ENTRY       D00001                      Drug
NAME        Water (JP18/USP);
            Purified water (JP18);
            Purified water in containers (JP18);
            Water, purified (USP);
            Sterile purified water in containers (JP18);
            Water for injection (JP18);
            Water for injection in containers (JP18);
            Sterile water (TN)
FORMULA     H2O
EXACT_MASS  18.0106
MOL_WEIGHT  18.0153
REMARK      Same as: C00001
            Therapeutic category: 7131
            Product: D00001<JP/US>
            Product (mixture): D05352<JP> D05354<JP> D06417<JP>
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 7732-18-5
            PubChem: 7847069
            ChEBI: 15377
            PDB-CCD: HOH O
            LigandBox: D00001
            NIKKAJI: J43.587B
ATOM        1
            1   O0  O    32.0259  -17.5852
BOND        0
///
ENTRY       D00002                      Drug
NAME        Nadide (JAN/USAN/INN);
            Nicotinamide adenine dinucleotide
FORMULA     C21H28N7O14P2
EXACT_MASS  664.1169
MOL_WEIGHT  664.433
REMARK      Same as: C00003
            ATC code: A11HA01
            Chemical structure group: DG00127
            Product (DG00127): D00036<JP>
EFFICACY    Coenzyme
COMMENT     Antagonist (to alcohol and narcotics)
DBLINKS     CAS: 53-84-9
            PubChem: 7847070
            ChEBI: 15846
            PDB-CCD: NAD NAJ
            LigandBox: D00002
            NIKKAJI: J136.554A
ATOM        44
            1   C1y C    15.6100   -9.9400
            2   C1y C    17.0100   -9.9400
            3   C1y C    17.4426   -8.6085
            4   O2x O    16.3100   -7.7856
            5   C1y C    15.1774   -8.6085
            6   O1a O    14.7871  -11.0726
            7   O1a O    17.8329  -11.0726
            8   C1b C    18.7622   -8.1797
            9   N5y N    13.8578   -6.4997 #+
            10  O2b O    20.1622   -8.1797
            11  P1b P    21.5622   -8.1797
            12  O2c O    22.9622   -8.1797
            13  P1b P    24.3622   -8.1797
            14  O2b O    25.7622   -8.1797
            15  O1c O    21.5622   -6.7900
            16  O1c O    24.3622   -6.7900
            17  O1c O    21.5623   -9.5900
            18  O1c O    24.3623   -9.5900
            19  C8x C    15.0702   -5.7997
            20  C8y C    15.0702   -4.3997
            21  C8x C    13.8578   -3.6997
            22  C8x C    12.6453   -4.3997
            23  C8x C    12.6453   -5.7997
            24  C5a C    16.2630   -3.7110
            25  N1a N    17.4576   -4.4009
            26  O5a O    16.2631   -2.3102
            27  C1y C    28.6362   -8.8389
            28  C1y C    29.0799  -10.1666
            29  C1y C    30.4799  -10.1561
            30  C1y C    30.9025   -8.8214
            31  O2x O    29.7637   -8.0071
            32  C1b C    27.1504   -8.2033
            33  N4y N    32.2017   -6.7081
            34  O1a O    28.2641  -11.3086
            35  O1a O    31.2975  -11.2643
            36  C8x C    33.0424   -5.5879
            37  N5x N    32.2360   -4.4434
            38  C8y C    30.8984   -4.8566
            39  C8y C    30.8781   -6.2565
            40  C8y C    29.6963   -4.1391
            41  N5x N    28.4038   -4.8214
            42  C8x C    28.4534   -6.2213
            43  N5x N    29.6556   -6.9388
            44  N1a N    29.6632   -2.7310
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     2   7 1 #Up
            8     3   8 1 #Down
            9     5   9 1 #Down
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   11  17 1
            18   13  18 1
            19    9  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24    9  23 1
            25   20  24 1
            26   24  25 1
            27   24  26 2
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   27  31 1
            33   27  32 1 #Up
            34   14  32 1
            35   30  33 1 #Up
            36   28  34 1 #Down
            37   29  35 1 #Down
            38   33  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 1
            42   33  39 1
            43   38  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   39  43 2
            48   40  44 1
///
ENTRY       D00003                      Drug
NAME        Oxygen (JP18/USP)
FORMULA     O2
EXACT_MASS  31.9898
MOL_WEIGHT  31.9988
REMARK      Same as: C00007
            Therapeutic category: 7990
            ATC code: V03AN01
            Chemical structure group: DG01164
            Product (DG01164): D00003<JP/US>
EFFICACY    Medical gases
DBLINKS     CAS: 7782-44-7
            PubChem: 7847071
            ChEBI: 15379
            PDB-CCD: OXY
            LigandBox: D00003
            NIKKAJI: J44.420K
ATOM        2
            1   O0  O    24.4255  -17.2137
            2   O0  O    26.1055  -17.2137
BOND        1
            1     1   2 2
///
ENTRY       D00004                      Drug
NAME        Carbon dioxide (JP18/USP);
            Carbon dioxide (TN)
FORMULA     CO2
EXACT_MASS  43.9898
MOL_WEIGHT  44.0095
REMARK      Same as: C00011
            Therapeutic category: 7990
            ATC code: V03AN02
            Product: D00004<JP/US>
EFFICACY    Medical gases
DBLINKS     CAS: 124-38-9
            PubChem: 7847072
            ChEBI: 16526
            PDB-CCD: CO2
            LigandBox: D00004
            NIKKAJI: J43.600C
ATOM        3
            1   C0  C    21.8400  -11.9918
            2   O0  O    20.6288  -12.6940
            3   O0  O    23.0512  -12.6940
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D00005                      Drug
NAME        Flavin adenine dinucleotide (JAN);
            Adeflavin (TN)
FORMULA     C27H33N9O15P2
EXACT_MASS  785.1571
MOL_WEIGHT  785.5497
REMARK      Same as: C00016
            Chemical structure group: DG02941
            Product (DG02941): D02011<JP>
            Product (mixture): D04959<JP>
EFFICACY    Supplement (vitamin B2)
COMMENT     Coenzyme form of vitamin B2
DBLINKS     CAS: 146-14-5
            PubChem: 7847073
            ChEBI: 16238
            PDB-CCD: FAD FAE
            LigandBox: D00005
            NIKKAJI: J39.053D
ATOM        53
            1   N4x N     5.3900   -8.0500
            2   C8y C     5.3900   -9.4500
            3   N5x N     6.6024  -10.1500
            4   C8y C     7.8149   -9.4500
            5   C8y C     7.8149   -8.0500
            6   C8y C     6.6024   -7.3500
            7   N4y N     9.0273  -10.1500
            8   C8y C    10.2397   -9.4500
            9   C8y C    10.2397   -8.0500
            10  N5x N     9.0273   -7.3500
            11  C8x C    11.4522  -10.1500
            12  C8y C    12.6646   -9.4500
            13  C8y C    12.6646   -8.0500
            14  C8x C    11.4522   -7.3500
            15  O5x O     6.6024   -5.9502
            16  O5x O     4.1776  -10.1500
            17  C1a C    13.8811   -7.3477
            18  C1a C    13.8811  -10.1523
            19  C1b C     9.0273  -12.4600
            20  C1c C    10.2418  -13.1612
            21  C1c C    11.4383  -12.4702
            22  C1c C    12.6251  -13.1554
            23  C1b C    13.8166  -12.4672
            24  O2b O    15.0060  -13.1539
            25  O1a O    10.2418  -14.5598
            26  O1a O    12.6253  -14.5598
            27  O1a O    11.4384  -11.0603
            28  P1b P    16.4060  -13.1539
            29  O2c O    17.8060  -13.1539
            30  O1c O    16.4060  -11.7539
            31  O1c O    16.4060  -14.5539
            32  P1b P    19.2060  -13.1539
            33  O2b O    20.6060  -13.1539
            34  O1c O    19.2059  -11.7602
            35  O1c O    19.2061  -14.5598
            36  C1y C    23.0309  -13.1539
            37  C1b C    21.8184  -12.4539
            38  C1y C    23.4423  -14.4920
            39  C1y C    24.8422  -14.5139
            40  C1y C    25.2956  -13.1894
            41  O2x O    24.1761  -12.3488
            42  O1a O    22.6054  -15.6065
            43  O1a O    25.6386  -15.6468
            44  N5x N    23.1000   -9.1000
            45  C8x C    23.1000  -10.5000
            46  N5x N    24.3124  -11.2000
            47  C8y C    25.5249  -10.5000
            48  C8y C    25.5249   -9.1000
            49  C8y C    24.3124   -8.4000
            50  N4y N    26.8564  -10.9326
            51  C8x C    27.6793   -9.8000
            52  N5x N    26.8564   -8.6674
            53  N1a N    24.3124   -7.0002
BOND        58
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    6  15 2
            18    2  16 2
            19   13  17 1
            20   12  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1 #Up
            28   22  26 1 #Up
            29   21  27 1 #Down
            30   24  28 1
            31   28  29 1
            32   28  30 2
            33   28  31 1
            34   29  32 1
            35   32  33 1
            36   32  34 2
            37   32  35 1
            38   36  37 1 #Up
            39   33  37 1
            40   36  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   36  41 1
            45   38  42 1 #Down
            46   39  43 1 #Down
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54   50  51 1
            55   51  52 2
            56   48  52 1
            57   40  50 1 #Up
            58   49  53 1
///
ENTRY       D00006                      Drug
NAME        Pyridoxal phosphate hydrate (JP18);
            Pyridoxal phosphate monohydrate;
            Hipyridoxin (TN)
FORMULA     C8H10NO6P. H2O
EXACT_MASS  265.0351
MOL_WEIGHT  265.1571
REMARK      Therapeutic category: 3134
            ATC code: A11HA06
            Chemical structure group: DG00132
            Product (DG00132): D00006<JP>
            Product (mixture): D04919<JP> D08829<JP>
EFFICACY    Supplement (vitamin B6)
COMMENT     See Pyridoxal [CPD:C00250]
            Coenzyme form of vitamin B6
INTERACTION  
DBLINKS     CAS: 41468-25-1
            PubChem: 7847074
            LigandBox: D00006
            NIKKAJI: J1.592.622H
ATOM        17
            1   C8y C    31.3003  -17.4936
            2   C8y C    30.0742  -16.7938
            3   C8x C    31.3003  -18.9059
            4   C1b C    32.5071  -16.7872
            5   C8y C    28.8673  -17.4936
            6   C4a C    30.0677  -15.4008
            7   N5x N    30.0742  -19.6183
            8   O2b O    33.7140  -17.4871
            9   C8y C    28.8673  -18.9059
            10  O1a O    27.6540  -16.7938
            11  O4a O    31.2746  -14.6946
            12  P1b P    35.0943  -17.5062
            13  C1a C    27.6540  -19.5991
            14  O1c O    36.4874  -17.5062
            15  O1c O    35.0879  -18.9059
            16  O1c O    35.0943  -16.1133
            17  O0  O    40.6700  -17.6400
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2
///
ENTRY       D00007                      Drug
NAME        Glutamic acid (USP);
            L-Glutamic acid (JP18)
FORMULA     C5H9NO4
EXACT_MASS  147.0532
MOL_WEIGHT  147.1293
REMARK      Same as: C00025
            Product (mixture): D02397<JP> D04480<JP>
EFFICACY    Dietary supplement
DBLINKS     CAS: 56-86-0
            PubChem: 7847075
            ChEBI: 16015
            PDB-CCD: GGL GLU
            LigandBox: D00007
            NIKKAJI: J9.171E
ATOM        10
            1   C1c C    23.8372  -17.4608
            2   C1b C    25.0252  -16.7233
            3   C6a C    22.6023  -16.7994
            4   N1a N    23.8781  -18.8595
            5   C1b C    26.2601  -17.3788
            6   O6a O    21.4434  -17.5954
            7   O6a O    22.6198  -15.4007
            8   C6a C    27.4482  -16.6414
            9   O6a O    28.6830  -17.3028
            10  O6a O    27.4714  -15.2426
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D00008                      Drug
NAME        Hydrogen peroxide (USP);
            Oxydol (JP18);
            Oxyfull (TN)
FORMULA     H2O2
EXACT_MASS  34.0055
MOL_WEIGHT  34.0147
REMARK      Same as: C00027
            Therapeutic category: 2614
            ATC code: A01AB02 D08AX01 D11AX25 S02AA06
            Product: D00008<JP>
EFFICACY    Disinfectant (topical)
DBLINKS     CAS: 7722-84-1
            PubChem: 7847076
            ChEBI: 16240
            PDB-CCD: PEO
            LigandBox: D00008
            NIKKAJI: J98.262H
ATOM        2
            1   O1a O    18.3400   -7.5600
            2   O1a O    19.8800   -7.5600
BOND        1
            1     1   2 1
///
ENTRY       D00009                      Drug
NAME        Glucose (JP18);
            Purified glucose (JP18);
            D-Glucose
FORMULA     C6H12O6
EXACT_MASS  180.0634
MOL_WEIGHT  180.1559
REMARK      Same as: C00031
            Therapeutic category: 3231
            ATC code: B05CX01 V04CA02 V06DC01
            Chemical structure group: DG00188
            Product (DG00188): D00009<JP> D02325<US>
            Product (mixture): D02019<JP> D04109<JP> D04963<JP> D04978<JP> D08741<JP> D08742<JP>
EFFICACY    Supplement (nutrient)
DBLINKS     CAS: 50-99-7
            PubChem: 7847077
            ChEBI: 4167
            PDB-CCD: BGC GLC
            LigandBox: D00009
            NIKKAJI: J4.109B
ATOM        12
            1   C1y C    24.2781  -16.5372
            2   C1y C    24.2781  -17.9377
            3   O2x O    25.4860  -15.8370
            4   C1b C    23.0643  -15.8370
            5   C1y C    25.4860  -18.6379
            6   O1a O    23.0643  -18.6379
            7   C1y C    26.7055  -16.5372
            8   O1a O    22.0023  -16.7474
            9   C1y C    26.7055  -17.9377
            10  O1a O    25.4860  -20.0383
            11  O1a O    27.9134  -15.8370
            12  O1a O    27.9134  -18.6379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       D00010                      Drug
NAME        Acetic acid, glacial (USP);
            Acetic acid (JP18/NF);
            Glacial acetic acid (JP18);
            Acetasol (TN)
FORMULA     C2H4O2
EXACT_MASS  60.0211
MOL_WEIGHT  60.052
REMARK      Same as: C00033
            Therapeutic category: 2649 2661 7149 7190
            ATC code: G01AD02 S02AA10
            Product: D00010<JP/US>
EFFICACY    Antibacterial, Antifungal, Emollient, Pharmaceutic aid (acidifying, flavor, lavage)
COMMENT     Treatment of superficial infections of the external auditory canal caused by organisms susceptible to the action of the antimicrobial
DBLINKS     CAS: 64-19-7
            PubChem: 7847078
            ChEBI: 15366
            PDB-CCD: ACT ACY
            LigandBox: D00010
            NIKKAJI: J2.355H
ATOM        4
            1   C6a C    24.5700  -15.7500
            2   C1a C    25.7840  -16.4527
            3   O6a O    23.3619  -16.4527
            4   O6a O    24.5700  -14.3503
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D00011                      Drug
NAME        Glycine (JP18/USP)
FORMULA     C2H5NO2
EXACT_MASS  75.032
MOL_WEIGHT  75.0666
REMARK      Same as: C00037
            ATC code: B05CX03
            Product: D00011<US>
            Product (mixture): D04480<JP> D04990<JP> D04993<JP>
EFFICACY    Supplement (glycine)
DBLINKS     CAS: 56-40-6
            PubChem: 7847079
            ChEBI: 15428
            PDB-CCD: GLY
            LigandBox: D00011
            NIKKAJI: J1.163K
ATOM        5
            1   O6a O    23.7309  -18.2709
            2   C6a C    24.9434  -17.5708
            3   C1b C    26.1560  -18.2709
            4   O6a O    24.9434  -16.1709
            5   N1a N    27.3867  -17.5601
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
///
ENTRY       D00012                      Drug
NAME        Alanine (USP);
            L-Alanine (JP18)
FORMULA     C3H7NO2
EXACT_MASS  89.0477
MOL_WEIGHT  89.0932
REMARK      Same as: C00041
            Product (mixture): D04480<JP>
EFFICACY    Supplement (alanine)
DBLINKS     CAS: 56-41-7
            PubChem: 7847080
            ChEBI: 16977
            PDB-CCD: ALA
            LigandBox: D00012
            NIKKAJI: J9.168E
ATOM        6
            1   O6a O     4.6200  -11.8300
            2   C6a C     5.8324  -11.1300
            3   C1c C     7.0449  -11.8300
            4   C1a C     8.2573  -11.1300
            5   O6a O     5.8324   -9.7302
            6   N1a N     7.0449  -13.2298
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Down
///
ENTRY       D00013                      Drug
NAME        Aspartic acid (USP/INN);
            L-Aspartic acid (JP18)
FORMULA     C4H7NO4
EXACT_MASS  133.0375
MOL_WEIGHT  133.1027
REMARK      Same as: C00049
EFFICACY    Supplement (amino acid)
DBLINKS     CAS: 56-84-8
            PubChem: 7847081
            ChEBI: 17053
            PDB-CCD: ASP IAS
            LigandBox: D00013
            NIKKAJI: J9.169C
ATOM        9
            1   O6a O    29.0500  -17.5000
            2   C6a C    30.2400  -16.8000
            3   C1c C    31.5000  -17.5000
            4   C1b C    32.6900  -16.8000
            5   C6a C    33.8800  -17.5000
            6   O6a O    35.1400  -16.8000
            7   O6a O    30.2400  -15.4000
            8   N1a N    31.5000  -18.9000
            9   O6a O    33.8800  -18.9000
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     5   9 2
///
ENTRY       D00014                      Drug
NAME        Glutathione (JP18);
            Glutathione (reduced type);
            Tathion (TN)
FORMULA     C10H17N3O6S
EXACT_MASS  307.0838
MOL_WEIGHT  307.3235
REMARK      Same as: C00051
            Therapeutic category: 1319 3922
            ATC code: V03AB32
            Chemical structure group: DG01158
            Product (DG01158): D00014<JP>
EFFICACY    Antidote
DBLINKS     CAS: 70-18-8
            PubChem: 7847082
            ChEBI: 16856
            PDB-CCD: GSH VDW
            LigandBox: D00014
            NIKKAJI: J10.686K
ATOM        20
            1   O6a O     9.3800   -7.8400
            2   C6a C    10.5924   -7.1400
            3   C1c C    11.8049   -7.8400
            4   C1b C    13.0173   -7.1400
            5   C1b C    14.2297   -7.8400
            6   C5a C    15.4422   -7.1400
            7   N1b N    16.6546   -7.8400
            8   C1c C    17.8670   -7.1400
            9   C5a C    19.0795   -7.8400
            10  N1b N    20.2919   -7.1400
            11  C1b C    21.5044   -7.8400
            12  C6a C    22.7168   -7.1400
            13  O6a O    23.9292   -7.8400
            14  O6a O    10.5924   -5.7402
            15  N1a N    11.8049   -9.2398
            16  O5a O    15.4422   -5.7403
            17  C1b C    17.8670   -5.7401
            18  S1a S    19.0667   -5.0474
            19  O5a O    19.0795   -9.2397
            20  O6a O    22.7168   -5.7404
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    3  15 1 #Down
            15    6  16 2
            16    8  17 1 #Up
            17   17  18 1
            18    9  19 2
            19   12  20 2
///
ENTRY       D00015                      Drug
NAME        Glutamine (USP);
            L-Glutamine (JP18);
            Levoglutamide;
            Endari (TN);
            Nutrestore (TN)
FORMULA     C5H10N2O3
EXACT_MASS  146.0691
MOL_WEIGHT  146.1445
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Same as: C00064
            Therapeutic category: 2322
            ATC code: A16AA03
            Product: D00015<JP/US>
            Product (mixture): D04363<JP>
EFFICACY    Anti-ulcerative, Dietary supplement
  DISEASE   Sickle cell disease [DS:H00229]
INTERACTION  
DBLINKS     CAS: 56-85-9
            PubChem: 7847083
            ChEBI: 18050
            PDB-CCD: GLN
            LigandBox: D00015
            NIKKAJI: J9.170G
ATOM        10
            1   C1c C    23.8378  -17.4606
            2   C1b C    25.0254  -16.7178
            3   C6a C    22.6035  -16.7995
            4   N1a N    23.8787  -18.8587
            5   C1b C    26.2597  -17.3787
            6   O6a O    21.4451  -17.5952
            7   O6a O    22.6209  -15.4015
            8   C5a C    27.4472  -16.6416
            9   N1a N    28.6814  -17.3027
            10  O5a O    27.4704  -15.2435
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D00016                      Drug
NAME        Serine (USP);
            L-Serine (JP18)
FORMULA     C3H7NO3
EXACT_MASS  105.0426
MOL_WEIGHT  105.0926
REMARK      Same as: C00065
EFFICACY    Supplement (serine)
DBLINKS     CAS: 56-45-1
            PubChem: 7847084
            ChEBI: 17115
            PDB-CCD: SER
            LigandBox: D00016
            NIKKAJI: J1.195I
ATOM        7
            1   C1c C    23.5961  -17.5357
            2   C6a C    22.4445  -16.7873
            3   C1b C    24.8238  -16.8518
            4   N1a N    23.6370  -18.9388
            5   O6a O    21.2226  -17.4714
            6   O6a O    22.4677  -15.3785
            7   O1a O    26.0339  -17.5708
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       D00017                      Drug
NAME        Formaldehyde (USP);
            Formalin (JP18)
FORMULA     CH2O
EXACT_MASS  30.0106
MOL_WEIGHT  30.026
REMARK      Same as: C00067
            Therapeutic category: 2619 2730 7321
            Product: D00017<JP>
            Product (mixture): D04842<JP> D04846<JP> D04861<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 50-00-0
            PubChem: 7847085
            ChEBI: 16842
            PDB-CCD: FOR
            LigandBox: D00017
            NIKKAJI: J2.294B
ATOM        2
            1   C2a C    22.4108  -16.0439
            2   O0  O    21.0101  -16.0313
BOND        1
            1     1   2 2
///
ENTRY       D00018                      Drug
NAME        Ascorbic acid (JP18/USP/INN);
            Ascoltin (TN);
            Ascorbicap (TN);
            ASCOR (TN)
FORMULA     C6H8O6
EXACT_MASS  176.0321
MOL_WEIGHT  176.1241
REMARK      Same as: C00072
            Therapeutic category: 3140
            ATC code: A11GA01 G01AD03 S01XA15
            Chemical structure group: DG00126
            Product (DG00126): D00018<JP/US>
            Product (mixture): D04899<JP> D04909<JP> D04967<JP> D07851<JP> D08739<JP> D08830<JP> D11552<US>
EFFICACY    Antiscorbutic, Supplement (vitamin C)
  DISEASE   Scurvy [DS:H01580]
INTERACTION  
DBLINKS     CAS: 50-81-7
            PubChem: 7847086
            ChEBI: 29073
            PDB-CCD: ASC
            LigandBox: D00018
            NIKKAJI: J2.301I
ATOM        12
            1   C1y C    36.8309  -12.5307
            2   C2y C    37.2787  -13.8509
            3   O7x O    37.9650  -11.7163
            4   C2y C    38.6804  -13.8509
            5   C7x C    39.0992  -12.5481
            6   O1a O    39.5121  -14.9793
            7   O6a O    40.0821  -11.5535
            8   C1c C    35.6242  -11.8340
            9   C1b C    34.4173  -12.5307
            10  O1a O    36.4634  -14.9886
            11  O1a O    35.6239  -10.4238
            12  O1a O    33.1846  -11.8191
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     4   5 1
            8     1   8 1
            9     8   9 1
            10    2  10 1
            11    8  11 1 #Down
            12    9  12 1
///
ENTRY       D00019                      Drug
NAME        Methionine (USP);
            L-Methionine (JP18);
            L-Methionine Z (TN)
FORMULA     C5H11NO2S
EXACT_MASS  149.051
MOL_WEIGHT  149.2113
REMARK      Same as: C00073
            ATC code: V03AB26
            Chemical structure group: DG01157
EFFICACY    Antidote
DBLINKS     CAS: 63-68-3
            PubChem: 7847087
            ChEBI: 16643
            PDB-CCD: MET
            LigandBox: D00019
            NIKKAJI: J9.174J
ATOM        9
            1   C1c C    24.5047  -19.4197
            2   C6a C    23.3598  -18.6719
            3   C1b C    25.7313  -18.7361
            4   N1a N    24.5455  -20.8273
            5   O6a O    22.1332  -19.3553
            6   O6a O    23.3772  -17.2641
            7   C1b C    26.9405  -19.4546
            8   S2a S    28.1672  -18.7712
            9   C1a C    29.3647  -19.4896
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       D00020                      Drug
NAME        Tryptophan (USP/INN);
            L-Tryptophan (JP18)
FORMULA     C11H12N2O2
EXACT_MASS  204.0899
MOL_WEIGHT  204.2252
REMARK      Same as: C00078
            ATC code: N06AX02
EFFICACY    Antidepressant, Supplement (tryptophan)
INTERACTION  
DBLINKS     CAS: 73-22-3
            PubChem: 7847088
            ChEBI: 16828
            PDB-CCD: TRP
            LigandBox: D00020
            NIKKAJI: J9.181B
ATOM        15
            1   C8y C    21.0700  -16.1000
            2   C8y C    22.4000  -16.3800
            3   C8y C    20.3700  -17.2900
            4   C8x C    20.3700  -14.8400
            5   C1b C    23.4500  -15.5400
            6   C8x C    22.4700  -17.7800
            7   N4x N    21.2100  -18.3400
            8   C8x C    18.9000  -17.2900
            9   C8x C    18.9700  -14.8400
            10  C1c C    24.7100  -16.1700
            11  C8x C    18.2000  -16.1000
            12  N1a N    24.7100  -17.6400
            13  C6a C    25.9000  -15.5400
            14  O6a O    27.0900  -16.2400
            15  O6a O    25.9000  -14.1400
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1 #Up
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    6   7 1
            16    9  11 1
///
ENTRY       D00021                      Drug
NAME        Phenylalanine (USP/INN);
            L-Phenylalanine (JP18)
FORMULA     C9H11NO2
EXACT_MASS  165.079
MOL_WEIGHT  165.1891
REMARK      Same as: C00079
EFFICACY    Supplement (phenylalanine)
DBLINKS     CAS: 63-91-2
            PubChem: 7847089
            ChEBI: 17295
            PDB-CCD: PHE
            LigandBox: D00021
            NIKKAJI: J9.175H
ATOM        12
            1   C8y C    25.3400  -16.0300
            2   C8x C    25.3400  -17.5000
            3   C8x C    24.0800  -18.2000
            4   C8x C    22.8900  -17.5000
            5   C8x C    22.8900  -16.0300
            6   C8x C    24.0800  -15.3300
            7   C1b C    26.5300  -15.3300
            8   C1c C    27.7200  -16.0300
            9   C6a C    28.9100  -15.3300
            10  O6a O    30.1000  -16.0300
            11  O6a O    28.9100  -13.9300
            12  N1a N    27.7200  -17.4300
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1 #Up
///
ENTRY       D00022                      Drug
NAME        Tyrosine (USP/INN);
            L-Tyrosine (JP18)
FORMULA     C9H11NO3
EXACT_MASS  181.0739
MOL_WEIGHT  181.1885
REMARK      Same as: C00082
EFFICACY    Supplement (tyrosine)
DBLINKS     CAS: 60-18-4
            PubChem: 7847090
            ChEBI: 17895
            PDB-CCD: TYR
            LigandBox: D00022
            NIKKAJI: J9.173A
ATOM        13
            1   C8y C    25.0600  -15.8200
            2   C8x C    25.0600  -17.2200
            3   C8x C    23.8700  -17.9200
            4   C8y C    22.6800  -17.2200
            5   C8x C    22.6800  -15.8200
            6   C8x C    23.8700  -15.1200
            7   C1b C    26.3200  -15.1200
            8   O1a O    21.4200  -17.9900
            9   C1c C    27.5100  -15.8200
            10  C6a C    28.7000  -15.1200
            11  O6a O    29.8900  -15.8200
            12  O6a O    28.7000  -13.7200
            13  N1a N    27.5100  -17.2200
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1 #Up
///
ENTRY       D00023                      Drug
NAME        Urea (JP18/USP);
            Carbamide;
            Pastaron (TN)
FORMULA     CH4N2O
EXACT_MASS  60.0324
MOL_WEIGHT  60.0553
REMARK      Same as: C00086
            Therapeutic category: 2669
            ATC code: B05BC02 D02AE01
            Chemical structure group: DG00183
            Product (DG00183): D00023<JP>
EFFICACY    Diuretic, Emollient, Keratolytic
DBLINKS     CAS: 57-13-6
            PubChem: 7847091
            ChEBI: 16199
            PDB-CCD: URE
            LigandBox: D00023
            NIKKAJI: J2.322A
ATOM        4
            1   C5a C    24.8500  -19.0400
            2   N1a N    23.6383  -19.7424
            3   N1a N    26.0617  -19.7424
            4   O5a O    24.8500  -17.6411
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D00024                      Drug
NAME        Sulfur, precipitated (USP);
            Sulfur, sublimed (USP);
            Sulfur (JP18);
            Bensulfoid (TN);
            Sastid (TN)
FORMULA     S
EXACT_MASS  31.9721
MOL_WEIGHT  32.065
REMARK      Same as: C00087
            Therapeutic category: 2659
            ATC code: D10AB02
            Product: D00024<JP>
            Product (mixture): D04811<JP> D08710<JP>
EFFICACY    Antifungal, Scabicide
DBLINKS     CAS: 7704-34-9
            PubChem: 7847092
            NIKKAJI: J3.750H
ATOM        1
            1   S0  S     4.9583  -12.2167
BOND        0
///
ENTRY       D00025                      Drug
NAME        Sucrose (JP18/NF);
            White soft sugar (JP18);
            Sugar, compressible (NF);
            Sugar, confectioner's (NF);
            Sugar spheres (NF);
            Sucrose, purified;
            Sucrose (TN)
FORMULA     C12H22O11
EXACT_MASS  342.1162
MOL_WEIGHT  342.2965
REMARK      Same as: C00089 G00370
            Therapeutic category: 7149
            Product: D00025<JP>
            Product (mixture): D04812<JP> D08810<JP>
EFFICACY    Pharmaceutic aid (flavor, tablet excipient, vehicle, solid carrier)
DBLINKS     CAS: 57-50-1
            PubChem: 7847093
            ChEBI: 17992
            PDB-CCD: SUC
            LigandBox: D00025
            NIKKAJI: J4.581K
ATOM        23
            1   C1z C    27.5095  -14.6890
            2   O2a O    26.4715  -15.6160
            3   O2x O    28.6757  -13.8492
            4   C1y C    27.9351  -15.9892
            5   C1b C    26.5299  -13.6918
            6   C1y C    25.2645  -16.3158
            7   C1y C    29.8012  -14.6656
            8   C1y C    29.3521  -15.9892
            9   O1a O    27.1130  -17.1263
            10  O1a O    25.2528  -14.2748
            11  O2x O    24.0400  -15.6160
            12  C1y C    25.2645  -17.7153
            13  C1b C    31.1365  -14.2457
            14  O1a O    30.1628  -17.1322
            15  C1y C    22.8387  -16.3217
            16  C1y C    24.0400  -18.4150
            17  O1a O    26.4656  -18.4150
            18  O1a O    31.9762  -15.3711
            19  C1y C    22.8387  -17.7153
            20  C1b C    21.6259  -15.6160
            21  O1a O    24.0400  -19.8145
            22  O1a O    21.6259  -18.4150
            23  O1a O    20.5586  -16.5258
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    7   8 1
            24   16  19 1
///
ENTRY       D00026                      Drug
NAME        L-Cysteine (JP18);
            Ecolan (TN)
FORMULA     C3H7NO2S
EXACT_MASS  121.0197
MOL_WEIGHT  121.1582
REMARK      Same as: C00097
            Therapeutic category: 3999
            Product: D00026<JP>
            Product (mixture): D04990<JP> D08739<JP>
EFFICACY    Sulfhydryl enzyme activator
DBLINKS     CAS: 52-90-4
            PubChem: 7847094
            ChEBI: 17561
            PDB-CCD: CYS
            LigandBox: D00026
            NIKKAJI: J9.167G
ATOM        7
            1   C1c C    21.0841  -15.4370
            2   C6a C    19.9159  -14.6895
            3   C1b C    22.2989  -14.7361
            4   N1a N    21.1309  -16.8388
            5   O6a O    18.7011  -15.3436
            6   O6a O    19.9159  -13.2877
            7   S1a S    23.5138  -15.4838
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       D00027                      Drug
NAME        Uracil (JAN/USAN)
FORMULA     C4H4N2O2
EXACT_MASS  112.0273
MOL_WEIGHT  112.0868
REMARK      Same as: C00106
            Product (mixture): D02131<JP>
EFFICACY    Antineoplastic (adjunct)
DBLINKS     CAS: 66-22-8
            PubChem: 7847095
            ChEBI: 17568
            PDB-CCD: URA
            LigandBox: D00027
            NIKKAJI: J4.842I
ATOM        8
            1   N4x N    25.4793  -18.6495
            2   C8y C    24.2610  -17.9559
            3   C8y C    25.4793  -20.0543
            4   C8x C    23.0602  -18.6554
            5   O5x O    24.2610  -16.5568
            6   N4x N    24.2726  -20.7598
            7   O5x O    26.6977  -20.7481
            8   C8x C    23.0602  -20.0603
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   8 1
///
ENTRY       D00028                      Drug
NAME        Glycerin (JP18/USP);
            Concentrated glycerin (JP18);
            Glycerin, concentrated (JAN);
            Glycerol (INN)
FORMULA     C3H8O3
EXACT_MASS  92.0473
MOL_WEIGHT  92.0938
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Same as: C00116
            Therapeutic category: 2357
            ATC code: A06AG04 A06AX01
            Product: D00028<JP>
            Product (mixture): D04285<JP> D04412<JP> D04802<JP> D04809<JP> D04875<JP> D04880<JP>
EFFICACY    Enema, Pharmaceutic aid (humectant, solvent)
COMMENT     Component of Glyceol (TN) [DR:D04285], Compound iodine glycerin [DR:D04412], Dental iodine glycerin [DR:D04880], Glycerin and potash solution [DR:D04809]
            Osmotic diuretics
INTERACTION  
DBLINKS     CAS: 56-81-5
            PubChem: 7847096
            ChEBI: 17754
            PDB-CCD: GOL
            LigandBox: D00028
            NIKKAJI: J1.916J
ATOM        6
            1   O1a O    19.0400  -16.5200
            2   C1b C    20.2524  -15.8200
            3   C1c C    21.4649  -16.5200
            4   C1b C    22.6773  -15.8200
            5   O1a O    23.8897  -16.5200
            6   O1a O    21.4649  -17.9198
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
///
ENTRY       D00029                      Drug
NAME        Biotin (JP18/USP/INN);
            Bioepiderm (TN)
FORMULA     C10H16N2O3S
EXACT_MASS  244.0882
MOL_WEIGHT  244.3106
REMARK      Same as: C00120
            Therapeutic category: 3190
            ATC code: A11HA05
            Chemical structure group: DG00131
            Product (DG00131): D00029<JP>
EFFICACY    Anti-inflammatory, Supplement (biotin)
COMMENT     Vitamin B7 (Vitamin H)
DBLINKS     CAS: 58-85-5
            PubChem: 7847097
            ChEBI: 15956
            PDB-CCD: BTN
            LigandBox: D00029
            NIKKAJI: J94.599D
ATOM        16
            1   C1y C    18.7455  -17.4465
            2   C1y C    17.3492  -17.4348
            3   C1y C    19.1779  -18.7728
            4   N1x N    19.1896  -16.1086
            5   N1x N    16.9110  -16.1086
            6   C1x C    16.9110  -18.7611
            7   S2x S    18.0444  -19.5907
            8   C1b C    20.3931  -19.4680
            9   C5x C    18.0503  -15.2789
            10  C1b C    21.6025  -18.7728
            11  O5x O    18.0503  -13.8709
            12  C1b C    22.8119  -19.4680
            13  C1b C    24.0214  -18.7728
            14  C6a C    25.2308  -19.4680
            15  O6a O    26.4402  -18.7728
            16  O6a O    25.2308  -20.8702
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5   9 1
            17    6   7 1
///
ENTRY       D00030                      Drug
NAME        Leucine (USP);
            L-Leucine (JP18)
FORMULA     C6H13NO2
EXACT_MASS  131.0946
MOL_WEIGHT  131.1729
REMARK      Same as: C00123
            Product (mixture): D04958<JP>
EFFICACY    Supplement (leucine)
DBLINKS     CAS: 61-90-5
            PubChem: 7847098
            ChEBI: 15603
            PDB-CCD: LEU
            LigandBox: D00030
            NIKKAJI: J1.167C
ATOM        9
            1   O6a O    21.6300  -12.7400
            2   C6a C    22.8424  -12.0400
            3   C1c C    24.0549  -12.7400
            4   C1b C    25.2673  -12.0400
            5   C1c C    26.4797  -12.7400
            6   C1a C    27.6922  -12.0400
            7   O6a O    22.8424  -10.6402
            8   N1a N    24.0549  -14.1398
            9   C1a C    26.4797  -14.1399
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     5   9 1
///
ENTRY       D00031                      Drug
NAME        Oxiglutatione (JAN/INN);
            Glutathione (TN)
FORMULA     C20H32N6O12S2
EXACT_MASS  612.152
MOL_WEIGHT  612.6311
REMARK      Same as: C00127
            Therapeutic category: 1319
            Product: D00031<JP>
EFFICACY    Ocular tissue perfusion and lavage
DBLINKS     CAS: 27025-41-8
            PubChem: 7847099
            ChEBI: 17858
            PDB-CCD: GDS
            LigandBox: D00031
            NIKKAJI: J415.688I
ATOM        40
            1   O6a O     5.2724   -3.7100
            2   C6a C     6.4849   -4.4100
            3   C1c C     7.6973   -3.7100
            4   C1b C     8.9097   -4.4100
            5   C1b C    10.1222   -3.7100
            6   C5a C    11.3346   -4.4100
            7   N1b N    12.5470   -3.7100
            8   C1c C    13.7595   -4.4100
            9   C5a C    14.9719   -3.7100
            10  N1b N    16.1844   -4.4100
            11  C1b C    17.3968   -3.7100
            12  C6a C    18.6092   -4.4100
            13  O6a O    19.8217   -3.7100
            14  O6a O     6.4849   -5.8098
            15  O5a O    11.3346   -5.8100
            16  N1a N     7.6973   -2.3100
            17  C1b C    13.7595   -5.8097
            18  O5a O    14.9719   -2.3100
            19  O6a O    18.6092   -5.8100
            20  S3a S    12.5699   -6.4966
            21  S3a S    12.5699   -7.8966
            22  C1b C    13.8108   -8.6129
            23  C1c C    13.8109  -10.0098
            24  C5a C    15.0077  -10.7008
            25  N1b N    12.5829  -10.7191
            26  N1b N    16.1953  -10.0150
            27  C1b C    17.3866  -10.7028
            28  C6a C    18.5759  -10.0160
            29  O5a O    15.0079  -12.1097
            30  O6a O    19.7663  -10.7033
            31  O6a O    18.5760   -8.6102
            32  C5a C    11.3794  -10.0244
            33  C1b C    10.1962  -10.7076
            34  O5a O    11.3790   -8.6103
            35  C1b C     9.0027  -10.0185
            36  C1c C     7.8145  -10.7047
            37  C6a C     6.6235  -10.0170
            38  N1a N     7.8145  -12.1098
            39  O6a O     5.4341  -10.7039
            40  O6a O     6.6234   -8.6103
BOND        39
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    6  15 2
            15    3  16 1
            16    8  17 1 #Down
            17    9  18 2
            18   12  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   23  22 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   24  29 2
            29   28  30 1
            30   28  31 2
            31   25  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   36  37 1 #Down
            37   36  38 1
            38   37  39 1
            39   37  40 2
///
ENTRY       D00032                      Drug
NAME        Histidine (USP/INN);
            L-Histidine (JP18)
FORMULA     C6H9N3O2
EXACT_MASS  155.0695
MOL_WEIGHT  155.1546
REMARK      Same as: C00135
EFFICACY    Pharmaceutic aid (buffering agent, stabilizing)
COMMENT     Precursor of Histamine
            essential amino acid
INTERACTION  
DBLINKS     CAS: 71-00-1
            PubChem: 7847100
            ChEBI: 15971
            PDB-CCD: HIS
            LigandBox: D00032
            NIKKAJI: J4.881J
ATOM        11
            1   C8x C    22.2600  -14.5600
            2   N5x N    22.7500  -15.8900
            3   C8y C    24.0800  -15.8900
            4   C8x C    24.5000  -14.4900
            5   N4x N    23.3800  -13.7200
            6   C1b C    25.3400  -16.5200
            7   C1c C    26.5300  -15.8200
            8   C6a C    27.7200  -16.5200
            9   O6a O    28.9800  -15.8200
            10  O6a O    27.7200  -17.9200
            11  N1a N    26.5300  -14.4200
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1 #Down
///
ENTRY       D00033                      Drug
NAME        Phenol (JP18/USP);
            Liquefied phenol (JP18);
            Phenol for disinfection (JP18);
            Phenol, liquefied;
            Paoscle (TN);
            Phenol (TN);
            Liquefied phenol (TN);
            Phenol for disinfection (TN)
FORMULA     C6H6O
EXACT_MASS  94.0419
MOL_WEIGHT  94.1112
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Same as: C00146
            Therapeutic category: 2559 2619 2730 7322
            ATC code: C05BB05 D08AE03 N01BX03 R02AA19
            Chemical structure group: DG00301
            Product (DG00301): D00033<JP> D06534<JP>
            Product (mixture): D04412<JP> D04802<JP> D04840<JP>
EFFICACY    Analgesic, Anesthetic (oral), Antipruritic, Disinfectant, Hemorrhoid agent (sclerosing), Pharmaceutic aid (preservative)
COMMENT     Volume percent 88 or more of Phenol is contained in the Liquefied phenol.
            Volume percent 95 or more of Phenol [DR:D00033] is contained in the Phenol for disinfection.
INTERACTION  
DBLINKS     CAS: 108-95-2
            PubChem: 7847101
            ChEBI: 15882
            PDB-CCD: IPH
            LigandBox: D00033
            NIKKAJI: J2.873H
ATOM        7
            1   C8y C    24.5637  -18.4566
            2   C8x C    23.3622  -19.1533
            3   C8x C    25.7843  -19.1533
            4   O1a O    24.5637  -17.0698
            5   C8x C    23.3622  -20.5592
            6   C8x C    25.7843  -20.5592
            7   C8x C    24.5637  -21.2686
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       D00034                      Drug
NAME        Adenine (JAN/USP);
            Leucon (TN)
FORMULA     C5H5N5
EXACT_MASS  135.0545
MOL_WEIGHT  135.1267
REMARK      Same as: C00147
            Therapeutic category: 4191
            Product: D00034<JP>
            Product (mixture): D08741<JP>
EFFICACY    Cell activator
DBLINKS     CAS: 73-24-5
            PubChem: 7847102
            ChEBI: 16708
            PDB-CCD: ADE
            LigandBox: D00034
            NIKKAJI: J5.257D
ATOM        10
            1   C8y C    24.4301  -15.4002
            2   C8y C    24.4301  -16.8002
            3   N5x N    25.6426  -17.5002
            4   C8x C    26.8551  -16.8002
            5   N5x N    26.8551  -15.4002
            6   C8y C    25.6426  -14.7002
            7   N5x N    23.0986  -14.9676
            8   C8x C    22.2757  -16.1002
            9   N4x N    23.0986  -17.2328
            10  N1a N    25.6426  -13.3004
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
///
ENTRY       D00035                      Drug
NAME        Proline (USP);
            L-Proline (JP18)
FORMULA     C5H9NO2
EXACT_MASS  115.0633
MOL_WEIGHT  115.1305
REMARK      Same as: C00148
EFFICACY    Supplement (proline)
DBLINKS     CAS: 147-85-3
            PubChem: 7847103
            ChEBI: 17203
            PDB-CCD: PRO
            LigandBox: D00035
            NIKKAJI: J9.117K
ATOM        8
            1   C1x C    22.5400  -17.9900
            2   C1x C    22.9600  -19.2500
            3   C1x C    24.3600  -19.2500
            4   C1y C    24.7800  -17.9200
            5   N1x N    23.6600  -17.0800
            6   C6a C    25.9700  -17.2200
            7   O6a O    27.2300  -17.9200
            8   O6a O    25.9700  -15.8200
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Down
            7     6   7 1
            8     6   8 2
///
ENTRY       D00036                      Drug
NAME        Niacinamide (USP);
            Nicotinamide (JP18/INN)
FORMULA     C6H6N2O
EXACT_MASS  122.048
MOL_WEIGHT  122.1246
REMARK      Same as: C00153
            Therapeutic category: 3132
            ATC code: A11HA01
            Chemical structure group: DG00127
            Product (DG00127): D00036<JP>
            Product (mixture): D04252<JP> D04915<JP> D07851<JP> D08830<JP>
EFFICACY    Supplement (nicotinic acid)
DBLINKS     CAS: 98-92-0
            PubChem: 7847104
            ChEBI: 17154
            PDB-CCD: NCA
            LigandBox: D00036
            NIKKAJI: J3.988H
ATOM        9
            1   C8y C    25.1300  -17.0100
            2   C8x C    23.8700  -16.3100
            3   C8x C    25.1300  -18.4100
            4   C5a C    26.3200  -16.3100
            5   C8x C    22.6800  -17.0100
            6   N5x N    23.8700  -19.1100
            7   N1a N    27.5100  -17.0100
            8   O5a O    26.3200  -14.9100
            9   C8x C    22.6800  -18.4100
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       D00037                      Drug
NAME        Citric acid, anhydrous (USP);
            Anhydrous citric acid (JP18);
            Citric acid anhydrous (JAN)
FORMULA     C6H8O7
EXACT_MASS  192.027
MOL_WEIGHT  192.1235
REMARK      Same as: C00158
            ATC code: A09AB04
            Chemical structure group: DG00111
            Product (DG00111): D01222<JP>
            Product (mixture): D02953<US> D02955<US> D10793<JP/US>
EFFICACY    Pharmaceutic aid (buffering agent, flavor)
DBLINKS     CAS: 77-92-9
            PubChem: 7847105
            ChEBI: 30769
            PDB-CCD: CIT FLC
            LigandBox: D00037
            NIKKAJI: J2.824J
ATOM        13
            1   O6a O    22.8900  -21.6300
            2   C6a C    24.0800  -20.9300
            3   C1b C    25.2700  -21.6300
            4   C1d C    26.4600  -20.9300
            5   C1b C    27.6500  -21.6300
            6   C6a C    28.8400  -20.9300
            7   O6a O    30.0300  -21.6300
            8   O6a O    24.0800  -19.5300
            9   O6a O    28.8400  -19.6700
            10  C6a C    26.4600  -19.5300
            11  O6a O    27.6500  -18.6900
            12  O6a O    25.2700  -18.6900
            13  O1a O    26.8100  -22.5400
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     4  10 1
            10   10  11 1
            11   10  12 2
            12    4  13 1
///
ENTRY       D00038                      Drug
NAME        Benzoic acid (JP18/USP);
            Benzoic acid (TN)
FORMULA     C7H6O2
EXACT_MASS  122.0368
MOL_WEIGHT  122.1213
REMARK      Same as: C00180
            Therapeutic category: 7319
            Product: D00038<JP>
EFFICACY    Antifungal, Antiseptic
DBLINKS     CAS: 65-85-0
            PubChem: 7847106
            ChEBI: 30746
            PDB-CCD: BEZ
            LigandBox: D00038
            NIKKAJI: J2.358B
ATOM        9
            1   C8y C    21.2100  -16.9763
            2   C8x C    20.0003  -17.6676
            3   C8x C    22.4262  -17.6676
            4   C6a C    21.2037  -15.5809
            5   C8x C    20.0003  -19.0759
            6   C8x C    22.4262  -19.0759
            7   O6a O    22.4069  -14.8832
            8   O6a O    19.9938  -14.8897
            9   C8x C    21.2100  -19.7863
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       D00039                      Drug
NAME        Valine (USP);
            L-Valine (JP18)
FORMULA     C5H11NO2
EXACT_MASS  117.079
MOL_WEIGHT  117.1463
REMARK      Same as: C00183
            Product (mixture): D04958<JP>
EFFICACY    Supplement (valine)
DBLINKS     CAS: 72-18-4
            PubChem: 7847107
            ChEBI: 16414
            PDB-CCD: VAL
            LigandBox: D00039
            NIKKAJI: J9.179K
ATOM        8
            1   C1c C    24.8500  -19.0764
            2   C1c C    26.0666  -18.3804
            3   C6a C    23.6334  -18.3629
            4   N1a N    24.8442  -20.4802
            5   C1a C    27.2716  -19.0881
            6   C1a C    26.0725  -16.9825
            7   O6a O    22.4226  -19.0589
            8   O6a O    23.6392  -16.9707
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
///
ENTRY       D00040                      Drug
NAME        Cholesterol (JP18/NF);
            Cholesterol (TN)
FORMULA     C27H46O
EXACT_MASS  386.3549
MOL_WEIGHT  386.6535
REMARK      Same as: C00187
            Product (mixture): D05332<JP>
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 57-88-5
            PubChem: 7847108
            ChEBI: 16113
            PDB-CCD: CLR
            LigandBox: D00040
            NIKKAJI: J2.804E
ATOM        28
            1   C1y C    26.9492  -18.8344
            2   C1y C    25.7801  -19.5091
            3   C1z C    26.9492  -17.4851
            4   C1x C    29.2871  -18.8344
            5   C1y C    24.6170  -18.8344
            6   C1x C    25.7743  -20.8584
            7   C1y C    28.1298  -16.8105
            8   C1x C    25.7801  -16.8105
            9   C1a C    26.9432  -16.1359
            10  C1x C    29.2871  -17.4851
            11  C1z C    23.4364  -19.5091
            12  C1x C    24.6170  -17.4851
            13  C2x C    24.6170  -21.5331
            14  C1c C    28.1298  -15.4613
            15  C2y C    23.4364  -20.8584
            16  C1x C    22.2733  -18.8344
            17  C1a C    23.4247  -18.1598
            18  C1b C    29.3221  -14.7749
            19  C1a C    26.9316  -14.7693
            20  C1x C    22.2733  -21.5331
            21  C1x C    21.1042  -19.5091
            22  C1b C    30.5143  -15.4669
            23  C1y C    21.1042  -20.8584
            24  C1b C    31.7066  -14.7749
            25  O1a O    19.9236  -21.5331
            26  C1c C    32.9046  -15.4669
            27  C1a C    34.0969  -14.7807
            28  C1a C    32.8988  -17.1242
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
///
ENTRY       D00041                      Drug
NAME        Threonine (USP);
            L-Threonine (JP18)
FORMULA     C4H9NO3
EXACT_MASS  119.0582
MOL_WEIGHT  119.1192
REMARK      Same as: C00188
EFFICACY    Supplement (threonine)
DBLINKS     CAS: 72-19-5
            PubChem: 7847109
            ChEBI: 16857
            PDB-CCD: THR
            LigandBox: D00041
            NIKKAJI: J21.883I
ATOM        8
            1   O6a O    15.3300   -9.7300
            2   C6a C    16.5424   -9.0300
            3   C1c C    17.7549   -9.7300
            4   C1c C    18.9673   -9.0300
            5   C1a C    20.1797   -9.7300
            6   O6a O    16.5424   -7.6302
            7   N1a N    17.7549  -11.1298
            8   O1a O    18.9673   -7.6300
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     4   8 1 #Down
///
ENTRY       D00042                      Drug
NAME        Cobamamide (JAN/INN);
            Calomide (TN)
FORMULA     C72H100CoN18O17P
EXACT_MASS  1578.6583
MOL_WEIGHT  1579.5818
REMARK      Same as: C00194
            Therapeutic category: 3136
            ATC code: B03BA04
            Product: D00042<JP>
EFFICACY    Anti-anemic, Supplement (vitamin B12)
COMMENT     Coenzyme form of vitamin B12
DBLINKS     CAS: 13870-90-1
            PubChem: 7847110
            NIKKAJI: J2.221.278H
ATOM        109
            1   Z   Co   15.2166  -11.6347 #+
            2   N2x N    13.8876  -10.3735
            3   N1y N    13.8876  -13.0312 #-
            4   N2x N    16.5904  -10.4185
            5   N2x N    16.5604  -13.0011
            6   N5x N    17.3304  -21.7582
            7   C1z C    12.6641  -10.5685
            8   C2y C    14.1054   -9.1573
            9   C1y C    12.6641  -12.8509
            10  C2y C    14.0903  -14.2548
            11  C2y C    16.3276   -9.1947
            12  C2y C    17.8366  -10.5311
            13  C2y C    16.3427  -14.2097
            14  C2y C    17.8066  -12.8359
            15  C8y C    18.4941  -22.1261
            16  C8x C    16.6171  -22.7493
            17  C1z C    12.1008   -9.4499
            18  C1a C    11.4477  -10.8990
            19  C1y C    12.9943   -8.5790
            20  C2y C    15.2240   -8.7369
            21  C1y C    12.1008  -13.9545
            22  C1z C    12.9943  -14.8330
            23  C2y C    15.2240  -14.6902
            24  C1z C    17.4088   -8.5790
            25  C1y C    18.3322   -9.3974
            26  C2x C    18.2947  -11.6798
            27  C1y C    17.4238  -14.8030
            28  C1z C    18.3322  -13.9545
            29  C8y C    18.4865  -23.3499
            30  C8x C    19.5452  -21.5255
            31  N4y N    17.3304  -23.7327
            32  C1b C     9.2522   -9.4425
            33  C1a C    11.7705   -8.2413
            34  C1b C    13.0168   -7.3404
            35  C1a C    15.2166   -7.4830
            36  C1b C    10.7645  -14.0821
            37  C1b C    12.6293  -17.0442
            38  C1a C    13.8931  -17.5907
            39  C1a C    15.2166  -15.9290
            40  C1b C    17.4012   -7.3254
            41  C1a C    15.9974   -6.2264
            42  C1b C    19.5784   -9.3900
            43  C1b C    17.5514  -16.0416
            44  C1a C    19.5333  -13.6393
            45  C1a C    18.7900  -15.1256
            46  C8x C    19.5452  -23.9580
            47  C8y C    20.6038  -22.1261
            48  C1y C    11.7386  -25.9158
            49  C5a C     8.6441   -8.3689
            50  C1b C    11.9508   -6.7173
            51  C5a C    10.3290  -15.2308
            52  C1b C    11.4081  -17.3873
            53  C5a C    18.4748   -6.7023
            54  C1b C    20.1791   -8.3088
            55  C1b C    18.6775  -16.5521
            56  C8y C    20.6038  -23.3499
            57  C1a C    21.6623  -21.5255
            58  C1y C    11.3707  -24.7447
            59  O2x O    10.6799  -26.5165
            60  N1a N     7.4053   -8.4239
            61  O5a O     9.2672   -7.3027
            62  C5a C    11.9658   -5.4711
            63  N1a N     9.1054  -15.4335
            64  O5a O    11.1100  -16.1768
            65  C5a C    11.4007  -18.6336
            66  N1a N    18.4674   -5.4561
            67  O5a O    19.5560   -7.3178
            68  C5a C    21.4253   -8.3014
            69  C5a C    18.7977  -17.7833
            70  C1a C    21.6623  -23.9580
            71  C1y C    10.1395  -24.7297
            72  O1a O    12.0989  -23.7687
            73  C1y C     9.7641  -25.8858
            74  N1a N    10.8923   -4.8477
            75  O5a O    13.0468   -4.8628
            76  N1b N    10.3271  -19.2567
            77  O5a O    12.4593  -19.2643
            78  N1a N    22.0410   -7.2202
            79  O5a O    22.0558   -9.3824
            80  N1a N    17.7842  -18.4966
            81  O5a O    19.9387  -18.3015
            82  O2b O     9.4336  -23.7312
            83  C1b C     8.5103  -26.3062
            84  C1b C    10.3271  -20.5406
            85  P1b P     8.0748  -23.1306
            86  O1a O     8.2551  -27.5975
            87  C1c C     9.2085  -21.1861
            88  O2b O     9.2159  -22.4700
            89  O1c O     6.9338  -22.4700 #-
            90  O1c O     7.1439  -24.0615
            91  C1a C     8.1049  -20.5406
            92  C1y C    22.8073  -12.6701
            93  O2x O    23.8282  -11.9268
            94  C1y C    23.2050  -13.8713
            95  C1y C    24.8793  -12.7152
            96  C1y C    24.4813  -13.8713
            97  O1a O    22.7922  -15.0874
            98  N4y N    26.0654  -12.3322
            99  O1a O    25.0896  -14.9224
            100 C8y C    27.0491  -13.0154
            101 C8x C    26.5085  -11.0409
            102 C8y C    28.1902  -12.1746
            103 N5x N    27.1691  -14.3293
            104 N5x N    27.8449  -11.0485
            105 C8y C    29.3539  -12.6925
            106 C8x C    28.4003  -14.8697
            107 N5x N    29.5039  -14.0589
            108 N1a N    30.3748  -11.9268
            109 C1b C    21.4859  -11.6156 #-
BOND        119
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99   92  93 1
            100  92  94 1
            101  93  95 1
            102  94  96 1
            103  94  97 1 #Down
            104  95  98 1 #Up
            105  96  99 1 #Down
            106  98 100 1
            107  98 101 1
            108 100 102 2
            109 100 103 1
            110 101 104 2
            111 102 105 1
            112 103 106 2
            113 105 107 2
            114 105 108 1
            115  95  96 1
            116 102 104 1
            117 106 107 1
            118  92 109 1 #Up
            119   1 109 1
///
ENTRY       D00043                      Drug
NAME        Isoflurophate;
            Fluostigmine;
            Floropryl (TN)
FORMULA     C6H14FO3P
EXACT_MASS  184.0665
MOL_WEIGHT  184.1457
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
              DG01594  Butyrylcholinesterase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C00202
            ATC code: S01EB07
EFFICACY    Acetylcholinesterase inhibitor, Butyrylcholinesterase inhibitor (ophthalmic)
COMMENT     Reversible cholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
            BCHE [HSA:590] [KO:K01050]
INTERACTION  
DBLINKS     CAS: 55-91-4
            PubChem: 7847111
            ChEBI: 17941
            LigandBox: D00043
            NIKKAJI: J4.564K
ATOM        11
            1   P1b P    23.2694  -15.1480
            2   O2b O    21.8252  -15.1480
            3   O2b O    23.2694  -16.5348
            4   O3b O    23.2183  -13.7549
            5   X   F    24.6114  -15.1545
            6   C1c C    20.3425  -15.1352
            7   C1c C    23.2694  -17.9279
            8   C1a C    19.6268  -14.0802
            9   C1a C    19.6715  -16.3495
            10  C1a C    22.0616  -18.6183
            11  C1a C    24.4709  -18.6183
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 1
///
ENTRY       D00044                      Drug
NAME        Maltose (NF);
            Madoros (TN)
FORMULA     C12H22O11
EXACT_MASS  342.1162
MOL_WEIGHT  342.2965
REMARK      Same as: C00208 G00275
EFFICACY    Supplement (nutrient)
DBLINKS     CAS: 69-79-4
            PubChem: 7847112
            ChEBI: 17306
            PDB-CCD: MAL N9S
            LigandBox: D00044
            NIKKAJI: J4.871B
ATOM        23
            1   C1y C    27.4952  -17.6709
            2   C1y C    27.4952  -16.2679
            3   O2a O    26.2844  -18.3695
            4   C1y C    28.7120  -18.3638
            5   O2x O    28.7120  -15.5692
            6   C1b C    26.2844  -15.5633
            7   C1y C    25.0735  -19.0682
            8   C1y C    29.9231  -17.6709
            9   O1a O    28.7120  -19.7668
            10  C1y C    29.9231  -16.2679
            11  O1a O    25.0735  -16.2679
            12  O2x O    23.8684  -18.3638
            13  C1y C    25.0735  -20.4712
            14  O1a O    31.1340  -18.3638
            15  O1a O    31.1340  -15.5692
            16  C1y C    22.6516  -19.0682
            17  C1y C    23.8684  -21.1641
            18  O1a O    26.2844  -21.1641
            19  C1y C    22.6516  -20.4712
            20  C1b C    21.4348  -18.3638
            21  O1a O    23.8684  -22.5671
            22  O1a O    21.4348  -21.1641
            23  O1a O    20.2239  -19.0682
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       D00045                      Drug
NAME        Adenosine (JAN/USP);
            Adenocard (TN);
            Adenoscan (TN)
FORMULA     C10H13N5O4
EXACT_MASS  267.0968
MOL_WEIGHT  267.2413
REMARK      Same as: C00212
            Therapeutic category: 7990
            ATC code: C01EB10
            Chemical structure group: DG00243
            Product (DG00243): D00045<JP/US> D02300<JP>
EFFICACY    Antiarrhythmic, Cardiac depressant, Diagnostic aid (cardiac stress test), Adenosine receptor agonist
TARGET      ADORA [HSA:134 135 136 140] [KO:K04265 K04266 K04267 K04268]
INTERACTION  
DBLINKS     CAS: 58-61-7
            PubChem: 7847113
            ChEBI: 16335
            PDB-CCD: ADN
            LigandBox: D00045
            NIKKAJI: J4.501B
ATOM        19
            1   N4y N    27.7735  -15.1762
            2   C8y C    28.7550  -16.0205
            3   C1y C    26.4808  -15.5916
            4   C8x C    28.3947  -13.8350
            5   C8y C    30.0785  -15.2503
            6   N5x N    28.7377  -17.4480
            7   O2x O    25.3403  -14.7435
            8   C1y C    26.0539  -16.8432
            9   N5x N    29.8363  -13.9950
            10  C8y C    31.2648  -15.9301
            11  C8x C    29.9894  -18.1759
            12  C1y C    24.2407  -15.5331
            13  C1y C    24.6677  -16.8432
            14  O1a O    26.4632  -18.1767
            15  N5x N    31.2695  -17.4246
            16  N1a N    32.4508  -15.2334
            17  C1b C    22.9364  -15.1236
            18  O1a O    24.2231  -18.1709
            19  O1a O    21.8253  -15.9600
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       D00046                      Drug
NAME        Anhydrous lactose (JP18);
            Lactose, anhydrous (JAN/NF);
            Lactose (TN)
FORMULA     C12H22O11
EXACT_MASS  342.1162
MOL_WEIGHT  342.2965
REMARK      Same as: C00243 G10504
EFFICACY    Pharmaceutic aid (tablet and capsule diluent)
DBLINKS     CAS: 63-42-3
            PubChem: 7847114
            ChEBI: 17716
            PDB-CCD: LAT LBT
            LigandBox: D00046
            NIKKAJI: J353.435I
ATOM        23
            1   C1y C    39.1122  -21.3617
            2   C1y C    39.1122  -19.9619
            3   O2a O    37.8991  -22.0557
            4   C1y C    40.3136  -22.0557
            5   O2x O    40.3136  -19.2561
            6   C1b C    37.8991  -19.2561
            7   C1y C    36.6801  -22.7616
            8   C1y C    41.5327  -21.3617
            9   O1a O    40.3136  -23.4556
            10  C1y C    41.5327  -19.9619
            11  O1a O    36.8316  -20.1661
            12  O2x O    35.4611  -22.0557
            13  C1y C    36.6801  -24.1613
            14  O1a O    42.7399  -22.0557
            15  O1a O    42.7399  -19.2561
            16  C1y C    34.2537  -22.7616
            17  C1y C    35.4611  -24.8612
            18  O1a O    37.8932  -24.8612
            19  C1y C    34.2537  -24.1613
            20  C1b C    33.0463  -22.0557
            21  O1a O    35.4668  -26.2610
            22  O1a O    33.0463  -24.8612
            23  O1a O    31.9790  -22.9656
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       D00047                      Drug
NAME        Taurine (JP18/USP/INN);
            Aminoethylsulfonic acid (JAN);
            Taurine (TN)
FORMULA     C2H7NO3S
EXACT_MASS  125.0147
MOL_WEIGHT  125.1469
REMARK      Same as: C00245
            Therapeutic category: 1190 2119 3919
            Product: D00047<JP>
EFFICACY    Liver function improving agent
DBLINKS     CAS: 107-35-7
            PubChem: 7847115
            ChEBI: 15891
            PDB-CCD: TAU
            LigandBox: D00047
            NIKKAJI: J5.056C
ATOM        7
            1   C1b C    26.2740  -17.4876
            2   S4a S    27.4853  -16.7889
            3   C1b C    25.0570  -16.7889
            4   O1d O    28.6964  -17.4876
            5   N1a N    23.8459  -17.4876
            6   O1d O    28.6152  -15.9389
            7   O1d O    26.2729  -16.0889
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     2   6 2
            6     2   7 2
///
ENTRY       D00048                      Drug
NAME        Thioctic acid amide (JAN);
            Lipoamide
FORMULA     C8H15NOS2
EXACT_MASS  205.0595
MOL_WEIGHT  205.3408
REMARK      Same as: C00248
            ATC code: A16AX01
            Chemical structure group: DG00146
            Product (DG00146): D00086<JP>
EFFICACY    Supplement (thioctic acid)
DBLINKS     CAS: 940-69-2
            PubChem: 7847116
            ChEBI: 17460
            LigandBox: D00048
            NIKKAJI: J25.390A
ATOM        12
            1   S3x S    25.4906   -5.9577
            2   S3x S    24.0896   -5.9577
            3   C1x C    23.6568   -7.2901
            4   C1x C    24.7901   -8.1136
            5   C1y C    25.9235   -7.2901
            6   C1b C    27.1242   -7.9891
            7   C1b C    28.3375   -7.2886
            8   C1b C    29.5507   -7.9891
            9   C1b C    30.7639   -7.2886
            10  C5a C    31.9773   -7.9891
            11  N1a N    33.1905   -7.2886
            12  O5a O    31.9773   -9.3902
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       D00049                      Drug
NAME        Niacin (USP);
            Nicotinic acid (JP18/INN);
            Niacor (TN);
            Niaspan (TN)
FORMULA     C6H5NO2
EXACT_MASS  123.032
MOL_WEIGHT  123.1094
REMARK      Same as: C00253
            Therapeutic category: 3132
            ATC code: C04AC01 C10AD02
            Chemical structure group: DG00282
            Product (DG00282): D00049<US>
EFFICACY    Antihyperlipidemic, Vasodilator, Supplement (nicotinic acid)
  DISEASE   Hyperlipidemia [DS:H01635]
            Mixed dyslipidemia [DS:H01635]
            Myocardial infarction [DS:H01730]
            Coronary artery disease [DS:H01742]
            Hypertriglyceridemia [DS:H01637]
INTERACTION  
DBLINKS     CAS: 59-67-6
            PubChem: 7847117
            ChEBI: 15940
            PDB-CCD: NIO
            LigandBox: D00049
            NIKKAJI: J2.809F
ATOM        9
            1   C8y C    25.1352  -16.9986
            2   C8x C    23.9013  -16.3004
            3   C8x C    25.1469  -18.3372
            4   C6a C    26.3341  -16.2944
            5   C8x C    22.6849  -17.0102
            6   N5x N    23.9013  -19.1114
            7   O6a O    27.5389  -16.9812
            8   O6a O    26.3108  -14.9035
            9   C8x C    22.6908  -18.4130
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       D00050                      Drug
NAME        Riboflavin (JP18/USP/INN);
            Bisulase (TN)
FORMULA     C17H20N4O6
EXACT_MASS  376.1383
MOL_WEIGHT  376.3639
REMARK      Same as: C00255
            ATC code: A11HA04 S01XA26
            Chemical structure group: DG00130
            Product (DG00130): D01622<JP> D01913<JP> D05725<US>
            Product (mixture): D04915<JP> D04917<JP> D04919<JP> D04937<JP> D08829<JP> D08830<JP>
EFFICACY    Supplement (vitamin B2)
DBLINKS     CAS: 83-88-5
            PubChem: 7847118
            ChEBI: 17015
            PDB-CCD: RBF
            LigandBox: D00050
            NIKKAJI: J3.876H
ATOM        27
            1   C8y C    27.5143  -25.3444
            2   C8y C    27.5143  -23.9439
            3   C8x C    26.3239  -23.2436
            4   C8y C    25.0634  -23.9439
            5   C8y C    25.0634  -25.3444
            6   C8x C    26.3239  -26.0447
            7   N5x N    28.7272  -26.0447
            8   C8y C    29.9402  -25.3444
            9   C8y C    29.9402  -23.9439
            10  N4y N    28.7272  -23.2436
            11  C8y C    31.1531  -26.0447
            12  N4x N    32.3659  -25.3444
            13  C8y C    32.3659  -23.9439
            14  N5x N    31.1531  -23.2436
            15  C1b C    28.7272  -21.8433
            16  C1c C    27.4975  -21.1331
            17  C1c C    27.4977  -19.7423
            18  O1a O    26.2930  -21.8285
            19  O1a O    28.7232  -19.0350
            20  C1c C    26.2974  -19.0490
            21  O1a O    25.1074  -19.7359
            22  C1b C    26.2975  -17.6416
            23  O1a O    25.1044  -16.9527
            24  C1a C    23.8563  -23.2336
            25  C1a C    23.8563  -26.0547
            26  O5x O    31.1531  -27.4453
            27  O5x O    33.5640  -23.2521
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1 #Down
            21   17  19 1 #Up
            22   17  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 1
            26    4  24 1
            27    5  25 1
            28   11  26 2
            29   13  27 2
///
ENTRY       D00051                      Drug
NAME        Androstenedione (JAN)
FORMULA     C19H26O2
EXACT_MASS  286.1933
MOL_WEIGHT  286.4085
REMARK      Same as: C00280
EFFICACY    Prohormone
DBLINKS     CAS: 63-05-8
            PubChem: 7847119
            ChEBI: 16422
            PDB-CCD: ASD
            LigandBox: D00051
            NIKKAJI: J38.388K
ATOM        21
            1   C1x C     6.8600  -12.0400
            2   C5x C     6.8600  -13.4400
            3   C2x C     8.0724  -14.1400
            4   C2y C     9.2849  -13.4400
            5   C1z C     9.2849  -12.0400
            6   C1x C     8.0724  -11.3400
            7   C1x C    10.4973  -14.1400
            8   C1x C    11.7097  -13.4400
            9   C1y C    11.7097  -12.0400
            10  C1y C    10.4973  -11.3400
            11  C1y C    12.9222  -11.3400
            12  C1z C    12.9222   -9.9400
            13  C1x C    11.7097   -9.2400
            14  C1x C    10.4973   -9.9400
            15  C1x C    15.3470  -11.3400
            16  C1x C    15.3470   -9.9400
            17  C5x C    14.1346   -9.2400
            18  O5x O     5.6476  -14.1400
            19  O5x O    14.1346   -7.8400
            20  C1a C     9.2849  -10.6400
            21  C1a C    12.9222   -8.5400
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
///
ENTRY       D00052                      Drug
NAME        Edetic acid (NF/INN);
            EDTA;
            Versene acid (TN)
FORMULA     C10H16N2O8
EXACT_MASS  292.0907
MOL_WEIGHT  292.2426
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      Same as: C00284
            ATC code: V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 60-00-4
            PubChem: 7847120
            ChEBI: 42191
            PDB-CCD: EDT
            LigandBox: D00052
            NIKKAJI: J4.406G
ATOM        20
            1   N1c N    20.2973  -16.5178
            2   C1b C    21.5147  -15.8222
            3   C1b C    19.0867  -15.8222
            4   C1b C    20.2973  -17.9217
            5   C1b C    22.7253  -16.5178
            6   C6a C    19.0867  -14.4183
            7   C6a C    19.0867  -18.6238
            8   N1c N    23.9427  -15.8222
            9   O6a O    17.8759  -13.7162
            10  O6a O    20.2973  -13.7162
            11  O6a O    19.0867  -20.2313
            12  O6a O    17.8759  -17.9217
            13  C1b C    25.1533  -16.5178
            14  C1b C    23.9427  -14.4183
            15  C6a C    25.1533  -17.9217
            16  C6a C    25.1533  -13.7162
            17  O6a O    26.3641  -18.6238
            18  O6a O    23.9427  -18.6238
            19  O6a O    26.3641  -14.4183
            20  O6a O    25.1533  -12.3187
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
///
ENTRY       D00054                      Drug
NAME        Inosine (JAN/INN);
            Inotin (TN)
FORMULA     C10H12N4O5
EXACT_MASS  268.0808
MOL_WEIGHT  268.2261
REMARK      Same as: C00294
            ATC code: D06BB05 G01AX02 S01XA10
            Chemical structure group: DG00407
            Product (DG00407): D01995<JP>
            Product (mixture): D01995<JP>
EFFICACY    Immunostimulant
DBLINKS     CAS: 58-63-9
            PubChem: 7847122
            ChEBI: 17596
            PDB-CCD: NOS
            LigandBox: D00054
            NIKKAJI: J1.388I
ATOM        19
            1   N4y N    27.9300  -17.9200
            2   C8y C    29.1900  -17.5700
            3   C1y C    26.3900  -18.4800
            4   C8x C    27.0900  -16.8700
            5   C8y C    29.1900  -16.1700
            6   N5x N    30.3800  -18.2000
            7   O2x O    25.2700  -17.6400
            8   C1y C    25.9700  -19.7400
            9   N5x N    27.9300  -15.7500
            10  C8y C    30.3800  -15.4700
            11  C8x C    31.5700  -17.5700
            12  C1y C    24.1500  -18.4800
            13  C1y C    24.5700  -19.7400
            14  O1a O    26.7400  -20.8600
            15  N4x N    31.5700  -16.1700
            16  O5x O    30.3800  -14.1400
            17  C1b C    22.8900  -18.0600
            18  O1a O    23.8000  -20.8600
            19  O1a O    21.8400  -18.9700
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       D00055                      Drug
NAME        Orotic acid (JAN)
FORMULA     C5H4N2O4
EXACT_MASS  156.0171
MOL_WEIGHT  156.0963
REMARK      Same as: C00295
EFFICACY    Choleretic
DBLINKS     CAS: 65-86-1
            PubChem: 7847123
            ChEBI: 16742
            PDB-CCD: ORO
            LigandBox: D00055
            NIKKAJI: J2.359K
ATOM        11
            1   C8y C    25.0601  -16.6614
            2   C8x C    23.8493  -17.3598
            3   N4x N    26.2774  -17.3598
            4   C6a C    25.0538  -15.2711
            5   C8y C    23.8493  -18.7691
            6   C8y C    26.2774  -18.7691
            7   O6a O    26.2581  -14.5729
            8   O6a O    23.8428  -14.5792
            9   N4x N    25.0601  -19.4803
            10  O5x O    22.6384  -19.4609
            11  O5x O    27.4881  -19.4609
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6   9 1
///
ENTRY       D00056                      Drug
NAME        Trypsin, crystallized (USP);
            Trypsin (JAN);
            Parenzyme (TN)
REMARK      Same as: C00298
            ATC code: B06AA07 D03BA01
EFFICACY    Enzyme (proteolytic)
DBLINKS     CAS: 9002-07-7
            PubChem: 7847124
            ChEBI: 9765
            NIKKAJI: J247.642H
///
ENTRY       D00057                      Drug
NAME        Citicoline (JP18/INN);
            Nicholin (TN)
FORMULA     C14H26N4O11P2
EXACT_MASS  488.1073
MOL_WEIGHT  488.324
REMARK      Same as: C00307
            Therapeutic category: 1190 2190 2399
            ATC code: N06BX06
            Chemical structure group: DG00978
            Product (DG00978): D00057<JP>
EFFICACY    Nootropic
COMMENT     Post-stroke and post-head trauma treatment
DBLINKS     CAS: 987-78-0
            PubChem: 7847125
            ChEBI: 16436
            PDB-CCD: CDC
            LigandBox: D00057
            NIKKAJI: J55.713G
ATOM        31
            1   C1y C    23.0300  -19.3900
            2   C1y C    24.4300  -19.3900
            3   C1y C    24.8500  -18.1300
            4   O2x O    23.7300  -17.2900
            5   C1y C    22.6100  -18.1300
            6   C1b C    21.4200  -17.4300
            7   O2b O    20.2300  -18.1300
            8   O1a O    22.2600  -20.5100
            9   O1a O    25.2000  -20.5100
            10  P1b P    18.9000  -18.1300
            11  O2c O    17.5000  -18.1300
            12  P1b P    16.1700  -18.1300
            13  O2b O    14.7700  -18.1300
            14  O1c O    18.9000  -16.7300
            15  O1c O    18.9000  -19.4600
            16  O1c O    16.1700  -16.7300
            17  O1c O    16.1700  -19.4600 #-
            18  C1b C    13.5800  -17.4300
            19  C1b C    12.3900  -18.1300
            20  N1d N    11.2700  -17.4300 #+
            21  C1a C    10.0800  -16.7300
            22  C1a C    10.5700  -18.6200
            23  C1a C    11.9700  -16.2400
            24  N4y N    26.1100  -17.4300
            25  C8x C    26.1100  -16.1000
            26  C8x C    27.3000  -15.4000
            27  C8y C    28.4900  -16.1000
            28  N5x N    28.4900  -17.4300
            29  C8y C    27.3000  -18.1300
            30  O5x O    27.3000  -19.6000
            31  N1a N    29.7500  -15.4000
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     6   7 1
            8     1   8 1 #Down
            9     2   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  14 2
            15   10  15 1
            16   12  16 2
            17   12  17 1
            18   13  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   24  29 1
            30   29  30 2
            31   27  31 1
            32    3  24 1 #Up
///
ENTRY       D00058                      Drug
NAME        gamma-Aminobutyric acid (JAN);
            Gammalon (TN)
FORMULA     C4H9NO2
EXACT_MASS  103.0633
MOL_WEIGHT  103.1198
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01565  GABA-B receptor agonist
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      Same as: C00334
            Therapeutic category: 2190
            ATC code: N03AG03
            Product: D00058<JP>
EFFICACY    Brain metabolism enhancer, Neurotransmitter
COMMENT     Fatty acid derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
            GABBR [HSA:2550 9568] [KO:K04615]
INTERACTION  
DBLINKS     CAS: 56-12-2
            PubChem: 7847126
            ChEBI: 16865
            PDB-CCD: ABU
            LigandBox: D00058
            NIKKAJI: J1.375G
ATOM        7
            1   C1b C    21.8376  -18.3787
            2   C6a C    23.0478  -17.6770
            3   C1b C    20.6274  -17.6770
            4   O6a O    24.2580  -18.3850
            5   O6a O    23.0478  -16.2803
            6   C1b C    19.4108  -18.3787
            7   N1a N    18.2006  -17.6770
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       D00059                      Drug
NAME        Levodopa (JP18/USP/INN);
            Dopar (TN)
FORMULA     C9H11NO4
EXACT_MASS  197.0688
MOL_WEIGHT  197.1879
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01967  Antiparkinson agent
REMARK      Same as: C00355
            Therapeutic category: 1164
            ATC code: N04BA01
            Product: D00059<JP/US>
            Product (mixture): D00253<JP/US> D02135<JP> D10293<JP/US>
EFFICACY    Antiparkinsonian
  DISEASE   Parkinson disease [DS:H00057]
            Parkinsonism [DS:H01600]
COMMENT     Dopamine precursor
            Active form of prodrug: Dopamine [DR:D07870]
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
INTERACTION  
DBLINKS     CAS: 59-92-7
            PubChem: 7847127
            ChEBI: 15765
            PDB-CCD: DAH
            LigandBox: D00059
            NIKKAJI: J9.225H
ATOM        14
            1   C8y C    22.9600  -19.2500
            2   C8y C    22.9600  -20.6500
            3   C8x C    24.1500  -18.5500
            4   O1a O    21.7000  -18.5500
            5   C8x C    24.1500  -21.3500
            6   O1a O    21.7000  -21.3500
            7   C8y C    25.3400  -19.2500
            8   C8x C    25.3400  -20.6500
            9   C1b C    26.6000  -18.6200
            10  C1c C    27.7900  -19.2500
            11  C6a C    28.9800  -18.6200
            12  N1a N    27.7900  -20.6500
            13  O6a O    30.2400  -19.2500
            14  O6a O    28.9800  -17.2200
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14    7   8 2
///
ENTRY       D00060                      Drug
NAME        Dextran 1 (USP);
            Dextran (INN)
FORMULA     (C12H20O10)n
REMARK      Same as: C00372 G10502
            ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
EFFICACY    Plasma volume extender
INTERACTION  
DBLINKS     CAS: 9004-54-0
            PubChem: 7847128
            ChEBI: 52071
            NIKKAJI: J946F
ATOM        24
            1   C1y C    20.6484  -18.3263
            2   C1y C    20.6484  -19.6694
            3   C1y C    21.7901  -20.3410
            4   C1y C    22.9989  -19.6694
            5   C1y C    22.9989  -18.3263
            6   O2x O    21.7901  -17.6547
            7   C1b C    19.5067  -17.6547
            8   O1a O    21.7901  -21.6842
            9   O1a O    19.5067  -20.3410
            10  O1a O    24.1406  -20.3410
            11  O2a O    24.1406  -17.6547
            12  C1b C    25.2823  -18.3263
            13  C1y C    26.4240  -17.6547
            14  O1a O    18.3650  -18.3263
            15  O2x O    27.5657  -18.3263
            16  C1x C    28.7745  -17.6547
            17  C1y C    28.7745  -16.3115
            18  C1y C    27.6328  -15.6399
            19  C1y C    26.4240  -16.3115
            20  O1a O    27.6493  -14.2969
            21  O1a O    25.2664  -15.6303
            22  O1a O    29.9405  -15.6446
            23  Z   *    16.5919  -18.3358
            24  Z   *    32.2814  -19.1988
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   14  23 1
            25   16  24 1
BRACKET     1    17.5700  -21.9100   17.5700  -13.5100
            1    30.8700  -13.5100   30.8700  -21.9100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22
  REPEAT    1 
///
ENTRY       D00061                      Drug
NAME        Xylitol (JP18/NF);
            Klinit (TN)
FORMULA     C5H12O5
EXACT_MASS  152.0685
MOL_WEIGHT  152.1458
REMARK      Same as: C00379
            Therapeutic category: 3234
            Product: D00061<JP>
EFFICACY    Pharmaceutic aid (vehicle, sweetener), Supplement (nutrient)
DBLINKS     CAS: 87-99-0
            PubChem: 7847129
            ChEBI: 17151
            PDB-CCD: RB0 XYL
            LigandBox: D00061
            NIKKAJI: J3.905E
ATOM        10
            1   C1c C    22.0901  -16.1700
            2   C1c C    22.0901  -14.7662
            3   C1c C    22.0901  -17.5738
            4   O1a O    20.6861  -16.1700
            5   C1b C    22.0901  -13.3687
            6   O1a O    23.4874  -14.7662
            7   C1b C    22.0901  -18.9713
            8   O1a O    23.4874  -17.5738
            9   O1a O    23.3007  -12.6667
            10  O1a O    23.3007  -19.6733
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
///
ENTRY       D00062                      Drug
NAME        Mannitol (USP);
            D-Mannitol (JP18);
            Osmitrol (TN);
            Tobrex (TN);
            Bronchitol (TN)
FORMULA     C6H14O6
EXACT_MASS  182.079
MOL_WEIGHT  182.1718
REMARK      Same as: C00392
            Therapeutic category: 2190
            ATC code: A06AD16 B05BC01 B05CX04 R05CB16 V04CX04
            Product: D00062<JP/US>
            Product (mixture): D04271<JP/US>
EFFICACY    Antihypertensive (intracranial, intraocular), Diagnostic aid (renal function determination), Diuretic
COMMENT     Osmotic diuretics
INTERACTION  
DBLINKS     CAS: 69-65-8
            PubChem: 7847130
            ChEBI: 16899
            PDB-CCD: MTL
            LigandBox: D00062
            NIKKAJI: J2.369H
ATOM        12
            1   O1a O    21.5001  -19.4028
            2   C1b C    22.6912  -18.7022
            3   C1c C    23.9524  -19.4028
            4   C1c C    25.1434  -18.7022
            5   C1c C    26.3345  -19.4028
            6   C1c C    27.5957  -18.7022
            7   C1b C    28.7868  -19.4028
            8   O1a O    29.9779  -18.7022
            9   O1a O    23.9524  -20.8041
            10  O1a O    27.5957  -17.3009
            11  O1a O    25.1434  -17.3009
            12  O1a O    26.3345  -20.8041
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     6  10 1 #Down
            10    4  11 1 #Up
            11    5  12 1 #Up
///
ENTRY       D00063                      Drug
NAME        Tobramycin (JP18/USP);
            Tobi (TN);
            Tobracin (TN);
            Tobrex (TN);
            Bethkis (TN)
FORMULA     C18H37N5O9
EXACT_MASS  467.2591
MOL_WEIGHT  467.5145
SOURCE      Streptomyces tenebrarius [TAX:1933]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C00397
            Therapeutic category: 1317 6123
            ATC code: J01GB01 S01AA12
            Chemical structure group: DG00608
            Product (DG00608): D00063<JP/US> D02542<US>
            Product (mixture): D11178<US> D12133<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Cystic fibrosis patients with Pseudomonas aeruginosa [DS:H00218]
TARGET      50S ribosomal subunit
            30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 32986-56-4
            PubChem: 7847131
            ChEBI: 28864
            PDB-CCD: TOY
            LigandBox: D00063
            NIKKAJI: J4.533K
ATOM        32
            1   C1y C    20.6560  -20.0968
            2   C1y C    20.6560  -21.4973
            3   C1y C    21.8689  -22.1975
            4   C1y C    23.0818  -21.4973
            5   C1y C    23.0818  -20.0968
            6   O2x O    21.8689  -19.3965
            7   C1b C    19.4432  -19.3965
            8   O1a O    18.2473  -20.0872
            9   O1a O    19.4432  -22.1975
            10  N1a N    21.8689  -23.5978
            11  O1a O    24.3134  -22.2085
            12  O2a O    24.3134  -19.3855
            13  C1y C    25.4878  -18.6963
            14  C1y C    26.7056  -19.3879
            15  C1x C    27.9134  -18.6791
            16  C1y C    27.9035  -17.2786
            17  C1y C    26.6857  -16.5869
            18  C1y C    25.4779  -17.2958
            19  N1a N    26.7157  -20.7965
            20  N1a N    29.0779  -16.5893
            21  O1a O    24.2675  -16.6084
            22  O2a O    26.6757  -15.1950
            23  C1y C    27.8854  -14.4851
            24  O2x O    29.0946  -15.1718
            25  C1y C    30.3025  -14.4631
            26  C1y C    30.2926  -13.0626
            27  C1x C    29.0835  -12.3758
            28  C1y C    27.8755  -13.0846
            29  C1b C    31.5468  -15.1693
            30  N1a N    31.5569  -16.5953
            31  O1a O    31.5060  -12.3503
            32  N1a N    26.6567  -12.3923
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
            11    4  11 1 #Down
            12    5  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   16  20 1 #Up
            22   18  21 1 #Up
            23   17  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1 #Up
            32   29  30 1
            33   26  31 1 #Down
            34   28  32 1 #Down
///
ENTRY       D00064                      Drug
NAME        l-Menthol (JP18);
            Levomenthol;
            l-Menthol (TN)
FORMULA     C10H20O
EXACT_MASS  156.1514
MOL_WEIGHT  156.2652
REMARK      Same as: C00400
            Therapeutic category: 7149 7990
            Chemical structure group: DG01385
            Product (DG01385): D00064<JP>
            Product (mixture): D08706<JP> D08707<JP> D08716<JP> D08718<JP>
EFFICACY    Antiperistaltic (gastric), Pharmaceutic aid (flavor)
TARGET      TRPM8 [HSA:79054] [KO:K04983]
            TRPA1 [HSA:8989] [KO:K04984]
DBLINKS     CAS: 2216-51-5
            PubChem: 7847132
            ChEBI: 15409
            LigandBox: D00064
            NIKKAJI: J9.251G
ATOM        11
            1   C1y C    21.5486  -17.2256
            2   C1y C    22.7671  -16.5260
            3   C1x C    20.3418  -16.5260
            4   C1c C    21.5486  -18.6364
            5   C1x C    22.7671  -15.1268
            6   O1a O    23.9797  -17.2256
            7   C1x C    20.3418  -15.1268
            8   C1a C    22.7555  -19.3244
            9   C1a C    20.3301  -19.3186
            10  C1y C    21.5486  -14.4212
            11  C1a C    21.5486  -13.0221
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1
///
ENTRY       D00065                      Drug
NAME        Isoleucine (USP);
            L-Isoleucine (JP18)
FORMULA     C6H13NO2
EXACT_MASS  131.0946
MOL_WEIGHT  131.1729
REMARK      Same as: C00407
            Product (mixture): D04958<JP>
EFFICACY    Supplement (isoleucine)
DBLINKS     CAS: 73-32-5
            PubChem: 7847133
            ChEBI: 17191
            PDB-CCD: ILE
            LigandBox: D00065
            NIKKAJI: J2.818E
ATOM        9
            1   C1c C    22.4922  -17.1397
            2   C1c C    23.6796  -16.4029
            3   C6a C    21.2581  -16.4789
            4   N1a N    22.5391  -18.5377
            5   C1b C    24.9137  -17.0637
            6   C1a C    23.6387  -15.0049
            7   O6a O    20.1001  -17.2742
            8   O6a O    21.2815  -15.0809
            9   C1a C    26.1069  -16.3268
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       D00066                      Drug
NAME        Progesterone (JP18/USP/INN);
            Crinone (TN);
            Prometrium (TN)
FORMULA     C21H30O2
EXACT_MASS  314.2246
MOL_WEIGHT  314.4617
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C00410
            Therapeutic category: 2477
            ATC code: G03DA04
            Product: D00066<JP/US>
            Product (mixture): D04459<US>
EFFICACY    Menstruation disorder agent, Luteal replacement, Progesterone receptor agonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 57-83-0
            PubChem: 7847134
            ChEBI: 17026
            PDB-CCD: STR
            LigandBox: D00066
            NIKKAJI: J2.329I
ATOM        23
            1   C1y C    23.0350  -18.9936
            2   C1y C    24.2088  -19.6769
            3   C1z C    21.8554  -19.6827
            4   C1x C    23.0233  -17.6271
            5   C1y C    25.4002  -18.9819
            6   C1x C    24.1913  -21.0784
            7   C2y C    21.8554  -21.0375
            8   C1x C    20.6873  -19.0112
            9   C1a C    21.8437  -18.2754
            10  C1x C    24.2030  -16.9322
            11  C1z C    25.4060  -17.6097
            12  C1x C    27.7653  -18.9936
            13  C1x C    23.0409  -21.7092
            14  C2x C    20.6873  -21.7150
            15  C1x C    19.5194  -19.6827
            16  C1y C    26.5974  -16.9263
            17  C1a C    25.3943  -16.2081
            18  C1x C    27.7712  -17.6213
            19  C5x C    19.5194  -21.0375
            20  C5a C    26.6032  -15.5948
            21  O5x O    18.3690  -21.6975
            22  C1a C    25.3885  -14.8823
            23  O5a O    27.8121  -14.8882
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
///
ENTRY       D00067                      Drug
NAME        Estrone (JAN/USP/INN);
            Estrone (TN)
FORMULA     C18H22O2
EXACT_MASS  270.162
MOL_WEIGHT  270.3661
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C00468
            ATC code: G03CA07 G03CC04
            Chemical structure group: DG00464
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 53-16-7
            PubChem: 7847135
            ChEBI: 17263
            PDB-CCD: J3Z
            LigandBox: D00067
            NIKKAJI: J9.114F
ATOM        20
            1   C1y C    24.1346  -17.3254
            2   C1y C    22.9531  -18.0207
            3   C1z C    24.1407  -15.9531
            4   C1x C    26.5099  -17.3377
            5   C1y C    21.7655  -17.3377
            6   C1x C    22.9284  -19.3746
            7   C1x C    22.9408  -15.2762
            8   C5x C    25.3346  -15.2702
            9   C1a C    24.0484  -14.4948
            10  C1x C    26.5159  -15.9654
            11  C8y C    20.5962  -18.0269
            12  C1x C    21.7531  -15.9717
            13  C1x C    21.7778  -20.0576
            14  O5x O    25.3346  -13.9285
            15  C8y C    20.5962  -19.3807
            16  C8x C    19.4209  -17.3561
            17  C8x C    19.4209  -20.0638
            18  C8x C    18.2640  -18.0269
            19  C8y C    18.2640  -19.3807
            20  O1a O    17.1010  -20.0453
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
///
ENTRY       D00068                      Drug
NAME        Alcohol (USP);
            Anhydrous ethanol (JP18);
            Dehydrated ethanol;
            Ethyl alcohol;
            Dehydrated ethanol (TN)
FORMULA     C2H6O
EXACT_MASS  46.0419
MOL_WEIGHT  46.0684
REMARK      Same as: C00469
            Therapeutic category: 2615 4291
            ATC code: D08AX08 V03AB16 V03AZ01
            Chemical structure group: DG00430
            Product (DG00430): D00068<JP> D04855<JP> D06542<JP>
            Product (mixture): D04470<JP> D04723<JP> D10301<JP>
EFFICACY    Antineoplastic, Disinfectant (topical), Pharmaceutic aid (solvent)
INTERACTION  
DBLINKS     CAS: 64-17-5
            PubChem: 7847136
            ChEBI: 16236
            PDB-CCD: EOH
            LigandBox: D00068
            NIKKAJI: J1.930E
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   C1a C    20.9088  -16.5419
            3   O1a O    23.3312  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D00069                      Drug
NAME        Vitamin A oil (JP18);
            Chocola A (TN)
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Therapeutic category: 2649 3111
            Product: D00069<JP>
            Product (mixture): D04805<JP>
EFFICACY    Supplement (vitamin A)
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     PubChem: 7847137
            ChEBI: 17336
///
ENTRY       D00070                      Drug
NAME        Folic acid (JP18/USP/INN);
            Folicet (TN)
FORMULA     C19H19N7O6
EXACT_MASS  441.1397
MOL_WEIGHT  441.3975
REMARK      Same as: C00504
            Therapeutic category: 3135
            ATC code: B03BB01 V04CX02
            Chemical structure group: DG00176
            Product (DG00176): D00070<JP/US>
            Product (mixture): D08830<JP>
EFFICACY    Anti-anemic, Hematopoietic, Supplement (folic acid)
INTERACTION  
DBLINKS     CAS: 59-30-3
            PubChem: 7847138
            ChEBI: 27470
            PDB-CCD: FOL
            LigandBox: D00070
            NIKKAJI: J1.392G
ATOM        32
            1   C8y C    15.5904  -18.4449
            2   C8y C    15.5904  -17.0418
            3   N5x N    16.8180  -19.1464
            4   N5x N    14.3803  -19.1522
            5   N5x N    16.8123  -16.3228
            6   C8y C    14.3803  -16.3461
            7   C8x C    18.0458  -18.4507
            8   C8y C    13.1702  -18.4449
            9   C8y C    18.0341  -17.0301
            10  N4x N    13.1702  -17.0418
            11  O5x O    14.3745  -14.9549
            12  N1a N    11.9659  -19.1347
            13  C1b C    19.2325  -16.3286
            14  N1b N    20.4427  -17.0242
            15  C8y C    21.6528  -16.3228
            16  C8x C    22.8570  -17.0184
            17  C8x C    21.6411  -14.9198
            18  C8x C    24.0672  -16.3111
            19  C8x C    22.8453  -14.2182
            20  C8y C    24.0614  -14.9138
            21  C5a C    25.2715  -14.2123
            22  N1b N    26.4817  -14.9081
            23  O5a O    25.2656  -12.8152
            24  C1c C    27.6916  -14.2065
            25  C1b C    28.9077  -14.9021
            26  C6a C    27.6916  -12.8092
            27  C1b C    30.1179  -14.2006
            28  O6a O    28.8960  -12.1077
            29  O6a O    26.4757  -12.1136
            30  C6a C    31.3280  -14.8964
            31  O6a O    32.5381  -14.1948
            32  O6a O    31.3338  -16.2935
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1
///
ENTRY       D00071                      Drug
NAME        Fibronectin (human plasma) (JAN)
REMARK      Same as: C00516
EFFICACY    Cell adhesion molecule
DBLINKS     PubChem: 7847139
            ChEBI: 5058
///
ENTRY       D00072                      Drug
NAME        Cytochrome c (JAN);
            Cytorest (TN)
REMARK      Same as: C00524
EFFICACY    Cerebral blood flow adjuvant
DBLINKS     CAS: 9007-43-6
            PubChem: 7847140
            ChEBI: 18070
            NIKKAJI: J209.145C
///
ENTRY       D00073                      Drug
NAME        Hydroquinone (USP);
            Eldoquin (TN)
FORMULA     C6H6O2
EXACT_MASS  110.0368
MOL_WEIGHT  110.1106
CLASS       Cardiovascular agent
             DG01617  Catecholamine synthesis inhibitors
REMARK      Same as: C00530
            ATC code: D11AX11
EFFICACY    Depigmentor, Tyrosinase inhibitor
COMMENT     Componet of Tri-luma (TN)
TARGET      TYR [HSA:7299] [KO:K00505]
INTERACTION  
DBLINKS     CAS: 123-31-9
            PubChem: 7847141
            ChEBI: 17594
            PDB-CCD: HQE
            LigandBox: D00073
            NIKKAJI: J2.929G
ATOM        8
            1   C8y C    23.5900  -17.5133
            2   C8x C    22.3815  -16.7971
            3   C8x C    24.8050  -16.7971
            4   O1a O    23.5837  -18.9007
            5   C8x C    22.3815  -15.3901
            6   C8x C    24.8050  -15.3901
            7   C8y C    23.5900  -14.6995
            8   O1a O    23.5837  -13.3056
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       D00074                      Drug
NAME        Nitric oxide (JAN/USAN);
            INOmax (TN)
FORMULA     NO
EXACT_MASS  29.998
MOL_WEIGHT  30.0061
REMARK      Same as: C00533
            Therapeutic category: 2190
            ATC code: R07AX01
            Product: D00074<JP/US>
EFFICACY    Vasodilator (pulmonary)
  DISEASE   Pulmonary hypertension [DS:H01619 H01621]
INTERACTION  
DBLINKS     CAS: 10102-43-9
            PubChem: 7847142
            ChEBI: 16480
            LigandBox: D00074
            NIKKAJI: J161.349I
ATOM        2
            1   O3a O    21.4046  -16.1648
            2   N2a N    22.8046  -16.1648 #^
BOND        1
            1     1   2 2
///
ENTRY       D00075                      Drug
NAME        Testosterone (JAN/USP);
            Androderm (TN);
            Androgel (TN);
            Axiron (TN);
            Striant (TN);
            Testim (TN)
FORMULA     C19H28O2
EXACT_MASS  288.2089
MOL_WEIGHT  288.4244
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C00535
            ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
  DISEASE   Hypogonadotropic hypogonadism [DS:H00255]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 58-22-0
            PubChem: 7847143
            ChEBI: 17347
            PDB-CCD: TES
            LigandBox: D00075
            NIKKAJI: J4.590J
ATOM        21
            1   C1x C    28.5514  -18.0276
            2   C5x C    28.5514  -19.4309
            3   C2x C    29.7441  -20.1325
            4   C2y C    31.0070  -19.4309
            5   C1z C    31.0070  -18.0276
            6   C1x C    29.7441  -17.3260
            7   C1x C    32.1998  -20.1325
            8   C1x C    33.3925  -19.4309
            9   C1y C    33.3925  -18.0276
            10  C1y C    32.1998  -17.3260
            11  C1y C    34.6554  -17.3260
            12  C1z C    34.6554  -15.9228
            13  C1x C    33.3925  -15.2212
            14  C1x C    32.1998  -15.9228
            15  O5x O    27.3586  -20.1325
            16  C1a C    34.6554  -14.5195
            17  C1a C    31.0070  -16.6244
            18  C1x C    37.0803  -17.3260
            19  C1x C    37.0803  -15.9228
            20  C1y C    35.8678  -15.2228
            21  O1a O    35.8678  -13.8228
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19    5  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
///
ENTRY       D00076                      Drug
NAME        Noradrenaline (JP18);
            Norepinephrine (INN);
            Nor adrenalin (TN)
FORMULA     C8H11NO3
EXACT_MASS  169.0739
MOL_WEIGHT  169.1778
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      Same as: C00547
            Therapeutic category: 2451
            ATC code: C01CA03
            Chemical structure group: DG00212
            Product (DG00212): D00076<JP> D05206<US>
EFFICACY    Antihypotensive, Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 51-41-2
            PubChem: 7847144
            ChEBI: 18357
            PDB-CCD: E5E LNR
            LigandBox: D00076
            NIKKAJI: J9.223A
ATOM        12
            1   C8y C    25.1107  -17.0137
            2   C8x C    25.1107  -18.4285
            3   C8x C    23.8950  -16.3188
            4   C1c C    26.3149  -16.3188
            5   C8x C    23.8950  -19.1423
            6   C8y C    22.6850  -17.0137
            7   C1b C    27.5246  -17.0080
            8   O1a O    26.3149  -14.9217
            9   C8y C    22.6850  -18.4285
            10  N1a N    28.7227  -16.3130
            11  O1a O    21.4681  -19.1189
            12  O1a O    21.4728  -16.3208
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    6  12 1
///
ENTRY       D00077                      Drug
NAME        Benzyl alcohol (JP18/NF/INN);
            Ulesfia (TN)
FORMULA     C7H8O
EXACT_MASS  108.0575
MOL_WEIGHT  108.1378
REMARK      Same as: C00556
            ATC code: P03AX06
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
  DISEASE   Head lice infestation [DS:H01054]
DBLINKS     CAS: 100-51-6
            PubChem: 7847145
            ChEBI: 17987
            PDB-CCD: 010
            LigandBox: D00077
            NIKKAJI: J4.009F
ATOM        8
            1   C8y C    21.1966  -17.0266
            2   C8x C    19.9953  -17.7167
            3   C8x C    22.4173  -17.7167
            4   C1b C    21.1903  -15.6334
            5   C8x C    19.9953  -19.1226
            6   C8x C    22.4173  -19.1226
            7   O1a O    22.3980  -14.9369
            8   C8x C    21.1966  -19.8383
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       D00078                      Drug
NAME        Propylene glycol (JP18/USP);
            Propylene glycol (TN)
FORMULA     C3H8O2
EXACT_MASS  76.0524
MOL_WEIGHT  76.0944
REMARK      Same as: C00583
            Therapeutic category: 7139
            Product: D00078<JP>
EFFICACY    Pharmaceutic aid (humectant, solvent, suspending)
DBLINKS     CAS: 57-55-6
            PubChem: 7847146
            ChEBI: 16997
            LigandBox: D00078
            NIKKAJI: J1.918F
ATOM        5
            1   C1c C    21.4977  -15.8200
            2   C1b C    22.7068  -15.1190
            3   C1a C    20.2823  -15.1190
            4   O1a O    21.4977  -17.2219
            5   O1a O    23.9156  -15.8200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       D00079                      Drug
NAME        Dinoprostone (JAN/USP/INN);
            Cervidil (TN);
            Prepidil (TN);
            Prostin E2 (TN)
FORMULA     C20H32O5
EXACT_MASS  352.225
MOL_WEIGHT  352.4651
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01959  Prostaglandin E2 derivative
REMARK      Same as: C00584
            Therapeutic category: 2499
            ATC code: G02AD02
            Chemical structure group: DG00448
            Product (DG00448): D00079<JP/US>
EFFICACY    Oxytocic, Prostaglandin E2 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     CAS: 363-24-6
            PubChem: 7847147
            ChEBI: 15551
            PDB-CCD: P2E
            LigandBox: D00079
            NIKKAJI: J9.243F
ATOM        25
            1   C1y C    26.2804  -14.5224
            2   C1y C    26.2745  -15.8992
            3   C5x C    24.9670  -14.1058
            4   C1b C    27.6803  -12.8017
            5   C1y C    24.9902  -16.3216
            6   C2b C    27.4605  -16.9945
            7   C1x C    24.1745  -15.2223
            8   O5x O    24.5274  -12.7696
            9   C2b C    28.8604  -13.4959
            10  O1a O    24.5563  -17.6696
            11  C2b C    28.6406  -16.3177
            12  C2b C    30.2084  -13.4959
            13  C1c C    29.8150  -16.9945
            14  C1b C    31.3828  -12.8017
            15  C1b C    31.0010  -16.3177
            16  O1a O    29.8150  -18.3598
            17  C1b C    32.5513  -13.4786
            18  C1b C    32.1810  -16.9945
            19  C1b C    33.7315  -12.7961
            20  C1b C    33.3785  -16.3177
            21  C6a C    34.9058  -13.4670
            22  C1b C    34.5471  -16.9945
            23  O6a O    36.1149  -12.7555
            24  O6a O    34.9180  -14.8553
            25  C1a C    35.7388  -16.3177
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       D00080                      Drug
NAME        Chondroitin sulfate A (JAN)
FORMULA     (C14H21NO14S)n
REMARK      Same as: C00634
            ATC code: M01AX25
            Chemical structure group: DG00762
            Product (DG00762): D04078<JP>
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Component of Danaparoid sodium [DR:D03644]
DBLINKS     CAS: 24967-93-9
            PubChem: 7847148
            ChEBI: 18250
            NIKKAJI: J290.949I
ATOM        32
            1   C1y C    19.5457  -15.2601
            2   C1y C    20.7462  -14.5666
            3   C1y C    20.7459  -13.1666
            4   O2x O    19.5333  -12.4669
            5   C1y C    18.3328  -13.1604
            6   C1y C    18.3331  -14.5604
            7   C1y C    15.2600  -17.7100
            8   C1x C    15.2600  -19.1100
            9   C1y C    16.4724  -19.8100
            10  C1y C    17.6849  -19.1100
            11  C1y C    17.6849  -17.7100
            12  O2x O    16.4724  -17.0100
            13  Z   *    11.4576  -20.9300
            14  O1a O    18.9160  -19.8210
            15  O1a O    16.4724  -21.2098
            16  C6a C    14.0476  -17.0100
            17  O2a O    19.5460  -17.0690
            18  O1a O    21.9414  -12.4757
            19  C1b C    17.1254  -12.4637
            20  O2a O    17.1262  -15.2576
            21  N1b N    21.9362  -15.2534
            22  O6a O    12.8521  -17.7004
            23  O6a O    14.0475  -15.6102
            24  C5a C    21.9366  -16.6597
            25  C1a C    23.1292  -17.3481
            26  Z   *    25.8537  -14.7677
            27  S4a S    15.9326  -14.5687
            28  O5a O    20.7044  -17.3717
            29  O1d O    14.7201  -13.8687
            30  O1d O    15.2436  -15.7628
            31  O1d O    16.6428  -13.3378
            32  O1a O    17.1254  -11.0637
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    8  13 1 #Down
            14   10  14 1 #Down
            15    9  15 1 #Up
            16    7  16 1 #Up
            17   11  17 1 #Up
            18    1  17 1 #Up
            19    3  18 1 #Up
            20    5  19 1 #Up
            21    6  20 1 #Down
            22    2  21 1 #Down
            23   16  22 1
            24   16  23 2
            25   21  24 1
            26   24  25 1
            27   18  26 1
            28   20  27 1
            29   24  28 2
            30   27  29 1
            31   27  30 2
            32   27  31 2
            33   19  32 1
BRACKET     1    12.6000  -21.7000   12.6000  -10.6400
            1    24.5700  -10.6400   24.5700  -21.7000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  19  20  21  22  23  24  25  27  28  29  30  31  32
  REPEAT    1 
///
ENTRY       D00081                      Drug
NAME        Dinoprost (JP18/USAN/INN);
            Prosmon (TN)
FORMULA     C20H34O5
EXACT_MASS  354.2406
MOL_WEIGHT  354.481
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
REMARK      Same as: C00639
            Therapeutic category: 2499
            ATC code: G02AD01
            Chemical structure group: DG00447
            Product (DG00447): D00081<JP>
EFFICACY    Oxytocic, Prostaglandin F receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 551-11-1
            PubChem: 7847149
            ChEBI: 15553
            LigandBox: D00081
            NIKKAJI: J9.246K
ATOM        25
            1   C1y C    26.2459  -14.3536
            2   C1y C    26.2400  -15.7232
            3   C1y C    24.9454  -13.9393
            4   C1b C    27.6327  -13.1279
            5   C1y C    24.9626  -16.1432
            6   C2b C    27.6270  -16.8801
            7   C1x C    24.1513  -15.0498
            8   O1a O    24.5023  -12.6101
            9   C2b C    28.8066  -13.8184
            10  O1a O    24.5311  -17.4840
            11  C2b C    28.8010  -16.2069
            12  C2b C    30.1531  -13.8184
            13  C1c C    29.9748  -16.8801
            14  C1b C    31.3213  -13.1279
            15  C1b C    31.1489  -16.2069
            16  O1a O    29.9748  -18.2382
            17  C1b C    32.4837  -13.8013
            18  C1b C    32.3227  -16.8801
            19  C1b C    33.6577  -13.1223
            20  C1b C    33.5138  -16.2069
            21  C6a C    34.8258  -13.7897
            22  C1b C    34.6704  -16.8801
            23  O6a O    36.0226  -13.0818
            24  O6a O    34.8373  -15.1706
            25  C1a C    35.8616  -16.2069
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       D00082                      Drug
NAME        Pyridoxamine phosphate (JAN);
            Pyridoxamine phosphate dihydrate
FORMULA     C8H13N2O5P. 2H2O
EXACT_MASS  284.0773
MOL_WEIGHT  284.2035
EFFICACY    Supplement (vitamin B6)
COMMENT     Coenzyme form of vitamin B6
DBLINKS     PubChem: 7847150
            LigandBox: D00082
ATOM        18
            1   C8y C    21.8020  -18.7345
            2   C8y C    20.5813  -18.0411
            3   C8x C    21.8020  -20.1443
            4   C1b C    23.0168  -18.0354
            5   C8y C    19.3732  -18.7345
            6   C1b C    20.5753  -16.6430
            7   N5x N    20.5813  -20.8550
            8   O2b O    24.2248  -18.7286
            9   C8y C    19.3732  -20.1443
            10  O1a O    18.1642  -18.0411
            11  N1a N    21.7846  -15.9438
            12  P1b P    25.5763  -18.7460
            13  C1a C    18.1583  -20.8375
            14  O1c O    27.0211  -18.7345
            15  O1c O    25.5355  -20.1326
            16  O1c O    25.5355  -17.3421
            17  O0  O    31.3037  -18.7543
            18  O0  O    31.3037  -18.7543
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2
BRACKET     1    29.4000  -19.8100   29.4000  -17.7800
            1    31.8500  -17.7800   31.8500  -19.8100
            1  2
  ORIGINAL  1   17
  REPEAT    1   18
///
ENTRY       D00083                      Drug
NAME        Nitrogen (JP18/NF);
            Nitrogen (TN)
FORMULA     N2
EXACT_MASS  28.0061
MOL_WEIGHT  28.0134
REMARK      Same as: C00697
            Therapeutic category: 7990
            ATC code: V03AN04
            Product: D00083<JP/US>
EFFICACY    Medical gases
DBLINKS     CAS: 7727-37-9
            PubChem: 7847151
            ChEBI: 17997
            PDB-CCD: HDZ
            LigandBox: D00083
            NIKKAJI: J44.424C
ATOM        2
            1   N3a N    24.3600  -17.0100
            2   N3a N    25.7600  -17.0100
BOND        1
            1     1   2 3
///
ENTRY       D00084                      Drug
NAME        Dextrin (JP18/NF)
FORMULA     (C12H20O10)n
REMARK      Same as: C00369 C00721 C03018 G10545
EFFICACY    Pharmaceutic aid (suspending, tablet binder, tablet and capsule diluent, viscosity-increasing)
DBLINKS     CAS: 9004-53-9
            PubChem: 7847152
            NIKKAJI: J578.995H
ATOM        24
            1   C1y C    29.3195  -14.2393
            2   C1y C    29.3195  -12.8936
            3   O2a O    28.1581  -14.9039
            4   C1y C    30.4808  -14.9317
            5   O2x O    30.4808  -12.2236
            6   C1b C    28.1636  -12.2236
            7   C1y C    27.0079  -15.5795
            8   C1y C    31.6478  -14.2393
            9   O1a O    30.4808  -16.2662
            10  C1y C    31.6478  -12.8936
            11  O1a O    28.1636  -10.8891
            12  O2x O    25.8353  -14.9094
            13  C1y C    27.0079  -16.9362
            14  O1a O    32.8093  -14.9094
            15  O1a O    32.8036  -12.2179
            16  C1y C    24.6683  -15.5795
            17  C1y C    25.8353  -17.6120
            18  O1a O    28.1581  -17.5950
            19  Z   *    34.9479  -12.2180
            20  C1x C    24.6683  -16.9362
            21  C1b C    23.5181  -14.9094
            22  O1a O    25.8296  -18.9520
            23  Z   *    21.1381  -18.7150
            24  O1a O    23.5181  -13.5749
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  10 1
            25   17  20 1
BRACKET     1    22.6100  -19.4600   22.6100  -10.5000
            1    33.8800  -10.5000   33.8800  -19.4600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  24
  REPEAT    1 
///
ENTRY       D00085                      Drug
NAME        Insulin (JAN/USP)
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro Lys Thr
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
REMARK      Same as: C00723
EFFICACY    Antidiabetic, Insulin receptor agonist
COMMENT     Pancreas hormone
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     CAS: 9004-10-8
            PubChem: 7847153
            ChEBI: 5931
            NIKKAJI: J2.730.443E
///
ENTRY       D00086                      Drug
NAME        Thioctic acid (JAN);
            Thiotomin (TN)
FORMULA     C8H14O2S2
EXACT_MASS  206.0435
MOL_WEIGHT  206.3256
REMARK      Same as: C00725
            Therapeutic category: 3999
            ATC code: A16AX01
            Chemical structure group: DG00146
            Product (DG00146): D00086<JP>
EFFICACY    Supplement (thioctic acid)
DBLINKS     CAS: 62-46-4
            PubChem: 7847154
            ChEBI: 16494
            LigandBox: D00086
            NIKKAJI: J38.321J
ATOM        12
            1   S3x S    26.6107  -18.0677
            2   S3x S    25.2097  -18.0677
            3   C1x C    24.7769  -19.4001
            4   C1x C    25.9102  -20.2236
            5   C1y C    27.0436  -19.4001
            6   C1b C    28.2443  -20.0991
            7   C1b C    29.4576  -19.3986
            8   C1b C    30.6708  -20.0991
            9   C1b C    31.8840  -19.3986
            10  C6a C    33.0974  -20.0991
            11  O6a O    34.3106  -19.3986
            12  O6a O    33.0974  -21.5002
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       D00087                      Drug
NAME        Ubenimex (JP18/INN);
            Bestatin (TN)
FORMULA     C16H24N2O4
EXACT_MASS  308.1736
MOL_WEIGHT  308.3728
SOURCE      Streptomyces olivoreticuli [TAX:68246]
REMARK      Same as: C00732
            Therapeutic category: 4299
            Product: D00087<JP>
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     natural product
TARGET      ANPEP (CD13) [HSA:290] [KO:K11140]
DBLINKS     CAS: 58970-76-6
            PubChem: 7847155
            ChEBI: 3070
            LigandBox: D00087
            NIKKAJI: J12.831G
ATOM        22
            1   C8y C    18.3176  -16.8700
            2   C1b C    19.5102  -17.5578
            3   C8x C    17.1187  -17.5767
            4   C8x C    18.3176  -15.4881
            5   C1c C    20.6965  -16.8700
            6   C8x C    15.9261  -16.8700
            7   C8x C    17.1187  -14.8004
            8   C1c C    21.8890  -17.5514
            9   N1a N    20.6460  -15.5317
            10  C8x C    15.9261  -15.4881
            11  C5a C    23.0753  -16.8638
            12  N1b N    24.9240  -17.5262
            13  O5a O    23.0689  -15.5581
            14  C1c C    26.1923  -16.8638
            15  C1b C    27.3786  -17.5514
            16  C6a C    26.1476  -15.4945
            17  C1c C    27.3848  -18.9207
            18  O6a O    24.9613  -14.8131
            19  O6a O    27.3338  -14.8067
            20  C1a C    28.5711  -19.6086
            21  C1a C    26.1987  -19.6086
            22  O1a O    21.8931  -18.9699
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  10 2
            11   11  12 1
            12   11  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21    8  11 1
            22    8  22 1 #Up
///
ENTRY       D00088                      Drug
NAME        Hydrocortisone (JP18/USP/INN);
            HC;
            Acticort (TN);
            Anusol HC (TN);
            Colocort (TN);
            Cortef (TN);
            Hytone (TN);
            Plenadren (TN)
FORMULA     C21H30O5
EXACT_MASS  362.2093
MOL_WEIGHT  362.4599
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C00735
            Therapeutic category: 2452
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
            Product (mixture): D04699<JP> D04776<JP> D04801<JP> D08827<JP> D08828<JP> D11582<US> D11627<US> D11855<US> D12134<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Ulcerative colitis [DS:H01466]
            Primary or secondary adrenocortical insufficiency [DS:H01598]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Ankylosing spondylitis [DS:H01674]
            Acute gouty arthritis [DS:H01532]
            Systemic lupus erythematosus [DS:H00080]
            Pemphigus [DS:H01648]
            Severe erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Mycosis fungoides [DS:H01463]
            Psoriasis [DS:H01656]
            Seborrheic dermatitis [DS:H01652]
            Seasonal or perennial allergic rhinitis [DS:H01360]
            Bronchial asthma [DS:H00079]
            Contact dermatitis [DS:H01357]
            Atopic dermatitis [DS:H01358]
            Herpes zoster ophthalmicus [DS:H00366]
            Optic neuritis [DS:H01717]
            Pulmonary tuberculosis [DS:H00342]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Nephrotic syndrome [DS:H01657]
            Ulcerative colitis [DS:H01466]
            Multiple sclerosis [DS:H01490]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 50-23-7
            PubChem: 7847156
            ChEBI: 17650
            PDB-CCD: HCY
            LigandBox: D00088
            NIKKAJI: J1.908I
ATOM        26
            1   C1y C    25.3915  -16.8055
            2   C1y C    24.2081  -17.4875
            3   C1z C    25.3915  -15.4414
            4   C1x C    27.7583  -16.8055
            5   C1y C    23.0247  -16.8055
            6   C1x C    24.1965  -18.8575
            7   C1z C    26.5809  -14.7535
            8   C1x C    24.2081  -14.7535
            9   C1a C    25.3858  -14.0713
            10  C1x C    27.7583  -15.4414
            11  C1z C    21.8356  -17.4875
            12  C1y C    23.0247  -15.4414
            13  C1x C    23.0247  -19.5395
            14  C5a C    26.5866  -13.3893
            15  C2y C    21.8356  -18.8575
            16  C1x C    20.6579  -16.8055
            17  C1a C    21.8239  -16.1233
            18  O1a O    21.8356  -14.7535
            19  C1b C    27.7643  -12.7072
            20  O5a O    25.3975  -12.7072
            21  C2x C    20.6579  -19.5395
            22  C1x C    19.4687  -17.4875
            23  O1a O    28.9534  -13.3951
            24  C5x C    19.4687  -18.8575
            25  O5x O    18.2853  -19.5395
            26  O1a O    27.9332  -14.3911
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   22  24 1
            29    7  26 1 #Down
///
ENTRY       D00089                      Drug
NAME        Oxytocin (JP18/USP/INN);
            Oxytocin (TN);
            Pitocin (TN);
            Syntocinon (TN)
FORMULA     C43H66N12O12S2
EXACT_MASS  1006.4365
MOL_WEIGHT  1007.1873
SEQUENCE    Cys Tyr Ile Gln Asn Cys Pro Leu Gly (Disulfide bridge: 1-6)
  TYPE      Peptide
REMARK      Same as: C00746
            Therapeutic category: 2414
            ATC code: H01BB02
            Product: D00089<JP/US>
EFFICACY    Oxytocic, Oxytocin receptor agonist
COMMENT     Posterior pituitary hormone
TARGET      OXTR [HSA:5021] [KO:K04229]
INTERACTION  
DBLINKS     CAS: 50-56-6
            PubChem: 7847157
            ChEBI: 7872
            LigandBox: D00089
            NIKKAJI: J1.360I
ATOM        69
            1   C8x C    26.7400  -15.1900
            2   C8y C    26.7400  -16.5900
            3   C8x C    27.9300  -17.2900
            4   C8x C    29.1900  -16.5900
            5   C8y C    29.1900  -15.1900
            6   C8x C    27.9300  -14.4900
            7   O1a O    25.5500  -17.2900
            8   C1b C    30.3800  -14.4900
            9   C1y C    32.1300  -15.1900
            10  C5x C    33.3200  -14.4900
            11  N1x N    32.1300  -16.5900
            12  N1x N    34.5100  -15.1900
            13  O5x O    33.3200  -13.0900
            14  C5x C    30.9400  -17.2900
            15  C1y C    30.9400  -18.6900
            16  O5x O    29.7500  -16.5900
            17  N1a N    29.7500  -19.3900
            18  C1x C    32.1300  -19.3900
            19  S3x S    32.1300  -20.7900
            20  S3x S    33.3200  -21.4900
            21  C1x C    34.5100  -20.7900
            22  C1y C    35.7000  -21.4900
            23  N1x N    36.8900  -20.7900
            24  C5a C    35.7000  -22.8900
            25  O5a O    34.5100  -23.5900
            26  N1y N    36.8900  -23.5900
            27  C1y C    36.8900  -24.9900
            28  C1x C    38.2200  -25.4100
            29  C1x C    39.0600  -24.2900
            30  C1x C    38.2200  -23.1700
            31  C5a C    35.7700  -25.8300
            32  N1b N    34.5100  -25.2700
            33  O5a O    35.7700  -27.2300
            34  C5a C    32.1300  -25.2700
            35  C1c C    33.3200  -25.9700
            36  C1b C    33.3200  -27.3700
            37  C1c C    32.1300  -28.0700
            38  C1a C    30.9400  -27.3700
            39  C1a C    32.1300  -29.4700
            40  N1b N    30.9400  -25.9700
            41  O5a O    32.1300  -23.8700
            42  C1b C    29.7500  -25.2700
            43  C5a C    28.5600  -25.9700
            44  N1a N    27.3700  -25.2700
            45  O5a O    28.5600  -27.3700
            46  C5x C    36.8900  -19.3900
            47  O5x O    35.7000  -18.6900
            48  C1y C    38.0800  -18.6900
            49  N1x N    38.0800  -17.2900
            50  C5x C    39.2700  -16.5900
            51  O5x O    40.5300  -17.2900
            52  C1y C    39.2700  -15.1900
            53  N1x N    38.0800  -14.4900
            54  C5x C    36.8900  -15.1900
            55  C1y C    35.7000  -14.4900
            56  O5x O    36.8900  -16.5900
            57  C1c C    35.7000  -13.0900
            58  C1b C    36.8900  -12.3900
            59  C1a C    38.0800  -13.0900
            60  C1a C    34.5100  -12.3900
            61  C1b C    39.3400  -19.3900
            62  C1b C    40.4600  -14.4900
            63  C1b C    41.7200  -15.1900
            64  C5a C    42.9100  -14.4200
            65  N1a N    44.1000  -15.1200
            66  O5a O    42.9100  -13.0200
            67  C5a C    39.3400  -20.7900
            68  N1a N    40.5300  -21.4900
            69  O5a O    38.1500  -21.4900
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     9   8 1 #Up
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1 #Down
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 1 #Down
            25   24  25 2
            26   24  26 1
            27   26  27 1
            28   27  28 1 #Up
            29   28  29 1
            30   29  30 1
            31   26  30 1
            32   27  31 1
            33   31  32 1
            34   31  33 2
            35   34  35 1
            36   35  32 1
            37   35  36 1 #Up
            38   36  37 1
            39   37  38 1
            40   37  39 1
            41   34  40 1
            42   34  41 2
            43   40  42 1
            44   42  43 1
            45   43  44 1
            46   43  45 2
            47   23  46 1
            48   46  47 2
            49   46  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 2
            53   50  52 1
            54   52  53 1
            55   53  54 1
            56   55  54 1 #Up
            57   55  12 1
            58   54  56 2
            59   55  57 1
            60   57  58 1
            61   58  59 1
            62   57  60 1 #Up
            63   48  61 1 #Up
            64   52  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   64  66 2
            69   61  67 1
            70   67  68 1
            71   67  69 2
///
ENTRY       D00090                      Drug
NAME        Thrombin (JP18/USP/INN);
            Factor IIa;
            Thrombostat (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
REMARK      Same as: C00752
            Therapeutic category: 3323
            ATC code: B02BC06 B02BD30
            Chemical structure group: DG00169
            Product (DG00169): D00090<JP/US>
            Product (mixture): D08812<JP>
EFFICACY    Blood coagulation factor (enzyme), Hemostatic
COMMENT     F2 (thrombin) [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 9002-04-4
            PubChem: 7847158
            ChEBI: 9574
            NIKKAJI: J247.643F
///
ENTRY       D00091                      Drug
NAME        Vanillin (NF)
FORMULA     C8H8O3
EXACT_MASS  152.0473
MOL_WEIGHT  152.1473
REMARK      Same as: C00755
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     CAS: 121-33-5
            PubChem: 7847159
            ChEBI: 18346
            PDB-CCD: V55
            LigandBox: D00091
            NIKKAJI: J2.923H
ATOM        11
            1   C8y C    25.4479  -19.7481
            2   C8x C    25.4479  -18.3491
            3   C8y C    24.2422  -20.4445
            4   O2a O    26.6595  -20.4445
            5   C8y C    24.2422  -17.6467
            6   C8x C    23.0249  -19.7481
            7   O1a O    24.2422  -21.8493
            8   C8x C    23.0249  -18.3491
            9   C4a C    24.2422  -16.2478
            10  O4a O    23.0306  -15.5455
            11  C1a C    27.8796  -19.7351
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     9  10 2
            10    6   8 2
            11    4  11 1
///
ENTRY       D00092            Crude     Drug
NAME        Coptis rhizome (JP18);
            Powdered coptis rhizome (JP18);
            Coptis rhizome (TN)
COMPONENT   Berberine [CPD:C00757], Palmatine [CPD:C05315], Jateorrhizine [CPD:C09553], Coptisine [CPD:C16938], Worenine [CPD:C17083], Magnoflorine [CPD:C09581], Ferulic acid [CPD:C01494], Chlorogenic acid [CPD:C00852], Tetrahydroberberine [CPD:C03329], Tetrahydropalmatine [CPD:C02890]
SOURCE      Coptis japonica [TAX:3442], Coptis chinensis [TAX:261450], Coptis deltoidea [TAX:261449], Coptis teeta [TAX:261448]
REMARK      Therapeutic category: 5100
            Product: D00092<JP>
            Product (mixture): D08711<JP>
EFFICACY    Antibacterial, Antispasmodic, Choleretic, Stomachic
COMMENT     Ranunculaceae (buttercup family) Coptis rhizome
            Major component: Berberine [CPD:C00757]
DBLINKS     PubChem: 7847160
///
ENTRY       D00093                      Drug
NAME        Microcrystalline cellulose (JP18);
            Cellulose, microcrystalline (NF);
            Powdered cellulose (JP18);
            Avicel PH (TN)
FORMULA     (C6H10O5)n
REMARK      Same as: C00760 G10481
EFFICACY    Pharmaceutic aid (tablet and capsule diluent)
DBLINKS     CAS: 9004-34-6
            PubChem: 7847161
            ChEBI: 18246
            NIKKAJI: J203.734C J335.626D
ATOM        13
            1   C1y C     8.1200  -15.3300
            2   C1x C     8.1200  -16.7300
            3   C1y C     9.3324  -17.4300
            4   C1y C    10.5449  -16.7300
            5   C1y C    10.5449  -15.3300
            6   O2x O     9.3324  -14.6300
            7   C1b C     6.9076  -14.6300
            8   O1a O    11.7760  -14.6190
            9   O1a O     9.3324  -18.8298
            10  O1a O    11.7760  -17.4410
            11  Z   *     2.9876  -18.6900
            12  O1a O     5.7121  -15.3204
            13  Z   *    14.5912  -16.1547
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    8  13 1
BRACKET     1     4.5500  -19.2500    4.5500  -13.9300
            1    13.3000  -13.9300   13.3000  -19.2500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12
  REPEAT    1 
///
ENTRY       D00094                      Drug
NAME        Tretinoin (JAN/USP/INN);
            Avita (TN);
            Renova (TN);
            Retin A (TN);
            Tretinoin (TN)
FORMULA     C20H28O2
EXACT_MASS  300.2089
MOL_WEIGHT  300.4351
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Same as: C00777
            Therapeutic category: 4291
            ATC code: D10AD01 L01XF01
            Chemical structure group: DG00433
            Product (DG00433): D00094<JP/US> D01516<JP>
            Product (mixture): D11084<US> D12338<US>
EFFICACY    Antineoplastic, Keratolytic, Retinoic acid receptor (RAR) agonist
  DISEASE   Acne vulgaris [DS:H01445]
COMMENT     Vesanoid (TN): discontinued in FDA
TARGET      PML-RARA [HSA:5371 5914] [KO:K10054 K08527]
            NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
INTERACTION  
DBLINKS     CAS: 302-79-4
            PubChem: 7847162
            ChEBI: 15367
            PDB-CCD: REA
            LigandBox: D00094
            NIKKAJI: J1.518K
ATOM        22
            1   C1x C    14.4200  -19.8100
            2   C1x C    14.4200  -21.2100
            3   C1x C    15.6324  -21.9100
            4   C2y C    16.8449  -21.2100
            5   C2y C    16.8449  -19.8100
            6   C1z C    15.6324  -19.1100
            7   C1a C    16.4540  -17.9930
            8   C1a C    14.6889  -18.0557
            9   C1a C    18.0760  -21.9210
            10  C2b C    18.0760  -19.0990
            11  C2b C    19.2812  -19.7947
            12  C2c C    20.4635  -19.1119
            13  C2b C    21.6575  -19.8012
            14  C1a C    20.4635  -17.7102
            15  C2b C    22.8454  -19.1152
            16  C2b C    24.0365  -19.8029
            17  C2c C    25.2259  -19.1161
            18  C2b C    26.4162  -19.8034
            19  C6a C    27.6061  -19.1163
            20  O6a O    28.7962  -19.8035
            21  C1a C    25.2260  -17.7102
            22  O6a O    27.6061  -17.7102
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     6   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   12  14 1
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   17  21 1
            22   19  22 2
///
ENTRY       D00095                      Drug
NAME        Epinephrine (USP/INN);
            Adrenaline (JP18);
            Adrenalin (TN);
            Auvi-q (TN);
            Epipen (TN)
FORMULA     C9H13NO3
EXACT_MASS  183.0895
MOL_WEIGHT  183.2044
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      Same as: C00788
            Therapeutic category: 2451
            ATC code: A01AD01 B02BC09 C01CA24 R01AA14 R03AA01 S01EA01
            Chemical structure group: DG00013
            Product (DG00013): D00095<JP/US>
            Product (mixture): D04052<JP/US> D11290<US> D11569<US>
EFFICACY    Bronchodilator, Vasoconstrictor, Adrenergic receptor agonist
  DISEASE   Anaphylaxis [DS:H01359]
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 51-43-4
            PubChem: 7847163
            ChEBI: 28918
            PDB-CCD: ALE
            LigandBox: D00095
            NIKKAJI: J9.224J
ATOM        13
            1   C8y C    21.2028  -17.0133
            2   C8x C    21.2028  -18.4284
            3   C8x C    19.9857  -16.3144
            4   C1c C    22.4083  -16.3144
            5   C8x C    19.9857  -19.1389
            6   C8y C    18.7742  -17.0133
            7   C1b C    23.6196  -17.0075
            8   O1a O    22.4083  -14.9168
            9   C8y C    18.7742  -18.4284
            10  N1b N    24.8191  -16.3087
            11  O1a O    17.5630  -19.1156
            12  O1a O    17.5677  -16.3165
            13  C1a C    26.0284  -17.0006
BOND        13
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 1 #Up
            7     5   9 2
            8     7  10 1
            9     9  11 1
            10    6   9 1
            11    6  12 1
            12    1   2 2
            13   10  13 1
///
ENTRY       D00096                      Drug
NAME        Sorbitol solution (USP);
            D-Sorbitol (JP18);
            Sorbitol (NF);
            Sorbitol 3% in plastic container (TN)
FORMULA     C6H14O6
EXACT_MASS  182.079
MOL_WEIGHT  182.1718
REMARK      Same as: C00794
            Therapeutic category: 2519 7990
            ATC code: A06AD18 A06AG07 B05CX02 V04CC01
            Product: D00096<JP/US>
            Product (mixture): D04271<JP/US>
EFFICACY    Diagnostic aid (contrast adjunct), Laxative, Perfusate, Pharmaceutic aid (tablet excipient), Supplement (nutrient)
INTERACTION  
DBLINKS     CAS: 50-70-4
            PubChem: 7847164
            ChEBI: 17924
            PDB-CCD: SOR
            LigandBox: D00096
            NIKKAJI: J2.299C
ATOM        12
            1   C1b C    24.2105  -29.3356
            2   C1c C    25.4311  -30.0404
            3   O1a O    22.9898  -30.0404
            4   C1c C    26.6348  -29.3452
            5   C1c C    27.8303  -30.0354
            6   C1c C    29.0296  -29.3427
            7   C1b C    30.2273  -30.0341
            8   O1a O    31.4255  -29.3421
            9   O1a O    29.0296  -27.9262
            10  O1a O    26.6349  -27.9262
            11  O1a O    27.8305  -31.4497
            12  O1a O    25.4312  -31.4497
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     6   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    2  12 1 #Up
///
ENTRY       D00097                      Drug
NAME        Salicylic acid (JP18/USP);
            Salicylic acid (TN)
FORMULA     C7H6O3
EXACT_MASS  138.0317
MOL_WEIGHT  138.1207
CLASS       Transporter inhibitor
             DG02883  SLC22A7 inhibitor
REMARK      Same as: C00805
            Therapeutic category: 2652 2661
            ATC code: D01AE12 S01BC08
            Product: D00097<JP>
            Product (mixture): D04800<JP> D08740<JP>
EFFICACY    Antifungal, Keratolytic
COMMENT     Salicylic acid derivative
INTERACTION Transporter inhibition: SLC22A7 [HSA:10864]
DBLINKS     CAS: 69-72-7
            PubChem: 7847165
            ChEBI: 16914
            PDB-CCD: SAL
            LigandBox: D00097
            NIKKAJI: J2.370A
ATOM        10
            1   C8y C    25.1668  -17.0718
            2   C8y C    26.3896  -17.7698
            3   C8x C    23.9631  -17.7698
            4   C6a C    25.2303  -15.6826
            5   C8x C    26.3896  -19.1783
            6   O1a O    27.5933  -17.0718
            7   C8x C    23.9631  -19.1783
            8   O6a O    26.4403  -14.9847
            9   O6a O    24.0202  -14.9910
            10  C8x C    25.1668  -19.8890
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
///
ENTRY       D00098                      Drug
NAME        Camphor (USP);
            dl-Camphor (JP18)
FORMULA     C10H16O
EXACT_MASS  152.1201
MOL_WEIGHT  152.2334
REMARK      Same as: C18369
            Therapeutic category: 2645
            ATC code: C01EB02
            Chemical structure group: DG00240
            Product (DG00240): D00098<JP>
            Product (mixture): D04811<JP> D04840<JP> D06620<JP> D08716<JP> D08718<JP> D08723<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipruritic
COMMENT     Component of Sulfur and comphor [DR:D04811]
INTERACTION  
DBLINKS     CAS: 76-22-2
            PubChem: 7847166
            ChEBI: 36773
            LigandBox: D00098
            NIKKAJI: J4.364H
ATOM        11
            1   C1z C    25.7158  -15.5316
            2   C1z C    26.4015  -14.2900
            3   C5x C    24.4226  -16.2173
            4   C1x C    27.2182  -15.7933
            5   C1y C    26.4015  -16.6882
            6   C1x C    25.1083  -17.6356
            7   C1x C    27.9495  -17.1193
            8   C1a C    24.7261  -14.5246
            9   C1a C    27.3914  -13.3001
            10  C1a C    25.4116  -13.3001
            11  O5x O    23.1056  -15.7862
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     1   8 1
            10    2   9 1
            11    2  10 1
            12    3  11 2
///
ENTRY       D00099                      Drug
NAME        Cetanol (JP18);
            Cetyl alcohol (NF);
            Cetanol (TN)
FORMULA     C16H34O
EXACT_MASS  242.261
MOL_WEIGHT  242.4406
REMARK      Same as: C00823
            Product (mixture): D05354<JP>
EFFICACY    Pharmaceutic aid (emulsifying, stiffening)
COMMENT     Component of Absorptive ointment [DR:D05354]
DBLINKS     CAS: 36653-82-4
            PubChem: 7847167
            ChEBI: 16125
            PDB-CCD: PL3
            LigandBox: D00099
            NIKKAJI: J3.499A
ATOM        17
            1   C1a C    31.7939  -16.2881
            2   C1b C    33.0096  -15.5869
            3   C1b C    34.3589  -16.2881
            4   C1b C    35.5746  -15.5869
            5   O1a O    36.7840  -16.2881
            6   C1b C    33.0096  -15.5869
            7   C1b C    34.3589  -16.2881
            8   C1b C    33.0096  -15.5869
            9   C1b C    34.3589  -16.2881
            10  C1b C    33.0096  -15.5869
            11  C1b C    34.3589  -16.2881
            12  C1b C    33.0096  -15.5869
            13  C1b C    34.3589  -16.2881
            14  C1b C    33.0096  -15.5869
            15  C1b C    34.3589  -16.2881
            16  C1b C    33.0096  -15.5869
            17  C1b C    34.3589  -16.2881
BOND        16
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17   4 1
BRACKET     1    32.9700  -16.8700   32.9700  -15.2600
            1    34.7900  -15.2600   34.7900  -16.8700
            1  7
  ORIGINAL  1    2   3
  REPEAT    1    6   7   8   9  10  11  12  13  14  15  16  17
///
ENTRY       D00100                      Drug
NAME        Menatetrenone (JP18/INN);
            Vitamin K2 (TN)
FORMULA     C31H40O2
EXACT_MASS  444.3028
MOL_WEIGHT  444.6481
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3160
            Product: D00100<JP>
EFFICACY    Hemostatic, Osteoporosis agent
COMMENT     Vitamin K
INTERACTION  
DBLINKS     CAS: 863-61-6
            PubChem: 7847168
            ChEBI: 78277
            PDB-CCD: 1L3
            LigandBox: D00100
            NIKKAJI: J3.341C
ATOM        33
            1   C8x C     9.3800  -17.6400
            2   C8x C     9.3800  -19.0400
            3   C8x C    10.5924  -19.7400
            4   C8y C    11.8049  -19.0400
            5   C8y C    11.8049  -17.6400
            6   C8x C    10.5924  -16.9400
            7   C5x C    13.0173  -19.7400
            8   C2y C    14.2297  -19.0400
            9   C2y C    14.2297  -17.6400
            10  C5x C    13.0173  -16.9400
            11  C1b C    15.4224  -19.7400
            12  C2b C    16.6349  -19.0400
            13  C2c C    17.8473  -19.7400
            14  C1b C    19.0597  -19.0400
            15  C1b C    20.2722  -19.7400
            16  C2b C    21.4846  -19.0400
            17  C2c C    22.6970  -19.7400
            18  C1a C    23.9095  -19.0400
            19  O5x O    13.0173  -15.5400
            20  O5x O    13.0173  -21.1400
            21  C1a C    17.8473  -21.1400
            22  C1a C    15.4273  -16.9485
            23  C1a C    22.6970  -21.1399
            24  C1b C    15.4224  -19.7400
            25  C2b C    16.6349  -19.0400
            26  C2c C    17.8473  -19.7400
            27  C1b C    19.0597  -19.0400
            28  C1a C    17.8473  -21.1400
            29  C1b C    15.4224  -19.7400
            30  C2b C    16.6349  -19.0400
            31  C2c C    17.8473  -19.7400
            32  C1b C    19.0597  -19.0400
            33  C1a C    17.8473  -21.1400
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   15  16 1
            13   16  17 2
            14   17  18 1
            15   10  19 2
            16    7  20 2
            17    9  22 1
            18   17  23 1
            19    8  11 1
            20   11  12 1
            21   12  13 2
            22   13  14 1
            23   13  21 1
            24   14  24 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   31  33 1
            34   32  15 1
BRACKET     1    15.1900  -21.9800   15.1900  -18.8300
            1    19.3900  -18.8300   19.3900  -21.9800
            1  3
  ORIGINAL  1   11  12  13  14  21
  REPEAT    1   24  25  26  27  28  29  30  31  32  33
///
ENTRY       D00101                      Drug
NAME        Vasopressin (JP18/USP);
            Pitressin (TN);
            Vasostrict (TN)
FORMULA     C46H65N15O12S2
EXACT_MASS  1083.4379
MOL_WEIGHT  1084.2316
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      Same as: C13662
            Therapeutic category: 2414
            ATC code: H01BA01
            Chemical structure group: DG00496
            Product (DG00496): D00101<JP/US>
EFFICACY    Antidiuretic, Antihypotensive, Arginine vasopressin receptor agonist
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     CAS: 113-79-1
            PubChem: 7847169
            ChEBI: 9937
            LigandBox: D00101
            NIKKAJI: J356.271I
///
ENTRY       D00102                      Drug
NAME        Nitrous oxide (JP18/USP);
            Nitrous oxide (TN)
FORMULA     N2O
EXACT_MASS  44.0011
MOL_WEIGHT  44.0128
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
REMARK      Same as: C00887
            Therapeutic category: 1116
            ATC code: N01AX13
            Product: D00102<JP/US>
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 10024-97-2
            PubChem: 7847170
            ChEBI: 17045
            PDB-CCD: N2O
            LigandBox: D00102
            NIKKAJI: J98.245H
ATOM        3
            1   N0  N    25.0892  -17.0158 #+
            2   N2a N    23.6453  -17.0100 #-
            3   O3a O    26.4453  -17.0100
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D00103                      Drug
NAME        Tartaric acid (JP18/NF);
            Tartaric acid (TN)
FORMULA     C4H6O6
EXACT_MASS  150.0164
MOL_WEIGHT  150.0868
REMARK      Same as: C00898
            Therapeutic category: 7149
            Product: D00103<JP>
            Product (mixture): D03901<JP> D08810<JP>
EFFICACY    Pharmaceutic aid (buffering agent, flavor)
DBLINKS     CAS: 87-69-4
            PubChem: 7847171
            ChEBI: 15674
            PDB-CCD: TLA
            LigandBox: D00103
            NIKKAJI: J31.839F
ATOM        10
            1   O6a O    14.1624  -12.0400
            2   C6a C    15.3749  -12.7400
            3   C1c C    16.5873  -12.0400
            4   C1c C    17.7997  -12.7400
            5   C6a C    19.0122  -12.0400
            6   O6a O    20.2246  -12.7400
            7   O6a O    15.3749  -14.1398
            8   O1a O    16.5873  -10.6400
            9   O1a O    17.7997  -14.1399
            10  O6a O    19.0122  -10.6403
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Down
            9     5  10 2
///
ENTRY       D00104                      Drug
NAME        Chloramphenicol (JP18/USP/INN);
            Amphicol (TN);
            Chloromycetin (TN);
            Econochlor (TN)
FORMULA     C11H12Cl2N2O5
EXACT_MASS  322.0123
MOL_WEIGHT  323.1294
SOURCE      Streptomyces venezuelae [TAX:54571], Streptomyces omiyaensis [TAX:68247]
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      Same as: C00918
            Therapeutic category: 1317 1325 2521 2634 6151
            ATC code: D06AX02 D10AF03 G01AA05 J01BA01 S01AA01 S02AA01 S03AA08
            Chemical structure group: DG00399
            Product (DG00399): D00104<JP> D02185<JP/US>
            Product (mixture): D04106<JP> D04753<JP>
EFFICACY    Antibacterial, Antirickettsial, Protein biosynthesis inhibitor
COMMENT     Natural product
            Amphenicol derivative
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 56-75-7
            PubChem: 7847172
            ChEBI: 17698
            PDB-CCD: CLM
            LigandBox: D00104
            NIKKAJI: J2.802I
ATOM        20
            1   C8y C    21.4200  -17.2900
            2   C1c C    21.4200  -18.6900
            3   C8x C    20.2300  -16.5900
            4   C8x C    22.6800  -16.5900
            5   C1c C    22.6100  -19.3900
            6   O1a O    20.2300  -19.3900
            7   C8x C    20.2300  -15.1900
            8   C8x C    22.6800  -15.1900
            9   N1b N    23.8700  -18.6900
            10  C1b C    22.6100  -20.7900
            11  C8y C    21.4200  -14.4900
            12  C5a C    25.0600  -19.3900
            13  O1a O    21.4200  -21.4900
            14  N2b N    21.4200  -13.0900 #+
            15  C1c C    26.2500  -18.6900
            16  O5a O    25.0600  -20.7900
            17  O3a O    20.2300  -12.3900
            18  O3a O    22.6100  -12.3900 #-
            19  X   Cl   27.5100  -19.3900
            20  X   Cl   26.2500  -17.2900
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20    8  11 1
///
ENTRY       D00105                      Drug
NAME        Estradiol (JAN/USP/INN);
            Climara (TN);
            Divigel (TN);
            Estrace (TN);
            Estraderm (TN);
            Estrasorb (TN);
            Estring (TN);
            Estrogel (TN);
            Innofem (TN);
            Vagifem (TN);
            Vivelle (TN)
FORMULA     C18H24O2
EXACT_MASS  272.1776
MOL_WEIGHT  272.382
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C00951
            Therapeutic category: 2473
            ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
            Product (mixture): D04459<US> D09187<JP/US> D09188<JP/US> D12226<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
  DISEASE   Postmenopausal osteoporosis [DS:H01593]
            Primary ovarian failure [DS:H00627]
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 50-28-2
            PubChem: 7847173
            ChEBI: 16469
            PDB-CCD: EST
            LigandBox: D00105
            NIKKAJI: J4.100I
ATOM        20
            1   C8x C    19.0779  -11.8363
            2   C8y C    19.0779  -13.2006
            3   C8x C    20.2594  -13.8828
            4   C8y C    21.4411  -13.2006
            5   C8y C    21.4411  -11.8363
            6   C8x C    20.2594  -11.1541
            7   C1x C    22.6226  -13.8828
            8   C1x C    23.8041  -13.2006
            9   C1y C    23.8041  -11.8363
            10  C1y C    22.6226  -11.1541
            11  C1y C    24.9857  -11.1541
            12  C1z C    24.9857   -9.7898
            13  C1x C    23.8041   -9.1076
            14  C1x C    22.6226   -9.7898
            15  C1x C    27.3487  -11.1541
            16  C1x C    27.3487   -9.7898
            17  C1y C    26.1672   -9.1076
            18  O1a O    26.1672   -7.7433
            19  O1a O    17.8964  -13.8828
            20  C1a C    24.9857   -8.4255
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22    2  19 1
            23   12  20 1 #Up
///
ENTRY       D00106                      Drug
NAME        Epoprostenol (USAN/INN);
            Prostaglandin I2;
            Prostacyclin;
            Epoprostenol (TN)
FORMULA     C20H32O5
EXACT_MASS  352.225
MOL_WEIGHT  352.4651
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
REMARK      Same as: C01312
            ATC code: B01AC09
            Chemical structure group: DG00157
            Product (DG00157): D01337<JP/US>
EFFICACY    Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Eicosanoids, Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 35121-78-9
            PubChem: 7847174
            ChEBI: 15552
            LigandBox: D00106
            NIKKAJI: J17.550A
ATOM        25
            1   C1y C    23.9400  -30.3100
            2   C1y C    22.6100  -29.8900
            3   C1y C    23.9400  -31.7100
            4   C1x C    24.6400  -29.0500
            5   O2x O    22.6100  -28.4200
            6   C1x C    21.8400  -31.0100
            7   C1y C    22.6800  -32.1300
            8   C2b C    25.1300  -32.4100
            9   C2y C    23.9400  -27.7900
            10  O1a O    22.1900  -33.4600
            11  C2b C    26.3200  -31.7100
            12  C2b C    25.1300  -27.0900
            13  C1c C    27.5100  -32.4100
            14  C1b C    28.7700  -31.7100
            15  O1a O    27.5100  -33.7400
            16  C1b C    29.9600  -32.4100
            17  C1b C    31.1500  -31.7100
            18  C1b C    32.3400  -32.4100
            19  C1a C    33.5300  -31.7100
            20  C1b C    25.2000  -25.6900
            21  C1b C    26.3900  -24.9900
            22  C1b C    26.3900  -23.5900
            23  C6a C    27.5800  -22.8900
            24  O6a O    28.8400  -23.5900
            25  O6a O    27.5800  -21.4900
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    5   9 1
            20    6   7 1
            21   12  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   23  25 1
///
ENTRY       D00107                      Drug
NAME        Tacrolimus (USP/INN);
            Tacrolimus hydrate (JP18);
            Prograf (TN);
            Protopic (TN)
FORMULA     C44H69NO12. H2O
EXACT_MASS  821.4925
MOL_WEIGHT  822.0334
SOURCE      Streptomyces tsukubaensis [TAX:83656]
CLASS       Immunological agent
             DG03129  Calcineurin inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1319 2699 3999
            ATC code: D11AH01 L04AD02
            Chemical structure group: DG00439
            Product (DG00439): D00107<JP/US>
EFFICACY    Antiallergic, Immunosuppressant, Calcineurin inhibitor
  DISEASE   Organ rejection in kidney transplant [DS:H00083]
            Organ rejection in liver transplant [DS:H00083]
            Organ rejection in heart transplant [DS:H00083]
            Atopic dermatitis [DS:H01358]
COMMENT     Tacrolimus and FK506-binding protein [HSA:2280 2281] complex inhibits calcineurin.
TARGET      PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 109581-93-3
            PubChem: 7847175
            ChEBI: 61057
            LigandBox: D00107
            NIKKAJI: J1.629.005J
ATOM        58
            1   O0  O    31.6167  -21.2567
            2   C2c C    22.3300  -12.4600
            3   C2b C    22.3300  -11.0600
            4   C1y C    21.1400  -10.2900
            5   C1x C    21.1400   -8.8900
            6   C1x C    19.8800   -8.1900
            7   C1y C    18.6900   -8.8900
            8   C1y C    18.6900  -10.2900
            9   C1x C    19.8800  -11.0600
            10  O2a O    17.5000  -11.0600
            11  O1a O    17.5000   -8.1900
            12  C1a C    16.3100  -10.2900
            13  C1c C    23.5900  -13.1600
            14  C1a C    21.1400  -13.1600
            15  C1c C    24.7800  -12.4600
            16  C1c C    25.9700  -13.1600
            17  C1b C    25.9700  -14.5600
            18  C5a C    27.3000  -15.1200
            19  C1c C    27.9300  -16.4500
            20  C2b C    27.2300  -17.7100
            21  C2c C    25.9700  -18.4100
            22  C1a C    24.7800  -17.7100
            23  C1b C    25.9700  -19.8100
            24  C1c C    24.7800  -20.5100
            25  C1a C    23.5900  -19.8100
            26  C1b C    25.4800  -21.7000
            27  C1c C    24.5000  -22.8200
            28  C1y C    23.1700  -22.4000
            29  C1y C    22.1200  -23.4500
            30  C1x C    20.7900  -23.1000
            31  C1y C    20.4400  -21.7000
            32  C1z C    21.4200  -20.7200
            33  O2x O    22.8200  -21.0700
            34  O2a O    22.5400  -24.7800
            35  O2a O    24.8500  -24.1500
            36  C1a C    26.1800  -24.5700
            37  C1a C    21.4900  -25.7600
            38  O1a O    22.6800  -20.0900
            39  C5a C    20.7200  -19.5300
            40  C5a C    21.4200  -18.2700
            41  N1y N    20.7200  -17.0800
            42  C1x C    19.3200  -17.0800
            43  C1y C    21.4200  -15.8900
            44  C1x C    20.7200  -14.6300
            45  C1x C    19.3200  -14.6300
            46  C1x C    18.6200  -15.8200
            47  O5a O    22.8900  -18.2700
            48  O5a O    19.3200  -19.5300
            49  C1a C    19.0400  -21.3500
            50  C7a C    22.8900  -15.8900
            51  O6a O    23.5900  -17.0800
            52  O7a O    23.5900  -14.6300
            53  C1a C    24.7800  -11.0600
            54  O1a O    27.1600  -12.4600
            55  O5a O    28.3500  -14.3500
            56  C1b C    29.3300  -16.4500
            57  C2b C    30.1000  -15.3300
            58  C2a C    31.4300  -15.2600
BOND        60
            1     2   3 2
            2     4   3 1 #Up
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     4   9 1
            9     8  10 1 #Up
            10    7  11 1 #Down
            11   10  12 1
            12    2  13 1
            13    2  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  28 1
            34   29  34 1 #Up
            35   27  35 1 #Down
            36   35  36 1
            37   34  37 1
            38   32  38 1 #Up
            39   32  39 1
            40   39  40 1
            41   42  41 1
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   42  46 1
            47   40  41 1
            48   40  47 2
            49   39  48 2
            50   31  49 1 #Up
            51   43  50 1
            52   50  51 2
            53   50  52 1
            54   13  52 1 #Down
            55   15  53 1 #Down
            56   16  54 1 #Up
            57   18  55 2
            58   19  56 1 #Down
            59   56  57 1
            60   57  58 2
///
ENTRY       D00108                      Drug
NAME        Iodine (JP18/USP);
            Cadex (TN)
FORMULA     I2
EXACT_MASS  253.8089
MOL_WEIGHT  253.8089
REMARK      Same as: C01382
            Therapeutic category: 2612 2699 2790 7190
            ATC code: D08AG03
            Chemical structure group: DG00425
            Product (DG00425): D00108<JP> D04470<JP> D04723<JP>
            Product (mixture): D03283<JP> D04412<JP> D04470<JP> D04723<JP> D04875<JP> D04880<JP> D07709<JP>
EFFICACY    Anti-ulcerative (skin), Disinfectant (topical), Pharmaceutic aid
COMMENT     Component of Compound Iodine glycerin [DR:D04412], Dental iodine glycerin [DR:D04880], Iodine tincture [DR:D04723]
INTERACTION  
DBLINKS     CAS: 7553-56-2
            PubChem: 7847176
            ChEBI: 17606
            PDB-CCD: I2I
            LigandBox: D00108
            NIKKAJI: J44.423E
ATOM        2
            1   X   I    26.7400  -17.2900
            2   X   I    28.1400  -17.2900
BOND        1
            1     1   2 1
///
ENTRY       D00109                      Drug
NAME        Aspirin (JP18/USP);
            Aspalon (JAN);
            Acetylsalicylic acid;
            Easprin (TN);
            Durlaza (TN)
FORMULA     C9H8O4
EXACT_MASS  180.0423
MOL_WEIGHT  180.1574
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C01405
            Therapeutic category: 1143 3399
            ATC code: A01AD05 B01AC06 N02BA01
            Chemical structure group: DG00015
            Product (DG00015): D00109<JP>
            Product (mixture): D03960<JP> D10513<JP> D10527<JP> D11615<US> D11616<US> D11804<JP> D11849<US> D11859<US> D11860<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, Antiplatelet, COX inhibitor
  DISEASE   Myocardial infarction [DS:H01730]
            Unstable angina pectoris [DS:H01632]
            Chronic stable angina [DS:H01632]
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 50-78-2
            PubChem: 7847177
            ChEBI: 15365
            PDB-CCD: AIN
            LigandBox: D00109
            NIKKAJI: J2.300K
ATOM        13
            1   C8y C    20.2981  -15.8105
            2   C8y C    21.5226  -16.5029
            3   C8x C    19.0928  -16.5029
            4   C6a C    20.2981  -14.6227
            5   C8x C    21.5226  -17.9133
            6   O7a O    22.7278  -15.8040
            7   C8x C    19.0928  -17.9133
            8   O6a O    21.5033  -13.9240
            9   O6a O    19.0863  -13.9304
            10  C8x C    20.2981  -18.6250
            11  C7a C    23.9396  -16.4964
            12  C1a C    25.1450  -15.7977
            13  O6a O    23.9396  -17.8942
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
///
ENTRY       D00110                      Drug
NAME        Cocaine (USP);
            Cocaine (TN)
FORMULA     C17H21NO4
EXACT_MASS  303.1471
MOL_WEIGHT  303.3529
SOURCE      Erythroxylum coca [TAX:289672]
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C01416
            ATC code: N01BC01 R02AD03 S01HA01 S02DA02
            Chemical structure group: DG00808
            Product (DG00808): D02182<JP/US>
EFFICACY    Anesthetic (topical), Narcotic
COMMENT     Coca alkaloids
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            KCNH2 [HSA:3757] [KO:K04905]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 50-36-2
            PubChem: 7847178
            ChEBI: 27958
            PDB-CCD: COC
            LigandBox: D00110
            NIKKAJI: J43.264D
ATOM        22
            1   C1x C    20.1600  -15.2600
            2   C1x C    20.5100  -14.0700
            3   C1y C    21.3500  -14.9800
            4   C1y C    21.7000  -13.7900
            5   N1y N    20.4400  -12.4600
            6   C1x C    23.2400  -14.9800
            7   C1y C    22.9600  -13.7900
            8   C1y C    24.2900  -15.5400
            9   O7a O    25.3400  -16.3800
            10  C7a C    26.5300  -16.3800
            11  C8y C    27.1600  -15.3300
            12  O6a O    27.1600  -17.5700
            13  C1a C    19.6700  -11.2700
            14  C8x C    28.5600  -15.3300
            15  C8x C    29.2600  -14.0700
            16  C8x C    28.5600  -12.8800
            17  C8x C    27.1600  -12.8800
            18  C8x C    26.4600  -14.1400
            19  C7a C    23.5900  -12.5300
            20  O7a O    24.9900  -12.5300
            21  O6a O    22.8200  -11.3400
            22  C1a C    25.6900  -11.2700
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    4   5 1
            13    7   8 1
            14    5  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
            21    7  19 1 #Up
            22   19  20 1
            23   19  21 2
            24   20  22 1
///
ENTRY       D00111                      Drug
NAME        Lactic acid (JP18/USP);
            Lactate (TN)
FORMULA     C3H6O3
EXACT_MASS  90.0317
MOL_WEIGHT  90.0779
REMARK      Same as: C01432
            Therapeutic category: 7149
            ATC code: G01AD01
            Product: D00111<JP>
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     CAS: 50-21-5
            PubChem: 7847179
            ChEBI: 28358 78320
            LigandBox: D00111
            NIKKAJI: J1.358G
ATOM        6
            1   C1c C    21.5154  -16.5174
            2   C6a C    22.7246  -15.8226
            3   C1a C    21.5154  -17.9197
            4   O1a O    20.2994  -15.8226
            5   O6a O    23.9406  -16.5174
            6   O6a O    22.7246  -14.5603
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       D00112                      Drug
NAME        G-Strophanthin (JAN);
            Ouabain octahydrate
FORMULA     C29H44O12. 8H2O
EXACT_MASS  728.3678
MOL_WEIGHT  728.7747
SOURCE      Strophanthus gratus [TAX:141614]
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01743  Strophantus glycoside
REMARK      ATC code: C01AC01
EFFICACY    Cardiotonic
COMMENT     Cardiotonic glycosides
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 11018-89-6
            PubChem: 7847180
            ChEBI: 472805
            LigandBox: D00112
ATOM        49
            1   C1z C    18.7852  -16.0838
            2   C1y C    19.9750  -15.3840
            3   C1z C    18.7852  -17.4602
            4   C1y C    17.5896  -15.4016
            5   C1b C    18.7794  -14.7134
            6   C1y C    21.1823  -16.0664
            7   C1y C    19.9517  -14.0309
            8   C1x C    19.9867  -18.1483
            9   C1x C    17.5896  -18.1543
            10  O1a O    18.7794  -18.8249
            11  C1x C    16.4057  -16.0838
            12  O1a O    16.2599  -15.0399
            13  O1a O    17.5956  -14.0368
            14  C1z C    22.3893  -15.3607
            15  C1x C    21.1646  -17.4018
            16  C1x C    21.1763  -13.2786
            17  O1a O    18.8317  -13.1567
            18  C1y C    16.4057  -17.4602
            19  C1z C    22.3952  -13.9726
            20  C1x C    24.8330  -15.3142
            21  O1a O    22.3893  -16.7195
            22  O2a O    15.2218  -18.1310
            23  C1y C    23.6082  -13.2553
            24  C1a C    22.3893  -12.6021
            25  C1x C    24.8271  -13.9726
            26  C1y C    14.0322  -18.8249
            27  C2y C    23.6082  -11.9080
            28  C1y C    14.0322  -20.2070
            29  O2x O    12.8424  -18.1367
            30  C1x C    23.1767  -10.5726
            31  C2x C    25.0080  -11.9080
            32  C1y C    12.8424  -20.8952
            33  O1a O    15.2218  -20.8777
            34  C1y C    11.6584  -18.8249
            35  O7x O    24.3080   -9.7503
            36  C7x C    25.4453  -10.5726
            37  C1y C    11.6584  -20.2070
            38  O1a O    12.8424  -22.2658
            39  C1a C    10.4746  -18.1367
            40  O6a O    26.7866  -10.1352
            41  O1a O    10.4746  -20.8777
            42  O0  O    24.5000  -21.2100
            43  O0  O    24.5000  -21.2100
            44  O0  O    24.5000  -21.2100
            45  O0  O    24.5000  -21.2100
            46  O0  O    24.5000  -21.2100
            47  O0  O    24.5000  -21.2100
            48  O0  O    24.5000  -21.2100
            49  O0  O    24.5000  -21.2100
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1 #Down
            17    9  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1 #Up
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   26  22 1 #Up
            26   23  27 1
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1
            34   30  35 1
            35   31  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   34  39 1 #Down
            39   36  40 2
            40   37  41 1 #Up
            41    8  15 1
            42   11  18 1
            43   16  19 1
            44   23  25 1
            45   34  37 1
            46   35  36 1
BRACKET     1    22.2600  -22.2600   22.2600  -20.2300
            1    25.5500  -20.2300   25.5500  -22.2600
            1  8
  ORIGINAL  1   45
  REPEAT    1   46  47  48  49  50  51  52
///
ENTRY       D00113                      Drug
NAME        Atropine (USP);
            Atropen (TN)
FORMULA     C17H23NO3
EXACT_MASS  289.1678
MOL_WEIGHT  289.3694
SOURCE      Atropa belladonna [TAX:33113]
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C01479
            ATC code: A03BA01 S01FA01
            Chemical structure group: DG00052
            Product (DG00052): D00113<US> D02069<JP/US>
EFFICACY    Mydriatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 51-55-8
            PubChem: 7847181
            ChEBI: 16684 78734
            LigandBox: D00113
            NIKKAJI: J231.179H
ATOM        21
            1   C1x C    18.2238  -19.1608
            2   C1x C    18.5519  -17.9891
            3   C1y C    19.3955  -18.8796
            4   C1y C    19.7236  -17.7079
            5   N1y N    18.4582  -16.3956
            6   C1x C    21.2702  -18.8796
            7   C1x C    20.9890  -17.7079
            8   C1y C    22.3013  -19.4420
            9   O7a O    23.3793  -20.3325
            10  C7a C    24.5979  -20.3325
            11  C1c C    25.2072  -19.2545
            12  O6a O    25.2072  -21.4573
            13  C8y C    26.4258  -19.2545
            14  C1b C    24.5979  -18.2234
            15  O1a O    25.2072  -17.1455
            16  C8x C    27.1320  -20.4782
            17  C8x C    28.5320  -20.4785
            18  C8x C    29.2322  -19.2662
            19  C8x C    28.5261  -18.0425
            20  C8x C    27.1261  -18.0422
            21  C1a C    17.7091  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
///
ENTRY       D00114                      Drug
NAME        Fructose (JP18/USP);
            D-Fructose;
            Fructon (TN)
FORMULA     C6H12O6
EXACT_MASS  180.0634
MOL_WEIGHT  180.1559
REMARK      Same as: C10906
            Therapeutic category: 3232
            ATC code: C01EB07 V06DC02
            Chemical structure group: DG00242
            Product (DG00242): D00114<JP>
            Product (mixture): D04285<JP>
EFFICACY    Supplement (nutrient)
DBLINKS     CAS: 57-48-7
            PubChem: 7847182
            ChEBI: 48095
            PDB-CCD: FUD
            LigandBox: D00114
            NIKKAJI: J4.580B
ATOM        12
            1   O1a O    18.0367  -15.9833
            2   C1b C    19.2491  -15.2833
            3   C1c C    20.4615  -15.9833
            4   C1c C    21.6740  -15.2833
            5   C1c C    22.8865  -15.9833
            6   C5a C    24.0989  -15.2833
            7   C1b C    25.3114  -15.9833
            8   O1a O    26.5238  -15.2833
            9   O1a O    20.4615  -17.3833
            10  O1a O    21.6740  -13.8833
            11  O1a O    22.8865  -17.3833
            12  O5a O    24.0989  -13.8833
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    6  12 2
///
ENTRY       D00115                      Drug
NAME        Gelatin (JP18/NF);
            Gelfilm (TN)
REMARK      Same as: C01498
            Therapeutic category: 3322 7990
            ATC code: B05AA06
            Chemical structure group: DG00181
            Product (DG00181): D00115<JP>
EFFICACY    Hemostatic (local), Pharmaceutic aid (encapsulating, suspending, tablet binder, tablet coating)
COMMENT     Base of Capsules (JP17)
DBLINKS     CAS: 9000-70-8
            PubChem: 7847183
            ChEBI: 5291
            NIKKAJI: J203.765C
///
ENTRY       D00116                      Drug
NAME        Glucagon (genetical recombination) (JP18);
            Glucagon (JAN/USP/INN);
            Glucagon (TN)
FORMULA     C153H225N43O49S
EXACT_MASS  3480.6157
MOL_WEIGHT  3482.7473
SEQUENCE    His Ser Gln Gly Thr Phe Thr Ser Asp Tyr Ser Lys Tyr Leu Asp Ser
            Arg Arg Ala Gln Asp Phe Val Gln Trp Leu Met Asn Thr
  TYPE      Peptide
REMARK      Same as: C01501
            Therapeutic category: 2492 7229
            ATC code: H04AA01
            Chemical structure group: DG00511
            Product (DG00511): D00116<JP/US> D02118<US>
EFFICACY    Antidiabetic, Diagnostic, Glucagon receptor agonist
COMMENT     Glucagon is a single-chain polypeptide that contains 29 amino acid residues.
TARGET      GCGR [HSA:2642] [KO:K04583]
INTERACTION  
DBLINKS     CAS: 9007-92-5
            PubChem: 7847184
            ChEBI: 5391
            NIKKAJI: J9.063H
///
ENTRY       D00117                      Drug
NAME        Guaiacol (JAN);
            Creodon (TN)
FORMULA     C7H8O2
EXACT_MASS  124.0524
MOL_WEIGHT  124.1372
REMARK      Same as: C01502
            Therapeutic category: 2730
            Product: D00117<JP>
            Product (mixture): D04846<JP> D04847<JP>
EFFICACY    Analgesic, Disinfectant
DBLINKS     CAS: 90-05-1
            PubChem: 7847185
            ChEBI: 28591
            PDB-CCD: JZ3
            LigandBox: D00117
            NIKKAJI: J3.217D
ATOM        9
            1   C8y C    18.6432  -16.1214
            2   C8y C    17.4069  -15.4158
            3   C8x C    18.6432  -17.5455
            4   O1a O    19.8601  -15.4158
            5   C8x C    16.1900  -16.1214
            6   O2a O    17.4069  -14.1529
            7   C8x C    17.4069  -18.2639
            8   C8x C    16.1900  -17.5455
            9   C1a C    16.2065  -13.4596
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2
            9     6   9 1
///
ENTRY       D00118                      Drug
NAME        Naproxen (JP18/USP/INN);
            Naprosyn (TN)
FORMULA     C14H14O3
EXACT_MASS  230.0943
MOL_WEIGHT  230.2592
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      Same as: C01517
            Therapeutic category: 1149
            ATC code: G02CC02 M01AE02 M02AA12
            Chemical structure group: DG00455
            Product (DG00455): D00118<JP/US> D00970<US>
            Product (mixture): D11576<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Ankylosing spondylitis [DS:H01674]
            Polyarticular juvenile idiopathic arthritis [DS:H01672]
            Acute gout [DS:H01532]
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 22204-53-1
            PubChem: 7847186
            ChEBI: 7476
            PDB-CCD: NPS
            LigandBox: D00118
            NIKKAJI: J9.289D
ATOM        17
            1   C8y C    24.6254  -20.0866
            2   C8y C    24.6254  -21.4127
            3   C8x C    25.8119  -19.3887
            4   C8x C    23.5087  -19.3887
            5   C8x C    23.5087  -22.1106
            6   C8x C    25.8119  -22.1106
            7   C8y C    26.9983  -20.0866
            8   C8x C    22.3222  -20.0866
            9   C8y C    22.3222  -21.4127
            10  C8x C    26.9983  -21.3429
            11  C1c C    28.1848  -19.3887
            12  O2a O    21.1358  -22.1106
            13  C6a C    29.3015  -20.0866
            14  C1a C    28.1848  -18.0626
            15  C1a C    19.4607  -21.0637
            16  O6a O    30.6974  -19.1793
            17  O6a O    29.3015  -21.4127
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17    7  10 1
            18    8   9 1
///
ENTRY       D00119                      Drug
NAME        Stearic acid (JP18/NF);
            Stearic acid (TN)
FORMULA     C18H36O2
EXACT_MASS  284.2715
MOL_WEIGHT  284.4772
REMARK      Same as: C01530
EFFICACY    Pharmaceutic aid (emulsion adjunct, tablet and capsule lubricant)
DBLINKS     CAS: 57-11-4
            PubChem: 7847187
            ChEBI: 28842
            PDB-CCD: STE
            LigandBox: D00119
            NIKKAJI: J1.379J
ATOM        20
            1   C1b C    24.5700  -11.6200
            2   C1b C    25.7600  -12.3200
            3   C1b C    23.3100  -12.3200
            4   C1b C    26.9500  -11.6200
            5   C1b C    22.1200  -11.6200
            6   C1b C    28.2100  -12.3200
            7   C1b C    20.8600  -12.3200
            8   C1b C    29.4000  -11.6200
            9   C1b C    19.6700  -11.6200
            10  C1b C    30.5900  -12.3200
            11  C1b C    18.4800  -12.3200
            12  C1b C    31.8500  -11.6200
            13  C6a C    17.2200  -11.6200
            14  C1b C    33.0400  -12.3200
            15  O6a O    16.0300  -12.3200
            16  C1b C    34.2300  -11.6200
            17  C1b C    35.4900  -12.3200
            18  C1b C    36.6800  -11.6200
            19  C1a C    37.9400  -12.3200
            20  O6a O    17.2200  -10.2200
BOND        19
            1    18  19 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14   12  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   13  20 2
///
ENTRY       D00120                      Drug
NAME        Sulindac (JP18/USP/INN);
            Clinoril (TN)
FORMULA     C20H17FO3S
EXACT_MASS  356.0882
MOL_WEIGHT  356.4106
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      Same as: C01531
            Therapeutic category: 1149
            ATC code: M01AB02
            Product: D00120<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Acetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 38194-50-2
            PubChem: 7847188
            ChEBI: 9352
            LigandBox: D00120
            NIKKAJI: J3.501G
ATOM        25
            1   C8y C    21.4726  -14.1927
            2   C8y C    21.4726  -12.8437
            3   C2y C    22.6354  -14.8905
            4   C8x C    20.2632  -14.8905
            5   C2y C    23.8449  -12.8437
            6   C8x C    20.2632  -12.1460
            7   C2y C    23.8449  -14.1927
            8   C2b C    22.6354  -16.2394
            9   C8x C    19.1003  -14.1927
            10  C8y C    19.1003  -12.8437
            11  C1a C    24.9378  -14.9605
            12  C8y C    21.4726  -16.9371
            13  X   F    17.9374  -12.1460
            14  C8x C    21.4726  -18.2860
            15  C8x C    20.3097  -16.2394
            16  C8x C    20.3097  -18.9373
            17  C8x C    19.1468  -16.9371
            18  C8y C    19.1468  -18.2860
            19  S4a S    17.9840  -18.9373
            20  C1a C    16.8210  -18.2395
            21  O3c O    17.9840  -20.4962
            22  C1b C    25.0421  -12.1357
            23  C6a C    26.2621  -12.8232
            24  O6a O    27.4570  -12.1165
            25  O6a O    26.2769  -14.2361
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 2
            22    9  10 1
            23   17  18 1
            24    5  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
///
ENTRY       D00121                      Drug
NAME        Allantoin (JAN/USP)
FORMULA     C4H6N4O3
EXACT_MASS  158.044
MOL_WEIGHT  158.1154
REMARK      Same as: C01551
EFFICACY    Anti-inflammatory, Vulnerary (topical)
DBLINKS     CAS: 97-59-6
            PubChem: 7847189
            ChEBI: 15676
            LigandBox: D00121
            NIKKAJI: J3.978K
ATOM        11
            1   C1y C    21.9677  -15.6281
            2   N1x N    22.4062  -14.3008
            3   C5x C    20.5701  -15.6281
            4   N1b N    22.7921  -16.7623
            5   C5x C    21.2718  -13.4764
            6   N1x N    20.1316  -14.3008
            7   O5x O    19.7516  -16.7623
            8   C5a C    24.1837  -16.7561
            9   O5x O    21.2718  -12.0731
            10  N1a N    25.0022  -17.7505
            11  O5a O    24.7507  -15.4815
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1
///
ENTRY       D00122                      Drug
NAME        Calcifediol (USP/INN);
            Calcifediol monohydrate;
            Calderol (TN);
            Rayaldee (TN)
FORMULA     C27H44O2. H2O
EXACT_MASS  418.3447
MOL_WEIGHT  418.6523
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
            Metabolizing enzyme substrate
             DG02982  CYP24A1 substrate
             DG02981  CYP27B1 substrate
REMARK      ATC code: A11CC06 H05BX05
            Chemical structure group: DG00124
            Product (DG00124): D00122<US>
EFFICACY    Diagnostic aid, Regulator (calcium)
  DISEASE   Secondary hyperparathyroidism [DS:H01669]
COMMENT     Vitamin D analog
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
METABOLISM  Enzyme: CYP27B1 [HSA:1594], CYP24A1 [HSA:1591]
INTERACTION  
DBLINKS     CAS: 63283-36-3
            PubChem: 7847190
            ChEBI: 181423
            LigandBox: D00122
            NIKKAJI: J252.797I
ATOM        30
            1   O0  O    33.0363  -30.2959
            2   C1x C    24.6400  -23.8000
            3   C1x C    24.6400  -25.2000
            4   C2y C    25.8524  -25.9000
            5   C1y C    27.0649  -25.2000
            6   C1z C    27.0649  -23.8000
            7   C1x C    25.8524  -23.1000
            8   C1x C    28.3964  -25.6326
            9   C1x C    29.2193  -24.5000
            10  C1y C    28.3964  -23.3674
            11  C1a C    27.0649  -22.4000
            12  C2b C    25.8524  -27.2998
            13  C2b C    24.6232  -28.0097
            14  C2y C    24.6232  -29.4097
            15  C1x C    23.4276  -30.1000
            16  C1y C    23.4276  -31.5000
            17  C1x C    24.6400  -32.2000
            18  C1x C    25.8356  -31.5097
            19  C2y C    25.8356  -30.1097
            20  C2a C    27.0480  -29.4097
            21  O1a O    22.2321  -32.1904
            22  C1c C    28.8275  -22.0406
            23  C1b C    30.2275  -22.0406
            24  C1a C    28.0135  -20.9200
            25  C1b C    30.9266  -20.8299
            26  C1b C    32.3397  -20.8297
            27  C1d C    33.0265  -19.6399
            28  O1a O    34.4397  -19.6395
            29  C1a C    32.3427  -18.4560
            30  C1a C    33.7432  -20.8806
BOND        31
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    6  11 1 #Up
            12    4  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   19  20 2
            22   16  21 1 #Down
            23   10  22 1
            24   22  23 1
            25   22  24 1 #Down
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 1
            31   27  30 1
///
ENTRY       D00123                      Drug
NAME        Cyanamide (JP18);
            Cyanamide (TN)
FORMULA     CH2N2
EXACT_MASS  42.0218
MOL_WEIGHT  42.04
REMARK      Same as: C01566
            Therapeutic category: 3932
            Product: D00123<JP>
EFFICACY    Antialcohol dependence, Aldehyde dehydrogenase inhibitor
TARGET      ALDH [HSA:217 219 224] [KO:K00128]
INTERACTION  
DBLINKS     CAS: 420-04-2
            PubChem: 7847191
            ChEBI: 16698
            PDB-CCD: CNN
            LigandBox: D00123
            NIKKAJI: J2.584D
ATOM        3
            1   C3b C    22.1200  -16.1700
            2   N1a N    20.9089  -16.8722
            3   N3a N    23.3311  -15.4678
BOND        2
            1     1   2 1
            2     1   3 3
///
ENTRY       D00124                      Drug
NAME        Ephedrine (USP);
            Ephedrine (TN)
FORMULA     C10H15NO
EXACT_MASS  165.1154
MOL_WEIGHT  165.2322
SOURCE      Ephedra sinica [TAX:33152]
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
REMARK      Same as: C01575
            ATC code: C01CA26 R01AA03 R01AB05 R03CA02 S01FB02
            Chemical structure group: DG00227
            Product (DG00227): D01386<JP/US> D04018<US>
EFFICACY    Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Ephedra alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 299-42-3
            PubChem: 7847192
            ChEBI: 15407
            LigandBox: D00124
            NIKKAJI: J9.314I
ATOM        12
            1   C8x C    18.1508  -17.0380
            2   C8x C    18.1508  -18.4401
            3   C8x C    19.3680  -19.1412
            4   C8x C    20.5781  -18.4401
            5   C8y C    20.5781  -17.0380
            6   C8x C    19.3680  -16.3369
            7   C1c C    21.7836  -16.3369
            8   C1c C    22.9945  -17.0308
            9   N1b N    24.2054  -16.3298
            10  C1a C    25.4164  -17.0237
            11  O1a O    21.7791  -14.9348
            12  C1a C    22.9975  -18.4330
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    7  11 1 #Up
            11    5   6 2
            12    8  12 1 #Up
///
ENTRY       D00125                      Drug
NAME        Etoposide (JP18/USP/INN);
            Vepesid (TN)
FORMULA     C29H32O13
EXACT_MASS  588.1843
MOL_WEIGHT  588.5566
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Same as: C01576
            Therapeutic category: 4240
            ATC code: L01CB01
            Chemical structure group: DG00693
            Product (DG00693): D00125<JP/US> D04107<US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Testicular tumors [DS:H00023]
            Small cell lung cancer [DS:H00013]
COMMENT     podophyllotoxin [DR:D05529] derivative
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 33419-42-0
            PubChem: 7847193
            ChEBI: 4911
            PDB-CCD: EVP
            LigandBox: D00125
            NIKKAJI: J3.178J
ATOM        42
            1   C8y C    27.7309  -19.0593
            2   C8y C    27.7309  -20.4607
            3   C8x C    28.9445  -21.1614
            4   C8y C    30.1582  -20.4607
            5   C8y C    30.1582  -19.0593
            6   C8x C    28.9445  -18.3586
            7   C1y C    31.3718  -21.1614
            8   C1y C    32.5854  -20.4607
            9   C1y C    32.5854  -19.0593
            10  C1y C    31.3718  -18.3586
            11  O2x O    26.3980  -18.6263
            12  C1x C    25.5743  -19.7600
            13  O2x O    26.3980  -20.8938
            14  C7x C    33.9182  -20.8938
            15  O7x O    34.7420  -19.7600
            16  C1x C    33.9182  -18.6263
            17  O6a O    34.3454  -22.2089
            18  C8y C    31.3718  -22.5628
            19  C8x C    30.1602  -23.2623
            20  C8y C    30.1602  -24.6637
            21  C8y C    31.3738  -25.3644
            22  C8y C    32.5854  -24.6649
            23  C8x C    32.5854  -23.2635
            24  O2a O    28.9635  -25.3548
            25  O2a O    33.7842  -25.3571
            26  C1a C    34.9737  -24.6704
            27  C1a C    27.7760  -24.6693
            28  O1a O    31.3738  -26.7670
            29  O2a O    31.3718  -16.9572
            30  C1y C    30.1602  -16.2577
            31  C1y C    30.1602  -14.8553
            32  C1y C    28.9465  -14.1546
            33  C1y C    27.7329  -14.8553
            34  C1y C    27.7329  -16.2577
            35  O2x O    28.9466  -16.9584
            36  O2x O    26.5192  -14.1546
            37  C1y C    25.3055  -14.8553
            38  O2x O    25.3055  -16.2577
            39  C1x C    26.5192  -16.9584
            40  O1a O    28.9465  -12.7532
            41  C1a C    24.0716  -14.1427
            42  O1a O    31.3911  -14.1444
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Down
            47   37  41 1 #Up
            48   31  42 1 #Up
///
ENTRY       D00126                      Drug
NAME        Ibuprofen (JP18/USP/INN);
            Advil (TN);
            Motrin (TN)
FORMULA     C13H18O2
EXACT_MASS  206.1307
MOL_WEIGHT  206.2808
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C01588
            Therapeutic category: 1149
            ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
            Product (mixture): D02152<US> D11575<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 15687-27-1
            PubChem: 7847194
            ChEBI: 5855
            LigandBox: D00126
            NIKKAJI: J3.134H
ATOM        15
            1   O6a O    26.6164  -16.3136
            2   C6a C    25.4050  -17.0138
            3   C1c C    24.1928  -16.3148
            4   O6a O    25.4056  -18.4130
            5   C8y C    22.9815  -17.0150
            6   C8x C    21.7750  -16.3132
            7   C8x C    20.5638  -17.0135
            8   C8y C    20.5644  -18.4127
            9   C8x C    21.7765  -19.1116
            10  C8x C    22.9878  -18.4113
            11  C1b C    19.3530  -19.1128
            12  C1c C    18.1408  -18.4139
            13  C1a C    16.9295  -19.1141
            14  C1a C    18.1401  -17.0147
            15  C1a C    24.1920  -14.9103
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
///
ENTRY       D00127                      Drug
NAME        Piroxicam (JP18/USP/INN);
            Feldene (TN)
FORMULA     C15H13N3O4S
EXACT_MASS  331.0627
MOL_WEIGHT  331.3464
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C01608
            Therapeutic category: 1149 2649
            ATC code: M01AC01 M02AA07 S01BC06
            Chemical structure group: DG00752
            Product (DG00752): D00127<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antirheumatic, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
COMMENT     Oxicams
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 36322-90-4
            PubChem: 7847195
            ChEBI: 8249
            LigandBox: D00127
            NIKKAJI: J3.498C
ATOM        23
            1   C8y C    21.6417  -19.0786
            2   C8y C    21.6417  -20.4557
            3   C8y C    22.8309  -18.3776
            4   C8x C    20.4462  -18.3965
            5   S2x S    22.8434  -21.1442
            6   C8x C    20.4462  -21.1504
            7   C8y C    24.0327  -19.0724
            8   O1a O    22.8247  -17.0194
            9   C8x C    19.2695  -19.0786
            10  N4y N    23.9752  -20.4619
            11  O3c O    21.2912  -22.1144
            12  O3c O    24.2329  -22.0643
            13  C8x C    19.2695  -20.4557
            14  C5a C    25.2092  -18.3840
            15  C1a C    25.2218  -21.1378
            16  O5a O    25.2031  -17.0257
            17  N1b N    26.3932  -19.0594
            18  C8y C    27.5703  -18.3716
            19  N5x N    28.7479  -19.0436
            20  C8x C    29.9249  -18.3558
            21  C8x C    29.9178  -16.9927
            22  C8x C    28.7338  -16.3171
            23  C8x C    27.5569  -17.0049
BOND        25
            1     3   8 1
            2     4   9 2
            3     5  10 1
            4     5  11 2
            5     5  12 2
            6     6  13 2
            7     7  14 1
            8    10  15 1
            9    14  16 2
            10    7  10 1
            11    9  13 1
            12   14  17 1
            13    1   2 2
            14   17  18 1
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    3   7 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
///
ENTRY       D00128                      Drug
NAME        Bacitracin (JP18/USP/INN);
            Baciim (TN);
            Bacitracin (TN)
COMPONENT   Bacitracin A [CPD:C15482]
SOURCE      Bacillus licheniformis [TAX:1402]
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      Same as: C01667
            ATC code: D06AX05 J01XX10 R02AB04
            Chemical structure group: DG00400
            Product (DG00400): D00128<US>
            Product (mixture): D04755<JP>
EFFICACY    Antibacterial, Cell membrane function inhibitor
  DISEASE   Staphylococcal infection [DS:H01175]
COMMENT     Natural product
            Polypeptide
            Bacitracin A [CPD:C15482] is the major component of Bacitracin.
TARGET      undecaprenyl-diphosphate phosphatase [KO:K06153 K19302]
INTERACTION  
DBLINKS     CAS: 1405-87-4
            PubChem: 7847196
            ChEBI: 28669
            NIKKAJI: J5.143H
///
ENTRY       D00129                      Drug
NAME        Calcitriol (JAN/USP/INN);
            Rocaltrol (TN)
FORMULA     C27H44O3
EXACT_MASS  416.329
MOL_WEIGHT  416.6365
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Same as: C01673
            Therapeutic category: 3112
            ATC code: A11CC04 D05AX03
            Product: D00129<JP/US>
EFFICACY    Osteoporosis agent, Vitamin D receptor agonist
  DISEASE   Hypoparathyroidism [DS:H01862]
            Plaque psoriasis [DS:H01656]
COMMENT     Vitamine D3 analogue
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 32222-06-3
            PubChem: 7847197
            ChEBI: 17823
            PDB-CCD: VDX
            LigandBox: D00129
            NIKKAJI: J17.427K
ATOM        30
            1   C1x C    21.2800  -22.4000
            2   C1x C    21.2800  -23.8000
            3   C2y C    22.4924  -24.5000
            4   C1y C    23.7049  -23.8000
            5   C1z C    23.7049  -22.4000
            6   C1x C    22.4924  -21.7000
            7   C1x C    25.0364  -24.2326
            8   C1x C    25.8593  -23.1000
            9   C1y C    25.0364  -21.9674
            10  C1a C    23.7049  -21.0000
            11  C2b C    22.4924  -25.8998
            12  C2b C    21.2632  -26.6097
            13  C2y C    21.2632  -28.0097
            14  C1x C    20.0676  -28.7000
            15  C1y C    20.0676  -30.1000
            16  C1x C    21.2800  -30.8000
            17  C1y C    22.4756  -30.1097
            18  C2y C    22.4756  -28.7097
            19  C2a C    23.6880  -28.0097
            20  O1a O    23.6797  -30.8048
            21  O1a O    18.8721  -30.7904
            22  C1c C    25.4675  -20.6406
            23  C1b C    26.8675  -20.6406
            24  C1a C    24.6535  -19.5200
            25  C1b C    27.5666  -19.4299
            26  C1b C    28.9797  -19.4297
            27  C1d C    29.6665  -18.2399
            28  O1a O    31.0797  -18.2395
            29  C1a C    28.9827  -17.0560
            30  C1a C    30.3832  -19.4806
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   17  20 1 #Up
            23   15  21 1 #Down
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
///
ENTRY       D00130                      Drug
NAME        Diflunisal (JAN/USP/INN);
            Dolobid (TN)
FORMULA     C13H8F2O3
EXACT_MASS  250.0442
MOL_WEIGHT  250.1976
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C01691
            ATC code: N02BA11
            Product: D00130<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 22494-42-4
            PubChem: 7847198
            ChEBI: 39669
            PDB-CCD: 1FL
            LigandBox: D00130
            NIKKAJI: J3.155K
ATOM        18
            1   C8x C    19.1273  -17.5397
            2   C8y C    19.1273  -18.9391
            3   C8x C    20.3392  -19.6388
            4   C8y C    21.5511  -18.9391
            5   C8y C    21.5511  -17.5397
            6   C8x C    20.3392  -16.8400
            7   C8y C    22.7645  -16.8392
            8   C8x C    23.9778  -17.5397
            9   C8x C    25.1897  -16.8400
            10  C8y C    25.1897  -15.4406
            11  C8y C    23.9764  -14.7401
            12  C8x C    22.7645  -15.4398
            13  C6a C    23.9764  -13.3437
            14  O6a O    25.1925  -12.6415
            15  O6a O    22.7682  -12.6460
            16  O1a O    26.4044  -14.7392
            17  X   F    17.9154  -19.6388
            18  X   F    22.7680  -19.6416
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 1
            18    2  17 1
            19    4  18 1
///
ENTRY       D00131                      Drug
NAME        Disulfiram (JP18/USP/INN);
            Antabuse (TN)
FORMULA     C10H20N2S4
EXACT_MASS  296.0509
MOL_WEIGHT  296.5392
CLASS       Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02884  CYP2E1 inhibitor
REMARK      Same as: C01692
            Therapeutic category: 3939
            ATC code: N07BB01 P03AA04
            Product: D00131<JP/US>
EFFICACY    Antialcohol dependence, Aldehyde dehydrogenase inhibitor
  DISEASE   Management of selected chronic alcohol patients [DS:H01611]
TARGET      ALDH [HSA:217 219 224] [KO:K00128]
INTERACTION CYP inhibition: CYP2E1 [HSA:1571], CYP1A2 [HSA:1544]
DBLINKS     CAS: 97-77-8
            PubChem: 7847199
            ChEBI: 4659
            LigandBox: D00131
            NIKKAJI: J3.980B
ATOM        16
            1   N1c N    18.9962  -16.1700
            2   C2c C    20.2135  -16.8721
            3   C1b C    17.7852  -16.8721
            4   C1b C    18.9962  -14.7723
            5   S3a S    21.4244  -16.1700
            6   S0  S    20.2135  -18.2762
            7   C1a C    16.5743  -16.1700
            8   C1a C    17.7852  -14.0703
            9   S3a S    22.8221  -16.1636
            10  C2c C    24.0265  -16.8656
            11  N1c N    25.2438  -16.1700
            12  S0  S    24.0200  -18.2633
            13  C1b C    26.4548  -16.8721
            14  C1b C    25.2438  -14.7659
            15  C1a C    27.6657  -16.1764
            16  C1a C    26.4611  -14.0703
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
///
ENTRY       D00132                      Drug
NAME        Ketoprofen (JP18/USP/INN);
            Orudis (TN)
FORMULA     C16H14O3
EXACT_MASS  254.0943
MOL_WEIGHT  254.2806
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Transporter inhibitor
             DG02883  SLC22A7 inhibitor
REMARK      Same as: C01716
            Therapeutic category: 1149 2649
            ATC code: M01AE03 M02AA10
            Chemical structure group: DG00753
            Product (DG00753): D00132<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION Transporter inhibition: SLC22A7 [HSA:10864]
DBLINKS     CAS: 22071-15-4
            PubChem: 7847200
            ChEBI: 6128
            LigandBox: D00132
            NIKKAJI: J3.468A
ATOM        19
            1   C8x C     6.4400  -15.7500
            2   C8x C     6.4400  -17.1500
            3   C8x C     7.6524  -17.8500
            4   C8x C     8.8649  -17.1500
            5   C8y C     8.8649  -15.7500
            6   C8x C     7.6524  -15.0500
            7   C8x C    11.2897  -17.1500
            8   C8y C    11.2897  -15.7500
            9   C5a C    10.0773  -15.0500
            10  C8x C    12.5022  -17.8500
            11  C8x C    13.7146  -17.1500
            12  C8y C    13.7146  -15.7500
            13  C8x C    12.5022  -15.0500
            14  O5a O    10.0773  -13.6500
            15  C1c C    14.9311  -15.0477
            16  C6a C    16.1286  -15.7392
            17  C1a C    14.9311  -13.6502
            18  O6a O    17.3149  -15.0543
            19  O6a O    16.1287  -17.1497
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
///
ENTRY       D00133                      Drug
NAME        Resorcinol (USP);
            Resorcin (JAN);
            Resorcin (TN)
FORMULA     C6H6O2
EXACT_MASS  110.0368
MOL_WEIGHT  110.1106
REMARK      Same as: C01751
            Therapeutic category: 2619
            ATC code: D10AX02 S01AX06
            Chemical structure group: DG00438
            Product (DG00438): D00133<JP>
EFFICACY    Anti-acne, Disinfectant (topical), Keratolytic
DBLINKS     CAS: 108-46-3
            PubChem: 7847201
            ChEBI: 27810
            PDB-CCD: RCO
            LigandBox: D00133
            NIKKAJI: J2.863K
ATOM        8
            1   C8x C    25.3451  -20.8189
            2   C8y C    25.3451  -22.2266
            3   C8y C    24.1229  -20.1213
            4   C8x C    24.1229  -22.9370
            5   O1a O    26.5481  -22.9177
            6   C8x C    22.9198  -20.8189
            7   O1a O    24.1164  -18.7329
            8   C8x C    22.9198  -22.2266
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       D00134                      Drug
NAME        Albendazole (JAN/USP/INN);
            Albenza (TN)
FORMULA     C12H15N3O2S
EXACT_MASS  265.0885
MOL_WEIGHT  265.3314
REMARK      Same as: C01779
            Therapeutic category: 6429
            ATC code: P02CA03
            Chemical structure group: DG01022
            Product (DG01022): D00134<JP/US>
EFFICACY    Anthelmintic
  DISEASE   Neurocysticercosis [DS:H01047]
            Hydatid disease [DS:H01153]
COMMENT     Benzimidazole derivative
            Inhibiton of microtubule-organizing
TARGET      fumarate reductase
INTERACTION  
DBLINKS     CAS: 54965-21-8
            PubChem: 7847202
            ChEBI: 16664
            LigandBox: D00134
            NIKKAJI: J11.391C
ATOM        18
            1   C8x C    21.9100  -15.5400
            2   C8y C    21.9100  -16.9400
            3   C8x C    23.1700  -17.6400
            4   C8y C    24.3600  -16.9400
            5   C8y C    24.3600  -15.5400
            6   C8x C    23.1700  -14.8400
            7   N5x N    25.6900  -17.3600
            8   C8y C    26.5300  -16.2400
            9   N4x N    25.6900  -15.0500
            10  S2a S    20.7200  -17.6400
            11  C1b C    19.5300  -16.9400
            12  C1b C    18.2700  -17.6400
            13  C1a C    17.0800  -16.9400
            14  N1b N    27.9300  -16.2400
            15  C7a C    28.6300  -17.4300
            16  O7a O    30.0300  -17.4300
            17  C1a C    30.7300  -18.6200
            18  O6a O    27.9300  -18.6200
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 2
///
ENTRY       D00135                      Drug
NAME        Capreomycin sulfate (JAN/USP);
            Capastat sulfate (TN)
FORMULA     C25H43N14O7R. 2H2SO4
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      ATC code: J04AB30
            Chemical structure group: DG00641
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Mixture of sulfate salt of Capreomycin IA and Capreomycin IB
            Capreomycin IA (R = -OH)
            Capreomycin IB (R = -H)
TARGET      50S ribosomal subunit
            30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1405-37-4
            PubChem: 7847203
            ChEBI: 3372
            NIKKAJI: J310.927E
ATOM        57
            1   S4a S    12.7522  -15.7504
            2   O1d O    12.7451  -14.3513
            3   O1d O    12.7451  -17.1495
            4   O1d O    14.1514  -15.7504
            5   O1d O    11.3531  -15.7435
            6   C1y C    21.8642  -11.1112
            7   N1x N    23.0604  -10.4205
            8   C5x C    24.2568  -11.1112
            9   C1y C    25.4532  -10.4205
            10  N1x N    26.6495  -11.1112
            11  C5x C    27.8458  -10.4205
            12  C1y C    29.0422  -11.1112
            13  N1a N    30.2385  -10.4205
            14  C1b C    20.6678  -10.4205
            15  N1b N    19.4714  -11.1112
            16  C5x C    21.8642  -12.4925
            17  N1x N    23.0498  -13.1770
            18  C2y C    23.0500  -14.5645
            19  O5x O    20.6572  -13.1894
            20  O5x O    24.2568  -12.4926
            21  C1b C    25.4532   -9.0391
            22  O5x O    27.8458   -9.0392
            23  R   R    24.2482   -8.3433
            24  C1x C    29.0422  -12.4926
            25  N1x N    27.8459  -13.1833
            26  C5x C    27.8459  -14.5647
            27  C1y C    26.6595  -15.2497
            28  O5x O    29.0522  -15.2612
            29  N1x N    25.4848  -14.5714
            30  C5x C    24.3108  -15.2492
            31  O5x O    24.2589  -16.6369
            32  C1y C    26.6594  -16.9129
            33  N1x N    25.4822  -17.5926
            34  C1y C    25.4823  -18.9741
            35  N2x N    26.6787  -19.6647
            36  C2x C    27.8558  -18.9849
            37  C1x C    27.8557  -17.6035
            38  N1a N    24.3028  -19.6555
            39  C2b C    21.8674  -15.2682
            40  N1b N    20.6619  -14.5931
            41  C5a C    19.4634  -15.3065
            42  N1a N    18.2532  -14.6289
            43  O5a O    19.4820  -16.7105
            44  C5a C    18.2587  -10.4110
            45  C1b C    17.0467  -11.1108
            46  C1c C    15.8675  -10.4300
            47  C1b C    14.6721  -11.1204
            48  C1b C    13.4847  -10.4349
            49  O5a O    18.2589   -9.0300
            50  N1a N    15.8675   -9.0302
            51  C1b C    12.2935  -11.1229
            52  N1a N    11.1040  -10.4362
            53  S4a S    12.7522  -15.7504
            54  O1d O    12.7451  -14.3513
            55  O1d O    12.7451  -17.1495
            56  O1d O    14.1514  -15.7504
            57  O1d O    11.3531  -15.7435
BOND        56
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1 #Up
            8    14  15 1
            9     6  14 1 #Up
            10    6  16 1
            11   16  17 1
            12   17  18 1
            13   16  19 2
            14    8  20 2
            15    9  21 1 #Up
            16   11  22 2
            17   21  23 1
            18   12  24 1
            19   24  25 1
            20   25  26 1
            21   26  27 1
            22   26  28 2
            23   27  29 1
            24   29  30 1
            25   30  18 1
            26   30  31 2
            27   27  32 1
            28   32  33 1
            29   33  34 1
            30   34  35 1
            31   35  36 2
            32   36  37 1
            33   32  37 1
            34   34  38 1
            35   18  39 2
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   41  43 2
            40   15  44 1
            41   44  45 1
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   44  49 2
            46   46  50 1 #Up
            47   48  51 1
            48   51  52 1
            49    1   2 2
            50    1   3 2
            51    1   4 1
            52    1   5 1
            53   53  54 2
            54   53  55 2
            55   53  56 1
            56   53  57 1
BRACKET     1    10.2200  -17.6400   10.2200  -13.7900
            1    15.4000  -13.7900   15.4000  -17.6400
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   55  56  57  58  59
///
ENTRY       D00136                      Drug
NAME        Haloperidol (JP18/USP/INN);
            Haldol (TN)
FORMULA     C21H23ClFNO2
EXACT_MASS  375.1401
MOL_WEIGHT  375.8642
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C01814
            Therapeutic category: 1179
            ATC code: N05AD01
            Chemical structure group: DG00885
            Product (DG00885): D00136<JP/US> D01898<JP/US> D08035<US>
EFFICACY    Antipsychotic, Antidyskinetic, Neuroleptic, Dopamine D2 receptor antagonist
  DISEASE   Tourette’s disorder [DS:H00862]
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 52-86-8
            PubChem: 7847204
            ChEBI: 5613
            PDB-CCD: GMJ
            LigandBox: D00136
            NIKKAJI: J1.365J J31.369F
ATOM        26
            1   C1b C    19.7303  -17.5616
            2   C1b C    20.9898  -16.8619
            3   C1b C    22.2494  -17.5616
            4   N1y N    23.4389  -16.8619
            5   C1x C    23.4389  -15.4624
            6   C1x C    24.6285  -17.5616
            7   C1x C    24.6285  -14.7626
            8   C1x C    25.8181  -16.8619
            9   C1z C    25.8181  -15.4624
            10  C8y C    27.0076  -14.7626
            11  C8x C    27.0076  -13.4331
            12  C8x C    28.2672  -15.4624
            13  C8x C    28.2672  -12.7334
            14  C8x C    29.4567  -14.7626
            15  C8y C    29.4567  -13.4331
            16  X   Cl   30.6463  -12.7334
            17  C5a C    18.5407  -16.8619
            18  C8y C    17.3512  -17.5616
            19  O5a O    18.5407  -15.3924
            20  C8x C    17.3512  -18.9611
            21  C8x C    16.0916  -19.6608
            22  C8y C    14.8321  -18.9611
            23  C8x C    14.8321  -17.5616
            24  C8x C    16.0916  -16.8619
            25  X   F    13.6425  -19.6608
            26  O1a O    27.0305  -16.1624
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
///
ENTRY       D00137                      Drug
NAME        Isopropyl alcohol (USP);
            Isopropanol (JP18);
            Isopro (TN)
FORMULA     C3H8O
EXACT_MASS  60.0575
MOL_WEIGHT  60.095
REMARK      Same as: C01845
            Therapeutic category: 2615
            ATC code: D08AX05
            Product: D00137<JP>
            Product (mixture): D04470<JP> D04723<JP> D04732<JP> D10301<JP>
EFFICACY    Disinfectant (topical), Pharmaceutic aid (solvent)
COMMENT     Component of Iodine tincture [DR:D04723], Isopropanol - methylated alcohol [DR:D04732]
DBLINKS     CAS: 67-63-0
            PubChem: 7847205
            ChEBI: 17824
            PDB-CCD: IPA
            LigandBox: D00137
            NIKKAJI: J1.411G
ATOM        4
            1   C1c C    32.0604  -17.5003
            2   C1a C    30.8486  -18.2029
            3   C1a C    32.0604  -16.1016
            4   O1a O    33.2721  -18.2029
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       D00138                      Drug
NAME        Scopolamine (INN);
            Transderm scop (TN)
FORMULA     C17H21NO4
EXACT_MASS  303.1471
MOL_WEIGHT  303.3529
SOURCE      Atropa belladonna [TAX:33113]
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01762  Antiemetic
REMARK      Same as: C01851
            ATC code: A04AD01 N05CM05 S01FA02
            Chemical structure group: DG00065
            Product (DG00065): D00138<US> D02071<JP>
EFFICACY    Antiemetic, Mydriatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 51-34-3
            PubChem: 7847206
            ChEBI: 16794 182414
            LigandBox: D00138
            NIKKAJI: J47.151H
ATOM        22
            1   C1y C    27.2691  -18.1297
            2   C1y C    27.5838  -16.9522
            3   C1y C    28.4522  -17.8207
            4   O2x O    26.2433  -16.7249
            5   C1y C    28.7612  -16.6375
            6   N1y N    27.5314  -15.3494
            7   C1x C    30.3057  -17.8264
            8   C1x C    30.0493  -16.6433
            9   C1a C    27.4790  -13.9915
            10  C1y C    31.3199  -18.3685
            11  O7a O    32.3631  -19.2836
            12  C7a C    33.7631  -19.2836
            13  O6a O    34.4427  -20.4609
            14  C1c C    34.4721  -18.0566
            15  C8y C    35.8400  -18.0572
            16  C8x C    36.5407  -19.2720
            17  C8x C    37.9407  -19.2726
            18  C8x C    38.6412  -18.0604
            19  C8x C    37.9405  -16.8456
            20  C8x C    36.5405  -16.8451
            21  C1b C    33.7664  -16.8327
            22  O1a O    34.4744  -15.6081
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1 #Down
            11    2   4 1
            12    5   6 1
            13    8  10 1
            14   11  12 1
            15   12  13 2
            16   12  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   14  21 1 #Down
            25   21  22 1
///
ENTRY       D00139                      Drug
NAME        Methoxsalen (JP18/USP);
            Oxsoralen (TN);
            UVADEX (TN)
FORMULA     C12H8O4
EXACT_MASS  216.0423
MOL_WEIGHT  216.1895
CLASS       Metabolizing enzyme inhibitor
             DG01525  CYP2A6 inhibitor
REMARK      Same as: C01864
            Therapeutic category: 2699
            ATC code: D05AD02 D05BA02
            Product: D00139<JP/US>
EFFICACY    Antivitiligo, Pigmentation agent
  DISEASE   Psoriasis [DS:H01656]
COMMENT     Psoralen derivative
INTERACTION CYP inhibition: CYP2A6 [HSA:1548]
DBLINKS     CAS: 298-81-7
            PubChem: 7847207
            ChEBI: 18358
            PDB-CCD: 8MO
            LigandBox: D00139
            NIKKAJI: J2.983A
ATOM        16
            1   C8y C    21.0700  -25.2700
            2   C8x C    21.0700  -26.6700
            3   C8x C    22.2824  -27.3700
            4   C8y C    23.4949  -26.6700
            5   C8y C    23.4949  -25.2700
            6   O7x O    22.2824  -24.5700
            7   C8x C    24.7073  -27.3700
            8   C8y C    25.9197  -26.6700
            9   C8y C    25.9197  -25.2700
            10  C8y C    24.7073  -24.5700
            11  C8x C    27.2512  -27.1026
            12  C8x C    28.0741  -25.9700
            13  O2x O    27.2512  -24.8374
            14  O6a O    19.8576  -24.5700
            15  O2a O    24.7073  -23.1700
            16  C1a C    25.9218  -22.4688
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    1  14 2
            17   10  15 1
            18   15  16 1
///
ENTRY       D00140                      Drug
NAME        Erythromycin (JP18/USP/INN);
            Akne-mycin (TN);
            Eryc (TN);
            Erygel (TN);
            Pce (TN);
            Staticin (TN);
            T-stat (TN)
FORMULA     C37H67NO13
EXACT_MASS  733.4612
MOL_WEIGHT  733.9268
SEQUENCE    0 Pyk  1 Mtk  2 Mtn  3 Mte  4 Mtk  5 Mtk  6 Mtn
  TYPE      PK
SOURCE      Saccharopolyspora erythraea [TAX:1836]
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C01912
            Therapeutic category: 6141
            ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
            Product (mixture): D11646<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Acne vulgaris [DS:H01445]
            Listeriosis [DS:H00332]
            Pertussis [DS:H00319]
            Diphtheria [DS:H00343]
            Amebiasis [DS:H00360]
            Syphilis [DS:H00354]
            Legionnaires' disease [DS:H00311]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 114-07-8
            PubChem: 7847208
            ChEBI: 42355
            PDB-CCD: ERY
            LigandBox: D00140
            NIKKAJI: J2.892D
ATOM        51
            1   C1y C    29.5344  -13.7288
            2   C1z C    29.5344  -12.3594
            3   C1y C    28.3449  -14.4078
            4   O2a O    31.5246  -14.4484
            5   C1x C    28.3449  -11.6747
            6   O1a O    30.5672  -11.3672
            7   C1a C    30.8225  -12.7945
            8   C1y C    28.3449  -15.7772
            9   C1a C    27.3697  -13.3814
            10  C1y C    33.1096  -13.7303
            11  C1y C    28.3449  -10.2995
            12  O2a O    29.0876  -17.1408
            13  C1y C    27.1669  -16.4620
            14  C1y C    34.2830  -14.4247
            15  O2x O    33.1216  -12.3614
            16  C5x C    27.1669   -9.6205
            17  C1a C    29.5344   -9.6205
            18  C1y C    30.6105  -17.5606
            19  C7x C    25.9774  -15.7772
            20  C1a C    27.1669  -17.8312
            21  C1y C    35.4739  -13.7601
            22  O1a O    34.2739  -15.7986
            23  C1y C    34.3175  -11.6941
            24  C1y C    25.9774  -10.2995
            25  O5x O    27.1669   -8.2511
            26  C1x C    30.6105  -18.9243
            27  O2x O    31.8001  -16.8760
            28  O7x O    25.9774  -14.4078
            29  O6a O    24.9155  -16.7288
            30  C1x C    35.4884  -12.3963
            31  N1c N    36.6522  -14.4516
            32  C1a C    34.3373  -10.3274
            33  C1y C    25.9774  -11.6747
            34  C1a C    24.7937   -9.6205
            35  C1z C    31.8001  -19.6148
            36  C1y C    32.9779  -17.5606
            37  C1y C    24.7937  -13.7288
            38  C1z C    24.7937  -12.3594
            39  O1a O    27.1669  -12.3594
            40  C1y C    32.9779  -18.9243
            41  O2a O    31.8001  -20.9437
            42  C1a C    33.2507  -20.6013
            43  C1a C    34.1675  -16.8818
            44  C1b C    23.6099  -14.4078
            45  C1a C    23.5404  -12.9279
            46  O1a O    23.5404  -11.6690
            47  O1a O    34.1675  -19.6148
            48  C1a C    32.9026  -21.9069
            49  C1a C    23.5747  -15.5334
            50  C1a C    37.9042  -13.7409
            51  C1a C    36.7130  -15.8195
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
///
ENTRY       D00141                      Drug
NAME        Indomethacin (USP);
            Indometacin (JP18/INN);
            Aconip (TN);
            Indocin (TN)
FORMULA     C19H16ClNO4
EXACT_MASS  357.0768
MOL_WEIGHT  357.7876
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      Same as: C01926
            Therapeutic category: 1145 2649
            ATC code: C01EB03 M01AB01 M02AA23 S01BC01
            Chemical structure group: DG00241
            Product (DG00241): D00141<JP/US> D01565<JP> D02110<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Ankylosing spondylitis [DS:H01674]
            Acute gouty arthritis [DS:H01532]
COMMENT     Indole acetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 53-86-1
            PubChem: 7847209
            ChEBI: 49662
            PDB-CCD: IMN
            LigandBox: D00141
            NIKKAJI: J1.368D
ATOM        25
            1   C8y C    23.8648  -19.0768
            2   C8y C    23.8564  -20.5490
            3   C1a C    25.1409  -21.2966
            4   C6a C    26.4256  -19.0915
            5   C1b C    25.1494  -18.3439
            6   C8y C    21.5264  -20.4363
            7   C8y C    21.5264  -19.0827
            8   N4y N    22.7025  -21.1172
            9   C8x C    20.3428  -21.1031
            10  C8x C    20.3428  -18.3946
            11  C5a C    22.7118  -22.4351
            12  C8x C    19.1807  -20.4363
            13  C8y C    19.1807  -19.0827
            14  C8y C    21.9087  -22.9293
            15  O2a O    18.0197  -18.4158
            16  C8x C    20.7461  -22.2186
            17  C8x C    21.8611  -24.2805
            18  C1a C    16.8577  -19.0968
            19  C8x C    19.5535  -22.8588
            20  C8x C    20.6841  -24.9202
            21  C8y C    19.5286  -24.2071
            22  X   Cl   18.3219  -24.7917
            23  O6a O    27.7101  -18.3588
            24  O6a O    26.4256  -20.5638
            25  O5a O    23.9557  -23.1242
BOND        27
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   13  15 1
            13   14  16 2
            14   14  17 1
            15   15  18 1
            16   16  19 1
            17   17  20 2
            18   19  21 2
            19   21  22 1
            20   12  13 1
            21   20  21 1
            22    4   5 1
            23    4  23 1
            24    5   1 1
            25    4  24 2
            26    1   2 2
            27   11  25 2
///
ENTRY       D00142                      Drug
NAME        Methotrexate (JP18/USP/INN);
            Otrexup (TN);
            Xatmep (TN)
FORMULA     C20H22N8O5
EXACT_MASS  454.1713
MOL_WEIGHT  454.4393
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Same as: C01937
            Therapeutic category: 3999 4222
            ATC code: L01BA01 L04AX03
            Chemical structure group: DG00681
            Product (DG00681): D00142<JP/US> D02115<US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Juvenile idiopathic arthritis [DS:H01672]
            Psoriasis [DS:H01656]
            Lymphoblastic leukemia [DS:H00001 H00002]
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 59-05-2
            PubChem: 7847210
            ChEBI: 44185
            PDB-CCD: MT1 MTX
            LigandBox: D00142
            NIKKAJI: J2.334E
ATOM        33
            1   C8y C     8.3300  -28.0700
            2   N5x N     8.3300  -29.4700
            3   C8y C     9.5424  -30.1700
            4   C8y C    10.7549  -29.4700
            5   C8y C    10.7549  -28.0700
            6   N5x N     9.5424  -27.3700
            7   N5x N    11.9673  -30.1700
            8   C8y C    13.1797  -29.4700
            9   C8x C    13.1797  -28.0700
            10  N5x N    11.9673  -27.3700
            11  N1a N     7.1176  -27.3700
            12  N1a N     9.5424  -31.5698
            13  C1b C    14.3773  -30.1615
            14  N1c N    15.5656  -29.4755
            15  C8y C    16.7564  -30.1631
            16  C1a C    15.5657  -28.0702
            17  C8x C    16.7564  -31.5698
            18  C8x C    17.9688  -32.2698
            19  C8y C    19.1812  -31.5698
            20  C8x C    19.1812  -30.1632
            21  C8x C    17.9688  -29.4631
            22  C5a C    20.3928  -32.2693
            23  N1b N    21.5877  -31.5793
            24  O5a O    20.3929  -33.6698
            25  C1c C    22.7754  -32.2649
            26  C1b C    23.9665  -31.5770
            27  C1b C    25.1560  -32.2638
            28  C6a C    26.3461  -31.5765
            29  O6a O    27.5362  -32.2635
            30  C6a C    22.7755  -33.6698
            31  O6a O    23.9689  -34.3588
            32  O6a O    21.5440  -34.3811
            33  O6a O    26.3462  -30.1702
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2
///
ENTRY       D00143                      Drug
NAME        Pregnenolone (JAN/INN)
FORMULA     C21H32O2
EXACT_MASS  316.2402
MOL_WEIGHT  316.4776
REMARK      Same as: C01953
            Chemical structure group: DG01792
EFFICACY    Prohormone
COMMENT     progesterone congener
DBLINKS     CAS: 145-13-1
            PubChem: 7847211
            ChEBI: 16581
            PDB-CCD: PLO
            LigandBox: D00143
            NIKKAJI: J11.381F
ATOM        23
            1   C1y C    18.6023  -16.9388
            2   C1y C    19.7754  -17.6171
            3   C1z C    17.4413  -17.6231
            4   C1x C    18.5900  -15.5825
            5   C1y C    20.9545  -16.9266
            6   C1x C    19.7876  -18.9735
            7   C2y C    17.4413  -18.9672
            8   C1x C    16.2744  -16.9632
            9   C1x C    19.7692  -14.8920
            10  C1z C    20.9608  -15.5703
            11  C1x C    23.3128  -16.9388
            12  C2x C    18.6144  -19.6456
            13  C1x C    16.2744  -19.6456
            14  C1x C    15.1196  -17.6231
            15  C1y C    22.1399  -14.8860
            16  C1x C    23.3190  -15.5763
            17  C1y C    15.1196  -18.9672
            18  C5a C    22.1399  -13.5174
            19  O1a O    13.9710  -19.6272
            20  C1a C    20.9913  -12.7105
            21  O5a O    23.2947  -12.7105
            22  C1a C    17.4413  -16.2205
            23  C1a C    20.9608  -14.1678
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1 #Up
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2
            21    7  12 2
            22    9  10 1
            23   14  17 1
            24   15  16 1
            25    3  22 1 #Up
            26   10  23 1 #Up
///
ENTRY       D00144                      Drug
NAME        Pyrazinamide (JP18/USP/INN);
            Pyrazinamide (TN)
  ABBR      PZA
FORMULA     C5H5N3O
EXACT_MASS  123.0433
MOL_WEIGHT  123.1127
CLASS       Antibacterial
             DG01966  Antitubercular
              DG02009  Pyrazinamide derivative
REMARK      Same as: C01956
            Therapeutic category: 6223
            ATC code: J04AK01
            Product: D00144<JP/US>
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Pyrazinamide derivative
            Active form of prodrug: Pyrazinoic acid (POA) [CPD:C19915]
INTERACTION  
DBLINKS     CAS: 98-96-4
            PubChem: 7847212
            ChEBI: 45285
            PDB-CCD: PZA
            LigandBox: D00144
            NIKKAJI: J3.990J
ATOM        9
            1   C8y C    16.5851  -14.5401
            2   C8x C    16.5851  -15.9475
            3   N5x N    15.3632  -13.8427
            4   C5a C    17.7880  -13.8427
            5   N5x N    15.3632  -16.6577
            6   C8x C    14.1604  -14.5401
            7   N1a N    18.9971  -14.5336
            8   O5a O    17.7880  -12.5880
            9   C8x C    14.1604  -15.9475
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       D00145                      Drug
NAME        Trimethoprim (JAN/USP/INN);
            Proloprim (TN);
            Trimpex (TN)
FORMULA     C14H18N4O3
EXACT_MASS  290.1379
MOL_WEIGHT  290.3177
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      Same as: C01965
            ATC code: J01EA01
            Chemical structure group: DG00595
            Product (DG00595): D00145<US>
            Product (mixture): D00285<JP/US> D11086<US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
  DISEASE   Uncomplicated urinary tract infections [DS:H01176]
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 738-70-5
            PubChem: 7847213
            ChEBI: 45924
            PDB-CCD: TOP TRR
            LigandBox: D00145
            NIKKAJI: J9.454D
ATOM        21
            1   C8y C    15.9128  -15.6038
            2   C1b C    17.1236  -16.2959
            3   C8x C    14.6954  -16.3150
            4   C8x C    15.9128  -14.1943
            5   C8y C    18.3218  -15.5974
            6   C8y C    13.4846  -15.6038
            7   C8y C    14.6954  -13.4961
            8   C8y C    19.5327  -16.3085
            9   C8x C    18.3218  -14.1880
            10  C8y C    13.4846  -14.1943
            11  O2a O    12.2737  -16.2959
            12  O2a O    14.6891  -12.1057
            13  N5x N    20.7563  -15.5974
            14  N1a N    19.5262  -17.6988
            15  N5x N    19.5327  -13.4896
            16  O2a O    12.2800  -13.5661
            17  C1a C    11.0757  -15.5909
            18  C1a C    15.8936  -11.4010
            19  C8y C    20.7563  -14.1880
            20  C1a C    12.2800  -12.1057
            21  N1a N    21.9609  -13.4833
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   19  21 1
            21    7  10 2
            22   15  19 1
///
ENTRY       D00146                      Drug
NAME        Corticotropin (USP/INN);
            ACTH (TN);
            Acthar (TN)
SEQUENCE    Ser Tyr Ser Met Glu His Phe Arg Trp Gly Lys Pro Val Gly Lys Lys
            Arg Arg Pro Val Lys Val Tyr Pro Asn Gly Ala Glu Asp Glu Ser Ala
            Glu Ala Phe Pro Leu Glu Phe
  TYPE      Peptide
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      Same as: C02017
            ATC code: H01AA01
            Chemical structure group: DG00492
            Product (DG00492): D00146<US>
EFFICACY    Diagnostic (adrenocortical insufficiency), Melanocortin 2 receptor agonist
  DISEASE   Multiple sclerosis [DS:H01490]
            Psoriatic arthritis [DS:H01656]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Ankylosing spondylitis [DS:H01674]
            Systemic lupus erythematosus [DS:H00080]
            Systemic dermatomyositis, polymyositis [DS:H01604]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Optic neuritis [DS:H01717]
            Nephrotic syndrome [DS:H01657]
COMMENT     Glucocorticoid
            Adrenocorticotropic hormone (ACTH)
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 9002-60-2
            PubChem: 7847214
            ChEBI: 3892
            NIKKAJI: J388.225J
///
ENTRY       D00147                      Drug
NAME        Hyoscyamine (USP)
FORMULA     C17H23NO3
EXACT_MASS  289.1678
MOL_WEIGHT  289.3694
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C02046
            ATC code: A03BA03
            Chemical structure group: DG00053
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 101-31-5
            PubChem: 7847215
            ChEBI: 17486
            PDB-CCD: HYO
            LigandBox: D00147
            NIKKAJI: J9.268A
ATOM        21
            1   C1x C    20.1138  -19.1608
            2   C1x C    20.4419  -17.9891
            3   C1y C    21.2855  -18.8796
            4   C1y C    21.6136  -17.7079
            5   N1y N    20.3482  -16.3956
            6   C1x C    23.1602  -18.8796
            7   C1x C    22.8790  -17.7079
            8   C1y C    24.1913  -19.4420
            9   O7a O    25.2693  -20.3325
            10  C7a C    26.4879  -20.3325
            11  C1c C    27.0972  -19.2545
            12  O6a O    27.0972  -21.4573
            13  C8y C    28.3158  -19.2545
            14  C1b C    26.4879  -18.2234
            15  O1a O    27.0972  -17.1455
            16  C8x C    29.0220  -20.4782
            17  C8x C    30.4220  -20.4785
            18  C8x C    31.1222  -19.2662
            19  C8x C    30.4161  -18.0425
            20  C8x C    29.0161  -18.0422
            21  C1a C    19.5991  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
///
ENTRY       D00148                      Drug
NAME        Phytonadione (JP18/USP);
            Phytomenadione (INN);
            Mephyton (TN);
            Vitamin K1 (TN)
FORMULA     C31H46O2
EXACT_MASS  450.3498
MOL_WEIGHT  450.6957
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
REMARK      Same as: C02059
            Therapeutic category: 3160
            ATC code: B02BA01
            Product: D00148<JP/US>
            Product (mixture): D04967<JP>
EFFICACY    Antihypoprothrombinemia, Hemostatic, Supplement (vitamin K1)
  DISEASE   Coagulation disorders which are due to faulty formation of factors II,VII, IX and X when caused by vitamin K deficiency or interference with vitamin K activity [DS:H00995]
COMMENT     gamma-Gultamyl carboxylase cofactor
INTERACTION  
DBLINKS     CAS: 84-80-0
            PubChem: 7847216
            ChEBI: 18067
            LigandBox: D00148
            NIKKAJI: J3.883K
ATOM        33
            1   C8y C    15.9600  -15.1200
            2   C8y C    15.9600  -16.5200
            3   C5x C    17.2200  -14.4200
            4   C8x C    14.7700  -14.4200
            5   C5x C    17.1500  -17.2900
            6   C8x C    14.7700  -17.2200
            7   C2y C    18.4100  -15.1200
            8   O5x O    17.2200  -13.0200
            9   C8x C    13.5100  -15.1200
            10  C2y C    18.4100  -16.5900
            11  O5x O    17.1500  -18.6900
            12  C8x C    13.5100  -16.5200
            13  C1b C    19.6000  -14.4200
            14  C1a C    19.6000  -17.2900
            15  C2b C    20.8600  -15.1200
            16  C2c C    22.0500  -14.4200
            17  C1b C    23.2400  -15.1200
            18  C1a C    22.0500  -13.0900
            19  C1b C    24.4300  -14.4200
            20  C1b C    25.6900  -15.1200
            21  C1c C    26.8800  -14.4900
            22  C1b C    28.0700  -15.1900
            23  C1a C    26.8800  -13.0900
            24  C1b C    29.3300  -14.4900
            25  C1b C    30.5200  -15.1900
            26  C1c C    31.7100  -14.4900
            27  C1b C    32.9000  -15.1900
            28  C1a C    31.7100  -13.0900
            29  C1b C    34.1600  -14.4900
            30  C1b C    35.3500  -15.1900
            31  C1c C    36.5400  -14.4900
            32  C1a C    37.8000  -15.1900
            33  C1a C    36.5400  -13.0900
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    7  10 2
            34    9  12 1
///
ENTRY       D00149                      Drug
NAME        Parachlorophenol (JAN/USP);
            p-Chlorophenol
FORMULA     C6H5ClO
EXACT_MASS  128.0029
MOL_WEIGHT  128.5563
REMARK      Same as: C02124
            Product (mixture): D04847<JP>
EFFICACY    Antibacterial
DBLINKS     CAS: 106-48-9
            PubChem: 7847217
            ChEBI: 28078
            PDB-CCD: 4CH
            LigandBox: D00149
            NIKKAJI: J3.611K
ATOM        8
            1   C8y C    25.0600  -18.6895
            2   C8x C    23.8515  -19.3801
            3   C8x C    26.2750  -19.3801
            4   O1a O    25.0537  -17.2956
            5   C8x C    23.8515  -20.7871
            6   C8x C    26.2750  -20.7871
            7   C8y C    25.0600  -21.5033
            8   X   Cl   25.0537  -22.8907
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       D00150                      Drug
NAME        Angiotensin II (INN)
REMARK      ATC code: C01CX09
EFFICACY    Vasoconstrictor, Angiotensin II receptor agonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
            AGTR2 [HSA:186] [KO:K04167]
DBLINKS     CAS: 11128-99-7
            PubChem: 7847218
            NIKKAJI: J240.229G
///
ENTRY       D00151                      Drug
NAME        Mefenamic acid (JP18/USP/INN);
            Ponstel (TN)
FORMULA     C15H15NO2
EXACT_MASS  241.1103
MOL_WEIGHT  241.2851
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C02168
            Therapeutic category: 1141
            ATC code: M01AG01
            Product: D00151<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Aniline derivative, Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 61-68-7
            PubChem: 7847219
            ChEBI: 6717
            PDB-CCD: ID8
            LigandBox: D00151
            NIKKAJI: J2.344B
ATOM        18
            1   C8x C    16.5885  -16.4952
            2   C8y C    16.5885  -15.0954
            3   C8y C    15.3763  -14.3954
            4   C8x C    14.1639  -15.0954
            5   C8x C    14.1639  -16.4952
            6   C8x C    15.3763  -17.1951
            7   C6a C    15.3763  -12.9956
            8   O6a O    14.1633  -12.2953
            9   O6a O    16.5878  -12.2961
            10  N1b N    17.8008  -14.3954
            11  C8y C    19.0137  -15.0958
            12  C8x C    19.0137  -16.4952
            13  C8x C    20.2260  -17.1951
            14  C8x C    21.4384  -16.4952
            15  C8y C    21.4384  -15.0958
            16  C8y C    20.2260  -14.3958
            17  C1a C    20.2261  -12.9956
            18  C1a C    22.6530  -14.3944
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   15  18 1
///
ENTRY       D00152                      Drug
NAME        Phloroglucinol (JAN);
            Dilospan S (TN)
FORMULA     C6H6O3
EXACT_MASS  126.0317
MOL_WEIGHT  126.11
CLASS       Neuropsychiatric agent
             DG01497  Catechol O-methyltransferase inhibitor
REMARK      Same as: C02183
            ATC code: A03AX12
            Chemical structure group: DG00050
EFFICACY    Antispasmodic, Cathechol-O-methyltransferase (COMT) inhibitor
TARGET      COMT [HSA:1312] [KO:K00545]
DBLINKS     CAS: 108-73-6
            PubChem: 7847220
            ChEBI: 16204
            PDB-CCD: 13X
            LigandBox: D00152
            NIKKAJI: J2.866E
ATOM        9
            1   C8y C    17.2005  -16.1739
            2   C8x C    17.2005  -14.7661
            3   C8x C    18.4037  -16.8844
            4   O1a O    15.9908  -16.8651
            5   C8y C    18.4037  -14.0684
            6   C8y C    19.6260  -16.1739
            7   C8x C    19.6260  -14.7661
            8   O1a O    18.4037  -12.6796
            9   O1a O    20.8355  -16.8651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
///
ENTRY       D00153                      Drug
NAME        Testolactone (USP/INN);
            Teslac (TN)
FORMULA     C19H24O3
EXACT_MASS  300.1725
MOL_WEIGHT  300.3921
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Same as: C02197
EFFICACY    Antineoplastic
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 968-93-4
            PubChem: 7847221
            ChEBI: 9460
            LigandBox: D00153
            NIKKAJI: J7.201J
ATOM        22
            1   C1y C    24.3153  -17.9421
            2   C1z C    23.0901  -18.6479
            3   C1y C    25.5171  -18.6479
            4   C1x C    24.3153  -16.5419
            5   C2y C    23.0901  -20.0656
            6   C2x C    21.8766  -17.9421
            7   C1a C    23.0901  -17.3295
            8   C1y C    26.7248  -17.9653
            9   C1x C    25.5171  -20.0656
            10  C1x C    25.5171  -15.8768
            11  C1x C    24.3153  -20.7657
            12  C2x C    21.8766  -20.7657
            13  C2x C    20.6690  -18.6479
            14  C1z C    26.7248  -16.5943
            15  C1x C    27.9384  -18.6713
            16  C5x C    20.6690  -20.0656
            17  O7x O    27.9267  -15.8942
            18  C1a C    26.7248  -15.1533
            19  C1x C    29.1460  -17.9945
            20  C7x C    29.1460  -16.5943
            21  O6a O    30.3535  -15.8942
            22  O5x O    19.4596  -20.7623
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1
            20   20  21 2
            21    9  11 1
            22   10  14 1
            23   13  16 1
            24   19  20 1
            25   16  22 2
///
ENTRY       D00154                      Drug
NAME        Santonin (JP18);
            Santonin (TN)
FORMULA     C15H18O3
EXACT_MASS  246.1256
MOL_WEIGHT  246.3016
SOURCE      Artemisia manogyna Waldst et kit, Artemisia kurramensis Quazilbash
REMARK      Same as: C02206
EFFICACY    Anthelmintic
COMMENT     Sesquiterpene lactones: Eudesmanolide
DBLINKS     CAS: 481-06-1
            PubChem: 7847222
            ChEBI: 16363
            LigandBox: D00154
            NIKKAJI: J6.172G
ATOM        18
            1   C2x C    19.1800  -21.7700
            2   C5x C    19.1800  -23.1700
            3   C2y C    20.3924  -23.8700
            4   C2y C    21.6049  -23.1700
            5   C1z C    21.6049  -21.7700
            6   C2x C    20.3924  -21.0700
            7   C1y C    22.8173  -23.8700
            8   C1y C    24.0297  -23.1700
            9   C1x C    24.0297  -21.7700
            10  C1x C    22.8173  -21.0700
            11  C1a C    21.6049  -20.3700
            12  C1a C    20.3924  -25.2698
            13  O5x O    17.9676  -23.8700
            14  O7x O    23.1084  -25.2394
            15  C7x C    24.5007  -25.3858
            16  C1y C    25.0702  -24.1068
            17  O6a O    25.2112  -26.6159
            18  C1a C    26.4350  -23.8166
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    5  11 1 #Up
            13    3  12 1
            14    2  13 2
            15    7  14 1 #Down
            16   14  15 1
            17   15  16 1
            18    8  16 1
            19   15  17 2
            20   16  18 1 #Down
///
ENTRY       D00155                      Drug
NAME        Pentostatin (JAN/USAN/INN);
            Nipent (TN)
FORMULA     C11H16N4O4
EXACT_MASS  268.1172
MOL_WEIGHT  268.2691
SOURCE      Streptomyces antibioticus [TAX:1890]
CLASS       Antineoplastic
             DG01500  Adenosine deaminase inhibitor
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
REMARK      Same as: C02267
            Therapeutic category: 4291
            ATC code: L01XX08
            Product: D00155<JP/US>
EFFICACY    Antineoplastic, Potentiator
  DISEASE   Hairy-cell leukemia [DS:H00006]
TARGET      ADA [HSA:100] [KO:K01488]
INTERACTION  
DBLINKS     CAS: 53910-25-1
            PubChem: 7847223
            PDB-CCD: DCF
            LigandBox: D00155
            NIKKAJI: J10.843J
ATOM        19
            1   C1y C    24.9687  -16.6452
            2   C1x C    24.5490  -17.9741
            3   O2x O    23.8496  -15.8059
            4   C1y C    22.7305  -16.6452
            5   C1y C    23.1502  -17.9741
            6   O1a O    22.3109  -19.0931
            7   C1b C    21.4016  -16.1556
            8   O1a O    21.1219  -14.8267
            9   N4y N    26.2976  -16.2255
            10  N2x N    27.3456  -18.5668
            11  C8y C    27.3651  -17.0139
            12  C8y C    28.4118  -16.1922
            13  C1y C    29.9137  -16.5040
            14  C2x C    28.5105  -19.3721
            15  C1x C    30.4494  -17.7520
            16  N1x N    29.8792  -19.0081
            17  N5x N    28.0308  -14.9210
            18  C8x C    26.5754  -14.9185
            19  O1a O    30.7191  -15.3391
BOND        21
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     2   5 1
            6     5   6 1 #Down
            7     4   7 1 #Up
            8     7   8 1
            9     1   9 1 #Up
            10   12  13 1
            11   10  14 2
            12   13  15 1
            13   11  12 2
            14   14  16 1
            15   10  11 1
            16   15  16 1
            17   12  17 1
            18   17  18 2
            19   18   9 1
            20   11   9 1
            21   13  19 1 #Down
///
ENTRY       D00156                      Drug
NAME        Glycyrrhetinic acid (JAN);
            Enoxolone (INN);
            Hidermart (TN)
FORMULA     C30H46O4
EXACT_MASS  470.3396
MOL_WEIGHT  470.6838
REMARK      Same as: C02283
            Therapeutic category: 2649
            ATC code: D03AX10
            Product: D00156<JP>
            Product (mixture): D08716<JP>
EFFICACY    Anti-inflammatory, Antipruritic
TARGET      HSD11B1 [HSA:3290] [KO:K15680]
DBLINKS     CAS: 471-53-4
            PubChem: 7847224
            ChEBI: 30853
            PDB-CCD: CBW
            LigandBox: D00156
            NIKKAJI: J5.943I
ATOM        34
            1   C1x C    25.3365  -16.9949
            2   C1y C    25.3365  -18.3745
            3   C1z C    26.5313  -19.0643
            4   C1y C    27.7261  -18.3745
            5   C1z C    27.7261  -16.9949
            6   C1x C    26.5313  -16.3051
            7   C1x C    28.9208  -19.0643
            8   C1x C    30.1156  -18.3745
            9   C1z C    30.1156  -16.9949
            10  C1y C    28.9208  -16.3051
            11  C1z C    31.3104  -16.3051
            12  C2y C    31.3104  -14.9255
            13  C2x C    30.1156  -14.2357
            14  C5x C    28.9208  -14.9255
            15  C1x C    32.5051  -16.9949
            16  C1x C    33.6999  -16.3051
            17  C1z C    33.6999  -14.9255
            18  C1y C    32.5051  -14.2357
            19  C1x C    34.8947  -14.2357
            20  C1x C    34.8947  -12.8561
            21  C1z C    33.6999  -12.1663
            22  C1x C    32.5051  -12.8561
            23  C6a C    34.8947  -11.4765
            24  O6a O    34.8947  -10.0969
            25  C1a C    32.5051  -11.4765
            26  O1a O    24.1418  -19.0643
            27  C1a C    27.7261  -15.6153
            28  C1a C    31.3104  -17.6847
            29  C1a C    34.8947  -15.6153
            30  C1a C    32.0223  -15.4774
            31  C1a C    25.5558  -20.7296
            32  C1a C    27.5068  -20.7296
            33  O5x O    27.7281  -14.2369
            34  O6a O    36.1118  -12.1795
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1 #Up
            28   23  24 2
            29   21  25 1 #Down
            30    2  26 1 #Up
            31    5  27 1 #Up
            32    9  28 1 #Up
            33   17  29 1 #Up
            34   11  30 1 #Down
            35    3  31 1
            36    3  32 1
            37   14  33 2
            38   23  34 1
///
ENTRY       D00157                      Drug
NAME        Glycyrrhizin (JAN);
            Glycyrrhizic acid
FORMULA     C42H62O16
EXACT_MASS  822.4038
MOL_WEIGHT  822.9321
SOURCE      Glycyrrhiza glabra [TAX:49827]
REMARK      Same as: C02284
            ATC code: A05BA08
            Chemical structure group: DG03217
            Product (DG03217): D02264<JP>
EFFICACY    Anti-ulcerative, Expectorant
COMMENT     Glycyrrhizin: major constituent of Glycyrrhiza glabra
INTERACTION  
DBLINKS     CAS: 1405-86-3
            PubChem: 7847225
            ChEBI: 29807
            LigandBox: D00157
            NIKKAJI: J1.238F
ATOM        58
            1   C1x C    25.3810  -23.1112
            2   C1y C    25.3810  -24.4960
            3   C1z C    26.5802  -25.1884
            4   C1y C    27.7795  -24.4960
            5   C1z C    27.7795  -23.1112
            6   C1x C    26.5802  -22.4188
            7   C1x C    28.9787  -25.1884
            8   C1x C    30.1779  -24.4960
            9   C1z C    30.1779  -23.1112
            10  C1y C    28.9787  -22.4188
            11  C1z C    31.3772  -22.4188
            12  C2y C    31.3772  -21.0341
            13  C2x C    30.1779  -20.3417
            14  C5x C    28.9787  -21.0341
            15  C1x C    32.5764  -23.1112
            16  C1x C    33.7756  -22.4188
            17  C1z C    33.7756  -21.0341
            18  C1y C    32.5764  -20.3417
            19  C1x C    34.9749  -20.3417
            20  C1x C    34.9749  -18.9569
            21  C1z C    33.7756  -18.2645
            22  C1x C    32.5764  -18.9569
            23  O2a O    24.1817  -22.4188
            24  C1y C    22.9824  -23.1112
            25  C1y C    22.9824  -24.4960
            26  O2a O    24.1817  -25.1884
            27  C1y C    21.7832  -22.4188
            28  C1y C    20.5840  -23.1112
            29  C1y C    20.5840  -24.4960
            30  O2x O    21.7832  -25.1884
            31  C6a C    34.9749  -17.5721
            32  O6a O    34.9749  -16.1874
            33  C1a C    32.5764  -17.5721
            34  O6a O    36.1966  -18.2778
            35  C1a C    34.9749  -21.7264
            36  C1a C    31.3772  -23.8036
            37  C1a C    27.7795  -21.7264
            38  C1a C    32.0225  -21.6572
            39  O5x O    27.7815  -20.3429
            40  C6a C    19.3994  -25.1800
            41  O1a O    21.7832  -21.0341
            42  O1a O    19.3994  -22.4272
            43  C1y C    24.1817  -20.0647
            44  O2x O    25.3975  -19.3626
            45  C1y C    25.3974  -17.9779
            46  C1y C    24.1980  -17.2856
            47  C1y C    22.9822  -17.9877
            48  C1y C    22.9824  -19.3724
            49  O1a O    21.7645  -17.2846
            50  C6a C    26.5800  -17.2949
            51  O1a O    24.1979  -15.9104
            52  O1a O    21.7648  -20.0758
            53  O6a O    18.2241  -24.5014
            54  O6a O    19.3993  -26.5728
            55  O6a O    27.7629  -17.9778
            56  O6a O    26.5800  -15.9106
            57  C1a C    26.5802  -26.8501
            58  C1a C    25.3810  -26.1577
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Down
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1
///
ENTRY       D00158                      Drug
NAME        Tolmetin sodium (JAN/USP);
            Tolmetin sodium dihydrate;
            Tolectin (TN)
FORMULA     C15H14NO3. 2H2O. Na
EXACT_MASS  315.1083
MOL_WEIGHT  315.2969
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB03 M02AA21
            Chemical structure group: DG00747
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 64490-92-2
            PubChem: 7847226
            ChEBI: 72014
            LigandBox: D00158
            NIKKAJI: J2.206.255G
ATOM        22
            1   C8y C    21.0700  -19.7400
            2   C5a C    19.8100  -19.1800
            3   N4y N    22.1200  -18.9000
            4   C8x C    21.5600  -21.0700
            5   C8y C    18.5500  -19.8100
            6   O5a O    19.8100  -17.7800
            7   C8y C    23.3100  -19.6700
            8   C1a C    22.1200  -17.4300
            9   C8x C    22.8900  -21.0700
            10  C8x C    17.3600  -19.1100
            11  C8x C    18.5500  -21.2100
            12  C1b C    24.6400  -19.1100
            13  C8x C    16.1700  -19.8100
            14  C8x C    17.3600  -21.9100
            15  C6a C    25.6900  -19.8100
            16  C8y C    16.1700  -21.2100
            17  O6a O    27.1600  -19.1800 #-
            18  O6a O    25.6900  -21.2100
            19  C1a C    14.9800  -21.9100
            20  Z   Na   29.5400  -19.2500 #+
            21  O0  O    31.2200  -21.7000
            22  O0  O    31.2200  -21.7000
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2
BRACKET     1    29.1200  -22.6100   29.1200  -20.6500
            1    31.8500  -20.6500   31.8500  -22.6100
            1  2
  ORIGINAL  1   21
  REPEAT    1   22
///
ENTRY       D00159                      Drug
NAME        Frentizole (USAN/INN)
FORMULA     C15H13N3O2S
EXACT_MASS  299.0728
MOL_WEIGHT  299.3476
EFFICACY    Immunosuppressant
DBLINKS     CAS: 26130-02-9
            PubChem: 7847227
            LigandBox: D00159
            NIKKAJI: J20.685G
ATOM        21
            1   C8y C    18.0388  -16.6387
            2   C8x C    18.0388  -18.0390
            3   C8x C    19.2513  -18.7391
            4   C8y C    20.4640  -18.0390
            5   C8y C    20.4640  -16.6387
            6   C8x C    19.2513  -15.9386
            7   N5x N    21.7958  -18.4717
            8   C8y C    22.6188  -17.3388
            9   S2x S    21.7958  -16.2060
            10  N1b N    24.0130  -17.3388
            11  O2a O    16.8262  -15.9386
            12  C1a C    15.6129  -16.6391
            13  C5a C    24.7132  -16.1260
            14  N1b N    26.1126  -16.1260
            15  O5a O    24.0124  -14.9122
            16  C8y C    26.8133  -14.9125
            17  C8x C    28.2128  -14.9125
            18  C8x C    28.9129  -13.7000
            19  C8x C    28.2128  -12.4874
            20  C8x C    26.8133  -12.4874
            21  C8x C    26.1132  -13.7000
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
///
ENTRY       D00160                      Drug
NAME        Aminocaproic acid (USP/INN);
            Epsilon-Aminocaproic acid (JAN);
            Amicar (TN)
FORMULA     C6H13NO2
EXACT_MASS  131.0946
MOL_WEIGHT  131.1729
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01540  Plasmin inhibitor
REMARK      Same as: C02378
            ATC code: B02AA01
            Product: D00160<US>
EFFICACY    Antifibrinolytic, Anti-inflammatory, Plasmin inhibitor
TARGET      PLG [HSA:5340] [KO:K01315]
INTERACTION  
DBLINKS     CAS: 60-32-2
            PubChem: 7847228
            ChEBI: 16586
            PDB-CCD: ACA
            LigandBox: D00160
            NIKKAJI: J1.398F
ATOM        9
            1   C1b C    21.8300  -17.6973
            2   C1b C    23.0454  -18.3901
            3   C1b C    20.6147  -18.3960
            4   C6a C    24.2549  -17.6855
            5   C1b C    19.4054  -17.7032
            6   O6a O    25.4702  -18.3843
            7   O6a O    24.2549  -16.2824
            8   C1b C    18.1900  -18.4018
            9   N1a N    16.9747  -17.7090
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
///
ENTRY       D00161                      Drug
NAME        Mercaptopurine (USP);
            Mercaptopurine hydrate (JP18);
            Purinethol (TN);
            Purixan (TN)
FORMULA     C5H4N4S. H2O
EXACT_MASS  170.0262
MOL_WEIGHT  170.1923
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
REMARK      Therapeutic category: 4221
            ATC code: L01BB02
            Chemical structure group: DG00683
            Product (DG00683): D00161<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Acute lymphoblastic leukemia [DS:H00001 H00002]
TARGET      HPRT1 [HSA:3251] [KO:K00760]
INTERACTION  
DBLINKS     CAS: 6112-76-1
            PubChem: 7847229
            ChEBI: 31822
            LigandBox: D00161
            NIKKAJI: J237.458G
ATOM        11
            1   O0  O    27.8600  -17.0568
            2   C8y C    22.6100  -16.9400
            3   C8y C    22.6100  -18.3400
            4   C8y C    23.8000  -16.2400
            5   N4x N    23.8000  -19.0400
            6   N5x N    24.9900  -16.9400
            7   S0  S    23.8000  -14.8400
            8   C8x C    24.9900  -18.3400
            9   N4x N    21.2100  -16.4500
            10  C8x C    20.4400  -17.6400
            11  N5x N    21.2100  -18.7600
BOND        11
            1     2   3 2
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 2
            6     5   8 1
            7     6   8 2
            8     2   9 1
            9     9  10 1
            10   10  11 2
            11    3  11 1
///
ENTRY       D00162                      Drug
NAME        Aminosalicylic acid (USP);
            Pamisyl (TN);
            Paser (TN)
FORMULA     C7H7NO3
EXACT_MASS  153.0426
MOL_WEIGHT  153.1354
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Same as: C02518
            ATC code: J04AA01
            Chemical structure group: DG00638
            Product (DG00638): D00162<US>
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Aminosalicylic acid derivative
INTERACTION  
DBLINKS     CAS: 65-49-6
            PubChem: 7847230
            ChEBI: 27565
            PDB-CCD: BHA
            LigandBox: D00162
            NIKKAJI: J4.838K
ATOM        11
            1   C8y C    17.8358  -13.7095
            2   C8y C    19.0591  -14.4076
            3   C8x C    16.6316  -14.4076
            4   C6a C    17.8358  -12.3131
            5   C8x C    19.0591  -15.8169
            6   O1a O    20.2634  -13.7030
            7   C8x C    16.6316  -15.8169
            8   O6a O    19.0400  -11.6150
            9   O6a O    16.6253  -11.6213
            10  C8y C    17.8358  -16.5277
            11  N1a N    17.8358  -17.9177
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11    7  10 2
///
ENTRY       D00163                      Drug
NAME        Chenodiol (USAN);
            Chenodeoxycholic acid (JP18/INN);
            Chenix (TN)
FORMULA     C24H40O4
EXACT_MASS  392.2927
MOL_WEIGHT  392.572
CLASS       Gastrointestinal agent
             DG01956  Bile acid preparation
REMARK      Same as: C02528
            Therapeutic category: 2362
            ATC code: A05AA01
            Product: D00163<JP/US>
EFFICACY    Anticholelithogenic
  DISEASE   Radiolucent stones in well-opacifying gallbladders [DS:H01213]
COMMENT     Bile acid
TARGET      NR1H4 (FXR) [HSA:9971] [KO:K08537]
INTERACTION  
DBLINKS     CAS: 474-25-9
            PubChem: 7847231
            ChEBI: 16755
            PDB-CCD: JN3
            LigandBox: D00163
            NIKKAJI: J2.053B
ATOM        28
            1   C1y C    21.6230  -16.1922
            2   C1y C    20.4289  -16.8853
            3   C1z C    21.6289  -14.8060
            4   C1x C    24.0169  -16.1980
            5   C1y C    19.2409  -16.2039
            6   C1y C    20.4406  -18.2658
            7   C1y C    22.8286  -14.1187
            8   C1x C    20.4232  -14.1245
            9   C1a C    21.6230  -13.4548
            10  C1x C    24.0285  -14.8118
            11  C1z C    18.0759  -16.9145
            12  C1x C    19.2292  -14.8234
            13  C1x C    19.2466  -18.9414
            14  O1a O    21.6346  -18.9588
            15  C1c C    22.8345  -12.7675
            16  C1y C    18.0526  -18.2598
            17  C1x C    16.8702  -16.2213
            18  C1a C    18.0468  -15.5457
            19  C1b C    24.0052  -12.0918
            20  C1a C    21.6696  -12.0859
            21  C1x C    16.8702  -18.9471
            22  C1x C    15.7054  -16.8969
            23  C1b C    25.1700  -12.7732
            24  C1y C    15.7054  -18.2598
            25  C6a C    26.3407  -12.1092
            26  O1a O    14.4939  -18.9530
            27  O6a O    27.5057  -12.7849
            28  O6a O    26.3407  -10.7580
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    7  10 1
            29    8  12 1
            30   13  16 1
            31   22  24 1
///
ENTRY       D00164                      Drug
NAME        Retinol palmitate (JP18);
            Aquasol A (TN)
FORMULA     C36H60O2
EXACT_MASS  524.4593
MOL_WEIGHT  524.8604
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Same as: C02588
            Therapeutic category: 3111
            ATC code: A11CA01 D10AD02 R01AX02 S01XA02
            Chemical structure group: DG00123
            Product (DG00123): D06543<JP> D00164<JP/US>
            Product (mixture): D08830<JP>
EFFICACY    Supplement (vitamin A), Retinoic acid receptor (RAR) agonist
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 79-81-2
            PubChem: 7847232
            ChEBI: 17616
            LigandBox: D00164
            NIKKAJI: J3.849K
ATOM        38
            1   C2y C    14.6300  -21.4900
            2   C2b C    15.8200  -20.7900
            3   C2b C    17.0100  -21.4900
            4   C2c C    18.2000  -20.7900
            5   C2b C    19.3900  -21.4900
            6   C1a C    18.2000  -19.4600
            7   C2b C    20.5800  -20.7900
            8   C2b C    21.8400  -21.4900
            9   C2c C    23.0300  -20.7900
            10  C2b C    24.2200  -21.4900
            11  C1a C    23.0300  -19.3900
            12  C1b C    25.4100  -20.7900
            13  O7a O    26.6000  -21.4900
            14  C7a C    27.7900  -20.7900
            15  C1b C    29.0500  -21.4900
            16  O6a O    27.7900  -19.3900
            17  C1b C    30.2400  -20.7900
            18  C1b C    31.4300  -21.4900
            19  C1b C    32.6200  -20.7900
            20  C1b C    33.8100  -21.4900
            21  C1b C    35.0000  -20.7900
            22  C1b C    36.1900  -21.4900
            23  C1b C    36.1900  -22.8900
            24  C1b C    35.0000  -23.5900
            25  C1b C    33.8100  -22.8900
            26  C1b C    32.6200  -23.5200
            27  C1b C    31.4300  -22.8900
            28  C1b C    30.1700  -23.5200
            29  C1b C    28.9800  -22.8200
            30  C1a C    27.7900  -23.5200
            31  C1z C    13.4119  -20.7999
            32  C1x C    12.2752  -21.5097
            33  C1x C    12.2166  -22.9097
            34  C1x C    13.4347  -23.5998
            35  C2y C    14.6414  -22.8900
            36  C1a C    12.5142  -19.7422
            37  C1a C    14.2389  -19.6404
            38  C1a C    15.8508  -23.5752
BOND        38
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     4   6 1
            6     5   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    1  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    1  35 2
            36   31  36 1
            37   31  37 1
            38   35  38 1
///
ENTRY       D00165                      Drug
NAME        Hydrocortisone acetate (JP18/USP);
            Cortifoam (TN);
            U-cort (TN)
FORMULA     C23H32O6
EXACT_MASS  404.2199
MOL_WEIGHT  404.4966
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C02821
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
            Product (mixture): D02139<US> D04425<JP> D04806<JP> D04879<JP> D11657<US> D11855<US> D12134<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Ulcerative proctitis [DS:H01466]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 50-03-3
            PubChem: 7847233
            ChEBI: 17609
            LigandBox: D00165
            NIKKAJI: J4.096G
ATOM        29
            1   C1z C    29.2845  -16.8454
            2   C1y C    29.2784  -18.2246
            3   C1z C    30.4784  -16.1589
            4   C1x C    28.0785  -16.1650
            5   C1a C    29.2723  -15.4970
            6   C1y C    28.0848  -18.9235
            7   C1x C    31.6349  -18.1731
            8   C1x C    31.6410  -16.8330
            9   C5a C    30.4845  -14.8105
            10  O1a O    31.7443  -15.7389
            11  C1y C    26.9219  -16.7898
            12  C1y C    26.9406  -18.0576
            13  C1x C    28.0909  -20.2966
            14  C1b C    31.7895  -14.0498
            15  O5a O    29.3216  -14.1364
            16  O1a O    25.7160  -16.1960
            17  C1z C    25.7160  -18.9298
            18  C1x C    26.9035  -20.9706
            19  O7a O    33.1255  -14.8786
            20  C2y C    25.7160  -20.2903
            21  C1x C    24.5346  -18.2555
            22  C1a C    25.7407  -17.5380
            23  C7a C    34.3501  -14.3158
            24  C2x C    24.5346  -20.9769
            25  C1x C    23.3719  -18.9298
            26  C1a C    35.5006  -14.7920
            27  O6a O    34.3748  -12.9056
            28  C5x C    23.3719  -20.2903
            29  O5x O    22.2029  -20.9583
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   28  29 2
            29    7   8 1
            30   11  12 1
            31   18  20 1
            32   25  28 1
///
ENTRY       D00166                      Drug
NAME        Cyanocobalamin (JP18/USP/INN);
            Cyomin (TN);
            Nascobal (TN);
            Rubramin PC (TN)
FORMULA     C63H88CoN14O14P
EXACT_MASS  1354.5674
MOL_WEIGHT  1355.3652
REMARK      Same as: C02823
            Therapeutic category: 1319 3136
            ATC code: B03BA01
            Product: D00166<JP/US>
            Product (mixture): D04901<JP> D04911<JP> D04913<JP> D04917<JP> D04935<JP> D08830<JP>
EFFICACY    Anti-anemic, Hematopoietic, Supplement (vitamin B12)
DBLINKS     CAS: 68-19-9
            PubChem: 7847234
            ChEBI: 17439
            NIKKAJI: J203.514F
ATOM        93
            1   Z   Co   21.1400  -34.8600 #+
            2   N2x N    19.8100  -33.6000
            3   N1y N    19.8100  -36.2600
            4   N2x N    22.5400  -33.6700
            5   N2x N    22.5400  -36.2600
            6   N5x N    23.3100  -45.0100
            7   C1z C    18.6200  -33.8100
            8   C2y C    20.0900  -32.4100
            9   C1y C    18.6200  -36.1200
            10  C2y C    20.0200  -37.5200
            11  C2y C    22.2600  -32.4100
            12  C2y C    23.8000  -33.7400
            13  C2y C    22.2600  -37.4500
            14  C2y C    23.7300  -36.0500
            15  C8y C    24.4300  -45.3600
            16  C8x C    22.5400  -45.9900
            17  C1z C    18.0600  -32.6900
            18  C1a C    17.4300  -34.1600
            19  C1y C    18.9700  -31.8500
            20  C2y C    21.1400  -31.9900
            21  C1y C    18.0600  -37.1700
            22  C1z C    18.9700  -38.0800
            23  C2y C    21.1400  -37.9400
            24  C1z C    23.3800  -31.8500
            25  C1y C    24.2900  -32.6200
            26  C2x C    24.2200  -34.9300
            27  C1y C    23.3800  -38.0100
            28  C1z C    24.2900  -37.1700
            29  C8y C    24.4300  -46.6200
            30  C8x C    25.4800  -44.8000
            31  N4y N    23.3100  -46.9700
            32  C1b C    15.1900  -32.6900
            33  C1a C    17.7100  -31.5000
            34  C1b C    18.9700  -30.5900
            35  C1a C    21.1400  -30.7300
            36  C1b C    16.7300  -37.3100
            37  C1b C    18.5500  -40.2500
            38  C1a C    19.8100  -40.8100
            39  C1a C    21.1400  -39.2000
            40  C1b C    23.3800  -30.5900
            41  C1a C    21.9800  -29.4700
            42  C1b C    25.5500  -32.6200
            43  C1b C    23.5200  -39.2700
            44  C1a C    25.4800  -36.8900
            45  C1a C    24.7100  -38.3600
            46  C8x C    25.4800  -47.1800
            47  C8y C    26.5300  -45.3600
            48  C1y C    17.7100  -49.1400
            49  C5a C    14.5600  -31.6400
            50  C1b C    17.9200  -29.9600
            51  C5a C    16.3100  -38.5000
            52  C1b C    17.3600  -40.6000
            53  C5a C    24.4300  -29.9600
            54  C1b C    26.1100  -31.5700
            55  C1b C    24.6400  -39.7600
            56  C8y C    26.5300  -46.6200
            57  C1a C    27.5800  -44.8000
            58  C1y C    17.2900  -47.9500
            59  O2x O    16.6600  -49.7700
            60  N1a N    13.3700  -31.5700
            61  O5a O    15.1900  -30.5200
            62  C5a C    17.9200  -28.7000
            63  N1a N    15.0500  -38.6400
            64  O5a O    17.0800  -39.4100
            65  C5a C    17.3600  -41.8600
            66  N1a N    24.4300  -28.7000
            67  O5a O    25.4800  -30.5900
            68  C5a C    27.3700  -31.5700
            69  C5a C    24.7800  -41.0200
            70  C1a C    27.5800  -47.1800
            71  C1y C    16.1000  -47.9500
            72  O1a O    18.0600  -47.0400
            73  C1y C    15.6800  -49.1400
            74  N1a N    16.8700  -28.0700
            75  O5a O    18.9700  -28.0700
            76  N1b N    16.3100  -42.4900
            77  O5a O    18.4100  -42.4900
            78  N1a N    28.0000  -30.4500
            79  O5a O    28.0000  -32.6200
            80  N1a N    23.7300  -41.7200
            81  O5a O    25.9000  -41.5100
            82  O2b O    15.4000  -46.9700
            83  C1b C    14.4900  -49.5600
            84  C1b C    16.3100  -43.7500
            85  P1b P    14.0000  -46.3400
            86  O1a O    14.2100  -50.8200
            87  C1c C    15.1900  -44.4500
            88  O2b O    15.1900  -45.7100
            89  O1c O    12.8800  -45.7100 #-
            90  O1c O    13.0900  -47.3200
            91  C1a C    14.0700  -43.7500
            92  C3b C    25.6900  -34.3700
            93  N3a N    27.0900  -34.3700
BOND        100
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99   92  93 3
            100   1  92 1
///
ENTRY       D00167                      Drug
NAME        Dimercaprol (JP18/USP/INN);
            BAL (TN)
FORMULA     C3H8OS2
EXACT_MASS  124.0017
MOL_WEIGHT  124.225
REMARK      Same as: C02924
            Therapeutic category: 3923
            ATC code: V03AB09
            Product: D00167<JP/US>
EFFICACY    Antidote
COMMENT     antidote to arsenic and gold and mercury poisoning
DBLINKS     CAS: 59-52-9
            PubChem: 7847235
            ChEBI: 64198
            LigandBox: D00167
            NIKKAJI: J2.808H
ATOM        6
            1   C1c C    30.1002  -15.0502
            2   C1b C    31.3093  -14.3493
            3   C1b C    28.8854  -14.3493
            4   S1a S    30.0944  -16.4520
            5   O1a O    32.5241  -15.0502
            6   S1a S    27.6820  -15.0560
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       D00168                      Drug
NAME        Cytarabine (JP18/USP/INN);
            ARA-C;
            Depocyt (TN)
FORMULA     C9H13N3O5
EXACT_MASS  243.0855
MOL_WEIGHT  243.2166
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Same as: C02961
            Therapeutic category: 4224
            ATC code: L01BC01
            Chemical structure group: DG00686
            Product (DG00686): D00168<JP/US> D03046<JP>
            Product (mixture): D11390<US>
EFFICACY    Antineoplastic, Antimetabolite, DNA polymerase inhibitor
  DISEASE   Lymphomatous meningitis [DS:H01668]
            Acute myeloid leukemia [DS:H00003]
            Chronic myelocytic leukemia [DS:H00004]
COMMENT     Active metabolite: Cytarabine-5;-triphosphate (ara-CTP)
TARGET      DNA polymerase
INTERACTION  
DBLINKS     CAS: 147-94-4
            PubChem: 7847236
            ChEBI: 28680
            PDB-CCD: AR3
            LigandBox: D00168
            NIKKAJI: J2.958K
ATOM        17
            1   C1y C    22.3986  -17.4645
            2   N4y N    23.7916  -16.8812
            3   O2x O    21.2637  -16.6396
            4   C1y C    21.9658  -18.7927
            5   C8y C    25.0030  -17.5661
            6   C8x C    23.7682  -15.4827
            7   C1y C    20.1286  -17.4645
            8   C1y C    20.5616  -18.7927
            9   O1a O    22.7848  -19.9278
            10  N5x N    26.2080  -16.8485
            11  O5x O    25.0208  -18.9659
            12  C8x C    24.9731  -14.7651
            13  C1b C    18.7947  -17.0317
            14  O1a O    19.7425  -19.9278
            15  C8y C    26.1901  -15.4486
            16  O1a O    17.7591  -17.9735
            17  N1a N    27.3966  -14.7369
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17    7   8 1
            18   12  15 1
///
ENTRY       D00169                      Drug
NAME        Meclofenamate sodium (USP);
            Meclofenamate sodium monohydrate;
            Meclomen (TN)
FORMULA     C14H10Cl2NO2. Na. H2O
EXACT_MASS  335.0092
MOL_WEIGHT  336.1457
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      ATC code: M01AG04 M02AA18
            Chemical structure group: DG00758
            Product (DG00758): D00169<US>
EFFICACY    Anti-inflammatory, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Ankylosing spondylitis [DS:H01674]
COMMENT     Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     PubChem: 7847237
            ChEBI: 76232
            LigandBox: D00169
ATOM        21
            1   C8y C    25.5707  -19.5008
            2   N1b N    24.3588  -18.8040
            3   C8y C    26.7826  -18.8040
            4   C8y C    25.5648  -20.9000
            5   C8y C    23.1469  -19.5008
            6   C8y C    27.9945  -19.5008
            7   X   Cl   26.7767  -17.3989
            8   C8x C    26.7767  -21.6025
            9   X   Cl   24.3529  -21.5966
            10  C8y C    21.9350  -18.7982
            11  C8x C    23.1469  -20.9000
            12  C8x C    27.9945  -20.9057
            13  C1a C    29.2064  -18.8040
            14  C8x C    20.7232  -19.5008
            15  C6a C    21.9410  -17.3989
            16  C8x C    21.9350  -21.6025
            17  C8x C    20.7232  -20.9000
            18  O6a O    20.7291  -16.6964
            19  O6a O    23.1529  -16.7023 #-
            20  Z   Na   24.7552  -16.5141 #+
            21  O0  O    30.6600  -20.8600
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 2
            18   15  19 1
            19    8  12 2
            20   16  17 1
///
ENTRY       D00170                      Drug
NAME        Hymecromone (JP18/USAN/INN);
            Cantabiline (TN)
FORMULA     C10H8O3
EXACT_MASS  176.0473
MOL_WEIGHT  176.1687
REMARK      Same as: C03081
            ATC code: A05AX02
EFFICACY    Choleretic
DBLINKS     CAS: 90-33-5
            PubChem: 7847238
            ChEBI: 17224
            PDB-CCD: 4MU
            LigandBox: D00170
            NIKKAJI: J3.914D
ATOM        13
            1   C8y C    18.4511  -13.3598
            2   C8y C    18.4511  -14.7743
            3   O7x O    19.6561  -12.6612
            4   C8x C    17.2344  -12.6787
            5   C8y C    19.6735  -15.4729
            6   C8x C    17.2344  -15.4788
            7   C8y C    20.8845  -13.3540
            8   C8y C    16.0350  -13.3598
            9   C8x C    20.8378  -14.7802
            10  C1a C    19.6735  -16.8644
            11  C8x C    16.0350  -14.7743
            12  O6a O    22.0779  -12.6671
            13  O1a O    14.8359  -12.6787
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13    7   9 1
            14    8  11 1
///
ENTRY       D00171                      Drug
NAME        Inulin (JAN/USP)
FORMULA     (C12H20O10)n
REMARK      Same as: C03323 G10497
            Therapeutic category: 7225
            Product: D00171<JP>
EFFICACY    Diagnostic (renal function determination)
DBLINKS     CAS: 9005-80-5
            PubChem: 7847239
            ChEBI: 15443
            NIKKAJI: J44.405G
ATOM        24
            1   C1z C    22.6800  -18.9000
            2   O2x O    21.5600  -18.1300
            3   O2a O    23.4500  -17.1500
            4   C1y C    22.2600  -20.1600
            5   C1a C    24.3600  -19.6000
            6   C1y C    20.5100  -18.9000
            7   C1b C    20.9300  -15.8900
            8   C1y C    20.9300  -20.1600
            9   O1a O    23.0300  -21.2100
            10  Z   *    28.6300  -19.6700
            11  C1b C    19.3200  -18.4800
            12  C1z C    19.0400  -15.1900
            13  O1a O    20.1600  -21.2100
            14  O1a O    18.4800  -19.5300
            15  O2x O    17.9900  -14.4200
            16  C1y C    18.6200  -16.4500
            17  O1a O    18.7600  -13.2300
            18  C1y C    16.8700  -15.1900
            19  C1y C    17.3600  -16.4500
            20  O1a O    19.4600  -17.5000
            21  C1b C    15.6800  -14.7700
            22  O1a O    16.5900  -17.5000
            23  O1a O    14.9100  -15.8200
            24  Z   *    13.4400  -12.3200
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11   12   7 1 #Down
            12    8  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   18  21 1 #Up
            21   19  22 1 #Down
            22   21  23 1
            23    6   8 1
            24   18  19 1
            25   17  24 1
BRACKET     1    15.4700  -14.2800   15.4700  -11.8300
            1    25.7600  -18.6200   25.7600  -21.5600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14  15  16  17
            1   18  19  20  21  22  23
  REPEAT    1 
///
ENTRY       D00172                      Drug
NAME        Eptacog alfa (INN);
            Eptacog alfa (activated) (genetical recombination) (JAN);
            Coagulation Factor VIIa;
            Coagulation factor VIIa (recombinant)-jncw;
            Novo- seven (TN);
            Sevenfact (TN)
FORMULA     C1982H3054N560O618S28
EXACT_MASS  45483.6943
MOL_WEIGHT  45512.6574
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD05 B02BD08
            Chemical structure group: DG00172
            Product (DG00172): D00172<JP/US>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     human FVIIa [HSA:2155] [KO:K01320] analog
            See F3 [HSA:2152] [KO:K03901]
            See F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 102786-61-8
            PubChem: 7847240
            ChEBI: 3777
///
ENTRY       D00173            Crude     Drug
NAME        Evodia fruit (JP18);
            Evodia fruit (TN)
COMPONENT   Evodiamine [CPD:C09187], Rutecarpine [CPD:C09238], Evocarpine [CPD:C16956], N,N-Dimethyl-5-methoxytryptamine [CPD:C17511], N-Methylanthranylamide [CPD:C17512], Synephrine [CPD:C04548], Cyclic GMP [CPD:C00942], Limonin [CPD:C03514], Ocimene [CPD:C09873], Goshyuic acid, Rutaevin [CPD:C08779], Evodol, Hydroxyevodiamine
SOURCE      Evodia rutaecarpa [TAX:354523], Evodia officinalis, Evodia bodinieri, Evodia [TAX:354493]
REMARK      Therapeutic category: 5100
            Product: D00173<JP>
EFFICACY    Analgesic
COMMENT     Rutaceae (rue family) Evodia fruit
            Major component: Evodiamine [CPD:C09187]
DBLINKS     PubChem: 7847241
            ChEBI: 16226
///
ENTRY       D00174                      Drug
NAME        gamma-Amino-beta-hydroxybutyric acid (JAN)
FORMULA     C4H9NO3
EXACT_MASS  119.0582
MOL_WEIGHT  119.1192
REMARK      Same as: C03678
EFFICACY    Brain metabolism enhancer
DBLINKS     CAS: 352-21-6
            PubChem: 7847242
            ChEBI: 16080
            LigandBox: D00174
            NIKKAJI: J5.691J
ATOM        8
            1   C1c C    17.7899  -15.1402
            2   C1b C    19.0073  -15.8359
            3   C1b C    16.5789  -15.8359
            4   O1a O    17.7899  -13.7361
            5   C6a C    20.2183  -15.1402
            6   N1a N    15.3679  -15.1402
            7   O6a O    21.4293  -15.8422
            8   O6a O    20.2119  -13.7361
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
///
ENTRY       D00175                      Drug
NAME        L-Carbocisteine (JP18);
            Mucodyne (TN)
FORMULA     C5H9NO4S
EXACT_MASS  179.0252
MOL_WEIGHT  179.1943
REMARK      Same as: C03727
            Therapeutic category: 2233
            ATC code: R05CB03
            Chemical structure group: DG01071
            Product (DG01071): D00175<JP>
EFFICACY    Mucolytic, Expectorant
COMMENT     Cysteine derivative
DBLINKS     CAS: 638-23-3
            PubChem: 7847243
            ChEBI: 16163
            PDB-CCD: CCS
            LigandBox: D00175
            NIKKAJI: J2.289F
ATOM        11
            1   O6a O    36.3300  -16.8000
            2   C6a C    35.1400  -17.5000
            3   C1b C    33.8800  -16.8000
            4   S2a S    32.6900  -17.5000
            5   C1b C    31.5000  -16.8000
            6   C1c C    30.2400  -17.5000
            7   C6a C    29.0500  -16.8000
            8   O6a O    27.8600  -17.5000
            9   O6a O    35.1400  -18.9000
            10  N1a N    30.2400  -18.9000
            11  O6a O    29.0500  -15.4000
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     6  10 1 #Down
            10    7  11 2
///
ENTRY       D00176                      Drug
NAME        Protirelin (JP18/USAN/INN);
            Relefact TRH (TN)
FORMULA     C16H22N6O4
EXACT_MASS  362.1703
MOL_WEIGHT  362.3837
SEQUENCE    Glp His Pro-NH2
  TYPE      Peptide
REMARK      Same as: C03958
            Therapeutic category: 7223
            ATC code: V04CJ02
            Chemical structure group: DG01171
            Product (DG01171): D00176<JP> D02007<JP>
EFFICACY    Diagnostic (pituitary function determination), Thyrotropin-releasing hormone receptor agonist
COMMENT     tripeptide
            Prothyrotropin, Thyrotropin-releasing hormone
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     CAS: 24305-27-9
            PubChem: 7847244
            ChEBI: 35940
            LigandBox: D00176
            NIKKAJI: J3.473H
ATOM        26
            1   C1x C    19.3265  -18.8642
            2   C1y C    19.7627  -17.5319
            3   N1x N    18.6256  -16.7050
            4   C5x C    17.4887  -17.5319
            5   C1x C    17.9248  -18.8642
            6   C8y C    24.6097  -14.7657
            7   C8x C    26.0045  -14.7648
            8   N5x N    26.4347  -13.4379
            9   C8x C    25.3058  -12.6190
            10  N4x N    24.1778  -13.4394
            11  C1x C    27.6583  -15.5370
            12  C1x C    28.0946  -16.8691
            13  C1y C    26.9575  -17.6960
            14  N1y N    25.8205  -16.8691
            15  C1x C    26.2567  -15.5370
            16  C5a C    24.6073  -17.5686
            17  C1c C    23.3968  -16.8678
            18  N1b N    22.1863  -17.5686
            19  C5a C    20.9758  -16.8678
            20  O5a O    20.9758  -15.4661
            21  C1b C    23.3968  -15.4661
            22  C5a C    26.9575  -19.0977
            23  O5a O    25.7436  -19.7985
            24  N1a N    28.1714  -19.7986
            25  O5a O    24.6061  -18.9702
            26  O5x O    16.1550  -17.1007
BOND        28
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 2
            13   18  19 1
            14    9  10 1
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21   22  23 2
            22    1   2 1
            23   22  24 1
            24    2   3 1
            25   16  25 2
            26    2  19 1 #Down
            27    3   4 1
            28    4  26 2
///
ENTRY       D00177                      Drug
NAME        Methylmethionine sulfonium chloride (JAN);
            L-Methylmethionine sulfonium chloride;
            Cabagin U (TN)
FORMULA     C6H14NO2S. Cl
EXACT_MASS  199.0434
MOL_WEIGHT  199.6989
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Same as: C04078
            Therapeutic category: 2321
            ATC code: A02BX04
            Product: D00177<JP>
            Product (mixture): D08704<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 1115-84-0
            PubChem: 7847245
            ChEBI: 6884
            LigandBox: D00177
            NIKKAJI: J246.885I
ATOM        11
            1   C1c C    33.4422  -17.5350
            2   C1b C    32.3226  -16.8936
            3   C6a C    34.5558  -16.8936
            4   N1a N    33.4422  -18.8237
            5   C1b C    31.2147  -17.5350
            6   O6a O    35.6753  -17.5350
            7   O6a O    34.5558  -15.6050
            8   S0  S    29.7629  -16.7945 #+
            9   C1a C    28.4743  -17.5117
            10  C1a C    29.7629  -15.0219
            11  X   Cl   30.2178  -19.2726 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       D00178                      Drug
NAME        Octopamine hydrochloride (JAN)
FORMULA     C8H11NO2. HCl
EXACT_MASS  189.0557
MOL_WEIGHT  189.6394
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
              DG01699  Catecholamine cardiotonic
REMARK      ATC code: C01CA18
            Chemical structure group: DG00225
EFFICACY    Antihypotensive
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 770-05-8
            PubChem: 7847246
            LigandBox: D00178
            NIKKAJI: J263.082F
ATOM        12
            1   X   Cl   14.5600  -11.2700
            2   C8x C     8.3300   -9.1000
            3   C8y C     8.3300  -10.5000
            4   C8x C     9.5424  -11.2000
            5   C8x C    10.7549  -10.5000
            6   C8y C    10.7549   -9.1000
            7   C8x C     9.5424   -8.4000
            8   C1c C    11.9860   -8.3890
            9   C1b C    13.1912   -9.0847
            10  N1a N    14.3735   -8.4019
            11  O1a O    11.9857   -7.0001
            12  O1a O     7.1176  -11.2000
BOND        11
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    8  11 1
            11    3  12 1
///
ENTRY       D00179                      Drug
NAME        Androstenediol (JAN);
            Tetrabol (TN)
FORMULA     C19H30O2
EXACT_MASS  290.2246
MOL_WEIGHT  290.4403
REMARK      Same as: C04295
EFFICACY    Prohormone
DBLINKS     CAS: 521-17-5
            PubChem: 7847247
            ChEBI: 2710
            PDB-CCD: B81
            LigandBox: D00179
            NIKKAJI: J6.611G
ATOM        21
            1   C1x C    14.4143  -18.2557
            2   C1y C    14.4143  -19.6270
            3   C1x C    15.6017  -20.3125
            4   C2y C    16.7893  -19.6270
            5   C1z C    16.7893  -18.2557
            6   C1x C    15.6017  -17.5701
            7   C2x C    17.9768  -20.3125
            8   C1x C    19.1644  -19.6270
            9   C1y C    19.1644  -18.2557
            10  C1y C    17.9768  -17.5701
            11  C1y C    20.3519  -17.5701
            12  C1z C    20.3519  -16.1989
            13  C1x C    19.1644  -15.5133
            14  C1x C    17.9768  -16.1989
            15  C1x C    22.7269  -17.5701
            16  C1x C    22.7269  -16.1989
            17  C1y C    21.5393  -15.5133
            18  C1a C    16.7910  -16.8845
            19  C1a C    20.3563  -14.8277
            20  O1a O    21.5442  -14.1421
            21  O1a O    13.2059  -20.3249
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 1 #Up
///
ENTRY       D00180                      Drug
NAME        Alprostadil (JP18/USP/INN);
            Prostin VR pediatric (TN);
            Caverject (TN);
            Edex (TN);
            Muse (TN)
FORMULA     C20H34O5
EXACT_MASS  354.2406
MOL_WEIGHT  354.481
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
REMARK      Same as: C04741
            Therapeutic category: 2190
            ATC code: C01EA01 G04BE01
            Chemical structure group: DG00239
            Product (DG00239): D00180<JP/US> D02705<JP>
EFFICACY    Vasodilator, Prostaglandin E1 receptor agonist
  DISEASE   Pulmonary atresia [DS:H01802 H01803]
            Tricuspid atresia [DS:H01785]
            Tetralogy of Fallot [DS:H00549]
COMMENT     Prostaglandin derivative
            Treatment of erectile dysfunction
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     CAS: 745-65-3
            PubChem: 7847248
            ChEBI: 15544
            PDB-CCD: XPG
            LigandBox: D00180
            NIKKAJI: J3.319G
ATOM        25
            1   C1y C    23.5830  -17.4951
            2   C1y C    23.5770  -18.9049
            3   C5x C    22.2430  -17.0640
            4   C1b C    24.7947  -16.7901
            5   C1y C    22.2604  -19.3360
            6   C2b C    24.7947  -19.5983
            7   C1x C    21.4215  -18.2057
            8   O5x O    21.8061  -15.7356
            9   C1b C    26.0066  -17.4951
            10  O1a O    21.8409  -20.6703
            11  C2b C    26.0066  -18.9049
            12  C1b C    27.2243  -16.7901
            13  C1c C    27.2243  -19.5983
            14  C1b C    28.4301  -17.4951
            15  C1b C    28.4360  -18.9049
            16  O1a O    27.2243  -21.0023
            17  C1b C    29.6477  -16.7901
            18  C1b C    29.6477  -19.5983
            19  C1b C    30.8654  -17.4951
            20  C1b C    30.8654  -18.9049
            21  C6a C    32.0773  -16.7901
            22  C1b C    32.0773  -19.5983
            23  O6a O    33.2890  -17.5009
            24  O6a O    32.0306  -15.4268
            25  C1a C    33.2950  -18.9049
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       D00181                      Drug
NAME        Argatroban (USP);
            Argatroban hydrate (JP18);
            Novastan (TN)
FORMULA     C23H36N6O5S. H2O
EXACT_MASS  526.2574
MOL_WEIGHT  526.6494
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190
            ATC code: B01AE03
            Chemical structure group: DG00163
            Product (DG00163): D00181<JP/US>
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Direct thrombin inhibitor
TARGET      F2 [HSA:2147] [KO:K01313]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 141396-28-3
            PubChem: 7847249
            LigandBox: D00181
ATOM        36
            1   C8y C    18.1598  -18.5916
            2   C8y C    16.9465  -17.8857
            3   C8y C    18.1539  -19.9972
            4   N1x N    19.3788  -17.8917
            5   S4a S    16.9525  -16.4919
            6   C8x C    15.7334  -18.5916
            7   C8x C    16.9465  -20.6912
            8   C1x C    19.3672  -20.6971
            9   C1x C    20.5919  -18.6033
            10  N1b N    18.1598  -15.7977
            11  O3c O    15.7451  -15.7919
            12  O3c O    18.2299  -17.2727
            13  C8x C    15.7334  -19.9972
            14  C1y C    20.5862  -20.0088
            15  C1c C    18.1598  -14.4037
            16  C1a C    21.7877  -20.7088
            17  C5a C    19.3729  -13.7038
            18  C1b C    16.9525  -13.7038
            19  N1y N    20.5803  -14.4037
            20  O5a O    19.3729  -12.3100
            21  C1b C    15.7451  -14.3980
            22  C1y C    21.7819  -13.7038
            23  C1x C    20.5687  -15.7919
            24  C1b C    14.5378  -13.6981
            25  C1x C    22.9893  -14.4037
            26  C6a C    21.7819  -12.3100
            27  C1x C    21.7760  -16.4919
            28  N1b N    13.3305  -14.3980
            29  C1y C    22.9893  -15.7977
            30  O6a O    22.9893  -11.6101
            31  O6a O    20.5687  -11.6101
            32  C2c C    12.1230  -13.6981
            33  C1a C    24.1964  -16.4976
            34  N1a N    10.9099  -14.3920
            35  N2a N    12.1230  -12.2984
            36  O0  O    26.4235  -19.0021
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14   15  10 1 #Up
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1 #Down
            33   32  34 1
            34   32  35 2
            35    7  13 2
            36    9  14 1
            37   27  29 1
///
ENTRY       D00182                      Drug
NAME        Norethindrone (USP);
            Norethisterone (JP18);
            Camila (TN);
            Micronor (TN);
            Primolut-N (TN)
FORMULA     C20H26O2
EXACT_MASS  298.1933
MOL_WEIGHT  298.4192
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C05028
            Therapeutic category: 2479
            ATC code: G03AC01 G03DC02
            Chemical structure group: DG00456
            Product (DG00456): D00182<JP/US> D00953<US>
            Product (mixture): D04483<JP/US> D09188<JP/US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin, Estren derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 68-22-4
            PubChem: 7847250
            ChEBI: 7627
            PDB-CCD: NDR
            LigandBox: D00182
            NIKKAJI: J1.416H
ATOM        22
            1   C1y C    26.8452  -17.3412
            2   C1z C    26.8512  -15.9656
            3   C1y C    25.6547  -18.0321
            4   C1x C    29.2262  -17.3473
            5   C1z C    28.0417  -15.2747
            6   C1x C    25.6484  -15.2810
            7   C1a C    26.8019  -14.4420
            8   C1y C    24.4702  -17.3536
            9   C1x C    25.5970  -19.4015
            10  C1x C    29.2324  -15.9718
            11  C3b C    29.1954  -14.5962
            12  O1a O    28.0357  -13.5161
            13  C1x C    24.5279  -15.9779
            14  C1y C    23.2921  -18.0384
            15  C1x C    24.4826  -20.0800
            16  C3a C    30.3488  -13.9116
            17  C2y C    23.2921  -19.3954
            18  C1x C    22.1200  -17.3720
            19  C2x C    22.1200  -20.0800
            20  C1x C    20.9542  -18.0384
            21  C5x C    20.9542  -19.3954
            22  O5x O    19.7884  -20.0616
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 3
            16   14  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22    5  10 1
            23    8  13 1
            24   15  17 1
            25   20  21 1
///
ENTRY       D00183                      Drug
NAME        Nalidixic acid (JP18/USP/INN);
            NegGram (TN)
FORMULA     C12H12N2O3
EXACT_MASS  232.0848
MOL_WEIGHT  232.2353
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      Same as: C05079
            ATC code: J01MB02
            Chemical structure group: DG00630
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 389-08-2
            PubChem: 7847251
            ChEBI: 100147
            PDB-CCD: NIX
            LigandBox: D00183
            NIKKAJI: J2.039G
ATOM        17
            1   C8y C    24.4685  -17.3910
            2   C8y C    24.4685  -15.9905
            3   N4y N    25.6963  -18.1008
            4   N5x N    23.2472  -18.1071
            5   C8y C    25.6836  -15.2743
            6   C8x C    23.2472  -15.2936
            7   C8x C    26.8773  -17.3975
            8   C1b C    25.6899  -19.4883
            9   C8y C    22.0386  -17.3910
            10  C8y C    26.9113  -15.9776
            11  O5x O    25.6770  -13.8803
            12  C8x C    22.0386  -15.9905
            13  C1a C    24.4878  -20.1854
            14  C1a C    20.8301  -18.0816
            15  C6a C    28.1134  -15.2807
            16  O6a O    29.3221  -15.9713
            17  O6a O    28.1706  -13.8868
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 2
            18    9  12 1
///
ENTRY       D00184                      Drug
NAME        Cyclosporine (USP);
            Ciclosporin (JP18);
            Gengraf (TN);
            Neoral (TN);
            Restasis (TN);
            Sandimmune (TN)
FORMULA     C62H111N11O12
EXACT_MASS  1201.8414
MOL_WEIGHT  1202.6112
SEQUENCE    0 D-Ala  1 Leu  2 Leu  3 Val  4 Thr  5 Abu  6 Sar  7 Leu  8 Val
            9 Leu  10 Ala  (Cyclization: 0-10)
  TYPE      NRP
SOURCE      Cylindrocarpon lucidum [TAX:301100], Tolypocladium inflatum [TAX:29910]
CLASS       Immunological agent
             DG03129  Calcineurin inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C05086
            Therapeutic category: 1319 3999
            ATC code: L04AD01 S01XA18
            Product: D00184<JP/US>
EFFICACY    Immunosuppressant, Calcineurin inhibitor
  DISEASE   Keratoconjunctivitis sicca [DS:H01641]
            Organ rejection in kidney, liver, and heart allogeneic transplants [DS:H00083]
            Rheumatoid arthritis [DS:H00630]
            Psoriasis [DS:H01656]
COMMENT     Complex Ciclosporin and cyclophilin inhibit calcineurin.
TARGET      PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 59865-13-3
            PubChem: 7847252
            ChEBI: 4031
            LigandBox: D00184
            NIKKAJI: J34.321H
ATOM        85
            1   C1c C    28.1636  -12.7243
            2   N1c N    27.0718  -13.3558
            3   C5a C    29.2552  -13.3558
            4   C1c C    28.1636  -11.4670
            5   C5a C    25.9801  -12.7243
            6   C1a C    27.0718  -14.6131
            7   N1b N    30.3469  -12.7243
            8   O5a O    29.2552  -14.6131
            9   C1c C    29.2552  -10.8353
            10  O1a O    27.0718  -10.8353
            11  C1c C    24.8884  -13.3558
            12  O5a O    25.9801  -11.4670
            13  C1c C    31.4386  -13.3558
            14  C1a C    30.3469  -11.4670
            15  N1c N    23.7969  -12.7243
            16  C1c C    24.9524  -15.0494
            17  C5a C    32.5303  -12.7243
            18  C1b C    31.4386  -14.6131
            19  C5a C    22.7052  -13.3558
            20  C1a C    23.7969  -11.4670
            21  C1a C    23.8607  -15.6811
            22  C1a C    26.0440  -15.6811
            23  N1c N    33.6219  -13.3558
            24  O5a O    32.5303  -11.4670
            25  C1c C    21.6136  -12.7243
            26  O5a O    22.7052  -14.6131
            27  C1b C    33.6219  -14.6131
            28  C1a C    34.7137  -12.7243
            29  N1c N    20.5219  -13.3558
            30  C1b C    21.6136  -11.4670
            31  C5a C    34.7137  -15.2449
            32  C5a C    20.5219  -16.7532
            33  C1a C    19.2584  -13.3558
            34  C1c C    20.5219  -10.8353
            35  N1c N    34.7075  -16.8653
            36  O5a O    35.8054  -14.6131
            37  C1c C    19.4302  -18.5750
            38  C1a C    20.5219   -9.5720
            39  C1a C    19.4302  -11.4670
            40  C1c C    34.7137  -19.8322
            41  C1a C    35.9525  -16.8677
            42  N1c N    19.4302  -19.8322
            43  C1b C    18.3385  -17.9432
            44  C5a C    33.6219  -20.4640
            45  C1b C    35.8054  -20.4640
            46  C5a C    20.5219  -20.4640
            47  C1a C    18.3385  -20.4640
            48  C1c C    17.2468  -18.5750
            49  N1b N    32.5303  -19.8322
            50  O5a O    33.6219  -21.7213
            51  C1c C    36.8971  -19.8322
            52  C1c C    21.6136  -19.8322
            53  O5a O    20.5219  -21.7213
            54  C1a C    16.1552  -17.9432
            55  C1c C    31.4386  -20.4640
            56  C1a C    37.9888  -20.4640
            57  C1a C    36.8971  -18.5750
            58  N1b N    22.7052  -20.4640
            59  C1a C    21.6136  -18.6450
            60  C5a C    30.3469  -19.8322
            61  C1c C    31.4631  -22.1013
            62  C5a C    23.7969  -19.8322
            63  N1c N    29.2552  -20.4640
            64  O5a O    30.3469  -18.5750
            65  C1a C    30.2978  -23.0643
            66  C1a C    32.5731  -22.9662
            67  C1c C    24.8884  -20.4640
            68  O5a O    23.7969  -18.5750
            69  C1c C    28.1636  -19.8322
            70  C1a C    29.2552  -21.7213
            71  N1b N    25.9801  -19.8322
            72  C1a C    24.8884  -21.7213
            73  C5a C    27.0718  -20.4640
            74  C1b C    28.1636  -17.4739
            75  O5a O    27.0718  -21.7213
            76  C1c C    29.2552  -16.8421
            77  C1a C    29.2492  -15.5788
            78  C1a C    30.3469  -17.4678
            79  C1a C    32.6521  -15.3129
            80  C1a C    17.2463  -19.9498
            81  O5a O    21.7154  -17.4420
            82  C1b C    29.2552   -9.4500
            83  C2b C    30.4713   -8.7480
            84  C2b C    31.6685   -9.4394
            85  C1a C    32.8550   -8.7544
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   40  44 1
            43   40  45 1
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1
            58   55  60 1
            59   55  61 1
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1
            71   69  73 1
            72   69  74 1
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1
///
ENTRY       D00185                      Drug
NAME        Estriol (JP18/USP);
            Estriel (TN)
FORMULA     C18H24O3
EXACT_MASS  288.1725
MOL_WEIGHT  288.3814
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Same as: C05141
            Therapeutic category: 2475 2529
            ATC code: G03CA04 G03CC06
            Chemical structure group: DG00463
            Product (DG00463): D00185<JP>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 50-27-1
            PubChem: 7847253
            ChEBI: 27974
            PDB-CCD: ESL
            LigandBox: D00185
            NIKKAJI: J4.099A
ATOM        21
            1   C1y C    23.5304  -17.3600
            2   C1y C    22.3397  -18.0510
            3   C1z C    23.5304  -15.9842
            4   C1x C    25.9056  -17.3661
            5   C1y C    21.1551  -17.3723
            6   C1x C    22.3460  -19.4205
            7   C1y C    24.7273  -15.2932
            8   C1x C    22.3336  -15.3055
            9   C1a C    23.4255  -14.5838
            10  C1y C    25.9119  -15.9904
            11  C8y C    19.9768  -18.0572
            12  C1x C    21.1675  -15.9287
            13  C1x C    21.1614  -20.0992
            14  O1a O    24.7273  -13.9544
            15  O1a O    27.0779  -15.3241
            16  C8y C    19.9768  -19.4145
            17  C8x C    18.7985  -17.3908
            18  C8x C    18.7985  -20.1054
            19  C8x C    17.6386  -18.0572
            20  C8y C    17.6386  -19.4145
            21  O1a O    16.4726  -20.0807
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  10 1
            22    8  12 1
            23   13  16 1
            24   19  20 1
///
ENTRY       D00186                      Drug
NAME        Ciprofloxacin (JP18/USP/INN);
            Cipro (TN);
            Otiprio (TN)
FORMULA     C17H18FN3O3
EXACT_MASS  331.1332
MOL_WEIGHT  331.3415
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Same as: C05349
            Therapeutic category: 6241
            ATC code: J01MA02 S01AE03 S02AA15 S03AA07
            Chemical structure group: DG00617
            Product (DG00617): D00186<JP/US> D02216<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Inhalational anthrax [DS:H00328]
            Plague [DS:H00297]
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 85721-33-1
            PubChem: 7847254
            ChEBI: 100241
            PDB-CCD: CPF
            LigandBox: D00186
            NIKKAJI: J21.732H
ATOM        24
            1   C8y C    19.6700   -6.0900
            2   C8y C    19.6700   -7.4900
            3   C8x C    20.8600   -8.1900
            4   C8y C    22.1200   -7.4900
            5   C8y C    22.1200   -6.0900
            6   C8x C    20.8600   -5.3900
            7   N4y N    23.3100   -8.1900
            8   C8x C    24.5000   -7.4900
            9   C8y C    24.5000   -6.0900
            10  C8y C    23.3100   -5.3900
            11  N1y N    18.4800   -8.1900
            12  C1x C    17.2900   -7.4900
            13  C1x C    16.0300   -8.1900
            14  N1x N    16.0300   -9.5900
            15  C1x C    17.2200  -10.2900
            16  C1x C    18.4800   -9.5900
            17  X   F    18.4800   -5.3900
            18  O5x O    23.3100   -3.9900
            19  C6a C    25.6900   -5.3900
            20  O6a O    26.8800   -6.0900
            21  O6a O    25.6900   -3.9900
            22  C1y C    23.3100   -9.5900
            23  C1x C    24.0100  -10.7800
            24  C1x C    22.6100  -10.7800
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
///
ENTRY       D00187                      Drug
NAME        Ergocalciferol (JP18/USP);
            Vitamin D2;
            Calciferol (TN);
            Drisdol (TN)
FORMULA     C28H44O
EXACT_MASS  396.3392
MOL_WEIGHT  396.6484
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
REMARK      Same as: C05441
            ATC code: A11CC01
            Product: D00187<US>
            Product (mixture): D08830<JP>
EFFICACY    Antirachitic, Vitamin D receptor agonist
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 50-14-6
            PubChem: 7847255
            ChEBI: 28934
            PDB-CCD: D2V
            LigandBox: D00187
            NIKKAJI: J1.907K
ATOM        29
            1   C1x C    21.0141  -18.5693
            2   C1x C    21.0141  -19.9705
            3   C2y C    22.2275  -20.6710
            4   C1y C    23.4410  -19.9705
            5   C1z C    23.4410  -18.5693
            6   C1x C    22.2275  -17.8687
            7   C1x C    24.7736  -20.4034
            8   C1x C    25.5972  -19.2699
            9   C1y C    24.7736  -18.1363
            10  C1c C    25.2051  -16.8085
            11  C2b C    26.6062  -16.8085
            12  C1a C    24.3904  -15.6869
            13  C2b C    27.3059  -15.5968
            14  C1c C    28.7202  -15.5966
            15  C1a C    29.4343  -16.8326
            16  C1c C    29.4075  -14.4058
            17  C1a C    30.8219  -14.4054
            18  C1a C    23.4410  -17.1682
            19  C2b C    22.2275  -22.0720
            20  C2b C    20.9973  -22.7825
            21  C2y C    20.9975  -24.1738
            22  C1x C    19.7966  -24.8675
            23  C1y C    19.7969  -26.2686
            24  C1x C    21.0105  -26.9689
            25  C1x C    22.2114  -26.2752
            26  C2y C    22.2111  -24.8741
            27  C2a C    23.4197  -24.1760
            28  O1a O    18.6005  -26.9600
            29  C1a C    28.7115  -13.2010
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1 #Down
            14   11  13 2
            15   13  14 1
            16   14  15 1 #Up
            17   14  16 1
            18   16  17 1
            19    5  18 1 #Up
            20    3  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 2
            30   23  28 1 #Down
            31   16  29 1
///
ENTRY       D00188                      Drug
NAME        Cholecalciferol (JP18/USP);
            Colecalciferol (INN);
            Vitamin D3;
            Delta-D (TN)
FORMULA     C27H44O
EXACT_MASS  384.3392
MOL_WEIGHT  384.6377
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
REMARK      Same as: C05443
            ATC code: A11CC05
            Product (mixture): D10841<US>
EFFICACY    Antirachitic, Vitamin D receptor agonist
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 67-97-0
            PubChem: 7847256
            ChEBI: 28940
            LigandBox: D00188
            NIKKAJI: J2.367A
ATOM        28
            1   C1x C    21.3500  -18.5500
            2   C1x C    21.3500  -19.9500
            3   C2y C    22.6100  -20.6500
            4   C1y C    23.8000  -19.9500
            5   C1z C    23.8000  -18.5500
            6   C1x C    22.6100  -17.8500
            7   C1x C    25.1300  -20.4400
            8   C1x C    25.9700  -19.2500
            9   C1y C    25.1300  -18.1300
            10  C1c C    25.5500  -16.8000
            11  C1b C    26.9500  -16.8000
            12  C1a C    24.7800  -15.6800
            13  C1b C    27.6500  -15.6100
            14  C1b C    29.0500  -15.6100
            15  C1c C    29.7500  -14.4200
            16  C1a C    31.1500  -14.4200
            17  C1a C    23.8000  -17.1500
            18  C2b C    22.6100  -22.0500
            19  C2b C    21.3500  -22.8200
            20  C2y C    21.3500  -24.1500
            21  C1x C    20.1600  -24.8500
            22  C1y C    20.1600  -26.2500
            23  C1x C    21.3500  -26.9500
            24  C1x C    22.5400  -26.2500
            25  C2y C    22.5400  -24.8500
            26  C2a C    23.8000  -24.1500
            27  O1a O    18.9700  -26.9500
            28  C1a C    29.0500  -13.2300
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1 #Down
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    5  17 1 #Up
            19    3  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   25  26 2
            29   22  27 1 #Down
            30   15  28 1
///
ENTRY       D00189                      Drug
NAME        Pregnanediol (JAN);
            Diol (TN)
FORMULA     C21H36O2
EXACT_MASS  320.2715
MOL_WEIGHT  320.5093
REMARK      Same as: C05484
EFFICACY    Sebum secretion suppressant
DBLINKS     CAS: 80-92-2
            PubChem: 7847257
            ChEBI: 8387
            LigandBox: D00189
            NIKKAJI: J4.884D
ATOM        23
            1   C1x C    38.9736  -18.2180
            2   C1y C    38.9736  -19.5857
            3   C1x C    40.1580  -20.2695
            4   C1y C    41.3425  -19.5857
            5   C1z C    41.3425  -18.2180
            6   C1x C    40.1580  -17.5341
            7   C1x C    42.5270  -20.2695
            8   C1x C    43.7114  -19.5857
            9   C1y C    43.7114  -18.2180
            10  C1y C    42.5270  -17.5341
            11  C1y C    44.8959  -17.5341
            12  C1z C    44.8959  -16.1664
            13  C1x C    43.7114  -15.4825
            14  C1x C    42.5270  -16.1664
            15  C1x C    47.2648  -17.5341
            16  C1x C    47.2648  -16.1664
            17  C1y C    46.0804  -15.4825
            18  C1c C    46.0804  -14.1148
            19  C1a C    47.2688  -13.4287
            20  O1a O    44.8999  -13.4332
            21  C1a C    44.8959  -14.7987
            22  C1a C    41.3425  -16.8502
            23  O1a O    37.7891  -20.2695
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   18  20 1 #Up
            24   12  21 1 #Up
            25    5  22 1 #Up
            26    2  23 1 #Down
///
ENTRY       D00190                      Drug
NAME        Rutin hydrate (JAN);
            Rutin trihydrate
FORMULA     C27H30O16. 3H2O
EXACT_MASS  664.1851
MOL_WEIGHT  664.5633
REMARK      ATC code: C05CA01
            Chemical structure group: DG00302
EFFICACY    Vascular protectant
COMMENT     Bioflavonoid
            Rutin: major constituent of Forsythia fruit
DBLINKS     PubChem: 7847258
            ChEBI: 28527
            LigandBox: D00190
ATOM        46
            1   C8y C    26.8813  -14.0699
            2   C8x C    26.8813  -15.4563
            3   C8y C    28.0850  -16.1496
            4   C8x C    28.0850  -13.3767
            5   C8y C    29.2815  -14.0699
            6   C8y C    29.2756  -15.4563
            7   C8y C    30.4734  -16.1547
            8   C8y C    31.6770  -15.4666
            9   C8y C    31.6830  -14.0801
            10  O2x O    30.4852  -13.3817
            11  C8y C    32.8867  -13.3920
            12  C8x C    34.0807  -14.0936
            13  C8y C    35.2842  -13.4055
            14  C8y C    35.2904  -12.0192
            15  C8x C    34.0926  -11.3206
            16  C8x C    32.8888  -12.0089
            17  O1a O    28.0883  -17.5361
            18  O1a O    25.6811  -13.3760
            19  O5x O    30.4674  -17.5411
            20  O1a O    36.4940  -11.3309
            21  O1a O    36.4820  -14.1039
            22  O2a O    33.0132  -16.1648
            23  C1y C    34.4812  -17.4799
            24  O2x O    34.4775  -18.8573
            25  C1y C    35.6684  -19.5492
            26  C1y C    36.8632  -18.8637
            27  C1y C    36.8669  -17.4863
            28  C1y C    35.6758  -16.7944
            29  O1a O    35.6796  -15.4080
            30  O1a O    38.0695  -16.7963
            31  O1a O    38.0620  -19.5602
            32  C1b C    35.6648  -20.9356
            33  O2a O    34.4624  -21.6257
            34  C1y C    33.2634  -20.9292
            35  O2x O    33.2678  -19.5473
            36  C1y C    32.0691  -18.8509
            37  C1y C    30.8665  -19.5410
            38  C1y C    30.8627  -20.9274
            39  C1y C    32.0616  -21.6238
            40  C1a C    32.0727  -17.4645
            41  O1a O    29.6675  -18.8445
            42  O1a O    29.6601  -21.6175
            43  O1a O    32.0600  -23.0103
            44  O0  O    42.3500  -16.7300
            45  O0  O    42.3500  -16.7300
            46  O0  O    42.3500  -16.7300
BOND        47
            1     9  10 1
            2    13  21 1
            3    10   5 1
            4     8  22 1
            5    23  22 1 #Up
            6     9  11 1
            7     1   2 2
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 1
            16   28  23 1
            17    4   1 1
            18   28  29 1 #Down
            19   11  12 2
            20   27  30 1 #Up
            21   12  13 1
            22   26  31 1 #Down
            23   13  14 2
            24   25  32 1 #Up
            25   14  15 1
            26   32  33 1
            27   15  16 2
            28   34  33 1 #Up
            29   16  11 1
            30    5   6 1
            31    3  17 1
            32    6   7 1
            33    1  18 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  34 1
            40    7   8 1
            41   36  40 1 #Down
            42    7  19 2
            43   37  41 1 #Up
            44    8   9 2
            45   38  42 1 #Down
            46   14  20 1
            47   39  43 1 #Down
BRACKET     1    40.3200  -17.6400   40.3200  -15.8900
            1    43.0500  -15.8900   43.0500  -17.6400
            1  3
  ORIGINAL  1   44
  REPEAT    1   45  46
///
ENTRY       D00191                      Drug
NAME        Vitamin B12;
            Nascobal (TN)
FORMULA     C62H88CoN13O14PR
REMARK      Same as: C05776
EFFICACY    Supplement (vitamin B12)
DBLINKS     PubChem: 7847259
            ChEBI: 28911
ATOM        92
            1   Z   Co   28.7000  -14.9800 #+
            2   N2x N    27.3700  -13.7200
            3   N1y N    27.3700  -16.3800
            4   N2x N    30.1000  -13.7900
            5   N2x N    30.1000  -16.3800
            6   N5x N    30.8700  -25.1300
            7   C1z C    26.1800  -13.9300
            8   C2y C    27.6500  -12.5300
            9   C1y C    26.1800  -16.2400
            10  C2y C    27.5800  -17.6400
            11  C2y C    29.8200  -12.5300
            12  C2y C    31.3600  -13.8600
            13  C2y C    29.8200  -17.5700
            14  C2y C    31.2900  -16.1700
            15  C8y C    31.9900  -25.4800
            16  C8x C    30.1000  -26.1100
            17  C1z C    25.6200  -12.8100
            18  C1a C    24.9900  -14.2800
            19  C1y C    26.5300  -11.9700
            20  C2y C    28.7000  -12.1100
            21  C1y C    25.6200  -17.2900
            22  C1z C    26.5300  -18.2000
            23  C2y C    28.7000  -18.0600
            24  C1z C    30.9400  -11.9700
            25  C1y C    31.8500  -12.7400
            26  C2x C    31.7800  -15.0500
            27  C1y C    30.9400  -18.1300
            28  C1z C    31.8500  -17.2900
            29  C8y C    31.9900  -26.7400
            30  C8x C    33.0400  -24.9200
            31  N4y N    30.8700  -27.0900
            32  C1b C    22.7500  -12.8100
            33  C1a C    25.2700  -11.6200
            34  C1b C    26.5300  -10.7100
            35  C1a C    28.7000  -10.8500
            36  C1b C    24.2900  -17.4300
            37  C1b C    26.1100  -20.3700
            38  C1a C    27.3700  -20.9300
            39  C1a C    28.7000  -19.3200
            40  C1b C    30.9400  -10.7100
            41  C1a C    29.5400   -9.5900
            42  C1b C    33.1100  -12.7400
            43  C1b C    31.0800  -19.3900
            44  C1a C    33.0400  -17.0100
            45  C1a C    32.2700  -18.4800
            46  C8x C    33.0400  -27.3000
            47  C8y C    34.0900  -25.4800
            48  C1y C    25.2700  -29.2600
            49  C5a C    22.1200  -11.7600
            50  C1b C    25.4800  -10.0800
            51  C5a C    23.8700  -18.6200
            52  C1b C    24.9200  -20.7200
            53  C5a C    31.9900  -10.0800
            54  C1b C    33.6700  -11.6900
            55  C1b C    32.5500  -19.7400
            56  C8y C    34.0900  -26.7400
            57  C1a C    35.1400  -24.9200
            58  C1y C    24.8500  -28.0700
            59  O2x O    24.2200  -29.8900
            60  N1a N    20.9300  -11.6900
            61  O5a O    22.7500  -10.6400
            62  C5a C    25.4800   -8.8200
            63  N1a N    22.6100  -18.7600
            64  O5a O    24.6400  -19.5300
            65  C5a C    24.9200  -21.9800
            66  N1a N    31.9900   -8.8200
            67  O5a O    33.0400  -10.7100
            68  C5a C    34.9300  -11.6900
            69  C5a C    32.9700  -21.1400
            70  C1a C    35.1400  -27.3000
            71  C1y C    23.6600  -28.0700
            72  O1a O    25.6200  -27.1600
            73  C1y C    23.2400  -29.2600
            74  N1a N    24.4300   -8.1900
            75  O5a O    26.5300   -8.1900
            76  N1b N    23.8700  -22.6100
            77  O5a O    25.9700  -22.6100
            78  N1a N    35.5600  -10.5700
            79  O5a O    35.5600  -12.7400
            80  N1a N    31.9200  -21.8400
            81  O5a O    34.0900  -21.6300
            82  O2b O    22.9600  -27.0900
            83  C1b C    22.0500  -29.6800
            84  C1b C    23.8700  -23.8700
            85  P1b P    21.5600  -26.4600
            86  O1a O    21.7700  -30.9400
            87  C1c C    22.7500  -24.5700
            88  O2b O    22.7500  -25.8300
            89  O1c O    20.4400  -25.8300 #-
            90  O1c O    20.6500  -27.4400
            91  C1a C    21.6300  -23.8700
            92  R   R    33.8100  -14.4200
BOND        99
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99    1  92 1
///
ENTRY       D00192                      Drug
NAME        Phenylethyl alcohol (USP)
FORMULA     C8H10O
EXACT_MASS  122.0732
MOL_WEIGHT  122.1644
REMARK      Same as: C05853
EFFICACY    Antibacterial
DBLINKS     CAS: 60-12-8
            PubChem: 7847260
            ChEBI: 49000
            PDB-CCD: PEL
            LigandBox: D00192
            NIKKAJI: J1.924K
ATOM        9
            1   C8y C    24.0158  -19.9151
            2   C8x C    22.7903  -20.6155
            3   C8x C    24.0217  -18.5145
            4   C1b C    25.2181  -20.6212
            5   C8x C    21.5881  -19.9035
            6   C8x C    22.8079  -17.8141
            7   C1b C    26.4261  -19.9094
            8   C8x C    21.5939  -18.5028
            9   O1a O    27.6342  -20.6097
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     6   8 2
///
ENTRY       D00193                      Drug
NAME        Dexpanthenol (USP/INN);
            Panthenol (JAN);
            Ilopan (TN)
FORMULA     C9H19NO4
EXACT_MASS  205.1314
MOL_WEIGHT  205.2515
REMARK      Same as: C05944
            Therapeutic category: 3133
            ATC code: A11HA30 D03AX03 S01XA12
            Product: D00193<JP>
            Product (mixture): D07851<JP>
EFFICACY    Supplement (pantothenic acid), Muscarinic acetylcholine receptor agonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
DBLINKS     CAS: 81-13-0
            PubChem: 7847261
            ChEBI: 27373
            LigandBox: D00193
            NIKKAJI: J4.605A
ATOM        14
            1   O1a O    14.7700   -9.7300
            2   C1b C    15.9824   -9.0300
            3   C1d C    17.1949   -9.7300
            4   C1c C    18.4073   -9.0300
            5   C5a C    19.6197   -9.7300
            6   N1b N    20.8322   -9.0300
            7   C1b C    22.0446   -9.7300
            8   C1b C    23.2570   -9.0300
            9   C1b C    24.4695   -9.7300
            10  O1a O    25.6819   -9.0300
            11  C1a C    16.2049  -10.8599
            12  C1a C    18.1848  -10.8599
            13  O1a O    18.4073   -7.6300
            14  O5a O    19.6197  -11.1299
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 1
            11    3  12 1
            12    4  13 1 #Up
            13    5  14 2
///
ENTRY       D00194                      Drug
NAME        d-Limonene (JAN);
            Limonene
FORMULA     C10H16
EXACT_MASS  136.1252
MOL_WEIGHT  136.234
REMARK      Same as: C06099
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     CAS: 5989-27-5
            PubChem: 7847262
            ChEBI: 15382
            LigandBox: D00194
            NIKKAJI: J9.591E
ATOM        10
            1   C1y C    32.1300  -18.2000
            2   C2c C    32.1300  -19.6000
            3   C1x C    30.8700  -17.5000
            4   C1x C    33.3200  -17.5000
            5   C2a C    30.8700  -20.3000
            6   C1a C    33.3200  -20.3000
            7   C1x C    30.8700  -16.1000
            8   C2x C    33.3200  -16.1000
            9   C2y C    32.1300  -15.4000
            10  C1a C    32.1300  -14.0000
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       D00195                      Drug
NAME        Codeine (USP);
            Codeine hydrate
FORMULA     C18H21NO3. H2O
EXACT_MASS  317.1627
MOL_WEIGHT  317.3795
SOURCE      Papaver somniferum [TAX:3469]
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: R05DA04
            Chemical structure group: DG01076
            Product (DG01076): D02101<JP> D03580<US>
            Product (mixture): D11852<US> D11860<US>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 6059-47-8
            PubChem: 7847263
            LigandBox: D00195
            NIKKAJI: J244.866A
ATOM        23
            1   O0  O    32.4662  -13.2509
            2   C1z C    24.7589  -14.6309
            3   C8y C    24.7589  -13.3059
            4   C1y C    25.9444  -15.3282
            5   C1y C    23.6431  -15.2585
            6   C1x C    25.9444  -14.0033
            7   C8y C    23.6431  -12.6783
            8   C8y C    25.9444  -12.6783
            9   C1y C    27.0602  -14.6309
            10  C2x C    25.9444  -16.5835
            11  O2x O    22.3182  -13.9335
            12  C1y C    23.6431  -16.5835
            13  C1x C    28.1759  -14.0033
            14  C8y C    23.6431  -11.3533
            15  C1x C    27.0602  -13.3756
            16  C8x C    25.9444  -11.3533
            17  N1y N    28.1759  -15.3282
            18  C2x C    24.7589  -17.2808
            19  O1a O    22.5274  -17.2808
            20  C8x C    24.8286  -10.7257
            21  O2a O    22.5274  -10.7257
            22  C1a C    21.3419  -11.3533
            23  C1a C    29.5759  -15.3282
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 2
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20   21  22 1
            21    7  11 1
            22    9  15 1
            23   12  18 1
            24   13  17 1
            25   16  20 1
            26   17  23 1
///
ENTRY       D00196                      Drug
NAME        Physostigmine (USP);
            Eserine (TN)
FORMULA     C15H21N3O2
EXACT_MASS  275.1634
MOL_WEIGHT  275.3461
SOURCE      Physostigma venenosum [TAX:271807]
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C06535
            ATC code: S01EB05 V03AB19
            Chemical structure group: DG01132
EFFICACY    Acetylcholinesterase inhibitor (ophthalmic)
COMMENT     Reversible cholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 57-47-6
            PubChem: 7847264
            ChEBI: 27953
            LigandBox: D00196
            NIKKAJI: J4.579I
ATOM        20
            1   C1z C    26.2112  -14.1214
            2   C8y C    24.9526  -14.5409
            3   C1y C    27.0503  -15.2402
            4   C1x C    27.0503  -12.9326
            5   C1a C    25.3721  -13.0026
            6   C8y C    24.9526  -15.9395
            7   C8x C    23.6939  -13.8417
            8   N1y N    26.2112  -16.3591
            9   N1y N    28.3789  -14.8206
            10  C1x C    28.3789  -13.3522
            11  C8x C    23.6939  -16.6388
            12  C8y C    22.4353  -14.5409
            13  C1a C    26.6308  -17.6877
            14  C8x C    22.4353  -15.9395
            15  O7a O    21.2465  -13.8417
            16  C7a C    20.0578  -14.5409
            17  N1b N    18.8690  -13.8417
            18  O6a O    20.0578  -15.9395
            19  C1a C    17.6103  -14.5409
            20  C1a C    29.4977  -15.5899
BOND        22
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11    2   6 2
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    7  12 2
            18    8  13 1
            19   11  14 2
            20   12  15 1
            21   15  16 1
            22    9  20 1
///
ENTRY       D00197                      Drug
NAME        Reserpine (JP18/USP/INN);
            Apoplon (TN);
            Serpalan (TN)
FORMULA     C33H40N2O9
EXACT_MASS  608.2734
MOL_WEIGHT  608.6787
SOURCE      Rauvolfia serpentina [TAX:4060]
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
             DG01617  Catecholamine synthesis inhibitors
            Transporter inhibitor
             DG02867  ABCC2 inhibitor
REMARK      Same as: C06539
            ATC code: C02AA02
EFFICACY    Antihypertensive, Antipsychotic, Vesicular monoamine transporter inhibitor
COMMENT     Rauwolfia alkaloid
TARGET      SLC18A1 (VMAT1) [HSA:6570] [KO:K08155]
            SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
INTERACTION Transporter inhibition: ABCC2 [HSA:1244]
DBLINKS     CAS: 50-55-5
            PubChem: 7847265
            ChEBI: 28487
            LigandBox: D00197
            NIKKAJI: J1.359E
ATOM        44
            1   C8y C    14.4712  -16.7139
            2   C1y C    15.6688  -15.9949
            3   N1y N    15.6450  -14.5981
            4   C1x C    14.4234  -13.9204
            5   C1x C    13.2257  -14.6395
            6   C8y C    13.2496  -16.0363
            7   C1x C    16.8904  -16.6725
            8   C1y C    18.0881  -15.9534
            9   C1y C    18.0642  -14.5567
            10  C1x C    16.8426  -13.8791
            11  C1y C    19.3097  -16.6312
            12  C1y C    20.5073  -15.9121
            13  C1y C    20.4834  -14.5153
            14  C1x C    19.2619  -13.8377
            15  C8y C    12.1078  -17.0605
            16  C8y C    12.8175  -18.2549
            17  N4x N    14.2041  -18.0851
            18  C8x C    10.7110  -17.0780
            19  C8x C    10.0277  -18.2965
            20  C8y C    10.7374  -19.4908
            21  C8x C    12.1342  -19.4733
            22  O2a O    10.0560  -20.7064
            23  C1a C     8.6196  -20.7249
            24  C7a C    19.3337  -18.0495
            25  O7a O    21.6809  -13.7964
            26  O2a O    21.7479  -16.6001
            27  O6a O    18.1454  -18.7627
            28  O7a O    20.5478  -18.7233
            29  C1a C    22.9456  -15.8811
            30  C7a C    21.7268  -12.3802
            31  C8y C    22.8463  -11.6663
            32  O6a O    20.4439  -11.7073
            33  C8x C    24.0803  -12.3510
            34  C8y C    25.2781  -11.6321
            35  C8y C    25.2543  -10.2354
            36  C8y C    24.0202   -9.5506
            37  C8x C    22.8225  -10.2695
            38  O2a O    26.4520   -9.5164
            39  C1a C    25.1942   -7.4348
            40  O2a O    23.9964   -8.1538
            41  O2a O    26.4826  -12.3004
            42  C1a C    27.6825  -11.5800
            43  C1a C    21.7867  -17.9802
            44  C1a C    27.6838  -10.1999
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   15  16 1
            19   16  17 1
            20    1  17 1
            21   15  18 2
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   16  21 2
            26   20  22 1
            27   22  23 1
            28   11  24 1 #Up
            29   13  25 1 #Up
            30   12  26 1 #Down
            31   24  27 2
            32   24  28 1
            33   26  29 1
            34   25  30 1
            35   30  31 1
            36   30  32 2
            37   31  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   31  37 1
            43   35  38 1
            44   39  40 1
            45   36  40 1
            46   34  41 1
            47   41  42 1
            48   28  43 1
            49   38  44 1
///
ENTRY       D00198                      Drug
NAME        Rescinnamine (JAN/INN);
            Tsuruselpi S (TN)
FORMULA     C35H42N2O9
EXACT_MASS  634.289
MOL_WEIGHT  634.716
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
REMARK      Same as: C06540
            ATC code: C02AA01
EFFICACY    Antihypertensive
COMMENT     Rauwolfia alkaloid
INTERACTION  
DBLINKS     CAS: 24815-24-5
            PubChem: 7847266
            ChEBI: 28572
            LigandBox: D00198
            NIKKAJI: J3.476B
ATOM        46
            1   C8y C     8.8388   -4.7496
            2   C1y C    10.2358   -4.7496
            3   N1y N    10.9342   -3.5399
            4   C1x C    10.2358   -2.3300
            5   C1x C     8.8388   -2.3300
            6   C8y C     8.1403   -3.5399
            7   C1x C    10.9342   -5.9594
            8   C1y C    12.3312   -5.9594
            9   C1y C    13.0297   -4.7496
            10  C1x C    12.3312   -3.5399
            11  C1y C    13.0297   -7.1693
            12  C1y C    14.4266   -7.1693
            13  C1y C    15.1251   -5.9594
            14  C1x C    14.4266   -4.7496
            15  C8y C     6.6342   -3.8302
            16  C8y C     6.6278   -5.2196
            17  N4x N     7.9040   -5.7878
            18  C8x C     5.4276   -3.1263
            19  C8x C     4.2146   -3.8193
            20  C8y C     4.2083   -5.2085
            21  C8x C     5.4149   -5.9125
            22  O2a O     2.9983   -5.8999
            23  C1a C     1.7574   -5.1764
            24  C7a C    12.3202   -8.3977
            25  O7a O    16.5219   -5.9594
            26  O2a O    15.1361   -8.3977
            27  O6a O    10.9343   -8.3974
            28  O7a O    13.0143   -9.6003
            29  C1a C    12.3328  -10.7799
            30  C1a C    16.5330   -8.3977
            31  C7a C    17.2301   -4.7329
            32  C2b C    18.6174   -4.7331
            33  O6a O    16.5366   -3.5316
            34  C2b C    19.3229   -5.9553
            35  C8y C    20.7199   -5.9555
            36  C8x C    21.4174   -7.1640
            37  C8y C    22.8174   -7.1641
            38  C8y C    23.5175   -5.9518
            39  C8y C    22.8201   -4.7434
            40  C8x C    21.4201   -4.7432
            41  O2a O    24.9175   -5.9520
            42  C1a C    25.6177   -4.7397
            43  C1a C    24.9202   -3.5312
            44  O2a O    23.5202   -3.5310
            45  O2a O    23.5075   -8.3595
            46  C1a C    24.9197   -8.3598
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   15  16 1
            19   16  17 1
            20    1  17 1
            21   15  18 2
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   16  21 2
            26   20  22 1
            27   22  23 1
            28   11  24 1 #Up
            29   13  25 1 #Up
            30   12  26 1 #Down
            31   24  27 2
            32   24  28 1
            33   28  29 1
            34   26  30 1
            35   25  31 1
            36   31  32 1
            37   31  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   38  41 1
            47   41  42 1
            48   43  44 1
            49   39  44 1
            50   37  45 1
            51   45  46 1
///
ENTRY       D00199                      Drug
NAME        Ajmaline (JP18);
            Ajimalin (TN)
FORMULA     C20H26N2O2
EXACT_MASS  326.1994
MOL_WEIGHT  326.4326
SOURCE      Rauvolfia serpentina [TAX:4060]
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C06542
            ATC code: C01BA05
EFFICACY    Antiarrhythmic, Sodium channel blocker
COMMENT     Indole alkaloid
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 4360-12-7
            PubChem: 7847267
            ChEBI: 28462
            LigandBox: D00199
            NIKKAJI: J15.133E
ATOM        24
            1   C8x C    20.0200  -16.5900
            2   C8x C    20.0200  -17.9900
            3   C8x C    21.2324  -18.6900
            4   C8y C    22.4449  -17.9900
            5   C8y C    22.4449  -16.5900
            6   C8x C    21.2324  -15.8900
            7   N1y N    23.7764  -18.4226
            8   C1y C    24.5993  -17.2900
            9   C1z C    23.7764  -16.1574
            10  C1y C    25.9916  -17.1437
            11  N1y N    26.5610  -15.8647
            12  C1y C    25.7381  -14.7321
            13  C1x C    24.3458  -14.8784
            14  C1x C    27.2706  -17.7131
            15  C1y C    27.8400  -16.4341
            16  C1y C    29.1794  -16.2051
            17  C1y C    27.9005  -15.6357
            18  C1b C    30.5794  -16.2051
            19  C1y C    26.5329  -12.8581
            20  O1a O    29.1532  -14.9290
            21  C1y C    23.8464  -12.8674
            22  C1a C    23.7764  -19.8226
            23  O1a O    22.8030  -11.8971
            24  C1a C    31.2973  -17.4482
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   16  18 1 #Up
            22   12  19 1 #Up
            23   15  19 1 #Up
            24   17  20 1 #Down
            25    9  21 1 #Up
            26   21  19 1
            27    7  22 1
            28   21  23 1 #Down
            29   18  24 1
///
ENTRY       D00200                      Drug
NAME        Cianidanol (JAN/INN)
FORMULA     C15H14O6. H2O
EXACT_MASS  308.0896
MOL_WEIGHT  308.2833
EFFICACY    Liver function improving agent
DBLINKS     PubChem: 7847268
            LigandBox: D00200
ATOM        22
            1   C1y C    27.6787  -16.3391
            2   C8y C    28.8964  -15.6399
            3   O2x O    26.4668  -15.6282
            4   C1y C    27.6727  -17.7374
            5   C8x C    28.8964  -14.2415
            6   C8x C    30.1082  -16.3507
            7   C8y C    25.2491  -16.3274
            8   C1x C    26.4552  -18.4307
            9   O1a O    28.8788  -18.4424
            10  C8y C    30.1142  -13.5423
            11  C8x C    31.3260  -15.6515
            12  C8y C    25.2432  -17.7315
            13  C8x C    24.0430  -15.6225
            14  C8y C    31.3260  -14.2474
            15  O1a O    30.1142  -12.1499
            16  C8y C    24.0430  -18.4250
            17  C8y C    22.8310  -16.3274
            18  O1a O    32.5380  -13.5540
            19  C8x C    22.8310  -17.7315
            20  O1a O    24.0430  -19.8233
            21  O1a O    21.6192  -15.6341
            22  O0  O    33.1800  -17.6400
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    8  12 1
            22   11  14 2
            23   17  19 2
///
ENTRY       D00201                      Drug
NAME        Tetracycline (JAN/USP/INN);
            Sumycin (TN)
FORMULA     C22H24N2O8
EXACT_MASS  444.1533
MOL_WEIGHT  444.4346
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C06570
            ATC code: A01AB13 D06AA04 J01AA07 S01AA09 S02AA08 S03AA02
            Chemical structure group: DG00005
            Product (DG00005): D02122<JP/US>
EFFICACY    Antibacterial, Amebicide, Antirickettsial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 60-54-8
            PubChem: 7847269
            ChEBI: 27902
            PDB-CCD: TAC
            LigandBox: D00201
            NIKKAJI: J209.316B
ATOM        32
            1   C1y C    26.1736  -17.5845
            2   C1z C    26.1561  -18.9842
            3   C1x C    24.9730  -16.8757
            4   C1y C    27.3977  -16.9051
            5   C2y C    24.9438  -19.6696
            6   C5x C    27.3568  -19.6988
            7   O1a O    26.1385  -20.3782
            8   C1y C    23.7548  -17.5611
            9   C2y C    28.5925  -17.6197
            10  N1c N    27.4152  -15.5052
            11  C2y C    23.7431  -18.9608
            12  O1a O    24.9378  -21.0751
            13  C2y C    28.5750  -19.0194
            14  O5x O    27.4034  -21.0985
            15  C1z C    22.5424  -16.8582
            16  O1a O    29.8166  -16.9403
            17  C1a C    28.6393  -14.8201
            18  C1a C    26.2146  -14.7849
            19  C5x C    22.5307  -19.6579
            20  C5a C    29.7756  -19.7340
            21  C8y C    21.3301  -17.5551
            22  C1a C    22.5482  -15.4585
            23  C8y C    21.3241  -18.9550
            24  O5x O    22.5307  -21.0635
            25  N1a N    30.9997  -19.0546
            26  O5a O    29.7581  -21.1396
            27  C8x C    20.1177  -16.8523
            28  C8y C    20.1177  -19.6579
            29  C8x C    18.8995  -17.5551
            30  C8x C    18.8995  -18.9550
            31  O1a O    20.1234  -21.0576
            32  O1a O    21.3300  -16.1582
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    8  11 1
            32    9  13 2
            33   21  23 1
            34   29  30 2
            35   15  32 1 #Up
///
ENTRY       D00202                      Drug
NAME        Nystatin (JP18/USP/INN);
            Mycostatin (TN)
  ABBR      NYT
FORMULA     C47H75NO17
EXACT_MASS  925.5035
MOL_WEIGHT  926.0949
SEQUENCE    0 Mak  1 Mtk  2 Mtd  3 Mad  4 Mae  5 Mad  6 Mad  7 Mad  8 Mad
            9 Mak  10 Mak  11 Mtk  12 Man  13 Mak  14 Mae  15 Mak  16 Mak
            17 Mak  18 Man
  TYPE      PK
SOURCE      Streptomyces noursei [TAX:1971]
REMARK      Same as: C06572
            ATC code: A07AA02 D01AA01 G01AA01
            Product: D00202<US>
            Product (mixture): D10299<US>
EFFICACY    Antibiotic, Antifungal
  DISEASE   Candidiasis [DS:H00363]
COMMENT     Polyene
TARGET      Ergosterol
DBLINKS     CAS: 1400-61-9
            PubChem: 7847270
            ChEBI: 7660
            LigandBox: D00202
            NIKKAJI: J9.846I
ATOM        65
            1   C1y C    34.7629  -15.2796
            2   O2a O    34.7629  -16.6820
            3   C1y C    33.5512  -14.5784
            4   O2x O    35.9745  -14.5784
            5   C1c C    33.5512  -17.3830
            6   C1y C    33.5443  -13.1762
            7   O1a O    32.3326  -15.2865
            8   C1y C    35.9745  -13.1762
            9   C1b C    33.5512  -18.7853
            10  C2b C    32.3871  -16.7090
            11  C1y C    34.7629  -12.4750
            12  N1a N    32.3326  -12.4819
            13  C1a C    37.1862  -12.4750
            14  C1c C    34.7696  -19.4863
            15  C2b C    31.1754  -17.4171
            16  O1a O    34.7629  -11.0728
            17  C1c C    34.7696  -20.8887
            18  O1a O    35.9813  -18.7853
            19  C2b C    29.9570  -16.7159
            20  C1c C    33.5579  -21.5899
            21  C6a C    35.9813  -21.5830
            22  C2b C    28.7453  -17.4171
            23  C1b C    32.3462  -20.8954
            24  O1a O    33.5648  -22.9854
            25  O6a O    35.9882  -22.9854
            26  O6a O    37.1999  -20.8818
            27  C2b C    27.5336  -16.7159
            28  C5a C    31.1414  -21.5966
            29  C2b C    26.3152  -17.4171
            30  C1b C    29.9297  -20.9024
            31  O5a O    31.1414  -22.9990
            32  C2b C    25.1035  -16.7226
            33  C1c C    28.7180  -21.6035
            34  C2b C    23.8918  -17.4238
            35  C1c C    27.5063  -20.9091
            36  O1a O    28.7180  -23.0057
            37  C1b C    22.6732  -16.7226
            38  C1b C    26.2947  -21.6103
            39  O1a O    27.5063  -19.5069
            40  C1b C    21.4615  -17.4238
            41  C1b C    25.0830  -20.9160
            42  C2b C    20.2500  -16.7226
            43  C1c C    23.8713  -21.6172
            44  C2b C    19.0314  -17.4307
            45  C1b C    22.6665  -20.9227
            46  O1a O    23.8782  -23.0194
            47  C2b C    17.8197  -16.7295
            48  C1c C    21.4548  -21.6239
            49  C2b C    16.6080  -17.4307
            50  C1b C    20.2431  -20.9296
            51  O1a O    21.4548  -23.0263
            52  C1c C    15.3896  -16.7295
            53  C1c C    19.0314  -21.6308
            54  C1c C    14.1780  -17.4374
            55  C1a C    15.3896  -15.3272
            56  C1b C    17.8197  -20.9363
            57  O1a O    19.0383  -23.0330
            58  C1c C    14.1780  -18.8329
            59  O1a O    12.9663  -16.7363
            60  C7a C    16.6080  -21.6375
            61  C1c C    15.3964  -19.5341
            62  C1a C    12.9663  -19.5408
            63  O7a O    15.3964  -20.9363
            64  O6a O    16.6150  -23.0397
            65  C1a C    16.6080  -18.8329
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    8  13 1 #Up
            13    9  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 1
            28   27  29 2
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 1
            39   37  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   47  49 2
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 1
            57   54  58 1
            58   54  59 1
            59   56  60 1
            60   58  61 1
            61   58  62 1
            62   60  63 1
            63   60  64 2
            64   61  65 1
            65    8  11 1
            66   61  63 1
///
ENTRY       D00203                      Drug
NAME        Amphotericin B (JP18/USP/INN);
            Ambisome (TN);
            Amphotec (TN);
            Fungizone (TN)
  ABBR      AMB
FORMULA     C47H73NO17
EXACT_MASS  923.4879
MOL_WEIGHT  924.079
SEQUENCE    0 Mak  1 Mtk  2 Mtd  3 Mad  4 Mad  5 Mad  6 Mad  7 Mad  8 Mad
            9 Mak  10 Mak  11 Mtk  12 Man  13 Mak  14 Mak  15 Mae  16 Mak
            17 Mak  18 Man
  TYPE      PK
SOURCE      Streptomyces nodosus [TAX:40318]
REMARK      Same as: C06573
            Therapeutic category: 6173
            ATC code: A01AB04 A07AA07 G01AA03 J02AA01
            Product: D00203<JP/US>
EFFICACY    Antibiotic, Antifungal, Cell membrane function inhibitor
  DISEASE   Visceral leishmaniasis [DS:H00359]
            Aspergillosis [DS:H01328]
            Cryptococcosis [DS:H00364]
            North American blastomycosis [DS:H01501]
            Systemic candidiasis [DS:H00363]
            Coccidioidomycosis [DS:H01319]
            Histoplasmosis [DS:H01062]
            Zygomycosis [DS:H01503]
            Mucormycosis [DS:H02033]
            Sporotrichosis [DS:H01499]
COMMENT     Polyene
TARGET      Ergosterol
INTERACTION  
DBLINKS     CAS: 1397-89-3
            PubChem: 7847271
            ChEBI: 2682
            LigandBox: D00203
            NIKKAJI: J3.666H
ATOM        65
            1   C1y C    30.5612  -15.1927
            2   C1y C    31.7786  -14.4858
            3   O2x O    29.3393  -14.4916
            4   C1b C    30.5612  -16.5890
            5   C1y C    31.7786  -13.0895
            6   C6a C    32.9945  -15.1869
            7   C1z C    29.3393  -13.0895
            8   C1c C    29.3510  -17.2901
            9   C1x C    30.5612  -12.3884
            10  O1a O    32.9886  -12.3826
            11  O6a O    32.9945  -16.5890
            12  O6a O    34.2047  -14.4858
            13  C1b C    28.1349  -12.3943
            14  O2a O    29.3568  -18.6922
            15  C2b C    28.1466  -16.6007
            16  C1c C    26.9246  -13.0952
            17  C1y C    28.1466  -19.3992
            18  C2b C    26.9363  -17.2959
            19  C1b C    25.7075  -12.4001
            20  O1a O    26.9246  -14.4975
            21  C1y C    28.1525  -20.8083
            22  O2x O    26.9363  -18.6982
            23  C2b C    25.7261  -16.6136
            24  C1c C    24.4973  -13.1012
            25  C1y C    26.9423  -21.5096
            26  O1a O    29.3698  -21.4965
            27  C1y C    25.7261  -19.3992
            28  C2b C    24.5090  -17.3147
            29  C1c C    23.2872  -12.4060
            30  O1a O    24.5032  -14.5033
            31  C1y C    25.7261  -20.8083
            32  N1a N    26.9423  -22.9115
            33  C1a C    24.5032  -18.7109
            34  C2b C    23.2988  -16.6194
            35  C1b C    22.0828  -13.1140
            36  O1a O    24.5090  -21.5153
            37  C2b C    22.0945  -17.3206
            38  C1b C    20.8654  -12.4187
            39  C2b C    20.8843  -16.6253
            40  C1c C    19.6552  -13.1200
            41  C2b C    19.6669  -17.3264
            42  C1b C    18.4450  -12.4247
            43  O1a O    19.6552  -14.5219
            44  C2b C    18.4567  -16.6311
            45  C1c C    17.2348  -13.1257
            46  C2b C    17.2465  -17.3323
            47  C1b C    16.0234  -12.4304
            48  O1a O    17.2407  -14.5279
            49  C2b C    16.0422  -16.6369
            50  C7a C    14.8132  -13.1317
            51  C2b C    14.8190  -17.3381
            52  O7a O    13.6030  -12.4364
            53  O6a O    14.8132  -14.5336
            54  C2b C    13.6089  -16.6428
            55  C1c C    12.3927  -13.1374
            56  C2b C    12.3986  -17.3440
            57  C1c C    12.3927  -14.5396
            58  C1a C    11.1755  -12.4364
            59  C1c C    11.1755  -16.6428
            60  C1c C    11.1755  -15.2408
            61  C1a C    13.4689  -15.3808
            62  C1a C     9.9736  -17.3440
            63  O1a O     9.9736  -14.5396
            64  O1a O    23.2799  -10.9903
            65  O1a O    29.3393  -11.5495
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1 #Up
            14    8  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 2
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Up
            33   28  34 1
            34   29  35 1
            35   31  36 1 #Down
            36   34  37 2
            37   35  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   42  45 1
            45   44  46 2
            46   45  47 1
            47   45  48 1 #Up
            48   46  49 1
            49   47  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   52  55 1
            55   54  56 2
            56   55  57 1
            57   55  58 1 #Down
            58   56  59 1
            59   57  60 1
            60   57  61 1 #Down
            61   59  62 1 #Down
            62   60  63 1 #Up
            63    7   9 1
            64   27  31 1
            65   59  60 1
            66   29  64 1 #Up
            67    7  65 1 #Up
///
ENTRY       D00204                      Drug
NAME        Ampicillin (USP/INN);
            Anhydrous ampicillin (JP18);
            Omnipen (TN)
FORMULA     C16H19N3O4S
EXACT_MASS  349.1096
MOL_WEIGHT  349.4048
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C06574
            ATC code: J01CA01 S01AA19
            Chemical structure group: DG00517
            Product (DG00517): D01251<JP/US> D02119<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 69-53-4
            PubChem: 7847272
            ChEBI: 28971
            PDB-CCD: AIC
            LigandBox: D00204
            NIKKAJI: J4.515B
ATOM        24
            1   C1y C    28.4025  -14.8702
            2   C5x C    28.4025  -16.2751
            3   N1y N    29.8073  -16.2751
            4   C1y C    29.8073  -14.8702
            5   C1y C    31.1418  -16.6964
            6   C1z C    31.9845  -15.5725
            7   S2x S    31.1418  -14.4487
            8   C1a C    32.9680  -16.5559
            9   C1a C    32.9680  -14.5892
            10  C6a C    31.6334  -18.0309
            11  O6a O    33.0381  -18.0309
            12  O6a O    30.7905  -19.1546
            13  N1b N    27.2084  -14.1678
            14  C5a C    26.0144  -14.8702
            15  O5x O    27.2084  -16.9774
            16  O5a O    26.0144  -16.2751
            17  C1c C    24.7949  -14.1727
            18  C8y C    23.6026  -14.8679
            19  N1a N    24.7949  -12.7715
            20  C8x C    22.3890  -14.1673
            21  C8x C    21.1757  -14.8679
            22  C8x C    21.1757  -16.2692
            23  C8x C    22.3890  -16.9698
            24  C8x C    23.6026  -16.2692
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
///
ENTRY       D00205                      Drug
NAME        Oxytetracycline (JAN/USP/INN);
            Oxytetracycline dihydrate;
            Terramycin (TN)
FORMULA     C22H24N2O9. 2H2O
EXACT_MASS  496.1693
MOL_WEIGHT  496.4645
SOURCE      Streptomyces rimosus [TAX:1927]
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: D06AA03 G01AA07 J01AA06 S01AA04
            Chemical structure group: DG00397
            Product (DG00397): D01596<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 6153-64-6
            PubChem: 7847273
            LigandBox: D00205
ATOM        35
            1   C1y C    23.5228  -17.1261
            2   C1z C    23.4995  -18.5006
            3   C1y C    22.3405  -16.4272
            4   C1y C    24.7225  -16.4505
            5   C2y C    22.3112  -19.1762
            6   C5x C    24.6818  -19.2054
            7   O1a O    23.4878  -19.8693
            8   C1y C    21.1349  -17.1028
            9   O1a O    22.3288  -14.7610
            10  C2y C    25.8990  -17.1553
            11  N1c N    24.7400  -15.0760
            12  C2y C    21.1232  -18.4773
            13  O1a O    22.2996  -20.5566
            14  C2y C    25.8814  -18.5355
            15  O5x O    24.7284  -20.5799
            16  C1z C    19.9467  -16.4038
            17  O1a O    27.1104  -16.4854
            18  C1a C    25.9456  -14.4004
            19  C1a C    24.6817  -13.4103
            20  C5x C    19.9350  -19.1645
            21  C5a C    27.0696  -19.2403
            22  C8y C    18.7470  -17.0911
            23  C1a C    19.9526  -14.6095
            24  C8y C    18.7411  -18.4715
            25  O5x O    19.9293  -20.5449
            26  N1a N    28.2693  -18.5705
            27  O5a O    27.1163  -20.6206
            28  C8x C    17.5530  -16.4038
            29  C8y C    17.5530  -19.1588
            30  C8x C    16.3591  -17.0911
            31  C8x C    16.3591  -18.4715
            32  O1a O    17.5588  -20.5390
            33  O1a O    18.7342  -15.7038
            34  O0  O    32.6282  -17.4422
            35  O0  O    32.6282  -17.4422
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up
BRACKET     1    30.9400  -18.4800   30.9400  -16.4500
            1    33.3900  -16.4500   33.3900  -18.4800
            1  2
  ORIGINAL  1   36
  REPEAT    1   37
///
ENTRY       D00206                      Drug
NAME        Imipenem (USP);
            Imipenem hydrate (JP18)
FORMULA     C12H17N3O4S. H2O
EXACT_MASS  317.1045
MOL_WEIGHT  317.3614
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Chemical structure group: DG01212
            Product (mixture): D00344<JP/US> D11621<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, carbapenem
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 74431-23-5
            PubChem: 7847274
            LigandBox: D00206
            NIKKAJI: J245.506D
ATOM        21
            1   C1y C     5.3167  -12.6756
            2   C5x C     5.3167  -14.0336
            3   N1y N     6.6068  -14.0336
            4   C1y C     6.6068  -12.6756
            5   C2y C     7.8969  -14.4410
            6   C2y C     8.7118  -13.3546
            7   C1x C     7.8969  -12.2682
            8   C6a C     8.3044  -15.7311
            9   O6a O     9.6624  -15.7311
            10  O6a O     7.5574  -16.8176
            11  C1c C     4.1054  -11.9762
            12  C1a C     2.8940  -12.6756
            13  O5x O     4.1054  -14.7330
            14  O1a O     4.1057  -10.5620
            15  S2a S    10.0799  -13.3549
            16  C1b C    10.7737  -12.1540
            17  C1b C    12.1798  -12.1542
            18  N1b N    12.8690  -10.9613
            19  C2b C    14.2797  -10.9615
            20  N2a N    14.9679   -9.7706
            21  O0  O    14.7000  -14.2800
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15   11  14 1 #Up
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
///
ENTRY       D00208                      Drug
NAME        Mitomycin (USP/INN);
            Mitomycin C (JP18);
            MMC;
            Jelmyto (TN);
            Mitomycin (TN);
            Muamycin (TN)
FORMULA     C15H18N4O5
EXACT_MASS  334.1277
MOL_WEIGHT  334.3272
SOURCE      Streptomyces caespitosus [TAX:53502]
REMARK      Same as: C06681
            Therapeutic category: 4231
            ATC code: L01DC03
            Product: D00208<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Glaucoma [DS:H00612]
            Upper tract urothelial cancer [DS:H00022]
            Adenocarcinoma of the stomach or pancreas [DS:H00018 H00019]
COMMENT     DNA synthesis inhibitor
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 50-07-7
            PubChem: 7847275
            ChEBI: 27504
            LigandBox: D00208
            NIKKAJI: J64.512E
ATOM        24
            1   C1z C    26.7153  -18.5085
            2   N1y N    25.8935  -19.6917
            3   C1y C    28.0734  -18.9398
            4   C1y C    25.8935  -17.3777
            5   C2y C    24.5646  -19.2603
            6   C1x C    26.7445  -20.7467
            7   C1y C    28.0967  -20.3444
            8   N1x N    29.3090  -19.6509
            9   C2y C    24.5646  -17.8557
            10  C1b C    26.3074  -16.0547
            11  C5x C    23.3581  -19.9714
            12  C5x C    23.3581  -17.1213
            13  O7a O    25.3573  -15.0289
            14  C2y C    22.1049  -19.2953
            15  O5x O    23.3581  -21.3645
            16  C2y C    22.0875  -17.8674
            17  O5x O    23.3990  -15.7574
            18  C7a C    25.7537  -13.6360
            19  C1a C    20.8694  -20.0006
            20  N1a N    20.8694  -17.1796
            21  N1a N    27.1700  -13.3270
            22  O6a O    24.8443  -12.5926
            23  O2a O    27.4153  -17.2960
            24  C1a C    28.8400  -16.6662
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22    5   9 2
            23    6   7 1
            24    7   8 1
            25   14  16 2
            26    1  23 1 #Down
            27   23  24 1
///
ENTRY       D00209                      Drug
NAME        Griseofulvin (JAN/USP/INN);
            Gris-peg (TN);
            Grisactin V (TN)
FORMULA     C17H17ClO6
EXACT_MASS  352.0714
MOL_WEIGHT  352.7663
SOURCE      Penicillium griseofulvum [TAX:5078], Penicillium raistrickii [TAX:69783], Penicillium nigricans [TAX:121612]
REMARK      Same as: C06686
            ATC code: D01AA08 D01BA01
            Product: D00209<US>
EFFICACY    Antifungal, Mitosis inhibitor
  DISEASE   Ringworm infection [DS:H01316]
COMMENT     natural product
TARGET      TUBB [KO:K07375]
INTERACTION  
DBLINKS     CAS: 126-07-8
            PubChem: 7847276
            ChEBI: 27779
            LigandBox: D00209
            NIKKAJI: J4.418K
ATOM        24
            1   C8x C    25.7925  -19.8223
            2   C8y C    25.7925  -21.2248
            3   C8y C    27.0071  -21.9261
            4   C8y C    28.2218  -21.2248
            5   C8y C    28.2218  -19.8223
            6   C8y C    27.0071  -19.1210
            7   O2x O    29.5558  -21.6582
            8   C1z C    30.3802  -20.5236
            9   C5x C    29.5558  -19.3889
            10  C1y C    31.0814  -21.7382
            11  C1x C    32.4840  -21.7382
            12  C5x C    33.1853  -20.5236
            13  C2x C    32.4840  -19.3089
            14  C2y C    31.0814  -19.3089
            15  O2a O    27.0071  -17.7186
            16  C1a C    25.7757  -17.0074
            17  O2a O    24.5779  -21.9261
            18  C1a C    23.3802  -21.2345
            19  X   Cl   27.0071  -23.3285
            20  O5x O    29.5558  -17.9863
            21  O2a O    31.0814  -17.9064
            22  C1a C    32.2644  -17.2235
            23  O5x O    34.5585  -20.5236
            24  C1a C    31.0814  -23.1407
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14    8  14 1
            15    6  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19    3  19 1
            20    9  20 2
            21   14  21 1
            22   21  22 1
            23   12  23 2
            24    8   9 1 #Up
            25    8   7 1 #Down
            26   10  24 1 #Up
///
ENTRY       D00210                      Drug
NAME        Norfloxacin (JP18/USP/INN);
            Noroxin (TN)
FORMULA     C16H18FN3O3
EXACT_MASS  319.1332
MOL_WEIGHT  319.3308
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C06687
            Therapeutic category: 1319 6241
            ATC code: J01MA06 S01AE02
            Chemical structure group: DG00620
            Product (DG00620): D00210<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP1A2 [HSA:1544]
DBLINKS     CAS: 70458-96-7
            PubChem: 7847277
            ChEBI: 100246
            LigandBox: D00210
            NIKKAJI: J1.144D
ATOM        23
            1   C8y C    22.6983  -16.5436
            2   C8y C    22.6983  -15.1538
            3   N4y N    23.9247  -17.2386
            4   C8x C    21.4721  -17.2386
            5   C8y C    23.9247  -14.4530
            6   C8x C    21.4721  -14.4530
            7   C8x C    25.1509  -16.5436
            8   C1b C    23.9188  -18.6458
            9   C8y C    20.2516  -16.5436
            10  C8y C    25.1509  -15.1538
            11  O5x O    23.9188  -13.0399
            12  C8y C    20.2516  -15.1538
            13  C1a C    22.7042  -19.3349
            14  N1y N    19.0428  -17.2210
            15  C6a C    26.3654  -14.4414
            16  X   F    19.0428  -14.4707
            17  C1x C    17.8398  -16.5202
            18  C1x C    19.0428  -18.6050
            19  O6a O    27.5859  -15.1421
            20  O6a O    26.3597  -13.0283
            21  C1x C    16.6370  -17.2210
            22  C1x C    17.8457  -19.2998
            23  N1x N    16.6370  -18.6108
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1
///
ENTRY       D00211                      Drug
NAME        Rifampin (USP);
            Rifampicin (JP18/INN);
            Rifadin (TN);
            Rimactane (TN)
  ABBR      RIF
FORMULA     C43H58N4O12
EXACT_MASS  822.4051
MOL_WEIGHT  822.9402
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
             DG03195  UGT inducer
            Transporter inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Same as: C06688
            Therapeutic category: 6164
            ATC code: J04AB02
            Chemical structure group: DG00639
            Product (DG00639): D00211<JP/US>
EFFICACY    Antibacterial, RNA polymerase inhibitor
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Semisynthetic analog of Rifamycin [DR:D02549]
TARGET      DNA-directed RNA polymerase subunit beta [KO:K03043 K03046]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
            Transporter induction: ABCB1 [HSA:5243]
            Transporter inhibition: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
            Enzyme induction: UGT [KO:K00699]
DBLINKS     CAS: 13292-46-1
            PubChem: 7847278
            ChEBI: 28077
            PDB-CCD: RFP
            LigandBox: D00211
            NIKKAJI: J2.736G
ATOM        59
            1   C1c C    22.1075  -19.5906
            2   C1c C    22.1075  -21.0113
            3   O1a O    24.4754  -20.9437
            4   C1c C    24.4754  -19.5906
            5   C1c C    23.2576  -18.9141
            6   C2b C    26.7756  -19.5906
            7   C1c C    25.6255  -18.9141
            8   C5a C    27.9933  -21.6879
            9   C2c C    29.1435  -21.0113
            10  C2b C    29.1435  -19.5906
            11  C2b C    27.9933  -18.9141
            12  C1a C    25.6255  -17.5610
            13  C1a C    23.2576  -17.5610
            14  O1a O    20.9574  -18.9141
            15  C1a C    30.2936  -21.6879
            16  O5a O    26.8432  -21.0113
            17  N1b N    27.9933  -23.3116
            18  C1c C    20.9574  -21.6879
            19  O7a O    19.8073  -21.0113
            20  C1c C    20.9574  -23.3116
            21  C8y C    26.8432  -23.9881
            22  C8y C    26.8432  -25.3412
            23  C8y C    25.6255  -23.3116
            24  C8y C    24.4754  -23.9881
            25  C8y C    24.4754  -25.3412
            26  C8y C    25.6255  -26.0177
            27  C8y C    23.3252  -23.3116
            28  C8y C    22.1075  -23.9881
            29  C8y C    22.1075  -25.3412
            30  C8y C    23.3252  -26.0177
            31  O1a O    25.6255  -21.9585
            32  O1a O    23.3252  -21.9585
            33  C1a C    20.9574  -19.9289
            34  C7a C    18.5895  -20.3348
            35  C1a C    17.4394  -21.0113
            36  O6a O    18.5895  -18.9817
            37  C1c C    19.8073  -23.9881
            38  O2a O    18.6571  -23.3116
            39  C2b C    19.8073  -25.3412
            40  C1a C    19.8073  -22.3644
            41  C1a C    17.5070  -23.9881
            42  C2b C    18.6571  -26.0177
            43  O2a O    18.6571  -27.3708
            44  O2x O    20.9574  -26.0177
            45  C1z C    20.9574  -27.3708
            46  C5x C    23.3252  -27.3708
            47  C1a C    20.9574  -28.7238
            48  C1a C    22.1075  -22.6350
            49  O1a O    25.6255  -27.3708
            50  O5x O    24.4077  -28.0473
            51  C2b C    28.0244  -26.0366
            52  N2b N    29.2227  -25.3581
            53  N1y N    30.3970  -26.0493
            54  C1x C    30.3852  -27.4400
            55  C1x C    31.5917  -28.1502
            56  N1y N    32.8100  -27.4606
            57  C1x C    32.8218  -26.0699
            58  C1x C    31.6154  -25.3596
            59  C1a C    34.0220  -28.1742
BOND        63
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   22  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   53  58 1
            63   56  59 1
///
ENTRY       D00212                      Drug
NAME        Vancomycin (USP);
            Vancocin (TN)
FORMULA     C66H75Cl2N9O24
EXACT_MASS  1447.4302
MOL_WEIGHT  1449.2536
SOURCE      Amycolatopsis orientalis [TAX:31958], Streptomyces orientalis [TAX:31958]
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
REMARK      Same as: C06689
            ATC code: A07AA09 J01XA01 S01AA28
            Chemical structure group: DG00086
            Product (DG00086): D00212<US> D00926<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Natural product
            Glycopeptide
            Vancomycin makes complex formation with D-alanyl-D-alanine of Peptidoglycan, and inhibites cross-link between protein and peptideglycan.
TARGET      peptidoglycan (D-Ala-D-Ala)
INTERACTION  
DBLINKS     CAS: 1404-90-6
            PubChem: 7847279
            ChEBI: 28001
            LigandBox: D00212
            NIKKAJI: J34.275K
ATOM        101
            1   C1y C    22.1523  -23.0181
            2   C1x C    22.1616  -21.6755
            3   O2x O    23.3049  -23.6865
            4   C1z C    23.3233  -21.0234
            5   C1y C    24.4667  -23.0342
            6   C1y C    24.4759  -21.6916
            7   C1a C    22.3951  -19.9369
            8   N1a N    24.2867  -19.9500
            9   C1a C    25.6267  -23.7026
            10  O1a O    25.6451  -21.0396
            11  C8y C    19.9288  -18.7446
            12  C8y C    21.0859  -18.0770
            13  C8y C    18.7713  -18.0843
            14  O2a O    19.9371  -20.0799
            15  C8x C    21.0786  -16.7343
            16  O2x O    22.2358  -18.7373
            17  C8x C    18.7640  -16.7491
            18  O2x O    17.6068  -18.7373
            19  C1y C    18.7766  -21.8455
            20  C8y C    19.9139  -16.0667
            21  C8y C    23.4004  -18.0696
            22  C8y C    16.4420  -18.0770
            23  C1y C    18.7766  -23.1881
            24  O2x O    17.6121  -21.1779
            25  C1y C    19.9467  -13.9511
            26  C8y C    23.4004  -16.7343
            27  C8x C    24.5577  -18.7298
            28  C8y C    15.2849  -18.7373
            29  C8x C    16.4346  -16.7343
            30  C1y C    17.6268  -23.8707
            31  C1y C    16.4474  -21.8604
            32  C5x C    21.0265  -13.2760
            33  N1x N    18.7270  -13.2833
            34  C8x C    24.5577  -16.0591
            35  X   Cl   22.2358  -16.0518
            36  C8x C    25.7075  -18.0696
            37  C8x C    14.1275  -18.0843
            38  X   Cl   15.2774  -20.0726
            39  C8x C    15.2701  -16.0667
            40  C1y C    16.4546  -23.2105
            41  O1a O    17.6194  -25.1986
            42  N1x N    22.1913  -13.9511
            43  O5x O    21.0192  -11.9407
            44  C5x C    17.5695  -13.9584
            45  C8y C    25.7075  -16.7343
            46  C8y C    14.1203  -16.7491
            47  O1a O    15.2899  -23.8632
            48  C1y C    23.3411  -13.2760
            49  C1y C    16.4124  -13.2909
            50  O5x O    17.5623  -15.2937
            51  C1y C    26.8574  -16.0518
            52  C1y C    12.9555  -16.0667
            53  C8y C    23.2785  -11.9407
            54  C5x C    24.4983  -13.9435
            55  N1x N    15.2552  -13.9660
            56  C1y C    26.8499  -13.9511
            57  O1a O    28.0146  -16.7270
            58  C1y C    12.9481  -13.9733
            59  O1a O    11.7908  -16.7343
            60  C8x C    24.5058  -11.2729
            61  C8x C    22.1840  -11.2729
            62  N1x N    25.6554  -13.2685
            63  C5x C    14.1054  -13.2982
            64  C5x C    28.0073  -13.2760
            65  N1b N    11.7834  -13.3057
            66  C8y C    24.5058   -9.9303
            67  C8x C    22.1840   -9.9376
            68  O5x O    14.1678  -11.9629
            69  N1x N    27.9998  -11.9407
            70  O5x O    29.1645  -13.9511
            71  C5a C    10.6261  -13.9660
            72  C8y C    25.6703   -9.2774
            73  C8y C    23.3411   -9.2625
            74  C1y C    26.8350  -11.2729
            75  C1c C     9.4688  -13.2982
            76  O5a O    10.6187  -15.3010
            77  C8y C    26.8277   -9.9376
            78  C8y C    25.6630   -7.9347
            79  C6a C    29.0755   -9.9897
            80  C1b C     9.4615  -11.9629
            81  N1b N     8.3041  -13.9584
            82  C8x C    27.9849   -9.2625
            83  C8x C    26.8129   -7.2596
            84  O1a O    24.4983   -7.2596
            85  C8y C    27.9776   -7.9198
            86  O1a O    29.1273   -7.2375
            87  O5x O    24.5017  -15.3103
            88  O1a O    23.3357   -7.8673
            89  O6a O    30.2660  -10.6825
            90  O6a O    29.0800   -8.6255
            91  C1a C     8.3012  -15.3102
            92  C1c C     8.2758  -11.2878
            93  C1a C     7.0582  -12.0004
            94  C1a C     8.2672   -9.9349
            95  C1b C    16.4087  -11.1067
            96  C5a C    17.5830  -10.4243
            97  N1a N    18.7559  -11.0972
            98  O5a O    17.5793   -9.0391
            99  C1b C    15.2538  -21.1805
            100 O1a O    14.0910  -21.8612
            101 O2a O    20.3945  -23.8738
BOND        110
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     6  10 1 #Down
            10    5   6 1
            11   11  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   19  14 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 2
            34   26  35 1
            35   27  36 1
            36   28  37 2
            37   28  38 1
            38   29  39 1
            39   30  40 1
            40   30  41 1 #Up
            41   32  42 1
            42   32  43 2
            43   33  44 1
            44   34  45 1
            45   37  46 1
            46   40  47 1 #Down
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   46  52 1
            52   48  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   51  56 1
            56   51  57 1 #Down
            57   52  58 1
            58   52  59 1 #Up
            59   53  60 1
            60   53  61 2
            61   54  62 1
            62   55  63 1
            63   56  64 1
            64   58  65 1 #Up
            65   60  66 2
            66   61  67 1
            67   63  68 2
            68   64  69 1
            69   64  70 2
            70   65  71 1
            71   66  72 1
            72   66  73 1
            73   69  74 1
            74   71  75 1
            75   71  76 2
            76   72  77 2
            77   72  78 1
            78   74  79 1 #Down
            79   75  80 1
            80   75  81 1 #Down
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   82  85 2
            85   85  86 1
            86   17  20 2
            87   31  40 1
            88   36  45 2
            89   39  46 2
            90   56  62 1 #Down
            91   58  63 1
            92   67  73 2
            93   74  77 1
            94   83  85 1
            95   54  87 2
            96   73  88 1
            97   79  89 1
            98   79  90 2
            99   81  91 1
            100  80  92 1
            101  92  93 1
            102  92  94 1
            103  49  95 1 #Up
            104  95  96 1
            105  96  97 1
            106  96  98 2
            107  31  99 1 #Up
            108  99 100 1
            109  23 101 1 #Down
            110   1 101 1 #Up
///
ENTRY       D00213                      Drug
NAME        Fusidate sodium (USAN);
            Sodium fusidate (JP18);
            Fucidin leo (TN)
FORMULA     C31H47O6. Na
EXACT_MASS  538.327
MOL_WEIGHT  538.691
REMARK      Therapeutic category: 2634
            ATC code: D06AX01 D09AA02 J01XC01 S01AA13
            Chemical structure group: DG00398
            Product (DG00398): D00213<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Steroid
INTERACTION  
DBLINKS     CAS: 751-94-0
            PubChem: 7847280
            LigandBox: D00213
            NIKKAJI: J6.963I
ATOM        38
            1   Z   Na   33.2033  -15.6840 #+
            2   C1x C    21.6300  -19.8100
            3   C1y C    21.6300  -21.2100
            4   C1y C    22.8900  -21.9100
            5   C1y C    24.0800  -21.2100
            6   C1z C    24.0800  -19.8100
            7   C1x C    22.8900  -19.1100
            8   C1x C    25.2700  -21.9100
            9   C1x C    26.5300  -21.2100
            10  C1z C    26.5300  -19.8100
            11  C1y C    25.2700  -19.1100
            12  C1z C    27.7200  -19.1100
            13  C1y C    27.7200  -17.7100
            14  C1x C    26.5300  -17.0100
            15  C1y C    25.2700  -17.7100
            16  C1x C    29.0500  -19.6000
            17  C1y C    29.8900  -18.4100
            18  C2y C    29.0500  -17.2900
            19  O1a O    20.4400  -21.9100
            20  C1a C    22.8900  -23.3100
            21  C1a C    26.5300  -18.6900
            22  C1a C    24.0800  -18.4100
            23  C1a C    27.7200  -20.5100
            24  O7a O    31.2200  -18.4100
            25  C2c C    29.0500  -15.6800
            26  C6a C    30.3100  -14.9800
            27  O6a O    31.5000  -15.6800 #-
            28  C7a C    31.9200  -19.6700
            29  C1a C    33.3200  -19.6700
            30  O6a O    31.2900  -20.8600
            31  O6a O    30.2400  -13.5800
            32  C1b C    27.7900  -14.9800
            33  C1b C    26.6000  -15.6800
            34  C2b C    25.4100  -14.9800
            35  C2c C    24.1500  -15.6800
            36  C1a C    22.9600  -14.9800
            37  C1a C    24.1500  -17.0800
            38  O1a O    25.2700  -16.3100
BOND        40
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    3  19 1 #Down
            22    4  20 1 #Down
            23   10  21 1 #Down
            24    6  22 1 #Up
            25   12  23 1 #Up
            26   17  24 1 #Up
            27   18  25 2
            28   25  26 1
            29   26  27 1
            30   24  28 1
            31   28  29 1
            32   28  30 2
            33   26  31 2
            34   25  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   35  37 1
            40   15  38 1 #Down
///
ENTRY       D00214                      Drug
NAME        Dactinomycin (USP);
            Actinomycin D (JP18);
            Cosmegen (TN)
FORMULA     C62H86N12O16
EXACT_MASS  1254.6285
MOL_WEIGHT  1255.417
SEQUENCE    0 4MHA  1 Thr  2 D-Val  3 Pro  4 Sar  5 Val
            (Cyclization: 1-5, Dimer)
  TYPE      NRP
SOURCE      Streptomyces parvullus [TAX:146923]
REMARK      Same as: C06770
            Therapeutic category: 4233
            ATC code: L01DA01
            Product: D00214<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Wilms tumor [DS:H02301]
            Rhabdomyosarcoma [DS:H00037]
            Ewings sarcoma [DS:H00035]
            Testicular cancer [DS:H00023]
            Solid malignancies [DS:H02421]
TARGET      RNA polymerase
INTERACTION  
DBLINKS     CAS: 50-76-0
            PubChem: 7847281
            ChEBI: 27666
            LigandBox: D00214
            NIKKAJI: J3.209C
ATOM        90
            1   C8y C    25.6418  -18.7249
            2   C8y C    25.6541  -17.4511
            3   N5x N    24.5349  -19.3619
            4   C8y C    26.7301  -19.3682
            5   O2x O    24.5473  -16.8017
            6   C8y C    26.7612  -16.8265
            7   C8y C    23.4279  -18.7188
            8   C8y C    27.8433  -18.7373
            9   C5a C    26.7240  -20.6481
            10  C8y C    23.4403  -17.4324
            11  C8y C    27.8619  -17.4696
            12  C1a C    26.7673  -15.5587
            13  C8y C    22.3395  -19.3558
            14  N1a N    28.9440  -19.3927
            15  N1b N    27.8248  -21.2974
            16  O5a O    25.6109  -21.2727
            17  C8y C    22.3395  -16.7956
            18  O5x O    28.9625  -16.8388
            19  C8x C    21.2326  -18.7188
            20  C5a C    22.3395  -20.6357
            21  C1y C    27.8124  -22.5714
            22  C8x C    21.2326  -17.4324
            23  C1a C    22.3395  -15.5216
            24  N1b N    21.2326  -21.2727
            25  O5a O    23.4403  -21.2666
            26  C5x C    26.6993  -23.2022
            27  C1y C    28.9132  -23.2206
            28  C1y C    21.2326  -22.5528
            29  N1x N    26.6540  -28.2854
            30  O5x O    25.6046  -22.5528
            31  O7x O    30.0263  -22.5899
            32  C1a C    28.9069  -24.4946
            33  C5x C    22.3395  -23.1835
            34  C1y C    20.1258  -23.1898
            35  C1y C    28.3999  -28.9841
            36  C7x C    31.1208  -23.2393
            37  N1x N    22.3334  -28.2235
            38  O5x O    23.4465  -22.5467
            39  O7x O    19.0311  -22.5591
            40  C1a C    20.1258  -24.4699
            41  C5x C    30.3416  -28.2667
            42  C1c C    28.3999  -30.2209
            43  C1y C    32.2339  -22.6147
            44  O6a O    31.1784  -24.5194
            45  C1y C    21.0286  -28.9285
            46  C7x C    17.9180  -23.1959
            47  N1y N    32.2524  -29.1139
            48  O5x O    30.3416  -26.9867
            49  C1a C    27.2868  -30.8579
            50  C1a C    29.5005  -30.8579
            51  N1y N    33.3347  -23.2578
            52  C1c C    32.1763  -21.3346
            53  C5x C    18.7715  -28.2854
            54  C1c C    21.0286  -30.2086
            55  C1y C    16.8112  -22.5652
            56  O6a O    17.9180  -24.4760
            57  C1y C    33.2913  -28.3718
            58  C1x C    32.6358  -30.3321
            59  C5x C    33.3223  -24.5317
            60  C1a C    34.4478  -22.6270
            61  C1a C    33.3655  -20.7099
            62  C1a C    31.1516  -20.6852
            63  N1y N    16.7493  -29.0583
            64  O5x O    18.7715  -26.9929
            65  C1a C    19.9217  -30.8456
            66  C1a C    22.1354  -30.8456
            67  N1y N    15.7104  -23.2022
            68  C1c C    16.8049  -21.2851
            69  C1x C    34.3178  -29.1326
            70  C5x C    33.3036  -27.0856
            71  C1x C    33.9098  -30.3445
            72  C1x C    34.4231  -25.1809
            73  O5x O    32.2153  -25.1625
            74  C1y C    15.7165  -28.3162
            75  C1x C    16.3598  -30.2765
            76  C5x C    15.6465  -24.4822
            77  C1a C    14.6034  -22.5714
            78  C1a C    17.9180  -20.6481
            79  C1a C    15.7041  -20.6481
            80  N1y N    34.4168  -26.4673
            81  O5x O    32.2092  -26.4426
            82  C1x C    14.6776  -29.0583
            83  C5x C    15.7165  -27.0361
            84  C1x C    15.0797  -30.2765
            85  C1x C    14.6034  -25.1192
            86  O5x O    16.8112  -25.1130
            87  C1a C    35.5238  -27.1165
            88  N1y N    14.6096  -26.3992
            89  O5x O    16.8112  -26.3931
            90  C1a C    13.5089  -27.0424
BOND        96
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 2
            17   11  18 2
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   33  37 1
            37   33  38 2
            38   34  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   36  44 2
            44   37  45 1
            45   39  46 1
            46   41  47 1
            47   41  48 2
            48   42  49 1
            49   42  50 1
            50   43  51 1
            51   43  52 1
            52   45  53 1
            53   45  54 1
            54   46  55 1
            55   46  56 2
            56   47  57 1
            57   47  58 1
            58   51  59 1
            59   51  60 1
            60   52  61 1
            61   52  62 1
            62   53  63 1
            63   53  64 2
            64   54  65 1
            65   54  66 1
            66   55  67 1
            67   55  68 1
            68   57  69 1
            69   57  70 1
            70   58  71 1
            71   59  72 1
            72   59  73 2
            73   63  74 1
            74   63  75 1
            75   67  76 1
            76   67  77 1
            77   68  78 1
            78   68  79 1
            79   70  80 1
            80   70  81 2
            81   74  82 1
            82   74  83 1
            83   75  84 1
            84   76  85 1
            85   76  86 2
            86   80  87 1
            87   83  88 1
            88   83  89 2
            89   88  90 1
            90    7  10 1
            91    8  11 1
            92   19  22 2
            93   69  71 1
            94   72  80 1
            95   82  84 1
            96   85  88 1
///
ENTRY       D00215                      Drug
NAME        Trolamine (NF);
            Mobisy (TN)
FORMULA     C6H15NO3
EXACT_MASS  149.1052
MOL_WEIGHT  149.1882
REMARK      Same as: C06771
            ATC code: D03AX12
EFFICACY    Pharmaceutic aid (alkalizing)
DBLINKS     CAS: 102-71-6
            PubChem: 7847282
            ChEBI: 28621
            PDB-CCD: 211
            LigandBox: D00215
            NIKKAJI: J805B
ATOM        10
            1   N1c N    21.7525  -18.5217
            2   C1b C    20.5370  -19.2230
            3   C1b C    22.9683  -19.2113
            4   C1b C    22.1149  -17.1658
            5   C1b C    19.3272  -18.5276
            6   C1b C    24.1838  -18.5159
            7   C1b C    21.1273  -16.1782
            8   O1a O    18.1117  -19.2289
            9   O1a O    25.3995  -19.2055
            10  O1a O    21.4837  -14.8223
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
///
ENTRY       D00216                      Drug
NAME        Acarbose (JAN/USAN/INN);
            Precose (TN)
FORMULA     C25H43NO18
EXACT_MASS  645.248
MOL_WEIGHT  645.6048
SOURCE      Actinoplanes [TAX:1865]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
REMARK      Same as: C06802
            Therapeutic category: 3969
            ATC code: A10BF01
            Product: D00216<JP/US>
EFFICACY    Antidiabetic, alpha-Glucosidase inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      GAA [HSA:2548] [KO:K12316]
            GANC [HSA:2595] [KO:K12317]
            MGAM [HSA:8972] [KO:K12047]
            AMY [HSA:279 280] [KO:K01176]
INTERACTION  
DBLINKS     CAS: 56180-94-0
            PubChem: 7847283
            ChEBI: 2376
            PDB-CCD: ACR QPS
            LigandBox: D00216
            NIKKAJI: J33.395F
ATOM        44
            1   C1y C    18.1630   -9.4066
            2   C1y C    18.1630  -10.8090
            3   C1y C    19.4251  -11.5102
            4   C1y C    20.6172  -10.8090
            5   C2x C    20.6172   -9.4066
            6   C2y C    19.4251   -8.7054
            7   C1b C    19.4251   -7.3031
            8   O1a O    20.6172   -6.6019
            9   O1a O    16.9709  -11.5102
            10  O1a O    19.4251  -12.9126
            11  O1a O    16.9709   -8.7054
            12  N1b N    21.8793  -11.5102
            13  C1y C    23.0713  -10.8090
            14  C1y C    24.2634  -11.5102
            15  C1y C    25.4554  -10.8090
            16  C1y C    25.4554   -9.4066
            17  O2x O    24.2634   -8.7054
            18  C1y C    23.0713   -9.4066
            19  O2a O    26.7175   -8.7054
            20  O1a O    24.2634  -12.9126
            21  O1a O    26.6474  -11.5102
            22  C1a C    21.8092   -8.7054
            23  C1y C    27.9096   -6.6019
            24  C1y C    27.9096   -8.0043
            25  C1y C    29.1016   -8.7054
            26  C1y C    30.3638   -8.0043
            27  C1y C    30.3638   -6.6019
            28  O2x O    29.1016   -5.9007
            29  C1b C    26.7175   -5.9007
            30  O1a O    29.1016  -10.1078
            31  O1a O    31.5558   -8.7054
            32  O2a O    31.5558   -5.9007
            33  O1a O    25.5255   -6.6019
            34  C1y C    32.7478   -3.7971
            35  C1y C    32.7478   -5.1995
            36  C1y C    33.9399   -5.9007
            37  C1y C    35.2020   -5.1995
            38  C1y C    35.2020   -3.7971
            39  O2x O    33.9399   -3.0959
            40  C1b C    31.5558   -3.0959
            41  O1a O    33.9399   -7.3031
            42  O1a O    36.3940   -3.0959
            43  O1a O    36.3940   -5.9007
            44  O1a O    30.3638   -3.7971
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   9 1 #Up
            10    3  10 1 #Down
            11    1  11 1 #Down
            12    4  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1 #Down
            21   14  20 1 #Up
            22   15  21 1 #Down
            23   18  22 1 #Up
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   23  29 1 #Up
            31   25  30 1 #Up
            32   24  19 1 #Down
            33   26  31 1 #Down
            34   27  32 1 #Down
            35   29  33 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   34  39 1
            42   34  40 1 #Up
            43   36  41 1 #Up
            44   38  42 1 #Either
            45   37  43 1 #Down
            46   35  32 1 #Down
            47   40  44 1
///
ENTRY       D00217                      Drug
NAME        Acetaminophen (JP18/USP);
            Paracetamol (INN);
            Tylenol (TN)
FORMULA     C8H9NO2
EXACT_MASS  151.0633
MOL_WEIGHT  151.1626
CLASS       Anti-inflammatory
             DG01981  Anilide derivative, anti-inflammatory
REMARK      Same as: C06804
            Therapeutic category: 1141
            ATC code: N02BE01
            Product: D00217<JP/US>
            Product (mixture): D00846<US> D02146<US> D02153<US> D03976<JP> D04044<JP> D04046<JP> D08695<JP> D09999<JP/US> D11561<US> D11628<US> D11850<US> D11851<US> D12295<US>
EFFICACY    Analgesic, Antipyretic
COMMENT     Aniline derivative, Anilide derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 103-90-2
            PubChem: 7847284
            ChEBI: 46195
            PDB-CCD: TYL
            LigandBox: D00217
            NIKKAJI: J4.025H
ATOM        11
            1   C8y C    21.1806  -16.6437
            2   C8x C    21.1806  -18.0466
            3   C8x C    19.9699  -15.9511
            4   N1b N    22.3914  -15.9511
            5   C8x C    19.9699  -18.7509
            6   C8x C    18.7534  -16.6437
            7   C5a C    23.6080  -16.6496
            8   C8y C    18.7534  -18.0466
            9   C1a C    24.8186  -15.9511
            10  O5a O    23.6020  -18.0466
            11  O1a O    17.5425  -18.7509
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
///
ENTRY       D00218                      Drug
NAME        Acetazolamide (JP18/USP/INN);
            Diamox (TN)
FORMULA     C4H6N4O3S2
EXACT_MASS  221.9881
MOL_WEIGHT  222.2454
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C06805
            Therapeutic category: 2134
            ATC code: S01EC01
            Chemical structure group: DG01134
            Product (DG01134): D00218<JP/US> D01196<JP/US>
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
  DISEASE   Chronic simple (open-angle) glaucoma [DS:H00612]
COMMENT     Sulfonamide derivative
            Diuretic action
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 59-66-5
            PubChem: 7847285
            ChEBI: 27690
            PDB-CCD: AZM
            LigandBox: D00218
            NIKKAJI: J1.395A
ATOM        13
            1   C8y C    19.6602  -17.3655
            2   S2x S    20.7952  -16.5406
            3   N5x N    20.0991  -18.6934
            4   S4a S    18.2620  -17.3595
            5   C8y C    21.9303  -17.3655
            6   N5x N    21.4973  -18.6934
            7   N1a N    18.2503  -18.7579
            8   O3c O    18.2503  -15.9613
            9   O3c O    16.8579  -17.3595
            10  N1b N    23.1354  -16.6517
            11  C5a C    24.3464  -17.3538
            12  C1a C    25.5574  -16.6459
            13  O5a O    24.3464  -18.7519
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    5   6 2
///
ENTRY       D00219                      Drug
NAME        Acetohexamide (JP18/USP/INN);
            Dymelor (TN)
FORMULA     C15H20N2O4S
EXACT_MASS  324.1144
MOL_WEIGHT  324.3953
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      Same as: C06806
            Therapeutic category: 3961
            ATC code: A10BB31
            Product: D00219<JP>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 968-81-0
            PubChem: 7847286
            ChEBI: 28052
            LigandBox: D00219
            NIKKAJI: J3.355C
ATOM        22
            1   C8x C    21.1400  -10.5000
            2   C8y C    21.1400  -11.9000
            3   C8x C    22.3524  -12.6000
            4   C8x C    23.5649  -11.9000
            5   C8y C    23.5649  -10.5000
            6   C8x C    22.3524   -9.8000
            7   S4a S    24.7960   -9.7890
            8   N1b N    26.0012  -10.4847
            9   C5a C    19.9276  -12.6000
            10  C1a C    18.7321  -11.9096
            11  O5a O    19.9275  -13.9998
            12  C5a C    27.1835   -9.8019
            13  N1b N    28.3775  -10.4912
            14  O5a O    27.1835   -8.4002
            15  C1y C    29.5654   -9.8052
            16  C1x C    30.7565  -10.4929
            17  C1x C    31.9690   -9.7929
            18  C1x C    31.9690   -8.3929
            19  C1x C    30.7779   -7.7052
            20  C1x C    29.5655   -8.4052
            21  O3c O    25.7860   -8.7990
            22  O3c O    23.8061   -8.7990
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22    7  21 2
            23    7  22 2
///
ENTRY       D00220                      Drug
NAME        Acetohydroxamic acid (USP/INN);
            Lithostat (TN)
FORMULA     C2H5NO2
EXACT_MASS  75.032
MOL_WEIGHT  75.0666
REMARK      Same as: C06808
            ATC code: G04BX03
            Product: D00220<US>
EFFICACY    Antibacterial (adjunct), Urease inhibitor
  DISEASE   Chronic urea-splitting urinary infection [DS:H01176]
TARGET      urease [KO:K01428]
DBLINKS     CAS: 546-88-3
            PubChem: 7847287
            ChEBI: 27777
            PDB-CCD: HAE
            LigandBox: D00220
            NIKKAJI: J23.285H
ATOM        5
            1   C5a C    26.9500  -21.4900
            2   N1b N    28.1400  -22.1900
            3   C1a C    25.7600  -22.1900
            4   O5a O    26.9500  -20.0900
            5   O1b O    29.4000  -21.4900
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       D00221                      Drug
NAME        Acetylcysteine (JP18/USP/INN);
            Mucomyst (TN)
FORMULA     C5H9NO3S
EXACT_MASS  163.0303
MOL_WEIGHT  163.1949
REMARK      Same as: C06809
            Therapeutic category: 2233 3929
            ATC code: R05CB01 S01XA08 V03AB23
            Chemical structure group: DG01069
            Product (DG01069): D00221<JP/US>
EFFICACY    Antidote (acetaminophen), Mucolytic, Expectorant
  DISEASE   Chronic emphysema [DS:H01714]
            Cystic fibrosis [DS:H00218]
COMMENT     Cysteine derivative
DBLINKS     CAS: 616-91-1
            PubChem: 7847288
            ChEBI: 28939
            PDB-CCD: SC2
            LigandBox: D00221
            NIKKAJI: J3.309J
ATOM        10
            1   C1b C    19.2500  -19.4600
            2   S1a S    20.4400  -20.1600
            3   C1c C    18.0600  -20.1600
            4   C6a C    16.8700  -19.4600
            5   N1b N    18.0600  -21.5600
            6   C5a C    16.8476  -22.2600
            7   C1a C    15.6521  -21.5696
            8   O5a O    16.8475  -23.6598
            9   O6a O    15.6519  -20.1501
            10  O6a O    16.8814  -18.0600
BOND        9
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 1
            9     4  10 2
///
ENTRY       D00222                      Drug
NAME        Acyclovir (USP);
            Aciclovir (JP18/INN);
            Sitavig (TN);
            Zovirax (TN)
FORMULA     C8H11N5O3
EXACT_MASS  225.0862
MOL_WEIGHT  225.2046
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
            Transporter substrate
             DG02858  SLC22A1 substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C06810
            Therapeutic category: 1319 6250
            ATC code: D06BB03 J05AB01 S01AD03
            Chemical structure group: DG00406
            Product (DG00406): D00222<JP/US> D02764<US>
            Product (mixture): D11627<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Herpes simplex virus infection [DS:H00365]
            Herpes zoster infection [DS:H00366]
            Chickenpox [DS:H00366]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
METABOLISM  Transporter: SLC22A1 [HSA:6580], SLC22A6 [HSA:9356], SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 59277-89-3
            PubChem: 7847289
            ChEBI: 2453
            PDB-CCD: AC2
            LigandBox: D00222
            NIKKAJI: J11.247J
ATOM        16
            1   N4y N    23.9021  -15.7728
            2   C8y C    25.2251  -15.3140
            3   C8y C    25.1976  -13.9138
            4   N5x N    23.8575  -13.5074
            5   C8x C    23.0568  -14.6564
            6   N5x N    26.4513  -15.9900
            7   C8y C    27.6500  -15.2662
            8   N4x N    27.6224  -13.8662
            9   C8y C    26.3961  -13.1901
            10  O5x O    26.3689  -11.8062
            11  N1a N    28.8860  -15.9474
            12  C1b C    23.9021  -17.1728
            13  O2a O    22.6761  -17.8812
            14  C1b C    21.4530  -17.1758
            15  C1b C    20.2280  -17.8843
            16  O1a O    19.0018  -17.1780
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
///
ENTRY       D00223                      Drug
NAME        Lincomycin (USAN/INN);
            LCM
FORMULA     C18H34N2O6S
EXACT_MASS  406.2138
MOL_WEIGHT  406.5374
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Same as: C06812
            ATC code: J01FF02
            Chemical structure group: DG00607
            Product (DG00607): D02346<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 154-21-2
            PubChem: 7847290
            ChEBI: 6472
            PDB-CCD: 3QB
            LigandBox: D00223
            NIKKAJI: J22.137F
ATOM        27
            1   C1y C    33.8229  -18.0670
            2   C1c C    32.6231  -17.3714
            3   O2x O    35.0400  -17.3714
            4   C1y C    33.8229  -19.4580
            5   N1b N    31.4175  -18.0670
            6   C1c C    32.6115  -15.7023
            7   C1y C    36.2398  -18.0670
            8   C1y C    35.0400  -20.1536
            9   O1a O    32.6231  -20.1593
            10  C5a C    30.2063  -17.3773
            11  C1a C    33.8056  -14.9951
            12  O1a O    31.4000  -15.0126
            13  C1y C    36.2398  -19.4580
            14  S2a S    37.4513  -17.3714
            15  O1a O    35.0400  -21.5563
            16  C1y C    28.9948  -18.0670
            17  O5a O    30.2063  -15.9862
            18  O1a O    37.4513  -20.1536
            19  C1a C    38.6569  -18.0670
            20  C1x C    29.4237  -19.3828
            21  N1y N    27.6153  -18.0670
            22  C1y C    28.3049  -20.1941
            23  C1x C    27.1922  -19.3828
            24  C1a C    26.7980  -16.9483
            25  C1b C    28.3049  -21.5795
            26  C1b C    27.0995  -22.2635
            27  C1a C    25.8939  -21.5679
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1 #Up
            15   16  10 1 #Down
            16   10  17 2
            17   13  18 1 #Down
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1 #Up
            25   25  26 1
            26   26  27 1
            27    8  13 1
            28   22  23 1
///
ENTRY       D00224                      Drug
NAME        Allopurinol (JP18/USP/INN);
            Zyloprim (TN)
FORMULA     C5H4N4O
EXACT_MASS  136.0385
MOL_WEIGHT  136.1115
CLASS       Cardiovascular agent
             DG01503  Xanthine dehydrogenase inhibitor
            Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Therapeutic category: 3943
            ATC code: M04AA01
            Chemical structure group: DG00779
            Product (DG00779): D00224<JP/US> D07564<US>
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
  DISEASE   Primary or secondary gout [DS:H01532]
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 315-30-0
            PubChem: 7847291
            ChEBI: 40279
            LigandBox: D00224
            NIKKAJI: J2.034F
ATOM        10
            1   C8y C    18.5315  -16.1687
            2   C8y C    18.5315  -17.5678
            3   C8y C    19.7490  -15.4662
            4   C8x C    17.1967  -15.7414
            5   N5x N    19.7490  -18.2703
            6   N4x N    17.2026  -18.0068
            7   N5x N    20.9548  -16.1687
            8   O1a O    19.7490  -14.0673
            9   N5x N    16.3773  -16.8711
            10  C8x C    20.9548  -17.5678
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   9 1
            11    7  10 1
///
ENTRY       D00225                      Drug
NAME        Alprazolam (JP18/USP/INN);
            Xanax (TN)
FORMULA     C17H13ClN4
EXACT_MASS  308.0829
MOL_WEIGHT  308.7649
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C06817
            Therapeutic category: 1124
            ATC code: N05BA12
            Product: D00225<JP/US>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
  DISEASE   Generalized anxiety disorder [DS:H01662]
            Panic disorder [DS:H01664]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 28981-97-7
            PubChem: 7847292
            ChEBI: 2611
            PDB-CCD: 08H
            LigandBox: D00225
            NIKKAJI: J9.279G
ATOM        22
            1   C2y C    11.2028  -17.3488
            2   C8y C    10.3478  -16.2505
            3   C8y C    10.6659  -14.8908
            4   N4y N    11.9188  -14.2978
            5   N2x N    12.6076  -17.3566
            6   C8y C    13.1789  -14.9040
            7   C1x C    13.4820  -16.2680
            8   C8x C     9.6478  -13.9358
            9   C8x C     8.3118  -14.3400
            10  C8y C     7.9936  -15.6997
            11  C8x C     9.0117  -16.6546
            12  C8y C    10.5740  -18.6251
            13  C8x C     9.1513  -18.6484
            14  C8x C     8.5338  -19.9703
            15  C8x C     9.3094  -21.1309
            16  C8x C    10.7341  -21.1074
            17  C8x C    11.3495  -19.7858
            18  N5x N    14.1449  -13.8929
            19  N5x N    13.4818  -12.6617
            20  C8y C    12.1059  -12.9119
            21  C1a C    11.0956  -11.9466
            22  X   Cl    6.6468  -16.1072
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   20  21 1
            25   10  22 1
///
ENTRY       D00226                      Drug
NAME        Amifostine (USP);
            Amifostine hydrate;
            Ethyol (TN)
FORMULA     C5H15N2O3PS. 3H2O
EXACT_MASS  268.0858
MOL_WEIGHT  268.2688
REMARK      ATC code: V03AF05
            Chemical structure group: DG01163
            Product (DG01163): D00226<US>
EFFICACY    Radioprotector (topical)
COMMENT     Reduce the cumulative renal toxicity associated with repeated administration of cisplatin in patients with advanced ovarian cancer.
DBLINKS     CAS: 112901-68-5
            PubChem: 7847293
            LigandBox: D00226
ATOM        15
            1   O0  O    28.2638  -17.9090
            2   S2a S    15.5392  -17.3185
            3   C1b C    16.7410  -18.0125
            4   P1b P    14.1569  -17.3009
            5   C1b C    17.9366  -17.3185
            6   O1c O    12.7743  -17.3009
            7   N1b N    19.1266  -18.0125
            8   C1b C    20.3341  -17.3185
            9   C1b C    21.5299  -18.0125
            10  C1b C    22.7198  -17.3185
            11  N1a N    23.9215  -18.0125
            12  O1c O    14.1660  -15.8902
            13  O1c O    14.1479  -18.6900
            14  O0  O    28.2638  -17.9090
            15  O0  O    28.2638  -17.9090
BOND        11
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    4  12 2
            11    4  13 1
BRACKET     1    26.6000  -18.9700   26.6000  -16.8700
            1    28.9800  -16.8700   28.9800  -18.9700
            1  3
  ORIGINAL  1    1
  REPEAT    1   14  15
///
ENTRY       D00227                      Drug
NAME        Aminophylline (USP/INN);
            Somophyllin (TN);
            Theophylline ethylenediamine (TN)
FORMULA     (C7H8N4O2)2. C2H8N2
EXACT_MASS  420.1982
MOL_WEIGHT  420.4264
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: R03DA05
            Chemical structure group: DG01062
            Product (DG01062): D05429<JP> D11630<US>
EFFICACY    Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 317-34-0
            PubChem: 7847294
            ChEBI: 2659
            LigandBox: D00227
            NIKKAJI: J349.638D
ATOM        30
            1   C8y C    16.4917  -16.7761
            2   C8y C    16.5033  -18.1777
            3   C8y C    17.7181  -16.0812
            4   N4x N    15.1545  -16.3558
            5   N4y N    17.7181  -18.8784
            6   N5x N    15.1719  -18.6273
            7   N4y N    18.9210  -16.7820
            8   O5x O    17.7181  -14.6856
            9   C8x C    14.3368  -17.5002
            10  C8y C    18.9210  -18.1777
            11  C1a C    17.7181  -20.2743
            12  C1a C    20.1299  -16.0870
            13  O5x O    20.1299  -18.8784
            14  C1b C    26.7502  -17.0716
            15  C1b C    27.9648  -17.7724
            16  N1a N    25.5356  -17.7724
            17  N1a N    29.1796  -17.0716
            18  C8y C    16.4917  -16.7761
            19  C8y C    16.5033  -18.1777
            20  N4y N    17.7181  -18.8784
            21  C8y C    18.9210  -18.1777
            22  O5x O    20.1299  -18.8784
            23  N4y N    18.9210  -16.7820
            24  C8y C    17.7181  -16.0812
            25  O5x O    17.7181  -14.6856
            26  C1a C    20.1299  -16.0870
            27  C1a C    17.7181  -20.2743
            28  N5x N    15.1719  -18.6273
            29  C8x C    14.3368  -17.5002
            30  N4x N    15.1545  -16.3558
BOND        31
            1    14  15 1
            2    14  16 1
            3    15  17 1
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    5  10 1
            13    5  11 1
            14    7  12 1
            15   10  13 2
            16    6   9 2
            17    7  10 1
            18   18  19 2
            19   18  24 1
            20   18  30 1
            21   19  20 1
            22   19  28 1
            23   24  23 1
            24   24  25 2
            25   30  29 1
            26   20  21 1
            27   20  27 1
            28   23  26 1
            29   21  22 2
            30   28  29 2
            31   23  21 1
BRACKET     1    13.5800  -21.0000   13.5800  -13.7200
            1    21.5600  -13.7200   21.5600  -21.0000
            1  2
  ORIGINAL  1    1   2   5  10  13   7   3   8  12  11   6   9   4
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29  30
///
ENTRY       D00228                      Drug
NAME        Amoxapine (JP18/USP/INN);
            Asendin (TN)
FORMULA     C17H16ClN3O
EXACT_MASS  313.0982
MOL_WEIGHT  313.7814
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AA17
            Product: D00228<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Depression [DS:H01646]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 14028-44-5
            PubChem: 7847295
            ChEBI: 2675
            LigandBox: D00228
            NIKKAJI: J3.129A
ATOM        22
            1   C2y C     9.4323  -15.7409
            2   C8y C     8.5912  -14.6326
            3   C8y C     8.9260  -13.2774
            4   O2x O    10.1856  -12.7000
            5   N2x N    10.8365  -15.7661
            6   C8y C    11.4377  -13.3216
            7   C8y C    11.7239  -14.6887
            8   C8x C     7.9201  -12.3102
            9   C8x C     6.5797  -12.6978
            10  C8y C     6.2449  -14.0530
            11  C8x C     7.2508  -15.0200
            12  C8x C    13.0535  -15.1253
            13  C8x C    14.0965  -14.1920
            14  C8x C    13.8104  -12.8249
            15  C8x C    12.4806  -12.3883
            16  X   Cl    4.8817  -14.4470
            17  N1y N     8.7986  -16.9892
            18  C1x C     7.3986  -16.9892
            19  C1x C     6.6986  -18.2016
            20  N1x N     7.3986  -19.4141
            21  C1x C     8.7986  -19.4141
            22  C1x C     9.4986  -18.2016
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
///
ENTRY       D00229                      Drug
NAME        Amoxicillin (USP);
            Amoxicillin hydrate (JP18);
            Amoxicilline (INN);
            Amoxicillin trihydrate;
            Amoxil (TN);
            Dispermox (TN);
            Pasetocin (TN)
FORMULA     C16H19N3O5S. 3H2O
EXACT_MASS  419.1362
MOL_WEIGHT  419.45
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Therapeutic category: 6131
            ATC code: J01CA04
            Chemical structure group: DG00520
            Product (DG00520): D00229<JP/US>
            Product (mixture): D06485<JP/US> D08774<US> D10246<US> D10519<JP> D10520<JP> D10774<JP> D10775<JP/US> D11858<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Gonorrhea [DS:H00315]
            Helicobacter pylori infection [DS:H00320]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61336-70-7
            PubChem: 7847296
            ChEBI: 51254
            LigandBox: D00229
            NIKKAJI: J1.892.001H
ATOM        28
            1   C1y C    24.5313  -17.0264
            2   C5x C    24.5313  -18.4300
            3   N1y N    25.9349  -18.4300
            4   C1y C    25.9349  -17.0264
            5   C1y C    27.2683  -18.8510
            6   C1z C    28.1103  -17.7281
            7   S2x S    27.2683  -16.6053
            8   C1a C    29.0929  -18.7107
            9   C1a C    29.0929  -16.7456
            10  C6a C    27.7595  -20.1844
            11  O6a O    29.1630  -20.1844
            12  O6a O    26.9173  -21.3072
            13  N1b N    23.3383  -16.3246
            14  C5a C    22.1452  -17.0264
            15  O5x O    23.3383  -19.1317
            16  O5a O    22.1452  -18.4300
            17  C1c C    20.9268  -16.3295
            18  C8y C    19.7355  -17.0241
            19  N1a N    20.9268  -14.9295
            20  C8x C    18.5230  -16.3241
            21  C8x C    17.3106  -17.0241
            22  C8y C    17.3106  -18.4241
            23  C8x C    18.5230  -19.1241
            24  C8x C    19.7355  -18.4241
            25  O1a O    16.0891  -19.1295
            26  O0  O    34.0923  -18.2711
            27  O0  O    34.0923  -18.2711
            28  O0  O    34.0923  -18.2711
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1
BRACKET     1    32.1300  -19.1800   32.1300  -17.3600
            1    34.5800  -17.3600   34.5800  -19.1800
            1  3
  ORIGINAL  1   27
  REPEAT    1   28  29
///
ENTRY       D00230            Mixture   Drug
NAME        Amoxicillin and potassium clavulanate;
            Amoxicillin and clavulanate potassium
FORMULA     C16H19N3O5S. C8H8NO5. K
EXACT_MASS  602.1085
MOL_WEIGHT  602.6553
COMPONENT   Amoxicillin [DR:D07452], Potassium clavulanate [DR:D02370]
REMARK      ATC code: J01CR02 J01RA01
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 74469-00-4
            PubChem: 7847297
            ChEBI: 2677
            LigandBox: D00230
            NIKKAJI: J342.815J
ATOM        40
            1   N1y N    33.1529  -15.3129
            2   C1y C    33.1529  -13.9142
            3   C1y C    34.4817  -15.7325
            4   C5x C    31.8242  -15.3129
            5   O2x O    34.4118  -13.4946
            6   C1x C    31.8242  -13.9142
            7   C2y C    35.2510  -14.6135
            8   O5x O    30.8451  -16.3620
            9   C6a C    34.9712  -17.0613
            10  C2b C    36.7895  -14.6135
            11  C1b C    37.4889  -13.3547
            12  O1a O    38.9576  -13.3547
            13  O6a O    36.3702  -17.0613 #-
            14  O6a O    34.1712  -18.2086
            15  Z   K    38.1961  -17.1360 #+
            16  C1y C    23.8451  -14.0260
            17  C5x C    23.8451  -15.4304
            18  N1y N    25.2495  -15.4304
            19  C1y C    25.2495  -14.0260
            20  C1y C    26.5836  -15.8516
            21  C1z C    27.4261  -14.7281
            22  S2x S    26.5836  -13.6046
            23  C1a C    28.4093  -15.7112
            24  C1a C    28.4093  -13.7450
            25  C6a C    27.0751  -17.1857
            26  O6a O    28.4794  -17.1857
            27  O6a O    26.2324  -18.3092
            28  N1b N    22.6514  -13.3238
            29  C5a C    21.4577  -14.0260
            30  O5x O    22.6514  -16.1325
            31  O5a O    21.4577  -15.4304
            32  C1c C    20.2386  -13.3287
            33  C8y C    19.0466  -14.0237
            34  N1a N    20.2386  -11.9279
            35  C8x C    17.8334  -13.3233
            36  C8x C    16.6203  -14.0237
            37  C8y C    16.6203  -15.4245
            38  C8x C    17.8334  -16.1249
            39  C8x C    19.0466  -15.4245
            40  O1a O    15.3981  -16.1303
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   6 1
            9     5   7 1
            10    3   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 1
            14    9  13 1
            15    9  14 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   16  19 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   19  22 1
            24   21  23 1
            25   21  24 1
            26   20  25 1 #Down
            27   25  26 1
            28   25  27 2
            29   16  28 1 #Up
            30   28  29 1
            31   17  30 2
            32   29  31 2
            33   29  32 1
            34   32  33 1
            35   32  34 1 #Up
            36   33  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   33  39 1
            42   37  40 1
///
ENTRY       D00231                      Drug
NAME        Inamrinone (USP);
            Amrinone (JAN/INN);
            Amcoral (TN)
FORMULA     C10H9N3O
EXACT_MASS  187.0746
MOL_WEIGHT  187.198
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
REMARK      ATC code: C01CE01
            Chemical structure group: DG00228
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
COMMENT     Amrinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 60719-84-8
            PubChem: 7847298
            ChEBI: 2686
            LigandBox: D00231
            NIKKAJI: J17.949C
ATOM        14
            1   C8y C    18.8920  -16.7926
            2   C8y C    20.1271  -16.1237
            3   C8x C    17.6932  -16.0675
            4   C8x C    18.8666  -18.1940
            5   C8x C    20.1866  -14.7238
            6   C8x C    21.3057  -16.8729
            7   C8y C    16.4687  -16.7440
            8   N4x N    17.6342  -18.8681
            9   C8x C    21.4195  -14.0760
            10  C8x C    22.6167  -16.2273
            11  C8y C    16.4406  -18.1402
            12  N1a N    15.2699  -16.0189
            13  N5x N    22.6061  -14.8276
            14  O5x O    15.2163  -18.8166
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 2
            14    8  11 1
            15   10  13 2
///
ENTRY       D00232                      Drug
NAME        Anisotropine methylbromide (USAN);
            Octatropine methylbromide (INN);
            Methyloctatropine bromide (JAN);
            Valpin (TN);
            Valpin 50 (TN)
FORMULA     C17H32NO2. Br
EXACT_MASS  361.1616
MOL_WEIGHT  362.3455
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C06830
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 80-50-2
            PubChem: 7847299
            ChEBI: 2739
            LigandBox: D00232
            NIKKAJI: J243.983B
ATOM        21
            1   C1y C    24.3161  -18.7260
            2   N2y N    23.2915  -18.1786 #+
            3   C1x C    25.8000  -18.7260
            4   C1x C    23.1680  -19.7506
            5   C1y C    24.1807  -19.7506
            6   C1y C    26.8128  -19.8565
            7   C1x C    23.1680  -21.0815
            8   C1x C    25.3997  -19.4503
            9   O7a O    27.4370  -21.0047
            10  C7a C    28.7499  -21.0335
            11  C1c C    29.4214  -19.9146
            12  O6a O    29.3743  -22.1816
            13  C1b C    30.7286  -19.8799
            14  C1b C    28.7972  -18.7722
            15  C1b C    31.4116  -18.7612
            16  C1b C    29.4802  -17.6535
            17  C1a C    32.7189  -18.7897
            18  C1a C    28.8503  -16.5051
            19  C1a C    22.2575  -17.1689
            20  C1a C    22.1636  -19.0469
            21  X   Br   23.7867  -15.7350 #-
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    5   7 1
            19    6   8 1
            20    2  19 1
            21    2  20 1
///
ENTRY       D00233                      Drug
NAME        Anthralin (USP);
            Dithranol (INN);
            Anthraderm (TN)
FORMULA     C14H10O3
EXACT_MASS  226.063
MOL_WEIGHT  226.2274
REMARK      Same as: C06831
            ATC code: D05AC01
EFFICACY    Antipsoriatic
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     See C06831 (tautomer)
            Antracen derivative
DBLINKS     CAS: 1143-38-0 480-22-8
            PubChem: 7847300
            ChEBI: 37510
            LigandBox: D00233
            NIKKAJI: J5.223J J5.224H
ATOM        17
            1   C8y C    26.1340  -18.2111
            2   C8y C    26.1397  -16.8124
            3   C5x C    27.3405  -18.9165
            4   C8y C    24.9275  -18.9106
            5   C1x C    27.3520  -16.1131
            6   C8x C    24.9275  -16.1071
            7   C8y C    28.5528  -18.2171
            8   O5x O    27.3405  -20.3154
            9   C8x C    23.7093  -18.2111
            10  O1a O    24.9275  -20.3095
            11  C8y C    28.5645  -16.8241
            12  C8x C    23.7093  -16.8124
            13  C8y C    29.7593  -18.9282
            14  C8x C    29.7827  -16.1305
            15  C8x C    30.9776  -18.2404
            16  O1a O    29.7244  -20.3271
            17  C8x C    30.9892  -16.8415
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   11  14 2
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17    7  11 1
            18    9  12 1
            19   15  17 2
///
ENTRY       D00234                      Drug
NAME        Astemizole (JAN/USP/INN);
            Hismanal (TN)
FORMULA     C28H31FN4O
EXACT_MASS  458.2482
MOL_WEIGHT  458.5703
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C06832
            ATC code: R06AX11
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 68844-77-9
            PubChem: 7847301
            ChEBI: 2896
            PDB-CCD: XB7
            LigandBox: D00234
            NIKKAJI: J18.595G
ATOM        34
            1   N4y N    26.0280  -16.9480
            2   C8y C    27.1575  -17.7630
            3   C8y C    24.8984  -17.7689
            4   C1b C    26.0280  -15.5507
            5   C8y C    26.7383  -19.1021
            6   C8x C    28.5256  -17.4662
            7   N5x N    25.3293  -19.1021
            8   N1b N    23.6816  -17.0760
            9   C8y C    27.2389  -14.8461
            10  C8x C    27.6814  -20.1327
            11  C8x C    29.4747  -18.5083
            12  C1y C    22.4649  -17.7689
            13  C8x C    27.2389  -13.4431
            14  C8x C    28.4557  -15.5507
            15  C8x C    29.0497  -19.8357
            16  C1x C    22.4649  -19.1720
            17  C1x C    21.2597  -17.0760
            18  C8x C    28.4557  -12.7503
            19  C8x C    29.6668  -14.8461
            20  C1x C    21.2597  -19.8766
            21  C1x C    20.0429  -17.7689
            22  C8y C    29.6668  -13.4431
            23  N1y N    20.0429  -19.1720
            24  X   F    30.8777  -12.7503
            25  C1b C    18.8435  -19.8939
            26  C1b C    17.6209  -19.2069
            27  C8y C    16.4215  -19.9232
            28  C8x C    16.4390  -21.3203
            29  C8x C    15.1989  -19.2302
            30  C8x C    15.2338  -22.0306
            31  C8x C    13.9996  -19.9463
            32  C8y C    14.0113  -21.3495
            33  O2a O    12.8061  -22.0539
            34  C1a C    11.5833  -21.3728
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34    5   7 1
            35   11  15 2
            36   19  22 1
            37   21  23 1
            38   31  32 1
///
ENTRY       D00235                      Drug
NAME        Atenolol (JP18/USP/INN);
            Tenormin (TN)
FORMULA     C14H22N2O3
EXACT_MASS  266.163
MOL_WEIGHT  266.3361
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2123
            ATC code: C07AB03
            Product: D00235<JP/US>
            Product (mixture): D10592<US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
            Angina pectoris due to coronary atherosclerosis [DS:H01632]
            Acute Myocardial Infarction [DS:H01730]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 29122-68-7
            PubChem: 7847302
            ChEBI: 2904
            LigandBox: D00235
            NIKKAJI: J3.170D
ATOM        19
            1   O2a O    17.3600  -17.1500
            2   C1b C    18.5500  -16.4500
            3   C1c C    19.8100  -17.1500
            4   C1b C    21.0000  -16.4500
            5   O1a O    19.8100  -18.5500
            6   N1b N    22.1900  -17.0800
            7   C1c C    23.3800  -16.3800
            8   C1a C    24.6400  -17.0800
            9   C1a C    23.3800  -14.9800
            10  C8y C    17.3600  -18.5500
            11  C8x C    16.1476  -19.2500
            12  C8x C    16.1476  -20.6500
            13  C8y C    17.3600  -21.3500
            14  C8x C    18.5724  -20.6500
            15  C8x C    18.5724  -19.2500
            16  C1b C    17.3600  -22.7500
            17  C5a C    16.1476  -23.4500
            18  N1a N    14.9521  -22.7596
            19  O5a O    16.1475  -24.8498
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
///
ENTRY       D00236                      Drug
NAME        Atovaquone (JAN/USP/INN);
            Mepron (TN)
FORMULA     C22H19ClO3
EXACT_MASS  366.1023
MOL_WEIGHT  366.8375
REMARK      Same as: C06835
            Therapeutic category: 6290
            ATC code: P01AX06
            Product: D00236<JP/US>
            Product (mixture): D02472<JP/US>
EFFICACY    Antifungal (pneumocystic)
  DISEASE   Pneumocystis jiroveci pneumonia [DS:H01521]
COMMENT     Naphthoquinone derivative
TARGET      Cytochrome b [KO:K00412]
INTERACTION  
DBLINKS     CAS: 95233-18-4
            PubChem: 7847303
            ChEBI: 575568
            PDB-CCD: AOQ
            LigandBox: D00236
            NIKKAJI: J389.528I
ATOM        26
            1   C2y C    29.8456  -16.7257
            2   C1y C    31.0510  -17.4304
            3   C5x C    28.6285  -17.4245
            4   C2y C    29.8513  -15.3223
            5   C1x C    31.0510  -18.8338
            6   C1x C    32.2681  -16.7257
            7   C8y C    27.4173  -16.7141
            8   O5x O    28.6226  -18.8221
            9   C5x C    28.6402  -14.6235
            10  O1a O    31.0627  -14.6293
            11  C1x C    32.2681  -19.5267
            12  C1x C    33.4736  -17.4304
            13  C8y C    27.4231  -15.3107
            14  C8x C    26.2176  -17.4188
            15  O5x O    28.6459  -13.2202
            16  C1y C    33.4736  -18.8338
            17  C8x C    26.2176  -14.6176
            18  C8x C    25.0005  -16.7141
            19  C8y C    34.6907  -19.5267
            20  C8x C    25.0005  -15.3107
            21  C8x C    34.6907  -20.9302
            22  C8x C    35.9076  -18.8338
            23  C8x C    35.9076  -21.6348
            24  C8x C    37.1130  -19.5267
            25  C8y C    37.1130  -20.9302
            26  X   Cl   38.3300  -21.6290
BOND        29
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 2
            15   11  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   25  26 1
            26    9  13 1
            27   12  16 1
            28   18  20 2
            29   24  25 1
///
ENTRY       D00237                      Drug
NAME        Auranofin (JP18/USAN/INN);
            Ridaura (TN)
FORMULA     C20H34AuO9PS
EXACT_MASS  678.1327
MOL_WEIGHT  678.4839
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01912  Gold preparations
REMARK      Same as: C06836
            Therapeutic category: 4420
            ATC code: M01CB03
            Product: D00237<JP/US>
EFFICACY    Antirheumatic
  DISEASE   Rheumatoid arthritis [DS:H00630]
INTERACTION  
DBLINKS     CAS: 34031-32-8
            PubChem: 7847304
            ChEBI: 2922
            NIKKAJI: J365.199A
ATOM        32
            1   C1y C    21.1994  -18.7984
            2   C1y C    22.4105  -18.0938
            3   C1y C    19.9823  -18.0938
            4   O7a O    21.1994  -21.9460
            5   C1y C    22.4105  -16.6905
            6   O7a O    23.6219  -18.7984
            7   C1y C    19.9823  -16.6905
            8   O7a O    18.7710  -18.7984
            9   C7a C    22.4105  -22.6391
            10  O2x O    21.1994  -15.9974
            11  S2a S    23.6160  -15.9917
            12  C7a C    24.8330  -19.4855
            13  C1b C    18.7652  -15.9974
            14  C7a C    17.5481  -19.4855
            15  C1a C    23.6219  -21.9343
            16  O6a O    22.4048  -24.0367
            17  Z   Au   23.6043  -14.5882
            18  C1a C    26.0326  -18.7810
            19  O6a O    24.8214  -20.8891
            20  O7a O    17.5481  -16.6846
            21  C1a C    16.3311  -18.7926
            22  O6a O    17.5422  -20.8891
            23  P1a P    25.0077  -14.5882
            24  C7a C    16.3311  -15.9917
            25  C1b C    25.0019  -15.9917
            26  C1b C    25.0019  -13.1907
            27  C1b C    26.4053  -14.5882
            28  C1a C    15.1199  -16.6788
            29  O6a O    16.3253  -14.5882
            30  C1a C    26.2073  -12.4803
            31  C1a C    27.3895  -15.5840
            32  C1a C    26.2712  -16.5244
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   17  23 2
            23   20  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   27  31 1
            31    7  10 1
            32   25  32 1
///
ENTRY       D00238                      Drug
NAME        Azathioprine (JP18/USP/INN);
            Azasan (TN);
            Imuran (TN);
            Jayempi (TN)
FORMULA     C9H7N7O2S
EXACT_MASS  277.0382
MOL_WEIGHT  277.2626
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Same as: C06837
            Therapeutic category: 3999
            ATC code: L04AX01
            Chemical structure group: DG00743
            Product (DG00743): D00238<JP/US> D03033<US>
EFFICACY    Immunosuppressant, Nucleic acid biosynthesis inhibitor
  DISEASE   Prevention of rejection in renal homotransplantation [DS:H00083]
            Rheumatoid arthritis [DS:H00630]
COMMENT     Azathioprine is metabolized to 6-mercaptopurine (6-MP) [DR:D04931]
INTERACTION  
DBLINKS     CAS: 446-86-6
            PubChem: 7847305
            ChEBI: 2948
            LigandBox: D00238
            NIKKAJI: J2.047H
ATOM        19
            1   C8y C    22.2600  -23.0300
            2   C8y C    21.0700  -23.7300
            3   S2a S    22.2600  -21.6300
            4   N5x N    23.4500  -23.7300
            5   C8y C    21.0700  -25.1300
            6   N4x N    19.7400  -23.2400
            7   C8y C    21.0700  -20.9300
            8   C8x C    23.4500  -25.1300
            9   N5x N    19.7400  -25.5500
            10  N5x N    22.2600  -25.8300
            11  C8x C    18.9000  -24.4300
            12  C8y C    21.0700  -19.5300
            13  O3a O    23.5200  -19.5300 #-
            14  N2b N    22.2600  -18.8300 #+
            15  N5x N    19.7400  -19.1100
            16  C8x C    18.9000  -20.2300
            17  N4y N    19.7400  -21.3500
            18  O3a O    22.2600  -17.4300
            19  C1a C    18.5276  -22.0500
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  10 2
            12    9  11 2
            13    7  12 2
            14   13  14 1
            15   12  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 1
            20   14  18 2
            21   17  19 1
///
ENTRY       D00240                      Drug
NAME        Aztreonam (JP18/USP/INN);
            Azactam (TN)
FORMULA     C13H17N5O8S2
EXACT_MASS  435.0519
MOL_WEIGHT  435.4328
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C06840
            Therapeutic category: 6122
            ATC code: J01DF01
            Chemical structure group: DG00589
            Product (DG00589): D00240<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Urinary tract infections [DS:H01176]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 78110-38-0
            PubChem: 7847306
            ChEBI: 161680
            LigandBox: D00240
            NIKKAJI: J20.598B
ATOM        28
            1   C2c C    15.4000  -22.4000
            2   C5a C    16.6124  -23.1000
            3   C8y C    14.1876  -23.1000
            4   N1b N    17.8079  -22.4096
            5   C1y C    18.9953  -23.0951
            6   O5a O    16.6125  -24.4998
            7   C8x C    13.0547  -22.3092
            8   S2x S    11.9564  -23.1439
            9   C8y C    12.4109  -24.4464
            10  N5x N    13.7900  -24.4167
            11  N1a N    11.6135  -25.5950 #+
            12  N2b N    15.4000  -21.0000
            13  O2a O    16.6124  -20.3000
            14  C5x C    18.9535  -24.4990
            15  N1y N    20.3512  -24.4712
            16  C1y C    20.3934  -23.0735
            17  S4a S    21.3599  -25.4900
            18  O5x O    17.9666  -25.4763
            19  C1a C    21.3655  -22.1157
            20  O1d O    22.3498  -24.5001
            21  O1d O    20.3699  -26.4800
            22  O1d O    22.4099  -26.4700 #-
            23  C1d C    16.6124  -18.9000
            24  C1a C    16.6124  -17.5000
            25  C1a C    15.2124  -18.9000
            26  C6a C    17.9900  -18.9000
            27  O6a O    18.6900  -20.1124
            28  O6a O    18.6900  -17.6876
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     5   4 1 #Up
            5     2   6 2
            6     3   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    9  11 1
            12    1  12 2
            13   12  13 1
            14    5  14 1
            15   14  15 1
            16   15  16 1
            17    5  16 1
            18   15  17 1
            19   14  18 2
            20   16  19 1 #Down
            21   17  20 2
            22   17  21 2
            23   17  22 1
            24   13  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   26  27 2
            29   26  28 1
///
ENTRY       D00241                      Drug
NAME        Baclofen (JP18/USP/INN);
            Kemstro (TN);
            Lioresal (TN)
FORMULA     C10H12ClNO2
EXACT_MASS  213.0557
MOL_WEIGHT  213.6608
CLASS       Neuropsychiatric agent
             DG01565  GABA-B receptor agonist
            Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Therapeutic category: 1249
            ATC code: M03BX01
            Product: D00241<JP/US>
EFFICACY    Antispasmodic, Muscle relaxant, GABA-B receptor agonist
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     GABA (gamma-aminobutyric acid) mimetic
TARGET      GABBR [HSA:2550 9568] [KO:K04615]
INTERACTION  
DBLINKS     CAS: 1134-47-0
            PubChem: 7847307
            ChEBI: 2972
            LigandBox: D00241
            NIKKAJI: J3.661G
ATOM        14
            1   C8y C    21.8514  -16.2984
            2   C1c C    21.8514  -14.8937
            3   C8x C    20.6389  -17.0038
            4   C8x C    23.0637  -17.0038
            5   C1b C    20.6448  -14.2001
            6   C1b C    23.0637  -14.2001
            7   C8x C    20.6389  -18.4027
            8   C8x C    23.0637  -18.4027
            9   C6a C    19.4265  -14.8937
            10  N1a N    24.2820  -14.8937
            11  C8y C    21.8514  -19.1022
            12  O6a O    18.2140  -14.2001
            13  O6a O    19.4265  -16.2984
            14  X   Cl   21.8514  -20.5011
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14    8  11 2
///
ENTRY       D00242                      Drug
NAME        Benzonatate (USP/INN);
            Tessalon perles (TN)
FORMULA     C30H53NO11
EXACT_MASS  603.3619
MOL_WEIGHT  603.7419
REMARK      ATC code: R05DB01
            Product: D00242<US>
EFFICACY    Antitussive
DBLINKS     CAS: 104-31-4
            PubChem: 7847308
            ChEBI: 3032
            LigandBox: D00242
            NIKKAJI: J5.030J
ATOM        42
            1   C8x C    12.6020  -27.3055
            2   C8y C    12.6020  -28.7058
            3   C8x C    13.8146  -29.4060
            4   C8x C    15.0274  -28.7058
            5   C8y C    15.0274  -27.3055
            6   C8x C    13.8146  -26.6053
            7   C7a C    16.2588  -26.5943
            8   O7a O    17.4643  -27.2902
            9   O6a O    16.2585  -25.2051
            10  C1b C    18.6469  -26.6072
            11  C1b C    19.8412  -27.2967
            12  N1b N    11.3893  -29.4060
            13  C1b C    10.1935  -28.7154
            14  C1b C     9.0058  -29.4011
            15  C1b C     7.8143  -28.7129
            16  C1a C     6.6245  -29.3998
            17  O2a O    21.2394  -26.6105
            18  C1a C    22.4308  -27.2984
            19  O2a O    17.4643  -27.2902
            20  C1b C    18.6469  -26.6072
            21  C1b C    19.8412  -27.2967
            22  O2a O    17.4643  -27.2902
            23  C1b C    18.6469  -26.6072
            24  C1b C    19.8412  -27.2967
            25  O2a O    17.4643  -27.2902
            26  C1b C    18.6469  -26.6072
            27  C1b C    19.8412  -27.2967
            28  O2a O    17.4643  -27.2902
            29  C1b C    18.6469  -26.6072
            30  C1b C    19.8412  -27.2967
            31  O2a O    17.4643  -27.2902
            32  C1b C    18.6469  -26.6072
            33  C1b C    19.8412  -27.2967
            34  O2a O    17.4643  -27.2902
            35  C1b C    18.6469  -26.6072
            36  C1b C    19.8412  -27.2967
            37  O2a O    17.4643  -27.2902
            38  C1b C    18.6469  -26.6072
            39  C1b C    19.8412  -27.2967
            40  O2a O    17.4643  -27.2902
            41  C1b C    18.6469  -26.6072
            42  C1b C    19.8412  -27.2967
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   9 2
            9     2  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   17  18 1
            15    7   8 1
            16    8  10 1
            17   10  11 1
            18   11  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  17 1
BRACKET     1    17.0800  -28.1400   17.0800  -26.3200
            1    19.9500  -26.3200   19.9500  -28.1400
            1  9
  ORIGINAL  1    8  10  11
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34
            1   35  36  37  38  39  40  41  42
///
ENTRY       D00243                      Drug
NAME        Benzquinamide (USAN)
FORMULA     C22H32N2O5
EXACT_MASS  404.2311
MOL_WEIGHT  404.4999
EFFICACY    Anti-emetic
DBLINKS     CAS: 63-12-7
            PubChem: 7847309
            ChEBI: 27662
            LigandBox: D00243
            NIKKAJI: J4.826G
ATOM        29
            1   C8y C     6.5100  -20.9300
            2   C8y C     6.5100  -22.3300
            3   C8x C     7.7224  -23.0300
            4   C8y C     8.9349  -22.3300
            5   C8y C     8.9349  -20.9300
            6   C8x C     7.7224  -20.2300
            7   C1x C    10.1473  -23.0300
            8   C1x C    11.3597  -22.3300
            9   N1y N    11.3597  -20.9300
            10  C1y C    10.1473  -20.2300
            11  C1x C    12.5722  -20.2300
            12  C1y C    12.5722  -18.8300
            13  C1y C    11.3597  -18.1300
            14  C1x C    10.1473  -18.8300
            15  C1b C    14.9970  -20.2300
            16  N1c N    14.9970  -18.8300
            17  C5a C    13.7846  -18.1300
            18  C1a C    16.2095  -20.9300
            19  C1a C    17.4219  -18.8300
            20  C1b C    16.2095  -18.1300
            21  O5a O    13.7846  -16.7300
            22  O7a O    11.3597  -16.7300
            23  O2a O     5.2976  -20.2300
            24  C1a C     4.0851  -20.9300
            25  C1a C     4.0851  -22.3300
            26  O2a O     5.2976  -23.0300
            27  C7a C    10.1326  -16.0214
            28  C1a C     8.9296  -16.7159
            29  O6a O    10.1328  -14.6301
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   19  20 1
            22   16  20 1
            23   17  21 2
            24   22  13 1
            25    1  23 1
            26   23  24 1
            27   25  26 1
            28    2  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D00244                      Drug
NAME        Betamethasone (JP18/USP/INN);
            Celestone (TN);
            Rinderon (TN)
FORMULA     C22H29FO5
EXACT_MASS  392.1999
MOL_WEIGHT  392.4611
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C06848
            Therapeutic category: 2454
            ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
            Product (mixture): D04447<JP> D10300<US>
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 378-44-9
            PubChem: 7847310
            ChEBI: 3077
            LigandBox: D00244
            NIKKAJI: J2.038I
ATOM        28
            1   C2x C     6.7900  -14.9100
            2   C5x C     6.7900  -16.3100
            3   C2x C     8.0024  -17.0100
            4   C2y C     9.2149  -16.3100
            5   C1z C     9.2149  -14.9100
            6   C2x C     8.0024  -14.2100
            7   C1x C    10.4273  -17.0100
            8   C1x C    11.6397  -16.3100
            9   C1y C    11.6397  -14.9100
            10  C1z C    10.4273  -14.2100
            11  C1y C    12.8522  -14.2100
            12  C1z C    12.8522  -12.8100
            13  C1x C    11.6397  -12.1100
            14  C1y C    10.4273  -12.8100
            15  C1x C    15.2770  -14.2100
            16  C1y C    15.2770  -12.8100
            17  C1z C    14.0646  -12.1100
            18  C1a C     9.2149  -13.5100
            19  O1a O     9.2169  -12.1112
            20  C1a C    12.8522  -11.4100
            21  C1a C    16.4766  -12.1173
            22  C5a C    14.0646  -10.3600
            23  X   F    10.4273  -15.6100
            24  O1a O    15.2770  -11.4100
            25  O5x O     5.5776  -17.0100
            26  O5a O    15.2811   -9.6577
            27  C1b C    12.8562   -9.6623
            28  O1a O    11.6627  -10.3516
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
///
ENTRY       D00245                      Drug
NAME        Bisacodyl (JP18/USP/INN);
            Dulcolax (TN)
FORMULA     C22H19NO4
EXACT_MASS  361.1314
MOL_WEIGHT  361.3906
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2359
            ATC code: A06AB02 A06AG02
            Chemical structure group: DG00069
            Product (DG00069): D00245<JP>
EFFICACY    Laxative (suppository)
INTERACTION  
DBLINKS     CAS: 603-50-9
            PubChem: 7847311
            ChEBI: 3125
            LigandBox: D00245
            NIKKAJI: J3.307C
ATOM        27
            1   C1c C    21.2100  -18.0668
            2   C8y C    19.9987  -18.7657
            3   C8y C    22.4213  -18.7716
            4   C8y C    21.2100  -16.6633
            5   C8x C    19.9987  -20.1693
            6   C8x C    18.7872  -18.0668
            7   C8x C    22.4156  -20.1693
            8   C8x C    23.6328  -18.0668
            9   C8x C    22.4272  -15.9703
            10  N5x N    20.0044  -15.9703
            11  C8x C    18.7872  -20.8623
            12  C8x C    17.5700  -18.7657
            13  C8x C    23.6328  -20.8682
            14  C8x C    24.8441  -18.7716
            15  C8x C    22.4330  -14.5725
            16  C8x C    20.0044  -14.5666
            17  C8y C    17.5700  -20.1693
            18  C8y C    24.8441  -20.1693
            19  C8x C    21.2157  -13.8620
            20  O7a O    16.3644  -20.8682
            21  O7a O    26.0496  -20.8682
            22  C7a C    15.1472  -20.1693
            23  C7a C    27.2669  -20.1693
            24  C1a C    15.1472  -18.7716
            25  O6a O    13.9359  -20.8682
            26  C1a C    27.2669  -18.7716
            27  O6a O    28.4783  -20.8682
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 2
            27   12  17 2
            28   14  18 1
            29   16  19 2
///
ENTRY       D00246                      Drug
NAME        Budesonide (JAN/USP/INN);
            Entocort EC (TN);
            Pulmicort (TN);
            Rhinocort (TN);
            Uceris (TN)
FORMULA     C25H34O6
EXACT_MASS  430.2355
MOL_WEIGHT  430.5339
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2290 2399
            ATC code: A07EA06 D07AC09 R01AD05 R03BA02
            Product: D00246<JP/US>
            Product (mixture): D09595<JP/US> D11584<JP/US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Crohn's disease [DS:H00286]
            Perennial allergic rhinitis [DS:H01360]
            Distal ulcerative colitis [DS:H01466]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 51333-22-3
            PubChem: 7847312
            ChEBI: 3207
            PDB-CCD: 8W5
            LigandBox: D00246
            NIKKAJI: J11.656D
ATOM        31
            1   C2x C    16.6600  -25.0600
            2   C5x C    16.6600  -26.4600
            3   C2x C    17.8500  -27.1600
            4   C2y C    19.1100  -26.4600
            5   C1z C    19.1100  -25.0600
            6   C2x C    17.8500  -24.3600
            7   C1x C    20.3000  -27.1600
            8   C1x C    21.4900  -26.4600
            9   C1y C    21.4900  -25.0600
            10  C1y C    20.3000  -24.3600
            11  C1y C    22.7500  -24.3600
            12  C1z C    22.7500  -22.9600
            13  C1x C    21.4900  -22.2600
            14  C1y C    20.3000  -22.9600
            15  C1x C    25.1300  -24.3600
            16  C1y C    25.1300  -22.9600
            17  C1z C    23.9400  -22.2600
            18  O5x O    15.4700  -27.1600
            19  C1a C    19.1100  -23.6600
            20  O1a O    19.1100  -22.2600
            21  C1a C    22.7500  -21.5600
            22  C5a C    23.9400  -20.7200
            23  O2x O    25.1300  -21.5600
            24  O2x O    26.5300  -22.6100
            25  C1y C    26.5300  -21.5600
            26  C1b C    27.7200  -20.8600
            27  C1b C    28.9100  -21.5600
            28  C1a C    30.1000  -20.8600
            29  O5a O    25.1524  -20.0200
            30  C1b C    22.7276  -20.0200
            31  O1a O    21.5321  -20.7104
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28   23  25 1
            29   25  24 1
            30   26  27 1
            31   26  25 1
            32   27  28 1
            33   22  29 2
            34   22  30 1
            35   30  31 1
///
ENTRY       D00247                      Drug
NAME        Bumetanide (JP18/USP/INN);
            Bumex (TN)
FORMULA     C17H20N2O5S
EXACT_MASS  364.1093
MOL_WEIGHT  364.4161
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01746  Piretanide type diuretic
             DG01748  Loop diuretic
              DG01746  Piretanide type diuretic
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      ATC code: C03CA02
            Product: D00247<US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
  DISEASE   Nephrotic syndrome [DS:H01657]
COMMENT     Loop diuretic
            Sulfonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
            SLC12A4 [HSA:6560] [KO:K14427]
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 28395-03-1
            PubChem: 7847313
            ChEBI: 3213
            PDB-CCD: 82U
            LigandBox: D00247
            NIKKAJI: J3.168B
ATOM        25
            1   C8y C    20.0084  -14.7933
            2   C8y C    18.8179  -15.4820
            3   C8y C    20.0027  -13.4217
            4   O2a O    21.1932  -15.4761
            5   C8x C    17.6215  -14.7933
            6   N1b N    18.8237  -16.8592
            7   C8x C    18.8120  -12.7330
            8   S4a S    21.1932  -12.7330
            9   C8y C    22.6347  -16.1998
            10  C8y C    17.6215  -13.4217
            11  C1b C    17.6272  -17.5479
            12  N1a N    22.5648  -11.8226
            13  O3c O    21.9169  -13.9061
            14  O3c O    20.4812  -11.4083
            15  C8x C    22.6347  -17.5772
            16  C8x C    23.8311  -15.5052
            17  C6a C    16.4367  -12.7273
            18  C1b C    16.4367  -16.8651
            19  C8x C    23.8311  -18.2658
            20  C8x C    25.0159  -16.1998
            21  O6a O    15.2403  -13.4217
            22  O6a O    16.4367  -11.3557
            23  C1b C    15.2460  -17.5479
            24  C8x C    25.0159  -17.5772
            25  C1a C    14.0555  -16.8651
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 2
            24   23  25 1
            25    7  10 2
            26   20  24 1
///
ENTRY       D00248                      Drug
NAME        Busulfan (JP18/USP/INN);
            Myleran (TN)
FORMULA     C6H14O6S2
EXACT_MASS  246.0232
MOL_WEIGHT  246.3018
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01721  Methanesulfonate derivative
REMARK      Same as: C06862
            Therapeutic category: 4213
            ATC code: L01AB01
            Product: D00248<JP/US>
EFFICACY    Antineoplastic, Alkylating agent, Immunosuppressant
  DISEASE   Chronic myelogenous (myeloid, myelocytic, granulocytic) leukemia [DS:H00004]
COMMENT     Busulfan is clearly less effective in patients with chronic myelogenous leukemia who lack the Philadelphia (Ph1) chromosome.
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 55-98-1
            PubChem: 7847314
            ChEBI: 28901
            LigandBox: D00248
            NIKKAJI: J2.316G
ATOM        14
            1   S4a S    16.2149  -21.9100
            2   O2a O    17.4273  -22.6100
            3   C1b C    18.6397  -21.9100
            4   C1b C    19.8522  -22.6100
            5   C1b C    21.0646  -21.9100
            6   C1b C    22.2770  -22.6100
            7   O2a O    23.4895  -21.9100
            8   S4a S    24.7019  -22.6100
            9   C1a C    15.0024  -21.2100
            10  O3c O    16.9209  -20.6867
            11  O3c O    15.5214  -23.1115
            12  C1a C    25.9144  -23.3100
            13  O3c O    25.4243  -21.4059
            14  O3c O    23.9838  -23.8069
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1
            9     1  10 2
            10    1  11 2
            11    8  12 1
            12    8  13 2
            13    8  14 2
///
ENTRY       D00249                      Drug
NAME        Calcitonin salmon (JP18/USP/INN);
            Salmon calcitonin;
            Calcimar (TN);
            Fortical (TN);
            Miacalcin (TN)
FORMULA     C145H240N44O48S2
EXACT_MASS  3429.7133
MOL_WEIGHT  3431.8531
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      ATC code: H05BA01
            Product: D00249<US>
EFFICACY    Antiresorptive, Regulator (calcium)
  DISEASE   Paget's disease of bone [DS:H00437]
            Postmenopausal osteoporosis [DS:H01593]
TARGET      CALCR [HSA:799] [KO:K04576]
INTERACTION  
DBLINKS     CAS: 47931-85-1
            PubChem: 7847315
            ChEBI: 3306
            NIKKAJI: J407.295B
ATOM        239
            1   N1y N    31.8310  -21.0514
            2   C1y C    32.9628  -21.8642
            3   C5a C    31.8310  -19.6624
            4   C1x C    30.7195  -21.8642
            5   C5a C    34.1152  -21.1132
            6   C1x C    32.5203  -23.1918
            7   C1c C    30.6374  -18.9626
            8   O5a O    33.0452  -18.9626
            9   C1x C    31.1312  -23.1918
            10  N1b N    35.3395  -21.7717
            11  O5a O    34.0329  -19.7343
            12  C1b C    30.6580  -17.0899
            13  N1b N    29.4334  -19.6624
            14  C1c C    36.3995  -21.0824
            15  C8y C    29.5670  -16.3800
            16  C5a C    28.2192  -18.9626
            17  C5a C    37.4695  -21.7100
            18  C1b C    36.4302  -19.6418
            19  C8x C    28.3529  -17.1003
            20  C8x C    29.5569  -14.9599
            21  C1c C    27.0050  -19.6624
            22  O5a O    28.2398  -17.9027
            23  N1b N    37.4695  -23.0578
            24  O5a O    38.3853  -21.1544
            25  C1b C    35.3395  -19.0348
            26  C8x C    27.1184  -16.4006
            27  C8x C    28.3120  -14.2706
            28  N1b N    25.8320  -18.9626
            29  C1c C    27.0154  -21.0514
            30  C1c C    36.7596  -23.8605
            31  C1b C    35.4013  -17.7795
            32  C8y C    27.0978  -14.9910
            33  C5a C    24.6178  -19.6624
            34  C1a C    25.8320  -21.7410
            35  O1a O    28.2192  -21.7410
            36  C5a C    36.7492  -26.7827
            37  C1c C    35.4118  -23.8811
            38  N1b N    34.1358  -17.1311
            39  O1a O    25.8732  -14.2811
            40  C1c C    23.4036  -18.9626
            41  O5a O    24.6178  -21.0514
            42  N1b N    35.5660  -27.4825
            43  O5a O    37.9634  -27.4825
            44  C1a C    35.0576  -24.9100
            45  O1a O    34.6914  -22.6565
            46  C2c C    34.0842  -15.7214
            47  N1b N    22.1895  -19.6624
            48  C1b C    23.4036  -17.5736
            49  C1c C    34.3519  -26.7932
            50  N1a N    35.2676  -14.9498
            51  N2a N    32.8082  -15.0733
            52  C5a C    21.0063  -18.9626
            53  C1b C    22.1895  -16.8637
            54  C5a C    33.1377  -27.5132
            55  C1b C    34.3414  -25.6303
            56  C1c C    19.7921  -19.6624
            57  O5a O    21.0063  -17.5736
            58  C5a C    22.1895  -15.4848
            59  N1b N    31.9235  -26.8239
            60  O5a O    33.1583  -28.8820
            61  C5a C    32.8599  -25.2600
            62  N1b N    18.5881  -18.9626
            63  C1b C    19.7921  -21.0514
            64  N1a N    21.0063  -14.7749
            65  O5a O    23.4036  -14.7749
            66  C1c C    30.7400  -27.5237
            67  N1a N    32.7157  -23.9797
            68  O5a O    31.2342  -24.9822
            69  C5a C    17.3844  -19.6624
            70  C1c C    21.0063  -21.7410
            71  C5a C    29.5259  -26.8341
            72  C1c C    30.7505  -28.9228
            73  C1c C    16.1702  -18.9626
            74  O5a O    17.3844  -21.0514
            75  C1a C    21.0063  -23.1196
            76  C1a C    22.1895  -21.0514
            77  N1b N    28.3221  -27.5338
            78  O5a O    29.5157  -25.4450
            79  C1a C    29.5569  -29.6124
            80  O1a O    31.9748  -29.5814
            81  N1b N    14.9766  -19.6624
            82  C1b C    16.1702  -17.5736
            83  C1b C    27.1285  -26.8445
            84  C5a C    13.7830  -18.9626
            85  C1b C    14.9766  -16.8637
            86  C5a C    25.9248  -27.5338
            87  C1c C    12.5688  -19.6624
            88  O5a O    13.7830  -17.5736
            89  C1b C    14.9766  -15.4848
            90  N1b N    24.7106  -26.8651
            91  O5a O    25.9350  -28.9539
            92  C1b C    12.5688  -21.0514
            93  N1b N    11.3752  -18.9626
            94  C1b C    13.7830  -14.7749
            95  C1c C    23.5272  -27.5750
            96  C8y C    13.7830  -21.7410
            97  C5a C    10.1611  -19.6624
            98  N1a N    13.7830  -13.3960
            99  C5a C    22.3029  -26.8752
            100 C1b C    23.5272  -28.9539
            101 C8x C    15.0384  -21.1851
            102 N4x N    13.9167  -23.1196
            103 C1c C     8.9776  -18.9626
            104 O5a O    10.1611  -21.0514
            105 N1b N    21.0988  -27.5854
            106 O5a O    22.3029  -25.4862
            107 O1a O    22.3234  -29.6638
            108 N5x N    15.9643  -22.2244
            109 C8x C    15.2851  -23.4079
            110 N1b N     7.7634  -19.6624
            111 C1b C     8.9776  -17.5736
            112 C1b C    19.9052  -26.8958
            113 C5a C     6.5493  -18.9626
            114 C1c C    10.1611  -16.8637
            115 C5a C    18.7015  -27.5854
            116 C1c C     6.5493  -17.5736
            117 O5a O     5.3351  -19.6624
            118 C1a C    10.1405  -15.7832
            119 C1a C    11.1282  -17.3471
            120 N1b N    17.4873  -26.9063
            121 O5a O    18.7116  -28.9846
            122 N1b N     5.3351  -16.8637
            123 C1b C     7.7634  -16.8637
            124 C1c C    16.2833  -27.6060
            125 C5a C     5.3351  -15.4848
            126 C1b C     7.7121  -15.1658
            127 C5a C    15.0795  -26.9164
            128 C1c C    16.3039  -29.0052
            129 C1c C     4.1519  -14.7749
            130 O5a O     6.5493  -14.7749
            131 C6a C     8.7822  -14.1677
            132 N1y N    13.8549  -27.6367
            133 O5a O    15.0795  -25.5274
            134 C1a C    15.1001  -29.7049
            135 O1a O    17.5079  -29.6948
            136 N1b N     4.1519  -13.3960
            137 C1b C     2.9479  -15.4848
            138 O6a O     8.4530  -12.8198
            139 O6a O     9.9862  -14.6203
            140 C1y C    12.6924  -26.7932
            141 C1x C    13.4023  -28.9846
            142 C5a C     2.9479  -12.6963
            143 C1b C     2.9479  -16.8637
            144 C1x C    11.5501  -27.6367
            145 C5a C    12.6924  -25.3833
            146 C1x C    11.9926  -28.9846
            147 C1c C     2.9479  -11.3072
            148 O5a O     1.7546  -13.3960
            149 C5a C     4.0182  -18.0057
            150 N1a N    14.1371  -24.3934
            151 O5a O    11.4782  -24.6734
            152 N1b N     4.1519  -10.6179
            153 C1b C     1.7546  -10.6179
            154 N1a N     3.1538  -19.2404
            155 O5a O     5.3043  -18.0367
            156 C5a C     4.1519   -9.2286
            157 O1a O     1.7546   -9.2286
            158 C1c C     5.3351   -8.5187
            159 O5a O     2.9479   -8.5187
            160 N1b N     6.5493   -9.2286
            161 C1b C     5.3351   -7.1297
            162 C5a C     7.7634   -8.5187
            163 C1c C     4.1519   -6.4505
            164 C1c C     7.7634   -7.1297
            165 O5a O     8.9776   -9.2286
            166 C1a C     2.9479   -7.1297
            167 C1a C     4.1519   -5.0615
            168 N1b N     8.9776   -6.4505
            169 C1b C     6.5493   -6.4505
            170 C5a C    10.1611   -7.1297
            171 C1b C     6.5493   -5.0615
            172 C1b C    11.3752   -6.4505
            173 O5a O    10.1611   -8.5187
            174 C1b C     5.3351   -4.3412
            175 N1b N    12.5688   -7.1297
            176 C1b C     5.3351   -2.9727
            177 C5a C    13.7830   -6.4505
            178 N1a N     4.1519   -2.2834
            179 C1c C    14.9766   -7.1297
            180 O5a O    13.7830   -5.0615
            181 N1b N    16.1702   -6.4505
            182 C1b C    14.9766   -8.5187
            183 C5a C    17.3844   -7.1297
            184 C1c C    13.7830   -9.2286
            185 C1c C    18.5881   -6.4505
            186 O5a O    17.3844   -8.5187
            187 C1a C    13.7830  -10.6179
            188 C1a C    12.5688   -8.5187
            189 N1b N    19.7921   -7.1297
            190 C1c C    18.5881   -5.0615
            191 C5a C    21.0063   -6.4505
            192 C1a C    19.7921   -4.3412
            193 C1a C    17.3844   -4.3412
            194 C1c C    22.1895   -7.1297
            195 O5a O    21.0063   -5.0615
            196 N1b N    23.4036   -6.4505
            197 C1b C    22.2205  -10.7928
            198 C5a C    24.6178   -7.1297
            199 S3a S    23.3317  -11.5027
            200 C1c C    25.8320   -6.4505
            201 O5a O    24.6178   -8.5187
            202 S3a S    24.5355  -10.6487
            203 N1b N    27.0154   -7.1297
            204 C1c C    25.8320   -5.0615
            205 C1b C    25.8114  -11.4409
            206 C5a C    28.2192   -6.4505
            207 C1a C    24.6178   -4.3412
            208 O1a O    27.0154   -4.3412
            209 C1c C    26.9537  -10.6487
            210 C1c C    29.4334   -7.1297
            211 O5a O    28.2192   -5.0615
            212 C5a C    28.1884  -11.4409
            213 N1a N    26.9226   -9.2698
            214 N1b N    30.6374   -6.4505
            215 C1b C    29.4540   -8.2719
            216 N1b N    29.4951  -10.7412
            217 O5a O    28.2090  -12.3671
            218 C5a C    31.8310   -7.1297
            219 O1a O    28.3323   -8.6217
            220 C1c C    30.7195  -11.5439
            221 C1c C    33.0452   -6.4505
            222 O5a O    31.8310   -8.5187
            223 C5a C    31.9029  -10.7928
            224 C1b C    30.6580  -13.0051
            225 N1b N    34.2593   -7.1297
            226 C1b C    33.0452   -5.0615
            227 N1b N    33.1890  -11.5027
            228 O5a O    31.8310   -9.5067
            229 O1a O    31.9235  -13.7768
            230 C5a C    34.8356   -9.0743
            231 C1c C    34.2593   -4.3412
            232 C1c C    34.3414  -10.7928
            233 O5a O    36.0599   -9.0743
            234 C1a C    34.2593   -2.9727
            235 C1a C    35.4529   -5.0615
            236 C1b C    35.4118  -11.4821
            237 C5a C    36.8584  -10.7412
            238 N1a N    37.8154  -11.3792
            239 O5a O    36.9202   -9.6299
BOND        243
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1
            45   38  46 1
            46   40  47 1
            47   40  48 1
            48   42  49 1
            49   46  50 1
            50   46  51 2
            51   47  52 1
            52   48  53 1
            53   49  54 1
            54   49  55 1
            55   52  56 1
            56   52  57 2
            57   53  58 1
            58   54  59 1
            59   54  60 2
            60   55  61 1
            61   56  62 1
            62   56  63 1
            63   58  64 1
            64   58  65 2
            65   59  66 1
            66   61  67 1
            67   61  68 2
            68   62  69 1
            69   63  70 1
            70   66  71 1
            71   66  72 1
            72   69  73 1
            73   69  74 2
            74   70  75 1
            75   70  76 1
            76   71  77 1
            77   71  78 2
            78   72  79 1
            79   72  80 1
            80   73  81 1
            81   73  82 1
            82   77  83 1
            83   81  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 2
            88   85  89 1
            89   86  90 1
            90   86  91 2
            91   87  92 1
            92   87  93 1
            93   89  94 1
            94   90  95 1
            95   92  96 1
            96   93  97 1
            97   94  98 1
            98   95  99 1
            99   95 100 1
            100  96 101 2
            101  96 102 1
            102  97 103 1
            103  97 104 2
            104  99 105 1
            105  99 106 2
            106 100 107 1
            107 101 108 1
            108 102 109 1
            109 103 110 1
            110 103 111 1
            111 105 112 1
            112 110 113 1
            113 111 114 1
            114 112 115 1
            115 113 116 1
            116 113 117 2
            117 114 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 116 123 1
            123 120 124 1
            124 122 125 1
            125 123 126 1
            126 124 127 1
            127 124 128 1
            128 125 129 1
            129 125 130 2
            130 126 131 1
            131 127 132 1
            132 127 133 2
            133 128 134 1
            134 128 135 1
            135 129 136 1
            136 129 137 1
            137 131 138 1
            138 131 139 2
            139 132 140 1
            140 132 141 1
            141 136 142 1
            142 137 143 1
            143 140 144 1
            144 140 145 1
            145 141 146 1
            146 142 147 1
            147 142 148 2
            148 143 149 1
            149 145 150 1
            150 145 151 2
            151 147 152 1
            152 147 153 1
            153 149 154 1
            154 149 155 2
            155 152 156 1
            156 153 157 1
            157 156 158 1
            158 156 159 2
            159 158 160 1
            160 158 161 1
            161 160 162 1
            162 161 163 1
            163 162 164 1
            164 162 165 2
            165 163 166 1
            166 163 167 1
            167 164 168 1
            168 164 169 1
            169 168 170 1
            170 169 171 1
            171 170 172 1
            172 170 173 2
            173 171 174 1
            174 172 175 1
            175 174 176 1
            176 175 177 1
            177 176 178 1
            178 177 179 1
            179 177 180 2
            180 179 181 1
            181 179 182 1
            182 181 183 1
            183 182 184 1
            184 183 185 1
            185 183 186 2
            186 184 187 1
            187 184 188 1
            188 185 189 1
            189 185 190 1
            190 189 191 1
            191 190 192 1
            192 190 193 1
            193 191 194 1
            194 191 195 2
            195 194 196 1
            196 194 197 1
            197 196 198 1
            198 197 199 1
            199 198 200 1
            200 198 201 2
            201 199 202 1
            202 200 203 1
            203 200 204 1
            204 202 205 1
            205 203 206 1
            206 204 207 1
            207 204 208 1
            208 205 209 1
            209 206 210 1
            210 206 211 2
            211 209 212 1
            212 209 213 1
            213 210 214 1
            214 210 215 1
            215 212 216 1
            216 212 217 2
            217 214 218 1
            218 215 219 1
            219 216 220 1
            220 218 221 1
            221 218 222 2
            222 220 223 1
            223 220 224 1
            224 221 225 1
            225 221 226 1
            226 223 227 1
            227 223 228 2
            228 224 229 1
            229 225 230 1
            230 226 231 1
            231 227 232 1
            232 230 233 2
            233 231 234 1
            234 231 235 1
            235 232 236 1
            236 236 237 1
            237 237 238 1
            238 237 239 2
            239   6   9 1
            240  27  32 2
            241 108 109 2
            242 144 146 1
            243 230 232 1
///
ENTRY       D00250                      Drug
NAME        Capsaicin (JAN/USP);
            Zostrix (TN)
FORMULA     C18H27NO3
EXACT_MASS  305.1991
MOL_WEIGHT  305.4119
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Same as: C06866
            ATC code: M02AB01 N01BX04
            Product: D00250<US>
EFFICACY    Analgesic (topical), Transient receptor potential (TRP) channel agonist
COMMENT     Antineuralgic, specific pain syndromes, topical
TARGET      TRPV1 [HSA:7442] [KO:K05222]
INTERACTION  
DBLINKS     CAS: 404-86-4
            PubChem: 7847316
            ChEBI: 3374
            PDB-CCD: 4DY
            LigandBox: D00250
            NIKKAJI: J1.529F
ATOM        22
            1   C8y C    14.3789  -14.5250
            2   C8x C    13.1676  -15.2238
            3   C8x C    14.3789  -13.1272
            4   C1b C    15.5904  -15.2238
            5   C8y C    11.9504  -14.5250
            6   C8x C    13.1676  -12.4226
            7   N1b N    16.8017  -14.5250
            8   C8y C    11.9504  -13.1272
            9   O2a O    10.7391  -15.2238
            10  C5a C    18.0189  -15.2179
            11  O1a O    10.7391  -12.4226
            12  C1a C     9.5219  -14.5307
            13  C1b C    19.2244  -14.5250
            14  O5a O    18.0189  -16.6216
            15  C1b C    20.4357  -15.2179
            16  C1b C    21.6529  -14.5190
            17  C1b C    22.8644  -15.2179
            18  C2b C    24.0816  -14.5190
            19  C2b C    25.2929  -15.2179
            20  C1c C    26.5042  -14.5190
            21  C1a C    27.7214  -15.2122
            22  C1a C    26.5042  -13.1156
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 1
///
ENTRY       D00251                      Drug
NAME        Captopril (JP18/USP/INN);
            Apopril (TN);
            Capoten (TN)
FORMULA     C9H15NO3S
EXACT_MASS  217.0773
MOL_WEIGHT  217.2853
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C06867
            Therapeutic category: 2144
            ATC code: C09AA01
            Product: D00251<JP/US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
            Diabetic Nephropathy [DS:H01456]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 62571-86-2
            PubChem: 7847317
            ChEBI: 3380
            PDB-CCD: X8Z
            LigandBox: D00251
            NIKKAJI: J3.203D
ATOM        14
            1   C1x C    30.3001  -29.3105
            2   C1x C    30.7108  -30.6489
            3   C1x C    32.1107  -30.6718
            4   C1y C    32.5650  -29.3476
            5   N1y N    31.4460  -28.5062
            6   C5a C    31.4460  -27.1062
            7   O5a O    32.6533  -26.4091
            8   C1c C    30.2145  -26.3954
            9   C1b C    29.0237  -27.0832
            10  S1a S    27.8339  -26.3964
            11  C6a C    33.8944  -28.9394
            12  O6a O    35.2472  -29.5220
            13  O6a O    33.8637  -27.5503
            14  C1a C    30.2142  -24.9902
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 2
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11    4  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    8  14 1 #Up
///
ENTRY       D00252                      Drug
NAME        Carbamazepine (JP18/USP/INN);
            Equetro (TN);
            Tegretol (TN)
FORMULA     C15H12N2O
EXACT_MASS  236.095
MOL_WEIGHT  236.2686
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02034  Carboxamide antiepileptic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Same as: C06868
            Therapeutic category: 1139 1179
            ATC code: N03AF01
            Product: D00252<JP/US>
EFFICACY    Analgesic, Antiepileptic
  DISEASE   Trigeminal neuralgia [DS:H01638]
COMMENT     Carboxamide derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     CAS: 298-46-4
            PubChem: 7847318
            ChEBI: 3387
            PDB-CCD: N6W
            LigandBox: D00252
            NIKKAJI: J8.590A
ATOM        18
            1   C8y C    25.8138  -16.0918
            2   N1y N    27.0678  -15.4768
            3   C8y C    28.3384  -16.0677
            4   C8y C    28.6645  -17.4200
            5   C8y C    25.5184  -17.4703
            6   C2x C    27.8109  -18.5337
            7   C2x C    26.4089  -18.5521
            8   C8x C    24.7745  -15.1529
            9   C8x C    23.4416  -15.5834
            10  C8x C    23.1462  -16.9619
            11  C8x C    24.1856  -17.9009
            12  C8x C    30.0176  -17.7825
            13  C8x C    31.0080  -16.7920
            14  C8x C    30.6455  -15.4389
            15  C8x C    29.2925  -15.0764
            16  C5a C    27.1234  -14.0772
            17  O5a O    25.8856  -13.3793
            18  N1a N    28.3126  -13.3740
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1
///
ENTRY       D00253            Mixture   Drug
NAME        Carbidopa hydrate and levodopa;
            Parcopa (TN);
            Sinemet (TN)
COMPONENT   Carbidopa [DR:D00558], Levodopa [DR:D00059]
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: N04BA02
            Product: D00253<JP/US>
EFFICACY    Antiparkinsonian
  DISEASE   Parkinson disease [DS:H00057]
            Parkinsonism [DS:H01600]
INTERACTION  
DBLINKS     PubChem: 7847319
            LigandBox: D00253
///
ENTRY       D00254                      Drug
NAME        Carmustine (JAN/USP/INN);
            Bicnu (TN);
            Gliadel (TN)
FORMULA     C5H9Cl2N3O2
EXACT_MASS  213.0072
MOL_WEIGHT  214.0499
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      Same as: C06873
            Therapeutic category: 4219
            ATC code: L01AD01
            Product: D00254<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Glioma [DS:H00042]
            Glioblastoma [DS:H00042]
            Medulloblastoma [DS:H01667]
            Astrocytoma [DS:H00042]
            Ependymoma [DS:H00042]
            Multiple myeloma [DS:H00010]
            Hodgkin's lymphoma [DS:H00007]
            Non-Hodgkin's lymphomas [DS:H02418]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 154-93-8
            PubChem: 7847320
            ChEBI: 3423
            LigandBox: D00254
            NIKKAJI: J2.968H
ATOM        12
            1   N1c N    23.3800  -16.1000
            2   C5a C    22.1900  -15.4700
            3   C1b C    24.5700  -15.4700
            4   N2b N    23.3800  -17.5000
            5   N1b N    20.9300  -16.1000
            6   O5a O    22.1900  -14.0700
            7   C1b C    25.8300  -16.1000
            8   O3a O    22.1900  -18.2700
            9   C1b C    19.7400  -15.4700
            10  X   Cl   27.0200  -15.4700
            11  C1b C    18.4800  -16.1000
            12  X   Cl   17.2900  -15.4700
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
///
ENTRY       D00255                      Drug
NAME        Carvedilol (JP18/USP/INN);
            Artist (TN);
            Coreg (TN)
FORMULA     C24H26N2O4
EXACT_MASS  406.1893
MOL_WEIGHT  406.4742
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C06875
            Therapeutic category: 2149
            ATC code: C07AG02
            Chemical structure group: DG00321
            Product (DG00321): D00255<JP/US> D03415<US>
EFFICACY    Antihypertensive, alpha1/beta-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2E1 [HSA:1571]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 72956-09-3
            PubChem: 7847321
            ChEBI: 3441
            LigandBox: D00255
            NIKKAJI: J33.955E
ATOM        30
            1   C8y C    17.5000  -16.5200
            2   C8y C    16.1700  -16.0300
            3   C8y C    17.5000  -17.9200
            4   C8y C    18.7600  -15.8200
            5   C8y C    15.3300  -17.1500
            6   C8x C    15.6800  -14.7000
            7   N4x N    16.1700  -18.3400
            8   C8x C    18.6900  -18.6200
            9   C8x C    19.9500  -16.5200
            10  O2a O    18.7600  -14.4200
            11  C8x C    13.9300  -16.9400
            12  C8x C    14.2800  -14.5600
            13  C8x C    19.9500  -17.9200
            14  C1b C    20.0200  -13.7200
            15  C8x C    13.4400  -15.6800
            16  C1c C    21.2100  -14.4900
            17  C1b C    22.4700  -13.7900
            18  O1a O    21.2100  -15.8900
            19  N1b N    23.5900  -14.5600
            20  C1b C    24.8500  -13.8600
            21  C1b C    26.0400  -14.5600
            22  O2a O    27.2300  -13.9300
            23  C8y C    28.4900  -14.6300
            24  C8y C    28.4900  -16.0300
            25  C8x C    29.6800  -14.0000
            26  C8x C    29.6100  -16.8000
            27  O2a O    27.2300  -16.6600
            28  C8x C    30.8700  -14.7000
            29  C8x C    30.8700  -16.1000
            30  C1a C    25.9700  -15.9600
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 1
            30    5   7 1
            31    9  13 1
            32   12  15 1
            33   28  29 1
///
ENTRY       D00256                      Drug
NAME        Cefaclor (JP18);
            Cefaclor anhydrous;
            Alenfral (TN)
FORMULA     C15H14ClN3O4S
EXACT_MASS  367.0394
MOL_WEIGHT  367.8074
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06877
            Therapeutic category: 6132
            ATC code: J01DC04
            Chemical structure group: DG00560
            Product (DG00560): D00256<JP> D02352<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 53994-73-3
            PubChem: 7847322
            ChEBI: 3478
            LigandBox: D00256
            NIKKAJI: J3.196H
ATOM        24
            1   C1y C    28.7441  -14.8853
            2   N1y N    28.7441  -16.2838
            3   C2y C    29.9553  -16.9829
            4   C2y C    31.1665  -16.2838
            5   C1x C    31.1665  -14.8853
            6   S2x S    29.9553  -14.1860
            7   C1y C    27.3456  -14.8853
            8   C5x C    27.3456  -16.2838
            9   N1b N    26.1345  -14.1860
            10  C5a C    24.9231  -14.8853
            11  O5a O    24.9231  -16.2838
            12  O5x O    26.1345  -16.9829
            13  C1c C    23.7120  -14.1860
            14  X   Cl   32.3963  -16.9941
            15  C6a C    29.9553  -18.3813
            16  O6a O    28.7273  -19.0904
            17  O6a O    31.1495  -19.0709
            18  C8y C    22.4814  -14.8969
            19  C8x C    21.2718  -14.1985
            20  C8x C    20.0621  -14.8969
            21  C8x C    20.0621  -16.2937
            22  C8x C    21.2718  -16.9921
            23  C8x C    22.4814  -16.2937
            24  N1a N    23.7120  -12.7829
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       D00257                      Drug
NAME        Cefadroxil (JP18);
            Sumacef (TN)
FORMULA     C16H17N3O5S
EXACT_MASS  363.0889
MOL_WEIGHT  363.3883
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C06878
            ATC code: J01DB05
            Chemical structure group: DG00551
            Product (DG00551): D02353<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 50370-12-2
            PubChem: 7847323
            ChEBI: 3479
            LigandBox: D00257
            NIKKAJI: J3.187I
ATOM        25
            1   C1y C    29.5839  -14.8852
            2   N1y N    29.5839  -16.2837
            3   C2y C    30.7951  -16.9829
            4   C2y C    32.0063  -16.2837
            5   C1x C    32.0063  -14.8852
            6   S2x S    30.7951  -14.1859
            7   C1y C    28.1854  -14.8852
            8   C5x C    28.1854  -16.2837
            9   N1b N    26.9743  -14.1859
            10  C5a C    25.7630  -14.8852
            11  O5a O    25.7630  -16.2837
            12  O5x O    26.9743  -16.9829
            13  C1c C    24.5519  -14.1859
            14  C1a C    33.2361  -16.9940
            15  C6a C    30.7951  -18.3813
            16  O6a O    29.5672  -19.0904
            17  O6a O    31.9893  -19.0709
            18  C8y C    23.3212  -14.8968
            19  C8x C    22.1116  -14.1984
            20  C8x C    20.9019  -14.8968
            21  C8y C    20.9019  -16.2936
            22  C8x C    22.1116  -16.9920
            23  C8x C    23.3212  -16.2936
            24  N1a N    24.5519  -12.7829
            25  O1a O    19.7038  -16.9857
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
///
ENTRY       D00258                      Drug
NAME        Cefixime (INN)
FORMULA     C16H15N5O7S2
EXACT_MASS  453.0413
MOL_WEIGHT  453.4496
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C06881
            ATC code: J01DD08
            Chemical structure group: DG00577
            Product (DG00577): D07640<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 79350-37-1
            PubChem: 7847324
            ChEBI: 472657
            PDB-CCD: C04
            LigandBox: D00258
            NIKKAJI: J22.201A
ATOM        30
            1   C1y C    23.4495  -17.4470
            2   N1y N    23.4495  -18.8365
            3   C2y C    24.6529  -19.5310
            4   C2y C    25.8561  -18.8365
            5   C1x C    25.8561  -17.4470
            6   S2x S    24.6529  -16.7523
            7   C1y C    22.0599  -17.4470
            8   C5x C    22.0599  -18.8365
            9   N1b N    20.8568  -16.7523
            10  C5a C    19.6533  -17.4470
            11  O5a O    19.6533  -18.8365
            12  O5x O    20.8568  -19.5310
            13  C2c C    18.4499  -16.7523
            14  C2b C    27.0779  -19.5421
            15  C8y C    17.2273  -17.4586
            16  C2a C    28.2862  -18.8448
            17  C8x C    16.1045  -16.6178
            18  S2x S    14.9536  -17.4255
            19  C8y C    15.3660  -18.8395
            20  N5x N    16.7719  -18.7928
            21  N2b N    18.4498  -15.3414
            22  C6a C    24.6529  -20.9432
            23  O6a O    23.4456  -21.6401
            24  O6a O    25.8726  -21.6473
            25  N1a N    14.5106  -19.9770
            26  O2a O    19.6920  -14.6241
            27  C1b C    19.6919  -13.2321
            28  C6a C    20.8912  -12.5395
            29  O6a O    22.0804  -13.2261
            30  O6a O    20.8912  -11.1320
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   19  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   28  30 1
///
ENTRY       D00259                      Drug
NAME        Ceforanide (USP/INN);
            Precef (TN)
FORMULA     C20H21N7O6S2
EXACT_MASS  519.0995
MOL_WEIGHT  519.554
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06884
            ATC code: J01DC11
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 60925-61-3
            PubChem: 7847325
            ChEBI: 3495
            LigandBox: D00259
            NIKKAJI: J39.141G
ATOM        35
            1   C1y C    30.9524  -15.3095
            2   N1y N    30.9524  -16.6804
            3   C2y C    32.1396  -17.3656
            4   C2y C    33.3268  -16.6804
            5   C1x C    33.3268  -15.3095
            6   S2x S    32.1396  -14.6241
            7   C1y C    29.5815  -15.3095
            8   C5x C    29.5815  -16.6804
            9   N1b N    28.3945  -14.6241
            10  C5a C    27.2073  -15.3095
            11  O5a O    27.2073  -16.6804
            12  O5x O    28.3945  -17.3656
            13  C1b C    26.0202  -14.6241
            14  C1b C    34.5321  -17.3766
            15  C6a C    32.1396  -18.7363
            16  O6a O    30.9359  -19.4314
            17  O6a O    33.3101  -19.4121
            18  C8y C    24.8138  -15.3210
            19  S2a S    35.7240  -16.6886
            20  C8y C    36.9109  -17.3741
            21  N5x N    37.3765  -18.6623
            22  N5x N    38.7476  -18.6905
            23  N5x N    39.1319  -17.3038
            24  N4y N    37.9981  -16.5317
            25  C1b C    37.9981  -15.1356
            26  C6a C    39.2263  -14.4267
            27  O6a O    40.4160  -15.1138
            28  O6a O    39.2266  -13.0203
            29  C8y C    23.5801  -14.6087
            30  C8x C    22.3677  -15.3086
            31  C8x C    22.3676  -16.7086
            32  C8x C    23.6013  -17.4210
            33  C8x C    24.8137  -16.7210
            34  C1b C    23.5803  -13.2300
            35  N1a N    22.3753  -12.5340
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   18  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   18  33 1
            37   29  34 1
            38   34  35 1
///
ENTRY       D00260                      Drug
NAME        Cefotetan (JP18/USP/INN)
FORMULA     C17H17N7O8S4
EXACT_MASS  575.0021
MOL_WEIGHT  575.619
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06886
            ATC code: J01DC05
            Chemical structure group: DG00561
            Product (DG00561): D02228<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 69712-56-7
            PubChem: 7847326
            ChEBI: 3499
            LigandBox: D00260
            NIKKAJI: J34.283A
ATOM        36
            1   C1y C    25.2124  -20.1395
            2   N1y N    25.2124  -21.5104
            3   C2y C    26.3996  -22.1956
            4   C2y C    27.5868  -21.5104
            5   C1x C    27.5868  -20.1395
            6   S2x S    26.3996  -19.4541
            7   C1z C    23.8415  -20.1395
            8   C5x C    23.8415  -21.5104
            9   N1b N    22.6545  -19.4541
            10  C5a C    21.4673  -20.1395
            11  O5a O    21.4673  -21.5104
            12  O5x O    22.6545  -22.1956
            13  C1y C    20.2802  -19.4541
            14  C1b C    28.7921  -22.2066
            15  C6a C    26.3996  -23.5663
            16  O6a O    25.1959  -24.2614
            17  O6a O    27.5701  -24.2421
            18  S2a S    29.9840  -21.5186
            19  C8y C    31.1709  -22.2041
            20  N5x N    31.6365  -23.4923
            21  N5x N    33.0076  -23.5205
            22  N5x N    33.3919  -22.1338
            23  N4y N    32.2581  -21.3617
            24  O2a O    23.8415  -17.9457
            25  C1a C    25.0261  -17.2617
            26  C1a C    32.2581  -19.9656
            27  S2x S    19.9208  -18.1123
            28  C2y C    18.5790  -18.4717
            29  S2x S    18.9384  -19.8135
            30  C2c C    17.3488  -17.7609
            31  C5a C    16.1364  -18.4603
            32  C6a C    17.3494  -16.3800
            33  N1a N    14.9579  -17.7794
            34  O5a O    16.1355  -19.8796
            35  O6a O    18.5701  -15.6760
            36  O6a O    16.1452  -15.6841
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2
///
ENTRY       D00261                      Drug
NAME        Cefprozil (USP);
            Cefprozil monohydrate;
            Cefzil (TN)
FORMULA     C18H19N3O5S. H2O
EXACT_MASS  407.1151
MOL_WEIGHT  407.4408
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC10
            Chemical structure group: DG00566
            Product (DG00566): D00261<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 121123-17-9
            PubChem: 7847327
            LigandBox: D00261
            NIKKAJI: J1.596.622J
ATOM        28
            1   C1y C    28.4764  -14.8915
            2   N1y N    28.4764  -16.2906
            3   C2y C    29.6881  -16.9900
            4   C2y C    30.8998  -16.2906
            5   C1x C    30.8998  -14.8915
            6   S2x S    29.6881  -14.1919
            7   C1y C    27.0773  -14.8915
            8   C5x C    27.0773  -16.2906
            9   N1b N    25.8657  -14.1919
            10  C5a C    24.6538  -14.8915
            11  O5a O    24.6538  -16.2906
            12  O5x O    25.8657  -16.9900
            13  C1c C    23.4422  -14.1919
            14  C2b C    32.1301  -17.0012
            15  C6a C    29.6881  -18.3890
            16  O6a O    28.4596  -19.0984
            17  O6a O    30.8828  -19.0789
            18  C8y C    22.2110  -14.9031
            19  C8x C    21.0009  -14.2044
            20  C8x C    19.7907  -14.9031
            21  C8y C    19.7907  -16.3005
            22  C8x C    21.0009  -16.9992
            23  C8x C    22.2110  -16.3005
            24  N1a N    23.4422  -12.7883
            25  O1a O    18.5921  -16.9928
            26  C2b C    33.3387  -16.3036
            27  C1a C    34.5396  -16.9974
            28  O0  O    23.7300  -18.6200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
            28   14  26 2
            29   26  27 1
///
ENTRY       D00262                      Drug
NAME        Cefuroxime (USAN/INN);
            Cefuroxime (TN)
FORMULA     C16H16N4O8S
EXACT_MASS  424.0689
MOL_WEIGHT  424.3852
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C06894
            ATC code: J01DC02 S01AA27
            Chemical structure group: DG00558
            Product (DG00558): D00914<JP/US> D00915<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 55268-75-2
            PubChem: 7847328
            ChEBI: 3515
            PDB-CCD: KOV
            LigandBox: D00262
            NIKKAJI: J13.093A
ATOM        29
            1   C1y C    32.5439  -17.8678
            2   N1y N    32.5439  -19.2637
            3   C2y C    33.7531  -19.9616
            4   C2y C    34.9620  -19.2637
            5   C1x C    34.9620  -17.8678
            6   S2x S    33.7531  -17.1697
            7   C1y C    31.1478  -17.8678
            8   C5x C    31.1478  -19.2637
            9   N1b N    29.9390  -17.1697
            10  C5a C    28.7299  -17.8678
            11  O5a O    28.7299  -19.2637
            12  O5x O    29.9390  -19.9616
            13  C2c C    27.5208  -17.1697
            14  C1b C    36.1894  -19.9728
            15  C6a C    33.7531  -21.3574
            16  O6a O    32.5271  -22.0653
            17  O6a O    34.9450  -22.0458
            18  C8y C    26.2925  -17.8794
            19  O2x O    25.1407  -17.0683
            20  C8x C    24.0088  -17.9134
            21  C8x C    24.4626  -19.2510
            22  C8x C    25.8750  -19.2329
            23  N2b N    27.5207  -15.7524
            24  O7a O    37.4156  -19.2654
            25  C7a C    38.6006  -19.9502
            26  N1a N    39.7939  -19.2616
            27  O6a O    38.6002  -21.3533
            28  O2a O    28.7331  -15.0524
            29  C1a C    28.7333  -13.6504
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   23  28 1
            31   28  29 1
///
ENTRY       D00263                      Drug
NAME        Cefalexin (JP18);
            Cephalexin;
            Keflex (TN)
FORMULA     C16H17N3O4S
EXACT_MASS  347.094
MOL_WEIGHT  347.3889
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C06895
            Therapeutic category: 6132
            ATC code: J01DB01
            Chemical structure group: DG00548
            Product (DG00548): D00263<JP> D00906<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 15686-71-2
            PubChem: 7847329
            ChEBI: 3534
            LigandBox: D00263
            NIKKAJI: J3.133J
ATOM        24
            1   C1y C    30.2264  -14.8915
            2   N1y N    30.2264  -16.2906
            3   C2y C    31.4381  -16.9900
            4   C2y C    32.6498  -16.2906
            5   C1x C    32.6498  -14.8915
            6   S2x S    31.4381  -14.1919
            7   C1y C    28.8273  -14.8915
            8   C5x C    28.8273  -16.2906
            9   N1b N    27.6157  -14.1919
            10  C5a C    26.4038  -14.8915
            11  O5a O    26.4038  -16.2906
            12  O5x O    27.6157  -16.9900
            13  C1c C    25.1922  -14.1919
            14  C1a C    33.8801  -17.0012
            15  C6a C    31.4381  -18.3890
            16  O6a O    30.2096  -19.0984
            17  O6a O    32.6328  -19.0789
            18  C8y C    23.9610  -14.9031
            19  C8x C    22.7509  -14.2044
            20  C8x C    21.5407  -14.9031
            21  C8x C    21.5407  -16.3005
            22  C8x C    22.7509  -16.9992
            23  C8x C    23.9610  -16.3005
            24  N1a N    25.1922  -12.7883
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       D00264                      Drug
NAME        Cephradine (USP);
            Cefradine (JAN/INN);
            Anspor (TN);
            Velosef (TN)
  ABBR      RAD
FORMULA     C16H19N3O4S
EXACT_MASS  349.1096
MOL_WEIGHT  349.4048
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C06897
            ATC code: J01DB09
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 38821-53-3
            PubChem: 7847330
            ChEBI: 3547
            LigandBox: D00264
            NIKKAJI: J3.185B
ATOM        24
            1   C1y C    23.5055  -14.8910
            2   N1y N    23.5055  -16.2900
            3   C2y C    24.7171  -16.9894
            4   C2y C    25.9288  -16.2900
            5   C1x C    25.9288  -14.8910
            6   S2x S    24.7171  -14.1915
            7   C1y C    22.1064  -14.8910
            8   C5x C    22.1064  -16.2900
            9   N1b N    20.8950  -14.1915
            10  C5a C    19.6832  -14.8910
            11  O5a O    19.6832  -16.2900
            12  O5x O    20.8950  -16.9894
            13  C1c C    18.4716  -14.1915
            14  C1a C    27.1590  -17.0005
            15  C6a C    24.7171  -18.3882
            16  O6a O    23.4887  -19.0977
            17  O6a O    25.9118  -19.0782
            18  C2y C    17.2405  -14.9026
            19  C1x C    16.0303  -14.2039
            20  C2x C    14.8202  -14.9026
            21  C2x C    14.8202  -16.2998
            22  C1x C    16.0303  -16.9986
            23  C2x C    17.2405  -16.2998
            24  N1a N    18.4716  -12.7878
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up
///
ENTRY       D00265                      Drug
NAME        Chloral hydrate (JP18/USP);
            Noctec (TN)
FORMULA     C2H3Cl3O2
EXACT_MASS  163.9199
MOL_WEIGHT  165.403
REMARK      Same as: C06899
            Therapeutic category: 1123
            ATC code: N05CC01
            Product: D00265<JP>
EFFICACY    Antianxiety, Sedative-hypnotic
COMMENT     Aldehyde derivative, Chloral derivative
INTERACTION  
DBLINKS     CAS: 302-17-0
            PubChem: 7847331
            ChEBI: 28142
            LigandBox: D00265
            NIKKAJI: J1.517B
ATOM        7
            1   C1c C    12.8100  -17.7100
            2   O1a O    12.1100  -16.4976
            3   O1a O    12.1100  -18.9224
            4   C1d C    14.2100  -17.7100
            5   X   Cl   14.9100  -18.9224
            6   X   Cl   14.9100  -16.4976
            7   X   Cl   15.6100  -17.7100
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 1
///
ENTRY       D00266                      Drug
NAME        Chlorambucil (JAN/USP/INN);
            Leukeran (TN)
FORMULA     C14H19Cl2NO2
EXACT_MASS  303.0793
MOL_WEIGHT  304.2122
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C06900
            ATC code: L01AA02
            Product: D00266<US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Chronic lymphatic (lymphocytic) leukemia [DS:H00005]
            Giant follicular lymphoma [DS:H01613]
            Hodgkin's disease [DS:H00007]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 305-03-3
            PubChem: 7847332
            ChEBI: 28830
            PDB-CCD: CBL
            LigandBox: D00266
            NIKKAJI: J1.521K
ATOM        19
            1   C8y C    31.9900  -18.6900
            2   N1c N    33.1800  -19.3900
            3   C8x C    31.9900  -17.2900
            4   C8x C    30.7300  -19.3900
            5   C1b C    34.3700  -18.6900
            6   C1b C    33.1800  -20.7900
            7   C8x C    30.7300  -16.5900
            8   C8x C    29.5400  -18.6900
            9   C1b C    34.3700  -17.2900
            10  C1b C    31.9900  -21.4900
            11  C8y C    29.5400  -17.2900
            12  X   Cl   35.6300  -16.5900
            13  X   Cl   31.9900  -22.8900
            14  C1b C    28.3500  -16.5900
            15  C1b C    27.0900  -17.2900
            16  C1b C    25.9000  -16.5900
            17  C6a C    24.7100  -17.2900
            18  O6a O    23.4500  -16.5900
            19  O6a O    24.7100  -18.6900
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    8  11 1
///
ENTRY       D00267                      Drug
NAME        Chlordiazepoxide (JP18/USP/INN);
            Libritabs (TN)
FORMULA     C16H14ClN3O
EXACT_MASS  299.0825
MOL_WEIGHT  299.7549
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            ATC code: N05BA02
            Chemical structure group: DG00908
            Product (DG00908): D00267<JP> D00693<US>
            Product (mixture): D10207<US>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 58-25-3
            PubChem: 7847333
            ChEBI: 3611
            LigandBox: D00267
            NIKKAJI: J2.332I
ATOM        21
            1   C2y C    15.8134  -15.8294
            2   C8y C    14.9713  -14.7198
            3   C8y C    15.3065  -13.3630
            4   N2x N    16.5675  -12.7849
            5   N2y N    17.2192  -15.8546 #+
            6   C2y C    17.8211  -13.4072
            7   C1x C    18.1076  -14.7759
            8   C8x C    14.2994  -12.3946
            9   C8x C    12.9574  -12.7827
            10  C8y C    12.6222  -14.1395
            11  C8x C    13.6293  -15.1076
            12  C1a C    20.1966  -12.9099
            13  N1b N    18.8652  -12.4728
            14  X   Cl   11.2574  -14.5339
            15  C8y C    15.1789  -17.0791
            16  C8x C    13.7773  -17.0791
            17  O3a O    17.7925  -17.0976 #-
            18  C8x C    13.0773  -18.2916
            19  C8x C    13.7773  -19.5040
            20  C8x C    15.1789  -19.5040
            21  C8x C    15.8789  -18.2916
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   12  13 1
            14    6  13 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18    5  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2
///
ENTRY       D00268                      Drug
NAME        Chlormezanone (JAN/INN);
            Trancopal (TN)
FORMULA     C11H12ClNO3S
EXACT_MASS  273.0226
MOL_WEIGHT  273.7359
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BB02
EFFICACY    Muscle relaxant
COMMENT     Thiazine derivative
INTERACTION  
DBLINKS     CAS: 80-77-3
            PubChem: 7847334
            ChEBI: 3619
            LigandBox: D00268
            NIKKAJI: J3.854G
ATOM        17
            1   C1y C    19.8899  -14.8352
            2   C8y C    21.0781  -14.1385
            3   S2x S    18.6957  -14.1385
            4   N1y N    19.8899  -16.2106
            5   C8x C    22.2721  -14.8352
            6   C8x C    21.0781  -12.7631
            7   C1x C    17.5017  -14.8352
            8   O3c O    17.3611  -13.2255
            9   O3c O    19.8781  -13.1728
            10  C5x C    18.6957  -16.9073
            11  C1a C    21.0781  -16.9013
            12  C8x C    23.4662  -14.1445
            13  C8x C    22.2721  -12.0781
            14  C1x C    17.5017  -16.2106
            15  O5x O    18.6957  -18.2827
            16  C8y C    23.4720  -12.7631
            17  X   Cl   24.6602  -12.0781
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14   10  15 2
            15   12  16 2
            16   16  17 1
            17   10  14 1
            18   13  16 1
///
ENTRY       D00269                      Drug
NAME        Chlorotrianisene (INN);
            TACE (TN)
FORMULA     C23H21ClO3
EXACT_MASS  380.1179
MOL_WEIGHT  380.864
CLASS       Hormonal agent
             DG01986  Estrogen
REMARK      ATC code: G03CA06
EFFICACY    Menstruation disorder agent
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 569-57-3
            PubChem: 7847335
            ChEBI: 3641
            LigandBox: D00269
            NIKKAJI: J6.531E
ATOM        27
            1   C2c C    21.0568  -15.8724
            2   C8y C    19.8455  -16.5772
            3   C8y C    22.2684  -16.5713
            4   C2c C    21.0568  -14.4688
            5   C8x C    18.6342  -15.8783
            6   C8x C    19.8513  -17.9807
            7   C8x C    22.2741  -17.9691
            8   C8x C    23.4856  -15.8607
            9   C8y C    19.8396  -13.7758
            10  X   Cl   22.2684  -13.7699
            11  C8x C    17.4227  -16.5829
            12  C8x C    18.6399  -18.6739
            13  C8x C    23.4856  -18.6622
            14  C8x C    24.6969  -16.5655
            15  C8x C    18.6342  -14.4688
            16  C8x C    19.8396  -12.3721
            17  C8y C    17.4227  -17.9807
            18  C8y C    24.6969  -17.9633
            19  C8x C    17.4169  -13.7758
            20  C8x C    18.6342  -11.6675
            21  O2a O    16.2171  -18.6796
            22  O2a O    25.9083  -18.6622
            23  C8y C    17.4169  -12.3721
            24  C1a C    14.9998  -17.9807
            25  C1a C    27.1198  -17.9633
            26  O2a O    16.2054  -11.6675
            27  C1a C    14.9941  -12.3721
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27   12  17 1
            28   14  18 1
            29   20  23 1
///
ENTRY       D00270                      Drug
NAME        Chlorpromazine (USP/INN);
            Thorazine (TN)
FORMULA     C17H19ClN2S
EXACT_MASS  318.0957
MOL_WEIGHT  318.8642
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG01491  Muscarinic cholinergic receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C06906
            ATC code: N05AA01
            Chemical structure group: DG00867
            Product (DG00867): D00789<JP/US> D04034<JP>
EFFICACY    Antipsychotic, Anti-emetic
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            DRD2 [HSA:1813] [KO:K04145]
            CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 50-53-3
            PubChem: 7847336
            ChEBI: 3647
            PDB-CCD: Z80
            LigandBox: D00270
            NIKKAJI: J2.794D
ATOM        21
            1   C8x C     3.4300  -16.7300
            2   C8x C     3.4300  -18.1300
            3   C8x C     4.6424  -18.8300
            4   C8y C     5.8549  -18.1300
            5   C8y C     5.8549  -16.7300
            6   C8x C     4.6424  -16.0300
            7   S2x S     7.0673  -18.8300
            8   C8y C     8.2797  -18.1300
            9   C8y C     8.2797  -16.7300
            10  N4y N     7.0673  -16.0300
            11  C8x C     9.4922  -18.8300
            12  C8x C    10.7046  -18.1300
            13  C8y C    10.7046  -16.7300
            14  C8x C     9.4922  -16.0300
            15  C1b C     7.0673  -14.6300
            16  C1b C     8.2818  -13.9288
            17  C1b C     9.4783  -14.6198
            18  N1c N    10.6651  -13.9346
            19  C1a C    11.8566  -14.6228
            20  C1a C    10.6653  -12.5302
            21  X   Cl   11.9211  -16.0277
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       D00271                      Drug
NAME        Chlorpropamide (JP18/USP/INN);
            Diabinese (TN)
FORMULA     C10H13ClN2O3S
EXACT_MASS  276.0335
MOL_WEIGHT  276.7398
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      Therapeutic category: 3961
            ATC code: A10BB02
            Product: D00271<JP>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Sulfonylurea
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 94-20-2
            PubChem: 7847337
            ChEBI: 3650
            LigandBox: D00271
            NIKKAJI: J3.944F
ATOM        17
            1   C8x C    20.7200   -8.4700
            2   C8y C    20.7200   -9.8700
            3   C8x C    21.9324  -10.5700
            4   C8x C    23.1449   -9.8700
            5   C8y C    23.1449   -8.4700
            6   C8x C    21.9324   -7.7700
            7   X   Cl   19.5076  -10.5700
            8   S4a S    24.3824   -7.7700
            9   N1b N    25.5949   -8.4700
            10  C5a C    26.8073   -7.7700
            11  N1b N    28.0197   -8.4700
            12  C1b C    29.2322   -7.7700
            13  C1b C    30.4446   -8.4700
            14  C1a C    31.6570   -7.7700
            15  O5a O    26.8073   -6.3700
            16  O3c O    23.3925   -6.7801
            17  O3c O    25.3724   -6.7801
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            16    8  16 2
            17    8  17 2
///
ENTRY       D00272                      Drug
NAME        Chlorthalidone (USP);
            Chlortalidone (JAN/INN);
            Hygroton (TN);
            Thalitone (TN)
FORMULA     C14H11ClN2O4S
EXACT_MASS  338.0128
MOL_WEIGHT  338.7661
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA04
            Product: D00272<US>
            Product (mixture): D10589<US> D10592<US>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  DISEASE   Hypertension [DS:H01633]
            Nephrotic syndrome [DS:H01657]
COMMENT     Sulfonamide derivative
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
            SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
INTERACTION  
DBLINKS     CAS: 77-36-1
            PubChem: 7847338
            ChEBI: 3654
            LigandBox: D00272
            NIKKAJI: J1.476A
ATOM        22
            1   C8x C     7.3500  -17.0800
            2   C8x C     7.3500  -18.4800
            3   C8x C     8.5624  -19.1800
            4   C8x C     9.7749  -18.4800
            5   C8y C     9.7749  -17.0800
            6   C8y C     8.5624  -16.3800
            7   C8x C    12.1997  -18.4800
            8   C8y C    12.1997  -17.0800
            9   C1z C    10.9873  -16.3800
            10  C8x C    13.4122  -19.1800
            11  C8y C    14.6246  -18.4800
            12  C8y C    14.6246  -17.0800
            13  C8x C    13.4122  -16.3800
            14  X   Cl   15.8411  -19.1823
            15  S4a S    15.8411  -16.3777
            16  N1a N    17.0535  -15.6777
            17  O3c O    15.1370  -15.1579
            18  O3c O    16.5367  -17.5827
            19  N1x N    10.4862  -15.0106
            20  C5x C     9.0239  -15.0042
            21  O1a O    12.1997  -15.6800
            22  O5x O     8.0160  -14.0147
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   15  18 2
            20    9  19 1
            21   19  20 1
            22   20   6 1
            23    9  21 1
            24   20  22 2
///
ENTRY       D00273                      Drug
NAME        Cidofovir (USAN/INN);
            Cidofovir dihydrate;
            Vistide (TN)
FORMULA     C8H14N3O6P. 2H2O
EXACT_MASS  315.0832
MOL_WEIGHT  315.2176
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      ATC code: J05AB12
            Chemical structure group: DG00648
            Product (DG00648): D00273<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Cytomegalovirus retinitis [DS:H00368]
TARGET      HCMV DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 149394-66-1
            PubChem: 7847339
            ChEBI: 59495
            LigandBox: D00273
ATOM        20
            1   N4y N    18.4099  -16.1647
            2   C1b C    18.4230  -17.5148
            3   C8y C    19.6284  -15.4528
            4   C8x C    17.1970  -15.4556
            5   C1c C    17.2044  -18.2266
            6   N5x N    19.6154  -14.1027
            7   O5x O    20.7714  -16.1619
            8   C8x C    17.2539  -14.1055
            9   O2a O    15.9915  -17.5175
            10  C1b C    17.2529  -19.5161
            11  C8y C    18.4025  -13.3936
            12  C1b C    14.8784  -18.1688
            13  N1a N    18.4239  -12.1042
            14  P1b P    13.6655  -17.4597
            15  O1c O    12.8854  -18.7939
            16  O1c O    12.2706  -16.6442
            17  O1c O    14.5164  -16.0041
            18  O1a O    18.3810  -20.1967
            19  O0  O    23.8384  -18.7532
            20  O0  O    23.8384  -18.7532
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    8  11 1
            18   10  18 1
BRACKET     1    21.8400  -19.6000   21.8400  -17.5700
            1    24.2900  -17.5700   24.2900  -19.6000
            1  2
  ORIGINAL  1   19
  REPEAT    1   20
///
ENTRY       D00274                      Drug
NAME        Cisapride (USP/INN)
FORMULA     C23H29ClFN3O4
EXACT_MASS  465.1831
MOL_WEIGHT  465.9455
CLASS       Gastrointestinal agent
             DG01763  Propulsive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C06910
            ATC code: A03FA02
            Chemical structure group: DG00056
EFFICACY    Prokinetic, Serotonin receptor agonist
TARGET      HTR4 [HSA:3360] [KO:K04160]
            HTR3A [HSA:3359] [KO:K04819]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 81098-60-4
            PubChem: 7847340
            ChEBI: 3720
            LigandBox: D00274
            NIKKAJI: J299.805J
ATOM        32
            1   C5a C    13.7900  -15.4000
            2   N1b N    15.0500  -14.7000
            3   O5a O    13.7900  -16.7999
            4   C1y C    16.2400  -15.4000
            5   C1y C    16.2400  -16.7999
            6   C1x C    17.4300  -14.7000
            7   C1x C    17.4300  -17.5000
            8   O2a O    14.9800  -17.5000
            9   C1x C    18.6200  -15.4000
            10  N1y N    18.6200  -16.7999
            11  C1a C    14.9800  -18.8999
            12  C1b C    19.8100  -17.5700
            13  C1b C    21.0700  -16.8699
            14  C1b C    22.2600  -17.5700
            15  O2a O    23.4500  -16.8699
            16  C8y C    24.7100  -17.5700
            17  C8x C    24.7100  -18.9699
            18  C8x C    25.9000  -16.8699
            19  C8x C    25.9000  -19.6700
            20  C8x C    27.0901  -17.6400
            21  C8y C    27.0901  -19.0399
            22  X   F    28.3500  -19.7400
            23  C8y C    12.5834  -14.6900
            24  C8y C    12.5950  -13.2999
            25  C8x C    11.3884  -12.5899
            26  C8y C    10.1702  -13.2797
            27  C8y C    10.1586  -14.6698
            28  C8x C    11.3652  -15.3799
            29  N1a N     8.9578  -12.5661
            30  X   Cl    8.9209  -15.3703
            31  O2a O    13.8170  -12.6080
            32  C1a C    13.7589  -11.2005
BOND        34
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    9  10 1
            23   20  21 1
            24    1  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   23  28 2
            31   26  29 1
            32   27  30 1
            33   24  31 1
            34   31  32 1
///
ENTRY       D00275                      Drug
NAME        Cisplatin (JP18/USP/INN);
            Platinol (TN)
FORMULA     PtCl2. 2NH3
EXACT_MASS  298.9556
MOL_WEIGHT  300.051
CLASS       Antineoplastic
             DG01679  Platinum compound
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Same as: C06911
            Therapeutic category: 4291
            ATC code: L01XA01
            Product: D00275<JP/US>
EFFICACY    Antineoplastic, Cell growth inhibitor
  DISEASE   Testicular tumors [DS:H00023]
            Ovarian tumors [DS:H00027]
            Bladder cancer [DS:H00022]
COMMENT     platinum compound
            DNA alkylator
TARGET      DNA
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 15663-27-1
            PubChem: 7847341
            ChEBI: 27899
            PDB-CCD: CPT
            NIKKAJI: J277.914E
ATOM        5
            1   Z   Pt   34.5801  -25.8301
            2   X   Cl   35.9846  -25.8301
            3   X   Cl   34.5743  -27.2286
            4   N0  N    31.9200  -25.8300
            5   N0  N    33.8100  -24.0800
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D00276                      Drug
NAME        Clarithromycin (JP18/USP/INN);
            Biaxin (TN)
FORMULA     C38H69NO13
EXACT_MASS  747.4769
MOL_WEIGHT  747.9534
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C06912
            Therapeutic category: 6149
            ATC code: J01FA09
            Chemical structure group: DG00605
            Product (DG00605): D00276<JP/US>
            Product (mixture): D08774<US> D10246<US> D10519<JP> D10775<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Pharyngitis/tonsillitis [DS:H01424]
            Helicobacter pylori infection [DS:H00320]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 81103-11-9
            PubChem: 7847342
            ChEBI: 3732
            PDB-CCD: CTY
            LigandBox: D00276
            NIKKAJI: J134.033F
ATOM        52
            1   C1y C    24.1709  -17.2043
            2   C1z C    24.1709  -15.8400
            3   C1y C    22.9859  -17.8807
            4   O2a O    25.6666  -18.4812
            5   C1x C    22.9859  -15.1580
            6   C1y C    22.9859  -19.2450
            7   C1a C    21.9450  -16.9275
            8   C1y C    27.4458  -17.6943
            9   C1y C    22.9859  -13.7880
            10  O2a O    23.7258  -20.6034
            11  C1y C    21.8123  -19.9272
            12  C1y C    28.5906  -18.4120
            13  O2x O    27.4113  -16.3303
            14  C5x C    21.8123  -13.1116
            15  C1a C    24.1709  -13.1116
            16  C1y C    24.7548  -21.7190
            17  C7x C    20.6273  -19.2450
            18  C1a C    21.8123  -21.2912
            19  C1y C    29.7920  -17.7775
            20  O1a O    28.5500  -19.7801
            21  C1y C    28.6878  -15.6932
            22  C1y C    20.6273  -13.7880
            23  O5x O    21.8123  -11.7473
            24  C1x C    24.7548  -23.0776
            25  O2x O    25.9398  -21.0369
            26  O7x O    20.6273  -17.8807
            27  O6a O    19.5695  -20.1930
            28  C1x C    29.8379  -16.4196
            29  C1a C    28.7389  -14.3326
            30  C1y C    20.6273  -15.1580
            31  C1a C    19.4481  -13.1116
            32  C1z C    25.9398  -23.7654
            33  C1y C    27.1133  -21.7190
            34  C1y C    19.4481  -17.2043
            35  C1z C    19.4481  -15.8400
            36  O1a O    21.8123  -15.8400
            37  C1y C    27.1133  -23.0776
            38  O2a O    25.9398  -25.0892
            39  C1a C    28.2983  -21.0428
            40  C1b C    18.2688  -17.8807
            41  C1a C    18.1995  -16.4066
            42  O1a O    18.1995  -15.1522
            43  O1a O    28.2983  -23.7654
            44  C1a C    18.3035  -19.0021
            45  C1a C    25.3593  -16.5254
            46  C1a C    27.1615  -25.7951
            47  C1a C    24.7273  -24.4654
            48  O2a O    24.8709  -14.6276
            49  C1a C    26.2709  -14.6276
            50  N1c N    30.9997  -18.5339
            51  C1a C    32.2377  -17.8772
            52  C1a C    31.0187  -19.9487
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     8   4 1 #Down
            8     5   9 1
            9     6  10 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   16  10 1 #Down
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   22  31 1 #Up
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Up
            39   34  40 1 #Down
            40   35  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1 #Down
            43   40  44 1
            44   21  28 1
            45   33  37 1
            46   34  35 1
            47    2  45 1 #Down
            48   38  46 1
            49   32  47 1
            50    2  48 1 #Up
            51   48  49 1
            52   19  50 1 #Down
            53   50  51 1
            54   50  52 1
///
ENTRY       D00277                      Drug
NAME        Clindamycin (USAN/INN);
            Cleocin (TN)
FORMULA     C18H33ClN2O5S
EXACT_MASS  424.1799
MOL_WEIGHT  424.983
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Same as: C06914
            ATC code: D10AF01 G01AA10 J01FF01
            Chemical structure group: DG00435
            Product (DG00435): D01073<JP/US> D01990<US> D02132<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Semisynthetic lincosamide
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 18323-44-9
            PubChem: 7847343
            ChEBI: 3745
            PDB-CCD: CLY
            LigandBox: D00277
            NIKKAJI: J9.300I
ATOM        27
            1   C1y C    21.5407  -15.6792
            2   C1y C    21.5407  -17.0811
            3   C1y C    22.7557  -17.7820
            4   C1y C    23.9707  -17.0811
            5   C1y C    23.9707  -15.6792
            6   O2x O    22.7557  -14.9783
            7   S2a S    25.1856  -14.9783
            8   C1a C    25.1856  -13.5765
            9   O1a O    25.1856  -17.7820
            10  O1a O    22.7557  -19.1840
            11  O1a O    20.3258  -17.7820
            12  C1c C    20.3258  -14.9783
            13  N1b N    19.1108  -15.6792
            14  C1c C    20.3258  -13.5765
            15  X   Cl   19.1108  -12.8755
            16  C1a C    21.5407  -12.8755
            17  C5a C    17.8959  -14.9783
            18  C1y C    16.6809  -15.6792
            19  O5a O    17.8959  -13.5765
            20  N1y N    15.5547  -14.8842
            21  C1x C    14.4353  -15.7071
            22  C1y C    14.8822  -17.0367
            23  C1x C    16.2661  -17.0298
            24  C1a C    15.5547  -13.4842
            25  C1b C    14.1883  -18.2527
            26  C1b C    12.8102  -18.2598
            27  C1a C    12.1121  -19.4837
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1 #Up
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
///
ENTRY       D00278                      Drug
NAME        Clofazimine (JAN/USP/INN);
            Lamprene (TN)
  ABBR      CLO
FORMULA     C27H22Cl2N4
EXACT_MASS  472.1222
MOL_WEIGHT  473.3964
REMARK      Same as: C06915
            Therapeutic category: 6239
            ATC code: J04BA01
            Product: D00278<JP>
EFFICACY    Antibacterial (leprostatic)
INTERACTION  
DBLINKS     CAS: 2030-63-9
            PubChem: 7847344
            ChEBI: 3749
            LigandBox: D00278
            NIKKAJI: J9.543E
ATOM        33
            1   N4y N    22.0243  -15.5926
            2   C8y C    20.8063  -16.2919
            3   C8y C    23.2306  -16.3036
            4   C8y C    22.0302  -14.1940
            5   C8y C    20.8006  -17.6963
            6   C8x C    19.6000  -15.5867
            7   C8y C    23.2190  -17.7022
            8   C8x C    24.4486  -15.6100
            9   C8x C    23.2423  -13.5064
            10  C8x C    20.8123  -13.4947
            11  N5x N    22.0069  -18.3956
            12  C8x C    19.6000  -18.3899
            13  C8y C    18.3821  -16.2919
            14  C8x C    24.4253  -18.4073
            15  C8x C    25.6549  -16.3269
            16  C8x C    23.2480  -12.1077
            17  C8x C    20.8180  -12.0961
            18  C8y C    18.3821  -17.6963
            19  N2b N    17.1700  -15.5867
            20  C8x C    25.6432  -17.7254
            21  C8y C    22.0360  -11.3968
            22  N1b N    17.1700  -18.3899
            23  C1c C    17.1700  -14.1881
            24  X   Cl   22.0417   -9.9981
            25  C8y C    15.9520  -17.6963
            26  C1a C    15.9578  -13.4888
            27  C1a C    18.3821  -13.4888
            28  C8x C    15.9520  -16.2977
            29  C8x C    14.7400  -18.3956
            30  C8x C    14.7400  -15.5926
            31  C8x C    13.5278  -17.6963
            32  C8y C    13.5278  -16.2977
            33  X   Cl   12.3098  -15.5926
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 2
            17   12  18 2
            18   13  19 2
            19   14  20 2
            20   16  21 2
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   25  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   32  33 1
            33    7  11 1
            34   13  18 1
            35   15  20 1
            36   17  21 1
            37   31  32 1
///
ENTRY       D00279                      Drug
NAME        Clofibrate (JP18/USP/INN);
            Atromid-S (TN)
FORMULA     C12H15ClO3
EXACT_MASS  242.071
MOL_WEIGHT  242.6987
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      Same as: C06916
            Therapeutic category: 2183
            ATC code: C10AB01
            Chemical structure group: DG00358
            Product (DG00358): D00279<JP>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 637-07-0
            PubChem: 7847345
            ChEBI: 3750
            LigandBox: D00279
            NIKKAJI: J3.314F
ATOM        16
            1   C8y C    22.6483  -14.4413
            2   O2a O    23.9107  -13.7399
            3   C1d C    25.1030  -14.4413
            4   C7a C    26.2953  -13.7399
            5   O7a O    27.5577  -14.4413
            6   O6a O    26.2953  -12.3373
            7   C1b C    28.7500  -13.7399
            8   C1a C    29.9423  -14.4413
            9   C8x C    21.4560  -13.7399
            10  C8x C    20.1936  -14.4413
            11  C8y C    20.1936  -15.8440
            12  C8x C    21.3858  -16.5453
            13  C8x C    22.6483  -15.8440
            14  X   Cl   19.0013  -16.4752
            15  C1a C    24.1130  -15.4312
            16  C1a C    26.0929  -15.4312
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   11  14 1
            15    3  15 1
            16    3  16 1
///
ENTRY       D00280                      Drug
NAME        Clonazepam (JP18/USP/INN);
            Klonopin (TN)
FORMULA     C15H10ClN3O3
EXACT_MASS  315.0411
MOL_WEIGHT  315.7112
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
              DG02036  Benzodiazepine derivative, antiepileptic
REMARK      Therapeutic category: 1139
            ATC code: N03AE01
            Product: D00280<JP/US>
EFFICACY    Anticonvulsant, Antiepileptic
  DISEASE   Lennox-Gastaut syndrome [DS:H01813]
            Panic disorder [DS:H01664]
COMMENT     Benzodiazepine derivative
            Cytochrome P-450 including CYP3A, may play an important role in clonazepam reduction and oxidation.
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 1622-61-3
            PubChem: 7847346
            ChEBI: 3756
            LigandBox: D00280
            NIKKAJI: J5.233G
ATOM        22
            1   C2y C    18.3334  -14.2894
            2   C8y C    17.4913  -13.1798
            3   C8y C    17.8265  -11.8230
            4   N1x N    19.0875  -11.2449
            5   N2x N    19.7392  -14.3146
            6   C5x C    20.3411  -11.8672
            7   C1x C    20.6276  -13.2359
            8   C8x C    16.8194  -10.8546
            9   C8x C    15.4774  -11.2427
            10  C8y C    15.1422  -12.5995
            11  C8x C    16.1493  -13.5676
            12  N2b N    13.7774  -12.9939 #+
            13  C8y C    17.6989  -15.5391
            14  C8x C    16.2973  -15.5391
            15  O5x O    21.4503  -11.0095
            16  C8x C    15.5973  -16.7516
            17  C8x C    16.2973  -17.9640
            18  C8x C    17.6989  -17.9640
            19  C8y C    18.3989  -16.7516
            20  X   Cl   19.8098  -16.7517
            21  O3a O    12.6477  -11.9025 #-
            22  O3a O    13.4361  -14.3745
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16    6  15 2
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   13  19 2
            22   19  20 1
            23   12  21 1
            24   12  22 2
///
ENTRY       D00281                      Drug
NAME        Clonidine (JAN/USP/INN);
            Catarpres-TTS (TN)
FORMULA     C9H9Cl2N3
EXACT_MASS  229.0174
MOL_WEIGHT  230.0939
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
             DG03231  Antihypertensive
REMARK      ATC code: C02AC01 N02CX02 S01EA04
            Chemical structure group: DG00249
            Product (DG00249): D00281<US> D00604<JP/US>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 4205-90-7
            PubChem: 7847347
            ChEBI: 3757
            PDB-CCD: CLU
            LigandBox: D00281
            NIKKAJI: J9.618K
ATOM        14
            1   C8x C     8.2600  -20.5100
            2   C8x C     8.2600  -21.9100
            3   C8x C     9.4724  -22.6100
            4   C8y C    10.6849  -21.9100
            5   C8y C    10.6849  -20.5100
            6   C8y C     9.4724  -19.8100
            7   X   Cl   11.8973  -22.6100
            8   N1x N    13.1097  -21.9100
            9   C2y C    13.1097  -20.5100
            10  N2b N    11.8973  -19.8100
            11  C1x C    14.4412  -22.3426
            12  C1x C    15.2641  -21.2100
            13  N1x N    14.4412  -20.0774
            14  X   Cl    9.4724  -18.4102
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    6  14 1
///
ENTRY       D00282                      Drug
NAME        Clotrimazole (JP18/USP/INN);
            Lotrimin (TN);
            Mycelex (TN)
  ABBR      CLT
FORMULA     C22H17ClN2
EXACT_MASS  344.108
MOL_WEIGHT  344.8368
CLASS       Antifungal
             DG01883  Imidazole antifungal
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C06922
            Therapeutic category: 2529 2655 6290
            ATC code: A01AB18 D01AC01 G01AF02
            Product: D00282<JP/US>
            Product (mixture): D10300<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Candidiasis [DS:H00363]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 23593-75-1
            PubChem: 7847348
            ChEBI: 3764
            PDB-CCD: CL6
            LigandBox: D00282
            NIKKAJI: J3.156I
ATOM        25
            1   C8x C    11.7600  -18.0600
            2   C8x C    11.7600  -19.4600
            3   C8x C    12.9724  -20.1600
            4   C8x C    14.1849  -19.4600
            5   C8x C    14.1849  -18.0600
            6   C8y C    12.9724  -17.3600
            7   C1d C    12.9724  -15.9600
            8   C8y C    12.9724  -14.5600
            9   C8y C    11.3400  -15.9600
            10  N4y N    14.5600  -15.9600
            11  C8y C    10.6400  -14.7476
            12  C8x C     9.2400  -14.7476
            13  C8x C     8.5400  -15.9600
            14  C8x C     9.2400  -17.1724
            15  C8x C    10.6400  -17.1724
            16  C8x C    14.1679  -13.8696
            17  C8x C    14.1678  -12.4696
            18  C8x C    12.9553  -11.7697
            19  C8x C    11.7598  -12.4601
            20  C8x C    11.7599  -13.8601
            21  C8x C    15.3829  -17.0926
            22  N5x N    16.7144  -16.6600
            23  C8x C    16.7144  -15.2600
            24  C8x C    15.3829  -14.8274
            25  X   Cl   10.6400  -13.3476
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17    8  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22    8  20 1
            23   10  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   10  24 1
            28   11  25 1
///
ENTRY       D00283                      Drug
NAME        Clozapine (JAN/USP/INN);
            Clozaril (TN)
FORMULA     C18H19ClN4
EXACT_MASS  326.1298
MOL_WEIGHT  326.8233
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01476  Dopamine D4-receptor antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06924
            Therapeutic category: 1179
            ATC code: N05AH02
            Product: D00283<JP/US>
EFFICACY    Antipsychotic
  DISEASE   Treatment-resistant schizophrenia [DS:H01649]
COMMENT     Multi-acting receptor targeted antipsychotic (MARTA)
            Tricyclic compound
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            DRD4 [HSA:1815] [KO:K04147]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 5786-21-0
            PubChem: 7847349
            ChEBI: 3766
            LigandBox: D00283
            NIKKAJI: J8.061F
ATOM        23
            1   C2y C    17.6334  -14.2894
            2   C8y C    16.7913  -13.1798
            3   C8y C    17.1265  -11.8230
            4   N1x N    18.3875  -11.2449
            5   N2x N    19.0392  -14.3146
            6   C8y C    19.6411  -11.8672
            7   C8y C    19.9276  -13.2359
            8   C8x C    16.1194  -10.8546
            9   C8x C    14.7774  -11.2427
            10  C8x C    14.4422  -12.5995
            11  C8x C    15.4493  -13.5676
            12  C8x C    21.2588  -13.6730
            13  C8y C    22.3030  -12.7386
            14  C8x C    22.0166  -11.3699
            15  C8x C    20.6852  -10.9328
            16  N1y N    16.9989  -15.5391
            17  C1x C    15.5973  -15.5391
            18  C1x C    14.8965  -16.7529
            19  N1y N    15.5973  -17.9669
            20  C1x C    16.9989  -17.9669
            21  C1x C    17.6997  -16.7529
            22  X   Cl   23.6578  -13.1837
            23  C1a C    14.8903  -19.1909
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   13  22 1
            26   19  23 1
///
ENTRY       D00284                      Drug
NAME        Cosyntropin (USP);
            Tetracosactide (INN);
            Cortrosyn (TN)
FORMULA     C136H210N40O31S
EXACT_MASS  2931.5806
MOL_WEIGHT  2933.437
SEQUENCE    Ser Tyr Ser Met Glu His Phe Arg Trp Gly Lys Pro Val Gly Lys Lys
            Arg Arg Pro Val Lys Val Tyr Pro
  TYPE      Peptide
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      ATC code: H01AA02
            Chemical structure group: DG00493
            Product (DG00493): D00284<US> D02105<JP>
EFFICACY    Diagnostic (adrenocortical function), Melanocortin 2 receptor agonist
COMMENT     syntheses drenocorticotropic hormone (ACTH)
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 16960-16-0
            PubChem: 7847350
            ChEBI: 3901
            NIKKAJI: J9.064F
ATOM        208
            1   C8y C    31.4015  -47.5464
            2   C8y C    30.9959  -46.2317
            3   C8y C    32.7545  -47.5464
            4   C8x C    30.7014  -48.7173
            5   C1b C    29.4651  -46.2317
            6   C8x C    32.1072  -45.4080
            7   N4x N    33.2126  -46.2317
            8   C8x C    33.4417  -48.7500
            9   C8x C    31.3816  -49.9666
            10  C1c C    28.2290  -45.5974
            11  C8x C    32.7417  -49.9666
            12  N1b N    28.2290  -44.2243
            13  C5a C    27.0978  -46.4083
            14  C5a C    29.3168  -43.4460
            15  N1b N    27.1106  -47.8211
            16  O5a O    25.8814  -45.7609
            17  C1c C    29.3472  -42.0660
            18  O5a O    30.5835  -44.0538
            19  C1b C    25.9737  -48.5793
            20  N1b N    30.4351  -41.2480
            21  C1b C    28.1308  -41.4188
            22  C5a C    24.6674  -47.9062
            23  C5a C    30.4597  -39.8552
            24  C1b C    28.1308  -40.0188
            25  N1b N    24.6392  -46.5193
            26  O5a O    23.6448  -48.7956
            27  C1c C    31.6434  -39.0968
            28  O5a O    29.2630  -39.2535
            29  C1b C    26.9085  -39.3714
            30  C1c C    23.4484  -45.8719
            31  N1b N    31.5978  -37.7041
            32  C1b C    32.8398  -39.7243
            33  N1b N    26.8758  -37.9786
            34  C5a C    23.4228  -44.4662
            35  C1b C    22.2845  -46.6374
            36  C5a C    32.7545  -36.9187
            37  C8y C    32.8225  -41.1371
            38  C2c C    25.6791  -37.3639
            39  N1y N    22.2320  -43.8190
            40  O5a O    24.6193  -43.7007
            41  C1b C    21.0740  -46.0355
            42  C1c C    32.7358  -35.4802
            43  O5a O    33.9711  -37.5602
            44  C8x C    31.7017  -41.8896
            45  C8x C    34.0890  -41.7587
            46  N1a N    25.6896  -35.9511
            47  N2a N    24.5014  -38.1294
            48  C1y C    22.0556  -42.4390
            49  C1x C    20.9758  -44.4990
            50  C1b C    19.9172  -46.7811
            51  C1b C    31.6434  -34.9311
            52  N1b N    33.8729  -34.7348
            53  C8x C    31.6842  -43.3082
            54  C8x C    34.0775  -43.1517
            55  C1x C    20.6955  -42.2624
            56  C5a C    23.0500  -41.6080
            57  C1x C    20.0352  -43.4787
            58  C1b C    18.7207  -46.1536
            59  C8y C    30.3813  -35.5259
            60  C5a C    33.8729  -33.3476
            61  C8x C    32.9508  -43.9497
            62  N1b N    23.0338  -40.1298
            63  O5a O    24.3646  -42.2624
            64  N1a N    17.5427  -46.8919
            65  C8x C    30.1324  -36.9386
            66  N5x N    29.1124  -34.8786
            67  C1c C    35.0108  -32.5892
            68  O5a O    32.6435  -32.7201
            69  C1c C    21.9073  -39.4826
            70  N4x N    28.7197  -37.1350
            71  C8x C    28.0922  -35.8729
            72  N1b N    34.9911  -31.1708
            73  C1b C    36.2473  -33.2309
            74  C5a C    21.9178  -38.0896
            75  C1c C    20.7996  -40.2935
            76  C5a C    36.1491  -30.4054
            77  C1b C    36.2473  -34.6238
            78  N1b N    20.7410  -37.4621
            79  O5a O    23.1284  -37.3312
            80  C1a C    20.7690  -41.6806
            81  C1a C    19.5830  -39.6460
            82  C1c C    36.1233  -29.0183
            83  O5a O    37.3456  -31.0528
            84  C6a C    37.4637  -35.2314
            85  C1b C    20.7014  -36.0493
            86  N1b N    37.2172  -28.2471
            87  C1b C    34.8428  -28.3908
            88  O6a O    37.4463  -36.6441
            89  O6a O    38.6345  -34.4601
            90  C5a C    19.5245  -35.4021
            91  C5a C    37.2417  -26.8473
            92  C1b C    34.8742  -26.9980
            93  N1b N    19.5047  -33.9893
            94  O5a O    18.3479  -36.1534
            95  C1c C    38.3857  -26.0759
            96  O5a O    36.0251  -26.2127
            97  S2a S    33.6836  -26.3705
            98  C1c C    20.6255  -33.2368
            99  N1b N    38.3599  -24.7332
            100 C1b C    39.6219  -26.7035
            101 C1a C    32.4613  -27.4035
            102 C5a C    20.6628  -31.8438
            103 C1b C    21.8991  -33.8981
            104 C5a C    39.4667  -23.8980
            105 O1a O    39.6348  -28.0965
            106 N1b N    21.8196  -31.0726
            107 O5a O    19.4661  -31.1966
            108 C1b C    23.0500  -33.1327
            109 C1c C    39.4982  -22.5050
            110 O5a O    40.7531  -24.5453
            111 C1c C    21.8137  -29.6598
            112 C1b C    24.2467  -33.7204
            113 C1b C    40.6549  -21.7466
            114 N1b N    38.2817  -21.8377
            115 C5a C    22.9518  -28.8945
            116 C1b C    20.6032  -29.0780
            117 C1b C    25.4045  -32.9622
            118 C8y C    40.6421  -20.3538
            119 C5a C    37.1108  -22.6489
            120 N1b N    22.9518  -27.5273
            121 O5a O    24.1682  -29.5617
            122 C1b C    19.4464  -29.8036
            123 N1a N    26.6209  -33.6035
            124 C8x C    39.3300  -19.7123
            125 C8x C    41.7930  -19.5685
            126 C1c C    35.9072  -22.0214
            127 O5a O    37.0735  -23.7616
            128 C1c C    24.0584  -26.7819
            129 C1b C    18.2497  -29.1890
            130 C8x C    39.3602  -18.2995
            131 C8x C    41.7733  -18.1558
            132 C1b C    34.7364  -22.7797
            133 N1a N    35.9445  -20.6284
            134 C5a C    24.0899  -25.3562
            135 C1b C    25.3321  -27.4035
            136 C1b C    17.0333  -29.9345
            137 C8y C    40.5569  -17.5283
            138 O1a O    34.6863  -24.2906
            139 N1b N    25.2363  -24.6107
            140 O5a O    22.9191  -24.7217
            141 C1b C    26.5030  -26.6451
            142 N1a N    15.8753  -29.2872
            143 O1a O    40.4984  -16.1155
            144 C1c C    25.2667  -23.2177
            145 C1b C    27.6997  -27.2726
            146 C5a C    24.0700  -22.5835
            147 C1b C    26.4632  -22.4526
            148 N1b N    28.8703  -26.5071
            149 N1y N    24.1075  -21.1776
            150 O5a O    22.8536  -23.3486
            151 C1b C    27.6598  -23.0742
            152 C2c C    30.0869  -27.1161
            153 C1y C    24.6976  -19.8830
            154 C1x C    22.6772  -20.9614
            155 C1b C    28.7978  -22.3087
            156 N1a N    31.2248  -26.3764
            157 N2a N    30.1066  -28.5217
            158 C1x C    23.7430  -18.9410
            159 C5a C    25.8755  -19.1175
            160 C1x C    22.5067  -19.5685
            161 N1b N    30.0085  -22.9561
            162 N1b N    25.9057  -17.7505
            163 O5a O    27.0919  -19.7848
            164 C2c C    31.1852  -22.1977
            165 C1c C    26.9237  -16.9652
            166 N1a N    32.3888  -22.7797
            167 N2a N    31.2167  -20.7849
            168 C5a C    26.9740  -15.5466
            169 C1c C    28.2290  -17.6066
            170 N1b N    28.0608  -14.7882
            171 O5a O    25.7576  -14.9447
            172 C1a C    29.3868  -16.8412
            173 C1a C    28.2290  -19.0193
            174 C1c C    28.0922  -13.3754
            175 C5a C    29.2688  -12.6357
            176 C1b C    26.8957  -12.7865
            177 N1b N    29.2303  -11.2171
            178 O5a O    30.5051  -13.2971
            179 C1b C    25.7048  -13.5718
            180 C1c C    30.4069  -10.4717
            181 C1b C    24.4686  -12.9044
            182 C5a C    30.3615   -9.1576
            183 C1c C    31.6761  -11.1189
            184 C1b C    23.2919  -13.6699
            185 N1b N    29.0223   -8.4353
            186 O5a O    31.5779   -8.4130
            187 C1a C    31.7215  -12.5703
            188 C1a C    32.8726  -10.3735
            189 N1a N    22.0556  -13.0026
            190 C1c C    29.0667   -7.0003
            191 C5a C    30.2387   -6.1570
            192 C1b C    27.7580   -6.2559
            193 N1y N    30.2633   -4.7514
            194 O5a O    31.6175   -6.9016
            195 C8y C    26.4831   -7.0988
            196 C1y C    31.5978   -4.0832
            197 C1x C    29.2630   -3.6122
            198 C8x C    25.1884   -6.3390
            199 C8x C    26.4715   -8.5340
            200 C1x C    31.3816   -2.5718
            201 C6a C    32.9124   -4.7514
            202 C1x C    29.9103   -2.3427
            203 C8x C    23.9393   -7.1212
            204 C8x C    25.3063   -9.3162
            205 O6a O    34.1672   -3.9459
            206 O6a O    32.9007   -6.2559
            207 C8y C    23.9218   -8.6866
            208 O1a O    22.7357   -9.3772
BOND        216
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 2
            44   37  45 1
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   39  49 1
            49   41  50 1
            50   42  51 1 #Down
            51   42  52 1
            52   44  53 1
            53   45  54 2
            54   48  55 1
            55   48  56 1 #Up
            56   49  57 1
            57   50  58 1
            58   51  59 1
            59   52  60 1
            60   53  61 2
            61   56  62 1
            62   56  63 2
            63   58  64 1
            64   59  65 2
            65   59  66 1
            66   60  67 1
            67   60  68 2
            68   62  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   67  73 1 #Up
            73   69  74 1
            74   69  75 1 #Up
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   74  79 2
            79   75  80 1
            80   75  81 1
            81   76  82 1
            82   76  83 2
            83   77  84 1
            84   78  85 1
            85   82  86 1
            86   82  87 1 #Down
            87   84  88 1
            88   84  89 2
            89   85  90 1
            90   86  91 1
            91   87  92 1
            92   90  93 1
            93   90  94 2
            94   91  95 1
            95   91  96 2
            96   92  97 1
            97   93  98 1
            98   95  99 1
            99   95 100 1 #Up
            100  97 101 1
            101  98 102 1
            102  98 103 1 #Up
            103  99 104 1
            104 100 105 1
            105 102 106 1
            106 102 107 2
            107 103 108 1
            108 104 109 1
            109 104 110 2
            110 106 111 1
            111 108 112 1
            112 109 113 1
            113 109 114 1 #Up
            114 111 115 1
            115 111 116 1 #Down
            116 112 117 1
            117 113 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 117 123 1
            123 118 124 1
            124 118 125 2
            125 119 126 1
            126 119 127 2
            127 120 128 1
            128 122 129 1
            129 124 130 2
            130 125 131 1
            131 126 132 1
            132 126 133 1
            133 128 134 1
            134 128 135 1 #Up
            135 129 136 1
            136 130 137 1
            137 132 138 1
            138 134 139 1
            139 134 140 2
            140 135 141 1
            141 136 142 1
            142 137 143 1
            143 139 144 1
            144 141 145 1
            145 144 146 1
            146 144 147 1 #Up
            147 145 148 1
            148 146 149 1
            149 146 150 2
            150 147 151 1
            151 148 152 1
            152 149 153 1
            153 149 154 1
            154 151 155 1
            155 152 156 1
            156 152 157 2
            157 153 158 1
            158 153 159 1 #Up
            159 154 160 1
            160 155 161 1
            161 159 162 1
            162 159 163 2
            163 161 164 1
            164 162 165 1
            165 164 166 1
            166 164 167 2
            167 165 168 1
            168 165 169 1 #Down
            169 168 170 1
            170 168 171 2
            171 169 172 1
            172 169 173 1
            173 170 174 1
            174 174 175 1
            175 174 176 1 #Up
            176 175 177 1
            177 175 178 2
            178 176 179 1
            179 177 180 1
            180 179 181 1
            181 180 182 1
            182 180 183 1 #Down
            183 181 184 1
            184 182 185 1
            185 182 186 2
            186 183 187 1
            187 183 188 1
            188 184 189 1
            189 185 190 1
            190 190 191 1
            191 190 192 1 #Up
            192 191 193 1
            193 191 194 2
            194 192 195 1
            195 193 196 1
            196 193 197 1
            197 195 198 2
            198 195 199 1
            199 196 200 1
            200 196 201 1 #Up
            201 197 202 1
            202 198 203 1
            203 199 204 2
            204 201 205 1
            205 201 206 2
            206 203 207 2
            207 207 208 1
            208   6   7 1
            209   9  11 1
            210  54  61 1
            211  55  57 1
            212  70  71 1
            213 131 137 2
            214 158 160 1
            215 200 202 1
            216 204 207 1
///
ENTRY       D00285            Mixture   Drug
NAME        Co-Trimoxazole (BAN);
            Sulfamethoxazole and trimethoprim;
            Bactrim (TN);
            Septra (TN)
  ABBR      SXT
FORMULA     C14H18N4O3. C10H11N3O3S
EXACT_MASS  543.19
MOL_WEIGHT  543.5954
COMPONENT   Sulfamethoxazole [DR:D00447], Trimethoprim [DR:D00145]
CLASS       Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
             DG01643  CYP2C9 inhibitor
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      Therapeutic category: 6290 6419
            ATC code: J01EE01
            Product: D00285<JP/US>
EFFICACY    Antibacterial
  DISEASE   Shigellosis [DS:H00299]
            Pneumocystis jiroveci pneumonia [DS:H01521]
COMMENT     Sulfamethoxazole is an inhibitor of CYP2C9. 
            Trimethoprim is an inhibitor of CYP2C8 as well as OCT2 transporter.
INTERACTION CYP inhibition: CYP2C8 [HSA:1558], CYP2C9 [HSA:1559]
            Transporter inhibition: SLC22A2 [HSA:6582]
DBLINKS     CAS: 8064-90-2
            PubChem: 7847351
            ChEBI: 3770
            LigandBox: D00285
            NIKKAJI: J410.873F
ATOM        38
            1   C8y C    17.7985  -15.4832
            2   C8x C    16.6120  -16.2509
            3   C8x C    17.7985  -14.0874
            4   C1b C    18.9850  -16.1811
            5   C8y C    15.3558  -15.5530
            6   C8y C    16.5422  -13.4593
            7   C8y C    20.1714  -15.4832
            8   C8y C    15.3558  -14.1572
            9   O2a O    14.1694  -16.2509
            10  O2a O    16.5422  -12.0635
            11  C8y C    21.4276  -16.1113
            12  C8x C    20.1714  -14.0176
            13  O2a O    14.0996  -13.4593
            14  C1a C    12.9132  -15.6228
            15  N5x N    22.6140  -15.4134
            16  N1a N    21.4276  -17.5072
            17  N5x N    21.3578  -13.3197
            18  C8y C    22.6140  -14.0176
            19  N1a N    23.8005  -13.2499
            20  C1a C    14.0525  -12.0643
            21  C1a C    17.7452  -11.3556
            22  C8y C    32.5183  -13.0378
            23  N1b N    31.3319  -13.7357
            24  N5x N    32.5678  -11.7075
            25  C8x C    33.8111  -13.5108
            26  S4a S    30.1453  -13.0378
            27  O2x O    33.9412  -11.3333
            28  C8y C    34.7188  -12.4690
            29  C8y C    28.9589  -13.7357
            30  O3c O    28.9589  -12.0608
            31  O3c O    31.4016  -12.0608
            32  C1a C    36.0513  -12.4473
            33  C8x C    28.9589  -15.1315
            34  C8x C    27.7725  -13.0378
            35  C8x C    27.7725  -15.8294
            36  C8x C    26.5861  -13.7357
            37  C8y C    26.5861  -15.1315
            38  N1a N    25.3996  -15.8294
BOND        40
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 2
            17   15  18 2
            18   18  19 1
            19    6   8 1
            20   17  18 1
            21   13  20 1
            22   10  21 1
            23   22  23 1
            24   22  24 2
            25   22  25 1
            26   23  26 1
            27   24  27 1
            28   25  28 2
            29   26  29 1
            30   26  30 2
            31   26  31 2
            32   28  32 1
            33   29  33 1
            34   29  34 2
            35   33  35 2
            36   34  36 1
            37   35  37 1
            38   37  38 1
            39   27  28 1
            40   36  37 2
///
ENTRY       D00286                      Drug
NAME        Cyclandelate (JAN/USP/INN);
            Cyclospasmol (TN)
FORMULA     C17H24O3
EXACT_MASS  276.1725
MOL_WEIGHT  276.3707
REMARK      ATC code: C04AX01
EFFICACY    Vasodilator
DBLINKS     CAS: 456-59-7
            PubChem: 7847352
            ChEBI: 3988
            LigandBox: D00286
            NIKKAJI: J2.048F
ATOM        20
            1   C8x C    13.3000  -16.1000
            2   C8x C    13.3000  -17.5000
            3   C8x C    14.5124  -18.2000
            4   C8x C    15.7249  -17.5000
            5   C8y C    15.7249  -16.1000
            6   C8x C    14.5124  -15.4000
            7   C1c C    16.9560  -15.3890
            8   C7a C    18.1612  -16.0847
            9   O1a O    16.9557  -14.0001
            10  O7a O    19.3435  -15.4019
            11  O6a O    18.1616  -17.4996
            12  C1y C    20.5375  -16.0912
            13  C1x C    20.5376  -17.4997
            14  C1z C    21.7501  -18.1996
            15  C1x C    22.9625  -17.4995
            16  C1y C    22.9623  -16.0909
            17  C1x C    21.7498  -15.3911
            18  C1a C    24.1690  -15.3941
            19  C1a C    20.7602  -19.1895
            20  C1a C    22.7401  -19.1895
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   16  18 1
            20   14  19 1
            21   14  20 1
///
ENTRY       D00287                      Drug
NAME        Cyclophosphamide (USP);
            Cyclophosphamide hydrate (JP18);
            Cytoxan (TN);
            Neosar (TN)
FORMULA     C7H15Cl2N2O2P. H2O
EXACT_MASS  278.0354
MOL_WEIGHT  279.1012
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06933
            Therapeutic category: 4211
            ATC code: L01AA01
            Chemical structure group: DG00675
            Product (DG00675): D00287<JP/US>
EFFICACY    Antineoplastic, Alkylating agent, Immunosuppressant
  DISEASE   Hodgkin's disease [DS:H00007]
            Burkitt lymphoma [DS:H00008]
            Multiple myeloma [DS:H00010]
            Chronic lymphocytic leukemia [DS:H00005]
            Acute myelogenous leukemia [DS:H00003]
            Acute lymphoblastic (stem-cell) leukemia [DS:H00001 H00002]
            Mycosis fungoides [DS:H01463]
            Neuroblastoma [DS:H00043]
            Adenocarcinoma of the ovary [DS:H00027]
            Retinoblastoma [DS:H01513]
            Carcinoma of the breast [DS:H00031]
            Nephrotic syndrome [DS:H01657]
COMMENT     Active form of prodrug: 4-Hydroxycyclophosphamide [CPD:C07643]
TARGET      DNA
METABOLISM  Enzyme: CYP2B6 [HSA:1555]; CYP2A6 [HSA:1548], CYP2C8 [HSA:1558], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 6055-19-2
            PubChem: 7847353
            ChEBI: 4026
            LigandBox: D00287
            NIKKAJI: J237.741A
ATOM        15
            1   P1a P    22.9658  -14.9801
            2   N1c N    22.9715  -13.5156
            3   N1x N    24.0976  -15.6395
            4   O2x O    21.8279  -15.6395
            5   O3b O    21.6997  -14.2450
            6   C1b C    21.6646  -12.8388
            7   C1b C    24.2027  -12.7220
            8   C1x C    24.0976  -16.9523
            9   C1x C    21.8279  -16.9523
            10  C1b C    20.4335  -13.6264
            11  C1b C    25.5096  -13.3990
            12  C1x C    22.9658  -17.5999
            13  X   Cl   19.1265  -12.9613
            14  X   Cl   26.7467  -12.6054
            15  O0  O    27.7975  -15.3471
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14    9  12 1
///
ENTRY       D00288                      Drug
NAME        Dacarbazine (JAN/USP/INN);
            DTIC-Dome (TN)
FORMULA     C6H10N6O
EXACT_MASS  182.0916
MOL_WEIGHT  182.1832
CLASS       Antineoplastic
             DG01677  Alkylating agent
REMARK      Same as: C06936
            Therapeutic category: 4219
            ATC code: L01AX04
            Chemical structure group: DG00680
            Product (DG00680): D00288<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Malignant melanoma [DS:H00038]
            Hodgkin's disease [DS:H00007]
TARGET      DNA
            RNA
INTERACTION  
DBLINKS     CAS: 4342-03-4
            PubChem: 7847354
            ChEBI: 4305
            LigandBox: D00288
            NIKKAJI: J2.212H
ATOM        13
            1   C8y C    19.2500  -18.5500
            2   C8y C    19.2500  -19.9500
            3   N5x N    20.5815  -20.3826
            4   C8x C    21.4044  -19.2500
            5   N4x N    20.5815  -18.1174
            6   N2b N    18.0376  -17.8500
            7   N2b N    16.8251  -18.5500
            8   N1a N    16.8251  -19.9500
            9   C5a C    18.0376  -20.6500
            10  O5a O    18.0376  -22.0498
            11  N1c N    15.5940  -17.8390
            12  C1a C    14.3888  -18.5347
            13  C1a C    15.5943  -16.4501
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     8   9 1
            9     2   9 1
            10    9  10 2
            11    7  11 1
            12   11  12 1
            13   11  13 1
///
ENTRY       D00289                      Drug
NAME        Danazol (JP18/USP/INN);
            Danocrine (TN)
FORMULA     C22H27NO2
EXACT_MASS  337.2042
MOL_WEIGHT  337.4553
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG01666  Progesterone receptor agonist
REMARK      Same as: C06938
            Therapeutic category: 2499
            ATC code: G03XA01
            Product: D00289<JP/US>
EFFICACY    Anti-endometriosis, Anterior pituitary suppressant
  DISEASE   Endometriosis [DS:H01639]
            Hereditary angioedema [DS:H01006]
COMMENT     antigonadotropin
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
            NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 17230-88-5
            PubChem: 7847355
            ChEBI: 4315
            PDB-CCD: QA1
            LigandBox: D00289
            NIKKAJI: J24.462G
ATOM        25
            1   C8y C    11.6900  -13.0200
            2   C8y C    11.6900  -14.4200
            3   C2x C    12.9024  -15.1200
            4   C2y C    14.1149  -14.4200
            5   C1z C    14.1149  -13.0200
            6   C1x C    12.9024  -12.3200
            7   C1x C    15.3273  -15.1200
            8   C1x C    16.5397  -14.4200
            9   C1y C    16.5397  -13.0200
            10  C1y C    15.3273  -12.3200
            11  C1y C    17.7522  -12.3200
            12  C1z C    17.7522  -10.9200
            13  C1x C    16.5397  -10.2200
            14  C1x C    15.3273  -10.9200
            15  C1x C    20.1770  -12.3200
            16  C1x C    20.1770  -10.9200
            17  C1z C    18.9646  -10.2200
            18  C8x C    10.3585  -12.5874
            19  N5x N     9.5356  -13.7200
            20  O2x O    10.3585  -14.8526
            21  O1a O    18.9646   -8.8200
            22  C1a C    14.1149  -11.6200
            23  C1a C    17.7522   -9.5200
            24  C3b C    20.1770   -9.5200
            25  C3a C    21.3895   -8.8200
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    1  18 1
            22   18  19 2
            23   19  20 1
            24    2  20 1
            25   17  21 1
            26    5  22 1 #Up
            27   12  23 1 #Up
            28   17  24 1 #Down
            29   24  25 3
///
ENTRY       D00290                      Drug
NAME        Demeclocycline hydrochloride (USP);
            Demethylchlortetracycline hydrochloride (JP18);
            Declomycin (TN)
FORMULA     C21H21ClN2O8. HCl
EXACT_MASS  500.0753
MOL_WEIGHT  501.314
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Therapeutic category: 6152
            ATC code: D06AA01 J01AA01
            Chemical structure group: DG00396
            Product (DG00396): D00290<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Rocky Mountain spotted fever [DS:H00323]
            Typhus fever [DS:H00322]
            Q fever [DS:H00310]
            Lymphogranuloma venereum [DS:H00348]
            Psittacosis [DS:H00350]
            Trachoma [DS:H00349]
            Relapsing fever [DS:H00427]
            Chancroid [DS:H00305]
            Plague [DS:H00297]
            Tularemia [DS:H00312]
            Cholera [DS:H00110]
            Campylobacter fetus infections [DS:H00321]
            Brucellosis [DS:H00325]
            Bartonellosis [DS:H00326]
            Granuloma inguinale [DS:H01415]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Listeriosis [DS:H00332]
            Anthrax [DS:H00328]
            Vincent's infection [DS:H01440]
            Actinomycosis [DS:H01325]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 64-73-3
            PubChem: 7847356
            ChEBI: 4392 59725
            LigandBox: D00290
            NIKKAJI: J231.287E
ATOM        33
            1   C1y C    27.8011  -14.6050
            2   C1z C    27.7894  -15.9888
            3   C1y C    29.0038  -13.9160
            4   C1x C    26.5925  -13.9044
            5   C2y C    26.5925  -16.6895
            6   C5x C    28.9863  -16.6895
            7   O1a O    27.7894  -17.3842
            8   C2y C    30.2007  -14.6167
            9   N1c N    29.0097  -12.5149
            10  C1y C    25.3840  -14.6050
            11  C2y C    25.3840  -16.0005
            12  O1a O    26.5984  -18.0964
            13  C2y C    30.1949  -16.0063
            14  O5x O    28.9806  -18.0905
            15  O1a O    31.4151  -13.9220
            16  C1a C    30.2300  -11.8202
            17  C1a C    27.8011  -11.8085
            18  C1y C    24.1697  -13.9044
            19  C5x C    24.1814  -16.7069
            20  C5a C    31.3975  -16.7069
            21  C8y C    22.9611  -14.6167
            22  O1a O    24.1697  -12.5032
            23  C8y C    22.9669  -16.0122
            24  O5x O    24.1231  -18.1081
            25  N1a N    32.6177  -16.0180
            26  O5a O    31.4617  -18.1138
            27  C8y C    21.7467  -13.9160
            28  C8y C    21.7643  -16.7186
            29  C8x C    20.5323  -14.6284
            30  X   Cl   21.7409  -12.5091
            31  C8x C    20.5440  -16.0296
            32  O1a O    21.7760  -18.1255
            33  X   Cl   35.9659  -14.7457
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1
///
ENTRY       D00291                      Drug
NAME        Desmopressin (INN)
FORMULA     C46H64N14O12S2
EXACT_MASS  1068.427
MOL_WEIGHT  1069.217
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      Same as: C06944
            ATC code: H01BA02
            Chemical structure group: DG00497
            Product (DG00497): D02235<JP/US>
EFFICACY    Antidiuretic, Arginine vasopressin receptor agonist
COMMENT     Arg-vasopressin [DR:D02983] derivative
TARGET      AVPR2 [HSA:554] [KO:K04228]
            F8 [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     CAS: 16679-58-6
            PubChem: 7847357
            ChEBI: 4450
            LigandBox: D00291
            NIKKAJI: J10.349G
ATOM        74
            1   N1y N    17.3970  -17.6248
            2   C1y C    17.8214  -18.8689
            3   C5a C    17.3970  -16.3108
            4   C1x C    16.0714  -17.6480
            5   C5a C    18.9611  -19.5260
            6   C1x C    16.7632  -19.6654
            7   C1y C    18.5367  -15.6480
            8   O5a O    16.2574  -15.6480
            9   C1x C    15.6877  -18.9097
            10  N1b N    20.1006  -18.8689
            11  O5a O    18.9611  -20.8516
            12  N1x N    18.5367  -14.3281
            13  C1x C    19.6705  -16.3108
            14  C1c C    21.2460  -19.5260
            15  C5x C    19.6821  -13.6712
            16  S3x S    20.8157  -15.6480
            17  C5a C    21.2460  -20.8516
            18  C1b C    22.3855  -18.8689
            19  C1y C    19.6821  -12.3514
            20  O5x O    20.8157  -14.3281
            21  S3x S    21.9552  -16.3108
            22  N1b N    22.3855  -21.5085
            23  O5a O    20.1006  -21.5085
            24  C1b C    23.5251  -19.5260
            25  N1x N    18.5367  -11.6942
            26  C1b C    20.8157  -11.6942
            27  C1x C    23.0948  -15.6480
            28  C1b C    23.5251  -20.8516
            29  C1b C    24.6704  -18.8689
            30  C5x C    18.5367  -10.3803
            31  C5a C    21.9552  -12.3514
            32  C1x C    24.2401  -16.3108
            33  C1y C    20.5483   -9.6536
            34  O5x O    17.3970   -9.7175
            35  N1a N    23.0948  -11.6942
            36  O5a O    21.9552  -13.6712
            37  C5x C    25.3798  -15.6480
            38  N1x N    22.4087  -10.3862
            39  C1b C    20.5657   -7.9370
            40  N1x N    26.5192  -16.3108
            41  O5x O    25.3798  -14.3281
            42  C5x C    24.2809   -9.6536
            43  C1b C    19.4378   -7.2542
            44  C1y C    27.6648  -15.6480
            45  C1y C    26.5425  -10.3862
            46  O5x O    24.2926   -8.3397
            47  C5a C    18.2867   -7.9016
            48  C1b C    28.8042  -16.3108
            49  C5x C    27.6648  -13.9081
            50  C1b C    27.8158   -9.7234
            51  N1x N    26.5192  -13.2512
            52  N1a N    17.1529   -7.2272
            53  O5a O    18.2691   -9.2176
            54  C8y C    29.9438  -15.6480
            55  O5x O    28.8042  -13.2512
            56  C8y C    29.0136  -10.3164
            57  C8x C    31.0777  -16.3049
            58  C8x C    29.9379  -14.3224
            59  C8x C    29.0136  -11.6362
            60  C8x C    30.1591   -9.6594
            61  C8x C    32.2230  -15.6480
            62  C8x C    31.0777  -13.6712
            63  C8x C    30.1591  -12.2932
            64  C8x C    31.2928  -10.3164
            65  C8y C    32.2230  -14.3224
            66  C8x C    31.2928  -11.6362
            67  O1a O    33.3626  -13.6712
            68  C5a C    24.7323  -21.5497
            69  N1a N    25.9527  -20.8462
            70  O5a O    24.7314  -22.9458
            71  N1b N    25.8596  -19.5598
            72  C2c C    27.0791  -18.8602
            73  N1a N    28.2844  -19.5604
            74  N2a N    27.0830  -17.4551
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1
            38   33  39 1
            39   37  40 1
            40   37  41 2
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   44  48 1
            48   44  49 1
            49   45  50 1
            50   45  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1
            54   49  55 2
            55   50  56 1
            56   54  57 2
            57   54  58 1
            58   56  59 2
            59   56  60 1
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   60  64 2
            64   61  65 2
            65   63  66 2
            66   65  67 1
            67    6   9 1
            68   49  51 1
            69   62  65 1
            70   64  66 1
            71   28  68 1
            72   68  69 1
            73   68  70 2
            74   29  71 1
            75   71  72 1
            76   72  73 1
            77   72  74 2
///
ENTRY       D00292                      Drug
NAME        Dexamethasone (JP18/USP/INN);
            Decadron (TN);
            Maxidex (TN)
FORMULA     C22H29FO5
EXACT_MASS  392.1999
MOL_WEIGHT  392.4611
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C15643
            Therapeutic category: 1315 2399 2454 2646
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
            Product (mixture): D08733<JP> D10296<US> D11177<US> D11178<US>
EFFICACY    Anti-inflammatory, Antipruritic, Glucocorticoid receptor agonist
  DISEASE   Diabetic macular edema [DS:H01651]
            Asthma [DS:H00079]
            Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
            Allergic rhinitis [DS:H01360]
            Bullous dermatitis herpetiformis [DS:H01362]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Congenital adrenal hyperplasia [DS:H00216]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Congenital (erythroid) hypoplastic anemia; Diamond-Blackfan anemia [DS:H00237]
            Pure red cell aplasia [DS:H01586]
            Multiple sclerosis [DS:H01490]
            Temporal arteritis [DS:H01698]
            Nephrotic syndrome [DS:H01657]
            Pulmonary tuberculosis [DS:H00342]
            Acute gouty arthritis [DS:H01532]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Dermatomyositis and polymyositis [DS:H01604]
            Systemic lupus erythematosus [DS:H00080]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 50-02-2
            PubChem: 7847358
            ChEBI: 41879
            PDB-CCD: DEX
            LigandBox: D00292
            NIKKAJI: J1.356K
ATOM        28
            1   C2x C     6.5292  -16.7310
            2   C5x C     6.5292  -18.0917
            3   C2x C     7.7075  -18.7720
            4   C2y C     8.8859  -18.0917
            5   C1z C     8.8859  -16.7310
            6   C2x C     7.7075  -16.0507
            7   C1x C    10.0643  -18.7720
            8   C1x C    11.2426  -18.0917
            9   C1y C    11.2426  -16.7310
            10  C1z C    10.0643  -16.0507
            11  C1y C    12.4210  -16.0507
            12  C1z C    12.4210  -14.6900
            13  C1x C    11.2426  -14.0097
            14  C1y C    10.0643  -14.6900
            15  C1x C    14.7777  -16.0507
            16  C1y C    14.7777  -14.6900
            17  C1z C    13.5994  -14.0097
            18  C1a C     8.8859  -15.3703
            19  O1a O     8.8879  -14.0109
            20  C1a C    12.4210  -13.3294
            21  C1a C    15.9436  -14.0168
            22  C5a C    13.5994  -12.3089
            23  X   F    10.0643  -17.4113
            24  O1a O    14.7777  -13.1194
            25  O5x O     5.3509  -18.7720
            26  O5a O    14.7817  -11.6263
            27  C1b C    12.4249  -11.6308
            28  O1a O    11.2650  -12.3007
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
///
ENTRY       D00293                      Drug
NAME        Diazepam (JP18/USP/INN);
            Diastat (TN);
            Valium (TN)
FORMULA     C16H13ClN2O
EXACT_MASS  284.0716
MOL_WEIGHT  284.7402
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06948
            Therapeutic category: 1124 1139
            ATC code: N05BA01
            Product: D00293<JP/US>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
  DISEASE   Anxiety disorders [DS:H01662]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 439-14-5
            PubChem: 7847359
            ChEBI: 49575
            PDB-CCD: DZP
            LigandBox: D00293
            NIKKAJI: J2.044C
ATOM        20
            1   C2y C    17.4934  -14.8494
            2   C8y C    16.6513  -13.7398
            3   C8y C    16.9865  -12.3830
            4   N1y N    18.2475  -11.8049
            5   N2x N    18.8992  -14.8746
            6   C5x C    19.5011  -12.4272
            7   C1x C    19.7876  -13.7959
            8   C8x C    15.9794  -11.4146
            9   C8x C    14.6374  -11.8027
            10  C8y C    14.3022  -13.1595
            11  C8x C    15.3093  -14.1276
            12  O5x O    20.5452  -11.4928
            13  X   Cl   12.9374  -13.5539
            14  C8y C    16.8589  -16.0991
            15  C8x C    15.4573  -16.0991
            16  C1a C    18.2692  -10.4300
            17  C8x C    14.7573  -17.3116
            18  C8x C    15.4573  -18.5240
            19  C8x C    16.8589  -18.5240
            20  C8x C    17.5589  -17.3116
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 2
///
ENTRY       D00294                      Drug
NAME        Diazoxide (JAN/USP/INN);
            Hyperstat (TN);
            Proglycem (TN)
FORMULA     C8H7ClN2O2S
EXACT_MASS  229.9917
MOL_WEIGHT  230.6714
CLASS       Cardiovascular agent
             DG01583  ATP-sensitive potassium channel opener
REMARK      Same as: C06949
            Therapeutic category: 3999
            ATC code: C02DA01 V03AH01
            Product: D00294<JP/US>
EFFICACY    Antihypoglycemia, Antihypertensive, ATP-sensitive potassium channel opener
  DISEASE   Hypoglycemia due to hyperinsulinism [DS:H01267]
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 364-98-7
            PubChem: 7847360
            ChEBI: 4495
            PDB-CCD: 20J
            LigandBox: D00294
            NIKKAJI: J5.703G
ATOM        14
            1   C8y C    14.1400  -23.8000
            2   C8y C    14.1400  -25.2000
            3   C8x C    15.3524  -25.9000
            4   C8x C    16.5649  -25.2000
            5   C8y C    16.5649  -23.8000
            6   C8x C    15.3524  -23.1000
            7   S2x S    12.9276  -23.1000
            8   N4x N    11.7151  -23.8000
            9   C8y C    11.7151  -25.2000
            10  N5x N    12.9276  -25.9000
            11  X   Cl   17.7960  -23.0890
            12  C1a C    10.4840  -25.9110
            13  O3c O    13.9175  -22.1101
            14  O3c O    11.9376  -22.1101
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13    9  12 1
            14    7  13 2
            15    7  14 2
///
ENTRY       D00295                      Drug
NAME        Cimetidine (JP18/USP/INN);
            Tagamet (TN)
FORMULA     C10H16N6S
EXACT_MASS  252.1157
MOL_WEIGHT  252.3392
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C06952
            Therapeutic category: 2325
            ATC code: A02BA01
            Chemical structure group: DG00017
            Product (DG00017): D00295<JP/US> D03503<US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
  DISEASE   Duodenal ulcer [DS:H01634]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
DBLINKS     CAS: 51481-61-9
            PubChem: 7847361
            ChEBI: 3699
            LigandBox: D00295
            NIKKAJI: J3.190I
ATOM        17
            1   C1b C    24.5609  -17.1206
            2   S2a S    25.7722  -16.4242
            3   C1b C    26.9833  -17.1206
            4   C1b C    28.1944  -16.4242
            5   N1b N    29.4055  -17.1206
            6   C2c C    30.6226  -16.4242
            7   N2b N    30.6226  -15.0201
            8   N1b N    31.8337  -17.1206
            9   C3b C    31.8337  -14.3237
            10  C1a C    33.0449  -16.4242
            11  N3a N    33.0598  -13.6286
            12  C8y C    23.3693  -16.4301
            13  N5x N    23.3693  -15.0301
            14  C8x C    22.0378  -14.5975
            15  N4x N    21.2149  -15.7301
            16  C8y C    22.0378  -16.8627
            17  C1a C    21.6042  -18.1971
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   12  16 2
            17   16  17 1
///
ENTRY       D00296                      Drug
NAME        Didanosine (JAN/USP/INN);
            Videx (TN)
  ABBR      ddI
FORMULA     C10H12N4O3
EXACT_MASS  236.0909
MOL_WEIGHT  236.2273
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      Same as: C06953
            ATC code: J05AF02
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 69655-05-6
            PubChem: 7847362
            ChEBI: 490877
            PDB-CCD: 2DI
            LigandBox: D00296
            NIKKAJI: J261.930J
ATOM        17
            1   C1y C    21.4753  -18.6138
            2   C1x C    21.9474  -19.9309
            3   C1x C    23.2760  -19.9589
            4   C1y C    23.7382  -18.5458
            5   O2x O    22.5821  -17.7578
            6   N4y N    24.8502  -17.9061
            7   C8y C    26.1874  -17.4796
            8   C8y C    26.1962  -16.0801
            9   N5x N    24.8679  -15.6394
            10  N5x N    27.3950  -18.1870
            11  C8x C    28.6114  -17.4947
            12  N4x N    28.6201  -16.0953
            13  C8y C    27.4125  -15.3880
            14  O5x O    27.4212  -13.9796
            15  C1b C    20.1331  -18.2217
            16  O1a O    19.1456  -19.1655
            17  C8x C    23.9301  -16.7382
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 2
            8     7  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12    8  13 1
            13   13  14 2
            14    4   6 1 #Up
            15    1  15 1 #Up
            16   15  16 1
            17    9  17 2
            18   17   6 1
            19    9   8 1
///
ENTRY       D00297                      Drug
NAME        Digitoxin (JAN/USP/INN);
            Crystodigin (TN)
FORMULA     C41H64O13
EXACT_MASS  764.4347
MOL_WEIGHT  764.9391
SOURCE      Digitalis purpurea [TAX:4164]
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C06955
            ATC code: C01AA04
EFFICACY    Cardiotonic
COMMENT     First extracted from the leaves of Digitalis purpurea [TAX:4164]
            Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 71-63-6
            PubChem: 7847363
            ChEBI: 28544
            PDB-CCD: F9R
            LigandBox: D00297
            NIKKAJI: J8.586C
ATOM        54
            1   C2y C    28.5021  -13.5211
            2   C2x C    29.8578  -13.5206
            3   C7x C    30.2748  -12.2337
            4   O7x O    29.1754  -11.4332
            5   C1x C    28.0840  -12.2347
            6   C1z C    27.3145  -16.8982
            7   C1y C    26.1234  -17.5783
            8   C1z C    27.3262  -15.5389
            9   C1x C    29.6660  -16.8586
            10  O1a O    27.2781  -18.4619
            11  C1y C    24.9629  -16.8807
            12  C1x C    26.1234  -18.9317
            13  C1y C    28.5112  -14.8773
            14  C1x C    26.1538  -14.8529
            15  C1a C    27.2748  -14.0897
            16  C1x C    29.6904  -15.4352
            17  C1z C    23.7019  -17.5725
            18  C1x C    24.9688  -15.5273
            19  C1x C    24.9500  -19.6296
            20  C1y C    23.7590  -18.9317
            21  C1x C    22.5926  -16.8807
            22  C1x C    22.5926  -19.6237
            23  C1x C    21.3959  -17.5725
            24  C1y C    21.3959  -18.9317
            25  O2a O    20.2224  -19.6296
            26  C1y C    18.8456  -18.9260
            27  C1x C    17.6664  -19.6049
            28  O2x O    18.8456  -17.5597
            29  C1y C    16.4814  -18.9260
            30  C1y C    17.6664  -16.8748
            31  C1y C    16.4814  -17.5597
            32  O1a O    15.2960  -19.6049
            33  C1a C    17.6664  -15.4968
            34  O2a O    15.2425  -16.8083
            35  C1y C    13.9427  -17.5597
            36  C1x C    12.7648  -16.8748
            37  O2x O    13.9427  -18.9260
            38  C1y C    11.5796  -17.5597
            39  C1y C    12.7648  -19.6049
            40  C1y C    11.5796  -18.9260
            41  O1a O    10.3944  -16.8619
            42  C1a C    12.7705  -20.9772
            43  O2a O    10.4727  -19.6950
            44  C1y C     9.2093  -18.9260
            45  C1x C     8.0300  -19.6049
            46  O2x O     9.2093  -17.5597
            47  C1y C     6.8582  -18.9260
            48  C1y C     8.0300  -16.8748
            49  C1y C     6.8582  -17.5597
            50  O1a O     5.6820  -19.6049
            51  C1a C     8.0300  -15.4968
            52  O1a O     5.6820  -16.8748
            53  O6a O    31.5753  -11.8719
            54  C1a C    23.7019  -16.1725
BOND        61
            1     5   1 1
            2     1   2 2
            3     2   3 1
            4     6   7 1
            5     6   8 1
            6     6   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 1
            12    8  15 1 #Up
            13    9  16 1
            14   11  17 1
            15   11  18 1
            16   12  19 1
            17   17  20 1
            18   17  21 1
            19   20  22 1
            20   21  23 1
            21   22  24 1
            22   24  25 1 #Up
            23   26  25 1 #Up
            24   26  27 1
            25   26  28 1
            26   27  29 1
            27   28  30 1
            28   29  31 1
            29   29  32 1 #Down
            30   30  33 1 #Up
            31   31  34 1 #Down
            32   35  34 1 #Down
            33   35  36 1
            34   35  37 1
            35   36  38 1
            36   37  39 1
            37   38  40 1
            38   38  41 1 #Up
            39   39  42 1 #Down
            40   40  43 1 #Up
            41   44  43 1 #Up
            42   44  45 1
            43   44  46 1
            44   45  47 1
            45   46  48 1
            46   47  49 1
            47   47  50 1 #Down
            48   48  51 1 #Up
            49   49  52 1 #Down
            50   13  16 1
            51   14  18 1
            52   19  20 1
            53   23  24 1
            54   30  31 1
            55   39  40 1
            56   48  49 1
            57    3   4 1
            58   13   1 1 #Up
            59    4   5 1
            60    3  53 2
            61   17  54 1 #Up
///
ENTRY       D00298                      Drug
NAME        Digoxin (JP18/USP);
            Lanoxicaps (TN);
            Lanoxin (TN)
FORMULA     C41H64O14
EXACT_MASS  780.4296
MOL_WEIGHT  780.9385
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
             DG01653  Antiarrhythmics
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C06956
            Therapeutic category: 2113
            ATC code: C01AA05
            Product: D00298<JP/US>
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 20830-75-5
            PubChem: 7847364
            ChEBI: 4551
            PDB-CCD: DGX
            LigandBox: D00298
            NIKKAJI: J4.082G
ATOM        55
            1   O2a O    19.8800  -19.5300
            2   C1y C    21.0700  -18.7600
            3   C1x C    22.2600  -19.4600
            4   C1y C    23.4500  -18.7600
            5   C1z C    23.4500  -17.3600
            6   C1x C    22.2600  -16.6600
            7   C1x C    21.0700  -17.3600
            8   C1x C    24.7100  -19.4600
            9   C1x C    25.9000  -18.7600
            10  C1y C    25.9000  -17.3600
            11  C1y C    24.7100  -16.6600
            12  C1z C    27.0900  -16.6600
            13  C1z C    27.0900  -15.2600
            14  C1y C    25.9000  -14.5600
            15  C1x C    24.7100  -15.2600
            16  C1a C    27.0900  -13.8600
            17  O1a O    27.0900  -18.0600
            18  C1a C    23.4500  -15.9600
            19  C1y C    18.6200  -18.9000
            20  O2x O    18.6200  -17.5000
            21  C1y C    17.3600  -16.8000
            22  C1y C    16.1700  -17.5000
            23  C1y C    16.1700  -18.9000
            24  C1x C    17.3600  -19.6000
            25  O2a O    14.9800  -16.8000
            26  C1y C    13.7900  -17.5000
            27  O2x O    13.7900  -18.9000
            28  O1a O    14.9800  -19.6000
            29  C1x C    12.5300  -16.8000
            30  C1y C    11.3400  -17.5000
            31  C1y C    11.3400  -18.9000
            32  C1y C    12.5300  -19.6000
            33  O1a O    10.1500  -16.8000
            34  O2x O     8.8900  -17.5000
            35  C1y C     8.8900  -18.9000
            36  O2a O    10.1500  -19.6000
            37  C1y C     7.7000  -16.8000
            38  C1y C     6.5100  -17.5000
            39  C1y C     6.5100  -18.9000
            40  C1x C     7.7000  -19.6000
            41  O1a O     5.2500  -16.8000
            42  O1a O     5.2500  -19.6000
            43  C1a C    17.3600  -15.4000
            44  C1a C    12.5300  -21.0000
            45  C1a C     7.7000  -15.4000
            46  O1a O    25.9000  -13.1600
            47  C1x C    29.5400  -16.6600
            48  C1x C    29.5400  -15.2600
            49  C1y C    28.2800  -14.5600
            50  C2y C    28.2800  -13.1600
            51  C2x C    29.7500  -13.1600
            52  C7x C    30.1700  -11.8300
            53  O7x O    29.0500  -10.9900
            54  C1x C    27.9300  -11.7600
            55  O6a O    31.5000  -11.4100
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   13  16 1 #Up
            19   12  17 1 #Up
            20    5  18 1 #Up
            21   19   1 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1 #Down
            29   26  25 1 #Down
            30   26  27 1
            31   23  28 1 #Down
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1 #Up
            38   34  35 1
            39   35  36 1 #Up
            40   31  36 1 #Up
            41   34  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   35  40 1
            46   38  41 1 #Down
            47   39  42 1 #Down
            48   21  43 1 #Up
            49   32  44 1 #Down
            50   37  45 1 #Up
            51   14  46 1 #Up
            52   12  47 1
            53   47  48 1
            54   48  49 1
            55   13  49 1
            56   49  50 1 #Up
            57   50  51 2
            58   51  52 1
            59   52  53 1
            60   53  54 1
            61   52  55 2
            62   50  54 1
///
ENTRY       D00299                      Drug
NAME        Dihydrotachysterol (JAN/USP/INN);
            Hytakerol (TN)
FORMULA     C28H46O
EXACT_MASS  398.3549
MOL_WEIGHT  398.6642
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
REMARK      Same as: C06957
            ATC code: A11CC02
EFFICACY    Antihypoparathyroidism, Vitamin D receptor agonist
COMMENT     vitamin D analog
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 67-96-9
            PubChem: 7847365
            ChEBI: 4591
            LigandBox: D00299
            NIKKAJI: J1.415J
ATOM        29
            1   C1x C    16.6600  -25.0600
            2   C1x C    16.6600  -26.4600
            3   C2y C    17.8724  -27.1600
            4   C1y C    19.0849  -26.4600
            5   C1z C    19.0849  -25.0600
            6   C1x C    17.8724  -24.3600
            7   C1x C    20.4164  -26.8926
            8   C1x C    21.2393  -25.7600
            9   C1y C    20.4164  -24.6274
            10  C1c C    20.8475  -23.3006
            11  C2b C    22.2475  -23.3006
            12  C1a C    20.0335  -22.1800
            13  C2b C    22.9466  -22.0899
            14  C1c C    24.3597  -22.0897
            15  C1a C    25.0733  -23.3247
            16  C1c C    25.0465  -20.8999
            17  C1a C    26.4597  -20.8995
            18  C1a C    24.3627  -19.7160
            19  C1a C    19.0849  -23.6600
            20  C2b C    17.8724  -28.5598
            21  C2b C    16.6432  -29.2697
            22  C2y C    16.6432  -30.6697
            23  C1y C    15.4476  -31.3600
            24  C1x C    15.4476  -32.7600
            25  C1x C    16.6600  -33.4600
            26  C1y C    17.8556  -32.7697
            27  C1x C    17.8556  -31.3697
            28  C1a C    14.2521  -30.6696
            29  O1a O    19.0597  -33.4648
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1 #Down
            14   11  13 2
            15   13  14 1
            16   14  15 1 #Up
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20    5  19 1 #Up
            21    3  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   23  28 1 #Down
            31   26  29 1 #Up
///
ENTRY       D00300                      Drug
NAME        Diphenhydramine (JP18/INN);
            Restamin (TN)
FORMULA     C17H21NO
EXACT_MASS  255.1623
MOL_WEIGHT  255.3547
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06960
            Therapeutic category: 2642
            ATC code: D04AA32 R06AA02
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 58-73-1
            PubChem: 7847366
            ChEBI: 4636
            PDB-CCD: 2PM
            LigandBox: D00300
            NIKKAJI: J1.390K
ATOM        19
            1   C1c C    30.1190  -16.7924
            2   C8y C    28.9084  -17.4966
            3   C8y C    31.3355  -17.4966
            4   O2a O    30.1249  -15.3955
            5   C8x C    28.9084  -18.8994
            6   C8x C    27.6977  -16.7924
            7   C8x C    31.3298  -18.8994
            8   C8x C    32.5403  -16.7924
            9   C1b C    31.3355  -14.6912
            10  C8x C    27.6977  -19.5919
            11  C8x C    26.4812  -17.4966
            12  C8x C    32.5403  -19.5919
            13  C8x C    33.7568  -17.4966
            14  C8x C    26.4812  -18.8994
            15  C8x C    33.7509  -18.8994
            16  C1b C    32.5712  -15.4021
            17  N1c N    33.7675  -14.7088
            18  C1a C    34.9566  -15.3928
            19  C1a C    33.7653  -13.3002
BOND        20
            1     5  10 2
            2     6  11 1
            3     7  12 1
            4     8  13 2
            5    10  14 1
            6    12  15 2
            7    11  14 2
            8    13  15 1
            9     1   2 1
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 2
            14    3   7 2
            15    3   8 1
            16    4   9 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D00301            Mixture   Drug
NAME        Atropine sulfate and diphenoxylate hydrochloride;
            Diphenoxylate and atropine;
            Lomotil (TN)
FORMULA     C30H32N2O2. HCl. H2SO4. C17H23NO3
EXACT_MASS  875.3582
MOL_WEIGHT  876.4961
COMPONENT   Diphenoxylate hydrochloride [DR:D03860], (Atropine sulphate anhydrous | Atropine sulfate [DR:D02069])
REMARK      Product: D00301<US>
EFFICACY    Antidiarrheal (adjunct)
DBLINKS     CAS: 55840-97-6
            PubChem: 7847367
            ChEBI: 6519
            LigandBox: D00301
ATOM        61
            1   S4a S    26.0877  -18.6785
            2   O1d O    24.6915  -18.6785
            3   O1d O    27.4839  -18.6785
            4   O1d O    26.0818  -17.2823
            5   O1d O    26.0818  -20.0747
            6   C8x C    11.0401  -18.9970
            7   C8x C    11.0401  -20.3676
            8   C8x C    12.2269  -21.0528
            9   C8x C    13.4139  -20.3676
            10  C8y C    13.4139  -18.9970
            11  C8x C    12.2269  -18.3118
            12  C8x C    15.7876  -20.3676
            13  C8y C    15.7876  -18.9970
            14  C1d C    14.6008  -18.3118
            15  C8x C    16.9746  -21.0528
            16  C8x C    18.1614  -20.3676
            17  C8x C    18.1614  -18.9970
            18  C8x C    16.9746  -18.3118
            19  C1b C    14.6008  -16.9413
            20  C1b C    15.7876  -16.2560
            21  C3b C    13.4139  -17.6265
            22  N3a N    12.2269  -16.9413
            23  N1y N    15.7876  -14.8855
            24  C1x C    16.9600  -14.2086
            25  C1x C    16.9599  -12.8381
            26  C1z C    15.7729  -12.1529
            27  C1x C    14.6006  -12.8298
            28  C1x C    14.6007  -14.2003
            29  C7a C    15.7728  -10.7740
            30  O6a O    14.5825  -10.0869
            31  O7a O    16.9563  -10.0906
            32  C8y C    13.5581  -10.9194
            33  C8x C    13.5581   -9.5489
            34  C8x C    12.3712   -8.8637
            35  C8x C    11.1844   -9.5489
            36  C8x C    11.1844  -10.9194
            37  C8x C    12.3712  -11.6047
            38  C1b C    18.1250  -10.7655
            39  C1a C    19.2881  -10.0939
            40  X   Cl   19.6817  -16.3245
            41  C1x C    24.2438  -14.7508
            42  C1x C    24.5719  -13.5791
            43  C1y C    25.4155  -14.4696
            44  C1y C    25.7436  -13.2979
            45  N1y N    24.4782  -11.9856
            46  C1x C    27.2902  -14.4696
            47  C1x C    27.0090  -13.2979
            48  C1y C    28.3213  -15.0320
            49  O7a O    29.3993  -15.9225
            50  C7a C    30.6179  -15.9225
            51  C1c C    31.2272  -14.8445
            52  O6a O    31.2272  -17.0473
            53  C8y C    32.4458  -14.8445
            54  C1b C    30.6179  -13.8134
            55  O1a O    31.2272  -12.7355
            56  C8x C    33.1520  -16.0682
            57  C8x C    34.5520  -16.0685
            58  C8x C    35.2522  -14.8562
            59  C8x C    34.5461  -13.6325
            60  C8x C    33.1461  -13.6322
            61  C1a C    23.7291  -10.8014
BOND        64
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   20  19 1
            21   14  21 1
            22   21  22 3
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   26  29 1
            31   29  30 2
            32   29  31 1
            33   26  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   32  37 1
            40   31  38 1
            41   38  39 1
            42   41  42 1
            43   41  43 1
            44   42  44 1
            45   43  45 1
            46   43  46 1
            47   44  47 1
            48   46  48 1
            49   48  49 1 #Down
            50   49  50 1
            51   50  51 1
            52   50  52 2
            53   51  53 1
            54   51  54 1
            55   54  55 1
            56   44  45 1
            57   47  48 1
            58   53  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   53  60 1
            64   45  61 1
BRACKET     1    22.1200  -20.7900   22.1200   -9.5900
            1    35.7000   -9.5900   35.7000  -20.7900
            1  1 #GEN
            2    10.6400  -21.2800   10.6400   -8.6100
            2    21.0000   -8.6100   21.0000  -21.2800
            2  1 #GEN
///
ENTRY       D00302                      Drug
NAME        Dipyridamole (JP18/USP/INN);
            Persantine (TN)
FORMULA     C24H40N8O4
EXACT_MASS  504.3173
MOL_WEIGHT  504.6256
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
REMARK      Therapeutic category: 2171
            ATC code: B01AC07
            Product: D00302<JP/US>
            Product (mixture): D11615<US>
EFFICACY    Vasodilator (coronary), Platelet aggregation inhibitor, Phosphodiesterase inhibitor
COMMENT     Pyrimido-pyrimidine derivative
TARGET      PDE5 [HSA:8654] [KO:K13762]
            PDE4A [HSA:5141] [KO:K13293]
INTERACTION  
DBLINKS     CAS: 58-32-2
            PubChem: 7847368
            ChEBI: 4653
            PDB-CCD: H9F
            LigandBox: D00302
            NIKKAJI: J8.585E
ATOM        36
            1   C8y C    21.7700  -17.7144
            2   C8y C    21.7700  -16.3056
            3   C8y C    20.5532  -18.4130
            4   N5x N    22.9868  -18.4130
            5   C8y C    22.9868  -15.6127
            6   N5x N    20.5532  -15.6127
            7   N1y N    20.5532  -19.8103
            8   N5x N    19.3423  -17.7144
            9   C8y C    24.1919  -17.7144
            10  N1y N    22.9868  -14.2097
            11  N5x N    24.1919  -16.3056
            12  C8y C    19.3423  -16.3056
            13  C1x C    19.3423  -20.5089
            14  C1x C    21.7700  -20.5089
            15  N1c N    25.4087  -18.4073
            16  C1x C    24.2036  -13.5111
            17  C1x C    21.7757  -13.5052
            18  N1c N    18.1313  -15.6127
            19  C1x C    19.3423  -21.9121
            20  C1x C    21.7700  -21.9121
            21  C1b C    25.4087  -19.8103
            22  C1b C    26.6139  -17.7086
            23  C1x C    24.2036  -12.1079
            24  C1x C    21.7757  -12.1079
            25  C1b C    18.1313  -14.2097
            26  C1b C    16.9204  -16.3056
            27  C1x C    20.5532  -22.6048
            28  C1b C    26.6139  -20.5148
            29  C1b C    27.8306  -18.4073
            30  C1x C    22.9925  -11.4152
            31  C1b C    16.9204  -13.5052
            32  C1b C    15.7094  -15.6127
            33  O1a O    27.8306  -19.8103
            34  O1a O    29.0415  -17.7027
            35  O1a O    15.7094  -14.2097
            36  O1a O    14.4985  -16.3056
BOND        39
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1
            26   19  27 1
            27   21  28 1
            28   22  29 1
            29   23  30 1
            30   25  31 1
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   31  35 1
            35   32  36 1
            36    8  12 1
            37    9  11 1
            38   20  27 1
            39   24  30 1
///
ENTRY       D00303                      Drug
NAME        Disopyramide (JP18/USAN/INN);
            Rythmodan P (TN)
FORMULA     C21H29N3O
EXACT_MASS  339.2311
MOL_WEIGHT  339.4745
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06965
            Therapeutic category: 2129
            ATC code: C01BA03
            Chemical structure group: DG00194
            Product (DG00194): D00303<JP> D00637<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 3737-09-5
            PubChem: 7847369
            ChEBI: 4657
            LigandBox: D00303
            NIKKAJI: J3.408H
ATOM        25
            1   C8x C    22.8200  -18.9000
            2   C8x C    22.8200  -20.3000
            3   C8x C    24.0324  -21.0000
            4   N5x N    25.2449  -20.3000
            5   C8y C    25.2449  -18.9000
            6   C8x C    24.0324  -18.2000
            7   C8x C    27.6697  -20.3000
            8   C8y C    27.6697  -18.9000
            9   C1d C    26.4573  -18.2000
            10  C8x C    28.8822  -21.0000
            11  C8x C    30.0946  -20.3000
            12  C8x C    30.0946  -18.9000
            13  C8x C    28.8822  -18.2000
            14  C1b C    26.4573  -16.8000
            15  C1b C    27.6718  -16.0988
            16  C5a C    24.4049  -17.0800
            17  N1a N    24.4049  -15.6800
            18  O5a O    23.2168  -17.7786
            19  N1c N    27.6718  -14.5602
            20  C1c C    28.8679  -13.8695
            21  C1c C    26.4430  -13.8506
            22  C1a C    25.2393  -14.5455
            23  C1a C    26.4432  -12.4601
            24  C1a C    30.0553  -14.5551
            25  C1a C    28.8680  -12.4603
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   16  17 1
            19   16  18 2
            20   15  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   20  24 1
            26   20  25 1
///
ENTRY       D00304                      Drug
NAME        Divalproex sodium (USP);
            Valproate semisodium (INN);
            Depakote (TN)
FORMULA     (C8H15O2. Na)n. (C8H16O2)m
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
REMARK      ATC code: N03AG01
            Chemical structure group: DG00849
            Product (DG00849): D00399<US> D00304<US> D00710<JP/US>
EFFICACY    Anticonvulsant
  DISEASE   Bipolar disorder [DS:H01653]
COMMENT     Fatty acid derivative
            Valproic acid is contraindicated in patients with known urea cycle disorders [DS:H00164 H00185 H00186 H00187 H01028 H01032]
TARGET      ABAT [HSA:18] [KO:K13524]
            SSADH [HSA:7915] [KO:K00139]
            GAD [HSA:2571 2572] [KO:K01580]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 76584-70-8
            PubChem: 7847370
            ChEBI: 4667
            LigandBox: D00304
ATOM        21
            1   C1c C    22.5400  -21.0000
            2   C1b C    22.5400  -19.6000
            3   C1b C    21.2800  -21.7000
            4   C6a C    23.7300  -21.7000
            5   C1b C    21.2800  -18.9000
            6   C1b C    20.0900  -21.0000
            7   O6a O    23.7300  -23.1000
            8   O6a O    24.9200  -21.0000
            9   C1a C    20.0900  -19.6000
            10  C1a C    18.9000  -21.7000
            11  C1c C    33.1100  -21.2100
            12  C1b C    33.1100  -19.8100
            13  C1b C    31.8500  -21.9100
            14  C6a C    34.3000  -21.9100
            15  C1b C    31.8500  -19.1100
            16  C1b C    30.6600  -21.2100
            17  O6a O    34.3000  -23.3100 #-
            18  O6a O    35.4900  -21.2100
            19  C1a C    30.6600  -19.8100
            20  C1a C    29.4700  -21.9100
            21  Z   Na   35.9100  -23.3800 #+
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 2
            17   15  19 1
            18   16  20 1
BRACKET     1    16.6600  -24.1500   16.6600  -18.2700
            1    25.6900  -18.2700   25.6900  -24.1500
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10
  REPEAT    1 
            2    27.8600  -24.3600   27.8600  -18.1300
            2    37.4500  -18.1300   37.4500  -24.3600
            2  n
  ORIGINAL  2   11  12  13  14  15  16  17  18  19  20  21
  REPEAT    2 
///
ENTRY       D00305                      Drug
NAME        Docusate sodium (USP);
            Sodium dioctyl sulfosuccinate (INN);
            Dioctyl sodium sulfosuccinate (JAN);
            Colace (TN)
FORMULA     C20H37O7S. Na
EXACT_MASS  444.2158
MOL_WEIGHT  444.5583
REMARK      Therapeutic category: 1329
            ATC code: A06AA02
            Chemical structure group: DG01771
            Product (DG01771): D00305<JP>
            Product (mixture): D04406<JP>
EFFICACY    Softener, Surfactant
DBLINKS     CAS: 577-11-7
            PubChem: 7847371
            ChEBI: 4674
            LigandBox: D00305
            NIKKAJI: J6.564A
ATOM        29
            1   C1c C    21.4510  -17.1305
            2   C7a C    22.6556  -17.8179
            3   C1b C    20.2399  -17.8179
            4   S4a S    21.4510  -15.7365
            5   O7a O    23.8602  -17.1305
            6   O6a O    22.6556  -19.2118
            7   C7a C    19.0353  -17.1305
            8   O1d O    20.0444  -15.7239
            9   O1d O    22.9269  -15.7177
            10  C1b C    25.0649  -17.8179
            11  O7a O    17.8306  -17.8179
            12  O6a O    19.0353  -15.7365
            13  C1c C    26.2697  -17.1305
            14  C1b C    16.6258  -17.1305
            15  C1b C    27.4744  -17.8179
            16  C1b C    26.2697  -15.7365
            17  C1c C    15.4212  -17.8179
            18  C1b C    28.6790  -17.1305
            19  C1a C    27.4744  -15.0365
            20  C1b C    14.2165  -17.1305
            21  C1b C    15.4212  -19.2118
            22  C1b C    29.8900  -17.8179
            23  C1b C    13.0119  -17.8179
            24  C1a C    14.2165  -19.9120
            25  C1a C    31.0947  -17.1305
            26  C1b C    11.8009  -17.1305
            27  C1a C    10.5962  -17.8179
            28  O1d O    21.4480  -14.3503 #-
            29  Z   Na   21.0700  -12.4600 #+
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27    4  28 1
///
ENTRY       D00306                      Drug
NAME        Dronabinol (USP/INN);
            Tetrahydrocannabinol;
            Marinol (TN)
FORMULA     C21H30O2
EXACT_MASS  314.2246
MOL_WEIGHT  314.4617
SOURCE      Cannabis sativa [TAX:3483]
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      Same as: C06972
            ATC code: A04AD10
            Product: D00306<US>
EFFICACY    Anti-emetic, Cannabinoid receptor agonist
COMMENT     Cannabinol derivative
TARGET      CNR [HSA:1268 1269] [KO:K04277 K04278]
INTERACTION  
DBLINKS     CAS: 1972-08-3
            PubChem: 7847372
            ChEBI: 66964
            PDB-CCD: TCI
            LigandBox: D00306
            NIKKAJI: J882F
ATOM        23
            1   C1y C    18.4115  -16.8533
            2   C8y C    19.5887  -17.5353
            3   C1y C    17.2226  -17.5353
            4   C2x C    18.4172  -15.4895
            5   C8y C    19.5887  -18.9108
            6   C8y C    20.7777  -16.8533
            7   C1z C    17.2226  -18.9108
            8   C1x C    16.0393  -16.8476
            9   C2y C    17.2284  -14.8018
            10  O2x O    18.4115  -19.5926
            11  C8x C    20.7777  -19.5926
            12  C8x C    21.9551  -17.5353
            13  O1a O    20.7777  -15.4838
            14  C1a C    17.2400  -20.5833
            15  C1a C    15.6548  -19.6218
            16  C1x C    16.0393  -15.4838
            17  C1a C    17.2341  -13.4381
            18  C8y C    21.9551  -18.9108
            19  C1b C    23.1382  -19.5926
            20  C1b C    24.3271  -18.9048
            21  C1b C    25.5043  -19.5868
            22  C1b C    26.6933  -18.9048
            23  C1a C    27.8705  -19.5868
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   11  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1
            24    9  16 1
            25   12  18 1
///
ENTRY       D00307                      Drug
NAME        Doxycycline (USP);
            Doxycycline hydrate;
            Monodox (TN);
            Oracea (TN);
            Vibramycin (TN)
FORMULA     C22H24N2O8. H2O
EXACT_MASS  462.1638
MOL_WEIGHT  462.4498
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB22 J01AA02
            Chemical structure group: DG00008
            Product (DG00008): D00307<US> D02129<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Rocky Mountain spotted fever [DS:H00323]
            Typhus fever [DS:H00322]
            Q fever [DS:H00310]
            Rickettsialpox [DS:H02379]
            Lymphogranuloma venereum [DS:H00348]
            Psittacosis [DS:H00350]
            Trachoma [DS:H00349]
            Relapsing fever [DS:H00427]
            Chancroid [DS:H00305]
            Plague [DS:H00297]
            Tularemia [DS:H00312]
            Cholera [DS:H00110]
            Campylobacter fetus infections [DS:H00321]
            Brucellosis [DS:H00325]
            Bartonellosis [DS:H00326]
            Granuloma inguinale [DS:H01415]
            Anthrax [DS:H00328]
            Gonorrhea [DS:H00315]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Listeriosis [DS:H00332]
            Vincent's infection [DS:H01440]
            Actinomycosis [DS:H01325]
            Amebiasis [DS:H00360]
            Severe acne [DS:H01445]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 17086-28-1
            PubChem: 7847373
            ChEBI: 60648
            LigandBox: D00307
            NIKKAJI: J243.853D
ATOM        33
            1   C1y C    21.1216  -16.6614
            2   C1z C    21.1506  -18.0502
            3   C1y C    22.3391  -15.9818
            4   C1y C    19.9277  -15.9523
            5   C2y C    19.8983  -18.7358
            6   C5x C    22.2978  -18.7653
            7   C2y C    23.5269  -16.6969
            8   C1y C    18.7103  -16.6379
            9   C2y C    18.6985  -18.0324
            10  O1a O    19.8924  -20.1364
            11  C2y C    23.5151  -18.0857
            12  O5x O    22.3208  -20.1660
            13  O1a O    24.7564  -16.0173
            14  C1y C    17.5048  -15.9345
            15  C5x C    17.4929  -18.7298
            16  C5a C    24.7149  -18.8068
            17  C8y C    16.2990  -16.6261
            18  C8y C    16.2931  -18.0265
            19  O5x O    17.4929  -20.1245
            20  N1a N    25.9383  -18.1212
            21  O5a O    24.7439  -20.2073
            22  C8x C    15.0755  -15.9286
            23  C8y C    15.0815  -18.7240
            24  C8x C    13.8699  -16.6319
            25  C8x C    13.8699  -18.0324
            26  O1a O    15.0815  -20.1245
            27  C1a C    17.5101  -14.1705
            28  N1c N    22.3622  -13.7280
            29  C1a C    23.5981  -13.0412
            30  C1a C    21.1494  -13.0011
            31  O1a O    19.9173  -14.1846
            32  O1a O    21.0956  -19.4620
            33  O0  O    29.6802  -17.2901
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1
///
ENTRY       D00308                      Drug
NAME        Droperidol (JP18/USP/INN);
            Droleptan (TN);
            Inapsine (TN)
FORMULA     C22H22FN3O2
EXACT_MASS  379.1696
MOL_WEIGHT  379.4274
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      Therapeutic category: 1119
            ATC code: N05AD08
            Product: D00308<JP/US>
EFFICACY    Anesthetic (intravenous), Anti-emetic, Antipsychotic
COMMENT     Butyrophenone derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 548-73-2
            PubChem: 7847374
            ChEBI: 4717
            PDB-CCD: USS
            LigandBox: D00308
            NIKKAJI: J26.622A
ATOM        28
            1   N4y N    34.7898  -14.1599
            2   C8y C    36.1337  -14.5455
            3   C2y C    33.5782  -14.8648
            4   C8y C    34.7636  -12.7484
            5   C8y C    36.9382  -13.4028
            6   C8x C    36.7369  -15.8127
            7   C1x C    33.5782  -16.2626
            8   C2x C    32.3726  -14.1599
            9   N4x N    36.0849  -12.2909
            10  O5x O    33.6158  -11.9504
            11  C8x C    38.3329  -13.5172
            12  C8x C    38.1331  -15.9387
            13  C1x C    32.3726  -16.9615
            14  C1x C    31.1553  -14.8648
            15  C8x C    38.9302  -14.7851
            16  N1y N    31.1612  -16.2626
            17  C1b C    29.9498  -16.9615
            18  C1b C    28.7325  -16.2626
            19  C1b C    27.5210  -16.9615
            20  C5a C    26.3037  -16.2626
            21  C8y C    25.0923  -16.9615
            22  O5a O    26.3037  -14.8648
            23  C8x C    23.8807  -16.2626
            24  C8x C    25.0923  -18.3593
            25  C8x C    22.6693  -16.9615
            26  C8x C    23.8866  -19.0642
            27  C8y C    22.6752  -18.3652
            28  X   F    21.4636  -19.0699
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28    5   9 1
            29   12  15 1
            30   14  16 1
            31   26  27 1
///
ENTRY       D00309                      Drug
NAME        Metoprine (USAN)
FORMULA     C11H10Cl2N4
EXACT_MASS  268.0283
MOL_WEIGHT  269.1299
EFFICACY    Antineoplastic
DBLINKS     CAS: 7761-45-7
            PubChem: 7847375
            PDB-CCD: C2M
            LigandBox: D00309
            NIKKAJI: J9.654G
ATOM        17
            1   C8y C    24.8034  -17.2230
            2   C8y C    23.5827  -16.5385
            3   C8y C    23.5656  -15.1383
            4   N5x N    24.7692  -14.4227
            5   C8y C    26.0598  -15.1072
            6   N5x N    26.0069  -16.5073
            7   N1a N    27.1933  -14.3915
            8   C1a C    24.7505  -18.6231
            9   N1a N    22.3449  -14.4539
            10  C8y C    22.3792  -17.2541
            11  C8x C    22.4196  -18.6543
            12  C8x C    21.1461  -19.3699
            13  C8y C    19.9254  -18.6855
            14  C8y C    19.9549  -17.2853
            15  C8x C    21.1586  -16.5697
            16  X   Cl   18.7343  -16.6009
            17  X   Cl   18.7219  -19.4011
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   14  16 1
            18   13  17 1
///
ENTRY       D00310                      Drug
NAME        Enoxacin (USAN/INN);
            Penetrex (TN)
FORMULA     C15H17FN4O3
EXACT_MASS  320.1285
MOL_WEIGHT  320.3189
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Same as: C06979
            ATC code: J01MA04
            Chemical structure group: DG00619
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 74011-58-8
            PubChem: 7847376
            ChEBI: 157175
            LigandBox: D00310
            NIKKAJI: J20.568K
ATOM        23
            1   C8y C    22.3469  -17.3424
            2   C8y C    22.3528  -15.9491
            3   N4y N    23.5535  -18.0535
            4   N5x N    21.1462  -18.0535
            5   C8y C    23.5652  -15.2613
            6   C8x C    21.1462  -15.2496
            7   C8x C    24.7660  -17.3598
            8   C1b C    23.5418  -19.4523
            9   C8y C    19.9337  -17.3481
            10  C8y C    24.7718  -15.9608
            11  O5x O    23.5768  -13.8566
            12  C8y C    19.9279  -15.9434
            13  C1a C    22.3236  -20.1461
            14  N1y N    18.7154  -18.0476
            15  C6a C    25.9958  -15.2730
            16  X   F    18.7154  -15.2496
            17  C1x C    18.7154  -19.4523
            18  C1x C    17.5030  -17.3424
            19  O6a O    27.2024  -15.9784
            20  O6a O    26.0017  -13.8682
            21  C1x C    17.5030  -20.1461
            22  C1x C    16.2907  -18.0476
            23  N1x N    16.2907  -19.4523
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1
///
ENTRY       D00311                      Drug
NAME        Estazolam (JP18/USP/INN);
            ProSom (TN)
FORMULA     C16H11ClN4
EXACT_MASS  294.0672
MOL_WEIGHT  294.7383
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C06981
            Therapeutic category: 1124
            ATC code: N05CD04
            Product: D00311<JP/US>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 29975-16-4
            PubChem: 7847377
            ChEBI: 4858
            LigandBox: D00311
            NIKKAJI: J9.280K
ATOM        21
            1   C2y C    14.0634  -14.3594
            2   C8y C    13.2213  -13.2498
            3   C8y C    13.5565  -11.8930
            4   N4y N    14.8175  -11.3149
            5   N2x N    15.4692  -14.3846
            6   C8y C    16.0711  -11.9372
            7   C1x C    16.3576  -13.3059
            8   C8x C    12.5494  -10.9246
            9   C8x C    11.2074  -11.3127
            10  C8y C    10.8722  -12.6695
            11  C8x C    11.8793  -13.6376
            12  X   Cl    9.5074  -13.0639
            13  C8y C    13.4289  -15.6091
            14  C8x C    12.0273  -15.6091
            15  C8x C    11.3273  -16.8216
            16  C8x C    12.0273  -18.0340
            17  C8x C    13.4289  -18.0340
            18  C8x C    14.1289  -16.8216
            19  N5x N    17.0504  -10.9373
            20  N5x N    16.4020   -9.5570
            21  C8x C    14.8175   -9.9149
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    6  19 2
            22   19  20 1
            23    4  21 1
            24   21  20 2
///
ENTRY       D00312                      Drug
NAME        Estrone sodium sulfate;
            Sodium estrone sulfate
FORMULA     C18H21O5S. Na
EXACT_MASS  372.1007
MOL_WEIGHT  372.4111
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA07 G03CC04
            Chemical structure group: DG00464
            Product (mixture): D04070<JP/US>
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     Component of Estrogens, conjugated [DR:D04070]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 438-67-5
            PubChem: 7847378
            ChEBI: 8389
            LigandBox: D00312
            NIKKAJI: J5.740A
ATOM        25
            1   C8x C    22.4000  -28.3500
            2   C8y C    22.4000  -29.7500
            3   C8x C    23.5900  -30.4500
            4   C8y C    24.8500  -29.7500
            5   C8y C    24.8500  -28.3500
            6   C8x C    23.5900  -27.6500
            7   C1x C    26.0400  -30.4500
            8   C1x C    27.2300  -29.7500
            9   C1y C    27.2300  -28.3500
            10  C1y C    26.0400  -27.6500
            11  C1y C    28.4900  -27.6500
            12  C1z C    28.4900  -26.2500
            13  C1x C    27.2300  -25.5500
            14  C1x C    26.0400  -26.2500
            15  O2a O    21.2100  -30.4500
            16  S4a S    20.0200  -29.7500
            17  O1d O    18.7600  -29.0500 #-
            18  O1d O    20.7200  -28.5600
            19  O1d O    19.3200  -30.9400
            20  C1a C    28.4900  -24.8500
            21  C1x C    30.9149  -27.6500
            22  C1x C    30.9149  -26.2500
            23  C5x C    29.7024  -25.5500
            24  O5x O    29.7024  -24.1502
            25  Z   Na   16.8700  -29.0500 #+
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2
            21   16  19 2
            22   12  20 1 #Up
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   23  24 2
///
ENTRY       D00313                      Drug
NAME        Ethacrynic acid (USP);
            Etacrynic acid (JP18/INN)
FORMULA     C13H12Cl2O4
EXACT_MASS  302.0113
MOL_WEIGHT  303.138
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
REMARK      ATC code: C03CC01
            Chemical structure group: DG00274
            Product (DG00274): D00313<US> D04079<US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
  DISEASE   Nephrotic syndrome [DS:H01657]
COMMENT     Loop diuretic
            Aryloxyacetic acid derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 58-54-8
            PubChem: 7847379
            ChEBI: 4876
            PDB-CCD: EAA
            LigandBox: D00313
            NIKKAJI: J4.399K
ATOM        19
            1   C8y C    23.0457  -16.2816
            2   C8y C    21.8340  -15.5825
            3   C5a C    24.2632  -15.5825
            4   C8x C    23.0457  -17.6796
            5   C8y C    20.6166  -16.2816
            6   X   Cl   21.8399  -14.1845
            7   C2c C    25.4747  -16.2816
            8   O5a O    24.2632  -14.1845
            9   C8x C    21.8340  -18.3844
            10  C8y C    20.6166  -17.6796
            11  X   Cl   19.4050  -15.5825
            12  C1b C    26.6805  -15.5885
            13  C2a C    25.4747  -17.6853
            14  O2a O    19.4050  -18.3844
            15  C1a C    27.8921  -16.2875
            16  C1b C    18.1935  -17.6853
            17  C6a C    16.9877  -18.3903
            18  O6a O    15.7702  -17.6853
            19  O6a O    16.9877  -19.7883
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    9  10 1
///
ENTRY       D00314                      Drug
NAME        Etidronate disodium (JP18/USP);
            Didronel (TN)
FORMULA     C2H6O7P2. 2Na
EXACT_MASS  249.9384
MOL_WEIGHT  249.9919
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            ATC code: M05BA01
            Chemical structure group: DG00780
            Product (DG00780): D00314<JP>
EFFICACY    Antiresorptive, Osteoporosis agent
  DISEASE   Paget's disease of bone [DS:H00437]
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 7414-83-7
            PubChem: 7847380
            ChEBI: 4906
            LigandBox: D00314
            NIKKAJI: J31.845K
ATOM        13
            1   C1d C    31.3375  -15.6357
            2   P1b P    30.0326  -15.6297
            3   P1b P    32.6071  -15.6357
            4   C1a C    31.3374  -17.0721
            5   O1a O    31.3897  -14.1230
            6   O1c O    30.0326  -17.1309
            7   O1c O    28.5670  -15.5774 #-
            8   O1c O    30.0326  -14.1289
            9   O1c O    32.5953  -17.1309
            10  O1c O    34.0315  -15.6010 #-
            11  O1c O    32.6071  -14.1289
            12  Z   Na   35.3500  -15.5400 #+
            13  Z   Na   26.3900  -15.6100 #+
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    3  11 2
///
ENTRY       D00315                      Drug
NAME        Etodolac (JP18/USP/INN);
            Lodine (TN)
FORMULA     C17H21NO3
EXACT_MASS  287.1521
MOL_WEIGHT  287.3535
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
              DG01922  Selective COX2 inhibitor
REMARK      Same as: C06991
            Therapeutic category: 1149
            ATC code: M01AB08
            Product: D00315<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Acetic acid derivative
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 41340-25-4
            PubChem: 7847381
            ChEBI: 4909
            LigandBox: D00315
            NIKKAJI: J16.541G
ATOM        21
            1   C8y C    32.4100  -11.0600
            2   C1x C    32.4100  -12.4600
            3   C1x C    33.6224  -13.1600
            4   O2x O    34.8349  -12.4600
            5   C1z C    34.8349  -11.0600
            6   C8y C    33.6224  -10.3600
            7   C1b C    36.0724  -10.3600
            8   C6a C    37.2849  -11.0600
            9   O6a O    38.4973  -10.3600
            10  N4x N    33.3314   -8.9906
            11  C8y C    31.9390   -8.8442
            12  C8y C    31.3696  -10.1232
            13  C8y C    31.1161   -7.7116
            14  C8x C    29.7238   -7.8580
            15  C8x C    29.1544   -9.1369
            16  C8x C    29.9773  -10.2696
            17  C1b C    34.8349   -9.6600
            18  C1a C    36.0660   -8.9490
            19  O6a O    37.2849  -12.4598
            20  C1b C    31.6949   -6.4104
            21  C1a C    33.0987   -6.2621
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 2
            13    1  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19    5  17 1
            20   17  18 1
            21    8  19 2
            22   13  20 1
            23   20  21 1
///
ENTRY       D00316                      Drug
NAME        Etretinate (JAN/USAN/INN);
            Tegison (TN)
FORMULA     C23H30O3
EXACT_MASS  354.2195
MOL_WEIGHT  354.4825
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Therapeutic category: 3119
            ATC code: D05BB01
            Product: D00316<JP>
EFFICACY    Antipsoriatic, Retinoic acid receptor agonist
COMMENT     Vitamin A derivative
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
            NR2B (RXR) [HSA:6256 6257 6258] [KO:K08524 K08525 K08526]
INTERACTION  
DBLINKS     CAS: 54350-48-0
            PubChem: 7847382
            ChEBI: 4913
            LigandBox: D00316
            NIKKAJI: J2.786C
ATOM        26
            1   C8y C    19.3200  -21.8400
            2   C8y C    18.1300  -21.1400
            3   C8y C    19.3200  -23.2400
            4   C2b C    20.5100  -21.1400
            5   C8y C    16.8700  -21.8400
            6   C1a C    18.1300  -19.7400
            7   C8x C    18.1300  -23.9400
            8   C1a C    20.5100  -23.9400
            9   C2b C    21.7700  -21.8400
            10  C8y C    16.8700  -23.2400
            11  C2c C    22.9600  -21.1400
            12  O2a O    15.6800  -23.9400
            13  C2b C    24.1500  -21.8400
            14  C1a C    22.9600  -19.7400
            15  C1a C    14.4900  -23.2400
            16  C2b C    25.4100  -21.1400
            17  C2b C    26.6000  -21.8400
            18  C2c C    27.7900  -21.1400
            19  C2b C    29.0500  -21.8400
            20  C1a C    27.7900  -19.7400
            21  C7a C    30.2400  -21.1400
            22  O7a O    31.4300  -21.8400
            23  O6a O    30.2400  -19.7400
            24  C1b C    32.6900  -21.1400
            25  C1a C    33.8800  -21.8400
            26  C1a C    15.6634  -21.1300
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25    7  10 1
            26    5  26 1
///
ENTRY       D00317                      Drug
NAME        Famciclovir (JAN/USP/INN);
            Famvir (TN)
  ABBR      FCV
FORMULA     C14H19N5O4
EXACT_MASS  321.1437
MOL_WEIGHT  321.3318
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      Therapeutic category: 6250
            ATC code: J05AB09 S01AD07
            Product: D00317<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Herpes labialis, Genital herpes [DS:H00365]
            Herpes zoster [DS:H00366]
COMMENT     Active form of prodrug: Penciclovir [DR:D05407]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 104227-87-4
            PubChem: 7847383
            ChEBI: 4974
            LigandBox: D00317
            NIKKAJI: J435.369B
ATOM        23
            1   C8y C    21.2800  -21.7700
            2   C8y C    21.2800  -20.3700
            3   N4y N    19.8800  -22.1900
            4   N5x N    22.4700  -22.5400
            5   N5x N    19.9500  -19.9500
            6   C8x C    22.4700  -19.7400
            7   C8x C    19.1100  -21.0700
            8   C8y C    23.7300  -21.8400
            9   N5x N    23.7300  -20.4400
            10  N1a N    24.8500  -22.6100
            11  C1b C    19.8800  -23.5900
            12  C1b C    18.6900  -24.2900
            13  C1c C    17.5000  -23.5900
            14  C1b C    16.3100  -24.2900
            15  C1b C    17.5000  -22.1900
            16  O7a O    16.3100  -21.4900
            17  O7a O    15.1200  -23.5900
            18  C7a C    13.8600  -24.2900
            19  C1a C    12.7400  -23.5900
            20  O6a O    13.8600  -25.6900
            21  C7a C    16.3214  -20.0900
            22  O6a O    17.5308  -19.4048
            23  C1a C    15.1062  -19.3752
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     8  10 1
            10    5   7 2
            11    8   9 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   16  21 1
            23   21  22 2
            24   21  23 1
///
ENTRY       D00318                      Drug
NAME        Famotidine (JP18/USP/INN);
            Fluxid (TN);
            Pepcid (TN)
FORMULA     C8H15N7O2S3
EXACT_MASS  337.0449
MOL_WEIGHT  337.4454
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
            Transporter substrate
             DG02854  SLC22A2 substrate
             DG02860  SLC22A8 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
             DG02881  SLC22A3 inhibitor
REMARK      Therapeutic category: 2325
            ATC code: A02BA03
            Product: D00318<JP/US>
            Product (mixture): D11575<US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
  DISEASE   Duodenal ulcer [DS:H01634]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
TARGET      HRH2 [HSA:3274] [KO:K04150]
METABOLISM  Transporter: SLC22A2 [HSA:6582], SLC22A8 [HSA:9376]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
            Transporter inhibition: SLC22A2 [HSA:6582], SLC22A3 [HSA:6581]
DBLINKS     CAS: 76824-35-6
            PubChem: 7847384
            ChEBI: 4975
            LigandBox: D00318
            NIKKAJI: J22.992J
ATOM        20
            1   C1b C    21.2100  -23.8000
            2   S2a S    22.4700  -23.1000
            3   C1b C    23.6600  -23.8000
            4   C1b C    24.8500  -23.1000
            5   C2c C    26.1100  -23.8000
            6   N2b N    27.3000  -23.1000
            7   C8y C    20.0200  -23.1000
            8   N5x N    20.0200  -21.7000
            9   C8y C    18.6900  -21.2800
            10  S2x S    17.8500  -22.4000
            11  C8x C    18.6900  -23.5200
            12  N2b N    18.2620  -19.9470
            13  C2c C    16.9019  -19.6530
            14  N1a N    15.9389  -20.7155
            15  N1a N    16.4756  -18.3267
            16  N1a N    26.1272  -25.1999
            17  S4a S    28.5181  -23.7901
            18  O3c O    29.6995  -23.0950
            19  O3c O    28.4598  -25.1994
            20  N1a N    29.7021  -24.5005
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    7  11 2
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   13  15 1
            16    5  16 1
            17    6  17 1
            18   17  18 2
            19   17  19 2
            20   17  20 1
///
ENTRY       D00319                      Drug
NAME        Felodipine (JP18/USP/INN);
            Plendil (TN)
FORMULA     C18H19Cl2NO4
EXACT_MASS  383.0691
MOL_WEIGHT  384.2538
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C08CA02
            Product: D00319<JP/US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 72509-76-3
            PubChem: 7847385
            ChEBI: 585948
            LigandBox: D00319
            NIKKAJI: J11.263A
ATOM        25
            1   C1y C    23.3929  -16.6407
            2   C8y C    23.3752  -18.9159
            3   C2y C    22.2113  -15.9623
            4   C2y C    24.5742  -15.9682
            5   C8y C    22.1879  -19.5944
            6   C8x C    24.5567  -19.6061
            7   C2y C    22.2173  -14.5937
            8   C7a C    21.0240  -16.6350
            9   C2y C    24.5801  -14.6054
            10  C7a C    25.7498  -16.6524
            11  C8y C    22.1879  -20.9630
            12  X   Cl   21.0066  -18.9101
            13  C8x C    24.5508  -20.9630
            14  N1x N    23.3986  -13.9152
            15  C1a C    21.0357  -13.9095
            16  O7a O    19.8485  -15.9565
            17  O6a O    21.0240  -18.0093
            18  C1a C    25.7615  -13.9212
            19  O7a O    26.9371  -15.9799
            20  O6a O    25.7440  -18.0210
            21  C8x C    23.3635  -21.6473
            22  X   Cl   21.0006  -21.6473
            23  C1b C    18.6671  -16.6350
            24  C1a C    28.1186  -16.6641
            25  C1a C    17.4856  -15.9506
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 2
            21   11  22 1
            22   16  23 1
            23   19  24 1
            24   23  25 1
            25    9  14 1
            26   13  21 1
///
ENTRY       D00320                      Drug
NAME        Fentanyl (JAN/USP/INN);
            Duragesic (TN);
            Subsys (TN)
FORMULA     C22H28N2O
EXACT_MASS  336.2202
MOL_WEIGHT  336.4705
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 8219
            ATC code: N01AH01 N02AB03
            Chemical structure group: DG00791
            Product (DG00791): D00320<JP/US> D01399<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     synthetic-opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 437-38-7
            PubChem: 7847386
            ChEBI: 119915
            PDB-CCD: 7V7
            LigandBox: D00320
            NIKKAJI: J5.736C
ATOM        25
            1   N1c N    28.2800  -14.2100
            2   C1y C    29.5400  -14.9100
            3   C8y C    27.0900  -14.9100
            4   C5a C    28.2800  -12.8100
            5   C1x C    29.5400  -16.3100
            6   C1x C    30.7300  -14.2100
            7   C8x C    25.9000  -14.2100
            8   C8x C    27.0900  -16.3100
            9   C1b C    29.5400  -12.1100
            10  O5a O    27.0900  -12.1100
            11  C1x C    30.7300  -17.0100
            12  C1x C    31.9200  -14.9100
            13  C8x C    24.6400  -14.9100
            14  C8x C    25.8300  -17.0100
            15  C1a C    30.7300  -12.8100
            16  N1y N    31.9200  -16.3100
            17  C8x C    24.6400  -16.2400
            18  C1b C    33.1800  -17.0100
            19  C1b C    34.3700  -16.3100
            20  C8y C    35.5600  -17.0100
            21  C8x C    35.5600  -18.4100
            22  C8x C    36.8200  -16.3100
            23  C8x C    36.8200  -19.1100
            24  C8x C    38.0100  -17.0100
            25  C8x C    38.0100  -18.4100
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   12  16 1
            26   14  17 1
            27   24  25 2
///
ENTRY       D00321                      Drug
NAME        Finasteride (JAN/USP/INN);
            Propecia (TN);
            Proscar (TN)
FORMULA     C23H36N2O2
EXACT_MASS  372.2777
MOL_WEIGHT  372.5441
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2499
            ATC code: D11AX10 G04CB01
            Product: D00321<JP/US>
EFFICACY    Antiandrogen, 5alpha-Reductase inhibitor
TARGET      SRD5A2 [HSA:6716] [KO:K12344]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 98319-26-7
            PubChem: 7847387
            ChEBI: 5062
            PDB-CCD: FIT
            LigandBox: D00321
            NIKKAJI: J367.472J
ATOM        27
            1   C1y C    25.2062  -19.0694
            2   C1y C    24.0333  -19.7462
            3   C1z C    25.2236  -17.7159
            4   C1x C    27.5515  -19.0985
            5   C1y C    22.8607  -19.0518
            6   C1x C    24.0333  -21.1054
            7   C1y C    26.4022  -17.0506
            8   C1x C    24.0567  -17.0274
            9   C1a C    25.2469  -16.2980
            10  C1x C    27.5689  -17.7450
            11  C1z C    21.6763  -19.7345
            12  C1x C    22.8723  -17.6983
            13  C1x C    22.8490  -21.7765
            14  C5a C    26.3963  -15.6563
            15  C1y C    21.6706  -21.0938
            16  C2x C    20.4979  -19.0518
            17  C1a C    21.6822  -18.3576
            18  N1b N    25.2293  -14.9621
            19  O5a O    27.5865  -14.9912
            20  N1x N    20.4979  -21.7705
            21  C2x C    19.3252  -19.7345
            22  C1d C    24.0567  -14.1919
            23  C5x C    19.3252  -21.0938
            24  C1a C    22.9600  -13.5035
            25  C1a C    23.2924  -15.2304
            26  C1a C    24.8094  -13.0893
            27  O5x O    18.1409  -21.7705
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1
///
ENTRY       D00322                      Drug
NAME        Fluconazole (JP18/USP/INN);
            Diflucan (TN)
FORMULA     C13H12F2N6O
EXACT_MASS  306.1041
MOL_WEIGHT  306.2708
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C07002
            Therapeutic category: 6290
            ATC code: D01AC15 J02AC01
            Chemical structure group: DG00371
            Product (DG00371): D00322<JP/US> D01429<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Candidiasis [DS:H00363]
            Cryptococcal meningitis [DS:H00364]
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
DBLINKS     CAS: 86386-73-4
            PubChem: 7847388
            ChEBI: 46081
            PDB-CCD: TPF
            LigandBox: D00322
            NIKKAJI: J23.677B
ATOM        22
            1   C8y C    22.8550  -18.0489
            2   C1d C    22.8550  -20.3687
            3   C8y C    24.0266  -17.3670
            4   C8x C    21.6718  -17.3670
            5   C1b C    21.6777  -21.0508
            6   C1b C    24.0325  -21.0508
            7   O1a O    22.8550  -21.7269
            8   C8x C    24.0266  -16.0088
            9   X   F    25.2099  -18.0489
            10  C8x C    21.6718  -16.0088
            11  N4y N    20.4945  -20.3687
            12  N4y N    25.2158  -20.3630
            13  C8y C    22.8550  -15.3269
            14  C8x C    20.3604  -19.0164
            15  N5x N    19.2646  -20.9225
            16  C8x C    25.3439  -19.0224
            17  N5x N    26.4457  -20.9225
            18  X   F    22.8550  -13.9630
            19  N5x N    19.0315  -18.7367
            20  C8x C    18.3494  -19.9199
            21  N5x N    26.6730  -18.7309
            22  C8x C    27.3607  -19.9142
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 2
            22   10  13 1
            23   19  20 1
            24   21  22 1
///
ENTRY       D00323                      Drug
NAME        Flucytosine (JP18/USP/INN);
            Ancobon (TN)
  ABBR      5FC
FORMULA     C4H4FN3O
EXACT_MASS  129.0338
MOL_WEIGHT  129.0925
REMARK      Therapeutic category: 6290
            ATC code: D01AE21 J02AX01
            Product: D00323<JP/US>
EFFICACY    Antifungal, Nucleic acid biosynthesis inhibitor
  DISEASE   Candidiasis [DS:H00363]
            Cryptococcosis [DS:H00364]
COMMENT     Fluoropymidine derivative
            Flucytosine is converted into Fluorouracil [DR:D00584] by susceptible fungal cells.
TARGET      TYMS [KO:K00560]
INTERACTION  
DBLINKS     CAS: 2022-85-7
            PubChem: 7847389
            ChEBI: 5100
            PDB-CCD: 1LD
            LigandBox: D00323
            NIKKAJI: J3.695A
ATOM        9
            1   C8y C    22.2270  -17.0929
            2   C8y C    23.4436  -16.4001
            3   N5x N    22.2270  -18.4957
            4   N1a N    21.0104  -16.3943
            5   C8x C    24.6486  -17.0929
            6   X   F    23.4436  -14.9972
            7   C8y C    23.4436  -19.1943
            8   N4x N    24.6486  -18.4957
            9   O5x O    23.4436  -20.5971
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       D00324                      Drug
NAME        Flunisolide (JAN/USP);
            Aerospan (TN);
            Nasalide (TN)
FORMULA     (C24H31FO6)2. H2O
EXACT_MASS  886.4315
MOL_WEIGHT  887.0108
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R01AD04 R03BA03
            Chemical structure group: DG01040
            Product (DG01040): D00324<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 77326-96-6
            PubChem: 7847390
            LigandBox: D00324
            NIKKAJI: J2.211.676B
ATOM        63
            1   O0  O    35.9800  -28.5600
            2   C2x C    19.6000  -29.2600
            3   C5x C    19.6000  -30.5900
            4   C2x C    20.7900  -31.2900
            5   C2y C    21.9800  -30.5900
            6   C1z C    21.9800  -29.2600
            7   C2x C    20.7900  -28.5600
            8   C1y C    23.1700  -31.2900
            9   C1x C    24.3600  -30.5900
            10  C1y C    24.3600  -29.2600
            11  C1y C    23.1700  -28.5600
            12  C1y C    25.4800  -28.5600
            13  C1z C    25.4800  -27.2300
            14  C1x C    24.3600  -26.5300
            15  C1y C    23.1700  -27.2300
            16  C1x C    27.8600  -28.5600
            17  C1y C    27.8600  -27.2300
            18  C1z C    26.6700  -26.5300
            19  O5x O    18.4800  -31.2900
            20  C1a C    21.9800  -27.8600
            21  O1a O    21.9800  -26.5300
            22  C1a C    25.4800  -25.8300
            23  C5a C    26.6700  -24.9200
            24  O2x O    28.0700  -25.6200
            25  O5a O    27.8600  -24.2200
            26  C1b C    25.4800  -24.2200
            27  O1a O    24.3600  -24.9200
            28  O2x O    29.2600  -27.2300
            29  C1z C    29.4700  -25.6200
            30  C1a C    30.8700  -25.6200
            31  C1a C    29.4700  -24.2200
            32  X   F    23.1700  -32.6900
            33  C2x C    19.6000  -29.2600
            34  C5x C    19.6000  -30.5900
            35  C2x C    20.7900  -31.2900
            36  C2y C    21.9800  -30.5900
            37  C1z C    21.9800  -29.2600
            38  C2x C    20.7900  -28.5600
            39  C1y C    23.1700  -28.5600
            40  C1y C    24.3600  -29.2600
            41  C1x C    24.3600  -30.5900
            42  C1y C    23.1700  -31.2900
            43  X   F    23.1700  -32.6900
            44  C1y C    25.4800  -28.5600
            45  C1z C    25.4800  -27.2300
            46  C1x C    24.3600  -26.5300
            47  C1y C    23.1700  -27.2300
            48  O1a O    21.9800  -26.5300
            49  C1z C    26.6700  -26.5300
            50  C1y C    27.8600  -27.2300
            51  C1x C    27.8600  -28.5600
            52  O2x O    29.2600  -27.2300
            53  C1z C    29.4700  -25.6200
            54  O2x O    28.0700  -25.6200
            55  C1a C    30.8700  -25.6200
            56  C1a C    29.4700  -24.2200
            57  C5a C    26.6700  -24.9200
            58  O5a O    27.8600  -24.2200
            59  C1b C    25.4800  -24.2200
            60  O1a O    24.3600  -24.9200
            61  C1a C    25.4800  -25.8300
            62  C1a C    21.9800  -27.8600
            63  O5x O    18.4800  -31.2900
BOND        70
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    3  19 2
            22    6  20 1 #Up
            23   15  21 1 #Up
            24   13  22 1 #Up
            25   18  23 1 #Up
            26   18  24 1 #Down
            27   23  25 2
            28   23  26 1
            29   26  27 1
            30   17  28 1 #Down
            31   24  29 1
            32   29  28 1
            33   29  30 1
            34   29  31 1
            35    8  32 1 #Down
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 1
            41   33  38 2
            42   36  42 1
            43   42  41 1
            44   41  40 1
            45   40  39 1
            46   37  39 1
            47   40  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   39  47 1
            52   44  51 1
            53   51  50 1
            54   50  49 1
            55   45  49 1
            56   34  63 2
            57   37  62 1 #Up
            58   47  48 1 #Up
            59   45  61 1 #Up
            60   49  57 1 #Up
            61   49  54 1 #Down
            62   57  58 2
            63   57  59 1
            64   59  60 1
            65   50  52 1 #Down
            66   54  53 1
            67   53  52 1
            68   53  55 1
            69   53  56 1
            70   42  43 1 #Down
BRACKET     1    17.2200  -33.6700   17.2200  -23.0300
            1    32.8300  -23.0300   32.8300  -33.6700
            1  2
  ORIGINAL  1    2   3   4   5   6   7  11  10   9   8  35  12  13  14  15  23
            1   18  17  16  31  32  27  33  34  26  28  29  30  25  24  22  21
            1   20  19
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69
///
ENTRY       D00325                      Drug
NAME        Fluocinonide (JP18/USP/INN);
            Lidex (TN);
            Vanos (TN)
FORMULA     C26H32F2O7
EXACT_MASS  494.2116
MOL_WEIGHT  494.5249
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C07007
            Therapeutic category: 2646
            ATC code: C05AA11 D07AC08
            Product: D00325<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 356-12-7
            PubChem: 7847391
            ChEBI: 5109
            LigandBox: D00325
            NIKKAJI: J2.036B
ATOM        35
            1   C2x C    18.6900  -28.5600
            2   C5x C    18.6900  -29.8900
            3   C2x C    19.8800  -30.5900
            4   C2y C    21.0700  -29.8900
            5   C1z C    21.0700  -28.5600
            6   C2x C    19.8800  -27.8600
            7   C1y C    22.2600  -30.5900
            8   C1x C    23.4500  -29.8900
            9   C1y C    23.4500  -28.5600
            10  C1z C    22.2600  -27.8600
            11  C1y C    24.5700  -27.8600
            12  C1z C    24.5700  -26.5300
            13  C1x C    23.4500  -25.8300
            14  C1y C    22.2600  -26.5300
            15  C1x C    26.9500  -27.8600
            16  C1y C    26.9500  -26.5300
            17  C1z C    25.7600  -25.8300
            18  O5x O    17.5700  -30.5900
            19  C1a C    21.0700  -27.1600
            20  X   F    22.2600  -29.1900
            21  O1a O    21.0700  -25.8300
            22  C1a C    24.5700  -25.1300
            23  C5a C    25.7600  -24.2200
            24  O2x O    27.1600  -24.9200
            25  O5a O    26.9500  -23.5200
            26  C1b C    24.5700  -23.5200
            27  O7a O    23.4500  -24.2200
            28  O2x O    28.3500  -26.5300
            29  C1z C    28.5600  -24.9200
            30  C1a C    29.9600  -24.9200
            31  C1a C    28.5600  -23.5200
            32  X   F    22.2600  -31.9900
            33  C7a C    22.2138  -23.5629
            34  C1a C    20.9972  -24.3229
            35  O6a O    22.1654  -22.1902
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
            36    7  32 1 #Down
            37   27  33 1
            38   33  34 1
            39   33  35 2
///
ENTRY       D00326                      Drug
NAME        Fluoxetine (USAN/INN);
            Fluoxetine (TN)
FORMULA     C17H18F3NO
EXACT_MASS  309.134
MOL_WEIGHT  309.3261
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: N06AB03
            Chemical structure group: DG00942
            Product (DG00942): D00823<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 54910-89-3
            PubChem: 7847392
            ChEBI: 5118
            LigandBox: D00326
            NIKKAJI: J244.937D
ATOM        22
            1   C1c C    19.5445  -17.2645
            2   C8y C    19.5445  -18.6727
            3   O2a O    20.7718  -16.5573
            4   C1b C    18.3175  -16.5573
            5   C8x C    18.3117  -19.3799
            6   C8x C    20.7658  -19.3799
            7   C8y C    21.9931  -17.2645
            8   C1b C    17.1021  -17.2585
            9   C8x C    18.3117  -20.7938
            10  C8x C    20.7658  -20.7938
            11  C8x C    21.9931  -18.6727
            12  C8x C    23.2144  -16.5573
            13  N1b N    15.8748  -16.5515
            14  C8x C    19.5445  -21.5010
            15  C8x C    23.2085  -19.3799
            16  C8x C    24.4357  -17.2645
            17  C1a C    14.6535  -17.2585
            18  C8y C    24.4357  -18.6786
            19  C1d C    25.6568  -19.3856
            20  X   F    26.9717  -20.0226
            21  X   F    26.2471  -18.3863
            22  X   F    24.9673  -20.5193
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22   10  14 2
            23   16  18 1
///
ENTRY       D00327                      Drug
NAME        Fluoxymesterone (JAN/USP/INN);
            Androxy (TN);
            Halotestin (TN)
FORMULA     C20H29FO3
EXACT_MASS  336.2101
MOL_WEIGHT  336.4409
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      ATC code: G03BA01
            Product: D00327<US>
EFFICACY    Antineoplastic, Replenisher (androgen), Androgen receptor agonist
  DISEASE   Primary hypogonadism (males) [DS:H02027]
            Hypogonadotropic hypogonadism [DS:H00255]
            Mammary cancer [DS:H00031]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 76-43-7
            PubChem: 7847393
            ChEBI: 5120
            LigandBox: D00327
            NIKKAJI: J1.474E
ATOM        24
            1   C1z C    25.3393  -14.6650
            2   C1y C    26.5073  -15.3440
            3   C1z C    24.1655  -15.3324
            4   C1y C    25.3508  -13.3071
            5   X   F    25.3852  -16.0920
            6   C1y C    27.6754  -14.6821
            7   C1x C    26.5073  -16.7019
            8   C2y C    24.1597  -16.6904
            9   C1x C    22.9916  -14.6592
            10  C1a C    24.1481  -14.0323
            11  C1x C    26.5247  -12.6395
            12  O1a O    24.1828  -12.6222
            13  C1z C    27.6227  -13.3242
            14  C1x C    30.0115  -14.6995
            15  C1x C    25.3278  -17.3750
            16  C2x C    22.9916  -17.3694
            17  C1x C    21.8179  -15.3324
            18  C1z C    28.8665  -12.6683
            19  C1a C    27.6466  -12.0531
            20  C1x C    30.0288  -13.3530
            21  C5x C    21.8179  -16.6904
            22  C1a C    30.1266  -11.9145
            23  O5x O    20.6384  -17.3694
            24  O1a O    28.8665  -11.0147
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   16  21 1
            21   18  22 1 #Down
            22   21  23 2
            23    8  15 1
            24   11  13 1
            25   17  21 1
            26   18  20 1
            27   18  24 1 #Up
///
ENTRY       D00328                      Drug
NAME        Flurandrenolide (USP);
            Fludroxycortide (JAN/INN);
            Cordran (TN)
FORMULA     C24H33FO6
EXACT_MASS  436.2261
MOL_WEIGHT  436.5136
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AC07
            Product: D00328<JP/US>
EFFICACY    Anti-inflammatory, Antipruritic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1524-88-5
            PubChem: 7847394
            ChEBI: 5127
            LigandBox: D00328
            NIKKAJI: J3.671D
ATOM        31
            1   C1z C    22.9890  -17.6284
            2   C1z C    21.7992  -18.2991
            3   C1y C    24.1674  -18.3284
            4   O2x O    24.3950  -16.9284
            5   C5a C    23.0007  -16.2518
            6   C1y C    21.7816  -19.6641
            7   C1x C    20.6091  -17.5991
            8   C1a C    21.7583  -16.8525
            9   C1x C    24.1500  -19.6934
            10  O2x O    25.6608  -18.3167
            11  C1z C    25.7190  -16.9225
            12  C1b C    21.8225  -15.5518
            13  O5a O    24.2082  -15.5809
            14  C1y C    20.5974  -20.3408
            15  C1y C    19.4192  -18.2758
            16  C1a C    25.6549  -15.7384
            17  C1a C    27.0432  -16.9225
            18  O1a O    21.8399  -14.1809
            19  C1y C    19.4133  -19.6467
            20  C1x C    20.5974  -21.7117
            21  O1a O    18.2408  -17.5758
            22  C1z C    18.2175  -20.3291
            23  C1y C    19.3959  -22.4000
            24  C2y C    18.2117  -21.7000
            25  C1x C    17.0276  -19.6467
            26  C1a C    18.2117  -19.0808
            27  X   F    19.3901  -23.7707
            28  C2x C    17.0276  -22.3941
            29  C1x C    15.8377  -20.3291
            30  C5x C    15.8377  -21.7000
            31  O5x O    14.6476  -22.3941
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Down
            27   24  28 2
            28   25  29 1
            29   28  30 1
            30   30  31 2
            31    6   9 1
            32   10  11 1
            33   15  19 1
            34   23  24 1
            35   29  30 1
///
ENTRY       D00329                      Drug
NAME        Flurazepam (JAN/INN);
            Insumin (TN)
FORMULA     C21H23ClFN3O
EXACT_MASS  387.1514
MOL_WEIGHT  387.8782
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CD01
            Chemical structure group: DG00919
            Product (DG00919): D00695<US> D01408<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 17617-23-1
            PubChem: 7847395
            ChEBI: 5128
            PDB-CCD: FL7
            LigandBox: D00329
            NIKKAJI: J3.142I
ATOM        27
            1   C2y C    16.4531  -16.9578
            2   C8y C    15.6104  -15.8474
            3   C8y C    15.9459  -14.4897
            4   N1y N    17.2077  -13.9111
            5   N2x N    17.8599  -16.9130
            6   C5x C    18.4622  -14.5339
            7   C1x C    18.7489  -15.9036
            8   C8x C    14.9380  -13.5206
            9   C8x C    13.5951  -13.9089
            10  C8y C    13.2597  -15.2667
            11  C8x C    14.2675  -16.2355
            12  O5x O    19.5071  -13.5988
            13  X   Cl   11.8939  -15.6614
            14  C8y C    15.8182  -18.2084
            15  C8x C    14.4156  -18.2084
            16  C8x C    13.7151  -19.4217
            17  C8x C    14.4156  -20.6350
            18  C8x C    15.8182  -20.6350
            19  C8y C    16.5187  -19.4217
            20  X   F    17.9306  -19.4218
            21  C1b C    17.2295  -12.5353
            22  C1b C    18.4478  -11.8573
            23  N1c N    18.4698  -10.4300
            24  C1b C    19.7007   -9.7445
            25  C1b C    17.2758   -9.7159
            26  C1a C    16.0577  -10.3944
            27  C1a C    20.8732  -10.4458
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 1
            29   24  27 1
///
ENTRY       D00330                      Drug
NAME        Flurbiprofen (JP18/USP/INN);
            Ansaid (TN)
FORMULA     C15H13FO2
EXACT_MASS  244.09
MOL_WEIGHT  244.2609
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C07013
            Therapeutic category: 1149 2649
            ATC code: M01AE09 M02AA19 R02AX01 S01BC04
            Chemical structure group: DG00755
            Product (DG00755): D00330<JP/US> D01475<JP> D02290<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 5104-49-4
            PubChem: 7847396
            ChEBI: 5130
            LigandBox: D00330
            NIKKAJI: J73.105F
ATOM        18
            1   C8x C    28.9100  -18.0600
            2   C8y C    28.9100  -16.6600
            3   C8x C    27.6500  -15.9600
            4   C8x C    26.4600  -16.6600
            5   C8x C    26.4600  -18.0600
            6   C8x C    27.6500  -18.7600
            7   C8y C    30.1000  -15.9600
            8   C8y C    31.2900  -16.6600
            9   C8x C    32.5500  -15.9600
            10  C8y C    32.5500  -14.5600
            11  C8x C    31.2900  -13.8600
            12  C8x C    30.1000  -14.5600
            13  X   F    31.2900  -18.0600
            14  C1c C    33.7400  -13.8600
            15  C6a C    34.9300  -14.5600
            16  C1a C    33.7400  -12.4600
            17  O6a O    34.9300  -15.9600
            18  O6a O    36.1900  -13.8600
BOND        19
            1     4   5 2
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 2
            10    8  13 1
            11   10  14 1
            12    2   7 1
            13   14  15 1
            14    1   2 1
            15   14  16 1
            16    2   3 2
            17   15  17 2
            18    3   4 1
            19   15  18 1
///
ENTRY       D00331                      Drug
NAME        Furosemide (JP18/USP/INN);
            Frusemide;
            Lasix (TN)
FORMULA     C12H11ClN2O5S
EXACT_MASS  330.0077
MOL_WEIGHT  330.7441
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01747  Furosemide type diuretic
             DG01748  Loop diuretic
              DG01747  Furosemide type diuretic
            Transporter substrate
             DG02920  ABCC4 substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C07017
            Therapeutic category: 2139
            ATC code: C03CA01
            Chemical structure group: DG00272
            Product (DG00272): D00331<JP/US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Loop diuretic
            Sulfonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
METABOLISM  Transporter: SLC22A6 [HSA:9356], SLC22A8 [HSA:9376], ABCC4 [HSA:10257]
INTERACTION  
DBLINKS     CAS: 54-31-9
            PubChem: 7847397
            ChEBI: 47426
            PDB-CCD: FUN
            LigandBox: D00331
            NIKKAJI: J1.913E
ATOM        21
            1   C8y C    33.0198  -14.5445
            2   C8y C    31.8035  -15.2369
            3   C8x C    34.2301  -15.2545
            4   C6a C    33.0314  -13.1420
            5   C8x C    31.7978  -16.6395
            6   N1b N    30.5932  -14.5270
            7   C8y C    34.2185  -16.6511
            8   O6a O    31.8211  -12.4379
            9   O6a O    34.2477  -12.4553
            10  C8y C    33.0024  -17.3436
            11  C1b C    29.3827  -15.2253
            12  S4a S    35.4290  -17.3552
            13  X   Cl   32.9965  -18.7402
            14  C8y C    28.1781  -14.5153
            15  N1a N    36.6336  -18.0652
            16  O3c O    34.7364  -18.5772
            17  O3c O    36.1506  -16.1623
            18  O2x O    28.1781  -13.1153
            19  C8x C    26.8466  -12.6826
            20  C8x C    26.0237  -13.8153
            21  C8x C    26.8466  -14.9479
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   12  17 2
            17    7  10 1
            18   14  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   14  21 2
///
ENTRY       D00332                      Drug
NAME        Gabapentin (JAN/USP/INN);
            Neurontin (TN);
            Gralise (TN)
FORMULA     C9H17NO2
EXACT_MASS  171.1259
MOL_WEIGHT  171.2368
CLASS       Neuropsychiatric agent
             DG01574  Calcium channel alpha-2 delta blocker
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      Same as: C07018
            Therapeutic category: 1139
            ATC code: N03AX12
            Chemical structure group: DG01245
            Product (DG01245): D00332<JP/US> D09539<JP/US>
EFFICACY    Anticonvulsant, Antiepileptic
  DISEASE   Postherpetic neuralgia [DS:H01624]
COMMENT     GABA [CPD:C00334] analog
TARGET      CACNA2D [HSA:781 9254 55799 93589] [KO:K04858 K04859 K04860 K04861]
            SLC6A1 (GAT1) [HSA:6529] [KO:K05034]
INTERACTION  
DBLINKS     CAS: 60142-96-3
            PubChem: 7847398
            ChEBI: 42797
            PDB-CCD: GBN
            LigandBox: D00332
            NIKKAJI: J39.388F
ATOM        12
            1   C6a C    17.5000  -18.1300
            2   O6a O    18.6900  -18.8300
            3   C1b C    16.3100  -18.8300
            4   O6a O    17.5000  -16.7300
            5   C1z C    15.1200  -18.1300
            6   C1b C    13.9300  -18.8300
            7   N1a N    12.7400  -18.1300
            8   C1x C    13.9300  -16.0300
            9   C1x C    13.9300  -17.4300
            10  C1x C    16.3800  -17.4300
            11  C1x C    16.3800  -16.0300
            12  C1x C    15.1200  -15.3300
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     8   9 1
            8     9   5 1
            9    10  11 1
            10   11  12 1
            11    8  12 1
            12    5  10 1
///
ENTRY       D00333                      Drug
NAME        Ganciclovir (JAN/USP/INN);
            Cytovene (TN);
            Vitrasert (TN);
            Zirgan (TN)
FORMULA     C9H13N5O4
EXACT_MASS  255.0968
MOL_WEIGHT  255.2306
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
             DG01937  Anti-cytomegalovirus agent
REMARK      Same as: C07019
            Therapeutic category: 6250
            ATC code: J05AB06 S01AD09
            Chemical structure group: DG00646
            Product (DG00646): D00333<JP/US> D04301<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   CMV retinitis, Prevention of CMV disease [DS:H00368]
            Acute herpetic keratitis [DS:H00365]
TARGET      HCMV DNA polymerase [KO:K18964]
            Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 82410-32-0
            PubChem: 7847399
            ChEBI: 465284
            PDB-CCD: GA2
            LigandBox: D00333
            NIKKAJI: J22.096E
ATOM        18
            1   N4y N    23.5894  -15.7792
            2   C8y C    24.8354  -15.3006
            3   C8y C    24.8570  -13.9009
            4   N5x N    23.5108  -13.5146
            5   C8x C    22.7274  -14.6754
            6   N5x N    26.2117  -15.9583
            7   C8y C    27.3295  -15.2166
            8   N4x N    27.2810  -13.8170
            9   C8y C    26.0446  -13.1592
            10  O5x O    26.0667  -11.7758
            11  N1a N    28.5757  -15.8792
            12  C1b C    23.5894  -17.1792
            13  O2a O    22.3901  -17.8713
            14  C1c C    21.1762  -17.1701
            15  C1b C    19.9977  -17.8502
            16  C1b C    21.1759  -15.7504
            17  O1a O    19.9890  -15.0651
            18  O1a O    18.8022  -17.1595
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       D00334                      Drug
NAME        Gemfibrozil (JAN/USP/INN);
            Lopid (TN)
FORMULA     C15H22O3
EXACT_MASS  250.1569
MOL_WEIGHT  250.3334
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
            Transporter inhibitor
             DG02865  SLCO1B1 inhibitor
REMARK      Same as: C07020
            ATC code: C10AB04
            Product: D00334<US>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
  DISEASE   Types IV and V hyperlipidemia [DS:H01635]
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
            Transporter inhibition: SLCO1B1 [HSA:10599]
DBLINKS     CAS: 25812-30-0
            PubChem: 7847400
            ChEBI: 5296
            PDB-CCD: 4TX
            LigandBox: D00334
            NIKKAJI: J40.721F
ATOM        18
            1   C8x C     9.4500  -21.2100
            2   C8x C     9.4500  -22.6100
            3   C8y C    10.6624  -23.3100
            4   C8y C    11.8749  -22.6100
            5   C8x C    11.8749  -21.2100
            6   C8y C    10.6624  -20.5100
            7   C1a C    10.6624  -19.1102
            8   C1a C    10.6624  -24.7098
            9   O2a O    13.1060  -23.3210
            10  C1b C    14.3112  -22.6253
            11  C1b C    15.4935  -23.3081
            12  C1b C    16.6875  -22.6188
            13  C1d C    17.8754  -23.3048
            14  C6a C    19.0665  -22.6171
            15  O6a O    20.2559  -23.3039
            16  O6a O    19.0667  -21.2103
            17  C1a C    17.1178  -24.5033
            18  C1a C    18.5957  -24.4949
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   13  17 1
            18   13  18 1
///
ENTRY       D00335                      Drug
NAME        Glipizide (USP/INN);
            Glucotrol (TN)
FORMULA     C21H27N5O4S
EXACT_MASS  445.1784
MOL_WEIGHT  445.5352
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB07
            Product: D00335<US>
            Product (mixture): D10265<US>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Type II diabetes mellitus [DS:H00409]
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 29094-61-9
            PubChem: 7847401
            ChEBI: 5384
            LigandBox: D00335
            NIKKAJI: J20.336J
ATOM        31
            1   C8y C    19.1800  -20.9300
            2   C8x C    17.9200  -20.2300
            3   C8x C    19.1800  -22.3300
            4   S4a S    20.3700  -20.2300
            5   C8x C    16.7300  -20.9300
            6   C8x C    17.9200  -23.0300
            7   N1b N    21.5600  -20.9300
            8   C8y C    16.7300  -22.3300
            9   C5a C    22.7500  -20.2300
            10  C1b C    15.5400  -23.0300
            11  N1b N    24.0100  -20.9300
            12  O5a O    22.7500  -18.8300
            13  C1b C    14.3500  -22.3300
            14  C1y C    25.2000  -20.2300
            15  N1b N    13.0900  -23.0300
            16  C1x C    25.2000  -18.8300
            17  C1x C    26.3900  -20.9300
            18  C5a C    11.9000  -22.3300
            19  C1x C    26.3900  -18.1300
            20  C1x C    27.5800  -20.2300
            21  C8y C    10.7100  -23.0300
            22  O5a O    11.9000  -20.9300
            23  C1x C    27.5800  -18.8300
            24  C8x C    10.7100  -24.4300
            25  N5x N     9.5200  -22.3300
            26  N5x N     9.5200  -25.1300
            27  C8x C     8.3300  -23.0300
            28  C8y C     8.3300  -24.4300
            29  C1a C     7.1400  -25.1300
            30  O3c O    21.0700  -19.0176
            31  O3c O    19.6700  -19.0176
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   21  24 1
            24   21  25 2
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   28  29 1
            29    6   8 1
            30   20  23 1
            31   27  28 2
            32    4  30 2
            33    4  31 2
///
ENTRY       D00336                      Drug
NAME        Glyburide (USP);
            Glibenclamide (JP18/INN);
            Diabeta (TN);
            Glynase (TN);
            Micronase (TN)
FORMULA     C23H28ClN3O5S
EXACT_MASS  493.1438
MOL_WEIGHT  494.0035
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07022
            Therapeutic category: 3961
            ATC code: A10BB01
            Product: D00336<JP/US>
            Product (mixture): D10266<US>
EFFICACY    Antidiabetic, Hypoglycemic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Sulfonylurea
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 10238-21-8
            PubChem: 7847402
            ChEBI: 5441
            PDB-CCD: GBM
            LigandBox: D00336
            NIKKAJI: J3.430D
ATOM        33
            1   C8y C     7.5600  -22.0500
            2   C8y C     7.5600  -23.4500
            3   C8x C     6.3700  -21.2800
            4   C5a C     8.7500  -21.3500
            5   C8x C     6.3700  -24.0800
            6   O2a O     8.7500  -24.1500
            7   C8y C     5.1100  -21.9800
            8   N1b N     9.9400  -22.0500
            9   O5a O     8.7500  -19.9500
            10  C8x C     5.1100  -23.3800
            11  C1a C     8.7500  -25.4800
            12  X   Cl    3.9200  -21.2800
            13  C1b C    11.2000  -21.3500
            14  C1b C    12.3900  -22.0500
            15  C8y C    13.5800  -21.3500
            16  C8x C    13.5800  -19.9500
            17  C8x C    14.7700  -22.0500
            18  C8x C    14.7700  -19.2500
            19  C8x C    16.0300  -21.3500
            20  C8y C    16.0300  -19.9500
            21  S4a S    17.2200  -19.2500
            22  N1b N    18.4100  -19.9500
            23  C5a C    19.6000  -19.2500
            24  N1b N    20.8600  -19.9500
            25  O5a O    19.6000  -17.8500
            26  C1y C    22.0500  -19.2500
            27  C1x C    22.0500  -17.8500
            28  C1x C    23.2400  -19.9500
            29  C1x C    23.2400  -17.1500
            30  C1x C    24.4300  -19.2500
            31  C1x C    24.4300  -17.8500
            32  O3c O    17.9200  -18.0376
            33  O3c O    16.5200  -18.0376
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31    7  10 2
            32   19  20 1
            33   30  31 1
            34   21  32 2
            35   21  33 2
///
ENTRY       D00337                      Drug
NAME        Guaifenesin (JP18/USP/INN);
            Hustosil (TN);
            Robitussin (TN)
FORMULA     C10H14O4
EXACT_MASS  198.0892
MOL_WEIGHT  198.2158
REMARK      Therapeutic category: 2249
            ATC code: R05CA03
            Product: D00337<JP>
            Product (mixture): D11087<US>
EFFICACY    Antitussive, Expectorant
DBLINKS     CAS: 93-14-1
            PubChem: 7847403
            ChEBI: 5551
            LigandBox: D00337
            NIKKAJI: J3.936E
ATOM        14
            1   C8y C    24.2200  -19.6000
            2   C8y C    23.0300  -18.9000
            3   O2a O    25.4100  -18.9000
            4   C8x C    24.2200  -21.0000
            5   C8x C    21.7700  -19.6000
            6   O2a O    23.0300  -17.5000
            7   C1b C    26.6000  -19.6000
            8   C8x C    23.0300  -21.7000
            9   C8x C    21.7700  -21.0000
            10  C1a C    21.7700  -16.8000
            11  C1c C    27.8600  -18.9000
            12  C1b C    29.0500  -19.6000
            13  O1a O    27.8600  -17.5000
            14  O1a O    30.2400  -18.9000
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14    8   9 1
///
ENTRY       D00338                      Drug
NAME        Halazepam (USAN/INN);
            Paxipam (TN)
FORMULA     C17H12ClF3N2O
EXACT_MASS  352.059
MOL_WEIGHT  352.7382
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA13
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 23092-17-3
            PubChem: 7847404
            ChEBI: 5603
            LigandBox: D00338
            NIKKAJI: J11.463D
ATOM        24
            1   C2y C    18.5434  -13.6594
            2   C8y C    17.7013  -12.5498
            3   C8y C    18.0365  -11.1930
            4   N1y N    19.2975  -10.6149
            5   N2x N    19.9492  -13.6846
            6   C5x C    20.5511  -11.2372
            7   C1x C    20.8376  -12.6059
            8   C8x C    17.0294  -10.2246
            9   C8x C    15.6874  -10.6127
            10  C8y C    15.3522  -11.9695
            11  C8x C    16.3593  -12.9376
            12  O5x O    21.5952  -10.3028
            13  X   Cl   13.9874  -12.3639
            14  C8y C    17.9089  -14.9091
            15  C8x C    16.5073  -14.9091
            16  C1b C    19.3192   -8.8900
            17  C1d C    20.5432   -8.2089
            18  X   F    21.7556   -7.5089
            19  X   F    21.2169   -9.3984
            20  X   F    19.8370   -6.9623
            21  C8x C    15.8073  -16.1216
            22  C8x C    16.5073  -17.3340
            23  C8x C    17.9089  -17.3340
            24  C8x C    18.6089  -16.1216
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   15  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   14  24 2
///
ENTRY       D00339                      Drug
NAME        Haloprogin (JAN/USAN/INN);
            Halotex (TN)
FORMULA     C9H4Cl3IO
EXACT_MASS  359.8372
MOL_WEIGHT  361.3909
REMARK      ATC code: D01AE11
EFFICACY    Antifungal
COMMENT     Trichlorobenzene derivative
DBLINKS     CAS: 777-11-7
            PubChem: 7847405
            ChEBI: 5614
            LigandBox: D00339
            NIKKAJI: J3.326J
ATOM        14
            1   C8y C    22.4430  -16.0557
            2   C8y C    22.4431  -14.6647
            3   C8x C    21.2104  -16.7132
            4   O2a O    23.6288  -16.7896
            5   C8x C    21.2515  -13.9193
            6   X   Cl   23.6757  -14.0013
            7   C8y C    20.0188  -15.9854
            8   C1b C    24.8614  -16.1322
            9   C8y C    20.0189  -14.5825
            10  X   Cl   18.7919  -16.6429
            11  C3b C    26.0472  -16.8659
            12  X   Cl   18.8272  -13.8428
            13  C3b C    27.2659  -17.6221
            14  X   I    28.4393  -18.3730
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    7   9 1
            13   11  13 3
            14   13  14 1
///
ENTRY       D00340                      Drug
NAME        Hydrochlorothiazide (JP18/USP/INN);
            Esidrix (TN);
            Microzide (TN)
FORMULA     C7H8ClN3O4S2
EXACT_MASS  296.9645
MOL_WEIGHT  297.7391
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07041
            Therapeutic category: 2132 2149
            ATC code: C03AA03
            Product: D00340<JP/US>
            Product (mixture): D07895<JP/US> D09196<JP/US> D09197<JP/US> D09219<JP/US> D10249<US> D10268<US> D10269<US> D10270<US> D10271<US> D10273<US> D10275<US> D10277<US> D10278<US> D10279<US> D10280<US> D10284<US> D10286<US> D10288<US> D10289<US> D10805<JP>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 58-93-5
            PubChem: 7847406
            ChEBI: 5778
            PDB-CCD: HCZ
            LigandBox: D00340
            NIKKAJI: J1.920H
ATOM        17
            1   C8y C    22.4791  -15.9596
            2   C8y C    22.4731  -17.3165
            3   C8x C    23.6605  -15.2870
            4   S2x S    21.3034  -15.2811
            5   C8x C    23.6430  -18.0010
            6   N1x N    21.3034  -17.9950
            7   C8y C    24.8304  -15.9713
            8   N1x N    20.1278  -15.9596
            9   O3c O    19.9933  -14.4564
            10  O3c O    22.5376  -14.4564
            11  C8y C    24.8244  -17.3282
            12  C1x C    20.1278  -17.3165
            13  S4a S    26.0118  -15.2987
            14  X   Cl   26.0003  -18.0127
            15  N1a N    27.2636  -14.4623
            16  O3c O    27.1349  -16.3164
            17  O3c O    24.9357  -14.2516
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1
///
ENTRY       D00341                      Drug
NAME        Hydroxyurea (USP);
            Hydroxycarbamide (JAN/INN);
            Droxia (TN);
            Hydrea (TN);
            Siklos (TN)
FORMULA     CH4N2O2
EXACT_MASS  76.0273
MOL_WEIGHT  76.0547
REMARK      Same as: C07044
            Therapeutic category: 4229
            ATC code: L01XX05
            Product: D00341<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Chronic myeloid leukemia [DS:H00004]
            Squamous cell carcinomas of the head and neck [DS:H02420]
            Sickle cell anemia [DS:H00229]
TARGET      RRM2 [HSA:6241] [KO:K10808]
INTERACTION  
DBLINKS     CAS: 127-07-1
            PubChem: 7847407
            ChEBI: 44423
            PDB-CCD: NHY
            LigandBox: D00341
            NIKKAJI: J2.937H
ATOM        5
            1   C5a C    25.2773  -18.3400
            2   N1b N    26.4812  -19.0436
            3   N1a N    24.0675  -19.0436
            4   O5a O    25.2773  -16.9385
            5   O1b O    27.6967  -18.3400
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       D00342                      Drug
NAME        Idoxuridine (JP18/USP/INN);
            Dendrid (TN);
            Herplex (TN)
  ABBR      IDU
FORMULA     C9H11IN2O5
EXACT_MASS  353.9713
MOL_WEIGHT  354.0985
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: D06BB01 J05AB02 S01AD01
EFFICACY    Antiviral, DNA polymerase inhibitor
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 54-42-2
            PubChem: 7847408
            PDB-CCD: ID2
            LigandBox: D00342
            NIKKAJI: J4.490C
ATOM        17
            1   C1y C    20.7200  -17.2900
            2   O2x O    19.6000  -16.4500
            3   C1x C    20.3000  -18.6200
            4   C1y C    18.4800  -17.2900
            5   C1y C    18.9000  -18.6200
            6   C1b C    17.2900  -16.4500
            7   O1a O    18.1300  -19.7400
            8   O1a O    15.9600  -17.0800
            9   C8x C    21.9100  -15.1900
            10  N4y N    21.9100  -16.5900
            11  C8y C    23.1000  -17.2900
            12  N4x N    24.3600  -16.5900
            13  C8y C    24.3600  -15.1900
            14  C8y C    23.1000  -14.4900
            15  X   I    23.1000  -13.0900
            16  O5x O    25.5500  -14.4900
            17  O5x O    23.1000  -18.6900
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Up
            6     5   7 1 #Down
            7     6   8 1
            8     4   5 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 2
            15   14  15 1
            16   13  16 2
            17   11  17 2
            18    1  10 1 #Up
///
ENTRY       D00343                      Drug
NAME        Ifosfamide (JAN/USP/INN);
            Ifex (TN)
FORMULA     C7H15Cl2N2O2P
EXACT_MASS  260.0248
MOL_WEIGHT  261.086
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07047
            Therapeutic category: 4211
            ATC code: L01AA06
            Product: D00343<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Testicular cancer [DS:H00023]
COMMENT     Active form of prodrug: 4-Hydroxyifosfamide [CPD:C16553]
TARGET      DNA
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 3778-73-2
            PubChem: 7847409
            ChEBI: 5864
            LigandBox: D00343
            NIKKAJI: J2.196B
ATOM        14
            1   P1a P    27.8304  -19.5949
            2   N1b N    27.8362  -18.1152
            3   N1y N    28.9741  -20.2612
            4   O2x O    26.6807  -20.2612
            5   O3b O    26.5511  -18.8521
            6   C1x C    28.9741  -21.5877
            7   C1x C    26.6807  -21.5877
            8   C1x C    27.8304  -22.2421
            9   C1b C    30.1794  -19.5230
            10  C1b C    31.4045  -20.2302
            11  X   Cl   32.6294  -19.5230
            12  C1b C    26.6476  -17.4300
            13  C1b C    25.4351  -18.1300
            14  X   Cl   24.2227  -17.4300
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
///
ENTRY       D00344            Mixture   Drug
NAME        Imipenem and cilastatin sodium (JP18);
            Primaxin (TN)
COMPONENT   Imipenem hydrate [DR:D00206], Cilastatin sodium [DR:D02194]
REMARK      Therapeutic category: 6139
            ATC code: J01DH51
            Product: D00344<JP/US>
EFFICACY    Antibacterial
  DISEASE   Bacterial endocarditis [DS:H00334]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 7847410
            ChEBI: 5880
///
ENTRY       D00345                      Drug
NAME        Indapamide (JP18/USP);
            Lozol (TN);
            Natrix (TN)
FORMULA     C16H16ClN3O3S
EXACT_MASS  365.0601
MOL_WEIGHT  365.8345
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      Therapeutic category: 2149
            ATC code: C03BA11
            Chemical structure group: DG00269
            Product (DG00269): D00345<JP/US>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Sulfonamide derivative
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 26807-65-8
            PubChem: 7847411
            ChEBI: 5893
            LigandBox: D00345
            NIKKAJI: J10.425F
ATOM        24
            1   C8x C    16.4080  -16.4924
            2   C8x C    16.4080  -17.8843
            3   C8x C    17.6134  -18.5803
            4   C8x C    18.8190  -17.8843
            5   C8y C    18.8190  -16.4924
            6   C8y C    17.6134  -15.7964
            7   N1y N    20.0245  -15.7964
            8   C1y C    19.5262  -14.4348
            9   C1x C    18.0723  -14.4284
            10  N1b N    21.2300  -16.4924
            11  C5a C    22.4355  -15.7964
            12  C1a C    20.3390  -13.2774
            13  C8y C    23.6841  -16.5171
            14  O5a O    22.4361  -14.4204
            15  C8x C    23.6842  -17.9198
            16  C8x C    24.8967  -18.6197
            17  C8y C    26.1091  -17.9196
            18  C8y C    26.1090  -16.5169
            19  C8x C    24.8965  -15.8170
            20  S4a S    27.3208  -15.8172
            21  X   Cl   27.3224  -18.6200
            22  N1a N    28.5332  -15.1172
            23  O3c O    26.6169  -14.5979
            24  O3c O    28.0167  -17.0226
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9   6 1
            11   10  11 1
            12    7  10 1
            13    8  12 1
            14   11  13 1
            15   11  14 2
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   18  20 1
            23   17  21 1
            24   20  22 1
            25   20  23 2
            26   20  24 2
///
ENTRY       D00346                      Drug
NAME        Isoniazid (JP18/USP/INN);
            Laniazid (TN)
FORMULA     C6H7N3O
EXACT_MASS  137.0589
MOL_WEIGHT  137.1393
CLASS       Antibacterial
             DG01966  Antitubercular
            Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Same as: C07054
            Therapeutic category: 6222
            ATC code: J04AC01
            Chemical structure group: DG00642
            Product (DG00642): D00346<JP/US> D02002<JP>
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Hydrazide
TARGET      enoyl-[acyl-carrier-protein] reductase (NADH) [KO:K11611]
INTERACTION  
DBLINKS     CAS: 54-85-3
            PubChem: 7847412
            ChEBI: 6030
            PDB-CCD: NIZ
            LigandBox: D00346
            NIKKAJI: J1.371D
ATOM        10
            1   C8y C    22.4877  -16.7300
            2   C5a C    23.6995  -17.4291
            3   C8x C    21.2816  -17.4291
            4   C8x C    22.4877  -15.3316
            5   N1b N    24.9115  -16.7300
            6   O5a O    23.6995  -18.8275
            7   C8x C    20.0638  -16.7300
            8   C8x C    21.2816  -14.6266
            9   N1a N    26.1293  -17.4291
            10  N5x N    20.0638  -15.3316
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    8  10 1
///
ENTRY       D00347                      Drug
NAME        Isosorbide (JP18/USP/INN);
            Ismotic (TN);
            Isobide (TN)
FORMULA     C6H10O4
EXACT_MASS  146.0579
MOL_WEIGHT  146.1412
REMARK      Therapeutic category: 2139
            Product: D00347<JP>
EFFICACY    Diuretic
COMMENT     Osmotic diuretic
DBLINKS     CAS: 652-67-5
            PubChem: 7847413
            ChEBI: 6060
            LigandBox: D00347
            NIKKAJI: J7.077G
ATOM        10
            1   C1y C    17.0100  -15.1200
            2   C1y C    17.0100  -13.7200
            3   C1y C    15.6785  -13.2874
            4   C1x C    14.8556  -14.4200
            5   O2x O    15.6785  -15.5526
            6   C1y C    18.3415  -15.5526
            7   C1x C    19.1644  -14.4200
            8   O2x O    18.3415  -13.2874
            9   O1a O    18.7703  -16.8722
            10  O1a O    15.2497  -11.9678
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    6   9 1 #Up
            11    3  10 1 #Down
///
ENTRY       D00348                      Drug
NAME        Isotretinoin (USP);
            Absorica (TN);
            Accutane (TN);
            Sotret (TN)
FORMULA     C20H28O2
EXACT_MASS  300.2089
MOL_WEIGHT  300.4351
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Same as: C07058
            ATC code: D10AD04 D10BA01
            Chemical structure group: DG00434
            Product (DG00434): D00348<US>
EFFICACY    Anti-acne, Keratolytic, Retinoic acid receptor (RAR) agonist
COMMENT     Retinoid
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
DBLINKS     CAS: 4759-48-2
            PubChem: 7847414
            ChEBI: 6067
            LigandBox: D00348
            NIKKAJI: J8.772F
ATOM        22
            1   C2y C    20.0200  -21.8400
            2   C1z C    18.7600  -21.1400
            3   C2y C    20.0200  -23.2400
            4   C2b C    21.2100  -21.1400
            5   C1x C    17.5700  -21.8400
            6   C1a C    19.8800  -20.3000
            7   C1a C    17.5000  -20.2300
            8   C1x C    18.7600  -23.9400
            9   C1a C    21.2100  -23.9400
            10  C2b C    22.4000  -21.8400
            11  C1x C    17.5700  -23.2400
            12  C2c C    23.5900  -21.1400
            13  C2b C    24.8500  -21.8400
            14  C1a C    23.5900  -19.7400
            15  C2b C    26.0400  -21.1400
            16  C2b C    27.2300  -21.8400
            17  C2c C    28.4200  -21.1400
            18  C2b C    29.6800  -21.8400
            19  C1a C    28.4200  -19.7400
            20  C6a C    29.6800  -23.2400
            21  O6a O    30.8700  -23.9400
            22  O6a O    28.4200  -23.9400
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22    8  11 1
///
ENTRY       D00349                      Drug
NAME        Isradipine (USP/INN);
            Dynacirc (TN)
FORMULA     C19H21N3O5
EXACT_MASS  371.1481
MOL_WEIGHT  371.3871
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
REMARK      ATC code: C08CA03
            Product: D00349<US>
EFFICACY    Antihypertensive, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 75695-93-1
            PubChem: 7847415
            ChEBI: 6073
            LigandBox: D00349
            NIKKAJI: J33.142B
ATOM        27
            1   C1y C     7.0000  -13.1600
            2   C2y C     8.1900  -12.4600
            3   C2y C     5.8100  -12.4600
            4   C8y C     7.0000  -15.5400
            5   C2y C     8.1900  -11.1300
            6   C7a C     9.3800  -13.1600
            7   C2y C     5.8100  -11.1300
            8   C7a C     4.6900  -13.0900
            9   C8x C     8.1900  -16.2400
            10  C8y C     5.8100  -16.2400
            11  N1x N     7.0000  -10.4300
            12  C1a C     9.3800  -10.4300
            13  O7a O    10.5000  -12.4600
            14  O6a O     9.3800  -14.4900
            15  C1a C     4.6900  -10.4300
            16  O7a O     3.5000  -12.4600
            17  O6a O     4.6900  -14.4900
            18  C8x C     8.1900  -17.5000
            19  C8y C     5.8100  -17.5000
            20  C1c C    11.6900  -13.1600
            21  C1a C     2.3100  -13.0900
            22  C8x C     7.0000  -18.2000
            23  C1a C    12.9081  -12.4699
            24  C1a C    11.6786  -14.5600
            25  N5x N     4.6117  -15.8506
            26  O2x O     3.8710  -16.8700
            27  N5x N     4.6117  -17.8894
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   13  20 1
            20   16  21 1
            21   18  22 2
            22    7  11 1
            23   19  22 1
            24   20  23 1
            25   20  24 1
            26   10  25 2
            27   25  26 1
            28   26  27 1
            29   19  27 2
///
ENTRY       D00350                      Drug
NAME        Itraconazole (JP18/USP);
            Itrizole (TN);
            Sporanox (TN)
  ABBR      ITC
FORMULA     C35H38Cl2N8O4
EXACT_MASS  704.2393
MOL_WEIGHT  705.6334
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6290
            ATC code: J02AC02
            Product: D00350<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Blastomycosis [DS:H01501]
            Histoplasmosis [DS:H01062]
            Aspergillosis [DS:H01328]
            Onychomycosis of the toenail, fingernail [DS:H01316]
TARGET      sterol 14alpha-demethylase [KO:K05917]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 84625-61-6
            PubChem: 7847416
            ChEBI: 6076
            LigandBox: D00350
            NIKKAJI: J23.733G
ATOM        49
            1   C8x C    19.8100   -8.8900
            2   C8x C    21.2100   -8.8900
            3   C8y C    21.9100   -7.6776
            4   C8x C    21.2100   -6.4651
            5   C8x C    19.8100   -6.4651
            6   C8y C    19.1100   -7.6776
            7   N1y N    23.3098   -7.6776
            8   C1x C    24.0197   -8.9068
            9   C1x C    25.4197   -8.9066
            10  N1y N    26.1196   -7.6941
            11  C1x C    25.4097   -6.4649
            12  C1x C    24.0097   -6.4651
            13  C8y C    27.5100   -7.6940
            14  C8x C    28.2127   -8.9109
            15  C8x C    29.6127   -8.9108
            16  C8y C    30.3126   -7.6983
            17  C8x C    29.6099   -6.4814
            18  C8x C    28.2099   -6.4815
            19  N4y N    31.7100   -7.6981
            20  C8y C    32.5339   -8.8319
            21  N4y N    33.8668   -8.3987
            22  N5x N    33.8666   -6.9972
            23  C8x C    32.5337   -6.5642
            24  O2a O    17.7102   -7.6776
            25  C1b C    17.0004   -8.9068
            26  C1y C    15.6101   -8.9066
            27  O5x O    32.1066  -10.1479
            28  C1c C    35.0792   -9.0986
            29  C1b C    36.2916   -8.3985
            30  C1a C    35.0794  -10.5000
            31  C1a C    37.4808   -9.0853
            32  O2x O    14.7793   -7.7630
            33  C1z C    13.4350   -8.1998
            34  O2x O    13.4349   -9.6132
            35  C1x C    14.7792  -10.0501
            36  C8y C    13.4350   -6.7998
            37  C1b C    12.0350   -8.1998
            38  C8x C    14.6554   -6.0952
            39  C8x C    14.6555   -4.6952
            40  C8y C    13.4430   -3.9952
            41  C8x C    12.2226   -4.6997
            42  C8y C    12.2226   -6.0997
            43  X   Cl   13.4431   -2.5900
            44  N4y N    11.3405   -9.4027
            45  X   Cl   11.0350   -6.7855
            46  C8x C     9.9405   -9.4027
            47  N5x N     9.5079  -10.7342
            48  C8x C    10.6405  -11.5571
            49  N5x N    11.7731  -10.7342
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27    6  24 1
            28   24  25 1
            29   26  25 1 #Up
            30   20  27 2
            31   21  28 1
            32   28  29 1
            33   28  30 1
            34   29  31 1
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   26  35 1
            40   33  36 1 #Down
            41   33  37 1 #Up
            42   36  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   36  42 1
            48   40  43 1
            49   37  44 1
            50   42  45 1
            51   44  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   44  49 1
///
ENTRY       D00351                      Drug
NAME        Ketoconazole (JP18/USP);
            Nizoral (TN);
            Xolegel (TN)
  ABBR      KTC
FORMULA     C26H28Cl2N4O4
EXACT_MASS  530.1488
MOL_WEIGHT  531.4309
CLASS       Antifungal
             DG01883  Imidazole antifungal
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2655
            ATC code: D01AC08 G01AF11 H02CA03 J02AB02
            Product: D00351<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Seborrheic dermatitis [DS:H01652]
            Tinea (pityriasis) versicolor [DS:H01334]
            Tinea pedis [DS:H01316]
            Blastomycosis [DS:H01501]
            Coccidioidomycosis [DS:H01319]
            Histoplasmosis [DS:H01062]
            Chromomycosis [DS:H01520]
            Paracoccidioidomycosis [DS:H01329]
COMMENT     Imidazole derivative
            Racemic mixture of two cis-enantiomers [The diagram shows the (2S,4R)-isomer.]
TARGET      sterol 14alpha-demethylase [KO:K05917]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 65277-42-1
            PubChem: 7847417
            ChEBI: 47519
            PDB-CCD: KLN
            LigandBox: D00351
            NIKKAJI: J231.018J J311.163F
ATOM        36
            1   C1z C    16.6092  -16.9097
            2   C8y C    15.4102  -16.2195
            3   O2x O    17.0363  -18.2256
            4   C1b C    15.5740  -17.8163
            5   O2x O    17.7323  -16.0907
            6   C8y C    15.4102  -14.8332
            7   C8x C    14.2111  -16.9097
            8   C1y C    18.4225  -18.2256
            9   N4y N    14.1235  -17.8220
            10  C1x C    18.8611  -16.9097
            11  C8x C    14.2111  -14.1430
            12  X   Cl   16.6092  -14.1430
            13  C8x C    13.0121  -16.2195
            14  C1b C    19.8437  -18.9977
            15  C8x C    12.9946  -17.0033
            16  C8x C    13.6906  -19.1381
            17  C8y C    13.0121  -14.8332
            18  O2a O    21.2066  -18.0677
            19  C8x C    11.8716  -17.8220
            20  N5x N    12.3044  -19.1381
            21  X   Cl   11.8132  -14.1430
            22  C8y C    22.5987  -18.0736
            23  C8x C    23.2889  -19.2784
            24  C8x C    23.3006  -16.8745
            25  C8x C    24.6750  -19.2843
            26  C8x C    24.6809  -16.8803
            27  C8y C    25.3711  -18.0794
            28  N1y N    26.7513  -18.0853
            29  C1x C    27.4415  -19.2901
            30  C1x C    27.4475  -16.8920
            31  C1x C    28.8278  -19.2960
            32  C1x C    28.8336  -16.8920
            33  N1y N    29.5238  -18.0911
            34  C5a C    30.9101  -18.0270
            35  C1a C    31.5943  -19.3018
            36  O5a O    31.6060  -16.9037
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36    8  10 1
            37   13  17 2
            38   19  20 1
            39   26  27 1
            40   32  33 1
///
ENTRY       D00352                      Drug
NAME        Lactulose (JP18/USP/INN);
            Cephulac (TN);
            Chronulac (TN)
FORMULA     C12H22O11
EXACT_MASS  342.1162
MOL_WEIGHT  342.2965
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Same as: C07064 G03573
            Therapeutic category: 2359 3999
            ATC code: A06AD11
            Product: D00352<JP/US>
EFFICACY    Antihyperammonemic, Laxative
COMMENT     Non-digestible disaccharide
            synthetic
INTERACTION  
DBLINKS     CAS: 4618-18-2
            PubChem: 7847418
            ChEBI: 6359
            PDB-CCD: W9T
            LigandBox: D00352
            NIKKAJI: J208.671I J86.091C
ATOM        23
            1   C1y C    23.1356  -15.2363
            2   C1y C    22.7097  -13.9231
            3   C1y C    24.5187  -15.2363
            4   O2a O    22.0969  -16.5027
            5   O2x O    23.8300  -13.1062
            6   C1b C    21.5775  -13.2228
            7   C1z C    24.9446  -13.9231
            8   O1a O    25.3298  -16.3568
            9   C1y C    20.8946  -17.1913
            10  O1a O    20.3869  -13.8473
            11  C1b C    26.1877  -13.2228
            12  O1a O    26.2637  -14.8160
            13  O2x O    19.7042  -16.5027
            14  C1y C    20.8946  -18.5743
            15  O1a O    27.3783  -13.9174
            16  C1y C    18.5019  -17.1913
            17  C1y C    19.7042  -19.2629
            18  O1a O    22.0969  -19.2629
            19  C1y C    18.5019  -18.5743
            20  C1b C    17.2998  -16.5027
            21  O1a O    19.7042  -20.6459
            22  O1a O    17.2998  -19.2629
            23  O1a O    16.1035  -17.1913
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     6  10 1
            10    7  11 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    5   7 1
            24   17  19 1
///
ENTRY       D00353                      Drug
NAME        Lamivudine (JAN/USP/INN);
            Epivir (TN)
  ABBR      3TC
FORMULA     C8H11N3O3S
EXACT_MASS  229.0521
MOL_WEIGHT  229.2562
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Transporter substrate
             DG02859  SLC22A6 substrate
REMARK      Same as: C07065
            Therapeutic category: 6250
            ATC code: J05AF05
            Product: D00353<JP/US>
            Product (mixture): D07507<JP/US> D08775<JP/US> D10600<JP/US> D10838<US> D11392<US> D11395<US> D11396<US> D11522<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
            Hepatitis B [DS:H00412]
TARGET      HBV reverse transcriptase [KO:K21037]
            HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Transporter: SLC22A6 [HSA:9356]
INTERACTION  
DBLINKS     CAS: 134678-17-4
            PubChem: 7847419
            ChEBI: 63577
            PDB-CCD: 3TC
            LigandBox: D00353
            NIKKAJI: J457.051K
ATOM        15
            1   C1y C    19.1100  -17.9200
            2   O2x O    17.9900  -17.0800
            3   C1x C    18.6900  -19.2500
            4   C1y C    16.8700  -17.9200
            5   S2x S    17.2900  -19.2500
            6   C1b C    15.6800  -17.2900
            7   O1a O    14.3500  -18.1300
            8   C8x C    20.3000  -15.8200
            9   N4y N    20.3000  -17.2200
            10  C8y C    21.4900  -17.9200
            11  N5x N    22.7500  -17.2200
            12  C8y C    22.7500  -15.8200
            13  C8x C    21.4900  -15.1200
            14  O5x O    21.4900  -19.3200
            15  N1a N    23.9400  -15.1200
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Down
            6     6   7 1
            7     4   5 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 2
            14    1   9 1 #Down
            15   10  14 2
            16   12  15 1
///
ENTRY       D00354                      Drug
NAME        Lamotrigine (JAN/USP/INN);
            Lamictal (TN)
FORMULA     C9H7Cl2N5
EXACT_MASS  255.0079
MOL_WEIGHT  256.0914
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03182  UGT1A4 substrate
REMARK      Therapeutic category: 1139 1179
            ATC code: N03AX09
            Product: D00354<JP/US>
EFFICACY    Anti-bipolar disorder, Anticonvulsant, Antiepileptic
  DISEASE   Lennox-Gastaut syndrome [DS:H01813]
            Bipolar disorder [DS:H01653]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: UGT1A4 [HSA:54657]
INTERACTION  
DBLINKS     CAS: 84057-84-1
            PubChem: 7847420
            ChEBI: 6367
            LigandBox: D00354
            NIKKAJI: J25.814H
ATOM        16
            1   C8y C    21.7344  -17.9428
            2   C8y C    20.5227  -17.2321
            3   C8y C    21.7285  -19.3408
            4   N5x N    22.9459  -17.2378
            5   C8y C    20.5286  -15.8341
            6   C8x C    19.3053  -17.9311
            7   N5x N    22.9343  -20.0398
            8   N1a N    20.5111  -20.0281
            9   N5x N    24.1576  -17.9485
            10  C8y C    19.3169  -15.1350
            11  X   Cl   21.7461  -15.1467
            12  C8x C    18.0995  -17.2262
            13  C8y C    24.1517  -19.3465
            14  C8x C    18.0995  -15.8281
            15  X   Cl   19.3228  -13.7313
            16  N1a N    25.3633  -20.0513
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   10  14 2
            14   10  15 1
            15   13  16 1
            16    9  13 1
            17   12  14 1
///
ENTRY       D00355                      Drug
NAME        Lansoprazole (JP18/USP/INN);
            Prevacid (TN)
FORMULA     C16H14F3N3O2S
EXACT_MASS  369.0759
MOL_WEIGHT  369.3615
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Transporter inhibitor
             DG02867  ABCC2 inhibitor
REMARK      Therapeutic category: 2329
            ATC code: A02BC03
            Product: D00355<JP/US>
            Product (mixture): D08774<US> D10527<JP>
EFFICACY    Anti-ulcerative, Proton pump inhibitor
  DISEASE   Duodenal ulcer [DS:H01634]
            H. pylori eradication [DS:H00320]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
            Transporter inhibition: ABCC2 [HSA:1244]
DBLINKS     CAS: 103577-45-3
            PubChem: 7847421
            ChEBI: 6375
            LigandBox: D00355
            NIKKAJI: J126.212B
ATOM        25
            1   C8x C    14.2800  -19.3900
            2   C8x C    14.2800  -20.7900
            3   C8x C    15.4924  -21.4900
            4   C8y C    16.7049  -20.7900
            5   C8y C    16.7049  -19.3900
            6   C8x C    15.4924  -18.6900
            7   N5x N    18.0364  -21.2226
            8   C8y C    18.8593  -20.0900
            9   N4x N    18.0364  -18.9574
            10  S4a S    20.2300  -20.0900
            11  C1b C    20.9300  -21.3024
            12  O3c O    20.9300  -18.8776
            13  C8y C    22.3298  -21.3024
            14  C8y C    23.0203  -22.4980
            15  C8y C    24.4203  -22.4978
            16  C8x C    25.1201  -21.2853
            17  C8x C    24.4297  -20.0898
            18  N5x N    23.0297  -20.0899
            19  C1a C    22.3349  -23.6852
            20  O2a O    25.1110  -23.6932
            21  C1b C    26.5296  -23.6932
            22  C1d C    27.2156  -24.8806
            23  X   F    28.4280  -24.1806
            24  X   F    26.0032  -25.5806
            25  X   F    27.9156  -26.0931
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D00356                      Drug
NAME        Latanoprost (JAN/USP/INN);
            Xalatan (TN)
FORMULA     C26H40O5
EXACT_MASS  432.2876
MOL_WEIGHT  432.5928
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EE01
            Product: D00356<JP/US>
            Product (mixture): D07505<JP> D10804<JP> D11558<US>
EFFICACY    Antiglaucoma, Prostaglandin F receptor agonist
  DISEASE   Open-angle glaucoma [DS:H00612]
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 130209-82-4
            PubChem: 7847422
            ChEBI: 6384
            LigandBox: D00356
            NIKKAJI: J458.015J
ATOM        31
            1   C1y C    18.8346  -20.3048
            2   C1y C    18.8346  -21.7052
            3   C1y C    17.4343  -19.8847
            4   C1b C    20.0249  -19.6046
            5   C1y C    17.5043  -22.1253
            6   C1b C    20.0249  -22.4054
            7   C1x C    16.6641  -21.0050
            8   C2b C    21.2152  -20.3048
            9   O1a O    17.0842  -23.5256
            10  C1b C    21.2152  -21.7052
            11  C1c C    22.4755  -22.4054
            12  C1b C    23.6658  -21.7052
            13  O1a O    22.4755  -23.8057
            14  C1b C    24.9261  -22.4054
            15  C8y C    24.9261  -23.8057
            16  C8x C    26.1164  -24.5059
            17  C8x C    26.1164  -25.9061
            18  C8x C    24.9261  -26.6063
            19  C8x C    23.6658  -25.9061
            20  C8x C    23.6658  -24.5059
            21  O1a O    16.9442  -18.5544
            22  C2b C    22.6156  -20.3048
            23  C1b C    23.8059  -19.6046
            24  C1b C    24.9961  -20.3048
            25  C1b C    26.1864  -19.6046
            26  C7a C    27.3767  -20.3048
            27  O7a O    28.5670  -19.6046
            28  C1c C    29.7573  -20.3048
            29  C1a C    30.9476  -19.6046
            30  O6a O    27.3767  -21.7052
            31  C1a C    29.7573  -21.7052
BOND        32
            1    12  14 1
            2     5   7 1
            3    14  15 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1 #Up
            9    15  16 2
            10   16  17 1
            11   17  18 2
            12   18  19 1
            13   19  20 2
            14   20  15 1
            15    3   7 1
            16    4   8 1
            17    5   9 1 #Down
            18    6  10 1
            19   10  11 1
            20   11  12 1
            21   11  13 1 #Down
            22    3  21 1 #Down
            23    8  22 2
            24   23  24 1
            25   23  22 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   26  30 2
            32   28  31 1
///
ENTRY       D00357                      Drug
NAME        Losartan potassium (JP18/USP);
            Cozaar (TN)
FORMULA     C22H22ClN6O. K
EXACT_MASS  460.1181
MOL_WEIGHT  461.001
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09CA01
            Chemical structure group: DG00348
            Product (DG00348): D00357<JP/US>
            Product (mixture): D07895<JP/US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
            Nephropathy in type 2 diabetic [DS:H01456]
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 124750-99-8
            PubChem: 7847423
            LigandBox: D00357
            NIKKAJI: J277.880G
ATOM        31
            1   N4y N    22.4920  -11.1792
            2   C8y C    22.9128  -12.4884
            3   C8y C    23.6142  -10.3376
            4   C1b C    21.2763  -10.4778
            5   N5x N    24.3155  -12.4884
            6   C1b C    22.0712  -13.6573
            7   C8y C    24.7363  -11.1792
            8   C1b C    23.6142   -8.9349
            9   C8y C    20.0607  -11.2260
            10  C1b C    22.6790  -14.9197
            11  X   Cl   26.0922  -10.7584
            12  O1a O    24.8298   -8.2335
            13  C8x C    20.0607  -12.6286
            14  C8x C    18.8451  -10.5246
            15  C1b C    21.8374  -16.0418
            16  C8x C    18.8917  -13.3300
            17  C8x C    17.6761  -11.3194
            18  C1a C    22.3984  -17.3509
            19  C8y C    17.6761  -12.6754
            20  C8y C    16.4605  -13.3768
            21  C8y C    15.2448  -12.6754
            22  C8x C    16.4605  -14.7794
            23  C8y C    15.2448  -11.2727
            24  C8x C    14.0292  -13.4235
            25  C8x C    15.2916  -15.4808
            26  N4x N    14.1226  -10.4778 #-
            27  N5x N    16.3669  -10.4311
            28  C8x C    14.0292  -14.8729
            29  N5x N    14.5435   -9.1219
            30  N5x N    15.8994   -9.1219
            31  Z   K    11.0368  -10.5714 #+
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2
///
ENTRY       D00358                      Drug
NAME        Lidocaine (JP18/USP/INN);
            Dentipatch (TN);
            Xylocaine (TN)
FORMULA     C14H22N2O
EXACT_MASS  234.1732
MOL_WEIGHT  234.3373
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07073
            Therapeutic category: 1214
            ATC code: C01BB01 C05AD01 D04AB01 N01BB02 R02AD02 S01HA07 S02DA01
            Chemical structure group: DG00196
            Product (DG00196): D00358<JP/US> D02086<JP/US> D08127<JP/US>
            Product (mixture): D02740<JP/US> D04688<JP> D04692<JP> D04881<JP> D07742<JP> D11553<US>
EFFICACY    Anesthetic (topical), Antiarrhythmic, Sodium channel blocker
COMMENT     Anilide derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 137-58-6
            PubChem: 7847424
            ChEBI: 6456
            PDB-CCD: LQZ
            LigandBox: D00358
            NIKKAJI: J5.631F
ATOM        17
            1   C8y C    23.2602  -19.0646
            2   N1b N    24.4935  -19.7778
            3   C8y C    22.0325  -19.7836
            4   C8y C    23.2602  -17.6441
            5   C5a C    25.7213  -19.0587
            6   C8x C    20.8049  -19.0646
            7   C1a C    22.0384  -21.1983
            8   C8x C    22.0325  -16.9367
            9   C1a C    24.4818  -16.9367
            10  C1b C    26.9488  -19.7778
            11  O5a O    25.7096  -17.6332
            12  C8x C    20.8049  -17.6441
            13  N1c N    28.1823  -19.0587
            14  C1b C    29.4158  -19.7778
            15  C1b C    28.1823  -17.6441
            16  C1a C    30.6317  -19.0587
            17  C1a C    29.4158  -16.9309
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  12 1
///
ENTRY       D00359                      Drug
NAME        Lovastatin (USP/INN);
            MK-803;
            ML-530B;
            Mevacor (TN)
FORMULA     C24H36O5
EXACT_MASS  404.2563
MOL_WEIGHT  404.5396
SOURCE      Monascus ruber [TAX:89489], Aspergillus terreus [TAX:33178]
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07074
            ATC code: C10AA02
            Product: D00359<US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Myocardial infarction [DS:H01730]
            Unstable angina [DS:H01632]
            Hyperlipidemia [DS:H01635]
COMMENT     Active form of prodrug: Lovastatin acid [CPD:C21130]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 75330-75-5
            PubChem: 7847425
            ChEBI: 40303
            PDB-CCD: 803
            LigandBox: D00359
            NIKKAJI: J22.276C
ATOM        29
            1   C1y C    26.2681  -21.4649
            2   C1y C    25.0617  -20.7655
            3   C2y C    26.2624  -22.8577
            4   C1y C    27.4745  -20.7713
            5   O7a O    25.0617  -19.3726
            6   C1x C    23.8497  -21.4649
            7   C2x C    27.4628  -23.5627
            8   C2x C    25.0617  -23.5570
            9   C1b C    27.4803  -19.3785
            10  C1y C    28.6808  -21.4766
            11  C7a C    23.8555  -18.6733
            12  C1y C    23.8497  -22.8577
            13  C2x C    28.6750  -22.8694
            14  C1c C    22.6491  -19.3726
            15  O6a O    23.8613  -17.2805
            16  C1a C    22.6433  -23.5570
            17  C1b C    21.4427  -18.6733
            18  C1a C    22.6491  -20.7655
            19  C1a C    20.2364  -19.3669
            20  C1a C    29.8734  -20.7959
            21  C1b C    28.7139  -18.6619
            22  C1y C    28.7173  -17.2654
            23  O7x O    29.9266  -16.5712
            24  C7x C    29.9300  -15.1747
            25  C1x C    28.7223  -14.4735
            26  C1y C    27.5132  -15.1677
            27  C1x C    27.5097  -16.5641
            28  O6a O    31.1392  -14.4805
            29  O1a O    26.2978  -14.4619
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1
            19    8  12 1
            20   10  13 1
            21   10  20 1 #Up
            22    9  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 2
            31   26  29 1 #Up
///
ENTRY       D00360                      Drug
NAME        Lindane (USP/INN);
            Kwell (TN)
FORMULA     C6H6Cl6
EXACT_MASS  287.8601
MOL_WEIGHT  290.8298
REMARK      Same as: C07075
            ATC code: P03AB02
            Product: D00360<US>
EFFICACY    Pediculicide, Scabicide
  DISEASE   Head lice infestation [DS:H01054]
            Crab lice infestation [DS:H02423]
COMMENT     Chlorine compound
DBLINKS     CAS: 58-89-9
            PubChem: 7847426
            ChEBI: 32888
            LigandBox: D00360
            NIKKAJI: J5.144F
ATOM        12
            1   C1y C    24.4740  -19.7382
            2   C1y C    25.6900  -20.4421
            3   C1y C    24.4740  -18.3361
            4   X   Cl   23.2639  -20.4421
            5   C1y C    26.9001  -19.7382
            6   X   Cl   25.6957  -21.8385
            7   C1y C    25.6900  -17.6436
            8   X   Cl   23.2639  -17.6436
            9   C1y C    26.9001  -18.3361
            10  X   Cl   28.1161  -20.4421
            11  X   Cl   25.6957  -16.2415
            12  X   Cl   28.1161  -17.6436
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       D00361                      Drug
NAME        Liotrix (USP);
            Levothyroxine sodium and liothyronine sodium;
            Thyrolar (TN)
FORMULA     (C15H10I4NO4. Na)y. (C15H11I3NO4. Na)x
CLASS       Hormonal agent
             DG01953  Thyroid preparation
EFFICACY    Replenisher (thyroid hormone)
COMMENT     in a ratio of x:y = 1:1 in terms of biological activity, or in a ratio of x:y = 1:4 in terms of weight
            Components: Liothyronine sodium [DR:D01011], Levothyroxine sodium [CPD:C08212]
INTERACTION  
DBLINKS     CAS: 8065-29-0
            PubChem: 7847427
            ChEBI: 6485
            LigandBox: D00361
ATOM        49
            1   C8y C    23.8664  -17.0246
            2   O2a O    25.0840  -17.7327
            3   C8y C    22.6725  -17.7327
            4   C8y C    23.8664  -15.6316
            5   C8y C    26.2954  -18.4293
            6   C8x C    21.4492  -17.0246
            7   X   I    22.6725  -19.1258
            8   C8x C    22.6725  -14.9292
            9   X   I    25.0840  -14.9292
            10  C8x C    27.5127  -17.7327
            11  C8x C    26.2954  -19.8281
            12  C8y C    21.4492  -15.6316
            13  C8y C    28.7243  -18.4293
            14  C8x C    27.5127  -20.5305
            15  C1b C    20.2377  -14.9292
            16  C8y C    28.7243  -19.8281
            17  X   I    29.9299  -17.7327
            18  C1c C    19.0205  -15.6316
            19  O1a O    29.9299  -20.5305
            20  C6a C    17.8089  -14.9292
            21  N1a N    19.0205  -17.0246
            22  O6a O    17.8089  -13.5304
            23  O6a O    16.5913  -15.6316 #-
            24  Z   Na   14.5148  -15.6469 #+
            25  C8y C    42.6823  -16.4368
            26  O2a O    43.9417  -17.1364
            27  C8y C    41.4929  -17.1364
            28  C8y C    42.6823  -15.0375
            29  C8y C    45.1311  -17.8361
            30  C8x C    40.3036  -16.4368
            31  X   I    41.4929  -18.5357
            32  C8x C    41.4929  -14.3378
            33  X   I    43.9417  -14.3378
            34  C8x C    46.3205  -17.1364
            35  C8x C    45.1311  -19.2353
            36  C8y C    40.3036  -15.0375
            37  C8y C    47.5798  -17.8361
            38  C8y C    46.3205  -19.9350
            39  C1b C    39.0443  -14.3378
            40  C8y C    47.5798  -19.2353
            41  X   I    48.7692  -17.1364
            42  C1c C    37.8549  -15.0375
            43  O1a O    48.7692  -19.9350
            44  C6a C    36.6655  -14.3378
            45  N1a N    37.8549  -16.4368
            46  O6a O    36.6655  -12.9386
            47  O6a O    35.4062  -15.0375 #-
            48  X   I    46.3733  -21.3342
            49  Z   Na   33.2373  -15.1074 #+
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 2
            22   20  23 1
            23    8  12 1
            24   14  16 2
            25   25  26 1
            26   25  27 2
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 1
            31   28  32 2
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 2
            36   34  37 2
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   37  41 1
            41   39  42 1
            42   40  43 1
            43   42  44 1
            44   42  45 1 #Down
            45   44  46 2
            46   44  47 1
            47   32  36 1
            48   38  40 2
            49   38  48 1
BRACKET     1    13.9300  -21.2100   13.9300  -12.9500
            1    31.1500  -12.9500   31.1500  -21.2100
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24
  REPEAT    1 
            2    32.6900  -21.9800   32.6900  -12.3200
            2    49.9100  -12.3200   49.9100  -21.9800
            2  y
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            2   41  42  43  44  45  46  47  48  49
  REPEAT    2 
///
ENTRY       D00362                      Drug
NAME        Lisinopril (USP);
            Lisinopril hydrate (JP18);
            Lisinopril dihydrate;
            Prinivil (TN);
            Zestril (TN)
FORMULA     C21H31N3O5. 2H2O
EXACT_MASS  441.2475
MOL_WEIGHT  441.5185
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144 2179
            ATC code: C09AA03
            Chemical structure group: DG00336
            Product (DG00336): D00362<JP/US>
            Product (mixture): D10268<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 83915-83-7
            PubChem: 7847428
            ChEBI: 6503
            LigandBox: D00362
ATOM        31
            1   N1y N    35.2006  -17.8564
            2   C1y C    36.3299  -18.6909
            3   C5a C    33.9897  -18.5524
            4   C1x C    35.6541  -16.5295
            5   C1x C    37.4720  -17.8812
            6   C6a C    36.3139  -20.0906
            7   C1c C    32.7788  -17.8504
            8   O5a O    33.9897  -19.9506
            9   C1x C    37.0595  -16.5467
            10  O6a O    37.5141  -20.8049
            11  O6a O    35.0922  -20.7744
            12  N1b N    31.5622  -18.5524
            13  C1b C    32.7788  -16.4524
            14  C1c C    30.3513  -17.8504
            15  C1b C    33.9897  -15.7564
            16  C1b C    29.1403  -18.5466
            17  C6a C    30.3513  -16.4524
            18  C1b C    33.9897  -14.3524
            19  C1b C    27.9294  -17.8504
            20  O6a O    31.5679  -15.7504
            21  O6a O    29.1403  -15.7504
            22  C1b C    32.7788  -13.6504
            23  C8y C    26.7185  -18.5466
            24  N1a N    31.5679  -14.3524
            25  C8x C    26.7185  -19.9447
            26  C8x C    25.5076  -17.8447
            27  C8x C    25.5076  -20.6466
            28  C8x C    24.2910  -18.5466
            29  C8x C    24.2910  -19.9447
            30  O0  O    41.5543  -17.3474
            31  O0  O    41.5543  -17.3474
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   25  27 2
            27   26  28 1
            28   27  29 1
            29    5   9 1
            30   28  29 2
BRACKET     1    39.6900  -18.2700   39.6900  -16.4500
            1    42.0000  -16.4500   42.0000  -18.2700
            1  2
  ORIGINAL  1   30
  REPEAT    1   31
///
ENTRY       D00363                      Drug
NAME        Lomustine (USP/INN);
            Gleostine (TN)
FORMULA     C9H16ClN3O2
EXACT_MASS  233.0931
MOL_WEIGHT  233.6952
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      Same as: C07079
            ATC code: L01AD02
            Product: D00363<US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Hodgkin's lymphoma [DS:H00007]
COMMENT     Nitrosourea
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 13010-47-4
            PubChem: 7847429
            ChEBI: 6520
            LigandBox: D00363
            NIKKAJI: J3.122D
ATOM        15
            1   C1y C    27.1232  -19.0393
            2   N1b N    28.3313  -19.7339
            3   C1x C    25.9152  -19.7339
            4   C1x C    27.1232  -17.6387
            5   C5a C    29.5394  -19.0335
            6   C1x C    24.7070  -19.0393
            7   C1x C    25.9152  -16.9441
            8   N1c N    30.7535  -19.7339
            9   O5a O    29.5394  -17.6387
            10  C1x C    24.7070  -17.6387
            11  C1b C    31.9616  -19.0335
            12  N2b N    30.7535  -21.1288
            13  C1b C    33.1698  -19.7339
            14  X   Cl   34.3779  -19.0335
            15  O3a O    29.5186  -21.8418
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 1
            14    7  10 1
            15   12  15 2
///
ENTRY       D00364                      Drug
NAME        Loratadine (JAN/USP/INN);
            Claritin (TN)
FORMULA     C22H23ClN2O2
EXACT_MASS  382.1448
MOL_WEIGHT  382.8832
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4490
            ATC code: R06AX13
            Product: D00364<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 79794-75-5
            PubChem: 7847430
            ChEBI: 6538
            LigandBox: D00364
            NIKKAJI: J23.749C
ATOM        27
            1   C1x C    14.9552  -13.2773
            2   C8y C    14.1108  -12.1647
            3   C8y C    14.4469  -10.8042
            4   C2y C    15.7114  -10.2245
            5   C1x C    16.3648  -13.3026
            6   C8y C    16.9683  -10.8485
            7   C8y C    17.2556  -12.2210
            8   C8x C    13.4370   -9.8331
            9   C8x C    12.0914  -10.2223
            10  C8y C    11.7553  -11.5828
            11  C8x C    12.7651  -12.5536
            12  C8x C    18.5904  -12.6593
            13  C8x C    19.6375  -11.7223
            14  C8x C    19.3504  -10.3498
            15  N5x N    18.0153   -9.9115
            16  C2y C    15.6631   -8.8458
            17  X   Cl   10.4237  -11.9675
            18  C1x C    16.8756   -8.1458
            19  C1x C    16.8756   -6.7458
            20  N1y N    15.6631   -6.0458
            21  C1x C    14.4507   -6.7458
            22  C1x C    14.4507   -8.1458
            23  C7a C    15.6628   -4.6201
            24  O6a O    14.4631   -3.9277
            25  O7a O    16.8880   -3.9123
            26  C1b C    18.0903   -4.6062
            27  C1a C    19.2739   -3.9225
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   10  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   16  22 1
            26   20  23 1
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       D00365                      Drug
NAME        Lorazepam (JP18/USP/INN);
            Ativan (TN)
FORMULA     C15H10Cl2N2O2
EXACT_MASS  320.0119
MOL_WEIGHT  321.1581
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03190  UGT2B7 substrate
              DG03187  UGT2B15 substrate
REMARK      Therapeutic category: 1124 1139
            ATC code: N05BA06
            Product: D00365<JP/US>
EFFICACY    Antianxiety, Anticonvulsant, Minor tranquilizer
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B15 [HSA:7366]
INTERACTION  
DBLINKS     CAS: 846-49-1
            PubChem: 7847431
            ChEBI: 6539
            LigandBox: D00365
            NIKKAJI: J3.337E
ATOM        21
            1   C2y C    19.5808  -11.8131
            2   C8y C    18.7361  -10.7001
            3   C8y C    19.0723   -9.3392
            4   N1x N    20.3372   -8.7593
            5   N2x N    20.9909  -11.8384
            6   C5x C    21.5946   -9.3835
            7   C1y C    21.8820  -10.7564
            8   C8x C    18.0621   -8.3678
            9   C8x C    16.7160   -8.7571
            10  C8y C    16.3798  -10.1180
            11  C8x C    17.3900  -11.0891
            12  O1a O    23.2172  -11.1948
            13  O5x O    22.6419   -8.4462
            14  X   Cl   15.0268  -10.5091
            15  C8y C    18.8591  -13.0128
            16  C8x C    17.4591  -13.0128
            17  C8x C    16.7591  -14.2252
            18  C8x C    17.4591  -15.4377
            19  C8x C    18.8591  -15.4377
            20  C8y C    19.5591  -14.2252
            21  X   Cl   20.9299  -14.2249
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14    6  13 2
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   20  21 1
///
ENTRY       D00366                      Drug
NAME        Lypressin (USAN/INN);
            Diapid (TN)
FORMULA     C46H65N13O12S2
EXACT_MASS  1055.4317
MOL_WEIGHT  1056.2182
SEQUENCE    Cys Tyr Phe Gln Asn Cys Pro Lys Gly-NH2 (Disulfide bridge: 1-6)
  TYPE      Peptide
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      Same as: C07105
            ATC code: H01BA03
EFFICACY    Antidiuretic, Vasoconstrictor, Arginine vasopressin receptor agonist
COMMENT     Vasopressin derivative
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     CAS: 50-57-7
            PubChem: 7847432
            ChEBI: 6603
            LigandBox: D00366
            NIKKAJI: J1.024C
ATOM        73
            1   N1y N    18.5426  -21.6684
            2   C1y C    18.9689  -22.9182
            3   C5a C    18.5426  -20.3485
            4   C1x C    17.2110  -21.6917
            5   C5a C    20.1137  -23.5782
            6   C1x C    17.9060  -23.7183
            7   C1y C    19.6874  -19.6827
            8   O5a O    17.3979  -19.6827
            9   C1x C    16.8256  -22.9592
            10  N1b N    21.2583  -22.9182
            11  O5a O    20.1137  -24.9098
            12  N1x N    19.6874  -18.3568
            13  C1x C    20.8263  -20.3485
            14  C1c C    22.4090  -23.5782
            15  C5x C    20.8380  -17.6970
            16  S3x S    21.9768  -19.6827
            17  C5a C    22.4090  -24.9098
            18  C1b C    23.5537  -22.9182
            19  C1y C    20.8380  -16.3711
            20  O5x O    21.9768  -18.3568
            21  S3x S    23.1214  -20.3485
            22  N1b N    23.5537  -25.5697
            23  O5a O    21.2583  -25.5697
            24  C1b C    24.6984  -23.5782
            25  N1x N    19.6874  -15.7111
            26  C1b C    21.9768  -15.7111
            27  C1x C    24.2662  -19.6827
            28  C1b C    24.6984  -24.9098
            29  C1b C    25.8490  -22.9182
            30  C5x C    19.6874  -14.3912
            31  C5a C    23.1214  -16.3711
            32  C1y C    25.4167  -20.3485
            33  C5a C    25.8490  -25.5697
            34  C1b C    26.9938  -23.5782
            35  C1y C    21.7082  -13.6612
            36  O5x O    18.5426  -13.7254
            37  N1a N    24.2662  -15.7111
            38  O5a O    23.1214  -17.6970
            39  C5x C    26.5615  -19.6827
            40  N1a N    25.4167  -21.6684
            41  N1a N    26.9938  -24.9098
            42  O5a O    25.8490  -26.8896
            43  N1a N    28.1384  -22.9182
            44  N1x N    23.5770  -14.3971
            45  C1b C    21.7256  -11.9324
            46  N1x N    27.7061  -20.3485
            47  O5x O    26.5615  -18.3568
            48  C5x C    25.4577  -13.6612
            49  C1b C    20.5925  -11.2492
            50  C1y C    28.8568  -19.6827
            51  C1y C    27.7295  -14.3971
            52  O5x O    25.4694  -12.3413
            53  C5a C    19.4362  -11.8973
            54  C1b C    30.0014  -20.3485
            55  C5x C    28.8568  -18.3568
            56  C1b C    29.0086  -13.7313
            57  N1x N    27.7061  -17.4170
            58  N1a N    18.2974  -11.2199
            59  O5a O    19.4886  -13.2232
            60  C8y C    31.1462  -19.6827
            61  O5x O    30.0014  -17.6970
            62  C8y C    30.2118  -14.3270
            63  C8x C    32.2851  -20.3425
            64  C8x C    31.1403  -18.3511
            65  C8x C    30.2118  -15.6528
            66  C8x C    31.3623  -13.6669
            67  C8x C    33.4356  -19.6827
            68  C8x C    32.2851  -17.6970
            69  C8x C    31.3623  -16.3127
            70  C8x C    32.5012  -14.3270
            71  C8y C    33.4356  -18.3511
            72  C8x C    32.5012  -15.6528
            73  O1a O    34.5804  -17.6970
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 2
            38   32  39 1
            39   32  40 1
            40   33  41 1
            41   33  42 2
            42   34  43 1
            43   35  44 1
            44   35  45 1
            45   39  46 1
            46   39  47 2
            47   44  48 1
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   48  52 2
            52   49  53 1
            53   50  54 1
            54   50  55 1
            55   51  56 1
            56   51  57 1
            57   53  58 1
            58   53  59 2
            59   54  60 1
            60   55  61 2
            61   56  62 1
            62   60  63 2
            63   60  64 1
            64   62  65 2
            65   62  66 1
            66   63  67 1
            67   64  68 2
            68   65  69 1
            69   66  70 2
            70   67  71 2
            71   69  72 2
            72   71  73 1
            73    6   9 1
            74   55  57 1
            75   68  71 1
            76   70  72 1
///
ENTRY       D00367                      Drug
NAME        Mazindol (JAN/USP/INN);
            Sanorex (TN)
FORMULA     C16H13ClN2O
EXACT_MASS  284.0716
MOL_WEIGHT  284.7402
CLASS       Gastrointestinal agent
             DG01705  Anoretic
REMARK      Therapeutic category: 1190
            ATC code: A08AA05
            Product: D00367<JP>
EFFICACY    Appetite suppressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 22232-71-9
            PubChem: 7847433
            ChEBI: 6702
            LigandBox: D00367
            NIKKAJI: J11.418I
ATOM        20
            1   C1z C    26.5010  -18.0774
            2   N1y N    27.3416  -16.9509
            3   C8y C    25.1586  -17.6397
            4   C8y C    26.5010  -19.4315
            5   O1a O    27.9369  -18.5735
            6   C2y C    26.5127  -15.7895
            7   C1x C    28.6957  -16.5132
            8   C8y C    25.1645  -16.2272
            9   C8x C    23.9329  -18.3342
            10  C8x C    25.3278  -20.0969
            11  C8x C    27.6742  -20.0969
            12  N2x N    27.3532  -14.6454
            13  C1x C    28.7014  -15.0890
            14  C8x C    23.9387  -15.5151
            15  C8x C    22.7188  -17.6280
            16  C8x C    25.3278  -21.4510
            17  C8x C    27.6742  -21.4510
            18  C8x C    22.7247  -16.2155
            19  C8y C    26.5010  -22.1280
            20  X   Cl   26.5010  -23.5346
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   16  19 2
            19   19  20 1
            20    6   8 1
            21   12  13 1
            22   15  18 1
            23   17  19 1
///
ENTRY       D00368                      Drug
NAME        Mebendazole (JAN/USP/INN);
            Vermox (TN)
FORMULA     C16H13N3O3
EXACT_MASS  295.0957
MOL_WEIGHT  295.2927
REMARK      Therapeutic category: 6429
            ATC code: P02CA01
            Product: D00368<JP/US>
EFFICACY    Anthelmintic
  DISEASE   Gastrointestinal infection, hookworm [DS:H01092]
            Gastrointestinal infection, roundworm [DS:H01090]
            Gastrointestinal infection, pinworm [DS:H01091]
            Gastrointestinal infection, whipworm [DS:H01046]
COMMENT     Benzimidazole derivative
TARGET      tubulin alpha [KO:K07374]
            tubulin beta [KO:K07375]
INTERACTION  
DBLINKS     CAS: 31431-39-7
            PubChem: 7847434
            ChEBI: 6704
            PDB-CCD: V95
            LigandBox: D00368
            NIKKAJI: J2.773A
ATOM        22
            1   C8y C    19.0400  -16.8000
            2   C8y C    19.0400  -15.3300
            3   C8x C    17.8500  -17.4300
            4   N5x N    20.3700  -17.2200
            5   N4x N    20.3700  -14.9100
            6   C8x C    17.8500  -14.6300
            7   C8y C    16.5900  -16.8000
            8   C8y C    21.2100  -16.0300
            9   C8x C    16.5900  -15.3300
            10  C5a C    15.4000  -17.4300
            11  C8y C    14.2100  -16.7300
            12  O5a O    15.4000  -18.9000
            13  C8x C    13.0200  -17.4300
            14  C8x C    14.2100  -15.3300
            15  C8x C    11.9000  -16.8000
            16  C8x C    13.0200  -14.6300
            17  C8x C    11.9000  -15.3300
            18  N1b N    22.5400  -16.0300
            19  C7a C    23.2500  -17.2366
            20  O7a O    24.6400  -17.2250
            21  O6a O    22.5647  -18.4464
            22  C1a C    25.3479  -18.4279
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    5   8 1
            18    7   9 1
            19   16  17 1
            20    8  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
///
ENTRY       D00369                      Drug
NAME        Melphalan (JP18/USP/INN);
            Alkeran (TN)
FORMULA     C13H18Cl2N2O2
EXACT_MASS  304.0745
MOL_WEIGHT  305.2002
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C07122
            Therapeutic category: 4219
            ATC code: L01AA03
            Chemical structure group: DG00676
            Product (DG00676): D00369<JP/US> D08173<US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Multiple myeloma [DS:H00010]
            Carcinoma of the ovary [DS:H00027]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 148-82-3
            PubChem: 7847435
            ChEBI: 28876
            LigandBox: D00369
            NIKKAJI: J2.962I
ATOM        19
            1   C8y C    24.0484  -21.2669
            2   N1c N    25.2588  -21.9595
            3   C8x C    22.8382  -21.9595
            4   C8x C    24.0484  -19.8647
            5   C1b C    25.2588  -23.3618
            6   C1b C    26.4750  -21.2669
            7   C8x C    21.6220  -21.2669
            8   C8x C    22.8382  -19.1606
            9   C8y C    21.6279  -19.8763
            10  C1b C    20.4175  -19.1723
            11  C1c C    19.2073  -19.8763
            12  C6a C    17.9911  -19.1723
            13  N1a N    19.2073  -21.2729
            14  O6a O    16.7866  -19.8763
            15  O6a O    17.9911  -17.7699
            16  C1b C    26.4782  -19.8929
            17  X   Cl   27.7035  -19.1890
            18  C1b C    24.0287  -24.0718
            19  X   Cl   24.0283  -25.4754
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    8   9 1
            16    6  16 1
            17   16  17 1
            18    5  18 1
            19   18  19 1
///
ENTRY       D00370                      Drug
NAME        Temazepam (USP/INN);
            Restoril (TN)
FORMULA     C16H13ClN2O2
EXACT_MASS  300.0666
MOL_WEIGHT  300.7396
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      Same as: C07125
            ATC code: N05CD07
            Product: D00370<US>
EFFICACY    Minor tranquilizer
  DISEASE   Insomnia [DS:H01609]
COMMENT     Temazepam is metabolite of Diazepam.
            Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 846-50-4
            PubChem: 7847436
            ChEBI: 9435
            LigandBox: D00370
            NIKKAJI: J7.138B
ATOM        21
            1   C2y C    17.3534   -8.3394
            2   C8y C    16.5113   -7.2298
            3   C8y C    16.8465   -5.8730
            4   N1y N    18.1075   -5.2949
            5   N2x N    18.7592   -8.3646
            6   C5x C    19.3611   -5.9172
            7   C1y C    19.6476   -7.2859
            8   C8x C    15.8394   -4.9046
            9   C8x C    14.4974   -5.2927
            10  C8y C    14.1622   -6.6495
            11  C8x C    15.1693   -7.6176
            12  O1a O    20.9788   -7.7230
            13  O5x O    20.4052   -4.9828
            14  X   Cl   12.7974   -7.0439
            15  C8y C    16.7189   -9.5891
            16  C8x C    15.3173   -9.5891
            17  C8x C    14.6173  -10.8016
            18  C8x C    15.3173  -12.0140
            19  C8x C    16.7189  -12.0140
            20  C8x C    17.4189  -10.8016
            21  C1a C    18.1075   -3.8949
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14    6  13 2
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    4  21 1
///
ENTRY       D00371                      Drug
NAME        Theophylline (JP18);
            Elixophyllin (TN);
            Quibron-t (TN);
            Theo-24 (TN);
            Theodur G (TN);
            Theolair (TN);
            Uniphyl (TN)
FORMULA     C7H8N4O2
EXACT_MASS  180.0647
MOL_WEIGHT  180.164
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Same as: C07130
            Therapeutic category: 2251
            ATC code: R03DA04
            Chemical structure group: DG01061
            Product (DG01061): D00371<JP/US>
EFFICACY    Bronchodilator, Phosphodiesterase inhibitor
  DISEASE   Chronic asthma [DS:H00079]
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 58-55-9
            PubChem: 7847437
            ChEBI: 28177
            PDB-CCD: TEP
            LigandBox: D00371
            NIKKAJI: J2.333G
ATOM        13
            1   C8y C    24.1848  -17.2082
            2   C8y C    24.1848  -18.6318
            3   C8y C    25.3867  -16.5023
            4   N4x N    22.8837  -16.7764
            5   N4y N    25.3867  -19.3144
            6   N5x N    22.8837  -19.0636
            7   N4y N    26.6061  -17.2374
            8   O5x O    25.3867  -15.1253
            9   C8x C    22.0669  -17.9317
            10  C8y C    26.6061  -18.5794
            11  C1a C    25.3867  -20.7440
            12  C1a C    27.8547  -16.5606
            13  O5x O    27.8547  -19.2794
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
///
ENTRY       D00372                      Drug
NAME        Thiabendazole (USP);
            Tiabendazole (JAN/INN);
            Mintezol (TN)
FORMULA     C10H7N3S
EXACT_MASS  201.0361
MOL_WEIGHT  201.2477
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C07131
            ATC code: D01AC06 P02CA02
EFFICACY    Anthelmintic, Antifungal
COMMENT     Benzimidazole derivative
INTERACTION  
DBLINKS     CAS: 148-79-8
            PubChem: 7847438
            ChEBI: 45979
            PDB-CCD: TMG
            LigandBox: D00372
            NIKKAJI: J2.961K
ATOM        14
            1   C8y C    19.1100  -16.1700
            2   C8y C    20.5100  -16.1700
            3   N4x N    18.2700  -15.0500
            4   N5x N    18.2700  -17.2900
            5   C8x C    21.3500  -15.0500
            6   N5x N    21.3500  -17.2900
            7   C8y C    16.9400  -15.4700
            8   C8y C    16.9400  -16.8700
            9   S2x S    22.6800  -15.4700
            10  C8x C    22.6800  -16.8700
            11  C8x C    15.7500  -14.7700
            12  C8x C    15.7500  -17.5700
            13  C8x C    14.5600  -15.4700
            14  C8x C    14.5600  -16.8700
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 2
            13   12  14 2
            14    7   8 2
            15    9  10 1
            16   13  14 1
///
ENTRY       D00373                      Drug
NAME        Thioridazine (USP/INN);
            Mellaril-S (TN)
FORMULA     C21H26N2S2
EXACT_MASS  370.1537
MOL_WEIGHT  370.5745
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AC02
            Chemical structure group: DG00882
            Product (DG00882): D00798<US>
EFFICACY    Antipsychotic, Sedative-hypnotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 50-52-2
            PubChem: 7847439
            ChEBI: 9566
            LigandBox: D00373
            NIKKAJI: J4.104A
ATOM        25
            1   N1y N    23.3391  -17.9395
            2   C8y C    22.1103  -18.6357
            3   C8y C    24.5503  -18.6591
            4   C1b C    23.3391  -16.5293
            5   C8y C    22.1103  -20.0340
            6   C8x C    20.8934  -17.9395
            7   C8y C    24.5503  -20.0165
            8   C8x C    25.7612  -17.9570
            9   C1b C    24.5503  -15.8332
            10  S2x S    23.3391  -20.7304
            11  C8x C    20.8934  -20.7304
            12  C8x C    19.6880  -18.6591
            13  C8x C    25.7612  -20.7127
            14  C8y C    26.9900  -18.6708
            15  C1y C    24.5503  -14.4172
            16  C8x C    19.6880  -20.0165
            17  C8x C    26.9900  -19.9931
            18  N1y N    25.7789  -13.6976
            19  C1x C    23.3391  -13.7151
            20  C1x C    25.7612  -12.2934
            21  C1a C    26.9958  -14.3821
            22  C1x C    23.3391  -12.3168
            23  C1x C    24.5503  -11.6147
            24  S2a S    28.2171  -17.9641
            25  C1a C    29.4345  -18.6686
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7  10 1
            24   12  16 1
            25   14  17 1
            26   22  23 1
            27   14  24 1
            28   24  25 1
///
ENTRY       D00374                      Drug
NAME        Thiothixene (USP);
            Tiotixene (JAN);
            Navane (TN)
FORMULA     C23H29N3O2S2
EXACT_MASS  443.1701
MOL_WEIGHT  443.6253
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
REMARK      ATC code: N05AF04
            Chemical structure group: DG00895
            Product (DG00895): D00374<US>
EFFICACY    Antipsychotic, Dopamine receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Thioxanthene derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 5591-45-7
            PubChem: 7847440
            ChEBI: 9571
            LigandBox: D00374
            NIKKAJI: J921K
ATOM        30
            1   C8x C    15.4000  -17.1500
            2   C8x C    15.4000  -18.5500
            3   C8x C    16.6124  -19.2500
            4   C8y C    17.8249  -18.5500
            5   C8y C    17.8249  -17.1500
            6   C8x C    16.6124  -16.4500
            7   S2x S    19.0373  -19.2500
            8   C8y C    20.2497  -18.5500
            9   C8y C    20.2497  -17.1500
            10  C8y C    19.0373  -16.4500
            11  C8x C    21.4622  -19.2500
            12  C8x C    22.6746  -18.5500
            13  C8y C    22.6746  -17.1500
            14  C8x C    21.4622  -16.4500
            15  C2b C    19.0373  -15.0500
            16  C1b C    20.2518  -14.3488
            17  C1b C    20.2518  -12.9488
            18  N1y N    21.4473  -12.2584
            19  C1x C    22.6356  -12.9445
            20  C1x C    23.8480  -12.2445
            21  N1y N    23.8480  -10.8445
            22  C1x C    22.6597  -10.1584
            23  C1x C    21.4473  -10.8584
            24  C1a C    25.0744  -10.1362
            25  S4a S    23.8911  -16.4477
            26  N1c N    25.0886  -17.1392
            27  O3c O    24.8810  -15.4577
            28  O3c O    22.9011  -15.4577
            29  C1a C    26.2749  -16.4543
            30  C1a C    25.0887  -18.5497
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
            32   26  29 1
            33   26  30 1
///
ENTRY       D00375                      Drug
NAME        Mephenytoin (USP/INN);
            Mesantoin (TN)
FORMULA     C12H14N2O2
EXACT_MASS  218.1055
MOL_WEIGHT  218.2518
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      ATC code: N03AB04
EFFICACY    Anticonvulsant
COMMENT     Hydantoin derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 50-12-4
            PubChem: 7847441
            ChEBI: 6757
            LigandBox: D00375
            NIKKAJI: J4.097E
ATOM        16
            1   C1z C    20.8941  -17.2706
            2   C5x C    19.4767  -17.2762
            3   N1x N    21.3729  -15.9550
            4   N1y N    19.1015  -15.9329
            5   O5x O    18.6308  -18.4135
            6   C5x C    20.2356  -15.1090
            7   C1a C    17.7859  -15.4541
            8   O5x O    20.2300  -13.6917
            9   C8y C    22.2941  -17.2706
            10  C8x C    22.9937  -18.4823
            11  C8x C    24.3937  -18.4824
            12  C8x C    25.0937  -17.2699
            13  C8x C    24.3941  -16.0582
            14  C8x C    22.9941  -16.0581
            15  C1b C    20.8941  -18.6706
            16  C1a C    19.6477  -19.3902
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 2
            8     4   6 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    1  15 1
            17   15  16 1
///
ENTRY       D00376                      Drug
NAME        Meprobamate (JAN/USP/INN);
            Equanil (TN);
            Miltown (TN)
FORMULA     C9H18N2O4
EXACT_MASS  218.1267
MOL_WEIGHT  218.2502
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG02007  Antianxiety, carbamate derivatives
REMARK      ATC code: N05BC01
            Product: D00376<US>
EFFICACY    Antianxiety, Sedative-hypnotic
COMMENT     Carbamate derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 57-53-4
            PubChem: 7847442
            ChEBI: 6761
            LigandBox: D00376
            NIKKAJI: J4.475J
ATOM        15
            1   C1d C    25.7132  -18.3690
            2   C1b C    26.9190  -17.6699
            3   C1b C    24.5072  -17.6699
            4   C1b C    25.7132  -19.7615
            5   C1a C    25.6723  -16.8951
            6   O7a O    28.1309  -18.3690
            7   O7a O    23.3012  -18.3690
            8   C1b C    24.5072  -20.4606
            9   C7a C    29.3369  -17.6699
            10  C7a C    22.0952  -17.6699
            11  C1a C    24.5072  -21.8530
            12  N1a N    29.3369  -16.2775
            13  O6a O    30.5429  -18.3690
            14  N1a N    20.8833  -18.3690
            15  O6a O    22.0952  -16.2775
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
///
ENTRY       D00377                      Drug
NAME        Mesalamine (USP);
            Mesalazine (JP18/INN);
            Apriso (TN);
            Asacol (TN);
            Canasa (TN);
            Delzicol (TN);
            Lialda (TN);
            Mesalamine (TN);
            Pentasa (TN);
            Rowasa (TN);
            Sfrowasa (TN)
FORMULA     C7H7NO3
EXACT_MASS  153.0426
MOL_WEIGHT  153.1354
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C07138
            Therapeutic category: 2399
            ATC code: A07EC02
            Product: D00377<JP/US>
EFFICACY    Anti-inflammatory
  DISEASE   Ulcerative colitis [DS:H01466]
COMMENT     Aalicylic acid derivative
INTERACTION  
DBLINKS     CAS: 89-57-6
            PubChem: 7847443
            ChEBI: 6775
            LigandBox: D00377
            NIKKAJI: J32.511B
ATOM        11
            1   C8y C    17.4300  -17.9200
            2   C8x C    17.4300  -16.5200
            3   C8y C    18.6900  -15.8200
            4   C8y C    19.8800  -16.5200
            5   C8x C    19.8800  -17.9200
            6   C8x C    18.6900  -18.6200
            7   C6a C    18.6900  -14.4200
            8   O6a O    17.4300  -13.7200
            9   O6a O    19.8800  -13.7900
            10  N1a N    16.2400  -18.6200
            11  O1a O    21.0700  -15.8200
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    1  10 1
            11    4  11 1
///
ENTRY       D00378                      Drug
NAME        Timolol (USAN);
            Timolol hemihydrate;
            Betimol (TN)
FORMULA     (C13H24N4O3S)2. H2O
EXACT_MASS  650.3244
MOL_WEIGHT  650.8546
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AA06 S01ED01
            Chemical structure group: DG00306
            Product (DG00306): D00378<US> D00603<JP/US>
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 91524-16-2
            PubChem: 7847444
            ChEBI: 60787
            LigandBox: D00378
            NIKKAJI: J2.194.224C
ATOM        43
            1   O0  O    28.1400  -21.7700
            2   C1b C    17.2200  -20.1600
            3   C1c C    18.4100  -20.8600
            4   O2a O    16.0300  -20.8600
            5   C1b C    19.6000  -20.1600
            6   N1b N    20.7900  -20.8600
            7   C1d C    21.9800  -20.1600
            8   C1a C    23.2400  -20.8600
            9   C1a C    21.9800  -18.7600
            10  C1a C    23.2400  -19.4600
            11  O1a O    18.4100  -22.2600
            12  C8y C    16.0300  -22.2600
            13  C8y C    14.9100  -23.1700
            14  N5x N    15.3300  -24.4300
            15  S2x S    16.7300  -24.4300
            16  N5x N    17.1500  -23.1700
            17  O2x O    11.2000  -21.0000
            18  C1x C    11.2000  -22.4700
            19  C1x C    12.3900  -23.1700
            20  N1y N    13.6500  -22.4700
            21  C1x C    13.6500  -21.0000
            22  C1x C    12.3900  -20.3000
            23  C1b C    17.2200  -20.1600
            24  C1c C    18.4100  -20.8600
            25  C1b C    19.6000  -20.1600
            26  N1b N    20.7900  -20.8600
            27  C1d C    21.9800  -20.1600
            28  C1a C    23.2400  -20.8600
            29  C1a C    21.9800  -18.7600
            30  C1a C    23.2400  -19.4600
            31  O1a O    18.4100  -22.2600
            32  O2a O    16.0300  -20.8600
            33  C8y C    16.0300  -22.2600
            34  C8y C    14.9100  -23.1700
            35  N5x N    15.3300  -24.4300
            36  S2x S    16.7300  -24.4300
            37  N5x N    17.1500  -23.1700
            38  N1y N    13.6500  -22.4700
            39  C1x C    12.3900  -23.1700
            40  C1x C    11.2000  -22.4700
            41  O2x O    11.2000  -21.0000
            42  C1x C    12.3900  -20.3000
            43  C1x C    13.6500  -21.0000
BOND        44
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     3  11 1 #Down
            10    4  12 1
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 1
            15   12  16 2
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   17  22 1
            22   20  13 1
            23   23  24 1
            24   23  32 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   27  29 1
            30   27  30 1
            31   24  31 1 #Down
            32   32  33 1
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 1
            37   33  37 2
            38   41  40 1
            39   40  39 1
            40   39  38 1
            41   38  43 1
            42   43  42 1
            43   41  42 1
            44   38  34 1
BRACKET     1    10.5000  -25.2000   10.5000  -17.1500
            1    25.0600  -17.1500   25.0600  -25.2000
            1  2
  ORIGINAL  1    2   3   5   6   7   8   9  10  11   4  12  13  14  15  16  20
            1   19  18  17  22  21
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39  40  41  42  43
///
ENTRY       D00379                      Drug
NAME        Tolazamide (JAN/USP/INN);
            Tolinase (TN)
FORMULA     C14H21N3O3S
EXACT_MASS  311.1304
MOL_WEIGHT  311.3998
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB05
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Type II diabetes mellitus [DS:H00409]
COMMENT     Sulfonylurea
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 1156-19-0
            PubChem: 7847445
            ChEBI: 9613
            LigandBox: D00379
            NIKKAJI: J3.663C
ATOM        21
            1   C8y C    15.9600  -16.6600
            2   C8x C    15.9600  -18.0600
            3   C8x C    14.7700  -18.7600
            4   C8y C    13.4400  -18.0600
            5   C8x C    13.4400  -16.6600
            6   C8x C    14.7700  -15.9600
            7   C1a C    12.2500  -18.7600
            8   S4a S    17.1500  -15.9600
            9   N1b N    18.3400  -16.6600
            10  C5a C    19.5300  -15.9600
            11  N1b N    20.7200  -16.6600
            12  N1y N    21.9100  -15.9600
            13  O5a O    19.5300  -14.5600
            14  O3c O    16.1700  -14.9800
            15  O3c O    18.1300  -14.9800
            16  C1x C    21.9100  -14.5600
            17  C1x C    23.0300  -13.5800
            18  C1x C    24.3600  -13.9300
            19  C1x C    24.9900  -15.2600
            20  C1x C    24.3600  -16.5200
            21  C1x C    23.0300  -16.8000
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14    8  14 2
            15    8  15 2
            16   18  19 1
            17   16  12 1
            18   19  20 1
            19   17  18 1
            20   12  21 1
            21   16  17 1
            22   20  21 1
///
ENTRY       D00380                      Drug
NAME        Tolbutamide (JP18/USP/INN);
            Orinase (TN)
FORMULA     C12H18N2O3S
EXACT_MASS  270.1038
MOL_WEIGHT  270.3479
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      Same as: C07148
            ATC code: A10BB03 V04CA01
            Chemical structure group: DG00115
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Non-insulin-dependent diabetes mellitus, type II [DS:H00409]
COMMENT     Sulfonylurea
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 64-77-7
            PubChem: 7847446
            ChEBI: 27999
            LigandBox: D00380
            NIKKAJI: J1.406K
ATOM        18
            1   C8y C    33.3200  -19.6700
            2   S4a S    34.4400  -18.9700
            3   C8x C    32.0600  -19.0400
            4   C8x C    33.3200  -21.0700
            5   N1b N    35.9800  -19.7400
            6   O3c O    35.2800  -17.7800
            7   O3c O    33.4600  -17.7100
            8   C8x C    30.8700  -19.6700
            9   C8x C    32.1300  -21.7700
            10  C5a C    37.1000  -19.0400
            11  C8y C    30.8700  -21.0700
            12  N1b N    38.3600  -19.6700
            13  O5a O    37.1000  -17.6400
            14  C1a C    29.6800  -21.7700
            15  C1b C    39.4800  -18.9700
            16  C1b C    40.6700  -19.6000
            17  C1b C    41.7900  -18.9000
            18  C1a C    42.9100  -19.5300
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  11 2
///
ENTRY       D00381                      Drug
NAME        Tolnaftate (JP18/USP/INN);
            Separin (TN);
            Tinactin (TN)
FORMULA     C19H17NOS
EXACT_MASS  307.1031
MOL_WEIGHT  307.4094
REMARK      Therapeutic category: 2659
            ATC code: D01AE18
            Product: D00381<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Thiocarbamate
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 2398-96-1
            PubChem: 7847447
            ChEBI: 9620
            LigandBox: D00381
            NIKKAJI: J4.423G
ATOM        22
            1   C8y C    29.1650  -16.5497
            2   C8y C    29.1650  -17.9549
            3   C8x C    27.9463  -15.8499
            4   C8x C    30.3837  -15.8499
            5   C8x C    27.9522  -18.6487
            6   C8x C    30.3779  -18.6546
            7   C8x C    26.7393  -16.5497
            8   C8x C    31.5966  -16.5497
            9   C8y C    26.7452  -17.9489
            10  C8x C    31.5907  -17.9606
            11  O2a O    25.5324  -18.6487
            12  C2c C    24.3138  -17.9549
            13  N1c N    23.1068  -18.6487
            14  S0  S    24.3138  -16.5554
            15  C8y C    21.8938  -17.9549
            16  C1a C    23.1068  -20.0481
            17  C8x C    20.6868  -18.6546
            18  C8x C    21.8997  -16.5612
            19  C8y C    19.4740  -17.9549
            20  C8x C    20.6927  -15.8499
            21  C8x C    19.4740  -16.5554
            22  C1a C    18.2613  -18.6546
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   19  22 1
            22    7   9 2
            23    8  10 1
            24   20  21 1
///
ENTRY       D00382                      Drug
NAME        Torsemide (USP);
            Torasemide (JAN/INN);
            Demadex (TN);
            Luprac (TN)
FORMULA     C16H20N4O3S
EXACT_MASS  348.1256
MOL_WEIGHT  348.42
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01747  Furosemide type diuretic
             DG01748  Loop diuretic
              DG01747  Furosemide type diuretic
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2139
            ATC code: C03CA04
            Chemical structure group: DG00273
            Product (DG00273): D00382<JP/US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     loop diuretic
            Sulfonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 56211-40-6
            PubChem: 7847448
            ChEBI: 9637
            LigandBox: D00382
            NIKKAJI: J11.135J
ATOM        24
            1   C8y C    26.1216  -19.9949
            2   C8y C    27.3390  -19.3074
            3   S4a S    24.9155  -19.3074
            4   C8x C    26.1156  -21.3989
            5   N1b N    27.3974  -17.8975
            6   C8x C    28.5510  -20.0066
            7   N1b N    23.7036  -20.0066
            8   O3c O    25.9060  -18.3054
            9   O3c O    23.9135  -18.3054
            10  N5x N    27.3274  -22.1097
            11  C8y C    28.5393  -17.1867
            12  C8x C    28.5451  -21.4106
            13  C5a C    22.4919  -19.3132
            14  C8x C    28.5393  -15.7884
            15  C8x C    29.7453  -17.8916
            16  N1b N    21.2800  -20.0123
            17  O5a O    22.4860  -17.9149
            18  C8y C    29.7453  -15.0952
            19  C8x C    30.9571  -17.1926
            20  C1c C    20.0799  -19.3191
            21  C8x C    30.9571  -15.7943
            22  C1a C    29.7453  -13.6969
            23  C1a C    18.8681  -20.0182
            24  C1a C    20.0740  -17.9208
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1
            24   10  12 2
            25   19  21 2
///
ENTRY       D00383                      Drug
NAME        Trandolapril (JAN/USP/INN);
            Mavik (TN)
FORMULA     C24H34N2O5
EXACT_MASS  430.2468
MOL_WEIGHT  430.5372
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144
            ATC code: C09AA10
            Product: D00383<JP/US>
            Product (mixture): D10282<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Trandolaprilat [CPD:C21515]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 87679-37-6
            PubChem: 7847449
            ChEBI: 9649
            LigandBox: D00383
            NIKKAJI: J33.158I
ATOM        31
            1   N1y N    28.3850  -18.5792
            2   C1y C    29.6683  -19.1392
            3   C1y C    28.5425  -17.1850
            4   C5a C    27.1775  -19.2850
            5   C1y C    30.6075  -18.1008
            6   C1x C    30.1000  -20.4692
            7   C1x C    29.9134  -16.8933
            8   C6a C    28.5308  -15.7792
            9   C1c C    25.9642  -18.5850
            10  O5a O    27.1834  -20.6850
            11  C1x C    31.9784  -18.3984
            12  C1x C    31.4709  -20.7667
            13  O6a O    29.7326  -15.0675
            14  O6a O    27.3116  -15.0908
            15  N1b N    24.7508  -19.2850
            16  C1a C    25.9699  -17.1850
            17  C1x C    32.4042  -19.7284
            18  C1c C    23.5432  -18.5909
            19  C1b C    22.3300  -19.2967
            20  C7a C    23.5375  -17.1909
            21  C1b C    21.1167  -18.6083
            22  O7a O    24.7508  -16.4909
            23  O6a O    22.3183  -16.4966
            24  C8y C    19.9092  -19.2967
            25  C1b C    24.7450  -15.0908
            26  C8x C    19.9092  -20.7084
            27  C8x C    18.7074  -18.6083
            28  C1a C    23.5317  -14.3966
            29  C8x C    18.7074  -21.4141
            30  C8x C    17.4883  -19.2967
            31  C8x C    17.4883  -20.7084
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 2
            29   27  30 1
            30   29  31 1
            31    5   7 1
            32   12  17 1
            33   30  31 2
///
ENTRY       D00384                      Drug
NAME        Triacetin (USP/INN);
            Enzactin (TN)
FORMULA     C9H14O6
EXACT_MASS  218.079
MOL_WEIGHT  218.2039
EFFICACY    Antifungal, Food additive
DBLINKS     CAS: 102-76-1
            PubChem: 7847450
            ChEBI: 9661
            LigandBox: D00384
            NIKKAJI: J5.010E
ATOM        15
            1   C1c C    25.5617  -18.2527
            2   C1b C    26.7581  -17.5524
            3   C1b C    24.3478  -17.5290
            4   O7a O    25.5617  -19.6591
            5   O7a O    26.7522  -16.1693
            6   O7a O    23.1281  -18.2236
            7   C7a C    26.7755  -20.3654
            8   C7a C    27.9545  -15.4689
            9   C7a C    21.9141  -17.5057
            10  C1a C    26.8281  -21.7778
            11  O6a O    27.9953  -19.6651
            12  C1a C    27.9545  -14.0799
            13  O6a O    29.1567  -16.1576
            14  C1a C    20.6943  -18.1943
            15  O6a O    21.8791  -16.0992
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2
///
ENTRY       D00385                      Drug
NAME        Triamcinolone (JP18/USP/INN);
            Aristocort (TN);
            Kenacort (TN)
FORMULA     C21H27FO6
EXACT_MASS  394.1792
MOL_WEIGHT  394.4339
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2454
            ATC code: A01AC01 C05AA12 D07AB09 D07XB02 H02AB08 R01AD11 R03BA06 S01BA05
            Chemical structure group: DG00010
            Product (DG00010): D00385<JP> D00983<JP/US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 124-94-7
            PubChem: 7847451
            ChEBI: 9667
            LigandBox: D00385
            NIKKAJI: J2.508I
ATOM        28
            1   C2x C    14.0000  -26.6700
            2   C5x C    14.0000  -28.0700
            3   C2x C    15.2124  -28.7700
            4   C2y C    16.4249  -28.0700
            5   C1z C    16.4249  -26.6700
            6   C2x C    15.2124  -25.9700
            7   C1x C    17.6373  -28.7700
            8   C1x C    18.8497  -28.0700
            9   C1y C    18.8497  -26.6700
            10  C1z C    17.6373  -25.9700
            11  C1y C    20.0622  -25.9700
            12  C1z C    20.0622  -24.5700
            13  C1x C    18.8497  -23.8700
            14  C1y C    17.6373  -24.5700
            15  C1x C    22.4870  -25.9700
            16  C1y C    22.4870  -24.5700
            17  C1z C    21.2746  -23.8700
            18  O5x O    12.7876  -28.7700
            19  C1a C    16.4249  -25.2700
            20  X   F    17.6373  -27.3700
            21  O1a O    16.4269  -23.8712
            22  C1a C    20.0622  -23.1700
            23  C5a C    21.2746  -22.1900
            24  O1a O    22.6970  -22.9600
            25  O1a O    23.6866  -23.8773
            26  O5a O    22.4911  -21.4877
            27  C1b C    20.0662  -21.4923
            28  O1a O    18.8727  -22.1816
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   23  26 2
            30   23  27 1
            31   27  28 1
///
ENTRY       D00386                      Drug
NAME        Triamterene (JP18/USP/INN);
            Dyrenium (TN)
FORMULA     C12H11N7
EXACT_MASS  253.1076
MOL_WEIGHT  253.2626
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
             DG01885  Potassium-sparing diuretic
REMARK      Therapeutic category: 2133
            ATC code: C03DB02
            Product: D00386<JP/US>
            Product (mixture): D10269<US>
EFFICACY    Diuretic, Aldosterone antagonist, Epithelial sodium channel blocker
COMMENT     potassium-sparing diuretic
TARGET      SCNN1 [HSA:6337 6338 6340] [KO:K04824 K04825 K04827]
            NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 396-01-0
            PubChem: 7847452
            ChEBI: 9671
            PDB-CCD: DX2
            LigandBox: D00386
            NIKKAJI: J2.040K
ATOM        19
            1   C8y C    23.7354  -19.6412
            2   C8y C    23.7354  -18.2292
            3   N5x N    24.9550  -20.3298
            4   N5x N    22.5099  -20.3357
            5   N5x N    24.9374  -17.5347
            6   C8y C    22.5216  -17.5407
            7   C8y C    26.1512  -19.6412
            8   C8y C    21.2962  -19.6412
            9   C8y C    26.1512  -18.2292
            10  N5x N    21.2962  -18.2409
            11  N1a N    22.5216  -16.1459
            12  N1a N    27.3649  -20.3298
            13  N1a N    20.0826  -20.3531
            14  C8y C    27.3532  -17.5114
            15  C8x C    27.3765  -16.1402
            16  C8x C    28.5961  -18.2116
            17  C8x C    28.5904  -15.4399
            18  C8x C    29.8040  -17.5114
            19  C8x C    29.8274  -16.1226
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    7   9 1
            20    8  10 2
            21   18  19 1
///
ENTRY       D00387                      Drug
NAME        Triazolam (JP18/USP/INN);
            Halcion (TN)
FORMULA     C17H12Cl2N4
EXACT_MASS  342.0439
MOL_WEIGHT  343.21
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1124
            ATC code: N05CD05
            Product: D00387<JP/US>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 28911-01-5
            PubChem: 7847453
            ChEBI: 9674
            LigandBox: D00387
            NIKKAJI: J9.291F
ATOM        23
            1   C2y C    22.2631  -15.9778
            2   C8y C    21.4204  -14.7974
            3   C8y C    21.7559  -13.4397
            4   N4y N    23.0177  -12.8611
            5   N2x N    23.6699  -15.9330
            6   C8y C    24.2722  -13.4839
            7   C1x C    24.5589  -14.8536
            8   C8x C    20.7480  -12.4706
            9   C8x C    19.4051  -12.8589
            10  C8y C    19.0697  -14.2167
            11  C8x C    20.0775  -15.1855
            12  X   Cl   17.7039  -14.6114
            13  C8y C    21.6282  -17.1584
            14  C8x C    20.2256  -17.1584
            15  C8x C    19.5251  -18.3717
            16  C8x C    20.2256  -19.5850
            17  C8x C    21.6282  -19.5850
            18  C8y C    22.3287  -18.3717
            19  X   Cl   23.7406  -18.3718
            20  N5x N    25.2522  -12.4832
            21  N5x N    24.6033  -11.2420
            22  C8y C    23.2224  -11.4756
            23  C1a C    22.2334  -10.5070
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22    6  20 2
            23   20  21 1
            24   21  22 2
            25    4  22 1
            26   22  23 1
///
ENTRY       D00388                      Drug
NAME        Triclofos sodium (JP18/USAN);
            Tricloryl (TN)
FORMULA     C2H3Cl3O4P. Na
EXACT_MASS  249.8732
MOL_WEIGHT  251.3654
REMARK      Therapeutic category: 1123
            ATC code: N05CM07
            Chemical structure group: DG00925
            Product (DG00925): D00388<JP>
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 7246-20-0
            PubChem: 7847454
            LigandBox: D00388
            NIKKAJI: J8.915J
ATOM        11
            1   C1d C    20.1776  -13.2262
            2   C1b C    18.9646  -12.5264
            3   O2b O    17.7516  -13.2262
            4   P1b P    16.3519  -13.2262
            5   O1c O    14.9523  -13.2262 #-
            6   O1c O    16.3519  -14.6258
            7   O1c O    16.3519  -11.8266
            8   X   Cl   21.3907  -12.5264
            9   X   Cl   20.1776  -14.6258
            10  X   Cl   21.3907  -13.9260
            11  Z   Na   12.9928  -13.1329 #+
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     1   9 1
            9     1  10 1
///
ENTRY       D00389                      Drug
NAME        Metandienone (INN);
            Methandrostenolone;
            Dianabol (TN)
FORMULA     C20H28O2
EXACT_MASS  300.2089
MOL_WEIGHT  300.4351
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AA03 D11AE01
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 72-63-9
            PubChem: 7847455
            ChEBI: 6810
            LigandBox: D00389
            NIKKAJI: J5.252C
ATOM        22
            1   C1y C    24.7158  -17.3365
            2   C1y C    23.5376  -16.6424
            3   C1y C    25.8937  -16.6600
            4   C1x C    24.7158  -18.7012
            5   C1z C    22.3537  -17.3249
            6   C1x C    23.5493  -15.2836
            7   C1z C    25.9113  -15.3011
            8   C1x C    28.2558  -16.6891
            9   C1x C    23.5259  -19.3778
            10  C2y C    22.3479  -18.6896
            11  C2x C    21.1698  -16.6367
            12  C1x C    24.7391  -14.6071
            13  C1z C    27.1010  -14.6362
            14  C1x C    28.2732  -15.3303
            15  C2x C    21.1698  -19.3718
            16  C2x C    19.9801  -17.3249
            17  C1a C    28.4249  -13.8022
            18  O1a O    27.1069  -12.9099
            19  C5x C    19.9801  -18.6896
            20  O5x O    18.8020  -19.3718
            21  C1a C    22.3537  -15.9249
            22  C1a C    25.9113  -13.9011
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 2
            16   13  17 1 #Down
            17   13  18 1 #Up
            18   15  19 1
            19   19  20 2
            20    7  12 1
            21    9  10 1
            22   13  14 1
            23   16  19 1
            24    5  21 1 #Up
            25    7  22 1 #Up
///
ENTRY       D00390                      Drug
NAME        Triflupromazine (USP/INN);
            Vesprin (TN)
FORMULA     C18H19F3N2S
EXACT_MASS  352.1221
MOL_WEIGHT  352.4171
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA05
            Chemical structure group: DG00871
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 146-54-3
            PubChem: 7847456
            ChEBI: 9711
            LigandBox: D00390
            NIKKAJI: J2.957B
ATOM        24
            1   C8y C    22.1709  -18.3123
            2   N1y N    23.3692  -17.6226
            3   C8y C    22.1709  -19.7036
            4   C8x C    20.9432  -17.6226
            5   C8y C    24.5967  -18.3357
            6   C1b C    23.3692  -16.2196
            7   S2x S    23.3692  -20.3993
            8   C8x C    20.9432  -20.3993
            9   C8x C    19.7216  -18.3357
            10  C8y C    24.5967  -19.6802
            11  C8x C    25.8010  -17.6459
            12  C1b C    24.5967  -15.5240
            13  C8x C    19.7216  -19.6802
            14  C8x C    25.8010  -20.3876
            15  C8y C    27.0402  -18.3534
            16  C1b C    24.5967  -14.1211
            17  C8x C    27.0402  -19.6745
            18  N1c N    25.8010  -13.4489
            19  C1a C    25.8185  -12.0283
            20  C1a C    27.0402  -14.1328
            21  C1d C    28.2414  -17.6558
            22  X   F    29.4000  -16.9400
            23  X   F    28.9100  -18.8300
            24  X   F    27.5100  -16.4500
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21    9  13 1
            22   15  17 1
            23   15  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
///
ENTRY       D00391                      Drug
NAME        Trifluridine (JAN/USP/INN);
            Viroptic (TN)
  ABBR      TFT
FORMULA     C10H11F3N2O5
EXACT_MASS  296.062
MOL_WEIGHT  296.2
REMARK      ATC code: S01AD02
            Product: D00391<US>
            Product (mixture): D10526<JP/US>
EFFICACY    Antiviral, Nucleic acid biosynthesis inhibitor
  DISEASE   Keratitis due to herpes simplex virus [DS:H00365]
TARGET      TYMS [KO:K00560]
DBLINKS     CAS: 70-00-8
            PubChem: 7847457
            ChEBI: 75179
            LigandBox: D00391
            NIKKAJI: J2.814B
ATOM        20
            1   C1y C    18.6900  -19.3200
            2   C1x C    20.0200  -19.3200
            3   C1y C    20.4400  -18.0600
            4   O2x O    19.3900  -17.2200
            5   C1y C    18.2700  -18.0600
            6   O1a O    17.9200  -20.4400
            7   C1b C    17.0100  -17.6400
            8   O1a O    16.0300  -18.5500
            9   N4y N    21.7700  -17.6400
            10  C8x C    21.7700  -16.2400
            11  C8y C    22.9600  -18.3400
            12  N4x N    24.2200  -17.6400
            13  C8y C    24.2200  -16.2400
            14  C8y C    22.9600  -15.5400
            15  C1d C    22.9600  -14.1400
            16  O5x O    25.4100  -15.5400
            17  O5x O    22.9600  -19.7400
            18  X   F    22.9600  -12.7400
            19  X   F    21.5600  -14.1400
            20  X   F    24.3600  -14.1400
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     5   7 1 #Up
            8     7   8 1
            9     3   9 1 #Up
            10   10   9 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15   14  15 1
            16   13  16 2
            17   11  17 2
            18   15  18 1
            19   15  19 1
            20   15  20 1
            21   11   9 1
///
ENTRY       D00392                      Drug
NAME        Trimethadione (JP18/INN);
            Tridione (TN)
FORMULA     C6H9NO3
EXACT_MASS  143.0582
MOL_WEIGHT  143.1406
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02032  Oxazolidine antiepileptic
REMARK      Therapeutic category: 1133
            ATC code: N03AC02
            Product: D00392<JP>
EFFICACY    Antiepileptic
COMMENT     Oxazolidine derivative
INTERACTION  
DBLINKS     CAS: 127-48-0
            PubChem: 7847458
            ChEBI: 9727
            LigandBox: D00392
            NIKKAJI: J2.519D
ATOM        10
            1   C1z C    21.1150  -16.4080
            2   C5x C    21.5533  -17.7404
            3   O7x O    22.2546  -15.5841
            4   C1a C    20.1216  -15.4088
            5   C1a C    19.8994  -17.0976
            6   N1y N    22.9499  -17.7404
            7   O5x O    20.7351  -18.8684
            8   C7x C    23.3883  -16.4080
            9   C1a C    23.7739  -18.8684
            10  O6a O    24.7148  -15.9815
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     8  10 2
            10    6   8 1
///
ENTRY       D00393                      Drug
NAME        Methenamine (USP/INN);
            Hexamine (JAN);
            Hexamine (TN)
FORMULA     C6H12N4
EXACT_MASS  140.1062
MOL_WEIGHT  140.1863
REMARK      Therapeutic category: 2511
            ATC code: J01XX05
            Chemical structure group: DG00635
            Product (DG00635): D00393<JP> D00855<US>
EFFICACY    Antibacterial, Antiseptic
COMMENT     Adamantane derivative
INTERACTION  
DBLINKS     CAS: 100-97-0
            PubChem: 7847459
            ChEBI: 6824
            LigandBox: D00393
            NIKKAJI: J39.765B
ATOM        10
            1   N1y N    26.0978  -17.4784
            2   C1x C    27.1288  -18.1562
            3   C1x C    25.6314  -18.6210
            4   C1x C    24.8958  -18.1562
            5   N1y N    27.1288  -19.4436
            6   N1y N    25.6372  -20.8656
            7   N1y N    24.9014  -19.4436
            8   C1x C    27.4422  -21.4042
            9   C1x C    26.0066  -20.1208
            10  C1x C    23.9958  -21.1902
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6   8 1
            11    7   9 1
            12    7  10 1
///
ENTRY       D00394                      Drug
NAME        Trimipramine (USAN/INN)
FORMULA     C20H26N2
EXACT_MASS  294.2096
MOL_WEIGHT  294.4338
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA06
            Chemical structure group: DG00931
            Product (DG00931): D02408<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 739-71-9
            PubChem: 7847460
            ChEBI: 9738
            LigandBox: D00394
            NIKKAJI: J6.960D
ATOM        22
            1   C1x C    30.5200  -20.7200
            2   C8y C    29.6800  -19.6000
            3   C8y C    30.0300  -18.2700
            4   N1y N    31.2900  -17.7100
            5   C1x C    31.9200  -20.7200
            6   C8y C    32.5500  -18.3400
            7   C8y C    32.8300  -19.6700
            8   C8x C    28.9800  -17.2900
            9   C8x C    27.5800  -17.7100
            10  C8x C    27.2300  -19.0400
            11  C8x C    28.3500  -20.0200
            12  C8x C    34.1600  -20.0900
            13  C8x C    35.2100  -19.1800
            14  C8x C    34.9300  -17.7800
            15  C8x C    33.6000  -17.3600
            16  C1b C    31.2900  -16.3100
            17  C1c C    32.4800  -15.6100
            18  C1b C    33.6700  -16.3100
            19  C1a C    32.4800  -14.2100
            20  N1c N    34.8600  -15.6100
            21  C1a C    36.0500  -16.3100
            22  C1a C    34.8600  -14.2100
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   18  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D00395                      Drug
NAME        Troglitazone (JAN/USAN/INN);
            Rezulin (TN)
FORMULA     C24H27NO5S
EXACT_MASS  441.161
MOL_WEIGHT  441.5399
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      ATC code: A10BG01
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     hepatotoxicity
            Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 97322-87-7
            PubChem: 7847461
            ChEBI: 9753
            LigandBox: D00395
            NIKKAJI: J550.754E
ATOM        31
            1   C8y C    14.4237  -16.8030
            2   C8y C    14.4237  -18.2037
            3   C8y C    15.6367  -18.9040
            4   C8y C    16.8497  -18.2037
            5   C8y C    16.8497  -16.8030
            6   C8y C    15.6367  -16.1027
            7   C1x C    18.0627  -18.9040
            8   C1x C    19.2757  -18.2037
            9   C1z C    19.2757  -16.8030
            10  O2x O    18.0627  -16.1027
            11  O2a O    21.7017  -16.8030
            12  C1b C    20.4887  -16.1027
            13  C8y C    22.9147  -16.1027
            14  C8x C    22.9147  -14.7020
            15  C8x C    24.1277  -16.8030
            16  C8x C    25.3407  -16.1027
            17  C8y C    25.3407  -14.7020
            18  C8x C    24.1277  -14.0017
            19  O5x O    26.5538  -16.8030
            20  C5x C    27.7668  -16.1027
            21  C1y C    27.7668  -14.7020
            22  C1b C    26.5538  -14.0017
            23  N1x N    29.0989  -16.5355
            24  C5x C    29.9222  -15.4024
            25  S2x S    29.0989  -14.2692
            26  C1a C    15.6367  -14.7022
            27  C1a C    13.2107  -16.1027
            28  O1a O    13.2107  -18.9040
            29  C1a C    15.6367  -20.3045
            30  O5x O    31.3016  -15.4024
            31  C1a C    20.4881  -17.5030
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14   11  13 1
            15   13  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29    6  26 1
            30    1  27 1
            31    2  28 1
            32    3  29 1
            33   24  30 2
            34    9  31 1
///
ENTRY       D00396                      Drug
NAME        Tromethamine (USP);
            Trometamol (JAN/INN);
            THAM (TN)
FORMULA     C4H11NO3
EXACT_MASS  121.0739
MOL_WEIGHT  121.135
REMARK      Same as: C07182
            ATC code: B05BB03 B05XX02
            Product: D00396<US>
            Product (mixture): D04981<JP>
EFFICACY    Alkalizer, Anti-acidosis
DBLINKS     CAS: 77-86-1
            PubChem: 7847462
            ChEBI: 9754
            PDB-CCD: TRS
            LigandBox: D00396
            NIKKAJI: J4.214E
ATOM        8
            1   C1d C    22.2479  -17.1208
            2   C1b C    21.1023  -16.4602
            3   C1b C    22.2479  -18.4711
            4   C1b C    23.3937  -16.4777
            5   N1a N    22.2890  -15.2910
            6   O1a O    19.9565  -17.1208
            7   O1a O    23.3937  -19.1317
            8   O1a O    24.5570  -17.1383
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
///
ENTRY       D00397                      Drug
NAME        Tropicamide (JP18/USP/INN);
            Mydriacyl (TN)
FORMULA     C17H20N2O2
EXACT_MASS  284.1525
MOL_WEIGHT  284.3529
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 1311
            ATC code: S01FA06
            Product: D00397<JP/US>
            Product (mixture): D04081<JP> D11625<US>
EFFICACY    Mydriatic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 1508-75-4
            PubChem: 7847463
            ChEBI: 9757
            LigandBox: D00397
            NIKKAJI: J3.670F
ATOM        21
            1   C1c C    24.0800  -21.3500
            2   C8y C    25.3400  -21.9800
            3   C5a C    22.8900  -22.0500
            4   C1b C    24.0800  -19.9500
            5   C8x C    26.5300  -21.2800
            6   C8x C    25.3400  -23.3800
            7   N1c N    21.7000  -21.3500
            8   O5a O    22.8900  -23.4500
            9   O1a O    25.3400  -19.2500
            10  C8x C    27.7200  -21.9800
            11  C8x C    26.5300  -24.0800
            12  C1b C    20.4400  -22.0500
            13  C1b C    21.7000  -19.9500
            14  C8x C    27.7200  -23.3800
            15  C8y C    19.2500  -21.3500
            16  C1a C    22.8900  -19.1800
            17  C8x C    19.2500  -19.9500
            18  C8x C    18.0600  -22.0500
            19  C8x C    18.0600  -19.2500
            20  C8x C    16.8000  -21.3500
            21  N5x N    16.8000  -19.8800
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   11  14 1
            22   20  21 1
///
ENTRY       D00398                      Drug
NAME        Valacyclovir hydrochloride (USP);
            Valaciclovir hydrochloride (JP18);
            Valtrex (TN)
FORMULA     C13H20N6O4. HCl
EXACT_MASS  360.1313
MOL_WEIGHT  360.7966
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      Same as: C07184
            Therapeutic category: 6250
            ATC code: J05AB11
            Chemical structure group: DG00647
            Product (DG00647): D00398<JP/US> D10518<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Herpes labialis [DS:H00365]
            Genital herpes [DS:H00365]
            Herpes zoster [DS:H00366]
            Chickenpox [DS:H00366]
COMMENT     Active form of prodrug: Aciclovir [DR:D00222]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 124832-27-5
            PubChem: 7847464
            ChEBI: 9919
            LigandBox: D00398
            NIKKAJI: J1.402.670C
ATOM        24
            1   X   Cl   33.8079  -15.4658
            2   N4y N    26.2500  -17.2200
            3   C8y C    27.5100  -16.7300
            4   C8y C    27.5100  -15.3300
            5   N5x N    26.1800  -14.9100
            6   C8x C    25.4100  -16.1000
            7   N5x N    28.7700  -17.4300
            8   C8y C    29.9600  -16.7300
            9   N4x N    29.9600  -15.3300
            10  C8y C    28.7000  -14.5600
            11  O5x O    28.7000  -13.1600
            12  N1a N    31.2200  -17.3600
            13  C1b C    26.2500  -18.6200
            14  O2a O    24.9900  -19.3200
            15  C1b C    23.8000  -18.6200
            16  C1b C    22.5400  -19.3200
            17  O7a O    21.3500  -18.6200
            18  C7a C    20.0900  -19.2500
            19  C1c C    18.9000  -18.6200
            20  C1c C    17.7100  -19.2500
            21  C1a C    16.5200  -18.5500
            22  C1a C    17.7100  -20.7200
            23  O6a O    20.0900  -20.7200
            24  N1a N    18.9000  -17.2200
BOND        24
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    4  10 1
            11   10  11 2
            12    8  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
            23   18  23 2
            24   19  24 1 #Down
///
ENTRY       D00399                      Drug
NAME        Valproic acid (USP);
            Depakene (TN)
FORMULA     C8H16O2
EXACT_MASS  144.115
MOL_WEIGHT  144.2114
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
REMARK      Same as: C07185
            ATC code: N03AG01
            Chemical structure group: DG00849
            Product (DG00849): D00399<US> D00304<US> D00710<JP/US>
EFFICACY    Anticonvulsant
COMMENT     Fatty acid derivative
            Valproic acid is contraindicated in patients with known urea cycle disorders [DS:H00164 H00185 H00186 H00187 H01028 H01032]
TARGET      ABAT [HSA:18] [KO:K13524]
            SSADH [HSA:7915] [KO:K00139]
            GAD [HSA:2571 2572] [KO:K01580]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 99-66-1
            PubChem: 7847465
            ChEBI: 39867
            PDB-CCD: 2PP
            LigandBox: D00399
            NIKKAJI: J4.972G
ATOM        10
            1   C1c C    25.4573  -18.6784
            2   C1b C    25.4573  -17.3002
            3   C1b C    24.2485  -19.3967
            4   C6a C    26.6604  -19.3967
            5   C1b C    24.2427  -16.5935
            6   C1b C    23.0396  -18.6784
            7   O6a O    26.6604  -20.7925
            8   O6a O    27.8692  -18.6784
            9   C1a C    23.0339  -17.3002
            10  C1a C    21.8367  -19.3967
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
///
ENTRY       D00400                      Drug
NAME        Valsartan (JP18/USP/INN);
            Diovan (TN)
FORMULA     C24H29N5O3
EXACT_MASS  435.227
MOL_WEIGHT  435.5188
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter substrate
             DG02861  ABCC2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09CA03
            Product: D00400<JP/US>
            Product (mixture): D09197<JP/US> D09745<JP/US> D10286<US> D10525<JP>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
            Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCC2 [HSA:1244]
INTERACTION  
DBLINKS     CAS: 137862-53-4
            PubChem: 7847466
            ChEBI: 9927
            PDB-CCD: U35
            LigandBox: D00400
            NIKKAJI: J550.722G
ATOM        32
            1   C8x C    19.4226  -22.2154
            2   C8x C    19.4226  -23.6234
            3   C8x C    20.6194  -24.3274
            4   C8x C    21.8865  -23.6234
            5   C8y C    21.8865  -22.2154
            6   C8y C    20.6194  -21.5115
            7   C8y C    23.0833  -21.5115
            8   C8x C    24.2801  -22.2154
            9   C8x C    25.5472  -21.5115
            10  C8y C    25.5472  -20.1035
            11  C8x C    24.3504  -19.3995
            12  C8x C    23.0833  -20.1035
            13  C8y C    20.6194  -20.1035
            14  N4x N    21.7457  -19.2587
            15  N5x N    21.3233  -17.9916
            16  N5x N    19.9154  -17.9916
            17  N5x N    19.4930  -19.2587
            18  C1b C    26.7440  -19.3995
            19  N1c N    26.7440  -17.9916
            20  C1c C    27.9407  -17.2876
            21  C5a C    25.5472  -17.2876
            22  O5a O    24.3504  -17.9916
            23  C1b C    25.5472  -15.8797
            24  C1b C    24.3504  -15.1757
            25  C1b C    24.3504  -13.7677
            26  C1a C    23.1537  -13.0637
            27  C6a C    29.1375  -17.9916
            28  O6a O    30.3343  -17.2876
            29  O6a O    29.1375  -19.3995
            30  C1c C    27.9407  -15.8797
            31  C1a C    26.7440  -15.1757
            32  C1a C    29.1375  -15.1757
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   20  27 1
            30   27  28 2
            31   27  29 1
            32   20  30 1 #Up
            33   30  31 1
            34   30  32 1
///
ENTRY       D00401                      Drug
NAME        Methimazole (USP);
            Thiamazole (JP18/INN);
            Tapazole (TN)
FORMULA     C4H6N2S
EXACT_MASS  114.0252
MOL_WEIGHT  114.1688
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      Same as: C07190
            Therapeutic category: 2432
            ATC code: H03BB02
            Product: D00401<JP/US>
EFFICACY    Antithyroid, Thyroid hormone synthesis inhibitor
  DISEASE   Graves' disease [DS:H00082]
            Hyperthyroidism [DS:H01645]
TARGET      TPO [HSA:7173] [KO:K00431]
INTERACTION  
DBLINKS     CAS: 60-56-0
            PubChem: 7847467
            ChEBI: 50673
            PDB-CCD: MMZ
            LigandBox: D00401
            NIKKAJI: J1.400A
ATOM        7
            1   C8y C    26.1871  -18.2805
            2   N4y N    25.7487  -19.6075
            3   N4x N    25.0529  -17.4502
            4   S0  S    27.5142  -17.8478
            5   C8x C    24.3513  -19.6075
            6   C1a C    26.5730  -20.7418
            7   C8x C    23.9186  -18.2805
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   7 2
///
ENTRY       D00402                      Drug
NAME        Methocarbamol (JAN/USP/INN);
            Delaxin (TN);
            Robaxin (TN)
FORMULA     C11H15NO5
EXACT_MASS  241.095
MOL_WEIGHT  241.2405
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
REMARK      Therapeutic category: 1225
            ATC code: M03BA03
            Product: D00402<JP/US>
EFFICACY    Skeletal muscle relaxant
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 532-03-6
            PubChem: 7847468
            ChEBI: 6832
            LigandBox: D00402
            NIKKAJI: J2.065F
ATOM        17
            1   C8y C    21.8400  -17.1500
            2   C8y C    20.6500  -16.4500
            3   O2a O    23.1000  -16.4500
            4   C8x C    21.8400  -18.5500
            5   C8x C    19.4600  -17.1500
            6   O2a O    20.6500  -15.0500
            7   C1b C    24.2900  -17.1500
            8   C8x C    20.6500  -19.2500
            9   C8x C    19.4600  -18.5500
            10  C1a C    19.4600  -14.3500
            11  C1c C    25.4800  -16.4500
            12  O1a O    25.4800  -15.0500
            13  C1b C    26.6700  -17.1500
            14  O7a O    27.9300  -16.4500
            15  C7a C    29.1200  -17.1500
            16  N1a N    30.3800  -16.4500
            17  O6a O    29.1200  -18.5500
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 1
            13    8   9 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
///
ENTRY       D00403                      Drug
NAME        Methotrimeprazine (USP);
            Levomepromazine (USAN/INN);
            Levoprome (TN)
FORMULA     C19H24N2OS
EXACT_MASS  328.1609
MOL_WEIGHT  328.4717
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C07192
            ATC code: N05AA02
            Chemical structure group: DG00868
            Product (DG00868): D01520<JP> D02248<JP>
EFFICACY    Analgesic
COMMENT     Phenothiazine derivative
            Central nervous system depressant
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 60-99-1
            PubChem: 7847469
            ChEBI: 6838
            LigandBox: D00403
            NIKKAJI: J76.892H
ATOM        23
            1   C8x C    20.8420  -21.1249
            2   C8x C    20.8420  -22.5291
            3   C8x C    22.1058  -23.2312
            4   C8x C    22.1058  -20.4228
            5   C8y C    23.2993  -21.1249
            6   C8y C    23.2993  -22.5291
            7   S2x S    24.4929  -23.2312
            8   N1y N    24.4929  -20.4228
            9   C8y C    25.6865  -21.1249
            10  C8y C    25.6865  -22.5291
            11  C8x C    26.8099  -23.2312
            12  C8x C    28.0737  -22.5291
            13  C8y C    28.0737  -21.1249
            14  C8x C    26.8801  -20.4228
            15  C1b C    24.4929  -19.0186
            16  C1c C    25.6865  -18.3165
            17  C1b C    25.6865  -16.9123
            18  C1a C    26.8801  -19.0186
            19  N1c N    26.8801  -16.2102
            20  C1a C    26.8801  -14.8060
            21  C1a C    28.1439  -16.9123
            22  O2a O    29.3374  -20.4228
            23  C1a C    30.5310  -21.1249
BOND        25
            1    14   9 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5     8  15 1
            6     7  10 1
            7    15  16 1
            8     9   8 1
            9    16  17 1
            10    8   5 1
            11   16  18 1 #Up
            12    3   6 1
            13   17  19 1
            14    5   4 1
            15   19  20 1
            16    4   1 2
            17   19  21 1
            18    1   2 1
            19    9  10 2
            20   10  11 1
            21   11  12 2
            22   12  13 1
            23   13  14 2
            24   13  22 1
            25   22  23 1
///
ENTRY       D00404                      Drug
NAME        Methsuximide (USP);
            Mesuximide (INN);
            Celontin (TN)
FORMULA     C12H13NO2
EXACT_MASS  203.0946
MOL_WEIGHT  203.2371
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02033  Succinimide antiepileptic
REMARK      ATC code: N03AD03
            Product: D00404<US>
EFFICACY    Anticonvulsant
COMMENT     Succinimide derivative
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 77-41-8
            PubChem: 7847470
            ChEBI: 6846
            LigandBox: D00404
            NIKKAJI: J4.203J
ATOM        15
            1   C1z C    32.0526  -17.2077
            2   C8y C    30.9140  -17.9062
            3   C5x C    32.0639  -15.8129
            4   C1x C    33.4652  -17.5871
            5   C8x C    30.9140  -19.3029
            6   C8x C    29.7110  -17.2077
            7   N1y N    33.3738  -15.3227
            8   O5x O    30.9048  -15.0351
            9   C5x C    34.2357  -16.4173
            10  C8x C    29.7110  -20.0012
            11  C8x C    28.4961  -17.9062
            12  O5x O    35.6329  -16.4290
            13  C8x C    28.4961  -19.3029
            14  C1a C    32.0526  -18.6077
            15  C1a C    33.7503  -13.9772
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13    7   9 1
            14   11  13 2
            15    1  14 1
            16    7  15 1
///
ENTRY       D00405                      Drug
NAME        Methyldopa (USP);
            Methyldopa hydrate (JP18);
            Aldomet (TN)
FORMULA     (C10H13NO4)2. 3H2O
EXACT_MASS  476.2006
MOL_WEIGHT  476.4749
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
             DG01617  Catecholamine synthesis inhibitors
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2145
            ATC code: C02AB01
            Chemical structure group: DG00248
            Product (DG00248): D00405<JP>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Dopamine derivative
            Methyldopa is metabolited to alpha-Methylnorepinephrine which is agonist of alpha2 receptor.
            Peripheral aromatic L-amino acid decarboxylase inhibitors (DCI)
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 41372-08-1
            PubChem: 7847471
            LigandBox: D00405
            NIKKAJI: J244.493C
ATOM        33
            1   C1d C    25.1300  -15.7500
            2   C6a C    26.3200  -15.0500
            3   C1b C    23.9400  -15.0500
            4   C1a C    24.6400  -17.1500
            5   N1a N    26.1100  -17.1500
            6   O6a O    27.5100  -15.7500
            7   O6a O    26.3200  -13.7200
            8   C8y C    22.7500  -15.7500
            9   C8x C    21.5600  -15.0500
            10  C8x C    22.7500  -17.1500
            11  C8y C    20.3700  -15.7500
            12  C8x C    21.5600  -17.7800
            13  C8y C    20.3700  -17.1500
            14  O1a O    19.1800  -15.0500
            15  O1a O    19.1800  -17.7800
            16  O0  O    32.5500  -15.9600
            17  C1d C    25.1300  -15.7500
            18  C6a C    26.3200  -15.0500
            19  O6a O    27.5100  -15.7500
            20  O6a O    26.3200  -13.7200
            21  C1b C    23.9400  -15.0500
            22  C8y C    22.7500  -15.7500
            23  C8x C    21.5600  -15.0500
            24  C8y C    20.3700  -15.7500
            25  C8y C    20.3700  -17.1500
            26  O1a O    19.1800  -17.7800
            27  C8x C    21.5600  -17.7800
            28  C8x C    22.7500  -17.1500
            29  O1a O    19.1800  -15.0500
            30  C1a C    24.6400  -17.1500
            31  N1a N    26.1100  -17.1500
            32  O0  O    32.5500  -15.9600
            33  O0  O    32.5500  -15.9600
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   12  13 2
            16   17  18 1
            17   17  21 1
            18   17  30 1 #Down
            19   17  31 1 #Up
            20   18  19 1
            21   18  20 2
            22   21  22 1
            23   22  23 1
            24   22  28 2
            25   23  24 2
            26   28  27 1
            27   24  25 1
            28   24  29 1
            29   25  26 1
            30   27  25 2
BRACKET     1    17.9900  -18.8300   17.9900  -12.8100
            1    28.7000  -12.8100   28.7000  -18.8300
            1  2
  ORIGINAL  1    1   2   6   7   3   8   9  11  13  15  12  10  14   4   5
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
            2    30.8000  -16.8700   30.8000  -15.0500
            2    32.9700  -15.0500   32.9700  -16.8700
            2  3
  ORIGINAL  2   16
  REPEAT    2   32  33
///
ENTRY       D00406                      Drug
NAME        Vidarabine (USAN);
            Vidarabine monohydrate;
            Vira-A (TN)
FORMULA     C10H13N5O4. H2O
EXACT_MASS  285.1073
MOL_WEIGHT  285.2566
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
             DG02840  Anti-herpesvirus agent
REMARK      Same as: C07195
            ATC code: J05AB03 S01AD06
            Chemical structure group: DG00645
            Product (DG00645): D06298<JP>
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Arabinofuranosyl derivative
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 24356-66-9
            PubChem: 7847472
            ChEBI: 9978
            LigandBox: D00406
            NIKKAJI: J1.592.461F
ATOM        20
            1   N4y N    24.1094  -17.9097
            2   C8y C    25.2448  -18.7424
            3   C1y C    22.7875  -18.3466
            4   C8x C    24.5461  -16.5881
            5   C8y C    26.3744  -17.9214
            6   N5x N    25.3787  -20.1283
            7   O2x O    21.6521  -17.5197
            8   C1y C    22.3450  -19.6799
            9   N5x N    25.9493  -16.5881
            10  C8y C    27.6496  -18.4979
            11  C8x C    26.6540  -20.6990
            12  C1y C    20.5107  -18.3466
            13  C1y C    20.9473  -19.6799
            14  O1a O    23.1719  -20.8096
            15  N5x N    27.7894  -19.8897
            16  N1a N    28.7910  -17.6769
            17  C1b C    19.1773  -17.9097
            18  O1a O    20.1263  -20.8096
            19  O1a O    18.1408  -18.8532
            20  O0  O    30.8800  -19.5252
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       D00407                      Drug
NAME        Methylprednisolone (JP18/USP/INN);
            Medrol (TN)
FORMULA     C22H30O5
EXACT_MASS  374.2093
MOL_WEIGHT  374.4706
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2456
            ATC code: D07AA01 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
            Product (mixture): D04250<JP>
EFFICACY    Antiallergic, Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Congenital adrenal hyperplasia [DS:H00216]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Systemic lupus erythematosus [DS:H00080]
            Systemic dermatomyositis and polymyositis [DS:H01604]
            Bullous dermatitis herpetiformis [DS:H01362]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Seborrheic dermatitis [DS:H01652]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Severe psoriasis [DS:H01656]
            Seasonal or perennial allergic rhinitis [DS:H01360]
            Contact dermatitis [DS:H01357]
            Bronchial asthma [DS:H00079]
            Atopic dermatitis [DS:H01358]
            Optic neuritis [DS:H01717]
            Pulmonary tuberculosis [DS:H00342]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Nephrotic syndrome [DS:H01657]
            Ulcerative colitis [DS:H01466]
            Multiple sclerosis [DS:H01490]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 83-43-2
            PubChem: 7847473
            ChEBI: 6888
            LigandBox: D00407
            NIKKAJI: J3.872E
ATOM        27
            1   C2x C    26.6700  -18.6900
            2   C5x C    26.6700  -20.0900
            3   C2x C    27.8600  -20.7900
            4   C2y C    29.1200  -20.0900
            5   C1z C    29.1200  -18.6900
            6   C2x C    27.8600  -17.9900
            7   C1y C    30.3100  -20.7900
            8   C1x C    31.5000  -20.0900
            9   C1y C    31.5000  -18.6900
            10  C1y C    30.3100  -17.9900
            11  C1y C    32.7600  -17.9900
            12  C1z C    32.7600  -16.5900
            13  C1x C    31.5000  -15.8900
            14  C1y C    30.3100  -16.5900
            15  C1x C    35.1400  -17.9900
            16  C1x C    35.1400  -16.5900
            17  C1z C    33.9500  -15.8900
            18  O5x O    25.4800  -20.7900
            19  C1a C    29.1200  -17.2900
            20  O1a O    29.1200  -15.8900
            21  C1a C    32.7600  -15.1900
            22  C5a C    33.9500  -14.2100
            23  C1a C    30.3100  -22.1900
            24  O1a O    35.1400  -15.1900
            25  C1b C    35.1400  -13.5100
            26  O5a O    32.7600  -13.5100
            27  O1a O    36.3300  -14.2100
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
///
ENTRY       D00408                      Drug
NAME        Methyltestosterone (JP18/USP/INN);
            Android (TN);
            Testred (TN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C07198
            ATC code: G03BA02 G03EK01
            Product: D00408<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
  DISEASE   Hypogonadotropic hypogonadism [DS:H00255]
            Mammary cancer [DS:H00031]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 58-18-4
            PubChem: 7847474
            ChEBI: 27436
            LigandBox: D00408
            NIKKAJI: J1.385D
ATOM        22
            1   C1x C    20.2653  -19.1854
            2   C5x C    20.2653  -20.5401
            3   C2x C    21.4385  -21.2175
            4   C2y C    22.6118  -20.5401
            5   C1z C    22.6118  -19.1854
            6   C1x C    21.4385  -18.5080
            7   C1x C    23.7850  -21.2175
            8   C1x C    24.9582  -20.5401
            9   C1y C    24.9582  -19.1854
            10  C1y C    23.7850  -18.5080
            11  C1y C    26.1315  -18.5080
            12  C1z C    26.1315  -17.1533
            13  C1x C    24.9582  -16.4759
            14  C1x C    23.7850  -17.1533
            15  C1x C    28.4779  -18.5080
            16  C1x C    28.4779  -17.1533
            17  C1z C    27.3047  -16.4759
            18  O5x O    19.0921  -21.2175
            19  C1a C    22.6118  -17.8306
            20  C1a C    26.1315  -15.7985
            21  O1a O    27.3047  -14.7147
            22  C1a C    28.4779  -15.7985
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   17  22 1 #Down
///
ENTRY       D00409                      Drug
NAME        Metronidazole (JP18/USP/INN);
            Flagyl (TN);
            Noritate (TN);
            Nuvessa (TN);
            Vandazole (TN)
FORMULA     C6H9N3O3
EXACT_MASS  171.0644
MOL_WEIGHT  171.154
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Same as: C07203
            Therapeutic category: 2529 2699 6419
            ATC code: A01AB17 D06BX01 G01AF01 J01XD01 P01AB01
            Chemical structure group: DG00006
            Product (DG00006): D00409<JP/US>
            Product (mixture): D10245<US> D10520<JP> D10774<JP>
EFFICACY    Antibacterial, Antiprotozoal, DNA synthesis inhibitor
  DISEASE   Bacterial vaginosis [DS:H01380]
            Trichomoniasis [DS:H00812]
            Intestinal amebiasis; amebic dysentery [DS:H00360]
            Bacterial endocarditis [DS:H00334]
            Anaerobic bacterial infections [DS:H01410]
COMMENT     Nitroimidazole derivative
TARGET      DNA
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 443-48-1
            PubChem: 7847475
            ChEBI: 6909
            PDB-CCD: 2MN
            LigandBox: D00409
            NIKKAJI: J2.046J
ATOM        12
            1   N4y N    22.2483  -16.2228
            2   C8y C    21.8345  -17.4879
            3   C8y C    21.1640  -15.4301
            4   C1b C    23.3153  -15.5992
            5   C8x C    20.5053  -17.4879
            6   N2b N    22.6157  -18.5665 #+
            7   N5x N    20.0855  -16.2228
            8   C1a C    21.1640  -14.1009
            9   C1b C    24.3995  -16.2812
            10  O3a O    23.7875  -19.7150
            11  O3a O    21.1582  -19.7207 #-
            12  O1a O    25.6763  -15.5992
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
///
ENTRY       D00410                      Drug
NAME        Metyrapone (JP18/USP/INN);
            Metopirone (TN)
FORMULA     C14H14N2O
EXACT_MASS  226.1106
MOL_WEIGHT  226.2738
REMARK      Same as: C07205
            Therapeutic category: 2499 7223
            ATC code: V04CD01
            Chemical structure group: DG01166
            Product (DG01166): D00410<JP/US>
EFFICACY    Diagnostic aid (pituitary function determination)
COMMENT     Corticosteroid synthesis inhibitor
            For testing hypothalamic-pituitary ACTH function
TARGET      CYP11B1 [HSA:1584] [KO:K00497]
INTERACTION  
DBLINKS     CAS: 54-36-4
            PubChem: 7847476
            ChEBI: 44241
            PDB-CCD: MYT
            LigandBox: D00410
            NIKKAJI: J1.369B
ATOM        17
            1   C8x C    20.8616  -15.2674
            2   N5x N    20.8616  -16.6682
            3   C8x C    22.0747  -17.3686
            4   C8y C    23.2878  -16.6682
            5   C8x C    23.2878  -15.2674
            6   C8x C    22.0747  -14.5670
            7   C5a C    24.5196  -17.3796
            8   C1d C    25.7255  -16.6835
            9   C8y C    26.9085  -17.3667
            10  O5a O    24.5193  -18.7693
            11  C8x C    26.9084  -18.7692
            12  C8x C    28.1214  -19.4697
            13  C8x C    29.3346  -18.7694
            14  N5x N    29.3347  -17.3669
            15  C8x C    28.1216  -16.6664
            16  C1a C    26.7155  -15.6935
            17  C1a C    24.7356  -15.6935
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17    8  16 1
            18    8  17 1
///
ENTRY       D00411                      Drug
NAME        Zafirlukast (JAN/USAN/INN);
            Accolate (TN)
FORMULA     C31H33N3O6S
EXACT_MASS  575.209
MOL_WEIGHT  575.6752
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
REMARK      Same as: C07206
            ATC code: R03DC01
            Product: D00411<US>
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
  DISEASE   Asthma [DS:H00079]
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
INTERACTION  
DBLINKS     CAS: 107753-78-6
            PubChem: 7847477
            ChEBI: 10100
            PDB-CCD: ZLK
            LigandBox: D00411
            NIKKAJI: J322.324H
ATOM        41
            1   C8y C    26.8135  -18.7539
            2   C8y C    25.4863  -18.3350
            3   C8y C    26.8200  -20.1521
            4   C8x C    28.0184  -18.0581
            5   C1b C    24.2816  -17.6329
            6   C8x C    24.6745  -19.4626
            7   N4y N    25.4992  -20.5900
            8   C8x C    28.0248  -20.8413
            9   C8y C    29.2295  -18.7539
            10  C8y C    23.0702  -18.3287
            11  C1a C    25.0803  -21.9303
            12  C8x C    29.2295  -20.1455
            13  N1b N    30.4345  -18.0452
            14  C8y C    21.8526  -17.6200
            15  C8x C    23.0702  -19.7268
            16  C7a C    31.6522  -18.7474
            17  C8x C    20.6413  -18.3221
            18  O2a O    21.8589  -16.2218
            19  C8x C    21.8526  -20.4226
            20  O7a O    32.8635  -18.0387
            21  O6a O    31.6522  -20.1521
            22  C8y C    20.6413  -19.7268
            23  C1a C    20.6413  -15.5195
            24  C1y C    34.0811  -18.7474
            25  C5a C    19.4236  -20.4226
            26  C1x C    34.2356  -20.1455
            27  C1x C    35.3696  -18.1805
            28  N1b N    18.2123  -19.7268
            29  O5a O    19.4236  -21.8271
            30  C1x C    35.6080  -20.4355
            31  C1x C    36.3038  -19.2179
            32  S4a S    17.0010  -20.4226
            33  C8y C    15.7962  -19.7268
            34  O3c O    16.0023  -21.4213
            35  O3c O    17.9931  -21.4213
            36  C8y C    15.7962  -18.3221
            37  C8x C    14.5849  -20.4226
            38  C8x C    14.5849  -17.6200
            39  C1a C    17.0075  -17.6200
            40  C8x C    13.3673  -19.7268
            41  C8x C    13.3673  -18.3221
BOND        45
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   32  33 1
            33   32  34 2
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   36  38 2
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41    6   7 1
            42    9  12 1
            43   19  22 2
            44   30  31 1
            45   40  41 2
///
ENTRY       D00412                      Drug
NAME        Zalcitabine (JAN/USP/INN);
            Hivid (TN)
  ABBR      ddC
FORMULA     C9H13N3O3
EXACT_MASS  211.0957
MOL_WEIGHT  211.2178
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG01440  Arabinofuranosyl type antiviral
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Transporter substrate
             DG02859  SLC22A6 substrate
REMARK      Same as: C07207
            ATC code: J05AF03
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Transporter: SLC22A6 [HSA:9356]
INTERACTION  
DBLINKS     CAS: 7481-89-2
            PubChem: 7847478
            ChEBI: 10101
            LigandBox: D00412
            NIKKAJI: J277.119E
ATOM        15
            1   C1x C    18.1827  -18.2480
            2   C1y C    18.5900  -16.9111
            3   O2x O    17.4593  -16.0809
            4   C1y C    16.3457  -16.9339
            5   C1x C    16.7800  -18.2622
            6   N4y N    19.7751  -16.1976
            7   C8y C    20.9746  -16.8869
            8   N5x N    22.2298  -16.1727
            9   C8y C    22.2156  -14.7700
            10  C8x C    21.0162  -14.0808
            11  C8x C    19.7609  -14.7950
            12  O5x O    20.9888  -18.2895
            13  N1a N    23.4007  -14.0565
            14  C1b C    15.1463  -16.2446
            15  O1a O    13.9611  -16.9581
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    7  12 2
            14    9  13 1
            15    4  14 1 #Up
            16   14  15 1
///
ENTRY       D00413                      Drug
NAME        Zidovudine (JP18/USP/INN);
            Azidothymidine;
            Retrovir (TN)
  ABBR      AZT, ZDV
FORMULA     C10H13N5O4
EXACT_MASS  267.0968
MOL_WEIGHT  267.2413
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Transporter substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C07210
            Therapeutic category: 6250
            ATC code: J05AF01
            Product: D00413<JP/US>
            Product (mixture): D07507<JP/US> D10838<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Transporter: SLC22A6 [HSA:9356], SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 30516-87-1
            PubChem: 7847479
            ChEBI: 10110
            PDB-CCD: AZZ
            LigandBox: D00413
            NIKKAJI: J20.566D
ATOM        19
            1   C1y C    18.8657  -16.2961
            2   N4y N    20.5359  -15.5648
            3   C1x C    18.4295  -17.5962
            4   O2x O    17.7601  -15.4854
            5   C8y C    21.6329  -16.2525
            6   C8x C    20.4803  -14.1952
            7   C1y C    17.0654  -17.5917
            8   C1y C    16.6491  -16.2888
            9   N4x N    22.8245  -15.5863
            10  O5x O    21.6194  -17.6179
            11  C8y C    21.6659  -13.5204
            12  N2b N    16.2659  -18.6975
            13  C1b C    15.3431  -15.8696
            14  C8y C    22.8512  -14.2198
            15  C1a C    21.6815  -12.1564
            16  O1a O    14.3229  -16.7755
            17  O5x O    24.0708  -13.6122
            18  N0  N    15.3644  -19.7657 #+
            19  N2a N    14.3822  -20.9233 #-
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1
            19   12  18 2
            20   18  19 2
///
ENTRY       D00414                      Drug
NAME        Zileuton (USP/INN);
            Zyflo (TN)
FORMULA     C11H12N2O2S
EXACT_MASS  236.0619
MOL_WEIGHT  236.2902
REMARK      Product: D00414<US>
EFFICACY    Antiasthmatic, Arachidonate 5-lipoxygenase inhibitor
  DISEASE   Asthma [DS:H00079]
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 111406-87-2
            PubChem: 7847480
            ChEBI: 10112
            LigandBox: D00414
            NIKKAJI: J369.927G
ATOM        16
            1   C8y C    24.7273  -18.3637
            2   C1c C    25.9335  -19.0570
            3   C8x C    23.9057  -17.2215
            4   S2x S    23.8998  -19.4940
            5   N1c N    27.1454  -18.3637
            6   C1a C    25.9335  -20.4614
            7   C8y C    22.5713  -17.6527
            8   C8y C    22.5655  -19.0570
            9   C5a C    28.3576  -19.0570
            10  O1b O    27.1454  -16.9592
            11  C8x C    21.3593  -16.9535
            12  C8x C    21.3593  -19.7562
            13  N1a N    29.5637  -18.3637
            14  O5a O    28.3576  -20.4614
            15  C8x C    20.1474  -17.6527
            16  C8x C    20.1474  -19.0512
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16    7   8 1
            17   15  16 2
///
ENTRY       D00415                      Drug
NAME        Zolmitriptan (JAN/USP/INN);
            Zomig (TN)
FORMULA     C16H21N3O2
EXACT_MASS  287.1634
MOL_WEIGHT  287.3568
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      Same as: C07218
            Therapeutic category: 2160
            ATC code: N02CC03
            Product: D00415<JP/US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], MAOA [HSA:4128]
INTERACTION  
DBLINKS     CAS: 139264-17-8
            PubChem: 7847481
            ChEBI: 10124
            LigandBox: D00415
            NIKKAJI: J694.097H
ATOM        21
            1   C8y C    24.7800  -23.1700
            2   C8y C    24.7800  -24.5700
            3   C8y C    26.1800  -22.7500
            4   C8x C    23.5900  -22.4700
            5   N4x N    26.1800  -25.0600
            6   C8x C    23.5900  -25.2700
            7   C8x C    26.9500  -23.8700
            8   C1b C    26.6000  -21.4900
            9   C8y C    22.4000  -23.1700
            10  C8x C    22.4000  -24.6400
            11  C1b C    28.0000  -21.2100
            12  C1b C    21.1400  -22.4000
            13  N1c N    28.4200  -19.8800
            14  C1y C    19.9500  -23.1700
            15  C1a C    27.5800  -18.8300
            16  C1a C    29.8200  -19.6000
            17  N1x N    19.9500  -24.5000
            18  C1x C    18.6200  -22.6800
            19  C7x C    18.5500  -24.9200
            20  O7x O    17.7800  -23.8000
            21  O6a O    18.0600  -26.2500
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   14  12 1 #Down
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21    5   7 1
            22    9  10 1
            23   19  20 1
///
ENTRY       D00416                      Drug
NAME        Miconazole (JP18/USP/INN);
            Monistat (TN);
            Oravig (TN)
FORMULA     C18H14Cl4N2O
EXACT_MASS  413.986
MOL_WEIGHT  416.1286
CLASS       Antifungal
             DG01883  Imidazole antifungal
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Therapeutic category: 6290
            ATC code: A01AB09 A07AC01 D01AC02 G01AF04 J02AB01 S02AA13
            Chemical structure group: DG00004
            Product (DG00004): D00416<JP/US> D00882<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Oropharyngeal candidiasis [DS:H00363]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559], CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 22916-47-8
            PubChem: 7847482
            ChEBI: 6923
            LigandBox: D00416
            NIKKAJI: J11.471E
ATOM        25
            1   C8y C    11.4100   -9.5200
            2   C8x C    11.4100  -10.9200
            3   C8y C    12.6224  -11.6200
            4   C8y C    13.8349  -10.9200
            5   C8x C    13.8349   -9.5200
            6   C8x C    12.6224   -8.8200
            7   C1b C    15.0724  -11.6200
            8   O2a O    16.2849  -10.9200
            9   C1c C    17.4973  -11.6200
            10  C1b C    18.7097  -10.9200
            11  N4y N    19.9222  -11.6200
            12  X   Cl   12.6224  -13.0198
            13  X   Cl   10.1976   -8.8200
            14  C8y C    17.4973  -13.0200
            15  C8y C    16.2869  -13.7188
            16  C8x C    16.2869  -15.1188
            17  C8y C    17.4993  -15.8188
            18  C8x C    18.7097  -15.1200
            19  C8x C    18.7097  -13.7200
            20  X   Cl   15.0924  -13.0290
            21  X   Cl   17.4993  -17.2200
            22  C8x C    19.9222  -13.0200
            23  N5x N    21.2537  -13.4526
            24  C8x C    22.0766  -12.3200
            25  C8x C    21.2537  -11.1874
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    3  12 1
            13    1  13 1
            14    9  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   15  20 1
            22   17  21 1
            23   11  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   11  25 1
///
ENTRY       D00417                      Drug
NAME        Milrinone (JAN/USP/INN);
            Milrila (TN)
FORMULA     C12H9N3O
EXACT_MASS  211.0746
MOL_WEIGHT  211.2194
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C07224
            Therapeutic category: 2119
            ATC code: C01CE02
            Chemical structure group: DG00229
            Product (DG00229): D00417<JP> D02085<US>
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
COMMENT     Amrinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 78415-72-2
            PubChem: 7847483
            ChEBI: 50693
            PDB-CCD: MIL
            LigandBox: D00417
            NIKKAJI: J23.655A
ATOM        16
            1   C8y C    25.7072  -17.3482
            2   C8y C    26.9190  -16.6491
            3   C8x C    24.5013  -16.6491
            4   C8y C    25.7072  -18.7463
            5   C8x C    28.1309  -17.3482
            6   C8x C    26.9190  -15.2508
            7   C8y C    23.2836  -17.3482
            8   N4x N    24.5013  -19.4514
            9   C1a C    26.9132  -19.4455
            10  C8x C    29.3485  -16.6608
            11  C8x C    28.1366  -14.5517
            12  C8y C    23.2836  -18.7463
            13  C3b C    22.0719  -16.6491
            14  N5x N    29.3485  -15.2508
            15  O5x O    22.0719  -19.4514
            16  N3a N    20.8600  -15.9500
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 2
            15   13  16 3
            16    8  12 1
            17   11  14 1
///
ENTRY       D00418                      Drug
NAME        Minoxidil (JAN/USP/INN);
            Loniten (TN);
            Riup (TN);
            Rogaine (TN)
FORMULA     C9H15N5O
EXACT_MASS  209.1277
MOL_WEIGHT  209.2483
CLASS       Cardiovascular agent
             DG01583  ATP-sensitive potassium channel opener
REMARK      ATC code: C02DC01 D11AX01
            Product: D00418<US>
EFFICACY    Antihypertensive, Hair growth stimulant (topical), ATP-sensitive potassium channel opener
  DISEASE   Hypertension [DS:H01633]
COMMENT     Pyrimidine derivative
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 38304-91-5
            PubChem: 7847484
            ChEBI: 6942
            PDB-CCD: MXD
            LigandBox: D00418
            NIKKAJI: J19.522G
ATOM        15
            1   C8y C    25.4688  -16.6714
            2   N1y N    26.6393  -15.9984
            3   C8x C    25.4688  -18.0236
            4   N5x N    24.3041  -15.9984
            5   C1x C    27.8100  -16.6774
            6   C1x C    26.6393  -14.6522
            7   C8y C    24.3041  -18.7025
            8   C8y C    23.1275  -16.6714
            9   C1x C    28.9805  -16.0042
            10  C1x C    27.8100  -13.9733
            11  N5y N    23.1275  -18.0236 #+
            12  N1a N    24.3041  -20.0604
            13  N1a N    21.9570  -15.9984
            14  C1x C    28.9805  -14.6522
            15  O3a O    21.1726  -18.8488 #-
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15    8  11 2
            16   10  14 1
///
ENTRY       D00419                      Drug
NAME        Misoprostol (JAN/USP/INN);
            Cytotec (TN)
FORMULA     C22H38O5
EXACT_MASS  382.2719
MOL_WEIGHT  382.5341
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 2329
            ATC code: A02BB01 G02AD06
            Product: D00419<JP/US>
            Product (mixture): D11091<US>
EFFICACY    Anti-ulcerative, Prostaglandin E receptor agonist
  DISEASE   Gastric ulcers [DS:H01634]
COMMENT     Prostaglandin E1 analog
TARGET      PTGER2 [HSA:5732] [KO:K04259]
            PTGER3 [HSA:5733] [KO:K04260]
            PTGER4 [HSA:5734] [KO:K04261]
INTERACTION  
DBLINKS     CAS: 59122-46-2
            PubChem: 7847485
            ChEBI: 63610
            LigandBox: D00419
            NIKKAJI: J346.534I
ATOM        27
            1   C1y C    20.0900  -21.8400
            2   C1y C    20.0900  -23.2400
            3   C5x C    18.7600  -21.4200
            4   C1b C    21.3500  -20.7900
            5   C1y C    18.7600  -23.7300
            6   C2b C    21.3500  -24.2900
            7   C1x C    17.9900  -22.6100
            8   O5x O    18.3400  -20.1600
            9   O1a O    18.3400  -24.9900
            10  C2b C    22.5400  -23.5900
            11  C1b C    23.7300  -24.2900
            12  C1d C    24.9200  -23.5900
            13  C1b C    26.0400  -24.2900
            14  C1b C    27.3000  -23.5900
            15  C1b C    28.4900  -24.2900
            16  C1a C    29.6800  -23.5900
            17  C1b C    22.5400  -21.4900
            18  C1b C    23.7300  -20.7900
            19  C1b C    24.9200  -21.4900
            20  C1b C    26.0400  -20.7900
            21  C1b C    27.2300  -21.4900
            22  C7a C    28.4200  -20.7900
            23  O7a O    29.6800  -21.4900
            24  O1a O    25.8300  -22.6100
            25  C1a C    23.9400  -22.6100
            26  C1a C    30.8807  -20.7701
            27  O6a O    28.4028  -19.3901
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1 #Down
            9     6  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   12  24 1
            25   12  25 1
            26   23  26 1
            27   22  27 2
///
ENTRY       D00420                      Drug
NAME        Mitotane (JAN/USP/INN);
            Lysodren (TN)
FORMULA     C14H10Cl4
EXACT_MASS  317.9537
MOL_WEIGHT  320.0412
REMARK      Therapeutic category: 2499
            ATC code: L01XX23
            Product: D00420<JP/US>
EFFICACY    Antineoplastic, Steroid biosynthesis inhibitor
  DISEASE   Adrenal cortical carcinoma [DS:H00033]
TARGET      CYP17A1 [HSA:1586] [KO:K00512]
INTERACTION  
DBLINKS     CAS: 53-19-0
            PubChem: 7847486
            ChEBI: 6954
            LigandBox: D00420
            NIKKAJI: J1.366H
ATOM        18
            1   C8x C     8.6800  -15.2600
            2   C8x C     8.6800  -16.6600
            3   C8x C     9.8924  -17.3600
            4   C8x C    11.1049  -16.6600
            5   C8y C    11.1049  -15.2600
            6   C8y C     9.8924  -14.5600
            7   C8x C    13.5297  -16.6600
            8   C8y C    13.5297  -15.2600
            9   C1c C    12.3173  -14.5600
            10  C8x C    14.7422  -17.3600
            11  C8y C    15.9546  -16.6600
            12  C8x C    15.9546  -15.2600
            13  C8x C    14.7422  -14.5600
            14  X   Cl    9.8924  -13.1602
            15  C1c C    12.3173  -13.1600
            16  X   Cl   13.5318  -12.4588
            17  X   Cl   11.1069  -12.4612
            18  X   Cl   17.1711  -17.3623
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16    9  15 1
            17   15  16 1
            18   15  17 1
            19   11  18 1
///
ENTRY       D00421                      Drug
NAME        Ramipril (USP/INN);
            Altace (TN)
FORMULA     C23H32N2O5
EXACT_MASS  416.2311
MOL_WEIGHT  416.5106
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA05
            Product: D00421<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 87333-19-5
            PubChem: 7847487
            ChEBI: 8774
            LigandBox: D00421
            NIKKAJI: J22.246A
ATOM        30
            1   N1y N    35.7418  -17.8028
            2   C1y C    37.0644  -18.2769
            3   C1y C    35.7891  -16.4054
            4   C5a C    34.5302  -18.5074
            5   C1y C    37.9147  -17.1669
            6   C1x C    37.8592  -19.4374
            7   C1x C    37.1260  -16.0118
            8   C1c C    33.3189  -17.8085
            9   O5a O    34.5302  -19.9053
            10  C1x C    39.2355  -17.6391
            11  C1x C    39.2716  -19.0378
            12  N1b N    32.1073  -18.5134
            13  C1a C    33.3246  -16.4108
            14  C1c C    30.8959  -17.8144
            15  C1b C    29.6903  -18.5191
            16  C7a C    30.8959  -16.4166
            17  C1b C    28.4789  -17.8318
            18  O7a O    32.1073  -15.7176
            19  O6a O    29.6786  -15.7176
            20  C8y C    27.2790  -18.5250
            21  C1b C    32.0956  -14.3081
            22  C8x C    27.2790  -19.9286
            23  C8x C    26.0676  -17.8318
            24  C1a C    30.8726  -13.6151
            25  C8x C    26.0676  -20.6275
            26  C8x C    24.8560  -18.5250
            27  C8x C    24.8560  -19.9286
            28  C6a C    35.7891  -15.0054
            29  O6a O    36.9978  -14.3074
            30  O6a O    34.5512  -14.2911
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1 #Up
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   22  25 2
            25   23  26 1
            26   25  27 1
            27    5   7 1
            28   10  11 1
            29   26  27 2
            30    3  28 1 #Down
            31   28  29 1
            32   28  30 2
///
ENTRY       D00422                      Drug
NAME        Ranitidine (USAN/INN);
            Ranitidine (TN)
FORMULA     C13H22N4O3S
EXACT_MASS  314.1413
MOL_WEIGHT  314.4038
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG02854  SLC22A2 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      ATC code: A02BA02
            Chemical structure group: DG00018
            Product (DG00018): D00673<JP/US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: SLC22A2 [HSA:6582]
DBLINKS     CAS: 66357-35-5
            PubChem: 7847488
            ChEBI: 8776
            LigandBox: D00422
            NIKKAJI: J19.096I
ATOM        21
            1   C8y C    19.0765  -23.1392
            2   O2x O    20.1949  -23.9781
            3   C8x C    19.4959  -21.8111
            4   C1b C    17.8182  -23.8382
            5   C8y C    21.3133  -23.1392
            6   C8x C    20.8939  -21.8111
            7   N1c N    16.6298  -23.1392
            8   C1b C    22.5017  -23.8382
            9   C1a C    15.4415  -23.8382
            10  C1a C    16.6298  -21.7412
            11  S2a S    23.6900  -23.1392
            12  C1b C    24.9482  -23.8382
            13  C1b C    26.1366  -23.1392
            14  N1b N    27.3249  -23.8382
            15  C2c C    28.5831  -23.1392
            16  C2b C    29.7715  -23.8382
            17  N1b N    28.5831  -21.7412
            18  N2b N    30.9599  -23.1392 #+
            19  C1a C    27.3249  -21.0422
            20  O3a O    30.9599  -21.7412 #-
            21  O3a O    32.2181  -23.8382
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 2
///
ENTRY       D00423                      Drug
NAME        Ribavirin (JP18/USP/INN);
            Copegus (TN);
            Rebetol (TN);
            Ribasphere (TN);
            Virazole (TN)
  ABBR      RBV
FORMULA     C8H12N4O5
EXACT_MASS  244.0808
MOL_WEIGHT  244.2047
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AP01
            Product: D00423<JP/US>
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C [DS:H00413]
            RSV infection [DS:H00401]
COMMENT     In combination with peginterferon alfa-2a
TARGET      HCV NS5B polymerase [KO:K22472]
INTERACTION  
DBLINKS     CAS: 36791-04-5
            PubChem: 7847489
            ChEBI: 63580
            PDB-CCD: RBV
            LigandBox: D00423
            NIKKAJI: J17.798I
ATOM        17
            1   N4y N    25.5905  -16.0641
            2   N5x N    26.7827  -16.9056
            3   C1y C    24.3282  -16.4848
            4   C8x C    26.0814  -14.7316
            5   C8y C    27.9047  -16.0641
            6   O2x O    23.1360  -15.6433
            7   C1y C    23.8373  -17.8173
            8   N5x N    27.4840  -14.7316
            9   C5a C    29.1670  -16.6251
            10  C1y C    22.0140  -16.4848
            11  C1y C    22.4347  -17.8173
            12  O1a O    24.6788  -18.9393
            13  N1a N    29.1673  -18.0277
            14  O5a O    30.2891  -15.8537
            15  C1b C    20.6815  -16.0641
            16  O1a O    21.6633  -18.9393
            17  O1a O    19.6297  -16.9757
BOND        18
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   15  17 1
            17    5   8 1
            18   10  11 1
///
ENTRY       D00424                      Drug
NAME        Rifabutin (JAN/USP/INN);
            Mycobutin (TN)
  ABBR      RFB
FORMULA     C46H62N4O11
EXACT_MASS  846.4415
MOL_WEIGHT  847.0047
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Same as: C07235
            Therapeutic category: 6169
            ATC code: J04AB04
            Product: D00424<JP/US>
            Product (mixture): D11858<US>
EFFICACY    Antibacterial (antimycobacterial), RNA polymerase inhibitor
COMMENT     Rifamycin derivative
TARGET      DNA-directed RNA polymerase [KO:K03040 K03043 K03046]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 72559-06-9
            PubChem: 7847490
            ChEBI: 45367
            PDB-CCD: RBT
            LigandBox: D00424
            NIKKAJI: J342.306I
ATOM        61
            1   C1c C    21.8400   -4.9000
            2   C1c C    21.8400   -6.3700
            3   O1a O    24.2900   -6.3000
            4   C1c C    24.2900   -4.9000
            5   C1c C    23.0300   -4.2000
            6   C2b C    26.6700   -4.9000
            7   C1c C    25.4800   -4.2000
            8   C5a C    27.9300   -7.0700
            9   C2c C    29.1200   -6.3700
            10  C2b C    29.1200   -4.9000
            11  C2b C    27.9300   -4.2000
            12  C1a C    25.4800   -2.8000
            13  C1a C    23.0300   -2.8000
            14  O1a O    20.6500   -4.2000
            15  C1a C    30.3100   -7.0700
            16  O5a O    26.7400   -6.3700
            17  N1b N    27.9300   -8.7500
            18  C1c C    20.6500   -7.0700
            19  O7a O    19.4600   -6.3700
            20  C1c C    20.6500   -8.7500
            21  C2y C    26.7400   -9.4500
            22  C2y C    26.7400  -10.8500
            23  C5x C    25.4800   -8.7500
            24  C8y C    24.2900   -9.4500
            25  C8y C    24.2900  -10.8500
            26  C2y C    25.4800  -11.5500
            27  C8y C    23.1000   -8.7500
            28  C8y C    21.8400   -9.4500
            29  C8y C    21.8400  -10.8500
            30  C8y C    23.1000  -11.5500
            31  O5x O    25.4800   -7.3500
            32  O1a O    23.1000   -7.3500
            33  C1a C    20.6500   -5.2500
            34  C7a C    18.2000   -5.6700
            35  C1a C    17.0100   -6.3700
            36  O6a O    18.2000   -4.2700
            37  N2x N    25.4800  -12.9500
            38  C1z C    28.0000  -12.9500
            39  N1x N    28.0000  -11.5500
            40  C1x C    28.0000  -14.3500
            41  C1x C    29.2124  -15.0500
            42  N1y N    30.4249  -14.3500
            43  C1x C    30.4249  -12.9500
            44  C1x C    29.2124  -12.2500
            45  C1b C    31.6560  -15.0610
            46  C1c C    32.8612  -14.3653
            47  C1a C    34.0435  -15.0481
            48  C1a C    32.8616  -12.9504
            49  C1c C    19.4376   -9.4500
            50  O2a O    18.2421   -8.7596
            51  C2b C    19.4375  -10.8498
            52  C1a C    19.4376   -7.7700
            53  C1a C    17.0547   -9.4451
            54  C2b C    18.2419  -11.5402
            55  O2a O    18.2419  -12.9402
            56  O2x O    20.6334  -11.5600
            57  C1z C    20.6334  -12.9600
            58  C5x C    23.1000  -12.9500
            59  O5x O    24.0919  -13.9379
            60  C1a C    20.6334  -14.3600
            61  C1a C    21.8400   -8.0500
BOND        66
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 2
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   37  38 1
            38   38  39 1
            39   39  22 1
            40   26  37 2
            41   26  22 1
            42   38  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   38  44 1
            48   42  45 1
            49   45  46 1
            50   46  47 1
            51   46  48 1
            52   20  49 1
            53   49  50 1 #Down
            54   49  51 1
            55   20  52 1 #Down
            56   50  53 1
            57   51  54 2
            58   54  55 1
            59   29  56 1
            60   56  57 1
            61   55  57 1
            62   30  58 1
            63   57  58 1
            64   58  59 2
            65   57  60 1 #Down
            66   28  61 1
///
ENTRY       D00425                      Drug
NAME        Nabumetone (JP18/USP/INN);
            Relafen (TN)
FORMULA     C15H16O2
EXACT_MASS  228.115
MOL_WEIGHT  228.2863
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
REMARK      Therapeutic category: 1149
            ATC code: M01AX01
            Product: D00425<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            PTGS1 (COX1) [HSA:5742] [KO:K00509]
INTERACTION  
DBLINKS     CAS: 42924-53-8
            PubChem: 7847491
            ChEBI: 7443
            PDB-CCD: NBO
            LigandBox: D00425
            NIKKAJI: J16.442I
ATOM        17
            1   C8y C    27.8600  -24.7800
            2   C8y C    27.8600  -26.1800
            3   C8x C    29.0500  -24.0800
            4   C8x C    26.6000  -24.0800
            5   C8x C    26.6000  -26.8800
            6   C8x C    29.0500  -26.8800
            7   C8y C    30.2400  -24.7800
            8   C8x C    25.4100  -24.7800
            9   C8y C    25.4100  -26.1800
            10  C8x C    30.2400  -26.1800
            11  C1b C    31.4300  -24.0800
            12  O2a O    24.2200  -26.8800
            13  C1b C    32.6200  -24.7800
            14  C1a C    22.9600  -26.1800
            15  C5a C    33.8100  -24.0800
            16  C1a C    35.0700  -24.7800
            17  O5a O    33.8100  -22.6800
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 1
            18    8   9 2
///
ENTRY       D00426                      Drug
NAME        Risperidone (JP18/USP/INN);
            Risperdal (TN)
FORMULA     C23H27FN4O2
EXACT_MASS  410.2118
MOL_WEIGHT  410.4845
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03005  Serotonin-dopamine antagonist (SDA)
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AX08
            Product: D00426<JP/US>
EFFICACY    Antipsychotic, Neuroleptic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar mania [DS:H01653]
COMMENT     Serotonin-dopamine antagonists (SDA)
            Active form of prodrug: Paliperidone [DR:D05339]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 106266-06-2
            PubChem: 7847492
            ChEBI: 8871
            PDB-CCD: 8NU
            LigandBox: D00426
            NIKKAJI: J138.382E
ATOM        30
            1   C1y C    22.2076  -18.2560
            2   C1x C    22.2076  -16.8437
            3   C1x C    23.4315  -18.9622
            4   C1x C    23.4315  -16.1376
            5   C1x C    24.6555  -18.2560
            6   N1y N    24.6555  -16.8437
            7   C1b C    25.8795  -16.1847
            8   C1b C    27.0564  -16.8437
            9   C8y C    28.2333  -16.1847
            10  C8y C    29.4572  -16.8437
            11  C8y C    28.2333  -14.7724
            12  N4y N    30.6813  -16.1847
            13  O5x O    29.4572  -18.2560
            14  N5x N    29.4572  -14.0663
            15  C1a C    27.0564  -14.0663
            16  C8y C    30.6813  -14.7253
            17  C1x C    31.9523  -16.8437
            18  C1x C    31.9523  -14.0663
            19  C1x C    33.1292  -16.1847
            20  C1x C    33.1292  -14.7724
            21  C8y C    20.9846  -18.9624
            22  N5x N    19.8537  -18.1619
            23  O2x O    18.7431  -18.9900
            24  C8y C    19.1873  -20.3023
            25  C8y C    20.5727  -20.2852
            26  C8x C    18.4886  -21.5043
            27  C8y C    19.1911  -22.7295
            28  C8x C    20.6034  -22.7337
            29  C8x C    21.3021  -21.5317
            30  X   F    18.4827  -23.9479
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   6 1
            21   14  16 2
            22   19  20 1
            23    1  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   21  25 1
            29   24  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  25 1
            34   27  30 1
///
ENTRY       D00427                      Drug
NAME        Ritonavir (JAN/USP/INN);
            Norvir (TN)
  ABBR      RTV, r
FORMULA     C37H48N6O5S2
EXACT_MASS  720.3128
MOL_WEIGHT  720.9442
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
             DG02886  CYP2C9 inducer
             DG02885  CYP2C19 inducer
REMARK      Same as: C07240
            Therapeutic category: 6250
            ATC code: J05AE03
            Product: D00427<JP/US>
            Product (mixture): D02498<JP/US> D10582<US> D12269<JP/US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
INTERACTION CYP induction: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
            CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 155213-67-5
            PubChem: 7847493
            ChEBI: 45409
            PDB-CCD: RIT
            LigandBox: D00427
            NIKKAJI: J659.314C
ATOM        50
            1   C1c C    33.1164  -17.1963
            2   C1b C    33.1237  -18.5903
            3   C1b C    34.3298  -16.5030
            4   N1b N    31.9103  -16.5103
            5   C8y C    34.1059  -19.5798
            6   C1c C    35.5358  -17.1892
            7   C5a C    30.7041  -17.2037
            8   C8x C    33.3982  -20.7786
            9   C8x C    35.4926  -19.5868
            10  C1c C    36.7348  -16.4960
            11  O1a O    35.5431  -18.5831
            12  C1c C    29.4983  -16.5175
            13  O5a O    30.7041  -18.5975
            14  C8x C    34.0915  -21.9846
            15  C8x C    36.1859  -20.7931
            16  C1b C    36.7348  -15.0948
            17  N1b N    37.9408  -17.1819
            18  N1b N    28.2849  -17.2108
            19  C1c C    29.4909  -14.6983
            20  C8x C    35.4782  -21.9919
            21  C8y C    35.5212  -14.3942
            22  C7a C    39.1540  -16.4886
            23  C5a C    27.0787  -16.5247
            24  C1a C    30.7041  -13.9977
            25  C1a C    28.2776  -13.9977
            26  C8x C    35.5212  -13.0004
            27  C8x C    34.3225  -15.1019
            28  O7a O    40.3603  -17.1748
            29  O6a O    39.1465  -15.0875
            30  N1c N    25.8799  -17.2181
            31  O5a O    27.0787  -15.1237
            32  C8x C    34.3153  -12.3071
            33  C8x C    33.1092  -14.4013
            34  C1b C    41.5663  -16.4815
            35  C1b C    24.6737  -16.5321
            36  C1a C    25.8799  -18.6120
            37  C8x C    33.1092  -13.0075
            38  C8y C    42.7723  -17.1675
            39  C8y C    23.4604  -17.2252
            40  C8x C    42.7653  -18.5615
            41  S2x S    44.1013  -16.7485
            42  N5x N    22.1171  -16.8642
            43  C8x C    23.4626  -18.6191
            44  N5x N    44.0868  -18.9947
            45  C8x C    44.9100  -17.8754
            46  C8y C    21.3445  -18.0341
            47  S2x S    22.2256  -19.1175
            48  C1c C    19.9506  -18.0296
            49  C1a C    19.1994  -16.8594
            50  C1a C    19.3149  -19.2789
BOND        53
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   23  31 2
            31   26  32 1
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   30  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 2
            46   43  47 1
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   15  20 1
            51   33  37 1
            52   44  45 2
            53   46  47 1
///
ENTRY       D00428                      Drug
NAME        Salsalate (USP/INN);
            Sasapyrine (JAN);
            Disalcid (TN)
FORMULA     C14H10O5
EXACT_MASS  258.0528
MOL_WEIGHT  258.2262
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA06
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 552-94-3
            PubChem: 7847494
            ChEBI: 9014
            LigandBox: D00428
            NIKKAJI: J2.069I
ATOM        19
            1   C8y C    16.8000  -16.5200
            2   C8y C    15.6100  -15.8200
            3   O7a O    17.9900  -15.8200
            4   C8x C    16.8000  -17.9200
            5   C8x C    14.4200  -16.5200
            6   C6a C    15.6100  -14.4200
            7   C7a C    19.2500  -16.5200
            8   C8x C    15.6100  -18.6200
            9   C8x C    14.4200  -17.9200
            10  O6a O    14.4200  -13.7900
            11  O6a O    16.8000  -13.7200
            12  C8y C    20.4400  -15.8200
            13  O6a O    19.2500  -17.9200
            14  C8y C    21.6300  -16.5200
            15  C8x C    20.4400  -14.4200
            16  C8x C    22.8900  -15.8200
            17  O1a O    21.6300  -17.9200
            18  C8x C    21.6300  -13.7200
            19  C8x C    22.8900  -14.4200
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19    8   9 1
            20   18  19 1
///
ENTRY       D00429                      Drug
NAME        Saquinavir (JAN/USP/INN);
            Fortovase (TN)
FORMULA     C38H50N6O5
EXACT_MASS  670.3843
MOL_WEIGHT  670.8408
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: J05AE01
            Chemical structure group: DG00653
            Product (DG00653): D01160<US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 127779-20-8
            PubChem: 7847495
            ChEBI: 63621
            PDB-CCD: ROC
            LigandBox: D00429
            NIKKAJI: J378.898I
ATOM        49
            1   N1y N    24.0731  -16.9101
            2   C1y C    25.2808  -16.2076
            3   C1x C    24.0673  -18.3038
            4   C1b C    22.8652  -16.2076
            5   C1x C    26.4828  -16.9101
            6   C5a C    25.2808  -14.8139
            7   C1y C    25.2750  -18.9889
            8   C1c C    21.6575  -16.9043
            9   C1y C    26.4828  -18.3038
            10  N1b N    26.4886  -14.1230
            11  O5a O    24.0847  -14.1171
            12  C1x C    25.2692  -20.3768
            13  C1c C    20.4496  -16.2018
            14  O1a O    21.6516  -18.2980
            15  C1x C    27.6789  -19.0005
            16  C1d C    27.6965  -14.8198
            17  C1x C    26.4712  -21.0852
            18  C1b C    20.4555  -14.8023
            19  N1b N    19.2419  -16.8928
            20  C1x C    27.6673  -20.3942
            21  C8y C    21.6424  -14.1128
            22  C5a C    18.0456  -16.1959
            23  C8x C    23.0362  -14.1593
            24  C8x C    20.9740  -12.8899
            25  C1c C    16.8379  -16.8811
            26  O5a O    18.0456  -14.7966
            27  C8x C    23.7705  -12.9681
            28  C8x C    21.7086  -11.6986
            29  N1b N    15.6302  -16.1843
            30  C1b C    16.8321  -18.6232
            31  C8x C    23.1033  -11.6623
            32  C5a C    14.4223  -16.8754
            33  C5a C    18.0399  -19.3316
            34  C8y C    13.2203  -16.1843
            35  O5a O    14.4223  -18.2688
            36  N1a N    18.0399  -20.7253
            37  O5a O    19.2476  -18.6405
            38  N5x N    12.0067  -16.8695
            39  C8x C    13.2262  -14.7850
            40  C8y C    10.8687  -16.1727
            41  C8x C    12.0183  -14.0823
            42  C8y C    10.8805  -14.7733
            43  C8x C     9.6027  -16.8695
            44  C8x C     9.6027  -14.0765
            45  C8x C     8.3950  -16.1727
            46  C8x C     8.3950  -14.7733
            47  C1a C    28.9034  -15.5166
            48  C1a C    28.3871  -13.6232
            49  C1a C    26.9938  -16.0371
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   13  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   34  38 2
            38   34  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45   44  46 1
            46    7   9 1
            47   17  20 1
            48   28  31 1
            49   41  42 1
            50   45  46 2
            51   16  47 1
            52   16  48 1
            53   16  49 1
///
ENTRY       D00430                      Drug
NAME        Secobarbital (USP/INN);
            Seconal (TN)
FORMULA     C12H18N2O3
EXACT_MASS  238.1317
MOL_WEIGHT  238.2829
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CA06
            Chemical structure group: DG00917
            Product (DG00917): D01310<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 76-73-3
            PubChem: 7847496
            ChEBI: 9073
            LigandBox: D00430
            NIKKAJI: J4.551I
ATOM        17
            1   C1z C    25.4856  -18.1010
            2   C5x C    25.4856  -19.5018
            3   C5x C    24.2717  -17.4006
            4   C1c C    26.8747  -18.1010
            5   C1b C    25.4799  -16.7060
            6   N1x N    24.2717  -20.2079
            7   O5x O    26.6997  -20.2079
            8   N1x N    23.0519  -18.1010
            9   O5x O    24.2717  -15.9998
            10  C1b C    27.5634  -16.8928
            11  C1a C    27.5751  -19.3149
            12  C2b C    26.6938  -16.0056
            13  C5x C    23.0519  -19.5018
            14  C1b C    28.9642  -16.8928
            15  C2a C    26.6938  -14.6108
            16  O5x O    21.8380  -20.2079
            17  C1a C    29.6587  -15.6847
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16   14  17 1
            17    8  13 1
///
ENTRY       D00431                      Drug
NAME        Metolazone (JAN/USP/INN);
            Zaroxolyn (TN)
FORMULA     C16H16ClN3O3S
EXACT_MASS  365.0601
MOL_WEIGHT  365.8345
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA08
            Product: D00431<US>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  DISEASE   Nephrotic syndrome [DS:H01657]
COMMENT     Sulfonamide derivative
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 17560-51-9
            PubChem: 7847497
            ChEBI: 64354
            LigandBox: D00431
            NIKKAJI: J3.450I
ATOM        24
            1   C8y C    22.2608  -17.1556
            2   C8y C    22.2434  -18.5423
            3   C5x C    23.4727  -16.4797
            4   C8x C    21.0664  -16.4448
            5   N1x N    23.4319  -19.2532
            6   C8x C    21.0256  -19.2299
            7   N1y N    24.6613  -17.1906
            8   O5x O    23.4260  -15.0871
            9   C8y C    19.7786  -17.1206
            10  C1y C    24.6439  -18.5773
            11  C8y C    19.8312  -18.5190
            12  C8y C    25.8791  -16.5147
            13  S4a S    18.6542  -16.4040
            14  C1a C    25.8384  -19.2939
            15  X   Cl   18.6134  -19.1949
            16  C8y C    25.8908  -15.1221
            17  C8x C    27.0676  -17.2313
            18  N1a N    17.5123  -15.6699
            19  O3c O    19.4933  -15.2444
            20  O3c O    17.7220  -17.7091
            21  C8x C    27.1085  -14.4462
            22  C1a C    24.6904  -14.4112
            23  C8x C    28.2854  -16.5554
            24  C8x C    28.3087  -15.1570
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   13  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   21  24 1
            24    7  10 1
            25    9  11 1
            26   23  24 2
///
ENTRY       D00432                      Drug
NAME        Nadolol (JP18/USP/INN);
            Corgard (TN)
FORMULA     C17H27NO4
EXACT_MASS  309.194
MOL_WEIGHT  309.4006
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2123 2149
            ATC code: C07AA12
            Product: D00432<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta-Adrenergic receptor antagonist
  DISEASE   Angina Pectoris [DS:H01632]
            Hypertension [DS:H01633]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 42200-33-9
            PubChem: 7847498
            ChEBI: 7444
            LigandBox: D00432
            NIKKAJI: J16.444E
ATOM        22
            1   O2a O    25.1300  -25.3400
            2   C1b C    26.3200  -24.6400
            3   C1c C    27.5800  -25.3400
            4   C1b C    28.7700  -24.6400
            5   O1a O    27.5800  -26.8100
            6   N1b N    29.9600  -25.3400
            7   C1d C    31.2200  -24.6400
            8   C1a C    32.4800  -25.3400
            9   C1a C    31.2200  -23.4500
            10  C1a C    32.4800  -23.9400
            11  C8y C    25.1300  -26.7400
            12  C8y C    23.9400  -27.4400
            13  C8y C    23.9400  -28.8400
            14  C8x C    25.1300  -29.5400
            15  C8x C    26.3200  -28.8400
            16  C8x C    26.3200  -27.4400
            17  C1x C    22.7276  -26.7400
            18  C1y C    21.5151  -27.4400
            19  C1y C    21.5151  -28.8400
            20  C1x C    22.7276  -29.5400
            21  O1a O    20.2840  -26.7290
            22  O1a O    20.2840  -29.5510
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  20 1
            22   18  21 1 #Up
            23   19  22 1 #Up
///
ENTRY       D00433                      Drug
NAME        Sulfadiazine, silver (USP);
            Sulfadiazine silver (JP18);
            Silvadene (TN)
FORMULA     C10H9N4O2S. Ag
EXACT_MASS  355.9497
MOL_WEIGHT  357.1373
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01785  Intermediate-acting sulfonamide
REMARK      Therapeutic category: 2633
            ATC code: D06BA01 J01EC02
            Chemical structure group: DG00599
            Product (DG00599): D00587<US> D00433<JP/US>
EFFICACY    Antibacterial (topical), Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 22199-08-2
            PubChem: 7847499
            ChEBI: 9142
            LigandBox: D00433
            NIKKAJI: J550.743J
ATOM        18
            1   C8y C    24.2684  -17.0689
            2   S4a S    25.4787  -16.3673
            3   C8x C    24.2741  -18.4665
            4   C8x C    23.0638  -16.3673
            5   N1b N    26.6891  -17.0689 #-
            6   O3c O    26.4610  -15.3792
            7   O3c O    24.4788  -15.3792
            8   C8x C    23.0638  -19.1682
            9   C8x C    21.8534  -17.0572
            10  C8y C    27.9052  -16.3673
            11  C8y C    21.8477  -18.4665
            12  N5x N    27.8995  -14.9639
            13  N5x N    29.1097  -17.0689
            14  N1a N    20.6373  -19.1622
            15  C8x C    29.1097  -14.2623
            16  C8x C    30.3200  -16.3732
            17  C8x C    30.3259  -14.9639
            18  Z   Ag   26.6605  -18.9740 #+
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
///
ENTRY       D00434                      Drug
NAME        Simvastatin (JP18/USP/INN);
            MK-733;
            Zocor (TN)
FORMULA     C25H38O5
EXACT_MASS  418.2719
MOL_WEIGHT  418.5662
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG02856  SLCO1B1 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AA01
            Product: D00434<JP/US>
            Product (mixture): D10257<US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Hyperlipidemia [DS:H01635]
            Heterozygous familial hypercholesterolemia [DS:H00155]
COMMENT     mixture of Juvisync (TN)
            Active form of prodrug: Simvastatin acid [CPD:C21581]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: SLCO1B1 [HSA:10599]
INTERACTION  
DBLINKS     CAS: 79902-63-9
            PubChem: 7847500
            ChEBI: 9150
            LigandBox: D00434
            NIKKAJI: J152.218C
ATOM        30
            1   C1y C    19.2474  -18.6526
            2   C1y C    18.0208  -17.9416
            3   C2y C    19.2415  -20.0690
            4   C1y C    20.4741  -17.9476
            5   O7a O    18.0208  -16.5254
            6   C1x C    16.7882  -18.6526
            7   C2x C    20.4622  -20.7862
            8   C2x C    18.0208  -20.7801
            9   C1b C    20.4801  -16.5312
            10  C1y C    21.7008  -18.6646
            11  C7a C    16.7941  -15.8142
            12  C1y C    16.7882  -20.0690
            13  C2x C    21.6950  -20.0809
            14  C1d C    15.5674  -16.5254
            15  O6a O    16.8001  -14.3977
            16  C1a C    15.5615  -20.7801
            17  C1b C    14.3406  -15.8142
            18  C1a C    16.0356  -17.4793
            19  C1a C    14.8248  -17.5491
            20  C1a C    13.1140  -16.5194
            21  C1a C    22.9237  -17.9663
            22  C1b C    21.6950  -15.8392
            23  C1y C    21.7333  -14.4397
            24  O7x O    22.9478  -13.7290
            25  C7x C    22.9396  -12.3297
            26  C1x C    21.7236  -11.6371
            27  C1y C    20.5558  -12.3479
            28  C1x C    20.5639  -13.7472
            29  O1a O    19.3289  -11.6357
            30  O6a O    24.1539  -11.6188
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   17  20 1
            20    8  12 1
            21   10  13 1
            22   10  21 1 #Up
            23    9  22 1
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   27  29 1 #Up
            32   25  30 2
///
ENTRY       D00435                      Drug
NAME        Nevirapine (JAN/USP/INN);
            Viramune (TN)
  ABBR      NVP
FORMULA     C15H14N4O
EXACT_MASS  266.1168
MOL_WEIGHT  266.2979
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07263
            Therapeutic category: 6250
            ATC code: J05AG01
            Product: D00435<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 129618-40-2
            PubChem: 7847501
            ChEBI: 63613
            PDB-CCD: NVP
            LigandBox: D00435
            NIKKAJI: J420.601K
ATOM        20
            1   C5x C    16.4500  -10.0100
            2   C8y C    15.6100   -8.8900
            3   C8y C    15.9600   -7.5600
            4   N1y N    17.2200   -7.0000
            5   N1x N    17.8500  -10.0100
            6   C8y C    18.4800   -7.6300
            7   C8y C    18.7600   -8.9600
            8   N5x N    14.9100   -6.5800
            9   C8x C    13.5800   -7.0000
            10  C8x C    13.2300   -8.3300
            11  C8x C    14.2800   -9.3100
            12  C8y C    20.0900   -9.3800
            13  C8x C    21.1400   -8.4700
            14  C8x C    20.8600   -7.0700
            15  N5x N    19.5300   -6.6500
            16  O5x O    15.8200  -11.2700
            17  C1y C    17.2200   -5.6000
            18  C1a C    20.3700  -10.7800
            19  C1x C    17.9200   -4.4100
            20  C1x C    16.5200   -4.4100
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 2
            19    4  17 1
            20   12  18 1
            21   19  20 1
            22   20  17 1
            23   17  19 1
///
ENTRY       D00436                      Drug
NAME        Niclosamide (USAN/INN);
            Niclocide (TN)
FORMULA     C13H8Cl2N2O4
EXACT_MASS  325.9861
MOL_WEIGHT  327.1196
REMARK      ATC code: P02DA01
EFFICACY    Anthelmintic
COMMENT     Salicylanilide [CPD:C18915] derivative
DBLINKS     CAS: 50-65-7
            PubChem: 7847502
            ChEBI: 7553
            LigandBox: D00436
            NIKKAJI: J4.106H
ATOM        21
            1   C8y C    22.6746  -15.9368
            2   C5a C    23.8527  -16.6541
            3   C8y C    22.7096  -14.5487
            4   C8x C    21.4440  -16.5958
            5   N1b N    25.0716  -16.0009
            6   O5a O    23.8876  -18.0422
            7   C8x C    21.5197  -13.8197
            8   O1a O    23.9286  -13.8838
            9   C8y C    20.2657  -15.8784
            10  C8y C    26.2556  -16.7184
            11  C8x C    20.3007  -14.4846
            12  X   Cl   19.0467  -16.5376
            13  C8y C    27.4572  -16.0359
            14  C8x C    26.2556  -18.1123
            15  C8x C    28.6586  -16.7241
            16  X   Cl   27.4572  -14.6478
            17  C8x C    27.4572  -18.8062
            18  C8y C    28.6586  -18.1065
            19  N2b N    29.8601  -18.8062 #+
            20  O3a O    31.1723  -17.8264
            21  O3a O    29.8659  -20.2177 #-
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21    9  11 1
            22   17  18 1
///
ENTRY       D00437                      Drug
NAME        Nifedipine (JP18/USP/INN);
            Adalat (TN);
            Afeditab CR (TN);
            Procardia (TN)
FORMULA     C17H18N2O6
EXACT_MASS  346.1165
MOL_WEIGHT  346.3346
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07266
            Therapeutic category: 2171
            ATC code: C08CA05
            Product: D00437<JP/US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
            Vasospastic angina [DS:H01632]
            Chronic stable angina [DS:H01632]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 21829-25-4
            PubChem: 7847503
            ChEBI: 7565
            PDB-CCD: C5U
            LigandBox: D00437
            NIKKAJI: J3.467C
ATOM        25
            1   C1y C    25.0718  -15.8137
            2   C8y C    25.0602  -18.1895
            3   C2y C    23.9336  -15.1657
            4   C2y C    26.2101  -15.1657
            5   C8y C    23.9161  -18.8492
            6   C8x C    26.1927  -18.8492
            7   C2y C    23.9336  -13.8522
            8   C7a C    22.8010  -15.8137
            9   C2y C    26.2101  -13.8522
            10  C7a C    27.3427  -15.8137
            11  C8x C    23.9161  -20.1509
            12  N2b N    22.7953  -18.1895 #+
            13  C8x C    26.1927  -20.1509
            14  N1x N    25.0718  -13.1984
            15  C1a C    22.8010  -13.1984
            16  O7a O    21.6687  -15.1657
            17  O6a O    22.8070  -17.0279
            18  C1a C    27.3427  -13.1984
            19  O7a O    28.4693  -15.1657
            20  O6a O    27.3427  -17.1271
            21  C8x C    25.0602  -20.8163
            22  O3a O    24.2896  -17.2029
            23  O3a O    20.9448  -19.4212 #-
            24  C1a C    20.5362  -15.8137
            25  C1a C    29.6018  -15.8137
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   12  22 2
            22   12  23 1
            23   16  24 1
            24   19  25 1
            25    9  14 1
            26   13  21 2
///
ENTRY       D00438                      Drug
NAME        Nimodipine (USP/INN);
            Nimotop (TN);
            Nymalize (TN)
FORMULA     C21H26N2O7
EXACT_MASS  418.174
MOL_WEIGHT  418.4403
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07267
            ATC code: C08CA06
            Product: D00438<US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 66085-59-4
            PubChem: 7847504
            ChEBI: 7575
            LigandBox: D00438
            NIKKAJI: J19.052G
ATOM        30
            1   C1y C    26.2694  -15.6084
            2   C8y C    26.2694  -17.0125
            3   C2y C    25.0525  -14.9064
            4   C2y C    27.4745  -14.9064
            5   C8x C    25.0525  -17.7086
            6   C8x C    27.4804  -17.7086
            7   C2y C    25.0525  -13.5141
            8   C7a C    23.8415  -15.6084
            9   C2y C    27.4745  -13.5141
            10  C7a C    28.6913  -15.6084
            11  C8y C    25.0525  -19.1127
            12  C8x C    27.4804  -19.1127
            13  N1x N    26.2694  -12.8120
            14  C1a C    23.8415  -12.8120
            15  O7a O    22.6305  -14.9064
            16  O6a O    23.8415  -17.0125
            17  C1a C    28.6913  -12.8120
            18  O7a O    29.9022  -14.9064
            19  O6a O    28.6913  -17.0066
            20  C8x C    26.2694  -19.8087
            21  N2b N    23.8475  -19.8147 #+
            22  C1b C    21.4195  -15.6084
            23  C1c C    31.1132  -15.6084
            24  O3a O    22.6305  -19.1127
            25  O3a O    23.8475  -21.2070 #-
            26  C1b C    20.2028  -14.9122
            27  C1a C    32.3242  -14.9064
            28  C1a C    31.0492  -17.0066
            29  O2a O    18.9918  -15.6142
            30  C1a C    17.7750  -14.9122
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   26  29 1
            29   29  30 1
            30    9  13 1
            31   12  20 2
///
ENTRY       D00439                      Drug
NAME        Nitrofurantoin (JAN/USP/INN);
            Furadantin (TN);
            Macrobid (TN)
  ABBR      NIT
FORMULA     C8H6N4O5
EXACT_MASS  238.0338
MOL_WEIGHT  238.157
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
              DG01552  Hydantoin type nitrofuran
REMARK      Same as: C07268
            ATC code: J01XE01
            Product: D00439<US>
EFFICACY    Antibacterial
  DISEASE   Uncomplicated urinary tract infection [DS:H01176]
INTERACTION  
DBLINKS     CAS: 67-20-9
            PubChem: 7847505
            ChEBI: 71415
            PDB-CCD: U6Z
            LigandBox: D00439
            NIKKAJI: J1.410I
ATOM        17
            1   N1x N    23.7300  -16.2400
            2   C5x C    23.3100  -14.9800
            3   C1x C    21.9800  -14.9800
            4   N1y N    21.5600  -16.2400
            5   C5x C    22.6100  -17.0800
            6   O5x O    22.6100  -18.4800
            7   O5x O    24.0800  -13.8600
            8   N2b N    20.3700  -16.9400
            9   C2b C    19.1800  -16.2400
            10  C8y C    17.9900  -16.9400
            11  O2x O    16.8700  -16.1000
            12  C8y C    15.7500  -16.9400
            13  C8x C    16.1700  -18.2700
            14  C8x C    17.5700  -18.2700
            15  N2b N    14.6300  -16.2400 #+
            16  O3a O    13.1600  -17.2200 #-
            17  O3a O    14.6300  -14.9100
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
            8     8   9 2
            9     8   4 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D00440                      Drug
NAME        Nizatidine (JP18/USP/INN);
            Acinon (TN);
            Axid (TN)
FORMULA     C12H21N5O2S2
EXACT_MASS  331.1137
MOL_WEIGHT  331.4574
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      Same as: C07270
            Therapeutic category: 2325
            ATC code: A02BA04
            Product: D00440<JP/US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
  DISEASE   Duodenal ulcer [DS:H01634]
            GERD [DS:H01602]
            Gastric ulcer [DS:H01634]
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 76963-41-2
            PubChem: 7847506
            ChEBI: 7601
            LigandBox: D00440
            NIKKAJI: J32.887A
ATOM        21
            1   C1b C    21.6127  -25.2508
            2   S2a S    22.8717  -24.5514
            3   C1b C    24.0608  -25.2508
            4   C1b C    25.2498  -24.5514
            5   N1b N    26.5088  -25.2508
            6   C2c C    27.6979  -24.5514
            7   C8y C    20.4236  -24.5514
            8   N5x N    20.4236  -23.1525
            9   C8y C    19.0946  -22.7328
            10  S2x S    18.2553  -23.8519
            11  C8x C    19.0946  -24.9710
            12  C1b C    18.6750  -21.4038
            13  C2b C    28.9569  -25.2508
            14  N1c N    17.3091  -21.1017
            15  C1a C    16.3385  -22.1622
            16  C1a C    16.8910  -19.7792
            17  N2b N    30.1567  -24.5315 #+
            18  O3a O    31.3796  -25.2108
            19  O3a O    30.1338  -23.1526 #-
            20  N1b N    27.7512  -23.1705
            21  C1a C    26.5443  -22.4100
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    7  11 2
            12    9  12 1
            13    6  13 2
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   17  18 2
            19   17  19 1
            20    6  20 1
            21   20  21 1
///
ENTRY       D00441                      Drug
NAME        Octabenzone (USAN)
FORMULA     C21H26O3
EXACT_MASS  326.1882
MOL_WEIGHT  326.4293
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 1843-05-6
            PubChem: 7847507
            LigandBox: D00441
            NIKKAJI: J7.792E
ATOM        24
            1   C8x C     7.6023  -14.8328
            2   C8x C     7.6023  -13.4334
            3   C8x C     8.8150  -12.7337
            4   C8y C    10.0278  -13.4334
            5   C8x C    10.0278  -14.8328
            6   C8x C     8.8150  -15.5325
            7   C5a C    11.2407  -12.7337
            8   C8y C    12.4534  -13.4334
            9   O5a O    11.2407  -11.3344
            10  C8x C    13.6662  -12.7337
            11  C8x C    14.8791  -13.4334
            12  C8y C    14.8791  -14.8328
            13  C8x C    13.6662  -15.5325
            14  C8y C    12.4534  -14.8328
            15  O1a O    11.2407  -15.5325
            16  O2a O    16.0918  -15.5325
            17  C1b C    17.3046  -14.8328
            18  C1b C    18.5174  -15.5325
            19  C1b C    19.7302  -14.8328
            20  C1b C    20.9430  -15.5325
            21  C1b C    22.1558  -14.8328
            22  C1b C    23.3686  -15.5325
            23  C1b C    24.5814  -14.8328
            24  C1a C    25.7942  -15.5325
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
///
ENTRY       D00442                      Drug
NAME        Octreotide (USAN/INN)
FORMULA     C49H66N10O10S2
EXACT_MASS  1018.4405
MOL_WEIGHT  1019.2393
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      Same as: C07306
            ATC code: H01CB02
            Chemical structure group: DG00501
            Product (DG00501): D02250<JP> D06495<US>
EFFICACY    Antisecretory (hormone), Somatostatin receptor agonist
TARGET      SSTR2 [HSA:6752] [KO:K04218]
INTERACTION  
DBLINKS     CAS: 83150-76-9
            PubChem: 7847508
            ChEBI: 7726
            LigandBox: D00442
            NIKKAJI: J23.724H
ATOM        71
            1   C8y C    28.5471  -22.7591
            2   C8x C    27.8410  -23.9662
            3   C8x C    28.5335  -25.1812
            4   C8x C    29.9318  -25.1890
            5   C8x C    30.6378  -23.9818
            6   C8y C    29.9454  -22.7669
            7   N4x N    30.3847  -21.4319
            8   C8x C    29.2508  -20.6073
            9   C8y C    28.1170  -21.4319
            10  N1b N    20.8593  -14.4148
            11  C1y C    22.0736  -15.1137
            12  C1x C    23.2877  -14.4148
            13  S3x S    24.5020  -15.1137
            14  S3x S    25.7163  -14.4148
            15  C1x C    26.9234  -15.1137
            16  C1y C    28.1375  -14.4148
            17  N1x N    29.3518  -15.1137
            18  C5x C    22.0736  -16.5257
            19  O5x O    20.8559  -17.2246
            20  C5x C    30.5701  -14.4163
            21  C1y C    31.7869  -15.1166
            22  O5x O    30.5718  -13.0114
            23  N1x N    31.7852  -16.5286
            24  C1c C    33.0052  -14.4192
            25  O1a O    34.2219  -15.1196
            26  C1a C    33.0069  -13.0143
            27  C5x C    30.5669  -17.2259
            28  C1y C    30.5652  -18.6237
            29  O5x O    29.3501  -16.5257
            30  N1x N    29.3467  -19.3353
            31  C5x C    28.1301  -18.6279
            32  C1y C    26.9117  -19.3324
            33  O5x O    28.1318  -17.2230
            34  N1x N    25.7020  -18.6251
            35  C5x C    24.4837  -19.3295
            36  C1y C    23.2669  -18.6222
            37  C1b C    22.0485  -19.3267
            38  N1x N    23.2686  -17.2173
            39  O5x O    24.4820  -20.7273
            40  C8y C    22.0468  -20.7244
            41  C5a C    28.1375  -13.0170
            42  O5a O    29.3481  -12.3181
            43  N1b N    26.9272  -12.3181
            44  C1c C    26.9272  -10.9204
            45  C1c C    25.7166  -10.2215
            46  C1b C    28.1375  -10.2215
            47  O1a O    29.3378  -10.9134
            48  C1a C    24.5061  -10.9204
            49  O1a O    25.7166   -8.8237
            50  C5a C    19.6498  -15.1154
            51  C1c C    18.4384  -14.4180
            52  O5a O    19.6516  -16.5132
            53  N1a N    18.4365  -13.0202
            54  C1b C    17.2287  -15.1186
            55  C8x C    20.8398  -21.4174
            56  C8x C    20.8381  -22.8151
            57  C8x C    22.0478  -23.5156
            58  C8x C    23.2591  -22.8180
            59  C8x C    23.2608  -21.4203
            60  C1b C    26.9082  -20.7302
            61  C1b C    31.7769  -19.3204
            62  C1b C    32.9861  -18.6191
            63  C1b C    34.1980  -19.3158
            64  C1b C    35.4071  -18.6146
            65  N1a N    36.6191  -19.3112
            66  C8y C    16.0173  -14.4212
            67  C8x C    16.0085  -13.0306
            68  C8x C    14.7970  -12.3334
            69  C8x C    13.5875  -13.0338
            70  C8x C    13.5894  -14.4316
            71  C8x C    14.8008  -15.1289
BOND        75
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
///
ENTRY       D00443                      Drug
NAME        Spironolactone (JP18/USP/INN);
            Aldactone (TN)
FORMULA     C24H32O4S
EXACT_MASS  416.2021
MOL_WEIGHT  416.5735
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
             DG01885  Potassium-sparing diuretic
REMARK      Same as: C07310
            Therapeutic category: 2133
            ATC code: C03DA01
            Product: D00443<JP/US>
            Product (mixture): D10270<US>
EFFICACY    Antihypertensive, Diuretic, Aldosterone antagonist
  DISEASE   Primary hyperaldosteronism [DS:H01603]
            Nephrotic syndrome [DS:H01657]
            Essential hypertension [DS:H01633]
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 52-01-7
            PubChem: 7847509
            ChEBI: 9241
            PDB-CCD: SNL
            LigandBox: D00443
            NIKKAJI: J4.474A
ATOM        29
            1   C1z C    28.2976  -16.1582
            2   C1z C    27.0958  -16.8292
            3   C1x C    29.4642  -16.8582
            4   O7x O    29.4059  -15.3591
            5   C1x C    27.1950  -15.3533
            6   C1y C    27.0784  -18.2059
            7   C1x C    25.9176  -16.1408
            8   C1a C    26.4017  -15.2890
            9   C1x C    29.4468  -18.2292
            10  C7x C    28.9917  -14.0524
            11  C1x C    27.6209  -14.0466
            12  C1y C    25.8942  -18.8825
            13  C1x C    24.7217  -16.8175
            14  O6a O    29.8026  -12.9499
            15  C1y C    24.7100  -18.1883
            16  C1y C    25.8942  -20.2533
            17  C1z C    23.5199  -18.8709
            18  C1x C    24.6983  -20.9417
            19  S2a S    27.0784  -20.9476
            20  C2y C    23.5142  -20.2417
            21  C1x C    22.3300  -18.1825
            22  C1a C    23.5082  -17.4942
            23  C5a C    28.2683  -20.2593
            24  C2x C    22.3300  -20.9359
            25  C1x C    21.1398  -18.8709
            26  C1a C    29.4525  -20.9476
            27  O5a O    28.2743  -18.8825
            28  C5x C    21.1398  -20.2417
            29  O5x O    19.9499  -20.9359
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   28  29 2
            29    6   9 1
            30   10  11 1
            31   13  15 1
            32   18  20 1
            33   25  28 1
///
ENTRY       D00444                      Drug
NAME        Stanozolol (JAN/USP/INN);
            Winstrol (TN)
FORMULA     C21H32N2O
EXACT_MASS  328.2515
MOL_WEIGHT  328.4916
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C07311
            ATC code: A14AA02
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 10418-03-8 302-96-5
            PubChem: 7847510
            ChEBI: 9249
            LigandBox: D00444
            NIKKAJI: J3.432K
ATOM        24
            1   C1y C    25.4449  -17.0275
            2   C1y C    26.6319  -17.6474
            3   C1z C    24.2462  -17.7057
            4   C1x C    25.4449  -15.6768
            5   C1y C    27.8189  -17.0275
            6   C1x C    26.6319  -19.0565
            7   C1y C    24.2462  -19.0565
            8   C1x C    23.0709  -17.0275
            9   C1a C    24.2462  -16.3375
            10  C1x C    26.6319  -14.9926
            11  C1z C    27.8189  -15.6768
            12  C1x C    30.1520  -17.0217
            13  C1x C    25.4449  -19.7290
            14  C1x C    23.0709  -19.7290
            15  C8y C    21.8782  -17.7057
            16  C1z C    28.9767  -14.9869
            17  C1a C    27.8189  -14.3612
            18  C1x C    30.1520  -15.6709
            19  C8y C    21.8782  -19.0565
            20  C8x C    20.6912  -17.1738
            21  C1a C    30.1754  -14.2852
            22  O1a O    28.9650  -13.4495
            23  N4x N    20.4631  -19.5244
            24  N5x N    19.6211  -18.1736
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1 #Down
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 2
            24    7  13 1
            25   10  11 1
            26   15  19 2
            27   16  18 1
            28   23  24 1
///
ENTRY       D00445                      Drug
NAME        Stavudine (USAN/INN);
            Sanilvudine (JAN);
            Zerit (TN)
  ABBR      d4T
FORMULA     C10H12N2O4
EXACT_MASS  224.0797
MOL_WEIGHT  224.2133
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      Same as: C07312
            ATC code: J05AF04
            Product: D00445<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 3056-17-5
            PubChem: 7847511
            ChEBI: 63581
            LigandBox: D00445
            NIKKAJI: J83.276F
ATOM        16
            1   C1y C    23.3375  -17.1684
            2   N4y N    24.7304  -16.2773
            3   O2x O    22.2047  -16.3383
            4   C2x C    22.8796  -18.5037
            5   C8y C    25.9417  -15.5769
            6   C8x C    23.5292  -15.5678
            7   C1y C    21.0616  -17.1462
            8   C2x C    21.4815  -18.4900
            9   N4x N    25.9604  -14.1782
            10  O5x O    27.1422  -16.2880
            11  C8y C    23.5311  -14.1636
            12  C1b C    19.7320  -16.7119
            13  C8y C    24.7525  -13.4704
            14  C1a C    22.3517  -13.3997
            15  O1a O    18.6814  -17.6318
            16  O5x O    24.7621  -12.0810
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16    7   8 1
            17   11  13 1
///
ENTRY       D00446                      Drug
NAME        Sucralfate (USP/INN);
            Sucralfate hydrate (JP18);
            Carafate (TN)
FORMULA     C12H14O11R8. xAlH3O3. yH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            ATC code: A02BX02
            Chemical structure group: DG00025
            Product (DG00025): D00446<JP/US>
EFFICACY    Anti-ulcerative, Antipepcin
  DISEASE   Duodenal ulcer [DS:H01634]
COMMENT     R: SO3Al(OH)2
INTERACTION  
DBLINKS     PubChem: 7847512
ATOM        36
            1   C1z C    21.3189  -14.4796
            2   C1y C    21.7452  -15.7816
            3   O2a O    19.9999  -15.4079
            4   O2x O    22.4866  -13.6390
            5   C1b C    20.3381  -13.4814
            6   C1y C    23.1638  -15.7816
            7   O2a O    20.9221  -16.9200
            8   C1y C    18.7914  -16.1085
            9   C1y C    23.6133  -14.4563
            10  O2a O    23.9753  -16.9257
            11  R   R    21.4941  -18.1926
            12  C1y C    18.7914  -17.5096
            13  O2x O    17.5653  -15.4079
            14  C1b C    24.9503  -14.0361
            15  R   R    23.3915  -18.1985
            16  C1y C    17.5653  -18.2102
            17  O2a O    19.9940  -18.2102
            18  C1y C    16.3628  -16.1142
            19  C1y C    16.3628  -17.5096
            20  O2a O    17.5596  -19.6054
            21  R   R    19.9882  -19.6054
            22  C1b C    15.1484  -15.4079
            23  O2a O    15.1484  -18.2102
            24  R   R    16.3452  -20.3003
            25  O2a O    25.9815  -14.9828
            26  R   R    27.3074  -14.5660
            27  O2a O    19.0062  -13.8264
            28  R   R    18.0580  -12.8621
            29  O2a O    13.9161  -16.1145
            30  R   R    12.7100  -15.4133
            31  R   R    13.9105  -17.4949
            32  Z   Al   28.5340  -18.6793
            33  O1a O    28.5269  -17.2825
            34  O1a O    27.3279  -19.3838
            35  O1a O    29.9571  -19.3716
            36  O0  O    35.1075  -18.3830
BOND        35
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1 #Down
            5     8   3 1 #Down
            6     4   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     8  12 1
            10    8  13 1
            11    9  14 1 #Down
            12   10  15 1
            13   12  16 1
            14   12  17 1 #Down
            15   13  18 1
            16   16  19 1
            17   16  20 1 #Up
            18   17  21 1
            19   18  22 1 #Up
            20   19  23 1 #Down
            21   20  24 1
            22    6   9 1
            23   18  19 1
            24    1   2 1
            25    1   3 1 #Down
            26   14  25 1
            27   25  26 1
            28    5  27 1
            29   27  28 1
            30   22  29 1
            31   29  30 1
            32   23  31 1
            33   32  33 1
            34   32  34 1
            35   32  35 1
BRACKET     1    26.1800  -20.3700   26.1800  -16.4500
            1    31.0800  -16.4500   31.0800  -20.3700
            1  x
  ORIGINAL  1   32  33  34  35
  REPEAT    1 
            2    33.4600  -19.3200   33.4600  -17.4300
            2    35.5600  -17.4300   35.5600  -19.3200
            2  y
  ORIGINAL  2   36
  REPEAT    2 
///
ENTRY       D00447                      Drug
NAME        Sulfamethoxazole (JP18/USP/INN);
            Gantanol (TN)
FORMULA     C10H11N3O3S
EXACT_MASS  253.0521
MOL_WEIGHT  253.2776
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01785  Intermediate-acting sulfonamide
REMARK      Same as: C07315
            ATC code: J01EC01
            Chemical structure group: DG02848
            Product (mixture): D00285<JP/US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 723-46-6
            PubChem: 7847513
            ChEBI: 9332
            PDB-CCD: 08D
            LigandBox: D00447
            NIKKAJI: J4.525J
ATOM        17
            1   C8y C    16.8090  -16.2245
            2   S4a S    18.0232  -15.5124
            3   C8x C    16.8147  -17.6257
            4   C8x C    15.5946  -15.5239
            5   N1b N    19.2316  -16.2129
            6   O3c O    17.0191  -14.5199
            7   O3c O    19.0098  -14.5199
            8   C8x C    15.6005  -18.3262
            9   C8x C    14.4505  -16.2304
            10  C8y C    20.4401  -15.5066
            11  C8y C    14.3861  -17.6316
            12  C8x C    21.6485  -16.2072
            13  N5x N    20.7377  -14.1462
            14  N1a N    13.1603  -18.3203
            15  C8y C    22.6876  -15.2729
            16  O2x O    22.1155  -14.0003
            17  C1a C    24.0888  -15.2671
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 1
///
ENTRY       D00448                      Drug
NAME        Sulfasalazine (USP/INN);
            Salazosulfapyridine (JP18);
            Azulfidine (TN)
FORMULA     C18H14N4O5S
EXACT_MASS  398.0685
MOL_WEIGHT  398.3926
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Transporter substrate
             DG01913  ABCG2 substrate
REMARK      Same as: C07316
            Therapeutic category: 6219
            ATC code: A07EC01
            Product: D00448<JP/US>
EFFICACY    Anti-inflammatory disease, Antirheumatic
  DISEASE   Ulcerative colitis [DS:H01466]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
COMMENT     Sulfonamide, Salicylic acid derivative
METABOLISM  Transporter: ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 599-79-1
            PubChem: 7847514
            ChEBI: 9334
            PDB-CCD: SAS
            LigandBox: D00448
            NIKKAJI: J2.073G
ATOM        28
            1   C8y C    28.3837  -14.8490
            2   S4a S    29.5179  -14.1825
            3   C8x C    28.3837  -16.1643
            4   C8x C    27.2437  -14.1825
            5   N1b N    30.6638  -14.8490
            6   O3c O    28.3779  -13.2470
            7   O3c O    30.6989  -13.2470
            8   C8x C    27.2437  -16.8190
            9   C8x C    26.1096  -14.8490
            10  C8y C    31.8038  -14.1825
            11  C8y C    26.1096  -16.1643
            12  C8x C    31.7921  -12.8670
            13  N5x N    32.9438  -14.8373
            14  N2b N    24.9637  -16.8190
            15  C8x C    32.9321  -12.2063
            16  C8x C    34.0838  -14.1766
            17  N2b N    23.6424  -16.1234
            18  C8x C    34.0780  -12.8613
            19  C8y C    22.3504  -16.8718
            20  C8x C    22.3504  -18.3683
            21  C8x C    21.0585  -16.1234
            22  C8y C    21.0585  -19.1166
            23  C8x C    19.7604  -16.8718
            24  C8y C    19.7664  -18.3683
            25  C6a C    21.0585  -20.6134
            26  O1a O    18.4685  -19.1226
            27  O6a O    22.3563  -21.3615
            28  O6a O    19.7664  -21.3615
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28    9  11 2
            29   16  18 2
            30   23  24 2
///
ENTRY       D00449                      Drug
NAME        Sulfinpyrazone (JAN/USP/INN);
            Anturane (TN)
FORMULA     C23H20N2O3S
EXACT_MASS  404.1195
MOL_WEIGHT  404.4815
CLASS       Musculo-skeletal system agent
             DG02042  Uricosurics
REMARK      Same as: C07317
            ATC code: M04AB02
EFFICACY    Gout suppressant, Uricosuric
INTERACTION  
DBLINKS     CAS: 57-96-5
            PubChem: 7847515
            ChEBI: 9342
            LigandBox: D00449
            NIKKAJI: J1.384F
ATOM        29
            1   C1y C    28.7311  -24.7549
            2   C5x C    27.8926  -23.6369
            3   N1y N    26.5882  -24.0562
            4   N1y N    26.5882  -25.5003
            5   C5x C    27.8926  -25.9195
            6   C8x C    22.9083  -21.9598
            7   C8x C    22.9083  -23.3573
            8   C8x C    24.1194  -24.0562
            9   C8y C    25.3305  -23.3573
            10  C8x C    25.3305  -21.9598
            11  C8x C    24.1194  -21.2611
            12  C8x C    22.9083  -26.1990
            13  C8x C    22.9083  -27.5965
            14  C8x C    24.1194  -28.2952
            15  C8x C    25.3305  -27.5965
            16  C8y C    25.3305  -26.1990
            17  C8x C    24.1194  -25.5003
            18  O5x O    28.3118  -22.3325
            19  O5x O    28.3118  -27.2238
            20  C1b C    29.9124  -25.4800
            21  C1b C    31.1249  -24.7800
            22  S4a S    32.3373  -25.4800
            23  C8y C    33.5497  -24.7800
            24  C8x C    34.7622  -25.4800
            25  C8x C    35.9746  -24.7800
            26  C8x C    35.9746  -23.3800
            27  C8x C    34.7622  -22.6800
            28  C8x C    33.5497  -23.3800
            29  O3c O    32.3373  -26.8800
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    9   3 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16   4 1
            20    2  18 2
            21    5  19 2
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   22  29 2
///
ENTRY       D00450                      Drug
NAME        Sulfisoxazole (JP18/USP);
            Sulfafurazole (INN);
            Gantrisin (TN)
FORMULA     C11H13N3O3S
EXACT_MASS  267.0678
MOL_WEIGHT  267.3042
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C07318
            ATC code: J01EB05 S01AB02
            Chemical structure group: DG00598
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 127-69-5
            PubChem: 7847516
            ChEBI: 102484
            LigandBox: D00450
            NIKKAJI: J4.409A
ATOM        18
            1   C8y C    24.9788  -17.2529
            2   S4a S    26.1670  -16.5539
            3   C8x C    24.9788  -18.7207
            4   C8x C    23.7206  -16.5539
            5   N1b N    27.4251  -17.2529
            6   O3c O    25.1884  -15.5753
            7   O3c O    27.1456  -15.5753
            8   C8x C    23.7905  -19.4197
            9   C8x C    22.5324  -17.3228
            10  C8y C    28.6134  -16.5539
            11  C8y C    22.5324  -18.7207
            12  N1a N    21.3441  -19.3498
            13  O2x O    29.7548  -17.3609
            14  N5x N    30.8752  -16.5247
            15  C8y C    30.4260  -15.2009
            16  C8y C    29.0282  -15.2189
            17  C1a C    31.2229  -14.0741
            18  C1a C    28.1970  -14.1053
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   15  17 1
            19   16  18 1
///
ENTRY       D00451                      Drug
NAME        Sumatriptan (JAN/USP/INN);
            Imigran (TN);
            Imitrex (TN)
FORMULA     C14H21N3O2S
EXACT_MASS  295.1354
MOL_WEIGHT  295.4004
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      Same as: C07319
            Therapeutic category: 2160
            ATC code: N02CC01
            Chemical structure group: DG00836
            Product (DG00836): D00451<JP/US> D00676<JP/US>
            Product (mixture): D11577<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Triptans
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: MAOA [HSA:4128]
INTERACTION  
DBLINKS     CAS: 103628-46-2
            PubChem: 7847517
            ChEBI: 10650
            LigandBox: D00451
            NIKKAJI: J128.634J
ATOM        20
            1   C8y C    27.5550  -17.9600
            2   C8y C    27.5609  -19.3636
            3   C8y C    28.8886  -17.5290
            4   C8x C    26.3496  -17.2496
            5   N4x N    28.8944  -19.7886
            6   C8x C    26.3438  -20.0565
            7   C8x C    29.7097  -18.6531
            8   C1b C    29.2031  -16.1606
            9   C8y C    25.1325  -17.9543
            10  C8x C    25.1384  -19.3576
            11  C1b C    30.5365  -15.7472
            12  C1b C    23.9154  -17.2612
            13  N1c N    30.8452  -14.3846
            14  S4a S    22.7101  -17.9659
            15  C1a C    32.1787  -13.9710
            16  C1a C    29.8203  -13.4353
            17  N1b N    21.5047  -17.2671
            18  O3c O    23.7001  -18.9675
            19  O3c O    21.7142  -18.9675
            20  C1a C    20.2933  -17.9717
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   17  20 1
            20    5   7 1
            21    9  10 2
///
ENTRY       D00452                      Drug
NAME        Suprofen (JAN/USP/INN);
            Profenal (TN)
FORMULA     C14H12O3S
EXACT_MASS  260.0507
MOL_WEIGHT  260.3083
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C07320
            Therapeutic category: 2649
            ATC code: M01AE07
            Product: D00452<JP>
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Propionic acid derivative
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 40828-46-4
            PubChem: 7847518
            ChEBI: 9362
            LigandBox: D00452
            NIKKAJI: J16.410K
ATOM        18
            1   C8y C    28.3224  -25.4481
            2   C5a C    27.1306  -26.1491
            3   C8x C    28.3224  -24.0460
            4   C8x C    29.5142  -26.1491
            5   C8y C    25.9388  -25.4481
            6   O5a O    27.1306  -27.5512
            7   C8x C    29.5142  -23.4151
            8   C8x C    30.7059  -25.5182
            9   C8x C    25.4481  -24.1161
            10  S2x S    24.7471  -26.2894
            11  C8y C    30.7761  -24.0460
            12  C8x C    24.0460  -24.0460
            13  C8x C    23.6254  -25.4481
            14  C1c C    31.9678  -23.4151
            15  C6a C    33.1596  -24.1161
            16  C1a C    31.9678  -22.0130
            17  O6a O    33.1596  -25.5182
            18  O6a O    34.3514  -23.4151
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18    8  11 1
            19   12  13 2
///
ENTRY       D00453                      Drug
NAME        Ofloxacin (JP18/USP/INN);
            Floxin (TN)
FORMULA     C18H20FN3O4
EXACT_MASS  361.1438
MOL_WEIGHT  361.3675
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07321
            Therapeutic category: 1319 1329 6241
            ATC code: J01MA01 S01AE01 S02AA16
            Chemical structure group: DG00616
            Product (DG00616): D00453<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 82419-36-1
            PubChem: 7847519
            ChEBI: 7731
            LigandBox: D00453
            NIKKAJI: J244.886F
ATOM        26
            1   C8y C    23.3739  -16.5390
            2   C8y C    22.1610  -17.2388
            3   C8y C    23.3739  -15.1396
            4   N4y N    24.5867  -17.2388
            5   C8y C    20.9481  -16.5390
            6   O2x O    22.1610  -18.6382
            7   C8y C    24.5867  -14.4398
            8   C8x C    22.1610  -14.4398
            9   C8x C    25.7996  -16.5390
            10  C1y C    24.5867  -18.6382
            11  N1y N    19.7353  -17.2388
            12  C8y C    20.9481  -15.1396
            13  C1x C    23.3739  -19.3379
            14  C8y C    25.7996  -15.1396
            15  O5x O    24.5867  -13.0404
            16  C1a C    25.7996  -19.3379
            17  C1x C    18.5224  -16.5390
            18  C1x C    19.7353  -18.6382
            19  X   F    19.7353  -14.4398
            20  C6a C    27.0125  -14.4398
            21  C1x C    17.3095  -17.2388
            22  C1x C    18.5224  -19.3379
            23  O6a O    27.0125  -13.0404
            24  O6a O    28.2253  -15.1396
            25  N1y N    17.3095  -18.6382
            26  C1a C    16.0967  -19.3379
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1
///
ENTRY       D00454                      Drug
NAME        Olanzapine (JAN/USP/INN);
            Zyprexa (TN)
FORMULA     C17H20N4S
EXACT_MASS  312.1409
MOL_WEIGHT  312.4325
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07322
            Therapeutic category: 1179 2391
            ATC code: N05AH03
            Chemical structure group: DG00898
            Product (DG00898): D00454<JP/US> D06623<US>
            Product (mixture): D10206<US> D12117<US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder, manic or mixed episodes [DS:H01653]
COMMENT     Multi-acting-receptor-targeting-antipsychotics (MARTA)
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR6 [HSA:3362] [KO:K04162]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 132539-06-1
            PubChem: 7847520
            ChEBI: 7735
            LigandBox: D00454
            NIKKAJI: J489.991A
ATOM        22
            1   C8y C    18.4919  -10.5513
            2   C8y C    17.6483   -9.4316
            3   C8y C    17.9905   -8.0673
            4   N4x N    19.2617   -7.4901
            5   N5x N    19.9065  -10.5817
            6   C8y C    20.5211   -8.1208
            7   C8y C    20.8046   -9.4994
            8   S2x S    16.7987   -7.3203
            9   C8y C    15.7200   -8.2230
            10  C8x C    16.2450   -9.4575
            11  C1a C    14.3803   -7.9003
            12  N1y N    17.7660  -11.7484
            13  C8x C    22.1331   -9.9409
            14  C8x C    23.1798   -9.0111
            15  C8x C    22.8963   -7.6326
            16  C8x C    21.5678   -7.1910
            17  C1x C    16.3806  -11.7887
            18  C1x C    15.7162  -13.0210
            19  N1y N    16.4511  -14.2126
            20  C1x C    17.8365  -14.2422
            21  C1x C    18.5010  -12.9400
            22  C1a C    15.7566  -15.4262
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13    1  12 1
            14    7  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    6  16 2
            19   12  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   12  21 1
            25   19  22 1
///
ENTRY       D00455                      Drug
NAME        Omeprazole (JP18/USP/INN);
            Prilosec (TN)
FORMULA     C17H19N3O3S
EXACT_MASS  345.1147
MOL_WEIGHT  345.4161
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07324
            Therapeutic category: 2329
            ATC code: A02BC01
            Chemical structure group: DG00020
            Product (DG00020): D00455<JP/US> D05261<JP> D05259<US>
            Product (mixture): D10246<US> D11616<US> D11706<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  DISEASE   Duodenal ulcer [DS:H01634]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
            Multiple endocrine adenomas [DS:H01102]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 73590-58-6
            PubChem: 7847521
            ChEBI: 77260 7772
            LigandBox: D00455
            NIKKAJI: J33.884B
ATOM        24
            1   C8x C    14.6300  -20.7200
            2   C8y C    14.6300  -22.1200
            3   C8x C    15.8424  -22.8200
            4   C8y C    17.0549  -22.1200
            5   C8y C    17.0549  -20.7200
            6   C8x C    15.8424  -20.0200
            7   N5x N    18.3864  -22.5526
            8   C8y C    19.2093  -21.4200
            9   N4x N    18.3864  -20.2874
            10  S4a S    20.5800  -21.4200
            11  O2a O    13.4176  -22.8200
            12  C1a C    12.2221  -22.1296
            13  C1b C    21.2800  -22.6324
            14  O3c O    21.2800  -20.2076
            15  C8y C    22.6798  -22.6324
            16  C8y C    23.3703  -23.8280
            17  C8y C    24.7703  -23.8278
            18  C8y C    25.4701  -22.6153
            19  C8x C    24.7797  -21.4198
            20  N5x N    23.3797  -21.4199
            21  C1a C    26.8800  -22.6152
            22  O2a O    25.4610  -25.0232
            23  C1a C    26.8796  -25.0232
            24  C1a C    22.6849  -25.0152
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   10  13 1
            15   10  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   17  22 1
            25   22  23 1
            26   16  24 1
///
ENTRY       D00456                      Drug
NAME        Ondansetron (JAN/USP/INN);
            Zofran ODT (TN)
FORMULA     C18H19N3O
EXACT_MASS  293.1528
MOL_WEIGHT  293.363
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07325
            ATC code: A04AA01
            Chemical structure group: DG00060
            Product (DG00060): D00456<US> D00678<JP/US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 99614-02-5
            PubChem: 7847522
            ChEBI: 7773
            PDB-CCD: S87
            LigandBox: D00456
            NIKKAJI: J245.610I
ATOM        22
            1   C8y C    33.5159  -17.7325
            2   C8y C    34.8490  -18.1807
            3   C8y C    33.5217  -16.3295
            4   C5x C    32.3109  -18.4368
            5   C8y C    35.6698  -17.0396
            6   C8x C    35.4254  -19.4557
            7   N4y N    34.8607  -15.9044
            8   C1x C    32.3109  -15.6367
            9   C1y C    31.0941  -17.7325
            10  O5x O    32.3166  -19.8341
            11  C8x C    37.0613  -17.1794
            12  C8x C    36.8167  -19.5896
            13  C1a C    35.2972  -14.5771
            14  C1x C    31.0941  -16.3295
            15  C1b C    29.8831  -18.4368
            16  C8x C    37.6318  -18.4544
            17  N4y N    28.6780  -17.7325
            18  C8y C    28.7203  -16.3253
            19  C8x C    27.3348  -18.1219
            20  N5x N    27.3985  -15.8508
            21  C1a C    29.8791  -15.5437
            22  C8x C    26.5473  -16.9625
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22    5   7 1
            23    9  14 1
            24   12  16 2
            25   20  22 1
///
ENTRY       D00457                      Drug
NAME        Quazepam (JAN/USP/INN);
            Doral (TN)
FORMULA     C17H11ClF4N2S
EXACT_MASS  386.0268
MOL_WEIGHT  386.7943
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07336
            Therapeutic category: 1124
            ATC code: N05CD10
            Product: D00457<JP/US>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 36735-22-5
            PubChem: 7847523
            ChEBI: 8694
            LigandBox: D00457
            NIKKAJI: J17.787C
ATOM        25
            1   C2y C    14.2831  -12.8278
            2   C8y C    13.4404  -11.7174
            3   C8y C    13.7759  -10.3597
            4   N1y N    15.0377   -9.7811
            5   N2x N    15.6899  -12.7830
            6   C2y C    16.2922  -10.4039
            7   C1x C    16.5789  -11.7736
            8   C8x C    12.7680   -9.3906
            9   C8x C    11.4251   -9.7789
            10  C8y C    11.0897  -11.1367
            11  C8x C    12.0975  -12.1055
            12  S0  S    17.3371   -9.4688
            13  X   Cl    9.7239  -11.5314
            14  C8y C    13.6482  -14.0784
            15  C8x C    12.2456  -14.0784
            16  C8x C    11.5451  -15.2917
            17  C8x C    12.2456  -16.5050
            18  C8x C    13.6482  -16.5050
            19  C8y C    14.3487  -15.2917
            20  X   F    15.7606  -15.2918
            21  C1b C    15.0595   -8.0553
            22  C1d C    16.2778   -7.3773
            23  X   F    17.4902   -6.6773
            24  X   F    16.9643   -8.5877
            25  X   F    15.5836   -6.1532
BOND        27
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D00458                      Drug
NAME        Quetiapine fumarate (JP18/USP);
            Seroquel (TN)
FORMULA     (C21H25N3O2S)2. C4H4O4
EXACT_MASS  882.3445
MOL_WEIGHT  883.0864
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AH04
            Chemical structure group: DG00899
            Product (DG00899): D00458<JP/US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar disorder [DS:H01653]
COMMENT     Multi-acting-receptor-targeting-antipsychotics (MARTA)
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 111974-72-2
            PubChem: 7847524
            ChEBI: 8708
            LigandBox: D00458
            NIKKAJI: J388.154G
ATOM        62
            1   C6a C    22.4475  -22.4692
            2   C2b C    23.6586  -23.1712
            3   O6a O    21.2365  -23.1712
            4   O6a O    22.4475  -21.0711
            5   C2b C    24.8753  -22.4692
            6   C6a C    26.0863  -23.1712
            7   O6a O    27.2973  -22.4692
            8   O6a O    26.0863  -24.5693
            9   C8y C    16.3800  -19.7400
            10  N2x N    15.5400  -20.8600
            11  C2y C    14.1400  -20.8600
            12  C8y C    13.2300  -19.8100
            13  C8y C    16.1000  -18.4100
            14  C8y C    13.5100  -18.4100
            15  S2x S    14.7700  -17.7800
            16  C8x C    12.4600  -17.5000
            17  C8x C    11.1300  -17.9200
            18  C8x C    10.8500  -19.3200
            19  C8x C    11.9000  -20.2300
            20  C8x C    17.7800  -20.1600
            21  C8x C    18.7600  -19.1800
            22  C8x C    18.4100  -17.7800
            23  C8x C    17.0800  -17.4300
            24  N1y N    13.5100  -22.1200
            25  C1x C    12.1800  -22.2600
            26  C1x C    11.5500  -23.5200
            27  N1y N    12.3900  -24.7100
            28  C1x C    13.7200  -24.5700
            29  C1x C    14.3500  -23.3100
            30  C1b C    11.8300  -25.9700
            31  C1b C    10.4300  -25.9700
            32  O2a O     9.7300  -24.7800
            33  C1b C     8.3300  -24.7800
            34  C1b C     7.6300  -23.5900
            35  O1a O     6.2300  -23.5900
            36  C8y C    16.3800  -19.7400
            37  C8y C    16.1000  -18.4100
            38  S2x S    14.7700  -17.7800
            39  C8y C    13.5100  -18.4100
            40  C8y C    13.2300  -19.8100
            41  C2y C    14.1400  -20.8600
            42  N2x N    15.5400  -20.8600
            43  N1y N    13.5100  -22.1200
            44  C1x C    12.1800  -22.2600
            45  C1x C    11.5500  -23.5200
            46  N1y N    12.3900  -24.7100
            47  C1x C    13.7200  -24.5700
            48  C1x C    14.3500  -23.3100
            49  C1b C    11.8300  -25.9700
            50  C1b C    10.4300  -25.9700
            51  O2a O     9.7300  -24.7800
            52  C1b C     8.3300  -24.7800
            53  C1b C     7.6300  -23.5900
            54  O1a O     6.2300  -23.5900
            55  C8x C    11.9000  -20.2300
            56  C8x C    10.8500  -19.3200
            57  C8x C    11.1300  -17.9200
            58  C8x C    12.4600  -17.5000
            59  C8x C    17.0800  -17.4300
            60  C8x C    18.4100  -17.7800
            61  C8x C    18.7600  -19.1800
            62  C8x C    17.7800  -20.1600
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 2
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   12  19 2
            20    9  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   13  23 2
            25   11  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   27  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   41  40 1
            39   36  37 1
            40   40  39 1
            41   42  41 2
            42   37  38 1
            43   36  42 1
            44   39  38 1
            45   39  58 2
            46   58  57 1
            47   57  56 2
            48   56  55 1
            49   40  55 2
            50   36  62 2
            51   62  61 1
            52   61  60 2
            53   60  59 1
            54   37  59 2
            55   41  43 1
            56   43  44 1
            57   44  45 1
            58   45  46 1
            59   46  47 1
            60   47  48 1
            61   43  48 1
            62   46  49 1
            63   49  50 1
            64   50  51 1
            65   51  52 1
            66   52  53 1
            67   53  54 1
BRACKET     1     4.4800  -26.8800    4.4800  -16.8000
            1    19.1800  -16.8000   19.1800  -26.8800
            1  2
  ORIGINAL  1    9  13  15  14  12  11  10  24  25  26  27  28  29  30  31  32
            1   33  34  35  19  18  17  16  23  22  21  20
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58  59  60  61  62
///
ENTRY       D00459                      Drug
NAME        Quinapril hydrochloride (JP18/USP);
            Accupril (TN)
FORMULA     C25H30N2O5. HCl
EXACT_MASS  474.1922
MOL_WEIGHT  474.977
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C07340
            Therapeutic category: 2144
            ATC code: C09AA06
            Chemical structure group: DG00338
            Product (DG00338): D00459<US>
            Product (mixture): D10278<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Quinaprilat [DR:D03773]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 82586-55-8
            PubChem: 7847525
            ChEBI: 8714
            LigandBox: D00459
            NIKKAJI: J400.159A
ATOM        33
            1   C1x C    28.2490  -19.8211
            2   C8y C    29.4582  -19.1183
            3   N1y N    27.0337  -19.1187
            4   C8y C    29.4645  -17.7270
            5   C8x C    30.6604  -19.8200
            6   C1y C    27.0378  -17.7192
            7   C1x C    28.2493  -17.0245
            8   C8x C    30.6680  -17.0343
            9   C8x C    31.8720  -19.1253
            10  C8x C    31.8732  -17.7311
            11  N1b N    23.4099  -19.8234
            12  C1c C    22.1992  -19.1275
            13  C7a C    22.1933  -17.7238
            14  C1b C    20.9826  -19.8351
            15  O7a O    23.4099  -17.0219
            16  O6a O    20.9709  -17.0277
            17  C1b C    19.7661  -19.1450
            18  C1b C    23.4040  -15.6182
            19  C8y C    18.5554  -19.8351
            20  C1a C    22.1875  -14.9223
            21  C8x C    18.5554  -21.2506
            22  C8x C    17.3506  -19.1450
            23  C8x C    17.3506  -21.9582
            24  C8x C    16.1282  -19.8351
            25  C8x C    16.1282  -21.2506
            26  C1c C    24.6167  -19.1187
            27  C5a C    25.8252  -19.8183
            28  O5a O    25.8252  -21.2177
            29  C1a C    24.6140  -17.7194
            30  C6a C    27.0266  -16.3129
            31  O6a O    28.2329  -15.6036
            32  O6a O    25.8093  -15.6229
            33  X   Cl   30.5428  -21.2516
BOND        34
            1     8  10 2
            2     6   7 1
            3     9  10 1
            4    11  12 1
            5    12  13 1 #Up
            6    12  14 1
            7    13  15 1
            8    13  16 2
            9    14  17 1
            10   15  18 1
            11   17  19 1
            12   18  20 1
            13   19  21 1
            14   19  22 2
            15   21  23 2
            16   22  24 1
            17   23  25 1
            18   24  25 2
            19    1   2 1
            20   11  26 1
            21    1   3 1
            22   26  27 1
            23   27   3 1
            24    2   4 2
            25   27  28 2
            26    2   5 1
            27   26  29 1 #Up
            28    3   6 1
            29    6  30 1 #Down
            30    4   7 1
            31   30  31 1
            32    4   8 1
            33   30  32 2
            34    5   9 2
///
ENTRY       D00460                      Drug
NAME        Oxamniquine (USAN/INN);
            Mansil (TN);
            Vansil (TN)
FORMULA     C14H21N3O3
EXACT_MASS  279.1583
MOL_WEIGHT  279.3348
REMARK      Same as: C07341
            ATC code: P02BA02
EFFICACY    Antischistosomal
COMMENT     Quinoline derivative
DBLINKS     CAS: 21738-42-1
            PubChem: 7847526
            ChEBI: 7819 78416
            LigandBox: D00460
            NIKKAJI: J11.157K
ATOM        20
            1   C8y C    23.8585  -17.0043
            2   C8y C    23.8469  -18.4035
            3   C8x C    22.6459  -16.2989
            4   N1x N    25.0770  -16.3163
            5   C8x C    22.6283  -19.0972
            6   C1x C    25.0537  -19.1089
            7   C8y C    21.4274  -16.9868
            8   C1y C    26.2839  -17.0218
            9   C8y C    21.4215  -18.3919
            10  C1x C    26.2722  -18.4209
            11  N2b N    20.2263  -16.2872 #+
            12  C1b C    27.5024  -16.3339
            13  C1b C    20.2089  -19.0915
            14  O3a O    19.0078  -16.9752
            15  O3a O    20.2322  -14.8820 #-
            16  N1b N    28.7093  -17.0393
            17  O1a O    18.9961  -18.3802
            18  C1c C    29.9219  -16.3513
            19  C1a C    31.1346  -17.0567
            20  C1a C    29.8694  -14.9463
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 2
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7   9 1
            21    8  10 1
///
ENTRY       D00461                      Drug
NAME        Quinethazone (JAN/INN);
            Hydromox (TN)
FORMULA     C10H12ClN3O3S
EXACT_MASS  289.0288
MOL_WEIGHT  289.7386
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      Same as: C07342
            ATC code: C03BA02
EFFICACY    Diuretic, Na+-Cl- symport inhibitor
COMMENT     Sulfonamide derivative
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
            SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
INTERACTION  
DBLINKS     CAS: 73-49-4
            PubChem: 7847527
            ChEBI: 8717
            LigandBox: D00461
            NIKKAJI: J1.429J
ATOM        18
            1   C8y C    25.3928  -19.8397
            2   C8y C    25.3928  -18.4507
            3   N1x N    26.6008  -20.5341
            4   C8x C    24.1788  -20.5341
            5   C8x C    24.1788  -17.7504
            6   C5x C    26.6008  -17.7504
            7   C1y C    27.8088  -19.8397
            8   C8y C    22.9650  -19.8397
            9   C8y C    22.9650  -18.4507
            10  N1x N    27.8088  -18.4507
            11  O5x O    26.6008  -16.3322
            12  C1b C    29.0343  -20.5341
            13  X   Cl   21.7453  -20.5341
            14  S4a S    21.7453  -17.7504
            15  C1a C    30.2423  -19.8221
            16  N1a N    20.5315  -17.0442
            17  O3c O    21.0450  -18.9642
            18  O3c O    22.4515  -16.5307
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    7  10 1
            19    8   9 1
///
ENTRY       D00462                      Drug
NAME        Oxandrolone (JAN/USP/INN);
            Oxandrin (TN)
FORMULA     C19H30O3
EXACT_MASS  306.2195
MOL_WEIGHT  306.4397
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C07346
            ATC code: A14AA08
            Product: D00462<US>
EFFICACY    Anabolic, Androgen receptor agonist
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 53-39-4
            PubChem: 7847528
            ChEBI: 7820
            LigandBox: D00462
            NIKKAJI: J1.367F
ATOM        22
            1   C1y C    26.1861  -17.6636
            2   C1y C    25.0132  -16.9750
            3   C1y C    27.3706  -16.9984
            4   C1x C    26.1861  -19.0231
            5   C1z C    23.8228  -17.6519
            6   C1x C    25.0249  -15.6153
            7   C1z C    27.3706  -15.6387
            8   C1x C    29.7280  -16.9984
            9   C1x C    25.0016  -19.7000
            10  C1y C    23.8170  -19.0114
            11  C1x C    22.6558  -16.9691
            12  C1a C    23.8111  -16.4149
            13  C1x C    26.2035  -14.9501
            14  C1z C    28.5493  -14.9618
            15  C1a C    27.3997  -14.2734
            16  C1x C    29.7280  -15.6387
            17  C1x C    22.6558  -19.6942
            18  O7x O    21.4713  -17.6519
            19  C1a C    29.7922  -14.4017
            20  O1a O    28.5493  -13.5323
            21  C7x C    21.4713  -19.0114
            22  O6a O    20.2925  -19.6942
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1
///
ENTRY       D00463                      Drug
NAME        Oxaprozin (JP18/USP/INN);
            Daypro (TN)
FORMULA     C18H15NO3
EXACT_MASS  293.1052
MOL_WEIGHT  293.3166
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      Same as: C07356
            Therapeutic category: 1149
            ATC code: M01AE12
            Product: D00463<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 21256-18-8
            PubChem: 7847529
            ChEBI: 7822
            LigandBox: D00463
            NIKKAJI: J10.781F
ATOM        22
            1   C8y C    25.8557  -17.0142
            2   C1b C    27.2577  -17.0142
            3   N5x N    25.0145  -15.8927
            4   C8y C    23.7060  -16.3132
            5   C8y C    23.7060  -17.7152
            6   O2x O    25.0145  -18.1358
            7   C8x C    20.0609  -14.2103
            8   C8x C    20.0609  -15.6123
            9   C8x C    21.2760  -16.3132
            10  C8y C    22.4910  -15.6123
            11  C8x C    22.4910  -14.2103
            12  C8x C    21.2760  -13.5093
            13  C8x C    20.0609  -18.4162
            14  C8x C    20.0609  -19.8181
            15  C8x C    21.2760  -20.5191
            16  C8x C    22.4910  -19.8181
            17  C8y C    22.4910  -18.4162
            18  C8x C    21.2760  -17.7152
            19  C1b C    27.9586  -15.8000
            20  C6a C    29.3606  -15.8000
            21  O6a O    30.0620  -14.5852
            22  O6a O    30.0612  -17.0135
BOND        24
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17   5 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
///
ENTRY       D00464                      Drug
NAME        Oxazepam (JAN/USP/INN);
            Serax (TN)
FORMULA     C15H11ClN2O2
EXACT_MASS  286.0509
MOL_WEIGHT  286.713
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Same as: C07359
            ATC code: N05BA04
            Product: D00464<US>
EFFICACY    Minor tranquilizer
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 604-75-1
            PubChem: 7847530
            ChEBI: 7823
            LigandBox: D00464
            NIKKAJI: J3.308A
ATOM        20
            1   C2y C    19.1034  -15.6194
            2   C8y C    18.2613  -14.5098
            3   C8y C    18.5965  -13.1530
            4   N1x N    19.8575  -12.5749
            5   N2x N    20.5092  -15.6446
            6   C5x C    21.1111  -13.1972
            7   C1y C    21.3976  -14.5659
            8   C8x C    17.5894  -12.1846
            9   C8x C    16.2474  -12.5727
            10  C8y C    15.9122  -13.9295
            11  C8x C    16.9193  -14.8976
            12  O1a O    22.7288  -15.0030
            13  O5x O    22.1552  -12.2628
            14  X   Cl   14.5474  -14.3239
            15  C8y C    18.4689  -16.8691
            16  C8x C    17.0673  -16.8691
            17  C8x C    16.3673  -18.0816
            18  C8x C    17.0673  -19.2940
            19  C8x C    18.4689  -19.2940
            20  C8x C    19.1689  -18.0816
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14    6  13 2
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
///
ENTRY       D00465                      Drug
NAME        Oxybutynin (USAN/INN);
            Anturol (TN);
            Oxytrol (TN)
FORMULA     C22H31NO3
EXACT_MASS  357.2304
MOL_WEIGHT  357.4864
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Same as: C07360
            ATC code: G04BD04
            Chemical structure group: DG00478
            Product (DG00478): D00465<US> D00722<JP/US>
EFFICACY    Antipollakisuria, Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 5633-20-5
            PubChem: 7847531
            ChEBI: 7856
            LigandBox: D00465
            NIKKAJI: J8.038A
ATOM        26
            1   C3b C    14.7700  -23.0300
            2   C1b C    15.9824  -23.7300
            3   O7a O    17.1949  -23.0300
            4   C7a C    18.4073  -23.7300
            5   C1d C    19.6197  -23.0300
            6   C8y C    20.8322  -23.7300
            7   C8x C    22.0446  -23.0300
            8   C8x C    23.2570  -23.7300
            9   C8x C    20.8322  -25.1300
            10  C8x C    22.0446  -25.8300
            11  C8x C    23.2570  -25.1300
            12  C1y C    19.6197  -21.6300
            13  C1x C    20.8173  -20.9385
            14  C1x C    20.8172  -19.5385
            15  C1x C    19.6047  -18.8386
            16  C1x C    18.4071  -19.5301
            17  C1x C    18.4072  -20.9301
            18  O1a O    20.8322  -22.3300
            19  O6a O    18.4073  -25.1300
            20  C3b C    13.5576  -22.3300
            21  C1b C    12.3451  -21.6300
            22  N1c N    11.1140  -22.3410
            23  C1b C     9.9088  -21.6453
            24  C1b C    11.1143  -23.7299
            25  C1a C     8.7265  -22.3281
            26  C1a C     9.9138  -24.4234
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     6   9 2
            9     9  10 1
            10   10  11 2
            11    8  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19    5  18 1
            20    4  19 2
            21    1  20 3
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   24  26 1
///
ENTRY       D00466                      Drug
NAME        Piperacillin sodium (JP18/USP);
            Pentcillin (TN);
            Pipracil (TN)
FORMULA     C23H26N5O7S. Na
EXACT_MASS  539.1451
MOL_WEIGHT  539.5366
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C07361
            Therapeutic category: 6131
            ATC code: J01CA12
            Chemical structure group: DG00526
            Product (DG00526): D00466<JP>
            Product (mixture): D02505<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 59703-84-3
            PubChem: 7847532
            ChEBI: 8233
            LigandBox: D00466
            NIKKAJI: J18.443H
ATOM        37
            1   C1y C    29.3047  -18.6324
            2   C5x C    29.3047  -20.0318
            3   N1y N    30.7041  -20.0318
            4   C1y C    30.7041  -18.6324
            5   C1y C    32.0337  -20.4516
            6   C1z C    32.8732  -19.3322
            7   S2x S    32.0337  -18.2127
            8   C1a C    33.8528  -20.3117
            9   C1a C    33.8528  -18.3525
            10  C6a C    32.5234  -21.8509
            11  O6a O    33.9227  -21.8509 #-
            12  O6a O    31.6838  -22.9704
            13  N1b N    28.1153  -17.9328
            14  C5a C    26.9259  -18.6324
            15  O5x O    28.1153  -20.7315
            16  O5a O    26.9259  -20.0318
            17  C1c C    25.6665  -17.9328
            18  C8y C    25.6665  -16.5333
            19  C8x C    26.9259  -15.8337
            20  C8x C    26.9259  -14.4343
            21  C8x C    25.6665  -13.7345
            22  C8x C    24.4769  -14.4343
            23  C8x C    24.4769  -15.8337
            24  N1b N    24.4769  -18.6324
            25  C5a C    23.2875  -17.9328
            26  O5a O    23.2875  -16.5333
            27  N1y N    22.0424  -18.6445
            28  C5x C    20.8274  -17.9430
            29  C5x C    19.6123  -18.6445
            30  N1y N    19.6123  -20.0475
            31  C1x C    20.8274  -20.7490
            32  C1x C    22.0424  -20.0475
            33  C1b C    18.3952  -20.7501
            34  C1a C    17.2149  -20.0686
            35  O5x O    18.4141  -17.9528
            36  O5x O    20.8272  -16.5619
            37  Z   Na   35.4764  -21.8233 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2
///
ENTRY       D00467                      Drug
NAME        Pipobroman (JAN/USAN/INN);
            Vercyte (TN)
FORMULA     C10H16Br2N2O2
EXACT_MASS  353.9579
MOL_WEIGHT  356.0542
CLASS       Antineoplastic
             DG01677  Alkylating agent
REMARK      Same as: C07362
            ATC code: L01AX02
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 54-91-1
            PubChem: 7847533
            ChEBI: 8242
            LigandBox: D00467
            NIKKAJI: J4.157B
ATOM        16
            1   N1y N    23.3598  -18.4843
            2   C5a C    22.1438  -17.7885
            3   C1x C    23.3598  -19.8757
            4   C1x C    24.5817  -17.7885
            5   C1b C    20.9159  -18.4843
            6   O5a O    22.1438  -16.3736
            7   C1x C    24.5817  -20.5715
            8   C1x C    25.7743  -18.4843
            9   C1b C    19.7056  -17.7885
            10  N1y N    25.7743  -19.8757
            11  X   Br   18.5013  -18.4843
            12  C5a C    26.9962  -20.5715
            13  C1b C    28.2124  -19.8757
            14  O5a O    26.9962  -21.9864
            15  C1b C    29.4227  -20.5715
            16  X   Br   30.6504  -19.8757
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16    8  10 1
///
ENTRY       D00468                      Drug
NAME        Plicamycin (USAN/INN);
            Mithracin (TN)
FORMULA     C52H76O24
EXACT_MASS  1084.4727
MOL_WEIGHT  1085.1454
SOURCE      Streptomyces plicatus [TAX:1922]
REMARK      Same as: C12389
            ATC code: L01DC02
EFFICACY    Antineoplastic
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 18378-89-7
            PubChem: 7847534
            ChEBI: 31856
            PDB-CCD: QWP
            LigandBox: D00468
            NIKKAJI: J13.354J J273.874K
ATOM        76
            1   C1y C    36.5380  -29.4229
            2   O2x O    35.3285  -28.7768
            3   C1y C    34.1614  -29.5031
            4   C1y C    34.1368  -30.8770
            5   C1z C    35.4163  -31.5230
            6   C1x C    36.5146  -30.7967
            7   C1y C    38.7977  -25.2168
            8   O2x O    37.6006  -24.5772
            9   C1y C    36.4334  -25.3033
            10  C1y C    36.4086  -26.6771
            11  C1y C    37.6756  -27.3168
            12  C1x C    38.7741  -26.5907
            13  O2a O    37.7208  -28.6870
            14  C1y C    41.0633  -21.0204
            15  O2x O    39.8487  -20.3527
            16  C1y C    38.6731  -21.0649
            17  C1y C    38.6332  -22.4392
            18  C1y C    39.9165  -23.1068
            19  C1x C    41.0922  -22.3946
            20  C1y C    30.2598  -19.7618
            21  O2x O    29.0777  -19.0793
            22  C1y C    27.8872  -19.7666
            23  C1y C    27.8873  -21.1412
            24  C1y C    29.0694  -21.8237
            25  C1x C    30.2598  -21.1364
            26  C1y C    30.2763  -15.6284
            27  C1y C    30.2763  -17.0031
            28  C1y C    31.4667  -17.6903
            29  C1x C    32.6572  -17.0031
            30  C1y C    32.6572  -15.6284
            31  O2x O    31.4667  -14.9412
            32  C8y C    35.0380  -17.0031
            33  C8y C    35.0380  -15.6284
            34  O2a O    33.8477  -14.9412
            35  C8y C    36.2286  -17.6903
            36  C8y C    37.4190  -17.0031
            37  C8y C    37.4190  -15.6284
            38  C8x C    36.2286  -14.9412
            39  C8y C    38.6094  -17.6903
            40  C8y C    39.7999  -17.0031
            41  C8y C    39.7999  -15.6284
            42  C8x C    38.6094  -14.9412
            43  C5x C    40.9903  -17.6903
            44  C1y C    42.1808  -17.0031
            45  C1y C    42.1808  -15.6284
            46  C1x C    40.9903  -14.9412
            47  C1a C    29.0859  -14.9412
            48  O2a O    31.4667  -19.0648
            49  O1a O    29.0859  -17.6903
            50  O5a O    44.5616  -17.0031
            51  C5a C    44.5616  -15.6284
            52  C1c C    43.3712  -14.9412
            53  O1a O    46.9426  -17.0031
            54  C1c C    46.9426  -15.6284
            55  C1c C    45.7521  -14.9412
            56  O2a O    42.2496  -20.3021
            57  O2a O    43.3712  -13.5669
            58  O5x O    40.9903  -19.0650
            59  O1a O    38.6094  -19.0649
            60  O1a O    36.2286  -19.0647
            61  O1a O    45.7521  -13.5665
            62  C1a C    48.1076  -14.9554
            63  C1a C    42.2053  -12.8935
            64  C1a C    37.4737  -20.3661
            65  O2a O    39.9617  -24.4932
            66  O1a O    29.0692  -23.1885
            67  C1a C    26.6782  -19.0687
            68  O1a O    26.6908  -21.8321
            69  O1a O    37.4718  -23.1216
            70  C1a C    35.2500  -24.6710
            71  C1a C    32.9780  -28.8708
            72  C1a C    34.4443  -32.7012
            73  O1a O    36.3884  -32.7012
            74  O1a O    33.0260  -31.6116
            75  O1a O    35.2918  -27.4152
            76  C1a C    33.8332  -17.6988
BOND        83
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   11  13 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   32  33 2
            33   33  34 1
            34   32  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 2
            38   33  38 1
            39   36  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1
            44   40  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   41  46 1
            49   30  34 1 #Up
            50   26  47 1 #Up
            51   28  48 1 #Up
            52   27  49 1 #Down
            53   50  51 2
            54   51  52 1
            55   45  52 1
            56   54  55 1
            57   51  55 1
            58   44  56 1 #Down
            59   52  57 1 #Down
            60   43  58 2
            61   39  59 1
            62   35  60 1
            63   54  53 1 #Up
            64   55  61 1 #Up
            65   54  62 1
            66   57  63 1
            67   20  48 1 #Up
            68   14  56 1 #Up
            69   16  64 1 #Up
            70   18  65 1 #Up
            71   24  66 1 #Up
            72   22  67 1 #Up
            73   23  68 1 #Down
            74   17  69 1 #Down
            75    7  65 1 #Up
            76    1  13 1 #Up
            77    9  70 1 #Up
            78    3  71 1 #Up
            79    5  72 1 #Up
            80    5  73 1 #Down
            81    4  74 1 #Down
            82   10  75 1 #Up
            83   32  76 1
///
ENTRY       D00469                      Drug
NAME        Pralidoxime chloride (USP);
            Pralidoxime (INN);
            Protopam (TN)
FORMULA     C7H9N2O. Cl
EXACT_MASS  172.0403
MOL_WEIGHT  172.6122
REMARK      ATC code: V03AB04
            Chemical structure group: DG01153
            Product (DG01153): D00469<US> D01572<JP>
EFFICACY    Antidote (organicphosphorus compound), Acetylcholinesterase (AChE) reactivator
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 51-15-0
            PubChem: 7847535
            ChEBI: 8355
            LigandBox: D00469
            NIKKAJI: J237.755A
ATOM        11
            1   C8y C    21.7811  -18.2814
            2   N5y N    20.5716  -17.5743 #+
            3   C8x C    21.7811  -19.6779
            4   C2b C    22.9964  -17.5743
            5   C8x C    19.3562  -18.2814
            6   C1a C    20.5716  -16.1895
            7   C8x C    20.5716  -20.3848
            8   N2b N    24.1943  -18.2814
            9   C8x C    19.3562  -19.6779
            10  O1b O    25.4155  -17.5743
            11  X   Cl   26.7243  -19.7714 #-
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     8  10 1
            10    7   9 1
///
ENTRY       D00470                      Drug
NAME        Prazepam (JP18/USAN/INN);
            Centrax (TN)
FORMULA     C19H17ClN2O
EXACT_MASS  324.1029
MOL_WEIGHT  324.8041
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Same as: C07366
            ATC code: N05BA11
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 2955-38-6
            PubChem: 7847536
            ChEBI: 8362
            LigandBox: D00470
            NIKKAJI: J3.397I
ATOM        23
            1   C2y C    18.4100  -14.9800
            2   C8y C    17.5700  -13.8600
            3   C8y C    17.9200  -12.5300
            4   N1y N    19.1800  -11.9700
            5   N2x N    19.8100  -14.9800
            6   C5x C    20.4400  -12.6000
            7   C1x C    20.7200  -13.9300
            8   C8x C    16.8700  -11.5500
            9   C8x C    15.5400  -11.9700
            10  C8y C    15.1900  -13.3000
            11  C8x C    16.2400  -14.2800
            12  O5x O    21.4900  -11.6200
            13  X   Cl   13.8600  -13.7200
            14  C8y C    17.7800  -16.2400
            15  C8x C    16.3800  -16.2400
            16  C1b C    19.1800  -10.5700
            17  C1y C    20.3700   -9.8700
            18  C8x C    15.6800  -17.4300
            19  C8x C    16.3800  -18.6900
            20  C8x C    17.7800  -18.6900
            21  C8x C    18.4800  -17.4300
            22  C1x C    22.0500   -9.8700
            23  C1x C    21.2100   -8.4000
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   14  21 2
            24   17  22 1
            25   17  23 1
            26   22  23 1
///
ENTRY       D00471                      Drug
NAME        Praziquantel (JAN/USP/INN);
            Biltricide (TN)
FORMULA     C19H24N2O2
EXACT_MASS  312.1838
MOL_WEIGHT  312.4061
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07367
            Therapeutic category: 6429
            ATC code: P02BA01
            Product: D00471<JP/US>
EFFICACY    Anthelmintic (veterinary)
  DISEASE   Infections due to schistosoma [DS:H01045]
            Infections due to liver flukes [DS:H01610 H01617 H01628]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 55268-74-1
            PubChem: 7847537
            LigandBox: D00471
            NIKKAJI: J2.787A
ATOM        23
            1   C8x C     7.9800  -18.8300
            2   C8x C     7.9800  -20.2300
            3   C8x C     9.1924  -20.9300
            4   C8y C    10.4049  -20.2300
            5   C8y C    10.4049  -18.8300
            6   C8x C     9.1924  -18.1300
            7   C1x C    11.6173  -20.9300
            8   C1x C    12.8297  -20.2300
            9   N1y N    12.8297  -18.8300
            10  C1y C    11.6173  -18.1300
            11  C5x C    14.0422  -18.1300
            12  C1x C    14.0422  -16.7300
            13  N1y N    12.8297  -16.0300
            14  C1x C    11.6173  -16.7300
            15  C5a C    12.8297  -14.6301
            16  O5a O    11.6025  -13.9215
            17  C1y C    14.0274  -13.9386
            18  O5x O    15.2753  -18.8422
            19  C1x C    15.2155  -14.6247
            20  C1x C    16.4280  -13.9247
            21  C1x C    16.4280  -12.5247
            22  C1x C    15.2399  -11.8387
            23  C1x C    14.0274  -12.5386
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   13  15 1
            18   15  16 2
            19   15  17 1
            20   11  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   17  23 1
///
ENTRY       D00472                      Drug
NAME        Prednisolone (JP18/USP/INN);
            Delta-cortef (TN)
FORMULA     C21H28O5
EXACT_MASS  360.1937
MOL_WEIGHT  360.444
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C07369
            Therapeutic category: 2456 2646
            ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
            Product (mixture): D04251<JP> D04753<JP>
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
  DISEASE   Congenital adrenal hyperplasia [DS:H00216]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Ankylosing spondylitis [DS:H01674]
            Systemic lupus erythematosus [DS:H00080]
            Pemphigus [DS:H01648]
            Bullous dermatitis herpetiformis [DS:H01362]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Mycosis fungoides [DS:H01463]
            Psoriasis [DS:H01656]
            Seborrheic dermatitis [DS:H01652]
            Allergic rhinitis [DS:H01360]
            Bronchial asthma [DS:H00079]
            Contact dermatitis [DS:H01357]
            Atopic dermatitis [DS:H01358]
            Optic neuritis [DS:H01717]
            Pulmonary tuberculosis [DS:H00342]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Nephrotic syndrome [DS:H01657]
            Ulcerative colitis [DS:H01466]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 50-24-8
            PubChem: 7847538
            ChEBI: 8378
            PDB-CCD: TUA
            LigandBox: D00472
            NIKKAJI: J39.548J
ATOM        26
            1   C2x C     5.9500  -12.1800
            2   C5x C     5.9500  -13.5800
            3   C2x C     7.1624  -14.2800
            4   C2y C     8.3749  -13.5800
            5   C1z C     8.3749  -12.1800
            6   C2x C     7.1624  -11.4800
            7   C1x C     9.5873  -14.2800
            8   C1x C    10.7997  -13.5800
            9   C1y C    10.7997  -12.1800
            10  C1y C     9.5873  -11.4800
            11  C1y C    12.0122  -11.4800
            12  C1z C    12.0122  -10.0800
            13  C1x C    10.7997   -9.3800
            14  C1y C     9.5873  -10.0800
            15  C1x C    14.4370  -11.4800
            16  C1x C    14.4370  -10.0800
            17  C1z C    13.2246   -9.3800
            18  O5x O     4.7376  -14.2800
            19  C1a C     8.3749  -10.7800
            20  O1a O     8.3769   -9.3812
            21  C1a C    12.0122   -8.6800
            22  C5a C    13.2246   -7.7700
            23  O1a O    14.4370   -8.6800
            24  C1b C    14.4411   -7.0677
            25  O5a O    12.0162   -7.0723
            26  O1a O    15.6386   -7.7592
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
///
ENTRY       D00473                      Drug
NAME        Prednisone (USP);
            Prednisone monohydrate;
            Deltasone (TN);
            Meticorten (TN);
            Rayos (TN)
FORMULA     C21H26O5. H2O
EXACT_MASS  376.1886
MOL_WEIGHT  376.4434
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA03 H02AB07
            Chemical structure group: DG00094
            Product (DG00094): D00473<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Atopic dermatitis [DS:H01358]
            Allergic rhinitis [DS:H01360]
            Bullous dermatitis herpetiformis [DS:H01362]
            Contact dermatitis [DS:H01357]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Severe erythema multiforme (Stevens-Johnson syndrome) [DS:H01694]
            Congenital adrenal hyperplasia [DS:H00216]
            Primary or secondary adrenocortical insufficiency [DS:H01598]
            Crohn's disease [DS:H00286]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Diamond-Blackfan anemia [DS:H00237]
            Idiopathic thrombocytopenic purpura [DS:H01240]
            Pure red cell aplasia [DS:H01586]
            Multiple sclerosis [DS:H01490]
            Chronic obstructive pulmonary disease [DS:H01714]
            Allergic bronchopulmonary aspergillosis [DS:H01328]
            Asthma [DS:H00079]
            Pulmonary tuberculosis [DS:H00342]
            Hypersensitivity pneumonitis [DS:H00346]
            Idiopathic pulmonary fibrosis [DS:H01299]
            Pneumocystis carinii pneumonia [DS:H01521]
            Ankylosing spondylitis [DS:H01674]
            Dermatomyositis and polymyositis [DS:H01604]
            Polymyalgia rheumatica [DS:H01606]
            Psoriatic arthritis [DS:H01507]
            Relapsing polychondritis [DS:H01758]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Sjogren's syndrome [DS:H01502]
            Systemic lupus erythematosus [DS:H00080]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     PubChem: 7847539
            LigandBox: D00473
ATOM        27
            1   C2x C     4.2529  -10.3884
            2   C5x C     4.2529  -11.7514
            3   C2x C     5.4333  -12.4329
            4   C2y C     6.6137  -11.7514
            5   C1z C     6.6137  -10.3884
            6   C2x C     5.4333   -9.7068
            7   C1x C     7.7941  -12.4329
            8   C1x C     8.9745  -11.7514
            9   C1y C     8.9745  -10.3884
            10  C1y C     7.7941   -9.7068
            11  C1y C    10.1550   -9.7068
            12  C1z C    10.1550   -8.3438
            13  C1x C     8.9745   -7.6623
            14  C5x C     7.7941   -8.3438
            15  C1x C    12.5157   -9.7068
            16  C1x C    12.5157   -8.3438
            17  C1z C    11.3354   -7.6623
            18  O5x O     3.0725  -12.4329
            19  C1a C     6.6137   -9.0253
            20  O5x O     6.6157   -7.6635
            21  C1a C    10.1550   -6.9808
            22  C5a C    11.3354   -6.0948
            23  O1a O    12.5157   -6.9808
            24  C1b C    12.5197   -5.4111
            25  O5a O    10.1589   -5.4155
            26  O1a O    13.6856   -6.0843
            27  O0  O    15.8200   -9.8700
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 2
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
///
ENTRY       D00474                      Drug
NAME        Primidone (JP18/USP/INN);
            Mysoline (TN)
FORMULA     C12H14N2O2
EXACT_MASS  218.1055
MOL_WEIGHT  218.2518
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
REMARK      Same as: C07371
            Therapeutic category: 1135
            ATC code: N03AA03
            Product: D00474<JP/US>
EFFICACY    Antiepileptic
COMMENT     Barubiturate derivative
            Active form of prodrug: Phenobarbital [DR:D00506], Phenylethylmalonamide [CPD:C07499]
INTERACTION  
DBLINKS     CAS: 125-33-7
            PubChem: 7847540
            ChEBI: 8412
            LigandBox: D00474
            NIKKAJI: J3.260C
ATOM        16
            1   C1z C    22.4914  -18.6613
            2   C8y C    23.6964  -17.9536
            3   C5x C    21.2571  -17.9768
            4   C5x C    22.4914  -20.0653
            5   C1b C    23.6964  -19.3574
            6   C8x C    24.9073  -18.6379
            7   C8x C    23.7489  -16.5496
            8   N1x N    20.0522  -18.6613
            9   O5x O    21.2571  -16.5554
            10  N1x N    21.2571  -20.7673
            11  O5x O    23.6847  -20.7673
            12  C1a C    25.0946  -19.3574
            13  C8x C    26.1124  -17.9302
            14  C8x C    24.8839  -15.8417
            15  C1x C    20.0522  -20.0653
            16  C8x C    26.1007  -16.5320
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       D00475                      Drug
NAME        Probenecid (JP18/USP/INN);
            Benemid (TN)
FORMULA     C13H19NO4S
EXACT_MASS  285.1035
MOL_WEIGHT  285.3593
CLASS       Musculo-skeletal system agent
             DG02042  Uricosurics
REMARK      Same as: C07372
            Therapeutic category: 3942
            ATC code: M04AB01
            Product: D00475<JP/US>
            Product (mixture): D11574<US>
EFFICACY    Gout suppressant, Uricosuric
  DISEASE   Gout and gouty arthritis [DS:H01532]
INTERACTION  
DBLINKS     CAS: 57-66-9
            PubChem: 7847541
            ChEBI: 8426
            LigandBox: D00475
            NIKKAJI: J1.382J
ATOM        19
            1   C8y C    23.5954  -17.3956
            2   S4a S    22.3946  -16.6962
            3   C8x C    23.5954  -18.7944
            4   C8x C    24.8135  -16.6962
            5   N1c N    21.1824  -17.3897
            6   O3c O    21.3922  -15.6995
            7   O3c O    23.3797  -15.6995
            8   C8x C    24.8135  -19.4996
            9   C8x C    26.0257  -17.3956
            10  C1b C    19.9702  -16.6904
            11  C1b C    21.1824  -18.7827
            12  C8y C    26.0257  -18.7944
            13  C1b C    18.7578  -17.3782
            14  C1b C    19.9702  -19.4762
            15  C6a C    27.2439  -19.4996
            16  C1a C    17.5456  -16.6845
            17  C1a C    19.9702  -20.8750
            18  O6a O    27.2439  -20.8984
            19  O6a O    28.4561  -18.7944
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19    9  12 1
///
ENTRY       D00476                      Drug
NAME        Probucol (JP18/USP/INN);
            Lorelco (TN)
FORMULA     C31H48O2S2
EXACT_MASS  516.3096
MOL_WEIGHT  516.8416
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Same as: C07373
            Therapeutic category: 2189
            ATC code: C10AX02
            Product: D00476<JP>
EFFICACY    Antihyperlipidemic, Cholesterol catabolism enhancer
INTERACTION  
DBLINKS     CAS: 23288-49-5
            PubChem: 7847542
            ChEBI: 8427
            LigandBox: D00476
            NIKKAJI: J20.410B
ATOM        35
            1   C1d C    29.1424  -20.4730
            2   C8y C    27.9303  -19.7622
            3   C1a C    30.3426  -21.1839
            4   C1a C    28.4373  -21.6849
            5   C1a C    29.8357  -19.2669
            6   C8y C    27.9420  -18.3578
            7   C8x C    26.7301  -20.4555
            8   C8y C    26.7359  -17.6587
            9   O1a O    29.1541  -17.6645
            10  C8y C    25.5240  -19.7505
            11  C1d C    26.7418  -16.2603
            12  C8x C    25.5240  -18.3520
            13  S2a S    24.3178  -20.4497
            14  C1a C    26.7359  -14.8619
            15  C1a C    28.1343  -16.2660
            16  C1a C    25.3317  -16.2660
            17  C1d C    23.1057  -19.7446
            18  S2a S    21.8939  -20.4381
            19  C1a C    24.0965  -18.7483
            20  C1a C    22.1095  -18.7483
            21  C8y C    20.6877  -19.7388
            22  C8x C    20.6936  -18.3230
            23  C8x C    19.4641  -20.4321
            24  C8y C    19.4699  -17.6238
            25  C8y C    18.2637  -19.7329
            26  C1d C    19.4699  -16.2253
            27  C8y C    18.2637  -18.3230
            28  C1d C    17.0519  -20.4321
            29  C1a C    19.4582  -14.8269
            30  C1a C    20.8683  -16.2311
            31  C1a C    18.0657  -16.2370
            32  O1a O    17.0459  -17.6238
            33  C1a C    15.8340  -21.1314
            34  C1a C    17.7452  -21.6442
            35  C1a C    16.3410  -19.2202
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   10  12 2
            36   25  27 2
///
ENTRY       D00477                      Drug
NAME        Procainamide hydrochloride (JP18/USP);
            Procan SR (TN);
            Procanbid (TN);
            Pronestyl (TN)
FORMULA     C13H21N3O. HCl
EXACT_MASS  271.1451
MOL_WEIGHT  271.7863
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG02928  NAT substrate
            Transporter substrate
             DG02858  SLC22A1 substrate
             DG02854  SLC22A2 substrate
             DG02964  SLC47A1 substrate
             DG03002  SLC47A2 substrate
REMARK      Therapeutic category: 2121
            ATC code: C01BA02
            Chemical structure group: DG00193
            Product (DG00193): D00477<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: NAT [HSA:9 10]
            Transporter: SLC22A1 [HSA:6580], SLC22A2 [HSA:6582], SLC47A1 [HSA:55244], SLC47A2 [HSA:146802]
INTERACTION  
DBLINKS     CAS: 614-39-1
            PubChem: 7847543
            ChEBI: 8429
            LigandBox: D00477
            NIKKAJI: J300.505D
ATOM        18
            1   C8y C    18.9171  -15.8141
            2   C5a C    20.1248  -16.5201
            3   C8x C    18.9231  -14.4081
            4   C8x C    17.6921  -16.5084
            5   N1b N    21.3384  -15.8257
            6   O5a O    20.1190  -17.9203
            7   C8x C    17.7154  -13.6964
            8   C8x C    16.4902  -15.7966
            9   C1b C    22.5518  -16.5258
            10  C8y C    16.5018  -14.4022
            11  C1b C    23.7594  -15.8317
            12  N1a N    15.2884  -13.6906
            13  N1c N    24.9728  -16.5318
            14  C1b C    26.1805  -15.8433
            15  C1b C    24.9671  -17.9320
            16  C1a C    27.3941  -16.5375
            17  C1a C    26.1747  -18.6437
            18  X   Cl   30.9992  -17.3018
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 1
///
ENTRY       D00478                      Drug
NAME        Procarbazine hydrochloride (JP18/USP);
            Matulane (TN)
FORMULA     C12H19N3O. HCl
EXACT_MASS  257.1295
MOL_WEIGHT  257.7597
REMARK      Same as: C07376
            Therapeutic category: 4291
            ATC code: L01XB01
            Chemical structure group: DG00706
            Product (DG00706): D00478<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Hodgkin's disease [DS:H00007]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 366-70-1
            PubChem: 7847544
            ChEBI: 71428
            LigandBox: D00478
            NIKKAJI: J346.535G
ATOM        17
            1   C8y C    24.2206  -18.2647
            2   C5a C    25.4532  -19.0008
            3   C8x C    24.2206  -16.8744
            4   C8x C    23.0289  -18.9657
            5   N1b N    26.6508  -18.3115
            6   O5a O    25.4532  -20.4085
            7   C8x C    23.0289  -16.1734
            8   C8x C    21.8079  -18.2530
            9   C1c C    27.8658  -19.0301
            10  C8y C    21.8079  -16.8744
            11  C1a C    27.8658  -20.4085
            12  C1a C    29.0691  -18.3348
            13  C1b C    20.5753  -16.1326
            14  N1b N    19.3546  -16.8102
            15  N1b N    18.1628  -16.0917
            16  C1a C    16.9362  -16.7927
            17  X   Cl   32.5984  -19.0384
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    8  10 1
///
ENTRY       D00479                      Drug
NAME        Prochlorperazine maleate (JP18/USP);
            Compazine (TN)
FORMULA     C20H24ClN3S. (C4H4O4)2
EXACT_MASS  605.1599
MOL_WEIGHT  606.087
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Therapeutic category: 1172
            ATC code: N05AB04
            Chemical structure group: DG00876
            Product (DG00876): D00493<US> D00479<JP/US> D02022<JP> D02609<US>
EFFICACY    Antipsychotic, Anti-emetic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 84-02-6
            PubChem: 7847545
            ChEBI: 8436
            LigandBox: D00479
            NIKKAJI: J215.253C
ATOM        41
            1   C2b C    39.0699  -17.9328
            2   C2b C    37.4396  -17.9386
            3   C6a C    39.7454  -19.1089
            4   C6a C    36.7699  -19.1205
            5   O6a O    39.0756  -20.2792
            6   O6a O    41.1078  -19.0915
            7   O6a O    35.4074  -19.1205
            8   O6a O    37.4510  -20.2909
            9   C8x C    22.1200  -19.3900
            10  C8x C    22.1200  -20.7900
            11  C8x C    23.3100  -21.4900
            12  C8y C    24.5700  -20.7900
            13  C8y C    24.5700  -19.3900
            14  C8x C    23.3100  -18.6900
            15  S2x S    25.7600  -21.4900
            16  C8y C    26.9500  -20.7900
            17  C8y C    26.9500  -19.3900
            18  N4y N    25.7600  -18.6900
            19  C8x C    28.2100  -21.4900
            20  C8x C    29.4000  -20.7900
            21  C8y C    29.4000  -19.3900
            22  C8x C    28.2100  -18.6900
            23  C1b C    25.7600  -17.2900
            24  X   Cl   30.5900  -18.6900
            25  C1b C    26.9500  -16.5900
            26  C1b C    28.1400  -17.2900
            27  N1y N    29.3300  -16.5900
            28  C1x C    30.5200  -17.2900
            29  C1x C    31.7800  -16.5900
            30  N1y N    31.7800  -15.1900
            31  C1x C    30.5900  -14.4900
            32  C1x C    29.3300  -15.1900
            33  C1a C    32.9700  -14.4900
            34  C2b C    39.0699  -17.9328
            35  C2b C    37.4396  -17.9386
            36  C6a C    36.7699  -19.1205
            37  O6a O    35.4074  -19.1205
            38  O6a O    37.4510  -20.2909
            39  C6a C    39.7454  -19.1089
            40  O6a O    39.0756  -20.2792
            41  O6a O    41.1078  -19.0915
BOND        42
            1     9  10 2
            2    10  11 1
            3    11  12 2
            4    12  13 1
            5    13  14 2
            6     9  14 1
            7    12  15 1
            8    15  16 1
            9    16  17 1
            10   17  18 1
            11   13  18 1
            12   16  19 2
            13   19  20 1
            14   20  21 2
            15   21  22 1
            16   17  22 2
            17   18  23 1
            18   21  24 1
            19   23  25 1
            20   25  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   29  30 1
            25   30  31 1
            26   31  32 1
            27   27  32 1
            28   30  33 1
            29    1   2 2
            30    1   3 1
            31    2   4 1
            32    3   5 1
            33    3   6 2
            34    4   7 1
            35    4   8 2
            36   34  35 2
            37   34  39 1
            38   35  36 1
            39   39  40 1
            40   39  41 2
            41   36  37 1
            42   36  38 2
BRACKET     1    34.1600  -21.1400   34.1600  -16.9400
            1    41.6500  -16.9400   41.6500  -21.1400
            1  2
  ORIGINAL  1    1   2   4   7   8   3   5   6
  REPEAT    1   34  35  36  37  38  39  40  41
///
ENTRY       D00480                      Drug
NAME        Promethazine hydrochloride (JP18/USP);
            Phenergan (TN);
            Promethegan (TN)
FORMULA     C17H20N2S. HCl
EXACT_MASS  320.1114
MOL_WEIGHT  320.88
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 4413
            ATC code: D04AA10 R06AD02
            Chemical structure group: DG00385
            Product (DG00385): D00480<JP/US> D03290<JP> D08768<JP>
            Product (mixture): D11852<US> D11853<US> D11854<US> D12138<US>
EFFICACY    Antiallergic, Anti-emetic, Antiparkinsonian, H1 receptor antagonist
  DISEASE   Perennial and seasonal allergic rhinitis [DS:H01360]
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 58-33-3
            PubChem: 7847546
            ChEBI: 8462
            LigandBox: D00480
            NIKKAJI: J371.970G
ATOM        21
            1   N1y N    24.1512  -19.0928
            2   C8y C    25.3914  -19.7915
            3   C8y C    22.9575  -19.7915
            4   C1b C    24.1512  -17.6779
            5   C8y C    25.3914  -21.1947
            6   C8x C    26.5851  -19.0928
            7   C8y C    22.9575  -21.1947
            8   C8x C    21.7580  -19.0928
            9   C1c C    25.3565  -16.9850
            10  S2x S    24.1512  -21.8934
            11  C8x C    26.5851  -21.8934
            12  C8x C    27.7904  -19.7915
            13  C8x C    21.7580  -21.8934
            14  C8x C    20.5179  -19.7915
            15  N1c N    25.3565  -15.6691
            16  C1a C    26.5442  -17.6779
            17  C8x C    27.7904  -21.1947
            18  C8x C    20.5179  -21.1947
            19  C1a C    24.0173  -14.8947
            20  C1a C    26.4919  -14.9296
            21  X   Cl   30.1777  -19.5178
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1
///
ENTRY       D00481                      Drug
NAME        Propantheline bromide (JP18/USP/INN);
            Pro-banthine (TN)
FORMULA     C23H30NO3. Br
EXACT_MASS  447.1409
MOL_WEIGHT  448.3932
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 1231
            ATC code: A03AB05
            Chemical structure group: DG00035
            Product (DG00035): D00481<JP/US>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
  DISEASE   Peptic ulcer [DS:H01634]
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 50-34-0
            PubChem: 7847547
            ChEBI: 8482
            LigandBox: D00481
            NIKKAJI: J231.455J
ATOM        28
            1   X   Br   29.5355  -11.2850 #-
            2   C8x C    19.5645   -9.5721
            3   C8x C    19.5645  -10.9775
            4   C8x C    20.7816  -11.6802
            5   C8y C    21.9987  -10.9775
            6   C8y C    21.9987   -9.5721
            7   C8x C    20.7816   -8.8695
            8   O2x O    23.2157  -11.6802
            9   C8y C    24.4328  -10.9775
            10  C8y C    24.4328   -9.5721
            11  C1y C    23.2157   -8.8695
            12  C8x C    25.6499  -11.6802
            13  C8x C    26.8669  -10.9775
            14  C8x C    26.8669   -9.5721
            15  C8x C    25.6499   -8.8695
            16  C7a C    23.2157   -7.4641
            17  O7a O    24.4349   -6.7602
            18  O6a O    22.0007   -6.7626
            19  C1b C    25.6359   -7.4539
            20  C1b C    26.8273   -6.7661
            21  N1d N    28.0233   -7.4569 #+
            22  C1a C    28.0233   -8.8692
            23  C1c C    28.0233   -6.0515
            24  C1a C    29.2172   -5.3621
            25  C1c C    29.4233   -7.4569
            26  C1a C    26.7796   -5.3340
            27  C1a C    30.1320   -8.6834
            28  C1a C    30.1029   -6.2792
BOND        29
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   11  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   23  24 1
            26   21  25 1
            27   23  26 1
            28   25  27 1
            29   25  28 1
///
ENTRY       D00482                      Drug
NAME        Propoxyphene hydrochloride (USAN);
            Dextropropoxyphene hydrochloride;
            Darvon (TN)
FORMULA     C22H29NO2. HCl
EXACT_MASS  375.1965
MOL_WEIGHT  375.9321
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AC04
            Chemical structure group: DG00818
            Product (DG00818): D00482<US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Diphenylpropylamine derivative
            Propoxyphene is called Dextropropoxyphene in INN.
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 1639-60-7
            PubChem: 7847548
            ChEBI: 8498
            LigandBox: D00482
            NIKKAJI: J388.905J
ATOM        26
            1   X   Cl   23.9038  -16.2708
            2   C8x C    14.7259  -19.2286
            3   C8x C    15.4238  -20.4397
            4   C8x C    16.8216  -20.4408
            5   C8x C    17.5215  -19.2309
            6   C8y C    16.8236  -18.0198
            7   C8x C    15.4258  -18.0187
            8   C8x C    18.9192  -19.2320
            9   C8y C    19.6191  -18.0220
            10  C1b C    18.9211  -16.8109
            11  C1d C    17.5234  -16.8098
            12  C8x C    19.6171  -20.4430
            13  C8x C    21.0149  -20.4441
            14  C8x C    21.7148  -19.2342
            15  C8x C    21.0169  -18.0231
            16  O7a O    16.8395  -15.6226
            17  C7a C    15.4474  -15.6215
            18  O6a O    14.7386  -16.8466
            19  C1b C    14.7583  -14.4256
            20  C1a C    13.3509  -14.4243
            21  C1c C    18.2223  -15.5994
            22  C1a C    19.6403  -15.5998
            23  C1b C    17.5168  -14.3775
            24  N1c N    18.2193  -13.1601
            25  C1a C    19.6402  -13.1603
            26  C1a C    17.5113  -11.9347
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9    11  10 1 #Down
            10   11   6 1 #Up
            11    8  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15    9  15 2
            16   11  16 1
            17   16  17 1
            18   17  18 2
            19   17  19 1
            20   19  20 1
            21   11  21 1
            22   21  22 1 #Up
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 1
///
ENTRY       D00483                      Drug
NAME        Propranolol hydrochloride (JP18/USP);
            Inderal (TN);
            Innopran XL (TN)
FORMULA     C16H21NO2. HCl
EXACT_MASS  295.1339
MOL_WEIGHT  295.8044
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2123 2149 2900
            ATC code: C07AA05
            Chemical structure group: DG00305
            Product (DG00305): D00483<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
            Angina pectoris due to coronary atherosclerosis [DS:H01632]
            Atrial fibrillation [DS:H00731]
            Myocardial infarction [DS:H01730]
            Essential tremor [DS:H01577]
            Infantile hemangioma [DS:H01482]
COMMENT     Class II antiarrhythmic agent
            Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP1A2 [HSA:1544], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 318-98-9
            PubChem: 7847549
            ChEBI: 8500
            LigandBox: D00483
            NIKKAJI: J262.867H
ATOM        20
            1   C8x C     7.6300  -12.9500
            2   C8x C     7.6300  -14.3500
            3   C8x C     8.8424  -15.0500
            4   C8y C    10.0549  -14.3500
            5   C8y C    10.0549  -12.9500
            6   C8x C     8.8424  -12.2500
            7   C8x C    11.2673  -15.0500
            8   C8x C    12.4797  -14.3500
            9   C8x C    12.4797  -12.9500
            10  C8y C    11.2673  -12.2500
            11  O2a O    11.2673  -10.8500
            12  C1b C    12.4818  -10.1488
            13  C1c C    13.6783  -10.8398
            14  C1b C    14.8651  -10.1546
            15  O1a O    13.6784  -12.2497
            16  N1b N    16.0566  -10.8428
            17  C1c C    17.2460  -10.1561
            18  C1a C    18.4362  -10.8435
            19  C1a C    17.2462   -8.7502
            20  X   Cl   18.7600  -14.2800
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D00484                      Drug
NAME        Protriptyline hydrochloride (USP);
            Vivactil (TN)
FORMULA     C19H21N. HCl
EXACT_MASS  299.1441
MOL_WEIGHT  299.8377
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA11
            Chemical structure group: DG00936
            Product (DG00936): D00484<US>
EFFICACY    Antidepressant
  DISEASE   Depression [DS:H01646]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 1225-55-4
            PubChem: 7847550
            ChEBI: 8598
            LigandBox: D00484
            NIKKAJI: J327.460H
ATOM        21
            1   C2x C    29.7357  -19.7447
            2   C8y C    28.8940  -18.6356
            3   C8y C    29.2291  -17.2794
            4   C1y C    30.4895  -16.7016
            5   C2x C    31.1409  -19.7699
            6   C8y C    31.7425  -17.3236
            7   C8y C    32.0289  -18.6917
            8   C8x C    28.2225  -16.3115
            9   C8x C    26.8811  -16.6994
            10  C8x C    26.5460  -18.0556
            11  C8x C    27.5527  -19.0232
            12  C8x C    33.3594  -19.1286
            13  C8x C    34.4032  -18.1946
            14  C8x C    34.1169  -16.8265
            15  C8x C    32.7861  -16.3897
            16  C1b C    30.4895  -15.3023
            17  C1b C    31.7069  -14.5992
            18  C1b C    32.9269  -15.3032
            19  N1b N    34.1529  -14.5944
            20  C1a C    35.3774  -15.3002
            21  X   Cl   37.5787  -18.3359
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       D00485                      Drug
NAME        Pseudoephedrine hydrochloride (USP);
            Sudafed (TN)
FORMULA     C10H15NO. HCl
EXACT_MASS  201.092
MOL_WEIGHT  201.6931
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      ATC code: R01BA02
            Chemical structure group: DG01042
            Product (mixture): D10252<JP> D11647<US>
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 345-78-8
            PubChem: 7847551
            ChEBI: 8604
            LigandBox: D00485
            NIKKAJI: J364.873G
ATOM        13
            1   X   Cl   31.6713  -29.5074
            2   C8x C    21.1400  -29.6100
            3   C8x C    21.1400  -31.0100
            4   C8x C    22.3524  -31.7100
            5   C8x C    23.5649  -31.0100
            6   C8y C    23.5649  -29.6100
            7   C8x C    22.3524  -28.9100
            8   C1c C    24.7960  -28.8990
            9   C1c C    26.0012  -29.5947
            10  O1a O    24.7957  -27.5101
            11  N1b N    27.1835  -28.9119
            12  C1a C    26.0016  -31.0096
            13  C1a C    28.3775  -29.6012
BOND        12
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1 #Down
            10    9  11 1
            11    9  12 1 #Up
            12   11  13 1
///
ENTRY       D00486                      Drug
NAME        Pyrantel pamoate (JP18/USP);
            Antiminth (TN)
FORMULA     C23H16O6. C11H14N2S
EXACT_MASS  594.1825
MOL_WEIGHT  594.6768
REMARK      Same as: C07389
            Therapeutic category: 6429
            ATC code: P02CC01
            Chemical structure group: DG01025
            Product (DG01025): D00486<JP>
EFFICACY    Anthelmintic
INTERACTION  
DBLINKS     CAS: 22204-24-6
            PubChem: 7847552
            ChEBI: 8655
            LigandBox: D00486
            NIKKAJI: J289.967A
ATOM        43
            1   C2y C    24.6686  -17.8247
            2   C2b C    25.8701  -17.1400
            3   N1y N    24.6686  -19.2233
            4   N2x N    23.4673  -17.1340
            5   C2b C    27.0771  -17.8363
            6   C1x C    23.4673  -19.9255
            7   C1a C    25.8817  -19.9255
            8   C1x C    22.2544  -17.8247
            9   C8y C    28.2785  -17.1456
            10  C1x C    22.2544  -19.2233
            11  C8x C    28.3086  -15.7561
            12  S2x S    29.5955  -17.5968
            13  C8x C    29.6347  -15.3436
            14  C8x C    30.4379  -16.4826
            15  C8x C    31.3564  -18.5431
            16  C8x C    31.3564  -19.9130
            17  C8x C    32.5426  -20.5979
            18  C8x C    33.7291  -19.9130
            19  C8y C    33.7291  -18.5431
            20  C8y C    32.5426  -17.8583
            21  C8y C    34.9153  -17.8583
            22  C8y C    34.9153  -16.4884
            23  C8y C    33.7291  -15.8035
            24  C8x C    32.5426  -16.4884
            25  C1b C    36.7885  -18.6813
            26  C8y C    38.3702  -17.8682
            27  C8y C    39.5314  -18.5387
            28  C8y C    40.7177  -17.8536
            29  C8x C    40.7177  -16.4838
            30  C8y C    39.5564  -15.8135
            31  C8y C    38.3701  -16.4984
            32  C8x C    39.5314  -19.9085
            33  C8x C    40.7178  -20.5933
            34  C8x C    41.9041  -19.9084
            35  C8x C    41.9041  -18.5386
            36  C6a C    33.7291  -14.4338
            37  O6a O    34.9338  -13.7382
            38  O6a O    32.5612  -13.7595
            39  C6a C    39.5562  -14.4337
            40  O6a O    38.3842  -13.7572
            41  O6a O    40.7568  -13.7403
            42  O1a O    36.1036  -15.8023
            43  O1a O    37.1588  -15.7990
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  10 1
            15   13  14 2
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   20  24 1
            27   21  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   27  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   28  35 1
            40   23  36 1
            41   36  37 2
            42   36  38 1
            43   30  39 1
            44   39  40 2
            45   39  41 1
            46   22  42 1
            47   31  43 1
///
ENTRY       D00487                      Drug
NAME        Pyridostigmine bromide (JP18/USP/INN);
            Mestinon (TN)
FORMULA     C9H13N2O2. Br
EXACT_MASS  260.016
MOL_WEIGHT  261.1157
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01719  Parasympathomimetic agent
REMARK      Therapeutic category: 1233
            ATC code: N07AA02
            Chemical structure group: DG00988
            Product (DG00988): D00487<JP/US>
EFFICACY    Acetylcholinesterase inhibitor
  DISEASE   Myasthenia gravis [DS:H01594]
COMMENT     Physostigmine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 101-26-8
            PubChem: 7847553
            ChEBI: 8666
            LigandBox: D00487
            NIKKAJI: J252.883E
ATOM        14
            1   C8y C    22.7500  -20.9300
            2   O7a O    21.4900  -20.2300
            3   C8x C    22.7500  -22.3300
            4   C8x C    23.9400  -20.2300
            5   C7a C    20.3000  -20.9300
            6   N5y N    23.9400  -23.0300 #+
            7   C8x C    25.1300  -20.9300
            8   N1c N    19.1100  -20.2300
            9   O6a O    20.3000  -22.3300
            10  C8x C    25.1300  -22.3300
            11  C1a C    23.9400  -24.4300
            12  C1a C    17.8500  -20.9300
            13  C1a C    19.1100  -18.8300
            14  X   Br   26.6700  -23.1700 #-
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    7  10 2
///
ENTRY       D00488                      Drug
NAME        Pyrimethamine (JAN/USP/INN);
            Daraprim (TN)
FORMULA     C12H13ClN4
EXACT_MASS  248.0829
MOL_WEIGHT  248.7114
CLASS       Antiparasitic
             DG01932  Antifolate, antiprotozoal
REMARK      Same as: C07391
            ATC code: P01BD01
            Product: D00488<US>
EFFICACY    Antimalarial
  DISEASE   Toxoplasmosis [DS:H00435]
            Malaria [DS:H00361]
COMMENT     Diaminopyrimidine derivative
TARGET      dihydrofolate reductase [KO:K13998]
INTERACTION  
DBLINKS     CAS: 58-14-0
            PubChem: 7847554
            ChEBI: 8673
            PDB-CCD: CP6
            LigandBox: D00488
            NIKKAJI: J4.589F
ATOM        17
            1   C8y C    26.0400  -18.0659
            2   C8y C    24.8327  -18.7949
            3   C8y C    27.2938  -18.7892
            4   C8y C    26.0691  -16.6428
            5   C8x C    24.8794  -20.2063
            6   C8x C    23.5787  -18.0776
            7   N5x N    28.5420  -18.0717
            8   C1b C    27.2938  -20.2356
            9   N5x N    27.2938  -15.8846
            10  N1a N    25.0776  -16.0713
            11  C8x C    23.5728  -20.9762
            12  C8x C    22.3539  -18.7892
            13  C8y C    28.5537  -16.6021
            14  C8y C    22.3248  -20.2530
            15  N1a N    29.4868  -15.9780
            16  X   Cl   21.1933  -20.9470
            17  C1a C    28.5090  -20.9360
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   11  14 2
            14   13  15 1
            15   14  16 1
            16    9  13 1
            17   12  14 1
            18    8  17 1
///
ENTRY       D00489                      Drug
NAME        Pyrvinium pamoate (JAN/USP);
            Povan (TN)
FORMULA     (C26H28N3)2. C23H14O6
EXACT_MASS  1150.5357
MOL_WEIGHT  1151.3949
REMARK      ATC code: P02CX01
            Chemical structure group: DG01027
EFFICACY    Anthelmintic
DBLINKS     CAS: 3546-41-6
            PubChem: 7847555
            ChEBI: 8688
            LigandBox: D00489
            NIKKAJI: J383.163I
ATOM        87
            1   N4y N    24.8500  -19.1800
            2   C8y C    26.2500  -19.1800
            3   C8y C    24.0100  -20.3000
            4   C8y C    24.0800  -18.0600
            5   C8x C    26.9500  -20.3700
            6   C8x C    26.9500  -17.9900
            7   C8y C    22.6800  -19.8800
            8   C1a C    24.4300  -21.7000
            9   C8x C    22.6800  -18.4800
            10  C1a C    24.5000  -16.7300
            11  C8x C    28.3500  -20.3700
            12  C8x C    28.3500  -17.9900
            13  C2b C    21.4900  -20.5800
            14  C8x C    29.0500  -19.2500
            15  C2b C    20.2300  -19.8800
            16  C8y C    19.0400  -20.5800
            17  N5y N    17.8500  -19.8800 #+
            18  C8x C    19.0400  -21.9800
            19  C8y C    16.5900  -20.5800
            20  C1a C    17.8500  -18.4800
            21  C8x C    17.8500  -22.6800
            22  C8y C    16.5900  -21.9800
            23  C8x C    15.4000  -19.8800
            24  C8x C    15.4000  -22.6800
            25  C8x C    14.2100  -20.5800
            26  C8y C    14.2100  -21.9800
            27  N1c N    12.9500  -22.6800
            28  C1a C    12.9500  -24.0800
            29  C1a C    11.7600  -21.9800
            30  C8x C    31.5000  -21.8400
            31  C8x C    31.5000  -23.2400
            32  C8x C    32.6900  -23.9400
            33  C8x C    33.9500  -23.2400
            34  C8y C    33.9500  -21.8400
            35  C8y C    32.6900  -21.1400
            36  C8y C    35.1400  -21.1400
            37  C8y C    35.1400  -19.8100
            38  C8y C    33.9500  -19.1100
            39  C8x C    32.6900  -19.8100
            40  C1b C    37.0300  -21.9800
            41  C8y C    38.5700  -21.1400
            42  C8y C    39.7600  -21.8400
            43  C8y C    40.9500  -21.1400
            44  C8x C    40.9500  -19.7400
            45  C8y C    39.7600  -19.1100
            46  C8y C    38.5700  -19.8100
            47  C8x C    39.7600  -23.2400
            48  C8x C    40.9500  -23.9400
            49  C8x C    42.1400  -23.2400
            50  C8x C    42.1400  -21.8400
            51  C6a C    33.9500  -17.7100
            52  O6a O    35.1400  -17.0100
            53  O6a O    32.7600  -17.0100 #-
            54  C6a C    39.7600  -17.7100
            55  O6a O    38.6400  -17.0100
            56  O6a O    41.0200  -17.0100 #-
            57  O1a O    36.3300  -19.1100
            58  O1a O    37.3800  -19.1100
            59  N4y N    24.8500  -19.1800
            60  C8y C    26.2500  -19.1800
            61  C8x C    26.9500  -20.3700
            62  C8x C    28.3500  -20.3700
            63  C8x C    29.0500  -19.2500
            64  C8x C    28.3500  -17.9900
            65  C8x C    26.9500  -17.9900
            66  C8y C    24.0100  -20.3000
            67  C8y C    22.6800  -19.8800
            68  C2b C    21.4900  -20.5800
            69  C2b C    20.2300  -19.8800
            70  C8y C    19.0400  -20.5800
            71  N5y N    17.8500  -19.8800 #+
            72  C8y C    16.5900  -20.5800
            73  C8y C    16.5900  -21.9800
            74  C8x C    15.4000  -22.6800
            75  C8y C    14.2100  -21.9800
            76  N1c N    12.9500  -22.6800
            77  C1a C    12.9500  -24.0800
            78  C1a C    11.7600  -21.9800
            79  C8x C    14.2100  -20.5800
            80  C8x C    15.4000  -19.8800
            81  C8x C    17.8500  -22.6800
            82  C8x C    19.0400  -21.9800
            83  C1a C    17.8500  -18.4800
            84  C8x C    22.6800  -18.4800
            85  C8y C    24.0800  -18.0600
            86  C1a C    24.5000  -16.7300
            87  C1a C    24.4300  -21.7000
BOND        96
            1    30  31 2
            2    31  32 1
            3    32  33 2
            4    33  34 1
            5    34  35 2
            6    30  35 1
            7    34  36 1
            8    36  37 2
            9    37  38 1
            10   38  39 2
            11   35  39 1
            12   36  40 1
            13   40  41 1
            14   41  42 1
            15   42  43 2
            16   43  44 1
            17   44  45 2
            18   45  46 1
            19   41  46 2
            20   42  47 1
            21   47  48 2
            22   48  49 1
            23   49  50 2
            24   43  50 1
            25   38  51 1
            26   51  52 2
            27   51  53 1
            28   45  54 1
            29   54  55 2
            30   54  56 1
            31   37  57 1
            32   46  58 1
            33    1   2 1
            34    1   3 1
            35    1   4 1
            36    2   5 2
            37    2   6 1
            38    3   7 2
            39    3   8 1
            40    4   9 2
            41    4  10 1
            42    5  11 1
            43    6  12 2
            44    7  13 1
            45   11  14 2
            46   13  15 2
            47   15  16 1
            48   16  17 2
            49   16  18 1
            50   17  19 1
            51   17  20 1
            52   18  21 2
            53   19  22 2
            54   19  23 1
            55   22  24 1
            56   23  25 2
            57   24  26 2
            58   26  27 1
            59   27  28 1
            60    7   9 1
            61   12  14 1
            62   21  22 1
            63   25  26 1
            64   27  29 1
            65   59  60 1
            66   59  66 1
            67   59  85 1
            68   60  61 2
            69   60  65 1
            70   66  67 2
            71   66  87 1
            72   85  84 2
            73   85  86 1
            74   61  62 1
            75   65  64 2
            76   67  68 1
            77   62  63 2
            78   68  69 2
            79   69  70 1
            80   70  71 2
            81   70  82 1
            82   71  72 1
            83   71  83 1
            84   82  81 2
            85   72  73 2
            86   72  80 1
            87   73  74 1
            88   80  79 2
            89   74  75 2
            90   75  76 1
            91   76  77 1
            92   67  84 1
            93   64  63 1
            94   81  73 1
            95   79  75 1
            96   76  78 1
BRACKET     1     8.3300  -25.5500    8.3300  -14.6300
            1    29.8200  -14.6300   29.8200  -25.5500
            1  2
  ORIGINAL  1    1   2   5  11  14  12   6   3   7  13  15  16  17  19  22  24
            1   26  27  28  29  25  23  21  18  20   9   4  10   8
  REPEAT    1   59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74
            1   75  76  77  78  79  80  81  82  83  84  85  86  87
///
ENTRY       D00490                      Drug
NAME        Oxymetholone (JP18/USP/INN);
            Anadrol-50 (TN)
FORMULA     C21H32O3
EXACT_MASS  332.2351
MOL_WEIGHT  332.477
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C07393
            ATC code: A14AA05
EFFICACY    Anabolic, Androgen receptor agonist
  DISEASE   Aplastic anemia [DS:H01132]
            Myelofibrosis [DS:H01605]
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 434-07-1
            PubChem: 7847556
            ChEBI: 7864
            LigandBox: D00490
            NIKKAJI: J2.043E
ATOM        24
            1   C1y C    25.6433  -17.1733
            2   C1y C    26.8160  -17.8618
            3   C1z C    24.4589  -17.8502
            4   C1x C    25.6550  -15.8138
            5   C1y C    27.9888  -17.1850
            6   C1x C    26.8160  -19.2212
            7   C1y C    24.4531  -19.2095
            8   C1x C    23.2861  -17.1674
            9   C1x C    26.8394  -15.1429
            10  C1z C    28.0064  -15.8314
            11  C1x C    30.4043  -17.2141
            12  C1x C    25.6316  -19.8923
            13  C1x C    23.2861  -19.8863
            14  C2y C    22.1017  -17.8502
            15  C1z C    29.1849  -15.1663
            16  C1x C    30.3519  -15.8605
            17  C5x C    22.1017  -19.2095
            18  C2b C    20.9290  -17.1674
            19  C1a C    30.3052  -14.4137
            20  O1a O    29.2025  -13.4509
            21  O5x O    20.9290  -19.8863
            22  O1a O    19.7446  -17.8502
            23  C1a C    28.0064  -14.4314
            24  C1a C    24.4589  -16.4502
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1 #Down
            19   15  20 1 #Up
            20   17  21 2
            21   18  22 1
            22    7  12 1
            23    9  10 1
            24   14  17 1
            25   15  16 1
            26   10  23 1 #Up
            27    3  24 1 #Up
///
ENTRY       D00491                      Drug
NAME        Paclitaxel (JAN/USP/INN);
            Abraxane (TN);
            Taxol (TN)
FORMULA     C47H51NO14
EXACT_MASS  853.331
MOL_WEIGHT  853.9061
SOURCE      Taxus brevifolia [TAX:46220]
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07394
            Therapeutic category: 4240
            ATC code: L01CD01
            Chemical structure group: DG01430
            Product (DG01430): D00491<JP/US>
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
  DISEASE   Breast cancer [DS:H00031]
            Non-small cell lung cancer [DS:H00014]
            Adenocarcinoma of the pancreas [DS:H00019]
            Carcinoma of the ovary [DS:H00027]
            AIDS-related Kaposi's sarcoma [DS:H00041]
COMMENT     Taxane derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 33069-62-4
            PubChem: 7847557
            ChEBI: 45863
            PDB-CCD: TA1
            LigandBox: D00491
            NIKKAJI: J17.834I
ATOM        62
            1   C1y C    23.8554  -14.8283
            2   C1z C    24.9709  -15.4665
            3   C1y C    23.0503  -15.7023
            4   C1z C    23.8554  -13.5343
            5   C1y C    26.0864  -14.8283
            6   C1x C    26.1325  -16.2082
            7   O7a O    24.9595  -16.8639
            8   C1z C    20.5547  -15.6851
            9   O7a O    23.0677  -17.9740
            10  C5x C    22.1591  -12.4592
            11  C1y C    24.9709  -12.8960
            12  C1a C    23.9416  -11.4857
            13  O2x O    27.1733  -15.5642
            14  C1x C    26.0864  -13.5343
            15  C7a C    26.1613  -17.5653
            16  C1z C    20.5547  -14.3913
            17  C1x C    19.4392  -16.3347
            18  O1a O    20.5375  -16.9443
            19  C7a C    22.0106  -18.6008
            20  C1y C    19.4450  -12.4648
            21  O5x O    22.1821  -11.0445
            22  O1a O    24.9767  -11.7406
            23  C1a C    27.3745  -16.8867
            24  O6a O    26.1499  -18.9628
            25  C2y C    19.4392  -13.7529
            26  C1a C    21.4284  -13.4022
            27  C1a C    21.5607  -14.8914
            28  C1y C    18.3237  -15.6851
            29  C8y C    21.9933  -19.8945
            30  O6a O    20.8365  -17.9394
            31  O7a O    18.3293  -11.8151
            32  C2y C    18.3237  -14.3913
            33  O7a O    16.8457  -16.4210
            34  C7a C    18.3293  -10.5270
            35  C1a C    17.2081  -13.7529
            36  C7a C    15.6899  -15.7540
            37  C1a C    19.4450   -9.8830
            38  O6a O    17.2196   -9.8830
            39  C1c C    14.5226  -16.4268
            40  O6a O    15.6899  -14.4143
            41  C1c C    13.3611  -15.7540
            42  O1a O    14.5226  -17.7666
            43  C8y C    12.1995  -16.4268
            44  N1b N    13.3611  -14.4143
            45  C8x C    11.0321  -15.7540
            46  C8x C    12.1995  -17.7666
            47  C5a C    12.1937  -13.7472
            48  C8x C     9.8706  -16.4268
            49  C8x C    11.0321  -18.4451
            50  C8y C    12.1937  -12.4072
            51  O5a O    11.0321  -14.4143
            52  C8x C     9.8706  -17.7666
            53  C8x C    11.0265  -11.7346
            54  C8x C    13.3553  -11.7346
            55  C8x C    11.0265  -10.3889
            56  C8x C    13.3553  -10.3889
            57  C8x C    12.1937   -9.7161
            58  C8x C    20.7048  -20.5770
            59  C8x C    20.6856  -21.9597
            60  C8x C    21.9438  -22.6671
            61  C8x C    23.1632  -21.9845
            62  C8x C    23.1816  -20.6018
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1
///
ENTRY       D00492                      Drug
NAME        Pancuronium bromide (JP18/USP/INN);
            Pavulon (TN)
FORMULA     C35H60N2O4. 2Br
EXACT_MASS  730.292
MOL_WEIGHT  732.6699
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC01
            Chemical structure group: DG00769
            Product (DG00769): D00492<US>
EFFICACY    Anesthetic (adjunct), Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 15500-66-0
            PubChem: 7847558
            ChEBI: 7908
            LigandBox: D00492
            NIKKAJI: J321.020K
ATOM        43
            1   C1y C    26.8959  -20.5388
            2   C1y C    25.7302  -21.2091
            3   C1z C    26.9135  -19.1864
            4   C1x C    29.2452  -20.4979
            5   C1y C    24.5586  -20.5214
            6   C1x C    25.7302  -22.5673
            7   C1y C    28.0968  -18.5219
            8   C1x C    25.7535  -18.4928
            9   C1a C    26.9426  -17.8924
            10  C1y C    29.2626  -19.2155
            11  C1z C    23.3752  -21.1917
            12  C1x C    24.5702  -19.1690
            13  C1x C    24.5469  -23.2435
            14  O7a O    28.1083  -16.7963
            15  N2y N    30.4459  -18.5452 #+
            16  C1y C    23.3693  -22.5616
            17  C1x C    22.1977  -20.5155
            18  C1a C    23.2934  -19.9559
            19  C7a C    26.9367  -16.0967
            20  C1x C    31.6118  -19.2448
            21  C1x C    30.4576  -17.1929
            22  C1a C    30.4518  -20.1600
            23  C1x C    22.1977  -23.2378
            24  C1y C    21.0260  -21.1917
            25  C1a C    25.7476  -16.7672
            26  O6a O    26.9542  -14.7386
            27  C1x C    32.7951  -18.5802
            28  C1x C    31.6409  -16.5224
            29  C1y C    21.0260  -22.5616
            30  N2y N    19.7027  -20.3114 #+
            31  C1x C    32.8125  -17.2220
            32  O7a O    19.8427  -23.2378
            33  C1x C    19.6386  -18.9591
            34  C1x C    18.5311  -20.9935
            35  C1a C    20.8860  -18.7781
            36  C7a C    19.8427  -24.5959
            37  C1x C    18.5311  -18.2771
            38  C1x C    17.3537  -20.3174
            39  C1a C    18.6653  -25.2778
            40  O6a O    21.0260  -25.2778
            41  C1x C    17.3594  -18.9591
            42  X   Br   19.7843  -16.9191 #-
            43  X   Br   31.0056  -22.2866 #-
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42    8  12 1
            43   13  16 1
            44   24  29 1
            45   28  31 1
            46   38  41 1
///
ENTRY       D00493                      Drug
NAME        Prochlorperazine (JAN/USP/INN);
            Compro (TN)
FORMULA     C20H24ClN3S
EXACT_MASS  373.1379
MOL_WEIGHT  373.9427
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C07403
            ATC code: N05AB04
            Chemical structure group: DG00876
            Product (DG00876): D00493<US> D00479<JP/US> D02022<JP> D02609<US>
EFFICACY    Antipsychotic, Anti-emetic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 58-38-8
            PubChem: 7847559
            ChEBI: 8435
            PDB-CCD: P77
            LigandBox: D00493
            NIKKAJI: J1.386B
ATOM        25
            1   C8x C     9.8700  -14.4200
            2   C8x C     9.8700  -15.8200
            3   C8x C    11.0824  -16.5200
            4   C8y C    12.2949  -15.8200
            5   C8y C    12.2949  -14.4200
            6   C8x C    11.0824  -13.7200
            7   S2x S    13.5073  -16.5200
            8   C8y C    14.7197  -15.8200
            9   C8y C    14.7197  -14.4200
            10  N4y N    13.5073  -13.7200
            11  C8x C    15.9322  -16.5200
            12  C8x C    17.1446  -15.8200
            13  C8y C    17.1446  -14.4200
            14  C8x C    15.9322  -13.7200
            15  C1b C    13.5073  -12.3200
            16  X   Cl   18.3611  -13.7177
            17  C1b C    14.7218  -11.6188
            18  C1b C    15.9183  -12.3098
            19  N1y N    17.1051  -11.6246
            20  C1x C    18.2966  -12.3128
            21  C1x C    19.5091  -11.6129
            22  N1y N    19.5093  -10.2129
            23  C1x C    18.3178   -9.5248
            24  C1x C    17.1053  -10.2246
            25  C1a C    20.7341   -9.5058
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   13  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
///
ENTRY       D00494                      Drug
NAME        Promethazine (JAN/INN)
FORMULA     C17H20N2S
EXACT_MASS  284.1347
MOL_WEIGHT  284.4191
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07404
            ATC code: D04AA10 R06AD02
            Chemical structure group: DG00385
            Product (DG00385): D00480<JP/US> D03290<JP> D08768<JP>
            Product (mixture): D11852<US> D11853<US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 60-87-7
            PubChem: 7847560
            ChEBI: 8461
            LigandBox: D00494
            NIKKAJI: J4.809G
ATOM        20
            1   N1y N    25.3291  -19.1045
            2   C8y C    26.5689  -19.8030
            3   C8y C    24.1359  -19.8030
            4   C1b C    25.3291  -17.6902
            5   C8y C    26.5689  -21.2116
            6   C8x C    27.7621  -19.1045
            7   C8y C    24.1359  -21.2116
            8   C8x C    22.9369  -19.1045
            9   C1c C    26.5340  -17.0033
            10  S2x S    25.3291  -21.9041
            11  C8x C    27.7621  -21.9041
            12  C8x C    28.9670  -19.8030
            13  C8x C    22.9369  -21.9041
            14  C8x C    21.6971  -19.8030
            15  N1c N    26.5340  -15.6820
            16  C1a C    27.7272  -17.6902
            17  C8x C    28.9670  -21.2116
            18  C8x C    21.6971  -21.2116
            19  C1a C    25.1953  -14.9079
            20  C1a C    27.6690  -14.9428
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1
///
ENTRY       D00495                      Drug
NAME        Paramethadione (INN);
            Paradione (TN)
FORMULA     C7H11NO3
EXACT_MASS  157.0739
MOL_WEIGHT  157.1671
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02032  Oxazolidine antiepileptic
REMARK      Same as: C07411
            ATC code: N03AC01
EFFICACY    Anticonvulsant
COMMENT     Oxazolidine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 115-67-3
            PubChem: 7847561
            ChEBI: 7921
            LigandBox: D00495
            NIKKAJI: J5.271J
ATOM        11
            1   C1z C    24.5242  -19.9618
            2   C5x C    25.6546  -19.1462
            3   O7x O    24.9611  -21.2844
            4   C1b C    23.3240  -20.6552
            5   C1a C    23.4640  -18.9012
            6   N1y N    26.7790  -19.9618
            7   O5x O    25.6546  -17.7595
            8   C7x C    26.3478  -21.2844
            9   C1a C    22.1296  -19.9501
            10  C1a C    28.1017  -19.5365
            11  O6a O    27.1636  -22.4031
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 2
            11    6   8 1
///
ENTRY       D00496                      Drug
NAME        Penicillamine (JAN/USP/INN);
            Cuprimine (TN);
            Depen (TN)
FORMULA     C5H11NO2S
EXACT_MASS  149.051
MOL_WEIGHT  149.2113
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Vitamin and mineral
             DG01692  Chelator
REMARK      Same as: C07418
            Therapeutic category: 3929 4430
            ATC code: M01CC01
            Chemical structure group: DG00763
            Product (DG00763): D00496<JP/US>
EFFICACY    Antidote, Antirheumatic, Chelating agent
  DISEASE   Wilson's disease [DS:H00210]
INTERACTION  
DBLINKS     CAS: 52-67-5
            PubChem: 7847562
            ChEBI: 7959
            PDB-CCD: LEI
            LigandBox: D00496
            NIKKAJI: J9.116B
ATOM        9
            1   C6a C    10.5700  -21.9100
            2   C1c C    11.7824  -22.6100
            3   O6a O     9.3576  -22.6100
            4   O6a O    10.5700  -20.5100
            5   C1d C    12.9779  -21.9196
            6   S1a S    14.1653  -22.6051
            7   N1a N    11.7825  -24.0098
            8   C1a C    12.9780  -20.5103
            9   C1a C    14.1904  -21.2196
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     2   7 1 #Up
            7     5   8 1
            8     5   9 1
///
ENTRY       D00497                      Drug
NAME        Penicillin V potassium (USP);
            Phenoxymethylpenicillin potassium (JAN);
            Veetids (TN)
FORMULA     C16H17N2O5S. K
EXACT_MASS  388.0495
MOL_WEIGHT  388.4799
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE02
            Chemical structure group: DG00535
            Product (DG00535): D00497<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 132-98-9
            PubChem: 7847563
            ChEBI: 7967
            LigandBox: D00497
            NIKKAJI: J5.580H
ATOM        25
            1   C1y C    28.2474  -15.2160
            2   C5x C    28.2474  -16.6202
            3   N1y N    29.6517  -16.6202
            4   C1y C    29.6517  -15.2160
            5   C1y C    30.9856  -17.0414
            6   C1z C    31.8280  -15.9180
            7   S2x S    30.9856  -14.7946
            8   C1a C    32.8111  -16.9009
            9   C1a C    32.8111  -14.9350
            10  C6a C    31.4771  -18.3753
            11  O6a O    32.8811  -18.3753 #-
            12  O6a O    30.6344  -19.4986
            13  N1b N    27.0539  -14.5138
            14  C5a C    25.8603  -15.2160
            15  O5x O    27.0539  -17.3222
            16  O5a O    25.8603  -16.6202
            17  C1b C    24.6414  -14.5187
            18  O2a O    23.4495  -15.2137
            19  C8y C    22.2365  -14.5133
            20  C8x C    22.2362  -13.0845
            21  C8x C    21.0242  -12.3850
            22  C8x C    19.8125  -13.0849
            23  C8x C    19.8127  -14.5138
            24  C8x C    21.0247  -15.2132
            25  Z   K    34.3547  -18.4020 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
///
ENTRY       D00498                      Drug
NAME        Pentazocine (JP18/USP/INN);
            Fortral (TN)
FORMULA     C19H27NO
EXACT_MASS  285.2093
MOL_WEIGHT  285.4238
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C07421
            Therapeutic category: 1149
            ATC code: N02AD01
            Chemical structure group: DG00819
            Product (DG00819): D00498<JP> D02227<JP>
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Benzomorphan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 359-83-1
            PubChem: 7847564
            ChEBI: 7982
            LigandBox: D00498
            NIKKAJI: J252.834G
ATOM        21
            1   C1z C     8.0048   -9.4999
            2   C8y C     8.0048   -8.1768
            3   C1y C     9.1886  -10.1961
            4   C1a C     6.8906  -10.1266
            5   C1x C     9.1886   -8.8732
            6   C8x C     6.8906   -7.5501
            7   C8y C     9.1886   -7.5501
            8   C1y C    10.3027   -9.4999
            9   C1x C    11.4168   -8.8732
            10  C8y C     6.8906   -6.2271
            11  C1x C    10.3027   -8.2464
            12  C8x C     9.1886   -6.2271
            13  N1y N    11.4168  -10.1961
            14  C8x C     8.0744   -5.6004
            15  O1a O     5.7765   -5.6004
            16  C1b C    12.8147  -10.1961
            17  C2b C    13.5172  -11.4126
            18  C1a C     9.2080  -11.6195
            19  C2c C    14.9100  -11.4125
            20  C1a C    15.6090  -12.6230
            21  C1a C    15.6110  -10.1981
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1 #Up
            13   10  14 2
            14   10  15 1
            15    8  11 1
            16    9  13 1
            17   12  14 1
            18   13  16 1
            19   16  17 1
            20    3  18 1 #Down
            21   17  19 2
            22   19  20 1
            23   19  21 1
///
ENTRY       D00499                      Drug
NAME        Pentobarbital (USP/INN);
            Nembutal (TN)
FORMULA     C11H18N2O3
EXACT_MASS  226.1317
MOL_WEIGHT  226.2722
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      Same as: C07422
            ATC code: N05CA01
            Chemical structure group: DG00915
            Product (DG00915): D00500<US> D02253<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 76-74-4
            PubChem: 7847565
            ChEBI: 7983
            LigandBox: D00499
            NIKKAJI: J4.552G
ATOM        16
            1   C1z C    24.3484  -19.3667
            2   C5x C    23.1527  -18.6842
            3   C5x C    24.3484  -20.7840
            4   C1c C    25.7366  -19.3608
            5   C1b C    24.3367  -17.9610
            6   N1x N    21.9277  -19.3667
            7   O5x O    23.1527  -17.2902
            8   N1x N    23.1527  -21.4840
            9   O5x O    25.5616  -21.4840
            10  C1b C    26.4307  -18.1476
            11  C1a C    26.4424  -20.5741
            12  C1a C    25.5442  -17.2435
            13  C5x C    21.9277  -20.7840
            14  C1b C    27.8247  -18.1476
            15  O5x O    20.7086  -21.4840
            16  C1a C    28.5246  -16.9402
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15   14  16 1
            16    8  13 1
///
ENTRY       D00500                      Drug
NAME        Pentobarbital sodium (JAN/USP);
            Nembutal sodium (TN)
FORMULA     C11H17N2O3. Na
EXACT_MASS  248.1137
MOL_WEIGHT  248.254
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      Same as: C07423
            ATC code: N05CA01
            Chemical structure group: DG00915
            Product (DG00915): D00500<US> D02253<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 57-33-0
            PubChem: 7847566
            ChEBI: 189244 7984
            LigandBox: D00500
            NIKKAJI: J378.224G
ATOM        17
            1   C1z C    25.3223  -19.3084
            2   C5x C    25.3223  -20.7244
            3   C5x C    24.1279  -18.6267
            4   C1c C    26.7150  -19.3026
            5   C1b C    25.3107  -17.8983
            6   N1x N    24.1279  -21.4234
            7   O5x O    26.5401  -21.4234
            8   N2x N    22.9043  -19.3084
            9   O5x O    24.1279  -17.2283
            10  C1b C    27.4026  -18.0906
            11  C1a C    27.4141  -20.5145
            12  C1a C    26.5227  -17.1874
            13  C2y C    22.9043  -20.7244
            14  C1b C    28.7951  -18.0906
            15  O1a O    21.6865  -21.4234 #-
            16  C1a C    29.4943  -16.8787
            17  Z   Na   19.6762  -21.4876 #+
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16    8  13 2
///
ENTRY       D00501                      Drug
NAME        Pentoxifylline (JAN/USP/INN);
            Pentoxil (TN);
            Trental (TN)
FORMULA     C13H18N4O3
EXACT_MASS  278.1379
MOL_WEIGHT  278.307
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01614  Xanthine-type vasodilator
REMARK      Same as: C07424
            ATC code: C04AD03
            Product: D00501<US>
EFFICACY    Vasodilator
  DISEASE   Chronic occlusive arterial disease [DS:H01629]
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 6493-05-6
            PubChem: 7847567
            ChEBI: 7986
            PDB-CCD: PNX
            LigandBox: D00501
            NIKKAJI: J3.419C
ATOM        20
            1   C8y C    20.8239  -18.4795
            2   C8y C    20.8239  -19.9063
            3   C8y C    22.0285  -17.7718
            4   N4y N    19.5197  -18.0467
            5   N4y N    22.0285  -20.5907
            6   N5x N    19.5197  -20.3391
            7   N4y N    23.2508  -18.5087
            8   O5x O    22.0285  -16.3916
            9   C8x C    18.7009  -19.2046
            10  C1a C    19.0811  -16.7191
            11  C8y C    23.2508  -19.8538
            12  C1a C    22.0285  -22.0234
            13  C1b C    24.4671  -17.8186
            14  O5x O    24.5023  -20.5556
            15  C1b C    25.6720  -18.5146
            16  C1b C    26.8825  -17.8129
            17  C1b C    28.0872  -18.5146
            18  C5a C    29.2977  -17.8129
            19  C1a C    30.5083  -18.5146
            20  O5a O    29.2977  -16.4150
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20    6   9 2
            21    7  11 1
///
ENTRY       D00502                      Drug
NAME        Pergolide mesylate (USP);
            Pergolide mesilate (JAN);
            Permax (TN)
FORMULA     C19H26N2S. CH4SO3
EXACT_MASS  410.1698
MOL_WEIGHT  410.5938
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01964  Ergot alkaloid
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: N04BC02
            Chemical structure group: DG00861
            Product (DG00861): D00502<JP>
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
COMMENT     Ergot alkaloid derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 66104-23-2
            PubChem: 7847568
            ChEBI: 8021
            LigandBox: D00502
            NIKKAJI: J394.691F
ATOM        27
            1   C8y C    18.8582  -21.8811
            2   C8y C    18.8640  -20.5217
            3   C8y C    20.0310  -22.5639
            4   C8y C    17.6679  -22.5579
            5   C1y C    20.0368  -19.8390
            6   C8x C    17.6855  -19.8156
            7   C1x C    21.2097  -21.8870
            8   C8x C    20.0310  -23.9233
            9   N4x N    17.6679  -23.9233
            10  C8x C    16.4893  -21.8637
            11  C1y C    21.2097  -20.5217
            12  C1x C    20.0484  -18.4796
            13  C8x C    16.4951  -20.4924
            14  N1y N    22.3941  -19.8566
            15  C1y C    21.2329  -17.8144
            16  C1x C    22.4057  -18.4970
            17  C1b C    23.5610  -20.5391
            18  C1b C    21.2388  -16.4432
            19  C1b C    24.7513  -19.8682
            20  S2a S    22.4233  -15.7663
            21  C1a C    25.9241  -20.5625
            22  C1a C    22.4349  -14.4011
            23  S4a S    31.2682  -20.5100
            24  C1a C    29.8738  -20.4926
            25  O1d O    32.6628  -20.5042
            26  O1d O    31.2682  -19.1039
            27  O1d O    31.2625  -21.9104
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  11 1
            23    8   9 1
            24   10  13 2
            25   15  16 1
            26   23  24 1
            27   23  25 1
            28   23  26 2
            29   23  27 2
///
ENTRY       D00503                      Drug
NAME        Perphenazine (JP18/USP/INN);
            Trilafon (TN)
FORMULA     C21H26ClN3OS
EXACT_MASS  403.1485
MOL_WEIGHT  403.9686
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07427
            Therapeutic category: 1172
            ATC code: N05AB03
            Chemical structure group: DG00875
            Product (DG00875): D00503<JP/US> D02037<JP> D04038<JP> D04965<JP>
            Product (mixture): D10294<US>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 58-39-9
            PubChem: 7847569
            ChEBI: 8028
            LigandBox: D00503
            NIKKAJI: J1.387K
ATOM        27
            1   C8x C    16.1000  -11.4100
            2   C8x C    16.1000  -12.8100
            3   C8x C    17.3124  -13.5100
            4   C8y C    18.5249  -12.8100
            5   C8y C    18.5249  -11.4100
            6   C8x C    17.3124  -10.7100
            7   S2x S    19.7373  -13.5100
            8   C8y C    20.9497  -12.8100
            9   C8y C    20.9497  -11.4100
            10  N4y N    19.7373  -10.7100
            11  C8x C    22.1622  -13.5100
            12  C8x C    23.3746  -12.8100
            13  C8y C    23.3746  -11.4100
            14  C8x C    22.1622  -10.7100
            15  C1b C    19.7373   -9.3100
            16  C1b C    20.9518   -8.6088
            17  C1b C    22.1483   -9.2998
            18  N1y N    23.3351   -8.6146
            19  C1x C    24.5266   -9.3028
            20  C1x C    25.7391   -8.6029
            21  N1y N    25.7393   -7.2029
            22  C1x C    24.5478   -6.5148
            23  C1x C    23.3353   -7.2146
            24  C1b C    26.9641   -6.4958
            25  C1b C    28.1720   -7.1932
            26  O1a O    29.3532   -6.5113
            27  X   Cl   24.5911  -10.7077
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
///
ENTRY       D00504                      Drug
NAME        Phenacemide (JAN/INN);
            Phenurone (TN)
FORMULA     C9H10N2O2
EXACT_MASS  178.0742
MOL_WEIGHT  178.1879
REMARK      Same as: C07428
            ATC code: N03AX07
EFFICACY    Anticonvulsant
COMMENT     Phenylacetylurea derivative
INTERACTION  
DBLINKS     CAS: 63-98-9
            PubChem: 7847570
            ChEBI: 8049
            LigandBox: D00504
            NIKKAJI: J4.831C
ATOM        13
            1   C8y C    22.8273  -18.5270
            2   C1b C    24.0336  -17.8220
            3   C8x C    22.8273  -19.9314
            4   C8x C    21.6210  -17.8220
            5   C5a C    25.2397  -18.5213
            6   C8x C    21.6210  -20.6250
            7   C8x C    20.4030  -18.5270
            8   N1b N    26.4520  -17.8160
            9   O5a O    25.2397  -19.9257
            10  C8x C    20.4030  -19.9314
            11  C5a C    27.6583  -18.5154
            12  N1a N    28.8704  -17.8103
            13  O5a O    27.6640  -19.9140
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
///
ENTRY       D00505                      Drug
NAME        Phenelzine sulfate (USP);
            Nardil (TN)
FORMULA     C8H12N2. H2SO4
EXACT_MASS  234.0674
MOL_WEIGHT  234.2728
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Same as: C07431
            ATC code: N06AF03
            Chemical structure group: DG00948
            Product (DG00948): D00505<US>
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 156-51-4
            PubChem: 7847571
            ChEBI: 8061
            LigandBox: D00505
            NIKKAJI: J334.999C
ATOM        15
            1   C8y C    20.2300  -17.5000
            2   C8x C    20.2300  -16.0300
            3   C8x C    19.0400  -18.2000
            4   C1b C    21.4200  -18.2000
            5   C8x C    19.0400  -15.3300
            6   C8x C    17.8500  -17.4300
            7   C1b C    22.6800  -17.5000
            8   C8x C    17.8500  -16.0300
            9   N1b N    23.8700  -18.2000
            10  N1a N    25.0600  -17.5000
            11  S4a S    29.6800  -16.8700
            12  O1d O    28.2800  -16.8700
            13  O1d O    31.0800  -16.8700
            14  O1d O    29.6800  -15.4700
            15  O1d O    29.6800  -18.2700
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10    6   8 2
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   11  15 2
///
ENTRY       D00506                      Drug
NAME        Phenobarbital (JP18/USP/INN);
            Luminal (TN)
FORMULA     C12H12N2O3
EXACT_MASS  232.0848
MOL_WEIGHT  232.2353
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
             DG02891  CYP2B6 inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Same as: C07434
            Therapeutic category: 1125 1134
            ATC code: N03AA02
            Chemical structure group: DG00845
            Product (DG00845): D00506<JP> D00701<JP>
            Product (mixture): D04059<JP> D07583<JP>
EFFICACY    Antianxiety, Anticonvulsant, Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]; CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559]
DBLINKS     CAS: 50-06-6
            PubChem: 7847572
            ChEBI: 8069
            PDB-CCD: UQA
            LigandBox: D00506
            NIKKAJI: J4.499G
ATOM        17
            1   C1z C    24.5688  -19.5768
            2   C8y C    25.7739  -18.8690
            3   C5x C    23.3288  -18.8924
            4   C5x C    24.5688  -20.9807
            5   C1b C    25.7679  -20.2728
            6   C8x C    26.9847  -19.5534
            7   C8x C    25.7562  -17.4653
            8   N1x N    22.1238  -19.5768
            9   O5x O    23.3288  -17.4770
            10  N1x N    23.3288  -21.6826
            11  O5x O    25.7621  -21.6826
            12  C1a C    27.1718  -20.2728
            13  C8x C    28.1895  -18.8457
            14  C8x C    26.9612  -16.7574
            15  C5x C    22.1238  -20.9807
            16  C8x C    28.1778  -17.4476
            17  O5x O    20.9130  -21.6766
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1
///
ENTRY       D00507                      Drug
NAME        Phenoxybenzamine hydrochloride (USP);
            Dibenzyline (TN)
FORMULA     C18H22ClNO. HCl
EXACT_MASS  339.1157
MOL_WEIGHT  340.2873
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
REMARK      Same as: C07436
            ATC code: C04AX02
            Chemical structure group: DG00285
            Product (DG00285): D00507<US>
EFFICACY    Antihypertensive, Vasodilator, alpha-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 63-92-3
            PubChem: 7847573
            ChEBI: 8078
            LigandBox: D00507
            NIKKAJI: J231.277H
ATOM        22
            1   C8y C    19.0915  -19.7686
            2   C1b C    20.3035  -20.4677
            3   C8x C    17.8855  -20.4677
            4   C8x C    19.0915  -18.3878
            5   N1c N    21.5037  -19.7686
            6   C8x C    16.6853  -19.7686
            7   C8x C    17.8855  -17.6827
            8   C1c C    22.6981  -20.4677
            9   C1b C    21.5037  -18.3878
            10  C8x C    16.6853  -18.3878
            11  C1b C    23.9041  -19.7686
            12  C1a C    22.6981  -21.8602
            13  C1b C    22.7971  -17.9157
            14  O2a O    25.1160  -20.4677
            15  X   Cl   22.7971  -16.5233
            16  C8y C    26.5319  -19.6929
            17  C8x C    26.4967  -18.3062
            18  C8x C    27.7204  -20.4153
            19  C8x C    27.7903  -17.6420
            20  C8x C    28.9555  -19.7452
            21  C8x C    28.9788  -18.3702
            22  X   Cl   32.5446  -19.2383
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21    7  10 2
            22   20  21 2
///
ENTRY       D00508                      Drug
NAME        Phensuximide (USP/INN);
            Milontin (TN)
FORMULA     C11H11NO2
EXACT_MASS  189.079
MOL_WEIGHT  189.2105
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02033  Succinimide antiepileptic
REMARK      Same as: C07437
            ATC code: N03AD02
EFFICACY    Anticonvulsant
COMMENT     Succinimide derivative
INTERACTION  
DBLINKS     CAS: 86-34-0
            PubChem: 7847574
            ChEBI: 8079
            LigandBox: D00508
            NIKKAJI: J4.938G
ATOM        14
            1   C1y C    32.1063  -17.2316
            2   C8y C    30.8941  -17.9310
            3   C5x C    32.5425  -15.9021
            4   C1x C    33.2272  -18.0678
            5   C8x C    30.8941  -19.3298
            6   C8x C    29.6876  -17.2316
            7   N1y N    33.9428  -15.9094
            8   C5x C    34.3690  -17.2373
            9   C8x C    29.6876  -20.0292
            10  C8x C    28.4694  -17.9310
            11  O5x O    35.6963  -17.6879
            12  C8x C    28.4694  -19.3298
            13  C1a C    34.6491  -14.7006
            14  O5x O    31.8488  -14.6860
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 2
            11    9  12 1
            12    7   8 1
            13   10  12 2
            14    7  13 1
            15    3  14 2
///
ENTRY       D00509                      Drug
NAME        Phentolamine mesylate (USP);
            Phentolamine mesilate (JAN/INN);
            Regitine (TN)
FORMULA     C17H19N3O. CH4SO3
EXACT_MASS  377.1409
MOL_WEIGHT  377.4579
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2190 7290
            ATC code: C04AB01 V03AB36
            Chemical structure group: DG00280
            Product (DG00280): D00509<JP/US>
EFFICACY    Vasodilator, Diagnostic, alpha-Adrenergic receptor antagonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 65-28-1
            PubChem: 7847575
            ChEBI: 8081
            LigandBox: D00509
            NIKKAJI: J260.439F
ATOM        26
            1   N1c N    28.8633  -17.6079
            2   C8y C    30.0769  -18.3081
            3   C8y C    27.6555  -18.3081
            4   C1b C    28.8633  -16.2076
            5   C8x C    31.2905  -17.6079
            6   C8x C    30.0769  -19.7085
            7   C8x C    27.6555  -19.7142
            8   C8x C    26.4418  -17.6079
            9   C2y C    30.0769  -15.5133
            10  C8y C    32.5042  -18.3140
            11  C8x C    31.2847  -20.4087
            12  C8x C    26.4418  -20.4087
            13  C8x C    25.2282  -18.3081
            14  N1x N    31.4009  -15.9901
            15  N2x N    30.1298  -14.1132
            16  C8x C    32.5042  -19.7142
            17  O1a O    33.7120  -17.6079
            18  C8y C    25.2282  -19.7142
            19  C1x C    32.2542  -14.8896
            20  C1x C    31.4773  -13.7270
            21  C1a C    24.0145  -20.4144
            22  S4a S    38.8063  -17.5424
            23  C1a C    37.4103  -17.5353
            24  O1d O    40.2022  -17.5424
            25  O1d O    38.7992  -18.9384
            26  O1d O    38.7992  -16.1465
BOND        27
            1     2   5 1
            2     2   6 2
            3     3   7 1
            4     3   8 2
            5     4   9 1
            6     5  10 2
            7     6  11 1
            8     7  12 2
            9     8  13 1
            10    9  14 1
            11    9  15 2
            12   10  16 1
            13   10  17 1
            14   12  18 1
            15   14  19 1
            16   15  20 1
            17   18  21 1
            18   11  16 2
            19   13  18 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
            24   22  23 1
            25   22  24 1
            26   22  25 2
            27   22  26 2
///
ENTRY       D00510                      Drug
NAME        Phenylbutazone (JP18/USP/INN);
            Azolid (TN)
FORMULA     C19H20N2O2
EXACT_MASS  308.1525
MOL_WEIGHT  308.3743
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Same as: C07440
            ATC code: M01AA01 M02AA01
            Chemical structure group: DG00745
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
COMMENT     Pyrazolon derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 50-33-9
            PubChem: 7847576
            ChEBI: 48574
            PDB-CCD: P1Z
            LigandBox: D00510
            NIKKAJI: J792G
ATOM        23
            1   C1y C    18.0563  -13.2647
            2   C1b C    19.4591  -13.2647
            3   C5x C    17.2145  -12.1424
            4   N1y N    15.9053  -12.5633
            5   N1y N    15.9053  -13.9662
            6   C5x C    17.2145  -14.3870
            7   O5x O    17.6822  -15.6964
            8   O5x O    17.6822  -10.8331
            9   C8x C    12.2578  -10.4590
            10  C8x C    12.2578  -11.8619
            11  C8x C    13.4736  -12.5633
            12  C8y C    14.6894  -11.8619
            13  C8x C    14.6894  -10.4590
            14  C8x C    13.4736   -9.7576
            15  C8x C    12.2578  -14.6676
            16  C8x C    12.2578  -16.0705
            17  C8x C    13.4736  -16.7719
            18  C8x C    14.6894  -16.0705
            19  C8y C    14.6894  -14.6676
            20  C8x C    13.4736  -13.9662
            21  C1b C    20.1606  -12.0498
            22  C1b C    21.5634  -12.0498
            23  C1a C    22.2653  -10.8343
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
///
ENTRY       D00511                      Drug
NAME        Phenylephrine hydrochloride (JP18/USP);
            Neo-synephrine (TN)
FORMULA     C9H13NO2. HCl
EXACT_MASS  203.0713
MOL_WEIGHT  203.666
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Therapeutic category: 1311 2160
            ATC code: C01CA06 R01AA04 R01AB01 R01BA03 S01FB01 S01GA05
            Chemical structure group: DG00215
            Product (DG00215): D00511<JP/US>
            Product (mixture): D04081<JP> D10837<US> D11698<US> D11853<US> D12138<US>
EFFICACY    Antihypotensive, Midriatic, Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 61-76-7
            PubChem: 7847577
            ChEBI: 8094
            LigandBox: D00511
            NIKKAJI: J98.894D
ATOM        13
            1   X   Cl   25.9001  -19.1101
            2   C8y C    18.0600  -16.7300
            3   C8x C    18.0600  -18.1300
            4   C8x C    19.2500  -18.8300
            5   C8x C    20.4400  -18.1300
            6   C8y C    20.4400  -16.7300
            7   C8x C    19.2500  -16.0300
            8   O1a O    16.8000  -16.0300
            9   C1c C    21.7000  -16.0300
            10  C1b C    22.8900  -16.7300
            11  O1a O    21.7000  -14.6300
            12  N1b N    24.0800  -16.0300
            13  C1a C    25.2700  -16.7300
BOND        12
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     6   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   12  13 1
///
ENTRY       D00512                      Drug
NAME        Phenytoin (JP18/USP/INN);
            Dilantin (TN)
FORMULA     C15H12N2O2
EXACT_MASS  252.0899
MOL_WEIGHT  252.268
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Same as: C07443
            Therapeutic category: 1132
            ATC code: N03AB02
            Chemical structure group: DG00846
            Product (DG00846): D00512<JP/US> D02103<JP/US>
            Product (mixture): D07583<JP>
EFFICACY    Antiepileptic
COMMENT     Hydantoin derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     CAS: 57-41-0
            PubChem: 7847578
            ChEBI: 8107
            LigandBox: D00512
            NIKKAJI: J2.325F
ATOM        19
            1   C1z C    21.1928  -17.0796
            2   N1x N    21.6897  -15.8145
            3   C2y C    20.5391  -14.9868
            4   N2x N    19.3790  -15.7706
            5   C5x C    19.8336  -17.0686
            6   O1a O    20.5108  -13.5697
            7   O5x O    19.0059  -18.2260
            8   C8y C    22.5928  -17.0796
            9   C8x C    23.2971  -18.2998
            10  C8x C    24.6971  -18.2999
            11  C8x C    25.3972  -17.0875
            12  C8x C    24.6928  -15.8673
            13  C8x C    23.2928  -15.8672
            14  C8y C    21.1928  -18.4796
            15  C8x C    19.9931  -19.1723
            16  C8x C    19.9932  -20.5723
            17  C8x C    21.2057  -21.2722
            18  C8x C    22.4053  -20.5795
            19  C8x C    22.4052  -19.1795
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     5   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D00513                      Drug
NAME        Pindolol (JP18/USP/INN);
            Blocklin-L (TN);
            Carvisken (TN);
            Visken (TN)
FORMULA     C14H20N2O2
EXACT_MASS  248.1525
MOL_WEIGHT  248.3208
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Same as: C07445
            Therapeutic category: 2123 2149
            ATC code: C07AA03
            Product: D00513<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
            Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 13523-86-9
            PubChem: 7847579
            ChEBI: 8214
            LigandBox: D00513
            NIKKAJI: J3.439H
ATOM        18
            1   C8y C    18.9000  -17.2200
            2   C8y C    18.9000  -18.6200
            3   C8y C    20.1600  -16.5200
            4   C8x C    17.5700  -16.8000
            5   N4x N    17.5700  -19.1100
            6   C8x C    20.1600  -19.3200
            7   C8x C    21.3500  -17.2200
            8   O2a O    20.1600  -15.1200
            9   C8x C    16.8000  -17.9200
            10  C8x C    21.3500  -18.6200
            11  C1b C    21.3500  -14.4200
            12  C1c C    22.5400  -15.1200
            13  C1b C    23.8000  -14.4200
            14  O1a O    22.5400  -16.5200
            15  N1b N    24.9900  -15.1200
            16  C1c C    26.1800  -14.4200
            17  C1a C    27.4400  -15.1200
            18  C1a C    26.1800  -13.0200
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18    5   9 1
            19    7  10 1
///
ENTRY       D00514                      Drug
NAME        Dexmedetomidine (USAN/INN);
            Dexdor (TN);
            Precedex (TN)
FORMULA     C13H16N2
EXACT_MASS  200.1313
MOL_WEIGHT  200.2795
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01638  CYP2A6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
REMARK      Same as: C07450
            ATC code: N05CM18
            Chemical structure group: DG00926
            Product (DG00926): D01205<JP/US>
EFFICACY    Sedative-hypnotic, Tranquilizer, alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]; CYP1A2 [HSA:1544], CYP2E1 [HSA:1571], CYP2D6 [HSA:1565], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 113775-47-6
            PubChem: 7847580
            ChEBI: 4466
            PDB-CCD: CZX
            LigandBox: D00514
            NIKKAJI: J263.999H
ATOM        15
            1   C8y C    21.8688  -21.7213
            2   C1c C    23.0601  -20.9504
            3   C8y C    20.6775  -20.9504
            4   C8x C    21.8688  -23.0527
            5   C8y C    24.3214  -21.7213
            6   C1a C    23.0601  -19.5490
            7   C8y C    19.4162  -21.7213
            8   C1a C    20.6075  -19.5490
            9   C8x C    20.6775  -23.7534
            10  C8x C    24.3214  -23.1228
            11  N5x N    25.5828  -21.2307
            12  C8x C    19.4162  -23.1228
            13  C1a C    18.2249  -21.0205
            14  N4x N    25.6528  -23.4731
            15  C8x C    26.4236  -22.3519
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   11  15 2
            15    9  12 1
            16   14  15 1
///
ENTRY       D00515                      Drug
NAME        Nitroglycerin (JP18/USP);
            Glyceryl trinitrate;
            Minitran (TN);
            Nitro-bid (TN);
            Nitro-dur (TN);
            Nitromist (TN);
            Transderm-nitro (TN)
FORMULA     C3H5N3O9
EXACT_MASS  227.0026
MOL_WEIGHT  227.0865
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
             DG03231  Antihypertensive
REMARK      Same as: C07455
            Therapeutic category: 2149 2171
            ATC code: C01DA02 C05AE01
            Product: D00515<JP/US>
            Product (mixture): D05352<JP>
EFFICACY    Antihypertensive, Vasodilator (coronary)
  DISEASE   Coronary artery disease [DS:H01742]
            Angina pectoris [DS:H01632]
            Acute myocardial infarction [DS:H01730]
COMMENT     Name previously used: Glyceryl trinitrate
            Organic nitrate
            Nitric oxide donor
INTERACTION  
DBLINKS     CAS: 55-63-0
            PubChem: 7847581
            ChEBI: 28787
            PDB-CCD: TNG
            LigandBox: D00515
            NIKKAJI: J4.491A
ATOM        15
            1   C1c C    25.0868  -17.7109
            2   C1b C    25.0926  -16.3122
            3   C1b C    25.0751  -19.1097
            4   O2a O    23.6822  -17.7109
            5   O2a O    26.4914  -16.3122
            6   O2a O    26.4797  -19.1097
            7   N2b N    22.2834  -17.7051 #+
            8   N2b N    27.8900  -16.3122 #+
            9   N2b N    27.8783  -19.1097 #+
            10  O3a O    22.2776  -16.3063
            11  O3a O    20.8848  -17.6992 #-
            12  O3a O    27.8841  -14.9134
            13  O3a O    29.2946  -16.3122 #-
            14  O3a O    27.8724  -17.7109
            15  O3a O    29.2770  -19.1097 #-
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14    9  15 1
///
ENTRY       D00516                      Drug
NAME        Isosorbide dinitrate (JP18/USP/INN);
            Dilatrate-sr (TN);
            Isordil (TN)
FORMULA     C6H8N2O8
EXACT_MASS  236.0281
MOL_WEIGHT  236.1363
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
REMARK      Same as: C07456
            Therapeutic category: 2171
            ATC code: C01DA08 C05AE02
            Chemical structure group: DG01270
            Product (DG01270): D00516<JP/US> D00630<JP/US>
            Product (mixture): D10209<US>
EFFICACY    Vasodilator (coronary)
  DISEASE   Angina pectoris [DS:H01632]
COMMENT     Organic nitrate
            Osmotic diuretics
            Nitric oxide donor
INTERACTION  
DBLINKS     CAS: 87-33-2
            PubChem: 7847582
            ChEBI: 6061
            LigandBox: D00516
            NIKKAJI: J3.899G
ATOM        16
            1   C1y C    20.6734  -17.3108
            2   C1y C    20.6734  -15.9089
            3   C1y C    19.3401  -15.4757
            4   C1x C    18.5160  -16.6098
            5   O2x O    19.3401  -17.7440
            6   C1y C    22.0067  -17.7440
            7   C1x C    22.8307  -16.6098
            8   O2x O    22.0067  -15.4757
            9   O2a O    22.4361  -19.0654
            10  O2a O    18.9107  -14.1543
            11  N2b N    17.4407  -14.1543 #+
            12  O3a O    16.7319  -12.9265 #-
            13  O3a O    16.7441  -15.3605
            14  N2b N    23.8361  -19.0654 #+
            15  O3a O    24.5334  -20.2728 #-
            16  O3a O    24.5550  -17.7490
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    6   9 1 #Up
            11    3  10 1 #Down
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       D00517                      Drug
NAME        Amyl nitrite (JP18/USP);
            Aspiral (TN);
            Vaporole (TN)
FORMULA     C5H11NO2
EXACT_MASS  117.079
MOL_WEIGHT  117.1463
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
REMARK      Same as: C07457
            Therapeutic category: 2179 3929
            ATC code: V03AB22
            Product: D00517<JP>
EFFICACY    Antidote (cyanide), Vasodilator, Guanylate cyclase activator
  DISEASE   Angina pectoris [DS:H01632]
COMMENT     Antidote (cyanide poisoning)
TARGET      GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
INTERACTION  
DBLINKS     CAS: 110-46-3
            PubChem: 7847583
            ChEBI: 2691
            LigandBox: D00517
            NIKKAJI: J5.092J
ATOM        8
            1   C1b C    20.0224  -18.4495
            2   C1b C    21.2325  -17.7455
            3   C1c C    18.8120  -17.7455
            4   O2a O    22.4429  -18.4495
            5   C1a C    17.6018  -18.4495
            6   C1a C    18.8120  -16.3431
            7   N2b N    23.6531  -17.7455
            8   O3a O    24.8633  -18.4436
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 2
///
ENTRY       D00518                      Drug
NAME        Dichlorphenamide (USP);
            Diclofenamide (JAN/INN);
            Daranide (TN);
            Keveyis (TN)
FORMULA     C6H6Cl2N2O4S2
EXACT_MASS  303.9146
MOL_WEIGHT  305.1588
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07459
            ATC code: S01EC02
            Product: D00518<US>
EFFICACY    Antiglaucoma, Antiepileptic, Carbonic anhydrase inhibitor
  DISEASE   Hyperkalemic periodic paralysis [DS:H00215 H00745]
            Hypokalemic periodic paralysis [DS:H00215 H00746]
COMMENT     Sulfonamide derivative
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 120-97-8
            PubChem: 7847584
            ChEBI: 101085
            PDB-CCD: I7A
            LigandBox: D00518
            NIKKAJI: J8.589H
ATOM        16
            1   C8y C     8.9600  -15.7500
            2   C8x C     8.9600  -17.1500
            3   C8y C    10.1724  -17.8500
            4   C8y C    11.3849  -17.1500
            5   C8y C    11.3849  -15.7500
            6   C8x C    10.1724  -15.0500
            7   S4a S     7.7476  -15.0500
            8   S4a S    12.6160  -15.0390
            9   N1a N     6.5351  -14.3500
            10  O3c O     8.4630  -13.8335
            11  O3c O     7.0437  -16.2469
            12  N1a N    13.8284  -14.3390
            13  O3c O    11.9167  -13.8281
            14  O3c O    13.3168  -16.2526
            15  X   Cl   10.1724  -19.2498
            16  X   Cl   12.6160  -17.8610
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     7   9 1
            10    7  10 2
            11    7  11 2
            12    8  12 1
            13    8  13 2
            14    8  14 2
            15    3  15 1
            16    4  16 1
///
ENTRY       D00519                      Drug
NAME        Chlorothiazide (JAN/USP/INN);
            Diuril (TN)
FORMULA     C7H6ClN3O4S2
EXACT_MASS  294.9488
MOL_WEIGHT  295.7232
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07461
            ATC code: C03AA04
            Chemical structure group: DG00268
            Product (DG00268): D00519<US> D03471<US>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 58-94-6
            PubChem: 7847585
            ChEBI: 3640
            LigandBox: D00519
            NIKKAJI: J2.807J
ATOM        17
            1   C8y C    19.8889  -15.0612
            2   C8y C    19.8946  -16.4185
            3   C8x C    21.0648  -14.3768
            4   S2x S    18.7070  -14.3943
            5   C8x C    21.0705  -17.0914
            6   N5x N    18.7304  -17.1088
            7   C8y C    22.2407  -15.0495
            8   N4x N    17.5371  -15.0846
            9   O3c O    17.3849  -13.5811
            10  O3c O    19.9298  -13.5577
            11  C8y C    22.2465  -16.4068
            12  C8x C    17.5488  -16.4419
            13  S4a S    23.4166  -14.3651
            14  X   Cl   23.4283  -17.0797
            15  N1a N    24.6568  -13.5168
            16  O3c O    24.5457  -15.3714
            17  O3c O    22.3284  -13.3295
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1
///
ENTRY       D00520                      Drug
NAME        Dimenhydrinate (JP18/USP/INN);
            Dramamine (TN)
FORMULA     C17H21NO. C7H7ClN4O2
EXACT_MASS  469.1881
MOL_WEIGHT  469.9638
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Respiratory system agent
             DG01616  Xanthine derivative
REMARK      Therapeutic category: 1331
            ATC code: R06AA11
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
EFFICACY    Anti-emetic, Antivertigo, H1 receptor antagonist
COMMENT     Prevention and treatment of nausea, vomiting, or vertigo of motion sickness
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 523-87-5
            PubChem: 7847586
            ChEBI: 4604
            LigandBox: D00520
            NIKKAJI: J252.867C
ATOM        33
            1   C8y C    24.0335  -15.5458
            2   C8y C    24.0335  -16.9748
            3   C8y C    25.2341  -14.8371
            4   N4x N    22.7217  -15.1124
            5   N4y N    25.2341  -17.6599
            6   N5x N    22.7217  -17.4080
            7   N4y N    26.4579  -15.5750
            8   O5x O    25.2341  -13.4551
            9   C8y C    21.9077  -16.2720
            10  C8y C    26.4579  -16.9220
            11  C1a C    25.2341  -19.0946
            12  C1a C    27.7111  -14.8957
            13  X   Cl   20.5022  -16.2778
            14  O5x O    27.7111  -17.6248
            15  C1c C    13.1842  -16.5304
            16  C8y C    11.9719  -17.2389
            17  C8y C    14.4022  -17.2389
            18  O2a O    13.1900  -15.1308
            19  C8x C    11.9719  -18.6326
            20  C8x C    10.7597  -16.5304
            21  C8x C    14.3965  -18.6326
            22  C8x C    15.6088  -16.5304
            23  C1b C    14.4022  -14.4280
            24  C8x C    10.7597  -19.3296
            25  C8x C     9.5475  -17.2389
            26  C8x C    15.6088  -19.3296
            27  C8x C    16.8209  -17.2389
            28  C8x C     9.5475  -18.6326
            29  C8x C    16.8150  -18.6326
            30  C1b C    15.6064  -15.1220
            31  N1c N    16.7880  -14.4384
            32  C1a C    17.9856  -15.1287
            33  C1a C    16.7870  -13.0368
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14    6   9 2
            15    7  10 1
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   16  20 2
            21   17  21 2
            22   17  22 1
            23   18  23 1
            24   19  24 2
            25   20  25 1
            26   21  26 1
            27   22  27 2
            28   24  28 1
            29   26  29 2
            30   25  28 2
            31   27  29 1
            32   23  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1
///
ENTRY       D00521                      Drug
NAME        Terfenadine (JAN/USAN/INN);
            Seldane (TN)
FORMULA     C32H41NO2
EXACT_MASS  471.3137
MOL_WEIGHT  471.6734
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C07463
            ATC code: R06AX12
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
            KCNH2 [HSA:3757] [KO:K04905]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 50679-08-8
            PubChem: 7847587
            ChEBI: 9453
            LigandBox: D00521
            NIKKAJI: J9.749G
ATOM        35
            1   C8x C     8.2600  -16.8700
            2   C8x C     8.2600  -18.2700
            3   C8x C     9.4724  -18.9700
            4   C8x C    10.6849  -18.2700
            5   C8y C    10.6849  -16.8700
            6   C8x C     9.4724  -16.1700
            7   C8x C    13.1097  -18.2700
            8   C8y C    13.1097  -16.8700
            9   C1d C    11.8973  -16.1700
            10  C8x C    14.3222  -18.9700
            11  C8x C    15.5346  -18.2700
            12  C8x C    15.5346  -16.8700
            13  C8x C    14.3222  -16.1700
            14  C1y C    11.8973  -14.7700
            15  C1x C    13.1118  -14.0688
            16  C1x C    13.1118  -12.6688
            17  N1y N    11.8993  -11.9688
            18  C1x C    10.6849  -12.6700
            19  C1x C    10.6849  -14.0700
            20  O1a O    10.6849  -15.4700
            21  C1b C    11.8993  -10.5700
            22  C1b C    13.1123   -9.8697
            23  C1b C    14.3080  -10.5602
            24  C1c C    15.4952   -9.8749
            25  C8y C    16.6865  -10.5629
            26  O1a O    15.4954   -8.4702
            27  C8x C    16.6865  -11.9697
            28  C8x C    17.8989  -12.6698
            29  C8y C    19.1113  -11.9698
            30  C8x C    19.1114  -10.5630
            31  C8x C    17.8990   -9.8629
            32  C1d C    20.3228  -12.6693
            33  C1a C    21.5352  -13.3693
            34  C1a C    19.6170  -13.8921
            35  C1a C    21.0166  -11.4673
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       D00522                      Drug
NAME        Candesartan (USAN/INN)
FORMULA     C24H20N6O3
EXACT_MASS  440.1597
MOL_WEIGHT  440.454
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C07468
            ATC code: C09CA06
            Chemical structure group: DG00350
            Product (DG00350): D00626<JP/US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 139481-59-7
            PubChem: 7847588
            ChEBI: 3347
            LigandBox: D00522
            NIKKAJI: J540.291C
ATOM        33
            1   C8y C    22.0850  -15.5109
            2   N4y N    21.6416  -14.1867
            3   C8y C    23.4790  -15.5166
            4   C8y C    21.3850  -16.7182
            5   C8y C    22.7790  -13.3526
            6   C1b C    20.4167  -13.4984
            7   N5x N    23.9165  -14.1867
            8   C8x C    24.1731  -16.7241
            9   C8x C    22.0790  -17.9257
            10  C6a C    20.6733  -17.9199
            11  O2a O    22.7790  -11.9526
            12  C8y C    19.2150  -14.2217
            13  C8x C    23.4731  -17.9316
            14  O6a O    19.2733  -17.9082
            15  O6a O    21.3557  -19.1331
            16  C1b C    23.9922  -11.2526
            17  C8x C    17.9842  -13.5392
            18  C8x C    19.2441  -15.5984
            19  C1a C    23.9922   -9.8526
            20  C8x C    16.7826  -14.2625
            21  C8x C    18.0309  -16.3450
            22  C8y C    16.8176  -15.6625
            23  C8y C    15.6102  -16.3799
            24  C8y C    14.3794  -15.7032
            25  C8x C    15.6335  -17.7798
            26  C8y C    14.3560  -14.2975
            27  C8x C    13.1836  -16.4208
            28  C8x C    14.4318  -18.5032
            29  N4x N    13.2243  -13.4925
            30  N5x N    15.4877  -13.4517
            31  C8x C    13.2127  -17.8265
            32  N5x N    13.6327  -12.1509
            33  N5x N    15.0326  -12.1277
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   29  32 1
            32   30  33 1
            33    5   7 2
            34    9  13 1
            35   21  22 2
            36   28  31 2
            37   32  33 2
///
ENTRY       D00523                      Drug
NAME        Irbesartan (JP18/USP/INN);
            Avapro (TN)
FORMULA     C25H28N6O
EXACT_MASS  428.2325
MOL_WEIGHT  428.5294
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C07469
            Therapeutic category: 2149
            ATC code: C09CA04
            Product: D00523<JP/US>
            Product (mixture): D10243<JP> D10249<US> D10480<JP>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
            Nephropathy in type 2 diabetic [DS:H01456]
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 138402-11-6
            PubChem: 7847589
            ChEBI: 5959
            LigandBox: D00523
            NIKKAJI: J549.417F
ATOM        32
            1   C8x C     5.1800  -12.9500
            2   C8x C     5.1800  -14.3500
            3   C8x C     6.3924  -15.0500
            4   C8x C     7.6049  -14.3500
            5   C8y C     7.6049  -12.9500
            6   C8y C     6.3924  -12.2500
            7   C8y C     8.8360  -12.2390
            8   C8x C    10.0412  -12.9347
            9   C8x C    11.2535  -12.2346
            10  C8y C    11.2535  -10.8346
            11  C8x C    10.0483  -10.1389
            12  C8x C     8.8359  -10.8390
            13  C8y C     6.3924  -10.8502
            14  N5x N     7.5103  -10.0378
            15  N5x N     7.0831   -8.7236
            16  N5x N     5.7012   -8.7237
            17  N4x N     5.2743  -10.0381
            18  C1b C    12.4714  -10.1312
            19  N1y N    13.6834  -10.8307
            20  C5x C    13.6834  -12.2307
            21  C1z C    15.0148  -12.6634
            22  N2x N    15.8378  -11.5307
            23  C2y C    15.0148  -10.3981
            24  O5x O    12.5198  -13.0762
            25  C1b C    15.0148   -8.9981
            26  C1b C    16.1875   -8.3215
            27  C1b C    17.3902   -9.0164
            28  C1x C    14.1834  -13.7856
            29  C1x C    14.9992  -14.9234
            30  C1x C    16.3334  -14.4992
            31  C1x C    16.3422  -13.0992
            32  C1a C    18.5743   -8.3332
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   20  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   21  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   21  31 1
            36   27  32 1
///
ENTRY       D00524                      Drug
NAME        Carbachol (JAN/USP/INN);
            Miostat (TN)
FORMULA     C6H15N2O2. Cl
EXACT_MASS  182.0822
MOL_WEIGHT  182.6485
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: N07AB01 S01EB02
            Product: D00524<US>
EFFICACY    Antihypertensive (intraocular), Muscarinic acetylcholine receptor agonist
COMMENT     Choline ester
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 51-83-2
            PubChem: 7847590
            ChEBI: 3385
            LigandBox: D00524
            NIKKAJI: J138.909B
ATOM        11
            1   N1d N    14.9107  -14.5542 #+
            2   C1b C    16.0946  -15.2424
            3   C1a C    14.1759  -15.8896
            4   C1a C    14.2283  -13.2187
            5   C1a C    13.5461  -14.5542
            6   C1b C    17.2784  -14.5542
            7   O7a O    18.4623  -15.2424
            8   C7a C    19.6462  -14.5542
            9   N1a N    20.8300  -15.2424
            10  O6a O    19.6462  -13.1896
            11  X   Cl   23.6701  -14.7117 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D00525                      Drug
NAME        Pilocarpine (JAN/USP);
            Ocusert pilo-20 (TN)
FORMULA     C11H16N2O2
EXACT_MASS  208.1212
MOL_WEIGHT  208.2569
SOURCE      Pilocarpus [TAX:77016]
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
REMARK      Same as: C07474
            ATC code: N07AX01 S01EB01
            Chemical structure group: DG00992
            Product (DG00992): D02200<JP/US>
EFFICACY    Antiglaucoma, Muscarinic acetylcholine receptor agonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 92-13-7
            PubChem: 7847591
            ChEBI: 8207
            PDB-CCD: 9PL
            LigandBox: D00525
            NIKKAJI: J9.328I
ATOM        15
            1   C1y C    24.1199  -19.7000
            2   C1y C    22.7112  -19.7000
            3   C1b C    25.3415  -20.3431
            4   C1x C    24.5641  -18.3555
            5   C7x C    22.2729  -18.3555
            6   C1b C    21.8810  -20.8399
            7   C8y C    26.4112  -19.7058
            8   O7x O    23.4185  -17.5255
            9   O6a O    20.9284  -17.9171
            10  C1a C    20.4782  -20.8338
            11  N4y N    27.8257  -19.7058
            12  C8x C    25.9670  -18.3614
            13  C8x C    28.2584  -18.3614
            14  C1a C    28.6499  -20.8456
            15  N5x N    27.1186  -17.5313
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2
///
ENTRY       D00526                      Drug
NAME        Cromolyn sodium (USP);
            Sodium cromoglicate (JP18);
            Gastrocrom (TN);
            Intal (TN)
FORMULA     C23H14O11. 2Na
EXACT_MASS  512.0332
MOL_WEIGHT  512.3302
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      Therapeutic category: 1319 1329 2259 4490
            ATC code: A07EB01 D11AH03 R01AC01 R03BC01 S01GX01
            Chemical structure group: DG00098
            Product (DG00098): D00526<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, Chemical mediator release inhibitor
COMMENT     Inhibition of Clc chloride channel
DBLINKS     CAS: 15826-37-6
            PubChem: 7847592
            ChEBI: 128458
            LigandBox: D00526
            NIKKAJI: J9.015H
ATOM        36
            1   Z   Na    4.4450   -7.9452 #+
            2   Z   Na   24.9023   -8.0156 #+
            3   C8x C     8.9600   -6.5800
            4   C8y C     8.9600   -7.9800
            5   O2x O    10.1724   -8.6800
            6   C8y C    11.3849   -7.9800
            7   C8y C    11.3849   -6.5800
            8   C8y C    10.1724   -5.8800
            9   C8x C    12.5973   -8.6800
            10  C8x C    13.8097   -7.9800
            11  C8x C    13.8097   -6.5800
            12  C8y C    12.5973   -5.8800
            13  O1a O    15.0222   -5.8800
            14  C1c C    15.0222   -4.4800
            15  C1b C    13.8097   -3.7800
            16  O2a O    12.5973   -4.4800
            17  C8x C    16.2346   -6.5800
            18  C8y C    17.4470   -5.8800
            19  O2a O    17.4470   -4.4800
            20  C1b C    16.2346   -3.7800
            21  C8x C    16.2346   -7.9800
            22  C8x C    17.4470   -8.6800
            23  C8y C    18.6595   -7.9800
            24  C8y C    18.6595   -6.5800
            25  O2x O    19.8719   -8.6800
            26  C8y C    21.0844   -7.9800
            27  C8x C    21.0844   -6.5800
            28  C8y C    19.8719   -5.8800
            29  C6a C    22.2968   -8.6800
            30  O6a O    23.5092   -7.9800 #-
            31  O6a O     6.5351   -7.9800 #-
            32  C6a C     7.7476   -8.6800
            33  O6a O     7.7476  -10.0798
            34  O5x O    10.1724   -4.4802
            35  O5x O    19.8719   -4.4800
            36  O6a O    22.2968  -10.0796
BOND        37
            1     3   4 2
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     6   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11    7  12 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   12  16 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   14  20 1
            20   17  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   18  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   24  28 1
            30   26  29 1
            31   29  30 1
            32   31  32 1
            33    4  32 1
            34   32  33 2
            35    8  34 2
            36   28  35 2
            37   29  36 2
///
ENTRY       D00527                      Drug
NAME        Nedocromil sodium (USAN);
            Alocril (TN);
            Tilade (TN)
FORMULA     C19H15NO7. 2Na
EXACT_MASS  415.0644
MOL_WEIGHT  415.3044
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      ATC code: R01AC07 R03BC03 S01GX04
            Chemical structure group: DG01038
            Product (DG01038): D00527<US>
EFFICACY    Antiallergic
COMMENT     Cromoglicic acid derivative
DBLINKS     CAS: 69049-74-7
            PubChem: 7847593
            ChEBI: 7493
            LigandBox: D00527
            NIKKAJI: J357.902F
ATOM        29
            1   C8y C    26.1027  -17.3423
            2   C8y C    24.8910  -18.0473
            3   C8y C    26.1143  -15.9441
            4   N4y N    27.3086  -18.0590
            5   C8y C    23.6851  -17.3366
            6   C1b C    24.8910  -19.4453
            7   C8x C    24.9084  -15.2450
            8   C8y C    27.3319  -15.2626
            9   C8y C    28.5262  -17.3656
            10  C1b C    27.2969  -19.4570
            11  C8y C    23.6908  -15.9384
            12  O2x O    22.4792  -18.0414
            13  C1b C    23.6734  -20.1444
            14  C8x C    28.5378  -15.9675
            15  O5x O    27.2795  -13.8644
            16  C6a C    29.7262  -18.0821
            17  C1a C    28.5028  -20.1677
            18  C8y C    22.4792  -15.2393
            19  C8y C    21.2616  -17.3366
            20  C1a C    22.4616  -19.4396
            21  O6a O    29.7847  -19.4803
            22  O6a O    30.9497  -17.3889 #-
            23  C8x C    21.2616  -15.9384
            24  O5x O    22.4792  -13.8411
            25  C6a C    20.0557  -18.0414
            26  O6a O    20.0557  -19.4453
            27  O6a O    18.8381  -17.3366 #-
            28  Z   Na   18.1799  -15.0704 #+
            29  Z   Na   31.9924  -15.1403 #+
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 2
            21   16  22 1
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   25  26 2
            26   25  27 1
            27    7  11 2
            28    9  14 2
            29   19  23 2
///
ENTRY       D00528                      Drug
NAME        Caffeine (USP);
            Anhydrous caffeine (JP18);
            Anhydrous caffeine (TN);
            Respia (TN)
FORMULA     C8H10N4O2
EXACT_MASS  194.0804
MOL_WEIGHT  194.1906
SOURCE      Coffea arabica [TAX:13443]
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01612  Xanthine-type central nervous system stimulant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07481
            Therapeutic category: 2115
            ATC code: D11AX26 N06BC01
            Chemical structure group: DG00974
            Product (DG00974): D00528<JP> D01453<JP> D07603<US>
            Product (mixture): D02409<JP> D03976<JP> D04044<JP> D04046<JP> D07585<JP> D07600<US> D07611<JP> D11849<US> D11850<US> D11851<US> D11859<US> D11860<US> D12295<US>
EFFICACY    Stimulant (central), Adenosine receptor antagonist, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2A [HSA:135] [KO:K04266]
            PDE [HSA:5153 5138 5139 5140 5141 5142 5143 5144 8654] [KO:K13755 K18283 K19021 K13296 K13293 K13762]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 58-08-2
            PubChem: 7847594
            ChEBI: 27732
            PDB-CCD: CFF
            LigandBox: D00528
            NIKKAJI: J2.330B
ATOM        14
            1   C8y C    26.6863  -18.2225
            2   C8y C    26.6863  -19.6480
            3   C8y C    27.8899  -17.5154
            4   N4y N    25.3833  -17.7901
            5   N4y N    27.8899  -20.3317
            6   N5x N    25.3833  -20.0805
            7   N4y N    29.1110  -18.2517
            8   O5x O    27.8899  -16.1365
            9   C8x C    24.5654  -18.9469
            10  C1a C    24.9509  -16.4637
            11  C8y C    29.1110  -19.5955
            12  C1a C    27.8899  -21.7632
            13  C1a C    30.3322  -17.5681
            14  O5x O    30.3613  -20.2967
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14    6   9 2
            15    7  11 1
///
ENTRY       D00529                      Drug
NAME        Montelukast sodium (JP18/USP);
            Singulair (TN)
FORMULA     C35H35ClNO3S. Na
EXACT_MASS  607.1924
MOL_WEIGHT  608.1651
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4490
            ATC code: R03DC03
            Chemical structure group: DG01066
            Product (DG01066): D00529<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, Leukotriene receptor antagonist
  DISEASE   Asthma [DS:H00079]
            Allergic rhinitis [DS:H01360]
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 151767-02-1
            PubChem: 7847595
            ChEBI: 6993
            LigandBox: D00529
            NIKKAJI: J647.557D
ATOM        42
            1   C1z C    36.9691  -14.8166
            2   C1x C    36.2578  -13.6037
            3   C1x C    35.5580  -14.8283
            4   C1b C    36.9691  -16.2103
            5   C1b C    38.1704  -14.1168
            6   S2a S    35.7562  -16.9160
            7   C1c C    35.7621  -18.3156
            8   C8y C    34.5549  -19.0211
            9   C1b C    36.9750  -19.0094
            10  C8x C    33.3419  -18.3214
            11  C8x C    34.5549  -20.4208
            12  C1b C    38.1762  -18.3097
            13  C8y C    32.1290  -19.0270
            14  C8x C    33.3419  -21.1263
            15  C8y C    39.3893  -19.0037
            16  C2b C    30.9160  -18.3330
            17  C8x C    32.1290  -20.4265
            18  C8y C    39.3951  -20.3974
            19  C8x C    40.5964  -18.3039
            20  C2b C    29.7030  -19.0270
            21  C8x C    40.6081  -21.0972
            22  C1d C    38.1821  -21.1029
            23  C8x C    41.8093  -18.9920
            24  C8y C    28.5017  -18.3330
            25  C8x C    41.8152  -20.3917
            26  C1a C    36.9691  -21.7911
            27  N5x N    27.2831  -19.0270
            28  C8x C    28.5076  -16.9335
            29  C8y C    26.1399  -18.3273
            30  C8x C    27.2947  -16.2220
            31  C8y C    26.0759  -16.9218
            32  C8x C    24.8687  -19.0211
            33  C8x C    24.8687  -16.2162
            34  C8y C    23.6500  -18.3273
            35  C8x C    23.6500  -16.9218
            36  X   Cl   22.4311  -19.0211
            37  C6a C    39.3798  -14.8090
            38  O6a O    40.5980  -14.0993 #-
            39  O6a O    39.3846  -16.2398
            40  C1a C    38.8570  -22.2784
            41  O1a O    37.4629  -19.8502
            42  Z   Na   42.0700  -14.1400 #+
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     7   6 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   24  27 2
            27   24  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35   34  36 1
            36    2   3 1
            37   14  17 1
            38   23  25 1
            39   30  31 1
            40   34  35 1
            41    5  37 1
            42   37  38 1
            43   37  39 2
            44   22  40 1
            45   22  41 1
///
ENTRY       D00530                      Drug
NAME        Zaleplon (JAN/USP/INN);
            Sonata (TN)
FORMULA     C17H15N5O
EXACT_MASS  305.1277
MOL_WEIGHT  305.3339
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02953  AOX1 substrate
REMARK      Same as: C07484
            ATC code: N05CF03
            Product: D00530<US>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     Non-benzodiazepines
TARGET      GABRA1 [HSA:2554] [KO:K05175]
METABOLISM  Enzyme: AOX1 [HSA:316], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 151319-34-5
            PubChem: 7847596
            ChEBI: 10102
            LigandBox: D00530
            NIKKAJI: J575.185C
ATOM        23
            1   N4y N    21.5593  -17.9656
            2   C8y C    20.3721  -17.2521
            3   C8y C    21.5593  -19.3283
            4   N5x N    22.8927  -17.5036
            5   C8y C    20.3721  -15.8719
            6   C8x C    19.1615  -17.9656
            7   C8y C    22.8927  -19.7726
            8   N5x N    20.3721  -20.0476
            9   C8x C    23.6998  -18.6499
            10  C8x C    21.5593  -15.1643
            11  C8x C    19.1615  -15.1643
            12  C8x C    19.1615  -19.3283
            13  C3b C    23.3721  -21.1002
            14  C8y C    21.5593  -13.7314
            15  C8x C    19.1322  -13.7899
            16  N1c N    22.7816  -13.0238
            17  C8x C    20.3721  -13.0764
            18  C5a C    22.7465  -11.6554
            19  C1b C    23.9863  -13.6905
            20  C1a C    23.9337  -10.9302
            21  O5a O    21.5183  -10.9829
            22  C1a C    25.1734  -12.9653
            23  N3a N    23.8700  -22.4000
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   11  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22    7   9 1
            23    8  12 2
            24   15  17 2
            25   13  23 3
///
ENTRY       D00531                      Drug
NAME        Nitrazepam (JP18/USAN/INN);
            Benzalin (TN);
            Nitrazepam (TN)
FORMULA     C15H11N3O3
EXACT_MASS  281.08
MOL_WEIGHT  281.2661
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
              DG02036  Benzodiazepine derivative, antiepileptic
REMARK      Same as: C07487
            Therapeutic category: 1124 1139
            ATC code: N05CD02
            Product: D00531<JP>
EFFICACY    Anticonvulsant, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 146-22-5
            PubChem: 7847597
            ChEBI: 7581
            LigandBox: D00531
            NIKKAJI: J2.956D
ATOM        21
            1   C2y C    12.1312   -8.7786
            2   C8y C    11.2876   -7.6671
            3   C8y C    11.6234   -6.3079
            4   N1x N    12.8866   -5.7287
            5   N2x N    13.5395   -8.7339
            6   C5x C    14.1424   -6.3521
            7   C1x C    14.4294   -7.7233
            8   C8x C    10.6145   -5.3378
            9   C8x C     9.2701   -5.7265
            10  C8y C     8.9343   -7.0857
            11  C8x C     9.9432   -8.0556
            12  O5x O    15.1884   -5.4161
            13  N2b N     7.5671   -7.4808 #+
            14  C8y C    11.4955  -10.0306
            15  C8x C    10.0915  -10.0306
            16  C8x C     9.3902  -11.2452
            17  C8x C    10.0915  -12.4597
            18  C8x C    11.4955  -12.4597
            19  C8x C    12.1968  -11.2452
            20  O3a O     7.5671   -8.8833
            21  O3a O     6.4666   -6.6538 #-
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   13  20 2
            23   13  21 1
///
ENTRY       D00532                      Drug
NAME        Glutethimide (JAN/INN);
            Doriden (TN)
FORMULA     C13H15NO2
EXACT_MASS  217.1103
MOL_WEIGHT  217.2637
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
REMARK      Same as: C07489
            ATC code: N05CE01
EFFICACY    Sedative-hypnotic
COMMENT     Piperidinedione derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 77-21-4
            PubChem: 7847598
            ChEBI: 5439
            LigandBox: D00532
            NIKKAJI: J1.475C
ATOM        16
            1   C1z C    20.2059  -20.5512
            2   C8y C    21.4101  -19.8440
            3   C5x C    18.9667  -19.8672
            4   C1x C    20.2059  -21.9541
            5   C1b C    21.4042  -21.2467
            6   C8x C    22.6200  -20.5278
            7   C8x C    21.3925  -18.4411
            8   N1x N    17.7624  -20.5512
            9   O5x O    18.9667  -18.4528
            10  C1x C    18.9667  -22.6556
            11  C1a C    22.8071  -21.2467
            12  C8x C    23.8242  -19.8206
            13  C8x C    22.5968  -17.7337
            14  C5x C    17.7624  -21.9541
            15  C8x C    23.8125  -18.4234
            16  O5x O    16.5524  -22.6497
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   14  16 2
            16   10  14 1
            17   13  15 1
///
ENTRY       D00533                      Drug
NAME        Oxcarbazepine (JAN/USP/INN);
            Oxtellar (TN);
            Trileptal (TN)
FORMULA     C15H12N2O2
EXACT_MASS  252.0899
MOL_WEIGHT  252.268
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02034  Carboxamide antiepileptic
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Same as: C07492
            ATC code: N03AF02
            Product: D00533<US>
EFFICACY    Anticonvulsant, Antiepileptic
COMMENT     Carboxamide derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
            CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 28721-07-5
            PubChem: 7847599
            ChEBI: 7824
            LigandBox: D00533
            NIKKAJI: J21.258J
ATOM        19
            1   C5x C    18.8052  -13.4873
            2   C8y C    17.9608  -12.3747
            3   C8y C    18.2969  -11.0142
            4   N1y N    19.5614  -10.4345
            5   C1x C    20.2148  -13.5126
            6   C8y C    20.8183  -11.0585
            7   C8y C    21.1056  -12.4310
            8   C8x C    17.2870  -10.0431
            9   C8x C    15.9414  -10.4323
            10  C8x C    15.6053  -11.7928
            11  C8x C    16.6151  -12.7636
            12  C8x C    22.4404  -12.8693
            13  C8x C    23.4875  -11.9323
            14  C8x C    23.2004  -10.5598
            15  C8x C    21.8653  -10.1215
            16  C5a C    19.5131   -9.0558
            17  N1a N    20.7404   -8.3728
            18  O5x O    18.0836  -14.6869
            19  O5a O    18.2961   -8.3686
BOND        21
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20    1  18 2
            21   16  19 2
///
ENTRY       D00534                      Drug
NAME        Malathion (USP);
            Ovide (TN)
FORMULA     C10H19O6PS2
EXACT_MASS  330.0361
MOL_WEIGHT  330.358
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Same as: C07497
            ATC code: P03AX03
            Product: D00534<US>
EFFICACY    Pediculicide, Cholinesterase inhibitor
  DISEASE   Head lice [DS:H01054]
COMMENT     Irreversible cholinesterase inhibitor
            Organophosphorous, Phosphorodithioate
TARGET      cholinesterase (BChE) [KO:K01050]
INTERACTION  
DBLINKS     CAS: 121-75-5
            PubChem: 7847600
            ChEBI: 6651
            LigandBox: D00534
            NIKKAJI: J381F
ATOM        19
            1   C1c C    26.3079  -17.5308
            2   S2a S    26.3079  -18.8700
            3   C1b C    25.1492  -16.8612
            4   C7a C    27.4666  -16.8612
            5   P1a P    26.3489  -20.3081
            6   C7a C    23.9905  -17.5308
            7   O7a O    28.6255  -17.5308
            8   O6a O    27.4666  -15.5161
            9   O2b O    27.6997  -20.3081
            10  O2b O    26.3489  -21.8628
            11  S0  S    24.6545  -20.3081
            12  O7a O    22.8318  -16.8612
            13  O6a O    23.9905  -18.8700
            14  C1b C    29.7899  -16.8612
            15  C1a C    28.7129  -19.1553
            16  C1a C    27.6940  -22.6315
            17  C1b C    21.6673  -17.5308
            18  C1a C    30.9486  -17.5308
            19  C1a C    20.5086  -16.8612
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   17  19 1
///
ENTRY       D00535                      Drug
NAME        Vigabatrin (JAN/USP/INN);
            Sabril (TN)
FORMULA     C6H11NO2
EXACT_MASS  129.079
MOL_WEIGHT  129.157
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      Same as: C07500
            Therapeutic category: 1139
            ATC code: N03AG04
            Product: D00535<JP/US>
EFFICACY    Anticonvulsant, Antiepileptic
  DISEASE   Infantile spasms [DS:H01460]
COMMENT     Fatty acid derivative
TARGET      ABAT [HSA:18] [KO:K13524]
INTERACTION  
DBLINKS     CAS: 60643-86-9
            PubChem: 7847601
            ChEBI: 63638
            LigandBox: D00535
            NIKKAJI: J82.341D
ATOM        9
            1   C1c C    17.4113  -16.5555
            2   C1b C    18.6260  -15.8548
            3   N1a N    16.1967  -15.8607
            4   C2b C    17.4172  -17.9570
            5   C1b C    19.8406  -16.5438
            6   C6a C    21.0553  -15.8490
            7   O6a O    22.2641  -16.5381
            8   O6a O    21.0494  -14.4416
            9   C2a C    16.2033  -18.6648
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 2
///
ENTRY       D00536                      Drug
NAME        Felbamate (USPINN);
            Felbatol (TN)
FORMULA     C11H14N2O4
EXACT_MASS  238.0954
MOL_WEIGHT  238.2399
REMARK      Same as: C07501
            ATC code: N03AX10
            Product: D00536<US>
EFFICACY    Antiepileptic
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906 116443 116444] [KO:K05208 K05209 K05210 K05211 K05212 K05213 K05214]
INTERACTION  
DBLINKS     CAS: 25451-15-4
            PubChem: 7847602
            ChEBI: 4995
            LigandBox: D00536
            NIKKAJI: J50.906J
ATOM        17
            1   C1c C    22.8142  -18.8475
            2   C8y C    22.8258  -17.4532
            3   C1b C    21.6008  -19.5416
            4   C1b C    24.0275  -19.5476
            5   C8x C    21.6125  -16.7475
            6   C8x C    24.0392  -16.7532
            7   O7a O    20.3933  -18.8416
            8   O7a O    25.2408  -18.8533
            9   C8x C    21.6125  -15.3417
            10  C8x C    24.0450  -15.3474
            11  C7a C    19.1800  -19.5300
            12  C7a C    26.4543  -19.5533
            13  C8x C    22.8317  -14.6474
            14  N1a N    17.9724  -18.8359
            15  O6a O    19.1741  -20.9359
            16  N1a N    27.6618  -18.8592
            17  O6a O    26.4543  -20.9593
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   10  13 1
///
ENTRY       D00537                      Drug
NAME        Topiramate (JAN/USP/INN);
            Topamax (TN);
            Trokendi xr (TN)
FORMULA     C12H21NO8S
EXACT_MASS  339.0988
MOL_WEIGHT  339.362
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01569  AMPA receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07502
            Therapeutic category: 1139
            ATC code: N03AX11
            Product: D00537<JP/US>
            Product (mixture): D11710<US>
EFFICACY    Anticonvulsant, Antiepileptic, Antimigraine, AMPA receptor antagonist
  DISEASE   Lennox-Gastaut syndrome [DS:H01813]
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
            GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
            CA2 [HSA:760] [KO:K18245]
            CA4 [HSA:762] [KO:K18246]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 97240-79-4
            PubChem: 7847603
            ChEBI: 63631
            PDB-CCD: TOR
            LigandBox: D00537
            NIKKAJI: J345.989F
ATOM        22
            1   C1z C    25.3046  -17.3949
            2   C1y C    24.0984  -18.0942
            3   O2x O    26.3475  -18.3213
            4   O2x O    25.3046  -15.9906
            5   C1y C    22.8865  -17.3949
            6   O2x O    24.3957  -19.4576
            7   C1z C    25.9282  -19.6733
            8   C1x C    24.0925  -15.2856
            9   C1y C    22.8806  -15.9906
            10  O2x O    21.5521  -17.8260
            11  O2x O    21.5462  -15.5595
            12  C1z C    20.7247  -16.6957
            13  C1a C    19.7225  -15.6876
            14  C1a C    19.7225  -17.6803
            15  C1b C    26.6914  -17.3949
            16  O2a O    27.3906  -16.1829
            17  S4a S    28.7831  -16.1829
            18  O3c O    28.7774  -17.5813
            19  C1a C    25.5659  -21.0256
            20  C1a C    27.3282  -19.6733
            21  O3c O    30.1831  -16.1829
            22  N1a N    28.7831  -14.7829
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    6   7 1
            15    8   9 1
            16   11  12 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20    1  15 1 #Down
            21    7  19 1
            22    7  20 1
            23   17  21 2
            24   17  22 1
///
ENTRY       D00538                      Drug
NAME        Zonisamide (JP18/USP/INN);
            Excegran (TN)
FORMULA     C8H8N2O3S
EXACT_MASS  212.0256
MOL_WEIGHT  212.2257
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C07504
            Therapeutic category: 1139 1169
            ATC code: N03AX15
            Product: D00538<JP/US>
EFFICACY    Anticonvulsant, Antiepileptic
COMMENT     Benzisoxazole derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 68291-97-4
            PubChem: 7847604
            ChEBI: 10127
            PDB-CCD: ZON
            LigandBox: D00538
            NIKKAJI: J20.559A
ATOM        14
            1   C8y C    23.2246  -18.0420
            2   C8y C    24.5519  -17.6112
            3   C8y C    23.2246  -19.4447
            4   C8x C    22.0139  -17.3435
            5   N5x N    25.3783  -18.7462
            6   O2x O    24.5576  -19.8813
            7   C8x C    22.0139  -20.1433
            8   C8x C    20.7973  -18.0420
            9   C8x C    20.7973  -19.4447
            10  C1b C    24.5519  -16.2112
            11  S4a S    25.7651  -15.5107
            12  O3c O    26.9775  -14.8107
            13  N1a N    25.0763  -14.3183
            14  O3c O    26.4767  -16.7426
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     5   6 1
            10    8   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   11  14 2
///
ENTRY       D00539                      Drug
NAME        Ethosuximide (JP18/USP/INN);
            Zarontin (TN)
FORMULA     C7H11NO2
EXACT_MASS  141.079
MOL_WEIGHT  141.1677
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02033  Succinimide antiepileptic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07505
            Therapeutic category: 1139
            ATC code: N03AD01
            Product: D00539<JP/US>
EFFICACY    Antiepileptic
COMMENT     Succinimide derivative
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 77-67-8
            PubChem: 7847605
            ChEBI: 4887
            LigandBox: D00539
            NIKKAJI: J1.477J
ATOM        10
            1   C1z C    30.2572  -15.7833
            2   C5x C    31.0718  -14.6371
            3   C1x C    28.9189  -15.3703
            4   C1b C    31.5607  -16.2779
            5   C1a C    29.4311  -16.9121
            6   N1x N    30.2341  -13.5199
            7   O5x O    32.4683  -14.6255
            8   C5x C    28.9016  -13.9681
            9   C1a C    31.5774  -17.6569
            10  O5x O    27.7611  -13.1534
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 2
            10    6   8 1
///
ENTRY       D00540                      Drug
NAME        Glycopyrrolate (USP);
            Glycopyrronium bromide (JAN/INN);
            Cuvposa (TN);
            Robinul (TN);
            Seebri breezhaler (TN)
FORMULA     C19H28NO3. Br
EXACT_MASS  397.1253
MOL_WEIGHT  398.3345
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 2259
            ATC code: A03AB02 D11AA01 R03BB06
            Chemical structure group: DG02467
            Product (DG02467): D00540<JP/US> D10939<JP/US>
            Product (mixture): D10505<JP> D11036<JP/US> D11584<JP/US> D11861<JP>
EFFICACY    Anti-ulcerative, Bronchodilator, Muscarinic acetylcholine receptor antagonist
  DISEASE   Peptic ulcer [DS:H01634]
            Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Quaternary ammonium compound
TARGET      CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 596-51-0
            PubChem: 7847606
            ChEBI: 5494
            LigandBox: D00540
            NIKKAJI: J243.999I
ATOM        24
            1   C1d C    24.1031  -22.1674
            2   C7a C    22.9701  -22.8047
            3   O7a O    21.7662  -22.1674
            4   O6a O    22.9701  -24.2210
            5   C1y C    20.4915  -22.8756
            6   C1x C    19.4128  -22.0966
            7   C1x C    20.0908  -24.2414
            8   N2y N    18.2555  -22.8879 #+
            9   C1x C    18.7293  -24.2018
            10  C1y C    25.3216  -22.8892
            11  C1x C    25.7607  -24.2172
            12  C1x C    27.1619  -24.2138
            13  C1x C    27.5915  -22.8800
            14  C1x C    26.4559  -22.0593
            15  C8y C    24.1031  -20.7511
            16  C8x C    25.3296  -20.0429
            17  C8x C    25.3296  -18.6266
            18  C8x C    24.1031  -17.9184
            19  C8x C    22.8766  -18.6266
            20  C8x C    22.8766  -20.0429
            21  O1a O    25.1880  -21.3176
            22  C1a C    17.0289  -22.1798
            23  C1a C    17.0289  -23.5960
            24  X   Br   17.5880  -25.3541 #-
BOND        25
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    1  21 1
            24    8  22 1
            25    8  23 1
///
ENTRY       D00541                      Drug
NAME        Hycanthone (USAN/INN)
FORMULA     C20H24N2O2S
EXACT_MASS  356.1558
MOL_WEIGHT  356.4818
EFFICACY    Antischistosomal
DBLINKS     CAS: 3105-97-3
            PubChem: 7847607
            ChEBI: 52768
            PDB-CCD: QHM
            LigandBox: D00541
            NIKKAJI: J2.172E
ATOM        25
            1   C8x C    22.7639  -13.1070
            2   C8x C    22.7639  -11.7075
            3   C8x C    21.5511  -11.0078
            4   C8y C    20.3382  -11.7075
            5   C8y C    20.3382  -13.1070
            6   C8x C    21.5511  -13.8067
            7   S2x S    19.1253  -11.0078
            8   C8y C    17.9125  -11.7075
            9   C8y C    17.9125  -13.1070
            10  C8y C    19.1253  -13.8067
            11  C8y C    16.6997  -11.0078
            12  C8x C    15.4867  -11.7075
            13  C8x C    15.4867  -13.1070
            14  C8y C    16.6997  -13.8067
            15  O5x O    19.1253  -15.2061
            16  C1b C    16.6997   -9.6083
            17  O1a O    15.4867   -8.9086
            18  N1b N    16.6997  -15.2061
            19  C1b C    15.4867  -15.9059
            20  C1b C    14.2739  -15.2061
            21  N1c N    13.0611  -15.9059
            22  C1b C    11.8482  -15.2061
            23  C1b C    13.0611  -17.3053
            24  C1a C    10.6354  -15.9059
            25  C1a C    11.8482  -18.0050
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   11  16 1
            19   16  17 1
            20   14  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   23  25 1
///
ENTRY       D00542                      Drug
NAME        Halothane (JP18/USP/INN);
            Fluothane (TN)
FORMULA     C2HBrClF3
EXACT_MASS  195.8902
MOL_WEIGHT  197.3816
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
            Metabolizing enzyme substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07515
            ATC code: N01AB01
EFFICACY    Anesthetic (inhalation)
COMMENT     Halogenated alkane derivative
METABOLISM  Enzyme: CYP2E1 [HSA:1571], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 151-67-7
            PubChem: 7847608
            ChEBI: 5615
            LigandBox: D00542
            NIKKAJI: J2.555K
ATOM        7
            1   C1d C    23.0008  -15.7383
            2   C1c C    24.2141  -16.4383
            3   X   F    21.7934  -16.4383
            4   X   F    23.0008  -14.3384
            5   X   F    22.9951  -17.1442
            6   X   Cl   24.2083  -17.8382
            7   X   Br   25.4275  -15.7442
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
///
ENTRY       D00543                      Drug
NAME        Enflurane (JP18/USP/INN);
            Ethrane (TN)
FORMULA     C3H2ClF5O
EXACT_MASS  183.9714
MOL_WEIGHT  184.4924
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
            Metabolizing enzyme substrate
             DG02855  CYP2E1 substrate
REMARK      Same as: C07516
            ATC code: N01AB04
EFFICACY    Anesthetic (inhalation)
COMMENT     Halogenated alkane derivative
METABOLISM  Enzyme: CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 13838-16-9
            PubChem: 7847609
            ChEBI: 4792
            LigandBox: D00543
            NIKKAJI: J3.127E
ATOM        10
            1   C1d C    21.2160  -16.6601
            2   C1c C    20.0090  -17.3599
            3   O2a O    22.4231  -17.3599
            4   X   F    21.2160  -15.2606
            5   X   F    21.2101  -18.0654
            6   X   F    18.7903  -16.6601
            7   X   Cl   20.0090  -18.7594
            8   C1c C    23.6359  -16.6601
            9   X   F    24.8489  -17.3599
            10  X   F    23.6359  -15.2606
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       D00544                      Drug
NAME        Methoxyflurane (USP/INN);
            Penthrane (TN)
FORMULA     C3H4Cl2F2O
EXACT_MASS  163.9607
MOL_WEIGHT  164.9661
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
            Metabolizing enzyme substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07517
            ATC code: N02BG09
EFFICACY    Anesthetic (inhalation)
COMMENT     Halogenated alkane derivative
METABOLISM  Enzyme: CYP2E1 [HSA:1571], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 76-38-0
            PubChem: 7847610
            ChEBI: 6843
            LigandBox: D00544
            NIKKAJI: J2.405H
ATOM        8
            1   C1d C    25.7016  -18.6729
            2   C1c C    24.4893  -19.3723
            3   O2a O    26.9138  -19.3723
            4   X   F    25.7016  -17.2742
            5   X   F    25.6957  -20.0774
            6   X   Cl   23.2771  -18.6729
            7   X   Cl   24.4952  -20.7711
            8   C1a C    28.1259  -18.6729
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
///
ENTRY       D00545                      Drug
NAME        Isoflurane (JP18/USP/INN);
            Forane (TN)
FORMULA     C3H2ClF5O
EXACT_MASS  183.9714
MOL_WEIGHT  184.4924
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
REMARK      Same as: C07518
            Therapeutic category: 1119
            ATC code: N01AB06
            Product: D00545<JP/US>
EFFICACY    Anesthetic (inhalation)
COMMENT     Halogenated alkane derivative
INTERACTION  
DBLINKS     CAS: 26675-46-7
            PubChem: 7847611
            ChEBI: 6015
            LigandBox: D00545
            NIKKAJI: J2.770G
ATOM        10
            1   C1d C    21.3153  -17.0799
            2   C1c C    22.5284  -16.3800
            3   X   F    20.1020  -16.3859
            4   X   F    21.3210  -18.4797
            5   X   F    21.3794  -15.6743
            6   O2a O    23.7357  -17.0799
            7   X   Cl   22.5284  -14.9802
            8   C1c C    24.9488  -16.3800
            9   X   F    26.1620  -17.0799
            10  X   F    24.9430  -14.9802
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       D00546                      Drug
NAME        Desflurane (JAN/USP/INN);
            Suprane (TN)
FORMULA     C3H2F6O
EXACT_MASS  168.001
MOL_WEIGHT  168.0378
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
REMARK      Same as: C07519
            Therapeutic category: 1119
            ATC code: N01AB07
            Product: D00546<JP/US>
EFFICACY    Anesthetic (inhalation)
COMMENT     Halogenated alkane derivative
INTERACTION  
DBLINKS     CAS: 57041-67-5
            PubChem: 7847612
            ChEBI: 4445
            LigandBox: D00546
            NIKKAJI: J444.212A
ATOM        10
            1   C1d C    26.4254  -15.3300
            2   C1c C    27.6385  -14.6300
            3   X   F    25.2121  -14.6359
            4   X   F    26.4311  -16.7298
            5   X   F    26.4895  -13.9243
            6   O2a O    28.8458  -15.3300
            7   X   F    27.6385  -13.2302
            8   C1c C    30.0589  -14.6300
            9   X   F    31.2721  -15.3300
            10  X   F    30.0531  -13.2302
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       D00547                      Drug
NAME        Sevoflurane (JP18/USAN/INN);
            Ultane (TN)
FORMULA     C4H3F7O
EXACT_MASS  200.0072
MOL_WEIGHT  200.0548
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
REMARK      Same as: C07520
            Therapeutic category: 1119
            ATC code: N01AB08
            Product: D00547<JP/US>
EFFICACY    Anesthetic (inhalation)
COMMENT     Halogenated alkane derivative
INTERACTION  
DBLINKS     CAS: 28523-86-6
            PubChem: 7847613
            ChEBI: 9130
            LigandBox: D00547
            NIKKAJI: J20.100F
ATOM        12
            1   C1c C    23.0068  -17.6046
            2   C1d C    23.0068  -15.9970
            3   C1d C    21.7955  -18.3094
            4   O2a O    24.2123  -18.3094
            5   X   F    22.9951  -14.5993
            6   X   F    24.3988  -15.9970
            7   X   F    21.5973  -16.0611
            8   X   F    20.5723  -18.9908
            9   X   F    21.0790  -17.0865
            10  X   F    22.4768  -19.5150
            11  C1b C    25.4238  -17.6046
            12  X   F    26.6351  -18.3094
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11   11  12 1
///
ENTRY       D00548                      Drug
NAME        Etomidate (USP/INN);
            Amidate (TN)
FORMULA     C14H16N2O2
EXACT_MASS  244.1212
MOL_WEIGHT  244.289
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
REMARK      Same as: C07522
            ATC code: N01AX07
            Product: D00548<US>
EFFICACY    Sedative-hypnotic
TARGET      GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 33125-97-2
            PubChem: 7847614
            ChEBI: 4910
            PDB-CCD: V8D
            LigandBox: D00548
            NIKKAJI: J17.549H J335.015K
ATOM        18
            1   N4y N    18.6294  -16.3821
            2   C8y C    19.9715  -15.9761
            3   C1c C    17.3983  -15.6728
            4   C8x C    18.6071  -17.7926
            5   C8x C    20.7629  -17.1255
            6   C8y C    16.1847  -16.3821
            7   C1a C    17.3983  -14.2714
            8   N5x N    19.9334  -18.2459
            9   C8x C    14.9711  -15.6728
            10  C8x C    16.1847  -17.7775
            11  C8x C    13.8216  -16.3821
            12  C8x C    14.9711  -18.4809
            13  C8x C    13.7575  -17.7892
            14  C7a C    19.9715  -14.5732
            15  O7a O    21.1620  -13.8860
            16  O6a O    18.7483  -13.8667
            17  C1b C    22.3637  -14.5800
            18  C1a C    23.5518  -13.8941
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 2
            8     6   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13    5   8 1
            14   12  13 1
            15    2  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
///
ENTRY       D00549                      Drug
NAME        Propofol (JAN/USP/INN);
            Diprivan (TN)
FORMULA     C12H18O
EXACT_MASS  178.1358
MOL_WEIGHT  178.2707
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG02030  Anesthetics
              DG02027  General anesthetics
REMARK      Same as: C07523
            Therapeutic category: 1119
            ATC code: N01AX10
            Chemical structure group: DG00797
            Product (DG00797): D00549<JP/US>
EFFICACY    Anesthetic (intravenous), GABA-A receptor agonist
COMMENT     Isopropylphenol derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 2078-54-8
            PubChem: 7847615
            ChEBI: 44915
            PDB-CCD: PFL
            LigandBox: D00549
            NIKKAJI: J102.606B
ATOM        13
            1   C8y C    24.1226  -18.3979
            2   C8y C    25.3400  -17.6989
            3   C1c C    22.9112  -17.6989
            4   C8x C    24.1226  -19.7958
            5   C8y C    26.5514  -18.3979
            6   O1a O    25.3457  -16.3010
            7   C1a C    22.9112  -16.3010
            8   C1a C    21.6996  -18.3979
            9   C8x C    25.3400  -20.5005
            10  C1c C    27.7688  -17.6989
            11  C8x C    26.5514  -19.7958
            12  C1a C    28.9804  -18.3979
            13  C1a C    27.7688  -16.3010
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   10  13 1
            13    9  11 2
///
ENTRY       D00550                      Drug
NAME        Midazolam (JAN/USP/INN);
            Dormicum (TN);
            Buccolam (TN);
            Nayzilam (TN)
FORMULA     C18H13ClFN3
EXACT_MASS  325.0782
MOL_WEIGHT  325.7673
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07524
            Therapeutic category: 1124 1139
            ATC code: N05CD08
            Chemical structure group: DG00920
            Product (DG00920): D00550<JP/US> D00696<US>
EFFICACY    Anesthetic (intravenous), Anticonvulsant, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 59467-70-8
            PubChem: 7847616
            ChEBI: 6931
            PDB-CCD: 08J
            LigandBox: D00550
            NIKKAJI: J31.859K
ATOM        23
            1   C2y C    16.5834  -17.0194
            2   C8y C    15.7413  -15.9098
            3   C8y C    16.0765  -14.5530
            4   N4y N    17.3375  -13.9749
            5   N2x N    17.9892  -17.0446
            6   C8y C    18.5911  -14.5972
            7   C1x C    18.8776  -15.9659
            8   C8x C    15.0694  -13.5846
            9   C8x C    13.7274  -13.9727
            10  C8y C    13.3922  -15.3295
            11  C8x C    14.3993  -16.2976
            12  X   Cl   12.0274  -15.7239
            13  C8y C    15.9489  -18.2691
            14  C8x C    14.5473  -18.2691
            15  C8x C    13.8473  -19.4816
            16  C8x C    14.5473  -20.6940
            17  C8x C    15.9489  -20.6940
            18  C8y C    16.6489  -19.4816
            19  X   F    18.0598  -19.4817
            20  C8x C    19.5704  -13.5973
            21  N5x N    18.9220  -12.3570
            22  C8y C    17.5420  -12.5904
            23  C1a C    16.5611  -11.6294
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22    6  20 2
            23   20  21 1
            24   21  22 2
            25    4  22 1
            26   22  23 1
///
ENTRY       D00551                      Drug
NAME        Tetracaine (USP/INN);
            Amethocaine;
            Amethocaine (TN)
FORMULA     C15H24N2O2
EXACT_MASS  264.1838
MOL_WEIGHT  264.3633
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C07526
            ATC code: C05AD02 D04AB06 N01BA03 S01HA03
            Chemical structure group: DG00296
            Product (DG00296): D00741<JP/US>
            Product (mixture): D11553<US>
EFFICACY    Anesthetic (topical)
COMMENT     Ester-type
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 94-24-6
            PubChem: 7847617
            ChEBI: 9468
            PDB-CCD: TE4
            LigandBox: D00551
            NIKKAJI: J3.945D
ATOM        19
            1   C8y C    25.5212  -17.9670
            2   C7a C    26.7355  -18.6618
            3   C8x C    25.5212  -16.5600
            4   C8x C    24.3067  -18.6677
            5   O7a O    27.9499  -17.9670
            6   O6a O    26.7355  -20.0689
            7   C8x C    24.3067  -15.8535
            8   C8x C    23.0981  -17.9728
            9   C1b C    29.1642  -18.6560
            10  C8y C    23.0923  -16.5600
            11  C1b C    30.3785  -17.9611
            12  N1b N    21.8721  -15.8594
            13  N1c N    31.5930  -18.6501
            14  C1b C    20.6695  -16.5600
            15  C1a C    32.7956  -17.9494
            16  C1a C    31.5930  -20.0513
            17  C1b C    19.4610  -15.8594
            18  C1b C    18.2524  -16.5600
            19  C1a C    17.0497  -15.8594
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19    8  10 2
///
ENTRY       D00552                      Drug
NAME        Benzocaine (USP/INN);
            Ethyl aminobenzoate (JP18);
            Parathesin (TN)
FORMULA     C9H11NO2
EXACT_MASS  165.079
MOL_WEIGHT  165.1891
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C07527
            Therapeutic category: 2710
            ATC code: C05AD03 D02BA01 D04AB04 N01BA05 R02AD01
            Chemical structure group: DG00379
            Product (DG00379): D00552<JP>
            Product (mixture): D04814<JP> D04816<JP> D04879<JP> D07742<JP>
EFFICACY    Analgesic, Anesthetic (topical), Antipruritic
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 94-09-7
            PubChem: 7847618
            ChEBI: 116735
            LigandBox: D00552
            NIKKAJI: J4.690F
ATOM        12
            1   C8y C    20.6329  -17.3424
            2   C7a C    21.8450  -18.0357
            3   C8x C    20.6329  -15.9380
            4   C8x C    19.4209  -18.0416
            5   O7a O    23.0569  -17.3424
            6   O6a O    21.8450  -19.4401
            7   C8x C    19.4209  -15.2330
            8   C8x C    18.2148  -17.3481
            9   C1b C    24.2688  -18.0299
            10  C8y C    18.2089  -15.9380
            11  C1a C    25.4808  -17.3365
            12  N1a N    16.9911  -15.2388
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12    8  10 2
///
ENTRY       D00553                      Drug
NAME        Prilocaine (USP/INN);
            Propitocaine (JAN)
FORMULA     C13H20N2O
EXACT_MASS  220.1576
MOL_WEIGHT  220.3107
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Same as: C07531
            ATC code: N01BB04
            Chemical structure group: DG00803
            Product (DG00803): D01243<US>
            Product (mixture): D02740<JP/US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 721-50-6
            PubChem: 7847619
            ChEBI: 8404
            LigandBox: D00553
            NIKKAJI: J6.949C
ATOM        16
            1   C8y C    19.9828  -18.3051
            2   N1b N    21.2173  -19.0214
            3   C8y C    18.7484  -19.0272
            4   C8x C    19.9828  -16.8786
            5   C5a C    22.4459  -18.2935
            6   C8x C    17.5198  -18.3051
            7   C1a C    18.7601  -20.4420
            8   C8x C    18.7484  -16.1683
            9   C1c C    23.6686  -19.0214
            10  O5a O    22.5042  -17.2164
            11  C8x C    17.5198  -16.8786
            12  N1b N    24.9029  -18.2935
            13  C1a C    23.6628  -20.4130
            14  C1b C    26.1432  -19.0214
            15  C1b C    27.3601  -18.2935
            16  C1a C    28.5770  -18.9806
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    8  11 1
///
ENTRY       D00554                      Drug
NAME        Ethinyl estradiol (USP);
            Ethinylestradiol (JP18/INN);
            Estinyl (TN)
FORMULA     C20H24O2
EXACT_MASS  296.1776
MOL_WEIGHT  296.4034
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C07534
            Therapeutic category: 2474
            ATC code: G03CA01 L02AA03
            Chemical structure group: DG00461
            Product (DG00461): D00554<JP>
            Product (mixture): D04460<US> D04463<JP/US> D04482<JP/US> D04483<JP/US> D04484<JP/US> D09741<JP/US> D10590<US> D10839<US> D11654<US> D11655<US> D12130<US> D12137<US>
EFFICACY    Antineoplastic, Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 57-63-6
            PubChem: 7847620
            ChEBI: 4903
            PDB-CCD: 3WF
            LigandBox: D00554
            NIKKAJI: J2.803G
ATOM        22
            1   C1y C    20.4641  -16.5790
            2   C1z C    20.4525  -15.2599
            3   C1y C    19.3184  -17.2675
            4   C1x C    22.7610  -16.5558
            5   C1z C    21.5923  -14.5829
            6   C1x C    19.2897  -14.6060
            7   C1a C    20.4069  -13.9233
            8   C1y C    18.1671  -16.6137
            9   C1x C    19.3474  -18.5982
            10  C1x C    22.7435  -15.2310
            11  C3b C    22.6337  -13.9233
            12  C1x C    18.2198  -15.2887
            13  C8y C    17.0216  -17.3022
            14  C1x C    18.2020  -19.2926
            15  C3a C    23.6808  -13.2580
            16  C8y C    17.0390  -18.6328
            17  C8x C    15.8414  -16.6542
            18  C8x C    15.8992  -19.3387
            19  C8x C    14.6901  -17.3484
            20  C8y C    14.7190  -18.6967
            21  O1a O    13.5735  -19.3908
            22  O1a O    21.5923  -12.9182
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 3
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    5  10 1
            22    8  12 1
            23   14  16 1
            24   19  20 1
            25    5  22 1 #Up
///
ENTRY       D00555                      Drug
NAME        Amobarbital (JP18/INN);
            Isomytal (TN)
FORMULA     C11H18N2O3
EXACT_MASS  226.1317
MOL_WEIGHT  226.2722
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Same as: C07536
            Therapeutic category: 1125
            ATC code: N05CA02
            Chemical structure group: DG00916
            Product (DG00916): D00555<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 57-43-2
            PubChem: 7847621
            ChEBI: 2673
            LigandBox: D00555
            NIKKAJI: J1.381A
ATOM        16
            1   C1z C    20.9187  -17.4474
            2   C5x C    20.9187  -18.8579
            3   C5x C    19.7006  -16.7423
            4   C1b C    22.4050  -17.4533
            5   C1b C    20.9071  -16.0952
            6   N1x N    19.7006  -19.5633
            7   O5x O    22.1311  -19.5633
            8   N2x N    18.4767  -17.4474
            9   O5x O    19.7006  -15.3377
            10  C1b C    23.1103  -16.4509
            11  C1a C    22.1195  -15.3841
            12  C2y C    18.4767  -18.8579
            13  C1c C    24.5440  -16.4566
            14  O1a O    17.2525  -19.5633
            15  C1a C    25.2493  -17.6748
            16  C1a C    25.2493  -15.2385
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    8  12 2
///
ENTRY       D00556                      Drug
NAME        Aminopyrine (JAN);
            Aminophenazone (INN)
FORMULA     C13H17N3O
EXACT_MASS  231.1372
MOL_WEIGHT  231.2936
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
REMARK      Same as: C07539
            ATC code: N02BB03
EFFICACY    Anti-inflammatory
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 58-15-1
            PubChem: 7847622
            ChEBI: 160246
            LigandBox: D00556
            NIKKAJI: J2.331K
ATOM        17
            1   C8x C    20.5822  -25.6957
            2   C8x C    20.5822  -27.0961
            3   C8x C    21.7949  -27.7963
            4   C8x C    23.0078  -27.0961
            5   C8y C    23.0078  -25.6957
            6   C8x C    21.7949  -24.9955
            7   N4y N    24.2392  -24.9845
            8   N4y N    24.2392  -23.5841
            9   C8y C    25.5711  -25.4172
            10  C8y C    26.3943  -24.2843
            11  C8y C    25.5711  -23.1513
            12  C1a C    23.1012  -22.7571
            13  C1a C    25.9950  -21.8460
            14  O5x O    26.0016  -26.7424
            15  N1c N    27.7943  -24.2843
            16  C1a C    28.4897  -23.0797
            17  C1a C    28.4992  -25.5053
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12    8  11 1
            13    8  12 1
            14   11  13 1
            15    9  14 2
            16   10  15 1
            17   15  16 1
            18   15  17 1
///
ENTRY       D00557                      Drug
NAME        Methaqualone (JAN/USAN/INN)
FORMULA     C16H14N2O
EXACT_MASS  250.1106
MOL_WEIGHT  250.2952
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
REMARK      Same as: C07560
            ATC code: N05CM01
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 72-44-6
            PubChem: 7847623
            LigandBox: D00557
            NIKKAJI: J1.427C
ATOM        19
            1   N4y N    26.2773  -19.3724
            2   C8y C    27.5058  -18.7055
            3   C8y C    25.0897  -18.6469
            4   C8y C    26.2422  -20.7648
            5   C8y C    27.5293  -17.3013
            6   C8x C    28.6936  -19.4309
            7   C8y C    23.8669  -19.3138
            8   O5x O    25.0548  -17.2487
            9   N5x N    25.0195  -21.4260
            10  C1a C    27.4356  -21.4903
            11  C8x C    28.7578  -16.6344
            12  C1a C    26.3357  -16.5760
            13  C8x C    29.9919  -18.7639
            14  C8y C    23.9017  -20.7005
            15  C8x C    22.6676  -18.5885
            16  C8x C    29.9572  -17.3598
            17  C8x C    22.6090  -21.3849
            18  C8x C    21.4389  -19.2613
            19  C8x C    21.4154  -20.6654
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19    9  14 1
            20   13  16 2
            21   18  19 1
///
ENTRY       D00558                      Drug
NAME        Carbidopa (USP);
            Carbidopa hydrate (JP18);
            Lodosyn (TN)
FORMULA     C10H14N2O4. H2O
EXACT_MASS  244.1059
MOL_WEIGHT  244.2444
CLASS       Cardiovascular agent
             DG01617  Catecholamine synthesis inhibitors
            Neuropsychiatric agent
             DG01967  Antiparkinson agent
REMARK      Product: D00558<US>
            Product (mixture): D00253<JP/US> D10293<JP/US>
EFFICACY    Antiparkinsonian (potentiator), Decarboxylase inhibitor
  DISEASE   Parkinson disease [DS:H00057]
            Parkinsonism [DS:H01600]
COMMENT     Peripheral aromatic L-amino acid decarboxylase inhibitors (DCI)
TARGET      DDC [HSA:1644] [KO:K01593]
INTERACTION  
DBLINKS     CAS: 38821-49-7
            PubChem: 7847624
            ChEBI: 3395
            LigandBox: D00558
            NIKKAJI: J244.502F
ATOM        17
            1   O0  O    24.5218  -16.1191
            2   C8y C    14.0190  -16.1917
            3   C8y C    14.0190  -17.5936
            4   C8x C    15.2106  -18.2946
            5   C8x C    16.4723  -17.5936
            6   C8y C    16.4723  -16.1917
            7   C8x C    15.2106  -15.4907
            8   O1a O    12.8273  -15.4907
            9   O1a O    12.8273  -18.2946
            10  C1b C    17.6640  -15.4907
            11  C1d C    18.8556  -16.1917
            12  C6a C    20.0473  -15.4907
            13  O6a O    21.2389  -16.1917
            14  O6a O    20.0473  -14.0888
            15  N1b N    19.5556  -17.4041
            16  C1a C    17.8657  -17.1816
            17  N1a N    20.9298  -17.4046
BOND        16
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Up
            15   11  16 1 #Down
            16   15  17 1
///
ENTRY       D00559                      Drug
NAME        Pramipexole dihydrochloride (USP);
            Pramipexole hydrochloride hydrate (JAN);
            Pramipexole dihydrochloride monohydrate;
            Mirapex (TN)
FORMULA     C10H17N3S. 2HCl. H2O
EXACT_MASS  301.0782
MOL_WEIGHT  302.2642
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169 1190
            ATC code: N04BC05
            Chemical structure group: DG00863
            Product (DG00863): D00559<JP/US>
EFFICACY    Antidepressant, Antiparkinsonian, Dopamine receptor agonist
  DISEASE   Parkinson disease [DS:H00057]
            Restless legs syndrome [DS:H01597]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
INTERACTION  
DBLINKS     CAS: 191217-81-9
            PubChem: 7847625
            ChEBI: 51147 8356
            LigandBox: D00559
            NIKKAJI: J1.992.469F
ATOM        17
            1   C8y C    21.1335  -18.9431
            2   C8y C    21.1744  -17.5455
            3   N5x N    22.5777  -19.3681
            4   C1x C    20.0330  -19.6475
            5   C1x C    20.0274  -16.8467
            6   S2x S    22.5720  -17.1086
            7   C8y C    23.3987  -18.2384
            8   C1x C    18.8276  -18.9548
            9   C1y C    18.8219  -17.5513
            10  N1a N    24.8023  -18.2793
            11  N1b N    17.6048  -16.8524
            12  C1b C    16.3936  -17.5572
            13  C1b C    15.1884  -16.8583
            14  C1a C    13.9771  -17.5629
            15  X   Cl   29.1282  -17.3329
            16  O0  O    29.1804  -19.7534
            17  X   Cl   29.1282  -17.3329
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    6   7 1
            15    8   9 1
BRACKET     1    27.5100  -18.2000   27.5100  -16.5200
            1    30.0300  -16.5200   30.0300  -18.2000
            1  2
  ORIGINAL  1   15
  REPEAT    1   17
///
ENTRY       D00560                      Drug
NAME        Pimozide (JP18/USP/INN);
            Orap (TN)
FORMULA     C28H29F2N3O
EXACT_MASS  461.2279
MOL_WEIGHT  461.5462
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07566
            ATC code: N05AG02
            Product: D00560<US>
EFFICACY    Antipsychotic, Dopamine receptor antagonist
  DISEASE   Tourette’s disorder [DS:H00862]
COMMENT     Diphenylbutylpiperidine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            ADRA2A [HSA:150] [KO:K04138]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 2062-78-4
            PubChem: 7847626
            ChEBI: 8212
            PDB-CCD: 1II
            LigandBox: D00560
            NIKKAJI: J3.698F
ATOM        34
            1   C8x C     3.3600  -23.5200
            2   C8y C     3.3600  -24.9200
            3   C8x C     4.5724  -25.6200
            4   C8x C     5.7849  -24.9200
            5   C8y C     5.7849  -23.5200
            6   C8x C     4.5724  -22.8200
            7   C8x C     8.2097  -24.9200
            8   C8y C     8.2097  -23.5200
            9   C1c C     6.9973  -22.8200
            10  C8x C     9.4222  -25.6200
            11  C8y C    10.6346  -24.9200
            12  C8x C    10.6346  -23.5200
            13  C8x C     9.4222  -22.8200
            14  X   F     2.1476  -25.6200
            15  X   F    11.8511  -25.6223
            16  C1b C     6.9973  -21.4200
            17  C1b C     8.2118  -20.7188
            18  C1b C     9.4083  -21.4098
            19  N1y N    10.5951  -20.7246
            20  C1x C    11.7866  -21.4128
            21  C1x C    12.9991  -20.7129
            22  C1y C    12.9993  -19.3129
            23  C1x C    11.8078  -18.6248
            24  C1x C    10.5953  -19.3246
            25  N4y N    14.2241  -18.6058
            26  C8y C    14.2241  -17.2058
            27  O5x O    13.0074  -16.5032
            28  C8y C    15.5556  -19.0384
            29  C8y C    16.3785  -17.9058
            30  N4x N    15.5556  -16.7732
            31  C8x C    17.7785  -17.9058
            32  C8x C    18.4851  -19.1295
            33  C8x C    17.7922  -20.3294
            34  C8x C    16.3803  -20.3296
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 2
            30   25  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  28 1
///
ENTRY       D00561                      Drug
NAME        Sertindole (USAN/INN);
            SerLect (TN)
FORMULA     C24H26ClFN4O
EXACT_MASS  440.1779
MOL_WEIGHT  440.9408
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      Same as: C07567
            ATC code: N05AE03
EFFICACY    Antipsychotic, Neuroleptic
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 106516-24-9
            PubChem: 7847627
            ChEBI: 9122
            LigandBox: D00561
            NIKKAJI: J380.356B
ATOM        31
            1   C8y C     6.0200  -19.6000
            2   C8x C     6.0200  -21.0000
            3   C8x C     7.2324  -21.7000
            4   C8y C     8.4449  -21.0000
            5   C8y C     8.4449  -19.6000
            6   C8x C     7.2324  -18.9000
            7   N4y N     9.6573  -21.7000
            8   C8x C    10.8698  -21.0000
            9   C8y C    10.8698  -19.6000
            10  C8y C     9.6573  -23.1000
            11  C8x C     8.4469  -23.7988
            12  C8x C     8.4469  -25.1988
            13  C8y C     9.6593  -25.8988
            14  C8x C    10.8698  -25.2000
            15  C8x C    10.8698  -23.8000
            16  X   Cl    4.8076  -18.9000
            17  X   F     9.6593  -27.3000
            18  C1y C    12.0822  -18.9000
            19  C1x C    13.3153  -19.6122
            20  C1x C    14.5279  -18.9124
            21  N1y N    14.5281  -17.5124
            22  C1x C    13.2950  -16.8002
            23  C1x C    12.0824  -17.5000
            24  C1b C    15.7699  -16.7956
            25  C1b C    16.9691  -17.4883
            26  N1y N    18.1547  -16.8040
            27  C5x C    19.2982  -17.6133
            28  N1x N    20.4193  -16.7747
            29  C1x C    19.9682  -15.4494
            30  C1x C    18.5683  -15.4688
            31  O5x O    19.3165  -19.0400
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    1  16 1
            19   13  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1
            35   27  31 2
///
ENTRY       D00562                      Drug
NAME        Propylthiouracil (JP18/USP/INN);
            Propylthiouracil (TN)
FORMULA     C7H10N2OS
EXACT_MASS  170.0514
MOL_WEIGHT  170.2321
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      Same as: C07569
            Therapeutic category: 2432
            ATC code: H03BA02
            Product: D00562<JP/US>
EFFICACY    Antithyroid, Thyroid hormone synthesis inhibitor
  DISEASE   Graves' disease [DS:H00082]
            Hyperthyroidism [DS:H01645]
TARGET      TPO [HSA:7173] [KO:K00431]
            DIO1 [HSA:1733] [KO:K01562]
            DIO2 [HSA:1734] [KO:K17904]
INTERACTION  
DBLINKS     CAS: 51-52-5
            PubChem: 7847628
            ChEBI: 8502
            PDB-CCD: 3CJ
            LigandBox: D00562
            NIKKAJI: J1.363C
ATOM        11
            1   C8y C    25.3173  -19.8324
            2   C8x C    25.3173  -18.4289
            3   N4x N    26.5346  -20.5256
            4   C1b C    24.1060  -20.5256
            5   C8y C    26.5346  -17.7243
            6   C8y C    27.7461  -19.8324
            7   C1b C    22.8887  -19.8324
            8   N4x N    27.7461  -18.4289
            9   O5x O    26.5346  -16.3265
            10  S0  S    28.9574  -20.5256
            11  C1a C    21.6774  -20.5313
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    6   8 1
///
ENTRY       D00563                      Drug
NAME        Mirtazapine (JAN/USP/INN);
            Remeron (TN);
            Reflex (TN)
FORMULA     C17H19N3
EXACT_MASS  265.1579
MOL_WEIGHT  265.3529
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
            Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07570
            Therapeutic category: 1179
            ATC code: N06AX11
            Chemical structure group: DG02838
            Product (DG02838): D00563<JP/US>
EFFICACY    Antidepressant, Serotonin receptor antagonist
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     NaSSA: Noradrenergic and specific serotonergic antidepressant
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 85650-52-8
            PubChem: 7847629
            ChEBI: 6950
            LigandBox: D00563
            NIKKAJI: J327.434I
ATOM        20
            1   C1y C     9.7476   -8.2180
            2   N1y N    11.1496   -8.2180
            3   C8y C    11.9909   -7.1665
            4   C8y C    11.7105   -5.7644
            5   C8y C     8.9064   -7.1665
            6   C1x C    10.4486   -5.2036
            7   C8y C     9.1868   -5.7644
            8   C8x C     7.5744   -7.5871
            9   C8x C     6.5229   -6.6056
            10  C8x C     6.8033   -5.2737
            11  C8x C     8.1353   -4.8531
            12  C8x C    12.6919   -4.8531
            13  C8x C    14.0238   -5.2737
            14  C8x C    14.3743   -6.6056
            15  N5x N    13.3228   -7.5170
            16  C1x C    11.8507   -9.4097
            17  C1x C    11.1496  -10.6715
            18  N1y N     9.8177  -10.6715
            19  C1x C     9.0466   -9.4798
            20  C1a C     9.1167  -11.9334
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
///
ENTRY       D00564                      Drug
NAME        Warfarin sodium (USP);
            Coumadin (TN);
            Jantoven (TN)
FORMULA     C19H15O4. Na
EXACT_MASS  330.0868
MOL_WEIGHT  330.3098
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01760  Warfarin and analog
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: B01AA03
            Chemical structure group: DG00149
            Product (DG00149): D00564<US> D01280<JP>
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
            NQO1 [HSA:1728] [KO:K00355]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 129-06-6
            PubChem: 7847630
            ChEBI: 10034
            LigandBox: D00564
            NIKKAJI: J5.420H
ATOM        24
            1   C8y C    24.8370  -17.3313
            2   C1c C    26.0487  -18.0418
            3   C8y C    23.6253  -18.0245
            4   C8y C    24.8428  -15.9389
            5   C1b C    27.2662  -17.3429
            6   C8y C    22.4252  -17.3137
            7   O1a O    23.6894  -19.4226 #-
            8   O7x O    23.6427  -15.2398
            9   O6a O    26.0661  -15.2515
            10  C5a C    28.4721  -18.0534
            11  C8y C    22.4311  -15.9215
            12  C8x C    21.2135  -18.0245
            13  C1a C    28.4662  -19.4576
            14  O5a O    29.6837  -17.3604
            15  C8x C    21.2193  -15.2224
            16  C8x C    20.0077  -17.3196
            17  C8x C    20.0077  -15.9156
            18  C8y C    26.0423  -19.4449
            19  C8x C    24.8108  -20.1486
            20  C8x C    24.8046  -21.5475
            21  C8x C    26.0129  -22.2524
            22  C8x C    27.2445  -21.5486
            23  C8x C    27.2507  -20.1497
            24  Z   Na   21.3600  -19.4568 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   15  17 2
            17    8  11 1
            18   16  17 1
            19    2  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D00565                      Drug
NAME        Fenofibrate (JP18/USP/INN);
            Antara (TN);
            Lipantil (TN);
            Lipofen (TN);
            Tricor (TN);
            Triglide (TN)
FORMULA     C20H21ClO4
EXACT_MASS  360.1128
MOL_WEIGHT  360.8313
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C07586
            Therapeutic category: 2183
            ATC code: C10AB05
            Chemical structure group: DG01548
            Product (DG01548): D00565<JP/US> D08890<US>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
  DISEASE   Primary hypercholesterolemia or mixed dyslipidemia [DS:H01635]
            Hypertriglyceridemia [DS:H01637]
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 49562-28-9
            PubChem: 7847631
            ChEBI: 5001
            LigandBox: D00565
            NIKKAJI: J10.021H
ATOM        25
            1   C8y C    29.4485  -16.2910
            2   C5a C    28.2596  -16.9904
            3   C8x C    30.7073  -16.9904
            4   C8x C    29.4485  -14.8924
            5   C8y C    27.0708  -16.2910
            6   O5a O    28.2596  -18.3890
            7   C8x C    31.8961  -16.2910
            8   C8x C    30.7073  -14.1930
            9   C8x C    25.8120  -16.9904
            10  C8x C    27.0708  -14.8924
            11  C8y C    31.8961  -14.8924
            12  C8x C    24.6231  -16.2910
            13  C8x C    25.8120  -14.1930
            14  O2a O    33.0850  -14.1930
            15  C8y C    24.6231  -14.8924
            16  C1d C    34.3438  -14.8924
            17  X   Cl   23.4343  -14.1930
            18  C7a C    35.5326  -14.1930
            19  O7a O    36.7215  -14.8924
            20  O6a O    35.5326  -12.7943
            21  C1c C    37.9804  -14.1930
            22  C1a C    39.1692  -14.8924
            23  C1a C    37.9804  -12.7943
            24  C1a C    33.6445  -16.1036
            25  C1a C    35.0431  -16.1036
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23    8  11 1
            24   13  15 1
            25   16  24 1
            26   16  25 1
///
ENTRY       D00566                      Drug
NAME        Sodium salicylate (JP18/USP);
            Salsonin (TN)
FORMULA     C7H5O3. Na
EXACT_MASS  160.0136
MOL_WEIGHT  160.1026
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C07587
            Therapeutic category: 1143
            ATC code: N02BA04
            Product: D00566<JP>
            Product (mixture): D04011<JP> D04022<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 54-21-7
            PubChem: 7847632
            ChEBI: 9180
            LigandBox: D00566
            NIKKAJI: J4.152A
ATOM        11
            1   C8y C    25.3293  -17.7688
            2   C8y C    26.5351  -18.4678
            3   C8x C    24.1118  -18.4678
            4   C6a C    25.3350  -16.3708
            5   C8x C    26.5351  -19.8659
            6   O1a O    27.7466  -17.7688
            7   C8x C    24.1118  -19.8659
            8   O6a O    24.1176  -15.6602
            9   O6a O    26.5408  -15.6661 #-
            10  C8x C    25.3293  -20.5706
            11  Z   Na   28.6476  -15.7372 #+
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1
///
ENTRY       D00567                      Drug
NAME        Celecoxib (JP18/USP/INN);
            Celebrex (TN);
            Onsenal (TN)
FORMULA     C17H14F3N3O2S
EXACT_MASS  381.0759
MOL_WEIGHT  381.3722
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07589
            Therapeutic category: 1149
            ATC code: L01XX33 M01AH01
            Product: D00567<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Ankylosing spondylitis [DS:H01674]
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 169590-42-5
            PubChem: 7847633
            ChEBI: 41423
            PDB-CCD: CEL
            LigandBox: D00567
ATOM        26
            1   C8y C    23.9641  -17.9834
            2   C1d C    25.3657  -17.9834
            3   N5x N    23.1231  -16.8622
            4   N4y N    21.8150  -17.2826
            5   C8y C    21.8150  -18.6842
            6   C8x C    23.1231  -19.1047
            7   X   F    25.3657  -19.3850
            8   X   F    26.7672  -17.9834
            9   X   F    25.3657  -16.5819
            10  C8y C    18.1709  -15.1803
            11  C8x C    18.1709  -16.5819
            12  C8x C    19.3856  -17.2826
            13  C8y C    20.6003  -16.5819
            14  C8x C    20.6003  -15.1803
            15  C8x C    19.3856  -14.4795
            16  C8x C    18.1709  -19.3850
            17  C8y C    18.1709  -20.7866
            18  C8x C    19.3856  -21.4874
            19  C8x C    20.6003  -20.7866
            20  C8y C    20.6003  -19.3850
            21  C8x C    19.3856  -18.6842
            22  C1a C    16.9572  -21.4876
            23  S4a S    16.9572  -14.4793
            24  O3c O    17.6570  -13.2647
            25  O3c O    16.2554  -15.6942
            26  N1a N    15.7415  -13.7787
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     2   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   20   5 1
            24   17  22 1
            25   10  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1
///
ENTRY       D00568                      Drug
NAME        Rofecoxib (JAN/USAN/INN);
            Vioxx (TN)
FORMULA     C17H14O4S
EXACT_MASS  314.0613
MOL_WEIGHT  314.3557
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      Same as: C07590
            ATC code: M01AH02
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 162011-90-7
            PubChem: 7847634
            ChEBI: 8887
            PDB-CCD: RCX
            LigandBox: D00568
            NIKKAJI: J1.041.252H
ATOM        22
            1   O7x O    29.8795  -19.6235
            2   C1x C    29.0381  -18.5016
            3   C2y C    27.7293  -18.9223
            4   C2y C    27.7293  -20.3247
            5   C7x C    29.0381  -20.7454
            6   O6a O    29.5056  -22.0543
            7   C8x C    24.0831  -21.0259
            8   C8x C    24.0831  -22.4282
            9   C8x C    25.2985  -23.1294
            10  C8x C    26.5138  -22.4282
            11  C8y C    26.5138  -21.0259
            12  C8x C    25.2985  -20.3247
            13  C8y C    24.0831  -16.8187
            14  C8x C    24.0831  -18.2211
            15  C8x C    25.2985  -18.9223
            16  C8y C    26.5138  -18.2211
            17  C8x C    26.5138  -16.8187
            18  C8x C    25.2985  -16.1176
            19  S4a S    22.8677  -16.1176
            20  O3c O    23.5688  -14.9022
            21  O3c O    22.1665  -17.3329
            22  C1a C    21.6523  -15.4164
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1
///
ENTRY       D00569                      Drug
NAME        Phenacetin (JAN/INN)
FORMULA     C10H13NO2
EXACT_MASS  179.0946
MOL_WEIGHT  179.2157
CLASS       Anti-inflammatory
             DG01981  Anilide derivative, anti-inflammatory
REMARK      Same as: C07591
            ATC code: N02BE03
EFFICACY    Antipyretic
COMMENT     Acetanilide derivative
INTERACTION  
DBLINKS     CAS: 62-44-2
            PubChem: 7847635
            ChEBI: 8050
            PDB-CCD: N4E
            LigandBox: D00569
            NIKKAJI: J2.348E
ATOM        13
            1   C8y C    25.7820  -18.4927
            2   C8x C    25.7820  -19.8967
            3   C8x C    24.5704  -17.7937
            4   N1b N    26.9995  -17.7996
            5   C8x C    24.5704  -20.5957
            6   C8x C    23.3587  -18.4927
            7   C5a C    28.2112  -18.4927
            8   C8y C    23.3587  -19.8967
            9   C1a C    29.4169  -17.7996
            10  O5a O    28.2112  -19.8967
            11  O2a O    22.1412  -20.6014
            12  C1b C    20.9296  -19.8967
            13  C1a C    19.7238  -20.6014
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13    6   8 2
///
ENTRY       D00570                      Drug
NAME        Colchicine (JP18/USP);
            Colchicine (TN)
FORMULA     C22H25NO6
EXACT_MASS  399.1682
MOL_WEIGHT  399.437
SOURCE      Colchicum autumnale [TAX:45005]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C07592
            Therapeutic category: 3941
            ATC code: M04AC01
            Product: D00570<JP/US>
            Product (mixture): D11574<US>
EFFICACY    Gout suppressant, Leukocyte (neutrophil) migration inhibitor, Tubulin polymerization inhibitor
  DISEASE   Gout flares [DS:H01532]
            Familial mediterranean fever [DS:H00288]
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 64-86-8
            PubChem: 7847636
            ChEBI: 27882
            PDB-CCD: LOC
            LigandBox: D00570
            NIKKAJI: J9.267C
ATOM        29
            1   C1x C    24.2475  -17.8137
            2   C8y C    23.4044  -16.6895
            3   C8y C    23.7557  -15.3545
            4   C1x C    25.6528  -17.8137
            5   C2y C    26.2852  -15.4247
            6   C1y C    26.5662  -16.7597
            7   C8y C    22.7018  -14.3708
            8   C8y C    21.3668  -14.7924
            9   C8y C    21.0155  -16.1274
            10  C8x C    22.0695  -17.1111
            11  O2a O    22.9829  -12.9655
            12  O2a O    20.3832  -13.8087
            13  O2a O    19.6805  -16.5489
            14  C2y C    25.0493  -14.7557
            15  C2x C    24.7813  -13.3322
            16  C2x C    25.7259  -12.3957
            17  C2y C    27.1392  -12.3715
            18  C5x C    27.9503  -13.5297
            19  C2x C    27.5618  -14.8375
            20  C1a C    18.6440  -15.6000
            21  C1a C    20.7468  -12.4513
            22  C1a C    24.3140  -12.5152
            23  O5x O    29.3583  -13.5117
            24  O2a O    27.7924  -11.1650
            25  C1a C    29.1660  -11.1268
            26  N1b N    27.9266  -17.1119
            27  C5a C    29.1058  -16.3874
            28  C1a C    30.3325  -17.0465
            29  O5a O    29.1329  -14.9842
BOND        31
            1     1   4 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  10 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
            14   16  17 2
            15   17  18 1
            16   15  16 1
            17    5  19 2
            18   14  15 2
            19   18  19 1
            20    3  14 1
            21   14   5 1
            22   13  20 1
            23   12  21 1
            24   11  22 1
            25   18  23 2
            26   17  24 1
            27   24  25 1
            28    6  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D00571                      Drug
NAME        Edetate calcium disodium anhydrous (USP);
            Calcium disodium versenate (TN)
FORMULA     C10H12N2O8. Ca. 2Na
EXACT_MASS  374.0015
MOL_WEIGHT  374.2684
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Antidote (lead), Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 62-33-9
            PubChem: 7847637
            ChEBI: 4757
            LigandBox: D00571
            NIKKAJI: J1.405.465K J2.073.535J
ATOM        23
            1   N1c N    27.1386  -20.7986
            2   C1b C    28.3465  -20.1084
            3   C1b C    25.9375  -20.1084
            4   C1b C    27.1386  -22.1916
            5   C1b C    29.5476  -20.7986
            6   C6a C    25.9375  -18.7155
            7   C6a C    25.9375  -22.8882
            8   N1c N    30.7555  -20.1084
            9   O6a O    24.7362  -18.0189 #-
            10  O6a O    27.1386  -18.0189
            11  O6a O    25.9375  -24.4831 #-
            12  O6a O    24.7362  -22.1916
            13  C1b C    31.9566  -20.7986
            14  C1b C    30.7555  -18.7155
            15  C6a C    31.9566  -22.1916
            16  C6a C    31.9566  -18.0189
            17  O6a O    33.1579  -22.8882 #-
            18  O6a O    30.7555  -22.8882
            19  O6a O    33.1579  -18.7155 #-
            20  O6a O    31.9566  -16.6324
            21  Z   Ca   22.2602  -20.5101 #2+
            22  Z   Na   37.5903  -19.9501 #+
            23  Z   Na   37.5903  -19.9501 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
BRACKET     1    21.3500  -24.8500   21.3500  -15.8200
            1    34.3700  -15.8200   34.3700  -24.8500
            1  1 #GEN
            2    36.6800  -20.9300   36.6800  -18.9000
            2    39.0600  -18.9000   39.0600  -20.9300
            2  2
  ORIGINAL  2   22
  REPEAT    2   23
///
ENTRY       D00572                      Drug
NAME        Succimer (USAN/INN);
            meso-Dimercaptosuccinic acid;
            Chemet (TN)
FORMULA     C4H6O4S2
EXACT_MASS  181.9708
MOL_WEIGHT  182.218
REMARK      Same as: C07598
            Product: D00572<US>
EFFICACY    Antidote (lead), Diagnostic aid
DBLINKS     CAS: 304-55-2
            PubChem: 7847638
            ChEBI: 63623
            LigandBox: D00572
            NIKKAJI: J193.712J
ATOM        10
            1   C1c C    19.2212  -15.8195
            2   C1c C    18.0182  -16.5201
            3   C6a C    20.4356  -16.5142
            4   S1a S    19.2212  -14.4181
            5   C6a C    16.8038  -15.8254
            6   S1a S    18.0182  -17.9215
            7   O6a O    21.6502  -15.8137
            8   O6a O    20.4415  -17.9156
            9   O6a O    15.5892  -16.5259
            10  O6a O    16.7979  -14.4240
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       D00573                      Drug
NAME        Goserelin acetate (JAN/USP);
            Zoladex (TN)
FORMULA     C59H84N18O14. (C2H4O2)x
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: L02AE03
            Chemical structure group: DG00731
            Product (DG00731): D00573<JP/US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
  DISEASE   Prostatic carcinoma [DS:H00024]
            Endometriosis [DS:H01639]
            Breast cancer [DS:H00031]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 145781-92-6
            PubChem: 7847639
            ChEBI: 5523
            LigandBox: D00573
            NIKKAJI: J589.987G
ATOM        95
            1   C6a C    43.0248  -27.7517
            2   O6a O    44.2380  -28.4521
            3   C1a C    41.8118  -28.4521
            4   O6a O    43.0248  -26.3510
            5   C8y C    20.5100  -20.2300
            6   C8y C    21.0000  -18.9000
            7   C1b C    19.3200  -20.9300
            8   C8x C    21.7000  -21.0700
            9   C8y C    22.4000  -18.9000
            10  C8x C    20.3000  -17.6400
            11  C1c C    19.3200  -22.3300
            12  N4x N    22.8200  -20.2300
            13  C8x C    23.1000  -17.6400
            14  C8x C    21.0700  -16.4500
            15  N1b N    18.1300  -23.0300
            16  C5a C    20.5100  -23.0300
            17  C8x C    22.4000  -16.4500
            18  C5a C    16.8700  -22.3300
            19  N1b N    21.7700  -22.3300
            20  O5a O    20.5100  -24.4300
            21  C1c C    15.6800  -23.0300
            22  O5a O    16.8700  -20.9300
            23  C1c C    22.9600  -23.0300
            24  C1b C    15.6800  -24.4300
            25  N1b N    14.4900  -22.3300
            26  C5a C    24.2200  -22.3300
            27  C1b C    22.9600  -24.4300
            28  C8y C    16.8700  -25.0600
            29  C5a C    13.3000  -23.0300
            30  N1b N    25.4100  -23.0300
            31  O5a O    24.2200  -20.9300
            32  O1a O    24.2200  -25.0600
            33  C8x C    18.2700  -24.7100
            34  N5x N    16.8700  -26.5300
            35  C1y C    12.0400  -22.3300
            36  O5a O    13.3000  -24.4300
            37  C1c C    26.6000  -22.3300
            38  N4x N    18.9700  -25.9000
            39  C8x C    18.1300  -27.0200
            40  C1x C    10.7100  -22.7500
            41  N1x N    12.0400  -20.9300
            42  C1b C    26.6000  -20.9300
            43  C5a C    27.7900  -23.0300
            44  C1x C     9.8700  -21.6300
            45  C5x C    10.7100  -20.5100
            46  C8y C    27.7900  -20.2300
            47  N1b N    29.0500  -22.3300
            48  O5a O    27.7900  -24.4300
            49  O5x O    10.2900  -19.1800
            50  C8x C    29.0500  -20.9300
            51  C8x C    27.7900  -18.8300
            52  C1c C    30.2400  -23.0300
            53  C8x C    30.2400  -20.2300
            54  C8x C    29.0500  -18.1300
            55  C5a C    31.5000  -22.3300
            56  C1b C    30.2400  -24.4300
            57  C8y C    30.2400  -18.8300
            58  N1b N    32.6900  -23.0300
            59  O5a O    31.5000  -20.9300
            60  O2a O    29.0500  -25.0600
            61  O1a O    31.4300  -18.1300
            62  C1c C    33.8800  -22.3300
            63  C1d C    29.0500  -26.5300
            64  C5a C    35.0700  -23.0300
            65  C1b C    33.8800  -20.9300
            66  C1a C    29.0500  -28.0000
            67  C1a C    30.4500  -26.5300
            68  C1a C    27.7200  -26.5300
            69  N1b N    36.2600  -22.3300
            70  O5a O    35.0700  -24.4300
            71  C1c C    35.0700  -20.2300
            72  C1c C    37.5200  -23.0300
            73  C1a C    35.0700  -18.8300
            74  C1a C    36.2600  -20.9300
            75  C5a C    38.7800  -22.3300
            76  C1b C    37.5200  -24.4300
            77  N1y N    39.9700  -23.0300
            78  O5a O    38.7800  -20.9300
            79  C1b C    36.2600  -25.0600
            80  C1y C    41.3700  -23.0300
            81  C1x C    39.5500  -24.3600
            82  C1b C    36.2600  -26.5300
            83  C1x C    41.7900  -24.2900
            84  C5a C    42.5600  -22.2600
            85  C1x C    40.6700  -25.1300
            86  N1b N    35.0700  -27.2300
            87  N1b N    43.7500  -22.9600
            88  O5a O    42.5600  -20.9300
            89  C2c C    33.8800  -26.5300
            90  N1a N    32.6900  -27.2300
            91  N2a N    33.8800  -25.0600
            92  N1b N    45.0100  -22.2600
            93  C5a C    46.2000  -22.9600
            94  N1a N    47.3900  -22.2600
            95  O5a O    46.2000  -24.3600
BOND        99
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 2
            7     6   9 2
            8     6  10 1
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12   10  14 2
            13   11  15 1
            14   11  16 1 #Up
            15   13  17 2
            16   15  18 1
            17   16  19 1
            18   16  20 2
            19   18  21 1
            20   18  22 2
            21   23  19 1 #Down
            22   21  24 1 #Down
            23   21  25 1
            24   23  26 1
            25   23  27 1
            26   24  28 1
            27   25  29 1
            28   26  30 1
            29   26  31 2
            30   27  32 1
            31   28  33 2
            32   28  34 1
            33   35  29 1 #Down
            34   29  36 2
            35   30  37 1
            36   33  38 1
            37   34  39 2
            38   35  40 1
            39   35  41 1
            40   37  42 1 #Up
            41   37  43 1
            42   40  44 1
            43   41  45 1
            44   42  46 1
            45   43  47 1
            46   43  48 2
            47   45  49 2
            48   46  50 2
            49   46  51 1
            50   47  52 1
            51   50  53 1
            52   51  54 2
            53   52  55 1
            54   52  56 1 #Up
            55   53  57 2
            56   55  58 1
            57   55  59 2
            58   56  60 1
            59   57  61 1
            60   58  62 1
            61   60  63 1
            62   62  64 1
            63   62  65 1 #Up
            64   63  66 1
            65   63  67 1
            66   63  68 1
            67   64  69 1
            68   64  70 2
            69   65  71 1
            70   69  72 1
            71   71  73 1
            72   71  74 1
            73   72  75 1
            74   72  76 1 #Down
            75   75  77 1
            76   75  78 2
            77   76  79 1
            78   77  80 1
            79   77  81 1
            80   79  82 1
            81   80  83 1
            82   80  84 1 #Down
            83   81  85 1
            84   82  86 1
            85   84  87 1
            86   84  88 2
            87   86  89 1
            88   89  90 1
            89   89  91 2
            90    9  12 1
            91   14  17 1
            92   38  39 1
            93   44  45 1
            94   54  57 1
            95   83  85 1
            96   87  92 1
            97   92  93 1
            98   93  94 1
            99   93  95 2
BRACKET     1    39.8300  -29.2600   39.8300  -25.5500
            1    45.7100  -25.5500   45.7100  -29.2600
            1  x
  ORIGINAL  1    1   2   3   4
  REPEAT    1 
///
ENTRY       D00574                      Drug
NAME        Aminoglutethimide (USP/INN);
            Cytadren (TN)
FORMULA     C13H16N2O2
EXACT_MASS  232.1212
MOL_WEIGHT  232.2783
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Same as: C07617
            ATC code: L02BG01
EFFICACY    Adrenocortical suppressant, Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 125-84-8
            PubChem: 7847640
            ChEBI: 2654
            LigandBox: D00574
            NIKKAJI: J5.378C
ATOM        17
            1   C1z C    20.6487  -17.7690
            2   C8y C    21.8528  -17.0618
            3   C5x C    19.4093  -17.0852
            4   C1x C    20.6487  -19.1720
            5   C1b C    21.8470  -18.4646
            6   C8x C    23.0629  -17.7456
            7   C8x C    21.8354  -15.6588
            8   N1x N    18.2052  -17.7690
            9   O5x O    19.4093  -15.6705
            10  C1x C    19.4093  -19.8735
            11  C1a C    23.2500  -18.4646
            12  C8x C    24.2671  -17.0384
            13  C8x C    23.0395  -14.9514
            14  C5x C    18.2052  -19.1720
            15  C8y C    24.2554  -15.6412
            16  O5x O    16.9952  -19.8675
            17  N1a N    25.4595  -14.9280
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   14  16 2
            16   15  17 1
            17   10  14 1
            18   13  15 1
///
ENTRY       D00575                      Drug
NAME        Mestranol (JP18/USP/INN)
FORMULA     C21H26O2
EXACT_MASS  310.1933
MOL_WEIGHT  310.4299
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      Same as: C07618
EFFICACY    Contraceptive, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 72-33-3
            PubChem: 7847641
            ChEBI: 6784
            LigandBox: D00575
            NIKKAJI: J1.426E
ATOM        23
            1   C8x C    28.4200  -18.3400
            2   C8y C    28.4200  -19.7400
            3   C8x C    29.6100  -20.4400
            4   C8y C    30.8700  -19.7400
            5   C8y C    30.8700  -18.3400
            6   C8x C    29.6100  -17.6400
            7   C1x C    32.0600  -20.4400
            8   C1x C    33.2500  -19.7400
            9   C1y C    33.2500  -18.3400
            10  C1y C    32.0600  -17.6400
            11  C1y C    34.5100  -17.6400
            12  C1z C    34.5100  -16.2400
            13  C1x C    33.2500  -15.5400
            14  C1x C    32.0600  -16.2400
            15  C1x C    36.8900  -17.6400
            16  C1x C    36.8900  -16.2400
            17  C1z C    35.7000  -15.5400
            18  O2a O    27.2300  -20.4400
            19  C1a C    26.0400  -19.7400
            20  C1a C    34.5100  -14.8400
            21  O1a O    35.7000  -13.8600
            22  C3b C    36.8900  -14.8400
            23  C3a C    38.1500  -14.1400
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   18  19 1
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   17  22 1 #Down
            26   22  23 3
///
ENTRY       D00576                      Drug
NAME        Quinestrol (USAN/INN);
            Estrovis (TN)
FORMULA     C25H32O2
EXACT_MASS  364.2402
MOL_WEIGHT  364.5204
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      Same as: C07619
EFFICACY    Replenisher (estrogen)
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 152-43-2
            PubChem: 7847642
            ChEBI: 8716
            LigandBox: D00576
            NIKKAJI: J5.865C
ATOM        27
            1   C8x C    20.9778   -9.5915
            2   C8y C    20.9778  -10.9495
            3   C8x C    22.1539  -11.6285
            4   C8y C    23.3301  -10.9495
            5   C8y C    23.3301   -9.5915
            6   C8x C    22.1539   -8.9124
            7   C1x C    24.5061  -11.6285
            8   C1x C    25.6823  -10.9495
            9   C1y C    25.6823   -9.5915
            10  C1y C    24.5061   -8.9124
            11  C1y C    26.8585   -8.9124
            12  C1z C    26.8585   -7.5543
            13  C1x C    25.6823   -6.8753
            14  C1x C    24.5061   -7.5543
            15  O2a O    19.8017  -11.6285
            16  C1a C    26.8585   -6.1963
            17  C1y C    18.6195  -10.9462
            18  C1x C    18.6195   -9.5712
            19  C1x C    17.3118   -9.1464
            20  C1x C    16.5036  -10.2587
            21  C1x C    17.3118  -11.3711
            22  C1x C    29.2834   -8.9124
            23  C1x C    29.2834   -7.5543
            24  C1z C    28.0709   -6.8543
            25  O1a O    28.0709   -5.1800
            26  C3b C    29.2834   -6.1543
            27  C3a C    30.4958   -5.4543
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Up
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   11  22 1
            26   22  23 1
            27   23  24 1
            28   12  24 1
            29   24  25 1 #Up
            30   24  26 1 #Down
            31   26  27 3
///
ENTRY       D00577                      Drug
NAME        Diethylstilbestrol (USP/INN);
            Stilbestrol (TN)
FORMULA     C18H20O2
EXACT_MASS  268.1463
MOL_WEIGHT  268.3502
CLASS       Hormonal agent
             DG01584  Estrogen receptor agonist
REMARK      Same as: C07620
            ATC code: G03CB02 G03CC05 L02AA01
            Chemical structure group: DG00466
EFFICACY    Tocolytic, Estrogen receptor agonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 56-53-1
            PubChem: 7847643
            ChEBI: 41922
            PDB-CCD: DES
            LigandBox: D00577
            NIKKAJI: J2.801K
ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6235
            4   C1b C    22.9759  -15.6119
            5   C8y C    22.9875  -18.4081
            6   C1b C    20.5700  -18.4081
            7   C8x C    19.3349  -16.3168
            8   C8x C    20.5467  -14.2197
            9   C1a C    24.1875  -16.3052
            10  C8x C    22.9875  -19.8063
            11  C8x C    24.1992  -17.7032
            12  C1a C    19.3582  -17.7148
            13  C8x C    18.1233  -15.6235
            14  C8x C    19.3349  -13.5147
            15  C8x C    24.2051  -20.5053
            16  C8x C    25.4167  -18.4022
            17  C8y C    18.1233  -14.2197
            18  C8y C    25.4167  -19.8003
            19  O1a O    16.9058  -13.5147
            20  O1a O    26.6285  -20.5053
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1
///
ENTRY       D00578                      Drug
NAME        Voriconazole (JP18/USP/INN);
            Vfend (TN)
  ABBR      VRC
FORMULA     C16H14F3N5O
EXACT_MASS  349.115
MOL_WEIGHT  349.3105
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C07622
            Therapeutic category: 6179
            ATC code: J02AC03
            Product: D00578<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Invasive aspergillosis [DS:H01328]
            Esophageal candidiasis [DS:H00363]
            Scedosporiosis [DS:H02392]
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 137234-62-9
            PubChem: 7847644
            ChEBI: 10023
            PDB-CCD: VOR
            LigandBox: D00578
            NIKKAJI: J709.476K
ATOM        25
            1   C1d C    25.0014  -20.8416
            2   C8y C    25.0014  -18.5274
            3   C1c C    23.8241  -21.5118
            4   C1b C    26.1673  -21.5178
            5   O1a O    25.0014  -22.1939
            6   C8y C    26.1614  -17.8513
            7   C8x C    23.8241  -17.8513
            8   C8y C    22.6232  -20.8240
            9   C1a C    23.8181  -22.8992
            10  N4y N    27.3447  -20.8357
            11  C8x C    26.1614  -16.5049
            12  X   F    27.3389  -18.5274
            13  C8x C    23.8241  -16.5049
            14  C8y C    21.4225  -21.5118
            15  N5x N    22.6349  -19.4367
            16  C8x C    27.4030  -19.4950
            17  N5x N    28.5688  -21.3895
            18  C8y C    25.0014  -15.8228
            19  C8x C    20.2216  -20.8183
            20  X   F    21.4225  -22.8992
            21  C8x C    21.4283  -18.7374
            22  N5x N    28.7960  -19.2095
            23  C8x C    29.4839  -20.3869
            24  X   F    25.0014  -14.4647
            25  N5x N    20.2216  -19.4310
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   14  19 2
            19   14  20 1
            20   15  21 1
            21   16  22 2
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   13  18 1
            26   21  25 2
            27   22  23 1
///
ENTRY       D00579                      Drug
NAME        Foscarnet sodium (USP/INN);
            Foscavir (TN)
FORMULA     CO5P. 3Na
EXACT_MASS  191.9176
MOL_WEIGHT  191.9508
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      ATC code: J05AD01
            Chemical structure group: DG00651
            Product (DG00651): D02267<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   CMV retinitis [DS:H00368]
            HSV infections [DS:H00365]
COMMENT     Phosphonic acid derivative
TARGET      HCMV DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 63585-09-1
            PubChem: 7847645
            ChEBI: 141644
            LigandBox: D00579
            NIKKAJI: J19.447F
ATOM        10
            1   Z   Na   26.5842  -23.6738 #+
            2   Z   Na   30.8880  -22.3875 #+
            3   Z   Na   23.9722  -21.1394 #+
            4   P1b P    27.2300  -21.1400
            5   C6a C    28.6300  -21.1400
            6   O1c O    27.2300  -22.5400 #-
            7   O1c O    25.8300  -21.1400 #-
            8   O1c O    27.2300  -19.7400
            9   O6a O    29.3300  -22.4000 #-
            10  O6a O    29.3300  -19.9500
BOND        6
            1     4   6 1
            2     4   7 1
            3     4   8 2
            4     5   9 1
            5     4   5 1
            6     5  10 2
///
ENTRY       D00580                      Drug
NAME        Sulfadoxine (JAN/USP/INN)
FORMULA     C12H14N4O4S
EXACT_MASS  310.0736
MOL_WEIGHT  310.329
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      Same as: C07630
EFFICACY    Antibacterial, Antimalarial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 2447-57-6
            PubChem: 7847646
            ChEBI: 9329
            LigandBox: D00580
            NIKKAJI: J21.373J
ATOM        21
            1   C8y C    28.0570  -16.4097
            2   C8y C    29.2750  -17.1033
            3   N1b N    26.8448  -17.1150
            4   N5x N    28.0454  -15.0112
            5   C8y C    30.4871  -16.3982
            6   O2a O    29.2691  -18.5020
            7   S4a S    25.6327  -16.4156
            8   C8x C    29.2575  -14.3002
            9   N5x N    30.5455  -14.9936
            10  O2a O    31.6877  -17.0917
            11  C1a C    28.0570  -19.1954
            12  C8y C    24.4206  -17.1266
            13  O3c O    24.4146  -15.7163
            14  O3c O    26.8448  -15.7046
            15  C1a C    31.6877  -18.4844
            16  C8x C    24.4322  -18.5253
            17  C8x C    23.2025  -16.4390
            18  C8x C    23.2199  -19.2363
            19  C8x C    22.0019  -17.1383
            20  C8y C    22.0079  -18.5427
            21  N1a N    20.7898  -19.2363
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    7  14 2
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8   9 1
            22   19  20 1
///
ENTRY       D00581                      Drug
NAME        Iodoquinol (USP);
            Diiodohydroxyquinoline (INN);
            Yodoxin (TN)
FORMULA     C9H5I2NO
EXACT_MASS  396.8461
MOL_WEIGHT  396.951
REMARK      Same as: C07636
            ATC code: G01AC01
EFFICACY    Amebicide
COMMENT     Quinoline derivative
DBLINKS     CAS: 83-73-8
            PubChem: 7847647
            ChEBI: 5950
            LigandBox: D00581
            NIKKAJI: J4.643D
ATOM        13
            1   C8y C     9.9400  -17.0800
            2   C8x C     9.9400  -18.4800
            3   C8y C    11.1524  -19.1800
            4   C8y C    12.3649  -18.4800
            5   C8y C    12.3649  -17.0800
            6   C8y C    11.1524  -16.3800
            7   C8x C    13.5773  -19.1800
            8   C8x C    14.7897  -18.4800
            9   C8x C    14.7897  -17.0800
            10  N5x N    13.5773  -16.3800
            11  O1a O    11.1524  -14.9802
            12  X   I     8.7276  -16.3800
            13  X   I    11.1524  -20.5798
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
///
ENTRY       D00582                      Drug
NAME        Sodium stibogluconate (INN);
            Pentostam (TN)
FORMULA     C12H20O17Sb2. 9H2O. 3Na
EXACT_MASS  908.9421
MOL_WEIGHT  910.9038
REMARK      Same as: C07638
            ATC code: P01CB02
EFFICACY    Antiprotozoal
COMMENT     Antimony compound
            Treatment of leishmaniasis
TARGET      protein tyrosine phosphatase [KO:K05697]
DBLINKS     CAS: 16037-91-5
            PubChem: 7847648
            ChEBI: 28148
ATOM        43
            1   C1y C    17.7800  -19.8100
            2   C1y C    17.7800  -21.2100
            3   O2x O    18.9700  -21.9100
            4   Z   Sb   20.2300  -21.2100
            5   O2x O    20.2300  -19.8100
            6   C1y C    18.9700  -19.1100
            7   C6a C    18.9700  -17.7100
            8   O1a O    16.5900  -19.1100
            9   C1c C    16.5900  -21.9100
            10  C1b C    15.4000  -21.2100
            11  O1a O    14.2100  -21.9100
            12  O1a O    16.5900  -23.3100
            13  O2a O    21.8400  -21.9100
            14  Z   Sb   23.1700  -21.2100
            15  O2x O    24.3600  -21.9100
            16  C1y C    25.6200  -21.2100
            17  C1y C    25.6200  -19.8100
            18  C1y C    24.4300  -19.1100
            19  O2x O    23.1700  -19.8100
            20  C1c C    26.8100  -21.9100
            21  C1b C    28.0000  -21.2100
            22  O1a O    29.1900  -21.9100
            23  O1a O    26.8100  -23.3100
            24  O1a O    26.8100  -19.1100
            25  C6a C    24.4300  -17.7100
            26  O6a O    23.2400  -17.0100
            27  O6a O    25.6200  -17.0100
            28  O6a O    17.7800  -17.0100
            29  O6a O    20.1600  -17.0100
            30  O0  O    20.2300  -22.6100
            31  O0  O    23.1700  -22.6100
            32  Z   Na   32.7600  -16.9400
            33  Z   Na   32.7600  -18.2700
            34  Z   Na   32.7600  -19.6700
            35  O0  O    34.3000  -22.4000
            36  O0  O    34.3000  -22.4000
            37  O0  O    34.3000  -22.4000
            38  O0  O    34.3000  -22.4000
            39  O0  O    34.3000  -22.4000
            40  O0  O    34.3000  -22.4000
            41  O0  O    34.3000  -22.4000
            42  O0  O    34.3000  -22.4000
            43  O0  O    34.3000  -22.4000
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     1   8 1 #Down
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Down
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   16  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Up
            25   17  24 1 #Up
            26   18  25 1 #Up
            27   25  26 2
            28   25  27 1
            29    7  28 1
            30    7  29 2
            31    4  30 2
            32   14  31 2
BRACKET     1    32.2000  -23.3100   32.2000  -21.5600
            1    35.2800  -21.5600   35.2800  -23.3100
            1  9
  ORIGINAL  1   37
  REPEAT    1   38  39  40  41  42  43  44  45
///
ENTRY       D00583                      Drug
NAME        Thiotepa (JAN/USP/INN);
            Thioplex (TN);
            Tepadina (TN);
            Rethio (TN)
FORMULA     C6H12N3PS
EXACT_MASS  189.049
MOL_WEIGHT  189.2183
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
               DG01722  Thiotepa type ethylene imine
REMARK      Same as: C07641
            Therapeutic category: 4212
            ATC code: L01AC01
            Product: D00583<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Beta-Thalassemia [DS:H00228]
            Graft rejection [DS:H00083]
            Adenocarcinoma of the breast or ovary [DS:H00031 H00027]
            Papillary carcinoma of the urinary bladder [DS:H00022]
COMMENT     Ethylene imine
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 52-24-4
            PubChem: 7847649
            ChEBI: 9570
            LigandBox: D00583
            NIKKAJI: J2.307H
ATOM        11
            1   P1a P    24.9258  -18.5335
            2   N1y N    26.3230  -18.5335
            3   N1y N    23.5287  -18.5277
            4   N1y N    24.9200  -17.1364
            5   S0  S    24.9200  -19.9365
            6   C1x C    27.5332  -19.2350
            7   C1x C    27.5272  -17.8320
            8   C1x C    22.3128  -17.8262
            9   C1x C    22.3185  -19.2350
            10  C1x C    25.6098  -15.9203
            11  C1x C    24.2068  -15.8680
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    6   7 1
            12    8   9 1
            13   10  11 1
///
ENTRY       D00584                      Drug
NAME        Fluorouracil (JP18/USP/INN);
            5-FU (TN);
            Adrucil (TN);
            Carac (TN);
            Fluoroplex (TN)
FORMULA     C4H3FN2O2
EXACT_MASS  130.0179
MOL_WEIGHT  130.0772
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
            Metabolizing enzyme substrate
             DG02984  DPYD substrate
REMARK      Same as: C07649
            Therapeutic category: 4223
            ATC code: L01BC02
            Chemical structure group: DG00687
            Product (DG00687): D00584<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Superficial basal cell carcinomas [DS:H00039]
COMMENT     Fluorouracil exerts its anticancer effects through inhibition of thymidylate synthase (TYMS) and misincorporation of its metabolites into RNA and DNA in place of uracil or thymine.
TARGET      TYMS [HSA:7298] [KO:K00560]
METABOLISM  Enzyme: DPYD [HSA:1806]
INTERACTION  
DBLINKS     CAS: 51-21-8
            PubChem: 7847650
            ChEBI: 46345
            PDB-CCD: URF
            LigandBox: D00584
            NIKKAJI: J4.489J
ATOM        9
            1   C8y C    20.7957  -18.3013
            2   C8y C    19.5791  -19.0057
            3   N4x N    22.0068  -19.0057
            4   O5x O    20.7843  -16.8981
            5   C8x C    19.5791  -20.4030
            6   X   F    18.3622  -18.3013
            7   C8y C    22.0068  -20.4030
            8   N4x N    20.7957  -21.1017
            9   O5x O    23.2061  -21.1017
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       D00585                      Drug
NAME        Mifepristone (JAN/USAN/INN);
            Korlym (TN);
            Mifeprex (TN)
FORMULA     C29H35NO2
EXACT_MASS  429.2668
MOL_WEIGHT  429.5937
CLASS       Hormonal agent
             DG01667  Progesterone receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C07652
            ATC code: G03XB01
            Product: D00585<US>
EFFICACY    Abortifacient, Contraceptive, Progesterone receptor antagonist
COMMENT     Treatment of gynecological disorders
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 84371-65-3
            PubChem: 7847651
            ChEBI: 50692
            PDB-CCD: 486
            LigandBox: D00585
            NIKKAJI: J23.743D
ATOM        32
            1   C2y C    24.5408  -18.3925
            2   C1y C    25.7249  -19.0925
            3   C1y C    24.5467  -17.0217
            4   C2y C    23.3450  -19.0808
            5   C1y C    26.9791  -18.4099
            6   C1x C    25.7249  -20.4632
            7   C1x C    25.7483  -16.3508
            8   C8y C    23.3683  -16.3275
            9   C2y C    23.3392  -20.4515
            10  C1x C    22.1551  -18.3867
            11  C1z C    26.9267  -17.0451
            12  C1x C    29.2774  -18.4392
            13  C1x C    24.5234  -21.1458
            14  C8x C    23.3859  -14.9625
            15  C8x C    22.1725  -17.0101
            16  C2x C    22.1551  -21.1399
            17  C1x C    20.9650  -19.0808
            18  C1z C    28.1225  -16.3799
            19  C1a C    26.9500  -15.7500
            20  C1x C    29.2950  -17.0742
            21  C8x C    22.1959  -14.2625
            22  C8x C    20.9884  -16.3158
            23  C5x C    20.9650  -20.4515
            24  C3b C    29.2483  -15.6801
            25  C8y C    21.0000  -14.9451
            26  O5x O    19.7751  -21.1399
            27  C3b C    30.4208  -14.9625
            28  N1c N    19.8159  -14.2392
            29  C1a C    31.5932  -14.2392
            30  C1a C    19.8276  -12.8684
            31  C1a C    18.6201  -14.9217
            32  O1a O    28.1225  -14.8399
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1 #Down
            24   21  25 2
            25   23  26 2
            26   24  27 3
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    7  11 1
            32    9  13 1
            33   17  23 1
            34   18  20 1
            35   22  25 1
            36   18  32 1 #Up
///
ENTRY       D00586                      Drug
NAME        Flutamide (JP18/USP/INN);
            Eulexin (TN)
FORMULA     C11H11F3N2O3
EXACT_MASS  276.0722
MOL_WEIGHT  276.2119
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
REMARK      Same as: C07653
            Therapeutic category: 4291
            ATC code: L02BB01
            Product: D00586<JP/US>
EFFICACY    Antineoplastic, Androgen receptor antagonist
  DISEASE   Prostate Carcinoma [DS:H00024]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 13311-84-7
            PubChem: 7847652
            ChEBI: 5132
            LigandBox: D00586
            NIKKAJI: J8.099C
ATOM        19
            1   C8x C    37.5200  -20.3000
            2   C8y C    38.7100  -19.6700
            3   C8x C    36.2600  -19.6700
            4   C8y C    38.7100  -18.2700
            5   N2b N    39.9000  -20.3000 #+
            6   C8y C    36.2600  -18.2700
            7   C8x C    37.5200  -17.5700
            8   O3a O    39.9000  -21.7000
            9   O3a O    41.1600  -19.6000 #-
            10  N1b N    35.0700  -17.5700
            11  C5a C    33.8800  -18.2700
            12  C1c C    32.6900  -17.5700
            13  O5a O    33.8800  -19.6000
            14  C1a C    31.4300  -18.2700
            15  C1a C    32.6900  -16.1700
            16  C1d C    39.9253  -17.5749
            17  X   F    41.1377  -16.8749
            18  X   F    39.2253  -16.3625
            19  X   F    40.6253  -18.7874
BOND        19
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15    6   7 1
            16    4  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
///
ENTRY       D00587                      Drug
NAME        Sulfadiazine (JAN/USP/INN);
            Sulfapyrimidine;
            Sulfadiazine (TN)
FORMULA     C10H10N4O2S
EXACT_MASS  250.0524
MOL_WEIGHT  250.277
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01785  Intermediate-acting sulfonamide
REMARK      Same as: C07658
            ATC code: J01EC02
            Chemical structure group: DG00599
            Product (DG00599): D00587<US> D00433<JP/US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
  DISEASE   Chancroid [DS:H00305]
            Trachoma [DS:H00439]
            Nocardiosis [DS:H00345]
            Toxoplasmosis encephalitis [DS:H00435]
            Malaria [DS:H00361]
            Meningococcal meningitis [DS:H00314]
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 68-35-9
            PubChem: 7847653
            ChEBI: 9328
            LigandBox: D00587
            NIKKAJI: J1.418D
ATOM        17
            1   C8y C    25.0333  -17.0983
            2   S4a S    26.2436  -16.3966
            3   C8x C    25.0392  -18.4959
            4   C8x C    23.8288  -16.3966
            5   N1b N    27.4540  -17.0983
            6   O3c O    27.2259  -15.4086
            7   O3c O    25.2439  -15.4086
            8   C8x C    23.8288  -19.1976
            9   C8x C    22.6184  -17.0866
            10  C8y C    28.6703  -16.3966
            11  C8y C    22.6125  -18.4959
            12  N5x N    28.7344  -14.9935
            13  N5x N    29.8748  -17.0983
            14  N1a N    21.4021  -19.1916
            15  C8x C    29.8748  -14.2918
            16  C8x C    31.0851  -16.4026
            17  C8x C    31.0909  -14.9935
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
///
ENTRY       D00588                      Drug
NAME        Levofloxacin (USP);
            Levofloxacin hydrate (JP18);
            Levofloxacin hemihydrate;
            Iquix (TN);
            Levaquin (TN);
            Quixin (TN)
FORMULA     (C18H20FN3O4)2. H2O
EXACT_MASS  740.2981
MOL_WEIGHT  740.7503
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
             DG01966  Antitubercular
            Transporter substrate
             DG02857  SLCO1A2 substrate
REMARK      Therapeutic category: 1319 6241
            ATC code: J01MA12 S01AE05
            Chemical structure group: DG00624
            Product (DG00624): D00588<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Inhalational anthrax [DS:H00328]
            Plague [DS:H00297]
            Uncomplicated urinary tract infections [DS:H01176]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
METABOLISM  Transporter: SLCO1A2 [HSA:6579]
INTERACTION  
DBLINKS     CAS: 138199-71-0
            PubChem: 7847654
            LigandBox: D00588
ATOM        53
            1   C8y C    25.5128  -19.2413
            2   C8y C    24.2948  -19.9406
            3   C8y C    25.5070  -17.8485
            4   N4y N    26.7249  -19.9406
            5   C8y C    23.0828  -19.2354
            6   O2x O    24.2948  -21.3449
            7   C8y C    26.7133  -17.1434
            8   C8x C    24.3007  -17.1318
            9   C8x C    27.9312  -19.2354
            10  C1y C    26.7249  -21.3449
            11  N1y N    21.8590  -19.9406
            12  C8y C    23.0828  -17.8311
            13  C1x C    25.5128  -22.0383
            14  C8y C    27.9312  -17.8368
            15  O5x O    26.7074  -15.7506
            16  C1a C    27.9312  -22.0442
            17  C1x C    21.8532  -21.3449
            18  C1x C    20.6470  -19.2296
            19  X   F    21.8590  -17.1434
            20  C6a C    29.1316  -17.1434
            21  C1x C    20.6353  -22.0325
            22  C1x C    19.4407  -19.9289
            23  O6a O    30.3378  -17.8427
            24  O6a O    29.1258  -15.7448
            25  N1y N    19.4290  -21.3333
            26  C1a C    18.2111  -22.0325
            27  O0  O    34.9829  -18.9205
            28  C8y C    25.5128  -19.2413
            29  C8y C    24.2948  -19.9406
            30  C8y C    23.0828  -19.2354
            31  N1y N    21.8590  -19.9406
            32  C1x C    21.8532  -21.3449
            33  C1x C    20.6353  -22.0325
            34  N1y N    19.4290  -21.3333
            35  C1a C    18.2111  -22.0325
            36  C1x C    19.4407  -19.9289
            37  C1x C    20.6470  -19.2296
            38  C8y C    23.0828  -17.8311
            39  C8x C    24.3007  -17.1318
            40  C8y C    25.5070  -17.8485
            41  C8y C    26.7133  -17.1434
            42  C8y C    27.9312  -17.8368
            43  C8x C    27.9312  -19.2354
            44  N4y N    26.7249  -19.9406
            45  C1y C    26.7249  -21.3449
            46  C1x C    25.5128  -22.0383
            47  O2x O    24.2948  -21.3449
            48  C1a C    27.9312  -22.0442
            49  C6a C    29.1316  -17.1434
            50  O6a O    30.3378  -17.8427
            51  O6a O    29.1258  -15.7448
            52  O5x O    26.7074  -15.7506
            53  X   F    21.8590  -17.1434
BOND        58
            1    25  26 1
            2     8  12 2
            3     9  14 2
            4    10  13 1
            5    22  25 1
            6     1   2 1
            7     1   3 2
            8     1   4 1
            9     2   5 2
            10    2   6 1
            11    3   7 1
            12    3   8 1
            13    4   9 1
            14    4  10 1
            15    5  11 1
            16    5  12 1
            17    6  13 1
            18    7  14 1
            19    7  15 2
            20   10  16 1 #Up
            21   11  17 1
            22   11  18 1
            23   12  19 1
            24   14  20 1
            25   17  21 1
            26   18  22 1
            27   20  23 1
            28   20  24 2
            29   21  25 1
            30   34  35 1
            31   39  38 2
            32   43  42 2
            33   45  46 1
            34   36  34 1
            35   28  29 1
            36   28  40 2
            37   28  44 1
            38   29  30 2
            39   29  47 1
            40   40  41 1
            41   40  39 1
            42   44  43 1
            43   44  45 1
            44   30  31 1
            45   30  38 1
            46   47  46 1
            47   41  42 1
            48   41  52 2
            49   45  48 1 #Up
            50   31  32 1
            51   31  37 1
            52   38  53 1
            53   42  49 1
            54   32  33 1
            55   37  36 1
            56   49  50 1
            57   49  51 2
            58   33  34 1
BRACKET     1    16.7300  -23.0300   16.7300  -15.1200
            1    31.5700  -15.1200   31.5700  -23.0300
            1  2
  ORIGINAL  1    1   2   5  11  17  21  25  26  22  18  12   8   3   7  14   9
            1    4  10  13   6  16  20  23  24  15  19
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46  47  48  49  50  51  52  53
///
ENTRY       D00589                      Drug
NAME        Gatifloxacin (USAN);
            Gatifloxacin hydrate (JP18);
            GFLX;
            Gatiflo (TN);
            Tequin (TN);
            Zymar (TN);
            Zymaxid (TN)
FORMULA     (C19H22FN3O4)2. 3H2O
EXACT_MASS  804.3506
MOL_WEIGHT  804.834
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 1319
            ATC code: J01MA16 S01AE06
            Chemical structure group: DG00628
            Product (DG00628): D08011<US> D00589<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Bacterial conjunctivitis [DS:H01366]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 180200-66-2
            PubChem: 7847655
            LigandBox: D00589
            NIKKAJI: J644.156D
ATOM        57
            1   C8y C    19.7210  -14.3186
            2   N4y N    20.9389  -15.0120
            3   C8y C    19.7093  -12.9257
            4   C8y C    18.5145  -15.0296
            5   C1y C    20.9272  -16.4167
            6   C8x C    22.1396  -14.2952
            7   C8y C    20.9098  -12.2204
            8   C8x C    18.4969  -12.2263
            9   C8y C    17.3022  -14.3419
            10  O2a O    18.4969  -16.4401
            11  C1x C    21.6266  -17.6348
            12  C1x C    20.2163  -17.6232
            13  C8y C    22.1279  -12.9024
            14  O5x O    20.8982  -10.8159
            15  C8y C    17.2964  -12.9315
            16  N1y N    16.1714  -15.1169
            17  C1a C    17.5062  -17.4366
            18  C6a C    23.3344  -12.2030
            19  X   F    16.0783  -12.2380
            20  C1x C    16.1714  -16.5155
            21  C1x C    14.9592  -14.4233
            22  O6a O    24.5465  -12.9081
            23  O6a O    23.3284  -10.8042
            24  C1y C    14.9650  -17.2208
            25  C1x C    13.7469  -15.1169
            26  N1x N    13.7469  -16.5155
            27  C1a C    14.9475  -18.6196
            28  O0  O    29.5155  -15.4314
            29  C8y C    19.7210  -14.3186
            30  N4y N    20.9389  -15.0120
            31  C1y C    20.9272  -16.4167
            32  C1x C    21.6266  -17.6348
            33  C1x C    20.2163  -17.6232
            34  C8x C    22.1396  -14.2952
            35  C8y C    22.1279  -12.9024
            36  C6a C    23.3344  -12.2030
            37  O6a O    24.5465  -12.9081
            38  O6a O    23.3284  -10.8042
            39  C8y C    20.9098  -12.2204
            40  C8y C    19.7093  -12.9257
            41  C8x C    18.4969  -12.2263
            42  C8y C    17.2964  -12.9315
            43  C8y C    17.3022  -14.3419
            44  C8y C    18.5145  -15.0296
            45  O2a O    18.4969  -16.4401
            46  C1a C    17.5062  -17.4366
            47  N1y N    16.1714  -15.1169
            48  C1x C    16.1714  -16.5155
            49  C1y C    14.9650  -17.2208
            50  N1x N    13.7469  -16.5155
            51  C1x C    13.7469  -15.1169
            52  C1x C    14.9592  -14.4233
            53  C1a C    14.9475  -18.6196
            54  X   F    16.0783  -12.2380
            55  O5x O    20.8982  -10.8159
            56  O0  O    29.5155  -15.4314
            57  O0  O    29.5155  -15.4314
BOND        60
            1     9  15 2
            2    11  12 1
            3    25  26 1
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    4  10 1
            13    5  11 1
            14    5  12 1
            15    6  13 2
            16    7  14 2
            17    8  15 1
            18    9  16 1
            19   10  17 1
            20   13  18 1
            21   15  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 2
            26   20  24 1
            27   21  25 1
            28   24  26 1
            29   24  27 1
            30    7  13 1
            31   43  42 2
            32   32  33 1
            33   51  50 1
            34   29  30 1
            35   29  40 1
            36   29  44 2
            37   30  31 1
            38   30  34 1
            39   40  39 1
            40   40  41 2
            41   44  43 1
            42   44  45 1
            43   31  32 1
            44   31  33 1
            45   34  35 2
            46   39  55 2
            47   41  42 1
            48   43  47 1
            49   45  46 1
            50   35  36 1
            51   42  54 1
            52   47  48 1
            53   47  52 1
            54   36  37 1
            55   36  38 2
            56   48  49 1
            57   52  51 1
            58   49  50 1
            59   49  53 1
            60   39  35 1
BRACKET     1    12.5300  -20.0900   12.5300   -9.7300
            1    25.8300   -9.7300   25.8300  -20.0900
            1  2
  ORIGINAL  1    1   2   5  11  12   6  13  18  22  23   7   3   8  15   9   4
            1   10  17  16  20  24  26  25  21  27  19  14
  REPEAT    1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51  52  53  54  55
            2    27.8600  -16.5900   27.8600  -14.4900
            2    30.2400  -14.4900   30.2400  -16.5900
            2  3
  ORIGINAL  2   28
  REPEAT    2   56  57
///
ENTRY       D00590                      Drug
NAME        Sparfloxacin (JAN/USAN/INN);
            Zagam (TN)
  ABBR      SPX
FORMULA     C19H22F2N4O3
EXACT_MASS  392.166
MOL_WEIGHT  392.3998
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C07662
            ATC code: J01MA09
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 110871-86-8
            PubChem: 7847656
            ChEBI: 9212
            LigandBox: D00590
            NIKKAJI: J324.247A
ATOM        28
            1   C8y C    26.0849  -16.6263
            2   C8y C    26.1375  -15.2275
            3   N4y N    27.3731  -17.3141
            4   C8y C    24.9428  -17.3375
            5   C8y C    27.3440  -14.5222
            6   C8y C    24.9312  -14.5339
            7   C1y C    27.3614  -18.7246
            8   C8x C    28.5739  -16.6030
            9   C8y C    23.7246  -16.6437
            10  X   F    24.9312  -18.7420
            11  C8y C    28.5622  -15.2042
            12  O5x O    27.3790  -13.1236
            13  C8y C    23.7189  -15.2392
            14  N1a N    24.9138  -13.1353
            15  C1x C    28.0492  -19.9427
            16  C1x C    26.6447  -19.9251
            17  C6a C    29.7626  -14.5107
            18  X   F    22.5008  -14.5456
            19  O6a O    30.9691  -15.2159
            20  O6a O    29.7509  -13.1120
            21  N1y N    22.5208  -17.3469
            22  C1x C    21.2917  -16.6454
            23  C1y C    20.0833  -17.3513
            24  N1x N    20.0904  -18.7507
            25  C1y C    21.3196  -19.4521
            26  C1x C    22.5279  -18.7462
            27  C1a C    21.3263  -20.8301
            28  C1a C    18.8612  -16.6540
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   11  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 2
            20    8  11 2
            21    9  13 1
            22   15  16 1
            23    9  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1 #Up
            31   23  28 1 #Up
///
ENTRY       D00591                      Drug
NAME        Ethionamide (JP18/USP/INN);
            Trecator (TN)
  ABBR      ETO
FORMULA     C8H10N2S
EXACT_MASS  166.0565
MOL_WEIGHT  166.2434
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01788  Thiocarbamide derivative
REMARK      Same as: C07665
            Therapeutic category: 6224
            ATC code: J04AD03
            Product: D00591<JP/US>
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Thiocarbamide derivative
INTERACTION  
DBLINKS     CAS: 536-33-4
            PubChem: 7847657
            ChEBI: 4885
            PDB-CCD: 1JA
            LigandBox: D00591
            NIKKAJI: J2.066D
ATOM        11
            1   C8y C    22.9768  -17.0041
            2   C8x C    21.7643  -17.7035
            3   C8x C    22.9768  -15.6052
            4   C2c C    24.1833  -17.7035
            5   C8y C    20.5461  -17.0041
            6   C8x C    21.7643  -14.9000
            7   N1a N    25.3897  -17.0041
            8   S0  S    24.1717  -19.1024
            9   N5x N    20.5461  -15.6052
            10  C1b C    19.3338  -17.7035
            11  C1a C    18.1213  -17.0041
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11    6   9 2
///
ENTRY       D00592                      Drug
NAME        Dapsone (USP);
            Diaphenylsulfone (JAN);
            Aczone (TN)
FORMULA     C12H12N2O2S
EXACT_MASS  248.0619
MOL_WEIGHT  248.3009
CLASS       Metabolizing enzyme substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07666
            Therapeutic category: 2699 6231
            ATC code: D10AX05 J04BA02
            Product: D00592<JP/US>
EFFICACY    Antibacterial (leprostatic)
  DISEASE   Acne vulgaris [DS:H01445]
            Dermatitis herpetiformis [DS:H01362]
            Leprosy [DS:H00344]
COMMENT     Diaminodiphenylsulfone derivative
            Individuals with glucose-6-phosphate dehydrogenase (G6PD) deficiency [DS:H00668] are more prone to hemolysis with the use of Dapsone.
            Suppression of dermatitis herpetiformis
TARGET      dihydropteroate synthase [KO:K00796]
METABOLISM  Enzyme: CYP2E1 [HSA:1571], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 80-08-0
            PubChem: 7847658
            ChEBI: 4325
            LigandBox: D00592
            NIKKAJI: J4.247A
ATOM        17
            1   S4a S    21.9800  -14.6136
            2   C8y C    23.1922  -15.3246
            3   C8y C    20.7736  -15.3187
            4   O3c O    20.9776  -13.6228
            5   O3c O    22.9708  -13.6228
            6   C8x C    24.4045  -14.6195
            7   C8x C    23.1922  -16.7234
            8   C8x C    19.5614  -14.6136
            9   C8x C    20.7736  -16.7175
            10  C8x C    25.6050  -15.3187
            11  C8x C    24.4045  -17.4168
            12  C8x C    18.3433  -15.3187
            13  C8x C    19.5614  -17.4168
            14  C8y C    25.6167  -16.7234
            15  C8y C    18.3433  -16.7175
            16  N1a N    26.8174  -17.4285
            17  N1a N    17.1369  -17.4168
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1
///
ENTRY       D00593                      Drug
NAME        Glimepiride (JP18/USP/INN);
            Amaryl (TN)
FORMULA     C24H34N4O5S
EXACT_MASS  490.225
MOL_WEIGHT  490.6156
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C07669
            Therapeutic category: 3961
            ATC code: A10BB12
            Product: D00593<JP/US>
            Product (mixture): D09848<JP/US>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 93479-97-1
            PubChem: 7847659
            ChEBI: 5383
            PDB-CCD: GMR
            LigandBox: D00593
            NIKKAJI: J35.096F
ATOM        34
            1   N1y N    11.7600  -17.3600
            2   C5x C    10.5700  -16.5900
            3   C1x C    11.3400  -18.7600
            4   C5a C    12.9500  -16.6600
            5   C2y C     9.4500  -17.4300
            6   O5x O    10.5700  -15.2600
            7   C2y C     9.8700  -18.7600
            8   N1b N    14.2100  -17.4300
            9   O5a O    12.9500  -15.2600
            10  C1b C     8.3300  -16.8000
            11  C1a C     9.1000  -19.8800
            12  C1b C    15.4000  -16.7300
            13  C1a C     7.2800  -17.4300
            14  C1b C    16.5900  -17.4300
            15  C8y C    17.8500  -16.7300
            16  C8x C    17.8500  -15.2600
            17  C8x C    19.0400  -17.4300
            18  C8x C    19.0400  -14.5600
            19  C8x C    20.3000  -16.7300
            20  C8y C    20.3000  -15.2600
            21  S4a S    21.4900  -14.5600
            22  N1b N    22.7500  -15.2600
            23  C5a C    23.9400  -14.5600
            24  N1b N    25.1300  -15.2600
            25  O5a O    23.9400  -13.1600
            26  C1y C    26.3900  -14.5600
            27  C1x C    26.3900  -13.1600
            28  C1x C    27.5800  -15.2600
            29  C1x C    27.5800  -12.4600
            30  C1x C    28.8400  -14.5600
            31  C1y C    28.8400  -13.1600
            32  C1a C    30.0300  -12.4600
            33  O3c O    22.1900  -13.3476
            34  O3c O    20.7900  -13.3476
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32    5   7 2
            33   19  20 1
            34   30  31 1
            35   21  33 2
            36   21  34 2
///
ENTRY       D00594                      Drug
NAME        Repaglinide (JAN/USP/INN);
            Prandin (TN);
            Surepost (TN)
FORMULA     C27H36N2O4
EXACT_MASS  452.2675
MOL_WEIGHT  452.5857
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01735  Glinide
             DG02044  Hypoglycemic agent
              DG01735  Glinide
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07670
            Therapeutic category: 3969
            ATC code: A10BX02
            Product: D00594<JP/US>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Glinide derivative
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 135062-02-1
            PubChem: 7847660
            ChEBI: 8805
            PDB-CCD: BJX
            LigandBox: D00594
            NIKKAJI: J555.407A
ATOM        33
            1   C8y C    29.5484  -19.4440
            2   C8y C    29.5543  -20.8486
            3   N1y N    28.3361  -18.7446
            4   C8x C    30.7608  -18.7446
            5   C1c C    28.3478  -21.5481
            6   C8x C    30.7608  -21.5423
            7   C1x C    28.3361  -17.3457
            8   C1x C    27.1296  -19.4497
            9   C8x C    31.9790  -19.4440
            10  N1b N    27.1296  -20.8486
            11  C1b C    28.3478  -22.9469
            12  C8x C    31.9790  -20.8486
            13  C1x C    27.1238  -16.6520
            14  C1x C    25.9114  -18.7503
            15  C5a C    25.9173  -21.5481
            16  C1c C    29.5543  -23.6521
            17  C1x C    25.9114  -17.3514
            18  C1b C    24.7049  -20.8486
            19  O5a O    25.9173  -22.9469
            20  C1a C    29.5543  -25.0569
            21  C1a C    30.7666  -22.9469
            22  C8y C    23.4867  -21.5481
            23  C8x C    22.2744  -20.8486
            24  C8x C    23.4867  -22.9469
            25  C8y C    21.0679  -21.5538
            26  C8x C    22.2744  -23.6521
            27  C8y C    21.0562  -22.9469
            28  O2a O    19.8556  -20.8603
            29  C6a C    19.8497  -23.6521
            30  C1b C    18.6432  -21.5538
            31  O6a O    18.6375  -22.9410
            32  O6a O    19.9140  -25.0510
            33  C1a C    17.4309  -20.8603
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   18  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33    9  12 2
            34   14  17 1
            35   26  27 1
///
ENTRY       D00595                      Drug
NAME        Buformin (USAN/INN)
FORMULA     C6H15N5
EXACT_MASS  157.1327
MOL_WEIGHT  157.2168
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
REMARK      Same as: C07674
            ATC code: A10BA03
            Chemical structure group: DG00114
            Product (DG00114): D02206<JP>
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     Biguanide
TARGET      AMPK (PRKAA) [HSA:5562 5563] [KO:K07198]
INTERACTION  
DBLINKS     CAS: 692-13-7
            PubChem: 7847661
            ChEBI: 3209
            PDB-CCD: BFR
            LigandBox: D00595
            NIKKAJI: J9.453F
ATOM        11
            1   N1b N    21.2128  -16.3163
            2   C2c C    19.9976  -17.0197
            3   C1b C    22.4221  -17.0197
            4   N1b N    18.7881  -16.3163
            5   N2a N    19.9976  -18.4210
            6   C1b C    23.6372  -16.3163
            7   C2c C    17.5788  -17.0197
            8   C1b C    24.8465  -17.0197
            9   N1a N    16.3695  -16.3163
            10  N2a N    17.5788  -18.4210
            11  C1a C    26.0501  -16.3163
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
///
ENTRY       D00596                      Drug
NAME        Rosiglitazone maleate (JAN/USP);
            Avandia (TN)
FORMULA     C18H19N3O3S. C4H4O4
EXACT_MASS  473.1257
MOL_WEIGHT  473.4989
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
REMARK      ATC code: A10BG02
            Chemical structure group: DG00116
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 155141-29-0
            PubChem: 7847662
            ChEBI: 8892
            LigandBox: D00596
ATOM        33
            1   C1y C    36.8941  -13.6110
            2   C1b C    35.6829  -12.9146
            3   S2x S    38.2201  -13.1736
            4   C5x C    36.9094  -15.0237
            5   C8y C    34.4717  -13.6110
            6   C5x C    39.0590  -14.2996
            7   N1x N    38.2452  -15.4388
            8   O5x O    35.7838  -15.8568
            9   C8x C    33.2605  -12.9146
            10  C8x C    34.4717  -15.0153
            11  O5x O    40.4533  -14.2854
            12  C8x C    32.0493  -13.6110
            13  C8x C    33.2605  -15.7115
            14  C8y C    32.0493  -15.0153
            15  O2a O    30.8323  -15.7115
            16  C1b C    29.6211  -15.0153
            17  C1b C    28.4099  -15.7115
            18  N1c N    27.1987  -15.0153
            19  C8y C    25.9875  -15.7115
            20  C1a C    27.1987  -13.6110
            21  C8x C    25.9933  -17.1217
            22  N5x N    24.7763  -15.0211
            23  C8x C    24.7763  -17.8179
            24  C8x C    23.5651  -15.7174
            25  C8x C    23.5651  -17.1217
            26  C6a C    34.3185  -20.2162
            27  C2b C    33.6434  -19.0515
            28  O6a O    33.7189  -21.4564
            29  O6a O    35.6691  -20.2099
            30  C2b C    32.0265  -19.0577
            31  C6a C    31.3575  -20.2285
            32  O6a O    30.0069  -20.2285
            33  O6a O    32.0390  -21.4625
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25    6   7 1
            26   13  14 1
            27   24  25 2
            28   26  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 2
            32   30  31 1
            33   31  32 1
            34   31  33 2
///
ENTRY       D00597                      Drug
NAME        Acebutolol hydrochloride (JP18/USP);
            Sectral (TN)
FORMULA     C18H28N2O4. HCl
EXACT_MASS  372.1816
MOL_WEIGHT  372.8869
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C07677
            Therapeutic category: 2123
            ATC code: C07AB04
            Chemical structure group: DG00314
            Product (DG00314): D00597<US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 34381-68-5
            PubChem: 7847663
            ChEBI: 2380
            LigandBox: D00597
            NIKKAJI: J365.005G
ATOM        25
            1   C8y C    21.9841  -14.0731
            2   C8y C    20.7938  -14.7732
            3   C8x C    23.2443  -14.7732
            4   O2a O    21.9841  -12.6728
            5   C8x C    20.7938  -16.1735
            6   C5a C    19.5336  -14.0731
            7   C8x C    23.2443  -16.1035
            8   C1b C    23.1743  -11.9727
            9   C8y C    22.0541  -16.8737
            10  C1a C    18.3433  -14.7732
            11  O5a O    19.5336  -12.6728
            12  C1c C    24.3646  -12.6028
            13  N1b N    22.0541  -18.2740
            14  C1b C    25.6248  -11.9026
            15  O1a O    24.3646  -14.0031
            16  C5a C    20.8638  -18.9741
            17  N1b N    26.8151  -12.6028
            18  C1b C    19.6036  -18.2740
            19  O5a O    20.8638  -20.3744
            20  C1c C    28.0053  -11.9026
            21  C1b C    18.4133  -19.0441
            22  C1a C    29.2656  -12.5328
            23  C1a C    28.0053  -10.5024
            24  C1a C    17.2231  -18.3440
            25  X   Cl   31.9262  -16.3136
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2
///
ENTRY       D00598                      Drug
NAME        Betaxolol hydrochloride (JP18/USP);
            Betoptic (TN);
            Kerlone (TN)
FORMULA     C18H29NO3. HCl
EXACT_MASS  343.1914
MOL_WEIGHT  343.8887
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319 2149
            ATC code: C07AB05 S01ED02
            Chemical structure group: DG00315
            Product (DG00315): D00598<JP/US>
EFFICACY    Antiglaucoma, Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Chronic open-angle glaucoma [DS:H00612]
            Hypertension [DS:H01633]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 63659-19-8
            PubChem: 7847664
            ChEBI: 643228
            LigandBox: D00598
            NIKKAJI: J277.867J
ATOM        23
            1   O2a O    18.6200  -17.2900
            2   C1b C    19.8100  -16.5900
            3   C1c C    21.0700  -17.2900
            4   C1b C    22.2600  -16.5900
            5   O1a O    21.0700  -18.6900
            6   N1b N    23.4500  -17.2900
            7   C1c C    24.7100  -16.5900
            8   C1a C    25.9000  -17.2900
            9   C1a C    24.7100  -15.1900
            10  C8y C    18.6200  -18.6900
            11  C8x C    17.4300  -19.3900
            12  C8x C    17.4300  -20.7900
            13  C8y C    18.6200  -21.4900
            14  C8x C    19.8100  -20.7900
            15  C8x C    19.8100  -19.3900
            16  C1b C    18.6200  -22.8900
            17  C1b C    17.4300  -23.6600
            18  O2a O    16.2400  -22.9600
            19  C1b C    15.0500  -23.6600
            20  C1y C    13.7900  -23.0300
            21  C1x C    12.3900  -23.0300
            22  C1x C    13.0900  -21.8400
            23  X   Cl   25.7680  -23.2778
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   21  20 1
            22   22  21 1
            23   22  20 1
///
ENTRY       D00599                      Drug
NAME        Carteolol hydrochloride (JP18/USP);
            Cartrol (TN);
            Ocupress (TN)
FORMULA     C16H24N2O3. HCl
EXACT_MASS  328.1554
MOL_WEIGHT  328.8343
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1319 2123 2149
            ATC code: C07AA15 S01ED05
            Chemical structure group: DG00308
            Product (DG00308): D00599<JP/US>
            Product (mixture): D10804<JP>
EFFICACY    Antiglaucoma, Antiarrhythmic, Antihypertensive, beta-Adrenergic receptor antagonist
  DISEASE   Chronic open-angle glaucoma [DS:H00612]
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 51781-21-6
            PubChem: 7847665
            ChEBI: 3438
            LigandBox: D00599
            NIKKAJI: J299.331G
ATOM        22
            1   X   Cl   34.1717  -16.9041
            2   C1x C    24.1844  -15.2181
            3   C5x C    24.1844  -16.6229
            4   N1x N    25.4010  -17.3254
            5   C8y C    26.6177  -16.6229
            6   C8y C    26.6177  -15.2181
            7   C1x C    25.4010  -14.5157
            8   C8x C    27.8343  -17.3254
            9   C8x C    29.0509  -16.6229
            10  C8x C    29.0509  -15.2181
            11  C8y C    27.8343  -14.5157
            12  O5x O    22.9678  -17.3254
            13  O2a O    27.8343  -13.1108
            14  C1b C    29.0530  -12.4072
            15  C1c C    30.2536  -13.1006
            16  C1b C    31.4445  -12.4130
            17  O1a O    30.2537  -14.5154
            18  N1b N    32.6401  -13.1036
            19  C1d C    33.8337  -12.4145
            20  C1a C    35.0333  -11.7219
            21  C1a C    34.5265  -13.6153
            22  C1a C    33.1223  -11.1820
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    3  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
///
ENTRY       D00600                      Drug
NAME        Labetalol hydrochloride (JP18/USP);
            Normodyne (TN);
            Trandate (TN)
FORMULA     C19H24N2O3. HCl
EXACT_MASS  364.1554
MOL_WEIGHT  364.8664
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Therapeutic category: 2149
            ATC code: C07AG01
            Chemical structure group: DG00320
            Product (DG00320): D08106<US> D00600<JP/US>
EFFICACY    Antihypertensive, alpha1/beta-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 32780-64-6
            PubChem: 7847666
            ChEBI: 6344
            LigandBox: D00600
            NIKKAJI: J321.626H
ATOM        25
            1   C8y C    13.1600  -15.8200
            2   C8y C    13.1600  -14.4200
            3   C8x C    14.3500  -13.7200
            4   C8x C    15.6100  -14.4200
            5   C8y C    15.6100  -15.8200
            6   C8x C    14.3500  -16.5200
            7   C1c C    16.8000  -16.5200
            8   C1b C    18.0600  -15.8200
            9   N1b N    19.2500  -16.5200
            10  C1c C    20.4400  -15.8200
            11  C1b C    21.7000  -16.5200
            12  C1b C    22.8900  -15.8200
            13  C8y C    24.0800  -16.5200
            14  C5a C    11.9700  -16.5200
            15  N1a N    10.7800  -15.8200
            16  O5a O    11.9700  -17.9200
            17  O1a O    11.9700  -13.7200
            18  O1a O    16.8000  -17.9200
            19  C1a C    20.4400  -14.4200
            20  C8x C    25.3400  -15.8200
            21  C8x C    26.5300  -16.5200
            22  C8x C    26.5300  -17.9200
            23  C8x C    25.3400  -18.6200
            24  C8x C    24.0800  -17.9200
            25  X   Cl   25.6900  -13.6500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1
            19   10  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1
///
ENTRY       D00601                      Drug
NAME        Metoprolol tartrate (JP18/USP);
            Lopressor (TN)
FORMULA     (C15H25NO3)2. C4H6O6
EXACT_MASS  684.3833
MOL_WEIGHT  684.8146
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2123 2149
            ATC code: C07AB02
            Chemical structure group: DG00313
            Product (DG00313): D00601<JP/US> D00635<US>
            Product (mixture): D10273<US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
            Angina pectoris [DS:H01632]
            Myocardial infarction [DS:H01730]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 56392-17-7
            PubChem: 7847667
            ChEBI: 6906
            LigandBox: D00601
            NIKKAJI: J523.393C
ATOM        48
            1   C1c C    28.6300  -22.7500
            2   C1c C    29.8900  -22.0500
            3   C6a C    27.4400  -22.0500
            4   O1a O    28.6300  -24.1500
            5   C6a C    31.0800  -22.7500
            6   O1a O    29.8900  -20.6500
            7   O6a O    26.2500  -22.7500
            8   O6a O    27.4400  -20.6500
            9   O6a O    32.2700  -22.0500
            10  O6a O    31.0800  -24.1500
            11  O2a O    14.6300  -19.8800
            12  C1b C    15.8200  -19.1800
            13  C1c C    17.0100  -19.8800
            14  C1b C    18.2000  -19.1800
            15  O1a O    17.0100  -21.2800
            16  N1b N    19.4600  -19.8800
            17  C1c C    20.6500  -19.1800
            18  C1a C    21.8400  -19.8800
            19  C1a C    20.6500  -17.8500
            20  C8y C    14.6300  -21.2800
            21  C8x C    13.4176  -21.9800
            22  C8x C    13.4176  -23.3800
            23  C8y C    14.6300  -24.0800
            24  C8x C    15.8424  -23.3800
            25  C8x C    15.8424  -21.9800
            26  C1b C    14.6300  -25.4800
            27  C1b C    13.4176  -26.1800
            28  O2a O    12.2221  -25.4896
            29  C1a C    11.0347  -26.1751
            30  O2a O    14.6300  -19.8800
            31  C1b C    15.8200  -19.1800
            32  C1c C    17.0100  -19.8800
            33  C1b C    18.2000  -19.1800
            34  N1b N    19.4600  -19.8800
            35  C1c C    20.6500  -19.1800
            36  C1a C    21.8400  -19.8800
            37  C1a C    20.6500  -17.8500
            38  O1a O    17.0100  -21.2800
            39  C8y C    14.6300  -21.2800
            40  C8x C    13.4176  -21.9800
            41  C8x C    13.4176  -23.3800
            42  C8y C    14.6300  -24.0800
            43  C8x C    15.8424  -23.3800
            44  C8x C    15.8424  -21.9800
            45  C1b C    14.6300  -25.4800
            46  C1b C    13.4176  -26.1800
            47  O2a O    12.2221  -25.4896
            48  C1a C    11.0347  -26.1751
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   13  15 1
            14   14  16 1
            15   16  17 1
            16   17  18 1
            17   17  19 1
            18   11  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   20  25 1
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   32  38 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   30  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 2
            41   42  43 1
            42   43  44 2
            43   39  44 1
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
BRACKET     1     8.7500  -26.9500    8.7500  -16.5900
            1    23.7300  -16.5900   23.7300  -26.9500
            1  2
  ORIGINAL  1   11  12  13  14  16  17  18  19  15  20  21  22  23  24  25  26
            1   27  28  29
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48
///
ENTRY       D00602                      Drug
NAME        Penbutolol sulfate (JP18/USP);
            Levatol (TN)
FORMULA     (C18H29NO2)2. H2SO4
EXACT_MASS  680.407
MOL_WEIGHT  680.9352
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AA23
            Chemical structure group: DG00312
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 38363-32-5
            PubChem: 7847668
            ChEBI: 7955
            LigandBox: D00602
            NIKKAJI: J299.254J
ATOM        47
            1   S4a S    27.2992  -16.0413
            2   O1d O    25.9020  -16.0356
            3   O1d O    28.7023  -16.0413
            4   O1d O    27.2932  -14.6441
            5   O1d O    27.2932  -17.4387
            6   C1b C    17.5700  -14.9100
            7   N1b N    18.7824  -15.6100
            8   C1d C    19.9779  -14.9196
            9   C1a C    21.1653  -15.6051
            10  C1a C    19.9780  -13.5103
            11  C1a C    21.1904  -14.2196
            12  C1c C    16.3576  -15.6100
            13  C1b C    15.1621  -14.9196
            14  O1a O    16.3575  -17.0098
            15  O2a O    13.9747  -15.6051
            16  C8y C    13.9747  -17.0051
            17  C8y C    12.7793  -17.6955
            18  C8x C    12.7796  -19.0955
            19  C8x C    13.9921  -19.7953
            20  C8x C    15.1875  -19.1049
            21  C8x C    15.1873  -17.7049
            22  C1y C    11.5961  -17.0126
            23  C1x C    11.6347  -15.6101
            24  C1x C    10.3158  -15.1409
            25  C1x C     9.4620  -16.2502
            26  C1x C    10.2532  -17.4050
            27  C1b C    17.5700  -14.9100
            28  N1b N    18.7824  -15.6100
            29  C1d C    19.9779  -14.9196
            30  C1a C    21.1653  -15.6051
            31  C1a C    19.9780  -13.5103
            32  C1a C    21.1904  -14.2196
            33  C1c C    16.3576  -15.6100
            34  C1b C    15.1621  -14.9196
            35  O2a O    13.9747  -15.6051
            36  C8y C    13.9747  -17.0051
            37  C8y C    12.7793  -17.6955
            38  C8x C    12.7796  -19.0955
            39  C8x C    13.9921  -19.7953
            40  C8x C    15.1875  -19.1049
            41  C8x C    15.1873  -17.7049
            42  C1y C    11.5961  -17.0126
            43  C1x C    11.6347  -15.6101
            44  C1x C    10.3158  -15.1409
            45  C1x C     9.4620  -16.2502
            46  C1x C    10.2532  -17.4050
            47  O1a O    16.3575  -17.0098
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    6  12 1
            11   12  13 1
            12   12  14 1 #Down
            13   13  15 1
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   16  21 1
            21   17  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   22  26 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 1
            32   27  33 1
            33   33  34 1
            34   33  47 1 #Down
            35   34  35 1
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   36  41 1
            43   37  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   42  46 1
BRACKET     1     8.9600  -20.3000    8.9600  -12.1100
            1    23.3100  -12.1100   23.3100  -20.3000
            1  2
  ORIGINAL  1    6   7   8   9  10  11  12  13  15  16  17  18  19  20  21  22
            1   23  24  25  26  14
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47
///
ENTRY       D00603                      Drug
NAME        Timolol maleate (JP18/USP);
            Blocadren (TN);
            Istalol (TN);
            Timoptic (TN)
FORMULA     C13H24N4O3S. C4H4O4
EXACT_MASS  432.1679
MOL_WEIGHT  432.4918
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1319
            ATC code: C07AA06 S01ED01
            Chemical structure group: DG00306
            Product (DG00306): D00378<US> D00603<JP/US>
            Product (mixture): D07505<JP> D08493<JP/US> D09815<JP> D10298<JP/US> D10512<JP> D10569<JP>
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 26921-17-5
            PubChem: 7847669
            ChEBI: 9600
            LigandBox: D00603
            NIKKAJI: J353.618A
ATOM        29
            1   C2b C    27.1995  -15.4829
            2   C2b C    25.5020  -15.4829
            3   C6a C    27.8361  -16.6145
            4   C6a C    24.8653  -16.6852
            5   O6a O    27.1995  -17.8170
            6   O6a O    29.2508  -16.6145
            7   O6a O    23.4508  -16.6852
            8   O6a O    25.5020  -17.8170
            9   C1b C    14.1400  -15.9600
            10  C1c C    15.3300  -16.6600
            11  O2a O    12.9500  -16.6600
            12  C1b C    16.5200  -15.9600
            13  N1b N    17.7100  -16.6600
            14  C1d C    18.9000  -15.9600
            15  C1a C    20.1600  -16.6600
            16  C1a C    18.9000  -14.5600
            17  C1a C    20.1600  -15.2600
            18  O1a O    15.3300  -18.0600
            19  C8y C    12.9500  -18.0600
            20  C8y C    11.8300  -18.9700
            21  N5x N    12.2500  -20.2300
            22  S2x S    13.6500  -20.2300
            23  N5x N    14.0700  -18.9700
            24  O2x O     8.1200  -16.8000
            25  C1x C     8.1200  -18.2700
            26  C1x C     9.3100  -18.9700
            27  N1y N    10.5700  -18.2700
            28  C1x C    10.5700  -16.8000
            29  C1x C     9.3100  -16.1000
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9     9  11 1
            10   10  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1
            15   14  17 1
            16   10  18 1 #Down
            17   11  19 1
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 1
            22   19  23 2
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   24  29 1
            29   27  20 1
///
ENTRY       D00604                      Drug
NAME        Clonidine hydrochloride (JP18/USP);
            Catapres (TN)
FORMULA     C9H9Cl2N3. HCl
EXACT_MASS  264.994
MOL_WEIGHT  266.5548
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            ATC code: C02AC01 N02CX02 S01EA04
            Chemical structure group: DG00249
            Product (DG00249): D00281<US> D00604<JP/US>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Imidazoline derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 4205-91-8
            PubChem: 7847670
            ChEBI: 3758
            LigandBox: D00604
            NIKKAJI: J237.323H
ATOM        15
            1   X   Cl   21.5859  -16.5853
            2   C8x C    12.8800  -15.9600
            3   C8x C    12.8800  -17.3600
            4   C8x C    14.0700  -18.0600
            5   C8y C    15.3300  -17.3600
            6   C8y C    15.3300  -15.9600
            7   C8y C    14.0700  -15.2600
            8   X   Cl   16.5200  -18.0600
            9   N1x N    17.7100  -17.3600
            10  C2y C    17.7100  -15.9600
            11  N2b N    16.5200  -15.2600
            12  C1x C    19.0400  -17.7800
            13  C1x C    19.8800  -16.6600
            14  N1x N    19.0400  -15.5400
            15  X   Cl   14.0700  -13.8600
BOND        15
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15    7  15 1
///
ENTRY       D00605                      Drug
NAME        Guanabenz acetate (JP18/USP);
            Wytensin (TN)
FORMULA     C8H8Cl2N4. C2H4O2
EXACT_MASS  290.0337
MOL_WEIGHT  291.1339
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            Chemical structure group: DG01230
            Product (DG01230): D00605<JP>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
COMMENT     Guanidine derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 23256-50-0
            PubChem: 7847671
            ChEBI: 5554
            LigandBox: D00605
            NIKKAJI: J264.745A
ATOM        18
            1   C8y C    35.6331  -15.6265
            2   C8y C    35.6273  -17.0132
            3   C8y C    36.8385  -14.9186
            4   C2b C    34.4221  -14.9243
            5   C8x C    36.8385  -17.7154
            6   X   Cl   34.4162  -17.7154
            7   C8x C    38.0497  -15.6207
            8   X   Cl   36.8326  -13.5144
            9   N2b N    33.2109  -15.6265
            10  C8x C    38.0497  -17.0132
            11  N1b N    31.9998  -14.9243
            12  C2c C    30.7828  -15.6265
            13  N2a N    30.7828  -17.0250
            14  N1a N    29.5716  -14.9243
            15  C6a C    25.7100  -15.9541
            16  C1a C    24.4988  -16.6622
            17  O6a O    25.7041  -14.5498
            18  O6a O    26.9270  -16.6622
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14    7  10 2
            15   15  16 1
            16   15  17 2
            17   15  18 1
///
ENTRY       D00606                      Drug
NAME        Guanfacine hydrochloride (JAN/USP);
            Intuniv (TN);
            Tenex (TN)
FORMULA     C9H9Cl2N3O. HCl
EXACT_MASS  280.9889
MOL_WEIGHT  282.5542
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 1179
            ATC code: C02AC02
            Chemical structure group: DG00250
            Product (DG00250): D00606<JP/US>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
            Hypertension [DS:H01633]
COMMENT     Guanidine derivative
TARGET      ADRA2A [HSA:150] [KO:K04138]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 29110-48-3
            PubChem: 7847672
            ChEBI: 5559
            LigandBox: D00606
            NIKKAJI: J262.680B
ATOM        16
            1   C8y C    24.2186  -16.1239
            2   C1b C    23.0015  -15.4193
            3   C8y C    24.2070  -17.5156
            4   C8y C    25.4239  -15.4134
            5   C5a C    21.7961  -16.1239
            6   C8x C    25.4239  -18.2144
            7   X   Cl   22.9956  -18.2087
            8   C8x C    26.6353  -16.1122
            9   X   Cl   25.4182  -14.0101
            10  N1b N    20.5848  -15.4193
            11  O5a O    21.7961  -17.5215
            12  C8x C    26.6353  -17.5156
            13  C2c C    19.3677  -16.1239
            14  N1a N    18.1565  -15.4193
            15  N2a N    19.3677  -17.5215
            16  X   Cl   29.0752  -16.4966
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    8  12 1
///
ENTRY       D00607                      Drug
NAME        Guanadrel sulfate (USAN);
            Hylorel (TN)
FORMULA     (C10H19N3O2)2. H2SO4
EXACT_MASS  524.2628
MOL_WEIGHT  524.632
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
EFFICACY    Antihypertensive, alpha-Adrenergic receptor agonist
COMMENT     Guanidine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 22195-34-2
            PubChem: 7847673
            ChEBI: 5556
            LigandBox: D00607
            NIKKAJI: J252.776F
ATOM        35
            1   C1y C    31.3600  -15.5400
            2   C1b C    30.1000  -16.2400
            3   N1b N    28.9100  -15.4000
            4   C2c C    27.5100  -16.1700
            5   N1a N    26.2500  -15.3300
            6   N2a N    27.5100  -17.7100
            7   C1x C    31.3600  -14.1400
            8   O2x O    32.6900  -15.9600
            9   C1z C    33.5300  -14.8400
            10  O2x O    32.6900  -13.7200
            11  C1x C    34.2300  -16.0300
            12  C1x C    35.6300  -16.0300
            13  C1x C    36.3300  -14.8400
            14  C1x C    35.6300  -13.5800
            15  C1x C    34.2300  -13.5800
            16  S4a S    40.0820  -15.5800
            17  O1d O    40.0820  -14.1800
            18  O1d O    40.0820  -16.9800
            19  O1d O    38.6819  -15.5800
            20  O1d O    41.4819  -15.5800
            21  C1y C    31.3600  -15.5400
            22  C1b C    30.1000  -16.2400
            23  N1b N    28.9100  -15.4000
            24  C2c C    27.5100  -16.1700
            25  N1a N    26.2500  -15.3300
            26  N2a N    27.5100  -17.7100
            27  C1x C    31.3600  -14.1400
            28  O2x O    32.6900  -13.7200
            29  C1z C    33.5300  -14.8400
            30  O2x O    32.6900  -15.9600
            31  C1x C    34.2300  -16.0300
            32  C1x C    35.6300  -16.0300
            33  C1x C    36.3300  -14.8400
            34  C1x C    35.6300  -13.5800
            35  C1x C    34.2300  -13.5800
BOND        36
            1    16  17 2
            2    16  18 2
            3    16  19 1
            4    16  20 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     4   6 2
            10    1   7 1
            11    1   8 1
            12    8   9 1
            13    9  10 1
            14    7  10 1
            15    9  11 1
            16   11  12 1
            17   12  13 1
            18   13  14 1
            19   14  15 1
            20    9  15 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   21  27 1
            27   21  30 1
            28   30  29 1
            29   29  28 1
            30   27  28 1
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   29  35 1
BRACKET     1    24.5700  -18.4800   24.5700  -13.0900
            1    36.7500  -13.0900   36.7500  -18.4800
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7  10   9   8  11  12  13  14  15
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
///
ENTRY       D00608                      Drug
NAME        Doxazosin mesylate (USP);
            Doxazosin mesilate (JP18);
            Cardura (TN)
FORMULA     C23H25N5O5. CH4SO3
EXACT_MASS  547.1737
MOL_WEIGHT  547.5808
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            ATC code: C02CA04
            Chemical structure group: DG00256
            Product (DG00256): D00608<JP/US>
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 77883-43-3
            PubChem: 7847674
            ChEBI: 4709
            LigandBox: D00608
            NIKKAJI: J327.980D
ATOM        38
            1   C8y C    31.6040  -15.7396
            2   C8y C    31.5972  -17.1405
            3   N5x N    30.3332  -15.0390
            4   C8x C    32.7548  -15.0458
            5   C8x C    32.7415  -17.8476
            6   C8y C    30.3131  -17.8410
            7   C8y C    29.1124  -15.7328
            8   C8y C    33.9624  -15.7529
            9   C8y C    33.9556  -17.1539
            10  N5x N    29.1057  -17.1339
            11  N1a N    30.3131  -19.2419
            12  N1y N    27.8983  -15.0325
            13  O2a O    35.1764  -15.0592
            14  O2a O    35.1698  -17.8609
            15  C1x C    26.6841  -15.7195
            16  C1x C    27.9049  -13.6249
            17  C1a C    36.3905  -15.7663
            18  C1a C    36.3839  -17.1672
            19  C1x C    25.4765  -15.0191
            20  C1x C    26.6974  -12.9243
            21  N1y N    25.4899  -13.6249
            22  C5a C    24.2756  -12.9177
            23  C1y C    23.0549  -13.6115
            24  O5a O    24.2824  -11.5167
            25  O2x O    21.8407  -12.9044
            26  C1x C    23.0484  -15.0123
            27  C8y C    20.6266  -13.6047
            28  O2x O    21.8341  -15.7061
            29  C8y C    20.6200  -15.0058
            30  C8x C    19.4191  -12.8976
            31  C8x C    19.4191  -15.6995
            32  C8x C    18.1984  -13.6047
            33  C8x C    18.1984  -15.0058
            34  S4a S    22.5632  -18.8794
            35  C1a C    21.1692  -18.8727
            36  O1d O    23.9576  -18.8794
            37  O1d O    22.5567  -17.4851
            38  O1d O    22.5567  -20.2737
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 2
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34    8   9 1
            35   20  21 1
            36   28  29 1
            37   32  33 2
            38   34  35 1
            39   34  36 1
            40   34  37 2
            41   34  38 2
///
ENTRY       D00609                      Drug
NAME        Prazosin hydrochloride (JP18/USP);
            Minipress (TN)
FORMULA     C19H21N5O4. HCl
EXACT_MASS  419.136
MOL_WEIGHT  419.8621
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
             DG03231  Antihypertensive
            Transporter inhibitor
             DG02881  SLC22A3 inhibitor
REMARK      Therapeutic category: 2149
            ATC code: C02CA01
            Chemical structure group: DG00253
            Product (DG00253): D00609<JP/US>
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION Transporter inhibition: SLC22A3 [HSA:6581]
DBLINKS     CAS: 19237-84-4
            PubChem: 7847675
            ChEBI: 8365
            LigandBox: D00609
            NIKKAJI: J246.878F
ATOM        29
            1   C8y C    33.1529  -18.8898
            2   C8y C    33.1529  -17.4829
            3   C8x C    34.3789  -19.5962
            4   C8y C    31.9444  -19.5962
            5   N5x N    31.9444  -16.7997
            6   C8x C    34.3789  -16.7997
            7   C8y C    35.5815  -18.8898
            8   N5x N    30.7358  -18.8898
            9   N1a N    31.9444  -20.9974
            10  C8y C    30.7358  -17.4829
            11  C8y C    35.5815  -17.4829
            12  O2a O    36.8134  -19.5962
            13  N1y N    29.5273  -16.7997
            14  O2a O    36.8134  -16.7997
            15  C1a C    38.0162  -18.8839
            16  C1x C    29.5273  -15.4044
            17  C1x C    28.3071  -17.4829
            18  C1a C    38.0162  -17.4944
            19  C1x C    28.3071  -14.6979
            20  C1x C    27.0985  -16.7997
            21  N1y N    27.0985  -15.4044
            22  C5a C    25.8726  -14.6979
            23  C8y C    24.6581  -15.4044
            24  O5a O    25.8726  -13.2909
            25  C8x C    24.2844  -16.7355
            26  O2x O    23.5022  -14.6220
            27  C8x C    22.8541  -16.7063
            28  C8x C    22.3929  -15.4803
            29  X   Cl   41.7809  -18.0958
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 2
///
ENTRY       D00610                      Drug
NAME        Terazosin hydrochloride (USP);
            Terazosin hydrochloride hydrate (JAN);
            Hytrin (TN)
FORMULA     C19H25N5O4. 2H2O. HCl
EXACT_MASS  459.1885
MOL_WEIGHT  459.9244
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            ATC code: G04CA03
            Chemical structure group: DG00491
            Product (DG00491): D00610<JP/US> D11585<US>
EFFICACY    Antidysuria, Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 70024-40-7
            PubChem: 7847676
            ChEBI: 9446
            LigandBox: D00610
ATOM        31
            1   C8y C    31.5616  -18.9123
            2   C8y C    31.5616  -17.5048
            3   C8x C    32.7916  -19.6220
            4   C8y C    30.3553  -19.6220
            5   N5x N    30.3553  -16.8247
            6   C8x C    32.7916  -16.8247
            7   C8y C    33.9921  -18.9123
            8   N5x N    29.1488  -18.9123
            9   N1a N    30.3553  -21.0235
            10  C8y C    29.1488  -17.5048
            11  C8y C    33.9921  -17.5048
            12  O2a O    35.2223  -19.6220
            13  N1y N    27.9365  -16.8247
            14  O2a O    35.2223  -16.8247
            15  C1a C    36.4286  -18.9063
            16  C1x C    27.9365  -15.4290
            17  C1x C    26.7184  -17.5048
            18  C1a C    36.4286  -17.5167
            19  C1x C    26.7184  -14.7195
            20  C1x C    25.5119  -16.8247
            21  N1y N    25.5119  -15.4290
            22  C5a C    24.2600  -14.7132
            23  C1y C    23.0787  -15.4020
            24  O5a O    24.3238  -13.3005
            25  C1x C    23.0787  -16.8020
            26  O2x O    21.7472  -14.9694
            27  C1x C    20.9243  -16.1020
            28  C1x C    21.7472  -17.2346
            29  O0  O    41.8575  -18.0785
            30  X   Cl   41.1600  -15.7500
            31  O0  O    41.8575  -18.0785
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    7  11 1
            22    8  10 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   25  28 1
BRACKET     1    39.5500  -19.0400   39.5500  -17.3600
            1    42.6300  -17.3600   42.6300  -19.0400
            1  2
  ORIGINAL  1   29
  REPEAT    1   31
///
ENTRY       D00611                      Drug
NAME        Mecamylamine hydrochloride (USP);
            Inversine (TN)
FORMULA     C11H21N. HCl
EXACT_MASS  203.1441
MOL_WEIGHT  203.7521
CLASS       Cardiovascular agent
             DG01695  Ganglion-blocking antiadrenergic
REMARK      ATC code: C02BB01
            Chemical structure group: DG00252
            Product (DG00252): D00611<US>
EFFICACY    Antihypertensive
  DISEASE   Essential hypertension [DS:H01633]
COMMENT     Secondary amine
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
INTERACTION  
DBLINKS     CAS: 826-39-1
            PubChem: 7847677
            ChEBI: 6707
            LigandBox: D00611
ATOM        13
            1   C1z C    24.5931  -18.6687
            2   C1y C    23.3666  -17.9621
            3   C1z C    24.5931  -20.0821
            4   C1x C    22.9112  -19.3169
            5   C1x C    22.1346  -18.6687
            6   C1y C    23.3551  -20.6894
            7   C1x C    22.1346  -20.0821
            8   C1a C    25.7844  -17.9798
            9   C1a C    25.7514  -20.8042
            10  C1a C    24.5931  -21.4852
            11  N1b N    24.5931  -17.2655
            12  C1a C    25.7847  -16.5771
            13  X   Cl   29.3301  -19.5301
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    3   9 1
            11    3  10 1
            12    1  11 1
            13   11  12 1
///
ENTRY       D00612                      Drug
NAME        Trimetaphan camsilate (JAN/INN);
            Trimetaphan camsylate;
            Arfonad (TN)
FORMULA     C22H25N2OS. C10H15O4S
EXACT_MASS  596.2379
MOL_WEIGHT  596.8004
CLASS       Cardiovascular agent
             DG01695  Ganglion-blocking antiadrenergic
REMARK      ATC code: C02BA01
            Chemical structure group: DG00251
EFFICACY    Antihypertensive
COMMENT     Sulfonium derivative
TARGET      CHRNA10 [HSA:57053] [KO:K04811]
INTERACTION  
DBLINKS     CAS: 68-91-7
            PubChem: 7847678
            ChEBI: 9729
            LigandBox: D00612
            NIKKAJI: J215.239H
ATOM        41
            1   C1y C    19.2886  -16.3960
            2   C1y C    20.0479  -15.2220
            3   C1y C    17.9334  -16.0339
            4   N1y N    20.1647  -17.4826
            5   N1y N    21.4673  -15.5899
            6   C1x C    19.1660  -14.1355
            7   S2x S    17.9333  -14.6262 #+
            8   C1x C    16.6191  -16.5304
            9   C5x C    21.4674  -16.9861
            10  C1b C    20.1473  -18.8785
            11  C1b C    22.6122  -14.8949
            12  C1x C    16.5081  -14.2581
            13  C1x C    15.7371  -15.4381
            14  O5x O    22.6415  -17.7453
            15  C8y C    21.3505  -19.5912
            16  C8y C    23.8213  -15.5958
            17  C8x C    21.3331  -20.9814
            18  C8x C    22.5654  -18.8960
            19  C8x C    23.8213  -16.9918
            20  C8x C    25.0305  -14.9006
            21  C8x C    22.5363  -21.6941
            22  C8x C    23.7688  -19.6086
            23  C8x C    25.0305  -17.6928
            24  C8x C    26.2396  -15.5958
            25  C8x C    23.7571  -21.0048
            26  C8x C    26.2396  -16.9918
            27  C1z C    32.5073  -18.2243
            28  C1z C    31.9115  -16.1157
            29  C5x C    33.6463  -18.7910
            30  C1x C    31.2864  -18.8318
            31  C1b C    31.8707  -19.5211
            32  C1y C    32.8520  -17.0853
            33  C1a C    32.4197  -14.7488
            34  C1a C    30.8543  -15.3212
            35  C1x C    34.1137  -17.8097
            36  O5x O    34.0961  -20.1285
            37  C1x C    31.8590  -17.7920
            38  S4a S    30.4921  -19.5270
            39  O1d O    29.8671  -20.7653
            40  O1d O    29.7385  -18.3761
            41  O1d O    31.5260  -20.6601 #-
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 2
            25   23  26 2
            26    5   9 1
            27    6   7 1
            28   12  13 1
            29   22  25 1
            30   24  26 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   27  31 1
            35   28  32 1
            36   28  33 1
            37   28  34 1
            38   29  35 1
            39   29  36 2
            40   30  37 1
            41   31  38 1
            42   38  39 2
            43   38  40 2
            44   38  41 1
            45   32  35 1
            46   32  37 1
///
ENTRY       D00613                      Drug
NAME        Fenoldopam mesylate (USP);
            Corlopam (TN)
FORMULA     C16H16ClNO3. CH4SO3
EXACT_MASS  401.07
MOL_WEIGHT  401.8618
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01467  Dopamine D1-receptor agonist
REMARK      ATC code: C01CA19
            Chemical structure group: DG00226
            Product (DG00226): D00613<US>
EFFICACY    Antihypertensive, Dopamine D1 receptor agonist
COMMENT     Benzazepine derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
INTERACTION  
DBLINKS     CAS: 67227-57-0
            PubChem: 7847679
            ChEBI: 5003
            LigandBox: D00613
            NIKKAJI: J246.914F
ATOM        26
            1   S4a S    23.2400  -16.3100
            2   C1a C    21.8400  -16.3100
            3   O1d O    24.6400  -16.3100
            4   O1d O    23.2400  -14.9100
            5   O1d O    23.2400  -17.7100
            6   C1x C    17.2900  -20.1600
            7   C8y C    16.4500  -19.0400
            8   C8y C    16.8000  -17.7100
            9   C1y C    18.0600  -17.1500
            10  C1x C    18.6900  -20.1600
            11  C1x C    19.3200  -17.7800
            12  N1x N    19.6000  -19.1100
            13  C8x C    15.7500  -16.7300
            14  C8y C    14.3500  -17.1500
            15  C8y C    14.0000  -18.4800
            16  C8y C    15.1200  -19.4600
            17  O1a O    12.6700  -18.9000
            18  O1a O    13.3700  -16.1700
            19  X   Cl   14.7700  -20.8600
            20  C8y C    18.0600  -15.7500
            21  C8x C    19.2500  -15.0500
            22  C8x C    19.2500  -13.6500
            23  C8y C    18.0600  -12.9500
            24  C8x C    16.8000  -13.6500
            25  C8x C    16.8000  -15.0500
            26  O1a O    18.0600  -11.5500
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     8   9 1
            6     6  10 1
            7     9  11 1
            8     7   8 1
            9    10  12 1
            10    6   7 1
            11   11  12 1
            12    8  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    7  16 2
            17   15  17 1
            18   14  18 1
            19   16  19 1
            20    9  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
///
ENTRY       D00614                      Drug
NAME        Sodium nitroprusside (USP);
            Sodium nitroprusside hydrate (JAN);
            Nitropress (TN)
FORMULA     C5FeN6O. 2Na. 2H2O
EXACT_MASS  297.949
MOL_WEIGHT  297.9482
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
REMARK      Same as: C07695
            Therapeutic category: 2149
            ATC code: C02DD01
            Chemical structure group: DG00263
            Product (DG00263): D00614<JP/US>
EFFICACY    Antihypertensive, Vascular smooth muscle relaxant
  DISEASE   Acute heart failure [DS:H01631]
COMMENT     Nitroferricyanide derivative
            Nitric oxide donor
INTERACTION  
DBLINKS     CAS: 13755-38-9
            PubChem: 7847680
            ChEBI: 9179
ATOM        17
            1   Z   Fe   -0.9310    0.0724 #2-
            2   C3b C     0.0448    0.6690
            3   C3b C    -1.6310    0.5207
            4   C3b C    -0.2345   -0.3862
            5   C3b C    -0.9276    0.7621
            6   C3b C    -1.5931   -0.3517
            7   N2b N    -0.9310   -0.7345
            8   N3a N     0.7069    1.0828
            9   N3a N    -2.3241    0.9759
            10  N3a N     0.4621   -0.8379
            11  N3a N    -0.9241    1.4483
            12  N3a N    -2.2586   -0.7690
            13  O3a O    -0.9276   -1.6448
            14  O0  O     3.7345    0.4793
            15  O0  O     3.7345   -0.7828
            16  Z   Na    1.9966    0.3621 #+
            17  Z   Na    1.9966   -0.8655 #+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 3
            8     3   9 3
            9     4  10 3
            10    5  11 3
            11    6  12 3
            12    7  13 2
///
ENTRY       D00615                      Drug
NAME        Amlodipine besylate (USP);
            Amlodipine besilate (JP18);
            Norvasc (TN)
FORMULA     C20H25ClN2O5. C6H6O3S
EXACT_MASS  566.149
MOL_WEIGHT  567.0509
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2171
            ATC code: C08CA01
            Chemical structure group: DG00322
            Product (DG00322): D00615<JP/US> D11881<US>
            Product (mixture): D07569<JP> D08488<JP/US> D09743<JP/US> D09745<JP/US> D10243<JP> D10285<US> D10286<US> D10288<US> D10524<JP> D10805<JP> D11069<US> D11581<US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
            Chronic stable angina [DS:H01632]
            Vasospastic angina [DS:H01632]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 111470-99-6
            PubChem: 7847681
            ChEBI: 2669
            LigandBox: D00615
            NIKKAJI: J417.608A
ATOM        38
            1   C8y C    29.5695  -18.6304
            2   C8x C    28.3142  -19.3278
            3   C8x C    30.7550  -19.3278
            4   S4a S    29.5698  -17.2357
            5   C8x C    28.3142  -20.6528
            6   C8x C    30.7550  -20.6528
            7   O1d O    29.5698  -15.8409
            8   O1d O    28.1750  -17.2357
            9   O1d O    30.9645  -17.2357
            10  C8x C    29.5695  -21.3502
            11  C1y C    19.3368  -16.0762
            12  C2y C    20.5198  -15.3803
            13  C2y C    18.1539  -15.3803
            14  C8y C    19.3368  -18.4421
            15  C2y C    20.5198  -13.9886
            16  C7a C    21.7028  -16.0762
            17  C2y C    18.1539  -13.9886
            18  C7a C    16.9709  -16.0066
            19  C8y C    20.5198  -19.1380
            20  C8x C    18.1539  -19.1380
            21  N1x N    19.3368  -13.2927
            22  C1b C    21.7028  -13.2927
            23  O7a O    22.8858  -15.3803
            24  O6a O    21.7028  -17.3983
            25  C1a C    16.9709  -13.2927
            26  O7a O    15.7879  -15.3803
            27  O6a O    16.9709  -17.3983
            28  C8x C    20.5198  -20.4601
            29  X   Cl   21.7028  -18.4421
            30  C8x C    18.1539  -20.4601
            31  O2a O    22.8858  -13.9886
            32  C1b C    24.0687  -16.0762
            33  C1a C    14.6049  -16.0066
            34  C8x C    19.3368  -21.1560
            35  C1b C    24.0687  -13.2927
            36  C1a C    25.2517  -15.3803
            37  C1b C    25.2517  -13.9886
            38  N1a N    26.4347  -13.2927
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    6  10 2
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   18  27 2
            27   19  28 2
            28   19  29 1
            29   20  30 1
            30   22  31 1
            31   23  32 1
            32   26  33 1
            33   28  34 1
            34   31  35 1
            35   32  36 1
            36   35  37 1
            37   37  38 1
            38   17  21 1
            39   30  34 2
///
ENTRY       D00616                      Drug
NAME        Diltiazem hydrochloride (JP18/USP);
            Cardizem (TN);
            Cartia XT (TN);
            Dilacor XR (TN);
            Dilt-CD (TN)
FORMULA     C22H26N2O4S. HCl
EXACT_MASS  450.138
MOL_WEIGHT  450.9788
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2171
            ATC code: C05AE03 C08DB01
            Chemical structure group: DG00331
            Product (DG00331): D00616<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
            Angina [DS:H01632]
COMMENT     Benzodiazepine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 33286-22-5
            PubChem: 7847682
            ChEBI: 645509
            LigandBox: D00616
            NIKKAJI: J253.795H
ATOM        30
            1   C5x C    26.2434  -16.0394
            2   C1y C    25.4013  -14.9298
            3   C1y C    25.7365  -13.5730
            4   S2x S    26.9975  -12.9949
            5   N1y N    27.6492  -16.0646
            6   C8y C    28.2511  -13.6172
            7   C8y C    28.5376  -14.9859
            8   C8x C    29.8688  -15.4230
            9   C8x C    30.9130  -14.4886
            10  C8x C    30.6266  -13.1199
            11  C8x C    29.2952  -12.6828
            12  O5x O    25.5217  -17.2390
            13  C1b C    28.3273  -17.2894
            14  C8y C    24.7294  -12.6046
            15  C8x C    24.7294  -11.2046
            16  C8x C    23.5170  -10.5046
            17  C8y C    22.3045  -11.2046
            18  C8x C    22.3045  -12.6046
            19  C8x C    23.5170  -13.3046
            20  O2a O    21.1094  -10.5143
            21  C1a C    19.9260  -11.1974
            22  O7a O    24.0425  -15.2100
            23  C7a C    23.6044  -16.5300
            24  C1a C    22.2214  -16.8149
            25  O6a O    24.5233  -17.5636
            26  C1b C    29.7498  -17.3149
            27  N1c N    30.4175  -18.5206
            28  C1a C    31.8500  -18.5456
            29  C1a C    29.6920  -19.7271
            30  X   Cl   24.6400  -19.5300
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       D00617                      Drug
NAME        Nicardipine hydrochloride (JP18/USAN);
            Cardene (TN)
FORMULA     C26H29N3O6. HCl
EXACT_MASS  515.1823
MOL_WEIGHT  515.9859
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C08CA04
            Chemical structure group: DG00323
            Product (DG00323): D00617<JP/US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 54527-84-3
            PubChem: 7847683
            ChEBI: 7551
            LigandBox: D00617
            NIKKAJI: J245.477G
ATOM        36
            1   C1y C    19.9164  -15.4819
            2   C8y C    19.9164  -16.8638
            3   C2y C    21.1058  -14.7939
            4   C2y C    18.7210  -14.7939
            5   C8x C    21.1175  -17.5519
            6   C8x C    18.7327  -17.5519
            7   C2y C    21.1058  -13.4118
            8   C7a C    22.3071  -15.4819
            9   C2y C    18.7210  -13.4118
            10  C7a C    17.5256  -15.4877
            11  C8y C    21.1234  -18.9280
            12  C8x C    18.7327  -18.9339
            13  N1x N    19.9164  -12.7238
            14  C1a C    22.3071  -12.7238
            15  O7a O    23.5024  -14.7939
            16  O6a O    22.3071  -16.8638
            17  C1a C    17.5256  -12.7238
            18  O7a O    16.3244  -14.7939
            19  O6a O    17.5256  -16.8638
            20  C8x C    19.9280  -19.6220
            21  N2b N    22.3245  -19.6220 #+
            22  C1b C    24.6976  -15.4819
            23  C1a C    15.1290  -15.4877
            24  O3a O    23.8231  -18.6598
            25  O3a O    22.3536  -21.3130 #-
            26  C1b C    25.8989  -14.7880
            27  N1c N    27.0884  -15.4819
            28  C1b C    28.2837  -14.7880
            29  C1a C    27.0943  -16.8638
            30  C8y C    29.4791  -15.4760
            31  C8x C    29.4791  -16.8581
            32  C8x C    30.6804  -14.7880
            33  C8x C    30.6804  -17.5461
            34  C8x C    31.8757  -15.4760
            35  C8x C    31.8757  -16.8581
            36  X   Cl   35.0069  -16.2400
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35    9  13 1
            36   12  20 2
            37   34  35 1
///
ENTRY       D00618                      Drug
NAME        Nisoldipine (JAN/USAN/INN);
            Sular (TN)
FORMULA     C20H24N2O6
EXACT_MASS  388.1634
MOL_WEIGHT  388.4144
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07699
            ATC code: C08CA07
            Product: D00618<US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 63675-72-9
            PubChem: 7847684
            ChEBI: 7577 76917
            LigandBox: D00618
            NIKKAJI: J19.554E
ATOM        28
            1   C1y C    23.9681  -15.8359
            2   C8y C    23.9564  -18.2346
            3   C2y C    25.1147  -15.1866
            4   C2y C    22.8213  -15.1866
            5   C8y C    22.8038  -18.8958
            6   C8x C    25.0972  -18.8958
            7   C2y C    25.1147  -13.8642
            8   C7a C    26.2614  -15.8359
            9   C2y C    22.8213  -13.8642
            10  C7a C    21.6862  -15.8359
            11  C8x C    22.8038  -20.2063
            12  N2b N    21.6805  -18.2346 #+
            13  C8x C    25.0972  -20.2063
            14  N1x N    23.9681  -13.2032
            15  C1a C    26.2614  -13.2032
            16  O7a O    27.3965  -15.1866
            17  O6a O    26.2614  -17.1640
            18  C1a C    21.6862  -13.2032
            19  O7a O    20.5454  -15.1866
            20  O6a O    21.6922  -17.0644
            21  C8x C    23.9564  -20.8790
            22  C1b C    28.5314  -15.8359
            23  C1a C    19.4046  -15.8359
            24  C1c C    29.6664  -15.1806
            25  C1a C    30.8073  -15.8301
            26  C1a C    29.6605  -13.8642
            27  O3a O    20.4917  -18.9072 #-
            28  O3a O    23.0904  -17.1047
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   16  22 1
            22   19  23 1
            23   22  24 1
            24   24  25 1
            25   24  26 1
            26    9  14 1
            27   13  21 2
            28   12  27 1
            29   12  28 2
///
ENTRY       D00619                      Drug
NAME        Verapamil hydrochloride (JP18/USP);
            Calan (TN);
            Covera-hs (TN);
            Vasolan (TN);
            Verelan (TN)
FORMULA     C27H38N2O4. HCl
EXACT_MASS  490.2598
MOL_WEIGHT  491.0626
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 2129 2171
            ATC code: C08DA01
            Chemical structure group: DG00329
            Product (DG00329): D00619<JP/US>
            Product (mixture): D10282<US>
EFFICACY    Antiarrhythmic, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
            Angina [DS:H01632]
            Atrial flutter [DS:H00731]
COMMENT     Phenylalkylamine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 152-11-4
            PubChem: 7847685
            ChEBI: 53188
            LigandBox: D00619
            NIKKAJI: J345.194A
ATOM        34
            1   C1d C    21.2610  -18.3478
            2   C8y C    20.0604  -19.0472
            3   C1b C    22.4731  -19.0413
            4   C1c C    21.3019  -16.9957
            5   C8x C    18.8483  -18.3478
            6   C8x C    20.0604  -20.4457
            7   C1b C    23.6853  -18.3419
            8   C1a C    22.5142  -16.2848
            9   C1a C    20.0955  -16.2964
            10  C8y C    17.6362  -19.0472
            11  C8x C    18.8483  -21.1509
            12  C1b C    24.8917  -19.0296
            13  C8y C    17.6362  -20.4457
            14  O2a O    16.4183  -18.3478
            15  N1c N    26.1038  -18.3361
            16  O2a O    16.4183  -21.1509
            17  C1a C    15.2061  -19.0472
            18  C1b C    27.3159  -19.0239
            19  C1a C    26.1038  -16.8851
            20  C1a C    15.2061  -20.4515
            21  C1b C    28.5280  -18.3302
            22  C8y C    29.7284  -19.0180
            23  C8x C    30.9407  -18.3185
            24  C8x C    29.7345  -20.4107
            25  C8y C    32.1471  -19.0122
            26  C8x C    30.9464  -21.1101
            27  C8y C    32.1529  -20.4049
            28  O2a O    33.3592  -18.3070
            29  O2a O    33.3708  -21.1042
            30  C1a C    34.5772  -19.0005
            31  C1a C    34.5828  -20.3991
            32  C3b C    21.2610  -19.7452
            33  N3a N    21.2610  -21.1427
            34  X   Cl   31.2200  -23.3100
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   11  13 1
            32   26  27 2
            33    1  32 1
            34   32  33 3
///
ENTRY       D00620                      Drug
NAME        Benazepril hydrochloride (JAN/USP);
            Lotensin (TN)
FORMULA     C24H28N2O5. HCl
EXACT_MASS  460.1765
MOL_WEIGHT  460.9505
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C07701
            Therapeutic category: 2144
            ATC code: C09AA07
            Chemical structure group: DG00339
            Product (DG00339): D00620<JP/US>
            Product (mixture): D10279<US> D11069<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Benazeprilat [DR:D03077]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 86541-74-4
            PubChem: 7847686
            ChEBI: 3012
            LigandBox: D00620
            NIKKAJI: J550.745F
ATOM        32
            1   C1x C    23.3231  -19.6615
            2   C8y C    22.4372  -18.5840
            3   C8y C    22.7197  -17.2133
            4   N1y N    23.9591  -16.5857
            5   C1x C    24.7308  -19.7019
            6   C5x C    25.2377  -17.1596
            7   C1y C    25.5777  -18.5180
            8   C8x C    21.6743  -16.2838
            9   C8x C    20.3466  -16.7242
            10  C8x C    20.0641  -18.0949
            11  C8x C    21.1095  -19.0246
            12  C1b C    23.9262  -15.1817
            13  C6a C    25.1248  -14.4519
            14  O6a O    26.3615  -15.1276
            15  O6a O    25.1625  -13.0836
            16  O5x O    26.3330  -16.2423
            17  N1b N    26.9766  -18.5180
            18  C1c C    27.6929  -19.7595
            19  C1b C    29.1069  -19.7602
            20  C7a C    27.0102  -20.9405
            21  C1b C    29.8213  -18.5252
            22  C8y C    31.2056  -18.5264
            23  O6a O    25.6102  -20.9399
            24  O7a O    27.6989  -22.1343
            25  C1b C    29.1070  -22.1349
            26  C1a C    29.7937  -23.3254
            27  C8x C    31.9096  -19.7481
            28  C8x C    33.3085  -19.7492
            29  C8x C    34.0091  -18.5383
            30  C8x C    33.3051  -17.3167
            31  C8x C    31.9062  -17.3155
            32  X   Cl   34.6331  -22.3162
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    6  16 2
            18    7  17 1 #Up
            19   17  18 1
            20   18  19 1 #Up
            21   18  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 2
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   22  31 1
///
ENTRY       D00621                      Drug
NAME        Enalapril maleate (JP18/USP);
            Renivace (TN);
            Vasotec (TN)
FORMULA     C20H28N2O5. C4H4O4
EXACT_MASS  492.2108
MOL_WEIGHT  492.5189
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144 2179
            ATC code: C09AA02
            Chemical structure group: DG00335
            Product (DG00335): D00621<JP/US>
            Product (mixture): D10277<US>
EFFICACY    Antihypertensive, Vasodilator, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Enalaprilat [CPD:C11720]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 76095-16-4
            PubChem: 7847687
            ChEBI: 4785
            LigandBox: D00621
            NIKKAJI: J321.559H
ATOM        35
            1   N1y N    30.6132  -16.0047
            2   C1x C    30.6011  -14.5972
            3   C5a C    29.4025  -16.7276
            4   C1y C    31.9477  -16.4196
            5   C1x C    31.9318  -14.1523
            6   C1c C    28.1801  -16.0341
            7   O5a O    29.4201  -18.1324
            8   C1x C    32.7630  -15.2776
            9   N1b N    26.9870  -16.7571
            10  C1a C    28.1684  -14.6294
            11  C1c C    25.7645  -16.0576
            12  C1b C    24.5538  -16.7806
            13  C7a C    25.7527  -14.6588
            14  C1b C    23.3372  -16.0871
            15  O7a O    24.5303  -13.9770
            16  O6a O    26.9458  -13.9535
            17  C8y C    22.1264  -16.8099
            18  C8x C    20.8948  -16.1226
            19  C8x C    19.6927  -16.8403
            20  C8x C    19.6432  -18.2401
            21  C8x C    20.9448  -18.9274
            22  C8x C    22.1469  -18.2098
            23  C1b C    23.2951  -14.7129
            24  C1a C    22.0792  -14.0328
            25  C6a C    31.9477  -17.8196
            26  O6a O    30.7012  -18.5388
            27  O6a O    33.1518  -18.5153
            28  C2b C    38.6529  -14.8470
            29  C2b C    37.0191  -14.8528
            30  C6a C    39.3289  -16.0166
            31  C6a C    36.3431  -16.0284
            32  O6a O    38.6589  -17.1920
            33  O6a O    40.6924  -16.0049
            34  O6a O    34.9855  -16.0284
            35  O6a O    37.0308  -17.2038
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17    5   8 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   15  23 1
            25   23  24 1
            26    4  25 1 #Up
            27   25  26 2
            28   25  27 1
            29   28  29 2
            30   28  30 1
            31   29  31 1
            32   30  32 1
            33   30  33 2
            34   31  34 1
            35   31  35 2
///
ENTRY       D00622                      Drug
NAME        Fosinopril sodium (USP);
            Monopril (TN)
FORMULA     C30H45NO7P. Na
EXACT_MASS  585.2831
MOL_WEIGHT  585.6443
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA09
            Chemical structure group: DG00341
            Product (DG00341): D00622<US>
            Product (mixture): D10280<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Fosinoprilat [DR:D03772]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 88889-14-9
            PubChem: 7847688
            ChEBI: 5164
            LigandBox: D00622
            NIKKAJI: J351.178B
ATOM        40
            1   C8x C    10.2582  -15.1697
            2   C8x C    10.2582  -16.5677
            3   C8x C    11.4466  -17.2668
            4   C8x C    12.7048  -16.5677
            5   C8y C    12.7048  -15.1697
            6   C8x C    11.4466  -14.4707
            7   C1b C    13.8932  -14.4707
            8   C1b C    15.1515  -15.1697
            9   C1b C    16.3398  -14.4707
            10  C1b C    17.5282  -15.1697
            11  P1a P    18.7864  -14.4707
            12  C1b C    19.9748  -15.1697
            13  C5a C    21.1631  -14.4707
            14  N1y N    22.4214  -15.1697
            15  O3b O    18.7864  -13.0028
            16  O5a O    21.1631  -13.0727
            17  C1x C    22.8408  -16.4978
            18  C1y C    24.2389  -16.4978
            19  C1x C    24.6583  -15.1697
            20  C1y C    23.5398  -14.3309
            21  C1y C    24.9379  -17.7561
            22  C1x C    24.2389  -18.9444
            23  C1x C    24.9379  -20.1328
            24  C1x C    26.3360  -20.1328
            25  C1x C    27.0350  -18.9444
            26  C1x C    26.3360  -17.7561
            27  C6a C    23.5398  -12.9329
            28  O6a O    24.7282  -12.2338 #-
            29  O6a O    22.3515  -12.2338
            30  O2b O    18.7864  -16.0085
            31  C1c C    18.7864  -17.4066
            32  O7a O    17.5981  -18.1056
            33  C1c C    19.9748  -18.1056
            34  C1a C    21.1631  -17.4066
            35  C1a C    19.9748  -19.5037
            36  C7a C    16.4097  -17.4066
            37  C1b C    15.2214  -18.1056
            38  O6a O    16.4097  -16.0085
            39  C1a C    14.0330  -17.4066
            40  Z   Na   26.2661  -12.2338 #+
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   18  21 1 #Up
            29   20  27 1 #Down
            30   27  28 1
            31   27  29 2
            32   11  30 1
            33   30  31 1
            34   31  32 1 #Up
            35   31  33 1
            36   33  34 1
            37   33  35 1
            38   32  36 1
            39   36  37 1
            40   36  38 2
            41   37  39 1
///
ENTRY       D00623                      Drug
NAME        Moexipril hydrochloride (USP);
            Univasc (TN)
FORMULA     C27H34N2O7. HCl
EXACT_MASS  534.2133
MOL_WEIGHT  535.029
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA13
            Chemical structure group: DG00344
            Product (DG00344): D00623<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 82586-52-5
            PubChem: 7847689
            ChEBI: 6961
            LigandBox: D00623
            NIKKAJI: J558.869C
ATOM        37
            1   C8y C    27.9060  -17.6765
            2   C8y C    27.9060  -16.2768
            3   C1x C    26.7072  -18.3734
            4   C8x C    29.1167  -18.3734
            5   C1x C    26.6953  -15.5799
            6   C8x C    29.1109  -15.5741
            7   N1y N    25.4907  -17.6883
            8   C8y C    30.3274  -17.6705
            9   C1y C    25.4847  -16.2828
            10  C8y C    30.3274  -16.2768
            11  C5a C    24.2800  -18.3852
            12  O2a O    31.5380  -18.3674
            13  C6a C    25.4729  -14.8890
            14  O2a O    31.5321  -15.5741
            15  C1c C    23.0633  -17.6883
            16  O5a O    24.2858  -19.7908
            17  C1a C    32.7487  -17.6705
            18  O6a O    26.6777  -14.1745
            19  O6a O    24.2504  -14.1979
            20  C1a C    32.7487  -16.2709
            21  N1b N    21.8468  -18.3852
            22  C1a C    23.0693  -16.2828
            23  C1c C    20.6420  -17.6942
            24  C1b C    19.4255  -18.3970
            25  C7a C    20.6361  -16.2886
            26  C1b C    18.2088  -17.7120
            27  O7a O    21.8468  -15.5859
            28  O6a O    19.4137  -15.5917
            29  C8y C    16.9981  -18.3970
            30  C1b C    21.8408  -14.1861
            31  C8x C    16.9981  -19.8144
            32  C8x C    15.7934  -17.7120
            33  C1a C    20.6302  -13.4892
            34  C8x C    15.7934  -20.5229
            35  C8x C    14.5710  -18.3970
            36  C8x C    14.5710  -19.8144
            37  X   Cl   36.0853  -16.8969
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   21  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   32  35 1
            35   34  36 1
            36    7   9 1
            37    8  10 1
            38   35  36 2
///
ENTRY       D00624                      Drug
NAME        Perindopril erbumine (JAN/USP);
            Aceon (TN)
FORMULA     C19H32N2O5. C4H11N
EXACT_MASS  441.3203
MOL_WEIGHT  441.6046
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C07707
            Therapeutic category: 2144
            ATC code: C09AA04
            Chemical structure group: DG00337
            Product (DG00337): D00624<JP/US>
            Product (mixture): D11581<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
            Coronary artery disease [DS:H01742]
COMMENT     Active form of prodrug: Perindoprilat [CPD:C21517]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 107133-36-8
            PubChem: 7847690
            ChEBI: 8025
            LigandBox: D00624
            NIKKAJI: J575.026A
ATOM        31
            1   N1y N    24.1851  -20.1780
            2   C1y C    25.4694  -20.7383
            3   C1y C    24.3427  -18.7826
            4   C5a C    22.9767  -20.8843
            5   C1y C    26.4093  -19.6992
            6   C1x C    25.9015  -22.0694
            7   C1x C    25.7146  -18.4908
            8   C6a C    24.3311  -17.3758
            9   C1c C    21.7623  -20.1837
            10  O5a O    22.9825  -22.2854
            11  C1x C    27.7812  -19.9970
            12  C1x C    27.2733  -22.3671
            13  O6a O    25.5336  -16.6636
            14  O6a O    23.1109  -16.6869
            15  N1b N    20.5481  -20.8843
            16  C1a C    21.7683  -18.7826
            17  C1x C    28.2073  -21.3280
            18  C1c C    19.3397  -20.1897
            19  C7a C    19.3340  -18.7886
            20  C1b C    18.1255  -20.8960
            21  O7a O    20.5481  -18.0880
            22  O6a O    18.1138  -18.0938
            23  C1b C    16.9112  -20.2071
            24  C1b C    20.6122  -16.6869
            25  C1a C    15.7027  -20.8960
            26  C1a C    19.3280  -15.9923
            27  C1d C    32.0427  -20.0612
            28  C1a C    30.6475  -20.0612
            29  C1a C    33.4438  -20.0612
            30  C1a C    32.0369  -21.4565
            31  N1a N    32.0544  -18.6601
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
            28   27  28 1
            29   27  29 1
            30   27  30 1
            31   27  31 1
///
ENTRY       D00625                      Drug
NAME        Miglitol (JP18/USAN/INN);
            Glyset (TN)
FORMULA     C8H17NO5
EXACT_MASS  207.1107
MOL_WEIGHT  207.2243
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
REMARK      Same as: C07708
            Therapeutic category: 3969
            ATC code: A10BF02
            Product: D00625<JP/US>
EFFICACY    Antidiabetic, alpha-Glucosidase inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     alpha-glucosidase inhibitors
TARGET      GAA [HSA:2548] [KO:K12316]
            GANC [HSA:2595] [KO:K12317]
            MGAM [HSA:8972] [KO:K12047]
INTERACTION  
DBLINKS     CAS: 72432-03-2
            PubChem: 7847691
            ChEBI: 6935
            PDB-CCD: MIG
            LigandBox: D00625
            NIKKAJI: J22.799D
ATOM        14
            1   N1y N    25.6615  -16.6519
            2   C1y C    24.4566  -17.3596
            3   C1x C    26.8780  -17.3304
            4   C1b C    25.7022  -15.2482
            5   C1y C    24.4042  -18.7692
            6   C1b C    23.2342  -16.6753
            7   C1y C    26.8957  -18.7282
            8   C1b C    26.8429  -14.5346
            9   C1y C    25.6967  -19.4477
            10  O1a O    23.2693  -19.4769
            11  O1a O    22.0352  -17.3889
            12  O1a O    28.1181  -19.4126
            13  O1a O    26.8254  -13.1309
            14  O1a O    25.7084  -20.8455
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1 #Up
            14    7   9 1
///
ENTRY       D00626                      Drug
NAME        Candesartan cilexetil (JP18/USP);
            Atacand (TN)
FORMULA     C33H34N6O6
EXACT_MASS  610.254
MOL_WEIGHT  610.6597
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG02970  CES substrate
REMARK      Same as: C07709
            Therapeutic category: 2149 2179
            ATC code: C09CA06
            Chemical structure group: DG00350
            Product (DG00350): D00626<JP/US>
            Product (mixture): D07569<JP> D09196<JP/US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Candesartan [DR:D00522]
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 145040-37-5
            PubChem: 7847692
            ChEBI: 3348
            LigandBox: D00626
ATOM        45
            1   C8y C    22.5038  -13.1468
            2   N4y N    22.0601  -11.8210
            3   C8y C    23.8997  -13.1525
            4   C8y C    21.8032  -14.3557
            5   C8y C    23.1989  -10.9859
            6   C1b C    20.8336  -11.1319
            7   N5x N    24.3377  -11.8210
            8   C8x C    24.5946  -14.3615
            9   C8x C    22.4981  -15.5646
            10  C7a C    21.0907  -15.5587
            11  O2a O    23.1989   -9.5843
            12  C8y C    19.6306  -11.8561
            13  C8x C    23.8938  -15.5704
            14  O7a O    19.6890  -15.5470
            15  O6a O    21.7739  -16.7735
            16  C1b C    24.4135   -8.8836
            17  C8x C    18.3983  -11.1729
            18  C8x C    19.6597  -13.2343
            19  C1c C    18.9882  -16.7501
            20  C1a C    24.4135   -7.4820
            21  C8x C    17.1953  -11.8971
            22  C8x C    18.4451  -13.9819
            23  O7a O    17.5923  -16.7501
            24  C1a C    19.6773  -17.9590
            25  C8y C    17.2302  -13.2987
            26  C7a C    16.8974  -17.9531
            27  C8y C    16.0215  -14.0170
            28  O7a O    15.5075  -17.9531
            29  O6a O    17.5923  -19.1680
            30  C8y C    14.7892  -13.3395
            31  C8x C    16.0447  -15.4186
            32  C1y C    14.8067  -19.1620
            33  C8y C    14.7658  -11.9321
            34  C8x C    13.5920  -14.0578
            35  C8x C    14.8417  -16.1428
            36  C1x C    13.4167  -19.1620
            37  C1x C    15.5075  -20.3769
            38  N4x N    13.6328  -11.1261
            39  N5x N    15.8987  -11.0853
            40  C8x C    13.6211  -15.4654
            41  C1x C    12.7159  -20.3769
            42  C1x C    14.8126  -21.5858
            43  N5x N    14.0416   -9.7829
            44  N5x N    15.4433   -9.7595
            45  C1x C    13.4167  -21.5858
BOND        50
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   14  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   21  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1
            40   36  41 1
            41   37  42 1
            42   38  43 1
            43   39  44 1
            44   41  45 1
            45    5   7 2
            46    9  13 1
            47   22  25 2
            48   35  40 2
            49   42  45 1
            50   43  44 2
///
ENTRY       D00627                      Drug
NAME        Telmisartan (JP18/USP/INN);
            Micardis (TN)
FORMULA     C33H30N4O2
EXACT_MASS  514.2369
MOL_WEIGHT  514.6169
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C07710
            Therapeutic category: 2149
            ATC code: C09CA07
            Product: D00627<JP/US>
            Product (mixture): D09219<JP/US> D09743<JP/US> D10805<JP>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 144701-48-4
            PubChem: 7847693
            ChEBI: 9434
            PDB-CCD: TLS
            LigandBox: D00627
            NIKKAJI: J556.167A
ATOM        39
            1   C8x C     6.3000   -7.3500
            2   C8x C     6.3000   -8.7500
            3   C8x C     7.5124   -9.4500
            4   C8x C     8.7249   -8.7500
            5   C8y C     8.7249   -7.3500
            6   C8y C     7.5124   -6.6500
            7   C8y C     9.9560   -6.6390
            8   C8x C    11.1612   -7.3347
            9   C8x C    12.3735   -6.6346
            10  C8y C    12.3735   -5.2346
            11  C8x C    11.1683   -4.5389
            12  C8x C     9.9559   -5.2390
            13  C6a C     7.5124   -5.2502
            14  O6a O     6.2832   -4.5403
            15  O6a O     8.7080   -4.5598
            16  C1b C    13.5914   -4.5312
            17  N4y N    14.8034   -5.2307
            18  C8y C    15.2226   -6.5648
            19  C8y C    16.6225   -6.5780
            20  N5x N    17.0677   -5.2506
            21  C8y C    15.9428   -4.4171
            22  C1b C    15.9551   -3.0100
            23  C1b C    17.1773   -2.3185
            24  C1a C    18.3595   -3.0151
            25  C8x C    14.5112   -7.7706
            26  C8y C    15.1998   -9.0596
            27  C8x C    16.5998   -9.0027
            28  C8y C    17.3111   -7.7969
            29  C1a C    18.6894   -7.7394
            30  C8y C    14.5146  -10.2563
            31  N4y N    13.1146  -10.2563
            32  C1a C    12.4229   -9.0592
            33  C8y C    12.6819  -11.5878
            34  C8y C    13.8146  -12.4107
            35  N5x N    14.9472  -11.5878
            36  C8x C    13.8146  -13.8107
            37  C8x C    12.5931  -14.5162
            38  C8x C    11.3745  -13.8131
            39  C8x C    11.3745  -12.3904
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 2
            16   13  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   18  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   19  28 2
            32   28  29 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   33  34 2
            38   34  35 1
            39   30  35 2
            40   34  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   39  33 1
///
ENTRY       D00628                      Drug
NAME        Secalciferol (JAN/USAN/INN);
            Osteo D (TN)
FORMULA     C27H44O3
EXACT_MASS  416.329
MOL_WEIGHT  416.6365
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
REMARK      Same as: C07712
EFFICACY    Antirachitic, Regulator (calcium), Vitamin D receptor agonist
COMMENT     Vitamin D analog
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 55721-11-4
            PubChem: 7847694
            ChEBI: 28818
            LigandBox: D00628
            NIKKAJI: J458.721I
ATOM        30
            1   C1x C    22.6100  -21.4200
            2   C1x C    22.6100  -22.8200
            3   C2y C    23.8224  -23.5200
            4   C1y C    25.0349  -22.8200
            5   C1z C    25.0349  -21.4200
            6   C1x C    23.8224  -20.7200
            7   C1x C    26.3664  -23.2526
            8   C1x C    27.1893  -22.1200
            9   C1y C    26.3664  -20.9874
            10  C1a C    25.0349  -20.0200
            11  C2b C    23.8224  -24.9198
            12  C2b C    22.5932  -25.6297
            13  C2y C    22.5932  -27.0297
            14  C1x C    21.3976  -27.7200
            15  C1y C    21.3976  -29.1200
            16  C1x C    22.6100  -29.8200
            17  C1x C    23.8056  -29.1297
            18  C2y C    23.8056  -27.7297
            19  C2a C    25.0180  -27.0297
            20  O1a O    20.2021  -29.8104
            21  C1c C    26.7975  -19.6606
            22  C1b C    28.1975  -19.6606
            23  C1a C    25.9835  -18.5400
            24  C1b C    28.8966  -18.4499
            25  C1c C    30.3097  -18.4497
            26  O1a O    31.0233  -19.6847
            27  C1d C    30.9965  -17.2599
            28  O1a O    32.4097  -17.2595
            29  C1a C    30.3127  -16.0760
            30  C1a C    31.7132  -18.5006
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23    9  21 1
            24   21  22 1
            25   21  23 1 #Down
            26   22  24 1
            27   24  25 1
            28   25  26 1 #Down
            29   25  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
///
ENTRY       D00629                      Drug
NAME        Nitrendipine (JP18/USAN/INN);
            Baypress (TN)
FORMULA     C18H20N2O6
EXACT_MASS  360.1321
MOL_WEIGHT  360.3612
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07713
            Therapeutic category: 2171
            ATC code: C08CA08
            Product: D00629<JP>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 39562-70-4
            PubChem: 7847695
            ChEBI: 7582
            LigandBox: D00629
            NIKKAJI: J16.451H
ATOM        26
            1   C1y C    25.6841  -15.5925
            2   C2y C    24.4825  -14.8986
            3   C2y C    26.9031  -14.8986
            4   C8y C    25.6782  -16.9923
            5   C2y C    24.4825  -13.4930
            6   C7a C    23.2752  -15.5868
            7   C2y C    26.9031  -13.4930
            8   C7a C    28.1161  -15.5925
            9   C8x C    24.4651  -17.6981
            10  C8x C    26.8914  -17.6981
            11  N1x N    25.6841  -12.7931
            12  C1a C    23.2752  -12.7815
            13  O7a O    22.0622  -14.8926
            14  O6a O    23.2812  -16.9923
            15  C1a C    28.1221  -12.7931
            16  O7a O    29.3294  -14.8986
            17  O6a O    28.1221  -16.9982
            18  C8y C    24.4651  -19.0979
            19  C8x C    26.8914  -19.1037
            20  C1b C    20.8491  -15.5809
            21  C1a C    30.5424  -15.5925
            22  C8x C    25.6724  -19.7977
            23  N2b N    23.2578  -19.7977 #+
            24  C1a C    19.6359  -14.8811
            25  O3a O    22.0447  -19.0920
            26  O3a O    23.2695  -21.1974 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18   10  19 1
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   23  25 2
            25   23  26 1
            26    7  11 1
            27   19  22 2
///
ENTRY       D00630                      Drug
NAME        Isosorbide mononitrate (JP18/USP/INN);
            Imdur (TN);
            Ismo (TN)
FORMULA     C6H9NO6
EXACT_MASS  191.043
MOL_WEIGHT  191.1388
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
REMARK      Same as: C07714
            Therapeutic category: 2171
            ATC code: C01DA14
            Chemical structure group: DG01270
            Product (DG01270): D00516<JP/US> D00630<JP/US>
EFFICACY    Vasodilator (coronary)
  DISEASE   Angina pectoris [DS:H01632]
COMMENT     Organic nitrate
            Osmotic diuretic
            Nitric oxide donor
INTERACTION  
DBLINKS     CAS: 16051-77-7
            PubChem: 7847696
            ChEBI: 6062
            LigandBox: D00630
            NIKKAJI: J22.753F
ATOM        13
            1   C1y C    32.1300  -17.9200
            2   C1y C    32.1300  -16.5200
            3   C1y C    30.8000  -16.1000
            4   C1x C    30.0300  -17.2200
            5   O2x O    30.8000  -18.3400
            6   C1y C    33.4600  -18.3400
            7   C1x C    34.2300  -17.2200
            8   O2x O    33.4600  -16.1000
            9   O2a O    33.8100  -19.6700
            10  O1a O    30.3800  -14.7700
            11  N2b N    35.2100  -19.6700 #+
            12  O3a O    35.9100  -20.8600 #-
            13  O3a O    35.9100  -18.3400
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    6   9 1 #Up
            11    3  10 1 #Down
            12    9  11 1
            13   11  12 1
            14   11  13 2
///
ENTRY       D00631                      Drug
NAME        Bepridil hydrochloride (USAN);
            Bepridil hydrochloride hydrate (JAN);
            Vascor (TN)
FORMULA     C24H34N2O. HCl. H2O
EXACT_MASS  420.2544
MOL_WEIGHT  421.0158
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 2129
            ATC code: C08EA02
            Chemical structure group: DG00333
            Product (DG00333): D00631<JP>
EFFICACY    Antiarrhythmic, Vasodilator (coronary), Calcium channel blocker, Sodium channel blocker, Potassium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNA5 [HSA:3741] [KO:K04878]
            KCND3 [HSA:3752] [KO:K04893]
            KCNJ3 [HSA:3760] [KO:K04997]
            KCNJ5 [HSA:3762] [KO:K04999]
            KCNJ8 [HSA:3764] [KO:K05001]
            KCNJ11 [HSA:3767] [KO:K05004]
            KCNJ12 [HSA:3768] [KO:K05005]
            ATP1A [HSA:476 477 478 480] [KO:K01539]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 74764-40-2
            PubChem: 7847697
            ChEBI: 52715
            LigandBox: D00631
            NIKKAJI: J395.749G
ATOM        29
            1   N1c N    23.4624  -19.3400
            2   C1b C    24.6731  -20.0358
            3   C1b C    22.2518  -20.0418
            4   C1c C    25.8837  -19.3400
            5   C8y C    21.0411  -19.3400
            6   N1y N    27.1003  -20.0358
            7   C1b C    25.8837  -17.9363
            8   C8x C    19.8305  -20.0418
            9   C8x C    21.0411  -17.9421
            10  C1x C    28.2348  -19.2112
            11  C1x C    27.5330  -21.3693
            12  O2a O    27.0944  -17.2402
            13  C8x C    18.6141  -19.3400
            14  C8x C    19.8305  -17.2402
            15  C1x C    29.3695  -20.0358
            16  C1x C    28.9309  -21.3693
            17  C1b C    28.3108  -17.9363
            18  C8x C    18.6141  -17.9421
            19  C1c C    29.5214  -17.2345
            20  C1a C    30.7321  -17.9363
            21  C1a C    29.5214  -15.8367
            22  C8y C    23.4599  -17.9200
            23  C8x C    24.6637  -17.2222
            24  C8x C    24.6612  -15.8222
            25  C8x C    23.4475  -15.1243
            26  C8x C    22.2437  -15.8222
            27  C8x C    22.2462  -17.2222
            28  O0  O    36.0999  -19.7939
            29  X   Cl   33.2761  -19.7939
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   14  18 1
            22   15  16 1
            23    1  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
///
ENTRY       D00632                      Drug
NAME        Dobutamine hydrochloride (JP18/USP);
            Dobutrex (TN)
FORMULA     C18H23NO3. HCl
EXACT_MASS  337.1445
MOL_WEIGHT  337.8411
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Therapeutic category: 2119 7990
            ATC code: C01CA07
            Chemical structure group: DG00216
            Product (DG00216): D00632<JP/US>
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 49745-95-1
            PubChem: 7847698
            ChEBI: 4671
            LigandBox: D00632
            NIKKAJI: J550.742A
ATOM        23
            1   C8y C    14.3500  -16.3800
            2   C8x C    13.1600  -15.6800
            3   C8x C    14.3500  -17.7800
            4   C1b C    15.6100  -15.6800
            5   C8y C    11.9700  -16.3800
            6   C8x C    13.1600  -18.4800
            7   C1b C    16.8000  -16.3800
            8   C8y C    11.9700  -17.7800
            9   O1a O    10.7100  -15.6800
            10  N1b N    18.0600  -15.6800
            11  O1a O    10.7800  -18.4800
            12  C1c C    19.2500  -16.3800
            13  C1b C    20.4400  -15.6800
            14  C1a C    19.2500  -17.7800
            15  C1b C    21.7000  -16.3800
            16  C8y C    22.8900  -15.6800
            17  C8x C    24.0800  -16.3800
            18  C8x C    22.8900  -14.2800
            19  C8x C    25.3400  -15.6800
            20  C8x C    24.0800  -13.5800
            21  C8y C    25.3400  -14.2800
            22  O1a O    26.5300  -13.5800
            23  X   Cl   26.0400  -18.4800
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
///
ENTRY       D00633                      Drug
NAME        Dopamine hydrochloride (JP18/USP);
            Actopamin (TN);
            Intropin (TN)
FORMULA     C8H11NO2. HCl
EXACT_MASS  189.0557
MOL_WEIGHT  189.6394
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
            Neuropsychiatric agent
             DG01472  Dopamine agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
              DG03179  MAOB substrate
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Therapeutic category: 2119
            ATC code: C01CA04
            Chemical structure group: DG00213
            Product (DG00213): D00633<JP/US>
EFFICACY    Cardiotonic, Dopamine receptor agonist
  DISEASE   Myocardial infarction [DS:H01730]
COMMENT     Catecholamine derivative
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
METABOLISM  Enzyme: MAOB [HSA:4129], COMT [HSA:1312]
            Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 62-31-7
            PubChem: 7847699
            ChEBI: 4698
            LigandBox: D00633
            NIKKAJI: J237.158H
ATOM        12
            1   C8y C    28.7000  -14.7000
            2   C8x C    27.5100  -14.0000
            3   C8x C    28.7000  -16.1000
            4   C1b C    29.8900  -14.0000
            5   C8y C    26.3200  -14.7000
            6   C8x C    27.5100  -16.8000
            7   C1b C    31.1500  -14.7000
            8   C8y C    26.3200  -16.1000
            9   O1a O    25.0600  -14.0000
            10  N1a N    32.3400  -14.0000
            11  O1a O    25.0600  -16.8000
            12  X   Cl   32.5500  -16.8000
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2
///
ENTRY       D00634                      Drug
NAME        Bisoprolol fumarate (JP18/USP);
            Zebeta (TN)
FORMULA     (C18H31NO4)2. C4H4O4
EXACT_MASS  766.4616
MOL_WEIGHT  766.9582
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2123
            ATC code: C07AB07
            Chemical structure group: DG00316
            Product (DG00316): D02342<JP> D00634<JP/US>
            Product (mixture): D10275<US>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 104344-23-2
            PubChem: 7847700
            ChEBI: 3128
            LigandBox: D00634
            NIKKAJI: J440.988D
ATOM        54
            1   C2b C    24.3463   -9.3353
            2   C2b C    25.5331   -8.6372
            3   C6a C    23.1595   -8.7070
            4   C6a C    26.7896   -9.3353
            5   O6a O    21.9030   -9.4051
            6   O6a O    23.1595   -7.2410
            7   O6a O    27.9764   -8.6372
            8   O6a O    26.7896  -10.7315
            9   C8y C    11.2700   -7.3500
            10  C8x C    12.5300   -8.0500
            11  C8x C    10.0800   -8.0500
            12  O2a O    11.2700   -5.9500
            13  C8x C    12.5300   -9.4500
            14  C8x C    10.0800   -9.4500
            15  C1b C    12.5300   -5.3200
            16  C8y C    11.2700  -10.1500
            17  C1c C    13.7200   -5.9500
            18  C1b C    11.2700  -11.5500
            19  C1b C    14.9100   -5.3200
            20  O1a O    13.7200   -7.3500
            21  O2a O    10.0800  -12.2500
            22  N1b N    16.1700   -5.9500
            23  C1b C     8.8900  -11.5500
            24  C1c C    17.3600   -5.3200
            25  C1b C     7.7000  -12.2500
            26  C1a C    18.5500   -5.9500
            27  C1a C    17.3600   -3.9200
            28  O2a O     6.5100  -11.5500
            29  C1c C     5.3200  -12.2500
            30  C1a C     4.0600  -11.5500
            31  C1a C     5.3200  -13.6500
            32  C8y C    11.2700   -7.3500
            33  C8x C    12.5300   -8.0500
            34  C8x C    12.5300   -9.4500
            35  C8y C    11.2700  -10.1500
            36  C1b C    11.2700  -11.5500
            37  O2a O    10.0800  -12.2500
            38  C1b C     8.8900  -11.5500
            39  C1b C     7.7000  -12.2500
            40  O2a O     6.5100  -11.5500
            41  C1c C     5.3200  -12.2500
            42  C1a C     4.0600  -11.5500
            43  C1a C     5.3200  -13.6500
            44  C8x C    10.0800   -9.4500
            45  C8x C    10.0800   -8.0500
            46  O2a O    11.2700   -5.9500
            47  C1b C    12.5300   -5.3200
            48  C1c C    13.7200   -5.9500
            49  C1b C    14.9100   -5.3200
            50  N1b N    16.1700   -5.9500
            51  C1c C    17.3600   -5.3200
            52  C1a C    18.5500   -5.9500
            53  C1a C    17.3600   -3.9200
            54  O1a O    13.7200   -7.3500
BOND        53
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   15  17 1
            16   16  18 1
            17   17  19 1
            18   17  20 1
            19   18  21 1
            20   19  22 1
            21   21  23 1
            22   22  24 1
            23   23  25 1
            24   24  26 1
            25   24  27 1
            26   25  28 1
            27   28  29 1
            28   29  30 1
            29   29  31 1
            30   14  16 2
            31   32  33 1
            32   32  45 2
            33   32  46 1
            34   33  34 2
            35   45  44 1
            36   46  47 1
            37   34  35 1
            38   47  48 1
            39   35  36 1
            40   48  49 1
            41   48  54 1
            42   36  37 1
            43   49  50 1
            44   37  38 1
            45   50  51 1
            46   38  39 1
            47   51  52 1
            48   51  53 1
            49   39  40 1
            50   40  41 1
            51   41  42 1
            52   41  43 1
            53   44  35 2
BRACKET     1     2.5900  -14.3500    2.5900   -3.3600
            1    19.8800   -3.3600   19.8800  -14.3500
            1  2
  ORIGINAL  1    9  10  13  16  18  21  23  25  28  29  30  31  14  11  12  15
            1   17  19  22  24  26  27  20
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54
///
ENTRY       D00635                      Drug
NAME        Metoprolol succinate (USP);
            Toprol XL (TN)
FORMULA     (C15H25NO3)2. C4H6O4
EXACT_MASS  652.3935
MOL_WEIGHT  652.8158
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AB02
            Chemical structure group: DG00313
            Product (DG00313): D00601<JP/US> D00635<US>
            Product (mixture): D10273<US>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
            Angina pectoris [DS:H06132]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 98418-47-4
            PubChem: 7847701
            ChEBI: 6905
            LigandBox: D00635
ATOM        46
            1   C1b C    31.7165  -26.4564
            2   C1b C    32.9266  -25.7589
            3   C6a C    30.4992  -25.7659
            4   C6a C    34.1437  -26.4494
            5   O6a O    29.2892  -26.4634
            6   O6a O    30.4992  -24.3637
            7   O6a O    35.3538  -25.7517
            8   O6a O    34.1437  -27.8587
            9   O2a O    17.6400  -23.5900
            10  C1b C    18.9000  -22.8900
            11  C1c C    20.0900  -23.5900
            12  C1b C    21.2800  -22.8900
            13  O1a O    20.0900  -24.9900
            14  N1b N    22.5400  -23.5900
            15  C1c C    23.7300  -22.8900
            16  C1a C    24.9200  -23.5900
            17  C1a C    23.7300  -21.5600
            18  C8y C    17.6400  -24.9900
            19  C8x C    16.4276  -25.6900
            20  C8x C    16.4276  -27.0900
            21  C8y C    17.6400  -27.7900
            22  C8x C    18.8524  -27.0900
            23  C8x C    18.8524  -25.6900
            24  C1b C    17.6400  -29.1900
            25  C1b C    16.4276  -29.8900
            26  O2a O    15.2321  -29.1996
            27  C1a C    14.0447  -29.8851
            28  O2a O    17.6400  -23.5900
            29  C1b C    18.9000  -22.8900
            30  C1c C    20.0900  -23.5900
            31  C1b C    21.2800  -22.8900
            32  N1b N    22.5400  -23.5900
            33  C1c C    23.7300  -22.8900
            34  C1a C    24.9200  -23.5900
            35  C1a C    23.7300  -21.5600
            36  O1a O    20.0900  -24.9900
            37  C8y C    17.6400  -24.9900
            38  C8x C    16.4276  -25.6900
            39  C8x C    16.4276  -27.0900
            40  C8y C    17.6400  -27.7900
            41  C8x C    18.8524  -27.0900
            42  C8x C    18.8524  -25.6900
            43  C1b C    17.6400  -29.1900
            44  C1b C    16.4276  -29.8900
            45  O2a O    15.2321  -29.1996
            46  C1a C    14.0447  -29.8851
BOND        45
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   11  13 1
            12   12  14 1
            13   14  15 1
            14   15  16 1
            15   15  17 1
            16    9  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   30  36 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   28  37 1
            36   37  38 2
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 2
            41   37  42 1
            42   40  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
BRACKET     1    11.8300  -31.1500   11.8300  -20.5800
            1    26.9500  -20.5800   26.9500  -31.1500
            1  2
  ORIGINAL  1    9  10  11  12  14  15  16  17  13  18  19  20  21  22  23  24
            1   25  26  27
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46
///
ENTRY       D00636                      Drug
NAME        Amiodarone hydrochloride (JP18/USP);
            Ancaron (TN);
            Cordarone (TN);
            Nexterone (TN)
FORMULA     C25H29I2NO3. HCl
EXACT_MASS  681.0004
MOL_WEIGHT  681.7725
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2129
            ATC code: C01BD01
            Chemical structure group: DG00204
            Product (DG00204): D00636<JP/US>
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCND3 [HSA:3752] [KO:K04893]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNJ3 [HSA:3760] [KO:K04997]
            KCNJ5 [HSA:3762] [KO:K04999]
            KCNJ8 [HSA:3764] [KO:K05001]
            KCNJ11 [HSA:3767] [KO:K05004]
            KCNJ12 [HSA:3768] [KO:K05005]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 19774-82-4
            PubChem: 7847702
            ChEBI: 2664
            LigandBox: D00636
            NIKKAJI: J231.357J
ATOM        32
            1   X   Cl   30.8700  -29.7500
            2   C8x C    16.7300  -27.2300
            3   C8x C    16.7300  -28.6300
            4   C8x C    17.9424  -29.3300
            5   C8y C    19.1549  -28.6300
            6   C8y C    19.1549  -27.2300
            7   C8x C    17.9424  -26.5300
            8   O2x O    20.4864  -29.0626
            9   C8y C    21.3093  -27.9300
            10  C8y C    20.4864  -26.7974
            11  C5a C    20.4864  -25.3974
            12  C8y C    21.7108  -24.6902
            13  O5a O    19.2971  -24.7108
            14  C8x C    22.9237  -25.3902
            15  C8y C    24.1360  -24.6900
            16  C8y C    24.1357  -23.2900
            17  C8y C    22.9229  -22.5900
            18  C8x C    21.7105  -23.2902
            19  O2a O    25.3499  -22.5887
            20  X   I    25.3678  -25.4007
            21  X   I    22.9222  -21.2104
            22  C1b C    26.5641  -23.2894
            23  C1b C    27.7419  -22.6091
            24  N1c N    28.9383  -23.2997
            25  C1b C    30.1249  -22.6143
            26  C1b C    28.9387  -24.7097
            27  C1a C    30.1297  -25.3972
            28  C1a C    31.3168  -23.3024
            29  C1b C    22.6800  -27.9300
            30  C1b C    23.3800  -29.1424
            31  C1b C    24.7798  -29.1424
            32  C1a C    25.4703  -30.3380
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   16  19 1
            21   15  20 1
            22   17  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   26  27 1
            29   25  28 1
            30    9  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
///
ENTRY       D00637                      Drug
NAME        Disopyramide phosphate (JAN/USP);
            Norpace (TN)
FORMULA     C21H29N3O. H3PO4
EXACT_MASS  437.208
MOL_WEIGHT  437.4696
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07740
            Therapeutic category: 2129
            ATC code: C01BA03
            Chemical structure group: DG00194
            Product (DG00194): D00303<JP> D00637<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 22059-60-5
            PubChem: 7847703
            ChEBI: 4658
            LigandBox: D00637
            NIKKAJI: J289.957D
ATOM        30
            1   P1b P    35.9712  -15.3016
            2   O1c O    37.3683  -15.3074
            3   O1c O    35.9655  -16.6987
            4   O1c O    34.5741  -15.3016
            5   O1c O    35.9655  -13.8986
            6   C8x C    25.2790  -16.8457
            7   C8x C    25.2790  -18.2076
            8   C8x C    26.4584  -18.8885
            9   N5x N    27.6379  -18.2076
            10  C8y C    27.6379  -16.8457
            11  C8x C    26.4584  -16.1647
            12  C8x C    29.9967  -18.2076
            13  C8y C    29.9967  -16.8457
            14  C1d C    28.8173  -16.1647
            15  C8x C    31.1762  -18.8885
            16  C8x C    32.3556  -18.2076
            17  C8x C    32.3556  -16.8457
            18  C8x C    31.1762  -16.1647
            19  C1b C    28.8173  -14.8028
            20  C1b C    29.9988  -14.1207
            21  C5a C    26.8208  -15.0752
            22  N1a N    26.8208  -13.7133
            23  O5a O    25.6650  -15.7548
            24  N1c N    29.9988  -12.6240
            25  C1c C    31.1623  -11.9521
            26  C1c C    28.8034  -11.9337
            27  C1a C    27.6325  -12.6097
            28  C1a C    28.8036  -10.5810
            29  C1a C    32.3174  -12.6190
            30  C1a C    31.1624  -10.5812
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1
            25   24  25 1
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   25  29 1
            30   25  30 1
///
ENTRY       D00638                      Drug
NAME        Flecainide acetate (JP18/USP);
            Tambocor (TN)
FORMULA     C17H20F6N2O3. C2H4O2
EXACT_MASS  474.1589
MOL_WEIGHT  474.3947
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2129
            ATC code: C01BC04
            Chemical structure group: DG00201
            Product (DG00201): D00638<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
  DISEASE   Atrial fibrillation/flutter [DS:H00731]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 54143-56-5
            PubChem: 7847704
            ChEBI: 5091
            LigandBox: D00638
            NIKKAJI: J244.931E
ATOM        32
            1   C1x C     3.7100  -14.3500
            2   C1x C     3.7100  -15.7500
            3   N1x N     4.9224  -16.4500
            4   C1y C     6.1349  -15.7500
            5   C1x C     6.1349  -14.3500
            6   C1x C     4.9224  -13.6500
            7   C1b C     7.3660  -16.4610
            8   N1b N     8.5712  -15.7653
            9   C5a C     9.7535  -16.4481
            10  C8y C    10.9475  -15.7588
            11  O5a O     9.7535  -17.8498
            12  C8y C    12.1354  -16.4448
            13  C8x C    13.3479  -15.7449
            14  C8x C    13.3480  -14.3449
            15  C8y C    12.1601  -13.6589
            16  C8x C    10.9476  -14.3588
            17  O2a O    12.1601  -12.2501
            18  C1b C    13.3874  -11.5414
            19  C1d C    14.5904  -12.2360
            20  X   F    15.8028  -12.9360
            21  X   F    13.8771  -13.4722
            22  X   F    15.2764  -11.0472
            23  O2a O    12.1354  -17.8498
            24  C1b C    13.3288  -18.5389
            25  C1d C    14.5148  -17.8542
            26  X   F    15.7273  -17.1542
            27  X   F    15.2066  -19.0527
            28  X   F    13.8071  -16.6279
            29  C6a C    19.2500  -15.3300
            30  C1a C    20.4639  -16.0327
            31  O6a O    18.0419  -16.0327
            32  O6a O    19.2500  -13.9303
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   25  28 1
            30   29  30 1
            31   29  31 1
            32   29  32 2
///
ENTRY       D00639                      Drug
NAME        Mexiletine hydrochloride (JP18/USP);
            Mexitil (TN)
FORMULA     C11H17NO. HCl
EXACT_MASS  215.1077
MOL_WEIGHT  215.7197
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1900 2129
            ATC code: C01BB02
            Chemical structure group: DG00197
            Product (DG00197): D00639<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 5370-01-4
            PubChem: 7847705
            ChEBI: 6917
            LigandBox: D00639
            NIKKAJI: J220.000G
ATOM        14
            1   C8y C    22.8402  -16.9926
            2   C8y C    21.6292  -17.7005
            3   C8y C    22.8402  -15.6003
            4   O2a O    24.0511  -17.6946
            5   C8x C    20.4125  -16.9926
            6   C1a C    21.6292  -19.0986
            7   C8x C    21.6292  -14.8984
            8   C1a C    24.0511  -14.8984
            9   C1b C    25.2563  -16.9926
            10  C8x C    20.4125  -15.6003
            11  C1c C    26.4730  -17.6946
            12  C1a C    26.4730  -19.0986
            13  N1a N    27.6840  -16.9926
            14  X   Cl   31.3883  -16.8932
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13    7  10 1
///
ENTRY       D00640                      Drug
NAME        Propafenone hydrochloride (JP18/USP);
            Rythmol (TN)
FORMULA     C21H27NO3. HCl
EXACT_MASS  377.1758
MOL_WEIGHT  377.9049
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2129
            ATC code: C01BC03
            Chemical structure group: DG00200
            Product (DG00200): D00640<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 34183-22-7
            PubChem: 7847706
            ChEBI: 8466
            LigandBox: D00640
            NIKKAJI: J252.813D
ATOM        26
            1   C8y C    27.3415  -18.7772
            2   C8y C    27.3474  -20.1862
            3   O2a O    26.1247  -18.0844
            4   C8x C    28.5641  -18.0785
            5   C5a C    26.1363  -20.8906
            6   C8x C    28.5641  -20.8849
            7   C1b C    26.1363  -16.6871
            8   C8x C    29.7753  -18.7772
            9   C1b C    24.9311  -20.1919
            10  O5a O    26.1422  -22.2880
            11  C8x C    29.7693  -20.1803
            12  C1c C    24.9311  -15.9825
            13  C1b C    23.7259  -20.8965
            14  C1b C    23.7259  -16.6928
            15  O1a O    24.9253  -14.5851
            16  C8y C    22.5090  -20.2036
            17  N1b N    22.5149  -15.9941
            18  C8x C    22.5090  -18.8005
            19  C8x C    21.3097  -20.9082
            20  C1b C    21.3097  -16.6987
            21  C8x C    21.2921  -18.1135
            22  C8x C    20.0869  -20.2212
            23  C1b C    20.0928  -16.0000
            24  C8x C    20.0754  -18.8121
            25  C1a C    18.8819  -16.7045
            26  X   Cl   31.8596  -18.4395
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25    8  11 2
            26   22  24 1
///
ENTRY       D00641                      Drug
NAME        Quinfamide (USAN/INN);
            Amenide (TN)
FORMULA     C16H13Cl2NO4
EXACT_MASS  353.0222
MOL_WEIGHT  354.1847
EFFICACY    Amebicide
COMMENT     Quinoline derivative
DBLINKS     CAS: 62265-68-3
            PubChem: 7847707
            LigandBox: D00641
            NIKKAJI: J18.454C
ATOM        23
            1   C8x C    31.9395  -17.3802
            2   C8y C    31.9395  -18.7799
            3   C8x C    33.1518  -19.4798
            4   C8y C    34.3639  -18.7799
            5   C8y C    34.3639  -17.3802
            6   C8x C    33.1518  -16.6805
            7   C1x C    35.5760  -19.4798
            8   C1x C    36.7883  -18.7799
            9   C1x C    36.7883  -17.3802
            10  N1y N    35.5760  -16.6805
            11  C5a C    35.5760  -15.2808
            12  C1c C    36.7903  -14.5798
            13  O5a O    34.3659  -14.5821
            14  X   Cl   38.0041  -15.2806
            15  X   Cl   36.7903  -13.1812
            16  O7a O    30.7274  -19.4798
            17  C7a C    29.5145  -18.7795
            18  C8y C    28.3013  -19.4800
            19  O6a O    29.5145  -17.3802
            20  O2x O    27.1753  -18.6000
            21  C8x C    25.9876  -19.3923
            22  C8x C    26.3741  -20.7666
            23  C8x C    27.8006  -20.8237
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 1
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
///
ENTRY       D00642                      Drug
NAME        Quinidine gluconate (USP);
            Quinaglute (TN)
FORMULA     C20H24N2O2. C6H12O7
EXACT_MASS  520.2421
MOL_WEIGHT  520.572
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      ATC code: C01BA01
            Chemical structure group: DG00192
            Product (DG00192): D00642<US> D02272<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 7054-25-3
            PubChem: 7847708
            ChEBI: 27502
            LigandBox: D00642
            NIKKAJI: J231.528I
ATOM        37
            1   C8y C    17.1259  -25.8770
            2   C8y C    18.3511  -25.1828
            3   C8y C    17.1200  -27.2832
            4   C8x C    15.9240  -25.1769
            5   C1c C    18.3568  -23.7825
            6   C8x C    19.5645  -25.8887
            7   C8x C    15.9240  -27.9891
            8   N5x N    18.3394  -27.9948
            9   C8y C    14.7046  -25.8770
            10  C1y C    19.5762  -23.0824
            11  O1a O    17.1374  -23.0707
            12  C8x C    19.5588  -27.2949
            13  C8x C    14.7046  -27.2832
            14  O2a O    13.4911  -25.1769
            15  N1y N    21.0115  -22.2073
            16  C1x C    18.8470  -22.0381
            17  C1a C    13.4911  -23.7766
            18  C1x C    21.0115  -20.9704
            19  C1x C    22.5109  -23.0124
            20  C1y C    20.2589  -21.2038
            21  C1y C    20.2647  -20.2178
            22  C1x C    21.8167  -21.9038
            23  C2b C    19.7280  -18.9109
            24  C2a C    20.5914  -17.8024
            25  C1c C    28.2753  -26.6350
            26  C1c C    27.0735  -25.9406
            27  C1c C    29.4887  -25.9406
            28  O1a O    28.2753  -28.0410
            29  C1c C    25.8598  -26.6350
            30  O1a O    27.0735  -24.5346
            31  C6a C    30.7024  -26.6350
            32  O1a O    29.4887  -24.5346
            33  C1b C    24.6464  -25.9406
            34  O1a O    25.8598  -28.0410
            35  O6a O    31.9158  -25.9406
            36  O6a O    30.7024  -28.0410
            37  O1a O    23.4327  -26.6350
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
            28   25  26 1
            29   25  27 1
            30   25  28 1 #Up
            31   26  29 1
            32   26  30 1 #Up
            33   27  31 1
            34   27  32 1 #Up
            35   29  33 1
            36   29  34 1 #Down
            37   31  35 1
            38   31  36 2
            39   33  37 1
///
ENTRY       D00643                      Drug
NAME        Quinidine polygalacturonate;
            Cardioquin (TN)
FORMULA     C20H24N2O2. (C6H10O7)mon
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      ATC code: C01BA01
            Chemical structure group: DG00192
            Product (DG00192): D00642<US> D02272<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 27555-34-6
            PubChem: 7847709
            LigandBox: D00643
ATOM        37
            1   C8y C    15.8200  -25.3400
            2   C8y C    17.0100  -24.6400
            3   C8y C    15.8200  -26.7400
            4   C8x C    14.5600  -24.6400
            5   C1c C    17.0100  -23.2400
            6   C8x C    18.2000  -25.3400
            7   C8x C    14.5600  -27.4400
            8   N5x N    17.0100  -27.4400
            9   C8y C    13.3700  -25.3400
            10  C1y C    18.2700  -22.5400
            11  O1a O    15.8200  -22.5400
            12  C8x C    18.2000  -26.7400
            13  C8x C    13.3700  -26.7400
            14  O2a O    12.1800  -24.6400
            15  N1y N    19.6700  -21.6300
            16  C1x C    17.5000  -21.4900
            17  C1a C    12.1800  -23.2400
            18  C1x C    19.6700  -20.4400
            19  C1x C    21.2100  -22.4700
            20  C1y C    18.9000  -20.6500
            21  C1y C    18.9000  -19.6700
            22  C1x C    20.5100  -21.3500
            23  C2b C    18.4100  -18.3400
            24  C2a C    19.2500  -17.2200
            25  C1c C    26.9500  -26.0400
            26  C1c C    25.7600  -25.4100
            27  C1c C    28.1400  -25.4100
            28  O1a O    26.9500  -27.5100
            29  C1c C    24.5000  -26.0400
            30  O1a O    25.7600  -23.9400
            31  C6a C    29.4000  -26.0400
            32  O1a O    28.1400  -23.9400
            33  C4a C    23.3100  -25.4100
            34  O1a O    24.5000  -27.5100
            35  O6a O    30.5900  -25.4100
            36  O6a O    29.4000  -27.5100
            37  O4a O    22.1200  -26.0400
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
            28   25  26 1
            29   25  27 1
            30   25  28 1 #Down
            31   26  29 1
            32   26  30 1 #Up
            33   27  31 1
            34   27  32 1 #Down
            35   29  33 1
            36   29  34 1 #Up
            37   31  35 1
            38   31  36 2
            39   33  37 2
BRACKET     1    21.4200  -28.5600   21.4200  -23.1000
            1    32.4800  -23.1000   32.4800  -28.5600
            1  MON
  ORIGINAL  1   26  27  28  29  30  31  32  33  34  35  36  37  38
  REPEAT    1 
///
ENTRY       D00644                      Drug
NAME        Esmolol hydrochloride (JAN/USP);
            Brevibloc (TN)
FORMULA     C16H25NO4. HCl
EXACT_MASS  331.155
MOL_WEIGHT  331.8349
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Therapeutic category: 2123
            ATC code: C07AB09
            Chemical structure group: DG00318
            Product (DG00318): D00644<JP/US>
EFFICACY    Antiarrhythmic, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 81161-17-3
            PubChem: 7847710
            ChEBI: 4857
            LigandBox: D00644
            NIKKAJI: J327.577I
ATOM        22
            1   X   Cl   23.8412  -28.9649
            2   C1c C    23.1700  -22.8900
            3   C1a C    24.3824  -23.5900
            4   N1b N    21.9576  -23.5900
            5   C1a C    23.1700  -21.4900
            6   C1b C    20.7621  -22.8996
            7   C1c C    19.5747  -23.5851
            8   C1b C    18.3835  -22.8971
            9   O1a O    19.5745  -24.9898
            10  O2a O    17.1940  -23.5838
            11  C8y C    17.1940  -24.9838
            12  C8x C    15.9986  -25.6742
            13  C8x C    15.9989  -27.0742
            14  C8y C    17.2114  -27.7740
            15  C8x C    18.4068  -27.0836
            16  C8x C    18.4066  -25.6836
            17  C1b C    17.2116  -29.1900
            18  C1b C    16.0055  -29.8865
            19  C7a C    14.8130  -29.1980
            20  O7a O    13.6244  -29.8844
            21  O6a O    14.8128  -27.7903
            22  C1a C    12.4336  -29.1969
BOND        21
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     4   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
///
ENTRY       D00645                      Drug
NAME        Bretylium tosylate (USP);
            Bretylium tosilate (INN);
            Bretylol (TN)
FORMULA     C11H17BrN. C7H7O3S
EXACT_MASS  413.066
MOL_WEIGHT  414.3571
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      ATC code: C01BD02
EFFICACY    Antiarrhythmic
COMMENT     Prophylaxis and therapy of ventricular fibrillation
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 61-75-6
            PubChem: 7847711
            ChEBI: 3173
            LigandBox: D00645
            NIKKAJI: J231.267K
ATOM        24
            1   C8y C    19.9923  -17.0043
            2   C8y C    21.1873  -17.6922
            3   C1b C    18.8031  -17.6922
            4   C8x C    19.9923  -15.6285
            5   C8x C    22.3707  -17.0043
            6   X   Br   21.1933  -19.0680
            7   N1d N    17.6197  -17.0043 #+
            8   C8x C    21.1873  -14.9463
            9   C8x C    22.3707  -15.6285
            10  C1b C    16.4246  -17.6922
            11  C1a C    17.6197  -15.6285
            12  C1a C    17.6430  -18.6948
            13  C1a C    15.2353  -17.0043
            14  C8y C    25.8511  -16.6895
            15  C8x C    24.6327  -17.3890
            16  C8x C    27.0636  -17.3890
            17  S4a S    25.8336  -15.2903
            18  C8x C    24.6327  -18.7880
            19  C8x C    27.0636  -18.7880
            20  O1d O    24.4344  -15.2903
            21  O1d O    27.2386  -15.2903
            22  O1d O    25.8278  -13.8912 #-
            23  C8y C    25.8511  -19.4992
            24  C1a C    25.8569  -20.8984
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13    8   9 2
            14   14  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   23  24 1
            24   19  23 2
///
ENTRY       D00646                      Drug
NAME        Tolterodine (USAN/INN)
FORMULA     C22H31NO
EXACT_MASS  325.2406
MOL_WEIGHT  325.4876
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07750
            ATC code: G04BD07
            Chemical structure group: DG00480
            Product (DG00480): D01148<JP/US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 124937-51-5
            PubChem: 7847712
            ChEBI: 9622
            LigandBox: D00646
            NIKKAJI: J561.859B
ATOM        24
            1   C1c C    14.3599  -16.8800
            2   N1c N    15.5739  -17.5809
            3   C1b C    16.7880  -16.8800
            4   C1b C    18.0020  -17.5809
            5   C1c C    19.2160  -16.8800
            6   C8y C    20.4301  -17.5809
            7   C8x C    21.6441  -16.8800
            8   C8y C    22.8582  -17.5809
            9   C1a C    24.0723  -16.8800
            10  C1a C    13.1458  -17.5809
            11  C1a C    14.3599  -15.4781
            12  C1c C    15.5739  -18.9825
            13  C1a C    14.3430  -19.6934
            14  C1a C    16.7711  -19.6739
            15  C8y C    19.2160  -15.4782
            16  C8y C    20.4301  -18.9824
            17  C8x C    22.8582  -18.9826
            18  C8x C    21.6650  -19.6957
            19  O1a O    19.2369  -19.6715
            20  C8x C    20.4152  -14.7858
            21  C8x C    20.4151  -13.3839
            22  C8x C    19.2010  -12.6831
            23  C8x C    18.0018  -13.3755
            24  C8x C    18.0019  -14.7774
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1 #Down
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     1  10 1
            10    1  11 1
            11    2  12 1
            12   12  13 1
            13   12  14 1
            14    5  15 1
            15    6  16 2
            16    8  17 1
            17   16  18 1
            18   18  17 2
            19   16  19 1
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   15  24 1
///
ENTRY       D00647                      Drug
NAME        Dofetilide (JAN/USP/INN);
            Tikosyn (TN)
FORMULA     C19H27N3O5S2
EXACT_MASS  441.1392
MOL_WEIGHT  441.5648
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      Same as: C07751
            ATC code: C01BD04
            Product: D00647<US>
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Sematilide derivative
TARGET      KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 115256-11-6
            PubChem: 7847713
            ChEBI: 4681
            LigandBox: D00647
            NIKKAJI: J291.759I
ATOM        29
            1   C8y C    36.7713  -17.2369
            2   C8x C    35.5584  -17.9484
            3   C8x C    36.7713  -15.8199
            4   N1b N    37.9901  -17.9427
            5   C8x C    34.4038  -17.2369
            6   C8x C    35.5584  -15.1259
            7   S4a S    39.2206  -17.2369
            8   C8y C    34.3396  -15.8140
            9   C1a C    40.4278  -17.9427
            10  O3c O    37.9901  -16.5314
            11  O3c O    40.2937  -16.5255
            12  C1b C    33.1150  -15.1201
            13  C1b C    31.8962  -15.8082
            14  N1c N    30.6831  -15.1084
            15  C1b C    29.4702  -15.8023
            16  C1a C    30.6890  -13.7029
            17  C1b C    28.2514  -15.1025
            18  O2a O    27.0326  -15.7966
            19  C8y C    25.8197  -15.1025
            20  C8x C    25.8197  -13.7029
            21  C8x C    24.6066  -15.7966
            22  C8x C    24.6066  -12.9974
            23  C8x C    23.3937  -15.0968
            24  C8y C    23.3937  -13.6972
            25  N1b N    22.1806  -12.9857
            26  S4a S    20.9736  -13.6855
            27  C1a C    19.7665  -12.9740
            28  O3c O    19.7605  -14.3736
            29  O3c O    22.1806  -14.3853
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    6   8 2
            30   23  24 1
///
ENTRY       D00648                      Drug
NAME        Ibutilide fumarate (USP);
            Corvert (TN)
FORMULA     (C20H36N2O3S)2. C4H4O4
EXACT_MASS  884.5003
MOL_WEIGHT  885.225
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      ATC code: C01BD05
            Chemical structure group: DG00205
            Product (DG00205): D00648<US>
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Sematilide derivative
TARGET      KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 122647-32-9
            PubChem: 7847714
            ChEBI: 5857
            LigandBox: D00648
ATOM        60
            1   C6a C    30.6464  -11.5905
            2   C2b C    31.8617  -12.2950
            3   O6a O    29.4312  -12.2950
            4   O6a O    30.6464  -10.1876
            5   C2b C    33.0827  -11.5905
            6   C6a C    34.2979  -12.2950
            7   O6a O    35.5131  -11.5905
            8   O6a O    34.2979  -13.6979
            9   C8y C    28.2807   -6.5316
            10  C8x C    28.2807   -7.9365
            11  C8x C    29.4749   -5.8292
            12  C1c C    27.0164   -5.8292
            13  C8x C    29.4749   -8.6389
            14  C8x C    30.7392   -6.5316
            15  C1b C    25.8222   -6.5316
            16  O1a O    27.0164   -4.4243
            17  C8y C    30.7392   -7.9365
            18  C1b C    24.6281   -5.8292
            19  N1b N    31.9334   -8.6389
            20  C1b C    23.3637   -6.5316
            21  S4a S    33.1977   -7.9365
            22  N1c N    22.1696   -5.8292
            23  C1a C    34.3919   -8.6389
            24  O3c O    31.9334   -7.2341
            25  O3c O    34.2514   -7.2341
            26  C1b C    20.9755   -6.4614
            27  C1b C    22.1696   -4.4243
            28  C1b C    19.7111   -5.8292
            29  C1a C    20.9755   -3.7219
            30  C1b C    18.5169   -6.4614
            31  C1b C    17.3228   -5.7590
            32  C1b C    16.0584   -6.4614
            33  C1b C    14.8643   -5.7590
            34  C1a C    13.6702   -6.4614
            35  C8y C    28.2807   -6.5316
            36  C8x C    28.2807   -7.9365
            37  C8x C    29.4749   -8.6389
            38  C8y C    30.7392   -7.9365
            39  N1b N    31.9334   -8.6389
            40  S4a S    33.1977   -7.9365
            41  C1a C    34.3919   -8.6389
            42  O3c O    31.9334   -7.2341
            43  O3c O    34.2514   -7.2341
            44  C8x C    30.7392   -6.5316
            45  C8x C    29.4749   -5.8292
            46  C1c C    27.0164   -5.8292
            47  C1b C    25.8222   -6.5316
            48  C1b C    24.6281   -5.8292
            49  C1b C    23.3637   -6.5316
            50  N1c N    22.1696   -5.8292
            51  C1b C    20.9755   -6.4614
            52  C1b C    19.7111   -5.8292
            53  C1b C    18.5169   -6.4614
            54  C1b C    17.3228   -5.7590
            55  C1b C    16.0584   -6.4614
            56  C1b C    14.8643   -5.7590
            57  C1a C    13.6702   -6.4614
            58  C1b C    22.1696   -4.4243
            59  C1a C    20.9755   -3.7219
            60  O1a O    27.0164   -4.4243
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20   20  22 1
            21   21  23 1
            22   21  24 2
            23   21  25 2
            24   22  26 1
            25   22  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   14  17 2
            34   35  36 1
            35   35  45 2
            36   35  46 1
            37   36  37 2
            38   45  44 1
            39   46  47 1
            40   46  60 1
            41   37  38 1
            42   47  48 1
            43   38  39 1
            44   48  49 1
            45   39  40 1
            46   49  50 1
            47   40  41 1
            48   40  42 2
            49   40  43 2
            50   50  51 1
            51   50  58 1
            52   51  52 1
            53   58  59 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   44  38 2
BRACKET     1    12.1100   -9.8000   12.1100   -3.0800
            1    35.9100   -3.0800   35.9100   -9.8000
            1  2
  ORIGINAL  1    9  10  13  17  19  21  23  24  25  14  11  12  15  18  20  22
            1   26  28  30  31  32  33  34  27  29  16
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60
///
ENTRY       D00649                      Drug
NAME        Amiloride hydrochloride (USP);
            Midamor (TN)
FORMULA     C6H8ClN7O. 2H2O. HCl
EXACT_MASS  301.0457
MOL_WEIGHT  302.1185
CLASS       Cardiovascular agent
             DG01885  Potassium-sparing diuretic
REMARK      ATC code: C03DB01
            Chemical structure group: DG00275
            Product (DG00275): D00649<US>
            Product (mixture): D10271<US>
EFFICACY    Diuretic, Epithelial sodium channel blocker
COMMENT     potassium-sparing diuretic
TARGET      SCNN1 [HSA:6337 6338 6340] [KO:K04824 K04825 K04827]
INTERACTION  
DBLINKS     CAS: 17440-83-4
            PubChem: 7847715
            ChEBI: 2640
            LigandBox: D00649
ATOM        18
            1   C8y C    22.0858  -17.2962
            2   C5a C    23.3026  -17.9925
            3   C8y C    22.0858  -15.8920
            4   N5x N    20.8805  -17.9925
            5   N1b N    24.5137  -17.2904
            6   O5a O    23.3026  -19.3907
            7   N5x N    20.8805  -15.1959
            8   N1a N    23.3026  -15.1959
            9   C8y C    19.6636  -17.2962
            10  C2c C    25.7247  -17.9925
            11  C8y C    19.6636  -15.8920
            12  X   Cl   18.4466  -17.9925
            13  N1a N    26.9358  -17.2904
            14  N2a N    25.7247  -19.3907
            15  N1a N    18.4466  -15.1959
            16  O0  O    32.0313  -18.1505
            17  X   Cl   31.6217  -15.6801
            18  O0  O    32.0313  -18.1505
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15    9  11 2
BRACKET     1    30.0300  -19.1100   30.0300  -17.2200
            1    32.6200  -17.2200   32.6200  -19.1100
            1  2
  ORIGINAL  1   16
  REPEAT    1   18
///
ENTRY       D00650                      Drug
NAME        Bendroflumethiazide (JAN/USP/INN);
            Naturetin (TN)
FORMULA     C15H14F3N3O4S2
EXACT_MASS  421.0378
MOL_WEIGHT  421.4146
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07758
            ATC code: C03AA01
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 73-48-3
            PubChem: 7847716
            ChEBI: 3013
            LigandBox: D00650
            NIKKAJI: J1.428A
ATOM        27
            1   C8y C    22.4579  -17.7208
            2   C8y C    22.4519  -16.3225
            3   C8x C    23.6639  -18.4257
            4   N1x N    21.2459  -18.4316
            5   C8x C    23.6639  -15.6234
            6   S2x S    21.2343  -15.6293
            7   C8y C    24.8815  -17.7208
            8   C1y C    20.0283  -17.7325
            9   C8y C    24.8815  -16.3225
            10  N1x N    20.0225  -16.3342
            11  O3c O    20.0283  -14.9126
            12  O3c O    22.4462  -14.9126
            13  C1d C    25.8720  -18.7170
            14  C1b C    18.8282  -18.4316
            15  S4a S    26.0876  -15.6234
            16  X   F    25.5107  -20.0686
            17  X   F    27.2294  -18.3500
            18  X   F    26.8741  -19.7076
            19  C8y C    17.6164  -17.7265
            20  N1a N    27.2877  -14.9185
            21  O3c O    27.1478  -16.5264
            22  O3c O    25.0912  -14.6272
            23  C8x C    16.4104  -18.4316
            24  C8x C    17.6105  -16.3284
            25  C8x C    15.1985  -17.7325
            26  C8x C    16.4104  -15.6350
            27  C8x C    15.1985  -16.3342
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   15  22 2
            22   19  23 2
            23   19  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27    7   9 1
            28    8  10 1
            29   26  27 1
///
ENTRY       D00651                      Drug
NAME        Benzthiazide (JAN/INN);
            Exna (TN)
FORMULA     C15H14ClN3O4S3
EXACT_MASS  430.9835
MOL_WEIGHT  431.9374
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07759
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 91-33-8
            PubChem: 7847717
            ChEBI: 3047
            LigandBox: D00651
            NIKKAJI: J5.235C
ATOM        26
            1   C8y C    23.6363  -18.5557
            2   C8y C    23.6304  -17.1500
            3   N5x N    22.4291  -19.2555
            4   C8x C    24.8376  -19.2496
            5   C8x C    24.8376  -16.4444
            6   S2x S    22.4174  -16.4504
            7   C8y C    21.2102  -18.5673
            8   C8y C    26.0565  -18.5557
            9   C8y C    26.0565  -17.1500
            10  N4x N    21.2043  -17.1617
            11  O3c O    23.6363  -15.7505
            12  O3c O    21.2102  -15.7446
            13  C1b C    20.0030  -19.2613
            14  X   Cl   27.2754  -19.2438
            15  S4a S    27.2695  -16.4561
            16  S2a S    18.7957  -18.5614
            17  N1a N    28.4710  -15.7505
            18  O3c O    28.2493  -17.4418
            19  O3c O    26.2723  -15.4588
            20  C1b C    17.5826  -19.2613
            21  C8y C    16.3696  -18.5614
            22  C8x C    15.1566  -19.2613
            23  C8x C    16.3696  -17.1617
            24  C8x C    13.9435  -18.5614
            25  C8x C    15.1566  -16.4619
            26  C8x C    13.9435  -17.1617
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   15  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26    7  10 1
            27    8   9 1
            28   25  26 2
///
ENTRY       D00652                      Drug
NAME        Brinzolamide (JAN/USP/INN);
            Azopt (TN)
FORMULA     C12H21N3O5S3
EXACT_MASS  383.0643
MOL_WEIGHT  383.5072
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07760
            Therapeutic category: 1319
            ATC code: S01EC04
            Product: D00652<JP/US>
            Product (mixture): D10512<JP> D10854<JP/US>
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
  DISEASE   Open-angle glaucoma [DS:H00612]
TARGET      CA2 [HSA:760] [KO:K18245]
INTERACTION  
DBLINKS     CAS: 138890-62-7
            PubChem: 7847718
            ChEBI: 3176
            PDB-CCD: BZ1
            LigandBox: D00652
            NIKKAJI: J1.143.859H
ATOM        23
            1   C8y C    22.7083  -13.1828
            2   C8y C    22.7024  -14.5595
            3   S2x S    23.8982  -12.5004
            4   S2x S    21.3899  -12.7628
            5   C1y C    23.8982  -15.2479
            6   C8x C    21.3957  -14.9854
            7   N1y N    25.0825  -13.1828
            8   O3c O    22.6383  -11.5902
            9   O3c O    25.0067  -11.6602
            10  C8y C    20.5849  -13.8828
            11  C1x C    25.0825  -14.5595
            12  N1b N    23.8982  -16.6246
            13  C1b C    26.2784  -12.5004
            14  S4a S    19.2140  -13.8828
            15  C1b C    25.0884  -17.3073
            16  C1b C    27.4919  -13.2062
            17  N1a N    19.1614  -15.4812
            18  O3c O    19.1614  -12.5004
            19  O3c O    17.7730  -13.8887
            20  C1a C    25.0942  -18.6839
            21  C1b C    28.7052  -12.5004
            22  O2a O    29.9185  -13.2062
            23  C1a C    31.1261  -12.5004
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   21  22 1
            22   22  23 1
            23    6  10 2
            24    7  11 1
///
ENTRY       D00653                      Drug
NAME        Dorzolamide hydrochloride (JP18/USP);
            Trusopt (TN)
FORMULA     C10H16N2O4S3. HCl
EXACT_MASS  360.0039
MOL_WEIGHT  360.901
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1319
            ATC code: S01EC03
            Chemical structure group: DG01135
            Product (DG01135): D00653<JP/US>
            Product (mixture): D08493<JP/US>
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Diuretic aciton
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 130693-82-2
            PubChem: 7847719
            ChEBI: 4703
            LigandBox: D00653
            NIKKAJI: J489.796J
ATOM        20
            1   C8y C    19.3200  -14.9100
            2   C8y C    19.3200  -16.3100
            3   S2x S    20.5100  -14.2800
            4   S2x S    17.9900  -14.4900
            5   C1y C    20.5100  -17.0100
            6   C8x C    17.9900  -16.7300
            7   C1y C    21.7000  -14.9100
            8   O3c O    19.2500  -13.3700
            9   O3c O    21.6300  -13.4400
            10  C8y C    17.2200  -15.6100
            11  C1x C    21.7000  -16.3100
            12  N1b N    20.5100  -18.4100
            13  C1a C    22.8900  -14.2800
            14  S4a S    15.8200  -15.6100
            15  C1b C    21.7000  -19.0400
            16  N1a N    15.8200  -17.2200
            17  O3c O    15.8200  -14.2800
            18  O3c O    14.3500  -15.6100
            19  C1a C    21.7314  -20.4396
            20  X   Cl   23.7300  -17.6400
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    7  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    6  10 2
            19    7  11 1
            20   15  19 1
///
ENTRY       D00654                      Drug
NAME        Hydroflumethiazide (JAN/USP/INN);
            Saluron (TN)
FORMULA     C8H8F3N3O4S2
EXACT_MASS  330.9908
MOL_WEIGHT  331.292
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07763
            ATC code: C03AA02
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
            SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
INTERACTION  
DBLINKS     CAS: 135-09-1
            PubChem: 7847720
            ChEBI: 5784
            PDB-CCD: HFZ
            LigandBox: D00654
            NIKKAJI: J2.529A
ATOM        20
            1   C8y C    22.4065  -16.5814
            2   C8y C    22.4123  -15.1825
            3   C8x C    23.6122  -17.2897
            4   N1x N    21.2006  -17.2838
            5   C8x C    23.6239  -14.4860
            6   S2x S    21.2006  -14.4801
            7   C8y C    24.8296  -16.5931
            8   C1x C    19.9832  -16.5814
            9   C8y C    24.8356  -15.1942
            10  N1x N    19.9832  -15.1825
            11  O3c O    20.1881  -13.4850
            12  O3c O    22.4065  -13.7777
            13  C1d C    26.0355  -17.2897
            14  S4a S    26.0413  -14.4801
            15  X   F    27.2354  -16.5814
            16  X   F    26.0238  -18.6886
            17  X   F    27.2354  -17.9921
            18  N1a N    27.2472  -13.7777
            19  O3c O    27.2472  -15.1825
            20  O3c O    25.0405  -13.4850
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20    7   9 1
            21    8  10 1
///
ENTRY       D00655                      Drug
NAME        Methazolamide (JAN/USP/INN);
            Neptazane (TN)
FORMULA     C5H8N4O3S2
EXACT_MASS  236.0038
MOL_WEIGHT  236.272
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07764
            ATC code: S01EC05
            Product: D00655<US>
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
  DISEASE   Open-angle glaucoma [DS:H00612]
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 554-57-4
            PubChem: 7847721
            ChEBI: 6822
            LigandBox: D00655
            NIKKAJI: J2.070B
ATOM        14
            1   C8y C    26.4566  -18.5315
            2   S2x S    25.3215  -17.7066
            3   N4y N    26.0236  -19.8597
            4   N2b N    27.6618  -17.8177
            5   C8y C    24.1866  -18.5315
            6   N5x N    24.6254  -19.8597
            7   C1a C    26.8486  -20.9889
            8   C5a C    28.8729  -18.5198
            9   S4a S    22.7882  -18.5258
            10  C1a C    30.0841  -17.8120
            11  O5a O    28.8729  -19.9183
            12  N1a N    22.8465  -19.9240
            13  O3c O    22.8465  -17.1273
            14  O3c O    21.3840  -18.5258
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14    5   6 2
///
ENTRY       D00656                      Drug
NAME        Methyclothiazide (JAN/USP/INN);
            Enduron (TN)
FORMULA     C9H11Cl2N3O4S2
EXACT_MASS  358.9568
MOL_WEIGHT  360.2373
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07765
            ATC code: C03AA08
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
  DISEASE   Hypertension [DS:H01633]
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
            SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
INTERACTION  
DBLINKS     CAS: 135-07-9
            PubChem: 7847722
            ChEBI: 6847
            LigandBox: D00656
            NIKKAJI: J5.603K
ATOM        20
            1   C8y C    25.7021  -20.2574
            2   C8y C    25.7079  -18.8595
            3   N1x N    24.5022  -20.9563
            4   C8x C    26.9135  -20.9622
            5   C8x C    26.9252  -18.1606
            6   S2x S    24.5022  -18.1548
            7   C1y C    23.2849  -20.2574
            8   C8y C    28.1308  -20.2690
            9   C8y C    28.1367  -18.8654
            10  N1y N    23.2849  -18.8595
            11  O3c O    23.4947  -17.1531
            12  O3c O    25.7021  -17.4500
            13  C1b C    22.0735  -20.9563
            14  X   Cl   29.3307  -20.9622
            15  S4a S    29.3365  -18.1665
            16  C1a C    22.0678  -18.1548
            17  X   Cl   20.8621  -20.2574
            18  N1a N    30.5479  -17.4616
            19  O3c O    28.6448  -16.9792
            20  O3c O    30.0541  -19.3982
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18    7  10 1
            19    8   9 1
            20   15  19 2
            21   15  20 2
///
ENTRY       D00657                      Drug
NAME        Polythiazide (JAN/USAN/INN);
            Renese (TN)
FORMULA     C11H13ClF3N3O4S3
EXACT_MASS  438.9709
MOL_WEIGHT  439.8818
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07766
            ATC code: C03AA05
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 346-18-9
            PubChem: 7847723
            ChEBI: 8327
            LigandBox: D00657
            NIKKAJI: J2.035D
ATOM        25
            1   C8y C    25.0405  -17.2302
            2   C8y C    25.0346  -15.8323
            3   N1x N    23.8290  -17.9408
            4   C8x C    26.2402  -17.9350
            5   C8x C    26.2402  -15.1334
            6   S2x S    23.8173  -15.1393
            7   C1y C    22.6117  -17.2418
            8   C8y C    27.4575  -17.2302
            9   C8y C    27.4575  -15.8323
            10  N1y N    22.6060  -15.8383
            11  O3c O    25.0405  -14.4288
            12  O3c O    22.6117  -14.4230
            13  C1b C    21.4061  -17.9408
            14  X   Cl   28.6748  -17.9291
            15  S4a S    28.6689  -15.1334
            16  C1a C    21.4003  -15.1334
            17  S2a S    20.2004  -17.2361
            18  N1a N    29.8804  -14.4288
            19  O3c O    29.8745  -15.8207
            20  O3c O    27.4575  -14.4230
            21  C1b C    18.9950  -17.9408
            22  C1d C    17.7834  -17.2361
            23  X   F    16.5721  -17.9408
            24  X   F    17.7894  -15.8383
            25  X   F    16.5721  -16.5313
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   15  20 2
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    7  10 1
            26    8   9 1
///
ENTRY       D00658                      Drug
NAME        Trichlormethiazide (JP18/USP/INN);
            Naqua (TN)
FORMULA     C8H8Cl3N3O4S2
EXACT_MASS  378.9022
MOL_WEIGHT  380.6558
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C07767
            Therapeutic category: 2132
            ATC code: C03AA06
            Product: D00658<JP>
            Product (mixture): D10480<JP>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
            SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
INTERACTION  
DBLINKS     CAS: 133-67-5
            PubChem: 7847724
            ChEBI: 9683
            LigandBox: D00658
            NIKKAJI: J2.527E
ATOM        20
            1   C8y C    24.9600  -17.0201
            2   C8y C    25.0243  -18.4245
            3   C8x C    26.1773  -16.3296
            4   S2x S    23.7547  -16.3238
            5   N1x N    23.7547  -19.1210
            6   C8x C    26.1656  -19.1267
            7   C8y C    27.3827  -17.0318
            8   N1x N    22.5374  -17.0201
            9   O3c O    22.5316  -15.6216
            10  O3c O    24.9543  -15.6158
            11  C1y C    22.5374  -18.4245
            12  C8y C    27.3769  -18.4305
            13  S4a S    28.5823  -16.3296
            14  C1c C    21.3203  -19.1210
            15  X   Cl   28.5765  -19.1267
            16  N1a N    29.7936  -15.4811
            17  O3c O    27.5933  -15.3290
            18  O3c O    29.6356  -17.1781
            19  X   Cl   20.1090  -18.4245
            20  X   Cl   21.3844  -20.5195
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20    7  12 1
            21    8  11 1
///
ENTRY       D00659                      Drug
NAME        Azelastine hydrochloride (JP18/USP);
            Astelin (TN)
FORMULA     C22H24ClN3O. HCl
EXACT_MASS  417.1375
MOL_WEIGHT  418.3594
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            ATC code: R01AC03 R06AX19 S01GX07
            Chemical structure group: DG01036
            Product (DG01036): D00659<JP/US>
            Product (mixture): D11656<US>
EFFICACY    Antiallergic, Antiasthmatic, H1 receptor antagonist
  DISEASE   Allergic rhinitis [DS:H01360]
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 79307-93-0
            PubChem: 7847725
            ChEBI: 2951
            LigandBox: D00659
            NIKKAJI: J364.889C
ATOM        28
            1   X   Cl   31.8050  -18.2160
            2   C1y C    27.4868  -20.1967
            3   C1x C    28.5815  -19.3346
            4   C1x C    29.9443  -19.6454
            5   N1y N    30.5451  -20.8963
            6   C1x C    27.4868  -21.6031
            7   C1x C    29.9452  -22.1612
            8   C1x C    28.5815  -22.4722
            9   N4y N    26.2277  -19.5856
            10  N5x N    26.2845  -18.1858
            11  C8y C    24.9979  -17.4984
            12  C8y C    23.7944  -18.2084
            13  C8y C    23.8074  -19.6086
            14  C8y C    25.0240  -20.2960
            15  C8x C    22.5778  -17.5209
            16  C8x C    21.3741  -18.2308
            17  C8x C    21.3171  -19.6311
            18  C8x C    22.6037  -20.3185
            19  C1b C    24.9845  -16.0905
            20  C8y C    26.2038  -15.4501
            21  C8x C    27.4009  -16.2066
            22  C8x C    28.7080  -15.5568
            23  C8y C    28.6938  -14.1607
            24  C8x C    27.4969  -13.4042
            25  C8x C    26.1898  -14.0539
            26  X   Cl   29.9185  -13.5170
            27  C1a C    31.9483  -20.9628
            28  O5x O    24.9670  -21.6792
BOND        30
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   11  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29    5  27 1
            30   14  28 2
///
ENTRY       D00660                      Drug
NAME        Tazobactam (JP18/USP/INN)
FORMULA     C10H12N4O5S
EXACT_MASS  300.0528
MOL_WEIGHT  300.2911
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      Same as: C07771
            ATC code: J01CG02
            Chemical structure group: DG00546
            Product (mixture): D02505<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      beta-lactamases
INTERACTION  
DBLINKS     CAS: 89786-04-9
            PubChem: 7847726
            ChEBI: 9421
            LigandBox: D00660
ATOM        20
            1   C1x C    23.5522  -14.7309
            2   C5x C    23.5522  -16.1282
            3   N1y N    24.9497  -16.1282
            4   C1y C    24.9497  -14.7309
            5   C1y C    26.2785  -16.5600
            6   C1z C    27.0998  -15.4296
            7   S2x S    26.2785  -14.2991
            8   C1a C    28.0877  -16.4176
            9   C1b C    28.0877  -14.4416
            10  C6a C    26.7064  -17.8771
            11  O6a O    28.1038  -17.8771
            12  O6a O    25.8827  -19.0110
            13  O3c O    25.9176  -12.9522
            14  O3c O    27.2646  -13.3131
            15  N4y N    29.4842  -14.4416
            16  C8x C    30.3146  -15.5845
            17  C8x C    31.6581  -15.1480
            18  N5x N    31.6582  -13.7354
            19  N5x N    30.3147  -13.2988
            20  O5x O    22.3398  -16.8282
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1 #Down
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22    2  20 2
///
ENTRY       D00661                      Drug
NAME        Cevimeline hydrochloride (USAN);
            Cevimeline hydrochloride hydrate (JAN);
            Evoxac (TN);
            Saligren (TN)
FORMULA     (C10H17NOS)2. 2HCl. H2O
EXACT_MASS  488.1701
MOL_WEIGHT  489.5633
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2399
            ATC code: N07AX03
            Chemical structure group: DG00993
            Product (DG00993): D00661<JP/US>
EFFICACY    Salivation accelaletor, Muscarinic acetylcholine receptor agonist
  DISEASE   Sjögren's Syndrome [DS:H01502]
COMMENT     Arecoline derivative
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 153504-70-2
            PubChem: 7847727
            ChEBI: 3568
            LigandBox: D00661
            NIKKAJI: J1.915.230H
ATOM        29
            1   C1z C    24.9536  -15.4572
            2   C1y C    24.9536  -14.0450
            3   C1x C    23.6698  -16.2274
            4   C1x C    23.6698  -13.2748
            5   C1x C    24.0550  -14.9437
            6   N1y N    22.3861  -15.4572
            7   C1x C    22.3861  -14.0450
            8   C1x C    23.4130  -14.4302
            9   O2x O    24.9536  -16.8968
            10  C1y C    26.3228  -17.3417
            11  S2x S    27.1689  -16.1770
            12  C1x C    26.3228  -15.0123
            13  C1a C    26.7689  -18.7147
            14  O0  O    31.1826  -14.4759
            15  X   Cl   31.0386  -16.9232
            16  C1z C    24.9536  -15.4572
            17  C1y C    24.9536  -14.0450
            18  C1x C    23.6698  -13.2748
            19  C1x C    22.3861  -14.0450
            20  N1y N    22.3861  -15.4572
            21  C1x C    23.6698  -16.2274
            22  C1x C    23.4130  -14.4302
            23  C1x C    24.0550  -14.9437
            24  O2x O    24.9536  -16.8968
            25  C1y C    26.3228  -17.3417
            26  S2x S    27.1689  -16.1770
            27  C1x C    26.3228  -15.0123
            28  C1a C    26.7689  -18.7147
            29  X   Cl   31.0386  -16.9232
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   7 1
            9     6   8 1
            10    1   9 1 #Up
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14    1  12 1
            15   10  13 1 #Down
            16   16  17 1
            17   16  21 1
            18   17  18 1
            19   17  23 1
            20   21  20 1
            21   18  19 1
            22   23  22 1
            23   20  19 1
            24   20  22 1
            25   16  24 1 #Up
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   16  27 1
            30   25  28 1 #Down
BRACKET     1    21.7000  -19.3900   21.7000  -12.8100
            1    28.1400  -12.8100   28.1400  -19.3900
            1  2
  ORIGINAL  1    1   2   4   7   6   3   8   5   9  10  11  12  13
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28
            2    29.4700  -17.7800   29.4700  -15.9600
            2    31.7100  -15.9600   31.7100  -17.7800
            2  2
  ORIGINAL  2   15
  REPEAT    2   29
///
ENTRY       D00662                      Drug
NAME        Azatadine maleate (USP);
            Optimine (TN)
FORMULA     C20H22N2. (C4H4O4)2
EXACT_MASS  522.2002
MOL_WEIGHT  522.5464
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX09
            Chemical structure group: DG01112
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 3978-86-7
            PubChem: 7847728
            ChEBI: 2947
            LigandBox: D00662
            NIKKAJI: J219.968H
ATOM        38
            1   C2b C    31.8925  -14.7352
            2   C2b C    30.3466  -14.7412
            3   C6a C    32.5380  -15.8488
            4   C6a C    29.7070  -15.8606
            5   O6a O    31.8983  -16.9681
            6   O6a O    33.8293  -15.8428
            7   O6a O    28.4156  -15.8606
            8   O6a O    30.3585  -16.9741
            9   C1x C    21.3324  -20.1510
            10  C8y C    20.4913  -19.0427
            11  C8y C    20.8261  -17.6875
            12  C2y C    22.0857  -17.1101
            13  C1x C    22.7366  -20.1762
            14  C8y C    23.3378  -17.7317
            15  C8y C    23.6240  -19.0988
            16  C8x C    19.8202  -16.7203
            17  C8x C    18.4798  -17.1079
            18  C8x C    18.1450  -18.4631
            19  C8x C    19.1509  -19.4301
            20  C8x C    24.9536  -19.5354
            21  C8x C    25.9966  -18.6021
            22  C8x C    25.7105  -17.2350
            23  N5x N    24.3807  -16.7984
            24  C2y C    22.1071  -15.6769
            25  C1x C    23.3195  -14.9769
            26  C1x C    23.3195  -13.5769
            27  N1y N    22.1071  -12.8769
            28  C1x C    20.8946  -13.5769
            29  C1x C    20.8946  -14.9769
            30  C1a C    22.1071  -11.4801
            31  C2b C    31.8925  -14.7352
            32  C2b C    30.3466  -14.7412
            33  C6a C    29.7070  -15.8606
            34  O6a O    28.4156  -15.8606
            35  O6a O    30.3585  -16.9741
            36  C6a C    32.5380  -15.8488
            37  O6a O    31.8983  -16.9681
            38  O6a O    33.8293  -15.8428
BOND        39
            1    11  12 1
            2     9  13 1
            3    12  14 1
            4    10  11 1
            5    13  15 1
            6     9  10 1
            7    14  15 1
            8    11  16 2
            9    16  17 1
            10   17  18 2
            11   18  19 1
            12   10  19 2
            13   15  20 2
            14   20  21 1
            15   21  22 2
            16   22  23 1
            17   14  23 2
            18   12  24 2
            19   24  25 1
            20   25  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   24  29 1
            25   27  30 1
            26    1   2 2
            27    1   3 1
            28    2   4 1
            29    3   5 1
            30    3   6 2
            31    4   7 1
            32    4   8 2
            33   31  32 2
            34   31  36 1
            35   32  33 1
            36   36  37 1
            37   36  38 2
            38   33  34 1
            39   33  35 2
BRACKET     1    27.0900  -17.9900   27.0900  -14.0000
            1    34.4400  -14.0000   34.4400  -17.9900
            1  2
  ORIGINAL  1    1   2   4   7   8   3   5   6
  REPEAT    1   31  32  33  34  35  36  37  38
///
ENTRY       D00663                      Drug
NAME        Brompheniramine maleate (USP);
            Dimetane (TN)
FORMULA     C16H19BrN2. C4H4O4
EXACT_MASS  434.0841
MOL_WEIGHT  435.3116
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AB01
            Chemical structure group: DG01097
            Product (mixture): D11647<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 980-71-2
            PubChem: 7847729
            ChEBI: 3184
            LigandBox: D00663
            NIKKAJI: J300.656E
ATOM        27
            1   C1c C    18.0996  -18.1067
            2   C8y C    16.8914  -18.8188
            3   C8y C    19.3078  -18.7954
            4   C1b C    18.1053  -16.7002
            5   C8x C    15.6716  -18.1241
            6   C8x C    16.9031  -20.2136
            7   C8x C    19.3078  -20.2020
            8   N5x N    20.5158  -18.0891
            9   C1b C    19.3078  -16.0115
            10  C8x C    14.4692  -18.8362
            11  C8x C    15.6949  -20.9200
            12  C8x C    20.5158  -20.8966
            13  C8x C    21.7356  -18.7954
            14  N1c N    19.3018  -14.6107
            15  C8y C    14.4808  -20.2370
            16  C8x C    21.7356  -20.2020
            17  C1a C    18.0879  -13.9044
            18  C1a C    20.5158  -13.8927
            19  X   Br   13.2669  -20.9433
            20  C2b C    27.0527  -16.2332
            21  C2b C    25.4185  -16.2389
            22  C6a C    27.7297  -17.4063
            23  C6a C    24.7415  -17.4180
            24  O6a O    27.0586  -18.5795
            25  O6a O    29.0955  -17.3946
            26  O6a O    23.3815  -17.4180
            27  O6a O    25.4302  -18.5911
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   11  15 2
            20   13  16 2
            21   20  21 2
            22   20  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   23  27 2
///
ENTRY       D00664                      Drug
NAME        Cetirizine hydrochloride (JP18/USP);
            Zyrtec (TN)
FORMULA     C21H25ClN2O3. 2HCl
EXACT_MASS  460.1087
MOL_WEIGHT  461.8097
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02854  SLC22A2 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      Therapeutic category: 4490
            ATC code: R06AE07 S01GX12
            Chemical structure group: DG01107
            Product (DG01107): D00664<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Transporter: ABCB1 [HSA:5243], SLC22A2 [HSA:6582]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582]
DBLINKS     CAS: 83881-52-1
            PubChem: 7847730
            ChEBI: 3562
            LigandBox: D00664
            NIKKAJI: J561.977G
ATOM        29
            1   C8x C    22.3396  -18.4537
            2   C8y C    22.3396  -19.8566
            3   C8x C    23.5544  -20.5580
            4   C8x C    24.7694  -19.8566
            5   C8y C    24.7694  -18.4537
            6   C8x C    23.5544  -17.7523
            7   C8x C    27.1992  -19.8566
            8   C8y C    27.1992  -18.4537
            9   C1c C    25.9843  -17.7523
            10  C8x C    28.4141  -20.5580
            11  C8x C    29.6290  -19.8566
            12  C8x C    29.6290  -18.4537
            13  C8x C    28.4141  -17.7523
            14  N1y N    25.9843  -16.3494
            15  C1x C    27.2013  -15.6468
            16  C1x C    27.2013  -14.2439
            17  N1y N    25.9863  -13.5425
            18  C1x C    24.7694  -14.2451
            19  C1x C    24.7694  -15.6480
            20  X   Cl   21.1247  -20.5580
            21  C1b C    25.9863  -12.1408
            22  C1b C    27.2018  -11.4391
            23  O2a O    28.3999  -12.1310
            24  C1b C    29.5895  -11.4443
            25  C6a C    30.7833  -12.1337
            26  O6a O    31.9752  -11.4456
            27  O6a O    30.7833  -13.5434
            28  X   Cl   31.6686  -16.0688
            29  X   Cl   31.6686  -16.0688
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
BRACKET     1    30.2400  -16.8000   30.2400  -15.2600
            1    32.3400  -15.2600   32.3400  -16.8000
            1  2
  ORIGINAL  1   28
  REPEAT    1   29
///
ENTRY       D00665                      Drug
NAME        Chlorpheniramine maleate (JP18/USP);
            Chlor-trimeton (TN);
            Teldrin (TN)
FORMULA     C16H19ClN2. C4H4O4
EXACT_MASS  390.1346
MOL_WEIGHT  390.8606
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07780
            Therapeutic category: 4419
            ATC code: R06AB04
            Chemical structure group: DG01099
            Product (DG01099): D00665<JP>
            Product (mixture): D04044<JP> D04296<JP> D04313<JP> D11075<US> D12312<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 113-92-8
            PubChem: 7847731
            ChEBI: 3645
            LigandBox: D00665
            NIKKAJI: J237.304A
ATOM        27
            1   C2b C    19.2774  -11.8495
            2   C2b C    17.7264  -11.8554
            3   C6a C    19.9250  -12.9665
            4   C6a C    17.0845  -12.9784
            5   O6a O    19.2832  -14.0898
            6   O6a O    21.2204  -12.9607
            7   O6a O    15.7890  -12.9784
            8   O6a O    17.7381  -14.0956
            9   C8x C     7.0000  -14.8400
            10  C8y C     7.0000  -16.2400
            11  C8x C     8.2124  -16.9400
            12  C8x C     9.4249  -16.2400
            13  C8y C     9.4249  -14.8400
            14  C8x C     8.2124  -14.1400
            15  C8x C    11.8497  -16.2400
            16  C8y C    11.8497  -14.8400
            17  C1c C    10.6373  -14.1400
            18  C8x C    13.0622  -16.9400
            19  C8x C    14.2746  -16.2400
            20  C8x C    14.2746  -14.8400
            21  N5x N    13.0622  -14.1400
            22  X   Cl    5.7876  -16.9400
            23  C1b C    10.6373  -12.7400
            24  C1b C    11.8518  -12.0388
            25  N1c N    11.8518  -10.6402
            26  C1a C    13.0479   -9.9495
            27  C1a C    10.6230   -9.9306
BOND        27
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   15  16 1
            15   16  17 1
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   16  21 2
            22   10  22 1
            23   17  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 1
///
ENTRY       D00666                      Drug
NAME        Clemastine fumarate (JP18/USP);
            Tavist (TN)
FORMULA     C21H26ClNO. C4H4O4
EXACT_MASS  459.1813
MOL_WEIGHT  459.9624
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 4419
            ATC code: D04AA14 R06AA04
            Chemical structure group: DG00387
            Product (DG00387): D00666<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
  DISEASE   Allergic rhinitis [DS:H01360]
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 14976-57-9
            PubChem: 7847732
            ChEBI: 3739
            LigandBox: D00666
            NIKKAJI: J240.218A
ATOM        32
            1   C2b C    29.0912  -14.7933
            2   C2b C    30.2988  -14.0933
            3   C6a C    27.8838  -14.0992
            4   C6a C    31.5181  -14.7876
            5   O6a O    26.6703  -14.7993
            6   O6a O    27.8721  -12.6991
            7   O6a O    32.7256  -14.0875
            8   O6a O    31.5064  -16.1877
            9   C1y C    23.9026  -11.9129
            10  N1y N    23.9026  -10.5120
            11  C1a C    22.6687   -9.7996
            12  C1x C    25.2349  -12.3458
            13  C1x C    26.0583  -11.2124
            14  C1x C    25.2349  -10.0792
            15  C8x C    16.6632  -14.7099
            16  C8y C    16.6632  -16.1107
            17  C8x C    17.8763  -16.8111
            18  C8x C    19.0896  -16.1107
            19  C8y C    19.0896  -14.7099
            20  C8x C    17.8763  -14.0095
            21  C1d C    20.3027  -14.0095
            22  X   Cl   15.4501  -16.8111
            23  O2a O    20.3027  -12.6087
            24  C1b C    21.5179  -11.9071
            25  C1b C    22.7151  -12.5985
            26  C8x C    21.5158  -16.1107
            27  C8y C    21.5158  -14.7099
            28  C8x C    22.7290  -16.8111
            29  C8x C    23.9421  -16.1107
            30  C8x C    23.9421  -14.7099
            31  C8x C    22.7290  -14.0095
            32  C1a C    19.0896  -13.3091
BOND        33
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 1
            10    9  12 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   19  21 1
            21   16  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   26  27 1
            26   26  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   27  31 2
            31   21  27 1 #Down
            32   21  32 1 #Up
            33    9  25 1 #Down
///
ENTRY       D00667                      Drug
NAME        Demecarium bromide (USP/INN);
            Humorsol (TN)
FORMULA     C32H52N4O4. 2Br
EXACT_MASS  714.2355
MOL_WEIGHT  716.5877
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EB04
EFFICACY    Antiglaucoma, Miotic, Acetylcholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 56-94-0
            PubChem: 7847733
            ChEBI: 4391
            LigandBox: D00667
            NIKKAJI: J231.261A
ATOM        42
            1   C8y C    32.0606  -17.1460
            2   C8x C    33.2672  -16.4457
            3   O7a O    30.8623  -16.4457
            4   C8x C    32.0606  -18.5381
            5   C8y C    34.4652  -17.1460
            6   C7a C    29.6474  -17.1460
            7   C8x C    33.2672  -19.2300
            8   C8x C    34.4738  -18.5381
            9   N1d N    35.6718  -16.4457 #+
            10  N1c N    28.4492  -16.4457
            11  O6a O    29.6474  -18.5381
            12  C1a C    36.4059  -17.5593
            13  C1a C    34.9208  -15.2391
            14  C1a C    36.8280  -15.6610
            15  C1b C    27.2512  -17.1460
            16  C1a C    28.4409  -15.0619
            17  C1b C    26.0612  -16.4457
            18  C1b C    24.8632  -17.1460
            19  C1b C    23.6818  -16.4457
            20  C1b C    22.4838  -17.1374
            21  C1b C    21.2855  -16.4457
            22  C1b C    20.0958  -17.1374
            23  C1b C    18.9061  -16.4457
            24  C1b C    17.7081  -17.1374
            25  C1b C    16.5099  -16.4371
            26  N1c N    15.3033  -17.1374
            27  C7a C    14.0967  -16.4371
            28  C1a C    15.3033  -18.5297
            29  O7a O    12.8901  -17.1374
            30  O6a O    14.0967  -15.0534
            31  C8y C    11.6835  -16.4371
            32  C8x C    10.4853  -17.1460
            33  C8x C    11.6919  -15.0534
            34  C8y C     9.2873  -16.4457
            35  C8x C    10.4853  -14.3614
            36  C8x C     9.2873  -15.0534
            37  N1d N     8.0807  -17.1460 #+
            38  C1a C     6.7897  -17.8377
            39  C1a C     8.7555  -18.5466
            40  C1a C     7.2791  -15.7285
            41  X   Br   15.1937  -13.6021 #-
            42  X   Br   30.1789  -20.4535 #-
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 2
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 1
            40    7   8 2
            41   35  36 2
///
ENTRY       D00668                      Drug
NAME        Dexchlorpheniramine maleate (USP);
            d-Chlorpheniramine maleate (JP18);
            Mylaramine (TN);
            Polaramine (TN)
FORMULA     C16H19ClN2. C4H4O4
EXACT_MASS  390.1346
MOL_WEIGHT  390.8606
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07783
            Therapeutic category: 4419
            ATC code: R06AB02
            Chemical structure group: DG01098
            Product (DG01098): D00668<JP/US>
            Product (mixture): D04447<JP>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
  DISEASE   Perennial and seasonal allergic rhinitis [DS:H01360]
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 2438-32-6
            PubChem: 7847734
            ChEBI: 4465
            LigandBox: D00668
            NIKKAJI: J366.554B
ATOM        27
            1   C8x C    20.6148  -17.3864
            2   C8y C    20.6148  -18.7909
            3   C8x C    21.8313  -19.4932
            4   C8x C    23.0477  -18.7909
            5   C8y C    23.0477  -17.3864
            6   C8x C    21.8313  -16.6840
            7   C8x C    25.4806  -18.7909
            8   C8y C    25.4806  -17.3864
            9   C1c C    24.2641  -16.6840
            10  C8x C    26.6971  -19.4932
            11  C8x C    27.9134  -18.7909
            12  C8x C    27.9134  -17.3864
            13  N5x N    26.6971  -16.6840
            14  X   Cl   19.3984  -19.4932
            15  C1b C    24.2641  -15.2794
            16  C1b C    25.4827  -14.5758
            17  N1c N    25.4827  -13.1727
            18  C1a C    26.6827  -12.4797
            19  C1a C    24.2497  -12.4607
            20  C6a C    33.4389  -15.9340
            21  C2b C    32.7702  -14.7804
            22  O6a O    32.8450  -17.1623
            23  O6a O    34.7766  -15.9277
            24  C2b C    31.1688  -14.7865
            25  C6a C    30.5061  -15.9461
            26  O6a O    29.1684  -15.9461
            27  O6a O    31.1811  -17.1684
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   20  21 1
            22   20  22 1
            23   20  23 2
            24   21  24 2
            25   24  25 1
            26   25  26 1
            27   25  27 2
///
ENTRY       D00669                      Drug
NAME        Diphenhydramine hydrochloride (JP18/USP);
            Benadryl (TN)
FORMULA     C17H21NO. HCl
EXACT_MASS  291.139
MOL_WEIGHT  291.8157
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07784
            Therapeutic category: 4411
            ATC code: D04AA32 R06AA02
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
            Product (mixture): D04259<JP> D04806<JP> D08769<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
  DISEASE   Parkinsonism [DS:H01600]
            Nighttime sleep-aid [DS:H01609]
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 147-24-0
            PubChem: 7847735
            ChEBI: 4637
            LigandBox: D00669
            NIKKAJI: J237.227D
ATOM        20
            1   X   Cl   34.6500  -16.2400
            2   C1c C    28.0247  -15.1856
            3   C8y C    26.8139  -15.8899
            4   C8y C    29.2415  -15.8899
            5   O2a O    28.0306  -13.7884
            6   C8x C    26.8139  -17.2930
            7   C8x C    25.6030  -15.1856
            8   C8x C    29.2358  -17.2930
            9   C8x C    30.4465  -15.1856
            10  C1b C    29.2415  -13.0840
            11  C8x C    25.6030  -17.9856
            12  C8x C    24.3862  -15.8899
            13  C8x C    30.4465  -17.9856
            14  C8x C    31.6632  -15.8899
            15  C8x C    24.3862  -17.2930
            16  C8x C    31.6573  -17.2930
            17  C1b C    30.4774  -13.7950
            18  N1c N    31.6739  -13.1016
            19  C1a C    32.8632  -13.7857
            20  C1a C    31.6717  -11.6927
BOND        20
            1     6  11 2
            2     7  12 1
            3     8  13 1
            4     9  14 2
            5    11  15 1
            6    13  16 2
            7    12  15 2
            8    14  16 1
            9     2   3 1
            10    2   4 1
            11    2   5 1
            12    3   6 1
            13    3   7 2
            14    4   8 2
            15    4   9 1
            16    5  10 1
            17   10  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
///
ENTRY       D00670                      Drug
NAME        Donepezil hydrochloride (JP18/USP);
            Aricept (TN)
FORMULA     C24H29NO3. HCl
EXACT_MASS  415.1914
MOL_WEIGHT  415.9529
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01968  Antidementia agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1190
            ATC code: N06DA02
            Chemical structure group: DG00983
            Product (DG00983): D00670<JP/US>
            Product (mixture): D11387<US>
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
  DISEASE   Dementia of the Alzheimer’s type [DS:H00056]
TARGET      ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 120011-70-3
            PubChem: 7847736
            ChEBI: 4696
            LigandBox: D00670
            NIKKAJI: J567.261I
ATOM        29
            1   X   Cl   25.2087  -22.5699
            2   C8y C    24.0800  -25.5500
            3   C8x C    24.0800  -26.9500
            4   C8x C    25.2924  -27.6500
            5   C8x C    26.5049  -26.9500
            6   C8x C    26.5049  -25.5500
            7   C8x C    25.2924  -24.8500
            8   C1b C    22.8676  -24.8500
            9   N1y N    21.6721  -25.5404
            10  C1x C    20.4847  -24.8549
            11  C1x C    19.2723  -25.5550
            12  C1y C    19.2724  -26.9550
            13  C1x C    20.4597  -27.6404
            14  C1x C    21.6721  -26.9404
            15  C1b C    18.0455  -27.6636
            16  C1y C    16.8381  -26.9666
            17  C5x C    16.8881  -25.5501
            18  C8y C    15.5615  -25.0643
            19  C8y C    14.6895  -26.1759
            20  C1x C    15.4772  -27.3487
            21  O5x O    18.0372  -24.7769
            22  C8x C    15.0396  -23.7652
            23  C8y C    13.6536  -23.5677
            24  C8y C    12.7816  -24.6793
            25  C8x C    13.3035  -25.9784
            26  O2a O    13.1387  -22.2867
            27  C1a C    11.7702  -22.2314
            28  O2a O    11.4279  -24.6970
            29  C1a C    10.7132  -23.4957
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   16  20 1
            22   17  21 2
            23   18  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   19  25 2
            28   23  26 1
            29   26  27 1
            30   24  28 1
            31   28  29 1
///
ENTRY       D00671                      Drug
NAME        Fexofenadine hydrochloride (JP18/USP);
            Allegra (TN)
FORMULA     C32H39NO4. HCl
EXACT_MASS  537.2646
MOL_WEIGHT  538.1173
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            ATC code: R06AX26
            Chemical structure group: DG01117
            Product (DG01117): D00671<JP/US>
            Product (mixture): D10252<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
  DISEASE   Seasonal allergic rhinitis [DS:H01360]
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 153439-40-8
            PubChem: 7847737
            ChEBI: 5051
            LigandBox: D00671
            NIKKAJI: J871.596C
ATOM        38
            1   C8x C     4.7600  -25.5500
            2   C8x C     4.7600  -26.9500
            3   C8x C     5.9724  -27.6500
            4   C8x C     7.1849  -26.9500
            5   C8y C     7.1849  -25.5500
            6   C8x C     5.9724  -24.8500
            7   C8x C     9.6097  -26.9500
            8   C8y C     9.6097  -25.5500
            9   C1d C     8.3973  -24.8500
            10  C8x C    10.8222  -27.6500
            11  C8x C    12.0346  -26.9500
            12  C8x C    12.0346  -25.5500
            13  C8x C    10.8222  -24.8500
            14  C1y C     8.3973  -23.4500
            15  C1x C     9.6118  -22.7488
            16  C1x C     9.6118  -21.3488
            17  N1y N     8.3993  -20.6488
            18  C1x C     7.1849  -21.3500
            19  C1x C     7.1849  -22.7500
            20  O1a O     7.1849  -24.1500
            21  C1b C     8.3993  -19.2500
            22  C1b C     9.6123  -18.5497
            23  C1b C    10.8080  -19.2402
            24  C1c C    11.9952  -18.5549
            25  C8y C    13.1865  -19.2429
            26  O1a O    11.9954  -17.1502
            27  C8x C    13.1865  -20.6497
            28  C8x C    14.3989  -21.3498
            29  C8y C    15.6113  -20.6498
            30  C8x C    15.6114  -19.2430
            31  C8x C    14.3990  -18.5429
            32  C1d C    16.8228  -21.3493
            33  C6a C    18.0178  -20.6593
            34  O6a O    19.2053  -21.3450
            35  O6a O    18.0179  -19.2503
            36  C1a C    15.8329  -22.3393
            37  C1a C    17.8128  -22.3393
            38  X   Cl   16.5900  -25.3400
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1
///
ENTRY       D00672                      Drug
NAME        Hydroxyzine hydrochloride (JP18/USP);
            Hydroxyzine dihydrochloride;
            Atarax (TN);
            Vistaril (TN)
FORMULA     C21H27ClN2O2. 2HCl
EXACT_MASS  446.1295
MOL_WEIGHT  447.8262
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1179
            ATC code: N05BB01
            Chemical structure group: DG00912
            Product (DG00912): D00672<JP/US> D01096<JP/US>
EFFICACY    Antianxiety, Minor tranquilizer, H1 receptor antagonist
  DISEASE   Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
COMMENT     In vitro studies suggested a role for CYP3A4 and CYP3A5 in the metabolism of Hydroxyzine.
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 2192-20-3
            PubChem: 7847738
            ChEBI: 5819
            LigandBox: D00672
            NIKKAJI: J300.838J
ATOM        28
            1   C8x C     8.6800  -18.1300
            2   C8y C     8.6800  -19.5300
            3   C8x C     9.8924  -20.2300
            4   C8x C    11.1049  -19.5300
            5   C8y C    11.1049  -18.1300
            6   C8x C     9.8924  -17.4300
            7   C8x C    13.5297  -19.5300
            8   C8y C    13.5297  -18.1300
            9   C1c C    12.3173  -17.4300
            10  N1y N    12.3173  -16.0300
            11  C1x C    13.5318  -15.3288
            12  C1x C    13.5318  -13.9288
            13  N1y N    12.3193  -13.2288
            14  C1x C    11.1049  -13.9300
            15  C1x C    11.1049  -15.3300
            16  C8x C    14.7422  -20.2300
            17  C8x C    15.9546  -19.5300
            18  C8x C    15.9546  -18.1300
            19  C8x C    14.7422  -17.4300
            20  X   Cl    7.4676  -20.2300
            21  C1b C    12.3193  -11.8300
            22  C1b C    13.5323  -11.1297
            23  O2a O    14.7280  -11.8202
            24  C1b C    15.9152  -11.1349
            25  C1b C    17.1065  -11.8229
            26  O1a O    18.2960  -11.1362
            27  X   Cl   17.8500  -15.4000
            28  X   Cl   17.8500  -15.4000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 2
            22    2  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
BRACKET     1    16.2400  -16.2400   16.2400  -14.6300
            1    18.6900  -14.6300   18.6900  -16.2400
            1  2
  ORIGINAL  1   27
  REPEAT    1   28
///
ENTRY       D00673                      Drug
NAME        Ranitidine hydrochloride (JP18/USP);
            Zantac (TN)
FORMULA     C13H22N4O3S. HCl
EXACT_MASS  350.1179
MOL_WEIGHT  350.8647
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG02854  SLC22A2 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      Therapeutic category: 2325
            ATC code: A02BA02
            Chemical structure group: DG00018
            Product (DG00018): D00673<JP/US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
  DISEASE   Duodenal ulcer [DS:H01634]
            Zollinger-Ellison syndrome [DS:H01522]
            Gastric ulcer [DS:H01634]
            GERD [DS:H01602]
TARGET      HRH2 [HSA:3274] [KO:K04150]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: SLC22A2 [HSA:6582]
DBLINKS     CAS: 66357-59-3
            PubChem: 7847739
            ChEBI: 8777
            LigandBox: D00673
            NIKKAJI: J245.455F
ATOM        22
            1   C8y C    19.1062  -21.6933
            2   O2x O    20.2292  -22.5356
            3   C8x C    19.5273  -20.3597
            4   C1b C    17.8427  -22.3952
            5   C8y C    21.3523  -21.6933
            6   C8x C    20.9311  -20.3597
            7   N1c N    16.6495  -21.6933
            8   C1b C    22.5455  -22.3952
            9   C1a C    15.4562  -22.3952
            10  C1a C    16.6495  -20.2895
            11  S2a S    23.7388  -21.6933
            12  C1b C    25.0022  -22.3952
            13  C1b C    26.1956  -21.6933
            14  N1b N    27.3890  -22.3952
            15  C2c C    28.5822  -21.6933
            16  C2b C    29.8457  -22.3952
            17  N1b N    28.5822  -20.2895
            18  N2b N    31.0389  -21.6933 #+
            19  C1a C    27.3890  -19.5875
            20  O3a O    31.0389  -20.2895 #-
            21  O3a O    32.2322  -22.3952
            22  X   Cl   30.1262  -25.5343
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 2
///
ENTRY       D00674                      Drug
NAME        Naratriptan hydrochloride (JAN/USP);
            Amerge (TN)
FORMULA     C17H25N3O2S. HCl
EXACT_MASS  371.1434
MOL_WEIGHT  371.9252
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 2160
            ATC code: N02CC02
            Chemical structure group: DG00837
            Product (DG00837): D00674<JP/US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2D6 [HSA:1565], CYP2E1 [HSA:1571], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 143388-64-1
            PubChem: 7847740
            ChEBI: 7479
            LigandBox: D00674
ATOM        24
            1   C8y C    33.6700  -19.1800
            2   C8y C    35.0000  -18.6900
            3   C8y C    33.6700  -20.5800
            4   C8x C    32.4100  -18.4800
            5   C8x C    35.8400  -19.8800
            6   N4x N    35.0000  -21.0000
            7   C8x C    32.4100  -21.2800
            8   C8y C    31.2200  -19.1800
            9   C8x C    31.2200  -20.5800
            10  C1b C    30.0300  -18.4800
            11  C1b C    28.8400  -19.1800
            12  S4a S    27.5800  -18.4800
            13  N1b N    26.3900  -19.1800
            14  O3c O    28.8400  -17.7800
            15  O3c O    26.3900  -17.7800
            16  C1a C    25.2000  -18.4800
            17  C1y C    35.0000  -17.2900
            18  C1x C    36.1900  -16.5900
            19  C1x C    36.1900  -15.1900
            20  N1y N    35.0000  -14.4900
            21  C1x C    33.8100  -15.1900
            22  C1x C    33.8100  -16.5900
            23  C1a C    35.0000  -13.0900
            24  X   Cl   38.9900  -19.8800
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 2
            15   13  16 1
            16    5   6 1
            17    8   9 1
            18    2  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
///
ENTRY       D00675                      Drug
NAME        Rizatriptan benzoate (JAN/USP);
            Maxalt (TN)
FORMULA     C15H19N5. C7H6O2
EXACT_MASS  391.2008
MOL_WEIGHT  391.4662
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
REMARK      Therapeutic category: 2160
            ATC code: N02CC04
            Chemical structure group: DG00838
            Product (DG00838): D00675<JP/US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 145202-66-0
            PubChem: 7847741
            ChEBI: 8875
            LigandBox: D00675
            NIKKAJI: J685.510E
ATOM        29
            1   C8y C    30.1421  -18.0733
            2   C8y C    30.1421  -19.4722
            3   C8y C    31.4714  -17.6437
            4   C8x C    28.9347  -17.3768
            5   N4x N    31.4714  -19.9075
            6   C8x C    28.9347  -20.1687
            7   C8x C    32.2898  -18.7699
            8   C8y C    27.7215  -18.0733
            9   C8x C    27.7215  -19.4663
            10  C1b C    26.5030  -17.3679
            11  N4y N    25.3135  -18.0529
            12  N5x N    25.3135  -19.4529
            13  C8x C    23.9820  -17.6203
            14  N5x N    23.1591  -18.7529
            15  C8x C    23.9820  -19.8856
            16  C1b C    31.4714  -16.2437
            17  C1b C    32.7068  -15.5303
            18  N1c N    33.9108  -16.2253
            19  C1a C    35.0937  -15.5422
            20  C1a C    33.9113  -17.6397
            21  C8y C    39.2467  -17.9866
            22  C8x C    38.0392  -18.6832
            23  C8x C    40.4483  -18.6832
            24  C6a C    39.2467  -16.5994
            25  C8x C    38.0392  -20.0706
            26  C8x C    40.4483  -20.0706
            27  O6a O    40.4540  -15.9028
            28  O6a O    38.0451  -15.9028
            29  C8x C    39.2467  -20.7613
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     5   7 1
            10    8   9 2
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   12  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   21  22 1
            24   21  23 2
            25   21  24 1
            26   22  25 2
            27   23  26 1
            28   24  27 1
            29   24  28 2
            30   25  29 1
            31   26  29 2
///
ENTRY       D00676                      Drug
NAME        Sumatriptan succinate (JAN/USP);
            Alsuma (TN);
            Imitrex (TN);
            Sumave dosepro (TN);
            Zecutity (TN)
FORMULA     C14H21N3O2S. C4H6O4
EXACT_MASS  413.1621
MOL_WEIGHT  413.4885
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      Therapeutic category: 2160
            ATC code: N02CC01
            Chemical structure group: DG00836
            Product (DG00836): D00451<JP/US> D00676<JP/US>
            Product (mixture): D11577<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
  DISEASE   Cluster headache [DS:H01588]
COMMENT     Triptans
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: MAOA [HSA:4128]
INTERACTION  
DBLINKS     CAS: 103628-48-4
            PubChem: 7847742
            ChEBI: 64359
            LigandBox: D00676
            NIKKAJI: J528.534H
ATOM        28
            1   C8y C    23.6794  -17.9951
            2   C8y C    23.6853  -19.3996
            3   C8y C    25.0140  -17.5639
            4   C8x C    22.4731  -17.2843
            5   N4x N    25.0197  -19.8250
            6   C8x C    22.4673  -20.0930
            7   C8x C    25.8357  -18.6886
            8   C1b C    25.3287  -16.1944
            9   C8y C    21.2553  -17.9893
            10  C8x C    21.2610  -19.3937
            11  C1b C    26.6633  -15.7807
            12  C1b C    20.0373  -17.2957
            13  N1c N    26.9720  -14.4170
            14  S4a S    18.8310  -18.0010
            15  C1a C    28.3066  -14.0033
            16  C1a C    25.9464  -13.4671
            17  N1b N    17.6247  -17.3017
            18  O3c O    19.8217  -19.0033
            19  O3c O    17.8344  -19.0033
            20  C1a C    16.4124  -18.0067
            21  C1b C    30.7583  -18.8477
            22  C1b C    31.9646  -18.1484
            23  C6a C    29.5461  -18.1543
            24  C6a C    33.1767  -18.8420
            25  O6a O    28.3397  -18.8536
            26  O6a O    29.5461  -16.7557
            27  O6a O    34.3889  -18.1426
            28  O6a O    33.1767  -20.2406
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   17  20 1
            20    5   7 1
            21    9  10 2
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 2
///
ENTRY       D00677                      Drug
NAME        Granisetron hydrochloride (JAN/USP);
            Kytril (TN)
FORMULA     C18H24N4O. HCl
EXACT_MASS  348.1717
MOL_WEIGHT  348.8703
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2391
            ATC code: A04AA02
            Chemical structure group: DG00061
            Product (DG00061): D04370<US> D00677<JP/US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3B [HSA:9177] [KO:K04819]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A1 [HSA:1543]
INTERACTION  
DBLINKS     CAS: 107007-99-8
            PubChem: 7847743
            ChEBI: 5538
            LigandBox: D00677
            NIKKAJI: J345.183F
ATOM        24
            1   X   Cl   38.4938  -15.6255
            2   C1x C    25.8300  -15.8200
            3   C1x C    25.9700  -14.9100
            4   C1y C    26.9500  -15.5400
            5   C1y C    27.2300  -14.4200
            6   N1y N    26.0400  -13.1600
            7   C1x C    28.7000  -15.5400
            8   C1x C    28.4200  -14.4200
            9   C1y C    29.6800  -16.0300
            10  N1b N    30.7300  -16.9400
            11  C5a C    31.8500  -16.9400
            12  C8y C    32.4100  -15.8900
            13  O5a O    32.4100  -17.9900
            14  C1a C    25.3400  -12.0400
            15  C1x C    24.8500  -14.4200
            16  C8y C    33.7400  -15.8900
            17  C8y C    34.1600  -14.6300
            18  N4y N    33.1100  -13.8600
            19  N5x N    31.9900  -14.6300
            20  C8x C    34.6500  -16.8700
            21  C8x C    35.9100  -16.5900
            22  C8x C    36.3300  -15.3300
            23  C8x C    35.4200  -14.3500
            24  C1a C    33.1100  -12.5300
BOND        26
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     4   7 1
            5     5   8 1
            6     7   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   11  13 2
            11    5   6 1
            12    8   9 1
            13    6  14 1
            14    3  15 1
            15    2  15 1
            16   12  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   12  19 2
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   17  23 2
            26   18  24 1
///
ENTRY       D00678                      Drug
NAME        Ondansetron hydrochloride hydrate (JAN/USP);
            Ondansetron hydrochloride;
            Zofran (TN)
FORMULA     C18H19N3O. 2H2O. HCl
EXACT_MASS  365.1506
MOL_WEIGHT  365.8545
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2391
            ATC code: A04AA01
            Chemical structure group: DG00060
            Product (DG00060): D00456<US> D00678<JP/US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 103639-04-9
            PubChem: 7847744
            ChEBI: 7774
            LigandBox: D00678
            NIKKAJI: J1.630.992C
ATOM        25
            1   C8y C    27.9300   -8.4700
            2   C8y C    29.2600   -8.9600
            3   C8y C    27.9300   -7.0700
            4   C5x C    26.7400   -9.1700
            5   C8y C    30.0300   -7.7700
            6   C8x C    29.8200  -10.2200
            7   N4y N    29.2600   -6.6500
            8   C1x C    26.7400   -6.3700
            9   C1y C    25.4800   -8.4700
            10  O5x O    26.7400  -10.5700
            11  C8x C    31.4300   -7.9100
            12  C8x C    31.2200  -10.3600
            13  C1a C    29.6800   -5.3200
            14  C1x C    25.4800   -7.0700
            15  C1b C    24.2900   -9.1700
            16  C8x C    32.0600   -9.2400
            17  N4y N    23.1000   -8.4700
            18  C8y C    23.1000   -7.0700
            19  C8x C    21.7000   -8.8900
            20  N5x N    21.7700   -6.5800
            21  C1a C    24.2900   -6.3000
            22  C8x C    20.9300   -7.7000
            23  X   Cl   34.7900   -6.5800
            24  O0  O    35.4900   -8.5400
            25  O0  O    35.4900   -8.5400
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22    5   7 1
            23    9  14 1
            24   12  16 2
            25   20  22 1
BRACKET     1    33.3200   -9.3800   33.3200   -7.7700
            1    35.9800   -7.7700   35.9800   -9.3800
            1  2
  ORIGINAL  1   24
  REPEAT    1   25
///
ENTRY       D00679                      Drug
NAME        Ergotamine tartrate (JP18/USP);
            Ergomar (TN)
FORMULA     (C33H35N5O5)2. C4H6O6
EXACT_MASS  1312.5441
MOL_WEIGHT  1313.4098
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01518  5-HT1B/1D-receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CA02
            Chemical structure group: DG00834
            Product (DG00834): D00679<US>
            Product (mixture): D07585<JP> D07600<US>
EFFICACY    Antimigraine, Vasoconstrictor, alpha1-Adrenergic receptor antagonist, Serotonin receptor antagonist
COMMENT     Elgot alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            HTR1A [HSA:3350] [KO:K04153]
            HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 379-79-3
            PubChem: 7847745
            ChEBI: 4827
            LigandBox: D00679
            NIKKAJI: J349.646E
ATOM        96
            1   C1z C    20.7987  -14.2382
            2   N1y N    20.7919  -15.5582
            3   C1y C    21.9436  -13.5783
            4   O2x O    19.6404  -13.5783
            5   O1a O    20.7853  -12.9184
            6   C1y C    21.9301  -16.2250
            7   C5x C    18.5022  -15.5649
            8   N1y N    23.0817  -14.2450
            9   C1x C    21.9436  -12.2583
            10  C1z C    18.5022  -14.2382
            11  C5x C    23.0749  -15.5717
            12  C1b C    21.9301  -17.5448
            13  O5x O    17.5595  -16.5011
            14  C1x C    24.2266  -13.5918
            15  C1x C    24.2332  -12.2651
            16  N1b N    16.8119  -13.5043
            17  C1a C    18.4956  -12.8241
            18  O5x O    24.2266  -16.2384
            19  C8y C    23.0614  -18.2115
            20  C5a C    15.3169  -14.2247
            21  C8x C    23.0480  -19.5315
            22  C8x C    24.2063  -17.5583
            23  C1y C    15.3169  -15.5582
            24  O5a O    14.1653  -13.5648
            25  C8x C    24.1862  -20.1983
            26  C8x C    25.3376  -18.2250
            27  C2x C    14.1653  -16.2115
            28  C1x C    16.4551  -16.2115
            29  C8x C    25.3310  -19.5450
            30  C2y C    14.1653  -17.5381
            31  N1y N    16.4551  -17.5381
            32  C8y C    13.0138  -18.1914
            33  C1y C    15.3169  -18.2049
            34  C1a C    17.6066  -18.2049
            35  C8y C    13.0138  -19.5247
            36  C8x C    11.8690  -17.5313
            37  C1x C    15.3101  -19.5315
            38  C8y C    14.1586  -20.1848
            39  C8y C    11.8690  -20.1848
            40  C8x C    10.7242  -18.1914
            41  C8x C    14.1586  -21.5046
            42  N4x N    11.8690  -21.5046
            43  C8x C    10.7242  -19.5247
            44  C1c C    30.7344  -17.4708
            45  C1c C    31.9466  -16.7704
            46  C6a C    29.5222  -16.7771
            47  O1a O    30.7412  -18.8716
            48  C6a C    33.1588  -17.4641
            49  O1a O    31.9399  -15.3629
            50  O6a O    28.3100  -17.4776
            51  O6a O    29.5155  -15.3696
            52  O6a O    34.3710  -16.7636
            53  O6a O    33.1519  -18.8648
            54  C1z C    20.7987  -14.2382
            55  N1y N    20.7919  -15.5582
            56  C1y C    21.9301  -16.2250
            57  C5x C    23.0749  -15.5717
            58  O5x O    24.2266  -16.2384
            59  N1y N    23.0817  -14.2450
            60  C1y C    21.9436  -13.5783
            61  C1x C    21.9436  -12.2583
            62  C1x C    24.2332  -12.2651
            63  C1x C    24.2266  -13.5918
            64  C1b C    21.9301  -17.5448
            65  C8y C    23.0614  -18.2115
            66  C8x C    23.0480  -19.5315
            67  C8x C    24.1862  -20.1983
            68  C8x C    25.3310  -19.5450
            69  C8x C    25.3376  -18.2250
            70  C8x C    24.2063  -17.5583
            71  C5x C    18.5022  -15.5649
            72  O5x O    17.5595  -16.5011
            73  C1z C    18.5022  -14.2382
            74  O2x O    19.6404  -13.5783
            75  N1b N    16.8119  -13.5043
            76  C5a C    15.3169  -14.2247
            77  C1y C    15.3169  -15.5582
            78  C2x C    14.1653  -16.2115
            79  C2y C    14.1653  -17.5381
            80  C8y C    13.0138  -18.1914
            81  C8y C    13.0138  -19.5247
            82  C8y C    14.1586  -20.1848
            83  C8x C    14.1586  -21.5046
            84  N4x N    11.8690  -21.5046
            85  C8y C    11.8690  -20.1848
            86  C8x C    10.7242  -19.5247
            87  C8x C    10.7242  -18.1914
            88  C8x C    11.8690  -17.5313
            89  C1x C    15.3101  -19.5315
            90  C1y C    15.3169  -18.2049
            91  N1y N    16.4551  -17.5381
            92  C1x C    16.4551  -16.2115
            93  C1a C    17.6066  -18.2049
            94  O5a O    14.1653  -13.5648
            95  C1a C    18.4956  -12.8241
            96  O1a O    20.7853  -12.9184
BOND        109
            1    44  45 1
            2    44  46 1
            3    44  47 1 #Up
            4    45  48 1
            5    45  49 1 #Up
            6    46  50 1
            7    46  51 2
            8    48  52 1
            9    48  53 2
            10    1   2 1
            11    1   3 1
            12    1   4 1
            13    1   5 1 #Down
            14    2   6 1
            15    2   7 1
            16    3   8 1
            17    3   9 1
            18    4  10 1
            19    6  11 1
            20    6  12 1 #Down
            21    7  13 2
            22    8  14 1
            23    9  15 1
            24   10  16 1 #Down
            25   10  17 1 #Up
            26   11  18 2
            27   12  19 1
            28   16  20 1
            29   19  21 2
            30   19  22 1
            31   23  20 1 #Up
            32   20  24 2
            33   21  25 1
            34   22  26 2
            35   23  27 1
            36   23  28 1
            37   25  29 2
            38   27  30 2
            39   28  31 1
            40   30  32 1
            41   30  33 1
            42   31  34 1
            43   32  35 1
            44   32  36 2
            45   33  37 1
            46   35  38 1
            47   35  39 2
            48   36  40 1
            49   38  41 2
            50   39  42 1
            51   39  43 1
            52    7  10 1
            53    8  11 1
            54   14  15 1
            55   26  29 1
            56   31  33 1
            57   37  38 1
            58   40  43 2
            59   41  42 1
            60   54  55 1
            61   54  60 1
            62   54  74 1
            63   54  96 1 #Down
            64   55  56 1
            65   55  71 1
            66   60  59 1
            67   60  61 1
            68   74  73 1
            69   56  57 1
            70   56  64 1 #Down
            71   71  72 2
            72   59  63 1
            73   61  62 1
            74   73  75 1 #Down
            75   73  95 1 #Up
            76   57  58 2
            77   64  65 1
            78   75  76 1
            79   65  66 2
            80   65  70 1
            81   77  76 1 #Up
            82   76  94 2
            83   66  67 1
            84   70  69 2
            85   77  78 1
            86   77  92 1
            87   67  68 2
            88   78  79 2
            89   92  91 1
            90   79  80 1
            91   79  90 1
            92   91  93 1
            93   80  81 1
            94   80  88 2
            95   90  89 1
            96   81  82 1
            97   81  85 2
            98   88  87 1
            99   82  83 2
            100  85  84 1
            101  85  86 1
            102  71  73 1
            103  59  57 1
            104  63  62 1
            105  69  68 1
            106  91  90 1
            107  89  82 1
            108  87  86 2
            109  83  84 1
BRACKET     1     9.9400  -22.4700    9.9400  -11.4800
            1    26.0400  -11.4800   26.0400  -22.4700
            1  2
  ORIGINAL  1    1   2   6  11  18   8   3   9  15  14  12  19  21  25  29  26
            1   22   7  13  10   4  16  20  23  27  30  32  35  38  41  42  39
            1   43  40  36  37  33  31  28  34  24  17   5
  REPEAT    1   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            1   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            1   86  87  88  89  90  91  92  93  94  95  96
///
ENTRY       D00680                      Drug
NAME        Methylergonovine maleate (USP);
            Methylergometrine maleate (JP18);
            Methergine (TN)
FORMULA     C20H25N3O2. C4H4O4
EXACT_MASS  455.2056
MOL_WEIGHT  455.5036
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2531
            ATC code: G02AB01
            Chemical structure group: DG00445
            Product (DG00445): D00680<JP/US>
EFFICACY    Hemostatic, Oxytocic
COMMENT     Ergot alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 57432-61-8
            PubChem: 7847746
            ChEBI: 6874
            LigandBox: D00680
            NIKKAJI: J350.079I
ATOM        33
            1   C8y C    16.2515  -18.1993
            2   C8y C    16.2515  -16.8352
            3   C8y C    17.4232  -18.8696
            4   C8y C    15.0681  -18.8696
            5   C2y C    17.4291  -16.1648
            6   C8x C    15.0741  -16.1590
            7   C1x C    18.5949  -18.2110
            8   C8x C    17.4232  -20.2336
            9   N4x N    15.0681  -20.2336
            10  C8x C    13.8965  -18.1993
            11  C1y C    18.6065  -16.8410
            12  C2x C    17.4291  -14.8066
            13  C8x C    13.8965  -16.8352
            14  N1y N    19.7725  -16.1648
            15  C1y C    18.6065  -14.1304
            16  C1x C    19.7725  -14.8066
            17  C1a C    20.9558  -16.8410
            18  C5a C    18.6124  -12.7780
            19  N1b N    19.7899  -12.1019
            20  O5a O    17.4348  -12.0959
            21  C1c C    20.9499  -12.7664
            22  C1b C    22.1216  -12.0959
            23  C1b C    20.9495  -14.1610
            24  C1a C    23.3267  -12.7978
            25  O1a O    22.1572  -14.8585
            26  C6a C    29.0135  -16.5578
            27  C2b C    28.3275  -15.3818
            28  O6a O    28.3333  -17.7394
            29  O6a O    30.3718  -16.5518
            30  C2b C    26.6970  -15.3875
            31  C6a C    26.0238  -16.5693
            32  O6a O    24.6584  -16.5693
            33  O6a O    26.7087  -17.7451
BOND        35
            1     5  11 1
            2     5  12 2
            3     6  13 1
            4    11  14 1
            5    12  15 1
            6    14  16 1
            7    14  17 1
            8    15  18 1 #Up
            9    18  19 1
            10   18  20 2
            11   19  21 1
            12   21  22 1
            13    7  11 1
            14    8   9 1
            15   10  13 2
            16   15  16 1
            17   21  23 1 #Up
            18   22  24 1
            19    1   2 1
            20   23  25 1
            21    1   3 1
            22    1   4 2
            23    2   5 1
            24    2   6 2
            25    3   7 1
            26    3   8 2
            27    4   9 1
            28    4  10 1
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 2
            33   30  31 1
            34   31  32 1
            35   31  33 2
///
ENTRY       D00681                      Drug
NAME        Methysergide maleate (USP);
            Sansert (TN)
FORMULA     C21H27N3O2. C4H4O4
EXACT_MASS  469.2213
MOL_WEIGHT  469.5301
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
REMARK      ATC code: N02CA04
            Chemical structure group: DG00835
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist/antagonist
COMMENT     Ergot alkaloid
TARGET      HTR1A [HSA:3350] [KO:K04153]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR7 [HSA:3363] [KO:K04163]
INTERACTION  
DBLINKS     CAS: 129-49-7
            PubChem: 7847747
            ChEBI: 6894
            LigandBox: D00681
            NIKKAJI: J439.159D
ATOM        34
            1   C8y C    17.0483  -18.4347
            2   C8y C    17.0657  -17.0805
            3   C8y C    18.2332  -19.1234
            4   C8y C    15.8574  -19.1234
            5   C2y C    18.2564  -16.4034
            6   C8x C    15.8808  -16.3974
            7   C1x C    19.4298  -18.4580
            8   C8x C    18.2332  -20.4951
            9   N4y N    15.8574  -20.4951
            10  C8x C    14.6959  -18.4463
            11  C1y C    19.4298  -17.0921
            12  C2x C    18.2682  -15.0375
            13  C8x C    14.6959  -17.0805
            14  C1a C    14.8711  -21.4816
            15  N1y N    20.6205  -16.4208
            16  C1y C    19.4472  -14.3661
            17  C1x C    20.6322  -15.0549
            18  C1a C    21.7937  -17.1038
            19  C5a C    19.4413  -12.9886
            20  N1b N    20.6264  -12.3057
            21  O5a O    18.2564  -12.3057
            22  C1c C    21.8054  -12.9828
            23  C1b C    22.9903  -12.3000
            24  C1b C    21.7997  -14.3487
            25  C1a C    24.1753  -12.9771
            26  O1a O    22.9846  -15.0375
            27  C2b C    29.1076  -15.5279
            28  C2b C    27.4733  -15.5336
            29  C6a C    29.7905  -16.7011
            30  C6a C    26.8019  -16.7128
            31  O6a O    29.1134  -17.8744
            32  O6a O    31.1507  -16.7594
            33  O6a O    25.4360  -16.7128
            34  O6a O    27.4849  -17.8860
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1
            30   27  28 2
            31   27  29 1
            32   28  30 1
            33   29  31 1
            34   29  32 2
            35   30  33 1
            36   30  34 2
///
ENTRY       D00682                      Drug
NAME        Carboprost tromethamine (USP);
            Hemabate (TN)
FORMULA     C21H36O5. C4H11NO3
EXACT_MASS  489.3302
MOL_WEIGHT  489.6426
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
REMARK      ATC code: G02AD04
            Chemical structure group: DG00449
            Product (DG00449): D00682<US>
EFFICACY    Oxytocic, Prostaglandin F receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 58551-69-2
            PubChem: 7847748
            ChEBI: 3404
            LigandBox: D00682
ATOM        34
            1   C1d C    34.6935  -15.9249
            2   C1b C    33.5499  -15.2656
            3   C1b C    34.6935  -17.2730
            4   C1b C    35.8373  -15.2830
            5   N1a N    34.7345  -14.0985
            6   O1a O    32.4061  -15.9249
            7   O1a O    35.8373  -17.9323
            8   O1a O    36.9985  -15.9425
            9   C1b C    25.0549  -14.0436
            10  C1b C    26.2479  -14.7324
            11  C1b C    27.4409  -14.0436
            12  C6a C    28.6340  -14.7324
            13  O6a O    29.8270  -14.0436
            14  C1y C    20.0540  -16.5233
            15  C1y C    20.0540  -15.1457
            16  C1y C    18.7453  -14.7324
            17  C1x C    17.9188  -15.8345
            18  C1y C    18.7453  -16.9366
            19  O1a O    18.3242  -13.4208
            20  O1a O    18.3242  -18.2483
            21  C1b C    21.2470  -14.0436
            22  C2b C    22.3713  -14.7324
            23  C2b C    23.9555  -14.7324
            24  O6a O    28.6340  -16.1097
            25  C2b C    21.2470  -17.6943
            26  C2b C    22.4401  -17.0055
            27  C1d C    23.6331  -17.6943
            28  C1b C    24.8261  -17.0055
            29  C1b C    26.0192  -17.6943
            30  C1b C    27.2122  -17.0055
            31  C1b C    28.4052  -17.6943
            32  C1a C    22.6591  -18.6683
            33  O1a O    24.6073  -18.6683
            34  C1a C    29.5856  -17.0127
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   14  18 1
            17   16  19 1 #Down
            18   18  20 1 #Down
            19   15  21 1 #Down
            20   21  22 1
            21   22  23 2
            22    9  23 1
            23   12  24 2
            24   14  25 1 #Up
            25   25  26 2
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   27  32 1 #Up
            32   27  33 1 #Down
            33   31  34 1
///
ENTRY       D00683                      Drug
NAME        Albuterol sulfate (USP);
            Salbutamol sulfate (JP18);
            Accuneb (TN);
            Proventil (TN);
            Ventolin (TN)
FORMULA     (C13H21NO3)2. H2SO4
EXACT_MASS  576.2717
MOL_WEIGHT  576.7
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2254
            ATC code: R03AC02 R03CC02
            Chemical structure group: DG01045
            Product (DG01045): D00683<JP/US>
            Product (mixture): D10256<US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Treatment or prevention of bronchospasm
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 51022-70-9
            PubChem: 7847749
            ChEBI: 2550
            LigandBox: D00683
            NIKKAJI: J268.936G
ATOM        39
            1   C8y C    21.5532  -15.2544
            2   C8x C    20.2937  -15.9541
            3   C1c C    22.7428  -15.9541
            4   C8x C    21.5532  -13.8549
            5   C8y C    19.1041  -15.2544
            6   C1b C    23.9324  -15.2544
            7   O1a O    22.7428  -17.3536
            8   C8x C    20.2937  -13.1551
            9   C8y C    19.1041  -13.8549
            10  C1b C    17.9145  -15.9541
            11  N1b N    25.1919  -15.9541
            12  O1a O    17.9145  -13.1551
            13  O1a O    16.6550  -15.2544
            14  C1d C    26.3815  -15.2544
            15  C1a C    27.5711  -15.9541
            16  C1a C    26.3815  -13.8549
            17  C1a C    27.5935  -14.5546
            18  S4a S    32.8895  -15.4644
            19  O1d O    31.4899  -15.4644
            20  O1d O    34.2890  -15.4644
            21  O1d O    32.8895  -14.0649
            22  O1d O    32.8895  -16.8639
            23  C8y C    21.5532  -15.2544
            24  C8x C    20.2937  -15.9541
            25  C8y C    19.1041  -15.2544
            26  C8y C    19.1041  -13.8549
            27  O1a O    17.9145  -13.1551
            28  C8x C    20.2937  -13.1551
            29  C8x C    21.5532  -13.8549
            30  C1b C    17.9145  -15.9541
            31  O1a O    16.6550  -15.2544
            32  C1c C    22.7428  -15.9541
            33  C1b C    23.9324  -15.2544
            34  N1b N    25.1919  -15.9541
            35  C1d C    26.3815  -15.2544
            36  C1a C    27.5711  -15.9541
            37  C1a C    26.3815  -13.8549
            38  C1a C    27.5935  -14.5546
            39  O1a O    22.7428  -17.3536
BOND        38
            1    18  19 1
            2    18  20 1
            3    18  21 2
            4    18  22 2
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 2
            9     3   6 1
            10    3   7 1
            11    4   8 1
            12    5   9 1
            13    5  10 1
            14    6  11 1
            15    9  12 1
            16   10  13 1
            17   11  14 1
            18   14  15 1
            19   14  16 1
            20    8   9 2
            21   14  17 1
            22   23  24 1
            23   23  32 1
            24   23  29 2
            25   24  25 2
            26   32  33 1
            27   32  39 1
            28   29  28 1
            29   25  26 1
            30   25  30 1
            31   33  34 1
            32   26  27 1
            33   30  31 1
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   28  26 2
            38   35  38 1
BRACKET     1    15.1900  -18.4800   15.1900  -11.7600
            1    29.3300  -11.7600   29.3300  -18.4800
            1  2
  ORIGINAL  1    1   2   5   9  12   8   4  10  13   3   6  11  14  15  16  17
            1    7
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39
///
ENTRY       D00684                      Drug
NAME        Bitolterol mesylate (USAN);
            Bitolterol mesilate (JAN);
            Tornalate (TN)
FORMULA     C28H31NO5. CH4SO3
EXACT_MASS  557.2083
MOL_WEIGHT  557.6551
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: R03AC17
            Chemical structure group: DG01056
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 30392-41-7
            PubChem: 7847750
            ChEBI: 3134
            LigandBox: D00684
            NIKKAJI: J369.213B
ATOM        39
            1   S4a S    31.5702  -18.6125
            2   C1a C    30.1764  -18.6067
            3   O1d O    32.9641  -18.6125
            4   O1d O    31.5644  -17.2186
            5   O1d O    31.5644  -20.0122
            6   C8y C    26.5399  -14.2854
            7   C1c C    27.7531  -14.9859
            8   C1b C    28.9665  -14.2854
            9   N1b N    30.1797  -14.9859
            10  C1d C    31.3930  -14.2854
            11  C8x C    26.5399  -12.8845
            12  C8x C    25.3266  -12.1840
            13  C8y C    24.1133  -12.8845
            14  C8y C    24.1133  -14.2854
            15  C8x C    25.3266  -14.9859
            16  O1a O    27.7531  -16.3869
            17  C1a C    32.6062  -13.5849
            18  O7a O    22.8813  -12.1730
            19  O7a O    22.8813  -14.9969
            20  C7a C    21.6753  -12.8691
            21  C8y C    20.4922  -12.1859
            22  C8x C    20.4923  -10.7832
            23  C8x C    19.2791  -10.0826
            24  C8y C    18.0658  -10.7830
            25  C8x C    18.0656  -12.1856
            26  C8x C    19.2788  -12.8862
            27  C1a C    16.8512  -10.0816
            28  O6a O    21.6749  -14.2850
            29  C7a C    22.8813  -16.3979
            30  C8y C    21.6848  -17.0887
            31  O6a O    24.1017  -17.1026
            32  C8x C    20.4874  -16.3971
            33  C8x C    19.2740  -17.0975
            34  C8y C    19.2738  -18.4985
            35  C8x C    20.4712  -19.1900
            36  C8x C    21.6846  -18.4897
            37  C1a C    18.0508  -19.2046
            38  C1a C    30.6397  -13.0795
            39  C1a C    32.1228  -15.4539
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14    6  15 1
            15    7  16 1
            16   10  17 1
            17   13  18 1
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   24  27 1
            28   20  28 2
            29   19  29 1
            30   29  30 1
            31   29  31 2
            32   30  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   30  36 1
            38   34  37 1
            39   10  38 1
            40   10  39 1
///
ENTRY       D00685                      Drug
NAME        Metaproterenol sulfate (USP);
            Orciprenaline sulfate (JP18);
            Alupent (TN)
FORMULA     (C11H17NO3)2. H2SO4
EXACT_MASS  520.2091
MOL_WEIGHT  520.5936
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AB03 R03CB03
            Chemical structure group: DG01044
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Bronchial asthma [DS:H00079]
            Emphysema [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 5874-97-5
            PubChem: 7847751
            ChEBI: 83332
            LigandBox: D00685
            NIKKAJI: J220.045G
ATOM        35
            1   C8y C    22.0811  -19.6871
            2   C8x C    20.8691  -20.3923
            3   C8x C    22.0811  -18.2886
            4   C1c C    23.2933  -20.3923
            5   C8y C    19.6511  -19.6871
            6   C8y C    20.8691  -17.5893
            7   C1b C    24.5113  -19.6871
            8   O1a O    23.2991  -21.7909
            9   C8x C    19.6511  -18.2886
            10  O1a O    18.4448  -20.3923
            11  O1a O    20.8691  -16.1848
            12  N1b N    25.7233  -20.3864
            13  C1c C    26.9355  -19.6813
            14  C1a C    28.1476  -20.3864
            15  C1a C    26.9355  -18.2827
            16  S4a S    33.8138  -18.9878
            17  O1d O    32.4211  -18.9820
            18  O1d O    35.2125  -18.9878
            19  O1d O    33.8081  -17.5951
            20  O1d O    33.8081  -20.3806
            21  C8y C    22.0811  -19.6871
            22  C8x C    20.8691  -20.3923
            23  C8y C    19.6511  -19.6871
            24  C8x C    19.6511  -18.2886
            25  C8y C    20.8691  -17.5893
            26  C8x C    22.0811  -18.2886
            27  O1a O    20.8691  -16.1848
            28  O1a O    18.4448  -20.3923
            29  C1c C    23.2933  -20.3923
            30  C1b C    24.5113  -19.6871
            31  N1b N    25.7233  -20.3864
            32  C1c C    26.9355  -19.6813
            33  C1a C    28.1476  -20.3864
            34  C1a C    26.9355  -18.2827
            35  O1a O    23.2991  -21.7909
BOND        34
            1    16  17 1
            2    16  18 1
            3    16  19 2
            4    16  20 2
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    4   8 1
            12    5   9 2
            13    5  10 1
            14    6  11 1
            15    7  12 1
            16   12  13 1
            17   13  14 1
            18   13  15 1
            19    6   9 1
            20   21  22 2
            21   21  26 1
            22   21  29 1
            23   22  23 1
            24   26  25 2
            25   29  30 1
            26   29  35 1
            27   23  24 2
            28   23  28 1
            29   25  27 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   25  24 1
BRACKET     1    17.1500  -22.8200   17.1500  -15.1200
            1    29.6100  -15.1200   29.6100  -22.8200
            1  2
  ORIGINAL  1    1   2   5   9   6   3  11  10   4   7  12  13  14  15   8
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
///
ENTRY       D00686                      Drug
NAME        Pirbuterol acetate (USAN);
            Maxair (TN)
FORMULA     C12H20N2O3. C2H4O2
EXACT_MASS  300.1685
MOL_WEIGHT  300.3508
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC08 R03CC07
            Chemical structure group: DG01048
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 65652-44-0
            PubChem: 7847752
            ChEBI: 8246
            LigandBox: D00686
            NIKKAJI: J244.942K
ATOM        21
            1   C6a C    23.6413  -18.2117
            2   C1a C    22.4365  -18.9160
            3   O6a O    24.8521  -18.9160
            4   O6a O    23.6356  -16.8150
            5   C8y C    13.0200  -18.0600
            6   N5x N    11.7600  -18.7600
            7   C1c C    14.2100  -18.7600
            8   C8x C    13.0200  -16.6600
            9   C8y C    10.5700  -18.0600
            10  C1b C    15.4000  -18.0600
            11  O1a O    14.2100  -20.1600
            12  C8x C    11.7600  -15.9600
            13  C8y C    10.5700  -16.6600
            14  C1b C     9.3800  -18.7600
            15  N1b N    16.5900  -18.7600
            16  O1a O     9.3800  -15.9600
            17  O1a O     8.0500  -18.0600
            18  C1d C    17.8500  -18.0600
            19  C1a C    19.0400  -17.3600
            20  C1a C    18.5500  -19.2500
            21  C1a C    17.1500  -16.8700
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 2
            7     6   9 2
            8     7  10 1
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 1
            13   10  15 1
            14   13  16 1
            15   14  17 1
            16   15  18 1
            17   12  13 2
            18   18  19 1
            19   18  20 1
            20   18  21 1
///
ENTRY       D00687                      Drug
NAME        Salmeterol xinafoate (JAN/USP);
            Serevent (TN)
FORMULA     C25H37NO4. C11H8O3
EXACT_MASS  603.3196
MOL_WEIGHT  603.745
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AC12
            Chemical structure group: DG01051
            Product (DG01051): D00687<JP/US>
            Product (mixture): D08699<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Asthma [DS:H00079]
            Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 94749-08-3
            PubChem: 7847753
            ChEBI: 9012
            LigandBox: D00687
            NIKKAJI: J523.295C
ATOM        44
            1   C8y C    17.7390  -20.3518
            2   C8y C    17.7390  -18.9454
            3   C8x C    18.9597  -21.0586
            4   C8x C    16.5111  -21.0586
            5   C8y C    18.9597  -18.2528
            6   C8x C    16.5181  -18.2315
            7   C8x C    20.1663  -20.3518
            8   C8x C    15.2831  -20.3518
            9   C8y C    20.1663  -18.9454
            10  O1a O    18.9597  -16.8607
            11  C8x C    15.2901  -18.9311
            12  C6a C    21.3656  -18.2528
            13  O6a O    22.5720  -18.9454
            14  O6a O    21.3656  -16.8607
            15  C8y C    10.9900  -13.7200
            16  C8x C     9.8000  -14.4200
            17  C8x C    10.9900  -12.3200
            18  C1c C    12.1800  -14.4200
            19  C8y C     8.5400  -13.7200
            20  C8x C     9.8000  -11.6200
            21  C1b C    13.3700  -13.7200
            22  O1a O    12.1800  -15.8200
            23  C8y C     8.5400  -12.3200
            24  C1b C     7.3500  -14.4200
            25  N1b N    14.6300  -14.4200
            26  O1a O     7.3500  -11.6200
            27  O1a O     6.0900  -13.7200
            28  C1b C    15.8200  -13.7200
            29  C1b C    17.0100  -14.4200
            30  C1b C    18.2700  -13.7200
            31  C1b C    19.4600  -14.4200
            32  C1b C    20.6500  -13.7200
            33  C1b C    21.8400  -14.4200
            34  O2a O    23.1000  -13.7900
            35  C1b C    24.2900  -14.4900
            36  C1b C    25.4800  -13.7900
            37  C1b C    26.7400  -14.4900
            38  C1b C    27.9300  -13.7900
            39  C8y C    29.1200  -14.4900
            40  C8x C    30.3800  -13.7900
            41  C8x C    29.1200  -15.8900
            42  C8x C    31.5700  -14.4900
            43  C8x C    30.3100  -16.5900
            44  C8x C    31.5700  -15.8900
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   12  14 2
            14    7   9 1
            15    8  11 1
            16   15  16 2
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   17  20 2
            21   18  21 1
            22   18  22 1
            23   19  23 2
            24   19  24 1
            25   21  25 1
            26   23  26 1
            27   24  27 1
            28   25  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 2
            41   39  41 1
            42   40  42 1
            43   41  43 2
            44   42  44 2
            45   20  23 1
            46   43  44 1
///
ENTRY       D00688                      Drug
NAME        Terbutaline sulfate (JP18/USP);
            Brethine (TN)
FORMULA     (C12H19NO3)2. H2SO4
EXACT_MASS  548.2404
MOL_WEIGHT  548.6468
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2252
            ATC code: R03AC03 R03CC03
            Chemical structure group: DG01046
            Product (DG01046): D00688<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Asthma [DS:H00079]
            Emphysema [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 23031-32-5
            PubChem: 7847754
            ChEBI: 9450
            LigandBox: D00688
            NIKKAJI: J321.168A
ATOM        37
            1   C8y C    21.3597  -18.5637
            2   C1c C    22.5457  -19.2614
            3   C8x C    21.3597  -17.1684
            4   C8x C    20.1737  -19.2614
            5   C1b C    23.8015  -18.5637
            6   O1a O    22.5455  -20.6567
            7   C8y C    20.1737  -16.4707
            8   C8y C    18.9179  -18.5637
            9   N1b N    24.9875  -19.2614
            10  C8x C    18.9179  -17.1684
            11  O1a O    20.1737  -15.0754
            12  O1a O    17.7319  -19.2614
            13  C1d C    26.1735  -18.5637
            14  C1a C    27.4293  -19.2614
            15  C1a C    27.4293  -17.8661
            16  C1a C    26.1738  -17.1684
            17  S4a S    32.1734  -17.8661
            18  O1d O    30.7781  -17.8661
            19  O1d O    33.5687  -17.8661
            20  O1d O    32.1734  -16.4707
            21  O1d O    32.1734  -19.2614
            22  C8y C    21.3597  -18.5637
            23  C1c C    22.5457  -19.2614
            24  C1b C    23.8015  -18.5637
            25  N1b N    24.9875  -19.2614
            26  C1d C    26.1735  -18.5637
            27  C1a C    27.4293  -19.2614
            28  C1a C    27.4293  -17.8661
            29  C1a C    26.1738  -17.1684
            30  O1a O    22.5455  -20.6567
            31  C8x C    21.3597  -17.1684
            32  C8y C    20.1737  -16.4707
            33  C8x C    18.9179  -17.1684
            34  C8y C    18.9179  -18.5637
            35  C8x C    20.1737  -19.2614
            36  O1a O    17.7319  -19.2614
            37  O1a O    20.1737  -15.0754
BOND        36
            1    17  18 1
            2    17  19 1
            3    17  20 2
            4    17  21 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    4   8 2
            12    5   9 1
            13    7  10 2
            14    7  11 1
            15    8  12 1
            16    9  13 1
            17   13  14 1
            18   13  15 1
            19   13  16 1
            20    8  10 1
            21   22  23 1
            22   22  31 2
            23   22  35 1
            24   23  24 1
            25   23  30 1
            26   31  32 1
            27   35  34 2
            28   24  25 1
            29   32  33 2
            30   32  37 1
            31   34  36 1
            32   25  26 1
            33   26  27 1
            34   26  28 1
            35   26  29 1
            36   34  33 1
BRACKET     1    16.6600  -21.6300   16.6600  -14.2100
            1    28.8400  -14.2100   28.8400  -21.6300
            1  2
  ORIGINAL  1    1   2   5   9  13  14  15  16   6   3   7  10   8   4  12  11
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
///
ENTRY       D00689                      Drug
NAME        Beclomethasone dipropionate (USP);
            Beclometasone dipropionate (JP18);
            Beclovent (TN);
            Qnasl (TN);
            Vanceril (TN)
FORMULA     C28H37ClO7
EXACT_MASS  520.2228
MOL_WEIGHT  521.0422
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07813
            Therapeutic category: 1329 2290 2459
            ATC code: A07EA07 D07AC15 R01AD01 R03BA01
            Chemical structure group: DG00097
            Product (DG00097): D00689<JP/US> D11572<US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Allergic rhinitis [DS:H01360]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 5534-09-8
            PubChem: 7847755
            ChEBI: 3002
            LigandBox: D00689
            NIKKAJI: J7.992H
ATOM        36
            1   C1z C    23.0609  -16.7586
            2   C1z C    21.8700  -17.4241
            3   C1y C    24.2402  -17.4591
            4   C5a C    23.0842  -14.9491
            5   O7a O    24.2576  -16.0521
            6   C1y C    21.8467  -18.7959
            7   C1x C    20.6790  -16.7352
            8   C1a C    21.8583  -16.0289
            9   C1x C    24.2226  -18.8309
            10  C1a C    25.4368  -18.1537
            11  C1b C    21.8932  -14.2369
            12  O5a O    24.2984  -14.2719
            13  C7a C    25.6411  -16.0521
            14  C1y C    20.6557  -19.4673
            15  C1y C    19.4939  -17.4007
            16  O7a O    20.6849  -14.9258
            17  C1b C    26.3242  -14.8553
            18  O6a O    26.3359  -17.2548
            19  C1z C    19.4823  -18.7784
            20  C1x C    20.6557  -20.8334
            21  O1a O    18.3031  -16.7235
            22  C7a C    19.4823  -14.2311
            23  C1a C    27.7077  -14.8553
            24  C1z C    18.2914  -19.4556
            25  X   Cl   19.4706  -20.1386
            26  C1x C    19.4706  -21.5163
            27  C1b C    18.2855  -14.9258
            28  O6a O    19.4765  -12.8417
            29  C2y C    18.2855  -20.8275
            30  C2x C    17.1063  -18.7725
            31  C1a C    18.2797  -18.0836
            32  C1a C    17.0887  -14.2311
            33  C2x C    17.1063  -21.5106
            34  C2x C    15.9270  -19.4556
            35  C5x C    15.9270  -20.8275
            36  O5x O    14.7362  -21.5046
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   27  32 1
            32   29  33 2
            33   30  34 2
            34   33  35 1
            35   35  36 2
            36    6   9 1
            37   15  19 1
            38   26  29 1
            39   34  35 1
///
ENTRY       D00690                      Drug
NAME        Mometasone furoate (JAN/USP);
            Asmanex (TN);
            Elocon (TN)
FORMULA     C27H30Cl2O6
EXACT_MASS  520.1419
MOL_WEIGHT  521.4295
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07817
            Therapeutic category: 2290 2646
            ATC code: D07AC13 D07XC03 R01AD09 R03BA07
            Chemical structure group: DG00419
            Product (DG00419): D00690<JP/US> D03325<JP>
            Product (mixture): D10295<US> D11861<JP> D11862<JP>
EFFICACY    Antiasthmatic, Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Seasonal allergic rhinitis [DS:H01360]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 83919-23-7
            PubChem: 7847756
            ChEBI: 47564
            PDB-CCD: MOF
            LigandBox: D00690
            NIKKAJI: J258.527H
ATOM        35
            1   C1z C    33.4094  -17.0168
            2   C1z C    32.2455  -17.6911
            3   C1y C    34.5745  -17.6967
            4   O7a O    35.2692  -15.9227
            5   C5a C    33.3979  -15.6626
            6   C1y C    32.2455  -19.0336
            7   C1x C    31.0814  -17.0111
            8   C1a C    32.2396  -16.3195
            9   C1x C    34.5676  -19.0395
            10  C1a C    35.8931  -18.0539
            11  C7a C    36.6407  -15.9227
            12  C1b C    34.5851  -14.9768
            13  O5a O    32.2109  -14.9883
            14  C1y C    31.0758  -19.7079
            15  C1y C    29.9116  -17.6852
            16  C8y C    37.3207  -14.7357
            17  O6a O    37.3207  -17.1098
            18  X   Cl   34.5736  -13.6053
            19  C1z C    29.9060  -19.0336
            20  C1x C    31.0814  -21.0563
            21  O1a O    28.7362  -16.9995
            22  C8x C    38.6969  -14.7425
            23  O2x O    36.9040  -13.4470
            24  C1z C    28.7418  -19.7079
            25  X   Cl   29.9001  -20.3763
            26  C1x C    29.9116  -21.7363
            27  C8x C    39.1183  -13.4369
            28  C8x C    38.0098  -12.6305
            29  C2y C    28.7418  -21.0620
            30  C2x C    27.5721  -19.0336
            31  C1a C    28.7303  -18.3595
            32  C2x C    27.5721  -21.7363
            33  C2x C    26.4023  -19.7079
            34  C5x C    26.4023  -21.0620
            35  O5x O    25.2268  -21.7305
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 2
            22   16  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   29  32 2
            32   30  33 2
            33   32  34 1
            34   34  35 2
            35    6   9 1
            36   15  19 1
            37   26  29 1
            38   27  28 2
            39   33  34 1
///
ENTRY       D00691                      Drug
NAME        Dyphylline (USP);
            Diprophylline (JAN/INN);
            Lufyllin (TN)
FORMULA     C10H14N4O4
EXACT_MASS  254.1015
MOL_WEIGHT  254.2426
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      Same as: C07819
            Therapeutic category: 2115
            ATC code: R03DA01
            Product: D00691<JP>
            Product (mixture): D04259<JP> D04261<JP> D04296<JP> D04342<JP> D08695<JP>
EFFICACY    Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
            ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
INTERACTION  
DBLINKS     CAS: 479-18-5
            PubChem: 7847757
            ChEBI: 4728
            LigandBox: D00691
            NIKKAJI: J2.054K
ATOM        18
            1   C8y C    28.1400  -17.7100
            2   C8y C    28.1400  -19.1100
            3   N4y N    26.8100  -17.2900
            4   C8y C    29.3300  -17.0100
            5   N4y N    29.3300  -19.8100
            6   N5x N    26.8100  -19.6000
            7   C1b C    25.6200  -16.5900
            8   C8x C    25.9700  -18.4800
            9   N4y N    30.5900  -17.7100
            10  O5x O    29.3300  -15.6100
            11  C8y C    30.5900  -19.1100
            12  C1a C    29.3300  -21.2800
            13  C1c C    24.4300  -17.2900
            14  C1a C    31.7800  -17.0100
            15  O5x O    31.7800  -19.8100
            16  C1b C    23.1700  -16.5900
            17  O1a O    24.4300  -18.6900
            18  O1a O    21.9800  -17.2900
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18    6   8 2
            19    9  11 1
///
ENTRY       D00693                      Drug
NAME        Chlordiazepoxide hydrochloride (JAN/USP);
            Librium (TN)
FORMULA     C16H14ClN3O. HCl
EXACT_MASS  335.0592
MOL_WEIGHT  336.2158
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA02
            Chemical structure group: DG00908
            Product (DG00908): D00267<JP> D00693<US>
            Product (mixture): D10247<US>
EFFICACY    Sedative-hypnotic
  DISEASE   Alcoholism [DS:H01611]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 438-41-5
            PubChem: 7847758
            ChEBI: 3612
            LigandBox: D00693
            NIKKAJI: J221.151C
ATOM        22
            1   C2y C    27.1723  -15.8483
            2   C8y C    26.3292  -14.7374
            3   C8y C    26.6648  -13.3790
            4   N2x N    27.9273  -12.8002
            5   N2y N    28.5798  -15.8036 #+
            6   C2y C    29.1824  -13.4232
            7   C1x C    29.4693  -14.7936
            8   C8x C    25.6565  -12.4094
            9   C8x C    24.3129  -12.7980
            10  C8y C    23.9773  -14.1564
            11  C8x C    24.9856  -15.1257
            12  C1a C    31.5608  -12.9254
            13  N1b N    30.2278  -12.4877
            14  X   Cl   22.6109  -14.5513
            15  C8y C    26.5371  -17.0995
            16  C8x C    25.1338  -17.0995
            17  O3a O    29.1538  -17.1181 #-
            18  C8x C    24.4330  -18.3135
            19  C8x C    25.1338  -19.5273
            20  C8x C    26.5371  -19.5273
            21  C8x C    27.2379  -18.3135
            22  X   Cl   31.4300  -19.0400
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   12  13 1
            14    6  13 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18    5  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2
///
ENTRY       D00694                      Drug
NAME        Clorazepate dipotassium (JP18/USP);
            Tranxene (TN)
FORMULA     C16H10ClN2O3. KOH. K
EXACT_MASS  407.9681
MOL_WEIGHT  408.9191
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            ATC code: N05BA05
            Chemical structure group: DG01218
            Product (DG01218): D00694<JP/US>
EFFICACY    Antianxiety, Minor tranquilizer
  DISEASE   Anxiety disorders [DS:H01662]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 57109-90-7
            PubChem: 7847759
            ChEBI: 3762
            LigandBox: D00694
            NIKKAJI: J252.840A
ATOM        25
            1   C2y C    24.3534  -14.2894
            2   C8y C    23.5113  -13.1798
            3   C8y C    23.8465  -11.8230
            4   N1x N    25.1075  -11.2449
            5   N2x N    25.7592  -14.3146
            6   C5x C    26.3611  -11.8672
            7   C1y C    26.6476  -13.2359
            8   C8x C    22.8394  -10.8546
            9   C8x C    21.4974  -11.2427
            10  C8y C    21.1622  -12.5995
            11  C8x C    22.1693  -13.5676
            12  X   Cl   19.7974  -12.9939
            13  C8y C    23.7189  -15.5391
            14  C8x C    22.3173  -15.5391
            15  C8x C    21.6173  -16.7516
            16  C8x C    22.3173  -17.9640
            17  C8x C    23.7189  -17.9640
            18  C8x C    24.4189  -16.7516
            19  C6a C    27.8601  -13.9359
            20  O6a O    29.0725  -13.2359 #-
            21  O5x O    27.4703  -11.0095
            22  O6a O    27.8601  -15.3300
            23  Z   K    30.5200  -13.3000 #+
            24  Z   K    27.5100  -17.3600
            25  O1a O    28.9100  -17.3600
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    7  19 1
            22   19  20 1
            23    6  21 2
            24   19  22 2
            25   24  25 1
///
ENTRY       D00695                      Drug
NAME        Flurazepam hydrochloride (USP);
            Flurazepam dihydrochloride;
            Dalmane (TN)
FORMULA     C21H23ClFN3O. 2HCl
EXACT_MASS  459.1047
MOL_WEIGHT  460.8001
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CD01
            Chemical structure group: DG00919
            Product (DG00919): D00695<US> D01408<JP>
EFFICACY    Anticonvulsant, Muscle relaxant, Sedative-hypnotic
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 1172-18-5
            PubChem: 7847760
            ChEBI: 5129
            LigandBox: D00695
            NIKKAJI: J293.283K
ATOM        29
            1   X   Cl   36.4700  -16.9400
            2   C2y C    31.1500  -17.4300
            3   C8y C    30.3100  -16.3100
            4   C8y C    30.6600  -14.9100
            5   N1y N    31.9200  -14.3500
            6   N2x N    32.6200  -17.4300
            7   C5x C    33.1800  -14.9800
            8   C1x C    33.4600  -16.3800
            9   C8x C    29.6800  -13.9300
            10  C8x C    28.3500  -14.3500
            11  C8y C    28.0000  -15.6800
            12  C8x C    28.9800  -16.6600
            13  O5x O    34.1600  -14.0700
            14  X   Cl   26.6000  -16.1000
            15  C8y C    30.5200  -18.6900
            16  C8x C    29.1200  -18.6900
            17  C8x C    28.4200  -19.8800
            18  C8x C    29.1200  -21.0700
            19  C8x C    30.5200  -21.0700
            20  C8y C    31.2200  -19.8800
            21  X   F    32.6900  -19.8800
            22  C1b C    31.9200  -12.9500
            23  C1b C    33.1100  -12.3200
            24  N1c N    33.1100  -10.8500
            25  C1b C    34.3000  -10.1500
            26  C1b C    31.9200  -10.1500
            27  C1a C    30.7300  -10.8500
            28  C1a C    35.4900  -10.8500
            29  X   Cl   36.4700  -16.9400
BOND        29
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    7  13 2
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 2
            22   20  21 1
            23    5  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   26  27 1
            29   25  28 1
BRACKET     1    35.0000  -17.6400   35.0000  -16.2400
            1    37.2400  -16.2400   37.2400  -17.6400
            1  2
  ORIGINAL  1    1
  REPEAT    1   29
///
ENTRY       D00696                      Drug
NAME        Midazolam hydrochloride (USAN);
            Versed (TN)
FORMULA     C18H13ClFN3. HCl
EXACT_MASS  361.0549
MOL_WEIGHT  362.2283
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05CD08
            Chemical structure group: DG00920
            Product (DG00920): D00550<JP/US> D00696<US>
EFFICACY    Anesthetic (intravenous), Sedative-hypnotic
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 59467-96-8
            PubChem: 7847761
            ChEBI: 6932
            LigandBox: D00696
            NIKKAJI: J300.613A
ATOM        24
            1   X   Cl   37.0651  -16.6762
            2   C2y C    32.2059  -17.5222
            3   C8y C    31.3632  -16.4118
            4   C8y C    31.6986  -15.0540
            5   N4y N    32.9606  -14.4754
            6   N2x N    33.6128  -17.4775
            7   C8y C    34.2151  -15.0982
            8   C1x C    34.5018  -16.4679
            9   C8x C    30.6908  -14.0849
            10  C8x C    29.3478  -14.4732
            11  C8y C    29.0123  -15.8311
            12  C8x C    30.0202  -16.7999
            13  X   Cl   27.6465  -16.2258
            14  C8y C    31.5709  -18.7729
            15  C8x C    30.1683  -18.7729
            16  C8x C    29.4677  -19.9863
            17  C8x C    30.1683  -21.1996
            18  C8x C    31.5709  -21.1996
            19  C8y C    32.2715  -19.9863
            20  X   F    33.6834  -19.9864
            21  C8x C    35.1952  -14.0976
            22  N5x N    34.5463  -12.8563
            23  C8y C    33.1652  -13.0899
            24  C1a C    32.1836  -12.1282
BOND        26
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13   11  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21   19  20 1
            22    7  21 2
            23   21  22 1
            24   22  23 2
            25    5  23 1
            26   23  24 1
///
ENTRY       D00697                      Drug
NAME        Flumazenil (JAN/USP/INN);
            Romazicon (TN)
FORMULA     C15H14FN3O3
EXACT_MASS  303.1019
MOL_WEIGHT  303.2884
REMARK      Same as: C07825
            Therapeutic category: 2219
            ATC code: V03AB25
            Product: D00697<JP/US>
EFFICACY    Antidote (benzodiazepines), Respiratory stimulant
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 78755-81-4
            PubChem: 7847762
            ChEBI: 5103
            PDB-CCD: FYP
            LigandBox: D00697
            NIKKAJI: J23.594F
ATOM        22
            1   C5x C    10.4234  -11.5594
            2   C8y C     9.5813  -10.4498
            3   C8y C     9.9165   -9.0930
            4   N4y N    11.1775   -8.5149
            5   N1y N    11.8292  -11.5846
            6   C8y C    12.4311   -9.1372
            7   C1x C    12.7176  -10.5059
            8   C8x C     8.9094   -8.1246
            9   C8x C     7.5674   -8.5127
            10  C8y C     7.2322   -9.8695
            11  C8x C     8.2393  -10.8376
            12  X   F     5.8674  -10.2639
            13  O5x O     9.7889  -12.8091
            14  C1a C    12.4025  -12.8276
            15  C8y C    13.4103   -8.1372
            16  N5x N    12.7619   -6.8969
            17  C8x C    11.3820   -7.1303
            18  C7a C    14.8103   -8.1372
            19  O7a O    15.5101   -9.3492
            20  O6a O    15.5248   -6.8989
            21  C1b C    16.9396   -9.3485
            22  C1a C    17.6542  -10.5842
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 2
            15    5  14 1
            16    6  15 2
            17   15  16 1
            18   16  17 2
            19    4  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
///
ENTRY       D00698                      Drug
NAME        Aprobarbital (INN);
            Alurate (TN)
FORMULA     C10H14N2O3
EXACT_MASS  210.1004
MOL_WEIGHT  210.2298
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      Same as: C07826
            ATC code: N05CA05
EFFICACY    Sedative-hypnotic
COMMENT     Barubiturat
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 77-02-1
            PubChem: 7847763
            ChEBI: 2791
            LigandBox: D00698
            NIKKAJI: J38.379A
ATOM        15
            1   C1z C    21.9683  -18.0308
            2   C5x C    21.9683  -19.4312
            3   C5x C    20.7547  -17.3306
            4   C1b C    21.9626  -16.6363
            5   C1c C    23.3570  -18.0308
            6   N1x N    20.7547  -20.1373
            7   O5x O    23.1821  -20.1373
            8   N1x N    19.5352  -18.0308
            9   O5x O    20.7547  -15.9304
            10  C2b C    23.1761  -15.9361
            11  C1a C    24.0455  -16.8230
            12  C1a C    24.0572  -19.2445
            13  C5x C    19.5352  -19.4312
            14  C2a C    23.1761  -14.5417
            15  O5x O    18.3217  -20.1373
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 2
            14   13  15 2
            15    8  13 1
///
ENTRY       D00699                      Drug
NAME        Butabarbital sodium (USP);
            Secbutabarbital sodium (INN);
            Butabarb (TN);
            Butisol sodium (TN)
FORMULA     C10H15N2O3. Na
EXACT_MASS  234.098
MOL_WEIGHT  234.2275
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      Chemical structure group: DG01308
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 143-81-7
            PubChem: 7847764
            ChEBI: 3229
            LigandBox: D00699
            NIKKAJI: J9.745D
ATOM        16
            1   C1z C    19.2437  -11.5501
            2   C5x C    19.2437  -12.9660
            3   C5x C    18.0494  -10.8685
            4   C1c C    20.6363  -11.5443
            5   C1b C    19.2322  -10.1402
            6   N1x N    18.0494  -13.6652
            7   O5x O    20.4614  -13.6652
            8   N2x N    16.8258  -11.5501
            9   O5x O    18.0494   -9.4701
            10  C1b C    21.3238  -10.3325
            11  C1a C    21.3355  -12.7562
            12  C1a C    20.4440   -9.4294
            13  C2y C    16.8258  -12.9660
            14  C1a C    22.7163  -10.3325
            15  O1a O    15.6080  -13.6652 #-
            16  Z   Na   14.3728  -12.1153 #+
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 1
            15    8  13 2
///
ENTRY       D00700                      Drug
NAME        Mephobarbital (JAN/USP);
            Methylphenobarbital (INN);
            Mebaral (TN)
FORMULA     C13H14N2O3
EXACT_MASS  246.1004
MOL_WEIGHT  246.2619
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      Same as: C07829
            ATC code: N03AA01
EFFICACY    Anticonvulsant, Sedative-hypnotic
COMMENT     Barbiturates
            See Phenobarbital [DR:D00506]
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 115-38-8
            PubChem: 7847765
            ChEBI: 6758
            LigandBox: D00700
            NIKKAJI: J2.468F
ATOM        18
            1   C1z C    25.7125  -18.6779
            2   C8y C    26.9172  -17.9703
            3   C5x C    25.7125  -20.0815
            4   C5x C    24.4727  -17.9937
            5   C1b C    26.9114  -19.3739
            6   C8x C    28.1278  -18.6546
            7   C8x C    26.9697  -16.5666
            8   N1y N    24.4727  -20.7833
            9   O5x O    26.9055  -20.7833
            10  N1x N    23.2678  -18.6779
            11  O5x O    24.4727  -16.5783
            12  C1a C    28.3151  -19.3739
            13  C8x C    29.3327  -17.9469
            14  C8x C    28.1044  -15.8591
            15  C5x C    23.2678  -20.0815
            16  C1a C    24.5310  -22.1870
            17  C8x C    29.3210  -16.5492
            18  O5x O    22.0572  -20.7776
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1
            16   13  17 2
            17   15  18 2
            18   10  15 1
            19   14  17 1
///
ENTRY       D00701                      Drug
NAME        Phenobarbital sodium (JAN/USP/INN);
            Luminal sodium (TN)
FORMULA     C12H11N2O3. Na
EXACT_MASS  254.0667
MOL_WEIGHT  254.2171
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
             DG02891  CYP2B6 inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Therapeutic category: 1125 1139
            ATC code: N03AA02
            Chemical structure group: DG00845
            Product (DG00845): D00506<JP> D00701<JP>
EFFICACY    Antianxiety, Anticonvulsant, Sedative-hypnotic
  DISEASE   Anxiety-tension states [DS:H01662]
            Hyperthyroidism [DS:H01645]
            Insomnia [DS:H01609]
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]; CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559]
DBLINKS     CAS: 57-30-7
            PubChem: 7847766
            ChEBI: 8070
            LigandBox: D00701
            NIKKAJI: J246.884K
ATOM        18
            1   C1z C    25.6023  -19.5651
            2   C8y C    26.8072  -18.8573
            3   C5x C    25.6023  -20.9690
            4   C5x C    24.3621  -18.8807
            5   C1b C    26.8014  -20.2611
            6   C8x C    28.0180  -19.5417
            7   C8x C    26.7897  -17.4536
            8   N1x N    24.3621  -21.6709
            9   O5x O    26.7955  -21.6709
            10  N2x N    23.1573  -19.5651
            11  O5x O    24.3621  -17.4653
            12  C1a C    28.2053  -20.2611
            13  C8x C    29.2230  -18.8340
            14  C8x C    27.9946  -16.7457
            15  C2y C    23.1573  -20.9690
            16  C8x C    29.2113  -17.4359
            17  O1a O    21.9465  -21.6650 #-
            18  Z   Na   20.0103  -19.7054 #+
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 1
            17   10  15 2
            18   14  16 1
///
ENTRY       D00702                      Drug
NAME        Buspirone hydrochloride (USP);
            Buspar (TN)
FORMULA     C21H31N5O2. HCl
EXACT_MASS  421.2245
MOL_WEIGHT  421.9641
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      ATC code: N05BE01
            Chemical structure group: DG00913
            Product (DG00913): D00702<US>
EFFICACY    Antianxiety, Minor tranquilizer, Serotonin 5-HT1A receptor agonist
  DISEASE   Generalized anxiety disorder [DS:H01662]
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 33386-08-2
            PubChem: 7847767
            ChEBI: 3224
            LigandBox: D00702
            NIKKAJI: J240.216E
ATOM        29
            1   C1z C    30.6703  -12.8797
            2   C1x C    29.4326  -12.1783
            3   C1x C    30.6740  -14.2783
            4   C5x C    28.2471  -12.9204
            5   C5x C    29.4419  -15.0222
            6   N1y N    28.2509  -14.3190
            7   O5x O    27.0095  -12.2190
            8   O5x O    29.4440  -16.3742
            9   C1b C    27.0637  -15.0147
            10  C1b C    25.8261  -14.3132
            11  C1b C    24.6389  -15.0088
            12  C1b C    23.4014  -14.3074
            13  N1y N    22.2159  -15.0496
            14  C1x C    20.9783  -14.3482
            15  C1x C    22.2197  -16.4482
            16  C1x C    19.7911  -15.0437
            17  C1x C    20.9859  -17.1454
            18  N1y N    19.7949  -16.4424
            19  C8y C    18.5612  -17.1396
            20  N5x N    17.3702  -16.4366
            21  N5x N    18.5183  -18.5383
            22  C8x C    16.0664  -17.1338
            23  C8x C    17.3311  -19.2338
            24  C8x C    16.0935  -18.5308
            25  C1x C    32.0020  -13.3124
            26  C1x C    32.8245  -12.1795
            27  C1x C    32.0012  -11.0471
            28  C1x C    30.6698  -11.4802
            29  X   Cl   32.5491  -16.1055
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   17  18 1
            26   23  24 2
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31    1  28 1
///
ENTRY       D00703                      Drug
NAME        Ethinamate (JAN/INN);
            Valmid (TN)
FORMULA     C9H13NO2
EXACT_MASS  167.0946
MOL_WEIGHT  167.205
REMARK      Same as: C07832
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 126-52-3
            PubChem: 7847768
            ChEBI: 4884
            LigandBox: D00703
            NIKKAJI: J2.513E
ATOM        12
            1   C1z C    29.4818  -16.1230
            2   O7a O    30.6945  -16.8285
            3   C1x C    28.2808  -16.8285
            4   C1x C    29.4877  -14.7237
            5   C7a C    31.9071  -16.1230
            6   C1x C    27.0681  -16.1230
            7   C1x C    28.2808  -14.0241
            8   N1a N    33.1197  -16.8285
            9   O6a O    31.9014  -14.7237
            10  C1x C    27.0681  -14.7237
            11  C3b C    29.4818  -17.5230
            12  C3a C    29.4818  -18.9230
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  10 1
            11    1  11 1
            12   11  12 3
///
ENTRY       D00704                      Drug
NAME        Ethchlorvynol (JAN/USP/INN);
            Placidyl (TN)
FORMULA     C7H9ClO
EXACT_MASS  144.0342
MOL_WEIGHT  144.5988
REMARK      Same as: C07833
            ATC code: N05CM08
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 113-18-8
            PubChem: 7847769
            ChEBI: 4882
            LigandBox: D00704
            NIKKAJI: J5.130F
ATOM        9
            1   X   Cl    9.3324   -9.9400
            2   C2b C    10.5449  -10.6400
            3   C2b C    11.7573   -9.9400
            4   C1d C    12.9697  -10.6400
            5   C1b C    14.1822   -9.9400
            6   C1a C    15.3946  -10.6400
            7   C3b C    12.9697  -12.0399
            8   O1a O    12.9697   -8.9600
            9   C3a C    12.9697  -13.4399
BOND        8
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1
            7     4   8 1
            8     7   9 3
///
ENTRY       D00705                      Drug
NAME        Paraldehyde (USP);
            Paral (TN)
FORMULA     C6H12O3
EXACT_MASS  132.0786
MOL_WEIGHT  132.1577
REMARK      Same as: C07834
            ATC code: N05CC05
EFFICACY    Sedative-hypnotic
COMMENT     Aldehyde derivative
INTERACTION  
DBLINKS     CAS: 123-63-7
            PubChem: 7847770
            ChEBI: 27909
            LigandBox: D00705
            NIKKAJI: J5.543C
ATOM        9
            1   C1y C    25.0658  -20.7879
            2   O2x O    23.8492  -20.0919
            3   O2x O    26.2708  -20.0919
            4   C1a C    25.0542  -22.1860
            5   C1y C    23.8492  -18.6940
            6   C1y C    26.2708  -18.6940
            7   O2x O    25.0658  -17.9862
            8   C1a C    22.6326  -17.9862
            9   C1a C    27.4757  -17.9804
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 1
///
ENTRY       D00706                      Drug
NAME        Zolpidem tartrate (JP18/USP);
            Ambien (TN);
            Intermezzo (TN)
FORMULA     (C19H21N3O)2. C4H6O6
EXACT_MASS  764.3534
MOL_WEIGHT  764.8659
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1129
            ATC code: N05CF02
            Chemical structure group: DG00922
            Product (DG00922): D00706<JP/US>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     Imidazopyridines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 99294-93-6
            PubChem: 7847771
            ChEBI: 10126
            LigandBox: D00706
            NIKKAJI: J375.045K
ATOM        56
            1   C8y C    19.9502  -16.5666
            2   C8y C    20.7843  -15.4409
            3   N4y N    18.6204  -16.1292
            4   C1b C    19.9445  -17.9607
            5   C8y C    22.1841  -15.4469
            6   N5x N    19.9562  -14.2979
            7   C8y C    18.6263  -14.7236
            8   C8x C    17.4130  -16.8291
            9   C5a C    21.1576  -18.6547
            10  C8x C    22.8783  -16.6542
            11  C8x C    22.8900  -14.2336
            12  C8x C    17.4130  -14.0237
            13  C8y C    16.1942  -16.1234
            14  N1c N    21.1576  -20.0546
            15  O5a O    22.3709  -17.9490
            16  C8x C    24.2782  -16.6600
            17  C8x C    24.2898  -14.2395
            18  C8x C    16.1942  -14.7236
            19  C1a C    14.9809  -16.8291
            20  C1a C    22.3709  -20.7428
            21  C1a C    19.9445  -20.7487
            22  C8y C    24.9838  -15.4585
            23  C1a C    26.3837  -15.4643
            24  C1c C    32.6423  -17.7973
            25  C1c C    33.8437  -17.0974
            26  C6a C    31.4292  -17.1033
            27  O1a O    32.6423  -19.1972
            28  C6a C    35.0570  -17.7856
            29  O1a O    33.8437  -15.6918
            30  O6a O    30.2159  -17.8032
            31  O6a O    31.4233  -15.7035
            32  O6a O    36.2701  -17.0916
            33  O6a O    35.0511  -19.1914
            34  C8y C    19.9502  -16.5666
            35  C8y C    20.7843  -15.4409
            36  C8y C    22.1841  -15.4469
            37  C8x C    22.8783  -16.6542
            38  C8x C    24.2782  -16.6600
            39  C8y C    24.9838  -15.4585
            40  C1a C    26.3837  -15.4643
            41  C8x C    24.2898  -14.2395
            42  C8x C    22.8900  -14.2336
            43  N5x N    19.9562  -14.2979
            44  C8y C    18.6263  -14.7236
            45  N4y N    18.6204  -16.1292
            46  C8x C    17.4130  -16.8291
            47  C8y C    16.1942  -16.1234
            48  C1a C    14.9809  -16.8291
            49  C8x C    16.1942  -14.7236
            50  C8x C    17.4130  -14.0237
            51  C1b C    19.9445  -17.9607
            52  C5a C    21.1576  -18.6547
            53  N1c N    21.1576  -20.0546
            54  C1a C    22.3709  -20.7428
            55  C1a C    19.9445  -20.7487
            56  O5a O    22.3709  -17.9490
BOND        59
            1    24  25 1
            2    24  26 1
            3    24  27 1 #Up
            4    25  28 1
            5    25  29 1 #Up
            6    26  30 1
            7    26  31 2
            8    28  32 1
            9    28  33 2
            10    1   2 2
            11    1   3 1
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16    3   8 1
            17    4   9 1
            18    5  10 2
            19    5  11 1
            20    7  12 1
            21    8  13 2
            22    9  14 1
            23    9  15 2
            24   10  16 1
            25   11  17 2
            26   12  18 2
            27   13  19 1
            28   14  20 1
            29   14  21 1
            30   16  22 2
            31   22  23 1
            32    6   7 2
            33   13  18 1
            34   17  22 1
            35   34  35 2
            36   34  45 1
            37   34  51 1
            38   35  36 1
            39   35  43 1
            40   45  44 1
            41   45  46 1
            42   51  52 1
            43   36  37 2
            44   36  42 1
            45   44  50 1
            46   46  47 2
            47   52  53 1
            48   52  56 2
            49   37  38 1
            50   42  41 2
            51   50  49 2
            52   47  48 1
            53   53  54 1
            54   53  55 1
            55   38  39 2
            56   39  40 1
            57   43  44 2
            58   47  49 1
            59   41  39 1
BRACKET     1    13.0900  -21.8400   13.0900  -12.8100
            1    28.1400  -12.8100   28.1400  -21.8400
            1  2
  ORIGINAL  1    1   2   5  10  16  22  23  17  11   6   7   3   8  13  19  18
            1   12   4   9  14  20  21  15
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56
///
ENTRY       D00707                      Drug
NAME        Fomepizole (JAN/USAN/INN);
            Antizol (TN)
FORMULA     C4H6N2
EXACT_MASS  82.0531
MOL_WEIGHT  82.1038
CLASS       Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01525  CYP2A6 inhibitor
             DG01643  CYP2C9 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02884  CYP2E1 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C07837
            Therapeutic category: 3929
            ATC code: V03AB34
            Product: D00707<JP/US>
EFFICACY    Antidote (ethyleneglycol, methanol), Alcohol dehydrogenase inhibitor
TARGET      ADH [HSA:124 125 126] [KO:K13951]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP2E1 [HSA:1571], CYP1A2 [HSA:1544], CYP2A6 [HSA:1548], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
DBLINKS     CAS: 7554-65-6
            PubChem: 7847772
            ChEBI: 5141
            PDB-CCD: 4PZ
            LigandBox: D00707
            NIKKAJI: J35.396E
ATOM        6
            1   C8y C    21.8459  -16.2459
            2   C8x C    23.2400  -16.2459
            3   C8x C    21.4084  -14.9216
            4   C1a C    20.8425  -17.2317
            5   N5x N    23.6775  -14.9216
            6   N4x N    22.5459  -14.0931
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   6 1
///
ENTRY       D00708                      Drug
NAME        Ethotoin (JAN/USP/INN);
            Accenon (TN);
            Peganone (TN)
FORMULA     C11H12N2O2
EXACT_MASS  204.0899
MOL_WEIGHT  204.2252
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
REMARK      Same as: C07839
            Therapeutic category: 1132
            ATC code: N03AB01
            Product: D00708<JP/US>
EFFICACY    Antiepileptic
COMMENT     Hydantoin derivative
INTERACTION  
DBLINKS     CAS: 86-35-1
            PubChem: 7847773
            ChEBI: 4888
            LigandBox: D00708
            NIKKAJI: J3.894F
ATOM        15
            1   N1y N    11.4800  -24.9900
            2   C5x C    11.9000  -26.3200
            3   C1y C    13.3000  -26.3200
            4   N1x N    13.7200  -24.9900
            5   C5x C    12.6000  -24.1500
            6   O5x O    12.6000  -22.7500
            7   O5x O    11.0600  -27.4400
            8   C8y C    14.4900  -27.0200
            9   C8x C    14.4900  -28.4200
            10  C8x C    15.7500  -29.1200
            11  C8x C    16.9400  -28.4200
            12  C8x C    16.9400  -27.0200
            13  C8x C    15.7500  -26.3200
            14  C1b C    10.2900  -24.2900
            15  C1a C     9.1000  -24.9900
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   14   1 1
            16   14  15 1
///
ENTRY       D00709                      Drug
NAME        Levetiracetam (JAN/USP/INN);
            Keppra (TN);
            E keppra (TN)
FORMULA     C8H14N2O2
EXACT_MASS  170.1055
MOL_WEIGHT  170.209
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02038  Piracetam antiepileptic
REMARK      Same as: C07841
            Therapeutic category: 1139
            ATC code: N03AX14
            Product: D00709<JP/US>
EFFICACY    Antiepileptic
  DISEASE   Juvenile myoclonic epilepsy [DS:H00808]
COMMENT     Piracetam derivative
TARGET      SV2A [HSA:9900] [KO:K06258]
INTERACTION  
DBLINKS     CAS: 102767-28-2
            PubChem: 7847774
            ChEBI: 6437
            LigandBox: D00709
            NIKKAJI: J523.599E
ATOM        12
            1   N1y N    17.9529  -16.5972
            2   C1c C    19.1587  -15.8890
            3   C5x C    16.8171  -15.7718
            4   C1x C    17.5138  -17.9261
            5   C5a C    20.3647  -16.5855
            6   C1x C    15.6816  -16.5972
            7   O5x O    16.7996  -14.3728
            8   C1x C    16.1146  -17.9261
            9   N1a N    21.5766  -15.8832
            10  O5a O    20.3588  -17.9847
            11  C1b C    19.1536  -14.4902
            12  C1a C    20.3832  -13.7742
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    2  11 1 #Up
            12   11  12 1
///
ENTRY       D00710                      Drug
NAME        Valproate sodium (USAN);
            Sodium valproate (JP18);
            Depakene (TN);
            Selenica (TN)
FORMULA     C8H15O2. Na
EXACT_MASS  166.097
MOL_WEIGHT  166.1933
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
REMARK      Therapeutic category: 1139 1179
            ATC code: N03AG01
            Chemical structure group: DG00849
            Product (DG00849): D00399<US> D00304<US> D00710<JP/US>
EFFICACY    Anticonvulsant, Antimanic, Antimigraine, Antiepileptic
COMMENT     Fatty acid derivative
TARGET      ABAT [HSA:18] [KO:K13524]
            SSADH [HSA:7915] [KO:K00139]
            GAD [HSA:2571 2572] [KO:K01580]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 1069-66-5
            PubChem: 7847775
            ChEBI: 9925
            LigandBox: D00710
            NIKKAJI: J7.236B
ATOM        11
            1   C1c C    24.8619  -18.6957
            2   C1b C    24.8619  -17.3175
            3   C1b C    23.6530  -19.4139
            4   C6a C    26.0650  -19.4139
            5   C1b C    23.6472  -16.6109
            6   C1b C    22.4441  -18.6957
            7   O6a O    27.2738  -18.6957
            8   O6a O    26.0650  -20.8098 #-
            9   C1a C    22.4384  -17.3175
            10  C1a C    21.2412  -19.4139
            11  Z   Na   28.5001  -20.7280 #+
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
///
ENTRY       D00711                      Drug
NAME        Ketamine hydrochloride (JP18/USP);
            Ketalar (TN)
FORMULA     C13H16ClNO. HCl
EXACT_MASS  273.0687
MOL_WEIGHT  274.1862
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
             DG01498  NMDA receptor antagonist
REMARK      Same as: C07843
            Therapeutic category: 1119
            ATC code: N01AX03
            Chemical structure group: DG00796
            Product (DG00796): D00711<JP/US>
EFFICACY    Anesthetic (intravenous), NMDA receptor antagonist
COMMENT     Phencyclidine derivative
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 1867-66-9
            PubChem: 7847776
            ChEBI: 650657
            LigandBox: D00711
            NIKKAJI: J330.890A
ATOM        17
            1   C1z C    25.6660  -16.9811
            2   C8y C    24.4548  -17.6859
            3   C5x C    27.0636  -17.0395
            4   C1x C    24.9498  -15.7756
            5   N1b N    26.3588  -18.1925
            6   C8y C    23.2376  -16.9870
            7   C8x C    24.4548  -19.0836
            8   C1x C    27.7508  -15.7523
            9   O5x O    27.7741  -18.1809
            10  C1x C    25.6427  -14.5585
            11  C1a C    25.6660  -19.4038
            12  C8x C    22.0262  -17.6859
            13  X   Cl   23.2493  -15.5893
            14  C8x C    23.2434  -19.7882
            15  C1x C    27.0403  -14.5411
            16  C8x C    22.0262  -19.0836
            17  X   Cl   30.1792  -16.9112
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       D00712                      Drug
NAME        Methohexital sodium (USP);
            Brevital sodium (TN)
FORMULA     C14H17N2O3. Na
EXACT_MASS  284.1137
MOL_WEIGHT  284.2861
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02025  Barbiturate anesthetics
REMARK      ATC code: N01AF01 N05CA15
            Chemical structure group: DG00789
            Product (DG00789): D00712<US>
EFFICACY    Anesthetic (intravenous), Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 309-36-4
            PubChem: 7847777
            ChEBI: 6834
            LigandBox: D00712
            NIKKAJI: J93.454B
ATOM        20
            1   C1z C    25.4040  -19.0692
            2   C5x C    25.4040  -20.4699
            3   C5x C    24.1902  -18.3632
            4   C1c C    26.7930  -19.0692
            5   C1b C    25.3983  -17.6686
            6   N1y N    24.1902  -21.1702
            7   O5x O    26.6063  -21.1702
            8   N2x N    22.9705  -19.0692
            9   O5x O    24.2486  -16.9566
            10  C3b C    27.4876  -17.8554
            11  C1a C    27.7851  -20.0556
            12  C2b C    26.6063  -16.9683
            13  C2y C    22.9705  -20.4699
            14  C1a C    24.2486  -22.5708
            15  C3b C    28.8880  -17.8554
            16  C2a C    26.6063  -15.5676
            17  O1a O    21.7508  -21.1643 #-
            18  C1b C    29.5767  -16.6415
            19  C1a C    30.9716  -16.6415
            20  Z   Na   20.4436  -19.2094 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14   10  15 3
            15   12  16 2
            16   13  17 1
            17   15  18 1
            18   18  19 1
            19    8  13 2
///
ENTRY       D00713                      Drug
NAME        Thiamylal sodium (JP18);
            Surital (TN)
FORMULA     C12H17N2O2S. Na
EXACT_MASS  276.0908
MOL_WEIGHT  276.3303
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02025  Barbiturate anesthetics
REMARK      Therapeutic category: 1115
            Chemical structure group: DG01377
            Product (DG01377): D00713<JP>
EFFICACY    Anesthetic (intravenous)
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 337-47-3
            PubChem: 7847778
            ChEBI: 9537
            LigandBox: D00713
            NIKKAJI: J399.152K
ATOM        18
            1   C1z C    26.1276  -18.6319
            2   C5x C    26.1276  -20.0395
            3   C5x C    24.9186  -17.9370
            4   C1c C    27.5235  -18.6319
            5   C1b C    26.1218  -17.2361
            6   N1x N    24.9186  -20.7461
            7   O5x O    27.3308  -20.7461
            8   N2x N    23.6980  -18.6319
            9   O5x O    24.9012  -16.5295
            10  C1b C    28.2127  -17.4172
            11  C1a C    28.4987  -19.6306
            12  C2b C    27.3308  -16.5353
            13  C2y C    23.6980  -20.0395
            14  C1b C    29.6084  -17.4172
            15  C2a C    27.3308  -15.1395
            16  S1a S    22.4775  -20.7344 #-
            17  C1a C    30.3034  -16.2082
            18  Z   Na   20.0940  -20.8783 #+
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17    8  13 2
///
ENTRY       D00714                      Drug
NAME        Thiopental sodium (JP18/USP/INN);
            Pentothal (TN)
FORMULA     C11H17N2O2S. Na
EXACT_MASS  264.0908
MOL_WEIGHT  264.3196
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02025  Barbiturate anesthetics
REMARK      Therapeutic category: 1115
            ATC code: N01AF03 N05CA19
            Chemical structure group: DG00790
            Product (DG00790): D00714<JP>
EFFICACY    Anesthetic (intravenous), Anticonvulsant
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 71-73-8
            PubChem: 7847779
            ChEBI: 9561
            LigandBox: D00714
            NIKKAJI: J5.248E
ATOM        17
            1   C1z C    26.2911  -18.1358
            2   C5x C    25.0763  -17.4408
            3   C5x C    26.2911  -19.5434
            4   C1c C    27.6811  -18.1358
            5   C1b C    26.2851  -16.7400
            6   N1x N    23.8557  -18.1358
            7   O5x O    25.0646  -16.0333
            8   N2x N    25.0763  -20.2443
            9   O5x O    27.4941  -20.2443
            10  C1b C    28.3760  -16.9210
            11  C1a C    28.6680  -19.1229
            12  C1a C    27.4941  -16.0391
            13  C2y C    23.8557  -19.5434
            14  C1b C    29.7720  -16.9210
            15  S1a S    22.6350  -20.2383 #-
            16  C1a C    30.4612  -15.7120
            17  Z   Na   20.3971  -20.2427 #+
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16    8  13 2
///
ENTRY       D00715                      Drug
NAME        Methscopolamine bromide (USP);
            Hyoscine methobromide (INN);
            Pamine (TN)
FORMULA     C18H24NO4. Br
EXACT_MASS  397.0889
MOL_WEIGHT  398.2915
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Product: D00715<US>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
  DISEASE   Peptic ulcer [DS:H01634]
COMMENT     Toropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 155-41-9
            PubChem: 7847780
            ChEBI: 61276 6845
            LigandBox: D00715
            NIKKAJI: J237.607E
ATOM        24
            1   X   Br   39.7175  -18.0800 #-
            2   C1y C    27.7900  -17.2900
            3   C1y C    27.1600  -18.3400
            4   C1y C    28.7000  -16.9400
            5   O2x O    26.2500  -17.2900
            6   C1y C    28.4900  -17.8500
            7   N2y N    27.7200  -15.8900 #+
            8   C1x C    30.1700  -16.9400
            9   C1x C    30.1000  -17.8500
            10  C1a C    28.0700  -14.6300
            11  C1a C    26.4600  -15.1900
            12  C1y C    31.4300  -18.4100
            13  O7a O    32.4100  -19.1800
            14  C7a C    33.8100  -19.1800
            15  O6a O    34.4400  -20.3700
            16  C1c C    34.4400  -18.0600
            17  C8y C    35.7700  -18.0600
            18  C1b C    33.8100  -16.8700
            19  O1a O    34.4400  -15.6800
            20  C8x C    36.4700  -19.2500
            21  C8x C    37.8000  -19.2500
            22  C8x C    38.5000  -18.0600
            23  C8x C    37.8000  -16.8700
            24  C8x C    36.4700  -16.8700
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1
            10    8  12 1
            11   12  13 1 #Down
            12    3   5 1
            13    6   7 1
            14    9  12 1
            15   13  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 1 #Down
            19   16  18 1
            20   18  19 1
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   17  24 1
///
ENTRY       D00716                      Drug
NAME        Clidinium bromide (USP/INN);
            Quarzan (TN)
FORMULA     C22H26NO3. Br
EXACT_MASS  431.1096
MOL_WEIGHT  432.3507
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Product (mixture): D10247<US>
EFFICACY    Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 3485-62-9
            PubChem: 7847781
            ChEBI: 3744
            LigandBox: D00716
            NIKKAJI: J355.310H
ATOM        27
            1   X   Br   29.2971  -15.9198 #-
            2   C1d C    26.8587  -18.5281
            3   C8y C    28.0885  -19.2306
            4   C8y C    26.8571  -17.1168
            5   C7a C    25.6466  -19.2410
            6   C8x C    29.3085  -18.5199
            7   C8x C    28.0901  -20.6417
            8   C8x C    28.0800  -16.4111
            9   C8x C    25.6302  -16.4192
            10  O7a O    24.4318  -18.5296
            11  O6a O    25.6534  -20.6492
            12  C8x C    30.5304  -19.2202
            13  C8x C    29.3170  -21.3395
            14  C8x C    28.0704  -14.9976
            15  C8x C    25.6286  -15.0079
            16  C1y C    23.2226  -19.2475
            17  C8x C    30.5371  -20.6286
            18  C8x C    26.8486  -14.2972
            19  C1y C    21.9624  -18.5156
            20  C1x C    23.2139  -20.6984
            21  C1x C    20.7012  -19.2368
            22  C1x C    22.3748  -19.8356
            23  N2y N    21.9578  -21.4169 #+
            24  C1x C    20.7025  -20.6819
            25  C1x C    21.5304  -20.0249
            26  O1a O    28.0711  -17.8281
            27  C1a C    21.9578  -22.8169
BOND        29
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 2
            7     4   9 1
            8     5  10 1
            9     5  11 2
            10    6  12 2
            11    7  13 1
            12    8  14 1
            13    9  15 2
            14   10  16 1
            15   12  17 1
            16   14  18 2
            17   16  19 1
            18   16  20 1
            19   19  21 1
            20   19  22 1
            21   20  23 1
            22   21  24 1
            23   22  25 1
            24   13  17 2
            25   15  18 1
            26   23  24 1
            27   23  25 1
            28    2  26 1
            29   23  27 1
///
ENTRY       D00717                      Drug
NAME        Dicyclomine hydrochloride (JAN/USP);
            Dicycloverine hydrochloride;
            Bentyl (TN);
            Urispas (TN)
FORMULA     C19H35NO2. HCl
EXACT_MASS  345.2435
MOL_WEIGHT  345.9476
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA07
            Chemical structure group: DG00032
            Product (DG00032): D00717<US>
            Product (mixture): D04364<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
  DISEASE   Functional bowel/irritable bowel syndrome [DS:H01615]
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
INTERACTION  
DBLINKS     CAS: 67-92-5
            PubChem: 7847782
            ChEBI: 4515
            LigandBox: D00717
            NIKKAJI: J277.875K
ATOM        23
            1   X   Cl   19.4100  -24.2269
            2   C7a C    22.9995  -21.0687
            3   O7a O    21.8052  -20.2963
            4   O6a O    22.9995  -22.4294
            5   C1b C    20.6584  -21.0687
            6   C1b C    19.4937  -20.3973
            7   N1c N    18.3113  -21.0687
            8   C1b C    17.1407  -20.3973
            9   C1b C    18.3113  -22.4294
            10  C1a C    15.9761  -21.0687
            11  C1a C    17.1407  -23.0949
            12  C1z C    24.2547  -20.3859
            13  C1y C    25.4975  -21.1457
            14  C1x C    25.4621  -22.5461
            15  C1x C    26.6758  -23.2883
            16  C1x C    27.9254  -22.6083
            17  C1x C    27.9607  -21.2079
            18  C1x C    26.7470  -20.4657
            19  C1x C    25.5110  -19.7020
            20  C1x C    25.5466  -18.2798
            21  C1x C    24.3328  -17.5378
            22  C1x C    23.0767  -18.2217
            23  C1x C    23.0409  -19.6439
BOND        23
            1     2   3 1
            2     2   4 2
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10    2  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   13  18 1
            18   12  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   12  23 1
///
ENTRY       D00718                      Drug
NAME        Flavoxate hydrochloride (JP18/USP);
            Urispas (TN)
FORMULA     C24H25NO4. HCl
EXACT_MASS  427.155
MOL_WEIGHT  427.9205
REMARK      Therapeutic category: 2590
            ATC code: G04BD02
            Chemical structure group: DG00477
            Product (DG00477): D00718<JP/US>
EFFICACY    Antipollakisuria, Phosphodiesterase inhibitor
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 3717-88-2
            PubChem: 7847783
            ChEBI: 5089
            LigandBox: D00718
            NIKKAJI: J220.205K
ATOM        30
            1   C8y C    24.0202  -17.4177
            2   C8y C    24.0144  -18.8212
            3   C8y C    22.8088  -16.7128
            4   O2x O    25.2375  -16.7187
            5   C8y C    25.2258  -19.5202
            6   C8x C    22.8088  -19.5143
            7   C7a C    22.8146  -15.3150
            8   C8x C    21.5915  -17.4177
            9   C8y C    26.4490  -17.4293
            10  C8y C    26.4431  -18.8270
            11  O5x O    25.2201  -20.9180
            12  C8x C    21.5915  -18.8212
            13  O7a O    21.5973  -14.6161
            14  O6a O    24.0261  -14.6161
            15  C8y C    27.6604  -16.7304
            16  C1a C    27.6487  -19.5318
            17  C1b C    20.3859  -15.3092
            18  C8x C    28.8660  -17.4410
            19  C8x C    27.6604  -15.3325
            20  C1b C    19.1745  -14.6103
            21  C8x C    30.0833  -16.7420
            22  C8x C    28.8777  -14.6394
            23  N1y N    17.9630  -15.3092
            24  C8x C    30.0890  -15.3442
            25  C1x C    16.7516  -14.6103
            26  C1x C    17.9630  -16.7071
            27  C1x C    15.5401  -15.3033
            28  C1x C    16.7516  -17.4117
            29  C1x C    15.5343  -16.7012
            30  X   Cl   18.1611  -19.7647
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    8  12 2
            30    9  10 2
            31   22  24 1
            32   28  29 1
///
ENTRY       D00719                      Drug
NAME        Hyoscyamine sulfate (USP);
            Hyoscyamine sulfate dihydrate;
            Egacene (TN)
FORMULA     (C17H23NO3. H2O)2. H2SO4
EXACT_MASS  712.3241
MOL_WEIGHT  712.8479
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BA03
            Chemical structure group: DG00053
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
  DISEASE   Peptic ulcer [DS:H01634]
            Irritable bowel syndrome [DS:H01615]
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 6835-16-1
            PubChem: 7847784
            LigandBox: D00719
ATOM        49
            1   S4a S    37.4113  -13.8292
            2   O1d O    36.0485  -13.8935
            3   O1d O    38.7795  -13.8292
            4   O1d O    37.4054  -12.4667
            5   O1d O    37.4054  -15.1920
            6   O0  O    31.6463  -11.2177
            7   C1x C    23.0857  -14.9648
            8   C1x C    23.4059  -13.8213
            9   C1y C    24.2293  -14.6904
            10  C1y C    24.5495  -13.5469
            11  N1y N    23.3145  -12.2660
            12  C1x C    26.0589  -14.6904
            13  C1x C    25.7845  -13.5469
            14  C1y C    27.0653  -15.2393
            15  O7a O    28.1174  -16.1084
            16  C7a C    29.3067  -16.1084
            17  C1c C    29.9014  -15.0563
            18  O6a O    29.9014  -17.2062
            19  C8y C    31.0907  -15.0563
            20  C1b C    29.3067  -14.0500
            21  O1a O    29.9014  -12.9980
            22  C8x C    31.7800  -16.2506
            23  C8x C    33.1463  -16.2509
            24  C8x C    33.8297  -15.0677
            25  C8x C    33.1405  -13.8735
            26  C8x C    31.7742  -13.8732
            27  C1a C    22.5834  -11.1103
            28  O0  O    31.6463  -11.2177
            29  C1x C    23.0857  -14.9648
            30  C1x C    23.4059  -13.8213
            31  C1y C    24.5495  -13.5469
            32  C1x C    25.7845  -13.5469
            33  C1y C    27.0653  -15.2393
            34  C1x C    26.0589  -14.6904
            35  C1y C    24.2293  -14.6904
            36  N1y N    23.3145  -12.2660
            37  C1a C    22.5834  -11.1103
            38  O7a O    28.1174  -16.1084
            39  C7a C    29.3067  -16.1084
            40  C1c C    29.9014  -15.0563
            41  C8y C    31.0907  -15.0563
            42  C8x C    31.7800  -16.2506
            43  C8x C    33.1463  -16.2509
            44  C8x C    33.8297  -15.0677
            45  C8x C    33.1405  -13.8735
            46  C8x C    31.7742  -13.8732
            47  C1b C    29.3067  -14.0500
            48  O1a O    29.9014  -12.9980
            49  O6a O    29.9014  -17.2062
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     7   8 1
            6     7   9 1
            7     8  10 1
            8     9  11 1
            9     9  12 1
            10   10  13 1
            11   12  14 1
            12   14  15 1 #Down
            13   15  16 1
            14   16  17 1
            15   16  18 2
            16   17  19 1
            17   17  20 1 #Down
            18   20  21 1
            19   10  11 1
            20   13  14 1
            21   19  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   19  26 1
            27   11  27 1
            28   29  30 1
            29   29  35 1
            30   30  31 1
            31   35  36 1
            32   35  34 1
            33   31  32 1
            34   34  33 1
            35   33  38 1 #Down
            36   38  39 1
            37   39  40 1
            38   39  49 2
            39   40  41 1
            40   40  47 1 #Down
            41   47  48 1
            42   31  36 1
            43   32  33 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   36  37 1
BRACKET     1    20.8600  -18.0600   20.8600   -9.8000
            1    34.2300   -9.8000   34.2300  -18.0600
            1  2
  ORIGINAL  1    6   7   8  10  13  14  12   9  11  29  22  15  16  17  19  24
            1   25  26  27  28  20  21  18  23
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52  53
///
ENTRY       D00720                      Drug
NAME        Mepenzolate bromide (JP18/INN);
            Cantil (TN)
FORMULA     C21H26NO3. Br
EXACT_MASS  419.1096
MOL_WEIGHT  420.34
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 1231
            ATC code: A03AB12
            Chemical structure group: DG00040
            Product (DG00040): D00720<JP>
            Product (mixture): D04059<JP>
EFFICACY    Antispasmodic, Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 76-90-4
            PubChem: 7847785
            ChEBI: 6753
            LigandBox: D00720
            NIKKAJI: J243.957C
ATOM        26
            1   X   Br   20.3708  -17.3488 #-
            2   C1x C    22.4560  -15.3909
            3   C1x C    23.6669  -14.6918
            4   C1y C    24.8779  -15.3909
            5   O7a O    26.0887  -14.6918
            6   C7a C    27.2996  -15.3909
            7   C1d C    28.5106  -14.6918
            8   C8y C    29.7214  -15.3909
            9   C8x C    30.9323  -14.6918
            10  C8x C    29.7214  -16.7891
            11  C8x C    30.9323  -17.4882
            12  C8x C    32.1433  -16.7891
            13  C8x C    32.1433  -15.3909
            14  C8y C    28.5106  -13.2938
            15  C8x C    29.7422  -12.5824
            16  C8x C    29.7420  -11.1842
            17  C8x C    28.5309  -10.4853
            18  C8x C    27.2993  -11.1967
            19  C8x C    27.2995  -12.5949
            20  O6a O    27.2996  -16.7890
            21  C1x C    24.8779  -16.7889
            22  C1x C    22.4560  -16.7891
            23  N2y N    23.6669  -17.4882 #+
            24  C1a C    24.3660  -18.6991
            25  C1a C    22.9678  -18.6991
            26  O1a O    29.7214  -13.9927
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     8  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12    9  13 2
            13    7  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   14  19 1
            20    6  20 2
            21    4  21 1
            22    2  22 1
            23   22  23 1
            24   23  21 1
            25   23  24 1
            26   23  25 1
            27    7  26 1
///
ENTRY       D00721                      Drug
NAME        Methanthelinium bromide (INN);
            Methantheline bromide;
            Banthine (TN)
FORMULA     C21H26NO3. Br
EXACT_MASS  419.1096
MOL_WEIGHT  420.34
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AB07
            Chemical structure group: DG00036
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 53-46-3
            PubChem: 7847786
            ChEBI: 6818
            LigandBox: D00721
            NIKKAJI: J231.246H
ATOM        26
            1   X   Br   34.1650   -9.6382 #-
            2   C8x C    27.3700  -13.6500
            3   C8x C    27.3700  -15.0500
            4   C8x C    28.5824  -15.7500
            5   C8y C    29.7949  -15.0500
            6   C8y C    29.7949  -13.6500
            7   C8x C    28.5824  -12.9500
            8   O2x O    31.0073  -15.7500
            9   C8y C    32.2197  -15.0500
            10  C8y C    32.2197  -13.6500
            11  C1y C    31.0073  -12.9500
            12  C8x C    33.4322  -15.7500
            13  C8x C    34.6446  -15.0500
            14  C8x C    34.6446  -13.6500
            15  C8x C    33.4322  -12.9500
            16  C7a C    31.0073  -11.5500
            17  O7a O    32.2218  -10.8488
            18  O6a O    29.7969  -10.8512
            19  C1b C    33.4183  -11.5398
            20  C1b C    34.6051  -10.8546
            21  N1d N    35.7966  -11.5428 #+
            22  C1b C    36.9860  -10.8561
            23  C1a C    35.7966  -12.9497
            24  C1a C    38.1762  -11.5435
            25  C1b C    35.7966  -10.1428
            26  C1a C    36.9859   -9.4560
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   11  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   22  24 1
            26   21  25 1
            27   25  26 1
///
ENTRY       D00722                      Drug
NAME        Oxybutynin chloride (USP);
            Oxybutynin hydrochloride (JAN);
            Ditropan (TN);
            Gelnique (TN)
FORMULA     C22H31NO3. HCl
EXACT_MASS  393.2071
MOL_WEIGHT  393.9474
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 2590
            ATC code: G04BD04
            Chemical structure group: DG00478
            Product (DG00478): D00465<US> D00722<JP/US>
EFFICACY    Antipollakisuria, Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 1508-65-2
            PubChem: 7847787
            ChEBI: 7857
            LigandBox: D00722
            NIKKAJI: J244.850E
ATOM        27
            1   X   Cl   40.2271  -21.8179
            2   C3b C    28.3117  -21.2592
            3   C1b C    29.5266  -21.9607
            4   O7a O    30.7417  -21.2592
            5   C7a C    31.9567  -21.9607
            6   C1d C    33.1717  -21.2592
            7   C8y C    34.3868  -21.9607
            8   C8x C    35.6018  -21.2592
            9   C8x C    36.8167  -21.9607
            10  C8x C    34.3868  -23.3637
            11  C8x C    35.6018  -24.0652
            12  C8x C    36.8167  -23.3637
            13  C1y C    33.1717  -19.8562
            14  C1x C    34.3718  -19.1632
            15  C1x C    34.3717  -17.7602
            16  C1x C    33.1567  -17.0588
            17  C1x C    31.9565  -17.7518
            18  C1x C    31.9566  -19.1548
            19  O1a O    34.3868  -20.5577
            20  O6a O    31.9567  -23.3637
            21  C3b C    27.0967  -20.5577
            22  C1b C    25.8816  -19.8562
            23  N1c N    24.6479  -20.5687
            24  C1b C    23.4400  -19.8715
            25  C1b C    24.6482  -21.9606
            26  C1a C    22.2552  -20.5558
            27  C1a C    23.4450  -22.6556
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     7  10 2
            9    10  11 1
            10   11  12 2
            11    9  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19    6  19 1
            20    5  20 2
            21    2  21 3
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   24  26 1
            27   25  27 1
///
ENTRY       D00723                      Drug
NAME        Tridihexethyl chloride (BAN);
            Pathilon (TN)
FORMULA     C21H36NO. Cl
EXACT_MASS  353.2485
MOL_WEIGHT  353.9696
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AB08
            Chemical structure group: DG00037
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM2 [HSA:1129] [KO:K04130]
            CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 4310-35-4
            PubChem: 7847788
            ChEBI: 9703
            LigandBox: D00723
            NIKKAJI: J220.237I
ATOM        24
            1   X   Cl   14.6362   -9.4591 #-
            2   C1a C    10.9813   -8.1054
            3   C1b C    12.1927   -7.4059
            4   N1d N    13.4043   -8.1054 #+
            5   C1b C    14.6157   -7.4059
            6   C1b C    15.8272   -8.1054
            7   C1d C    17.0387   -7.4059
            8   C8y C    18.2502   -8.1054
            9   C8x C    19.4617   -7.4059
            10  C8x C    20.6732   -8.1054
            11  C8x C    18.2502   -9.5043
            12  C8x C    19.4617  -10.2037
            13  C8x C    20.6732   -9.5043
            14  C1y C    17.0387   -6.0073
            15  C1x C    18.2710   -5.2956
            16  C1x C    18.2708   -3.8967
            17  C1x C    17.0591   -3.1974
            18  C1x C    15.8269   -3.9092
            19  C1x C    15.8271   -5.3081
            20  O1a O    18.2502   -6.7065
            21  C1b C    13.4043   -9.5043
            22  C1a C    12.2117  -10.1930
            23  C1b C    13.4043   -6.7065
            24  C1a C    12.4151   -5.7173
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 2
            9     8  11 2
            10   11  12 1
            11   12  13 2
            12   13  10 1
            13    7  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20    7  20 1
            21    4  21 1
            22   21  22 1
            23    4  23 1
            24   23  24 1
///
ENTRY       D00724                      Drug
NAME        Rabeprazole sodium (JP18/USP);
            Aciphex (TN);
            Pariet (TN)
FORMULA     C18H20N3O3S. Na
EXACT_MASS  381.1123
MOL_WEIGHT  381.4245
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07865
            Therapeutic category: 2329
            ATC code: A02BC04
            Chemical structure group: DG00022
            Product (DG00022): D00724<JP/US>
            Product (mixture): D10519<JP> D10520<JP>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  DISEASE   Erosive or ulcerative GERD [DS:H01602]
            Duodenal ulcer [DS:H01634]
            Helicobacter pylori eradication [DS:H00320]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 117976-90-6
            PubChem: 7847789
            ChEBI: 8769
            LigandBox: D00724
            NIKKAJI: J561.822C
ATOM        26
            1   Z   Na   14.9181  -21.7880 #+
            2   C8x C    11.7600  -23.5900
            3   C8x C    11.7600  -24.9900
            4   C8x C    12.9724  -25.6900
            5   C8y C    14.1849  -24.9900
            6   C8y C    14.1849  -23.5900
            7   C8x C    12.9724  -22.8900
            8   N5x N    15.5164  -25.4226
            9   C8y C    16.3393  -24.2900
            10  N4x N    15.5164  -23.1574 #-
            11  S4a S    17.7100  -24.2900
            12  C1b C    18.4100  -25.5024
            13  O3c O    18.4100  -23.0776
            14  C8y C    19.8098  -25.5024
            15  C8y C    20.5003  -26.6980
            16  C8y C    21.9003  -26.6978
            17  C8x C    22.6001  -25.4853
            18  C8x C    21.9097  -24.2898
            19  N5x N    20.5097  -24.2899
            20  C1a C    19.8149  -27.8852
            21  O2a O    22.5910  -27.8932
            22  C1b C    24.0096  -27.8932
            23  C1b C    24.6956  -29.0806
            24  C1b C    26.1097  -29.0806
            25  O2a O    26.7968  -30.2700
            26  C1a C    28.2097  -30.2699
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   15  20 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
///
ENTRY       D00725                      Drug
NAME        Dolasetron mesylate (USP);
            Anzemet (TN)
FORMULA     C19H20N2O3. CH4SO3
EXACT_MASS  420.1355
MOL_WEIGHT  420.4794
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A04AA04
            Chemical structure group: DG00063
            Product (DG00063): D00725<US>
EFFICACY    Anti-emetic, Antimigraine, Serotonin 5-HT3 receptor antagonist
COMMENT     Prevention of nausea and vomiting associated with moderately emetogenic cancer chemotherapy
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 115956-13-3
            PubChem: 7847790
            ChEBI: 4683
            LigandBox: D00725
ATOM        29
            1   S4a S    24.8049  -14.6438
            2   C1a C    23.3948  -14.6321
            3   O1d O    26.2036  -14.6438
            4   O1d O    24.7932  -13.2394
            5   O1d O    24.7932  -16.0425
            6   O7a O    14.7328  -15.2219
            7   C1y C    13.7087  -14.6075
            8   C7a C    16.1665  -15.2219
            9   C8y C    16.8492  -14.0613
            10  O6a O    16.8492  -16.4508
            11  C8y C    18.2147  -13.9931
            12  C8y C    18.4877  -12.6277
            13  N4x N    17.3271  -11.9450
            14  C8x C    16.3030  -12.8325
            15  C8x C    19.1022  -14.8806
            16  C8x C    20.4676  -14.4709
            17  C8x C    20.7407  -13.1739
            18  C8x C    19.7166  -12.2180
            19  C1y C    11.5924  -13.9931
            20  N1y N    12.1385  -11.3988
            21  C1x C    10.7731  -14.6075
            22  C1x C    12.8212  -13.9931
            23  C1y C    12.1385  -12.7642
            24  C1x C    10.9097  -10.7161
            25  C1y C     9.7490  -12.7642
            26  C1x C    10.9097  -13.4469
            27  C1x C    13.2991  -13.4469
            28  C5x C     9.7490  -11.3988
            29  O5x O     8.5201  -10.7161
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     7   6 1
            6     6   8 1
            7     8   9 1
            8     8  10 2
            9     9  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13    9  14 2
            14   11  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   12  18 2
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   22   7 1
            26   23  26 1
            27   23  27 1
            28   24  28 1
            29   28  29 2
            30   25  26 1
            31   25  28 1
            32    7  27 1
///
ENTRY       D00726                      Drug
NAME        Metoclopramide (JP18/INN);
            Elieten (TN);
            Terperan (TN)
FORMULA     C14H22ClN3O2
EXACT_MASS  299.1401
MOL_WEIGHT  299.7964
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07868
            Therapeutic category: 2399
            ATC code: A03FA01
            Chemical structure group: DG00055
            Product (DG00055): D00726<JP> D02213<JP> D05008<US>
EFFICACY    Anti-emetic, Prokinetic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 364-62-5
            PubChem: 7847791
            ChEBI: 107736
            LigandBox: D00726
            NIKKAJI: J2.037K
ATOM        20
            1   C8y C    27.1658  -16.8047
            2   C8y C    27.1658  -15.4044
            3   C8x C    25.9755  -17.5049
            4   C5a C    28.4261  -17.5049
            5   C8x C    25.9755  -14.7043
            6   O2a O    28.4261  -14.7043
            7   C8y C    24.7854  -16.8047
            8   N1b N    29.6164  -16.8047
            9   O5a O    28.4261  -18.9052
            10  C8y C    24.7854  -15.4044
            11  C1a C    29.6164  -15.4044
            12  X   Cl   23.5951  -17.5049
            13  C1b C    30.8766  -17.5049
            14  N1a N    23.5951  -14.7043
            15  C1b C    32.0669  -16.8047
            16  N1c N    33.2572  -17.5049
            17  C1b C    34.5175  -16.8047
            18  C1b C    33.2572  -18.9052
            19  C1a C    35.7077  -17.5049
            20  C1a C    34.5175  -19.6053
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2
///
ENTRY       D00727                      Drug
NAME        Olsalazine sodium (USAN);
            Dipentum (TN)
FORMULA     C14H8N2O6. 2Na
EXACT_MASS  346.0178
MOL_WEIGHT  346.2027
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A07EC03
            Chemical structure group: DG00099
            Product (DG00099): D00727<US>
EFFICACY    Anti-inflammatory (gastrointestinal)
  DISEASE   Ulcerative colitis [DS:H01466]
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 6054-98-4
            PubChem: 7847792
            ChEBI: 63614
            LigandBox: D00727
            NIKKAJI: J35.059A
ATOM        24
            1   C8y C    27.1218  -17.4177
            2   C8x C    27.0869  -18.8210
            3   N2b N    25.9805  -16.7190
            4   C8x C    28.3503  -16.7539
            5   C8y C    28.2863  -19.5490
            6   N2b N    24.7051  -17.4177
            7   C8x C    29.5500  -17.4760
            8   C8y C    29.5150  -18.8736
            9   C6a C    28.2514  -20.9523
            10  C8y C    23.4881  -16.7249
            11  O1a O    30.7145  -19.6073
            12  O6a O    27.0227  -21.6162
            13  O6a O    29.4510  -21.6744 #-
            14  C8x C    23.4881  -15.3214
            15  C8x C    22.2827  -17.4177
            16  C8y C    22.2827  -14.6169
            17  C8x C    21.0657  -16.7249
            18  C8y C    21.0657  -15.3214
            19  C6a C    22.2827  -13.2193
            20  O1a O    19.8488  -14.6169
            21  O6a O    23.4940  -12.5263
            22  O6a O    21.0716  -12.5205 #-
            23  Z   Na   18.4337  -12.3517 #+
            24  Z   Na   31.7394  -21.7094 #+
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 1
            22    7   8 2
            23   17  18 2
///
ENTRY       D00728                      Drug
NAME        Bismuth subsalicylate (JAN/USP);
            Pepto-bismol (TN)
FORMULA     C7H5BiO4
EXACT_MASS  361.9992
MOL_WEIGHT  362.0926
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      Same as: C07870
EFFICACY    Antacid, Antidiarrheal, Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 14882-18-9
            PubChem: 7847793
            ChEBI: 261649
            NIKKAJI: J792.026A
ATOM        12
            1   C8y C    20.0087  -16.9924
            2   C8y C    21.2389  -17.6921
            3   C8y C    20.0029  -15.5990
            4   C8x C    18.8076  -17.6921
            5   O2x O    22.4342  -16.9983
            6   C8x C    21.2389  -19.0974
            7   O7x O    21.2215  -14.8993
            8   O6a O    18.7960  -14.9052
            9   C8x C    18.8076  -19.0974
            10  Z   Bi   22.4342  -15.5990
            11  C8x C    20.0087  -19.8086
            12  O1a O    23.6411  -14.8993
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12    7  10 1
            13    9  11 2
///
ENTRY       D00729                      Drug
NAME        Loperamide hydrochloride (JAN/USP);
            Imodium (TN)
FORMULA     C29H33ClN2O2. HCl
EXACT_MASS  512.1997
MOL_WEIGHT  513.4985
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2319
            ATC code: A07DA03
            Chemical structure group: DG00092
            Product (DG00092): D00729<JP/US>
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
            OPRK1 [HSA:4986] [KO:K04214]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 34552-83-5
            PubChem: 7847794
            ChEBI: 6533
            LigandBox: D00729
            NIKKAJI: J262.733G
ATOM        35
            1   X   Cl   36.9600  -15.4700
            2   C8x C    28.0700  -18.6900
            3   C8x C    28.0700  -20.0200
            4   C8x C    29.2600  -20.7200
            5   C8x C    30.4500  -20.0200
            6   C8y C    30.4500  -18.6900
            7   C8x C    29.2600  -18.0600
            8   C8x C    32.7600  -20.0200
            9   C8y C    32.7600  -18.6900
            10  C1d C    31.5700  -18.0600
            11  C8x C    33.9500  -20.7200
            12  C8x C    35.0700  -20.0200
            13  C8x C    35.0700  -18.6900
            14  C8x C    33.9500  -18.0600
            15  C5a C    28.3500  -16.3800
            16  N1c N    27.2300  -17.0800
            17  O5a O    28.3500  -15.0500
            18  C1b C    31.5700  -16.6600
            19  C1b C    32.8300  -15.9600
            20  N1y N    32.8300  -14.5600
            21  C1x C    34.0200  -13.8600
            22  C1x C    34.0200  -12.4600
            23  C1z C    32.8300  -11.7600
            24  C1x C    31.5700  -12.4600
            25  C1x C    31.5700  -13.8600
            26  C1a C    25.9938  -16.4229
            27  C1a C    27.2090  -18.4791
            28  C8y C    32.8472  -10.3601
            29  C8x C    34.0551   -9.6824
            30  C8x C    34.0722   -8.2825
            31  C8y C    32.8684   -7.5677
            32  C8x C    31.6606   -8.2454
            33  C8x C    31.6435   -9.6453
            34  O1a O    34.0424  -11.0600
            35  X   Cl   32.8855   -6.1601
BOND        37
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   15  17 2
            18   10  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   16  26 1
            28   16  27 1
            29   23  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   23  34 1
            37   31  35 1
///
ENTRY       D00730                      Drug
NAME        Butamben (USP);
            4-Aminobenzoic acid butyl;
            Butesin (TN)
FORMULA     C11H15NO2
EXACT_MASS  193.1103
MOL_WEIGHT  193.2423
REMARK      Same as: C07875
            Chemical structure group: DG02875
EFFICACY    Anesthetic (topical), Potassium channel blocker
TARGET      KCND [HSA:3750 3751 3752] [KO:K04891 K04892 K04893]
DBLINKS     CAS: 94-25-7
            PubChem: 7847795
            ChEBI: 3231
            LigandBox: D00730
            NIKKAJI: J4.698A
ATOM        14
            1   C8y C    16.7590  -11.5874
            2   C7a C    17.9472  -12.2863
            3   C8x C    16.7590  -10.1895
            4   C8x C    15.5708  -12.2863
            5   O7a O    19.2053  -11.5874
            6   O6a O    17.9472  -13.6842
            7   C8x C    15.5708   -9.4906
            8   C8x C    14.3127  -11.5874
            9   C1b C    20.3935  -12.2863
            10  C8y C    14.3127  -10.1895
            11  C1b C    21.5817  -11.5874
            12  N1a N    13.1245   -9.4906
            13  C1b C    22.8397  -12.2863
            14  C1a C    24.0279  -11.5874
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 1
///
ENTRY       D00731                      Drug
NAME        Magnesium hydroxide (JAN/USP);
            Magnesia, (Milk of) (USP);
            Milmag (TN);
            Mint-o-mag (TN)
FORMULA     MgH2O2
EXACT_MASS  57.9905
MOL_WEIGHT  58.3197
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01979  Magnesium containing preparation
REMARK      Same as: C07876
            Therapeutic category: 2344 2355
            ATC code: A02AA04 G04BX01
            Product: D00731<JP>
            Product (mixture): D04393<JP>
EFFICACY    Antacid, Laxative
INTERACTION  
DBLINKS     CAS: 1309-42-8
            PubChem: 7847796
            NIKKAJI: J43.883I
ATOM        3
            1   Z   Mg   25.4973  -19.0400
            2   O1a O    24.1414  -19.0400
            3   O1a O    27.2214  -19.0400
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D00732                      Drug
NAME        Chloroprocaine hydrochloride (USP);
            Clorotekal (TN);
            Nesacaine (TN)
FORMULA     C13H19ClN2O2. HCl
EXACT_MASS  306.0902
MOL_WEIGHT  307.2161
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      ATC code: N01BA04
            Chemical structure group: DG00800
            Product (DG00800): D00732<US>
EFFICACY    Anesthetic (local)
COMMENT     Ester-type
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 3858-89-7
            PubChem: 7847797
            ChEBI: 3637
            LigandBox: D00732
            NIKKAJI: J383.182E
ATOM        19
            1   C8y C    18.6136  -14.8634
            2   C8y C    18.6136  -13.4572
            3   C7a C    19.8213  -15.5576
            4   C8x C    17.3999  -15.5576
            5   C8x C    17.3999  -12.7511
            6   X   Cl   19.8213  -12.7511
            7   O7a O    21.0350  -14.8691
            8   O6a O    19.8155  -16.9639
            9   C8x C    16.1863  -14.8634
            10  C8y C    16.1863  -13.4572
            11  C1b C    22.2428  -15.5693
            12  N1a N    14.9669  -12.7628
            13  C1b C    23.4564  -14.8750
            14  N1c N    24.6701  -15.5752
            15  C1b C    25.8780  -14.8808
            16  C1b C    24.6701  -16.9697
            17  C1a C    27.0915  -15.5810
            18  C1a C    25.8780  -17.6815
            19  X   Cl   25.2536  -12.9728
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    9  10 2
///
ENTRY       D00733                      Drug
NAME        Dibucaine (USP);
            Cinchocaine (INN);
            Nupercaine (TN)
FORMULA     C20H29N3O2
EXACT_MASS  343.226
MOL_WEIGHT  343.4632
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Same as: C07879
            ATC code: C05AD04 D04AB02 N01BB06 S01HA06 S02DA04
            Chemical structure group: DG00297
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 85-79-0
            PubChem: 7847798
            ChEBI: 247956
            LigandBox: D00733
            NIKKAJI: J3.887C
ATOM        25
            1   C8x C     5.5300  -17.6400
            2   C8x C     5.5300  -19.0400
            3   C8x C     6.7424  -19.7400
            4   C8y C     7.9549  -19.0400
            5   C8y C     7.9549  -17.6400
            6   C8x C     6.7424  -16.9400
            7   N5x N     9.1673  -19.7400
            8   C8y C    10.3797  -19.0400
            9   C8x C    10.3797  -17.6400
            10  C8y C     9.1673  -16.9400
            11  O2a O    11.5773  -19.7315
            12  C5a C     9.1673  -15.5400
            13  N1b N    10.3818  -14.8388
            14  C1b C    11.5783  -15.5298
            15  C1b C    12.7651  -14.8446
            16  N1c N    13.9566  -15.5328
            17  O5a O     7.9569  -14.8412
            18  C1b C    15.1460  -14.8461
            19  C1b C    13.9566  -16.9397
            20  C1a C    15.1490  -17.6284
            21  C1a C    16.3362  -15.5335
            22  C1b C    12.7656  -19.0455
            23  C1b C    13.9564  -19.7331
            24  C1b C    15.1460  -19.0463
            25  C1a C    16.3361  -19.7335
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  17 2
            19   16  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
///
ENTRY       D00734                      Drug
NAME        Ursodiol (USP);
            Ursodeoxycholic acid (JP18/INN);
            Actigall (TN);
            Urso (TN)
FORMULA     C24H40O4
EXACT_MASS  392.2927
MOL_WEIGHT  392.572
CLASS       Gastrointestinal agent
             DG01956  Bile acid preparation
REMARK      Same as: C07880
            Therapeutic category: 2362
            ATC code: A05AA02
            Product: D00734<JP/US>
EFFICACY    Anticholelithogenic, Choleretic
  DISEASE   Primary biliary cirrhosis [DS:H01467]
COMMENT     Bile acid
TARGET      NR1H4 (FXR) [HSA:9971] [KO:K08537]
INTERACTION  
DBLINKS     CAS: 128-13-2
            PubChem: 7847799
            ChEBI: 9907
            LigandBox: D00734
            NIKKAJI: J2.520H
ATOM        28
            1   C1x C     7.0700  -14.9100
            2   C1y C     7.0700  -16.3100
            3   C1x C     8.2824  -17.0100
            4   C1y C     9.4949  -16.3100
            5   C1z C     9.4949  -14.9100
            6   C1x C     8.2824  -14.2100
            7   C1x C    10.7073  -17.0100
            8   C1y C    11.9197  -16.3100
            9   C1y C    11.9197  -14.9100
            10  C1y C    10.7073  -14.2100
            11  C1y C    13.1322  -14.2100
            12  C1z C    13.1322  -12.8100
            13  C1x C    11.9197  -12.1100
            14  C1x C    10.7073  -12.8100
            15  C1x C    15.5570  -14.2100
            16  C1x C    15.5570  -12.8100
            17  C1y C    14.3446  -12.1100
            18  C1a C     9.4949  -13.5100
            19  O1a O    13.1173  -17.0015
            20  C1a C    13.1322  -11.4100
            21  C1c C    14.3446  -10.7100
            22  O1a O     5.8576  -17.0100
            23  C1a C    13.1362  -10.0123
            24  C1b C    15.5611  -10.0077
            25  C1b C    16.7586  -10.6992
            26  C6a C    17.9449  -10.0143
            27  O6a O    19.1367  -10.7026
            28  O6a O    17.9451   -8.6102
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22    8  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25    2  22 1 #Down
            26   21  23 1 #Down
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
///
ENTRY       D00735                      Drug
NAME        Dyclonine hydrochloride (USP);
            Dyclone (TN);
            Dyclopro (TN)
FORMULA     C18H27NO2. HCl
EXACT_MASS  325.1809
MOL_WEIGHT  325.8734
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      ATC code: N01BX02 R02AD04
            Chemical structure group: DG00809
            Product (DG00809): D00735<US>
EFFICACY    Anesthetic (topical)
INTERACTION  
DBLINKS     CAS: 536-43-6
            PubChem: 7847800
            ChEBI: 4725
            LigandBox: D00735
            NIKKAJI: J545.521I
ATOM        22
            1   C8y C    22.3771  -16.2002
            2   C8x C    22.3771  -17.6042
            3   C8x C    21.1653  -15.5010
            4   C5a C    23.5832  -15.5010
            5   C8x C    21.1653  -18.3034
            6   C8x C    19.9476  -16.2002
            7   C1b C    24.7833  -16.1942
            8   O5a O    23.5715  -14.0969
            9   C8y C    19.9476  -17.6042
            10  C1b C    25.9953  -15.4893
            11  O2a O    18.7356  -18.3034
            12  N1y N    27.2071  -16.1885
            13  C1b C    17.5296  -17.6042
            14  C1x C    27.2013  -17.5926
            15  C1x C    28.4248  -15.4893
            16  C1b C    16.3178  -18.3034
            17  C1x C    28.4131  -18.2918
            18  C1x C    29.6368  -16.2002
            19  C1b C    15.1117  -17.6042
            20  C1x C    29.6308  -17.6042
            21  C1a C    13.8999  -18.3034
            22  X   Cl   23.4841  -20.0456
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    6   9 2
            22   18  20 1
///
ENTRY       D00736                      Drug
NAME        Trientine hydrochloride (JP18/USP);
            Trientine dihydrochloride;
            Syprine (TN)
FORMULA     C6H18N4. 2HCl
EXACT_MASS  218.1065
MOL_WEIGHT  219.1558
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      Therapeutic category: 3929
            ATC code: A16AX12
            Chemical structure group: DG03071
            Product (DG03071): D00736<JP/US>
EFFICACY    Chelating agent
  DISEASE   Wilson's disease [DS:H00210]
INTERACTION  
DBLINKS     CAS: 38260-01-4
            PubChem: 7847801
            ChEBI: 9706
            LigandBox: D00736
            NIKKAJI: J299.245K
ATOM        12
            1   C1b C    23.2476  -17.4875
            2   C1b C    24.4810  -18.1599
            3   N1b N    22.0374  -18.1948
            4   N1b N    25.6854  -17.4524
            5   C1b C    20.8096  -17.5343
            6   C1b C    26.9190  -18.1189
            7   C1b C    19.6054  -18.2416
            8   C1b C    28.1291  -17.4056
            9   N1a N    18.3776  -17.5811
            10  N1a N    29.3627  -18.0780
            11  X   Cl   29.1455  -20.7452
            12  X   Cl   29.1455  -20.7452
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
BRACKET     1    27.3700  -21.5600   27.3700  -19.7400
            1    30.0300  -19.7400   30.0300  -21.5600
            1  2
  ORIGINAL  1   11
  REPEAT    1   12
///
ENTRY       D00737                      Drug
NAME        Etidocaine hydrochloride;
            Duranest (TN)
FORMULA     C17H28N2O. HCl
EXACT_MASS  312.1968
MOL_WEIGHT  312.878
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      ATC code: N01BB07
            Chemical structure group: DG00804
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
INTERACTION  
DBLINKS     CAS: 36637-19-1
            PubChem: 7847802
            ChEBI: 4905
            LigandBox: D00737
            NIKKAJI: J399.899A
ATOM        21
            1   C8y C    28.2027  -15.3185
            2   N1b N    29.4372  -16.0323
            3   C8y C    26.9742  -16.0381
            4   C8y C    28.2027  -13.8969
            5   C5a C    30.6658  -15.3126
            6   C8x C    25.7455  -15.3185
            7   C1a C    26.9800  -17.4539
            8   C8x C    26.9742  -13.1889
            9   C1a C    29.4255  -13.1889
            10  C1c C    31.8945  -16.0323
            11  O5a O    30.6542  -14.2362
            12  C8x C    25.7455  -13.8969
            13  N1c N    33.1290  -15.3126
            14  C1b C    31.8885  -17.4248
            15  C1b C    34.3635  -16.0323
            16  C1b C    33.1290  -13.8969
            17  C1a C    33.0939  -18.1209
            18  C1b C    35.5803  -15.3126
            19  C1a C    34.3635  -13.1831
            20  C1a C    36.7972  -15.9972
            21  X   Cl   37.8700  -18.1300
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20    8  12 1
///
ENTRY       D00738                      Drug
NAME        Mepivacaine hydrochloride (JP18/USP);
            Carbocaine (TN);
            Polocaine (TN);
            Scandonest plain (TN)
FORMULA     C15H22N2O. HCl
EXACT_MASS  282.1499
MOL_WEIGHT  282.8089
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Therapeutic category: 1214 2710
            ATC code: N01BB03
            Chemical structure group: DG00802
            Product (DG00802): D00738<JP/US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 1722-62-9
            PubChem: 7847803
            ChEBI: 6760
            LigandBox: D00738
            NIKKAJI: J414.793F
ATOM        19
            1   C8y C    25.1484  -18.8245
            2   N1b N    26.3434  -19.5181
            3   C8y C    23.9361  -19.5181
            4   C8y C    25.1484  -17.4196
            5   C5a C    27.5559  -18.8245
            6   C8x C    22.7179  -18.8245
            7   C1a C    23.9244  -20.9228
            8   C8x C    23.9361  -16.7202
            9   C1a C    26.1277  -16.4230
            10  C1y C    28.7682  -19.5181
            11  O5a O    27.5500  -17.4196
            12  C8x C    22.7179  -17.4196
            13  N1y N    28.7625  -20.9228
            14  C1x C    29.9807  -18.8303
            15  C1x C    29.9631  -21.6339
            16  C1a C    27.5442  -21.6223
            17  C1x C    31.1930  -19.5355
            18  C1x C    31.2514  -20.9344
            19  X   Cl   33.1100  -18.7600
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18    8  12 2
            19   17  18 1
///
ENTRY       D00739                      Drug
NAME        Pramoxine hydrochloride (USP);
            Pramocaine hydrochloride;
            Tronothane (TN)
FORMULA     C17H27NO3. HCl
EXACT_MASS  329.1758
MOL_WEIGHT  329.8621
REMARK      ATC code: C05AD07 D04AB07
            Chemical structure group: DG00300
            Product (mixture): D11657<US>
EFFICACY    Analgesic (topical), Anesthetic (topical)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 637-58-1
            PubChem: 7847804
            ChEBI: 8358
            LigandBox: D00739
            NIKKAJI: J327.481K
ATOM        22
            1   C8y C    23.0818  -19.3550
            2   C8x C    23.0818  -20.7559
            3   C8x C    21.8676  -18.6546
            4   O2a O    24.2901  -18.6546
            5   C8x C    21.8676  -21.4621
            6   C8x C    20.6595  -19.3550
            7   C1b C    25.5041  -19.3491
            8   C8y C    20.6595  -20.7559
            9   C1b C    26.7183  -18.6487
            10  O2a O    19.4453  -21.4621
            11  C1b C    27.9266  -19.3374
            12  C1b C    18.2313  -20.7617
            13  N1y N    29.1406  -18.6429
            14  C1b C    17.0171  -21.4681
            15  C1x C    30.3489  -19.3374
            16  C1x C    29.1406  -17.2420
            17  C1b C    15.8031  -20.7734
            18  C1x C    31.5629  -18.6429
            19  C1x C    30.3489  -16.5358
            20  C1a C    14.5889  -21.4738
            21  O2x O    31.5629  -17.2420
            22  X   Cl   29.9869  -22.5373
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   8 2
            22   19  21 1
///
ENTRY       D00740                      Drug
NAME        Procaine hydrochloride (JP18/USP);
            Novocain (TN)
FORMULA     C13H20N2O2. HCl
EXACT_MASS  272.1292
MOL_WEIGHT  272.771
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C07894
            Therapeutic category: 1211
            ATC code: C05AD05 N01BA02 S01HA05
            Chemical structure group: DG00298
            Product (DG00298): D00740<JP>
EFFICACY    Anesthetic (local)
COMMENT     Ester-type
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 51-05-8
            PubChem: 7847805
            ChEBI: 8431
            LigandBox: D00740
            NIKKAJI: J99.319K
ATOM        18
            1   C8y C    19.4210  -17.9429
            2   C7a C    20.6303  -18.6322
            3   C8x C    19.4210  -16.5350
            4   C8x C    18.2117  -18.6380
            5   O7a O    21.8454  -17.9369
            6   O6a O    20.6244  -20.0401
            7   C8x C    18.2117  -15.8340
            8   C8x C    16.9967  -17.9429
            9   C1b C    23.0606  -18.6263
            10  C8y C    16.9967  -16.5350
            11  C1b C    24.2757  -17.9254
            12  N1a N    15.7757  -15.8397
            13  N1c N    25.4909  -18.6205
            14  C1b C    26.6942  -17.9195
            15  C1b C    25.4909  -20.0167
            16  C1a C    27.9093  -18.6146
            17  C1a C    26.6942  -20.7237
            18  X   Cl   30.4040  -20.5309
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 2
///
ENTRY       D00741                      Drug
NAME        Tetracaine hydrochloride (JP18/USP);
            Protocaine hydrochloride (TN)
FORMULA     C15H24N2O2. HCl
EXACT_MASS  300.1605
MOL_WEIGHT  300.8242
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Therapeutic category: 1211
            ATC code: C05AD02 D04AB06 N01BA03 S01HA03
            Chemical structure group: DG00296
            Product (DG00296): D00741<JP/US>
            Product (mixture): D04816<JP>
EFFICACY    Anesthetic (local)
COMMENT     Ester-type
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 136-47-0
            PubChem: 7847806
            ChEBI: 9469
            LigandBox: D00741
            NIKKAJI: J139.065A
ATOM        20
            1   C8y C    25.5966  -17.9141
            2   C7a C    26.8041  -18.6141
            3   C8x C    25.5966  -16.5083
            4   C8x C    24.3891  -18.6141
            5   O7a O    28.0117  -17.9200
            6   O6a O    26.7925  -20.0199
            7   C8x C    24.3891  -15.8140
            8   C8x C    23.1699  -17.9141
            9   C1b C    29.2249  -18.6258
            10  C8y C    23.1699  -16.5083
            11  C1b C    30.4384  -17.9257
            12  N1b N    21.9566  -15.8140
            13  N1c N    31.6517  -18.6315
            14  C1b C    20.7491  -16.5083
            15  C1a C    32.8649  -17.9257
            16  C1a C    31.6457  -20.0315
            17  C1b C    19.5356  -15.8140
            18  C1b C    18.3224  -16.5083
            19  C1a C    17.1090  -15.8140
            20  X   Cl   31.6373  -15.9623
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19    8  10 2
///
ENTRY       D00742                      Drug
NAME        Etanercept (USAN/INN);
            Etanercept (genetical recombination) (JAN);
            Etanercept (genetical recombination) [Etanercept biosimilar 1] (JAN);
            Etanercept (genetical recombination) [Etanercept biosimilar 2] (JAN);
            Enbrel (TN)
SEQUENCE    LPAQVAFTPY APEPGSTCRL REYYDQTAQM CCSKCSPGQH AKVFCTKTSD TVCDSCEDST
            YTQLWNWVPE CLSCGSRCSS DQVETQACTR EQNRICTCRP GWYCALSKQE GCRLCAPLRK
            CRPGFGVARP GTETSDVVCK PCAPGTFSNT TSSTDICRPH QICNVVAIPG NASMDAVCTS
            TSPTRSMAPG AVHLPQPVST RSQHTQPTPE PSTAPSTSFL LPMGPSPPAE GSTGDEPKSC
            DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSREEMTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
  TYPE      Peptide
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      Same as: C07897
            Therapeutic category: 3999
            ATC code: L04AB01
            Product: D00742<JP/US>
EFFICACY    Antirheumatic, TNF receptor antagonist
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Polyarticular juvenile idiopathic arthritis [DS:H01672]
            Psoriatic arthritis [DS:H01507]
            Ankylosing spondylitis [DS:H01674]
            Plaque psoriasis [DS:H01656]
COMMENT     recombinant fusion protein
            To decrease signs and symptoms of rheumatoid arthritis
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
            LTA (TNFB, TNFSF1) [HSA:4049] [KO:K05468]
INTERACTION  
DBLINKS     CAS: 185243-69-0
            PubChem: 7847807
            ChEBI: 4875
            NIKKAJI: J2.104.917D
///
ENTRY       D00743                      Drug
NAME        Naphazoline hydrochloride (JP18/USP);
            Albalon (TN);
            Vasocon (TN)
FORMULA     C14H14N2. HCl
EXACT_MASS  246.0924
MOL_WEIGHT  246.7353
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Same as: C07898
            ATC code: R01AA08 R01AB02 S01GA01
            Chemical structure group: DG01032
            Product (DG01032): D01021<JP>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 550-99-2
            PubChem: 7847808
            ChEBI: 7470
            LigandBox: D00743
            NIKKAJI: J262.810D
ATOM        17
            1   X   Cl   36.6100  -17.9200
            2   C8y C    30.0300  -18.4100
            3   C8y C    31.2200  -17.7100
            4   C8y C    30.0300  -19.8100
            5   C8x C    28.8400  -17.7100
            6   C1b C    31.2200  -16.3100
            7   C8x C    32.5500  -18.4100
            8   C8x C    31.2200  -20.5100
            9   C8x C    28.8400  -20.5100
            10  C8x C    27.5800  -18.4100
            11  C2y C    32.4800  -15.6100
            12  C8x C    32.5500  -19.8100
            13  C8x C    27.5800  -19.8100
            14  N1x N    33.8100  -16.1000
            15  N2x N    32.4800  -14.2800
            16  C1x C    34.6500  -14.9100
            17  C1x C    33.8100  -13.7900
BOND        18
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    9  13 2
            12   11  14 1
            13   11  15 2
            14   14  16 1
            15   15  17 1
            16    8  12 2
            17   10  13 1
            18   16  17 1
///
ENTRY       D00744                      Drug
NAME        Pemoline (JAN/USAN/INN);
            Cylert (TN)
FORMULA     C9H8N2O2
EXACT_MASS  176.0586
MOL_WEIGHT  176.172
CLASS       Neuropsychiatric agent
             DG01971  Agents for narcolepsy
REMARK      Same as: C07899
            Therapeutic category: 1179
            ATC code: N06BA05
            Product: D00744<JP>
EFFICACY    Antidepressant, Sedative-hypnotic, Stimulant (central)
INTERACTION  
DBLINKS     CAS: 2152-34-3
            PubChem: 7847809
            ChEBI: 7953
            LigandBox: D00744
            NIKKAJI: J4.432F
ATOM        13
            1   C1y C    32.2508  -17.0387
            2   O2x O    33.3849  -16.2129
            3   C5x C    32.6870  -18.3707
            4   C2y C    34.5250  -17.0387
            5   N2x N    34.0829  -18.3707
            6   O5x O    31.8669  -19.5048
            7   N1a N    35.8568  -16.6026
            8   C8y C    30.9280  -16.6111
            9   C8x C    30.9280  -15.2111
            10  C8x C    29.7156  -14.5111
            11  C8x C    28.5031  -15.2111
            12  C8x C    28.5031  -16.6111
            13  C8x C    29.7156  -17.3111
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   5 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
///
ENTRY       D00745                      Drug
NAME        Interferon alfa-2a (USAN/INN);
            Interferon alfa-2a (genetical recombination) (JAN);
            Roferon A (TN)
FORMULA     C860H1353N227O255S9
EXACT_MASS  19228.7369
MOL_WEIGHT  19240.8977
SEQUENCE    CDLPQTHSLG SRRTLMLLAQ MRKISLFSCL KDRHDFGFPQ EEFGNQFQKA ETIPVLHEMI
            QQIFNLFSTK DSSAAWDETL LDKFYTELYQ QLNDLEACVI QGVGVTETPL MKEDSILAVR
            KYFQRITLYL KEKKYSPCAW EVVRAEIMRS FSLSTNLQES LRSKE
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB04
            Chemical structure group: DG01750
            Product (DG01750): D02745<US> D03305<JP> D04553<US>
EFFICACY    Antineoplastic, Biological response modifier
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 76543-88-9
            PubChem: 7847810
            ChEBI: 5937
///
ENTRY       D00746                      Drug
NAME        Interferon beta-1b (USAN/INN);
            Interferon beta-1b (genetical recombination) (JAN);
            Betaseron (TN);
            Extavia (TN)
FORMULA     C903H1399N245O252S5
EXACT_MASS  19867.2792
MOL_WEIGHT  19879.5855
SEQUENCE    SYNLLGFLQR SSNFQSQKLL WQLNGRLEYC LKDRMNFDIP EEIKQLQQFQ KEDAALTIYE
            MLQNIFAIFR QDSSSTGWNE TIVENLLANV YHQINHLKTV LEEKLEKEDF TRGKLMSSLH
            LKRYYGRILH YLKAKEYSHC AWTIVRVEIL RNFYFINRLT GYLRN
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Therapeutic category: 6399
            ATC code: L03AB08
            Chemical structure group: DG01751
            Product (DG01751): D00746<JP/US> D03304<JP> D04554<JP/US>
EFFICACY    Immunomodulator, Biological response modifier
  DISEASE   Multiple sclerosis [DS:H01490]
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 145155-23-3
            PubChem: 7847811
            ChEBI: 5938
///
ENTRY       D00747                      Drug
NAME        Interferon gamma-1b (USAN/INN);
            Actimmune (TN)
FORMULA     C734H1166N204O216S5
EXACT_MASS  16454.513
MOL_WEIGHT  16464.674
SEQUENCE    MQDPYVKEAE NLKKYFNAGH SDVADNGTLF LGILKNWKEE SDRKIMQSQI VSFYFKLFKN
            FKDDQSIQKS VETIKEDMNV KFFNSNKKKR DDFEKLTNYS VTDLNVQRKA IHELIQVMAE
            LSPAAKTGKR KRSQMLFRGR
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB03
            Chemical structure group: DG00737
            Product (DG00737): D00747<US> D03357<JP>
EFFICACY    Antineoplastic, Immunomodulator, Biological response modifier
  DISEASE   Chronic granulomatous disease [DS:H00098]
            Malignant osteopetrosis [DS:H00436]
TARGET      IFNGR1 (CD119) [HSA:3459] [KO:K05132]
            IFNGR2 [HSA:3460] [KO:K05133]
INTERACTION  
DBLINKS     CAS: 98059-61-1
            PubChem: 7847812
            ChEBI: 5939
///
ENTRY       D00748                      Drug
NAME        Aldesleukin (USAN/INN);
            Interleukin-2;
            Proleukin (TN)
FORMULA     C690H1115N177O203S6
EXACT_MASS  15321.0691
MOL_WEIGHT  15330.6902
SEQUENCE    Pro Thr Ser Ser Ser Thr Lys Lys Thr Gln Leu Gln Leu Glu His Leu
            Leu Leu Asp Leu Gln Met Ile Leu Asn Gly Ile Asn Asn Tyr Lys Asn
            Pro Lys Leu Thr Arg Met Leu Thr Phe Lys Phe Tyr Met Pro Lys Lys
            Ala Thr Glu Leu Lys His Leu Gln Cys Leu Glu Glu Glu Leu Lys Pro
            Leu Glu Glu Val Leu Asn Leu Ala Gln Ser Lys Asn Phe His Leu Arg
            Pro Arg Asp Leu Ile Ser Asn Ile Asn Val Ile Val Leu Glu Leu Lys
            Gly Ser Glu Thr Thr Phe Met Cys Glu Tyr Ala Asp Glu Thr Ala Thr
            Ile Val Glu Phe Leu Asn Arg Trp Ile Thr Phe Ser Gln Ser Ile Ile
            Ser Thr Leu Thr
  TYPE      Peptide
REMARK      Same as: C07903
            ATC code: L03AC01
            Product: D00748<US>
EFFICACY    Antineoplastic, Immunostimulant, Biological response modifier
  DISEASE   Renal cell carcinoma [DS:H00021]
            Melanoma [DS:H00038]
COMMENT     human recombinant interleukin-2 product
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
            IL2RB (CD122) [HSA:3560] [KO:K05069]
            IL2RG (CD132) [HSA:3561] [KO:K05070]
DBLINKS     CAS: 110942-02-4
            PubChem: 7847813
///
ENTRY       D00749                      Drug
NAME        Leflunomide (JAN/USP/INN);
            Arava (TN)
FORMULA     C12H9F3N2O2
EXACT_MASS  270.0616
MOL_WEIGHT  270.2073
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Same as: C07905
            Therapeutic category: 3999
            ATC code: L04AA13
            Product: D00749<JP/US>
EFFICACY    Antirheumatic, Dihydroorotate dehydrogenase inhibitor
  DISEASE   Active rheumatoid arthritis [DS:H00630]
COMMENT     Antineoplastic (blocks PDGF receptor function, inhibiting the growth and survival of human tumor cells when administered intravenously), Used in the treatment of rheumatoid arthritis when administered orally
TARGET      DHODH [HSA:1723] [KO:K00254]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 75706-12-6
            PubChem: 7847814
            ChEBI: 6402
            LigandBox: D00749
            NIKKAJI: J227.599F
ATOM        19
            1   C8y C    22.4985  -19.9460
            2   C5a C    23.7261  -19.2621
            3   C8y C    22.4985  -21.3488
            4   C8x C    21.1659  -19.5077
            5   N1b N    24.9360  -19.9577
            6   O5a O    23.7261  -17.8652
            7   O2x O    21.1601  -21.7813
            8   C1a C    23.6268  -22.1788
            9   N5x N    20.3360  -20.6415
            10  C8y C    26.1460  -19.2621
            11  C8x C    26.1460  -17.8592
            12  C8x C    27.3617  -19.9577
            13  C8x C    27.3617  -17.1637
            14  C8x C    28.5657  -19.2621
            15  C8y C    28.5657  -17.8592
            16  C1d C    29.7756  -17.1580
            17  X   F    30.9798  -16.4506
            18  X   F    29.0684  -15.9421
            19  X   F    30.4653  -18.3677
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19    7   9 1
            20   14  15 1
///
ENTRY       D00750                      Drug
NAME        Levamisole hydrochloride (USP);
            Ergamisol (TN)
FORMULA     C11H12N2S. HCl
EXACT_MASS  240.0488
MOL_WEIGHT  240.7523
REMARK      Same as: C07906
            ATC code: P02CE01
            Chemical structure group: DG01026
EFFICACY    Anthelmintic
COMMENT     Imidazothiazole derivative
            Biological response modifier
DBLINKS     CAS: 16595-80-5
            PubChem: 7847815
            ChEBI: 6433
            LigandBox: D00750
            NIKKAJI: J262.953D
ATOM        15
            1   X   Cl   37.0231  -17.0441
            2   N1y N    32.6200  -17.7100
            3   C2y C    32.6200  -16.3100
            4   N2x N    31.2885  -15.8774
            5   C1y C    30.4656  -17.0100
            6   C1x C    31.2885  -18.1426
            7   C1x C    33.9515  -18.1426
            8   C1x C    34.7744  -17.0100
            9   S2x S    33.9515  -15.8774
            10  C8y C    29.0500  -17.0100
            11  C8x C    28.3500  -15.7976
            12  C8x C    26.9500  -15.7976
            13  C8x C    26.2500  -17.0100
            14  C8x C    26.9500  -18.2224
            15  C8x C    28.3500  -18.2224
BOND        16
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     3   9 1
            10    5  10 1 #Down
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
///
ENTRY       D00751                      Drug
NAME        Methylprednisolone sodium succinate (JAN/USP);
            A-methapred (TN);
            Solu-medrol (TN)
FORMULA     C26H33O8. Na
EXACT_MASS  496.2073
MOL_WEIGHT  496.5252
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2456
            ATC code: D07AA01 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
EFFICACY    Anti-inflammatory, Immunosuppressant, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
            Allergic rhinitis [DS:H01360]
            Dermatitis herpetiformis [DS:H01362]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Congenital adrenal hyperplasia [DS:H00216]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Congenital (erythroid) hypoplastic anemia; Diamond-Blackfan anemia [DS:H00237]
            Idiopathic thrombocytopenic purpura [DS:H01240]
            Pure red cell aplasia [DS:H01586]
            Multiple sclerosis [DS:H01490]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile idiopathic arthritis [DS:H01672]
            Dermatomyositis [DS:H01604]
            Temporal arteritis [DS:H01698]
            Polymyositis [DS:H01604]
            Systemic lupus erythematosus [DS:H00080]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 2375-03-3
            PubChem: 7847816
            ChEBI: 6890
            LigandBox: D00751
            NIKKAJI: J7.880H
ATOM        35
            1   C2x C    26.6700  -18.6900
            2   C5x C    26.6700  -20.0900
            3   C2x C    27.8600  -20.7900
            4   C2y C    29.1200  -20.0900
            5   C1z C    29.1200  -18.6900
            6   C2x C    27.8600  -17.9900
            7   C1y C    30.3100  -20.7900
            8   C1x C    31.5000  -20.0900
            9   C1y C    31.5000  -18.6900
            10  C1y C    30.3100  -17.9900
            11  C1y C    32.7600  -17.9900
            12  C1z C    32.7600  -16.5900
            13  C1x C    31.5000  -15.8900
            14  C1y C    30.3100  -16.5900
            15  C1x C    35.1400  -17.9900
            16  C1x C    35.1400  -16.5900
            17  C1z C    33.9500  -15.8900
            18  O5x O    25.4800  -20.7900
            19  C1a C    29.1200  -17.2900
            20  O1a O    29.1200  -15.8900
            21  C1a C    32.7600  -15.1900
            22  C5a C    33.9500  -14.2100
            23  C1a C    30.3100  -22.1900
            24  O1a O    35.1400  -15.1900
            25  C1b C    35.1400  -13.5100
            26  O5a O    32.7600  -13.5100
            27  O7a O    36.3300  -14.2100
            28  C7a C    37.5200  -13.5100
            29  C1b C    38.7100  -14.2100
            30  O6a O    37.5200  -12.1100
            31  C1b C    39.9281  -13.5199
            32  C6a C    41.1095  -14.2150
            33  O6a O    42.3149  -13.5320 #-
            34  O6a O    41.0981  -15.6100
            35  Z   Na   43.7500  -13.5100 #+
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
///
ENTRY       D00752                      Drug
NAME        Mycophenolate mofetil (JAN/USP);
            Cellcept (TN)
FORMULA     C23H31NO7
EXACT_MASS  433.2101
MOL_WEIGHT  433.4947
REMARK      Same as: C07908
            Therapeutic category: 3999
            ATC code: L04AA06
            Chemical structure group: DG00739
            Product (DG00739): D00752<JP/US> D05095<US>
EFFICACY    Immunosuppressant, Inosine monophosphate dehydrogenase inhibitor
  DISEASE   Prophylaxis of organ rejection [DS:H00083]
COMMENT     Active form of prodrug: Mycophenolic acid [DR:D05096]
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
INTERACTION  
DBLINKS     CAS: 128794-94-5
            PubChem: 7847817
            ChEBI: 8764
            LigandBox: D00752
            NIKKAJI: J378.713C
ATOM        31
            1   C8y C    32.4696  -17.7102
            2   C8y C    32.4638  -16.2982
            3   C8y C    31.2561  -18.4045
            4   C1x C    33.8058  -18.1420
            5   C8y C    31.2561  -15.5981
            6   C7x C    33.7999  -15.8664
            7   C8y C    30.0424  -17.7102
            8   C1a C    31.2561  -19.8107
            9   O7x O    34.6284  -17.0042
            10  C8y C    30.0424  -16.2982
            11  O1a O    31.2561  -14.1978
            12  O6a O    34.2376  -14.5304
            13  O2a O    28.8289  -18.4045
            14  C1b C    28.8289  -15.5981
            15  C1a C    28.8289  -19.8107
            16  C2b C    27.6154  -16.2925
            17  C2c C    26.4017  -15.5923
            18  C1b C    25.1939  -16.2866
            19  C1a C    26.4076  -14.1920
            20  C1b C    23.9804  -15.5864
            21  C7a C    22.7668  -16.2749
            22  O7a O    21.5532  -15.5807
            23  O6a O    22.7610  -17.6810
            24  C1b C    20.3455  -16.2691
            25  C1b C    19.1377  -15.5747
            26  N1y N    17.9242  -16.2632
            27  C1x C    16.7164  -15.5631
            28  C1x C    17.9183  -17.6578
            29  C1x C    15.5087  -16.2575
            30  C1x C    16.7048  -18.3579
            31  O2x O    15.5728  -17.6519
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31    6   9 1
            32    7  10 1
            33   30  31 1
///
ENTRY       D00753                      Drug
NAME        Sirolimus (JAN/USAN/INN);
            Rapamune (TN);
            Rapamycin (TN)
FORMULA     C51H79NO13
EXACT_MASS  913.5551
MOL_WEIGHT  914.1719
SEQUENCE    0 Ska  1 Mtk  2 Man  3 Mtd  4 Mtk  5 Man  6 Mte  7 Mtd  8 Mad
            9 Mad  10 Mtk  11 Mak  12 Mae  13 Mtn  14 Man  15 Pip
  TYPE      PK
SOURCE      Streptomyces hygroscopicus [TAX:1912]
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C07909
            Therapeutic category: 4291
            ATC code: L04AA10 S01XA23
            Product: D00753<JP/US>
EFFICACY    Antineoplastic, Immunosuppressant, mTOR inhibitor
  DISEASE   Organ rejection in renal transplantation [DS:H00083]
            Lymphangioleiomyomatosis [DS:H00896]
TARGET      MTOR [HSA:2475] [KO:K07203]
METABOLISM  Enzyme: CYP3A4 [HSA:1576] 
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 53123-88-9
            PubChem: 7847818
            ChEBI: 9168
            PDB-CCD: RAP
            LigandBox: D00753
            NIKKAJI: J137.896A
ATOM        65
            1   N1y N    29.3831  -21.8402
            2   C1y C    30.5814  -21.1478
            3   C5a C    29.3715  -23.2362
            4   C1x C    28.1732  -21.1478
            5   C7a C    31.7856  -21.8459
            6   C1x C    30.5814  -19.7517
            7   C5a C    28.1556  -23.9343
            8   O5a O    30.5697  -23.9518
            9   C1x C    28.1732  -19.7517
            10  O7a O    32.9957  -21.1595
            11  O6a O    31.7915  -22.9628
            12  C1x C    29.3831  -19.0420
            13  C1z C    28.1440  -25.3304
            14  O5a O    26.9399  -23.2304
            15  C1c C    34.2056  -21.8518
            16  O2x O    29.3541  -26.0284
            17  C1y C    26.7188  -26.0227
            18  O1a O    28.1383  -26.7325
            19  C1c C    35.4157  -21.1654
            20  C1b C    34.2056  -23.2478
            21  C1y C    29.3425  -27.4363
            22  C1x C    26.7770  -27.4130
            23  C1a C    25.4973  -25.3187
            24  C1b C    36.6255  -21.8633
            25  C1a C    35.4098  -19.7633
            26  C5a C    35.4157  -23.9401
            27  C1b C    30.5350  -28.1401
            28  C1x C    28.1207  -28.1285
            29  C1y C    37.8298  -21.1595
            30  C1c C    35.4157  -25.3304
            31  O5a O    36.6255  -23.2304
            32  C1c C    30.5291  -29.5305
            33  C1x C    39.0396  -21.8518
            34  C1x C    37.8181  -19.7576
            35  C2b C    36.6255  -26.0227
            36  C1a C    34.1998  -26.0227
            37  C2c C    31.7333  -30.2343
            38  O2a O    29.3133  -30.2170
            39  C1y C    40.2497  -21.1537
            40  C1x C    39.0280  -19.0536
            41  C2c C    36.6255  -27.4130
            42  C2b C    31.7216  -31.6248
            43  C1a C    32.9375  -29.5305
            44  C1a C    29.3075  -31.6189
            45  C1y C    40.2438  -19.7517
            46  O2a O    41.4539  -21.8459
            47  C1c C    37.8298  -28.1110
            48  C1a C    35.4098  -28.1110
            49  C2b C    32.9258  -32.3343
            50  O1a O    41.4539  -19.0420
            51  C1a C    42.6638  -21.1421
            52  C1c C    37.8298  -29.5013
            53  O1a O    39.0339  -27.4013
            54  C2b C    32.9200  -33.7247
            55  C5a C    39.0339  -30.1878
            56  O2a O    36.6139  -30.1878
            57  C2b C    34.1183  -34.4286
            58  C1c C    39.0339  -31.5839
            59  O5a O    40.2438  -29.4897
            60  C1a C    36.6082  -31.5899
            61  C2b C    35.3282  -33.7247
            62  C1b C    37.8298  -32.2819
            63  C1a C    40.2438  -32.2819
            64  C1c C    36.7303  -33.7247
            65  C1a C    37.0850  -35.0743
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 1 #Up
            53   49  54 2
            54   52  55 1
            55   52  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 1 #Down
            63   61  64 1
            64   64  65 1 #Down
            65    9  12 1
            66   22  28 1
            67   40  45 1
            68   62  64 1
///
ENTRY       D00754                      Drug
NAME        Thalidomide (JAN/USP/INN);
            Thalomid (TN);
            Thaled (TN)
FORMULA     C13H10N2O4
EXACT_MASS  258.0641
MOL_WEIGHT  258.2295
REMARK      Same as: C07910
            Therapeutic category: 1290 4291 6239
            ATC code: L04AX02
            Product: D00754<JP/US>
EFFICACY    Antibiotic, Antineoplastic
  DISEASE   Multiple myeloma [DS:H00010]
            Erythema nodosum leprosum [DS:H01473]
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 50-35-1
            PubChem: 7847819
            ChEBI: 9513
            LigandBox: D00754
            NIKKAJI: J4.101G
ATOM        19
            1   N1y N    24.4297  -17.9205
            2   C1y C    25.8285  -17.9088
            3   C5x C    23.6163  -19.0616
            4   C5x C    23.6046  -16.7910
            5   C5x C    26.5422  -16.6857
            6   C1x C    26.5482  -19.1142
            7   C8y C    22.2821  -18.6228
            8   O5x O    24.0552  -20.3841
            9   C8y C    22.2763  -17.2300
            10  O5x O    24.0260  -15.4627
            11  N1x N    27.9293  -16.6506
            12  O5x O    25.8168  -15.4684
            13  C1x C    27.9761  -19.0791
            14  C8x C    21.0825  -19.3248
            15  C8x C    21.0590  -16.5452
            16  C5x C    28.6490  -17.8560
            17  C8x C    19.8653  -18.6402
            18  C8x C    19.8594  -17.2475
            19  O5x O    30.0477  -17.8326
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 2
            19    7   9 2
            20   13  16 1
            21   17  18 1
///
ENTRY       D00755                      Drug
NAME        Phenyramidol hydrochloride (USAN);
            Fenyramidol hydrochloride
FORMULA     C13H14N2O. HCl
EXACT_MASS  250.0873
MOL_WEIGHT  250.724
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX30
            Chemical structure group: DG00777
EFFICACY    Analgesic, Skeletal muscle relaxant
INTERACTION  
DBLINKS     CAS: 326-43-2
            PubChem: 7847820
            LigandBox: D00755
ATOM        17
            1   C8x C    14.7685  -17.3578
            2   C8x C    14.7685  -18.7576
            3   C8x C    15.9807  -19.4575
            4   C8x C    17.1930  -18.7576
            5   C8y C    17.1930  -17.3578
            6   C8x C    15.9807  -16.6580
            7   C1c C    18.4065  -16.6572
            8   C1b C    19.6200  -17.3578
            9   O1a O    18.4065  -15.2582
            10  N1b N    20.8329  -16.6576
            11  C8y C    22.0462  -17.3580
            12  C8x C    22.0462  -18.7576
            13  C8x C    23.2584  -19.4575
            14  C8x C    24.4707  -18.7576
            15  C8x C    24.4707  -17.3580
            16  N5x N    23.2584  -16.6582
            17  X   Cl   27.7396  -18.1044
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
///
ENTRY       D00756                      Drug
NAME        Tetrahydrozoline nitrate (JAN);
            Narbel (TN)
FORMULA     C13H16N2. HNO3
EXACT_MASS  263.127
MOL_WEIGHT  263.2924
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: R01AA06 R01AB03 S01GA02
            Chemical structure group: DG01030
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     PubChem: 7847821
            ChEBI: 145570
            LigandBox: D00756
ATOM        19
            1   C8x C    12.8100  -18.6900
            2   C8x C    12.8100  -17.2900
            3   C8x C    14.0000  -16.5900
            4   C8y C    15.2600  -17.2900
            5   C8y C    15.2600  -18.6900
            6   C8x C    14.0000  -19.3900
            7   C1y C    16.4500  -16.5900
            8   C1x C    17.6400  -17.2900
            9   C1x C    17.6400  -18.6900
            10  C1x C    16.4500  -19.3900
            11  C2y C    16.4500  -15.1900
            12  N2x N    15.3300  -14.3500
            13  C1x C    15.7500  -13.0200
            14  C1x C    17.1500  -13.0200
            15  N1x N    17.5700  -14.3500
            16  O3a O    21.4200  -16.8000
            17  N2b N    21.4200  -18.2000 #+
            18  O1b O    20.1600  -18.9000
            19  O3a O    22.6100  -18.9000 #-
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   16  17 2
            19   17  18 1
            20   17  19 1
///
ENTRY       D00757                      Drug
NAME        Xylometazoline hydrochloride (USP);
            Neo-Synephrine II (TN)
FORMULA     C16H24N2. HCl
EXACT_MASS  280.1706
MOL_WEIGHT  280.8361
REMARK      ATC code: R01AA07 R01AB06 S01GA03
            Chemical structure group: DG01031
EFFICACY    Vasoconstrictor, alpha-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 1218-35-5
            PubChem: 7847822
            LigandBox: D00757
            NIKKAJI: J349.691K
ATOM        19
            1   X   Cl   23.2400  -24.5000
            2   C8y C    17.0100  -19.5300
            3   C8x C    17.0100  -20.9300
            4   C8y C    18.2224  -21.6300
            5   C8x C    19.4349  -20.9300
            6   C8y C    19.4349  -19.5300
            7   C8y C    18.2224  -18.8300
            8   C1b C    18.2224  -17.4302
            9   C2y C    19.4180  -16.7398
            10  N1x N    20.7216  -17.1621
            11  C1x C    21.5287  -16.0545
            12  C1x C    20.7247  -14.9448
            13  N2x N    19.4208  -15.3665
            14  C1a C    20.6660  -18.8190
            15  C1d C    18.2224  -23.0298
            16  C1a C    15.7976  -18.8300
            17  C1a C    19.6224  -23.0298
            18  C1a C    16.8224  -23.0298
            19  C1a C    18.2224  -24.4298
BOND        19
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 2
            14    6  14 1
            15    4  15 1
            16    2  16 1
            17   15  17 1
            18   15  18 1
            19   15  19 1
///
ENTRY       D00758                      Drug
NAME        Atracurium besylate (USP);
            Atracurium besilate (INN);
            Tracrium (TN)
FORMULA     C53H72N2O12. (C6H5O3S)2
EXACT_MASS  1242.5004
MOL_WEIGHT  1243.4792
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC04
            Chemical structure group: DG00771
            Product (DG00771): D00758<US>
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 64228-81-5
            PubChem: 7847823
            ChEBI: 2915
            LigandBox: D00758
            NIKKAJI: J311.966A
ATOM        87
            1   C8y C    14.4270  -12.9558
            2   C1y C    15.6389  -13.6631
            3   C8y C    14.4360  -11.5582
            4   C8x C    13.2243  -13.6544
            5   N2y N    16.8592  -12.9735 #+
            6   C1b C    15.6389  -15.0517
            7   C8x C    13.2243  -10.8508
            8   C1x C    15.6566  -10.8595
            9   C8y C    12.0037  -12.9558
            10  C1x C    16.8682  -11.5672
            11  C1b C    18.0709  -12.2568
            12  C8y C    16.8505  -15.7504
            13  C8y C    12.0037  -11.5582
            14  O2a O    10.8008  -13.6544
            15  C1b C    19.2825  -12.9558
            16  C8x C    18.0532  -15.0430
            17  C8x C    16.8505  -17.1477
            18  O2a O    10.8008  -10.8508
            19  C1a C     9.5892  -12.9558
            20  C7a C    20.4944  -12.2568
            21  C8y C    19.2648  -15.7417
            22  C8x C    18.0622  -17.8377
            23  C1a C     9.5892  -11.5495
            24  O7a O    21.6970  -12.9558
            25  O6a O    20.4854  -10.8508
            26  C8y C    19.2738  -17.1390
            27  O2a O    20.4767  -15.0340
            28  C1b C    22.9087  -12.2481
            29  O2a O    20.4767  -17.8290
            30  C1a C    21.6794  -15.7327
            31  C1b C    24.1206  -12.9468
            32  C1a C    21.6794  -17.1300
            33  C1b C    25.3322  -12.2391
            34  C1b C    26.5438  -12.9381
            35  C1b C    27.7555  -12.2304
            36  O7a O    28.9671  -12.9291
            37  C7a C    30.1787  -12.2217
            38  C1b C    31.3904  -12.9204
            39  O6a O    30.1700  -10.8241
            40  C1b C    32.6020  -12.2217
            41  N2y N    33.8139  -12.9204 #+
            42  C1y C    35.0255  -13.6190
            43  C1x C    33.8139  -11.5141
            44  C1a C    32.5933  -13.6100
            45  C8y C    36.2371  -12.9204
            46  C1b C    35.0255  -15.0076
            47  C1x C    35.0255  -10.8154
            48  C8y C    36.2371  -11.5228
            49  C8x C    37.4488  -13.6100
            50  C8y C    33.8139  -15.7063
            51  C8x C    37.4577  -10.8241
            52  C8y C    38.6604  -12.9204
            53  C8x C    32.5933  -15.0076
            54  C8x C    33.8139  -17.1123
            55  C8y C    38.6604  -11.5228
            56  O2a O    39.8633  -13.6190
            57  C8y C    31.3727  -15.7150
            58  C8x C    32.6020  -17.8113
            59  O2a O    39.8633  -10.8154
            60  C1a C    41.0749  -12.9204
            61  C8y C    31.3816  -17.1213
            62  O2a O    30.1610  -15.0076
            63  C1a C    41.0749  -11.5141
            64  O2a O    30.1610  -17.8113
            65  C1a C    28.9584  -15.7063
            66  C1a C    28.9584  -17.1123
            67  C1a C    18.0619  -13.6496
            68  C8y C    12.8847  -17.5959
            69  C8x C    11.6641  -18.2946
            70  C8x C    14.0964  -18.2946
            71  S4a S    12.8670  -16.1896
            72  C8x C    11.6641  -19.7008
            73  C8x C    14.0964  -19.7008
            74  O1d O    11.4607  -16.1808
            75  O1d O    14.2733  -16.1896
            76  O1d O    12.8581  -14.7833 #-
            77  C8x C    12.8847  -20.3994
            78  C8y C    38.0671  -17.6740
            79  C8x C    36.8465  -18.3815
            80  C8x C    39.2787  -18.3815
            81  S4a S    38.0494  -16.2765
            82  C8x C    36.8465  -19.7878
            83  C8x C    39.2787  -19.7878
            84  O1d O    36.6431  -16.3378
            85  O1d O    39.4557  -16.2765
            86  O1d O    38.1107  -14.8704 #-
            87  C8x C    38.0671  -20.4776
BOND        92
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 2
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   45  48 2
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   49  52 2
            52   50  53 2
            53   50  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 1
            60   57  61 2
            61   57  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   64  66 1
            66    8  10 1
            67    9  13 1
            68   22  26 1
            69   47  48 1
            70   52  55 1
            71   58  61 1
            72   67   5 1
            73   68  69 1
            74   68  70 2
            75   68  71 1
            76   69  72 2
            77   70  73 1
            78   71  74 2
            79   71  75 2
            80   71  76 1
            81   72  77 1
            82   73  77 2
            83   78  79 1
            84   78  80 2
            85   78  81 1
            86   79  82 2
            87   80  83 1
            88   81  84 2
            89   81  85 2
            90   81  86 1
            91   82  87 1
            92   83  87 2
///
ENTRY       D00759                      Drug
NAME        Cisatracurium besylate (USP);
            Cisatracurium besilate (INN);
            Nimbex (TN)
FORMULA     C53H72N2O12. (C6H5O3S)2
EXACT_MASS  1242.5004
MOL_WEIGHT  1243.4792
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC11
            Product: D00759<US>
EFFICACY    Anesthetic (adjunct), Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 96946-42-8
            PubChem: 7847824
            ChEBI: 3721
            LigandBox: D00759
ATOM        87
            1   C8y C    14.0067  -16.1755
            2   C1y C    15.2186  -16.8828
            3   C8y C    14.0157  -14.7779
            4   C8x C    12.8040  -16.8741
            5   N2y N    16.4388  -16.1932 #+
            6   C1b C    15.2186  -18.2714
            7   C8x C    12.8040  -14.0706
            8   C1x C    15.2362  -14.0793
            9   C8y C    11.5834  -16.1755
            10  C1x C    16.4478  -14.7869
            11  C1b C    17.6505  -15.4765
            12  C8y C    16.4301  -18.9700
            13  C8y C    11.5834  -14.7779
            14  O2a O    10.3806  -16.8741
            15  C1b C    18.8621  -16.1755
            16  C8x C    17.6328  -18.2627
            17  C8x C    16.4301  -20.3673
            18  O2a O    10.3806  -14.0706
            19  C1a C     9.1690  -16.1755
            20  C7a C    20.0739  -15.4765
            21  C8y C    18.8444  -18.9613
            22  C8x C    17.6418  -21.0573
            23  C1a C     9.1690  -14.7692
            24  O7a O    21.2765  -16.1755
            25  O6a O    20.0649  -14.0706
            26  C8y C    18.8534  -20.3586
            27  O2a O    20.0562  -18.2537
            28  C1b C    22.4882  -15.4678
            29  O2a O    20.0562  -21.0486
            30  C1a C    21.2589  -18.9523
            31  C1b C    23.7001  -16.1665
            32  C1a C    21.2589  -20.3496
            33  C1b C    24.9116  -15.4588
            34  C1b C    26.1232  -16.1578
            35  C1b C    27.3349  -15.4501
            36  O7a O    28.5465  -16.1488
            37  C7a C    29.7580  -15.4414
            38  C1b C    30.9697  -16.1401
            39  O6a O    29.7493  -14.0439
            40  C1b C    32.1813  -15.4414
            41  N2y N    33.3931  -16.1401 #+
            42  C1y C    34.6047  -16.8387
            43  C1x C    33.3931  -14.7338
            44  C1a C    32.1726  -16.8297
            45  C8y C    35.8163  -16.1401
            46  C1b C    34.6047  -18.2273
            47  C1x C    34.6047  -14.0352
            48  C8y C    35.8163  -14.7425
            49  C8x C    37.0280  -16.8297
            50  C8y C    33.3931  -18.9259
            51  C8x C    37.0369  -14.0439
            52  C8y C    38.2395  -16.1401
            53  C8x C    32.1726  -18.2273
            54  C8x C    33.3931  -20.3319
            55  C8y C    38.2395  -14.7425
            56  O2a O    39.4424  -16.8387
            57  C8y C    30.9520  -18.9346
            58  C8x C    32.1813  -21.0309
            59  O2a O    39.4424  -14.0352
            60  C1a C    40.6540  -16.1401
            61  C8y C    30.9609  -20.3409
            62  O2a O    29.7403  -18.2273
            63  C1a C    40.6540  -14.7338
            64  O2a O    29.7403  -21.0309
            65  C1a C    28.5378  -18.9259
            66  C1a C    28.5378  -20.3319
            67  C1a C    17.6415  -16.8693
            68  C8y C    12.4644  -20.8155
            69  C8x C    11.2438  -21.5142
            70  C8x C    13.6761  -21.5142
            71  S4a S    12.4467  -19.4092
            72  C8x C    11.2438  -22.9204
            73  C8x C    13.6761  -22.9204
            74  O1d O    11.0404  -19.4004
            75  O1d O    13.8530  -19.4092
            76  O1d O    12.4378  -18.0030 #-
            77  C8x C    12.4644  -23.6189
            78  C8y C    37.6462  -20.8936
            79  C8x C    36.4257  -21.6011
            80  C8x C    38.8578  -21.6011
            81  S4a S    37.6285  -19.4961
            82  C8x C    36.4257  -23.0074
            83  C8x C    38.8578  -23.0074
            84  O1d O    36.2223  -19.5574
            85  O1d O    39.0348  -19.4961
            86  O1d O    37.6898  -18.0901 #-
            87  C8x C    37.6462  -23.6971
BOND        92
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 2
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   41  40 1 #Up
            41   41  42 1
            42   41  43 1
            43   41  44 1
            44   42  45 1
            45   42  46 1 #Up
            46   43  47 1
            47   45  48 2
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   49  52 2
            52   50  53 2
            53   50  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 1
            60   57  61 2
            61   57  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   64  66 1
            66    8  10 1
            67    9  13 1
            68   22  26 1
            69   47  48 1
            70   52  55 1
            71   58  61 1
            72   67   5 1
            73   68  69 1
            74   68  70 2
            75   68  71 1
            76   69  72 2
            77   70  73 1
            78   71  74 2
            79   71  75 2
            80   71  76 1
            81   72  77 1
            82   73  77 2
            83   78  79 1
            84   78  80 2
            85   78  81 1
            86   79  82 2
            87   80  83 1
            88   81  84 2
            89   81  85 2
            90   81  86 1
            91   82  87 1
            92   83  87 2
///
ENTRY       D00760                      Drug
NAME        Doxacurium chloride (USAN/INN);
            Nuromax (TN)
FORMULA     C56H78N2O16. 2Cl
EXACT_MASS  1104.4728
MOL_WEIGHT  1106.1283
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC07
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 106819-53-8
            PubChem: 7847825
            ChEBI: 4707
            LigandBox: D00760
ATOM        76
            1   C8y C    19.9073  -13.6460
            2   C1y C    21.1006  -14.3484
            3   C8y C    19.9073  -12.2496
            4   C8y C    18.7057  -14.3484
            5   N2y N    22.3194  -13.6544 #+
            6   C1b C    21.1006  -15.7363
            7   C8x C    18.7057  -11.5556
            8   C1x C    21.1174  -11.5641
            9   C8y C    17.4955  -13.6460
            10  O2a O    18.6971  -15.7363
            11  C1x C    22.3194  -12.2580
            12  C1b C    23.5126  -12.9604
            13  C1a C    23.6564  -14.3662
            14  C8y C    22.3024  -16.4218
            15  C8y C    17.4955  -12.2496
            16  O2a O    16.2854  -14.3484
            17  C1a C    17.4955  -16.4218
            18  C1b C    24.7228  -13.6460
            19  C8x C    22.3107  -17.8097
            20  C8x C    23.5040  -15.7277
            21  O2a O    16.2854  -11.5556
            22  C1a C    15.0836  -13.6460
            23  C1b C    25.9244  -12.9520
            24  C8y C    23.5126  -18.5037
            25  C8y C    24.7141  -16.4132
            26  C1a C    15.0836  -12.2410
            27  O7a O    27.1347  -13.6375
            28  C8y C    24.7141  -17.8013
            29  O2a O    23.5126  -19.8916
            30  O2a O    25.9160  -15.7108
            31  C7a C    28.3450  -12.9434
            32  O2a O    25.9160  -18.4951
            33  C1a C    24.7141  -20.5854
            34  C1a C    27.1178  -16.4048
            35  C1b C    29.5465  -13.6291
            36  O6a O    28.3363  -11.5472
            37  C1a C    27.1178  -17.8013
            38  C1b C    30.7484  -12.9351
            39  C7a C    31.9499  -13.6206
            40  O7a O    33.1602  -12.9265
            41  O6a O    31.9499  -15.0170
            42  C1b C    34.3620  -13.6206
            43  C1b C    35.5721  -12.9265
            44  C1b C    36.7737  -13.6122
            45  N2y N    37.9839  -12.9182 #+
            46  C1y C    39.1940  -13.6122
            47  C1x C    37.9839  -11.5217
            48  C1a C    36.7737  -12.2157
            49  C8y C    40.3876  -12.9182
            50  C1b C    39.1940  -15.5566
            51  C1x C    39.1940  -10.8279
            52  C8y C    40.3959  -11.5303
            53  C8y C    41.5892  -13.6122
            54  C8y C    37.9839  -16.2504
            55  C8x C    41.5978  -10.8279
            56  C8y C    42.7994  -12.9182
            57  O2a O    41.5892  -14.9914
            58  C8x C    36.7737  -15.5480
            59  C8x C    37.9839  -17.6469
            60  C8y C    42.7994  -11.5303
            61  O2a O    44.0012  -13.6122
            62  C1a C    42.7910  -15.6855
            63  C8y C    35.5636  -16.2504
            64  C8y C    36.7737  -18.3493
            65  O2a O    44.0012  -10.8279
            66  C1a C    45.2113  -12.9182
            67  C8y C    35.5636  -17.6554
            68  O2a O    34.3533  -15.5480
            69  O2a O    36.7737  -19.7288
            70  C1a C    45.2113  -11.5217
            71  O2a O    34.3533  -18.3409
            72  C1a C    33.1432  -16.2504
            73  C1a C    35.5636  -20.4226
            74  C1a C    33.1432  -17.6469
            75  X   Cl   23.4364  -11.6799 #-
            76  X   Cl   36.6310  -10.9085 #-
BOND        79
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 1
            48   46  49 1
            49   46  50 1
            50   47  51 1
            51   49  52 2
            52   49  53 1
            53   50  54 1
            54   52  55 1
            55   53  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 2
            60   56  61 1
            61   57  62 1
            62   58  63 1
            63   59  64 2
            64   60  65 1
            65   61  66 1
            66   63  67 2
            67   63  68 1
            68   64  69 1
            69   65  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74    8  11 1
            75    9  15 1
            76   25  28 2
            77   51  52 1
            78   56  60 1
            79   64  67 1
///
ENTRY       D00761                      Drug
NAME        Metocurine iodide (USAN);
            Metubine iodide (TN)
FORMULA     C40H48N2O6. 2I
EXACT_MASS  906.1602
MOL_WEIGHT  906.6279
EFFICACY    Skeletal muscle relaxant, Neuromuscular blocking agent
TARGET      CHRN (muscle type) [HSA:1134 1140 1144 1145 1146] [KO:K04803 K04812 K04816 K04817 K04818]
DBLINKS     CAS: 7601-55-0
            PubChem: 7847826
            ChEBI: 6901
            LigandBox: D00761
            NIKKAJI: J311.340J
ATOM        50
            1   X   I    21.5070  -13.8699 #-
            2   X   I    27.8843  -25.4297 #-
            3   C8y C    24.3659  -15.5944
            4   C1y C    23.2477  -16.2934
            5   C8y C    24.3659  -14.2666
            6   C8y C    25.5540  -16.2934
            7   N2y N    22.0597  -15.5944 #+
            8   C1x C    23.2477  -17.6213
            9   C8x C    25.5540  -13.5677
            10  C1x C    23.1779  -13.5677
            11  C8y C    26.7421  -15.5944
            12  C1x C    22.0597  -14.2666
            13  C1a C    20.9415  -14.9654
            14  C8y C    22.0597  -18.6696
            15  C8y C    26.7421  -14.2666
            16  O2a O    27.8603  -16.2934
            17  C8x C    20.9415  -18.0406
            18  C8x C    22.0597  -19.9974
            19  O2a O    27.8603  -13.5677
            20  C8x C    19.7534  -18.6696
            21  C8y C    21.0113  -20.6964
            22  C1a C    28.9785  -14.2666
            23  C8y C    19.7534  -19.9974
            24  O2a O    18.5653  -20.6964
            25  C1a C    20.9415  -16.2934
            26  O2x O    25.5540  -17.6213
            27  N2y N    26.9517  -23.1424 #+
            28  C1y C    25.7637  -22.4435
            29  C1x C    26.9517  -24.6100
            30  C8y C    24.5756  -23.1424
            31  C1x C    27.9302  -21.5349
            32  C1x C    25.7637  -25.2390
            33  C8y C    24.5756  -24.5401
            34  C8x C    23.3875  -22.5134
            35  C8x C    26.6722  -20.0673
            36  C8x C    23.3875  -25.2390
            37  C8y C    22.1994  -23.1424
            38  C8y C    27.9302  -20.7662
            39  C8x C    26.6722  -18.6696
            40  C8y C    22.1994  -24.5401
            41  O2x O    21.0113  -22.4435
            42  C8x C    29.1183  -20.0673
            43  C8y C    27.8603  -17.9707
            44  O2a O    21.0113  -25.2390
            45  C8x C    29.1183  -18.5997
            46  C1a C    19.7534  -24.6100
            47  C1a C    28.1398  -22.4435
            48  C1a C    29.0913  -15.6390
            49  C1a C    28.1642  -23.8424
            50  C1a C    17.3480  -20.0067
BOND        54
            1    23  24 1
            2    10  12 1
            3    11  15 1
            4    21  23 1
            5    25   7 1
            6     6  26 1
            7     3   4 1
            8     3   5 2
            9     3   6 1
            10    4   7 1
            11    4   8 1
            12    5   9 1
            13    5  10 1
            14    6  11 2
            15    7  12 1
            16    7  13 1
            17    8  14 1
            18    9  15 2
            19   11  16 1
            20   14  17 2
            21   14  18 1
            22   15  19 1
            23   17  20 1
            24   18  21 2
            25   19  22 1
            26   20  23 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 2
            33   30  34 1
            34   33  36 1
            35   34  37 2
            36   35  38 2
            37   35  39 1
            38   36  40 2
            39   37  41 1
            40   38  42 1
            41   39  43 2
            42   40  44 1
            43   42  45 2
            44   44  46 1
            45   32  33 1
            46   37  40 1
            47   43  45 1
            48   27  47 1
            49   26  43 1
            50   21  41 1
            51   38  31 1
            52   16  48 1
            53   27  49 1
            54   24  50 1
///
ENTRY       D00762                      Drug
NAME        Metyrosine (USP);
            Metirosine (JAN/INN);
            Demser (TN)
FORMULA     C10H13NO3
EXACT_MASS  195.0895
MOL_WEIGHT  195.2151
CLASS       Cardiovascular agent
             DG01617  Catecholamine synthesis inhibitors
REMARK      Same as: C07921
            Therapeutic category: 2190
            ATC code: C02KB01
            Product: D00762<JP/US>
EFFICACY    Antihypertensive, Tyrosine monooxygenase inhibitor
  DISEASE   Pheochromocytoma
COMMENT     Tyrosine derivative
TARGET      TH [HSA:7054] [KO:K00501]
INTERACTION  
DBLINKS     CAS: 672-87-7
            PubChem: 7847827
            ChEBI: 6912
            LigandBox: D00762
            NIKKAJI: J9.465J
ATOM        14
            1   C1d C    20.4400  -16.2400
            2   C6a C    21.6300  -15.5400
            3   C1b C    19.2500  -15.5400
            4   C1a C    19.6700  -17.5700
            5   N1a N    21.3500  -17.2900
            6   O6a O    22.8200  -16.2400
            7   O6a O    21.6300  -14.1400
            8   C8y C    17.9900  -16.2400
            9   C8x C    17.9900  -17.5700
            10  C8x C    16.8000  -15.5400
            11  C8x C    16.8000  -18.2700
            12  C8x C    15.6100  -16.2400
            13  C8y C    15.6100  -17.5700
            14  O1a O    14.4200  -18.2700
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1
///
ENTRY       D00763                      Drug
NAME        Mivacurium chloride (USAN/INN);
            Mivacron (TN)
FORMULA     C58H80N2O14. 2Cl
EXACT_MASS  1098.4987
MOL_WEIGHT  1100.1668
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC10
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 106861-44-3
            PubChem: 7847828
            ChEBI: 6959
            LigandBox: D00763
            NIKKAJI: J285.281K
ATOM        76
            1   C1y C    36.6213  -14.9409
            2   C8y C    37.8361  -14.2398
            3   N2y N    35.4063  -14.2398 #+
            4   C1b C    36.6213  -16.6936
            5   C8y C    37.8361  -12.8471
            6   C8x C    39.0411  -14.9409
            7   C1x C    35.4063  -12.8371
            8   C1b C    34.2013  -14.9409
            9   C1a C    34.1915  -13.5383
            10  C8y C    35.3965  -17.3848
            11  C8x C    39.0508  -12.1457
            12  C1x C    36.6213  -12.1359
            13  C8y C    40.2559  -14.2495
            14  C1b C    32.9865  -14.2495
            15  C8x C    34.1815  -16.6836
            16  C8x C    35.3965  -18.7971
            17  C8y C    40.2559  -12.8471
            18  O2a O    41.4609  -14.9409
            19  C1b C    31.7718  -14.9510
            20  C8y C    32.9667  -17.3848
            21  C8y C    34.1915  -19.4986
            22  O2a O    41.4609  -12.1359
            23  C1a C    42.6759  -14.2398
            24  O7a O    30.5567  -14.2595
            25  C8y C    32.9667  -18.7971
            26  O2a O    31.7520  -16.6836
            27  O2a O    34.1815  -20.8812
            28  C1a C    42.6759  -12.8371
            29  C7a C    29.3420  -14.9510
            30  O2a O    31.7520  -19.4886
            31  C1a C    30.5369  -17.3848
            32  C1a C    32.9667  -21.5827
            33  C1b C    28.1269  -14.2595
            34  C1a C    30.5369  -18.7874
            35  C1b C    26.9219  -14.9607
            36  C2b C    25.7071  -14.2693
            37  C2b C    24.5021  -14.9704
            38  C1b C    23.2874  -14.2793
            39  C1b C    22.0723  -14.9704
            40  C7a C    20.8576  -14.2793
            41  O7a O    19.6428  -14.9805
            42  O6a O    20.8478  -12.8766
            43  C1b C    18.4278  -14.2890
            44  C1b C    17.2130  -14.9902
            45  C1b C    16.0080  -14.2990
            46  N2y N    14.8730  -15.0002 #+
            47  C1y C    13.5882  -15.7014
            48  C1x C    14.8130  -13.5976
            49  C1a C    16.0080  -15.7014
            50  C8y C    12.3732  -14.9902
            51  C1b C    13.5782  -17.1041
            52  C1x C    13.5980  -12.8964
            53  C8y C    12.3732  -13.5878
            54  C8x C    11.1682  -15.6917
            55  C8y C    14.7932  -17.7955
            56  C8x C    11.1682  -12.8867
            57  C8y C     9.9437  -14.9902
            58  C8x C    14.7832  -19.1979
            59  C8x C    16.0080  -17.1041
            60  C8y C     9.9437  -13.5878
            61  O2a O     8.7286  -15.6917
            62  C8y C    15.9882  -19.9091
            63  C8y C    17.2130  -17.8053
            64  O2a O     8.7286  -12.8867
            65  C1a C     7.5236  -14.9902
            66  C8y C    17.2130  -19.2177
            67  O2a O    15.9785  -21.3017
            68  O2a O    18.4278  -17.1041
            69  C1a C     7.5236  -13.5778
            70  O2a O    18.4180  -19.9091
            71  C1a C    17.1933  -21.9932
            72  C1a C    19.6328  -17.7955
            73  C1a C    19.6328  -19.2177
            74  O6a O    29.3423  -16.3799
            75  X   Cl   14.7000  -11.6200 #-
            76  X   Cl   35.1400  -10.8500 #-
BOND        79
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1
            34   33  35 1
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 1
            48   46  49 1
            49   47  50 1
            50   47  51 1 #Down
            51   48  52 1
            52   50  53 2
            53   50  54 1
            54   51  55 1
            55   53  56 1
            56   54  57 2
            57   55  58 1
            58   55  59 2
            59   56  60 2
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   60  64 1
            64   61  65 1
            65   62  66 1
            66   62  67 1
            67   63  68 1
            68   64  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   70  73 1
            73    7  12 1
            74   13  17 1
            75   21  25 1
            76   52  53 1
            77   57  60 1
            78   63  66 2
            79   29  74 2
///
ENTRY       D00764                      Drug
NAME        Pipecuronium bromide (JAN/USAN/INN);
            Arduan (TN)
FORMULA     C35H62N4O4. 2Br
EXACT_MASS  760.3138
MOL_WEIGHT  762.6992
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC06
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 52212-02-9
            PubChem: 7847829
            ChEBI: 8231
            LigandBox: D00764
            NIKKAJI: J281.027A
ATOM        45
            1   C1y C    26.3513  -19.6618
            2   C1y C    25.1118  -20.3392
            3   C1z C    26.2988  -18.3126
            4   C1x C    28.6265  -19.6906
            5   C1y C    23.9479  -19.6444
            6   C1x C    25.1118  -21.6941
            7   C1y C    27.4799  -17.6525
            8   C1x C    25.1347  -17.6236
            9   C1a C    26.3277  -17.0214
            10  C1y C    28.6438  -18.3416
            11  C1z C    22.6971  -20.3219
            12  C1x C    23.9594  -18.2953
            13  C1x C    23.9363  -22.3658
            14  O7a O    27.5610  -16.0022
            15  N1y N    29.8251  -17.6757
            16  C1y C    22.6909  -21.6885
            17  C1x C    21.5912  -19.6386
            18  C1a C    22.6150  -19.0133
            19  C7a C    26.3913  -15.3016
            20  C1x C    30.9889  -18.3705
            21  C1x C    29.8365  -16.3266
            22  C1x C    21.5912  -22.3600
            23  C1y C    20.4216  -20.3219
            24  C1a C    25.2101  -15.9733
            25  O6a O    26.4087  -13.9467
            26  C1x C    32.1759  -17.7104
            27  C1x C    31.0178  -15.6549
            28  C1y C    20.4216  -21.6885
            29  N1y N    19.1013  -19.4359
            30  N2y N    32.1932  -16.3555 #+
            31  O7a O    19.2403  -22.3600
            32  C1x C    19.1072  -18.0867
            33  C1x C    17.9258  -20.1249
            34  C7a C    19.2403  -23.7151
            35  C1x C    17.9258  -17.4093
            36  C1x C    16.7504  -19.4417
            37  C1a C    18.0592  -24.3983
            38  O6a O    20.4216  -24.3983
            39  N2y N    16.7563  -18.0867 #+
            40  C1a C    15.5458  -17.3855
            41  C1a C    15.5523  -18.7818
            42  C1a C    33.6164  -15.6757
            43  C1a C    33.6058  -17.0506
            44  X   Br   16.6600  -15.6100 #-
            45  X   Br   32.2700  -19.4600 #-
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1 #Up
            29   26  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7  10 1
            40    8  12 1
            41   13  16 1
            42   23  28 1
            43   27  30 1
            44   36  39 1
            45   39  40 1
            46   39  41 1
            47   30  42 1
            48   30  43 1
///
ENTRY       D00765                      Drug
NAME        Rocuronium bromide (JAN/USP/INN);
            Zemuron (TN)
FORMULA     C32H53N2O4. Br
EXACT_MASS  608.3189
MOL_WEIGHT  609.6782
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      Therapeutic category: 1229
            ATC code: M03AC09
            Product: D00765<JP/US>
EFFICACY    Skeletal muscle relaxant, Neuromuscular blocking agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
            CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 119302-91-9
            PubChem: 7847830
            ChEBI: 8885
            LigandBox: D00765
            NIKKAJI: J444.080C
ATOM        39
            1   C1y C     7.4200   -8.9600
            2   C1y C     7.4200  -10.3600
            3   C1x C     8.6324  -11.0600
            4   C1y C     9.8449  -10.3600
            5   C1z C     9.8449   -8.9600
            6   C1x C     8.6324   -8.2600
            7   C1x C    11.0573  -11.0600
            8   C1x C    12.2697  -10.3600
            9   C1y C    12.2697   -8.9600
            10  C1y C    11.0573   -8.2600
            11  C1y C    13.4822   -8.2600
            12  C1z C    13.4822   -6.8600
            13  C1x C    12.2697   -6.1600
            14  C1x C    11.0573   -6.8600
            15  C1x C    15.9070   -8.2600
            16  C1y C    15.9070   -6.8600
            17  C1y C    14.6946   -6.1600
            18  O1a O     6.2076  -11.0600
            19  N1y N     6.2076   -8.2600
            20  C1a C     9.8449   -7.5600
            21  C1a C    13.4822   -5.4600
            22  N2y N    17.1066   -6.1673 #+
            23  O7a O    14.6946   -4.4100
            24  C1x C    17.1066   -4.7673
            25  C7a C    13.4862   -3.7123
            26  C1a C    12.2927   -4.4016
            27  O6a O    13.4861   -2.3102
            28  C1x C    18.4381   -6.5999
            29  C1x C    19.2610   -5.4673
            30  C1x C    18.4381   -4.3347
            31  C1b C    17.1066   -7.5673
            32  C2b C    18.2959   -8.2540
            33  C2a C    18.2960   -9.6598
            34  C1x C     6.2076   -6.8602
            35  C1x C     4.9951   -6.1602
            36  O2x O     3.7827   -6.8602
            37  C1x C     3.7827   -8.2600
            38  C1x C     4.9951   -8.9600
            39  X   Br   16.8700   -3.0100 #-
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    1  19 1 #Up
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   16  22 1 #Up
            26   17  23 1 #Up
            27   22  24 1
            28   23  25 1
            29   25  26 1
            30   25  27 2
            31   22  28 1
            32   28  29 1
            33   29  30 1
            34   24  30 1
            35   22  31 1
            36   31  32 1
            37   32  33 2
            38   19  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   19  38 1
///
ENTRY       D00766                      Drug
NAME        Succinylcholine chloride (USP);
            Suxamethonium chloride (INN);
            Anectine (TN);
            Quelicin (TN)
FORMULA     C14H30N2O4. 2Cl
EXACT_MASS  360.1583
MOL_WEIGHT  361.305
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AB01
            Chemical structure group: DG00768
            Product (DG00768): D00766<US> D02275<JP>
EFFICACY    Muscle relaxant
COMMENT     neuromuscular depolarizing agent
            Choline derivative
TARGET      CHRN (muscle type) [HSA:1134 1140 1144 1145 1146] [KO:K04803 K04812 K04816 K04817 K04818]
INTERACTION  
DBLINKS     CAS: 71-27-2
            PubChem: 7847831
            ChEBI: 61219
            LigandBox: D00766
            NIKKAJI: J252.877K
ATOM        22
            1   N1d N    19.6034  -17.2375 #+
            2   C1b C    20.8172  -17.9319
            3   C1b C    22.0310  -17.2316
            4   O7a O    23.2390  -17.9202
            5   C7a C    24.4527  -17.2259
            6   C1b C    25.6666  -17.9145
            7   O6a O    24.4469  -15.8194
            8   C1b C    26.8743  -17.2142
            9   C7a C    28.0882  -17.9085
            10  O7a O    29.2962  -17.2083
            11  O6a O    28.0765  -19.3091
            12  C1b C    30.5099  -17.9028
            13  C1b C    31.7238  -17.2025
            14  N1d N    32.9375  -17.9028 #+
            15  C1a C    34.1499  -18.6028
            16  C1a C    33.6377  -16.6895
            17  C1a C    32.2386  -19.1138
            18  C1a C    18.3910  -16.5375
            19  C1a C    18.9125  -18.4396
            20  C1a C    20.3078  -16.0121
            21  X   Cl   32.0617  -14.6991 #-
            22  X   Cl   19.3642  -14.2730 #-
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17    1  18 1
            18    1  19 1
            19    1  20 1
///
ENTRY       D00767                      Drug
NAME        Vecuronium bromide (JAN/USP/INN);
            Norcuron (TN)
FORMULA     C34H57N2O4. Br
EXACT_MASS  636.3502
MOL_WEIGHT  637.7314
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      Therapeutic category: 1229
            ATC code: M03AC03
            Chemical structure group: DG00770
            Product (DG00770): D00767<JP/US>
EFFICACY    Skeletal muscle relaxant, Neuromuscular blocking agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 50700-72-6
            PubChem: 7847832
            ChEBI: 9940
            LigandBox: D00767
            NIKKAJI: J356.147J
ATOM        41
            1   C1z C    20.4325  -15.3326
            2   C1y C    20.4151  -16.7073
            3   C1y C    21.6333  -14.6597
            4   C1x C    19.2549  -14.6365
            5   C1a C    20.4211  -13.9577
            6   C1y C    19.2319  -17.3802
            7   C1x C    22.7993  -16.7362
            8   C1y C    22.8109  -15.3615
            9   O7a O    21.6217  -12.9366
            10  C1x C    18.0658  -15.3151
            11  C1y C    18.0543  -16.6841
            12  C1x C    19.2319  -18.7492
            13  N2y N    24.0060  -14.6886 #+
            14  C7a C    20.4325  -12.2520
            15  C1z C    16.8596  -17.3629
            16  C1x C    18.0427  -19.4337
            17  C1x C    25.1951  -15.3731
            18  C1x C    24.0060  -13.3196
            19  C1a C    24.0001  -16.0633
            20  C1a C    19.2433  -12.9366
            21  O6a O    20.4211  -10.8773
            22  C1y C    16.8536  -18.7376
            23  C1x C    15.6701  -16.6783
            24  C1a C    16.8476  -15.9939
            25  C1x C    26.3843  -14.6886
            26  C1x C    25.2009  -12.6350
            27  C1x C    15.6701  -19.4278
            28  C1y C    14.4809  -17.3629
            29  C1x C    26.3843  -13.3196
            30  C1y C    14.4809  -18.7376
            31  N1y N    13.2975  -16.6841
            32  O7a O    13.2860  -19.4164
            33  C1x C    13.2975  -15.3093
            34  C1x C    12.1025  -17.3686
            35  C7a C    13.2860  -20.7852
            36  C1x C    12.1025  -14.6248
            37  C1x C    10.9134  -16.6841
            38  C1a C    12.0967  -21.4640
            39  O6a O    14.4751  -21.4640
            40  C1x C    10.9134  -15.3093
            41  X   Br   23.9581  -17.9438 #-
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    7   8 1
            41   10  11 1
            42   16  22 1
            43   26  29 1
            44   28  30 1
            45   37  40 1
///
ENTRY       D00768                      Drug
NAME        Carisoprodol (JAN/USP/INN);
            Soma (TN)
FORMULA     C12H24N2O4
EXACT_MASS  260.1736
MOL_WEIGHT  260.33
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      Same as: C07927
            ATC code: M03BA02
            Product: D00768<US>
EFFICACY    Skeletal muscle relaxant
COMMENT     Carbamate derivative
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 78-44-4
            PubChem: 7847833
            ChEBI: 3419
            LigandBox: D00768
            NIKKAJI: J1.480J
ATOM        18
            1   N1a N    10.4300   -8.4000
            2   C7a C    11.6424   -7.7000
            3   O7a O    12.8549   -8.4000
            4   C1b C    14.0673   -7.7000
            5   C1d C    15.2797   -8.4000
            6   C1b C    16.4922   -7.7000
            7   O7a O    17.7046   -8.4000
            8   C7a C    18.9170   -7.7000
            9   N1b N    20.1295   -8.4000
            10  C1c C    21.3419   -7.7000
            11  O6a O    11.6424   -6.3002
            12  C1b C    15.2797   -9.7999
            13  C1a C    15.2797   -6.7900
            14  C1b C    16.4774  -10.4914
            15  O6a O    18.9170   -6.3001
            16  C1a C    21.3419   -6.3000
            17  C1a C    22.5604   -8.4035
            18  C1a C    16.4775  -11.8997
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    5  12 1
            12    5  13 1
            13   12  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   14  18 1
///
ENTRY       D00769                      Drug
NAME        Clopidogrel bisulfate (USP);
            Clopidogrel sulfate (JP18);
            Clopidogrel sulfate tablets (JP18);
            Clopidogrel hydrogen sulphate;
            Isocover (TN);
            Plavix (TN)
FORMULA     C16H16ClNO2S. H2SO4
EXACT_MASS  419.0264
MOL_WEIGHT  419.9002
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      Therapeutic category: 3399
            ATC code: B01AC04
            Chemical structure group: DG00155
            Product (DG00155): D00769<JP/US>
            Product (mixture): D10513<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
  DISEASE   Myocardial infarction [DS:H01730]
COMMENT     Thienopyridine derivative
            CYP2C19 poor metabolizer status is associated with diminished response to Clopidogrel.
TARGET      P2RY12 [HSA:64805] [KO:K04298]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2B6 [HSA:1555]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 120202-66-6
            PubChem: 7847834
            ChEBI: 3759
            LigandBox: D00769
ATOM        26
            1   N1y N    21.9223  -14.0768
            2   C1c C    20.7116  -14.7786
            3   C1x C    23.1271  -14.7786
            4   C1x C    21.9164  -12.6791
            5   C8y C    19.5011  -14.0768
            6   C7a C    20.7116  -16.1766
            7   C8y C    24.3378  -14.0827
            8   C1x C    23.1271  -11.9773
            9   C8y C    19.5011  -12.6791
            10  C8x C    18.2904  -14.7786
            11  O7a O    19.5011  -16.8782
            12  O6a O    21.9223  -16.8725
            13  C8y C    24.3378  -12.6791
            14  C8x C    25.6771  -14.5154
            15  C8x C    18.2904  -11.9773
            16  X   Cl   20.7116  -11.9773
            17  C8x C    17.0797  -14.0768
            18  C1a C    18.2904  -16.1766
            19  S2x S    25.6712  -12.2405
            20  C8x C    26.5018  -13.3751
            21  C8x C    17.0797  -12.6791
            22  S4a S    29.6520  -14.3900
            23  O1d O    29.6520  -12.9900
            24  O1d O    29.6520  -15.7900
            25  O1d O    28.2519  -14.3900
            26  O1d O    31.0519  -14.3900
BOND        27
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 1
            8     6  12 2
            9     7  13 2
            10    7  14 1
            11    9  15 2
            12    9  16 1
            13   10  17 1
            14   11  18 1
            15   13  19 1
            16   14  20 2
            17   15  21 1
            18    8  13 1
            19   17  21 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
            27   22  26 1
///
ENTRY       D00770                      Drug
NAME        Chlorphenesin carbamate (JP18/USAN);
            Maolate (TN)
FORMULA     C10H12ClNO4
EXACT_MASS  245.0455
MOL_WEIGHT  245.6596
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
REMARK      Same as: C07930
            Therapeutic category: 1225
            Product: D00770<JP>
EFFICACY    Skeletal muscle relaxant
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 886-74-8
            PubChem: 7847835
            ChEBI: 3643
            LigandBox: D00770
            NIKKAJI: J7.158G
ATOM        16
            1   C8y C    25.2700  -16.3100
            2   C8x C    25.2700  -17.7100
            3   C8x C    24.0800  -15.6100
            4   O2a O    26.4600  -15.6100
            5   C8x C    24.0800  -18.4100
            6   C8x C    22.8200  -16.3100
            7   C1b C    27.7200  -16.3100
            8   C8y C    22.8200  -17.7100
            9   C1c C    28.9100  -15.6100
            10  X   Cl   21.6300  -18.4100
            11  O1a O    28.9100  -14.2100
            12  C1b C    30.1000  -16.3100
            13  O7a O    31.3181  -15.6199
            14  C7a C    32.4995  -16.3150
            15  N1a N    33.7049  -15.6320
            16  O6a O    32.4881  -17.7100
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
///
ENTRY       D00771                      Drug
NAME        Chlorzoxazone (JAN/USP/INN);
            Paraflex (TN)
FORMULA     C7H4ClNO2
EXACT_MASS  168.9931
MOL_WEIGHT  169.5652
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Same as: C07931
            ATC code: M03BB03
            Product: D00771<US>
EFFICACY    Skeletal muscle relaxant
COMMENT     Benzoxazole derivative
INTERACTION  
DBLINKS     CAS: 95-25-0
            PubChem: 7847836
            ChEBI: 3655
            PDB-CCD: CLW
            LigandBox: D00771
            NIKKAJI: J3.950K
ATOM        11
            1   C8y C    21.0882  -14.4991
            2   C8y C    21.0823  -15.9033
            3   O2x O    22.4280  -14.0720
            4   C8x C    19.8829  -13.8029
            5   N5x N    22.4162  -16.3423
            6   C8x C    19.8829  -16.5997
            7   C8y C    23.2471  -15.2129
            8   C8x C    18.6660  -14.4991
            9   C8y C    18.6660  -15.8976
            10  O1a O    24.6396  -15.2072
            11  X   Cl   17.4491  -16.5937
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11    5   7 2
            12    8   9 1
///
ENTRY       D00772                      Drug
NAME        Cyclobenzaprine hydrochloride (USP);
            Flexeril (TN)
FORMULA     C20H21N. HCl
EXACT_MASS  311.1441
MOL_WEIGHT  311.8484
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX08
            Chemical structure group: DG00775
            Product (DG00775): D00772<US>
EFFICACY    Muscle relaxant
COMMENT     Tricyclic compounds
INTERACTION  
DBLINKS     CAS: 6202-23-9
            PubChem: 7847837
            ChEBI: 3997
            LigandBox: D00772
            NIKKAJI: J220.308A
ATOM        22
            1   C2x C    17.2008  -18.3231
            2   C8y C    16.3561  -17.2101
            3   C8y C    16.6923  -15.8492
            4   C2y C    17.9572  -15.2693
            5   C2x C    18.6109  -18.3484
            6   C8y C    19.2146  -15.8935
            7   C8y C    19.5020  -17.2664
            8   C8x C    15.6821  -14.8778
            9   C8x C    14.3360  -15.2671
            10  C8x C    13.9998  -16.6280
            11  C8x C    15.0100  -17.5991
            12  C8x C    20.8372  -17.7048
            13  C8x C    21.8846  -16.7676
            14  C8x C    21.5974  -15.3947
            15  C8x C    20.2619  -14.9562
            16  C2b C    17.9789  -13.8902
            17  C1b C    19.2067  -13.2070
            18  C1b C    20.3786  -13.9086
            19  N1c N    21.6045  -13.2265
            20  C1a C    22.8430  -13.9673
            21  C1a C    21.6266  -11.8540
            22  X   Cl   24.8607  -16.4881
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D00773                      Drug
NAME        Metaxalone (USP/INN);
            Skelaxin (TN)
FORMULA     C12H15NO3
EXACT_MASS  221.1052
MOL_WEIGHT  221.2524
REMARK      Same as: C07934
            Product: D00773<US>
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 1665-48-1
            PubChem: 7847838
            ChEBI: 6797
            LigandBox: D00773
            NIKKAJI: J7.549C
ATOM        16
            1   C8y C    23.9367  -19.7983
            2   C8x C    22.7254  -20.4970
            3   O2a O    25.1478  -20.4970
            4   C8x C    23.9367  -18.4007
            5   C8y C    21.5143  -19.7983
            6   C1b C    26.3590  -19.7983
            7   C8y C    22.7254  -17.7019
            8   C8x C    21.5143  -18.4007
            9   C1a C    20.3089  -20.4970
            10  C1y C    27.5643  -20.5028
            11  C1a C    22.7371  -16.2986
            12  O7x O    28.6941  -19.6760
            13  C1x C    27.9953  -21.8363
            14  C7x C    29.8295  -20.5028
            15  N1x N    29.3988  -21.8363
            16  O6a O    31.0525  -19.7983
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16    7   8 1
            17   14  15 1
///
ENTRY       D00774                      Drug
NAME        Orphenadrine citrate (USP);
            Norflex (TN)
FORMULA     C18H23NO. C6H8O7
EXACT_MASS  461.205
MOL_WEIGHT  461.5048
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
            Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BC01
            Chemical structure group: DG01252
            Product (DG01252): D00774<US>
            Product (mixture): D11849<US>
EFFICACY    Skeletal muscle relaxant
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906 116443 116444] [KO:K05208 K05209 K05210 K05211 K05212 K05213 K05214]
            HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 4682-36-4
            PubChem: 7847839
            ChEBI: 7790
            LigandBox: D00774
            NIKKAJI: J244.696K
ATOM        33
            1   C1d C    30.7401  -20.6868
            2   C1b C    29.5286  -21.3832
            3   C1b C    31.9516  -21.3772
            4   C6a C    31.4307  -19.4693
            5   O1a O    30.0318  -19.4693
            6   C6a C    28.3229  -20.6926
            7   C6a C    31.9399  -22.7762
            8   O6a O    30.7225  -18.2521
            9   O6a O    32.8354  -19.4693
            10  O6a O    27.1115  -21.3949
            11  O6a O    28.3812  -19.2939
            12  O6a O    33.1515  -23.4785
            13  O6a O    30.7225  -23.4726
            14  C1a C    15.8780  -22.1988
            15  N1c N    17.0919  -21.4980
            16  C1b C    18.3057  -22.1988
            17  C1b C    19.5196  -21.4980
            18  O2a O    20.7334  -22.1988
            19  C1c C    21.9472  -21.4980
            20  C8y C    23.1611  -22.1988
            21  C8y C    21.9472  -20.0965
            22  C8x C    23.1483  -19.4030
            23  C8x C    23.1482  -18.0013
            24  C8x C    21.9343  -17.3006
            25  C8x C    20.7333  -17.9941
            26  C8y C    20.7334  -19.3958
            27  C8x C    23.1611  -23.6005
            28  C8x C    24.3750  -24.3013
            29  C8x C    25.5889  -23.6005
            30  C8x C    25.5889  -22.1988
            31  C8x C    24.3750  -21.4980
            32  C1a C    19.5237  -20.0943
            33  C1a C    17.0919  -20.0964
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   19  21 1
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   21  26 1
            26   20  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   20  31 2
            32   26  32 1
            33   15  33 1
///
ENTRY       D00775                      Drug
NAME        Riluzole (JAN/USP/INN);
            Rilutek (TN)
FORMULA     C8H5F3N2OS
EXACT_MASS  234.0075
MOL_WEIGHT  234.1983
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Same as: C07937
            Therapeutic category: 1190
            ATC code: N07XX02
            Product: D00775<JP/US>
EFFICACY    Nerve cells protectant
  DISEASE   Amyotrophic lateral sclerosis [DS:H00058]
COMMENT     Amyotrophic lateral sclerosis treatment
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
            GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 1744-22-5
            PubChem: 7847840
            ChEBI: 8863
            PDB-CCD: 657
            LigandBox: D00775
            NIKKAJI: J22.921K
ATOM        15
            1   C1d C    22.1906  -18.2535
            2   O2a O    23.4014  -17.5492
            3   X   F    20.9739  -17.5492
            4   X   F    22.1849  -19.6507
            5   X   F    20.9739  -18.9405
            6   C8y C    24.6065  -18.2535
            7   C8x C    25.8233  -17.5492
            8   C8x C    24.6065  -19.6507
            9   C8y C    27.0284  -18.2478
            10  C8x C    25.8233  -20.3494
            11  C8y C    27.0343  -19.6507
            12  S2x S    28.3616  -17.8053
            13  N5x N    28.3733  -20.0757
            14  C8y C    29.1882  -18.9346
            15  N1a N    30.5797  -18.8705
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   10  11 1
            16   13  14 2
///
ENTRY       D00776                      Drug
NAME        Tizanidine hydrochloride (JP18/USP);
            Zanaflex (TN)
FORMULA     C9H8ClN5S. HCl
EXACT_MASS  288.9956
MOL_WEIGHT  290.1723
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Therapeutic category: 1249
            ATC code: M03BX02
            Chemical structure group: DG00773
            Product (DG00773): D00776<JP/US>
EFFICACY    Antispasmodic, Muscle relaxant, alpha2-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 64461-82-1
            PubChem: 7847841
            ChEBI: 9609
            LigandBox: D00776
            NIKKAJI: J276.249H
ATOM        17
            1   C8y C    29.0260  -18.0837
            2   C8y C    29.0260  -16.6827
            3   C8y C    27.8120  -18.7958
            4   N5x N    30.0708  -19.0235
            5   N1b N    30.2343  -15.9882
            6   C8y C    27.8120  -15.9823
            7   C8x C    26.5921  -18.0837
            8   N5x N    28.1155  -20.1617
            9   S2x S    29.5105  -20.3018
            10  C2y C    31.4426  -16.6944
            11  C8x C    26.5921  -16.6827
            12  X   Cl   27.8003  -14.5816
            13  N1x N    32.7500  -16.2424
            14  N2x N    31.4535  -18.0910
            15  C1x C    33.5919  -17.3543
            16  C1x C    32.7903  -18.4961
            17  X   Cl   36.7067  -17.3950
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    8   9 1
            18   15  16 1
///
ENTRY       D00777                      Drug
NAME        Amantadine hydrochloride (JP18/USP);
            Symmetrel (TN);
            Gocovri (TN);
            Osmolex er (TN)
FORMULA     C10H17N. HCl
EXACT_MASS  187.1128
MOL_WEIGHT  187.7096
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02841  Viral uncoating inhibitor
            Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01967  Antiparkinson agent
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Same as: C07939
            Therapeutic category: 1161 1179 6250
            ATC code: N04BB01
            Chemical structure group: DG00860
            Product (DG00860): D00777<JP/US>
EFFICACY    Antiviral, M2 protein inhibitor, Antiparkinsonian, Dopamine secretagogue
  DISEASE   Influenza A infection [DS:H00398]
            Parkinson disease/syndrome [DS:H00057 H01600]
COMMENT     Adamantane derivative
TARGET      Influenza A virus M2 [KO:K19394]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 665-66-7
            PubChem: 7847842
            ChEBI: 2619
            LigandBox: D00777
            NIKKAJI: J237.251G
ATOM        12
            1   C1z C    26.1041  -16.1171
            2   C1x C    25.0596  -16.7181
            3   C1x C    25.4857  -17.5815
            4   C1x C    27.1483  -16.7181
            5   N1a N    26.1098  -14.9037
            6   C1y C    25.0596  -17.9199
            7   C1y C    25.4857  -18.6958
            8   C1y C    27.1483  -17.9199
            9   C1x C    23.7761  -19.1627
            10  C1x C    26.1041  -18.5267
            11  C1x C    26.6408  -19.7694
            12  X   Cl   29.9600  -17.4300
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1
///
ENTRY       D00778                      Drug
NAME        Benztropine mesylate (USP);
            Benztropine mesilate (JAN);
            Cogentin (TN)
FORMULA     C21H25NO. CH4SO3
EXACT_MASS  403.1817
MOL_WEIGHT  403.535
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AC01
            Chemical structure group: DG00859
            Product (DG00859): D00778<US>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
  DISEASE   Parkinsonism [DS:H01600]
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 132-17-2
            PubChem: 7847843
            ChEBI: 3049
            LigandBox: D00778
            NIKKAJI: J237.902C
ATOM        28
            1   S4a S    33.2140  -18.8297
            2   C1a C    31.8828  -18.8243
            3   O1d O    34.5508  -18.8297
            4   O1d O    33.2084  -17.4986
            5   O1d O    33.2084  -20.1610
            6   C1x C    20.7530  -17.8020
            7   C1x C    21.0706  -16.6678
            8   C1y C    21.8872  -17.5298
            9   C1y C    22.2047  -16.3956
            10  N1y N    20.9799  -15.1254
            11  C1x C    23.7018  -17.5298
            12  C1x C    23.4296  -16.3956
            13  C1y C    24.6999  -18.0742
            14  O2a O    25.7433  -18.9362
            15  C1a C    20.2548  -13.9791
            16  C1c C    27.1433  -18.9362
            17  C8y C    27.8622  -20.1811
            18  C8y C    27.8331  -17.7424
            19  C8x C    29.2596  -17.7435
            20  C8x C    29.9605  -16.5316
            21  C8x C    29.2614  -15.3186
            22  C8x C    27.8349  -15.3175
            23  C8x C    27.1340  -16.5294
            24  C8x C    27.1708  -21.3786
            25  C8x C    27.8707  -22.5911
            26  C8x C    29.2707  -22.5912
            27  C8x C    29.9621  -21.3937
            28  C8x C    29.2622  -20.1812
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9     8  11 1
            10    9  12 1
            11   11  13 1
            12   13  14 1 #Down
            13    9  10 1
            14   12  13 1
            15   10  15 1
            16   14  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   17  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   17  28 1
///
ENTRY       D00779                      Drug
NAME        Biperiden (JAN/USP/INN);
            Akineton (TN)
FORMULA     C21H29NO
EXACT_MASS  311.2249
MOL_WEIGHT  311.4611
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Same as: C07941
            ATC code: N04AA02
            Chemical structure group: DG00852
            Product (DG00852): D02246<JP> D02247<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Centrally active anticholinergic drugs
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 514-65-8
            PubChem: 7847844
            ChEBI: 3112
            LigandBox: D00779
            NIKKAJI: J2.059A
ATOM        23
            1   C1y C    26.3034   -7.3312
            2   C1d C    26.3034   -8.7346
            3   C1y C    27.5665   -6.6295
            4   C1x C    25.1105   -6.6295
            5   C8y C    27.5665   -9.4363
            6   C1b C    25.1105   -9.4363
            7   C1x C    26.5841   -5.6471
            8   C2x C    27.5665   -5.2260
            9   C1y C    25.1105   -5.2260
            10  C8x C    27.5665  -10.8397
            11  C8x C    28.7594   -8.7346
            12  C1b C    23.9176   -8.7346
            13  C2x C    26.3736   -4.5243
            14  C8x C    28.6892  -11.5414
            15  C8x C    29.9523   -9.5065
            16  N1y N    22.6545   -9.4363
            17  C8x C    29.9523  -10.8397
            18  C1x C    22.6545  -10.8397
            19  C1x C    21.4616   -8.7346
            20  C1x C    21.4616  -11.4713
            21  C1x C    20.2687   -9.4363
            22  C1x C    20.2687  -10.7696
            23  O1a O    27.5188   -8.0329
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    8  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7   9 1
            23    9  13 1
            24   15  17 2
            25   21  22 1
            26    2  23 1
///
ENTRY       D00780                      Drug
NAME        Bromocriptine mesylate (USP);
            Bromocriptine mesilate (JP18);
            Parlodel (TN)
FORMULA     C32H40BrN5O5. CH4SO3
EXACT_MASS  749.2094
MOL_WEIGHT  750.7002
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 1169
            ATC code: G02CB01 N04BC01
            Chemical structure group: DG00452
            Product (DG00452): D00780<JP/US>
EFFICACY    Antiparkinsonian, Dopamine D2 receptor agonist, Prolactin inhibitor
  DISEASE   Hyperprolactinemia [DS:H01388]
            Acromegaly [DS:H01483]
            Parkinson disease [DS:H00057]
COMMENT     Ergot alkaloid derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            PRL [HSA:5617] [KO:K05439]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 22260-51-1
            PubChem: 7847845
            ChEBI: 3182
            LigandBox: D00780
            NIKKAJI: J289.977I
ATOM        48
            1   N1y N    24.4872  -13.9365
            2   C1z C    24.5044  -12.6229
            3   C5x C    22.2157  -13.9306
            4   C1y C    25.6229  -14.6074
            5   C1y C    25.6516  -11.9690
            6   O2x O    23.3630  -11.9575
            7   O1a O    24.4872  -10.9506
            8   C1z C    22.2216  -12.6057
            9   O5x O    21.8660  -15.1983
            10  C5x C    26.8341  -13.9649
            11  C1b C    25.6056  -16.1956
            12  N1y N    26.7986  -12.6287
            13  C1x C    25.6401  -10.6556
            14  N1b N    21.0803  -11.9518
            15  C1c C    22.2157  -10.8767
            16  O5x O    27.9057  -14.6188
            17  C1x C    27.9229  -11.9518
            18  C1x C    27.9114  -10.6382
            19  C5a C    19.9444  -12.6172
            20  C1a C    23.1451   -9.7359
            21  C1a C    21.5504   -9.7298
            22  C1y C    19.9329  -13.9306
            23  O5a O    18.7975  -11.9403
            24  C2x C    18.7916  -14.5787
            25  C1x C    21.0687  -14.5959
            26  C2y C    18.7800  -15.8922
            27  N1y N    21.0572  -15.9095
            28  C8y C    17.6331  -16.5518
            29  C1y C    19.9100  -16.5576
            30  C8y C    17.6331  -17.8540
            31  C8x C    16.4972  -15.8865
            32  C1x C    19.9100  -17.8769
            33  C8y C    18.7800  -18.5135
            34  C8y C    16.4917  -18.5135
            35  C8x C    15.3558  -16.5518
            36  C8y C    18.7745  -19.8269
            37  N4x N    16.4917  -19.8269
            38  C8x C    15.3558  -17.8710
            39  X   Br   19.9043  -20.4865
            40  C1c C    26.8144  -16.9003
            41  C1a C    28.0393  -16.2001
            42  C1a C    26.8085  -18.2700
            43  C1a C    22.2640  -16.6209
            44  S4a S    30.0087  -19.4145
            45  C1a C    28.6380  -19.4088
            46  O1d O    31.3853  -19.4145
            47  O1d O    30.0031  -18.0438
            48  O1d O    30.0031  -20.7911
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1
            50   44  45 1
            51   44  46 1
            52   44  47 2
            53   44  48 2
///
ENTRY       D00781                      Drug
NAME        Entacapone (JP18/USP/INN);
            Comtan (TN)
FORMULA     C14H15N3O5
EXACT_MASS  305.1012
MOL_WEIGHT  305.286
CLASS       Neuropsychiatric agent
             DG01497  Catechol O-methyltransferase inhibitor
             DG01967  Antiparkinson agent
              DG02909  COMT inhibitor
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Same as: C07943
            Therapeutic category: 1169
            ATC code: N04BX02
            Product: D00781<JP/US>
            Product (mixture): D10293<JP/US>
EFFICACY    Antiparkinsonian, Antidyskinetic, COMT inhibitor
  DISEASE   Parkinson disease [DS:H00057]
COMMENT     Nitrocactechols
TARGET      COMT [HSA:1312] [KO:K00545]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
            Enzyme inhibition: COMT [HSA:1312]
DBLINKS     CAS: 130929-57-6
            PubChem: 7847846
            ChEBI: 4798
            PDB-CCD: PD9
            LigandBox: D00781
            NIKKAJI: J506.416C
ATOM        22
            1   C8y C    31.3202  -14.7134
            2   C8x C    32.5093  -14.0267
            3   C2b C    30.1199  -14.0267
            4   C8x C    31.3146  -16.1044
            5   C8y C    33.7153  -14.7134
            6   C2c C    28.9193  -14.7077
            7   C8y C    32.5093  -16.8027
            8   C8y C    33.7153  -16.1044
            9   N2b N    34.9158  -14.0267 #+
            10  C5a C    27.7247  -14.0208
            11  C3b C    28.9193  -16.0870
            12  O1a O    32.4565  -18.1878
            13  O1a O    34.9216  -16.7969
            14  O3a O    34.9216  -12.6357
            15  O3a O    36.1162  -14.7077 #-
            16  N1c N    26.5244  -14.7019
            17  O5a O    27.7305  -12.6300
            18  N3a N    28.8957  -17.8178
            19  C1b C    25.3297  -14.0093
            20  C1b C    26.5244  -16.0813
            21  C1a C    24.1293  -14.6961
            22  C1a C    25.3297  -16.7795
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 3
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22    7   8 1
///
ENTRY       D00782                      Drug
NAME        Procyclidine hydrochloride (USP);
            Kemadrin (TN)
FORMULA     C19H29NO. HCl
EXACT_MASS  323.2016
MOL_WEIGHT  323.9006
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA04
            Chemical structure group: DG00854
EFFICACY    Antiparkinsonian, Skeletal muscle relaxant, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 1508-76-5
            PubChem: 7847847
            ChEBI: 8449
            LigandBox: D00782
            NIKKAJI: J1.590.384H
ATOM        22
            1   X   Cl   30.0099  -20.0714
            2   N1y N    20.6486  -20.9287
            3   C1b C    21.8608  -20.2288
            4   C1b C    23.0731  -20.9287
            5   C1d C    24.2853  -20.2288
            6   C8y C    25.4976  -20.9287
            7   C8x C    26.7099  -20.2288
            8   C8x C    27.9221  -20.9287
            9   C1x C    19.4363  -20.2288
            10  C1x C    18.3961  -21.1655
            11  C1x C    18.9654  -22.4443
            12  C1x C    20.3575  -22.2979
            13  C1y C    24.2853  -18.8290
            14  C1x C    25.4997  -18.1279
            15  C1x C    25.4997  -16.7281
            16  C1x C    24.2873  -16.0282
            17  C1x C    23.0731  -16.7293
            18  C1x C    23.0731  -18.1291
            19  C8x C    25.4976  -22.3285
            20  C8x C    26.7099  -23.0284
            21  C8x C    27.9221  -22.3285
            22  O1a O    25.4976  -19.5289
BOND        23
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     2   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    2  12 1
            12    5  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19    6  19 2
            20   19  20 1
            21   20  21 2
            22   21   8 1
            23    5  22 1
///
ENTRY       D00783                      Drug
NAME        Botulinum toxin type A (JAN);
            Botox (TN);
            Dysport (TN)
SOURCE      Clostridium botulinum A [TAX:36826]
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
REMARK      Same as: C07946
            Therapeutic category: 1229 2590
            ATC code: M03AX01
            Chemical structure group: DG00772
            Product (DG00772): D00783<JP/US> D02735<JP/US> D11405<US>
EFFICACY    Skeletal muscle relaxant, Neuromuscular blocking agent
  DISEASE   Cervical dystonia [DS:H01608]
TARGET      SNAP25 [HSA:6616] [KO:K18211]
INTERACTION  
DBLINKS     CAS: 93384-43-1
            PubChem: 7847848
            ChEBI: 3160
///
ENTRY       D00784                      Drug
NAME        Ropinirole hydrochloride (JAN/USP);
            Requip (TN)
FORMULA     C16H24N2O. HCl
EXACT_MASS  296.1655
MOL_WEIGHT  296.8355
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Therapeutic category: 1169
            ATC code: N04BC04
            Chemical structure group: DG00862
            Product (DG00862): D00784<JP/US>
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
  DISEASE   Parkinson disease [DS:H00057]
            Restless legs syndrome [DS:H01597]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 91374-20-8
            PubChem: 7847849
            ChEBI: 8889
            LigandBox: D00784
ATOM        20
            1   C8y C    26.1291  -19.3087
            2   C8y C    24.9204  -18.6139
            3   C8y C    26.1291  -20.7101
            4   C1x C    27.4604  -18.8825
            5   C1b C    24.9204  -17.2007
            6   C8x C    23.6999  -19.3087
            7   N1x N    27.4604  -21.1423
            8   C8x C    24.9204  -21.4225
            9   C5x C    28.2721  -20.0152
            10  C1b C    23.7059  -16.5058
            11  C8x C    23.6999  -20.7159
            12  O5x O    29.6735  -20.0152
            13  N1c N    22.4912  -17.2007
            14  C1b C    21.2767  -16.5058
            15  C1b C    22.4912  -18.5963
            16  C1b C    20.0620  -17.2007
            17  C1b C    21.2767  -19.2970
            18  C1a C    18.8533  -16.5058
            19  C1a C    21.2767  -20.6925
            20  X   Cl   32.6749  -19.9798
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7   9 1
            20    8  11 2
///
ENTRY       D00785                      Drug
NAME        Selegiline hydrochloride (JAN/USP);
            Eldepryl (TN)
FORMULA     C13H17N. HCl
EXACT_MASS  223.1128
MOL_WEIGHT  223.7417
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1169
            ATC code: N04BD01
            Chemical structure group: DG00864
            Product (DG00864): D03731<US> D00785<JP/US>
EFFICACY    Antiparkinsonian, Antidyskinetic, Monoamine oxidase B (MAO-B) inhibitor
  DISEASE   Parkinson disease [DS:H00057]
COMMENT     Antiparkinsonian in combination with levodopa/carbidopa
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: CYP2B6 [HSA:1555], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]; CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 14611-52-0
            PubChem: 7847850
            ChEBI: 9087
            LigandBox: D00785
            NIKKAJI: J417.609J
ATOM        15
            1   C8y C    20.0190  -16.4906
            2   C1b C    21.2208  -15.7904
            3   C8x C    20.0190  -17.8909
            4   C8x C    18.8113  -15.7904
            5   C1c C    22.4345  -16.4789
            6   C8x C    18.8113  -18.5968
            7   C8x C    17.5918  -16.4906
            8   N1c N    22.4402  -17.8849
            9   C1a C    23.6480  -15.7787
            10  C8x C    17.5918  -17.8909
            11  C1b C    23.6480  -18.5734
            12  C1a C    21.2151  -18.5734
            13  C3b C    24.8615  -17.8675
            14  C3a C    26.0764  -17.1787
            15  X   Cl   29.6041  -18.5267
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 3
            14    7  10 2
///
ENTRY       D00786                      Drug
NAME        Tolcapone (JAN/USP/INN);
            Tasmar (TN)
FORMULA     C14H11NO5
EXACT_MASS  273.0637
MOL_WEIGHT  273.2408
CLASS       Neuropsychiatric agent
             DG01497  Catechol O-methyltransferase inhibitor
             DG01967  Antiparkinson agent
              DG02909  COMT inhibitor
REMARK      Same as: C07949
            ATC code: N04BX01
            Product: D00786<US>
EFFICACY    Antiparkinsonian, COMT inhibitor
  DISEASE   Idiopathic Parkinson disease [DS:H01600]
            Parkinson disease [DS:H00057]
COMMENT     Nitrocatechols
TARGET      COMT [HSA:1312] [KO:K00545]
INTERACTION Enzyme inhibition: COMT [HSA:1312]
DBLINKS     CAS: 134308-13-7
            PubChem: 7847851
            ChEBI: 63630
            PDB-CCD: TCW
            LigandBox: D00786
            NIKKAJI: J459.846F
ATOM        20
            1   C8x C     9.9400   -9.8000
            2   C8y C     9.9400  -11.2000
            3   C8x C    11.1524  -11.9000
            4   C8x C    12.3649  -11.2000
            5   C8y C    12.3649   -9.8000
            6   C8x C    11.1524   -9.1000
            7   C8x C    14.7897  -11.2000
            8   C8y C    14.7897   -9.8000
            9   C5a C    13.5773   -9.1000
            10  C8y C    16.0022  -11.9000
            11  C8y C    17.2146  -11.2000
            12  C8y C    17.2146   -9.8000
            13  C8x C    16.0022   -9.1000
            14  C1a C     8.7276  -11.9000
            15  O5a O    13.5773   -7.7000
            16  O1a O    16.0022  -13.2997
            17  O1a O    18.4311  -11.9023
            18  N2b N    18.4311   -9.0977 #+
            19  O3a O    19.6286   -9.7892 #-
            20  O3a O    18.4311   -7.7002
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 2
            17   10  16 1
            18   11  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2
///
ENTRY       D00787                      Drug
NAME        Trihexyphenidyl hydrochloride (JP18/USP);
            Artane (TN)
FORMULA     C20H31NO. HCl
EXACT_MASS  337.2172
MOL_WEIGHT  337.9272
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: N04AA01
            Chemical structure group: DG00851
            Product (DG00851): D00787<JP/US>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
  DISEASE   Parkinsonism [DS:H01600]
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 52-49-3
            PubChem: 7847852
            ChEBI: 9721
            LigandBox: D00787
            NIKKAJI: J231.242E
ATOM        23
            1   X   Cl   29.1405  -19.5417
            2   C8x C    27.3218  -23.9734
            3   C8x C    28.5397  -23.2839
            4   C8x C    28.5626  -21.9039
            5   C8x C    27.3331  -21.1525
            6   C8y C    26.1151  -21.8421
            7   C8x C    26.1268  -23.2830
            8   C1x C    26.1608  -19.0821
            9   C1y C    24.9429  -19.7716
            10  C1d C    24.9201  -21.1516
            11  C1x C    26.1492  -17.6412
            12  C1x C    24.9542  -16.9507
            13  C1x C    23.7362  -17.6402
            14  C1x C    23.7134  -19.0202
            15  C1b C    23.7021  -21.8411
            16  C1b C    22.5071  -21.1507
            17  N1y N    21.2892  -21.8402
            18  C1x C    20.0831  -21.1302
            19  C1x C    18.8651  -21.8198
            20  C1x C    18.8533  -23.2193
            21  C1x C    20.0594  -23.9292
            22  C1x C    21.2773  -23.2397
            23  O1a O    26.1325  -20.4516
BOND        24
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   10  23 1
///
ENTRY       D00788                      Drug
NAME        Acetophenazine maleate (USAN);
            Tindal (TN)
FORMULA     C23H29N3O2S. (C4H4O4)2
EXACT_MASS  643.22
MOL_WEIGHT  643.7046
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB07
            Chemical structure group: DG00878
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD1 [HSA:1812] [KO:K04144]
INTERACTION  
DBLINKS     CAS: 5714-00-1
            PubChem: 7847853
            ChEBI: 2402
            LigandBox: D00788
            NIKKAJI: J349.759C
ATOM        45
            1   C8y C    15.9267  -18.6106
            2   N1y N    14.7166  -17.9089
            3   C8y C    15.9846  -20.0083
            4   C8x C    17.1366  -17.9210
            5   C8y C    13.4946  -18.6047
            6   C1b C    14.7106  -16.4993
            7   S2x S    14.7045  -20.7101
            8   C8x C    17.1185  -20.7222
            9   C8y C    18.3467  -18.6349
            10  C8y C    13.4885  -20.0083
            11  C8x C    12.2905  -17.9089
            12  C1b C    15.9267  -15.8096
            13  C8x C    18.3346  -20.0325
            14  C5a C    19.5566  -17.9271
            15  C8x C    12.2845  -20.7039
            16  C8x C    11.0624  -18.6047
            17  C1b C    15.9267  -14.4060
            18  C1a C    20.7605  -18.6228
            19  O5a O    19.5506  -16.5295
            20  C8x C    11.0624  -20.0083
            21  N1y N    17.1245  -13.7042
            22  C1x C    18.3467  -14.4060
            23  C1x C    17.1245  -12.3066
            24  C1x C    19.5566  -13.7042
            25  C1x C    18.3405  -11.6048
            26  N1y N    19.5566  -12.3006
            27  C1b C    20.7605  -11.6048
            28  C1b C    21.9765  -12.2945
            29  O1a O    23.1866  -11.6048
            30  C2b C    30.7057  -16.0108
            31  C2b C    29.0661  -16.0169
            32  C6a C    31.3833  -17.1905
            33  C6a C    28.3945  -17.2026
            34  O6a O    30.7117  -18.3704
            35  O6a O    32.7506  -17.2546
            36  O6a O    27.0334  -17.2026
            37  O6a O    29.0842  -18.3764
            38  C2b C    30.7057  -16.0108
            39  C2b C    29.0661  -16.0169
            40  C6a C    28.3945  -17.2026
            41  O6a O    27.0334  -17.2026
            42  O6a O    29.0842  -18.3764
            43  C6a C    31.3833  -17.1905
            44  O6a O    30.7117  -18.3704
            45  O6a O    32.7506  -17.2546
BOND        46
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 2
            20   17  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    7  10 1
            30    9  13 1
            31   16  20 1
            32   25  26 1
            33   30  31 2
            34   30  32 1
            35   31  33 1
            36   32  34 1
            37   32  35 2
            38   33  36 1
            39   33  37 2
            40   38  39 2
            41   38  43 1
            42   39  40 1
            43   43  44 1
            44   43  45 2
            45   40  41 1
            46   40  42 2
BRACKET     1    25.2700  -19.9500   25.2700  -14.7000
            1    34.3700  -14.7000   34.3700  -19.9500
            1  2
  ORIGINAL  1   30  31  33  36  37  32  34  35
  REPEAT    1   38  39  40  41  42  43  44  45
///
ENTRY       D00789                      Drug
NAME        Chlorpromazine hydrochloride (JP18/USP);
            Sonazine (TN)
FORMULA     C17H19ClN2S. HCl
EXACT_MASS  354.0724
MOL_WEIGHT  355.3251
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG01491  Muscarinic cholinergic receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07952
            Therapeutic category: 1171
            ATC code: N05AA01
            Chemical structure group: DG00867
            Product (DG00867): D00789<JP/US> D04034<JP>
EFFICACY    Anti-emetic, Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Acute intermittent porphyria [DS:H00202 H01763]
            Tetanus [DS:H00337]
            Manic-depressive illness [DS:H01653]
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            DRD2 [HSA:1813] [KO:K04145]
            CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 69-09-0
            PubChem: 7847854
            ChEBI: 3649
            LigandBox: D00789
            NIKKAJI: J237.634B
ATOM        22
            1   C8x C    22.8265  -17.0415
            2   C8x C    22.8265  -18.4441
            3   C8x C    24.0411  -19.1454
            4   C8y C    25.2559  -18.4441
            5   C8y C    25.2559  -17.0415
            6   C8x C    24.0411  -16.3402
            7   S2x S    26.4706  -19.1454
            8   C8y C    27.6853  -18.4441
            9   C8y C    27.6853  -17.0415
            10  N4y N    26.4706  -16.3402
            11  C8x C    28.9001  -19.1454
            12  C8x C    30.1147  -18.4441
            13  C8y C    30.1147  -17.0415
            14  C8x C    28.9001  -16.3402
            15  C1b C    26.4706  -14.9375
            16  C1b C    27.6874  -14.2350
            17  C1b C    28.8861  -14.9273
            18  N1c N    30.0752  -14.2408
            19  C1a C    31.2689  -14.9303
            20  C1a C    30.0754  -12.8338
            21  X   Cl   31.3335  -16.3379
            22  X   Cl   34.2300  -17.7100
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       D00790                      Drug
NAME        Chlorprothixene (JAN/USAN/INN);
            Taractan (TN)
FORMULA     C18H18ClNS
EXACT_MASS  315.0848
MOL_WEIGHT  315.8602
REMARK      Same as: C07953
            ATC code: N05AF03
            Chemical structure group: DG00894
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 113-59-7
            PubChem: 7847855
            ChEBI: 3651 50931
            LigandBox: D00790
            NIKKAJI: J52.995H
ATOM        21
            1   C8x C    22.8268  -17.0417
            2   C8x C    22.8268  -18.4443
            3   C8x C    24.0414  -19.1456
            4   C8y C    25.2562  -18.4443
            5   C8y C    25.2562  -17.0417
            6   C8x C    24.0414  -16.3404
            7   S2x S    26.4709  -19.1456
            8   C8y C    27.6856  -18.4443
            9   C8y C    27.6856  -17.0417
            10  C8y C    26.4709  -16.3404
            11  C8x C    28.9005  -19.1456
            12  C8x C    30.1151  -18.4443
            13  C8y C    30.1151  -17.0417
            14  C8x C    28.9005  -16.3404
            15  C2b C    26.4709  -14.9377
            16  C1b C    27.6877  -14.2352
            17  C1b C    28.8865  -14.9275
            18  N1c N    30.0756  -14.2410
            19  C1a C    31.2693  -14.9305
            20  C1a C    30.0758  -12.8340
            21  X   Cl   31.3339  -16.3381
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       D00791                      Drug
NAME        Fluphenazine hydrochloride (JAN/USP);
            Prolixin (TN)
FORMULA     C22H26F3N3OS. 2HCl
EXACT_MASS  509.1282
MOL_WEIGHT  510.4434
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AB02
            Chemical structure group: DG00874
            Product (DG00874): D00791<US> D00793<JP/US> D02163<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivarives
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 146-56-5
            PubChem: 7847856
            ChEBI: 5126
            LigandBox: D00791
            NIKKAJI: J372.684C
ATOM        32
            1   C8y C    17.5906  -18.6799
            2   N1y N    18.8104  -17.9762
            3   C8y C    17.5906  -20.0874
            4   C8x C    16.3709  -17.9762
            5   C8y C    20.0771  -18.6799
            6   C1b C    18.8104  -16.5688
            7   S2x S    18.8104  -20.7441
            8   C8x C    16.3709  -20.7441
            9   C8x C    15.1981  -18.6799
            10  C8y C    20.0771  -20.0404
            11  C8x C    21.2969  -17.9762
            12  C1b C    20.0771  -15.8651
            13  C8x C    15.1981  -20.0404
            14  C8x C    21.2969  -20.7441
            15  C8y C    22.5166  -18.7269
            16  C1b C    20.0771  -14.4106
            17  C8x C    22.5166  -20.0404
            18  N1y N    21.2969  -13.7069
            19  C1x C    21.2969  -12.3464
            20  C1x C    22.4697  -14.4106
            21  C1x C    22.5166  -11.6427
            22  C1x C    23.7363  -13.7069
            23  N1y N    23.7363  -12.3464
            24  C1b C    25.0031  -11.6896
            25  C1d C    23.7377  -18.0443
            26  X   F    24.9535  -17.3633
            27  X   F    24.4615  -19.2609
            28  X   F    23.0559  -16.8714
            29  C1b C    26.2106  -12.4238
            30  O1a O    27.4410  -11.7503
            31  X   Cl   29.1469  -18.8393
            32  X   Cl   29.1469  -18.8393
BOND        33
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
            32   24  29 1
            33   29  30 1
BRACKET     1    27.6500  -19.5300   27.6500  -17.6400
            1    29.9600  -17.6400   29.9600  -19.5300
            1  2
  ORIGINAL  1   31
  REPEAT    1   32
///
ENTRY       D00792                      Drug
NAME        Fluphenazine enanthate (JP18/USP);
            Prolixin enanthate (TN)
FORMULA     C29H38F3N3O2S
EXACT_MASS  549.2637
MOL_WEIGHT  549.6911
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07955
            ATC code: N05AB02
            Chemical structure group: DG00874
            Product (DG00874): D00791<US> D00793<JP/US> D02163<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
            Active form of prodrug: Fluphenazine [DR:D07977]
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 2746-81-8
            PubChem: 7847857
            ChEBI: 5125
            LigandBox: D00792
            NIKKAJI: J7.903K
ATOM        38
            1   C8y C    13.8600  -17.5000
            2   C8y C    13.8600  -18.9000
            3   S2x S    15.0500  -19.6000
            4   C8y C    16.3100  -18.9000
            5   C8y C    16.3100  -17.5000
            6   N1y N    15.0500  -16.8000
            7   C8x C    17.5000  -19.6000
            8   C8x C    18.6900  -18.9000
            9   C8y C    18.6900  -17.5000
            10  C8x C    17.5000  -16.8000
            11  C8x C    12.6700  -16.8000
            12  C8x C    11.4100  -17.5000
            13  C8x C    11.4100  -18.9000
            14  C8x C    12.6700  -19.6000
            15  C1d C    19.8800  -16.8000
            16  X   F    21.0700  -16.1000
            17  X   F    20.5800  -17.9900
            18  X   F    19.1800  -15.6100
            19  C1b C    15.0500  -15.4000
            20  C1b C    16.2400  -14.7000
            21  C1b C    16.2400  -13.3000
            22  N1y N    17.4300  -12.6000
            23  C1x C    18.6900  -13.2300
            24  C1x C    19.8800  -12.5300
            25  N1y N    19.8800  -11.1300
            26  C1x C    18.6200  -10.4300
            27  C1x C    17.4300  -11.2000
            28  C1b C    21.1400  -10.4300
            29  C1b C    22.3300  -11.0600
            30  O7a O    23.5200  -10.3600
            31  C7a C    24.7800  -10.9900
            32  C1b C    25.9700  -10.2200
            33  O6a O    24.7800  -12.3900
            34  C1b C    27.2300  -10.9200
            35  C1b C    28.3500  -10.1500
            36  C1b C    29.6100  -10.7800
            37  C1b C    30.8000  -10.0100
            38  C1a C    32.0600  -10.7100
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    9  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    6  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
///
ENTRY       D00793                      Drug
NAME        Fluphenazine decanoate (JAN/USP);
            Prolixin decanoate (TN)
FORMULA     C32H44F3N3O2S
EXACT_MASS  591.3106
MOL_WEIGHT  591.7709
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07956
            Therapeutic category: 1172
            ATC code: N05AB02
            Chemical structure group: DG00874
            Product (DG00874): D00791<US> D00793<JP/US> D02163<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenics [DS:H01649]
COMMENT     Phenothiazine derivative
            Active form of prodrug: Fluphenazine [DR:D07977]
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 5002-47-1
            PubChem: 7847858
            ChEBI: 5124
            LigandBox: D00793
            NIKKAJI: J13.702B
ATOM        41
            1   C8y C    21.6455  -18.0808
            2   N1y N    22.8369  -17.3800
            3   C8y C    21.6455  -19.4824
            4   C8x C    20.4542  -17.3800
            5   C8y C    24.0983  -18.0808
            6   S2x S    22.8369  -20.1833
            7   C8x C    20.4542  -20.1833
            8   C8x C    19.1927  -18.0808
            9   C8y C    24.0983  -19.4824
            10  C8x C    25.2897  -17.3800
            11  C8x C    19.1927  -19.4824
            12  C8x C    25.2897  -20.1833
            13  C8y C    26.4811  -18.0808
            14  C8x C    26.4811  -19.4824
            15  C1d C    27.6724  -17.3800
            16  X   F    28.8638  -16.6792
            17  X   F    26.9716  -16.1887
            18  X   F    28.3733  -18.5714
            19  C1b C    22.8369  -15.9784
            20  C1b C    24.0283  -15.2776
            21  C1b C    24.0283  -13.8760
            22  N1y N    25.2196  -13.1752
            23  C1x C    25.2196  -11.7736
            24  C1x C    26.4110  -13.8760
            25  C1x C    26.4110  -11.0728
            26  C1x C    27.6724  -13.1752
            27  N1y N    27.6724  -11.7736
            28  C1b C    28.8638  -11.0728
            29  C1b C    30.0552  -11.7736
            30  O7a O    31.2466  -11.0728
            31  C7a C    32.5080  -11.7736
            32  C1b C    33.6994  -11.0728
            33  O6a O    32.5080  -13.1752
            34  C1b C    35.0307  -11.7736
            35  C1a C    36.3622  -11.0728
            36  C1b C    33.6994  -11.0728
            37  C1b C    35.0307  -11.7736
            38  C1b C    33.6994  -11.0728
            39  C1b C    35.0307  -11.7736
            40  C1b C    33.6994  -11.0728
            41  C1b C    35.0307  -11.7736
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  33 2
            35   26  27 1
            36   31  32 1
            37   32  34 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  35 1
BRACKET     1    33.3900  -12.4600   33.3900  -10.7800
            1    35.0700  -10.7800   35.0700  -12.4600
            1  4
  ORIGINAL  1   32  34
  REPEAT    1   36  37  38  39  40  41
///
ENTRY       D00794                      Drug
NAME        Loxapine succinate (USP);
            Loxitane (TN)
FORMULA     C18H18ClN3O. C4H6O4
EXACT_MASS  445.1404
MOL_WEIGHT  445.8961
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AH01
            Chemical structure group: DG00897
            Product (DG00897): D02340<US> D00794<US>
EFFICACY    Minor tranquilizer, Dopamine D2 receptor antagonist, Serotonin receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 27833-64-3
            PubChem: 7847859
            ChEBI: 6549
            LigandBox: D00794
            NIKKAJI: J262.621G
ATOM        31
            1   C6a C    38.6351  -18.6142
            2   C1b C    37.4213  -19.3202
            3   O6a O    39.8548  -19.3202
            4   O6a O    38.6351  -17.2194
            5   C1b C    36.2133  -18.6200
            6   C6a C    35.0053  -19.3260
            7   O6a O    33.7914  -18.6259
            8   O6a O    35.0053  -20.7208
            9   C2y C    28.7700  -17.5000
            10  C8y C    27.9300  -16.3800
            11  C8y C    28.2800  -15.0500
            12  O2x O    29.5400  -14.4900
            13  N2x N    30.1700  -17.5000
            14  C8y C    30.8000  -15.1200
            15  C8y C    31.0800  -16.4500
            16  C8x C    27.2300  -14.0700
            17  C8x C    25.9000  -14.4900
            18  C8y C    25.5500  -15.8200
            19  C8x C    26.6000  -16.8000
            20  C8x C    32.4100  -16.8700
            21  C8x C    33.4600  -15.9600
            22  C8x C    33.1800  -14.5600
            23  C8x C    31.8500  -14.1400
            24  X   Cl   24.2200  -16.2400
            25  N1y N    28.1400  -18.7600
            26  C1x C    26.7400  -18.7600
            27  C1x C    26.0400  -19.9500
            28  N1y N    26.7400  -21.2100
            29  C1x C    28.1400  -21.2100
            30  C1x C    28.8400  -19.9500
            31  C1a C    26.0400  -22.4000
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25   18  24 1
            26    9  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   25  30 1
            33   28  31 1
///
ENTRY       D00795                      Drug
NAME        Mesoridazine besylate (USP);
            Serentil (TN)
FORMULA     C21H26N2OS2. C6H6O3S
EXACT_MASS  544.1524
MOL_WEIGHT  544.749
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AC03
            Chemical structure group: DG00883
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 32672-69-8
            PubChem: 7847860
            ChEBI: 6781
            LigandBox: D00795
            NIKKAJI: J244.599I
ATOM        36
            1   C8y C    19.7654  -18.6424
            2   N1y N    20.9836  -17.9429
            3   C8y C    19.7595  -20.0415
            4   C8x C    18.5528  -17.9369
            5   C8y C    22.1962  -18.6481
            6   C1b C    20.9778  -16.5438
            7   S2x S    20.9721  -20.7467
            8   C8x C    18.5528  -20.7410
            9   C8x C    17.3404  -18.6424
            10  C8y C    22.1845  -20.0472
            11  C8x C    23.4145  -17.9603
            12  C1b C    22.1903  -15.8443
            13  C8x C    17.3404  -20.0415
            14  C8x C    23.3853  -20.7526
            15  C8y C    24.5453  -18.6715
            16  C1y C    22.1903  -14.4511
            17  C8x C    24.6036  -20.0705
            18  C1x C    20.9778  -13.7457
            19  N1y N    23.3969  -13.7457
            20  C1x C    20.9778  -12.3525
            21  C1x C    23.3969  -12.3525
            22  C1x C    22.1903  -11.6587
            23  S4a S    25.7665  -17.9630
            24  C1a C    26.9870  -18.6641
            25  O1d O    25.7634  -16.5900
            26  C1a C    24.5875  -14.4284
            27  C8y C    32.2139  -17.8152
            28  C8x C    30.9955  -18.5205
            29  C8x C    33.4263  -18.5205
            30  S4a S    32.2022  -16.4162
            31  C8x C    30.9955  -19.9255
            32  C8x C    33.4263  -19.9255
            33  O1d O    32.1906  -15.0114
            34  O1d O    30.7974  -16.4162
            35  O1d O    33.6013  -16.4162
            36  C8x C    32.2139  -20.6191
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  10 1
            23    9  13 1
            24   15  17 1
            25   21  22 1
            26   15  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1
            30   27  28 2
            31   27  29 1
            32   27  30 1
            33   28  31 1
            34   29  32 2
            35   30  33 1
            36   30  34 2
            37   30  35 2
            38   31  36 2
            39   32  36 1
///
ENTRY       D00796                      Drug
NAME        Molindone hydrochloride (USP);
            Moban (TN)
FORMULA     C16H24N2O2. HCl
EXACT_MASS  312.1605
MOL_WEIGHT  312.8349
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      ATC code: N05AE02
            Chemical structure group: DG00891
            Product (DG00891): D00796<US>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 15622-65-8
            PubChem: 7847861
            ChEBI: 6966
            LigandBox: D00796
            NIKKAJI: J327.476D
ATOM        21
            1   C8y C    30.2509  -16.4436
            2   C8y C    30.2509  -15.0378
            3   C8y C    28.9091  -16.8754
            4   C5x C    31.4699  -17.1495
            5   N4x N    28.9150  -14.6060
            6   C1x C    31.4699  -14.3436
            7   C8y C    28.0865  -15.7378
            8   C1b C    28.2033  -18.0828
            9   C1y C    32.6775  -16.4436
            10  O5x O    31.5225  -18.5553
            11  C1x C    32.6775  -15.0435
            12  C1a C    26.6808  -15.7261
            13  C1a C    26.8442  -18.4386
            14  C1b C    33.8850  -17.1436
            15  N1y N    35.0868  -16.4379
            16  C1x C    36.2943  -17.1319
            17  C1x C    35.0809  -15.0435
            18  C1x C    37.5018  -16.4262
            19  C1x C    36.2826  -14.3436
            20  O2x O    37.4959  -15.0378
            21  X   Cl   40.6517  -15.7204
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   7 1
            21    9  11 1
            22   19  20 1
///
ENTRY       D00797                      Drug
NAME        Promazine hydrochloride (USP);
            Sparine (TN)
FORMULA     C17H20N2S. HCl
EXACT_MASS  320.1114
MOL_WEIGHT  320.88
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA03
            Chemical structure group: DG00869
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 53-60-1
            PubChem: 7847862
            ChEBI: 8460
            LigandBox: D00797
            NIKKAJI: J231.247F
ATOM        21
            1   X   Cl   36.9353  -17.9239
            2   C8x C    26.7400  -17.2200
            3   C8x C    26.7400  -18.6200
            4   C8x C    27.9524  -19.3200
            5   C8y C    29.1649  -18.6200
            6   C8y C    29.1649  -17.2200
            7   C8x C    27.9524  -16.5200
            8   S2x S    30.3773  -19.3200
            9   C8y C    31.5897  -18.6200
            10  C8y C    31.5897  -17.2200
            11  N4y N    30.3773  -16.5200
            12  C8x C    32.8022  -19.3200
            13  C8x C    34.0146  -18.6200
            14  C8x C    34.0146  -17.2200
            15  C8x C    32.8022  -16.5200
            16  C1b C    30.3773  -15.1200
            17  C1b C    31.5918  -14.4188
            18  C1b C    32.7883  -15.1098
            19  N1c N    33.9751  -14.4246
            20  C1a C    35.1666  -15.1128
            21  C1a C    33.9753  -13.0202
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D00798                      Drug
NAME        Thioridazine hydrochloride (JP18/USP);
            Mellaril (TN)
FORMULA     C21H26N2S2. HCl
EXACT_MASS  406.1304
MOL_WEIGHT  407.0355
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AC02
            Chemical structure group: DG00882
            Product (DG00882): D00798<US>
EFFICACY    Antipsychotic, Sedative-hypnotic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 130-61-0
            PubChem: 7847863
            ChEBI: 48566
            LigandBox: D00798
            NIKKAJI: J237.878G
ATOM        26
            1   N1y N    23.5960  -17.9088
            2   C8y C    22.3761  -18.6092
            3   C8y C    24.8099  -18.6209
            4   C1b C    23.5901  -16.5080
            5   C8y C    22.3702  -20.0158
            6   C8x C    21.1679  -17.9029
            7   C8y C    24.7982  -20.0215
            8   C8x C    26.0298  -17.9262
            9   C1b C    24.8042  -15.8133
            10  S2x S    23.5843  -20.7162
            11  C8x C    21.1679  -20.7103
            12  C8x C    19.9480  -18.6092
            13  C8x C    26.0064  -20.7279
            14  C8y C    27.2322  -18.6442
            15  C1y C    24.8042  -14.4127
            16  C8x C    19.9480  -20.0158
            17  C8x C    27.2146  -20.0449
            18  N1y N    26.0181  -13.7123
            19  C1x C    23.5960  -13.7123
            20  C1x C    26.0181  -12.3172
            21  C1a C    27.2146  -14.4127
            22  C1x C    23.5960  -12.3172
            23  C1x C    24.8042  -11.6227
            24  S2a S    28.4627  -17.9562
            25  C1a C    29.7005  -18.6933
            26  X   Cl   33.2288  -18.0699
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7  10 1
            24   12  16 1
            25   14  17 1
            26   22  23 1
            27   14  24 1
            28   24  25 1
///
ENTRY       D00799                      Drug
NAME        Trifluoperazine hydrochloride (JAN/USP);
            Stelazine (TN)
FORMULA     C21H24F3N3S. 2HCl
EXACT_MASS  479.1177
MOL_WEIGHT  480.4175
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB06
            Chemical structure group: DG00877
            Product (DG00877): D00799<US>
EFFICACY    Antipsychotic, Sedative-hypnotic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 440-17-5
            PubChem: 7847864
            ChEBI: 9710
            LigandBox: D00799
            NIKKAJI: J371.962F
ATOM        30
            1   C8y C    20.9546  -18.6482
            2   N1y N    22.1730  -17.9486
            3   C8y C    20.9487  -20.0474
            4   C8x C    19.7478  -17.9427
            5   C8y C    23.3855  -18.6540
            6   C1b C    22.1730  -16.5437
            7   S2x S    22.1613  -20.7527
            8   C8x C    19.7478  -20.7470
            9   C8x C    18.5294  -18.6482
            10  C8y C    23.3739  -20.0531
            11  C8x C    24.5980  -17.9661
            12  C1b C    23.3798  -15.8499
            13  C8x C    18.5294  -20.0474
            14  C8x C    24.5749  -20.7586
            15  C8y C    25.8048  -18.6773
            16  C1b C    23.3798  -14.4567
            17  C8x C    25.8631  -20.0765
            18  N1y N    24.5865  -13.7512
            19  C1x C    25.7991  -14.4507
            20  C1x C    24.5865  -12.3520
            21  C1x C    27.0116  -13.7454
            22  C1x C    25.7991  -11.6526
            23  N1y N    27.0116  -12.3463
            24  C1a C    28.2243  -11.6409
            25  C1d C    27.0183  -17.9497
            26  X   F    28.2100  -17.2200
            27  X   F    27.7200  -19.1100
            28  X   F    26.3200  -16.7300
            29  X   Cl   31.6716  -18.2170
            30  X   Cl   31.6716  -18.2170
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25    9  13 1
            26   15  17 1
            27   22  23 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
BRACKET     1    30.2400  -18.9000   30.2400  -17.2200
            1    32.2700  -17.2200   32.2700  -18.9000
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D00800                      Drug
NAME        Triflupromazine hydrochloride (JAN/USP);
            Vesprin (TN)
FORMULA     C18H19F3N2S. HCl
EXACT_MASS  388.0988
MOL_WEIGHT  388.878
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA05
            Chemical structure group: DG00871
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1098-60-8
            PubChem: 7847865
            ChEBI: 9712
            LigandBox: D00800
            NIKKAJI: J349.680E
ATOM        25
            1   C8y C    21.4320  -18.2638
            2   N1y N    22.6508  -17.5641
            3   C8y C    21.4380  -19.6633
            4   C8x C    20.2250  -17.5641
            5   C8y C    23.8578  -18.2581
            6   C1b C    22.7149  -16.1646
            7   S2x S    22.6508  -20.3688
            8   C8x C    20.2250  -20.3688
            9   C8x C    19.0063  -18.2638
            10  C8y C    23.8519  -19.6576
            11  C8x C    25.0706  -17.5700
            12  C1b C    23.9219  -15.4591
            13  C8x C    19.0063  -19.6633
            14  C8x C    25.0590  -20.3631
            15  C8y C    26.2777  -18.2698
            16  C1b C    23.9219  -14.0655
            17  C8x C    26.2720  -19.6693
            18  N1c N    25.1349  -13.3658
            19  C1a C    25.1349  -11.9720
            20  C1a C    26.3477  -14.0655
            21  C1d C    27.4711  -17.5852
            22  X   F    28.6300  -16.8700
            23  X   F    28.1400  -18.7600
            24  X   F    26.7400  -16.3800
            25  X   Cl   32.6939  -18.1477
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7  10 1
            21    9  13 1
            22   15  17 1
            23   15  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
///
ENTRY       D00801                      Drug
NAME        Lithium carbonate (JP18/USP);
            Eskalith (TN);
            Lithobid (TN)
FORMULA     CO3. 2Li
EXACT_MASS  74.0168
MOL_WEIGHT  73.8909
REMARK      Same as: C07964
            Therapeutic category: 1179
            ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
  DISEASE   Bipolar disorder, manic episodes [DS:H01653]
INTERACTION  
DBLINKS     CAS: 554-13-2
            PubChem: 7847866
            ChEBI: 6504
            LigandBox: D00801
            NIKKAJI: J425A
ATOM        6
            1   C6a C    25.5499  -18.2626
            2   O6a O    25.5558  -16.8605
            3   O6a O    24.3347  -18.9579 #-
            4   O6a O    26.7592  -18.9637 #-
            5   Z   Li   24.4865  -21.1546 #+
            6   Z   Li   27.0339  -21.2949 #+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       D00802                      Drug
NAME        Bithionol (JAN/INN);
            Bithin (TN)
FORMULA     C12H6Cl4O2S
EXACT_MASS  353.8843
MOL_WEIGHT  356.0518
REMARK      Same as: C07967
            ATC code: D10AB01 P02BX01
            Chemical structure group: DG00432
EFFICACY    Anthelmintic
DBLINKS     CAS: 97-18-7
            PubChem: 7847867
            ChEBI: 3131
            PDB-CCD: B1T
            LigandBox: D00802
            NIKKAJI: J4.438E
ATOM        19
            1   C8y C    23.9182  -14.7799
            2   S2a S    25.1300  -14.0834
            3   C8y C    22.7124  -14.0774
            4   C8x C    23.9182  -16.1791
            5   C8y C    26.3418  -14.7799
            6   C8y C    21.4947  -14.7799
            7   O1a O    22.7124  -12.6784
            8   C8y C    22.7124  -16.8816
            9   C8y C    27.5535  -14.0834
            10  C8x C    26.3358  -16.1791
            11  C8x C    21.4947  -16.1791
            12  X   Cl   20.2829  -14.0774
            13  X   Cl   22.7124  -18.2806
            14  C8y C    28.7653  -14.7799
            15  O1a O    27.5535  -12.6784
            16  C8y C    27.5476  -16.8816
            17  C8x C    28.7653  -16.1849
            18  X   Cl   29.9771  -14.0834
            19  X   Cl   27.5476  -18.2806
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19    8  11 1
            20   16  17 2
///
ENTRY       D00803                      Drug
NAME        Diethylcarbamazine citrate (JP18/USP);
            Hetrazan (TN)
FORMULA     C10H21N3O. C6H8O7
EXACT_MASS  391.1955
MOL_WEIGHT  391.4168
REMARK      Therapeutic category: 6428
            ATC code: P02CB02
            Chemical structure group: DG01024
            Product (DG01024): D00803<JP>
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
DBLINKS     CAS: 1642-54-2
            PubChem: 7847868
            ChEBI: 4528
            LigandBox: D00803
            NIKKAJI: J237.545A
ATOM        27
            1   N1y N    16.7020  -17.1907
            2   C5a C    17.9163  -16.4960
            3   C1x C    16.7020  -18.5919
            4   C1x C    15.4993  -16.4960
            5   N1c N    19.1248  -17.1965
            6   O5a O    17.9163  -15.1006
            7   C1x C    15.4993  -19.2925
            8   C1x C    14.2850  -17.1907
            9   C1b C    19.1248  -18.5919
            10  C1b C    20.3275  -16.4960
            11  N1y N    14.2850  -18.5919
            12  C1a C    20.3275  -19.2925
            13  C1a C    21.5418  -17.1965
            14  C1a C    13.0707  -19.2925
            15  C1d C    28.7980  -16.8754
            16  C1b C    27.5895  -17.5701
            17  C1b C    30.0124  -17.5644
            18  C6a C    29.4928  -15.6553
            19  O1a O    28.0917  -15.6553
            20  C6a C    26.3810  -16.8812
            21  C6a C    30.0007  -18.9713
            22  O6a O    28.7806  -14.4351
            23  O6a O    30.8998  -15.6553
            24  O6a O    25.1608  -17.5818
            25  O6a O    26.3693  -15.4802
            26  O6a O    31.2150  -19.6778
            27  O6a O    28.7806  -19.6719
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8  11 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
///
ENTRY       D00804                      Drug
NAME        Ivermectin (JAN/USP/INN);
            Sklice (TN);
            Soolantra (TN);
            Stromectol (TN)
FORMULA     C47H71O14R
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 6429
            ATC code: D11AX22 P02CF01
            Product: D00804<JP/US>
EFFICACY    Antiparasitic
  DISEASE   Head lice infestation [DS:H01054]
            Strongyloidiasis of the intestinal tract [DS:H01100]
            Onchocerciasis [DS:H01043]
COMMENT     Avermectin derivative
            Ivermectin B1a (CAS 70161-11-4) (R = -CH3)
            Ivermectin B1b (CAS 70209-81-3) (R = -H)
TARGET      glutamate-gated chloride channel [KO:K05273]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 70288-86-7
            PubChem: 7847869
            ChEBI: 6078
            NIKKAJI: J529.802D
ATOM        62
            1   C1z C    25.2552  -13.5058
            2   C1x C    25.2552  -14.8922
            3   O2x O    24.0733  -12.8183
            4   C1x C    26.4609  -14.2051
            5   O2x O    25.2552  -12.1312
            6   C1y C    24.0493  -15.5796
            7   C1y C    22.8677  -13.4935
            8   C1x C    27.6547  -13.5176
            9   C1y C    26.4609  -11.4438
            10  C1x C    22.8558  -14.8681
            11  O7x O    24.0374  -16.9542
            12  C1x C    21.6739  -12.7941
            13  C1y C    27.6666  -12.1312
            14  C7x C    22.8316  -17.6173
            15  C2x C    20.4682  -13.4817
            16  C1a C    28.8604  -11.4438
            17  C1y C    22.8316  -18.9918
            18  C2y C    19.2744  -12.7941
            19  C1z C    21.6620  -19.6674
            20  C2x C    24.0133  -19.6792
            21  C1y C    18.0806  -13.4817
            22  C1a C    19.2744  -11.4077
            23  C1y C    21.6620  -21.0419
            24  C2y C    20.4682  -18.9676
            25  O1a O    21.6498  -18.1987
            26  C2y C    24.0133  -21.0419
            27  C1y C    18.0806  -14.8681
            28  O2x O    19.2625  -21.0419
            29  C1y C    22.8316  -21.7172
            30  C1x C    19.2625  -19.6674
            31  C2x C    20.4682  -17.6173
            32  C1a C    25.2189  -21.7291
            33  C2x C    19.2744  -15.5556
            34  O1a O    22.8194  -23.1036
            35  C2x C    19.2744  -16.9301
            36  O6a O    24.0437  -18.3170
            37  O2a O    16.8679  -12.7815
            38  C1y C    15.6551  -13.4817
            39  O2x O    15.6551  -14.8681
            40  C1a C    16.8679  -15.5683
            41  C1x C    14.4423  -12.7815
            42  C1y C    13.2295  -13.4817
            43  C1y C    13.2295  -14.8681
            44  C1y C    14.4423  -15.5683
            45  C1a C    14.4421  -16.9455
            46  O2a O    12.0374  -12.7939
            47  O2a O    12.0331  -15.5586
            48  C1y C    12.0330  -16.9455
            49  C1x C    10.8312  -17.6393
            50  C1y C    10.8311  -19.0397
            51  C1y C    12.0439  -19.7400
            52  C1y C    13.2457  -19.0462
            53  O2x O    13.2457  -17.6458
            54  C1a C    10.8237  -13.4950
            55  O1a O    12.0439  -21.1468
            56  C1a C    14.4527  -19.7431
            57  O2a O     9.6354  -19.7303
            58  C1a C     8.4532  -19.0480
            59  C1c C    26.4606  -10.0136
            60  C1a C    25.2561   -9.3185
            61  C1b C    27.6817   -9.3083
            62  R   R    28.8710   -9.9950
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1 #Up
            16   17  14 1 #Down
            17   15  18 2
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   26  32 1
            32   27  33 1
            33   29  34 1 #Up
            34   31  35 1
            35    7  10 1
            36    9  13 1
            37   26  29 1
            38   28  30 1
            39   33  35 2
            40   14  36 2
            41   21  37 1 #Down
            42   38  37 1 #Down
            43   38  39 1
            44   27  40 1 #Down
            45   38  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   39  44 1
            50   44  45 1 #Up
            51   42  46 1 #Up
            52   43  47 1 #Down
            53   48  47 1 #Down
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   48  53 1
            60   46  54 1
            61   51  55 1 #Down
            62   52  56 1 #Up
            63   50  57 1 #Up
            64   57  58 1
            65    9  59 1
            66   59  60 1 #Up
            67   59  61 1
            68   61  62 1
///
ENTRY       D00805                      Drug
NAME        Metrifonate (USP/INN);
            Trichlorfon (USAN)
FORMULA     C4H8Cl3O4P
EXACT_MASS  255.9226
MOL_WEIGHT  257.4367
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Same as: C07971
            ATC code: P02BB01
EFFICACY    Anthelmintic (veterinary), Acetylcholinesterase inhibitor
COMMENT     Organophosphorous compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
            butyrylcholinesterase (BChE) [KO:K01050]
INTERACTION  
DBLINKS     CAS: 52-68-6
            PubChem: 7847870
            ChEBI: 6908
            LigandBox: D00805
            NIKKAJI: J2.309D
ATOM        12
            1   C1c C    23.6267  -16.3786
            2   P1b P    22.2173  -16.3786
            3   C1d C    24.3225  -17.5892
            4   O1a O    24.3225  -15.1681
            5   O2b O    20.8138  -16.3786
            6   O2b O    22.2173  -17.7880
            7   O3b O    22.2173  -14.9751
            8   X   Cl   23.6267  -18.7998
            9   X   Cl   25.7203  -17.5892
            10  X   Cl   25.3109  -18.5774
            11  C1a C    20.1237  -15.1681
            12  C1a C    21.0068  -18.4838
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    5  11 1
            11    6  12 1
///
ENTRY       D00806                      Drug
NAME        Oxantel pamoate (USAN);
            Telopar (TN)
FORMULA     C23H16O6. C13H16N2O
EXACT_MASS  604.221
MOL_WEIGHT  604.6485
REMARK      ATC code: P02CC02
EFFICACY    Anthelmintic
COMMENT     Tetrahydropyrimidine derivative
DBLINKS     CAS: 68813-55-8
            PubChem: 7847871
            ChEBI: 7821
            LigandBox: D00806
            NIKKAJI: J311.395G
ATOM        45
            1   C8y C    22.0143  -17.7272
            2   C2b C    20.8081  -18.4206
            3   C8x C    22.0143  -16.3345
            4   C8x C    23.2147  -18.4265
            5   C2b C    19.5960  -17.7213
            6   C8y C    23.2206  -15.6411
            7   C8x C    24.4209  -17.7330
            8   C2y C    18.3898  -18.4089
            9   C8x C    24.4268  -16.3404
            10  O1a O    23.2263  -14.2483
            11  N1y N    18.3898  -19.8132
            12  N2x N    17.1835  -17.7156
            13  C1x C    17.1835  -20.5184
            14  C1a C    19.6076  -20.5184
            15  C1x C    15.9775  -18.4089
            16  C1x C    15.9775  -19.8132
            17  C8x C    27.0900  -18.8300
            18  C8x C    27.0900  -20.2300
            19  C8x C    28.3024  -20.9300
            20  C8x C    29.5149  -20.2300
            21  C8y C    29.5149  -18.8300
            22  C8y C    28.3024  -18.1300
            23  C8y C    30.7273  -18.1300
            24  C8y C    30.7273  -16.7300
            25  C8y C    29.5149  -16.0300
            26  C8x C    28.3024  -16.7300
            27  C1b C    32.6418  -18.9712
            28  C8y C    34.2583  -18.1402
            29  C8y C    35.4451  -18.8254
            30  C8y C    36.6575  -18.1253
            31  C8x C    36.6575  -16.7253
            32  C8y C    35.4706  -16.0402
            33  C8y C    34.2582  -16.7402
            34  C8x C    35.4451  -20.2254
            35  C8x C    36.6576  -20.9253
            36  C8x C    37.8700  -20.2253
            37  C8x C    37.8700  -18.8253
            38  C6a C    29.5149  -14.6302
            39  O6a O    30.7461  -13.9192
            40  O6a O    28.3213  -13.9410
            41  C6a C    35.4704  -14.6301
            42  O6a O    34.2726  -13.9387
            43  O6a O    36.6974  -13.9214
            44  O1a O    31.9418  -16.0288
            45  O1a O    33.0202  -16.0254
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16    7   9 2
            17   15  16 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   21  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   22  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   28  33 2
            37   29  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   30  37 1
            42   25  38 1
            43   38  39 2
            44   38  40 1
            45   32  41 1
            46   41  42 2
            47   41  43 1
            48   24  44 1
            49   33  45 1
///
ENTRY       D00807                      Drug
NAME        Piperazine (USP);
            Vermizine (TN)
FORMULA     C4H10N2
EXACT_MASS  86.0844
MOL_WEIGHT  86.1356
REMARK      Same as: C07973
            ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 110-85-0
            PubChem: 7847872
            ChEBI: 28568
            PDB-CCD: PZE
            LigandBox: D00807
            NIKKAJI: J1.981J
ATOM        6
            1   C1x C    20.0317  -16.6816
            2   C1x C    20.0317  -18.0785
            3   N1x N    21.2481  -15.9832
            4   N1x N    21.2481  -18.7827
            5   C1x C    22.4586  -16.6816
            6   C1x C    22.4586  -18.0785
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
///
ENTRY       D00808                      Drug
NAME        Suramin hexasodium (USAN);
            Bayer 205 (TN)
FORMULA     C51H34N6O23S6. 6Na
EXACT_MASS  1427.9386
MOL_WEIGHT  1429.1707
REMARK      ATC code: P01CX02
EFFICACY    Antineoplastic, Antiprotozoal
COMMENT     Treatment of African trypanosomiasis
DBLINKS     CAS: 129-46-4
            PubChem: 7847873
            ChEBI: 9364
            LigandBox: D00808
            NIKKAJI: J166.125F
ATOM        92
            1   C8y C    21.6796  -16.0120
            2   C8y C    20.4864  -15.3353
            3   C8y C    22.8725  -15.3175
            4   C8y C    21.6884  -17.4009
            5   C8y C    20.4774  -13.9464
            6   C8x C    19.2933  -16.0296
            7   N1b N    24.0744  -16.0120
            8   C8x C    22.8725  -13.9374
            9   C8x C    20.4952  -18.1042
            10  S4a S    22.8815  -18.0952
            11  C8x C    21.6705  -13.2428
            12  S4a S    19.2755  -13.2428
            13  C8y C    19.3023  -17.4097
            14  C5a C    25.2854  -15.3084
            15  O1d O    22.1870  -19.2883 #-
            16  O1d O    23.5670  -16.8933
            17  O1d O    24.0744  -18.7988
            18  O1d O    18.0736  -12.5573 #-
            19  S4a S    18.1001  -18.1130
            20  C8y C    26.4517  -15.9852
            21  O5a O    25.2766  -13.9286
            22  O1d O    17.3880  -16.9111
            23  O1d O    16.8982  -18.8076
            24  O1d O    18.7769  -19.3061 #-
            25  C8x C    26.4695  -17.3384
            26  C8x C    27.6179  -15.2996
            27  C8y C    27.6179  -17.9973
            28  C8x C    28.7933  -15.9764
            29  N1b N    27.6270  -19.3508
            30  C8y C    28.7933  -17.3296
            31  C5a C    26.4695  -20.0363
            32  C1a C    29.9686  -17.9973
            33  C8y C    26.4695  -21.3896
            34  O5a O    25.2941  -19.3596
            35  C8x C    27.6448  -22.0485
            36  C8x C    25.3032  -22.0485
            37  C8y C    27.6448  -23.4108
            38  C8x C    25.2941  -23.4108
            39  N1b N    29.0387  -24.1585
            40  C8x C    26.4695  -24.1051
            41  C5a C    30.7631  -23.5239
            42  N1b N    32.4074  -24.0493
            43  O5a O    30.7631  -22.1707
            44  C8y C    33.9718  -23.3904
            45  C8x C    33.9718  -22.0460
            46  C8x C    35.1649  -24.0672
            47  C8y C    35.1471  -21.3692
            48  C8x C    36.3134  -23.3904
            49  C5a C    35.1380  -20.0160
            50  C8x C    36.3134  -22.0460
            51  N1b N    33.9452  -19.3305
            52  O5a O    36.2956  -19.3305
            53  C8y C    33.9452  -17.9860
            54  C8x C    35.1293  -17.3271
            55  C8y C    32.7698  -17.3449
            56  C8y C    35.1202  -15.9739
            57  C8x C    32.7610  -15.9826
            58  C1a C    31.6123  -18.0216
            59  C5a C    36.2777  -15.2793
            60  C8x C    33.9273  -15.2971
            61  N1b N    37.4797  -15.9648
            62  O5a O    36.2599  -13.8992
            63  C8y C    38.6728  -15.2527
            64  C8y C    39.8569  -15.9648
            65  C8x C    38.6728  -13.8726
            66  C8y C    41.0588  -15.2705
            67  C8y C    39.8569  -17.3449
            68  C8x C    39.8747  -13.1959
            69  C8y C    41.0679  -13.8814
            70  C8x C    42.2520  -15.9739
            71  C8x C    41.0501  -18.0395
            72  S4a S    38.6640  -18.0304
            73  S4a S    42.2698  -13.1959
            74  C8y C    42.3132  -17.3539
            75  O1d O    37.9873  -16.8285
            76  O1d O    37.4619  -18.7250
            77  O1d O    39.3762  -19.2236 #-
            78  O1d O    43.4896  -12.4925 #-
            79  S4a S    43.4539  -18.0482
            80  O1d O    42.7418  -19.2414 #-
            81  O1d O    44.1307  -16.8463
            82  O1d O    44.6471  -18.7428
            83  O1d O    19.9749  -12.0323
            84  O1d O    18.5744  -14.4562
            85  O1d O    42.9837  -14.4403
            86  O1d O    41.5904  -12.0116
            87  Z   Na   16.1050  -12.5462 #+
            88  Z   Na   18.4875  -20.3777 #+
            89  Z   Na   21.7678  -20.4525 #+
            90  Z   Na   39.2678  -20.5139 #+
            91  Z   Na   42.6447  -20.3476 #+
            92  Z   Na   44.9231  -12.4800 #+
BOND        93
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   10  17 2
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   19  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 1
            29   27  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 2
            34   33  35 2
            35   33  36 1
            36   35  37 1
            37   36  38 2
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 2
            47   46  48 1
            48   47  49 1
            49   47  50 1
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   55  58 1
            58   56  59 1
            59   56  60 2
            60   59  61 1
            61   59  62 2
            62   61  63 1
            63   63  64 1
            64   63  65 2
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   66  69 1
            69   66  70 1
            70   67  71 2
            71   67  72 1
            72   69  73 1
            73   70  74 2
            74   72  75 2
            75   72  76 2
            76   72  77 1
            77   73  78 1
            78   74  79 1
            79   79  80 1
            80   79  81 2
            81   79  82 2
            82    8  11 1
            83    9  13 1
            84   28  30 1
            85   38  40 1
            86   48  50 2
            87   57  60 1
            88   68  69 2
            89   71  74 1
            90   12  83 2
            91   12  84 2
            92   73  85 2
            93   73  86 2
///
ENTRY       D00809                      Drug
NAME        Amitriptyline hydrochloride (JP18/USP);
            Elavil (TN)
FORMULA     C20H23N. HCl
EXACT_MASS  313.1597
MOL_WEIGHT  313.8643
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AA09
            Chemical structure group: DG00934
            Product (DG00934): D00809<JP/US>
            Product (mixture): D10207<US> D10294<US>
EFFICACY    Antidepressant
  DISEASE   Depression [DS:H01646]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 549-18-8
            PubChem: 7847874
            ChEBI: 2667
            LigandBox: D00809
            NIKKAJI: J375.855I
ATOM        22
            1   C1x C    22.3053  -18.3173
            2   C8y C    21.4609  -17.2047
            3   C8y C    21.7970  -15.8442
            4   C2y C    23.0615  -15.2645
            5   C1x C    23.7149  -18.3426
            6   C8y C    24.3184  -15.8885
            7   C8y C    24.6057  -17.2610
            8   C8x C    20.7871  -14.8731
            9   C8x C    19.4414  -15.2623
            10  C8x C    19.1053  -16.6228
            11  C8x C    20.1152  -17.5936
            12  C8x C    25.9405  -17.6993
            13  C8x C    26.9876  -16.7623
            14  C8x C    26.7005  -15.3898
            15  C8x C    25.3654  -14.9515
            16  C2b C    23.0132  -13.8858
            17  C1b C    24.2405  -13.2028
            18  C1b C    25.4121  -13.9042
            19  N1c N    26.6376  -13.2223
            20  C1a C    27.8757  -13.9629
            21  C1a C    26.6597  -11.8503
            22  X   Cl   29.9627  -16.4829
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D00810                      Drug
NAME        Choline salicylate (JAN/USAN/INN);
            Arthropan (TN)
FORMULA     C7H5O3. C5H14NO
EXACT_MASS  241.1314
MOL_WEIGHT  241.2836
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA03
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 2016-36-6
            PubChem: 7847875
            ChEBI: 3668
            LigandBox: D00810
            NIKKAJI: J220.091K
ATOM        17
            1   C8y C    22.3307  -15.6391
            2   C8y C    23.5378  -16.3332
            3   C8x C    21.1118  -16.3332
            4   C6a C    22.3365  -14.2337
            5   C8x C    23.5378  -17.7386
            6   O1a O    24.7509  -15.6391
            7   C8x C    21.1118  -17.7386
            8   O6a O    21.1176  -13.5279
            9   O6a O    23.5437  -13.5338 #-
            10  C8x C    22.3307  -18.4442
            11  C1a C    28.0702  -16.1704
            12  N1d N    29.2826  -15.4703 #+
            13  C1b C    30.4951  -16.1704
            14  C1b C    31.7076  -15.4703
            15  O1a O    32.9200  -16.1704
            16  C1a C    29.2826  -14.0705
            17  C1a C    29.2826  -16.8704
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   12  16 1
            16   12  17 1
///
ENTRY       D00811                      Drug
NAME        Clomipramine hydrochloride (JP18/USP);
            Anafranil (TN)
FORMULA     C19H23ClN2. HCl
EXACT_MASS  350.1317
MOL_WEIGHT  351.3133
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1174 1179
            ATC code: N06AA04
            Chemical structure group: DG00929
            Product (DG00929): D00811<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Obsessive-compulsive disorder [DS:H01450]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 17321-77-6
            PubChem: 7847876
            ChEBI: 3755
            LigandBox: D00811
            NIKKAJI: J290.331H
ATOM        23
            1   C1x C    18.7534  -14.2894
            2   C8y C    17.9113  -13.1798
            3   C8y C    18.2465  -11.8230
            4   N1y N    19.5075  -11.2449
            5   C1x C    20.1592  -14.3146
            6   C8y C    20.7611  -11.8672
            7   C8y C    21.0476  -13.2359
            8   C8x C    17.2394  -10.8546
            9   C8y C    15.8974  -11.2427
            10  C8x C    15.5622  -12.5995
            11  C8x C    16.5693  -13.5676
            12  C8x C    22.3788  -13.6730
            13  C8x C    23.4230  -12.7386
            14  C8x C    23.1366  -11.3699
            15  C8x C    21.8052  -10.9328
            16  X   Cl   14.8980  -10.2821
            17  C1b C    19.5292   -9.8700
            18  C1b C    20.7532   -9.1889
            19  C1b C    21.9216   -9.8884
            20  N1c N    23.1437   -9.2083
            21  C1a C    24.3784   -9.9469
            22  C1a C    23.1657   -7.8400
            23  X   Cl   26.3900  -12.4600
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    9  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D00812                      Drug
NAME        Desipramine hydrochloride (JAN/USP);
            Norpramin (TN)
FORMULA     C18H22N2. HCl
EXACT_MASS  302.155
MOL_WEIGHT  302.8416
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA01
            Chemical structure group: DG00927
            Product (DG00927): D00812<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Depression [DS:H01646]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 58-28-6
            PubChem: 7847877
            ChEBI: 4449
            LigandBox: D00812
            NIKKAJI: J231.274C
ATOM        21
            1   C1x C    12.5108  -18.1831
            2   C8y C    11.6661  -17.0701
            3   C8y C    12.0023  -15.7092
            4   N1y N    13.2672  -15.1293
            5   C1x C    13.9209  -18.2084
            6   C8y C    14.5246  -15.7535
            7   C8y C    14.8120  -17.1264
            8   C8x C    10.9921  -14.7378
            9   C8x C     9.6460  -15.1271
            10  C8x C     9.3098  -16.4880
            11  C8x C    10.3200  -17.4591
            12  C8x C    16.1472  -17.5648
            13  C8x C    17.1946  -16.6276
            14  C8x C    16.9074  -15.2547
            15  C8x C    15.5719  -14.8162
            16  C1b C    13.2889  -13.7502
            17  C1b C    14.5167  -13.0670
            18  C1b C    15.6886  -13.7686
            19  N1b N    16.9145  -13.0865
            20  C1a C    18.1530  -13.8273
            21  X   Cl   20.1707  -16.3481
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       D00813                      Drug
NAME        Ketorolac tromethamine (USP);
            Acular (TN);
            Toradol (TN)
FORMULA     C15H13NO3. C4H11NO3
EXACT_MASS  376.1634
MOL_WEIGHT  376.4037
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB15 S01BC05
            Chemical structure group: DG00751
            Product (DG00751): D00813<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Non-steroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 74103-07-4
            PubChem: 7847878
            ChEBI: 6130
            LigandBox: D00813
            NIKKAJI: J363.314D
ATOM        27
            1   N4y N    19.2154  -20.8285
            2   C8y C    20.3375  -21.6701
            3   C8y C    18.0933  -21.6701
            4   C1x C    19.6362  -19.4961
            5   C1y C    21.5297  -20.8285
            6   C8x C    19.9167  -23.0025
            7   C5a C    16.9011  -20.9688
            8   C8x C    18.5141  -23.0025
            9   C1x C    21.0388  -19.4961
            10  C6a C    22.7219  -21.5298
            11  C8y C    15.6388  -21.6701
            12  O5a O    16.9011  -19.5662
            13  O6a O    23.9141  -20.8285
            14  O6a O    22.7219  -22.9324
            15  C8x C    15.6388  -23.0726
            16  C8x C    14.4466  -20.9688
            17  C8x C    14.4466  -23.7739
            18  C8x C    13.2544  -21.6701
            19  C8x C    13.2544  -23.0726
            20  C1d C    28.9634  -21.5999
            21  C1b C    27.7010  -20.8986
            22  C1b C    30.1556  -20.8986
            23  C1b C    28.9634  -23.0025
            24  N1a N    28.9634  -20.1973
            25  O1a O    26.5088  -21.5999
            26  O1a O    31.3478  -21.5999
            27  O1a O    30.1556  -23.7038
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    5   9 1
            20    6   8 1
            21   18  19 1
            22   20  21 1
            23   20  22 1
            24   20  23 1
            25   20  24 1
            26   21  25 1
            27   22  26 1
            28   23  27 1
///
ENTRY       D00814                      Drug
NAME        Doxepin hydrochloride (USP);
            Sinequan (TN);
            Zonalon (TN)
FORMULA     C19H21NO. HCl
EXACT_MASS  315.139
MOL_WEIGHT  315.8371
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: D04AX01 N06AA12
            Chemical structure group: DG00937
            Product (DG00937): D00814<US>
EFFICACY    Antidepressant, H1 receptor antagonist, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Atopic dermatitis [DS:H01358]
            Insomnia [DS:H01609]
TARGET      HRH1 [HSA:3269] [KO:K04149]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1229-29-4
            PubChem: 7847879
            ChEBI: 4711
            LigandBox: D00814
            NIKKAJI: J349.695C
ATOM        22
            1   X   Cl   20.8859  -12.9993
            2   C1x C    16.9400  -18.6200
            3   C8y C    16.1000  -17.5000
            4   C8y C    16.4500  -16.1700
            5   C2y C    17.7100  -15.6100
            6   O2x O    18.3400  -18.6200
            7   C8y C    18.9700  -16.2400
            8   C8y C    19.2500  -17.5700
            9   C8x C    15.4700  -15.1900
            10  C8x C    14.0700  -15.6100
            11  C8x C    13.7900  -16.9400
            12  C8x C    14.7700  -17.9200
            13  C8x C    20.5800  -17.9900
            14  C8x C    21.6300  -17.0800
            15  C8x C    21.3500  -15.7500
            16  C8x C    20.0200  -15.2600
            17  C2b C    17.7100  -14.1400
            18  C1b C    16.4500  -13.4400
            19  C1b C    15.2600  -14.1400
            20  N1c N    14.0700  -13.4400
            21  C1a C    12.8800  -14.1400
            22  C1a C    14.0700  -12.0400
BOND        23
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    8  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    7  16 2
            18    5  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
///
ENTRY       D00815                      Drug
NAME        Imipramine hydrochloride (JP18/USP);
            Tofranil (TN)
FORMULA     C19H24N2. HCl
EXACT_MASS  316.1706
MOL_WEIGHT  316.8682
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07982
            Therapeutic category: 1174
            ATC code: N06AA02
            Chemical structure group: DG00928
            Product (DG00928): D00815<JP/US> D08071<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Depression [DS:H01646]
COMMENT     Active form of prodrug: Desipramine [DR:D07791]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 113-52-0
            PubChem: 7847880
            ChEBI: 5882
            LigandBox: D00815
            NIKKAJI: J243.988C
ATOM        22
            1   C1x C    12.8734  -13.8694
            2   C8y C    12.0313  -12.7598
            3   C8y C    12.3665  -11.4030
            4   N1y N    13.6275  -10.8249
            5   C1x C    14.2792  -13.8946
            6   C8y C    14.8811  -11.4472
            7   C8y C    15.1676  -12.8159
            8   C8x C    11.3594  -10.4346
            9   C8x C    10.0174  -10.8227
            10  C8x C     9.6822  -12.1795
            11  C8x C    10.6893  -13.1476
            12  C8x C    16.4988  -13.2530
            13  C8x C    17.5430  -12.3186
            14  C8x C    17.2566  -10.9499
            15  C8x C    15.9252  -10.5128
            16  C1b C    13.6492   -9.4500
            17  C1b C    14.8732   -8.7689
            18  C1b C    16.0416   -9.4684
            19  N1c N    17.2637   -8.7883
            20  C1a C    18.4984   -9.5269
            21  C1a C    17.2857   -7.4200
            22  X   Cl   20.1600  -11.7600
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D00816                      Drug
NAME        Nortriptyline hydrochloride (JP18/USP/INN);
            Pamelor (TN)
FORMULA     C19H21N. HCl
EXACT_MASS  299.1441
MOL_WEIGHT  299.8377
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AA10
            Chemical structure group: DG00935
            Product (DG00935): D00816<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Depression [DS:H01646]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 894-71-3
            PubChem: 7847881
            ChEBI: 7641
            LigandBox: D00816
            NIKKAJI: J358.588C
ATOM        21
            1   C1x C    11.2452  -10.4773
            2   C8y C    10.4008   -9.3647
            3   C8y C    10.7369   -8.0042
            4   C2y C    12.0014   -7.4245
            5   C1x C    12.6548  -10.5026
            6   C8y C    13.2583   -8.0485
            7   C8y C    13.5456   -9.4210
            8   C8x C     9.7270   -7.0331
            9   C8x C     8.3814   -7.4223
            10  C8x C     8.0453   -8.7828
            11  C8x C     9.0551   -9.7536
            12  C8x C    14.8804   -9.8593
            13  C8x C    15.9275   -8.9223
            14  C8x C    15.6404   -7.5498
            15  C8x C    14.3053   -7.1115
            16  C2b C    11.9531   -6.0458
            17  C1b C    13.1804   -5.3628
            18  C1b C    14.3520   -6.0642
            19  N1b N    15.5775   -5.3823
            20  C1a C    16.8156   -6.1229
            21  X   Cl   18.9026   -8.6429
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       D00817                      Drug
NAME        Bupropion hydrochloride (JAN/USP);
            Wellbutrin (TN);
            Zyban (TN)
FORMULA     C13H18ClNO. HCl
EXACT_MASS  275.0844
MOL_WEIGHT  276.2021
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      ATC code: N06AX12
            Chemical structure group: DG00957
            Product (DG00957): D00817<US> D07938<US>
            Product (mixture): D10751<US>
EFFICACY    Antidepressant, Noradrenalin and dopamine reuptake inhibitor
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 31677-93-7
            PubChem: 7847882
            ChEBI: 3220
            LigandBox: D00817
            NIKKAJI: J280.800E
ATOM        17
            1   C8y C    15.4700  -16.1700
            2   C5a C    16.7300  -15.4700
            3   C8x C    14.2800  -15.4700
            4   C8x C    15.4700  -17.5700
            5   C1c C    17.9200  -16.1700
            6   O5a O    16.7300  -14.0700
            7   C8y C    13.0900  -16.1700
            8   C8x C    14.2800  -18.2700
            9   N1b N    19.1100  -15.4700
            10  C1a C    17.9200  -17.5700
            11  C8x C    13.0900  -17.5700
            12  X   Cl   11.9000  -15.4700
            13  C1d C    20.3700  -16.1700
            14  C1a C    21.5600  -15.4700
            15  C1a C    20.3700  -17.5700
            16  C1a C    21.5600  -16.9400
            17  X   Cl   25.3400  -15.4700
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1
///
ENTRY       D00818                      Drug
NAME        Maprotiline hydrochloride (JP18/USP);
            Ludiomil (TN)
FORMULA     C20H23N. HCl
EXACT_MASS  313.1597
MOL_WEIGHT  313.8643
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01729  Tetracyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AA21
            Chemical structure group: DG00941
            Product (DG00941): D00818<JP>
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 10347-81-6
            PubChem: 7847883
            ChEBI: 6691
            LigandBox: D00818
            NIKKAJI: J245.033J
ATOM        22
            1   X   Cl   29.2600  -16.5200
            2   C1x C    20.3000  -16.7300
            3   C1x C    20.3000  -17.8500
            4   C1z C    19.8100  -15.8200
            5   C8y C    18.5500  -16.5200
            6   C8y C    21.0700  -16.5200
            7   C1b C    19.8100  -14.3500
            8   C8y C    18.5500  -17.9200
            9   C8x C    17.3600  -15.7500
            10  C8y C    21.0700  -17.9900
            11  C8x C    22.3300  -15.8200
            12  C1b C    21.0700  -13.6500
            13  C1y C    19.8100  -18.6900
            14  C8x C    17.2900  -18.6200
            15  C8x C    16.1000  -16.4500
            16  C8x C    22.2600  -18.6900
            17  C8x C    23.5200  -16.5900
            18  C1b C    22.2600  -14.4200
            19  C8x C    16.1000  -17.9200
            20  C8x C    23.5200  -17.9900
            21  N1b N    23.5200  -13.7200
            22  C1a C    24.7800  -14.4200
BOND        24
            1     2   3 1
            2     4   5 1
            3     4   6 1
            4     4   7 1
            5     5   8 1
            6     5   9 2
            7     6  10 2
            8     6  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 2
            12    9  15 1
            13   10  16 1
            14   11  17 2
            15   12  18 1
            16   14  19 1
            17   16  20 2
            18   18  21 1
            19   21  22 1
            20   10  13 1
            21   15  19 2
            22   17  20 1
            23    3  13 1
            24    2   4 1
///
ENTRY       D00819                      Drug
NAME        Nefazodone hydrochloride (USP);
            Serzone (TN)
FORMULA     C25H32ClN5O2. HCl
EXACT_MASS  505.2011
MOL_WEIGHT  506.4678
REMARK      ATC code: N06AX06
            Chemical structure group: DG00953
            Product (DG00953): D00819<US>
EFFICACY    Antidepressant
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     Phenylpiperazine derivative
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 82752-99-6
            PubChem: 7847884
            ChEBI: 7495
            LigandBox: D00819
ATOM        34
            1   N4y N    22.2563  -18.7591
            2   C8y C    22.6585  -17.4126
            3   C8y C    23.4221  -19.5696
            4   C1b C    21.0379  -19.4646
            5   N5x N    24.0750  -17.4419
            6   C1b C    21.7958  -16.2992
            7   N4y N    24.5357  -18.7067
            8   O5x O    23.4571  -20.9744
            9   C1b C    19.8196  -18.7650
            10  C1a C    22.3380  -14.9935
            11  C1b C    25.6374  -19.4238
            12  O2a O    18.6012  -19.4703
            13  C1b C    26.7741  -18.7126
            14  C8y C    17.3771  -18.7650
            15  C1b C    27.9167  -19.4238
            16  C8x C    16.1587  -19.4703
            17  C8x C    17.3771  -17.3543
            18  N1y N    29.0418  -18.6834
            19  C8x C    14.9520  -18.7650
            20  C8x C    16.1587  -16.6547
            21  C1x C    29.0418  -17.2786
            22  C1x C    30.2542  -19.3888
            23  C8x C    14.9520  -17.3543
            24  C1x C    30.2542  -16.5731
            25  C1x C    31.4726  -18.6834
            26  N1y N    31.4726  -17.2786
            27  C8y C    32.6967  -16.5731
            28  C8x C    32.6967  -15.1625
            29  C8x C    33.9210  -17.2786
            30  C8y C    33.9210  -14.4571
            31  C8x C    35.1334  -16.5731
            32  C8x C    35.1334  -15.1625
            33  X   Cl   33.9210  -13.0522
            34  X   Cl   34.2300  -20.5100
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33    5   7 1
            34   20  23 1
            35   25  26 1
            36   31  32 1
///
ENTRY       D00820                      Drug
NAME        Trazodone hydrochloride (JAN/USP);
            Desyrel (TN)
FORMULA     C19H22ClN5O. HCl
EXACT_MASS  407.128
MOL_WEIGHT  408.3248
CLASS       Neuropsychiatric agent
             DG03056  Serotonin antagonist and reuptake inhibitor (SARI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AX05
            Chemical structure group: DG00952
            Product (DG00952): D00820<JP/US>
EFFICACY    Antidepressant, Serotonin antagonist and reuptake inhibitor (SARI)
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     triazolopyridine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 25332-39-2
            PubChem: 7847885
            ChEBI: 9655
            LigandBox: D00820
            NIKKAJI: J262.568G
ATOM        27
            1   X   Cl   22.1900  -26.5300
            2   N4y N    11.9000  -24.0100
            3   C1b C    13.0900  -24.7100
            4   C1b C    14.2800  -24.0800
            5   C1b C    15.4700  -24.7800
            6   N1y N    16.7300  -24.0800
            7   C1x C    16.7300  -22.6800
            8   C1x C    17.9200  -24.7800
            9   C1x C    17.9200  -21.9100
            10  C1x C    19.1800  -24.0800
            11  N1y N    19.1800  -22.6800
            12  C8y C    20.3700  -21.9100
            13  C8x C    20.3700  -20.5100
            14  C8x C    21.5600  -22.6800
            15  C8y C    21.5600  -19.8100
            16  C8x C    22.8200  -21.9100
            17  C8x C    22.8200  -20.5100
            18  X   Cl   21.5600  -18.4100
            19  N5x N    11.4904  -22.6712
            20  C8y C    10.0906  -22.6471
            21  N4y N     9.6351  -23.9709
            22  C8y C    10.7533  -24.8132
            23  O5x O    10.8003  -26.1791
            24  C8x C     9.1720  -21.5906
            25  C8x C     7.7977  -21.8580
            26  C8x C     7.3422  -23.1818
            27  C8x C     8.2608  -24.2383
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   11  12 1
            11   12  13 1
            12   12  14 2
            13   13  15 2
            14   14  16 1
            15   15  17 1
            16   15  18 1
            17   10  11 1
            18   16  17 2
            19    2  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 1
            23    2  22 1
            24   22  23 2
            25   20  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
///
ENTRY       D00821                      Drug
NAME        Venlafaxine hydrochloride (JAN/USP);
            Effexor (TN)
FORMULA     C17H27NO2. HCl
EXACT_MASS  313.1809
MOL_WEIGHT  313.8627
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AX16
            Chemical structure group: DG00959
            Product (DG00959): D00821<JP/US> D12403<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Generalized anxiety disorder [DS:H01662]
            Social anxiety disorder [DS:H01670]
            Panic disorder [DS:H01664]
COMMENT     serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 99300-78-4
            PubChem: 7847886
            ChEBI: 9944
            LigandBox: D00821
            NIKKAJI: J397.344A
ATOM        21
            1   X   Cl   27.9676  -14.4620
            2   C8x C    18.0600  -14.7700
            3   C8y C    18.0600  -16.1700
            4   C8x C    19.2724  -16.8700
            5   C8x C    20.4849  -16.1700
            6   C8y C    20.4849  -14.7700
            7   C8x C    19.2724  -14.0700
            8   C1x C    22.9097  -16.1700
            9   C1z C    22.9097  -14.7700
            10  C1c C    21.6973  -14.0700
            11  C1x C    24.1222  -16.8700
            12  C1x C    25.3346  -16.1700
            13  C1x C    25.3346  -14.7700
            14  C1x C    24.1222  -14.0700
            15  O2a O    16.8476  -16.8700
            16  C1a C    15.6521  -16.1796
            17  C1b C    21.6973  -12.6700
            18  O1a O    22.9097  -13.3700
            19  N1c N    20.4869  -11.9712
            20  C1a C    19.2924  -12.6610
            21  C1a C    20.4868  -10.5702
BOND        21
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15    3  15 1
            16   15  16 1
            17   10  17 1
            18    9  18 1
            19   17  19 1
            20   19  20 1
            21   19  21 1
///
ENTRY       D00822                      Drug
NAME        Citalopram hydrobromide (USP);
            Celexa (TN)
FORMULA     C20H21FN2O. HBr
EXACT_MASS  404.09
MOL_WEIGHT  405.3039
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: N06AB04
            Chemical structure group: DG00943
            Product (DG00943): D00822<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     Citalopram derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
DBLINKS     CAS: 59729-32-7
            PubChem: 7847887
            ChEBI: 3724
            LigandBox: D00822
            NIKKAJI: J300.631J
ATOM        25
            1   C1z C    25.2140  -17.1075
            2   C8y C    23.8790  -16.6700
            3   O2x O    26.0478  -15.9763
            4   C8y C    23.8847  -15.2650
            5   C8x C    22.6778  -17.3697
            6   C1x C    25.2257  -14.8335
            7   C8x C    22.6778  -14.5654
            8   C8x C    21.4593  -16.6643
            9   C8y C    21.4593  -15.2650
            10  C3b C    20.2466  -14.5654
            11  N3a N    19.0343  -13.8655
            12  C8y C    25.2140  -18.5075
            13  C8x C    24.0032  -19.2065
            14  C8x C    24.0032  -20.6065
            15  C8y C    25.2156  -21.3065
            16  C8x C    26.4264  -20.6075
            17  C8x C    26.4264  -19.2075
            18  X   F    25.2153  -22.6799
            19  C1b C    26.6140  -17.1075
            20  C1b C    27.2986  -18.2932
            21  C1b C    28.6998  -18.2932
            22  N1c N    29.3899  -19.4882
            23  C1a C    30.7997  -19.4882
            24  C1a C    28.7046  -20.6751
            25  X   Br   20.5107  -20.3997
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     9  10 1
            10    4   6 1
            11    8   9 1
            12   10  11 3
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       D00823                      Drug
NAME        Fluoxetine hydrochloride (JAN/USP);
            Prozac (TN);
            Sarafem (TN)
FORMULA     C17H18F3NO. HCl
EXACT_MASS  345.1107
MOL_WEIGHT  345.7871
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: N06AB03
            Chemical structure group: DG00942
            Product (DG00942): D00823<US>
            Product (mixture): D10206<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Obsessive compulsive disorder [DS:H01450]
            Bulimia nervosa [DS:H01703]
            Panic disorder [DS:H01664]
            Bipolar I disorder [DS:H01653]
COMMENT     Ttreatment of premenstrual dysphoric disorder
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 56296-78-7
            PubChem: 7847888
            ChEBI: 5119
            LigandBox: D00823
            NIKKAJI: J300.115F
ATOM        23
            1   C1c C    20.5485  -17.8188
            2   C8y C    20.5485  -19.2271
            3   O2a O    21.7758  -17.1117
            4   C1b C    19.3215  -17.1117
            5   C8x C    19.3155  -19.9342
            6   C8x C    21.7698  -19.9342
            7   C8y C    22.9971  -17.8188
            8   C1b C    18.1061  -17.8129
            9   C8x C    19.3155  -21.3482
            10  C8x C    21.7698  -21.3482
            11  C8x C    22.9971  -19.2271
            12  C8x C    24.2182  -17.1117
            13  N1b N    16.8788  -17.1059
            14  C8x C    20.5485  -22.0554
            15  C8x C    24.2125  -19.9342
            16  C8x C    25.4395  -17.8188
            17  C1a C    15.6575  -17.8129
            18  C8y C    25.4395  -19.2330
            19  C1d C    26.6609  -19.9400
            20  X   F    27.9757  -20.5770
            21  X   F    27.2511  -18.9409
            22  X   F    25.9713  -21.0737
            23  X   Cl   30.6600  -18.6900
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22   10  14 2
            23   16  18 1
///
ENTRY       D00824                      Drug
NAME        Fluvoxamine maleate (JP18/USP);
            Luvox (TN)
FORMULA     C15H21F3N2O2. C4H4O4
EXACT_MASS  434.1665
MOL_WEIGHT  434.4068
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 1179
            ATC code: N06AB08
            Chemical structure group: DG00946
            Product (DG00946): D00824<JP/US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Obsessive compulsive disorder [DS:H01450]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2C19 [HSA:1557]; CYP2C9 [HSA:1559], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
DBLINKS     CAS: 61718-82-9
            PubChem: 7847889
            ChEBI: 5139
            LigandBox: D00824
            NIKKAJI: J529.785K
ATOM        30
            1   C2b C    39.7600  -15.4000
            2   C2b C    41.4400  -15.4000
            3   C6a C    39.0600  -16.5900
            4   C6a C    42.1400  -16.5900
            5   O6a O    37.6600  -16.5900
            6   O6a O    39.7600  -17.7800
            7   O6a O    41.4400  -17.7800
            8   O6a O    43.5400  -16.5900
            9   C8y C    23.5900  -14.4900
            10  C8x C    23.5900  -15.8900
            11  C8x C    24.7800  -16.5900
            12  C8y C    26.0400  -15.8900
            13  C8x C    26.0400  -14.4900
            14  C8x C    24.7800  -13.7900
            15  C1d C    22.4000  -13.7900
            16  X   F    21.1400  -13.0900
            17  X   F    23.0300  -12.5300
            18  X   F    21.7700  -15.0500
            19  C2c C    27.2300  -16.5900
            20  C1b C    28.4900  -15.8900
            21  N2b N    27.2300  -17.9900
            22  O2a O    28.4900  -18.6900
            23  C1b C    29.6800  -17.9900
            24  C1b C    30.8700  -18.6900
            25  N1a N    32.0600  -17.9900
            26  C1b C    29.6100  -16.5900
            27  C1b C    30.8700  -15.8900
            28  C1b C    32.0600  -16.5900
            29  O2a O    33.2500  -15.8900
            30  C1a C    34.4400  -16.5900
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14    9  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   12  19 1
            19   19  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
///
ENTRY       D00825                      Drug
NAME        Sertraline hydrochloride (JAN/USP);
            Zoloft (TN)
FORMULA     C17H17Cl2N. HCl
EXACT_MASS  341.0505
MOL_WEIGHT  342.6905
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AB06
            Chemical structure group: DG00945
            Product (DG00945): D00825<JP/US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Obsessive-compulsive disorder [DS:H01450]
            Panic disorder [DS:H01664]
            Social anxiety disorder [DS:H01670]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 79559-97-0
            PubChem: 7847890
            ChEBI: 9124
            LigandBox: D00825
            NIKKAJI: J535.137E
ATOM        21
            1   C8y C    25.3101  -16.0857
            2   C1y C    26.5154  -16.7935
            3   C8y C    25.3160  -14.6932
            4   C8x C    24.1107  -16.7877
            5   C8y C    26.5095  -18.1919
            6   C1x C    27.7382  -16.0974
            7   C1y C    26.5271  -13.9969
            8   C8x C    24.1107  -13.9912
            9   C8x C    22.8939  -16.0857
            10  C8x C    25.3043  -18.8822
            11  C8x C    27.7322  -18.8938
            12  C1x C    27.7439  -14.6990
            13  N1b N    26.5329  -12.5930
            14  C8x C    22.8939  -14.6932
            15  C8y C    25.2984  -20.2862
            16  C8x C    27.7265  -20.2979
            17  C1a C    27.7556  -11.8967
            18  C8y C    26.5037  -20.9883
            19  X   Cl   24.0816  -20.9825
            20  X   Cl   26.4977  -22.3867
            21  X   Cl   31.2546  -18.4534
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   18  20 1
            20    7  12 1
            21    9  14 2
            22   16  18 1
///
ENTRY       D00826                      Drug
NAME        Tranylcypromine sulfate (USP);
            Parnate (TN)
FORMULA     (C9H11N)2. H2SO4
EXACT_MASS  364.1457
MOL_WEIGHT  364.4592
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: N06AF04
            Chemical structure group: DG00949
            Product (DG00949): D00826<US>
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 13492-01-8
            PubChem: 7847891
            ChEBI: 9653
            LigandBox: D00826
ATOM        25
            1   C1y C    16.6589  -16.1557
            2   C8y C    15.4841  -16.8746
            3   C1y C    18.0323  -16.1557
            4   C1x C    17.3486  -14.9167
            5   C8x C    14.2976  -16.1557
            6   C8x C    15.4841  -18.3007
            7   N1a N    19.2247  -16.8746
            8   C8x C    13.0994  -16.8746
            9   C8x C    14.2976  -19.0197
            10  C8x C    13.0994  -18.3007
            11  S4a S    24.7388  -17.0375
            12  O1d O    24.7330  -15.6405
            13  O1d O    24.7330  -18.4343
            14  O1d O    23.3420  -17.0316
            15  O1d O    26.1356  -17.0375
            16  C1y C    16.6589  -16.1557
            17  C8y C    15.4841  -16.8746
            18  C8x C    14.2976  -16.1557
            19  C8x C    13.0994  -16.8746
            20  C8x C    13.0994  -18.3007
            21  C8x C    14.2976  -19.0197
            22  C8x C    15.4841  -18.3007
            23  C1y C    18.0323  -16.1557
            24  N1a N    19.2247  -16.8746
            25  C1x C    17.3486  -14.9167
BOND        26
            1    11  12 2
            2    11  13 2
            3    11  14 1
            4    11  15 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 2
            9     2   6 1
            10    3   7 1 #Up
            11    5   8 1
            12    6   9 2
            13    8  10 2
            14    3   4 1
            15    9  10 1
            16   16  17 1
            17   16  23 1
            18   16  25 1
            19   17  18 2
            20   17  22 1
            21   23  24 1 #Up
            22   18  19 1
            23   22  21 2
            24   19  20 2
            25   23  25 1
            26   21  20 1
BRACKET     1    12.6700  -19.6000   12.6700  -14.3500
            1    21.0000  -14.3500   21.0000  -19.6000
            1  2
  ORIGINAL  1    1   2   5   8  10   9   6   3   7   4
  REPEAT    1   16  17  18  19  20  21  22  23  24  25
///
ENTRY       D00827                      Drug
NAME        Magnesium salicylate (USP);
            Magnesium salicylate tetrahydrate;
            Magan (TN)
FORMULA     C14H10MgO6. 4H2O
EXACT_MASS  370.075
MOL_WEIGHT  370.5917
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Antipyretic, Antirheumatic, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 18917-95-8
            PubChem: 7847892
ATOM        25
            1   C8y C    26.1348  -17.6572
            2   C7a C    24.9450  -16.9690
            3   C8y C    26.1057  -19.0337
            4   C8x C    27.3421  -16.9983
            5   O7a O    23.7552  -17.6572
            6   O6a O    24.9450  -15.5926
            7   C8x C    27.2837  -19.7452
            8   O1a O    24.9041  -19.7045
            9   C8x C    28.5143  -17.7156
            10  Z   Mg   22.0113  -16.7532
            11  C8x C    28.4853  -19.0861
            12  O7a O    20.6406  -17.6865
            13  C7a C    19.4509  -18.3688
            14  C8y C    19.4509  -19.7452
            15  O6a O    18.2669  -17.6865
            16  C8y C    20.6406  -20.4334
            17  C8x C    18.2610  -20.4334
            18  C8x C    20.6406  -21.8099
            19  O1a O    21.8246  -19.7452
            20  C8x C    18.2610  -21.8099
            21  C8x C    19.4509  -22.4981
            22  O0  O    32.2339  -18.3489
            23  O0  O    32.2339  -18.3489
            24  O0  O    32.2339  -18.3489
            25  O0  O    32.2339  -18.3489
BOND        22
            1     1   4 2
            2     2   5 1
            3     2   6 2
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     7  11 1
            9    10  12 1
            10   12  13 1
            11   13  14 1
            12   13  15 2
            13   14  16 2
            14   14  17 1
            15   16  18 1
            16   16  19 1
            17   17  20 2
            18   18  21 2
            19    9  11 2
            20   20  21 1
            21    1   2 1
            22    1   3 1
BRACKET     1    30.3100  -19.3200   30.3100  -17.2900
            1    32.6900  -17.2900   32.6900  -19.3200
            1  4
  ORIGINAL  1   22
  REPEAT    1   23  24  25
///
ENTRY       D00828                      Drug
NAME        Dehydroemetine (INN);
            Mebadin (TN)
FORMULA     C29H38N2O4
EXACT_MASS  478.2832
MOL_WEIGHT  478.623
REMARK      Same as: C07996
            ATC code: P01AX09
EFFICACY    Amebicide
DBLINKS     CAS: 4914-30-1
            PubChem: 7847893
            ChEBI: 149634
            LigandBox: D00828
            NIKKAJI: J8.784J
ATOM        35
            1   C1y C    24.2802  -20.7219
            2   C8y C    24.2104  -22.1173
            3   N1x N    23.0941  -20.0242
            4   C8y C    23.0243  -22.8150
            5   C8x C    25.3965  -22.8848
            6   C1x C    21.8382  -20.6521
            7   C8x C    22.9546  -24.2104
            8   C1x C    21.8382  -22.1173
            9   C8y C    25.3965  -24.2802
            10  C8y C    24.1406  -24.9081
            11  O2a O    26.5826  -24.9779
            12  O2a O    24.1406  -26.3035
            13  C1a C    22.9546  -27.0012
            14  C1a C    18.2800  -14.1635
            15  C1a C    18.2800  -15.5589
            16  O2a O    19.4661  -16.2566
            17  C8y C    20.7219  -15.5589
            18  C8y C    20.7219  -14.1635
            19  O2a O    19.4661  -13.4658
            20  C8x C    21.9080  -16.2566
            21  C8y C    23.0941  -15.5589
            22  C8y C    23.0941  -14.1635
            23  C8x C    21.9080  -13.4658
            24  C1y C    24.2802  -16.2566
            25  N1y N    25.5360  -15.5589
            26  C1x C    25.5360  -14.1635
            27  C1x C    24.2802  -13.4658
            28  C1x C    24.2802  -17.6520
            29  C2y C    25.5360  -18.3497
            30  C2y C    26.7221  -17.6520
            31  C1x C    26.7221  -16.2566
            32  C1b C    25.5360  -19.7451
            33  C1b C    27.9082  -18.3497
            34  C1a C    29.1641  -17.6520
            35  C1a C    26.5826  -26.3779
BOND        39
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12    6   8 1
            13    9  10 1
            14   12  13 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   17  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   18  23 2
            25   21  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   25  31 1
            35   29  32 1
            36   30  33 1
            37   33  34 1
            38    1  32 1 #Down
            39   11  35 1
///
ENTRY       D00829                      Drug
NAME        Eflornithine hydrochloride (USAN);
            Vaniqa (TN)
FORMULA     C6H12F2N2O2. HCl. H2O
EXACT_MASS  236.0739
MOL_WEIGHT  236.6447
REMARK      ATC code: D11AX16 P01CX03
            Chemical structure group: DG00440
            Product (DG00440): D00829<US>
EFFICACY    Antineoplastic, Antiprotozoal, Ornithine decarboxylase inhibitor
TARGET      ODC1 [HSA:4953] [KO:K01581]
DBLINKS     CAS: 96020-91-6
            PubChem: 7847894
            ChEBI: 4762
            LigandBox: D00829
            NIKKAJI: J2.208.704E
ATOM        14
            1   C1d C    18.3240  -17.0568
            2   C1b C    19.5346  -17.7586
            3   C6a C    18.3123  -15.6532
            4   C1c C    17.1193  -17.7586
            5   N1a N    18.3123  -18.4428
            6   C1b C    20.7452  -17.0568
            7   O6a O    19.5229  -14.9339
            8   O6a O    17.0900  -14.9573
            9   X   F    15.9028  -17.0626
            10  X   F    17.1193  -19.1563
            11  C1b C    21.9558  -17.7586
            12  N1a N    23.1722  -17.0568
            13  O0  O    27.7514  -16.7234
            14  X   Cl   27.3700  -18.6200
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11   11  12 1
///
ENTRY       D00830                      Drug
NAME        Furazolidone (USP/INN);
            Furoxone (TN)
FORMULA     C8H7N3O5
EXACT_MASS  225.0386
MOL_WEIGHT  225.1583
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
            Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
REMARK      Same as: C07999
            ATC code: G01AX06
EFFICACY    Antibacterial, Antiprotozoal
COMMENT     Nitrofuran derivative
DBLINKS     CAS: 67-45-8
            PubChem: 7847895
            ChEBI: 5195
            LigandBox: D00830
            NIKKAJI: J1.932A
ATOM        16
            1   C7x C    32.2969  -15.4161
            2   N1y N    32.2969  -16.8280
            3   N2b N    31.0742  -17.5340
            4   C2b C    29.8685  -16.8377
            5   C8y C    28.6709  -17.5291
            6   O2x O    27.5568  -16.7006
            7   C8y C    26.4291  -17.5075
            8   C8x C    26.8480  -18.8294
            9   C8x C    28.2347  -18.8394
            10  N2b N    25.2064  -16.8015 #+
            11  O3a O    23.9835  -17.5075 #-
            12  O3a O    25.2069  -15.4164
            13  C1x C    33.6398  -17.2644
            14  C1x C    34.4697  -16.1221
            15  O7x O    33.6398  -14.9797
            16  O6a O    31.1527  -14.5847
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2
///
ENTRY       D00831                      Drug
NAME        Mefloquine hydrochloride (JP18/USP);
            Lariam (TN)
FORMULA     C17H16F6N2O. HCl
EXACT_MASS  414.0934
MOL_WEIGHT  414.7731
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 6419
            ATC code: P01BC02
            Chemical structure group: DG01020
            Product (DG01020): D00831<JP/US>
EFFICACY    Antimalarial
  DISEASE   Malaria [DS:H00361]
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 51773-92-3
            PubChem: 7847896
            ChEBI: 6719
            LigandBox: D00831
            NIKKAJI: J299.330I
ATOM        27
            1   C8y C    16.2139  -17.5612
            2   C8y C    16.2371  -16.1629
            3   C8y C    14.9852  -18.2456
            4   N5x N    17.4131  -18.2807
            5   C8y C    17.4541  -15.4843
            6   C8x C    15.0321  -15.4375
            7   C8x C    13.7802  -17.5261
            8   C1d C    14.9736  -19.6440
            9   C8y C    18.6359  -17.5963
            10  C8x C    18.6535  -16.1979
            11  C1c C    17.4365  -14.0802
            12  C8x C    13.7975  -16.1162
            13  X   F    13.6395  -19.6381
            14  X   F    16.4419  -19.6440
            15  X   F    14.9619  -21.0481
            16  C1d C    19.8352  -18.3101
            17  C1y C    18.6535  -13.3781
            18  O1a O    16.2197  -13.3838
            19  X   F    21.0405  -19.0121
            20  X   F    20.5256  -17.0931
            21  X   F    19.1274  -19.5211
            22  C1x C    19.8704  -14.0802
            23  N1x N    18.6535  -11.9740
            24  C1x C    21.0874  -13.3721
            25  C1x C    19.8704  -11.2719
            26  C1x C    21.0874  -11.9681
            27  X   Cl   23.6498  -15.1039
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   16  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    7  12 1
            27    9  10 1
            28   25  26 1
///
ENTRY       D00832                      Drug
NAME        Melarsoprol (INN);
            Mel B (TN)
FORMULA     C12H15AsN6OS2
EXACT_MASS  397.9965
MOL_WEIGHT  398.3387
REMARK      Same as: C08001
            ATC code: P01CD01
EFFICACY    Antiprotozoal
COMMENT     Arsenic compound
DBLINKS     CAS: 494-79-1
            PubChem: 7847897
            ChEBI: 6729
            NIKKAJI: J9.388B
ATOM        22
            1   N5x N    26.3200  -17.3600
            2   C8y C    26.3200  -18.7600
            3   N5x N    27.5100  -19.4600
            4   C8y C    28.7000  -18.7600
            5   N5x N    28.7000  -17.3600
            6   C8y C    27.5100  -16.6600
            7   N1a N    27.5100  -15.2600
            8   N1a N    25.1300  -19.4600
            9   N1b N    29.9600  -19.4600
            10  C8y C    31.1500  -18.7600
            11  C8x C    31.1500  -17.3600
            12  C8x C    32.3400  -19.4600
            13  C8x C    33.6000  -18.7600
            14  C8y C    33.6000  -17.3600
            15  C8x C    32.3400  -16.6600
            16  Z   As   34.7900  -16.6600
            17  S2x S    34.7900  -15.2600
            18  S2x S    36.2600  -17.0800
            19  C1y C    36.9600  -15.9600
            20  C1x C    36.1200  -14.8400
            21  C1b C    38.3600  -15.9600
            22  O1a O    39.0600  -17.1500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10   10  11 1
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 2
            16   14  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   17  20 1
            22   19  21 1
            23   21  22 1
            24    9  10 1
///
ENTRY       D00833                      Drug
NAME        Nifurtimox (USAN/INN);
            Lampit (TN)
FORMULA     C10H13N3O5S
EXACT_MASS  287.0576
MOL_WEIGHT  287.2923
CLASS       Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
REMARK      Same as: C08002
            ATC code: P01CC01
            Product: D00833<US>
EFFICACY    Antiprotozoal
  DISEASE   Chagas disease [DS:H00358]
COMMENT     Nitrofuran derivative
            Treatment of Chagas' disease, sleepin sickness
DBLINKS     CAS: 23256-30-6
            PubChem: 7847898
            ChEBI: 7566
            LigandBox: D00833
            NIKKAJI: J16.764I
ATOM        19
            1   C1x C    22.2169   -9.9561
            2   N1y N    22.2169  -11.3680
            3   N2b N    20.9942  -12.0740
            4   C2b C    19.7885  -11.3777
            5   C8y C    18.5909  -12.0691
            6   O2x O    17.4768  -11.2406
            7   C8y C    16.3491  -12.0475
            8   C8x C    16.7680  -13.3694
            9   C8x C    18.1547  -13.3794
            10  N2b N    15.1264  -11.3415 #+
            11  O3a O    13.9035  -12.0475 #-
            12  O3a O    15.1269   -9.9564
            13  C1y C    23.4293  -12.0680
            14  C1x C    24.6418  -11.3680
            15  S2x S    24.6418   -9.9561
            16  C1x C    23.4293   -9.2561
            17  C1a C    23.4297  -13.4399
            18  O3c O    25.8459  -10.6512
            19  O3c O    25.3369   -8.7520
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    1  16 1
            18   13  17 1
            19   15  18 2
            20   15  19 2
///
ENTRY       D00834                      Drug
NAME        Pentamidine isethionate (USP);
            Pentamidine isetionate (JAN);
            Pentam 300 (TN)
FORMULA     C19H24N4O2. (C2H6O4S)2
EXACT_MASS  592.1873
MOL_WEIGHT  592.6827
REMARK      Therapeutic category: 6419
            ATC code: P01CX01
            Chemical structure group: DG01902
            Product (DG01902): D00834<JP/US>
EFFICACY    Antifungal, Antiprotozoal
  DISEASE   Pneumocystis jiroveci pneumonia [DS:H01521]
            Pneumonia due to Pneumocystis carinii [DS:H01521]
COMMENT     Prevention and treatment of pneumonia
INTERACTION  
DBLINKS     CAS: 140-64-7
            PubChem: 7847899
            ChEBI: 7977
            LigandBox: D00834
            NIKKAJI: J327.483G
ATOM        39
            1   O1d O    24.5223  -17.4469
            2   S4a S    24.5223  -18.8470
            3   C1b C    23.1223  -18.8470
            4   O1d O    25.9223  -18.8470
            5   O1d O    24.5223  -20.2469
            6   C1b C    22.4096  -17.6121
            7   O1a O    21.0003  -17.6117
            8   C8y C    11.3400  -13.7900
            9   C8x C    11.3400  -15.1900
            10  C8x C    12.5524  -15.8900
            11  C8y C    13.7649  -15.1900
            12  C8x C    13.7649  -13.7900
            13  C8x C    12.5524  -13.0900
            14  C2c C    10.1276  -13.0900
            15  N1a N     8.9321  -13.7804
            16  N2a N    10.1275  -11.6902
            17  O2a O    15.0024  -15.8900
            18  C1b C    16.2149  -15.1900
            19  C1b C    17.4273  -15.8900
            20  C1b C    18.6397  -15.1900
            21  C1b C    19.8522  -15.8900
            22  C1b C    21.0646  -15.1900
            23  O2a O    22.2770  -15.8900
            24  C8y C    23.4895  -15.1900
            25  C8x C    24.7246  -15.9034
            26  C8x C    25.9372  -15.2037
            27  C8y C    25.9375  -13.8037
            28  C8x C    24.7024  -13.0902
            29  C8x C    23.4898  -13.7900
            30  C2c C    27.1803  -13.0863
            31  N1a N    28.3789  -13.7787
            32  N2a N    27.1805  -11.6902
            33  O1d O    24.5223  -17.4469
            34  S4a S    24.5223  -18.8470
            35  C1b C    23.1223  -18.8470
            36  C1b C    22.4096  -17.6121
            37  O1a O    21.0003  -17.6117
            38  O1d O    25.9223  -18.8470
            39  O1d O    24.5223  -20.2469
BOND        38
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11  12 1
            5    12  13 2
            6     8  13 1
            7     8  14 1
            8    14  15 1
            9    14  16 2
            10   11  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 2
            19   25  26 1
            20   26  27 2
            21   27  28 1
            22   28  29 2
            23   24  29 1
            24   27  30 1
            25   30  31 1
            26   30  32 2
            27    1   2 1
            28    2   3 1
            29    2   4 2
            30    2   5 2
            31    3   6 1
            32    6   7 1
            33   33  34 1
            34   34  35 1
            35   34  38 2
            36   34  39 2
            37   35  36 1
            38   36  37 1
BRACKET     1    19.7400  -20.6500   19.7400  -16.5200
            1    27.3700  -16.5200   27.3700  -20.6500
            1  2
  ORIGINAL  1    1   2   3   6   7   4   5
  REPEAT    1   33  34  35  36  37  38  39
///
ENTRY       D00835                      Drug
NAME        Alfentanil hydrochloride (USP);
            Alfenta (TN)
FORMULA     C21H32N6O3. HCl. H2O
EXACT_MASS  470.2408
MOL_WEIGHT  470.9934
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      ATC code: N01AH02
            Chemical structure group: DG00792
            Product (DG00792): D00835<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     synthetic opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 69049-06-5
            PubChem: 7847900
            LigandBox: D00835
            NIKKAJI: J334.451G
ATOM        32
            1   X   Cl   28.3560  -24.6925
            2   O0  O    31.3257  -24.6656
            3   C8x C    15.9600  -27.4400
            4   C8x C    15.9600  -28.8400
            5   C8x C    17.1500  -29.5400
            6   C8x C    18.4100  -28.8400
            7   C8y C    18.4100  -27.4400
            8   C8x C    17.1500  -26.7400
            9   N1c N    19.6000  -26.7400
            10  C1z C    20.8600  -27.4400
            11  C1x C    20.8600  -28.8400
            12  C1x C    22.0500  -29.5400
            13  N1y N    23.2400  -28.8400
            14  C1x C    23.2400  -27.4400
            15  C1x C    22.0500  -26.7400
            16  C1b C    24.5000  -29.5400
            17  C1b C    25.6900  -28.8400
            18  N4y N    26.8800  -29.5400
            19  N5x N    27.2300  -30.8700
            20  N5x N    28.6300  -30.8700
            21  N4y N    29.1200  -29.6100
            22  C8y C    28.0000  -28.7700
            23  C5a C    19.6000  -25.3400
            24  O5a O    18.4100  -24.6400
            25  C1b C    20.8600  -24.6400
            26  C1a C    22.0500  -25.3400
            27  C1b C    19.6000  -28.1400
            28  O2a O    19.6000  -29.5400
            29  C1a C    18.4100  -30.2400
            30  O5x O    28.0000  -27.3700
            31  C1b C    30.3100  -28.9100
            32  C1a C    31.5000  -29.6100
BOND        32
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23    9  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   10  27 1
            28   27  28 1
            29   28  29 1
            30   22  30 2
            31   31  32 1
            32   31  21 1
///
ENTRY       D00836                      Drug
NAME        Buprenorphine hydrochloride (JP18/USP);
            Buprenex (TN)
FORMULA     C29H41NO4. HCl
EXACT_MASS  503.2802
MOL_WEIGHT  504.1011
CLASS       Analgesic
             DG01984  Opioid analgesics
             DG01586  Opioid receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1149
            ATC code: N02AE01 N07BC01
            Chemical structure group: DG00820
            Product (DG00820): D07132<JP/US> D00836<JP/US>
            Product (mixture): D10250<US>
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Morphinan derivative, Oripavine derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 53152-21-9
            PubChem: 7847901
            ChEBI: 652822
            LigandBox: D00836
            NIKKAJI: J299.733I
ATOM        35
            1   X   Cl   23.5865  -20.2981
            2   C1z C    16.6051  -15.0621
            3   C1z C    17.7919  -15.7602
            4   C1y C    15.4182  -15.7602
            5   C8y C    16.6051  -13.7356
            6   C1x C    17.7919  -14.3639
            7   C1y C    18.9787  -15.0621
            8   C1x C    17.7919  -17.1565
            9   C1x C    17.2334  -16.8074
            10  C1z C    15.4182  -17.0867
            11  O2x O    14.7899  -14.2243
            12  C8y C    15.4880  -13.0375
            13  C8y C    17.8617  -13.0375
            14  C1x C    20.1656  -14.3639
            15  N1y N    20.1656  -15.7602
            16  C1x C    18.9785  -13.7356
            17  C1y C    16.6051  -17.7848
            18  C1x C    16.0466  -16.1093
            19  C8y C    15.4880  -11.6412
            20  C8x C    17.8617  -11.6412
            21  C1b C    21.3524  -15.1319
            22  C8x C    16.6749  -10.9431
            23  O1a O    14.3012  -10.9431
            24  C1y C    22.5392  -15.8300
            25  C1x C    23.2374  -17.0169
            26  C1x C    23.9355  -15.8300
            27  O2a O    14.0220  -17.0867
            28  C1a C    13.3238  -15.8998
            29  C1d C    17.3032  -18.9717
            30  C1a C    18.6995  -18.9717
            31  C1d C    16.6051  -20.1585
            32  O1a O    18.0013  -20.1585
            33  C1a C    15.2088  -20.1585
            34  C1a C    17.3032  -21.3453
            35  C1a C    15.7673  -21.4151
BOND        40
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 1
            4     3   9 1 #Down
            5     4  10 1
            6     4  11 1 #Down
            7     5  12 1
            8     5  13 2
            9     6  14 1
            10    7  15 1 #Up
            11    7  16 1
            12    8  17 1
            13    9  18 1
            14   12  19 2
            15   13  20 1
            16   15  21 1
            17   19  22 1
            18   19  23 1
            19   10  17 1
            20   10  18 1 #Down
            21   11  12 1
            22   13  16 1
            23   15  14 1 #Up
            24   20  22 2
            25    2   3 1
            26   21  24 1
            27    2   4 1
            28    2   5 1
            29   24  25 1
            30   24  26 1
            31   26  25 1
            32   10  27 1
            33   27  28 1
            34   17  29 1
            35   29  30 1 #Up
            36   29  31 1
            37   29  32 1 #Down
            38   31  33 1
            39   31  34 1
            40   31  35 1
///
ENTRY       D00837                      Drug
NAME        Butorphanol tartrate (JAN/USP);
            Stadol (TN)
FORMULA     C21H29NO2. C4H6O6
EXACT_MASS  477.2363
MOL_WEIGHT  477.5473
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AF01
            Chemical structure group: DG00821
            Product (DG00821): D00837<US>
EFFICACY    Analgesic, Antitussive, Opioid receptor agonist/antagonist
COMMENT     Opioid alkaloid, morphinan
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 58786-99-5
            PubChem: 7847902
            ChEBI: 3243
            LigandBox: D00837
            NIKKAJI: J300.259D
ATOM        34
            1   C1z C    14.4241  -15.0906
            2   C1z C    15.5897  -15.7724
            3   C8y C    14.4241  -13.7327
            4   C1x C    15.7120  -14.2164
            5   C1x C    13.2411  -15.7549
            6   C1y C    16.7784  -15.0381
            7   C1x C    15.5897  -17.1243
            8   O1a O    16.7667  -16.4600
            9   C8y C    15.5954  -13.0567
            10  C8x C    13.2354  -13.0567
            11  C1x C    17.9613  -14.2107
            12  C1x C    13.2294  -17.1127
            13  N1y N    17.9613  -15.6966
            14  C1x C    16.7726  -13.7444
            15  C1x C    14.4067  -17.7887
            16  C8x C    15.5954  -11.6990
            17  C8y C    13.2354  -11.6990
            18  C1b C    19.3133  -15.6966
            19  C8x C    14.4298  -11.0171
            20  O1a O    12.0639  -11.0171
            21  C1y C    19.9952  -16.8737
            22  C1x C    19.6456  -18.1849
            23  C1x C    21.3180  -17.2176
            24  C1x C    20.9626  -18.5289
            25  C1c C    23.4100  -14.8283
            26  C1c C    24.6163  -14.1290
            27  C6a C    22.1979  -14.1407
            28  O1a O    23.4042  -16.2270
            29  C6a C    25.8226  -14.8226
            30  O1a O    24.6046  -12.7304
            31  O6a O    20.9859  -14.8343
            32  O6a O    22.1922  -12.7363
            33  O6a O    27.0348  -14.1233
            34  O6a O    25.8168  -16.2210
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   13  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24    9  14 1
            25   13  11 1 #Up
            26   12  15 1
            27   17  19 1
            28   23  24 1
            29   25  26 1
            30   25  27 1
            31   25  28 1 #Up
            32   26  29 1
            33   26  30 1 #Up
            34   27  31 1
            35   27  32 2
            36   29  33 1
            37   29  34 2
///
ENTRY       D00838                      Drug
NAME        Dezocine (USAN);
            Dalgan (TN)
FORMULA     C16H23NO
EXACT_MASS  245.178
MOL_WEIGHT  245.3599
CLASS       Analgesic
             DG01984  Opioid analgesics
             DG01587  Opioid receptor agonist/antagonist
REMARK      Same as: C08010
            ATC code: N02AX03
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 53648-55-8
            PubChem: 7847903
            ChEBI: 4474
            LigandBox: D00838
            NIKKAJI: J10.888J
ATOM        18
            1   O1a O    15.6104  -12.7039
            2   C8y C    16.8283  -13.4071
            3   C8x C    18.0461  -12.7039
            4   C8x C    16.8283  -14.8132
            5   C8y C    18.0461  -15.5163
            6   C8y C    19.2638  -14.8132
            7   C8x C    19.2638  -13.4071
            8   C1z C    18.0461  -16.9224
            9   C1y C    19.2638  -17.6255
            10  C1y C    20.4815  -16.9224
            11  C1x C    20.4815  -15.5163
            12  C1x C    20.4815  -19.7347
            13  C1x C    21.6993  -19.0317
            14  C1x C    21.6993  -17.6255
            15  C1x C    18.0461  -18.3286
            16  C1x C    19.0403  -19.3228
            17  C1a C    16.8283  -16.2194
            18  N1a N    19.5575  -18.7728
BOND        20
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    8  15 1
            17   15  16 1
            18   12  16 1
            19    8  17 1 #Up
            20    9  18 1 #Down
///
ENTRY       D00839                      Drug
NAME        Hydromorphone hydrochloride (JAN/USP);
            Dilaudid (TN);
            Exalgo (TN);
            Palladone (TN)
FORMULA     C17H19NO3. HCl
EXACT_MASS  321.1132
MOL_WEIGHT  321.7986
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 8119
            ATC code: N02AA03
            Chemical structure group: DG00811
            Product (DG00811): D00839<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 71-68-1
            PubChem: 7847904
            ChEBI: 5791
            LigandBox: D00839
            NIKKAJI: J252.891F
ATOM        22
            1   X   Cl   33.7684  -12.5160
            2   C1z C    26.4194  -13.3594
            3   C8y C    26.4194  -12.0354
            4   C1y C    27.6040  -14.0561
            5   C1y C    25.3045  -13.9865
            6   C1x C    27.6040  -12.7323
            7   C8y C    25.3045  -11.4083
            8   C8y C    27.6040  -11.4083
            9   C1y C    28.7189  -13.3594
            10  C1x C    27.6040  -15.3104
            11  O2x O    23.9806  -12.6625
            12  C5x C    25.3045  -15.3104
            13  C1x C    29.8337  -12.7323
            14  C8y C    25.3045  -10.0844
            15  C1x C    28.7189  -12.1051
            16  C8x C    27.6040  -10.0844
            17  N1y N    29.8337  -14.0561
            18  C1x C    26.4194  -16.0072
            19  O5x O    24.1897  -16.0072
            20  C8x C    26.4891   -9.4573
            21  O1a O    24.1897   -9.4573
            22  C1a C    31.2326  -14.0561
BOND        25
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 2
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25   17  22 1
///
ENTRY       D00840                      Drug
NAME        Levomethadyl acetate hydrochloride (USAN);
            Orlaam (TN)
FORMULA     C23H31NO2. HCl
EXACT_MASS  389.2122
MOL_WEIGHT  389.9587
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N07BC03
            Chemical structure group: DG01000
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 43033-72-3
            PubChem: 7847905
            ChEBI: 6442
            LigandBox: D00840
ATOM        27
            1   X   Cl   34.4704  -21.9382
            2   C8x C    24.5000  -22.8200
            3   C8x C    24.5000  -24.1500
            4   C8x C    25.6900  -24.8500
            5   C8x C    26.8800  -24.1500
            6   C8y C    26.8800  -22.8200
            7   C8x C    25.6900  -22.1200
            8   C8x C    29.2600  -24.1500
            9   C8y C    29.2600  -22.8200
            10  C1d C    28.0700  -22.1200
            11  C8x C    30.3800  -24.8500
            12  C8x C    31.5700  -24.1500
            13  C8x C    31.5700  -22.8200
            14  C8x C    30.3800  -22.1200
            15  C1b C    28.0700  -20.7200
            16  C1c C    29.2600  -20.0900
            17  C1c C    26.0400  -21.0000
            18  C1a C    30.3800  -20.7200
            19  N1c N    29.2600  -18.6200
            20  C1a C    30.3800  -17.9200
            21  C1a C    28.0000  -17.9200
            22  O7a O    26.0400  -19.6700
            23  C1b C    24.8500  -21.7000
            24  C1a C    23.7300  -21.0000
            25  C7a C    24.8500  -18.9700
            26  C1a C    23.6600  -19.6700
            27  O6a O    24.8500  -17.5000
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   10  17 1
            18   16  18 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 1
            22   17  22 1 #Down
            23   17  23 1
            24   23  24 1
            25   22  25 1
            26   25  26 1
            27   25  27 2
///
ENTRY       D00841                      Drug
NAME        Levorphanol tartrate (USP);
            Levorphanol tartrate dihydrate;
            Levo-dromoran (TN)
FORMULA     C17H23NO. C4H6O6. 2H2O
EXACT_MASS  443.2155
MOL_WEIGHT  443.488
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Chemical structure group: DG01341
            Product (DG01341): D00841<US>
EFFICACY    Analgesic (narcotic)
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 5985-38-6
            PubChem: 7847906
            ChEBI: 6445
            LigandBox: D00841
ATOM        31
            1   C1z C    19.0596  -19.7705
            2   C1y C    20.2344  -20.4367
            3   C8y C    19.0538  -18.4029
            4   C1x C    20.2285  -19.0751
            5   C1x C    17.8966  -20.4543
            6   C1y C    21.4091  -19.7588
            7   C1x C    20.2402  -21.7868
            8   C8y C    20.2285  -17.7250
            9   C8x C    17.8734  -17.7250
            10  C1x C    22.6421  -19.1392
            11  C1x C    17.9025  -21.7985
            12  C1x C    21.4091  -18.3972
            13  N1y N    22.5779  -20.4309
            14  C1x C    19.0772  -22.4647
            15  C8x C    20.2285  -16.3691
            16  C8y C    17.8734  -16.3691
            17  C1a C    23.9337  -20.4309
            18  C8x C    19.0538  -15.6912
            19  O1a O    16.6870  -15.6912
            20  C1c C    30.0658  -17.7504
            21  C1c C    28.8502  -18.4517
            22  C6a C    31.2815  -18.4517
            23  O1a O    30.0600  -16.3420
            24  C6a C    27.6405  -17.7504
            25  O1a O    28.8443  -19.8543
            26  O6a O    32.4912  -17.7504
            27  O6a O    31.2698  -19.8543
            28  O6a O    26.4249  -18.4517
            29  O6a O    27.6345  -16.3420
            30  O0  O    37.4500  -18.6900
            31  O0  O    37.4500  -18.6900
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19    8  12 1
            20   10  13 1
            21   11  14 1
            22   16  18 1
            23   20  21 1
            24   20  22 1
            25   20  23 1 #Up
            26   21  24 1
            27   21  25 1 #Up
            28   22  26 1
            29   22  27 2
            30   24  28 1
            31   24  29 2
BRACKET     1    35.3500  -19.7400   35.3500  -17.7100
            1    38.2900  -17.7100   38.2900  -19.7400
            1  2
  ORIGINAL  1   31
  REPEAT    1   32
///
ENTRY       D00842                      Drug
NAME        Morphine sulfate (USP);
            Morphine sulfate hydrate (JP18);
            Morphine sulfate pentahydrate;
            Astramor PH (TN);
            Avinza (TN);
            Depodur (TN);
            Kadian (TN);
            MS contin (TN)
FORMULA     (C17H19NO3)2. H2SO4. 5H2O
EXACT_MASS  758.2932
MOL_WEIGHT  758.8302
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 8114
            ATC code: N02AA01
            Chemical structure group: DG00810
            Product (DG00810): D00842<JP/US> D02271<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 6211-15-0
            PubChem: 7847907
            ChEBI: 50731
            LigandBox: D00842
            NIKKAJI: J244.872F
ATOM        52
            1   S4a S    29.2515  -20.6431
            2   O1d O    29.2457  -19.2411
            3   O1d O    29.2457  -22.0511
            4   O1d O    27.8437  -20.6374
            5   O1d O    30.6536  -20.6431
            6   O0  O    30.0311  -24.2752
            7   C1z C    18.8784  -23.6206
            8   C8y C    18.8784  -22.2988
            9   C1y C    20.0610  -24.3162
            10  C1y C    17.7653  -24.2467
            11  C1x C    20.0610  -22.9945
            12  C8y C    17.7653  -21.6727
            13  C8y C    20.0610  -21.6727
            14  C1y C    21.1741  -23.6206
            15  C2x C    20.0610  -25.5684
            16  O2x O    16.4436  -22.9248
            17  C1y C    17.7653  -25.5684
            18  C1x C    22.2871  -22.9945
            19  C8y C    17.7653  -20.3509
            20  C1x C    21.1741  -22.3683
            21  C8x C    20.0610  -20.3509
            22  N1y N    22.2871  -24.3162
            23  C2x C    18.8784  -26.2641
            24  O1a O    16.6523  -26.2641
            25  C8x C    18.9480  -19.7249
            26  O1a O    16.6523  -19.7249
            27  C1a C    23.6837  -24.3162
            28  O0  O    30.0311  -24.2752
            29  O0  O    30.0311  -24.2752
            30  O0  O    30.0311  -24.2752
            31  O0  O    30.0311  -24.2752
            32  C1z C    18.8784  -23.6206
            33  C8y C    18.8784  -22.2988
            34  C8y C    17.7653  -21.6727
            35  C8y C    17.7653  -20.3509
            36  C8x C    18.9480  -19.7249
            37  C8x C    20.0610  -20.3509
            38  C8y C    20.0610  -21.6727
            39  C1x C    21.1741  -22.3683
            40  C1y C    21.1741  -23.6206
            41  C1y C    20.0610  -24.3162
            42  C2x C    20.0610  -25.5684
            43  C2x C    18.8784  -26.2641
            44  C1y C    17.7653  -25.5684
            45  C1y C    17.7653  -24.2467
            46  O2x O    16.4436  -22.9248
            47  O1a O    16.6523  -26.2641
            48  N1y N    22.2871  -24.3162
            49  C1x C    22.2871  -22.9945
            50  C1x C    20.0610  -22.9945
            51  C1a C    23.6837  -24.3162
            52  O1a O    16.6523  -19.7249
BOND        54
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     7   9 1
            7     7  10 1
            8     7  11 1 #Up
            9     8  12 2
            10    8  13 1
            11    9  14 1
            12    9  15 1
            13   10  16 1 #Down
            14   10  17 1
            15   11  18 1
            16   12  19 1
            17   13  20 1
            18   13  21 2
            19   14  22 1 #Up
            20   15  23 2
            21   17  24 1 #Down
            22   19  25 2
            23   19  26 1
            24   12  16 1
            25   14  20 1
            26   17  23 1
            27   18  22 1
            28   21  25 1
            29   22  27 1
            30   32  33 1
            31   32  41 1
            32   32  45 1
            33   32  50 1 #Up
            34   33  34 2
            35   33  38 1
            36   41  40 1
            37   41  42 1
            38   45  46 1 #Down
            39   45  44 1
            40   50  49 1
            41   34  35 1
            42   38  39 1
            43   38  37 2
            44   40  48 1 #Up
            45   42  43 2
            46   44  47 1 #Down
            47   35  36 2
            48   35  52 1
            49   34  46 1
            50   40  39 1
            51   44  43 1
            52   49  48 1
            53   37  36 1
            54   48  51 1
BRACKET     1    28.0700  -25.2700   28.0700  -23.2400
            1    30.4500  -23.2400   30.4500  -25.2700
            1  5
  ORIGINAL  1    6
  REPEAT    1   29  30  31  32
            2    14.5600  -27.0200   14.5600  -18.6900
            2    25.4800  -18.6900   25.4800  -27.0200
            2  2
  ORIGINAL  2    7   8  12  19  25  21  13  20  14   9  15  23  17  10  16  24
            2   27  22  18  11  28  26
  REPEAT    2   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            2   49  50  51  52  53  54
///
ENTRY       D00843                      Drug
NAME        Nalbuphine hydrochloride (USAN);
            Nubain (TN)
FORMULA     C21H27NO4. HCl
EXACT_MASS  393.1707
MOL_WEIGHT  393.9043
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AF02
            Chemical structure group: DG00822
            Product (DG00822): D00843<US>
EFFICACY    Analgesic, Narcotic antagonist, Opioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 23277-43-2
            PubChem: 7847908
            ChEBI: 7455
            LigandBox: D00843
            NIKKAJI: J231.571H
ATOM        27
            1   X   Cl   14.6606  -12.8905
            2   C1z C     6.9594  -14.2694
            3   C8y C     6.9594  -12.9454
            4   C1z C     8.1440  -14.9661
            5   C1y C     5.8445  -14.8965
            6   C1x C     8.1440  -13.6423
            7   C8y C     5.8445  -12.3183
            8   C8y C     8.1440  -12.3183
            9   C1y C     9.2589  -14.2694
            10  C1x C     8.1440  -16.2204
            11  O2x O     4.5206  -13.5725
            12  C1y C     5.8445  -16.2204
            13  C1x C    10.3737  -13.6423
            14  C8y C     5.8445  -10.9944
            15  C1x C     9.2589  -13.0151
            16  C8x C     8.1440  -10.9944
            17  N1y N    10.3737  -14.9661
            18  C1x C     6.9594  -16.9172
            19  O1a O     4.7297  -16.9172
            20  C8x C     7.0291  -10.3673
            21  O1a O     4.7297  -10.3673
            22  O1a O     9.3982  -15.8720
            23  C1b C    11.7726  -14.9661
            24  C1y C    12.4755  -16.1834
            25  C1x C    12.1154  -17.5269
            26  C1x C    13.4590  -17.8870
            27  C1x C    13.8190  -16.5434
BOND        31
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   24  27 1
///
ENTRY       D00844                      Drug
NAME        Oxymorphone hydrochloride (USP);
            Numorphan (TN);
            Opana (TN)
FORMULA     C17H19NO4. HCl
EXACT_MASS  337.1081
MOL_WEIGHT  337.798
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AA11
            Chemical structure group: DG01343
            Product (DG01343): D00844<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 357-07-3
            PubChem: 7847909
            ChEBI: 7866
            LigandBox: D00844
            NIKKAJI: J219.953J
ATOM        23
            1   X   Cl   28.8996  -15.0125
            2   C1z C    23.5917  -17.6850
            3   C8y C    23.5857  -16.3337
            4   C1z C    24.7573  -18.3521
            5   C1y C    22.4376  -18.3637
            6   C8y C    22.4201  -15.6610
            7   C8y C    24.7515  -15.6610
            8   C1y C    25.9174  -17.6677
            9   C1x C    24.7630  -19.6859
            10  O1a O    25.9174  -19.2917
            11  O2x O    21.7357  -17.0300
            12  C5x C    22.4433  -19.6975
            13  C8y C    22.4201  -14.3156
            14  C1x C    25.9174  -16.3278
            15  C8x C    24.7515  -14.3156
            16  N1y N    27.0771  -18.3403
            17  C1x C    23.6090  -20.3645
            18  O5x O    21.2660  -20.3586
            19  C8x C    23.5857  -13.6429
            20  O1a O    21.2486  -13.6429
            21  C1a C    28.4226  -18.3403
            22  C1x C    27.0771  -17.0172
            23  C1x C    24.7979  -16.9886
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     4  10 1 #Up
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 2
            12    7  14 1
            13    7  15 1
            14    8  16 1 #Up
            15    9  17 1
            16   12  18 2
            17   13  19 1
            18   13  20 1
            19   16  21 1
            20    6  11 1
            21    8  14 1
            22   12  17 1
            23   15  19 2
            24    2  23 1 #Up
            25   23  22 1
            26   16  22 1 #Up
///
ENTRY       D00845                      Drug
NAME        Sufentanil citrate (USP);
            Dsuvia (TN);
            Sufenta (TN)
FORMULA     C22H30N2O2S. C6H8O7
EXACT_MASS  578.2298
MOL_WEIGHT  578.6743
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N01AH03
            Chemical structure group: DG00793
            Product (DG00793): D00845<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 60561-17-3
            PubChem: 7847910
            ChEBI: 9317
            LigandBox: D00845
            NIKKAJI: J269.155H
ATOM        40
            1   C1d C    35.6633  -27.5656
            2   C1b C    34.4595  -28.2659
            3   C1b C    36.8796  -28.2598
            4   C6a C    36.3636  -26.3555
            5   O1a O    34.9630  -26.3495
            6   C6a C    33.2494  -27.5718
            7   C6a C    36.8796  -29.6540
            8   O6a O    35.6510  -25.1331
            9   O6a O    37.7581  -26.3555
            10  O6a O    32.0331  -28.2721
            11  O6a O    33.2432  -26.1713
            12  O6a O    38.0898  -30.3483
            13  O6a O    35.6573  -30.3483
            14  C8x C    17.1500  -27.4400
            15  C8x C    17.1500  -28.8400
            16  C8x C    18.3400  -29.5400
            17  C8x C    19.6000  -28.8400
            18  C8y C    19.6000  -27.4400
            19  C8x C    18.3400  -26.7400
            20  N1c N    20.7900  -26.7400
            21  C1z C    22.0500  -27.4400
            22  C1x C    22.0500  -28.8400
            23  C1x C    23.2400  -29.5400
            24  N1y N    24.4300  -28.8400
            25  C1x C    24.4300  -27.4400
            26  C1x C    23.2400  -26.7400
            27  C1b C    25.6900  -29.5400
            28  C1b C    26.8800  -28.8400
            29  C8y C    28.0700  -29.5400
            30  C8x C    28.4200  -30.8700
            31  C8x C    29.8200  -30.8700
            32  C8x C    30.3100  -29.6100
            33  S2x S    29.1900  -28.7700
            34  C5a C    20.7900  -25.3400
            35  O5a O    19.6000  -24.6400
            36  C1b C    22.0500  -24.6400
            37  C1a C    23.2400  -25.3400
            38  C1b C    20.7900  -28.1400
            39  O2a O    20.7900  -29.5400
            40  C1a C    19.6000  -30.2400
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   24  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   29  33 1
            35   20  34 1
            36   34  35 2
            37   34  36 1
            38   36  37 1
            39   21  38 1
            40   38  39 1
            41   39  40 1
///
ENTRY       D00846            Mixture   Drug
NAME        Hydrocodone bitartrate and acetaminophen;
            Hydrocodone bitartrate and paracetamol;
            Vicodin (TN)
FORMULA     C18H21NO3. C8H9NO2. C4H6O6
EXACT_MASS  600.2319
MOL_WEIGHT  600.6136
COMPONENT   Hydrocodone bitartrate [DR:D03725], Acetaminophen [DR:D00217]
REMARK      Product: D00846<US>
EFFICACY    Analgesic
DBLINKS     CAS: 330988-71-1
            PubChem: 7847911
            ChEBI: 5780
            LigandBox: D00846
ATOM        43
            1   C8y C    35.6036  -11.9087
            2   C8x C    35.6036  -13.3162
            3   C8x C    34.3890  -11.2139
            4   N1b N    36.8183  -11.2139
            5   C8x C    34.3890  -14.0227
            6   C8x C    33.1685  -11.9087
            7   C5a C    38.0388  -11.9146
            8   C8y C    33.1685  -13.3162
            9   C1a C    39.2605  -11.2139
            10  O5a O    38.0329  -13.3162
            11  O1a O    31.9538  -14.0227
            12  C1z C    24.9900  -15.0500
            13  C8y C    24.9900  -13.7200
            14  C1y C    26.1800  -15.7500
            15  C1y C    23.8700  -15.6800
            16  C1x C    26.1800  -14.4200
            17  C8y C    23.8700  -13.0900
            18  C8y C    26.1800  -13.0900
            19  C1y C    27.3000  -15.0500
            20  C1x C    26.1800  -17.0100
            21  O2x O    22.6100  -14.3500
            22  C5x C    23.8700  -17.0100
            23  C1x C    28.4200  -14.4200
            24  C8y C    23.8700  -11.7600
            25  C1x C    27.3000  -13.7900
            26  C8x C    26.1800  -11.7600
            27  N1y N    28.4200  -15.7500
            28  C1x C    24.9900  -17.7100
            29  O5x O    22.8200  -17.7100
            30  C8x C    25.0600  -11.1300
            31  O2a O    22.8200  -11.1300
            32  C1a C    21.6300  -11.7600
            33  C1a C    29.8200  -15.7500
            34  O6a O    33.2031  -16.1006
            35  C6a C    34.4156  -16.8006
            36  C1c C    35.6281  -16.1006
            37  C1c C    36.8405  -16.8006
            38  C6a C    38.0531  -16.1006
            39  O6a O    39.2655  -16.8006
            40  O6a O    34.4156  -18.2005
            41  O1a O    35.6281  -14.7005
            42  O1a O    36.8405  -18.2006
            43  O6a O    38.0531  -14.7008
BOND        46
            1     7   9 1
            2     7  10 2
            3     8  11 1
            4     6   8 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 2
            9     3   6 1
            10    4   7 1
            11    5   8 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1 #Up
            27   20  28 1
            28   22  29 2
            29   24  30 2
            30   24  31 1
            31   31  32 1
            32   17  21 1
            33   19  25 1
            34   22  28 1
            35   23  27 1
            36   26  30 1
            37   27  33 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   35  40 2
            44   36  41 1 #Down
            45   37  42 1 #Down
            46   38  43 2
///
ENTRY       D00847                      Drug
NAME        Oxycodone hydrochloride (USP);
            Oxecta (TN);
            Oxycontin (TN);
            Roxicodone (TN)
FORMULA     C18H21NO4. HCl
EXACT_MASS  351.1237
MOL_WEIGHT  351.8246
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08026
            ATC code: N02AA05
            Chemical structure group: DG00813
            Product (DG00813): D00847<US> D05462<JP>
            Product (mixture): D02153<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 124-90-3
            PubChem: 7847912
            ChEBI: 7859
            LigandBox: D00847
            NIKKAJI: J281.239H
ATOM        24
            1   C1z C    24.4381  -17.6672
            2   C8y C    24.4321  -16.3168
            3   C1z C    25.6030  -18.3338
            4   C1y C    23.2847  -18.3454
            5   C8y C    23.2672  -15.6445
            6   C8y C    25.5972  -15.6445
            7   C1y C    26.7623  -17.6499
            8   C1x C    25.6087  -19.6668
            9   O1a O    26.7623  -19.2729
            10  O2x O    22.5833  -17.0126
            11  C5x C    23.2905  -19.6784
            12  C8y C    23.2672  -14.2999
            13  C1x C    26.7623  -16.3109
            14  C8x C    25.5972  -14.2999
            15  N1y N    27.9213  -18.3221
            16  C1x C    24.4554  -20.3450
            17  O5x O    22.1139  -20.3391
            18  C8x C    24.4321  -13.6277
            19  O2a O    22.0966  -13.6277
            20  C1a C    29.2659  -18.3221
            21  C1x C    27.9213  -16.9998
            22  C1x C    25.6435  -17.0412
            23  C1a C    20.8657  -14.3423
            24  X   Cl   29.6100  -14.9100
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1
///
ENTRY       D00848                      Drug
NAME        Dextromethorphan hydrobromide (USP);
            Dextromethorphan hydrobromide hydrate (JP18);
            Benylin DM (TN)
FORMULA     C18H25NO. HBr. H2O
EXACT_MASS  369.1303
MOL_WEIGHT  370.3244
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2223
            ATC code: R05DA09
            Chemical structure group: DG01078
            Product (DG01078): D00848<JP>
            Product (mixture): D04340<JP> D10208<US> D11647<US> D11854<US>
EFFICACY    Antitussive
COMMENT     Opium alkaloid, morhinan, nonnarcotic
TARGET      SIGMAR1 [HSA:10280] [KO:K20719]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 6700-34-1
            PubChem: 7847913
            ChEBI: 4471
            LigandBox: D00848
            NIKKAJI: J555.248F
ATOM        22
            1   O0  O    34.7054  -15.2068
            2   X   Br   34.2524  -13.3741
            3   C1x C    24.6400  -15.4000
            4   C1x C    24.6400  -16.8000
            5   C1x C    25.8524  -17.5000
            6   C1x C    27.0649  -16.8000
            7   C1y C    27.0649  -15.4000
            8   C1z C    25.8524  -14.7000
            9   C1y C    28.2773  -14.7000
            10  C1x C    28.2773  -13.3000
            11  C8y C    27.0649  -12.6000
            12  C8y C    25.8524  -13.3000
            13  C8x C    27.0649  -11.2000
            14  C8x C    25.8524  -10.5000
            15  C8y C    24.6400  -11.2000
            16  C8x C    24.6400  -12.6000
            17  O2a O    23.4276  -10.5000
            18  C1a C    22.2321  -11.1904
            19  C1x C    27.0649  -14.0000
            20  N1y N    29.4918  -15.4012
            21  C1x C    29.4918  -14.0012
            22  C1a C    30.8918  -15.4012
BOND        23
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11    8  12 1
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   12  16 1
            17   15  17 1
            18   17  18 1
            19    8  19 1 #Down
            20    9  20 1 #Down
            21   20  21 1
            22   21  19 1
            23   20  22 1
///
ENTRY       D00849                      Drug
NAME        Methacycline hydrochloride (JAN/USP);
            Rondomycin (TN)
FORMULA     C22H22N2O8. HCl
EXACT_MASS  478.1143
MOL_WEIGHT  478.8796
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C08029
            ATC code: J01AA05
            Chemical structure group: DG00514
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 3963-95-9
            PubChem: 7847914
            ChEBI: 6806
            LigandBox: D00849
            NIKKAJI: J219.963G
ATOM        33
            1   X   Cl   40.2039  -17.3526
            2   C8x C    25.2700  -17.1500
            3   C8x C    25.2700  -18.5500
            4   C8y C    26.4600  -19.2500
            5   C8y C    27.7200  -18.5500
            6   C8y C    27.7200  -17.1500
            7   C8x C    26.4600  -16.4500
            8   C5x C    28.9100  -19.2500
            9   C2y C    30.1000  -18.5500
            10  C1y C    30.1000  -17.1500
            11  C2y C    28.9100  -16.4500
            12  C2y C    31.3600  -19.2500
            13  C1z C    32.5500  -18.5500
            14  C1y C    32.5500  -17.1500
            15  C1y C    31.3600  -16.4500
            16  C5x C    33.7400  -19.2500
            17  C2y C    35.0000  -18.5500
            18  C2y C    35.0000  -17.1500
            19  C1y C    33.7400  -16.4500
            20  C2a C    28.9100  -15.0500
            21  O5x O    28.9100  -20.6500
            22  O5x O    33.7400  -20.6500
            23  O1a O    26.4600  -20.6500
            24  O1a O    31.3600  -20.6500
            25  C5a C    36.1900  -19.2500
            26  N1a N    37.3800  -18.5500
            27  O5a O    36.1900  -20.6500
            28  O1a O    36.1900  -16.4500
            29  O1a O    31.3600  -14.8400
            30  N1c N    33.7400  -14.2800
            31  O1a O    32.5500  -19.9500
            32  C1a C    34.9300  -13.5800
            33  C1a C    32.5500  -13.5800
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 1
            22   11  20 2
            23    8  21 2
            24   16  22 2
            25    4  23 1
            26   12  24 1
            27   17  25 1
            28   25  26 1
            29   25  27 2
            30   18  28 1
            31   15  29 1 #Down
            32   19  30 1 #Down
            33   13  31 1 #Down
            34   30  32 1
            35   30  33 1
///
ENTRY       D00850                      Drug
NAME        Minocycline hydrochloride (JP18/USP);
            Arestin (TN);
            Dynacin (TN);
            Minocin (TN);
            Solodyn (TN)
FORMULA     C23H27N3O7. HCl
EXACT_MASS  493.1616
MOL_WEIGHT  493.9373
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Therapeutic category: 2760 6152
            ATC code: A01AB23 D10AF07 J01AA08
            Chemical structure group: DG00009
            Product (DG00009): D00850<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Rocky Mountain spotted fever [DS:H00323]
            Typhus fever [DS:H00322]
            Q fever [DS:H00310]
            Lymphogranuloma venereum [DS:H00348]
            Psittacosis [DS:H00350]
            Trachoma [DS:H00349]
            Relapsing fever [DS:H00427]
            Chancroid [DS:H00305]
            Plague [DS:H00297]
            Tularemia [DS:H00312]
            Cholera [DS:H00110]
            Campylobacter fetus infections [DS:H00321]
            Brucellosis [DS:H00325]
            Bartonellosis [DS:H00326]
            Granuloma inguinale [DS:H01415]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Listeriosis [DS:H00332]
            Anthrax [DS:H00328]
            Vincent's infection [DS:H01440]
            Actinomycosis [DS:H01325]
            Acute intestinal amebiasis [DS:H00360]
            Acne vulgaris [DS:H01445]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 13614-98-7
            PubChem: 7847915
            ChEBI: 50697
            LigandBox: D00850
            NIKKAJI: J280.738F
ATOM        34
            1   C1y C    26.3399  -16.6515
            2   C1z C    26.3516  -18.0316
            3   C1y C    27.5270  -15.9498
            4   C1x C    25.1294  -15.9791
            5   C2y C    25.1703  -18.7451
            6   C5x C    27.5562  -18.7099
            7   O1a O    26.3516  -19.4294
            8   C2y C    28.7958  -16.6281
            9   N1c N    27.5094  -14.5522
            10  C1y C    23.9423  -16.6866
            11  C2y C    23.9657  -18.0667
            12  O1a O    25.1937  -20.1428
            13  C2y C    28.7433  -18.0082
            14  O5x O    27.5679  -20.1134
            15  O1a O    29.9304  -15.9206
            16  C1a C    28.7141  -13.8388
            17  C1a C    26.2931  -13.8681
            18  C1x C    22.7318  -16.0083
            19  C5x C    22.7727  -18.7861
            20  C5a C    29.9597  -18.6982
            21  C8y C    21.5389  -16.7217
            22  C8y C    21.5621  -18.1135
            23  O5x O    22.7261  -20.1836
            24  N1a N    31.1643  -17.9848
            25  O5a O    29.9772  -20.0960
            26  C8y C    20.3108  -16.0434
            27  C8y C    20.3693  -18.8387
            28  C8x C    19.1179  -16.7685
            29  N1c N    20.2874  -14.6458
            30  C8x C    19.1413  -18.1661
            31  O1a O    20.3985  -20.2422
            32  C1a C    21.4862  -13.9264
            33  C1a C    19.0652  -13.9675
            34  X   Cl   34.4400  -16.8000
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33    8  13 2
            34   10  11 1
            35   21  22 2
            36   28  30 1
///
ENTRY       D00851                      Drug
NAME        Erythromycin estolate (USP);
            Erythromycin estorate (JAN);
            Ilosone (TN)
FORMULA     C40H71NO14. C12H26O4S
EXACT_MASS  1055.6426
MOL_WEIGHT  1056.3875
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C08031
            ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Active form of prodrug: Erythromycin [DR:D00140]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 3521-62-8
            PubChem: 7847916
            ChEBI: 4846
            LigandBox: D00851
            NIKKAJI: J383.158B
ATOM        72
            1   C1y C     8.6520  -15.8825
            2   C1z C     8.6520  -14.5689
            3   C1y C     7.5110  -16.5339
            4   O2a O    11.1010  -16.9101
            5   C1x C     7.5110  -13.9120
            6   O1a O     9.6429  -13.6171
            7   C1a C     9.8879  -14.9862
            8   C1y C     7.5110  -17.8476
            9   C1a C     6.5756  -15.5493
            10  C1y C    13.0541  -16.0150
            11  C1y C     7.5110  -12.5928
            12  O2a O     8.2235  -19.1557
            13  C1y C     6.3810  -18.5045
            14  C1y C    14.1798  -16.6811
            15  O2x O    13.0658  -14.7018
            16  C5x C     6.3810  -11.9414
            17  C1a C     8.6520  -11.9414
            18  C1y C     9.6844  -19.5584
            19  C7x C     5.2399  -17.8476
            20  C1a C     6.3810  -19.8180
            21  C1y C    15.3897  -16.0436
            22  O7a O    14.2385  -18.8086
            23  C1y C    14.2129  -14.0616
            24  C1y C     5.2399  -12.5928
            25  O5x O     6.3810  -10.6277
            26  C1x C     9.6844  -20.8666
            27  O2x O    10.8257  -18.9017
            28  O7x O     5.2399  -16.5339
            29  O6a O     4.2211  -18.7605
            30  C1x C    15.4060  -14.7352
            31  N1c N    16.4526  -16.7069
            32  C1a C    14.2319  -12.7505
            33  C1y C     5.2399  -13.9120
            34  C1a C     4.1044  -11.9414
            35  C1z C    10.8257  -21.5290
            36  C1y C    11.9555  -19.5584
            37  C1y C     4.1044  -15.8825
            38  C1z C     4.1044  -14.5689
            39  O1a O     6.3810  -14.5689
            40  C1y C    11.9555  -20.8666
            41  O2a O    10.8257  -22.8038
            42  C1a C    12.2172  -22.4754
            43  C1a C    13.0967  -18.9073
            44  C1b C     2.9687  -16.5339
            45  C1a C     2.9020  -15.1142
            46  O1a O     2.9020  -13.9065
            47  O1a O    13.0967  -21.5290
            48  C1a C    11.8832  -23.7278
            49  C1a C     3.0025  -17.6137
            50  C1a C    17.6537  -16.0252
            51  C7a C    15.3913  -19.4848
            52  O6a O    15.3913  -20.8340
            53  C1b C    16.5282  -18.8337
            54  C1a C    17.6754  -19.5017
            55  C1a C    16.4526  -18.0561
            56  C1b C    36.4700  -17.3600
            57  C1b C    35.2576  -18.0600
            58  C1b C    34.0621  -17.3696
            59  C1b C    32.8747  -18.0551
            60  C1b C    31.6835  -17.3671
            61  C1b C    30.4940  -18.0538
            62  C1b C    29.3039  -17.3665
            63  C1b C    28.1138  -18.0535
            64  C1b C    26.9240  -17.3663
            65  C1b C    25.7338  -18.0534
            66  C1b C    24.5440  -17.3662
            67  O2a O    23.3538  -18.0534
            68  C1a C    37.6824  -18.0600
            69  S4a S    21.9812  -18.0478
            70  O1d O    20.5800  -18.0709
            71  O1d O    21.9726  -16.6600
            72  O1d O    21.9900  -19.4600
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   22  51 1
            54   51  52 2
            55   51  53 1
            56   53  54 1
            57   31  55 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   56  68 1
            70   67  69 1
            71   69  70 1
            72   69  71 2
            73   69  72 2
///
ENTRY       D00852                      Drug
NAME        Quinupristin (JAN/USAN/INN)
FORMULA     C53H67N9O10S
EXACT_MASS  1021.4732
MOL_WEIGHT  1022.2184
REMARK      Same as: C08032
            Product (mixture): D00854<US>
EFFICACY    Antibacterial
COMMENT     Streptogramin
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 120138-50-3
            PubChem: 7847917
            ChEBI: 8732
            LigandBox: D00852
            NIKKAJI: J492.986A
ATOM        73
            1   N1y N    30.2680  -16.9220
            2   C1y C    30.2680  -18.2212
            3   C5x C    31.4988  -16.2382
            4   C1x C    29.1055  -16.2382
            5   C5x C    31.4304  -18.9050
            6   C1x C    29.1055  -18.9050
            7   C1y C    27.9431  -16.9220
            8   N1x N    32.6613  -18.2212
            9   O5x O    31.4304  -20.2726
            10  C5x C    27.9431  -18.2212
            11  C1b C    26.7806  -16.2382
            12  C1y C    33.8237  -18.9050
            13  O5x O    26.7806  -18.9050
            14  S2a S    25.6182  -16.9220
            15  C8y C    33.8237  -20.2726
            16  C7x C    34.9862  -18.2212
            17  C1y C    24.4557  -16.2382
            18  C8x C    32.6613  -20.9564
            19  C8x C    34.9862  -20.9564
            20  O7x O    36.1487  -18.9050
            21  O6a O    34.9862  -16.8536
            22  C1y C    23.2932  -16.9220
            23  C1x C    24.4557  -14.8706
            24  C8x C    32.6613  -22.3240
            25  C8x C    34.9862  -22.2556
            26  C1y C    37.3111  -18.2212
            27  C1x C    22.6094  -15.7595
            28  C1x C    22.1308  -16.2382
            29  N1y N    23.2932  -14.1868
            30  C8x C    33.8237  -22.9394
            31  C1y C    38.4736  -18.9050
            32  C1x C    23.9770  -15.3492
            33  C1x C    22.1308  -14.8706
            34  N1b N    38.5420  -21.5034
            35  C5a C    39.7044  -22.1872
            36  C8y C    39.7044  -23.4864
            37  O5a O    40.8669  -21.5034
            38  C8y C    40.8669  -24.1702
            39  N5x N    38.5420  -24.1702
            40  C8x C    40.8669  -25.5378
            41  O1a O    42.0293  -23.4864
            42  C8x C    38.5420  -25.5378
            43  C8x C    39.7044  -26.2216
            44  C1y C    31.4988  -14.8706
            45  O5x O    32.6613  -16.9220
            46  N1y N    32.6613  -14.1184
            47  C1b C    30.2680  -14.2551
            48  C8y C    30.2680  -12.8875
            49  C8x C    31.4304  -12.1354
            50  C8x C    31.4304  -10.7678
            51  C8y C    30.1996  -10.1523
            52  C8x C    29.0372  -10.8361
            53  C8x C    29.0372  -12.2037
            54  N1c N    30.1996   -8.7847
            55  C1a C    31.4304   -8.1693
            56  C1a C    29.0372   -8.0326
            57  C5x C    33.8237  -14.8022
            58  C1a C    32.6613  -12.7508
            59  O5x O    33.8237  -16.1698
            60  C5x C    39.6360  -18.2212
            61  N1x N    39.6360  -16.8536
            62  O5x O    40.7985  -18.9050
            63  C1a C    37.3111  -20.1358
            64  C1y C    38.4736  -16.1698
            65  C5x C    38.4736  -14.8022
            66  C1b C    37.2427  -16.8536
            67  C1a C    36.2170  -15.7595
            68  O5x O    39.6360  -14.1184
            69  N1y N    36.9008  -13.5030
            70  C1y C    35.5332  -13.5030
            71  C1x C    37.3111  -12.2037
            72  C1x C    36.2170  -11.3832
            73  C1x C    35.1230  -12.2037
BOND        80
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1 #Down
            15   12  16 1
            16   17  14 1 #Up
            17   15  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   31  34 1 #Up
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   36  39 2
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43    7  10 1
            44   25  30 1
            45   29  32 1
            46   29  33 1
            47   42  43 2
            48    3  44 1
            49    3  45 2
            50   44  46 1
            51   44  47 1 #Down
            52   47  48 1
            53   48  49 2
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   48  53 1
            59   51  54 1
            60   54  55 1
            61   54  56 1
            62   46  57 1
            63   46  58 1
            64   57  59 2
            65   31  60 1
            66   60  61 1
            67   60  62 2
            68   26  63 1 #Down
            69   61  64 1
            70   64  65 1
            71   64  66 1 #Down
            72   66  67 1
            73   65  68 2
            74   70  69 1
            75   69  71 1
            76   71  72 1
            77   72  73 1
            78   70  73 1
            79   57  70 1
            80   69  65 1
///
ENTRY       D00853                      Drug
NAME        Dalfopristin (JAN/USAN/INN)
FORMULA     C34H50N4O9S
EXACT_MASS  690.3299
MOL_WEIGHT  690.8472
REMARK      Same as: C08033
            Product (mixture): D00854<US>
EFFICACY    Antibacterial
COMMENT     Streptogramin
INTERACTION  
DBLINKS     CAS: 112362-50-2
            PubChem: 7847918
            ChEBI: 4309
            LigandBox: D00853
            NIKKAJI: J492.987J
ATOM        48
            1   C1y C    17.0106  -16.2369
            2   N1y N    18.4020  -16.2429
            3   C1y C    16.6439  -17.5814
            4   C7a C    15.7999  -15.5441
            5   C5a C    19.6069  -15.4628
            6   C1x C    18.8967  -17.4709
            7   C1x C    17.8140  -18.3498
            8   S4a S    15.4274  -18.2800
            9   O7a O    14.5892  -16.2369
            10  O6a O    15.7942  -14.1413
            11  C8y C    20.8119  -16.1729
            12  O5a O    19.6011  -14.0657
            13  C1b C    15.4274  -19.6713
            14  O3c O    14.2107  -18.9669
            15  O3c O    15.4915  -16.8771
            16  C1c C    13.3900  -15.5441
            17  N5x N    21.9761  -15.4103
            18  C8x C    21.1669  -17.5874
            19  C1b C    14.2166  -20.3582
            20  C1c C    13.3900  -14.1472
            21  C1c C    12.1792  -16.2310
            22  C8y C    23.0531  -16.2891
            23  O2x O    22.5583  -17.5873
            24  N1c N    14.2166  -21.7551
            25  C2b C    14.5892  -13.4544
            26  C1a C    12.3887  -13.1517
            27  C1a C    12.1733  -17.6339
            28  C1a C    10.9626  -15.5324
            29  C1b C    24.5315  -15.7246
            30  C1b C    13.0058  -22.4537
            31  C1b C    15.4333  -22.4363
            32  C2b C    14.5892  -12.0632
            33  C5a C    24.8867  -14.3741
            34  C1a C    11.8008  -21.7551
            35  C1a C    16.6382  -21.7320
            36  C5a C    15.7999  -11.3647
            37  C1b C    23.9029  -13.3845
            38  O5a O    26.2372  -14.0016
            39  N1b N    17.0106  -12.0516
            40  O5a O    15.7942   -9.9617
            41  C1c C    24.2638  -12.0340
            42  C1b C    18.2215  -11.3588
            43  C2b C    23.0531  -11.3414
            44  O1a O    25.5561  -11.4986
            45  C2b C    19.4322  -12.0457
            46  C2c C    21.8481  -12.0399
            47  C2b C    20.6372  -11.3531
            48  C1a C    21.8422  -13.4371
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   43  46 2
            46   45  47 2
            47   46  48 1
            48    6   7 1
            49   22  23 1
            50   46  47 1
///
ENTRY       D00854            Mixture   Drug
NAME        Quinupristin and dalfopristin;
            Synercid (TN)
  ABBR      Q-D
FORMULA     C53H67N9O10S. C34H50N4O9S
EXACT_MASS  1711.803
MOL_WEIGHT  1713.0656
COMPONENT   Quinupristin [DR:D00852], Dalfopristin [DR:D00853]
CLASS       Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C08034
            ATC code: J01FG02
            Product: D00854<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Infections caused by Staphylococcus aureus, methicillin susceptible [DS:H01409]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 126602-89-9
            PubChem: 7847919
            ChEBI: 8733
            LigandBox: D00854
            NIKKAJI: J508.358C
ATOM        121
            1   C1y C    40.5311  -14.7670
            2   N1y N    41.9225  -14.7730
            3   C1y C    40.1644  -16.1115
            4   C7a C    39.3204  -14.0742
            5   C5a C    43.1274  -13.9929
            6   C1x C    42.4172  -16.0010
            7   C1x C    41.3345  -16.8800
            8   S4a S    38.9479  -16.8102
            9   O7a O    38.1097  -14.7670
            10  O6a O    39.3147  -12.6714
            11  C8y C    44.3324  -14.7030
            12  O5a O    43.1216  -12.5958
            13  C1b C    38.9479  -18.2015
            14  O3c O    37.7312  -17.4971
            15  O3c O    38.9420  -15.4072
            16  C1c C    36.9105  -14.0742
            17  N5x N    45.4966  -13.9404
            18  C8x C    44.6874  -16.1175
            19  C1b C    37.7371  -18.8884
            20  C1c C    36.9105  -12.6773
            21  C1c C    35.6996  -14.7611
            22  C8y C    46.5737  -14.8192
            23  O2x O    46.0789  -16.1174
            24  N1c N    37.7371  -20.2853
            25  C2b C    38.1097  -11.9845
            26  C1a C    35.9091  -11.6818
            27  C1a C    35.6937  -16.1640
            28  C1a C    34.4830  -14.0625
            29  C1b C    48.0521  -14.2547
            30  C1b C    36.5262  -20.9839
            31  C1b C    38.9538  -20.9665
            32  C2b C    38.1097  -10.5933
            33  C5a C    48.4073  -12.9042
            34  C1a C    35.3212  -20.2853
            35  C1a C    40.1587  -20.2622
            36  C5a C    39.3204   -9.8948
            37  C1b C    47.4235  -11.9146
            38  O5a O    49.7578  -12.5317
            39  N1b N    40.5311  -10.5817
            40  O5a O    39.3147   -8.4918
            41  C1c C    47.7844  -10.5641
            42  C1b C    41.7420   -9.8889
            43  C2b C    46.5737   -9.8715
            44  O1a O    49.0767  -10.0287
            45  C2b C    42.9527  -10.5758
            46  C2c C    45.3686  -10.5700
            47  C2b C    44.1577   -9.8832
            48  C1a C    45.3627  -11.9672
            49  N1y N    22.5683  -16.9222
            50  C1y C    22.5683  -18.2214
            51  C5x C    23.7991  -16.2383
            52  C1x C    21.4058  -16.2383
            53  C5x C    23.7307  -18.9052
            54  C1x C    21.4058  -18.9052
            55  C1y C    20.2434  -16.9222
            56  N1x N    24.9616  -18.2214
            57  O5x O    23.7307  -20.2728
            58  C5x C    20.2434  -18.2214
            59  C1b C    19.0808  -16.2383
            60  C1y C    26.1240  -18.9052
            61  O5x O    19.0808  -18.9052
            62  S2a S    17.9184  -16.9222
            63  C8y C    26.1240  -20.2728
            64  C7x C    27.2865  -18.2214
            65  C1y C    16.7559  -16.2383
            66  C8x C    24.9616  -20.9566
            67  C8x C    27.2865  -20.9566
            68  O7x O    28.4491  -18.9052
            69  O6a O    27.2865  -16.8538
            70  C1y C    15.5934  -16.9222
            71  C1x C    16.7559  -14.8707
            72  C8x C    24.9616  -22.3242
            73  C8x C    27.2865  -22.2558
            74  C1y C    29.6115  -18.2214
            75  C1x C    14.9096  -15.7596
            76  C1x C    14.4310  -16.2383
            77  N1y N    15.5934  -14.1869
            78  C8x C    26.1240  -22.9396
            79  C1y C    30.7740  -18.9052
            80  C1x C    16.2772  -15.3493
            81  C1x C    14.4310  -14.8707
            82  N1b N    30.8424  -21.5036
            83  C5a C    32.0048  -22.1874
            84  C8y C    32.0048  -23.4866
            85  O5a O    33.1673  -21.5036
            86  C8y C    33.1673  -24.1704
            87  N5x N    30.8424  -24.1704
            88  C8x C    33.1673  -25.5381
            89  O1a O    34.3297  -23.4866
            90  C8x C    30.8424  -25.5381
            91  C8x C    32.0048  -26.2219
            92  C1y C    23.7991  -14.8707
            93  O5x O    24.9616  -16.9222
            94  N1y N    24.9616  -14.1185
            95  C1b C    22.5683  -14.2552
            96  C8y C    22.5683  -12.8876
            97  C8x C    23.7307  -12.1355
            98  C8x C    23.7307  -10.7679
            99  C8y C    22.4999  -10.1524
            100 C8x C    21.3375  -10.8362
            101 C8x C    21.3375  -12.2038
            102 N1c N    22.4999   -8.7848
            103 C1a C    23.7307   -8.1694
            104 C1a C    21.3375   -8.0327
            105 C5x C    26.1240  -14.8023
            106 C1a C    24.9616  -12.7509
            107 O5x O    26.1240  -16.1699
            108 C5x C    31.9364  -18.2214
            109 N1x N    31.9364  -16.8538
            110 O5x O    33.0989  -18.9052
            111 C1a C    29.6115  -20.1360
            112 C1y C    30.7740  -16.1699
            113 C5x C    30.7740  -14.8023
            114 C1b C    29.5431  -16.8538
            115 C1a C    28.5174  -15.7596
            116 O5x O    31.9364  -14.1185
            117 N1y N    29.2012  -13.5031
            118 C1y C    27.8335  -13.5031
            119 C1x C    29.6115  -12.2038
            120 C1x C    28.5174  -11.3833
            121 C1x C    27.4233  -12.2038
BOND        130
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   43  46 2
            46   45  47 2
            47   46  48 1
            48    6   7 1
            49   22  23 1
            50   46  47 1
            51   49  50 1
            52   49  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 1
            56   52  55 1
            57   53  56 1
            58   53  57 2
            59   54  58 1
            60   55  59 1
            61   56  60 1
            62   58  61 2
            63   59  62 1
            64   60  63 1 #Down
            65   60  64 1
            66   65  62 1 #Up
            67   63  66 2
            68   63  67 1
            69   64  68 1
            70   64  69 2
            71   65  70 1
            72   65  71 1
            73   66  72 1
            74   67  73 2
            75   68  74 1
            76   70  75 1
            77   70  76 1
            78   71  77 1
            79   72  78 2
            80   74  79 1
            81   75  80 1
            82   76  81 1
            83   79  82 1 #Up
            84   82  83 1
            85   83  84 1
            86   83  85 2
            87   84  86 1
            88   84  87 2
            89   86  88 2
            90   86  89 1
            91   87  90 1
            92   88  91 1
            93   55  58 1
            94   73  78 1
            95   77  80 1
            96   77  81 1
            97   90  91 2
            98   51  92 1
            99   51  93 2
            100  92  94 1
            101  92  95 1 #Down
            102  95  96 1
            103  96  97 2
            104  97  98 1
            105  98  99 2
            106  99 100 1
            107 100 101 2
            108  96 101 1
            109  99 102 1
            110 102 103 1
            111 102 104 1
            112  94 105 1
            113  94 106 1
            114 105 107 2
            115  79 108 1
            116 108 109 1
            117 108 110 2
            118  74 111 1 #Down
            119 109 112 1
            120 112 113 1
            121 112 114 1 #Down
            122 114 115 1
            123 113 116 2
            124 118 117 1
            125 117 119 1
            126 119 120 1
            127 120 121 1
            128 118 121 1
            129 105 118 1
            130 117 113 1
///
ENTRY       D00855                      Drug
NAME        Methenamine hippurate (JAN/USP);
            Hiprex (TN);
            Urex (TN)
FORMULA     C9H9NO3. C6H12N4
EXACT_MASS  319.1644
MOL_WEIGHT  319.3589
REMARK      ATC code: J01XX05
            Chemical structure group: DG00635
            Product (DG00635): D00393<JP> D00855<US>
EFFICACY    Antibacterial, Antiseptic
COMMENT     Adamantane derivative
INTERACTION  
DBLINKS     CAS: 5714-73-8
            PubChem: 7847920
            ChEBI: 6825
            LigandBox: D00855
            NIKKAJI: J244.728B
ATOM        23
            1   C8y C    11.0486   -5.9793
            2   C5a C    11.0486   -4.5790
            3   C8x C     9.8292   -6.6852
            4   C8x C    12.2563   -6.6852
            5   N1b N    12.2680   -3.8789
            6   O5a O     9.8350   -3.8789
            7   C8x C     9.8292   -8.0854
            8   C8x C    12.2563   -8.0854
            9   C1b C    13.4640   -4.5790
            10  C8x C    11.0486   -8.7855
            11  C6a C    14.6775   -3.8789
            12  O6a O    15.8910   -4.5790
            13  O6a O    14.6718   -2.4787
            14  N1y N     6.1914   -4.4324
            15  C1x C     7.1135   -5.0386
            16  C1x C     5.7742   -5.4543
            17  C1x C     5.1163   -5.0386
            18  N1y N     7.1135   -6.1900
            19  N1y N     5.7094   -7.4618
            20  N1y N     5.1213   -6.1900
            21  C1x C     7.3938   -7.9435
            22  C1x C     6.1098   -6.7957
            23  C1x C     4.3114   -7.7521
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 2
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  21 1
            24   20  22 1
            25   20  23 1
///
ENTRY       D00856                      Drug
NAME        Methenamine mandelate (USP);
            Hexamine mandelate (JAN);
            Mandelamine (TN)
FORMULA     C8H8O3. C6H12N4
EXACT_MASS  292.1535
MOL_WEIGHT  292.3336
REMARK      ATC code: J01XX05
            Chemical structure group: DG00635
            Product (DG00635): D00393<JP> D00855<US>
EFFICACY    Antibacterial, Antiseptic
COMMENT     Adamantane derivative
INTERACTION  
DBLINKS     CAS: 587-23-5
            PubChem: 7847921
            LigandBox: D00856
            NIKKAJI: J244.676F
ATOM        21
            1   N1y N    28.7273  -14.2995
            2   C1x C    29.6490  -14.9055
            3   C1x C    28.3103  -15.3210
            4   C1x C    27.6527  -14.9055
            5   N1y N    29.6490  -16.0564
            6   N1y N    28.2455  -17.3276
            7   N1y N    27.6577  -16.0564
            8   C1x C    29.9292  -17.8091
            9   C1x C    28.6457  -16.6618
            10  C1x C    26.8481  -17.6178
            11  C8x C    32.1300  -16.4500
            12  C8x C    32.1300  -17.8500
            13  C8x C    33.3424  -18.5500
            14  C8x C    34.5549  -17.8500
            15  C8x C    34.5549  -16.4500
            16  C8y C    33.3424  -15.7500
            17  C1c C    33.3424  -14.3502
            18  O1a O    32.1132  -13.6403
            19  C6a C    34.5380  -13.6598
            20  O6a O    35.7252  -14.3452
            21  O6a O    34.5382  -12.2503
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6   8 1
            11    7   9 1
            12    7  10 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   19  20 1
            23   19  21 2
///
ENTRY       D00857                      Drug
NAME        Benzalkonium chloride (JP18/NF/INN);
            Zephiran chloride (TN)
FORMULA     C9H13NR. Cl
REMARK      Same as: C08037
            Therapeutic category: 2616 2619 7324
            ATC code: D08AJ01 D09AA11 R02AA16
            Product: D00857<JP>
            Product (mixture): D04425<JP>
EFFICACY    Disinfectant, Pharmaceutic aid (preservative)
COMMENT     Quaternary ammonium compound
            R: C8H17 or C18H37
DBLINKS     CAS: 8001-54-5
            PubChem: 7847922
            ChEBI: 3020
            NIKKAJI: J628I
ATOM        12
            1   C8y C    22.5769  -17.7693
            2   C1b C    21.3841  -18.4532
            3   C8x C    23.7694  -18.4532
            4   C8x C    22.5769  -16.3953
            5   N1d N    20.2090  -17.7693 #+
            6   C8x C    24.9505  -17.7693
            7   C8x C    23.7694  -15.7114
            8   C1a C    20.2090  -16.3953
            9   C1a C    20.2324  -19.4588
            10  R   R    19.0165  -18.4532
            11  C8x C    24.9505  -16.3953
            12  X   Cl   17.5899  -15.2963 #-
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  11 2
///
ENTRY       D00858                      Drug
NAME        Chlorhexidine gluconate (JP18/USP);
            Hibiclens (TN);
            Peridex (TN);
            Periogard (TN)
FORMULA     C22H30Cl2N10. (C6H12O7)2
EXACT_MASS  896.3198
MOL_WEIGHT  897.7572
REMARK      Same as: C08038
            Therapeutic category: 2619
            ATC code: A01AB03 B05CA02 D08AC02 D09AA12 R02AA05 S01AX09 S02AA09 S03AA04
            Chemical structure group: DG00001
            Product (DG00001): D00858<JP/US>
            Product (mixture): D10301<JP>
EFFICACY    Antibacterial, Disinfectant, Cell membrane function inhibitor
COMMENT     Biguanide
TARGET      Lipopolysaccharide
            Lipoteichoic acid
DBLINKS     CAS: 18472-51-0
            PubChem: 7847923
            ChEBI: 28312
            LigandBox: D00858
            NIKKAJI: J231.135F
ATOM        60
            1   C8y C    16.8209  -12.4495
            2   N1b N    18.0443  -13.1396
            3   C8x C    15.6133  -13.1396
            4   C8x C    16.8209  -11.0381
            5   C2c C    19.2438  -12.4338
            6   C8x C    14.4059  -12.4495
            7   C8x C    15.6133  -10.3323
            8   N1b N    20.4592  -13.1396
            9   N2a N    19.2438  -11.0381
            10  C8y C    14.4059  -11.0381
            11  C2c C    21.6746  -12.4338
            12  X   Cl   13.1825  -10.3323
            13  N1b N    22.8901  -13.1396
            14  N2a N    21.6746  -11.0381
            15  C1b C    24.1055  -12.4338
            16  C1b C    25.3287  -13.1396
            17  C1b C    26.5361  -12.4338
            18  C1b C    27.7516  -13.1396
            19  C1b C    28.9670  -12.4338
            20  C1b C    30.1744  -13.1317
            21  N1b N    31.3978  -12.4338
            22  C2c C    32.6053  -13.1317
            23  N1b N    33.8285  -12.4338
            24  N2a N    32.6053  -14.5354
            25  C2c C    35.0362  -13.1317
            26  N1b N    36.2594  -12.4338
            27  N2a N    35.0362  -14.5354
            28  C8y C    37.4669  -13.1317
            29  C8x C    37.4591  -14.5274
            30  C8x C    38.6666  -12.4261
            31  C8x C    38.6666  -15.2176
            32  C8x C    39.8820  -13.1160
            33  C8y C    39.8820  -14.5117
            34  X   Cl   41.0975  -15.2176
            35  C1c C    25.2700  -16.9400
            36  C1c C    26.4600  -17.6400
            37  C1c C    24.0800  -17.6400
            38  O1a O    25.2700  -15.5400
            39  C1c C    27.7200  -16.9400
            40  O1a O    26.4600  -19.0400
            41  C1b C    22.8900  -16.9400
            42  O1a O    24.0800  -19.0400
            43  C6a C    28.9100  -17.6400
            44  O1a O    27.7200  -15.5400
            45  O1a O    21.6300  -17.6400
            46  O6a O    30.1000  -16.9400
            47  O6a O    28.9100  -19.0400
            48  C1c C    25.2700  -16.9400
            49  C1c C    26.4600  -17.6400
            50  C1c C    27.7200  -16.9400
            51  C6a C    28.9100  -17.6400
            52  O6a O    30.1000  -16.9400
            53  O6a O    28.9100  -19.0400
            54  O1a O    27.7200  -15.5400
            55  O1a O    26.4600  -19.0400
            56  C1c C    24.0800  -17.6400
            57  C1b C    22.8900  -16.9400
            58  O1a O    21.6300  -17.6400
            59  O1a O    24.0800  -19.0400
            60  O1a O    25.2700  -15.5400
BOND        59
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
            36   35  36 1
            37   35  37 1
            38   35  38 1 #Up
            39   36  39 1
            40   36  40 1 #Up
            41   37  41 1
            42   37  42 1 #Down
            43   39  43 1
            44   39  44 1 #Up
            45   41  45 1
            46   43  46 1
            47   43  47 2
            48   48  49 1
            49   48  56 1
            50   48  60 1 #Up
            51   49  50 1
            52   49  55 1 #Up
            53   56  57 1
            54   56  59 1 #Down
            55   50  51 1
            56   50  54 1 #Up
            57   57  58 1
            58   51  52 1
            59   51  53 2
BRACKET     1    20.3000  -19.7400   20.3000  -14.8400
            1    31.2200  -14.8400   31.2200  -19.7400
            1  2
  ORIGINAL  1   35  36  39  43  46  47  44  40  37  41  45  42  38
  REPEAT    1   48  49  50  51  52  53  54  55  56  57  58  59  60
///
ENTRY       D00859                      Drug
NAME        Hexachlorophene (USP/INN);
            Phisohex (TN)
FORMULA     C13H6Cl6O2
EXACT_MASS  403.8499
MOL_WEIGHT  406.9035
REMARK      Same as: C08039
            ATC code: D08AE01
EFFICACY    Antiseptic, Disinfectant (topical), Detergent
COMMENT     Phenol derivative
DBLINKS     CAS: 70-30-4
            PubChem: 7847924
            ChEBI: 5693
            PDB-CCD: H3P
            LigandBox: D00859
            NIKKAJI: J1.935F
ATOM        21
            1   C8y C    15.6800  -16.3800
            2   C8y C    15.6800  -17.7800
            3   C8y C    16.8924  -18.4800
            4   C8x C    18.1049  -17.7800
            5   C8y C    18.1049  -16.3800
            6   C8y C    16.8924  -15.6800
            7   C1b C    13.8376  -15.6800
            8   C8y C    12.0121  -16.3704
            9   C8y C    10.8247  -15.6849
            10  C8y C     9.6123  -16.3850
            11  C8x C     9.6124  -17.7850
            12  C8y C    10.7997  -18.4704
            13  C8y C    12.0121  -17.7704
            14  O1a O    16.8924  -14.2802
            15  X   Cl   19.3360  -15.6690
            16  X   Cl   16.8924  -19.8798
            17  X   Cl   14.4676  -18.4800
            18  O1a O    10.8246  -14.2802
            19  X   Cl    8.3810  -15.6740
            20  X   Cl   10.7999  -19.8799
            21  X   Cl   13.2496  -18.4849
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    5  15 1
            17    3  16 1
            18    2  17 1
            19    9  18 1
            20   10  19 1
            21   12  20 1
            22   13  21 1
///
ENTRY       D00860                      Drug
NAME        Iodine-potassium iodide;
            Lugol's solution (TN)
FORMULA     KI3
EXACT_MASS  419.6771
MOL_WEIGHT  419.8117
REMARK      Same as: C08040
EFFICACY    Disinfectant (topical)
DBLINKS     CAS: 12298-68-9
            PubChem: 7847925
            ChEBI: 5948
ATOM        4
            1   X   I     0.0000   -0.2069
            2   Z   K    -0.0034    0.6207
            3   X   I    -0.8276   -0.2069
            4   X   I     0.8310   -0.2034
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       D00861                      Drug
NAME        Mercurochrome (JAN);
            Merbromin (INN);
            Mercurochrome (TN)
FORMULA     C20H8Br2HgO6. 2Na
EXACT_MASS  749.8189
MOL_WEIGHT  750.6515
REMARK      ATC code: D08AK04
EFFICACY    Disinfectant (topical)
COMMENT     Mercury compound
INTERACTION  
DBLINKS     CAS: 129-16-8
            PubChem: 7847926
            ChEBI: 6763
            NIKKAJI: J8.593F
ATOM        31
            1   C8y C    26.3142  -19.4539
            2   C8y C    25.1015  -18.7542
            3   C8y C    27.5270  -18.7602
            4   C8y C    26.3142  -20.8592
            5   C8y C    25.1073  -17.3491
            6   C8x C    23.9003  -19.4482
            7   C8y C    27.5386  -17.3608
            8   C8x C    28.7456  -19.4482
            9   C8y C    27.5270  -21.5589
            10  C8x C    25.1015  -21.5530
            11  C8y C    23.9003  -16.6437
            12  O2x O    26.3259  -16.6494
            13  C8y C    22.6817  -18.7542
            14  C8x C    28.7572  -16.6670
            15  C8y C    29.9525  -18.7776
            16  C8x C    27.5270  -22.9581
            17  C6a C    28.9322  -21.5530
            18  C8x C    25.0956  -22.9524
            19  C8y C    22.6817  -17.3491
            20  Z   Hg   23.9003  -15.2443
            21  X   Br   21.4748  -19.4482
            22  C8y C    29.9642  -17.3841
            23  X   Br   31.1595  -19.4889
            24  C8x C    26.3083  -23.6521
            25  O6a O    29.6260  -20.3403
            26  O6a O    29.6260  -22.7716 #-
            27  O1a O    21.4748  -16.6437 #-
            28  O1a O    25.3990  -14.0546
            29  O5x O    31.1828  -16.6902
            30  Z   Na   19.4516  -14.3989 #+
            31  Z   Na   31.9292  -22.7833 #+
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    8  15 2
            15    9  16 2
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   11  20 1
            20   13  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 1
            24   17  25 2
            25   17  26 1
            26   19  27 1
            27   20  28 1
            28   22  29 2
            29    7  12 1
            30   13  19 1
            31   15  22 1
            32   18  24 2
///
ENTRY       D00862                      Drug
NAME        Nitrofurazone (USP);
            Nitrofural (INN);
            Furacin (TN)
FORMULA     C6H6N4O4
EXACT_MASS  198.0389
MOL_WEIGHT  198.1362
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      Same as: C08042
            ATC code: B05CA03 D08AF01 D09AA03 P01CC02 S01AX04 S02AA02
EFFICACY    Antibacterial
COMMENT     Nitrofuran derivative
DBLINKS     CAS: 59-87-0
            PubChem: 7847927
            ChEBI: 44368
            PDB-CCD: NFZ
            LigandBox: D00862
            NIKKAJI: J1.921F
ATOM        14
            1   C8y C    30.8840  -17.5375
            2   C2b C    32.0825  -16.8455
            3   N2b N    33.2811  -17.5375
            4   N1b N    34.4797  -16.8455
            5   C5a C    35.6782  -17.5375
            6   N1a N    36.8769  -16.8455
            7   O5a O    35.6782  -18.9214
            8   O2x O    29.7511  -16.7423
            9   C8y C    28.6448  -17.5739
            10  C8x C    29.0940  -18.8831
            11  C8x C    30.4778  -18.9304
            12  N2b N    27.4464  -16.8820 #+
            13  O3a O    26.1094  -17.7124 #-
            14  O3a O    27.4459  -15.5309
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    1  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D00863                      Drug
NAME        Povidone-iodine (JP18/USP);
            Betadine (TN)
FORMULA     xI2. (C6H9NO)n
REMARK      Same as: C08043
            Therapeutic category: 2260 2612
            ATC code: D08AG02 D09AA09 D11AC06 G01AX11 R02AA15 S01AX18
            Product: D00863<JP/US>
            Product (mixture): D04812<JP>
EFFICACY    Disinfectant
INTERACTION  
DBLINKS     CAS: 25655-41-8
            PubChem: 7847928
            ChEBI: 8347
            NIKKAJI: J2.215.065K
ATOM        12
            1   X   I    33.9470  -16.9649
            2   X   I    35.2952  -16.9649
            3   C1x C    26.1800  -19.2500
            4   C1x C    27.5800  -19.2500
            5   C5x C    28.0126  -17.9185
            6   N1y N    26.8800  -17.0956
            7   C1x C    25.7474  -17.9185
            8   O5x O    29.3322  -17.4897
            9   C1b C    26.8800  -15.6800
            10  Z   *    23.1476  -14.9800
            11  C1a C    28.0924  -14.9800
            12  Z   *    31.3879  -15.6704
BOND        11
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 1
            11   11  12 1
BRACKET     1    24.8500  -19.7400   24.8500  -14.2800
            1    30.1000  -14.2800   30.1000  -19.7400
            1  n
  ORIGINAL  1    3   4   5   6   7   8   9  11
  REPEAT    1 
            2    33.1800  -17.9900   33.1800  -16.0300
            2    35.9800  -16.0300   35.9800  -17.9900
            2  x
  ORIGINAL  2    1   2
  REPEAT    2 
///
ENTRY       D00864                      Drug
NAME        Thimerosal (JAN/USP);
            Thiomersal (INN);
            Merthiolate (TN)
FORMULA     C9H9HgO2S. Na
EXACT_MASS  405.9927
MOL_WEIGHT  404.8113
REMARK      ATC code: D08AK06
EFFICACY    Disinfectant (topical), Pharmaceutic aid (preservative)
COMMENT     Mercury compound
INTERACTION  
DBLINKS     CAS: 54-64-8
            PubChem: 7847929
            ChEBI: 9546
            NIKKAJI: J1.370F
ATOM        14
            1   C8y C    23.7417  -18.5732
            2   C8y C    22.5344  -17.8733
            3   C8x C    23.7417  -19.9731
            4   S2a S    24.9491  -17.8850
            5   C8x C    21.3153  -18.5732
            6   C6a C    22.5344  -16.4734
            7   C8x C    22.5344  -20.6789
            8   Z   Hg   26.1622  -18.5791
            9   C8x C    21.3153  -19.9731
            10  O6a O    21.3211  -15.7678
            11  O6a O    23.7534  -15.7678 #-
            12  C1b C    27.3755  -17.8909
            13  C1a C    28.5886  -18.5849
            14  Z   Na   25.6430  -15.7503 #+
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    8  12 1
            12   12  13 1
            13    7   9 1
///
ENTRY       D00865                      Drug
NAME        Amikacin sulfate (JP18/USP);
            Amikin (TN)
FORMULA     C22H43N5O13. 2H2SO4
EXACT_MASS  781.2205
MOL_WEIGHT  781.7595
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 6123 6169
            ATC code: D06AX12 J01GB06 S01AA21
            Chemical structure group: DG00403
            Product (DG00403): D00865<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 39831-55-5
            PubChem: 7847930
            ChEBI: 2638
            LigandBox: D00865
            NIKKAJI: J268.900F
ATOM        50
            1   C1y C    11.5511  -20.1618
            2   C1y C    11.5511  -21.5619
            3   C1y C    12.7637  -22.2620
            4   C1y C    13.9763  -21.5619
            5   C1y C    13.9763  -20.1618
            6   O2x O    12.7637  -19.4617
            7   O2a O    15.2075  -19.4507
            8   C1y C    16.3816  -18.7617
            9   C1y C    17.5991  -19.4531
            10  C1x C    18.8066  -18.7445
            11  C1y C    18.7967  -17.3443
            12  C1y C    17.5792  -16.6529
            13  C1y C    16.3717  -17.3615
            14  O2a O    17.5692  -15.2613
            15  C1y C    18.7786  -14.5516
            16  C1b C    10.3386  -19.4617
            17  O1a O     9.1430  -20.1522
            18  O1a O    10.3386  -22.2620
            19  N1a N    12.7637  -23.6619
            20  O1a O    15.2075  -22.2730
            21  N1b N    17.5392  -20.8614
            22  C5a C    18.7842  -21.5619
            23  C1c C    19.9968  -20.8619
            24  C1b C    21.2093  -21.5619
            25  C1b C    22.4219  -20.8619
            26  N1a N    23.6345  -21.5619
            27  O2x O    19.9874  -15.2381
            28  C1y C    21.1950  -14.5296
            29  C1y C    21.1851  -13.1294
            30  C1y C    19.9763  -12.4429
            31  C1y C    18.7687  -13.1514
            32  C1b C    22.4391  -15.2356
            33  N1a N    22.4492  -16.6613
            34  O1a O    22.3983  -12.4174
            35  O1a O    19.9662  -11.0610
            36  O1a O    17.5502  -12.4594
            37  O5a O    18.7920  -22.9618
            38  O1a O    19.9968  -19.4619
            39  N1a N    19.9707  -16.6553
            40  O1a O    15.1617  -16.6744
            41  S4a S    29.6828  -18.0616
            42  O1d O    29.6828  -19.4617
            43  O1d O    29.6828  -16.6615
            44  O1d O    31.0830  -18.0616
            45  O1d O    28.2827  -18.0616
            46  S4a S    29.6828  -18.0616
            47  O1d O    29.6828  -19.4617
            48  O1d O    29.6828  -16.6615
            49  O1d O    31.0830  -18.0616
            50  O1d O    28.2827  -18.0616
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up
            43   41  42 2
            44   41  43 2
            45   41  44 1
            46   41  45 1
            47   46  47 2
            48   46  48 2
            49   46  49 1
            50   46  50 1
BRACKET     1    26.8800  -20.0200   26.8800  -15.8900
            1    32.5500  -15.8900   32.5500  -20.0200
            1  2
  ORIGINAL  1   41  42  43  44  45
  REPEAT    1   46  47  48  49  50
///
ENTRY       D00866                      Drug
NAME        Kanamycin sulfate (USP);
            Kanamycin monosulfate (JP18);
            Kantrex (TN)
FORMULA     C18H36N4O11. H2SO4
EXACT_MASS  582.2054
MOL_WEIGHT  582.5771
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
             DG01966  Antitubercular
REMARK      Same as: C08046
            Therapeutic category: 6123
            ATC code: A07AA08 J01GB04 S01AA24
            Chemical structure group: DG00085
            Product (DG00085): D00866<JP> D03262<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 25389-94-0
            PubChem: 7847931
            ChEBI: 6109
            LigandBox: D00866
            NIKKAJI: J203.663K
ATOM        38
            1   O2a O    30.3297  -15.0547
            2   C1y C    31.4689  -14.3495
            3   O2x O    32.7495  -15.0399
            4   C1y C    33.9585  -14.3345
            5   C1y C    33.9489  -12.9339
            6   C1y C    32.7300  -12.2384
            7   C1y C    31.5210  -12.9506
            8   C1b C    35.1773  -15.0231
            9   N1a N    35.1870  -16.4237
            10  O1a O    30.3001  -12.2587
            11  C1y C    30.3489  -16.4552
            12  C1y C    31.5722  -17.1430
            13  C1x C    31.5892  -18.5461
            14  C1y C    30.3866  -19.2553
            15  C1y C    29.0934  -18.5746
            16  C1y C    29.1429  -17.1777
            17  N1a N    32.7772  -16.4238
            18  N1a N    30.4040  -20.6561
            19  O1a O    27.9260  -16.4914
            20  O2a O    27.9663  -19.2884
            21  C1y C    26.7575  -19.9994
            22  C1y C    26.7664  -21.3994
            23  C1y C    25.5576  -22.1034
            24  C1y C    24.3398  -21.4147
            25  C1y C    24.3310  -20.0148
            26  O2x O    25.5399  -19.3036
            27  O1a O    27.9848  -22.0884
            28  O1a O    23.1303  -22.1191
            29  C1b C    23.1127  -19.3187
            30  N1a N    25.5664  -23.5041
            31  O1a O    21.9030  -20.0302
            32  O1a O    32.7204  -10.8376
            33  O1a O    35.1581  -12.2217
            34  O1d O    33.6899  -21.5139
            35  S4a S    35.0836  -21.5139
            36  O1d O    35.0765  -22.9076
            37  O1d O    36.4773  -21.5139
            38  O1d O    35.0765  -20.1202
BOND        39
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36   34  35 1
            37   35  36 2
            38   35  37 1
            39   35  38 2
///
ENTRY       D00867                      Drug
NAME        Netilmicin sulfate (JAN/USP);
            Netromycin (TN)
FORMULA     (C21H41N5O7)2. 5H2SO4
EXACT_MASS  1440.4381
MOL_WEIGHT  1441.5515
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB07 S01AA23
            Chemical structure group: DG00609
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 56391-57-2
            PubChem: 7847932
            ChEBI: 7529
            LigandBox: D00867
            NIKKAJI: J245.492K
ATOM        91
            1   S4a S    24.4727   -9.7043
            2   O1d O    23.0724   -9.6968
            3   O1d O    25.8729   -9.7043
            4   O1d O    24.4653   -8.3112
            5   O1d O    24.4653  -11.1044
            6   C1y C    10.9621  -10.1542
            7   C1y C    12.1675  -10.8621
            8   C1y C    10.9681   -8.7558
            9   O2a O     9.7453  -10.8329
            10  C1x C    13.3844  -10.1716
            11  N1b N    12.1558  -12.2720
            12  C1y C    12.1850   -8.0597
            13  O1a O     9.7628   -8.0480
            14  C1y C     8.5342  -11.5408
            15  C1y C    13.3785   -8.7735
            16  C1b C    13.3551  -12.9801
            17  O2a O    12.2143   -6.6612
            18  C1y C     8.5400  -12.9391
            19  O2x O     7.3172  -10.8387
            20  N1a N    14.7300   -8.4048
            21  C1a C    13.3435  -14.3725
            22  C1y C    13.4312   -5.9711
            23  C1y C     7.3289  -13.6410
            24  O1a O     9.7570  -13.6293
            25  C1x C     6.1003  -11.5525
            26  O2x O    14.6422   -6.6612
            27  C1y C    13.4312   -4.5669
            28  C1z C     6.1063  -12.9506
            29  N1b N     7.3466  -15.0395
            30  C2y C    15.8534   -5.9711
            31  C1x C    14.6422   -3.8648
            32  N1a N    12.2260   -3.8648
            33  C1a C     6.3460  -16.0281
            34  C2x C    15.8534   -4.5669
            35  C1b C    17.0762   -6.6612
            36  N1a N    17.0820   -8.0597
            37  C1a C     4.8896  -13.6642
            38  O1a O     4.8932  -12.2503
            39  S4a S    24.4727   -9.7043
            40  O1d O    23.0724   -9.6968
            41  O1d O    25.8729   -9.7043
            42  O1d O    24.4653   -8.3112
            43  O1d O    24.4653  -11.1044
            44  S4a S    24.4727   -9.7043
            45  O1d O    23.0724   -9.6968
            46  O1d O    25.8729   -9.7043
            47  O1d O    24.4653   -8.3112
            48  O1d O    24.4653  -11.1044
            49  S4a S    24.4727   -9.7043
            50  O1d O    23.0724   -9.6968
            51  O1d O    25.8729   -9.7043
            52  O1d O    24.4653   -8.3112
            53  O1d O    24.4653  -11.1044
            54  S4a S    24.4727   -9.7043
            55  O1d O    23.0724   -9.6968
            56  O1d O    25.8729   -9.7043
            57  O1d O    24.4653   -8.3112
            58  O1d O    24.4653  -11.1044
            59  C1y C    10.9621  -10.1542
            60  C1y C    12.1675  -10.8621
            61  C1x C    13.3844  -10.1716
            62  C1y C    13.3785   -8.7735
            63  N1a N    14.7300   -8.4048
            64  C1y C    12.1850   -8.0597
            65  C1y C    10.9681   -8.7558
            66  O1a O     9.7628   -8.0480
            67  O2a O    12.2143   -6.6612
            68  C1y C    13.4312   -5.9711
            69  O2x O    14.6422   -6.6612
            70  C2y C    15.8534   -5.9711
            71  C2x C    15.8534   -4.5669
            72  C1x C    14.6422   -3.8648
            73  C1y C    13.4312   -4.5669
            74  N1a N    12.2260   -3.8648
            75  C1b C    17.0762   -6.6612
            76  N1a N    17.0820   -8.0597
            77  N1b N    12.1558  -12.2720
            78  C1b C    13.3551  -12.9801
            79  C1a C    13.3435  -14.3725
            80  O2a O     9.7453  -10.8329
            81  C1y C     8.5342  -11.5408
            82  C1y C     8.5400  -12.9391
            83  C1y C     7.3289  -13.6410
            84  C1z C     6.1063  -12.9506
            85  C1x C     6.1003  -11.5525
            86  O2x O     7.3172  -10.8387
            87  C1a C     4.8896  -13.6642
            88  O1a O     4.8932  -12.2503
            89  N1b N     7.3466  -15.0395
            90  C1a C     6.3460  -16.0281
            91  O1a O     9.7570  -13.6293
BOND        90
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5    39  40 1
            6    39  41 1
            7    39  42 2
            8    39  43 2
            9    44  45 1
            10   44  46 1
            11   44  47 2
            12   44  48 2
            13   49  50 1
            14   49  51 1
            15   49  52 2
            16   49  53 2
            17   54  55 1
            18   54  56 1
            19   54  57 2
            20   54  58 2
            21    6   7 1
            22    6   8 1
            23    6   9 1 #Down
            24    7  10 1
            25    7  11 1 #Up
            26    8  12 1
            27    8  13 1 #Up
            28   14   9 1 #Down
            29   10  15 1
            30   11  16 1
            31   12  17 1 #Down
            32   14  18 1
            33   14  19 1
            34   15  20 1 #Up
            35   16  21 1
            36   22  17 1 #Down
            37   18  23 1
            38   18  24 1 #Down
            39   19  25 1
            40   22  26 1
            41   22  27 1
            42   23  28 1
            43   23  29 1 #Up
            44   26  30 1
            45   27  31 1
            46   27  32 1 #Down
            47   29  33 1
            48   30  34 2
            49   30  35 1
            50   35  36 1
            51   12  15 1
            52   25  28 1
            53   31  34 1
            54   28  37 1
            55   28  38 1 #Up
            56   59  60 1
            57   59  65 1
            58   59  80 1 #Down
            59   60  61 1
            60   60  77 1 #Up
            61   65  64 1
            62   65  66 1 #Up
            63   81  80 1 #Down
            64   61  62 1
            65   77  78 1
            66   64  67 1 #Down
            67   81  82 1
            68   81  86 1
            69   62  63 1 #Up
            70   78  79 1
            71   68  67 1 #Down
            72   82  83 1
            73   82  91 1 #Down
            74   86  85 1
            75   68  69 1
            76   68  73 1
            77   83  84 1
            78   83  89 1 #Up
            79   69  70 1
            80   73  72 1
            81   73  74 1 #Down
            82   89  90 1
            83   70  71 2
            84   70  75 1
            85   75  76 1
            86   64  62 1
            87   85  84 1
            88   72  71 1
            89   84  87 1
            90   84  88 1 #Up
BRACKET     1    21.7000  -12.1100   21.7000   -7.4200
            1    27.1600   -7.4200   27.1600  -12.1100
            1  5
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
            1   55  56  57  58
            2     2.5200  -17.0100    2.5200   -2.5900
            2    19.1800   -2.5900   19.1800  -17.0100
            2  2
  ORIGINAL  2    6   7  10  15  20  12   8  13  17  22  26  30  34  31  27  32
            2   35  36  11  16  21   9  14  18  23  28  25  19  37  38  29  33
            2   24
  REPEAT    2   59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74
            2   75  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90
            2   91
///
ENTRY       D00868                      Drug
NAME        Paromomycin sulfate (JAN/USP);
            Humatin (TN)
FORMULA     C23H45N5O14. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 6419
            ATC code: A07AA06
            Chemical structure group: DG00084
            Product (DG00084): D00868<JP/US>
EFFICACY    Antibiotic, Amebicide, Protein biosynthesis inhibitor
  DISEASE   Intestinal amebiasis [DS:H00360]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1263-89-4
            PubChem: 7847933
            ChEBI: 7935
            LigandBox: D00868
ATOM        47
            1   C1y C    15.3963  -21.6422
            2   C1y C    15.3963  -23.0324
            3   C1y C    16.5971  -23.7310
            4   C1y C    17.7980  -23.0324
            5   C1y C    17.7980  -21.6422
            6   O2x O    16.5971  -20.9505
            7   O2a O    19.0033  -20.9514
            8   C1y C    21.2124  -19.8245
            9   C1y C    21.6430  -18.5027
            10  O2x O    20.5140  -17.6796
            11  C1y C    19.3848  -18.5027
            12  C1y C    19.8223  -19.8245
            13  O2a O    23.1747  -18.0701
            14  O1a O    23.5419  -20.8494
            15  C1y C    24.7414  -20.1499
            16  C1y C    25.9503  -20.8328
            17  C1x C    27.1498  -20.1333
            18  C1y C    27.1403  -18.7438
            19  C1y C    25.9312  -18.0538
            20  C1y C    24.7318  -18.7604
            21  N1a N    25.9599  -22.2229
            22  N1a N    28.3334  -18.0369
            23  O2a O    25.9217  -16.6637
            24  C1y C    27.1218  -15.9636
            25  O2x O    28.3163  -16.6488
            26  C1y C    29.5865  -15.9489
            27  C1y C    29.5763  -14.5586
            28  C1y C    28.2972  -13.8683
            29  C1y C    27.1041  -14.5752
            30  C1b C    30.7260  -16.6322
            31  O1a O    30.7357  -18.0224
            32  N1a N    25.8923  -13.8885
            33  O1a O    28.2875  -12.4781
            34  O1a O    30.7070  -13.8516
            35  C1b C    18.0617  -18.0701
            36  O1a O    22.0243  -20.9515
            37  O1a O    17.0349  -19.0040
            38  C1b C    14.1917  -20.9498
            39  O1a O    14.1917  -23.7317
            40  N1a N    19.0033  -23.7302
            41  O1a O    16.5988  -25.1213
            42  N1a N    12.9863  -21.6410
            43  O1d O    32.8616  -22.2234
            44  S4a S    32.8546  -23.6067
            45  O1d O    34.2379  -23.6067
            46  O1d O    31.4714  -23.6067
            47  O1d O    32.8476  -24.9900
BOND        49
            1    19  23 1 #Down
            2    20  13 1 #Up
            3    10  11 1
            4    24  23 1 #Down
            5    11  12 1
            6    12   8 1
            7     5   6 1
            8     9  13 1 #Up
            9     6   1 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  24 1
            16   26  30 1 #Up
            17   15  14 1 #Down
            18   30  31 1
            19    5   7 1 #Down
            20   29  32 1 #Down
            21   28  33 1 #Up
            22    1   2 1
            23   27  34 1 #Down
            24    2   3 1
            25   11  35 1 #Up
            26   12   7 1 #Down
            27    3   4 1
            28    8  36 1 #Down
            29   15  16 1
            30   35  37 1
            31   16  17 1
            32    1  38 1 #Down
            33   17  18 1
            34    2  39 1 #Down
            35   18  19 1
            36    4  40 1 #Down
            37   19  20 1
            38    3  41 1 #Up
            39   20  15 1
            40   38  42 1
            41    4   5 1
            42   16  21 1 #Up
            43    8   9 1
            44   18  22 1 #Up
            45    9  10 1
            46   43  44 2
            47   44  45 1
            48   44  46 1
            49   44  47 2
BRACKET     1    30.1000  -25.9000   30.1000  -21.2800
            1    35.4900  -21.2800   35.4900  -25.9000
            1  x
  ORIGINAL  1   43  44  45  46  47
  REPEAT    1 
///
ENTRY       D00869                      Drug
NAME        Spectinomycin hydrochloride (USP);
            Spectinomycin hydrochloride hydrate (JP18);
            Trobicin (TN)
FORMULA     C14H24N2O7. 2HCl. 5H2O
EXACT_MASS  494.1645
MOL_WEIGHT  495.3478
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 6129
            ATC code: J01XX04
            Chemical structure group: DG00634
            Product (DG00634): D00869<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 22189-32-8
            PubChem: 7847934
            ChEBI: 9217
            LigandBox: D00869
ATOM        30
            1   C1y C     8.8211  -14.0729
            2   C1y C     8.8211  -12.6739
            3   C1y C     7.6065  -14.7787
            4   O2x O    10.0421  -14.7724
            5   O2x O    10.0358  -11.9616
            6   C1y C     7.6065  -11.9807
            7   C1y C     6.4109  -14.0729
            8   N1b N     7.6065  -16.1651
            9   C1z C    11.3394  -14.1491
            10  C1y C    11.3267  -12.6675
            11  C1y C     6.4109  -12.6739
            12  O1a O     7.6065  -10.7406
            13  O1a O     5.2091  -14.7597
            14  C1a C     6.4047  -16.8519
            15  C5x C    12.5732  -14.7787
            16  O1a O    11.3331  -15.7328
            17  O2x O    12.6177  -11.9363
            18  N1b N     5.2156  -11.9807
            19  C1x C    13.8069  -14.1364
            20  O5x O    12.5859  -16.0951
            21  C1y C    13.7877  -12.6357
            22  C1a C     4.0135  -12.6739
            23  C1a C    14.9770  -11.9363
            24  X   Cl   19.3200  -12.1800
            25  O0  O    19.8100  -15.1900
            26  X   Cl   19.3200  -12.1800
            27  O0  O    19.8100  -15.1900
            28  O0  O    19.8100  -15.1900
            29  O0  O    19.8100  -15.1900
            30  O0  O    19.8100  -15.1900
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1
BRACKET     1    17.5700  -13.1600   17.5700  -11.2700
            1    20.5100  -11.2700   20.5100  -13.1600
            1  2
  ORIGINAL  1   25
  REPEAT    1   27
            2    17.3600  -15.9600   17.3600  -14.3500
            2    20.8600  -14.3500   20.8600  -15.9600
            2  5
  ORIGINAL  2   26
  REPEAT    2   28  29  30  31
///
ENTRY       D00870                      Drug
NAME        Sulfamethizole (JP18/USP/INN);
            Thiosulfil (TN)
FORMULA     C9H10N4O2S2
EXACT_MASS  270.0245
MOL_WEIGHT  270.3313
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C08050
            ATC code: B05CA04 D06BA04 J01EB02 S01AB01
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 144-82-1
            PubChem: 7847935
            ChEBI: 9331
            LigandBox: D00870
            NIKKAJI: J4.419I
ATOM        17
            1   C8y C    24.4406  -16.8002
            2   S4a S    25.6548  -16.0880
            3   C8x C    24.4463  -18.2013
            4   C8x C    23.2262  -16.0996
            5   N1b N    26.8632  -16.7885
            6   O3c O    24.6507  -15.0955
            7   O3c O    26.6414  -15.0955
            8   C8x C    23.2321  -18.9019
            9   C8x C    22.0820  -16.8061
            10  C8y C    28.0717  -16.0822
            11  C8y C    22.0177  -18.2072
            12  S2x S    29.2801  -16.7828
            13  N5x N    28.3693  -14.7219
            14  N1a N    20.7918  -18.8959
            15  C8y C    30.3193  -15.8486
            16  N5x N    29.7471  -14.5759
            17  C1a C    31.7204  -15.8428
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2
///
ENTRY       D00871                      Drug
NAME        Sulfacetamide sodium (USP);
            Bleph (TN);
            Cetamide (TN);
            Klaron (TN)
FORMULA     C8H9N2O3S. Na. H2O
EXACT_MASS  254.0337
MOL_WEIGHT  254.2387
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: D10AF06 S01AB04
            Chemical structure group: DG01124
            Product (DG01124): D00871<US>
            Product (mixture): D11699<US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
  DISEASE   Acne vulgaris [DS:H01445]
            Trachoma [DS:H00349]
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 6209-17-2
            PubChem: 7847936
            ChEBI: 63858
            LigandBox: D00871
            NIKKAJI: J2.207.566G
ATOM        16
            1   C8y C    17.9146  -17.3775
            2   S4a S    19.1159  -16.6778
            3   C8x C    17.9146  -18.7828
            4   C8x C    16.7076  -16.6778
            5   N1b N    20.3287  -17.3775 #-
            6   O3c O    20.1071  -15.6808
            7   O3c O    18.1304  -15.6865
            8   C8x C    16.7076  -19.4767
            9   C8x C    15.4889  -17.3775
            10  C5a C    21.5416  -16.6778
            11  C8y C    15.4889  -18.7828
            12  C1a C    22.7485  -17.3775
            13  O5a O    21.5300  -15.2726
            14  N1a N    14.2701  -19.4708
            15  Z   Na   24.4628  -15.5991 #+
            16  O0  O    28.1169  -16.9868
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14    9  11 2
///
ENTRY       D00872                      Drug
NAME        Cinoxacin (JP18/USP/INN);
            Cinobac (TN)
  ABBR      CIN
FORMULA     C12H10N2O5
EXACT_MASS  262.059
MOL_WEIGHT  262.2182
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      Same as: C08052
            ATC code: J01MB06
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 28657-80-9
            PubChem: 7847937
            ChEBI: 3716
            LigandBox: D00872
            NIKKAJI: J3.169K
ATOM        19
            1   C8y C    10.8500  -14.7700
            2   C8y C    10.8500  -16.1700
            3   C8x C    12.0624  -16.8700
            4   C8y C    13.2749  -16.1700
            5   C8y C    13.2749  -14.7700
            6   C8x C    12.0624  -14.0700
            7   N4y N    14.4873  -16.8700
            8   N5x N    15.6997  -16.1700
            9   C8y C    15.6997  -14.7700
            10  C8y C    14.4873  -14.0700
            11  O6a O    18.1246  -14.7700
            12  C6a C    16.9122  -14.0700
            13  O2x O     9.5185  -14.3374
            14  C1x C     8.6956  -15.4700
            15  O2x O     9.5185  -16.6026
            16  O5x O    14.4873  -12.6700
            17  O6a O    16.9122  -12.6703
            18  C1b C    14.4873  -18.2700
            19  C1a C    15.7018  -18.9712
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17    2  15 1
            18   10  16 2
            19   12  17 2
            20    7  18 1
            21   18  19 1
///
ENTRY       D00873                      Drug
NAME        Lomefloxacin hydrochloride (JAN/USAN);
            Maxaquin (TN)
FORMULA     C17H19F2N3O3. HCl
EXACT_MASS  387.1161
MOL_WEIGHT  387.8088
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C08053
            Therapeutic category: 1319 1329 6241
            ATC code: J01MA07 S01AE04
            Chemical structure group: DG00621
            Product (DG00621): D00873<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 98079-52-8
            PubChem: 7847938
            ChEBI: 6518
            LigandBox: D00873
            NIKKAJI: J252.864I
ATOM        26
            1   C8y C    21.5092  -15.7765
            2   C8y C    21.5092  -14.3792
            3   N4y N    22.7668  -16.4751
            4   C8y C    20.2983  -16.4751
            5   C8y C    22.7668  -13.6806
            6   C8x C    20.2983  -13.6806
            7   C8x C    23.9777  -15.7765
            8   C1b C    22.7668  -17.8724
            9   C8y C    19.0872  -15.8230
            10  X   F    20.2983  -17.8724
            11  C8y C    23.9777  -14.3792
            12  O5x O    22.7668  -12.2833
            13  C8y C    19.0872  -14.4257
            14  N1y N    17.8763  -16.5216
            15  C6a C    25.1888  -13.6806
            16  X   F    17.8763  -13.7738
            17  C1x C    17.8763  -17.9189
            18  C1x C    16.6653  -15.8696
            19  O6a O    25.1888  -12.2833
            20  O6a O    26.3997  -14.3792
            21  C1y C    16.6653  -18.6642
            22  C1x C    15.4543  -16.5682
            23  N1x N    15.4543  -17.9655
            24  C1a C    16.6653  -20.0615
            25  C1a C    21.5568  -18.5713
            26  X   Cl   28.7751  -15.9627
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1
///
ENTRY       D00874                      Drug
NAME        Moxifloxacin hydrochloride (JAN/USP);
            Avelox (TN);
            Vigamox (TN)
FORMULA     C21H24FN3O4. HCl
EXACT_MASS  437.1518
MOL_WEIGHT  437.8923
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C08054
            Therapeutic category: 1319 6241
            ATC code: J01MA14 S01AE07
            Chemical structure group: DG00626
            Product (DG00626): D00874<JP/US> D11618<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Plague [DS:H00297]
            Bacterial conjunctivitis [DS:H01366]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 186826-86-8
            PubChem: 7847939
            ChEBI: 7008
            LigandBox: D00874
            NIKKAJI: J785.620B
ATOM        30
            1   X   Cl   24.1157  -18.4050
            2   C8y C    18.9037  -16.3042
            3   N4y N    20.1198  -16.9999
            4   C8y C    17.6936  -17.0058
            5   C8y C    18.8979  -14.9068
            6   C1y C    20.1081  -18.4031
            7   C8x C    21.3241  -16.2925
            8   C8y C    16.4834  -16.3042
            9   O2a O    17.6819  -18.4031
            10  C8y C    20.1081  -14.1995
            11  C8x C    17.6936  -14.2053
            12  C1x C    20.7980  -19.6191
            13  C1x C    19.3949  -19.6016
            14  C8y C    21.3184  -14.8951
            15  N1y N    15.2966  -17.1988
            16  C8y C    16.4834  -14.9068
            17  C1a C    16.4658  -19.1047
            18  O5x O    20.0905  -12.8080
            19  C6a C    22.5227  -14.1995
            20  C1x C    14.4604  -16.0703
            21  C1x C    14.4838  -18.3388
            22  X   F    15.2672  -14.2112
            23  O6a O    23.7271  -14.9068
            24  O6a O    22.5169  -12.8023
            25  C1y C    13.1332  -16.5206
            26  C1y C    13.1449  -17.9119
            27  C1x C    11.9230  -15.8307
            28  N1x N    11.9464  -18.6135
            29  C1x C    10.7245  -16.5380
            30  C1x C    10.7362  -17.9295
BOND        33
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 2
            10    6  12 1
            11    6  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 2
            15    9  17 1
            16   10  18 2
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   16  22 1
            21   19  23 1
            22   19  24 2
            23   20  25 1
            24   21  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   10  14 1
            30   11  16 1
            31   12  13 1
            32   25  26 1
            33   29  30 1
///
ENTRY       D00875                      Drug
NAME        Aminosalicylate sodium (USP);
            Parasal sodium (TN)
FORMULA     C7H6NO3. 2H2O. Na
EXACT_MASS  211.0457
MOL_WEIGHT  211.1478
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      ATC code: J04AA01 J04AA02
            Chemical structure group: DG00638
            Product (DG00638): D00162<US>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Aminosalicylic acid derivative
INTERACTION  
DBLINKS     CAS: 6018-19-5
            PubChem: 7847940
            LigandBox: D00875
            NIKKAJI: J1.646.983A
ATOM        14
            1   C8y C    17.5802  -16.8638
            2   C8y C    18.8071  -17.5584
            3   C8x C    16.3756  -17.5584
            4   C6a C    17.5802  -15.4617
            5   C8x C    18.8071  -18.9607
            6   O1a O    20.0105  -16.8578
            7   C8x C    16.3756  -18.9607
            8   O6a O    16.3710  -14.7716
            9   O6a O    18.7896  -14.7599 #-
            10  C8y C    17.5802  -19.6742
            11  N1a N    17.5802  -21.0648
            12  Z   Na   20.8130  -13.7399 #+
            13  O0  O    24.5959  -18.2583
            14  O0  O    24.5959  -18.2583
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    7  10 2
BRACKET     1    22.9600  -19.3200   22.9600  -17.2900
            1    25.4100  -17.2900   25.4100  -19.3200
            1  2
  ORIGINAL  1   13
  REPEAT    1   14
///
ENTRY       D00877                      Drug
NAME        Cycloserine (JP18/USP/INN);
            Seromycin (TN)
  ABBR      DCS
FORMULA     C3H6N2O2
EXACT_MASS  102.0429
MOL_WEIGHT  102.0919
SOURCE      Streptomyces lavendulae [TAX:1914], Streptomyces roseochromogenes [TAX:67357]
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Same as: C08057
            Therapeutic category: 6162
            ATC code: J04AB01
            Product: D00877<JP/US>
EFFICACY    Antibacterial (tuberculostatic), Cell wall biosynthesis inhibitor
  DISEASE   Tuberculosis [DS:H00342]
COMMENT     Natural product
TARGET      D-alanine-D-alanine ligase [KO:K01921]
            alanine racemase [KO:K01775]
INTERACTION  
DBLINKS     CAS: 68-41-7
            PubChem: 7847941
            ChEBI: 40009
            PDB-CCD: 4AX
            LigandBox: D00877
            NIKKAJI: J8.592H
ATOM        7
            1   C1x C     7.7000  -17.0800
            2   O2x O     9.1000  -17.0800
            3   N1x N     9.5326  -15.7485
            4   C5x C     8.4000  -14.9256
            5   C1y C     7.2674  -15.7485
            6   O5x O     8.4000  -13.5100
            7   N1a N     5.9478  -15.3197
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     5   7 1 #Up
///
ENTRY       D00878                      Drug
NAME        Ethambutol hydrochloride (JP18/USP);
            Myambutol (TN)
FORMULA     C10H24N2O2. 2HCl
EXACT_MASS  276.1371
MOL_WEIGHT  277.2316
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Therapeutic category: 6225
            ATC code: J04AK02
            Chemical structure group: DG00643
            Product (DG00643): D00878<JP/US>
EFFICACY    Antibacterial (tuberculostatic), Arabinosyltransferase inhibitor
  DISEASE   Pulmonary tuberculosis [DS:H00342]
TARGET      arabinosyltransferase [KO:K11385 K11386 K11387]
INTERACTION  
DBLINKS     CAS: 1070-11-7
            PubChem: 7847942
            ChEBI: 4878
            LigandBox: D00878
            NIKKAJI: J349.674K
ATOM        16
            1   C1c C    25.9405  -15.1673
            2   N1b N    27.1523  -15.8663
            3   C1b C    24.7230  -15.8663
            4   C1b C    25.9405  -13.7691
            5   C1b C    28.3698  -15.1673
            6   C1a C    23.5113  -15.1673
            7   O1a O    27.1523  -13.0643
            8   C1b C    29.5757  -15.8663
            9   N1b N    30.7875  -15.1673
            10  C1c C    32.0049  -15.8663
            11  C1b C    33.2167  -15.1673
            12  C1b C    32.0049  -17.2645
            13  C1a C    34.4283  -15.8663
            14  O1a O    33.2167  -17.9694
            15  X   Cl   38.8500  -16.0300
            16  X   Cl   38.8500  -16.0300
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   12  14 1
BRACKET     1    37.3100  -16.8000   37.3100  -15.1900
            1    39.7600  -15.1900   39.7600  -16.8000
            1  2
  ORIGINAL  1   15
  REPEAT    1   16
///
ENTRY       D00879                      Drug
NAME        Rifapentine (USAN/INN);
            Priftin (TN)
  ABBR      RFP
FORMULA     C47H64N4O12
EXACT_MASS  876.4521
MOL_WEIGHT  877.0307
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
            Metabolizing enzyme inducer
             DG01640  CYP2C8 inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C08059
            ATC code: J04AB05
            Product: D00879<US>
EFFICACY    Antibacterial, RNA polymerase inhibitor
  DISEASE   Active pulmonary tuberculosis [DS:H00342]
COMMENT     Rifamycin derivative
TARGET      DNA-directed RNA polymerase subunit beta [KO:K03043 K03046]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558], CYP2C9 [HSA:1559]
DBLINKS     CAS: 61379-65-5
            PubChem: 7847943
            ChEBI: 45304
            PDB-CCD: RPT
            LigandBox: D00879
            NIKKAJI: J18.479I
ATOM        63
            1   C1c C    20.3018  -19.3312
            2   C1c C    20.3018  -20.7483
            3   O1a O    22.6637  -20.6809
            4   C1c C    22.6637  -19.3312
            5   C1c C    21.4490  -18.6564
            6   C2b C    24.9581  -19.3312
            7   C1c C    23.8109  -18.6564
            8   C5a C    26.1727  -21.4232
            9   C2c C    27.3200  -20.7483
            10  C2b C    27.3200  -19.3312
            11  C2b C    26.1727  -18.6564
            12  C1a C    23.8109  -17.3067
            13  C1a C    21.4490  -17.3067
            14  O1a O    19.1546  -18.6564
            15  C1a C    28.4672  -21.4232
            16  O5a O    25.0255  -20.7483
            17  N1b N    26.1727  -23.0428
            18  C1c C    19.1546  -21.4232
            19  O7a O    18.0074  -20.7483
            20  C1c C    19.1546  -23.0428
            21  C8y C    25.0255  -23.7176
            22  C8y C    25.0255  -25.0673
            23  C8y C    23.8109  -23.0428
            24  C8y C    22.6637  -23.7176
            25  C8y C    22.6637  -25.0673
            26  C8y C    23.8109  -25.7421
            27  C8y C    21.5164  -23.0428
            28  C8y C    20.3018  -23.7176
            29  C8y C    20.3018  -25.0673
            30  C8y C    21.5164  -25.7421
            31  O1a O    23.8109  -21.6931
            32  O1a O    21.5164  -21.6931
            33  C1a C    19.1546  -19.6687
            34  C7a C    16.7926  -20.0735
            35  C1a C    15.6454  -20.7483
            36  O6a O    16.7926  -18.7238
            37  C1c C    18.0074  -23.7176
            38  O2a O    16.8601  -23.0428
            39  C2b C    18.0074  -25.0673
            40  C1a C    18.0074  -22.0980
            41  C1a C    15.7129  -23.7176
            42  C2b C    16.8601  -25.7421
            43  O2a O    16.8601  -27.0918
            44  O2x O    19.1546  -25.7421
            45  C1z C    19.1546  -27.0918
            46  C5x C    21.5164  -27.0918
            47  C1a C    19.1546  -28.4414
            48  C1a C    20.3018  -22.3679
            49  O1a O    23.8109  -27.0918
            50  O5x O    22.5962  -27.7666
            51  C2b C    26.2037  -25.7610
            52  N2b N    27.3990  -25.0842
            53  N1y N    28.5704  -25.7736
            54  C1x C    28.5586  -27.1608
            55  C1x C    29.7620  -27.8692
            56  N1y N    30.9773  -27.1814
            57  C1x C    30.9890  -25.7942
            58  C1x C    29.7857  -25.0857
            59  C1y C    32.1862  -27.8932
            60  C1x C    32.1862  -29.2932
            61  C1x C    33.5177  -29.7258
            62  C1x C    34.3406  -28.5932
            63  C1x C    33.5177  -27.4605
BOND        68
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   22  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   53  58 1
            63   56  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67   62  63 1
            68   59  63 1
///
ENTRY       D00880                      Drug
NAME        Butoconazole nitrate (USP);
            Femstat (TN);
            Gynazole-1 (TN)
FORMULA     C19H17Cl3N2S. HNO3
EXACT_MASS  473.0134
MOL_WEIGHT  474.7885
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08066
            ATC code: G01AF15
            Chemical structure group: DG00444
            Product (DG00444): D00880<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Vulvovaginal candidiasis [DS:H00363]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 64872-77-1
            PubChem: 7847944
            ChEBI: 3241
            LigandBox: D00880
            NIKKAJI: J395.789F
ATOM        29
            1   C1c C    25.9963  -13.7340
            2   S2a S    25.9963  -15.1315
            3   C1b C    27.2015  -13.0353
            4   C1b C    24.7851  -13.0353
            5   C8y C    25.9846  -16.5346
            6   N4y N    28.4126  -13.7340
            7   C1b C    23.5741  -13.7340
            8   C8y C    24.7677  -17.2275
            9   C8y C    27.1956  -17.2451
            10  C8x C    29.5130  -12.8665
            11  C8x C    28.9017  -15.0383
            12  C8y C    22.3688  -13.0353
            13  C8x C    24.7618  -18.6309
            14  X   Cl   23.5508  -16.5230
            15  C8x C    27.2599  -18.6425
            16  X   Cl   28.4009  -16.5230
            17  C8x C    30.6716  -13.6408
            18  N5x N    30.2932  -15.0500
            19  C8x C    21.1577  -13.7340
            20  C8x C    22.3688  -11.6263
            21  C8x C    25.9730  -19.3412
            22  C8x C    19.9409  -13.0353
            23  C8x C    21.1577  -10.9275
            24  C8y C    19.9409  -11.6263
            25  X   Cl   18.7239  -10.9333
            26  N2b N    20.5894  -17.4779 #+
            27  O1b O    19.3724  -18.1709
            28  O3a O    20.5835  -16.0747
            29  O3a O    21.8004  -18.1766 #-
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2
            28   26  27 1
            29   26  28 2
            30   26  29 1
///
ENTRY       D00881                      Drug
NAME        Econazole nitrate (JAN/USP);
            Ecoza (TN);
            Spectazole (TN)
FORMULA     C18H15Cl3N2O. HNO3
EXACT_MASS  443.0206
MOL_WEIGHT  444.6963
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08069
            ATC code: D01AC03 G01AF05
            Chemical structure group: DG00363
            Product (DG00363): D00881<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Tinea pedis [DS:H01316]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 24169-02-6
            PubChem: 7847945
            ChEBI: 4755
            LigandBox: D00881
            NIKKAJI: J244.551D
ATOM        28
            1   C8y C    31.4185  -15.4000
            2   C1c C    31.4185  -13.9998
            3   C8y C    30.2051  -16.1001
            4   C8x C    32.6377  -16.1001
            5   C1b C    32.6320  -13.2940
            6   O2a O    30.2109  -13.2940
            7   C8x C    30.2051  -17.5003
            8   X   Cl   28.9799  -15.4000
            9   C8x C    32.6377  -17.5003
            10  N4y N    33.8395  -14.0057
            11  C1b C    28.9975  -13.9998
            12  C8y C    31.4185  -18.2061
            13  C8x C    34.9615  -13.1665
            14  C8x C    34.2804  -15.3203
            15  C8y C    27.7898  -13.2940
            16  X   Cl   31.4068  -19.6006
            17  C8x C    36.0888  -13.9773
            18  N5x N    35.6767  -15.3073
            19  C8x C    26.5822  -13.9998
            20  C8x C    27.7898  -11.8938
            21  C8x C    25.3628  -13.2940
            22  C8x C    26.5822  -11.1937
            23  C8y C    25.3628  -11.8938
            24  X   Cl   24.1435  -11.1937
            25  N2b N    25.4971  -18.0254 #+
            26  O1b O    24.2894  -18.7138
            27  O3a O    25.4912  -16.6252
            28  O3a O    26.7047  -18.7255 #-
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   25  26 1
            28   25  27 2
            29   25  28 1
///
ENTRY       D00882                      Drug
NAME        Miconazole nitrate (JP18/USP);
            Micatin (TN);
            Monistat (TN)
FORMULA     C18H14Cl4N2O. HNO3
EXACT_MASS  476.9817
MOL_WEIGHT  479.1414
CLASS       Antifungal
             DG01883  Imidazole antifungal
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C08070
            Therapeutic category: 2529 2655
            ATC code: A01AB09 A07AC01 D01AC02 G01AF04 J02AB01 S02AA13
            Chemical structure group: DG00004
            Product (DG00004): D00416<JP/US> D00882<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Vulvovaginal candidiasis [DS:H00363]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559], CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 22832-87-7
            PubChem: 7847946
            ChEBI: 6924
            LigandBox: D00882
            NIKKAJI: J290.015G
ATOM        29
            1   N2b N    27.6357  -20.3006 #+
            2   O1b O    26.4299  -20.9879
            3   O3a O    27.6298  -18.9026
            4   O3a O    28.8414  -20.9996 #-
            5   C8y C    26.1100  -13.3000
            6   C8x C    26.1100  -14.7000
            7   C8y C    27.3000  -15.4000
            8   C8y C    28.5600  -14.7000
            9   C8x C    28.5600  -13.3000
            10  C8x C    27.3000  -12.6000
            11  C1b C    29.7500  -15.4000
            12  O2a O    31.0100  -14.7000
            13  C1c C    32.2000  -15.4000
            14  C1b C    33.3900  -14.7000
            15  N4y N    34.6500  -15.4000
            16  X   Cl   27.3000  -16.8000
            17  X   Cl   24.9200  -12.6000
            18  C8y C    32.2000  -16.8000
            19  C8y C    31.0100  -17.5000
            20  C8x C    31.0100  -18.9000
            21  C8y C    32.2000  -19.6000
            22  C8x C    33.3900  -18.9000
            23  C8x C    33.3900  -17.5000
            24  X   Cl   29.8200  -16.8000
            25  X   Cl   32.2000  -21.0000
            26  C8x C    34.6500  -16.8000
            27  N5x N    35.9800  -17.2200
            28  C8x C    36.7500  -16.1000
            29  C8x C    35.9800  -14.9800
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7  16 1
            16    5  17 1
            17   13  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   19  24 1
            25   21  25 1
            26   15  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   15  29 1
///
ENTRY       D00883                      Drug
NAME        Naftifine hydrochloride (USP);
            Naftin (TN)
FORMULA     C21H21N. HCl
EXACT_MASS  323.1441
MOL_WEIGHT  323.8591
REMARK      Same as: C08072
            ATC code: D01AE22
            Chemical structure group: DG00377
            Product (DG00377): D00883<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Allylamine derivative
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 65473-14-5
            PubChem: 7847947
            ChEBI: 7452
            LigandBox: D00883
            NIKKAJI: J244.941B
ATOM        23
            1   C8x C    23.6600  -25.4100
            2   C8x C    23.6600  -26.8100
            3   C8x C    24.8724  -27.5100
            4   C8y C    26.0849  -26.8100
            5   C8y C    26.0849  -25.4100
            6   C8x C    24.8724  -24.7100
            7   C8x C    27.2973  -27.5100
            8   C8x C    28.5097  -26.8100
            9   C8x C    28.5097  -25.4100
            10  C8y C    27.2973  -24.7100
            11  C1b C    27.2973  -23.3100
            12  N1c N    28.5118  -22.6088
            13  C1b C    29.7083  -23.2998
            14  C1a C    28.5118  -21.2102
            15  C2b C    30.8951  -22.6146
            16  C2b C    32.0866  -23.3028
            17  C8y C    33.2760  -22.6161
            18  C8x C    34.4662  -23.3035
            19  C8x C    35.6787  -22.6037
            20  C8x C    35.6789  -21.2037
            21  C8x C    34.4887  -20.5163
            22  C8x C    33.2762  -21.2161
            23  X   Cl   34.5800  -26.5300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       D00884                      Drug
NAME        Natamycin (USP/INN);
            Pimaricin (JP18);
            Natacyn (TN)
FORMULA     C33H47NO13
EXACT_MASS  665.3047
MOL_WEIGHT  665.7252
SEQUENCE    0 Mak  1 Mad  2 Mad  3 Mad  4 Mad  5 Mak  6 Mak  7 Mtk  8 Man
            9 Mak  10 Mad  11 Mad  12 Man
  TYPE      PK
SOURCE      Streptomyces natalensis [TAX:68242]
REMARK      Same as: C08073
            Therapeutic category: 1317
            ATC code: A01AB10 A07AA03 D01AA02 G01AA02 S01AA10
            Product: D00884<JP/US>
EFFICACY    Antibacterial, Antifungal
COMMENT     Polyene
TARGET      Ergosterol
DBLINKS     CAS: 7681-93-8
            PubChem: 7847948
            ChEBI: 7488
            LigandBox: D00884
            NIKKAJI: J3.429K
ATOM        47
            1   C1y C    13.7782  -18.2793
            2   O2x O    12.5596  -17.5821
            3   C1y C    11.3432  -18.2826
            4   C1y C    11.3451  -19.6873
            5   C1y C    12.5634  -20.3916
            6   C1y C    13.7800  -19.6841
            7   C1y C    12.5738  -11.9903
            8   C1y C    12.5738  -13.3918
            9   C1y C    13.7913  -14.0890
            10  O2x O    14.9948  -13.3918
            11  C1z C    14.9948  -11.9903
            12  C1x C    13.7913  -11.2859
            13  C1b C    16.2008  -11.2859
            14  C1c C    17.4122  -11.9832
            15  C1b C    18.6233  -11.2790
            16  C1y C    19.8348  -11.9763
            17  C1y C    21.0462  -11.2719
            18  C2b C    22.2574  -11.9692
            19  C2b C    23.4617  -11.2648
            20  O6a O    25.8845  -11.2579
            21  C1b C    13.7932  -15.4905
            22  C1c C    15.0018  -16.1932
            23  C2b C    16.2078  -15.4834
            24  C2b C    17.4191  -16.1876
            25  C2b C    18.6304  -15.4834
            26  C2b C    19.8419  -16.1876
            27  C2b C    21.0531  -15.4834
            28  C2b C    22.2645  -16.1876
            29  C2b C    23.4688  -15.4834
            30  C2b C    24.6801  -16.1876
            31  C1b C    25.8913  -15.4834
            32  C1c C    25.8845  -14.0819
            33  O7a O    24.6663  -13.3908
            34  C7a C    24.6590  -11.9832
            35  O2x O    19.8277  -10.5748
            36  O1a O    17.4051  -13.3847
            37  O1a O    14.9824  -10.5888
            38  O2a O    14.9894  -17.5892
            39  C1a C    27.0957  -13.3776
            40  O1a O    11.3554  -11.2859
            41  C6a C    11.3554  -14.0819
            42  O1a O    10.1230  -20.3780
            43  N1a N    12.5652  -21.7930
            44  O1a O    14.9886  -20.3867
            45  C1a C    10.1276  -17.5870
            46  O6a O    10.1448  -13.3778
            47  O6a O    11.3475  -15.4834
BOND        50
            1    12   7 1
            2    24  25 1
            3     6   1 1
            4    25  26 2
            5    11  13 1
            6    26  27 1
            7    27  28 2
            8    13  14 1
            9    28  29 1
            10    1   2 1
            11   29  30 2
            12   14  15 1
            13   30  31 1
            14    2   3 1
            15   31  32 1
            16   15  16 1
            17   32  33 1
            18    3   4 1
            19   33  34 1
            20   16  17 1
            21   16  35 1
            22   17  35 1
            23    4   5 1
            24   14  36 1 #Down
            25   17  18 1
            26   11  37 1 #Down
            27    5   6 1
            28   18  19 2
            29   22  38 1 #Down
            30   19  34 1
            31   32  39 1 #Down
            32    7   8 1
            33    7  40 1 #Up
            34   34  20 2
            35    8  41 1 #Down
            36    1  38 1 #Down
            37    8   9 1
            38    4  42 1 #Down
            39    9  21 1
            40    5  43 1 #Up
            41    9  10 1
            42    6  44 1 #Up
            43   21  22 1
            44    3  45 1 #Up
            45   10  11 1
            46   41  46 2
            47   22  23 1
            48   41  47 1
            49   11  12 1
            50   23  24 2
///
ENTRY       D00885                      Drug
NAME        Oxiconazole nitrate (JAN/USAN);
            Oxistat (TN)
FORMULA     C18H13Cl4N3O. HNO3
EXACT_MASS  489.9769
MOL_WEIGHT  492.1402
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08075
            Therapeutic category: 2529 2655
            ATC code: D01AC11 G01AF17
            Chemical structure group: DG00367
            Product (DG00367): D00885<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Tinea pedis [DS:H01316]
            Tinea (pityriasis) versicolor [DS:H01334]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 64211-46-7
            PubChem: 7847949
            ChEBI: 7826
            LigandBox: D00885
            NIKKAJI: J245.483A
ATOM        30
            1   C2c C    26.6269  -17.0747
            2   C8y C    27.8543  -16.4026
            3   C1b C    25.4347  -16.3617
            4   N2b N    26.6094  -18.4774
            5   C8y C    29.0524  -17.1215
            6   C8x C    27.8777  -14.9999
            7   N4y N    25.3939  -14.9882
            8   O2a O    25.3996  -19.1728
            9   C8x C    30.3439  -16.4493
            10  X   Cl   29.0464  -18.5299
            11  C8x C    29.1049  -14.3279
            12  C8x C    26.5977  -14.1642
            13  C8x C    24.2602  -14.1642
            14  C1b C    24.1899  -18.4715
            15  C8y C    30.3030  -15.0467
            16  C8x C    26.1594  -12.8259
            17  N5x N    24.6925  -12.8259
            18  C8y C    22.9860  -19.1728
            19  X   Cl   31.5302  -14.3747
            20  C8y C    21.7703  -18.4715
            21  C8x C    22.9860  -20.5812
            22  C8x C    20.5547  -19.1728
            23  X   Cl   21.7645  -17.0688
            24  C8x C    21.7762  -21.2825
            25  C8y C    20.5605  -20.5812
            26  X   Cl   19.3390  -21.2708
            27  N2b N    32.0156  -21.8018 #+
            28  O3a O    31.9805  -20.3933
            29  O3a O    33.2137  -22.5089 #-
            30  O1b O    30.8040  -22.5139
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2
            29   27  28 2
            30   27  29 1
            31   27  30 1
///
ENTRY       D00886                      Drug
NAME        Sulconazole nitrate (JAN/USP);
            Exelderm (TN)
FORMULA     C18H15Cl3N2S. HNO3
EXACT_MASS  458.9978
MOL_WEIGHT  460.7619
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Therapeutic category: 2655
            ATC code: D01AC09
            Chemical structure group: DG00366
            Product (DG00366): D00886<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Tinea pedis [DS:H01316]
            Tinea versicolor [DS:H01334]
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 61318-91-0
            PubChem: 7847950
            ChEBI: 9326
            LigandBox: D00886
            NIKKAJI: J364.821D
ATOM        28
            1   N2b N    39.2735  -20.6975 #+
            2   O3a O    39.2676  -19.3000
            3   O3a O    40.4959  -21.3962 #-
            4   O1b O    38.0517  -21.4097
            5   C8y C    26.0400  -14.4900
            6   C8x C    26.0400  -15.8900
            7   C8x C    27.2524  -16.5900
            8   C8y C    28.4649  -15.8900
            9   C8x C    28.4649  -14.4900
            10  C8x C    27.2524  -13.7900
            11  X   Cl   24.8276  -13.7900
            12  C1b C    29.6960  -16.6010
            13  S2a S    30.9012  -15.9053
            14  C1c C    32.0835  -16.5881
            15  C1b C    33.2775  -15.8988
            16  C8y C    32.0835  -17.9898
            17  N4y N    34.4654  -16.5848
            18  C8x C    34.8840  -17.9125
            19  C8y C    30.8535  -18.7001
            20  C8x C    30.8536  -20.1001
            21  C8y C    32.0661  -20.8000
            22  C8x C    33.2961  -20.0897
            23  C8x C    33.2960  -18.6897
            24  N5x N    36.2839  -17.9244
            25  C8x C    36.7278  -16.5966
            26  C8x C    35.6023  -15.7642
            27  X   Cl   29.6491  -18.0048
            28  X   Cl   32.0662  -22.1900
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   16  23 1
            24   18  24 2
            25   24  25 1
            26   25  26 2
            27   17  26 1
            28   19  27 1
            29   21  28 1
///
ENTRY       D00887                      Drug
NAME        Atorvastatin calcium anhydorous;
            Lipitor (TN)
FORMULA     (C33H34FN2O5)2. Ca
EXACT_MASS  1154.4529
MOL_WEIGHT  1155.3417
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      ATC code: C10AA05
            Chemical structure group: DG00355
            Product (DG00355): D02258<JP/US> D11095<US>
            Product (mixture): D08488<JP/US> D10385<JP>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
COMMENT     Atorvastatin promotes up-regulation of low-density lipoprotein (LDL) receptors.
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION  
DBLINKS     CAS: 134523-03-8
            PubChem: 7847951
            ChEBI: 2911 50686
            LigandBox: D00887
            NIKKAJI: J426.140B
ATOM        83
            1   C8y C    24.7759  -21.2292
            2   C8y C    26.1739  -21.2292
            3   C8y C    26.5932  -19.8778
            4   N4y N    25.4749  -19.0856
            5   C8y C    24.3100  -19.8778
            6   C8y C    23.9371  -22.3475
            7   C1c C    27.8980  -19.4584
            8   C8y C    23.0052  -19.4584
            9   C1b C    25.4749  -17.6877
            10  C1b C    26.6865  -16.9887
            11  C1c C    26.6865  -15.5908
            12  O1a O    27.8980  -14.8919
            13  C1b C    25.4749  -14.8919
            14  C1c C    25.4749  -13.4939
            15  C1b C    26.6865  -12.7950
            16  O1a O    24.2634  -12.7950
            17  C6a C    28.0844  -12.7950
            18  O6a O    28.7834  -14.0066 #-
            19  O6a O    28.7834  -11.5835
            20  C8x C    22.7256  -18.0605
            21  C8x C    21.3743  -17.6411
            22  C8y C    20.3492  -18.5731
            23  C8x C    20.6288  -19.9710
            24  C8x C    21.9800  -20.3904
            25  C1a C    28.9697  -20.3904
            26  C1a C    28.2241  -18.0605
            27  X   F    18.9979  -18.1537
            28  C5a C    26.9881  -22.3339
            29  N1b N    28.3874  -22.3339
            30  O5a O    26.3674  -23.5627
            31  C8y C    29.0855  -23.5431
            32  C8x C    28.4066  -24.7194
            33  C8x C    29.1062  -25.9313
            34  C8x C    30.5055  -25.9312
            35  C8x C    31.1846  -24.7548
            36  C8x C    30.4848  -23.5430
            37  C8x C    22.5310  -22.3543
            38  C8x C    21.7783  -23.4640
            39  C8x C    22.4236  -24.7756
            40  C8x C    23.8318  -24.7682
            41  C8x C    24.5845  -23.5886
            42  Z   Ca   32.8355  -18.0187 #2+
            43  C8y C    24.7759  -21.2292
            44  C8y C    26.1739  -21.2292
            45  C8y C    26.5932  -19.8778
            46  N4y N    25.4749  -19.0856
            47  C8y C    24.3100  -19.8778
            48  C8y C    23.0052  -19.4584
            49  C8x C    22.7256  -18.0605
            50  C8x C    21.3743  -17.6411
            51  C8y C    20.3492  -18.5731
            52  C8x C    20.6288  -19.9710
            53  C8x C    21.9800  -20.3904
            54  X   F    18.9979  -18.1537
            55  C1b C    25.4749  -17.6877
            56  C1b C    26.6865  -16.9887
            57  C1c C    26.6865  -15.5908
            58  O1a O    27.8980  -14.8919
            59  C1b C    25.4749  -14.8919
            60  C1c C    25.4749  -13.4939
            61  C1b C    26.6865  -12.7950
            62  C6a C    28.0844  -12.7950
            63  O6a O    28.7834  -14.0066 #-
            64  O6a O    28.7834  -11.5835
            65  O1a O    24.2634  -12.7950
            66  C1c C    27.8980  -19.4584
            67  C1a C    28.9697  -20.3904
            68  C1a C    28.2241  -18.0605
            69  C5a C    26.9881  -22.3339
            70  N1b N    28.3874  -22.3339
            71  C8y C    29.0855  -23.5431
            72  C8x C    28.4066  -24.7194
            73  C8x C    29.1062  -25.9313
            74  C8x C    30.5055  -25.9312
            75  C8x C    31.1846  -24.7548
            76  C8x C    30.4848  -23.5430
            77  O5a O    26.3674  -23.5627
            78  C8y C    23.9371  -22.3475
            79  C8x C    22.5310  -22.3543
            80  C8x C    21.7783  -23.4640
            81  C8x C    22.4236  -24.7756
            82  C8x C    23.8318  -24.7682
            83  C8x C    24.5845  -23.5886
BOND        88
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   11  10 1 #Down
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   17  19 2
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
            26    7  25 1
            27    7  26 1
            28   22  27 1
            29    2  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39    6  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44    6  41 1
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 1
            49   43  47 2
            50   43  78 1
            51   45  66 1
            52   47  48 1
            53   46  55 1
            54   55  56 1
            55   57  56 1 #Down
            56   57  58 1
            57   57  59 1
            58   59  60 1
            59   60  61 1
            60   60  65 1 #Up
            61   61  62 1
            62   62  63 1
            63   62  64 2
            64   48  49 2
            65   49  50 1
            66   50  51 2
            67   51  52 1
            68   52  53 2
            69   48  53 1
            70   66  67 1
            71   66  68 1
            72   51  54 1
            73   44  69 1
            74   69  70 1
            75   69  77 2
            76   70  71 1
            77   71  72 2
            78   72  73 1
            79   73  74 2
            80   74  75 1
            81   75  76 2
            82   71  76 1
            83   78  79 2
            84   79  80 1
            85   80  81 2
            86   81  82 1
            87   82  83 2
            88   78  83 1
BRACKET     1    18.2000  -26.0400   18.2000  -10.7100
            1    31.2200  -10.7100   31.2200  -26.0400
            1  2
  ORIGINAL  1    1   2   3   4   5   8  20  21  22  23  24  27   9  10  11  12
            1   13  14  15  17  18  19  16   7  25  26  28  29  31  32  33  34
            1   35  36  30   6  37  38  39  40  41
  REPEAT    1   43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58
            1   59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74
            1   75  76  77  78  79  80  81  82  83
///
ENTRY       D00888                      Drug
NAME        Terconazole (USP/INN);
            Terazol 3 (TN)
FORMULA     C26H31Cl2N5O3
EXACT_MASS  531.1804
MOL_WEIGHT  532.462
CLASS       Antifungal
             DG01523  Triazole antifungal
REMARK      Same as: C08080
            ATC code: G01AG02
            Product: D00888<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Vulvovaginal candidiasis, moniliasis [DS:H00363]
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 67915-31-5
            PubChem: 7847952
            ChEBI: 9451
            LigandBox: D00888
            NIKKAJI: J290.530B
ATOM        36
            1   C1z C    19.7382  -18.8072
            2   C8y C    20.3968  -17.6009
            3   O2x O    21.1428  -18.8537
            4   C1b C    18.3337  -18.8537
            5   O2x O    19.2021  -20.1067
            6   C8y C    19.6741  -16.4002
            7   C8x C    21.7955  -17.5716
            8   C1y C    21.4575  -20.2933
            9   N4y N    17.3313  -19.8387
            10  C1x C    20.2569  -21.0160
            11  C8x C    20.3385  -15.1065
            12  X   Cl   18.2695  -16.3945
            13  C8x C    22.4715  -16.3419
            14  C1b C    22.6463  -21.0217
            15  C8x C    15.9443  -19.7337
            16  N5x N    17.6577  -21.1965
            17  C8y C    21.7429  -15.1415
            18  O2a O    23.8760  -20.3515
            19  N5x N    15.4140  -21.0217
            20  C8x C    16.4747  -21.9251
            21  X   Cl   22.4365  -13.9175
            22  C8y C    25.2688  -20.3515
            23  C8x C    25.9448  -19.1219
            24  C8x C    25.9914  -21.5578
            25  C8x C    27.3494  -19.0927
            26  C8x C    27.3961  -21.5288
            27  C8y C    28.0778  -20.2933
            28  N1y N    29.4823  -20.2700
            29  C1x C    30.1583  -19.0403
            30  C1x C    30.2050  -21.4704
            31  C1x C    31.5570  -19.0111
            32  C1x C    31.6153  -21.5114
            33  N1y N    32.2856  -20.2117
            34  C1c C    33.6784  -20.2467
            35  C1a C    34.4068  -21.3597
            36  C1a C    34.3428  -18.9529
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36    8  10 1
            37   13  17 1
            38   19  20 1
            39   26  27 2
            40   32  33 1
///
ENTRY       D00889                      Drug
NAME        Cerivastatin sodium (JAN/USAN);
            Baycol (TN)
FORMULA     C26H33FNO5. Na
EXACT_MASS  481.224
MOL_WEIGHT  481.5321
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C10AA06
            Chemical structure group: DG00356
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 143201-11-0
            PubChem: 7847953
            ChEBI: 3559
            LigandBox: D00889
            NIKKAJI: J712.494E
ATOM        34
            1   C8y C    23.3814  -15.9721
            2   C8y C    23.3814  -17.3828
            3   C8y C    22.1630  -15.2726
            4   C8y C    24.5938  -15.2609
            5   C8y C    22.1630  -18.0881
            6   C2b C    24.5881  -18.0707
            7   C8y C    20.9621  -15.9779
            8   C1b C    22.1571  -13.8735
            9   C8x C    25.8062  -15.9662
            10  C8x C    24.5764  -13.8678
            11  N5x N    20.9564  -17.3828
            12  C1c C    22.1630  -19.4929
            13  C2b C    25.8005  -17.3712
            14  C1c C    19.7438  -15.2726
            15  O2a O    20.9504  -13.1799
            16  C8x C    27.0129  -15.2609
            17  C8x C    25.7829  -13.1624
            18  C1a C    20.9564  -20.1867
            19  C1a C    23.3814  -20.1867
            20  C1c C    27.0129  -18.0648
            21  C1a C    19.7438  -13.8735
            22  C1a C    18.5313  -15.9779
            23  C1a C    20.9447  -11.7809
            24  C8y C    27.0129  -13.8561
            25  C1b C    28.2255  -17.3653
            26  O1a O    27.0129  -19.4698
            27  X   F    28.2196  -13.1507
            28  C1c C    29.4379  -18.0531
            29  C1b C    30.6388  -17.3595
            30  O1a O    29.4379  -19.4579
            31  C6a C    31.8513  -18.0474
            32  O6a O    33.0637  -17.3536 #-
            33  O6a O    31.8572  -19.4522
            34  Z   Na   34.4400  -17.3600 #+
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 1
            32   31  33 2
            33    7  11 2
            34   17  24 1
///
ENTRY       D00890                      Drug
NAME        Tioconazole (JAN/USP/INN);
            Vagistat-1 (TN)
FORMULA     C16H13Cl3N2OS
EXACT_MASS  385.9814
MOL_WEIGHT  387.7112
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08082
            ATC code: D01AC07 G01AF08
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 65899-73-2
            PubChem: 7847954
            ChEBI: 77898 9604
            LigandBox: D00890
            NIKKAJI: J3.525D
ATOM        23
            1   C1c C    25.5438  -16.1821
            2   C8y C    25.5381  -17.5815
            3   C1b C    26.7625  -15.4824
            4   O2a O    24.3310  -15.4707
            5   C8y C    24.3194  -18.2754
            6   C8x C    26.7508  -18.2811
            7   N4y N    27.9638  -16.1821
            8   C1b C    23.1123  -16.1704
            9   C8x C    24.3136  -19.6748
            10  X   Cl   23.1066  -17.5699
            11  C8x C    26.7451  -19.6865
            12  C8x C    29.1242  -15.3890
            13  C8x C    28.3603  -17.5232
            14  C8y C    21.8936  -15.4707
            15  C8y C    25.5264  -20.3862
            16  C8x C    30.2262  -16.2345
            17  N5x N    29.7655  -17.4882
            18  C8y C    20.7916  -16.3219
            19  C8x C    21.4273  -14.1586
            20  X   Cl   25.5206  -21.7857
            21  S2x S    19.6370  -15.5348
            22  X   Cl   20.7800  -17.7097
            23  C8x C    20.0278  -14.1236
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   12  16 2
            16   13  17 2
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   11  15 1
            24   16  17 1
            25   21  23 1
///
ENTRY       D00891                      Drug
NAME        Abacavir sulfate (JAN/USP);
            Ziagen (TN)
FORMULA     (C14H18N6O)2. H2SO4
EXACT_MASS  670.2758
MOL_WEIGHT  670.7431
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AF06
            Chemical structure group: DG00660
            Product (DG00660): D00891<JP/US>
            Product (mixture): D08775<JP/US> D10600<JP/US> D10838<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 188062-50-2
            PubChem: 7847955
            ChEBI: 2361
            LigandBox: D00891
            NIKKAJI: J2.208.842D
ATOM        47
            1   S4a S    33.1161  -16.8714
            2   O1d O    31.7182  -16.8656
            3   O1d O    34.5138  -16.8714
            4   O1d O    33.1102  -15.4737
            5   O1d O    33.1102  -18.2750
            6   C8y C    23.3800  -16.8700
            7   C8y C    23.3800  -18.3400
            8   C8y C    24.5700  -16.1700
            9   N5x N    22.1900  -16.3800
            10  N4y N    22.1200  -18.7600
            11  N5x N    24.5700  -19.1100
            12  N1b N    24.5700  -14.8400
            13  N5x N    25.8300  -16.9400
            14  C8x C    21.3500  -17.5000
            15  C1y C    21.0000  -19.6700
            16  C8y C    25.8300  -18.4100
            17  C1y C    25.8300  -14.1400
            18  C1x C    19.8100  -18.9000
            19  C2x C    20.5800  -21.0000
            20  N1a N    27.0200  -19.1800
            21  C1x C    27.2300  -14.2100
            22  C1x C    26.5300  -12.9500
            23  C1y C    18.7600  -19.6700
            24  C2x C    19.2500  -21.0000
            25  C1b C    17.4300  -19.3200
            26  O1a O    16.3800  -20.1600
            27  C8y C    23.3800  -16.8700
            28  C8y C    23.3800  -18.3400
            29  N4y N    22.1200  -18.7600
            30  C1y C    21.0000  -19.6700
            31  C1x C    19.8100  -18.9000
            32  C1y C    18.7600  -19.6700
            33  C1b C    17.4300  -19.3200
            34  O1a O    16.3800  -20.1600
            35  C2x C    19.2500  -21.0000
            36  C2x C    20.5800  -21.0000
            37  C8x C    21.3500  -17.5000
            38  N5x N    22.1900  -16.3800
            39  N5x N    24.5700  -19.1100
            40  C8y C    25.8300  -18.4100
            41  N1a N    27.0200  -19.1800
            42  N5x N    25.8300  -16.9400
            43  C8y C    24.5700  -16.1700
            44  N1b N    24.5700  -14.8400
            45  C1y C    25.8300  -14.1400
            46  C1x C    27.2300  -14.2100
            47  C1x C    26.5300  -12.9500
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 2
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12    9  14 2
            13   15  10 1 #Up
            14   11  16 2
            15   12  17 1
            16   15  18 1
            17   15  19 1
            18   16  20 1
            19   17  21 1
            20   17  22 1
            21   18  23 1
            22   19  24 2
            23   23  25 1 #Up
            24   25  26 1
            25   10  14 1
            26   13  16 1
            27   21  22 1
            28   23  24 1
            29   27  28 2
            30   27  43 1
            31   27  38 1
            32   28  29 1
            33   28  39 1
            34   43  44 1
            35   43  42 2
            36   38  37 2
            37   30  29 1 #Up
            38   39  40 2
            39   44  45 1
            40   30  31 1
            41   30  36 1
            42   40  41 1
            43   45  46 1
            44   45  47 1
            45   31  32 1
            46   36  35 2
            47   32  33 1 #Up
            48   33  34 1
            49   29  37 1
            50   42  40 1
            51   46  47 1
            52   32  35 1
BRACKET     1    13.6500  -20.7200   13.6500  -13.1600
            1    29.4000  -13.1600   29.4000  -20.7200
            1  2
  ORIGINAL  1    6   7  10  15  18  23  25  26  24  19  14   9  11  16  20  13
            1    8  12  17  21  22
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47
///
ENTRY       D00892                      Drug
NAME        Fluvastatin sodium (JAN/USP);
            Lescol (TN)
FORMULA     C24H25FNO4. Na
EXACT_MASS  433.1665
MOL_WEIGHT  433.4478
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
            Transporter substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG02882  ABCB11 inhibitor
REMARK      Therapeutic category: 2189
            ATC code: C10AA04
            Chemical structure group: DG00354
            Product (DG00354): D00892<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Hypercholesterolemia (Heterozygous familial) [DS:H00155]
            Mixed dyslipidemia [DS:H01635]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
            Transporter: SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
            Transporter inhibition: ABCB11 [HSA:8647]
DBLINKS     CAS: 93957-55-2
            PubChem: 7847956
            ChEBI: 5137
            LigandBox: D00892
            NIKKAJI: J556.740H
ATOM        31
            1   Z   Na   25.8336  -11.8516 #+
            2   C8y C    12.5783  -14.7270
            3   C8x C    12.5783  -16.1297
            4   C8x C    13.7706  -16.8311
            5   C8y C    15.0330  -16.1297
            6   C8x C    15.0330  -14.7270
            7   C8x C    13.7706  -14.0257
            8   X   F    11.3861  -14.0257
            9   C8y C    16.2253  -16.8311
            10  C8y C    16.7162  -18.1636
            11  C8y C    18.0488  -18.1636
            12  N4y N    18.4696  -16.8311
            13  C8y C    17.3474  -15.9895
            14  C8x C    16.0149  -19.3559
            15  C8x C    16.7162  -20.6183
            16  C8x C    18.1189  -20.6183
            17  C8x C    18.8203  -19.3559
            18  C2b C    17.3474  -14.5868
            19  C1a C    20.9243  -16.8311
            20  C1c C    19.7320  -16.1297
            21  C1a C    19.7320  -14.7270
            22  C2b C    18.5397  -13.8854
            23  C1c C    18.5397  -12.4828
            24  C1b C    19.7320  -11.7814
            25  C1c C    20.9243  -12.4828
            26  C1b C    22.1165  -11.7814
            27  C6a C    23.3088  -12.4828
            28  O6a O    24.5011  -11.7814 #-
            29  O6a O    23.3088  -13.8854
            30  O1a O    17.3474  -11.7814
            31  O1a O    20.9243  -13.8854
BOND        32
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 2
            14   10  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 2
            19   13  18 1
            20   19  20 1
            21   12  20 1
            22   20  21 1
            23   18  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
            31   23  30 1 #Down
            32   25  31 1 #Up
///
ENTRY       D00893                      Drug
NAME        Pravastatin sodium (JP18/USP);
            CS-514;
            Pravachol (TN)
FORMULA     C23H35O7. Na
EXACT_MASS  446.228
MOL_WEIGHT  446.5096
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Transporter substrate
             DG02861  ABCC2 substrate
             DG02856  SLCO1B1 substrate
             DG02933  SLCO2B1 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AA03
            Chemical structure group: DG00353
            Product (DG00353): D00893<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Hyperlipidemia [DS:H01635 H00155]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Transporter: ABCC2 [HSA:1244], SLCO1B1 [HSA:10599], SLCO2B1 [HSA:11309]
INTERACTION  
DBLINKS     CAS: 81131-70-6
            PubChem: 7847957
            ChEBI: 8361
            LigandBox: D00893
            NIKKAJI: J227.579A
ATOM        31
            1   C1y C    23.0209  -21.3559
            2   C1y C    24.2277  -20.6597
            3   C1y C    21.8141  -20.6540
            4   C2y C    23.0152  -22.7543
            5   C1y C    25.4345  -21.3675
            6   C1b C    24.2335  -19.2674
            7   C1x C    20.6014  -21.3559
            8   O7a O    21.7444  -18.9309
            9   C2x C    21.8141  -23.4447
            10  C2x C    24.2161  -23.4506
            11  C2x C    25.4288  -22.7600
            12  C1a C    26.6471  -20.6713
            13  C1b C    25.4460  -18.5768
            14  C1y C    20.6014  -22.7543
            15  C7a C    20.6536  -18.2287
            16  O1a O    19.3947  -23.4447
            17  C1c C    19.4469  -18.9250
            18  O6a O    20.6536  -16.8362
            19  C1b C    18.2402  -18.2287
            20  C1a C    19.4469  -20.3174
            21  C1a C    17.0276  -18.9250
            22  C1c C    25.4276  -17.1575
            23  C1b C    24.2075  -16.4743
            24  O1a O    26.6293  -16.4427
            25  C1c C    24.2156  -15.0601
            26  C1b C    25.4307  -14.3679
            27  O1a O    23.0087  -14.3541
            28  C6a C    26.8259  -14.3609
            29  O6a O    27.5310  -15.5685 #-
            30  O6a O    27.5189  -13.1465
            31  Z   Na   29.1409  -15.4559 #+
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21    9  14 1
            22   10  11 2
            23   22  13 1 #Down
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   25  27 1 #Up
            29   26  28 1
            30   28  29 1
            31   28  30 2
///
ENTRY       D00894                      Drug
NAME        Amprenavir (JAN/USAN/INN);
            Agenerase (TN)
  ABBR      APV
FORMULA     C25H35N3O6S
EXACT_MASS  505.2247
MOL_WEIGHT  505.6269
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Same as: C08086
            ATC code: J05AE05
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 161814-49-9
            PubChem: 7847958
            ChEBI: 40050
            PDB-CCD: 478
            LigandBox: D00894
            NIKKAJI: J1.015.291G J674.601B
ATOM        35
            1   C8y C    23.0025  -16.3081
            2   C8x C    23.0025  -17.6809
            3   C8x C    24.1913  -18.3672
            4   C8y C    25.3802  -17.6809
            5   C8x C    25.3802  -16.3081
            6   C8x C    24.1913  -15.6218
            7   S4a S    21.8137  -15.6218
            8   N1a N    26.5873  -18.3780
            9   N1c N    20.6415  -16.2987
            10  C1b C    19.4773  -15.6266
            11  C1c C    18.3093  -16.3012
            12  C1c C    17.1430  -15.6279
            13  N1b N    15.9761  -16.3018
            14  O3c O    22.7844  -14.6512
            15  O3c O    20.8430  -14.6512
            16  O1a O    18.3093  -17.6806
            17  C7a C    14.8092  -15.6282
            18  O7a O    13.6425  -16.3020
            19  O6a O    14.8090  -14.2493
            20  C1y C    12.4806  -15.6222
            21  C1x C    12.4656  -14.2356
            22  O2x O    11.1534  -13.8207
            23  C1x C    10.3533  -14.9405
            24  C1x C    11.1711  -16.0474
            25  C1b C    17.1428  -14.2493
            26  C8y C    18.3508  -13.5515
            27  C8x C    19.5328  -14.2338
            28  C8x C    20.7215  -13.5472
            29  C8x C    20.7213  -12.1745
            30  C8x C    19.5392  -11.4922
            31  C8x C    18.3505  -12.1788
            32  C1b C    20.6416  -18.2700
            33  C1c C    21.8603  -19.1136
            34  C1a C    23.0590  -18.4214
            35  C1a C    21.8604  -20.5099
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15    7  15 2
            16   11  16 1 #Up
            17   13  17 1
            18   17  18 1
            19   17  19 2
            20   20  18 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26   12  25 1 #Up
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34    9  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 1
///
ENTRY       D00895                      Drug
NAME        Delavirdine mesylate (USAN);
            Delavirdine mesilate (JAN);
            Rescriptor (TN)
FORMULA     C22H28N6O3S. CH4SO3
EXACT_MASS  552.1825
MOL_WEIGHT  552.6668
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C08087
            ATC code: J05AG02
            Chemical structure group: DG00662
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 147221-93-0
            PubChem: 7847959
            ChEBI: 4379
            LigandBox: D00895
            NIKKAJI: J588.363F
ATOM        37
            1   C8y C    21.4305  -13.9320
            2   N1y N    22.6518  -14.5982
            3   C8y C    20.2443  -14.6567
            4   N5x N    21.4014  -12.5531
            5   C1x C    22.6810  -15.9889
            6   C1x C    23.8320  -13.8793
            7   C8x C    18.9589  -13.9963
            8   N1b N    20.2094  -16.0474
            9   C8x C    20.1801  -11.8809
            10  C1x C    23.8905  -16.6609
            11  C1x C    25.0475  -14.5398
            12  C8x C    18.9939  -12.6056
            13  C1c C    19.0872  -16.7718
            14  N1y N    25.0826  -15.9305
            15  C1a C    19.1223  -18.1626
            16  C1a C    17.8659  -16.1057
            17  C5a C    26.2979  -16.6024
            18  C8y C    27.4841  -15.8779
            19  O5a O    26.3330  -17.9931
            20  C8x C    27.5060  -14.4931
            21  N4x N    28.8037  -16.3439
            22  C8y C    28.8371  -14.0898
            23  C8y C    29.6743  -15.2036
            24  C8x C    31.0743  -15.2036
            25  C8x C    31.7816  -13.9785
            26  C8y C    31.0904  -12.7816
            27  C8x C    29.6803  -12.7816
            28  N1b N    31.7756  -11.5950
            29  S4a S    33.1798  -11.5950
            30  C1a C    34.5798  -11.5950
            31  O1d O    33.1798  -10.2200
            32  O1d O    33.1798  -13.0200
            33  S4a S    34.6818  -16.9173
            34  C1a C    33.2851  -16.9114
            35  O1d O    36.0782  -16.9173
            36  O1d O    34.6758  -15.5206
            37  O1d O    34.6758  -18.3138
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
            36   33  34 1
            37   33  35 1
            38   33  36 2
            39   33  37 2
///
ENTRY       D00896                      Drug
NAME        Efavirenz (JAN/USP/INN);
            Sustiva (TN)
  ABBR      EFV
FORMULA     C14H9ClF3NO2
EXACT_MASS  315.0274
MOL_WEIGHT  315.675
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C08088
            Therapeutic category: 6250
            ATC code: J05AG03
            Product: D00896<JP/US>
            Product (mixture): D10851<US> D11392<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]
INTERACTION CYP induction: CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]
DBLINKS     CAS: 154598-52-4
            PubChem: 7847960
            ChEBI: 119486
            PDB-CCD: EFZ
            LigandBox: D00896
            NIKKAJI: J727.577C
ATOM        21
            1   C1z C    22.0907  -17.8033
            2   C8y C    20.8724  -18.4968
            3   C3b C    23.0815  -16.8124
            4   O7x O    23.3087  -18.5085
            5   C1d C    20.8724  -17.1096
            6   C8y C    20.8724  -19.8957
            7   C8x C    19.6776  -17.7974
            8   C3b C    24.0607  -15.8216
            9   C7x C    23.2970  -19.9074
            10  X   F    19.4676  -17.1039
            11  X   F    20.4935  -15.7516
            12  X   F    21.8457  -16.1130
            13  N1x N    22.0790  -20.6069
            14  C8x C    19.6776  -20.6009
            15  C8y C    18.4534  -18.4968
            16  C1y C    25.0457  -14.8248
            17  O6a O    24.5036  -20.6126
            18  C8x C    18.4534  -19.8957
            19  X   Cl   17.2352  -17.7974
            20  C1x C    26.3922  -14.4634
            21  C1x C    25.3954  -13.4783
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 3
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21    9  13 1
            22   15  18 1
            23   20  21 1
///
ENTRY       D00897                      Drug
NAME        Indinavir sulfate (USP);
            Crixivan (TN)
FORMULA     C36H47N5O4. H2SO4
EXACT_MASS  711.3302
MOL_WEIGHT  711.868
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C08089
            ATC code: J05AE02
            Chemical structure group: DG00654
            Product (DG00654): D00897<US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 157810-81-6
            PubChem: 7847961
            ChEBI: 5899
            LigandBox: D00897
            NIKKAJI: J1.130.230K
ATOM        50
            1   C8y C    11.4820  -15.1198
            2   C1y C    12.5280  -14.1436
            3   C8y C    10.2268  -14.3528
            4   C8x C    11.4820  -16.5145
            5   C1y C    11.9701  -12.8883
            6   N1b N    13.6437  -14.9106
            7   C1x C    10.5754  -13.0278
            8   C8x C     9.0413  -15.1198
            9   C8x C    10.2268  -17.1421
            10  O1a O    12.6675  -11.6331
            11  C5a C    14.9687  -14.0738
            12  C8x C     9.0413  -16.4448
            13  C1c C    16.2239  -14.8409
            14  O5a O    14.9687  -12.6791
            15  C1b C    16.2239  -16.2356
            16  C1b C    17.4094  -14.0738
            17  C8y C    14.9687  -16.8632
            18  C1c C    18.5949  -14.8409
            19  C8x C    14.9684  -18.2579
            20  C8x C    13.7832  -16.1659
            21  C1b C    19.8501  -14.1436
            22  O1a O    18.5949  -16.2356
            23  C8x C    13.7832  -18.9552
            24  C8x C    12.5977  -16.8632
            25  N1y N    21.0356  -14.8409
            26  C8x C    12.5977  -18.2579
            27  C1y C    22.2210  -14.1436
            28  C1x C    21.0356  -16.2356
            29  C1x C    23.4063  -14.8409
            30  C5a C    22.2210  -12.6791
            31  C1x C    22.2210  -16.9329
            32  N1y N    23.4065  -16.2356
            33  N1b N    23.4763  -11.9818
            34  O5a O    21.0356  -11.9818
            35  C1b C    24.6617  -16.9329
            36  C1d C    24.6617  -12.6791
            37  C8y C    25.8472  -16.2356
            38  C1a C    25.9170  -13.4462
            39  C1a C    24.0341  -13.7252
            40  C1a C    25.2894  -11.4937
            41  C8x C    25.8472  -14.8409
            42  C8x C    27.0327  -16.9329
            43  C8x C    27.0327  -14.1436
            44  N5x N    28.2879  -16.2356
            45  C8x C    28.2879  -14.8409
            46  S4a S    19.5014  -19.5131
            47  O1d O    20.8961  -19.5131
            48  O1d O    18.1067  -19.5131
            49  O1d O    19.5014  -18.1184
            50  O1d O    19.5014  -20.9078
BOND        53
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Up
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2
///
ENTRY       D00898                      Drug
NAME        Dienestrol (USP/INN);
            DV (TN)
FORMULA     C18H18O2
EXACT_MASS  266.1307
MOL_WEIGHT  266.3343
CLASS       Hormonal agent
             DG01584  Estrogen receptor agonist
REMARK      Same as: C08090
            ATC code: G03CB01 G03CC02
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     Treatment of menopausal symptom
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 84-17-3
            PubChem: 7847962
            ChEBI: 4518
            LigandBox: D00898
            NIKKAJI: J150.533E
ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6234
            4   C2b C    22.9759  -15.6118
            5   C8y C    22.9876  -18.4082
            6   C2b C    20.5700  -18.4082
            7   C8x C    19.3348  -16.3168
            8   C8x C    20.5467  -14.2195
            9   C1a C    22.9700  -14.2136
            10  C8x C    22.9876  -19.8064
            11  C8x C    24.1993  -17.7032
            12  C1a C    20.5757  -19.8005
            13  C8x C    18.1231  -15.6234
            14  C8x C    19.3348  -13.5145
            15  C8x C    24.2052  -20.5055
            16  C8x C    25.4169  -18.4023
            17  C8y C    18.1231  -14.2195
            18  C8y C    25.4169  -19.8005
            19  O1a O    16.9055  -13.5145
            20  O1a O    26.6288  -20.5055
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1
///
ENTRY       D00899                      Drug
NAME        Nelfinavir mesylate (USAN/INN);
            Nelfinavir mesilate (JAN);
            Viracept (TN)
FORMULA     C32H45N3O4S. CH4SO3
EXACT_MASS  663.3012
MOL_WEIGHT  663.8881
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C08091
            ATC code: J05AE04
            Chemical structure group: DG00655
            Product (DG00655): D00899<US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 159989-65-8
            PubChem: 7847963
            ChEBI: 7497
            LigandBox: D00899
            NIKKAJI: J710.192I
ATOM        45
            1   S4a S    32.5084  -22.9122
            2   C1a C    31.1071  -22.9122
            3   O1d O    33.9097  -22.9122
            4   O1d O    32.5084  -24.3135
            5   O1d O    32.5084  -21.5110
            6   O1a O    12.4700  -21.1606
            7   C8y C    13.6835  -21.8613
            8   C8y C    14.8971  -21.1606
            9   C8y C    16.1106  -21.8613
            10  C5a C    17.3242  -21.1606
            11  N1b N    18.5378  -21.8613
            12  C1c C    19.7513  -21.1606
            13  C1c C    20.9648  -21.8613
            14  C1b C    22.1784  -21.1606
            15  N1y N    23.3919  -21.8613
            16  C1y C    24.6056  -21.1606
            17  C1x C    25.8191  -21.8613
            18  C8x C    13.6835  -23.2626
            19  C8x C    14.8971  -23.9632
            20  C8x C    16.1106  -23.2626
            21  O5a O    17.3242  -19.7594
            22  C1b C    19.7513  -19.7593
            23  S2a S    20.9689  -19.0564
            24  C8y C    20.9689  -17.6576
            25  C8x C    22.1666  -16.9660
            26  C8x C    22.1665  -15.5647
            27  C8x C    20.9529  -14.8641
            28  C8x C    19.7552  -15.5558
            29  C8x C    19.7553  -16.9571
            30  O1a O    20.9648  -23.2625
            31  C5a C    24.6056  -19.7594
            32  O5a O    23.3812  -19.0525
            33  N1b N    25.8083  -19.0650
            34  C1d C    26.9996  -19.7528
            35  C1a C    28.2131  -20.4535
            36  C1a C    27.7002  -18.5393
            37  C1a C    26.2989  -20.9664
            38  C1x C    23.3919  -23.2626
            39  C1y C    24.6056  -23.9632
            40  C1y C    25.8191  -23.2626
            41  C1x C    24.6056  -25.3645
            42  C1x C    25.8191  -26.0651
            43  C1x C    27.0326  -25.3645
            44  C1x C    27.0326  -23.9632
            45  C1a C    14.8971  -19.7595
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16    7  18 2
            17   18  19 1
            18   19  20 2
            19   20   9 1
            20   10  21 2
            21   12  22 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   13  30 1 #Up
            31   16  31 1 #Down
            32   31  32 2
            33   31  33 1
            34   33  34 1
            35   34  35 1
            36   34  36 1
            37   34  37 1
            38   15  38 1
            39   38  39 1
            40   39  40 1
            41   17  40 1
            42   39  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   40  44 1
            47    8  45 1
///
ENTRY       D00900                      Drug
NAME        Oseltamivir phosphate (JAN/USP);
            Tamiflu (TN);
            Ebilfumin (TN)
FORMULA     C16H28N2O4. H3PO4
EXACT_MASS  410.1818
MOL_WEIGHT  410.3997
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Same as: C08093
            Therapeutic category: 6250
            ATC code: J05AH02
            Chemical structure group: DG00665
            Product (DG00665): D00900<JP/US>
EFFICACY    Antiviral, Neuraminidase inhibitor
  DISEASE   Influenza [DS:H00398]
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
INTERACTION  
DBLINKS     CAS: 204255-11-8
            PubChem: 7847964
            ChEBI: 7799
            LigandBox: D00900
            NIKKAJI: J1.625.805I
ATOM        27
            1   P1b P    31.9200   -8.9600
            2   O1c O    30.5200   -8.9600
            3   O1c O    31.9200  -10.3600
            4   O1c O    33.3200   -8.9600
            5   O1c O    31.9200   -7.5600
            6   C1x C    20.2300   -7.4900
            7   C1y C    20.2300   -8.8900
            8   C1y C    21.4424   -9.5900
            9   C1y C    22.6549   -8.8900
            10  C2x C    22.6549   -7.4900
            11  C2y C    21.4424   -6.7900
            12  N1b N    21.4424  -10.9898
            13  C5a C    20.2132  -11.6997
            14  O5a O    19.0092  -11.0046
            15  C1a C    20.2134  -13.0899
            16  N1a N    19.0176   -9.5900
            17  O2a O    23.8924   -9.5900
            18  C1c C    25.1049   -8.8900
            19  C1b C    26.3173   -9.5900
            20  C1a C    27.5318   -8.8888
            21  C1b C    25.1049   -7.4902
            22  C1a C    26.3361   -6.7792
            23  C7a C    21.4424   -5.3902
            24  O6a O    20.2132   -4.6804
            25  O7a O    22.6380   -4.6998
            26  C1b C    23.8252   -5.3852
            27  C1a C    25.0166   -4.6972
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    8  12 1 #Down
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15    7  16 1 #Up
            16    9  17 1 #Up
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   18  21 1
            21   21  22 1
            22   11  23 1
            23   23  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
///
ENTRY       D00901                      Drug
NAME        Rimantadine hydrochloride (USP);
            Flumadine (TN)
FORMULA     C12H21N. HCl
EXACT_MASS  215.1441
MOL_WEIGHT  215.7628
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02841  Viral uncoating inhibitor
REMARK      Same as: C08094
            ATC code: J05AC02
            Chemical structure group: DG00650
            Product (DG00650): D00901<US>
EFFICACY    Antiviral, M2 protein inhibitor
  DISEASE   Influenza A virus [DS:H00398]
COMMENT     Adamantane derivative
TARGET      Influenza A virus M2 [KO:K19394]
DBLINKS     CAS: 1501-84-4
            PubChem: 7847965
            ChEBI: 8865
            LigandBox: D00901
            NIKKAJI: J394.697E
ATOM        14
            1   C1z C    24.9898  -18.0809
            2   C1c C    24.9957  -16.8409
            3   C1x C    24.3641  -19.5663
            4   C1x C    23.9253  -18.6891
            5   C1x C    26.0542  -18.6891
            6   C1a C    23.9313  -16.2210
            7   N1a N    26.0719  -16.2327
            8   C1y C    24.3641  -20.7069
            9   C1y C    23.9253  -19.9114
            10  C1y C    26.0542  -19.9114
            11  C1x C    22.6212  -21.1806
            12  C1x C    25.5396  -21.7946
            13  C1x C    24.9898  -20.5313
            14  X   Cl   29.0018  -18.2211
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  11 1
            14   10  12 1
            15   10  13 1
///
ENTRY       D00902                      Drug
NAME        Zanamivir (USP/INN);
            Relenza (TN)
FORMULA     C12H20N4O7
EXACT_MASS  332.1332
MOL_WEIGHT  332.3098
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Same as: C08095
            ATC code: J05AH01
            Chemical structure group: DG00664
            Product (DG00664): D00902<US> D01937<JP>
EFFICACY    Antiviral, Neuraminidase inhibitor
  DISEASE   Influenza [DS:H00398]
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
DBLINKS     CAS: 139110-80-8
            PubChem: 7847966
            ChEBI: 50663
            PDB-CCD: ZMR
            LigandBox: D00902
            NIKKAJI: J621.505J J680.760G
ATOM        23
            1   C2x C    23.0207  -17.2968
            2   C1y C    23.0207  -18.6980
            3   C1y C    24.2381  -19.4020
            4   C1y C    25.4412  -18.6980
            5   O2x O    25.4412  -17.2968
            6   C2y C    24.2381  -16.5997
            7   N1b N    21.8098  -19.4020
            8   C2c C    20.5986  -18.6980
            9   N1a N    19.3875  -19.4020
            10  N2a N    20.5986  -17.2968
            11  C6a C    24.2397  -15.1985
            12  O6a O    25.4480  -14.4960
            13  O6a O    23.0261  -14.4930
            14  N1b N    24.2397  -21.2232
            15  C5a C    23.0261  -21.9218
            16  C1a C    23.0280  -23.3230
            17  C1c C    26.6469  -19.3949
            18  C1c C    27.8579  -18.6909
            19  C1b C    29.0690  -19.3878
            20  O1a O    30.2801  -18.6838
            21  O1a O    27.8548  -17.2897
            22  O1a O    26.6486  -20.7961
            23  O5a O    21.8111  -21.2262
BOND        23
            1    11  12 1
            2     5   6 1
            3    11  13 2
            4     6   1 2
            5     3  14 1 #Down
            6    14  15 1
            7     2   7 1 #Up
            8    15  16 1
            9     7   8 1
            10    4  17 1
            11    1   2 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15    2   3 1
            16   19  20 1
            17    8  10 2
            18   18  21 1 #Down
            19    3   4 1
            20   17  22 1 #Up
            21    6  11 1
            22   15  23 2
            23    4   5 1
///
ENTRY       D00903                      Drug
NAME        Diclofenac potassium (USP);
            Cambia (TN);
            Cataflam (TN);
            Zipsor (TN)
FORMULA     C14H10Cl2NO2. K
EXACT_MASS  332.9726
MOL_WEIGHT  334.239
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      ATC code: D11AX18 M01AB05 M02AA15 S01BC03
            Chemical structure group: DG00441
            Product (DG00441): D07816<US> D00903<US> D00904<JP/US> D07818<US>
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376]
DBLINKS     CAS: 15307-81-0
            PubChem: 7847967
            ChEBI: 4508
            LigandBox: D00903
            NIKKAJI: J435.105C
ATOM        20
            1   Z   K    45.1317  -36.4561 #+
            2   C8x C    37.3100  -37.1000
            3   C8x C    37.3100  -38.5000
            4   C8x C    38.5224  -39.2000
            5   C8x C    39.7349  -38.5000
            6   C8y C    39.7349  -37.1000
            7   C8y C    38.5224  -36.4000
            8   C1b C    40.9660  -36.3890
            9   C6a C    42.1712  -37.0847
            10  O6a O    43.3535  -36.4019 #-
            11  O6a O    42.1716  -38.4996
            12  N1b N    38.5224  -35.0002
            13  C8y C    37.2932  -34.2903
            14  C8y C    37.2935  -32.9001
            15  C8x C    36.0812  -32.1999
            16  C8x C    34.8686  -32.8996
            17  C8x C    34.8683  -34.2898
            18  C8y C    36.0806  -34.9901
            19  X   Cl   38.5184  -32.1931
            20  X   Cl   36.0806  -36.3997
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    7  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   13  18 1
            19   14  19 1
            20   18  20 1
///
ENTRY       D00904                      Drug
NAME        Diclofenac sodium (JP18/USP);
            Solaraze (TN);
            Voltaren (TN)
FORMULA     C14H10Cl2NO2. Na
EXACT_MASS  316.9986
MOL_WEIGHT  318.1305
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      Therapeutic category: 1147 1319 2649
            ATC code: D11AX18 M01AB05 M02AA15 S01BC03
            Chemical structure group: DG00441
            Product (DG00441): D07816<US> D00903<US> D00904<JP/US> D07818<US>
            Product (mixture): D11091<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376]
DBLINKS     CAS: 15307-79-6
            PubChem: 7847968
            ChEBI: 4509
            LigandBox: D00904
            NIKKAJI: J8.556A
ATOM        20
            1   Z   Na   34.1141  -25.5138 #+
            2   C8x C    26.2972  -26.1573
            3   C8x C    26.2972  -27.5565
            4   C8x C    27.5089  -28.2561
            5   C8x C    28.7206  -27.5565
            6   C8y C    28.7206  -26.1573
            7   C8y C    27.5089  -25.4578
            8   C1b C    29.9510  -25.4468
            9   C6a C    31.1554  -26.1420
            10  O6a O    32.3370  -25.4597 #-
            11  O6a O    31.1558  -27.5561
            12  N1b N    27.5089  -24.0588
            13  C8y C    26.2804  -23.3494
            14  C8y C    26.2807  -21.9600
            15  C8x C    25.0692  -21.2602
            16  C8x C    23.8573  -21.9595
            17  C8x C    23.8570  -23.3489
            18  C8y C    25.0686  -24.0487
            19  X   Cl   27.5049  -21.2534
            20  X   Cl   25.0686  -25.4575
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    7  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   13  18 1
            19   14  19 1
            20   18  20 1
///
ENTRY       D00905                      Drug
NAME        Cefazolin sodium (JP18/USP);
            Ancef (TN)
FORMULA     C14H13N8O4S3. Na
EXACT_MASS  476.012
MOL_WEIGHT  476.489
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C08098
            Therapeutic category: 6132
            ATC code: J01DB04
            Chemical structure group: DG00550
            Product (DG00550): D00905<JP/US> D02226<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Bacterial endocarditis [DS:H00334]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 27164-46-1
            PubChem: 7847969
            ChEBI: 3483
            LigandBox: D00905
            NIKKAJI: J9.885J
ATOM        30
            1   C1y C    18.0487  -14.7849
            2   N1y N    18.0487  -16.1806
            3   C2y C    19.2576  -16.8783
            4   C2y C    20.4663  -16.1806
            5   C1x C    20.4663  -14.7849
            6   S2x S    19.2576  -14.0870
            7   C1y C    16.6529  -14.7849
            8   C5x C    16.6529  -16.1806
            9   N1b N    15.4443  -14.0870
            10  C5a C    14.2354  -14.7849
            11  O5a O    14.2354  -16.1806
            12  O5x O    15.4443  -16.8783
            13  C1b C    13.0266  -14.0870
            14  C1b C    21.6935  -16.8895
            15  C6a C    19.2576  -18.2739
            16  O6a O    18.0319  -18.9816
            17  O6a O    20.4493  -18.9621 #-
            18  N4y N    11.7985  -14.7965
            19  S2a S    22.9071  -16.1890
            20  C8y C    24.1155  -16.8870
            21  N5x N    24.5393  -18.2151
            22  N5x N    25.9360  -18.2265
            23  C8y C    26.3784  -16.9017
            24  S2x S    25.2552  -16.0715
            25  C1a C    27.7744  -16.8829
            26  C8x C    10.6469  -13.9856
            27  N5x N     9.5153  -14.8305
            28  N5x N     9.9690  -16.1679
            29  N5x N    11.3811  -16.1498
            30  Z   Na   21.9094  -18.8997 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1
///
ENTRY       D00906                      Drug
NAME        Cephalexin (USP);
            Cephalexin monohydrate;
            Cefalexin;
            Keftab (TN);
            Panixine disperdose (TN)
FORMULA     C16H17N3O4S. H2O
EXACT_MASS  365.1045
MOL_WEIGHT  365.4042
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C08099
            ATC code: J01DB01
            Chemical structure group: DG00548
            Product (DG00548): D00263<JP> D00906<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 23325-78-2
            PubChem: 47205806
            ChEBI: 3535
            LigandBox: D00906
            NIKKAJI: J2.194.820I
ATOM        25
            1   C1y C    29.3164  -14.8915
            2   N1y N    29.3164  -16.2906
            3   C2y C    30.5281  -16.9900
            4   C2y C    31.7398  -16.2906
            5   C1x C    31.7398  -14.8915
            6   S2x S    30.5281  -14.1919
            7   C1y C    27.9173  -14.8915
            8   C5x C    27.9173  -16.2906
            9   N1b N    26.7057  -14.1919
            10  C5a C    25.4938  -14.8915
            11  O5a O    25.4938  -16.2906
            12  O5x O    26.7057  -16.9900
            13  C1c C    24.2822  -14.1919
            14  C1a C    32.9701  -17.0012
            15  C6a C    30.5281  -18.3890
            16  O6a O    29.2996  -19.0984
            17  O6a O    31.7228  -19.0789
            18  C8y C    23.0510  -14.9031
            19  C8x C    21.8409  -14.2044
            20  C8x C    20.6307  -14.9031
            21  C8x C    20.6307  -16.3005
            22  C8x C    21.8409  -16.9992
            23  C8x C    23.0510  -16.3005
            24  N1a N    24.2822  -12.7883
            25  O0  O    34.7200  -15.0500
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       D00907                      Drug
NAME        Cephalothin sodium (USP);
            Cefalotin sodium (JP18);
            Keflin (TN)
FORMULA     C16H15N2O6S2. Na
EXACT_MASS  418.0269
MOL_WEIGHT  418.4199
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C08100
            Therapeutic category: 6132
            ATC code: J01DB03
            Chemical structure group: DG00549
            Product (DG00549): D00907<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 58-71-9
            PubChem: 7847970
            ChEBI: 3542
            LigandBox: D00907
            NIKKAJI: J66.407C
ATOM        27
            1   C1y C    27.7362  -14.5901
            2   N1y N    27.7362  -15.9871
            3   C2y C    28.9461  -16.6856
            4   C2y C    30.1561  -15.9871
            5   C1x C    30.1561  -14.5901
            6   S2x S    28.9461  -13.8916
            7   C1y C    26.3391  -14.5901
            8   C5x C    26.3391  -15.9871
            9   N1b N    25.1293  -13.8916
            10  C5a C    23.9193  -14.5901
            11  O5a O    23.9193  -15.9871
            12  O5x O    25.1293  -16.6856
            13  C1b C    22.7094  -13.8916
            14  C1b C    31.3846  -16.6967
            15  C6a C    28.9461  -18.0826
            16  O6a O    27.7195  -18.7910
            17  O6a O    30.1391  -18.7715 #-
            18  C8y C    21.4800  -14.6018
            19  O7a O    32.5994  -15.9955
            20  C7a C    33.8101  -16.6945
            21  C1a C    35.0208  -15.9955
            22  S2x S    20.3325  -13.8048
            23  C8x C    19.2182  -14.6499
            24  C8x C    19.6775  -15.9709
            25  C8x C    21.0757  -15.9422
            26  O6a O    33.8105  -18.1174
            27  Z   Na   31.5483  -18.8171 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2
///
ENTRY       D00908                      Drug
NAME        Cephapirin sodium (USP);
            Cefapirin sodium (JAN);
            Cefadyl (TN)
FORMULA     C17H16N3O6S2. Na
EXACT_MASS  445.0378
MOL_WEIGHT  445.4452
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C08101
            ATC code: J01DB08
            Chemical structure group: DG00553
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 24356-60-3
            PubChem: 7847971
            ChEBI: 3545
            LigandBox: D00908
            NIKKAJI: J16.819J
ATOM        29
            1   C1y C    27.9462  -14.5901
            2   N1y N    27.9462  -15.9871
            3   C2y C    29.1561  -16.6856
            4   C2y C    30.3661  -15.9871
            5   C1x C    30.3661  -14.5901
            6   S2x S    29.1561  -13.8916
            7   C1y C    26.5491  -14.5901
            8   C5x C    26.5491  -15.9871
            9   N1b N    25.3393  -13.8916
            10  C5a C    24.1293  -14.5901
            11  O5a O    24.1293  -15.9871
            12  O5x O    25.3393  -16.6856
            13  C1b C    22.9194  -13.8916
            14  C1b C    31.5946  -16.6967
            15  C6a C    29.1561  -18.0826
            16  O6a O    27.9295  -18.7910
            17  O6a O    30.3491  -18.7715 #-
            18  S2a S    21.6900  -14.6018
            19  O7a O    32.8094  -15.9955
            20  C7a C    34.0201  -16.6945
            21  C1a C    35.2308  -15.9955
            22  O6a O    34.0205  -18.1174
            23  C8y C    20.4971  -13.9138
            24  C8x C    20.4965  -12.5301
            25  C8x C    19.2838  -11.8305
            26  N5x N    18.0716  -12.5310
            27  C8x C    18.0722  -13.9148
            28  C8x C    19.2849  -14.6143
            29  Z   Na   31.7583  -18.8171 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
///
ENTRY       D00909                      Drug
NAME        Cefamandole nafate (USP);
            Mandol (TN)
FORMULA     C19H17N6O6S2. Na
EXACT_MASS  512.0549
MOL_WEIGHT  512.4946
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C08102
            ATC code: J01DC03
            Chemical structure group: DG00559
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 42540-40-9
            PubChem: 7847972
            ChEBI: 3481
            LigandBox: D00909
            NIKKAJI: J16.603K
ATOM        34
            1   C1y C    27.2788  -15.2374
            2   N1y N    27.2788  -16.6362
            3   C2y C    28.4902  -17.3353
            4   C2y C    29.7015  -16.6362
            5   C1x C    29.7015  -15.2374
            6   S2x S    28.4902  -14.5380
            7   C1y C    25.8800  -15.2374
            8   C5x C    25.8800  -16.6362
            9   N1b N    24.6688  -14.5380
            10  C5a C    23.4574  -15.2374
            11  O5a O    23.4574  -16.6362
            12  O5x O    24.6688  -17.3353
            13  C1c C    22.2460  -14.5380
            14  C1b C    30.9314  -17.3465
            15  C6a C    28.4902  -18.7338
            16  O6a O    27.2620  -19.4431
            17  O6a O    29.6845  -19.4236 #-
            18  C8y C    21.0152  -15.2491
            19  C8x C    19.8054  -14.5505
            20  C8x C    18.5955  -15.2491
            21  C8x C    18.5955  -16.6461
            22  C8x C    19.8054  -17.3445
            23  C8x C    21.0152  -16.6461
            24  O2a O    22.2460  -13.1347
            25  S2a S    32.1477  -16.6446
            26  C8y C    33.3587  -17.3440
            27  N5x N    33.7958  -18.6706
            28  N5x N    35.1956  -18.6685
            29  N5x N    35.6260  -17.3367
            30  N4y N    34.4925  -16.5157
            31  C7a C    21.0420  -12.4396
            32  O6a O    19.8361  -13.1360
            33  C1a C    34.4898  -15.1067
            34  Z   Na   31.2000  -19.4486 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   24  31 1
            35   31  32 2
            36   30  33 1
///
ENTRY       D00910                      Drug
NAME        Cefmetazole (USP/INN)
FORMULA     C15H17N7O5S3
EXACT_MASS  471.0453
MOL_WEIGHT  471.5344
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C08103
            ATC code: J01DC09
            Chemical structure group: DG00565
            Product (DG00565): D00911<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 56796-20-4
            PubChem: 7847973
            ChEBI: 3489
            PDB-CCD: 4KO
            LigandBox: D00910
            NIKKAJI: J14.542D
ATOM        30
            1   C1y C    27.9019  -15.3572
            2   N1y N    27.9019  -16.7261
            3   C2y C    29.0874  -17.4103
            4   C2y C    30.2729  -16.7261
            5   C1x C    30.2729  -15.3572
            6   S2x S    29.0874  -14.6728
            7   C1z C    26.5330  -15.3572
            8   C5x C    26.5330  -16.7261
            9   N1b N    25.3477  -14.6728
            10  C5a C    24.1622  -15.3572
            11  O5a O    24.1622  -16.7261
            12  O5x O    25.3477  -17.4103
            13  C1b C    22.9768  -14.6728
            14  C1b C    31.4764  -17.4213
            15  C6a C    29.0874  -18.7790
            16  O6a O    27.8854  -19.4731
            17  O6a O    30.2562  -19.4539
            18  S2a S    21.7722  -15.3687
            19  C1b C    20.5882  -14.6850
            20  S2a S    32.6666  -16.7343
            21  C8y C    33.8518  -17.4188
            22  N5x N    34.3167  -18.7051
            23  N5x N    35.6858  -18.6634
            24  N5x N    36.0695  -17.3486
            25  N4y N    34.9374  -16.5776
            26  O2a O    26.5330  -13.1666
            27  C1a C    27.7159  -12.4836
            28  C1a C    34.9374  -15.1836
            29  C3b C    19.3707  -15.3877
            30  N3a N    18.1623  -16.0853
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3
///
ENTRY       D00911                      Drug
NAME        Cefmetazole sodium (JP18/USP);
            Zefazone (TN)
FORMULA     C15H16N7O5S3. Na
EXACT_MASS  493.0273
MOL_WEIGHT  493.5162
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C08104
            Therapeutic category: 6132
            ATC code: J01DC09
            Chemical structure group: DG00565
            Product (DG00565): D00911<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 56796-39-5
            PubChem: 7847974
            ChEBI: 3490
            LigandBox: D00911
            NIKKAJI: J67.779E
ATOM        31
            1   C1y C    27.8724  -15.3095
            2   N1y N    27.8724  -16.6804
            3   C2y C    29.0596  -17.3656
            4   C2y C    30.2468  -16.6804
            5   C1x C    30.2468  -15.3095
            6   S2x S    29.0596  -14.6241
            7   C1z C    26.5015  -15.3095
            8   C5x C    26.5015  -16.6804
            9   N1b N    25.3145  -14.6241
            10  C5a C    24.1273  -15.3095
            11  O5a O    24.1273  -16.6804
            12  O5x O    25.3145  -17.3656
            13  C1b C    22.9402  -14.6241
            14  C1b C    31.4521  -17.3766
            15  C6a C    29.0596  -18.7363
            16  O6a O    27.8559  -19.4314
            17  O6a O    30.2301  -19.4121 #-
            18  S2a S    21.7338  -15.3210
            19  C1b C    20.5481  -14.6363
            20  S2a S    32.6440  -16.6886
            21  C8y C    33.8309  -17.3741
            22  N5x N    34.2965  -18.6623
            23  N5x N    35.6676  -18.6905
            24  N5x N    36.0519  -17.3038
            25  N4y N    34.9181  -16.5317
            26  O2a O    26.5015  -13.1157
            27  C1a C    27.6861  -12.4317
            28  C1a C    34.9181  -15.1356
            29  C3b C    19.3288  -15.3400
            30  N3a N    18.1187  -16.0386
            31  Z   Na   31.7800  -19.3900 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3
///
ENTRY       D00912                      Drug
NAME        Cefonicid sodium (USP);
            Monocid (TN)
FORMULA     C18H16N6O8S3. 2Na
EXACT_MASS  585.9987
MOL_WEIGHT  586.5296
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C08105
            ATC code: J01DC06
            Chemical structure group: DG00562
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61270-78-8
            PubChem: 7847975
            ChEBI: 3492
            LigandBox: D00912
            NIKKAJI: J18.084J
ATOM        37
            1   C1y C    25.8855  -14.8910
            2   N1y N    25.8855  -16.2900
            3   C2y C    27.0971  -16.9894
            4   C2y C    28.3088  -16.2900
            5   C1x C    28.3088  -14.8910
            6   S2x S    27.0971  -14.1915
            7   C1y C    24.4864  -14.8910
            8   C5x C    24.4864  -16.2900
            9   N1b N    23.2750  -14.1915
            10  C5a C    22.0632  -14.8910
            11  O5a O    22.0632  -16.2900
            12  O5x O    23.2750  -16.9894
            13  C1c C    20.8516  -14.1915
            14  C1b C    29.5390  -17.0005
            15  C6a C    27.0971  -18.3882
            16  O6a O    25.8687  -19.0977
            17  O6a O    28.2918  -19.0782 #-
            18  C8y C    19.6205  -14.9026
            19  C8x C    18.4103  -14.2039
            20  C8x C    17.2002  -14.9026
            21  C8x C    17.2002  -16.2998
            22  C8x C    18.4103  -16.9986
            23  C8x C    19.6205  -16.2998
            24  O1a O    20.8516  -12.7878
            25  S2a S    30.7555  -16.2984
            26  C8y C    31.9669  -16.9981
            27  N5x N    32.3908  -18.2438
            28  N5x N    33.7904  -18.2742
            29  N5x N    34.2520  -16.9525
            30  N4y N    33.1375  -16.1052
            31  C1b C    33.1362  -14.6947
            32  S4a S    34.3331  -14.0023
            33  O1d O    35.5460  -13.3021 #-
            34  O1d O    33.6283  -12.7824
            35  O1d O    35.0294  -15.2074
            36  Z   Na   37.0429  -13.3044 #+
            37  Z   Na   29.8200  -19.1800 #+
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       D00913                      Drug
NAME        Cefoxitin sodium (JAN/USP);
            Mefoxin (TN)
FORMULA     C16H16N3O7S2. Na
EXACT_MASS  449.0327
MOL_WEIGHT  449.4339
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C08106
            ATC code: J01DC01
            Chemical structure group: DG00557
            Product (DG00557): D00913<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 33564-30-6
            PubChem: 7847976
            ChEBI: 3501
            LigandBox: D00913
            NIKKAJI: J17.424F
ATOM        29
            1   C1y C    27.7461  -15.3839
            2   N1y N    27.7461  -16.7490
            3   C2y C    28.9283  -17.4313
            4   C2y C    30.1104  -16.7490
            5   C1x C    30.1104  -15.3839
            6   S2x S    28.9283  -14.7015
            7   C1z C    26.3810  -15.3839
            8   C5x C    26.3810  -16.7490
            9   N1b N    25.1991  -14.7015
            10  C5a C    24.0170  -15.3839
            11  O5a O    24.0170  -16.7490
            12  O5x O    25.1991  -17.4313
            13  C1b C    22.8349  -14.7015
            14  C1b C    31.3106  -17.4423
            15  C6a C    28.9283  -18.7961
            16  O6a O    27.7297  -19.4882
            17  O6a O    30.0937  -19.4691 #-
            18  O2a O    26.3810  -13.1996
            19  C1a C    27.5606  -12.5184
            20  O7a O    32.4982  -16.7572
            21  C7a C    33.6989  -17.4511
            22  N1a N    34.8805  -16.7695
            23  O6a O    33.6986  -18.8617
            24  C8y C    21.6426  -15.3894
            25  S2x S    20.5184  -14.5554
            26  C8x C    19.3798  -15.3651
            27  C8x C    19.7979  -16.6982
            28  C8x C    21.1950  -16.7125
            29  Z   Na   31.5700  -19.4600 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2
///
ENTRY       D00914                      Drug
NAME        Cefuroxime axetil (JP18/USP/INN);
            Ceftin (TN)
FORMULA     C20H22N4O10S
EXACT_MASS  510.1057
MOL_WEIGHT  510.4745
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08107
            Therapeutic category: 6132
            ATC code: J01DC02 S01AA27
            Chemical structure group: DG00558
            Product (DG00558): D00914<JP/US> D00915<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Uncomplicated urinary tract infections [DS:H01176]
            Gonorrhea [DS:H00315]
            Lyme disease [DS:H00353]
COMMENT     Active form of prodrug: Cefuroxime [DR:D00262]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 64544-07-6
            PubChem: 7847977
            ChEBI: 3516
            LigandBox: D00914
            NIKKAJI: J111.110H
ATOM        35
            1   C1y C    32.4830  -17.3815
            2   N1y N    32.4830  -18.7522
            3   C2y C    33.6704  -19.4375
            4   C2y C    34.8574  -18.7522
            5   C1x C    34.8574  -17.3815
            6   S2x S    33.6704  -16.6961
            7   C1y C    31.1122  -17.3815
            8   C5x C    31.1122  -18.7522
            9   N1b N    29.9252  -16.6961
            10  C5a C    28.7380  -17.3815
            11  O5a O    28.7380  -18.7522
            12  O5x O    29.9252  -19.4375
            13  C2c C    27.5508  -16.6961
            14  C1b C    36.0626  -19.4485
            15  C7a C    33.6704  -21.8391
            16  O7a O    32.4665  -22.5342
            17  O6a O    34.8407  -22.5150
            18  C8y C    26.3447  -17.3929
            19  O2x O    25.2137  -16.5965
            20  C8x C    24.1023  -17.4263
            21  C8x C    24.5479  -18.7397
            22  C8x C    25.9347  -18.7220
            23  N2b N    27.5507  -15.3044
            24  O7a O    37.2666  -18.7539
            25  C7a C    38.4302  -19.4263
            26  N1a N    39.6019  -18.7501
            27  O6a O    38.4298  -20.8040
            28  C1c C    31.2867  -21.8527
            29  O7a O    30.1305  -22.5200
            30  C7a C    28.9560  -21.8415
            31  C1a C    27.7902  -22.5142
            32  C1a C    31.2864  -20.4575
            33  O6a O    28.9562  -20.4574
            34  O2a O    28.7734  -14.5979
            35  C1a C    28.7734  -13.1979
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 1
            18   15  17 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   28  32 1
            35   30  33 2
            36   23  34 1
            37   34  35 1
///
ENTRY       D00915                      Drug
NAME        Cefuroxime sodium (JAN/USP);
            Zinacef (TN)
FORMULA     C16H15N4O8S. Na
EXACT_MASS  446.0508
MOL_WEIGHT  446.3671
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08108
            ATC code: J01DC02 S01AA27
            Chemical structure group: DG00558
            Product (DG00558): D00914<JP/US> D00915<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Gonorrhea [DS:H00315]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 56238-63-2
            PubChem: 7847978
            ChEBI: 3517
            LigandBox: D00915
            NIKKAJI: J296.618B
ATOM        30
            1   C1y C    32.5439  -17.8678
            2   N1y N    32.5439  -19.2637
            3   C2y C    33.7531  -19.9616
            4   C2y C    34.9620  -19.2637
            5   C1x C    34.9620  -17.8678
            6   S2x S    33.7531  -17.1697
            7   C1y C    31.1478  -17.8678
            8   C5x C    31.1478  -19.2637
            9   N1b N    29.9390  -17.1697
            10  C5a C    28.7299  -17.8678
            11  O5a O    28.7299  -19.2637
            12  O5x O    29.9390  -19.9616
            13  C2c C    27.5208  -17.1697
            14  C1b C    36.1894  -19.9728
            15  C6a C    33.7531  -21.3574
            16  O6a O    32.5271  -22.0653
            17  O6a O    34.9450  -22.0458 #-
            18  C8y C    26.2925  -17.8794
            19  O2x O    25.1407  -17.0683
            20  C8x C    24.0088  -17.9134
            21  C8x C    24.4626  -19.2510
            22  C8x C    25.8750  -19.2329
            23  N2b N    27.5207  -15.7524
            24  O7a O    37.4156  -19.2654
            25  C7a C    38.6006  -19.9502
            26  N1a N    39.7939  -19.2616
            27  O6a O    38.6002  -21.3533
            28  O2a O    28.7261  -15.0563
            29  C1a C    28.7261  -13.6563
            30  Z   Na   36.2600  -21.9800 #+
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   23  28 1
            31   28  29 1
///
ENTRY       D00916                      Drug
NAME        Loracarbef (USP);
            Loracarbef monohydrate;
            Lorabid (TN)
FORMULA     C16H16ClN3O4. H2O
EXACT_MASS  367.0935
MOL_WEIGHT  367.7842
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01711  Carbacephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C08109
            ATC code: J01DC08
            Chemical structure group: DG00564
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 121961-22-6
            PubChem: 7847979
            ChEBI: 6537
            LigandBox: D00916
ATOM        25
            1   N1y N    20.2134  -16.5611
            2   C1y C    20.2134  -15.1547
            3   C5x C    18.8070  -16.5611
            4   C2y C    21.4273  -17.2673
            5   C1y C    18.8070  -15.1547
            6   C1x C    21.4273  -14.4602
            7   O5x O    17.8091  -17.5532
            8   C2y C    22.6353  -16.5611
            9   C6a C    21.4273  -18.6620
            10  N1b N    17.5990  -14.4661
            11  C1x C    22.6353  -15.1547
            12  X   Cl   23.8434  -17.2673
            13  O6a O    20.2134  -19.3506
            14  O6a O    22.6294  -19.3506
            15  C5a C    16.3853  -15.1664
            16  C1c C    15.1713  -14.4719
            17  O5a O    16.3793  -16.5670
            18  C8y C    13.9633  -15.1722
            19  N1a N    15.1656  -13.0712
            20  C8x C    13.9633  -16.5728
            21  C8x C    12.7496  -14.4719
            22  C8x C    12.7496  -17.2790
            23  C8x C    11.5416  -15.1722
            24  C8x C    11.5416  -16.5728
            25  O0  O    25.7683  -14.7928
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    3   5 1
            25    8  11 1
            26   23  24 2
///
ENTRY       D00917                      Drug
NAME        Cefdinir (JP18/USP/INN);
            Cefzon (TN);
            Omnicef (TN)
FORMULA     C14H13N5O5S2
EXACT_MASS  395.0358
MOL_WEIGHT  395.4135
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08110
            Therapeutic category: 6132
            ATC code: J01DD15
            Chemical structure group: DG03053
            Product (DG03053): D00917<JP/US> D11571<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 91832-40-5
            PubChem: 7847980
            ChEBI: 3485
            LigandBox: D00917
            NIKKAJI: J227.563E
ATOM        26
            1   C1y C    33.9226  -17.8909
            2   N1y N    33.9226  -19.2824
            3   C2y C    35.1278  -19.9780
            4   C2y C    36.3329  -19.2824
            5   C1x C    36.3329  -17.8909
            6   S2x S    35.1278  -17.1950
            7   C1y C    32.5310  -17.8909
            8   C5x C    32.5310  -19.2824
            9   N1b N    31.3260  -17.1950
            10  C5a C    30.1207  -17.8909
            11  O5a O    30.1207  -19.2824
            12  O5x O    31.3260  -19.9780
            13  C2c C    28.9155  -17.1950
            14  C2b C    37.5565  -19.9891
            15  C8y C    27.6911  -17.9024
            16  C2a C    38.7665  -19.2908
            17  C8x C    26.5666  -17.0603
            18  S2x S    25.4140  -17.8693
            19  C8y C    25.8270  -19.2154
            20  N5x N    27.2349  -19.2386
            21  N2b N    28.9154  -15.7821
            22  C6a C    35.1278  -21.3923
            23  O6a O    33.9187  -22.0903
            24  O6a O    36.3494  -22.0975
            25  N1a N    24.9708  -20.3539
            26  O1b O    30.1375  -15.0767
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   19  25 1
            28   21  26 1
///
ENTRY       D00918                      Drug
NAME        Cefoperazone sodium (JP18/USP);
            Cefobid (TN)
FORMULA     C25H26N9O8S2. Na
EXACT_MASS  667.1243
MOL_WEIGHT  667.6492
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C08112
            ATC code: J01DD12
            Chemical structure group: DG00581
            Product (mixture): D08772<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 62893-20-3
            PubChem: 7847981
            ChEBI: 3494
            LigandBox: D00918
            NIKKAJI: J37.217J
ATOM        45
            1   C1y C    29.6210  -17.0917
            2   N1y N    29.6210  -18.4695
            3   C2y C    30.8142  -19.1582
            4   C2y C    32.0074  -18.4695
            5   C1x C    32.0074  -17.0917
            6   S2x S    30.8142  -16.4028
            7   C1y C    28.2431  -17.0917
            8   C5x C    28.2431  -18.4695
            9   N1b N    27.0501  -16.4028
            10  C5a C    25.8567  -17.0917
            11  O5a O    25.8567  -18.4695
            12  O5x O    27.0501  -19.1582
            13  C1c C    24.6636  -16.4028
            14  C1b C    33.2189  -19.1692
            15  C6a C    30.8142  -20.5357
            16  O6a O    29.6044  -21.2343
            17  O6a O    31.9907  -21.2151 #-
            18  N1b N    23.4511  -17.1031
            19  C5a C    22.2594  -16.4150
            20  N1y N    21.0677  -17.1031
            21  S2a S    34.4169  -18.4777
            22  C8y C    35.6098  -19.1667
            23  N5x N    35.9908  -20.4873
            24  N5x N    37.3686  -20.5373
            25  N5x N    37.8420  -19.2425
            26  N4y N    36.7567  -18.3922
            27  O5a O    22.2595  -15.0376
            28  C5x C    19.8845  -16.4200
            29  C5x C    18.6909  -17.1089
            30  N1y N    18.6908  -18.4872
            31  C1x C    19.8741  -19.1703
            32  C1x C    21.0676  -18.4814
            33  O5x O    19.8845  -15.0378
            34  O5x O    17.4790  -16.4090
            35  C1b C    17.4826  -19.1849
            36  C1a C    16.2944  -18.4991
            37  C1a C    36.7359  -16.9955
            38  C8y C    24.6638  -14.9712
            39  C8x C    25.8698  -14.2750
            40  C8x C    25.8698  -12.8707
            41  C8y C    24.6538  -12.1685
            42  C8x C    23.4478  -12.8647
            43  C8x C    23.4477  -14.2689
            44  O1a O    24.6539  -10.7583
            45  Z   Na   33.3991  -21.2043 #+
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   19  27 2
            30   20  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   20  32 1
            36   28  33 2
            37   29  34 2
            38   30  35 1
            39   35  36 1
            40   26  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  44 1
            48   13  38 1 #Down
///
ENTRY       D00919                      Drug
NAME        Cefotaxime sodium (JP18/USP);
            Claforan (TN)
FORMULA     C16H16N5O7S2. Na
EXACT_MASS  477.0389
MOL_WEIGHT  477.4473
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08113
            Therapeutic category: 6132
            ATC code: J01DD01
            Chemical structure group: DG00570
            Product (DG00570): D00919<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 64485-93-4
            PubChem: 7847982
            ChEBI: 3498
            LigandBox: D00919
            NIKKAJI: J19.801C
ATOM        31
            1   C1y C    32.5269  -17.4019
            2   N1y N    32.5269  -18.8000
            3   C2y C    33.7155  -19.4992
            4   C2y C    34.9040  -18.8000
            5   C1x C    34.9040  -17.4019
            6   S2x S    33.7155  -16.7027
            7   C1y C    31.1288  -17.4019
            8   C5x C    31.1288  -18.8000
            9   N1b N    29.8703  -16.7027
            10  C5a C    28.6818  -17.4019
            11  O5a O    28.6818  -18.8000
            12  O5x O    29.8703  -19.4992
            13  C2c C    27.4933  -16.7027
            14  C1b C    36.1624  -19.4992
            15  C8y C    26.2349  -17.4019
            16  C8x C    25.1862  -16.5628
            17  S2x S    23.9977  -17.3319
            18  C8y C    24.4172  -18.7302
            19  N5x N    25.8154  -18.7302
            20  N2b N    27.4933  -15.3044
            21  C6a C    33.7155  -20.8974
            22  O6a O    34.9040  -21.5966 #-
            23  O6a O    32.4571  -21.5966
            24  N1a N    23.5782  -19.8487
            25  O7a O    37.3660  -18.7774
            26  C7a C    38.5855  -19.4548
            27  C1a C    39.7687  -18.7450
            28  O6a O    38.5387  -20.8548
            29  O2a O    28.6918  -14.6188
            30  C1a C    28.6918  -13.2205
            31  Z   Na   36.3022  -21.5966 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   20  29 1
            32   29  30 1
///
ENTRY       D00920                      Drug
NAME        Cefpodoxime proxetil (JP18/USP);
            Vantin (TN)
FORMULA     C21H27N5O9S2
EXACT_MASS  557.125
MOL_WEIGHT  557.5972
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08115
            Therapeutic category: 6132
            ATC code: J01DD13
            Chemical structure group: DG00582
            Product (DG00582): D00920<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Cefpodoxime [DR:D07650]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 87239-81-4
            PubChem: 7847983
            ChEBI: 3505
            LigandBox: D00920
            NIKKAJI: J227.713A
ATOM        37
            1   C1y C    31.5842  -17.3805
            2   N1y N    31.5842  -18.7567
            3   C2y C    32.7540  -19.4449
            4   C2y C    33.9239  -18.7567
            5   C1x C    33.9239  -17.3805
            6   S2x S    32.7540  -16.6923
            7   C1y C    30.2079  -17.3805
            8   C5x C    30.2079  -18.7567
            9   N1b N    28.9691  -16.6923
            10  C5a C    27.7993  -17.3805
            11  O5a O    27.7993  -18.7567
            12  O5x O    28.9691  -19.4449
            13  C2c C    26.6294  -16.6923
            14  C1b C    35.1627  -19.4449
            15  C8y C    25.3906  -17.3805
            16  C8x C    24.3584  -16.5546
            17  S2x S    23.1886  -17.3116
            18  C8y C    23.6015  -18.6879
            19  N5x N    24.9777  -18.6879
            20  N2b N    26.6294  -15.3158
            21  C7a C    32.7540  -21.7845
            22  O7a O    33.9239  -22.4727
            23  O6a O    31.5154  -22.4727
            24  N1a N    22.7757  -19.7889
            25  O2a O    36.3407  -18.7387
            26  C1a C    37.5407  -19.4054
            27  C1c C    35.1193  -21.7954
            28  O7a O    36.2775  -22.4768
            29  C1a C    35.0621  -20.4067
            30  C7a C    37.4637  -21.8047
            31  O7a O    38.6645  -22.5115
            32  C1c C    39.8522  -21.8393
            33  O6a O    37.4747  -20.4063
            34  C1a C    41.0316  -22.5338
            35  C1a C    39.8639  -20.4752
            36  O2a O    27.8164  -14.6368
            37  C1a C    27.8164  -13.2368
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   30  33 2
            36   32  34 1
            37   32  35 1
            38   20  36 1
            39   36  37 1
///
ENTRY       D00921                      Drug
NAME        Ceftazidime (USP);
            Ceftazidime hydrate (JP18);
            Ceftazidime pentahydrate;
            Fortaz (TN);
            Tazicef (TN)
FORMULA     C22H22N6O7S2. 5H2O
EXACT_MASS  636.152
MOL_WEIGHT  636.6525
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 6132
            ATC code: J01DD02
            Chemical structure group: DG00571
            Product (DG00571): D00921<JP/US>
            Product (mixture): D10779<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 78439-06-2
            PubChem: 7847984
            ChEBI: 3509
            LigandBox: D00921
            NIKKAJI: J2.221.848D
ATOM        42
            1   C1y C    32.7600  -19.2500
            2   N1y N    32.7600  -20.6500
            3   C2y C    33.9500  -21.3500
            4   C2y C    35.1400  -20.6500
            5   C1x C    35.1400  -19.2500
            6   S2x S    33.9500  -18.5500
            7   C1y C    31.3600  -19.2500
            8   C5x C    31.3600  -20.6500
            9   N1b N    30.1000  -18.5500
            10  C5a C    28.9100  -19.2500
            11  O5a O    28.9100  -20.6500
            12  O5x O    30.1000  -21.3500
            13  C2c C    27.7200  -18.5500
            14  C1b C    36.4000  -21.3500
            15  C8y C    26.4600  -19.2500
            16  C8x C    25.4100  -18.4100
            17  S2x S    24.2200  -19.1800
            18  C8y C    24.6400  -20.5800
            19  N5x N    26.0400  -20.5800
            20  N2b N    27.7200  -17.1500
            21  C6a C    33.9500  -22.7500
            22  O6a O    35.1400  -23.4500 #-
            23  O6a O    32.6900  -23.4500
            24  N1a N    23.8000  -21.7000
            25  N5y N    37.5900  -20.5800 #+
            26  C8x C    38.7800  -21.2800
            27  C8x C    39.9700  -20.5800
            28  C8x C    39.9700  -19.1800
            29  C8x C    38.7800  -18.4800
            30  C8x C    37.5900  -19.1800
            31  O2a O    28.9100  -16.4500
            32  C1d C    28.9100  -15.0500
            33  C1a C    28.9100  -13.6500
            34  C6a C    30.3100  -15.0500
            35  C1a C    27.5100  -15.0500
            36  O6a O    31.0100  -16.2400
            37  O6a O    31.0100  -13.8600
            38  O0  O    27.7200  -22.8200
            39  O0  O    27.7200  -22.8200
            40  O0  O    27.7200  -22.8200
            41  O0  O    27.7200  -22.8200
            42  O0  O    27.7200  -22.8200
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   20  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   34  37 2
BRACKET     1    25.6200  -23.4500   25.6200  -22.0500
            1    28.2100  -22.0500   28.2100  -23.4500
            1  5
  ORIGINAL  1   39
  REPEAT    1   40  41  42  43
///
ENTRY       D00922                      Drug
NAME        Ceftibuten (USAN/INN)
FORMULA     C15H14N4O6S2
EXACT_MASS  410.0355
MOL_WEIGHT  410.4249
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C08117
            ATC code: J01DD14
            Chemical structure group: DG00583
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 97519-39-6
            PubChem: 7847985
            ChEBI: 3510
            LigandBox: D00922
            NIKKAJI: J227.557K
ATOM        27
            1   C1y C    21.9000  -16.5471
            2   N1y N    21.9000  -17.9427
            3   C2y C    23.1089  -18.6405
            4   C2x C    24.3175  -17.9427
            5   C1x C    24.3175  -16.5471
            6   S2x S    23.1089  -15.8491
            7   C1y C    20.5042  -16.5471
            8   C5x C    20.5042  -17.9427
            9   N1b N    19.2956  -15.8491
            10  C5a C    18.0868  -16.5471
            11  O5a O    18.0868  -17.9427
            12  O5x O    19.2956  -18.6405
            13  C2c C    16.8779  -15.8491
            14  C8y C    15.6499  -16.5586
            15  C8x C    14.5219  -15.7140
            16  S2x S    13.3659  -16.5254
            17  C8y C    13.7802  -17.8755
            18  N5x N    15.1923  -17.8285
            19  C2b C    16.8778  -14.4319
            20  C6a C    23.1089  -20.0590
            21  O6a O    21.8961  -20.7590
            22  O6a O    24.3341  -20.7663
            23  N1a N    12.9213  -19.0175
            24  C1b C    18.0583  -13.7503
            25  C6a C    18.0584  -12.3506
            26  O6a O    19.2574  -11.6582
            27  O6a O    16.8279  -11.6401
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 2
            24   20  22 1
            25   17  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 2
            29   25  27 1
///
ENTRY       D00923                      Drug
NAME        Ceftizoxime sodium (JP18/USP);
            Cefizox (TN);
            Epocelin (TN)
FORMULA     C13H12N5O5S2. Na
EXACT_MASS  405.0178
MOL_WEIGHT  405.3846
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C08118
            Therapeutic category: 6132
            ATC code: J01DD07
            Chemical structure group: DG00576
            Product (DG00576): D00923<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 68401-82-1
            PubChem: 7847986
            ChEBI: 3512
            LigandBox: D00923
            NIKKAJI: J18.749F
ATOM        26
            1   C1y C    27.6266  -18.8498
            2   N1y N    27.6266  -20.2389
            3   C2y C    28.8298  -20.9335
            4   C2x C    30.0328  -20.2389
            5   C1x C    30.0328  -18.8498
            6   S2x S    28.8298  -18.1552
            7   C1y C    26.2373  -18.8498
            8   C5x C    26.2373  -20.2389
            9   N1b N    25.0345  -18.1552
            10  C5a C    23.8313  -18.8498
            11  O5a O    23.8313  -20.2389
            12  O5x O    25.0345  -20.9335
            13  C2c C    22.6281  -18.1552
            14  C8y C    21.4059  -18.8613
            15  C8x C    20.2754  -18.0309
            16  S2x S    19.1316  -18.8479
            17  C8y C    19.5551  -20.2580
            18  N5x N    20.9606  -20.2695
            19  N2b N    22.6280  -16.7447
            20  C6a C    28.8298  -22.3394
            21  O6a O    30.0435  -23.0401 #-
            22  O6a O    27.6177  -23.0393
            23  N1a N    18.7515  -21.3864
            24  O2a O    23.8330  -16.0487
            25  C1a C    23.8333  -14.6304
            26  Z   Na   31.5041  -22.9885 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 1
            24   20  22 2
            25   17  23 1
            26   19  24 1
            27   24  25 1
///
ENTRY       D00924                      Drug
NAME        Ceftriaxone sodium (USP);
            Ceftriaxone sodium hydrate (JP18);
            Rocephin (TN)
FORMULA     (C18H16N8O7S3. 2Na)2. 7H2O
EXACT_MASS  1322.0938
MOL_WEIGHT  1323.1941
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 6132
            ATC code: J01DD04
            Chemical structure group: DG00573
            Product (DG00573): D00924<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Uncomplicated urinary tract infections [DS:H01176]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 104376-79-6
            PubChem: 7847987
            ChEBI: 3514
            LigandBox: D00924
            NIKKAJI: J2.221.870K
ATOM        83
            1   C1y C    23.0416  -18.7698
            2   N1y N    23.0416  -20.1004
            3   C2y C    24.3021  -20.8007
            4   C2y C    25.4927  -20.1004
            5   C1x C    25.4927  -18.7698
            6   S2x S    24.3021  -18.0694
            7   C1y C    21.6409  -18.7698
            8   C5x C    21.6409  -20.1004
            9   N1b N    20.4503  -18.0694
            10  C5a C    19.2598  -18.7698
            11  O5a O    19.2598  -20.1004
            12  O5x O    20.4503  -20.8007
            13  C2c C    18.0692  -18.0694
            14  C1b C    26.6833  -20.8707
            15  C8y C    16.8086  -18.7698
            16  C8x C    15.6881  -17.9294
            17  S2x S    14.5675  -18.7698
            18  C8y C    14.9878  -20.1703
            19  N5x N    16.3885  -20.1703
            20  N2b N    18.0692  -16.5988
            21  C6a C    24.3021  -22.2014
            22  O6a O    25.4927  -22.9717 #-
            23  O6a O    23.0416  -22.9017
            24  S2a S    27.8738  -20.1703
            25  C8y C    29.0644  -20.8707
            26  N1a N    14.1474  -21.2909
            27  N5x N    29.0644  -22.2714
            28  C8y C    30.2550  -22.9717
            29  C8y C    31.5156  -22.2714
            30  N4x N    31.5156  -20.8707 #-
            31  N4y N    30.2550  -20.1703
            32  O5x O    30.2550  -24.3724
            33  O5x O    32.7062  -22.9717
            34  C1a C    30.2550  -18.7698
            35  O2a O    19.2771  -15.8881
            36  C1a C    19.2656  -14.4979
            37  Z   Na   26.9634  -22.9017 #+
            38  Z   Na   32.8461  -20.8707 #+
            39  O0  O    36.9782  -20.6606
            40  C1y C    23.0416  -18.7698
            41  N1y N    23.0416  -20.1004
            42  C2y C    24.3021  -20.8007
            43  C2y C    25.4927  -20.1004
            44  C1x C    25.4927  -18.7698
            45  S2x S    24.3021  -18.0694
            46  C1b C    26.6833  -20.8707
            47  S2a S    27.8738  -20.1703
            48  C8y C    29.0644  -20.8707
            49  N5x N    29.0644  -22.2714
            50  C8y C    30.2550  -22.9717
            51  C8y C    31.5156  -22.2714
            52  N4x N    31.5156  -20.8707 #-
            53  N4y N    30.2550  -20.1703
            54  C1a C    30.2550  -18.7698
            55  O5x O    32.7062  -22.9717
            56  O5x O    30.2550  -24.3724
            57  C6a C    24.3021  -22.2014
            58  O6a O    25.4927  -22.9717 #-
            59  O6a O    23.0416  -22.9017
            60  C5x C    21.6409  -20.1004
            61  C1y C    21.6409  -18.7698
            62  N1b N    20.4503  -18.0694
            63  C5a C    19.2598  -18.7698
            64  O5a O    19.2598  -20.1004
            65  C2c C    18.0692  -18.0694
            66  C8y C    16.8086  -18.7698
            67  C8x C    15.6881  -17.9294
            68  S2x S    14.5675  -18.7698
            69  C8y C    14.9878  -20.1703
            70  N5x N    16.3885  -20.1703
            71  N1a N    14.1474  -21.2909
            72  N2b N    18.0692  -16.5988
            73  O2a O    19.2771  -15.8881
            74  C1a C    19.2656  -14.4979
            75  O5x O    20.4503  -20.8007
            76  Z   Na   26.9634  -22.9017 #+
            77  Z   Na   32.8461  -20.8707 #+
            78  O0  O    36.9782  -20.6606
            79  O0  O    36.9782  -20.6606
            80  O0  O    36.9782  -20.6606
            81  O0  O    36.9782  -20.6606
            82  O0  O    36.9782  -20.6606
            83  O0  O    36.9782  -20.6606
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   14  24 1
            27   24  25 1
            28   18  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   25  31 1
            35   28  32 2
            36   29  33 2
            37   31  34 1
            38   20  35 1
            39   35  36 1
            40   40  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 1
            45   40  45 1
            46   40  61 1
            47   61  60 1
            48   41  60 1
            49   61  62 1 #Up
            50   62  63 1
            51   63  64 2
            52   60  75 2
            53   63  65 1
            54   43  46 1
            55   65  66 1
            56   66  67 2
            57   67  68 1
            58   68  69 1
            59   69  70 2
            60   66  70 1
            61   65  72 2
            62   42  57 1
            63   57  58 1
            64   57  59 2
            65   46  47 1
            66   47  48 1
            67   69  71 1
            68   48  49 2
            69   49  50 1
            70   50  51 1
            71   51  52 1
            72   52  53 1
            73   48  53 1
            74   50  56 2
            75   51  55 2
            76   53  54 1
            77   72  73 1
            78   73  74 1
BRACKET     1    12.5300  -24.6400   12.5300  -15.2600
            1    33.9500  -15.2600   33.9500  -24.6400
            1  2
  ORIGINAL  1    1   2   3   4   5   6  14  25  26  28  29  30  31  32  35  34
            1   33  22  23  24   8   7   9  10  11  13  15  17  18  19  20  27
            1   21  36  37  12  16  38  39
  REPEAT    1   41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56
            1   57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
            1   73  74  75  76  77  78  79
            2    35.0000  -21.2100   35.0000  -19.8100
            2    37.3800  -19.8100   37.3800  -21.2100
            2  7
  ORIGINAL  2   40
  REPEAT    2   80  81  82  83  84  85
///
ENTRY       D00925                      Drug
NAME        Fosfomycin tromethamine (USP);
            Monurol (TN)
FORMULA     C3H7O4P. C4H11NO3
EXACT_MASS  259.0821
MOL_WEIGHT  259.1941
REMARK      ATC code: J01XX01
            Chemical structure group: DG00633
            Product (DG00633): D00925<US> D02187<JP> D02188<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      UDP-N-acetylglucosamine 1-carboxyvinyltransferase [KO:K00790]
INTERACTION  
DBLINKS     CAS: 78964-85-9
            PubChem: 7847988
            ChEBI: 5162
            LigandBox: D00925
            NIKKAJI: J321.566K
ATOM        16
            1   C1y C    24.4300  -17.6400
            2   C1y C    25.7600  -17.6400
            3   O2x O    25.0600  -16.4500
            4   P1b P    23.2400  -18.4100
            5   C1a C    26.9500  -18.4100
            6   O1c O    21.9800  -19.1100
            7   O1c O    22.5400  -17.1500
            8   O1c O    23.9400  -19.6000
            9   C1d C    32.6782  -18.3810
            10  C1b C    31.5325  -17.7204
            11  C1b C    32.6782  -19.7313
            12  C1b C    33.8240  -17.7379
            13  N1a N    32.7193  -16.5512
            14  O1a O    30.3867  -18.3810
            15  O1a O    33.8240  -20.3919
            16  O1a O    34.9873  -18.3985
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1 #Up
            5     2   5 1 #Up
            6     4   6 2
            7     4   7 1
            8     4   8 1
            9     9  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
///
ENTRY       D00926                      Drug
NAME        Vancomycin hydrochloride (JP18/USP);
            Vancoled (TN);
            Vancocin (TN)
FORMULA     C66H75Cl2N9O24. HCl
EXACT_MASS  1483.4069
MOL_WEIGHT  1485.7145
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
REMARK      Therapeutic category: 6113
            ATC code: A07AA09 J01XA01 S01AA28
            Chemical structure group: DG00086
            Product (DG00086): D00212<US> D00926<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Infections caused by methicillin-resistant staphylococci [DS:H00330]
            Staphylococcal infection [DS:H01175]
            Endocarditis caused by enterococci [DS:H00334]
COMMENT     Vancomycin makes complex formation with D-alanyl-D-alanine of Peptidoglycan, and inhibites cross-link between protein and peptideglycan.
            Glycopeptide
TARGET      peptidoglycan (D-Ala-D-Ala)
INTERACTION  
DBLINKS     CAS: 1404-93-9
            PubChem: 7847989
            ChEBI: 9932
            LigandBox: D00926
            NIKKAJI: J480.230F
ATOM        102
            1   X   Cl   50.3279  -23.5014
            2   C1y C    39.5722  -29.5878
            3   C1x C    39.5115  -28.2456
            4   O2x O    40.7243  -30.2558
            5   C1z C    40.7427  -27.5938
            6   C1y C    41.8857  -29.6039
            7   C1y C    41.8949  -28.2617
            8   C1a C    39.8150  -26.5077
            9   N1a N    41.7058  -26.5208
            10  C1a C    43.0453  -30.2719
            11  O1a O    43.0637  -27.6100
            12  C8y C    37.3497  -25.3159
            13  C8y C    38.5062  -24.6485
            14  C8y C    36.1926  -24.6558
            15  O2a O    37.3580  -26.6508
            16  C8x C    38.4989  -23.3064
            17  O2x O    39.6557  -25.3086
            18  C8x C    36.1853  -23.3212
            19  O2x O    35.0286  -25.3086
            20  C1y C    36.1979  -28.4156
            21  C8y C    37.3348  -22.6391
            22  C8y C    40.8199  -24.6411
            23  C8y C    33.8643  -24.6485
            24  C1y C    36.1979  -29.7576
            25  O2x O    35.0339  -27.7483
            26  C1y C    37.2975  -20.5243
            27  C8y C    40.8199  -23.3064
            28  C8x C    41.9767  -25.3011
            29  C8y C    32.7076  -25.3086
            30  C8x C    33.8569  -23.3064
            31  C1y C    35.0486  -30.4401
            32  C1y C    33.8696  -28.4304
            33  C5x C    38.4469  -19.8494
            34  N1x N    36.1483  -19.8567
            35  C8x C    41.9767  -22.6315
            36  X   Cl   39.6557  -22.6242
            37  C8x C    43.1261  -24.6411
            38  C8x C    31.5506  -24.6558
            39  X   Cl   32.7000  -26.6435
            40  C8x C    32.6927  -22.6391
            41  C1y C    33.8768  -29.7800
            42  O1a O    35.0412  -31.7673
            43  N1x N    39.6112  -20.5243
            44  O5x O    38.4396  -18.5147
            45  C5x C    34.9913  -20.5316
            46  C8y C    43.1261  -23.3064
            47  C8y C    31.5434  -23.3212
            48  O1a O    32.7126  -30.4326
            49  C1y C    40.8305  -19.8494
            50  C1y C    33.8347  -19.8643
            51  O5x O    34.9841  -21.8664
            52  C1y C    44.2755  -22.6242
            53  C1y C    30.3790  -22.6391
            54  C8y C    40.7679  -18.5147
            55  C5x C    41.9174  -20.5167
            56  N1x N    32.6778  -20.5392
            57  C1y C    44.2680  -20.5243
            58  O1a O    45.4323  -23.2991
            59  C1y C    30.3716  -20.5465
            60  O1a O    29.2149  -23.3064
            61  C8x C    41.9249  -17.8472
            62  C8x C    39.6039  -17.8472
            63  N1x N    43.0740  -19.8419
            64  C5x C    31.5285  -19.8716
            65  C5x C    45.4250  -19.8494
            66  N1b N    29.2075  -19.8791
            67  C8y C    41.9249  -16.5051
            68  C8x C    39.6039  -16.5124
            69  O5x O    31.5909  -18.5369
            70  N1x N    45.4175  -18.5147
            71  O5x O    46.5816  -20.5243
            72  C5a C    28.0507  -20.5392
            73  C8y C    43.0889  -15.8524
            74  C8y C    40.7605  -15.8375
            75  C1y C    44.2531  -17.8472
            76  C1c C    26.8938  -19.8716
            77  O5a O    28.0433  -21.8737
            78  C8y C    44.2458  -16.5124
            79  C8y C    43.0816  -14.5104
            80  C6a C    46.4927  -16.5644
            81  C1b C    26.8865  -18.5369
            82  N1b N    25.7296  -20.5316
            83  C8x C    45.4026  -15.8375
            84  C8x C    44.2310  -13.8355
            85  O1a O    41.9174  -13.8355
            86  C8y C    45.3953  -14.4955
            87  O1a O    46.5445  -13.8134
            88  O5x O    41.9208  -21.8830
            89  O1a O    40.7552  -14.4429
            90  O6a O    47.6827  -17.2570
            91  O6a O    46.4972  -15.2008
            92  C1a C    25.7267  -21.8829
            93  C1c C    25.7012  -17.8621
            94  C1a C    24.4841  -18.5745
            95  C1a C    25.6926  -16.5097
            96  C1b C    33.8310  -17.6810
            97  C5a C    35.0048  -16.9989
            98  N1a N    36.1772  -17.6715
            99  O5a O    35.0011  -15.6143
            100 C1b C    32.6764  -27.7509
            101 O1a O    31.5141  -28.4312
            102 O2a O    37.8151  -30.4432
BOND        110
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     5   8 1 #Up
            7     5   9 1 #Down
            8     6  10 1 #Down
            9     7  11 1 #Down
            10    6   7 1
            11   12  13 1
            12   12  14 2
            13   12  15 1
            14   13  16 2
            15   13  17 1
            16   14  18 1
            17   14  19 1
            18   20  15 1 #Up
            19   16  21 1
            20   17  22 1
            21   19  23 1
            22   20  24 1
            23   20  25 1
            24   21  26 1
            25   22  27 1
            26   22  28 2
            27   23  29 1
            28   23  30 2
            29   24  31 1
            30   25  32 1
            31   26  33 1
            32   26  34 1 #Up
            33   27  35 2
            34   27  36 1
            35   28  37 1
            36   29  38 2
            37   29  39 1
            38   30  40 1
            39   31  41 1
            40   31  42 1 #Up
            41   33  43 1
            42   33  44 2
            43   34  45 1
            44   35  46 1
            45   38  47 1
            46   41  48 1 #Down
            47   43  49 1
            48   45  50 1
            49   45  51 2
            50   46  52 1
            51   47  53 1
            52   49  54 1
            53   49  55 1 #Down
            54   50  56 1
            55   52  57 1
            56   52  58 1 #Down
            57   53  59 1
            58   53  60 1 #Up
            59   54  61 1
            60   54  62 2
            61   55  63 1
            62   56  64 1
            63   57  65 1
            64   59  66 1 #Up
            65   61  67 2
            66   62  68 1
            67   64  69 2
            68   65  70 1
            69   65  71 2
            70   66  72 1
            71   67  73 1
            72   67  74 1
            73   70  75 1
            74   72  76 1
            75   72  77 2
            76   73  78 2
            77   73  79 1
            78   75  80 1 #Down
            79   76  81 1
            80   76  82 1 #Down
            81   78  83 1
            82   79  84 2
            83   79  85 1
            84   83  86 2
            85   86  87 1
            86   18  21 2
            87   32  41 1
            88   37  46 2
            89   40  47 2
            90   57  63 1 #Down
            91   59  64 1 #Down
            92   68  74 2
            93   75  78 1
            94   84  86 1
            95   55  88 2
            96   74  89 1
            97   80  90 1
            98   80  91 2
            99   82  92 1
            100  81  93 1
            101  93  94 1
            102  93  95 1
            103  50  96 1 #Up
            104  96  97 1
            105  97  98 1
            106  97  99 2
            107  32 100 1 #Up
            108 100 101 1
            109  24 102 1 #Down
            110   2 102 1 #Up
///
ENTRY       D00927                      Drug
NAME        Bacampicillin hydrochloride (JP18/USAN);
            Spectrobid (TN)
FORMULA     C21H27N3O7S. HCl
EXACT_MASS  501.1336
MOL_WEIGHT  501.9809
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C08123
            Therapeutic category: 6131
            ATC code: J01CA06
            Chemical structure group: DG00522
            Product (DG00522): D00927<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 37661-08-8
            PubChem: 7847990
            ChEBI: 2969
            LigandBox: D00927
            NIKKAJI: J262.985B
ATOM        33
            1   C1y C    12.6449  -17.5259
            2   C5x C    12.6449  -18.9303
            3   N1y N    14.0493  -18.9303
            4   C1y C    14.0493  -17.5259
            5   C1y C    15.3834  -19.3515
            6   C1z C    16.2259  -18.2280
            7   S2x S    15.3834  -17.1045
            8   C1a C    17.2091  -19.2111
            9   C1a C    17.2091  -17.2449
            10  C7a C    15.8749  -20.6856
            11  O7a O    17.2792  -20.6856
            12  O6a O    15.0322  -21.8090
            13  N1b N    11.4512  -16.8237
            14  C5a C    10.2575  -17.5259
            15  O5x O    11.4512  -19.6324
            16  O5a O    10.2575  -18.9303
            17  C1c C     9.0384  -16.8286
            18  C8y C     7.8464  -17.5236
            19  N1a N     9.0384  -15.4278
            20  C8x C     6.6332  -16.8232
            21  C8x C     5.4201  -17.5236
            22  C8x C     5.4201  -18.9244
            23  C8x C     6.6332  -19.6248
            24  C8x C     7.8464  -18.9244
            25  C1c C    17.9969  -21.9284
            26  O7a O    19.3899  -21.9281
            27  C1a C    17.3033  -23.1300
            28  C7a C    20.0975  -20.7019
            29  O7a O    21.4899  -20.7018
            30  O6a O    19.4032  -19.5000
            31  C1b C    22.1819  -19.5029
            32  C1a C    23.5897  -19.5027
            33  X   Cl   21.7700  -17.3600
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
///
ENTRY       D00928                      Drug
NAME        Nafcillin sodium (USP);
            Nafcillin sodium monohydrate;
            Unipen (TN)
FORMULA     C21H21N2O5S. Na. H2O
EXACT_MASS  454.1175
MOL_WEIGHT  454.4719
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      ATC code: J01CF06
            Chemical structure group: DG00544
            Product (DG00544): D00928<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 7177-50-6
            PubChem: 7847991
            LigandBox: D00928
            NIKKAJI: J1.591.907H
ATOM        31
            1   C1y C    12.9493  -12.7967
            2   C5x C    12.9493  -14.1867
            3   N1y N    14.3393  -14.1867
            4   C1y C    14.3393  -12.7967
            5   C1y C    15.6598  -14.6036
            6   C1z C    16.4938  -13.4916
            7   S2x S    15.6598  -12.3797
            8   C1a C    17.4668  -14.4647
            9   C1a C    17.4668  -12.5187
            10  C6a C    16.1463  -15.9937
            11  O6a O    17.5362  -15.9937 #-
            12  O6a O    15.3123  -17.1057
            13  N1b N    11.7679  -12.1017
            14  C5a C    10.5863  -12.7967
            15  O5x O    11.7679  -14.8817
            16  O5a O    10.5863  -14.1867
            17  C8y C     9.3354  -12.1017
            18  C8y C     9.3354  -10.7118
            19  C8x C     8.1229  -10.0118
            20  C8x C     6.9105  -10.7118
            21  C8y C     6.9105  -12.1017
            22  C8y C     8.1229  -12.8017
            23  C8x C     5.6981  -12.8017
            24  C8x C     5.6981  -14.2017
            25  C8x C     6.9105  -14.9017
            26  C8x C     8.1229  -14.2017
            27  O2a O    10.5294  -10.0222
            28  C1b C    10.5294   -8.6222
            29  C1a C    11.7247   -7.9316
            30  Z   Na   19.1347  -16.0631 #+
            31  O0  O    22.5627  -13.7401
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   22  26 1
            30   18  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       D00929                      Drug
NAME        Oxacillin sodium (JAN/USP);
            Oxacillin sodium hydrate;
            Bactocill (TN)
FORMULA     C19H18N3O5S. Na. H2O
EXACT_MASS  441.0971
MOL_WEIGHT  441.4334
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      ATC code: J01CF04
            Chemical structure group: DG00542
            Product (DG00542): D00929<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 7240-38-2
            PubChem: 7847992
            ChEBI: 7810
            LigandBox: D00929
            NIKKAJI: J1.591.922A
ATOM        30
            1   C1y C    27.5667  -14.8899
            2   C5x C    27.5667  -16.2792
            3   N1y N    28.9560  -16.2792
            4   C1y C    28.9560  -14.8899
            5   C1y C    30.2759  -16.6960
            6   C1z C    31.1096  -15.5845
            7   S2x S    30.2759  -14.4731
            8   C1a C    32.0821  -16.5571
            9   C1a C    32.0821  -14.6120
            10  C6a C    30.7622  -18.0854
            11  O6a O    32.1515  -18.0854 #-
            12  O6a O    29.9286  -19.1969
            13  N1b N    26.3858  -14.1952
            14  C5a C    25.2048  -14.8899
            15  O5x O    26.3858  -16.9739
            16  O5a O    25.2048  -16.2792
            17  C8y C    23.9544  -14.1952
            18  C8y C    23.9544  -12.8059
            19  O2x O    22.6330  -12.3765
            20  N5x N    21.8164  -13.5005
            21  C8y C    22.6330  -14.6246
            22  C1a C    25.0784  -11.9892
            23  C8y C    22.6330  -16.0504
            24  C8x C    21.3820  -16.7729
            25  C8x C    21.3822  -18.1987
            26  C8x C    22.6171  -18.9114
            27  C8x C    23.8680  -18.1889
            28  C8x C    23.8678  -16.7631
            29  Z   Na   33.7493  -18.1548 #+
            30  O0  O    34.0271  -19.9610
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D00930                      Drug
NAME        Paricalcitol (JAN/USP/INN);
            Zemplar (TN)
FORMULA     C27H44O3
EXACT_MASS  416.329
MOL_WEIGHT  416.6365
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
REMARK      Same as: C08127
            ATC code: H05BX02
            Product: D00930<US>
EFFICACY    Antihyperparathyroidism, Vitamin D receptor agonist
  DISEASE   Secondary hyperparathyroidism [DS:H01699]
COMMENT     Vitamin D analog
            Treatment of osteodystrophy (for the reduction of parathyroid hormone levels)
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 131918-61-1
            PubChem: 7847993
            ChEBI: 7931
            LigandBox: D00930
ATOM        30
            1   C1x C    14.1400  -22.7500
            2   C1x C    14.1400  -24.1500
            3   C2y C    15.3524  -24.8500
            4   C1y C    16.5649  -24.1500
            5   C1z C    16.5649  -22.7500
            6   C1x C    15.3524  -22.0500
            7   C1x C    17.8964  -24.5826
            8   C1x C    18.7193  -23.4500
            9   C1y C    17.8964  -22.3174
            10  C1a C    16.5649  -21.3500
            11  C2b C    15.3524  -26.2498
            12  C2b C    14.1232  -26.9597
            13  C2y C    14.1234  -28.3499
            14  C1x C    12.9235  -29.0430
            15  C1y C    12.9238  -30.4430
            16  C1x C    14.1364  -31.1427
            17  C1y C    15.3363  -30.4496
            18  C1x C    15.3360  -29.0496
            19  O1a O    16.5443  -31.1468
            20  O1a O    11.7284  -31.1338
            21  C1c C    18.3275  -20.9906
            22  C2b C    19.7275  -20.9906
            23  C1a C    17.5135  -19.8700
            24  C2b C    20.4266  -19.7799
            25  C1c C    21.8397  -19.7797
            26  C1a C    22.5533  -21.0147
            27  C1d C    22.5265  -18.5899
            28  O1a O    23.9397  -18.5895
            29  C1a C    21.8427  -17.4060
            30  C1a C    23.2432  -19.8306
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   17  19 1 #Up
            22   15  20 1 #Down
            23    9  21 1
            24   21  22 1
            25   21  23 1 #Down
            26   22  24 2
            27   24  25 1
            28   25  26 1 #Up
            29   25  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
///
ENTRY       D00931                      Drug
NAME        Calcium acetate (USP);
            Phoslo (TN)
FORMULA     (C2H3O2)2. Ca
EXACT_MASS  157.9892
MOL_WEIGHT  158.166
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: V03AE07
            Chemical structure group: DG01299
            Product (DG01299): D00931<US>
EFFICACY    Antihyperphosphatemic
INTERACTION  
DBLINKS     CAS: 62-54-4
            PubChem: 7847994
            ChEBI: 3310
            LigandBox: D00931
            NIKKAJI: J4.823B
ATOM        9
            1   C6a C    23.3170  -13.3346
            2   C1a C    22.1065  -14.0387
            3   O6a O    23.3111  -11.9321
            4   O6a O    24.5272  -14.0387 #-
            5   Z   Ca   27.5429  -13.1261 #2+
            6   C6a C    23.3170  -13.3346
            7   C1a C    22.1065  -14.0387
            8   O6a O    23.3111  -11.9321
            9   O6a O    24.5272  -14.0387 #-
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     6   7 1
            5     6   8 2
            6     6   9 1
BRACKET     1    20.0900  -14.9100   20.0900  -11.1300
            1    25.4100  -11.1300   25.4100  -14.9100
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1    6   7   8   9
///
ENTRY       D00932                      Drug
NAME        Calcium carbonate (USP);
            Precipitated calcium carbonate (JP18);
            Calcium carbonate, precipitated (JAN);
            Cal-sup (TN)
FORMULA     CO3. Ca
EXACT_MASS  99.9473
MOL_WEIGHT  100.0869
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01980  Calcium
REMARK      Same as: C08129
            Therapeutic category: 2190 2344
            ATC code: A02AC01 A12AA04
            Product: D00932<JP>
            Product (mixture): D08704<JP> D08708<JP>
EFFICACY    Antacid, Antihyperphosphatemic
COMMENT     Component of Sulcain powder (TN)
INTERACTION  
DBLINKS     CAS: 471-34-1
            PubChem: 7847995
            ChEBI: 3311
            LigandBox: D00932
            NIKKAJI: J404I
ATOM        5
            1   C6a C    15.2438  -14.4029
            2   O6a O    15.2438  -13.0054
            3   O6a O    14.0268  -15.1016 #-
            4   O6a O    16.4492  -15.1133 #-
            5   Z   Ca   18.8366  -15.5326 #2+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       D00933                      Drug
NAME        Calcium citrate (USP);
            Calcium citrate tetrahydrate;
            Citracal (TN)
FORMULA     (C6H5O7)2. 3Ca. 4H2O
EXACT_MASS  569.9371
MOL_WEIGHT  570.4945
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA13
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 5785-44-4
            PubChem: 7847996
            LigandBox: D00933
ATOM        33
            1   C1d C    12.3042  -14.3424
            2   C1b C    11.0908  -15.0423
            3   C1b C    13.5174  -15.0366
            4   C6a C    12.9982  -13.1292
            5   O1a O    11.5985  -13.1234
            6   C6a C     9.8836  -14.3483
            7   C6a C    13.5174  -16.4306
            8   O6a O    14.3982  -13.1292
            9   O6a O    12.2866  -11.9101 #-
            10  O6a O     9.8776  -12.9483
            11  O6a O     8.6761  -15.0483 #-
            12  O6a O    12.2983  -17.1248
            13  O6a O    14.7248  -17.1365 #-
            14  Z   Ca   18.5462  -14.9495 #2+
            15  O0  O    23.6989  -14.8065
            16  C1d C    12.3042  -14.3424
            17  C1b C    11.0908  -15.0423
            18  C6a C     9.8836  -14.3483
            19  O6a O     9.8776  -12.9483
            20  O6a O     8.6761  -15.0483 #-
            21  C1b C    13.5174  -15.0366
            22  C6a C    13.5174  -16.4306
            23  O6a O    12.2983  -17.1248
            24  O6a O    14.7248  -17.1365 #-
            25  C6a C    12.9982  -13.1292
            26  O6a O    14.3982  -13.1292
            27  O6a O    12.2866  -11.9101 #-
            28  O1a O    11.5985  -13.1234
            29  Z   Ca   18.5462  -14.9495 #2+
            30  Z   Ca   18.5462  -14.9495 #2+
            31  O0  O    23.6989  -14.8065
            32  O0  O    23.6989  -14.8065
            33  O0  O    23.6989  -14.8065
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   16  17 1
            14   16  21 1
            15   16  25 1
            16   16  28 1
            17   17  18 1
            18   21  22 1
            19   25  26 2
            20   25  27 1
            21   18  19 2
            22   18  20 1
            23   22  23 2
            24   22  24 1
BRACKET     1     7.9100  -18.2000    7.9100  -10.4300
            1    15.8900  -10.4300   15.8900  -18.2000
            1  2
  ORIGINAL  1    1   2   6  10  11   3   7  12  13   4   8   9   5
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28
            2    17.7100  -16.0300   17.7100  -13.5100
            2    20.3700  -13.5100   20.3700  -16.0300
            2  3
  ORIGINAL  2   14
  REPEAT    2   29  30
            3    22.0500  -15.8200   22.0500  -13.7200
            3    24.4300  -13.7200   24.4300  -15.8200
            3  4
  ORIGINAL  3   15
  REPEAT    3   31  32  33
///
ENTRY       D00934                      Drug
NAME        Calcium gluceptate (USP);
            Calcium glucoheptonate (INN);
            Calcium gluceptate (TN)
FORMULA     (C7H13O8)2. Ca
EXACT_MASS  490.0847
MOL_WEIGHT  490.4246
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA10
            Chemical structure group: DG02889
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 29039-00-7
            PubChem: 7847997
            ChEBI: 3314
            LigandBox: D00934
            NIKKAJI: J306.709B
ATOM        31
            1   C1c C    22.6100  -17.0800
            2   C1c C    23.8700  -16.3800
            3   C1c C    21.4200  -16.3800
            4   O1a O    22.6100  -18.4800
            5   C1c C    25.0600  -17.0800
            6   O1a O    23.8000  -14.9800
            7   C1c C    20.1600  -17.0800
            8   O1a O    21.4200  -14.9800
            9   C6a C    26.2500  -16.3800
            10  O1a O    25.0600  -18.4800
            11  C1b C    18.9700  -16.3800
            12  O1a O    20.1600  -18.4800
            13  O6a O    26.2500  -14.9800
            14  O6a O    27.4400  -17.0800 #-
            15  O1a O    17.7800  -17.0100
            16  Z   Ca   30.0300  -17.3600 #2+
            17  C1c C    22.6100  -17.0800
            18  C1c C    23.8700  -16.3800
            19  C1c C    25.0600  -17.0800
            20  C6a C    26.2500  -16.3800
            21  O6a O    26.2500  -14.9800
            22  O6a O    27.4400  -17.0800 #-
            23  O1a O    25.0600  -18.4800
            24  O1a O    23.8000  -14.9800
            25  C1c C    21.4200  -16.3800
            26  C1c C    20.1600  -17.0800
            27  C1b C    18.9700  -16.3800
            28  O1a O    17.7800  -17.0100
            29  O1a O    20.1600  -18.4800
            30  O1a O    21.4200  -14.9800
            31  O1a O    22.6100  -18.4800
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 2
            13    9  14 1
            14   11  15 1
            15   17  18 1
            16   17  25 1
            17   17  31 1 #Up
            18   18  19 1
            19   18  24 1 #Up
            20   25  26 1
            21   25  30 1 #Up
            22   19  20 1
            23   19  23 1
            24   26  27 1
            25   26  29 1 #Down
            26   20  21 2
            27   20  22 1
            28   27  28 1
BRACKET     1    16.3800  -19.2500   16.3800  -13.2300
            1    28.4900  -13.2300   28.4900  -19.2500
            1  2
  ORIGINAL  1    1   2   5   9  13  14  10   6   3   7  11  15  12   8   4
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D00935                      Drug
NAME        Calcium gluconate (USP)
FORMULA     (C6H11O7)2. Ca
EXACT_MASS  430.0635
MOL_WEIGHT  430.3727
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Same as: C08133
            ATC code: A12AA03 D11AX03
            Chemical structure group: DG00135
            Product (DG00135): D05463<JP/US>
EFFICACY    Antihypocalcemia, Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 299-28-5
            PubChem: 7847998
            ChEBI: 3309
            LigandBox: D00935
            NIKKAJI: J2.984J
ATOM        27
            1   C1c C    14.6300   -6.0900
            2   C1c C    13.3700   -5.3900
            3   C1c C    15.8200   -5.3900
            4   O1a O    14.6300   -7.4900
            5   C1c C    12.1800   -6.0900
            6   O1a O    13.4400   -3.9900
            7   C1b C    17.0800   -6.0900
            8   O1a O    15.8200   -3.9900
            9   C6a C    10.9900   -5.3900
            10  O1a O    12.1800   -7.4900
            11  O1a O    18.2700   -5.3900
            12  O6a O    10.9900   -3.9900
            13  O6a O     9.8000   -6.0900 #-
            14  Z   Ca    6.4400   -5.9500 #2+
            15  C1c C    14.6300   -6.0900
            16  C1c C    13.3700   -5.3900
            17  C1c C    12.1800   -6.0900
            18  C6a C    10.9900   -5.3900
            19  O6a O    10.9900   -3.9900
            20  O6a O     9.8000   -6.0900 #-
            21  O1a O    12.1800   -7.4900
            22  O1a O    13.4400   -3.9900
            23  C1c C    15.8200   -5.3900
            24  C1b C    17.0800   -6.0900
            25  O1a O    18.2700   -5.3900
            26  O1a O    15.8200   -3.9900
            27  O1a O    14.6300   -7.4900
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 2
            12    9  13 1
            13   15  16 1
            14   15  23 1
            15   15  27 1 #Up
            16   16  17 1
            17   16  22 1 #Up
            18   23  24 1
            19   23  26 1 #Down
            20   17  18 1
            21   17  21 1 #Up
            22   24  25 1
            23   18  19 2
            24   18  20 1
BRACKET     1     9.0300   -8.4000    9.0300   -3.1500
            1    19.5300   -3.1500   19.5300   -8.4000
            1  2
  ORIGINAL  1    1   2   5   9  12  13  10   6   3   7  11   8   4
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D00936                      Drug
NAME        Calcium lactate (USP);
            Prequist powder (TN)
FORMULA     (C3H5O3)2. Ca. xH2O
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA05
            Chemical structure group: DG00136
            Product (DG00136): D02254<JP>
EFFICACY    Antihypocalcemia, Supplement (calcium)
COMMENT     x=5 [DR:D02254]
INTERACTION  
DBLINKS     CAS: 41372-22-9
            PubChem: 7847999
            LigandBox: D00936
            NIKKAJI: J244.492E
ATOM        14
            1   O0  O    32.0250  -17.8958
            2   C1c C    21.8295  -18.1689
            3   C6a C    23.0380  -17.4801
            4   C1a C    21.8235  -19.5760
            5   O1a O    20.6152  -17.4742
            6   O6a O    23.0321  -16.0790
            7   O6a O    24.2523  -18.1806 #-
            8   Z   Ca   27.1882  -18.0230 #2+
            9   C1c C    21.8295  -18.1689
            10  C6a C    23.0380  -17.4801
            11  O6a O    23.0321  -16.0790
            12  O6a O    24.2523  -18.1806 #-
            13  C1a C    21.8235  -19.5760
            14  O1a O    20.6152  -17.4742
BOND        10
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     9  10 1
            7     9  13 1
            8     9  14 1
            9    10  11 2
            10   10  12 1
BRACKET     1    30.1000  -18.9700   30.1000  -16.8700
            1    32.4800  -16.8700   32.4800  -18.9700
            1  x
  ORIGINAL  1    1
  REPEAT    1 
            2    18.7600  -20.7200   18.7600  -15.1900
            2    25.2700  -15.1900   25.2700  -20.7200
            2  2
  ORIGINAL  2    2   3   6   7   4   5
  REPEAT    2    9  10  11  12  13  14
///
ENTRY       D00937                      Drug
NAME        Calcium phosphate, dihydrate, dibasic (USP);
            Dibasic calcium phosphate hydrate (JP18);
            Dibasic calcium phosphate (TN);
            Calster (TN)
FORMULA     HPO4. 2H2O. Ca
EXACT_MASS  171.945
MOL_WEIGHT  172.0879
CLASS       Gastrointestinal agent
             DG01980  Calcium
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3216 3219
            ATC code: A12AA01
            Chemical structure group: DG00134
            Product (DG00134): D00937<JP>
EFFICACY    Supplement (calcium), Pharmaceutic aid (tablet base)
INTERACTION  
DBLINKS     CAS: 7789-77-7
            PubChem: 7848000
            ChEBI: 4496
            LigandBox: D00937
            NIKKAJI: J398.398F
ATOM        8
            1   P1b P    23.7300  -15.4700
            2   O1c O    23.7300  -14.0700
            3   O1c O    23.7300  -16.8700 #-
            4   O1c O    25.1766  -15.4700 #-
            5   O1c O    22.3766  -15.4700
            6   Z   Ca   27.3700  -15.5400 #2+
            7   O0  O    32.3400  -15.5400
            8   O0  O    32.3400  -15.5400
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    30.2400  -16.4500   30.2400  -14.5600
            1    33.0400  -14.5600   33.0400  -16.4500
            1  2
  ORIGINAL  1    7
  REPEAT    1    8
///
ENTRY       D00938                      Drug
NAME        Tricalcium phosphate;
            Posture (TN)
FORMULA     2PO4. 3Ca
EXACT_MASS  309.7946
MOL_WEIGHT  310.1767
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Same as: C08136
            ATC code: A12AA01
            Chemical structure group: DG00134
            Product (DG00134): D00937<JP>
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 7758-87-4
            PubChem: 7848001
            ChEBI: 9679
            LigandBox: D00938
            NIKKAJI: J203.596K J399.762F
ATOM        13
            1   P1b P    29.9096  -20.3499
            2   O1c O    29.9038  -18.9515
            3   O1c O    28.5112  -20.3440 #-
            4   O1c O    31.3082  -20.3499 #-
            5   O1c O    29.9038  -21.7543 #-
            6   Z   Ca   34.6845  -20.3831 #2+
            7   P1b P    29.9096  -20.3499
            8   O1c O    29.9038  -18.9515
            9   O1c O    28.5112  -20.3440 #-
            10  O1c O    31.3082  -20.3499 #-
            11  O1c O    29.9038  -21.7543 #-
            12  Z   Ca   34.6845  -20.3831 #2+
            13  Z   Ca   34.6845  -20.3831 #2+
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     7   8 2
            6     7   9 1
            7     7  10 1
            8     7  11 1
BRACKET     1    27.9300  -22.3300   27.9300  -18.3400
            1    31.9900  -18.3400   31.9900  -22.3300
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1    7   8   9  10  11
            2    33.8800  -21.0000   33.8800  -19.5300
            2    36.5400  -19.5300   36.5400  -21.0000
            2  3
  ORIGINAL  2    6
  REPEAT    2   12  13
///
ENTRY       D00939                      Drug
NAME        Alendronate sodium (USP);
            Alendronate sodium hydrate (JP18);
            Binosto (TN);
            Fosamax (TN)
FORMULA     C4H12NO7P2. 3H2O. Na
EXACT_MASS  325.0304
MOL_WEIGHT  325.1237
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            ATC code: M05BA04
            Chemical structure group: DG00783
            Product (DG00783): D00939<JP/US>
            Product (mixture): D10841<US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Osteoporosis [DS:H01593]
            Glucocorticoid-induced osteoporosis [DS:H01709]
            Paget's disease of bone [DS:H00437]
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 121268-17-5
            PubChem: 7848002
            ChEBI: 2566
            LigandBox: D00939
            NIKKAJI: J1.639.609E J2.222.290B
ATOM        18
            1   O0  O    29.9425  -25.6767
            2   Z   Na   26.3872  -22.7066 #+
            3   P1b P    22.2600  -24.5000
            4   C1d C    23.5900  -24.5000
            5   C1b C    23.5900  -22.6100
            6   O1a O    23.5900  -25.8300
            7   P1b P    24.9900  -24.5000
            8   O1c O    26.3200  -24.5000 #-
            9   O1c O    20.8600  -24.5000
            10  O1c O    22.2600  -23.1000
            11  O1c O    24.9900  -23.1000
            12  C1b C    24.7800  -21.9800
            13  C1b C    24.7800  -20.5800
            14  N1a N    25.9700  -19.8800
            15  O1c O    22.2600  -25.8300
            16  O1c O    24.9900  -25.8300
            17  O0  O    29.9425  -25.6767
            18  O0  O    29.9425  -25.6767
BOND        13
            1     3   4 1
            2     4   5 1
            3     4   6 1
            4     4   7 1
            5     7   8 1
            6     3   9 1
            7     3  10 2
            8     7  11 2
            9     5  12 1
            10   12  13 1
            11   13  14 1
            12    3  15 1
            13    7  16 1
BRACKET     1    28.2800  -26.7400   28.2800  -24.7800
            1    30.3100  -24.7800   30.3100  -26.7400
            1  3
  ORIGINAL  1    1
  REPEAT    1   17  18
///
ENTRY       D00940                      Drug
NAME        Gallium nitrate (USAN);
            Ganite (TN)
FORMULA     3NO3. 9H2O. Ga
EXACT_MASS  416.9841
MOL_WEIGHT  417.8752
EFFICACY    Regulator (calcium)
DBLINKS     CAS: 135886-70-3
            PubChem: 7848003
            LigandBox: D00940
ATOM        22
            1   Z   Ga   25.7108  -17.3262 #3+
            2   O0  O    36.9599  -17.2899
            3   N2b N    30.6760  -17.4865 #+
            4   O3a O    30.6701  -16.0890
            5   O3a O    32.0250  -18.1778 #-
            6   O3a O    29.3086  -18.2019 #-
            7   O0  O    36.9599  -17.2899
            8   O0  O    36.9599  -17.2899
            9   O0  O    36.9599  -17.2899
            10  O0  O    36.9599  -17.2899
            11  O0  O    36.9599  -17.2899
            12  O0  O    36.9599  -17.2899
            13  O0  O    36.9599  -17.2899
            14  O0  O    36.9599  -17.2899
            15  N2b N    30.6760  -17.4865 #+
            16  O3a O    30.6701  -16.0890
            17  O3a O    32.0250  -18.1778 #-
            18  O3a O    29.3086  -18.2019 #-
            19  N2b N    30.6760  -17.4865 #+
            20  O3a O    30.6701  -16.0890
            21  O3a O    32.0250  -18.1778 #-
            22  O3a O    29.3086  -18.2019 #-
BOND        9
            1     3   4 2
            2     3   5 1
            3     3   6 1
            4    15  16 2
            5    15  17 1
            6    15  18 1
            7    19  20 2
            8    19  21 1
            9    19  22 1
BRACKET     1    34.6500  -18.2000   34.6500  -16.3100
            1    37.7300  -16.3100   37.7300  -18.2000
            1  9
  ORIGINAL  1    2
  REPEAT    1    7   8   9  10  11  12  13  14
            2    28.7000  -18.8300   28.7000  -15.5400
            2    32.8300  -15.5400   32.8300  -18.8300
            2  3
  ORIGINAL  2    3   4   5   6
  REPEAT    2   15  16  17  18  19  20  21  22
///
ENTRY       D00941                      Drug
NAME        Pamidronate disodium (USP);
            Pamidronate disodium hydrate (JAN);
            Pamidronate disodium pentahydrate;
            Aredia (TN)
FORMULA     C3H9NO7P2. 5H2O. 2Na
EXACT_MASS  369.0178
MOL_WEIGHT  369.1095
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            ATC code: M05BA03
            Chemical structure group: DG00782
            Product (DG00782): D00941<JP/US>
EFFICACY    Antihypercalcemia, Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Paget's disease of bone [DS:H00437]
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 109552-15-0
            PubChem: 7848004
            ChEBI: 7904
            LigandBox: D00941
            NIKKAJI: J1.631.466H
ATOM        20
            1   Z   Na   19.9441  -25.8315 #+
            2   Z   Na   26.4457  -25.8885 #+
            3   O0  O    30.8700  -23.6600
            4   C1d C    23.5200  -23.5900
            5   P1b P    21.9800  -23.5900
            6   P1b P    25.2700  -23.5900
            7   C1b C    23.5200  -22.4700
            8   O1a O    23.5200  -24.9900
            9   O1c O    20.6500  -23.5900
            10  O1c O    21.9800  -24.9900 #-
            11  O1c O    21.9800  -22.1200
            12  O1c O    25.2700  -25.0600 #-
            13  O1c O    25.2700  -22.0500
            14  O1c O    26.6000  -23.5900
            15  C1b C    24.5000  -21.9800
            16  N1a N    24.5000  -20.5800
            17  O0  O    30.8700  -23.6600
            18  O0  O    30.8700  -23.6600
            19  O0  O    30.8700  -23.6600
            20  O0  O    30.8700  -23.6600
BOND        12
            1     4   5 1
            2     4   6 1
            3     4   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 1
            7     5  11 2
            8     6  12 1
            9     6  13 2
            10    6  14 1
            11    7  15 1
            12   15  16 1
BRACKET     1    28.8400  -24.7100   28.8400  -22.6800
            1    31.7100  -22.6800   31.7100  -24.7100
            1  5
  ORIGINAL  1    3
  REPEAT    1   17  18  19  20
///
ENTRY       D00942                      Drug
NAME        Risedronate sodium (USP);
            Actonel (TN)
FORMULA     C7H10NO7P2. Na
EXACT_MASS  304.983
MOL_WEIGHT  305.0941
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA07
            Chemical structure group: DG00786
            Product (DG00786): D00942<US> D03234<JP/US> D11570<US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Osteoporosis [DS:H01593]
            Glucocorticoid-induced osteoporosis [DS:H01709]
            Paget's disease of bone [DS:H00437]
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 115436-72-1
            PubChem: 7848005
            ChEBI: 8868
            LigandBox: D00942
            NIKKAJI: J1.208.205C
ATOM        18
            1   Z   Na   27.2473  -25.1833 #+
            2   C1d C    23.2400  -23.8700
            3   P1b P    24.4300  -24.5000
            4   P1b P    22.0500  -24.5000
            5   C1b C    23.2400  -22.5400
            6   C8y C    24.4300  -21.8400
            7   C8x C    25.5500  -22.5400
            8   N5x N    26.7400  -21.8400
            9   C8x C    26.7400  -20.4400
            10  C8x C    25.5500  -19.7400
            11  C8x C    24.4300  -20.4400
            12  O1c O    20.8600  -23.8700
            13  O1c O    22.0500  -25.9000
            14  O1c O    20.5100  -25.4800
            15  O1c O    25.5500  -23.8700
            16  O1c O    24.4300  -25.9000
            17  O1c O    25.5500  -25.2000 #-
            18  O1a O    23.2400  -25.2700
BOND        17
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    4  12 2
            12    4  13 1
            13    4  14 1
            14    3  15 2
            15    3  16 1
            16    3  17 1
            17    2  18 1
///
ENTRY       D00943                      Drug
NAME        Sodium fluoride (JAN/USP);
            Fluorinse (TN)
FORMULA     Na. F
EXACT_MASS  41.9882
MOL_WEIGHT  41.9882
REMARK      Same as: C08142
            Therapeutic category: 2790
            ATC code: A01AA01 A12CD01
            Product: D00943<JP>
EFFICACY    Dental caries prophylactic
  DISEASE   Dental caries [DS:H01331]
DBLINKS     CAS: 7681-49-4
            PubChem: 7848006
            ChEBI: 28741
            NIKKAJI: J44.030B
ATOM        2
            1   Z   Na   25.7938  -18.1586 #+
            2   X   F    28.1062  -18.1714 #-
BOND        0
///
ENTRY       D00944                      Drug
NAME        Metformin hydrochloride (JP18/USP);
            Glucophage (TN)
FORMULA     C4H11N5. HCl
EXACT_MASS  165.0781
MOL_WEIGHT  165.6246
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
REMARK      Therapeutic category: 3962
            ATC code: A10BA02
            Chemical structure group: DG00113
            Product (DG00113): D00944<JP/US>
            Product (mixture): D09744<JP/US> D10253<JP/US> D10261<US> D10263<US> D10264<US> D10265<US> D10266<US> D10586<US> D10587<US> D10743<JP> D10752<US> D11067<US> D11109<JP> D11856<US>
EFFICACY    Antidiabetic, Hypoglycemic, AMP kinase activator
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Biguanide
TARGET      AMPK (PRKAA) [HSA:5562 5563] [KO:K07198]
INTERACTION  
DBLINKS     CAS: 1115-70-4
            PubChem: 7848007
            ChEBI: 6802
            LigandBox: D00944
            NIKKAJI: J237.891D
ATOM        10
            1   C2c C    25.2991  -19.3605
            2   N1b N    24.0935  -18.6673
            3   N1c N    26.5163  -18.6673
            4   N2a N    25.2991  -20.7640
            5   C2c C    22.8764  -19.3605
            6   C1a C    27.7278  -19.3605
            7   C1a C    26.5163  -17.2579
            8   N1a N    21.6649  -18.6673
            9   N2a N    22.8764  -20.7640
            10  X   Cl   31.1135  -18.2132
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
///
ENTRY       D00945                      Drug
NAME        Pioglitazone hydrochloride (JP18/USP);
            Actos (TN)
FORMULA     C19H20N2O3S. HCl
EXACT_MASS  392.0961
MOL_WEIGHT  392.8996
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Therapeutic category: 3969
            ATC code: A10BG03
            Chemical structure group: DG00117
            Product (DG00117): D00945<JP/US>
            Product (mixture): D09744<JP/US> D09848<JP/US> D10159<JP/US>
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 112529-15-4
            PubChem: 7848008
            ChEBI: 8229
            LigandBox: D00945
            NIKKAJI: J1.892.976G
ATOM        26
            1   C1y C    36.4918  -16.3605
            2   C1b C    35.2747  -15.6584
            3   C5x C    36.5002  -17.7636
            4   S2x S    37.8328  -15.9323
            5   C8y C    34.0636  -16.3605
            6   N1x N    37.8315  -18.1968
            7   O5x O    35.3724  -18.5929
            8   C5x C    38.6556  -17.0654
            9   C8x C    32.8527  -15.6584
            10  C8x C    34.0636  -17.7589
            11  O5x O    40.0558  -17.0643
            12  C8x C    31.6415  -16.3605
            13  C8x C    32.8527  -18.4610
            14  C8y C    31.6415  -17.7589
            15  O2a O    30.4304  -18.4610
            16  C1b C    29.2134  -17.7589
            17  C1b C    28.0023  -18.4610
            18  C8y C    26.7911  -17.7589
            19  C8x C    26.7911  -16.3664
            20  N5x N    25.5800  -18.4668
            21  C8x C    25.5800  -15.6701
            22  C8x C    24.3689  -17.7647
            23  C8y C    24.3689  -16.3664
            24  C1b C    23.1580  -15.6701
            25  C1a C    21.9409  -16.3664
            26  X   Cl   42.2119  -18.3454
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   8 1
            26   13  14 1
            27   22  23 1
///
ENTRY       D00946                      Drug
NAME        Diethylstilbestrol diphosphate (USP);
            Fosfestrol (JAN/INN);
            Stilphostrol (TN)
FORMULA     C18H22O8P2
EXACT_MASS  428.079
MOL_WEIGHT  428.31
CLASS       Hormonal agent
             DG01584  Estrogen receptor agonist
REMARK      Same as: C08145
            ATC code: G03CB02 G03CC05 L02AA01 L02AA04
            Chemical structure group: DG00466
EFFICACY    Antineoplastic, Estrogen receptor agonist
COMMENT     Active form of prodrug: Diethylstilbestrol [DR:D00577]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 522-40-7
            PubChem: 7848009
            ChEBI: 4532
            LigandBox: D00946
            NIKKAJI: J6.623K
ATOM        28
            1   C2c C    17.1859  -16.2286
            2   C2c C    17.1976  -17.6216
            3   C8y C    15.9677  -15.5350
            4   C1b C    18.3983  -15.5234
            5   C8y C    18.4099  -18.3211
            6   C1b C    15.9909  -18.3211
            7   C8x C    14.7553  -16.2286
            8   C8x C    15.9677  -14.1301
            9   C1a C    19.6109  -16.2169
            10  C8x C    18.4099  -19.7201
            11  C8x C    19.6225  -17.6159
            12  C1a C    14.7786  -17.6275
            13  C8x C    13.5428  -15.5350
            14  C8x C    14.7553  -13.4248
            15  C8x C    19.6283  -20.4196
            16  C8x C    20.8408  -18.3153
            17  C8y C    13.5428  -14.1301
            18  C8y C    20.8408  -19.7143
            19  O2b O    12.3244  -13.4248
            20  O2b O    22.0531  -20.4196
            21  P1b P    11.1121  -14.1184
            22  P1b P    23.2539  -19.7143
            23  O1c O     9.9007  -14.8178
            24  O1c O    10.4203  -12.9147
            25  O1c O    11.8144  -15.3404
            26  O1c O    24.4654  -19.0149
            27  O1c O    22.5627  -18.5267
            28  O1c O    23.9699  -20.9445
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   14  17 1
            23   16  18 1
            24   21  23 2
            25   21  24 1
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   22  28 1
///
ENTRY       D00947                      Drug
NAME        Linezolid (JAN/USAN/INN);
            Zyvox (TN)
  ABBR      LZD
FORMULA     C16H20FN3O4
EXACT_MASS  337.1438
MOL_WEIGHT  337.3461
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      Same as: C08146
            Therapeutic category: 6249
            ATC code: J01XX08
            Product: D00947<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Vancomycin-Resistant Enterococcus faecium infection [DS:H00340]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 165800-03-3
            PubChem: 7848010
            ChEBI: 181548 63607
            PDB-CCD: ZLD
            LigandBox: D00947
            NIKKAJI: J709.722K
ATOM        24
            1   C8x C    18.4100  -19.7400
            2   C8y C    18.4100  -18.3400
            3   C8y C    17.1500  -17.6400
            4   C8x C    15.9600  -18.3400
            5   C8y C    15.9600  -19.7400
            6   C8x C    17.1500  -20.4400
            7   N1y N    19.6000  -17.6400
            8   C1x C    20.7900  -18.3400
            9   C1x C    22.0500  -17.6400
            10  O2x O    22.0500  -16.2400
            11  C1x C    20.7900  -15.5400
            12  C1x C    19.6000  -16.2400
            13  X   F    17.1500  -16.2400
            14  N1y N    14.7000  -20.4400
            15  C1x C    13.3826  -19.9663
            16  C1y C    12.5634  -21.0931
            17  O7x O    13.3514  -22.2462
            18  C7x C    14.6895  -21.8347
            19  O6a O    15.7753  -22.7458
            20  C1b C    11.1300  -21.0728
            21  N1b N    10.4461  -19.8484
            22  C5a C     9.0310  -19.8980
            23  C1a C     8.2805  -18.6975
            24  O5a O     8.3810  -21.1205
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   18  19 2
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
///
ENTRY       D00948                      Drug
NAME        Estropipate (USP);
            Piperazine estrone sulfate;
            Ogen (TN)
FORMULA     C18H22O5S. C4H10N2
EXACT_MASS  436.2032
MOL_WEIGHT  436.5649
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA07 G03CC04
            Chemical structure group: DG00464
EFFICACY    Antihypoestrogenism, Osteoporosis agent, Estrogen receptor agonist
COMMENT     Components: Estrone 3-sulfate [CPD:C02538], Piperazine [DR:D00807]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 7280-37-7
            PubChem: 7848011
            ChEBI: 4873
            LigandBox: D00948
            NIKKAJI: J220.353G
ATOM        30
            1   C1y C    21.6300  -17.8902
            2   C1y C    20.4529  -17.2027
            3   C1y C    22.8128  -17.2260
            4   C1x C    21.6300  -19.2537
            5   C8y C    19.2643  -17.8786
            6   C1x C    20.4645  -15.8392
            7   C1z C    22.8185  -15.8566
            8   C1x C    25.1841  -17.2377
            9   C1x C    20.4412  -19.9296
            10  C8y C    19.2584  -19.2420
            11  C8x C    18.0873  -17.1968
            12  C1x C    21.6474  -15.1691
            13  C5x C    24.0130  -15.1808
            14  C1x C    25.1900  -15.8683
            15  C8x C    18.0873  -19.9296
            16  C8x C    16.8987  -17.8786
            17  O5x O    24.0072  -13.7999
            18  C8y C    16.8987  -19.2420
            19  O2a O    15.7159  -19.9296
            20  S4a S    14.5447  -19.2420
            21  O1d O    15.5060  -18.2748
            22  O1d O    13.5716  -18.2748
            23  O1d O    13.5716  -20.2092
            24  C1a C    22.8185  -14.4566
            25  C1x C    27.5614  -15.7169
            26  C1x C    27.5614  -17.1270
            27  N1x N    28.7735  -15.0234
            28  N1x N    28.7735  -17.8262
            29  C1x C    29.9853  -15.7169
            30  C1x C    29.9853  -17.1270
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 2
            22   20  23 1
            23    7  12 1
            24    9  10 1
            25   13  14 1
            26   16  18 1
            27    7  24 1 #Up
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   27  29 1
            32   28  30 1
            33   29  30 1
///
ENTRY       D00949                      Drug
NAME        Hydroxyprogesterone caproate (JAN/USP/INN);
            Delalutin (TN);
            Hylutin (TN);
            Makena (TN)
FORMULA     C27H40O4
EXACT_MASS  428.2927
MOL_WEIGHT  428.6041
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C08148
            Therapeutic category: 2477
            ATC code: G03DA03
            Chemical structure group: DG00467
            Product (DG00467): D00949<JP/US>
            Product (mixture): D04465<JP>
EFFICACY    Menstruation disorder agent, Progesterone receptor agonist
COMMENT     Component of EP Hormone (TN), Lutes (TN)
            Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 630-56-8
            PubChem: 7848012
            ChEBI: 5812
            LigandBox: D00949
            NIKKAJI: J6.891H
ATOM        31
            1   C1x C    16.3800  -29.1900
            2   C5x C    16.3800  -30.5900
            3   C2x C    17.5700  -31.2200
            4   C2y C    18.7600  -30.5900
            5   C1z C    18.7600  -29.1900
            6   C1x C    17.5700  -28.4900
            7   C1x C    19.9500  -31.2200
            8   C1x C    21.2100  -30.5900
            9   C1y C    21.2100  -29.1900
            10  C1y C    19.9500  -28.4900
            11  C1y C    22.4000  -28.4900
            12  C1z C    22.4000  -27.0900
            13  C1x C    21.2100  -26.3900
            14  C1x C    19.9500  -27.0900
            15  O5x O    15.1900  -31.2200
            16  C1a C    18.7600  -27.7900
            17  C1a C    22.4000  -25.6900
            18  C1x C    24.8500  -28.4900
            19  C1x C    24.8500  -27.0900
            20  C1z C    23.5900  -26.3900
            21  C5a C    23.5900  -24.9900
            22  O5a O    22.4000  -24.2900
            23  C1a C    24.7800  -24.2900
            24  O7a O    24.7800  -25.6900
            25  C7a C    25.9700  -26.3900
            26  C1b C    27.1600  -25.6900
            27  O6a O    25.9700  -27.7900
            28  C1b C    28.3500  -26.3900
            29  C1b C    29.5400  -25.6900
            30  C1b C    30.7300  -26.3900
            31  C1a C    31.9200  -25.6900
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   20  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       D00950                      Drug
NAME        Levonorgestrel (JAN/USP/INN);
            Mirena (TN);
            Norplant (TN);
            Skyla (TN)
FORMULA     C21H28O2
EXACT_MASS  312.2089
MOL_WEIGHT  312.4458
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C08149
            Therapeutic category: 2529 2549
            ATC code: G03AC03 G03AD01
            Product: D00950<JP/US>
            Product (mixture): D04482<JP/US> D09187<JP/US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 797-63-7
            PubChem: 7848013
            ChEBI: 6443
            PDB-CCD: NOG
            LigandBox: D00950
            NIKKAJI: J7.097A
ATOM        23
            1   C1x C     5.3900  -17.3600
            2   C5x C     5.3900  -18.7600
            3   C2x C     6.6024  -19.4600
            4   C2y C     7.8149  -18.7600
            5   C1y C     7.8149  -17.3600
            6   C1x C     6.6024  -16.6600
            7   C1x C     9.0273  -19.4600
            8   C1x C    10.2397  -18.7600
            9   C1y C    10.2397  -17.3600
            10  C1y C     9.0273  -16.6600
            11  C1y C    11.4522  -16.6600
            12  C1z C    11.4522  -15.2600
            13  C1x C    10.2397  -14.5600
            14  C1x C     9.0273  -15.2600
            15  C1x C    13.8770  -16.6600
            16  C1x C    13.8770  -15.2600
            17  C1z C    12.6646  -14.5600
            18  O5x O     4.1776  -19.4600
            19  C1b C    11.4522  -13.8600
            20  O1a O    12.6646  -13.1600
            21  C3b C    13.8770  -13.8600
            22  C3a C    15.0895  -13.1600
            23  C1a C    10.2608  -13.1719
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
            26   19  23 1
///
ENTRY       D00951                      Drug
NAME        Medroxyprogesterone acetate (JP18/USP);
            Depo-provera (TN);
            Depo-subq provera 104 (TN);
            Provera (TN)
FORMULA     C24H34O4
EXACT_MASS  386.2457
MOL_WEIGHT  386.5244
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C08150
            Therapeutic category: 2478
            ATC code: G03AC06 G03DA02 L02AB02
            Chemical structure group: DG00458
            Product (DG00458): D00951<JP/US>
EFFICACY    Antineoplastic, Contraceptive, Progesterone receptor agonist
  DISEASE   Endometriosis [DS:H01639]
            Endometrial carcinoma [DS:H00026]
            Renal carcinoma [DS:H00021]
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 71-58-9
            PubChem: 7848014
            ChEBI: 6716
            LigandBox: D00951
            NIKKAJI: J5.247G
ATOM        28
            1   C1z C    28.1133  -17.0474
            2   C1z C    26.9252  -17.7172
            3   C1x C    29.2900  -17.7348
            4   O7a O    29.2900  -16.3485
            5   C5a C    28.1718  -15.6728
            6   C1y C    26.9192  -19.0861
            7   C1x C    25.7544  -17.0299
            8   C1a C    26.9778  -16.3485
            9   C1x C    29.2843  -19.0978
            10  C7a C    30.4782  -17.0299
            11  C1a C    26.9019  -14.9796
            12  O5a O    29.3543  -14.9738
            13  C1y C    25.7311  -19.7675
            14  C1x C    24.5603  -17.6998
            15  C1a C    31.6606  -16.3426
            16  O6a O    30.4724  -18.4045
            17  C1y C    24.5487  -19.0685
            18  C1x C    25.7311  -21.1364
            19  C1z C    23.3603  -19.7559
            20  C1y C    24.5370  -21.8238
            21  C2y C    23.3546  -21.1248
            22  C1x C    22.1781  -19.0628
            23  C1a C    23.3488  -18.3812
            24  C1a C    24.5953  -23.1868
            25  C2x C    22.1781  -21.8178
            26  C1x C    20.9840  -19.7559
            27  C5x C    20.9840  -21.1248
            28  O5x O    19.7957  -21.8062
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1
///
ENTRY       D00952                      Drug
NAME        Megestrol acetate (USP);
            Megace (TN)
FORMULA     C24H32O4
EXACT_MASS  384.2301
MOL_WEIGHT  384.5085
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C08151
            ATC code: G03AC05 G03DB02 L02AB01
            Chemical structure group: DG00457
            Product (DG00457): D00952<US>
EFFICACY    Antineoplastic, Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 595-33-5
            PubChem: 7848015
            ChEBI: 6723
            LigandBox: D00952
            NIKKAJI: J6.777F
ATOM        28
            1   C1z C    28.1137  -17.0472
            2   C1z C    26.9253  -17.7170
            3   C1x C    29.2906  -17.7287
            4   O7a O    29.2906  -16.3538
            5   C5a C    28.1722  -15.6723
            6   C1y C    26.9837  -19.0862
            7   C1x C    25.7544  -17.0296
            8   C1a C    26.9079  -16.3481
            9   C1x C    29.2789  -19.0978
            10  C7a C    30.4789  -17.0355
            11  C1a C    26.9020  -14.9789
            12  O5a O    29.2848  -14.9732
            13  C1y C    25.7311  -19.7677
            14  C1x C    24.5601  -17.6996
            15  C1a C    31.6616  -16.3481
            16  O6a O    30.4732  -18.4104
            17  C1y C    24.5484  -19.0686
            18  C2x C    25.7311  -21.1368
            19  C1z C    23.3599  -19.7503
            20  C2y C    24.5368  -21.8184
            21  C2y C    23.3542  -21.1252
            22  C1x C    22.1774  -19.0629
            23  C1a C    23.3484  -18.3812
            24  C1a C    24.5951  -23.1875
            25  C2x C    22.1774  -21.8184
            26  C1x C    20.9832  -19.7503
            27  C5x C    20.9832  -21.1252
            28  O5x O    19.7946  -21.8067
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1
///
ENTRY       D00953                      Drug
NAME        Norethindrone acetate (USP);
            Norethisterone acetate (JAN);
            Aygestin (TN)
FORMULA     C22H28O3
EXACT_MASS  340.2038
MOL_WEIGHT  340.4559
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C08152
            ATC code: G03AC01 G03DC02
            Chemical structure group: DG00456
            Product (DG00456): D00182<JP/US> D00953<US>
            Product (mixture): D04483<JP/US> D09188<JP/US> D12137<US> D12226<US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 51-98-9
            PubChem: 7848016
            ChEBI: 7628
            LigandBox: D00953
            NIKKAJI: J1.910K
ATOM        25
            1   C1z C    26.8820  -17.0674
            2   C1z C    28.0682  -16.3895
            3   C1y C    26.8705  -18.4405
            4   C1x C    25.7075  -16.3836
            5   C1a C    26.8762  -15.7000
            6   C1x C    29.2545  -17.0791
            7   O7a O    28.0567  -15.0162
            8   C3b C    29.2487  -15.7000
            9   C1y C    25.6842  -19.1184
            10  C1x C    29.2429  -18.3822
            11  C1x C    24.5155  -17.0557
            12  C7a C    28.0567  -13.6548
            13  C3a C    30.4292  -15.0105
            14  C1y C    24.5038  -18.4231
            15  C1x C    25.6842  -20.4917
            16  C1a C    29.2429  -12.9710
            17  O6a O    26.8762  -12.9769
            18  C1y C    23.3175  -19.1009
            19  C1x C    24.4921  -21.1696
            20  C2y C    23.3118  -20.4800
            21  C1x C    22.1371  -18.4172
            22  C2x C    22.1371  -21.1636
            23  C1x C    20.9508  -19.1009
            24  C5x C    20.9508  -20.4800
            25  O5x O    19.7588  -21.1579
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    7  12 1
            12    8  13 3
            13    9  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 2
            25    6  10 1
            26   11  14 1
            27   19  20 1
            28   23  24 1
///
ENTRY       D00954                      Drug
NAME        Norgestrel (JP18/USP/INN);
            Ovrette (TN)
FORMULA     C21H28O2
EXACT_MASS  312.2089
MOL_WEIGHT  312.4458
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C08153
            Product (mixture): D04463<JP/US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 6533-00-2
            PubChem: 7848017
            ChEBI: 6443 7630
            PDB-CCD: NOG
            LigandBox: D00954
            NIKKAJI: J369.045H J448.987J
ATOM        23
            1   C1z C    26.8454  -15.9774
            2   C1y C    26.8978  -17.3426
            3   C1z C    28.0297  -15.3006
            4   C1x C    25.6667  -15.2830
            5   C1b C    26.8337  -14.6121
            6   C1y C    25.6434  -18.0194
            7   C1x C    29.1908  -17.3658
            8   C1x C    29.2082  -16.0006
            9   C3b C    29.2082  -14.6179
            10  O1a O    28.0472  -13.7311
            11  C1x C    24.4066  -15.9598
            12  C1a C    25.6434  -13.9237
            13  C1y C    24.4649  -17.3250
            14  C1x C    25.6434  -19.3845
            15  C3a C    30.3809  -13.9237
            16  C1y C    23.2746  -18.0078
            17  C1x C    24.4532  -20.0615
            18  C2y C    23.2688  -19.3730
            19  C1x C    22.1019  -17.3193
            20  C2x C    22.1019  -20.0556
            21  C1x C    20.9058  -18.0078
            22  C5x C    20.9058  -19.3730
            23  O5x O    19.7157  -20.0498
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    9  15 3
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   11  13 1
            25   17  18 1
            26   21  22 1
///
ENTRY       D00955                      Drug
NAME        Nandrolone decanoate (JAN/USP);
            Deca-durabolin (TN)
FORMULA     C28H44O3
EXACT_MASS  428.329
MOL_WEIGHT  428.6472
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C08154
            ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 360-70-3
            PubChem: 7848018
            ChEBI: 7467
            LigandBox: D00955
            NIKKAJI: J5.698G
ATOM        31
            1   C1x C    14.5909  -24.9238
            2   C5x C    14.5909  -26.2568
            3   C2x C    15.7136  -26.9584
            4   C2y C    16.9062  -26.2568
            5   C1y C    16.9062  -24.9238
            6   C1x C    15.7136  -24.2222
            7   C1x C    18.0990  -26.9584
            8   C1x C    19.2917  -26.2568
            9   C1y C    19.2917  -24.9238
            10  C1y C    18.0990  -24.2222
            11  C1y C    20.4843  -24.2222
            12  C1z C    20.4843  -22.8891
            13  C1x C    19.2917  -22.1875
            14  C1x C    18.0990  -22.8891
            15  C1x C    22.7997  -24.2222
            16  C1x C    22.7997  -22.8891
            17  C1y C    21.6070  -22.1875
            18  O5x O    13.3983  -26.9584
            19  C1a C    20.4843  -21.4859
            20  O7a O    21.6070  -20.7843
            21  C7a C    22.7997  -20.1529
            22  C1b C    23.9924  -20.7843
            23  O6a O    22.7997  -18.7497
            24  C1b C    25.1810  -20.0386
            25  C1b C    26.4134  -20.6909
            26  C1b C    27.6156  -19.9360
            27  C1b C    28.8782  -20.6038
            28  C1b C    30.0984  -19.8380
            29  C1b C    31.3510  -20.5007
            30  C1b C    32.5438  -19.7517
            31  C1a C    33.7822  -20.4067
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   20  21 1
            25   21  23 2
            26   22  21 1
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       D00956                      Drug
NAME        Nandrolone phenpropionate (USP);
            Nandrolone phenylpropionate (JAN);
            Durabolin (TN)
FORMULA     C27H34O3
EXACT_MASS  406.2508
MOL_WEIGHT  406.5571
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C08155
            ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 62-90-8
            PubChem: 7848019
            ChEBI: 7468
            LigandBox: D00956
            NIKKAJI: J8.621E
ATOM        30
            1   C1y C    24.4870  -18.4243
            2   C1y C    23.3056  -19.1144
            3   C1z C    24.5044  -17.0325
            4   C1x C    26.8963  -18.3778
            5   C1y C    22.1419  -18.4067
            6   C1x C    23.3056  -20.5062
            7   C1y C    25.7209  -16.3542
            8   C1x C    23.3290  -16.3367
            9   C1a C    24.4870  -15.6407
            10  C1x C    26.9138  -17.0559
            11  C1y C    20.9547  -19.1027
            12  C1x C    22.1478  -17.0208
            13  C1x C    22.1302  -21.1963
            14  O7a O    25.7092  -14.9800
            15  C2y C    20.9490  -20.4945
            16  C1x C    19.7735  -18.4009
            17  C7a C    26.8904  -14.2840
            18  C2x C    19.7735  -21.1904
            19  C1x C    18.5864  -19.1027
            20  C1b C    28.0601  -14.9566
            21  O6a O    26.8846  -12.8921
            22  C5x C    18.5864  -20.4945
            23  C1b C    29.2472  -14.2782
            24  O5x O    17.3993  -21.1846
            25  C8y C    30.4226  -14.9683
            26  C8x C    30.4167  -16.3308
            27  C8x C    31.6097  -14.2899
            28  C8x C    31.5980  -17.0034
            29  C8x C    32.7735  -14.9857
            30  C8x C    32.7792  -16.3425
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30    7  10 1
            31    8  12 1
            32   13  15 1
            33   19  22 1
            34   29  30 1
///
ENTRY       D00957                      Drug
NAME        Testosterone cypionate (USP);
            Depo-testosterone (TN)
FORMULA     C27H40O3
EXACT_MASS  412.2977
MOL_WEIGHT  412.6047
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C08156
            ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Anabolic, Androgen receptor agonist
  DISEASE   Hypogonadotropic hypogonadism [DS:H00255]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 58-20-8
            PubChem: 7848020
            ChEBI: 9463
            LigandBox: D00957
            NIKKAJI: J22.726I
ATOM        30
            1   C1y C    30.4139  -19.2522
            2   C1y C    29.2333  -18.5543
            3   C1y C    31.6119  -18.5776
            4   C1x C    30.4139  -20.6191
            5   C1z C    28.1165  -19.2349
            6   C1x C    29.2447  -17.1877
            7   C1z C    31.6119  -17.2051
            8   C1x C    33.9847  -18.5776
            9   C1x C    29.2217  -21.2937
            10  C2y C    28.1109  -20.6074
            11  C1x C    26.8604  -18.5486
            12  C1a C    28.1050  -17.8682
            13  C1x C    30.4370  -16.5189
            14  C1y C    32.7983  -16.5247
            15  C1a C    31.5945  -15.8268
            16  C1x C    33.9847  -17.2051
            17  C2x C    26.8604  -21.2878
            18  C1x C    25.6739  -19.2349
            19  O7a O    32.8566  -15.1521
            20  C5x C    25.6739  -20.6074
            21  C7a C    33.9731  -14.4600
            22  O5x O    24.4759  -21.2821
            23  C1b C    35.1538  -15.1464
            24  O6a O    33.9674  -13.0933
            25  C1b C    36.3401  -14.4541
            26  C1y C    37.5150  -15.1406
            27  C1x C    37.9534  -16.4684
            28  C1x C    39.3492  -16.4679
            29  C1x C    39.7801  -15.1403
            30  C1x C    38.6506  -14.3202
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26    7  13 1
            27    9  10 1
            28   14  16 1
            29   18  20 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1
///
ENTRY       D00958                      Drug
NAME        Testosterone enanthate (JP18/USP);
            Delatestryl (TN)
FORMULA     C26H40O3
EXACT_MASS  400.2977
MOL_WEIGHT  400.594
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C08157
            Therapeutic category: 2461
            ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
            Product (mixture): D04454<JP>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
  DISEASE   Hypogonadotropic hypogonadism [DS:H00255]
            Mmmary cancer [DS:H00031]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 315-37-7
            PubChem: 7848021
            ChEBI: 9464
            LigandBox: D00958
            NIKKAJI: J5.664B
ATOM        29
            1   C1y C    26.1130  -18.9388
            2   C1y C    24.9295  -18.2800
            3   C1y C    27.2674  -18.2683
            4   C1x C    26.1188  -20.2914
            5   C1z C    23.7693  -18.9562
            6   C1x C    24.9238  -16.9333
            7   C1z C    27.3257  -16.9274
            8   C1x C    29.6285  -18.2683
            9   C1x C    24.9469  -20.9851
            10  C2y C    23.7868  -20.3088
            11  C1x C    22.6032  -18.2916
            12  C1a C    23.7634  -17.6153
            13  C1x C    26.0897  -16.2570
            14  C1y C    28.4333  -16.2337
            15  C1a C    27.3140  -15.5165
            16  C1x C    29.6111  -16.9157
            17  C2x C    22.6149  -20.9967
            18  C1x C    21.4315  -18.9679
            19  O7a O    28.4276  -14.8228
            20  C5x C    21.4374  -20.3205
            21  O5x O    20.2306  -21.0201
            22  C7a C    29.6241  -14.1257
            23  C1b C    30.8347  -14.8183
            24  O6a O    29.6185  -12.7400
            25  C1b C    32.0091  -14.1342
            26  C1b C    33.2122  -14.8228
            27  C1b C    34.3904  -14.1365
            28  C1b C    35.5915  -14.8241
            29  C1a C    36.7709  -14.1373
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       D00959                      Drug
NAME        Testosterone propionate (JP18/USP);
            Testex (TN)
FORMULA     C22H32O3
EXACT_MASS  344.2351
MOL_WEIGHT  344.4877
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C08158
            ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 57-85-2
            PubChem: 7848022
            ChEBI: 9466
            LigandBox: D00959
            NIKKAJI: J4.584E
ATOM        25
            1   C1y C    23.7350  -19.3088
            2   C1y C    24.9083  -19.9976
            3   C1z C    22.5442  -19.9859
            4   C1x C    23.7466  -17.9427
            5   C1y C    26.0934  -19.3204
            6   C1x C    24.9083  -21.3696
            7   C2y C    22.5382  -21.3636
            8   C1x C    21.3591  -19.3030
            9   C1a C    22.5325  -18.6199
            10  C1x C    24.9317  -17.2715
            11  C1z C    26.1108  -17.9544
            12  C1x C    28.4634  -19.3497
            13  C1x C    23.7233  -22.0525
            14  C2x C    21.3591  -22.0467
            15  C1x C    20.1798  -19.9859
            16  C1y C    27.2958  -17.2832
            17  C1a C    26.1050  -16.5767
            18  C1x C    28.4809  -17.9778
            19  C5x C    20.1798  -21.3636
            20  O7a O    27.3075  -15.9112
            21  O5x O    18.9831  -22.0408
            22  C7a C    28.4926  -15.2283
            23  C1b C    29.6776  -15.9112
            24  O6a O    28.4809  -13.8623
            25  C1a C    30.8510  -15.2283
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25    7  13 1
            26   10  11 1
            27   15  19 1
            28   16  18 1
///
ENTRY       D00960                      Drug
NAME        Anastrozole (JAN/USP/INN);
            Arimidex (TN)
FORMULA     C17H19N5
EXACT_MASS  293.164
MOL_WEIGHT  293.3663
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
             DG01524  Triazole antineoplastic
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01643  CYP2C9 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C08159
            Therapeutic category: 4291
            ATC code: L02BG03
            Product: D00960<JP/US>
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
  DISEASE   Breast cancer, postmenopausal (HR-positive or HR-unknown) [DS:H00031]
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
DBLINKS     CAS: 120511-73-1
            PubChem: 7848023
            ChEBI: 2704
            LigandBox: D00960
            NIKKAJI: J592.428F
ATOM        22
            1   C8x C     8.8900  -10.7800
            2   C8y C     8.8900  -12.1800
            3   C8x C    10.1024  -12.8800
            4   C8y C    11.3149  -12.1800
            5   C8x C    11.3149  -10.7800
            6   C8y C    10.1024  -10.0800
            7   C1b C    10.1024   -8.6802
            8   N4y N    11.2980   -7.9898
            9   C1d C     7.6776  -12.8800
            10  C1d C    12.5460  -12.8910
            11  C3b C    13.7584  -13.5910
            12  C1a C    11.8467  -14.1019
            13  C1a C    13.2468  -11.6774
            14  N3a N    14.9709  -14.2910
            15  C3b C     6.4651  -13.5800
            16  C1a C     6.9834  -11.6773
            17  C1a C     8.3830  -14.1021
            18  N3a N     5.2527  -14.2800
            19  N5x N    12.6279   -8.4272
            20  C8x C    13.4536   -7.2966
            21  N5x N    12.6335   -6.1620
            22  C8x C    11.3009   -6.5913
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14   11  14 3
            15    9  15 1
            16    9  16 1
            17    9  17 1
            18   15  18 3
            19    8  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23    8  22 1
///
ENTRY       D00961                      Drug
NAME        Bicalutamide (JAN/USP/INN);
            Casodex (TN)
FORMULA     C18H14F4N2O4S
EXACT_MASS  430.061
MOL_WEIGHT  430.3734
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C08160
            Therapeutic category: 4291
            ATC code: L02BB03
            Product: D00961<JP/US>
EFFICACY    Antineoplastic, Androgen receptor antagonist
  DISEASE   Prostate cancer [DS:H00024]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 90357-06-5
            PubChem: 7848024
            ChEBI: 3090
            PDB-CCD: 0U9
            LigandBox: D00961
            NIKKAJI: J391.515H
ATOM        29
            1   C8y C    41.7900  -19.3200
            2   C8y C    41.7900  -20.7200
            3   C8x C    40.5300  -18.6200
            4   C1d C    42.9800  -18.6200
            5   C8x C    40.5300  -21.4200
            6   C3b C    42.9800  -21.4200
            7   C8y C    39.3400  -19.3200
            8   X   F    44.1700  -17.9200
            9   X   F    42.2800  -17.4300
            10  X   F    43.6800  -19.8100
            11  C8x C    39.3400  -20.7200
            12  N3a N    44.1700  -22.1200
            13  N1b N    38.1500  -18.6200
            14  C5a C    36.9600  -19.3200
            15  C1d C    35.7000  -18.6200
            16  O5a O    36.9600  -20.7200
            17  C1b C    34.5100  -19.3200
            18  C1a C    35.7000  -17.2200
            19  S4a S    33.3200  -18.6200
            20  C8y C    32.0600  -19.3200
            21  O3c O    32.3400  -17.6400
            22  O3c O    34.2300  -17.5700
            23  O1a O    35.7000  -20.0200
            24  C8x C    32.0600  -20.7200
            25  C8x C    30.8700  -21.4200
            26  C8y C    29.6800  -20.7200
            27  C8x C    29.6800  -19.3200
            28  C8x C    30.8700  -18.6200
            29  X   F    28.4200  -21.4200
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 3
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22    7  11 2
            23   15  23 1 #Up
            24   20  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   20  28 1
            30   26  29 1
///
ENTRY       D00962                      Drug
NAME        Clomiphene citrate (USP);
            Clomifene citrate (JP18);
            Clomid (TN);
            Serophene (TN)
FORMULA     C26H28ClNO. C6H8O7
EXACT_MASS  597.2129
MOL_WEIGHT  598.0831
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
REMARK      Same as: C08161
            Therapeutic category: 2499
            ATC code: G03GB02
            Chemical structure group: DG00474
            Product (DG00474): D00962<JP/US>
EFFICACY    Ovulation inducing agent, Gonadotropin stimulant, Estrogen receptor agonist/antagonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 50-41-9
            PubChem: 7848025
            ChEBI: 3753
            LigandBox: D00962
            NIKKAJI: J231.232H
ATOM        42
            1   C1d C    35.8776  -18.6355
            2   C1b C    34.6156  -19.3365
            3   C1b C    37.0695  -19.3365
            4   C6a C    36.5787  -17.3735
            5   O1a O    35.1064  -17.3735
            6   C6a C    33.4238  -18.6355
            7   C6a C    37.0695  -20.7387
            8   O6a O    35.8075  -16.1816
            9   O6a O    37.9108  -17.3735
            10  O6a O    32.2319  -19.3365
            11  O6a O    33.4238  -17.2333
            12  O6a O    38.2613  -21.3697
            13  O6a O    35.8075  -21.3697
            14  C8x C    15.5458  -19.8273
            15  C8x C    15.5458  -21.2295
            16  C8x C    16.7377  -21.9306
            17  C8x C    17.9996  -21.2295
            18  C8y C    17.9996  -19.8273
            19  C8x C    16.7377  -19.1262
            20  C8x C    20.3834  -21.2295
            21  C8y C    20.3834  -19.8273
            22  C2c C    19.1915  -19.1262
            23  C8x C    21.6453  -21.9306
            24  C8y C    22.8372  -21.2295
            25  C8x C    22.8372  -19.8273
            26  C8x C    21.6453  -19.1262
            27  C2c C    19.1915  -17.7240
            28  O2a O    24.0544  -21.9257
            29  C1b C    25.2447  -21.2318
            30  C1b C    26.4429  -21.9171
            31  N1c N    27.6260  -21.2276
            32  C1b C    28.8279  -21.9151
            33  C1a C    30.0092  -21.2266
            34  C1b C    27.6203  -19.8274
            35  C1a C    28.8201  -19.1281
            36  X   Cl   17.9772  -17.0229
            37  C8y C    20.4013  -17.0255
            38  C8x C    21.5835  -17.7081
            39  C8x C    22.7960  -17.0082
            40  C8x C    22.7960  -15.6082
            41  C8x C    21.6137  -14.9256
            42  C8x C    20.4013  -15.6255
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   22  27 2
            28   24  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   31  34 1
            35   34  35 1
            36   27  36 1
            37   27  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1
///
ENTRY       D00963                      Drug
NAME        Exemestane (JAN/USP/INN);
            Aromasin (TN)
FORMULA     C20H24O2
EXACT_MASS  296.1776
MOL_WEIGHT  296.4034
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08162
            Therapeutic category: 4291
            ATC code: L02BG06
            Product: D00963<JP/US>
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
  DISEASE   Breast cancer, postmenopausal (ER-positive) [DS:H00031]
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 107868-30-4
            PubChem: 7848026
            ChEBI: 4953
            PDB-CCD: EXM
            LigandBox: D00963
            NIKKAJI: J367.471A
ATOM        22
            1   C2x C    12.2500  -16.2400
            2   C5x C    12.2500  -17.6400
            3   C2x C    13.4624  -18.3400
            4   C2y C    14.6749  -17.6400
            5   C1z C    14.6749  -16.2400
            6   C2x C    13.4624  -15.5400
            7   C2y C    15.8873  -18.3400
            8   C1x C    17.0997  -17.6400
            9   C1y C    17.0997  -16.2400
            10  C1y C    15.8873  -15.5400
            11  C1y C    18.3122  -15.5400
            12  C1z C    18.3122  -14.1400
            13  C1x C    17.0997  -13.4400
            14  C1x C    15.8873  -14.1400
            15  C1x C    20.7370  -15.5400
            16  C1x C    20.7370  -14.1400
            17  C5x C    19.5246  -13.4400
            18  O5x O    19.5246  -12.0400
            19  O5x O    11.0376  -18.3400
            20  C2a C    15.8873  -19.7400
            21  C1a C    14.6749  -14.8400
            22  C1a C    18.3122  -12.7400
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 2
            22    2  19 2
            23    7  20 2
            24    5  21 1 #Up
            25   12  22 1 #Up
///
ENTRY       D00964                      Drug
NAME        Letrozole (JAN/USP/INN);
            Femara (TN)
FORMULA     C17H11N5
EXACT_MASS  285.1014
MOL_WEIGHT  285.3027
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
             DG01524  Triazole antineoplastic
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01525  CYP2A6 inhibitor
REMARK      Same as: C08163
            Therapeutic category: 4291
            ATC code: L02BG04
            Product: D00964<JP/US>
            Product (mixture): D11068<US>
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
  DISEASE   Breast cancer, postmenopausal (HR-positive) [DS:H00031]
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2A6 [HSA:1548]
INTERACTION CYP inhibition: CYP2A6 [HSA:1548]
DBLINKS     CAS: 112809-51-5
            PubChem: 7848027
            ChEBI: 6413
            LigandBox: D00964
            NIKKAJI: J390.644B
ATOM        22
            1   C1c C    25.6900  -19.1281
            2   C8y C    26.8966  -19.8333
            3   C8y C    24.4834  -19.8276
            4   N4y N    25.6957  -17.7232
            5   C8x C    26.8907  -21.2381
            6   C8x C    28.1149  -19.1338
            7   C8x C    24.4834  -21.2266
            8   C8x C    23.2710  -19.1222
            9   C8x C    24.5650  -16.9072
            10  N5x N    26.8326  -16.9072
            11  C8x C    28.1033  -21.9376
            12  C8x C    29.3273  -19.8450
            13  C8x C    23.2710  -21.9259
            14  C8x C    22.0527  -19.8276
            15  N5x N    25.0022  -15.5723
            16  C8x C    26.4069  -15.5723
            17  C8y C    29.3216  -21.2498
            18  C8y C    22.0527  -21.2266
            19  C3b C    30.5165  -21.9435
            20  C3b C    20.8402  -21.9202
            21  N3a N    31.7172  -22.6371
            22  N3a N    19.6394  -22.6430
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   13  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 3
            21   20  22 3
            22   12  17 1
            23   14  18 1
            24   15  16 1
///
ENTRY       D00965                      Drug
NAME        Nilutamide (USAN/INN);
            Nilandron (TN)
FORMULA     C12H10F3N3O4
EXACT_MASS  317.0623
MOL_WEIGHT  317.2207
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
REMARK      Same as: C08164
            ATC code: L02BB02
            Product: D00965<US>
EFFICACY    Antineoplastic, Androgen receptor antagonist
  DISEASE   Prostate Cancer [DS:H00024]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 63612-50-0
            PubChem: 7848028
            ChEBI: 7573
            LigandBox: D00965
            NIKKAJI: J33.120A
ATOM        22
            1   N1y N    34.9300  -18.0600
            2   C8y C    36.1200  -18.7600
            3   C5x C    33.7400  -18.8300
            4   C5x C    34.5800  -16.6600
            5   C8x C    36.1200  -20.1600
            6   C8x C    37.3800  -18.0600
            7   C1z C    32.6900  -17.9200
            8   O5x O    33.7400  -20.2300
            9   N1x N    33.1800  -16.6600
            10  O5x O    35.5600  -15.6800
            11  C8x C    37.3800  -20.8600
            12  C8y C    38.5700  -18.7600
            13  C1a C    31.7100  -16.9400
            14  C1a C    31.5000  -18.6200
            15  C8y C    38.5700  -20.1600
            16  N2b N    39.7600  -20.8600 #+
            17  O3a O    39.7600  -22.2600
            18  O3a O    41.0200  -20.1600 #-
            19  C1d C    39.7853  -18.0649
            20  X   F    40.9977  -17.3649
            21  X   F    39.0853  -16.8525
            22  X   F    40.4853  -19.2774
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   11  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18    7   9 1
            19   12  15 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
///
ENTRY       D00966                      Drug
NAME        Tamoxifen citrate (JP18/USP);
            Nolvadex (TN);
            Soltamox (TN)
FORMULA     C26H29NO. C6H8O7
EXACT_MASS  563.2519
MOL_WEIGHT  563.6381
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L02BA01
            Chemical structure group: DG00734
            Product (DG00734): D00966<JP/US>
EFFICACY    Antineoplastic, Estrogen receptor agonist/antagonist
  DISEASE   Breast cancer (ER-positive) [DS:H00031]
COMMENT     Active form of prodrug: Endoxifen [CPD:C16547]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 54965-24-1
            PubChem: 7848029
            ChEBI: 9397
            LigandBox: D00966
            NIKKAJI: J327.784D
ATOM        41
            1   C1d C    44.5200  -20.0900
            2   C1b C    43.3300  -20.7900
            3   C1b C    45.7100  -20.7900
            4   C6a C    45.2200  -18.9000
            5   O1a O    43.8200  -18.9000
            6   C6a C    42.0700  -20.0900
            7   C6a C    45.7100  -22.1900
            8   O6a O    44.5200  -17.6400
            9   O6a O    46.6200  -18.9000
            10  O6a O    40.8800  -20.7900
            11  O6a O    42.0700  -18.6900
            12  O6a O    46.9700  -22.8900
            13  O6a O    44.5200  -22.8900
            14  C8x C    32.8300  -21.0700
            15  C8y C    32.8300  -22.4700
            16  C8x C    31.6400  -23.1700
            17  C8x C    30.3800  -22.4700
            18  C8y C    30.3800  -21.0700
            19  C8x C    31.6400  -20.3700
            20  C8x C    27.9300  -22.4700
            21  C8y C    27.9300  -21.0700
            22  C2c C    29.1900  -20.3700
            23  C8x C    26.7400  -23.1700
            24  C8x C    25.5500  -22.4700
            25  C8x C    25.5500  -21.0700
            26  C8x C    26.7400  -20.3700
            27  C2c C    29.1900  -18.9700
            28  C1b C    27.9300  -18.2700
            29  C8y C    30.3800  -18.2700
            30  O2a O    34.0200  -23.1700
            31  C1b C    35.2100  -22.4700
            32  C1b C    36.4000  -23.1700
            33  C8x C    30.3800  -16.8700
            34  C8x C    31.5700  -16.1700
            35  C8x C    32.8300  -16.8700
            36  C8x C    32.8300  -18.2700
            37  C8x C    31.5700  -18.9700
            38  N1c N    37.5900  -22.4700
            39  C1a C    38.7800  -23.1700
            40  C1a C    37.5900  -21.0700
            41  C1a C    26.7400  -18.9700
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   22  27 2
            28   27  28 1
            29   27  29 1
            30   15  30 1
            31   30  31 1
            32   31  32 1
            33   29  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   29  37 1
            39   32  38 1
            40   38  39 1
            41   38  40 1
            42   28  41 1
///
ENTRY       D00967                      Drug
NAME        Toremifene citrate (JAN/USAN);
            Fareston (TN)
FORMULA     C26H28ClNO. C6H8O7
EXACT_MASS  597.2129
MOL_WEIGHT  598.0831
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L02BA02
            Chemical structure group: DG00735
            Product (DG00735): D00967<JP/US>
EFFICACY    Antineoplastic, Estrogen receptor antagonist
  DISEASE   Breast cancer, postmenopausal (ER-positive) [DS:H00031]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
            IGF1R (CD221) [HSA:3480] [KO:K05087]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 89778-27-8
            PubChem: 7848030
            ChEBI: 9636
            LigandBox: D00967
            NIKKAJI: J398.395A
ATOM        42
            1   C1d C    39.8526  -16.7064
            2   C1b C    38.6364  -17.4056
            3   C1b C    41.0688  -17.3996
            4   C6a C    40.5459  -15.4842
            5   O1a O    39.1415  -15.4842
            6   C6a C    37.4260  -16.7122
            7   C6a C    41.0570  -18.8040
            8   O6a O    39.8348  -14.2623
            9   O6a O    41.9560  -15.4842
            10  O6a O    36.2099  -17.4173
            11  O6a O    37.4845  -15.3081
            12  O6a O    42.2733  -19.5089
            13  O6a O    39.8348  -19.5030
            14  C8x C    21.0776  -18.8122
            15  C8x C    21.0776  -20.2155
            16  C8x C    22.2929  -20.9171
            17  C8x C    23.5082  -20.2155
            18  C8y C    23.5082  -18.8122
            19  C8x C    22.2929  -18.1105
            20  C8x C    25.9387  -20.2155
            21  C8y C    25.9387  -18.8122
            22  C2c C    24.7235  -18.1105
            23  C8x C    27.1541  -20.9171
            24  C8y C    28.3694  -20.2155
            25  C8x C    28.3694  -18.8122
            26  C8x C    27.1541  -18.1105
            27  C2c C    24.7235  -16.7072
            28  C8y C    25.9408  -16.0044
            29  C1b C    23.5102  -16.0068
            30  C1b C    22.3129  -16.6982
            31  X   Cl   21.1223  -16.0108
            32  C8x C    27.1402  -16.6970
            33  C8x C    28.3555  -15.9954
            34  C8x C    28.3556  -14.5921
            35  C8x C    27.1563  -13.8996
            36  C8x C    25.9409  -14.6011
            37  O2a O    29.5887  -20.9194
            38  C1b C    30.7890  -20.2263
            39  C1b C    31.9781  -20.9128
            40  N1c N    33.1728  -20.2229
            41  C1a C    34.3648  -20.9110
            42  C1a C    33.1728  -18.8125
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   22  27 2
            28   27  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   28  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   28  36 1
            38   24  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   40  42 1
///
ENTRY       D00968                      Drug
NAME        Fenoprofen calcium (JAN/USP);
            Nalfon (TN)
FORMULA     (C15H13O3)2. Ca. 2H2O
EXACT_MASS  558.1567
MOL_WEIGHT  558.6324
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE04
            Chemical structure group: DG00754
            Product (DG00754): D00968<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 53746-45-5
            PubChem: 7848031
            ChEBI: 5005
            LigandBox: D00968
            NIKKAJI: J2.207.098C
ATOM        39
            1   Z   Ca   36.1429  -23.6003 #2+
            2   O0  O    37.1238  -25.7019
            3   C8x C    21.9763  -24.2873
            4   C8x C    21.9763  -25.6871
            5   C8x C    23.1885  -26.3870
            6   C8x C    24.4008  -25.6871
            7   C8y C    24.4008  -24.2873
            8   C8x C    23.1885  -23.5874
            9   O2a O    25.6381  -23.5874
            10  C8y C    26.8504  -24.2873
            11  C8x C    28.0626  -23.5874
            12  C8x C    26.8504  -25.6871
            13  C8x C    28.0626  -26.3870
            14  C8x C    29.2748  -25.6871
            15  C8y C    29.2748  -24.2873
            16  C1c C    30.4673  -23.5874
            17  C6a C    31.6795  -24.2873
            18  O6a O    32.8917  -23.5874 #-
            19  C1a C    30.4623  -22.1878
            20  O6a O    31.6795  -25.6869
            21  O0  O    37.1697  -27.4398
            22  C8x C    21.9763  -24.2873
            23  C8x C    21.9763  -25.6871
            24  C8x C    23.1885  -26.3870
            25  C8x C    24.4008  -25.6871
            26  C8y C    24.4008  -24.2873
            27  C8x C    23.1885  -23.5874
            28  O2a O    25.6381  -23.5874
            29  C8y C    26.8504  -24.2873
            30  C8x C    28.0626  -23.5874
            31  C8y C    29.2748  -24.2873
            32  C8x C    29.2748  -25.6871
            33  C8x C    28.0626  -26.3870
            34  C8x C    26.8504  -25.6871
            35  C1c C    30.4673  -23.5874
            36  C6a C    31.6795  -24.2873
            37  O6a O    32.8917  -23.5874 #-
            38  O6a O    31.6795  -25.6869
            39  C1a C    30.4623  -22.1878
BOND        38
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   11  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   16  19 1
            19   17  20 2
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   26  28 1
            27   28  29 1
            28   29  30 1
            29   29  34 2
            30   34  33 1
            31   33  32 2
            32   32  31 1
            33   30  31 2
            34   31  35 1
            35   35  36 1
            36   36  37 1
            37   35  39 1
            38   36  38 2
BRACKET     1    21.0000  -28.0700   21.0000  -20.7200
            1    33.8800  -20.7200   33.8800  -28.0700
            1  2
  ORIGINAL  1    3   4   5   6   7   8   9  10  11  15  14  13  12  16  17  18
            1   20  19
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39
///
ENTRY       D00969                      Drug
NAME        Meloxicam (JAN/USP/INN);
            Mobic (TN)
FORMULA     C14H13N3O4S2
EXACT_MASS  351.0347
MOL_WEIGHT  351.4007
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
              DG01922  Selective COX2 inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08169
            Therapeutic category: 1149
            ATC code: M01AC06
            Product: D00969<JP/US>
            Product (mixture): D12270<US>
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Oxicams
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 71125-38-7
            PubChem: 7848032
            ChEBI: 6741
            PDB-CCD: MXM
            LigandBox: D00969
            NIKKAJI: J22.773K
ATOM        23
            1   C8y C    29.1386  -17.3775
            2   C8y C    29.1152  -18.7625
            3   C8y C    30.3483  -16.6996
            4   C8x C    27.9406  -16.6586
            5   S2x S    30.3015  -19.4695
            6   C8x C    27.9055  -19.4403
            7   C8y C    31.5345  -17.4125
            8   O1a O    30.3717  -15.3088
            9   C8x C    26.7310  -17.3481
            10  N4y N    31.5112  -18.7975
            11  O3c O    31.3591  -20.4571
            12  O3c O    29.1211  -20.5273
            13  C8x C    26.7135  -18.7391
            14  C5a C    32.7500  -16.7347
            15  C1a C    32.7149  -19.5105
            16  N1b N    33.9480  -17.4534
            17  O5a O    32.7734  -15.3438
            18  C8y C    35.1635  -16.7755
            19  N5x N    36.4943  -17.1641
            20  S2x S    35.1230  -15.3776
            21  C8x C    37.2806  -16.0189
            22  C8y C    36.4368  -14.9158
            23  C1a C    36.8219  -13.5763
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    7  10 1
            24    9  13 1
            25   21  22 2
///
ENTRY       D00970                      Drug
NAME        Naproxen sodium (USP);
            Anaprox (TN)
FORMULA     C14H13O3. Na
EXACT_MASS  252.0762
MOL_WEIGHT  252.241
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: G02CC02 M01AE02 M02AA12
            Chemical structure group: DG00455
            Product (DG00455): D00118<JP/US> D00970<US>
            Product (mixture): D11577<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Ankylosing spondylitis [DS:H01674]
            Polyarticular juvenile idiopathic arthritis [DS:H01672]
            Acute gout [DS:H01532]
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 26159-34-2
            PubChem: 7848033
            ChEBI: 7477
            LigandBox: D00970
            NIKKAJI: J17.059C
ATOM        18
            1   C8y C    23.5997  -20.0988
            2   C8y C    23.5997  -21.4993
            3   C8x C    24.7901  -19.3985
            4   C8x C    22.3393  -19.3985
            5   C8x C    22.3393  -22.1995
            6   C8x C    24.7901  -22.1995
            7   C8y C    25.9806  -20.0988
            8   C8x C    21.1489  -20.0988
            9   C8y C    21.1489  -21.4993
            10  C8x C    25.9806  -21.4993
            11  C1c C    27.2410  -19.3985
            12  O2a O    19.9584  -22.1995
            13  C6a C    28.4314  -20.0988
            14  C1a C    27.2410  -17.9980
            15  C1a C    18.6980  -21.4993
            16  O6a O    28.4314  -21.4993
            17  O6a O    29.6219  -19.3985 #-
            18  Z   Na   31.5125  -19.3985 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17    7  10 1
            18    8   9 1
///
ENTRY       D00971                      Drug
NAME        Sodium thiosalicylate;
            Thiosalicylic acid sodium salt;
            Rexolate (TN)
FORMULA     C7H5O2S. Na
EXACT_MASS  175.9908
MOL_WEIGHT  176.1682
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C08171
            Chemical structure group: DG01920
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 134-23-6
            PubChem: 7848034
            ChEBI: 9182
            LigandBox: D00971
            NIKKAJI: J26.962J
ATOM        11
            1   C8y C    -0.3621    0.1862
            2   C8y C     0.3483   -0.2241
            3   C8x C    -1.0828   -0.2241
            4   C6a C    -0.3621    1.0172
            5   C8x C     0.3483   -1.0552
            6   S1a S     1.0690    0.1862
            7   C8x C    -1.0828   -1.0552
            8   O6a O    -1.0793    1.4345
            9   O6a O     0.3517    1.4310 #-
            10  C8x C    -0.3621   -1.4724
            11  Z   Na    2.2172   -0.2276 #+
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1
///
ENTRY       D00972                      Drug
NAME        Betamethasone sodium phosphate (JP18/USP);
            Celestone (TN)
FORMULA     C22H28FO8P. 2Na
EXACT_MASS  516.1301
MOL_WEIGHT  516.4046
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 1315 1329 2454
            ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
            Product (mixture): D04246<JP> D04446<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 151-73-5
            PubChem: 7848035
            ChEBI: 3078
            LigandBox: D00972
            NIKKAJI: J7.409H
ATOM        34
            1   C1y C    20.5509  -18.6771
            2   C1y C    19.3622  -19.3588
            3   C1z C    20.5626  -17.2961
            4   C1x C    22.9399  -18.7004
            5   C1z C    18.1794  -18.6655
            6   C1x C    19.3622  -20.7281
            7   C1z C    21.7686  -16.6144
            8   C1x C    19.3855  -16.6144
            9   C1a C    20.5567  -15.9269
            10  C1y C    22.9514  -17.3253
            11  C1z C    16.9908  -19.3471
            12  C1y C    18.1910  -17.2961
            13  X   F    18.1677  -20.0289
            14  C1x C    18.1677  -21.4098
            15  C5a C    21.7745  -15.2451
            16  O1a O    23.0913  -16.2589
            17  C1a C    24.2741  -17.2381
            18  C2y C    16.9849  -20.7222
            19  C2x C    15.8021  -18.6596
            20  C1a C    16.9791  -17.9662
            21  O1a O    17.0025  -16.6028
            22  C1b C    22.9573  -14.5575
            23  O5a O    20.5743  -14.5575
            24  C2x C    15.8021  -21.4040
            25  C2x C    14.6135  -19.3471
            26  O2b O    24.1401  -15.2334
            27  C5x C    14.6135  -20.7222
            28  P1b P    25.2763  -14.4585
            29  O5x O    13.4190  -21.3981
            30  O1c O    26.4534  -15.1461
            31  O1c O    26.4068  -13.6836 #-
            32  O1c O    24.5014  -13.3223 #-
            33  Z   Na   28.9880  -14.9538 #+
            34  Z   Na   28.9181  -18.1935 #+
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1 #Up
            15    7  16 1 #Down
            16   10  17 1 #Up
            17   11  18 1
            18   11  19 1
            19   11  20 1 #Up
            20   12  21 1 #Up
            21   15  22 1
            22   15  23 2
            23   18  24 2
            24   19  25 2
            25   22  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30   28  31 1
            31   28  32 1
            32    7  10 1
            33    8  12 1
            34   14  18 1
            35   25  27 1
///
ENTRY       D00973                      Drug
NAME        Cortisone acetate (JP18/USP);
            Cortone acetate (TN)
FORMULA     C23H30O6
EXACT_MASS  402.2042
MOL_WEIGHT  402.4807
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C08173
            Therapeutic category: 2452
            ATC code: H02AB10 S01BA03
            Chemical structure group: DG00509
            Product (DG00509): D00973<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Congenital adrenal hyperplasia [DS:H00216]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Ankylosing spondylitis [DS:H01674]
            Gouty arthritis [DS:H01532]
            Systemic lupus erythematosus [DS:H00080]
            Dermatomyositis and polymyositis [DS:H01604]
            Ulcerative colitis [DS:H01466]
            Pemphigus [DS:H01648]
            Bullous dermatitis herpetiformis [DS:H01362]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Mycosis fungoides [DS:H01463]
            Severe psoriasis [DS:H01656]
            Severe seborrheic dermatitis [DS:H01652]
            Seasonal or perennial allergic rhinitis [DS:H01360]
            Bronchial asthma [DS:H00079]
            Contact dermatitis [DS:H01357]
            Atopic dermatitis [DS:H01358]
            Herpes zoster ophthalmicus [DS:H00366]
            Optic neuritis [DS:H01717]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Pulmonary tuberculosis [DS:H00342]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 50-04-4
            PubChem: 7848036
            ChEBI: 3897
            LigandBox: D00973
            NIKKAJI: J2.792H
ATOM        29
            1   C1x C     5.1800   -9.4500
            2   C5x C     5.1800  -10.8500
            3   C2x C     6.3924  -11.5500
            4   C2y C     7.6049  -10.8500
            5   C1z C     7.6049   -9.4500
            6   C1x C     6.3924   -8.7500
            7   C1x C     8.8173  -11.5500
            8   C1x C    10.0297  -10.8500
            9   C1y C    10.0297   -9.4500
            10  C1y C     8.8173   -8.7500
            11  C1y C    11.2422   -8.7500
            12  C1z C    11.2422   -7.3500
            13  C1x C    10.0297   -6.6500
            14  C5x C     8.8173   -7.3500
            15  C1x C    13.6670   -8.7500
            16  C1x C    13.6670   -7.3500
            17  C1z C    12.4546   -6.6500
            18  C1a C     7.6049   -8.0500
            19  C1a C    11.2422   -5.9500
            20  C5a C    12.4546   -4.9000
            21  O5x O     3.9676  -11.5500
            22  O5x O     7.6069   -6.6512
            23  C1b C    13.6711   -4.1977
            24  O5a O    11.2462   -4.2023
            25  O1a O    13.6670   -5.9500
            26  O7a O    14.8686   -4.8892
            27  C7a C    16.0549   -4.2043
            28  C1a C    17.2467   -4.8926
            29  O6a O    16.0551   -2.8002
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D00974                      Drug
NAME        Deximafen (USAN/INN)
FORMULA     C11H13N3
EXACT_MASS  187.1109
MOL_WEIGHT  187.241
EFFICACY    Antidepressant
DBLINKS     CAS: 42116-77-8
            PubChem: 7848037
            LigandBox: D00974
ATOM        14
            1   C8x C    15.0225  -16.3605
            2   C8x C    15.0225  -17.7648
            3   C8x C    16.2864  -18.4669
            4   C8x C    17.4800  -17.7648
            5   C8y C    17.4800  -16.3605
            6   C8x C    16.2864  -15.6583
            7   C1y C    18.7439  -15.6583
            8   N1y N    20.0078  -16.0796
            9   C2y C    20.8504  -14.9562
            10  N2x N    20.0078  -13.8327
            11  C1x C    18.7439  -14.2540
            12  C1x C    20.8504  -17.2031
            13  C1x C    22.1845  -16.7818
            14  N1x N    22.1845  -15.3775
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14   9 1
///
ENTRY       D00975                      Drug
NAME        Dexamethasone sodium phosphate (JAN/USP);
            Dalalone (TN);
            Maxidex (TN)
FORMULA     C22H28FO8P. 2Na
EXACT_MASS  516.1301
MOL_WEIGHT  516.4046
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C08175
            Therapeutic category: 1315 1329 2454
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Primary or secondary adrenocortical insufficiency [DS:H01598]
            Congenital adrenal hyperplasia [DS:H00216]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Acute gouty arthritis [DS:H01532]
            Psoriatic arthritis [DS:H01507]
            Ankylosing spondylitis [DS:H01674]
            Systemic lupus erythematosus [DS:H00080]
            Pemphigus [DS:H01648]
            Severe erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Seborrheic dermatitis [DS:H01652]
            Psoriasis [DS:H01656]
            Mycosis fungoides [DS:H01463]
            Bronchial asthma [DS:H00079]
            Contact dermatitis [DS:H01357]
            Atopic dermatitis [DS:H01358]
            Seasonal or perennial allergic rhinitis [DS:H01360]
            Herpes zoster ophthalmicus [DS:H00366]
            Optic neuritis [DS:H01717]
            Ulcerative colitis [DS:H01466]
            Pulmonary tuberculosis [DS:H00342]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Nephrotic syndrome [DS:H01657]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 2392-39-4
            PubChem: 7848038
            ChEBI: 4462
            LigandBox: D00975
            NIKKAJI: J7.881F
ATOM        34
            1   C1y C    20.5509  -18.6771
            2   C1y C    19.3622  -19.3588
            3   C1z C    20.5626  -17.2961
            4   C1x C    22.9399  -18.7004
            5   C1z C    18.1794  -18.6655
            6   C1x C    19.3622  -20.7281
            7   C1z C    21.7686  -16.6144
            8   C1x C    19.3855  -16.6144
            9   C1a C    20.5567  -15.9269
            10  C1y C    22.9514  -17.3253
            11  C1z C    16.9908  -19.3471
            12  C1y C    18.1910  -17.2961
            13  X   F    18.1677  -20.0289
            14  C1x C    18.1677  -21.4098
            15  C5a C    21.7745  -15.2451
            16  O1a O    23.0913  -16.2589
            17  C1a C    24.2741  -17.1681
            18  C2y C    16.9849  -20.7222
            19  C2x C    15.8021  -18.6596
            20  C1a C    16.9791  -17.9662
            21  O1a O    17.0025  -16.6028
            22  C1b C    22.9573  -14.5575
            23  O5a O    20.5743  -14.5575
            24  C2x C    15.8021  -21.4040
            25  C2x C    14.6135  -19.3471
            26  O2b O    24.1401  -15.2334
            27  C5x C    14.6135  -20.7222
            28  P1b P    25.2763  -14.4585
            29  O5x O    13.4190  -21.3981
            30  O1c O    26.4534  -15.1461
            31  O1c O    26.4068  -13.6836 #-
            32  O1c O    24.5014  -13.3223 #-
            33  Z   Na   28.9880  -14.9538 #+
            34  Z   Na   28.9181  -18.1935 #+
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1 #Up
            15    7  16 1 #Down
            16   10  17 1 #Down
            17   11  18 1
            18   11  19 1
            19   11  20 1 #Up
            20   12  21 1 #Up
            21   15  22 1
            22   15  23 2
            23   18  24 2
            24   19  25 2
            25   22  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30   28  31 1
            31   28  32 1
            32    7  10 1
            33    8  12 1
            34   14  18 1
            35   25  27 1
///
ENTRY       D00976                      Drug
NAME        Hydrocortisone cypionate
FORMULA     C29H42O6
EXACT_MASS  486.2981
MOL_WEIGHT  486.6402
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C08176
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 508-99-6
            PubChem: 7848039
            ChEBI: 5783
            LigandBox: D00976
            NIKKAJI: J6.244H
ATOM        35
            1   C1z C    25.0600   -9.1000
            2   C1y C    25.0600  -10.5000
            3   C1z C    26.2500   -8.4000
            4   C1x C    23.9400   -8.4700
            5   C1a C    24.9900   -7.8400
            6   C1y C    23.9400  -11.2000
            7   C1x C    27.4400  -10.5000
            8   C1x C    27.4400   -9.1000
            9   C5a C    26.2500   -7.0700
            10  O1a O    27.5800   -8.1200
            11  C1y C    22.7500   -9.1700
            12  C1y C    22.7500  -10.5000
            13  C1x C    23.9400  -12.5300
            14  C1b C    27.5100   -6.3700
            15  O5a O    24.9900   -6.3700
            16  O1a O    21.4900   -8.4700
            17  C1z C    21.5600  -11.2000
            18  C1x C    22.7500  -13.2300
            19  O7a O    28.7000   -7.1400
            20  C2y C    21.5600  -12.5300
            21  C1x C    20.3700  -10.5000
            22  C1a C    21.4900   -9.8700
            23  C7a C    29.8900   -6.4400
            24  C2x C    20.3700  -13.2300
            25  C1x C    19.1800  -11.2000
            26  C1b C    31.1500   -7.1400
            27  O6a O    29.8900   -5.0400
            28  C5x C    19.1800  -12.6000
            29  C1b C    32.3400   -6.4400
            30  O5x O    17.9900  -13.3000
            31  C1y C    33.5300   -7.1400
            32  C1x C    33.9500   -8.4700
            33  C1x C    34.6500   -6.3000
            34  C1x C    35.3500   -8.4700
            35  C1x C    35.8400   -7.1400
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   28  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35    7   8 1
            36   11  12 1
            37   18  20 1
            38   25  28 1
            39   34  35 1
///
ENTRY       D00977                      Drug
NAME        Hydrocortisone sodium phosphate (JP18/USP);
            Hydrocortone phosphate (TN)
FORMULA     C21H29O8P. 2Na
EXACT_MASS  486.1395
MOL_WEIGHT  486.4035
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 2452
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 6000-74-4
            PubChem: 7848040
            ChEBI: 5781
            LigandBox: D00977
            NIKKAJI: J8.330E
ATOM        32
            1   C1z C    13.5800  -13.7200
            2   C1y C    13.5800  -15.0500
            3   C1z C    14.7700  -13.0200
            4   C1x C    12.3900  -13.0200
            5   C1a C    13.5800  -12.3900
            6   C1y C    12.4600  -15.7500
            7   C1x C    15.9600  -15.0500
            8   C1x C    15.9600  -13.7200
            9   C5a C    14.7700  -11.6900
            10  O1a O    16.1000  -12.7400
            11  C1y C    11.2700  -13.7200
            12  C1y C    11.2700  -15.1200
            13  C1x C    12.4600  -17.1500
            14  C1b C    15.9600  -10.9900
            15  O5a O    13.5100  -10.9900
            16  O1a O    10.0100  -13.0200
            17  C1z C    10.0800  -15.7500
            18  C1x C    11.2700  -17.7800
            19  O2b O    17.1500  -11.7600
            20  C2y C    10.0800  -17.1500
            21  C1x C     8.8900  -15.1200
            22  C1a C    10.0100  -14.4900
            23  P1b P    18.4100  -11.0600
            24  C2x C     8.9600  -17.8500
            25  C1x C     7.7000  -15.7500
            26  C5x C     7.7000  -17.2200
            27  O5x O     6.5100  -17.8500
            28  O1c O    18.9700  -12.3200 #-
            29  O1c O    19.6000  -10.2900 #-
            30  O1c O    17.6400   -9.8700
            31  Z   Na   20.7200  -12.3200 #+
            32  Z   Na   21.3500  -10.2900 #+
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   24  26 1
            26   26  27 2
            27    7   8 1
            28   11  12 1
            29   18  20 1
            30   25  26 1
            31   23  28 1
            32   23  29 1
            33   23  30 2
///
ENTRY       D00978                      Drug
NAME        Hydrocortisone sodium succinate (JP18/USP);
            A-hydrocort (TN);
            Solu-cortef (TN)
FORMULA     C25H33O8. Na
EXACT_MASS  484.2073
MOL_WEIGHT  484.5145
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C08178
            Therapeutic category: 2452
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
            Perennial or seasonal allergic rhinitis [DS:H01360]
            Bullous dermatitis herpetiformis [DS:H01362]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Severe erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Diamond-Blackfan anemia [DS:H00237]
            Pure red cell aplasia [DS:H01586]
            Multiple sclerosis [DS:H01490]
            Nephrotic syndrome [DS:H01657]
            Pulmonary tuberculosis [DS:H00342]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Dermatomyositis [DS:H01604]
            Temporal arteritis [DS:H01698]
            Polymyositis [DS:H01604]
            Systemic lupus erythematosus [DS:H00080]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 125-04-2
            PubChem: 7848041
            ChEBI: 5782
            LigandBox: D00978
            NIKKAJI: J5.365A
ATOM        34
            1   C1z C    20.9235  -16.1233
            2   C1y C    20.9409  -17.4723
            3   C1z C    22.0855  -15.4342
            4   C1x C    19.7729  -15.4518
            5   C1a C    20.9231  -14.8152
            6   C1y C    19.7846  -18.1554
            7   C1x C    23.2184  -17.5247
            8   C1x C    23.2710  -16.0999
            9   C5a C    22.1496  -13.8520
            10  O1a O    23.4403  -15.0020
            11  C1y C    18.5875  -16.1349
            12  C1y C    18.5935  -17.4840
            13  C1x C    19.7846  -19.5044
            14  C1b C    23.3877  -13.1980
            15  O5a O    20.9351  -13.1512
            16  O1a O    17.3613  -15.4401
            17  C1z C    17.4431  -18.1613
            18  C1x C    18.6109  -20.1935
            19  O7a O    24.5848  -13.9512
            20  C2y C    17.4548  -19.5161
            21  C1x C    16.2577  -17.4956
            22  C1a C    17.4310  -16.8708
            23  C7a C    25.7994  -13.2505
            24  C2x C    16.2693  -20.2109
            25  C1x C    15.0839  -18.1730
            26  C1b C    27.0082  -13.9512
            27  O6a O    25.7877  -11.8373
            28  C5x C    15.0605  -19.6037
            29  C1b C    28.2170  -13.2505
            30  O5x O    13.8751  -20.2402
            31  C6a C    29.4141  -13.9512
            32  O6a O    29.4081  -15.3351
            33  O6a O    30.5761  -13.1980 #-
            34  Z   Na   33.3791  -13.5130 #+
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   28  30 2
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7   8 1
            34   11  12 1
            35   18  20 1
            36   25  28 1
///
ENTRY       D00979                      Drug
NAME        Methylprednisolone acetate (JAN/USP);
            Depo-medrol (TN)
FORMULA     C24H32O6
EXACT_MASS  416.2199
MOL_WEIGHT  416.5073
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08179
            Therapeutic category: 2456
            ATC code: D07AA01 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
            Seasonal or perennial allergic rhinitis [DS:H01360]
            Bullous dermatitis herpetiformis [DS:H01362]
            Mcosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Stevens-Johnson syndrome [DS:H01694]
            Congenital adrenal hyperplasia [DS:H00216]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Diamond blackfan anemia [DS:H00237]
            Multiple sclerosis [DS:H01490]
            Temporal arteritis [DS:H01698]
            Pulmonary tuberculosis [DS:H00342]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Dermatomyositis and polymyositis [DS:H01604]
            Systemic lupus erythematosus [DS:H00080]
            Discoid lupus erythematosus [DS:H01595]
            Lichen planus [DS:H01654]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 53-36-1
            PubChem: 7848042
            ChEBI: 6889
            LigandBox: D00979
            NIKKAJI: J4.144K
ATOM        30
            1   C2x C     6.3700  -24.5700
            2   C5x C     6.3700  -25.9700
            3   C2x C     7.5824  -26.6700
            4   C2y C     8.7949  -25.9700
            5   C1z C     8.7949  -24.5700
            6   C2x C     7.5824  -23.8700
            7   C1y C    10.0073  -26.6700
            8   C1x C    11.2197  -25.9700
            9   C1y C    11.2197  -24.5700
            10  C1y C    10.0073  -23.8700
            11  C1y C    12.4322  -23.8700
            12  C1z C    12.4322  -22.4700
            13  C1x C    11.2197  -21.7700
            14  C1y C    10.0073  -22.4700
            15  C1x C    14.8570  -23.8700
            16  C1x C    14.8570  -22.4700
            17  C1z C    13.6446  -21.7700
            18  O5x O     5.1576  -26.6700
            19  C1a C     8.7949  -23.1700
            20  O1a O     8.7969  -21.7712
            21  C1a C    12.4322  -21.0700
            22  C5a C    13.6446  -20.0900
            23  C1a C    10.0073  -28.0700
            24  O1a O    14.8570  -21.0700
            25  C1b C    14.8611  -19.3877
            26  O5a O    12.4362  -19.3923
            27  O7a O    16.0586  -20.0792
            28  C7a C    17.2449  -19.3943
            29  C1a C    18.4367  -20.0826
            30  O6a O    17.2451  -17.9902
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D00980                      Drug
NAME        Prednisolone acetate (JP18/USP/INN);
            Econopred (TN);
            Pred forte (TN)
FORMULA     C23H30O6
EXACT_MASS  402.2042
MOL_WEIGHT  402.4807
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C08180
            Therapeutic category: 1315
            ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
            Product (mixture): D10302<US> D11699<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 52-21-1
            PubChem: 7848043
            ChEBI: 8380
            LigandBox: D00980
            NIKKAJI: J4.129G
ATOM        29
            1   C2x C    26.7400  -19.3900
            2   C5x C    26.7400  -20.7200
            3   C2x C    27.9300  -21.4200
            4   C2y C    29.1200  -20.7200
            5   C1z C    29.1200  -19.3900
            6   C2x C    27.9300  -18.6900
            7   C1x C    30.3100  -21.4200
            8   C1x C    31.5000  -20.7200
            9   C1y C    31.5000  -19.3900
            10  C1y C    30.3100  -18.6900
            11  C1y C    32.6900  -18.6900
            12  C1z C    32.6900  -17.2900
            13  C1x C    31.5000  -16.5900
            14  C1y C    30.3100  -17.2900
            15  C1x C    35.0000  -18.6900
            16  C1x C    35.0000  -17.2900
            17  C1z C    33.8800  -16.5900
            18  O5x O    25.6200  -21.4200
            19  C1a C    29.1200  -17.9900
            20  O1a O    29.1200  -16.5900
            21  C1a C    32.6900  -15.9600
            22  C5a C    33.8800  -14.9100
            23  O1a O    35.0000  -15.9600
            24  C1b C    35.0000  -14.2100
            25  O5a O    32.6900  -14.2100
            26  O7a O    36.1900  -14.9100
            27  C7a C    37.3800  -14.2100
            28  C1a C    38.5000  -14.9100
            29  O6a O    37.3800  -12.8800
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D00981                      Drug
NAME        Prednisolone sodium phosphate (JP18/USP);
            Pediapred (TN)
FORMULA     C21H27O8P. 2Na
EXACT_MASS  484.1239
MOL_WEIGHT  484.3876
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2456
            ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
            Product (mixture): D11699<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Atopic dermatitis [DS:H01358]
            Allergic rhinitis [DS:H01360]
            Bullous dermatitis herpetiformis [DS:H01362]
            Contact dermatitis [DS:H01357]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Severe erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Congenital adrenal hyperplasia [DS:H00216]
            Primary or secondary adrenocortical insufficiency [DS:H01598]
            Crohn's disease [DS:H00286]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Diamond-Blackfan anemia [DS:H00237]
            Pure red cell aplasia [DS:H01586]
            Multiple sclerosis [DS:H01490]
            Acute or chronic solid organ rejection [DS:H00083]
            Chronic obstructive pulmonary disease [DS:H01714]
            Allergic bronchopulmonary aspergillosis [DS:H01328]
            Asthma [DS:H00079]
            Pulmonary tuberculosis [DS:H00342]
            Hypersensitivity pneumonitis [DS:H00346]
            Idiopathic bronchiolitis obliterans [DS:H01873]
            Idiopathic pulmonary fibrosis [DS:H01299]
            Pneumocystis carinii pneumonia [DS:H01521]
            Nephrotic syndrome [DS:H01657]
            Ankylosing spondylitis [DS:H01674]
            Dermatomyositis and polymyositis [DS:H01604]
            Polymyalgia rheumatica [DS:H01606]
            Temporal arteritis [DS:H01698]
            Psoriatic arthritis [DS:H01507]
            Relapsing polychondritis [DS:H01758]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Sjogren's Syndrome [DS:H01502]
            Systemic lupus erythematosus [DS:H00080]
            Trichinosis with neurologic or myocardial involvement [DS:H01099]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 125-02-0
            PubChem: 7848044
            ChEBI: 8379
            LigandBox: D00981
            NIKKAJI: J5.364C
ATOM        32
            1   C2x C     3.4829  -12.1384
            2   C5x C     3.4829  -13.5014
            3   C2x C     4.6633  -14.1829
            4   C2y C     5.8437  -13.5014
            5   C1z C     5.8437  -12.1384
            6   C2x C     4.6633  -11.4568
            7   C1x C     7.0241  -14.1829
            8   C1x C     8.2045  -13.5014
            9   C1y C     8.2045  -12.1384
            10  C1y C     7.0241  -11.4568
            11  C1y C     9.3850  -11.4568
            12  C1z C     9.3850  -10.0938
            13  C1x C     8.2045   -9.4123
            14  C1y C     7.0241  -10.0938
            15  C1x C    11.7457  -11.4568
            16  C1x C    11.7457  -10.0938
            17  C1z C    10.5654   -9.4123
            18  O5x O     2.3025  -14.1829
            19  C1a C     5.8437  -10.7753
            20  O1a O     5.8457   -9.4135
            21  C1a C     9.3850   -8.7308
            22  C5a C    10.5654   -7.6348
            23  O1a O    11.7457   -8.7308
            24  C1b C    11.7497   -6.9511
            25  O5a O     9.3889   -6.9555
            26  O2b O    12.9156   -7.6243
            27  P1b P    14.1511   -6.9106
            28  O1c O    15.3635   -6.2106 #-
            29  O1c O    13.4565   -5.7082 #-
            30  O1c O    14.8569   -8.1325
            31  Z   Na   11.1300   -5.6700 #+
            32  Z   Na   17.5700   -6.0200 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 2
///
ENTRY       D00982                      Drug
NAME        Prednisolone tebutate (JAN/USP);
            Hydeltra-TBA (TN)
FORMULA     C27H38O6
EXACT_MASS  458.2668
MOL_WEIGHT  458.587
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C08182
            ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 7681-14-3
            PubChem: 7848045
            ChEBI: 8381
            LigandBox: D00982
            NIKKAJI: J8.959A
ATOM        33
            1   C2x C     5.5829  -11.2284
            2   C5x C     5.5829  -12.5914
            3   C2x C     6.7633  -13.2729
            4   C2y C     7.9437  -12.5914
            5   C1z C     7.9437  -11.2284
            6   C2x C     6.7633  -10.5468
            7   C1x C     9.1241  -13.2729
            8   C1x C    10.3045  -12.5914
            9   C1y C    10.3045  -11.2284
            10  C1y C     9.1241  -10.5468
            11  C1y C    11.4850  -10.5468
            12  C1z C    11.4850   -9.1838
            13  C1x C    10.3045   -8.5023
            14  C1y C     9.1241   -9.1838
            15  C1x C    13.8457  -10.5468
            16  C1x C    13.8457   -9.1838
            17  C1z C    12.6654   -8.5023
            18  O5x O     4.4025  -13.2729
            19  C1a C     7.9437   -9.8653
            20  O1a O     7.9457   -8.5035
            21  C1a C    11.4850   -7.8208
            22  C5a C    12.6654   -6.7948
            23  O1a O    13.8457   -7.8208
            24  C1b C    13.8497   -6.1111
            25  O5a O    11.4889   -6.1155
            26  O7a O    15.0156   -6.7843
            27  C7a C    16.2511   -6.0706
            28  C1b C    17.4636   -6.7703
            29  O6a O    16.2506   -4.6900
            30  C1d C    18.6422   -6.0895
            31  C1a C    19.8382   -6.7799
            32  C1a C    18.6419   -4.6902
            33  C1a C    18.6422   -7.4895
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1
///
ENTRY       D00983                      Drug
NAME        Triamcinolone acetonide (JP18/USP);
            Azmacort (TN);
            Kenalog (TN);
            Nasacort (TN)
FORMULA     C24H31FO6
EXACT_MASS  434.2105
MOL_WEIGHT  434.4977
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C08183
            Therapeutic category: 1319 2399 2454 2646
            ATC code: A01AC01 C05AA12 D07AB09 D07XB02 H02AB08 R01AD11 R03BA06 S01BA05
            Chemical structure group: DG00010
            Product (DG00010): D00385<JP> D00983<JP/US>
            Product (mixture): D10299<US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
            Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
            Perennial or seasonal allergic rhinitis [DS:H01360]
            Bullous dermatitis herpetiformis [DS:H01362]
            Mycosis fungoides [DS:H01463]
            Pemphigus [DS:H01648]
            Erythema multiforme [DS:H01695]
            Stevens-Johnson syndrome [DS:H01694]
            Primary adrenocortical insufficiency [DS:H01598]
            Congenital adrenal hyperplasia [DS:H00216]
            Ulcerative colitis [DS:H01466]
            Acquired (autoimmune) hemolytic anemia [DS:H01585]
            Diamond-Blackfan anemia [DS:H00237]
            Pure red cell aplasia [DS:H01586]
            Thrombocytopenia [DS:H00978]
            Multiple sclerosis [DS:H01490]
            Temporal arteritis [DS:H01698]
            Nephrotic syndrome [DS:H01657]
            Pulmonary tuberculosis [DS:H00342]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
            Dermatomyositis and polymyositis [DS:H01604]
            Systemic lupus erythematosus [DS:H00080]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 76-25-5
            PubChem: 7848046
            ChEBI: 71418
            PDB-CCD: 1TA
            LigandBox: D00983
            NIKKAJI: J55.714E
ATOM        31
            1   C2x C    18.6900  -28.5600
            2   C5x C    18.6900  -29.8900
            3   C2x C    19.8800  -30.5900
            4   C2y C    21.0700  -29.8900
            5   C1z C    21.0700  -28.5600
            6   C2x C    19.8800  -27.8600
            7   C1x C    22.2600  -30.5900
            8   C1x C    23.4500  -29.8900
            9   C1y C    23.4500  -28.5600
            10  C1z C    22.2600  -27.8600
            11  C1y C    24.5700  -27.8600
            12  C1z C    24.5700  -26.5300
            13  C1x C    23.4500  -25.8300
            14  C1y C    22.2600  -26.5300
            15  C1x C    26.9500  -27.8600
            16  C1y C    26.9500  -26.5300
            17  C1z C    25.7600  -25.8300
            18  O5x O    17.5700  -30.5900
            19  C1a C    21.0700  -27.1600
            20  X   F    22.2600  -29.1900
            21  O1a O    21.0700  -25.8300
            22  C1a C    24.5700  -25.1300
            23  C5a C    25.7600  -24.2200
            24  O2x O    27.1600  -24.9200
            25  O5a O    26.9500  -23.5200
            26  C1b C    24.5700  -23.5200
            27  O1a O    23.4500  -24.2200
            28  O2x O    28.3500  -26.5300
            29  C1z C    28.5600  -24.9200
            30  C1a C    29.9600  -24.9200
            31  C1a C    28.5600  -23.5200
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
///
ENTRY       D00984                      Drug
NAME        Triamcinolone diacetate (JAN/USP);
            Aristocort (TN)
FORMULA     C25H31FO8
EXACT_MASS  478.2003
MOL_WEIGHT  478.5072
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C08184
            ATC code: A01AC01 C05AA12 D07AB09 D07XB02 H02AB08 R01AD11 R03BA06 S01BA05
            Chemical structure group: DG00010
            Product (DG00010): D00385<JP> D00983<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 67-78-7
            PubChem: 7848047
            ChEBI: 9669
            LigandBox: D00984
            NIKKAJI: J4.852F
ATOM        34
            1   C2x C    18.6900  -29.1900
            2   C5x C    18.6900  -30.5200
            3   C2x C    19.8800  -31.2200
            4   C2y C    21.0700  -30.5200
            5   C1z C    21.0700  -29.1900
            6   C2x C    19.8800  -28.4900
            7   C1x C    22.2600  -31.2200
            8   C1x C    23.4500  -30.5200
            9   C1y C    23.4500  -29.1900
            10  C1z C    22.2600  -28.4900
            11  C1y C    24.5000  -28.4900
            12  C1z C    24.5000  -27.1600
            13  C1x C    23.4500  -26.4600
            14  C1y C    22.2600  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.5700  -31.2200
            19  C1a C    21.0700  -27.7900
            20  X   F    22.2600  -29.8200
            21  O1a O    21.0700  -26.4600
            22  C1a C    24.5000  -25.7600
            23  C5a C    25.6900  -24.8500
            24  O1a O    27.0900  -25.5500
            25  O5a O    26.8800  -24.2200
            26  C1b C    24.5000  -24.2200
            27  O7a O    23.4500  -24.8500
            28  C7a C    22.2260  -24.1705
            29  C1a C    21.0595  -24.8703
            30  O6a O    22.2716  -22.7512
            31  O7a O    28.0953  -26.4649
            32  C7a C    29.2837  -27.1577
            33  C1a C    30.4801  -26.4735
            34  O6a O    29.2780  -28.5599
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   16  31 1 #Down
            35   31  32 1
            36   32  33 1
            37   32  34 2
///
ENTRY       D00985                      Drug
NAME        Triamcinolone hexacetonide (USP/INN);
            Aristospan (TN)
FORMULA     C30H41FO7
EXACT_MASS  532.2836
MOL_WEIGHT  532.6407
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C08185
            ATC code: A01AC01 C05AA12 D07AB09 D07XB02 H02AB08 R01AD11 R03BA06 S01BA05
            Chemical structure group: DG00010
            Product (DG00010): D00385<JP> D00983<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Discoid lupus erythematosus [DS:H01595]
            Lichen planus [DS:H01654]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 5611-51-8
            PubChem: 7848048
            ChEBI: 9670
            LigandBox: D00985
            NIKKAJI: J8.026H
ATOM        38
            1   C2x C    18.6900  -29.1900
            2   C5x C    18.6900  -30.5200
            3   C2x C    19.8800  -31.2200
            4   C2y C    21.0700  -30.5200
            5   C1z C    21.0700  -29.1900
            6   C2x C    19.8800  -28.4900
            7   C1x C    22.2600  -31.2200
            8   C1x C    23.4500  -30.5200
            9   C1y C    23.4500  -29.1900
            10  C1z C    22.2600  -28.4900
            11  C1y C    24.5000  -28.4900
            12  C1z C    24.5000  -27.1600
            13  C1x C    23.4500  -26.4600
            14  C1y C    22.2600  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.5700  -31.2200
            19  C1a C    21.0700  -27.7900
            20  X   F    22.2600  -29.8200
            21  O1a O    21.0700  -26.4600
            22  C1a C    24.5000  -25.7600
            23  C5a C    25.6900  -24.8500
            24  O2x O    27.0900  -25.5500
            25  O5a O    26.8800  -24.2200
            26  C1b C    24.5000  -24.2200
            27  O7a O    23.4500  -24.8500
            28  O2x O    28.2800  -27.1600
            29  C1z C    28.4900  -25.5500
            30  C1a C    29.8900  -25.5500
            31  C1a C    28.4900  -24.2200
            32  C7a C    22.2260  -24.1705
            33  C1b C    21.0595  -24.8703
            34  O6a O    22.2716  -22.7512
            35  C1d C    19.8350  -24.1906
            36  C1a C    18.6030  -24.9294
            37  C1a C    19.8116  -22.8200
            38  C1a C    19.8350  -25.5906
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
            36   27  32 1
            37   32  33 1
            38   32  34 2
            39   33  35 1
            40   35  36 1
            41   35  37 1
            42   35  38 1
///
ENTRY       D00986                      Drug
NAME        Fludrocortisone acetate (JP18/USP);
            Florinef acetate (TN)
FORMULA     C23H31FO6
EXACT_MASS  422.2105
MOL_WEIGHT  422.487
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
REMARK      Same as: C08186
            Therapeutic category: 2459
            ATC code: H02AA02
            Chemical structure group: DG00506
            Product (DG00506): D00986<JP/US>
EFFICACY    Salts metabolic regulator, Replenisher (glucocorticoid), Mineralocorticoid receptor agonist
  DISEASE   Addison's disease [DS:H01598]
COMMENT     mineralocorticoid
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 514-36-3
            PubChem: 7848049
            ChEBI: 5102
            LigandBox: D00986
            NIKKAJI: J6.287A
ATOM        30
            1   C1x C    18.2700  -29.8900
            2   C5x C    18.2700  -31.2900
            3   C2x C    19.4600  -31.9900
            4   C2y C    20.7200  -31.2900
            5   C1z C    20.7200  -29.8900
            6   C1x C    19.4600  -29.1900
            7   C1x C    21.9100  -31.9900
            8   C1x C    23.1000  -31.2900
            9   C1y C    23.1000  -29.8900
            10  C1z C    21.9100  -29.1900
            11  C1y C    24.2900  -29.1900
            12  C1z C    24.2900  -27.7900
            13  C1x C    23.1000  -27.0900
            14  C1y C    21.9100  -27.7900
            15  O5x O    17.0800  -31.9900
            16  C1a C    20.7200  -28.4900
            17  O1a O    20.7200  -27.0900
            18  C1a C    24.2900  -26.3900
            19  X   F    21.9100  -30.5900
            20  C1x C    26.7149  -29.1900
            21  C1x C    26.7149  -27.7900
            22  C1z C    25.5024  -27.0900
            23  C5a C    25.5024  -25.6902
            24  O5a O    24.2732  -24.9803
            25  C1b C    26.6980  -24.9998
            26  O7a O    27.8852  -25.6852
            27  C7a C    29.0766  -24.9972
            28  C1a C    30.2659  -25.6839
            29  O6a O    29.0767  -23.5903
            30  O1a O    26.6979  -26.3996
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   22  30 1 #Down
///
ENTRY       D00987                      Drug
NAME        Cabergoline (JP18/USP/INN);
            Cabaser (TN);
            Dostinex (TN)
FORMULA     C26H37N5O2
EXACT_MASS  451.2947
MOL_WEIGHT  451.6043
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08187
            Therapeutic category: 1169
            ATC code: G02CB03 N04BC06
            Product: D00987<JP/US>
EFFICACY    Antiparkinsonian, Antidyskinetic, Dopamine D2 receptor agonist, Prolactin inhibitor
  DISEASE   Hyperprolactinemic [DS:H01388]
COMMENT     Ergot alkaloid derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            PRL [HSA:5617] [KO:K05439]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 81409-90-7
            PubChem: 7848050
            ChEBI: 3286
            LigandBox: D00987
            NIKKAJI: J134.029H
ATOM        33
            1   C1y C    16.1698  -12.6119
            2   C8y C    14.9855  -13.3060
            3   C1y C    17.3599  -13.3003
            4   C1x C    16.1698  -11.2350
            5   C8y C    14.9855  -14.6829
            6   C8x C    13.7895  -12.6176
            7   N1y N    18.5501  -12.6119
            8   C1x C    17.3658  -14.6771
            9   C1y C    17.3599  -10.5524
            10  C8y C    16.1698  -15.3656
            11  C8y C    13.7895  -15.3656
            12  C8x C    12.6052  -13.3060
            13  C1x C    18.5501  -11.2350
            14  C1b C    19.7344  -13.2944
            15  C5a C    17.3482   -9.1755
            16  C8x C    16.1698  -16.7424
            17  N4x N    13.7895  -16.7424
            18  C8x C    12.5993  -14.6829
            19  C2b C    20.9245  -12.6059
            20  N1c N    18.5384   -8.4871
            21  O5a O    16.1581   -8.4871
            22  C2a C    22.1088  -13.2886
            23  C5a C    18.5325   -7.1104
            24  C1b C    19.7227   -9.1698
            25  N1b N    19.7168   -6.4277
            26  O5a O    17.3365   -6.4277
            27  C1b C    20.9187   -8.4813
            28  C1b C    20.9070   -7.1045
            29  C1b C    22.1030   -9.1640
            30  C1a C    22.0913   -6.4220
            31  N1c N    23.2931   -8.4756
            32  C1a C    24.4774   -9.1581
            33  C1a C    23.9698   -7.2796
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33    8  10 1
            34    9  13 1
            35   12  18 1
            36   16  17 1
///
ENTRY       D00988                      Drug
NAME        Gonadorelin hydrochloride (USP);
            Factrel (TN)
FORMULA     C55H75N17O13. xHCl
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: H01CA01 V04CM01
            Chemical structure group: DG00499
            Product (DG00499): D03267<JP>
EFFICACY    Gonadotropin-releasing hormone receptor agonist
COMMENT     synthetic gonadotropin-releasing hormone
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 51952-41-1
            PubChem: 7848051
            ChEBI: 5521
            LigandBox: D00988
            NIKKAJI: J2.200.282A
ATOM        86
            1   X   Cl   33.0404  -12.9694
            2   C8y C    12.8828  -12.9335
            3   C8y C    12.4420  -14.2464
            4   C8y C    14.2706  -12.9335
            5   C8x C    12.1983  -11.7052
            6   C1b C    11.2512  -14.9308
            7   C8x C    13.5671  -15.0714
            8   N4x N    14.6924  -14.2651
            9   C8x C    14.9831  -11.7427
            10  C8x C    12.9016  -10.5050
            11  C1c C    11.2607  -16.3185
            12  C8x C    14.2986  -10.5238
            13  N1b N    10.0509  -17.0124
            14  C5a C    12.4515  -17.0029
            15  C5a C     8.8602  -16.3280
            16  N1b N    13.6422  -16.3185
            17  O5a O    12.4515  -18.3908
            18  C1c C     7.6694  -17.0217
            19  O5a O     8.8602  -14.9401
            20  C1c C    14.8332  -16.9937
            21  C1b C     7.6694  -18.4001
            22  N1b N     6.4691  -16.3372
            23  C5a C    16.0428  -16.3092
            24  C1b C    14.8425  -18.3813
            25  C8y C     8.8697  -19.0847
            26  C5a C     5.2689  -17.0312
            27  N1b N    17.2243  -16.9844
            28  O5a O    16.0428  -14.9213
            29  O1a O    16.0428  -19.0659
            30  C8x C    10.1719  -18.6284
            31  N4x N     8.9158  -20.4774
            32  C1y C     4.0874  -16.3372
            33  O5a O     5.2689  -18.4188
            34  C1c C    18.4246  -16.2997
            35  N5x N    11.0274  -19.7120
            36  C8x C    10.2419  -20.8702
            37  N1x N     4.0641  -14.9619
            38  C1x C     2.7788  -16.7637
            39  C1b C    18.4246  -14.9120
            40  C5a C    19.6341  -16.9844
            41  C5x C     2.7670  -14.5570
            42  C1x C     1.9751  -15.6736
            43  C8y C    19.6341  -14.2088
            44  N1b N    20.8155  -16.2809
            45  O5a O    19.6341  -18.3625
            46  O5x O     2.3264  -13.2305
            47  C8x C    20.8155  -14.9120
            48  C8x C    19.6153  -12.8209
            49  C1b C    22.0155  -16.9749
            50  C8x C    22.0155  -14.2088
            51  C8x C    20.8060  -12.1365
            52  C5a C    23.2066  -16.2809
            53  C8y C    22.0155  -12.8209
            54  N1b N    24.4070  -16.9656
            55  O5a O    23.2066  -14.9025
            56  O1a O    23.2066  -12.1270
            57  C1c C    25.5977  -16.2809
            58  C5a C    26.8073  -16.9469
            59  C1b C    25.5977  -14.8933
            60  N1b N    28.0075  -16.2717
            61  O5a O    26.8073  -18.3440
            62  C1c C    26.8073  -14.1901
            63  C1c C    29.1890  -16.9469
            64  C1a C    26.7980  -12.8022
            65  C1a C    28.0075  -14.8933
            66  C5a C    30.3893  -16.2622
            67  C1b C    29.1890  -18.3440
            68  N1y N    31.5238  -16.9469
            69  O5a O    30.3893  -14.8838
            70  C1b C    28.0075  -19.0190
            71  C1y C    32.9114  -16.9094
            72  C1x C    31.1300  -18.2690
            73  C1b C    28.0075  -20.4068
            74  C1x C    33.3710  -18.2127
            75  C5a C    34.1117  -16.2154
            76  C1x C    32.2645  -19.0565
            77  N1b N    26.7980  -21.1005
            78  N1b N    35.3027  -16.9094
            79  O5a O    34.1117  -14.8275
            80  C2c C    25.5882  -20.4068
            81  N1a N    25.5882  -19.0097
            82  N2a N    24.3787  -21.1005
            83  C1b C    36.4886  -16.2335
            84  C5a C    37.6860  -16.9338
            85  N1a N    38.8800  -16.2533
            86  O5a O    37.6782  -18.3399
BOND        90
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9    11   6 1 #Up
            10    9  12 2
            11   11  13 1
            12   11  14 1
            13   13  15 1
            14   14  16 1
            15   14  17 2
            16   15  18 1
            17   15  19 2
            18   16  20 1
            19   18  21 1 #Down
            20   18  22 1
            21   20  23 1
            22   20  24 1 #Down
            23   21  25 1
            24   22  26 1
            25   23  27 1
            26   23  28 2
            27   24  29 1
            28   25  30 2
            29   25  31 1
            30   32  26 1 #Down
            31   26  33 2
            32   27  34 1
            33   30  35 1
            34   31  36 1
            35   32  37 1
            36   32  38 1
            37   34  39 1 #Up
            38   34  40 1
            39   37  41 1
            40   38  42 1
            41   39  43 1
            42   40  44 1
            43   40  45 2
            44   41  46 2
            45   43  47 2
            46   43  48 1
            47   44  49 1
            48   47  50 1
            49   48  51 2
            50   49  52 1
            51   50  53 2
            52   52  54 1
            53   52  55 2
            54   53  56 1
            55   54  57 1
            56   57  58 1
            57   57  59 1 #Up
            58   58  60 1
            59   58  61 2
            60   59  62 1
            61   60  63 1
            62   62  64 1
            63   62  65 1
            64   63  66 1
            65   63  67 1 #Down
            66   66  68 1
            67   66  69 2
            68   67  70 1
            69   68  71 1
            70   68  72 1
            71   70  73 1
            72   71  74 1
            73   71  75 1 #Down
            74   72  76 1
            75   73  77 1
            76   75  78 1
            77   75  79 2
            78   77  80 1
            79   80  81 1
            80   80  82 2
            81    7   8 1
            82   10  12 1
            83   35  36 2
            84   41  42 1
            85   51  53 1
            86   74  76 1
            87   78  83 1
            88   83  84 1
            89   84  85 1
            90   84  86 2
BRACKET     1    31.5700  -13.8600   31.5700  -12.0400
            1    33.8100  -12.0400   33.8100  -13.8600
            1  x
  ORIGINAL  1    1
  REPEAT    1 
///
ENTRY       D00989                      Drug
NAME        Leuprolide acetate (USP);
            Leuprorelin acetate (JP18);
            Lupron (TN);
            Lutrate (TN);
            Eligard (TN);
            Fensolvi (TN)
FORMULA     C59H84N16O12. C2H4O2
EXACT_MASS  1268.6666
MOL_WEIGHT  1269.4502
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: L02AE02
            Chemical structure group: DG00730
            Product (DG00730): D00989<JP/US> D12337<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
  DISEASE   Endometriosis [DS:H01639]
            Uterine leiomyomata [DS:H01640]
            Central precocious puberty [DS:H02018]
            Prostate cancer [DS:H00024]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 74381-53-6
            PubChem: 7848052
            ChEBI: 63597
            LigandBox: D00989
            NIKKAJI: J294.522C
ATOM        91
            1   C6a C    23.3263  -21.2463
            2   C1a C    22.1044  -21.9542
            3   O6a O    24.5383  -21.9443
            4   O6a O    23.3164  -19.8402
            5   C1c C    19.2124  -15.3004
            6   N1b N    18.0037  -15.9403
            7   C5a C    20.4211  -15.9403
            8   C5a C    16.7951  -15.3004
            9   N1b N    21.5587  -15.2293
            10  O5a O    20.4211  -17.2911
            11  C1c C    15.5864  -16.0114
            12  O5a O    16.7951  -13.8784
            13  C1c C    22.7673  -15.8692
            14  N1b N    14.3777  -15.3004
            15  C5a C    23.9760  -15.2293
            16  C5a C    13.1691  -16.0114
            17  N1b N    25.1847  -15.8692
            18  O5a O    23.9760  -13.8073
            19  C1y C    11.9604  -15.3715
            20  O5a O    13.1691  -17.4333
            21  C1c C    26.3933  -15.1582
            22  C1x C    10.6806  -15.7981
            23  N1x N    11.9604  -13.9495
            24  C1b C    26.3933  -13.8073
            25  C5a C    27.6020  -15.8692
            26  C1x C     9.8986  -14.6605
            27  C5x C    10.6806  -13.5940
            28  C8y C    27.5309  -13.0963
            29  N1b N    28.8107  -15.1582
            30  O5a O    27.6020  -17.2911
            31  O5x O    10.2540  -12.2432
            32  C8x C    28.8107  -13.7362
            33  C8x C    27.5309  -11.6744
            34  C1c C    30.0904  -15.8692
            35  C8x C    30.0193  -13.0252
            36  C8x C    28.7396  -10.9634
            37  C5a C    31.2991  -15.1582
            38  C8y C    30.0193  -11.6744
            39  N1b N    32.5078  -15.8692
            40  O5a O    31.2991  -13.7362
            41  O1a O    31.1569  -10.9634
            42  C1c C    33.6453  -15.1582
            43  C5a C    34.8540  -15.7981
            44  N1b N    36.0627  -15.0871
            45  O5a O    34.8540  -17.2200
            46  C1c C    37.2714  -15.7981
            47  C5a C    38.4800  -15.0871
            48  C1b C    37.2714  -17.2200
            49  N1y N    39.7598  -15.7270
            50  O5a O    38.4800  -13.6651
            51  C1y C    41.1107  -15.7270
            52  C1x C    39.3332  -17.0778
            53  C1x C    41.5372  -17.0778
            54  C5a C    42.3904  -15.0160
            55  C1x C    40.3997  -17.8599
            56  N1b N    43.6702  -15.7981
            57  O5a O    42.3904  -13.5229
            58  C1b C    19.2124  -13.8784
            59  C8y C    20.4922  -13.2385
            60  C8y C    20.9188  -11.9588
            61  C8x C    21.6298  -14.0206
            62  C8y C    22.2696  -11.9588
            63  C8x C    20.2078  -10.7501
            64  N4x N    22.7673  -13.2385
            65  C8x C    22.9806  -10.6790
            66  C8x C    20.9188   -9.5414
            67  C8x C    22.2696   -9.5414
            68  C1b C    15.5864  -17.4333
            69  C8y C    16.7951  -18.1443
            70  C8x C    16.7951  -19.4952
            71  N5x N    18.0748  -19.9929
            72  C8x C    18.9280  -18.9264
            73  N4x N    18.2170  -17.7177
            74  C1b C    22.7673  -17.2911
            75  O1a O    23.9987  -18.0021
            76  C1b C    30.1079  -17.2910
            77  C1c C    31.3348  -17.9794
            78  C1a C    32.5730  -17.2436
            79  C1a C    31.3521  -19.4240
            80  C1b C    33.6655  -13.7371
            81  C1c C    34.8918  -13.0520
            82  C1a C    36.1253  -13.7879
            83  C1a C    34.9118  -11.6034
            84  C1b C    44.9105  -15.1025
            85  C1a C    46.1028  -15.8110
            86  C1b C    38.4988  -17.9379
            87  C1b C    38.4988  -19.3599
            88  N1b N    37.2564  -20.0774
            89  C2c C    36.0305  -19.3696
            90  N1a N    34.8305  -20.0625
            91  N2a N    36.0300  -17.9314
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     5   7 1
            6     6   8 1
            7     7   9 1
            8     7  10 2
            9     8  11 1
            10    8  12 2
            11    9  13 1
            12   11  14 1
            13   13  15 1
            14   14  16 1
            15   15  17 1
            16   15  18 2
            17   16  19 1
            18   16  20 2
            19   17  21 1
            20   19  22 1
            21   19  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 1
            25   23  27 1
            26   24  28 1
            27   25  29 1
            28   25  30 2
            29   27  31 2
            30   28  32 2
            31   28  33 1
            32   29  34 1
            33   32  35 1
            34   33  36 2
            35   34  37 1
            36   35  38 2
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   39  42 1
            41   42  43 1
            42   43  44 1
            43   43  45 2
            44   44  46 1
            45   46  47 1
            46   46  48 1
            47   47  49 1
            48   47  50 2
            49   49  51 1
            50   49  52 1
            51   51  53 1
            52   51  54 1
            53   52  55 1
            54   54  56 1
            55   54  57 2
            56   26  27 1
            57   36  38 1
            58   53  55 1
            59    5  58 1
            60   58  59 1
            61   59  60 1
            62   60  62 2
            63   60  63 1
            64   61  64 1
            65   62  65 1
            66   63  66 2
            67   65  67 2
            68   62  64 1
            69   66  67 1
            70   61  59 2
            71   11  68 1
            72   68  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 2
            76   72  73 1
            77   73  69 1
            78   13  74 1
            79   74  75 1
            80   34  76 1
            81   76  77 1
            82   77  78 1
            83   77  79 1
            84   42  80 1
            85   80  81 1
            86   81  82 1
            87   81  83 1
            88   56  84 1
            89   84  85 1
            90   48  86 1
            91   86  87 1
            92   87  88 1
            93   88  89 1
            94   89  90 1
            95   89  91 2
///
ENTRY       D00990                      Drug
NAME        Nafarelin acetate (USAN);
            Nafarelin acetate hydrate (JAN);
            Synarel (TN)
FORMULA     C66H83N17O13. (C2H4O2)x. yH2O
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: H01CA02
            Chemical structure group: DG00500
            Product (DG00500): D00990<JP/US>
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor agonist
  DISEASE   Central precocious puberty [DS:H00937]
            Endometriosis [DS:H01639]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 86220-42-0
            PubChem: 7848053
            ChEBI: 7446
            LigandBox: D00990
ATOM        101
            1   C8y C    12.5147  -13.1477
            2   C8y C    12.9208  -11.8245
            3   C1b C    11.3224  -13.8346
            4   C8x C    13.6451  -13.9469
            5   C8y C    14.2943  -11.8186
            6   C8x C    12.2281  -10.6508
            7   C1c C    11.3224  -15.2140
            8   N4x N    14.7438  -13.1230
            9   C8x C    14.9683  -10.6133
            10  C8x C    12.8892   -9.4457
            11  N1b N    10.1303  -15.9067
            12  C5a C    12.5147  -15.9067
            13  C8x C    14.2757   -9.4271
            14  C5a C     8.9379  -15.2140
            15  N1b N    13.7072  -15.2140
            16  O5a O    12.5147  -17.2802
            17  C1c C     7.7456  -15.9067
            18  O5a O     8.9379  -13.8346
            19  C1c C    14.8993  -15.9067
            20  C1b C     7.7456  -17.2802
            21  N1b N     6.5535  -15.2140
            22  C5a C    16.1046  -15.2140
            23  C1b C    14.8993  -17.2802
            24  C8y C     8.9379  -17.9671
            25  C5a C     5.3611  -15.9067
            26  N1b N    17.2909  -15.9067
            27  O5a O    16.1046  -13.8346
            28  O1a O    16.1046  -17.9671
            29  C8x C    10.2461  -17.5408
            30  N5x N     8.9551  -19.3649
            31  C1y C     4.1631  -15.2140
            32  O5a O     5.3611  -17.2802
            33  C1c C    18.4832  -15.2140
            34  N4x N    11.0651  -18.6450
            35  C8x C    10.2771  -19.7822
            36  C1x C     2.8671  -15.6762
            37  N1x N     4.1357  -13.8301
            38  C1b C    18.4832  -13.8346
            39  C5a C    19.6941  -15.9067
            40  C1x C     2.0593  -14.5662
            41  C5x C     2.8228  -13.4352
            42  C8y C    19.6941  -13.1477
            43  N1b N    20.8675  -15.2140
            44  O5a O    19.6754  -17.1247
            45  O5x O     2.3749  -12.1246
            46  C8x C    20.8675  -13.8346
            47  C8x C    19.6754  -11.7683
            48  C1c C    22.0788  -15.9067
            49  C8x C    22.0600  -13.1477
            50  C8x C    20.8675  -11.0815
            51  C1b C    22.0274  -18.0854
            52  C5a C    23.2710  -15.2140
            53  C8y C    22.0600  -11.7683
            54  C8y C    20.8351  -18.7791
            55  N1b N    24.4632  -15.9067
            56  O5a O    23.2710  -13.8346
            57  O1a O    23.2524  -11.0815
            58  C8x C    20.8351  -20.1457
            59  C8x C    19.6428  -18.0854
            60  C1c C    25.6557  -15.2140
            61  C8y C    19.6428  -20.8454
            62  C8x C    18.4506  -18.7791
            63  C5a C    26.8478  -15.9067
            64  C1b C    25.6557  -13.8346
            65  C8y C    18.4506  -20.1457
            66  C8x C    19.6428  -22.2248
            67  N1b N    28.0531  -15.2140
            68  O5a O    26.8478  -17.2802
            69  C1c C    26.8478  -13.1477
            70  C8x C    17.2769  -20.8454
            71  C8x C    18.4506  -22.9176
            72  C1c C    29.2452  -15.9067
            73  C1a C    28.0531  -13.8346
            74  C1a C    26.8478  -11.7683
            75  C8x C    17.2769  -22.2121
            76  C5a C    30.4375  -15.2140
            77  C1b C    29.2452  -17.2802
            78  N1y N    31.6299  -15.9067
            79  O5a O    30.4375  -13.8346
            80  C1b C    28.0531  -17.9671
            81  C1y C    33.0034  -15.8625
            82  C1x C    31.1991  -17.2241
            83  C1b C    28.0531  -19.3595
            84  C1x C    33.4339  -17.2371
            85  C5a C    34.1958  -15.2269
            86  C1x C    32.3106  -18.0292
            87  N1b N    26.8478  -20.0462
            88  N1b N    35.3879  -15.9325
            89  O5a O    34.1958  -13.8532
            90  C2c C    25.6557  -19.3595
            91  N1a N    25.6557  -17.9671
            92  N2a N    24.4632  -20.0462
            93  C1b C    36.6087  -15.2204
            94  C5a C    37.8121  -15.9076
            95  N1a N    39.0197  -15.2028
            96  O5a O    37.8184  -17.2899
            97  C6a C     5.0090  -20.9680
            98  C1a C     3.7981  -21.6794
            99  O6a O     6.2199  -21.6794
            100 O6a O     5.0661  -19.5627
            101 O0  O    11.4975  -21.7416
BOND        106
            1     1   4 2
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 2
            8     7  11 1
            9     7  12 1
            10    9  13 2
            11   11  14 1
            12   12  15 1
            13   12  16 2
            14   14  17 1
            15   14  18 2
            16   15  19 1
            17   17  20 1
            18   17  21 1
            19   19  22 1
            20   19  23 1
            21   20  24 1
            22   21  25 1
            23   22  26 1
            24   22  27 2
            25   23  28 1
            26   24  29 2
            27   24  30 1
            28   25  31 1
            29   25  32 2
            30   26  33 1
            31   29  34 1
            32   30  35 2
            33   31  36 1
            34   31  37 1
            35   33  38 1
            36   33  39 1
            37   36  40 1
            38   37  41 1
            39   38  42 1
            40   39  43 1
            41   39  44 2
            42   41  45 2
            43   42  46 2
            44   42  47 1
            45   43  48 1
            46   46  49 1
            47   47  50 2
            48   48  51 1
            49   48  52 1
            50   49  53 2
            51   51  54 1
            52   52  55 1
            53   52  56 2
            54   53  57 1
            55   54  58 2
            56   54  59 1
            57   55  60 1
            58   58  61 1
            59   59  62 2
            60   60  63 1
            61   60  64 1
            62   61  65 2
            63   61  66 1
            64   63  67 1
            65   63  68 2
            66   64  69 1
            67   65  70 1
            68   66  71 2
            69   67  72 1
            70   69  73 1
            71   69  74 1
            72   70  75 2
            73   72  76 1
            74   72  77 1
            75   76  78 1
            76   76  79 2
            77   77  80 1
            78   78  81 1
            79   78  82 1
            80   80  83 1
            81   81  84 1
            82   81  85 1
            83   82  86 1
            84   83  87 1
            85   85  88 1
            86   85  89 2
            87   87  90 1
            88   90  91 1
            89   90  92 2
            90    5   8 1
            91   10  13 1
            92   34  35 1
            93   40  41 1
            94   50  53 1
            95   62  65 1
            96   71  75 1
            97   84  86 1
            98    1   2 1
            99    1   3 1
            100  88  93 1
            101  93  94 1
            102  94  95 1
            103  94  96 2
            104  97  98 1
            105  97  99 1
            106  97 100 2
BRACKET     1     2.1700  -22.8900    2.1700  -18.6900
            1     7.4900  -18.6900    7.4900  -22.8900
            1  x
  ORIGINAL  1   97  98  99 100
  REPEAT    1 
            2     9.6600  -22.8200    9.6600  -20.7200
            2    12.0400  -20.7200   12.0400  -22.8200
            2  y
  ORIGINAL  2  101
  REPEAT    2 
///
ENTRY       D00991                      Drug
NAME        Aurothioglucose (USP);
            Solganal (TN)
FORMULA     C6H11AuO5S
EXACT_MASS  391.9993
MOL_WEIGHT  392.1801
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01912  Gold preparations
REMARK      Same as: C08193
            ATC code: M01CB04
EFFICACY    Antirheumatic
COMMENT     Gold preparation
INTERACTION  
DBLINKS     CAS: 12192-57-3
            PubChem: 7848054
            ChEBI: 2930
            NIKKAJI: J34.142H
ATOM        13
            1   C1y C    19.9992  -15.9966
            2   O2x O    21.2157  -15.2923
            3   C1y C    19.9992  -17.3937
            4   C1b C    18.7825  -15.2923
            5   C1y C    22.4208  -15.9966
            6   C1y C    21.2157  -18.0923
            7   O1a O    18.7825  -18.0923
            8   O1a O    17.5716  -15.9908
            9   C1y C    22.4208  -17.3937
            10  S2a S    23.6375  -15.2923
            11  O1a O    21.2157  -19.4895
            12  O1a O    23.6375  -18.0923
            13  Z   Au   24.8425  -15.9966
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       D00992                      Drug
NAME        Gold sodium thiomalate (USP);
            Sodium aurothiomalate (JP18);
            Myochrysine (TN)
FORMULA     C4H3AuO4S. xNa. (2-x)H
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01912  Gold preparations
REMARK      Therapeutic category: 4420
            ATC code: M01CB01
            Product: D00992<JP>
EFFICACY    Antirheumatic
INTERACTION  
DBLINKS     CAS: 12244-57-4
            PubChem: 7848055
            ChEBI: 5516
            NIKKAJI: J253.004J
ATOM        11
            1   C1c C    17.4192  -17.1543
            2   C1b C    16.2035  -16.4533
            3   C6a C    18.6289  -16.4533
            4   S2a S    17.4192  -18.5570
            5   C6a C    14.9925  -17.1543
            6   O6a O    18.6289  -15.0566
            7   O6a O    19.8444  -17.1543 #-
            8   Z   Au   18.6289  -19.2533
            9   O6a O    14.9925  -18.5570
            10  O6a O    13.7827  -16.4533 #-
            11  Z   Na   23.1360  -17.1945 #+
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
BRACKET     1    22.3300  -18.2700   22.3300  -15.7500
            1    24.7100  -15.7500   24.7100  -18.2700
            1  x
  ORIGINAL  1   11
  REPEAT    1 
            2    27.2300  -18.4800   27.2300  -15.8900
            2    29.4000  -15.8900   29.4000  -18.4800
            2  2-x
  ORIGINAL  2   12
  REPEAT    2 
///
ENTRY       D00993                      Drug
NAME        Meclofenoxate (INN)
FORMULA     C12H16ClNO3
EXACT_MASS  257.0819
MOL_WEIGHT  257.7133
REMARK      Same as: C08195
            ATC code: N06BX01
            Chemical structure group: DG00975
            Product (DG00975): D02243<JP>
EFFICACY    Nootropic, Stimulant (central)
DBLINKS     CAS: 51-68-3
            PubChem: 7848056
            ChEBI: 6712
            LigandBox: D00993
            NIKKAJI: J4.124F
ATOM        17
            1   C1a C    11.4100   -8.4000
            2   N1c N    12.6224   -7.7000
            3   C1b C    13.8349   -8.4000
            4   C1b C    15.0473   -7.7000
            5   O7a O    16.2597   -8.4000
            6   C7a C    17.4722   -7.7000
            7   C1b C    18.6846   -8.4000
            8   O2a O    19.8970   -7.7000
            9   C8y C    21.1095   -8.4000
            10  C8x C    21.1095   -9.7997
            11  C8x C    22.3219  -10.4997
            12  C8y C    23.5344   -9.7997
            13  C8x C    23.5344   -8.4000
            14  C8x C    22.3219   -7.7000
            15  X   Cl   24.7361  -10.4936
            16  O6a O    17.4722   -6.3003
            17  C1a C    12.6224   -6.3002
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12  15 1
            16    6  16 2
            17    2  17 1
///
ENTRY       D00994                      Drug
NAME        Edrophonium chloride (JP18/USP/INN);
            Enlon (TN);
            Tensilon (TN)
FORMULA     C10H16NO. Cl
EXACT_MASS  201.092
MOL_WEIGHT  201.6931
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Therapeutic category: 7229
            ATC code: V04CX07
            Product: D00994<JP>
EFFICACY    Antidote (to curare principles), Diagnostic aid (myasthenia gravis)
  DISEASE   Myasthenia gravis (emergency treatment) [DS:H01594]
COMMENT     Reversible cholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 116-38-1
            PubChem: 7848057
            ChEBI: 4759
            LigandBox: D00994
            NIKKAJI: J259.353J
ATOM        13
            1   X   Cl   26.0173  -22.4203 #-
            2   C8y C    19.6834  -21.6392
            3   C8x C    19.6834  -23.0409
            4   C8x C    20.8974  -23.7418
            5   C8x C    22.1114  -23.0409
            6   C8y C    22.1114  -21.6392
            7   C8x C    20.8974  -20.9383
            8   O1a O    18.4695  -20.9383
            9   N1d N    23.3441  -20.9272 #+
            10  C1b C    24.5509  -21.6238
            11  C1a C    25.7348  -20.9402
            12  C1a C    23.3441  -19.5254
            13  C1a C    23.3441  -22.3290
BOND        12
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     2   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11    9  12 1
            12    9  13 1
///
ENTRY       D00995                      Drug
NAME        Neostigmine bromide (JAN/USP/INN);
            Vagostigmin (TN)
FORMULA     C12H19N2O2. Br
EXACT_MASS  302.063
MOL_WEIGHT  303.1955
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01719  Parasympathomimetic agent
REMARK      Same as: C08197
            Therapeutic category: 1233
            ATC code: N07AA01 S01EB06
            Chemical structure group: DG00987
            Product (DG00987): D00995<JP> D00998<JP/US>
EFFICACY    Parasympathomimetic, Acetylcholinesterase inhibitor
COMMENT     Physostigmine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 114-80-7
            PubChem: 7848058
            ChEBI: 179557
            LigandBox: D00995
            NIKKAJI: J139.050C
ATOM        17
            1   C8y C    23.6886  -16.9984
            2   C8x C    24.9088  -16.2918
            3   C8x C    23.6943  -18.4055
            4   O7a O    22.4740  -16.2978
            5   C8y C    26.1232  -16.9984
            6   C8x C    24.9088  -19.1061
            7   C7a C    21.2597  -17.0042
            8   C8x C    26.1232  -18.3997
            9   N1d N    27.3435  -16.2918 #+
            10  N1c N    20.0394  -16.3035
            11  O6a O    21.2597  -18.4114
            12  C1a C    28.5228  -15.5096
            13  C1a C    26.6779  -15.2294
            14  C1a C    28.1667  -17.5004
            15  C1a C    18.8308  -17.0101
            16  C1a C    20.0394  -14.8965
            17  X   Br   31.2903  -17.3137 #-
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1
///
ENTRY       D00996                      Drug
NAME        Epinephrine hydrochloride (JAN);
            Adrenalin chloride (TN)
FORMULA     C9H13NO3. HCl
EXACT_MASS  219.0662
MOL_WEIGHT  219.6654
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      ATC code: A01AD01 B02BC09 C01CA24 R01AA14 R03AA01 S01EA01
            Chemical structure group: DG00013
            Product (DG00013): D00095<JP/US>
            Product (mixture): D11290<US> D11569<US>
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 55-31-2
            PubChem: 7848059
            ChEBI: 6213
            LigandBox: D00996
            NIKKAJI: J231.250F
ATOM        14
            1   X   Cl   16.4509  -13.8031
            2   C8y C    10.1428  -11.1333
            3   C8x C    10.1428  -12.5484
            4   C8x C     8.9257  -10.4344
            5   C1c C    11.3483  -10.4344
            6   C8x C     8.9257  -13.2589
            7   C8y C     7.7142  -11.1333
            8   C1b C    12.5596  -11.1275
            9   O1a O    11.3483   -9.0368
            10  C8y C     7.7142  -12.5484
            11  N1b N    13.7591  -10.4287
            12  O1a O     6.5030  -13.2356
            13  O1a O     6.5077  -10.4365
            14  C1a C    14.9684  -11.1206
BOND        13
            1     2   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Up
            7     6  10 2
            8     8  11 1
            9    10  12 1
            10    7  10 1
            11    7  13 1
            12    2   3 2
            13   11  14 1
///
ENTRY       D00997                      Drug
NAME        Tolazoline hydrochloride (JAN/USP);
            Priscoline (TN)
FORMULA     C10H12N2. HCl
EXACT_MASS  196.0767
MOL_WEIGHT  196.6766
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
REMARK      ATC code: C04AB02 M02AX02
            Chemical structure group: DG00281
EFFICACY    Vasodilator (peripheral), alpha-Adrenergic receptor antagonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 59-97-2
            PubChem: 7848060
            ChEBI: 9615
            LigandBox: D00997
            NIKKAJI: J231.280H
ATOM        13
            1   X   Cl   18.6900  -23.3800
            2   C8x C    15.4700  -21.9800
            3   C8x C    15.4700  -23.3800
            4   C8x C    14.2800  -24.0800
            5   C8x C    13.0200  -23.3800
            6   C8x C    13.0200  -21.9800
            7   C8y C    14.2800  -21.2800
            8   C1b C    14.2800  -19.8800
            9   C2y C    15.4700  -19.1800
            10  N2x N    15.4700  -17.7800
            11  C1x C    16.8000  -17.3600
            12  C1x C    17.6400  -18.4800
            13  N1x N    16.8000  -19.6000
BOND        13
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 1
///
ENTRY       D00998                      Drug
NAME        Neostigmine methylsulfate (JP18/USP);
            Bloxiverz (TN);
            Prostigmin (TN)
FORMULA     C12H19N2O2. CH3SO4
EXACT_MASS  334.1199
MOL_WEIGHT  334.3886
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01719  Parasympathomimetic agent
REMARK      Same as: C08200
            Therapeutic category: 1233
            ATC code: N07AA01 S01EB06
            Chemical structure group: DG00987
            Product (DG00987): D00995<JP> D00998<JP/US>
            Product (mixture): D04114<JP> D09186<JP>
EFFICACY    Parasympathomimetic, Acetylcholinesterase inhibitor
COMMENT     Physostigmine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 51-60-5
            PubChem: 7848061
            ChEBI: 7516
            LigandBox: D00998
            NIKKAJI: J262.808B
ATOM        22
            1   C8y C    21.6932  -17.0217
            2   C8x C    22.9128  -16.3157
            3   C8x C    21.6932  -18.4279
            4   O7a O    20.4737  -16.3214
            5   C8y C    24.1207  -17.0217
            6   C8x C    22.9128  -19.1281
            7   C7a C    19.2600  -17.0274
            8   C8x C    24.1207  -18.4221
            9   N1d N    25.3402  -16.3157 #+
            10  N1c N    18.0405  -16.3274
            11  O6a O    19.2600  -18.4338
            12  C1a C    26.7988  -15.3937
            13  C1a C    24.6750  -15.2537
            14  C1a C    26.1630  -17.5234
            15  C1a C    16.8326  -17.0334
            16  C1a C    18.0405  -14.9210
            17  S4a S    32.7856  -17.4302
            18  O2a O    31.4201  -17.4243
            19  O1d O    32.7739  -18.7022
            20  O1d O    32.7272  -15.8138
            21  O1d O    34.1686  -17.4302 #-
            22  C1a C    30.6791  -16.3389
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1
            17   17  18 1
            18   17  19 2
            19   17  20 2
            20   17  21 1
            21   18  22 1
///
ENTRY       D00999                      Drug
NAME        Acetylcholine chloride (JP18/USP/INN);
            Miochol (TN)
FORMULA     C7H16NO2. Cl
EXACT_MASS  181.087
MOL_WEIGHT  181.6604
CLASS       Cardiovascular agent
             DG01532  Nicotinic cholinergic receptor agonist
            Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG02974  ACHE substrate
REMARK      Same as: C08201
            Therapeutic category: 1232 7222
            ATC code: S01EB09
            Chemical structure group: DG01133
            Product (DG01133): D00999<JP/US>
EFFICACY    Miotic, Vasodilator (peripheral), Cholinergic receptor agonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
METABOLISM  Enzyme: ACHE [HSA:43]
INTERACTION  
DBLINKS     CAS: 60-31-1
            PubChem: 7848062
            ChEBI: 2417
            LigandBox: D00999
            NIKKAJI: J231.275A
ATOM        11
            1   N1d N    17.4483  -17.4183 #+
            2   C1b C    18.5738  -18.0657
            3   C1a C    16.6728  -15.9663
            4   C1a C    15.9437  -17.4126
            5   C1a C    16.6728  -18.8646
            6   C1b C    19.7051  -17.4183
            7   O7a O    20.8363  -18.0657
            8   C7a C    21.9677  -17.4183
            9   C1a C    23.0874  -18.0657
            10  O6a O    21.9677  -16.1121
            11  X   Cl   26.5628  -17.6982 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D01000                      Drug
NAME        Bethanechol chloride (JP18/USP);
            Urecholine (TN)
FORMULA     C7H17N2O2. Cl
EXACT_MASS  196.0979
MOL_WEIGHT  196.6751
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
REMARK      Same as: C08202
            Therapeutic category: 1231
            ATC code: N07AB02
            Chemical structure group: DG00991
            Product (DG00991): D01000<JP/US>
EFFICACY    Prokinetic, Muscarinic acetylcholine receptor agonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 590-63-6
            PubChem: 7848063
            ChEBI: 3085
            LigandBox: D01000
            NIKKAJI: J277.869F
ATOM        12
            1   N1d N    20.0900  -17.0100 #+
            2   C1b C    21.2100  -17.6400
            3   C1a C    19.3200  -15.5400
            4   C1a C    18.6200  -17.0100
            5   C1a C    19.3200  -18.4100
            6   C1c C    22.3300  -17.0100
            7   O7a O    23.5200  -17.6400
            8   C7a C    24.6400  -17.0100
            9   N1a N    25.7600  -17.6400
            10  O6a O    24.6400  -15.6800
            11  C1a C    22.3122  -15.6101
            12  X   Cl   29.1900  -17.2900 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
///
ENTRY       D01001                      Drug
NAME        Ambenonium chloride (JP18/INN);
            Mytelase (TN)
FORMULA     C28H42Cl2N4O2. 2Cl
EXACT_MASS  606.2062
MOL_WEIGHT  608.4707
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01719  Parasympathomimetic agent
REMARK      Therapeutic category: 1231
            ATC code: N07AA30
            Chemical structure group: DG00990
            Product (DG00990): D01001<JP>
EFFICACY    Acetylcholinesterase inhibitor
COMMENT     Quaternary ammonium compound
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 115-79-7
            PubChem: 7848064
            ChEBI: 2628
            LigandBox: D01001
            NIKKAJI: J259.352A
ATOM        38
            1   X   Cl   27.0752  -15.2685 #-
            2   X   Cl   19.4424  -20.2555 #-
            3   N1d N    18.0129  -18.3284 #+
            4   C1b C    16.8053  -17.6283
            5   C1b C    19.2205  -17.6342
            6   C1b C    18.0129  -19.7226
            7   C1b C    17.9838  -16.9225
            8   C8y C    15.5977  -18.3284
            9   C1b C    20.4280  -18.3284
            10  C1a C    16.8053  -20.4226
            11  C1a C    19.1798  -16.1991
            12  C8y C    14.3901  -17.6283
            13  C8x C    15.5977  -19.7226
            14  N1b N    21.6414  -17.6342
            15  C8x C    13.1768  -18.3284
            16  X   Cl   14.3901  -16.2341
            17  C8x C    14.3901  -20.4226
            18  C5a C    22.8490  -18.3341
            19  C8x C    13.1768  -19.7226
            20  C5a C    24.0566  -17.6342
            21  O5a O    22.8490  -19.7285
            22  N1b N    25.2642  -18.3341
            23  O5a O    24.0566  -16.2398
            24  C1b C    26.4777  -17.6400
            25  C1b C    27.6853  -18.3341
            26  N1d N    28.8927  -17.6400 #+
            27  C1b C    30.1003  -18.3400
            28  C1b C    28.8927  -16.2458
            29  C1b C    28.9220  -19.1159
            30  C8y C    31.3079  -17.6400
            31  C1a C    30.1003  -15.5457
            32  C1a C    27.6560  -19.8801
            33  C8y C    32.5098  -18.3458
            34  C8x C    31.3022  -16.2515
            35  C8x C    33.7174  -17.6459
            36  X   Cl   32.5038  -19.7402
            37  C8x C    32.5098  -15.5515
            38  C8x C    33.7174  -16.2515
BOND        37
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     7  11 1
            9     8  12 2
            10    8  13 1
            11    9  14 1
            12   12  15 1
            13   12  16 1
            14   13  17 2
            15   14  18 1
            16   15  19 2
            17   18  20 1
            18   18  21 2
            19   20  22 1
            20   20  23 2
            21   22  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   26  28 1
            26   26  29 1
            27   27  30 1
            28   28  31 1
            29   29  32 1
            30   30  33 2
            31   30  34 1
            32   33  35 1
            33   33  36 1
            34   34  37 2
            35   35  38 2
            36   17  19 1
            37   37  38 1
///
ENTRY       D01002                      Drug
NAME        Cyclopentolate hydrochloride (JP18/USP);
            Cyclogyl (TN)
FORMULA     C17H25NO3. HCl
EXACT_MASS  327.1601
MOL_WEIGHT  327.8462
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 1311
            ATC code: S01FA04
            Chemical structure group: DG01141
            Product (DG01141): D01002<JP/US>
            Product (mixture): D11698<US>
EFFICACY    Mydriatic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 5870-29-1
            PubChem: 7848065
            ChEBI: 4025
            LigandBox: D01002
            NIKKAJI: J220.042B
ATOM        22
            1   X   Cl   29.4700  -22.1900
            2   C8x C    25.9700  -22.7500
            3   C8x C    25.9700  -24.1500
            4   C8x C    24.7100  -24.8500
            5   C8x C    23.5200  -24.1500
            6   C8y C    23.5200  -22.7500
            7   C8x C    24.7100  -22.0500
            8   C1c C    22.2600  -22.0500
            9   C7a C    21.0700  -22.7500
            10  C1z C    22.2600  -20.6500
            11  C1x C    21.1400  -19.8100
            12  C1x C    21.5600  -18.4800
            13  C1x C    22.9600  -18.4800
            14  C1x C    23.3800  -19.8100
            15  O7a O    19.8800  -22.0500
            16  C1b C    18.6900  -22.7500
            17  O6a O    21.0700  -24.1500
            18  C1b C    17.5000  -22.0500
            19  N1c N    16.2400  -22.7500
            20  C1a C    15.0500  -22.0500
            21  O1a O    23.6600  -20.6500
            22  C1a C    16.2400  -24.1500
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15    9  15 1
            16   15  16 1
            17    9  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   10  21 1
            22   19  22 1
///
ENTRY       D01003                      Drug
NAME        Hexocyclium metilsulfate (INN);
            Hexocyclium methyl sulfate;
            Tral (TN)
FORMULA     C20H33N2O. CH3SO4
EXACT_MASS  428.2345
MOL_WEIGHT  428.5859
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AB10
            Chemical structure group: DG00039
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 115-63-9
            PubChem: 7848066
            ChEBI: 5708
            LigandBox: D01003
            NIKKAJI: J388.817G
ATOM        29
            1   C8x C    25.6900  -22.3300
            2   C8x C    26.8800  -21.6300
            3   C8x C    26.8800  -20.2300
            4   C8x C    25.6900  -19.5300
            5   C8y C    24.5000  -20.2300
            6   C8x C    24.5000  -21.5600
            7   C1x C    24.5700  -17.4300
            8   C1y C    23.3100  -18.1300
            9   C1d C    23.3100  -19.4600
            10  C1x C    24.5700  -16.0300
            11  C1x C    23.3800  -15.3300
            12  C1x C    22.1900  -16.0300
            13  C1x C    22.1200  -17.3600
            14  C1b C    22.1200  -20.1600
            15  N1y N    20.9300  -19.4600
            16  C1x C    20.9300  -18.0600
            17  C1x C    19.7400  -17.3600
            18  N2y N    18.5500  -18.0600 #+
            19  C1x C    18.4800  -19.3900
            20  C1x C    19.6700  -20.0900
            21  O1a O    24.5224  -18.7600
            22  C1a C    17.3376  -17.3600
            23  C1a C    17.3376  -18.7600
            24  S4a S    30.5900  -20.5800
            25  O2a O    29.3300  -20.5800
            26  O1d O    30.5900  -21.9800
            27  O1d O    30.5900  -19.1100
            28  O1d O    31.9900  -20.5800 #-
            29  C1a C    28.6300  -19.3900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23    9  21 1
            24   18  22 1
            25   18  23 1
            26   24  25 1
            27   24  26 2
            28   24  27 2
            29   24  28 1
            30   25  29 1
///
ENTRY       D01004                      Drug
NAME        Homatropine hydrobromide (JP18/USP);
            Isopto homatropine (TN)
FORMULA     C16H21NO3. HBr
EXACT_MASS  355.0783
MOL_WEIGHT  356.2548
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: S01FA05
            Chemical structure group: DG01142
EFFICACY    Mydriatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 51-56-9
            PubChem: 7848067
            ChEBI: 5748
            LigandBox: D01004
            NIKKAJI: J237.403J
ATOM        21
            1   X   Br   35.9441  -16.6432
            2   C1x C    26.0638  -19.5108
            3   C1x C    26.3919  -18.3391
            4   C1y C    27.2355  -19.2296
            5   C1y C    27.5636  -18.0579
            6   N1y N    26.2982  -16.7456
            7   C1x C    29.1102  -19.2296
            8   C1x C    28.8290  -18.0579
            9   C1y C    30.1413  -19.7920
            10  O7a O    31.2193  -20.6825
            11  C7a C    32.4379  -20.6825
            12  C1c C    33.0472  -19.6045
            13  O6a O    33.0472  -21.8073
            14  C8y C    34.2658  -19.6045
            15  O1a O    32.4379  -18.5734
            16  C8x C    34.9720  -20.8282
            17  C8x C    36.3720  -20.8285
            18  C8x C    37.0722  -19.6162
            19  C8x C    36.3661  -18.3925
            20  C8x C    34.9661  -18.3922
            21  C1a C    25.5491  -15.5614
BOND        22
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14    5   6 1
            15    8   9 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22    6  21 1
///
ENTRY       D01005                      Drug
NAME        Isopropamide iodide (JAN/USP/INN);
            Darbid (TN)
FORMULA     C23H33N2O. I
EXACT_MASS  480.1638
MOL_WEIGHT  480.4254
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AB09
            Chemical structure group: DG00038
EFFICACY    Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 71-81-8
            PubChem: 7848068
            ChEBI: 6044
            LigandBox: D01005
            NIKKAJI: J231.460F
ATOM        27
            1   X   I    16.9117  -21.4261 #-
            2   C1a C    10.9649  -19.1800
            3   C1c C    12.1773  -18.4800
            4   N1d N    13.3897  -19.1800 #+
            5   C1b C    14.6022  -18.4800
            6   C1b C    15.8146  -19.1800
            7   C1d C    17.0270  -18.4800
            8   C8y C    18.2395  -19.1800
            9   C8x C    18.2395  -20.5797
            10  C8x C    19.4519  -21.2797
            11  C8x C    20.6644  -20.5797
            12  C8x C    20.6644  -19.1800
            13  C8x C    19.4519  -18.4800
            14  C8y C    17.0270  -17.0801
            15  C8x C    18.2267  -16.3874
            16  C8x C    18.2266  -14.9874
            17  C8x C    17.0141  -14.2875
            18  C8x C    15.8145  -14.9802
            19  C8x C    15.8146  -16.3802
            20  C1a C    12.1773  -17.0800
            21  C1c C    13.3897  -20.5800
            22  C1a C    12.1626  -21.2886
            23  C1a C    14.5873  -21.2715
            24  C1a C    13.3897  -17.7800
            25  C5a C    19.9895  -16.8000
            26  O5a O    21.2189  -17.5229
            27  N1a N    20.0004  -15.4001
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13    7  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   14  19 1
            20    3  20 1
            21    4  21 1
            22   21  22 1
            23   21  23 1
            24    4  24 1
            25    7  25 1
            26   25  26 2
            27   25  27 1
///
ENTRY       D01006                      Drug
NAME        Oxyphencyclimine hydrochloride (JAN);
            Daricon (TN)
FORMULA     C20H28N2O3. HCl
EXACT_MASS  380.1867
MOL_WEIGHT  380.9089
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA01
            Chemical structure group: DG00029
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM2 [HSA:1129] [KO:K04130]
            CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 125-52-0
            PubChem: 7848069
            ChEBI: 7869
            LigandBox: D01006
            NIKKAJI: J300.500C
ATOM        26
            1   X   Cl   20.5800  -20.4400
            2   C1x C     8.0500  -17.3600
            3   C1x C     8.0500  -18.7600
            4   N1y N     9.2624  -19.4600
            5   C2y C    10.4749  -18.7600
            6   N2x N    10.4749  -17.3600
            7   C1x C     9.2624  -16.6600
            8   C1b C    11.7124  -19.4600
            9   O7a O    12.9249  -18.7600
            10  C7a C    14.1373  -19.4600
            11  C1d C    15.3497  -18.7600
            12  C8y C    16.5622  -19.4600
            13  C1y C    15.3497  -17.3601
            14  C1x C    16.5473  -16.6686
            15  C1x C    16.5472  -15.2686
            16  C1x C    15.3347  -14.5687
            17  C1x C    14.1371  -15.2602
            18  C1x C    14.1372  -16.6602
            19  C8x C    16.5622  -20.8597
            20  C8x C    17.7746  -21.5597
            21  C8x C    18.9871  -20.8597
            22  C8x C    18.9870  -19.4600
            23  C8x C    17.7746  -18.7600
            24  O1a O    16.5622  -18.0600
            25  O6a O    14.1373  -20.8600
            26  C1a C     9.2624  -20.8598
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   12  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   12  23 1
            25   11  24 1
            26   10  25 2
            27    4  26 1
///
ENTRY       D01007                      Drug
NAME        Propiverine hydrochloride (JP18);
            Bup-4 (TN);
            Mictonorm (TN)
FORMULA     C23H29NO3. HCl
EXACT_MASS  403.1914
MOL_WEIGHT  403.9422
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2590
            ATC code: G04BD06
            Chemical structure group: DG00479
            Product (DG00479): D01007<JP>
EFFICACY    Antipollakisuria, Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 54556-98-8
            PubChem: 7848070
            ChEBI: 8494
            LigandBox: D01007
            NIKKAJI: J282.959B
ATOM        28
            1   X   Cl   31.6971  -21.2255
            2   C1x C    19.9430  -20.7678
            3   N1y N    19.9430  -22.1663
            4   C1x C    21.1541  -22.8656
            5   C1x C    22.3654  -22.1663
            6   C1y C    22.3654  -20.7678
            7   C1x C    21.1541  -20.0686
            8   O7a O    23.6015  -20.0686
            9   C7a C    24.8128  -20.7678
            10  C1d C    26.0239  -20.0686
            11  C8y C    27.2350  -20.7678
            12  C8x C    28.4462  -20.0686
            13  C8x C    29.6573  -20.7678
            14  C8y C    26.0239  -18.6701
            15  C8x C    27.2371  -17.9696
            16  C8x C    27.2371  -16.5711
            17  C8x C    26.0259  -15.8718
            18  C8x C    24.8128  -16.5723
            19  C8x C    24.8128  -17.9708
            20  C8x C    27.2350  -22.1663
            21  C8x C    28.4462  -22.8656
            22  C8x C    29.6573  -22.1663
            23  O2a O    27.2350  -19.3693
            24  C1b C    28.4462  -18.6701
            25  C1b C    29.6780  -19.3815
            26  C1a C    30.8829  -18.6860
            27  O6a O    24.8128  -22.1661
            28  C1a C    18.7319  -22.8656
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   10  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   14  19 2
            20   11  20 2
            21   20  21 1
            22   21  22 2
            23   22  13 1
            24   10  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28    9  27 2
            29    3  28 1
///
ENTRY       D01008                      Drug
NAME        Apraclonidine hydrochloride (JAN/USP);
            Iopidine (TN)
FORMULA     C9H10Cl2N4. HCl
EXACT_MASS  280.0049
MOL_WEIGHT  281.5694
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EA03
            Chemical structure group: DG01130
            Product (DG01130): D01008<JP/US>
EFFICACY    Antihypertensive (intraocular), alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 73218-79-8
            PubChem: 7848071
            ChEBI: 2789
            LigandBox: D01008
            NIKKAJI: J327.542F
ATOM        16
            1   X   Cl   21.4656  -17.6574
            2   C8x C    12.8100  -16.9400
            3   C8y C    12.8100  -18.3400
            4   C8x C    14.0000  -19.0400
            5   C8y C    15.2600  -18.3400
            6   C8y C    15.2600  -16.9400
            7   C8y C    14.0000  -16.2400
            8   X   Cl   16.4500  -19.0400
            9   N2x N    17.6400  -18.3400
            10  C2y C    17.6400  -16.9400
            11  N1b N    16.4500  -16.2400
            12  C1x C    18.9700  -18.7600
            13  C1x C    19.8100  -17.6400
            14  N1x N    18.9700  -16.5200
            15  X   Cl   14.0000  -14.8400
            16  N1a N    11.5947  -19.0351
BOND        16
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     9  10 2
            9    10  11 1
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15    7  15 1
            16    3  16 1
///
ENTRY       D01009                      Drug
NAME        Doxercalciferol (USAN/INN);
            Hectorol (TN)
FORMULA     C28H44O2
EXACT_MASS  412.3341
MOL_WEIGHT  412.6478
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
REMARK      Same as: C08211
            ATC code: H05BX03
            Product: D01009<US>
EFFICACY    Antihyperparathyroidism
  DISEASE   Secondary hyperparathyroidism [DS:H01669]
COMMENT     a pro-hormone vitamin D2 [CPD:C05441] analog
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 54573-75-0
            PubChem: 7848072
            ChEBI: 4712
            PDB-CCD: V2H
            LigandBox: D01009
ATOM        30
            1   C1x C    15.0500  -21.4900
            2   C1x C    15.0500  -22.8900
            3   C2y C    16.2624  -23.5900
            4   C1y C    17.4749  -22.8900
            5   C1z C    17.4749  -21.4900
            6   C1x C    16.2624  -20.7900
            7   C1x C    18.8064  -23.3226
            8   C1x C    19.6293  -22.1900
            9   C1y C    18.8064  -21.0574
            10  C1a C    17.4749  -20.0900
            11  C2b C    16.2624  -24.9898
            12  C2b C    15.0332  -25.6997
            13  C2y C    15.0334  -27.0899
            14  C1x C    13.8335  -27.7830
            15  C1y C    13.8338  -29.1830
            16  C1x C    15.0464  -29.8827
            17  C1y C    16.2463  -29.1896
            18  C2y C    16.2460  -27.7896
            19  C2a C    17.4536  -27.0921
            20  O1a O    17.4543  -29.8868
            21  O1a O    12.6384  -29.8738
            22  C1c C    19.2375  -19.7306
            23  C2b C    20.6375  -19.7306
            24  C1a C    18.4235  -18.6100
            25  C2b C    21.3366  -18.5199
            26  C1c C    22.7497  -18.5197
            27  C1a C    23.4633  -19.7547
            28  C1c C    23.4365  -17.3299
            29  C1a C    24.8497  -17.3295
            30  C1a C    22.7527  -16.1460
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   17  20 1 #Up
            23   15  21 1 #Down
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 2
            28   25  26 1
            29   26  27 1 #Up
            30   26  28 1
            31   28  29 1
            32   28  30 1
///
ENTRY       D01010                      Drug
NAME        Levothyroxine sodium (USP);
            Levothyroxine sodium hydrate (JP18);
            Levothroid (TN);
            Levoxyl (TN);
            Synthroid (TN);
            Synthroid (TN)
FORMULA     C15H10I4NO4. Na. xH2O
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Therapeutic category: 2431
            ATC code: H03AA01
            Chemical structure group: DG00510
            Product (DG00510): D01010<JP/US> D11113<US>
EFFICACY    Replenisher (thyroid hormone)
  DISEASE   Hypothyroidism [DS:H00250]
            Hashimoto's thyroiditis [DS:H00081]
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 25416-65-3
            PubChem: 7848073
            ChEBI: 6447
            LigandBox: D01010
ATOM        26
            1   C8y C    28.4332  -19.6165
            2   O2a O    27.2285  -18.9148
            3   C8x C    28.4449  -21.0082
            4   C8x C    29.6494  -18.8914
            5   C8y C    26.0357  -18.2073
            6   C8y C    29.6611  -21.6865
            7   C8y C    30.8657  -19.5697
            8   C8y C    24.8253  -18.9090
            9   C8y C    26.0357  -16.7980
            10  C8y C    30.8774  -20.9731
            11  X   I    29.6787  -23.0782
            12  X   I    32.0645  -18.8505
            13  C8x C    23.6208  -18.2073
            14  X   I    24.8370  -20.3239
            15  C8x C    24.8253  -16.0905
            16  X   I    27.2462  -16.0846
            17  O1a O    32.0996  -21.6514
            18  C8y C    23.6208  -16.7980
            19  C1b C    22.4221  -16.0846
            20  C1c C    21.2234  -16.7863
            21  C6a C    20.0246  -16.0788
            22  N1a N    21.2351  -18.2014
            23  O6a O    20.0304  -14.6696
            24  O6a O    18.8200  -16.7805 #-
            25  O0  O    36.2757  -20.2436
            26  Z   Na   15.7495  -16.8712 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 2
            23   21  24 1
            24    7  10 1
            25   15  18 2
BRACKET     1    34.3700  -21.3500   34.3700  -19.0400
            1    36.8200  -19.0400   36.8200  -21.3500
            1  x
  ORIGINAL  1   25
  REPEAT    1 
///
ENTRY       D01011                      Drug
NAME        Liothyronine sodium (JP18/USP);
            Cytomel (TN);
            Triostat (TN)
FORMULA     C15H11I3NO4. Na
EXACT_MASS  672.772
MOL_WEIGHT  672.9553
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Therapeutic category: 2431
            ATC code: H03AA02
            Chemical structure group: DG01372
            Product (DG01372): D01011<JP/US>
EFFICACY    Replenisher (thyroid hormone)
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 55-06-1
            PubChem: 7848074
            ChEBI: 6484
            LigandBox: D01011
            NIKKAJI: J1.372B
ATOM        24
            1   C8y C    22.6938  -17.3834
            2   O2a O    23.9120  -18.0919
            3   C8y C    21.4993  -18.0919
            4   C8y C    22.6938  -15.9897
            5   C8y C    25.1241  -18.7889
            6   C8x C    20.2754  -17.3834
            7   X   I    21.4993  -19.4857
            8   C8x C    21.4993  -15.2870
            9   X   I    23.9120  -15.2870
            10  C8x C    26.3421  -18.0919
            11  C8x C    25.1241  -20.1884
            12  C8y C    20.2754  -15.9897
            13  C8y C    27.5543  -18.7889
            14  C8x C    26.3421  -20.8911
            15  C1b C    19.0632  -15.2870
            16  C8y C    27.5543  -20.1884
            17  X   I    28.7605  -18.0919
            18  C1c C    17.8453  -15.9897
            19  O1a O    28.7605  -20.8911
            20  C6a C    16.6331  -15.2870
            21  N1a N    17.8453  -17.3834
            22  O6a O    16.6331  -13.8875
            23  O6a O    15.4149  -15.9897 #-
            24  Z   Na   13.6172  -13.9050 #+
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 2
            22   20  23 1
            23    8  12 1
            24   14  16 2
///
ENTRY       D01012                      Drug
NAME        Dried thyroid (JP18);
            Thyradin (TN)
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Same as: C08215
            Chemical structure group: DG01993
EFFICACY    Replenisher (thyroid hormone)
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 8028-36-2
            PubChem: 7848075
            ChEBI: 9584
            NIKKAJI: J209.266B
///
ENTRY       D01013                      Drug
NAME        Diatrizoate sodium (USP);
            Sodium amidotrizoate (INN);
            Urovist sodium (TN)
FORMULA     C11H8I3N2O4. Na
EXACT_MASS  635.7516
MOL_WEIGHT  635.8954
REMARK      ATC code: V08AA01
            Chemical structure group: DG01172
            Product (DG01172): D01940<JP/US> D02015<US>
            Product (mixture): D01940<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 737-31-5
            PubChem: 7848076
            ChEBI: 53692
            LigandBox: D01013
            NIKKAJI: J22.206B
ATOM        21
            1   C8y C    16.0414  -14.3326
            2   C8y C    16.0414  -12.9324
            3   C8y C    17.2550  -15.0327
            4   N1b N    14.8279  -15.0327
            5   C8y C    17.2550  -12.2324
            6   X   I    14.8220  -12.2265
            7   C8y C    18.4685  -14.3385
            8   X   I    17.2490  -16.4329
            9   C5a C    13.6143  -14.3443
            10  C8y C    18.4685  -12.9383
            11  C6a C    17.2550  -10.8322
            12  N1b N    19.6821  -15.0270
            13  C1a C    12.4125  -15.0386
            14  O5a O    13.6085  -12.9383
            15  X   I    19.6821  -12.2208
            16  O6a O    16.0414  -10.1321
            17  O6a O    18.4685  -10.1321 #-
            18  C5a C    20.8896  -14.3269
            19  C1a C    22.0973  -15.0210
            20  O5a O    20.8839  -12.9266
            21  Z   Na   20.6499  -10.0799 #+
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2
///
ENTRY       D01014                      Drug
NAME        Iopanoic acid (JAN/USP/INN);
            Telepaque (TN)
FORMULA     C11H12I3NO2
EXACT_MASS  570.8002
MOL_WEIGHT  570.9319
REMARK      Same as: C08217
            ATC code: V08AC06
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 96-83-3
            PubChem: 7848077
            ChEBI: 5951
            LigandBox: D01014
            NIKKAJI: J3.973J
ATOM        17
            1   C8y C    20.7264  -16.6544
            2   C1b C    20.7264  -15.2528
            3   C8y C    21.9410  -17.3610
            4   C8y C    19.5118  -17.3552
            5   C1c C    19.5175  -14.5520
            6   C8y C    21.9410  -18.7626
            7   X   I    23.1499  -16.6427
            8   C8x C    19.5118  -18.7568
            9   X   I    18.2912  -16.6485
            10  C6a C    19.5175  -13.1563
            11  C1b C    18.3086  -15.2528
            12  C8y C    20.7264  -19.4576
            13  N1a N    23.1499  -19.4517
            14  O6a O    18.3086  -12.4613
            15  O6a O    20.7264  -12.4613
            16  C1a C    17.0998  -14.5520
            17  X   I    20.7206  -20.8590
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17    8  12 2
///
ENTRY       D01015                      Drug
NAME        Ipodate sodium (USAN);
            Sodium iopodate (JAN);
            Oragrafin sodium (TN)
FORMULA     C12H12I3N2O2. Na
EXACT_MASS  619.7931
MOL_WEIGHT  619.9391
REMARK      ATC code: V08AC08
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 1221-56-3
            PubChem: 7848078
            ChEBI: 5953
            LigandBox: D01015
            NIKKAJI: J7.462D
ATOM        20
            1   C8y C     8.9600  -16.7300
            2   C8y C     8.9600  -18.1300
            3   C8y C    10.1724  -18.8300
            4   C8y C    11.3849  -18.1300
            5   C8y C    11.3849  -16.7300
            6   C8x C    10.1724  -16.0300
            7   X   I     7.7476  -16.0300
            8   X   I    12.6160  -16.0190
            9   X   I    10.1724  -20.2298
            10  N2b N    12.6160  -18.8410
            11  C2b C    13.8212  -18.1453
            12  N1c N    15.0035  -18.8281
            13  C1a C    16.1975  -18.1388
            14  C1a C    15.0035  -20.2298
            15  C1b C     7.7476  -18.8300
            16  C1b C     6.5521  -18.1396
            17  C6a C     5.3647  -18.8251
            18  O6a O     4.1735  -18.1371 #-
            19  O6a O     5.3645  -20.2298
            20  Z   Na    1.7500  -18.0600 #+
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
///
ENTRY       D01016                      Drug
NAME        Potassium iodide (JP18/USP);
            Thyroblock (TN)
FORMULA     I. K
EXACT_MASS  165.8682
MOL_WEIGHT  166.0028
REMARK      Same as: C08219
            Therapeutic category: 3221
            ATC code: R05CA02 S01XA04 V03AB21
            Product: D01016<JP>
            Product (mixture): D04470<JP> D04723<JP> D04880<JP> D04956<JP> D04957<JP>
EFFICACY    Antifungal, Expectorant, Supplement (iodine)
INTERACTION  
DBLINKS     CAS: 7681-11-0
            PubChem: 7848079
            ChEBI: 8346
            NIKKAJI: J43.931B
ATOM        2
            1   Z   K    22.5297  -16.1700 #+
            2   X   I    23.9503  -16.1700 #-
BOND        0
///
ENTRY       D01017                      Drug
NAME        Dipivefrin hydrochloride (USP);
            Dipivefrine hydrochloride (JAN);
            Propine (TN)
FORMULA     C19H29NO5. HCl
EXACT_MASS  387.1813
MOL_WEIGHT  387.8982
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1311
            ATC code: S01EA02
            Chemical structure group: DG01129
            Product (DG01129): D01017<JP>
EFFICACY    Antiglaucoma, Adrenergic receptor agonist
COMMENT     Active form of prodrug: Adrenaline (Epinephrine) [DR:D00095]
            Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 64019-93-8
            PubChem: 7848080
            ChEBI: 4647
            LigandBox: D01017
            NIKKAJI: J349.610D
ATOM        26
            1   X   Cl   21.9800  -26.1800
            2   C8y C    15.1900  -20.7900
            3   C8y C    15.1900  -22.1900
            4   C8x C    16.3800  -22.8900
            5   C8x C    17.6400  -22.1900
            6   C8y C    17.6400  -20.7900
            7   C8x C    16.3800  -20.0900
            8   O7a O    14.0000  -20.0900
            9   O7a O    14.0000  -22.8900
            10  C1c C    18.8300  -20.0900
            11  C1b C    20.0200  -20.7900
            12  O1a O    18.8300  -18.6900
            13  N1b N    21.2381  -20.0999
            14  C1a C    22.4195  -20.7950
            15  C7a C    14.0114  -18.6900
            16  C7a C    14.0000  -24.2900
            17  C1d C    12.7876  -24.9900
            18  O6a O    15.2124  -24.9900
            19  O6a O    15.2208  -18.0048
            20  C1d C    12.7962  -17.9752
            21  C1a C    11.5824  -18.6630
            22  C1a C    12.8076  -16.5900
            23  C1a C    11.6062  -17.2753
            24  C1a C    11.5921  -24.2996
            25  C1a C    12.7875  -26.3898
            26  C1a C    11.5920  -25.6803
BOND        25
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     6  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  15 1
            15    9  16 1
            16   16  17 1
            17   16  18 2
            18   15  19 2
            19   15  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   17  24 1
            24   17  25 1
            25   17  26 1
///
ENTRY       D01018                      Drug
NAME        Mephentermine sulfate;
            Wyamine sulfate (TN)
FORMULA     (C11H17N)2. H2SO4
EXACT_MASS  424.2396
MOL_WEIGHT  424.5972
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
REMARK      ATC code: C01CA11
            Chemical structure group: DG00220
EFFICACY    Antihypotensive, Vasoconstrictor
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 1212-72-2
            PubChem: 7848081
            ChEBI: 6756
            LigandBox: D01018
            NIKKAJI: J349.688K
ATOM        29
            1   C8y C    14.1400  -16.1000
            2   C1b C    15.3300  -15.4000
            3   C8x C    14.1400  -17.5000
            4   C8x C    12.9500  -15.4000
            5   C1d C    16.5200  -16.1000
            6   C8x C    12.9500  -18.2000
            7   C8x C    11.7600  -16.1000
            8   N1b N    17.7100  -15.4000
            9   C1a C    16.5200  -17.5000
            10  C1a C    16.5200  -14.5600
            11  C8x C    11.7600  -17.5000
            12  C1a C    18.9700  -16.1000
            13  S4a S    25.4100  -16.5900
            14  O1d O    26.7400  -16.5900
            15  O1d O    24.1500  -16.5900
            16  O1d O    25.4100  -15.0500
            17  O1d O    25.4100  -17.9900
            18  C8y C    14.1400  -16.1000
            19  C1b C    15.3300  -15.4000
            20  C1d C    16.5200  -16.1000
            21  N1b N    17.7100  -15.4000
            22  C1a C    18.9700  -16.1000
            23  C1a C    16.5200  -17.5000
            24  C1a C    16.5200  -14.5600
            25  C8x C    14.1400  -17.5000
            26  C8x C    12.9500  -18.2000
            27  C8x C    11.7600  -17.5000
            28  C8x C    11.7600  -16.1000
            29  C8x C    12.9500  -15.4000
BOND        28
            1    13  14 1
            2    13  15 1
            3    13  16 2
            4    13  17 2
            5     1   2 1
            6     1   3 2
            7     1   4 1
            8     2   5 1
            9     3   6 1
            10    4   7 2
            11    5   8 1
            12    5   9 1
            13    5  10 1
            14    6  11 2
            15    8  12 1
            16    7  11 1
            17   18  19 1
            18   18  25 2
            19   18  29 1
            20   19  20 1
            21   25  26 1
            22   29  28 2
            23   20  21 1
            24   20  23 1
            25   20  24 1
            26   26  27 2
            27   21  22 1
            28   28  27 1
BRACKET     1    10.8500  -19.1100   10.8500  -13.3000
            1    20.5800  -13.3000   20.5800  -19.1100
            1  2
  ORIGINAL  1    1   2   5   8  12   9  10   3   6  11   7   4
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D01019                      Drug
NAME        Metaraminol bitartrate (JAN/USP);
            Aramine (TN)
FORMULA     C9H13NO2. C4H6O6
EXACT_MASS  317.1111
MOL_WEIGHT  317.2919
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
REMARK      ATC code: C01CA09
            Chemical structure group: DG00218
EFFICACY    Antihypotensive, alpha-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 33402-03-8
            PubChem: 7848082
            ChEBI: 6795
            LigandBox: D01019
            NIKKAJI: J311.443K
ATOM        22
            1   C1c C    22.8019  -16.4674
            2   C1c C    24.0093  -15.7734
            3   C6a C    21.5888  -15.7791
            4   O1a O    22.8019  -17.8672
            5   C6a C    25.2225  -16.4616
            6   O1a O    24.0035  -14.3678
            7   O6a O    20.3814  -16.4733
            8   O6a O    21.5888  -14.3795
            9   O6a O    26.4357  -15.7617
            10  O6a O    25.2283  -17.8615
            11  C8y C    10.5700  -16.4500
            12  C8x C    10.5700  -17.8500
            13  C8x C    11.7600  -18.5500
            14  C8x C    13.0200  -17.8500
            15  C8y C    13.0200  -16.4500
            16  C8x C    11.7600  -15.7500
            17  O1a O     9.3800  -15.7500
            18  C1c C    14.2100  -15.7500
            19  C1c C    15.4700  -16.4500
            20  O1a O    14.2100  -14.3500
            21  N1a N    16.6600  -15.7500
            22  C1a C    15.4700  -17.8500
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1 #Up
            21   19  22 1
///
ENTRY       D01020                      Drug
NAME        Methoxamine hydrochloride (JAN);
            Vasoxyl (TN)
FORMULA     C11H17NO3. HCl
EXACT_MASS  247.0975
MOL_WEIGHT  247.7185
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: C01CA10
            Chemical structure group: DG00219
EFFICACY    Antihypotensive, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 61-16-5
            PubChem: 7848083
            ChEBI: 6840
            LigandBox: D01020
            NIKKAJI: J231.276J
ATOM        16
            1   X   Cl   23.5422  -17.9534
            2   C8y C    14.5600  -16.5200
            3   C8x C    14.5600  -17.9200
            4   C8x C    15.7500  -18.6200
            5   C8y C    17.0100  -17.9200
            6   C8y C    17.0100  -16.5200
            7   C8x C    15.7500  -15.8200
            8   C1c C    18.2000  -15.8200
            9   C1c C    19.3900  -16.5200
            10  O1a O    18.2000  -14.4200
            11  N1a N    20.5800  -15.8200
            12  C1a C    19.3900  -17.9200
            13  O2a O    13.3700  -15.8200
            14  C1a C    12.1800  -16.5200
            15  O2a O    18.2000  -18.6200
            16  C1a C    18.2000  -20.0200
BOND        15
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    2  13 1
            13   13  14 1
            14    5  15 1
            15   15  16 1
///
ENTRY       D01021                      Drug
NAME        Naphazoline nitrate (JP18);
            Privine (TN)
FORMULA     C14H14N2. HNO3
EXACT_MASS  273.1113
MOL_WEIGHT  273.2872
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Therapeutic category: 1316 1324
            ATC code: R01AA08 R01AB02 S01GA01
            Chemical structure group: DG01032
            Product (DG01032): D01021<JP>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 5144-52-5
            PubChem: 7848084
            ChEBI: 7471
            LigandBox: D01021
            NIKKAJI: J300.553D
ATOM        20
            1   N2b N    36.3244  -19.0105 #+
            2   O3a O    36.3186  -17.6140
            3   O3a O    37.5567  -19.7146 #-
            4   O1b O    35.1065  -19.7205
            5   C8y C    28.2800  -18.6900
            6   C8y C    29.4700  -17.9900
            7   C8y C    28.2800  -20.0900
            8   C8x C    27.0900  -17.9900
            9   C1b C    29.4700  -16.5900
            10  C8x C    30.8000  -18.6900
            11  C8x C    29.4700  -20.7900
            12  C8x C    27.0900  -20.7900
            13  C8x C    25.8300  -18.6900
            14  C2y C    30.7300  -15.8900
            15  C8x C    30.8000  -20.0900
            16  C8x C    25.8300  -20.0900
            17  N1x N    32.0600  -16.3800
            18  N2x N    30.7300  -14.5600
            19  C1x C    32.9000  -15.1900
            20  C1x C    32.0600  -14.0700
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 2
            6     5   8 1
            7     6   9 1
            8     6  10 2
            9     7  11 1
            10    7  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   12  16 2
            15   14  17 1
            16   14  18 2
            17   17  19 1
            18   18  20 1
            19   11  15 2
            20   13  16 1
            21   19  20 1
///
ENTRY       D01022                      Drug
NAME        Oxymetazoline hydrochloride (JAN/USP);
            Ocuclear (TN);
            Rhfade (TN)
FORMULA     C16H24N2O. HCl
EXACT_MASS  296.1655
MOL_WEIGHT  296.8355
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: D11AX27 R01AA05 R01AB07 S01GA04
            Chemical structure group: DG01029
            Product (DG01029): D01022<US>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1A [HSA:148] [KO:K04135]
INTERACTION  
DBLINKS     CAS: 2315-02-8
            PubChem: 7848085
            ChEBI: 7863
            LigandBox: D01022
            NIKKAJI: J533.812C
ATOM        20
            1   X   Cl   27.5100  -25.9000
            2   C8y C    21.1400  -21.2100
            3   C8y C    21.1400  -22.6100
            4   C8y C    22.3524  -23.3100
            5   C8x C    23.5649  -22.6100
            6   C8y C    23.5649  -21.2100
            7   C8y C    22.3524  -20.5100
            8   C1b C    22.3524  -19.1102
            9   C2y C    23.5480  -18.4198
            10  N1x N    24.8536  -18.8359
            11  C1x C    25.6555  -17.7246
            12  C1x C    24.8464  -16.6186
            13  N2x N    23.5444  -17.0463
            14  C1a C    24.7960  -20.4990
            15  C1a C    19.9276  -20.5100
            16  O1a O    19.9276  -23.3100
            17  C1d C    22.3524  -24.7098
            18  C1a C    23.7524  -24.7098
            19  C1a C    20.9524  -24.7098
            20  C1a C    22.3524  -26.1098
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 2
            14    6  14 1
            15    2  15 1
            16    3  16 1
            17    4  17 1
            18   17  18 1
            19   17  19 1
            20   17  20 1
///
ENTRY       D01023                      Drug
NAME        Tetrahydrozoline hydrochloride (JAN/USP);
            Tyzine (TN)
FORMULA     C13H16N2. HCl
EXACT_MASS  236.108
MOL_WEIGHT  236.7405
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: R01AA06 R01AB03 S01GA02
            Chemical structure group: DG01030
            Product (mixture): D04251<JP>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 522-48-5
            PubChem: 7848086
            ChEBI: 9492
            LigandBox: D01023
            NIKKAJI: J422.622D
ATOM        16
            1   C1y C    18.2700  -16.5200
            2   C8y C    17.0800  -17.2900
            3   C2y C    18.2700  -15.1200
            4   C1x C    19.4600  -17.2200
            5   C8y C    17.0800  -18.6900
            6   C8x C    15.8200  -16.5900
            7   N1x N    19.3900  -14.3500
            8   N2x N    17.1500  -14.3500
            9   C1x C    19.4600  -18.6200
            10  C1x C    18.2700  -19.3200
            11  C8x C    15.8200  -19.3200
            12  C8x C    14.6300  -17.2900
            13  C1x C    18.9700  -13.0200
            14  C1x C    17.5700  -13.0200
            15  C8x C    14.6300  -18.6900
            16  X   Cl   21.4900  -18.0600
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15    9  10 1
            16   12  15 1
            17   13  14 1
///
ENTRY       D01024                      Drug
NAME        Tamsulosin hydrochloride (JP18/USP);
            Flomax (TN);
            Harnal (TN)
FORMULA     C20H28N2O5S. HCl
EXACT_MASS  444.1486
MOL_WEIGHT  444.9727
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
REMARK      Therapeutic category: 2590
            ATC code: G04CA02
            Chemical structure group: DG00490
            Product (DG00490): D01024<JP/US>
            Product (mixture): D11389<US>
EFFICACY    Antidysuria, alpha1-Adrenergic receptor antagonist
COMMENT     Benign prostatic hyperplasia therapy agent
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 106463-17-6
            PubChem: 7848087
            ChEBI: 9399
            LigandBox: D01024
            NIKKAJI: J345.184D
ATOM        29
            1   X   Cl   26.8800  -13.6500
            2   C8y C    20.0900  -15.1200
            3   C1b C    18.9000  -14.4200
            4   C1c C    17.7100  -15.1200
            5   N1b N    16.4500  -14.4200
            6   C1b C    15.2600  -15.1200
            7   C1b C    14.0700  -14.4200
            8   O2a O    12.8800  -15.1200
            9   C8y C    11.6200  -14.4200
            10  C8x C    10.4300  -15.1200
            11  C8x C    20.0900  -16.5200
            12  C8y C    21.3500  -17.2200
            13  C8y C    22.5400  -16.5200
            14  C8x C    22.5400  -15.1200
            15  C8x C    21.3500  -14.4200
            16  C1a C    17.7100  -16.5200
            17  C8y C    11.6200  -13.0200
            18  C8x C    10.4300  -12.3200
            19  C8x C     9.2400  -13.0200
            20  C8x C     9.2400  -14.4200
            21  O2a O    12.8800  -12.3200
            22  O2a O    23.8000  -17.2200
            23  C1a C    24.9900  -16.5200
            24  S4a S    21.3500  -18.6200
            25  O3c O    22.7500  -18.6200
            26  N1a N    21.3500  -20.0200
            27  O3c O    19.9500  -18.6200
            28  C1b C    14.0700  -13.0900
            29  C1a C    15.3300  -12.3900
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     2  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14    2  15 1
            15    4  16 1 #Up
            16    9  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  10 2
            21   17  21 1
            22   13  22 1
            23   22  23 1
            24   12  24 1
            25   24  25 2
            26   24  26 1
            27   24  27 2
            28   21  28 1
            29   28  29 1
///
ENTRY       D01025                      Drug
NAME        Levobunolol hydrochloride (JAN/USP);
            Betagan (TN)
FORMULA     C17H25NO3. HCl
EXACT_MASS  327.1601
MOL_WEIGHT  327.8462
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01ED03
            Chemical structure group: DG01136
            Product (DG01136): D01025<JP/US>
EFFICACY    Antiglaucoma, alpha1/beta-Adrenergic receptor antagonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 27912-14-7
            PubChem: 7848088
            ChEBI: 6439
            LigandBox: D01025
            NIKKAJI: J243.812G
ATOM        22
            1   X   Cl   27.6087  -32.8813
            2   C1d C    27.4400  -26.6700
            3   C1a C    28.6524  -27.3700
            4   N1b N    26.2276  -27.3700
            5   C1b C    25.0321  -26.6796
            6   C1c C    23.8447  -27.3651
            7   C1b C    22.6535  -26.6771
            8   O2a O    21.4640  -27.3638
            9   C1a C    27.4400  -25.2700
            10  C1a C    28.6524  -25.9700
            11  O1a O    23.8445  -28.7698
            12  C8y C    21.4640  -28.7638
            13  C8y C    20.2686  -29.4542
            14  C8y C    20.2689  -30.8542
            15  C8x C    21.4814  -31.5540
            16  C8x C    22.6768  -30.8636
            17  C8x C    22.6766  -29.4636
            18  C1x C    19.0560  -28.7545
            19  C1x C    17.8437  -29.4547
            20  C1x C    17.8440  -30.8547
            21  C5x C    19.0566  -31.5545
            22  O5x O    19.0570  -32.9699
BOND        22
            1     2   3 1
            2     2   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     2   9 1
            8     2  10 1
            9     6  11 1 #Down
            10    8  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   12  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   14  21 1
            22   21  22 2
///
ENTRY       D01026                      Drug
NAME        Sotalol hydrochloride (JAN/USP);
            Betapace (TN);
            Sorine (TN)
FORMULA     C12H20N2O3S. HCl
EXACT_MASS  308.0961
MOL_WEIGHT  308.8247
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      Therapeutic category: 2129
            ATC code: C07AA07
            Chemical structure group: DG00307
            Product (DG00307): D01026<JP/US>
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist, Potassium channel blocker
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
            KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 959-24-0
            PubChem: 7848089
            ChEBI: 9207
            LigandBox: D01026
            NIKKAJI: J300.663H
ATOM        19
            1   C8y C    20.3000  -16.1700
            2   C1c C    21.4900  -16.8700
            3   C8x C    20.3000  -14.7700
            4   C8x C    19.0400  -16.8700
            5   C1b C    22.6800  -16.1700
            6   O1a O    21.4900  -18.2700
            7   C8x C    19.0400  -14.0700
            8   C8x C    17.8500  -16.1700
            9   N1b N    23.9400  -16.8700
            10  C8y C    17.8500  -14.7700
            11  C1c C    25.1300  -16.1700
            12  N1b N    16.6600  -14.0700
            13  C1a C    26.3900  -16.8700
            14  C1a C    25.1300  -14.7700
            15  S4a S    15.4000  -14.7700
            16  C1a C    14.2100  -14.0700
            17  O3c O    16.6600  -15.4700
            18  O3c O    14.3500  -15.4700
            19  X   Cl   30.0300  -16.9400
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    8  10 2
///
ENTRY       D01027                      Drug
NAME        Hydroxocobalamin (JAN/USP/INN);
            AlphaRedisol (TN);
            Cyanokit (TN)
FORMULA     C62H89CoN13O15P
EXACT_MASS  1345.5671
MOL_WEIGHT  1346.3551
REMARK      Same as: C08230
            ATC code: B03BA03 V03AB33
            Chemical structure group: DG00175
            Product (DG00175): D01027<US> D02707<JP/US>
            Product (mixture): D08749<JP>
EFFICACY    Anti-anemic, Hematopoietic, Supplement (vitamin B12)
  DISEASE   Cyanide poisoning [DS:H01623]
INTERACTION  
DBLINKS     CAS: 13422-51-0
            PubChem: 7848090
            ChEBI: 27786
            NIKKAJI: J2.206.660I
ATOM        92
            1   C1y C    -0.8793    0.8621
            2   C1z C    -0.8793    1.9000
            3   C1y C    -1.1345    0.3586
            4   N1y N    -0.3241    0.7793
            5   C1z C    -1.1345    2.4138
            6   N2x N    -0.3172    1.9897
            7   C1a C    -1.4310    1.7552
            8   C1z C    -0.7276   -0.0414
            9   C1b C    -1.7552    0.3621
            10  C2y C    -0.2276    0.2241
            11  Z   Co    0.1931    1.4276
            12  C1y C    -0.7276    2.8103
            13  C1b C    -1.7000    2.4241
            14  C1a C    -1.2828    2.9621
            15  C2y C    -0.2207    2.5448
            16  C1b C    -0.7310   -0.6069
            17  C1a C    -0.1897   -0.1828
            18  C5a C    -1.9552   -0.1690
            19  C2y C     0.2897    0.0207
            20  O1a O    -0.2138    3.1621
            21  C1b C    -0.7207    3.3759
            22  C5a C    -1.9828    2.9035
            23  C2y C     0.2897    2.7414
            24  C1b C    -1.2310   -0.8966
            25  N1a N    -2.5103   -0.2586
            26  O5a O    -1.6000   -0.6034
            27  C2y C     0.8000    0.2414
            28  C1a C     0.2862   -0.5448
            29  C1b C    -1.2069    3.6655
            30  N1a N    -2.5414    2.9103
            31  O5a O    -1.6897    3.3966
            32  C2y C     0.7966    2.5310
            33  C1a C     0.2862    3.3138
            34  C5a C    -1.2345   -1.4586
            35  C1y C     1.2931   -0.0276
            36  N2x N     0.9000    0.7897
            37  C5a C    -1.1966    4.2172
            38  C1z C     1.2897    2.8069
            39  N2x N     0.9103    1.9690
            40  N1b N    -1.7207   -1.7414
            41  O5a O    -0.7448   -1.7517
            42  C1z C     1.7103    0.3586
            43  C1b C     1.3517   -0.6000
            44  C2y C     1.4690    0.8621
            45  N1a N    -1.6862    4.5103
            46  O5a O    -0.7069    4.4966
            47  C1y C     1.7069    2.4379
            48  C1b C     1.2862    3.3862
            49  C1a C     0.7379    2.9552
            50  C2y C     1.4828    1.9207
            51  C1b C    -1.7207   -2.3241
            52  C1a C     2.2552    0.5069
            53  C1a C     1.9207   -0.1793
            54  C1b C     1.8690   -0.8276
            55  C2x C     1.6897    1.3931
            56  C1b C     2.2724    2.4448
            57  C5a C     1.7759    3.6793
            58  C1c C    -2.2345   -2.6207
            59  C5a C     1.9207   -1.3897
            60  C1b C     2.5586    2.9345
            61  N1a N     1.7690    4.2310
            62  O5a O     2.2655    3.3862
            63  O2b O    -2.2345   -3.2138
            64  C1a C    -2.7448   -2.3276
            65  N1a N     1.4586   -1.7172
            66  O5a O     2.4448   -1.6310
            67  C5a C     3.1207    2.9379
            68  P1b P    -2.7552   -3.5138
            69  N1a N     3.4034    3.4276
            70  O5a O     3.4138    2.4448
            71  O2b O    -2.1310   -3.7897
            72  O1c O    -3.1759   -3.9345
            73  O1c O    -3.2759   -3.2138 #-
            74  C1y C    -1.8035   -4.2448
            75  C1y C    -1.9828   -4.7724
            76  C1y C    -1.2448   -4.2483
            77  O2x O    -1.5621   -5.0586
            78  C1b C    -2.6000   -4.9759
            79  C1y C    -1.0759   -4.7793
            80  O1a O    -0.9138   -3.8034
            81  O1a O    -2.7276   -5.6172
            82  N4y N     0.9000   -3.3690
            83  C8y C     1.4276   -3.2000
            84  C8x C     0.5690   -2.9241
            85  C8y C     1.4276   -2.6414
            86  C8x C     1.9103   -3.4724
            87  N5x N     0.9000   -2.4690
            88  C8x C     1.9103   -2.3621
            89  C8y C     2.3931   -3.2000
            90  C8y C     2.3931   -2.6414
            91  C1a C     2.8759   -3.4724
            92  C1a C     2.8759   -2.3621
BOND        99
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    5  14 1 #Down
            14    6  15 2
            15    8  16 1 #Down
            16    8  17 1 #Up
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   12  21 1 #Down
            21   13  22 1
            22   15  23 1
            23   16  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   19  28 1
            28   21  29 1
            29   22  30 1
            30   22  31 2
            31   23  32 2
            32   23  33 1
            33   24  34 1
            34   27  35 1
            35   27  36 2
            36   29  37 1
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   35  43 1 #Down
            43   36  44 1
            44   37  45 1
            45   37  46 2
            46   38  47 1
            47   38  48 1 #Up
            48   38  49 1 #Down
            49   39  50 2
            50   40  51 1
            51   42  52 1
            52   42  53 1
            53   43  54 1
            54   44  55 2
            55   47  56 1 #Down
            56   48  57 1
            57   51  58 1
            58   54  59 1
            59   56  60 1
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 1 #Up
            64   59  65 1
            65   59  66 2
            66   60  67 1
            67   63  68 1
            68   67  69 1
            69   67  70 2
            70   68  71 1
            71   68  72 2
            72   68  73 1
            73   74  71 1 #Up
            74   74  75 1
            75   74  76 1
            76   75  77 1
            77   75  78 1 #Down
            78   76  79 1
            79   76  80 1 #Up
            80   78  81 1
            81   79  82 1 #Up
            82   82  83 1
            83   82  84 1
            84   83  85 2
            85   83  86 1
            86   84  87 2
            87   85  88 1
            88   86  89 2
            89   88  90 2
            90   89  91 1
            91   90  92 1
            92    8  10 1
            93   12  15 1
            94   42  44 1
            95   47  50 1
            96   50  55 1
            97   77  79 1
            98   85  87 1
            99   89  90 1
///
ENTRY       D01028                      Drug
NAME        Ticlopidine hydrochloride (JP18/USP);
            Ticlid (TN)
FORMULA     C14H14ClNS. HCl
EXACT_MASS  299.0302
MOL_WEIGHT  300.2466
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02892  CYP2B6 inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 3399
            ATC code: B01AC05
            Chemical structure group: DG00156
            Product (DG00156): D01028<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
  DISEASE   Thrombotic thrombocytopenic purpura [DS:H00225]
            Aplastic anemia [DS:H01132]
COMMENT     Thienopyridine derivative
TARGET      P2RY12 [HSA:64805] [KO:K04298]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565]
DBLINKS     CAS: 53885-35-1
            PubChem: 7848091
            ChEBI: 9589
            LigandBox: D01028
            NIKKAJI: J281.040I
ATOM        18
            1   C8x C    10.2900   -8.6800
            2   C8x C    10.2900  -10.0800
            3   C8x C    11.5024  -10.7800
            4   C8y C    12.7149  -10.0800
            5   C8y C    12.7149   -8.6800
            6   C8x C    11.5024   -7.9800
            7   C1b C    13.9273  -10.7800
            8   N1y N    15.1397  -10.0800
            9   C1x C    15.1397   -8.6800
            10  X   Cl   13.9273   -7.9800
            11  C1x C    16.3522  -10.7800
            12  C8y C    17.5646  -10.0800
            13  C8y C    17.5646   -8.6800
            14  C1x C    16.3522   -7.9800
            15  C8x C    18.8961  -10.5126
            16  C8x C    19.7190   -9.3800
            17  S2x S    18.8961   -8.2474
            18  X   Cl   22.1200   -9.4500
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
///
ENTRY       D01029                      Drug
NAME        Tirofiban hydrochloride (USAN);
            Tirofiban hydrochloride hydrate;
            Aggrastat (TN)
FORMULA     C22H36N2O5S. HCl. H2O
EXACT_MASS  494.2217
MOL_WEIGHT  495.0729
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01811  Fibrinogen receptor antagonist
REMARK      ATC code: B01AC17
            Chemical structure group: DG00159
            Product (DG00159): D01029<US>
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
  DISEASE   Acute coronary syndrome
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
INTERACTION  
DBLINKS     CAS: 150915-40-5
            PubChem: 7848092
            ChEBI: 9606
            LigandBox: D01029
ATOM        32
            1   C8y C    20.3341  -17.4804
            2   C1b C    19.1266  -16.7827
            3   C8x C    20.3273  -18.8690
            4   C8x C    21.5348  -16.7759
            5   C1c C    17.9257  -17.4804
            6   C8x C    21.5348  -19.5666
            7   C8x C    22.7357  -17.4737
            8   N1b N    17.9257  -18.8690
            9   C6a C    16.7116  -16.7827
            10  C8y C    22.7357  -18.8690
            11  S4a S    16.7853  -19.6405
            12  O6a O    15.5041  -17.4804
            13  O6a O    16.7116  -15.3873
            14  O2a O    23.9430  -19.5666
            15  C1b C    15.5041  -18.8690
            16  O3c O    17.9794  -20.5125
            17  O3c O    15.6517  -20.5058
            18  C1b C    25.1573  -18.8690
            19  C1b C    14.3034  -19.5734
            20  C1b C    26.3580  -19.5666
            21  C1b C    13.0960  -18.8690
            22  C1b C    27.5655  -18.8690
            23  C1a C    11.8884  -19.5734
            24  C1b C    28.7731  -19.5666
            25  C1y C    29.9738  -18.8690
            26  C1x C    31.1746  -19.5666
            27  C1x C    29.9671  -17.4737
            28  C1x C    32.3821  -18.8690
            29  C1x C    31.1746  -16.7759
            30  N1x N    32.3821  -17.4737
            31  X   Cl   28.6047  -21.4468
            32  O0  O    32.4098  -21.3266
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1 #Down
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31   29  30 1
///
ENTRY       D01030            Crude     Drug
NAME        Saffron (JP18);
            Saffron (TN)
COMPONENT   Crocin [CPD:C08589], Picrocrocin [CPD:C17055], Safranal [CPD:C17062], Campesterol [CPD:C01789], Stigmasterol [CPD:C05442], beta-Sitosterol [CPD:C01753], Ursolic acid [CPD:C08988], Oleanolic acid [CPD:C17148], Palmitic acid [CPD:C00249], Palmitoleic acid [CPD:C08362], Oleic acid [CPD:C00712], Linoleic acid [CPD:C01595], Linolenic acid [CPD:C06427], trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester [CPD:C17513], alpha-Carotene [CPD:C05433], beta-Carotene [CPD:C02094], gamma-Carotene [CPD:C05435]
SOURCE      Crocus sativus [TAX:82528]
REMARK      Therapeutic category: 5100
            Product: D01030<JP>
EFFICACY    Analgesic, Emmenagogue, Sedative
COMMENT     Iridaceae (Iris family) Saffron chapiter
            Major component: Crocin [CPD:C08589]
DBLINKS     PubChem: 7848093
///
ENTRY       D01031                      Drug
NAME        Helenien (JAN);
            Xantofyl palmitate (INN);
            Adaptinol (TN)
FORMULA     C72H116O4
EXACT_MASS  1044.8874
MOL_WEIGHT  1045.689
REMARK      Same as: C08597
            Therapeutic category: 1319
            Product: D01031<JP>
EFFICACY    Rhodopsin resynthesis stimulant
DBLINKS     CAS: 547-17-1
            PubChem: 7848094
            ChEBI: 5636
            LigandBox: D01031
            NIKKAJI: J2.067B
ATOM        76
            1   C1y C    43.2288  -17.0994
            2   C1z C    44.4414  -17.8067
            3   C2y C    43.2288  -15.7030
            4   C2b C    42.0072  -17.8251
            5   C1x C    45.6447  -17.1085
            6   C1a C    45.1303  -19.0193
            7   C1a C    43.7248  -19.0193
            8   C2x C    44.4414  -15.0051
            9   C1a C    42.0072  -15.0051
            10  C2b C    40.8039  -17.1085
            11  C1y C    45.6540  -15.7030
            12  C2c C    39.5913  -17.8067
            13  O7a O    46.8573  -14.9958
            14  C2b C    38.3790  -17.0994
            15  C1a C    39.5913  -19.2028
            16  C7a C    46.8389  -13.5996
            17  C2b C    37.1664  -17.7973
            18  C1b C    45.6356  -12.9014
            19  O6a O    48.0515  -12.8921
            20  C2b C    35.9631  -17.0994
            21  C1b C    44.4140  -13.5996
            22  C2c C    34.7412  -17.7973
            23  C1b C    43.2104  -12.9014
            24  C2b C    33.5379  -17.0994
            25  C1a C    34.7322  -19.2028
            26  C1b C    41.9981  -13.6180
            27  C2b C    32.3254  -17.7790
            28  C1b C    40.7855  -12.9198
            29  C2b C    31.1037  -17.0810
            30  C1b C    39.5729  -13.6180
            31  C2b C    29.8911  -17.7790
            32  C1b C    38.3606  -12.9198
            33  C2c C    28.6878  -17.0810
            34  C1b C    37.1571  -13.6180
            35  C2b C    27.4753  -17.7790
            36  C1a C    28.6878  -15.6756
            37  C1b C    35.9354  -12.9382
            38  C2b C    26.2629  -17.0717
            39  C1b C    34.7228  -13.6364
            40  C2b C    25.0503  -17.7699
            41  C1b C    33.5196  -12.9382
            42  C2c C    23.8377  -17.0627
            43  C1b C    32.3070  -13.6364
            44  C2b C    22.6254  -17.7606
            45  C1a C    23.8894  -15.6572
            46  C1b C    31.0946  -12.9382
            47  C2b C    21.4219  -17.0533
            48  C1b C    29.8821  -13.6454
            49  C2y C    20.2096  -17.7515
            50  C1a C    28.6695  -12.9472
            51  C1z C    19.0060  -17.0533
            52  C2y C    20.2096  -19.1570
            53  C1x C    17.7844  -17.7515
            54  C1a C    18.2897  -15.8226
            55  C1a C    19.6858  -15.8226
            56  C1x C    19.0060  -19.8549
            57  C1a C    21.4219  -19.8549
            58  C1y C    17.7844  -19.1570
            59  O7a O    16.5718  -19.8459
            60  C7a C    16.5627  -21.2513
            61  C1b C    17.7753  -21.9492
            62  O6a O    15.3501  -21.9402
            63  C1b C    18.9876  -21.2604
            64  C1b C    20.2002  -21.9492
            65  C1b C    21.4128  -21.2513
            66  C1b C    22.6254  -21.9402
            67  C1b C    23.8377  -21.2420
            68  C1b C    25.0503  -21.9402
            69  C1b C    26.2536  -21.2236
            70  C1b C    27.4662  -21.9311
            71  C1b C    28.6878  -21.2236
            72  C1b C    29.8911  -21.9218
            73  C1b C    31.1037  -21.2236
            74  C1b C    32.3254  -21.9128
            75  C1b C    33.5379  -21.2146
            76  C1a C    34.7412  -21.9128
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 2
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   44  47 2
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   58  59 1 #Up
            59   59  60 1
            60   60  61 1
            61   60  62 2
            62   61  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76    8  11 1
            77   56  58 1
///
ENTRY       D01032            Crude     Drug
NAME        Agar (JP18/NF);
            Powdered agar (JP18);
            Agar (TN)
COMPONENT   Agarose [CPD:C01399]
SOURCE      Gelidium amansii [TAX:2812]
REMARK      Therapeutic category: 5100
            Product: D01032<JP>
EFFICACY    Laxative, Pharmaceutic aid (demulcent, suspending)
COMMENT     Gelidiaceae Gelidium amansii mucous (freeze dry)
            Major component: Agarose [CPD:C01399]
DBLINKS     PubChem: 7848095
///
ENTRY       D01033            Crude     Drug
NAME        Tragacanth (JP18/NF);
            Powdered tragacanth (JP18);
            Tragacanth (TN)
COMPONENT   D-Galacturonic acid [CPD:C00333], Tragacanthic acid, Bassorin, Starch [CPD:C00369], Cellulose [CPD:C00760], Triterpene glycoside
SOURCE      Astragalus gummifer [TAX:339493], Leguminosae [TAX:3803]
REMARK      Therapeutic category: 5100
            Product: D01033<JP>
            Product (mixture): D04802<JP>
EFFICACY    Pharmaceutic aid (suspending, tablet binder, tablet disintegrant)
COMMENT     Fabaceae (pea family) Tragacanth stem exudation
            Major component: Tragacanthic acid
DBLINKS     PubChem: 7848096
///
ENTRY       D01034                      Drug
NAME        Trioxsalen (USP);
            Trioxysalen (JAN/INN);
            Trisoralen (TN)
FORMULA     C14H12O3
EXACT_MASS  228.0786
MOL_WEIGHT  228.2433
REMARK      Same as: C09314
            ATC code: D05AD01 D05BA01
EFFICACY    Pigmentation agent
COMMENT     Psoralen derivative
DBLINKS     CAS: 3902-71-4
            PubChem: 7848097
            ChEBI: 28329
            LigandBox: D01034
            NIKKAJI: J3.411H
ATOM        17
            1   C8y C    17.5000  -16.8700
            2   C8y C    17.5000  -15.4700
            3   O7x O    16.3100  -14.7700
            4   C8y C    15.0500  -15.4700
            5   C8x C    15.0500  -16.8700
            6   C8y C    16.3100  -17.5700
            7   C8x C    18.6900  -17.5700
            8   C8y C    19.9500  -16.8700
            9   C8y C    19.9500  -15.4700
            10  C8y C    18.6900  -14.7700
            11  C8x C    21.2800  -17.2900
            12  C8y C    22.0500  -16.1700
            13  O2x O    21.2800  -15.0500
            14  C1a C    23.4500  -16.1700
            15  C1a C    18.6900  -13.3700
            16  O6a O    13.8600  -14.7700
            17  C1a C    16.3100  -18.9700
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   10  15 1
            18    4  16 2
            19    6  17 1
///
ENTRY       D01035                      Drug
NAME        Cepharanthine (JAN);
            Cepharanthine (TN)
FORMULA     C37H38N2O6
EXACT_MASS  606.273
MOL_WEIGHT  606.7074
REMARK      Same as: C09391
            Therapeutic category: 2900
            Product: D01035<JP>
EFFICACY    Antiallergic, Blood circulation promotor
COMMENT     Isoquinoline Alkaloids: Bisbenzylisoquinoline
DBLINKS     CAS: 481-49-2
            PubChem: 7848098
            ChEBI: 3546
            LigandBox: D01035
            NIKKAJI: J5.779G
ATOM        45
            1   C1x C    26.4600  -10.3600
            2   N1y N    26.4600  -11.7600
            3   C1y C    27.6500  -12.4600
            4   C8y C    28.9100  -11.7600
            5   C8y C    28.9100  -10.3600
            6   C1x C    27.6500   -9.6600
            7   C8y C    30.1000  -12.4600
            8   C8y C    31.2900  -11.7600
            9   C8y C    31.2900  -10.3600
            10  C8x C    30.1000   -9.6600
            11  O2x O    32.6200  -12.1800
            12  C1x C    33.4600  -11.0600
            13  O2x O    32.6200   -9.9400
            14  O2x O    30.1000  -15.9600
            15  C8y C    31.2900  -16.6600
            16  C8x C    31.2900  -18.0600
            17  C8y C    32.5500  -18.7600
            18  C8y C    33.7400  -18.0600
            19  C8x C    33.7400  -16.6600
            20  C8y C    32.5500  -15.9600
            21  C1x C    27.6500  -13.8600
            22  C1a C    25.2700  -12.4600
            23  C8y C    26.4600  -14.5600
            24  C8x C    25.2700  -13.8600
            25  C8x C    24.0100  -14.5600
            26  C8y C    24.0100  -15.9600
            27  C8x C    25.2000  -16.6600
            28  C8x C    26.4600  -15.9600
            29  O2x O    22.8200  -16.6600
            30  C8y C    22.8200  -18.0600
            31  C8y C    21.6300  -18.7600
            32  C8x C    21.6300  -20.1600
            33  C8x C    22.8200  -20.8600
            34  C8y C    24.0100  -20.1600
            35  C8x C    24.0100  -18.7600
            36  O2a O    20.4400  -18.0600
            37  C1a C    19.2500  -18.7600
            38  C1y C    32.5500  -20.1600
            39  C1x C    28.4424  -21.2800
            40  O2a O    32.5672  -14.5601
            41  C1a C    33.7751  -13.8824
            42  N1y N    33.7624  -20.8600
            43  C1x C    34.9749  -20.1600
            44  C1x C    34.9749  -18.7600
            45  C1a C    33.7624  -22.2598
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    7  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    3  21 1
            25    2  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   26  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   30  35 1
            41   31  36 1
            42   36  37 1
            43   34  39 1
            44   20  40 1
            45   40  41 1
            46   38  42 1
            47   42  43 1
            48   43  44 1
            49   44  18 1
            50   42  45 1
            51   39  38 1
            52   38  17 1
///
ENTRY       D01036                      Drug
NAME        Noscapine (JP18/USP/INN);
            Noscapine (TN)
FORMULA     C22H23NO7
EXACT_MASS  413.1475
MOL_WEIGHT  413.4205
SOURCE      Papaver somniferum [TAX:3469]
REMARK      Same as: C09592
            ATC code: R05DA07
            Chemical structure group: DG01077
            Product (mixture): D04296<JP>
EFFICACY    Antitussive
COMMENT     Isoquinoline Alkaloids: Phthalideisoquinoline
            Opium alkaloid derivative, non-narcotic
DBLINKS     CAS: 128-62-1
            PubChem: 7848099
            ChEBI: 73237
            PDB-CCD: 08N
            LigandBox: D01036
            NIKKAJI: J9.283E
ATOM        30
            1   C1y C    26.8283  -16.1596
            2   C8y C    25.8983  -17.2080
            3   C1y C    26.7758  -14.7697
            4   O7x O    28.1172  -16.7179
            5   C8y C    26.6059  -18.4199
            6   C8x C    24.5020  -17.2133
            7   C8y C    25.5646  -14.0593
            8   N1y N    27.9930  -14.0709
            9   C7x C    27.9765  -18.1191
            10  C8y C    25.9243  -19.6962
            11  C8x C    23.8113  -18.4381
            12  C8y C    25.5704  -12.6616
            13  C8y C    24.3649  -14.7638
            14  C1x C    27.9987  -12.6675
            15  C1a C    29.1984  -14.7697
            16  C8y C    24.5211  -19.6422
            17  O2a O    26.6282  -20.8202
            18  C8x C    24.3649  -11.9628
            19  C1x C    26.7875  -11.9687
            20  C8y C    23.1537  -14.0593
            21  O2a O    23.8293  -20.8541
            22  C1a C    25.9344  -22.0403
            23  C8y C    23.1537  -12.6559
            24  O2x O    21.8144  -14.4903
            25  O2x O    21.8201  -12.2190
            26  C1x C    20.9933  -13.3547
            27  C1a C    24.5322  -22.0572
            28  O6a O    29.0171  -19.0456
            29  O2a O    24.3678  -16.1571
            30  C1a C    23.1627  -16.8562
BOND        34
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11    8  15 1
            12   10  16 2
            13   10  17 1
            14   12  18 1
            15   12  19 1
            16   13  20 2
            17   16  21 1
            18   17  22 1
            19   18  23 2
            20   20  24 1
            21   23  25 1
            22   24  26 1
            23    5   9 1
            24   11  16 1
            25   14  19 1
            26   20  23 1
            27   25  26 1
            28   21  27 1
            29    1   2 1
            30    9  28 2
            31    1   3 1
            32   13  29 1
            33    1   4 1
            34   29  30 1
///
ENTRY       D01037                      Drug
NAME        1,4-Dimethyl-7-isopropylazulene (JAN);
            Guaiazulene;
            Azunol (TN)
FORMULA     C15H18
EXACT_MASS  198.1409
MOL_WEIGHT  198.3034
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Same as: C09675
            Therapeutic category: 2649
            ATC code: S01XA01
            Chemical structure group: DG01149
            Product (DG01149): D01037<JP> D02075<JP> D02706<JP>
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 489-84-9
            PubChem: 7848100
            ChEBI: 5550
            LigandBox: D01037
            NIKKAJI: J11.635A
ATOM        15
            1   C8y C    25.2642  -11.6451
            2   C8y C    24.4107  -10.5073
            3   C8y C    24.7663   -9.1559
            4   C8x C    26.0466   -8.5158
            5   C8x C    26.6867  -11.6451
            6   C8y C    27.2557   -9.1559
            7   C8x C    27.5401  -10.5785
            8   C8y C    23.5909   -8.4002
            9   C8x C    22.5089   -9.2844
            10  C8x C    23.0155  -10.5156
            11  C1a C    24.5621  -12.8613
            12  C1a C    23.5797   -6.9751
            13  C1c C    28.3884   -8.3115
            14  C1a C    29.5849   -9.0331
            15  C1a C    28.4136   -6.9016
BOND        16
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    1  11 1
            13    8  12 1
            14    6  13 1
            15   13  14 1
            16   13  15 1
///
ENTRY       D01038                      Drug
NAME        Hesperidin (JAN)
FORMULA     C28H34O15
EXACT_MASS  610.1898
MOL_WEIGHT  610.5606
REMARK      Same as: C09755
EFFICACY    Vascular protectant
DBLINKS     CAS: 520-26-3
            PubChem: 7848101
            ChEBI: 28775
            LigandBox: D01038
            NIKKAJI: J4.480F
ATOM        43
            1   C1y C    12.5300  -10.2200
            2   C1y C    12.5300  -11.6200
            3   C1y C    13.7424  -12.3200
            4   C1y C    14.9549  -11.6200
            5   C1y C    14.9549  -10.2200
            6   O2x O    13.7424   -9.5200
            7   O1a O    16.1673  -12.3200
            8   C8x C    17.3797  -11.6200
            9   C8y C    17.3797  -10.2200
            10  O2a O    16.1673   -9.5200
            11  C8y C    18.5922  -12.3200
            12  C8y C    19.8046  -11.6200
            13  C8y C    19.8046  -10.2200
            14  C8x C    18.5922   -9.5200
            15  C5x C    21.0170  -12.3200
            16  C1x C    22.2295  -11.6200
            17  C1y C    22.2295  -10.2200
            18  O2x O    21.0170   -9.5200
            19  O5x O    21.0170  -13.7199
            20  O1a O    18.5922  -13.7197
            21  C1b C    11.3176   -9.5200
            22  C8y C    23.4646   -9.5066
            23  O1a O    11.3176  -12.3200
            24  O1a O    13.7424  -13.7198
            25  O2a O    10.1221  -10.2104
            26  C1y C     8.9347   -9.5249
            27  O2x O     8.9346   -8.1202
            28  C1y C     7.7221   -7.4203
            29  C1y C     6.5097   -8.1204
            30  C1y C     6.5099   -9.5251
            31  C1y C     7.7224  -10.2250
            32  C8x C    24.6719  -10.2034
            33  C8x C    25.8842   -9.5032
            34  C8y C    25.8840   -8.1032
            35  C8y C    24.6767   -7.4064
            36  C8x C    23.4644   -8.1066
            37  O1a O    24.6768   -6.0204
            38  O2a O    27.1009   -7.4003
            39  C1a C    28.3137   -8.1002
            40  O1a O     5.2998  -10.2239
            41  O1a O     7.7224  -11.6198
            42  C1a C     7.7220   -6.0202
            43  O1a O     5.2972   -7.4206
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     8   9 1
            8     9  10 1
            9     5  10 1 #Up
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 2
            21   11  20 1
            22    1  21 1 #Up
            23   17  22 1 #Down
            24    4   7 1 #Down
            25    2  23 1 #Down
            26    3  24 1 #Up
            27   21  25 1
            28   26  25 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   22  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   22  36 1
            41   35  37 1
            42   34  38 1
            43   38  39 1
            44   30  40 1 #Down
            45   31  41 1 #Down
            46   28  42 1 #Down
            47   29  43 1 #Up
///
ENTRY       D01039                      Drug
NAME        Thymol (JP18/NF);
            Thymol (TN)
FORMULA     C10H14O
EXACT_MASS  150.1045
MOL_WEIGHT  150.2176
REMARK      Same as: C09908
            Therapeutic category: 7319
            Product: D01039<JP>
EFFICACY    Anthelmintic, Pharmaceutic aid (stabilizer)
DBLINKS     CAS: 89-83-8
            PubChem: 7848102
            ChEBI: 27607
            PDB-CCD: IPB
            LigandBox: D01039
            NIKKAJI: J10.606B
ATOM        11
            1   C8y C    24.3488  -18.9804
            2   C8y C    25.5597  -18.2760
            3   C8x C    23.1320  -18.2760
            4   C1c C    24.3546  -20.3777
            5   C8x C    25.5597  -16.8728
            6   O1a O    26.7649  -18.9747
            7   C8x C    23.1320  -16.8728
            8   C1a C    23.1378  -21.0763
            9   C1a C    25.5656  -21.0704
            10  C8y C    24.3488  -16.1801
            11  C1a C    24.3546  -14.7771
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    7  10 2
///
ENTRY       D01040                      Drug
NAME        Bergenin (JAN)
FORMULA     C14H16O9
EXACT_MASS  328.0794
MOL_WEIGHT  328.2714
SOURCE      Mallotus japonicus [TAX:29747]
REMARK      Same as: C09919
EFFICACY    Antibiotic, Anti-inflammatory
COMMENT     Bergenin: major constituent of Mallotus japonicus
DBLINKS     CAS: 477-90-7
            PubChem: 7848103
            ChEBI: 69499
            LigandBox: D01040
            NIKKAJI: J475.124H
ATOM        23
            1   C8y C    21.2067  -18.0177
            2   C1y C    22.4184  -17.3247
            3   C8y C    21.2010  -19.4157
            4   C8y C    19.9952  -17.3187
            5   C1y C    23.6241  -18.0294
            6   O2x O    22.4300  -15.9267
            7   C7x C    22.4067  -20.1264
            8   C8x C    19.9952  -20.1206
            9   C8y C    18.7778  -18.0177
            10  O1a O    19.9952  -15.9208
            11  O7x O    23.6241  -19.4274
            12  C1y C    24.8415  -17.3480
            13  C1y C    23.6474  -15.2394
            14  O6a O    22.4008  -21.5301
            15  C8y C    18.7778  -19.4157
            16  O2a O    17.5664  -17.3187
            17  C1y C    24.8532  -15.9500
            18  O1a O    26.0530  -18.0527
            19  C1b C    23.6591  -13.8356
            20  O1a O    17.5664  -20.1206
            21  C1a C    16.3547  -18.0177
            22  O1a O    26.0763  -15.2568
            23  O1a O    24.8822  -13.1483
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 2
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23    7  11 1
            24    9  15 1
            25   13  17 1
///
ENTRY       D01041                      Drug
NAME        Sparteine (INN)
FORMULA     C15H26N2
EXACT_MASS  234.2096
MOL_WEIGHT  234.3803
SOURCE      Sarothmus scoparius [TAX:3835]
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C10783
            ATC code: C01BA04
            Chemical structure group: DG00195
EFFICACY    Antiarrhythmic, Oxytocic, Sodium channel blocker
COMMENT     Alkaloid
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 90-39-1
            PubChem: 7848104
            ChEBI: 28827
            LigandBox: D01041
            NIKKAJI: J4.317F
ATOM        17
            1   C1x C    26.2779   -7.0608
            2   C1x C    26.2779   -8.4571
            3   C1x C    27.4901   -9.1554
            4   C1x C    27.4901   -6.3625
            5   C1y C    28.6953   -7.0608
            6   N1y N    28.6893   -8.4571
            7   C1x C    29.8957   -9.1605
            8   C1y C    31.1079   -8.4675
            9   C1x C    31.1138   -7.0711
            10  C1y C    29.9075   -6.3676
            11  C1x C    31.1089   -5.6573
            12  N1y N    32.3219   -6.3414
            13  C1y C    32.3078   -7.7589
            14  C1x C    33.5284   -8.4798
            15  C1x C    34.7631   -7.7834
            16  C1x C    34.8004   -6.3657
            17  C1x C    33.5566   -5.6447
BOND        20
            1     8   9 1 #Up
            2    10   9 1 #Up
            3    10   5 1
            4    10  11 1
            5     8  13 1
            6    11  12 1
            7     1   2 1
            8     2   3 1
            9     3   6 1
            10    5   4 1
            11    4   1 1
            12    5   6 1
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1
            20    7   8 1
///
ENTRY       D01042                      Drug
NAME        Fipronil (JAN)
FORMULA     C12H4Cl2F6N4OS
EXACT_MASS  435.9387
MOL_WEIGHT  437.1478
REMARK      Same as: C11099
EFFICACY    Insecticide, GABA-gated chloride channel antagonist
COMMENT     Phenylpyrazole derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
            glutamate-gated chloride channel [KO:K05273]
DBLINKS     CAS: 120068-37-3
            PubChem: 7848105
            ChEBI: 5063
            LigandBox: D01042
            NIKKAJI: J562.376F
ATOM        26
            1   C8y C    33.5433  -14.0903
            2   C8y C    33.9769  -15.4215
            3   N5x N    32.8398  -16.2434
            4   N4y N    31.7027  -15.4215
            5   C8y C    32.1432  -14.0903
            6   C8x C    28.0687  -16.1196
            7   C8y C    28.0687  -17.5198
            8   C8x C    29.2850  -18.2233
            9   C8y C    30.4873  -17.5198
            10  C8y C    30.4873  -16.1196
            11  C8y C    29.2850  -15.4230
            12  X   Cl   29.2718  -14.0228
            13  C1d C    26.8513  -18.2164
            14  X   F    25.6341  -18.9059
            15  X   Cl   31.6922  -18.2233
            16  C3b C    35.1821  -16.1125
            17  N3a N    36.4274  -16.7388
            18  N1a N    31.1434  -13.0871
            19  S4a S    34.2323  -12.8760
            20  C1d C    35.6254  -12.8689
            21  X   F    37.0255  -12.8689
            22  O3c O    33.2331  -11.8768
            23  X   F    27.5438  -19.4327
            24  X   F    26.1588  -17.0001
            25  X   F    35.6219  -11.4800
            26  X   F    35.6289  -14.2800
BOND        27
            1     1   2 1
            2     7  13 1
            3     2   3 2
            4     3   4 1
            5     4   5 1
            6    13  14 1
            7     5   1 2
            8     9  15 1
            9     6   7 2
            10    2  16 1
            11    7   8 1
            12   16  17 3
            13    8   9 2
            14    5  18 1
            15    9  10 1
            16    1  19 1
            17   10  11 2
            18   19  20 1
            19   11   6 1
            20   10   4 1
            21   20  21 1
            22   11  12 1
            23   19  22 2
            24   13  23 1
            25   13  24 1
            26   20  25 1
            27   20  26 1
///
ENTRY       D01043                      Drug
NAME        Dimethyl sulfoxide (JAN/USP/INN);
            Rimso-50 (TN);
            Zymso (TN)
FORMULA     C2H6OS
EXACT_MASS  78.0139
MOL_WEIGHT  78.1334
REMARK      Same as: C11143
            Therapeutic category: 2590
            ATC code: G04BX13 M02AX03
            Product: D01043<JP/US>
EFFICACY    Anti-inflammatory (topical)
  DISEASE   Interstitial cystitis [DS:H01551]
DBLINKS     CAS: 67-68-5
            PubChem: 7848106
            ChEBI: 28262
            PDB-CCD: DMS
            LigandBox: D01043
            NIKKAJI: J1.933J
ATOM        4
            1   S4a S    21.7679  -17.3311
            2   O3c O    21.7608  -15.9311
            3   C1a C    20.5590  -18.0372
            4   C1a C    22.9838  -18.0250
BOND        3
            1     1   3 1
            2     1   2 2
            3     1   4 1
///
ENTRY       D01044                      Drug
NAME        Flupentixol (INN);
            Flupenthixol;
            Depixol (TN)
FORMULA     C23H25F3N2OS
EXACT_MASS  434.164
MOL_WEIGHT  434.5176
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
REMARK      ATC code: N05AF01
            Chemical structure group: DG00893
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2709-56-0
            PubChem: 7848107
            ChEBI: 5121
            LigandBox: D01044
            NIKKAJI: J9.515J
ATOM        30
            1   C8x C    14.5600  -19.8100
            2   C8x C    14.5600  -21.2100
            3   C8x C    15.8200  -21.9100
            4   C8x C    15.8200  -19.1100
            5   C8y C    16.9400  -19.8100
            6   C8y C    16.9400  -21.2100
            7   S2x S    18.2000  -21.9100
            8   C8y C    18.2000  -19.1100
            9   C8y C    19.3900  -19.8100
            10  C8y C    19.3900  -21.2100
            11  C8x C    20.5800  -21.9100
            12  C8x C    21.8400  -21.2100
            13  C8y C    21.8400  -19.8100
            14  C8x C    20.5800  -19.1100
            15  C2b C    18.2000  -17.7100
            16  C1b C    19.4129  -17.0107
            17  C1b C    19.4129  -15.6107
            18  N1y N    20.6083  -14.9203
            19  C1x C    21.7951  -15.6054
            20  C1x C    23.0075  -14.9054
            21  N1y N    23.0074  -13.5054
            22  C1x C    21.8207  -12.8203
            23  C1x C    20.6083  -13.5203
            24  C1b C    24.2424  -12.8100
            25  C1b C    25.4549  -13.5100
            26  O1a O    26.6673  -12.8100
            27  C1d C    23.0466  -19.1000
            28  X   F    24.2591  -18.4000
            29  X   F    22.3466  -17.8876
            30  X   F    23.7466  -20.3125
BOND        33
            1     8   5 1
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    5   4 1
            12    8  15 2
            13    4   1 2
            14    5   6 2
            15    6   7 1
            16    7  10 1
            17    9   8 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
///
ENTRY       D01045                      Drug
NAME        Sodium lauryl sulfate (JP18/NF)
FORMULA     C12H25O4S. Na
EXACT_MASS  288.1371
MOL_WEIGHT  288.3793
REMARK      Same as: C11166
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 151-21-3
            PubChem: 7848108
            ChEBI: 8984
            LigandBox: D01045
            NIKKAJI: J817F
ATOM        18
            1   C1a C    34.9879  -15.4237
            2   C1b C    33.7961  -14.7227
            3   C1b C    32.6042  -15.4237
            4   C1b C    31.3424  -14.7227
            5   O2a O    30.1506  -15.4237
            6   S4a S    28.7486  -15.4237
            7   O1d O    28.7486  -16.8257
            8   O1d O    27.3464  -15.4237 #-
            9   O1d O    28.7486  -14.0216
            10  Z   Na   25.2328  -15.3469 #+
            11  C1b C    32.6042  -15.4237
            12  C1b C    31.3424  -14.7227
            13  C1b C    32.6042  -15.4237
            14  C1b C    31.3424  -14.7227
            15  C1b C    32.6042  -15.4237
            16  C1b C    31.3424  -14.7227
            17  C1b C    32.6042  -15.4237
            18  C1b C    31.3424  -14.7227
BOND        16
            1     1   2 1
            2     5   6 1
            3     6   7 2
            4     6   8 1
            5     6   9 2
            6     4   5 1
            7     3   4 1
            8     3  12 1
            9    11  12 1
            10   11  14 1
            11   13  14 1
            12   13  16 1
            13   15  16 1
            14   15  18 1
            15   17  18 1
            16   17   2 1
BRACKET     1    31.2200  -16.0300   31.2200  -14.3500
            1    32.8300  -14.3500   32.8300  -16.0300
            1  5
  ORIGINAL  1    3   4
  REPEAT    1   11  12  13  14  15  16  17  18
///
ENTRY       D01046                      Drug
NAME        Gentian violet (USP);
            Methylrosanilinium chloride (JAN/INN);
            Methylrosaniline chloride;
            Crystal violet;
            Genapax (TN)
FORMULA     C25H30N3. Cl
EXACT_MASS  407.2128
MOL_WEIGHT  407.9788
REMARK      ATC code: D01AE02 G01AX09
EFFICACY    Disinfectant
COMMENT     Methylrosaniline chloride (previously used name)
DBLINKS     CAS: 548-62-9
            PubChem: 7848109
            ChEBI: 41688
            LigandBox: D01046
            NIKKAJI: J252.842H
ATOM        29
            1   C8x C    23.8057  -21.6412
            2   C8y C    23.8057  -23.0422
            3   C8x C    25.0190  -23.7427
            4   C8x C    26.2324  -23.0422
            5   C8y C    26.2324  -21.6412
            6   C8x C    25.0190  -20.9406
            7   C8x C    28.6590  -23.0422
            8   C8y C    28.6590  -21.6412
            9   C2c C    27.4457  -20.9406
            10  C8x C    29.8724  -23.7427
            11  C8y C    31.0857  -23.0422
            12  C8x C    31.0857  -21.6412
            13  C8x C    29.8724  -20.9406
            14  C2y C    27.4457  -19.5396
            15  C2x C    28.6611  -18.8379
            16  C2x C    28.6611  -17.4368
            17  C2y C    27.4477  -16.7363
            18  C2x C    26.2324  -17.4380
            19  C2x C    26.2324  -18.8391
            20  N1c N    22.5924  -23.7427
            21  C1a C    21.3960  -23.0518
            22  C1a C    22.5923  -25.1436
            23  N1c N    32.3031  -23.7450
            24  C1a C    33.5015  -23.0530
            25  C1a C    32.3031  -25.1436
            26  N2b N    27.4477  -15.3365 #+
            27  C1a C    26.2349  -14.6363
            28  C1a C    28.6616  -14.6357
            29  X   Cl   30.7409  -16.2472 #-
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    2  20 1
            23   20  21 1
            24   20  22 1
            25   11  23 1
            26   23  24 1
            27   23  25 1
            28   17  26 2
            29   26  27 1
            30   26  28 1
///
ENTRY       D01047                      Drug
NAME        Sulfathiazole (USP/INN)
FORMULA     C9H9N3O2S2
EXACT_MASS  255.0136
MOL_WEIGHT  255.3167
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C11169
            ATC code: D06BA02 J01EB07
            Product (mixture): D04856<JP>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 72-14-0
            PubChem: 7848110
            ChEBI: 9337
            PDB-CCD: YTZ
            LigandBox: D01047
            NIKKAJI: J1.425G
ATOM        16
            1   C8y C    14.6300  -17.7800
            2   S4a S    15.8200  -17.0800
            3   C8x C    14.6300  -19.1800
            4   C8x C    13.3700  -17.0800
            5   N1b N    17.0100  -17.7800
            6   O3c O    14.8400  -16.1000
            7   O3c O    16.8000  -16.1000
            8   C8x C    13.3700  -19.8800
            9   C8x C    12.1800  -17.7800
            10  C8y C    18.2700  -17.0800
            11  C8y C    12.1800  -19.1800
            12  N1a N    10.9200  -19.8800
            13  S2x S    19.4009  -17.9053
            14  C8x C    20.5352  -17.0847
            15  C8x C    20.1054  -15.7523
            16  N5x N    18.7054  -15.7494
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
///
ENTRY       D01048                      Drug
NAME        Panipenem (JP18/INN)
FORMULA     C15H21N3O4S
EXACT_MASS  339.1253
MOL_WEIGHT  339.4099
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Product (mixture): D02509<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, carbapenem
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 87726-17-8
            PubChem: 7848111
            ChEBI: 7911
            LigandBox: D01048
            NIKKAJI: J431.985K
ATOM        23
            1   C1y C    35.4900  -17.0100
            2   C1y C    29.1200  -15.1200
            3   C5x C    29.1200  -16.4500
            4   N1y N    30.3800  -16.4500
            5   C1y C    30.3800  -15.1200
            6   C2y C    31.7800  -16.8700
            7   C2y C    32.5500  -15.8200
            8   C1x C    31.7800  -14.7000
            9   C6a C    32.2000  -18.2000
            10  O6a O    33.5300  -18.2000
            11  O6a O    31.4300  -19.3200
            12  S2a S    34.7900  -15.8200
            13  C1c C    27.9300  -14.4200
            14  C1a C    26.6700  -15.1200
            15  O5x O    27.9300  -17.1500
            16  O1a O    27.9300  -13.0200
            17  C1x C    35.1400  -18.3400
            18  N1y N    36.2600  -19.1800
            19  C1x C    37.3800  -18.2700
            20  C1x C    36.8900  -17.0100
            21  C2c C    36.2600  -20.5800
            22  C1a C    37.4500  -21.2800
            23  N2a N    35.0700  -21.2800
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    2  13 1
            14   13  14 1
            15    3  15 2
            16   13  16 1 #Up
            17    1  12 1 #Up
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22    1  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
///
ENTRY       D01049                      Drug
NAME        Nimesulide (JAN/INN)
FORMULA     C13H12N2O5S
EXACT_MASS  308.0467
MOL_WEIGHT  308.3098
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      ATC code: M01AX17 M02AA26
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX-2 inhibitor
COMMENT     Sulfonamide derivative
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 51803-78-2
            PubChem: 7848112
            ChEBI: 44445
            PDB-CCD: NIM
            LigandBox: D01049
            NIKKAJI: J12.917H
ATOM        21
            1   C8y C    25.6724  -16.9148
            2   C8x C    25.6724  -18.3147
            3   C8y C    26.8886  -19.0112
            4   C8x C    28.0978  -18.3147
            5   C8x C    28.0978  -16.9148
            6   C8y C    26.8886  -16.2114
            7   C8x C    20.8395  -16.9217
            8   C8x C    20.8395  -18.3217
            9   C8x C    22.0556  -19.0181
            10  C8x C    23.2648  -18.3217
            11  C8y C    23.2648  -16.9217
            12  C8x C    22.0556  -16.2183
            13  O2a O    24.4695  -16.2114
            14  N1b N    26.8752  -14.8114
            15  S4a S    28.0853  -14.1079
            16  C1a C    29.2953  -13.3972
            17  O3c O    28.7817  -15.3179
            18  O3c O    27.3817  -12.8907
            19  N2b N    26.8752  -20.4112 #+
            20  O3a O    25.5883  -21.1775 #-
            21  O3a O    28.0853  -21.1146
BOND        22
            1     9  10 2
            2    10  11 1
            3    11  12 2
            4    12   7 1
            5     6   1 1
            6    11  13 1
            7    13   1 1
            8     6  14 1
            9     1   2 2
            10   14  15 1
            11    2   3 1
            12   15  16 1
            13    3   4 2
            14   15  17 2
            15    4   5 1
            16   15  18 2
            17    5   6 2
            18    3  19 1
            19    7   8 2
            20   19  20 1
            21    8   9 1
            22   19  21 2
///
ENTRY       D01050                      Drug
NAME        Nifuratel (USAN);
            Macmiror (TN)
FORMULA     C10H11N3O5S
EXACT_MASS  285.0419
MOL_WEIGHT  285.2764
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
            Antifungal
             DG01555  5-Nitrofuran antifungal
            Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
REMARK      ATC code: G01AX05
EFFICACY    Antibacterial, Antifungal, Antiprotozoal (trichomonas)
COMMENT     Nitrofuran derivative
DBLINKS     CAS: 4936-47-4
            PubChem: 7848113
            LigandBox: D01050
            NIKKAJI: J8.785H
ATOM        19
            1   C7x C    33.3810  -15.8496
            2   N1y N    33.3810  -17.2562
            3   N2b N    32.1854  -17.9595
            4   C2b C    30.9898  -17.3265
            5   C8y C    29.7942  -17.9595
            6   O2x O    28.6690  -17.1859
            7   C8y C    27.5437  -17.9595
            8   C8x C    27.9657  -19.2958
            9   C8x C    29.3019  -19.2958
            10  N2b N    26.2778  -17.2562 #+
            11  O3a O    25.0822  -17.9595 #-
            12  O3a O    26.2778  -15.8496
            13  C1x C    34.7876  -17.7485
            14  C1y C    35.5612  -16.5529
            15  O7x O    34.7876  -15.4277
            16  O6a O    32.2557  -15.0057
            17  C1b C    36.9677  -16.5332
            18  S2a S    37.6545  -15.3044
            19  C1a C    39.0545  -15.3044
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
///
ENTRY       D01051                      Drug
NAME        Spiperone (JAN/USAN);
            Spiropitan (TN)
FORMULA     C23H26FN3O2
EXACT_MASS  395.2009
MOL_WEIGHT  395.4698
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      Therapeutic category: 1179
            Product: D01051<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 749-02-0
            PubChem: 7848114
            ChEBI: 9233
            PDB-CCD: SIP
            LigandBox: D01051
            NIKKAJI: J3.320K
ATOM        29
            1   N1y N    26.8289  -17.2797
            2   N1x N    30.7754  -14.0613
            3   C1x C    31.5060  -15.2542
            4   N1y N    30.5878  -16.3243
            5   C1z C    29.2967  -15.7828
            6   C5x C    29.3413  -14.3917
            7   C1x C    29.3410  -17.2043
            8   C1x C    28.0502  -15.1344
            9   C1x C    28.1362  -17.9562
            10  C1x C    26.7826  -15.8742
            11  C1b C    25.6795  -17.9800
            12  C1b C    24.4742  -17.2770
            13  C1b C    23.2763  -17.9743
            14  C5a C    22.0770  -17.2652
            15  O5a O    22.0581  -15.8696
            16  C8y C    20.8608  -17.9699
            17  C8x C    20.8640  -19.3738
            18  C8x C    19.6478  -20.0787
            19  C8y C    18.4295  -19.3777
            20  C8x C    18.4272  -17.9721
            21  C8x C    19.6434  -17.2674
            22  X   F    17.2132  -20.0824
            23  C8y C    30.9070  -17.6744
            24  C8x C    29.9061  -18.6173
            25  C8x C    30.2294  -19.9858
            26  C8x C    31.5762  -20.3901
            27  C8x C    32.5771  -19.4472
            28  C8x C    32.2538  -18.0787
            29  O5x O    28.2672  -13.5087
BOND        32
            1     7   9 1
            2     8  10 1
            3     9   1 1
            4    10   1 1
            5     2   3 1
            6     3   4 1
            7     4   5 1
            8     5   6 1
            9     6   2 1
            10    5   7 1
            11    5   8 1
            12   14  16 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  16 2
            23   19  22 1
            24   11   1 1
            25    4  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32    6  29 2
///
ENTRY       D01052                      Drug
NAME        Cefozopran (INN);
            SCE 2787
FORMULA     C19H17N9O5S2
EXACT_MASS  515.0794
MOL_WEIGHT  515.5256
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01777  Fourth-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C11203
            ATC code: J01DE03
            Chemical structure group: DG00588
            Product (DG00588): D02233<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 113359-04-9
            PubChem: 7848115
            ChEBI: 3502
            LigandBox: D01052
            NIKKAJI: J404.780J
ATOM        35
            1   C1y C    25.4312  -18.8404
            2   N1y N    25.4312  -20.2357
            3   C2y C    26.6171  -20.9334
            4   C2y C    27.8032  -20.2357
            5   C1x C    27.8032  -18.8404
            6   S2x S    26.6171  -18.1427
            7   C1y C    24.0358  -18.8404
            8   C5x C    24.0358  -20.2357
            9   N1b N    22.7800  -18.1427
            10  C5a C    21.5941  -18.8404
            11  O5a O    21.5941  -20.2357
            12  O5x O    22.7800  -20.9334
            13  C2c C    20.4080  -18.1427
            14  C1b C    29.0590  -20.9334
            15  C8y C    19.1522  -18.8404
            16  N5y N    30.2451  -20.2357 #+
            17  N5x N    18.1057  -18.0031
            18  S2x S    16.9197  -18.7706
            19  C8y C    17.3383  -20.1659
            20  N5x N    18.7335  -20.1659
            21  N2b N    20.4080  -16.7473
            22  C6a C    26.6171  -22.3287
            23  O6a O    27.8032  -23.0264 #-
            24  O6a O    25.3614  -23.0264
            25  N1a N    16.5011  -21.2821
            26  C8y C    31.3911  -21.0360
            27  N4y N    32.5075  -20.1961
            28  C8x C    32.0537  -18.8748
            29  C8x C    30.6568  -18.8981
            30  C8x C    31.3911  -22.4310
            31  C8x C    32.5874  -23.1225
            32  C8x C    33.8269  -22.4079
            33  N5x N    33.8269  -21.0129
            34  O2a O    21.6548  -16.0342
            35  C1a C    21.6548  -14.6342
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   16  26 2
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   16  29 1
            33   26  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  27 1
            38   21  34 1
            39   34  35 1
///
ENTRY       D01053                      Drug
NAME        Penicillin G potassium (USP);
            Benzylpenicillin potassium (JP18);
            Pfizerpen (TN)
FORMULA     C16H17N2O4S. K
EXACT_MASS  372.0546
MOL_WEIGHT  372.4805
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      Therapeutic category: 6111
            ATC code: J01CE01 S01AA14
            Chemical structure group: DG00534
            Product (DG00534): D01053<JP/US> D02157<JP/US> D02461<US> D05408<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Pneumonia due to Streptococcus pneumoniae [DS:H01321]
            Endocarditis [DS:H00334]
            Anthrax [DS:H00328]
            Actinomycosis [DS:H01325]
            Botulism [DS:H00339]
            Gas gangrene [DS:H00336]
            Tetanus [DS:H00337]
            Diphtheria [DS:H00343]
            Listeria infections [DS:H00332]
            Pasteurella infections [DS:H00306]
            Haverhill fever [DS:H01314]
            Rat bite fever [DS:H01314]
            Gonococcal infections [DS:H00315]
            Syphilis [DS:H00354]
            Meningococcal meningitis [DS:H00314]
TARGET      penicillin binding protein
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 113-98-4
            PubChem: 7848116
            ChEBI: 7963
            LigandBox: D01053
            NIKKAJI: J9.869H
ATOM        24
            1   C1y C    28.4000  -14.5226
            2   C5x C    28.4000  -15.9274
            3   N1y N    29.8049  -15.9274
            4   C1y C    29.8049  -14.5226
            5   C1y C    31.1394  -16.3488
            6   C1z C    31.9822  -15.2249
            7   S2x S    31.1394  -14.1010
            8   C1a C    32.9657  -16.2083
            9   C1a C    32.9657  -14.2415
            10  C6a C    31.6311  -17.6833
            11  O6a O    33.0358  -17.6833 #-
            12  O6a O    30.7881  -18.8071
            13  N1b N    27.2059  -13.8201
            14  C5a C    26.0118  -14.5226
            15  O5x O    27.2059  -16.6297
            16  O5a O    26.0118  -15.9274
            17  C1b C    24.7923  -13.8250
            18  C8y C    23.5999  -14.5203
            19  C8x C    22.3863  -13.8196
            20  C8x C    21.1728  -14.5203
            21  C8x C    21.1728  -15.9215
            22  C8x C    22.3863  -16.6221
            23  C8x C    23.5999  -15.9215
            24  Z   K    34.5100  -17.7100 #+
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D01054                      Drug
NAME        Cefluprenam (JAN/INN);
            E 1077
FORMULA     C20H25FN8O6S2
EXACT_MASS  556.1323
MOL_WEIGHT  556.5909
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 116853-25-9
            PubChem: 7848117
            ChEBI: 3488
            LigandBox: D01054
            NIKKAJI: J596.929H
ATOM        37
            1   C1y C    24.2268  -18.8162
            2   N1y N    24.2268  -20.2091
            3   C2y C    25.4332  -20.9053
            4   C2y C    26.6393  -20.2091
            5   C1x C    26.6393  -18.8162
            6   S2x S    25.4332  -18.1198
            7   C1y C    22.8337  -18.8162
            8   C5x C    22.8337  -20.2091
            9   N1b N    21.6277  -18.1198
            10  C5a C    20.4212  -18.8162
            11  O5a O    20.4212  -20.2091
            12  O5x O    21.6277  -20.9053
            13  C2c C    19.2149  -18.1198
            14  C2b C    27.8641  -20.9164
            15  C8y C    17.9893  -18.8278
            16  C2b C    29.0754  -20.2175
            17  N5x N    16.8638  -17.9849
            18  S2x S    15.7100  -18.7946
            19  C8y C    16.1234  -20.1420
            20  N5x N    17.5327  -20.1652
            21  N2b N    19.2148  -16.7053
            22  C6a C    25.4332  -22.3210
            23  O6a O    24.2228  -23.0196
            24  O6a O    26.6558  -23.0269 #-
            25  C1b C    30.2949  -20.9217
            26  N1d N    31.4761  -20.2399 #+
            27  C1b C    32.6713  -20.9302
            28  C5a C    33.8598  -20.2443
            29  N1a N    35.0511  -20.9324
            30  O5a O    33.8601  -18.8384
            31  C1b C    31.4764  -18.8384
            32  C1a C    31.4761  -21.6405
            33  C1a C    30.2461  -18.1277
            34  N1a N    15.2664  -21.2823
            35  O2a O    20.3905  -16.0266
            36  C1b C    20.3905  -14.6302
            37  X   F    21.5876  -13.9389
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   16  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   26  31 1
            34   26  32 1
            35   31  33 1
            36   19  34 1
            37   21  35 1
            38   35  36 1
            39   36  37 1
///
ENTRY       D01055                      Drug
NAME        Emivirine (USAN/INN);
            Coactinon (TN)
FORMULA     C17H22N2O3
EXACT_MASS  302.163
MOL_WEIGHT  302.3682
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 149950-60-7
            PubChem: 7848118
            ChEBI: 44143
            PDB-CCD: MKC
            LigandBox: D01055
ATOM        22
            1   N4x N    20.5566  -14.9099
            2   C8y C    20.5566  -16.3099
            3   N4y N    21.7690  -17.0099
            4   C8y C    22.9814  -16.3099
            5   C8y C    22.9814  -14.9099
            6   C8y C    21.7690  -14.2099
            7   O5x O    21.7690  -12.8099
            8   O5x O    19.3441  -17.0099
            9   C1c C    24.1951  -14.2091
            10  C1a C    25.4089  -14.9099
            11  C1a C    24.1951  -12.8099
            12  C1b C    21.7690  -18.4098
            13  O2a O    20.5572  -19.1094
            14  C1b C    24.1951  -17.0107
            15  C8y C    24.1951  -18.4098
            16  C8x C    22.9838  -19.1092
            17  C8x C    22.9838  -20.5092
            18  C8x C    24.1961  -21.2092
            19  C8x C    25.4076  -20.5098
            20  C8x C    25.4076  -19.1098
            21  C1b C    19.3441  -18.4098
            22  C1a C    18.1317  -19.1098
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1
            13   12  13 1
            14    4  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   13  21 1
            23   21  22 1
///
ENTRY       D01056                      Drug
NAME        Benzbromarone (JP18/USAN/INN);
            Uroleap (TN)
FORMULA     C17H12Br2O3
EXACT_MASS  421.9153
MOL_WEIGHT  424.0834
CLASS       Musculo-skeletal system agent
             DG02042  Uricosurics
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Therapeutic category: 3949
            ATC code: M04AB03
            Product: D01056<JP>
EFFICACY    Gout suppressant, Uricosuric
TARGET      URAT1 [HSA:116085] [KO:K08208]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 3562-84-3
            PubChem: 7848119
            ChEBI: 3023
            PDB-CCD: R75
            LigandBox: D01056
            NIKKAJI: J3.404E
ATOM        22
            1   C8x C    15.0500  -18.8300
            2   C8x C    15.0500  -20.2300
            3   C8x C    16.2624  -20.9300
            4   C8y C    17.4749  -20.2300
            5   C8y C    17.4749  -18.8300
            6   C8x C    16.2624  -18.1300
            7   O2x O    18.8064  -20.6626
            8   C8y C    19.6293  -19.5300
            9   C8y C    18.8064  -18.3974
            10  C1b C    21.0000  -19.5300
            11  C1a C    21.7000  -20.7424
            12  C5a C    19.2376  -17.0706
            13  C8y C    20.6169  -16.7775
            14  C8x C    21.5795  -17.8469
            15  C8y C    22.9490  -17.5561
            16  C8y C    23.3818  -16.2247
            17  C8y C    22.4193  -15.1553
            18  C8x C    21.0498  -15.4461
            19  X   Br   22.8399  -13.8609
            20  O1a O    24.7464  -15.9350
            21  X   Br   23.8974  -18.6098
            22  O5a O    18.3111  -16.0415
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   17  19 1
            22   16  20 1
            23   15  21 1
            24   12  22 2
///
ENTRY       D01057                      Drug
NAME        Biapenem (JAN/USAN/INN);
            Omegacin (TN)
FORMULA     C15H18N4O4S
EXACT_MASS  350.1049
MOL_WEIGHT  350.3928
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Same as: C11268
            Therapeutic category: 6139
            ATC code: J01DH05
            Product: D01057<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 120410-24-4
            PubChem: 7848120
            ChEBI: 3089
            LigandBox: D01057
            NIKKAJI: J550.678F
ATOM        24
            1   C1y C    26.9273  -14.0156
            2   C5x C    26.9273  -15.3748
            3   N1y N    28.2186  -15.3748
            4   C1y C    28.2186  -14.0156
            5   C2y C    29.5098  -15.7826
            6   C2y C    30.3254  -14.6952
            7   C1y C    29.5098  -13.6078
            8   C6a C    29.9176  -17.0738
            9   O6a O    31.2768  -17.0738 #-
            10  O6a O    29.1700  -18.1612
            11  S2a S    32.3008  -14.6952
            12  C1a C    29.9253  -12.3137
            13  C1y C    32.9958  -15.8991
            14  C1x C    34.3652  -15.8991
            15  C1x C    32.5727  -17.2015
            16  N5y N    33.4713  -18.0065 #+
            17  N4y N    34.9278  -17.2015
            18  C8x C    34.1037  -19.3088
            19  N5x N    35.4731  -19.3088
            20  C8x C    35.8962  -18.0065
            21  C1c C    25.7149  -13.3156
            22  C1a C    24.5025  -14.0156
            23  O5x O    25.7149  -16.0748
            24  O1a O    25.7152  -11.9002
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    6  11 1
            13    7  12 1 #Up
            14   11  13 1
            15   13  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   14  17 1
            20   16  18 2
            21   18  19 1
            22   19  20 2
            23   17  20 1
            24    1  21 1
            25   21  22 1
            26    2  23 2
            27   21  24 1 #Up
///
ENTRY       D01058                      Drug
NAME        Lenapenem hydrochloride hydrate (JAN);
            BO 2727
FORMULA     C18H29N3O5S. HCl. H2O
EXACT_MASS  453.17
MOL_WEIGHT  453.9812
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
EFFICACY    Antibacterial
COMMENT     beta-Lactam, carbapenem
INTERACTION  
DBLINKS     PubChem: 7848121
            ChEBI: 2964
            LigandBox: D01058
ATOM        29
            1   C1y C    32.1935  -17.9320
            2   C1y C    25.8534  -16.0504
            3   C5x C    25.8534  -17.4084
            4   N1y N    27.1433  -17.4084
            5   C1y C    27.1433  -16.0504
            6   C2y C    28.4334  -17.8157
            7   C2y C    29.2481  -16.7294
            8   C1y C    28.4334  -15.6431
            9   C6a C    28.8408  -19.1056
            10  O6a O    30.1986  -19.1056
            11  O6a O    28.0939  -20.1920
            12  S2a S    31.4991  -16.7294
            13  C1a C    28.8485  -14.3502
            14  C1c C    24.6423  -15.3511
            15  C1a C    23.4309  -16.0504
            16  O5x O    24.6423  -18.1076
            17  O1a O    24.6426  -13.9371
            18  C1x C    31.8207  -19.2780
            19  N1x N    32.9854  -20.0473
            20  C1y C    34.0769  -19.1777
            21  C1x C    33.5889  -17.9407
            22  C1c C    35.4643  -19.2101
            23  O1a O    36.1969  -20.4029
            24  C1b C    37.5305  -18.0114
            25  C1b C    36.1312  -17.9793
            26  N1b N    38.2059  -16.7644
            27  C1a C    39.6180  -16.7256
            28  X   Cl   40.2819  -18.7777
            29  O0  O    40.7019  -20.2480
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    8  13 1 #Up
            14    2  14 1
            15   14  15 1
            16    3  16 2
            17   14  17 1 #Up
            18    1  12 1 #Up
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   20  22 1
            25   22  23 1 #Up
            26   24  25 1
            27   22  25 1
            28   24  26 1
            29   26  27 1
///
ENTRY       D01059                      Drug
NAME        Nimustine hydrochloride (JAN);
            Nidran (TN)
FORMULA     C9H13ClN6O2. HCl
EXACT_MASS  308.0555
MOL_WEIGHT  309.1525
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      Same as: C11276
            Therapeutic category: 4219
            ATC code: L01AD06
            Chemical structure group: DG00679
            Product (DG00679): D01059<JP>
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 55661-38-6
            PubChem: 7848122
            ChEBI: 7576
            LigandBox: D01059
            NIKKAJI: J239.129E
ATOM        19
            1   C8y C    19.8800  -19.6000
            2   N5x N    19.8800  -18.2000
            3   C8y C    21.0700  -17.5000
            4   C8y C    22.2600  -18.2000
            5   C8x C    22.2600  -19.6000
            6   N5x N    21.0700  -20.3000
            7   C1a C    18.6200  -20.3000
            8   N1a N    21.0700  -16.1000
            9   C1b C    23.5200  -17.5000
            10  N1b N    24.7100  -18.2000
            11  C5a C    25.9000  -17.5000
            12  O5a O    25.9000  -16.1000
            13  N1c N    27.1600  -18.2000
            14  C1b C    28.3500  -17.5000
            15  C1b C    29.5400  -18.2000
            16  X   Cl   30.7300  -17.5700
            17  N2b N    27.1600  -19.6000
            18  O3a O    25.9000  -20.3000
            19  X   Cl   33.8100  -17.6400
BOND        18
            1     2   3 1
            2     9  10 1
            3     3   4 2
            4    10  11 1
            5     4   5 1
            6    11  12 2
            7     5   6 2
            8    11  13 1
            9     6   1 1
            10   13  14 1
            11   14  15 1
            12    1   7 1
            13   15  16 1
            14   13  17 1
            15    3   8 1
            16    1   2 2
            17    4   9 1
            18   17  18 2
///
ENTRY       D01060                      Drug
NAME        Technetium Tc 99m sestamibi (USP);
            Technetium (99mTc) sestamibi (INN);
            Cardiolite (TN)
FORMULA     C36H66N6O6Tc
EXACT_MASS  775.4107
MOL_WEIGHT  777.852
REMARK      ATC code: V09GA01
            Product: D01060<US>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (radiopaque medium, cardiac perfusion)
DBLINKS     CAS: 109581-73-9
            PubChem: 7848123
            ChEBI: 9423
            NIKKAJI: J2.194.986H
ATOM        49
            1   Z   Tc    5.3000  -12.3708
            2   C2b C     6.1728  -12.3750
            3   C2b C     4.4689  -12.3708
            4   C2b C     4.7958  -13.1166
            5   C2b C     5.7968  -13.1135
            6   N2b N     5.3844  -13.7814
            7   N2b N     4.0115  -13.1154
            8   C2b C     4.9664  -11.5420
            9   C2b C     5.8829  -11.6292
            10  N2b N     6.5849  -11.6272
            11  N2b N     5.5044  -10.8407
            12  C1b C     6.3365  -10.8409
            13  C1b C     6.9397  -12.2294
            14  C1b C     6.3273  -13.5353
            15  C1b C     4.5641  -13.7532
            16  C1b C     3.6042  -12.4087
            17  C1b C     4.4689  -10.9419
            18  C1d C     6.7491  -10.1223
            19  N2b N     6.5883  -12.8377
            20  C1d C     7.6458  -12.2274
            21  C1d C     6.8050  -14.1102
            22  C1d C     4.1274  -14.4448
            23  N2b N     4.0137  -11.6991
            24  C1d C     2.7834  -12.4074
            25  C1d C     4.0903  -10.2503
            26  C1a C     7.0283   -9.3683
            27  C1a C     6.1700   -9.5328
            28  O2a O     7.6657  -10.2141
            29  C1a C     8.2909   -9.4245
            30  C1a C     8.3881  -11.8880
            31  C1a C     7.4555  -11.4233
            32  O2a O     7.9233  -12.9516
            33  C1a C     8.8268  -12.9526
            34  C1a C     7.3773  -14.6493
            35  C1a C     7.4146  -13.7416
            36  O2a O     6.4189  -14.7313
            37  C1a C     6.7772  -15.3768
            38  C1a C     4.1196  -15.2507
            39  C1a C     4.8994  -14.8058
            40  O2a O     3.2637  -14.4341
            41  C1a C     2.8205  -15.1822
            42  C1a C     1.9512  -12.3965
            43  C1a C     2.3781  -13.1046
            44  O2a O     2.2356  -11.6651
            45  C1a C     1.3001  -11.6630
            46  C1a C     3.6729   -9.4547
            47  C1a C     3.2997  -10.2502
            48  O2a O     4.4880   -9.4475
            49  C1a C     4.0811   -8.7027
BOND        48
            1    17  25 1
            2    11  12 1
            3    18  26 1
            4     5   6 2
            5    18  27 1
            6    10  13 1
            7    18  28 1
            8     1   2 1
            9    28  29 1
            10   19  14 1
            11   20  30 1
            12    4   7 2
            13   20  31 1
            14    6  15 1
            15   20  32 1
            16    3  23 2
            17   32  33 1
            18    7  16 1
            19   21  34 1
            20    1   4 1
            21   21  35 1
            22   23  17 1
            23   21  36 1
            24    1   8 1
            25   36  37 1
            26   12  18 1
            27   22  38 1
            28   22  39 1
            29    1   9 1
            30   22  40 1
            31   13  20 1
            32   40  41 1
            33    1   5 1
            34   24  42 1
            35   14  21 1
            36   24  43 1
            37    9  10 2
            38   24  44 1
            39   15  22 1
            40   44  45 1
            41    2  19 2
            42   25  46 1
            43    8  11 2
            44   25  47 1
            45   16  24 1
            46   25  48 1
            47    1   3 1
            48   48  49 1
///
ENTRY       D01061                      Drug
NAME        Irinotecan hydrochloride (USP);
            Irinotecan hydrochloride hydrate (JP18);
            Irinotecan hydrochloride trihydrate;
            CPT 11;
            CPT-11;
            Campto (TN);
            Camptosar (TN);
            Onivyde (TN)
FORMULA     C33H38N4O6. 3H2O. HCl
EXACT_MASS  676.2875
MOL_WEIGHT  677.1848
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02970  CES substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
REMARK      Therapeutic category: 4240
            ATC code: L01CE02
            Chemical structure group: DG00726
            Product (DG00726): D01061<JP/US>
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
  DISEASE   Adenocarcinoma of the pancreas [DS:H00019]
            Carcinoma of the colon or rectum [DS:H00020]
COMMENT     Camptothecin [CPD:C01897] derivative
            Irinotecan forms cleavable complex with DNA and inhibit DNA synthesis.
            Active form of prodrug: SN-38 [CPD:C11173]
TARGET      TOP1 [HSA:7150] [KO:K03163]
METABOLISM  Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
INTERACTION  
DBLINKS     CAS: 136572-09-3
            PubChem: 7848124
            ChEBI: 90881
            LigandBox: D01061
ATOM        47
            1   X   Cl    6.3178  -11.7757
            2   O0  O    10.5410  -11.7757
            3   C8y C    12.1100   -7.2100
            4   C8x C    12.1100   -8.6100
            5   C8x C    13.3224   -9.3100
            6   C8y C    14.5349   -8.6100
            7   C8y C    14.5349   -7.2100
            8   C8x C    13.3224   -6.5100
            9   N5x N    15.7473   -9.3100
            10  C8y C    16.9597   -8.6100
            11  C8y C    16.9597   -7.2100
            12  C8y C    15.7473   -6.5100
            13  O7a O    10.8976   -6.5100
            14  C7a C     9.6851   -7.2100
            15  O6a O     9.6851   -8.6100
            16  N1y N     8.4540   -6.4990
            17  C1x C     8.4543   -5.1101
            18  C1x C     7.2420   -4.4098
            19  C1y C     6.0294   -5.1095
            20  C1x C     6.0291   -6.4984
            21  C1x C     7.2414   -7.1987
            22  N1y N     4.8103   -4.4053
            23  C1x C     4.8107   -3.0101
            24  C1x C     3.5985   -2.3098
            25  C1x C     2.3859   -3.0094
            26  C1x C     2.3854   -4.4045
            27  C1x C     3.5977   -5.1049
            28  C8y C    18.2912   -9.0426
            29  N4y N    19.1141   -7.9100
            30  C1x C    18.2912   -6.7774
            31  C8y C    20.5100   -7.9100
            32  C8y C    21.2100   -9.1224
            33  C8y C    20.5196  -10.3179
            34  C8x C    19.1103  -10.3180
            35  C1z C    21.2195  -11.5304
            36  C7x C    22.6195  -11.5306
            37  O7x O    23.3099  -10.3351
            38  C1x C    22.6100   -9.1226
            39  O5x O    21.2100   -6.6976
            40  O6a O    23.3254  -12.7534
            41  C1b C    15.7473   -5.1100
            42  C1a C    14.5369   -4.4112
            43  C1b C    19.8195  -11.5304
            44  O1a O    21.2195  -12.9500
            45  C1a C    19.1121  -12.7636
            46  O0  O    10.5410  -11.7757
            47  O0  O    10.5410  -11.7757
BOND        49
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12    3  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  27 1
            29   10  28 1
            30   28  29 1
            31   29  30 1
            32   11  30 1
            33   29  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   32  38 1
            42   34  28 2
            43   31  39 2
            44   36  40 2
            45   12  41 1
            46   41  42 1
            47   35  43 1 #Down
            48   35  44 1 #Up
            49   43  45 1
BRACKET     1     8.6800  -12.7400    8.6800  -10.6400
            1    11.0600  -10.6400   11.0600  -12.7400
            1  3
  ORIGINAL  1    2
  REPEAT    1   46  47
///
ENTRY       D01062                      Drug
NAME        Cetylpyridinium chloride (USP);
            Cetylpyridinium chloride hydrate (JAN);
            Sprol (TN)
FORMULA     C21H38N. Cl. H2O
EXACT_MASS  357.2798
MOL_WEIGHT  358.0014
REMARK      Same as: C11307
            Therapeutic category: 2399
            ATC code: B05CA01 D08AJ03 D09AA07 R02AA06
            Chemical structure group: DG00184
            Product (DG00184): D01062<JP>
            Product (mixture): D04881<JP>
EFFICACY    Disinfectant (oral), Pharmaceutic aid (preservative)
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 6004-24-6
            PubChem: 7848125
            ChEBI: 3566
            LigandBox: D01062
            NIKKAJI: J257.089K
ATOM        24
            1   X   Cl   36.2600   -8.2600 #-
            2   O0  O    37.5900  -11.3400
            3   C1b C    14.3500   -8.3300
            4   C1b C    15.6100   -9.0300
            5   C1b C    16.8000   -8.4000
            6   C1b C    17.9900   -9.1000
            7   C1b C    19.2500   -8.4000
            8   C1b C    20.4400   -9.1000
            9   C1b C    21.6300   -8.4000
            10  C1b C    22.8900   -9.1700
            11  C1b C    24.0800   -8.4700
            12  C1b C    25.2700   -9.1700
            13  C1b C    26.5300   -8.5400
            14  C1b C    27.7900   -9.2400
            15  C1b C    28.9100   -8.5400
            16  C1b C    30.1700   -9.3100
            17  C1b C    31.3600   -8.6100
            18  N5y N    32.5500   -9.3100 #+
            19  C1a C    13.0900   -9.1000
            20  C8x C    32.5386  -10.7100
            21  C8x C    33.7453  -11.4198
            22  C8x C    34.9634  -10.7297
            23  C8x C    34.9748   -9.3297
            24  C8x C    33.7681   -8.6199
BOND        22
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13    3   4 1
            14    4   5 1
            15    5   6 1
            16    3  19 1
            17   18  20 2
            18   20  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   18  24 1
///
ENTRY       D01063                      Drug
NAME        Gentamicin sulfate (JP18/USP);
            Garamycin (TN);
            Gentacin (TN)
FORMULA     C19H37N5O7(R1)(R2). H2SO4
SOURCE      Micromonospora purpurea [TAX:1877]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C11334
            Therapeutic category: 1317 2634 6134
            ATC code: D06AX07 J01GB03 S01AA11 S02AA14 S03AA06
            Chemical structure group: DG00401
            Product (DG00401): D01063<JP/US>
            Product (mixture): D04773<JP> D10302<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Bacterial endocarditis [DS:H00334]
COMMENT     R1,R2: See Gentamicin C [CPD:C01918]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1405-41-0
            PubChem: 7848126
            ChEBI: 5312
            NIKKAJI: J399.179B
ATOM        38
            1   S4a S    53.5166  -22.8214
            2   O1d O    53.5166  -21.4177
            3   O1d O    53.5166  -24.1551
            4   O1d O    54.9203  -22.8214
            5   O1d O    52.1830  -22.8214
            6   C1x C    38.9466  -19.9619
            7   C1z C    38.9466  -21.3632
            8   C1y C    40.1600  -22.0639
            9   C1y C    41.3736  -21.3632
            10  C1y C    41.3736  -19.9619
            11  O2x O    40.1600  -19.2614
            12  O2a O    42.6058  -19.2504
            13  C1y C    43.8193  -18.5497
            14  C1y C    45.0612  -19.2669
            15  C1x C    46.2748  -18.5664
            16  C1y C    46.2750  -17.1651
            17  C1y C    45.0331  -16.4480
            18  C1y C    43.8195  -17.1484
            19  O1a O    42.6058  -22.0749
            20  C1a C    38.5840  -22.7167
            21  O1a O    37.5453  -21.3632
            22  N1b N    40.1600  -23.4649
            23  C1a C    38.9298  -24.1754
            24  N1a N    45.0610  -20.6625
            25  O1a O    42.6345  -16.4639
            26  N1a N    47.5120  -16.4509
            27  O2a O    45.0333  -15.0576
            28  C1y C    46.2535  -14.3534
            29  O2x O    47.4531  -15.0464
            30  C1y C    48.6668  -14.3461
            31  C1x C    48.6671  -12.9449
            32  C1x C    47.4675  -12.2519
            33  C1y C    46.2538  -12.9521
            34  C1c C    49.8987  -15.0577
            35  Z   R#   51.0955  -14.3670
            36  N1b N    49.8984  -16.4586
            37  Z   R#   51.0952  -17.1500
            38  N1a N    45.0266  -12.2431
BOND        39
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   10  12 1 #Down
            12   13  12 1 #Down
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19    9  19 1 #Down
            20    7  20 1 #Down
            21    7  21 1 #Up
            22    8  22 1 #Up
            23   22  23 1
            24   14  24 1 #Up
            25   18  25 1 #Up
            26   16  26 1 #Up
            27   17  27 1 #Down
            28   28  27 1 #Down
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   28  33 1
            35   30  34 1
            36   34  35 1 #Up
            37   34  36 1
            38   36  37 1
            39   33  38 1 #Down
///
ENTRY       D01064                      Drug
NAME        Raltitrexed (JAN/USAN/INN);
            Tomudex (TN)
FORMULA     C21H22N4O6S
EXACT_MASS  458.126
MOL_WEIGHT  458.4876
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
REMARK      Same as: C11372
            ATC code: L01BA03
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     AAdvanced colorectal cancer treatment
TARGET      TYMS [HSA:7298] [KO:K00560]
INTERACTION  
DBLINKS     CAS: 112887-68-0
            PubChem: 7848127
            ChEBI: 5847
            PDB-CCD: D16
            LigandBox: D01064
            NIKKAJI: J409.820J
ATOM        32
            1   S2x S    30.1700  -18.9000
            2   C8y C    31.2900  -19.7400
            3   C8x C    30.8700  -21.0700
            4   C8x C    29.4700  -21.0700
            5   C8y C    28.9800  -19.7400
            6   N1c N    27.7900  -19.0400
            7   C1b C    26.6000  -19.7400
            8   C1a C    27.7900  -17.6400
            9   C8y C    25.4100  -19.0400
            10  C8x C    24.1500  -19.7400
            11  C8x C    24.1500  -16.9400
            12  C8x C    25.4100  -17.6400
            13  C8y C    22.9600  -17.6400
            14  C8y C    22.9600  -19.0400
            15  C8y C    21.7700  -19.7400
            16  N4x N    20.5100  -19.0400
            17  C8y C    20.5100  -17.6400
            18  N5x N    21.7700  -16.9400
            19  C1a C    19.3200  -16.9400
            20  O5x O    21.7700  -21.1400
            21  C5a C    32.4800  -20.4400
            22  N1b N    33.6700  -19.7400
            23  O5a O    32.4800  -21.8400
            24  C1c C    34.9300  -20.4400
            25  C1b C    36.1200  -19.7400
            26  C6a C    34.9300  -21.8400
            27  C1b C    37.3100  -20.4400
            28  O6a O    36.1200  -22.5400
            29  O6a O    33.6700  -22.5400
            30  C6a C    38.5700  -19.8100
            31  O6a O    39.7600  -20.5100
            32  O6a O    38.5700  -18.4100
BOND        34
            1    11  12 2
            2    12   9 1
            3     1   2 1
            4    13  14 2
            5    14  15 1
            6    15  16 1
            7    16  17 1
            8    17  18 2
            9    18  13 1
            10   17  19 1
            11   15  20 2
            12    3   4 1
            13    5   6 1
            14    4   5 2
            15    6   7 1
            16    6   8 1
            17    5   1 1
            18    7   9 1
            19    2   3 2
            20    9  10 2
            21   10  14 1
            22   13  11 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   24  26 1 #Up
            28   25  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 1
            32   30  31 1
            33   30  32 2
            34   21   2 1
///
ENTRY       D01065                      Drug
NAME        Ubidecarenone (JP18/INN);
            Adelir (TN)
FORMULA     C59H90O4
EXACT_MASS  862.6839
MOL_WEIGHT  863.3435
REMARK      Same as: C11378
            Therapeutic category: 2119
            ATC code: C01EB09
            Product: D01065<JP>
EFFICACY    Cardiotonic, Coenzyme, ATP production enhancer
COMMENT     synonym: Coenzyme Q10, Ubiquinone
DBLINKS     CAS: 303-98-0
            PubChem: 7848128
            ChEBI: 46245
            PDB-CCD: U10
            LigandBox: D01065
            NIKKAJI: J11.405G
ATOM        63
            1   C1b C    12.8718  -19.0442
            2   C2b C    14.0803  -18.3465
            3   C2c C    15.2886  -19.0442
            4   C1a C    16.4971  -18.3465
            5   C1a C    15.2886  -20.4396
            6   C1b C     8.0381  -19.0442
            7   C2b C     9.2466  -18.3465
            8   C2c C    10.4549  -19.0442
            9   C1b C    11.6634  -18.3465
            10  C1a C    10.4549  -20.4396
            11  C2y C     6.5942  -18.3436
            12  C5x C     5.3765  -19.0538
            13  C2y C     6.5942  -16.9334
            14  C2y C     4.1647  -18.3436
            15  O5x O     5.3765  -20.4524
            16  C5x C     5.3765  -16.2277
            17  C1a C     7.8062  -16.2277
            18  C2y C     4.1647  -16.9334
            19  O2a O     2.9516  -19.0364
            20  O5x O     5.3765  -14.8349
            21  O2a O     2.9574  -16.2277
            22  C1a C     1.7396  -18.3320
            23  C1a C     2.9648  -14.8393
            24  C1b C     8.0381  -19.0442
            25  C2b C     9.2466  -18.3465
            26  C2c C    10.4549  -19.0442
            27  C1b C    11.6634  -18.3465
            28  C1a C    10.4549  -20.4396
            29  C1b C     8.0381  -19.0442
            30  C2b C     9.2466  -18.3465
            31  C2c C    10.4549  -19.0442
            32  C1b C    11.6634  -18.3465
            33  C1a C    10.4549  -20.4396
            34  C1b C     8.0381  -19.0442
            35  C2b C     9.2466  -18.3465
            36  C2c C    10.4549  -19.0442
            37  C1b C    11.6634  -18.3465
            38  C1a C    10.4549  -20.4396
            39  C1b C     8.0381  -19.0442
            40  C2b C     9.2466  -18.3465
            41  C2c C    10.4549  -19.0442
            42  C1b C    11.6634  -18.3465
            43  C1a C    10.4549  -20.4396
            44  C1b C     8.0381  -19.0442
            45  C2b C     9.2466  -18.3465
            46  C2c C    10.4549  -19.0442
            47  C1b C    11.6634  -18.3465
            48  C1a C    10.4549  -20.4396
            49  C1b C     8.0381  -19.0442
            50  C2b C     9.2466  -18.3465
            51  C2c C    10.4549  -19.0442
            52  C1b C    11.6634  -18.3465
            53  C1a C    10.4549  -20.4396
            54  C1b C     8.0381  -19.0442
            55  C2b C     9.2466  -18.3465
            56  C2c C    10.4549  -19.0442
            57  C1b C    11.6634  -18.3465
            58  C1a C    10.4549  -20.4396
            59  C1b C     8.0381  -19.0442
            60  C2b C     9.2466  -18.3465
            61  C2c C    10.4549  -19.0442
            62  C1b C    11.6634  -18.3465
            63  C1a C    10.4549  -20.4396
BOND        63
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     3   5 1
            5    13  16 1
            6    13  17 1
            7    14  18 2
            8    14  19 1
            9    16  20 2
            10   18  21 1
            11   19  22 1
            12   16  18 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 2
            17   21  23 1
            18    6   7 1
            19    7   8 2
            20    8   9 1
            21    9   1 1
            22    8  10 1
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26    6  27 1
            27   26  28 1
            28   29  30 1
            29   30  31 2
            30   31  32 1
            31   24  32 1
            32   31  33 1
            33   34  35 1
            34   35  36 2
            35   36  37 1
            36   29  37 1
            37   36  38 1
            38   39  40 1
            39   40  41 2
            40   41  42 1
            41   34  42 1
            42   41  43 1
            43   44  45 1
            44   45  46 2
            45   46  47 1
            46   39  47 1
            47   46  48 1
            48   49  50 1
            49   50  51 2
            50   51  52 1
            51   44  52 1
            52   51  53 1
            53   54  55 1
            54   55  56 2
            55   56  57 1
            56   49  57 1
            57   56  58 1
            58   59  60 1
            59   60  61 2
            60   61  62 1
            61   54  62 1
            62   61  63 1
            63   59  11 1
BRACKET     1     7.7000  -21.4200    7.7000  -17.5000
            1    12.0400  -17.5000   12.0400  -21.4200
            1  9
  ORIGINAL  1    6   7   8   9  10
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60  61  62  63
///
ENTRY       D01066                      Drug
NAME        Polymyxin B sulfate (USP/INN);
            Polymixin B sulfate (JP18);
            Aerosporin (TN)
FORMULA     C55H95N16O13R. xH2SO4
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      Same as: C11613
            Therapeutic category: 2634 6126
            ATC code: A07AA05 J01XB02 S01AA18 S02AA11 S03AA03
            Chemical structure group: DG00083
            Product (DG00083): D01066<JP/US>
            Product (mixture): D02144<JP> D02531<US> D11086<US> D11096<US> D11097<US> D11177<US> D11855<US> D12134<US> D12135<US>
EFFICACY    Antibacterial, Cell membrane function inhibitor
COMMENT     Polymyxin B1 ( R = -CH3)
            Polymyxin B2 ( R = -H)
            Plypeptide
TARGET      Lipopolysaccharide
INTERACTION  
DBLINKS     CAS: 1405-20-5
            PubChem: 7848129
            ChEBI: 8310
            NIKKAJI: J310.926G
ATOM        90
            1   N1b N    39.6227  -19.8397
            2   C1c C    38.5126  -14.2311
            3   C5a C    39.6727  -13.5535
            4   O5a O    39.6649  -12.2063
            5   N1b N    37.3408  -13.5596
            6   C1c C    45.4510  -19.2499
            7   N1b N    43.1200  -19.2374
            8   C1c C    41.9504  -19.9047
            9   C5a C    40.7923  -19.2247
            10  O5a O    40.7877  -18.1032
            11  C5a C    44.2853  -19.9106
            12  O5a O    44.2816  -21.2649
            13  N1b N    45.4427  -17.8960
            14  C5a C    46.6126  -17.2116
            15  O5a O    47.7839  -17.8814
            16  C1c C    46.6320  -14.4917
            17  N1b N    40.8438  -14.2239
            18  C1c C    42.0147  -13.5396
            19  C5a C    43.1785  -14.2168
            20  O5a O    43.2132  -15.5639
            21  N1b N    44.3424  -13.5325
            22  C1b C    47.6795  -13.7419
            23  C1c C    48.8909  -14.3363
            24  C1a C    50.0154  -13.5863
            25  C1a C    48.8447  -15.6802
            26  C1b C    42.0117  -12.1923
            27  C8y C    43.1772  -11.5126
            28  C8x C    44.3386  -12.1901
            29  C8x C    45.5042  -11.5104
            30  C8x C    45.5011  -10.1631
            31  C8x C    44.3324   -9.4886
            32  C8x C    43.1669  -10.1685
            33  C1b C    46.6255  -19.9196
            34  C1b C    46.6258  -21.2739
            35  N1a N    47.7932  -21.9437
            36  C1b C    41.9419  -21.2590
            37  C1b C    40.7706  -21.9217
            38  N1a N    40.7622  -23.2760
            39  C1b C    38.5166  -15.5783
            40  C1b C    39.6857  -16.2521
            41  N1a N    40.8649  -15.6420
            42  C1c C    38.4775  -19.1147
            43  C1c C    38.5337  -17.5585
            44  C5a C    37.2834  -19.7425
            45  N1b N    36.2153  -19.0244
            46  O5a O    37.3043  -21.0956
            47  C1b C    36.2013  -17.6783
            48  C1a C    39.7280  -16.9305
            49  O1a O    37.3956  -16.8404
            50  C1b C    35.0561  -16.9532
            51  C5a C    35.7864  -13.5537
            52  O5a O    35.1849  -12.3836
            53  C1c C    35.1042  -14.7884
            54  N1b N    33.9031  -14.0757
            55  C5a C    32.7393  -14.7529
            56  C1c C    31.5754  -14.0757
            57  O5a O    32.7393  -16.1000
            58  N1b N    30.4074  -14.7514
            59  C5a C    29.2412  -14.0729
            60  C1b C    31.5771  -12.7284
            61  C1b C    32.7452  -12.0599
            62  N1a N    32.7467  -10.7056
            63  O5a O    29.2427  -12.7255
            64  C1c C    28.0731  -14.7485
            65  N1b N    26.8998  -14.0698
            66  C1c C    28.0714  -16.4456
            67  O1a O    29.2378  -17.1243
            68  C1a C    26.8964  -17.1214
            69  C5a C    25.7317  -14.7456
            70  C1c C    24.5654  -14.0741
            71  O5a O    25.7300  -16.0928
            72  N1b N    23.3973  -14.7427
            73  C5a C    22.2311  -14.0712
            74  C1b C    21.0630  -14.7398
            75  C1b C    24.5671  -12.7198
            76  C1b C    25.7351  -12.0511
            77  N1a N    25.7368  -10.6968
            78  O5a O    22.2328  -12.7169
            79  C1b C    19.8897  -14.0683
            80  C1b C    18.7217  -14.7370
            81  C1b C    17.5553  -14.0654
            82  C1c C    16.3874  -14.7339
            83  C1b C    15.2210  -14.0625
            84  C1a C    16.3857  -16.0813
            85  R   R    14.0530  -14.7310
            86  S4a S    22.0199  -20.6382
            87  O1d O    20.6178  -20.6382
            88  O1d O    23.4221  -20.6382
            89  O1d O    22.0842  -19.2301
            90  O1d O    22.0842  -22.0402
BOND        90
            1     6  13 1
            2    43  48 1
            3    43  49 1 #Down
            4    23  25 1
            5    47  50 1
            6    53  50 1 #Down
            7    18  26 1 #Down
            8     5  51 1
            9    13  14 1
            10   51  52 2
            11   26  27 1
            12   51  53 1
            13    2   5 1
            14   53  54 1
            15   14  15 2
            16   54  55 1
            17    7   8 1
            18   55  56 1
            19    8   9 1
            20   55  57 2
            21    9  10 2
            22   56  58 1
            23   27  28 2
            24   58  59 1
            25   28  29 1
            26   56  60 1 #Up
            27   29  30 2
            28   60  61 1
            29   30  31 1
            30   61  62 1
            31   31  32 2
            32   59  63 2
            33   32  27 1
            34   59  64 1
            35   64  65 1
            36    6  33 1 #Up
            37   64  66 1 #Down
            38    7  11 1
            39   66  67 1 #Down
            40   33  34 1
            41   66  68 1
            42    3   4 2
            43   65  69 1
            44   34  35 1
            45   69  70 1
            46   18  19 1
            47   69  71 2
            48    8  36 1 #Up
            49   70  72 1
            50   19  20 2
            51   72  73 1
            52   36  37 1
            53   73  74 1
            54   19  21 1
            55   70  75 1 #Up
            56   37  38 1
            57   75  76 1
            58   17   3 1
            59   76  77 1
            60    1   9 1
            61   73  78 2
            62   17  18 1
            63   74  79 1
            64    2  39 1 #Down
            65   79  80 1
            66   21  16 1
            67   80  81 1
            68   39  40 1
            69   81  82 1
            70   14  16 1
            71   82  83 1
            72   40  41 1
            73   82  84 1
            74   11  12 2
            75   83  85 1
            76    1  42 1
            77   16  22 1 #Up
            78   42  43 1 #Down
            79   11   6 1
            80   42  44 1
            81   22  23 1
            82   44  45 1
            83    3   2 1
            84   44  46 2
            85   23  24 1
            86   45  47 1
            87   86  87 1
            88   86  88 1
            89   86  89 2
            90   86  90 2
BRACKET     1    19.2500  -22.4700   19.2500  -18.5500
            1    24.7100  -18.5500   24.7100  -22.4700
            1  x
  ORIGINAL  1   86  87  88  89  90
  REPEAT    1 
///
ENTRY       D01067                      Drug
NAME        Polysorbate 80 (JP18/NF/INN);
            Tween 80 (TN)
FORMULA     C24H44O6(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x
REMARK      Same as: C11625
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     w+x+y+z=20
DBLINKS     CAS: 9005-65-6
            PubChem: 7848130
            ChEBI: 53426
            NIKKAJI: J209.268I
ATOM        42
            1   C1y C    26.7318  -19.0766
            2   C1y C    28.0714  -19.0766
            3   C1y C    28.4854  -17.8025
            4   O2x O    27.4016  -17.0151
            5   C1x C    26.3179  -17.8025
            6   O2a O    29.6456  -19.8120
            7   C1b C    30.8057  -19.1421
            8   O2a O    30.8057  -17.8025
            9   C1c C    29.6456  -17.1327
            10  C1b C    23.9975  -19.1421
            11  O2a O    25.1576  -19.8120
            12  O1a O    21.6773  -19.1421
            13  C1b C    22.8375  -19.8120
            14  C1b C    31.9659  -19.8120
            15  O1a O    33.1261  -19.1421
            16  C1b C    33.1261  -17.8025
            17  C1b C    31.9659  -17.1327
            18  C1b C    29.6457  -15.7218
            19  O2a O    30.8308  -15.0373
            20  C1b C    31.9873  -15.7048
            21  C1b C    33.1169  -15.0523
            22  O1a O    34.2622  -17.1463
            23  O7a O    34.6624  -15.7124
            24  C7a C    35.7985  -15.0562
            25  C1b C    36.9386  -15.7144
            26  C2b C    38.2864  -15.0572
            27  O6a O    35.7984  -13.7122
            28  C2b C    39.4256  -15.7149
            29  C1b C    40.5638  -15.0575
            30  C1a C    42.7076  -15.7151
            31  C1b C    36.9386  -15.7144
            32  C1b C    36.9386  -15.7144
            33  C1b C    36.9386  -15.7144
            34  C1b C    36.9386  -15.7144
            35  C1b C    36.9386  -15.7144
            36  C1b C    36.9386  -15.7144
            37  C1b C    40.5638  -15.0575
            38  C1b C    40.5638  -15.0575
            39  C1b C    40.5638  -15.0575
            40  C1b C    40.5638  -15.0575
            41  C1b C    40.5638  -15.0575
            42  C1b C    40.5638  -15.0575
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   12  13 1
            11   10  13 1
            12    7  14 1
            13   14  15 1
            14   16  17 1
            15    8  17 1
            16    1  11 1
            17    2   6 1
            18    9  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   21  23 1
            24   23  24 1
            25   24  27 2
            26   26  28 2
            27   24  25 1
            28   25  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  26 1
            35   28  29 1
            36   29  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  30 1
BRACKET     1    22.7500  -20.5100   22.7500  -18.9000
            1    25.4800  -18.9000   25.4800  -20.5100
            1  w
  ORIGINAL  1   10  11  13
  REPEAT    1 
            2    29.4000  -20.5100   29.4000  -18.9000
            2    32.0600  -18.9000   32.0600  -20.5100
            2  z
  ORIGINAL  2    6   7  14
  REPEAT    2 
            3    30.5200  -18.3400   30.5200  -16.7300
            3    33.1800  -16.7300   33.1800  -18.3400
            3  y
  ORIGINAL  3    8  16  17
  REPEAT    3 
            4    30.5200  -16.2400   30.5200  -14.5600
            4    33.1800  -14.5600   33.1800  -16.2400
            4  x
  ORIGINAL  4   19  20  21
  REPEAT    4 
            5    36.6800  -16.5200   36.6800  -14.9800
            5    37.3100  -14.9800   37.3100  -16.5200
            5  7
  ORIGINAL  5   25
  REPEAT    5   31  32  33  34  35  36
            6    40.1800  -16.3800   40.1800  -14.7700
            6    40.8800  -14.7700   40.8800  -16.3800
            6  7
  ORIGINAL  6   29
  REPEAT    6   37  38  39  40  41  42
///
ENTRY       D01068                      Drug
NAME        Vinblastine sulfate (JP18/USP);
            Exal (TN);
            Velban (TN)
FORMULA     C46H58N4O9. H2SO4
EXACT_MASS  908.3878
MOL_WEIGHT  909.0526
SOURCE      Catharanthus roseus [TAX:4058]
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C11626
            Therapeutic category: 4240
            ATC code: L01CA01
            Chemical structure group: DG00689
            Product (DG00689): D01068<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
  DISEASE   Hodgkin's disease [DS:H00007]
            Mycosis fungoides [DS:H01463]
            Carcinoma of the testis [DS:H00023]
            Kaposi's sarcoma [DS:H00041]
            Letterer-Siwe disease [DS:H01512]
            Choriocarcinoma [DS:H00028]
            Carcinoma of the breast [DS:H00031]
COMMENT     Vinca alkaloid
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 143-67-9
            PubChem: 7848131
            ChEBI: 9984
            LigandBox: D01068
            NIKKAJI: J524.971F
ATOM        64
            1   S4a S    32.3820  -14.5300
            2   O1d O    32.3820  -13.1300
            3   O1d O    32.3820  -15.9300
            4   O1d O    30.9819  -14.5300
            5   O1d O    33.7819  -14.5300
            6   C1z C    19.8800  -17.4300
            7   C8y C    18.7600  -16.6600
            8   C1x C    21.1400  -16.6600
            9   C7a C    19.5300  -18.6900
            10  C8y C    18.7600  -15.2600
            11  N4x N    17.6400  -17.2900
            12  C1y C    21.1400  -15.4000
            13  O7a O    18.0600  -19.1800
            14  O6a O    20.3700  -19.7400
            15  C8y C    16.4500  -15.2600
            16  C1x C    17.9900  -14.1400
            17  C8y C    16.4500  -16.6600
            18  C1x C    20.0200  -14.7700
            19  C1a C    17.2200  -20.5800
            20  C8x C    15.2600  -14.6300
            21  C1x C    18.7600  -13.1600
            22  C8x C    15.2600  -17.2900
            23  N1y N    20.0200  -13.5100
            24  C8x C    14.2100  -15.2600
            25  C8x C    14.2100  -16.6600
            26  C1x C    21.1400  -12.7400
            27  C1z C    22.2600  -13.3700
            28  C1x C    22.2600  -14.5600
            29  O1a O    23.5200  -12.6700
            30  C1b C    23.4724  -14.0700
            31  C1a C    23.4725  -15.4698
            32  C1z C    27.4400  -19.6000
            33  C1y C    28.5600  -18.9000
            34  C1y C    27.4400  -20.8600
            35  C1x C    26.6000  -18.4800
            36  C1z C    29.6800  -19.6000
            37  N1y N    28.5600  -17.5700
            38  C1z C    28.5600  -21.5600
            39  N1y N    26.3200  -21.5600
            40  C8y C    25.2000  -20.8600
            41  C1x C    27.2300  -17.5700
            42  C1y C    29.6800  -20.8600
            43  C2x C    30.8700  -18.9000
            44  C1b C    30.8000  -20.2300
            45  C1x C    29.6800  -16.9400
            46  C7a C    29.4700  -22.6800
            47  O1a O    28.0700  -23.4500
            48  C1a C    26.3200  -22.8900
            49  O7a O    33.0400  -22.1900
            50  C2x C    30.8700  -17.5700
            51  C1a C    31.9200  -19.6000
            52  O7a O    29.4700  -24.0100
            53  O6a O    30.8000  -22.1900
            54  C1a C    30.6600  -24.7100
            55  C1a C    35.4900  -22.1900
            56  C7a C    34.2300  -21.4900
            57  O6a O    34.2300  -20.0900
            58  C8y C    25.2000  -19.6000
            59  C8x C    24.0800  -18.9700
            60  C8x C    24.0800  -21.5600
            61  C8y C    22.9600  -19.6000
            62  C8y C    22.9600  -20.9300
            63  O2a O    21.8400  -21.5600
            64  C1a C    20.7200  -20.9300
BOND        71
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     6   8 1
            7     6   9 1 #Up
            8     7  10 2
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 2
            13   10  15 1
            14   10  16 1
            15   11  17 1
            16   12  18 1 #Down
            17   12  28 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   23  18 1 #Down
            23   20  24 2
            24   22  25 2
            25   23  26 1
            26   15  17 2
            27   21  23 1
            28   27  26 1
            29   24  25 1
            30   27  28 1
            31   27  29 1 #Up
            32   27  30 1 #Down
            33   30  31 1
            34   32  33 1
            35   32  34 1
            36   32  35 1 #Up
            37   33  36 1
            38   33  37 1
            39   34  38 1
            40   34  39 1
            41   35  41 1
            42   36  42 1
            43   36  43 1
            44   36  44 1 #Down
            45   37  45 1
            46   38  46 1 #Down
            47   38  47 1 #Up
            48   39  48 1
            49   42  49 1 #Up
            50   43  50 2
            51   44  51 1
            52   46  52 1
            53   37  41 1
            54   38  42 1
            55   39  40 1
            56   45  50 1
            57   46  53 2
            58   52  54 1
            59   55  56 1
            60   49  56 1
            61   56  57 2
            62   58  59 1
            63   40  60 1
            64   59  61 2
            65   60  62 2
            66   62  63 1
            67   63  64 1
            68   61  62 1
            69   58  32 1
            70   58  40 2
            71    6  61 1 #Down
///
ENTRY       D01069                      Drug
NAME        Cilazapril (USAN);
            Cilazapril hydrate (JP18);
            Inhibace (TN)
FORMULA     C22H31N3O5. H2O
EXACT_MASS  435.2369
MOL_WEIGHT  435.5139
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144
            ATC code: C09AA08
            Chemical structure group: DG00340
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Cilazaprilat [CPD:C17309]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 92077-78-6
            PubChem: 7848132
            ChEBI: 145568
            LigandBox: D01069
            NIKKAJI: J1.634.622E
ATOM        31
            1   C1x C    19.1800  -19.8800
            2   N1y N    18.3400  -18.7600
            3   N1y N    18.6900  -17.4300
            4   C5x C    19.9500  -16.8700
            5   C1x C    20.5800  -19.8800
            6   C1y C    21.2100  -17.5000
            7   C1x C    21.4900  -18.8300
            8   C1y C    17.6400  -16.4500
            9   C1x C    16.3100  -16.8700
            10  C1x C    15.9600  -18.2000
            11  C1x C    17.0100  -19.1800
            12  C6a C    17.9490  -15.0845
            13  O6a O    19.2686  -14.6742
            14  O6a O    16.8878  -14.1042
            15  O5x O    19.9818  -15.4704
            16  C7a C    23.9149  -18.8300
            17  C1c C    23.9149  -17.4300
            18  N1b N    22.7024  -16.7300
            19  C1b C    25.1460  -16.7190
            20  C1b C    26.3512  -17.4147
            21  C8y C    27.5335  -16.7319
            22  O7a O    25.1460  -19.5410
            23  O6a O    22.7214  -19.5192
            24  C1b C    26.3512  -18.8453
            25  C1a C    27.5335  -19.5281
            26  C8x C    28.7275  -17.4212
            27  C8x C    29.9399  -16.7212
            28  C8x C    29.9399  -15.3212
            29  C8x C    28.7460  -14.6319
            30  C8x C    27.5335  -15.3319
            31  O0  O    32.2000  -18.4800
BOND        32
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  11 1
            13    8  12 1 #Up
            14   12  13 2
            15   12  14 1
            16    4  15 2
            17   17  16 1 #Up
            18   17  18 1
            19    6  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   16  22 1
            24   16  23 2
            25   22  24 1
            26   24  25 1
            27   21  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   21  30 1
///
ENTRY       D01070                      Drug
NAME        Candoxatril (JAN/USAN/INN)
FORMULA     C29H41NO7
EXACT_MASS  515.2883
MOL_WEIGHT  515.6383
EFFICACY    Antihypertensive, Neprilysin inhibitor
TARGET      MME (CD10) [HSA:4311] [KO:K01389]
DBLINKS     CAS: 123122-55-4
            PubChem: 7848133
            ChEBI: 3353
            LigandBox: D01070
            NIKKAJI: J391.069E
ATOM        37
            1   C1z C    26.0603  -15.7598
            2   C1x C    27.1997  -14.9468
            3   C1x C    26.7746  -13.6089
            4   C1x C    25.3711  -13.6009
            5   C1x C    24.9333  -14.9303
            6   O2a O    22.4351  -13.6423
            7   C1b C    23.6436  -14.3482
            8   C1c C    23.6365  -15.7476
            9   C1b C    24.8449  -16.4535
            10  C7a C    22.4209  -16.4413
            11  O7a O    21.2126  -15.7354
            12  O6a O    22.4139  -17.8407
            13  C5a C    27.2688  -16.4657
            14  N1b N    28.4842  -15.7721
            15  O5a O    27.3316  -17.8651
            16  C1y C    29.6926  -16.4779
            17  C1x C    29.6794  -17.8768
            18  C1x C    30.8879  -18.5829
            19  C1y C    32.1033  -17.8892
            20  C1x C    32.1104  -16.4898
            21  C1x C    30.9019  -15.7839
            22  C6a C    33.3117  -18.5951
            23  C8y C    19.9970  -16.4290
            24  C8x C    18.7857  -15.7302
            25  C8x C    18.7716  -18.5291
            26  C8x C    19.9870  -17.8355
            27  C8y C    17.5631  -17.8232
            28  C8y C    17.5760  -16.4172
            29  C1x C    16.2427  -15.9705
            30  C1x C    15.4132  -17.1004
            31  C1x C    16.2220  -18.2455
            32  C1b C    21.2426  -14.3233
            33  C1b C    20.0214  -13.6102
            34  O2a O    18.8175  -14.2970
            35  C1a C    17.6108  -13.5919
            36  O6a O    34.5230  -17.9040
            37  O6a O    33.3042  -20.0199
BOND        40
            1     4   5 1
            2    16  14 1 #Up
            3     6   7 1
            4     5   1 1
            5     8   7 1 #Down
            6     8   9 1
            7    16  17 1
            8    17  18 1
            9    18  19 1
            10   19  20 1
            11   20  21 1
            12   21  16 1
            13    1   2 1
            14   19  22 1 #Up
            15    8  10 1
            16   10  11 1
            17    2   3 1
            18   11  23 1
            19   10  12 2
            20    9   1 1
            21   23  24 2
            22   24  28 1
            23   27  25 1
            24   25  26 2
            25   26  23 1
            26    1  13 1
            27    3   4 1
            28   13  14 1
            29   13  15 2
            30   27  28 2
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  27 1
            35    6  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   22  36 1
            40   22  37 2
///
ENTRY       D01071                      Drug
NAME        Hexobarbital (JAN/INN)
FORMULA     C12H16N2O3
EXACT_MASS  236.1161
MOL_WEIGHT  236.267
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02025  Barbiturate anesthetics
REMARK      Same as: C11723
            ATC code: N01AF02 N05CA16
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 56-29-1
            PubChem: 7848134
            ChEBI: 5706
            LigandBox: D01071
            NIKKAJI: J1.915A
ATOM        17
            1   C1x C    27.2206  -15.0108
            2   C1x C    27.2070  -13.6108
            3   C1x C    25.9848  -12.9227
            4   C2x C    24.7836  -13.6344
            5   C2y C    24.7972  -15.0344
            6   C1x C    26.0122  -15.7225
            7   C1z C    23.5912  -15.7454
            8   C5x C    22.3746  -15.0546
            9   N1x N    21.2384  -15.7656
            10  C5x C    21.1812  -17.1656
            11  N1y N    22.3997  -17.8545
            12  C5x C    23.6057  -17.1435
            13  C1a C    24.8163  -16.4342
            14  O5x O    24.8250  -17.8316
            15  C1a C    22.4123  -19.2543
            16  O5x O    19.9750  -17.8762
            17  O5x O    22.4331  -13.6548
BOND        18
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12   7 1
            10    6   1 1
            11    7  13 1
            12   12  14 2
            13    5   7 1
            14   11  15 1
            15    1   2 1
            16   10  16 2
            17    2   3 1
            18    8  17 2
///
ENTRY       D01072                      Drug
NAME        Chloramphenicol palmitate (JP18/USP);
            Chloromycetin palmitate (TN)
FORMULA     C27H42Cl2N2O6
EXACT_MASS  560.242
MOL_WEIGHT  561.5382
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      Same as: C11726
            ATC code: D06AX02 D10AF03 G01AA05 J01BA01 S01AA01 S02AA01 S03AA08
            Chemical structure group: DG00399
            Product (DG00399): D00104<JP> D02185<JP/US>
EFFICACY    Antibacterial, Antirickettsial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
            Active form of prodrug: Chloramphenicol [DR:D00104]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 530-43-8
            PubChem: 7848135
            ChEBI: 3605
            LigandBox: D01072
            NIKKAJI: J6.700H
ATOM        37
            1   C8y C    12.6215  -14.5428
            2   C1c C    12.6208  -15.9456
            3   C8x C    11.4147  -13.8255
            4   C8x C    13.8536  -13.8269
            5   C1c C    13.8347  -16.6514
            6   O1a O    11.4004  -16.6444
            7   C8x C    11.4154  -12.4107
            8   C8x C    13.8543  -12.4121
            9   N1b N    15.0422  -15.9529
            10  C1b C    13.8209  -18.0544
            11  C8y C    12.6230  -11.7193
            12  C5a C    16.2559  -16.6587
            13  O7a O    12.6075  -18.7528
            14  N2b N    12.6239  -10.3093 #+
            15  C1c C    17.4694  -15.9671
            16  O5a O    16.2552  -18.0617
            17  O3a O    11.4171   -9.6106
            18  O3a O    13.8327   -9.6003 #-
            19  X   Cl   18.6831  -16.6658
            20  X   Cl   17.4760  -14.5572
            21  C7a C    12.6011  -20.1540
            22  O6a O    11.3808  -20.8454
            23  C1b C    13.8080  -20.8565
            24  C1b C    15.0285  -20.1651
            25  C1b C    16.2354  -20.8746
            26  C1b C    17.4470  -20.1759
            27  C1b C    18.6497  -20.8800
            28  C1b C    19.8671  -20.1842
            29  C1b C    21.0699  -20.8885
            30  C1b C    22.2733  -20.1926
            31  C1b C    23.4760  -20.8898
            32  C1b C    24.6725  -20.1940
            33  C1b C    25.8822  -20.8912
            34  C1b C    27.0787  -20.1953
            35  C1b C    28.2883  -20.8925
            36  C1b C    29.4848  -20.1967
            37  C1a C    30.6810  -20.8929
BOND        37
            1    15  19 1
            2    15  20 1
            3     8  11 1
            4    13  21 1
            5     1   2 1
            6    21  22 2
            7     1   3 2
            8    21  23 1
            9     1   4 1
            10   23  24 1
            11    2   5 1
            12   24  25 1
            13    2   6 1 #Down
            14   25  26 1
            15    3   7 1
            16   26  27 1
            17    4   8 2
            18   27  28 1
            19    5   9 1
            20   28  29 1
            21    5  10 1
            22   29  30 1
            23    7  11 2
            24   30  31 1
            25    9  12 1
            26   31  32 1
            27   10  13 1
            28   32  33 1
            29   11  14 1
            30   33  34 1
            31   12  15 1
            32   34  35 1
            33   12  16 2
            34   35  36 1
            35   14  17 2
            36   36  37 1
            37   14  18 1
///
ENTRY       D01073                      Drug
NAME        Clindamycin phosphate (JP18/USP);
            Cleocin (TN);
            Dalacin-S (TN);
            Evoclin (TN)
FORMULA     C18H34ClN2O8PS
EXACT_MASS  504.1462
MOL_WEIGHT  504.9629
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Same as: C11728
            Therapeutic category: 2634 6112
            ATC code: D10AF01 G01AA10 J01FF01
            Chemical structure group: DG00435
            Product (DG00435): D01073<JP/US> D01990<US> D02132<JP/US>
            Product (mixture): D10602<JP/US> D11084<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Infections due to susceptible strains of Streptococci [DS:H00333]
            Acne vulgaris [DS:H01445]
COMMENT     Semisynthetic lincosamide
            Active form of prodrug: Clindamycin [DR:D00277]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 24729-96-2
            PubChem: 7848136
            ChEBI: 3746
            LigandBox: D01073
            NIKKAJI: J286.383I
ATOM        31
            1   C1y C    20.3420  -15.6751
            2   C1y C    20.3420  -17.0766
            3   C1y C    21.5567  -17.7773
            4   C1y C    22.7713  -17.0766
            5   C1y C    22.7713  -15.6751
            6   O2x O    21.5567  -14.9744
            7   S2a S    23.9859  -14.9744
            8   C1a C    23.9859  -13.5730
            9   O2b O    23.9859  -17.7773
            10  O1a O    21.5567  -19.1789
            11  O1a O    19.1275  -17.7773
            12  C1c C    19.1275  -14.9744
            13  N1b N    17.9129  -15.6751
            14  C1c C    19.1275  -13.5730
            15  X   Cl   17.9129  -12.8722
            16  C1a C    20.3420  -12.8722
            17  C5a C    16.6983  -14.9744
            18  C1y C    15.4837  -15.6751
            19  O5a O    16.6983  -13.5730
            20  N1y N    14.3578  -14.8803
            21  C1x C    13.2387  -15.7030
            22  C1y C    13.6855  -17.0322
            23  C1x C    15.0690  -17.0253
            24  C1a C    14.3578  -13.4808
            25  C1b C    12.9918  -18.2479
            26  C1b C    11.6141  -18.2550
            27  C1a C    10.9162  -19.4785
            28  P1b P    25.2093  -17.0704
            29  O1c O    26.4215  -16.3706
            30  O1c O    24.5068  -15.8540
            31  O1c O    25.9066  -18.2777
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1 #Up
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29    9  28 1
            30   28  29 1
            31   28  30 2
            32   28  31 1
///
ENTRY       D01074                      Drug
NAME        Hetacillin (USAN/INN);
            Versapen (TN)
FORMULA     C19H23N3O4S
EXACT_MASS  389.1409
MOL_WEIGHT  389.4686
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C11729
            ATC code: J01CA18
            Chemical structure group: DG00532
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 3511-16-8
            PubChem: 7848137
            ChEBI: 5683
            LigandBox: D01074
            NIKKAJI: J7.741K
ATOM        27
            1   C1y C    27.5800  -15.5697
            2   C5x C    27.5800  -16.9415
            3   N1y N    28.9517  -16.9415
            4   C1y C    28.9517  -15.5697
            5   C1y C    30.2548  -17.3528
            6   C1z C    31.0776  -16.2554
            7   S2x S    30.2548  -15.1581
            8   C1a C    32.0379  -17.2156
            9   C1a C    32.0379  -15.2953
            10  C6a C    30.7348  -18.6559
            11  O6a O    32.1064  -18.6559
            12  O6a O    29.9117  -19.7531
            13  N1y N    26.4141  -14.8838
            14  C5x C    25.2482  -15.5697
            15  O5x O    26.4141  -17.6272
            16  O5x O    25.2482  -16.9415
            17  C1y C    24.0575  -14.8886
            18  C8y C    22.8933  -15.5674
            19  N1x N    24.0575  -13.5204
            20  C8x C    21.7083  -14.8833
            21  C8x C    20.5236  -15.5674
            22  C8x C    20.5236  -16.9357
            23  C8x C    21.7083  -17.6198
            24  C8x C    22.8933  -16.9357
            25  C1z C    26.4136  -13.4899
            26  C1a C    27.3843  -12.5059
            27  C1a C    25.8814  -12.2399
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1
///
ENTRY       D01075                      Drug
NAME        Cephaloridine (USAN);
            Cefaloridine (JAN/INN);
            Kefloridin (TN)
FORMULA     C19H17N3O4S2
EXACT_MASS  415.066
MOL_WEIGHT  415.486
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C11754
            ATC code: J01DB02
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 50-59-9
            PubChem: 7848138
            ChEBI: 3537
            LigandBox: D01075
            NIKKAJI: J1.361G
ATOM        28
            1   C1y C    27.6853  -14.5301
            2   N1y N    27.6853  -15.9281
            3   C2y C    28.8960  -16.6270
            4   C2y C    30.1068  -15.9281
            5   C1x C    30.1068  -14.5301
            6   S2x S    28.8960  -13.8311
            7   C1y C    26.2872  -14.5301
            8   C5x C    26.2872  -15.9281
            9   N1b N    25.0766  -13.8311
            10  C5a C    23.8657  -14.5301
            11  O5a O    23.8657  -15.9281
            12  O5x O    25.0766  -16.6270
            13  C1b C    22.6550  -13.8311
            14  C1b C    31.3362  -16.6382
            15  C6a C    28.8960  -18.0250
            16  O6a O    27.6686  -18.7339
            17  O6a O    30.0898  -18.7144 #-
            18  C8y C    21.4248  -14.5418
            19  N5y N    32.5518  -15.9365 #+
            20  C8x C    33.7634  -16.6360
            21  C8x C    34.9749  -15.9365
            22  C8x C    34.9749  -14.5376
            23  C8x C    33.7634  -13.8381
            24  C8x C    32.5518  -14.5376
            25  S2x S    20.3020  -13.7096
            26  C8x C    19.1618  -14.5211
            27  C8x C    19.5812  -15.8563
            28  C8x C    20.9806  -15.8700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   18  28 2
///
ENTRY       D01076                      Drug
NAME        Mupirocin (USP/INN);
            Bactroban (TN);
            Centany (TN)
FORMULA     C26H44O9
EXACT_MASS  500.2985
MOL_WEIGHT  500.6222
SOURCE      Pseudomonas fluorescens [TAX:294]
REMARK      Same as: C11758
            ATC code: D06AX09 R01AX06
            Chemical structure group: DG00402
            Product (DG00402): D01076<US> D02195<JP/US>
EFFICACY    Antibacterial, tRNA Ligase inhibitor
COMMENT     Natural product
TARGET      isoleucine tRNA ligase [KO:K01870]
DBLINKS     CAS: 12650-69-0
            PubChem: 7848139
            ChEBI: 7025
            LigandBox: D01076
            NIKKAJI: J15.623J
ATOM        35
            1   C1y C    18.3898  -16.3286
            2   C1y C    18.3898  -17.7334
            3   C1x C    19.6033  -18.4323
            4   O2x O    20.8169  -17.7334
            5   C1y C    20.8169  -16.3286
            6   C1y C    19.6033  -15.6225
            7   C1y C    15.9682  -17.7405
            8   C1b C    17.1826  -18.4466
            9   O1a O    17.1773  -15.6332
            10  O1a O    19.5899  -14.2175
            11  C1b C    22.0258  -15.6225
            12  C2c C    23.2400  -16.3145
            13  C2b C    24.4544  -15.6156
            14  C7a C    25.6687  -16.3074
            15  O7a O    26.8759  -15.6084
            16  C1b C    28.0901  -16.3003
            17  C1b C    29.3045  -15.6013
            18  C1b C    30.5188  -16.2933
            19  C1b C    31.7330  -15.5944
            20  C1b C    32.9474  -16.2862
            21  C1b C    34.1618  -15.5873
            22  C1b C    35.3760  -16.2791
            23  C1b C    36.5832  -15.5801
            24  C6a C    37.7976  -16.2721
            25  O6a O    39.0120  -15.5661
            26  C1a C    23.2431  -17.7193
            27  O6a O    25.6718  -17.7122
            28  O6a O    37.8037  -17.6770
            29  C1y C    14.7497  -18.4450
            30  C1c C    13.5328  -17.7376
            31  C1c C    12.3144  -18.4421
            32  C1a C    11.0975  -17.7347
            33  O2x O    15.9894  -19.0819
            34  O1a O    12.3127  -19.8471
            35  C1a C    13.5345  -16.3328
BOND        36
            1    31  32 1
            2     3   4 1
            3     7  33 1 #Up
            4    29  33 1 #Up
            5     4   5 1
            6    31  34 1 #Up
            7     5   6 1
            8    30  35 1 #Down
            9     7   8 1
            10    2   8 1 #Down
            11    1   9 1 #Up
            12    6  10 1 #Up
            13    5  11 1 #Down
            14   11  12 1
            15   12  13 2
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   12  26 1
            29   14  27 2
            30   24  28 2
            31    7  29 1
            32    1   2 1
            33   29  30 1
            34    1   6 1
            35   30  31 1
            36    2   3 1
///
ENTRY       D01077                      Drug
NAME        Methylatropine nitrate (USAN);
            Atropine methonitrate (JAN/INN);
            Ekomine (TN)
FORMULA     C18H26NO3. NO3
EXACT_MASS  366.1791
MOL_WEIGHT  366.4088
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BB02
            Chemical structure group: DG01242
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative, Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 52-88-0
            PubChem: 7848140
            ChEBI: 2918
            LigandBox: D01077
            NIKKAJI: J349.597C
ATOM        26
            1   N2b N    32.1276  -18.8381 #+
            2   O3a O    32.1276  -17.7275
            3   O3a O    30.8418  -19.6973 #-
            4   O3a O    33.4778  -19.5804 #-
            5   C1x C    18.2238  -19.1608
            6   C1x C    18.5519  -17.9891
            7   C1y C    19.3955  -18.8796
            8   C1y C    19.7236  -17.7079
            9   N2y N    18.4582  -16.3956 #+
            10  C1x C    21.2702  -18.8796
            11  C1x C    20.9890  -17.7079
            12  C1y C    22.3013  -19.4420
            13  O7a O    23.3793  -20.3325
            14  C7a C    24.5979  -20.3325
            15  C1c C    25.2072  -19.2545
            16  O6a O    25.2072  -21.4573
            17  C8y C    26.4258  -19.2545
            18  C1b C    24.5979  -18.2234
            19  O1a O    25.2072  -17.1455
            20  C8x C    27.1320  -20.4782
            21  C8x C    28.5320  -20.4785
            22  C8x C    29.2322  -19.2662
            23  C8x C    28.5261  -18.0425
            24  C8x C    27.1261  -18.0422
            25  C1a C    17.7091  -15.2114
            26  C1a C    17.2289  -17.0083
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 1
            6     6   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10   10  12 1
            11   12  13 1 #Down
            12   13  14 1
            13   14  15 1
            14   14  16 2
            15   15  17 1
            16   15  18 1
            17   18  19 1
            18    8   9 1
            19   11  12 1
            20   17  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   17  24 1
            26    9  25 1
            27    9  26 1
///
ENTRY       D01078                      Drug
NAME        Telithromycin (JAN/USAN/INN);
            Ketek (TN)
  ABBR      TEL
FORMULA     C43H65N5O10
EXACT_MASS  811.4731
MOL_WEIGHT  812.0037
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C12009
            ATC code: J01FA15
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
DBLINKS     CAS: 191114-48-4
            PubChem: 7848141
            ChEBI: 29688
            LigandBox: D01078
            NIKKAJI: J982.785D
ATOM        58
            1   C8y C     9.6207  -13.9475
            2   N5x N     9.9703  -15.3170
            3   C8x C    11.3140  -15.3182
            4   N4y N    11.7920  -14.0625
            5   C8x C    10.7482  -13.2113
            6   C8x C     6.1283  -11.9268
            7   N5x N     6.1283  -13.2742
            8   C8x C     7.3099  -13.9478
            9   C8y C     8.4637  -13.2742
            10  C8x C     8.4637  -11.9268
            11  C8x C     7.3099  -11.2599
            12  C1y C    23.2549  -17.0489
            13  C5x C    22.0756  -17.7310
            14  C1y C    23.2549  -15.6908
            15  C1y C    22.0756  -19.0890
            16  C1z C    22.0756  -15.0154
            17  C7x C    20.9164  -19.7711
            18  C1x C    22.0756  -13.6518
            19  O7x O    19.7315  -19.0890
            20  C1y C    20.9164  -12.9754
            21  C1y C    19.7315  -17.7310
            22  C5x C    19.7315  -13.6518
            23  C1y C    19.7315  -15.0154
            24  O5x O    20.9146  -17.0518
            25  C1a C    23.2549  -19.7675
            26  O6a O    20.9177  -21.1311
            27  C1z C    18.5546  -17.0496
            28  C1y C    18.5519  -15.6908
            29  N1y N    16.5168  -15.2793
            30  C7x C    15.7218  -16.3778
            31  O7x O    16.5213  -17.4661
            32  C1a C    18.1989  -18.3499
            33  C1a C    18.5427  -14.3422
            34  O5x O    18.5505  -12.9683
            35  C1a C    20.9177  -11.6182
            36  O2a O    22.7497  -13.5310
            37  C1a C    23.5926  -14.3978
            38  O2a O    24.9452  -15.5328
            39  C1y C    26.4577  -16.0816
            40  C1y C    27.6539  -15.4080
            41  O2x O    26.4354  -17.4462
            42  C1y C    28.8181  -16.0953
            43  O1a O    27.6674  -14.0542
            44  C1y C    27.6255  -18.1506
            45  C1x C    28.8164  -17.4701
            46  N1c N    29.9987  -15.4248
            47  C1a C    27.6201  -19.5076
            48  C1a C    31.1704  -16.1131
            49  C1a C    30.0046  -14.0687
            50  C1a C    24.4431  -17.7279
            51  C1b C    16.5079  -13.9228
            52  C1b C    15.3329  -13.2522
            53  C1b C    14.1667  -13.9382
            54  C1b C    12.9846  -13.2676
            55  O6a O    14.3767  -16.3806
            56  C1b C    18.7693  -18.6730
            57  C1a C    18.7624  -20.0134
            58  C1a C    22.7495  -12.1562
BOND        62
            1     9   1 1
            2    10  11 1
            3    11   6 2
            4     6   7 1
            5     7   8 2
            6     1   2 1
            7     2   3 2
            8     3   4 1
            9     4   5 1
            10    5   1 2
            11    8   9 1
            12    9  10 2
            13   22  34 2
            14   15  17 1
            15   20  35 1 #Down
            16   16  18 1
            17   16  36 1 #Up
            18   17  19 1
            19   16  37 1 #Down
            20   18  20 1
            21   19  21 1
            22   20  22 1
            23   21  27 1
            24   22  23 1
            25   23  28 1
            26   13  24 2
            27   15  25 1 #Up
            28   17  26 2
            29   39  38 1 #Up
            30   39  40 1
            31   39  41 1
            32   40  42 1
            33   40  43 1 #Down
            34   41  44 1
            35   42  45 1
            36   42  46 1 #Up
            37   44  47 1 #Up
            38   46  48 1
            39   46  49 1
            40   44  45 1
            41   14  38 1 #Down
            42   12  50 1 #Up
            43   29  51 1
            44   51  52 1
            45   52  53 1
            46   12  13 1
            47   53  54 1
            48   27  28 1
            49   28  29 1 #Down
            50   29  30 1
            51   30  31 1
            52   27  31 1
            53   12  14 1
            54   30  55 2
            55   27  32 1 #Down
            56   21  56 1 #Down
            57   13  15 1
            58   56  57 1
            59   23  33 1 #Up
            60   14  16 1
            61   36  58 1
            62    4  54 1
///
ENTRY       D01079                      Drug
NAME        Tigecycline (JAN/USP);
            Tygacil (TN)
  ABBR      TGC
FORMULA     C29H39N5O8
EXACT_MASS  585.2799
MOL_WEIGHT  585.6487
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C12012
            Therapeutic category: 6129
            ATC code: J01AA12
            Product: D01079<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Tetracycline, Glycylcycline
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 220620-09-7
            PubChem: 7848142
            ChEBI: 149836
            PDB-CCD: T1C
            LigandBox: D01079
ATOM        42
            1   C8x C    22.5581  -17.5708
            2   C8y C    22.5581  -18.9726
            3   C8y C    23.7759  -19.6700
            4   C8y C    23.7759  -16.8663
            5   C8y C    24.9868  -17.5708
            6   C8y C    24.9809  -18.9726
            7   C5x C    26.1929  -19.6751
            8   C1x C    26.2048  -16.8715
            9   C1y C    27.4167  -17.5811
            10  C2y C    27.4741  -18.9792
            11  C2y C    28.6096  -19.6857
            12  C1x C    28.6348  -16.8893
            13  C1y C    29.8333  -17.6029
            14  C1z C    29.8132  -19.0006
            15  C5x C    31.0148  -19.7134
            16  C2y C    32.2362  -19.0353
            17  C2y C    32.2563  -17.6378
            18  C1y C    31.0549  -16.9179
            19  N1b N    21.3433  -19.6707
            20  C5a C    20.1351  -18.9738
            21  C1b C    18.9204  -19.6718
            22  N1b N    17.7051  -18.9751
            23  C1d C    16.4905  -19.6732
            24  O5a O    20.1343  -17.5720
            25  O1a O    33.4812  -16.9507
            26  C5a C    33.4410  -19.7501
            27  O5a O    33.4908  -21.1519
            28  N1a N    34.6661  -19.0703
            29  N1c N    31.0750  -15.5161
            30  C1a C    32.2999  -14.8361
            31  C1a C    29.8773  -14.8013
            32  O5x O    26.1902  -21.0770
            33  O1a O    28.5991  -21.0876
            34  O5x O    30.9947  -21.1152
            35  O1a O    23.7791  -21.0719
            36  C1a C    15.2750  -18.9763
            37  C1a C    15.7740  -20.8817
            38  C1a C    17.1759  -20.8817
            39  O1a O    29.7999  -20.3956
            40  N1c N    23.8327  -15.4644
            41  C1a C    25.0409  -14.7554
            42  C1a C    22.6110  -14.7786
BOND        45
            1    19  20 1
            2     4   1 1
            3    20  21 1
            4    21  22 1
            5     1   2 2
            6    22  23 1
            7     9  10 1
            8    20  24 2
            9    10  11 2
            10   17  25 1
            11   11  14 1
            12   16  26 1
            13   13  12 1
            14   26  27 2
            15   12   9 1
            16   26  28 1
            17    2   3 1
            18   18  29 1 #Down
            19    3   6 2
            20   29  30 1
            21    5   6 1
            22   29  31 1
            23    6   7 1
            24    7  32 2
            25    7  10 1
            26   11  33 1
            27    9   8 1
            28   15  34 2
            29   13  14 1
            30    3  35 1
            31   14  15 1
            32   23  36 1
            33   15  16 1
            34   23  37 1
            35   16  17 2
            36   23  38 1
            37   17  18 1
            38   14  39 1 #Down
            39   18  13 1
            40    8   5 1
            41    4  40 1
            42    2  19 1
            43   40  41 1
            44    5   4 2
            45   40  42 1
///
ENTRY       D01080                      Drug
NAME        Daptomycin (JAN/USAN/INN);
            Cubicin (TN)
  ABBR      DAP
FORMULA     C72H101N17O26
EXACT_MASS  1619.7104
MOL_WEIGHT  1620.6706
SEQUENCE    0 FA  1 Trp  2 D-Asn  3 Asp  4 Thr  5 Gly  6 Orn  7 Asp  8 D-Ala
            9 Asp  10 Gly  11 D-Ser  12 threo-Glu  13 Kyn  (Cyclization: 4-13)
  TYPE      NRP
SOURCE      Streptomyces roseosporus [TAX:67294]
REMARK      Same as: C12013
            Therapeutic category: 6119
            ATC code: J01XX09
            Product: D01080<JP/US>
EFFICACY    Antibacterial, Cell membrane function inhibitor
  DISEASE   Infective endocarditis [DS:H00334]
INTERACTION  
DBLINKS     CAS: 103060-53-3
            PubChem: 7848143
            ChEBI: 600103
            LigandBox: D01080
            NIKKAJI: J359.001A
ATOM        115
            1   C1a C    11.1300  -23.9400
            2   C1b C    12.3200  -24.6400
            3   C1b C    13.5800  -23.9400
            4   C1b C    14.7700  -24.6400
            5   C1b C    15.9600  -23.9400
            6   C1b C    17.2200  -24.6400
            7   C1b C    18.4100  -23.9400
            8   C1b C    19.6000  -24.6400
            9   C1b C    20.8600  -23.9400
            10  C5a C    22.0500  -24.6400
            11  N1b N    23.3100  -24.0100
            12  O5a O    22.0500  -26.0400
            13  C1c C    24.5000  -24.7100
            14  C5a C    25.7600  -24.0100
            15  N1b N    26.9500  -24.7800
            16  O5a O    25.7600  -22.6100
            17  C1c C    28.1400  -24.0800
            18  C5a C    29.3300  -24.7800
            19  C1b C    28.1400  -22.6800
            20  C5a C    29.3300  -21.9800
            21  N1a N    30.5200  -22.6800
            22  O5a O    29.3300  -20.5800
            23  N1b N    30.5900  -24.1500
            24  C1c C    31.7800  -24.8500
            25  O5a O    29.3300  -26.1800
            26  C1b C    24.5000  -26.1100
            27  C8y C    25.6900  -26.8100
            28  C8y C    26.1100  -28.1400
            29  C8y C    27.5100  -28.1400
            30  N4x N    27.9300  -26.8100
            31  C8x C    26.8100  -26.0400
            32  C8x C    25.4100  -29.3300
            33  C8x C    26.1800  -30.5900
            34  C8x C    27.5100  -30.5900
            35  C8x C    28.2100  -29.3300
            36  C5a C    33.0400  -24.1500
            37  C1b C    31.7800  -26.2500
            38  C6a C    32.9700  -26.9500
            39  O6a O    34.2300  -26.3200
            40  O6a O    32.9700  -28.3500
            41  N1b N    34.2300  -24.9200
            42  O5a O    33.0400  -22.7500
            43  C1c C    35.4200  -24.2200
            44  C1c C    36.9600  -24.9200
            45  C5a C    35.4200  -22.8200
            46  O5a O    36.6100  -22.1200
            47  N1b N    34.2300  -22.1200
            48  C1b C    34.2300  -20.7200
            49  C5a C    33.0400  -20.0200
            50  O5a O    31.8500  -20.7200
            51  N1b N    33.0400  -18.6200
            52  C1c C    31.8500  -17.9200
            53  C1b C    30.6600  -18.6200
            54  C5a C    31.8500  -16.5200
            55  C1b C    29.4700  -17.9200
            56  C1b C    28.2800  -18.6200
            57  N1a N    27.0900  -17.9200
            58  O5a O    30.6600  -15.8200
            59  N1b N    33.0400  -15.8200
            60  C1c C    33.7400  -14.6300
            61  C5a C    35.1400  -14.6300
            62  N1b N    35.8400  -15.8200
            63  C1b C    33.0400  -13.3700
            64  C6a C    31.6400  -13.3700
            65  O6a O    30.9400  -12.1800
            66  O6a O    30.9400  -14.5600
            67  O5a O    35.8400  -13.4400
            68  C1c C    37.0300  -16.5200
            69  C5a C    38.2200  -15.8200
            70  C1a C    37.0300  -17.9200
            71  N1b N    39.4100  -16.5200
            72  O5a O    38.2200  -14.4200
            73  C1c C    40.6000  -15.8200
            74  C5a C    41.7900  -16.5200
            75  C1b C    40.6000  -14.4200
            76  C6a C    41.7900  -13.7200
            77  O6a O    43.0500  -14.4200
            78  O6a O    41.7900  -12.3200
            79  N1b N    42.9800  -15.8200
            80  O5a O    41.7900  -17.9200
            81  C1b C    44.2400  -16.5200
            82  C5a C    44.2400  -17.9200
            83  N1b N    42.9800  -18.6200
            84  O5a O    45.4300  -18.6200
            85  C1c C    42.9800  -20.0200
            86  C5a C    41.7900  -20.7200
            87  C1b C    44.2400  -20.6500
            88  O1a O    45.4300  -19.9500
            89  O5a O    40.6000  -20.0200
            90  N1b N    41.7900  -22.1200
            91  C1c C    40.6000  -22.8200
            92  C1c C    39.4100  -22.1200
            93  C5a C    40.6000  -24.2200
            94  N1b N    39.4100  -24.9200
            95  O5a O    41.7900  -24.9200
            96  C1c C    39.4100  -26.3200
            97  C7a C    38.1500  -27.0200
            98  C1b C    40.6000  -27.0200
            99  O7a O    36.9600  -26.3200
            100 O6a O    38.1500  -28.4200
            101 C1a C    38.1500  -24.1500
            102 C1b C    39.4100  -20.7200
            103 C1a C    38.2200  -22.8200
            104 C6a C    38.2200  -20.0200
            105 O6a O    37.0300  -20.7200
            106 O6a O    38.2200  -18.6200
            107 C5a C    40.6000  -28.4200
            108 O5a O    39.4100  -29.1200
            109 C8y C    41.7900  -29.1200
            110 C8x C    41.7900  -30.5200
            111 C8x C    43.0500  -31.2200
            112 C8x C    44.2400  -30.5200
            113 C8x C    44.2400  -29.1200
            114 C8y C    43.0500  -28.4200
            115 N1a N    43.0500  -27.0200
BOND        118
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   18  23 1
            23   23  24 1
            24   18  25 2
            25   13  26 1 #Down
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   27  31 2
            32   28  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   29  35 2
            37   24  36 1
            38   24  37 1 #Down
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   36  41 1
            43   36  42 2
            44   43  41 1 #Down
            45   43  44 1
            46   43  45 1
            47   45  46 2
            48   45  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 2
            52   49  51 1
            53   51  52 1
            54   52  53 1 #Up
            55   52  54 1
            56   53  55 1
            57   55  56 1
            58   56  57 1
            59   54  58 2
            60   54  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   60  63 1 #Up
            65   63  64 1
            66   64  65 1
            67   64  66 2
            68   61  67 2
            69   62  68 1
            70   68  69 1
            71   68  70 1 #Up
            72   69  71 1
            73   69  72 2
            74   71  73 1
            75   73  74 1
            76   73  75 1 #Up
            77   75  76 1
            78   76  77 1
            79   76  78 2
            80   74  79 1
            81   74  80 2
            82   79  81 1
            83   81  82 1
            84   82  83 1
            85   82  84 2
            86   83  85 1
            87   85  86 1
            88   85  87 1 #Down
            89   87  88 1
            90   86  89 2
            91   86  90 1
            92   90  91 1
            93   91  92 1
            94   91  93 1
            95   93  94 1
            96   93  95 2
            97   94  96 1
            98   96  97 1
            99   96  98 1 #Up
            100  97  99 1
            101  97 100 2
            102  99  44 1
            103  44 101 1 #Up
            104  92 102 1
            105  92 103 1 #Down
            106 102 104 1
            107 104 105 1
            108 104 106 2
            109  98 107 1
            110 107 108 2
            111 107 109 1
            112 109 110 2
            113 110 111 1
            114 111 112 2
            115 112 113 1
            116 113 114 2
            117 109 114 1
            118 114 115 1
///
ENTRY       D01081                      Drug
NAME        Zinc sulfate hydrate (JP18);
            Zinc sulfate heptahydrate;
            Ophthazinc T (TN)
FORMULA     SO4. 7H2O. Zn
EXACT_MASS  285.9548
MOL_WEIGHT  287.5786
REMARK      Therapeutic category: 1319
            ATC code: A12CB01 B05XA18
            Chemical structure group: DG00138
            Product (DG00138): D01081<JP/US>
            Product (mixture): D04875<JP> D04880<JP> D04956<JP> D04957<JP>
EFFICACY    Astringent (ophthalmic)
INTERACTION  
DBLINKS     CAS: 7446-20-0
            PubChem: 7848144
            ChEBI: 32312
            LigandBox: D01081
            NIKKAJI: J203.703C
ATOM        13
            1   S4a S    20.5609  -17.8903
            2   O1d O    20.5538  -16.4903
            3   O1d O    20.5538  -19.2903
            4   O1d O    21.9609  -17.8903 #-
            5   O1d O    19.1609  -17.8903 #-
            6   Z   Zn   16.4656  -17.9532 #2+
            7   O0  O    25.6900  -17.7100
            8   O0  O    25.6900  -17.7100
            9   O0  O    25.6900  -17.7100
            10  O0  O    25.6900  -17.7100
            11  O0  O    25.6900  -17.7100
            12  O0  O    25.6900  -17.7100
            13  O0  O    25.6900  -17.7100
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    23.5900  -18.6200   23.5900  -16.8000
            1    26.2500  -16.8000   26.2500  -18.6200
            1  7
  ORIGINAL  1    7
  REPEAT    1    8   9  10  11  12  13
///
ENTRY       D01082                      Drug
NAME        Calcium pantothenate (JP18/USP/INN);
            Calpan (TN)
FORMULA     (C9H16NO5)2. Ca
EXACT_MASS  476.1683
MOL_WEIGHT  476.5321
REMARK      Same as: C12276
            ATC code: A11HA31 D03AX04
            Chemical structure group: DG00133
            Product (mixture): D04909<JP> D04915<JP> D08830<JP>
EFFICACY    Supplement (pantothenic acid)
INTERACTION  
DBLINKS     CAS: 137-08-6
            PubChem: 7848145
            ChEBI: 31345
            LigandBox: D01082
            NIKKAJI: J3.266B
ATOM        31
            1   C1c C    23.1273  -12.6153
            2   C1d C    21.9102  -13.3140
            3   C5a C    24.3385  -13.3140
            4   O1a O    23.1273  -11.2177
            5   C1b C    20.6991  -12.6153
            6   C1a C    20.6991  -14.0186
            7   C1a C    23.1273  -14.0186
            8   N1b N    25.5438  -12.6153
            9   O5a O    24.3385  -14.7116
            10  O1a O    19.4820  -13.3140
            11  C1b C    26.7609  -13.3140
            12  C1b C    27.9722  -12.6153
            13  C6a C    29.1833  -13.3140
            14  O6a O    30.4003  -12.6153 #-
            15  O6a O    29.1833  -14.7116
            16  Z   Ca   33.2013  -12.9750 #2+
            17  C1c C    23.1273  -12.6153
            18  C1d C    21.9102  -13.3140
            19  C1b C    20.6991  -12.6153
            20  O1a O    19.4820  -13.3140
            21  C1a C    20.6991  -14.0186
            22  C1a C    23.1273  -14.0186
            23  C5a C    24.3385  -13.3140
            24  N1b N    25.5438  -12.6153
            25  C1b C    26.7609  -13.3140
            26  C1b C    27.9722  -12.6153
            27  C6a C    29.1833  -13.3140
            28  O6a O    30.4003  -12.6153 #-
            29  O6a O    29.1833  -14.7116
            30  O5a O    24.3385  -14.7116
            31  O1a O    23.1273  -11.2177
BOND        28
            1    13  14 1
            2    13  15 2
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Up
            6     2   5 1
            7     2   6 1
            8     2   7 1
            9     3   8 1
            10    3   9 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   27  28 1
            16   27  29 2
            17   17  18 1
            18   17  23 1
            19   17  31 1 #Up
            20   18  19 1
            21   18  21 1
            22   18  22 1
            23   23  24 1
            24   23  30 2
            25   19  20 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
BRACKET     1    18.2700  -15.7500   18.2700  -10.5700
            1    31.2200  -10.5700   31.2200  -15.7500
            1  2
  ORIGINAL  1    1   2   5  10   6   7   3   8  11  12  13  14  15   9   4
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D01083                      Drug
NAME        Calcium hydroxide (JP18/USP);
            Calkyl (TN)
FORMULA     CaH2O2
EXACT_MASS  73.9681
MOL_WEIGHT  74.0927
REMARK      Same as: C12277
            Therapeutic category: 2649
            Product: D01083<JP>
            Product (mixture): D04856<JP>
EFFICACY    Astringent
DBLINKS     CAS: 1305-62-0
            PubChem: 7848146
            ChEBI: 31341
            NIKKAJI: J43.728J
ATOM        3
            1   Z   Ca   18.6306  -14.5070
            2   O1a O    17.2306  -14.5070
            3   O1a O    20.5206  -14.5070
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D01084                      Drug
NAME        Talc (JP18/USP);
            Sclerosol (TN)
REMARK      Same as: C19292
            Therapeutic category: 4299 7113
            Product: D01084<JP/US>
EFFICACY    Dusting powder, Pharmaceutic aid (tablet and capsule lubricant)
COMMENT     powdered, selected, natural, hydrated magnesium silicate. See Magnesium silicate [DR:D04839]
DBLINKS     CAS: 14807-96-6
            PubChem: 7848147
            ChEBI: 32178
            NIKKAJI: J99.002G
///
ENTRY       D01085                      Drug
NAME        Saccharin (JP18/NF);
            Sweeta (TN)
FORMULA     C7H5NO3S
EXACT_MASS  182.999
MOL_WEIGHT  183.1845
REMARK      Same as: C12283
            Chemical structure group: DG01356
            Product (DG01356): D02192<JP>
EFFICACY    Pharmaceutic aid (sweetener)
COMMENT     Sweetener
DBLINKS     CAS: 81-07-2
            PubChem: 7848148
            ChEBI: 32111
            PDB-CCD: LSA
            LigandBox: D01085
            NIKKAJI: J3.855E
ATOM        12
            1   C8y C    25.6986  -16.8988
            2   C8y C    25.6924  -18.2957
            3   S2x S    27.0193  -18.7311
            4   N1x N    27.8410  -17.6033
            5   C5x C    27.0293  -16.4683
            6   C8x C    23.2725  -18.3002
            7   C8x C    24.4857  -18.9985
            8   C8x C    24.4891  -16.1970
            9   C8x C    23.2742  -16.8995
            10  O5x O    27.3846  -15.1051
            11  O3c O    26.1249  -19.8165
            12  O3c O    28.3467  -19.1863
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     6   7 2
            5     7   2 1
            6     1   8 1
            7     8   9 2
            8     9   6 1
            9     4   5 1
            10    5  10 2
            11    5   1 1
            12    3  11 2
            13    3  12 2
///
ENTRY       D01086                      Drug
NAME        Ethyl vanillin (NF)
FORMULA     C9H10O3
EXACT_MASS  166.063
MOL_WEIGHT  166.1739
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     CAS: 121-32-4
            PubChem: 7848149
            ChEBI: 48408
            LigandBox: D01086
            NIKKAJI: J2.006K
ATOM        12
            1   C8x C    18.7854  -16.6459
            2   C8x C    18.7699  -18.0469
            3   C8y C    19.9764  -18.7574
            4   C8y C    21.1984  -18.0739
            5   C8x C    21.2139  -16.6728
            6   C8y C    20.0074  -15.9553
            7   C4a C    20.0230  -14.5543
            8   O2a O    22.3974  -18.7889
            9   O1a O    19.9608  -20.1584
            10  O4a O    21.2450  -13.8708
            11  C1b C    23.6134  -18.1082
            12  C1a C    24.8173  -18.8193
BOND        12
            1     6   1 2
            2     6   7 1
            3     1   2 1
            4     4   8 1
            5     2   3 2
            6     3   9 1
            7     3   4 1
            8     7  10 2
            9     4   5 2
            10    8  11 1
            11    5   6 1
            12   11  12 1
///
ENTRY       D01087                      Drug
NAME        Methyl salicylate (JP18/NF);
            Methyl salicylate (TN)
FORMULA     C8H8O3
EXACT_MASS  152.0473
MOL_WEIGHT  152.1473
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C12305
            Therapeutic category: 2641
            Product: D01087<JP>
            Product (mixture): D08716<JP> D08718<JP> D08723<JP>
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 119-36-8
            PubChem: 7848150
            ChEBI: 31832
            LigandBox: D01087
            NIKKAJI: J2.915G
ATOM        11
            1   C8x C    23.8644  -20.8025
            2   C8x C    25.0757  -21.5020
            3   C8x C    26.2815  -20.8055
            4   C8y C    26.2831  -19.4098
            5   C8y C    25.0791  -18.7104
            6   C8x C    23.8662  -19.4069
            7   C7a C    25.0809  -17.3119
            8   O7a O    26.2891  -16.6067
            9   O6a O    23.8670  -16.6038
            10  O1a O    27.5086  -18.7053
            11  C1a C    27.5135  -17.3061
BOND        11
            1     5   6 2
            2     6   1 1
            3     5   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     4   5 1
            10    4  10 1
            11    8  11 1
///
ENTRY       D01088                      Drug
NAME        Pemirolast potassium (JP18/USAN);
            Alamast (TN);
            Alegysal (TN);
            Pemilaston (TN)
FORMULA     C10H7N6O. K
EXACT_MASS  266.0318
MOL_WEIGHT  266.3005
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      Therapeutic category: 1319 4490
            Chemical structure group: DG02929
            Product (DG02929): D01088<JP>
EFFICACY    Antiallergic, Mediator release inhibitor
COMMENT     Inhibition of phospholipase C, phospholipase A2, phosphodiesterase
DBLINKS     CAS: 100299-08-9
            PubChem: 7848151
            ChEBI: 31971
            LigandBox: D01088
            NIKKAJI: J153.945K
ATOM        18
            1   N5x N    35.8197  -19.8785
            2   N5x N    36.2555  -18.5480
            3   N4x N    35.1198  -17.7219 #-
            4   C8y C    33.9842  -18.5480
            5   N5x N    34.4198  -19.8785
            6   C8y C    32.7748  -17.8427
            7   C8x C    27.9327  -16.4325
            8   C8x C    27.9327  -17.8324
            9   C8x C    29.1480  -18.5323
            10  C8y C    29.1480  -15.7325
            11  C8y C    30.3561  -16.4325
            12  N4y N    30.3502  -17.8324
            13  C8y C    31.5595  -18.5376
            14  C8x C    32.7808  -16.4428
            15  N5x N    31.5714  -15.7378
            16  O5x O    31.5536  -19.9375
            17  C1a C    29.1497  -14.3326
            18  Z   K    35.0700  -16.0300 #+
BOND        19
            1     9  12 1
            2    11  10 1
            3    10   7 2
            4     5   1 1
            5     1   2 2
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 1
            10   13   6 1
            11    6  14 2
            12   14  15 1
            13   15  11 2
            14    6   4 1
            15    4   5 2
            16    7   8 1
            17   13  16 2
            18    8   9 2
            19   10  17 1
///
ENTRY       D01089                      Drug
NAME        Boric acid (JP18/NF);
            Boric acid (TN)
FORMULA     H3BO3
EXACT_MASS  62.0175
MOL_WEIGHT  61.833
REMARK      Same as: C12486
            Therapeutic category: 1314 1319
            ATC code: S02AA03
            Product: D01089<JP>
            Product (mixture): D04113<JP> D07703<JP>
EFFICACY    Antiseptic (ophthalmic)
DBLINKS     CAS: 10043-35-3
            PubChem: 7848152
            ChEBI: 33118
            PDB-CCD: BO3
            NIKKAJI: J43.588K
ATOM        4
            1   Z   B    32.1902  -24.4462
            2   O1a O    32.1831  -23.0462
            3   O1a O    30.9813  -25.1523
            4   O1a O    33.4061  -25.1401
BOND        3
            1     1   3 1
            2     1   2 1
            3     1   4 1
///
ENTRY       D01090                      Drug
NAME        Pamicogrel (JAN/INN)
FORMULA     C25H24N2O4S
EXACT_MASS  448.1457
MOL_WEIGHT  448.5341
EFFICACY    Platelet aggregation inhibitor, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
DBLINKS     CAS: 101001-34-7
            PubChem: 7848153
            ChEBI: 31957
            LigandBox: D01090
ATOM        32
            1   C8x C    13.0200   -7.9100
            2   C8y C    13.0200   -9.3100
            3   C8x C    14.2100  -10.0100
            4   C8x C    15.4000   -9.3100
            5   C8y C    15.4000   -7.9100
            6   C8x C    14.2100   -7.2100
            7   C8y C    13.0200   -3.5000
            8   C8x C    13.0200   -4.9000
            9   C8x C    14.2100   -5.6000
            10  C8y C    15.4000   -4.9000
            11  C8x C    15.4000   -3.5000
            12  C8x C    14.2100   -2.8000
            13  C8y C    18.6900   -6.4400
            14  C8y C    20.0900   -6.4400
            15  N4y N    20.9300   -7.5600
            16  C8x C    22.2600   -7.1400
            17  C8x C    22.2600   -5.7400
            18  C8x C    20.9300   -5.3200
            19  S2x S    17.9200   -5.2500
            20  C8y C    16.5200   -5.7400
            21  C8y C    16.5200   -7.1400
            22  N5x N    17.9200   -7.5600
            23  O2a O    11.7600   -2.8000
            24  C1a C    10.5700   -3.5000
            25  O2a O    11.7600  -10.0100
            26  C1a C    10.5700   -9.3100
            27  C1b C    20.9300   -8.9600
            28  C7a C    22.1200   -9.6600
            29  O6a O    22.1200  -11.0600
            30  O7a O    23.3100   -8.9600
            31  C1b C    24.5700   -9.7300
            32  C1a C    25.7600   -9.0300
BOND        35
            1    14  15 1
            2    15  16 1
            3    16  17 2
            4    17  18 1
            5    18  14 2
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   13  19 1
            11   19  20 1
            12   20  21 2
            13   21  22 1
            14   22  13 2
            15   20  10 1
            16   21   5 1
            17   10  11 1
            18    7  23 1
            19   11  12 2
            20   23  24 1
            21   12   7 1
            22    2  25 1
            23    6   1 1
            24   25  26 1
            25   15  27 1
            26   13  14 1
            27   27  28 1
            28    1   2 2
            29   28  29 2
            30    2   3 1
            31   28  30 1
            32    3   4 2
            33   30  31 1
            34    4   5 1
            35   31  32 1
///
ENTRY       D01091                      Drug
NAME        Sodium thiosulfate (USP);
            Sodium thiosulfate hydrate (JP18);
            Detoxol (TN);
            Sulfactol (TN)
FORMULA     S2O3. 5H2O. 2Na
EXACT_MASS  247.9612
MOL_WEIGHT  248.1841
REMARK      Therapeutic category: 3925
            ATC code: V03AB06
            Product: D01091<JP/US>
            Product (mixture): D04744<JP>
EFFICACY    Antidote (cyanide)
COMMENT     Treatment of acute cyanide poisoning
INTERACTION  
DBLINKS     CAS: 10102-17-7
            PubChem: 7848154
            ChEBI: 32150
            LigandBox: D01091
            NIKKAJI: J138.801K
ATOM        12
            1   S4a S    23.2303  -18.4903
            2   O1d O    21.8271  -18.4903 #-
            3   S0  S    23.2303  -17.0934
            4   O1d O    24.6271  -18.4903 #-
            5   O1d O    23.2303  -19.8934
            6   Z   Na   19.5455  -18.5033 #+
            7   Z   Na   26.6155  -18.4412 #+
            8   O0  O    30.7300  -18.3400
            9   O0  O    30.7300  -18.3400
            10  O0  O    30.7300  -18.3400
            11  O0  O    30.7300  -18.3400
            12  O0  O    30.7300  -18.3400
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 2
BRACKET     1    28.7000  -19.2500   28.7000  -17.4300
            1    31.5000  -17.4300   31.5000  -19.2500
            1  5
  ORIGINAL  1    8
  REPEAT    1    9  10  11  12
///
ENTRY       D01092                      Drug
NAME        Lanoconazole (JP18/INN);
            Latoconazole;
            Astat (TN)
FORMULA     C14H10ClN3S2
EXACT_MASS  319.0005
MOL_WEIGHT  319.8323
CLASS       Antifungal
             DG01883  Imidazole antifungal
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Therapeutic category: 2655
            Product: D01092<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 101530-10-3
            PubChem: 7848155
            ChEBI: 31761
            LigandBox: D01092
            NIKKAJI: J421.471D
ATOM        20
            1   C8x C     7.9800  -18.0600
            2   C8x C     7.9800  -19.4600
            3   C8x C     9.1924  -20.1600
            4   C8y C    10.4049  -19.4600
            5   C8y C    10.4049  -18.0600
            6   C8x C     9.1924  -17.3600
            7   X   Cl   11.6173  -20.1600
            8   C1y C    11.6173  -17.3600
            9   C1x C    11.6173  -15.9600
            10  S2x S    12.9488  -17.7926
            11  C2y C    13.7717  -16.6600
            12  S2x S    12.9488  -15.5274
            13  C2c C    15.1900  -16.6600
            14  C3b C    15.8900  -17.8724
            15  N4y N    15.8900  -15.4476
            16  C8x C    17.2900  -15.4476
            17  N5x N    17.7226  -14.1161
            18  C8x C    16.5900  -13.2932
            19  C8x C    15.4574  -14.1161
            20  N3a N    16.5900  -19.0849
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13    9  12 1
            14   11  13 2
            15   13  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   14  20 3
///
ENTRY       D01093                      Drug
NAME        Butenafine hydrochloride (JP18/USAN);
            Mentax (TN);
            Volley (TN)
FORMULA     C23H27N. HCl
EXACT_MASS  353.191
MOL_WEIGHT  353.9281
REMARK      Same as: C12490
            Therapeutic category: 2659
            ATC code: D01AE23
            Chemical structure group: DG00378
            Product (DG00378): D01093<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Tinea (pityriasis) versicolor [DS:H01334]
COMMENT     Benzylamine derivative
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 101827-46-7
            PubChem: 7848156
            ChEBI: 31325
            LigandBox: D01093
            NIKKAJI: J277.857B
ATOM        25
            1   C8x C    18.4139  -17.1211
            2   C8x C    18.4139  -18.5242
            3   C8x C    19.6290  -19.2258
            4   C8y C    20.8442  -18.5242
            5   C8y C    20.8442  -17.1211
            6   C8x C    19.6290  -16.4196
            7   C8x C    22.0593  -19.2258
            8   C8x C    23.2745  -18.5242
            9   C8x C    23.2745  -17.1211
            10  C8y C    22.0593  -16.4196
            11  C1b C    22.0593  -15.0164
            12  N1c N    23.2766  -14.3137
            13  C1b C    24.4758  -15.0062
            14  C1a C    23.2766  -12.9119
            15  C8y C    25.6653  -14.3195
            16  C8x C    26.8594  -15.0092
            17  C8x C    28.0746  -14.3077
            18  C8y C    28.0748  -12.9046
            19  C8x C    26.8807  -12.2150
            20  C8x C    25.6655  -12.9163
            21  C1d C    29.3024  -12.1959
            22  C1a C    30.5176  -11.4944
            23  C1a C    30.0065  -13.4155
            24  C1a C    28.6035  -10.9854
            25  X   Cl   30.3101  -17.1500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
///
ENTRY       D01094                      Drug
NAME        Pyrrolnitrin (JP18/USAN/INN)
FORMULA     C10H6Cl2N2O2
EXACT_MASS  255.9806
MOL_WEIGHT  257.0728
SOURCE      Pseudomonas pyrrocinia [TAX:60550], Pseudomonas aeruginosa [TAX:287]
REMARK      Same as: C12491
            ATC code: D01AA07
EFFICACY    Antifungal
COMMENT     natural product
DBLINKS     CAS: 1018-71-9
            PubChem: 7848157
            ChEBI: 32079
            LigandBox: D01094
            NIKKAJI: J7.221D
ATOM        16
            1   C8y C    26.5938  -18.9056
            2   C8x C    26.2274  -20.2543
            3   N4x N    27.3970  -21.0195
            4   C8x C    28.4859  -20.1436
            5   C8y C    27.9897  -18.9073
            6   C8x C    23.1743  -16.5077
            7   C8y C    23.1743  -17.9124
            8   C8y C    24.3938  -18.6148
            9   C8y C    25.6061  -17.9124
            10  C8x C    25.6061  -16.5077
            11  C8x C    24.3938  -15.8053
            12  X   Cl   28.7588  -17.6618
            13  N2b N    24.3255  -20.0195 #+
            14  X   Cl   21.9581  -18.6155
            15  O3a O    23.1098  -20.7234 #-
            16  O3a O    25.4011  -20.8622
BOND        17
            1     5   1 1
            2     6   7 2
            3     7   8 1
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11   6 1
            8     9   1 1
            9     5  12 1
            10    1   2 2
            11    8  13 1
            12    2   3 1
            13    7  14 1
            14    3   4 1
            15   13  15 1
            16   13  16 2
            17    4   5 2
///
ENTRY       D01095                      Drug
NAME        Tribenoside (JAN/USAN/INN);
            Hemocuron (TN)
FORMULA     C29H34O6
EXACT_MASS  478.2355
MOL_WEIGHT  478.5767
REMARK      Therapeutic category: 2559
            ATC code: C05AX05 C05CX01
            Product: D01095<JP>
            Product (mixture): D04688<JP>
EFFICACY    Hemorrhoid agent (sclerosing)
INTERACTION  
DBLINKS     CAS: 10310-32-4
            PubChem: 7848158
            ChEBI: 32256
            LigandBox: D01095
            NIKKAJI: J3.431B
ATOM        35
            1   C1b C    30.4461  -17.1767
            2   C1a C    31.6620  -16.4828
            3   O2a O    29.2372  -16.4706
            4   C8y C    20.6611  -17.1523
            5   C8x C    19.4544  -16.4467
            6   C8x C    18.1685  -17.1406
            7   C8x C    18.2314  -18.5405
            8   C8x C    19.4403  -19.2466
            9   C8x C    20.6563  -18.5528
            10  C1c C    24.3019  -16.4706
            11  O2a O    23.0858  -17.1645
            12  C1y C    27.4694  -18.2320
            13  C1y C    27.9052  -16.9015
            14  O2x O    26.7694  -16.0754
            15  C1y C    25.6338  -16.9015
            16  C1y C    26.0694  -18.2320
            17  O2a O    25.2477  -19.3656
            18  O1a O    28.2910  -19.3656
            19  C1b C    24.2878  -15.0644
            20  O2a O    23.0684  -14.3766
            21  C1b C    21.8630  -15.0886
            22  C8y C    20.6436  -14.4009
            23  C8x C    20.6345  -13.0021
            24  C8x C    19.4150  -12.3143
            25  C8x C    18.2097  -13.0263
            26  C8x C    18.2238  -14.4263
            27  C8x C    19.4432  -15.1141
            28  C1b C    25.2352  -20.7632
            29  C8y C    24.0164  -21.4523
            30  C8x C    22.8160  -20.7388
            31  C8x C    21.5273  -21.4277
            32  C8x C    21.5846  -22.8277
            33  C8x C    22.7906  -23.5387
            34  C8x C    24.0093  -22.8496
            35  C1b C    21.8769  -16.4584
BOND        38
            1    12  18 1 #Down
            2     1   2 1
            3    10  19 1
            4    19  20 1
            5    10  11 1
            6    20  21 1
            7     1   3 1
            8    21  22 1
            9     4   5 2
            10    5   6 1
            11    6   7 2
            12    7   8 1
            13   12  13 1
            14   22  23 2
            15   23  24 1
            16   24  25 2
            17   25  26 1
            18   26  27 2
            19   27  22 1
            20   13  14 1
            21   17  28 1
            22   14  15 1
            23   28  29 1
            24   15  16 1
            25   16  12 1
            26    8   9 2
            27   16  17 1 #Up
            28   15  10 1 #Up
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   34  29 1
            35    9   4 1
            36   11  35 1
            37   35   4 1
            38   13   3 1 #Either
///
ENTRY       D01096                      Drug
NAME        Hydroxyzine pamoate (JP18/USP);
            Atarax-P (TN);
            Vistaril pamoate (TN)
FORMULA     C23H16O6. C21H27ClN2O2
EXACT_MASS  762.2708
MOL_WEIGHT  763.2738
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1179
            ATC code: N05BB01
            Chemical structure group: DG00912
            Product (DG00912): D00672<JP/US> D01096<JP/US>
EFFICACY    Antianxiety, Minor tranquilizer, H1 receptor antagonist
  DISEASE   Atopic dermatitis [DS:H01358]
            Contact dermatitis [DS:H01357]
COMMENT     In vitro studies suggested a role for CYP3A4 and CYP3A5 in the metabolism of Hydroxyzine.
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 10246-75-0
            PubChem: 7848159
            ChEBI: 31680
            LigandBox: D01096
            NIKKAJI: J244.763K J434.594K
ATOM        55
            1   C8x C    33.9216  -16.0049
            2   C8x C    33.9216  -17.3788
            3   C8x C    35.1113  -18.0656
            4   C8x C    36.3012  -17.3788
            5   C8y C    36.3012  -16.0049
            6   C8y C    35.1113  -15.3180
            7   C8y C    37.4909  -15.3180
            8   C8y C    37.4909  -13.9441
            9   C8y C    36.3012  -13.2573
            10  C8x C    35.1113  -13.9441
            11  C1b C    39.3696  -16.1435
            12  C8y C    40.9559  -15.3280
            13  C8y C    42.1205  -16.0004
            14  C8y C    43.3103  -15.3134
            15  C8x C    43.3103  -13.9396
            16  C8y C    42.1456  -13.2672
            17  C8y C    40.9558  -13.9542
            18  C8x C    42.1205  -17.3742
            19  C8x C    43.3103  -18.0610
            20  C8x C    44.5000  -17.3741
            21  C8x C    44.5000  -16.0003
            22  C6a C    36.3012  -11.8836
            23  O6a O    37.5094  -11.1859
            24  O6a O    35.1299  -11.2073
            25  C6a C    42.1454  -11.8835
            26  O6a O    40.9699  -11.2050
            27  O6a O    43.3494  -11.1881
            28  O1a O    38.6826  -13.2561
            29  O1a O    39.7409  -13.2527
            30  C8x C    22.7711  -15.9341
            31  C8y C    22.7711  -17.3375
            32  C8x C    23.9865  -18.0392
            33  C8x C    25.2019  -17.3375
            34  C8y C    25.2019  -15.9341
            35  C8x C    23.9865  -15.2324
            36  C8x C    27.6326  -17.3375
            37  C8y C    27.6326  -15.9341
            38  C1c C    26.4173  -15.2324
            39  N1y N    26.4173  -13.8290
            40  C1x C    27.6347  -13.1261
            41  C1x C    27.6347  -11.7227
            42  N1y N    26.4193  -11.0210
            43  C1x C    25.2019  -11.7239
            44  C1x C    25.2019  -13.1273
            45  C8x C    28.8481  -18.0392
            46  C8x C    30.0634  -17.3375
            47  C8x C    30.0634  -15.9341
            48  C8x C    28.8481  -15.2324
            49  X   Cl   21.5558  -18.0392
            50  C1b C    26.4193   -9.6188
            51  C1b C    27.6352   -8.9168
            52  O2a O    28.8338   -9.6089
            53  C1b C    30.0239   -8.9220
            54  C1b C    31.2181   -9.6117
            55  O1a O    32.4105   -8.9233
BOND        60
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   14  21 1
            25    9  22 1
            26   22  23 2
            27   22  24 1
            28   16  25 1
            29   25  26 2
            30   25  27 1
            31    8  28 1
            32   17  29 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   36  37 1
            40   37  38 1
            41   34  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   39  44 1
            49   36  45 2
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   37  48 2
            54   31  49 1
            55   42  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
///
ENTRY       D01097                      Drug
NAME        Lazabemide hydrochloride (JAN/USAN);
            Tempium (TN)
FORMULA     C8H10ClN3O. HCl
EXACT_MASS  235.0279
MOL_WEIGHT  236.0984
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
REMARK      Chemical structure group: DG01259
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Monoamine oxidase B (MAO-B) inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      MAOB [HSA:4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 103878-83-7
            PubChem: 7848160
            ChEBI: 31766
            LigandBox: D01097
            NIKKAJI: J327.519A
ATOM        14
            1   C8x C    20.4784  -19.0125
            2   C8y C    20.4784  -20.4136
            3   C8x C    21.6947  -21.1142
            4   C8x C    22.9039  -20.4136
            5   C8y C    22.9039  -19.0125
            6   N5x N    21.6947  -18.3120
            7   C5a C    24.1179  -18.3128
            8   N1b N    25.3308  -19.0142
            9   O5a O    24.1189  -16.9117
            10  C1b C    26.5358  -18.3120
            11  C1b C    27.7458  -19.0125
            12  N1a N    28.9559  -18.3120
            13  X   Cl   19.2654  -21.1147
            14  X   Cl   32.6900  -18.3400
BOND        13
            1     5   7 1
            2     7   8 1
            3     1   2 2
            4     7   9 2
            5     2   3 1
            6     8  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10   11  12 1
            11    5   6 2
            12    2  13 1
            13    6   1 1
///
ENTRY       D01098                      Drug
NAME        Maxacalcitol (JAN/USAN/INN);
            Oxarol (TN);
            Prezios (TN)
FORMULA     C26H42O4
EXACT_MASS  418.3083
MOL_WEIGHT  418.6093
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2691 3112
            Product: D01098<JP>
            Product (mixture): D10788<JP>
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     Vitamin D analogue which inhibits proliferation of cultured keratinocytes and induces terminal differentiation
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 103909-75-7
            PubChem: 7848161
            ChEBI: 31801
            PDB-CCD: MCZ
            LigandBox: D01098
            NIKKAJI: J277.782G
ATOM        30
            1   C1x C    14.9369  -14.6665
            2   C1x C    14.9369  -16.0686
            3   C2y C    16.1511  -16.7696
            4   C1y C    17.3654  -16.0686
            5   C1z C    17.3654  -14.6665
            6   C1x C    16.1511  -13.9655
            7   C1x C    18.6989  -16.5019
            8   C1x C    19.5230  -15.3676
            9   C1y C    18.6989  -14.2333
            10  C1a C    17.3654  -13.2645
            11  C2b C    16.1511  -18.1715
            12  C2b C    14.9201  -18.8825
            13  C2y C    14.9201  -20.2846
            14  C1x C    13.7227  -20.9759
            15  C1y C    13.7227  -22.3779
            16  C1x C    14.9369  -23.0790
            17  C1y C    16.1343  -22.3877
            18  C2y C    16.1343  -20.9856
            19  C2a C    17.3485  -20.2846
            20  O1a O    12.5254  -23.0694
            21  O1a O    17.3401  -23.0838
            22  C1c C    19.1306  -12.9045
            23  O2a O    20.5327  -12.9045
            24  C1a C    18.3154  -11.7823
            25  C1b C    21.2327  -11.6920
            26  C1b C    22.6480  -11.6917
            27  C1d C    23.3358  -10.5002
            28  O1a O    24.7511  -10.4998
            29  C1a C    22.6509   -9.3147
            30  C1a C    24.0536  -11.7428
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
///
ENTRY       D01099                      Drug
NAME        Iocarmic acid (JAN/USAN/INN)
FORMULA     C24H20I6N4O8
EXACT_MASS  1253.5549
MOL_WEIGHT  1253.8644
REMARK      ATC code: V08AA08
            Chemical structure group: DG01177
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 10397-75-8
            PubChem: 7848162
            ChEBI: 31702
            LigandBox: D01099
            NIKKAJI: J10.471J
ATOM        42
            1   C8y C    22.4395  -12.6945
            2   C8y C    22.4395  -14.0946
            3   C8y C    23.6550  -14.7947
            4   C8y C    24.8634  -14.0946
            5   C8y C    24.8634  -12.6945
            6   C8y C    23.6550  -11.9944
            7   C6a C    23.6567  -10.5943
            8   O6a O    24.8701   -9.8956
            9   O6a O    22.4451   -9.8926
            10  X   I    21.2272  -11.9937
            11  X   I    26.0765  -11.9953
            12  X   I    23.6567  -16.1948
            13  N1b N    26.0765  -14.7938
            14  C5a C    21.2272  -14.7954
            15  N1b N    20.0145  -14.0958
            16  O5a O    21.2281  -16.1955
            17  C5a C    27.2884  -14.0928
            18  C1b C    28.5015  -14.7920
            19  O5a O    27.2874  -12.6926
            20  C1b C    29.7136  -14.0911
            21  C1b C    30.9267  -14.7901
            22  C1b C    32.1386  -14.0892
            23  C5a C    33.3517  -14.7884
            24  N1b N    34.5638  -14.0873
            25  O5a O    33.3528  -16.1885
            26  C8y C    35.7768  -14.7865
            27  C8y C    35.7771  -16.1801
            28  C8y C    36.9902  -16.8793
            29  C8y C    38.2022  -16.1782
            30  C8y C    38.2011  -14.7781
            31  C8y C    36.9882  -14.0790
            32  X   I    34.5649  -16.8806
            33  C6a C    36.9912  -18.2794
            34  O6a O    35.7792  -18.9803
            35  X   I    39.4153  -16.8774
            36  C5a C    39.4132  -14.0771
            37  O5a O    39.4122  -12.6770
            38  X   I    36.9840  -12.6789
            39  O6a O    38.2044  -18.9785
            40  N1b N    40.6263  -14.7764
            41  C1a C    18.8176  -14.7870
            42  C1a C    41.8211  -14.0852
BOND        43
            1    20  21 1
            2     4   5 1
            3    21  22 1
            4     5  11 1
            5    22  23 1
            6     5   6 2
            7    23  24 1
            8     3  12 1
            9    23  25 2
            10    6   1 1
            11   24  26 1
            12    4  13 1
            13    2  14 1
            14    6   7 1
            15   14  15 1
            16   26  27 2
            17   27  28 1
            18   28  29 2
            19   29  30 1
            20   30  31 2
            21   31  26 1
            22    1   2 2
            23   27  32 1
            24   14  16 2
            25   28  33 1
            26    7   8 1
            27   33  34 2
            28   13  17 1
            29   29  35 1
            30    2   3 1
            31   30  36 1
            32   17  18 1
            33   36  37 2
            34    7   9 2
            35   31  38 1
            36   17  19 2
            37   33  39 1
            38    3   4 2
            39   36  40 1
            40   18  20 1
            41    1  10 1
            42   15  41 1
            43   40  42 1
///
ENTRY       D01100                      Drug
NAME        Pirenoxine (JP18/INN);
            Catalin-K (TN)
FORMULA     C16H8N2O5
EXACT_MASS  308.0433
MOL_WEIGHT  308.2451
REMARK      Therapeutic category: 1319
            Product: D01100<JP>
EFFICACY    Anticataract
DBLINKS     CAS: 1043-21-6
            PubChem: 7848163
            ChEBI: 32013
            LigandBox: D01100
            NIKKAJI: J9.481A
ATOM        23
            1   C8x C    19.1057  -20.1904
            2   C8x C    19.1057  -21.5935
            3   C8x C    20.3238  -22.2950
            4   C8x C    20.3238  -19.4888
            5   C8y C    21.5347  -20.1904
            6   C8y C    21.5285  -21.5935
            7   O2x O    22.7406  -22.3001
            8   N5x N    22.7527  -19.4939
            9   C8y C    23.9648  -20.2007
            10  C8y C    23.9521  -21.6001
            11  C8x C    25.1577  -22.3108
            12  C8y C    26.3759  -21.6220
            13  C8y C    25.1830  -19.5120
            14  C8y C    26.3819  -20.2254
            15  N5x N    27.6692  -19.5439
            16  C8y C    27.6178  -18.1490
            17  C8x C    26.4188  -17.4356
            18  C8y C    25.2016  -18.1170
            19  C6a C    28.8419  -17.4636
            20  O6a O    30.0478  -18.1811
            21  O6a O    28.8607  -16.0607
            22  O1a O    23.9958  -17.3993
            23  O5x O    27.5863  -22.3317
BOND        26
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  14 1
            5    13   9 1
            6     2   3 1
            7     3   6 2
            8     5   6 1
            9     6   7 1
            10    7  10 1
            11    9   8 2
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  13 1
            18    8   5 1
            19   16  19 1
            20    5   4 2
            21   19  20 1
            22    4   1 1
            23   19  21 2
            24   18  22 1
            25    1   2 2
            26   12  23 2
///
ENTRY       D01101                      Drug
NAME        Bromperidol (JAN/USAN/INN);
            Impromen (TN)
FORMULA     C21H23BrFNO2
EXACT_MASS  419.0896
MOL_WEIGHT  420.3152
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AD06
            Chemical structure group: DG00890
            Product (DG00890): D01101<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 10457-90-6
            PubChem: 7848164
            ChEBI: 31305
            LigandBox: D01101
            NIKKAJI: J10.460D
ATOM        26
            1   C1b C    19.8100  -17.5700
            2   C1b C    21.0000  -16.8700
            3   C1b C    22.1900  -17.5700
            4   N1y N    23.4500  -16.8700
            5   C1x C    23.4500  -15.4700
            6   C1x C    24.6400  -17.5700
            7   C1x C    24.6400  -14.7700
            8   C1x C    25.8300  -16.8700
            9   C1z C    25.8300  -15.4700
            10  C8y C    27.0200  -14.7700
            11  C8x C    27.0200  -13.4400
            12  C8x C    28.2100  -15.4700
            13  C8x C    28.2100  -12.7400
            14  C8x C    29.4000  -14.7700
            15  C8y C    29.4000  -13.4400
            16  X   Br   30.6600  -12.7400
            17  C5a C    18.5500  -16.8700
            18  C8y C    17.3600  -17.5700
            19  O5a O    18.5500  -15.4000
            20  C8x C    17.3600  -18.9700
            21  C8x C    16.1000  -19.6700
            22  C8y C    14.9100  -18.9700
            23  C8x C    14.9100  -17.5700
            24  C8x C    16.1000  -16.8700
            25  X   F    13.6500  -19.6700
            26  O1a O    27.0424  -16.1700
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
///
ENTRY       D01102                      Drug
NAME        Esonarimod (JAN/INN)
FORMULA     C14H16O4S
EXACT_MASS  280.0769
MOL_WEIGHT  280.3394
EFFICACY    Antirheumatic
COMMENT     disease-modifying antirheumatic drug (DMARD)
DBLINKS     CAS: 101973-77-7
            PubChem: 7848165
            ChEBI: 31559
            LigandBox: D01102
ATOM        19
            1   C8x C    16.9346  -17.3481
            2   C8y C    16.9346  -18.7492
            3   C8x C    18.1509  -19.4497
            4   C8x C    19.3600  -18.7492
            5   C8y C    19.3600  -17.3481
            6   C8x C    18.1509  -16.6476
            7   C5a C    20.5740  -16.6486
            8   C1b C    21.7867  -17.3500
            9   C1c C    22.9918  -16.6476
            10  C1b C    24.2018  -17.3481
            11  S2a S    25.4118  -16.6476
            12  C5a C    26.6218  -17.3481
            13  C1a C    27.8318  -16.6476
            14  O5a O    20.5750  -15.2476
            15  C6a C    22.9897  -15.2466
            16  O6a O    24.2019  -14.5443
            17  O6a O    21.7753  -14.5479
            18  O5a O    26.6218  -18.7492
            19  C1a C    15.7215  -19.4504
BOND        19
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4    10  11 1
            5     5   6 2
            6    11  12 1
            7     6   1 1
            8    12  13 1
            9     7  14 2
            10    5   7 1
            11    9  15 1
            12    1   2 2
            13   15  16 1
            14    7   8 1
            15   15  17 2
            16    2   3 1
            17   12  18 2
            18    8   9 1
            19    2  19 1
///
ENTRY       D01103                      Drug
NAME        Trospium chloride (JAN/USP/INN);
            Spasmex (TN);
            Spasmoplex (TN)
FORMULA     C25H30NO3. Cl
EXACT_MASS  427.1914
MOL_WEIGHT  427.9636
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: G04BD09
            Product: D01103<US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of urinary incontinence
TARGET      CHRM2 [HSA:1129] [KO:K04130]
            CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 10405-02-4
            PubChem: 7848166
            ChEBI: 32270
            LigandBox: D01103
            NIKKAJI: J252.925D
ATOM        30
            1   X   Cl   11.7779  -16.5523 #-
            2   N2y N    14.0700  -15.8200 #+
            3   C1x C    15.1900  -14.9800
            4   C1x C    14.7700  -13.6500
            5   C1x C    13.3700  -13.6500
            6   C1x C    12.9500  -15.0500
            7   O7a O    18.1300  -19.5300
            8   C1y C    17.4300  -18.3400
            9   C1x C    16.3800  -16.8000
            10  C1x C    16.3800  -17.8500
            11  C1y C    14.9100  -16.8000
            12  C1y C    14.8400  -17.8500
            13  C1x C    13.8600  -17.3600
            14  C1x C    13.3700  -18.4800
            15  C7a C    19.5300  -19.5300
            16  O6a O    20.2300  -20.7424
            17  C1d C    20.2300  -18.3176
            18  C8y C    21.8398  -18.3176
            19  C8y C    19.5396  -17.1221
            20  O1a O    20.9300  -17.1051
            21  C8x C    20.2251  -15.9347
            22  C8x C    19.5250  -14.7223
            23  C8x C    18.1250  -14.7224
            24  C8x C    17.4396  -15.9097
            25  C8x C    18.1396  -17.1221
            26  C8x C    22.5497  -19.5468
            27  C8x C    23.9497  -19.5466
            28  C8x C    24.6496  -18.3341
            29  C8x C    23.9397  -17.1049
            30  C8x C    22.5397  -17.1051
BOND        33
            1     3   4 1
            2     8   9 1
            3     8  10 1
            4     9  11 1
            5    10  12 1
            6    11   2 1
            7    11  13 1
            8    12  14 1
            9    12   2 1
            10   13  14 1
            11    8   7 1 #Down
            12    4   5 1
            13    5   6 1
            14    6   2 1
            15    2   3 1
            16    7  15 1
            17   15  16 2
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   18  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   18  30 1
///
ENTRY       D01104                      Drug
NAME        Barnidipine hydrochloride (JAN);
            Hypoca (TN)
FORMULA     C27H29N3O6. HCl
EXACT_MASS  527.1823
MOL_WEIGHT  527.9966
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C08CA12
            Chemical structure group: DG00325
            Product (DG00325): D01104<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 104757-53-1
            PubChem: 7848167
            ChEBI: 31253
            LigandBox: D01104
            NIKKAJI: J323.058I
ATOM        37
            1   C1b C    25.6682  -17.6897
            2   N1y N    24.4554  -16.9903
            3   C1x C    24.8899  -15.6640
            4   C1x C    23.7540  -14.8378
            5   C1y C    22.6182  -15.6640
            6   C1x C    23.0539  -16.9947
            7   C2y C    16.5561  -13.5665
            8   C2y C    16.5561  -14.9666
            9   C1y C    17.7716  -15.6667
            10  C2y C    18.9800  -14.9666
            11  C2y C    18.9800  -13.5665
            12  N1x N    17.7716  -12.8664
            13  C8y C    17.7733  -17.0669
            14  C8x C    16.5678  -17.7636
            15  C8x C    16.5695  -19.1637
            16  C8x C    17.7830  -19.8623
            17  C8y C    18.9948  -19.1607
            18  C8x C    18.9929  -17.7605
            19  C7a C    20.1930  -15.6657
            20  O6a O    20.1942  -17.0659
            21  O7a O    21.4051  -14.9648
            22  C1a C    20.1930  -12.8672
            23  C1a C    15.3438  -12.8657
            24  C7a C    15.3438  -15.6672
            25  O7a O    14.1308  -14.9678
            26  O6a O    15.3445  -17.0674
            27  C1a C    12.9187  -15.6686
            28  N2b N    20.2083  -19.8592 #+
            29  O3a O    20.2100  -21.2594 #-
            30  O3a O    21.7699  -18.8076
            31  C8y C    25.6691  -19.0899
            32  C8x C    24.4548  -19.7857
            33  C8x C    24.4554  -21.1859
            34  C8x C    25.6684  -21.8853
            35  C8x C    26.8807  -21.1846
            36  C8x C    26.8799  -19.7844
            37  X   Cl   29.5324  -17.7882
BOND        39
            1    17  18 1
            2    18  13 2
            3     3   4 1
            4    10  19 1
            5     4   5 1
            6    19  20 2
            7     7   8 2
            8    19  21 1
            9     5  21 1 #Up
            10    8   9 1
            11   11  22 1
            12    9  10 1
            13    7  23 1
            14   10  11 2
            15    8  24 1
            16   11  12 1
            17   24  25 1
            18   12   7 1
            19   24  26 2
            20    5   6 1
            21   25  27 1
            22    9  13 1 #Up
            23   17  28 1
            24    6   2 1
            25   28  29 1
            26   28  30 2
            27    1   2 1
            28    1  31 1
            29    2   3 1
            30   13  14 1
            31   14  15 2
            32   15  16 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  31 1
            39   16  17 2
///
ENTRY       D01105                      Drug
NAME        Moperone hydrochloride (JAN);
            Luvatren (TN)
FORMULA     C22H26FNO2. HCl
EXACT_MASS  391.1714
MOL_WEIGHT  391.9067
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD04
            Chemical structure group: DG00888
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 3871-82-7
            PubChem: 7848168
            ChEBI: 31865
            LigandBox: D01105
            NIKKAJI: J383.183C
ATOM        27
            1   X   Cl   34.2300  -16.3100
            2   C1b C    18.0600  -17.5700
            3   C1b C    19.3200  -16.8700
            4   C1b C    20.5100  -17.5700
            5   N1y N    21.7000  -16.8700
            6   C1x C    21.7000  -15.4700
            7   C1x C    22.8900  -17.5700
            8   C1x C    22.8900  -14.7700
            9   C1x C    24.0800  -16.8700
            10  C1z C    24.0800  -15.4700
            11  C8y C    25.2700  -14.7700
            12  C8x C    25.2700  -13.3700
            13  C8x C    26.4600  -15.4700
            14  C8x C    26.4600  -12.7400
            15  C8x C    27.6500  -14.7700
            16  C8y C    27.6500  -13.4400
            17  C1a C    28.8400  -12.7400
            18  C5a C    16.8700  -16.8000
            19  C8y C    15.6100  -17.5700
            20  O5a O    16.8700  -15.4000
            21  C8x C    15.6100  -18.9700
            22  C8x C    14.4200  -19.6700
            23  C8y C    13.1600  -18.9700
            24  C8x C    13.1600  -17.5700
            25  C8x C    14.4200  -16.8000
            26  X   F    11.9700  -19.6700
            27  O1a O    25.2924  -16.1700
BOND        28
            1    10  11 1
            2    11  12 1
            3    11  13 2
            4    12  14 2
            5    13  15 1
            6    14  16 1
            7    16  17 1
            8     9  10 1
            9    15  16 2
            10    2  18 1
            11    2   3 1
            12   18  19 1
            13    3   4 1
            14   18  20 2
            15    4   5 1
            16    5   6 1
            17    5   7 1
            18    6   8 1
            19    7   9 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  19 2
            26    8  10 1
            27   23  26 1
            28   10  27 1
///
ENTRY       D01106                      Drug
NAME        Eprazinone hydrochloride (JAN);
            Resplen (TN)
FORMULA     C24H32N2O2. 2HCl
EXACT_MASS  452.1997
MOL_WEIGHT  453.445
REMARK      Therapeutic category: 2249
            ATC code: R05CB04
            Chemical structure group: DG01072
            Product (DG01072): D01106<JP>
EFFICACY    Antitussive, Mucolytic
DBLINKS     CAS: 10402-53-6
            PubChem: 7848169
            ChEBI: 31551
            LigandBox: D01106
            NIKKAJI: J243.906I
ATOM        30
            1   C8x C    12.7568  -17.3764
            2   C8x C    12.7568  -18.7787
            3   C8x C    13.9742  -19.4799
            4   C8x C    15.1845  -18.7787
            5   C8y C    15.1845  -17.3764
            6   C8x C    13.9742  -16.6752
            7   C5a C    16.3902  -16.6822
            8   C1c C    17.6013  -17.3833
            9   C1b C    18.8124  -16.6893
            10  N1y N    20.0235  -17.3905
            11  C1x C    20.0218  -18.7899
            12  C1x C    21.2329  -19.4911
            13  N1y N    22.4457  -18.7928
            14  C1x C    22.4474  -17.3933
            15  C1x C    21.2363  -16.6922
            16  O5a O    16.3919  -15.2798
            17  C1a C    17.5982  -18.7857
            18  C1b C    23.6497  -19.4940
            19  C1c C    24.8608  -18.7928
            20  O2a O    26.0719  -19.4940
            21  C1b C    27.2830  -18.7928
            22  C1a C    28.4941  -19.4940
            23  C8y C    24.8608  -17.3905
            24  C8x C    26.0792  -16.6961
            25  C8x C    26.0792  -15.2938
            26  C8x C    24.8647  -14.5926
            27  C8x C    23.6502  -15.2938
            28  C8x C    23.6502  -16.6961
            29  X   Cl   30.8314  -18.2970
            30  X   Cl   30.8314  -16.3847
BOND        30
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15  10 1
            5     7  16 2
            6     5   7 1
            7     8  17 1
            8    13  18 1
            9     7   8 1
            10   18  19 1
            11   19  20 1
            12    8   9 1
            13   20  21 1
            14    1   2 2
            15   21  22 1
            16    9  10 1
            17   19  23 1
            18    2   3 1
            19    3   4 2
            20    4   5 1
            21    5   6 2
            22    6   1 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  23 1
            29   10  11 1
            30   11  12 1
///
ENTRY       D01107                      Drug
NAME        Milnacipran hydrochloride (JAN/USAN);
            Savella (TN);
            Toledomin (TN)
FORMULA     C15H22N2O. HCl
EXACT_MASS  282.1499
MOL_WEIGHT  282.8089
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
REMARK      Therapeutic category: 1179
            ATC code: N06AX17
            Chemical structure group: DG00960
            Product (DG00960): D01107<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     selective serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 101152-94-7
            PubChem: 7848170
            ChEBI: 31854
            LigandBox: D01107
            NIKKAJI: J399.913K J441.395D
ATOM        19
            1   C8x C    19.8786  -14.8387
            2   C8x C    19.8786  -16.2385
            3   C8x C    21.0938  -16.9384
            4   C8y C    22.3018  -16.2385
            5   C8x C    22.3018  -14.8387
            6   C8x C    21.0938  -14.1388
            7   C5a C    23.7016  -16.2385
            8   C1x C    22.3159  -18.6704
            9   C1y C    23.7157  -18.6704
            10  C1z C    23.0089  -17.4543
            11  C1b C    24.4086  -19.8793
            12  O5a O    23.7645  -14.8387
            13  N1c N    25.1014  -16.2385
            14  C1b C    25.8013  -15.0262
            15  C1b C    25.8013  -17.4506
            16  C1a C    27.2011  -17.4474
            17  C1a C    27.2011  -15.0225
            18  N1a N    25.8084  -19.8837
            19  X   Cl   30.3116  -17.8220
BOND        19
            1     8  10 1
            2    10   9 1
            3     3   4 2
            4     9  11 1 #Up
            5    10   4 1 #Down
            6    10   7 1
            7     4   5 1
            8     7  12 2
            9     5   6 2
            10    7  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14   15  16 1
            15    1   2 2
            16   14  17 1
            17    2   3 1
            18   11  18 1
            19    8   9 1
///
ENTRY       D01108                      Drug
NAME        Magnesium sulfate (USP);
            Magnesium sulfate hydrate (JP18);
            Magnesium sulfate heptahydrate;
            Conclyte-Mg (TN)
FORMULA     SO4. 7H2O. Mg
EXACT_MASS  246.0107
MOL_WEIGHT  246.4746
CLASS       Gastrointestinal agent
             DG01770  Laxative
             DG01979  Magnesium containing preparation
REMARK      Same as: C12505
            Therapeutic category: 1244 2355
            ATC code: A06AD04 A12CC02 B05XA05 D11AX05 V04CC02
            Product: D01108<JP/US>
            Product (mixture): D02019<JP> D04109<JP> D08711<JP> D11985<JP>
EFFICACY    Antiarrhythmic, Laxative, Replenisher (electrolyte)
  DISEASE   Hypomagnesemia [DS:H01210]
INTERACTION  
DBLINKS     CAS: 10034-99-8
            PubChem: 7848171
            ChEBI: 31795
            LigandBox: D01108
            NIKKAJI: J203.668A
ATOM        13
            1   S4a S    22.0075  -19.5414
            2   O1d O    22.0004  -18.1414
            3   O1d O    22.0004  -20.9414
            4   O1d O    23.4075  -19.5414 #-
            5   O1d O    20.6075  -19.5414 #-
            6   Z   Mg   17.4222  -19.4642 #2+
            7   O0  O    27.3000  -19.4600
            8   O0  O    27.3000  -19.4600
            9   O0  O    27.3000  -19.4600
            10  O0  O    27.3000  -19.4600
            11  O0  O    27.3000  -19.4600
            12  O0  O    27.3000  -19.4600
            13  O0  O    27.3000  -19.4600
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    25.2700  -20.3700   25.2700  -18.5500
            1    27.8600  -18.5500   27.8600  -20.3700
            1  7
  ORIGINAL  1    7
  REPEAT    1    8   9  10  11  12  13
///
ENTRY       D01109                      Drug
NAME        Exametazime (JAN/USAN/INN)
FORMULA     C13H28N4O2
EXACT_MASS  272.2212
MOL_WEIGHT  272.387
EFFICACY    Diagnostic aid (regional cerebral perfusion imaging)
DBLINKS     CAS: 105613-48-7
            PubChem: 7848172
            ChEBI: 31586
            LigandBox: D01109
            NIKKAJI: J419.234F
ATOM        19
            1   C1a C    21.5943  -14.3078
            2   C1d C    22.8112  -15.0087
            3   C1a C    24.0209  -14.3078
            4   C1b C    21.5943  -15.7095
            5   C1b C    24.0209  -15.7095
            6   N1b N    21.5943  -17.1113
            7   C1c C    20.3790  -17.8147
            8   C2c C    20.3803  -19.2189
            9   N1b N    24.0209  -17.1113
            10  C2c C    25.2245  -19.2125
            11  C1c C    25.2292  -17.8145
            12  N2b N    21.6004  -19.9142
            13  O1b O    21.6138  -21.3106
            14  O1b O    24.0326  -21.2871
            15  N2b N    24.0190  -19.8907
            16  C1a C    26.4456  -17.1177
            17  C1a C    19.1643  -17.1150
            18  C1a C    19.1688  -19.9237
            19  C1a C    26.4333  -19.9221
BOND        18
            1     9   5 1
            2     5   2 1
            3    15  10 2
            4    10  11 1
            5    11   9 1
            6     2   4 1
            7     2   3 1
            8     1   2 1
            9    12  13 1
            10   14  15 1
            11    6   7 1
            12   11  16 1 #Down
            13    7   8 1
            14    7  17 1 #Up
            15    8  12 2
            16    8  18 1
            17    4   6 1
            18   10  19 1
///
ENTRY       D01110                      Drug
NAME        Melitracen hydrochloride (JAN/USAN)
FORMULA     C21H25N. HCl
EXACT_MASS  327.1754
MOL_WEIGHT  327.8908
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA14
            Chemical structure group: DG00938
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 10563-70-9
            PubChem: 7848173
            ChEBI: 31815
            LigandBox: D01110
            NIKKAJI: J369.070I
ATOM        23
            1   C1a C    22.3122  -22.5474
            2   C1a C    24.7383  -22.5474
            3   C1z C    23.5287  -21.8466
            4   C8x C    19.8980  -19.7394
            5   C8x C    19.8980  -21.1408
            6   C8x C    21.1146  -21.8415
            7   C8x C    21.1146  -19.0387
            8   C8y C    22.3241  -19.7394
            9   C8y C    22.3180  -21.1408
            10  C2y C    23.5407  -19.0438
            11  C8y C    24.7514  -19.7498
            12  C8y C    24.8087  -21.1475
            13  C8x C    25.9429  -21.8573
            14  C8x C    27.1596  -21.1694
            15  C8x C    27.1724  -19.7717
            16  C8x C    25.9682  -19.0618
            17  C2b C    23.5467  -17.6424
            18  C1b C    24.7633  -16.9469
            19  C1b C    25.9740  -17.6527
            20  N1c N    27.1907  -16.9573
            21  C1a C    28.4014  -17.6631
            22  C1a C    27.1267  -15.5558
            23  X   Cl   31.5129  -20.0932
BOND        24
            1    10   8 1
            2     3   1 1
            3     4   5 2
            4     5   6 1
            5     6   9 2
            6     8   7 2
            7     7   4 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16  11 1
            14   10  17 2
            15   17  18 1
            16    2   3 1
            17   18  19 1
            18    8   9 1
            19   19  20 1
            20    9   3 1
            21   20  21 1
            22    3  12 1
            23   20  22 1
            24   11  10 1
///
ENTRY       D01111                      Drug
NAME        Nateglinide (JP18/USP/INN);
            Starsis (TN)
FORMULA     C19H27NO3
EXACT_MASS  317.1991
MOL_WEIGHT  317.4226
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01735  Glinide
             DG02044  Hypoglycemic agent
              DG01735  Glinide
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C12508
            Therapeutic category: 3969
            ATC code: A10BX03
            Product: D01111<JP/US>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Glinide derivative
            Treatment of Type II diabetes mellitus
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 105816-04-4
            PubChem: 7848174
            ChEBI: 31897
            LigandBox: D01111
            NIKKAJI: J259.863I J263.263B
ATOM        23
            1   C1b C    21.1279  -14.8259
            2   C1c C    21.1279  -16.2406
            3   C6a C    22.3304  -16.9480
            4   O6a O    22.3304  -18.3627
            5   O6a O    23.4622  -16.3114
            6   N1b N    19.8547  -16.9480
            7   C8y C    22.3304  -14.1186
            8   C8x C    22.3304  -12.7039
            9   C8x C    23.4622  -11.9965
            10  C8x C    24.7354  -12.7039
            11  C8x C    24.7354  -14.1186
            12  C8x C    23.5329  -14.8259
            13  C5a C    18.6522  -16.2406
            14  C1y C    17.3789  -16.8772
            15  O5a O    18.6522  -14.8259
            16  C1x C    17.3789  -18.2919
            17  C1x C    16.1764  -18.9993
            18  C1y C    14.9740  -18.2212
            19  C1x C    14.9740  -16.8772
            20  C1x C    16.1764  -16.1699
            21  C1c C    13.7715  -18.9286
            22  C1a C    12.5690  -18.2212
            23  C1a C    13.7715  -20.3433
BOND        24
            1     2   6 1
            2     2   1 1 #Down
            3     2   3 1
            4     3   4 2
            5     3   5 1
            6     1   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    6  13 1
            14   14  13 1 #Down
            15   13  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   18  21 1 #Up
            23   21  22 1
            24   21  23 1
///
ENTRY       D01112                      Drug
NAME        Adapalene (JAN/USP/INN);
            Differin (TN)
FORMULA     C28H28O3
EXACT_MASS  412.2038
MOL_WEIGHT  412.5201
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Therapeutic category: 2699
            ATC code: D10AD03
            Product: D01112<JP/US>
            Product (mixture): D10792<JP/US>
EFFICACY    Anti-acne, Retinoic acid receptor (RAR) agonist
  DISEASE   Acne vulgaris [DS:H01445]
TARGET      NR1B3 (RARG) [HSA:5916] [KO:K08529]
            NR1B2 (RARB) [HSA:5915] [KO:K08528]
            NR2B3 (RXRG) [HSA:6258] [KO:K08526]
            NR2B2 (RXRB) [HSA:6257] [KO:K08525]
DBLINKS     CAS: 106685-40-9
            PubChem: 7848175
            ChEBI: 31174
            LigandBox: D01112
            NIKKAJI: J399.566F
ATOM        31
            1   C1z C    17.7219  -19.1703
            2   C1x C    16.9759  -20.6495
            3   C1y C    16.9759  -21.9529
            4   C1y C    16.5531  -21.1864
            5   C1y C    18.8839  -21.1864
            6   C1x C    15.2964  -22.4094
            7   C1x C    18.1087  -23.0011
            8   C1x C    16.5531  -19.8380
            9   C1x C    17.7237  -21.8606
            10  C1x C    18.8874  -19.8380
            11  C8x C    20.0526  -13.7790
            12  C8y C    20.0526  -15.1274
            13  C8x C    21.2231  -15.8016
            14  C8x C    21.2231  -13.1048
            15  C8y C    22.3869  -13.7790
            16  C8y C    22.3811  -15.1274
            17  C8x C    23.5460  -15.8065
            18  C8x C    24.7166  -15.1374
            19  C8y C    24.7223  -13.7890
            20  C8x C    23.5574  -13.1099
            21  C8y C    18.8851  -15.8022
            22  C8x C    17.7197  -15.1251
            23  C8x C    16.5524  -15.8000
            24  C8y C    16.5531  -17.1484
            25  C8y C    17.7212  -17.8219
            26  C8x C    18.8885  -17.1472
            27  C6a C    25.8929  -13.1198
            28  O6a O    27.0577  -13.7989
            29  O6a O    25.8988  -11.7714
            30  O2a O    15.3856  -17.8232
            31  C1a C    15.3864  -19.1716
BOND        36
            1    14  11 1
            2     1   2 1
            3     2   3 1
            4     8   4 1
            5     4   9 1
            6     9   5 1
            7    15  16 1
            8    16  17 1
            9    17  18 2
            10   18  19 1
            11   19  20 2
            12   20  15 1
            13    5  10 1
            14   12  21 1
            15   10   1 1
            16    1   8 1
            17    3   6 1
            18    3   7 1
            19    4   6 1
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  21 1
            26    5   7 1
            27   19  27 1
            28   11  12 2
            29   27  28 2
            30   12  13 1
            31   27  29 1
            32   13  16 2
            33   24  30 1
            34   15  14 2
            35   30  31 1
            36   25   1 1
///
ENTRY       D01113                      Drug
NAME        Loxiglumide (JAN/INN)
FORMULA     C21H30Cl2N2O5
EXACT_MASS  460.1532
MOL_WEIGHT  461.3793
EFFICACY    Anti-ulcerative, Cholecystokinin receptor antagonist
TARGET      CCKAR [HSA:886] [KO:K04194]
DBLINKS     CAS: 107097-80-3
            PubChem: 7848176
            ChEBI: 31785
            LigandBox: D01113
            NIKKAJI: J327.512D
ATOM        30
            1   C1b C    21.2115  -18.0654
            2   C1b C    22.4018  -18.6955
            3   C1b C    23.5920  -17.9953
            4   N1c N    24.8523  -18.6955
            5   C5a C    26.0425  -17.9953
            6   C1c C    27.2328  -18.6955
            7   C1b C    28.4930  -17.9953
            8   C1b C    29.6833  -18.6955
            9   C6a C    30.8735  -17.9953
            10  O6a O    32.0637  -18.6955
            11  C1b C    24.8523  -20.0958
            12  C1b C    23.5920  -20.7959
            13  C1b C    23.5920  -22.1962
            14  O5a O    26.0425  -16.5951
            15  N1b N    27.2328  -20.0958
            16  C5a C    28.4930  -20.7959
            17  C8y C    28.4930  -22.1962
            18  O5a O    29.6833  -20.0958
            19  O6a O    30.8735  -16.5951
            20  C8x C    27.2328  -22.8963
            21  C8y C    27.2328  -24.2966
            22  C8y C    28.4930  -24.9968
            23  C8x C    29.6833  -24.2966
            24  C8x C    29.6833  -22.8963
            25  O2a O    22.3794  -22.8963
            26  C1a C    21.1836  -22.2058
            27  C1b C    20.0254  -18.8095
            28  C1a C    18.7955  -18.1586
            29  X   Cl   28.5102  -26.3899
            30  X   Cl   26.0270  -25.0061
BOND        30
            1     1   2 1
            2    12  13 1
            3     6   7 1
            4     5  14 2
            5     3   4 1
            6     6  15 1
            7     7   8 1
            8    15  16 1
            9    16  17 1
            10    8   9 1
            11   16  18 2
            12    4   5 1
            13    9  19 2
            14    9  10 1
            15    2   3 1
            16    4  11 1
            17    5   6 1
            18   11  12 1
            19   17  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  17 1
            25   13  25 1
            26   25  26 1
            27    1  27 1
            28   27  28 1
            29   22  29 1
            30   21  30 1
///
ENTRY       D01114                      Drug
NAME        Ethylenediamine (USP/JP18)
FORMULA     C2H8N2
EXACT_MASS  60.0687
MOL_WEIGHT  60.0983
EFFICACY    Pharmaceutic aid (chelating, stabilizing)
DBLINKS     CAS: 107-15-3
            PubChem: 7848177
            ChEBI: 30347
            PDB-CCD: EDN
            LigandBox: D01114
            NIKKAJI: J4.057F
ATOM        4
            1   N1a N    20.1869  -22.4481
            2   C1b C    21.3994  -21.7481
            3   C1b C    22.6118  -22.4481
            4   N1a N    23.8242  -21.7481
BOND        3
            1     2   3 1
            2     1   2 1
            3     3   4 1
///
ENTRY       D01115                      Drug
NAME        Eplerenone (JP18/USAN/INN);
            Inspra (TN)
FORMULA     C24H30O6
EXACT_MASS  414.2042
MOL_WEIGHT  414.4914
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
             DG01885  Potassium-sparing diuretic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C12512
            Therapeutic category: 2149
            ATC code: C03DA04
            Product: D01115<JP/US>
EFFICACY    Antihypertensive, Aldosterone antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Spironolactone derivative
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 107724-20-9
            PubChem: 7848178
            ChEBI: 31547
            PDB-CCD: YNU
            LigandBox: D01115
            NIKKAJI: J835.298D
ATOM        30
            1   C1z C    25.7600  -21.4200
            2   C1z C    24.5000  -22.1200
            3   C1x C    26.8800  -22.1200
            4   O7x O    26.8800  -20.6500
            5   C1x C    24.6400  -20.6500
            6   C1y C    24.5000  -23.4500
            7   C1x C    23.3800  -21.4200
            8   C1a C    23.8700  -20.5800
            9   C1x C    26.8800  -23.4500
            10  C7x C    26.4600  -19.3200
            11  C1x C    25.0600  -19.3200
            12  C1y C    23.3800  -24.1500
            13  C1y C    22.1900  -22.1200
            14  O6a O    27.2300  -18.2700
            15  C1z C    22.1900  -23.4500
            16  C1y C    23.3800  -25.5500
            17  C1z C    21.0000  -24.1500
            18  C1x C    22.1900  -26.1800
            19  C7a C    24.5000  -26.1800
            20  C2y C    21.0000  -25.4800
            21  C1x C    19.8100  -23.4500
            22  C1a C    21.0000  -22.7500
            23  O7a O    25.6900  -25.5500
            24  C2x C    19.8100  -26.1800
            25  C1x C    18.6200  -24.1500
            26  C1a C    26.8800  -26.1800
            27  C5x C    18.6200  -25.4800
            28  O5x O    17.4300  -26.1800
            29  O6a O    24.5000  -27.5800
            30  O2x O    23.4024  -22.8200
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 2
            28    6   9 1
            29   10  11 1
            30   13  15 1
            31   18  20 1
            32   25  27 1
            33   19  29 2
            34   13  30 1 #Down
            35   15  30 1 #Down
///
ENTRY       D01116                      Drug
NAME        Bucetin (JAN/INN)
FORMULA     C12H17NO3
EXACT_MASS  223.1208
MOL_WEIGHT  223.2683
CLASS       Anti-inflammatory
             DG01981  Anilide derivative, anti-inflammatory
REMARK      ATC code: N02BE04
EFFICACY    Analgesic, Antipyretic
COMMENT     Acetanilide derivative
DBLINKS     CAS: 1083-57-4
            PubChem: 7848179
            ChEBI: 31311
            LigandBox: D01116
            NIKKAJI: J7.245A
ATOM        16
            1   C8y C    16.2400  -16.8700
            2   C8x C    16.2400  -15.4700
            3   C8x C    17.4300  -14.7700
            4   C8y C    18.6200  -15.4700
            5   C8x C    18.6200  -16.8700
            6   C8x C    17.4300  -17.5700
            7   O2a O    14.9800  -17.5700
            8   N1b N    19.8800  -14.7700
            9   C5a C    21.0700  -15.5400
            10  C1b C    22.2600  -14.8400
            11  O5a O    21.0700  -16.9400
            12  C1c C    23.4500  -15.5400
            13  C1a C    24.7100  -14.8400
            14  O1a O    23.4500  -16.9400
            15  C1b C    13.7900  -16.8700
            16  C1a C    12.6000  -17.6400
BOND        16
            1     4   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     9  11 2
            8     5   6 2
            9    10  12 1
            10    6   1 1
            11   12  13 1
            12   12  14 1
            13    1   7 1
            14    7  15 1
            15    1   2 2
            16   15  16 1
///
ENTRY       D01117                      Drug
NAME        Mizolastine (JAN/INN);
            Mizollen (TN)
FORMULA     C24H25FN6O
EXACT_MASS  432.2074
MOL_WEIGHT  432.4933
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX25
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 108612-45-9
            PubChem: 7848180
            ChEBI: 31857
            LigandBox: D01117
            NIKKAJI: J546.910D
ATOM        32
            1   C1b C    22.1907  -15.3549
            2   C8y C    20.9802  -14.6492
            3   C8x C    20.9897  -13.2479
            4   C8x C    19.7791  -12.5420
            5   C8y C    18.5626  -13.2375
            6   C8x C    18.5567  -14.6388
            7   C8x C    19.7673  -15.3445
            8   X   F    17.3521  -12.5316
            9   N4y N    22.1800  -16.7509
            10  C8x C    18.4164  -17.1795
            11  C8x C    18.4164  -18.5808
            12  C8x C    19.6329  -19.2814
            13  C8x C    19.6329  -16.4788
            14  C8y C    20.8423  -17.1795
            15  C8y C    20.8365  -18.5842
            16  N5x N    22.1707  -19.0239
            17  C8y C    23.0008  -17.8908
            18  N1y N    24.3966  -17.8873
            19  C1x C    25.0978  -19.0944
            20  C1x C    26.4936  -19.0909
            21  C1y C    27.1885  -17.8801
            22  C1x C    26.4875  -16.6731
            23  C1x C    25.0915  -16.6767
            24  N1c N    28.5898  -17.8766
            25  C8y C    29.2935  -19.0883
            26  C1a C    29.2874  -16.6613
            27  N5x N    28.5925  -20.2955
            28  C8x C    29.2962  -21.5072
            29  C8x C    30.6975  -21.5036
            30  C8y C    31.3951  -20.2882
            31  N4x N    30.6914  -19.0764
            32  O5x O    32.7964  -20.2846
BOND        36
            1    11  12 2
            2    12  15 1
            3    14  13 1
            4    14  15 2
            5    15  16 1
            6    17  18 1
            7     1   9 1
            8     2   3 2
            9     3   4 1
            10    4   5 2
            11    5   6 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  18 1
            18    6   7 2
            19   21  24 1
            20    7   2 1
            21   24  25 1
            22    1   2 1
            23   24  26 1
            24    5   8 1
            25   16  17 2
            26   17   9 1
            27    9  14 1
            28   13  10 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 1
            34   31  25 1
            35   10  11 1
            36   30  32 2
///
ENTRY       D01118                      Drug
NAME        Profenamine hydrochloride (JAN);
            Ethopropazine hydrochloride;
            Parkin (TN);
            Parsidol (TN)
FORMULA     C19H24N2S. HCl
EXACT_MASS  348.1427
MOL_WEIGHT  348.9332
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA05
            Chemical structure group: DG00855
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
  DISEASE   Parkinsonism [DS:H01600]
COMMENT     Phenothiazine derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 1094-08-2
            PubChem: 7848181
            ChEBI: 31568
            LigandBox: D01118
            NIKKAJI: J252.869J
ATOM        23
            1   C8x C     7.2100   -9.8000
            2   C8x C     7.2100  -11.2000
            3   C8x C     8.4224  -11.9000
            4   C8y C     9.6349  -11.2000
            5   C8y C     9.6349   -9.8000
            6   C8x C     8.4224   -9.1000
            7   S2x S    10.8473  -11.9000
            8   C8y C    12.0597  -11.2000
            9   C8y C    12.0597   -9.8000
            10  N4y N    10.8473   -9.1000
            11  C8x C    13.2722  -11.9000
            12  C8x C    14.4846  -11.2000
            13  C8x C    14.4846   -9.8000
            14  C8x C    13.2722   -9.1000
            15  C1b C    10.8473   -7.7000
            16  C1c C    12.0618   -6.9988
            17  C1a C    13.2583   -7.6898
            18  N1c N    12.0618   -5.6002
            19  C1b C    13.2579   -4.9095
            20  C1b C    10.8330   -4.8906
            21  C1a C     9.6293   -5.5855
            22  C1a C    14.4453   -5.5951
            23  X   Cl   18.6900  -10.1500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   19  22 1
///
ENTRY       D01119                      Drug
NAME        Temocapril hydrochloride (JP18/USAN);
            Acecol (TN)
FORMULA     C23H28N2O5S2. HCl
EXACT_MASS  512.1206
MOL_WEIGHT  513.0698
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144
            ATC code: C09AA14
            Chemical structure group: DG00345
            Product (DG00345): D01119<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Temocaprilat [CPD:C11373]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 110221-44-8
            PubChem: 7848182
            ChEBI: 32190
            LigandBox: D01119
            NIKKAJI: J246.886G
ATOM        33
            1   S2x S    29.4714  -15.9075
            2   C8x C    30.6077  -15.0884
            3   C8x C    30.1717  -13.7501
            4   C8x C    28.7711  -13.7501
            5   C8y C    28.3351  -15.0884
            6   C8y C    18.3350  -17.9988
            7   C1b C    19.5446  -17.2985
            8   C1b C    20.7542  -17.9918
            9   C1c C    21.9639  -17.2915
            10  N1b N    23.1735  -17.9847
            11  C1y C    24.3831  -17.2844
            12  C1x C    24.7103  -15.9193
            13  S2x S    25.9744  -15.3312
            14  C1y C    27.2331  -15.9529
            15  C1x C    27.5358  -17.3180
            16  C5x C    25.2469  -18.3898
            17  N1y N    26.6493  -18.3998
            18  O5x O    24.6286  -19.6466
            19  C8x C    17.1291  -17.3016
            20  C8x C    15.9195  -18.0019
            21  C8x C    15.9212  -19.3996
            22  C8x C    17.1325  -20.0970
            23  C8x C    18.3421  -19.3967
            24  C7a C    21.9544  -15.8865
            25  O6a O    23.1626  -15.1780
            26  O7a O    20.7368  -15.1943
            27  C1b C    19.5285  -15.9028
            28  C1a C    18.3109  -15.2106
            29  C1b C    27.2440  -19.6678
            30  C6a C    26.4432  -20.8170
            31  O6a O    27.0379  -22.0851
            32  O6a O    25.0386  -20.8099
            33  X   Cl   30.8574  -19.4470
BOND        34
            1     7   8 1
            2    15  17 1
            3    16  17 1
            4     1   2 1
            5    16  18 2
            6     8   9 1
            7     2   3 2
            8     9  10 1
            9     3   4 1
            10   11  10 1 #Up
            11    6  19 2
            12   19  20 1
            13   20  21 2
            14   21  22 1
            15   22  23 2
            16   23   6 1
            17    5   1 1
            18    9  24 1 #Up
            19    4   5 2
            20   24  25 2
            21   12  13 1
            22   24  26 1
            23   26  27 1
            24   13  14 1
            25   27  28 1
            26   14   5 1 #Down
            27   12  11 1
            28   17  29 1
            29    6   7 1
            30   29  30 1
            31   14  15 1
            32   30  31 2
            33   30  32 1
            34   11  16 1
///
ENTRY       D01120                      Drug
NAME        Glutaral (JAN/USP/INN);
            Sonacide (TN);
            Sterihyde L (TN)
FORMULA     C5H8O2
EXACT_MASS  100.0524
MOL_WEIGHT  100.1158
REMARK      Same as: C12518
            Therapeutic category: 7321
            Product: D01120<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 111-30-8
            PubChem: 7848183
            ChEBI: 64276
            PDB-CCD: PTD
            LigandBox: D01120
            NIKKAJI: J2.454F
ATOM        7
            1   O4a O    16.5228  -19.8408
            2   C4a C    17.7344  -20.5422
            3   C1b C    18.9460  -19.8408
            4   C1b C    20.1576  -20.5422
            5   C1b C    21.3692  -19.8408
            6   C4a C    22.5808  -20.5422
            7   O4a O    23.7924  -19.8408
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     5   6 1
            5     1   2 2
            6     6   7 2
///
ENTRY       D01121                      Drug
NAME        Rebamipide (JP18/INN);
            Mucosta (TN)
FORMULA     C19H15ClN2O4
EXACT_MASS  370.072
MOL_WEIGHT  370.7864
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1319 2329
            ATC code: A02BX14
            Product: D01121<JP>
EFFICACY    Anti-ulcerative, Mucin production accelerator
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 111911-87-6
            PubChem: 7848184
            ChEBI: 32090 93814
            LigandBox: D01121
ATOM        26
            1   C8x C    18.6833  -23.6491
            2   C8x C    18.6833  -22.2477
            3   C8x C    19.8999  -21.5470
            4   C8x C    19.8999  -24.3498
            5   C8y C    21.0393  -23.6491
            6   C8y C    21.1034  -22.2477
            7   C8y C    22.3140  -21.5417
            8   C8x C    23.5306  -22.2373
            9   C8y C    23.5366  -23.6387
            10  N4x N    22.3259  -24.3446
            11  O5x O    24.7532  -24.3342
            12  C1b C    22.3081  -20.1403
            13  C1c C    23.5174  -19.4449
            14  N1b N    24.7277  -20.1456
            15  C5a C    25.9380  -19.4449
            16  C8y C    27.1483  -20.1456
            17  C8x C    28.3603  -19.4477
            18  C8x C    29.5707  -20.1485
            19  C8y C    29.5690  -21.5470
            20  C8x C    28.3569  -22.2448
            21  C8x C    27.1466  -21.5441
            22  X   Cl   30.7818  -22.2491
            23  O5a O    25.9380  -18.0434
            24  C6a C    23.5194  -18.0434
            25  O6a O    22.3067  -17.3409
            26  O6a O    24.7342  -17.3444
BOND        28
            1     2   3 1
            2    12  13 1
            3     3   6 2
            4    13  14 1
            5     5   4 2
            6    14  15 1
            7     4   1 1
            8    15  16 1
            9     5   6 1
            10    6   7 1
            11    7   8 2
            12    8   9 1
            13    9  10 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20   10   5 1
            21   19  22 1
            22   15  23 2
            23    9  11 2
            24   13  24 1
            25    1   2 2
            26   24  25 1
            27    7  12 1
            28   24  26 2
///
ENTRY       D01122                      Drug
NAME        Ibuprofen piconol (JP18/USAN);
            Staderm (TN)
FORMULA     C19H23NO2
EXACT_MASS  297.1729
MOL_WEIGHT  297.3914
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2649
            ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
            Active form of prodrug: Ibuprofen [DR:D00126]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 112017-99-9
            PubChem: 7848185
            ChEBI: 31685
            LigandBox: D01122
ATOM        22
            1   C8x C    30.7421  -16.2559
            2   C8y C    30.7421  -17.6563
            3   N5x N    31.9578  -18.3565
            4   C8x C    33.1663  -17.6563
            5   C8x C    33.1663  -16.2559
            6   C8x C    31.9578  -15.5557
            7   C1b C    29.5296  -18.3570
            8   O7a O    28.3166  -17.6575
            9   C7a C    27.1042  -18.3583
            10  C1c C    25.8910  -17.6587
            11  O6a O    27.1048  -19.7587
            12  C8y C    24.6787  -18.3595
            13  C8x C    23.4712  -17.6571
            14  C8x C    22.2589  -18.3580
            15  C8y C    22.2595  -19.7584
            16  C8x C    23.4727  -20.4579
            17  C8x C    24.6850  -19.7570
            18  C1b C    21.0471  -20.4591
            19  C1c C    19.8339  -19.7596
            20  C1a C    18.6216  -20.4604
            21  C1a C    19.8332  -18.3592
            22  C1a C    25.8903  -16.2583
BOND        23
            1     9  11 2
            2     5   6 2
            3    10  12 1
            4     6   1 1
            5     2   7 1
            6     1   2 2
            7     7   8 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  17 2
            13   17  12 1
            14    2   3 1
            15   15  18 1
            16    8   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    9  10 1
            21   19  21 1
            22    4   5 1
            23   10  22 1
///
ENTRY       D01123                      Drug
NAME        Seratrodast (JAN/USAN/INN);
            Bronica (TN)
FORMULA     C22H26O4
EXACT_MASS  354.1831
MOL_WEIGHT  354.4394
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
REMARK      Therapeutic category: 4490
            ATC code: R03DX06
            Product: D01123<JP>
EFFICACY    Antiasthmatic, Anti-inflammatory, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 112665-43-7
            PubChem: 7848186
            ChEBI: 32126
            LigandBox: D01123
            NIKKAJI: J391.500J
ATOM        26
            1   C2y C    18.1641  -16.4255
            2   C2y C    18.1641  -15.0238
            3   C5x C    19.3810  -14.3229
            4   C2y C    20.5907  -15.0238
            5   C2y C    20.5907  -16.4255
            6   C5x C    19.3810  -17.1264
            7   C1c C    21.7959  -17.1264
            8   C1b C    23.0064  -16.4326
            9   C1b C    24.2170  -17.1335
            10  C1b C    25.4276  -16.4396
            11  C1b C    26.6382  -17.1405
            12  C1b C    27.8488  -16.4467
            13  C6a C    29.0594  -17.1476
            14  O6a O    30.2699  -16.4539
            15  O6a O    29.0563  -18.5493
            16  C8y C    21.7913  -18.5281
            17  C8x C    23.0046  -19.2303
            18  C8x C    23.0000  -20.6320
            19  C8x C    21.7840  -21.3290
            20  C8x C    20.5722  -20.6242
            21  C8x C    20.5766  -19.2227
            22  O5x O    19.3827  -12.9212
            23  O5x O    19.3827  -18.5281
            24  C1a C    21.8050  -14.3237
            25  C1a C    16.9505  -14.3222
            26  C1a C    16.9505  -17.1270
BOND        27
            1    12  13 1
            2    13  14 1
            3     5   7 1
            4    13  15 2
            5     1   2 2
            6     7  16 1
            7     7   8 1
            8     2   3 1
            9     8   9 1
            10    3   4 1
            11    9  10 1
            12   16  17 2
            13   17  18 1
            14   18  19 2
            15   19  20 1
            16   20  21 2
            17   21  16 1
            18    4   5 2
            19    3  22 2
            20   10  11 1
            21    6  23 2
            22    5   6 1
            23    4  24 1
            24   11  12 1
            25    2  25 1
            26    6   1 1
            27    1  26 1
///
ENTRY       D01124                      Drug
NAME        Zinc undecylenate (JAN/USP);
            Zinc undecylenate (TN)
FORMULA     (C11H19O2)2. Zn
EXACT_MASS  430.2062
MOL_WEIGHT  431.9437
REMARK      ATC code: D01AE04
            Chemical structure group: DG00373
EFFICACY    Antifungal
DBLINKS     CAS: 557-08-4
            PubChem: 7848187
            ChEBI: 32313
            LigandBox: D01124
            NIKKAJI: J6.479C
ATOM        27
            1   Z   Zn   19.5378  -18.0646 #2+
            2   C2a C    28.9281  -15.4523
            3   C2b C    27.7171  -16.1510
            4   C1b C    26.5061  -15.4523
            5   C1b C    25.2951  -16.1510
            6   C6a C    24.0842  -15.4523
            7   O6a O    22.8731  -16.1510 #-
            8   O6a O    24.0842  -14.0550
            9   C2a C    28.9429  -19.0820
            10  C2b C    27.6848  -19.7809
            11  C1b C    26.4965  -19.0820
            12  C1b C    25.3083  -19.7809
            13  C6a C    24.0501  -19.0820
            14  O6a O    22.8619  -19.7809 #-
            15  O6a O    24.0501  -17.6840
            16  C1b C    26.5061  -15.4523
            17  C1b C    25.2951  -16.1510
            18  C1b C    26.5061  -15.4523
            19  C1b C    25.2951  -16.1510
            20  C1b C    26.5061  -15.4523
            21  C1b C    25.2951  -16.1510
            22  C1b C    26.4965  -19.0820
            23  C1b C    25.3083  -19.7809
            24  C1b C    26.4965  -19.0820
            25  C1b C    25.3083  -19.7809
            26  C1b C    26.4965  -19.0820
            27  C1b C    25.3083  -19.7809
BOND        24
            1     2   3 2
            2     6   7 1
            3     6   8 2
            4     9  10 2
            5    13  14 1
            6    13  15 2
            7     3   4 1
            8     4   5 1
            9     5  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21   6 1
            16   10  11 1
            17   11  12 1
            18   12  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  13 1
BRACKET     1    25.0600  -17.0800   25.0600  -14.9800
            1    26.6000  -14.9800   26.6000  -17.0800
            1  4
  ORIGINAL  1    4   5
  REPEAT    1   16  17  18  19  20  21
            2    25.0600  -20.7200   25.0600  -18.6200
            2    26.6000  -18.6200   26.6000  -20.7200
            2  4
  ORIGINAL  2   11  12
  REPEAT    2   22  23  24  25  26  27
///
ENTRY       D01125                      Drug
NAME        Calcipotriene (USP);
            Calcipotriol (JAN);
            Dovonex (TN)
FORMULA     C27H40O3
EXACT_MASS  412.2977
MOL_WEIGHT  412.6047
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
REMARK      Therapeutic category: 2691
            ATC code: D05AX02
            Chemical structure group: DG00394
            Product (DG00394): D01125<JP/US> D10198<US>
            Product (mixture): D10534<JP/US>
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     Vitamin D analogue
            synthetic derivative of Calcitriol [CPD:C01673]
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 112965-21-6
            PubChem: 7848188
            ChEBI: 50749
            PDB-CCD: MC9
            LigandBox: D01125
            NIKKAJI: J367.434G
ATOM        30
            1   C1x C    19.6700  -23.3100
            2   C1x C    19.6700  -24.7100
            3   C2y C    20.8600  -25.4100
            4   C1y C    22.1200  -24.7100
            5   C1z C    22.1200  -23.3100
            6   C1x C    20.8600  -22.6100
            7   C1x C    23.4500  -25.1300
            8   C1x C    24.2200  -24.0100
            9   C1y C    23.4500  -22.8900
            10  C1a C    22.1200  -21.9100
            11  C2b C    20.8600  -26.8100
            12  C2b C    19.6700  -27.5100
            13  C2y C    19.6700  -28.9100
            14  C1x C    18.4800  -29.6100
            15  C1y C    18.4800  -31.0100
            16  C1x C    19.6700  -31.7100
            17  C1y C    20.8600  -31.0100
            18  C2y C    20.8600  -29.6100
            19  C2a C    22.0500  -28.9100
            20  O1a O    17.2900  -31.7100
            21  O1a O    22.0500  -31.7100
            22  C1c C    23.8700  -21.5600
            23  C2b C    25.2700  -21.5600
            24  C1a C    23.0300  -20.4400
            25  C2b C    25.9700  -20.3700
            26  C1c C    27.3700  -20.3700
            27  O1a O    28.0700  -21.5600
            28  C1y C    28.0700  -19.1800
            29  C1x C    29.2817  -18.4787
            30  C1x C    28.0797  -17.7994
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 2
            28   25  26 1
            29   26  27 1 #Down
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  28 1
///
ENTRY       D01126                      Drug
NAME        Arginine hydrochloride (USP);
            L-Arginine hydrochloride (JP18);
            R-gene (TN)
FORMULA     C6H14N4O2. HCl
EXACT_MASS  210.0884
MOL_WEIGHT  210.6619
REMARK      Therapeutic category: 3999 7223
            ATC code: B05XB01
            Chemical structure group: DG00189
            Product (DG00189): D01126<JP/US>
            Product (mixture): D02397<JP> D08754<JP> D12136<JP>
EFFICACY    Antihyperammonemic, Diagnostic agent
DBLINKS     CAS: 1119-34-2
            PubChem: 7848189
            ChEBI: 31235
            LigandBox: D01126
            NIKKAJI: J237.178B
ATOM        13
            1   N1a N    32.1300  -16.7300
            2   C2c C    30.9400  -16.0300
            3   N1b N    29.7500  -16.7300
            4   C1b C    28.4900  -16.0300
            5   C1b C    27.3000  -16.7300
            6   C1b C    26.1100  -16.0300
            7   C1c C    24.9200  -16.7300
            8   C6a C    23.6600  -16.0300
            9   O6a O    22.4700  -16.7300
            10  N2a N    30.9400  -14.5600
            11  N1a N    24.9200  -18.1300
            12  O6a O    23.6600  -14.5600
            13  X   Cl   35.7700  -16.1000
BOND        11
            1     2   3 1
            2     6   7 1
            3     7   8 1
            4     3   4 1
            5     8   9 1
            6     1   2 1
            7     2  10 2
            8     4   5 1
            9     7  11 1 #Down
            10    8  12 2
            11    5   6 1
///
ENTRY       D01127            Mixture   Drug
NAME        Sulfatolamide (JAN/INN)
FORMULA     C7H9N3O2S2. C7H10N2O2S
EXACT_MASS  417.0599
MOL_WEIGHT  417.5268
COMPONENT   Mafenide [DR:D02351], Sulfathiourea [DR:D07239]
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
REMARK      ATC code: G01AE01
EFFICACY    Antibacterial
COMMENT     Sulfonamide
INTERACTION  
DBLINKS     CAS: 1161-88-2
            PubChem: 7848190
            ChEBI: 32165
            LigandBox: D01127
            NIKKAJI: J244.827K
ATOM        26
            1   C8y C    13.5100  -16.2400
            2   C8x C    12.3200  -15.6100
            3   C8x C    13.5100  -17.6400
            4   S4a S    14.7000  -15.6100
            5   C8x C    11.2000  -16.2400
            6   C8x C    12.3200  -18.2700
            7   O3c O    13.9300  -14.3500
            8   O3c O    16.0300  -14.8400
            9   N1a N    15.5400  -17.0800
            10  C8y C    11.2000  -17.5700
            11  C1b C    10.0100  -18.2700
            12  N1a N     8.8900  -17.5700
            13  C8y C    23.5900  -16.1700
            14  S4a S    24.7800  -15.4700
            15  C8x C    23.5900  -17.5700
            16  C8x C    22.3300  -15.4700
            17  N1b N    25.9700  -16.1700
            18  O3c O    25.7600  -14.4900
            19  O3c O    23.8000  -14.4900
            20  C8x C    22.3300  -18.2700
            21  C8x C    21.1400  -16.1700
            22  C8y C    21.1400  -17.5700
            23  N1a N    19.8800  -18.2700
            24  C2c C    27.1600  -15.4700
            25  N1a N    28.4200  -16.1700
            26  S0  S    27.1600  -14.0700
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12    6  10 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   15  20 2
            20   16  21 1
            21   20  22 1
            22   22  23 1
            23   21  22 2
            24   17  24 1
            25   24  25 1
            26   24  26 2
///
ENTRY       D01128                      Drug
NAME        Ramatroban (JAN/INN);
            Baynas (TN)
FORMULA     C21H21FN2O4S
EXACT_MASS  416.1206
MOL_WEIGHT  416.4658
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
REMARK      Therapeutic category: 4490
            Product: D01128<JP>
EFFICACY    Antiallergic, Antiasthmatic, Anti-inflammatory, Thromboxane A2 (TXA2) receptor antagonist, Prostaglandin D receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
            PTGDR [HSA:5729] [KO:K04332]
INTERACTION  
DBLINKS     CAS: 116649-85-5
            PubChem: 7848191
            ChEBI: 32087
            PDB-CCD: A8X
            LigandBox: D01128
            NIKKAJI: J388.276D
ATOM        29
            1   C1b C    29.1759  -17.4458
            2   C1b C    30.5733  -17.4458
            3   N4y N    28.4773  -18.6560
            4   C6a C    31.2719  -16.2357
            5   C1y C    24.7942  -20.6074
            6   C1x C    24.7937  -19.2163
            7   C1x C    25.9979  -18.5205
            8   C8y C    27.2029  -19.2155
            9   C8y C    27.2034  -20.6064
            10  C1x C    25.9990  -21.3023
            11  C8x C    29.3958  -22.1157
            12  C8x C    30.7989  -19.6999
            13  C8x C    31.4942  -20.9119
            14  C8x C    30.7957  -22.1180
            15  C8y C    29.4053  -19.6940
            16  C8y C    28.7034  -20.8972
            17  N1b N    23.5843  -21.3064
            18  S4a S    22.3740  -20.6082
            19  C8y C    21.1640  -21.3074
            20  C8x C    19.9601  -20.6089
            21  C8x C    18.7502  -21.3081
            22  C8y C    18.7507  -22.7054
            23  C8x C    19.9611  -23.4036
            24  C8x C    21.1709  -22.7044
            25  X   F    17.5409  -23.4044
            26  O6a O    32.6693  -16.2357
            27  O6a O    30.5733  -15.0255
            28  O3c O    21.1616  -19.9082
            29  O3c O    23.5864  -19.9082
BOND        32
            1     5   6 1
            2     6   7 1
            3    15  16 1
            4    16   9 1
            5     8   3 1
            6     3  15 1
            7     7   8 1
            8     5  17 1 #Down
            9     8   9 2
            10   17  18 1
            11    9  10 1
            12   18  19 1
            13   10   5 1
            14    1   2 1
            15    2   4 1
            16    1   3 1
            17   11  16 2
            18   15  12 2
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  19 1
            25   12  13 1
            26   22  25 1
            27   13  14 2
            28    4  26 1
            29   14  11 1
            30    4  27 2
            31   18  28 2
            32   18  29 2
///
ENTRY       D01129                      Drug
NAME        Doramectin (JAN/USAN/INN)
FORMULA     C50H74O14
EXACT_MASS  898.5079
MOL_WEIGHT  899.1142
EFFICACY    Antiparasitic (veterinary)
COMMENT     Avermectin derivative
            veterinary medicine
DBLINKS     CAS: 117704-25-3
            PubChem: 7848192
            ChEBI: 31516
            LigandBox: D01129
            NIKKAJI: J561.838J
ATOM        64
            1   C1z C    36.4207  -14.1306
            2   C1x C    36.4207  -15.5237
            3   O2x O    35.2377  -13.4437
            4   O2x O    37.6153  -14.8301
            5   C2x C    36.4207  -12.7571
            6   C1y C    35.2121  -16.2105
            7   C1y C    34.0293  -14.1247
            8   C1y C    38.8809  -14.1434
            9   C2x C    37.6153  -12.0702
            10  C1x C    34.0165  -15.4981
            11  O7x O    35.1924  -17.5841
            12  C1x C    32.8333  -13.4251
            13  C1y C    38.8237  -12.7571
            14  C1y C    40.0194  -14.8301
            15  C7x C    33.9839  -18.2523
            16  C2x C    31.6249  -14.1119
            17  C1a C    40.0194  -12.0702
            18  C1x C    41.2153  -14.1434
            19  C1x C    40.0194  -16.2233
            20  C1y C    33.9839  -19.6258
            21  C2y C    30.4292  -13.4251
            22  C1z C    32.8207  -20.2999
            23  C2x C    35.1669  -20.3126
            24  C1y C    29.2335  -14.1119
            25  C1a C    30.4292  -12.0319
            26  C1y C    32.8207  -21.6804
            27  C2y C    31.6249  -19.6001
            28  O1a O    32.8079  -18.9008
            29  C2y C    35.1669  -21.6804
            30  O2a O    28.0319  -13.4251
            31  C1y C    29.2335  -15.4981
            32  O2x O    30.4164  -21.6804
            33  C1y C    33.9839  -22.3543
            34  C1x C    30.4164  -20.2999
            35  C2x C    31.6249  -18.2523
            36  C1a C    36.3753  -22.3671
            37  C1y C    26.3894  -14.0395
            38  C2x C    30.4292  -16.1850
            39  C1a C    28.0319  -16.1978
            40  O1a O    33.9780  -23.7406
            41  C2x C    30.4292  -17.5585
            42  C1x C    25.1711  -13.3904
            43  O2x O    26.3747  -15.4235
            44  C1y C    23.9915  -14.1167
            45  C1y C    25.2530  -16.1726
            46  C1y C    24.0347  -15.5236
            47  O2a O    22.7681  -13.4649
            48  C1a C    25.3082  -17.5568
            49  O2a O    22.8551  -16.2500
            50  C1y C    22.8860  -17.5487
            51  C1x C    21.6831  -18.2793
            52  O2x O    24.1209  -18.2845
            53  C1y C    21.7309  -19.6622
            54  C1y C    24.1172  -19.6030
            55  C1y C    22.9373  -20.3308
            56  O2a O    20.5445  -20.3789
            57  C1a C    25.3269  -20.2526
            58  O1a O    22.9724  -21.6925
            59  C1a C    19.3523  -19.6638
            60  C1x C    41.2255  -16.9130
            61  C1x C    42.4248  -16.2233
            62  C1x C    42.4248  -14.8301
            63  O6a O    33.2204  -17.0644
            64  C1a C    21.5787  -14.2068
BOND        71
            1     1   4 1 #Down
            2     1   5 1 #Up
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 2
            7     6  10 1
            8     6  11 1 #Up
            9     7  12 1
            10    8  13 1
            11    8  14 1 #Up
            12   11  15 1
            13   12  16 1
            14   13  17 1 #Down
            15   14  18 1
            16   14  19 1
            17   20  15 1 #Down
            18   16  21 2
            19   18  62 1
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Down
            27   23  29 2
            28   24  30 1 #Down
            29   24  31 1
            30   26  32 1
            31   26  33 1
            32   27  34 1
            33   27  35 2
            34   29  36 1
            35   37  30 1 #Down
            36   31  38 1
            37   31  39 1 #Down
            38   33  40 1 #Up
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   42  44 1
            43   43  45 1
            44   44  46 1
            45   44  47 1 #Up
            46   45  48 1 #Up
            47   46  49 1 #Down
            48   50  49 1 #Down
            49   50  51 1
            50   50  52 1
            51   51  53 1
            52   52  54 1
            53   53  55 1
            54   53  56 1
            55   54  57 1 #Up
            56   55  58 1 #Down
            57   56  59 1
            58    7  10 1
            59    9  13 1
            60   29  33 1
            61   32  34 1
            62   38  41 2
            63   45  46 1
            64   54  55 1
            65   19  60 1
            66    1   2 1
            67   60  61 1
            68    1   3 1
            69   61  62 1
            70   15  63 2
            71   47  64 1
///
ENTRY       D01130                      Drug
NAME        Thiethylperazine maleate (JAN/USP);
            Norzine (TN)
FORMULA     C22H29N3S2. (C4H4O4)2
EXACT_MASS  631.2022
MOL_WEIGHT  631.7601
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: R06AD03
            Chemical structure group: DG01102
EFFICACY    Anti-emetic, Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1179-69-7
            PubChem: 7848193
            ChEBI: 32216
            LigandBox: D01130
            NIKKAJI: J473.072K
ATOM        43
            1   C6a C    40.5832  -20.1140
            2   C2b C    39.9323  -18.9911
            3   O6a O    39.9382  -21.3127
            4   O6a O    41.8853  -20.1079
            5   C2b C    38.2335  -18.9970
            6   C6a C    37.5885  -20.1258
            7   O6a O    36.2863  -20.1258
            8   O6a O    38.2454  -21.2486
            9   C8y C    23.6600  -21.2800
            10  N1y N    24.8500  -20.5100
            11  C8y C    23.6600  -22.6100
            12  C8x C    22.4000  -20.5100
            13  C8y C    26.0400  -21.2800
            14  S2x S    24.8500  -23.3800
            15  C8x C    22.4000  -23.3800
            16  C8x C    21.2100  -21.2800
            17  C8y C    26.0400  -22.6100
            18  C8x C    27.3000  -20.5100
            19  C8x C    21.2100  -22.6100
            20  C8x C    27.3000  -23.3800
            21  C8y C    28.4900  -21.2800
            22  C8x C    28.4900  -22.6100
            23  S2a S    29.6800  -20.5800
            24  C1b C    30.9400  -21.2800
            25  C1a C    32.1300  -20.5800
            26  C1b C    24.8500  -19.1100
            27  C1b C    26.1100  -18.4100
            28  C1b C    27.3000  -19.1100
            29  N1y N    28.4900  -18.4100
            30  C1x C    29.6800  -19.0400
            31  C1x C    30.8700  -18.3400
            32  N1y N    30.8700  -16.9400
            33  C1x C    29.6800  -16.3100
            34  C1x C    28.4900  -17.0100
            35  C1a C    32.1300  -16.2400
            36  C6a C    40.5832  -20.1140
            37  C2b C    39.9323  -18.9911
            38  C2b C    38.2335  -18.9970
            39  C6a C    37.5885  -20.1258
            40  O6a O    36.2863  -20.1258
            41  O6a O    38.2454  -21.2486
            42  O6a O    39.9382  -21.3127
            43  O6a O    41.8853  -20.1079
BOND        44
            1     9  10 1
            2     9  11 2
            3     9  12 1
            4    10  13 1
            5    11  14 1
            6    11  15 1
            7    12  16 2
            8    13  17 2
            9    13  18 1
            10   15  19 2
            11   17  20 1
            12   18  21 2
            13   20  22 2
            14   14  17 1
            15   16  19 1
            16   21  22 1
            17   21  23 1
            18   23  24 1
            19   24  25 1
            20   10  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   29  30 1
            25   30  31 1
            26   31  32 1
            27   32  33 1
            28   33  34 1
            29   29  34 1
            30   32  35 1
            31    6   7 1
            32    6   8 2
            33    1   2 1
            34    1   3 1
            35    1   4 2
            36    2   5 2
            37    5   6 1
            38   39  40 1
            39   39  41 2
            40   36  37 1
            41   36  42 1
            42   36  43 2
            43   37  38 2
            44   38  39 1
BRACKET     1    34.5800  -21.9800   34.5800  -18.4100
            1    42.9100  -18.4100   42.9100  -21.9800
            1  2
  ORIGINAL  1    1   2   5   6   7   8   3   4
  REPEAT    1   36  37  38  39  40  41  42  43
///
ENTRY       D01131                      Drug
NAME        Lafutidine (JP18/INN);
            Protecadin (TN)
FORMULA     C22H29N3O4S
EXACT_MASS  431.1879
MOL_WEIGHT  431.5484
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2325
            ATC code: A02BA08
            Product: D01131<JP>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 118288-08-7
            PubChem: 7848194
            ChEBI: 31759
            LigandBox: D01131
            NIKKAJI: J485.641D
ATOM        30
            1   C1x C    11.2700  -29.7500
            2   C1x C    11.2700  -31.1500
            3   C1x C    12.4600  -31.8500
            4   N1y N    13.7200  -31.1500
            5   C1x C    13.7200  -29.7500
            6   C1x C    12.4600  -29.0500
            7   C1b C    14.9100  -31.8500
            8   C8y C    16.1000  -31.1500
            9   C8x C    17.2900  -31.8500
            10  C8y C    18.5500  -31.1500
            11  N5x N    18.5500  -29.7500
            12  C8x C    17.3600  -29.0500
            13  C8x C    16.1000  -29.7500
            14  O2a O    19.7400  -31.8500
            15  C1b C    20.9300  -31.1500
            16  C2b C    22.1200  -31.8500
            17  C2b C    23.5200  -31.8500
            18  C1b C    24.7100  -31.1500
            19  N1b N    25.9000  -31.8500
            20  C5a C    27.0900  -31.1500
            21  C1b C    28.2800  -31.8500
            22  S4a S    29.4700  -31.1500
            23  C1b C    30.6600  -31.8500
            24  C8y C    31.8500  -31.1500
            25  O3c O    29.4700  -29.7500
            26  O5a O    27.0900  -29.7500
            27  C8x C    32.2700  -29.8200
            28  O2x O    32.9700  -31.9900
            29  C8x C    34.0900  -31.1500
            30  C8x C    33.6700  -29.8200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   18  19 1
            20   18  17 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   22  25 2
            27   20  26 2
            28   27  24 2
            29   24  28 1
            30   28  29 1
            31   29  30 2
            32   27  30 1
///
ENTRY       D01132                      Drug
NAME        Tazarotene (JAN/USAN/INN);
            Avage (TN);
            Fabior (TN);
            Tazorac (TN)
FORMULA     C21H21NO2S
EXACT_MASS  351.1293
MOL_WEIGHT  351.4619
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Same as: C12531
            ATC code: D05AX05
            Product: D01132<US>
            Product (mixture): D11932<US>
EFFICACY    Anti-acne, Antipsoriatic, Keratolytic, Retinoic acid receptor (RAR) agonist
  DISEASE   Plaque psoriasis [DS:H01656]
            Acne vulgaris [DS:H01445]
COMMENT     Active form of prodrug: Tazarotenic acid [CPD:C21518]
            Carotenoid derivative
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
            NR2B2 (RXRB) [HSA:6257] [KO:K08525]
DBLINKS     CAS: 118292-40-3
            PubChem: 7848195
            ChEBI: 32184
            LigandBox: D01132
ATOM        25
            1   C8y C    26.8694  -16.3717
            2   C8x C    28.0726  -17.0781
            3   C8x C    29.2881  -16.3833
            4   C8y C    29.2941  -14.9831
            5   C8x C    28.0845  -14.2777
            6   N5x N    26.8689  -14.9727
            7   C7a C    30.5096  -14.2881
            8   O7a O    31.7192  -14.9934
            9   O6a O    30.5157  -12.8879
            10  C1b C    32.9349  -14.2984
            11  C1a C    34.1445  -15.0038
            12  C1x C    18.3938  -18.4674
            13  C1x C    18.3938  -19.8676
            14  S2x S    19.6093  -20.5677
            15  C1z C    19.6093  -17.7673
            16  C8y C    20.8177  -18.4674
            17  C8y C    20.8116  -19.8676
            18  C8x C    22.0212  -20.5728
            19  C8x C    23.2369  -19.8780
            20  C8y C    23.2428  -18.4778
            21  C8x C    22.0332  -17.7724
            22  C1a C    20.5930  -16.7702
            23  C1a C    18.6059  -16.7702
            24  C3b C    24.4584  -17.7830
            25  C3b C    25.6634  -17.0742
BOND        27
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   13  14 1
            12   14  17 1
            13   16  15 1
            14   15  12 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21   15  22 1
            22   12  13 1
            23   15  23 1
            24   20  24 1
            25    1   2 2
            26   24  25 3
            27   25   1 1
///
ENTRY       D01133                      Drug
NAME        Pimobendan (JAN/USAN/INN);
            Acardi (TN)
FORMULA     C19H18N4O2
EXACT_MASS  334.143
MOL_WEIGHT  334.3718
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01758  Pimobendan type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01758  Pimobendan type cardiotonic
REMARK      Therapeutic category: 2119
            Product: D01133<JP>
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Calcium sensitizer
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 74150-27-9
            PubChem: 7848196
            ChEBI: 32003
            LigandBox: D01133
            NIKKAJI: J34.390K
ATOM        25
            1   C8x C    22.8226  -19.5081
            2   C8y C    21.6142  -18.8080
            3   C8x C    21.6142  -17.4079
            4   C8x C    22.8226  -16.7079
            5   C8y C    24.0381  -18.8080
            6   C8y C    24.0413  -17.4074
            7   N4x N    25.3744  -16.9777
            8   C8y C    26.1948  -18.1127
            9   N5x N    25.3691  -19.2439
            10  C2y C    20.4011  -19.5071
            11  C8y C    27.5949  -18.1160
            12  C8x C    28.2973  -16.9061
            13  C8x C    29.6975  -16.9095
            14  C8y C    30.3946  -18.1236
            15  C8x C    29.6917  -19.3345
            16  C8x C    28.2916  -19.3313
            17  O2a O    31.7948  -18.1270
            18  C1a C    32.4919  -19.3411
            19  N2x N    20.4027  -20.9004
            20  N1x N    19.1896  -21.5996
            21  C5x C    17.9775  -20.8987
            22  C1x C    17.9785  -19.4986
            23  C1y C    19.1916  -18.7994
            24  O5x O    16.7644  -21.5978
            25  C1a C    19.1962  -17.3993
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     5   6 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  16 1
            10   16  11 2
            11    6   7 1
            12   14  17 1
            13    7   8 1
            14   17  18 1
            15    8   9 2
            16    9   5 1
            17    4   6 1
            18    2  10 1
            19   10  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  10 1
            25    8  11 1
            26   21  24 2
            27    5   1 1
            28   23  25 1
///
ENTRY       D01134                      Drug
NAME        Epristeride (JAN/USAN/INN)
FORMULA     C25H37NO3
EXACT_MASS  399.2773
MOL_WEIGHT  399.5662
EFFICACY    Urological agent, 5alpha-Reductase inhibitor
COMMENT     Treatment of benign prostatic hyperplasia and acne vulgaris
TARGET      SRD5A1 [HSA:6715] [KO:K12343]
            SRD5A2 [HSA:6716] [KO:K12344]
DBLINKS     CAS: 119169-78-7
            PubChem: 7848197
            ChEBI: 31552
            LigandBox: D01134
            NIKKAJI: J274.922J
ATOM        29
            1   C1x C    17.6443  -17.9490
            2   C2y C    17.6443  -19.3228
            3   C2x C    18.8369  -20.0097
            4   C1x C    18.8369  -17.2622
            5   C1z C    20.0225  -17.9490
            6   C2y C    20.0166  -19.3228
            7   C2x C    21.2034  -20.0148
            8   C1x C    22.3960  -19.3329
            9   C1y C    21.2152  -17.2673
            10  C1y C    22.3961  -17.9622
            11  C1x C    22.4186  -15.2219
            12  C1x C    21.2264  -15.8972
            13  C1z C    23.5995  -15.9166
            14  C1y C    23.5830  -17.2826
            15  C1x C    25.9489  -17.3113
            16  C1x C    25.9655  -15.9454
            17  C1y C    24.7908  -15.2480
            18  C5a C    24.8074  -13.8743
            19  N1b N    26.0053  -13.2019
            20  O5a O    23.6262  -13.1731
            21  C1d C    27.1866  -13.9032
            22  C1a C    26.4904  -15.0837
            23  C1a C    27.8641  -12.7038
            24  C1a C    28.3707  -14.5841
            25  C6a C    16.4551  -20.0103
            26  O6a O    15.2650  -19.3241
            27  O6a O    16.4557  -21.3841
            28  C1a C    23.5904  -14.5425
            29  C1a C    20.0103  -16.5753
BOND        32
            1     7   8 1
            2    13  14 1
            3    15  16 1
            4    16  17 1
            5    17  13 1
            6    14  15 1
            7     8  10 1
            8    17  18 1 #Up
            9     9   5 1
            10   18  19 1
            11    5   4 1
            12   18  20 2
            13    4   1 1
            14   19  21 1
            15   21  22 1
            16    1   2 1
            17   21  23 1
            18    9  10 1
            19   21  24 1
            20   10  14 1
            21    2  25 1
            22   13  11 1
            23   25  26 1
            24   11  12 1
            25   25  27 2
            26   12   9 1
            27    2   3 2
            28    3   6 1
            29    5   6 1
            30   13  28 1 #Up
            31    6   7 2
            32    5  29 1 #Up
///
ENTRY       D01135                      Drug
NAME        Efloxate (JAN/INN)
FORMULA     C19H16O5
EXACT_MASS  324.0998
MOL_WEIGHT  324.3273
REMARK      ATC code: C01DX13
EFFICACY    Vasodilator
DBLINKS     CAS: 119-41-5
            PubChem: 7848198
            ChEBI: 31531
            LigandBox: D01135
            NIKKAJI: J2.479A
ATOM        24
            1   C8y C    29.4845  -15.0670
            2   C8x C    29.4845  -16.4675
            3   C8x C    30.7002  -17.1677
            4   C8x C    30.7002  -14.3668
            5   C8y C    31.9089  -15.0670
            6   C8y C    31.9029  -16.4675
            7   C8y C    33.1128  -17.1730
            8   C8x C    34.3285  -16.4779
            9   C8y C    34.3345  -15.0774
            10  O2x O    33.1247  -14.3721
            11  C8y C    35.5503  -14.3824
            12  C8x C    36.7565  -15.0911
            13  C8x C    38.0423  -14.3960
            14  C8x C    37.9783  -12.9955
            15  C8x C    36.7684  -12.2902
            16  C8x C    35.5526  -12.9852
            17  O5x O    33.1068  -18.5735
            18  O2a O    28.2719  -14.3663
            19  C1b C    27.0588  -15.0659
            20  C7a C    25.8463  -14.3649
            21  O7a O    24.6331  -15.0647
            22  O6a O    25.8470  -12.9645
            23  C1b C    23.4207  -14.3638
            24  C1a C    22.2074  -15.0633
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     4   1 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16  11 1
            12    5   6 1
            13    7  17 2
            14    6   7 1
            15    1  18 1
            16    7   8 1
            17   18  19 1
            18    8   9 2
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22   10   5 1
            23   20  22 2
            24   21  23 1
            25    9  11 1
            26   23  24 1
///
ENTRY       D01136                      Drug
NAME        Tranexamic acid (JP18/USP/INN);
            Cyklokapron (TN);
            Rikavarin (TN);
            Transamin (TN)
FORMULA     C8H15NO2
EXACT_MASS  157.1103
MOL_WEIGHT  157.2102
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01540  Plasmin inhibitor
REMARK      Same as: C12535
            Therapeutic category: 3327 4490
            ATC code: B02AA02
            Product: D01136<JP/US>
EFFICACY    Antifibrinolytic, Anti-inflammatory, Plasmin inhibitor
  DISEASE   Hemophilia [DS:H00219]
TARGET      PLG [HSA:5340] [KO:K01315]
INTERACTION  
DBLINKS     CAS: 1197-18-8
            PubChem: 7848199
            ChEBI: 48669
            PDB-CCD: AMH
            LigandBox: D01136
            NIKKAJI: J3.664A
ATOM        11
            1   C1x C    23.7617  -17.2548
            2   C1x C    23.7617  -18.6550
            3   C1y C    24.9772  -19.3552
            4   C1x C    26.1856  -18.6550
            5   C1x C    26.1856  -17.2548
            6   C1y C    24.9772  -16.5547
            7   C6a C    24.9789  -15.1545
            8   O6a O    26.1924  -14.4560
            9   O6a O    23.7673  -14.4529
            10  C1b C    24.9789  -20.7554
            11  N1a N    26.1924  -21.4540
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1
            4     1   2 1
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 1
            9     3  10 1 #Down
            10    4   5 1
            11   10  11 1
///
ENTRY       D01137                      Drug
NAME        Gadoteridol (JAN/USP/INN);
            ProHance (TN)
FORMULA     C17H29N4O7. Gd
EXACT_MASS  559.1277
MOL_WEIGHT  558.6848
REMARK      Therapeutic category: 7290
            ATC code: V08CA04
            Product: D01137<JP/US>
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 120066-54-8
            PubChem: 7848200
            ChEBI: 31643
            LigandBox: D01137
ATOM        29
            1   O6a O    18.9655  -17.3101 #-
            2   C6a C    19.6588  -18.5201
            3   C1b C    21.0534  -18.5247
            4   N1y N    21.7545  -17.3191
            5   C1b C    25.2441  -18.5413
            6   C1c C    26.6450  -18.5413
            7   O1a O    27.3455  -17.3280
            8   N1y N    24.5436  -17.3280
            9   N1y N    21.7545  -14.5172
            10  C1b C    21.0540  -13.3038
            11  C6a C    19.6531  -13.3038
            12  O6a O    18.9526  -14.5172 #-
            13  O6a O    27.3656  -14.5243 #-
            14  C6a C    26.6651  -13.3110
            15  C1b C    25.2641  -13.3110
            16  N1y N    24.5636  -14.5243
            17  C1x C    25.7605  -16.6338
            18  C1x C    25.7674  -15.2328
            19  C1x C    22.4479  -18.5291
            20  C1x C    23.8424  -18.5335
            21  C1x C    20.5383  -15.2177
            22  C1x C    20.5383  -16.6186
            23  C1x C    23.8560  -13.3038
            24  C1x C    22.4550  -13.3038
            25  O6a O    27.3656  -12.0976
            26  C1a C    27.3455  -19.7546
            27  O6a O    18.9544  -19.7312
            28  O6a O    18.9526  -12.0907
            29  Z   Gd   30.7407  -16.1550 #3+
BOND        28
            1    15  16 1
            2     3   4 1
            3     8  17 1
            4    17  18 1
            5    18  16 1
            6     1   2 1
            7     4  19 1
            8    19  20 1
            9    20   8 1
            10    9  10 1
            11   10  11 1
            12   21  22 1
            13   22   4 1
            14    9  21 1
            15   11  12 1
            16    2   3 1
            17   16  23 1
            18   23  24 1
            19   24   9 1
            20    5   6 1
            21   14  25 2
            22    6   7 1
            23    6  26 1
            24    8   5 1
            25    2  27 2
            26   13  14 1
            27   11  28 2
            28   14  15 1
///
ENTRY       D01138                      Drug
NAME        Benzyl benzoate (JP18/USP);
            Benylate (TN)
FORMULA     C14H12O2
EXACT_MASS  212.0837
MOL_WEIGHT  212.2439
REMARK      Same as: C12537
            ATC code: P03AX01
EFFICACY    Ectoparasiticide
DBLINKS     CAS: 120-51-4
            PubChem: 7848201
            ChEBI: 41237
            PDB-CCD: BZM
            LigandBox: D01138
            NIKKAJI: J5.327I
ATOM        16
            1   C8x C    16.3552  -17.3989
            2   C8x C    16.3552  -18.8027
            3   C8x C    17.5738  -19.5046
            4   C8x C    18.7853  -18.8027
            5   C8y C    18.7853  -17.3989
            6   C8x C    17.5738  -16.6970
            7   C7a C    19.9922  -16.6970
            8   O7a O    21.2046  -17.3919
            9   C1b C    22.4170  -16.6900
            10  C8y C    23.6293  -17.3848
            11  C8x C    23.6337  -18.7821
            12  C8x C    24.8461  -19.4768
            13  C8x C    26.0540  -18.7744
            14  C8x C    26.0494  -17.3771
            15  C8x C    24.8371  -16.6822
            16  O6a O    19.9876  -15.2932
BOND        17
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     5   6 2
            8     6   1 1
            9     5   7 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    1   2 2
            17    7  16 2
///
ENTRY       D01139                      Drug
NAME        Ammonium chloride (JAN/USP);
            Conclyte-A (TN)
FORMULA     Cl. NH4
EXACT_MASS  53.0032
MOL_WEIGHT  53.4915
REMARK      Same as: C12538
            Therapeutic category: 3319
            ATC code: B05XA04 G04BA01
            Product: D01139<JP>
            Product (mixture): D04338<JP>
EFFICACY    Replenisher (electrolyte)
INTERACTION  
DBLINKS     CAS: 12125-02-9
            PubChem: 7848202
            ChEBI: 31206
            NIKKAJI: J43.634H
ATOM        2
            1   N0  N    20.4533  -16.9625 #+
            2   X   Cl   23.6742  -16.9625 #-
BOND        0
///
ENTRY       D01140                      Drug
NAME        Benzethonium chloride (JP18/USP/INN);
            Hyamine (TN);
            Microklenz (TN);
            Neostelin green (TN)
FORMULA     C27H42NO2. Cl
EXACT_MASS  447.2904
MOL_WEIGHT  448.0809
REMARK      Same as: C12539
            Therapeutic category: 2616 2790 7324
            ATC code: D08AJ08 R02AA09
            Product: D01140<JP>
EFFICACY    Anti-infective (topical), Pharmaceutic aid (preservative)
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 121-54-0
            PubChem: 7848203
            ChEBI: 31264
            LigandBox: D01140
            NIKKAJI: J257.095E
ATOM        31
            1   C8x C    16.8000  -10.1500
            2   C8y C    16.8000  -11.5500
            3   C8x C    18.0124  -12.2500
            4   C8x C    19.2249  -11.5500
            5   C8y C    19.2249  -10.1500
            6   C8x C    18.0124   -9.4500
            7   C1d C    15.5876  -12.2500
            8   O2a O    20.4560   -9.4390
            9   C1b C    21.6612  -10.1347
            10  C1b C    22.8435   -9.4519
            11  O2a O    24.0375  -10.1412
            12  C1b C    25.2254   -9.4552
            13  C1b C    26.4165  -10.1429
            14  N1d N    27.6059   -9.4561 #+
            15  C1b C    14.3751  -13.0200
            16  C1a C    14.8934  -11.0473
            17  C1a C    16.2930  -13.4721
            18  C1d C    14.3750  -14.4198
            19  C1a C    14.3750  -15.8198
            20  C1a C    12.9500  -14.4197
            21  C1a C    15.7500  -14.4198
            22  C1b C    28.7962  -10.1434
            23  C8y C    29.9861   -9.4563
            24  C8x C    31.1762  -10.1435
            25  C8x C    32.3886   -9.4435
            26  C8x C    32.3887   -8.0435
            27  C8x C    31.1985   -7.3563
            28  C8x C    29.9861   -8.0563
            29  C1a C    27.6060   -8.0502
            30  C1a C    27.6059  -10.8561
            31  X   Cl   27.4400  -12.7400 #-
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  15 1
            16    7  16 1
            17    7  17 1
            18   15  18 1
            19   18  19 1
            20   18  20 1
            21   18  21 1
            22   14  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   14  29 1
            31   14  30 1
///
ENTRY       D01141                      Drug
NAME        Sulfamonomethoxine (JAN/USAN/INN);
            Daimeton (TN)
FORMULA     C11H12N4O3S
EXACT_MASS  280.063
MOL_WEIGHT  280.303
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      Same as: C12540
            Chemical structure group: DG01204
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 1220-83-3
            PubChem: 7848204
            ChEBI: 32164
            PDB-CCD: K4Y
            LigandBox: D01141
            NIKKAJI: J4.537C
ATOM        19
            1   C8x C    13.7900  -16.5200
            2   C8y C    13.7900  -17.9200
            3   C8x C    15.0500  -18.6200
            4   C8x C    16.2400  -17.9200
            5   C8y C    16.2400  -16.5200
            6   C8x C    15.0500  -15.8200
            7   N1a N    12.6000  -18.6200
            8   S4a S    17.4300  -15.8200
            9   N1b N    18.6200  -16.5200
            10  C8y C    19.8800  -15.8200
            11  C8x C    21.0700  -16.5200
            12  C8y C    22.2600  -15.8200
            13  N5x N    22.2600  -14.4200
            14  C8x C    21.0700  -13.7200
            15  N5x N    19.8800  -14.4200
            16  O2a O    23.5200  -16.5200
            17  O3c O    18.4100  -14.8400
            18  O3c O    16.4500  -14.8400
            19  C1a C    24.7100  -15.8200
BOND        20
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   12  16 1
            15    5   8 1
            16    8  17 2
            17    2   3 1
            18    8  18 2
            19    8   9 1
            20   16  19 1
///
ENTRY       D01142                      Drug
NAME        Sulfadimethoxine (JAN/USP);
            Abcid (TN);
            Agribon (TN)
FORMULA     C12H14N4O4S
EXACT_MASS  310.0736
MOL_WEIGHT  310.329
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED01
            Chemical structure group: DG00600
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 122-11-2
            PubChem: 7848205
            ChEBI: 32161
            LigandBox: D01142
            NIKKAJI: J3.257C
ATOM        21
            1   C8x C    19.7400  -24.5700
            2   C8y C    19.7400  -25.9700
            3   C8x C    20.9300  -26.6700
            4   C8x C    22.1200  -25.9700
            5   C8y C    22.1200  -24.5700
            6   C8x C    20.9300  -23.8700
            7   N1a N    18.4800  -26.6700
            8   S4a S    23.3100  -23.8700
            9   N1b N    24.5700  -24.5700
            10  C8y C    25.7600  -23.8700
            11  C8x C    26.9500  -24.5700
            12  C8y C    28.2100  -23.8700
            13  N5x N    28.2100  -22.4700
            14  C8y C    26.9500  -21.7700
            15  N5x N    25.7600  -22.4700
            16  O3c O    24.3600  -22.8200
            17  O3c O    22.3300  -22.8200
            18  O2a O    29.4000  -24.5700
            19  C1a C    30.5900  -23.8700
            20  O2a O    26.9500  -20.3700
            21  C1a C    28.2100  -19.6700
BOND        22
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     2   7 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  10 1
            11    1   2 2
            12    8  16 2
            13    5   8 1
            14    8  17 2
            15    2   3 1
            16   12  18 1
            17    8   9 1
            18   18  19 1
            19    3   4 2
            20   14  20 1
            21    9  10 1
            22   20  21 1
///
ENTRY       D01143                      Drug
NAME        Isothipendyl hydrochloride (JAN);
            Andantol (TN)
FORMULA     C16H19N3S. HCl
EXACT_MASS  321.1066
MOL_WEIGHT  321.8681
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA22 R06AD09
            Chemical structure group: DG00389
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 1225-60-1
            PubChem: 7848206
            ChEBI: 31734
            LigandBox: D01143
            NIKKAJI: J349.700C
ATOM        21
            1   C8x C    17.7983  -18.1282
            2   C8x C    17.7983  -19.5298
            3   C8x C    19.0150  -20.2305
            4   C8x C    19.0150  -17.4275
            5   C8y C    20.2246  -18.1282
            6   C8y C    20.2184  -19.5298
            7   S2x S    21.4292  -20.2356
            8   N4y N    21.4412  -17.4326
            9   C8y C    22.6520  -18.1386
            10  C8y C    22.7092  -19.5364
            11  C8x C    23.8435  -20.2463
            12  C8x C    25.0604  -19.5583
            13  C8x C    25.0731  -18.1605
            14  N5x N    23.8688  -17.4506
            15  C1b C    21.4472  -16.0311
            16  C1c C    22.6639  -15.3356
            17  N1c N    22.6700  -13.9341
            18  C1a C    23.8746  -16.0414
            19  C1a C    23.8867  -13.2386
            20  C1a C    21.4592  -13.2282
            21  X   Cl   28.4228  -16.9956
BOND        22
            1     5   4 2
            2     4   1 1
            3     1   2 2
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    2   3 1
            11    8  15 1
            12    5   6 1
            13   15  16 1
            14    6   7 1
            15   16  17 1
            16    7  10 1
            17   16  18 1
            18    9   8 1
            19   17  19 1
            20    8   5 1
            21   17  20 1
            22    3   6 2
///
ENTRY       D01144                      Drug
NAME        Prulifloxacin (JAN/INN);
            Sword (TN)
FORMULA     C21H20FN3O6S
EXACT_MASS  461.1057
MOL_WEIGHT  461.4634
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 6241
            ATC code: J01MA17
            Product: D01144<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Active form of prodrug: Ulifloxacin [CPD:C14492]
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 123447-62-1
            PubChem: 7848207
            ChEBI: 32071
            LigandBox: D01144
            NIKKAJI: J727.137I
ATOM        32
            1   C8y C    26.6700  -19.5300
            2   C8y C    27.8600  -20.2300
            3   C8y C    25.4100  -20.2300
            4   C8y C    25.4100  -21.6300
            5   C8x C    24.2200  -22.4000
            6   C8y C    23.0300  -21.6300
            7   C8y C    23.0300  -20.2300
            8   C8x C    24.2200  -19.5300
            9   N1y N    21.7700  -22.4000
            10  C1x C    21.7700  -23.8000
            11  C1x C    20.5800  -24.5000
            12  C1x C    20.5800  -21.6300
            13  C1x C    19.3900  -22.4000
            14  N1y N    19.3900  -23.7300
            15  C1b C    18.1300  -24.4300
            16  C8y C    16.9400  -23.8000
            17  X   F    21.7700  -19.5300
            18  O5x O    26.6700  -18.1300
            19  N4y N    26.6700  -22.4000
            20  C8y C    27.8600  -21.6300
            21  S2x S    28.5600  -22.8900
            22  C1y C    27.3700  -23.5900
            23  C6a C    29.0500  -19.5300
            24  O6a O    29.0500  -18.1300
            25  O6a O    30.3100  -20.3000
            26  C1a C    27.0187  -24.9452
            27  O7x O    16.7427  -22.4140
            28  C8y C    15.3635  -22.1733
            29  O7x O    14.7084  -23.4106
            30  C8y C    15.6828  -24.4160
            31  O6a O    14.7478  -20.9168
            32  C1a C    15.4397  -25.8092
BOND        36
            1     5   6 2
            2    13  14 1
            3    14  15 1
            4    15  16 1
            5     6   7 1
            6     7   8 2
            7     8   3 1
            8     3   1 1
            9     6   9 1
            10    1   2 1
            11    2  20 2
            12    7  17 1
            13   19   4 1
            14    1  18 2
            15    9  10 1
            16   10  11 1
            17   11  14 1
            18   13  12 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  19 1
            23   12   9 1
            24    2  23 1
            25    3   4 2
            26   23  24 2
            27    4   5 1
            28   23  25 1
            29   22  26 1 #Down
            30   16  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   16  30 2
            35   28  31 2
            36   30  32 1
///
ENTRY       D01145                      Drug
NAME        Azelnidipine (JP18/INN);
            Calblock (TN)
FORMULA     C33H34N4O6
EXACT_MASS  582.2478
MOL_WEIGHT  582.6463
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            Product: D01145<JP>
            Product (mixture): D09594<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 123524-52-7
            PubChem: 7848208
            ChEBI: 31247
            LigandBox: D01145
            NIKKAJI: J429.875F
ATOM        43
            1   C1c C    30.2706  -18.7179
            2   C8y C    30.2638  -20.1079
            3   C8y C    31.4780  -18.0290
            4   N1y N    29.0705  -18.0169
            5   C1y C    27.6806  -16.6268
            6   C1x C    27.6806  -18.0169
            7   C1x C    29.0705  -16.6268
            8   C2y C    21.6713  -14.5489
            9   C2y C    21.6713  -15.9390
            10  C1y C    22.8779  -16.6340
            11  C2y C    24.0775  -15.9390
            12  C2y C    24.0775  -14.5489
            13  N1x N    22.8779  -13.8540
            14  C8y C    22.8798  -18.0240
            15  C8x C    21.6831  -18.7156
            16  C8x C    21.6848  -20.1055
            17  C8x C    22.8894  -20.7990
            18  C8y C    24.0924  -20.1025
            19  C8x C    24.0905  -18.7125
            20  C7a C    20.4708  -16.6340
            21  O7a O    19.2704  -15.9390
            22  C1c C    18.0699  -16.6340
            23  C1a C    16.8695  -15.9390
            24  O6a O    20.4708  -18.0240
            25  C1a C    18.0699  -18.0240
            26  C1a C    20.4680  -13.8533
            27  N1a N    25.2818  -13.8549
            28  C7a C    25.2726  -16.6268
            29  O7a O    26.4731  -15.9319
            30  C8x C    32.6697  -18.7334
            31  C8x C    33.8770  -18.0445
            32  C8x C    33.8841  -16.6545
            33  C8x C    32.6838  -15.9535
            34  C8x C    31.4764  -16.6424
            35  N2b N    25.2968  -20.7959 #+
            36  O6a O    25.2743  -18.0169
            37  O3a O    25.2987  -22.1860 #-
            38  O3a O    26.8471  -19.6828
            39  C8x C    29.0380  -20.8078
            40  C8x C    29.0314  -22.2078
            41  C8x C    30.2404  -22.9136
            42  C8x C    31.4662  -22.2137
            43  C8x C    31.4728  -20.8137
BOND        47
            1    20  21 1
            2     8   9 2
            3    21  22 1
            4     9  10 1
            5    22  23 1
            6    10  11 1
            7    20  24 2
            8    11  12 2
            9    22  25 1
            10   12  13 1
            11    8  26 1
            12   13   8 1
            13   12  27 1
            14    4   7 1
            15   11  28 1
            16   10  14 1
            17   28  29 1
            18   29   5 1
            19    7   5 1
            20    1   4 1
            21    1   3 1
            22    1   2 1
            23    3  30 2
            24   30  31 1
            25   31  32 2
            26   32  33 1
            27   33  34 2
            28   34   3 1
            29   14  15 2
            30   15  16 1
            31   16  17 2
            32   17  18 1
            33   18  19 2
            34   19  14 1
            35   18  35 1
            36    5   6 1
            37   28  36 2
            38    9  20 1
            39   35  37 1
            40    6   4 1
            41   35  38 2
            42    2  39 2
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47    2  43 1
///
ENTRY       D01146                      Drug
NAME        Iguratimod (JAN/INN)
FORMULA     C17H14N2O6S
EXACT_MASS  374.0573
MOL_WEIGHT  374.3679
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Metabolizing enzyme substrate
             DG02928  NAT substrate
REMARK      Therapeutic category: 3999
            Product: D01146<JP>
EFFICACY    Antirheumatic, NF-kappa B inhibitor
TARGET      NFKB1 [HSA:4790] [KO:K02580]
METABOLISM  Enzyme: NAT [HSA:9 10]
INTERACTION  
DBLINKS     CAS: 123663-49-0
            PubChem: 7848209
            ChEBI: 31689
            LigandBox: D01146
ATOM        26
            1   C8x C    25.2173  -17.9350
            2   C8x C    25.2173  -20.7366
            3   C8y C    24.0084  -20.0362
            4   C8y C    24.0143  -18.6354
            5   C8y C    22.8042  -17.9299
            6   O2x O    22.7922  -20.7315
            7   C8x C    21.5821  -20.0259
            8   C8y C    21.5948  -18.6288
            9   N1b N    20.3911  -17.9192
            10  C4a C    19.1749  -18.6069
            11  C8y C    26.4334  -18.6354
            12  C8y C    26.4334  -20.0362
            13  N1b N    27.6464  -20.7366
            14  O2a O    27.6464  -17.9350
            15  S4a S    28.8592  -20.0362
            16  C1a C    30.0721  -20.7370
            17  C8y C    27.6464  -16.5342
            18  C8x C    28.8616  -15.8374
            19  C8x C    28.8616  -14.4366
            20  C8x C    27.6484  -13.7362
            21  C8x C    26.4354  -14.4366
            22  C8x C    26.4354  -15.8374
            23  O5x O    22.8069  -16.5291
            24  O4a O    17.9682  -17.8955
            25  O3c O    30.0627  -19.3289
            26  O3c O    27.6360  -19.3358
BOND        28
            1     5   8 1
            2    11  12 2
            3    12  13 1
            4    13  15 1
            5    14  11 1
            6     7   6 1
            7     6   3 1
            8    15  16 1
            9     2  12 1
            10   14  17 1
            11   11   1 1
            12    1   4 2
            13    7   8 2
            14    8   9 1
            15   17  18 2
            16   18  19 1
            17   19  20 2
            18   20  21 1
            19   21  22 2
            20   22  17 1
            21    9  10 1
            22    5  23 2
            23    3   2 2
            24   10  24 2
            25    3   4 1
            26   15  25 2
            27    4   5 1
            28   15  26 2
///
ENTRY       D01147                      Drug
NAME        Nadifloxacin (JAN/INN);
            Acuatim (TN)
FORMULA     C19H21FN2O4
EXACT_MASS  360.1485
MOL_WEIGHT  360.3794
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 2639
            ATC code: D10AF05
            Product: D01147<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 124858-35-1
            PubChem: 7848210
            ChEBI: 31889
            LigandBox: D01147
            NIKKAJI: J282.958D
ATOM        26
            1   C8y C    20.9300  -15.1200
            2   C8y C    20.9300  -16.5200
            3   C8x C    22.1200  -14.4200
            4   C8y C    23.3100  -15.1200
            5   C8x C    25.7600  -16.5200
            6   C8y C    25.7600  -15.1200
            7   C8y C    24.5700  -14.4200
            8   C8y C    23.3100  -16.5200
            9   C8y C    22.1200  -17.2200
            10  C1x C    22.1200  -18.6200
            11  C1x C    23.3100  -19.3200
            12  C1y C    24.5000  -18.6200
            13  N4y N    24.5000  -17.2200
            14  C6a C    26.9500  -14.4200
            15  O6a O    28.2100  -15.1200
            16  O6a O    26.9500  -13.0200
            17  O5x O    24.5700  -13.0200
            18  X   F    19.6700  -14.4200
            19  N1y N    19.6700  -17.2200
            20  C1a C    25.7600  -19.3200
            21  C1x C    18.4800  -16.5200
            22  C1x C    17.2900  -17.2200
            23  C1y C    17.2900  -18.6200
            24  C1x C    18.4800  -19.3200
            25  C1x C    19.6700  -18.6200
            26  O1a O    16.0300  -19.3200
BOND        29
            1    11  12 1
            2    12  13 1
            3    13   8 1
            4    13   5 1
            5     6  14 1
            6     5   6 2
            7    14  15 1
            8     6   7 1
            9    14  16 2
            10    7   4 1
            11    7  17 2
            12    3   1 2
            13    1  18 1
            14    2  19 1
            15    1   2 1
            16   12  20 1
            17    2   9 2
            18    4   3 1
            19    4   8 2
            20    8   9 1
            21    9  10 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  19 1
            28   10  11 1
            29   23  26 1
///
ENTRY       D01148                      Drug
NAME        Tolterodine tartrate (JAN/USP);
            Detrol (TN);
            Detrusitol (TN)
FORMULA     C22H31NO. C4H6O6
EXACT_MASS  475.257
MOL_WEIGHT  475.5745
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2590
            ATC code: G04BD07
            Chemical structure group: DG00480
            Product (DG00480): D01148<JP/US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of urinary incontinence
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 124937-52-6
            PubChem: 7848211
            ChEBI: 32245
            LigandBox: D01148
            NIKKAJI: J1.208.248G
ATOM        34
            1   O6a O    22.5567  -17.4447
            2   C6a C    23.7680  -16.7435
            3   C1c C    24.9791  -17.4447
            4   C1c C    26.1905  -16.7435
            5   C6a C    27.4018  -17.4447
            6   O6a O    28.6130  -16.7435
            7   O6a O    23.7680  -15.3410
            8   O1a O    24.9791  -18.8472
            9   O1a O    26.1905  -15.3410
            10  O6a O    27.4018  -18.8472
            11  C1c C     9.8068  -16.8754
            12  N1c N    11.0205  -17.5762
            13  C1b C    12.2344  -16.8754
            14  C1b C    13.4481  -17.5762
            15  C1c C    14.6618  -16.8754
            16  C8y C    15.8756  -17.5762
            17  C8x C    17.0894  -16.8754
            18  C8y C    18.3032  -17.5762
            19  C1a C    19.5170  -16.8754
            20  C1a C     8.5930  -17.5762
            21  C1a C     9.8068  -15.4739
            22  C1c C    11.0205  -18.9775
            23  C1a C     9.7899  -19.6882
            24  C1a C    12.2175  -19.6687
            25  C8y C    14.6618  -15.4740
            26  C8y C    15.8756  -18.9774
            27  C8x C    18.3032  -18.9776
            28  C8x C    17.1102  -19.6905
            29  O1a O    14.6827  -19.6663
            30  C8x C    15.8607  -14.7817
            31  C8x C    15.8606  -13.3802
            32  C8x C    14.6468  -12.6795
            33  C8x C    13.4479  -13.3718
            34  C8x C    13.4480  -14.7733
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Up
            8     4   9 1 #Up
            9     5  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   15  14 1 #Down
            14   15  16 1
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   11  20 1
            19   11  21 1
            20   12  22 1
            21   22  23 1
            22   22  24 1
            23   15  25 1
            24   16  26 2
            25   18  27 1
            26   26  28 1
            27   28  27 2
            28   26  29 1
            29   25  30 2
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   25  34 1
///
ENTRY       D01149                      Drug
NAME        Oxabolone cipionate (JAN/INN)
FORMULA     C26H38O4
EXACT_MASS  414.277
MOL_WEIGHT  414.5775
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AB03
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 1254-35-9
            PubChem: 7848212
            ChEBI: 31940
            LigandBox: D01149
            NIKKAJI: J7.476D
ATOM        30
            1   C1x C    32.3021  -15.6532
            2   C1x C    32.7302  -14.3459
            3   C1x C    31.6144  -13.5345
            4   C1y C    30.4988  -14.3459
            5   C1x C    30.9267  -15.6532
            6   C1x C    18.5631  -18.3678
            7   C5x C    18.5631  -19.7432
            8   C2y C    19.7571  -20.4308
            9   C1x C    19.7571  -17.6801
            10  C1y C    20.9441  -18.3678
            11  C2y C    20.9382  -19.7432
            12  C1x C    22.1264  -20.4358
            13  C1x C    23.3204  -19.7533
            14  C1y C    22.1382  -17.6853
            15  C1y C    23.3205  -18.3808
            16  C1x C    23.3430  -15.6374
            17  C1x C    22.1494  -16.3134
            18  C1z C    24.5254  -16.3329
            19  C1y C    24.5089  -17.7004
            20  C1x C    26.8775  -17.7293
            21  C1x C    26.8942  -16.3616
            22  C1y C    25.7180  -15.6636
            23  O7a O    25.7347  -14.2882
            24  C7a C    26.9340  -13.6150
            25  O6a O    26.9507  -12.2398
            26  C1b C    28.1167  -14.3170
            27  C1b C    29.3160  -13.6439
            28  C1a C    24.5162  -14.9572
            29  O1a O    19.7604  -21.8062
            30  O5x O    17.3725  -20.4315
BOND        34
            1    15  19 1
            2    18  16 1
            3    16  17 1
            4    17  14 1
            5     8  11 2
            6    10   9 1
            7     9   6 1
            8     4   5 1
            9     5   1 1
            10   18  19 1
            11   20  21 1
            12   21  22 1
            13   22  18 1
            14   19  20 1
            15   22  23 1 #Up
            16    1   2 1
            17   23  24 1
            18   10  11 1
            19   24  25 2
            20   11  12 1
            21   24  26 1
            22   12  13 1
            23   26  27 1
            24   27   4 1
            25   13  15 1
            26   18  28 1 #Up
            27   14  10 1
            28    2   3 1
            29    8  29 1
            30    3   4 1
            31    7  30 2
            32    6   7 1
            33    7   8 1
            34   14  15 1
///
ENTRY       D01150                      Drug
NAME        Methyprylon (JAN/INN);
            Noludar (TN)
FORMULA     C10H17NO2
EXACT_MASS  183.1259
MOL_WEIGHT  183.2475
REMARK      ATC code: N05CE02
EFFICACY    Sedative-hypnotic
TARGET      GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 125-64-4
            PubChem: 7848213
            ChEBI: 31837
            LigandBox: D01150
            NIKKAJI: J41.174D
ATOM        13
            1   C1x C    21.0901  -15.4495
            2   C1y C    21.0901  -16.8500
            3   C5x C    22.3059  -17.5502
            4   C1z C    23.5146  -16.8500
            5   C5x C    23.5146  -15.4495
            6   N1x N    22.3059  -14.7493
            7   C1b C    24.7186  -16.1426
            8   C1b C    23.5022  -18.2504
            9   C1a C    25.9368  -16.8337
            10  C1a C    24.7086  -18.9615
            11  O5x O    24.7280  -14.7501
            12  O5x O    22.3078  -18.9507
            13  C1a C    19.8778  -17.5509
BOND        13
            1     4   7 1
            2     1   2 1
            3     4   8 1
            4     2   3 1
            5     7   9 1
            6     3   4 1
            7     8  10 1
            8     4   5 1
            9     5  11 2
            10    5   6 1
            11    3  12 2
            12    6   1 1
            13    2  13 1
///
ENTRY       D01151                      Drug
NAME        Lemildipine (JAN/INN)
FORMULA     C20H22Cl2N2O6
EXACT_MASS  456.0855
MOL_WEIGHT  457.3045
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 125729-29-5
            PubChem: 7848214
            ChEBI: 31769
            LigandBox: D01151
            NIKKAJI: J388.171G
ATOM        30
            1   C1y C    25.0931  -18.6097
            2   C8y C    25.0755  -20.9533
            3   C2y C    23.9124  -17.9317
            4   C2y C    26.2736  -17.9377
            5   C8y C    23.8890  -21.6313
            6   C8x C    26.2562  -21.6430
            7   C2y C    23.9183  -16.5641
            8   C7a C    22.7259  -18.6039
            9   C2y C    26.2795  -16.5758
            10  C7a C    27.4484  -18.6214
            11  C8y C    23.8890  -22.9989
            12  X   Cl   22.7085  -20.9475
            13  C8x C    26.2502  -22.9989
            14  N1x N    25.0988  -15.8861
            15  C1a C    22.7376  -15.8803
            16  O7a O    21.5512  -17.9260
            17  O6a O    22.7259  -19.9773
            18  C1b C    27.4601  -15.8920
            19  O7a O    28.6348  -17.9494
            20  O6a O    27.4426  -19.9890
            21  C8x C    25.0638  -23.6828
            22  X   Cl   22.7025  -23.6828
            23  C1a C    20.3707  -18.6039
            24  C1c C    29.8155  -18.6331
            25  C1a C    29.8137  -20.0314
            26  C1a C    31.0274  -17.9355
            27  O7a O    28.6719  -16.5895
            28  C7a C    29.8820  -15.8887
            29  N1a N    31.0940  -16.5861
            30  O6a O    29.8801  -14.4903
BOND        31
            1     3   7 2
            2     3   8 1
            3     4   9 2
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 2
            8     7  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 2
            12    9  18 1
            13   10  19 1
            14   10  20 2
            15   11  21 2
            16   11  22 1
            17   16  23 1
            18   19  24 1
            19    9  14 1
            20   13  21 1
            21   24  25 1
            22    1   2 1
            23   24  26 1
            24    1   3 1
            25   18  27 1
            26    1   4 1
            27   27  28 1
            28    2   5 2
            29   28  29 1
            30    2   6 1
            31   28  30 2
///
ENTRY       D01152                      Drug
NAME        Oxethazaine (JP18/USAN);
            Oxetacaine (INN);
            Strocain (TN)
FORMULA     C28H41N3O3
EXACT_MASS  467.3148
MOL_WEIGHT  467.6434
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Same as: C12552
            Therapeutic category: 1219
            ATC code: C05AD06
            Chemical structure group: DG00299
            Product (DG00299): D01152<JP>
EFFICACY    Anesthetic (local), Anti-ulcerative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 126-27-2
            PubChem: 7848215
            ChEBI: 31947
            LigandBox: D01152
            NIKKAJI: J2.510K
ATOM        34
            1   N1c N    22.2607  -16.9888
            2   C1b C    20.8526  -16.9816
            3   C1b C    22.9710  -15.5628
            4   C5a C    24.4501  -15.5700
            5   N1c N    25.0893  -14.3540
            6   C1d C    26.4975  -14.3612
            7   C1a C    24.3914  -13.1311
            8   C1b C    27.2077  -13.1452
            9   C1a C    26.5552  -15.9089
            10  C1a C    27.7083  -15.0648
            11  C8y C    28.6157  -13.1524
            12  C8x C    29.3094  -14.3771
            13  C8x C    30.7175  -14.3843
            14  C8x C    31.4277  -13.1683
            15  C8x C    30.7298  -11.9452
            16  C8x C    29.3216  -11.9382
            17  C1b C    20.1546  -15.7587
            18  O1a O    18.7465  -15.7515
            19  C1b C    22.9587  -18.4218
            20  C5a C    24.3658  -18.4149
            21  N1c N    25.0758  -19.6309
            22  C1d C    26.4840  -19.6241
            23  C1b C    27.1940  -20.8400
            24  C1a C    24.3777  -20.8539
            25  C1a C    26.4709  -17.7957
            26  C1a C    27.6942  -18.9128
            27  C8y C    28.6022  -20.8332
            28  C8x C    29.3075  -22.0517
            29  C8x C    30.7156  -22.0447
            30  C8x C    31.4137  -20.8218
            31  C8x C    30.7037  -19.6058
            32  C8x C    29.2955  -19.6126
            33  O5a O    25.3686  -16.4233
            34  O5a O    25.2904  -17.5543
BOND        35
            1     2  17 1
            2     6   9 1
            3    17  18 1
            4     4   5 1
            5     1  19 1
            6     6  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10    8  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14    1   2 1
            15   21  24 1
            16    5   7 1
            17   22  25 1
            18    3   4 1
            19   22  26 1
            20    6   8 1
            21   23  27 1
            22   11  12 2
            23   12  13 1
            24   13  14 2
            25   14  15 1
            26   15  16 2
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  27 1
            33   16  11 1
            34    4  33 2
            35   20  34 2
///
ENTRY       D01153                      Drug
NAME        Pazufloxacin (JAN/INN)
FORMULA     C16H15FN2O4
EXACT_MASS  318.1016
MOL_WEIGHT  318.2997
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: J01MA18
            Chemical structure group: DG00629
            Product (DG00629): D05382<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 127045-41-4
            PubChem: 7848216
            ChEBI: 31964
            LigandBox: D01153
            NIKKAJI: J523.176K
ATOM        23
            1   C1x C    20.3263  -21.4450
            2   C1z C    21.0246  -20.1880
            3   C1x C    21.7229  -21.4450
            4   C8y C    22.2117  -19.4898
            5   N1a N    19.8375  -19.4898
            6   O2x O    23.3988  -21.6544
            7   C1y C    25.7730  -21.6544
            8   C1x C    24.5859  -22.3527
            9   C8y C    23.3988  -20.2579
            10  C8y C    22.2117  -18.0932
            11  C8x C    23.3988  -17.3949
            12  N4y N    25.7730  -20.2579
            13  C8y C    24.5859  -19.5596
            14  C8y C    24.5859  -18.1630
            15  C8y C    25.7730  -17.4647
            16  C8y C    27.0299  -18.1630
            17  C8x C    27.0299  -19.5596
            18  C6a C    28.2170  -17.4647
            19  O6a O    28.2170  -16.0681
            20  O6a O    29.4041  -18.1630
            21  O5x O    25.7730  -16.0681
            22  X   F    20.9548  -17.3949
            23  C1a C    27.0299  -22.3527
BOND        26
            1     4  10 1
            2    10  11 2
            3    11  14 1
            4     1   3 1
            5     3   2 1
            6     6   9 1
            7    12   7 1
            8     7   8 1
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    8   6 1
            16   16  18 1
            17    4   2 1
            18   18  19 2
            19    1   2 1
            20   18  20 1
            21    2   5 1
            22   15  21 2
            23   13   9 1
            24   10  22 1
            25    9   4 2
            26    7  23 1 #Up
///
ENTRY       D01154                      Drug
NAME        Potassium acetate (JAN/USP);
            Potassium acetate (TN)
FORMULA     C2H3O2. K
EXACT_MASS  97.977
MOL_WEIGHT  98.1423
CLASS       Gastrointestinal agent
             DG02017  Potassium
REMARK      Same as: C12554
            Therapeutic category: 3229
            ATC code: B05XA17
            Product: D01154<JP/US>
EFFICACY    Supplement (potassium)
INTERACTION  
DBLINKS     CAS: 127-08-2
            PubChem: 7848217
            ChEBI: 32029
            LigandBox: D01154
            NIKKAJI: J2.516J
ATOM        5
            1   O6a O    21.9114  -15.1490
            2   C6a C    21.9045  -16.5490
            3   O6a O    23.1132  -17.2552 #-
            4   C1a C    20.6884  -17.2429
            5   Z   K    25.7296  -16.4925 #+
BOND        3
            1     2   3 1
            2     2   4 1
            3     1   2 2
///
ENTRY       D01155                      Drug
NAME        Gemcitabine hydrochloride (JAN/USP);
            Gemzar (TN)
FORMULA     C9H11F2N3O4. HCl
EXACT_MASS  299.0484
MOL_WEIGHT  299.6591
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Therapeutic category: 4224
            ATC code: L01BC05
            Chemical structure group: DG00688
            Product (DG00688): D01155<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Ovarian cancer [DS:H00027]
            Breast cancer [DS:H00031]
            Non-small cell lung cancer [DS:H00014]
            Pancreatic cancer [DS:H00019]
TARGET      RRM1 [HSA:6240] [KO:K10807]
INTERACTION  
DBLINKS     CAS: 122111-03-9
            PubChem: 7848218
            ChEBI: 31647
            LigandBox: D01155
            NIKKAJI: J1.894.035C
ATOM        19
            1   X   Cl   23.2764  -19.8780
            2   C1y C    17.7120  -17.4316
            3   N4y N    19.0399  -16.3826
            4   C1z C    17.3620  -18.7617
            5   O2x O    16.5919  -16.5915
            6   C8y C    20.2923  -17.0271
            7   C8x C    19.0366  -15.0038
            8   C1y C    15.8918  -18.7617
            9   X   F    17.3620  -20.1618
            10  X   F    18.6221  -18.7617
            11  C1y C    15.4718  -17.4316
            12  N5x N    21.4481  -16.2155
            13  O5x O    20.2882  -18.2891
            14  C8x C    20.2624  -14.1922
            15  O1a O    15.0518  -19.8118
            16  C1b C    14.2817  -17.0116
            17  C8y C    21.4448  -14.8367
            18  O1a O    13.2316  -18.0616
            19  N1a N    22.6122  -14.0638
BOND        19
            1     2   3 1 #Up
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    6  13 2
            12    7  14 2
            13    8  15 1 #Down
            14   11  16 1 #Up
            15   12  17 2
            16   16  18 1
            17   17  19 1
            18    8  11 1
            19   14  17 1
///
ENTRY       D01156                      Drug
NAME        Amelometasone (JAN/INN)
FORMULA     C26H35FO6
EXACT_MASS  462.2418
MOL_WEIGHT  462.5509
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 123013-22-9
            PubChem: 7848219
            ChEBI: 31200
            LigandBox: D01156
ATOM        33
            1   C2x C    18.9700  -26.5300
            2   C5x C    18.9700  -27.9300
            3   C2x C    20.1824  -28.6300
            4   C2y C    21.3949  -27.9300
            5   C1z C    21.3949  -26.5300
            6   C2x C    20.1824  -25.8300
            7   C1x C    22.6073  -28.6300
            8   C1x C    23.8197  -27.9300
            9   C1y C    23.8197  -26.5300
            10  C1z C    22.6073  -25.8300
            11  C1y C    25.0322  -25.8300
            12  C1z C    25.0322  -24.4300
            13  C1x C    23.8197  -23.7300
            14  C1y C    22.6073  -24.4300
            15  C1x C    27.4570  -25.8300
            16  C1y C    27.4570  -24.4300
            17  C1z C    26.2446  -23.7300
            18  O5x O    17.7576  -28.6300
            19  C1a C    21.3949  -25.1302
            20  O1a O    21.3969  -23.7312
            21  C1a C    25.0322  -23.0300
            22  C5a C    26.2446  -21.9800
            23  O7a O    28.0170  -22.6800
            24  C7a C    29.4170  -22.6800
            25  O6a O    30.1127  -23.8850
            26  C1b C    30.1127  -21.4750
            27  C1a C    31.4999  -21.4751
            28  O5a O    27.4611  -21.2777
            29  C1b C    25.0362  -21.2823
            30  O2a O    23.8427  -21.9716
            31  C1a C    22.6544  -21.2855
            32  X   F    22.6073  -27.2300
            33  C1a C    28.6566  -23.7373
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   23  24 1
            28   24  25 2
            29   24  26 1
            30   26  27 1
            31   22  28 2
            32   22  29 1
            33   29  30 1
            34   30  31 1
            35   10  32 1 #Down
            36   16  33 1 #Up
///
ENTRY       D01157                      Drug
NAME        Cefepime hydrochloride (USP);
            Cefepime dihydrochloride hydrate (JP18);
            Maxipime (TN)
FORMULA     C19H25N6O5S2. HCl. Cl. H2O
EXACT_MASS  570.0889
MOL_WEIGHT  571.4982
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01777  Fourth-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C12557
            Therapeutic category: 6132
            ATC code: J01DE01
            Chemical structure group: DG00586
            Product (DG00586): D01157<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Uncomplicated and complicated urinary tract infections [DS:H01176]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 123171-59-5
            PubChem: 7848220
            ChEBI: 31368
            LigandBox: D01157
ATOM        35
            1   X   Cl   19.3672  -22.6156
            2   X   Cl   29.6799  -18.2084 #-
            3   O0  O    22.4824  -22.5456
            4   C1y C    26.0672  -18.8627
            5   N1y N    26.0672  -20.2534
            6   C2y C    27.2717  -20.9487
            7   C2y C    28.4761  -20.2534
            8   C1x C    28.4761  -18.8627
            9   S2x S    27.2717  -18.1673
            10  C1y C    24.6764  -18.8627
            11  C5x C    24.6764  -20.2534
            12  N1b N    23.4722  -18.1673
            13  C5a C    22.2677  -18.8627
            14  O5a O    22.2677  -20.2534
            15  O5x O    23.4722  -20.9487
            16  C2c C    21.0633  -18.1673
            17  C1b C    29.6990  -20.9598
            18  C8y C    19.8396  -18.8743
            19  N2y N    30.9084  -20.2618 #+
            20  C8x C    18.7080  -18.0429
            21  S2x S    17.5629  -18.8608
            22  C8y C    17.9869  -20.2027
            23  N5x N    19.3940  -20.2140
            24  N2b N    21.0632  -16.7553
            25  C6a C    27.2717  -22.3560
            26  O6a O    28.4867  -23.0575
            27  O6a O    26.0583  -23.0567
            28  C1x C    30.9086  -18.8509
            29  C1x C    32.2501  -20.6980
            30  C1x C    33.0795  -19.5567
            31  C1x C    32.2504  -18.4151
            32  C1a C    30.9084  -21.6640
            33  N1a N    17.1436  -21.3437
            34  O2a O    22.2916  -16.0462
            35  C1a C    22.2922  -14.6304
BOND        35
            1     4   5 1
            2     5   6 1
            3     6   7 2
            4     7   8 1
            5     8   9 1
            6     4   9 1
            7     4  10 1
            8    10  11 1
            9     5  11 1
            10   10  12 1 #Up
            11   12  13 1
            12   13  14 2
            13   11  15 2
            14   13  16 1
            15    7  17 1
            16   16  18 1
            17   17  19 1
            18   18  20 2
            19   20  21 1
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   16  24 2
            24    6  25 1
            25   25  26 1
            26   25  27 2
            27   19  28 1
            28   19  29 1
            29   29  30 1
            30   30  31 1
            31   28  31 1
            32   19  32 1
            33   22  33 1
            34   24  34 1
            35   34  35 1
///
ENTRY       D01158                      Drug
NAME        Furazabol (JAN/INN);
            Miotolan (TN)
FORMULA     C20H30N2O2
EXACT_MASS  330.2307
MOL_WEIGHT  330.4644
EFFICACY    Anabolic
DBLINKS     CAS: 1239-29-8
            PubChem: 7848221
            ChEBI: 31640
            LigandBox: D01158
            NIKKAJI: J868K
ATOM        24
            1   C1x C    18.9000  -19.4600
            2   C1x C    18.9000  -16.6600
            3   C1z C    20.0900  -17.3600
            4   C1y C    20.0900  -18.7600
            5   C1x C    21.3500  -19.4600
            6   C1x C    22.5400  -18.7600
            7   C1y C    21.3500  -16.6600
            8   C1y C    22.5400  -17.3600
            9   C1x C    22.5400  -14.5600
            10  C1x C    21.3500  -15.2600
            11  C1z C    23.8000  -15.2600
            12  C8y C    17.7100  -18.7600
            13  C8y C    17.7100  -17.3600
            14  N5x N    16.3800  -16.9400
            15  O2x O    15.5400  -18.0600
            16  N5x N    16.3800  -19.1800
            17  C1a C    23.7300  -13.8600
            18  C1a C    20.0900  -15.9600
            19  C1y C    23.8000  -16.6600
            20  C1x C    26.2249  -16.6600
            21  C1x C    26.2249  -15.2600
            22  C1z C    25.0124  -14.5600
            23  O1a O    25.0124  -13.1600
            24  C1a C    26.2249  -13.8600
BOND        28
            1     5   6 1
            2    11  19 1
            3     6   8 1
            4     7   3 1
            5     2  13 1
            6    12   1 1
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 1
            11   16  12 2
            12    1   4 1
            13   11  17 1 #Up
            14    7   8 1
            15    3  18 1 #Up
            16    8  19 1
            17   11   9 1
            18    9  10 1
            19   10   7 1
            20    3   2 1
            21    3   4 1
            22    4   5 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   11  22 1
            27   22  23 1 #Up
            28   22  24 1 #Down
///
ENTRY       D01159                      Drug
NAME        Gestonorone caproate (JAN/USAN);
            Depostat (TN)
FORMULA     C26H38O4
EXACT_MASS  414.277
MOL_WEIGHT  414.5775
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Therapeutic category: 2479
            ATC code: G03DA01 L02AB03
            Product: D01159<JP>
EFFICACY    Prostatic hyperplasia treatment, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 1253-28-7
            PubChem: 7848222
            ChEBI: 31650
            LigandBox: D01159
            NIKKAJI: J7.475F
ATOM        30
            1   C1z C    31.6701  -16.0729
            2   C5a C    31.6615  -14.6986
            3   O5a O    32.8472  -14.0043
            4   C1a C    30.4673  -14.0190
            5   O7a O    32.8552  -15.3857
            6   C7a C    34.0419  -16.0727
            7   C1b C    35.2286  -15.3857
            8   C1b C    36.4153  -16.0727
            9   C1b C    37.6020  -15.3857
            10  C1b C    38.7886  -16.0727
            11  C1a C    39.9753  -15.3857
            12  O6a O    34.0419  -17.4467
            13  C1z C    30.4773  -16.7599
            14  C1y C    30.4773  -18.1339
            15  C1x C    32.8560  -18.1339
            16  C1x C    32.8560  -16.7599
            17  C1x C    24.5231  -18.7933
            18  C5x C    24.5231  -20.1674
            19  C2x C    25.7159  -20.8544
            20  C1x C    25.7159  -18.1063
            21  C1y C    26.9018  -18.7933
            22  C2y C    26.8958  -20.1674
            23  C1x C    28.0828  -20.8594
            24  C1x C    29.2758  -20.1775
            25  C1y C    28.0946  -18.1113
            26  C1y C    29.2758  -18.8063
            27  C1x C    29.2983  -16.0654
            28  C1x C    28.0358  -16.7409
            29  C1a C    30.4703  -15.3858
            30  O5x O    23.3334  -20.8549
BOND        33
            1     8   9 1
            2     1   5 1 #Down
            3     9  10 1
            4    17  18 1
            5    18  19 1
            6    19  22 2
            7    21  20 1
            8    20  17 1
            9     2   3 2
            10   10  11 1
            11    5   6 1
            12    6  12 2
            13   21  22 1
            14   22  23 1
            15   23  24 1
            16   24  26 1
            17   25  21 1
            18    1   2 1 #Up
            19    6   7 1
            20    2   4 1
            21    7   8 1
            22   25  26 1
            23   26  14 1
            24   13  27 1
            25   27  28 1
            26   28  25 1
            27   13  14 1
            28   13  29 1 #Up
            29   15  16 1
            30   16   1 1
            31    1  13 1
            32   14  15 1
            33   18  30 2
///
ENTRY       D01160                      Drug
NAME        Saquinavir mesylate (USP);
            Saquinavir mesilate (JAN);
            Invirase (TN)
FORMULA     C38H50N6O5. CH4SO3
EXACT_MASS  766.3724
MOL_WEIGHT  766.9465
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C12560
            ATC code: J05AE01
            Chemical structure group: DG00653
            Product (DG00653): D01160<US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 149845-06-7
            PubChem: 7848223
            ChEBI: 32121
            LigandBox: D01160
            NIKKAJI: J943.253A
ATOM        54
            1   S4a S    35.2171  -19.8824
            2   C1a C    33.8229  -19.8650
            3   O1d O    36.6116  -19.8767
            4   O1d O    35.2171  -18.4765
            5   O1d O    35.2114  -21.2826
            6   N1y N    27.3631  -17.7501
            7   C1y C    28.5708  -17.0476
            8   C1x C    27.3573  -19.1438
            9   C1b C    26.1552  -17.0476
            10  C1x C    29.7728  -17.7501
            11  C5a C    28.5708  -15.6539
            12  C1y C    28.5650  -19.8289
            13  C1c C    24.9475  -17.7443
            14  C1y C    29.7728  -19.1438
            15  N1b N    29.7786  -14.9630
            16  O5a O    27.3747  -14.9571
            17  C1x C    28.5592  -21.2168
            18  C1c C    23.7396  -17.0418
            19  O1a O    24.9416  -19.1380
            20  C1x C    30.9689  -19.8405
            21  C1d C    30.9865  -15.6598
            22  C1x C    29.7612  -21.9252
            23  C1b C    23.7455  -15.6423
            24  N1b N    22.5319  -17.7328
            25  C1x C    30.9573  -21.2342
            26  C8y C    24.9532  -14.9398
            27  C5a C    21.3356  -17.0359
            28  C8x C    26.1611  -14.2429
            29  C8x C    23.7396  -14.2546
            30  C1c C    20.1279  -17.7211
            31  O5a O    21.3356  -15.6366
            32  C8x C    26.1552  -12.8436
            33  C8x C    23.7339  -12.8551
            34  N1b N    18.9202  -17.0243
            35  C1b C    20.1221  -19.4632
            36  C8x C    24.9359  -12.1468
            37  C5a C    17.7123  -17.7154
            38  C5a C    21.3299  -20.1716
            39  C8y C    16.5103  -17.0243
            40  O5a O    17.7123  -19.1088
            41  N1a N    21.3299  -21.5653
            42  O5a O    22.5376  -19.4805
            43  N5x N    15.2967  -17.7095
            44  C8x C    16.5162  -15.6250
            45  C8y C    14.0887  -17.0127
            46  C8x C    15.3083  -14.9223
            47  C8y C    14.1005  -15.6133
            48  C8x C    12.8927  -17.7095
            49  C8x C    12.8927  -14.9165
            50  C8x C    11.6850  -17.0127
            51  C8x C    11.6850  -15.6133
            52  C1a C    32.1934  -16.3566
            53  C1a C    31.6771  -14.4632
            54  C1a C    30.2838  -16.8771
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1 #Down
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1 #Up
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   18  23 1 #Up
            22   18  24 1
            23   20  25 1
            24   23  26 1
            25   24  27 1
            26   26  28 2
            27   26  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   29  33 2
            32   30  34 1
            33   30  35 1 #Down
            34   32  36 2
            35   34  37 1
            36   35  38 1
            37   37  39 1
            38   37  40 2
            39   38  41 1
            40   38  42 2
            41   39  43 2
            42   39  44 1
            43   43  45 1
            44   44  46 2
            45   45  47 1
            46   45  48 2
            47   47  49 2
            48   48  50 1
            49   49  51 1
            50   12  14 1
            51   22  25 1
            52   33  36 1
            53   46  47 1
            54   50  51 2
            55   21  52 1
            56   21  53 1
            57   21  54 1
///
ENTRY       D01161                      Drug
NAME        Fulvestrant (JAN/USP/INN);
            Faslodex (TN)
FORMULA     C32H47F5O3S
EXACT_MASS  606.3166
MOL_WEIGHT  606.7708
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L02BA03
            Product: D01161<JP/US>
EFFICACY    Antineoplastic, Estrogen receptor agonist/antagonist
  DISEASE   Breast cancer, postmenopausal (HR positive) [DS:H00031]
            Breast cancer, postmenopausal (HR positive, HER2 negative) [DS:H00031]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 129453-61-8
            PubChem: 7848224
            ChEBI: 31638
            PDB-CCD: FVS
            LigandBox: D01161
            NIKKAJI: J401.163E
ATOM        41
            1   C8x C     7.4203  -16.5528
            2   C8y C     7.4203  -17.9330
            3   C8x C     8.6185  -18.6231
            4   C8x C     8.6185  -15.8628
            5   C8y C     9.8096  -16.5528
            6   C8y C     9.8037  -17.9330
            7   C1x C    10.9960  -18.6281
            8   C1y C    12.1942  -17.9432
            9   C1y C    11.0077  -15.8679
            10  C1y C    12.1942  -16.5658
            11  C1x C    12.2169  -13.8129
            12  C1x C    11.0191  -14.4913
            13  C1z C    13.4035  -14.5109
            14  C1y C    13.3866  -15.8831
            15  C1x C    15.7638  -15.9121
            16  C1x C    15.7803  -14.5396
            17  C1y C    14.6003  -13.8392
            18  O1a O    14.7331  -12.4541
            19  O1a O     6.2253  -18.6237
            20  C1b C    13.3801  -18.6301
            21  C1b C    14.5721  -17.9469
            22  C1b C    15.7641  -18.6370
            23  C1b C    16.9561  -17.9539
            24  C1b C    18.1480  -18.6440
            25  C1b C    19.3400  -17.9609
            26  C1b C    20.5319  -18.6510
            27  C1b C    21.7239  -17.9678
            28  C1b C    22.9159  -18.6579
            29  S4a S    24.1078  -17.9748
            30  C1b C    25.2998  -18.6649
            31  C1b C    26.4917  -17.9819
            32  C1b C    27.6837  -18.6720
            33  C1d C    28.8756  -17.9887
            34  O3c O    24.1108  -16.5946
            35  X   F    29.9914  -17.2156
            36  X   F    27.8928  -17.0058
            37  C1a C    13.3941  -13.1303
            38  C1d C    29.8649  -18.9778
            39  X   F    30.8541  -19.9671
            40  X   F    31.0764  -18.2784
            41  X   F    28.6534  -19.6773
BOND        44
            1     4   1 1
            2     2  19 1
            3     1   2 2
            4     8  20 1 #Down
            5     9  10 1
            6    20  21 1
            7    10  14 1
            8    21  22 1
            9    13  11 1
            10   22  23 1
            11   11  12 1
            12   23  24 1
            13   12   9 1
            14   24  25 1
            15    2   3 1
            16   25  26 1
            17    3   6 2
            18   26  27 1
            19    5   6 1
            20   27  28 1
            21    6   7 1
            22   28  29 1
            23    7   8 1
            24   29  30 1
            25   13  14 1
            26   30  31 1
            27   15  16 1
            28   31  32 1
            29   16  17 1
            30   32  33 1
            31   17  13 1
            32   29  34 2
            33   14  15 1
            34    8  10 1
            35   17  18 1 #Up
            36    9   5 1
            37   33  35 1
            38    5   4 2
            39   33  36 1
            40   13  37 1 #Up
            41   33  38 1
            42   38  39 1
            43   38  40 1
            44   38  41 1
///
ENTRY       D01162                      Drug
NAME        Verteporfin (JAN/USP/INN);
            Visudyne (TN)
FORMULA     (C41H42N4O8)m. (C41H42N4O8)n
REMARK      Therapeutic category: 1319
            ATC code: S01LA01
            Product: D01162<JP/US>
EFFICACY    Antineoplastic, Photosensitizer
  DISEASE   Age-related macular degeneration [DS:H00821]
INTERACTION  
DBLINKS     CAS: 129497-78-5
            PubChem: 7848225
            ChEBI: 32293
            LigandBox: D01162
            NIKKAJI: J1.023.332A
ATOM        106
            1   C8y C    11.5107   -7.4165
            2   C8x C    12.7873   -6.9386
            3   N4x N    11.2834   -9.0021
            4   C8y C    14.0346   -7.4631
            5   C8y C     9.8961   -9.0078
            6   C8y C    15.2412   -6.7462
            7   N5x N    14.3319   -8.9730
            8   C8x C     9.2259  -10.2960
            9   C8y C    16.2904   -7.6788
            10  C8y C    15.7250   -8.9611
            11  C8y C     9.8961  -11.5783
            12  C8x C    16.2497  -10.2610
            13  C8y C     9.2549  -12.8373
            14  N5x N    11.2776  -11.5723
            15  C8y C    15.6900  -11.5550
            16  C8y C    10.2634  -13.8049
            17  C8y C    11.5050  -13.1696
            18  C8y C    16.2963  -12.8316
            19  N4x N    14.3027  -11.6074
            20  C1b C    10.3217  -15.2097
            21  C8x C    12.7873  -13.6475
            22  C8y C    15.2762  -13.7817
            23  C8y C    14.0463  -13.1230
            24  C1b C     9.0918  -15.9150
            25  C7a C     9.0861  -17.3256
            26  C1b C    15.2691  -15.1725
            27  C1b C    16.4733  -15.8759
            28  C6a C    16.4662  -17.2705
            29  O6a O    17.6704  -17.9738
            30  C1a C    17.6850  -12.8272
            31  C2b C    17.6850   -7.6787
            32  C2a C    18.3824   -8.8862
            33  C1a C    15.2339   -5.3473
            34  C1z C     9.2549   -7.7371
            35  C2y C    10.2671   -6.7549
            36  C2x C     9.9226   -5.3872
            37  C2x C     8.5659   -5.0016
            38  C2y C     7.5536   -5.9839
            39  C1y C     7.8981   -7.3516
            40  C7a C     6.2123   -5.6027
            41  C7a C     6.8972   -8.3227
            42  O6a O     5.8717   -4.2503
            43  C1a C     3.8699   -6.1925
            44  O6a O     7.2378   -9.6750
            45  O7a O     5.5559   -7.9415
            46  O7a O     5.2153   -6.5892
            47  C1a C     4.5550   -8.9126
            48  C1a C     7.8597  -12.8343
            49  C1a C     8.2612   -8.7209
            50  O6a O    10.2908  -18.0277
            51  O7a O     7.8754  -18.0179
            52  O6a O    15.2296  -17.9760
            53  C1a C     6.6803  -17.3207
            54  C8y C    31.1500   -7.5600
            55  C8x C    32.4800   -7.0700
            56  N4x N    30.9400   -9.1700
            57  C8y C    33.6700   -7.6300
            58  C8y C    29.5400   -9.1700
            59  C8y C    34.9300   -6.8600
            60  N5x N    34.0200   -9.1000
            61  C8x C    28.9100  -10.4300
            62  C8y C    35.9800   -7.8400
            63  C8y C    35.4200   -9.1000
            64  C8y C    29.5400  -11.6900
            65  C8x C    35.9100  -10.4300
            66  C8y C    28.9100  -12.9500
            67  N5x N    30.9400  -11.6900
            68  C8y C    35.3500  -11.6900
            69  C8y C    29.9600  -13.9300
            70  C8y C    31.1500  -13.3000
            71  C8y C    35.9800  -12.9500
            72  N4x N    33.9500  -11.7600
            73  C1b C    29.9600  -15.3300
            74  C8x C    32.4800  -13.7900
            75  C8y C    34.9300  -13.9300
            76  C8y C    33.7400  -13.2300
            77  C1b C    28.7700  -16.0300
            78  C6a C    28.7700  -17.5000
            79  C1b C    34.9300  -15.3300
            80  C1b C    36.1200  -16.0300
            81  C7a C    36.1200  -17.4300
            82  O6a O    37.3100  -18.1300
            83  C1a C    37.3800  -12.9500
            84  C2b C    37.3800   -7.8400
            85  C2a C    38.0800   -9.0300
            86  C1a C    34.9300   -5.4600
            87  C1z C    28.9100   -7.9100
            88  C2y C    29.9600   -6.8600
            89  C2x C    29.6100   -5.5300
            90  C2x C    28.2100   -5.1100
            91  C2y C    27.2300   -6.0900
            92  C1y C    27.5800   -7.4900
            93  C7a C    25.9000   -5.7400
            94  C7a C    26.6000   -8.4700
            95  O6a O    25.5500   -4.4100
            96  C1a C    23.5200   -6.3000
            97  O6a O    26.8800   -9.8000
            98  O7a O    25.2000   -8.0500
            99  O7a O    24.9200   -6.7200
            100 C1a C    24.2200   -9.0300
            101 C1a C    27.5100  -12.9500
            102 C1a C    27.9300   -8.8900
            103 O6a O    29.9600  -18.2000
            104 O6a O    27.5800  -18.1300
            105 O7a O    34.9300  -18.1300
            106 C1a C    33.7119  -17.4399
BOND        116
            1    16  17 1
            2    21  23 1
            3    22  23 2
            4    22  26 1
            5     1  35 1
            6    26  27 1
            7     1   2 2
            8    27  28 1
            9     1   3 1
            10   28  29 2
            11    2   4 1
            12    3   5 1
            13   18  30 1
            14    4   6 1
            15    9  31 1
            16    4   7 2
            17   31  32 2
            18    5   8 2
            19    6  33 1
            20    6   9 2
            21    7  10 1
            22    8  11 1
            23   10  12 2
            24   11  13 1
            25   11  14 2
            26   34  35 1
            27   35  36 2
            28   36  37 1
            29   37  38 2
            30   38  39 1
            31   39  34 1
            32   12  15 1
            33   38  40 1
            34   13  16 2
            35   39  41 1 #Down
            36   14  17 1
            37   40  42 2
            38   40  46 1
            39   15  18 2
            40   46  43 1
            41   15  19 1
            42   41  44 2
            43   16  20 1
            44   41  45 1
            45   17  21 2
            46   18  22 1
            47   45  47 1
            48   19  23 1
            49   13  48 1
            50   20  24 1
            51   34  49 1 #Up
            52   24  25 1
            53   25  50 2
            54   34   5 1
            55   25  51 1
            56    9  10 1
            57   28  52 1
            58   51  53 1
            59   69  70 1
            60   74  76 1
            61   75  76 2
            62   75  79 1
            63   54  88 1
            64   79  80 1
            65   54  55 2
            66   80  81 1
            67   54  56 1
            68   81  82 2
            69   55  57 1
            70   56  58 1
            71   71  83 1
            72   57  59 1
            73   62  84 1
            74   57  60 2
            75   84  85 2
            76   58  61 2
            77   59  86 1
            78   59  62 2
            79   60  63 1
            80   61  64 1
            81   63  65 2
            82   64  66 1
            83   64  67 2
            84   87  88 1
            85   88  89 2
            86   89  90 1
            87   90  91 2
            88   91  92 1
            89   92  87 1
            90   65  68 1
            91   91  93 1
            92   66  69 2
            93   92  94 1 #Down
            94   67  70 1
            95   93  95 2
            96   93  99 1
            97   68  71 2
            98   99  96 1
            99   68  72 1
            100  94  97 2
            101  69  73 1
            102  94  98 1
            103  70  74 2
            104  71  75 1
            105  98 100 1
            106  72  76 1
            107  66 101 1
            108  73  77 1
            109  87 102 1 #Up
            110  77  78 1
            111  78 103 2
            112  87  58 1
            113  78 104 1
            114  62  63 1
            115  81 105 1
            116 105 106 1
BRACKET     1     2.1700  -19.0400    2.1700   -3.3600
            1    20.0200   -3.3600   20.0200  -19.0400
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53
  REPEAT    1 
            2    21.8400  -19.0400   21.8400   -3.2900
            2    39.6900   -3.2900   39.6900  -19.0400
            2  n
  ORIGINAL  2   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            2   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            2   86  87  88  89  90  91  92  93  94  95  96  97  98  99 100 101
            2  102 103 104 105 106
  REPEAT    2 
///
ENTRY       D01163                      Drug
NAME        Ergonovine maleate (USP);
            Ergometrine maleate (JP18);
            Ergometrine (TN)
FORMULA     C19H23N3O2. C4H4O4
EXACT_MASS  441.19
MOL_WEIGHT  441.477
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2531
            ATC code: G02AB03
            Chemical structure group: DG00446
EFFICACY    Hemostatic, Oxytocic
COMMENT     Ergot alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 129-51-1
            PubChem: 7848226
            ChEBI: 31554
            LigandBox: D01163
            NIKKAJI: J257.276A
ATOM        32
            1   C8x C    21.3905  -16.1433
            2   C8x C    21.3905  -17.5095
            3   C8x C    22.5765  -15.4603
            4   C8y C    23.7556  -16.1433
            5   C1x C    26.1159  -17.5196
            6   C2y C    24.9417  -15.4653
            7   C1y C    26.1161  -16.1562
            8   N1y N    27.3016  -15.4845
            9   C1y C    26.1385  -13.4312
            10  C2x C    24.9528  -14.1026
            11  C8y C    23.7498  -17.5095
            12  C8y C    22.5732  -18.1867
            13  N4x N    22.5716  -19.5443
            14  C8x C    24.9230  -19.5472
            15  C8y C    24.9246  -18.1897
            16  C5a C    26.0796  -12.0650
            17  N1b N    27.2683  -11.3917
            18  O5a O    24.9022  -11.3722
            19  C1c C    28.4457  -12.0844
            20  C1b C    29.6345  -11.4111
            21  C1a C    28.4791  -16.1774
            22  C1x C    27.3159  -14.1239
            23  O1a O    30.8223  -12.1102
            24  C1a C    28.4344  -13.5099
            25  C6a C    37.4774  -17.5583
            26  C2b C    36.7961  -16.3829
            27  O6a O    36.8023  -18.7398
            28  O6a O    38.8405  -17.5519
            29  C2b C    35.1644  -16.3890
            30  C6a C    34.4892  -17.5706
            31  O6a O    33.1261  -17.5706
            32  O6a O    35.1769  -18.7460
BOND        34
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10    8  22 1
            11   22   9 1
            12    9  10 1
            13   10   6 2
            14    4  11 1
            15   15   5 1
            16    5   7 1
            17    6   4 1
            18   11  12 2
            19   12  13 1
            20   14  15 2
            21   15  11 1
            22   13  14 1
            23    1   2 2
            24    9  16 1 #Up
            25    2  12 1
            26   20  23 1
            27   19  24 1 #Down
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D01164                      Drug
NAME        Aripiprazole (JAN/USP/INN);
            Abilify (TN)
FORMULA     C23H27Cl2N3O2
EXACT_MASS  447.148
MOL_WEIGHT  448.3854
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C12564
            Therapeutic category: 1179
            ATC code: N05AX12
            Chemical structure group: DG00906
            Product (DG00906): D01164<JP/US> D10364<US> D10516<JP/US>
EFFICACY    Antipsychotic, Dopamine receptor partial agonist, Serotonin receptor agonist/antagonist
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
            Major depressive disorder [DS:H01646]
COMMENT     Dopamine system stabilizer (Dopamine-serotonin system stabilizer) (DSS)
            Phenylpiperazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 129722-12-9
            PubChem: 7848227
            ChEBI: 31236
            PDB-CCD: 9SC
            LigandBox: D01164
ATOM        30
            1   C8y C    21.1093  -20.1077
            2   C8x C    21.1093  -18.7072
            3   C8x C    19.8936  -18.0069
            4   C8x C    19.8936  -20.8080
            5   C8y C    18.6849  -20.1077
            6   C8y C    18.6910  -18.7072
            7   C1x C    16.2652  -18.6969
            8   C5x C    16.2592  -20.0974
            9   N1x N    17.4691  -20.8027
            10  O5x O    15.0434  -20.7924
            11  O2a O    22.3219  -20.8085
            12  C1b C    23.5352  -20.1089
            13  C1b C    24.7476  -20.8099
            14  C1b C    25.9609  -20.1101
            15  C1b C    27.1735  -20.8110
            16  N1y N    28.3868  -20.1115
            17  C1x C    29.5955  -20.8116
            18  C1x C    30.8088  -20.1120
            19  N1y N    30.8094  -18.7115
            20  C1x C    29.5970  -18.0105
            21  C1x C    28.4537  -18.7103
            22  C8y C    32.0227  -18.0119
            23  C8y C    33.2328  -18.7123
            24  C8y C    34.4460  -18.0127
            25  C8x C    34.4467  -16.6123
            26  C8x C    33.2341  -15.9114
            27  C8x C    32.0208  -16.6111
            28  X   Cl   33.2316  -20.1128
            29  X   Cl   35.6585  -18.7137
            30  C1x C    17.4783  -18.0066
BOND        33
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    30   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29   23  28 1
            30    3   6 2
            31   24  29 1
            32   13  14 1
            33    6  30 1
///
ENTRY       D01165                      Drug
NAME        Piperidolate hydrochloride (JAN);
            Dactil (TN)
FORMULA     C21H25NO2. HCl
EXACT_MASS  359.1652
MOL_WEIGHT  359.8896
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 1249
            ATC code: A03AA30
            Chemical structure group: DG00034
            Product (DG00034): D01165<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 129-77-1
            PubChem: 7848228
            ChEBI: 32007
            LigandBox: D01165
            NIKKAJI: J2.210.677E
ATOM        25
            1   C8x C    28.0660  -21.8349
            2   C8x C    29.2704  -21.1216
            3   C8x C    29.2535  -19.7194
            4   C8x C    28.0357  -19.0366
            5   C8y C    26.8313  -19.7498
            6   C8x C    26.8446  -21.1459
            7   C1c C    25.6119  -19.0624
            8   C8y C    25.5975  -17.6628
            9   C7a C    24.4069  -19.7747
            10  O7a O    23.1874  -19.0874
            11  O6a O    24.4214  -21.1746
            12  C8x C    26.8035  -16.9561
            13  C8x C    26.7891  -15.5565
            14  C8x C    25.5697  -14.8693
            15  C8x C    24.3647  -15.5815
            16  C8x C    24.3793  -16.9812
            17  C1y C    21.9594  -19.8132
            18  C1x C    20.7542  -19.1336
            19  N1y N    19.5490  -19.8458
            20  C1x C    19.5631  -21.2458
            21  C1x C    20.7683  -21.9254
            22  C1x C    21.9736  -21.2132
            23  C1b C    18.3302  -19.1586
            24  C1a C    17.1230  -19.8720
            25  X   Cl   30.8735  -20.9800
BOND        26
            1     5   6 2
            2     6   1 1
            3     5   7 1
            4     8  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16   8 1
            10    7   8 1
            11    1   2 2
            12    7   9 1
            13    2   3 1
            14    9  10 1
            15    3   4 2
            16    9  11 2
            17    4   5 1
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   23  24 1
///
ENTRY       D01166                      Drug
NAME        Mafenide acetate (JAN/USP);
            Sulfamylon (TN)
FORMULA     C7H10N2O2S. C2H4O2
EXACT_MASS  246.0674
MOL_WEIGHT  246.2835
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
REMARK      ATC code: D06BA03
            Chemical structure group: DG00404
            Product (DG00404): D01166<US>
EFFICACY    Antibacterial (topical)
COMMENT     Sulfonamide
INTERACTION  
DBLINKS     CAS: 13009-99-9
            PubChem: 7848229
            ChEBI: 31792
            LigandBox: D01166
            NIKKAJI: J320.977F
ATOM        16
            1   C8y C    17.0100  -16.1700
            2   C8x C    15.8200  -15.4700
            3   C8x C    17.0100  -17.5000
            4   S4a S    18.1300  -15.4700
            5   C8x C    14.7000  -16.1000
            6   C8x C    15.8200  -18.1300
            7   O3c O    17.3600  -14.2100
            8   O3c O    19.4600  -14.7000
            9   N1a N    18.9700  -16.9400
            10  C8y C    14.7000  -17.5000
            11  C1b C    13.5100  -18.1300
            12  N1a N    12.3200  -17.5000
            13  C6a C    23.6600  -16.3800
            14  C1a C    24.9200  -17.0800
            15  O6a O    22.4700  -17.0800
            16  O6a O    23.6600  -14.9800
BOND        15
            1     1   4 1
            2     2   5 1
            3     3   6 2
            4     4   7 2
            5     4   8 2
            6     4   9 1
            7     5  10 2
            8    10  11 1
            9    11  12 1
            10    6  10 1
            11    1   2 2
            12    1   3 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       D01167                      Drug
NAME        Magnesium oxide (JP18/USP);
            Magmitt (TN)
FORMULA     MgO
EXACT_MASS  39.98
MOL_WEIGHT  40.3044
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01770  Laxative
             DG01979  Magnesium containing preparation
REMARK      Same as: C12567
            Therapeutic category: 2344 2355
            ATC code: A02AA02 A06AD02 A12CC10
            Product: D01167<JP>
            Product (mixture): D04364<JP> D08711<JP> D10793<JP/US>
EFFICACY    Antacid, Laxative, Pharmaceutic aid (sorbent)
INTERACTION  
DBLINKS     CAS: 1309-48-4
            PubChem: 7848230
            ChEBI: 31794
            NIKKAJI: J43.884G
ATOM        2
            1   Z   Mg   24.9553  -19.0697
            2   O0  O    26.9853  -19.0697
BOND        1
            1     1   2 2
///
ENTRY       D01168                      Drug
NAME        Potassium hydroxide (JP18/NF);
            Potassium hydroxide (TN)
FORMULA     KOH
EXACT_MASS  55.9664
MOL_WEIGHT  56.1056
REMARK      Same as: C12568
            Therapeutic category: 7190
            Product: D01168<JP>
            Product (mixture): D04809<JP> D06417<JP>
EFFICACY    Emollient, Pharmaceutic aid (alkalizing, caustic)
COMMENT     Component of Glycerin and potash solution [DR:D04809]
DBLINKS     CAS: 1310-58-3
            PubChem: 7848231
            ChEBI: 32035
            NIKKAJI: J43.933I
ATOM        2
            1   Z   K    22.5252  -16.1976
            2   O1a O    23.9252  -16.1976
BOND        1
            1     1   2 1
///
ENTRY       D01169                      Drug
NAME        Sodium hydroxide (JP18/NF);
            Sodium hydroxide (TN)
FORMULA     Na. OH
EXACT_MASS  39.9925
MOL_WEIGHT  39.9971
REMARK      Same as: C12569
            Therapeutic category: 7190
            Product: D01169<JP>
            Product (mixture): D06417<JP>
EFFICACY    Pharmaceutic aid (alkalizing, caustic)
DBLINKS     CAS: 1310-73-2
            PubChem: 7848232
            ChEBI: 32145
            NIKKAJI: J44.032I
ATOM        2
            1   Z   Na   26.2917  -18.0953 #+
            2   O0  O    29.8200  -18.1300 #-
BOND        0
///
ENTRY       D01170                      Drug
NAME        Zinc oxide (JP18/USP);
            Zinc oxide (TN)
FORMULA     ZnO
EXACT_MASS  79.9241
MOL_WEIGHT  81.4084
REMARK      Same as: C12570
            Therapeutic category: 2621 2649
            Product: D01170<JP>
            Product (mixture): D04797<JP> D04798<JP> D04802<JP> D04803<JP> D04857<JP> D04861<JP> D04873<JP>
EFFICACY    Astringent, Protectant (topical)
DBLINKS     CAS: 1314-13-2
            PubChem: 7848233
            ChEBI: 36560
            NIKKAJI: J44.263A
ATOM        2
            1   Z   Zn   23.5808  -18.6908
            2   O0  O    25.5408  -18.6908
BOND        1
            1     1   2 2
///
ENTRY       D01171                      Drug
NAME        Monatepil maleate (JAN/USAN)
FORMULA     C28H30FN3OS. C4H4O4
EXACT_MASS  591.2203
MOL_WEIGHT  591.6929
EFFICACY    Anti-anginal, Antihypertensive
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
DBLINKS     CAS: 132046-06-1
            PubChem: 7848234
            ChEBI: 177480 31862
            LigandBox: D01171
ATOM        42
            1   C1y C    26.9365  -18.7658
            2   C1x C    26.2026  -21.8515
            3   S2x S    27.6174  -21.8616
            4   C8y C    28.2040  -19.3905
            5   C8y C    28.5118  -20.7702
            6   C8x C    29.8607  -21.1935
            7   C8x C    30.9018  -20.2370
            8   C8x C    30.5938  -18.8571
            9   C8x C    29.2449  -18.4338
            10  C8y C    25.3309  -20.7363
            11  C8y C    25.6646  -19.3649
            12  C8x C    24.6438  -18.3903
            13  C8x C    23.2893  -18.7872
            14  C8x C    22.9558  -20.1586
            15  C8x C    23.9767  -21.1330
            16  N1b N    26.9488  -17.3527
            17  C5a C    28.1788  -16.6570
            18  O5a O    28.1913  -15.2440
            19  C1b C    29.3962  -17.3743
            20  C1b C    30.6262  -16.6785
            21  C1b C    31.8437  -17.3958
            22  N1y N    33.0522  -16.7125
            23  C1x C    34.2567  -17.4225
            24  C1x C    35.4754  -16.7335
            25  N1y N    35.4880  -15.3336
            26  C1x C    34.2835  -14.6236
            27  C1x C    33.0648  -15.3126
            28  C8y C    36.7098  -14.6428
            29  C8x C    37.8881  -15.3375
            30  C8x C    39.1068  -14.6485
            31  C8y C    39.1196  -13.2486
            32  C8x C    37.9412  -12.5539
            33  C8x C    36.6525  -13.2429
            34  X   F    40.3542  -12.5508
            35  C6a C    39.6385  -20.2162
            36  C2b C    38.9634  -19.0515
            37  O6a O    39.0389  -21.4564
            38  O6a O    40.9891  -20.2099
            39  C2b C    37.3465  -19.0577
            40  C6a C    36.6775  -20.2285
            41  O6a O    35.3269  -20.2285
            42  O6a O    37.3590  -21.4625
BOND        45
            1     7   8 1
            2    19  20 1
            3     8   9 2
            4    20  21 1
            5     9   4 1
            6     2   3 1
            7    11   1 1
            8     1   4 1
            9    10   2 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    5   3 1
            17    1  16 1
            18    4   5 2
            19   16  17 1
            20    5   6 1
            21   17  18 2
            22    6   7 2
            23   17  19 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   35  36 1
            40   35  37 1
            41   35  38 2
            42   36  39 2
            43   39  40 1
            44   40  41 1
            45   40  42 2
///
ENTRY       D01172                      Drug
NAME        Diphenylpyraline hydrochloride (JAN);
            Hispril (TN);
            Vena (TN)
FORMULA     C19H23NO. HCl
EXACT_MASS  317.1546
MOL_WEIGHT  317.853
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Respiratory system agent
             DG01616  Xanthine derivative
REMARK      ATC code: R06AA07
            Chemical structure group: DG01094
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 132-18-3
            PubChem: 7848235
            ChEBI: 31508
            LigandBox: D01172
            NIKKAJI: J422.608I
ATOM        22
            1   C8x C    15.8965  -18.3777
            2   C8x C    15.8965  -19.7781
            3   C8x C    17.1122  -20.4783
            4   C8x C    18.3208  -19.7781
            5   C8y C    18.3208  -18.3777
            6   C8x C    17.1122  -17.6775
            7   C1c C    19.5341  -17.6783
            8   C8y C    20.7462  -18.3795
            9   O2a O    19.5351  -16.2779
            10  C8x C    20.7398  -19.7779
            11  C8x C    21.9519  -20.4789
            12  C8x C    23.1653  -19.7798
            13  C8x C    23.1663  -18.3794
            14  C8x C    21.9540  -17.6782
            15  C1y C    20.7485  -15.5788
            16  C1x C    21.9589  -16.2788
            17  C1x C    23.1722  -15.5796
            18  N1y N    23.1733  -14.1792
            19  C1x C    21.9609  -13.4780
            20  C1x C    20.7478  -14.1773
            21  C1a C    24.3866  -13.4799
            22  X   Cl   27.6442  -16.9632
BOND        23
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     8  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   8 1
            10    9  15 1
            11    5   7 1
            12    7   8 1
            13    1   2 2
            14    7   9 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  15 1
            21    2   3 1
            22   18  21 1
            23    3   4 2
///
ENTRY       D01173                      Drug
NAME        Cilnidipine (JP18/INN);
            Atelec (TN)
FORMULA     C27H28N2O7
EXACT_MASS  492.1897
MOL_WEIGHT  492.5204
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
              DG01572  Calcium channel N type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C08CA14
            Product: D01173<JP>
            Product (mixture): D10525<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            CACNA1B [HSA:774] [KO:K04849]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 132203-70-4
            PubChem: 7848236
            ChEBI: 31399
            LigandBox: D01173
            NIKKAJI: J862.466F
ATOM        36
            1   C2y C    24.6047  -12.8785
            2   C2y C    24.6047  -14.2686
            3   C1y C    25.8115  -14.9635
            4   C2y C    27.0112  -14.2686
            5   C2y C    27.0112  -12.8785
            6   N1x N    25.8115  -12.1834
            7   C8y C    25.8132  -16.3537
            8   C8x C    24.6163  -17.0454
            9   C8x C    24.6181  -18.4355
            10  C8x C    25.8229  -19.1291
            11  C8y C    27.0259  -18.4325
            12  C8x C    27.0242  -17.0424
            13  N2b N    28.2307  -19.1260 #+
            14  C7a C    28.2157  -14.9626
            15  O6a O    28.2167  -16.3527
            16  O7a O    29.4188  -14.2667
            17  C1b C    30.6233  -14.9609
            18  C2b C    31.8267  -14.2648
            19  C2b C    33.2121  -14.2614
            20  C1a C    28.2157  -12.1842
            21  C1a C    23.4012  -12.1827
            22  C7a C    23.4012  -14.9641
            23  O7a O    22.1970  -14.2697
            24  O6a O    23.4019  -16.3542
            25  C1b C    20.9934  -14.9654
            26  C1b C    19.7892  -14.2709
            27  O2a O    18.5858  -14.9666
            28  O3a O    29.7117  -18.1514
            29  O3a O    28.2324  -20.5161 #-
            30  C8y C    34.4127  -13.5593
            31  C8x C    34.4749  -12.1687
            32  C1a C    17.3815  -14.2723
            33  C8x C    35.5926  -14.3129
            34  C8x C    36.9051  -13.6678
            35  C8x C    36.8974  -12.2772
            36  C8x C    35.7174  -11.5236
BOND        38
            1     3   4 1
            2    17  18 1
            3     4   5 2
            4    18  19 2
            5     5   6 1
            6     5  20 1
            7     7   8 2
            8     1  21 1
            9     8   9 1
            10    2  22 1
            11    9  10 2
            12   22  23 1
            13   10  11 1
            14   22  24 2
            15   11  12 2
            16   23  25 1
            17   12   7 1
            18   25  26 1
            19    6   1 1
            20   26  27 1
            21   11  13 1
            22   13  28 2
            23   13  29 1
            24    4  14 1
            25   19  30 1
            26    3   7 1
            27   14  15 2
            28    1   2 2
            29   14  16 1
            30    2   3 1
            31   31  30 1
            32   16  17 1
            33   27  32 1
            34   30  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   31  36 2
///
ENTRY       D01174                      Drug
NAME        Pheniramine maleate (JAN/USP)
FORMULA     C16H20N2. C4H4O4
EXACT_MASS  356.1736
MOL_WEIGHT  356.4156
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C12574
            ATC code: D04AA16 R06AB05
            Chemical structure group: DG01100
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Pheniramine derivative
            Componen of Naphcon-A (TN)
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 132-20-7
            PubChem: 7848237
            ChEBI: 31990
            LigandBox: D01174
            NIKKAJI: J422.609G
ATOM        26
            1   C8x C    23.7732  -20.5940
            2   C8x C    23.7732  -22.0189
            3   C8x C    22.5362  -22.7313
            4   C8x C    21.3065  -22.0189
            5   C8y C    21.3065  -20.5940
            6   N5x N    22.5362  -19.8815
            7   C1c C    20.0720  -19.8824
            8   C8y C    18.8386  -20.5959
            9   C1b C    20.0709  -18.4575
            10  C8x C    18.8452  -22.0187
            11  C8x C    17.6119  -22.7320
            12  C8x C    16.3773  -22.0206
            13  C8x C    16.3763  -20.5957
            14  C8x C    17.6098  -19.8822
            15  C1b C    21.3045  -17.7442
            16  N1c N    21.3034  -16.3194
            17  C1a C    22.5368  -15.6061
            18  C1a C    20.0689  -15.6078
            19  C6a C    31.4718  -19.5879
            20  C2b C    30.8228  -18.4682
            21  O6a O    30.8287  -20.7135
            22  O6a O    32.7703  -19.5819
            23  C2b C    29.1284  -18.4741
            24  C6a C    28.4852  -19.5997
            25  O6a O    27.1868  -19.5997
            26  O6a O    29.1403  -20.7194
BOND        26
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   8 1
            6     9  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11   16  18 1
            12    1   2 2
            13    7   9 1
            14    2   3 1
            15    3   4 2
            16    4   5 1
            17    5   6 2
            18    6   1 1
            19    8  10 2
            20   24  25 1
            21   24  26 2
            22   19  20 1
            23   19  21 1
            24   19  22 2
            25   20  23 2
            26   23  24 1
///
ENTRY       D01175                      Drug
NAME        Carpronium chloride (JAN/INN);
            Actinamin (TN);
            Furozin (TN)
FORMULA     C8H18NO2. Cl
EXACT_MASS  195.1026
MOL_WEIGHT  195.687
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
REMARK      Therapeutic category: 2679
            Chemical structure group: DG01289
            Product (DG01289): D01175<JP> D09752<JP>
EFFICACY    Hair growth stimulant, Muscarinic acetylcholine receptor agonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 13254-33-6
            PubChem: 7848238
            ChEBI: 31362
            LigandBox: D01175
            NIKKAJI: J220.417G
ATOM        12
            1   N1d N    20.0900  -17.0100 #+
            2   C1b C    21.2100  -17.6400
            3   C1a C    19.3200  -15.5400
            4   C1a C    18.6200  -17.0100
            5   C1a C    19.3200  -18.4100
            6   C1b C    22.3300  -17.0100
            7   C1b C    23.5200  -17.6400
            8   C7a C    24.6400  -17.0100
            9   O7a O    25.7600  -17.6400
            10  O6a O    24.6400  -15.6100
            11  C1a C    26.9645  -16.9265
            12  X   Cl   29.6800  -17.2900 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
///
ENTRY       D01176                      Drug
NAME        Blonanserin (JAN/INN);
            AD 5423
FORMULA     C23H30FN3
EXACT_MASS  367.2424
MOL_WEIGHT  367.5028
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            Product: D01176<JP>
EFFICACY    Antipsychotic
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 132810-10-7
            PubChem: 7848239
            ChEBI: 31296
            LigandBox: D01176
ATOM        27
            1   C8y C    18.6615  -14.9275
            2   C8y C    18.6615  -16.3259
            3   C8y C    19.8755  -17.0251
            4   C8x C    21.0824  -16.3259
            5   C8y C    21.0824  -14.9275
            6   N5x N    19.8755  -14.2283
            7   C1x C    17.6737  -17.3297
            8   C1x C    16.2651  -17.3297
            9   C1x C    17.6737  -13.9339
            10  C1x C    15.2715  -16.3301
            11  C1x C    16.2651  -13.9339
            12  C1x C    15.2715  -14.9275
            13  N1y N    22.2940  -14.2292
            14  C8y C    19.8772  -18.4235
            15  C8x C    18.6681  -19.1227
            16  C8x C    18.6698  -20.5211
            17  C8y C    19.8818  -21.2187
            18  C8x C    21.0920  -20.5180
            19  C8x C    21.0902  -19.1196
            20  X   F    19.8836  -22.6171
            21  C1x C    23.5010  -14.9299
            22  C1x C    24.7126  -14.2315
            23  N1y N    24.7136  -12.8331
            24  C1x C    23.5032  -12.1331
            25  C1x C    22.2916  -12.8313
            26  C1b C    25.9252  -12.1348
            27  C1a C    27.1358  -12.8350
BOND        30
            1     5  13 1
            2     3  14 1
            3     1   2 2
            4     2   3 1
            5     3   4 2
            6     4   5 1
            7     5   6 2
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  18 1
            12   18  19 2
            13   19  14 1
            14    2   7 1
            15   17  20 1
            16    7   8 1
            17    1   9 1
            18    8  10 1
            19    9  11 1
            20   10  12 1
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  13 1
            27   11  12 1
            28   23  26 1
            29    6   1 1
            30   26  27 1
///
ENTRY       D01177                      Drug
NAME        Remifentanil hydrochloride (JAN/USAN);
            Ultiva (TN)
FORMULA     C20H28N2O5. HCl
EXACT_MASS  412.1765
MOL_WEIGHT  412.9077
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 8219
            ATC code: N01AH06
            Chemical structure group: DG00795
            Product (DG00795): D01177<JP/US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 132539-07-2
            PubChem: 7848240
            ChEBI: 32091
            LigandBox: D01177
ATOM        28
            1   X   Cl   29.6535  -25.6624
            2   C8x C    16.9400  -27.3700
            3   C8x C    16.9400  -28.8400
            4   C8x C    18.1300  -29.5400
            5   C8x C    19.3900  -28.8400
            6   C8y C    19.3900  -27.3700
            7   C8x C    18.1300  -26.6000
            8   N1c N    20.6500  -26.6000
            9   C1z C    21.9100  -27.3700
            10  C1x C    21.9100  -28.8400
            11  C1x C    23.1000  -29.5400
            12  N1y N    24.3600  -28.8400
            13  C1x C    24.3600  -27.3700
            14  C1x C    23.1000  -26.6000
            15  C1b C    25.6200  -29.5400
            16  C1b C    26.8100  -28.8400
            17  C7a C    28.0700  -29.5400
            18  C5a C    20.6500  -25.2000
            19  O5a O    19.3900  -24.5000
            20  C1b C    21.9100  -24.5000
            21  C1a C    23.1000  -25.2000
            22  C7a C    21.1400  -28.5600
            23  O7a O    29.3300  -28.8400
            24  C1a C    30.5200  -29.5400
            25  O6a O    28.0000  -30.9400
            26  O7a O    21.1400  -29.9600
            27  C1a C    19.9276  -30.6600
            28  O6a O    19.9373  -28.1635
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18    8  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22    9  22 1
            23   17  23 1
            24   23  24 1
            25   17  25 2
            26   22  26 1
            27   26  27 1
            28   22  28 2
///
ENTRY       D01178                      Drug
NAME        Phenethicillin potassium (JP18);
            Pheneticillin potassium;
            Syncillin (TN);
            Synthepen (TN)
FORMULA     C17H19N2O5S. K
EXACT_MASS  402.0652
MOL_WEIGHT  402.5065
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE05
            Chemical structure group: DG00538
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 132-93-4
            PubChem: 7848241
            ChEBI: 31987
            LigandBox: D01178
            NIKKAJI: J5.579D
ATOM        26
            1   C1y C    27.7000  -14.5226
            2   C5x C    27.7000  -15.9274
            3   N1y N    29.1049  -15.9274
            4   C1y C    29.1049  -14.5226
            5   C1y C    30.4394  -16.3488
            6   C1z C    31.2822  -15.2249
            7   S2x S    30.4394  -14.1010
            8   C1a C    32.2657  -16.2083
            9   C1a C    32.2657  -14.2415
            10  C6a C    30.9311  -17.6833
            11  O6a O    32.3358  -17.6833 #-
            12  O6a O    30.0881  -18.8071
            13  N1b N    26.5059  -13.8201
            14  C5a C    25.3118  -14.5226
            15  O5x O    26.5059  -16.6297
            16  O5a O    25.3118  -15.9274
            17  C1c C    24.0923  -13.8250
            18  O2a O    22.8999  -14.5203
            19  C8y C    21.6863  -13.8196
            20  C1a C    24.0863  -12.4600
            21  C8x C    21.6860  -12.3901
            22  C8x C    20.4735  -11.6903
            23  C8x C    19.2612  -12.3905
            24  C8x C    19.2614  -13.8201
            25  C8x C    20.4740  -14.5198
            26  Z   K    33.8100  -17.7100 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
///
ENTRY       D01179                      Drug
NAME        Duloxetine hydrochloride (JAN/USP);
            Cymbalta (TN);
            Yentreve (TN)
FORMULA     C18H19NOS. HCl
EXACT_MASS  333.0954
MOL_WEIGHT  333.8755
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 1179 1190
            ATC code: N06AX21
            Chemical structure group: DG00962
            Product (DG00962): D01179<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Generalized anxiety disorder [DS:H01662]
            Diabetic peripheral neuropathic pain [DS:H01459]
            Fibromyalgia [DS:H01636]
COMMENT     Fluoxetine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 136434-34-9
            PubChem: 7848242
            ChEBI: 31526
            LigandBox: D01179
ATOM        22
            1   S2x S    17.1214  -19.0627
            2   C8x C    15.9783  -19.8891
            3   C8x C    16.4140  -21.2272
            4   C8x C    17.8216  -21.2272
            5   C8y C    18.2576  -19.8891
            6   C1c C    19.4627  -19.1831
            7   C1b C    20.6722  -19.8833
            8   C1b C    21.8817  -19.1831
            9   N1b N    23.0912  -19.8833
            10  C1a C    24.3007  -19.1831
            11  O2a O    19.4589  -17.7826
            12  C8y C    20.6699  -17.0791
            13  C8x C    21.8781  -17.7788
            14  C8x C    23.0891  -17.0756
            15  C8x C    23.0856  -15.6751
            16  C8y C    20.6599  -15.6814
            17  C8y C    21.8696  -14.9832
            18  C8x C    21.8698  -13.5864
            19  C8x C    20.6603  -12.8879
            20  C8x C    19.4506  -13.5861
            21  C8x C    19.4504  -14.9828
            22  X   Cl   27.5966  -17.5067
BOND        23
            1     4   5 2
            2     6  11 1 #Up
            3     5   1 1
            4    11  12 1
            5     2   3 2
            6     5   6 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  17 1
            11   16  12 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15    8   9 1
            16    3   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1
            23    9  10 1
///
ENTRY       D01180                      Drug
NAME        Trilostane (JAN/USAN);
            Desopan (TN);
            Modrenal (TN)
FORMULA     C20H27NO3
EXACT_MASS  329.1991
MOL_WEIGHT  329.4333
REMARK      Same as: C12580
            Therapeutic category: 2499
            ATC code: H02CA01
            Product: D01180<JP>
EFFICACY    Antisecretory (hormone), Adrenocortical hormone biosynthesis inhibitor
COMMENT     Androstene derivative
TARGET      HSD3B [HSA:3283 3284] [KO:K00070]
INTERACTION  
DBLINKS     CAS: 13647-35-3
            PubChem: 7848243
            ChEBI: 32260
            LigandBox: D01180
            NIKKAJI: J108.016D
ATOM        24
            1   C2y C    21.9478  -18.5968
            2   C2y C    21.9478  -19.9662
            3   C1x C    23.1401  -17.9120
            4   C1z C    24.3252  -18.5968
            5   C1x C    25.4984  -20.6561
            6   C1x C    26.6906  -19.9765
            7   C1y C    25.5103  -17.9171
            8   C1y C    26.6906  -18.6100
            9   C1x C    26.7135  -15.8782
            10  C1x C    25.4518  -16.5514
            11  C1z C    27.8869  -16.5712
            12  C1y C    27.8771  -17.9326
            13  C1x C    30.2816  -17.9151
            14  C1x C    30.3217  -16.6003
            15  C1y C    29.0777  -15.9048
            16  O1a O    29.0945  -14.5357
            17  C1a C    27.8845  -15.2013
            18  C1a C    24.3126  -17.2273
            19  C1z C    24.3892  -19.9662
            20  C1y C    23.1392  -20.6513
            21  O2x O    24.3314  -21.3317
            22  O1a O    20.7656  -20.6512
            23  C3b C    20.7658  -17.9113
            24  N3a N    19.5688  -17.2202
BOND        28
            1    19   5 1
            2     5   6 1
            3     6   8 1
            4    11  12 1
            5    13  14 1
            6    14  15 1
            7    15  11 1
            8    12  13 1
            9     7   4 1
            10   15  16 1 #Up
            11    4   3 1
            12   11  17 1 #Up
            13    3   1 1
            14    1   2 2
            15    7   8 1
            16    4  18 1 #Up
            17    8  12 1
            18   11   9 1
            19    9  10 1
            20   19  20 1
            21   19  21 1 #Down
            22   20  21 1 #Down
            23   10   7 1
            24    2  22 1
            25    2  20 1
            26    1  23 1
            27    4  19 1
            28   23  24 3
///
ENTRY       D01181                      Drug
NAME        Iobitridol (JAN/INN)
FORMULA     C20H28I3N3O9
EXACT_MASS  834.896
MOL_WEIGHT  835.1644
REMARK      ATC code: V08AB11
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 136949-58-1
            PubChem: 7848244
            ChEBI: 31701
            LigandBox: D01181
            NIKKAJI: J550.711A
ATOM        35
            1   C5a C    24.6571  -15.0896
            2   N1c N    25.8720  -14.3903
            3   O5a O    23.4442  -14.3872
            4   C1b C    27.0775  -15.0896
            5   C1c C    28.2881  -14.3887
            6   C1b C    29.4987  -15.0896
            7   O1a O    30.7093  -14.3887
            8   C1a C    25.8744  -12.9885
            9   O1a O    28.2881  -12.9870
            10  C8y C    24.6561  -16.4842
            11  C8y C    25.8738  -17.1851
            12  C8y C    25.8738  -18.5868
            13  C8y C    24.6570  -19.2877
            14  C8y C    23.4472  -18.5868
            15  C8y C    23.4472  -17.1851
            16  X   I    24.6553  -20.6894
            17  X   I    22.2327  -16.4852
            18  X   I    27.0875  -16.4837
            19  C5a C    22.2327  -19.2868
            20  N1c N    21.0243  -18.5799
            21  C1b C    19.8137  -19.2807
            22  C1c C    18.6031  -18.5799
            23  C1b C    17.3925  -19.2807
            24  O1a O    16.1819  -18.5799
            25  O5a O    22.2281  -20.6886
            26  C1a C    21.0276  -17.1781
            27  O1a O    18.6031  -17.1781
            28  N1b N    27.0844  -19.2877
            29  C5a C    28.2950  -18.5940
            30  C1c C    29.5056  -19.2948
            31  C1b C    30.7162  -18.6011
            32  O1a O    31.9268  -19.3020
            33  O5a O    28.2981  -17.1922
            34  C1b C    29.5726  -20.6966
            35  O1a O    30.7150  -21.4002
BOND        35
            1     5   6 1
            2     6   7 1
            3     2   8 1
            4     5   9 1
            5    10   1 1
            6     1   2 1
            7     1   3 2
            8     2   4 1
            9     4   5 1
            10   12  13 1
            11   22  27 1
            12   11  18 1
            13   12  28 1
            14   13  14 2
            15   28  29 1
            16   14  19 1
            17   29  30 1
            18   14  15 1
            19   30  31 1
            20   19  20 1
            21   31  32 1
            22   15  10 2
            23   29  33 2
            24   20  21 1
            25   30  34 1
            26   10  11 1
            27   34  35 1
            28   21  22 1
            29   22  23 1
            30   13  16 1
            31   23  24 1
            32   11  12 2
            33   19  25 2
            34   15  17 1
            35   20  26 1
///
ENTRY       D01182                      Drug
NAME        Alprenolol hydrochloride (JP18/USAN);
            Regletin (TN)
FORMULA     C15H23NO2. HCl
EXACT_MASS  285.1496
MOL_WEIGHT  285.8096
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AA01
            Chemical structure group: DG00303
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 13707-88-5
            PubChem: 7848245
            ChEBI: 31191
            LigandBox: D01182
            NIKKAJI: J280.755F
ATOM        19
            1   C1b C    12.2500   -5.1800
            2   C1c C    13.4400   -5.8800
            3   C1b C    14.6300   -5.1800
            4   N1b N    15.8200   -5.8800
            5   C1c C    17.0800   -5.1800
            6   C1a C    18.2700   -5.8800
            7   O2a O    10.9900   -5.8800
            8   O1a O    13.4400   -7.2800
            9   C1a C    17.0800   -3.7800
            10  C8y C    10.9900   -7.2800
            11  C8y C     9.7776   -7.9800
            12  C8x C     9.7776   -9.3800
            13  C8x C    10.9900  -10.0800
            14  C8x C    12.2024   -9.3800
            15  C8x C    12.2024   -7.9800
            16  C1b C     8.5821   -7.2896
            17  C2b C     7.3947   -7.9751
            18  C2a C     7.3947   -9.3751
            19  X   Cl   16.8000   -9.1700
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   8 1
            6     7   1 1
            7     5   9 1
            8     1   2 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 2
///
ENTRY       D01183                      Drug
NAME        Tolfenamic acid (JAN/INN);
            Clotam (TN)
FORMULA     C14H12ClNO2
EXACT_MASS  261.0557
MOL_WEIGHT  261.7036
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      ATC code: M01AG02
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 13710-19-5
            PubChem: 7848246
            ChEBI: 32243
            PDB-CCD: TLF
            LigandBox: D01183
            NIKKAJI: J3.125I
ATOM        18
            1   C8x C    14.4187  -16.5148
            2   C8x C    14.4187  -17.9143
            3   C8x C    15.6307  -18.6140
            4   C8x C    16.8427  -17.9143
            5   C8y C    16.8427  -16.5148
            6   C8y C    15.6307  -15.8150
            7   C8x C    19.2668  -17.9143
            8   C8y C    19.2668  -16.5148
            9   N1b N    18.0548  -15.8150
            10  C8x C    20.4789  -18.6140
            11  C8x C    21.6909  -17.9143
            12  C8y C    21.6909  -16.5148
            13  C8y C    20.4789  -15.8150
            14  C6a C    15.6307  -14.4157
            15  O6a O    14.4019  -13.7060
            16  O6a O    16.8258  -13.7255
            17  X   Cl   22.9069  -15.8127
            18  C1a C    20.4790  -14.4203
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16   14  15 2
            17   14  16 1
            18   12  17 1
            19   13  18 1
///
ENTRY       D01184                      Drug
NAME        Octotiamine (JAN/INN);
            Neuvita (TN);
            Puroffit (TN)
FORMULA     C23H36N4O5S3
EXACT_MASS  544.1848
MOL_WEIGHT  544.7507
REMARK      Therapeutic category: 3122
            Product: D01184<JP>
            Product (mixture): D04917<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 137-86-0
            PubChem: 7848247
            ChEBI: 31930
            LigandBox: D01184
            NIKKAJI: J2.531C
ATOM        35
            1   C1b C    15.1200  -14.9800
            2   N1c N    16.3100  -15.6800
            3   C8y C    13.9300  -15.6800
            4   C4a C    17.5000  -14.9800
            5   C2c C    16.3100  -17.0800
            6   C2c C    17.5000  -17.7800
            7   C1a C    15.1200  -17.7800
            8   S3a S    18.6900  -17.0800
            9   C1b C    17.5000  -19.1800
            10  S3a S    19.8800  -17.7800
            11  C1b C    18.6900  -19.8800
            12  O1a O    19.8800  -19.1800
            13  O4a O    18.6900  -15.6800
            14  C8y C    12.7400  -14.9800
            15  N5x N    11.4800  -15.6800
            16  C8y C    11.4800  -17.0800
            17  N5x N    12.6700  -17.7800
            18  C8x C    13.9300  -17.0800
            19  C1a C    10.2900  -17.7800
            20  N1a N    12.7400  -13.5800
            21  C1b C    21.0700  -17.0800
            22  C1b C    22.2600  -17.7800
            23  C1c C    23.4500  -17.0800
            24  C1b C    24.6400  -17.7800
            25  C1b C    25.8300  -17.0800
            26  C1b C    27.0200  -17.7800
            27  C1b C    28.2100  -17.0800
            28  C7a C    29.4000  -17.7800
            29  O7a O    30.5900  -17.0800
            30  C1a C    31.7800  -17.7800
            31  S2a S    23.4500  -15.6800
            32  C5a C    24.6400  -14.9800
            33  C1a C    25.8300  -15.6800
            34  O5a O    24.6400  -13.5800
            35  O6a O    29.4000  -19.1800
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12    4  13 2
            13    3  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18    3  18 1
            19   16  19 1
            20   14  20 1
            21   10  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   23  31 1
            32   31  32 1
            33   32  33 1
            34   32  34 2
            35   28  35 2
///
ENTRY       D01185                      Drug
NAME        Protizinic acid (JAN/INN)
FORMULA     C17H17NO3S
EXACT_MASS  315.0929
MOL_WEIGHT  315.3868
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 13799-03-6
            PubChem: 7848248
            ChEBI: 32067
            LigandBox: D01185
            NIKKAJI: J3.126G
ATOM        22
            1   C8x C    17.8873  -16.1868
            2   C8y C    17.8873  -17.5882
            3   C8x C    19.1039  -18.2889
            4   C8x C    19.1039  -15.4861
            5   C8y C    20.3134  -16.1868
            6   C8y C    20.3072  -17.5882
            7   S2x S    21.5179  -18.2942
            8   N1y N    21.5299  -15.4914
            9   C8y C    22.7406  -16.1972
            10  C8y C    22.7278  -17.5950
            11  C8x C    23.9320  -18.3047
            12  C8x C    25.1488  -17.6169
            13  C8y C    25.1615  -16.2191
            14  C8x C    23.9573  -15.5094
            15  C1c C    26.3815  -15.5294
            16  C6a C    27.5887  -16.2412
            17  C1a C    26.3940  -14.1282
            18  O6a O    27.5760  -17.6424
            19  O6a O    28.8085  -15.5515
            20  C1a C    21.5359  -14.0900
            21  O2a O    16.6740  -18.2896
            22  C1a C    15.4600  -17.5896
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   6 2
            11   13  15 1
            12    6   7 1
            13   15  16 1
            14    7  10 1
            15   15  17 1
            16    9   8 1
            17   16  18 2
            18    8   5 1
            19   16  19 1
            20    5   4 1
            21    8  20 1
            22    4   1 2
            23    2  21 1
            24   21  22 1
///
ENTRY       D01186                      Drug
NAME        Deferoxamine mesylate (USP);
            Deferoxamine mesilate (JP18);
            Desferal (TN)
FORMULA     C25H48N6O8. CH4SO3
EXACT_MASS  656.3415
MOL_WEIGHT  656.7897
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
REMARK      Therapeutic category: 3929
            ATC code: V03AC01
            Chemical structure group: DG01159
            Product (DG01159): D01186<JP/US>
EFFICACY    Antidote (iron), Chelating agent
INTERACTION  
DBLINKS     CAS: 138-14-7
            PubChem: 7848249
            ChEBI: 31460
            LigandBox: D01186
            NIKKAJI: J401.304B
ATOM        44
            1   S4a S    36.0451  -17.9825
            2   C1a C    34.6985  -17.9757
            3   O1d O    37.3917  -17.9825
            4   O1d O    36.0382  -19.3291
            5   O1d O    36.0382  -16.6361
            6   C5a C    19.8081  -14.1098
            7   C1a C    17.9754  -14.7872
            8   N1c N    20.9819  -14.7872
            9   O5a O    19.8081  -12.7626
            10  C1b C    22.1477  -14.1098
            11  O1b O    20.9819  -16.1343
            12  C1b C    23.3215  -14.7872
            13  C1b C    24.4873  -14.1098
            14  C1b C    25.6610  -14.7872
            15  C1b C    26.8271  -14.1098
            16  N1b N    27.9928  -14.7872
            17  C5a C    29.1589  -14.1098
            18  C1b C    30.3326  -14.7872
            19  O5a O    29.1589  -12.7626
            20  C1b C    31.4985  -14.1098
            21  C5a C    33.2120  -14.7872
            22  N1c N    34.3777  -14.1098
            23  O5a O    33.2120  -16.1343
            24  C1b C    35.5516  -14.7872
            25  O1b O    34.3777  -12.7626
            26  C1b C    36.7375  -14.1328
            27  C1b C    37.9062  -14.8075
            28  N1a N    39.0747  -14.1328
            29  C5a C    19.8081  -14.1098
            30  N1c N    20.9819  -14.7872
            31  O5a O    19.8081  -12.7626
            32  C1b C    22.1477  -14.1098
            33  O1b O    20.9819  -16.1343
            34  C1b C    23.3215  -14.7872
            35  C1b C    24.4873  -14.1098
            36  C1b C    25.6610  -14.7872
            37  C1b C    26.8271  -14.1098
            38  N1b N    27.9928  -14.7872
            39  C5a C    29.1589  -14.1098
            40  C1b C    30.3326  -14.7872
            41  O5a O    29.1589  -12.7626
            42  C1b C    31.4985  -14.1098
            43  C1b C    35.5516  -14.7872
            44  C1b C    36.7375  -14.1328
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5    21  22 1
            6    21  23 2
            7    22  25 1
            8    27  28 1
            9     6   7 1
            10    6   8 1
            11    6   9 2
            12    8  10 1
            13    8  11 1
            14   10  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  29 1
            24   29  30 1
            25   29  31 2
            26   30  32 1
            27   30  33 1
            28   32  34 1
            29   34  35 1
            30   35  36 1
            31   36  37 1
            32   37  38 1
            33   38  39 1
            34   39  40 1
            35   39  41 2
            36   40  42 1
            37   42  21 1
            38   22  24 1
            39   24  26 1
            40   26  43 1
            41   43  44 1
            42   44  27 1
BRACKET     1    19.2500  -16.4500   19.2500  -12.1100
            1    31.7100  -12.1100   31.7100  -16.4500
            1  2
  ORIGINAL  1    6   8   9  10  11  12  13  14  15  16  17  18  19  20
  REPEAT    1   29  30  31  32  33  34  35  36  37  38  39  40  41  42
            2    35.4200  -15.6800   35.4200  -13.7900
            2    36.8900  -13.7900   36.8900  -15.6800
            2  2
  ORIGINAL  2   24  26
  REPEAT    2   43  44
///
ENTRY       D01187                      Drug
NAME        Betazole hydrochloride (JAN);
            Histalog (TN)
FORMULA     C5H9N3. 2HCl
EXACT_MASS  183.033
MOL_WEIGHT  184.0669
REMARK      ATC code: V04CG02
EFFICACY    Diagnostic (gastric function), Gastric stimulant, H2 receptor agonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
DBLINKS     CAS: 138-92-1
            PubChem: 7848250
            ChEBI: 31280
            LigandBox: D01187
            NIKKAJI: J245.093C
ATOM        10
            1   X   Cl   31.2423  -20.1181
            2   C8y C    23.4465  -19.3112
            3   C1b C    24.6580  -18.6117
            4   C1b C    25.8693  -19.3112
            5   N1a N    27.0808  -18.6117
            6   N5x N    23.0110  -20.6408
            7   C8x C    22.3116  -18.4859
            8   C8x C    21.1769  -19.3112
            9   N4x N    21.6122  -20.6408
            10  X   Cl   31.2423  -20.1181
BOND        8
            1     4   5 1
            2     2   3 1
            3     3   4 1
            4     6   2 2
            5     2   7 1
            6     7   8 2
            7     8   9 1
            8     9   6 1
BRACKET     1    29.4000  -20.7200   29.4000  -19.4600
            1    31.9900  -19.4600   31.9900  -20.7200
            1  2
  ORIGINAL  1    1
  REPEAT    1   10
///
ENTRY       D01188                      Drug
NAME        Pimilprost (JAN/INN)
FORMULA     C23H40O5
EXACT_MASS  396.2876
MOL_WEIGHT  396.5607
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
EFFICACY    Anti-ulcerative (skin), Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 139403-31-9
            PubChem: 7848251
            ChEBI: 32002
            LigandBox: D01188
            NIKKAJI: J561.793F
ATOM        28
            1   C1x C     7.8400  -22.3300
            2   C1y C     8.6100  -23.4500
            3   C1y C     9.9400  -22.9600
            4   C1y C     9.9400  -21.5600
            5   C1y C     8.6100  -21.1400
            6   C2b C    11.2000  -23.6600
            7   C2b C    12.3900  -22.9600
            8   C1c C    13.5800  -23.5900
            9   C1b C    14.7700  -22.8900
            10  C1c C    16.0300  -23.5900
            11  C1b C    17.2200  -22.8900
            12  C1b C    18.4100  -23.5900
            13  C1b C    19.6700  -22.8900
            14  C1a C    20.8600  -23.5900
            15  O1a O    13.5800  -24.9900
            16  C1a C    16.0300  -24.9900
            17  O1a O     8.1900  -24.7800
            18  C1x C    10.7800  -20.4400
            19  C1y C     9.9400  -19.3200
            20  C1x C     8.6100  -19.7400
            21  C1b C    10.3600  -17.9900
            22  C1b C    11.5500  -17.2900
            23  O2a O    12.7400  -17.9900
            24  C1b C    13.9300  -17.2900
            25  C7a C    15.1200  -17.9900
            26  O7a O    16.3100  -17.2900
            27  O6a O    15.1200  -19.3900
            28  C1a C    17.5000  -17.9900
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  15 1 #Down
            16   10  16 1 #Down
            17    2  17 1 #Down
            18    4  18 1 #Down
            19   18  19 1
            20   19  20 1
            21    5  20 1 #Down
            22   19  21 1 #Up
            23   22  23 1
            24   22  21 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   26  28 1
///
ENTRY       D01189                      Drug
NAME        Metiazinic acid (JAN/INN)
FORMULA     C15H13NO2S
EXACT_MASS  271.0667
MOL_WEIGHT  271.3342
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 13993-65-2
            PubChem: 7848252
            ChEBI: 31838
            LigandBox: D01189
            NIKKAJI: J3.128C
ATOM        19
            1   C8x C    20.0900   -8.9600
            2   C8x C    20.0900  -10.3600
            3   C8x C    21.3024  -11.0600
            4   C8y C    22.5149  -10.3600
            5   C8y C    22.5149   -8.9600
            6   C8x C    21.3024   -8.2600
            7   S2x S    23.7273  -11.0600
            8   C8y C    24.9397  -10.3600
            9   C8y C    24.9397   -8.9600
            10  N4y N    23.7273   -8.2600
            11  C8x C    26.1522  -11.0600
            12  C8x C    27.3646  -10.3600
            13  C8y C    27.3646   -8.9600
            14  C8x C    26.1522   -8.2600
            15  C1a C    23.7273   -6.8600
            16  C1b C    28.5811   -8.2577
            17  C6a C    29.7786   -8.9492
            18  O6a O    30.9649   -8.2643
            19  O6a O    29.7787  -10.3597
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
///
ENTRY       D01190                      Drug
NAME        Ethylphenacemide (JAN);
            Pheneturide (INN)
FORMULA     C11H14N2O2
EXACT_MASS  206.1055
MOL_WEIGHT  206.2411
REMARK      Same as: C12590
            ATC code: N03AX13
EFFICACY    Anticonvulsant
COMMENT     Phenylacetylurea derivative
INTERACTION  
DBLINKS     CAS: 90-49-3
            PubChem: 7848253
            ChEBI: 31989
            LigandBox: D01190
            NIKKAJI: J4.320F
ATOM        15
            1   C8x C    14.4200  -17.9200
            2   C8x C    14.4200  -16.5200
            3   C8x C    15.6100  -15.8200
            4   C8y C    16.8700  -16.5200
            5   C8x C    16.8700  -17.9200
            6   C8x C    15.6100  -18.6200
            7   C1c C    18.0600  -15.8200
            8   C5a C    19.2500  -16.5200
            9   N1b N    20.5100  -15.8200
            10  C5a C    21.7000  -16.5200
            11  N1a N    22.8900  -15.8200
            12  C1b C    18.0600  -14.4200
            13  C1a C    19.3200  -13.7200
            14  O5a O    19.2500  -17.9200
            15  O5a O    21.7000  -17.9200
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10    7  12 1
            11    6   1 1
            12   12  13 1
            13    8  14 2
            14    4   7 1
            15   10  15 2
///
ENTRY       D01191                      Drug
NAME        Bisoxatin acetate (JAN/USAN)
FORMULA     C24H19NO6
EXACT_MASS  417.1212
MOL_WEIGHT  417.4108
REMARK      ATC code: A06AB09
            Chemical structure group: DG00073
EFFICACY    Laxative
DBLINKS     CAS: 14008-48-1
            PubChem: 7848254
            ChEBI: 31294
            LigandBox: D01191
            NIKKAJI: J8.472G
ATOM        31
            1   C8x C    21.1244  -20.8241
            2   C8x C    21.1244  -22.2246
            3   C8x C    22.3402  -22.9248
            4   C8x C    22.3402  -20.1239
            5   C8y C    23.5488  -20.8241
            6   C8y C    23.5429  -22.2246
            7   N1x N    24.7527  -22.9299
            8   C5x C    25.9685  -22.2350
            9   C1z C    25.9744  -20.8345
            10  O2x O    24.7646  -20.1290
            11  C8y C    27.3699  -20.8311
            12  O5x O    27.1783  -22.9402
            13  C8y C    25.9744  -19.4345
            14  C8x C    27.1725  -18.7431
            15  C8x C    27.1727  -17.3431
            16  C8y C    25.9604  -16.6428
            17  C8x C    24.7623  -17.3343
            18  C8x C    24.7621  -18.7343
            19  C8x C    28.0856  -22.0633
            20  C8x C    29.4856  -22.0596
            21  C8y C    30.1824  -20.8454
            22  C8x C    29.4667  -19.6132
            23  C8x C    28.0667  -19.6168
            24  O7a O    25.9608  -15.2600
            25  C7a C    27.1803  -14.5563
            26  C1a C    28.3788  -15.2488
            27  O6a O    27.1806  -13.1602
            28  O7a O    31.5699  -20.8418
            29  C7a C    32.2809  -22.0661
            30  O6a O    33.6699  -22.0623
            31  C1a C    31.5883  -23.2728
BOND        34
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10   5 1
            6     1   2 2
            7     9  11 1
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11    4   1 1
            12    5   6 1
            13    8  12 2
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   11  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   11  23 1
            27   16  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 1
            32   28  29 1
            33   29  30 2
            34   29  31 1
///
ENTRY       D01192                      Drug
NAME        Olopatadine hydrochloride (JP18/USP);
            Allelock (TN);
            Patanol (TN);
            Opatanol (TN)
FORMULA     C21H23NO3. HCl
EXACT_MASS  373.1445
MOL_WEIGHT  373.8732
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1319 4490
            ATC code: R01AC08 S01GX09
            Chemical structure group: DG01039
            Product (DG01039): D01192<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
  DISEASE   Seasonal allergic rhinitis [DS:H01360]
COMMENT     Loratadine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 140462-76-6
            PubChem: 7848255
            ChEBI: 31933
            LigandBox: D01192
            NIKKAJI: J508.357E
ATOM        26
            1   X   Cl   25.5488  -17.6013
            2   O2x O    18.4771  -20.2698
            3   C8y C    17.6355  -19.1476
            4   C8y C    17.9161  -17.7450
            5   C2y C    19.1785  -17.1839
            6   C1x C    19.8798  -20.2698
            7   C8y C    20.4409  -17.8151
            8   C8y C    20.7214  -19.2178
            9   C8x C    16.9341  -16.7630
            10  C8y C    15.6016  -17.1839
            11  C8x C    15.2509  -18.5165
            12  C8x C    16.2328  -19.4983
            13  C8x C    22.1241  -19.6385
            14  C8x C    23.1060  -18.6567
            15  C8x C    22.8254  -17.3241
            16  C8x C    21.4929  -16.9034
            17  C2b C    19.1785  -15.7812
            18  C1b C    14.5495  -16.2021
            19  C6a C    13.2170  -16.6228
            20  O6a O    12.2351  -15.6410
            21  O6a O    12.8664  -17.9554
            22  C1b C    17.9865  -15.0638
            23  C1b C    17.9865  -13.6646
            24  N1c N    16.7747  -12.9650
            25  C1a C    15.5841  -13.6522
            26  C1a C    16.7746  -11.5441
BOND        27
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    8  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    7  16 2
            18    5  17 2
            19   10  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
///
ENTRY       D01193                      Drug
NAME        Osutidine (JAN/INN);
            T 593
FORMULA     C19H28N4O5S2
EXACT_MASS  456.1501
MOL_WEIGHT  456.5794
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 140695-21-2
            PubChem: 7848256
            ChEBI: 31939
            LigandBox: D01193
            NIKKAJI: J580.250D
ATOM        30
            1   N1b N     7.9100  -34.0900
            2   C1b C     9.1000  -34.7900
            3   C1a C     6.7200  -34.7900
            4   C8y C    10.2900  -34.0900
            5   O2x O    11.4100  -34.9300
            6   C8y C    12.5300  -34.1600
            7   C8x C    12.1100  -32.8300
            8   C8x C    10.7800  -32.8300
            9   C1b C    13.7200  -34.8600
            10  S2a S    14.9100  -34.1600
            11  C1b C    16.1000  -34.8600
            12  C1b C    17.2900  -34.1600
            13  N1b N    18.4800  -34.8600
            14  C2c C    19.6700  -34.1600
            15  N2b N    20.8600  -34.8600
            16  N1b N    19.6700  -32.7600
            17  S4a S    22.0781  -34.1699
            18  O3c O    23.2595  -34.8650
            19  O3c O    22.0198  -32.7606
            20  C1a C    23.2621  -33.4595
            21  C1b C    18.4576  -32.0600
            22  C1c C    18.4575  -30.6602
            23  O1a O    17.2619  -29.9698
            24  C8y C    19.6868  -29.9503
            25  C8x C    20.8908  -30.6454
            26  C8x C    22.1032  -29.9453
            27  C8y C    22.1032  -28.5453
            28  C8x C    20.8992  -27.8502
            29  C8x C    19.6867  -28.5503
            30  O1a O    23.3217  -27.8417
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     4   8 2
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   14  16 1
            17   15  17 1
            18   17  18 2
            19   17  19 2
            20   17  20 1
            21   16  21 1
            22   21  22 1
            23   22  23 1 #Down
            24   22  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   24  29 1
            31   27  30 1
///
ENTRY       D01194                      Drug
NAME        Ferrous fumarate (JAN/USP);
            Feostat (TN);
            Ferrum (TN)
FORMULA     C4H2O4. Fe
EXACT_MASS  169.9303
MOL_WEIGHT  169.9013
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Therapeutic category: 3222
            ATC code: B03AA02 B03AD02
            Product: D01194<JP>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 141-01-5
            PubChem: 7848257
            ChEBI: 31607
            LigandBox: D01194
            NIKKAJI: J5.800I
ATOM        9
            1   C6a C    30.1475  -13.5092
            2   C2b C    31.3586  -14.2112
            3   O6a O    28.9365  -14.2112 #-
            4   O6a O    30.1475  -12.1111
            5   C2b C    32.5753  -13.5092
            6   C6a C    33.7863  -14.2112
            7   O6a O    34.9973  -13.5092 #-
            8   O6a O    33.7863  -15.6093
            9   Z   Fe   25.8300  -13.9300 #2+
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       D01195                      Drug
NAME        Prothionamide (JP18);
            Protionamide (INN);
            Trevintix (TN)
  ABBR      PTO
FORMULA     C9H12N2S
EXACT_MASS  180.0721
MOL_WEIGHT  180.27
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01788  Thiocarbamide derivative
REMARK      ATC code: J04AD01
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Thiocarbamide derivative
INTERACTION  
DBLINKS     CAS: 14222-60-7
            PubChem: 7848258
            ChEBI: 32066
            LigandBox: D01195
            NIKKAJI: J3.442H
ATOM        12
            1   C8y C    27.1925  -18.4288
            2   C8x C    25.9796  -19.1285
            3   C8x C    27.1925  -17.0294
            4   C2c C    28.3994  -19.1285
            5   C8y C    24.7610  -18.4288
            6   C8x C    25.9796  -16.3240
            7   N1a N    29.6062  -18.4288
            8   S0  S    28.3878  -20.5278
            9   N5x N    24.7610  -17.0294
            10  C1b C    23.5483  -19.1285
            11  C1b C    22.3355  -18.4288
            12  C1a C    21.1277  -19.1268
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11    6   9 2
            12   11  12 1
///
ENTRY       D01196                      Drug
NAME        Acetazolamide sodium (JAN);
            Diamox (TN)
FORMULA     C4H5N4O3S2. Na
EXACT_MASS  243.9701
MOL_WEIGHT  244.2273
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 2134
            ATC code: S01EC01
            Chemical structure group: DG01134
            Product (DG01134): D00218<JP/US> D01196<JP/US>
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
  DISEASE   Chronic simple (open-angle) glaucoma [DS:H00612]
COMMENT     Sulfonamide derivative
            Diuretic action
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 1424-27-7
            PubChem: 7848259
            ChEBI: 31163
            LigandBox: D01196
            NIKKAJI: J24.636K
ATOM        14
            1   N5x N    25.5209  -16.3791
            2   C8y C    25.9582  -15.0505
            3   S2x S    24.8212  -14.2224
            4   C8y C    23.6844  -15.0505
            5   N5x N    24.1217  -16.3791
            6   N1b N    27.1654  -14.3451
            7   C5a C    28.3702  -15.0373
            8   C1a C    29.5819  -14.3378
            9   O5a O    28.3733  -16.4368
            10  S4a S    22.2790  -15.0465
            11  O3c O    22.2790  -13.6470
            12  O3c O    20.8795  -15.0465
            13  N1a N    22.2790  -16.4461 #-
            14  Z   Na   19.6199  -17.1459 #+
BOND        13
            1     6   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     7   9 2
            6     3   4 1
            7     4   5 2
            8     5   1 1
            9     2   6 1
            10    4  10 1
            11   10  11 2
            12   10  12 2
            13   10  13 1
///
ENTRY       D01197                      Drug
NAME        Bencyclane fumarate (JAN);
            Halidor (TN)
FORMULA     C19H31NO. C4H4O4
EXACT_MASS  405.2515
MOL_WEIGHT  405.5277
REMARK      ATC code: C04AX11
            Chemical structure group: DG00288
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 14286-84-1
            PubChem: 7848260
            ChEBI: 31256
            LigandBox: D01197
            NIKKAJI: J220.480K
ATOM        29
            1   C6a C    26.1339  -16.8322
            2   C2b C    27.3458  -17.5347
            3   O6a O    24.9221  -17.5347
            4   O6a O    26.1339  -15.4332
            5   C2b C    28.5633  -16.8322
            6   C6a C    29.7751  -17.5347
            7   O6a O    30.9869  -16.8322
            8   O6a O    29.7751  -18.9338
            9   C8x C    14.5658  -18.7368
            10  C8x C    14.5658  -20.1374
            11  C8x C    15.7817  -20.8377
            12  C8x C    16.9904  -20.1374
            13  C8x C    16.9904  -18.7368
            14  C8y C    15.7817  -18.0366
            15  C1b C    15.7835  -16.6360
            16  C1z C    14.5714  -15.9341
            17  O2a O    15.7810  -15.2339
            18  C1b C    16.9906  -15.9341
            19  C1b C    18.2002  -15.2339
            20  C1b C    19.4098  -15.9341
            21  N1c N    20.6194  -15.2339
            22  C1a C    21.8290  -15.9341
            23  C1x C    14.2687  -14.5689
            24  C1x C    11.7459  -14.5354
            25  C1x C    13.0100  -13.9473
            26  C1x C    11.4186  -15.9005
            27  C1x C    12.2826  -17.0059
            28  C1x C    13.6849  -17.0159
            29  C1a C    20.6194  -13.8333
BOND        29
            1     5   6 1
            2     6   7 1
            3     6   8 2
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 2
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16    9  10 2
            17   10  11 1
            18   24  25 1
            19   25  23 1
            20   11  12 2
            21   24  26 1
            22   23  16 1
            23   12  13 1
            24   26  27 1
            25   13  14 2
            26   16  28 1
            27   27  28 1
            28   14   9 1
            29   21  29 1
///
ENTRY       D01198                      Drug
NAME        Toborinone (JAN/USAN/INN)
FORMULA     C21H24N2O5
EXACT_MASS  384.1685
MOL_WEIGHT  384.4257
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 143343-83-3
            PubChem: 7848261
            ChEBI: 32236
            LigandBox: D01198
ATOM        28
            1   C8x C    14.9924  -18.9820
            2   C8y C    14.9924  -17.5813
            3   C8x C    13.8019  -16.8810
            4   C8x C    13.8019  -19.6823
            5   C8y C    12.6113  -18.9820
            6   C8y C    12.6113  -17.5813
            7   C8x C    11.3507  -16.8810
            8   C8x C    10.1601  -17.5813
            9   C8y C    10.1601  -18.9820
            10  N4x N    11.3507  -19.6823
            11  O5x O     8.9694  -19.6823
            12  O2a O    16.2530  -16.8810
            13  C1b C    17.4436  -17.5813
            14  C1c C    18.6342  -16.8810
            15  C1b C    19.8949  -17.5813
            16  N1b N    21.0855  -16.8810
            17  C1b C    22.2761  -17.5813
            18  C8y C    23.4667  -16.8810
            19  O1a O    18.6342  -15.4803
            20  C8x C    24.7273  -17.5813
            21  C8x C    25.9178  -16.8810
            22  C8y C    25.9178  -15.4803
            23  C8y C    24.7273  -14.7799
            24  C8x C    23.4667  -15.4803
            25  O2a O    24.7273  -13.3792
            26  C1a C    25.9178  -12.6788
            27  O2a O    27.1084  -14.7799
            28  C1a C    28.3690  -15.4803
BOND        30
            1     3   6 2
            2    13  14 1
            3     5   4 2
            4    14  15 1
            5     4   1 1
            6    15  16 1
            7     5   6 1
            8    16  17 1
            9     6   7 1
            10   17  18 1
            11    7   8 2
            12   14  19 1
            13    8   9 1
            14    9  10 1
            15   10   5 1
            16    9  11 2
            17   18  20 2
            18   20  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  18 1
            23    1   2 2
            24   23  25 1
            25    2  12 1
            26   25  26 1
            27    2   3 1
            28   22  27 1
            29   12  13 1
            30   27  28 1
///
ENTRY       D01199                      Drug
NAME        Emtricitabine (JAN/USAN/INN);
            Emtriva (TN)
  ABBR      FTC
FORMULA     C8H10FN3O3S
EXACT_MASS  247.0427
MOL_WEIGHT  247.2467
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG01440  Arabinofuranosyl type antiviral
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C12599
            Therapeutic category: 6250
            ATC code: J05AF09
            Product: D01199<JP/US>
            Product (mixture): D02297<JP/US> D10571<US> D10755<JP/US> D10756<JP/US> D10835<JP/US> D10836<JP/US> D10851<US> D11039<JP/US> D11382<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 143491-57-0
            PubChem: 7848262
            ChEBI: 31536
            PDB-CCD: ETV
            LigandBox: D01199
ATOM        16
            1   N4y N    25.0103  -17.6390
            2   C1y C    23.6350  -18.1111
            3   C1y C    21.3970  -18.1111
            4   C1b C    20.1381  -17.4117
            5   O1a O    18.9492  -18.1111
            6   S2x S    21.8166  -19.4399
            7   O2x O    22.5160  -17.2718
            8   C1x C    23.2154  -19.4399
            9   C8x C    25.0206  -16.2402
            10  C8y C    26.2146  -15.5496
            11  C8y C    27.4684  -16.2582
            12  N5x N    27.4581  -17.6570
            13  C8y C    26.2641  -18.3476
            14  N1a N    28.6624  -15.5676
            15  X   F    26.1549  -14.1509
            16  O5x O    26.2538  -19.7463
BOND        17
            1     8   6 1
            2     4   5 1
            3     2   1 1 #Down
            4     3   4 1 #Down
            5     6   3 1
            6     1   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13   1 1
            12    3   7 1
            13   11  14 1
            14    7   2 1
            15   10  15 1
            16    2   8 1
            17   13  16 2
///
ENTRY       D01200                      Drug
NAME        Phenolsulfonphthalein (JP18/NF);
            Phenol red;
            Phenolsulfonphthalein (TN)
FORMULA     C19H14O5S
EXACT_MASS  354.0562
MOL_WEIGHT  354.3765
REMARK      Same as: C12600
            Therapeutic category: 7225
            ATC code: V04CH03
            Product: D01200<JP>
EFFICACY    Diagnostic aid (renal function determination)
DBLINKS     CAS: 143-74-8
            PubChem: 7848263
            ChEBI: 31991
            LigandBox: D01200
            NIKKAJI: J5.823H
ATOM        25
            1   C8x C     6.5100  -12.6700
            2   C8y C     6.5100  -14.0700
            3   C8x C     7.7224  -14.7700
            4   C8x C     8.9349  -14.0700
            5   C8y C     8.9349  -12.6700
            6   C8x C     7.7224  -11.9700
            7   C8x C    11.3597  -14.0700
            8   C8y C    11.3597  -12.6700
            9   C1z C    10.1473  -11.9700
            10  C8x C    12.5722  -14.7700
            11  C8y C    13.7846  -14.0700
            12  C8x C    13.7846  -12.6700
            13  C8x C    12.5722  -11.9700
            14  O1a O     5.2976  -14.7700
            15  O1a O    15.0011  -14.7723
            16  O2x O    11.2671  -11.1300
            17  S2x S    10.8139   -9.8054
            18  C8y C     9.4141   -9.8270
            19  C8y C     9.0021  -11.1650
            20  C8x C     8.4613   -8.8012
            21  C8x C     7.0966   -9.1135
            22  C8x C     6.6846  -10.4515
            23  C8x C     7.6374  -11.4773
            24  O3c O    12.2139   -9.8054
            25  O3c O    10.8139   -8.4054
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  19 1
            22   18  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   19  23 2
            27   17  24 2
            28   17  25 2
///
ENTRY       D01201                      Drug
NAME        Tiemonium iodide (JAN/INN);
            Visceralgine (TN)
FORMULA     C18H24NO2S. I
EXACT_MASS  445.0572
MOL_WEIGHT  445.3581
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AB17
            Chemical structure group: DG01254
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 144-12-7
            PubChem: 7848264
            ChEBI: 32224
            LigandBox: D01201
            NIKKAJI: J482.718J
ATOM        23
            1   S2x S    25.7926  -22.2267
            2   C8x C    26.9583  -23.0496
            3   C8x C    26.4783  -24.3525
            4   C8x C    25.1068  -24.3525
            5   C8y C    24.6954  -23.0496
            6   C1b C    22.2953  -23.0496
            7   C1b C    21.1295  -22.3638
            8   N2y N    19.9637  -23.0496 #+
            9   C1x C    19.9637  -24.4211
            10  C1x C    18.7980  -25.0382
            11  O2x O    17.5636  -24.4211
            12  C1x C    17.5636  -23.0496
            13  C1x C    18.7980  -22.3638
            14  C1d C    23.5296  -22.3638
            15  C8y C    23.5296  -20.9923
            16  C8x C    22.2953  -20.3066
            17  C8x C    22.2953  -18.9351
            18  C8x C    23.5296  -18.2494
            19  C8x C    24.6954  -18.9351
            20  C8x C    24.6954  -20.3066
            21  C1a C    19.9637  -21.6781
            22  O1a O    25.2659  -21.4038
            23  X   I    21.3352  -24.1468 #-
BOND        24
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13   8 1
            6     6  14 1
            7    14   5 1
            8     6   7 1
            9    14  15 1
            10    7   8 1
            11    1   2 1
            12    3   4 1
            13    4   5 2
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   20  15 1
            20    5   1 1
            21    2   3 2
            22    8  21 1
            23    8   9 1
            24   14  22 1
///
ENTRY       D01202                      Drug
NAME        Melinamide (JAN);
            Artes (TN)
FORMULA     C26H41NO
EXACT_MASS  383.3188
MOL_WEIGHT  383.6098
EFFICACY    Antihyperlipidemic, Cholesterol acyltransferase (ACAT) inhibitor
COMMENT     Unsaturated fatty acid
TARGET      SOAT [HSA:6646 8435] [KO:K00637]
DBLINKS     CAS: 14417-88-0
            PubChem: 7848265
            ChEBI: 31814
            LigandBox: D01202
            NIKKAJI: J3.443F
ATOM        28
            1   C8y C    21.1651  -17.1899
            2   C8x C    21.1651  -18.5929
            3   C8x C    19.9471  -19.2944
            4   C8x C    18.7362  -18.5929
            5   C8x C    18.7362  -17.1899
            6   C8x C    19.9471  -16.4884
            7   C1c C    22.3768  -16.4884
            8   N1b N    23.5885  -17.1827
            9   C5a C    24.8002  -16.4812
            10  C1b C    26.0119  -17.1758
            11  C1b C    27.2236  -16.4742
            12  C1b C    28.4353  -17.1686
            13  C2b C    29.6471  -16.4671
            14  C1a C    22.3737  -15.0853
            15  O5a O    24.7971  -15.0782
            16  C2b C    31.0471  -16.4671
            17  C1b C    32.2924  -17.1500
            18  C2b C    33.5049  -16.4500
            19  C2b C    34.9049  -16.4500
            20  C1b C    36.1424  -17.1500
            21  C1b C    37.3549  -16.4500
            22  C1a C    39.1273  -17.1500
            23  C1b C    26.0119  -17.1758
            24  C1b C    27.2236  -16.4742
            25  C1b C    26.0119  -17.1758
            26  C1b C    27.2236  -16.4742
            27  C1b C    36.1424  -17.1500
            28  C1b C    37.3549  -16.4500
BOND        28
            1     1   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     4   5 1
            8     7  14 1
            9     9  15 2
            10    5   6 2
            11    6   1 1
            12   12  13 1
            13   13  16 2
            14   16  17 1
            15   17  18 1
            16   18  19 2
            17    9  10 1
            18   10  11 1
            19   11  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  12 1
            24   19  20 1
            25   20  21 1
            26   21  27 1
            27   27  28 1
            28   28  22 1
BRACKET     1    25.9000  -18.1300   25.9000  -16.1700
            1    27.3000  -16.1700   27.3000  -18.1300
            1  3
  ORIGINAL  1   10  11
  REPEAT    1   23  24  25  26
            2    35.9800  -17.9900   35.9800  -16.1700
            2    37.4500  -16.1700   37.4500  -17.9900
            2  2
  ORIGINAL  2   20  21
  REPEAT    2   27  28
///
ENTRY       D01203                      Drug
NAME        Sodium bicarbonate (JP18/USP);
            Meylon (TN);
            Neut (TN)
FORMULA     HCO3. Na
EXACT_MASS  83.9823
MOL_WEIGHT  84.0066
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      Same as: C12603
            Therapeutic category: 2344 3410 3929
            ATC code: B05CB04 B05XA02
            Product: D01203<JP/US>
            Product (mixture): D03901<JP> D04109<JP> D04114<JP> D04344<JP> D04391<JP> D04402<JP> D04408<JP> D08706<JP> D08707<JP> D08708<JP> D08709<JP> D08814<JP> D08816<JP> D11174<JP> D11706<US>
EFFICACY    Antacid, Alkalizer, Antidote, Replenisher (electrolyte)
  DISEASE   Metabolic acidosis [DS:H00241 H00243 H00428 H00429]
INTERACTION  
DBLINKS     CAS: 144-55-8
            PubChem: 7848266
            ChEBI: 32139
            LigandBox: D01203
            NIKKAJI: J44.042F
ATOM        5
            1   C6a C    25.7819  -18.1786
            2   O6a O    26.4894  -16.9650
            3   O6a O    26.4777  -19.3909 #-
            4   O6a O    24.3845  -18.1657
            5   Z   Na   29.6575  -18.3272 #+
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D01204                      Drug
NAME        Olmesartan medoxomil (JP18/USP);
            Benicar (TN);
            Olmetec (TN)
FORMULA     C29H30N6O6
EXACT_MASS  558.2227
MOL_WEIGHT  558.5851
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02861  ABCC2 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09CA08
            Chemical structure group: DG01544
            Product (DG01544): D01204<JP/US>
            Product (mixture): D09594<JP> D10284<US> D10285<US> D10288<US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Active form of prodrug: Olmesartan [DR:D05246]
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Transporter: ABCC2 [HSA:1244], ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 144689-63-4
            PubChem: 7848267
            ChEBI: 31932
            LigandBox: D01204
            NIKKAJI: J689.130F
ATOM        41
            1   C1a C    37.1157  -18.9063
            2   C8y C    36.4167  -20.1172
            3   C8y C    35.0273  -20.1154
            4   O7x O    34.6625  -21.4576
            5   C8y C    35.8267  -22.2192
            6   O7x O    36.9105  -21.3475
            7   C1d C    37.1245  -16.2033
            8   C8y C    36.4254  -14.9925
            9   C7a C    34.3282  -16.2033
            10  O7a O    35.0273  -17.4142
            11  C8y C    35.0273  -14.9925
            12  C1b C    33.3849  -12.9584
            13  C8y C    32.1706  -13.6513
            14  N4y N    34.5923  -13.6636
            15  N5x N    36.8607  -13.6636
            16  C8y C    35.7264  -12.8387
            17  C8x C    30.9657  -12.9436
            18  C8x C    29.7513  -13.6365
            19  C8y C    29.7441  -15.0346
            20  C8x C    30.9515  -15.7398
            21  C8x C    32.1659  -15.0469
            22  C8y C    28.5299  -15.7275
            23  C8y C    27.3266  -15.0171
            24  C8x C    26.1123  -15.7102
            25  C8x C    26.1051  -17.1083
            26  C8x C    27.3125  -17.8134
            27  C8x C    28.5269  -17.1204
            28  C8y C    27.2672  -13.6190
            29  N5x N    28.4069  -12.8028
            30  N5x N    27.9847  -11.4699
            31  N5x N    26.5867  -11.4598
            32  N4x N    26.1447  -12.7860
            33  C1b C    34.3282  -18.6250
            34  O6a O    35.8253  -23.6158
            35  O6a O    32.9301  -16.2033
            36  C1b C    35.7264  -11.4406
            37  C1b C    34.5155  -10.7415
            38  C1a C    33.3046  -11.4406
            39  C1a C    37.8245  -17.4158
            40  C1a C    38.3324  -15.5058
            41  O1a O    35.9087  -16.6254
BOND        45
            1    17  18 1
            2    18  19 2
            3    19  20 1
            4    20  21 2
            5    21  13 1
            6     9  11 1
            7    19  22 1
            8     2   3 2
            9    12  13 1
            10    1   2 1
            11   12  14 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18    7   8 1
            19   23  28 1
            20    3   4 1
            21    8  15 1
            22   15  16 2
            23   16  14 1
            24   28  29 2
            25   29  30 1
            26   30  31 2
            27   31  32 1
            28   32  28 1
            29   14  11 1
            30   10  33 1
            31   33   3 1
            32   11   8 2
            33    4   5 1
            34    5  34 2
            35    5   6 1
            36    9  35 2
            37    9  10 1
            38   16  36 1
            39    6   2 1
            40   36  37 1
            41   13  17 2
            42   37  38 1
            43    7  39 1
            44    7  40 1
            45    7  41 1
///
ENTRY       D01205                      Drug
NAME        Dexmedetomidine hydrochloride (JAN/USP);
            Igalmi (TN);
            Precedex (TN)
FORMULA     C13H16N2. HCl
EXACT_MASS  236.108
MOL_WEIGHT  236.7405
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01638  CYP2A6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
REMARK      Therapeutic category: 1129
            ATC code: N05CM18
            Chemical structure group: DG00926
            Product (DG00926): D01205<JP/US>
EFFICACY    Sedative-hypnotic, Tranquilizer, alpha2-Adrenergic receptor agonist
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I or II disorder [DS:H01653]
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]; CYP1A2 [HSA:1544], CYP2E1 [HSA:1571], CYP2D6 [HSA:1565], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 145108-58-3
            PubChem: 7848268
            ChEBI: 31472
            LigandBox: D01205
ATOM        16
            1   X   Cl   27.3320  -22.4150
            2   C8y C    20.8462  -21.6678
            3   C1c C    22.0574  -20.9599
            4   C8y C    19.6349  -20.9599
            5   C8x C    20.8462  -23.0602
            6   C8y C    23.2859  -21.6678
            7   C1a C    22.0574  -19.5614
            8   C8y C    18.4180  -21.6678
            9   C1a C    19.6292  -19.5614
            10  C8x C    19.6349  -23.7624
            11  C8x C    23.3213  -23.0709
            12  N5x N    24.5990  -21.1978
            13  C8x C    18.4238  -23.0719
            14  C1a C    17.2070  -20.9657
            15  N4x N    24.6642  -23.4622
            16  C8x C    25.4403  -22.3076
BOND        16
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 1 #Down
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    8  13 2
            12    8  14 1
            13   11  15 1
            14   12  16 2
            15   10  13 1
            16   15  16 1
///
ENTRY       D01206                      Drug
NAME        Febuxostat (JAN/USAN/INN);
            Uloric (TN);
            Feburic (TN)
FORMULA     C16H16N2O3S
EXACT_MASS  316.0882
MOL_WEIGHT  316.3748
CLASS       Cardiovascular agent
             DG01503  Xanthine dehydrogenase inhibitor
            Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
REMARK      Therapeutic category: 3949
            ATC code: M04AA03
            Chemical structure group: DG02878
            Product (DG02878): D01206<JP/US> D11081<JP/US>
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
  DISEASE   Gout [DS:H01532]
COMMENT     Management of hyperuricemia in patients with gout
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION  
DBLINKS     CAS: 144060-53-7
            PubChem: 7848269
            ChEBI: 31596
            PDB-CCD: TEI
            LigandBox: D01206
ATOM        22
            1   C8x C    16.2448  -15.8562
            2   C8y C    16.2448  -17.2564
            3   C8y C    17.4603  -17.9563
            4   C8x C    18.6686  -17.2564
            5   C8y C    18.6686  -15.8562
            6   C8x C    17.4603  -15.1562
            7   C8y C    19.8816  -15.1570
            8   C3b C    17.4620  -19.3565
            9   O2a O    15.0325  -17.9569
            10  C1b C    13.8197  -17.2575
            11  C1c C    12.6075  -17.9582
            12  C1a C    11.3946  -17.2587
            13  C1a C    12.6082  -19.3584
            14  S2x S    21.2083  -15.5955
            15  C8y C    22.0380  -14.4677
            16  C8y C    21.2218  -13.3302
            17  N5x N    19.8877  -13.7548
            18  C1a C    21.6625  -12.0012
            19  C6a C    23.4381  -14.4761
            20  O6a O    24.1311  -15.6927
            21  O6a O    24.1455  -13.2676
            22  N3a N    17.4539  -20.7566
BOND        23
            1     9  10 1
            2     5   6 2
            3    10  11 1
            4     6   1 1
            5    11  12 1
            6    11  13 1
            7     5   7 1
            8     1   2 2
            9     3   8 1
            10    2   3 1
            11    7  14 1
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17   7 2
            16   16  18 1
            17    3   4 2
            18   15  19 1
            19    2   9 1
            20   19  20 2
            21    4   5 1
            22   19  21 1
            23    8  22 3
///
ENTRY       D01207                      Drug
NAME        Omeprazole sodium (USAN);
            Losec sodium (TN)
FORMULA     C17H18N3O3S. Na
EXACT_MASS  367.0967
MOL_WEIGHT  367.3979
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC01
            Chemical structure group: DG00020
            Product (DG00020): D00455<JP/US> D05261<JP> D05259<US>
EFFICACY    Antisecretory (gastric acid), Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 95510-70-6
            PubChem: 7848270
            ChEBI: 31934
            LigandBox: D01207
ATOM        25
            1   C8x C    22.6800  -19.3200
            2   C8y C    22.6800  -20.7200
            3   C8x C    23.9400  -21.4200
            4   C8y C    25.1300  -20.7200
            5   C8y C    25.1300  -19.3200
            6   C8x C    23.9400  -18.6200
            7   N5x N    26.4600  -21.1400
            8   C8y C    27.3000  -20.0200
            9   N4x N    26.4600  -18.9000 #-
            10  S4a S    28.7000  -20.0200
            11  O2a O    21.4200  -21.4200
            12  C1a C    20.2300  -20.7200
            13  C1b C    29.4000  -21.2100
            14  O3c O    29.4000  -18.8300
            15  C8y C    30.8000  -21.2100
            16  C8y C    31.5000  -22.4000
            17  C8y C    32.9000  -22.4000
            18  C8y C    33.6000  -21.2100
            19  C8x C    32.9000  -20.0200
            20  N5x N    31.5000  -20.0200
            21  C1a C    35.0000  -21.2100
            22  O2a O    33.6000  -23.6600
            23  C1a C    35.0000  -23.6600
            24  C1a C    30.8000  -23.5900
            25  Z   Na   27.6500  -16.9400 #+
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   10  13 1
            15   10  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   17  22 1
            25   22  23 1
            26   16  24 1
///
ENTRY       D01208                      Drug
NAME        Aluminum clofibrate (JAN/INN);
            Alfibrate (TN)
FORMULA     C20H21AlCl2O7
EXACT_MASS  470.048
MOL_WEIGHT  471.2641
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB01 C10AB03
            Chemical structure group: DG00358
            Product (DG00358): D00279<JP>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 24818-79-9
            PubChem: 7848271
            ChEBI: 31194
            NIKKAJI: J8.511A
ATOM        30
            1   C8y C    15.1737  -17.3526
            2   O2a O    16.3854  -16.6511
            3   C1d C    17.5971  -17.3455
            4   C7a C    18.8087  -16.6440
            5   O7a O    20.0204  -17.3385
            6   Z   Al   21.2321  -16.6370
            7   O7a O    22.4437  -17.3314
            8   C7a C    23.6554  -16.6299
            9   C1d C    24.8671  -17.3242
            10  O2a O    26.0787  -16.6227
            11  C8y C    27.2904  -17.3172
            12  C1a C    16.5980  -18.3376
            13  C1a C    18.5892  -18.3376
            14  O6a O    18.8057  -15.2410
            15  O1a O    21.2290  -15.2340
            16  O6a O    23.6523  -15.2269
            17  C1a C    23.8680  -18.3163
            18  C1a C    25.8592  -18.3163
            19  C8x C    27.2950  -18.7138
            20  C8x C    28.5067  -19.4081
            21  C8y C    29.7137  -18.7059
            22  C8x C    29.7093  -17.3094
            23  C8x C    28.4977  -16.6151
            24  C8x C    13.9604  -16.6540
            25  C8x C    12.7487  -17.3555
            26  C8y C    12.7504  -18.7556
            27  C8x C    13.9638  -19.4542
            28  C8x C    15.1754  -18.7527
            29  X   Cl   11.5363  -19.4586
            30  X   Cl   30.9310  -19.4037
BOND        31
            1     7   8 1
            2     8  16 2
            3     9  17 1
            4     8   9 1
            5     9  18 1
            6     4   5 1
            7     9  10 1
            8     2   3 1
            9    10  11 1
            10    5   6 1
            11   11  19 2
            12   19  20 1
            13   20  21 2
            14   21  22 1
            15   22  23 2
            16   23  11 1
            17    3  12 1
            18    1   2 1
            19    3  13 1
            20    6   7 1
            21    4  14 2
            22    1  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   27  28 2
            27   28   1 1
            28    3   4 1
            29   26  29 1
            30    6  15 1
            31   21  30 1
///
ENTRY       D01209                      Drug
NAME        Novobiocin sodium (JAN/USP);
            Albamycin (TN)
FORMULA     C31H35N2O11. Na
EXACT_MASS  634.2139
MOL_WEIGHT  634.6062
SOURCE      Streptomyces caeruleus [TAX:195949]
CLASS       Transporter inhibitor
             DG02901  SLC22A6 inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      Same as: C12609
EFFICACY    Antibacterial
COMMENT     Natural product
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION Transporter inhibition: SLC22A6 [HSA:9356], SLC22A8 [HSA:9376]
DBLINKS     CAS: 1476-53-5
            PubChem: 7848272
            ChEBI: 31924
            LigandBox: D01209
            NIKKAJI: J24.823A
ATOM        45
            1   C8y C    23.5387  -13.9584
            2   C8y C    23.5387  -15.3531
            3   C8y C    22.3329  -13.2669
            4   O7x O    24.7503  -13.2495
            5   C8y C    24.7563  -16.0503
            6   C8x C    22.3329  -16.0561
            7   C8y C    21.1331  -13.9584
            8   C1a C    22.3272  -11.8896
            9   C8y C    25.9678  -13.9467
            10  C8y C    25.9794  -15.3588
            11  O1a O    24.7563  -17.4333 #-
            12  C8x C    21.1331  -15.3531
            13  O2a O    19.9388  -13.2728
            14  O6a O    27.1549  -13.2552
            15  N1b N    27.5863  -15.9616
            16  C1y C    18.7520  -13.9641
            17  C5a C    28.7862  -15.2703
            18  C1y C    18.7520  -15.3588
            19  O2x O    17.5402  -13.2728
            20  C8y C    29.9804  -15.9616
            21  O5a O    28.7862  -13.8930
            22  C1y C    17.5402  -16.0620
            23  O1a O    19.9447  -16.0446
            24  C1z C    16.3462  -13.9641
            25  C8x C    29.9862  -17.3446
            26  C8x C    31.1615  -15.2760
            27  C1y C    16.3462  -15.3588
            28  O7a O    17.5402  -17.4450
            29  C1a C    15.5253  -12.5275
            30  C1a C    14.9223  -14.2416
            31  C8y C    31.1673  -18.0361
            32  C8x C    32.3615  -15.9559
            33  O2a O    15.1462  -16.0446
            34  C7a C    16.3403  -18.1306
            35  C8y C    32.3674  -17.3389
            36  C1b C    31.1673  -19.4121
            37  C1a C    13.7399  -16.0503
            38  N1a N    16.3346  -19.5008
            39  O6a O    15.1462  -17.4393
            40  O1a O    33.5614  -18.0175
            41  C2b C    32.3674  -20.1037
            42  C2c C    32.3674  -21.4808
            43  C1a C    33.5614  -22.1724
            44  C1a C    31.1673  -22.1724
            45  Z   Na   36.4428  -16.9586 #+
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 2
            14   10  15 1
            15   16  13 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   22  27 1
            27   22  28 1 #Down
            28   24  29 1
            29   24  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44    7  12 1
            45    9  10 1
            46   24  27 1
            47   32  35 2
///
ENTRY       D01210                      Drug
NAME        Glybuzole (JAN/INN);
            Gludiase (TN)
FORMULA     C12H15N3O2S2
EXACT_MASS  297.0606
MOL_WEIGHT  297.3964
EFFICACY    Antidiabetic, Hypoglycemic
INTERACTION  
DBLINKS     CAS: 1492-02-0
            PubChem: 7848273
            ChEBI: 31657
            LigandBox: D01210
            NIKKAJI: J3.669B
ATOM        19
            1   C1d C    24.3535  -20.1359
            2   C8y C    23.1432  -19.4352
            3   C1a C    25.5709  -20.8365
            4   C1a C    25.0613  -18.9256
            5   C1a C    23.6600  -21.3531
            6   C8y C    20.8696  -19.4352
            7   N1b N    19.6594  -20.1359
            8   S4a S    18.4491  -19.4352
            9   C8y C    17.2388  -20.1359
            10  N5x N    21.3058  -18.1031
            11  S2x S    22.0065  -20.2619
            12  N5x N    22.7072  -18.1031
            13  O3c O    19.4515  -18.4500
            14  O3c O    17.4627  -18.4500
            15  C8x C    16.0349  -19.4371
            16  C8x C    14.8246  -20.1377
            17  C8x C    14.8263  -21.5362
            18  C8x C    16.0381  -22.2338
            19  C8x C    17.2484  -21.5331
BOND        20
            1     1   2 1
            2    10   6 2
            3     6  11 1
            4    11   2 1
            5     2  12 2
            6    12  10 1
            7     6   7 1
            8     8  13 2
            9     1   4 1
            10    8  14 2
            11    7   8 1
            12    8   9 1
            13    1   5 1
            14    1   3 1
            15    9  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19   9 1
///
ENTRY       D01211                      Drug
NAME        Leucovorin calcium (USP);
            Calcium folinate (JP18);
            Uzel (TN);
            Wellcovorin (TN)
FORMULA     C20H21N7O7. Ca
EXACT_MASS  511.1128
MOL_WEIGHT  511.5014
REMARK      Therapeutic category: 3929
            ATC code: V03AF03
            Chemical structure group: DG02073
            Product (DG02073): D01211<JP/US>
EFFICACY    Anti-anemic (folate deficiency), Antidote (antifolate), Antineoplastic (enhancer), Supplement (folic acid)
  DISEASE   Osteosarcoma [DS:H00036]
            Colorectal cancer [DS:H00020]
COMMENT     Tetrahydrofolic acid [CPD:C00101] derivative
INTERACTION  
DBLINKS     CAS: 1492-18-8
            PubChem: 7848274
            ChEBI: 31340
            LigandBox: D01211
            NIKKAJI: J29.064E
ATOM        35
            1   C1c C    24.0800  -14.7700
            2   C1b C    25.2700  -15.4700
            3   C6a C    24.0800  -13.3700
            4   C8y C    11.9700  -17.6400
            5   N1y N    13.1600  -16.9400
            6   C8y C    11.9700  -19.0400
            7   C8y C    10.7100  -16.9400
            8   C1y C    14.4200  -17.6400
            9   N1x N    13.1600  -19.7400
            10  N4x N    10.7100  -19.7400
            11  N5x N     9.5200  -17.6400
            12  O5x O    10.7100  -15.5400
            13  C1x C    14.4200  -19.0400
            14  C1b C    15.6100  -16.9400
            15  C8y C     9.5200  -19.0400
            16  N1a N     8.3300  -19.7400
            17  N1b N    16.8000  -17.6400
            18  C8y C    17.9900  -16.9400
            19  C8x C    17.9900  -15.5400
            20  C8x C    19.1800  -14.8400
            21  C8y C    20.4400  -15.5400
            22  C8x C    20.4400  -16.9400
            23  C8x C    19.2500  -17.6400
            24  C5a C    21.6300  -14.8400
            25  N1b N    22.8900  -15.5400
            26  O5a O    21.6300  -13.4400
            27  O6a O    25.2700  -12.6700 #-
            28  C1b C    26.4600  -14.7700
            29  O6a O    22.8900  -12.6700
            30  C6a C    27.6500  -15.4700
            31  O6a O    28.9100  -14.7000 #-
            32  O6a O    27.6500  -16.8700
            33  C4a C    13.1600  -15.5400
            34  O4a O    14.3500  -14.8400
            35  Z   Ca   27.3000  -13.0900 #2+
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     4   5 1
            4     4   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 1
            13   10  15 1
            14   15  16 1
            15    9  13 1
            16   11  15 2
            17   14  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
            28    1  25 1
            29    3  27 1
            30    2  28 1
            31    3  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 2
            35    5  33 1
            36   33  34 2
///
ENTRY       D01212                      Drug
NAME        Simfibrate (JAN/INN);
            Cholesolvin (TN)
FORMULA     C23H26Cl2O6
EXACT_MASS  468.1106
MOL_WEIGHT  469.3549
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB06
EFFICACY    Antihyperlipidemic
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 14929-11-4
            PubChem: 7848275
            ChEBI: 32131
            LigandBox: D01212
            NIKKAJI: J3.444D
ATOM        31
            1   C8x C    13.9201  -17.1683
            2   C8y C    13.9201  -18.5684
            3   C8x C    15.1356  -19.2684
            4   C8x C    16.3439  -18.5684
            5   C8y C    16.3439  -17.1683
            6   C8x C    15.1356  -16.4682
            7   X   Cl   12.7081  -19.2691
            8   O2a O    17.5570  -16.4691
            9   C1d C    18.7690  -17.1701
            10  C7a C    19.9821  -16.4709
            11  C1a C    17.7669  -18.1582
            12  C1a C    19.7539  -18.1582
            13  O7a O    21.1940  -17.1718
            14  O6a O    19.9831  -15.0708
            15  C1b C    22.4071  -16.4728
            16  C1b C    23.6191  -17.1737
            17  C1b C    24.8320  -16.4745
            18  O7a O    26.0441  -17.1756
            19  C7a C    27.2572  -16.4764
            20  C1d C    28.4691  -17.1773
            21  O2a O    29.6821  -16.4782
            22  C1a C    27.4686  -18.1653
            23  C1a C    29.4556  -18.1653
            24  C8y C    30.8942  -17.1791
            25  C8x C    30.8896  -18.5750
            26  C8x C    32.1017  -19.2761
            27  C8y C    33.3147  -18.5769
            28  C8x C    33.3158  -17.1768
            29  C8x C    32.1037  -16.4759
            30  X   Cl   34.5266  -19.2777
            31  O6a O    27.2582  -15.0763
BOND        32
            1     1   2 2
            2    15  16 1
            3     5   8 1
            4    16  17 1
            5     2   3 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     3   4 2
            10   19  20 1
            11    9  10 1
            12   20  21 1
            13    4   5 1
            14   20  22 1
            15    9  11 1
            16   20  23 1
            17    5   6 2
            18   21  24 1
            19    9  12 1
            20    6   1 1
            21   10  13 1
            22   10  14 2
            23   24  25 2
            24   25  26 1
            25   26  27 2
            26   27  28 1
            27   28  29 2
            28   29  24 1
            29    2   7 1
            30   27  30 1
            31   13  15 1
            32   19  31 2
///
ENTRY       D01213                      Drug
NAME        Tolvaptan (JAN/USAN/INN);
            Samsca (TN)
FORMULA     C26H25ClN2O3
EXACT_MASS  448.1554
MOL_WEIGHT  448.9413
CLASS       Cardiovascular agent
             DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 2139 2499
            ATC code: C03XA01
            Chemical structure group: DG03074
            Product (DG03074): D01213<JP/US> D11659<JP>
EFFICACY    Diuretic, Vasopressin V2 receptor antagonist
COMMENT     Treatment of congestive heart failure and hyponatremia
TARGET      AVPR2 [HSA:554] [KO:K04228]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 150683-30-0
            PubChem: 7848276
            ChEBI: 32246
            LigandBox: D01213
ATOM        32
            1   C1x C    11.2700   -8.8200
            2   C1x C    10.4300   -7.7000
            3   C1x C    10.7800   -6.3700
            4   C1y C    12.0400   -5.8100
            5   N1y N    12.6700   -8.8200
            6   C8y C    13.3000   -6.4400
            7   C8y C    13.5800   -7.7700
            8   C8x C    14.9100   -8.1900
            9   C8x C    15.9600   -7.2800
            10  C8y C    15.6800   -5.8800
            11  C8x C    14.3500   -5.4600
            12  O1a O    12.0400   -4.4100
            13  X   Cl   16.7222   -4.9452
            14  O5a O    12.6700  -11.2449
            15  C5a C    13.3700  -10.0324
            16  C8y C    14.7698  -10.0324
            17  C8y C    15.4603  -11.2280
            18  C8x C    16.8603  -11.2278
            19  C8y C    17.5601  -10.0153
            20  C8x C    16.8697   -8.8198
            21  C8x C    15.4697   -8.8199
            22  C1a C    14.7749  -12.4152
            23  N1b N    18.9700  -10.0152
            24  C5a C    19.6721   -8.7988
            25  C8y C    21.0698   -8.7987
            26  O5a O    18.9805   -7.6015
            27  C8y C    21.7793  -10.0270
            28  C8x C    23.1793  -10.0268
            29  C8x C    23.8791   -8.8142
            30  C8x C    23.1696   -7.5859
            31  C8x C    21.7696   -7.5861
            32  C1a C    21.0845  -11.2307
BOND        35
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    4  12 1 #Up
            14   10  13 1
            15   14  15 2
            16    5  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   27  32 1
///
ENTRY       D01214                      Drug
NAME        Tobicillin (JAN/INN)
FORMULA     C27H30N2O6S
EXACT_MASS  510.1825
MOL_WEIGHT  510.6019
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 151287-22-8
            PubChem: 7848277
            ChEBI: 32235
            LigandBox: D01214
ATOM        36
            1   C1y C    24.0537   -5.4833
            2   C5x C    24.0537   -6.8874
            3   N1y N    25.4578   -6.8874
            4   C1y C    25.4578   -5.4833
            5   C1y C    26.7917   -7.3086
            6   C1z C    27.6340   -6.1853
            7   S2x S    26.7917   -5.0621
            8   C1a C    28.6171   -7.1683
            9   C1a C    28.6171   -5.2024
            10  C7a C    27.2831   -8.6424
            11  O7a O    28.6871   -8.6424
            12  O6a O    26.4405   -9.7657
            13  N1b N    22.8602   -4.7813
            14  C5a C    21.6667   -5.4833
            15  O5x O    22.8602   -7.5894
            16  O5a O    21.6667   -6.8874
            17  C1b C    20.4480   -4.7862
            18  C8y C    19.2562   -5.4810
            19  C8x C    18.0432   -4.7808
            20  C8x C    16.8303   -5.4810
            21  C8x C    16.8303   -6.8816
            22  C8x C    18.0432   -7.5818
            23  C8x C    19.2562   -6.8816
            24  C8y C    29.4047   -9.8850
            25  C8x C    30.8047   -9.8850
            26  C8x C    28.7047  -11.0975
            27  C8x C    29.4047  -12.3099
            28  C8x C    30.8047  -12.3099
            29  C8y C    31.5047  -11.0975
            30  C1b C    32.8996  -11.0976
            31  O7a O    33.5860   -9.9096
            32  C7a C    34.9997   -9.9097
            33  C1c C    35.6870   -8.7201
            34  O6a O    35.7128  -11.1450
            35  C1a C    37.0997   -8.7203
            36  C1a C    35.0034   -7.5356
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   11  24 1
            27   24  25 1
            28   24  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   25  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   33  35 1
            39   33  36 1
///
ENTRY       D01215                      Drug
NAME        Alcuronium chloride (JAN/USAN/INN);
            Alloferin (TN)
FORMULA     C44H50N4O2. 2Cl
EXACT_MASS  736.3311
MOL_WEIGHT  737.7994
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01740  Curare alkaloid
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AA01
EFFICACY    Skeletal muscle relaxant
INTERACTION  
DBLINKS     CAS: 15180-03-7
            PubChem: 7848278
            ChEBI: 31185
            LigandBox: D01215
            NIKKAJI: J1.272.346F
ATOM        52
            1   C1y C    27.8277  -19.4620
            2   C2y C    29.1803  -19.4620
            3   C2x C    30.1386  -20.4134
            4   N1y N    30.1386  -21.7660
            5   C1y C    29.1803  -22.7243
            6   C2y C    27.8277  -22.7243
            7   C2x C    26.8761  -21.7660
            8   N1y N    26.8761  -20.4134
            9   C1y C    27.1520  -23.8947
            10  C1x C    27.8277  -25.0653
            11  C1y C    29.1803  -25.0653
            12  C1z C    29.8561  -23.8947
            13  C1y C    29.8561  -18.2916
            14  C1x C    29.1803  -17.1210
            15  C1y C    27.8277  -17.1210
            16  C1z C    27.1520  -18.2916
            17  C8y C    31.3370  -23.7199
            18  C8y C    31.3462  -22.3813
            19  C8y C    25.6852  -18.4734
            20  C8y C    25.6772  -19.8024
            21  C8x C    32.5028  -24.4038
            22  C8x C    33.6778  -23.7361
            23  C8x C    33.6871  -22.3975
            24  C8x C    32.5214  -21.7137
            25  C8x C    24.5188  -17.7906
            26  C8x C    23.3443  -18.4595
            27  C8x C    23.3364  -19.7885
            28  C8x C    24.5028  -20.4712
            29  C1b C    32.5591  -18.2916
            30  C2b C    31.8834  -17.1211
            31  C2y C    30.5318  -17.1211
            32  O1a O    33.9270  -18.2915
            33  N2y N    27.1520  -15.9506 #+
            34  C1x C    25.8300  -16.2991
            35  C1x C    25.6886  -17.5757
            36  C1b C    26.8022  -14.6451
            37  C1x C    28.4215  -15.4249
            38  C2b C    25.5252  -14.3028
            39  C2a C    25.1793  -13.0113
            40  N2y N    30.0848  -26.0696 #+
            41  C1x C    31.3195  -25.6550
            42  C1x C    31.1782  -24.3785
            43  C1x C    28.7702  -26.5571
            44  C1b C    24.4489  -23.8947
            45  C2b C    25.1247  -25.0652
            46  C2y C    26.4762  -25.0652
            47  O1a O    23.1148  -23.8949
            48  C1b C    30.7605  -27.2402
            49  C2b C    32.1022  -27.2401
            50  C2a C    32.7691  -28.3945
            51  X   Cl   28.1154  -13.9062 #-
            52  X   Cl   28.9263  -28.0973 #-
BOND        60
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   1 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    5  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    1  16 1
            19   12  17 1
            20   17  18 1
            21    4  18 1
            22   16  19 1
            23   19  20 1
            24    8  20 1
            25   17  21 2
            26   21  22 1
            27   22  23 2
            28   23  24 1
            29   18  24 2
            30   19  25 2
            31   25  26 1
            32   26  27 2
            33   27  28 1
            34   20  28 2
            35   29  30 1
            36   30  31 2
            37   13  31 1
            38   29  32 1
            39   15  33 1
            40   33  34 1
            41   34  35 1
            42   16  35 1 #Up
            43   33  36 1 #Down
            44   33  37 1
            45   37  31 1
            46   36  38 1
            47   38  39 2
            48   11  40 1
            49   40  41 1
            50   41  42 1
            51   12  42 1 #Up
            52   40  43 1
            53   44  45 1
            54   45  46 2
            55    9  46 1
            56   44  47 1
            57   46  43 1
            58   40  48 1 #Down
            59   48  49 1
            60   49  50 2
///
ENTRY       D01216                      Drug
NAME        Sulfalene (USAN);
            Sulfamethopyrazine (JAN);
            Kelfizina (TN)
FORMULA     C11H12N4O3S
EXACT_MASS  280.063
MOL_WEIGHT  280.303
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      Same as: C12616
            ATC code: J01ED02
EFFICACY    Antibacterial
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 152-47-6
            PubChem: 7848279
            ChEBI: 32162
            LigandBox: D01216
            NIKKAJI: J3.271I
ATOM        19
            1   C8y C    28.6970  -17.0550
            2   C8y C    28.6970  -15.6543
            3   N5x N    29.9129  -14.9540
            4   C8x C    31.1217  -15.6543
            5   C8x C    31.1217  -17.0550
            6   N5x N    29.9129  -17.7553
            7   O2a O    27.4845  -14.9533
            8   N1b N    27.4845  -17.7560
            9   S4a S    26.2711  -17.0562
            10  C8y C    25.0584  -17.7572
            11  C8x C    25.0642  -19.1520
            12  C8x C    23.8515  -19.8530
            13  C8y C    22.6381  -19.1534
            14  C8x C    22.6374  -17.7527
            15  C8x C    23.8499  -17.0517
            16  N1a N    21.4256  -19.8544
            17  C1a C    27.4851  -13.5527
            18  O3c O    25.2733  -16.0716
            19  O3c O    27.2610  -16.0716
BOND        20
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   13  16 1
            15    1   8 1
            16    7  17 1
            17    2   3 1
            18    9  18 2
            19    8   9 1
            20    9  19 2
///
ENTRY       D01217                      Drug
NAME        Dydrogesterone (JP18/USP/INN);
            Duphaston (TN);
            Gynorest (TN)
FORMULA     C21H28O2
EXACT_MASS  312.2089
MOL_WEIGHT  312.4458
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2478
            ATC code: G03DB01
            Product: D01217<JP>
EFFICACY    Menstruation disorder agent, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 152-62-5
            PubChem: 7848280
            ChEBI: 31527
            LigandBox: D01217
            NIKKAJI: J3.272G
ATOM        23
            1   C1x C    26.5729  -16.7810
            2   C5x C    26.5729  -18.1468
            3   C2x C    27.7586  -18.8297
            4   C1x C    27.7586  -16.0981
            5   C1z C    28.9374  -16.7810
            6   C2y C    28.9316  -18.1468
            7   C2x C    30.1115  -18.8349
            8   C2x C    31.2972  -18.1569
            9   C1y C    30.1231  -16.1032
            10  C1y C    31.2972  -16.7941
            11  C1x C    31.3196  -14.0695
            12  C1x C    30.1343  -14.7410
            13  C1z C    32.4914  -14.7599
            14  C1y C    32.4776  -16.1298
            15  C1x C    34.8506  -16.0837
            16  C1x C    34.8643  -14.7835
            17  C1y C    33.6847  -14.0867
            18  C5a C    33.6983  -12.7209
            19  C1a C    34.8880  -12.0498
            20  O5a O    32.5223  -12.0262
            21  O5x O    25.3903  -18.8304
            22  C1a C    28.9251  -15.4151
            23  C1a C    32.4778  -13.3871
BOND        26
            1    11  12 1
            2    12   9 1
            3     2   3 1
            4     3   6 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8    13  14 1
            9    15  16 1
            10   16  17 1
            11   17  13 1
            12   14  15 1
            13    8  10 1
            14   17  18 1 #Up
            15    9   5 1
            16   18  19 1
            17    5   4 1
            18   18  20 2
            19    4   1 1
            20    2  21 2
            21    5  22 1 #Down
            22    1   2 1
            23    9  10 1
            24   10  14 1
            25   13  11 1
            26   13  23 1 #Up
///
ENTRY       D01218                      Drug
NAME        Fezatione (JAN/INN)
FORMULA     C17H14N2S2
EXACT_MASS  310.0598
MOL_WEIGHT  310.4365
EFFICACY    Antifungal
DBLINKS     CAS: 15387-18-5
            PubChem: 7848281
            ChEBI: 31610
            LigandBox: D01218
            NIKKAJI: J8.563D
ATOM        21
            1   C8y C    19.8800   -7.7000
            2   N4y N    19.8800   -6.3000
            3   C8y C    18.5485   -5.8674
            4   S2x S    17.7256   -7.0000
            5   C8x C    18.5485   -8.1326
            6   C8y C    21.0924   -8.4000
            7   C2b C    22.3049   -6.3000
            8   N2b N    21.0924   -5.6000
            9   S0  S    18.1197   -4.5478
            10  C8x C    21.0924   -9.7998
            11  C8x C    22.3049  -10.4998
            12  C8x C    23.5173   -9.7998
            13  C8x C    23.5173   -8.4000
            14  C8x C    22.3049   -7.7000
            15  C8y C    23.5360   -5.5890
            16  C8x C    24.7412   -6.2847
            17  C8x C    25.9535   -5.5846
            18  C8y C    25.9535   -4.1846
            19  C8x C    24.7483   -3.4889
            20  C8x C    23.5359   -4.1890
            21  C1a C    27.1714   -3.4812
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     7   8 2
            8     2   8 1
            9     3   9 2
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    6  14 1
            16    7  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
///
ENTRY       D01219                      Drug
NAME        Oxypertine (JAN/USAN/INN);
            Forit (TN)
FORMULA     C23H29N3O2
EXACT_MASS  379.226
MOL_WEIGHT  379.4953
REMARK      Therapeutic category: 1179
            ATC code: N05AE01
            Product: D01219<JP>
EFFICACY    Antidepressant, Antipsychotic
INTERACTION  
DBLINKS     CAS: 153-87-7
            PubChem: 7848282
            ChEBI: 31952
            LigandBox: D01219
            NIKKAJI: J2.556I
ATOM        28
            1   C8y C    12.2500  -20.7200
            2   C8y C    11.5500  -21.9800
            3   C8x C    12.2500  -23.1700
            4   C8y C    13.6500  -23.1700
            5   C8y C    14.3500  -21.9100
            6   C8x C    13.5800  -20.7200
            7   N4x N    14.6300  -24.1500
            8   C8y C    15.8900  -23.5900
            9   C8y C    15.6800  -22.1900
            10  C1a C    17.1500  -24.2900
            11  O2a O    11.6200  -19.4600
            12  C1a C    10.2200  -19.4600
            13  O2a O    10.1500  -21.9800
            14  C1a C     9.4500  -20.7900
            15  C1b C    16.8700  -21.4900
            16  C1b C    18.0600  -22.1900
            17  N1y N    19.2500  -21.4900
            18  C1x C    20.4400  -22.1900
            19  C1x C    21.7000  -21.4900
            20  N1y N    21.7000  -20.0900
            21  C1x C    20.5100  -19.3900
            22  C1x C    19.2500  -20.0900
            23  C8y C    22.8900  -19.3900
            24  C8x C    24.0800  -20.0900
            25  C8x C    25.3400  -19.3900
            26  C8x C    25.3400  -17.9900
            27  C8x C    24.1500  -17.2900
            28  C8x C    22.8900  -17.9900
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16   15  16 1
            17   15   9 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D01220                      Drug
NAME        Trapidil (JP18/INN);
            Rocornal (TN)
FORMULA     C10H15N5
EXACT_MASS  205.1327
MOL_WEIGHT  205.2596
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
REMARK      Therapeutic category: 2171
            ATC code: C01DX11
            Product: D01220<JP>
EFFICACY    Vasodilator, Phosphodiesterase inhibitor
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
            TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 15421-84-8
            PubChem: 7848283
            ChEBI: 32254
            PDB-CCD: K1S
            LigandBox: D01220
            NIKKAJI: J3.445B
ATOM        15
            1   C8y C    12.3900  -17.5700
            2   N4y N    12.3900  -16.1700
            3   C8y C    11.1776  -15.4700
            4   C8x C     9.9651  -16.1700
            5   C8y C     9.9651  -17.5700
            6   N5x N    11.1776  -18.2700
            7   N5x N    13.7215  -18.0026
            8   C8x C    14.5444  -16.8700
            9   N5x N    13.7215  -15.7374
            10  N1c N    11.1776  -14.0702
            11  C1b C    12.4068  -13.3603
            12  C1b C     9.9820  -13.3798
            13  C1a C     8.7948  -14.0652
            14  C1a C    13.6108  -14.0554
            15  C1a C     8.7340  -18.2810
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    3  10 1
            12   10  11 1
            13   10  12 1
            14   12  13 1
            15   11  14 1
            16    5  15 1
///
ENTRY       D01221                      Drug
NAME        gamma Oryzanol (JAN);
            Hi-Z (TN)
FORMULA     C40H58O4
EXACT_MASS  602.4335
MOL_WEIGHT  602.8861
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 1129 2189
            Product: D01221<JP>
EFFICACY    Antianxiety, Antihyperlipidemic
DBLINKS     CAS: 11042-64-1
            PubChem: 7848284
            ChEBI: 32345
            LigandBox: D01221
            NIKKAJI: J209.230A
ATOM        44
            1   C1x C    12.5300   -7.3500
            2   C1y C    12.5300   -8.7500
            3   C1z C    13.7424   -9.4500
            4   C1y C    14.9549   -8.7500
            5   C1z C    14.9549   -7.3500
            6   C1x C    13.7424   -6.6500
            7   C1x C    16.1673   -9.4500
            8   C1x C    17.3797   -8.7500
            9   C1y C    17.3797   -7.3500
            10  C1z C    16.1673   -6.6500
            11  C1z C    18.5922   -6.6500
            12  C1z C    18.5922   -5.2500
            13  C1x C    17.3797   -4.5500
            14  C1x C    16.1673   -5.2500
            15  C1x C    19.9237   -7.0826
            16  C1x C    20.7466   -5.9500
            17  C1y C    19.9237   -4.8174
            18  C1c C    19.9237   -3.0674
            19  C1a C    21.1501   -2.3590
            20  C1b C    18.7364   -2.3820
            21  C1b C    17.5427   -3.0715
            22  C2b C    16.3544   -2.3856
            23  C2c C    15.1637   -3.0733
            24  C1a C    18.5922   -8.0500
            25  C1a C    18.5922   -3.8500
            26  C1x C    14.9549   -5.9500
            27  O7a O    11.3176   -9.4500
            28  C1a C    13.9739   -2.3865
            29  C1a C    15.1638   -4.4798
            30  C7a C    10.1221   -8.7596
            31  C2b C     8.9347   -9.4451
            32  O6a O    10.1220   -7.3503
            33  C2b C     7.7435   -8.7571
            34  C8y C     6.5540   -9.4438
            35  C8x C     5.3639   -8.7565
            36  C8y C     4.1513   -9.4563
            37  C8y C     4.1511  -10.8563
            38  C8x C     5.3413  -11.5436
            39  C8x C     6.5538  -10.8438
            40  O1a O     2.9256  -11.5638
            41  O2a O     2.9203   -8.7452
            42  C1a C     1.7206   -9.4378
            43  C1a C    13.7424  -11.0600
            44  C1a C    12.2500  -10.4300
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1 #Up
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 2
            27   11  24 1 #Down
            28   12  25 1 #Up
            29    5  26 1 #Up
            30   10  26 1 #Up
            31    2  27 1 #Up
            32   23  28 1
            33   23  29 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   31  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   37  40 1
            46   36  41 1
            47   41  42 1
            48    3  43 1
            49    3  44 1
///
ENTRY       D01222                      Drug
NAME        Citric acid monohydrate (USP);
            Citric acid hydrate (JP18);
            Citric acid (TN)
FORMULA     C6H8O7. H2O
EXACT_MASS  210.0376
MOL_WEIGHT  210.1388
REMARK      Same as: C12649
            Therapeutic category: 7149
            ATC code: A09AB04
            Chemical structure group: DG00111
            Product (DG00111): D01222<JP>
            Product (mixture): D02955<US> D04978<JP> D08741<JP> D08742<JP>
EFFICACY    Pharmaceutic aid (buffering agent, flavor)
DBLINKS     CAS: 5949-29-1
            PubChem: 7848285
            ChEBI: 31404
            LigandBox: D01222
            NIKKAJI: J231.624B
ATOM        14
            1   O0  O    24.7212  -16.2585
            2   C1d C    21.0136  -15.0084
            3   C1b C    19.8023  -15.7046
            4   C1b C    22.2248  -15.6987
            5   C6a C    21.7040  -13.7912
            6   O1a O    20.3054  -13.7912
            7   C6a C    18.5968  -15.0141
            8   C6a C    22.2131  -17.0973
            9   O6a O    20.9959  -12.5741
            10  O6a O    23.1084  -13.7912
            11  O6a O    17.3857  -15.7163
            12  O6a O    18.5851  -13.6157
            13  O6a O    23.4244  -17.7995
            14  O6a O    20.9959  -17.7935
BOND        12
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 2
///
ENTRY       D01223                      Drug
NAME        Capecitabine (JAN/USP/INN);
            Xeloda (TN)
FORMULA     C15H22FN3O6
EXACT_MASS  359.1493
MOL_WEIGHT  359.3501
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C12650
            Therapeutic category: 4223
            ATC code: L01BC06
            Product: D01223<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Colorectal cancer [DS:H00020]
            Breast cancer [DS:H00031]
COMMENT     Active form of prodrug: Fluorouracil [DR:D00584]
TARGET      TYMS [HSA:7298] [KO:K00560]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 154361-50-9
            PubChem: 7848286
            ChEBI: 31348
            LigandBox: D01223
            NIKKAJI: J949.163E
ATOM        25
            1   C1y C    11.2700  -21.5600
            2   C1y C    12.6700  -21.5600
            3   C1y C    13.1600  -20.2300
            4   O2x O    11.9700  -19.4600
            5   C1y C    10.8500  -20.2300
            6   C1a C     9.5200  -19.8100
            7   O1a O    10.4300  -22.7500
            8   O1a O    13.5100  -22.7500
            9   N4y N    14.4900  -19.8100
            10  C8y C    15.6800  -20.5100
            11  N5x N    16.9400  -19.8100
            12  C8y C    16.9400  -18.4100
            13  C8y C    15.7500  -17.7100
            14  C8x C    14.4900  -18.4100
            15  O5x O    15.6800  -21.9100
            16  X   F    15.7500  -16.3800
            17  N1b N    18.1300  -17.7100
            18  C7a C    19.3200  -18.4100
            19  O7a O    20.5100  -17.7100
            20  C1b C    21.7000  -18.4100
            21  C1b C    22.8900  -17.7100
            22  C1b C    24.0800  -18.4100
            23  C1b C    25.2700  -17.7100
            24  C1a C    26.4600  -18.4100
            25  O6a O    19.3200  -19.8100
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     1   7 1 #Down
            8     2   8 1 #Down
            9     3   9 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   10  15 2
            17   13  16 1
            18   17  18 1
            19   17  12 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   18  25 2
///
ENTRY       D01224                      Drug
NAME        Phenylpropanolamine hydrochloride (JAN/USP)
FORMULA     C9H13NO. HCl
EXACT_MASS  187.0764
MOL_WEIGHT  187.6666
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: R01BA01
            Chemical structure group: DG01041
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Relative configuration (racemic mixture)
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 154-41-6
            PubChem: 7848287
            ChEBI: 31996
            LigandBox: D01224
            NIKKAJI: J358.575A
ATOM        12
            1   X   Cl   23.3842  -16.3448
            2   C8x C    13.8836  -16.2191
            3   C8x C    13.8836  -17.6084
            4   C8x C    15.1340  -18.3031
            5   C8x C    16.3150  -17.6084
            6   C8y C    16.3150  -16.2191
            7   C8x C    15.1340  -15.5244
            8   C1c C    17.5654  -15.4549
            9   C1c C    18.7464  -16.1496
            10  O1a O    17.5654  -14.0655
            11  N1a N    19.9273  -15.5244
            12  C1a C    18.7464  -17.6084
BOND        11
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   6 1
            8     8   9 1
            9     8  10 1 #Up
            10    9  11 1
            11    9  12 1 #Up
///
ENTRY       D01225                      Drug
NAME        Cocarboxylase (JAN/INN);
            Thiamine pyrophosphate;
            Coenzymate (TN)
FORMULA     C12H19N4O7P2S. Cl
EXACT_MASS  460.0138
MOL_WEIGHT  460.7674
REMARK      ATC code: A11DA01
            Chemical structure group: DG02934
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 active form
            See Vitamin B1 [CPD:C00378]
DBLINKS     CAS: 154-87-0
            PubChem: 7848288
            ChEBI: 18290
            LigandBox: D01225
            NIKKAJI: J237.475G
ATOM        27
            1   X   Cl   15.2463  -18.6560 #-
            2   N5x N    11.5486  -20.7167
            3   C8y C    11.5486  -22.1165
            4   N5x N    12.7384  -22.8165
            5   C8x C    13.9983  -22.1165
            6   C8y C    13.9983  -20.7167
            7   C8y C    12.7384  -20.0168
            8   C1a C    10.3587  -22.8165
            9   C1b C    15.1881  -20.0168
            10  N5y N    16.3780  -20.7167 #+
            11  C8y C    17.4978  -21.5566
            12  C8y C    18.6877  -20.7867
            13  S2x S    18.2677  -19.3869
            14  C8x C    16.8679  -19.3869
            15  C1a C    17.4978  -22.9564
            16  C1b C    19.8775  -21.4866
            17  C1b C    21.0674  -20.7867
            18  O2b O    22.2572  -21.4866
            19  P1b P    23.6571  -21.4866
            20  O2c O    25.0569  -21.4866
            21  P1b P    26.4567  -21.4866
            22  O1c O    26.4567  -20.0868
            23  O1c O    27.8565  -21.4866
            24  O1c O    26.4567  -22.8864
            25  O1c O    23.6571  -20.0868
            26  O1c O    23.6571  -22.8864
            27  N1a N    12.7212  -18.6201
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15   11  15 1
            16   12  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   21  23 1
            24   21  24 1
            25   19  25 2
            26   19  26 1
            27    7  27 1
///
ENTRY       D01226                      Drug
NAME        Sulpiride (JP18/USAN/INN);
            Dogmatyl (TN)
FORMULA     C15H23N3O4S
EXACT_MASS  341.1409
MOL_WEIGHT  341.4258
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      Therapeutic category: 1179 2329
            ATC code: N05AL01
            Product: D01226<JP>
EFFICACY    Antidepressant, Antipsychotic, Anti-ulcerative, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 15676-16-1
            PubChem: 7848289
            ChEBI: 32168
            LigandBox: D01226
            NIKKAJI: J3.446K
ATOM        23
            1   C8y C    11.2700  -23.1000
            2   C8x C    11.2700  -21.7000
            3   C8x C    12.4600  -21.0000
            4   C8y C    13.7200  -21.7000
            5   C8y C    13.7200  -23.1000
            6   C8x C    12.4600  -23.8000
            7   C5a C    14.9100  -23.8000
            8   N1b N    16.1000  -23.1000
            9   O5a O    14.9100  -25.2000
            10  O2a O    14.9100  -21.0000
            11  C1b C    17.2900  -23.8000
            12  C1y C    18.4800  -23.1000
            13  C1x C    18.9000  -21.7700
            14  C1x C    20.3000  -21.7700
            15  C1x C    20.7900  -23.1000
            16  N1y N    19.6700  -23.9400
            17  C1b C    19.6700  -25.3400
            18  C1a C    20.8600  -26.0400
            19  S4a S    10.0800  -23.8000
            20  N1a N     8.8200  -24.5000
            21  O3c O     9.3800  -22.6100
            22  O3c O    11.0600  -24.7800
            23  C1a C    14.9100  -19.6000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20    1  19 1
            21   19  20 1
            22   19  21 2
            23   19  22 2
            24   10  23 1
///
ENTRY       D01227                      Drug
NAME        Bosentan (USAN);
            Bosentan hydrate (JAN);
            Tracleer (TN)
FORMULA     C27H29N5O6S. H2O
EXACT_MASS  569.1944
MOL_WEIGHT  569.6293
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 2190
            ATC code: C02KX01
            Chemical structure group: DG00266
            Product (DG00266): D01227<JP/US>
EFFICACY    Antihypertensive, Endothelin receptor antagonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
TARGET      EDNR [HSA:1909 1910] [KO:K04197 K04198]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
DBLINKS     CAS: 157212-55-0
            PubChem: 7848290
            ChEBI: 31300
            LigandBox: D01227
ATOM        40
            1   C8y C    29.0489  -21.7832
            2   C8x C    27.8386  -21.0866
            3   C8x C    26.6301  -21.7864
            4   C8y C    26.6320  -23.1827
            5   C8x C    27.8423  -23.8794
            6   C8x C    29.0507  -23.1795
            7   N5x N    30.2731  -23.8730
            8   C8y C    31.4763  -23.1692
            9   N1b N    31.4685  -21.7756
            10  O2a O    33.8684  -25.9698
            11  C1b C    33.8615  -27.3629
            12  C1b C    35.0645  -28.0655
            13  O1a O    36.2744  -27.3750
            14  C8x C    36.2815  -25.9819
            15  C8x C    35.0785  -25.2793
            16  C8y C    29.0558  -25.9556
            17  N5x N    27.8457  -25.2590
            18  C8x C    26.6372  -25.9588
            19  C8x C    26.6391  -27.3551
            20  C8x C    27.8494  -28.0517
            21  N5x N    29.0576  -27.3519
            22  C8y C    30.2660  -25.2661
            23  N5x N    31.4684  -25.9694
            24  C8y C    35.0858  -23.8870
            25  C8x C    37.4916  -25.2924
            26  C8x C    37.4987  -23.8993
            27  C8y C    36.2957  -23.1964
            28  C8y C    32.6795  -23.8801
            29  C8y C    32.6724  -25.2732
            30  O2a O    33.8894  -23.1895
            31  O2a O    36.3519  -21.7972
            32  C1d C    25.4182  -23.8659
            33  O3c O    31.3848  -20.2000
            34  C1a C    37.5550  -21.0937
            35  S4a S    30.2378  -21.0726
            36  O3c O    28.9291  -20.1931
            37  C1a C    24.2093  -23.1500
            38  C1a C    25.4028  -25.2700
            39  C1a C    24.2058  -24.5659
            40  O0  O    40.4119  -24.5062
BOND        42
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   32  37 1
            41   32  38 1
            42   32  39 1
///
ENTRY       D01228                      Drug
NAME        Distigmine bromide (JP18/INN);
            Ubretid (TN)
FORMULA     C22H32N4O4. 2Br
EXACT_MASS  574.079
MOL_WEIGHT  576.3219
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01719  Parasympathomimetic agent
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1231 1312
            ATC code: N07AA03
            Chemical structure group: DG00989
            Product (DG00989): D01228<JP>
EFFICACY    Acetylcholinesterase inhibitor
COMMENT     Quaternary ammonium compound
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 15876-67-2
            PubChem: 7848291
            ChEBI: 31512
            LigandBox: D01228
            NIKKAJI: J231.100C
ATOM        32
            1   X   Br   10.8112  -13.6523 #-
            2   X   Br   32.7804  -20.1826 #-
            3   C8y C    29.7353  -17.3380
            4   C8x C    29.7284  -18.7366
            5   N5y N    30.9361  -19.4420 #+
            6   C8x C    32.1507  -18.7488
            7   C8x C    32.1578  -17.3503
            8   C8x C    30.9502  -16.6449
            9   C8y C    14.0147  -16.7005
            10  O7a O    15.2248  -17.3903
            11  C8x C    14.0147  -15.2917
            12  C8x C    12.7989  -17.3962
            13  C7a C    16.4406  -16.6947
            14  N5y N    12.7989  -14.5844 #+
            15  C8x C    11.5772  -16.7005
            16  N1c N    17.6566  -17.3845
            17  O6a O    16.4348  -15.2800
            18  C8x C    11.5772  -15.2917
            19  C1a C    12.8047  -13.1816
            20  C1b C    18.8667  -16.6771
            21  C1a C    17.6566  -18.7875
            22  C1b C    20.0796  -17.3662
            23  C1b C    21.2803  -16.6669
            24  C1b C    22.4953  -17.3592
            25  C1b C    23.6960  -16.6599
            26  C1b C    24.9110  -17.3521
            27  N1c N    26.1117  -16.6529
            28  C7a C    27.3267  -17.3450
            29  O7a O    28.5275  -16.6458
            30  O6a O    27.3196  -18.7436
            31  C1a C    30.9686  -20.8345
            32  C1a C    26.1051  -15.2323
BOND        31
            1     9  11 1
            2     9  12 2
            3    10  13 1
            4    11  14 2
            5    12  15 1
            6    13  16 1
            7    13  17 2
            8    14  18 1
            9    14  19 1
            10   16  20 1
            11   16  21 1
            12   15  18 2
            13    4   5 2
            14   20  22 1
            15    5   6 1
            16   22  23 1
            17    6   7 2
            18   23  24 1
            19    7   8 1
            20   24  25 1
            21    8   3 2
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   28  29 1
            26   29   3 1
            27    3   4 1
            28   28  30 2
            29    9  10 1
            30    5  31 1
            31   27  32 1
///
ENTRY       D01229                      Drug
NAME        Paramethasone acetate (JAN/USAN);
            Haldrone (TN)
FORMULA     C24H31FO6
EXACT_MASS  434.2105
MOL_WEIGHT  434.4977
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C12656
            ATC code: H02AB05
            Chemical structure group: DG00508
EFFICACY    Anti-inflammatory, Immunosuppressant, Glucocorticoid receptor agonist
COMMENT     fluorinated steroid
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1597-82-6
            PubChem: 7848292
            ChEBI: 31963
            LigandBox: D01229
            NIKKAJI: J7.525F
ATOM        31
            1   C1y C    24.4746  -21.4862
            2   C1y C    25.7237  -20.8091
            3   C1y C    23.2954  -20.7915
            4   C1x C    24.4746  -22.8522
            5   C1z C    25.6713  -19.4489
            6   C1x C    28.0120  -20.7682
            7   C1z C    22.1104  -21.4745
            8   C1y C    23.3071  -19.4314
            9   C1y C    23.2837  -23.5293
            10  C1z C    26.8563  -18.7834
            11  C1x C    24.4980  -18.7543
            12  C1a C    25.7646  -18.0888
            13  C1y C    28.0296  -19.4782
            14  C2y C    22.1046  -22.8405
            15  C2x C    20.9254  -20.7857
            16  C1a C    22.0346  -20.1611
            17  O1a O    22.1280  -18.7367
            18  X   F    23.2780  -24.9069
            19  C5a C    26.8737  -16.9917
            20  O1a O    27.9829  -17.9488
            21  C1a C    29.5005  -19.1279
            22  C2x C    20.9254  -23.5234
            23  C2x C    19.7347  -21.4745
            24  C1b C    28.0704  -16.3262
            25  O5a O    25.6947  -16.2970
            26  C5x C    19.7347  -22.8405
            27  O7a O    29.2437  -17.0208
            28  O5x O    18.5554  -23.5234
            29  C7a C    30.4609  -16.3357
            30  C1a C    31.6626  -17.0471
            31  O6a O    30.4761  -14.9391
BOND        34
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     5  12 1 #Up
            10    6  13 1
            11    7  14 1
            12    7  15 1
            13    7  16 1 #Up
            14    8  17 1 #Up
            15    9  18 1 #Down
            16   10  19 1 #Up
            17   10  20 1 #Down
            18   13  21 1 #Down
            19   14  22 2
            20   15  23 2
            21   19  24 1
            22   19  25 2
            23   22  26 1
            24   24  27 1
            25   26  28 2
            26    8  11 1
            27    9  14 1
            28   10  13 1
            29   23  26 1
            30   27  29 1
            31    1   2 1
            32   29  30 1
            33    1   3 1
            34   29  31 2
///
ENTRY       D01230                      Drug
NAME        Flunitrazepam (JP18/USAN/INN);
            Rohypnol (TN)
FORMULA     C16H12FN3O3
EXACT_MASS  313.0863
MOL_WEIGHT  313.2832
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1124
            ATC code: N05CD03
            Product: D01230<JP>
EFFICACY    Anesthetic (intravenous), Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 1622-62-4
            PubChem: 7848293
            ChEBI: 31622
            LigandBox: D01230
            NIKKAJI: J3.675G
ATOM        23
            1   C2y C    18.2031  -15.9778
            2   C8y C    17.3604  -14.8674
            3   C8y C    17.6959  -13.5097
            4   N1y N    18.9577  -12.9311
            5   N2x N    19.6099  -15.9330
            6   C5x C    20.2122  -13.5539
            7   C1x C    20.4989  -14.9236
            8   C8x C    16.6880  -12.5406
            9   C8x C    15.3451  -12.9289
            10  C8y C    15.0097  -14.2867
            11  C8x C    16.0175  -15.2555
            12  O5x O    21.2571  -12.6188
            13  N2b N    13.6439  -14.6814 #+
            14  C8y C    17.5682  -17.2284
            15  C8x C    16.1656  -17.2284
            16  C8x C    15.4651  -18.4417
            17  C8x C    16.1656  -19.6550
            18  C8x C    17.5682  -19.6550
            19  C8y C    18.2687  -18.4417
            20  X   F    19.6806  -18.4418
            21  C1a C    18.9795  -11.5553
            22  O3a O    13.6439  -16.0814
            23  O3a O    12.5377  -13.8498 #-
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   13  22 2
            25   13  23 1
///
ENTRY       D01231                      Drug
NAME        Piroheptine hydrochloride (JAN);
            Trimol (TN)
FORMULA     C22H25N. HCl
EXACT_MASS  339.1754
MOL_WEIGHT  339.9015
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            Chemical structure group: DG01272
            Product (DG01272): D01231<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 16378-22-6
            PubChem: 7848294
            ChEBI: 32018
            LigandBox: D01231
            NIKKAJI: J327.463B
ATOM        24
            1   C1x C    16.4252  -11.3873
            2   C8y C    15.5808  -10.2747
            3   C8y C    15.9169   -8.9142
            4   C2y C    17.1814   -8.3345
            5   C1x C    17.8348  -11.4126
            6   C8y C    18.4383   -8.9585
            7   C8y C    18.7256  -10.3310
            8   C8x C    14.9070   -7.9431
            9   C8x C    13.5614   -8.3323
            10  C8x C    13.2253   -9.6928
            11  C8x C    14.2351  -10.6636
            12  C8x C    20.0604  -10.7693
            13  C8x C    21.1075   -9.8323
            14  C8x C    20.8204   -8.4598
            15  C8x C    19.4853   -8.0215
            16  C2y C    17.1331   -6.9558
            17  C1y C    18.2593   -6.0760
            18  N1y N    17.7706   -4.7330
            19  C1x C    16.3423   -4.7828
            20  C1x C    15.9484   -6.1566
            21  C1a C    19.6187   -6.4657
            22  C1b C    18.4279   -3.4969
            23  C1a C    19.8279   -3.4969
            24  X   Cl   24.0826   -9.5529
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   17  21 1
            25   18  22 1
            26   22  23 1
///
ENTRY       D01232                      Drug
NAME        Nicametate citrate (JAN)
FORMULA     C12H18N2O2. C6H8O7
EXACT_MASS  414.1638
MOL_WEIGHT  414.407
REMARK      Chemical structure group: DG01515
EFFICACY    Vasodilator
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 1641-74-3
            PubChem: 7848295
            ChEBI: 31901
            LigandBox: D01232
ATOM        29
            1   C8x C    17.6298  -15.2896
            2   N5x N    16.4135  -15.9827
            3   C8x C    16.4055  -17.3824
            4   C8x C    17.6138  -18.0892
            5   C8x C    18.8301  -17.3961
            6   C8y C    18.8381  -15.9964
            7   C7a C    20.0410  -15.2967
            8   O7a O    21.2432  -15.9967
            9   C1b C    22.4524  -15.3038
            10  C1b C    23.6544  -16.0039
            11  N1c N    24.8636  -15.3108
            12  C1b C    26.0656  -16.0108
            13  C1a C    27.2748  -15.3179
            14  O6a O    20.0340  -13.8966
            15  C1b C    24.8564  -13.9107
            16  C1a C    26.0656  -13.2037
            17  C1d C    34.8337  -15.0358
            18  C1b C    33.6282  -15.7380
            19  C1b C    36.0508  -15.7263
            20  C6a C    35.5359  -13.8186
            21  O1a O    34.1256  -13.8127
            22  C6a C    32.4109  -15.0417
            23  C6a C    36.0508  -17.1308
            24  O6a O    34.8219  -12.5956
            25  O6a O    36.9345  -13.8186
            26  O6a O    31.1938  -15.7440
            27  O6a O    32.3992  -13.6372
            28  O6a O    37.2681  -17.8273
            29  O6a O    34.8277  -17.8273
BOND        28
            1     4   5 1
            2    11  12 1
            3     5   6 2
            4    12  13 1
            5     6   1 1
            6     7  14 2
            7    11  15 1
            8     6   7 1
            9    15  16 1
            10    7   8 1
            11    1   2 2
            12    8   9 1
            13    2   3 1
            14    9  10 1
            15    3   4 2
            16   10  11 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   23  29 2
///
ENTRY       D01233                      Drug
NAME        Oxyfedrine hydrochloride (JAN);
            Ildamen (TN)
FORMULA     C19H23NO3. HCl
EXACT_MASS  349.1445
MOL_WEIGHT  349.8518
REMARK      ATC code: C01DX03
            Chemical structure group: DG00233
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 16777-42-7
            PubChem: 7848296
            ChEBI: 31950
            LigandBox: D01233
            NIKKAJI: J369.107A
ATOM        24
            1   X   Cl   31.6137  -18.8011
            2   C8y C    28.1517  -17.3426
            3   C8x C    26.9338  -18.0366
            4   C8x C    26.9258  -19.4381
            5   C8x C    28.1357  -20.1459
            6   C8x C    29.3534  -19.4519
            7   C8x C    29.3613  -18.0504
            8   C8x C    19.7120  -15.2255
            9   C8x C    18.4942  -15.9195
            10  C8x C    18.4862  -17.3210
            11  C8y C    19.6961  -18.0288
            12  C8x C    20.9137  -17.3348
            13  C8y C    20.9217  -15.9333
            14  C5a C    22.1263  -15.2327
            15  C1b C    23.3299  -15.9336
            16  C1b C    24.5406  -15.2398
            17  N1b N    25.7443  -15.9408
            18  C1c C    26.9551  -15.2468
            19  C1c C    28.1586  -15.9477
            20  O5a O    22.1192  -13.8308
            21  O1a O    29.3693  -15.2539
            22  O2a O    19.6837  -19.4242
            23  C1a C    20.9934  -19.9764
            24  C1a C    26.9479  -13.8379
BOND        24
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   2 2
            7    13  14 1
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  21 1
            14   14  20 2
            15    8   9 1
            16    9  10 2
            17   10  11 1
            18   11  12 2
            19   11  22 1
            20   12  13 1
            21   22  23 1
            22   13   8 2
            23   18  24 1 #Up
            24   19   2 1 #Down
///
ENTRY       D01234                      Drug
NAME        Pantethine (JP18);
            Pantosin (TN)
FORMULA     C22H42N4O8S2
EXACT_MASS  554.2444
MOL_WEIGHT  554.7209
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Same as: C12661
            Therapeutic category: 3133
            ATC code: A11HA32
            Product: D01234<JP>
EFFICACY    Supplement (pantothenic acid)
DBLINKS     CAS: 16816-67-4
            PubChem: 7848297
            ChEBI: 181909 31959
            LigandBox: D01234
            NIKKAJI: J9.880I J9.893K
ATOM        36
            1   C1b C    11.0019  -19.7612
            2   C1d C    12.2104  -20.4538
            3   C1c C    13.4190  -19.7541
            4   C5a C    14.6275  -20.4467
            5   N1b N    15.8361  -19.7470
            6   C1b C    17.0446  -20.4397
            7   C1b C    18.2531  -19.7400
            8   C5a C    19.4617  -20.4326
            9   N1b N    20.6702  -19.7329
            10  C1b C    21.8787  -20.4255
            11  C1b C    23.0873  -19.7258
            12  O1a O    10.9948  -18.3619
            13  O1a O    13.4119  -18.3548
            14  C1a C    10.9948  -21.1464
            15  C1a C    13.2790  -21.1535
            16  O5a O    14.6204  -21.8460
            17  O5a O    19.4545  -21.8320
            18  S3a S    24.3000  -20.4241
            19  S3a S    25.6952  -20.4185
            20  C1b C    27.0521  -19.7612
            21  C1b C    28.2606  -20.4609
            22  N1b N    29.4692  -19.7612
            23  C5a C    30.6777  -20.4609
            24  C1b C    31.8863  -19.7612
            25  C1b C    33.0948  -20.4609
            26  N1b N    34.3033  -19.7612
            27  C5a C    35.5119  -20.4609
            28  C1c C    36.7204  -19.7612
            29  C1d C    37.9289  -20.4609
            30  C1b C    39.1375  -19.7612
            31  O5a O    30.6706  -21.8603
            32  O5a O    35.5047  -21.8603
            33  O1a O    36.7833  -18.3619
            34  O1a O    39.1303  -18.3619
            35  C1a C    36.7133  -21.1535
            36  C1a C    39.1375  -21.1606
BOND        35
            1     4   5 1
            2    18  19 1
            3     9  10 1
            4     2   3 1
            5    20  21 1
            6    10  11 1
            7    21  22 1
            8     5   6 1
            9    22  23 1
            10    1  12 1
            11   23  24 1
            12    1   2 1
            13   24  25 1
            14    3  13 1
            15   25  26 1
            16    6   7 1
            17   26  27 1
            18    2  14 1
            19   27  28 1
            20    3   4 1
            21   28  29 1
            22    2  15 1
            23   29  30 1
            24    7   8 1
            25   23  31 2
            26    4  16 2
            27   27  32 2
            28   28  33 1
            29    8  17 2
            30   30  34 1
            31    8   9 1
            32   29  35 1
            33   11  18 1
            34   29  36 1
            35   19  20 1
///
ENTRY       D01235                      Drug
NAME        Josamycin (JP18/USAN/INN);
            Leucomycin A3;
            JM;
            Josamycin (TN)
FORMULA     C42H69NO15
EXACT_MASS  827.4667
MOL_WEIGHT  827.995
SOURCE      Streptomyces narbonensis [TAX:67333]
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C12662
            Therapeutic category: 6145
            ATC code: J01FA07
            Chemical structure group: DG00604
            Product (DG00604): D01235<JP> D05351<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 16846-24-5
            PubChem: 7848298
            ChEBI: 31739
            LigandBox: D01235
            NIKKAJI: J979B
ATOM        58
            1   C1y C    28.8885  -21.4172
            2   C1y C    29.9965  -22.0654
            3   O2a O    27.7850  -22.0654
            4   C1y C    28.8885  -20.1443
            5   C1y C    31.1167  -21.4172
            6   N1c N    29.9965  -23.3451
            7   C1y C    26.6827  -22.7024
            8   O2x O    29.9965  -19.5073
            9   C1a C    27.7908  -19.5073
            10  C1y C    31.1167  -20.1443
            11  O1a O    32.2259  -22.0654
            12  C1a C    31.1054  -23.9810
            13  C1a C    28.8942  -23.9810
            14  C1x C    26.6827  -23.9753
            15  O2x O    25.5624  -22.0654
            16  O2a O    33.3513  -17.3301
            17  C1z C    25.5624  -24.6234
            18  C1y C    24.4544  -22.7024
            19  C1y C    29.9346  -13.6690
            20  C1y C    24.4544  -23.9753
            21  C1a C    24.6985  -25.8456
            22  O1a O    26.4614  -26.0049
            23  C1a C    23.3567  -22.0654
            24  C1y C    29.9291  -12.3555
            25  C1y C    28.8732  -14.3344
            26  O7a O    23.3567  -24.6234
            27  C1x C    28.7862  -11.7129
            28  C1b C    31.0257  -11.7072
            29  C1y C    28.8088  -15.7160
            30  O2a O    27.7584  -13.7029
            31  C1y C    28.7862  -10.4232
            32  C4a C    32.1404  -12.3387
            33  C1x C    27.6659  -16.3073
            34  C1y C    27.6601   -9.7862
            35  C1a C    29.8885   -9.7806
            36  O4a O    33.2427  -11.6903
            37  C7x C    26.5058  -15.6647
            38  C2x C    26.5578  -10.4232
            39  O1a O    27.6601   -8.5141
            40  O7x O    25.3471  -16.3018
            41  O6a O    26.5058  -14.3851
            42  C2x C    26.5578  -11.7129
            43  C1y C    24.2042  -15.6071
            44  C2x C    25.4262  -12.3555
            45  C1x C    24.1874  -14.2540
            46  C1a C    23.0782  -16.2214
            47  C2x C    25.4092  -13.6520
            48  C1a C    27.8181  -12.4292
            49  C7a C    22.2529  -23.9972
            50  C1b C    21.1550  -24.6454
            51  O6a O    22.2401  -22.7296
            52  C1c C    20.0512  -24.0260
            53  C1a C    18.9628  -24.6722
            54  C1a C    20.0357  -22.7605
            55  O7a O    29.9721  -16.3864
            56  C7a C    29.9733  -17.7371
            57  O6a O    31.1435  -18.4114
            58  C1a C    28.8042  -18.4134
BOND        60
            1    10  16 1 #Up
            2    14  17 1
            3    15  18 1
            4    19  16 1 #Down
            5    17  20 1
            6    17  21 1 #Down
            7    17  22 1 #Up
            8    18  23 1 #Down
            9    19  24 1
            10   19  25 1
            11   20  26 1 #Up
            12   24  27 1
            13   24  28 1 #Down
            14   25  29 1
            15   25  30 1 #Down
            16   27  31 1
            17   28  32 1
            18   29  33 1
            19   31  34 1
            20   31  35 1 #Down
            21   32  36 2
            22   33  37 1
            23   34  38 1
            24   34  39 1 #Down
            25   37  40 1
            26   37  41 2
            27   38  42 2
            28   40  43 1
            29   42  44 1
            30   43  45 1
            31   43  46 1 #Down
            32   44  47 2
            33    8  10 1
            34   18  20 1
            35   45  47 1
            36   30  48 1
            37    1   2 1
            38   26  49 1
            39    1   3 1 #Down
            40   49  50 1
            41    1   4 1
            42   49  51 2
            43    2   5 1
            44   50  52 1
            45    2   6 1 #Up
            46    7   3 1 #Up
            47    4   8 1
            48    4   9 1 #Up
            49    5  10 1
            50    5  11 1 #Down
            51   52  53 1
            52    6  12 1
            53   52  54 1
            54   29  55 1 #Down
            55    6  13 1
            56   55  56 1
            57    7  14 1
            58   56  57 2
            59    7  15 1
            60   56  58 1
///
ENTRY       D01236                      Drug
NAME        Conivaptan hydrochloride (JAN/USAN);
            Vaprisol (TN)
FORMULA     C32H26N4O2. HCl
EXACT_MASS  534.1823
MOL_WEIGHT  535.0354
CLASS       Cardiovascular agent
             DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      ATC code: C03XA02
            Chemical structure group: DG00276
EFFICACY    Diuretic, Vasopressin receptor antagonist
COMMENT     Treatment of hyponatremia and congestive heart failure
TARGET      AVPR1A [HSA:552] [KO:K04226]
            AVPR2 [HSA:554] [KO:K04228]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 168626-94-6
            PubChem: 7848299
            ChEBI: 31430
            LigandBox: D01236
ATOM        39
            1   X   Cl    7.0000  -20.0900
            2   C1x C    10.4300  -19.1800
            3   C8y C     9.5200  -17.9900
            4   C8y C     9.8700  -16.6600
            5   C8y C    11.2000  -16.0300
            6   C1x C    11.8300  -19.1800
            7   C8y C    12.3900  -16.6600
            8   N1y N    12.6700  -18.0600
            9   N4x N     8.7500  -15.8900
            10  C8y C     7.6300  -16.8000
            11  N5x N     8.1900  -17.9900
            12  C1a C     6.2300  -16.8000
            13  C5a C    13.8824  -18.7600
            14  C8y C    15.0949  -18.0600
            15  C8x C    13.5759  -15.9160
            16  C8x C    13.5246  -14.5169
            17  C8x C    12.3346  -13.8869
            18  C8x C    11.1486  -14.6309
            19  O5a O    13.8824  -20.1598
            20  C8x C    16.3260  -18.7710
            21  C8x C    17.5385  -18.0712
            22  C8y C    17.5387  -16.6712
            23  C8x C    16.3076  -15.9602
            24  C8x C    15.0951  -16.6600
            25  N1b N    18.7795  -15.9549
            26  C5a C    19.9794  -16.6479
            27  C8y C    21.1646  -15.9637
            28  O5a O    19.9794  -18.0597
            29  C8y C    22.3568  -16.6524
            30  C8x C    23.5694  -15.9526
            31  C8x C    23.5696  -14.5526
            32  C8x C    22.3774  -13.8639
            33  C8x C    21.1648  -14.5637
            34  C8y C    22.3567  -18.0597
            35  C8x C    21.1242  -18.7714
            36  C8x C    21.1243  -20.1714
            37  C8x C    22.3368  -20.8713
            38  C8x C    23.5693  -20.1597
            39  C8x C    23.5692  -18.7597
BOND        43
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 2
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 1
            9     9  10 1
            10   10  11 2
            11    3  11 1
            12   10  12 1
            13    8  13 1
            14   13  14 1
            15    7  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19    5  18 2
            20   13  19 2
            21   14  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   14  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   27  33 1
            37   29  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   34  39 1
///
ENTRY       D01237                      Drug
NAME        Amogastrin (JAN/INN)
FORMULA     C35H46N6O8S
EXACT_MASS  710.3098
MOL_WEIGHT  710.8401
EFFICACY    Stimulant (gastric secretory)
DBLINKS     CAS: 16870-37-4
            PubChem: 7848300
            ChEBI: 31207
            LigandBox: D01237
            NIKKAJI: J981D
ATOM        50
            1   C1b C    23.2877  -20.3095
            2   C8y C    30.4921  -20.2884
            3   C8y C    19.9663  -13.8947
            4   C8y C    21.3566  -13.8947
            5   C8x C    22.0517  -12.6905
            6   C8x C    21.3566  -11.4864
            7   C8x C    19.9663  -11.4864
            8   C8x C    19.2711  -12.6905
            9   C8y C    19.6839  -15.2502
            10  C8x C    20.8790  -15.9414
            11  N4x N    21.9058  -15.0179
            12  C1a C    11.2874  -17.5639
            13  C1b C    12.4881  -18.2522
            14  C1d C    13.6888  -17.5570
            15  O7a O    14.8896  -18.2451
            16  C7a C    16.0903  -17.5500
            17  N1b N    17.2910  -18.2381
            18  C1c C    18.4917  -17.5429
            19  C5a C    19.6924  -18.2312
            20  N1b N    20.8931  -17.5359
            21  C1c C    22.0939  -18.2240
            22  C5a C    23.2945  -17.5289
            23  N1b N    24.4953  -18.2170
            24  C1c C    25.6961  -17.5218
            25  C5a C    26.8967  -18.2101
            26  N1b N    28.0975  -17.5150
            27  C1c C    29.2983  -18.2030
            28  C5a C    30.4989  -17.5078
            29  C1a C    13.7512  -18.9474
            30  C1a C    13.7512  -16.1669
            31  O6a O    16.0834  -16.1597
            32  C1b C    18.4848  -15.9449
            33  O5a O    19.6855  -19.6214
            34  C1b C    22.0870  -19.6144
            35  C1b C    25.6891  -15.5775
            36  O5a O    23.2877  -16.1387
            37  O5a O    26.8899  -19.6004
            38  C1b C    29.2913  -19.5933
            39  O5a O    30.4921  -16.1176
            40  N1a N    31.6997  -18.2030
            41  C6a C    26.8899  -14.8823
            42  O6a O    28.0906  -15.5706
            43  O6a O    26.8828  -13.4920
            44  S2a S    23.2833  -21.6999
            45  C1a C    24.4852  -22.3987
            46  C8x C    30.4902  -21.6997
            47  C8x C    31.7017  -22.4013
            48  C8x C    32.9151  -21.7029
            49  C8x C    32.9170  -20.2916
            50  C8x C    31.7055  -19.5900
BOND        52
            1     8   3 1
            2    20  21 1
            3    21  22 1
            4    22  23 1
            5    23  24 1
            6     9  10 2
            7    24  25 1
            8    10  11 1
            9    25  26 1
            10   11   4 1
            11   26  27 1
            12    3   9 1
            13   27  28 1
            14   14  29 1
            15   14  30 1
            16   12  13 1
            17   16  31 2
            18   18  32 1 #Up
            19   13  14 1
            20   19  33 2
            21   21  34 1 #Down
            22   14  15 1
            23   24  35 1 #Up
            24    3   4 2
            25   22  36 2
            26   15  16 1
            27   25  37 2
            28    4   5 1
            29   27  38 1 #Down
            30   16  17 1
            31   28  39 2
            32    5   6 2
            33   28  40 1
            34   32   9 1
            35   34   1 1
            36   17  18 1
            37   35  41 1
            38    6   7 1
            39   41  42 1
            40   38   2 1
            41   18  19 1
            42   41  43 2
            43    7   8 2
            44    1  44 1
            45   19  20 1
            46   44  45 1
            47    2  46 2
            48   46  47 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52    2  50 1
///
ENTRY       D01238                      Drug
NAME        Bucladesine sodium (JAN);
            Actosin (TN)
FORMULA     C18H23N5O8P. Na
EXACT_MASS  491.1182
MOL_WEIGHT  491.3675
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
REMARK      Therapeutic category: 2119 2699
            ATC code: C01CE04
            Chemical structure group: DG00230
            Product (DG00230): D01238<JP>
EFFICACY    Anti-ulcerative (skin), Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Cyclic AMP derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 16980-89-5
            PubChem: 7848301
            ChEBI: 31313
            LigandBox: D01238
            NIKKAJI: J318.316E
ATOM        33
            1   C8y C    26.7279  -11.4252
            2   N5x N    27.4398  -12.6360
            3   C1b C    29.5370  -11.4028
            4   C5a C    28.8250  -10.1920
            5   N1b N    27.4204  -10.2031
            6   C1y C    20.1522  -14.0671
            7   C1y C    19.7826  -12.7028
            8   C1x C    18.4164  -12.3407
            9   O2x O    17.4198  -13.3428
            10  P1b P    17.7892  -14.7070
            11  O2x O    19.1554  -15.0691
            12  C1y C    21.5622  -14.0681
            13  C1y C    22.0001  -12.6599
            14  O2x O    20.8588  -11.9009
            15  C8y C    24.6374  -12.6614
            16  N5x N    25.3494  -13.8721
            17  C8x C    26.7540  -13.8610
            18  C8y C    25.3300  -11.4395
            19  C8x C    23.2972  -10.8361
            20  N4y N    23.3088  -12.2349
            21  N5x N    24.6261  -10.3965
            22  O1c O    16.3793  -14.7065
            23  O1c O    17.7790  -16.1134 #-
            24  O7a O    22.2553  -15.2820
            25  O5a O    29.5126   -8.9715
            26  C7a C    21.5459  -16.4970
            27  C1b C    22.2435  -17.7187
            28  O6a O    20.1390  -16.4902
            29  C1b C    23.6599  -17.7256
            30  C1a C    24.3473  -18.9297
            31  C1b C    30.9399  -11.3915
            32  C1a C    31.6577  -12.6120
            33  Z   Na   17.6395  -17.5110 #+
BOND        35
            1     6   7 1
            2    15  16 1
            3    16  17 2
            4    17   2 1
            5     1  18 1
            6    18  15 2
            7     7   8 1 #Up
            8     8   9 1
            9     9  10 1
            10   19  20 1
            11   20  15 1
            12   18  21 1
            13   21  19 2
            14   13  20 1 #Up
            15   10  11 1
            16   10  22 2
            17    6  11 1 #Down
            18   10  23 1
            19   12  24 1 #Down
            20    4  25 2
            21    1   2 2
            22   12  13 1
            23   13  14 1
            24   24  26 1
            25   14   7 1
            26   26  27 1
            27    6  12 1
            28    3   4 1
            29    4   5 1
            30   26  28 2
            31    5   1 1
            32   27  29 1
            33   29  30 1
            34    3  31 1
            35   31  32 1
///
ENTRY       D01239                      Drug
NAME        Prednisolone sodium succinate (JP18/USP);
            Kohakusanin (TN)
FORMULA     C25H31O8. Na
EXACT_MASS  482.1917
MOL_WEIGHT  482.4986
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C12666
            Therapeutic category: 2456
            ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1715-33-9
            PubChem: 7848302
            ChEBI: 32044
            LigandBox: D01239
            NIKKAJI: J7.571J
ATOM        34
            1   C1y C    21.9205  -19.8507
            2   C1y C    20.7278  -20.4930
            3   C1z C    21.9205  -18.4746
            4   C1x C    24.3058  -19.8507
            5   C1y C    19.5810  -19.8049
            6   C1x C    20.7278  -21.8691
            7   C1z C    23.1132  -17.8324
            8   C1x C    20.7737  -17.7865
            9   C1x C    24.3058  -18.5205
            10  C1z C    18.3883  -20.4930
            11  C1y C    19.5810  -18.4746
            12  C1x C    19.5351  -22.5571
            13  C5a C    23.1132  -16.1117
            14  C2y C    18.3883  -21.8691
            15  C2x C    17.1957  -19.8049
            16  O1a O    18.3883  -17.7865
            17  C1b C    24.2600  -15.4236
            18  O5a O    21.9205  -15.4236
            19  C2x C    17.1957  -22.5571
            20  C2x C    16.0490  -20.4930
            21  O7a O    25.4525  -16.1117
            22  C5x C    16.0490  -21.8691
            23  C7a C    26.5993  -15.4236
            24  O5x O    14.8563  -22.5571
            25  C1b C    27.7920  -16.1117
            26  O6a O    26.5993  -14.0475
            27  C1b C    28.9847  -15.4236
            28  C6a C    30.1773  -16.1117
            29  O6a O    31.3241  -15.4236 #-
            30  O6a O    30.1773  -17.4878
            31  C1a C    21.9205  -17.0965
            32  C1a C    18.3883  -19.1148
            33  O1a O    24.3066  -17.1433
            34  Z   Na   33.3900  -15.4700 #-
BOND        36
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 1
            7     7  13 1 #Up
            8    10  14 1
            9    10  15 1
            10   11  16 1 #Up
            11   13  17 1
            12   13  18 2
            13   14  19 2
            14   15  20 2
            15   17  21 1
            16   19  22 1
            17   21  23 1
            18   22  24 2
            19   23  25 1
            20   23  26 2
            21    7   9 1
            22    8  11 1
            23   12  14 1
            24   20  22 1
            25    1   2 1
            26   25  27 1
            27    1   3 1
            28   27  28 1
            29    1   4 1
            30   28  29 1
            31    2   5 1
            32   28  30 2
            33    2   6 1
            34    3  31 1 #Up
            35   10  32 1 #Up
            36    7  33 1 #Down
///
ENTRY       D01240                      Drug
NAME        Deslanoside (JP18/USP/INN);
            Cedilanid-d (TN)
FORMULA     C47H74O19
EXACT_MASS  942.4824
MOL_WEIGHT  943.0791
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
             DG01653  Antiarrhythmics
REMARK      Same as: C12669
            Therapeutic category: 2113
            ATC code: C01AA07
            Product: D01240<JP>
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 17598-65-1
            PubChem: 7848303
            ChEBI: 31468
            LigandBox: D01240
            NIKKAJI: J4.081I
ATOM        66
            1   C1y C    10.5000  -19.0400
            2   C1x C    10.5000  -17.6400
            3   C1y C     9.3100  -16.8700
            4   C1y C     8.0500  -17.5700
            5   C1y C     8.0500  -19.0400
            6   O2x O     9.3100  -19.7400
            7   O1a O     9.3100  -15.4700
            8   O2a O     6.8600  -16.8700
            9   C1a C     6.8600  -19.7400
            10  C1y C    15.4000  -17.6400
            11  O2x O    14.2100  -16.8700
            12  C1y C    12.9500  -17.6400
            13  C1y C    12.9500  -19.0400
            14  C1y C    14.1400  -19.7400
            15  C1x C    15.4000  -19.0400
            16  C1z C    28.7000  -16.9400
            17  C1y C    27.5100  -17.7100
            18  C1z C    28.7000  -15.5400
            19  C1y C    26.3200  -16.9400
            20  C1x C    27.5100  -19.0400
            21  C1y C    27.5100  -14.9100
            22  C1z C    25.1300  -17.6400
            23  C1x C    26.3200  -15.5400
            24  C1x C    26.3200  -19.7400
            25  C1y C    25.1300  -19.0400
            26  C1x C    23.8700  -16.9400
            27  C1a C    25.1300  -16.3100
            28  C1x C    23.8700  -19.7400
            29  C1x C    22.6800  -17.6400
            30  C1y C    22.6800  -19.0400
            31  O1a O    27.5100  -13.5100
            32  O2a O    21.4900  -19.7400
            33  C1y C    20.3000  -19.0400
            34  C1x C    20.3000  -17.6400
            35  C1y C    19.0400  -16.8700
            36  C1y C    17.8500  -17.6400
            37  C1y C    17.8500  -19.0400
            38  O2x O    19.0400  -19.7400
            39  O1a O    19.0400  -15.4700
            40  O2a O    16.5900  -16.8700
            41  C1a C    16.5900  -19.7400
            42  C1a C    11.6900  -16.8700
            43  O2a O    11.6900  -19.7400
            44  O1a O    14.1400  -21.1400
            45  C1y C     6.8600  -15.4700
            46  O2x O     8.0500  -14.7700
            47  C1y C     8.0500  -13.3700
            48  C1y C     6.8600  -12.6700
            49  C1y C     5.6000  -13.3700
            50  C1y C     5.6000  -14.7700
            51  O1a O     4.4100  -12.6000
            52  C1b C     9.3100  -12.6700
            53  O1a O     4.3400  -15.4700
            54  O1a O     6.8600  -11.2700
            55  O1a O    10.5000  -13.3700
            56  O1a O    28.7000  -18.4100
            57  C1x C    31.1500  -16.9400
            58  C1x C    31.1500  -15.5400
            59  C1y C    29.8900  -14.8400
            60  C1a C    28.7000  -14.1400
            61  C2y C    29.8900  -13.4400
            62  C2x C    31.3600  -13.4400
            63  C7x C    31.7800  -12.0400
            64  O7x O    30.5900  -11.2000
            65  C1x C    29.4700  -12.1100
            66  O6a O    33.1100  -11.6200
BOND        74
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Up
            8     4   8 1 #Up
            9     5   9 1 #Down
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   21  23 1
            31   24  25 1
            32   29  30 1
            33   21  31 1 #Up
            34   33  32 1 #Down
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   33  38 1
            41   30  32 1 #Up
            42   35  39 1 #Up
            43   36  40 1 #Up
            44   37  41 1 #Down
            45   10  40 1 #Up
            46   12  42 1 #Up
            47   13  43 1 #Down
            48   14  44 1 #Down
            49    1  43 1 #Down
            50   45   8 1 #Up
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   45  50 1
            57   49  51 1 #Up
            58   47  52 1 #Up
            59   50  53 1 #Down
            60   48  54 1 #Down
            61   52  55 1
            62   16  56 1 #Up
            63   16  57 1
            64   57  58 1
            65   58  59 1
            66   18  59 1
            67   18  60 1 #Up
            68   59  61 1 #Up
            69   61  62 2
            70   62  63 1
            71   63  64 1
            72   64  65 1
            73   63  66 2
            74   61  65 1
///
ENTRY       D01241                      Drug
NAME        Penflutizide (JAN/INN)
FORMULA     C13H18F3N3O4S2
EXACT_MASS  401.0691
MOL_WEIGHT  401.4249
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 1766-91-2
            PubChem: 7848304
            ChEBI: 31972
            LigandBox: D01241
            NIKKAJI: J3.679J
ATOM        25
            1   C8y C    26.3575  -18.4225
            2   C8y C    26.3647  -19.8236
            3   N1x N    25.1548  -20.5303
            4   C1y C    23.9378  -19.8358
            5   N1x N    23.9309  -18.4348
            6   S2x S    25.1406  -17.7281
            7   C8y C    28.7776  -18.4225
            8   C8y C    28.7776  -19.8236
            9   C8x C    27.5613  -20.5242
            10  C8x C    27.5613  -17.7220
            11  C1b C    22.7346  -20.5313
            12  C1b C    21.5246  -19.8377
            13  C1b C    20.3146  -20.5383
            14  C1b C    19.1045  -19.8448
            15  C1a C    17.8945  -20.5454
            16  O3c O    23.9375  -17.0143
            17  O3c O    26.3647  -17.0215
            18  C1d C    29.9947  -20.5170
            19  X   F    31.2117  -21.2106
            20  X   F    29.9317  -21.9181
            21  X   F    31.2117  -19.8165
            22  S4a S    29.9947  -17.7220
            23  N1a N    31.2117  -17.0215
            24  O3c O    30.6788  -18.9114
            25  O3c O    29.2830  -16.4846
BOND        26
            1    11  12 1
            2     6   1 1
            3    12  13 1
            4    13  14 1
            5     1   2 1
            6    14  15 1
            7     2   3 1
            8     6  16 2
            9     3   4 1
            10    6  17 2
            11    7   8 2
            12    8  18 1
            13    8   9 1
            14   18  19 1
            15    9   2 2
            16   18  20 1
            17    1  10 2
            18   18  21 1
            19   10   7 1
            20    7  22 1
            21    4   5 1
            22   22  23 1
            23    4  11 1
            24    5   6 1
            25   22  24 2
            26   22  25 2
///
ENTRY       D01242                      Drug
NAME        Promethazine teoclate (JAN/INN);
            Avomine (TN)
FORMULA     C17H20N2S. C7H7ClN4O2
EXACT_MASS  498.1605
MOL_WEIGHT  499.0282
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: D04AA10 R06AD02
            Chemical structure group: DG00385
            Product (DG00385): D00480<JP/US> D03290<JP> D08768<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 17693-51-5
            PubChem: 7848305
            ChEBI: 32059
            LigandBox: D01242
            NIKKAJI: J290.364D
ATOM        34
            1   C8y C    30.2443  -17.6964
            2   C8y C    30.2506  -19.0899
            3   N5x N    28.9273  -19.5264
            4   C8y C    28.1034  -18.4026
            5   N4x N    28.9172  -17.2718
            6   C8y C    32.6628  -19.0943
            7   N4y N    31.4535  -19.7945
            8   C8y C    31.4501  -16.9997
            9   N4y N    32.6611  -17.6969
            10  C1a C    33.8790  -16.9939
            11  O5x O    31.4605  -15.5937
            12  O5x O    33.8790  -19.7875
            13  C1a C    31.4605  -21.1947
            14  X   Cl   26.7081  -18.4013
            15  C8y C    21.7358  -19.8545
            16  C8y C    21.7987  -21.2547
            17  C8x C    22.9378  -21.9610
            18  C8x C    24.2240  -21.2670
            19  C8x C    24.2309  -19.8667
            20  C8x C    22.9520  -19.1604
            21  C8y C    19.3172  -19.8474
            22  C8y C    19.3100  -21.2476
            23  S2x S    20.5191  -21.9539
            24  N1y N    20.5334  -19.1533
            25  C8x C    16.8986  -19.8474
            26  C8x C    16.8986  -21.2476
            27  C8x C    18.1141  -21.9477
            28  C8x C    18.1141  -19.1473
            29  C1b C    20.5193  -17.7470
            30  C1c C    21.7287  -17.0398
            31  C1a C    22.9379  -17.7398
            32  N1c N    21.7217  -15.6395
            33  C1a C    22.9310  -14.9324
            34  C1a C    20.5053  -14.9394
BOND        37
            1     7   2 1
            2     1   8 1
            3     8   9 1
            4     9   6 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8     8  11 2
            9     5   1 1
            10    6  12 2
            11    7  13 1
            12    4  14 1
            13    1   2 2
            14    2   3 1
            15    6   7 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  15 1
            22   21  22 2
            23   22  23 1
            24   23  16 1
            25   15  24 1
            26   24  21 1
            27   25  26 1
            28   26  27 2
            29   27  22 1
            30   21  28 1
            31   28  25 2
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 1
            36   32  33 1
            37   32  34 1
///
ENTRY       D01243                      Drug
NAME        Prilocaine hydrochloride (USP);
            Propitocaine hydrochloride (JAN);
            Citanest (TN)
FORMULA     C13H20N2O. HCl
EXACT_MASS  256.1342
MOL_WEIGHT  256.7716
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      ATC code: N01BB04
            Chemical structure group: DG00803
            Product (DG00803): D01243<US>
            Product (mixture): D04817<JP> D04818<US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 1786-81-8
            PubChem: 7848306
            ChEBI: 32053
            LigandBox: D01243
            NIKKAJI: J352.898G
ATOM        17
            1   C8x C    16.3943  -16.8618
            2   C8x C    16.3943  -18.2644
            3   C8y C    17.6119  -18.9657
            4   C8y C    18.8224  -18.2644
            5   C8x C    18.8224  -16.8618
            6   C8x C    17.6119  -16.1605
            7   N1b N    20.0283  -18.9585
            8   C5a C    21.2396  -18.2572
            9   C1c C    22.4509  -18.9515
            10  N1b N    23.6622  -18.2503
            11  C1b C    24.8736  -18.9444
            12  C1b C    26.0849  -18.2431
            13  C1a C    27.2962  -18.9373
            14  C1a C    17.6685  -20.3682
            15  C1a C    22.4438  -20.3541
            16  O5a O    21.2325  -16.8546
            17  X   Cl   31.3854  -19.1015
BOND        16
            1     7   8 1
            2     1   2 2
            3     8   9 1
            4     2   3 1
            5     9  10 1
            6     3   4 2
            7    10  11 1
            8     4   5 1
            9    11  12 1
            10    5   6 2
            11   12  13 1
            12    6   1 1
            13    3  14 1
            14    9  15 1
            15    4   7 1
            16    8  16 2
///
ENTRY       D01244                      Drug
NAME        Tegafur (JP18/USAN/INN);
            Atillon (TN)
FORMULA     C8H9FN2O3
EXACT_MASS  200.0597
MOL_WEIGHT  200.1671
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
REMARK      Same as: C12673
            Therapeutic category: 4223
            ATC code: L01BC03
            Product: D01244<JP>
            Product (mixture): D02131<JP> D06399<JP>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Active form of prodrug: Fluorouracil [DR:D00584]
TARGET      TYMS [HSA:7298] [KO:K00560]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 17902-23-7
            PubChem: 7848307
            ChEBI: 32188
            LigandBox: D01244
            NIKKAJI: J4.543H
ATOM        14
            1   C1y C    22.3760  -18.2217
            2   O2x O    21.2472  -17.3849
            3   C1x C    21.9301  -19.5480
            4   C1x C    20.1024  -18.2004
            5   C1x C    20.5236  -19.5348
            6   N4y N    23.7960  -17.4047
            7   C8y C    24.9907  -18.1227
            8   C8x C    23.8098  -16.0038
            9   N4x N    26.2164  -17.4363
            10  O5x O    24.9714  -19.5247
            11  C8y C    25.0353  -15.3174
            12  C8y C    26.2357  -16.0341
            13  O5x O    27.4626  -15.3536
            14  X   F    25.0542  -13.9477
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   5 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 2
            11    9  12 1
            12   12  13 2
            13   11  12 1
            14   11  14 1
            15    1   6 1
///
ENTRY       D01245                      Drug
NAME        Bromazepam (JP18/USAN/INN);
            Lectopam (TN)
FORMULA     C14H10BrN3O
EXACT_MASS  315.0007
MOL_WEIGHT  316.1527
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            ATC code: N05BA08
            Product: D01245<JP>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 1812-30-2
            PubChem: 7848308
            ChEBI: 31302
            LigandBox: D01245
            NIKKAJI: J3.680C
ATOM        19
            1   C8y C    22.4658  -15.1408
            2   N1x N    23.7321  -14.5533
            3   C5x C    24.9889  -15.1713
            4   C1x C    25.2855  -16.5295
            5   C8y C    22.1408  -16.5117
            6   N2x N    24.4084  -17.6240
            7   C2y C    23.0070  -17.6120
            8   C8y C    22.3836  -18.8818
            9   N5x N    21.0001  -18.8853
            10  C8x C    20.3041  -20.1001
            11  C8x C    21.0080  -21.3102
            12  C8x C    22.3927  -21.3057
            13  C8x C    23.0887  -20.0909
            14  C8x C    21.4475  -14.1800
            15  C8x C    20.1063  -14.5815
            16  C8y C    19.7813  -15.9524
            17  C8x C    20.7996  -16.9132
            18  X   Br   18.4645  -16.3469
            19  O5x O    26.0827  -14.3148
BOND        21
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    5  17 2
            20   16  18 1
            21    3  19 2
///
ENTRY       D01246                      Drug
NAME        Benzylhydrochlorothiazide (JAN);
            Behyd (TN)
FORMULA     C14H14ClN3O4S2
EXACT_MASS  387.0114
MOL_WEIGHT  387.8617
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C12675
            Therapeutic category: 2132
            Product: D01246<JP>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 1824-50-6
            PubChem: 7848309
            ChEBI: 31269
            LigandBox: D01246
            NIKKAJI: J7.784D
ATOM        24
            1   C8y C    17.5658  -18.6523
            2   C8x C    16.3577  -19.3517
            3   C8x C    15.1480  -18.6552
            4   C8x C    15.1464  -17.2592
            5   C8x C    16.3545  -16.5598
            6   C8x C    17.5641  -17.2564
            7   C8y C    22.4196  -18.6748
            8   C8y C    22.4196  -17.2833
            9   N1x N    21.2093  -19.3705
            10  C8x C    23.6358  -19.3705
            11  C8x C    23.6358  -16.5817
            12  S2x S    21.2093  -16.5817
            13  C1y C    19.9990  -18.6748
            14  C8y C    24.8518  -18.6748
            15  C8y C    24.8518  -17.2833
            16  N1x N    19.9990  -17.2833
            17  C1b C    18.7713  -19.3705
            18  X   Cl   26.0738  -19.3705
            19  S4a S    26.0738  -16.5817
            20  N1a N    27.2898  -15.8742
            21  O3c O    26.7754  -17.7977
            22  O3c O    25.3662  -15.3597
            23  O3c O    22.4428  -15.9221
            24  O3c O    20.0112  -15.8594
BOND        26
            1     4   5 2
            2     5   6 1
            3     6   1 2
            4     1   2 1
            5     7   8 2
            6     7   9 1
            7     7  10 1
            8     8  11 1
            9     8  12 1
            10    9  13 1
            11   10  14 2
            12   11  15 2
            13   12  16 1
            14   13  17 1
            15   14  18 1
            16   15  19 1
            17   17   1 1
            18   19  20 1
            19   19  21 2
            20   19  22 2
            21   13  16 1
            22   14  15 1
            23    2   3 2
            24   12  23 2
            25    3   4 1
            26   12  24 2
///
ENTRY       D01247                      Drug
NAME        Ethiazide (JAN/INN)
FORMULA     C9H12ClN3O4S2
EXACT_MASS  324.9958
MOL_WEIGHT  325.7923
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Diuretic
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 1824-58-4
            PubChem: 7848310
            ChEBI: 31566
            LigandBox: D01247
            NIKKAJI: J3.682J
ATOM        19
            1   C1a C    16.9064  -18.2918
            2   C8y C    21.7560  -18.3144
            3   C8y C    21.7560  -16.9241
            4   N1x N    20.5468  -19.0094
            5   C8x C    22.9711  -19.0094
            6   C8x C    22.9711  -16.2231
            7   S2x S    20.5468  -16.2231
            8   C1y C    19.3375  -18.3144
            9   C8y C    24.1861  -18.3144
            10  C8y C    24.1861  -16.9241
            11  N1x N    19.3375  -16.9241
            12  C1b C    18.1109  -19.0094
            13  X   Cl   25.4070  -19.0094
            14  S4a S    25.4070  -16.2231
            15  N1a N    26.6219  -15.5161
            16  O3c O    26.1080  -17.4380
            17  O3c O    24.7000  -15.0022
            18  O3c O    21.8417  -15.6972
            19  O3c O    19.3892  -15.4397
BOND        20
            1     2   4 1
            2     2   5 1
            3     3   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 2
            7     6  10 2
            8     7  11 1
            9     8  12 1
            10    9  13 1
            11   10  14 1
            12   12   1 1
            13   14  15 1
            14   14  16 2
            15   14  17 2
            16    8  11 1
            17    9  10 1
            18    7  18 2
            19    2   3 2
            20    7  19 2
///
ENTRY       D01248                      Drug
NAME        Acrinol hydrate (JP18);
            Ethacridine lactate;
            Antidiar 200 (TN)
FORMULA     C15H15N3O. C3H6O3. H2O
EXACT_MASS  361.1638
MOL_WEIGHT  361.3923
REMARK      Therapeutic category: 2619
            ATC code: B05CA08 D08AA01
            Chemical structure group: DG00186
            Product (DG00186): D01248<JP>
EFFICACY    Antiseptic, Disinfectant
COMMENT     Acridine derivative
            Component of Acrinol and zinc oxide oil [DR:D05347]
DBLINKS     CAS: 6402-23-9
            PubChem: 7848311
            LigandBox: D01248
            NIKKAJI: J237.300I
ATOM        26
            1   C8x C    23.3990  -16.8047
            2   C1b C    25.8244  -15.4083
            3   O2a O    24.6133  -14.7072
            4   C8y C    23.4007  -15.4054
            5   C8y C    20.9769  -16.8047
            6   C8x C    22.1879  -17.5058
            7   C8x C    22.1913  -14.7072
            8   C8y C    20.9786  -15.4054
            9   C8y C    18.5547  -16.8047
            10  N5x N    19.7659  -17.5058
            11  C8y C    19.7693  -14.7072
            12  C8y C    18.5564  -15.4054
            13  C8x C    16.1326  -15.4026
            14  C8y C    16.1326  -16.8047
            15  C8x C    17.3500  -17.5058
            16  C8x C    17.3500  -14.7014
            17  C1a C    27.0395  -14.7087
            18  N1a N    19.7354  -13.2992
            19  N1a N    14.9144  -17.4987
            20  C1a C    30.6500  -15.7308
            21  C1c C    31.8611  -15.0297
            22  C6a C    33.0722  -15.7238
            23  O6a O    34.2832  -15.0227
            24  O1a O    31.8539  -13.6274
            25  O6a O    33.0651  -17.1260
            26  O0  O    27.5800  -17.6400
BOND        26
            1    11  12 2
            2    12   9 1
            3     3   4 1
            4     5   6 1
            5     6   1 2
            6     4   7 2
            7    13  14 1
            8    14  15 2
            9    15   9 1
            10   12  16 1
            11   16  13 2
            12    7   8 1
            13    2  17 1
            14    8   5 2
            15   11  18 1
            16    4   1 1
            17   14  19 1
            18    2   3 1
            19    9  10 2
            20   10   5 1
            21    8  11 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   21  24 1
            26   22  25 2
///
ENTRY       D01249                      Drug
NAME        Flucloxacillin sodium (JAN);
            Flucloxacillin sodium hydrate;
            Floxapen (TN)
FORMULA     C19H16ClFN3O5S. Na. H2O
EXACT_MASS  493.0487
MOL_WEIGHT  493.8689
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      ATC code: J01CF05
            Chemical structure group: DG00543
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 34214-51-2
            PubChem: 7848312
            LigandBox: D01249
ATOM        32
            1   C1y C    27.5483  -14.8950
            2   C5x C    27.5483  -16.2592
            3   N1y N    28.9125  -16.2592
            4   C1y C    28.9125  -14.8950
            5   C1y C    30.2085  -16.6684
            6   C1z C    31.0270  -15.5771
            7   S2x S    30.2085  -14.4858
            8   C1a C    31.9819  -16.5320
            9   C1a C    31.9819  -14.6222
            10  C6a C    30.6859  -18.0326
            11  O6a O    32.0501  -18.0326 #-
            12  O6a O    29.8674  -19.1240
            13  N1b N    26.3888  -14.2129
            14  C5a C    25.2292  -14.8950
            15  O5x O    26.3888  -16.9413
            16  O5a O    25.2292  -16.2592
            17  C8y C    24.0015  -14.2129
            18  C8y C    24.0015  -12.8488
            19  O2x O    22.7040  -12.4272
            20  N5x N    21.9022  -13.5308
            21  C8y C    22.7040  -14.6345
            22  C8y C    22.7040  -17.2264
            23  C8y C    21.5291  -17.9048
            24  C8x C    21.5290  -19.2690
            25  C8x C    22.7104  -19.9510
            26  C8x C    23.8854  -19.2728
            27  C8y C    23.8854  -17.9086
            28  C1a C    25.1051  -12.0469
            29  X   Cl   20.3568  -17.2278
            30  X   F    25.0568  -17.2321
            31  Z   Na   33.6189  -18.1008 #+
            32  O0  O    33.8917  -19.8743
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1
///
ENTRY       D01250                      Drug
NAME        Berberine chloride hydrate (JP18);
            Kyoberin (TN)
FORMULA     C20H18NO4. Cl. xH2O
REMARK      Therapeutic category: 2314
            Chemical structure group: DG01773
            Product (DG01773): D01250<JP> D03293<JP>
            Product (mixture): D04362<JP>
EFFICACY    Antidiarrheal
DBLINKS     PubChem: 7848313
            LigandBox: D01250
ATOM        27
            1   C8y C    23.5948  -15.4046
            2   C8y C    23.5948  -16.8055
            3   C8x C    24.8079  -17.5059
            4   C8y C    26.0211  -16.8055
            5   C8y C    26.0211  -15.4046
            6   C8x C    24.8079  -14.7042
            7   C8y C    27.2343  -17.5059
            8   N5y N    28.4474  -16.8055 #+
            9   C1x C    28.4474  -15.4046
            10  C1x C    27.2343  -14.7042
            11  C8x C    27.2343  -18.9068
            12  C8y C    28.4474  -19.6072
            13  C8y C    29.6607  -18.9068
            14  C8x C    29.6607  -17.5059
            15  C8x C    28.4474  -21.0081
            16  C8x C    29.6607  -21.7085
            17  C8y C    30.8738  -21.0081
            18  C8y C    30.8738  -19.6072
            19  O2x O    22.2624  -14.9718
            20  C1x C    21.4390  -16.1051
            21  O2x O    22.2624  -17.2384
            22  O2a O    32.0911  -18.9045
            23  C1a C    33.2893  -19.5964
            24  O2a O    32.0911  -21.7108
            25  C1a C    33.2893  -21.0189
            26  X   Cl   30.7393  -16.7354 #-
            27  O0  O    34.7900  -16.7300
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25    2  21 1
            26   18  22 1
            27   22  23 1
            28   17  24 1
            29   24  25 1
BRACKET     1    32.7600  -17.6400   32.7600  -15.6800
            1    35.3500  -15.6800   35.3500  -17.6400
            1  x
  ORIGINAL  1   27
  REPEAT    1 
///
ENTRY       D01251                      Drug
NAME        Ampicillin hydrate (JP18);
            Ampicillin trihydrate;
            Amcill (TN)
FORMULA     C16H19N3O4S. 3H2O
EXACT_MASS  403.1413
MOL_WEIGHT  403.4506
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Therapeutic category: 6131
            ATC code: J01CA01 S01AA19
            Chemical structure group: DG00517
            Product (DG00517): D01251<JP/US> D02119<JP/US>
            Product (mixture): D02502<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Gonorrhea [DS:H00315]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 7177-48-2
            PubChem: 7848314
            ChEBI: 31209
            LigandBox: D01251
            NIKKAJI: J1.587.797I
ATOM        27
            1   C1y C    25.9451  -14.8660
            2   C5x C    25.9451  -16.2704
            3   N1y N    27.3495  -16.2704
            4   C1y C    27.3495  -14.8660
            5   C1y C    28.6836  -16.6916
            6   C1z C    29.5261  -15.5681
            7   S2x S    28.6836  -14.4446
            8   C1a C    30.5093  -16.5512
            9   C1a C    30.5093  -14.5850
            10  C6a C    29.1751  -18.0257
            11  O6a O    30.5794  -18.0257
            12  O6a O    28.3324  -19.1492
            13  N1b N    24.7514  -14.1638
            14  C5a C    23.5577  -14.8660
            15  O5x O    24.7514  -16.9725
            16  O5a O    23.5577  -16.2704
            17  C1c C    22.3386  -14.1687
            18  C8y C    21.1466  -14.8637
            19  N1a N    22.3386  -12.7679
            20  C8x C    19.9334  -14.1633
            21  C8x C    18.7203  -14.8637
            22  C8x C    18.7203  -16.2645
            23  C8x C    19.9334  -16.9649
            24  C8x C    21.1466  -16.2645
            25  O0  O    35.5115  -16.1114
            26  O0  O    35.5115  -16.1114
            27  O0  O    35.5115  -16.1114
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
BRACKET     1    33.5300  -17.0100   33.5300  -15.1900
            1    35.9800  -15.1900   35.9800  -17.0100
            1  3
  ORIGINAL  1   26
  REPEAT    1   27  28
///
ENTRY       D01252                      Drug
NAME        Alclofenac (JAN/USP/INN);
            Mervan (TN)
FORMULA     C11H11ClO3
EXACT_MASS  226.0397
MOL_WEIGHT  226.6562
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      ATC code: M01AB06
EFFICACY    Anti-inflammatory
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 22131-79-9
            PubChem: 7848315
            ChEBI: 31183
            LigandBox: D01252
            NIKKAJI: J3.154B
ATOM        15
            1   C8y C    28.3500  -25.4800
            2   C8y C    28.3500  -24.0800
            3   C8x C    29.5400  -23.3800
            4   C8y C    30.8000  -24.0800
            5   C8x C    30.8000  -25.4800
            6   C8x C    29.5400  -26.1800
            7   C1b C    31.9900  -23.3800
            8   O2a O    27.1600  -26.1800
            9   X   Cl   27.1600  -23.3800
            10  C1b C    25.9000  -25.4800
            11  C2b C    24.7100  -26.1800
            12  C2a C    23.5200  -25.4800
            13  C6a C    33.1800  -24.0800
            14  O6a O    34.4400  -23.3800
            15  O6a O    33.1800  -25.4800
BOND        15
            1     1   2 2
            2     1   8 1
            3     2   3 1
            4     2   9 1
            5     3   4 2
            6     8  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 2
            11    6   1 1
            12    7  13 1
            13   13  14 1
            14    4   7 1
            15   13  15 2
///
ENTRY       D01253                      Drug
NAME        Clobazam (JAN/USAN/INN);
            Mystan (TN);
            Onfi (TN)
FORMULA     C16H13ClN2O2
EXACT_MASS  300.0666
MOL_WEIGHT  300.7396
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
             DG03199  Antiepileptic agent
              DG02036  Benzodiazepine derivative, antiepileptic
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1139
            ATC code: N05BA09
            Product: D01253<JP/US>
EFFICACY    Anticonvulsant, Minor tranquilizer
  DISEASE   Lennox-Gastaut syndrome [DS:H01813]
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 22316-47-8
            PubChem: 7848316
            ChEBI: 31413
            LigandBox: D01253
            NIKKAJI: J11.411A
ATOM        21
            1   C5x C    20.8440  -16.6025
            2   C1x C    21.7290  -15.5177
            3   C5x C    21.4335  -14.1745
            4   N1y N    20.1974  -13.5636
            5   N1y N    19.4423  -16.6153
            6   C8y C    18.9128  -14.1417
            7   C8y C    18.5788  -15.4592
            8   C8x C    17.2356  -15.7546
            9   C8y C    16.2236  -14.8026
            10  C8x C    16.5605  -13.4152
            11  C8x C    17.9036  -13.1197
            12  X   Cl   14.8804  -15.0980
            13  O5x O    21.3522  -17.8843
            14  C8y C    18.7672  -17.7087
            15  C1a C    20.3245  -12.1676
            16  O5x O    22.5198  -13.3081
            17  C8x C    17.3603  -17.7403
            18  C8x C    16.6880  -18.9683
            19  C8x C    17.4154  -20.1645
            20  C8x C    18.8222  -20.1326
            21  C8x C    19.4945  -18.9046
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    9  12 1
            14    1  13 2
            15    5  14 1
            16    4  15 1
            17    3  16 2
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   14  21 1
///
ENTRY       D01254                      Drug
NAME        Tofisopam (JP18/INN);
            Emandaxin (TN)
FORMULA     C22H26N2O4
EXACT_MASS  382.1893
MOL_WEIGHT  382.4528
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124 1239
            ATC code: N05BA23
            Product: D01254<JP>
EFFICACY    Antianxiety, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 22345-47-7
            PubChem: 7848317
            ChEBI: 32241
            LigandBox: D01254
            NIKKAJI: J11.504E
ATOM        28
            1   C2y C    29.4618  -15.1158
            2   C8y C    28.6220  -14.0661
            3   C8y C    28.9719  -12.6665
            4   C1y C    30.2316  -12.1066
            5   N2x N    30.8614  -15.1158
            6   C2y C    31.4912  -12.7364
            7   N2x N    31.7711  -14.0661
            8   C8x C    27.9922  -11.6867
            9   C8y C    26.5926  -12.1066
            10  C8y C    26.3127  -13.4362
            11  C8x C    27.2924  -14.4160
            12  C1a C    32.5409  -11.7567
            13  C8y C    28.8319  -16.3754
            14  C8x C    27.4323  -16.3754
            15  C1b C    30.2316  -10.7070
            16  C1a C    31.4912  -10.0072
            17  O2a O    25.6128  -11.1269
            18  C1a C    24.2832  -11.5468
            19  C1a C    23.9333  -12.8764
            20  O2a O    24.9130  -13.8561
            21  C8y C    26.7325  -17.6351
            22  C8y C    27.4323  -18.8247
            23  C8x C    28.8319  -18.8247
            24  C8x C    29.5318  -17.6351
            25  O2a O    25.3329  -17.6351
            26  C1a C    24.6331  -18.8247
            27  C1a C    25.3329  -20.0144
            28  O2a O    26.7325  -20.0144
BOND        30
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 1
            14    1  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 1
            18    9  17 1
            19   17  18 1
            20   19  20 1
            21   10  20 1
            22   14  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   13  24 2
            27   21  25 1
            28   25  26 1
            29   27  28 1
            30   22  28 1
///
ENTRY       D01255                      Drug
NAME        Benfotiamine (JAN/INN);
            Biotamin (TN)
FORMULA     C19H23N4O6PS
EXACT_MASS  466.1076
MOL_WEIGHT  466.4479
REMARK      Therapeutic category: 3122
            ATC code: A11DA03
            Product: D01255<JP>
            Product (mixture): D04911<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 22457-89-2
            PubChem: 7848318
            ChEBI: 41039
            LigandBox: D01255
            NIKKAJI: J3.153D
ATOM        31
            1   C1b C    15.5400  -20.3000
            2   N1c N    16.7524  -21.0000
            3   C8y C    14.3276  -21.0000
            4   C4a C    17.9479  -20.3096
            5   C2c C    16.7525  -22.3998
            6   C2c C    17.9481  -23.0902
            7   S2a S    19.1352  -22.4048
            8   O4a O    19.1353  -20.9951
            9   C8y C    13.1321  -20.3096
            10  N5x N    11.9196  -21.0095
            11  C8y C    11.9194  -22.4095
            12  N5x N    13.1149  -23.0999
            13  C8x C    14.3274  -22.4000
            14  N1a N    13.1320  -18.9003
            15  C1a C    10.6966  -23.1154
            16  C1a C    15.5232  -23.1097
            17  C1b C    17.9482  -24.4997
            18  C1b C    19.1395  -25.1876
            19  C5a C    20.3266  -23.0928
            20  C8y C    21.5159  -22.4061
            21  O5a O    20.3267  -24.4997
            22  C8x C    22.7062  -23.0934
            23  C8x C    23.9187  -22.3935
            24  C8x C    23.9188  -20.9935
            25  C8x C    22.7285  -20.3062
            26  C8x C    21.5160  -21.0061
            27  O2b O    19.1395  -26.5876
            28  P1b P    19.1395  -27.9876
            29  O1c O    17.7395  -27.9876
            30  O1c O    20.5395  -27.9876
            31  O1c O    19.1395  -29.3876
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 2
            6     6   7 1
            7     4   8 2
            8     3   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    3  13 1
            14    9  14 1
            15   11  15 1
            16    5  16 1
            17    6  17 1
            18   17  18 1
            19    7  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   20  26 1
            28   18  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   28  31 1
///
ENTRY       D01256                      Drug
NAME        Cyclothiazide (JAN/USAN/INN);
            Anhydron (TN)
FORMULA     C14H16ClN3O4S2
EXACT_MASS  389.0271
MOL_WEIGHT  389.8775
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      Same as: C12685
            ATC code: C03AA09
EFFICACY    Antihypertensive, Diuretic
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 2259-96-3
            PubChem: 7848319
            ChEBI: 31448
            LigandBox: D01256
            NIKKAJI: J3.702H
ATOM        24
            1   C1y C    20.9453  -15.6234
            2   C1x C    20.2937  -14.6499
            3   C1y C    22.1591  -16.2682
            4   C2x C    19.5218  -15.8637
            5   C1y C    20.2937  -16.7115
            6   C1x C    21.5143  -17.6033
            7   C2x C    18.8326  -17.1160
            8   C8y C    25.6166  -14.2725
            9   C8y C    25.6108  -15.5892
            10  C8x C    26.7629  -13.6200
            11  S2x S    24.4758  -13.6142
            12  C8x C    26.7459  -16.2533
            13  N1x N    24.4758  -16.2475
            14  C8y C    27.8980  -14.2839
            15  N1x N    23.3350  -14.2725
            16  O3c O    23.2045  -12.8140
            17  O3c O    25.6733  -12.8140
            18  C8y C    27.9622  -15.6005
            19  C1y C    23.3350  -15.5892
            20  S4a S    29.0443  -13.6313
            21  X   Cl   29.1031  -16.2646
            22  N1a N    30.2589  -12.8198
            23  O3c O    30.1340  -14.6188
            24  O3c O    28.0002  -12.6154
BOND        27
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 2
            6     5   6 1
            7     5   7 1
            8     1   2 1
            9     8   9 2
            10    8  10 1
            11    8  11 1
            12    9  12 1
            13    9  13 1
            14   10  14 2
            15   11  15 1
            16   11  16 2
            17   11  17 2
            18   12  18 2
            19   13  19 1
            20   14  20 1
            21   18  21 1
            22   20  22 1
            23   20  23 2
            24   20  24 2
            25   14  18 1
            26   15  19 1
            27   19   3 1
///
ENTRY       D01257                      Drug
NAME        Siccanin (JAN/INN);
            Siccanin (TN)
FORMULA     C22H30O3
EXACT_MASS  342.2195
MOL_WEIGHT  342.4718
SOURCE      Helminthosporium siccans
EFFICACY    Antifungal
COMMENT     natural product
DBLINKS     CAS: 22733-60-4
            PubChem: 7848320
            ChEBI: 32128
            LigandBox: D01257
            NIKKAJI: J11.482K
ATOM        25
            1   C8x C    27.8848  -17.2542
            2   C8y C    27.8909  -15.8630
            3   C8x C    26.6864  -15.1619
            4   C8y C    26.6739  -17.9444
            5   C8y C    25.4764  -17.2434
            6   C8y C    25.4886  -15.8523
            7   O2x O    24.2898  -15.1461
            8   C1y C    24.2655  -17.9285
            9   C1y C    23.0668  -17.2223
            10  C1z C    23.0855  -15.8348
            11  C1x C    21.8933  -15.1248
            12  C1x C    20.6824  -15.8024
            13  C1z C    21.8559  -17.8999
            14  C1y C    20.6702  -17.1871
            15  C1z C    19.4603  -17.8575
            16  C1x C    19.4358  -19.2405
            17  C1x C    21.8313  -19.2830
            18  C1x C    22.2196  -19.2525
            19  O2x O    23.9058  -19.2811
            20  C1a C    23.1053  -14.4503
            21  O1a O    26.6660  -19.3356
            22  C1a C    29.0985  -15.1721
            23  C1x C    20.6281  -19.9574
            24  C1a C    19.0879  -16.5043
            25  C1a C    18.1041  -18.2117
BOND        29
            1    12  14 1
            2    13   9 1
            3     2   3 1
            4     3   6 2
            5     5   6 1
            6     6   7 1
            7     7  10 1
            8    13  14 1
            9    14  15 1
            10   15  16 1
            11   17  13 1
            12    9   8 1
            13   13  18 1
            14    8   5 1
            15    8  19 1
            16   19  18 1
            17    5   4 2
            18   10  20 1
            19    4   1 1
            20    4  21 1
            21    2  22 1
            22    1   2 2
            23   17  23 1
            24    9  10 1
            25   16  23 1
            26   10  11 1
            27   15  24 1
            28   11  12 1
            29   15  25 1
///
ENTRY       D01258                      Drug
NAME        Iothalamic acid (USP);
            Iotalamic acid (JP18/INN)
FORMULA     C11H9I3N2O4
EXACT_MASS  613.7696
MOL_WEIGHT  613.9136
REMARK      ATC code: V08AA04
            Chemical structure group: DG01175
            Product (DG01175): D01999<US> D04595<US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 2276-90-6
            PubChem: 7848321
            ChEBI: 31713
            LigandBox: D01258
            NIKKAJI: J7.384I
ATOM        20
            1   C8y C    24.3139  -16.3663
            2   C8y C    24.3211  -17.7663
            3   C8y C    23.1122  -18.4724
            4   C8y C    21.8961  -17.7785
            5   C8y C    21.8892  -16.3785
            6   C8y C    23.0979  -15.6724
            7   X   I    20.6731  -15.6846
            8   X   I    23.1191  -19.8724
            9   X   I    25.5229  -15.6602
            10  C6a C    23.0910  -14.2724
            11  O6a O    21.8749  -13.5786
            12  O6a O    24.2999  -13.5663
            13  C5a C    20.6872  -18.4846
            14  O5a O    20.6943  -19.8846
            15  N1b N    19.4714  -17.7907
            16  C1a C    18.2624  -18.4968
            17  N1b N    25.5369  -18.4602
            18  C5a C    26.7458  -17.7539
            19  C1a C    27.9617  -18.4478
            20  O5a O    26.7387  -16.3541
BOND        20
            1     6  10 1
            2     4   5 1
            3    10  11 2
            4     5   6 2
            5    10  12 1
            6     6   1 1
            7     4  13 1
            8    13  14 2
            9     5   7 1
            10   13  15 1
            11    1   2 2
            12   15  16 1
            13    3   8 1
            14    2  17 1
            15    2   3 1
            16   17  18 1
            17    1   9 1
            18   18  19 1
            19    3   4 2
            20   18  20 2
///
ENTRY       D01259                      Drug
NAME        Flopropione (JP18/INN);
            Ephtanon (TN)
FORMULA     C9H10O4
EXACT_MASS  182.0579
MOL_WEIGHT  182.1733
CLASS       Neuropsychiatric agent
             DG01497  Catechol O-methyltransferase inhibitor
REMARK      Therapeutic category: 1249
            Product: D01259<JP>
EFFICACY    Antispasmodic, Cathechol-O-methyltransferase (COMT) inhibitor
TARGET      COMT [HSA:1312] [KO:K00545]
DBLINKS     CAS: 2295-58-1
            PubChem: 7848322
            ChEBI: 31614
            LigandBox: D01259
            NIKKAJI: J3.704D
ATOM        13
            1   C8y C    21.6504  -17.4084
            2   C8x C    21.6504  -18.8086
            3   C8y C    22.8659  -19.5087
            4   C8x C    24.0743  -18.8086
            5   C8y C    24.0743  -17.4084
            6   C8y C    22.8659  -16.7083
            7   O1a O    20.4382  -16.7077
            8   O1a O    25.2874  -16.7092
            9   O1a O    22.8676  -20.9088
            10  C5a C    22.8676  -15.3082
            11  C1b C    24.0811  -14.6096
            12  O5a O    21.6560  -14.6066
            13  C1a C    25.2929  -15.3112
BOND        13
            1     1   7 1
            2     1   2 2
            3     5   8 1
            4     2   3 1
            5     3   9 1
            6     3   4 2
            7     6  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11   10  12 2
            12    6   1 1
            13   11  13 1
///
ENTRY       D01260                      Drug
NAME        Pentoxyverine citrate (JP18);
            Carbetapentane citrate;
            Astomatop (TN)
FORMULA     C20H31NO3. C6H8O7
EXACT_MASS  525.2574
MOL_WEIGHT  525.5886
REMARK      Therapeutic category: 2224
            ATC code: R05DB05
            Chemical structure group: DG01084
            Product (DG01084): D01260<JP>
EFFICACY    Antitussive
DBLINKS     CAS: 23142-01-0
            PubChem: 7848323
            ChEBI: 31352
            LigandBox: D01260
            NIKKAJI: J244.534D
ATOM        37
            1   C8x C    13.0250  -10.6390
            2   C8y C    13.7188  -11.8495
            3   C8x C    15.1139  -11.8539
            4   C8x C    15.8154  -10.6480
            5   C8x C    15.1216   -9.4376
            6   C8x C    13.7265   -9.4330
            7   C1z C    13.0141  -13.0611
            8   C7a C    14.2246  -13.7619
            9   O7a O    15.4350  -13.0611
            10  C1b C    16.6455  -13.7619
            11  C1b C    17.8559  -13.0611
            12  O2a O    19.0663  -13.7619
            13  C1b C    20.2768  -13.0611
            14  C1b C    21.4872  -13.7619
            15  N1c N    22.6977  -13.0611
            16  C1b C    23.9081  -13.7619
            17  C1a C    25.1186  -13.0611
            18  C1x C    12.5778  -14.3932
            19  C1x C    11.8771  -12.2341
            20  C1x C    10.7402  -13.0611
            21  C1x C    11.1763  -14.3932
            22  O6a O    14.2246  -15.1635
            23  C1b C    22.6977  -11.6596
            24  C1a C    23.9115  -10.9588
            25  C1d C    33.0050  -12.4974
            26  C1b C    31.7923  -13.1945
            27  C1b C    34.2176  -13.1885
            28  C6a C    33.6962  -11.2788
            29  O1a O    32.2960  -11.2788
            30  C6a C    30.5854  -12.5032
            31  C6a C    34.2059  -14.5887
            32  O6a O    32.9873  -10.0604
            33  O6a O    35.1022  -11.2788
            34  O6a O    29.3729  -13.2062
            35  O6a O    30.5737  -11.1032
            36  O6a O    35.4185  -15.2917
            37  O6a O    32.9873  -15.2858
BOND        37
            1     1   2 2
            2     8   9 1
            3     2   3 1
            4    18   7 1
            5     7  19 1
            6    19  20 1
            7    20  21 1
            8    21  18 1
            9     9  10 1
            10    8  22 2
            11    3   4 2
            12   15  23 1
            13   10  11 1
            14   23  24 1
            15    4   5 1
            16   11  12 1
            17    5   6 2
            18   12  13 1
            19    6   1 1
            20   13  14 1
            21   14  15 1
            22    2   7 1
            23   15  16 1
            24   16  17 1
            25    7   8 1
            26   25  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 1
            30   26  30 1
            31   27  31 1
            32   28  32 1
            33   28  33 2
            34   30  34 1
            35   30  35 2
            36   31  36 1
            37   31  37 2
///
ENTRY       D01261                      Drug
NAME        Fluorescein (JAN/USP);
            Fluorescite (TN)
FORMULA     C20H12O5
EXACT_MASS  332.0685
MOL_WEIGHT  332.3063
REMARK      Therapeutic category: 7290
            ATC code: S01JA01
            Chemical structure group: DG01146
            Product (DG01146): D01261<JP> D02024<JP/US>
EFFICACY    Diagnostic aid (corneal trauma indicator)
DBLINKS     CAS: 2321-07-5
            PubChem: 7848324
            ChEBI: 31624
            LigandBox: D01261
            NIKKAJI: J7.875A
ATOM        25
            1   C1z C    31.3198  -15.2917
            2   C7x C    32.4993  -17.2255
            3   O7x O    32.6105  -15.8327
            4   C8y C    30.1042  -14.5953
            5   C8y C    32.5388  -14.6012
            6   C8y C    30.1099  -13.1861
            7   C8x C    28.8985  -15.2878
            8   C8y C    32.5505  -13.1977
            9   C8x C    33.7619  -15.2878
            10  C8x C    28.8985  -12.4750
            11  O2x O    31.3331  -12.4807
            12  C8x C    27.6752  -14.5953
            13  C8x C    33.7735  -12.4983
            14  C8x C    34.9735  -14.6186
            15  C8y C    27.6752  -13.1861
            16  C8y C    34.9851  -13.2210
            17  C8y C    31.1401  -17.5482
            18  C8y C    30.4172  -16.3573
            19  C8x C    29.0269  -16.3853
            20  C8x C    28.3595  -17.6042
            21  C8x C    29.0755  -18.7952
            22  C8x C    30.4656  -18.8372
            23  O6a O    33.5636  -18.1310
            24  O1a O    26.4692  -12.4836
            25  O1a O    36.2050  -12.5305
BOND        29
            1    13  16 2
            2     8  11 1
            3    12  15 1
            4    14  16 1
            5     2   3 1
            6     3   1 1
            7     1  18 1
            8    17   2 1
            9     1   4 1
            10   17  18 2
            11   18  19 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  17 1
            16    1   5 1
            17    2  23 2
            18    4   6 2
            19   15  24 1
            20    4   7 1
            21   16  25 1
            22    5   8 2
            23    5   9 1
            24    6  10 1
            25    6  11 1
            26    7  12 2
            27    8  13 1
            28    9  14 2
            29   10  15 2
///
ENTRY       D01262                      Drug
NAME        Cephacetrile sodium (USAN);
            Cefacetrile sodium (JAN);
            Celtol (TN)
FORMULA     C13H12N3O6S. Na
EXACT_MASS  361.0345
MOL_WEIGHT  361.3056
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C12691
            ATC code: J01DB10
            Chemical structure group: DG00554
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 23239-41-0
            PubChem: 7848325
            ChEBI: 31364
            LigandBox: D01262
            NIKKAJI: J15.821F
ATOM        24
            1   C1y C    27.1957  -14.2175
            2   N1y N    27.1957  -15.6192
            3   C2y C    28.4096  -16.3200
            4   C2y C    29.6236  -15.6192
            5   C1x C    29.6236  -14.2175
            6   S2x S    28.4096  -13.5166
            7   C1y C    25.7940  -14.2175
            8   C5x C    25.7940  -15.6192
            9   N1b N    24.5801  -13.5166
            10  C5a C    23.3661  -14.2175
            11  O5a O    23.3661  -15.6192
            12  O5x O    24.5801  -16.3200
            13  C1b C    22.1523  -13.5166
            14  C3b C    20.9384  -14.2175
            15  C1b C    30.8562  -16.3311
            16  O7a O    32.0628  -15.6345
            17  C7a C    33.2466  -16.3181
            18  C1a C    34.4421  -15.6280
            19  O6a O    33.2466  -17.7216
            20  C6a C    28.4096  -17.7216
            21  O6a O    27.1789  -18.4323
            22  O6a O    29.6066  -18.4128 #-
            23  N3a N    19.7244  -14.9183
            24  Z   Na   31.0100  -18.4100 #+
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21    3  20 1
            22   20  21 2
            23   20  22 1
            24   14  23 3
///
ENTRY       D01263                      Drug
NAME        Ritodrine hydrochloride (JP18/USP);
            Yutopar (TN)
FORMULA     C17H21NO3. HCl
EXACT_MASS  323.1288
MOL_WEIGHT  323.8145
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2590
            ATC code: G02CA01
            Chemical structure group: DG00450
            Product (DG00450): D01263<JP>
EFFICACY    Tocolytic, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 23239-51-2
            PubChem: 7848326
            ChEBI: 32102
            LigandBox: D01263
            NIKKAJI: J364.816H
ATOM        22
            1   C8y C    20.4874  -19.0182
            2   C1c C    21.6758  -19.7172
            3   C8x C    20.4874  -17.5501
            4   C8x C    19.2990  -19.7172
            5   C1c C    22.9341  -19.0182
            6   O1a O    21.6758  -21.1153
            7   C8x C    19.2990  -16.8511
            8   C8x C    18.0406  -18.9483
            9   N1b N    24.1225  -19.7172
            10  C1a C    22.9341  -17.6200
            11  C8y C    18.0407  -17.5501
            12  C1b C    25.3109  -19.0182
            13  O1a O    16.8523  -16.8511
            14  C1b C    26.5692  -19.7172
            15  C8y C    27.7576  -19.0182
            16  C8x C    27.7576  -17.6200
            17  C8x C    28.9460  -19.7172
            18  C8x C    28.9460  -16.9210
            19  C8x C    30.1344  -19.0182
            20  C8y C    30.1344  -17.6200
            21  O1a O    31.3927  -16.9210
            22  X   Cl   34.7482  -19.6473
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8  11 2
            22   19  20 1
///
ENTRY       D01264                      Drug
NAME        Daunorubicin hydrochloride (JP18/USP);
            Cerubidine (TN)
FORMULA     C27H29NO10. HCl
EXACT_MASS  563.1558
MOL_WEIGHT  563.9808
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB02
            Chemical structure group: DG00697
            Product (DG00697): D01264<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Acute nonlymphocytic leukemia, myelogenous [DS:H00003]
            Acute lymphocytic leukemia [DS:H00001 H00002]
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 23541-50-6
            PubChem: 7848327
            ChEBI: 31456
            LigandBox: D01264
            NIKKAJI: J231.607B
ATOM        39
            1   C8x C     2.1027   -6.0215
            2   C8x C     2.1027   -7.4219
            3   C8y C     3.2931   -8.1221
            4   C8y C     4.5535   -7.4219
            5   C8y C     4.5535   -6.0215
            6   C8x C     3.2931   -5.3213
            7   C5x C     5.7438   -8.1221
            8   C8y C     6.9342   -7.4219
            9   C8y C     6.9342   -6.0215
            10  C5x C     5.7438   -5.3213
            11  C8y C     8.1945   -8.1221
            12  C8y C     9.3850   -7.4219
            13  C8y C     9.3850   -6.0215
            14  C8y C     8.1945   -5.3213
            15  C1y C    10.5753   -8.1221
            16  C1x C    11.8357   -7.4219
            17  C1z C    11.8357   -6.0215
            18  C1x C    10.5753   -5.3213
            19  O2a O     3.2931   -9.5225
            20  C1a C     2.1027  -10.2227
            21  O5x O     5.7438   -9.5225
            22  O5x O     5.7438   -3.9209
            23  O1a O     8.1945   -3.9209
            24  O1a O     8.1945   -9.5225
            25  O2a O    10.5753   -9.5225
            26  C1y C    11.7657  -10.2227
            27  C5a C    13.0261   -5.3213
            28  C1a C    14.2164   -6.0215
            29  O5a O    13.0261   -3.9209
            30  O1a O    13.0261   -6.9317
            31  C1x C    11.7657  -11.6232
            32  C1y C    13.0261  -12.3234
            33  C1y C    14.2164  -11.6232
            34  C1y C    14.2164  -10.2227
            35  O2x O    13.0261   -9.5225
            36  N1a N    13.0433  -13.7237
            37  C1a C    15.4321   -9.5274
            38  O1a O    15.4255  -12.3147
            39  X   Cl    6.4402  -11.8302
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   27  29 2
            33   17  30 1 #Down
            34   26  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   26  35 1
            40   32  36 1 #Up
            41   34  37 1 #Up
            42   33  38 1 #Up
///
ENTRY       D01265                      Drug
NAME        Epitiostanol (JAN/INN)
FORMULA     C19H30OS
EXACT_MASS  306.2017
MOL_WEIGHT  306.5059
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
REMARK      Same as: C12694
EFFICACY    Antineoplastic, Estrogen receptor antagonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 2363-58-8
            PubChem: 7848328
            ChEBI: 31546
            LigandBox: D01265
            NIKKAJI: J3.708G
ATOM        21
            1   C1z C    24.1749  -15.6995
            2   C1y C    24.1749  -17.0654
            3   C1x C    26.5395  -17.0654
            4   C1x C    26.5395  -15.6995
            5   C1y C    25.3607  -15.0165
            6   O1a O    25.3625  -13.6506
            7   C1x C    19.4348  -19.7695
            8   C1x C    19.4348  -17.0377
            9   C1z C    20.6136  -17.7207
            10  C1y C    20.6078  -19.0866
            11  C1x C    21.7878  -19.7745
            12  C1x C    22.9736  -19.0967
            13  C1y C    21.7996  -17.0429
            14  C1y C    22.9738  -17.7336
            15  C1x C    22.9961  -15.0091
            16  C1x C    21.8107  -15.6804
            17  C1y C    18.2490  -19.0866
            18  C1y C    18.2490  -17.7207
            19  S2x S    17.0653  -18.4112
            20  C1a C    20.6016  -16.3548
            21  C1a C    24.1612  -14.3335
BOND        25
            1     1   2 1
            2    14   2 1
            3     1  15 1
            4    15  16 1
            5    16  13 1
            6     9   8 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  14 1
            11   13   9 1
            12    8  18 1
            13   17   7 1
            14    7  10 1
            15   13  14 1
            16   17  18 1
            17   17  19 1 #Down
            18   18  19 1 #Down
            19    3   4 1
            20    4   5 1
            21    5   1 1
            22    2   3 1
            23    9  20 1 #Up
            24    5   6 1 #Up
            25    1  21 1 #Up
///
ENTRY       D01266                      Drug
NAME        Difluprednate (JAN/USAN/INN);
            Durezol (TN)
FORMULA     C27H34F2O7
EXACT_MASS  508.2273
MOL_WEIGHT  508.5515
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C12695
            Therapeutic category: 2646
            ATC code: D07AC19
            Product: D01266<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 23674-86-4
            PubChem: 7848329
            ChEBI: 31485
            LigandBox: D01266
            NIKKAJI: J15.820H
ATOM        36
            1   C1z C    23.2566  -15.7189
            2   C1z C    22.0669  -16.3838
            3   C1x C    24.4349  -16.4188
            4   C5a C    23.2800  -14.0508
            5   O7a O    24.4523  -15.0131
            6   C1y C    22.0435  -17.7543
            7   C1x C    20.8770  -15.6956
            8   C1a C    22.0552  -14.9899
            9   C1x C    24.4173  -17.7894
            10  C1b C    22.0900  -13.3392
            11  O5a O    24.4930  -13.3742
            12  C7a C    25.8345  -15.0131
            13  C1y C    20.8536  -18.4252
            14  C1y C    19.6930  -16.3605
            15  O7a O    20.8829  -14.0274
            16  C1b C    26.5170  -13.8174
            17  O6a O    26.5286  -16.2147
            18  C1z C    19.6813  -17.7369
            19  C1x C    20.8536  -19.7900
            20  O1a O    18.5032  -15.6839
            21  C7a C    19.6813  -13.3334
            22  C1b C    27.8992  -13.8174
            23  C1z C    18.4916  -18.4135
            24  X   F    19.6696  -19.0958
            25  C1y C    19.6696  -20.4723
            26  C1a C    18.4857  -14.0274
            27  O6a O    19.6756  -11.9453
            28  C2y C    18.4857  -19.7840
            29  C2x C    17.3076  -17.7310
            30  C2x C    17.3076  -20.4665
            31  C2x C    16.1293  -18.4135
            32  C5x C    16.1293  -19.7840
            33  O5x O    14.9396  -20.4606
            34  X   F    19.6669  -21.8677
            35  C1a C    18.4784  -17.0159
            36  C1a C    28.5969  -12.6089
BOND        39
            1     1   4 1 #Up
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 1
            5     2   8 1 #Up
            6     3   9 1
            7     4  10 1
            8     4  11 2
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   10  15 1
            13   12  16 1
            14   12  17 2
            15   13  18 1
            16   13  19 1
            17   14  20 1 #Up
            18   15  21 1
            19   16  22 1
            20   18  23 1
            21   18  24 1 #Down
            22   19  25 1
            23   21  26 1
            24   21  27 2
            25   23  28 1
            26   23  29 1
            27   28  30 2
            28   29  31 2
            29   30  32 1
            30   32  33 2
            31    6   9 1
            32   14  18 1
            33   25  28 1
            34   31  32 1
            35   25  34 1 #Down
            36    1   2 1
            37   23  35 1 #Up
            38    1   3 1
            39   22  36 1
///
ENTRY       D01267                      Drug
NAME        Floctafenine (JAN/USAN/INN);
            Idarac (TN)
FORMULA     C20H17F3N2O4
EXACT_MASS  406.114
MOL_WEIGHT  406.3552
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      ATC code: N02BG04
EFFICACY    Analgesic
COMMENT     Fenamic acid derivative
INTERACTION  
DBLINKS     CAS: 23779-99-9
            PubChem: 7848330
            ChEBI: 31612
            LigandBox: D01267
            NIKKAJI: J20.331I
ATOM        29
            1   C8y C    32.0600  -25.1300
            2   C8y C    30.8000  -25.8300
            3   C8y C    33.2500  -25.8300
            4   C8x C    32.0600  -23.7300
            5   N1b N    29.6100  -25.1300
            6   C8x C    30.8000  -27.2300
            7   C8y C    34.4400  -25.1300
            8   N5x N    33.2500  -27.2300
            9   C8x C    33.2500  -23.0300
            10  C8y C    28.4200  -25.8300
            11  C8x C    31.9900  -27.9300
            12  C8x C    34.4400  -23.7300
            13  C8y C    27.1600  -25.1300
            14  C8x C    28.4200  -27.2300
            15  C8x C    25.9700  -25.8300
            16  C8x C    27.2300  -27.9300
            17  C8x C    25.9700  -27.2300
            18  C1d C    35.7000  -25.8300
            19  X   F    35.7000  -27.2300
            20  X   F    36.8900  -25.1300
            21  X   F    36.8900  -26.5300
            22  C7a C    27.1600  -23.7300
            23  O6a O    28.3500  -23.0300
            24  O7a O    25.9700  -23.0300
            25  C1b C    24.7800  -23.7300
            26  C1c C    23.5200  -23.0300
            27  C1b C    22.3300  -23.7300
            28  O1a O    21.1400  -23.0300
            29  O1a O    23.5200  -21.6300
BOND        31
            1    10  13 1
            2    10  14 2
            3    13  15 2
            4    14  16 1
            5    15  17 1
            6     8  11 2
            7     9  12 1
            8    16  17 2
            9     7  18 1
            10    1   2 1
            11   18  19 1
            12    1   3 2
            13   18  20 1
            14    1   4 1
            15   18  21 1
            16    2   5 1
            17   13  22 1
            18    2   6 2
            19   22  23 2
            20    3   7 1
            21   22  24 1
            22    3   8 1
            23   24  25 1
            24    4   9 2
            25   25  26 1
            26    5  10 1
            27   26  27 1
            28    6  11 1
            29   27  28 1
            30    7  12 2
            31   26  29 1
///
ENTRY       D01268                      Drug
NAME        Cloxazolam (JP18/INN);
            Sepazon (TN)
FORMULA     C17H14Cl2N2O2
EXACT_MASS  348.0432
MOL_WEIGHT  349.2113
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            ATC code: N05BA22
            Product: D01268<JP>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 24166-13-0
            PubChem: 7848331
            ChEBI: 31426
            LigandBox: D01268
            NIKKAJI: J3.158E
ATOM        23
            1   C1z C    29.3673  -18.9577
            2   C8y C    28.5306  -17.8552
            3   C8y C    28.8637  -16.5071
            4   N1x N    30.1166  -15.9327
            5   N1y N    30.7641  -18.9827
            6   C5x C    31.3621  -16.5510
            7   C1x C    31.6468  -17.9110
            8   C8x C    27.8630  -15.5449
            9   C8x C    26.5296  -15.9306
            10  C8y C    26.1966  -17.2786
            11  C8x C    27.1972  -18.2405
            12  O5x O    32.3995  -15.6226
            13  X   Cl   24.8406  -17.6705
            14  O2x O    28.9118  -20.2784
            15  C1x C    30.0272  -21.1197
            16  C1x C    31.1719  -20.3189
            17  C8y C    27.6759  -19.6654
            18  C8y C    27.6759  -21.0565
            19  C8x C    26.4712  -18.9699
            20  C8x C    25.2666  -19.6654
            21  C8x C    25.2666  -21.0565
            22  C8x C    26.4712  -21.7520
            23  X   Cl   28.8923  -21.7591
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18    5  16 1
            19    1  17 1
            20   17  18 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 2
            26   18  23 1
///
ENTRY       D01269                      Drug
NAME        Solifenacin succinate (JAN/USAN/INN);
            Vesicare (TN)
FORMULA     C23H26N2O2. C4H6O4
EXACT_MASS  480.226
MOL_WEIGHT  480.5528
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2590
            ATC code: G04BD08
            Chemical structure group: DG00481
            Product (DG00481): D01269<JP/US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment for relief of symptoms of urinary frequency, urinary urgency, or urge urinary incontinence (UUI) associated with an overactive bladder
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 242478-38-2
            PubChem: 7848332
            ChEBI: 32151
            LigandBox: D01269
            NIKKAJI: J1.594.870A
ATOM        35
            1   C6a C    27.3377  -15.6723
            2   C1b C    26.1211  -16.3800
            3   O6a O    28.5603  -16.3800
            4   O6a O    27.3377  -14.2742
            5   C1b C    24.9102  -15.6781
            6   C6a C    23.6994  -16.3858
            7   O6a O    22.4826  -15.6840
            8   O6a O    23.6994  -17.7839
            9   C1y C    18.3613  -14.7461
            10  C1x C    18.3613  -13.3364
            11  C1y C    17.1446  -15.4538
            12  C1x C    19.5662  -15.4538
            13  C1x C    19.0456  -14.5531
            14  C1x C    17.8349  -16.6589
            15  C1x C    20.2564  -16.6589
            16  N1y N    19.0398  -15.9627
            17  C1x C    12.3002  -12.6575
            18  C1x C    13.5080  -13.3573
            19  N1y N    13.5080  -14.7568
            20  C1y C    12.3002  -15.4565
            21  C8y C    11.0852  -13.3573
            22  C8y C    11.0852  -14.7568
            23  C8x C     9.8734  -15.4565
            24  C8x C     8.6613  -14.7568
            25  C8x C     8.6613  -13.3573
            26  C8x C     9.8734  -12.6575
            27  C8y C    12.3020  -16.8560
            28  C8x C    13.5154  -17.5532
            29  C8x C    13.5171  -18.9527
            30  C8x C    12.3061  -19.6540
            31  C8x C    11.0932  -18.9558
            32  C8x C    11.0913  -17.5563
            33  C7a C    14.7205  -15.4555
            34  O7a O    15.9321  -14.7549
            35  O6a O    14.7216  -16.8550
BOND        38
            1     6   7 1
            2     6   8 2
            3     1   2 1
            4     1   3 1
            5     1   4 2
            6     2   5 1
            7     5   6 1
            8    21  17 1
            9    17  18 1
            10   18  19 1
            11   19  20 1
            12   20  22 1
            13    9  10 1
            14   21  22 2
            15   22  23 1
            16   23  24 2
            17   24  25 1
            18   25  26 2
            19   26  21 1
            20    9  11 1
            21   20  27 1 #Up
            22    9  12 1
            23   10  13 1
            24   11  14 1
            25   12  15 1
            26   13  16 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  27 1
            33   14  16 1
            34   19  33 1
            35   15  16 1
            36   33  34 1
            37   33  35 2
            38   11  34 1 #Down
///
ENTRY       D01270                      Drug
NAME        Carboquone (JAN/INN);
            Esquinon (TN)
FORMULA     C15H19N3O5
EXACT_MASS  321.1325
MOL_WEIGHT  321.3285
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
REMARK      ATC code: L01AC03
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 24279-91-2
            PubChem: 7848333
            ChEBI: 31356
            LigandBox: D01270
            NIKKAJI: J16.850E
ATOM        23
            1   C2y C    18.9282  -13.3571
            2   C2y C    18.9282  -11.9571
            3   C5x C    20.1436  -11.2571
            4   C2y C    21.3518  -11.9571
            5   C2y C    21.3518  -13.3571
            6   C5x C    20.1436  -14.0570
            7   O5x O    20.1454  -15.4570
            8   O5x O    20.1454   -9.8571
            9   N1y N    17.7163  -11.2566
            10  N1y N    22.5648  -14.0562
            11  C1a C    17.7163  -14.0577
            12  C1c C    22.5648  -11.2581
            13  C1b C    23.7767  -11.9590
            14  O7a O    24.9897  -11.2598
            15  C7a C    26.2015  -11.9608
            16  N1a N    27.4144  -11.2617
            17  O2a O    22.5658   -9.8581
            18  C1a C    23.7787   -9.1590
            19  O6a O    26.2004  -13.3608
            20  C1x C    23.9618  -14.0526
            21  C1x C    23.2583  -15.2678
            22  C1x C    16.3136  -11.2588
            23  C1x C    17.0185  -10.0445
BOND        25
            1     5   6 1
            2     4  12 1
            3     6   1 1
            4    12  13 1
            5    13  14 1
            6     6   7 2
            7    14  15 1
            8     1   2 2
            9    15  16 1
            10    3   8 2
            11   12  17 1
            12    2   3 1
            13   17  18 1
            14    2   9 1
            15   15  19 2
            16    3   4 1
            17    5  10 1
            18   10  20 1
            19   10  21 1
            20   21  20 1
            21    4   5 2
            22    1  11 1
            23    9  22 1
            24    9  23 1
            25   23  22 1
///
ENTRY       D01271                      Drug
NAME        Bufexamac (JAN/INN);
            Anderm (TN)
FORMULA     C12H17NO3
EXACT_MASS  223.1208
MOL_WEIGHT  223.2683
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB17 M02AA09
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     nonsteroidal antiinflammatory drugs (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 2438-72-4
            PubChem: 7848334
            ChEBI: 31317
            PDB-CCD: A4Z
            LigandBox: D01271
            NIKKAJI: J3.390A
ATOM        16
            1   C8x C    28.3500  -24.0800
            2   C8y C    28.3500  -25.4800
            3   C8x C    29.6100  -26.1800
            4   C8x C    30.8000  -25.4800
            5   C8y C    30.8000  -24.0800
            6   C8x C    29.6100  -23.3800
            7   C1b C    31.9900  -23.3800
            8   C5a C    33.1800  -24.0800
            9   N1b N    34.4400  -23.3800
            10  O5a O    33.1800  -25.4800
            11  O1b O    35.6300  -24.0800
            12  O2a O    27.1600  -26.1800
            13  C1b C    25.9700  -25.4800
            14  C1b C    24.7100  -26.1800
            15  C1b C    23.5200  -25.4800
            16  C1a C    22.3300  -26.1800
BOND        16
            1     7   8 1
            2     2   3 2
            3     8   9 1
            4     3   4 1
            5     8  10 2
            6     4   5 2
            7     9  11 1
            8     5   6 1
            9     2  12 1
            10    6   1 2
            11   12  13 1
            12   13  14 1
            13    5   7 1
            14   14  15 1
            15    1   2 1
            16   15  16 1
///
ENTRY       D01272                      Drug
NAME        Clobetasol propionate (JP18/USP);
            Clobex (TN);
            Cormax (TN);
            Olux (TN)
FORMULA     C25H32ClFO5
EXACT_MASS  466.1922
MOL_WEIGHT  466.97
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AD01
            Chemical structure group: DG00422
            Product (DG00422): D01272<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
            Psoriasis [DS:H01656]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 25122-46-7
            PubChem: 7848335
            ChEBI: 31414
            PDB-CCD: XRD
            LigandBox: D01272
            NIKKAJI: J21.005F
ATOM        32
            1   C1z C    25.9683  -13.7546
            2   C1z C    24.8006  -14.4311
            3   C1y C    27.1363  -14.4367
            4   O7a O    27.1419  -13.0724
            5   C5a C    25.9567  -12.3961
            6   C1y C    24.8006  -15.7780
            7   C1x C    23.6327  -13.7489
            8   C1a C    24.7947  -13.0551
            9   C1x C    27.1304  -15.7839
            10  C7a C    29.0033  -13.0724
            11  C1b C    27.1479  -11.7080
            12  O5a O    24.7659  -11.7196
            13  C1y C    23.6270  -16.4545
            14  C1y C    22.4591  -14.4252
            15  X   Cl   27.1363  -10.3320
            16  C1z C    22.4534  -15.7780
            17  C1x C    23.6327  -17.8073
            18  O1a O    21.2798  -13.7373
            19  C1z C    21.2856  -16.4545
            20  X   F    22.4476  -17.1252
            21  C1x C    22.4591  -18.4896
            22  C2y C    21.2856  -17.8131
            23  C2x C    20.1120  -15.7780
            24  C1a C    21.2740  -15.1016
            25  C2x C    20.1120  -18.4896
            26  C2x C    18.9383  -16.4545
            27  C5x C    18.9383  -17.8131
            28  O5x O    17.7590  -18.4836
            29  C1a C    28.5156  -14.4341
            30  O6a O    29.6949  -14.2703
            31  C1b C    29.6949  -11.8745
            32  C1a C    31.0780  -11.8745
BOND        35
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Up
            5     3   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 2
            9     6  13 1
            10    7  14 1
            11   11  15 1
            12   13  16 1
            13   13  17 1
            14   14  18 1 #Up
            15   16  19 1
            16   16  20 1 #Down
            17   17  21 1
            18   19  22 1
            19   19  23 1
            20   19  24 1 #Up
            21   22  25 2
            22   23  26 2
            23   25  27 1
            24   27  28 2
            25    6   9 1
            26   14  16 1
            27   21  22 1
            28   26  27 1
            29    3  29 1 #Up
            30    1   2 1
            31   10  30 2
            32    1   3 1
            33   10  31 1
            34    1   4 1 #Down
            35   31  32 1
///
ENTRY       D01273                      Drug
NAME        Clobetasone butyrate (JAN/USAN);
            Kindavate (TN)
FORMULA     C26H32ClFO5
EXACT_MASS  478.1922
MOL_WEIGHT  478.9807
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AB01 S01BA09
            Chemical structure group: DG00411
            Product (DG00411): D01273<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 25122-57-0
            PubChem: 7848336
            ChEBI: 31415
            LigandBox: D01273
            NIKKAJI: J23.588A
ATOM        33
            1   C1z C    20.4972  -13.5753
            2   C1z C    19.3183  -14.2583
            3   C1y C    21.6762  -14.2640
            4   O7a O    21.6820  -12.8866
            5   C5a C    20.4855  -12.2038
            6   C1y C    19.3183  -15.6181
            7   C1x C    18.1393  -13.5695
            8   C1a C    19.3124  -12.8692
            9   C1x C    21.6703  -15.6240
            10  C7a C    23.7011  -12.8866
            11  C1b C    21.6879  -11.5092
            12  O5a O    19.2833  -11.5209
            13  C1y C    18.1335  -16.3010
            14  C5x C    16.9545  -14.2523
            15  X   Cl   21.6762  -10.1201
            16  C1z C    16.9487  -15.6181
            17  C1x C    18.1393  -17.6667
            18  O5x O    15.7639  -13.5579
            19  C1z C    15.7697  -16.3010
            20  X   F    16.9428  -16.9780
            21  C1x C    16.9545  -18.3554
            22  C2y C    15.7697  -17.6725
            23  C2x C    14.5849  -15.6181
            24  C1a C    15.7580  -14.9353
            25  C2x C    14.5849  -18.3554
            26  C2x C    13.4001  -16.3010
            27  C5x C    13.4001  -17.6725
            28  O5x O    12.2096  -18.3495
            29  C1a C    23.0687  -14.2613
            30  O6a O    24.3993  -14.0959
            31  C1b C    24.3993  -11.6773
            32  C1b C    25.7956  -11.6773
            33  C1a C    26.4938  -10.4681
BOND        36
            1     2   6 1
            2     2   7 1
            3     2   8 1 #Up
            4     3   9 1
            5     4  10 1
            6     5  11 1
            7     5  12 2
            8     6  13 1
            9     7  14 1
            10   11  15 1
            11   13  16 1
            12   13  17 1
            13   14  18 2
            14   16  19 1
            15   16  20 1 #Down
            16   17  21 1
            17   19  22 1
            18   19  23 1
            19   19  24 1 #Up
            20   22  25 2
            21   23  26 2
            22   25  27 1
            23   27  28 2
            24    6   9 1
            25   14  16 1
            26   21  22 1
            27   26  27 1
            28    3  29 1 #Up
            29    1   2 1
            30   10  30 2
            31    1   3 1
            32   10  31 1
            33    1   4 1 #Down
            34   31  32 1
            35    1   5 1 #Up
            36   32  33 1
///
ENTRY       D01274                      Drug
NAME        Tesaglitazar (JAN/USAN/INN)
FORMULA     C20H24O7S
EXACT_MASS  408.1243
MOL_WEIGHT  408.4654
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic
COMMENT     Treatment of type 2 diabetes and insulin resistance syndrome
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
            NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 251565-85-2
            PubChem: 7848337
            ChEBI: 32195
            PDB-CCD: AZ2
            LigandBox: D01274
ATOM        28
            1   C8x C    13.1613  -17.5017
            2   C8y C    13.1613  -16.1016
            3   C8x C    14.3514  -15.4015
            4   C8x C    15.6115  -16.1016
            5   C8y C    15.6115  -17.5017
            6   C8x C    14.3514  -18.2018
            7   C1b C    16.8017  -18.2018
            8   C1b C    17.9918  -17.5717
            9   O2a O    19.1819  -18.2718
            10  C8y C    20.4420  -17.5717
            11  C8x C    20.4420  -16.1716
            12  C8x C    21.6321  -15.4715
            13  C8y C    22.8223  -16.1716
            14  C8x C    22.8223  -17.5717
            15  C8x C    21.6321  -18.2718
            16  O2a O    11.9712  -15.4015
            17  S4a S    10.7111  -16.1016
            18  C1a C     9.5209  -15.4015
            19  C1b C    24.0824  -15.4715
            20  C1c C    25.2725  -16.1716
            21  C6a C    26.4626  -15.4715
            22  O6a O    26.4626  -14.0714
            23  O6a O    27.6527  -16.1716
            24  O2a O    25.2725  -17.5717
            25  C1b C    26.4626  -18.2718
            26  O3c O    11.6912  -17.1517
            27  O3c O     9.7310  -17.1517
            28  C1a C    27.7227  -17.5717
BOND        29
            1    12  13 2
            2    13  14 1
            3    14  15 2
            4    15  10 1
            5     1   2 2
            6     2  16 1
            7     7   8 1
            8    16  17 1
            9     2   3 1
            10   17  18 1
            11    8   9 1
            12   13  19 1
            13    3   4 2
            14   19  20 1
            15    9  10 1
            16   20  21 1
            17    4   5 1
            18   21  22 2
            19    5   6 2
            20   21  23 1
            21    6   1 1
            22   20  24 1 #Up
            23   24  25 1
            24    5   7 1
            25   17  26 2
            26   10  11 2
            27   17  27 2
            28   11  12 1
            29   25  28 1
///
ENTRY       D01275                      Drug
NAME        Doxorubicin hydrochloride (JP18/USP);
            Adriacin (TN);
            Adriamycin (TN);
            Doxil (TN);
            Rubex (TN)
FORMULA     C27H29NO11. HCl
EXACT_MASS  579.1507
MOL_WEIGHT  579.9802
SOURCE      Streptomyces peucetius [TAX:1950]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB01
            Chemical structure group: DG00696
            Product (DG00696): D01275<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Ovarian cancer [DS:H00027]
            AIDS-related Kaposi's sarcoma [DS:H00041]
            Multiple myeloma [DS:H00010]
            Acute lymphoblastic leukemia [DS:H00001 H00002]
            Acute myeloblastic leukemia [DS:H00003]
            Hodgkin lymphoma [DS:H00007]
            Non-Hodgkin lymphoma [DS:H02418]
            Breast cancer [DS:H00031]
            Wilms' tumor [DS:H02301]
            Neuroblastoma [DS:H00043]
            Soft tissue sarcoma [DS:H02427]
            Ovarian carcinoma [DS:H00027]
            Transitional cell bladder carcinoma [DS:H00022]
            Thyroid carcinoma [DS:H00032]
            Gastric carcinoma [DS:H00018]
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 25316-40-9
            PubChem: 7848338
            ChEBI: 31522
            LigandBox: D01275
            NIKKAJI: J262.563F
ATOM        40
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
            40  X   Cl   28.4940  -18.6932
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up
///
ENTRY       D01276                      Drug
NAME        Atazanavir sulfate (JAN/USAN);
            Reyataz (TN)
FORMULA     C38H52N6O7. H2SO4
EXACT_MASS  802.3571
MOL_WEIGHT  802.934
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG02887  UGT1A1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AE08
            Chemical structure group: DG00657
            Product (DG00657): D01276<JP/US>
            Product (mixture): D10753<US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Treatment of acute and chronic HIV infection
TARGET      HIV protease [KO:K22599]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Enzyme inhibition: UGT1A1 [HSA:54658]
DBLINKS     CAS: 229975-97-7
            PubChem: 7848339
            ChEBI: 31243
            LigandBox: D01276
            NIKKAJI: J2.046.067I
ATOM        56
            1   C1b C    27.2395  -17.2356
            2   C1a C    15.6253  -19.5293
            3   O7a O    16.7868  -20.2017
            4   C7a C    17.9482  -19.5293
            5   N1b N    19.1096  -20.2017
            6   C1c C    20.2710  -19.5293
            7   C5a C    21.4324  -20.2017
            8   N1b N    22.5939  -19.5293
            9   C1c C    23.7553  -20.2017
            10  C1c C    24.9167  -19.5293
            11  C1b C    26.0781  -20.2017
            12  N1c N    27.2395  -19.5293
            13  N1b N    28.4010  -20.2017
            14  C5a C    29.5624  -19.5293
            15  C1c C    30.7238  -20.2017
            16  N1b N    31.8851  -19.5293
            17  C7a C    33.0467  -20.2017
            18  O7a O    34.2081  -19.5293
            19  C1a C    35.3695  -20.2017
            20  O6a O    17.9482  -18.1844
            21  C1d C    20.2710  -17.0353
            22  C1a C    20.3275  -15.6905
            23  O5a O    21.4324  -21.5465
            24  C1b C    23.7553  -21.5465
            25  C8y C    24.9200  -22.2189
            26  C8x C    24.9164  -23.5637
            27  C8x C    26.0810  -24.2361
            28  C8x C    27.2456  -23.5637
            29  C8x C    27.2456  -22.2189
            30  C8x C    26.0810  -21.5465
            31  O1a O    24.9167  -18.1844
            32  O5a O    29.5624  -18.1844
            33  C1d C    30.7238  -22.4923
            34  C1a C    30.7169  -23.8372
            35  O6a O    33.0467  -21.5465
            36  C1a C    21.6085  -17.0283
            37  C1a C    18.8980  -17.0426
            38  C8y C    28.4182  -16.5553
            39  C8x C    29.5595  -17.2144
            40  C8x C    30.7334  -16.5368
            41  C8y C    30.7336  -15.1814
            42  C8x C    29.5923  -14.5223
            43  C8x C    28.4184  -15.1999
            44  C8y C    31.9257  -14.4931
            45  N5x N    33.0920  -15.1666
            46  C8x C    34.2659  -14.4889
            47  C8x C    34.2660  -13.1335
            48  C8x C    33.0997  -12.4600
            49  C8x C    31.9258  -13.1376
            50  C1a C    32.0455  -22.4959
            51  C1a C    29.3347  -22.4886
            52  S4a S    16.6884  -22.8888
            53  O1d O    15.3382  -22.8888
            54  O1d O    18.0386  -22.8888
            55  O1d O    16.6829  -21.5330
            56  O1d O    16.6829  -24.2390
BOND        57
            1    21  22 1
            2     8   9 1
            3     7  23 2
            4     9  24 1 #Down
            5     9  10 1
            6    24  25 1
            7    10  11 1
            8    11  12 1
            9     2   3 1
            10   25  26 2
            11   26  27 1
            12   27  28 2
            13   28  29 1
            14   29  30 2
            15   30  25 1
            16   12  13 1
            17   10  31 1 #Up
            18   12   1 1
            19   14  32 2
            20   13  14 1
            21   15  33 1 #Up
            22    3   4 1
            23   14  15 1
            24   33  34 1
            25   15  16 1
            26   17  35 2
            27    4   5 1
            28   16  17 1
            29   17  18 1
            30    5   6 1
            31   18  19 1
            32    4  20 2
            33    6   7 1
            34    6  21 1 #Up
            35    7   8 1
            36   21  36 1
            37   21  37 1
            38    1  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 2
            44   38  43 1
            45   41  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   44  49 1
            52   33  50 1
            53   33  51 1
            54   52  53 1
            55   52  54 1
            56   52  55 2
            57   52  56 2
///
ENTRY       D01277                      Drug
NAME        Droxidopa (JP18/USAN/INN);
            Dops (TN);
            Northera (TN)
FORMULA     C9H11NO5
EXACT_MASS  213.0637
MOL_WEIGHT  213.1873
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: C01CA27
            Product: D01277<JP/US>
EFFICACY    Antiparkinsonian, Replenisher (noradrenalin)
  DISEASE   Parkinson disease [DS:H00057]
            Multiple system atrophy [DS:H01614]
            Dopamine beta-hydroxylase deficiency [DS:H01005]
COMMENT     precursor of Norepinephrine [DR:D00076]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 23651-95-8
            PubChem: 7848340
            ChEBI: 31524
            LigandBox: D01277
            NIKKAJI: J22.085J
ATOM        15
            1   C8y C     5.1800   -5.1100
            2   C8y C     5.1800   -6.5100
            3   C8x C     6.4400   -7.2100
            4   C8x C     7.6300   -6.5100
            5   C8y C     7.6300   -5.1100
            6   C8x C     6.4400   -4.4100
            7   O1a O     3.9900   -7.2100
            8   C1c C     8.8200   -4.4100
            9   C1c C    10.0100   -5.1100
            10  C6a C    11.2700   -4.4100
            11  O6a O    12.4600   -5.1100
            12  O6a O    11.2700   -3.0100
            13  O1a O     8.8200   -3.0100
            14  N1a N    10.0100   -6.5100
            15  O1a O     3.9734   -4.4000
BOND        15
            1     1   2 2
            2     2   3 1
            3     5   8 1
            4     3   4 2
            5     8   9 1
            6     4   5 1
            7     9  10 1
            8     5   6 2
            9    10  11 1
            10    6   1 1
            11   10  12 2
            12    8  13 1 #Up
            13    2   7 1
            14    9  14 1 #Up
            15    1  15 1
///
ENTRY       D01278                      Drug
NAME        Oxazolam (JP18/INN);
            Serenal (TN)
FORMULA     C18H17ClN2O2
EXACT_MASS  328.0979
MOL_WEIGHT  328.7928
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            Product: D01278<JP>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 24143-17-7
            PubChem: 7848341
            ChEBI: 31944
            LigandBox: D01278
            NIKKAJI: J3.472J
ATOM        23
            1   C1z C    20.9573  -14.7210
            2   C8y C    20.1233  -13.6220
            3   C8y C    20.4553  -12.2784
            4   N1x N    21.7041  -11.7057
            5   N1y N    22.3495  -14.6766
            6   C5x C    22.9456  -12.3221
            7   C1x C    23.2294  -13.6777
            8   C8x C    19.4578  -11.3193
            9   C8x C    18.1288  -11.7036
            10  C8y C    17.7968  -13.0473
            11  C8x C    18.7942  -14.0061
            12  O5x O    23.9797  -11.3967
            13  X   Cl   16.4452  -13.4380
            14  O2x O    20.5692  -16.0588
            15  C1y C    21.7216  -16.8413
            16  C1x C    22.8219  -15.9871
            17  C8y C    19.2724  -15.4137
            18  C8x C    18.0725  -14.7210
            19  C8x C    16.8726  -15.4137
            20  C8x C    16.8726  -16.7993
            21  C8x C    18.0725  -17.4921
            22  C8x C    19.2724  -16.7993
            23  C1a C    21.6975  -18.2684
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18    5  16 1
            19    1  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   15  23 1
///
ENTRY       D01279                      Drug
NAME        Flutoprazepam (JP18/INN);
            Restas (TN)
FORMULA     C19H16ClFN2O
EXACT_MASS  342.0935
MOL_WEIGHT  342.7945
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            Product: D01279<JP>
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 25967-29-7
            PubChem: 7848342
            ChEBI: 31629
            LigandBox: D01279
            NIKKAJI: J22.291G
ATOM        24
            1   C2y C    32.0600  -15.9600
            2   C8y C    31.2200  -14.8400
            3   C8y C    31.5700  -13.5100
            4   N1y N    32.8300  -12.9500
            5   N2x N    33.4600  -15.9600
            6   C5x C    34.0900  -13.5800
            7   C1x C    34.3700  -14.9100
            8   C8x C    30.5200  -12.5300
            9   C8x C    29.1900  -12.9500
            10  C8y C    28.8400  -14.2800
            11  C8x C    29.8900  -15.2600
            12  O5x O    35.1400  -12.6000
            13  X   Cl   27.5100  -14.7000
            14  C8y C    31.4300  -17.2200
            15  C8x C    30.0300  -17.2200
            16  C8x C    29.3300  -18.4100
            17  C8x C    30.0300  -19.6700
            18  C8x C    31.4300  -19.6700
            19  C8y C    32.1300  -18.4100
            20  X   F    33.5300  -18.4100
            21  C1b C    32.8300  -11.5500
            22  C1y C    34.0900  -10.8500
            23  C1x C    35.4900  -10.8500
            24  C1x C    34.7900   -9.6600
BOND        27
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  22 1
///
ENTRY       D01280                      Drug
NAME        Warfarin potassium (JP18);
            Athrombin-K (TN)
FORMULA     C19H15O4. K
EXACT_MASS  346.0607
MOL_WEIGHT  346.4183
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01760  Warfarin and analog
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 3332
            ATC code: B01AA03
            Chemical structure group: DG00149
            Product (DG00149): D00564<US> D01280<JP>
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
            NQO1 [HSA:1728] [KO:K00355]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 2610-86-8
            PubChem: 7848343
            ChEBI: 32301
            LigandBox: D01280
            NIKKAJI: J7.630I
ATOM        24
            1   C8y C    24.8561  -17.2746
            2   C1c C    26.0688  -17.9857
            3   C8y C    23.6435  -17.9683
            4   C8y C    24.8620  -15.8811
            5   C1b C    27.2872  -17.2862
            6   C8y C    22.4425  -17.2570
            7   O1a O    23.6376  -19.3675 #-
            8   O7x O    23.6609  -15.1815
            9   O6a O    26.0862  -15.1932
            10  C5a C    28.4940  -17.9973
            11  C8y C    22.4484  -15.8637
            12  C8x C    21.2299  -17.9683
            13  C1a C    28.4881  -19.4025
            14  O5a O    29.7066  -17.3037
            15  C8x C    21.2357  -15.1641
            16  C8x C    20.0231  -17.2629
            17  C8x C    20.0231  -15.8578
            18  C8y C    26.0624  -19.3898
            19  C8x C    24.8299  -20.0941
            20  C8x C    24.8237  -21.4941
            21  C8x C    26.0330  -22.1995
            22  C8x C    27.2655  -21.4952
            23  C8x C    27.2717  -20.0952
            24  Z   K    21.3765  -19.4017 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   15  17 2
            17    8  11 1
            18   16  17 1
            19    2  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D01281                      Drug
NAME        Cyclofenil (JAN/INN);
            Sexovid (TN)
FORMULA     C23H24O4
EXACT_MASS  364.1675
MOL_WEIGHT  364.4343
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
REMARK      Therapeutic category: 2499
            ATC code: G03GB01
            Product: D01281<JP>
EFFICACY    Ovulation inducing agent, Gonadotropin stimulant
DBLINKS     CAS: 2624-43-3
            PubChem: 7848344
            ChEBI: 31446
            LigandBox: D01281
            NIKKAJI: J3.393F
ATOM        27
            1   C2y C    24.5158  -14.3724
            2   C2c C    24.5087  -15.7727
            3   C8y C    23.2925  -16.4668
            4   C8y C    25.7179  -16.4790
            5   C8x C    22.0843  -15.7608
            6   C8x C    20.8680  -16.4549
            7   C8y C    20.8610  -17.8553
            8   C8x C    22.0701  -18.5616
            9   C8x C    23.2864  -17.8675
            10  C8x C    25.7033  -17.8726
            11  C8x C    26.9125  -18.5789
            12  C8y C    28.1287  -17.8848
            13  C8x C    28.1358  -16.4844
            14  C8x C    26.9266  -15.7782
            15  O7a O    19.6447  -18.5492
            16  O7a O    29.3379  -18.5911
            17  C7a C    18.4354  -17.8429
            18  C1a C    17.2192  -18.5370
            19  O6a O    18.4426  -16.4425
            20  C7a C    30.5541  -17.8970
            21  C1a C    31.7634  -18.6033
            22  O6a O    30.4913  -16.4968
            23  C1x C    25.7320  -13.6783
            24  C1x C    25.7391  -12.2779
            25  C1x C    24.5299  -11.5716
            26  C1x C    23.3135  -12.2657
            27  C1x C    23.3066  -13.6661
BOND        29
            1    12  13 1
            2    13  14 2
            3    14   4 1
            4     5   6 1
            5     7  15 1
            6     6   7 2
            7    12  16 1
            8     7   8 1
            9    15  17 1
            10    8   9 2
            11   17  18 1
            12    9   3 1
            13   17  19 2
            14    2   3 1
            15   16  20 1
            16    1   2 2
            17   20  21 1
            18    2   4 1
            19   20  22 2
            20    3   5 2
            21    4  10 2
            22   10  11 1
            23   11  12 2
            24    1  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27   1 1
///
ENTRY       D01282                      Drug
NAME        Ethamsylate (USAN);
            Etamsylate (JAN/INN)
FORMULA     C6H6O5S. C4H11N
EXACT_MASS  263.0827
MOL_WEIGHT  263.3107
CLASS       Blood modifier agent
             DG02016  Hemostatics
REMARK      ATC code: B02BX01
EFFICACY    Hemostatic
DBLINKS     CAS: 2624-44-4
            PubChem: 7848345
            ChEBI: 31563
            LigandBox: D01282
            NIKKAJI: J334.665J
ATOM        17
            1   C8x C    33.1968  -16.0873
            2   C8y C    33.1968  -17.4875
            3   C8x C    34.4132  -18.1912
            4   C8x C    35.6227  -17.4875
            5   C8y C    35.6227  -16.0873
            6   C8y C    34.4132  -15.3907
            7   S4a S    34.4149  -13.9904
            8   O1d O    33.0139  -13.9904
            9   O1d O    34.4070  -12.5901
            10  O1d O    35.8144  -13.9904
            11  O1a O    36.8369  -15.3917
            12  O1a O    31.9836  -18.1918
            13  C1b C    24.6617  -15.1908
            14  C1a C    23.4542  -15.8887
            15  N1b N    25.8760  -15.8887
            16  C1b C    27.0857  -15.1946
            17  C1a C    28.3001  -15.8997
BOND        16
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     6   7 1
            5     7   8 2
            6     7   9 1
            7     7  10 2
            8     5  11 1
            9     2  12 1
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13   13  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
///
ENTRY       D01283                      Drug
NAME        Carbenicillin indanyl sodium (USP);
            Carindacillin sodium (JAN);
            Geocillin (TN)
FORMULA     C26H25N2O6S. Na
EXACT_MASS  516.1331
MOL_WEIGHT  516.5413
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C12712
            ATC code: J01CA05
            Chemical structure group: DG00521
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 26605-69-6
            PubChem: 7848346
            ChEBI: 31358
            LigandBox: D01283
            NIKKAJI: J9.800K
ATOM        36
            1   C1y C    28.8492  -16.2573
            2   C5x C    28.8492  -17.6614
            3   N1y N    30.2534  -17.6614
            4   C1y C    30.2534  -16.2573
            5   C1y C    31.5888  -18.0954
            6   C1z C    32.4140  -16.9594
            7   S2x S    31.5888  -15.8233
            8   C1a C    33.4068  -17.9523
            9   C1a C    33.4068  -15.9665
            10  C6a C    32.0189  -19.4190
            11  O6a O    33.4229  -19.4190 #-
            12  O6a O    31.1909  -20.5584
            13  N1b N    27.6360  -15.5569
            14  C5a C    26.4228  -16.2573
            15  O5x O    27.6360  -18.3618
            16  C1c C    25.1930  -15.5472
            17  C7a C    23.9939  -16.2397
            18  O5a O    26.4227  -17.6517
            19  O7a O    22.8074  -15.5546
            20  O6a O    23.9937  -17.6515
            21  C8y C    21.6145  -16.2434
            22  C8y C    25.1930  -14.1498
            23  C8x C    26.4215  -13.4405
            24  C8x C    26.4214  -12.0396
            25  C8x C    25.2082  -11.3393
            26  C8x C    23.9797  -12.0487
            27  C8x C    23.9798  -13.4495
            28  C8x C    20.4247  -15.5565
            29  C8y C    19.2115  -16.2569
            30  C8y C    19.2115  -17.6577
            31  C8x C    20.4013  -18.3446
            32  C8x C    21.6145  -17.6442
            33  C1x C    17.8793  -15.8240
            34  C1x C    17.0559  -16.9573
            35  C1x C    17.8793  -18.0906
            36  Z   Na   35.0002  -19.4601 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1
            36   29  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1
///
ENTRY       D01284                      Drug
NAME        Bisbentiamine (JAN/INN);
            Beston (TN)
FORMULA     C38H42N8O6S2
EXACT_MASS  770.2669
MOL_WEIGHT  770.9201
REMARK      Therapeutic category: 3122
            Product: D01284<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Thiamine [CPD:C00378] derivative
DBLINKS     CAS: 2667-89-2
            PubChem: 7848347
            ChEBI: 31288
            LigandBox: D01284
            NIKKAJI: J3.396K
ATOM        54
            1   N5x N    11.2700  -24.9900
            2   C8y C    11.2700  -26.3900
            3   N5x N    12.4824  -27.0900
            4   C8x C    13.6949  -26.3900
            5   C8y C    13.6949  -24.9900
            6   C8y C    12.4824  -24.2900
            7   C1b C    14.9260  -24.2790
            8   C1a C    10.0576  -27.0900
            9   N1a N    12.4824  -22.8902
            10  N1c N    16.1312  -24.9747
            11  C4a C    17.3135  -24.2919
            12  C2c C    16.1316  -26.3896
            13  C2c C    17.3205  -27.0759
            14  C1a C    14.8957  -27.1039
            15  S3a S    18.5038  -26.3924
            16  O4a O    18.5075  -24.9812
            17  S3a S    19.6973  -27.0814
            18  C2c C    20.8855  -26.3953
            19  C2c C    22.0765  -27.0829
            20  C1b C    20.8854  -24.9902
            21  C1a C    23.2659  -26.3960
            22  N1c N    22.0768  -28.4897
            23  C1b C    23.2692  -29.1782
            24  C8y C    24.4546  -28.4937
            25  C8y C    25.6469  -29.1822
            26  N5x N    26.8594  -28.4822
            27  C8y C    26.8594  -27.0822
            28  N5x N    25.6671  -26.3937
            29  C8x C    24.4546  -27.0937
            30  C4a C    20.8444  -29.2017
            31  O4a O    19.6386  -28.5058
            32  N1a N    25.6470  -30.5897
            33  C1a C    28.0838  -26.3752
            34  C1b C    17.3210  -28.4897
            35  C1b C    18.5103  -29.1761
            36  O7a O    18.5103  -30.5761
            37  C7a C    17.2692  -31.2928
            38  C8y C    16.0712  -30.6011
            39  O6a O    17.2692  -32.6898
            40  C8x C    16.0711  -29.1903
            41  C8x C    14.8586  -28.4904
            42  C8x C    13.6462  -29.1905
            43  C8x C    13.6464  -30.6013
            44  C8x C    14.8589  -31.3012
            45  C1b C    19.6540  -24.2790
            46  O7a O    19.6540  -22.8790
            47  C7a C    20.8735  -22.1748
            48  C8y C    22.0823  -22.8726
            49  O6a O    20.8733  -20.7901
            50  C8x C    22.0827  -24.2896
            51  C8x C    23.2954  -24.9892
            52  C8x C    24.5076  -24.2889
            53  C8x C    24.5072  -22.8719
            54  C8x C    23.2945  -22.1723
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     6   9 1
            10    7  10 1
            11   10  11 1
            12   10  12 1
            13   12  13 2
            14   12  14 1
            15   13  15 1
            16   11  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21   19  21 1
            22   19  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   24  29 1
            31   22  30 1
            32   30  31 2
            33   25  32 1
            34   27  33 1
            35   13  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   37  39 2
            41   38  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   38  44 1
            47   20  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   47  49 2
            52   48  50 2
            53   50  51 1
            54   51  52 2
            55   52  53 1
            56   53  54 2
            57   48  54 1
///
ENTRY       D01285                      Drug
NAME        Lofepramine hydrochloride (JAN/USAN);
            Amplit (TN)
FORMULA     C26H27ClN2O. HCl
EXACT_MASS  454.1579
MOL_WEIGHT  455.4193
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      Therapeutic category: 1174
            ATC code: N06AA07
            Chemical structure group: DG00932
            Product (DG00932): D01285<JP>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 26786-32-3
            PubChem: 7848348
            ChEBI: 31780
            LigandBox: D01285
            NIKKAJI: J345.200J
ATOM        31
            1   C1x C    27.9300  -20.5800
            2   C8y C    27.0900  -19.4600
            3   C8y C    27.4400  -18.1300
            4   N1y N    28.7000  -17.5700
            5   C1x C    29.3300  -20.5800
            6   C8y C    29.9600  -18.2000
            7   C8y C    30.2400  -19.5300
            8   C8x C    26.3900  -17.1500
            9   C8x C    25.0600  -17.5700
            10  C8x C    24.7100  -18.9000
            11  C8x C    25.7600  -19.8800
            12  C8x C    31.5700  -19.9500
            13  C8x C    32.6200  -19.0400
            14  C8x C    32.3400  -17.6400
            15  C8x C    31.0100  -17.2200
            16  C1b C    28.7000  -16.1700
            17  C1b C    29.9124  -15.4700
            18  C1b C    31.1079  -16.1604
            19  N1c N    32.2953  -15.4749
            20  C1b C    33.4865  -16.1629
            21  C5a C    34.6760  -15.4762
            22  C8y C    35.8661  -16.1635
            23  O5a O    34.6762  -14.0702
            24  C1a C    32.2955  -14.0702
            25  C8x C    35.8661  -17.5698
            26  C8x C    37.0785  -18.2698
            27  C8y C    38.2909  -17.5699
            28  C8x C    38.2910  -16.1637
            29  C8x C    37.0786  -15.4636
            30  X   Cl   39.5027  -18.2696
            31  X   Cl   36.4000  -20.1600
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   19  24 1
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   22  29 1
            33   27  30 1
///
ENTRY       D01286                      Drug
NAME        Flutazolam (JAN/INN);
            Coreminal (TN)
FORMULA     C19H18ClFN2O3
EXACT_MASS  376.099
MOL_WEIGHT  376.8092
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            Product: D01286<JP>
EFFICACY    Antianxiety, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 27060-91-9
            PubChem: 7848349
            ChEBI: 31628
            LigandBox: D01286
            NIKKAJI: J3.166F
ATOM        26
            1   C1z C    17.9931  -13.2478
            2   C8y C    17.1504  -12.1374
            3   C8y C    17.4859  -10.7797
            4   N1y N    18.7477  -10.2011
            5   N1y N    19.3999  -13.2030
            6   C5x C    20.0022  -10.8239
            7   C1x C    20.2889  -12.1936
            8   C8x C    16.4780   -9.8106
            9   C8x C    15.1351  -10.1989
            10  C8y C    14.7997  -11.5567
            11  C8x C    15.8075  -12.5255
            12  O5x O    21.0471   -9.8888
            13  X   Cl   13.4339  -11.9514
            14  C1b C    18.7695   -8.8253
            15  C1b C    19.9878   -8.1473
            16  O1a O    20.0098   -6.7200
            17  O2x O    17.6010  -14.5996
            18  C1x C    18.7654  -15.3903
            19  C1x C    19.8772  -14.5271
            20  C8y C    16.2907  -13.9478
            21  C8x C    15.0782  -13.2478
            22  C8x C    13.8658  -13.9478
            23  C8x C    13.8658  -15.3478
            24  C8x C    15.0782  -16.0478
            25  C8y C    16.2907  -15.3478
            26  X   F    17.5096  -16.0517
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21    5  19 1
            22    1  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   25  26 1
///
ENTRY       D01287                      Drug
NAME        Levobupivacaine hydrochloride (JAN/USAN);
            Chirocaine (TN)
FORMULA     C18H28N2O. HCl
EXACT_MASS  324.1968
MOL_WEIGHT  324.8887
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1214
            ATC code: N01BB10
            Chemical structure group: DG00807
            Product (DG00807): D01287<JP>
EFFICACY    Anesthetic (local), Analgesic
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 27262-48-2
            PubChem: 7848350
            ChEBI: 31772
            LigandBox: D01287
ATOM        22
            1   C1y C    26.0358  -18.8835
            2   N1y N    26.0184  -20.2817
            3   C5a C    24.8241  -18.1727
            4   C1x C    27.2477  -18.1843
            5   C1x C    27.2301  -20.9866
            6   C1b C    24.8008  -20.9692
            7   N1b N    23.6122  -18.8661
            8   O5a O    24.8357  -16.7687
            9   C1x C    28.4535  -18.8951
            10  C1x C    28.4478  -20.2991
            11  C1b C    23.6005  -20.2701
            12  C8y C    22.4004  -18.1553
            13  C1b C    22.3888  -20.9633
            14  C8y C    21.1828  -18.8485
            15  C8y C    22.4121  -16.7511
            16  C1a C    22.3888  -22.3558
            17  C8x C    19.9768  -18.1377
            18  C1a C    21.1828  -20.2409
            19  C8x C    21.2002  -16.0462
            20  C1a C    23.3966  -15.7433
            21  C8x C    19.9768  -16.7395
            22  X   Cl   31.4327  -19.6720
BOND        22
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   17  21 1
            21    9  10 1
            22   19  21 2
///
ENTRY       D01288                      Drug
NAME        Dimefline hydrochloride (JAN/USAN);
            Remeflin (TN)
FORMULA     C20H21NO3. HCl
EXACT_MASS  359.1288
MOL_WEIGHT  359.8466
REMARK      Same as: C12717
            ATC code: R07AB08
            Chemical structure group: DG01121
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 2740-04-7
            PubChem: 7848351
            ChEBI: 31495
            LigandBox: D01288
            NIKKAJI: J310.934H
ATOM        25
            1   C8y C    17.1769  -17.3772
            2   C8x C    17.1769  -18.7776
            3   C8x C    18.3927  -19.4779
            4   C8y C    18.3927  -16.6769
            5   C8y C    19.6013  -17.3772
            6   C8y C    19.5954  -18.7776
            7   C8y C    20.8052  -19.4830
            8   C8y C    22.0210  -18.7880
            9   C8y C    22.0269  -17.3875
            10  O2x O    20.8171  -16.6820
            11  C8y C    23.2427  -16.6924
            12  C8x C    24.4490  -17.4011
            13  C8x C    25.6648  -16.7061
            14  C8x C    25.6707  -15.3057
            15  C8x C    24.4609  -14.6002
            16  C8x C    23.2451  -15.2953
            17  O5x O    20.7993  -20.8834
            18  C1a C    23.2308  -19.4933
            19  C1b C    18.3944  -15.2765
            20  N1c N    19.6081  -14.5778
            21  C1a C    19.6100  -13.1773
            22  C1a C    20.8202  -15.2795
            23  O2a O    15.9643  -16.6763
            24  C1a C    14.7513  -17.3758
            25  X   Cl   28.7414  -17.7379
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    5   4 2
            11    7  17 2
            12    5   6 1
            13    8  18 1
            14    6   7 1
            15    4  19 1
            16    7   8 1
            17   19  20 1
            18    8   9 2
            19   20  21 1
            20    9  10 1
            21   20  22 1
            22   10   5 1
            23    1  23 1
            24    4   1 1
            25   23  24 1
            26    9  11 1
///
ENTRY       D01289                      Drug
NAME        Suxibuzone (JAN/INN)
FORMULA     C24H26N2O6
EXACT_MASS  438.1791
MOL_WEIGHT  438.473
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      ATC code: M02AA22
EFFICACY    Anti-inflammatory
COMMENT     Pyrazolone derivative, Phenylbutazone type
INTERACTION  
DBLINKS     CAS: 27470-51-5
            PubChem: 7848352
            ChEBI: 32173
            LigandBox: D01289
            NIKKAJI: J10.731J
ATOM        32
            1   N1y N    13.1600  -21.9100
            2   N1y N    13.1600  -23.3100
            3   C5x C    14.4900  -23.7300
            4   C1z C    15.3300  -22.6100
            5   C5x C    14.4900  -21.4900
            6   C8y C    12.0400  -21.0700
            7   C8x C     9.5900  -19.6700
            8   C8x C     9.5900  -21.0700
            9   C8x C    10.7800  -21.7700
            10  C8x C    12.0400  -19.6700
            11  C8x C    10.7800  -18.9700
            12  C8y C    12.0400  -24.1500
            13  C8x C     9.5900  -24.1500
            14  C8x C     9.5900  -25.5500
            15  C8x C    10.7800  -26.2500
            16  C8x C    12.0400  -25.5500
            17  C8x C    10.7800  -23.4500
            18  O5x O    14.9180  -20.1570
            19  O5x O    14.9180  -25.0630
            20  C1b C    16.7300  -22.6100
            21  C1b C    15.9561  -23.8622
            22  C1b C    17.4300  -21.3976
            23  C1b C    18.8298  -21.3976
            24  C1a C    19.5203  -20.2020
            25  O7a O    17.3579  -23.8763
            26  C7a C    18.0435  -25.0918
            27  C1b C    19.4592  -25.0364
            28  O6a O    17.3786  -26.2830
            29  C1b C    20.1018  -23.8158
            30  C6a C    21.4895  -23.8314
            31  O6a O    22.2173  -22.6037
            32  O6a O    22.1625  -25.0279
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9   6 2
            10   10  11 2
            11    7  11 1
            12   10   6 1
            13    2  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  12 1
            18   13  17 1
            19   17  12 2
            20    5  18 2
            21    3  19 2
            22    4  20 1
            23    4  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   21  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D01290                      Drug
NAME        Nicergoline (JP18/USAN/INN);
            Sermion (TN)
FORMULA     C24H26BrN3O3
EXACT_MASS  483.1158
MOL_WEIGHT  484.3855
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
REMARK      Therapeutic category: 2190
            ATC code: C04AE02
            Chemical structure group: DG00283
            Product (DG00283): D01290<JP>
EFFICACY    Nootropic, Vasodilator, alpha1-Adrenergic receptor antagonist
COMMENT     Ergot alkaloid derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 27848-84-6
            PubChem: 7848353
            ChEBI: 31902
            LigandBox: D01290
            NIKKAJI: J22.054J
ATOM        31
            1   C8x C    19.1423  -18.2109
            2   C8x C    19.1353  -19.5858
            3   C8y C    20.3226  -20.2793
            4   C8x C    20.3364  -17.5294
            5   C8y C    21.5237  -18.2229
            6   C8y C    21.5097  -19.5921
            7   C8y C    22.6884  -20.2891
            8   C1x C    23.8812  -19.6166
            9   C1z C    22.7166  -17.5504
            10  C1y C    23.8919  -18.2496
            11  N1y N    25.1550  -17.5813
            12  C1x C    25.1026  -16.2138
            13  C1y C    23.9274  -15.5147
            14  C1x C    22.7343  -16.1832
            15  C1a C    26.2666  -18.2841
            16  C1b C    23.9452  -14.1400
            17  O7a O    25.1446  -13.4680
            18  C7a C    26.3264  -14.1708
            19  C8y C    27.5260  -13.4988
            20  O6a O    26.3085  -15.5457
            21  C8x C    28.7036  -14.2021
            22  C8y C    29.9030  -13.5302
            23  C8x C    29.9208  -12.1554
            24  N5x N    28.7392  -11.4526
            25  C8x C    27.5396  -12.1246
            26  X   Br   31.0848  -14.2331
            27  O2a O    21.5172  -16.8568
            28  C1a C    21.5182  -15.4819
            29  N4y N    20.3089  -21.6482
            30  C8x C    22.6768  -21.6620
            31  C1a C    19.3290  -22.6126
BOND        35
            1    11  15 1
            2     6   7 1
            3    13  16 1 #Up
            4     7   8 1
            5    16  17 1
            6     8  10 1
            7    17  18 1
            8     9   5 1
            9    18  19 1
            10    5   4 2
            11   18  20 2
            12    4   1 1
            13    1   2 2
            14    2   3 1
            15    3   6 2
            16   19  21 2
            17   21  22 1
            18   22  23 2
            19   23  24 1
            20   24  25 2
            21   25  19 1
            22    9  10 1
            23   22  26 1
            24   10  11 1
            25    9  27 1 #Down
            26   11  12 1
            27   27  28 1
            28   12  13 1
            29   13  14 1
            30    3  29 1
            31   14   9 1
            32    7  30 2
            33   29  30 1
            34    5   6 1
            35   29  31 1
///
ENTRY       D01291                      Drug
NAME        Nicomol (JP18/INN);
            Cholexamin (TN)
FORMULA     C34H32N4O9
EXACT_MASS  640.2169
MOL_WEIGHT  640.6393
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 2189
            Product: D01291<JP>
EFFICACY    Antihyperlipidemic, Vasodilator
COMMENT     Nicotinic acid derivative
INTERACTION  
DBLINKS     CAS: 27959-26-8
            PubChem: 7848354
            ChEBI: 31904
            LigandBox: D01291
            NIKKAJI: J3.482G
ATOM        47
            1   C1y C    25.0512  -18.4819
            2   C1z C    23.8359  -19.1779
            3   C1x C    23.9009  -20.5783
            4   C1x C    25.0412  -21.2828
            5   C1x C    26.2564  -20.5870
            6   C1z C    26.2615  -19.1866
            7   C1b C    27.4718  -19.8912
            8   C1b C    26.2666  -17.7861
            9   O7a O    28.6870  -19.1954
            10  O7a O    27.4820  -17.0903
            11  C7a C    27.4869  -15.6899
            12  C7a C    29.8974  -19.9000
            13  C8y C    31.1128  -19.2042
            14  O6a O    29.8923  -21.3005
            15  C8y C    28.7023  -14.9941
            16  O6a O    26.2768  -14.9853
            17  C1b C    23.8504  -17.7797
            18  C1b C    22.6222  -19.8766
            19  O7a O    22.7150  -17.0669
            20  O7a O    21.4102  -19.1749
            21  C7a C    22.6596  -15.6666
            22  C7a C    20.1967  -19.8735
            23  O6a O    23.8796  -14.9790
            24  C8y C    21.5240  -14.9539
            25  C8y C    18.9847  -19.1718
            26  O6a O    20.2648  -21.2740
            27  O1a O    25.0563  -17.0817
            28  C8x C    29.9099  -15.7016
            29  C8x C    31.1253  -15.0058
            30  C8x C    31.1303  -13.6054
            31  N5x N    29.9201  -12.9007
            32  C8x C    28.7047  -13.5965
            33  C8x C    32.3195  -19.9094
            34  N5x N    33.5349  -19.2136
            35  C8x C    33.5400  -17.8131
            36  C8x C    32.3297  -17.1085
            37  C8x C    31.1143  -17.8043
            38  C8x C    18.9908  -17.7775
            39  C8x C    17.7788  -17.0757
            40  C8x C    16.5652  -17.7746
            41  N5x N    16.5634  -19.1750
            42  C8x C    17.7754  -19.8766
            43  C8x C    21.4741  -13.5567
            44  N5x N    20.2685  -12.8439
            45  C8x C    19.0485  -13.5314
            46  C8x C    19.0339  -14.9318
            47  C8x C    20.2395  -15.6446
BOND        51
            1     5   6 1
            2    21  24 1
            3     9  12 1
            4    22  25 1
            5     6   1 1
            6    22  26 2
            7    12  13 1
            8     1  27 1
            9    12  14 2
            10    6   7 1
            11   11  15 1
            12    1   2 1
            13   15  28 2
            14   28  29 1
            15   29  30 2
            16   30  31 1
            17   31  32 2
            18   32  15 1
            19   11  16 2
            20    6   8 1
            21    2  17 1
            22    2   3 1
            23    2  18 1
            24   13  33 2
            25   33  34 1
            26   34  35 2
            27   35  36 1
            28   36  37 2
            29   37  13 1
            30    7   9 1
            31   17  19 1
            32    3   4 1
            33   18  20 1
            34    8  10 1
            35   25  38 2
            36   38  39 1
            37   39  40 2
            38   40  41 1
            39   41  42 2
            40   42  25 1
            41   19  21 1
            42    4   5 1
            43   20  22 1
            44   10  11 1
            45   21  23 2
            46   24  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   47  24 1
///
ENTRY       D01292                      Drug
NAME        Medazepam (JP18/INN);
            Pamnace (TN)
FORMULA     C16H15ClN2
EXACT_MASS  270.0924
MOL_WEIGHT  270.7567
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            ATC code: N05BA03
            Chemical structure group: DG00909
            Product (DG00909): D01292<JP>
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 2898-12-6
            PubChem: 7848355
            ChEBI: 31807
            LigandBox: D01292
            NIKKAJI: J2.167I
ATOM        19
            1   C2y C    19.9434  -14.3594
            2   C8y C    19.1013  -13.2498
            3   C8y C    19.4365  -11.8930
            4   N1y N    20.6975  -11.3149
            5   N2x N    21.3492  -14.3846
            6   C1x C    21.9511  -11.9372
            7   C1x C    22.2376  -13.3059
            8   C8x C    18.4294  -10.9246
            9   C8x C    17.0874  -11.3127
            10  C8y C    16.7522  -12.6695
            11  C8x C    17.7593  -13.6376
            12  X   Cl   15.3874  -13.0639
            13  C8y C    19.3089  -15.6091
            14  C8x C    17.9073  -15.6091
            15  C8x C    17.2073  -16.8216
            16  C8x C    17.9073  -18.0340
            17  C8x C    19.3089  -18.0340
            18  C8x C    20.0089  -16.8216
            19  C1a C    20.7192   -9.9400
BOND        21
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    4  19 1
///
ENTRY       D01293                      Drug
NAME        Ethyl loflazepate (JP18/INN);
            Meilax (TN)
FORMULA     C18H14ClFN2O3
EXACT_MASS  360.0677
MOL_WEIGHT  360.7668
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1124
            ATC code: N05BA18
            Product: D01293<JP>
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 29177-84-2
            PubChem: 7848356
            ChEBI: 31573
            LigandBox: D01293
            NIKKAJI: J21.650J
ATOM        25
            1   C2y C    19.3834  -15.4794
            2   C8y C    18.5413  -14.3698
            3   C8y C    18.8765  -13.0130
            4   N1x N    20.1375  -12.4349
            5   N2x N    20.7892  -15.5046
            6   C5x C    21.3911  -13.0572
            7   C1y C    21.6776  -14.4259
            8   C8x C    17.8694  -12.0446
            9   C8x C    16.5274  -12.4327
            10  C8y C    16.1922  -13.7895
            11  C8x C    17.1993  -14.7576
            12  X   Cl   14.8274  -14.1839
            13  C8y C    18.7489  -16.7291
            14  C8x C    17.3473  -16.7291
            15  C8x C    16.6473  -17.9416
            16  C8x C    17.3473  -19.1540
            17  C8x C    18.7489  -19.1540
            18  C8y C    19.4489  -17.9416
            19  X   F    20.8598  -17.9417
            20  C7a C    22.8901  -15.1259
            21  O7a O    24.1025  -14.4259
            22  O5x O    22.5003  -12.1995
            23  O6a O    22.8901  -16.5200
            24  C1b C    25.2954  -15.1148
            25  C1a C    26.4865  -14.4271
BOND        27
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22    7  20 1
            23   20  21 1
            24    6  22 2
            25   20  23 2
            26   21  24 1
            27   24  25 1
///
ENTRY       D01294                      Drug
NAME        Ethynodiol diacetate (JAN/USP)
FORMULA     C24H32O4
EXACT_MASS  384.2301
MOL_WEIGHT  384.5085
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C12724
            ATC code: G03DC06
            Chemical structure group: DG00470
            Product (mixture): D04460<US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Ethynodiol is called Etynodiol in INN.
            Progestin, estrene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 297-76-7
            PubChem: 7848357
            ChEBI: 31580
            LigandBox: D01294
            NIKKAJI: J5.459C
ATOM        28
            1   C1z C    25.9821  -16.3855
            2   C1z C    24.8055  -17.0671
            3   C1x C    27.1588  -17.0729
            4   C3b C    27.1645  -15.6981
            5   O7a O    25.9704  -15.0167
            6   C1y C    24.8055  -18.4243
            7   C1x C    23.6288  -16.3798
            8   C1a C    24.7996  -15.6807
            9   C1x C    27.1529  -18.4302
            10  C1y C    23.6230  -19.1059
            11  C1x C    22.4463  -17.0612
            12  C1y C    22.4406  -18.4243
            13  C1x C    23.6288  -20.4689
            14  C1y C    21.2638  -19.1059
            15  C1x C    22.4463  -21.1563
            16  C2y C    21.2638  -20.4747
            17  C1x C    20.0813  -18.4243
            18  C2x C    20.0813  -21.1563
            19  C1x C    18.8989  -19.1059
            20  C1y C    18.8989  -20.4747
            21  O7a O    17.6922  -21.1720
            22  C7a C    16.4851  -20.4755
            23  C1a C    15.2785  -21.1728
            24  O6a O    16.4846  -19.0819
            25  C3a C    28.3656  -14.9939
            26  C7a C    25.9584  -13.6214
            27  C1a C    27.1593  -12.9141
            28  O6a O    24.7455  -12.9350
BOND        31
            1    10  12 1
            2    10  13 1
            3    12  14 1
            4    13  15 1
            5    14  16 1
            6    14  17 1
            7    16  18 2
            8    17  19 1
            9    18  20 1
            10    6   9 1
            11   11  12 1
            12   15  16 1
            13   19  20 1
            14    1   2 1
            15    1   3 1
            16    1   4 1 #Down
            17   20  21 1 #Up
            18    1   5 1 #Up
            19   21  22 1
            20    2   6 1
            21   22  23 1
            22    2   7 1
            23   22  24 2
            24    2   8 1 #Up
            25    4  25 3
            26    3   9 1
            27    5  26 1
            28    6  10 1
            29   26  27 1
            30    7  11 1
            31   26  28 2
///
ENTRY       D01295                      Drug
NAME        Cinnarizine (JAN/USAN/INN)
FORMULA     C26H28N2
EXACT_MASS  368.2252
MOL_WEIGHT  368.5139
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N07CA02
            Chemical structure group: DG01005
EFFICACY    Anti-emetic, Antivertigo, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 298-57-7
            PubChem: 7848358
            ChEBI: 31403
            PDB-CCD: N90
            LigandBox: D01295
            NIKKAJI: J2.572K
ATOM        28
            1   C8x C     7.7700  -17.9900
            2   C8x C     7.7700  -19.3900
            3   C8x C     8.9824  -20.0900
            4   C8x C    10.1949  -19.3900
            5   C8y C    10.1949  -17.9900
            6   C8x C     8.9824  -17.2900
            7   C8x C    12.6197  -19.3900
            8   C8y C    12.6197  -17.9900
            9   C1c C    11.4073  -17.2900
            10  C8x C    13.8322  -20.0900
            11  C8x C    15.0446  -19.3900
            12  C8x C    15.0446  -17.9900
            13  C8x C    13.8322  -17.2900
            14  N1y N    11.4073  -15.8900
            15  C1x C    12.6218  -15.1888
            16  C1x C    12.6218  -13.7888
            17  N1y N    11.4093  -13.0888
            18  C1x C    10.1949  -13.7900
            19  C1x C    10.1949  -15.1900
            20  C1b C    11.4093  -11.6900
            21  C2b C    12.6223  -10.9897
            22  C2b C    13.8180  -11.6802
            23  C8y C    15.0052  -10.9949
            24  C8x C    16.1965  -11.6829
            25  C8x C    17.4091  -10.9830
            26  C8x C    17.4092   -9.5830
            27  C8x C    16.2179   -8.8950
            28  C8x C    15.0054   -9.5949
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D01296                      Drug
NAME        Methylphenidate hydrochloride (JAN/USP);
            Concerta (TN);
            Metadate (TN);
            Quillivant xr (TN);
            Ritalin (TN)
FORMULA     C14H19NO2. HCl
EXACT_MASS  269.1183
MOL_WEIGHT  269.7671
CLASS       Neuropsychiatric agent
             DG01971  Agents for narcolepsy
REMARK      Therapeutic category: 1179
            ATC code: N06BA04
            Chemical structure group: DG00969
            Product (DG00969): D04999<US> D01296<JP/US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
            Narcolepsy [DS:H01293]
COMMENT     piperidine derivative
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 298-59-9
            PubChem: 7848359
            ChEBI: 31836
            LigandBox: D01296
            NIKKAJI: J252.851G
ATOM        18
            1   C1c C    24.3131  -18.3693
            2   C8y C    24.3014  -19.7673
            3   C1y C    23.1133  -17.6530
            4   C7a C    25.5364  -17.6763
            5   C8x C    23.0840  -20.4546
            6   C8x C    25.5072  -20.4779
            7   C1x C    21.8959  -18.3403
            8   N1x N    23.1307  -16.2550
            9   O7a O    25.5538  -16.2783
            10  O6a O    26.7421  -18.3926
            11  C8x C    23.0724  -21.8583
            12  C8x C    25.4898  -21.8759
            13  C1x C    20.6902  -17.6296
            14  C1x C    21.9249  -15.5385
            15  C1a C    26.7712  -15.5910
            16  C8x C    24.2665  -22.5689
            17  C1x C    20.7018  -16.2258
            18  X   Cl   30.7573  -18.5477
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 2
            16   13  17 1
            17   12  16 1
            18   14  17 1
///
ENTRY       D01297                      Drug
NAME        Pirenzepine hydrochloride (USAN)
FORMULA     C19H21N5O2. 2HCl
EXACT_MASS  423.1229
MOL_WEIGHT  424.3242
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      ATC code: A02BX03
            Chemical structure group: DG00026
            Product (DG00026): D05276<JP>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
COMMENT     Tricyclic compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 29868-97-1
            PubChem: 7848360
            ChEBI: 32014
            LigandBox: D01297
            NIKKAJI: J259.362I
ATOM        28
            1   X   Cl   36.4585  -18.1487
            2   C5x C    29.0500  -23.2400
            3   C8y C    28.2100  -22.1200
            4   C8y C    28.5600  -20.7900
            5   N1y N    29.8200  -20.2300
            6   N1x N    30.4500  -23.2400
            7   C8y C    31.0800  -20.8600
            8   C8y C    31.3600  -22.1900
            9   C8x C    27.5100  -19.8100
            10  C8x C    26.1800  -20.2300
            11  C8x C    25.8300  -21.5600
            12  C8x C    26.8800  -22.5400
            13  C8x C    32.6900  -22.6100
            14  C8x C    33.7400  -21.7000
            15  C8x C    33.4600  -20.3000
            16  N5x N    32.1300  -19.8800
            17  O5x O    28.4200  -24.5000
            18  C5a C    29.8200  -18.8300
            19  C1b C    31.0100  -18.1300
            20  O5a O    28.6300  -18.1300
            21  N1y N    31.0100  -16.7300
            22  C1x C    32.2700  -16.0300
            23  C1x C    32.2700  -14.6300
            24  N1y N    31.0100  -13.9300
            25  C1x C    29.8200  -14.6300
            26  C1x C    29.8200  -16.0300
            27  C1a C    31.0100  -12.5300
            28  X   Cl   36.4585  -18.1487
BOND        29
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    8  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    7  16 2
            18    2  17 2
            19    5  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   24  27 1
BRACKET     1    34.7900  -19.1800   34.7900  -17.0100
            1    37.3100  -17.0100   37.3100  -19.1800
            1  2
  ORIGINAL  1    1
  REPEAT    1   28
///
ENTRY       D01298                      Drug
NAME        Potassium gluconate (JAN/USP);
            Gluconsan-K (TN)
FORMULA     C6H11O7. K
EXACT_MASS  234.0142
MOL_WEIGHT  234.2456
CLASS       Gastrointestinal agent
             DG02017  Potassium
REMARK      Therapeutic category: 3229
            ATC code: A12BA05
            Product: D01298<JP>
EFFICACY    Supplement (potassium)
INTERACTION  
DBLINKS     CAS: 299-27-4
            PubChem: 7848361
            ChEBI: 32032
            LigandBox: D01298
            NIKKAJI: J5.466F
ATOM        14
            1   O6a O    26.3100  -15.8301 #-
            2   C6a C    25.0994  -16.5309
            3   C1c C    23.8889  -15.8301
            4   C1c C    22.6783  -16.5309
            5   C1c C    21.4678  -15.8301
            6   C1c C    20.2572  -16.5309
            7   C1b C    19.0467  -15.8301
            8   O1a O    17.8361  -16.5309
            9   O6a O    25.0994  -17.9326
            10  O1a O    23.8889  -14.4284
            11  O1a O    22.6783  -17.9326
            12  O1a O    21.4678  -14.4284
            13  O1a O    20.2572  -17.9326
            14  Z   K    28.6957  -15.8654 #+
BOND        12
            1     6   7 1
            2     7   8 1
            3     3   4 1
            4     2   9 2
            5     1   2 1
            6     3  10 1 #Up
            7     4   5 1
            8     4  11 1 #Up
            9     5  12 1 #Up
            10    5   6 1
            11    6  13 1 #Down
            12    2   3 1
///
ENTRY       D01299                      Drug
NAME        Chlormadinone acetate (JP18/USAN);
            Lutoral (TN)
FORMULA     C23H29ClO4
EXACT_MASS  404.1754
MOL_WEIGHT  404.927
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
            Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C12729
            Therapeutic category: 2478
            ATC code: G03DB06
            Chemical structure group: DG00469
            Product (DG00469): D01299<JP>
EFFICACY    Menstruation disorder agent, Prostatic hyperplasia treatment, Progesterone receptor agonist, Androgen receptor antagonist
COMMENT     Progestin, Pregnadien derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 302-22-7
            PubChem: 7848362
            ChEBI: 31394
            LigandBox: D01299
            NIKKAJI: J5.478J
ATOM        28
            1   C1z C    34.0635  -15.4455
            2   C1z C    32.8751  -16.1154
            3   C1x C    35.2406  -16.1271
            4   O7a O    35.2406  -14.7520
            5   C5a C    34.1921  -14.0704
            6   C1y C    32.9334  -17.4848
            7   C1x C    31.7039  -15.4279
            8   C1x C    35.2290  -17.4964
            9   C7a C    36.4293  -15.4338
            10  C1a C    32.9918  -13.3769
            11  O5a O    35.3749  -13.3712
            12  C1y C    31.6806  -18.1664
            13  C1x C    30.5094  -16.0980
            14  C1a C    37.6120  -14.7463
            15  O6a O    36.4235  -16.8089
            16  C1y C    30.4978  -17.4672
            17  C2x C    31.6806  -19.5357
            18  C1z C    29.3091  -18.1490
            19  C2y C    30.4861  -20.2174
            20  C2y C    29.3034  -19.5241
            21  C1x C    28.1265  -17.4615
            22  C1a C    29.2977  -16.7797
            23  X   Cl   30.5445  -21.5867
            24  C2x C    28.1265  -20.2174
            25  C1x C    26.9320  -18.1490
            26  C5x C    26.9320  -19.5241
            27  O5x O    25.7433  -20.2057
            28  C1a C    32.8751  -14.7154
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 2
            15   12  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   24  26 1
            26   26  27 2
            27    6   8 1
            28   13  16 1
            29   19  20 1
            30   25  26 1
            31    2  28 1 #Up
///
ENTRY       D01300                      Drug
NAME        Clinofibrate (JP18/INN);
            Lipoclin (TN)
FORMULA     C28H36O6
EXACT_MASS  468.2512
MOL_WEIGHT  468.5818
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 30299-08-2
            PubChem: 7848363
            ChEBI: 31412
            LigandBox: D01300
            NIKKAJI: J3.174G
ATOM        34
            1   C8x C    22.3300   -8.9600
            2   C8y C    22.3300   -7.5600
            3   C8x C    23.5900   -6.8600
            4   C8x C    24.7800   -7.5600
            5   C8y C    24.7800   -8.9600
            6   C8x C    23.5900   -9.6600
            7   C8x C    27.2300   -7.5600
            8   C8y C    27.2300   -8.9600
            9   C1z C    26.0400   -9.6600
            10  C8x C    28.4200   -6.8600
            11  C8y C    29.6800   -7.5600
            12  C8x C    29.6800   -8.9600
            13  C8x C    28.4200   -9.6600
            14  C1x C    27.2300  -10.3600
            15  C1x C    27.2300  -11.7600
            16  C1x C    26.0400  -12.4600
            17  C1x C    24.7800  -11.7600
            18  C1x C    24.7800  -10.3600
            19  O2a O    21.1400   -6.8600
            20  C1d C    19.9500   -7.5600
            21  O2a O    30.8700   -6.8600
            22  C1d C    32.0600   -7.5600
            23  C6a C    18.7600   -6.8600
            24  O6a O    17.5700   -7.5600
            25  C6a C    33.2500   -6.8600
            26  O6a O    18.7600   -5.4600
            27  O6a O    34.4400   -7.5600
            28  O6a O    33.2500   -5.4600
            29  C1a C    21.1400   -8.2600
            30  C1b C    18.7600   -8.2600
            31  C1b C    33.3200   -8.2600
            32  C1a C    33.3200   -9.6600
            33  C1a C    30.8700   -8.2600
            34  C1a C    18.6900   -9.6600
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    9  18 1
            21    2  19 1
            22   19  20 1
            23   11  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   22  25 1
            28   23  26 2
            29   25  27 1
            30   25  28 2
            31   20  29 1
            32   20  30 1
            33   22  31 1
            34   31  32 1
            35   22  33 1
            36   30  34 1
///
ENTRY       D01301                      Drug
NAME        Methenolone enanthate (USAN);
            Metenolone enanthate (JP18);
            Primobolan depot (TN)
FORMULA     C27H42O3
EXACT_MASS  414.3134
MOL_WEIGHT  414.6206
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AA04
            Chemical structure group: DG00140
            Product (DG00140): D01375<JP>
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 303-42-4
            PubChem: 7848364
            ChEBI: 31826
            LigandBox: D01301
            NIKKAJI: J5.489E
ATOM        30
            1   C2x C    18.5399  -20.7494
            2   C5x C    18.5399  -22.1244
            3   C1x C    19.7335  -22.8119
            4   C2y C    19.7335  -20.0619
            5   C1z C    20.9202  -20.7494
            6   C1y C    20.9144  -22.1244
            7   C1x C    22.1022  -22.8169
            8   C1x C    23.2959  -22.1346
            9   C1y C    22.1139  -20.0669
            10  C1y C    23.2959  -20.7624
            11  C1x C    23.3184  -18.0196
            12  C1x C    22.1252  -18.6956
            13  C1z C    24.5005  -18.7151
            14  C1y C    24.4839  -20.0823
            15  C1x C    26.8520  -20.1109
            16  C1x C    26.8685  -18.7438
            17  C1y C    25.6929  -18.0458
            18  C1a C    20.9079  -19.3745
            19  C1a C    24.4912  -17.3396
            20  O7a O    25.6857  -16.6661
            21  O5x O    17.3494  -22.8124
            22  C1a C    19.7352  -18.6870
            23  C7a C    26.8729  -15.9725
            24  O6a O    26.8659  -14.5975
            25  C1b C    28.0672  -16.6538
            26  C1b C    29.2545  -15.9603
            27  C1b C    30.4487  -16.6416
            28  C1b C    31.6360  -15.9480
            29  C1b C    32.8303  -16.6293
            30  C1a C    34.0175  -15.9358
BOND        33
            1    15  16 1
            2    16  17 1
            3    17  13 1
            4    14  15 1
            5     8  10 1
            6     5  18 1 #Up
            7     9   5 1
            8    13  19 1 #Up
            9     5   4 1
            10   17  20 1 #Up
            11    4   1 2
            12    1   2 1
            13    9  10 1
            14    2  21 2
            15   10  14 1
            16    4  22 1
            17   13  11 1
            18   11  12 1
            19   20  23 1
            20   12   9 1
            21   23  24 2
            22    2   3 1
            23   23  25 1
            24    3   6 1
            25   25  26 1
            26    5   6 1
            27   26  27 1
            28    6   7 1
            29   27  28 1
            30    7   8 1
            31   28  29 1
            32   13  14 1
            33   29  30 1
///
ENTRY       D01302                      Drug
NAME        Hydralazine hydrochloride (JP18/USP);
            Apresoline (TN)
FORMULA     C8H8N4. HCl
EXACT_MASS  196.0516
MOL_WEIGHT  196.6369
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
             DG02046  Hydrazinophthalazine derivative
            Metabolizing enzyme substrate
             DG02928  NAT substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 2142
            ATC code: C02DB02
            Chemical structure group: DG00261
            Product (DG00261): D01302<JP/US>
            Product (mixture): D10209<US>
EFFICACY    Antihypertensive
  DISEASE   Essential hypertension [DS:H01633]
COMMENT     Hydrazinophthalazine derivative
METABOLISM  Enzyme: NAT [HSA:9 10]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 304-20-1
            PubChem: 7848365
            ChEBI: 31672
            LigandBox: D01302
            NIKKAJI: J257.318K
ATOM        13
            1   C8x C    19.0523  -16.4104
            2   C8x C    19.0523  -17.8110
            3   C8x C    20.2682  -18.5113
            4   C8x C    20.2682  -15.7101
            5   C8y C    21.4769  -16.4104
            6   C8y C    21.4710  -17.8110
            7   C8x C    22.6809  -18.5163
            8   N5x N    23.8968  -17.8213
            9   N5x N    23.9027  -16.4208
            10  C8y C    22.6928  -15.7154
            11  N1b N    22.6987  -14.3148
            12  N1a N    23.9148  -13.6196
            13  X   Cl   28.1844  -16.5518
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10   5 1
            11    4   1 1
            12   10  11 1
            13   11  12 1
///
ENTRY       D01303                      Drug
NAME        Flunarizine hydrochloride (JAN/USAN)
FORMULA     C26H26F2N2. 2HCl
EXACT_MASS  476.1598
MOL_WEIGHT  477.4167
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N07CA03
            Chemical structure group: DG01006
EFFICACY    Antivertigo, Vasodilator, Calcium antagonist
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 30484-77-6
            PubChem: 7848366
            ChEBI: 31621
            LigandBox: D01303
            NIKKAJI: J290.434I
ATOM        32
            1   C1c C    32.9047  -20.4996
            2   C8y C    31.6903  -21.1975
            3   C8y C    34.1164  -21.2023
            4   C8x C    30.4848  -20.4979
            5   C8x C    29.2704  -21.1960
            6   C8y C    29.2677  -22.5966
            7   C8x C    30.4794  -23.2991
            8   C8x C    31.6936  -22.6012
            9   C8x C    34.1060  -22.6017
            10  C8x C    35.3177  -23.3044
            11  C8y C    36.5320  -22.6066
            12  C8x C    36.5349  -21.2060
            13  C8x C    35.3231  -20.5033
            14  X   F    28.0533  -23.2944
            15  X   F    37.7437  -23.3093
            16  N1y N    32.9074  -19.0988
            17  C1x C    34.1218  -18.4009
            18  C1x C    34.1245  -17.0003
            19  N1y N    32.9130  -16.2976
            20  C1x C    31.6987  -16.9954
            21  C1x C    31.6959  -18.3960
            22  C1b C    32.9158  -14.8970
            23  C2b C    34.1301  -14.1989
            24  C2b C    35.3684  -14.9170
            25  C8y C    36.5712  -14.2255
            26  C8x C    37.7523  -14.9103
            27  C8x C    38.9660  -14.2126
            28  C8x C    38.9686  -12.8126
            29  C8x C    37.7876  -12.1278
            30  C8x C    36.5739  -12.8255
            31  X   Cl   38.3236  -17.8908
            32  X   Cl   38.3236  -17.8908
BOND        33
            1    16  17 1
            2    17  18 1
            3    18  19 1
            4    19  20 1
            5    20  21 1
            6    21  16 1
            7     1   2 1
            8    19  22 1
            9     1   3 1
            10    3   9 2
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13   3 1
            16    2   4 2
            17    6  14 1
            18   22  23 1
            19    4   5 1
            20   11  15 1
            21    5   6 2
            22    1  16 1
            23    6   7 1
            24    7   8 2
            25    8   2 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
BRACKET     1    36.7500  -18.6200   36.7500  -17.2200
            1    39.1300  -17.2200   39.1300  -18.6200
            1  2
  ORIGINAL  1   31
  REPEAT    1   32
///
ENTRY       D01304                      Drug
NAME        Amezinium metilsulfate (JAN);
            Risumic (TN)
FORMULA     C11H12N3O. CH3SO4
EXACT_MASS  313.0732
MOL_WEIGHT  313.3296
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
REMARK      Therapeutic category: 2190
            ATC code: C01CA25
            Product: D01304<JP>
EFFICACY    Antihypotensive, Noradrenaline reuptake inhibitor
COMMENT     Pyridazine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 30578-37-1
            PubChem: 7848367
            ChEBI: 31201
            LigandBox: D01304
            NIKKAJI: J290.436E
ATOM        21
            1   C8x C    19.2675  -15.5914
            2   C8y C    19.2675  -16.9909
            3   C8x C    20.4825  -17.6907
            4   C8x C    21.6903  -16.9909
            5   C8x C    21.6903  -15.5914
            6   C8x C    20.4825  -14.8916
            7   N5y N    18.0558  -17.6914 #+
            8   C8y C    16.8462  -16.9886
            9   C8x C    15.6345  -17.6890
            10  C8y C    15.6353  -19.0886
            11  C8x C    16.8477  -19.7877
            12  N5x N    18.0593  -19.0874
            13  O2a O    16.8477  -15.3790
            14  N1a N    14.4236  -19.7890
            15  C1a C    18.0605  -14.6806
            16  S4a S    26.7406  -17.6792
            17  O2a O    25.3541  -17.6792
            18  O1d O    26.7347  -16.0588
            19  O1d O    26.7347  -19.0363
            20  O1d O    28.0275  -17.6792 #-
            21  C1a C    24.1726  -17.0006
BOND        21
            1     7   8 2
            2     8   9 1
            3     9  10 2
            4    10  11 1
            5    11  12 2
            6    12   7 1
            7     5   6 2
            8     8  13 1
            9     6   1 1
            10   10  14 1
            11   13  15 1
            12    2   7 1
            13    1   2 2
            14    2   3 1
            15    3   4 2
            16    4   5 1
            17   16  17 1
            18   16  18 2
            19   16  19 2
            20   16  20 1
            21   17  21 1
///
ENTRY       D01305                      Drug
NAME        Feprazone (JAN/INN)
FORMULA     C20H20N2O2
EXACT_MASS  320.1525
MOL_WEIGHT  320.385
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      ATC code: M01AX18 M02AA16
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 30748-29-9
            PubChem: 7848368
            ChEBI: 31603
            LigandBox: D01305
            NIKKAJI: J3.175E
ATOM        24
            1   C1y C    35.8009  -24.7547
            2   C1b C    37.1984  -24.7547
            3   C5x C    34.9624  -23.6367
            4   N1y N    33.6580  -24.0560
            5   N1y N    33.6580  -25.5001
            6   C5x C    34.9624  -25.9193
            7   C8x C    29.9781  -21.9597
            8   C8x C    29.9781  -23.3572
            9   C8x C    31.1892  -24.0560
            10  C8y C    32.4003  -23.3572
            11  C8x C    32.4003  -21.9597
            12  C8x C    31.1892  -21.2610
            13  C8x C    29.9781  -26.1988
            14  C8x C    29.9781  -27.5963
            15  C8x C    31.1892  -28.2950
            16  C8x C    32.4003  -27.5963
            17  C8y C    32.4003  -26.1988
            18  C8x C    31.1892  -25.5001
            19  C2b C    37.8971  -23.5436
            20  C2c C    39.2946  -23.5436
            21  C1a C    39.9933  -24.7547
            22  C1a C    39.9933  -22.3324
            23  O5x O    35.3816  -22.3324
            24  O5x O    35.3816  -27.2236
BOND        26
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17   5 1
            21    2  19 1
            22   19  20 2
            23   20  21 1
            24   20  22 1
            25    3  23 2
            26    6  24 2
///
ENTRY       D01306                      Drug
NAME        Troxipide (JP18/INN);
            Aplace (TN)
FORMULA     C15H22N2O4
EXACT_MASS  294.158
MOL_WEIGHT  294.3462
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            ATC code: A02BX11
            Product: D01306<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 30751-05-4
            PubChem: 7848369
            ChEBI: 32271
            LigandBox: D01306
            NIKKAJI: J22.622J
ATOM        21
            1   C8y C    21.6300  -16.4500
            2   C8x C    21.6300  -17.8500
            3   C8y C    20.4400  -18.5500
            4   C8y C    19.2500  -17.8500
            5   C8y C    19.2500  -16.4500
            6   C8x C    20.4400  -15.7500
            7   O2a O    17.9900  -15.7500
            8   C1a C    17.9900  -14.3500
            9   O2a O    17.9900  -18.5500
            10  C1a C    16.8000  -17.8500
            11  O2a O    20.4400  -19.9500
            12  C1a C    19.1800  -20.6500
            13  C5a C    22.8200  -15.7500
            14  O5a O    22.8200  -14.3500
            15  N1b N    24.0800  -16.4500
            16  C1y C    25.2700  -15.7500
            17  C1x C    25.2700  -14.3500
            18  N1x N    26.4600  -13.6500
            19  C1x C    27.7200  -14.3500
            20  C1x C    27.7200  -15.7500
            21  C1x C    26.4600  -16.4500
BOND        22
            1     4   5 1
            2     3  11 1
            3     5   6 2
            4    11  12 1
            5     6   1 1
            6     1  13 1
            7    13  14 2
            8     5   7 1
            9    13  15 1
            10    1   2 2
            11   15  16 1
            12    7   8 1
            13    2   3 1
            14    4   9 1
            15    3   4 2
            16    9  10 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  16 1
///
ENTRY       D01307                      Drug
NAME        Midodrine hydrochloride (JAN/USP);
            Pro-Amatine (TN)
FORMULA     C12H18N2O4. HCl
EXACT_MASS  290.1033
MOL_WEIGHT  290.7433
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 2160
            ATC code: C01CA17
            Chemical structure group: DG00224
            Product (DG00224): D01307<JP/US>
EFFICACY    Antihypotensive, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Active form of prodrug: Deglymidodrine [CPD:C21521]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 3092-17-9
            PubChem: 7848370
            ChEBI: 31847
            LigandBox: D01307
ATOM        19
            1   X   Cl   27.9649  -19.4803
            2   C8y C    17.4300  -16.0300
            3   C8x C    17.4300  -17.4300
            4   C8x C    18.6200  -18.1300
            5   C8y C    19.8800  -17.4300
            6   C8y C    19.8800  -16.0300
            7   C8x C    18.6200  -15.3300
            8   C1c C    21.0700  -15.3300
            9   C1b C    22.2600  -16.0300
            10  O1a O    21.0700  -13.9300
            11  N1b N    23.4500  -15.3300
            12  C5a C    24.7100  -16.0300
            13  C1b C    25.9000  -15.3300
            14  N1a N    27.0900  -16.0300
            15  O5a O    24.7100  -17.4300
            16  O2a O    16.1700  -15.3300
            17  C1a C    14.9800  -16.0300
            18  O2a O    21.0700  -18.1300
            19  C1a C    21.0700  -19.5300
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 2
            15    2  16 1
            16   16  17 1
            17    5  18 1
            18   18  19 1
///
ENTRY       D01308                      Drug
NAME        Halcinonide (JAN/USP/INN);
            Halog (TN)
FORMULA     C24H32ClFO5
EXACT_MASS  454.1922
MOL_WEIGHT  454.9593
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
REMARK      ATC code: D07AD02
            Product: D01308<US>
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 3093-35-4
            PubChem: 7848371
            ChEBI: 31663
            LigandBox: D01308
            NIKKAJI: J3.398G
ATOM        31
            1   C1x C    18.9000  -29.3300
            2   C5x C    18.9000  -30.7300
            3   C2x C    20.0900  -31.4300
            4   C2y C    21.2800  -30.7300
            5   C1z C    21.2800  -29.3300
            6   C1x C    20.0900  -28.7000
            7   C1x C    22.4700  -31.4300
            8   C1x C    23.7300  -30.7300
            9   C1y C    23.7300  -29.3300
            10  C1z C    22.4700  -28.7000
            11  C1y C    24.9200  -28.7000
            12  C1z C    24.9200  -27.3000
            13  C1x C    23.7300  -26.6000
            14  C1y C    22.4700  -27.3000
            15  C1a C    21.2800  -28.0000
            16  O1a O    21.2800  -26.6000
            17  C1a C    24.9200  -25.9000
            18  X   F    22.4700  -30.0300
            19  O5x O    17.7100  -31.4300
            20  C1x C    27.3449  -28.7000
            21  C1y C    27.3449  -27.3000
            22  C1z C    26.1324  -26.6000
            23  C5a C    26.1324  -25.0602
            24  C1b C    24.9032  -24.3503
            25  O5a O    27.3280  -24.3698
            26  X   Cl   23.6992  -25.0454
            27  O2x O    27.3279  -25.9096
            28  O2x O    28.6704  -26.7814
            29  C1z C    28.7279  -25.9096
            30  C1a C    28.7279  -24.5096
            31  C1a C    30.1279  -25.9096
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    5  15 1 #Up
            18   14  16 1 #Up
            19   12  17 1 #Up
            20   10  18 1 #Down
            21    2  19 2
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   22  27 1 #Down
            31   21  28 1 #Down
            32   27  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
///
ENTRY       D01309                      Drug
NAME        Doxifluridine (JP18/INN);
            Furtulon (TN)
FORMULA     C9H11FN2O5
EXACT_MASS  246.0652
MOL_WEIGHT  246.1924
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
REMARK      Same as: C12739
            Therapeutic category: 4223
            Product: D01309<JP>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Active form of prodrug: Fluorouracil [DR:D00584]
TARGET      TYMS [HSA:7298] [KO:K00560]
INTERACTION  
DBLINKS     CAS: 3094-09-5
            PubChem: 7848372
            ChEBI: 31521
            LigandBox: D01309
            NIKKAJI: J7.679A
ATOM        17
            1   C1y C    22.8703  -17.4990
            2   N4y N    24.5207  -16.9314
            3   O2x O    21.7034  -16.6238
            4   C1y C    22.4328  -18.8118
            5   C8y C    25.7785  -17.6293
            6   C8x C    24.4865  -15.5558
            7   C1y C    20.6094  -17.4261
            8   C1y C    21.0470  -18.8118
            9   O1a O    23.2350  -19.9058
            10  N4x N    26.9723  -16.9258
            11  O5x O    25.7354  -18.9679
            12  C8y C    25.7504  -14.8522
            13  O1a O    20.2448  -19.9058
            14  C8y C    26.9711  -15.4873
            15  O5x O    28.1650  -14.7838
            16  C1a C    19.2967  -17.0614
            17  X   F    25.7492  -13.4138
BOND        18
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1 #Down
            8     5  10 1
            9     5  11 2
            10    6  12 2
            11    8  13 1 #Down
            12   10  14 1
            13   14  15 2
            14    7   8 1
            15   12  14 1
            16    7  16 1 #Up
            17    1   2 1 #Up
            18   12  17 1
///
ENTRY       D01310                      Drug
NAME        Secobarbital sodium (JAN/USP);
            Seconal sodium (TN)
FORMULA     C12H17N2O3. Na
EXACT_MASS  260.1137
MOL_WEIGHT  260.2647
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1125
            ATC code: N05CA06
            Chemical structure group: DG00917
            Product (DG00917): D01310<JP>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 309-43-3
            PubChem: 7848373
            ChEBI: 32124
            LigandBox: D01310
            NIKKAJI: J5.656A
ATOM        18
            1   Z   Na   29.6499  -20.4862 #+
            2   C1z C    25.4921  -17.8486
            3   C5x C    25.4921  -19.2487
            4   C5x C    24.2767  -17.1486
            5   N1x N    23.0684  -17.8486
            6   C5x C    23.0684  -19.2487
            7   N1x N    24.2767  -19.9487 #-
            8   O5x O    21.8554  -19.9478
            9   O5x O    26.7043  -19.9494
            10  O5x O    24.2750  -15.7485
            11  C1b C    25.4850  -16.4485
            12  C2b C    26.6940  -15.7424
            13  C2a C    26.6801  -14.3414
            14  C1c C    26.8922  -17.8486
            15  C1b C    27.5922  -16.6362
            16  C1a C    27.5922  -19.0611
            17  C1b C    28.9923  -16.6362
            18  C1a C    29.6923  -15.4237
BOND        17
            1     3   9 2
            2     3   2 1
            3     4  10 2
            4     2   4 1
            5     2  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 1
            9    12  13 2
            10    6   7 1
            11    2  14 1
            12    7   3 1
            13   14  15 1
            14   14  16 1
            15    6   8 2
            16   15  17 1
            17   17  18 1
///
ENTRY       D01311                      Drug
NAME        Metrizamide (JAN/USAN/INN);
            Amipaque (TN)
FORMULA     C18H22I3N3O8
EXACT_MASS  788.8541
MOL_WEIGHT  789.096
REMARK      ATC code: V08AB01
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 31112-62-6
            PubChem: 7848374
            ChEBI: 31841
            LigandBox: D01311
            NIKKAJI: J3.488F
ATOM        32
            1   C8y C    23.5286  -16.1766
            2   C8y C    23.5286  -17.5769
            3   C8y C    24.7442  -18.2770
            4   C8y C    25.9527  -17.5769
            5   C8y C    25.9527  -16.1766
            6   C8y C    24.7442  -15.4765
            7   X   I    27.1658  -15.4774
            8   X   I    24.6759  -19.6772
            9   X   I    22.3163  -15.4758
            10  N1b N    24.6759  -14.0763
            11  C5a C    25.9594  -13.3777
            12  O5a O    25.9613  -11.9775
            13  C1a C    27.1713  -14.0793
            14  N1c N    27.1658  -18.2760
            15  C1a C    27.1669  -19.6762
            16  C5a C    28.3779  -17.5750
            17  C1a C    29.5910  -18.2743
            18  O5a O    28.3768  -16.1748
            19  C5a C    22.3163  -18.2775
            20  N1b N    21.1034  -17.5781
            21  O5a O    22.3171  -19.6777
            22  C1y C    19.8911  -18.2788
            23  C1y C    18.6823  -17.5760
            24  O2x O    17.4701  -18.2768
            25  C1y C    17.4708  -19.6770
            26  C1y C    18.6838  -20.3765
            27  C1y C    19.8960  -19.6759
            28  C1b C    16.2585  -20.3778
            29  O1a O    16.2593  -21.7781
            30  O1a O    18.6845  -21.7767
            31  O1a O    21.1101  -20.3734
            32  O1a O    18.6840  -16.1760
BOND        33
            1    14  16 1
            2     3   8 1
            3    16  17 1
            4     2   3 1
            5    16  18 2
            6     1   9 1
            7     2  19 1
            8     3   4 2
            9    19  20 1
            10    6  10 1
            11   19  21 2
            12    4   5 1
            13   22  20 1 #Down
            14   10  11 1
            15    5   6 2
            16   11  12 2
            17    6   1 1
            18   11  13 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  22 1
            25   25  28 1 #Up
            26    4  14 1
            27   28  29 1
            28    5   7 1
            29   26  30 1 #Down
            30   14  15 1
            31   27  31 1 #Up
            32    1   2 2
            33   23  32 1 #Either
///
ENTRY       D01312                      Drug
NAME        Iodoxamic acid (JAN/USAN/INN);
            Endobil (TN)
FORMULA     C26H26I6N2O10
EXACT_MASS  1287.5856
MOL_WEIGHT  1287.9189
REMARK      ATC code: V08AC01
            Chemical structure group: DG01180
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 31127-82-9
            PubChem: 7848375
            ChEBI: 31707
            LigandBox: D01312
            NIKKAJI: J20.349A
ATOM        44
            1   C8y C    16.3745  -12.6480
            2   C8x C    16.3745  -14.0494
            3   C8y C    17.5910  -14.7501
            4   C8y C    18.8004  -14.0494
            5   C8y C    18.8004  -12.6480
            6   C8y C    17.5910  -11.9474
            7   X   I    20.0146  -11.9484
            8   X   I    15.1613  -11.9469
            9   X   I    17.5929  -16.1514
            10  C6a C    17.5929  -10.5460
            11  O6a O    18.8074   -9.8469
            12  O6a O    16.3801   -9.8438
            13  N1b N    20.0146  -14.7492
            14  C5a C    21.2277  -14.0477
            15  C1b C    22.4419  -14.7473
            16  O5a O    21.2267  -12.6463
            17  C1b C    23.6548  -14.0458
            18  O2a O    24.8690  -14.7456
            19  C1b C    26.0777  -14.0424
            20  C1b C    27.2880  -14.7431
            21  C5a C    28.4982  -14.0424
            22  N1b N    29.7085  -14.7431
            23  C8y C    30.9187  -14.0424
            24  O5a O    28.4980  -12.6700
            25  C8y C    32.1600  -14.7567
            26  C8x C    33.3714  -14.0549
            27  C8y C    33.3694  -12.6549
            28  C8y C    32.1281  -11.9406
            29  C8y C    30.9166  -12.6424
            30  X   I    32.1624  -16.1696
            31  X   I    29.7326  -11.9614
            32  X   I    34.5895  -11.9480
            33  C6a C    32.1261  -10.5700
            34  O6a O    30.9156   -9.8734
            35  O6a O    33.3405   -9.8666
            36  C1b C    22.4419  -14.7473
            37  C1b C    23.6548  -14.0458
            38  O2a O    24.8690  -14.7456
            39  C1b C    22.4419  -14.7473
            40  C1b C    23.6548  -14.0458
            41  O2a O    24.8690  -14.7456
            42  C1b C    22.4419  -14.7473
            43  C1b C    23.6548  -14.0458
            44  O2a O    24.8690  -14.7456
BOND        45
            1    21  22 1
            2    10  11 1
            3    22  23 1
            4     5   6 2
            5    10  12 2
            6     6   1 1
            7     4  13 1
            8    13  14 1
            9     5   7 1
            10    1   2 2
            11   14  16 2
            12    1   8 1
            13    2   3 1
            14    3   9 1
            15    3   4 2
            16   19  20 1
            17    6  10 1
            18   20  21 1
            19    4   5 1
            20   21  24 2
            21   23  25 2
            22   25  26 1
            23   26  27 2
            24   27  28 1
            25   28  29 2
            26   23  29 1
            27   25  30 1
            28   29  31 1
            29   27  32 1
            30   28  33 1
            31   33  34 2
            32   33  35 1
            33   14  15 1
            34   15  17 1
            35   17  18 1
            36   18  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  19 1
BRACKET     1    22.4000  -15.8900   22.4000  -13.7200
            1    25.1300  -13.7200   25.1300  -15.8900
            1  4
  ORIGINAL  1   15  17  18
  REPEAT    1   36  37  38  39  40  41  42  43  44
///
ENTRY       D01313                      Drug
NAME        Iobenzamic acid (JAN/USAN/INN);
            Osbil (TN)
FORMULA     C16H13I3N2O3
EXACT_MASS  661.806
MOL_WEIGHT  661.9994
REMARK      ATC code: V08AC05
EFFICACY    Diagnostic aid (radiopaque medium, cholecystographic)
INTERACTION  
DBLINKS     CAS: 3115-05-7
            PubChem: 7848376
            ChEBI: 31700
            LigandBox: D01313
            NIKKAJI: J3.399E
ATOM        24
            1   C8y C    27.6687  -16.5321
            2   C8y C    27.6687  -17.9324
            3   C8y C    26.4531  -18.6325
            4   C8y C    25.2447  -17.9324
            5   C8y C    25.2447  -16.5321
            6   C8x C    26.4531  -15.8320
            7   X   I    24.0316  -15.8329
            8   X   I    28.8811  -15.8313
            9   X   I    26.4514  -20.0328
            10  C5a C    24.0316  -18.6317
            11  N1c N    22.8194  -17.9305
            12  O5a O    24.0304  -20.0319
            13  C8y C    21.6062  -18.6298
            14  C1b C    22.8204  -16.5303
            15  C1b C    21.6083  -15.8293
            16  C6a C    21.6094  -14.4291
            17  O6a O    20.3973  -13.7281
            18  O6a O    22.8225  -13.7298
            19  C8x C    21.6072  -20.0253
            20  C8x C    20.3940  -20.7244
            21  C8x C    19.1820  -20.0234
            22  C8x C    19.1830  -18.6232
            23  C8x C    20.3961  -17.9239
            24  N1a N    28.8811  -18.6332
BOND        25
            1    10  12 2
            2     6   1 1
            3    11  13 1
            4    11  14 1
            5     5   7 1
            6    14  15 1
            7     1   2 2
            8    15  16 1
            9     1   8 1
            10   16  17 2
            11    2   3 1
            12   16  18 1
            13    3   9 1
            14    3   4 2
            15    4  10 1
            16    4   5 1
            17   10  11 1
            18   13  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  13 1
            24    5   6 2
            25    2  24 1
///
ENTRY       D01314                      Drug
NAME        Dibenzepin hydrochloride (JAN/USAN)
FORMULA     C18H21N3O. HCl
EXACT_MASS  331.1451
MOL_WEIGHT  331.8398
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA08
            Chemical structure group: DG00933
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 315-80-0
            PubChem: 7848377
            ChEBI: 31476
            LigandBox: D01314
ATOM        23
            1   C5x C    17.9134  -17.1594
            2   C8y C    17.0713  -16.0498
            3   C8y C    17.4065  -14.6930
            4   N1y N    18.6675  -14.1149
            5   N1y N    19.3192  -17.1846
            6   C8y C    19.9211  -14.7372
            7   C8y C    20.2076  -16.1059
            8   C8x C    16.3994  -13.7246
            9   C8x C    15.0574  -14.1127
            10  C8x C    14.7222  -15.4695
            11  C8x C    15.7293  -16.4376
            12  C8x C    21.5388  -16.5430
            13  C8x C    22.5830  -15.6086
            14  C8x C    22.2966  -14.2399
            15  C8x C    20.9652  -13.8028
            16  C1a C    18.6892  -12.7400
            17  O5x O    17.1917  -18.3590
            18  C1b C    19.9973  -18.4094
            19  C1b C    21.4198  -18.4349
            20  N1c N    22.0875  -19.6406
            21  C1a C    23.5200  -19.6656
            22  C1a C    21.3620  -20.8470
            23  X   Cl   24.5700  -16.9400
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19    1  17 2
            20    5  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D01315                      Drug
NAME        Methylbenactyzium bromide (JP18/INN)
FORMULA     C21H28NO3. Br
EXACT_MASS  421.1253
MOL_WEIGHT  422.3559
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 3166-62-9
            PubChem: 7848378
            ChEBI: 31834
            LigandBox: D01315
            NIKKAJI: J334.312J
ATOM        26
            1   X   Br   32.2377  -20.1863 #-
            2   C1a C    18.1468  -20.8172
            3   C1b C    19.3610  -20.1162
            4   N1d N    20.5753  -20.8172 #+
            5   C1b C    21.7895  -20.1162
            6   C1b C    23.0037  -20.8172
            7   O7a O    24.2180  -20.1162
            8   C7a C    25.4322  -20.8172
            9   C1d C    26.6464  -20.1162
            10  C8y C    27.8607  -20.8172
            11  C8y C    26.6464  -18.7142
            12  C8x C    27.8479  -18.0205
            13  C8x C    27.8478  -16.6184
            14  C8x C    26.6335  -15.9175
            15  C8x C    25.4321  -16.6112
            16  C8x C    25.4322  -18.0133
            17  C8x C    27.8607  -22.2190
            18  C8x C    29.0749  -22.9201
            19  C8x C    30.2892  -22.2190
            20  C8x C    30.2892  -20.8172
            21  C8x C    29.0749  -20.1162
            22  O6a O    25.4322  -22.2193
            23  C1b C    20.5753  -22.2193
            24  C1a C    19.3801  -22.9096
            25  C1a C    20.5753  -19.4152
            26  O1a O    27.8589  -19.4162
BOND        26
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     9  11 1
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 2
            16   10  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   10  21 1
            22    8  22 2
            23    4  23 1
            24   23  24 1
            25    4  25 1
            26    9  26 1
///
ENTRY       D01316                      Drug
NAME        Mexazolam (JAN/INN);
            Melex (TN)
FORMULA     C18H16Cl2N2O2
EXACT_MASS  362.0589
MOL_WEIGHT  363.2378
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1124
            ATC code: N05BA25
            Product: D01316<JP>
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 31868-18-5
            PubChem: 7848379
            ChEBI: 31842
            LigandBox: D01316
            NIKKAJI: J3.491F
ATOM        24
            1   C1z C    22.2873  -12.4810
            2   C8y C    21.4533  -11.3820
            3   C8y C    21.7853  -10.0384
            4   N1x N    23.0341   -9.4657
            5   N1y N    23.6795  -12.4366
            6   C5x C    24.2756  -10.0821
            7   C1x C    24.5594  -11.4377
            8   C8x C    20.7878   -9.0793
            9   C8x C    19.4588   -9.4636
            10  C8y C    19.1268  -10.8073
            11  C8x C    20.1242  -11.7661
            12  O5x O    25.3097   -9.1567
            13  X   Cl   17.7752  -11.1980
            14  O2x O    21.8992  -13.8188
            15  C1x C    23.0516  -14.6013
            16  C1y C    24.1519  -13.7471
            17  C8y C    20.6024  -13.1737
            18  C8x C    19.4025  -12.4810
            19  C8x C    18.2026  -13.1737
            20  C8x C    18.2026  -14.5593
            21  C8x C    19.4025  -15.2521
            22  C8y C    20.6024  -14.5593
            23  X   Cl   21.8088  -15.2559
            24  C1a C    25.4873  -14.1342
BOND        27
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18    5  16 1
            19    1  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   22  23 1
            27   16  24 1
///
ENTRY       D01317                      Drug
NAME        Meclizine hydrochloride (JAN/USP);
            Meclizine dihydrochloride monohydrate;
            Antivert (TN)
FORMULA     C25H27ClN2. 2HCl. H2O
EXACT_MASS  480.1502
MOL_WEIGHT  481.8854
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AE05
            Chemical structure group: DG01106
            Product (DG01106): D01317<US>
EFFICACY    Anti-emetic, H1 receptor antagonist
COMMENT     Meclizine is called Meclozine in INN.
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 31884-77-2
            PubChem: 7848380
            ChEBI: 31805
            LigandBox: D01317
ATOM        31
            1   X   Cl   36.2600  -17.3418
            2   O0  O    36.9062  -20.2833
            3   C8x C    25.6200  -20.5100
            4   C8y C    25.6200  -21.9100
            5   C8x C    26.8324  -22.6100
            6   C8x C    28.0449  -21.9100
            7   C8y C    28.0449  -20.5100
            8   C8x C    26.8324  -19.8100
            9   C8x C    30.4697  -21.9100
            10  C8y C    30.4697  -20.5100
            11  C1c C    29.2573  -19.8100
            12  C8x C    31.6822  -22.6100
            13  C8x C    32.8946  -21.9100
            14  C8x C    32.8946  -20.5100
            15  C8x C    31.6822  -19.8100
            16  N1y N    29.2573  -18.4100
            17  C1x C    30.4718  -17.7088
            18  C1x C    30.4718  -16.3088
            19  N1y N    29.2593  -15.6088
            20  C1x C    28.0449  -16.3100
            21  C1x C    28.0449  -17.7100
            22  C1b C    29.2593  -14.2100
            23  C8y C    30.4723  -13.5097
            24  C8x C    31.6680  -14.2002
            25  C8y C    32.8805  -13.5004
            26  C8x C    32.8807  -12.1004
            27  C8x C    31.6849  -11.4098
            28  C8x C    30.4724  -12.1097
            29  C1a C    34.1116  -14.2114
            30  X   Cl   24.4076  -22.6100
            31  X   Cl   36.2600  -17.3418
BOND        31
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     9  10 1
            8    10  11 1
            9     7  11 1
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   25  29 1
            31    4  30 1
BRACKET     1    34.5100  -18.3400   34.5100  -16.2400
            1    37.2400  -16.2400   37.2400  -18.3400
            1  2
  ORIGINAL  1    1
  REPEAT    1   31
///
ENTRY       D01318                      Drug
NAME        Diphenidol hydrochloride (USAN);
            Difenidol hydrochloride (JP18);
            Cephadol (TN);
            Vontrol (TN)
FORMULA     C21H27NO. HCl
EXACT_MASS  345.1859
MOL_WEIGHT  345.9061
REMARK      Therapeutic category: 1339
            Chemical structure group: DG02880
            Product (DG02880): D01318<JP>
EFFICACY    Anti-emetic, Antivertigo
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 3254-89-5
            PubChem: 7848381
            ChEBI: 31481
            LigandBox: D01318
            NIKKAJI: J257.268K
ATOM        24
            1   X   Cl   33.9627  -17.4509
            2   C1d C    28.0031  -17.1421
            3   C8y C    26.7982  -17.8380
            4   C8y C    29.2196  -17.8380
            5   C1b C    28.0089  -15.7501
            6   O1a O    26.6403  -16.2881
            7   C8x C    26.7982  -19.2301
            8   C8x C    25.5992  -17.1421
            9   C8x C    29.2079  -19.2301
            10  C8x C    30.4186  -17.1421
            11  C1b C    29.2196  -15.0541
            12  C8x C    25.5992  -19.9262
            13  C8x C    24.3944  -17.8380
            14  C8x C    30.4129  -19.9262
            15  C8x C    31.6236  -17.8380
            16  C8x C    24.3944  -19.2301
            17  C8x C    31.6177  -19.2301
            18  C1b C    30.4073  -15.7415
            19  N1y N    31.5963  -15.0567
            20  C1x C    32.7854  -15.7449
            21  C1x C    33.9986  -15.0463
            22  C1x C    34.0001  -13.6463
            23  C1x C    32.8110  -12.9580
            24  C1x C    31.5978  -13.6567
BOND        25
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 2
            7     4   9 2
            8     4  10 1
            9     5  11 1
            10    7  12 2
            11    8  13 1
            12    9  14 1
            13   10  15 2
            14   12  16 1
            15   14  17 2
            16   13  16 2
            17   15  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   19  24 1
///
ENTRY       D01319                      Drug
NAME        Bisibuthiamine (JAN);
            Sulbutiamine (INN);
            Youvitan (TN)
FORMULA     C32H46N8O6S2
EXACT_MASS  702.2982
MOL_WEIGHT  702.8876
REMARK      Same as: C12750
            ATC code: A11DA02
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 3286-46-2
            PubChem: 7848382
            ChEBI: 31290
            LigandBox: D01319
            NIKKAJI: J4.424E
ATOM        48
            1   C1b C    17.0100  -21.4200
            2   N1c N    18.2000  -22.1200
            3   C8y C    15.8200  -22.1200
            4   C8y C    14.6300  -21.4200
            5   N5x N    13.3700  -22.1200
            6   C8y C    13.3700  -23.5200
            7   N5x N    14.5600  -24.2200
            8   C8x C    15.8200  -23.5200
            9   N1a N    14.6300  -20.0200
            10  C1a C    12.1800  -24.2200
            11  C4a C    19.3900  -21.4200
            12  C2c C    18.2000  -23.5200
            13  O4a O    20.5800  -22.1200
            14  C2c C    19.3900  -24.2200
            15  C1a C    17.0100  -24.2200
            16  S3a S    20.5800  -23.5200
            17  S3a S    21.7700  -24.2200
            18  C1b C    19.3900  -25.6200
            19  C1b C    20.5800  -26.3200
            20  O7a O    20.5800  -27.7200
            21  C7a C    21.7700  -28.4200
            22  C2c C    22.9600  -23.5200
            23  C2c C    24.1500  -24.2200
            24  C1a C    25.3400  -23.5200
            25  N1c N    24.1500  -25.6200
            26  C1b C    25.3400  -26.3200
            27  C8y C    26.5300  -25.6200
            28  O6a O    22.9600  -27.7200
            29  C1c C    21.7700  -29.8200
            30  C1a C    23.0300  -30.5200
            31  C1a C    20.6500  -30.5200
            32  C4a C    22.9600  -26.3200
            33  O4a O    21.7700  -25.6200
            34  C1b C    22.9600  -22.1200
            35  C1b C    21.7700  -21.4200
            36  O7a O    21.7700  -20.0200
            37  C7a C    20.5800  -19.3200
            38  O6a O    19.3900  -20.0200
            39  C1c C    20.5800  -17.9200
            40  C1a C    19.3900  -17.2200
            41  C1a C    21.7700  -17.2200
            42  C8y C    27.7200  -26.3200
            43  N5x N    28.9800  -25.6200
            44  C8y C    28.9800  -24.2200
            45  N5x N    27.7900  -23.5200
            46  C8x C    26.5300  -24.2200
            47  N1a N    27.7200  -27.7200
            48  C1a C    30.1700  -23.5200
BOND        49
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     4   9 1
            10    6  10 1
            11    2  11 1
            12    2  12 1
            13   11  13 2
            14   12  14 2
            15   12  15 1
            16   14  16 1
            17   16  17 1
            18   14  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  22 1
            23   22  23 2
            24   23  24 1
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   21  28 2
            29   21  29 1
            30   29  30 1
            31   29  31 1
            32   25  32 1
            33   32  33 2
            34   22  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 2
            39   37  39 1
            40   39  40 1
            41   39  41 1
            42   27  42 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   27  46 2
            48   42  47 1
            49   44  48 1
///
ENTRY       D01320                      Drug
NAME        Molsidomine (JAN/USAN/INN)
FORMULA     C9H14N4O4
EXACT_MASS  242.1015
MOL_WEIGHT  242.2319
REMARK      ATC code: C01DX12
EFFICACY    Vasodilator (coronary)
COMMENT     Active form of prodrug: Linsidomine [DR:D07161]
DBLINKS     CAS: 25717-80-0
            PubChem: 7848383
            ChEBI: 31861
            LigandBox: D01320
            NIKKAJI: J152.075J
ATOM        17
            1   N1y N    28.2886  -17.5082
            2   C1x C    27.5817  -18.7170
            3   C1x C    28.2750  -19.9334
            4   O2x O    29.6754  -19.9412
            5   C1x C    30.3821  -18.7324
            6   C1x C    29.6888  -17.5159
            7   N5y N    27.5954  -16.2921 #+
            8   N5x N    28.0311  -14.9619
            9   O2x O    26.8956  -14.1360
            10  C8y C    25.7603  -14.9619
            11  C8x C    26.1958  -16.2921
            12  N1b N    24.5488  -14.2563 #-
            13  C7a C    23.3400  -14.9561
            14  O7a O    22.1312  -14.2563
            15  C1b C    20.9224  -14.9561
            16  O6a O    23.3400  -16.3558
            17  C1a C    19.7095  -14.2576
BOND        18
            1     3   4 1
            2     4   5 1
            3     7   8 2
            4     8   9 1
            5     9  10 1
            6    10  11 2
            7    11   7 1
            8     5   6 1
            9    10  12 1
            10    6   1 1
            11   12  13 1
            12   13  14 1
            13    1   7 1
            14   14  15 1
            15    1   2 1
            16   13  16 2
            17    2   3 1
            18   15  17 1
///
ENTRY       D01321                      Drug
NAME        Zotepine (JAN/INN);
            Setous (TN)
FORMULA     C18H18ClNOS
EXACT_MASS  331.0798
MOL_WEIGHT  331.8596
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03005  Serotonin-dopamine antagonist (SDA)
REMARK      Therapeutic category: 1179
            ATC code: N05AX11
            Product: D01321<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist, Serotonin receptor antagonist
COMMENT     Tiepine derivative, Tricyclic compound
            Serotonin-dopamine antagonist (SDA)
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 26615-21-4
            PubChem: 7848384
            ChEBI: 32316
            PDB-CCD: ZOT
            LigandBox: D01321
            NIKKAJI: J3.479G
ATOM        22
            1   C2y C    52.5000   -9.9400
            2   C8y C    51.6600   -8.8200
            3   C8y C    52.0100   -7.4900
            4   S2x S    53.2700   -6.9300
            5   C2x C    53.9000   -9.9400
            6   C8y C    54.5300   -7.5600
            7   C8y C    54.8100   -8.8900
            8   C8x C    50.9600   -6.5100
            9   C8x C    49.6300   -6.9300
            10  C8y C    49.2800   -8.2600
            11  C8x C    50.3300   -9.2400
            12  C8x C    56.1400   -9.3100
            13  C8x C    57.1900   -8.4000
            14  C8x C    56.9100   -7.0000
            15  C8x C    55.5800   -6.5800
            16  X   Cl   47.9500   -8.6800
            17  O2a O    51.8700  -11.2000
            18  C1b C    50.4700  -11.2000
            19  C1b C    49.7700  -12.3900
            20  N1c N    48.3700  -12.3900
            21  C1a C    47.6700  -11.1776
            22  C1a C    47.6700  -13.6024
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D01322                      Drug
NAME        Troleandomycin (USAN/INN);
            Triacetyloleandomycin (JAN);
            TAO;
            Tao (TN)
FORMULA     C41H67NO15
EXACT_MASS  813.4511
MOL_WEIGHT  813.9684
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C12753
            ATC code: J01FA08
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 2751-09-9
            PubChem: 7848385
            ChEBI: 45735
            LigandBox: D01322
            NIKKAJI: J7.904I
ATOM        57
            1   C1z C    21.0419  -12.6310
            2   C1x C    21.1002  -11.2073
            3   O2x O    22.3239  -11.9250
            4   C1x C    21.0419  -14.0309
            5   C5x C    19.8302  -11.9250
            6   C1y C    22.2597  -14.7193
            7   C1y C    18.6242  -12.6310
            8   O5x O    19.8302  -10.5367
            9   C1y C    22.2597  -16.1194
            10  C1a C    23.4598  -14.0251
            11  C1y C    18.6242  -14.0309
            12  C1a C    17.4123  -11.9250
            13  C1y C    21.0419  -16.8193
            14  O2a O    23.7339  -17.0293
            15  C1y C    17.4123  -14.7193
            16  C1y C    21.0419  -18.2136
            17  C1a C    19.8302  -16.1194
            18  C1y C    25.8399  -16.7900
            19  C1y C    17.4123  -16.1194
            20  C1a C    16.2065  -14.0251
            21  O2a O    22.2597  -18.9078
            22  C1y C    19.8302  -18.9078
            23  C1y C    26.5164  -15.5723
            24  O2x O    26.5576  -17.9842
            25  O7x O    18.6242  -16.8193
            26  C1a C    16.2005  -16.8253
            27  C1y C    22.3456  -20.5820
            28  C7x C    18.6242  -18.2136
            29  C1a C    19.8302  -20.3019
            30  C1y C    27.9107  -15.5487
            31  O7a O    25.7869  -14.3663
            32  C1y C    27.9458  -17.9606
            33  C1x C    22.3456  -21.9879
            34  O2x O    23.5516  -19.8878
            35  O6a O    17.4123  -18.9078
            36  C1x C    28.6224  -16.7429
            37  N1c N    28.5871  -14.3310
            38  C1y C    23.5516  -22.6762
            39  C1y C    24.7576  -20.5820
            40  C1a C    29.9754  -14.3774
            41  C1y C    24.7576  -21.9879
            42  O2a O    23.5576  -24.0704
            43  C1a C    25.9635  -19.8878
            44  O7a O    25.9635  -22.6762
            45  C1a C    22.3516  -24.7703
            46  C7a C    25.7792  -12.9563
            47  C1a C    26.9940  -12.2459
            48  O6a O    24.5564  -12.2594
            49  O7a O    16.6995  -12.9760
            50  C7a C    15.4768  -12.2723
            51  O6a O    15.4749  -10.8648
            52  C1a C    14.2589  -12.9775
            53  C7a C    27.1790  -21.9665
            54  C1a C    28.4014  -22.6641
            55  O6a O    27.1720  -20.5591
            56  C1a C    28.5871  -12.9310
            57  C1a C    28.6749  -19.1754
BOND        60
            1     7  11 1
            2     7  12 1 #Up
            3     9  13 1
            4     9  14 1 #Down
            5    11  15 1
            6    13  16 1
            7    13  17 1 #Down
            8    18  14 1 #Up
            9    15  19 1
            10   15  20 1 #Down
            11   16  21 1 #Down
            12   16  22 1
            13   18  23 1
            14   18  24 1
            15   19  25 1
            16   19  26 1 #Down
            17   27  21 1 #Down
            18   22  28 1
            19   22  29 1 #Up
            20   23  30 1
            21   23  31 1 #Down
            22   24  32 1
            23   27  33 1
            24   27  34 1
            25   28  35 2
            26   30  36 1
            27   30  37 1 #Up
            28   33  38 1
            29   34  39 1
            30   37  40 1
            31   38  41 1
            32   38  42 1 #Up
            33   39  43 1 #Up
            34   41  44 1 #Down
            35   42  45 1
            36    2   3 1
            37   25  28 1
            38   32  36 1
            39   39  41 1
            40   31  46 1
            41    1   2 1
            42   46  47 1
            43    1   3 1 #Up
            44   46  48 2
            45    1   4 1
            46   11  49 1 #Up
            47    1   5 1
            48   49  50 1
            49    4   6 1
            50   50  51 2
            51    5   7 1
            52   50  52 1
            53    5   8 2
            54   44  53 1
            55    6   9 1
            56   53  54 1
            57    6  10 1 #Down
            58   53  55 2
            59   37  56 1
            60   32  57 1 #Up
///
ENTRY       D01323                      Drug
NAME        Azosemide (JP18/USAN/INN);
            Diart (TN)
FORMULA     C12H11ClN6O2S2
EXACT_MASS  370.0073
MOL_WEIGHT  370.8377
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01747  Furosemide type diuretic
             DG01748  Loop diuretic
              DG01747  Furosemide type diuretic
REMARK      Therapeutic category: 2139
            Product: D01323<JP>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     loop diuretic
            Sulfonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 27589-33-9
            PubChem: 7848386
            ChEBI: 31248
            LigandBox: D01323
            NIKKAJI: J10.727A
ATOM        23
            1   C8x C    17.6727  -20.0852
            2   C8y C    18.1088  -18.7538
            3   S2x S    16.9723  -17.9271
            4   C8x C    15.8359  -18.7538
            5   C8x C    16.2718  -20.0852
            6   N5x N    20.1037  -14.6239
            7   N5x N    18.7096  -14.6247
            8   N5x N    18.2796  -15.9509
            9   N4x N    19.4080  -16.7694
            10  C8y C    20.5352  -15.9494
            11  C8y C    21.7481  -16.6505
            12  C8y C    21.7481  -18.0514
            13  C8x C    22.9643  -18.7519
            14  C8y C    24.1733  -18.0514
            15  C8y C    24.1733  -16.6505
            16  C8x C    22.9643  -15.9501
            17  N1b N    20.5352  -18.7524
            18  C1b C    19.3218  -18.0526
            19  S4a S    25.3871  -15.9509
            20  X   Cl   25.3871  -18.7509
            21  O3c O    26.5997  -16.6522
            22  N1a N    26.5948  -15.2425
            23  O3c O    24.1679  -15.2496
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  11 1
            11   11  10 1
            12    6   7 1
            13   12  17 1
            14    7   8 2
            15   17  18 1
            16   18   2 1
            17    8   9 1
            18   15  19 1
            19    9  10 1
            20   14  20 1
            21   10   6 2
            22   19  21 2
            23    5   1 1
            24   19  22 1
            25   19  23 2
///
ENTRY       D01324                      Drug
NAME        Mequitazine (JP18/INN);
            Kitazemin (TN)
FORMULA     C20H22N2S
EXACT_MASS  322.1504
MOL_WEIGHT  322.4671
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C12755
            Therapeutic category: 4413
            ATC code: R06AD07
            Product: D01324<JP>
EFFICACY    Antiallergic, Antiasthmatic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 29216-28-2
            PubChem: 7848387
            ChEBI: 31821
            LigandBox: D01324
            NIKKAJI: J342.305K
ATOM        23
            1   C1x C    23.4130  -15.6918
            2   N1y N    24.8526  -14.8141
            3   C1y C    22.6816  -14.6444
            4   C1x C    24.8526  -13.5735
            5   C1x C    26.3564  -15.6216
            6   C1y C    24.0978  -13.8077
            7   C1x C    24.1035  -12.8187
            8   C1x C    25.6602  -14.5097
            9   C8x C    17.8213  -17.4339
            10  C8x C    17.8213  -18.8339
            11  C8x C    19.0367  -19.5339
            12  C8x C    19.0367  -16.7339
            13  C8y C    20.2449  -17.4339
            14  C8y C    20.2388  -18.8339
            15  S2x S    21.4483  -19.5392
            16  N1y N    21.4603  -16.7392
            17  C8y C    22.6698  -17.4443
            18  C8y C    22.6570  -18.8407
            19  C8x C    23.8600  -19.5497
            20  C8x C    25.0756  -18.8626
            21  C8x C    25.0883  -17.4662
            22  C8x C    23.8853  -16.7572
            23  C1b C    21.4663  -15.3392
BOND        27
            1    10  11 2
            2    11  14 1
            3    13  12 1
            4    12   9 2
            5     2   5 1
            6     3   6 1
            7     4   7 1
            8     5   8 1
            9    13  14 2
            10   14  15 1
            11   15  18 1
            12   17  16 1
            13   16  13 1
            14    6   7 1
            15    6   8 1
            16    1   2 1
            17    1   3 1
            18    2   4 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  17 1
            25    9  10 1
            26   16  23 1
            27   23   3 1
///
ENTRY       D01325                      Drug
NAME        Tiaprofenic acid (JAN/INN);
            Surgam (TN)
FORMULA     C14H12O3S
EXACT_MASS  260.0507
MOL_WEIGHT  260.3083
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE11
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 33005-95-7
            PubChem: 7848388
            ChEBI: 32221
            LigandBox: D01325
            NIKKAJI: J3.176C
ATOM        18
            1   C8y C    26.6788  -17.9072
            2   C1c C    27.8898  -17.2080
            3   C6a C    29.1008  -17.9072
            4   C1a C    27.8898  -15.8098
            5   O6a O    29.1008  -19.3054
            6   O6a O    30.3116  -17.2080
            7   S2x S    25.5444  -17.0823
            8   C8y C    24.4031  -17.9072
            9   C8x C    24.8382  -19.2432
            10  C8x C    26.2436  -19.2432
            11  C8x C    19.5607  -17.9053
            12  C8x C    19.5607  -19.3036
            13  C8x C    20.7746  -20.0027
            14  C8x C    21.9813  -19.3036
            15  C8y C    21.9813  -17.9053
            16  C8x C    20.7746  -17.2062
            17  C5a C    23.1928  -17.2072
            18  O5a O    23.1938  -15.8089
BOND        19
            1     9  10 1
            2    10   1 2
            3     1   7 1
            4     2   3 1
            5     3   6 1
            6     8   9 2
            7     1   2 1
            8     2   4 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  11 1
            15    3   5 2
            16   15  17 1
            17   17   8 1
            18    7   8 1
            19   17  18 2
///
ENTRY       D01326                      Drug
NAME        Aprindine hydrochloride (JP18/USAN);
            Aspenon (TN)
FORMULA     C22H30N2. HCl
EXACT_MASS  358.2176
MOL_WEIGHT  358.9479
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2129
            ATC code: C01BB04
            Chemical structure group: DG00199
            Product (DG00199): D01326<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 33237-74-0
            PubChem: 7848389
            ChEBI: 31229
            LigandBox: D01326
            NIKKAJI: J245.500E
ATOM        25
            1   X   Cl   32.7915  -19.2578
            2   N1c N    26.5338  -17.9795
            3   C1b C    26.5338  -16.5753
            4   C1b C    27.7273  -15.8732
            5   C1b C    28.9208  -16.5753
            6   N1c N    30.1845  -15.8732
            7   C1b C    31.3780  -16.5753
            8   C1a C    32.5715  -15.8732
            9   C1b C    30.1845  -14.4692
            10  C1a C    31.3780  -13.7671
            11  C8y C    27.7273  -18.6815
            12  C8x C    27.7273  -20.0856
            13  C8x C    28.9910  -20.7877
            14  C8x C    30.1845  -20.0856
            15  C8x C    30.1845  -18.6815
            16  C8x C    28.9208  -17.9795
            17  C1y C    25.3541  -18.6537
            18  C1x C    25.3481  -20.0476
            19  C1x C    24.0304  -18.2171
            20  C8y C    23.2061  -19.3413
            21  C8y C    24.0205  -20.4726
            22  C8x C    21.9150  -19.3243
            23  C8x C    21.2284  -20.6165
            24  C8x C    21.9395  -21.7455
            25  C8x C    23.3412  -21.7991
BOND        26
            1     3   4 1
            2     7   8 1
            3    11  12 2
            4    12  13 1
            5    13  14 2
            6    14  15 1
            7    15  16 2
            8    16  11 1
            9     6   9 1
            10    4   5 1
            11    9  10 1
            12    2   3 1
            13    2  11 1
            14    5   6 1
            15    6   7 1
            16    2  17 1
            17   17  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   18  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   21  25 2
///
ENTRY       D01327                      Drug
NAME        Diflorasone diacetate (JP18/USP);
            Florone (TN);
            Psorcon (TN)
FORMULA     C26H32F2O7
EXACT_MASS  494.2116
MOL_WEIGHT  494.5249
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AC10
            Chemical structure group: DG00418
            Product (DG00418): D01327<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 33564-31-7
            PubChem: 7848390
            ChEBI: 31483
            LigandBox: D01327
            NIKKAJI: J17.484J
ATOM        35
            1   C1z C    32.0564  -14.3706
            2   C1z C    30.9003  -15.0167
            3   C1y C    33.2015  -15.0507
            4   C5a C    32.0791  -12.5453
            5   O7a O    34.3069  -13.4125
            6   C1y C    30.8775  -16.3486
            7   C1x C    29.7439  -14.3479
            8   C1a C    30.8889  -13.6621
            9   C1x C    33.1844  -16.3826
            10  C1b C    30.9227  -11.8538
            11  O5a O    33.2580  -11.8878
            12  C7a C    35.6502  -13.4125
            13  C1y C    29.7211  -17.0006
            14  C1y C    28.5932  -14.9941
            15  O7a O    29.7496  -12.5227
            16  C1a C    36.3134  -12.2505
            17  O6a O    36.3248  -14.5802
            18  C1z C    28.5818  -16.3317
            19  C1x C    29.7211  -18.3268
            20  O1a O    27.4370  -14.3365
            21  C7a C    28.5818  -11.8482
            22  C1z C    27.4257  -16.9892
            23  X   F    28.5706  -17.6523
            24  C1y C    28.5706  -18.9900
            25  C1a C    27.4199  -12.5227
            26  O6a O    28.5763  -10.4991
            27  C2y C    27.4199  -18.3211
            28  C2x C    26.2751  -16.3260
            29  C1a C    27.4144  -15.6571
            30  C2x C    26.2751  -18.9844
            31  C2x C    25.1300  -16.9892
            32  C5x C    25.1300  -18.3211
            33  O5x O    23.9738  -18.9786
            34  C1a C    34.5562  -15.0488
            35  X   F    28.5635  -20.3431
BOND        38
            1     1   4 1 #Up
            2     1   5 1 #Down
            3     2   6 1
            4     2   7 1
            5     2   8 1 #Up
            6     3   9 1
            7     4  10 1
            8     4  11 2
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   10  15 1
            13   12  16 1
            14   12  17 2
            15   13  18 1
            16   13  19 1
            17   14  20 1 #Up
            18   15  21 1
            19   18  22 1
            20   18  23 1 #Down
            21   19  24 1
            22   21  25 1
            23   21  26 2
            24   22  27 1
            25   22  28 1
            26   22  29 1 #Up
            27   27  30 2
            28   28  31 2
            29   30  32 1
            30   32  33 2
            31    6   9 1
            32   14  18 1
            33   24  27 1
            34   31  32 1
            35    3  34 1 #Up
            36    1   2 1
            37    1   3 1
            38   24  35 1 #Down
///
ENTRY       D01328                      Drug
NAME        Clotiazepam (JP18/INN);
            Rize (TN)
FORMULA     C16H15ClN2OS
EXACT_MASS  318.0594
MOL_WEIGHT  318.8211
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1179
            ATC code: N05BA21
            Product: D01328<JP>
EFFICACY    Antianxiety, Sedative-hypnotic
COMMENT     Benzodiazepine derivative (thienodiazepine)
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 33671-46-4
            PubChem: 7848391
            ChEBI: 31425
            LigandBox: D01328
            NIKKAJI: J9.292D
ATOM        21
            1   C2y C    19.5296  -16.5337
            2   C8y C    18.6872  -15.4238
            3   C8y C    19.0225  -14.0666
            4   N1y N    20.2839  -13.4883
            5   N2x N    20.9358  -16.5589
            6   C5x C    21.5379  -14.1108
            7   C1x C    21.8245  -15.4799
            8   O5x O    22.5823  -13.1761
            9   C8y C    18.8949  -17.7838
            10  C8x C    17.4929  -17.7838
            11  S2x S    17.8354  -13.3283
            12  C8y C    16.7663  -14.2292
            13  C8x C    17.2928  -15.3842
            14  C8x C    16.7927  -18.9967
            15  C8x C    17.4929  -20.2094
            16  C8x C    18.8949  -20.2094
            17  C8y C    19.5951  -18.9967
            18  X   Cl   21.0064  -18.9968
            19  C1b C    15.3659  -14.2292
            20  C1a C    14.6516  -12.9913
            21  C1a C    20.3056  -12.1130
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     1   9 1
            10    9  10 1
            11    3  11 1
            12   11  12 1
            13   12  13 2
            14    2  13 1
            15   10  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    9  17 2
            20   17  18 1
            21   12  19 1
            22   19  20 1
            23    4  21 1
///
ENTRY       D01329                      Drug
NAME        Oxendolone (JAN/USAN/INN);
            Prostetin (TN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
EFFICACY    Antidysuria, Androgen receptor antagonist
COMMENT     Anti-androgen (benign prostatic hypertrophy)
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 33765-68-3
            PubChem: 7848392
            ChEBI: 31946
            LigandBox: D01329
            NIKKAJI: J3.493B
ATOM        22
            1   C1x C    20.3611  -18.0591
            2   C5x C    20.3611  -19.4272
            3   C2x C    21.5489  -20.1113
            4   C1x C    21.5489  -17.3750
            5   C1y C    22.7296  -18.0591
            6   C2y C    22.7238  -19.4272
            7   C1x C    23.9058  -20.1163
            8   C1x C    25.0935  -19.4374
            9   C1y C    23.9175  -17.3799
            10  C1y C    25.0937  -18.0720
            11  C1x C    25.1161  -15.3428
            12  C1x C    23.9287  -16.0154
            13  C1z C    26.2922  -16.0348
            14  C1y C    26.3458  -17.3952
            15  C1x C    28.6321  -17.4237
            16  C1y C    28.6486  -16.0633
            17  C1y C    27.4786  -15.3688
            18  O1a O    27.4952  -14.0008
            19  C1a C    26.3531  -14.6661
            20  O5x O    19.1767  -20.1118
            21  C1b C    29.8417  -15.3937
            22  C1a C    31.0182  -16.0920
BOND        25
            1    11  12 1
            2    12   9 1
            3     2   3 1
            4     3   6 2
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8    13  14 1
            9    15  16 1
            10   16  17 1
            11   17  13 1
            12   14  15 1
            13    8  10 1
            14   17  18 1 #Up
            15    9   5 1
            16   13  19 1 #Up
            17    5   4 1
            18    4   1 1
            19    1   2 1
            20    2  20 2
            21    9  10 1
            22   16  21 1 #Up
            23   10  14 1
            24   21  22 1
            25   13  11 1
///
ENTRY       D01330                      Drug
NAME        Clidanac (JAN/INN)
FORMULA     C16H19ClO2
EXACT_MASS  278.1074
MOL_WEIGHT  278.7739
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 34148-01-1
            PubChem: 7848393
            ChEBI: 31411
            LigandBox: D01330
            NIKKAJI: J3.181J
ATOM        19
            1   C1x C     7.1400  -17.1500
            2   C1x C     7.1400  -18.5500
            3   C1x C     8.3524  -19.2500
            4   C1x C     9.5649  -18.5500
            5   C1y C     9.5649  -17.1500
            6   C1x C     8.3524  -16.4500
            7   C8y C    10.7960  -16.4390
            8   C8x C    12.0012  -17.1347
            9   C8y C    13.2135  -16.4346
            10  C8y C    13.2135  -15.0346
            11  C8x C    12.0083  -14.3389
            12  C8y C    10.7959  -15.0390
            13  C1x C    14.5451  -16.8671
            14  C1x C    15.3679  -15.7345
            15  C1y C    14.5449  -14.6019
            16  X   Cl    9.5764  -14.3349
            17  C6a C    14.5449  -13.2019
            18  O6a O    15.7562  -12.5026
            19  O6a O    13.3559  -12.5158
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   12  16 1
            19   15  17 1
            20   17  18 1
            21   17  19 2
///
ENTRY       D01331                      Drug
NAME        Betamipron (JP18/INN)
FORMULA     C10H11NO3
EXACT_MASS  193.0739
MOL_WEIGHT  193.1992
CLASS       Transporter inhibitor
             DG02901  SLC22A6 inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      Product (mixture): D02509<JP>
EFFICACY    Suppressant (panipenem transit to renal)
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376], SLC22A6 [HSA:9356]
DBLINKS     CAS: 3440-28-6
            PubChem: 7848394
            ChEBI: 31278
            PDB-CCD: BYA
            LigandBox: D01331
            NIKKAJI: J208.000A
ATOM        14
            1   C8x C    16.4108  -17.3421
            2   C8x C    16.4108  -18.7446
            3   C8x C    17.6283  -19.4458
            4   C8x C    18.8387  -18.7446
            5   C8y C    18.8387  -17.3421
            6   C8x C    17.6283  -16.6408
            7   C5a C    20.0445  -16.6478
            8   N1b N    21.2557  -17.3490
            9   C1b C    22.4670  -16.6549
            10  C1b C    23.6782  -17.3562
            11  C6a C    24.8895  -16.6621
            12  O6a O    26.1007  -17.3633
            13  O5a O    20.0462  -15.2453
            14  O6a O    24.8925  -15.2596
BOND        14
            1     5   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11   11  12 1
            12    6   1 1
            13    7  13 2
            14   11  14 2
///
ENTRY       D01332                      Drug
NAME        Ketotifen fumarate (JP18/USAN);
            Zaditen (TN)
FORMULA     C19H19NOS. C4H4O4
EXACT_MASS  425.1297
MOL_WEIGHT  425.4974
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1319 1329 4490
            ATC code: R06AX17 S01GX08
            Chemical structure group: DG01115
            Product (DG01115): D01332<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 34580-14-8
            PubChem: 7848395
            ChEBI: 31750
            LigandBox: D01332
            NIKKAJI: J245.473D
ATOM        30
            1   C6a C    35.8400  -16.7300
            2   C2b C    37.0300  -17.4300
            3   O6a O    34.6500  -17.4300
            4   O6a O    35.8400  -15.3300
            5   C2b C    38.2200  -16.7300
            6   C6a C    39.4100  -17.4300
            7   O6a O    40.6000  -16.7300
            8   O6a O    39.4100  -18.8300
            9   C5x C    28.5600  -20.9300
            10  C8y C    27.7200  -19.8100
            11  C8y C    28.0700  -18.4800
            12  C2y C    29.3300  -17.9200
            13  C1x C    29.9600  -20.9300
            14  C8y C    30.5900  -18.5500
            15  C8y C    30.8700  -19.8800
            16  C8x C    32.2000  -20.3000
            17  C8x C    33.2500  -19.3900
            18  C8x C    32.9700  -17.9900
            19  C8x C    31.6400  -17.5700
            20  O5x O    27.9300  -22.1900
            21  C8x C    26.9132  -17.7361
            22  C8x C    25.8483  -18.6064
            23  S2x S    26.3469  -19.8181
            24  C2y C    29.3618  -16.5204
            25  C1x C    30.5653  -15.8612
            26  C1x C    30.5968  -14.4615
            27  N1y N    29.4004  -13.7344
            28  C1x C    28.1269  -14.3936
            29  C1x C    28.1654  -15.7933
            30  C1a C    29.4322  -12.3204
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 2
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   14  19 2
            20    9  20 2
            21   11  21 1
            22   21  22 2
            23   22  23 1
            24   10  23 1
            25   12  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   27  30 1
///
ENTRY       D01333                      Drug
NAME        Urapidil (JP18/INN);
            Ebrantil (TN)
FORMULA     C20H29N5O3
EXACT_MASS  387.227
MOL_WEIGHT  387.476
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2149 2590
            ATC code: C02CA06
            Chemical structure group: DG00257
            Product (DG00257): D01333<JP>
EFFICACY    Antidysuria, Antihypertensive, alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 34661-75-1
            PubChem: 7848396
            ChEBI: 32278
            LigandBox: D01333
            NIKKAJI: J19.690H
ATOM        28
            1   C8x C    17.0199  -22.1795
            2   C8x C    17.0199  -20.7792
            3   C8y C    18.2356  -20.0790
            4   C8y C    19.4442  -20.7792
            5   C8x C    19.4442  -22.1795
            6   C8x C    18.2356  -22.8797
            7   N1y N    20.6573  -20.0798
            8   C1x C    20.6560  -18.6863
            9   C1x C    21.8693  -17.9869
            10  N1y N    23.0816  -18.6881
            11  C1x C    23.0804  -20.0885
            12  C1x C    21.8672  -20.7877
            13  C1b C    24.2947  -17.9888
            14  C1b C    25.5070  -18.6898
            15  C1b C    26.7203  -17.9907
            16  N1b N    27.9325  -18.6917
            17  C8y C    29.1458  -17.9923
            18  C8x C    29.1429  -16.5921
            19  C8y C    30.3562  -15.8928
            20  N4y N    31.5685  -16.5940
            21  C8y C    31.5675  -17.9944
            22  N4y N    30.3542  -18.6936
            23  C1a C    30.3521  -20.0939
            24  O5x O    32.7796  -18.6954
            25  C1a C    32.7818  -15.8947
            26  O5x O    30.3572  -14.4924
            27  O2a O    18.2373  -18.6786
            28  C1a C    17.0553  -17.9940
BOND        30
            1    13  14 1
            2     4   7 1
            3    14  15 1
            4     1   2 2
            5    15  16 1
            6     2   3 1
            7    16  17 1
            8     3   4 2
            9     4   5 1
            10    5   6 2
            11    7   8 1
            12    8   9 1
            13   17  18 2
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  17 1
            19    9  10 1
            20   22  23 1
            21   10  11 1
            22   21  24 2
            23   11  12 1
            24   20  25 1
            25   12   7 1
            26   19  26 2
            27    6   1 1
            28    3  27 1
            29   10  13 1
            30   27  28 1
///
ENTRY       D01334                      Drug
NAME        Cyclacillin (USAN);
            Ciclacillin (JP18/INN);
            Cyclapen-W (TN);
            Vastcillin (TN)
FORMULA     C15H23N3O4S
EXACT_MASS  341.1409
MOL_WEIGHT  341.4258
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
REMARK      Same as: C12766
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin, Semisynthetic penicillin: moderate spectrum penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 3485-14-1
            PubChem: 7848397
            ChEBI: 31444
            LigandBox: D01334
            NIKKAJI: J3.403G
ATOM        23
            1   C1y C    27.7658  -15.2155
            2   C5x C    27.7658  -16.6200
            3   N1y N    29.1702  -16.6200
            4   C1y C    29.1702  -15.2155
            5   C1y C    30.5042  -17.0412
            6   C1z C    31.3467  -15.9176
            7   S2x S    30.5042  -14.7942
            8   C1a C    32.3299  -16.9007
            9   C1a C    32.3299  -14.9346
            10  C6a C    30.9957  -18.3752
            11  O6a O    32.3999  -18.3752
            12  O6a O    30.1530  -19.4986
            13  N1b N    26.5721  -14.5134
            14  C5a C    25.3784  -15.2155
            15  O5x O    26.5721  -17.3221
            16  O5a O    25.3784  -16.6200
            17  C1z C    24.1593  -14.5183
            18  N1a N    24.1593  -13.1183
            19  C1x C    22.9469  -13.8183
            20  C1x C    21.7345  -14.5183
            21  C1x C    21.7345  -15.9183
            22  C1x C    22.9469  -16.6183
            23  C1x C    24.1593  -15.9183
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   17  23 1
///
ENTRY       D01335                      Drug
NAME        Dibenzthion (JAN);
            Sulbentine (INN)
FORMULA     C17H18N2S2
EXACT_MASS  314.0911
MOL_WEIGHT  314.4682
REMARK      Same as: C12767
            ATC code: D01AE09
EFFICACY    Antifungal
DBLINKS     CAS: 350-12-9
            PubChem: 7848398
            ChEBI: 31477
            LigandBox: D01335
            NIKKAJI: J5.690A
ATOM        21
            1   C2y C    25.0763  -17.4361
            2   N1y N    25.0763  -16.0356
            3   C1x C    26.2921  -15.3354
            4   N1y N    27.5008  -16.0356
            5   C1x C    27.5008  -17.4361
            6   S2x S    26.2921  -18.1363
            7   C1b C    28.7140  -15.3362
            8   C8y C    29.9264  -16.0373
            9   C1b C    23.8638  -15.3347
            10  C8y C    22.6505  -16.0343
            11  S0  S    23.8638  -18.1368
            12  C8x C    31.1320  -15.3361
            13  C8x C    32.3444  -16.0373
            14  C8x C    32.3432  -17.4378
            15  C8x C    31.1299  -18.1370
            16  C8x C    29.9876  -17.4359
            17  C8x C    22.6502  -17.4334
            18  C8x C    21.4371  -18.1329
            19  C8x C    20.2246  -17.4322
            20  C8x C    20.2253  -16.0317
            21  C8x C    21.4385  -15.3320
BOND        23
            1     4   5 1
            2     1  11 2
            3     5   6 1
            4     6   1 1
            5     4   7 1
            6     1   2 1
            7     8  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16   8 1
            13    7   8 1
            14    2   3 1
            15    2   9 1
            16    3   4 1
            17    9  10 1
            18   10  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  10 1
///
ENTRY       D01336                      Drug
NAME        Carbinoxamine maleate (JAN/USP);
            Clistin (TN);
            Karbinal er (TN)
FORMULA     C16H19ClN2O. C4H4O4
EXACT_MASS  406.1296
MOL_WEIGHT  406.86
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AA08
            Chemical structure group: DG01095
            Product (DG01095): D01336<US>
EFFICACY    Antiallergic, H1 receptor antagonist
  DISEASE   Allergic rhinitis [DS:H01360]
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 3505-38-2
            PubChem: 7848399
            ChEBI: 31353
            LigandBox: D01336
            NIKKAJI: J383.157D
ATOM        28
            1   C6a C    34.1191  -18.0091
            2   C2b C    33.4156  -16.8836
            3   O6a O    33.4156  -19.2049
            4   O6a O    35.4556  -18.0091
            5   C2b C    31.7977  -16.8836
            6   C6a C    31.0942  -18.0091
            7   O6a O    29.7577  -18.0091
            8   O6a O    31.7977  -19.2049
            9   C8x C    19.9093  -17.0242
            10  C8y C    19.9093  -18.4311
            11  C8x C    21.1277  -19.1346
            12  C8x C    22.3462  -18.4311
            13  C8y C    22.3462  -17.0242
            14  C8x C    21.1277  -16.3208
            15  C8x C    24.7830  -18.4311
            16  C8y C    24.7830  -17.0242
            17  C1c C    23.5646  -16.3208
            18  C8x C    26.0014  -19.1346
            19  C8x C    27.2198  -18.4311
            20  C8x C    27.2198  -17.0242
            21  N5x N    26.0014  -16.3208
            22  X   Cl   18.6910  -19.1346
            23  O2a O    23.5646  -14.9139
            24  C1b C    24.7851  -14.2092
            25  C1b C    25.9875  -14.9036
            26  N1c N    27.1801  -14.2151
            27  C1a C    28.3775  -14.9066
            28  C1a C    27.1803  -12.8037
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   15  16 1
            15   16  17 1
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   16  21 2
            22   10  22 1
            23   17  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1
///
ENTRY       D01337                      Drug
NAME        Epoprostenol sodium (JAN/USAN);
            Flolan (TN);
            Veletri (TN)
FORMULA     C20H31O5. Na
EXACT_MASS  374.2069
MOL_WEIGHT  374.4469
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
REMARK      Therapeutic category: 2190
            ATC code: B01AC09
            Chemical structure group: DG00157
            Product (DG00157): D01337<JP/US>
EFFICACY    Antihypertensive, Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 61849-14-7
            PubChem: 7848400
            ChEBI: 31548
            LigandBox: D01337
            NIKKAJI: J18.157I
ATOM        26
            1   Z   Na   26.1044  -10.2395 #+
            2   C1y C    25.1300  -19.0400
            3   C1y C    23.8000  -18.6200
            4   C1y C    25.1300  -20.4400
            5   C1x C    25.8300  -17.7800
            6   O2x O    23.8000  -17.1500
            7   C1x C    23.0300  -19.7400
            8   C1y C    23.8700  -20.8600
            9   C2b C    26.3200  -21.1400
            10  C2y C    25.1300  -16.5200
            11  O1a O    23.3800  -22.1900
            12  C2b C    27.5100  -20.4400
            13  C2b C    26.3200  -15.8200
            14  C1c C    28.7000  -21.1400
            15  C1b C    29.9600  -20.4400
            16  O1a O    28.7000  -22.4700
            17  C1b C    31.1500  -21.1400
            18  C1b C    32.3400  -20.4400
            19  C1b C    33.5300  -21.1400
            20  C1a C    34.7200  -20.4400
            21  C1b C    26.3900  -14.4200
            22  C1b C    27.5800  -13.7200
            23  C1b C    27.5800  -12.3200
            24  C6a C    28.7700  -11.6200
            25  O6a O    30.0300  -12.3200
            26  O6a O    28.7700  -10.2200 #-
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1 #Down
            4     3   6 1 #Down
            5     3   7 1
            6     4   8 1
            7     4   9 1 #Up
            8     5  10 1
            9     8  11 1 #Down
            10    9  12 2
            11   10  13 2
            12   12  14 1
            13   14  15 1
            14   14  16 1 #Down
            15   15  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    6  10 1
            20    7   8 1
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   24  26 1
///
ENTRY       D01338                      Drug
NAME        Ipriflavone (JP18/INN);
            Osten (TN)
FORMULA     C18H16O3
EXACT_MASS  280.1099
MOL_WEIGHT  280.3178
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: M05BX01
            Product: D01338<JP>
EFFICACY    Osteoporosis agent
COMMENT     synthetic isoflavone
INTERACTION  
DBLINKS     CAS: 35212-22-7
            PubChem: 7848401
            ChEBI: 31719
            LigandBox: D01338
            NIKKAJI: J19.468I
ATOM        21
            1   C8y C    24.3560  -17.0585
            2   C8y C    25.5654  -16.3618
            3   C8x C    25.5654  -14.9615
            4   O2x O    24.3560  -14.2577
            5   C8y C    23.1392  -16.3618
            6   C8y C    23.1392  -14.9615
            7   C8x C    21.9256  -14.2577
            8   C8y C    20.7117  -14.9615
            9   C8x C    20.7117  -16.3618
            10  C8x C    21.9256  -17.0585
            11  O5x O    24.3576  -18.4590
            12  C8y C    26.7797  -17.0577
            13  C8x C    26.7782  -18.4514
            14  C8x C    27.9855  -19.1541
            15  C8x C    29.1988  -18.4495
            16  C8x C    29.1976  -17.0490
            17  C8x C    27.9835  -16.3534
            18  O2a O    19.4981  -14.2577
            19  C1c C    18.2913  -14.9615
            20  C1a C    17.0777  -14.2577
            21  C1a C    18.2913  -16.3618
BOND        23
            1    10   5 1
            2     1  11 2
            3     5   1 1
            4     2  12 1
            5     1   2 1
            6     2   3 2
            7     3   4 1
            8     4   6 1
            9     5   6 2
            10   12  13 2
            11   13  14 1
            12   14  15 2
            13   15  16 1
            14   16  17 2
            15   17  12 1
            16    6   7 1
            17    8  18 1
            18    7   8 2
            19   18  19 1
            20    8   9 1
            21   19  20 1
            22    9  10 2
            23   19  21 1
///
ENTRY       D01339                      Drug
NAME        Midecamycin (JP18/INN);
            Medemycin (TN)
FORMULA     C41H67NO15
EXACT_MASS  813.4511
MOL_WEIGHT  813.9684
SOURCE      Streptomyces mycarofaciens [TAX:1949]
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J01FA03
            Chemical structure group: DG01903
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 35457-80-8
            PubChem: 7848402
            ChEBI: 31845
            LigandBox: D01339
            NIKKAJI: J3.497E
ATOM        57
            1   C1y C    26.8994  -21.1901
            2   C1y C    27.9964  -21.8318
            3   O2a O    25.8069  -21.8318
            4   C1y C    26.8994  -19.9298
            5   C1y C    29.1054  -21.1901
            6   N1c N    27.9964  -23.0988
            7   C1y C    24.7156  -22.4624
            8   O2x O    27.9964  -19.2992
            9   C1a C    25.8126  -19.2992
            10  C1y C    29.1054  -19.9298
            11  O1a O    30.2035  -21.8318
            12  C1a C    29.0942  -23.7283
            13  C1a C    26.9051  -23.7283
            14  C1x C    24.7156  -23.7227
            15  O2x O    23.6064  -21.8318
            16  O2a O    31.9933  -16.8787
            17  C1z C    23.6064  -24.3644
            18  C1y C    22.5094  -22.4624
            19  C1y C    28.5430  -13.4567
            20  C1y C    22.5094  -23.7227
            21  C1a C    22.7511  -25.5744
            22  O1a O    24.4965  -25.7321
            23  C1a C    21.4226  -21.8318
            24  C1y C    28.5374  -12.1563
            25  C1y C    27.4228  -14.1154
            26  O7a O    21.4226  -24.3644
            27  C1x C    27.4059  -11.5201
            28  C1b C    29.6231  -11.5144
            29  C1y C    27.4283  -15.4157
            30  O2a O    26.4591  -13.4903
            31  C1y C    27.4059  -10.2432
            32  C4a C    30.7268  -12.1396
            33  C1x C    26.2968  -16.0688
            34  O7a O    28.5319  -16.0453
            35  C1y C    26.2911   -9.6125
            36  C1a C    28.4973   -9.6070
            37  O4a O    31.8181  -11.4977
            38  C7x C    25.1482  -15.4326
            39  C2x C    25.1998  -10.2432
            40  O1a O    26.2911   -8.3531
            41  O7x O    24.0011  -16.0632
            42  O6a O    25.1482  -14.1657
            43  C2x C    25.1998  -11.5201
            44  C1y C    22.8696  -15.3755
            45  C2x C    24.0794  -12.1563
            46  C1x C    22.9229  -14.0359
            47  C1a C    21.7548  -15.9837
            48  C2x C    24.0625  -13.4399
            49  C1a C    26.4489  -12.2292
            50  C7a C    20.3298  -23.7444
            51  C1b C    19.2429  -24.3861
            52  O6a O    20.3172  -22.4894
            53  C1a C    18.1501  -23.7729
            54  C7a C    28.5895  -17.3762
            55  C1b C    27.3552  -18.0339
            56  O6a O    29.6712  -18.0556
            57  C1a C    26.2036  -17.3546
BOND        59
            1     5  11 1 #Down
            2     6  12 1
            3     6  13 1
            4     7  14 1
            5     7  15 1
            6    10  16 1 #Up
            7    14  17 1
            8    15  18 1
            9    19  16 1 #Down
            10   17  20 1
            11   17  21 1 #Down
            12   17  22 1 #Up
            13   18  23 1 #Down
            14   19  24 1
            15   19  25 1
            16   20  26 1 #Up
            17   24  27 1
            18   24  28 1 #Down
            19   25  29 1
            20   25  30 1 #Down
            21   27  31 1
            22   28  32 1
            23   29  33 1
            24   29  34 1 #Down
            25   31  35 1
            26   31  36 1 #Down
            27   32  37 2
            28   33  38 1
            29   35  39 1
            30   35  40 1 #Down
            31   38  41 1
            32   38  42 2
            33   39  43 2
            34   41  44 1
            35   43  45 1
            36   44  46 1
            37   44  47 1 #Down
            38   45  48 2
            39    8  10 1
            40   18  20 1
            41   46  48 1
            42   30  49 1
            43    1   2 1
            44   26  50 1
            45    1   3 1 #Down
            46   50  51 1
            47    1   4 1
            48   50  52 2
            49    2   5 1
            50   51  53 1
            51    2   6 1 #Up
            52    7   3 1 #Up
            53   34  54 1
            54    4   8 1
            55   54  55 1
            56    4   9 1 #Up
            57   54  56 2
            58    5  10 1
            59   55  57 1
///
ENTRY       D01340                      Drug
NAME        Naloxone hydrochloride (JP18/USP);
            Evzio (TN);
            Narcan (TN)
FORMULA     C19H21NO4. HCl
EXACT_MASS  363.1237
MOL_WEIGHT  363.8353
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Therapeutic category: 2219
            ATC code: A06AH04 V03AB15
            Chemical structure group: DG01155
            Product (DG01155): D01340<JP/US> D11620<US>
            Product (mixture): D10250<US>
EFFICACY    Respiratory stimulant, Opioid receptor antagonist
COMMENT     Normorphine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 357-08-4
            PubChem: 7848403
            ChEBI: 31892
            LigandBox: D01340
            NIKKAJI: J219.954H
ATOM        25
            1   X   Cl   21.7908  -14.2119
            2   C1z C    14.0948  -15.5899
            3   C8y C    14.0948  -14.2668
            4   C1z C    15.2786  -16.2861
            5   C1y C    12.9806  -16.2166
            6   C1x C    15.2786  -14.9632
            7   C8y C    12.9806  -13.6401
            8   C8y C    15.2786  -13.6401
            9   C1y C    16.3927  -15.5899
            10  C1x C    15.2786  -17.5396
            11  O2x O    11.6576  -14.8934
            12  C5x C    12.9806  -17.5396
            13  C1x C    17.5068  -14.9632
            14  C8y C    12.9806  -12.3171
            15  C1x C    16.3927  -14.3364
            16  C8x C    15.2786  -12.3171
            17  N1y N    17.5068  -16.2861
            18  C1x C    14.0948  -18.2359
            19  O5x O    11.8665  -18.2359
            20  C8x C    14.1644  -11.6904
            21  O1a O    11.8665  -11.6904
            22  O1a O    16.5319  -17.1914
            23  C1b C    18.9047  -16.2861
            24  C2b C    19.6072  -17.5026
            25  C2a C    21.0000  -17.5025
BOND        28
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 2
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 2
///
ENTRY       D01341                      Drug
NAME        Tiaramide hydrochloride (JP18/USAN);
            Solantal (TN)
FORMULA     C15H18ClN3O3S. HCl
EXACT_MASS  391.0524
MOL_WEIGHT  392.3007
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      Therapeutic category: 1148
            Chemical structure group: DG01298
            Product (DG01298): D01341<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antiasthmatic
INTERACTION  
DBLINKS     CAS: 35941-71-0
            PubChem: 7848404
            ChEBI: 32222
            LigandBox: D01341
            NIKKAJI: J321.694B
ATOM        24
            1   N4y N    19.9972  -16.8897
            2   C8y C    18.8669  -16.0676
            3   S2x S    17.7299  -16.8897
            4   C8y C    19.5635  -18.2209
            5   C8y C    18.1634  -18.2132
            6   C8x C    17.4602  -19.4228
            7   C8x C    18.1502  -20.6402
            8   C8y C    19.5503  -20.6478
            9   C8x C    20.2605  -19.4382
            10  C1x C    23.6307  -14.7870
            11  N1y N    23.6307  -16.1874
            12  C1x C    24.8473  -16.8840
            13  C1x C    26.0566  -16.1874
            14  N1y N    26.0566  -14.7870
            15  C1x C    24.8473  -14.0833
            16  C1b C    27.2708  -14.0844
            17  C1b C    28.4838  -14.7889
            18  O1a O    29.6909  -14.0860
            19  C5a C    22.4175  -16.8845
            20  C1b C    21.2035  -16.1885
            21  O5a O    22.4182  -18.2848
            22  O5x O    18.8669  -14.6675
            23  X   Cl   20.2473  -21.8653
            24  X   Cl   29.1437  -19.2275
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   5 1
            4    10  11 1
            5    11  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    15  10 1
            10    4   5 2
            11   14  16 1
            12    5   6 1
            13   16  17 1
            14    6   7 2
            15   17  18 1
            16    7   8 1
            17   11  19 1
            18    8   9 2
            19   19  20 1
            20    9   4 1
            21   19  21 2
            22   20   1 1
            23    2  22 2
            24    8  23 1
            25    4   1 1
///
ENTRY       D01342                      Drug
NAME        Indocyanine green (JAN/USP);
            IC-Green (TN)
FORMULA     C43H47N2O6S2. Na
EXACT_MASS  774.2773
MOL_WEIGHT  774.9628
REMARK      Therapeutic category: 7222 7224 7290
            ATC code: V04CX01
            Product: D01342<JP/US>
EFFICACY    Diagnostic aid (cardiac output determination, hepatic function determination, contrast media)
DBLINKS     CAS: 3599-32-4
            PubChem: 7848405
            ChEBI: 31696
            LigandBox: D01342
            NIKKAJI: J205.527I
ATOM        54
            1   N1y N    35.1750  -14.1810
            2   C2y C    35.1643  -12.7824
            3   C1b C    33.9666  -14.8851
            4   C1b C    26.6759  -14.8327
            5   C1b C    27.8908  -14.1395
            6   N2y N    25.4682  -14.1273 #+
            7   C2y C    25.4753  -12.7287
            8   C8x C    37.3591  -15.6628
            9   C8x C    38.7512  -15.6673
            10  C8y C    38.7590  -13.2559
            11  C8y C    39.4490  -14.4628
            12  C8x C    40.8391  -14.4687
            13  C8x C    41.5393  -13.2676
            14  C8x C    40.8493  -12.0607
            15  C8x C    39.4592  -12.0550
            16  C8y C    36.6669  -14.4550
            17  C8y C    37.3630  -13.2522
            18  C1z C    36.4341  -12.2184
            19  C8x C    21.8695  -15.6055
            20  C8x C    23.2617  -15.6100
            21  C8y C    21.1772  -14.3977
            22  C8y C    21.8753  -13.1988
            23  C8x C    21.1861  -11.9948
            24  C8x C    19.7987  -11.9897
            25  C8x C    19.1006  -13.1886
            26  C8x C    19.7899  -14.3926
            27  C8y C    23.2693  -13.1988
            28  C8y C    23.9671  -14.4056
            29  C1z C    24.2015  -12.1623
            30  C2b C    26.6859  -12.0382
            31  C2b C    27.8936  -12.7438
            32  C2b C    29.1083  -12.0506
            33  C2b C    30.3160  -12.7560
            34  C2b C    31.5307  -12.0628
            35  C2b C    32.7384  -12.7682
            36  C2b C    33.9530  -12.0750
            37  C1b C    29.0983  -14.8449
            38  C1b C    29.0878  -16.2421
            39  S4a S    27.8713  -16.9321
            40  C1b C    32.7526  -14.1905
            41  C1b C    31.5441  -14.8944
            42  C1b C    31.6017  -16.2914
            43  S4a S    32.8067  -17.0014
            44  O1d O    26.6508  -17.6195 #-
            45  O1d O    28.8547  -17.9162
            46  O1d O    26.8697  -15.9312
            47  O1d O    34.0105  -17.6972 #-
            48  O1d O    31.8066  -17.9867
            49  O1d O    33.7915  -16.0019
            50  C1a C    24.8920  -10.9444
            51  C1a C    23.2037  -11.1633
            52  C1a C    37.6417  -11.5094
            53  C1a C    35.7275  -11.0009
            54  Z   Na   35.9224  -17.7755 #+
BOND        58
            1    25  26 1
            2    26  21 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    27  28 2
            7     7  29 1
            8    29  27 1
            9    13  14 2
            10    7  30 1
            11   14  15 1
            12   30  31 2
            13   15  10 2
            14   31  32 1
            15    1   2 1
            16   32  33 2
            17   16   8 1
            18   33  34 1
            19    8   9 2
            20   34  35 2
            21   16  17 2
            22   35  36 1
            23   36   2 2
            24   28   6 1
            25    1  16 1
            26   17  18 1
            27    5  37 1
            28   18   2 1
            29   37  38 1
            30    9  11 1
            31   38  39 1
            32   10  17 1
            33    3  40 1
            34   21  19 1
            35   40  41 1
            36   19  20 2
            37   41  42 1
            38   20  28 1
            39   42  43 1
            40   27  22 1
            41   39  44 1
            42    4   5 1
            43   39  45 2
            44   39  46 2
            45    4   6 1
            46   43  47 1
            47    1   3 1
            48   43  48 2
            49    6   7 2
            50   43  49 2
            51   29  50 1
            52   21  22 1
            53   29  51 1
            54   22  23 2
            55   18  52 1
            56   23  24 1
            57   18  53 1
            58   24  25 2
///
ENTRY       D01343                      Drug
NAME        Dimethindene maleate (USAN);
            Dimetindene maleate (JAN);
            Forhistal maleate (TN)
FORMULA     C20H24N2. C4H4O4
EXACT_MASS  408.2049
MOL_WEIGHT  408.4901
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA13 R06AB03
            Chemical structure group: DG00386
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 3614-69-5
            PubChem: 7848406
            ChEBI: 31500
            LigandBox: D01343
            NIKKAJI: J220.175E
ATOM        30
            1   C8x C    20.8688  -16.1854
            2   C8x C    20.8688  -17.5844
            3   C8x C    22.0834  -18.2840
            4   C8x C    22.0834  -15.4859
            5   C8y C    23.2908  -16.1854
            6   C8y C    23.2848  -17.5878
            7   C1x C    24.6169  -18.0269
            8   C2y C    25.4458  -16.8956
            9   C2y C    24.6264  -15.7575
            10  C1b C    26.8449  -16.9014
            11  C1b C    27.5393  -18.1159
            12  N1c N    28.9383  -18.1217
            13  C1a C    29.6330  -19.3362
            14  C1a C    29.6430  -16.9131
            15  C1c C    24.6137  -14.3553
            16  C8y C    25.8191  -13.6449
            17  C1a C    23.3959  -13.6668
            18  C8x C    27.0316  -14.3356
            19  C8x C    28.2368  -13.6252
            20  C8x C    28.2242  -12.2262
            21  C8x C    27.0063  -11.5377
            22  N5x N    25.8011  -12.2481
            23  C6a C    38.0303  -15.9960
            24  C2b C    37.3506  -14.8187
            25  O6a O    37.3564  -17.1788
            26  O6a O    39.3971  -16.0600
            27  C2b C    35.7114  -14.8245
            28  C6a C    35.0375  -16.0075
            29  O6a O    33.6707  -16.0075
            30  O6a O    35.7231  -17.1846
BOND        31
            1    12  14 1
            2     2   3 1
            3     9  15 1
            4     3   6 2
            5    15  16 1
            6     5   6 1
            7    15  17 1
            8     6   7 1
            9     7   8 1
            10    8   9 2
            11    9   5 1
            12    5   4 2
            13   16  18 2
            14   18  19 1
            15   19  20 2
            16   20  21 1
            17   21  22 2
            18   22  16 1
            19    8  10 1
            20    4   1 1
            21   10  11 1
            22   11  12 1
            23   12  13 1
            24    1   2 2
            25   23  24 1
            26   23  25 1
            27   23  26 2
            28   24  27 2
            29   27  28 1
            30   28  29 1
            31   28  30 2
///
ENTRY       D01344                      Drug
NAME        Fenbufen (JP18/USAN/INN)
FORMULA     C16H14O3
EXACT_MASS  254.0943
MOL_WEIGHT  254.2806
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE05
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 36330-85-5
            PubChem: 7848407
            ChEBI: 31599
            LigandBox: D01344
            NIKKAJI: J3.182H
ATOM        19
            1   C8x C    25.2762  -16.6847
            2   C8x C    25.2762  -18.0849
            3   C8x C    26.4918  -18.7850
            4   C8x C    27.7003  -18.0849
            5   C8y C    27.7003  -16.6847
            6   C8x C    26.4918  -15.9845
            7   C8y C    28.9135  -15.9856
            8   C8x C    30.1234  -16.6882
            9   C8x C    31.3366  -15.9889
            10  C8y C    31.3377  -14.5887
            11  C8x C    30.1255  -13.8877
            12  C8x C    28.9124  -14.5868
            13  C5a C    32.5508  -13.8894
            14  C1b C    33.7628  -14.5906
            15  O5a O    32.5518  -12.4892
            16  C1b C    34.9760  -13.8913
            17  C6a C    36.1881  -14.5923
            18  O6a O    37.4014  -13.8932
            19  O6a O    36.1871  -15.9925
BOND        20
            1     5   6 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8     6   1 1
            9    10  13 1
            10   13  14 1
            11    5   7 1
            12   13  15 2
            13    1   2 2
            14   14  16 1
            15    2   3 1
            16   16  17 1
            17    3   4 2
            18   17  18 1
            19    4   5 1
            20   17  19 2
///
ENTRY       D01345                      Drug
NAME        Chlorhexidine hydrochloride (JP18/USP);
            Dantroche hibitane (TN)
FORMULA     C22H30Cl2N10. 2HCl
EXACT_MASS  576.1566
MOL_WEIGHT  578.3685
REMARK      ATC code: A01AB03 B05CA02 D08AC02 D09AA12 R02AA05 S01AX09 S02AA09 S03AA04
            Chemical structure group: DG00001
            Product (DG00001): D00858<JP/US>
            Product (mixture): D04425<JP>
EFFICACY    Antibacterial, Disinfectant, Cell membrane function inhibitor
COMMENT     Biguanide
TARGET      Lipopolysaccharide
            Lipoteichoic acid
DBLINKS     CAS: 3697-42-5
            PubChem: 7848408
            ChEBI: 31393
            LigandBox: D01345
            NIKKAJI: J244.665K
ATOM        36
            1   C8y C    14.4119  -15.6024
            2   N1b N    15.6268  -16.2923
            3   C8x C    13.2047  -16.3000
            4   C8x C    14.4119  -14.1995
            5   C2c C    16.8338  -15.5947
            6   C8x C    11.9897  -15.6024
            7   C8x C    13.2047  -13.4939
            8   N1b N    18.0488  -16.2923
            9   N2a N    16.8338  -14.1995
            10  C8y C    11.9897  -14.1995
            11  C2c C    19.2635  -15.5947
            12  X   Cl   10.7768  -13.4939
            13  N1b N    20.4784  -16.2923
            14  N2a N    19.2635  -14.1915
            15  C1b C    21.6934  -15.5947
            16  C1b C    22.9083  -16.2923
            17  C1b C    24.1233  -15.5947
            18  C1b C    25.3381  -16.2923
            19  C1b C    26.5451  -15.5947
            20  C1b C    27.7600  -16.2843
            21  N1b N    28.9750  -15.5867
            22  C2c C    30.1899  -16.2843
            23  N1b N    31.4047  -15.5867
            24  N2a N    30.1899  -17.6875
            25  C2c C    32.6196  -16.2843
            26  N1b N    33.8345  -15.5867
            27  N2a N    32.6196  -17.6875
            28  C8y C    35.0415  -16.2843
            29  C8x C    35.1038  -17.6795
            30  C8x C    36.2488  -15.5790
            31  C8x C    36.2488  -18.3771
            32  C8x C    37.4637  -16.2766
            33  C8y C    37.4637  -17.6718
            34  X   Cl   38.6784  -18.3771
            35  X   Cl   37.5900  -14.4200
            36  X   Cl   37.5900  -14.4200
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
BRACKET     1    36.0500  -15.1200   36.0500  -13.7200
            1    38.3600  -13.7200   38.3600  -15.1200
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D01346                      Drug
NAME        Bentiromide (JAN/USAN/INN);
            PFD (TN)
FORMULA     C23H20N2O5
EXACT_MASS  404.1372
MOL_WEIGHT  404.4153
REMARK      Therapeutic category: 7229
            ATC code: V04CK03
            Product: D01346<JP>
EFFICACY    Diagnostic aid (pancreas function determination)
DBLINKS     CAS: 37106-97-1
            PubChem: 7848409
            ChEBI: 31263
            LigandBox: D01346
            NIKKAJI: J3.184D
ATOM        30
            1   C8y C    15.1304  -16.9897
            2   C8x C    15.1304  -18.3902
            3   C8x C    16.3461  -19.0904
            4   C8y C    17.5547  -18.3902
            5   C8x C    17.5547  -16.9897
            6   C8x C    16.3461  -16.2895
            7   O1a O    13.9180  -16.2889
            8   C1b C    18.7680  -19.0895
            9   C1c C    19.9804  -18.3883
            10  C5a C    21.1937  -19.0876
            11  N1b N    22.4059  -18.3866
            12  O5a O    21.1947  -20.4881
            13  C8y C    23.6192  -19.0858
            14  C8x C    23.6187  -20.4835
            15  C8x C    24.8319  -21.1828
            16  C8y C    26.0442  -20.4816
            17  C8x C    26.0432  -19.0812
            18  C8x C    24.8299  -18.3820
            19  C6a C    27.2576  -21.1810
            20  O6a O    27.2586  -22.5814
            21  O6a O    28.4697  -20.4799
            22  N1b N    19.9793  -16.9879
            23  C5a C    21.1915  -16.2868
            24  C8y C    21.1905  -14.8864
            25  O5a O    22.4048  -16.9862
            26  C8x C    22.4018  -14.1932
            27  C8x C    22.4008  -12.7928
            28  C8x C    21.1874  -12.0936
            29  C8x C    19.9753  -12.7946
            30  C8x C    19.9763  -14.1950
BOND        32
            1     4   8 1
            2     2   3 1
            3    13  14 2
            4    14  15 1
            5    15  16 2
            6    16  17 1
            7    17  18 2
            8    18  13 1
            9     8   9 1
            10   16  19 1
            11    3   4 2
            12   19  20 2
            13    9  10 1
            14   19  21 1
            15    4   5 1
            16    9  22 1
            17   10  11 1
            18   22  23 1
            19    5   6 2
            20   23  24 1
            21   10  12 2
            22   23  25 2
            23    6   1 1
            24   11  13 1
            25    1   7 1
            26    1   2 2
            27   24  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  24 1
///
ENTRY       D01347                      Drug
NAME        Tramazoline hydrochloride (JAN/USAN);
            Towk (TN)
FORMULA     C13H17N3. HCl
EXACT_MASS  251.1189
MOL_WEIGHT  251.7551
REMARK      Therapeutic category: 1324
            ATC code: R01AA09
            Chemical structure group: DG01033
            Product (DG01033): D01347<JP>
EFFICACY    Vasoconstrictor, alpha-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 3715-90-0
            PubChem: 7848410
            ChEBI: 32251
            LigandBox: D01347
            NIKKAJI: J220.204B
ATOM        17
            1   X   Cl   29.8200  -27.7900
            2   C1x C    21.7700  -26.2500
            3   C1x C    21.7700  -27.6500
            4   C1x C    22.9824  -28.3500
            5   C8y C    24.1949  -27.6500
            6   C8y C    24.1949  -26.2500
            7   C1x C    22.9824  -25.5500
            8   C8x C    25.4073  -28.3500
            9   C8x C    26.6197  -27.6500
            10  C8x C    26.6197  -26.2500
            11  C8y C    25.4073  -25.5500
            12  N1b N    25.4073  -24.1500
            13  C2y C    26.6218  -23.4488
            14  N1x N    27.9323  -23.8800
            15  C1x C    28.7495  -22.7673
            16  C1x C    27.9438  -21.6463
            17  N2x N    26.6286  -22.0661
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 2
///
ENTRY       D01348                      Drug
NAME        Terguride (JAN/INN);
            Teluron (TN)
FORMULA     C20H28N4O
EXACT_MASS  340.2263
MOL_WEIGHT  340.4625
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
REMARK      ATC code: G02CB06
EFFICACY    Antihyperprolactinemia, Dopamine D2 receptor agonist, Prolactin inhibitor
TARGET      DRD2 [HSA:1813] [KO:K04145]
            PRL [HSA:5617] [KO:K05439]
INTERACTION  
DBLINKS     CAS: 37686-84-3
            PubChem: 7848411
            ChEBI: 32193
            LigandBox: D01348
            NIKKAJI: J32.502C
ATOM        25
            1   C8x C    21.4545  -21.8126
            2   C8x C    22.5843  -19.7253
            3   C8x C    21.4181  -20.4396
            4   C8y C    23.7901  -20.3779
            5   C1x C    26.1908  -21.6881
            6   C1y C    24.9576  -19.6660
            7   C1y C    26.1496  -20.3233
            8   N1y N    27.3149  -19.6195
            9   C1x C    27.2881  -18.2586
            10  C1y C    26.0959  -17.6012
            11  C1x C    25.0006  -18.3049
            12  C1a C    28.5156  -20.2816
            13  N1b N    26.0690  -16.2305
            14  C5a C    27.2426  -15.5217
            15  N1c N    27.2155  -14.1510
            16  O5a O    28.4431  -16.1836
            17  C1b C    28.3891  -13.4422
            18  C1b C    26.0150  -13.4889
            19  C1a C    26.0579  -12.1182
            20  C1a C    28.4322  -12.0713
            21  C8y C    23.8207  -21.7430
            22  C8y C    22.6625  -22.4578
            23  C8y C    25.0189  -22.3886
            24  N4x N    22.6554  -23.8240
            25  C8x C    25.0097  -23.8248
BOND        28
            1     8  12 1
            2     5   7 1
            3    10  13 1 #Down
            4     6   4 1
            5    13  14 1
            6     4   2 1
            7    14  15 1
            8     2   3 2
            9    14  16 2
            10    3   1 1
            11   15  17 1
            12   15  18 1
            13    1  22 2
            14   18  19 1
            15    4  21 2
            16   17  20 1
            17    6   7 1
            18    7   8 1
            19    8   9 1
            20    9  10 1
            21   10  11 1
            22   21  22 1
            23   23  21 1
            24   11   6 1
            25   22  24 1
            26   23   5 1
            27   23  25 2
            28   24  25 1
///
ENTRY       D01349                      Drug
NAME        Pirbuterol hydrochloride (JAN/USAN)
FORMULA     C12H20N2O3. 2HCl
EXACT_MASS  312.1007
MOL_WEIGHT  313.2207
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC08 R03CC07
            Chemical structure group: DG01048
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 38029-10-6
            PubChem: 7848412
            ChEBI: 32012
            LigandBox: D01349
            NIKKAJI: J268.873E
ATOM        19
            1   X   Cl   25.4800  -16.6600
            2   C8y C    15.3300  -16.8000
            3   N5x N    14.0700  -17.5000
            4   C1c C    16.5200  -17.5000
            5   C8x C    15.3300  -15.4000
            6   C8y C    12.8800  -16.8000
            7   C1b C    17.7100  -16.8000
            8   O1a O    16.5200  -18.9000
            9   C8x C    14.0700  -14.7000
            10  C8y C    12.8800  -15.4000
            11  C1b C    11.6900  -17.5000
            12  N1b N    18.9000  -17.5000
            13  O1a O    11.6900  -14.7000
            14  O1a O    10.3600  -16.8000
            15  C1d C    20.1600  -16.8000
            16  C1a C    21.3500  -16.1000
            17  C1a C    20.8600  -17.9900
            18  C1a C    19.4600  -15.6100
            19  X   Cl   25.4800  -16.6600
BOND        17
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     4   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     6  11 1
            10    7  12 1
            11   10  13 1
            12   11  14 1
            13   12  15 1
            14    9  10 2
            15   15  16 1
            16   15  17 1
            17   15  18 1
BRACKET     1    23.7300  -17.4300   23.7300  -15.7500
            1    26.3900  -15.7500   26.3900  -17.4300
            1  2
  ORIGINAL  1    1
  REPEAT    1   19
///
ENTRY       D01350                      Drug
NAME        Streptomycin sulfate (JP18/USP);
            Streptomycin sulfate (TN)
FORMULA     (C21H39N7O12)2. 3H2SO4
EXACT_MASS  1456.4335
MOL_WEIGHT  1457.3836
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
             DG01966  Antitubercular
REMARK      Therapeutic category: 6161
            ATC code: A07AA04 J01GA01
            Chemical structure group: DG00082
            Product (DG00082): D01350<JP/US>
EFFICACY    Antibacterial (tuberculostatic), Antibiotic, Protein biosynthesis inhibitor
  DISEASE   Tuberculosis [DS:H00342]
            Plague [DS:H00297]
            Tularemia [DS:H00312]
            Brucellosis [DS:H00325]
            Donovanosis, Granuloma inguinale [DS:H01415]
            Chancroid [DS:H00305]
            Endocardial infection [DS:H00334]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 3810-74-0
            PubChem: 7848413
            ChEBI: 32158
            LigandBox: D01350
            NIKKAJI: J311.553D
ATOM        95
            1   O1d O    16.9199  -15.1376
            2   S4a S    18.3197  -15.1376
            3   O1d O    18.3126  -16.5374
            4   O1d O    19.7196  -15.1376
            5   O1d O    18.3126  -13.7377
            6   C1y C     7.9748  -17.3139
            7   C1y C     8.3840  -16.0619
            8   C1z C     6.6623  -17.3139
            9   O2a O     9.6542  -18.4157
            10  O2a O     9.9192  -14.7014
            11  O2x O     7.3126  -15.2974
            12  C1y C     6.2652  -16.0619
            13  C4a C     5.3562  -18.0424
            14  O1a O     6.6684  -18.5720
            15  C1y C     8.5706  -20.4924
            16  C1y C     9.8890  -13.0759
            17  C1a C     5.0190  -15.6525
            18  O4a O     4.2303  -17.3741
            19  C1y C     8.5706  -21.8167
            20  O2x O     7.4208  -19.8364
            21  C1y C     8.7572  -12.4078
            22  C1y C    11.0388  -12.4078
            23  C1y C     7.4208  -22.4850
            24  C1y C     6.2891  -20.4924
            25  C1y C     8.7572  -11.0835
            26  N1b N     6.9273  -13.2264
            27  C1y C    11.0388  -11.0835
            28  O1a O    12.1705  -13.0580
            29  C1y C     6.2891  -21.8167
            30  O1a O     7.4208  -23.7973
            31  C1b C     5.1575  -19.8364
            32  C1y C     9.8890  -10.4272
            33  O1a O     7.8409  -10.3508
            34  C2c C     5.7955  -12.5703
            35  O1a O    12.1705  -10.4213
            36  O1a O     5.1513  -22.4670
            37  O1a O     4.0196  -20.4924
            38  N1b N     9.8830   -9.1149
            39  N1a N     4.6578  -13.2204
            40  N2a N     5.8015  -11.2581
            41  C2c C     8.7513   -8.4648
            42  N2a N     8.7452   -7.1585
            43  N1a N     7.6195   -9.1209
            44  N1b N     9.7777  -22.5113
            45  C1a C    10.9870  -21.8106
            46  O1d O    16.9199  -15.1376
            47  S4a S    18.3197  -15.1376
            48  O1d O    18.3126  -16.5374
            49  O1d O    19.7196  -15.1376
            50  O1d O    18.3126  -13.7377
            51  O1d O    16.9199  -15.1376
            52  S4a S    18.3197  -15.1376
            53  O1d O    18.3126  -16.5374
            54  O1d O    19.7196  -15.1376
            55  O1d O    18.3126  -13.7377
            56  C1y C     7.9748  -17.3139
            57  C1y C     8.3840  -16.0619
            58  O2a O     9.9192  -14.7014
            59  C1y C     9.8890  -13.0759
            60  C1y C     8.7572  -12.4078
            61  C1y C     8.7572  -11.0835
            62  C1y C     9.8890  -10.4272
            63  N1b N     9.8830   -9.1149
            64  C2c C     8.7513   -8.4648
            65  N2a N     8.7452   -7.1585
            66  N1a N     7.6195   -9.1209
            67  C1y C    11.0388  -11.0835
            68  C1y C    11.0388  -12.4078
            69  O1a O    12.1705  -13.0580
            70  O1a O    12.1705  -10.4213
            71  O1a O     7.8409  -10.3508
            72  N1b N     6.9273  -13.2264
            73  C2c C     5.7955  -12.5703
            74  N1a N     4.6578  -13.2204
            75  N2a N     5.8015  -11.2581
            76  O2x O     7.3126  -15.2974
            77  C1y C     6.2652  -16.0619
            78  C1z C     6.6623  -17.3139
            79  C4a C     5.3562  -18.0424
            80  O4a O     4.2303  -17.3741
            81  O1a O     6.6684  -18.5720
            82  C1a C     5.0190  -15.6525
            83  O2a O     9.6542  -18.4157
            84  C1y C     8.5706  -20.4924
            85  C1y C     8.5706  -21.8167
            86  C1y C     7.4208  -22.4850
            87  C1y C     6.2891  -21.8167
            88  O1a O     5.1513  -22.4670
            89  C1y C     6.2891  -20.4924
            90  O2x O     7.4208  -19.8364
            91  C1b C     5.1575  -19.8364
            92  O1a O     4.0196  -20.4924
            93  O1a O     7.4208  -23.7973
            94  N1b N     9.7777  -22.5113
            95  C1a C    10.9870  -21.8106
BOND        96
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2
            5    46  47 1
            6    47  48 2
            7    47  49 1
            8    47  50 2
            9    51  52 1
            10   52  53 2
            11   52  54 1
            12   52  55 2
            13    6   7 1
            14    6   8 1
            15    6   9 1 #Down
            16    7  10 1 #Up
            17    7  11 1
            18    8  12 1
            19    8  13 1 #Up
            20    8  14 1
            21   15   9 1 #Up
            22   16  10 1 #Down
            23   12  17 1 #Down
            24   13  18 2
            25   15  19 1
            26   15  20 1
            27   16  21 1
            28   16  22 1
            29   19  23 1
            30   20  24 1
            31   21  25 1
            32   21  26 1 #Up
            33   22  27 1
            34   22  28 1 #Up
            35   23  29 1
            36   23  30 1 #Down
            37   24  31 1 #Down
            38   25  32 1
            39   25  33 1 #Down
            40   26  34 1
            41   27  35 1 #Down
            42   29  36 1 #Up
            43   31  37 1
            44   32  38 1 #Up
            45   34  39 1
            46   34  40 2
            47   38  41 1
            48   41  42 2
            49   41  43 1
            50   11  12 1
            51   24  29 1
            52   27  32 1
            53   19  44 1 #Up
            54   44  45 1
            55   56  57 1
            56   56  78 1
            57   56  83 1 #Down
            58   57  58 1 #Up
            59   57  76 1
            60   78  77 1
            61   78  79 1 #Up
            62   78  81 1
            63   84  83 1 #Up
            64   59  58 1 #Down
            65   77  82 1 #Down
            66   79  80 2
            67   84  85 1
            68   84  90 1
            69   59  60 1
            70   59  68 1
            71   85  86 1
            72   90  89 1
            73   60  61 1
            74   60  72 1 #Up
            75   68  67 1
            76   68  69 1 #Up
            77   86  87 1
            78   86  93 1 #Down
            79   89  91 1 #Down
            80   61  62 1
            81   61  71 1 #Down
            82   72  73 1
            83   67  70 1 #Down
            84   87  88 1 #Up
            85   91  92 1
            86   62  63 1 #Up
            87   73  74 1
            88   73  75 2
            89   63  64 1
            90   64  65 2
            91   64  66 1
            92   76  77 1
            93   89  87 1
            94   67  62 1
            95   85  94 1 #Up
            96   94  95 1
BRACKET     1    15.5400  -17.5000   15.5400  -12.8800
            1    21.0000  -12.8800   21.0000  -17.5000
            1  3
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   46  47  48  49  50  51  52  53  54  55
            2     2.2400  -24.4300    2.2400   -6.3000
            2    13.7900   -6.3000   13.7900  -24.4300
            2  2
  ORIGINAL  2    6   7  10  16  21  25  32  38  41  42  43  27  22  28  35  33
            2   26  34  39  40  11  12   8  13  18  14  17   9  15  19  23  29
            2   36  24  20  31  37  30  44  45
  REPEAT    2   56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71
            2   72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87
            2   88  89  90  91  92  93  94  95
///
ENTRY       D01351                      Drug
NAME        Glafenine (JAN/INN)
FORMULA     C19H17ClN2O4
EXACT_MASS  372.0877
MOL_WEIGHT  372.8023
REMARK      ATC code: N02BG03
EFFICACY    Anti-inflammatory
COMMENT     Fenamic acid derivative
            Non-steroidal anti-inflammatory drug (NSAID)
DBLINKS     CAS: 3820-67-5
            PubChem: 7848414
            ChEBI: 31653
            LigandBox: D01351
            NIKKAJI: J3.409F
ATOM        26
            1   C8y C    47.6700  -23.6600
            2   N5x N    47.6700  -25.0600
            3   C8x C    46.4800  -25.7600
            4   C8x C    45.2200  -25.0600
            5   C8y C    45.2200  -23.6600
            6   C8y C    46.4800  -22.9600
            7   C8x C    42.8400  -25.0600
            8   C8y C    42.8400  -23.6600
            9   N1b N    44.0300  -22.9600
            10  C8x C    41.5800  -25.7600
            11  C8x C    40.3900  -25.0600
            12  C8x C    40.3900  -23.6600
            13  C8y C    41.5800  -22.9600
            14  C8x C    46.4800  -21.5600
            15  C8x C    47.7400  -20.8600
            16  C8y C    48.9300  -21.5600
            17  C8x C    49.0000  -22.9600
            18  X   Cl   50.1200  -20.8600
            19  C7a C    41.5800  -21.5600
            20  O7a O    40.3900  -20.9300
            21  O6a O    42.7700  -20.8600
            22  C1b C    39.2000  -21.6300
            23  C1c C    37.9400  -20.9300
            24  C1b C    36.7500  -21.6300
            25  O1a O    35.5600  -21.0000
            26  O1a O    38.0100  -19.5300
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19    1  17 1
            20   16  18 1
            21   13  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 1
///
ENTRY       D01352                      Drug
NAME        Dinoprost tromethamine (JAN/USP);
            Prostin F2 alpha (TN)
FORMULA     C20H34O5. C4H11NO3
EXACT_MASS  475.3145
MOL_WEIGHT  475.616
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
REMARK      Same as: C12786
            ATC code: G02AD01
            Chemical structure group: DG00447
            Product (DG00447): D00081<JP>
EFFICACY    Oxytocic, Prostaglandin F receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 38562-01-5
            PubChem: 7848415
            ChEBI: 31502
            LigandBox: D01352
            NIKKAJI: J299.272H
ATOM        33
            1   C1y C    22.1239  -14.5461
            2   C1y C    22.1180  -15.9342
            3   C1y C    20.8058  -14.1261
            4   C1b C    23.5295  -13.3037
            5   C1y C    20.8232  -16.3600
            6   C2b C    23.3137  -16.6166
            7   C1x C    20.0008  -15.2518
            8   O1a O    20.3567  -12.7789
            9   C2b C    24.7195  -14.0037
            10  O1a O    20.3858  -17.7191
            11  C2b C    24.5036  -15.9342
            12  C2b C    26.0842  -14.0037
            13  C1c C    25.6934  -16.6166
            14  C1b C    27.2683  -13.3037
            15  C1b C    26.8834  -15.9342
            16  O1a O    25.6934  -17.9931
            17  C1b C    28.4464  -13.9862
            18  C1b C    28.0731  -16.6166
            19  C1b C    29.6364  -13.2980
            20  C1b C    29.2805  -15.9342
            21  C6a C    30.8204  -13.9746
            22  C1b C    30.4528  -16.6166
            23  O6a O    32.0335  -13.2571
            24  O6a O    30.8320  -15.3743
            25  C1a C    31.6602  -15.9342
            26  C1d C    37.9613  -15.2949
            27  C1b C    36.8182  -14.6358
            28  C1b C    37.9613  -16.6422
            29  C1b C    39.1045  -14.6532
            30  N1a N    37.9322  -13.4692
            31  O1a O    35.6750  -15.2949
            32  O1a O    39.1045  -17.3013
            33  O1a O    40.2652  -15.3123
BOND        32
            1    12  14 1
            2    13  15 1
            3    13  16 1 #Down
            4    14  17 1
            5    15  18 1
            6    17  19 1
            7    18  20 1
            8    19  21 1
            9    20  22 1
            10   21  23 1
            11   21  24 2
            12   22  25 1
            13    5   7 1
            14    1   2 1
            15    1   3 1
            16    1   4 1 #Down
            17    2   5 1
            18    2   6 1 #Up
            19    3   7 1
            20    3   8 1 #Down
            21    4   9 1
            22    5  10 1 #Down
            23    6  11 2
            24    9  12 2
            25   11  13 1
            26   26  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
///
ENTRY       D01353                      Drug
NAME        Emorfazone (JP18/INN);
            Pentoil (TN)
FORMULA     C11H17N3O3
EXACT_MASS  239.127
MOL_WEIGHT  239.271
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 38957-41-4
            PubChem: 7848416
            ChEBI: 31535
            LigandBox: D01353
            NIKKAJI: J3.186K
ATOM        17
            1   C8x C    21.7945  -18.7921
            2   C8y C    21.7945  -17.3906
            3   N4y N    24.2207  -18.7921
            4   N5x N    23.0112  -19.4929
            5   N1y N    20.5811  -16.6892
            6   C1x C    19.3699  -17.3928
            7   C1x C    18.1566  -16.6914
            8   O2x O    18.1573  -15.2899
            9   C1x C    19.3714  -14.5898
            10  C1x C    20.5847  -15.2913
            11  C8y C    24.2207  -17.3906
            12  C8y C    23.0078  -16.6958
            13  O2a O    23.0031  -15.2979
            14  C1b C    24.2112  -14.5948
            15  C1a C    25.4242  -15.2896
            16  O5x O    25.4289  -16.6875
            17  C1a C    25.4350  -19.4918
BOND        18
            1     5   6 1
            2     6   7 1
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10   5 1
            7     2   5 1
            8     1   2 1
            9     2  12 2
            10   11   3 1
            11    3   4 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   16  11 2
            17    4   1 2
            18    3  17 1
///
ENTRY       D01354                      Drug
NAME        Fludiazepam (JP18/INN);
            Erispan (TN)
FORMULA     C16H12ClFN2O
EXACT_MASS  302.0622
MOL_WEIGHT  302.7307
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      Therapeutic category: 1124
            ATC code: N05BA17
            Product: D01354<JP>
EFFICACY    Antianxiety, Minor tranquilizer
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 3900-31-0
            PubChem: 7848417
            ChEBI: 31618
            LigandBox: D01354
            NIKKAJI: J3.410J
ATOM        21
            1   C2y C    13.7834  -11.9094
            2   C8y C    12.9413  -10.7998
            3   C8y C    13.2765   -9.4430
            4   N1y N    14.5375   -8.8649
            5   N2x N    15.1892  -11.9346
            6   C5x C    15.7911   -9.4872
            7   C1x C    16.0776  -10.8559
            8   C8x C    12.2694   -8.4746
            9   C8x C    10.9274   -8.8627
            10  C8y C    10.5922  -10.2195
            11  C8x C    11.5993  -11.1876
            12  O5x O    16.8352   -8.5528
            13  X   Cl    9.2274  -10.6139
            14  C8y C    13.1489  -13.1591
            15  C8x C    11.7473  -13.1591
            16  C8x C    11.0473  -14.3716
            17  C8x C    11.7473  -15.5840
            18  C8x C    13.1489  -15.5840
            19  C8y C    13.8489  -14.3716
            20  X   F    15.2598  -14.3717
            21  C1a C    14.5592   -7.4900
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
///
ENTRY       D01355                      Drug
NAME        Tramadol hydrochloride (JP18/USP);
            Ultram (TN)
FORMULA     C16H25NO2. HCl
EXACT_MASS  299.1652
MOL_WEIGHT  299.8361
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1149
            ATC code: N02AX02
            Chemical structure group: DG00824
            Product (DG00824): D01355<JP/US>
            Product (mixture): D09999<JP/US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Phenol ethers
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 36282-47-0
            PubChem: 7848418
            ChEBI: 32250
            LigandBox: D01355
            NIKKAJI: J299.777K
ATOM        20
            1   C1z C    21.0055  -18.6181
            2   C8y C    22.2165  -19.3259
            3   C1y C    21.0114  -17.2258
            4   C1x C    19.7888  -19.3201
            5   O1a O    21.0114  -20.0162
            6   C8x C    23.4274  -18.6298
            7   C8x C    22.2107  -20.7299
            8   C1x C    19.7945  -16.5238
            9   C1b C    22.2222  -16.5238
            10  C1x C    18.5836  -18.6239
            11  C8y C    24.6325  -19.3318
            12  C8x C    23.4215  -21.4319
            13  C1x C    18.5778  -17.2258
            14  N1c N    22.2222  -15.1257
            15  C8x C    24.6384  -20.7359
            16  O2a O    25.8494  -18.6298
            17  C1a C    23.4332  -14.4236
            18  C1a C    21.0114  -14.4236
            19  C1a C    27.0603  -19.3318
            20  X   Cl   31.3776  -18.7645
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19   10  13 1
            20   12  15 1
///
ENTRY       D01356                      Drug
NAME        Glymidine sodium (JAN/USAN/INN)
FORMULA     C13H14N3O4S. Na
EXACT_MASS  331.0603
MOL_WEIGHT  331.3227
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
REMARK      ATC code: A10BC01
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonamide derivative
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 3459-20-9
            PubChem: 7848419
            ChEBI: 31660
            LigandBox: D01356
            NIKKAJI: J526.529K J7.950B
ATOM        22
            1   C8x C    14.6534  -17.5221
            2   C8x C    14.6534  -18.9216
            3   C8x C    15.8684  -19.6214
            4   C8x C    17.0762  -18.9216
            5   C8y C    17.0762  -17.5221
            6   C8x C    15.8684  -16.8224
            7   S4a S    18.2887  -16.8234
            8   N1b N    19.5003  -17.5240 #-
            9   O3c O    19.2760  -15.8257
            10  O3c O    17.2899  -15.8257
            11  C8y C    20.7129  -16.8251
            12  N5x N    21.9207  -17.5260
            13  C8x C    23.1332  -16.8273
            14  C8y C    23.1343  -15.4278
            15  C8x C    21.9227  -14.7270
            16  N5x N    20.7103  -15.4259
            17  O2a O    24.3468  -14.7289
            18  C1b C    25.5582  -15.4295
            19  C1b C    26.7708  -14.7307
            20  O2a O    27.9823  -15.4313
            21  C1a C    29.1949  -14.7324
            22  Z   Na   24.9448  -19.0984 #+
BOND        22
            1     3   4 2
            2     8  11 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     5   7 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  11 1
            13   14  17 1
            14    7   8 1
            15   17  18 1
            16    1   2 2
            17   18  19 1
            18    7   9 2
            19   19  20 1
            20    2   3 1
            21   20  21 1
            22    7  10 2
///
ENTRY       D01357                      Drug
NAME        Betamethasone valerate (JP18/USP);
            Beta-Val (TN);
            Luxiq (TN);
            Rinderon-V (TN)
FORMULA     C27H37FO6
EXACT_MASS  476.2574
MOL_WEIGHT  476.5775
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
            Product (mixture): D04773<JP> D04796<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2152-44-5
            PubChem: 7848420
            ChEBI: 31277
            LigandBox: D01357
            NIKKAJI: J7.337G
ATOM        34
            1   C2x C     5.4764  -10.5555
            2   C5x C     5.4764  -11.9007
            3   C2x C     6.6413  -12.5733
            4   C2y C     7.8063  -11.9007
            5   C1z C     7.8063  -10.5555
            6   C2x C     6.6413   -9.8830
            7   C1x C     8.9713  -12.5733
            8   C1x C    10.1362  -11.9007
            9   C1y C    10.1362  -10.5555
            10  C1z C     8.9713   -9.8830
            11  C1y C    11.3011   -9.8830
            12  C1z C    11.3011   -8.5378
            13  C1x C    10.1362   -7.8652
            14  C1y C     8.9713   -8.5378
            15  C1x C    13.6310   -9.8830
            16  C1y C    13.6310   -8.5378
            17  C1z C    12.4661   -7.8652
            18  C1a C     7.8063   -9.2103
            19  O1a O     7.8083   -7.8664
            20  C1a C    11.3011   -7.1927
            21  C1a C    14.7836   -7.8722
            22  C5a C    12.4661   -6.1138
            23  X   F     8.9713  -11.2281
            24  O7a O    14.2538   -6.7775
            25  O5x O     4.3116  -12.5733
            26  O5a O    13.6350   -5.4390
            27  C1b C    11.3050   -5.4434
            28  C7a C    15.6379   -6.7775
            29  O6a O    16.3156   -7.9508
            30  C1b C    16.3407   -5.5606
            31  C1b C    17.7063   -5.5610
            32  O1a O    10.0592   -6.1628
            33  C1b C    18.4212   -4.3241
            34  C1a C    19.8099   -4.3249
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   24  28 1
            32   28  29 2
            33   28  30 1
            34   30  31 1
            35   27  32 1
            36   31  33 1
            37   33  34 1
///
ENTRY       D01358                      Drug
NAME        Mianserin hydrochloride (JAN/USAN);
            Tetramide (TN)
FORMULA     C18H20N2. HCl
EXACT_MASS  300.1393
MOL_WEIGHT  300.8257
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AX03
            Chemical structure group: DG00951
            Product (DG00951): D01358<JP>
EFFICACY    Antidepressant
COMMENT     Tetracyclic antidepressants
            Antihistaminic
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 21535-47-7
            PubChem: 7848421
            ChEBI: 31843
            LigandBox: D01358
            NIKKAJI: J342.139B
ATOM        21
            1   X   Cl   21.7700  -20.6500
            2   C8y C    19.4600  -15.8900
            3   N1y N    18.5500  -16.9400
            4   C1y C    17.1500  -16.9400
            5   C8y C    16.3100  -15.8200
            6   C8y C    19.1800  -14.4900
            7   C8y C    16.6600  -14.4900
            8   C1x C    17.9200  -13.8600
            9   C8x C    15.6800  -13.5100
            10  C8x C    14.2800  -13.9300
            11  C8x C    14.0000  -15.2600
            12  C8x C    14.9800  -16.2400
            13  C8x C    20.7900  -16.3100
            14  C8x C    21.8400  -15.4000
            15  C8x C    21.5600  -14.0000
            16  C8x C    20.2300  -13.5800
            17  C1x C    16.4500  -18.1300
            18  N1y N    17.1500  -19.3900
            19  C1x C    18.5500  -19.3900
            20  C1x C    19.2500  -18.2000
            21  C1a C    16.4500  -20.5800
BOND        23
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    5  12 2
            13    2  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    6  16 2
            18    4  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22    3  20 1
            23   18  21 1
///
ENTRY       D01359                      Drug
NAME        Etomidoline (JAN/INN);
            Smedolin (TN)
FORMULA     C23H29N3O2
EXACT_MASS  379.226
MOL_WEIGHT  379.4953
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 21590-92-1
            PubChem: 7848422
            ChEBI: 31584
            LigandBox: D01359
            NIKKAJI: J3.152F
ATOM        28
            1   C8x C    30.2592  -14.9592
            2   C8x C    31.6577  -14.9592
            3   C8y C    32.3569  -13.7481
            4   C8x C    31.6577  -12.5372
            5   C8x C    30.2592  -12.5372
            6   C8y C    29.5600  -13.7481
            7   O2a O    33.7553  -13.7481
            8   C1b C    34.4545  -14.9592
            9   C1b C    35.8529  -14.9592
            10  N1y N    36.5521  -16.1703
            11  C1x C    35.8480  -17.3742
            12  C1x C    36.5472  -18.5852
            13  C1x C    37.9456  -18.5852
            14  C1x C    38.6448  -17.3742
            15  C1x C    37.9456  -16.1631
            16  C8x C    23.9568  -15.4811
            17  C8x C    25.1783  -14.7937
            18  C8x C    25.1474  -17.5968
            19  C8x C    23.9412  -16.8825
            20  C8y C    26.3688  -16.9093
            21  C8y C    26.3794  -15.5000
            22  C1y C    27.7231  -15.0749
            23  N1y N    28.5425  -16.2213
            24  C5x C    27.7056  -17.3549
            25  C1b C    29.9409  -16.2321
            26  C1a C    30.6308  -17.4485
            27  O5x O    28.1277  -18.6882
            28  N1b N    28.1655  -13.7485
BOND        31
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15  10 1
            5     1   2 2
            6     7   8 1
            7     2   3 1
            8     8   9 1
            9     3   4 2
            10    9  10 1
            11    4   5 1
            12    5   6 2
            13    6   1 1
            14   20  21 2
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  20 1
            19   16  17 2
            20   17  21 1
            21   20  18 1
            22   18  19 2
            23   19  16 1
            24   23  25 1
            25    3   7 1
            26   25  26 1
            27   10  11 1
            28   24  27 2
            29   11  12 1
            30   22  28 1
            31   28   6 1
///
ENTRY       D01360                      Drug
NAME        Clenbuterol hydrochloride (JAN/USP);
            Spiropent (TN)
FORMULA     C12H18Cl2N2O. HCl
EXACT_MASS  312.0563
MOL_WEIGHT  313.6511
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2259 2590
            ATC code: R03AC14 R03CC13
            Chemical structure group: DG01053
            Product (DG01053): D01360<JP>
EFFICACY    Bronchodilator, Overactive bladder agent, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 21898-19-1
            PubChem: 7848423
            ChEBI: 31410
            LigandBox: D01360
            NIKKAJI: J231.434G
ATOM        18
            1   X   Cl   29.9109  -18.3736
            2   C1d C    28.0218  -15.1576
            3   N1b N    26.7642  -15.8563
            4   C1a C    29.2794  -14.3891
            5   C1b C    25.5765  -15.1576
            6   C1c C    24.3888  -15.8563
            7   C8y C    23.2011  -15.1576
            8   O1a O    24.3888  -17.2536
            9   C8x C    23.2011  -13.7603
            10  C8x C    22.0133  -15.8563
            11  C8y C    22.0133  -13.0617
            12  C8y C    20.7558  -15.1576
            13  C8y C    20.7558  -13.7603
            14  X   Cl   22.0133  -11.6644
            15  X   Cl   19.5680  -15.8563
            16  N1a N    19.5680  -13.0617
            17  C1a C    28.7356  -16.3812
            18  C1a C    27.3251  -13.9634
BOND        17
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     7  10 2
            9     9  11 2
            10   10  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   12  13 2
            15   13  16 1
            16    2  17 1
            17    2  18 1
///
ENTRY       D01361                      Drug
NAME        Erythromycin ethylsuccinate (JP18/USP);
            E.E.S. (TN);
            Eryped (TN);
            Erythrocin W (TN)
FORMULA     C43H75NO16
EXACT_MASS  861.5086
MOL_WEIGHT  862.0527
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C12796
            Therapeutic category: 6141
            ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Listeriosis [DS:H00332]
            Pertussis [DS:H00319]
            Diphtheria [DS:H00343]
            Amebiasis [DS:H00360]
            Syphilis [DS:H00354]
            Legionnaires' disease [DS:H00311]
COMMENT     Active form of prodrug: Erythromycin [DR:D00140]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 1264-62-6
            PubChem: 7848424
            ChEBI: 31555
            LigandBox: D01361
            NIKKAJI: J217.089B
ATOM        60
            1   C1y C    26.6685   -9.4688
            2   C1z C    26.6685   -8.1507
            3   C1y C    25.5236  -10.1224
            4   O2a O    29.1257  -10.4999
            5   C1x C    25.5236   -7.4916
            6   O1a O    27.6627   -7.1957
            7   C1a C    27.9085   -8.5695
            8   C1y C    25.5236  -11.4405
            9   C1a C    24.5850   -9.1345
            10  C1y C    30.3129   -7.8458
            11  C1y C    25.5236   -6.1679
            12  O2a O    26.2385  -12.7531
            13  C1y C    24.3898  -12.0997
            14  C1y C    31.4424   -8.5142
            15  O2x O    30.3246   -6.5282
            16  C5x C    24.3898   -5.5143
            17  C1a C    26.6685   -5.5143
            18  C1y C    27.7044  -13.1571
            19  C7x C    23.2448  -11.4405
            20  C1a C    24.3898  -13.4176
            21  C1y C    32.6564   -7.8745
            22  O7a O    31.5013  -10.6489
            23  C1y C    31.4756   -5.8858
            24  C1y C    23.2448   -6.1679
            25  O5x O    24.3898   -4.1962
            26  C1x C    27.7044  -14.4698
            27  O2x O    28.8495  -12.4982
            28  O7x O    23.2448  -10.1224
            29  O6a O    22.2226  -12.3565
            30  C1x C    32.6027   -6.5617
            31  N1c N    33.7229   -8.5401
            32  C1a C    31.4946   -4.5703
            33  C1y C    23.2448   -7.4916
            34  C1a C    22.1055   -5.5143
            35  C1z C    28.8495  -15.1344
            36  C1y C    29.9831  -13.1571
            37  C1y C    22.1055   -9.4688
            38  C1z C    22.1055   -8.1507
            39  O1a O    24.3898   -8.1507
            40  C1y C    29.9831  -14.4698
            41  O2a O    28.8495  -16.4135
            42  C1a C    30.2457  -16.0840
            43  C1a C    31.1282  -12.5038
            44  C1b C    20.9659  -10.1224
            45  C1a C    20.8990   -8.6979
            46  O1a O    20.8990   -7.4861
            47  O1a O    31.1282  -15.1344
            48  C1a C    29.9106  -17.3407
            49  C1a C    20.9998  -11.2059
            50  C1a C    34.9280   -7.8560
            51  C7a C    32.6580  -11.3274
            52  O6a O    32.6580  -12.6811
            53  C1b C    33.7987  -10.6741
            54  C1b C    34.9498  -11.3443
            55  C1a C    33.7229   -9.8938
            56  C7a C    36.1516  -10.6561
            57  O7a O    37.3309  -11.3426
            58  O6a O    36.0870   -9.2405
            59  C1b C    38.5311  -10.6552
            60  C1a C    39.7112  -11.3421
BOND        62
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   22  51 1
            54   51  52 2
            55   51  53 1
            56   53  54 1
            57   31  55 1
            58   54  56 1
            59   56  57 1
            60   56  58 2
            61   57  59 1
            62   59  60 1
///
ENTRY       D01362                      Drug
NAME        Tulobuterol hydrochloride (JP18);
            Hokunalin (TN);
            Respacal (TN)
FORMULA     C12H18ClNO. HCl
EXACT_MASS  263.0844
MOL_WEIGHT  264.1914
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Same as: C12798
            Therapeutic category: 2259
            ATC code: R03AC11 R03CC11
            Chemical structure group: DG01050
            Product (DG01050): D02151<JP> D01362<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 56776-01-3
            PubChem: 7848425
            ChEBI: 32272
            LigandBox: D01362
            NIKKAJI: J215.395E
ATOM        16
            1   C8x C    12.2500  -16.1700
            2   C8x C    12.2500  -14.7700
            3   C8x C    13.5100  -14.0700
            4   C8y C    14.7000  -14.7700
            5   C8y C    14.7000  -16.1700
            6   C8x C    13.5100  -16.8700
            7   C1c C    15.8900  -16.8700
            8   C1b C    17.1500  -16.1700
            9   O1a O    15.8900  -18.2700
            10  N1b N    18.3400  -16.8700
            11  C1d C    19.5300  -16.1700
            12  C1a C    20.7900  -16.8700
            13  C1a C    19.5300  -14.7700
            14  C1a C    20.7200  -15.4700
            15  X   Cl   15.8900  -14.0700
            16  X   Cl   24.9900  -16.3100
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     7   9 1
            5     3   4 2
            6     8  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   11  13 1
            13   11  14 1
            14    5   7 1
            15    4  15 1
///
ENTRY       D01363                      Drug
NAME        Carboplatin (JP18/USP/INN);
            Paraplatin (TN)
FORMULA     C6H6O4Pt. 2NH3
EXACT_MASS  371.0445
MOL_WEIGHT  371.2545
CLASS       Antineoplastic
             DG01679  Platinum compound
REMARK      Therapeutic category: 4291
            ATC code: L01XA02
            Product: D01363<JP/US>
EFFICACY    Antineoplastic, Cell growth inhibitor
  DISEASE   Ovarian carcinoma [DS:H00027]
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 41575-94-4
            PubChem: 7848426
            ChEBI: 31355
            NIKKAJI: J362.552D
ATOM        13
            1   C1x C    19.7997  -13.7249
            2   C1x C    20.7898  -14.7149
            3   C1x C    21.7798  -13.7249
            4   C1z C    20.7898  -12.7348
            5   O7x O    19.5742  -10.6345
            6   C7x C    19.5742  -12.0347
            7   C7x C    21.9982  -12.0347
            8   O7x O    21.9982  -10.6345
            9   Z   Pt   20.7198   -9.6544
            10  O6a O    18.3618  -12.7354
            11  O6a O    23.2114  -12.7338
            12  N0  N    25.3024  -10.9880
            13  N0  N    25.3732  -13.6753
BOND        12
            1     1   2 1
            2     2   3 1
            3     5   6 1
            4     6   4 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     3   4 1
            10    6  10 2
            11    4   1 1
            12    7  11 2
///
ENTRY       D01364                      Drug
NAME        Ciclopirox olamine (JAN/USP);
            Loprox (TN)
FORMULA     C12H17NO2. C2H7NO
EXACT_MASS  268.1787
MOL_WEIGHT  268.352
REMARK      ATC code: D01AE14 G01AX12
            Chemical structure group: DG00374
            Product (DG00374): D03488<US> D01364<US>
EFFICACY    Antifungal
  DISEASE   Tinea pedis [DS:H01316]
            Tinea cruris [DS:H01316]
            Tinea corporis [DS:H01316]
            Tinea (pityriasis) versicolor [DS:H01334]
COMMENT     Pyridone derivative
DBLINKS     CAS: 41621-49-2
            PubChem: 7848427
            ChEBI: 31398
            LigandBox: D01364
            NIKKAJI: J321.864C
ATOM        19
            1   N4y N    18.8702  -16.2279
            2   C8y C    17.6585  -15.5265
            3   C8x C    17.6616  -14.1239
            4   C8y C    18.8728  -13.4290
            5   C8x C    20.0845  -14.1304
            6   C8y C    20.0850  -15.5267
            7   C1y C    16.4448  -16.2245
            8   C1x C    16.4470  -17.6239
            9   C1x C    15.2335  -18.3221
            10  C1x C    14.0221  -17.6200
            11  C1x C    14.0243  -16.2199
            12  C1x C    15.2380  -15.5219
            13  O5x O    21.2975  -16.2266
            14  O1b O    18.8694  -17.6280
            15  C1a C    18.8753  -12.0289
            16  C1b C    26.7564  -16.3095
            17  C1b C    25.5393  -15.6073
            18  N1a N    27.9678  -15.6073
            19  O1a O    24.3279  -16.3095
BOND        19
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6  13 2
            11    6   1 1
            12    1  14 1
            13    4  15 1
            14    2   7 1
            15    1   2 1
            16    2   3 2
            17   16  17 1
            18   16  18 1
            19   17  19 1
///
ENTRY       D01365                      Drug
NAME        Trepibutone (JP18/INN);
            Supacal (TN)
FORMULA     C16H22O6
EXACT_MASS  310.1416
MOL_WEIGHT  310.3423
REMARK      Therapeutic category: 2369
            ATC code: A03AX09
            Product: D01365<JP>
EFFICACY    Choleretic
DBLINKS     CAS: 41826-92-0
            PubChem: 7848428
            ChEBI: 32255
            LigandBox: D01365
            NIKKAJI: J3.507F
ATOM        22
            1   C8y C    21.9194  -18.6478
            2   C8x C    21.9194  -17.2477
            3   C8y C    23.1349  -16.5477
            4   C8y C    24.3432  -17.2477
            5   C8x C    24.3432  -18.6478
            6   C8y C    23.1349  -19.3479
            7   O2a O    23.0666  -20.7480
            8   O2a O    20.7072  -19.3485
            9   O2a O    23.0666  -15.1476
            10  C1b C    21.8548  -14.4460
            11  C1a C    20.6416  -15.1445
            12  C5a C    25.5561  -16.5485
            13  O5a O    25.5573  -15.1484
            14  C1b C    26.7682  -17.2496
            15  C1b C    27.9812  -16.5504
            16  C6a C    29.1933  -17.2513
            17  O6a O    30.4062  -16.5523
            18  O6a O    29.1921  -18.6514
            19  C1b C    19.4943  -18.6490
            20  C1a C    19.4936  -17.2489
            21  C1b C    21.8548  -21.4495
            22  C1a C    20.6416  -20.7510
BOND        22
            1    10  11 1
            2     5   6 2
            3     4  12 1
            4     6   1 1
            5    12  13 2
            6    12  14 1
            7     6   7 1
            8    14  15 1
            9     1   2 2
            10   15  16 1
            11    1   8 1
            12   16  17 1
            13    2   3 1
            14   16  18 2
            15    3   9 1
            16    8  19 1
            17    3   4 2
            18   19  20 1
            19    9  10 1
            20    7  21 1
            21    4   5 1
            22   21  22 1
///
ENTRY       D01366                      Drug
NAME        Bezafibrate (JP18/USAN/INN);
            Bezatol SR (TN)
FORMULA     C19H20ClNO4
EXACT_MASS  361.1081
MOL_WEIGHT  361.8194
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      Therapeutic category: 2183
            ATC code: C10AB02
            Product: D01366<JP>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 41859-67-0
            PubChem: 7848429
            ChEBI: 47612
            PDB-CCD: PEM
            LigandBox: D01366
            NIKKAJI: J16.626J
ATOM        25
            1   C8x C    20.0827  -19.2413
            2   C8y C    20.0827  -20.6407
            3   C8x C    21.2722  -21.3404
            4   C8x C    22.5316  -20.6407
            5   C8y C    22.5316  -19.2413
            6   C8x C    21.2722  -18.5416
            7   X   Cl   18.8932  -21.3404
            8   C5a C    23.7211  -18.5416
            9   N1b N    24.9106  -19.2413
            10  O5a O    23.7211  -17.1422
            11  C1b C    26.1701  -18.5416
            12  C1b C    27.3596  -19.2413
            13  C8y C    28.5490  -18.5416
            14  C8x C    29.8085  -19.2413
            15  C8x C    30.9980  -18.5416
            16  C8y C    30.9980  -17.1422
            17  C8x C    29.8085  -16.4425
            18  C8x C    28.5490  -17.1422
            19  O2a O    32.1875  -16.4425
            20  C1d C    33.4469  -17.1422
            21  C6a C    34.6364  -16.4425
            22  O6a O    35.8259  -17.1422
            23  O6a O    34.6364  -15.0431
            24  C1a C    32.7472  -18.3541
            25  C1a C    34.1466  -18.3541
BOND        26
            1     6   1 1
            2    12  13 1
            3     2   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  17 1
            11   17  18 2
            12   18  13 1
            13    8   9 1
            14   16  19 1
            15    3   4 2
            16   19  20 1
            17    8  10 2
            18   20  21 1
            19    4   5 1
            20   21  22 1
            21    9  11 1
            22   21  23 2
            23    5   6 2
            24   11  12 1
            25   20  24 1
            26   20  25 1
///
ENTRY       D01367                      Drug
NAME        Fluorometholone (JP18/USP/INN);
            NSC 33001;
            Fluor-op (TN);
            Fml (TN);
            Oxylone (TN)
FORMULA     C22H29FO4
EXACT_MASS  376.205
MOL_WEIGHT  376.4617
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 1315
            ATC code: C05AA06 D07AB06 D07XB04 D10AA01 S01BA07 S01CB05
            Chemical structure group: DG00294
            Product (DG00294): D01367<JP/US> D04221<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 426-13-1
            PubChem: 7848430
            ChEBI: 31625
            LigandBox: D01367
            NIKKAJI: J2.041I
ATOM        27
            1   C2x C     4.2000  -16.3800
            2   C5x C     4.2000  -17.7800
            3   C2x C     5.4124  -18.4800
            4   C2y C     6.6249  -17.7800
            5   C1z C     6.6249  -16.3800
            6   C2x C     5.4124  -15.6800
            7   C1y C     7.8373  -18.4800
            8   C1x C     9.0497  -17.7800
            9   C1y C     9.0497  -16.3800
            10  C1z C     7.8373  -15.6800
            11  C1y C    10.2622  -15.6800
            12  C1z C    10.2622  -14.2800
            13  C1x C     9.0497  -13.5800
            14  C1y C     7.8373  -14.2800
            15  C1x C    12.6870  -15.6800
            16  C1x C    12.6870  -14.2800
            17  C1z C    11.4746  -13.5800
            18  C5a C    11.4746  -12.1800
            19  C1a C    10.2622  -12.8800
            20  O1a O     6.6269  -13.5812
            21  C1a C     6.6249  -14.9800
            22  O1a O    12.6870  -12.8800
            23  C1a C     7.8373  -19.8800
            24  X   F     7.8373  -17.0800
            25  O5x O     2.9876  -18.4800
            26  C1a C    12.6911  -11.4777
            27  O5a O    10.2662  -11.4823
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   14  20 1 #Up
            24    5  21 1 #Up
            25   17  22 1 #Down
            26    7  23 1 #Down
            27   10  24 1 #Down
            28    2  25 2
            29   18  26 1
            30   18  27 2
///
ENTRY       D01368                      Drug
NAME        Cyproterone acetate (JAN/USAN)
FORMULA     C24H29ClO4
EXACT_MASS  416.1754
MOL_WEIGHT  416.9377
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
REMARK      ATC code: G03HA01
            Chemical structure group: DG00475
EFFICACY    Androgen receptor antagonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 427-51-0
            PubChem: 7848431
            ChEBI: 50743
            PDB-CCD: CA4
            LigandBox: D01368
            NIKKAJI: J37.065G
ATOM        29
            1   C1y C     7.2100  -10.9200
            2   C5x C     7.2100  -12.3200
            3   C2x C     8.4224  -13.0200
            4   C2y C     9.6349  -12.3200
            5   C1z C     9.6349  -10.9200
            6   C1y C     8.4224  -10.2200
            7   C2y C    10.8473  -13.0200
            8   C2x C    12.0597  -12.3200
            9   C1y C    12.0597  -10.9200
            10  C1y C    10.8473  -10.2200
            11  C1y C    13.2722  -10.2200
            12  C1z C    13.2722   -8.8200
            13  C1x C    12.0597   -8.1200
            14  C1x C    10.8473   -8.8200
            15  C1x C    15.6970  -10.2200
            16  C1x C    15.6970   -8.8200
            17  C1z C    14.4846   -8.1200
            18  X   Cl   10.8473  -14.4200
            19  O5x O     5.9976  -13.0200
            20  C1a C     9.6349   -9.1700
            21  C1a C    13.2722   -7.4200
            22  C5a C    14.4846   -6.7200
            23  C1x C     7.2100   -9.5200
            24  O7a O    15.6970   -7.4200
            25  C7a C    16.8966   -8.1127
            26  C1a C    18.0859   -7.4260
            27  O6a O    16.8967   -9.5197
            28  O5a O    15.7011   -6.0177
            29  C1a C    13.2762   -6.0223
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1
            22    2  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    1  23 1 #Down
            27    6  23 1 #Down
            28   17  24 1 #Down
            29   24  25 1
            30   25  26 1
            31   25  27 2
            32   22  28 2
            33   22  29 1
///
ENTRY       D01369                      Drug
NAME        Bevantolol hydrochloride (JAN/USAN);
            Calvan (TN);
            Vantol (TN)
FORMULA     C20H27NO4. HCl
EXACT_MASS  381.1707
MOL_WEIGHT  381.8936
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Therapeutic category: 2149
            ATC code: C07AB06
            Product: D01369<JP>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, alpha1 and beta1-Adrenergic receptor antagonist, Calcium channel blocker
COMMENT     anti-anginal
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 42864-78-8
            PubChem: 7848432
            ChEBI: 31282
            LigandBox: D01369
            NIKKAJI: J521.603F
ATOM        26
            1   O2a O    14.4598  -16.6293
            2   C1b C    15.6476  -15.9306
            3   C1c C    16.8355  -16.6293
            4   C1b C    18.0932  -15.9306
            5   O1a O    16.8355  -18.0267
            6   N1b N    19.2810  -16.6293
            7   C1b C    20.4688  -15.9306
            8   C1b C    21.7265  -16.6293
            9   C8y C    22.9144  -15.9306
            10  C8x C    22.9144  -14.5331
            11  C8x C    24.1022  -13.8344
            12  C8y C    25.2900  -14.5331
            13  C8y C    25.2900  -15.9306
            14  C8x C    24.1022  -16.6293
            15  O2a O    26.5478  -13.8344
            16  C1a C    27.7356  -14.5331
            17  O2a O    26.5478  -16.6293
            18  C1a C    27.7356  -15.9306
            19  C8y C    14.4598  -18.0293
            20  C8x C    13.2574  -18.7239
            21  C8y C    13.2578  -20.1239
            22  C8x C    14.4704  -20.8236
            23  C8x C    15.6728  -20.1290
            24  C8x C    15.6724  -18.7290
            25  C1a C    12.0401  -20.8276
            26  X   Cl   24.9306  -20.2698
BOND        26
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     1   2 1
            5     2   3 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    3   4 1
            13   12  15 1
            14   15  16 1
            15    3   5 1
            16   13  17 1
            17   17  18 1
            18    4   6 1
            19    1  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   21  25 1
///
ENTRY       D01370                      Drug
NAME        Cladribine (JAN/USP/INN);
            Leustatin (TN);
            Mavenclad (TN)
FORMULA     C10H12ClN5O3
EXACT_MASS  285.0629
MOL_WEIGHT  285.687
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
REMARK      Therapeutic category: 4291
            ATC code: L01BB04 L04AA40
            Product: D01370<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Hairy-cell leukemia [DS:H00006]
            Multiple sclerosis [DS:H01490]
TARGET      RRM1 [HSA:6240] [KO:K10807]
            DNA polymerase
INTERACTION  
DBLINKS     CAS: 4291-63-8
            PubChem: 7848433
            ChEBI: 567361
            PDB-CCD: CL9
            LigandBox: D01370
            NIKKAJI: J446.344G
ATOM        19
            1   C1y C    13.2977  -19.5392
            2   C1x C    14.6838  -19.5392
            3   C1y C    15.1121  -18.2209
            4   O2x O    13.9907  -17.4062
            5   C1y C    12.8694  -18.2209
            6   N5x N    17.5130  -19.6070
            7   C8y C    17.5130  -18.2209
            8   N4y N    16.3126  -17.5278
            9   C1b C    11.6689  -17.5278
            10  O1a O    10.4685  -18.2209
            11  O1a O    12.4829  -20.6606
            12  C8y C    18.7133  -20.3000
            13  N5x N    19.9138  -19.6070
            14  C8y C    19.9138  -18.2209
            15  C8y C    18.7133  -17.5278
            16  C8x C    16.7284  -16.1436
            17  N5x N    18.2975  -16.1432
            18  X   Cl   18.7133  -21.6877
            19  N1a N    21.1159  -17.5266
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     3   8 1 #Up
            9     5   9 1 #Up
            10    9  10 1
            11    1  11 1 #Down
            12    6  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    7  15 2
            17    8  16 1
            18   15  17 1
            19   16  17 2
            20   12  18 1
            21   14  19 1
///
ENTRY       D01371                      Drug
NAME        Vinpocetine (JAN/USAN/INN)
FORMULA     C22H26N2O2
EXACT_MASS  350.1994
MOL_WEIGHT  350.454
REMARK      ATC code: N06BX18
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Neuroprotectant
COMMENT     Vinca alkaloid
            Treatment of Parkinson's disease and Alzheimer's disease
INTERACTION  
DBLINKS     CAS: 42971-09-5
            PubChem: 7848434
            ChEBI: 32297
            LigandBox: D01371
            NIKKAJI: J3.510F
ATOM        26
            1   C8y C     8.0500  -11.4100
            2   C8y C     8.0500  -10.0100
            3   C8x C     6.8600   -9.3100
            4   C8x C     5.6000  -10.0100
            5   C8x C     5.6000  -11.4100
            6   C8x C     6.8600  -12.1100
            7   N4y N     9.3815  -11.8426
            8   C8y C    10.2044  -10.7100
            9   C8y C     9.3815   -9.5774
            10  C1y C    11.6044  -10.7100
            11  N1y N    12.3044   -9.4976
            12  C1x C    11.6044   -8.2851
            13  C1x C    10.2044   -8.2851
            14  C2y C    10.2044  -13.1349
            15  C2x C    11.6044  -13.1349
            16  C1z C    12.3044  -11.9224
            17  C1x C    13.7044  -11.9224
            18  C1x C    14.4044  -10.7100
            19  C1x C    13.7044   -9.4976
            20  C7a C     9.5238  -14.3746
            21  O6a O     8.1211  -14.3349
            22  O7a O    10.2082  -15.5692
            23  C1b C     9.5197  -16.7523
            24  C1a C    10.2061  -17.9504
            25  C1b C    13.0044  -13.1349
            26  C1a C    14.4198  -13.1346
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16    7  14 1
            17   14  15 2
            18   15  16 1
            19   10  16 1
            20   16  17 1
            21   17  18 1
            22   18  19 1
            23   19  11 1
            24   14  20 1
            25   20  21 2
            26   20  22 1
            27   22  23 1
            28   23  24 1
            29   16  25 1 #Down
            30   25  26 1
///
ENTRY       D01372                      Drug
NAME        Zopiclone (JP18/INN);
            Amoban (TN);
            Zopiclone (TN)
FORMULA     C17H17ClN6O3
EXACT_MASS  388.1051
MOL_WEIGHT  388.8083
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1129
            ATC code: N05CF01
            Product: D01372<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Non-benzodiazepines (cyclopyrrolones)
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 43200-80-2
            PubChem: 7848435
            ChEBI: 32315
            LigandBox: D01372
            NIKKAJI: J16.885H
ATOM        27
            1   C8x C    13.5800  -12.3200
            2   C8x C    13.5800  -13.7200
            3   N5x N    14.7700  -14.4200
            4   C8y C    16.0300  -13.7200
            5   C8y C    16.0300  -12.3200
            6   N5x N    14.7700  -11.6200
            7   C1y C    17.3600  -14.1400
            8   N1y N    18.2000  -13.0200
            9   C5x C    17.3600  -11.9000
            10  C8y C    19.5300  -13.0200
            11  N5x N    20.2300  -11.8300
            12  C8x C    21.6300  -11.8300
            13  C8y C    22.3300  -13.0200
            14  C8x C    21.6300  -14.2100
            15  C8x C    20.2300  -14.2100
            16  O5x O    17.7800  -10.5700
            17  X   Cl   23.7300  -13.0200
            18  O7a O    17.3600  -15.5400
            19  C7a C    18.5500  -16.2400
            20  N1y N    18.5500  -17.6400
            21  O6a O    19.8100  -15.5400
            22  C1x C    17.3600  -18.3400
            23  C1x C    17.3600  -19.7400
            24  N1y N    18.5500  -20.4400
            25  C1x C    19.8100  -19.7400
            26  C1x C    19.8100  -18.3400
            27  C1a C    18.5500  -21.8400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 2
            19   13  17 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23    7  18 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   24  27 1
///
ENTRY       D01373                      Drug
NAME        Formoterol fumarate (USP);
            Foradil (TN)
FORMULA     (C19H24N2O4)2. C4H4O4
EXACT_MASS  804.3582
MOL_WEIGHT  804.8819
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: R03AC13 R03CC15
            Chemical structure group: DG01052
            Product (DG01052): D01373<US> D05277<JP/US>
            Product (mixture): D10295<US> D11036<JP/US> D11584<JP/US> D11857<US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Asthma [DS:H00079]
            Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 43229-80-7
            PubChem: 7848436
            ChEBI: 31633
            LigandBox: D01373
            NIKKAJI: J364.822B
ATOM        58
            1   C6a C    42.5268  -20.4767
            2   C2b C    43.7345  -21.1769
            3   O6a O    41.3191  -21.1769
            4   O6a O    42.5268  -19.0825
            5   C2b C    44.9479  -20.4767
            6   C6a C    46.1556  -21.1769
            7   O6a O    47.3633  -20.4767
            8   O6a O    46.1556  -22.5713
            9   C8y C    24.5700  -21.2100
            10  C8x C    23.3800  -21.9100
            11  C8x C    24.5700  -19.8100
            12  C1c C    25.7600  -21.9100
            13  C8y C    22.1200  -21.2100
            14  C8x C    23.3800  -19.1100
            15  C1b C    27.0200  -21.2100
            16  O1a O    25.7600  -23.3100
            17  C8y C    22.1200  -19.8100
            18  N1b N    20.9300  -21.9100
            19  N1b N    28.2100  -21.9100
            20  O1a O    20.9300  -19.1100
            21  C4a C    19.7400  -21.2100
            22  C1c C    29.4000  -21.2100
            23  O4a O    18.4800  -21.9100
            24  C1b C    30.5900  -21.9100
            25  C1a C    29.4000  -19.8100
            26  C8y C    31.8500  -21.2100
            27  C8x C    31.8500  -19.8100
            28  C8x C    33.0400  -21.9100
            29  C8x C    33.0400  -19.1100
            30  C8x C    34.2300  -21.2100
            31  C8y C    34.2300  -19.8100
            32  O2a O    35.4900  -19.0400
            33  C1a C    36.6800  -19.7400
            34  C8y C    24.5700  -21.2100
            35  C8x C    23.3800  -21.9100
            36  C8y C    22.1200  -21.2100
            37  C8y C    22.1200  -19.8100
            38  O1a O    20.9300  -19.1100
            39  C8x C    23.3800  -19.1100
            40  C8x C    24.5700  -19.8100
            41  N1b N    20.9300  -21.9100
            42  C4a C    19.7400  -21.2100
            43  O4a O    18.4800  -21.9100
            44  C1c C    25.7600  -21.9100
            45  C1b C    27.0200  -21.2100
            46  N1b N    28.2100  -21.9100
            47  C1c C    29.4000  -21.2100
            48  C1b C    30.5900  -21.9100
            49  C8y C    31.8500  -21.2100
            50  C8x C    31.8500  -19.8100
            51  C8x C    33.0400  -19.1100
            52  C8y C    34.2300  -19.8100
            53  O2a O    35.4900  -19.0400
            54  C1a C    36.6800  -19.7400
            55  C8x C    34.2300  -21.2100
            56  C8x C    33.0400  -21.9100
            57  C1a C    29.4000  -19.8100
            58  O1a O    25.7600  -23.3100
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9     9  11 1
            10    9  12 1
            11   10  13 1
            12   11  14 2
            13   12  15 1
            14   12  16 1
            15   13  17 2
            16   13  18 1
            17   15  19 1
            18   17  20 1
            19   18  21 1
            20   19  22 1
            21   21  23 2
            22   22  24 1
            23   22  25 1
            24   24  26 1
            25   26  27 2
            26   26  28 1
            27   27  29 1
            28   28  30 2
            29   29  31 2
            30   31  32 1
            31   32  33 1
            32   14  17 1
            33   30  31 1
            34   34  35 2
            35   34  40 1
            36   34  44 1
            37   35  36 1
            38   40  39 2
            39   44  45 1
            40   44  58 1
            41   36  37 2
            42   36  41 1
            43   45  46 1
            44   37  38 1
            45   41  42 1
            46   46  47 1
            47   42  43 2
            48   47  48 1
            49   47  57 1
            50   48  49 1
            51   49  50 2
            52   49  56 1
            53   50  51 1
            54   56  55 2
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   39  37 1
            59   55  52 1
BRACKET     1    17.2900  -24.0100   17.2900  -17.6400
            1    38.8500  -17.6400   38.8500  -24.0100
            1  2
  ORIGINAL  1    9  10  13  17  20  14  11  18  21  23  12  15  19  22  24  26
            1   27  29  31  32  33  30  28  25  16
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58
///
ENTRY       D01374                      Drug
NAME        Allylestrenol (JAN/INN);
            Perselin (TN)
FORMULA     C21H32O
EXACT_MASS  300.2453
MOL_WEIGHT  300.4782
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C12811
            Therapeutic category: 2479
            ATC code: G03DC01
EFFICACY    Prostatic hyperplasia treatment, Progesterone receptor agonist
COMMENT     Estrene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 432-60-0
            PubChem: 7848437
            ChEBI: 31189
            LigandBox: D01374
            NIKKAJI: J2.042G
ATOM        22
            1   C1x C    12.1800  -11.1300
            2   C1x C    12.1800  -12.5300
            3   C2x C    13.3924  -13.2300
            4   C2y C    14.6049  -12.5300
            5   C1y C    14.6049  -11.1300
            6   C1x C    13.3924  -10.4300
            7   C1x C    15.8173  -13.2300
            8   C1x C    17.0297  -12.5300
            9   C1y C    17.0297  -11.1300
            10  C1y C    15.8173  -10.4300
            11  C1y C    18.2422  -10.4300
            12  C1z C    18.2422   -9.0300
            13  C1x C    17.0297   -8.3300
            14  C1x C    15.8173   -9.0300
            15  C1x C    20.6670  -10.4300
            16  C1x C    20.6670   -9.0300
            17  C1z C    19.4546   -8.3300
            18  C1a C    18.2422   -7.6300
            19  O1a O    19.4546   -6.9300
            20  C1b C    20.6711   -7.6277
            21  C2b C    21.8686   -8.3192
            22  C2a C    23.0549   -7.6343
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 1
            25   21  22 2
///
ENTRY       D01375                      Drug
NAME        Methenolone acetate (USAN);
            Metenolone acetate (JP18);
            Primobolan (TN)
FORMULA     C22H32O3
EXACT_MASS  344.2351
MOL_WEIGHT  344.4877
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 2449
            ATC code: A14AA04
            Chemical structure group: DG00140
            Product (DG00140): D01375<JP>
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 434-05-9
            PubChem: 7848438
            ChEBI: 31828
            LigandBox: D01375
            NIKKAJI: J5.730D
ATOM        25
            1   C2x C    21.5776  -20.7553
            2   C5x C    21.5776  -22.1266
            3   C1x C    22.7680  -22.8123
            4   C2y C    22.7680  -20.0697
            5   C1z C    23.9515  -20.7553
            6   C1y C    23.9457  -22.1266
            7   C1x C    25.1304  -22.8173
            8   C1x C    26.3208  -22.1368
            9   C1y C    25.1422  -20.0747
            10  C1y C    26.3210  -20.7683
            11  C1x C    26.3434  -18.0328
            12  C1x C    25.1533  -18.7070
            13  C1z C    27.5222  -18.7265
            14  C1y C    27.5058  -20.0900
            15  C1x C    29.8674  -20.1185
            16  C1x C    29.8841  -18.7551
            17  C1y C    28.7114  -18.0589
            18  O5x O    20.3904  -22.8128
            19  O7a O    28.7280  -16.6878
            20  C7a C    29.9238  -16.0166
            21  O6a O    29.8704  -14.6453
            22  C1a C    31.1029  -16.7165
            23  C1a C    27.5131  -17.3547
            24  C1a C    23.9394  -19.3840
            25  C1a C    22.7551  -18.6984
BOND        28
            1     3   6 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5    13  14 1
            6    15  16 1
            7    16  17 1
            8    17  13 1
            9    14  15 1
            10    8  10 1
            11    2  18 2
            12    9   5 1
            13    5   4 1
            14    4   1 2
            15    1   2 1
            16   17  19 1 #Up
            17    9  10 1
            18   19  20 1
            19   10  14 1
            20   20  21 2
            21   13  11 1
            22   20  22 1
            23   11  12 1
            24   13  23 1 #Up
            25   12   9 1
            26    5  24 1 #Up
            27    2   3 1
            28    4  25 1
///
ENTRY       D01376                      Drug
NAME        Iodamide (JAN/USAN/INN);
            Jodomiron (TN)
FORMULA     C12H11I3N2O4
EXACT_MASS  627.7853
MOL_WEIGHT  627.9402
REMARK      ATC code: V08AA03
            Chemical structure group: DG01174
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 440-58-4
            PubChem: 7848439
            ChEBI: 31703
            LigandBox: D01376
            NIKKAJI: J5.741J
ATOM        21
            1   C8y C    29.2798  -16.9731
            2   C8y C    29.2798  -18.3732
            3   C8y C    28.0643  -19.0733
            4   C8y C    26.8560  -18.3732
            5   C8y C    26.8560  -16.9731
            6   C8y C    28.0643  -16.2730
            7   X   I    28.0625  -20.4734
            8   X   I    25.6429  -16.2741
            9   X   I    30.4919  -16.2725
            10  C6a C    28.0625  -14.8729
            11  O6a O    26.8490  -14.1744
            12  O6a O    29.2742  -14.1714
            13  C1b C    25.6429  -19.0724
            14  N1b N    24.4308  -18.3715
            15  C5a C    23.2177  -19.0706
            16  C1a C    22.0058  -18.3697
            17  O5a O    23.2167  -20.4707
            18  N1b N    30.4919  -19.0740
            19  C5a C    31.7048  -18.3746
            20  C1a C    32.9170  -19.0751
            21  O5a O    31.7055  -16.9745
BOND        21
            1     4   5 1
            2    10  11 2
            3     5   6 2
            4    10  12 1
            5     6   1 1
            6     4  13 1
            7    13  14 1
            8     3   7 1
            9    14  15 1
            10    1   2 2
            11   15  16 1
            12    5   8 1
            13   15  17 2
            14    2   3 1
            15    2  18 1
            16    1   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    6  10 1
            21   19  21 2
///
ENTRY       D01377                      Drug
NAME        Prifinium bromide (JAN/INN);
            Padrin (TN)
FORMULA     C22H28N. Br
EXACT_MASS  385.1405
MOL_WEIGHT  386.3684
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Same as: C12814
            ATC code: A03AB18
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 4630-95-9
            PubChem: 7848440
            ChEBI: 32052
            LigandBox: D01377
            NIKKAJI: J244.762B
ATOM        24
            1   C8x C    18.8076  -20.2443
            2   C8x C    18.8076  -21.6440
            3   C8x C    20.0227  -22.3438
            4   C8x C    21.2307  -21.6440
            5   C8y C    21.2307  -20.2443
            6   C8x C    20.0227  -19.5445
            7   C2c C    22.4433  -19.5453
            8   C8y C    23.6550  -20.2462
            9   C2y C    22.4444  -18.1457
            10  C8x C    23.6484  -21.6438
            11  C8x C    24.8601  -22.3445
            12  C8x C    26.0726  -21.6457
            13  C8x C    26.0736  -20.2460
            14  C8x C    24.8621  -19.5452
            15  C1x C    23.5749  -17.3210
            16  C1x C    23.1435  -15.9894
            17  N2y N    21.7439  -15.9885 #+
            18  C1y C    21.3102  -17.3193
            19  C1a C    19.9786  -17.7504
            20  C1b C    22.1018  -14.6245
            21  C1b C    20.3417  -15.9817
            22  C1a C    23.4519  -14.2553
            23  C1a C    19.6478  -14.7662
            24  X   Br   27.2622  -16.0806 #-
BOND        25
            1     6   1 1
            2     8  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   8 1
            8     5   7 1
            9     7   8 1
            10    9  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18   9 1
            15    1   2 2
            16   18  19 1
            17    7   9 2
            18   17  20 1
            19    2   3 1
            20   17  21 1
            21    3   4 2
            22   20  22 1
            23    4   5 1
            24   21  23 1
            25    5   6 2
///
ENTRY       D01378                      Drug
NAME        Bufogenin (JAN/INN);
            Resibufogenin
FORMULA     C24H32O4
EXACT_MASS  384.2301
MOL_WEIGHT  384.5085
REMARK      Same as: C17058
EFFICACY    Cardiotonic
DBLINKS     CAS: 465-39-4
            PubChem: 7848441
            ChEBI: 31319
            PDB-CCD: 6JI
            LigandBox: D01378
            NIKKAJI: J2.050H
ATOM        28
            1   C1x C    21.0000  -17.7100
            2   C1y C    21.0000  -19.0400
            3   C1x C    22.1900  -19.7400
            4   C1x C    22.1900  -17.0800
            5   C1z C    23.3100  -17.7100
            6   C1y C    23.3100  -19.0400
            7   C1x C    24.4300  -19.7400
            8   C1x C    25.5500  -19.0400
            9   C1y C    24.4300  -17.0800
            10  C1y C    25.5500  -17.7100
            11  C1x C    25.6200  -15.1200
            12  C1x C    24.4300  -15.7500
            13  C1z C    26.7400  -15.7500
            14  C1x C    28.9800  -15.8200
            15  C1y C    27.8600  -15.1200
            16  C1y C    28.9800  -17.0800
            17  C1z C    26.7400  -17.0800
            18  C8y C    27.8600  -13.7900
            19  C1a C    26.7400  -14.4900
            20  C1a C    23.3100  -16.3800
            21  O1a O    19.8800  -19.7400
            22  C8x C    29.0500  -13.1600
            23  C8x C    29.0500  -11.8300
            24  C8y C    27.9300  -11.2000
            25  O7x O    26.7400  -11.8300
            26  C8x C    26.7400  -13.1600
            27  O6a O    27.9300   -9.8700
            28  O2x O    27.9189  -18.4411
BOND        33
            1     5   6 1
            2    13  17 1
            3    16  14 1
            4    14  15 1
            5    15  13 1
            6     6   7 1
            7     7   8 1
            8     8  10 1
            9     9   5 1
            10   15  18 1
            11    5   4 1
            12   13  19 1 #Up
            13    4   1 1
            14    5  20 1 #Up
            15    1   2 1
            16    2  21 1 #Up
            17    9  10 1
            18   10  17 1
            19   13  11 1
            20   11  12 1
            21   12   9 1
            22   18  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  18 2
            28    2   3 1
            29   24  27 2
            30    3   6 1
            31   17  28 1 #Up
            32   17  16 1
            33   16  28 1 #Up
///
ENTRY       D01379                      Drug
NAME        Proscillaridin (JAN/USAN/INN);
            Talusin (TN)
FORMULA     C30H42O8
EXACT_MASS  530.288
MOL_WEIGHT  530.6497
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01741  Scilla glycoside
REMARK      Same as: C12816
            ATC code: C01AB01
EFFICACY    Cardiotonic
COMMENT     Scilla glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 466-06-8
            PubChem: 7848442
            ChEBI: 32065
            LigandBox: D01379
            NIKKAJI: J2.051F
ATOM        38
            1   C1x C    17.4129  -18.5857
            2   C1y C    17.4129  -19.9683
            3   C2x C    18.6132  -20.6595
            4   C1x C    18.6132  -17.8943
            5   C1z C    19.8064  -18.5857
            6   C2y C    19.8005  -19.9683
            7   C1x C    20.9950  -20.6647
            8   C1x C    22.1953  -19.9785
            9   C1y C    21.0067  -17.8995
            10  C1y C    22.1953  -18.5989
            11  C1x C    22.2179  -15.8408
            12  C1x C    21.0182  -16.5205
            13  C1z C    23.4067  -16.5400
            14  C1x C    25.7878  -16.5689
            15  C1y C    24.6056  -15.8671
            16  C1x C    25.7713  -17.8736
            17  C1z C    23.4024  -17.8572
            18  C8y C    24.6222  -14.4845
            19  C1a C    23.3973  -15.1570
            20  C1a C    19.7941  -17.2029
            21  O2a O    16.2159  -20.6601
            22  C8x C    25.8249  -13.8133
            23  C8x C    25.8416  -12.3606
            24  C8y C    24.6527  -11.7249
            25  O7x O    23.4470  -12.4017
            26  C8x C    23.4304  -13.7842
            27  O6a O    24.6695  -10.3424
            28  O1a O    23.3904  -19.3048
            29  C1y C    15.0182  -19.9696
            30  O2x O    15.0179  -18.5883
            31  C1y C    13.8200  -17.8976
            32  C1y C    12.6230  -18.5895
            33  C1y C    12.6238  -19.9721
            34  C1y C    13.8214  -20.6628
            35  C1a C    13.8194  -16.5150
            36  O1a O    13.8230  -22.0456
            37  O1a O    11.4267  -20.6640
            38  O1a O    11.4253  -17.8988
BOND        43
            1     9   5 1
            2    13  19 1 #Up
            3     5   4 1
            4     5  20 1 #Up
            5     4   1 1
            6     2  21 1 #Up
            7     1   2 1
            8     9  10 1
            9    10  17 1
            10   13  11 1
            11   18  22 1
            12   22  23 2
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  18 2
            17   11  12 1
            18   24  27 2
            19   12   9 1
            20   17  28 1 #Up
            21    2   3 1
            22   29  21 1 #Up
            23    3   6 2
            24    5   6 1
            25   13  17 1
            26   16  14 1
            27   14  15 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  29 1
            34   15  13 1
            35   31  35 1 #Down
            36    6   7 1
            37   34  36 1 #Down
            38    7   8 1
            39   33  37 1 #Down
            40   16  17 1
            41   32  38 1 #Up
            42    8  10 1
            43   15  18 1 #Up
///
ENTRY       D01380                      Drug
NAME        Isopropylantipyrine (JP18);
            Propyphenazone (INN);
            Yoshipyrin (TN)
FORMULA     C14H18N2O
EXACT_MASS  230.1419
MOL_WEIGHT  230.3055
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
REMARK      ATC code: N02BB04
            Product (mixture): D03976<JP> D07585<JP>
EFFICACY    Analgesic, Antipyretic
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 479-92-5
            PubChem: 7848443
            ChEBI: 135538
            LigandBox: D01380
            NIKKAJI: J825G
ATOM        17
            1   C8x C     7.4200  -19.5300
            2   C8x C     7.4200  -20.9300
            3   C8x C     8.6324  -21.6300
            4   C8x C     9.8449  -20.9300
            5   C8y C     9.8449  -19.5300
            6   C8x C     8.6324  -18.8300
            7   N4y N    11.0760  -18.8190
            8   N4y N    11.0760  -17.4190
            9   C8y C    12.4075  -19.2516
            10  C8y C    13.2304  -18.1190
            11  C8y C    12.4075  -16.9864
            12  C1a C     9.9383  -16.5923
            13  C1a C    12.8313  -15.6814
            14  O5x O    12.8379  -20.5764
            15  C1c C    14.6300  -18.1190
            16  C1a C    15.3252  -16.9148
            17  C1a C    15.3347  -19.3397
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12    8  11 1
            13    8  12 1
            14   11  13 1
            15    9  14 2
            16   10  15 1
            17   15  16 1
            18   15  17 1
///
ENTRY       D01381                      Drug
NAME        Crotamiton (JAN/USP/INN);
            Eurax (TN)
FORMULA     C13H17NO
EXACT_MASS  203.131
MOL_WEIGHT  203.2802
REMARK      Therapeutic category: 2649
            Product: D01381<JP/US>
            Product (mixture): D04801<JP>
EFFICACY    Antipruritic, Scabicide
  DISEASE   Scabies [DS:H01519]
DBLINKS     CAS: 483-63-6
            PubChem: 7848444
            ChEBI: 31439
            LigandBox: D01381
            NIKKAJI: J2.055I
ATOM        15
            1   C8x C    16.3587  -15.0899
            2   C8x C    16.3587  -16.4901
            3   C8x C    17.5742  -17.1901
            4   C8y C    18.7825  -16.4901
            5   C8y C    18.7825  -15.0899
            6   C8x C    17.5742  -14.3899
            7   N1c N    19.9956  -14.3907
            8   C5a C    21.2077  -15.0918
            9   C1b C    19.9967  -12.9906
            10  C1a C    21.2098  -12.2915
            11  C2b C    22.4209  -14.3926
            12  O5a O    21.2067  -16.4919
            13  C2b C    23.6328  -15.0935
            14  C1a C    24.8459  -14.3944
            15  C1a C    19.9956  -17.1893
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     7   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8     8  11 1
            9     5   6 2
            10    8  12 2
            11    6   1 1
            12   11  13 2
            13   13  14 1
            14    5   7 1
            15    4  15 1
///
ENTRY       D01382                      Drug
NAME        Metharbital (JAN/INN);
            Gemonil (TN)
FORMULA     C9H14N2O3
EXACT_MASS  198.1004
MOL_WEIGHT  198.2191
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
REMARK      ATC code: N03AA30
EFFICACY    Anticonvulsant
COMMENT     Barbiturate derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 50-11-3
            PubChem: 7848445
            ChEBI: 31827
            LigandBox: D01382
            NIKKAJI: J1.357I
ATOM        14
            1   C1z C    26.4697  -18.3147
            2   C5x C    26.4697  -19.7202
            3   C5x C    25.2566  -17.6149
            4   C1b C    27.8577  -18.3147
            5   C1b C    26.4639  -16.9209
            6   N1y N    25.2566  -20.4201
            7   O5x O    27.6769  -20.4201
            8   N1x N    24.0377  -18.3147
            9   O5x O    25.2450  -16.2094
            10  C1a C    28.5576  -17.1075
            11  C1a C    27.6769  -16.2151
            12  C5x C    24.0377  -19.7202
            13  O5x O    22.8188  -20.4084
            14  C1a C    25.2580  -21.8155
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   12  13 2
            13    8  12 1
            14    6  14 1
///
ENTRY       D01383                      Drug
NAME        Meperidine hydrochloride (USP);
            Pethidine hydrochloride (JP18);
            Demerol (TN)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 8211
            ATC code: N02AB02
            Chemical structure group: DG00816
            Product (DG00816): D01383<JP/US>
            Product (mixture): D03855<JP>
EFFICACY    Analgesic (narcotic), Antispasmodic, Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 50-13-5
            PubChem: 7848446
            ChEBI: 31984
            LigandBox: D01383
            NIKKAJI: J252.879G
ATOM        19
            1   X   Cl   28.2452  -17.0804
            2   C8x C    21.1400  -14.4900
            3   C8y C    21.1400  -15.8900
            4   C8x C    22.3524  -16.5900
            5   C8x C    23.5649  -15.8900
            6   C8x C    23.5649  -14.4900
            7   C8x C    22.3524  -13.7900
            8   C1z C    19.9276  -16.5900
            9   C1x C    18.7321  -15.8996
            10  C1x C    17.5196  -16.5995
            11  N1y N    17.5194  -17.9995
            12  C1x C    18.7149  -18.6899
            13  C1x C    19.9274  -17.9900
            14  C1a C    16.2966  -18.7054
            15  C7a C    20.6276  -17.8024
            16  O7a O    22.0498  -17.8028
            17  O6a O    19.9429  -18.9883
            18  C1b C    22.7397  -18.9983
            19  C1a C    24.1497  -18.9988
BOND        19
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14   11  14 1
            15    8  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 1
///
ENTRY       D01384                      Drug
NAME        Tolciclate (JAN/USAN/INN)
FORMULA     C20H21NOS
EXACT_MASS  323.1344
MOL_WEIGHT  323.4518
REMARK      ATC code: D01AE19
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Thiocarbamete
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 50838-36-3
            PubChem: 7848447
            ChEBI: 32242
            LigandBox: D01384
            NIKKAJI: J4.426A
ATOM        23
            1   C1y C    30.3584  -15.8468
            2   C1x C    29.9009  -17.2607
            3   C8x C    19.5310  -16.5634
            4   C8y C    19.5310  -17.9523
            5   C8x C    20.7367  -18.6467
            6   C8y C    21.9353  -17.9523
            7   C8x C    21.9353  -16.5634
            8   C8x C    20.7367  -15.8690
            9   N1c N    23.1387  -18.6457
            10  C1a C    23.1397  -20.0346
            11  C2c C    24.3408  -17.9504
            12  O2a O    25.5442  -18.6440
            13  S0  S    24.3398  -16.5616
            14  C8y C    26.7465  -17.9486
            15  C8x C    27.9440  -18.6447
            16  C8x C    27.9420  -15.8670
            17  C8x C    26.7396  -16.5622
            18  C8y C    29.1403  -16.5558
            19  C8y C    29.1453  -17.9654
            20  C1y C    30.3684  -18.6659
            21  C1x C    31.5865  -17.9568
            22  C1x C    31.5816  -16.5472
            23  C1a C    18.3285  -18.6472
BOND        26
            1    11  12 1
            2     5   6 2
            3    11  13 2
            4     6   7 1
            5    12  14 1
            6     7   8 2
            7     8   3 1
            8     1   2 1
            9    14  15 2
            10   15  19 1
            11   18  16 1
            12   16  17 2
            13   17  14 1
            14    6   9 1
            15    9  10 1
            16    3   4 2
            17    9  11 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22   1 1
            23    1  18 1
            24    2  20 1
            25    4   5 1
            26    4  23 1
///
ENTRY       D01385                      Drug
NAME        Ibudilast (JP18/INN);
            Ketas (TN)
FORMULA     C14H18N2O
EXACT_MASS  230.1419
MOL_WEIGHT  230.3055
CLASS       Cardiovascular agent
             DG01507  Phosphodiesterase III inhibitor
            Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
REMARK      Therapeutic category: 1319 2190 4490
            ATC code: R03DC04
            Product: D01385<JP>
EFFICACY    Antiallergic, Bronchodilator, Vasodilator, Phosphodiesterase inhibitor, Leukotriene receptor antagonist
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
            PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
            CYSLTR1 [HSA:10800] [KO:K04322]
            PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 50847-11-5
            PubChem: 7848448
            ChEBI: 31684
            PDB-CCD: AVL
            LigandBox: D01385
            NIKKAJI: J22.219D
ATOM        17
            1   C8y C    30.7566  -13.8910
            2   C8x C    27.0075  -12.0480
            3   C8x C    27.0075  -13.4486
            4   C8x C    28.2235  -14.1489
            5   C8x C    28.2235  -11.3477
            6   N4y N    29.4322  -12.0480
            7   C8y C    29.4263  -13.4520
            8   C8y C    31.5895  -12.7592
            9   N5x N    30.7693  -11.6199
            10  C1c C    32.9902  -12.7663
            11  C1a C    33.6842  -13.9831
            12  C1a C    33.6968  -11.5570
            13  C5a C    30.7566  -15.2910
            14  O5a O    29.5382  -15.9946
            15  C1c C    31.9358  -15.9713
            16  C1a C    33.1409  -15.2749
            17  C1a C    31.9362  -17.3599
BOND        18
            1     1   8 1
            2     8   9 2
            3     9   6 1
            4     6   5 1
            5     8  10 1
            6     5   2 2
            7     2   3 1
            8     3   4 2
            9     4   7 1
            10    6   7 1
            11   10  11 1
            12    7   1 2
            13   10  12 1
            14    1  13 1
            15   13  14 2
            16   13  15 1
            17   15  16 1
            18   15  17 1
///
ENTRY       D01386                      Drug
NAME        Ephedrine hydrochloride (JP18/USP);
            Ephedrine hydrochloride (TN)
FORMULA     C10H15NO. HCl
EXACT_MASS  201.092
MOL_WEIGHT  201.6931
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
REMARK      Therapeutic category: 2118 2221
            ATC code: C01CA26 R01AA03 R01AB05 R03CA02 S01FB02
            Chemical structure group: DG00227
            Product (DG00227): D01386<JP/US> D04018<US>
            Product (mixture): D04338<JP>
EFFICACY    Antitussive, Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 50-98-6
            PubChem: 7848449
            ChEBI: 31541
            LigandBox: D01386
            NIKKAJI: J231.451G
ATOM        13
            1   C8x C    17.0325  -17.0009
            2   C8x C    17.0325  -18.4031
            3   C8x C    18.2497  -19.1041
            4   C8x C    19.4598  -18.4031
            5   C8y C    19.4598  -17.0009
            6   C8x C    18.2497  -16.2999
            7   C1c C    20.6653  -16.2999
            8   C1c C    21.8762  -16.9938
            9   N1b N    23.0872  -16.2927
            10  C1a C    24.2981  -16.9867
            11  O1a O    20.6609  -14.8977
            12  C1a C    21.8793  -18.3959
            13  X   Cl   29.1200  -17.5000
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    7  11 1 #Up
            11    5   6 2
            12    8  12 1 #Up
///
ENTRY       D01387                      Drug
NAME        Amcinonide (JAN/USP/INN);
            Cyclocort (TN)
FORMULA     C28H35FO7
EXACT_MASS  502.2367
MOL_WEIGHT  502.5717
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AC11
            Product: D01387<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 51022-69-6
            PubChem: 7848450
            ChEBI: 31199
            LigandBox: D01387
            NIKKAJI: J3.189E
ATOM        36
            1   C2x C    18.6900  -29.1900
            2   C5x C    18.6900  -30.5200
            3   C2x C    19.8800  -31.2200
            4   C2y C    21.0700  -30.5200
            5   C1z C    21.0700  -29.1900
            6   C2x C    19.8800  -28.4900
            7   C1x C    22.2600  -31.2200
            8   C1x C    23.4500  -30.5200
            9   C1y C    23.4500  -29.1900
            10  C1z C    22.2600  -28.4900
            11  C1y C    24.5000  -28.4900
            12  C1z C    24.5000  -27.1600
            13  C1x C    23.4500  -26.4600
            14  C1y C    22.2600  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.5700  -31.2200
            19  C1a C    21.0700  -27.7900
            20  X   F    22.2600  -29.8200
            21  O1a O    21.0700  -26.4600
            22  C1a C    24.5000  -25.7600
            23  C5a C    25.6900  -24.8500
            24  O2x O    27.0900  -25.5500
            25  O5a O    26.8800  -24.2200
            26  C1b C    24.5000  -24.2200
            27  O7a O    23.4500  -24.8500
            28  O2x O    28.2800  -27.1600
            29  C1z C    28.4900  -25.5500
            30  C7a C    22.2600  -24.1500
            31  C1a C    21.0700  -24.8500
            32  O6a O    22.2600  -22.7500
            33  C1x C    28.4900  -24.1500
            34  C1x C    29.8200  -25.9700
            35  C1x C    30.6600  -24.8500
            36  C1x C    29.8200  -23.7300
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   33  29 1
            38   29  34 1
            39   34  35 1
            40   35  36 1
            41   33  36 1
///
ENTRY       D01388                      Drug
NAME        Iotroxic acid (JP18/USAN/INN)
FORMULA     C22H18I6N2O9
EXACT_MASS  1215.528
MOL_WEIGHT  1215.8131
REMARK      ATC code: V08AC02
            Chemical structure group: DG01181
            Product (DG01181): D03902<JP>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 51022-74-3
            PubChem: 7848451
            ChEBI: 31716
            LigandBox: D01388
            NIKKAJI: J21.233D
ATOM        39
            1   C8x C    20.5914  -12.6152
            2   C8y C    20.5914  -11.2113
            3   C8y C    21.8080  -13.3170
            4   C8y C    21.8080  -10.5097
            5   X   I    19.3691  -10.5039
            6   C8y C    23.0248  -12.6212
            7   X   I    21.8721  -14.7207
            8   C8y C    23.0248  -11.2172
            9   C6a C    21.8080   -9.1060
            10  N1b N    24.2414  -13.3113
            11  X   I    24.2414  -10.4982
            12  O6a O    20.5914   -8.4041
            13  O6a O    23.0248   -8.4041
            14  C5a C    25.4521  -12.6095
            15  C1b C    26.6627  -13.3053
            16  O5a O    25.4463  -11.2055
            17  O2a O    27.8733  -12.6033
            18  C1b C    29.0580  -13.2840
            19  C5a C    30.2814  -12.5745
            20  N1b N    31.4659  -13.2554
            21  C8y C    32.6535  -12.5665
            22  O5a O    30.2781  -11.1486
            23  C8y C    33.8684  -13.2648
            24  C8x C    35.0751  -12.5651
            25  C8y C    35.0724  -11.1700
            26  C8y C    33.8576  -10.4717
            27  C8y C    32.6508  -11.1715
            28  X   I    33.8710  -14.6358
            29  X   I    31.4495  -10.4808
            30  X   I    36.2682  -10.4762
            31  C6a C    33.8548   -9.0560
            32  O6a O    32.6494   -8.3631
            33  O6a O    35.0655   -8.3538
            34  C1b C    26.6627  -13.3053
            35  O2a O    27.8733  -12.6033
            36  C1b C    29.0580  -13.2840
            37  C1b C    26.6627  -13.3053
            38  O2a O    27.8733  -12.6033
            39  C1b C    29.0580  -13.2840
BOND        40
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   14  16 2
            15    6   8 2
            16   19  20 1
            17   20  21 1
            18   19  22 2
            19   21  23 2
            20   23  24 1
            21   24  25 2
            22   25  26 1
            23   26  27 2
            24   21  27 1
            25   23  28 1
            26   27  29 1
            27   25  30 1
            28   26  31 1
            29   31  32 2
            30   31  33 1
            31   14  15 1
            32   15  17 1
            33   17  18 1
            34   18  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  19 1
BRACKET     1    26.6000  -14.1400   26.6000  -11.9000
            1    29.1200  -11.9000   29.1200  -14.1400
            1  3
  ORIGINAL  1   15  17  18
  REPEAT    1   34  35  36  37  38  39
///
ENTRY       D01389                      Drug
NAME        Chlophedianol hydrochloride (USAN);
            Clofedanol hydrochloride (JP18);
            Coldrin (TN)
FORMULA     C17H20ClNO. HCl
EXACT_MASS  325.1
MOL_WEIGHT  326.2607
REMARK      Therapeutic category: 2229
            ATC code: R05DB10
            Chemical structure group: DG01087
            Product (DG01087): D01389<JP>
EFFICACY    Antitussive
INTERACTION  
DBLINKS     CAS: 511-13-7
            PubChem: 7848452
            ChEBI: 31392
            LigandBox: D01389
            NIKKAJI: J2.168.720K
ATOM        21
            1   C8x C    21.9935  -17.3587
            2   C8x C    21.9935  -18.7587
            3   C8x C    23.2088  -19.4587
            4   C8y C    24.4171  -18.7587
            5   C8y C    24.4171  -17.3587
            6   C8x C    23.2088  -16.6587
            7   C1d C    25.6301  -16.6596
            8   C8y C    26.8420  -17.3606
            9   C8x C    26.8355  -18.7586
            10  C8x C    28.0473  -19.4594
            11  C8x C    29.2603  -18.7604
            12  C8x C    29.2614  -17.3604
            13  C8x C    28.0493  -16.6594
            14  C1b C    25.6311  -15.2595
            15  C1b C    26.8442  -14.5605
            16  N1c N    26.7752  -13.1605
            17  C1a C    27.9882  -12.4613
            18  C1a C    25.5632  -12.4594
            19  X   Cl   25.6301  -19.4579
            20  O1a O    24.4177  -15.9596
            21  X   Cl   32.2603  -16.5173
BOND        21
            1     4   5 1
            2     5   6 2
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     6   1 1
            10    7  14 1
            11    5   7 1
            12   14  15 1
            13   15  16 1
            14    7   8 1
            15   16  17 1
            16    1   2 2
            17   16  18 1
            18    2   3 1
            19    4  19 1
            20    3   4 2
            21    7  20 1
///
ENTRY       D01390                      Drug
NAME        Isoproterenol hydrochloride (USP);
            dl-Isoprenaline hydrochloride (JAN);
            Isuprel (TN);
            Proternol-S (TN)
FORMULA     C11H17NO3. HCl
EXACT_MASS  247.0975
MOL_WEIGHT  247.7185
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
REMARK      Therapeutic category: 1339 2119 2252
            ATC code: C01CA02 R03AB02 R03CB01
            Chemical structure group: DG00211
            Product (DG00211): D01390<JP/US> D02150<JP>
EFFICACY    Antivertigo, Cardiotonic, Bronchodilator, beta-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312]
INTERACTION  
DBLINKS     CAS: 51-30-9
            PubChem: 7848453
            ChEBI: 31453
            LigandBox: D01390
            NIKKAJI: J231.236K
ATOM        16
            1   X   Cl   32.4563  -16.2547
            2   C8y C    22.3615  -15.8607
            3   C8x C    21.1737  -15.0920
            4   C8x C    22.3615  -17.2582
            5   C8y C    19.9159  -15.7908
            6   C8x C    21.1038  -17.8870
            7   C8y C    19.9159  -17.1184
            8   O1a O    18.7280  -15.0222
            9   O1a O    18.7280  -17.8172
            10  C1c C    23.6193  -15.1619
            11  C1b C    24.8072  -15.8607
            12  N1b N    25.9950  -15.1619
            13  C1c C    27.2528  -15.8607
            14  C1a C    28.4407  -15.1619
            15  O1a O    23.6193  -13.7644
            16  C1a C    27.2528  -17.2582
BOND        15
            1     2   3 1
            2     2   4 2
            3     3   5 2
            4     4   6 1
            5     5   7 1
            6     5   8 1
            7     7   9 1
            8     6   7 2
            9     2  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  15 1
            15   13  16 1
///
ENTRY       D01391                      Drug
NAME        Bromovalerylurea (JP18);
            Bromisoval (INN);
            Bromisovalum;
            Bromovalerylurea (TN);
            Bromural (TN);
            Brovarin (TN)
FORMULA     C6H11BrN2O2
EXACT_MASS  222.0004
MOL_WEIGHT  223.0677
REMARK      Same as: C12829
            Therapeutic category: 1121
            ATC code: N05CM03
            Product: D01391<JP>
            Product (mixture): D08695<JP>
EFFICACY    Antianxiety, Sedative-hypnotic
COMMENT     Bromine derivative
INTERACTION  
DBLINKS     CAS: 496-67-3
            PubChem: 7848454
            ChEBI: 31304 77043
            LigandBox: D01391
            NIKKAJI: J6.096H
ATOM        11
            1   C1a C    17.6022  -17.7619
            2   C1c C    18.8137  -17.0605
            3   C1c C    20.0252  -17.7548
            4   C5a C    21.2367  -17.0534
            5   N1b N    22.4482  -17.7478
            6   C5a C    23.6597  -17.0464
            7   N1a N    24.8713  -17.7407
            8   C1a C    18.8106  -15.6577
            9   X   Br   20.0283  -19.1576
            10  O5a O    21.2337  -15.6506
            11  O5a O    23.6567  -15.6436
BOND        10
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     3   4 1
            5     2   8 1
            6     3   9 1
            7     4   5 1
            8     4  10 2
            9     2   3 1
            10    6  11 2
///
ENTRY       D01392                      Drug
NAME        Mizoribine (JP18/INN);
            Bredinin (TN)
FORMULA     C9H13N3O6
EXACT_MASS  259.0804
MOL_WEIGHT  259.216
SOURCE      Eupenicillium brefeldianum [TAX:69794]
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Therapeutic category: 3999
            Product: D01392<JP>
EFFICACY    Immunosuppressant, Inosine monophosphate synthetase inhibitor
COMMENT     Ribofuranyl derivative
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
INTERACTION  
DBLINKS     CAS: 50924-49-7
            PubChem: 7848455
            ChEBI: 31858
            PDB-CCD: MZR
            LigandBox: D01392
            NIKKAJI: J3.188G
ATOM        18
            1   C1y C    12.9500  -22.6100
            2   C1y C    14.3500  -22.6100
            3   C1y C    14.7700  -21.2800
            4   O2x O    13.6500  -20.5100
            5   C1y C    12.5300  -21.2800
            6   N4y N    15.9600  -20.5800
            7   C1b C    11.3400  -20.5800
            8   O1a O    10.0800  -21.2800
            9   O1a O    12.1100  -23.7300
            10  O1a O    15.1900  -23.7300
            11  C8y C    17.0800  -21.4200
            12  C8y C    18.2000  -20.5800
            13  N5x N    17.7800  -19.2500
            14  C8x C    16.3800  -19.2500
            15  O1a O    17.0800  -22.8200
            16  C5a C    19.3900  -21.2800
            17  N1a N    20.5800  -20.5800
            18  O5a O    19.3900  -22.6800
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     7   8 1
            9     1   9 1 #Down
            10    2  10 1 #Down
            11    6  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    6  14 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D01393                      Drug
NAME        Piperazine phosphate (USP);
            Piperazine phosphate hydrate (JP18);
            Pincets (TN)
FORMULA     H3PO4. C4H10N2. H2O
EXACT_MASS  202.0719
MOL_WEIGHT  202.1461
REMARK      Same as: C12839
            ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 18534-18-4
            PubChem: 7848456
            ChEBI: 32006
            LigandBox: D01393
            NIKKAJI: J243.774K
ATOM        12
            1   C1x C    19.6786  -18.6334
            2   C1x C    19.6786  -20.0335
            3   N1x N    20.8952  -20.7372
            4   C1x C    22.1046  -20.0335
            5   C1x C    22.1046  -18.6334
            6   N1x N    20.8952  -17.9368
            7   O0  O    30.3354  -19.3456
            8   P1b P    25.3829  -19.2422
            9   O1c O    26.6948  -19.2541
            10  O1c O    24.1539  -19.2541
            11  O1c O    25.4420  -20.6730
            12  O1c O    25.4182  -17.6156
BOND        10
            1     4   5 1
            2     5   6 1
            3     6   1 1
            4     1   2 1
            5     2   3 1
            6     3   4 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    8  12 2
///
ENTRY       D01394                      Drug
NAME        Epirizole (JP18/USAN);
            Mebron (TN)
FORMULA     C11H14N4O2
EXACT_MASS  234.1117
MOL_WEIGHT  234.2545
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 18694-40-1
            PubChem: 7848457
            ChEBI: 31545
            LigandBox: D01394
            NIKKAJI: J3.453C
ATOM        17
            1   C8y C    31.9294  -18.4472
            2   N5x N    31.9294  -17.0447
            3   C8y C    30.7109  -16.3400
            4   N5x N    29.4997  -17.0447
            5   C8y C    29.4997  -18.4472
            6   C8x C    30.7109  -19.1448
            7   C1a C    33.1445  -19.1454
            8   N4y N    30.7092  -14.9376
            9   O2a O    28.3001  -19.1377
            10  C1a C    27.0879  -18.4401
            11  N5x N    31.8677  -14.0941
            12  C8y C    31.4234  -12.7317
            13  C8x C    29.9905  -12.7332
            14  C8y C    29.5491  -14.0965
            15  C1a C    32.2435  -11.6006
            16  O2a O    28.1491  -14.0965
            17  C1a C    27.4352  -12.8603
BOND        18
            1     6   1 2
            2     9  10 1
            3     1   2 1
            4     1   7 1
            5     2   3 2
            6     3   8 1
            7     3   4 1
            8     4   5 2
            9     5   6 1
            10    5   9 1
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   14  16 1
            18   16  17 1
///
ENTRY       D01395                      Drug
NAME        Actarit (JAN/INN);
            Orcl (TN)
FORMULA     C10H11NO3
EXACT_MASS  193.0739
MOL_WEIGHT  193.1992
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Therapeutic category: 1149
            Product: D01395<JP>
EFFICACY    Anti-inflammatory, Antirheumatic, Immunomodulator
INTERACTION  
DBLINKS     CAS: 18699-02-0
            PubChem: 7848458
            ChEBI: 31173
            LigandBox: D01395
            NIKKAJI: J70.929H
ATOM        14
            1   C8y C    23.4028  -16.0921
            2   C8x C    24.6154  -16.7902
            3   C8x C    25.8299  -16.0950
            4   C8y C    25.8316  -14.6947
            5   C8x C    24.6188  -13.9898
            6   C8x C    23.4045  -14.6919
            7   N1b N    27.0410  -13.9840
            8   C5a C    28.2536  -14.6820
            9   C1a C    29.4593  -13.9769
            10  O5a O    28.3095  -16.0850
            11  C1b C    22.1900  -16.7830
            12  C6a C    20.9773  -16.0850
            13  O6a O    19.7646  -16.7761
            14  O6a O    20.9703  -14.6820
BOND        14
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     4   5 1
            6     8  10 2
            7     5   6 2
            8     1  11 1
            9     6   1 1
            10   11  12 1
            11    4   7 1
            12   12  13 1
            13    1   2 2
            14   12  14 2
///
ENTRY       D01396                      Drug
NAME        Pyridinol carbamate (JAN);
            Pyricarbate;
            Anginin (TN);
            Angioxine (TN)
FORMULA     C11H15N3O4
EXACT_MASS  253.1063
MOL_WEIGHT  253.2545
REMARK      Same as: C12842
EFFICACY    Vasodilator
DBLINKS     CAS: 1882-26-4
            PubChem: 7848459
            ChEBI: 32075
            LigandBox: D01396
            NIKKAJI: J3.684F
ATOM        18
            1   C8x C    24.1636  -19.8524
            2   C8x C    25.3774  -20.5581
            3   C8x C    26.5926  -19.8553
            4   C8y C    26.5943  -18.4539
            5   N5x N    25.3806  -17.7554
            6   C8y C    24.1653  -18.4510
            7   C1b C    27.8046  -17.7496
            8   O7a O    29.0184  -18.4412
            9   C1b C    22.9499  -17.7496
            10  O7a O    21.7363  -18.4412
            11  C7a C    20.5297  -17.7427
            12  N1b N    19.3160  -18.4341
            13  C1a C    18.1023  -17.7355
            14  C7a C    30.2250  -17.7427
            15  N1b N    31.4385  -18.4341
            16  C1a C    32.6522  -17.7355
            17  O6a O    20.5226  -16.3384
            18  O6a O    30.2179  -16.3384
BOND        18
            1     6   9 1
            2     3   4 2
            3     9  10 1
            4     4   5 1
            5    10  11 1
            6     5   6 2
            7    11  12 1
            8     6   1 1
            9    12  13 1
            10    8  14 1
            11    4   7 1
            12   14  15 1
            13    1   2 2
            14   15  16 1
            15    7   8 1
            16   11  17 2
            17    2   3 1
            18   14  18 2
///
ENTRY       D01397                      Drug
NAME        Ampiroxicam (JP18/INN);
            Flucam (TN)
FORMULA     C20H21N3O7S
EXACT_MASS  447.11
MOL_WEIGHT  447.4616
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 1149
            Product: D01397<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antirheumatic, COX inhibitor
COMMENT     Oxicams
            Active form of prodrug: Piroxicam [DR:D00127]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 99464-64-9
            PubChem: 7848460
            ChEBI: 31210
            LigandBox: D01397
            NIKKAJI: J366.317E
ATOM        31
            1   C8y C    27.9963  -14.0121
            2   N5x N    29.1858  -14.6984
            3   C8x C    30.3750  -14.0113
            4   C8x C    30.3745  -12.6380
            5   C8x C    29.1849  -11.9517
            6   C8x C    27.9959  -12.6388
            7   C8y C    22.0186  -14.7322
            8   C8y C    22.0186  -16.1207
            9   C8y C    23.2177  -14.0254
            10  C8x C    20.8133  -14.0445
            11  S2x S    23.2303  -16.8149
            12  C8x C    20.8133  -16.8211
            13  C8y C    24.4294  -14.7260
            14  O2a O    23.2115  -12.6560
            15  C8x C    19.6269  -14.7322
            16  N4y N    24.4420  -16.1269
            17  C8x C    19.6269  -16.1207
            18  C5a C    25.6157  -14.0318
            19  C1a C    25.6283  -16.8085
            20  O5a O    25.6094  -12.6624
            21  C1c C    22.0256  -11.9761
            22  O7a O    20.8437  -12.6549
            23  C7a C    19.6616  -11.9761
            24  O7a O    18.4798  -12.6549
            25  C1b C    17.2979  -11.9761
            26  C1a C    16.1158  -12.6549
            27  O6a O    19.6541  -10.6112
            28  C1a C    22.0250  -10.6132
            29  N1b N    26.8096  -14.7130
            30  O3c O    22.2404  -17.8048
            31  O3c O    24.2203  -17.8048
BOND        33
            1     7  10 1
            2     8  11 1
            3     8  12 1
            4     9  13 2
            5     9  14 1
            6    10  15 2
            7    11  16 1
            8    12  17 2
            9    13  18 1
            10   16  19 1
            11   18  20 2
            12   13  16 1
            13   15  17 1
            14    2   3 1
            15   14  21 1
            16    3   4 2
            17   21  22 1
            18    4   5 1
            19   22  23 1
            20    5   6 2
            21   23  24 1
            22    6   1 1
            23   24  25 1
            24   25  26 1
            25    1   2 2
            26   23  27 2
            27    7   8 2
            28   21  28 1
            29    7   9 1
            30   18  29 1
            31   29   1 1
            32   11  30 2
            33   11  31 2
///
ENTRY       D01398                      Drug
NAME        Bismuth subgallate (JP18/USP);
            Dermatol (TN)
FORMULA     C7H5BiO6
EXACT_MASS  393.989
MOL_WEIGHT  394.0914
REMARK      Therapeutic category: 2315 2649
            Product: D01398<JP>
            Product (mixture): D07742<JP>
EFFICACY    Antidiarrheal, Astringent
INTERACTION  
DBLINKS     CAS: 99-26-3
            PubChem: 7848461
            ChEBI: 31292
            NIKKAJI: J11.617C
ATOM        14
            1   C8x C    22.9984  -16.6396
            2   C8y C    23.0339  -18.0350
            3   C8y C    21.7686  -15.9713
            4   O6a O    25.4463  -17.9817
            5   C8x C    21.8396  -18.7682
            6   C6a C    24.2579  -18.7090
            7   C8y C    20.5802  -16.7045
            8   C8y C    20.6097  -18.0941
            9   O6a O    24.2815  -20.1458
            10  O2x O    19.2497  -16.3024
            11  O2x O    19.2971  -18.5494
            12  Z   Bi   18.4575  -17.4436
            13  O1a O    17.0432  -17.4736
            14  O1a O    21.7568  -14.5562
BOND        15
            1     1   3 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     5   8 2
            6     6   9 2
            7     7  10 1
            8     8  11 1
            9    10  12 1
            10    4   6 1
            11    7   8 1
            12   11  12 1
            13   12  13 1
            14    1   2 2
            15    3  14 1
///
ENTRY       D01399                      Drug
NAME        Fentanyl citrate (JP18/USP);
            Abstral (TN);
            Fentora (TN);
            Lazanda (TN);
            Oralet (TN)
FORMULA     C22H28N2O. C6H8O7
EXACT_MASS  528.2472
MOL_WEIGHT  528.594
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 8219
            ATC code: N01AH01 N02AB03
            Chemical structure group: DG00791
            Product (DG00791): D00320<JP/US> D01399<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 990-73-8
            PubChem: 7848462
            ChEBI: 31602
            LigandBox: D01399
            NIKKAJI: J281.187A
ATOM        38
            1   C1d C    39.8723  -15.9084
            2   C1b C    38.6652  -16.6023
            3   C1b C    41.0794  -16.5964
            4   C6a C    40.5604  -14.6954
            5   O1a O    39.1666  -14.6954
            6   C6a C    37.4638  -15.9142
            7   C6a C    41.0677  -17.9902
            8   O6a O    39.8547  -13.4825
            9   O6a O    41.9600  -14.6954
            10  O6a O    36.2569  -16.6140
            11  O6a O    37.4522  -14.5205
            12  O6a O    42.2749  -18.6900
            13  O6a O    39.8547  -18.6840
            14  N1c N    25.4800  -15.0500
            15  C1y C    26.7400  -15.7500
            16  C8y C    24.2900  -15.7500
            17  C5a C    25.4800  -13.6500
            18  C1x C    26.7400  -17.1500
            19  C1x C    27.9300  -15.0500
            20  C8x C    23.1000  -15.0500
            21  C8x C    24.2900  -17.1500
            22  C1b C    26.7400  -12.9500
            23  O5a O    24.2900  -12.9500
            24  C1x C    27.9300  -17.8500
            25  C1x C    29.1200  -15.7500
            26  C8x C    21.8400  -15.7500
            27  C8x C    23.0300  -17.8500
            28  C1a C    27.9300  -13.6500
            29  N1y N    29.1200  -17.1500
            30  C8x C    21.8400  -17.0800
            31  C1b C    30.3800  -17.8500
            32  C1b C    31.5700  -17.1500
            33  C8y C    32.7600  -17.8500
            34  C8x C    32.7600  -19.2500
            35  C8x C    34.0200  -17.1500
            36  C8x C    34.0200  -19.9500
            37  C8x C    35.2100  -17.8500
            38  C8x C    35.2100  -19.2500
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 1
            14   14  16 1
            15   14  17 1
            16   15  18 1
            17   15  19 1
            18   16  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 2
            22   18  24 1
            23   19  25 1
            24   20  26 1
            25   21  27 2
            26   22  28 1
            27   24  29 1
            28   26  30 2
            29   29  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 2
            34   34  36 2
            35   35  37 1
            36   36  38 1
            37   25  29 1
            38   27  30 1
            39   37  38 2
///
ENTRY       D01400                      Drug
NAME        Methyl parahydroxybenzoate (JP18);
            Methylparaben (NF);
            Methyl parahydroxybenzoate (TN);
            Methylparaben (TN)
FORMULA     C8H8O3
EXACT_MASS  152.0473
MOL_WEIGHT  152.1473
REMARK      Chemical structure group: DG02872
            Product (mixture): D05354<JP>
EFFICACY    Pharmaceutic aid (antifungal preservative)
COMMENT     Component of Absorptive ointment [DR:D05354]
DBLINKS     CAS: 99-76-3
            PubChem: 7848463
            ChEBI: 31835
            PDB-CCD: MPB
            LigandBox: D01400
            NIKKAJI: J3.996I
ATOM        11
            1   C8y C    26.2666  -17.9873
            2   C7a C    26.2603  -16.5903
            3   C8x C    25.0555  -18.6859
            4   C8x C    27.4906  -18.6859
            5   O7a O    25.0555  -15.8981
            6   O6a O    27.4649  -15.8918
            7   C8x C    25.0555  -20.0892
            8   C8x C    27.4906  -20.0892
            9   C8y C    26.2666  -20.8069
            10  O1a O    26.2603  -22.1976
            11  C1a C    23.8536  -16.5954
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
            11    5  11 1
///
ENTRY       D01401                      Drug
NAME        Cefpirome sulfate (JP18/USAN);
            Cefrom (TN)
FORMULA     C22H22N6O5S2. H2SO4
EXACT_MASS  612.0767
MOL_WEIGHT  612.6558
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01777  Fourth-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DE02
            Chemical structure group: DG00587
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 98753-19-6
            PubChem: 7848464
            ChEBI: 31378
            LigandBox: D01401
            NIKKAJI: J550.746D
ATOM        40
            1   S4a S    27.3857  -19.1255
            2   O1d O    27.3857  -17.7147
            3   O1d O    25.9850  -19.1119
            4   O1d O    28.7859  -19.1188
            5   O1d O    27.4483  -20.5193
            6   C1y C    17.4457  -16.0660
            7   N1y N    17.4457  -17.4638
            8   C2y C    18.6338  -18.1627
            9   C2y C    19.8221  -17.4638
            10  C1x C    19.8221  -16.0660
            11  S2x S    18.6338  -15.3671
            12  C1y C    16.0477  -16.0660
            13  C5x C    16.0477  -17.4638
            14  N1b N    14.7898  -15.3671
            15  C5a C    13.6017  -16.0660
            16  O5a O    13.6017  -17.4638
            17  O5x O    14.7898  -18.1627
            18  C2c C    12.4134  -15.3671
            19  C1b C    21.0801  -18.1627
            20  C8y C    11.1554  -16.0660
            21  N5y N    22.2683  -17.4638 #+
            22  C8x C    10.1070  -15.2272
            23  S2x S     8.9189  -15.9961
            24  C8y C     9.3383  -17.3938
            25  N5x N    10.7360  -17.3938
            26  N2b N    12.4134  -13.9691
            27  C6a C    18.6338  -19.5606
            28  O6a O    19.8221  -20.2596 #-
            29  O6a O    17.3758  -20.2596
            30  N1a N     8.4996  -18.5121
            31  C8x C    23.4829  -18.1651
            32  C8x C    24.6975  -17.4638
            33  C8x C    24.6975  -16.0613
            34  C8y C    23.4829  -15.3600
            35  C8y C    22.2683  -16.0613
            36  C1x C    23.1912  -13.9882
            37  C1x C    21.7964  -13.8416
            38  C1x C    21.2260  -15.1228
            39  O2a O    13.5930  -13.2945
            40  C1a C    13.5930  -11.8953
BOND        43
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 2
            28    8  27 1
            29   27  28 1
            30   27  29 2
            31   24  30 1
            32   21  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   21  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   35  38 1
            42   26  39 1
            43   39  40 1
///
ENTRY       D01402                      Drug
NAME        Betamethasone acetate (JAN/USP)
FORMULA     C24H31FO6
EXACT_MASS  434.2105
MOL_WEIGHT  434.4977
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
            Product (mixture): D04446<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 987-24-6
            PubChem: 7848465
            ChEBI: 31275
            LigandBox: D01402
            NIKKAJI: J7.211G
ATOM        31
            1   C2x C    23.2592  -19.7410
            2   C5x C    23.2592  -21.1017
            3   C2x C    24.4375  -21.7820
            4   C2y C    25.6159  -21.1017
            5   C1z C    25.6159  -19.7410
            6   C2x C    24.4375  -19.0607
            7   C1x C    26.7943  -21.7820
            8   C1x C    27.9726  -21.1017
            9   C1y C    27.9726  -19.7410
            10  C1z C    26.7943  -19.0607
            11  C1y C    29.1510  -19.0607
            12  C1z C    29.1510  -17.7000
            13  C1x C    27.9726  -17.0197
            14  C1y C    26.7943  -17.7000
            15  C1x C    31.5077  -19.0607
            16  C1y C    31.5077  -17.7000
            17  C1z C    30.3294  -17.0197
            18  C1a C    25.6159  -18.3803
            19  O1a O    25.6179  -17.0209
            20  C1a C    29.1510  -16.3394
            21  C1a C    32.6736  -17.0268
            22  C5a C    30.3294  -15.3189
            23  X   F    26.7943  -20.4213
            24  O1a O    31.5077  -16.1294
            25  O5x O    22.0809  -21.7820
            26  O5a O    31.5117  -14.6363
            27  C1b C    29.1549  -14.6408
            28  O7a O    27.9950  -15.3107
            29  C7a C    26.7945  -14.6180
            30  C1a C    25.5888  -15.3147
            31  O6a O    26.7943  -13.2301
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       D01403                      Drug
NAME        Phenolsulfonic acid (JAN);
            p-Phenolsulfonic acid
FORMULA     C6H6O4S
EXACT_MASS  173.9987
MOL_WEIGHT  174.1744
REMARK      Same as: C12849
EFFICACY    Solvent
DBLINKS     CAS: 98-67-9
            PubChem: 7848466
            ChEBI: 32354
            LigandBox: D01403
            NIKKAJI: J4.956E
ATOM        11
            1   C8x C    50.3066  -18.7177
            2   C8x C    50.3066  -20.1152
            3   C8y C    51.5199  -20.8140
            4   C8x C    52.7259  -20.1152
            5   C8x C    52.7259  -18.7177
            6   C8y C    51.5199  -18.0189
            7   S4a S    51.5216  -16.6213
            8   O1d O    51.5135  -15.2238
            9   O1d O    52.9182  -16.6213
            10  O1d O    50.1230  -16.6213
            11  O1a O    51.5217  -22.1900
BOND        11
            1     6   1 1
            2     6   7 1
            3     7   8 1
            4     1   2 2
            5     7   9 2
            6     2   3 1
            7     7  10 2
            8     3   4 2
            9     4   5 1
            10    5   6 2
            11    3  11 1
///
ENTRY       D01404                      Drug
NAME        Sobuzoxane (JAN);
            Perazolin (TN)
FORMULA     C22H34N4O10
EXACT_MASS  514.2275
MOL_WEIGHT  514.5262
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4291
            Product: D01404<JP>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 98631-95-9
            PubChem: 7848467
            ChEBI: 32136
            LigandBox: D01404
            NIKKAJI: J269.578B
ATOM        36
            1   N1y N    25.1657  -18.4716
            2   C1x C    23.9502  -17.7720
            3   C5x C    22.7365  -18.4748
            4   N1y N    22.7383  -19.8773
            5   C5x C    23.9539  -20.5769
            6   C1x C    25.1676  -19.8741
            7   C5x C    30.0347  -15.7156
            8   C1x C    28.7422  -16.4081
            9   N1y N    28.8042  -17.8141
            10  C1x C    30.0187  -18.5274
            11  C5x C    31.2412  -17.8278
            12  N1y N    31.2492  -16.4220
            13  C1b C    32.4587  -15.7156
            14  O7a O    33.6740  -16.4081
            15  C7a C    34.8825  -15.7084
            16  O7a O    36.0980  -16.4009
            17  C1b C    37.3136  -15.7013
            18  O6a O    34.8755  -14.3021
            19  C1c C    38.5332  -16.3996
            20  C1a C    39.7511  -15.6984
            21  C1a C    38.5220  -17.7932
            22  O5x O    30.0276  -14.3163
            23  C1b C    27.5826  -18.4928
            24  C1b C    26.3811  -17.7861
            25  C1b C    21.5263  -20.5705
            26  O7a O    20.3179  -19.8778
            27  C7a C    19.1094  -20.5774
            28  O7a O    17.9010  -19.8849
            29  C1b C    16.6926  -20.5845
            30  C1c C    15.4842  -19.8921
            31  O6a O    19.1025  -21.9767
            32  C1a C    15.4772  -18.4928
            33  C1a C    14.2754  -20.5966
            34  O5x O    21.5193  -17.7720
            35  O5x O    23.9430  -21.9697
            36  O5x O    32.4444  -18.5210
BOND        37
            1    11  12 1
            2    15  18 2
            3    12   7 1
            4    17  19 1
            5    19  20 1
            6    19  21 1
            7     1   2 1
            8     7  22 2
            9     2   3 1
            10    9  23 1
            11    3   4 1
            12   23  24 1
            13   24   1 1
            14    4   5 1
            15    4  25 1
            16    5   6 1
            17   25  26 1
            18    6   1 1
            19   26  27 1
            20   12  13 1
            21   27  28 1
            22    7   8 1
            23   28  29 1
            24   13  14 1
            25   29  30 1
            26    8   9 1
            27   27  31 2
            28   14  15 1
            29   30  32 1
            30    9  10 1
            31   30  33 1
            32   15  16 1
            33    3  34 2
            34   10  11 1
            35    5  35 2
            36   16  17 1
            37   11  36 2
///
ENTRY       D01405                      Drug
NAME        Norfenefrine hydrochloride (JAN);
            Zondel (TN)
FORMULA     C8H11NO2. HCl
EXACT_MASS  189.0557
MOL_WEIGHT  189.6394
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: C01CA05
            Chemical structure group: DG00214
EFFICACY    Cardiotonic
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 4779-94-6
            PubChem: 7848468
            ChEBI: 31918
            LigandBox: D01405
            NIKKAJI: J263.338H
ATOM        12
            1   X   Cl   27.8780  -16.1264
            2   C8y C    18.5500  -16.7300
            3   C8x C    18.5500  -18.1300
            4   C8x C    19.8100  -18.8300
            5   C8x C    21.0000  -18.1300
            6   C8y C    21.0000  -16.7300
            7   C8x C    19.8100  -16.0300
            8   C1c C    22.2600  -16.0300
            9   C1b C    23.4500  -16.7300
            10  O1a O    22.2600  -14.6300
            11  N1a N    24.6400  -16.0300
            12  O1a O    17.3600  -16.0300
BOND        11
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    2  12 1
///
ENTRY       D01406                      Drug
NAME        Tocopherol calcium succinate (JP18);
            Vitamin-E (TN)
FORMULA     (C33H53O5)2. Ca
EXACT_MASS  1098.7412
MOL_WEIGHT  1099.6198
REMARK      ATC code: A11HA03
            Chemical structure group: DG00129
            Product (DG00129): D01530<JP> D01735<JP>
EFFICACY    Supplement (vitamin E)
DBLINKS     CAS: 14638-18-7
            PubChem: 7848469
            ChEBI: 32238
            LigandBox: D01406
ATOM        77
            1   C8y C    14.9269   -8.5377
            2   C8y C    14.9269   -7.1730
            3   O2x O    16.1631   -9.2598
            4   C8y C    13.7581   -9.2598
            5   C1x C    16.1631   -6.4570
            6   C8y C    13.7581   -6.4570
            7   C1z C    17.3378   -8.5377
            8   C8y C    12.5220   -8.5377
            9   C1a C    13.7581  -10.6487
            10  C1x C    17.3378   -7.1730
            11  C8y C    12.5220   -7.1730
            12  C1a C    13.7581   -5.0680
            13  C1b C    18.5863   -9.2598
            14  C1a C    17.3378   -9.9084
            15  C1a C    11.2920   -9.2598
            16  O7a O    11.2920   -6.4570
            17  C1b C    19.7733   -8.6232
            18  C1b C    20.9910   -9.3330
            19  C1c C    22.2272   -8.6967
            20  C1b C    23.4326   -9.4188
            21  C1a C    22.2699   -7.3443
            22  C1b C    24.6566   -8.6967
            23  C1b C    25.8376   -9.4188
            24  C1c C    27.0735   -8.7334
            25  C1b C    28.2668   -9.4860
            26  C1a C    27.0735   -7.3872
            27  C1b C    29.4784   -8.8069
            28  C1b C    30.6594   -9.5535
            29  C1c C    31.8833   -8.8069
            30  C1a C    31.8833   -7.4607
            31  C1a C    33.0765   -9.5535
            32  C7a C    10.0216   -7.1846
            33  C1b C     8.7563   -6.4479
            34  O6a O    10.0163   -8.6484
            35  C1b C     7.5400   -7.1442
            36  C6a C     6.3434   -6.4473
            37  O6a O     5.1516   -7.1296 #-
            38  O6a O     6.3484   -5.0402
            39  Z   Ca   35.9800   -7.7700 #2+
            40  C8y C    14.9269   -8.5377
            41  C8y C    13.7581   -9.2598
            42  C8y C    12.5220   -8.5377
            43  C1a C    11.2920   -9.2598
            44  C8y C    12.5220   -7.1730
            45  C8y C    13.7581   -6.4570
            46  C8y C    14.9269   -7.1730
            47  C1x C    16.1631   -6.4570
            48  C1x C    17.3378   -7.1730
            49  C1z C    17.3378   -8.5377
            50  O2x O    16.1631   -9.2598
            51  C1b C    18.5863   -9.2598
            52  C1b C    19.7733   -8.6232
            53  C1b C    20.9910   -9.3330
            54  C1c C    22.2272   -8.6967
            55  C1b C    23.4326   -9.4188
            56  C1b C    24.6566   -8.6967
            57  C1b C    25.8376   -9.4188
            58  C1c C    27.0735   -8.7334
            59  C1b C    28.2668   -9.4860
            60  C1b C    29.4784   -8.8069
            61  C1b C    30.6594   -9.5535
            62  C1c C    31.8833   -8.8069
            63  C1a C    31.8833   -7.4607
            64  C1a C    33.0765   -9.5535
            65  C1a C    27.0735   -7.3872
            66  C1a C    22.2699   -7.3443
            67  C1a C    17.3378   -9.9084
            68  C1a C    13.7581   -5.0680
            69  O7a O    11.2920   -6.4570
            70  C7a C    10.0216   -7.1846
            71  C1b C     8.7563   -6.4479
            72  C1b C     7.5400   -7.1442
            73  C6a C     6.3434   -6.4473
            74  O6a O     5.1516   -7.1296 #-
            75  O6a O     6.3484   -5.0402
            76  O6a O    10.0163   -8.6484
            77  C1a C    13.7581  -10.6487
BOND        78
            1     1   4 2
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     6  12 1
            10    7  13 1 #Up
            11    7  14 1
            12    8  15 1
            13   11  16 1
            14   13  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Down
            19   20  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   24  26 1 #Down
            24   25  27 1
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   29  31 1
            29    7  10 1
            30    8  11 2
            31   16  32 1
            32    1   2 1
            33   32  33 1
            34    1   3 1
            35   32  34 2
            36   33  35 1
            37   35  36 1
            38   36  37 1
            39   36  38 2
            40   40  41 2
            41   46  47 1
            42   46  45 2
            43   50  49 1
            44   41  42 1
            45   41  77 1
            46   47  48 1
            47   45  44 1
            48   45  68 1
            49   49  51 1 #Up
            50   49  67 1
            51   42  43 1
            52   44  69 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   54  66 1 #Down
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   58  65 1 #Down
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   62  64 1
            68   49  48 1
            69   42  44 2
            70   69  70 1
            71   40  46 1
            72   70  71 1
            73   40  50 1
            74   70  76 2
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   73  75 2
BRACKET     1     4.6900  -11.5500    4.6900   -4.2000
            1    34.6500   -4.2000   34.6500  -11.5500
            1  2
  ORIGINAL  1    1   4   8  15  11   6   2   5  10   7   3  13  17  18  19  20
            1   22  23  24  25  27  28  29  30  31  26  21  14  12  16  32  33
            1   35  36  37  38  34   9
  REPEAT    1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71
            1   72  73  74  75  76  77
///
ENTRY       D01407                      Drug
NAME        Thiamphenicol (JAN/USAN/INN);
            Armai (TN);
            Thiocymetin (TN)
FORMULA     C12H15Cl2NO5S
EXACT_MASS  355.0048
MOL_WEIGHT  356.2222
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      Same as: C12853
            ATC code: J01BA02
            Chemical structure group: DG00516
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 15318-45-3
            PubChem: 7848470
            ChEBI: 32215
            PDB-CCD: TH8
            LigandBox: D01407
            NIKKAJI: J9.286J
ATOM        21
            1   C8x C    21.2037  -17.4471
            2   C8y C    21.2037  -18.8487
            3   C8x C    22.4204  -19.5494
            4   C8x C    23.6300  -18.8487
            5   C8y C    23.6300  -17.4471
            6   C8x C    22.4204  -16.7463
            7   S4a S    19.9903  -19.5501
            8   C1c C    24.8351  -16.7463
            9   C1c C    26.0456  -17.4471
            10  N1b N    27.2560  -16.7463
            11  C5a C    28.4665  -17.4471
            12  C1c C    29.6770  -16.7463
            13  X   Cl   30.8874  -17.4471
            14  O1a O    24.8337  -15.3446
            15  O5a O    28.4665  -18.8487
            16  X   Cl   29.6770  -15.3446
            17  C1a C    18.9881  -18.5513
            18  C1b C    26.0456  -18.8487
            19  O1a O    24.8319  -19.5494
            20  O3c O    19.0211  -20.5401
            21  O3c O    20.9784  -20.5355
BOND        21
            1     4   5 1
            2    10  11 1
            3     5   6 2
            4    11  12 1
            5     6   1 1
            6    12  13 1
            7     8  14 1 #Up
            8     2   7 1
            9    11  15 2
            10    1   2 2
            11   12  16 1
            12    5   8 1
            13    2   3 1
            14    8   9 1
            15    7  17 1
            16    3   4 2
            17    9  18 1 #Down
            18    9  10 1
            19   18  19 1
            20    7  20 2
            21    7  21 2
///
ENTRY       D01408                      Drug
NAME        Flurazepam hydrochloride (JP18);
            Flurazepam monohydrochloride;
            Dalmate (TN)
FORMULA     C21H23ClFN3O. HCl
EXACT_MASS  423.128
MOL_WEIGHT  424.3392
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1124
            ATC code: N05CD01
            Chemical structure group: DG00919
            Product (DG00919): D00695<US> D01408<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 36105-20-1
            PubChem: 7848471
            ChEBI: 31626
            LigandBox: D01408
            NIKKAJI: J321.678K
ATOM        28
            1   X   Cl   36.6766  -12.5550
            2   C2y C    31.7800  -13.0200
            3   C8y C    30.9400  -11.9000
            4   C8y C    31.2900  -10.5000
            5   N1y N    32.5500   -9.9400
            6   N2x N    33.2500  -13.0200
            7   C5x C    33.8100  -10.5700
            8   C1x C    34.0900  -11.9700
            9   C8x C    30.3100   -9.5200
            10  C8x C    28.9800   -9.9400
            11  C8y C    28.6300  -11.2700
            12  C8x C    29.6100  -12.2500
            13  O5x O    34.8600   -9.6600
            14  X   Cl   27.2300  -11.6900
            15  C8y C    31.1500  -14.2800
            16  C8x C    29.7500  -14.2800
            17  C8x C    29.0500  -15.4700
            18  C8x C    29.7500  -16.6600
            19  C8x C    31.1500  -16.6600
            20  C8y C    31.8500  -15.4700
            21  X   F    33.3200  -15.4700
            22  C1b C    32.5500   -8.5400
            23  C1b C    33.7400   -7.9100
            24  N1c N    33.7400   -6.4400
            25  C1b C    35.0000   -5.7400
            26  C1b C    32.5500   -5.7400
            27  C1a C    31.3600   -6.4400
            28  C1a C    36.1900   -6.4400
BOND        29
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    7  13 2
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 2
            22   20  21 1
            23    5  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   26  27 1
            29   25  28 1
///
ENTRY       D01409                      Drug
NAME        Acetylpheneturide (JAN);
            Crampol (TN)
FORMULA     C13H16N2O3
EXACT_MASS  248.1161
MOL_WEIGHT  248.2777
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
REMARK      Therapeutic category: 1131
            Product: D01409<JP>
EFFICACY    Anticonvulsant, Antiepileptic
COMMENT     Phenylacetylurea derivative
INTERACTION  
DBLINKS     CAS: 13402-08-9
            PubChem: 7848472
            ChEBI: 31166
            LigandBox: D01409
            NIKKAJI: J9.565F
ATOM        18
            1   C8x C    13.1600  -17.9200
            2   C8x C    13.1600  -16.5200
            3   C8x C    14.4200  -15.8200
            4   C8y C    15.6100  -16.5200
            5   C8x C    15.6100  -17.9200
            6   C8x C    14.4200  -18.6200
            7   C1c C    16.8000  -15.8200
            8   C5a C    17.9900  -16.5200
            9   N1b N    19.2500  -15.8200
            10  C5a C    20.4400  -16.5200
            11  N1b N    21.6300  -15.8200
            12  C1b C    16.8000  -14.4200
            13  C1a C    18.0600  -13.7200
            14  O5a O    17.9900  -17.9200
            15  O5a O    20.4400  -17.9200
            16  C5a C    22.8900  -16.5200
            17  C1a C    24.0800  -15.8200
            18  O5a O    22.8900  -17.9200
BOND        18
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     9  10 1
            5     4   5 1
            6    10  11 1
            7     5   6 2
            8     7  12 1
            9     6   1 1
            10   12  13 1
            11    8  14 2
            12    4   7 1
            13   10  15 2
            14   11  16 1
            15    1   2 2
            16   16  17 1
            17    7   8 1
            18   16  18 2
///
ENTRY       D01410                      Drug
NAME        Benzydamine hydrochloride (JAN/USAN);
            Tantum (TN)
FORMULA     C19H23N3O. HCl
EXACT_MASS  345.1608
MOL_WEIGHT  345.8664
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      ATC code: A01AD02 G02CC03 M01AX07 M02AA05 R02AX03
            Chemical structure group: DG00014
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Benzimidazole derivative
            nonsteroidal antiinflammatory drug (NSAIDs), basic
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
            ALOX5 [HSA:240] [KO:K00461]
INTERACTION  
DBLINKS     CAS: 132-69-4
            PubChem: 7848473
            ChEBI: 31266
            LigandBox: D01410
            NIKKAJI: J363.278D
ATOM        24
            1   X   Cl   33.1118  -17.5903
            2   C8x C    22.8597  -19.7214
            3   C8x C    21.6482  -19.0196
            4   C8x C    21.6482  -17.6158
            5   C8x C    22.8597  -16.9140
            6   C8y C    24.0784  -19.0196
            7   C8y C    24.0816  -17.6153
            8   N4y N    25.4181  -17.1845
            9   N5x N    26.2406  -18.3225
            10  C8y C    25.4129  -19.4565
            11  C1b C    26.2421  -16.0479
            12  C8y C    27.6457  -16.0479
            13  C8x C    28.3477  -17.2632
            14  C8x C    29.7513  -17.2632
            15  C8x C    30.4530  -16.0475
            16  C8x C    29.7511  -14.8321
            17  C8x C    28.3474  -14.8321
            18  O2a O    25.4129  -20.8603
            19  C1b C    26.6181  -21.5561
            20  C1b C    27.8273  -20.8578
            21  C1b C    29.0128  -21.5421
            22  N1c N    30.2098  -20.8507
            23  C1a C    31.4013  -21.5385
            24  C1a C    30.2097  -19.4387
BOND        25
            1     6   2 1
            2     2   3 2
            3    11   8 1
            4     3   4 1
            5     4   5 2
            6     6   7 2
            7    11  12 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10   6 1
            12    5   7 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  12 1
            19   10  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
///
ENTRY       D01411                      Drug
NAME        Lefetamine hydrochloride (JAN)
FORMULA     C16H20N. Cl
EXACT_MASS  261.1284
MOL_WEIGHT  261.7897
EFFICACY    Analgesic, Psychostimulant
DBLINKS     CAS: 14148-99-3
            PubChem: 7848474
            ChEBI: 31768
            LigandBox: D01411
            NIKKAJI: J473.000C
ATOM        18
            1   X   Cl   30.5175  -18.6281 #-
            2   C8y C    23.2788  -18.0076
            3   C1b C    24.4913  -17.3022
            4   C8x C    23.2788  -19.4068
            5   C8x C    22.0660  -17.3022
            6   C1c C    25.6982  -18.0018
            7   C8x C    22.0660  -20.1065
            8   C8x C    20.8476  -18.0076
            9   N1c N    26.9109  -17.3022 #+
            10  C8y C    25.7041  -19.3951
            11  C8x C    20.8476  -19.4068
            12  C1a C    28.1177  -18.2059
            13  C1a C    26.9049  -15.9030
            14  C8x C    24.4927  -20.1014
            15  C8x C    24.4986  -21.5011
            16  C8x C    25.7138  -22.1958
            17  C8x C    26.9251  -21.4896
            18  C8x C    26.9192  -20.0899
BOND        18
            1     3   6 1
            2     4   7 2
            3     5   8 1
            4     6   9 1
            5     6  10 1 #Up
            6     7  11 1
            7     9  12 1
            8     9  13 1
            9     8  11 2
            10    2   3 1
            11    2   4 1
            12    2   5 2
            13   10  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   10  18 1
///
ENTRY       D01412                      Drug
NAME        Perazine maleate (JAN)
FORMULA     C20H25N3S. (C4H4O4)2
EXACT_MASS  571.1988
MOL_WEIGHT  571.6419
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB10
            Chemical structure group: DG00881
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 14516-56-4
            PubChem: 7848475
            ChEBI: 31979
            LigandBox: D01412
            NIKKAJI: J364.433B
ATOM        40
            1   C8x C     8.9805  -16.6184
            2   C8x C     8.9805  -18.0205
            3   C8x C    10.1947  -18.7216
            4   C8y C    11.4090  -18.0205
            5   C8y C    11.4090  -16.6184
            6   C8x C    10.1947  -15.9174
            7   S2x S    12.6233  -18.7216
            8   C8y C    13.8375  -18.0205
            9   C8y C    13.8375  -16.6184
            10  N1y N    12.6233  -15.9174
            11  C8x C    15.0518  -18.7216
            12  C8x C    16.2660  -18.0205
            13  C8x C    16.2660  -16.6184
            14  C8x C    15.0518  -15.9174
            15  C1b C    12.6233  -14.5153
            16  C1b C    13.8396  -13.8130
            17  C1b C    15.0224  -14.4961
            18  N1y N    16.2141  -13.8080
            19  C1x C    17.4043  -14.4954
            20  C1x C    18.6176  -13.7951
            21  N1y N    18.6178  -12.3942
            22  C1x C    17.4275  -11.7067
            23  C1x C    16.2142  -12.4071
            24  C1a C    19.8444  -11.6859
            25  C6a C    24.0985  -17.2062
            26  C2b C    23.4234  -16.0415
            27  O6a O    23.4989  -18.4464
            28  O6a O    25.4491  -17.1999
            29  C2b C    21.8065  -16.0477
            30  C6a C    21.1375  -17.2185
            31  O6a O    19.7869  -17.2185
            32  O6a O    21.8190  -18.4525
            33  C6a C    24.0985  -17.2062
            34  C2b C    23.4234  -16.0415
            35  C2b C    21.8065  -16.0477
            36  C6a C    21.1375  -17.2185
            37  O6a O    19.7869  -17.2185
            38  O6a O    21.8190  -18.4525
            39  O6a O    23.4989  -18.4464
            40  O6a O    25.4491  -17.1999
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   30  32 2
            35   33  34 1
            36   33  39 1
            37   33  40 2
            38   34  35 2
            39   35  36 1
            40   36  37 1
            41   36  38 2
BRACKET     1    18.6200  -18.9700   18.6200  -15.5400
            1    26.1100  -15.5400   26.1100  -18.9700
            1  2
  ORIGINAL  1   25  26  29  30  31  32  27  28
  REPEAT    1   33  34  35  36  37  38  39  40
///
ENTRY       D01413                      Drug
NAME        Estradiol valerate (JAN/USP/INN);
            Deladumone (TN)
FORMULA     C23H32O3
EXACT_MASS  356.2351
MOL_WEIGHT  356.4984
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C12859
            Therapeutic category: 2473
            ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
            Product (mixture): D04454<JP> D04459<US> D10461<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
  DISEASE   Advanced androgen-dependent carcinoma of the prostate [DS:H00024]
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 979-32-8
            PubChem: 7848476
            ChEBI: 31561
            LigandBox: D01413
            NIKKAJI: J7.207I
ATOM        26
            1   C1y C    21.7770  -18.3828
            2   C1y C    20.5804  -19.0567
            3   C1z C    21.7886  -17.0060
            4   C1x C    24.1646  -18.4002
            5   C1y C    19.3954  -18.3596
            6   C1x C    20.5804  -20.4276
            7   C1y C    22.9854  -16.3321
            8   C1x C    20.6036  -16.3148
            9   C1a C    21.7364  -15.7861
            10  C1x C    24.1762  -17.0292
            11  C8y C    18.1987  -19.0392
            12  C1x C    19.4069  -16.9827
            13  C1x C    19.3895  -21.1131
            14  O7a O    22.9738  -14.9555
            15  C8y C    18.1929  -20.4160
            16  C8x C    17.0194  -18.3537
            17  C8x C    17.0194  -21.1072
            18  C8x C    15.8286  -19.0392
            19  C8y C    15.8286  -20.4160
            20  O1a O    14.6261  -21.1072
            21  C7a C    24.1719  -14.2605
            22  C1b C    25.3722  -14.9485
            23  C1b C    26.5725  -14.2536
            24  C1b C    27.7727  -14.9415
            25  O6a O    24.1648  -12.8707
            26  C1a C    28.9742  -14.2427
BOND        29
            1     7  10 1
            2     8  12 1
            3    13  15 1
            4    18  19 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    3   8 1
            12    3   9 1 #Up
            13    4  10 1
            14    5  11 1
            15    5  12 1
            16    6  13 1
            17    7  14 1 #Up
            18   11  15 2
            19   14  21 1
            20   11  16 1
            21   21  22 1
            22   15  17 1
            23   22  23 1
            24   16  18 2
            25   23  24 1
            26   17  19 2
            27   21  25 2
            28   19  20 1
            29   24  26 1
///
ENTRY       D01414                      Drug
NAME        Ethylestrenol (USAN/INN);
            Ethylnandrol (JAN);
            Orabolin (TN)
FORMULA     C20H32O
EXACT_MASS  288.2453
MOL_WEIGHT  288.4675
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AB02
EFFICACY    Anabolic
COMMENT     Estren derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 965-90-2
            PubChem: 7848477
            ChEBI: 31578
            LigandBox: D01414
            NIKKAJI: J3.354E
ATOM        21
            1   C1y C    22.9631  -17.3408
            2   C1z C    22.9692  -15.9671
            3   C1y C    21.7743  -18.0307
            4   C1x C    25.3408  -17.3469
            5   C1z C    24.1580  -15.2772
            6   C1x C    21.7680  -15.2834
            7   C1a C    22.9199  -14.4456
            8   C1y C    20.5915  -17.3531
            9   C1x C    21.7866  -19.3982
            10  C1x C    25.3471  -15.9733
            11  C1b C    25.3101  -14.5996
            12  O1a O    24.1520  -13.9404
            13  C1x C    20.5792  -15.9794
            14  C1y C    19.4150  -18.0370
            15  C1x C    20.6038  -20.0758
            16  C2y C    19.4150  -19.3921
            17  C1x C    18.2445  -17.3715
            18  C2x C    18.2445  -20.0758
            19  C1x C    17.0803  -18.0370
            20  C1x C    17.0803  -19.3921
            21  C1a C    26.4729  -15.2586
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20    5  10 1
            21    8  13 1
            22   15  16 1
            23   19  20 1
            24   11  21 1
///
ENTRY       D01415                      Drug
NAME        Cefotiam hexetil hydrochloride (JP18);
            Pansporin-T (TN)
FORMULA     C27H37N9O7S3. 2HCl
EXACT_MASS  767.1512
MOL_WEIGHT  768.7557
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC07
            Chemical structure group: DG00563
            Product (DG00563): D01819<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Cefotiam [DR:D07648]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 95789-30-3
            PubChem: 7848478
            ChEBI: 31373
            LigandBox: D01415
            NIKKAJI: J2.221.827A
ATOM        48
            1   C1y C    26.1992  -13.1725
            2   N1y N    26.1992  -14.5495
            3   C2y C    27.3919  -15.2378
            4   C2y C    28.5843  -14.5495
            5   C1x C    28.5843  -13.1725
            6   S2x S    27.3919  -12.4840
            7   C1y C    24.8221  -13.1725
            8   C5x C    24.8221  -14.5495
            9   N1b N    23.6297  -12.4840
            10  C5a C    22.4369  -13.1725
            11  O5a O    22.4369  -14.5495
            12  O5x O    23.6297  -15.2378
            13  C1b C    21.2445  -12.4840
            14  C1b C    29.7951  -15.2488
            15  C8y C    20.0327  -13.1840
            16  S2a S    30.9926  -14.5578
            17  C8y C    32.1849  -15.2464
            18  N5x N    32.5850  -16.6308
            19  N5x N    33.9627  -16.6606
            20  N5x N    34.4167  -15.2906
            21  N4y N    33.3196  -14.4567
            22  C8x C    18.8966  -12.3839
            23  S2x S    17.7800  -13.2176
            24  C8y C    18.2276  -14.5369
            25  N5x N    19.6209  -14.5889
            26  C1b C    33.3507  -13.0409
            27  C1b C    34.5451  -12.3066
            28  N1c N    35.7526  -12.9597
            29  C1a C    36.9049  -12.2509
            30  C1a C    35.7924  -14.3526
            31  N1a N    17.3885  -15.6630
            32  C7a C    27.3919  -17.4647
            33  O6a O    26.1934  -18.1567
            34  O7a O    28.5974  -18.1608
            35  C1c C    28.5974  -19.5488
            36  C1a C    27.3806  -20.2515
            37  O7a O    29.7827  -20.2333
            38  C7a C    30.9616  -19.5525
            39  O7a O    32.1418  -20.2341
            40  C1y C    33.3213  -19.5530
            41  O6a O    30.9617  -18.1589
            42  C1x C    34.5013  -20.2343
            43  C1x C    35.7033  -19.5403
            44  C1x C    35.7034  -18.1523
            45  C1x C    34.5234  -17.4711
            46  C1x C    33.3214  -18.1650
            47  X   Cl   20.8705  -19.0297
            48  X   Cl   20.8705  -19.0297
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 1
            24   15  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   15  25 1
            29   21  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   24  31 1
            35    3  32 1
            36   32  33 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   35  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   38  41 2
            45   40  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   40  46 1
BRACKET     1    19.1800  -19.7400   19.1800  -18.3400
            1    21.5600  -18.3400   21.5600  -19.7400
            1  2
  ORIGINAL  1   48
  REPEAT    1   49
///
ENTRY       D01416                      Drug
NAME        Nedaplatin (JAN/INN);
            Aqupla (TN)
FORMULA     C2H8N2O3Pt
EXACT_MASS  303.0183
MOL_WEIGHT  303.1805
CLASS       Antineoplastic
             DG01679  Platinum compound
REMARK      Same as: C12862
            Therapeutic category: 4291
            Product: D01416<JP>
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 95734-82-0
            PubChem: 7848479
            ChEBI: 31898
            NIKKAJI: J1.844.106C
ATOM        8
            1   O2x O     9.5791   -4.2000
            2   Z   Pt    9.8359   -3.4159
            3   O7x O     9.1666   -2.9292
            4   C7x C     8.4974   -3.4159
            5   C1x C     8.7541   -4.2000
            6   N1a N    10.5458   -2.9958
            7   N1a N    10.5458   -3.8250
            8   O6a O     7.7125   -3.1620
BOND        8
            1     3   4 1
            2     4   5 1
            3     5   1 1
            4     2   6 1
            5     1   2 1
            6     2   7 1
            7     2   3 1
            8     4   8 2
///
ENTRY       D01417                      Drug
NAME        Meprylcaine hydrochloride (JAN);
            Oracaine (TN)
FORMULA     C14H21NO2. HCl
EXACT_MASS  271.1339
MOL_WEIGHT  271.783
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 956-03-6
            PubChem: 7848480
            ChEBI: 31820
            LigandBox: D01417
            NIKKAJI: J300.665D
ATOM        18
            1   X   Cl   33.2102  -20.7312
            2   C8x C    19.4509  -19.7749
            3   C8x C    18.2295  -19.0829
            4   C8x C    18.2215  -17.6783
            5   C8x C    19.4350  -16.9655
            6   C8x C    20.6493  -17.6646
            7   C8y C    20.6573  -19.0692
            8   C7a C    21.8651  -19.7678
            9   O7a O    23.0725  -19.0688
            10  C1b C    24.2868  -19.7606
            11  C1d C    25.4939  -19.0617
            12  N1b N    26.7082  -19.7537
            13  C1b C    27.9154  -19.0548
            14  C1b C    29.1226  -19.7466
            15  O6a O    21.8582  -21.1725
            16  C1a C    30.3378  -19.0438
            17  C1a C    24.8536  -17.8122
            18  C1a C    26.2451  -17.8786
BOND        17
            1    12  13 1
            2     6   7 2
            3    13  14 1
            4     7   2 1
            5     8  15 2
            6     7   8 1
            7     8   9 1
            8     2   3 2
            9     9  10 1
            10    3   4 1
            11   10  11 1
            12    4   5 2
            13   11  12 1
            14   14  16 1
            15   11  17 1
            16    5   6 1
            17   11  18 1
///
ENTRY       D01418                      Drug
NAME        Tamibarotene (JAN/USAN/INN);
            Am 80;
            Amnoid (TN)
FORMULA     C22H25NO3
EXACT_MASS  351.1834
MOL_WEIGHT  351.4388
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C12864
            Therapeutic category: 4291
            Product: D01418<JP>
EFFICACY    Antineoplastic, Retinoic acid receptor (RAR) agonist
COMMENT     Treatment of acute promyelocytic leukemia
TARGET      NR1B1 (RARA) [HSA:5914] [KO:K08527]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 94497-51-5
            PubChem: 7848481
            ChEBI: 32181
            PDB-CCD: A80
            LigandBox: D01418
            NIKKAJI: J227.635F
ATOM        26
            1   C8y C    19.9500  -22.4000
            2   C8y C    19.9500  -23.8000
            3   C1z C    18.6900  -24.5000
            4   C1x C    17.5000  -23.8000
            5   C1x C    17.5000  -22.4000
            6   C1z C    18.6900  -21.7000
            7   C8y C    25.9700  -21.7000
            8   C8x C    25.9700  -20.3000
            9   C8x C    27.1600  -19.6000
            10  C8y C    28.4200  -20.3000
            11  C8x C    28.4200  -21.7000
            12  C8x C    27.1600  -22.4000
            13  C8x C    21.1400  -21.7000
            14  C8y C    22.3300  -22.4000
            15  C8x C    22.3300  -23.8000
            16  C8x C    21.1400  -24.5000
            17  N1b N    23.5200  -21.7000
            18  C5a C    24.7800  -22.4000
            19  C6a C    29.6100  -19.6000
            20  O6a O    29.6100  -18.2000
            21  O6a O    30.8000  -20.3000
            22  C1a C    17.7100  -20.6500
            23  C1a C    19.6700  -20.6500
            24  C1a C    19.7400  -25.4800
            25  C1a C    17.7100  -25.4800
            26  O5a O    24.7800  -23.8000
BOND        28
            1    17  18 1
            2    18   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8     1  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16   2 1
            13   12   7 1
            14    5   6 1
            15   10  19 1
            16    6   1 1
            17   19  20 2
            18   19  21 1
            19    1   2 2
            20    6  22 1
            21    2   3 1
            22    6  23 1
            23    3   4 1
            24    3  24 1
            25    4   5 1
            26    3  25 1
            27   14  17 1
            28   18  26 2
///
ENTRY       D01419                      Drug
NAME        Benzyl nicotinate (JAN);
            Nicotinic acid benzyl ester
FORMULA     C13H11NO2
EXACT_MASS  213.079
MOL_WEIGHT  213.2319
REMARK      Same as: C12865
            ATC code: C04AC01 C10AD02
            Chemical structure group: DG00282
            Product (DG00282): D00049<US>
EFFICACY    Vasodilator
COMMENT     Nicotinic acid derivative
INTERACTION  
DBLINKS     CAS: 94-44-0
            PubChem: 7848482
            ChEBI: 31268
            PDB-CCD: 0OM
            LigandBox: D01419
            NIKKAJI: J60.115B
ATOM        16
            1   N5x N    22.5153  -18.2390
            2   C8x C    22.5153  -19.6428
            3   C8x C    23.7339  -20.3447
            4   C8x C    24.9454  -19.6428
            5   C8y C    24.9454  -18.2390
            6   C8x C    23.7339  -17.5371
            7   C7a C    26.1523  -17.5371
            8   O7a O    27.3647  -18.2320
            9   C1b C    28.5771  -17.5301
            10  C8y C    29.7894  -18.2249
            11  C8x C    29.7938  -19.6222
            12  C8x C    31.0062  -20.3169
            13  C8x C    32.2141  -19.6145
            14  C8x C    32.2095  -18.2172
            15  C8x C    30.9972  -17.5223
            16  O6a O    26.1477  -16.1333
BOND        17
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     5   6 2
            8     6   1 1
            9     5   7 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    1   2 2
            17    7  16 2
///
ENTRY       D01420                      Drug
NAME        Butyl parahydroxybenzoate (JP18);
            Butylparaben (NF);
            Butyl parahydroxybenzoate (TN);
            Butylparaben (TN)
FORMULA     C11H14O3
EXACT_MASS  194.0943
MOL_WEIGHT  194.2271
EFFICACY    Pharmaceutic aid (antifungal)
DBLINKS     CAS: 94-26-8
            PubChem: 7848483
            ChEBI: 88542
            PDB-CCD: 27K
            LigandBox: D01420
            NIKKAJI: J2.842H
ATOM        14
            1   C8x C    19.8100  -15.8200
            2   C8x C    19.8100  -17.2200
            3   C8y C    21.0000  -17.9200
            4   C8x C    22.2600  -17.2200
            5   C8x C    22.2600  -15.8200
            6   C8y C    21.0000  -15.1200
            7   C7a C    21.0000  -13.7200
            8   O1a O    21.0000  -19.3200
            9   O7a O    19.8100  -13.0200
            10  O6a O    22.1900  -13.0200
            11  C1b C    18.5500  -13.7200
            12  C1b C    17.3600  -13.0200
            13  C1b C    16.1700  -13.7200
            14  C1a C    14.9800  -13.0200
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     3   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
///
ENTRY       D01421                      Drug
NAME        Aminohippurate sodium (USP);
            Sodium p-aminophippurate (JAN);
            p-Aminohippurate sodium;
            Paraaminohippurate (TN)
FORMULA     C9H9N2O3. Na
EXACT_MASS  216.0511
MOL_WEIGHT  216.1691
CLASS       Transporter substrate
             DG02859  SLC22A6 substrate
REMARK      Therapeutic category: 7225
            ATC code: V04CH30
            Chemical structure group: DG01170
            Product (DG01170): D01421<JP>
EFFICACY    Diagnostic aid (renal function determination)
METABOLISM  Transporter: SLC22A6 [HSA:9356]
INTERACTION  
DBLINKS     CAS: 94-16-6
            PubChem: 7848484
            ChEBI: 31204
            LigandBox: D01421
            NIKKAJI: J4.696E
ATOM        15
            1   N1b N    26.1819  -17.3188
            2   C1b C    27.3847  -18.0080
            3   C6a C    28.5876  -17.3117
            4   O6a O    28.5806  -15.9189
            5   O6a O    29.7904  -18.0151 #-
            6   C5a C    24.8314  -18.0151
            7   C8x C    21.2228  -17.3188
            8   C8y C    21.2228  -15.9260
            9   C8x C    22.4318  -15.2296
            10  C8x C    23.6339  -15.9260
            11  C8y C    23.6339  -17.3188
            12  C8x C    22.4318  -18.0151
            13  O5a O    24.8244  -19.4080
            14  N1a N    20.0130  -15.2296
            15  Z   Na   31.7800  -17.9200 #+
BOND        14
            1     3   5 1
            2     2   3 1
            3     1   2 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12   7 1
            10   11   6 1
            11    1   6 1
            12    6  13 2
            13    3   4 2
            14    8  14 1
///
ENTRY       D01422                      Drug
NAME        Propyl parahydroxybenzoate (JP18);
            Propylparaben (NF);
            Propyl parahydroxybenzoate (TN)
FORMULA     C10H12O3
EXACT_MASS  180.0786
MOL_WEIGHT  180.2005
REMARK      Chemical structure group: DG02873
            Product (mixture): D05354<JP>
EFFICACY    Pharmaceutic aid (antifungal)
COMMENT     Component of Absorptive ointment [DR:D05354]
DBLINKS     CAS: 94-13-3
            PubChem: 7848485
            ChEBI: 32063
            PDB-CCD: 36M
            LigandBox: D01422
            NIKKAJI: J3.943H
ATOM        13
            1   C8x C    28.3353  -18.0778
            2   C8x C    28.3353  -19.4957
            3   C8y C    27.1044  -20.2046
            4   C8x C    25.8807  -19.4957
            5   C8x C    25.8807  -18.0778
            6   C8y C    27.1044  -17.3688
            7   O1a O    27.1180  -21.6225
            8   C7a C    27.1180  -15.9509
            9   O7a O    25.8934  -15.2347
            10  C1b C    24.7476  -15.9294
            11  O6a O    28.3497  -15.2419
            12  C1b C    23.5875  -15.2562
            13  C1a C    22.4273  -15.9222
BOND        13
            1     1   2 1
            2     3   7 1
            3     2   3 2
            4     3   4 1
            5     6   8 1
            6     4   5 2
            7     8   9 1
            8     5   6 1
            9     9  10 1
            10    6   1 2
            11    8  11 2
            12   10  12 1
            13   12  13 1
///
ENTRY       D01423                      Drug
NAME        Suplatast tosilate (JAN/INN);
            Suplatast tosylate;
            IPD (TN)
FORMULA     C16H26NO4S. C7H7O3S
EXACT_MASS  499.1698
MOL_WEIGHT  499.6406
REMARK      Therapeutic category: 4490
            Product: D01423<JP>
EFFICACY    Antiallergic, Antiasthmatic
COMMENT     Th2 cytokine ( IL-4 [HSA:3565], IL-5 [HSA:3567] ) product inhibitor
            See patyway of Asthema [PATH:hsa05310]
DBLINKS     CAS: 94055-76-2
            PubChem: 7848486
            LigandBox: D01423
            NIKKAJI: J434.555J
ATOM        33
            1   C8x C    23.6027  -16.5496
            2   C8y C    23.6027  -17.9488
            3   C8x C    24.8174  -18.6484
            4   C8x C    26.0249  -17.9488
            5   C8y C    26.0249  -16.5496
            6   C8x C    24.8174  -15.8500
            7   O2a O    22.3943  -18.6484
            8   C1b C    21.1859  -17.9488
            9   C1c C    19.9775  -18.6484
            10  C1b C    18.7692  -17.9488
            11  O2a O    17.5608  -18.6484
            12  C1b C    16.3524  -17.9488
            13  C1a C    15.1440  -18.6484
            14  N1b N    27.2278  -15.8571
            15  C5a C    28.4362  -16.5567
            16  C1b C    29.6446  -15.8642
            17  C1b C    30.8530  -16.5638
            18  S0  S    32.0614  -15.8712 #+
            19  O5a O    28.4293  -17.9559
            20  O1a O    19.9706  -20.0475
            21  C1a C    33.2710  -16.5747
            22  C1a C    32.0660  -14.4720
            23  C8y C    36.6613  -16.0237
            24  C8x C    35.4390  -16.7255
            25  C8x C    37.8776  -16.7255
            26  S4a S    36.7136  -14.6201
            27  C8x C    35.4390  -18.1289
            28  C8x C    37.8776  -18.1289
            29  O1d O    35.3101  -14.6201
            30  O1d O    38.1232  -14.6201
            31  O1d O    36.7079  -13.2165 #-
            32  C8y C    36.6613  -18.8424
            33  C1a C    36.6671  -20.2460
BOND        33
            1    15  16 1
            2    16  17 1
            3     7   8 1
            4    17  18 1
            5     1   2 1
            6    15  19 2
            7     8   9 1
            8     9  20 1
            9     2   3 2
            10   18  21 1
            11    9  10 1
            12   18  22 1
            13    3   4 1
            14   10  11 1
            15    4   5 2
            16   11  12 1
            17    5   6 1
            18   12  13 1
            19    6   1 2
            20    5  14 1
            21   14  15 1
            22    2   7 1
            23   23  24 1
            24   23  25 2
            25   23  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 2
            29   26  30 2
            30   26  31 1
            31   27  32 1
            32   32  33 1
            33   28  32 2
///
ENTRY       D01424                      Drug
NAME        Aluminum lactate (JAN)
FORMULA     C9H15AlO9
EXACT_MASS  294.0531
MOL_WEIGHT  294.1915
EFFICACY    Antipsoriatic, Pharmaceutic aid (diluting)
DBLINKS     CAS: 18917-91-4
            PubChem: 7848487
            ChEBI: 31196
            NIKKAJI: J268.519A
ATOM        19
            1   Z   Al   26.0804  -17.3333
            2   O7a O    26.1433  -15.9332
            3   O7a O    24.8715  -18.0394
            4   O7a O    27.5063  -18.0272
            5   C7a C    27.5134  -19.4270
            6   C1c C    28.7295  -20.1209
            7   O6a O    26.3045  -20.1332
            8   O1a O    28.6664  -21.5209
            9   C1a C    29.9382  -19.4148
            10  C7a C    23.6556  -17.3455
            11  C1c C    22.4467  -18.0516
            12  O6a O    23.6485  -15.9454
            13  O1a O    21.2308  -17.3578
            14  C1a C    22.4538  -19.4516
            15  C7a C    27.3522  -15.2271
            16  C1c C    27.3451  -13.8271
            17  O6a O    28.5683  -15.9210
            18  O1a O    28.5540  -13.1210
            19  C1a C    26.1292  -13.1332
BOND        18
            1     3  10 1
            2     1   3 1
            3    10  11 1
            4     5   6 1
            5    10  12 2
            6     1   2 1
            7    11  13 1
            8     5   7 2
            9    11  14 1
            10    1   4 1
            11    2  15 1
            12    6   8 1
            13   15  16 1
            14   15  17 2
            15    6   9 1
            16   16  18 1
            17    4   5 1
            18   16  19 1
///
ENTRY       D01425                      Drug
NAME        Lopinavir (JAN/USP/INN)
  ABBR      LPV
FORMULA     C37H48N4O5
EXACT_MASS  628.3625
MOL_WEIGHT  628.8008
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C12871
            Product (mixture): D02498<JP/US>
EFFICACY    Antiviral, HIV protease inhibitor
COMMENT     Component of Kaletra (TN)
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 192725-17-0
            PubChem: 7848488
            ChEBI: 31781
            PDB-CCD: AB1
            LigandBox: D01425
            NIKKAJI: J1.543.461I
ATOM        46
            1   C8x C    26.1306  -22.8115
            2   C8x C    25.4366  -24.0227
            3   C8x C    24.0406  -24.0271
            4   C8x C    23.3387  -22.8205
            5   C8y C    24.0328  -21.6093
            6   C8x C    25.4287  -21.6048
            7   C1b C    23.3276  -20.3970
            8   C8y C    33.0172  -18.9945
            9   O2a O    31.8060  -18.2933
            10  C1b C    30.5948  -18.9945
            11  C5a C    29.3836  -18.2933
            12  N1b N    28.1724  -18.9945
            13  C1c C    26.9612  -18.2933
            14  C1c C    25.7500  -18.9945
            15  C1b C    24.5388  -18.2933
            16  C1c C    23.3276  -18.9945
            17  N1b N    22.1164  -18.2933
            18  C5a C    20.9053  -18.9945
            19  C1c C    19.6941  -18.2933
            20  N1y N    18.4829  -18.9945
            21  C8y C    34.2300  -18.2962
            22  C8x C    35.4412  -18.9974
            23  C8x C    35.4395  -20.3970
            24  C8x C    34.2266  -21.0953
            25  C8y C    33.0155  -20.3941
            26  C1a C    34.2317  -16.8938
            27  C1a C    31.8002  -21.0938
            28  O5a O    29.3836  -16.8909
            29  C1b C    26.9612  -16.8909
            30  C8y C    25.7468  -16.1897
            31  C8x C    24.5407  -16.8902
            32  C8x C    23.3263  -16.1890
            33  C8x C    23.3263  -14.7866
            34  C8x C    24.5407  -14.0854
            35  C8x C    25.7553  -14.7866
            36  O1a O    25.7548  -20.3934
            37  O5a O    20.9053  -20.3970
            38  C1c C    19.6941  -16.4709
            39  C1a C    18.4796  -15.7697
            40  C1a C    20.9087  -15.7697
            41  C1x C    18.4846  -20.3941
            42  C1x C    17.2734  -21.0953
            43  C1x C    16.0605  -20.3970
            44  N1x N    16.0588  -18.9974
            45  C5x C    17.2700  -18.2962
            46  O5x O    17.2685  -16.8938
BOND        49
            1    21  22 1
            2    22  23 2
            3    23  24 1
            4    24  25 2
            5    25   8 1
            6    12  13 1
            7    21  26 1
            8    25  27 1
            9    13  14 1
            10   11  28 2
            11    5   7 1
            12   13  29 1 #Down
            13   14  15 1
            14   29  30 1
            15    1   2 2
            16   15  16 1
            17    2   3 1
            18   16  17 1
            19    8   9 1
            20   30  31 2
            21   31  32 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  30 1
            26   14  36 1 #Up
            27   16   7 1 #Down
            28   17  18 1
            29    3   4 2
            30   18  37 2
            31   18  19 1
            32   19  38 1 #Up
            33    9  10 1
            34   38  39 1
            35   19  20 1
            36   38  40 1
            37    4   5 1
            38   10  11 1
            39    5   6 2
            40   11  12 1
            41    6   1 1
            42   20  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  20 1
            48    8  21 2
            49   45  46 2
///
ENTRY       D01426                      Drug
NAME        Tinidazole (JP18/USP/INN);
            Haisigyn (TN);
            Tindamax (TN)
FORMULA     C8H13N3O4S
EXACT_MASS  247.0627
MOL_WEIGHT  247.2715
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      Therapeutic category: 2529 6419
            ATC code: J01XD02 P01AB02
            Product: D01426<JP/US>
EFFICACY    Antiprotozoal
  DISEASE   Trichomoniasis [DS:H00812]
            Giardiasis [DS:H00362]
            Amebiasis [DS:H00360]
            Bacterial vaginosis [DS:H01380]
INTERACTION  
DBLINKS     CAS: 19387-91-8
            PubChem: 7848489
            ChEBI: 63627
            LigandBox: D01426
            NIKKAJI: J2.752I
ATOM        16
            1   N4y N    23.2452  -17.2159
            2   C8y C    22.8192  -18.5179
            3   C8y C    22.1292  -16.4001
            4   C1b C    24.3432  -16.5741
            5   C8x C    21.4513  -18.5179
            6   N2b N    23.6232  -19.6280 #+
            7   N5x N    21.0193  -17.2159
            8   C1a C    22.1292  -15.0322
            9   C1b C    25.4590  -17.2760
            10  O3a O    24.8292  -20.8099
            11  O3a O    22.1233  -20.8158 #-
            12  S4a S    26.6248  -16.6606
            13  C1b C    27.7406  -17.3624
            14  C1a C    28.9063  -16.7470
            15  O3c O    27.5485  -15.7215
            16  O3c O    25.6854  -15.7215
BOND        16
            1     2   6 1
            2     3   7 2
            3     3   8 1
            4     4   9 1
            5     6  10 2
            6     6  11 1
            7     5   7 1
            8     9  12 1
            9     1   2 1
            10   12  13 1
            11    1   3 1
            12   13  14 1
            13    1   4 1
            14   12  15 2
            15    2   5 2
            16   12  16 2
///
ENTRY       D01427                      Drug
NAME        Benproperine phosphate (JAN);
            Flaveric (TN)
FORMULA     C21H27NO. H3PO4
EXACT_MASS  407.1862
MOL_WEIGHT  407.4404
REMARK      Therapeutic category: 2229
            ATC code: R05DB02
            Chemical structure group: DG01081
EFFICACY    Antitussive
DBLINKS     CAS: 19428-14-9
            PubChem: 7848490
            ChEBI: 31261
            LigandBox: D01427
            NIKKAJI: J369.135G
ATOM        28
            1   P1b P    17.1241  -19.3619
            2   O1c O    18.5249  -19.3619
            3   O1c O    17.1172  -17.9612
            4   O1c O    17.1172  -20.7626
            5   O1c O    15.7234  -19.3619
            6   C8x C     3.6400  -18.7600
            7   C8x C     3.6400  -20.1600
            8   C8x C     4.8524  -20.8600
            9   C8x C     6.0649  -20.1600
            10  C8y C     6.0649  -18.7600
            11  C8x C     4.8524  -18.0600
            12  C8x C     8.4897  -20.1600
            13  C8y C     8.4897  -18.7600
            14  C1b C     7.2773  -18.0600
            15  C8x C     9.7022  -20.8600
            16  C8x C    10.9146  -20.1600
            17  C8x C    10.9146  -18.7600
            18  C8y C     9.7022  -18.0600
            19  O2a O     9.7022  -16.6603
            20  C1b C    10.9354  -15.9480
            21  C1c C    12.1415  -16.6441
            22  N1y N    13.3233  -15.9616
            23  C1a C    12.1420  -18.0596
            24  C1x C    14.5176  -16.6510
            25  C1x C    15.7300  -15.9510
            26  C1x C    15.7300  -14.5510
            27  C1x C    14.5357  -13.8615
            28  C1x C    13.3233  -14.5616
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   22  28 1
///
ENTRY       D01428                      Drug
NAME        Fenoterol hydrobromide (JAN);
            Berotec (TN)
FORMULA     C17H21NO4. HBr
EXACT_MASS  383.0732
MOL_WEIGHT  384.2649
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2252
            ATC code: G02CA03 R03AC04 R03CC04
            Chemical structure group: DG00451
            Product (DG00451): D01428<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 1944-12-3
            PubChem: 7848491
            ChEBI: 31601
            LigandBox: D01428
            NIKKAJI: J220.066J
ATOM        23
            1   X   Br   28.4159  -19.5600
            2   C8x C    27.0900  -17.4300
            3   C8y C    27.0900  -16.0300
            4   C8x C    25.9000  -15.3300
            5   C8x C    24.6400  -16.0300
            6   C8y C    24.6400  -17.4300
            7   C8x C    25.9000  -18.1300
            8   C1b C    23.4500  -18.1300
            9   C1c C    22.2600  -17.4300
            10  N1b N    21.0000  -18.1300
            11  C1b C    19.8100  -17.4300
            12  C1c C    18.6200  -18.1300
            13  C8y C    17.3600  -17.4300
            14  C1a C    22.2600  -16.0300
            15  O1a O    18.6200  -19.5300
            16  C8x C    17.3600  -16.0300
            17  C8y C    16.1700  -15.3300
            18  C8x C    14.9800  -16.0300
            19  C8y C    14.9800  -17.4300
            20  C8x C    16.1700  -18.1300
            21  O1a O    13.7200  -18.1300
            22  O1a O    16.1700  -13.9300
            23  O1a O    28.2800  -15.3300
BOND        23
            1    11  12 1
            2     5   6 2
            3    12  13 1
            4     6   7 1
            5     9  14 1
            6     7   2 2
            7    12  15 1
            8     6   8 1
            9     8   9 1
            10    2   3 1
            11   13  16 1
            12   16  17 2
            13   17  18 1
            14   18  19 2
            15   19  20 1
            16   20  13 2
            17    9  10 1
            18   19  21 1
            19    3   4 2
            20   17  22 1
            21   10  11 1
            22    3  23 1
            23    4   5 1
///
ENTRY       D01429                      Drug
NAME        Fosfluconazole (JAN/INN);
            Prodif (TN)
FORMULA     C13H13F2N6O4P
EXACT_MASS  386.0704
MOL_WEIGHT  386.2507
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 6290
            ATC code: D01AC15 J02AC01
            Chemical structure group: DG00371
            Product (DG00371): D00322<JP/US> D01429<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Triazole derivative
            Active form of prodrug: Fluconazole [DR:D00322]
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
DBLINKS     CAS: 194798-83-9
            PubChem: 7848492
            ChEBI: 31634
            LigandBox: D01429
            NIKKAJI: J1.645.469I
ATOM        26
            1   C8x C    30.1700  -12.4600
            2   C8x C    30.1700  -13.8600
            3   C8y C    31.2900  -14.5600
            4   C8y C    32.4800  -13.8600
            5   C8x C    32.4800  -12.4600
            6   C8y C    31.2900  -11.7600
            7   X   F    31.2900  -10.4300
            8   X   F    33.7400  -14.5600
            9   C1d C    31.2900  -16.7300
            10  C1b C    30.1000  -17.4300
            11  C1b C    32.4800  -17.3600
            12  N4y N    28.9800  -16.7300
            13  N4y N    33.6700  -16.7300
            14  C8x C    28.9800  -15.3300
            15  C8x C    33.6700  -15.3300
            16  N5x N    27.6500  -14.9100
            17  C8x C    26.8100  -16.0300
            18  N5x N    27.6500  -17.1500
            19  N5x N    34.9300  -17.1500
            20  C8x C    35.7700  -16.0300
            21  N5x N    34.9300  -14.9100
            22  O2b O    31.2900  -18.0600
            23  P1b P    31.2900  -19.4600
            24  O1c O    31.2900  -20.7900
            25  O1c O    32.6900  -19.4600
            26  O1c O    29.9600  -19.4600
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14   12  14 1
            15   13  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   13  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2
            24    9  22 1
            25   22  23 1
            26   23  24 2
            27   23  25 1
            28   23  26 1
///
ENTRY       D01430                      Drug
NAME        Tiopronin (JAN/INN);
            Thiola (TN)
FORMULA     C5H9NO3S
EXACT_MASS  163.0303
MOL_WEIGHT  163.1949
REMARK      Same as: C12876
            Therapeutic category: 3919
            ATC code: G04BX16
            Product: D01430<JP/US>
EFFICACY    Antidote (mercury), Liver function improving agent
  DISEASE   Cystinuria [DS:H00901]
DBLINKS     CAS: 1953-02-2
            PubChem: 7848493
            ChEBI: 32229
            LigandBox: D01430
            NIKKAJI: J3.692G
ATOM        10
            1   C1a C    21.3102  -18.2722
            2   C1c C    22.5220  -17.5707
            3   C5a C    23.7338  -18.2653
            4   N1b N    24.9456  -17.5637
            5   C1b C    26.1573  -18.2581
            6   C6a C    27.3691  -17.5566
            7   O6a O    28.5809  -18.2510
            8   S1a S    22.5189  -16.1676
            9   O5a O    23.7368  -19.6684
            10  O6a O    27.3661  -16.1534
BOND        9
            1     2   3 1
            2     5   6 1
            3     1   2 1
            4     6   7 1
            5     3   4 1
            6     2   8 1
            7     3   9 2
            8     4   5 1
            9     6  10 2
///
ENTRY       D01431                      Drug
NAME        Piromidic acid (JAN/INN);
            Panacid (TN)
FORMULA     C14H16N4O3
EXACT_MASS  288.1222
MOL_WEIGHT  288.3018
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      ATC code: J01MB03
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 19562-30-2
            PubChem: 7848494
            ChEBI: 32019
            LigandBox: D01431
            NIKKAJI: J3.146A
ATOM        21
            1   C8y C    30.1812  -17.5128
            2   N5x N    30.1812  -16.1141
            3   C8x C    31.3934  -15.4147
            4   N5x N    31.3934  -18.2121
            5   C8y C    32.6056  -17.5128
            6   C8y C    32.6056  -16.1141
            7   C8y C    33.8177  -15.4147
            8   C8y C    35.0300  -16.1141
            9   C8x C    35.0300  -17.5128
            10  N4y N    33.8177  -18.2121
            11  C6a C    36.2421  -15.4147
            12  O6a O    36.2421  -14.0161
            13  O6a O    37.4543  -16.0675
            14  N1y N    28.9690  -18.2121
            15  C1b C    33.8177  -19.6108
            16  O5x O    33.8177  -14.0161
            17  C1a C    32.6065  -20.3101
            18  C1x C    27.8262  -17.4071
            19  C1x C    26.7103  -18.2440
            20  C1x C    27.1614  -19.5638
            21  C1x C    28.5560  -19.5426
BOND        23
            1    10   5 1
            2     8  11 1
            3     1   2 1
            4    11  12 2
            5     2   3 2
            6    11  13 1
            7     3   6 1
            8     1  14 1
            9     5   4 1
            10   10  15 1
            11    4   1 2
            12    5   6 2
            13    7  16 2
            14    6   7 1
            15    7   8 1
            16    8   9 2
            17    9  10 1
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   14  21 1
///
ENTRY       D01432                      Drug
NAME        Exatecan mesylate (USAN);
            Exatecan mesilate hydrate (JAN);
            Exatecan mesylate hydrate
FORMULA     C24H22FN3O4. CH4SO3. 2H2O
EXACT_MASS  567.1687
MOL_WEIGHT  567.5838
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecine derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 197720-53-9
            PubChem: 7848495
            ChEBI: 31587
            LigandBox: D01432
ATOM        39
            1   S4a S    25.5920  -15.9806
            2   O1d O    25.5920  -14.6491
            3   O1d O    25.5920  -17.3822
            4   C1a C    24.1905  -15.9806
            5   O1d O    26.9936  -15.9806
            6   O0  O    26.4330  -19.7648
            7   C8y C    10.9456  -14.5790
            8   C8y C    10.9456  -15.9806
            9   C8x C    12.1593  -16.6814
            10  C8y C    13.3732  -15.9806
            11  C8y C    13.3732  -14.5790
            12  C8y C    12.1593  -13.8782
            13  N5x N    14.5870  -16.6814
            14  C8y C    15.8007  -15.9806
            15  C8y C    15.8007  -14.5790
            16  C8y C    14.5870  -13.8782
            17  C1y C    14.5870  -12.4766
            18  C1x C    13.3732  -11.7759
            19  C1x C    12.1593  -12.4766
            20  C8y C    17.1337  -16.4137
            21  N4y N    17.9576  -15.2798
            22  C1x C    17.1337  -14.1459
            23  C8x C    17.7039  -17.6941
            24  C8y C    19.0977  -17.8406
            25  C8y C    19.9216  -16.7067
            26  C8y C    19.3515  -15.4263
            27  C1z C    19.6678  -19.1210
            28  C7x C    21.0616  -19.2675
            29  O7x O    21.8856  -18.1336
            30  C1x C    21.3154  -16.8533
            31  O5x O    20.1796  -14.2866
            32  O6a O    21.6300  -20.5442
            33  C1b C    18.2662  -19.1210
            34  O1a O    19.6678  -20.5226
            35  C1a C    17.5654  -20.3348
            36  C1a C     9.7318  -13.8782
            37  X   F     9.7318  -16.6814
            38  N1a N    15.8028  -11.7747
            39  O0  O    26.4330  -19.7648
BOND        41
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     8   9 2
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    7  12 2
            11   10  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   12  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 1
            23   15  22 1
            24   20  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   26  31 2
            35   28  32 2
            36   27  33 1 #Down
            37   27  34 1 #Up
            38   33  35 1
            39    7  36 1
            40    8  37 1
            41   17  38 1 #Down
BRACKET     1    24.2200  -20.6500   24.2200  -18.6900
            1    26.7400  -18.6900   26.7400  -20.6500
            1  2
  ORIGINAL  1    6
  REPEAT    1   39
///
ENTRY       D01433                      Drug
NAME        trans-pi-Oxocamphor (JAN);
            pi-Oxocamphor;
            Vitacampher (TN)
FORMULA     C10H14O2
EXACT_MASS  166.0994
MOL_WEIGHT  166.217
EFFICACY    Cardiotonic
DBLINKS     CAS: 4745-55-5
            PubChem: 7848496
            ChEBI: 32355
            LigandBox: D01433
            NIKKAJI: J237.124C
ATOM        12
            1   C1z C    25.8297  -15.5615
            2   C1z C    26.4457  -14.4462
            3   C5x C    24.6681  -16.1775
            4   C1x C    27.1793  -15.7966
            5   C1y C    26.4457  -16.6005
            6   C1x C    25.2840  -17.4515
            7   C1x C    27.8362  -16.9877
            8   C1a C    24.9407  -14.6570
            9   C4a C    27.3349  -13.5570
            10  C1a C    25.5565  -13.5570
            11  O5x O    23.4850  -15.7902
            12  O4a O    28.6599  -13.9127
BOND        13
            1     1   3 1
            2     1   4 1
            3     3   6 1
            4     4   7 1
            5     5   6 1
            6     5   7 1
            7     1   8 1
            8     2   9 1
            9     2  10 1
            10    3  11 2
            11    1   2 1 #Up
            12    5   2 1 #Up
            13    9  12 2
///
ENTRY       D01434                      Drug
NAME        Deprodone propionate (JAN);
            Allomidon (TN)
FORMULA     C24H32O5
EXACT_MASS  400.225
MOL_WEIGHT  400.5079
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
REMARK      Therapeutic category: 2646
            Product: D01434<JP>
EFFICACY    Anti-inflammatory
COMMENT     Corticosteroid
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 20424-00-4
            PubChem: 7848497
            ChEBI: 31465
            LigandBox: D01434
            NIKKAJI: J280.592H
ATOM        29
            1   C1z C    30.0203  -13.6370
            2   C1z C    28.8427  -14.3192
            3   C1x C    31.1980  -14.3249
            4   O7a O    31.2037  -12.9491
            5   C5a C    30.0086  -12.2671
            6   C1y C    28.8427  -15.6774
            7   C1x C    27.6650  -13.6312
            8   C1a C    28.8368  -12.9317
            9   C1x C    31.1920  -15.6833
            10  C7a C    32.5912  -12.9491
            11  C1a C    31.2096  -11.5732
            12  O5a O    28.8077  -11.5849
            13  C1y C    27.6593  -16.3596
            14  C1y C    26.4816  -14.3132
            15  C1y C    26.4758  -15.6774
            16  C1x C    27.6650  -17.7238
            17  O1a O    25.2924  -13.6196
            18  C1z C    25.2981  -16.3596
            19  C1x C    26.4816  -18.4117
            20  C2y C    25.2981  -17.7295
            21  C2x C    24.1147  -15.6774
            22  C1a C    25.2865  -14.9954
            23  C2x C    24.1147  -18.4117
            24  C2x C    22.9312  -16.3596
            25  C5x C    22.9312  -17.7295
            26  O5x O    21.7421  -18.4058
            27  O6a O    33.2886  -14.1570
            28  C1b C    33.2886  -11.7411
            29  C1a C    34.6834  -11.7411
BOND        32
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Up
            5     3   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 2
            9     6  13 1
            10    7  14 1
            11   13  15 1
            12   13  16 1
            13   14  17 1 #Up
            14   15  18 1
            15   16  19 1
            16   18  20 1
            17   18  21 1
            18   18  22 1 #Up
            19   20  23 2
            20   21  24 2
            21   23  25 1
            22   25  26 2
            23    6   9 1
            24   14  15 1
            25   19  20 1
            26   24  25 1
            27    1   2 1
            28   10  27 2
            29    1   3 1
            30   10  28 1
            31    1   4 1 #Down
            32   28  29 1
///
ENTRY       D01435                      Drug
NAME        Ethoheptazine citrate (JAN)
FORMULA     C16H23NO2. C6H8O7
EXACT_MASS  453.1999
MOL_WEIGHT  453.4828
EFFICACY    Analgesic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 6700-56-7
            PubChem: 7848498
            ChEBI: 31567
            LigandBox: D01435
            NIKKAJI: J244.638C
ATOM        32
            1   C8y C    22.8708  -17.6701
            2   C8x C    24.2714  -17.6701
            3   C8x C    24.9717  -16.4571
            4   C8x C    24.2714  -15.2442
            5   C8x C    22.8708  -15.2442
            6   C8x C    22.1705  -16.4571
            7   C1z C    22.1705  -18.8831
            8   C1x C    19.3450  -17.4844
            9   C1x C    20.6091  -16.8963
            10  C1x C    21.8678  -17.5178
            11  N1y N    19.0177  -18.8495
            12  C1x C    19.8816  -19.9549
            13  C1x C    21.2839  -19.9649
            14  C1a C    17.6490  -19.1470
            15  C7a C    23.3800  -19.5738
            16  O7a O    24.5896  -18.8735
            17  C1b C    25.7992  -19.5666
            18  C1a C    27.0088  -18.8663
            19  O6a O    23.3840  -20.9744
            20  C1d C    34.0335  -17.9056
            21  C1b C    32.8217  -18.6022
            22  C1b C    35.2453  -18.5962
            23  C6a C    34.7243  -16.6878
            24  O1a O    33.3250  -16.6878
            25  C6a C    31.6156  -17.9114
            26  C6a C    35.3036  -19.9955
            27  O6a O    34.0158  -15.4702
            28  O6a O    36.1293  -16.6878
            29  O6a O    30.4039  -18.6139
            30  O6a O    31.6739  -16.5123
            31  O6a O    36.4454  -20.6980
            32  O6a O    34.0158  -20.6921
BOND        32
            1     7  15 1
            2     1   7 1
            3    15  16 1
            4    16  17 1
            5     1   2 2
            6    17  18 1
            7     8   9 1
            8    15  19 2
            9     2   3 1
            10    9  10 1
            11    3   4 2
            12    8  11 1
            13   10   7 1
            14    4   5 1
            15   11  12 1
            16    5   6 2
            17    7  13 1
            18   12  13 1
            19    6   1 1
            20   11  14 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   20  24 1
            25   21  25 1
            26   22  26 1
            27   23  27 1
            28   23  28 2
            29   25  29 1
            30   25  30 2
            31   26  31 1
            32   26  32 2
///
ENTRY       D01436                      Drug
NAME        Clorexolone (JAN/USAN/INN)
FORMULA     C14H17ClN2O3S
EXACT_MASS  328.0648
MOL_WEIGHT  328.8144
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA12
EFFICACY    Diuretic
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 2127-01-7
            PubChem: 7848499
            ChEBI: 31421
            LigandBox: D01436
            NIKKAJI: J3.701J
ATOM        21
            1   C8y C    21.2596  -14.6066
            2   C8y C    21.2596  -13.2080
            3   C8x C    22.4738  -12.5087
            4   C8x C    22.4738  -15.3059
            5   C8y C    23.6808  -14.6066
            6   C8y C    23.6748  -13.2046
            7   C1x C    25.0064  -12.7657
            8   N1y N    25.8350  -13.8966
            9   C5x C    25.0157  -15.0343
            10  O5x O    25.4536  -16.3625
            11  C1y C    27.2336  -13.9609
            12  C1x C    27.9213  -12.7461
            13  C1x C    29.3199  -12.7403
            14  C1x C    30.0243  -13.9487
            15  C1x C    29.3299  -15.1626
            16  C1x C    27.9313  -15.1686
            17  S4a S    20.0487  -15.3066
            18  O3c O    21.0335  -16.3090
            19  O3c O    19.0487  -16.3090
            20  X   Cl   20.0487  -12.5082
            21  N1a N    18.8297  -14.6066
BOND        23
            1     9  10 2
            2     8  11 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6     5   4 2
            7     5   6 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  11 1
            14    6   7 1
            15    1  17 1
            16    7   8 1
            17   17  18 2
            18    8   9 1
            19   17  19 2
            20    9   5 1
            21    2  20 1
            22    4   1 1
            23   17  21 1
///
ENTRY       D01437                      Drug
NAME        Nifenazone (JAN/INN)
FORMULA     C17H16N4O2
EXACT_MASS  308.1273
MOL_WEIGHT  308.3345
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
REMARK      ATC code: M02AA24 N02BB05
EFFICACY    Analgesic, Antirheumatic
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 2139-47-1
            PubChem: 7848500
            ChEBI: 31910
            LigandBox: D01437
            NIKKAJI: J7.334B
ATOM        23
            1   N4y N    22.6351  -17.0730
            2   C8y C    21.4387  -17.8085
            3   C8y C    23.9368  -17.6158
            4   N4y N    22.7519  -15.6838
            5   C8x C    20.2012  -17.1373
            6   C8x C    21.4036  -19.2094
            7   C8y C    24.8473  -16.5535
            8   O5x O    24.2579  -18.9817
            9   C8y C    24.1177  -15.3569
            10  C1a C    21.6838  -14.7675
            11  C8x C    19.0046  -17.8726
            12  C8x C    20.2770  -19.9389
            13  C1a C    24.6489  -14.0612
            14  C8x C    18.9756  -19.2794
            15  N1b N    26.2405  -16.5506
            16  C5a C    26.9412  -17.7587
            17  C8y C    28.3376  -17.7557
            18  O5a O    26.2455  -18.9695
            19  C8x C    29.0326  -18.9593
            20  N5x N    30.4291  -18.9565
            21  C8x C    31.1250  -17.7455
            22  C8x C    30.4242  -16.5376
            23  C8x C    29.0277  -16.5405
BOND        25
            1     4  10 1
            2     5  11 2
            3     6  12 1
            4     9  13 1
            5    11  14 1
            6     7   9 2
            7    12  14 2
            8     7  15 1
            9     1   2 1
            10   15  16 1
            11    1   3 1
            12   16  17 1
            13    1   4 1
            14   16  18 2
            15    2   5 1
            16    2   6 2
            17    3   7 1
            18    3   8 2
            19    4   9 1
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  17 1
///
ENTRY       D01438                      Drug
NAME        Perlapine (JAN/USAN/INN);
            Hypnodin (TN)
FORMULA     C19H21N3
EXACT_MASS  291.1735
MOL_WEIGHT  291.3901
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 1977-11-3
            PubChem: 7848501
            ChEBI: 31983
            LigandBox: D01438
            NIKKAJI: J3.693E
ATOM        22
            1   C2y C    41.1534  -17.0194
            2   C8y C    40.3113  -15.9098
            3   C8y C    40.6465  -14.5530
            4   C1x C    41.9075  -13.9749
            5   N2x N    42.5592  -17.0446
            6   C8y C    43.1611  -14.5972
            7   C8y C    43.4476  -15.9659
            8   C8x C    39.6394  -13.5846
            9   C8x C    38.2974  -13.9727
            10  C8x C    37.9622  -15.3295
            11  C8x C    38.9693  -16.2976
            12  C8x C    44.7788  -16.4030
            13  C8x C    45.8230  -15.4686
            14  C8x C    45.5366  -14.0999
            15  C8x C    44.2052  -13.6628
            16  N1y N    40.5189  -18.2691
            17  C1x C    39.1173  -18.2691
            18  C1x C    38.4165  -19.4829
            19  N1y N    39.1173  -20.6969
            20  C1x C    40.5189  -20.6969
            21  C1x C    41.2197  -19.4829
            22  C1a C    38.4103  -21.9209
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       D01439                      Drug
NAME        Perisoxal citrate (JAN)
FORMULA     (C16H20N2O2)2. C6H8O7
EXACT_MASS  736.332
MOL_WEIGHT  736.8079
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 2139-25-5
            PubChem: 7848502
            ChEBI: 31982
            LigandBox: D01439
ATOM        53
            1   C8y C    27.6463  -14.8106
            2   C1c C    28.8566  -14.1099
            3   C1b C    30.0668  -14.8036
            4   N1y N    31.2771  -14.1030
            5   C8x C    21.7393  -12.7099
            6   C8x C    21.7393  -14.1113
            7   C8x C    22.9558  -14.8120
            8   C8y C    24.1652  -14.1113
            9   C8x C    24.1652  -12.7099
            10  C8x C    22.9558  -12.0093
            11  C8y C    25.3792  -14.8111
            12  N5x N    27.2101  -16.1426
            13  C8x C    26.5095  -13.9839
            14  O2x O    25.8088  -16.1426
            15  C1x C    32.4811  -14.8018
            16  C1x C    33.6913  -14.1011
            17  C1x C    33.6896  -12.7026
            18  C1x C    32.4777  -12.0049
            19  C1x C    31.2674  -12.7055
            20  O1a O    28.8535  -12.7086
            21  C1d C    39.8975  -13.6340
            22  C1b C    38.6850  -14.3309
            23  C1b C    41.1099  -14.3249
            24  C6a C    40.5886  -12.4155
            25  O1a O    39.1886  -12.4155
            26  C6a C    37.4783  -13.6397
            27  C6a C    41.0982  -15.7249
            28  O6a O    39.8798  -11.1973
            29  O6a O    41.9944  -12.4155
            30  O6a O    36.2660  -14.3426
            31  O6a O    37.4666  -12.2399
            32  O6a O    42.3107  -16.4278
            33  O6a O    39.8798  -16.4219
            34  C8y C    27.6463  -14.8106
            35  N5x N    27.2101  -16.1426
            36  O2x O    25.8088  -16.1426
            37  C8y C    25.3792  -14.8111
            38  C8y C    24.1652  -14.1113
            39  C8x C    22.9558  -14.8120
            40  C8x C    21.7393  -14.1113
            41  C8x C    21.7393  -12.7099
            42  C8x C    22.9558  -12.0093
            43  C8x C    24.1652  -12.7099
            44  C8x C    26.5095  -13.9839
            45  C1c C    28.8566  -14.1099
            46  O1a O    28.8535  -12.7086
            47  C1b C    30.0668  -14.8036
            48  N1y N    31.2771  -14.1030
            49  C1x C    32.4811  -14.8018
            50  C1x C    33.6913  -14.1011
            51  C1x C    33.6896  -12.7026
            52  C1x C    32.4777  -12.0049
            53  C1x C    31.2674  -12.7055
BOND        56
            1    21  22 1
            2    21  23 1
            3    21  24 1
            4    21  25 1
            5    22  26 1
            6    23  27 1
            7    24  28 1
            8    24  29 2
            9    26  30 1
            10   26  31 2
            11   27  32 1
            12   27  33 2
            13    5   6 2
            14    6   7 1
            15    7   8 2
            16    8   9 1
            17    9  10 2
            18   10   5 1
            19    8  11 1
            20   12   1 2
            21    1  13 1
            22   13  11 2
            23   11  14 1
            24   14  12 1
            25    4  15 1
            26   15  16 1
            27   16  17 1
            28   17  18 1
            29   18  19 1
            30   19   4 1
            31    2  20 1
            32    1   2 1
            33    2   3 1
            34    3   4 1
            35   41  40 2
            36   40  39 1
            37   39  38 2
            38   38  43 1
            39   43  42 2
            40   42  41 1
            41   38  37 1
            42   35  34 2
            43   34  44 1
            44   44  37 2
            45   37  36 1
            46   36  35 1
            47   48  49 1
            48   49  50 1
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  48 1
            53   45  46 1
            54   34  45 1
            55   45  47 1
            56   47  48 1
BRACKET     1    21.7000  -16.7300   21.7000  -11.3400
            1    34.1600  -11.3400   34.1600  -16.7300
            1  2
  ORIGINAL  1    1  12  14  11   8   7   6   5  10   9  13   2  20   3   4  15
            1   16  17  18  19
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53
///
ENTRY       D01440                      Drug
NAME        Etafenone hydrochloride (JAN)
FORMULA     C21H27NO2. HCl
EXACT_MASS  361.1809
MOL_WEIGHT  361.9055
REMARK      Same as: C12886
            ATC code: C01DX07
            Chemical structure group: DG00235
EFFICACY    Antiarrhythmic, Vasodilator
COMMENT     Propafenone derivative
DBLINKS     CAS: 2192-21-4
            PubChem: 7848503
            ChEBI: 31473
            LigandBox: D01440
            NIKKAJI: J300.839H
ATOM        25
            1   C8x C    33.2014  -16.4600
            2   C8x C    33.2014  -15.0573
            3   C8x C    31.9837  -14.3559
            4   C8y C    30.7731  -15.0573
            5   C8y C    30.7731  -16.4600
            6   C8x C    31.9837  -17.1614
            7   C5a C    29.5671  -17.1542
            8   C1b C    28.3557  -16.4529
            9   C1b C    27.1442  -17.1471
            10  C8y C    25.9328  -16.4457
            11  O5a O    29.5654  -18.5570
            12  C8x C    24.7230  -14.3445
            13  C8x C    23.5099  -15.0430
            14  C8x C    23.5082  -16.4428
            15  C8x C    24.7196  -17.1442
            16  O2a O    29.5579  -14.3568
            17  C1b C    29.5567  -12.9541
            18  C1b C    28.3416  -12.2535
            19  C8x C    25.9139  -15.0609
            20  N1c N    28.3405  -10.8500
            21  C1b C    27.1347  -10.1550
            22  C1b C    29.5595  -10.1450
            23  C1a C    25.9440  -10.8438
            24  C1a C    30.7599  -10.8370
            25  X   Cl   36.7082  -16.0065
BOND        25
            1     5   6 2
            2     6   1 1
            3    10  19 2
            4    19  12 1
            5    12  13 2
            6    13  14 1
            7    14  15 2
            8    15  10 1
            9     5   7 1
            10    4  16 1
            11   16  17 1
            12    7   8 1
            13   17  18 1
            14    1   2 2
            15    8   9 1
            16    2   3 1
            17    9  10 1
            18    3   4 2
            19    7  11 2
            20    4   5 1
            21   18  20 1
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1
///
ENTRY       D01441                      Drug
NAME        Imatinib mesylate (USAN);
            Imatinib mesilate (JAN);
            Gleevec (TN);
            Glivec (TN)
FORMULA     C29H31N7O. CH4SO3
EXACT_MASS  589.2471
MOL_WEIGHT  589.7084
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA01
            Chemical structure group: DG00710
            Product (DG00710): D01441<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
            Acute lymphoblastic leukemia (Philadelphia chromosome positive) [DS:H00001]
            Myelodysplastic/myeloproliferative diseases [DS:H02410]
            Mastocytosis [DS:H01511]
            Hypereosinophilic syndrome (FIP1L1-PDGFRA positive) [DS:H01599]
            Chronic eosinophilic leukemia (FIP1L1-PDGFRA positive) [DS:H01590]
            Gastrointestinal stromal tumors (KIT positive) [DS:H01591]
TARGET      BCR-ABL [HSA_VAR:25v1] [HSA:25] [KO:K06619]
            FIP1L1-PDGFRA [HSA:5156] [KO:K04363]
            KIT (CD117) [HSA:3815] [KO:K05091]
  NETWORK   N10001  First-generation tyrosine kinase inhibitor to BCR-ABL fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 220127-57-1
            PubChem: 7848504
            ChEBI: 31690
            LigandBox: D01441
            NIKKAJI: J1.337.144J
ATOM        42
            1   C8x C    33.4600  -13.6500
            2   C8y C    33.4600  -12.2500
            3   C8x C    32.2700  -11.5500
            4   C8x C    31.0100  -12.2500
            5   C8y C    31.0100  -13.6500
            6   C8x C    32.2700  -14.3500
            7   C5a C    29.8200  -14.3500
            8   N1b N    28.6300  -13.6500
            9   C8y C    27.4400  -14.3500
            10  C8x C    26.1800  -13.6500
            11  C8y C    24.9900  -14.3500
            12  C8y C    24.9900  -15.7500
            13  C8x C    26.1800  -16.4500
            14  C8x C    27.4400  -15.7500
            15  N1b N    23.8000  -13.7200
            16  C8y C    22.5400  -14.4200
            17  N5x N    21.3500  -13.7200
            18  C8y C    20.1600  -14.4200
            19  C8x C    20.1600  -15.8200
            20  C8x C    21.3500  -16.5200
            21  N5x N    22.5400  -15.8200
            22  C8y C    18.9000  -13.7200
            23  C8x C    18.9000  -12.3200
            24  N5x N    17.7100  -11.6200
            25  C8x C    16.5200  -12.3200
            26  C8x C    16.5200  -13.7200
            27  C8x C    17.7100  -14.4200
            28  C1b C    34.6500  -11.5500
            29  N1y N    35.9100  -12.2500
            30  C1x C    35.9100  -13.6500
            31  C1x C    37.1000  -14.3500
            32  N1y N    38.2900  -13.6500
            33  C1x C    38.2900  -12.2500
            34  C1x C    37.1000  -11.5500
            35  C1a C    39.5500  -14.3500
            36  O5a O    29.8200  -15.7500
            37  C1a C    23.8000  -16.4500
            38  S4a S    34.9300  -16.5900
            39  O1d O    34.9300  -15.1900
            40  O1d O    34.9300  -17.9900
            41  C1a C    33.5300  -16.5900
            42  O1d O    36.3300  -16.5900
BOND        45
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19    2  28 1
            20   12  13 1
            21   28  29 1
            22   13  14 2
            23   14   9 1
            24   11  15 1
            25    5   7 1
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   33  34 1
            31   34  29 1
            32   15  16 1
            33   32  35 1
            34    7  36 2
            35    7   8 1
            36   12  37 1
            37    1   2 2
            38    8   9 1
            39    2   3 1
            40   16  17 2
            41   17  18 1
            42   38  39 2
            43   38  40 2
            44   38  41 1
            45   38  42 1
///
ENTRY       D01442                      Drug
NAME        Hydrocortisone succinate (JP18)
FORMULA     C25H34O8
EXACT_MASS  462.2254
MOL_WEIGHT  462.5327
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C12888
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 2203-97-6
            PubChem: 7848505
            ChEBI: 31677
            LigandBox: D01442
            NIKKAJI: J7.358J
ATOM        33
            1   C1y C    22.3789  -17.5209
            2   C1y C    21.1942  -18.2036
            3   C1z C    22.3789  -16.1552
            4   C1x C    24.7483  -17.5209
            5   C1y C    20.0095  -17.5209
            6   C1x C    21.1825  -19.5751
            7   C1z C    23.5695  -15.4666
            8   C1x C    21.1942  -15.4666
            9   C1a C    22.3731  -14.7837
            10  C1x C    24.7483  -16.1552
            11  C1z C    18.8191  -18.2036
            12  C1y C    20.0095  -16.1552
            13  C1x C    20.0095  -20.2578
            14  C5a C    23.5753  -14.1010
            15  O1a O    24.9118  -15.0931
            16  C2y C    18.8191  -19.5751
            17  C1x C    17.6401  -17.5209
            18  C1a C    18.8074  -16.8380
            19  O1a O    18.8191  -15.4666
            20  C1b C    24.7542  -13.4181
            21  O5a O    22.3848  -13.4181
            22  C2x C    17.6401  -20.2578
            23  C1x C    16.4497  -18.2036
            24  O7a O    25.9447  -14.1067
            25  C5x C    16.4497  -19.5751
            26  O5x O    15.2650  -20.2578
            27  C7a C    27.1454  -13.4076
            28  C1b C    28.3513  -14.0988
            29  C1b C    29.5571  -13.4007
            30  C6a C    30.7630  -14.0917
            31  O6a O    27.1407  -12.0114
            32  O6a O    30.7674  -15.4879
            33  O6a O    31.9699  -13.3897
BOND        36
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     6  13 1
            7     7  14 1 #Up
            8     7  15 1 #Down
            9    11  16 1
            10   11  17 1
            11   11  18 1 #Up
            12   12  19 1 #Up
            13   14  20 1
            14   14  21 2
            15   16  22 2
            16   17  23 1
            17   20  24 1
            18   22  25 1
            19   25  26 2
            20    7  10 1
            21    8  12 1
            22   13  16 1
            23   23  25 1
            24   24  27 1
            25    1   2 1
            26   27  28 1
            27    1   3 1
            28   28  29 1
            29    1   4 1
            30   29  30 1
            31    2   5 1
            32   27  31 2
            33    2   6 1
            34   30  32 2
            35    3   7 1
            36   30  33 1
///
ENTRY       D01443                      Drug
NAME        Decanohydroxamic acid (JAN)
FORMULA     C10H21NO2
EXACT_MASS  187.1572
MOL_WEIGHT  187.2792
REMARK      Same as: C12889
EFFICACY    Antifungal
DBLINKS     CAS: 2259-85-0
            PubChem: 7848506
            ChEBI: 32350
            LigandBox: D01443
            NIKKAJI: J605.898A
ATOM        13
            1   N1b N    27.3915  -21.3569
            2   C5a C    28.5437  -20.6898
            3   C1b C    29.6958  -21.3501
            4   C1b C    30.9809  -20.6831
            5   C1a C    32.4657  -21.3434
            6   O5a O    28.5407  -19.3558
            7   O1b O    26.2356  -20.6913
            8   C1b C    29.6958  -21.3501
            9   C1b C    30.9809  -20.6831
            10  C1b C    29.6958  -21.3501
            11  C1b C    30.9809  -20.6831
            12  C1b C    29.6958  -21.3501
            13  C1b C    30.9809  -20.6831
BOND        12
            1     2   6 2
            2     1   2 1
            3     1   7 1
            4     3   4 1
            5     4   5 1
            6     8   9 1
            7     3   9 1
            8    10  11 1
            9     8  11 1
            10   12  13 1
            11   10  13 1
            12   12   2 1
BRACKET     1    29.3300  -21.9800   29.3300  -20.3700
            1    31.0100  -20.3700   31.0100  -21.9800
            1  4
  ORIGINAL  1    3   4
  REPEAT    1    8   9  10  11  12  13
///
ENTRY       D01444                      Drug
NAME        Bunitrolol hydrochloride (JAN);
            Betrilol (TN)
FORMULA     C14H20N2O2. HCl
EXACT_MASS  284.1292
MOL_WEIGHT  284.7817
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
EFFICACY    Antihypertensive, Vasodilator, alpha1/beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 29876-08-2
            PubChem: 7848507
            ChEBI: 31321
            LigandBox: D01444
            NIKKAJI: J349.604J
ATOM        19
            1   X   Cl   28.0805  -16.6064
            2   C8x C    23.8210  -17.5700
            3   C8x C    23.8151  -16.1619
            4   C8x C    22.6058  -18.2711
            5   C8y C    22.6058  -15.4608
            6   C8x C    21.3906  -17.5641
            7   C8y C    21.3906  -16.1619
            8   C3b C    20.1755  -15.4608
            9   N3a N    18.9614  -14.7713
            10  O2a O    22.6071  -14.0631
            11  C1b C    23.8183  -13.3656
            12  C1c C    25.0282  -14.0656
            13  C1b C    26.2394  -13.3679
            14  N1b N    27.4491  -14.0682
            15  C1d C    28.6603  -13.3705
            16  O1a O    25.0267  -15.4634
            17  C1a C    29.8702  -14.0705
            18  C1a C    28.6618  -11.9727
            19  C1a C    29.8666  -12.6577
BOND        18
            1    14  15 1
            2     7   8 1
            3     8   9 3
            4     6   7 2
            5     5  10 1
            6     2   3 1
            7    10  11 1
            8     2   4 2
            9    11  12 1
            10    3   5 2
            11   12  13 1
            12    4   6 1
            13   13  14 1
            14   16  12 1
            15   15  17 1
            16   15  18 1
            17    5   7 1
            18   15  19 1
///
ENTRY       D01445                      Drug
NAME        Ifenprodil tartrate (JP18);
            Cerocral (TN)
FORMULA     (C21H27NO2)2. C4H6O6
EXACT_MASS  800.4248
MOL_WEIGHT  800.976
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Therapeutic category: 1339 2190
            ATC code: C04AX28
            Chemical structure group: DG00292
            Product (DG00292): D01445<JP>
EFFICACY    Vasodilator (peripheral), alpha-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 23210-58-4
            PubChem: 7848508
            ChEBI: 31688
            LigandBox: D01445
            NIKKAJI: J321.189D
ATOM        58
            1   C8x C    17.9900  -14.9100
            2   C8y C    17.9900  -16.3100
            3   C8x C    19.1800  -17.0100
            4   C8x C    20.4400  -16.3100
            5   C8y C    20.4400  -14.9100
            6   C8x C    19.1800  -14.2100
            7   C1c C    21.6300  -14.2100
            8   O1a O    16.8000  -17.0100
            9   C1c C    22.8200  -14.9100
            10  N1y N    24.0800  -14.2100
            11  C1a C    22.8200  -16.3100
            12  O1a O    21.6300  -12.8100
            13  C1x C    25.2700  -14.9100
            14  C1x C    26.4600  -14.2100
            15  C1y C    26.4600  -12.8100
            16  C1x C    25.2700  -12.1100
            17  C1x C    24.0800  -12.8100
            18  C1b C    27.7200  -12.1100
            19  C8y C    28.9100  -12.8100
            20  C8x C    28.9100  -14.2100
            21  C8x C    30.1000  -14.9100
            22  C8x C    31.3600  -14.2100
            23  C8x C    31.3600  -12.8100
            24  C8x C    30.1000  -12.1100
            25  O6a O    33.7631  -14.0706
            26  C6a C    34.9756  -14.7706
            27  C1c C    36.1881  -14.0706
            28  C1c C    37.4005  -14.7706
            29  C6a C    38.6131  -14.0706
            30  O6a O    39.8255  -14.7706
            31  O6a O    34.9756  -16.1705
            32  O1a O    36.1881  -12.6705
            33  O1a O    37.4005  -16.1706
            34  O6a O    38.6131  -12.6708
            35  C8x C    17.9900  -14.9100
            36  C8x C    19.1800  -14.2100
            37  C8y C    20.4400  -14.9100
            38  C8x C    20.4400  -16.3100
            39  C8x C    19.1800  -17.0100
            40  C8y C    17.9900  -16.3100
            41  O1a O    16.8000  -17.0100
            42  C1c C    21.6300  -14.2100
            43  O1a O    21.6300  -12.8100
            44  C1c C    22.8200  -14.9100
            45  C1a C    22.8200  -16.3100
            46  N1y N    24.0800  -14.2100
            47  C1x C    25.2700  -14.9100
            48  C1x C    26.4600  -14.2100
            49  C1y C    26.4600  -12.8100
            50  C1x C    25.2700  -12.1100
            51  C1x C    24.0800  -12.8100
            52  C1b C    27.7200  -12.1100
            53  C8y C    28.9100  -12.8100
            54  C8x C    28.9100  -14.2100
            55  C8x C    30.1000  -14.9100
            56  C8x C    31.3600  -14.2100
            57  C8x C    31.3600  -12.8100
            58  C8x C    30.1000  -12.1100
BOND        61
            1    25  26 1
            2    26  27 1
            3    27  28 1
            4    28  29 1
            5    29  30 1
            6    26  31 2
            7    27  32 1 #Down
            8    28  33 1 #Down
            9    29  34 2
            10    3   4 2
            11    9  11 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  23 1
            16   23  24 2
            17   24  19 1
            18    4   5 1
            19    7  12 1
            20    5   6 2
            21    6   1 1
            22    5   7 1
            23   10  13 1
            24   13  14 1
            25   14  15 1
            26   15  16 1
            27   16  17 1
            28   17  10 1
            29    2   8 1
            30   15  18 1
            31    1   2 2
            32   18  19 1
            33    7   9 1
            34    2   3 1
            35    9  10 1
            36   39  38 2
            37   44  45 1
            38   53  54 2
            39   54  55 1
            40   55  56 2
            41   56  57 1
            42   57  58 2
            43   58  53 1
            44   38  37 1
            45   42  43 1
            46   37  36 2
            47   36  35 1
            48   37  42 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  46 1
            55   40  41 1
            56   49  52 1
            57   35  40 2
            58   52  53 1
            59   42  44 1
            60   40  39 1
            61   44  46 1
BRACKET     1    15.4700  -17.6400   15.4700  -11.6900
            1    31.7800  -11.6900   31.7800  -17.6400
            1  2
  ORIGINAL  1    1   6   5   4   3   2   8   7  12   9  11  10  13  14  15  16
            1   17  18  19  20  21  22  23  24
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58
///
ENTRY       D01446                      Drug
NAME        Magnesium carbonate (JP18/USP);
            Magnesium carbonate (TN)
FORMULA     CO3. Mg. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01770  Laxative
             DG01979  Magnesium containing preparation
REMARK      Therapeutic category: 2344
            ATC code: A02AA01 A06AD01
            Product: D01446<JP>
            Product (mixture): D03960<JP> D08704<JP> D08708<JP>
EFFICACY    Antacid, Laxative
INTERACTION  
DBLINKS     CAS: 23389-33-5
            PubChem: 7848509
            LigandBox: D01446
ATOM        6
            1   C6a C    31.3667  -17.5725
            2   O6a O    31.3597  -16.1725
            3   O6a O    30.1579  -18.2786 #-
            4   O6a O    32.5827  -18.2663 #-
            5   Z   Mg   26.8803  -17.0803 #2+
            6   O0  O    36.4000  -17.1500
BOND        3
            1     1   3 1
            2     1   4 1
            3     1   2 2
BRACKET     1    34.4400  -18.2000   34.4400  -16.0300
            1    37.0300  -16.0300   37.0300  -18.2000
            1  x
  ORIGINAL  1    6
  REPEAT    1 
///
ENTRY       D01447                      Drug
NAME        Thioproperazine mesilate (JAN);
            Thioproperazine mesylate
FORMULA     C22H30N4O2S2. (CH4SO3)2
EXACT_MASS  638.1572
MOL_WEIGHT  638.8405
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB08
            Chemical structure group: DG00879
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2347-80-0
            PubChem: 7848510
            ChEBI: 32218
            LigandBox: D01447
            NIKKAJI: J561.942D
ATOM        40
            1   S2x S    15.9131  -20.7714
            2   N1y N    15.9131  -17.9714
            3   C8y C    17.1213  -18.6715
            4   C8y C    17.1154  -20.0715
            5   C8x C    18.3248  -20.7765
            6   C8x C    19.5402  -20.0818
            7   C8y C    19.5463  -18.6819
            8   C8x C    18.3369  -17.9768
            9   C8y C    14.6978  -20.0715
            10  C8y C    14.6978  -18.6715
            11  C8x C    13.4856  -17.9714
            12  C8x C    12.2732  -18.6715
            13  C8x C    12.2732  -20.0715
            14  C8x C    13.4856  -20.7714
            15  C1b C    15.9150  -16.5715
            16  C1b C    17.1283  -15.8731
            17  C1b C    17.1300  -14.4024
            18  N1y N    18.3434  -13.7040
            19  C1x C    19.5497  -14.4077
            20  C1x C    20.7630  -13.7094
            21  N1y N    20.7646  -12.3094
            22  C1x C    19.5532  -11.6079
            23  C1x C    18.3400  -12.3064
            24  C1a C    21.9779  -11.6110
            25  S4a S    20.7572  -17.9898
            26  N1c N    21.9668  -18.6953
            27  O1d O    21.7265  -17.0271
            28  O1d O    19.7645  -17.0271
            29  C1a C    23.1945  -17.9936
            30  C1a C    21.9607  -20.0899
            31  S4a S    30.1825  -18.0986
            32  O1d O    30.1896  -16.6986
            33  O1d O    30.1896  -19.4985
            34  C1a C    28.7825  -18.0986
            35  O1d O    31.5824  -18.0986
            36  S4a S    30.1825  -18.0986
            37  O1d O    30.1896  -16.6986
            38  O1d O    30.1896  -19.4985
            39  C1a C    28.7825  -18.0986
            40  O1d O    31.5824  -18.0986
BOND        41
            1    17  18 1
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     2  10 1
            6    18  19 1
            7    19  20 1
            8    20  21 1
            9    21  22 1
            10   22  23 1
            11   23  18 1
            12   21  24 1
            13    9   1 1
            14    1   4 1
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12  13 1
            19   13  14 2
            20   14   9 1
            21    3   2 1
            22    2  15 1
            23    3   4 2
            24   15  16 1
            25    4   5 1
            26   16  17 1
            27    5   6 2
            28    7  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
            32   26  29 1
            33   26  30 1
            34   31  32 2
            35   31  33 2
            36   31  34 1
            37   31  35 1
            38   36  37 2
            39   36  38 2
            40   36  39 1
            41   36  40 1
BRACKET     1    26.7400  -20.0200   26.7400  -15.3300
            1    32.9700  -15.3300   32.9700  -20.0200
            1  2
  ORIGINAL  1   31  32  33  34  35
  REPEAT    1   36  37  38  39  40
///
ENTRY       D01448                      Drug
NAME        Trifluoperazine maleate (JAN);
            Trifluoperazine (TN)
FORMULA     C21H24F3N3S. (C4H4O4)2
EXACT_MASS  639.1862
MOL_WEIGHT  639.6399
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB06
            Chemical structure group: DG00877
            Product (DG00877): D00799<US>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 605-75-4
            PubChem: 7848511
            ChEBI: 32259
            LigandBox: D01448
ATOM        44
            1   C8y C    17.5418  -18.2333
            2   N1y N    18.7497  -17.5389
            3   C8y C    17.5418  -19.6278
            4   C8x C    16.3282  -17.5389
            5   C8y C    19.9750  -18.2567
            6   C1b C    18.7497  -16.1210
            7   S2x S    18.7497  -20.3163
            8   C8x C    16.3282  -20.3163
            9   C8x C    15.1203  -18.2567
            10  C8y C    19.9750  -19.6045
            11  C8x C    21.1887  -17.5565
            12  C1b C    19.9750  -15.4208
            13  C8x C    15.1203  -19.6045
            14  C8x C    21.1887  -20.3046
            15  C8y C    22.4140  -18.2683
            16  C1b C    19.9750  -14.0146
            17  C8x C    22.4140  -19.5928
            18  N1y N    21.1887  -13.3145
            19  C1x C    21.2004  -11.9140
            20  C1x C    22.3965  -14.0146
            21  C1x C    22.4140  -11.2254
            22  C1x C    23.6277  -13.3028
            23  N1y N    23.6277  -11.9374
            24  C1a C    24.8647  -11.2664
            25  C1d C    23.6161  -17.5764
            26  X   F    24.7800  -16.8700
            27  X   F    24.2900  -18.7600
            28  X   F    22.8900  -16.3800
            29  C2b C    32.6453  -16.0332
            30  C2b C    31.0108  -16.0390
            31  C6a C    33.3225  -17.2123
            32  C6a C    30.3395  -17.2240
            33  O6a O    32.6510  -18.3856
            34  O6a O    34.6884  -17.1949
            35  O6a O    28.9735  -17.2240
            36  O6a O    31.0223  -18.3973
            37  C2b C    32.6453  -16.0332
            38  C2b C    31.0108  -16.0390
            39  C6a C    30.3395  -17.2240
            40  O6a O    28.9735  -17.2240
            41  O6a O    31.0223  -18.3973
            42  C6a C    33.3225  -17.2123
            43  O6a O    32.6510  -18.3856
            44  O6a O    34.6884  -17.1949
BOND        45
            1    10  14 1
            2    11  15 2
            3    12  16 1
            4    14  17 2
            5    16  18 1
            6    18  19 1
            7    18  20 1
            8    19  21 1
            9    20  22 1
            10   21  23 1
            11   23  24 1
            12    7  10 1
            13    9  13 1
            14   15  17 1
            15   22  23 1
            16    1   2 1
            17    1   3 2
            18    1   4 1
            19    2   5 1
            20    2   6 1
            21    3   7 1
            22    3   8 1
            23    4   9 2
            24    5  10 2
            25    5  11 1
            26    6  12 1
            27    8  13 2
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
            32   29  30 2
            33   29  31 1
            34   30  32 1
            35   31  33 1
            36   31  34 2
            37   32  35 1
            38   32  36 2
            39   37  38 2
            40   37  42 1
            41   38  39 1
            42   42  43 1
            43   42  44 2
            44   39  40 1
            45   39  41 2
BRACKET     1    27.4400  -19.1800   27.4400  -15.1900
            1    35.3500  -15.1900   35.3500  -19.1800
            1  2
  ORIGINAL  1   29  30  32  35  36  31  33  34
  REPEAT    1   37  38  39  40  41  42  43  44
///
ENTRY       D01449                      Drug
NAME        Carpipramine maleate (JAN);
            Defekton (TN)
FORMULA     C28H38N4O. C4H4O4
EXACT_MASS  562.3155
MOL_WEIGHT  562.6997
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      Same as: C12896
            Chemical structure group: DG01312
EFFICACY    Antidepressant
COMMENT     Tricyclic antidepressant, Iminodibenzyl derivative
INTERACTION  
DBLINKS     CAS: 100482-23-3
            PubChem: 7848512
            ChEBI: 31361
            LigandBox: D01449
            NIKKAJI: J2.207.061D
ATOM        41
            1   C2b C    29.2393  -18.2809
            2   C2b C    27.5406  -18.2866
            3   C6a C    29.9140  -19.4559
            4   C6a C    26.8715  -19.4675
            5   O6a O    29.2450  -20.6252
            6   O6a O    25.5102  -19.4675
            7   O6a O    27.5520  -20.6369
            8   O6a O    31.2966  -19.4546
            9   C1x C    17.7989  -21.0089
            10  C8y C    16.9638  -19.8953
            11  C8y C    17.3117  -18.5730
            12  N1y N    18.5645  -17.9466
            13  C1x C    19.1909  -21.0089
            14  C8y C    19.7477  -18.5730
            15  C8y C    20.0261  -19.9649
            16  C8x C    16.2678  -17.5986
            17  C8x C    14.9454  -17.9466
            18  C8x C    14.5974  -19.3385
            19  C8x C    15.6414  -20.3129
            20  C8x C    21.3484  -20.3825
            21  C8x C    22.3924  -19.4777
            22  C8x C    22.1140  -18.0858
            23  C8x C    20.7916  -17.6682
            24  C1b C    18.5645  -16.5546
            25  C1b C    19.7477  -15.8587
            26  C1b C    20.9560  -16.5498
            27  N1y N    22.1376  -15.8609
            28  C1x C    23.3271  -16.5412
            29  C1x C    24.5297  -15.8404
            30  C1z C    24.5241  -14.4484
            31  C1x C    23.3346  -13.7681
            32  C1x C    22.1320  -14.4690
            33  N1y N    25.7377  -13.7409
            34  C1x C    26.9553  -14.4368
            35  C1x C    28.1578  -13.7355
            36  C1x C    28.1516  -12.3436
            37  C1x C    26.9339  -11.6477
            38  C1x C    25.7315  -12.3489
            39  C5a C    25.7172  -15.7111
            40  O5a O    25.6942  -17.1110
            41  N1a N    27.0251  -15.2016
BOND        44
            1     4   6 1
            2     4   7 2
            3     1   2 2
            4     1   3 1
            5     2   4 1
            6     3   5 1
            7     3   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25   12  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   30  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   33  38 1
            42   30  39 1
            43   39  40 2
            44   39  41 1
///
ENTRY       D01450                      Drug
NAME        Bupivacaine hydrochloride (USP);
            Bupivacaine hydrochloride hydrate (JP18);
            Marcaine (TN)
FORMULA     C18H28N2O. HCl. H2O
EXACT_MASS  342.2074
MOL_WEIGHT  342.9039
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1214
            ATC code: N01BB01
            Chemical structure group: DG00801
            Product (DG00801): D07552<US> D01450<JP/US>
            Product (mixture): D11569<US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 14252-80-3
            PubChem: 7848513
            ChEBI: 60789
            LigandBox: D01450
ATOM        23
            1   C1y C    22.9876  -17.0670
            2   N1y N    22.9702  -18.4666
            3   C5a C    21.7746  -16.3556
            4   C1b C    21.7512  -19.1547
            5   N1b N    20.5615  -17.0496
            6   O5a O    21.7862  -14.9501
            7   C1b C    20.5498  -18.4549
            8   C8y C    19.4185  -16.3382
            9   C1b C    19.3369  -19.1487
            10  C8y C    18.1297  -17.0320
            11  C8y C    19.3602  -14.9325
            12  C1a C    19.3369  -20.5427
            13  C8x C    16.9225  -16.3206
            14  C1a C    18.1297  -18.4257
            15  C8x C    18.1471  -14.2270
            16  C8x C    16.9225  -14.9208
            17  C1a C    20.5679  -14.2445
            18  C1x C    24.1738  -19.1815
            19  C1x C    25.3947  -18.4968
            20  C1x C    25.4122  -17.0972
            21  C1x C    24.2086  -16.3822
            22  X   Cl   28.3695  -17.8451
            23  O0  O    31.5703  -17.8269
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  16 2
            17   11  17 1
            18    2  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    1  21 1
///
ENTRY       D01451                      Drug
NAME        Scopolamine butylbromide (JP18);
            Butylscopolamine bromide;
            Buscopan (TN)
FORMULA     C21H30NO4. Br
EXACT_MASS  439.1358
MOL_WEIGHT  440.3712
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 1242
            ATC code: A03BB01
            Product: D01451<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 149-64-4
            PubChem: 7848514
            ChEBI: 32123
            LigandBox: D01451
            NIKKAJI: J363.295D
ATOM        27
            1   C1y C    18.3400   -7.5600
            2   C1y C    18.6200   -6.3700
            3   C1y C    19.4600   -7.2800
            4   O2x O    17.2900   -6.1600
            5   C1y C    19.8100   -6.0900
            6   N2y N    18.5500   -4.7600 #+
            7   C1x C    21.3500   -7.2800
            8   C1x C    21.0700   -6.0900
            9   C1y C    22.3300   -7.7700
            10  O7a O    23.3800   -8.6800
            11  C7a C    24.7800   -8.6800
            12  O6a O    25.4800   -9.8700
            13  C1c C    25.4800   -7.4900
            14  C8y C    26.8800   -7.4900
            15  C8x C    27.5800   -8.6800
            16  C8x C    28.9800   -8.6800
            17  C8x C    29.6800   -7.4900
            18  C8x C    28.9800   -6.3000
            19  C8x C    27.5800   -6.3000
            20  C1b C    24.7800   -6.2300
            21  O1a O    25.4800   -5.0400
            22  C1b C    17.2891   -5.3683
            23  C1b C    16.1425   -4.5880
            24  C1a C    18.5500   -3.3600
            25  C1b C    14.8921   -5.1918
            26  C1a C    13.7415   -4.4089
            27  X   Br   16.4500   -3.0800 #-
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1 #Down
            10    2   4 1
            11    5   6 1
            12    8   9 1
            13   10  11 1
            14   11  12 2
            15   11  13 1
            16   13  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   14  19 1
            23   13  20 1 #Down
            24   20  21 1
            25    6  22 1
            26   22  23 1
            27    6  24 1
            28   23  25 1
            29   25  26 1
///
ENTRY       D01452                      Drug
NAME        Isopropyl unoprostone (JAN);
            Unoprostone isopropyl;
            Rescula (TN)
FORMULA     C25H44O5
EXACT_MASS  424.3189
MOL_WEIGHT  424.6139
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EE02
            Chemical structure group: DG01139
            Product (DG01139): D01452<JP>
EFFICACY    Antiglaucoma
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 120373-24-2
            PubChem: 7848515
            ChEBI: 31731
            LigandBox: D01452
            NIKKAJI: J615.830G
ATOM        30
            1   C1y C    26.9511  -16.3313
            2   C1y C    26.9452  -17.7198
            3   C1y C    25.6326  -15.9112
            4   C1b C    28.3571  -14.8085
            5   C1y C    25.6500  -18.1457
            6   C1b C    28.1412  -18.7523
            7   C1x C    24.8274  -17.0371
            8   O1a O    25.1833  -14.5636
            9   C2b C    29.5474  -15.5086
            10  O1a O    25.2124  -19.5051
            11  C1b C    29.3315  -18.0698
            12  C2b C    30.9126  -15.5086
            13  C5a C    30.5216  -18.7523
            14  C1b C    32.0970  -14.8085
            15  C1b C    31.7119  -18.0698
            16  O5a O    30.5216  -20.1292
            17  C1b C    33.2754  -15.4912
            18  C1b C    32.9020  -18.7523
            19  C1b C    34.4657  -14.8028
            20  C1b C    34.1097  -18.0698
            21  C7a C    35.6500  -15.4795
            22  C1b C    35.2823  -18.7523
            23  O7a O    36.8635  -14.7618
            24  O6a O    35.6617  -16.8796
            25  C1b C    36.4901  -18.0698
            26  C1c C    38.0796  -15.4469
            27  C1b C    37.6925  -18.7787
            28  C1a C    38.9077  -18.0920
            29  C1a C    39.2839  -14.7345
            30  C1a C    38.0662  -16.8282
BOND        30
            1    15  18 1
            2    17  19 1
            3    18  20 1
            4    19  21 1
            5    20  22 1
            6    21  23 1
            7    21  24 2
            8    22  25 1
            9     5   7 1
            10    1   2 1
            11    1   3 1
            12    1   4 1 #Down
            13    2   5 1
            14    2   6 1 #Up
            15    3   7 1
            16    3   8 1 #Down
            17    4   9 1
            18    5  10 1 #Down
            19    6  11 1
            20    9  12 2
            21   11  13 1
            22   23  26 1
            23   12  14 1
            24   13  15 1
            25   13  16 2
            26   25  27 1
            27   14  17 1
            28   27  28 1
            29   26  29 1
            30   26  30 1
///
ENTRY       D01453                      Drug
NAME        Caffeine hydrate (JP18);
            Caffeine monohydrate;
            Caffeine (TN)
FORMULA     C8H10N4O2. H2O
EXACT_MASS  212.0909
MOL_WEIGHT  212.2059
SOURCE      Coffea arabica [TAX:13443]
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01612  Xanthine-type central nervous system stimulant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2115
            ATC code: D11AX26 N06BC01
            Chemical structure group: DG00974
            Product (DG00974): D00528<JP> D01453<JP> D07603<US>
            Product (mixture): D12295<US>
EFFICACY    Stimulant (central), Adenosine receptor antagonist, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2A [HSA:135] [KO:K04266]
            PDE [HSA:5153 5138 5139 5140 5141 5142 5143 5144 8654] [KO:K13755 K18283 K19021 K13296 K13293 K13762]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 5743-12-4
            PubChem: 7848516
            ChEBI: 31332
            LigandBox: D01453
            NIKKAJI: J244.705C
ATOM        15
            1   O0  O    24.1379  -11.5446
            2   C8y C    16.6622  -10.8171
            3   C8y C    16.6622  -12.2416
            4   C8y C    17.8649  -10.1105
            5   N4y N    15.3601  -10.3850
            6   N4y N    17.8649  -12.9248
            7   N5x N    15.3601  -12.6737
            8   N4y N    19.0852  -10.8462
            9   O5x O    17.8649   -8.7325
            10  C8x C    14.5428  -11.5409
            11  C8y C    19.0852  -12.1892
            12  C1a C    17.8649  -14.3553
            13  C1a C    20.3055  -10.1632
            14  O5x O    20.3347  -12.8898
            15  C1a C    14.9204   -9.0467
BOND        15
            1     2   3 2
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     5  10 1
            9     6  11 1
            10    6  12 1
            11    8  13 1
            12   11  14 2
            13    7  10 2
            14    8  11 1
            15    5  15 1
///
ENTRY       D01454                      Drug
NAME        Bupranolol hydrochloride (JP18)
FORMULA     C14H22ClNO2. HCl
EXACT_MASS  307.1106
MOL_WEIGHT  308.2439
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      ATC code: C07AA19
            Chemical structure group: DG00311
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 15148-80-8
            PubChem: 7848517
            ChEBI: 31323
            LigandBox: D01454
            NIKKAJI: J220.534C
ATOM        19
            1   X   Cl   23.1661  -21.6550
            2   O2a O    15.5189  -17.5651
            3   C1b C    16.6944  -16.8737
            4   C1c C    17.9391  -17.5651
            5   C1b C    19.1837  -16.8737
            6   O1a O    17.9391  -18.9481
            7   N1b N    20.3592  -17.5651
            8   C1d C    21.6039  -16.8737
            9   C1a C    22.7900  -17.5848
            10  C1a C    21.6267  -15.4909
            11  C1a C    22.8128  -16.2020
            12  C8y C    15.5189  -18.9651
            13  C8y C    14.3203  -19.6573
            14  C8x C    14.3205  -21.0573
            15  C8x C    15.5330  -21.7572
            16  C8y C    16.7316  -21.0650
            17  C8x C    16.7314  -19.6650
            18  X   Cl   13.1356  -18.9734
            19  C1a C    17.9451  -21.7654
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    2  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   12  17 1
            17   13  18 1
            18   16  19 1
///
ENTRY       D01455                      Drug
NAME        Cifenline succinate (USAN);
            Cibenzoline succinate (JP18);
            Cibenol (TN);
            Cipralan (TN)
FORMULA     C18H18N2. C4H6O4
EXACT_MASS  380.1736
MOL_WEIGHT  380.437
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2129
            ATC code: C01BG07
            Chemical structure group: DG00209
            Product (DG00209): D01455<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 100678-32-8
            PubChem: 7848518
            ChEBI: 31396
            LigandBox: D01455
            NIKKAJI: J364.406E
ATOM        28
            1   O6a O    28.6206  -16.4110
            2   C6a C    29.8130  -17.1124
            3   C1b C    31.0755  -16.4110
            4   C1b C    32.2680  -17.1124
            5   C6a C    33.4604  -16.4110
            6   O6a O    34.7230  -17.1124
            7   O6a O    29.8130  -18.5153
            8   O6a O    33.4604  -15.0081
            9   C8x C    19.5021  -17.8163
            10  C8x C    19.5021  -19.2191
            11  C8x C    20.6946  -19.9206
            12  C8x C    21.9571  -19.2191
            13  C8y C    21.9571  -17.8163
            14  C8x C    20.6946  -17.1148
            15  C1z C    23.1496  -17.1120
            16  C1x C    22.4481  -15.9196
            17  C1y C    23.8510  -15.9196
            18  C2y C    25.0692  -15.2199
            19  N2x N    26.3859  -15.6250
            20  C1x C    27.1782  -14.4978
            21  C1x C    26.3510  -13.3960
            22  N1x N    25.0475  -13.8423
            23  C8x C    24.3420  -19.2191
            24  C8y C    24.3420  -17.8163
            25  C8x C    25.6046  -19.9206
            26  C8x C    26.7970  -19.2191
            27  C8x C    26.7970  -17.8163
            28  C8x C    25.6046  -17.1148
BOND        30
            1     2   7 2
            2     5   8 2
            3     3   4 1
            4     1   2 1
            5     4   5 1
            6     5   6 1
            7     2   3 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   16  17 1
            15   17  15 1
            16   15  16 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23   13  15 1
            24   23  24 1
            25   23  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   24  28 2
            30   15  24 1
///
ENTRY       D01456                      Drug
NAME        Tetragastrin (JAN)
FORMULA     C29H36N6O6S
EXACT_MASS  596.2417
MOL_WEIGHT  596.6977
EFFICACY    Diagnostic (gastric secretory)
DBLINKS     CAS: 1947-37-1
            PubChem: 7848519
            ChEBI: 137728 180551
            LigandBox: D01456
            NIKKAJI: J128.630G
ATOM        42
            1   C1b C    29.4500  -24.4415
            2   C8y C    36.7267  -24.4202
            3   C8x C    36.7197  -25.8245
            4   C8x C    37.9323  -26.5327
            5   C8x C    39.1519  -25.8368
            6   C8x C    39.1591  -24.4324
            7   C8x C    37.9464  -23.7241
            8   C8y C    26.0951  -18.1717
            9   C8y C    27.4994  -18.1717
            10  C8x C    28.2017  -16.9556
            11  C8x C    27.4994  -15.7394
            12  C8x C    26.0951  -15.7394
            13  C8x C    25.3931  -16.9556
            14  C8y C    25.8098  -19.5410
            15  C8x C    27.0172  -20.2391
            16  N4x N    28.0542  -19.3064
            17  N1a N    23.3930  -22.3490
            18  C1c C    24.6058  -21.6470
            19  C5a C    25.8185  -22.3421
            20  N1b N    27.0315  -21.6400
            21  C1c C    28.2442  -22.3350
            22  C5a C    29.4570  -21.6329
            23  N1b N    30.6698  -22.3279
            24  C1c C    31.8826  -21.6257
            25  C5a C    33.0954  -22.3209
            26  N1b N    34.3081  -21.6187
            27  C1c C    35.5210  -22.3137
            28  C5a C    36.7337  -21.6116
            29  C1b C    24.6688  -20.2427
            30  O5a O    25.8115  -23.7464
            31  C1b C    28.2372  -23.7392
            32  C1b C    31.8756  -20.2214
            33  O5a O    29.4500  -20.2285
            34  O5a O    33.0884  -23.7251
            35  C1b C    35.5140  -23.7179
            36  N1a N    37.9466  -22.3137
            37  C6a C    33.0884  -19.5192
            38  O6a O    34.3011  -20.2144
            39  O6a O    33.0813  -18.1148
            40  S2a S    29.4456  -25.8458
            41  C1a C    30.6596  -26.5516
            42  O5a O    36.7338  -20.2060
BOND        44
            1    22  23 1
            2     2   3 2
            3    23  24 1
            4    14  15 2
            5    24  25 1
            6    15  16 1
            7    25  26 1
            8    16   9 1
            9    26  27 1
            10    8  14 1
            11   27  28 1
            12    3   4 1
            13    4   5 2
            14    5   6 1
            15   18  29 1 #Up
            16   19  30 2
            17    6   7 2
            18   21  31 1 #Down
            19   24  32 1 #Up
            20    8   9 2
            21   22  33 2
            22   25  34 2
            23    9  10 1
            24   27  35 1 #Down
            25   10  11 2
            26   28  36 1
            27   29  14 1
            28   31   1 1
            29   17  18 1
            30   32  37 1
            31   11  12 1
            32   37  38 2
            33   35   2 1
            34   18  19 1
            35   37  39 1
            36   12  13 2
            37    1  40 1
            38   19  20 1
            39   40  41 1
            40   13   8 1
            41   20  21 1
            42    7   2 1
            43   21  22 1
            44   28  42 2
///
ENTRY       D01457                      Drug
NAME        Cycotiamine hydrochloride (JAN)
FORMULA     C13H16N4O3S. HCl
EXACT_MASS  344.071
MOL_WEIGHT  344.8171
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 19488-19-8
            PubChem: 7848520
            ChEBI: 31449
            LigandBox: D01457
ATOM        22
            1   X   Cl   22.9026  -25.1418
            2   N5x N    11.2700  -22.6100
            3   C8y C    11.2700  -24.0100
            4   N5x N    12.4824  -24.7100
            5   C8x C    13.6949  -24.0100
            6   C8y C    13.6949  -22.6100
            7   C8y C    12.4824  -21.9100
            8   C1a C    10.0576  -24.7100
            9   C1b C    14.9260  -21.8990
            10  N1c N    16.1312  -22.5947
            11  N1a N    12.4824  -20.5102
            12  C4a C    17.3135  -21.9119
            13  C2c C    16.1316  -24.0096
            14  C2y C    17.3205  -24.6959
            15  C1a C    14.8957  -24.7239
            16  S2x S    18.5038  -24.0124
            17  C1x C    17.3210  -26.1097
            18  C1x C    18.5103  -26.7961
            19  O7x O    19.6939  -26.1125
            20  C7x C    19.6938  -24.7102
            21  O6a O    20.8906  -24.0243
            22  O4a O    18.5075  -22.6012
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     9  10 1
            10    7  11 1
            11   10  12 1
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   20  21 2
            22   12  22 2
///
ENTRY       D01458                      Drug
NAME        Variotin (JAN);
            Pecilocin (INN)
FORMULA     C17H25NO3
EXACT_MASS  291.1834
MOL_WEIGHT  291.3853
SOURCE      Paecilomyces varioti var. antibioticus
REMARK      Same as: C12905
            ATC code: D01AA04
EFFICACY    Antibiotic, Antifungal
COMMENT     Polyene
DBLINKS     CAS: 19504-77-9
            PubChem: 7848521
            ChEBI: 32289
            LigandBox: D01458
            NIKKAJI: J10.972J
ATOM        21
            1   O1a O    28.1231  -21.0156
            2   C1x C    18.0065  -20.9524
            3   N1y N    18.4429  -19.6202
            4   C5x C    17.3057  -18.7931
            5   C1x C    16.1686  -19.6202
            6   C1x C    16.6048  -20.9524
            7   C5a C    19.6492  -18.9134
            8   C2b C    20.8599  -19.6144
            9   C2b C    22.0706  -18.9134
            10  C2b C    23.2814  -19.6144
            11  C2b C    24.4921  -18.9134
            12  C2c C    25.7027  -19.6144
            13  C2b C    26.9135  -18.9134
            14  C1c C    28.1241  -19.6144
            15  C1b C    29.3348  -18.9134
            16  C1b C    30.5455  -19.6144
            17  C1b C    31.7561  -18.9134
            18  O5a O    19.6456  -17.5116
            19  C1a C    25.7027  -21.0162
            20  O5x O    17.3057  -17.3913
            21  C1a C    32.9590  -19.6058
BOND        21
            1    10  11 2
            2     6   2 1
            3    11  12 1
            4    12  13 2
            5     3   7 1
            6    13  14 1
            7     2   3 1
            8    14  15 1
            9     7   8 1
            10   15  16 1
            11    3   4 1
            12   16  17 1
            13    8   9 2
            14    7  18 2
            15    4   5 1
            16   12  19 1
            17    9  10 1
            18    5   6 1
            19    4  20 2
            20   14   1 1 #Up
            21   17  21 1
///
ENTRY       D01459                      Drug
NAME        Mesna (JAN/USP/INN);
            Mesnex (TN);
            Uromitexan (TN)
FORMULA     C2H5O3S2. Na
EXACT_MASS  163.9578
MOL_WEIGHT  164.1791
REMARK      Therapeutic category: 3929
            ATC code: R05CB05 V03AF01
            Product: D01459<JP/US>
EFFICACY    Antidote
INTERACTION  
DBLINKS     CAS: 19767-45-4
            PubChem: 7848522
            ChEBI: 31824
            LigandBox: D01459
            NIKKAJI: J10.961D
ATOM        8
            1   Z   Na   22.3410  -20.8260 #+
            2   S4a S    25.5574  -18.6269
            3   O1d O    24.1639  -18.6269
            4   C1b C    26.9509  -18.6269
            5   C1b C    27.6476  -19.8338
            6   S1a S    29.0411  -19.8338
            7   O1d O    25.5606  -17.2158
            8   O1d O    25.5658  -20.0417 #-
BOND        6
            1     2   3 2
            2     2   4 1
            3     4   5 1
            4     5   6 1
            5     2   7 2
            6     2   8 1
///
ENTRY       D01460                      Drug
NAME        Homochlorcyclizine hydrochloride (JP18);
            Homochlorcyclizine dihydrochloride;
            SA 97 dihydrochloride;
            Homoclomin (TN)
FORMULA     C19H23ClN2. 2HCl
EXACT_MASS  386.1083
MOL_WEIGHT  387.7742
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4419
            Chemical structure group: DG01328
            Product (DG01328): D01460<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 1982-36-1
            PubChem: 7848523
            ChEBI: 31671
            LigandBox: D01460
            NIKKAJI: J1.962.282G
ATOM        24
            1   X   Cl   30.8000  -16.9400
            2   C1x C    21.5600  -14.8400
            3   C1x C    21.4200  -13.5100
            4   C1x C    22.3300  -12.3900
            5   N1y N    23.8000  -12.6000
            6   N1y N    22.7500  -15.6100
            7   C1x C    24.5000  -13.7200
            8   C1x C    24.0800  -15.1200
            9   C1a C    24.5000  -11.4100
            10  C8y C    21.4900  -17.6400
            11  C1c C    22.7500  -17.0100
            12  C8y C    24.0100  -17.7100
            13  C8x C    24.0100  -19.1800
            14  C8x C    25.1300  -19.8800
            15  C8y C    26.3900  -19.1800
            16  C8x C    26.3900  -17.7800
            17  C8x C    25.2000  -17.0800
            18  C8x C    20.3000  -16.9400
            19  C8x C    19.1100  -17.6400
            20  C8x C    19.1100  -18.9700
            21  C8x C    20.3000  -19.6700
            22  C8x C    21.4900  -19.0400
            23  X   Cl   27.5800  -19.9500
            24  X   Cl   30.8000  -16.9400
BOND        24
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     5   9 1
            9    10  11 1
            10    6  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   10  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   10  22 1
            24   15  23 1
BRACKET     1    29.2600  -17.7800   29.2600  -16.1000
            1    31.7100  -16.1000   31.7100  -17.7800
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
///
ENTRY       D01461                      Drug
NAME        Bolandiol dipropionate (JAN/USAN)
FORMULA     C24H36O4
EXACT_MASS  388.2614
MOL_WEIGHT  388.5402
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
EFFICACY    Anabolic
COMMENT     Estren derivative
INTERACTION  
DBLINKS     CAS: 1986-53-4
            PubChem: 7848524
            ChEBI: 31297
            LigandBox: D01461
            NIKKAJI: J7.842E
ATOM        28
            1   C1x C    22.1865  -17.5205
            2   C1y C    22.1865  -18.8916
            3   C2x C    23.3802  -19.5702
            4   C1x C    23.3802  -16.8277
            5   C1y C    24.5598  -17.5205
            6   C2y C    24.5538  -18.8916
            7   C1x C    25.7487  -19.5753
            8   C1x C    26.9353  -18.9020
            9   C1y C    25.7605  -16.8329
            10  C1y C    26.9355  -17.5337
            11  C1x C    26.9585  -14.7987
            12  C1x C    25.7721  -15.4653
            13  C1z C    28.1403  -15.4851
            14  C1y C    28.1700  -16.8486
            15  C1x C    30.5542  -16.8777
            16  C1x C    30.5012  -15.5143
            17  C1y C    29.3255  -14.8252
            18  O7a O    21.0061  -19.5702
            19  C7a C    19.8257  -18.8916
            20  C1b C    18.6381  -19.5702
            21  C1a C    17.4578  -18.8916
            22  O6a O    19.8257  -17.5205
            23  O7a O    29.3425  -13.4540
            24  C7a C    30.5199  -12.7563
            25  C1b C    31.7074  -13.4490
            26  C1a C    32.8877  -12.7563
            27  O6a O    30.5171  -11.3852
            28  C1a C    28.1530  -14.0639
BOND        31
            1     7   8 1
            2    15  16 1
            3    16  17 1
            4    17  13 1
            5    14  15 1
            6     8  10 1
            7     2  18 1 #Up
            8     9   5 1
            9    18  19 1
            10    5   4 1
            11   19  20 1
            12    4   1 1
            13   20  21 1
            14   19  22 2
            15    1   2 1
            16   17  23 1 #Up
            17    9  10 1
            18   23  24 1
            19   10  14 1
            20   24  25 1
            21   13  11 1
            22   25  26 1
            23   11  12 1
            24   24  27 2
            25   12   9 1
            26    2   3 1
            27    3   6 2
            28    5   6 1
            29    6   7 1
            30   13  28 1 #Up
            31   13  14 1
///
ENTRY       D01462                      Drug
NAME        Lisuride maleate (JAN)
FORMULA     C20H26N4O. C4H4O4
EXACT_MASS  454.2216
MOL_WEIGHT  454.5188
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
REMARK      ATC code: G02CB02 N02CA07
            Chemical structure group: DG00453
EFFICACY    Antimigraine, Dopamine receptor agonist
COMMENT     Ergot alkaloid
            Prolactin inhibitor
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
INTERACTION  
DBLINKS     CAS: 19875-60-6
            PubChem: 7848525
            ChEBI: 31776
            LigandBox: D01462
            NIKKAJI: J240.215G
ATOM        33
            1   C8x C    23.3538  -18.5435
            2   C8x C    23.3538  -19.9101
            3   C8x C    24.5401  -17.8602
            4   C8y C    25.7194  -18.5435
            5   C1x C    28.0806  -19.9202
            6   C2y C    26.9060  -17.8653
            7   C1y C    28.0807  -18.5564
            8   N1y N    29.2665  -17.8845
            9   C1y C    28.1031  -15.8306
            10  C2x C    26.8470  -16.5022
            11  C8y C    25.7136  -19.9101
            12  C8y C    24.5368  -20.5875
            13  N4x N    24.5351  -21.9921
            14  C8x C    26.8873  -21.9484
            15  C8y C    26.8889  -20.5905
            16  N1b N    28.1142  -14.4640
            17  C5a C    29.3033  -13.7905
            18  N1c N    30.4810  -14.4833
            19  C1b C    31.6703  -13.8098
            20  C1a C    30.4445  -18.5776
            21  C1b C    30.4699  -15.8500
            22  C1x C    29.2808  -16.5235
            23  C1a C    31.6477  -16.5428
            24  C1a C    32.8481  -14.5029
            25  O5a O    29.2995  -12.4100
            26  C6a C    39.4265  -20.0084
            27  C2b C    38.7455  -18.8337
            28  O6a O    38.7517  -21.1893
            29  O6a O    40.7887  -20.0020
            30  C2b C    37.1147  -18.8398
            31  C6a C    36.4399  -20.0207
            32  O6a O    35.0776  -20.0207
            33  O6a O    37.1272  -21.1955
BOND        35
            1    10   6 2
            2     4  11 1
            3    15   5 1
            4     5   7 1
            5     6   4 1
            6    11  12 2
            7    12  13 1
            8    14  15 2
            9    15  11 1
            10   13  14 1
            11    1   2 2
            12    9  16 1 #Down
            13    2  12 1
            14   19  24 1
            15   16  17 1
            16    4   3 2
            17    3   1 1
            18   17  18 1
            19   18  19 1
            20    6   7 1
            21    8  20 1
            22    7   8 1
            23   18  21 1
            24    8  22 1
            25   22   9 1
            26   21  23 1
            27    9  10 1
            28   17  25 2
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 2
            33   30  31 1
            34   31  32 1
            35   31  33 2
///
ENTRY       D01463                      Drug
NAME        Diponium bromide (JAN/INN);
            Dipenine bromide
FORMULA     C20H38NO2. Br
EXACT_MASS  403.2086
MOL_WEIGHT  404.4252
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Antispasmodic
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 2001-81-2
            PubChem: 7848526
            ChEBI: 31510
            LigandBox: D01463
            NIKKAJI: J220.084H
ATOM        24
            1   X   Br   17.7800  -18.0600 #-
            2   C1x C    24.5000  -21.8400
            3   C1x C    25.9000  -21.8400
            4   C1x C    26.3200  -20.5100
            5   C1x C    25.2000  -19.6700
            6   C1y C    24.0800  -20.5100
            7   C1c C    22.8900  -19.8100
            8   C7a C    21.6300  -20.5100
            9   O7a O    20.4400  -19.8100
            10  C1b C    19.2500  -20.5100
            11  C1b C    17.9900  -19.8100
            12  N1d N    16.8000  -20.5100 #+
            13  C1b C    15.6100  -19.8100
            14  C1a C    14.3500  -20.5100
            15  O6a O    21.6300  -21.9100
            16  C1y C    22.8900  -18.4100
            17  C1x C    24.0100  -17.5700
            18  C1x C    23.5900  -16.2400
            19  C1x C    22.1900  -16.2400
            20  C1x C    21.7000  -17.5700
            21  C1b C    16.8000  -19.1100
            22  C1a C    15.5876  -18.4100
            23  C1b C    16.8000  -21.9100
            24  C1a C    15.5876  -22.6100
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    8  15 2
            15    7  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   16  20 1
            21   12  21 1
            22   21  22 1
            23   12  23 1
            24   23  24 1
///
ENTRY       D01464                      Drug
NAME        Flumethasone pivalate (USP);
            Flumetasone pivalate (JAN/BAN);
            Locorten (TN)
FORMULA     C27H36F2O6
EXACT_MASS  494.248
MOL_WEIGHT  494.5679
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB03 D07XB01
            Chemical structure group: DG00412
EFFICACY    Anti-inflammaotry, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2002-29-1
            PubChem: 7848527
            ChEBI: 31620
            LigandBox: D01464
            NIKKAJI: J7.845J
ATOM        35
            1   C2x C    19.6000  -28.5600
            2   C5x C    19.6000  -29.9600
            3   C2x C    20.8600  -30.5900
            4   C2y C    22.0500  -29.9600
            5   C1z C    22.0500  -28.5600
            6   C2x C    20.8600  -27.9300
            7   C1y C    23.1700  -30.5900
            8   C1x C    24.3600  -29.9600
            9   C1y C    24.3600  -28.5600
            10  C1z C    23.1700  -27.9300
            11  C1y C    25.5500  -27.9300
            12  C1z C    25.5500  -26.5300
            13  C1x C    24.3600  -25.9000
            14  C1y C    23.1700  -26.5300
            15  C1x C    27.9300  -27.9300
            16  C1y C    27.9300  -26.5300
            17  C1z C    26.7400  -25.9000
            18  C1a C    22.0500  -27.2300
            19  O1a O    22.0500  -25.9000
            20  C1a C    25.5500  -25.2000
            21  C1a C    29.0500  -25.9000
            22  C5a C    26.7400  -24.1500
            23  X   F    23.1700  -29.2600
            24  O1a O    27.9300  -24.9900
            25  O5x O    18.4100  -30.5900
            26  O5a O    27.9300  -23.5200
            27  X   F    23.1000  -31.9900
            28  C1b C    25.5406  -23.4279
            29  O7a O    24.3135  -24.1066
            30  C7a C    23.0850  -23.3672
            31  C1d C    21.8663  -24.0417
            32  O6a O    23.1104  -21.9800
            33  C1a C    20.6333  -23.3002
            34  C1a C    23.0787  -24.7417
            35  C1a C    20.6538  -24.7417
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30    7  27 1 #Down
            31   22  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   31  33 1
            37   31  34 1
            38   31  35 1
///
ENTRY       D01465                      Drug
NAME        Nizofenone fumarate (JAN);
            Ekonal (TN)
FORMULA     C21H21ClN4O3. C4H4O4
EXACT_MASS  528.1412
MOL_WEIGHT  528.9416
REMARK      ATC code: N06BX10
            Chemical structure group: DG00980
EFFICACY    Nootropic, Vasodilator (cerebral)
COMMENT     Thromboxane A2 biosynthesis inhibitor
DBLINKS     CAS: 54533-86-7
            PubChem: 7848528
            ChEBI: 31914
            LigandBox: D01465
            NIKKAJI: J358.807F
ATOM        37
            1   C6a C    28.8447  -18.6855
            2   C2b C    30.0564  -19.3880
            3   O6a O    27.6330  -19.3880
            4   O6a O    28.8447  -17.2866
            5   C2b C    31.2739  -18.6855
            6   C6a C    32.4856  -19.3880
            7   O6a O    33.6973  -18.6855
            8   O6a O    32.4856  -20.7869
            9   C1b C    24.8579  -15.2295
            10  N1c N    26.0706  -14.5292
            11  C8y C    23.6450  -14.5292
            12  N4y N    22.5078  -15.3466
            13  C8y C    22.5709  -16.7471
            14  N5x N    23.2189  -13.1949
            15  C8x C    21.8184  -13.1880
            16  C8x C    21.3789  -14.5177
            17  C1b C    26.0706  -13.1287
            18  C1b C    27.2836  -15.2295
            19  C1a C    27.2836  -12.4285
            20  C1a C    28.4965  -14.5292
            21  C8x C    16.5046  -17.4241
            22  C8x C    16.5046  -18.8246
            23  C8x C    17.7204  -19.5248
            24  C8y C    17.7204  -16.7238
            25  C8y C    18.9291  -17.4241
            26  C8x C    18.9231  -18.8246
            27  C5a C    20.1450  -16.7291
            28  C8y C    21.3549  -17.4344
            29  C8x C    21.3422  -18.8313
            30  C8y C    22.5456  -19.5406
            31  C8x C    23.8315  -18.8532
            32  C8x C    23.7743  -17.4563
            33  O5a O    20.1510  -15.3286
            34  N2b N    22.5328  -20.9411 #+
            35  O3a O    21.3143  -21.6327 #-
            36  O3a O    23.7400  -21.6512
            37  X   Cl   17.7070  -15.3164
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    17  19 1
            9     9  10 1
            10   18  20 1
            11    9  11 1
            12   12  13 1
            13   12  11 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   16  12 1
            18   28  27 1
            19   27  25 1
            20   25  24 2
            21   24  21 1
            22   21  22 2
            23   22  23 1
            24   23  26 2
            25   28  29 2
            26   29  30 1
            27   30  31 2
            28   31  32 1
            29   32  13 2
            30   13  28 1
            31   25  26 1
            32   27  33 2
            33   30  34 1
            34   10  17 1
            35   34  35 1
            36   34  36 2
            37   10  18 1
            38   24  37 1
///
ENTRY       D01466                      Drug
NAME        Ethenzamide (JP18/INN);
            Ethenzamide (TN)
FORMULA     C9H11NO2
EXACT_MASS  165.079
MOL_WEIGHT  165.1891
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Therapeutic category: 1143
            ATC code: N02BA07
            Product: D01466<JP>
EFFICACY    Analgesic, Antipyretic
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 938-73-8
            PubChem: 7848529
            ChEBI: 31564
            LigandBox: D01466
            NIKKAJI: J3.352I
ATOM        12
            1   C8x C    18.8300  -15.8200
            2   C8x C    18.8300  -17.2200
            3   C8x C    20.0424  -17.9200
            4   C8x C    21.2549  -17.2200
            5   C8y C    21.2549  -15.8200
            6   C8y C    20.0424  -15.1200
            7   C5a C    20.0424  -13.7202
            8   O5a O    18.8132  -13.0103
            9   N1a N    21.2380  -13.0298
            10  O2a O    22.4860  -15.1090
            11  C1b C    23.6912  -15.8047
            12  C1a C    24.8735  -15.1219
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
///
ENTRY       D01467                      Drug
NAME        Roxatidine acetate hydrochloride (JP18/USAN);
            Altat (TN)
FORMULA     C19H28N2O4. HCl
EXACT_MASS  384.1816
MOL_WEIGHT  384.8976
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      Therapeutic category: 2325
            ATC code: A02BA06
            Chemical structure group: DG00019
            Product (DG00019): D01467<JP>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 93793-83-0
            PubChem: 7848530
            ChEBI: 32107
            LigandBox: D01467
            NIKKAJI: J245.458K
ATOM        26
            1   N1b N    27.4400  -22.4000
            2   C8x C    18.9700  -20.3000
            3   C8y C    18.9700  -21.7000
            4   C8x C    20.2300  -22.4000
            5   C8y C    21.4200  -21.7000
            6   C8x C    21.4200  -20.3000
            7   C8x C    20.2300  -19.6000
            8   O2a O    22.6800  -22.4000
            9   C1b C    23.8700  -21.7000
            10  C1b C    25.0600  -22.4000
            11  C1b C    26.1800  -21.7000
            12  C1b C    17.7800  -22.4000
            13  N1y N    16.5900  -21.7000
            14  C1x C    16.5900  -20.3000
            15  C1x C    15.4000  -19.6000
            16  C1x C    14.1400  -20.3000
            17  C1x C    14.1400  -21.7000
            18  C1x C    15.3300  -22.4000
            19  C5a C    28.6300  -21.7000
            20  C1b C    29.8200  -22.4000
            21  O7a O    31.0100  -21.7000
            22  C7a C    32.2000  -22.4000
            23  C1a C    33.4600  -21.7000
            24  O5a O    28.6300  -20.3000
            25  O6a O    32.2000  -23.8000
            26  X   Cl   30.1700  -25.4800
BOND        26
            1     6   7 2
            2     7   2 1
            3    13  18 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8     8   9 1
            9     9  10 1
            10    2   3 2
            11   10  11 1
            12   11   1 1
            13    8   5 1
            14    1  19 1
            15   19  20 1
            16    3   4 1
            17   20  21 1
            18    3  12 1
            19   21  22 1
            20    4   5 2
            21   22  23 1
            22   12  13 1
            23   19  24 2
            24   13  14 1
            25   22  25 2
            26    5   6 1
///
ENTRY       D01468                      Drug
NAME        Nemonapride (JAN/INN);
            Emilace (TN)
FORMULA     C21H26ClN3O2
EXACT_MASS  387.1714
MOL_WEIGHT  387.903
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C12915
            Therapeutic category: 1179
            Product: D01468<JP>
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 75272-39-8
            PubChem: 7848531
            ChEBI: 31899 64219
            PDB-CCD: AQD
            LigandBox: D01468
            NIKKAJI: J259.346G
ATOM        27
            1   C1y C    32.7589  -18.1959
            2   C1x C    33.1864  -19.5720
            3   C1x C    34.5731  -19.5913
            4   N1y N    35.0196  -18.2783
            5   C1y C    33.9091  -17.4477
            6   C8y C    29.1082  -17.5095
            7   C8y C    29.1082  -16.1033
            8   C8x C    27.9062  -18.2037
            9   C5a C    30.3276  -18.2037
            10  C8x C    27.9062  -15.3974
            11  O2a O    30.3276  -15.3974
            12  C8y C    26.6868  -17.5095
            13  N1b N    31.5410  -17.5035
            14  O5a O    30.3276  -19.6097
            15  C8y C    26.6868  -16.1033
            16  X   Cl   25.4734  -18.2037
            17  N1b N    25.4734  -15.3974
            18  C1a C    24.2622  -16.0914
            19  C1b C    36.1985  -17.6066
            20  C8y C    37.4141  -18.2932
            21  C8x C    37.3542  -19.6860
            22  C8x C    38.6394  -20.3726
            23  C8x C    39.8417  -19.6632
            24  C8x C    39.8284  -18.2674
            25  C8x C    38.6131  -17.5808
            26  C1a C    30.3290  -13.9734
            27  C1a C    33.9558  -16.0321
BOND        29
            1     8  12 1
            2     9  13 1
            3     9  14 2
            4    10  15 1
            5    12  16 1
            6     1  13 1 #Up
            7    15  17 1
            8    12  15 2
            9     6   7 1
            10    6   8 2
            11   17  18 1
            12    6   9 1
            13    2   3 1
            14    4  19 1
            15    3   4 1
            16   19  20 1
            17    4   5 1
            18    5   1 1
            19    1   2 1
            20    7  10 2
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  20 1
            27    7  11 1
            28   11  26 1
            29    5  27 1 #Up
///
ENTRY       D01469                      Drug
NAME        Amosulalol hydrochloride (JP18);
            Lowgan (TN)
FORMULA     C18H24N2O5S. HCl
EXACT_MASS  416.1173
MOL_WEIGHT  416.9195
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Therapeutic category: 2149
            Chemical structure group: DG01302
            Product (DG01302): D01469<JP>
EFFICACY    Antihypertansive, alpha1/beta-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 93633-92-2
            PubChem: 7848532
            ChEBI: 31208
            LigandBox: D01469
ATOM        27
            1   C8y C     8.8900  -28.7000
            2   C8x C     8.8900  -30.1000
            3   C8x C    10.1024  -30.8000
            4   C8y C    11.3149  -30.1000
            5   C8x C    11.3149  -28.7000
            6   C8y C    10.1024  -28.0000
            7   C1a C     7.6776  -28.0000
            8   S4a S    10.1024  -26.6002
            9   N1a N    10.1024  -25.2002
            10  O3c O     8.6800  -26.6002
            11  O3c O    11.4800  -26.6002
            12  C1c C    12.5460  -30.8110
            13  C1b C    13.7512  -30.1153
            14  O1a O    12.5457  -32.1999
            15  N1b N    14.9335  -30.7981
            16  C1b C    16.1275  -30.1088
            17  C1b C    17.3154  -30.7948
            18  O2a O    18.5065  -30.1071
            19  C8y C    19.6959  -30.7939
            20  C8y C    19.6959  -32.1998
            21  C8x C    20.9084  -32.8998
            22  C8x C    22.1208  -32.1998
            23  C8x C    22.1208  -30.7939
            24  C8x C    20.9084  -30.0939
            25  O2a O    18.4641  -32.9112
            26  C1a C    17.2588  -32.2154
            27  X   Cl   24.6400  -31.5000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    4  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   20  25 1
            27   25  26 1
///
ENTRY       D01470                      Drug
NAME        Phenylpropanol (JAN)
FORMULA     C9H12O
EXACT_MASS  136.0888
MOL_WEIGHT  136.191
EFFICACY    Pharmaceutic aid (flavor, solvent)
DBLINKS     CAS: 93-54-9
            PubChem: 7848533
            ChEBI: 31995
            LigandBox: D01470
            NIKKAJI: J4.678G
ATOM        10
            1   C8x C    15.5400  -21.0700
            2   C8x C    15.5400  -22.4700
            3   C8x C    16.7524  -23.1700
            4   C8x C    17.9649  -22.4700
            5   C8y C    17.9649  -21.0700
            6   C8x C    16.7524  -20.3700
            7   C1c C    19.1960  -20.3590
            8   C1b C    20.4012  -21.0547
            9   O1a O    19.1957  -18.9701
            10  C1a C    21.5835  -20.3719
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
///
ENTRY       D01471                      Drug
NAME        Esatenolol (JAN/INN);
            (S)-Atenolol
FORMULA     C14H22N2O3
EXACT_MASS  266.163
MOL_WEIGHT  266.3361
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
REMARK      ATC code: C07AB11
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 93379-54-5
            PubChem: 7848534
            ChEBI: 31556
            LigandBox: D01471
ATOM        19
            1   O2a O    18.6183  -16.9083
            2   C1b C    19.8213  -16.1995
            3   C1c C    21.0417  -16.8794
            4   C1b C    22.2445  -16.1703
            5   O1a O    21.0591  -18.2741
            6   N1b N    23.4533  -16.8503
            7   C1c C    24.6562  -16.1355
            8   C1a C    25.8765  -16.8155
            9   C1a C    24.6387  -14.7408
            10  C8y C    18.6183  -18.3083
            11  C8x C    17.3935  -19.0151
            12  C8x C    17.3932  -20.4151
            13  C8y C    18.6055  -21.1154
            14  C8x C    19.8303  -20.4086
            15  C8x C    19.8306  -19.0086
            16  C1b C    18.6050  -22.5399
            17  C5a C    17.4036  -23.2330
            18  N1a N    16.2143  -22.5457
            19  O5a O    17.4029  -24.6397
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
///
ENTRY       D01472                      Drug
NAME        Tacalcitol hydrate (JP18);
            Bonalfa high (TN);
            Curatoderm (TN)
FORMULA     C27H44O3. H2O
EXACT_MASS  434.3396
MOL_WEIGHT  434.6517
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
REMARK      Therapeutic category: 2691
            ATC code: D05AX04
            Chemical structure group: DG00395
            Product (DG00395): D01472<JP>
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     vitamin D3 analogue
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 93129-94-3
            PubChem: 7848535
            LigandBox: D01472
ATOM        31
            1   C1x C    21.9974  -17.9475
            2   C1x C    21.9974  -19.3493
            3   C2y C    23.2114  -20.0502
            4   C1y C    24.4254  -19.3493
            5   C1z C    24.4254  -17.9475
            6   C1x C    23.2114  -17.2467
            7   C1x C    25.7586  -19.7825
            8   C1x C    26.5826  -18.6484
            9   C1y C    25.7586  -17.5144
            10  C1a C    24.4254  -16.5458
            11  C2b C    23.2114  -21.4518
            12  C2b C    21.9806  -22.1626
            13  C2y C    21.9806  -23.5644
            14  C1x C    20.7835  -24.2556
            15  C1y C    20.7835  -25.6574
            16  C1x C    21.9974  -26.3583
            17  C1y C    23.1945  -25.6671
            18  C2y C    23.1945  -24.2653
            19  C2a C    24.4085  -23.5644
            20  O1a O    24.4002  -26.3631
            21  O1a O    19.5864  -26.3487
            22  C1c C    26.1903  -16.1859
            23  C1b C    27.5921  -16.1859
            24  C1b C    28.2921  -14.9736
            25  C1a C    25.3752  -15.0639
            26  C1c C    29.7070  -14.9734
            27  O1a O    30.4215  -16.2100
            28  C1c C    30.3947  -13.7821
            29  C1a C    31.7800  -13.7821
            30  C1a C    29.6944  -12.5694
            31  O0  O    30.5484  -22.9239
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   17  20 1 #Up
            23   15  21 1 #Down
            24    9  22 1
            25   22  23 1
            26   23  24 1
            27   22  25 1 #Down
            28   24  26 1
            29   26  27 1 #Down
            30   26  28 1
            31   28  29 1
            32   28  30 1
///
ENTRY       D01473                      Drug
NAME        Flomoxef sodium (JP18);
            S 6315;
            Flumarin (TN)
FORMULA     C16H18F2N5O7S2. Na
EXACT_MASS  517.0513
MOL_WEIGHT  517.46
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01459  Oxacephem
             DG01775  Second-generation cephalosporin
REMARK      Therapeutic category: 6133
            ATC code: J01DC14
            Chemical structure group: DG00569
            Product (DG00569): D01473<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 92823-03-5
            PubChem: 7848536
            ChEBI: 31613
            LigandBox: D01473
            NIKKAJI: J23.730B
ATOM        33
            1   C1z C    28.5757  -14.7448
            2   C1y C    29.9570  -14.7448
            3   C5x C    28.5757  -16.1259
            4   N1y N    29.9453  -16.1202
            5   O2x O    31.1517  -14.0688
            6   C2y C    31.1400  -16.8136
            7   C1x C    32.3347  -14.7623
            8   C2y C    32.3288  -16.1319
            9   C6a C    31.1284  -18.1949
            10  C1b C    33.5177  -16.8312
            11  O6a O    29.9278  -18.8766
            12  O6a O    32.3171  -18.8883 #-
            13  S2a S    34.7239  -16.1493
            14  C8y C    35.9129  -16.8429
            15  N4y N    37.0089  -16.0034
            16  N5x N    36.3744  -18.1441
            17  N5x N    38.1499  -16.7923
            18  C1b C    37.0479  -14.6250
            19  N5x N    37.7528  -18.1132
            20  C1b C    38.2394  -13.9010
            21  C1b C    27.3633  -14.0448
            22  C5a C    26.1508  -14.7448
            23  O5a O    26.1508  -16.1259
            24  O5x O    27.3633  -16.8259
            25  C1b C    24.9711  -14.0639
            26  S2a S    23.7704  -14.7575
            27  C1c C    22.5855  -14.0736
            28  O2a O    28.5057  -13.3448
            29  C1a C    27.3628  -12.6443
            30  O1a O    39.4641  -14.5720
            31  X   F    21.3932  -14.7624
            32  X   F    22.5851  -12.6702
            33  Z   Na   33.8100  -18.9000 #+
BOND        34
            1     2   4 1
            2     2   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 2
            6     6   9 1
            7     8  10 1
            8     9  11 2
            9     9  12 1
            10   10  13 1
            11   13  14 1
            12   14  15 1
            13   14  16 2
            14   15  17 1
            15   15  18 1
            16   16  19 1
            17    3   4 1
            18    7   8 1
            19   17  19 2
            20   18  20 1
            21    1   2 1
            22    1   3 1
            23    1  21 1 #Up
            24   21  22 1
            25   22  23 2
            26    3  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30    1  28 1 #Down
            31   28  29 1
            32   20  30 1
            33   27  31 1
            34   27  32 1
///
ENTRY       D01474                      Drug
NAME        Iodixanol (JAN/USP/INN);
            Visipaque (TN)
FORMULA     C35H44I6N6O15
EXACT_MASS  1549.7133
MOL_WEIGHT  1550.1819
REMARK      Therapeutic category: 7219
            ATC code: V08AB09
            Product: D01474<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 92339-11-2
            PubChem: 7848537
            ChEBI: 31705
            LigandBox: D01474
            NIKKAJI: J33.147C
ATOM        62
            1   C8y C    31.1245  -17.3111
            2   C8y C    31.1245  -18.7124
            3   C8y C    32.3410  -19.4131
            4   C8y C    33.5504  -18.7124
            5   C8y C    33.5504  -17.3111
            6   C8y C    32.3410  -16.6104
            7   C5a C    32.3427  -15.2091
            8   N1b N    33.5572  -14.5099
            9   O5a O    31.1299  -14.5069
            10  C1b C    34.7698  -15.2121
            11  C1c C    35.9843  -14.5130
            12  C1b C    37.1971  -15.2152
            13  O1a O    38.4116  -14.5160
            14  O1a O    35.9862  -13.1116
            15  X   I    29.9112  -16.6097
            16  X   I    34.7644  -16.6113
            17  X   I    32.3427  -20.8144
            18  N1c N    29.9081  -19.4382
            19  C5a C    22.6395  -15.2232
            20  N1b N    23.8540  -14.5240
            21  O5a O    21.4269  -14.5210
            22  C1b C    25.0591  -15.2232
            23  C1c C    26.2694  -14.5225
            24  C1b C    27.4796  -15.2232
            25  O1a O    28.6899  -14.5225
            26  O1a O    26.2694  -13.1211
            27  C8y C    22.6385  -16.6174
            28  C8y C    23.8558  -17.3180
            29  C8y C    23.8558  -18.7194
            30  C8y C    22.6393  -19.4201
            31  C8y C    21.4299  -18.7194
            32  C8y C    21.4299  -17.3180
            33  X   I    22.6376  -20.8214
            34  X   I    20.2158  -16.6184
            35  X   I    25.0692  -16.6169
            36  C5a C    20.2158  -19.4192
            37  N1b N    19.0077  -18.7124
            38  C1b C    17.7975  -19.4131
            39  C1c C    16.5872  -18.7124
            40  C1b C    15.3770  -19.4131
            41  O1a O    14.1667  -18.7124
            42  O5a O    20.2112  -20.8206
            43  O1a O    16.5872  -17.3111
            44  N1c N    25.0661  -19.4201
            45  C1b C    26.2763  -18.7265
            46  C1c C    27.4866  -19.4272
            47  C1b C    28.6969  -18.7337
            48  O1a O    27.4835  -20.8285
            49  C5a C    25.0590  -21.5844
            50  O5a O    23.8419  -22.2790
            51  C1a C    26.2690  -22.2912
            52  C5a C    34.7552  -19.4060
            53  N1b N    35.9655  -18.7053
            54  C1b C    37.1757  -19.3990
            55  C1c C    38.3860  -18.6983
            56  C1b C    39.5962  -19.3919
            57  O1a O    40.8065  -18.6912
            58  O5a O    34.8181  -20.8073
            59  O1a O    38.3829  -17.2970
            60  C5a C    29.9161  -21.6096
            61  O5a O    28.7064  -22.3170
            62  C1a C    31.1337  -22.3035
BOND        63
            1    11  12 1
            2     6   1 1
            3    12  13 1
            4    11  14 1
            5    23  24 1
            6    24  25 1
            7    23  26 1
            8    27  19 1
            9    19  20 1
            10   19  21 2
            11   20  22 1
            12   22  23 1
            13   29  30 1
            14   39  43 1
            15   28  35 1
            16   29  44 1
            17   30  31 2
            18   44  45 1
            19   31  36 1
            20   45  46 1
            21   31  32 1
            22   46  47 1
            23   36  37 1
            24   32  27 2
            25   37  38 1
            26   46  48 1
            27   27  28 1
            28   38  39 1
            29   39  40 1
            30   30  33 1
            31   40  41 1
            32   28  29 2
            33   36  42 2
            34   32  34 1
            35    6   7 1
            36   44  49 1
            37    1  15 1
            38   49  50 2
            39    1   2 2
            40   49  51 1
            41   47  18 1
            42    5  16 1
            43    4  52 1
            44    7   8 1
            45   52  53 1
            46    3  17 1
            47   53  54 1
            48    2   3 1
            49   54  55 1
            50    2  18 1
            51   55  56 1
            52    7   9 2
            53   56  57 1
            54    3   4 2
            55   52  58 2
            56    8  10 1
            57   55  59 1
            58    4   5 1
            59   18  60 1
            60   10  11 1
            61   60  61 2
            62    5   6 2
            63   60  62 1
///
ENTRY       D01475                      Drug
NAME        Flurbiprofen axetil (JAN);
            FP 83;
            Ropion (TN)
FORMULA     C19H19FO4
EXACT_MASS  330.1267
MOL_WEIGHT  330.3502
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 1149
            ATC code: M01AE09 M02AA19 R02AX01 S01BC04
            Chemical structure group: DG00755
            Product (DG00755): D00330<JP/US> D01475<JP> D02290<US>
EFFICACY    Analgesic, COX inhibitor
COMMENT     Propionic acid derivative
            Active form of prodrug: Flurbiprofen [DR:D00330]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 91503-79-6
            PubChem: 7848538
            ChEBI: 31627
            LigandBox: D01475
            NIKKAJI: J228.162G
ATOM        24
            1   C8x C    10.3600  -10.3600
            2   C8y C    10.3600   -8.9600
            3   C8x C     9.1000   -8.2600
            4   C8x C     7.9100   -8.9600
            5   C8x C     7.9100  -10.3600
            6   C8x C     9.1000  -11.0600
            7   C8y C    11.5500   -8.2600
            8   C8y C    12.7400   -8.9600
            9   C8x C    14.0000   -8.2600
            10  C8y C    14.0000   -6.8600
            11  C8x C    12.7400   -6.1600
            12  C8x C    11.5500   -6.8600
            13  X   F    12.7400  -10.3600
            14  C1c C    15.1900   -6.1600
            15  C7a C    16.3800   -6.8600
            16  C1a C    15.1900   -4.8300
            17  O6a O    16.3800   -8.2600
            18  O7a O    17.6400   -6.1600
            19  C1c C    18.8407   -6.8799
            20  O7a O    20.0646   -6.2000
            21  C7a C    21.2974   -6.9387
            22  C1a C    18.8178   -8.2599
            23  C1a C    22.5113   -6.2637
            24  O6a O    21.2747   -8.3300
BOND        25
            1     4   5 2
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 2
            10    8  13 1
            11   10  14 1
            12    2   7 1
            13   14  15 1
            14    1   2 1
            15   14  16 1
            16    2   3 2
            17   15  17 2
            18    3   4 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   21  23 1
            25   21  24 2
///
ENTRY       D01476                      Drug
NAME        Nandrolone cyclohexylpropionate (JAN);
            Sanabolicum (TN)
FORMULA     C27H40O3
EXACT_MASS  412.2977
MOL_WEIGHT  412.6047
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 912-57-2
            PubChem: 7848539
            ChEBI: 31893
            LigandBox: D01476
            NIKKAJI: J7.165J
ATOM        30
            1   C1y C    24.4843  -18.4103
            2   C1y C    23.3029  -19.1003
            3   C1z C    24.5018  -17.0184
            4   C1x C    26.8937  -18.4337
            5   C1y C    22.1392  -18.3926
            6   C1x C    23.3029  -20.4921
            7   C1y C    25.7182  -16.3401
            8   C1x C    23.3263  -16.3226
            9   C1a C    24.4843  -15.6266
            10  C1x C    26.9111  -17.0418
            11  C1y C    20.9521  -19.0886
            12  C1x C    22.1451  -17.0067
            13  C1x C    22.1275  -21.1822
            14  O7a O    25.7065  -14.9659
            15  C2y C    20.9463  -20.4804
            16  C1x C    19.7709  -18.3869
            17  C7a C    26.8877  -14.2699
            18  C2x C    19.7709  -21.1763
            19  C1x C    18.5837  -19.0886
            20  C1b C    28.0574  -14.9425
            21  O6a O    26.8820  -12.8781
            22  C5x C    18.5837  -20.4804
            23  C1b C    29.2445  -14.2641
            24  O5x O    17.3966  -21.1705
            25  C1y C    30.4199  -14.9542
            26  C1x C    30.4840  -16.3167
            27  C1x C    31.6071  -14.2758
            28  C1x C    31.5954  -16.9893
            29  C1x C    32.7708  -14.9716
            30  C1x C    32.7766  -16.3284
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31    8  12 1
            32   13  15 1
            33   19  22 1
            34   29  30 1
///
ENTRY       D01477                      Drug
NAME        Opipramol hydrochloride (JAN/USAN);
            Insidon (TN)
FORMULA     C23H29N3O. 2HCl
EXACT_MASS  435.1844
MOL_WEIGHT  436.4177
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
             DG01560  Sigma receptor agonist
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: N06AA05
            Chemical structure group: DG00930
EFFICACY    Antidepressant, Antipsychotic
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            SIGMAR1 [HSA:10280] [KO:K20719]
INTERACTION  
DBLINKS     CAS: 909-39-7
            PubChem: 7848540
            ChEBI: 31936
            LigandBox: D01477
            NIKKAJI: J352.908H
ATOM        29
            1   C2x C    13.6952  -13.2773
            2   C8y C    12.8508  -12.1647
            3   C8y C    13.1869  -10.8042
            4   N1y N    14.4514  -10.2245
            5   C2x C    15.1048  -13.3026
            6   C8y C    15.7083  -10.8485
            7   C8y C    15.9956  -12.2210
            8   C8x C    12.1770   -9.8331
            9   C8x C    10.8314  -10.2223
            10  C8x C    10.4953  -11.5828
            11  C8x C    11.5051  -12.5536
            12  C8x C    17.3304  -12.6593
            13  C8x C    18.3775  -11.7223
            14  C8x C    18.0904  -10.3498
            15  C8x C    16.7553   -9.9115
            16  C1b C    14.4031   -8.8458
            17  C1b C    15.6304   -8.1628
            18  C1b C    16.8020   -8.8642
            19  N1y N    18.0275   -8.1823
            20  C1x C    19.2559   -8.9179
            21  C1x C    20.4794   -8.2374
            22  N1y N    20.5018   -6.8376
            23  C1x C    19.2734   -6.1019
            24  C1x C    18.0499   -6.7824
            25  C1b C    21.7219   -6.1590
            26  C1b C    22.9071   -6.8691
            27  O1a O    24.1214   -6.1939
            28  X   Cl   23.1726  -11.1629
            29  X   Cl   23.1726  -11.1629
BOND        30
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
BRACKET     1    21.4900  -11.9700   21.4900  -10.2900
            1    24.0800  -10.2900   24.0800  -11.9700
            1  2
  ORIGINAL  1   28
  REPEAT    1   29
///
ENTRY       D01478                      Drug
NAME        Ebastine (JP18/USAN/INN);
            Kestine (TN)
FORMULA     C32H39NO2
EXACT_MASS  469.2981
MOL_WEIGHT  469.6576
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4490
            ATC code: R06AX22
            Product: D01478<JP>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2J2 [HSA:1573], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 90729-43-4
            PubChem: 7848541
            ChEBI: 31528
            LigandBox: D01478
            NIKKAJI: J22.761G
ATOM        35
            1   C8y C    34.2938  -13.6276
            2   C8x C    35.5095  -14.3273
            3   C8x C    36.7234  -13.6244
            4   C8y C    36.7215  -12.2217
            5   C8x C    35.5058  -11.5220
            6   C8x C    34.2919  -12.2249
            7   C1d C    37.9408  -11.5356
            8   C8x C    20.9617  -18.5185
            9   C8x C    20.9617  -19.9179
            10  C8x C    22.1765  -20.6176
            11  C8x C    23.3843  -19.9179
            12  C8y C    23.3843  -18.5185
            13  C8x C    22.1765  -17.8188
            14  C1c C    24.5968  -17.8196
            15  C8y C    25.8081  -18.5204
            16  O2a O    24.5978  -16.4202
            17  C8x C    25.8017  -19.9178
            18  C8x C    27.0130  -20.6183
            19  C8x C    28.2255  -19.9196
            20  C8x C    28.2265  -18.5202
            21  C8x C    27.0150  -17.8195
            22  C1y C    25.8103  -15.7215
            23  C1x C    27.0199  -16.4210
            24  C1x C    28.2324  -15.7223
            25  N1y N    28.2335  -14.3229
            26  C1x C    27.0220  -13.6222
            27  C1x C    25.8096  -14.3210
            28  C1b C    29.4460  -13.6240
            29  C1b C    30.6574  -14.3246
            30  C1b C    31.8700  -13.6259
            31  C5a C    33.0813  -14.3265
            32  O5a O    33.0802  -15.7259
            33  C1a C    39.1533  -10.8356
            34  C1a C    38.6402  -12.7623
            35  C1a C    37.2535  -10.3299
BOND        38
            1     5   6 1
            2     6   1 2
            3     4   7 1
            4     1   2 1
            5    11  12 1
            6    12  13 2
            7    13   8 1
            8    15  17 2
            9    17  18 1
            10   18  19 2
            11   19  20 1
            12   20  21 2
            13   21  15 1
            14   16  22 1
            15   12  14 1
            16   14  15 1
            17    8   9 2
            18   14  16 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  22 1
            25    9  10 1
            26   25  28 1
            27   10  11 2
            28   28  29 1
            29   29  30 1
            30    2   3 2
            31   30  31 1
            32   31   1 1
            33    3   4 1
            34   31  32 2
            35    4   5 2
            36    7  33 1
            37    7  34 1
            38    7  35 1
///
ENTRY       D01479                      Drug
NAME        Ambroxol hydrochloride (JAN);
            Hustless (TN)
FORMULA     C13H18Br2N2O. HCl
EXACT_MASS  411.9553
MOL_WEIGHT  414.5638
REMARK      Therapeutic category: 2239
            ATC code: R05CB06
            Chemical structure group: DG01073
            Product (DG01073): D01479<JP>
EFFICACY    Expectorant, Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 23828-92-4
            PubChem: 7848542
            ChEBI: 31198
            LigandBox: D01479
            NIKKAJI: J369.152G
ATOM        19
            1   C8y C    20.0844  -16.9289
            2   C8x C    20.0844  -18.3292
            3   C8y C    21.3000  -19.0293
            4   C8y C    22.5085  -18.3292
            5   C8y C    22.5085  -16.9289
            6   C8x C    21.3000  -16.2287
            7   X   Br   18.8720  -16.2281
            8   X   Br   21.3017  -20.4296
            9   N1a N    23.7216  -19.0285
            10  C1b C    23.7216  -16.2296
            11  N1b N    24.9338  -16.9308
            12  C1y C    26.1324  -16.2400
            13  C1x C    27.3274  -16.9314
            14  C1x C    28.5405  -16.2325
            15  C1y C    28.5417  -14.8325
            16  C1x C    27.3468  -14.1411
            17  C1x C    26.1337  -14.8400
            18  O1a O    29.7651  -14.1275
            19  X   Cl   32.0505  -17.4946
BOND        19
            1     4   9 1
            2     2   3 1
            3     5  10 1
            4     3   4 2
            5    10  11 1
            6     4   5 1
            7     5   6 2
            8     6   1 1
            9     1   7 1
            10    3   8 1
            11    1   2 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1 #Up
///
ENTRY       D01480                      Drug
NAME        Isoconazole nitrate (JAN);
            Adestan-G (TN)
FORMULA     C18H14Cl4N2O. HNO3
EXACT_MASS  476.9817
MOL_WEIGHT  479.1414
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Therapeutic category: 2529 2655
            ATC code: D01AC05 G01AF07
            Chemical structure group: DG00365
            Product (DG00365): D01480<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 24168-96-5
            PubChem: 7848543
            ChEBI: 31728
            LigandBox: D01480
            NIKKAJI: J290.379B
ATOM        29
            1   N2b N    38.9133  -18.1612 #+
            2   O3a O    38.9061  -16.7693
            3   O1b O    37.7115  -18.8632
            4   O3a O    40.1222  -18.8512 #-
            5   C8y C    31.6468  -17.5319
            6   C1c C    31.6526  -16.1344
            7   C8y C    30.4296  -18.2250
            8   C8x C    32.8580  -18.2309
            9   C1b C    32.8696  -15.4354
            10  O2a O    30.4412  -15.4237
            11  C8x C    30.4237  -19.6226
            12  X   Cl   29.2184  -17.5202
            13  C8x C    32.8521  -19.6341
            14  N4y N    34.0810  -16.1460
            15  C1b C    29.2242  -16.1226
            16  C8y C    31.6352  -20.3331
            17  C8x C    35.4156  -15.7059
            18  C8x C    34.0957  -17.5440
            19  C8y C    28.0128  -15.4180
            20  X   Cl   31.6293  -21.7306
            21  C8x C    36.2435  -16.8224
            22  N5x N    35.4314  -17.9645
            23  C8y C    26.8073  -16.1169
            24  C8y C    28.0244  -14.0203
            25  C8x C    25.5961  -15.4121
            26  X   Cl   26.8015  -17.5144
            27  C8x C    26.8189  -13.3156
            28  C8x C    25.6020  -14.0086
            29  X   Cl   29.2358  -13.3322
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 2
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   11  16 2
            15   14  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 1
            19   17  21 2
            20   18  22 2
            21   19  23 1
            22   19  24 2
            23   23  25 2
            24   23  26 1
            25   24  27 1
            26   25  28 1
            27   13  16 1
            28   21  22 1
            29   27  28 2
            30   24  29 1
///
ENTRY       D01481                      Drug
NAME        Dihydrocodeine phosphate (JP18);
            Dihydro (TN)
FORMULA     C18H23NO3. H3PO4
EXACT_MASS  399.1447
MOL_WEIGHT  399.3753
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2242 8115
            ATC code: N02AA08
            Chemical structure group: DG00814
            Product (DG00814): D01481<JP>
            Product (mixture): D04313<JP> D04338<JP> D08695<JP> D08697<JP>
EFFICACY    Antitussive, Narcotic, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 24204-13-5
            PubChem: 7848544
            ChEBI: 31489
            LigandBox: D01481
            NIKKAJI: J264.706K
ATOM        27
            1   C1z C     7.1291  -11.7332
            2   C8y C     7.1349  -10.4399
            3   C1y C     8.2478  -12.3917
            4   C1y C     6.0047  -12.3917
            5   C1x C     8.0556  -10.8244
            6   C8y C     6.0280   -9.7816
            7   C8y C     8.2653   -9.8049
            8   C1y C     9.3839  -11.7507
            9   C1x C     8.2536  -13.6910
            10  O2x O     4.7521  -11.0749
            11  C1y C     6.0047  -13.6910
            12  C1x C    10.4850  -10.8127
            13  C8y C     6.0337   -8.4881
            14  C1x C     9.3897  -10.4516
            15  C8x C     8.2768   -8.5112
            16  N1y N    10.5084  -12.4091
            17  C1x C     7.1291  -14.3376
            18  C8x C     7.1641   -7.8471
            19  O2a O     4.9151   -7.8298
            20  O1a O     4.8799  -14.3415
            21  C1a C     3.7063   -8.5145
            22  C1a C    11.9044  -12.4091
            23  P1b P    16.2129  -11.4022
            24  O1c O    17.5248  -11.4141
            25  O1c O    14.9839  -11.4141
            26  O1c O    16.2720  -12.8330
            27  O1c O    16.2482   -9.7756
BOND        30
            1     4  10 1 #Down
            2     4  11 1
            3     5  12 1
            4     6  13 2
            5     7  14 1
            6     7  15 1
            7     8  16 1 #Up
            8     9  17 1
            9    13  18 1
            10   13  19 1
            11    6  10 1
            12    8  14 1
            13   11  17 1
            14   12  16 1
            15   15  18 2
            16   11  20 1 #Down
            17    1   2 1
            18    1   3 1
            19    1   4 1
            20    1   5 1 #Up
            21    2   6 1
            22    2   7 2
            23    3   8 1
            24    3   9 1
            25   19  21 1
            26   16  22 1
            27   23  24 1
            28   23  25 1
            29   23  26 1
            30   23  27 2
///
ENTRY       D01482                      Drug
NAME        Pipamperone hydrochloride (JAN)
FORMULA     C21H30FN3O2. 2HCl
EXACT_MASS  447.1856
MOL_WEIGHT  448.4021
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      Therapeutic category: 1179
            ATC code: N05AD05
            Chemical structure group: DG00889
            Product (DG00889): D01482<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2448-68-2
            PubChem: 7848545
            ChEBI: 32004
            LigandBox: D01482
            NIKKAJI: J2.210.650C
ATOM        29
            1   C1z C    36.3403  -17.0162
            2   C1x C    35.1498  -16.3160
            3   C1x C    33.8893  -17.0162
            4   N1y N    33.8893  -18.4168
            5   C1x C    35.1498  -19.1171
            6   C1x C    36.3403  -18.4168
            7   C1b C    32.6989  -19.1171
            8   C1b C    31.5084  -18.4168
            9   C1b C    30.2479  -19.1171
            10  C5a C    29.0574  -18.4168
            11  C8y C    27.8670  -19.1171
            12  O5a O    29.0574  -17.0162
            13  C8x C    26.6765  -18.4168
            14  C8x C    25.4160  -19.1171
            15  C8y C    25.4160  -20.5176
            16  C8x C    26.6765  -21.2179
            17  C8x C    27.8670  -20.5176
            18  X   F    24.2256  -21.1478
            19  N1y N    37.5307  -16.3160
            20  C1x C    38.7912  -17.0162
            21  C1x C    39.9817  -16.3160
            22  C1x C    39.9817  -14.9154
            23  C1x C    38.7912  -14.2152
            24  C1x C    37.5307  -14.9154
            25  C5a C    37.0405  -18.2067
            26  N1a N    38.4411  -18.2067
            27  O5a O    36.3403  -19.3972
            28  X   Cl   38.2200  -21.1400
            29  X   Cl   38.2200  -21.1400
BOND        29
            1     6   1 1
            2     4   7 1
            3    11  13 2
            4    13  14 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  11 1
            9    15  18 1
            10    7   8 1
            11    1  19 1
            12    8   9 1
            13    1   2 1
            14    9  10 1
            15    2   3 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   24  19 1
            22   10  11 1
            23    3   4 1
            24   10  12 2
            25    4   5 1
            26    5   6 1
            27   25  26 1
            28   25   1 1
            29   25  27 2
BRACKET     1    36.4700  -22.0500   36.4700  -20.3700
            1    39.2000  -20.3700   39.2000  -22.0500
            1  2
  ORIGINAL  1   28
  REPEAT    1   29
///
ENTRY       D01483                      Drug
NAME        Fominoben hydrochloride (JAN);
            Noleptan (TN)
FORMULA     C21H24ClN3O3. HCl
EXACT_MASS  437.1273
MOL_WEIGHT  438.3475
REMARK      Chemical structure group: DG02010
EFFICACY    Antitussive
DBLINKS     CAS: 24600-36-0
            PubChem: 7848546
            ChEBI: 31631
            LigandBox: D01483
            NIKKAJI: J290.033E
ATOM        29
            1   C8x C    22.7538  -20.8017
            2   C8x C    22.7538  -19.4003
            3   C8y C    23.9450  -18.6996
            4   C8y C    25.2062  -19.4003
            5   C8y C    25.2062  -20.8017
            6   C8x C    23.9450  -21.5024
            7   N1b N    26.3974  -21.5024
            8   C1b C    26.3974  -18.6996
            9   C5a C    26.3974  -22.9038
            10  C8y C    27.5886  -23.6045
            11  O5a O    25.2062  -23.6045
            12  C8x C    28.7798  -22.9038
            13  C8x C    30.0411  -23.6045
            14  C8x C    30.0411  -25.0059
            15  C8x C    28.8499  -25.7066
            16  C8x C    27.5886  -25.0059
            17  N1c N    27.5886  -19.4003
            18  C1b C    28.7798  -18.6996
            19  C1a C    27.5886  -20.8017
            20  C5a C    29.9710  -19.4003
            21  N1y N    31.1622  -18.6996
            22  O5a O    29.9710  -20.8017
            23  C1x C    31.1622  -17.2981
            24  C1x C    32.4235  -16.5974
            25  O2x O    33.6147  -17.2981
            26  C1x C    33.6147  -18.6996
            27  C1x C    32.4235  -19.4003
            28  X   Cl   23.9276  -17.2901
            29  X   Cl   32.9841  -22.7637
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18    8  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   21  27 1
            30    3  28 1
///
ENTRY       D01484                      Drug
NAME        Tinoridine hydrochloride (JAN)
FORMULA     C17H20N2O2S. HCl
EXACT_MASS  352.1012
MOL_WEIGHT  352.8788
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 25913-34-2
            PubChem: 7848547
            ChEBI: 32228
            LigandBox: D01484
            NIKKAJI: J290.431D
ATOM        23
            1   C8x C    24.0990  -15.2495
            2   C8x C    24.0990  -16.6525
            3   C8x C    25.3169  -17.3540
            4   C8x C    26.5278  -16.6525
            5   C8y C    26.5278  -15.2495
            6   C8x C    25.3169  -14.5480
            7   C1b C    27.7340  -14.5480
            8   N1y N    28.9456  -15.2424
            9   C1x C    28.9501  -16.6389
            10  C1x C    30.1617  -17.3334
            11  C1x C    30.1527  -14.5404
            12  C8y C    31.3644  -15.2347
            13  C8y C    31.3647  -16.6341
            14  C8y C    32.6958  -17.0662
            15  C8y C    33.5180  -15.9338
            16  S2x S    32.6953  -14.8019
            17  N1a N    34.9210  -15.9335
            18  C7a C    32.6958  -18.4662
            19  O6a O    31.4730  -19.1721
            20  O7a O    33.9098  -19.1672
            21  C1b C    35.0943  -18.4832
            22  C1a C    36.2871  -19.1719
            23  X   Cl   39.2129  -16.5250
BOND        24
            1    10  13 1
            2    12  11 1
            3    11   8 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  12 1
            13   15  17 1
            14    7   8 1
            15    1   2 2
            16    2   3 1
            17    3   4 2
            18    8   9 1
            19    9  10 1
            20   14  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
///
ENTRY       D01485                      Drug
NAME        Propericiazine (JAN);
            Periciazine;
            Neuleptil (TN)
FORMULA     C21H23N3OS
EXACT_MASS  365.1562
MOL_WEIGHT  365.4918
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Therapeutic category: 1172
            ATC code: N05AC01
            Product: D01485<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 2622-26-6
            PubChem: 7848548
            ChEBI: 31981
            LigandBox: D01485
            NIKKAJI: J3.392H
ATOM        26
            1   C8x C    18.4483  -18.6354
            2   C8x C    18.4483  -20.0377
            3   C8x C    19.6657  -20.7389
            4   C8x C    19.6657  -17.9342
            5   C8y C    20.8759  -18.6354
            6   C8y C    20.8700  -20.0377
            7   S2x S    22.0814  -20.7440
            8   C8y C    23.2922  -20.0443
            9   C8x C    24.4971  -20.7547
            10  C8x C    25.7147  -20.0663
            11  C8y C    25.6574  -18.6677
            12  N1y N    22.0935  -17.9395
            13  C8y C    23.2990  -18.6486
            14  C8x C    24.5158  -17.9592
            15  C1b C    22.1049  -16.5408
            16  C1b C    23.3219  -15.8515
            17  N1y N    24.5537  -13.7664
            18  C1b C    23.3358  -14.4533
            19  C1x C    25.7540  -14.4757
            20  C1x C    27.0417  -13.7888
            21  C1y C    26.9858  -12.3907
            22  C1x C    25.7818  -11.6794
            23  C1x C    24.5641  -12.3664
            24  O1a O    28.2071  -11.7016
            25  C3b C    26.8806  -17.9535
            26  N3a N    28.0700  -17.2200
BOND        29
            1     1   2 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5    12  13 1
            6    13  14 1
            7    16  15 1
            8    15  12 1
            9     7   8 1
            10   12   5 1
            11    3   6 1
            12   17  18 1
            13   18  16 1
            14    5   4 1
            15    4   1 2
            16   13   8 2
            17    8   9 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  17 1
            24    9  10 2
            25   21  24 1
            26   10  11 1
            27   11  14 2
            28   11  25 1
            29   25  26 3
///
ENTRY       D01486                      Drug
NAME        Rolitetracycline nitrate (JAN/USAN)
FORMULA     (C27H33N3O8)2. 2HNO3. 3H2O
EXACT_MASS  1234.4765
MOL_WEIGHT  1235.204
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C12933
            ATC code: J01AA09
            Chemical structure group: DG00515
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 26657-13-6
            PubChem: 7848549
            ChEBI: 32105
            LigandBox: D01486
ATOM        87
            1   N2b N    41.5480  -15.8906 #+
            2   O1b O    40.3327  -16.5796
            3   O3a O    41.6121  -14.4811
            4   O3a O    42.7505  -16.5854 #-
            5   C8x C    20.2713  -16.7748
            6   C8x C    20.2713  -18.2161
            7   C8y C    21.4801  -18.9135
            8   C8x C    21.4801  -16.0774
            9   C8y C    22.6890  -16.7748
            10  C8y C    22.6890  -18.2161
            11  C5x C    23.8978  -18.9135
            12  C1z C    23.8978  -16.0774
            13  C1y C    25.1067  -16.8213
            14  C2y C    25.1067  -18.2161
            15  C2y C    26.3156  -18.9135
            16  C1x C    26.3620  -16.1239
            17  C1y C    27.5244  -16.8213
            18  C1z C    27.5244  -18.2161
            19  C5x C    28.7333  -18.9135
            20  C2y C    29.9421  -18.2626
            21  C2y C    29.9421  -16.8678
            22  C1y C    28.7797  -16.1239
            23  C5a C    31.1510  -18.9601
            24  N1b N    32.3599  -18.2626
            25  C1b C    33.5687  -18.9601
            26  N1y N    34.7775  -18.2626
            27  C1x C    36.1241  -18.7012
            28  C1x C    36.9572  -17.5980
            29  C1x C    36.1486  -16.4113
            30  C1x C    34.7891  -16.8621
            31  N1c N    28.7797  -14.7290
            32  C1a C    29.9886  -14.0782
            33  C1a C    27.5709  -14.0316
            34  C1a C    24.4558  -14.5889
            35  O1a O    23.2005  -14.5889
            36  O1a O    21.4801  -20.3084
            37  O5x O    23.8978  -20.3084
            38  O1a O    26.3156  -20.3084
            39  O5x O    28.7333  -20.3549
            40  O5a O    31.1510  -20.3549
            41  O1a O    31.1975  -16.1704
            42  O1a O    27.5244  -19.6109
            43  O0  O    42.2100  -19.8100
            44  N2b N    41.5480  -15.8906 #+
            45  O1b O    40.3327  -16.5796
            46  O3a O    41.6121  -14.4811
            47  O3a O    42.7505  -16.5854 #-
            48  C8x C    20.2713  -16.7748
            49  C8x C    21.4801  -16.0774
            50  C8y C    22.6890  -16.7748
            51  C8y C    22.6890  -18.2161
            52  C5x C    23.8978  -18.9135
            53  C2y C    25.1067  -18.2161
            54  C1y C    25.1067  -16.8213
            55  C1x C    26.3620  -16.1239
            56  C1y C    27.5244  -16.8213
            57  C1z C    27.5244  -18.2161
            58  C2y C    26.3156  -18.9135
            59  O1a O    26.3156  -20.3084
            60  C5x C    28.7333  -18.9135
            61  O5x O    28.7333  -20.3549
            62  C2y C    29.9421  -18.2626
            63  C2y C    29.9421  -16.8678
            64  O1a O    31.1975  -16.1704
            65  C1y C    28.7797  -16.1239
            66  N1c N    28.7797  -14.7290
            67  C1a C    29.9886  -14.0782
            68  C1a C    27.5709  -14.0316
            69  C5a C    31.1510  -18.9601
            70  O5a O    31.1510  -20.3549
            71  N1b N    32.3599  -18.2626
            72  C1b C    33.5687  -18.9601
            73  N1y N    34.7775  -18.2626
            74  C1x C    36.1241  -18.7012
            75  C1x C    36.9572  -17.5980
            76  C1x C    36.1486  -16.4113
            77  C1x C    34.7891  -16.8621
            78  O1a O    27.5244  -19.6109
            79  C1z C    23.8978  -16.0774
            80  C1a C    24.4558  -14.5889
            81  O1a O    23.2005  -14.5889
            82  O5x O    23.8978  -20.3084
            83  C8y C    21.4801  -18.9135
            84  C8x C    20.2713  -18.2161
            85  O1a O    21.4801  -20.3084
            86  O0  O    42.2100  -19.8100
            87  O0  O    42.2100  -19.8100
BOND        90
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4    44  45 1
            5    44  46 2
            6    44  47 1
            7     9   8 2
            8    25  26 1
            9     8   5 1
            10   13  14 1
            11   14  15 2
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  30 1
            16   30  26 1
            17   15  18 1
            18   22  31 1 #Down
            19   17  16 1
            20   31  32 1
            21   16  13 1
            22   31  33 1
            23    5   6 2
            24    6   7 1
            25   12  34 1 #Down
            26    9  10 1
            27   12  35 1 #Up
            28   10  11 1
            29    7  36 1
            30   11  14 1
            31   11  37 2
            32   17  18 1
            33   15  38 1
            34   18  19 1
            35   19  39 2
            36   19  20 1
            37   23  40 2
            38   20  21 2
            39   21  41 1
            40   21  22 1
            41   18  42 1 #Down
            42   22  17 1
            43   13  12 1
            44   20  23 1
            45   12   9 1
            46   23  24 1
            47    7  10 2
            48   24  25 1
            49   50  49 2
            50   72  73 1
            51   49  48 1
            52   54  53 1
            53   53  58 2
            54   73  74 1
            55   74  75 1
            56   75  76 1
            57   76  77 1
            58   77  73 1
            59   58  57 1
            60   65  66 1 #Down
            61   56  55 1
            62   66  67 1
            63   55  54 1
            64   66  68 1
            65   48  84 2
            66   84  83 1
            67   79  80 1 #Down
            68   50  51 1
            69   79  81 1 #Up
            70   51  52 1
            71   83  85 1
            72   52  53 1
            73   52  82 2
            74   56  57 1
            75   58  59 1
            76   57  60 1
            77   60  61 2
            78   60  62 1
            79   69  70 2
            80   62  63 2
            81   63  64 1
            82   63  65 1
            83   57  78 1 #Down
            84   65  56 1
            85   54  79 1
            86   62  69 1
            87   79  50 1
            88   69  71 1
            89   83  51 2
            90   71  72 1
BRACKET     1    38.6400  -17.2900   38.6400  -13.6500
            1    43.8900  -13.6500   43.8900  -17.2900
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1   46  47  48  49
            2    19.9500  -21.1400   19.9500  -13.2300
            2    37.3800  -13.2300   37.3800  -21.1400
            2  2
  ORIGINAL  2    5   8   9  10  11  14  13  16  17  34  18  15  40  19  41  20
            2   21  43  22  31  32  33  23  42  24  25  26  27  28  29  30  44
            2   35  12  36  37  39   7   6  38
  REPEAT    2   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65
            2   66  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81
            2   82  83  84  85  86  87  88  89
            3    39.6900  -20.7900   39.6900  -18.7600
            3    42.9800  -18.7600   42.9800  -20.7900
            3  3
  ORIGINAL  3   45
  REPEAT    3   90  91
///
ENTRY       D01487                      Drug
NAME        Spiclomazine hydrochloride (JAN)
FORMULA     C22H24ClN3OS2. HCl
EXACT_MASS  481.0816
MOL_WEIGHT  482.4894
EFFICACY    Antipsychotic
DBLINKS     CAS: 27007-85-8
            PubChem: 7848550
            ChEBI: 31423
            LigandBox: D01487
ATOM        30
            1   X   Cl   38.3905  -20.0903
            2   C8x C    24.7100  -21.0000
            3   C8x C    24.7100  -22.4000
            4   C8x C    25.9224  -23.1000
            5   C8y C    27.1349  -22.4000
            6   C8y C    27.1349  -21.0000
            7   C8x C    25.9224  -20.3000
            8   S2x S    28.3473  -23.1000
            9   C8y C    29.5597  -22.4000
            10  C8y C    29.5597  -21.0000
            11  N4y N    28.3473  -20.3000
            12  C8x C    30.7722  -23.1000
            13  C8x C    31.9846  -22.4000
            14  C8y C    31.9846  -21.0000
            15  C8x C    30.7722  -20.3000
            16  X   Cl   33.2011  -20.2977
            17  C1b C    28.3473  -18.9000
            18  C1b C    29.5618  -18.1988
            19  C1b C    30.7583  -18.8898
            20  N1y N    31.9451  -18.2046
            21  C1x C    33.1366  -18.8928
            22  C1x C    34.3491  -18.1929
            23  C1z C    34.3493  -16.7929
            24  C1x C    33.1578  -16.1048
            25  C1x C    31.9453  -16.8046
            26  N1x N    34.3493  -15.3929
            27  S2x S    35.6808  -17.2255
            28  C1x C    36.5037  -16.0929
            29  C5x C    35.6808  -14.9603
            30  O5x O    36.1096  -13.6413
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   14  16 1
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   23  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   29  30 2
///
ENTRY       D01488                      Drug
NAME        Calcium glycerophosphate (JAN);
            Calcium beta-glycerophosphate;
            Calcium glycerophosphate (TN)
FORMULA     C3H7O6P. Ca
EXACT_MASS  209.9606
MOL_WEIGHT  210.1358
REMARK      Same as: C12935
EFFICACY    Supplement (calcium)
DBLINKS     CAS: 27214-00-2
            PubChem: 7848551
            ChEBI: 31336
            LigandBox: D01488
            NIKKAJI: J245.555B
ATOM        11
            1   O1a O    15.6554  -12.7378
            2   C1b C    16.8656  -12.0371
            3   C1c C    18.0758  -12.7378
            4   C1b C    19.2860  -12.0371
            5   O1a O    20.4962  -12.7378
            6   O2b O    18.0758  -14.1390
            7   P1b P    18.0688  -15.5403
            8   O1c O    19.4701  -15.5403 #-
            9   O1c O    16.6675  -15.5403
            10  O1c O    18.0617  -16.9416 #-
            11  Z   Ca   21.6002  -16.7718 #2+
BOND        9
            1     3   6 1
            2     2   3 1
            3     6   7 1
            4     7   8 1
            5     3   4 1
            6     7   9 2
            7     1   2 1
            8     7  10 1
            9     4   5 1
///
ENTRY       D01489                      Drug
NAME        Sulbenicillin sodium (JP18);
            Lilacillin (TN)
FORMULA     C16H16N2O7S2. 2Na
EXACT_MASS  458.0194
MOL_WEIGHT  458.417
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA16
            Chemical structure group: DG00530
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 28002-18-8
            PubChem: 7848552
            ChEBI: 32160
            LigandBox: D01489
            NIKKAJI: J21.377B
ATOM        29
            1   C1y C    13.8955  -14.5851
            2   C5x C    13.8955  -15.9706
            3   N1y N    15.2810  -15.9706
            4   C1y C    15.2810  -14.5851
            5   C1y C    16.5973  -16.3862
            6   C1z C    17.4284  -15.2779
            7   S2x S    16.5973  -14.1695
            8   C1a C    18.3983  -16.2477
            9   C1a C    18.3983  -14.3080
            10  C6a C    17.0821  -17.7717
            11  O6a O    18.4675  -17.7717 #-
            12  O6a O    16.2508  -18.8802
            13  N1b N    12.7179  -13.8923
            14  C5a C    11.5402  -14.5851
            15  O5x O    12.7179  -16.6634
            16  O5a O    11.5402  -15.9706
            17  C1c C    10.2933  -13.8923
            18  S4a S     9.0814  -14.6189
            19  C8y C    10.2697  -12.4679
            20  C8x C    11.5127  -11.7222
            21  C8x C    11.4890  -10.3005
            22  C8x C    10.2459   -9.6103
            23  C8x C     9.0028  -10.3559
            24  C8x C     9.0266  -11.7777
            25  O1d O     9.0814  -16.0189
            26  O1d O     9.0814  -13.2189
            27  O1d O     7.6814  -14.6189 #-
            28  Z   Na   19.8800  -17.8500 #+
            29  Z   Na    5.6000  -14.6300 #+
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 2
            28   18  26 2
            29   18  27 1
///
ENTRY       D01490                      Drug
NAME        Isoaminile citrate (JAN)
FORMULA     C16H24N2. C6H8O7
EXACT_MASS  436.221
MOL_WEIGHT  436.4987
REMARK      ATC code: R05DB04
            Chemical structure group: DG01083
EFFICACY    Antitussive
DBLINKS     CAS: 28416-66-2
            PubChem: 7848553
            ChEBI: 31724
            LigandBox: D01490
            NIKKAJI: J262.662D
ATOM        31
            1   C1d C    36.3357  -16.9202
            2   C1b C    35.1244  -17.6164
            3   C1b C    37.5470  -17.6105
            4   C6a C    37.0262  -15.7029
            5   O1a O    35.6275  -15.7029
            6   C6a C    33.9189  -16.9259
            7   C6a C    37.5353  -19.0091
            8   O6a O    36.3180  -14.4859
            9   O6a O    38.4306  -15.7029
            10  O6a O    32.7078  -17.6281
            11  O6a O    33.9772  -15.5275
            12  O6a O    38.7465  -19.7113
            13  O6a O    36.3180  -19.7054
            14  C1c C    26.0931  -17.1450
            15  C1d C    27.4931  -17.1450
            16  C8y C    27.4859  -18.5450
            17  C3b C    28.8930  -17.1450
            18  C1b C    27.4859  -15.7450
            19  C8x C    26.2701  -19.2389
            20  C8x C    26.2629  -20.6388
            21  C8x C    27.4718  -21.3449
            22  C8x C    28.6879  -20.6511
            23  C8x C    28.6948  -19.2511
            24  C1c C    28.6948  -15.0389
            25  N1c N    28.6877  -13.6389
            26  C1a C    29.9109  -15.7328
            27  C1a C    29.8966  -12.9328
            28  C1a C    27.4718  -12.9452
            29  C1a C    25.3931  -15.9327
            30  C1a C    25.3931  -18.3575
            31  N3a N    30.2930  -17.1450
BOND        30
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     6  10 1
            9     6  11 2
            10    7  12 1
            11    7  13 2
            12    1   2 1
            13   15  16 1
            14   15  17 1
            15   15  18 1
            16   16  19 2
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  16 1
            22   18  24 1
            23   24  25 1
            24   24  26 1
            25   25  27 1
            26   25  28 1
            27   14  29 1
            28   14  15 1
            29   14  30 1
            30   17  31 3
///
ENTRY       D01491                      Drug
NAME        Butropium bromide (JP18/INN);
            Coliopan (TN)
FORMULA     C28H38NO4. Br
EXACT_MASS  531.1984
MOL_WEIGHT  532.5096
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 1242
            Product: D01491<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 29025-14-7
            PubChem: 7848554
            ChEBI: 31327
            LigandBox: D01491
            NIKKAJI: J290.096C J394.700I
ATOM        34
            1   C1x C    14.3738  -18.8808
            2   C1x C    14.7019  -17.7091
            3   C1y C    15.5455  -18.5996
            4   C1y C    15.8736  -17.4279
            5   N2y N    14.6082  -16.1156 #+
            6   C1x C    17.4202  -18.5996
            7   C1x C    17.1390  -17.4279
            8   C1y C    18.4513  -19.1620
            9   O7a O    19.5293  -20.0525
            10  C7a C    20.7479  -20.0525
            11  C1c C    21.3572  -18.9745
            12  O6a O    21.3572  -21.1773
            13  C8y C    22.5758  -18.9745
            14  C1b C    20.7479  -17.9434
            15  O1a O    21.3572  -16.8655
            16  C8x C    23.2820  -20.1982
            17  C8x C    24.6820  -20.1985
            18  C8x C    25.3822  -18.9862
            19  C8x C    24.6761  -17.7625
            20  C8x C    23.2761  -17.7622
            21  C1a C    13.8591  -14.9314
            22  C1b C    13.3789  -16.7283
            23  C8y C    12.2062  -15.9518
            24  C8x C    12.2062  -14.5518
            25  C8x C    10.9938  -13.8518
            26  C8y C     9.7813  -14.5518
            27  C8x C     9.7813  -15.9518
            28  C8x C    10.9938  -16.6518
            29  O2a O     8.5864  -13.8619
            30  C1b C     7.3926  -14.5513
            31  C1b C     6.2045  -13.8654
            32  C1b C     5.0136  -14.5531
            33  C1a C     3.8240  -13.8663
            34  X   Br   18.4100  -15.1200 #-
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
///
ENTRY       D01492                      Drug
NAME        Bucumolol hydrochloride (JP18)
FORMULA     C17H23NO4. HCl
EXACT_MASS  341.1394
MOL_WEIGHT  341.8298
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
EFFICACY    Antiarrhythmic, Vasodilator, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 36556-75-9
            PubChem: 7848555
            ChEBI: 31315
            LigandBox: D01492
ATOM        23
            1   X   Cl   29.6100  -17.0800
            2   C8y C    19.6000  -15.7500
            3   O2a O    19.6000  -14.3500
            4   C1b C    20.7900  -13.7200
            5   C1c C    21.9800  -14.4200
            6   C1b C    23.2400  -13.7200
            7   N1b N    24.4300  -14.4200
            8   C1d C    25.6200  -13.7200
            9   O1a O    21.9800  -15.8200
            10  C1a C    26.8800  -14.4200
            11  C1a C    25.6200  -12.3200
            12  C1a C    26.8800  -13.0200
            13  C8y C    15.9600  -16.4500
            14  C8x C    15.9600  -17.8500
            15  C8x C    17.1500  -18.5500
            16  O7x O    17.1500  -15.7500
            17  C8y C    18.3400  -16.4500
            18  C8y C    18.3400  -17.8500
            19  C8y C    19.5300  -18.5500
            20  C8x C    20.7900  -17.9200
            21  C8x C    20.7900  -16.5200
            22  O6a O    14.7000  -15.7500
            23  C1a C    19.5300  -20.0200
BOND        23
            1     8  12 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5    13  14 1
            6    14  15 2
            7    15  18 1
            8    17  16 1
            9    16  13 1
            10    5   9 1
            11    4   5 1
            12    8  10 1
            13    2   3 1
            14   17  18 2
            15   18  19 1
            16   19  20 2
            17   20  21 1
            18   21   2 2
            19    2  17 1
            20    8  11 1
            21   13  22 2
            22    5   6 1
            23   19  23 1
///
ENTRY       D01493                      Drug
NAME        Nitrogen mustard N-oxide hydrochloride (JAN)
FORMULA     C5H11Cl2NO. HCl
EXACT_MASS  206.9984
MOL_WEIGHT  208.5139
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 302-70-5
            PubChem: 7848556
            ChEBI: 31913
            LigandBox: D01493
            NIKKAJI: J539.865G
ATOM        10
            1   C1b C    28.2800  -17.1500
            2   X   Cl   27.0900  -16.4500
            3   C1b C    29.4700  -16.4500
            4   N1d N    30.7300  -17.1500 #+
            5   C1b C    31.9200  -16.4500
            6   C1b C    33.1100  -17.1500
            7   X   Cl   34.3700  -16.4500
            8   O3a O    30.7300  -15.7500 #-
            9   C1a C    30.7300  -18.5500
            10  X   Cl   37.3100  -17.7800
BOND        8
            1     4   5 1
            2     5   6 1
            3     1   3 1
            4     6   7 1
            5     3   4 1
            6     1   2 1
            7     4   8 1
            8     4   9 1
///
ENTRY       D01494                      Drug
NAME        Paraformaldehyde (JP18);
            Hyperband (TN)
FORMULA     (CH2O)n
REMARK      Same as: C12942
            Product (mixture): D04844<JP>
EFFICACY    Dental pulp devitalization agent
COMMENT     polymer
DBLINKS     CAS: 30525-89-4
            PubChem: 7848557
            ChEBI: 31962
            LigandBox: D01494
            NIKKAJI: J209.233F
ATOM        2
            1   O0  O    32.6158  -17.1253
            2   C2a C    31.2158  -17.1253
BOND        1
            1     1   2 2
BRACKET     1    28.8400  -18.2000   28.8400  -16.2400
            1    33.4600  -16.2400   33.4600  -18.2000
            1  n
  ORIGINAL  1    1   2
  REPEAT    1 
///
ENTRY       D01495                      Drug
NAME        Tipepidine hibenzate (JP18);
            Asverin (TN)
FORMULA     C15H17NS2. C14H10O4
EXACT_MASS  517.1382
MOL_WEIGHT  517.659
REMARK      Therapeutic category: 2249
            ATC code: R05DB24
            Chemical structure group: DG01092
            Product (DG01092): D01495<JP>
EFFICACY    Antitussive, Expectorant
DBLINKS     CAS: 31139-87-4
            PubChem: 7848558
            ChEBI: 32231
            LigandBox: D01495
            NIKKAJI: J265.314A
ATOM        36
            1   C8x C    31.8094  -17.8922
            2   C8x C    31.8094  -19.2922
            3   C8x C    33.0248  -19.9923
            4   C8x C    34.2331  -19.2922
            5   C8y C    34.2331  -17.8922
            6   C8y C    33.0248  -17.1922
            7   C5a C    35.4459  -17.1930
            8   C8y C    36.6580  -17.8941
            9   C8x C    36.6514  -19.2921
            10  C8x C    37.8634  -19.9930
            11  C8y C    39.0764  -19.2939
            12  C8x C    39.0774  -17.8939
            13  C8x C    37.8654  -17.1928
            14  C6a C    33.0265  -15.7921
            15  O6a O    34.2399  -15.0936
            16  O6a O    31.8148  -15.0905
            17  O5a O    35.4471  -15.7929
            18  O1a O    40.2883  -19.9948
            19  C1x C    22.9352  -15.6577
            20  C1x C    22.9352  -17.0577
            21  C1x C    24.1506  -17.7578
            22  C2y C    25.3589  -17.0577
            23  C1x C    25.3589  -15.6577
            24  N1y N    24.1506  -14.9577
            25  C2c C    26.5720  -17.7569
            26  C8y C    26.5730  -19.1570
            27  C8y C    27.7840  -17.0559
            28  C8x C    29.0688  -17.6273
            29  C8x C    30.0051  -16.5860
            30  C8x C    29.3038  -15.3741
            31  S2x S    27.9347  -15.6662
            32  C8x C    25.4336  -19.9838
            33  C8x C    25.8673  -21.3151
            34  C8x C    27.2672  -21.3838
            35  S2x S    27.6990  -19.9821
            36  C1a C    24.1372  -13.5576
BOND        39
            1     7  17 2
            2     7   8 1
            3    11  18 1
            4     1   2 2
            5     2   3 1
            6     3   4 2
            7     4   5 1
            8     5   6 2
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13   8 1
            15    6   1 1
            16    6  14 1
            17   14  15 1
            18    5   7 1
            19   14  16 2
            20   21  22 1
            21   22  25 2
            22   22  23 1
            23   25  26 1
            24   23  24 1
            25   25  27 1
            26   24  19 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  27 1
            32   19  20 1
            33   20  21 1
            34   26  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  26 1
            39   24  36 1
///
ENTRY       D01496                      Drug
NAME        Oxymetebanol (JAN);
            Drotebanol (INN);
            Metebanyl (TN)
FORMULA     C19H27NO4
EXACT_MASS  333.194
MOL_WEIGHT  333.422
REMARK      Therapeutic category: 8119
            Product: D01496<JP>
EFFICACY    Antitussive, Narcotic
COMMENT     Opium alkaloid
INTERACTION  
DBLINKS     CAS: 3176-03-2
            PubChem: 7848559
            ChEBI: 31951
            LigandBox: D01496
            NIKKAJI: J3.400B
ATOM        24
            1   C1z C     9.8948  -11.0399
            2   C8y C     9.8948   -9.7168
            3   C1z C    11.0786  -11.7361
            4   C1x C     8.7806  -11.6666
            5   C1x C    11.0786  -10.4132
            6   C8y C     8.7806   -9.0901
            7   C8y C    11.0786   -9.0901
            8   C1y C    12.1927  -11.0399
            9   C1x C    11.0786  -12.9896
            10  C1y C     8.7806  -12.9896
            11  C1x C    13.3068  -10.4132
            12  C8y C     8.7806   -7.7671
            13  C1x C    12.1927   -9.7864
            14  C8x C    11.0786   -7.7671
            15  N1y N    13.3068  -11.7361
            16  C1x C     9.8948  -13.6859
            17  O1a O     7.6665  -13.6859
            18  C8x C     9.9644   -7.1404
            19  O1a O    12.3319  -12.6414
            20  C1a C    14.7047  -11.7361
            21  O2a O     7.5451   -9.8129
            22  C1a C     6.3345   -9.1231
            23  O2a O     7.5603   -7.0320
            24  C1a C     6.3485   -7.7016
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Up
            17   12  18 2
            18    8  13 1
            19   10  16 1
            20   11  15 1
            21   14  18 1
            22    3  19 1 #Up
            23   15  20 1
            24    6  21 1
            25   21  22 1
            26   12  23 1
            27   23  24 1
///
ENTRY       D01497                      Drug
NAME        Improsulfan tosilate (JAN)
FORMULA     C8H19NO6S2. C7H8O3S
EXACT_MASS  461.0848
MOL_WEIGHT  461.5712
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01721  Methanesulfonate derivative
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 32784-82-0
            PubChem: 7848560
            ChEBI: 31694
            LigandBox: D01497
            NIKKAJI: J447.389B
ATOM        28
            1   C1a C    22.3622  -16.9572
            2   S4a S    23.5688  -16.2587
            3   O2a O    24.7756  -16.9501
            4   C1b C    25.9822  -16.2516
            5   C1b C    27.1889  -16.9432
            6   C1b C    28.3955  -16.2447
            7   N1b N    29.6022  -16.9361
            8   C1b C    30.8089  -16.2376
            9   C1b C    32.0155  -16.9290
            10  C1b C    33.2222  -16.2304
            11  O1d O    24.5567  -15.2637
            12  O1d O    22.5739  -15.2637
            13  O2a O    34.4329  -16.9276
            14  S4a S    35.6422  -16.2276
            15  C1a C    36.8530  -16.9247
            16  O1d O    36.6235  -15.2285
            17  O1d O    34.6406  -15.2285
            18  C8x C    39.1300  -15.4000
            19  C8x C    39.1300  -16.8000
            20  C8y C    40.3424  -17.5000
            21  C8x C    41.5549  -16.8000
            22  C8x C    41.5549  -15.4000
            23  C8y C    40.3424  -14.7000
            24  S4a S    40.3424  -13.3002
            25  O1d O    40.3424  -11.9002
            26  O1d O    38.9200  -13.3002
            27  O1d O    41.7200  -13.3002
            28  C1a C    40.3424  -18.8998
BOND        27
            1    13  14 1
            2     6   7 1
            3    14  15 1
            4    14  16 2
            5     7   8 1
            6    14  17 2
            7     3   4 1
            8     8   9 1
            9     1   2 1
            10    9  10 1
            11    4   5 1
            12    2  11 2
            13    2  12 2
            14    5   6 1
            15   10  13 1
            16    2   3 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27   20  28 1
///
ENTRY       D01498                      Drug
NAME        Butoctamide semisuccinate (JAN);
            Butoctamide hydrogen succinate;
            Listomin S (TN)
FORMULA     C16H29NO5
EXACT_MASS  315.2046
MOL_WEIGHT  315.4052
REMARK      Same as: C12946
EFFICACY    Hypnotic
COMMENT     non-barbiturates
DBLINKS     CAS: 32838-28-1
            PubChem: 7848561
            ChEBI: 31326
            LigandBox: D01498
            NIKKAJI: J22.674B
ATOM        22
            1   O6a O    15.3143  -14.4870
            2   C6a C    16.5256  -15.1811
            3   C1b C    17.7369  -14.4798
            4   C1b C    18.9481  -15.1739
            5   C7a C    20.1594  -14.4727
            6   O7a O    21.3707  -15.1670
            7   C1c C    22.5820  -14.4657
            8   C1b C    23.7932  -15.1598
            9   C5a C    25.0045  -14.4586
            10  N1b N    26.2158  -15.1527
            11  C1b C    27.4270  -14.4514
            12  C1c C    28.6383  -15.1457
            13  O6a O    16.5287  -16.5836
            14  O6a O    20.1564  -13.0701
            15  C1a C    22.5789  -13.0632
            16  O5a O    25.0014  -13.0560
            17  C1b C    28.6427  -16.5482
            18  C1a C    29.8596  -17.2456
            19  C1b C    29.8508  -14.4405
            20  C1b C    31.0675  -15.1379
            21  C1b C    32.2800  -14.4327
            22  C1a C    33.4968  -15.1301
BOND        21
            1     5   6 1
            2    11  12 1
            3     1   2 1
            4     2  13 2
            5     6   7 1
            6     5  14 2
            7     3   4 1
            8     7  15 1
            9     7   8 1
            10    9  16 2
            11   12  17 1
            12    8   9 1
            13   17  18 1
            14    4   5 1
            15   12  19 1
            16    9  10 1
            17   19  20 1
            18    2   3 1
            19   20  21 1
            20   10  11 1
            21   21  22 1
///
ENTRY       D01499                      Drug
NAME        Pivmecillinam hydrochloride (JP18);
            Melysin (TN)
FORMULA     C21H33N3O5S. HCl
EXACT_MASS  475.1908
MOL_WEIGHT  476.0298
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA08
            Chemical structure group: DG00523
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Mecillinam [DR:D02888]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 32887-03-9
            PubChem: 7848562
            ChEBI: 51213
            LigandBox: D01499
            NIKKAJI: J321.631D
ATOM        31
            1   C1y C    12.9500  -20.9300
            2   C5x C    12.9500  -22.3300
            3   N1y N    14.3500  -22.3300
            4   C1y C    14.3500  -20.9300
            5   C1y C    15.6800  -22.7500
            6   C1z C    16.5200  -21.6300
            7   S2x S    15.6800  -20.5100
            8   C1a C    17.5000  -22.6100
            9   C1a C    17.5000  -20.6500
            10  C7a C    16.1700  -24.0800
            11  O7a O    17.5700  -24.0800
            12  O6a O    15.3300  -25.2700
            13  N2b N    11.7600  -20.2300
            14  C2b C    10.5700  -20.9300
            15  O5x O    11.7600  -23.0300
            16  N1y N     9.3100  -20.2300
            17  C1b C    18.2700  -25.3400
            18  O7a O    19.6700  -25.3400
            19  C7a C    20.3700  -24.1500
            20  O6a O    19.6700  -22.9600
            21  C1d C    21.7700  -24.1500
            22  C1a C    23.1700  -24.1500
            23  C1a C    21.7700  -22.7500
            24  C1a C    21.7700  -25.5500
            25  C1x C     9.3100  -18.8300
            26  C1x C     8.1900  -17.9200
            27  C1x C     6.8600  -18.2700
            28  C1x C     6.2300  -19.5300
            29  C1x C     6.8600  -20.7900
            30  C1x C     8.1900  -21.0700
            31  X   Cl   22.0500  -20.7900
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 2
            16    2  15 2
            17   14  16 1
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   27  28 1
            27   28  29 1
            28   26  27 1
            29   25  26 1
            30   29  30 1
            31   30  16 1
            32   25  16 1
///
ENTRY       D01500                      Drug
NAME        Trimebutine maleate (JP18);
            Cerekinon (TN)
FORMULA     C22H29NO5. C4H4O4
EXACT_MASS  503.2155
MOL_WEIGHT  503.5415
CLASS       Analgesic
             DG01587  Opioid receptor agonist/antagonist
REMARK      Therapeutic category: 2399
            ATC code: A03AA05
            Chemical structure group: DG00031
            Product (DG00031): D01500<JP>
EFFICACY    Antispasmodic
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 34140-59-5
            PubChem: 7848563
            ChEBI: 32261
            LigandBox: D01500
            NIKKAJI: J290.591D
ATOM        36
            1   C6a C    31.2900  -21.2800
            2   C2b C    30.6600  -20.0900
            3   O6a O    30.7300  -22.4700
            4   O6a O    32.6900  -21.2800
            5   C2b C    29.0500  -20.0900
            6   C6a C    28.3500  -21.2800
            7   O6a O    27.0200  -21.2800
            8   O6a O    29.0500  -22.4700
            9   C8y C    18.7600  -22.0500
            10  C8x C    18.7600  -20.6500
            11  C8y C    20.0200  -19.9500
            12  C8y C    21.2100  -20.6500
            13  C8y C    21.2100  -22.0500
            14  C8x C    20.0200  -22.7500
            15  O2a O    22.4700  -19.9500
            16  C1a C    23.6600  -20.6500
            17  O2a O    20.0200  -18.4800
            18  C1a C    21.2100  -17.7800
            19  O2a O    22.4700  -22.7500
            20  C1a C    22.4700  -24.1500
            21  C7a C    17.5700  -22.7500
            22  O7a O    16.3800  -22.0500
            23  C1b C    15.1200  -22.7500
            24  O6a O    17.5700  -24.1500
            25  C1d C    13.9193  -22.0301
            26  N1c N    12.6954  -22.7100
            27  C1a C    11.4626  -21.9713
            28  C1a C    12.6724  -24.0800
            29  C8y C    13.9193  -20.6301
            30  C1b C    13.9193  -23.4301
            31  C1a C    15.1200  -24.1500
            32  C8x C    15.1310  -19.9305
            33  C8x C    15.1310  -18.5305
            34  C8x C    13.9186  -17.8305
            35  C8x C    12.7069  -18.5301
            36  C8x C    12.7069  -19.9301
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   12  15 1
            11   11  12 2
            12   15  16 1
            13   13  19 1
            14   19  20 1
            15   12  13 1
            16    9  21 1
            17   11  17 1
            18   21  22 1
            19   13  14 2
            20   22  23 1
            21   17  18 1
            22   14   9 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   25  29 1
            29   25  30 1
            30   30  31 1
            31   29  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   29  36 2
///
ENTRY       D01501                      Drug
NAME        Isoniazid calcium pyruvinate (JAN);
            Pyruvic acid calcium isoniazid
FORMULA     (C9H8N3O3)2. Ca
EXACT_MASS  452.0757
MOL_WEIGHT  452.4342
CLASS       Antibacterial
             DG01966  Antitubercular
            Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: J04AC01
            Chemical structure group: DG00642
            Product (DG00642): D00346<JP/US> D02002<JP>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Hydrazide derivative
TARGET      enoyl-[acyl-carrier-protein] reductase (NADH) [KO:K11611]
INTERACTION  
DBLINKS     CAS: 3428-05-5
            PubChem: 7848564
            ChEBI: 31729
            LigandBox: D01501
            NIKKAJI: J186.729F
ATOM        31
            1   C8y C    28.2548  -14.0547
            2   C5a C    29.4683  -14.7549
            3   C8x C    27.0469  -14.7549
            4   C8x C    28.2548  -12.6543
            5   N1b N    30.6821  -14.0547
            6   O5a O    29.4683  -16.1553
            7   C8x C    25.8275  -14.0547
            8   C8x C    27.0469  -11.9484
            9   N2b N    31.9016  -14.7549
            10  N5x N    25.8275  -12.6543
            11  C2c C    33.1089  -14.0540
            12  C6a C    34.3196  -14.7492
            13  C1a C    33.1055  -12.6581
            14  O6a O    34.3228  -16.1451
            15  O6a O    35.5269  -14.0483 #-
            16  Z   Ca   38.0419  -14.0341 #2+
            17  C8y C    28.2548  -14.0547
            18  C8x C    27.0469  -14.7549
            19  C8x C    25.8275  -14.0547
            20  N5x N    25.8275  -12.6543
            21  C8x C    27.0469  -11.9484
            22  C8x C    28.2548  -12.6543
            23  C5a C    29.4683  -14.7549
            24  N1b N    30.6821  -14.0547
            25  N2b N    31.9016  -14.7549
            26  C2c C    33.1089  -14.0540
            27  C6a C    34.3196  -14.7492
            28  O6a O    35.5269  -14.0483 #-
            29  O6a O    34.3228  -16.1451
            30  C1a C    33.1055  -12.6581
            31  O5a O    29.4683  -16.1553
BOND        30
            1     1   3 2
            2    12  15 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13   11  13 1
            14    1   2 1
            15   12  14 2
            16   17  18 2
            17   27  28 1
            18   17  22 1
            19   23  24 1
            20   23  31 2
            21   18  19 1
            22   22  21 2
            23   24  25 1
            24   19  20 2
            25   21  20 1
            26   25  26 2
            27   26  27 1
            28   26  30 1
            29   17  23 1
            30   27  29 2
BRACKET     1    25.3400  -16.7300   25.3400  -11.4100
            1    36.4000  -11.4100   36.4000  -16.7300
            1  2
  ORIGINAL  1    1   3   7  10   8   4   2   5   9  11  12  15  14  13   6
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D01502                      Drug
NAME        Silver diammine fluoride (JAN);
            Saforide (TN)
FORMULA     Ag. F. 2NH3
EXACT_MASS  159.9566
MOL_WEIGHT  160.9276
REMARK      Therapeutic category: 2790
            Product: D01502<JP>
EFFICACY    Analgesic
DBLINKS     CAS: 34445-07-3
            PubChem: 7848565
            ChEBI: 32129
ATOM        4
            1   N0  N    20.9750  -16.4117
            2   N0  N    21.0167  -17.9417
            3   Z   Ag   23.7767  -17.2467 #+
            4   X   F    26.2683  -17.2467 #-
BOND        0
///
ENTRY       D01503                      Drug
NAME        Antimony sodium tartrate (JAN/USP);
            Stibnal (TN)
FORMULA     C8H4O12Sb2. 2Na
EXACT_MASS  579.7575
MOL_WEIGHT  581.6097
EFFICACY    Antischistosomal
COMMENT     Antimony compound
DBLINKS     CAS: 34521-09-0
            PubChem: 7848566
            ChEBI: 31224
            NIKKAJI: J2.222.335F
ATOM        24
            1   C1y C    22.6192  -19.8364
            2   C7x C    23.9941  -19.8447
            3   O7x O    24.4286  -18.5411 #-
            4   Z   Sb   23.3195  -17.3738 #3+
            5   O2x O    22.2005  -18.5277 #-
            6   C7x C    24.0119  -14.9136
            7   C1y C    22.6397  -14.9093
            8   O2x O    22.2102  -16.2189 #-
            9   O7x O    24.4335  -16.2184 #-
            10  C7x C    18.8327  -19.8316
            11  C1y C    20.2076  -19.8399
            12  O2x O    20.6421  -18.5362 #-
            13  Z   Sb   19.5329  -17.3690 #3+
            14  O7x O    18.4140  -18.5228 #-
            15  C1y C    20.2254  -14.9088
            16  C7x C    18.8462  -14.9046
            17  O7x O    18.4236  -16.2140 #-
            18  O2x O    20.6470  -16.2206 #-
            19  O6a O    24.8155  -13.8066
            20  O6a O    18.0494  -13.7928
            21  O6a O    18.0186  -20.9360
            22  O6a O    24.7875  -20.9591
            23  Z   Na   26.4797  -17.2772 #+
            24  Z   Na   15.9624  -17.4185 #+
BOND        26
            1     4   5 1
            2     5   1 1
            3    10  11 1
            4    11  12 1
            5    12  13 1
            6    13  14 1
            7    14  10 1
            8     1   2 1
            9     6   7 1
            10   15  16 1
            11   16  17 1
            12   17  13 1
            13   13  18 1
            14   18  15 1
            15   15   7 1
            16   11   1 1
            17    7   8 1
            18    6  19 2
            19    8   4 1
            20   16  20 2
            21    4   9 1
            22   10  21 2
            23    9   6 1
            24    2  22 2
            25    2   3 1
            26    3   4 1
///
ENTRY       D01504                      Drug
NAME        Bufetolol hydrochloride (JP18);
            Adobiol (TN)
FORMULA     C18H29NO4. HCl
EXACT_MASS  359.1863
MOL_WEIGHT  359.8881
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Therapeutic category: 2123
            Product: D01504<JP>
EFFICACY    Antiarrhythmic, Vasodilator, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 35108-88-4
            PubChem: 7848567
            ChEBI: 31316
            LigandBox: D01504
            NIKKAJI: J290.882D
ATOM        24
            1   X   Cl   24.7800  -25.8300
            2   C1d C    24.1500  -21.1400
            3   C1a C    25.3624  -21.8400
            4   N1b N    22.9376  -21.8400
            5   C1b C    21.7421  -21.1496
            6   C1c C    20.5547  -21.8351
            7   C1b C    19.3635  -21.1471
            8   O1a O    20.5545  -23.2398
            9   O2a O    18.1740  -21.8338
            10  C8y C    18.1740  -23.2338
            11  C8y C    16.9786  -23.9242
            12  C8x C    16.9789  -25.3242
            13  C8x C    18.1914  -26.0240
            14  C8x C    19.3868  -25.3336
            15  C8x C    19.3866  -23.9336
            16  O2a O    15.7964  -23.2420
            17  C1b C    14.6027  -23.9316
            18  C1y C    13.4143  -23.2457
            19  O2x O    13.4055  -21.8404
            20  C1x C    12.0688  -21.4150
            21  C1x C    11.2511  -22.5547
            22  C1x C    12.0824  -23.6846
            23  C1a C    24.1500  -19.7400
            24  C1a C    25.3624  -20.4400
BOND        24
            1     2   3 1
            2     2   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   10  15 1
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23    2  23 1
            24    2  24 1
///
ENTRY       D01505                      Drug
NAME        Talipexole hydrochloride (JAN);
            Domin (TN)
FORMULA     C10H15N3S. 2HCl
EXACT_MASS  281.052
MOL_WEIGHT  282.2331
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
REMARK      Therapeutic category: 1169
            Chemical structure group: DG01326
EFFICACY    Antiparkinsonian, Dopamine D2 receptor agonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 36085-73-1
            PubChem: 7848568
            ChEBI: 32179
            LigandBox: D01505
            NIKKAJI: J246.945F
ATOM        16
            1   X   Cl   21.5600  -24.8500
            2   C8y C    13.5800  -24.0800
            3   C8y C    13.5800  -25.4800
            4   N5x N    14.9100  -25.9000
            5   C8y C    15.7500  -24.7800
            6   S2x S    14.9100  -23.6600
            7   C1x C    12.4600  -23.1700
            8   C1x C    11.1300  -23.5200
            9   N1y N    10.5000  -24.7800
            10  C1x C    11.1300  -26.0400
            11  C1x C    12.4600  -26.3200
            12  C1b C     9.1000  -24.7800
            13  N1a N    17.1500  -24.7800
            14  C2b C     8.4000  -23.5676
            15  C2a C     7.0002  -23.5676
            16  X   Cl   21.5600  -24.8500
BOND        15
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     2   6 1
            6     8   9 1
            7     9  10 1
            8     7   8 1
            9     3  11 1
            10    2   7 1
            11   10  11 1
            12    9  12 1
            13    5  13 1
            14   12  14 1
            15   14  15 2
BRACKET     1    19.8100  -25.7600   19.8100  -23.8700
            1    22.4000  -23.8700   22.4000  -25.7600
            1  2
  ORIGINAL  1    1
  REPEAT    1   16
///
ENTRY       D01506                      Drug
NAME        Dimemorfan phosphate (JP18);
            Astomin (TN)
FORMULA     C18H25N. H3PO4
EXACT_MASS  353.1756
MOL_WEIGHT  353.393
REMARK      Therapeutic category: 2229
            ATC code: R05DA11
            Chemical structure group: DG01080
            Product (DG01080): D01506<JP>
EFFICACY    Antitussive
COMMENT     Opium alkaloid, morphinan
DBLINKS     CAS: 36304-84-4
            PubChem: 7848569
            ChEBI: 31496
            LigandBox: D01506
            NIKKAJI: J321.674H
ATOM        24
            1   C1z C    26.4314  -16.0970
            2   C8y C    26.4256  -14.7709
            3   C1y C    27.5650  -16.7629
            4   C1x C    25.2813  -16.7512
            5   C1x C    27.4250  -15.1395
            6   C8y C    27.5767  -14.1107
            7   C1y C    28.7092  -16.1027
            8   C1x C    27.5591  -18.0831
            9   C1x C    25.2696  -18.0657
            10  C1x C    29.9127  -15.1395
            11  C1x C    28.7149  -14.7768
            12  C8x C    27.5767  -12.7789
            13  N1y N    29.8602  -16.7688
            14  C1x C    26.4080  -18.7375
            15  C8x C    26.4314  -12.1187
            16  C8x C    25.2756  -14.1133
            17  C8y C    25.2756  -12.7789
            18  C1a C    24.1192  -12.1074
            19  C1a C    31.2602  -16.7688
            20  P1b P    34.8355  -15.2358
            21  O1c O    34.8284  -13.8407
            22  O1c O    36.2306  -15.2358
            23  O1c O    34.8284  -16.6308
            24  O1c O    33.4404  -15.2288
BOND        26
            1    17  15 1
            2     7  11 1
            3     9  14 1
            4    10  13 1
            5    12  15 2
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     1   5 1 #Up
            10    2  16 1
            11    2   6 2
            12   16  17 2
            13   17  18 1
            14    3   7 1
            15    3   8 1
            16    4   9 1
            17    5  10 1
            18    6  11 1
            19    6  12 1
            20    7  13 1 #Up
            21    8  14 1
            22   13  19 1
            23   20  21 2
            24   20  22 1
            25   20  23 1
            26   20  24 1
///
ENTRY       D01507                      Drug
NAME        Tolperisone hydrochloride (JP18);
            Muscalm (TN)
FORMULA     C16H23NO. HCl
EXACT_MASS  281.1546
MOL_WEIGHT  281.8209
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M02AX06 M03BX04
            Chemical structure group: DG00766
EFFICACY    Antispasmodic, Muscle relaxant
COMMENT     beta-Aminopropiophenone derivative
INTERACTION  
DBLINKS     CAS: 3644-61-9
            PubChem: 7848570
            ChEBI: 32244
            LigandBox: D01507
            NIKKAJI: J220.184D
ATOM        19
            1   C8x C    25.4952  -17.4187
            2   C8y C    25.4952  -18.8222
            3   C8x C    26.7143  -19.5274
            4   C8x C    27.9265  -18.8222
            5   C8y C    27.9265  -17.4187
            6   C8x C    26.7143  -16.7205
            7   C5a C    29.1342  -16.7205
            8   C1c C    30.3401  -17.4118
            9   C1b C    31.5530  -16.7136
            10  N1y N    32.7660  -17.4046
            11  C1x C    32.7704  -18.8017
            12  C1x C    33.9835  -19.4998
            13  C1x C    35.1919  -18.7939
            14  C1x C    35.1875  -17.3970
            15  C1x C    33.9745  -16.7058
            16  C1a C    30.3431  -18.8150
            17  O5a O    29.1296  -15.3172
            18  C1a C    24.2791  -19.5279
            19  X   Cl   39.0636  -17.7714
BOND        19
            1     8   9 1
            2     2   3 1
            3     9  10 1
            4     3   4 2
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  10 1
            14    5   7 1
            15    8  16 1
            16    7  17 2
            17    7   8 1
            18    2  18 1
            19    1   2 2
///
ENTRY       D01508                      Drug
NAME        Phenylacetylglycine dimethylamide (JAN)
FORMULA     C12H16N2O2
EXACT_MASS  220.1212
MOL_WEIGHT  220.2676
REMARK      Same as: C12958
EFFICACY    Analgesic
DBLINKS     CAS: 3738-06-5
            PubChem: 7848571
            ChEBI: 31993
            LigandBox: D01508
            NIKKAJI: J28.823C
ATOM        16
            1   N1c N    16.6374  -13.5691
            2   C1b C    17.8476  -12.8725
            3   C5a C    19.0579  -13.5622
            4   N1c N    20.2679  -12.8656
            5   O5a O    19.0609  -14.9622
            6   C1a C    20.2661  -11.4654
            7   C1a C    21.4824  -13.5606
            8   C8y C    15.4380  -12.8743
            9   C5a C    16.6356  -14.9569
            10  O5a O    17.8602  -15.6663
            11  C8x C    15.4400  -11.4633
            12  C8x C    14.2308  -10.7629
            13  C8x C    13.0195  -11.4599
            14  C8x C    13.0175  -12.8709
            15  C8x C    14.2268  -13.5714
            16  C1a C    15.4101  -15.6622
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     1   8 1
            8     1   9 1
            9     9  10 2
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    8  15 1
            16    9  16 1
///
ENTRY       D01509                      Drug
NAME        Bisdequalinium diacetate (JAN)
FORMULA     C40H58N4. (C2H3O2)2
EXACT_MASS  712.4928
MOL_WEIGHT  713.0034
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 3785-44-2
            PubChem: 7848572
            ChEBI: 31289
            LigandBox: D01509
            NIKKAJI: J383.174D
ATOM        52
            1   C8x C    17.3965  -16.6730
            2   C8x C    17.3965  -18.0250
            3   C8x C    18.5717  -18.7011
            4   C8x C    18.5717  -15.9969
            5   C8y C    19.7398  -16.6730
            6   C8y C    19.7338  -18.0250
            7   N5y N    20.9032  -18.7061 #+
            8   C8y C    22.0785  -18.0354
            9   C8x C    22.0844  -16.6833
            10  C8y C    20.9150  -16.0022
            11  C1a C    23.2477  -18.7165
            12  N1b N    20.9209  -14.6501
            13  C1b C    20.8973  -20.0582
            14  C1b C    22.0864  -13.9618
            15  C1b C    23.2555  -14.6378
            16  C1b C    24.4243  -13.9618
            17  C1b C    25.5933  -14.6309
            18  C1b C    26.7624  -13.9548
            19  C1b C    22.0653  -20.7292
            20  C1b C    23.2343  -20.0531
            21  C1b C    24.4032  -20.7292
            22  C1b C    25.5722  -20.0531
            23  C1b C    28.1144  -13.9548
            24  C1b C    29.2833  -14.6238
            25  C1b C    30.4523  -13.9477
            26  C1b C    31.6213  -14.6167
            27  C1b C    32.7902  -13.9406
            28  N1b N    33.9592  -14.6097
            29  C8y C    33.9636  -15.9618
            30  C8x C    32.7978  -16.6334
            31  C8y C    32.8024  -17.9855
            32  N5y N    33.9768  -18.6576 #+
            33  C8y C    35.1424  -16.6258
            34  C8y C    35.1418  -17.9755
            35  C8x C    36.3118  -18.6509
            36  C8x C    37.4825  -17.9765
            37  C8x C    37.4830  -16.6268
            38  C8x C    36.3130  -15.9515
            39  C1a C    31.6322  -18.6654
            40  C1b C    33.9836  -20.0168
            41  C1b C    32.8113  -20.6869
            42  C1b C    31.6425  -20.0109
            43  C1b C    30.4734  -20.6940
            44  C1b C    29.3044  -20.0180
            45  O6a O    18.9196  -19.9641
            46  C6a C    18.9125  -21.3584
            47  O6a O    20.1165  -22.0616 #-
            48  C1a C    17.7016  -22.0494
            49  O6a O    35.5579  -19.7752
            50  C6a C    35.5649  -21.1695
            51  O6a O    34.3609  -21.8727 #-
            52  C1a C    36.7759  -21.8606
BOND        54
            1     5   4 2
            2    24  25 1
            3     8  11 1
            4    25  26 1
            5     4   1 1
            6    26  27 1
            7    10  12 1
            8    27  28 1
            9    28  29 1
            10    7  13 1
            11   12  14 1
            12   29  30 2
            13   30  31 1
            14   31  32 2
            15   32  34 1
            16   33  29 1
            17   14  15 1
            18    1   2 2
            19   15  16 1
            20    2   3 1
            21   16  17 1
            22   33  34 1
            23   34  35 2
            24   35  36 1
            25   36  37 2
            26   37  38 1
            27   38  33 2
            28    3   6 2
            29   31  39 1
            30   17  18 1
            31   32  40 1
            32    5   6 1
            33   40  41 1
            34   13  19 1
            35   41  42 1
            36    6   7 1
            37   42  43 1
            38   19  20 1
            39   43  44 1
            40   22  44 1
            41    7   8 2
            42   20  21 1
            43    8   9 1
            44   21  22 1
            45    9  10 2
            46   18  23 1
            47   10   5 1
            48   23  24 1
            49   45  46 2
            50   46  47 1
            51   46  48 1
            52   49  50 2
            53   50  51 1
            54   50  52 1
///
ENTRY       D01510                      Drug
NAME        Dexamethasone metasulfobenzoate sodium (JAN);
            Dexamethazone metasulfobenzoate sodium;
            Dexapos;
            Santeson (TN)
FORMULA     C29H32FO9S. Na
EXACT_MASS  598.1649
MOL_WEIGHT  598.6122
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C12961
            Therapeutic category: 1315 1329
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 3936-02-5
            PubChem: 7848573
            ChEBI: 32132
            LigandBox: D01510
            NIKKAJI: J217.774I
ATOM        41
            1   Z   Na   24.7006  -23.8099 #+
            2   C2x C     8.3300  -30.9400
            3   C5x C     8.3300  -32.2700
            4   C2x C     9.4500  -32.9700
            5   C2y C    10.6400  -32.2700
            6   C1z C    10.6400  -30.9400
            7   C2x C     9.4500  -30.3100
            8   C1x C    11.7600  -32.9700
            9   C1x C    12.9500  -32.2700
            10  C1y C    12.9500  -30.9400
            11  C1z C    11.7600  -30.3100
            12  C1y C    14.0700  -30.3100
            13  C1z C    14.0700  -28.9800
            14  C1x C    12.9500  -28.2800
            15  C1y C    11.7600  -28.9800
            16  C1x C    16.3800  -30.3100
            17  C1y C    16.3800  -28.9800
            18  C1z C    15.2600  -28.2800
            19  C1a C    10.6400  -29.6100
            20  O1a O    10.6400  -28.2800
            21  C1a C    14.0700  -27.6500
            22  C1a C    17.5700  -28.2800
            23  X   F    11.7600  -31.6400
            24  O1a O    16.2400  -27.3000
            25  O5x O     7.1400  -32.9700
            26  C5a C    15.2387  -26.8802
            27  O5a O    14.0320  -26.2076
            28  C1b C    16.4560  -26.1523
            29  O7a O    17.6860  -26.8374
            30  C7a C    18.9174  -26.1013
            31  C8y C    20.1306  -26.7776
            32  O6a O    18.8962  -24.7100
            33  C8x C    21.3390  -26.0551
            34  C8y C    22.5639  -26.7375
            35  C8x C    20.1517  -28.2100
            36  C8x C    22.5854  -28.1393
            37  C8x C    21.4017  -28.8472
            38  S4a S    23.7467  -26.0301
            39  O1d O    24.4231  -27.2564
            40  O1d O    23.1004  -24.7896
            41  O1d O    24.9409  -25.3373 #-
BOND        44
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    6  19 1 #Up
            22   15  20 1 #Up
            23   13  21 1 #Up
            24   17  22 1 #Down
            25   11  23 1 #Down
            26   18  24 1 #Down
            27    3  25 2
            28   18  26 1 #Up
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 2
            35   31  33 2
            36   33  34 1
            37   31  35 1
            38   34  36 2
            39   36  37 1
            40   37  35 2
            41   34  38 1
            42   38  39 2
            43   38  40 2
            44   38  41 1
///
ENTRY       D01511                      Drug
NAME        d.d-T-Cyphenothrin (JAN)
FORMULA     C24H25NO3
EXACT_MASS  375.1834
MOL_WEIGHT  375.4602
REMARK      Same as: C12962
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 39515-40-7
            PubChem: 7848574
            ChEBI: 31450
            LigandBox: D01511
            NIKKAJI: J15.835F
ATOM        28
            1   C8y C    20.0900  -18.2000
            2   C8x C    20.0900  -19.6000
            3   C8x C    21.2800  -20.3000
            4   C8x C    22.4700  -19.6000
            5   C8y C    22.4700  -18.2000
            6   C8x C    21.2800  -17.5000
            7   O2a O    23.7300  -17.5000
            8   C8y C    24.9200  -18.2000
            9   C8x C    24.9200  -19.6000
            10  C8x C    26.1100  -20.3000
            11  C8x C    27.3000  -19.6000
            12  C8x C    27.3000  -18.2000
            13  C8x C    26.1100  -17.5000
            14  C1c C    18.8300  -17.5000
            15  O7a O    17.6400  -18.2000
            16  C7a C    16.4500  -17.5000
            17  O6a O    16.4500  -16.1000
            18  C3b C    18.8300  -16.1000
            19  N3a N    18.8300  -14.6300
            20  C1y C    15.2600  -18.2000
            21  C1y C    13.7900  -18.2000
            22  C1z C    14.5600  -16.9400
            23  C1a C    13.7900  -15.7500
            24  C1a C    15.2600  -15.7500
            25  C2b C    12.6000  -17.5000
            26  C2c C    11.4100  -18.2000
            27  C1a C    10.2200  -17.5000
            28  C1a C    11.4100  -19.6000
BOND        30
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  13 2
            5    13   8 1
            6     5   6 2
            7     1  14 1
            8     6   1 1
            9    14  15 1
            10   15  16 1
            11    5   7 1
            12   16  17 2
            13    7   8 1
            14    1   2 2
            15    2   3 1
            16    3   4 2
            17    4   5 1
            18   14  18 1
            19    8   9 2
            20   18  19 3
            21   16  20 1
            22   20  21 1
            23   20  22 1
            24   22  21 1
            25   22  23 1
            26   22  24 1
            27   25  21 1
            28   25  26 2
            29   26  27 1
            30   26  28 1
///
ENTRY       D01512                      Drug
NAME        Befunolol hydrochloride (JAN);
            Bentos (TN)
FORMULA     C16H22NO4. Cl
EXACT_MASS  327.1237
MOL_WEIGHT  327.8032
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01ED06
            Chemical structure group: DG01138
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 39543-79-8
            PubChem: 7848575
            ChEBI: 31254
            LigandBox: D01512
            NIKKAJI: J440.995G
ATOM        22
            1   O2a O    15.4000  -22.6100
            2   C1b C    16.6600  -21.9100
            3   C1c C    17.8500  -22.6100
            4   C1b C    19.0400  -21.9100
            5   N1b N    20.3000  -22.6100 #+
            6   C1c C    21.4900  -21.9100
            7   C1a C    22.6800  -22.6100
            8   C1a C    21.4900  -20.5100
            9   O1a O    17.8500  -24.0100
            10  C8y C    15.4000  -24.0100
            11  C8y C    14.1876  -24.7100
            12  C8y C    14.1876  -26.1100
            13  C8x C    15.4000  -26.8100
            14  C8x C    16.6124  -26.1100
            15  C8x C    16.6124  -24.7100
            16  O2x O    12.8561  -24.2774
            17  C8y C    12.0332  -25.4100
            18  C8x C    12.8561  -26.5426
            19  C5a C    10.6400  -25.4100
            20  C1a C     9.9400  -24.1976
            21  O5a O     9.9400  -26.6224
            22  X   Cl   21.0700  -25.1300 #-
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     3   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       D01513                      Drug
NAME        Alminoprofen (JP18/INN);
            Minalfen (TN)
FORMULA     C13H17NO2
EXACT_MASS  219.1259
MOL_WEIGHT  219.2796
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE16
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 39718-89-3
            PubChem: 7848576
            ChEBI: 31190
            LigandBox: D01513
            NIKKAJI: J16.728B
ATOM        16
            1   C8y C    28.3500  -25.4800
            2   C8x C    28.3500  -24.0800
            3   C8x C    29.6100  -23.3800
            4   C8y C    30.8000  -24.0800
            5   C8x C    30.8000  -25.4800
            6   C8x C    29.6100  -26.1800
            7   N1b N    27.1600  -26.1800
            8   C1b C    25.9700  -25.4800
            9   C2c C    24.7100  -26.1800
            10  C1a C    23.5200  -25.4800
            11  C2a C    24.7100  -27.5800
            12  C1c C    31.9900  -23.3800
            13  C1a C    31.9900  -21.9800
            14  C6a C    33.2500  -24.0800
            15  O6a O    34.4400  -23.3800
            16  O6a O    33.2500  -25.4800
BOND        16
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     9  10 1
            6     4   5 1
            7     9  11 2
            8     5   6 2
            9     4  12 1
            10    6   1 1
            11   12  13 1
            12   12  14 1
            13    1   7 1
            14   14  15 1
            15    1   2 2
            16   14  16 2
///
ENTRY       D01514                      Drug
NAME        Etizolam (JP18/INN);
            Sedekopan (TN)
FORMULA     C17H15ClN4S
EXACT_MASS  342.0706
MOL_WEIGHT  342.8458
CLASS       Neuropsychiatric agent
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05BA19
            Product: D01514<JP>
EFFICACY    Antianxiety, Minor tranquilizer, Sedative-hypnotic
COMMENT     Benzodiazepine derivative (thienodiazepine)
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 40054-69-1
            PubChem: 7848577
            ChEBI: 31583
            PDB-CCD: H4C
            LigandBox: D01514
            NIKKAJI: J23.586E
ATOM        23
            1   C2y C    32.3910  -16.5222
            2   C8y C    31.5532  -15.4102
            3   C8y C    31.8931  -14.0554
            4   N4y N    33.1554  -13.4822
            5   N2x N    33.7958  -16.5524
            6   C8y C    34.4061  -14.1085
            7   C1x C    34.6877  -15.4776
            8   S2x S    30.7095  -13.3135
            9   C8y C    29.6383  -14.2100
            10  C8x C    30.1596  -15.3659
            11  C8y C    31.6701  -17.7110
            12  C8x C    30.2798  -17.7110
            13  C8x C    29.5847  -18.9150
            14  C8x C    30.2798  -20.1191
            15  C8x C    31.6701  -20.1191
            16  C8y C    32.3653  -18.9150
            17  X   Cl   33.7695  -18.9151
            18  C1b C    28.4343  -13.5148
            19  C1a C    27.2318  -14.2091
            20  C8y C    33.1554  -12.0219
            21  N5x N    35.3883  -13.1125
            22  N5x N    34.7447  -11.8007
            23  C1a C    32.1002  -11.1732
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   16  17 1
            20    9  18 1
            21   18  19 1
            22    4  20 1
            23    6  21 2
            24   21  22 1
            25   22  20 2
            26   20  23 1
///
ENTRY       D01515                      Drug
NAME        Iproheptine Hydrochloride (JAN)
FORMULA     C11H25N. HCl
EXACT_MASS  207.1754
MOL_WEIGHT  207.7838
EFFICACY    Antiallergic
DBLINKS     CAS: 4013-92-7
            PubChem: 7848578
            ChEBI: 31720
            LigandBox: D01515
ATOM        13
            1   C1a C    20.2663  -15.2677
            2   C1c C    21.4840  -14.5628
            3   C1b C    22.7016  -15.2677
            4   C1b C    23.9192  -14.5628
            5   C1b C    25.1369  -15.2677
            6   C1c C    26.3546  -14.5628
            7   N1b N    27.5723  -15.2677
            8   C1a C    21.4840  -13.1530
            9   C1a C    26.3546  -13.1530
            10  C1c C    28.7673  -14.5798
            11  C1a C    29.9691  -15.2758
            12  C1a C    28.7691  -13.1797
            13  X   Cl   35.2934  -14.6503
BOND        11
            1     2   3 1
            2     6   7 1
            3     2   8 1
            4     3   4 1
            5     6   9 1
            6     1   2 1
            7     4   5 1
            8     5   6 1
            9     7  10 1
            10   10  11 1
            11   10  12 1
///
ENTRY       D01516                      Drug
NAME        Tretinoin tocoferil (JAN);
            Tocoretinate
FORMULA     C49H76O3
EXACT_MASS  712.5794
MOL_WEIGHT  713.1259
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Same as: C12967
            Therapeutic category: 2699
            ATC code: D10AD01 L01XF01
            Chemical structure group: DG00433
            Product (DG00433): D00094<JP/US> D01516<JP>
EFFICACY    Anti-ulcerative (skin), Retinoic acid receptor (RAR) agonist
COMMENT     Retinol derivative
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
INTERACTION  
DBLINKS     CAS: 40516-48-1
            PubChem: 7848579
            ChEBI: 32240
            LigandBox: D01516
            NIKKAJI: J561.974B
ATOM        52
            1   C2y C     8.4700  -22.8900
            2   C1z C     7.2100  -22.1900
            3   C2y C     8.4700  -24.3600
            4   C1x C     6.0200  -22.8900
            5   C1a C     7.9100  -21.0000
            6   C1a C     6.5100  -21.0000
            7   C1x C     7.2100  -25.0600
            8   C1a C     9.6600  -25.0600
            9   C1x C     6.0200  -24.3600
            10  C2b C     9.6600  -22.1900
            11  C2b C    10.8500  -22.8900
            12  C2c C    12.1100  -22.1900
            13  C2b C    13.3000  -22.8900
            14  C2b C    14.4900  -22.1900
            15  C2b C    15.6800  -22.8900
            16  C2c C    16.9400  -22.1900
            17  C2b C    18.1300  -22.8900
            18  C7a C    19.3200  -22.1900
            19  O7a O    20.5100  -22.8900
            20  O6a O    19.3200  -20.7900
            21  C8y C    21.7700  -22.1900
            22  C1a C    12.1100  -20.7900
            23  C1a C    16.9400  -20.7900
            24  C8y C    22.9600  -22.8900
            25  C8y C    22.9600  -20.0900
            26  C8y C    21.7700  -20.7900
            27  C8y C    24.1500  -20.7900
            28  C8y C    24.1500  -22.1900
            29  C1x C    25.4100  -22.8900
            30  C1x C    26.6000  -22.1900
            31  C1z C    26.6000  -20.7900
            32  O2x O    25.4100  -20.0900
            33  C1a C    20.5100  -20.0900
            34  C1a C    22.9600  -18.6900
            35  C1a C    22.9600  -24.2900
            36  C1b C    27.7900  -20.0900
            37  C1b C    28.9100  -20.7900
            38  C1b C    30.1700  -20.0900
            39  C1c C    31.3600  -20.7900
            40  C1b C    32.5500  -20.0900
            41  C1b C    33.8100  -20.7900
            42  C1b C    35.0000  -20.0900
            43  C1c C    36.1900  -20.7900
            44  C1b C    37.3800  -20.0900
            45  C1b C    38.6400  -20.7900
            46  C1a C    27.7900  -21.4900
            47  C1a C    31.3600  -22.1900
            48  C1a C    36.1900  -22.1900
            49  C1b C    39.8300  -20.0900
            50  C1c C    41.0200  -20.7900
            51  C1a C    42.2800  -20.0900
            52  C1a C    41.0200  -22.1900
BOND        54
            1    27  25 1
            2    25  26 2
            3    26  21 1
            4    12  13 2
            5     2   5 1
            6    13  14 1
            7     2   6 1
            8    14  15 2
            9     3   7 1
            10   27  28 2
            11   28  29 1
            12   29  30 1
            13   30  31 1
            14   31  32 1
            15   32  27 1
            16   15  16 1
            17   26  33 1
            18    3   8 1
            19   25  34 1
            20   16  17 2
            21   24  35 1
            22    4   9 1
            23   31  36 1
            24   17  18 1
            25   36  37 1
            26    7   9 1
            27   37  38 1
            28   18  19 1
            29   38  39 1
            30   39  40 1
            31   18  20 2
            32   40  41 1
            33    1  10 1
            34   41  42 1
            35   19  21 1
            36   42  43 1
            37    1   2 1
            38   43  44 1
            39   12  22 1
            40   44  45 1
            41   10  11 2
            42   31  46 1 #Up
            43   16  23 1
            44   39  47 1 #Up
            45    1   3 2
            46   43  48 1 #Up
            47   11  12 1
            48   45  49 1
            49    2   4 1
            50   49  50 1
            51   21  24 2
            52   50  51 1
            53   24  28 1
            54   50  52 1
///
ENTRY       D01517                      Drug
NAME        Ceftezole sodium (JAN);
            Celoslin (TN);
            Falomesin (TN)
FORMULA     C13H11N8O4S3. Na
EXACT_MASS  461.9963
MOL_WEIGHT  462.4624
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB12
            Chemical structure group: DG00556
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 41136-22-5
            PubChem: 7848580
            ChEBI: 31382
            LigandBox: D01517
            NIKKAJI: J66.409J
ATOM        29
            1   C1y C    28.9687  -14.5749
            2   N1y N    28.9687  -15.9706
            3   C2y C    30.1776  -16.6683
            4   C2y C    31.3863  -15.9706
            5   C1x C    31.3863  -14.5749
            6   S2x S    30.1776  -13.8770
            7   C1y C    27.5729  -14.5749
            8   C5x C    27.5729  -15.9706
            9   N1b N    26.3643  -13.8770
            10  C5a C    25.1554  -14.5749
            11  O5a O    25.1554  -15.9706
            12  O5x O    26.3643  -16.6683
            13  C1b C    23.9466  -13.8770
            14  C1b C    32.6135  -16.6795
            15  C6a C    30.1776  -18.0639
            16  O6a O    28.9519  -18.7716
            17  O6a O    31.3693  -18.7521 #-
            18  N4y N    22.7185  -14.5865
            19  S2a S    33.8271  -15.9790
            20  C8y C    35.0355  -16.6770
            21  N5x N    35.4593  -18.0051
            22  N5x N    36.8560  -18.0165
            23  C8x C    37.2984  -16.6917
            24  S2x S    36.1752  -15.8615
            25  C8x C    21.5669  -13.7756
            26  N5x N    20.4353  -14.6205
            27  N5x N    20.8890  -15.9579
            28  N5x N    22.3011  -15.9398
            29  Z   Na   32.8294  -18.6897 #+
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   18  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   18  28 1
///
ENTRY       D01518                      Drug
NAME        Alfacalcidol (JAN/INN);
            Alsiodol (TN)
FORMULA     C27H44O2
EXACT_MASS  400.3341
MOL_WEIGHT  400.6371
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3112
            ATC code: A11CC03
            Product: D01518<JP>
EFFICACY    Osteoporosis agent, Vitamin D receptor agonist
COMMENT     Active form of prodrug: Calcitriol [DR:D00129]
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 41294-56-8
            PubChem: 7848581
            ChEBI: 31186
            PDB-CCD: M9B
            LigandBox: D01518
            NIKKAJI: J9.282G
ATOM        29
            1   C1x C    22.3300  -24.5000
            2   C1x C    22.3300  -25.9000
            3   C2y C    23.5424  -26.6000
            4   C1y C    24.7549  -25.9000
            5   C1z C    24.7549  -24.5000
            6   C1x C    23.5424  -23.8000
            7   C1x C    26.0864  -26.3326
            8   C1x C    26.9093  -25.2000
            9   C1y C    26.0864  -24.0674
            10  C1a C    24.7549  -23.1000
            11  C2b C    23.5424  -27.9998
            12  C2b C    22.3132  -28.7097
            13  C2y C    22.3132  -30.1097
            14  C1x C    21.1176  -30.8000
            15  C1y C    21.1176  -32.2000
            16  C1x C    22.3300  -32.9000
            17  C1y C    23.5256  -32.2097
            18  C2y C    23.5256  -30.8097
            19  C2a C    24.7380  -30.1097
            20  O1a O    24.7297  -32.9048
            21  O1a O    19.9221  -32.8904
            22  C1c C    26.5175  -22.7406
            23  C1b C    27.9175  -22.7406
            24  C1a C    25.7035  -21.6200
            25  C1b C    28.6166  -21.5299
            26  C1b C    30.0166  -21.5299
            27  C1c C    30.7071  -20.3346
            28  C1a C    32.1295  -20.2655
            29  C1a C    29.9982  -19.1065
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   17  20 1 #Up
            23   15  21 1 #Down
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       D01519                      Drug
NAME        Ethyl piperidinoacetylaminobenzoate (JAN);
            Ethyl p-(2-piperidinoacetamido)benzoate;
            Nichicaine (TN);
            Sulcain (TN)
FORMULA     C16H22N2O3
EXACT_MASS  290.163
MOL_WEIGHT  290.3575
REMARK      Therapeutic category: 1219
            Product: D01519<JP>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 41653-21-8
            PubChem: 7848582
            ChEBI: 31576
            LigandBox: D01519
            NIKKAJI: J87.242C
ATOM        21
            1   C1x C    14.4832  -17.0470
            2   C1x C    14.4832  -15.6442
            3   C1x C    15.7009  -14.9428
            4   N1y N    16.9116  -15.6442
            5   C1x C    16.9116  -17.0470
            6   C1x C    15.7009  -17.7484
            7   C1b C    18.1177  -14.9498
            8   C5a C    19.3292  -15.6512
            9   N1b N    20.5407  -14.9569
            10  C8y C    21.7522  -15.6583
            11  C8x C    22.9654  -14.9598
            12  C8x C    24.1769  -15.6612
            13  C8y C    24.1752  -17.0611
            14  C8x C    22.9620  -17.7596
            15  C8x C    21.7505  -17.0582
            16  C7a C    25.3867  -17.7625
            17  O7a O    26.5982  -17.0683
            18  C1b C    27.8097  -17.7697
            19  C1a C    29.0212  -17.0752
            20  O5a O    19.3261  -17.0540
            21  O6a O    25.3836  -19.1653
BOND        22
            1     4   5 1
            2     5   6 1
            3     6   1 1
            4     4   7 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  10 1
            11    1   2 1
            12   13  16 1
            13    7   8 1
            14   16  17 1
            15    2   3 1
            16   17  18 1
            17    8   9 1
            18   18  19 1
            19    3   4 1
            20    8  20 2
            21    9  10 1
            22   16  21 2
///
ENTRY       D01520                      Drug
NAME        Levomepromazine hydrochloride (JAN/USAN);
            Nozinan (TN)
FORMULA     C19H24N2OS. HCl
EXACT_MASS  364.1376
MOL_WEIGHT  364.9326
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Therapeutic category: 1172
            ATC code: N05AA02
            Chemical structure group: DG00868
            Product (DG00868): D01520<JP> D02248<JP>
EFFICACY    Analgesic, Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1236-99-3
            PubChem: 7848583
            ChEBI: 31773
            LigandBox: D01520
            NIKKAJI: J349.699F
ATOM        24
            1   S2x S    22.4684  -23.2234
            2   N1y N    22.4684  -20.4199
            3   C8y C    23.6782  -21.1208
            4   C8y C    23.6723  -22.5226
            5   C8x C    24.8832  -23.2285
            6   C8x C    26.1001  -22.5330
            7   C8y C    26.1060  -21.1312
            8   C8x C    24.8951  -20.4252
            9   C8y C    21.2515  -22.5226
            10  C8y C    21.2515  -21.1208
            11  C8x C    20.0374  -20.4199
            12  C8x C    18.8236  -21.1208
            13  C8x C    18.8236  -22.5226
            14  C8x C    20.0374  -23.2234
            15  C1b C    22.4621  -19.0252
            16  C1c C    23.6728  -18.3243
            17  C1b C    23.6728  -16.9295
            18  N1c N    24.8834  -16.2286
            19  C1a C    24.8834  -14.8340
            20  C1a C    24.8871  -19.0243
            21  C1a C    26.0977  -16.9288
            22  O2a O    27.3240  -20.4348
            23  C1a C    28.5257  -21.1356
            24  X   Cl   32.5418  -20.6190
BOND        25
            1     3   2 1
            2     2  10 1
            3     9  10 2
            4    10  11 1
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14   9 1
            9     3   4 2
            10    2  15 1
            11    4   5 1
            12   15  16 1
            13    5   6 2
            14   16  17 1
            15    6   7 1
            16   17  18 1
            17    7   8 2
            18   18  19 1
            19    8   3 1
            20   16  20 1 #Up
            21   18  21 1
            22    9   1 1
            23    1   4 1
            24    7  22 1
            25   22  23 1
///
ENTRY       D01521                      Drug
NAME        Pipethanate hydrochloride (JAN);
            Glymor (TN)
FORMULA     C21H25NO3. HCl
EXACT_MASS  375.1601
MOL_WEIGHT  375.889
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Chemical structure group: DG01255
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 4544-15-4
            PubChem: 7848584
            ChEBI: 32008
            LigandBox: D01521
            NIKKAJI: J1.412.689I
ATOM        26
            1   X   Cl   47.1046  -21.5556
            2   C1x C    33.9477  -20.0859
            3   N1y N    35.1598  -20.7858
            4   C1b C    36.3720  -20.0859
            5   C1b C    37.5841  -20.7858
            6   O7a O    38.7962  -20.0859
            7   C7a C    40.0084  -20.7858
            8   C1d C    41.2205  -20.0859
            9   C8y C    42.4327  -20.7858
            10  C8x C    43.6449  -20.0859
            11  C1x C    32.7355  -20.7858
            12  C1x C    32.7355  -22.1855
            13  C1x C    33.9477  -22.8853
            14  C1x C    35.1598  -22.1855
            15  C8y C    41.2205  -18.6863
            16  C8x C    42.4368  -17.9841
            17  C8x C    42.4368  -16.5845
            18  C8x C    41.2245  -15.8846
            19  C8x C    40.0084  -16.5868
            20  C8x C    40.0084  -17.9864
            21  C8x C    42.4327  -22.1855
            22  C8x C    43.6449  -22.8853
            23  C8x C    44.8570  -22.1855
            24  C8x C    44.8570  -20.7858
            25  O1a O    42.4327  -19.3861
            26  O6a O    40.0084  -22.1852
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     2  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14   3 1
            14    8  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
            21    9  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  10 2
            26    8  25 1
            27    7  26 2
///
ENTRY       D01522                      Drug
NAME        Tiapride hydrochloride (JP18);
            Gramalil (TN)
FORMULA     C15H24N2O4S. HCl
EXACT_MASS  364.1224
MOL_WEIGHT  364.888
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      Therapeutic category: 1179
            ATC code: N05AL03
            Chemical structure group: DG00901
            Product (DG00901): D01522<JP>
EFFICACY    Antidyskinetic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 51012-33-0
            PubChem: 7848585
            ChEBI: 32220
            LigandBox: D01522
            NIKKAJI: J268.933B
ATOM        23
            1   S4a S    13.1600  -18.2700
            2   C1a C    11.9700  -18.9000
            3   O3c O    13.8600  -19.4600
            4   O3c O    12.5300  -17.0100
            5   C8y C    14.4200  -17.5700
            6   C8x C    14.4200  -16.1700
            7   C8x C    15.6800  -15.4700
            8   C8x C    15.6100  -18.2700
            9   C8y C    16.8700  -17.6400
            10  C8y C    16.8700  -16.2400
            11  O2a O    18.0600  -15.5400
            12  C5a C    18.0600  -18.3400
            13  N1b N    19.2500  -17.6400
            14  O5a O    18.0600  -19.7400
            15  C1a C    18.0600  -14.1400
            16  C1b C    20.4400  -18.3400
            17  C1b C    21.7000  -17.7100
            18  N1c N    22.8900  -18.4100
            19  C1b C    24.0800  -17.7100
            20  C1a C    25.3400  -18.4100
            21  C1b C    22.8900  -19.8100
            22  C1a C    24.0800  -20.5100
            23  X   Cl   25.3400  -14.7700
BOND        22
            1     9   8 2
            2     8   5 1
            3     1   5 1
            4     1   2 1
            5    12  14 2
            6     1   3 2
            7     9  10 1
            8    10  11 1
            9    11  15 1
            10   13  16 1
            11   16  17 1
            12   13  12 1
            13   17  18 1
            14   12   9 1
            15   18  19 1
            16    1   4 2
            17   19  20 1
            18    5   6 2
            19   18  21 1
            20    6   7 1
            21   21  22 1
            22    7  10 2
///
ENTRY       D01523                      Drug
NAME        Arbekacin sulfate (JP18);
            Habekacin (TN)
FORMULA     C22H44N6O10. H2SO4
EXACT_MASS  650.2793
MOL_WEIGHT  650.6974
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 6119
            ATC code: J01GB12
            Chemical structure group: DG00614
            Product (DG00614): D01523<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 104931-87-5
            PubChem: 7848586
            ChEBI: 31233
            LigandBox: D01523
ATOM        43
            1   O1d O    32.3166  -17.1850
            2   S4a S    33.7115  -17.1850
            3   O1d O    33.7745  -18.5798
            4   O1d O    35.1063  -17.1850
            5   O1d O    33.7745  -15.7902
            6   O2a O    24.0155  -13.9248
            7   C1y C    25.2255  -13.2121
            8   O2x O    26.4372  -13.9099
            9   C1y C    27.6402  -13.1972
            10  C1x C    27.6305  -11.7953
            11  C1x C    26.4178  -11.1063
            12  C1y C    25.2078  -11.8120
            13  C1b C    28.8600  -13.8931
            14  N1a N    28.8696  -15.2949
            15  N1a N    23.9859  -11.1266
            16  C1y C    24.0348  -15.3265
            17  C1y C    25.2588  -16.0079
            18  C1x C    25.2759  -17.4121
            19  C1y C    24.0723  -18.1290
            20  C1y C    22.8483  -17.4405
            21  C1y C    22.8276  -16.0425
            22  N1a N    26.4648  -15.2951
            23  N1b N    24.0899  -19.5307
            24  O1a O    21.6027  -15.3627
            25  O2a O    21.6431  -18.1620
            26  C1y C    20.4333  -18.8666
            27  C1y C    20.4422  -20.2677
            28  C1y C    19.2325  -20.9793
            29  C1y C    18.0208  -20.2829
            30  C1y C    18.0120  -18.8820
            31  O2x O    19.2147  -18.1773
            32  O1a O    21.6616  -20.9644
            33  O1a O    16.8102  -20.9950
            34  C1b C    16.7925  -18.1922
            35  N1a N    19.2413  -22.3812
            36  O1a O    15.5819  -18.8972
            37  C5a C    25.2962  -20.2265
            38  C1c C    26.5079  -19.5290
            39  C1b C    27.7125  -20.2265
            40  C1b C    28.9242  -19.5290
            41  N1a N    30.1358  -20.2265
            42  O5a O    25.2957  -21.6284
            43  O1a O    26.5079  -18.1271
BOND        44
            1     2   3 2
            2     2   4 1
            3     1   2 1
            4     2   5 2
            5     9  10 1
            6    17  22 1 #Up
            7    10  11 1
            8    19  23 1 #Up
            9    11  12 1
            10   21  24 1 #Up
            11   12   7 1
            12   20  25 1 #Down
            13   16   6 1 #Down
            14   26  25 1 #Down
            15    9  13 1 #Up
            16    7   6 1 #Down
            17   13  14 1
            18   12  15 1 #Down
            19   26  27 1
            20   27  28 1
            21   28  29 1
            22   29  30 1
            23   30  31 1
            24   31  26 1
            25   27  32 1 #Down
            26   29  33 1 #Down
            27   30  34 1 #Up
            28   28  35 1 #Up
            29    7   8 1
            30   34  36 1
            31    8   9 1
            32   23  37 1
            33   16  17 1
            34   37  38 1
            35   17  18 1
            36   38  39 1
            37   18  19 1
            38   39  40 1
            39   19  20 1
            40   40  41 1
            41   20  21 1
            42   37  42 2
            43   21  16 1
            44   38  43 1 #Up
///
ENTRY       D01524                      Drug
NAME        Alloclamide hydrochloride (JAN)
FORMULA     C16H23ClN2O2. HCl
EXACT_MASS  346.1215
MOL_WEIGHT  347.28
EFFICACY    Antitussive
DBLINKS     CAS: 5107-01-7
            PubChem: 7848587
            ChEBI: 31187
            LigandBox: D01524
            NIKKAJI: J388.839H
ATOM        22
            1   C8y C    18.4755  -16.3001
            2   C8x C    18.4755  -17.7015
            3   C8x C    17.2589  -18.4022
            4   C8y C    16.0494  -17.7015
            5   C8x C    16.0494  -16.3001
            6   C8y C    17.2589  -15.5994
            7   C5a C    19.6858  -15.5994
            8   N1b N    20.8961  -16.2929
            9   C1b C    22.1065  -15.5922
            10  C1b C    23.3168  -16.2860
            11  N1c N    24.5271  -15.5853
            12  C1b C    25.7374  -16.2788
            13  O5a O    19.6828  -14.1979
            14  C1b C    24.5240  -14.1838
            15  C1a C    25.7362  -13.4804
            16  C1a C    26.9489  -15.5742
            17  O2a O    17.2572  -14.1979
            18  C1b C    18.4701  -13.4957
            19  C2b C    18.4682  -12.0943
            20  C2a C    19.6811  -11.3920
            21  X   Cl   14.8354  -18.4014
            22  X   Cl   25.9786  -18.3348
BOND        21
            1     3   4 2
            2    10  11 1
            3     4   5 1
            4    11  12 1
            5     5   6 2
            6     7  13 2
            7     6   1 1
            8    11  14 1
            9    14  15 1
            10    1   7 1
            11   12  16 1
            12    6  17 1
            13    7   8 1
            14   17  18 1
            15    1   2 2
            16   18  19 1
            17    8   9 1
            18   19  20 2
            19    2   3 1
            20    4  21 1
            21    9  10 1
///
ENTRY       D01525                      Drug
NAME        Carbazochrome sodium sulfonate hydrate (JP18);
            Auzei (TN)
FORMULA     C10H11N4O5S. 3H2O. Na
EXACT_MASS  376.0665
MOL_WEIGHT  376.3187
CLASS       Blood modifier agent
             DG02016  Hemostatics
REMARK      Therapeutic category: 3321
            ATC code: B02BX02
            Chemical structure group: DG00173
            Product (DG00173): D01525<JP>
EFFICACY    Hemostatic, Vascular reinforcement
DBLINKS     PubChem: 7848588
            ChEBI: 31350
            LigandBox: D01525
            NIKKAJI: J11.234H
ATOM        24
            1   C5x C    29.2601  -16.5687
            2   C2y C    29.2601  -17.9688
            3   C2x C    30.4755  -18.6687
            4   C2x C    30.4755  -15.8687
            5   C2y C    31.6838  -16.5687
            6   C2y C    31.6779  -17.9722
            7   C1x C    33.0109  -18.4115
            8   C1y C    33.8404  -17.2794
            9   N1y N    33.0204  -16.1405
            10  C1a C    33.4586  -14.8108
            11  S4a S    35.2404  -17.2852
            12  O1d O    35.2281  -18.6828
            13  O1d O    35.2281  -15.8827
            14  O1d O    36.6351  -17.2828 #-
            15  N2b N    28.0480  -18.6692
            16  O5x O    28.0480  -15.8680
            17  N1b N    26.8352  -17.9700
            18  C5a C    25.6231  -18.6706
            19  N1a N    24.4102  -17.9711
            20  O5a O    25.6238  -20.0706
            21  Z   Na   38.3236  -17.2757 #+
            22  O0  O    38.9900  -19.5300
            23  O0  O    38.9900  -19.5300
            24  O0  O    38.9900  -19.5300
BOND        21
            1     5   4 2
            2     9  10 1
            3     4   1 1
            4     8  11 1
            5    11  12 2
            6    11  13 2
            7     1   2 1
            8    11  14 1
            9     2   3 1
            10    2  15 2
            11    3   6 2
            12    1  16 2
            13    5   6 1
            14   15  17 1
            15    6   7 1
            16   17  18 1
            17    7   8 1
            18   18  19 1
            19    8   9 1
            20   18  20 2
            21    9   5 1
BRACKET     1    36.8900  -20.3700   36.8900  -18.6900
            1    39.6900  -18.6900   39.6900  -20.3700
            1  3
  ORIGINAL  1   22
  REPEAT    1   23  24
///
ENTRY       D01526                      Drug
NAME        Sulfisomidine (JAN);
            Sulfaisodimidine;
            Sulfisomidine (TN)
FORMULA     C12H14N4O2S
EXACT_MASS  278.0837
MOL_WEIGHT  278.3302
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: J01EB01
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 515-64-0
            PubChem: 7848589
            ChEBI: 32166
            LigandBox: D01526
            NIKKAJI: J4.404K
ATOM        19
            1   C8x C    14.3500  -17.2200
            2   C8y C    14.3500  -18.6200
            3   C8x C    15.6100  -19.3200
            4   C8x C    16.8000  -18.6200
            5   C8y C    16.8000  -17.2200
            6   C8x C    15.6100  -16.5200
            7   S4a S    17.9900  -16.5200
            8   N1b N    19.2500  -17.2200
            9   O3c O    19.1800  -15.8200
            10  O3c O    16.8000  -15.8200
            11  C8y C    20.4400  -16.5200
            12  C8x C    21.6300  -17.2200
            13  C8y C    22.8200  -16.5200
            14  N5x N    22.8200  -15.1200
            15  C8y C    21.6300  -14.4200
            16  N5x N    20.4400  -15.1200
            17  C1a C    21.6300  -13.0200
            18  C1a C    24.0800  -17.2200
            19  N1a N    13.1600  -19.3200
BOND        20
            1     3   4 2
            2     7  10 2
            3     4   5 1
            4     8  11 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     1   2 2
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  11 1
            15    7   8 1
            16   15  17 1
            17    2   3 1
            18   13  18 1
            19    7   9 2
            20    2  19 1
///
ENTRY       D01527                      Drug
NAME        Epidihydrocholesterin (JAN);
            Dihydrin (TN)
FORMULA     C27H48O
EXACT_MASS  388.3705
MOL_WEIGHT  388.6694
REMARK      Same as: C12978
            Product (mixture): D04865<JP>
EFFICACY    Anti-inflammatory (topical, dental)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
DBLINKS     CAS: 516-95-0
            PubChem: 7848590
            ChEBI: 31542
            LigandBox: D01527
            NIKKAJI: J14.274C
ATOM        28
            1   C1x C    24.1661  -16.4497
            2   C1y C    24.1661  -17.8266
            3   C1x C    25.3615  -18.5151
            4   C1x C    25.3615  -15.7612
            5   C1z C    26.5498  -16.4497
            6   C1y C    26.5440  -17.8266
            7   C1x C    27.7335  -18.5203
            8   C1x C    28.9288  -17.8368
            9   C1y C    27.7452  -15.7664
            10  C1y C    28.9288  -16.4629
            11  C1x C    28.8813  -13.7162
            12  C1x C    27.6865  -14.3931
            13  C1z C    30.0652  -14.4125
            14  C1y C    30.1185  -15.7818
            15  C1x C    32.4900  -15.7405
            16  C1y C    31.3292  -13.7424
            17  C1x C    32.5040  -14.4427
            18  C1b C    32.5422  -11.7074
            19  C1c C    31.3482  -12.3746
            20  C1b C    33.7170  -12.4079
            21  C1b C    34.9105  -11.7464
            22  C1c C    36.0800  -12.4494
            23  C1a C    36.0506  -13.8065
            24  C1a C    37.2700  -11.7963
            25  C1a C    30.1656  -11.6697
            26  C1a C    26.5375  -15.0728
            27  O1a O    22.9740  -18.5158
            28  C1a C    30.0558  -13.0352
BOND        31
            1    16  13 1
            2    14  15 1
            3     6   7 1
            4     7   8 1
            5     8  10 1
            6     9   5 1
            7    16  17 1
            8    20  18 1
            9    18  19 1
            10   19  16 1
            11    5   4 1
            12    4   1 1
            13   22  21 1
            14   21  20 1
            15    1   2 1
            16    9  10 1
            17   22  23 1
            18   24  22 1
            19   10  14 1
            20   19  25 1 #Down
            21   13  11 1
            22   11  12 1
            23   12   9 1
            24    2   3 1
            25    3   6 1
            26    5  26 1 #Up
            27    5   6 1
            28   13  14 1
            29    2  27 1 #Down
            30   15  17 1
            31   13  28 1 #Up
///
ENTRY       D01528                      Drug
NAME        Cefroxadine (USAN);
            Cefthan-DS (TN)
FORMULA     C16H19N3O5S
EXACT_MASS  365.1045
MOL_WEIGHT  365.4042
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C12979
            ATC code: J01DB11
            Chemical structure group: DG00555
            Product (DG00555): D05026<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 51762-05-1
            PubChem: 7848591
            ChEBI: 31379
            LigandBox: D01528
            NIKKAJI: J3.191G
ATOM        25
            1   C1y C    29.5869  -14.8856
            2   N1y N    29.5869  -16.2841
            3   C2y C    30.7981  -16.9832
            4   C2y C    32.0093  -16.2841
            5   C1x C    32.0093  -14.8856
            6   S2x S    30.7981  -14.1863
            7   C1y C    28.1883  -14.8856
            8   C5x C    28.1883  -16.2841
            9   N1b N    26.9774  -14.1863
            10  C5a C    25.7660  -14.8856
            11  O5a O    25.7660  -16.2841
            12  O5x O    26.9774  -16.9832
            13  C1c C    24.5549  -14.1863
            14  O2a O    33.2391  -16.9943
            15  C6a C    30.7981  -18.3815
            16  O6a O    29.5701  -19.0907
            17  O6a O    31.9923  -19.0712
            18  C2y C    23.3242  -14.8972
            19  C1x C    22.1144  -14.1987
            20  C2x C    20.9048  -14.8972
            21  C2x C    20.9048  -16.2938
            22  C1x C    22.1144  -16.9924
            23  C2x C    23.3242  -16.2938
            24  N1a N    24.5549  -12.7831
            25  C1a C    34.4529  -16.2937
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up
            27   14  25 1
///
ENTRY       D01529                      Drug
NAME        Gefarnate (JP18/INN);
            Gefanil (TN)
FORMULA     C27H44O2
EXACT_MASS  400.3341
MOL_WEIGHT  400.6371
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      ATC code: A02BX07
EFFICACY    Anti-ulcerative, Mucosal protectant
INTERACTION  
DBLINKS     CAS: 51-77-4
            PubChem: 7848592
            ChEBI: 31646
            LigandBox: D01529
            NIKKAJI: J1.364A
ATOM        29
            1   C2c C    19.6197  -11.6200
            2   C2b C    20.8322  -12.3200
            3   C1b C    22.0446  -11.6200
            4   C1b C    23.2570  -12.3200
            5   C2c C    24.4695  -11.6200
            6   C2b C    25.6819  -12.3200
            7   C1b C    26.8944  -11.6200
            8   O7a O    28.1068  -12.3200
            9   C7a C    29.3192  -11.6200
            10  C1b C    30.5317  -12.3200
            11  C1b C    31.7441  -11.6200
            12  C2b C    32.9565  -12.3200
            13  C2c C    34.1690  -11.6200
            14  C1b C    35.3814  -12.3200
            15  C1b C    36.5938  -11.6200
            16  C2b C    37.8063  -12.3200
            17  C2c C    39.0187  -11.6200
            18  C1a C    40.2311  -12.3200
            19  O6a O    29.3192  -10.2200
            20  C1a C    24.4695  -10.2203
            21  C1a C    19.6197  -10.2201
            22  C1a C    18.3926  -12.3286
            23  C1a C    34.1690  -10.2200
            24  C1a C    39.0187  -10.2203
            25  C1b C    30.5317  -12.3200
            26  C1b C    31.7441  -11.6200
            27  C2b C    32.9565  -12.3200
            28  C2c C    34.1690  -11.6200
            29  C1a C    34.1690  -10.2200
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9    14  15 1
            10   15  16 1
            11   16  17 2
            12   17  18 1
            13    9  19 2
            14    5  20 1
            15    1  21 1
            16    1  22 1
            17   17  24 1
            18    9  10 1
            19   10  11 1
            20   11  12 1
            21   12  13 2
            22   13  23 1
            23   13  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   28  14 1
BRACKET     1    30.3800  -13.5800   30.3800   -9.3100
            1    34.5800   -9.3100   34.5800  -13.5800
            1  2
  ORIGINAL  1   10  11  12  13  23
  REPEAT    1   25  26  27  28  29
///
ENTRY       D01530                      Drug
NAME        Tocopherol nicotinate (JP18);
            dl-alpha-Tocopherol nicotinate;
            Juvela nicotinate (TN)
FORMULA     C35H53NO3
EXACT_MASS  535.4025
MOL_WEIGHT  535.8002
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Same as: C12981
            Therapeutic category: 2190
            ATC code: A11HA03
            Chemical structure group: DG00129
            Product (DG00129): D01530<JP> D01735<JP>
EFFICACY    Microcirculation sysutem activator, Supplement (vitamin E)
DBLINKS     CAS: 51898-34-1
            PubChem: 7848593
            ChEBI: 32239
            LigandBox: D01530
            NIKKAJI: J299.341D
ATOM        39
            1   C8y C    17.7100  -30.3800
            2   C8y C    17.7100  -28.9800
            3   C8y C    18.9700  -28.2800
            4   C8y C    18.9700  -31.0800
            5   C8y C    20.1600  -30.3800
            6   C8y C    20.1600  -28.9800
            7   C1x C    21.3500  -28.2800
            8   C1x C    22.6100  -28.9800
            9   C1z C    22.6100  -30.3800
            10  O2x O    21.3500  -31.0800
            11  C1a C    18.9700  -32.4800
            12  C1a C    18.9700  -26.8800
            13  O7a O    16.5200  -28.2800
            14  C7a C    15.3300  -28.9800
            15  C8y C    14.0000  -28.2800
            16  C1b C    23.8000  -31.0800
            17  C1b C    24.9900  -30.3800
            18  C1b C    26.1800  -31.0800
            19  C1c C    27.4400  -30.3800
            20  C1b C    28.6300  -31.0800
            21  C1b C    29.8200  -30.3800
            22  C1b C    31.0800  -31.0800
            23  C1c C    32.2700  -30.3800
            24  C1b C    33.4600  -31.0800
            25  C1b C    34.7200  -30.3800
            26  C1b C    35.9100  -31.0800
            27  C1c C    37.1000  -30.3800
            28  C1a C    38.2900  -31.0800
            29  C1a C    27.4400  -28.9800
            30  C1a C    32.2700  -28.9800
            31  C1a C    37.1000  -28.9800
            32  C8x C    12.8100  -28.9800
            33  C8x C    11.6200  -28.2800
            34  C8x C    11.6200  -26.8800
            35  N5x N    12.8100  -26.1800
            36  C8x C    14.0000  -26.8800
            37  C1a C    16.5200  -31.0800
            38  O6a O    15.3300  -30.3800
            39  C1a C    22.6100  -31.7800
BOND        41
            1     7   8 1
            2    18  19 1
            3     8   9 1
            4    19  20 1
            5     9  10 1
            6    20  21 1
            7    10   5 1
            8    21  22 1
            9    22  23 1
            10    4  11 1
            11   23  24 1
            12    1  37 1
            13   24  25 1
            14    1   2 2
            15   25  26 1
            16    3  12 1
            17   26  27 1
            18    2   3 1
            19   27  28 1
            20    2  13 1
            21   19  29 1 #Down
            22    3   6 2
            23   23  30 1 #Down
            24   13  14 1
            25   27  31 1
            26    5   4 2
            27   14  15 1
            28    4   1 1
            29    9  16 1 #Up
            30    5   6 1
            31   16  17 1
            32   15  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  15 1
            38    6   7 1
            39   17  18 1
            40   14  38 2
            41    9  39 1
///
ENTRY       D01531                      Drug
NAME        Pipemidic acid hydrate (JP18);
            Karunomazin (TN)
FORMULA     C14H17N5O3. 3H2O
EXACT_MASS  357.1648
MOL_WEIGHT  357.3623
CLASS       Antibacterial
             DG01550  Quinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Therapeutic category: 6241
            ATC code: J01MB04
            Chemical structure group: DG00631
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 72571-82-5
            PubChem: 7848594
            ChEBI: 32005
            LigandBox: D01531
            NIKKAJI: J2.210.676G
ATOM        25
            1   N5x N    19.7420  -18.1466
            2   C8y C    19.7420  -19.5478
            3   N5x N    20.9525  -20.2450
            4   C8x C    20.9525  -17.4423
            5   C8y C    22.1629  -18.1466
            6   C8y C    22.1570  -19.5478
            7   N4y N    23.3685  -20.2503
            8   C8x C    24.5860  -19.5582
            9   C8y C    24.5921  -18.1569
            10  C8y C    23.3805  -17.4476
            11  O5x O    23.3864  -16.0461
            12  C6a C    25.8095  -17.4579
            13  O6a O    27.0211  -18.1672
            14  O6a O    25.8156  -16.0564
            15  N1y N    18.5279  -20.2457
            16  C1b C    23.3626  -21.6446
            17  C1a C    22.1521  -22.3365
            18  C1x C    17.3193  -19.5396
            19  C1x C    16.1051  -20.2372
            20  N1x N    16.1024  -21.6377
            21  C1x C    17.3137  -22.3404
            22  C1x C    18.5279  -21.6426
            23  O0  O    31.7128  -19.3648
            24  O0  O    31.7128  -19.3648
            25  O0  O    31.7128  -19.3648
BOND        24
            1     9  12 1
            2    12  13 1
            3     1   2 1
            4    12  14 2
            5     2   3 2
            6     2  15 1
            7     3   6 1
            8     7  16 1
            9     5   4 1
            10   16  17 1
            11    5   6 2
            12    6   7 1
            13    7   8 1
            14    8   9 2
            15    9  10 1
            16   15  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  15 1
            22   10   5 1
            23    4   1 2
            24   10  11 2
BRACKET     1    29.8900  -20.4400   29.8900  -18.3400
            1    32.3400  -18.3400   32.3400  -20.4400
            1  3
  ORIGINAL  1   23
  REPEAT    1   24  25
///
ENTRY       D01532                      Drug
NAME        Bevonium methylsulfate (JAN);
            Bevonium metilsulfate (INN);
            Bevonium methyl sulfate
FORMULA     C22H28NO3. CH3SO4
EXACT_MASS  465.1821
MOL_WEIGHT  465.5597
REMARK      ATC code: A03AB13
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 5205-82-3
            PubChem: 7848595
            ChEBI: 31283
            LigandBox: D01532
            NIKKAJI: J244.007E
ATOM        32
            1   C8x C    19.8890  -18.4372
            2   C8x C    19.8890  -19.8393
            3   C8x C    21.1062  -20.5404
            4   C8x C    22.3162  -19.8393
            5   C8y C    22.3162  -18.4372
            6   C8x C    21.1062  -17.7363
            7   C1d C    23.5310  -17.7373
            8   C8y C    24.7447  -18.4391
            9   C7a C    23.5320  -16.3352
            10  C8x C    24.7381  -19.8391
            11  C8x C    25.9518  -20.5412
            12  C8x C    27.1664  -19.8410
            13  C8x C    27.1674  -18.4389
            14  C8x C    25.9538  -17.7371
            15  O7a O    24.7467  -15.6351
            16  O6a O    22.3184  -15.6333
            17  C1b C    24.7478  -14.2330
            18  C1y C    25.9625  -13.5329
            19  N2y N    27.1708  -14.2381 #+
            20  C1x C    28.3855  -13.5380
            21  C1x C    28.3866  -12.1359
            22  C1x C    27.1730  -11.4342
            23  C1x C    25.9583  -12.1341
            24  C1a C    25.9505  -14.9253
            25  C1a C    28.3793  -14.9322
            26  O1a O    22.3185  -17.0373
            27  S4a S    32.9136  -18.6860
            28  O1d O    32.9136  -17.2842
            29  O1d O    32.9136  -20.0877
            30  O2a O    31.5118  -18.6860
            31  O1d O    34.3152  -18.6860 #-
            32  C1a C    30.8311  -17.5066
BOND        33
            1     5   7 1
            2     9  15 1
            3     9  16 2
            4     7   8 1
            5    15  17 1
            6     1   2 2
            7    17  18 1
            8     7   9 1
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   22  23 1
            18   23  18 1
            19    6   1 1
            20   19  24 1
            21    8  10 2
            22   19  25 1
            23   10  11 1
            24   11  12 2
            25   12  13 1
            26   13  14 2
            27   14   8 1
            28    7  26 1
            29   27  28 2
            30   27  29 2
            31   27  30 1
            32   27  31 1
            33   30  32 1
///
ENTRY       D01533                      Drug
NAME        Mestanolone (JAN/INN);
            Mesanolon (TN)
FORMULA     C20H32O2
EXACT_MASS  304.2402
MOL_WEIGHT  304.4669
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
EFFICACY    Anabolic
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 521-11-9
            PubChem: 7848596
            ChEBI: 31825
            LigandBox: D01533
            NIKKAJI: J5.180B
ATOM        22
            1   C1x C    28.5717  -17.9873
            2   C5x C    28.5717  -19.3462
            3   C1x C    29.7514  -20.0257
            4   C1x C    29.7514  -17.3078
            5   C1z C    30.9242  -17.9873
            6   C1y C    30.9185  -19.3462
            7   C1x C    32.0925  -20.0307
            8   C1x C    33.2722  -19.3562
            9   C1y C    32.1040  -17.3129
            10  C1y C    33.2722  -18.0001
            11  C1x C    33.2944  -15.2895
            12  C1x C    32.1152  -15.9574
            13  C1z C    34.4628  -15.9766
            14  C1y C    34.4464  -17.3279
            15  C1x C    36.7868  -17.3564
            16  C1x C    36.8032  -16.0050
            17  C1z C    35.6412  -15.3153
            18  O1a O    35.6575  -13.6783
            19  C1a C    34.4536  -14.6174
            20  C1a C    30.9120  -16.6283
            21  C1a C    36.8147  -14.6242
            22  O5x O    27.3951  -20.0263
BOND        25
            1    11  12 1
            2    12   9 1
            3     2   3 1
            4     3   6 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8    13  14 1
            9    15  16 1
            10   16  17 1
            11   17  13 1
            12   14  15 1
            13    8  10 1
            14   17  18 1 #Up
            15    9   5 1
            16   13  19 1 #Up
            17    5   4 1
            18    4   1 1
            19    5  20 1 #Up
            20    1   2 1
            21    9  10 1
            22   10  14 1
            23   17  21 1 #Down
            24   13  11 1
            25    2  22 2
///
ENTRY       D01534                      Drug
NAME        Dromostanolone propionate (USAN);
            Drostanolone propionate (JAN);
            Drolban (TN);
            Masteron (TN)
FORMULA     C23H36O3
EXACT_MASS  360.2664
MOL_WEIGHT  360.5301
EFFICACY    Antineoplastic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 521-12-0
            PubChem: 7848597
            ChEBI: 31523
            LigandBox: D01534
            NIKKAJI: J6.610I
ATOM        26
            1   C1y C    25.3301  -17.1013
            2   C5x C    25.3301  -18.4734
            3   C1x C    26.5212  -19.1595
            4   C1x C    26.5212  -16.4152
            5   C1z C    27.7054  -17.1013
            6   C1y C    27.6996  -18.4734
            7   C1x C    28.8849  -19.1645
            8   C1x C    30.0761  -18.4836
            9   C1y C    28.8966  -16.4202
            10  C1y C    30.0761  -17.1143
            11  C1x C    30.0986  -14.3772
            12  C1x C    28.9079  -15.0518
            13  C1z C    31.2783  -15.0713
            14  C1y C    31.2617  -16.4355
            15  C1x C    33.6949  -16.4641
            16  C1x C    33.6414  -15.0999
            17  C1y C    32.4682  -14.4033
            18  C1a C    31.2690  -13.6986
            19  C1a C    27.6931  -15.7292
            20  C1a C    24.1420  -16.4145
            21  O5x O    24.1420  -19.1600
            22  O7a O    32.4846  -13.0313
            23  C7a C    33.6813  -12.3597
            24  C1b C    34.8612  -13.0601
            25  O6a O    33.6980  -10.9876
            26  C1a C    36.0577  -12.3885
BOND        29
            1     5   6 1
            2     6   7 1
            3     7   8 1
            4    13  14 1
            5    15  16 1
            6    16  17 1
            7    17  13 1
            8    14  15 1
            9     8  10 1
            10   13  18 1 #Up
            11    9   5 1
            12    5  19 1 #Up
            13    5   4 1
            14    1  20 1 #Down
            15    4   1 1
            16    2  21 2
            17   17  22 1 #Up
            18    1   2 1
            19   22  23 1
            20    9  10 1
            21   23  24 1
            22   10  14 1
            23   23  25 2
            24   13  11 1
            25   24  26 1
            26   11  12 1
            27   12   9 1
            28    2   3 1
            29    3   6 1
///
ENTRY       D01535                      Drug
NAME        Sizofiran (JAN/INN);
            Sonifilan (TN)
FORMULA     (C24H40O20)n
SOURCE      Schizophyllum commune [TAX:5334]
EFFICACY    Antineoplastic
DBLINKS     CAS: 9050-67-3
            PubChem: 7848598
            ChEBI: 50653
            NIKKAJI: J356.751F
ATOM        46
            1   C1b C    25.6526  -16.2770
            2   C1y C    27.9946  -18.9785
            3   C1y C    29.1609  -18.3024
            4   O2a O    27.9946  -21.3463
            5   C1y C    26.8228  -18.3024
            6   C1y C    29.1609  -16.9559
            7   O1a O    30.3272  -18.9785
            8   C1y C    26.3439  -22.0225
            9   C1y C    26.8228  -16.9559
            10  O1a O    25.6565  -18.9785
            11  O2a O    30.3272  -16.2855
            12  O2x O    27.9946  -16.2855
            13  O2x O    25.1832  -21.3463
            14  C1y C    26.3439  -23.3689
            15  C1y C    30.3272  -14.4544
            16  C1y C    24.0114  -22.0225
            17  C1y C    25.1832  -24.0451
            18  O1a O    27.5157  -24.0451
            19  C1y C    29.1554  -13.7783
            20  C1y C    31.4879  -13.7783
            21  C1y C    24.0114  -23.3689
            22  C1b C    22.8451  -21.3463
            23  O1a O    25.1832  -25.3915
            24  C1y C    29.1554  -12.4317
            25  O1a O    27.9891  -14.4544
            26  C1x C    31.4879  -12.4317
            27  O1a O    32.6540  -14.4544
            28  O1a O    22.8451  -24.0451
            29  O1a O    21.6788  -22.0225
            30  O2x O    30.3272  -11.7557
            31  C1b C    27.9891  -11.7557
            32  Z   *    35.7225  -10.6357
            33  O1a O    26.8171  -12.4317
            34  O2a O    25.5854  -14.9291
            35  C1y C    24.4194  -14.2526
            36  O2x O    24.4261  -12.9119
            37  C1y C    23.2602  -12.2354
            38  C1y C    22.0913  -12.9071
            39  C1y C    22.0885  -14.2551
            40  C1y C    23.2545  -14.9313
            41  C1b C    23.2630  -10.8875
            42  O1a O    24.4317  -10.2159
            43  O1a O    20.9254  -12.2307
            44  O1a O    20.9198  -14.9266
            45  O1a O    23.2558  -16.2793
            46  Z   *    18.2070  -25.4278
BOND        49
            1    13  16 1
            2    14  17 1
            3    14  18 1 #Down
            4    15  19 1
            5    15  20 1
            6    16  21 1
            7    16  22 1 #Up
            8    17  23 1 #Up
            9    19  24 1
            10   19  25 1 #Down
            11   20  26 1
            12   20  27 1 #Down
            13   21  28 1 #Down
            14   22  29 1
            15   24  30 1
            16   24  31 1 #Up
            17   26  32 1
            18   31  33 1
            19    9  12 1
            20   17  21 1
            21   26  30 1
            22    9   1 1 #Up
            23    1  34 1
            24    2   3 1
            25   35  34 1 #Up
            26    2   4 1 #Up
            27    2   5 1
            28    3   6 1
            29    3   7 1 #Down
            30    8   4 1 #Up
            31   35  36 1
            32   36  37 1
            33   37  38 1
            34   38  39 1
            35   39  40 1
            36   40  35 1
            37    5   9 1
            38   37  41 1 #Up
            39    5  10 1 #Down
            40   41  42 1
            41    6  11 1 #Up
            42   38  43 1 #Down
            43    6  12 1
            44   39  44 1 #Up
            45    8  13 1
            46   40  45 1 #Down
            47    8  14 1
            48   23  46 1
            49   15  11 1 #Up
BRACKET     1    19.3200  -26.3900   19.3200   -9.1000
            1    34.2300   -9.1000   34.2300  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  33
            1   34  35  36  37  38  39  40  41  42  43  44  45
  REPEAT    1 
///
ENTRY       D01536                      Drug
NAME        Hypromellose phthtalate (JP18/NF);
            Hydroxypropylmethylcellulose phthalate;
            HP 55
FORMULA     (C36H44O18)n
REMARK      ATC code: S01KA02
            Chemical structure group: DG01148
EFFICACY    Pharmaceutic aid (coating agent)
DBLINKS     CAS: 9050-31-1
            PubChem: 7848599
            ChEBI: 31678
ATOM        56
            1   C1y C    31.7800  -10.2200
            2   C1y C    31.7800  -11.6200
            3   C1y C    32.9924  -12.3200
            4   C1y C    34.2049  -11.6200
            5   C1x C    34.2049  -10.2200
            6   O2x O    32.9924   -9.5200
            7   C1b C    30.5676   -9.5200
            8   O2a O    32.9924  -14.1398
            9   O2a O    30.3576  -12.3200
            10  O7a O    35.4360  -12.3310
            11  Z   *    41.5960   -8.1090
            12  C1y C    28.5152  -12.6000
            13  O2x O    27.2840  -11.8890
            14  C1y C    26.0715  -12.5888
            15  C1y C    26.0713  -13.9888
            16  C1y C    27.3024  -14.6998
            17  C1y C    28.5150  -14.0000
            18  O2a O    29.3721  -10.2104
            19  C1d C    28.1847   -9.5249
            20  O1a O    26.9723   -8.8249
            21  C1a C    27.4935  -10.7227
            22  C1a C    28.8929   -8.2979
            23  C1b C    24.8408  -11.8776
            24  O7a O    27.3022  -16.1000
            25  O2a O    29.7084  -14.6895
            26  C7a C    28.5129  -16.7992
            27  O6a O    29.7078  -16.1094
            28  C8y C    28.5128  -18.1998
            29  C8y C    27.2832  -18.9098
            30  C8x C    27.2833  -20.3098
            31  C8x C    28.4958  -21.0097
            32  C8x C    29.7253  -20.2998
            33  C8x C    29.7253  -18.8998
            34  C6a C    26.0793  -18.2146
            35  O6a O    24.8962  -18.8976
            36  O6a O    26.0790  -16.8003
            37  C7a C    36.6411  -11.6352
            38  C8y C    37.8236  -12.3180
            39  O6a O    36.6415  -10.2204
            40  C1a C    30.8951  -14.0047
            41  C1a C    34.1880  -14.8302
            42  C8y C    37.8236  -13.7198
            43  C8x C    39.0360  -14.4198
            44  C8x C    40.2484  -13.7198
            45  C8x C    40.2485  -12.3180
            46  C8x C    39.0360  -11.6180
            47  C6a C    36.5935  -14.4302
            48  O6a O    36.5937  -15.8199
            49  O6a O    35.3891  -13.7349
            50  O2a O    23.6254  -12.5785
            51  C1d C    22.4485  -11.8984
            52  O1a O    21.2361  -11.1984
            53  C1a C    23.1533  -10.6781
            54  C1a C    21.7531  -13.1025
            55  O1a O    24.8305  -14.7051
            56  Z   *    18.8707  -14.7121
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1
            12   12   9 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19    7  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   14  23 1 #Up
            25   16  24 1 #Up
            26   17  25 1 #Down
            27   24  26 1
            28   26  27 2
            29   26  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   29  34 1
            37   34  35 1
            38   34  36 2
            39   10  37 1
            40   37  38 1
            41   37  39 2
            42   25  40 1
            43    8  41 1
            44   38  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   38  46 1
            50   42  47 1
            51   47  48 2
            52   47  49 1
            53   23  50 1
            54   50  51 1
            55   51  52 1
            56   51  53 1
            57   51  54 1
            58   15  55 1 #Down
            59   55  56 1
BRACKET     1    20.0200  -21.2100   20.0200   -7.6300
            1    40.3900   -7.6300   40.3900  -21.2100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12  13  14  15  16  17
            1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55
  REPEAT    1 
///
ENTRY       D01537                      Drug
NAME        Xaliproden hydrochloride (JAN);
            SR 57746A
FORMULA     C24H22F3N. HCl
EXACT_MASS  417.1471
MOL_WEIGHT  417.8943
REMARK      ATC code: N07XX03
            Chemical structure group: DG01008
EFFICACY    Nootropic, Serotonin 5-HT1A receptor agonist
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 90494-79-4
            PubChem: 7848600
            ChEBI: 32302
            LigandBox: D01537
            NIKKAJI: J571.275K
ATOM        29
            1   C8x C    17.4881  -21.4860
            2   C8x C    17.4881  -22.8903
            3   C8x C    18.7080  -23.5961
            4   C8x C    18.7080  -20.7873
            5   C8y C    19.9210  -21.4860
            6   C8y C    19.9151  -22.8903
            7   C8x C    21.1291  -23.6012
            8   C8x C    22.3492  -22.9007
            9   C8y C    22.3553  -21.4963
            10  C8x C    21.1411  -20.7926
            11  C1b C    23.5683  -20.8029
            12  C1b C    24.7823  -21.5066
            13  N1y N    26.0025  -20.8132
            14  C1x C    27.2167  -21.5169
            15  C1x C    25.9384  -19.4160
            16  C1x C    27.2214  -18.7224
            17  C2y C    28.4286  -19.4261
            18  C2x C    28.4227  -20.8234
            19  C8y C    29.6416  -18.7327
            20  C8x C    30.8421  -19.4346
            21  C8x C    32.0553  -18.7410
            22  C8x C    32.0612  -17.3438
            23  C8y C    30.8540  -16.6400
            24  C8x C    29.6410  -17.3336
            25  C1d C    30.8599  -15.2428
            26  X   F    32.2512  -15.2406
            27  X   F    29.4567  -15.2406
            28  X   F    30.8780  -13.8457
            29  X   Cl   30.8540  -22.0223
BOND        31
            1     4   1 1
            2    14  18 1
            3     5   6 1
            4    13  15 1
            5    15  16 1
            6     6   7 1
            7    16  17 1
            8     7   8 2
            9    17  18 2
            10    8   9 1
            11   17  19 1
            12    9  10 2
            13   10   5 1
            14    9  11 1
            15    1   2 2
            16   11  12 1
            17   19  20 2
            18   20  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  19 1
            23    2   3 1
            24   23  25 1
            25    3   6 2
            26   25  26 1
            27   12  13 1
            28   25  27 1
            29    5   4 2
            30   25  28 1
            31   13  14 1
///
ENTRY       D01538                      Drug
NAME        Valethamate bromide (JAN);
            Shinmetane (TN)
FORMULA     C19H32NO2. Br
EXACT_MASS  385.1616
MOL_WEIGHT  386.3669
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AX14
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 90-22-2
            PubChem: 7848601
            ChEBI: 32288
            LigandBox: D01538
            NIKKAJI: J215.261D
ATOM        23
            1   X   Br   14.8400  -22.4000 #-
            2   C1a C    11.4800  -21.0000
            3   C1b C    12.6924  -20.3000
            4   N1d N    13.9049  -21.0000 #+
            5   C1b C    15.1173  -20.3000
            6   C1b C    16.3297  -21.0000
            7   O7a O    17.5422  -20.3000
            8   C7a C    18.7546  -21.0000
            9   C1c C    19.9670  -20.3000
            10  C8y C    21.1795  -21.0000
            11  C8x C    22.3919  -20.3000
            12  C8x C    23.6044  -21.0000
            13  C8x C    21.1795  -22.4000
            14  C8x C    22.3919  -23.1000
            15  C8x C    23.6044  -22.4000
            16  C1c C    19.9670  -18.9001
            17  C1a C    18.7418  -18.1926
            18  C1b C    21.1667  -18.2074
            19  C1a C    21.1669  -16.8003
            20  O6a O    18.7546  -22.4000
            21  C1b C    13.9049  -22.4000
            22  C1a C    12.6925  -23.1000
            23  C1a C    13.9049  -19.6000
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   10  13 1
            12   13  14 2
            13   14  15 1
            14   15  12 2
            15    9  16 1
            16   16  17 1
            17   16  18 1
            18   18  19 1
            19    8  20 2
            20    4  21 1
            21   21  22 1
            22    4  23 1
///
ENTRY       D01539                      Drug
NAME        Laureth 4 (USAN);
            Laureth 9 (USAN);
            Thesit;
            Brij 30 (TN)
FORMULA     C12H26O(C2H4O)n
EFFICACY    Contraceptive, Spermaticide, Pharmaceutic aid (surfactant)
COMMENT     Laureth 4: average n=4
            Laureth 9: average n=9
DBLINKS     CAS: 9002-92-0
            PubChem: 7848602
            LigandBox: D01539
ATOM        16
            1   C1a C    23.0096  -17.3943
            2   C1b C    24.1977  -16.7064
            3   C1b C    25.3858  -17.3943
            4   C1b C    26.5740  -16.7064
            5   C1b C    27.7621  -17.3943
            6   C1b C    28.9503  -16.7064
            7   C1b C    30.1383  -17.3943
            8   C1b C    31.3265  -16.7064
            9   C1b C    32.5147  -17.3943
            10  C1b C    33.7028  -16.7064
            11  C1b C    34.8909  -17.3943
            12  C1b C    36.0790  -16.7064
            13  O2a O    37.3677  -17.4479
            14  C1b C    38.6530  -16.7028
            15  C1b C    39.9115  -17.4260
            16  O1a O    41.1866  -16.6864
BOND        15
            1     8   9 1
            2     4   5 1
            3     9  10 1
            4     2   3 1
            5    10  11 1
            6     5   6 1
            7    11  12 1
            8     1   2 1
            9     6   7 1
            10    3   4 1
            11    7   8 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
BRACKET     1    36.8900  -18.3400   36.8900  -16.4500
            1    39.9700  -16.4500   39.9700  -18.3400
            1  n
  ORIGINAL  1   13  14  15
  REPEAT    1 
///
ENTRY       D01540                      Drug
NAME        Dimeticone (JAN/INN);
            Dimethicone (NF);
            Dimethylpolysiloxane;
            Sentry dimethicone (TN)
FORMULA     C4H12Si(C2H6OSi)n
REMARK      Therapeutic category: 2318
            ATC code: P03AX05
            Product: D01540<JP>
EFFICACY    Antiflatulent, Lubricant, Hydrophobing
DBLINKS     CAS: 9006-65-9
            PubChem: 7848603
            ChEBI: 31498
            NIKKAJI: J2.214.716A
ATOM        9
            1   Z   Si   27.7200  -15.3300
            2   O2a O    29.1200  -15.3300
            3   C1a C    27.7200  -13.9300
            4   C1a C    27.7200  -16.7300
            5   Z   Si   24.9200  -15.3300
            6   C1a C    31.2900  -15.3300
            7   C1a C    23.5200  -15.3300
            8   C1a C    24.9200  -13.9300
            9   C1a C    24.9200  -16.7300
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     5   7 1
            7     5   8 1
            8     5   9 1
BRACKET     1    27.0900  -17.3600   27.0900  -13.2300
            1    29.8900  -13.2300   29.8900  -17.3600
            1  n
  ORIGINAL  1    1   2   3   4
  REPEAT    1 
///
ENTRY       D01541                      Drug
NAME        Cellacefate (JP18/INN/NF);
            Cellulose acetate phthalate
FORMULA     (C32H32O18)n
EFFICACY    Pharmaceutic aid (tablet coating)
DBLINKS     CAS: 9004-38-0
            PubChem: 7848604
            ChEBI: 31386
            NIKKAJI: J2.508.920K
ATOM        52
            1   Z   *    37.6341  -11.2475
            2   C1x C    31.3679  -11.2839
            3   O2x O    30.2130  -10.6130
            4   C1y C    31.3679  -12.6197
            5   C1y C    29.0521  -11.2839
            6   C1y C    30.2130  -13.2907
            7   O7a O    32.5347  -13.2907
            8   C1y C    29.0521  -12.6197
            9   C1b C    27.9087  -10.6130
            10  O1a O    30.2130  -14.6264
            11  O2a O    27.9030  -13.2847
            12  C1y C    26.7421  -13.9557
            13  O2x O    25.5754  -13.2847
            14  C1y C    26.7421  -15.2914
            15  C1y C    24.4203  -13.9557
            16  C1y C    25.5754  -15.9623
            17  O1a O    27.9030  -15.9623
            18  C1y C    24.4203  -15.2914
            19  C1b C    23.2711  -13.2847
            20  O7a O    25.5754  -17.2983
            21  O1a O    23.2711  -15.9623
            22  C7a C    32.5370  -15.0288
            23  C8y C    33.7469  -15.7244
            24  O6a O    31.3295  -15.7286
            25  C8y C    33.7417  -17.1174
            26  C8x C    34.9516  -17.8132
            27  C8x C    36.1589  -17.1134
            28  C8x C    36.1566  -15.7178
            29  C8x C    34.9467  -15.0220
            30  C7a C    25.5633  -18.6925
            31  O6a O    24.3488  -19.3800
            32  C8y C    26.7661  -19.4007
            33  C8y C    26.7494  -20.7927
            34  C8x C    27.9520  -21.5008
            35  C8x C    29.1666  -20.8133
            36  C8x C    29.1785  -19.4176
            37  C8x C    27.9759  -18.7096
            38  C6a C    25.5353  -21.4767
            39  O6a O    24.3340  -20.7664
            40  O6a O    25.5206  -22.8724
            41  C6a C    32.5323  -17.8141
            42  O6a O    31.3243  -17.1151
            43  O6a O    32.5310  -19.2097
            44  Z   *    16.6097  -15.9424
            45  O7a O    22.0253  -13.9960
            46  C7a C    20.8365  -13.3018
            47  C1a C    19.6392  -13.9854
            48  O6a O    20.8434  -11.9001
            49  O7a O    26.6964  -11.3019
            50  C7a C    25.4551  -10.5743
            51  C1a C    24.2588  -11.2547
            52  O6a O    25.4642   -9.1701
BOND        55
            1     3   5 1
            2     4   6 1
            3     4   7 1 #Down
            4     5   8 1
            5    23  25 2
            6    25  26 1
            7    26  27 2
            8    27  28 1
            9    28  29 2
            10   29  23 1
            11    5   9 1 #Up
            12    6  10 1 #Up
            13   20  30 1
            14    8  11 1 #Down
            15   30  31 2
            16   30  32 1
            17   12  11 1 #Up
            18   12  13 1
            19   12  14 1
            20   13  15 1
            21   14  16 1
            22   32  33 2
            23   33  34 1
            24   34  35 2
            25   35  36 1
            26   36  37 2
            27   37  32 1
            28   14  17 1 #Down
            29   33  38 1
            30   15  18 1
            31   38  39 1
            32   15  19 1 #Up
            33   38  40 2
            34   16  20 1 #Up
            35   18  21 1 #Down
            36    6   8 1
            37   25  41 1
            38   16  18 1
            39   41  42 1
            40   41  43 2
            41    7  22 1
            42    2   1 1
            43   22  23 1
            44    2   3 1
            45   22  24 2
            46    2   4 1
            47   21  44 1
            48   19  45 1
            49   45  46 1
            50   46  47 1
            51   46  48 2
            52    9  49 1
            53   49  50 1
            54   50  51 1
            55   50  52 2
BRACKET     1    18.2000  -23.3100   18.2000   -8.6100
            1    36.3300   -8.6100   36.3300  -23.3100
            1  n
  ORIGINAL  1    2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17
            1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41  42  43  45  46  47  48  49  50
            1   51  52
  REPEAT    1 
///
ENTRY       D01542                      Drug
NAME        Polyoxyl 8 stearate (USAN);
            Macrogol ester (INN);
            Polyoxyl stearate (NF);
            Polyoxyl 40 stearate (JP18/NF);
            Polyoxyl 50 stearate;
            Myrj 52 (TN)
FORMULA     C18H36O2(C2H4O)n
REMARK      ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
EFFICACY    Pharmaceutic aid (emulsifying, surfactant)
DBLINKS     CAS: 9004-99-3
            PubChem: 7848605
            ChEBI: 32027
            LigandBox: D01542
ATOM        23
            1   C1a C    -0.4958    1.3708
            2   C1b C     0.2167    1.7833
            3   C1b C     0.9292    1.3750
            4   C1b C     1.6417    1.7875
            5   C1b C     2.3542    1.3792
            6   C1b C     3.0667    1.7917
            7   C1b C     3.7792    1.3833
            8   C1b C     4.4917    1.7958
            9   C1b C     5.2042    1.3875
            10  C1b C     5.9167    1.8000
            11  C1b C     6.6292    1.3917
            12  C1b C     7.3417    1.8042
            13  C1b C     8.0542    1.3958
            14  C1b C     8.7667    1.8083
            15  C1b C     9.4792    1.4000
            16  C1b C    10.1917    1.8125
            17  C1b C    10.9042    1.4042
            18  C7a C    11.6167    1.8167
            19  O7a O    12.6167    1.4083
            20  C1b C    13.3292    1.8208
            21  C1b C    14.0417    1.4125
            22  O1a O    15.0875    1.8250
            23  O6a O    11.6149    2.6417
BOND        22
            1    11  12 1
            2     1   2 1
            3    12  13 1
            4     6   7 1
            5    13  14 1
            6     3   4 1
            7    14  15 1
            8     7   8 1
            9    15  16 1
            10   16  17 1
            11    8   9 1
            12   17  18 1
            13    4   5 1
            14   18  19 1
            15    9  10 1
            16   19  20 1
            17    2   3 1
            18   20  21 1
            19   10  11 1
            20   21  22 1
            21    5   6 1
            22   18  23 2
BRACKET     1    12.0000    1.2000   12.0000    2.0300
            1    14.4200    2.0400   14.4200    1.2100
            1  n
  ORIGINAL  1   19  20  21
  REPEAT    1 
///
ENTRY       D01543                      Drug
NAME        Nylidrin hydrochloride (JAN);
            Buphenine hydrochloride;
            Arlidin (TN)
FORMULA     C19H25NO2. HCl
EXACT_MASS  335.1652
MOL_WEIGHT  335.8682
REMARK      ATC code: C04AA02 G02CA02
            Chemical structure group: DG00278
EFFICACY    Vasodilator
COMMENT     Nylidrin is called Buphenine in INN.
DBLINKS     CAS: 849-55-8
            PubChem: 7848606
            ChEBI: 31925
            LigandBox: D01543
ATOM        23
            1   C8y C    21.7700  -16.5900
            2   C8x C    22.9600  -15.8900
            3   C8x C    24.2200  -16.5200
            4   C8x C    24.2200  -17.9200
            5   C8x C    22.9600  -18.6200
            6   C8x C    21.7700  -17.9900
            7   C8x C    10.8500  -15.8200
            8   C8y C    10.8500  -14.4200
            9   C8x C    12.1100  -13.7200
            10  C8x C    13.3000  -14.4200
            11  C8y C    13.3000  -15.8200
            12  C8x C    12.1100  -16.5200
            13  C1c C    14.4900  -16.5200
            14  C1c C    15.7500  -15.8200
            15  N1b N    16.9400  -16.5200
            16  C1c C    18.1300  -15.8200
            17  C1b C    19.3200  -16.5200
            18  C1b C    20.5800  -15.8900
            19  O1a O     9.6600  -13.7200
            20  O1a O    14.4900  -17.9200
            21  C1a C    15.7500  -14.4200
            22  C1a C    18.1300  -14.4200
            23  X   Cl   23.6600  -14.0700
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     5   6 2
            5    11  13 1
            6     6   1 1
            7    13  14 1
            8    14  15 1
            9    15  16 1
            10    1   2 2
            11   16  17 1
            12    2   3 1
            13   17  18 1
            14   18   1 1
            15    3   4 2
            16    8  19 1
            17    4   5 1
            18   13  20 1
            19    7   8 2
            20   14  21 1
            21    8   9 1
            22   16  22 1
            23    9  10 2
///
ENTRY       D01544                      Drug
NAME        Carboxymethylcellulose sodium (USP);
            Carmellose sodium (JP18);
            C.M.C. (TN);
            Celluvisc (TN)
FORMULA     C6H12O6. C2H3O2. Na
EXACT_MASS  262.0665
MOL_WEIGHT  262.1897
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2359
            Chemical structure group: DG01772
            Product (DG01772): D01544<JP>
            Product (mixture): D04802<JP>
EFFICACY    Laxative, Pharmaceutic aid (suspending, tablet excipient, viscosity-increasing)
INTERACTION  
DBLINKS     CAS: 9004-32-4
            PubChem: 7848607
            ChEBI: 31357
            LigandBox: D01544
            NIKKAJI: J203.770J
ATOM        17
            1   C4a C    21.7650  -12.7237
            2   C1c C    20.5546  -12.0229
            3   C1c C    19.3441  -12.7237
            4   C1c C    18.1337  -12.0229
            5   C1c C    16.9232  -12.7237
            6   C1b C    15.7128  -12.0229
            7   O1a O    14.5023  -12.7237
            8   O4a O    21.7650  -14.1253
            9   O1a O    20.5546  -10.6214
            10  O1a O    19.3441  -14.1253
            11  O1a O    18.1337  -10.6214
            12  O1a O    16.9232  -14.1253
            13  C6a C    25.3900  -11.9354
            14  C1a C    26.6041  -12.6381
            15  O6a O    24.1820  -12.6381 #-
            16  O6a O    25.3900  -10.5356
            17  Z   Na   29.2137  -12.6934 #+
BOND        14
            1     2   3 1
            2     1   8 2
            3     2   9 1
            4     3   4 1
            5     3  10 1
            6     4  11 1
            7     4   5 1
            8     5  12 1
            9     1   2 1
            10    5   6 1
            11    6   7 1
            12   13  14 1
            13   13  15 1
            14   13  16 2
///
ENTRY       D01545                      Drug
NAME        Aceclofenac (JAN/INN);
            Aceclofenac (TN)
FORMULA     C16H13Cl2NO4
EXACT_MASS  353.0222
MOL_WEIGHT  354.1847
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      ATC code: M01AB16 M02AA25
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGES [HSA:9536] [KO:K15729]
INTERACTION  
DBLINKS     CAS: 89796-99-6
            PubChem: 7848608
            ChEBI: 31159
            LigandBox: D01545
            NIKKAJI: J22.763C
ATOM        23
            1   C8x C     4.2700   -9.5900
            2   C8x C     4.2700  -10.9900
            3   C8y C     5.4824  -11.6900
            4   C8y C     6.6949  -10.9900
            5   C8y C     6.6949   -9.5900
            6   C8x C     5.4824   -8.8900
            7   N1b N     7.9260  -11.7010
            8   C8y C     7.9257  -13.0899
            9   X   Cl    5.4824  -13.0898
            10  X   Cl    7.9260   -8.8790
            11  C8x C     6.7014  -13.7966
            12  C8x C     6.7012  -15.1966
            13  C8x C     7.9135  -15.8967
            14  C8x C     9.1379  -15.1901
            15  C8y C     9.1381  -13.7901
            16  C1b C    10.3743  -13.0762
            17  C7a C    11.5819  -13.7733
            18  O7a O    12.7631  -13.0912
            19  O6a O    11.5824  -15.1896
            20  C1b C    13.9576  -13.7809
            21  C6a C    15.1454  -13.0951
            22  O6a O    16.3365  -13.7829
            23  O6a O    15.1455  -11.6902
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     3   9 1
            10    5  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D01546                      Drug
NAME        Dothiepin hydrochloride (USAN);
            Dosulepin hydrochloride (JAN);
            Dosulepin (TN)
FORMULA     C19H21NS. HCl
EXACT_MASS  331.1161
MOL_WEIGHT  331.9027
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AA16
            Chemical structure group: DG00940
            Product (DG00940): D01546<JP>
EFFICACY    Antidepressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 897-15-4
            PubChem: 7848609
            ChEBI: 31519
            LigandBox: D01546
            NIKKAJI: J327.457H J525.160E
ATOM        22
            1   C1x C    12.0152  -14.6073
            2   C8y C    11.1708  -13.4947
            3   C8y C    11.5069  -12.1342
            4   C2y C    12.7714  -11.5545
            5   S2x S    13.4248  -14.6326
            6   C8y C    14.0283  -12.1785
            7   C8y C    14.3156  -13.5510
            8   C8x C    10.4970  -11.1631
            9   C8x C     9.1514  -11.5523
            10  C8x C     8.8153  -12.9128
            11  C8x C     9.8251  -13.8836
            12  C8x C    15.6504  -13.9893
            13  C8x C    16.6975  -13.0523
            14  C8x C    16.4104  -11.6798
            15  C8x C    15.0753  -11.2415
            16  C2b C    12.7231  -10.1758
            17  C1b C    13.9504   -9.4928
            18  C1b C    15.1220  -10.1942
            19  N1c N    16.3475   -9.5123
            20  C1a C    17.5856  -10.2529
            21  C1a C    16.3696   -8.1403
            22  X   Cl   19.6726  -12.7729
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D01547                      Drug
NAME        Zaltoprofen (JP18/INN);
            CN 100;
            Peon (TN)
FORMULA     C17H14O3S
EXACT_MASS  298.0664
MOL_WEIGHT  298.3563
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
              DG01922  Selective COX2 inhibitor
REMARK      Therapeutic category: 1149
            Product: D01547<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            PTGS1 (COX1) [HSA:5742] [KO:K00509]
INTERACTION  
DBLINKS     CAS: 74711-43-6
            PubChem: 7848610
            ChEBI: 32306
            LigandBox: D01547
            NIKKAJI: J22.089B
ATOM        21
            1   C5x C    26.4600  -23.7300
            2   C8y C    25.6200  -24.8500
            3   C8y C    25.9700  -26.1800
            4   S2x S    27.2300  -26.7400
            5   C1x C    27.8600  -23.7300
            6   C8y C    28.4900  -26.1100
            7   C8y C    28.7700  -24.7800
            8   C8x C    24.9200  -27.1600
            9   C8x C    23.5900  -26.7400
            10  C8x C    23.2400  -25.4100
            11  C8x C    24.2900  -24.4300
            12  C8x C    30.1000  -24.3600
            13  C8y C    31.1500  -25.2700
            14  C8x C    30.8700  -26.6700
            15  C8x C    29.5400  -27.0900
            16  O5x O    25.8300  -22.4700
            17  C1c C    32.3400  -24.5700
            18  C6a C    33.5300  -25.2700
            19  O6a O    33.5300  -26.6700
            20  C1a C    32.3400  -23.1700
            21  O6a O    34.7900  -24.5700
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 2
            19   13  17 1
            20   17  18 1
            21   18  19 2
            22   17  20 1
            23   18  21 1
///
ENTRY       D01548                      Drug
NAME        Mosapramine hydrochloride (JAN);
            Cremin (TN)
FORMULA     C28H35ClN4O. 2HCl
EXACT_MASS  550.2033
MOL_WEIGHT  551.9786
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      Therapeutic category: 1179
            ATC code: N05AX10
            Chemical structure group: DG00905
            Product (DG00905): D01548<JP>
EFFICACY    Antipsychotic
COMMENT     Iminodibenzyl derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 98043-60-8
            PubChem: 7848611
            ChEBI: 31866
            LigandBox: D01548
            NIKKAJI: J263.323J
ATOM        36
            1   C1x C    29.0129  -21.5541
            2   C8y C    28.1757  -20.4379
            3   C8y C    28.5246  -19.1125
            4   N1y N    29.7802  -18.5544
            5   C1x C    30.4080  -21.5541
            6   C8y C    31.0359  -19.1823
            7   C8y C    31.3149  -20.5077
            8   C8x C    27.4782  -18.1359
            9   C8x C    26.1528  -18.5544
            10  C8y C    25.8040  -19.8798
            11  C8x C    26.8504  -20.8565
            12  C8x C    32.6404  -20.9262
            13  C8x C    33.6866  -20.0193
            14  C8x C    33.4076  -18.6241
            15  C8x C    32.0823  -18.2056
            16  X   Cl   24.4786  -20.2984
            17  C1b C    29.7419  -17.1597
            18  C1b C    30.9412  -16.5028
            19  C1b C    32.1643  -17.2457
            20  N1y N    33.3850  -16.5768
            21  C1x C    34.6047  -17.3173
            22  C1x C    35.8281  -16.6466
            23  C1z C    35.8589  -15.2518
            24  C1x C    34.6391  -14.5112
            25  C1x C    33.4158  -15.1818
            26  N1y N    36.9217  -16.1774
            27  C1y C    38.1302  -15.4533
            28  N1x N    37.8152  -14.0801
            29  C5x C    36.4119  -13.9555
            30  C1x C    36.8745  -17.5860
            31  C1x C    38.1057  -18.2705
            32  C1x C    39.3143  -17.5466
            33  C1x C    39.3615  -16.1379
            34  O5x O    35.6977  -12.7628
            35  X   Cl   38.3606  -20.5174
            36  X   Cl   38.3606  -20.5174
BOND        39
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   23  29 1
            34   26  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   27  33 1
            39   29  34 2
BRACKET     1    36.6800  -21.1400   36.6800  -19.8100
            1    39.0600  -19.8100   39.0600  -21.1400
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D01549                      Drug
NAME        Imidapril hydrochloride (JP18);
            Tanatril (TN)
FORMULA     C20H27N3O6. HCl
EXACT_MASS  441.1667
MOL_WEIGHT  441.9058
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144
            ATC code: C09AA16
            Chemical structure group: DG00347
            Product (DG00347): D01549<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Imidaprilat [CPD:C21519]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 89396-94-1
            PubChem: 7848612
            ChEBI: 31691
            LigandBox: D01549
            NIKKAJI: J427.891G
ATOM        30
            1   X   Cl   38.7644  -14.3286
            2   C8x C    21.8083  -15.6375
            3   C8x C    21.8083  -17.0398
            4   C8x C    23.0228  -17.7410
            5   C8x C    24.2373  -17.0398
            6   C8y C    24.2373  -15.6375
            7   C8x C    23.0228  -14.9363
            8   C1b C    25.4768  -14.9363
            9   C1b C    26.6914  -15.6375
            10  C1c C    27.9058  -14.9363
            11  N1b N    29.1202  -15.6375
            12  C1c C    30.3347  -14.9363
            13  C5a C    31.5491  -15.6375
            14  N1y N    32.7635  -14.9363
            15  C7a C    27.9058  -13.5340
            16  C1a C    30.3347  -13.5343
            17  O6a O    29.1223  -12.8316
            18  O7a O    26.6934  -12.8341
            19  C1b C    25.4969  -13.5250
            20  C1a C    24.3071  -12.8381
            21  O5a O    31.5491  -17.0398
            22  C5x C    33.8906  -15.7472
            23  N1y N    35.0069  -14.9244
            24  C1x C    34.5693  -13.6085
            25  C1y C    33.1826  -13.5481
            26  O5x O    33.8994  -17.1798
            27  C1a C    36.2214  -15.6256
            28  O6a O    33.1659  -11.1893
            29  C6a C    32.4732  -12.4085
            30  O6a O    31.0637  -12.4182
BOND        30
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  15 1 #Up
            15   12  16 1 #Up
            16   15  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   13  21 2
            21   14  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   14  25 1
            26   22  26 2
            27   23  27 1
            28   28  29 1
            29   25  29 1 #Down
            30   29  30 2
///
ENTRY       D01550                      Drug
NAME        Liranaftate (JAN/INN);
            Zefnart (TN)
FORMULA     C18H20N2O2S
EXACT_MASS  328.1245
MOL_WEIGHT  328.4286
REMARK      Therapeutic category: 2659
            Product: D01550<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Thiocarbamate
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 88678-31-3
            PubChem: 7848613
            ChEBI: 31775
            LigandBox: D01550
            NIKKAJI: J402.975E
ATOM        23
            1   C1x C    31.7323  -16.9596
            2   C8x C    20.8495  -17.6799
            3   C8y C    20.8495  -19.0759
            4   N5x N    22.0613  -19.7738
            5   C8y C    23.2661  -19.0759
            6   C8x C    23.2661  -17.6799
            7   C8x C    22.0613  -16.9819
            8   N1c N    24.4756  -19.7728
            9   C1a C    24.4766  -21.1688
            10  C2c C    25.6839  -19.0740
            11  O2a O    26.8934  -19.7711
            12  S0  S    25.6829  -17.6780
            13  C8y C    28.1019  -19.0721
            14  C8x C    29.3055  -19.7718
            15  C8x C    29.3035  -16.9799
            16  C8x C    28.0950  -17.6787
            17  C8y C    30.5079  -17.6723
            18  C8y C    30.5130  -19.0891
            19  C1x C    31.7423  -19.7931
            20  C1x C    32.9667  -19.0804
            21  C1x C    32.9618  -17.6636
            22  O2a O    19.6408  -19.7744
            23  C1a C    18.4315  -19.0769
BOND        25
            1    10  11 1
            2     4   5 2
            3    10  12 2
            4     5   6 1
            5    11  13 1
            6     6   7 2
            7     7   2 1
            8    13  14 2
            9    14  18 1
            10   17  15 1
            11   15  16 2
            12   16  13 1
            13    5   8 1
            14    8   9 1
            15    2   3 2
            16    8  10 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21   1 1
            22    1  17 1
            23    3   4 1
            24    3  22 1
            25   22  23 1
///
ENTRY       D01551                      Drug
NAME        Beraprost sodium (JP18/USAN);
            Procylin (TN)
FORMULA     C24H29O5. Na
EXACT_MASS  420.1913
MOL_WEIGHT  420.4738
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
REMARK      Therapeutic category: 2190 3399
            ATC code: B01AC19
            Chemical structure group: DG00160
            Product (DG00160): D01551<JP>
EFFICACY    Antihypertensive, Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 88475-69-8
            PubChem: 7848614
            ChEBI: 31270
            LigandBox: D01551
            NIKKAJI: J227.827H J470.227A
ATOM        30
            1   C8y C    17.3439  -15.6088
            2   C8y C    18.0704  -16.8435
            3   C8x C    19.5032  -16.8315
            4   C8x C    20.2091  -15.5848
            5   C8x C    19.4824  -14.3501
            6   C8y C    18.0497  -14.3621
            7   C1y C    17.3730  -18.0855
            8   C1y C    16.0593  -17.6651
            9   C1y C    17.3672  -19.4753
            10  O2x O    16.0476  -16.2405
            11  C1x C    15.2534  -18.7922
            12  C1y C    16.0767  -19.9074
            13  C2b C    18.5700  -20.1585
            14  O1a O    15.6331  -21.2621
            15  C2b C    19.7612  -19.4753
            16  C1c C    20.9523  -20.1585
            17  C1c C    22.1436  -19.4753
            18  O1a O    20.9523  -21.5306
            19  C1b C    23.3347  -20.1585
            20  C3b C    24.5434  -19.4753
            21  C1a C    22.1436  -18.0782
            22  C1b C    17.3412  -13.1581
            23  C3b C    25.7470  -18.7697
            24  C1a C    26.9522  -18.0632
            25  C1b C    15.9723  -13.1698
            26  C1b C    15.2605  -11.9610
            27  C6a C    13.8713  -11.9730
            28  O6a O    13.1621  -10.7687 #-
            29  O6a O    13.1798  -13.1948
            30  Z   Na   10.3574  -10.7860 #+
BOND        31
            1     7   9 1
            2     7   2 1
            3     8  10 1
            4     8  11 1
            5     9  12 1
            6     9  13 1
            7    12  14 1
            8    13  15 2
            9    15  16 1
            10   16  17 1
            11   16  18 1
            12   17  19 1
            13   19  20 1
            14   10   1 1
            15   11  12 1
            16    5   6 2
            17   17  21 1
            18    6   1 1
            19    6  22 1
            20    1   2 2
            21    2   3 1
            22    3   4 2
            23    4   5 1
            24   20  23 3
            25    7   8 1
            26   23  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D01552                      Drug
NAME        Edaravone (USAN/JP18/INN);
            Radicava (TN);
            Radicut (TN)
FORMULA     C10H10N2O
EXACT_MASS  174.0793
MOL_WEIGHT  174.1992
REMARK      Same as: C13008
            Therapeutic category: 1190
            ATC code: N07XX14
            Product: D01552<JP/US>
EFFICACY    Cerebroprotective
  DISEASE   Amyotrophic lateral sclerosis [DS:H00058]
COMMENT     free radical scavenger
INTERACTION  
DBLINKS     CAS: 89-25-8
            PubChem: 7848615
            ChEBI: 31530
            PDB-CCD: W1P
            LigandBox: D01552
            NIKKAJI: J37.341I
ATOM        13
            1   N1y N    30.6339  -15.5305
            2   C8y C    29.4278  -14.8294
            3   C5x C    31.7883  -14.7005
            4   N2x N    31.0277  -16.8662
            5   C8x C    29.4278  -13.4391
            6   C8x C    28.2218  -15.5305
            7   C1x C    32.8929  -15.5943
            8   O5x O    31.7623  -13.2795
            9   C2y C    32.4248  -16.9047
            10  C8x C    28.2218  -12.7439
            11  C8x C    27.0157  -14.8294
            12  C1a C    33.2137  -18.0662
            13  C8x C    27.0157  -13.4391
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13    7   9 1
            14   11  13 2
///
ENTRY       D01553                      Drug
NAME        Manidipine hydrochloride (JP18);
            Manidipine dihydrochloride;
            Calslot (TN)
FORMULA     C35H38N4O6. 2HCl
EXACT_MASS  682.2325
MOL_WEIGHT  683.6213
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C08CA11
            Chemical structure group: DG00324
            Product (DG00324): D01553<JP>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 89226-75-5
            PubChem: 7848616
            ChEBI: 31800
            LigandBox: D01553
            NIKKAJI: J321.708F
ATOM        47
            1   C8x C    24.4276  -18.8971
            2   C8x C    24.4276  -17.4973
            3   C8y C    25.6874  -16.7974
            4   C8x C    26.8772  -17.4973
            5   C8y C    26.8772  -18.8971
            6   C8x C    25.6874  -19.5970
            7   C1y C    25.6874  -15.3976
            8   C2y C    24.4276  -14.6978
            9   C2y C    24.4276  -13.2980
            10  N1x N    25.6874  -12.5981
            11  C2y C    26.8772  -13.2980
            12  C2y C    26.8772  -14.6978
            13  C7a C    28.0670  -15.3976
            14  O7a O    29.3268  -14.6978
            15  C1b C    30.5166  -15.3976
            16  C1b C    31.7065  -14.6978
            17  N1y N    32.9662  -15.3976
            18  C1x C    34.1561  -14.6978
            19  C1x C    35.3459  -15.3976
            20  N1y N    35.3459  -16.7974
            21  C1x C    34.1561  -17.4973
            22  C1x C    32.9662  -16.7974
            23  O6a O    28.0670  -16.7974
            24  C1c C    36.6057  -17.4973
            25  C8y C    37.7955  -16.7974
            26  C8y C    36.6057  -18.8971
            27  C8x C    37.7955  -19.5970
            28  C8x C    37.7955  -20.9967
            29  C8x C    36.5357  -21.6966
            30  C8x C    35.3459  -20.9967
            31  C8x C    35.3459  -19.5970
            32  C8x C    37.7955  -15.3976
            33  C8x C    38.9853  -14.6978
            34  C8x C    40.1751  -15.3976
            35  C8x C    40.1751  -16.7974
            36  C8x C    38.9853  -17.4973
            37  C1a C    28.0670  -12.5981
            38  C1a C    23.2378  -12.5981
            39  C7a C    23.2378  -15.3976
            40  O6a O    23.2378  -16.7974
            41  O7a O    22.0480  -14.6978
            42  C1a C    20.7882  -15.3976
            43  N2b N    28.0670  -19.5970 #+
            44  O3a O    29.3268  -18.8971
            45  O3a O    28.0670  -20.9967 #-
            46  X   Cl   43.3945  -17.3573
            47  X   Cl   43.3945  -17.3573
BOND        49
            1    21  22 1
            2    22  17 1
            3     7   8 1
            4    13  23 2
            5     8   9 2
            6    20  24 1
            7     9  10 1
            8    24  25 1
            9    10  11 1
            10   24  26 1
            11   11  12 2
            12   12   7 1
            13    4   5 1
            14   12  13 1
            15    5   6 2
            16   26  27 2
            17   27  28 1
            18   28  29 2
            19   29  30 1
            20   30  31 2
            21   31  26 1
            22   13  14 1
            23    6   1 1
            24   14  15 1
            25   15  16 1
            26   25  32 2
            27   32  33 1
            28   33  34 2
            29   34  35 1
            30   35  36 2
            31   36  25 1
            32    3   7 1
            33   11  37 1
            34   16  17 1
            35    9  38 1
            36    8  39 1
            37   39  40 2
            38    1   2 2
            39   39  41 1
            40    2   3 1
            41   41  42 1
            42    3   4 2
            43    5  43 1
            44   17  18 1
            45   43  44 2
            46   18  19 1
            47   43  45 1
            48   19  20 1
            49   20  21 1
BRACKET     1    41.9300  -18.1300   41.9300  -16.5900
            1    44.1700  -16.5900   44.1700  -18.1300
            1  2
  ORIGINAL  1   46
  REPEAT    1   47
///
ENTRY       D01554                      Drug
NAME        Pilsicainide hydrochloride hydrate (JP18);
            Pilsicainide hydrochloride;
            SUN 1165 (TN);
            Sunrythm (TN)
FORMULA     (C17H24N2O. HCl)2. H2O
EXACT_MASS  634.3416
MOL_WEIGHT  635.7077
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
REMARK      Therapeutic category: 2129
            Chemical structure group: DG01257
            Product (DG01257): D01554<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
COMMENT     Class I antiarrhythmic agent (Ic)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     PubChem: 7848617
            ChEBI: 32001
            LigandBox: D01554
ATOM        43
            1   C8y C    23.4457  -28.8068
            2   C8y C    24.6550  -29.5069
            3   C8x C    25.8660  -28.8097
            4   C8x C    25.8677  -27.4122
            5   C8x C    24.6583  -26.7120
            6   C8y C    23.4474  -27.4093
            7   N1y N    19.8148  -32.3137
            8   C1z C    19.8089  -30.9148
            9   C1x C    21.1432  -32.7408
            10  C1x C    18.4804  -32.7525
            11  C1x C    21.1374  -30.4759
            12  C1x C    18.4745  -30.4817
            13  C1x C    21.9626  -31.6054
            14  C1x C    17.6493  -31.6231
            15  C1b C    19.8084  -29.5146
            16  C5a C    21.0206  -28.8139
            17  O5a O    21.0203  -27.4136
            18  N1b N    22.2335  -29.5137
            19  C1a C    22.2355  -26.7078
            20  C1a C    24.6533  -30.9072
            21  X   Cl   28.7396  -30.5199
            22  O0  O    33.2503  -29.1903
            23  C8y C    23.4457  -28.8068
            24  C8y C    23.4474  -27.4093
            25  C1a C    22.2355  -26.7078
            26  C8x C    24.6583  -26.7120
            27  C8x C    25.8677  -27.4122
            28  C8x C    25.8660  -28.8097
            29  C8y C    24.6550  -29.5069
            30  C1a C    24.6533  -30.9072
            31  N1b N    22.2335  -29.5137
            32  C5a C    21.0206  -28.8139
            33  C1b C    19.8084  -29.5146
            34  C1z C    19.8089  -30.9148
            35  N1y N    19.8148  -32.3137
            36  C1x C    21.1432  -32.7408
            37  C1x C    21.9626  -31.6054
            38  C1x C    21.1374  -30.4759
            39  C1x C    18.4804  -32.7525
            40  C1x C    17.6493  -31.6231
            41  C1x C    18.4745  -30.4817
            42  O5a O    21.0203  -27.4136
            43  X   Cl   28.7396  -30.5199
BOND        44
            1     6   1 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 1
            8    10  14 1
            9    11  13 1
            10   12  14 1
            11    8  15 1
            12   15  16 1
            13    1   2 2
            14   16  17 2
            15    2   3 1
            16   16  18 1
            17   18   1 1
            18    3   4 2
            19    6  19 1
            20    4   5 1
            21    2  20 1
            22    5   6 2
            23   24  23 1
            24   35  34 1
            25   35  36 1
            26   35  39 1
            27   34  38 1
            28   34  41 1
            29   36  37 1
            30   39  40 1
            31   38  37 1
            32   41  40 1
            33   34  33 1
            34   33  32 1
            35   23  29 2
            36   32  42 2
            37   29  28 1
            38   32  31 1
            39   31  23 1
            40   28  27 2
            41   24  25 1
            42   27  26 1
            43   29  30 1
            44   26  24 2
BRACKET     1    17.0100  -33.2500   17.0100  -25.4100
            1    30.1000  -25.4100   30.1000  -33.2500
            1  2
  ORIGINAL  1    1   6  19   5   4   3   2  20  18  16  15   8   7   9  13  11
            1   10  14  12  17  21
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39  40  41  42  43
///
ENTRY       D01555                      Drug
NAME        Ioversol (JAN/USP/INN);
            Optiray (TN)
FORMULA     C18H24I3N3O9
EXACT_MASS  806.8647
MOL_WEIGHT  807.1113
REMARK      Therapeutic category: 7219
            ATC code: V08AB07
            Product: D01555<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 87771-40-2
            PubChem: 7848618
            ChEBI: 31717
            LigandBox: D01555
            NIKKAJI: J33.102C
ATOM        33
            1   C5a C    24.2999  -13.9594
            2   N1b N    25.5147  -13.2600
            3   O5a O    23.0869  -13.2570
            4   C1b C    26.7203  -13.9594
            5   C1c C    27.9309  -13.2585
            6   C1b C    29.1415  -13.9594
            7   O1a O    30.3522  -13.2585
            8   O1a O    27.9309  -11.8567
            9   C8y C    24.2989  -15.3540
            10  C8y C    25.5166  -16.0549
            11  C8y C    25.5166  -17.4567
            12  C8y C    24.2997  -18.1576
            13  C8y C    23.0899  -17.4567
            14  C8y C    23.0899  -16.0549
            15  X   I    24.2980  -19.5593
            16  X   I    21.8754  -15.3550
            17  X   I    26.7303  -15.3535
            18  C5a C    21.8754  -18.1567
            19  N1b N    20.6670  -17.4497
            20  C1b C    19.4564  -18.1506
            21  C1c C    18.2457  -17.4497
            22  C1b C    17.0351  -18.1506
            23  O1a O    15.8245  -17.4497
            24  O5a O    21.9408  -19.5585
            25  O1a O    18.2457  -16.0479
            26  N1c N    26.7272  -18.1576
            27  C1b C    27.9379  -17.4638
            28  C1b C    29.1485  -18.1647
            29  C5a C    26.7201  -19.5524
            30  O5a O    25.5027  -20.2471
            31  C1b C    27.9306  -20.2594
            32  O1a O    30.3634  -17.4653
            33  O1a O    29.1586  -19.5588
BOND        33
            1     6   7 1
            2     5   8 1
            3     9   1 1
            4     1   2 1
            5     1   3 2
            6     2   4 1
            7     4   5 1
            8    11  12 1
            9    21  25 1
            10   10  17 1
            11   11  26 1
            12   12  13 2
            13   26  27 1
            14   13  18 1
            15   27  28 1
            16   13  14 1
            17   18  19 1
            18   14   9 2
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22   21  22 1
            23   12  15 1
            24   22  23 1
            25   10  11 2
            26   18  24 2
            27   14  16 1
            28   26  29 1
            29   29  30 2
            30   29  31 1
            31    5   6 1
            32   28  32 1
            33   31  33 1
///
ENTRY       D01556                      Drug
NAME        Trimethylcetylammonium pentachlorophenate (JAN);
            Cetrimonium pentachlorophenete
FORMULA     C19H42N. C6Cl5O
EXACT_MASS  547.1709
MOL_WEIGHT  549.8721
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 87-76-3
            PubChem: 7848619
            ChEBI: 32263
            LigandBox: D01556
            NIKKAJI: J507.861J
ATOM        32
            1   C8y C    17.3550  -15.0376
            2   C8y C    17.3550  -16.3703
            3   C8y C    16.1980  -14.3773
            4   O1a O    18.4939  -14.3773 #-
            5   C8y C    16.1980  -17.0428
            6   X   Cl   18.4999  -17.0245
            7   C8y C    15.0592  -15.0376
            8   X   Cl   16.1980  -13.0627
            9   C8y C    15.0592  -16.3703
            10  X   Cl   16.1980  -18.3571
            11  X   Cl   13.9203  -14.3773
            12  X   Cl   13.9141  -17.0245
            13  N1d N    22.6465  -15.7681 #+
            14  C1b C    23.8982  -15.0360
            15  C1b C    25.2898  -15.7607
            16  C1b C    26.6115  -15.0287
            17  C1a C    28.3532  -15.7533
            18  C1a C    21.6144  -14.7360
            19  C1a C    21.3874  -16.4853
            20  C1a C    23.0198  -17.1661
            21  C1b C    25.2898  -15.7607
            22  C1b C    26.6115  -15.0287
            23  C1b C    25.2898  -15.7607
            24  C1b C    26.6115  -15.0287
            25  C1b C    25.2898  -15.7607
            26  C1b C    26.6115  -15.0287
            27  C1b C    25.2898  -15.7607
            28  C1b C    26.6115  -15.0287
            29  C1b C    25.2898  -15.7607
            30  C1b C    26.6115  -15.0287
            31  C1b C    25.2898  -15.7607
            32  C1b C    26.6115  -15.0287
BOND        31
            1     2   6 1
            2     3   7 2
            3     3   8 1
            4     5   9 2
            5     5  10 1
            6     7  11 1
            7     9  12 1
            8     7   9 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13   13  18 1
            14   13  19 1
            15   13  14 1
            16   13  20 1
            17   16  17 1
            18   15  16 1
            19   15  22 1
            20   21  22 1
            21   21  24 1
            22   23  24 1
            23   23  26 1
            24   25  26 1
            25   25  28 1
            26   27  28 1
            27   27  30 1
            28   29  30 1
            29   29  32 1
            30   31  32 1
            31   31  14 1
BRACKET     1    24.9200  -16.8000   24.9200  -14.7700
            1    26.8800  -14.7700   26.8800  -16.8000
            1  7
  ORIGINAL  1   15  16
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32
///
ENTRY       D01557                      Drug
NAME        Glycol salicylate (JAN);
            Ethylene glycol salicylate;
            Norgesic (TN);
            Phlogont (TN)
FORMULA     C9H10O4
EXACT_MASS  182.0579
MOL_WEIGHT  182.1733
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 87-28-5
            PubChem: 7848620
            LigandBox: D01557
            NIKKAJI: J55.649A
ATOM        13
            1   C8y C    29.5221  -15.2210
            2   C8y C    30.7455  -15.9193
            3   C8x C    28.3177  -15.9193
            4   C7a C    29.5156  -13.8310
            5   C8x C    30.7455  -17.3285
            6   O1a O    31.9499  -15.2210
            7   C8x C    28.3177  -17.3285
            8   O7a O    30.7262  -13.1327
            9   O6a O    28.3049  -13.1391
            10  C8x C    29.5221  -18.0396
            11  C1b C    31.9363  -13.8322
            12  C1b C    33.1469  -13.1339
            13  O1a O    34.3570  -13.8331
BOND        13
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     4   9 2
            7     5  10 1
            8     7  10 2
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12    1   3 2
            13   12  13 1
///
ENTRY       D01558                      Drug
NAME        1-Naphthylacetic acid (JAN);
            alpha-Naphthylacetic acid
FORMULA     C12H10O2
EXACT_MASS  186.0681
MOL_WEIGHT  186.2066
REMARK      Same as: C13014
EFFICACY    Choleretic, Diagnostic aid (gallbladder-biliary tract imaging)
DBLINKS     CAS: 86-87-3
            PubChem: 7848621
            ChEBI: 32918
            PDB-CCD: NLA
            LigandBox: D01558
            NIKKAJI: J4.267F
ATOM        14
            1   C8x C    32.3088  -20.5589
            2   C8x C    33.5185  -19.8581
            3   C8y C    32.3053  -17.7616
            4   C8x C    33.5154  -18.4616
            5   O6a O    34.7279  -16.3657
            6   C6a C    33.5178  -15.6657
            7   C1b C    32.3065  -16.3636
            8   C8y C    31.0921  -19.8581
            9   C8y C    31.0921  -18.4565
            10  C8x C    29.8782  -17.7557
            11  C8x C    28.6643  -18.4565
            12  C8x C    28.6643  -19.8581
            13  C8x C    29.8782  -20.5589
            14  O6a O    33.5190  -14.2641
BOND        15
            1     8   1 1
            2     1   2 2
            3     2   4 1
            4     3   9 1
            5     3   4 2
            6     8   9 2
            7     9  10 1
            8    10  11 2
            9    11  12 1
            10   12  13 2
            11   13   8 1
            12    5   6 1
            13    6   7 1
            14    7   3 1
            15    6  14 2
///
ENTRY       D01559                      Drug
NAME        Ethyl L-cysteine hydrochloride (JP18);
            L-Cysteine, ethyl ester, hydrochloride;
            Daiace (TN)
FORMULA     C5H11NO2S. HCl
EXACT_MASS  185.0277
MOL_WEIGHT  185.6723
REMARK      Therapeutic category: 2233
            Product: D01559<JP>
EFFICACY    Expectorant
COMMENT     Cysteine derivative
DBLINKS     CAS: 868-59-7
            PubChem: 7848622
            ChEBI: 31569
            LigandBox: D01559
            NIKKAJI: J237.621K
ATOM        10
            1   C1c C    21.9941   -6.4770
            2   C7a C    20.8259   -5.7295
            3   C1b C    23.2089   -5.7761
            4   O7a O    19.6111   -6.3836
            5   O6a O    20.8259   -4.3277
            6   S1a S    24.4238   -6.5238
            7   C1b C    18.4058   -5.6393
            8   C1a C    17.1638   -6.3079
            9   N1a N    21.9615   -7.9099
            10  X   Cl   28.3500   -6.5800
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     1   9 1 #Down
///
ENTRY       D01560                      Drug
NAME        Carumonam sodium (JP18/USAN);
            CRMN;
            Amasulin (TN)
FORMULA     C12H12N6O10S2. 2Na
EXACT_MASS  509.9852
MOL_WEIGHT  510.3674
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C13016
            ATC code: J01DF02
            Chemical structure group: DG00590
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 86832-68-0
            PubChem: 7848623
            ChEBI: 31363 55486
            LigandBox: D01560
            NIKKAJI: J39.453J
ATOM        32
            1   Z   Na   31.8872  -29.1870 #+
            2   C2c C    22.7644  -24.9475
            3   C5a C    23.9504  -25.6451
            4   C8y C    21.5087  -25.6451
            5   N1b N    25.1363  -24.9475
            6   C1y C    26.3223  -25.6451
            7   O5a O    23.9504  -27.0403
            8   C8x C    20.4926  -24.8379
            9   S2x S    19.2754  -25.6288
            10  C8y C    19.7123  -26.9721
            11  N5x N    21.1091  -26.9561
            12  N1a N    18.8328  -28.0552
            13  N2b N    22.7644  -23.5522
            14  O2a O    23.9504  -22.8546
            15  C5x C    26.3223  -27.0403
            16  N1y N    27.7175  -27.0403
            17  C1y C    27.7175  -25.6451
            18  S4a S    28.6942  -28.1565
            19  O5x O    25.3456  -28.0867
            20  O1d O    29.7406  -27.0403
            21  O1d O    27.7175  -29.1332
            22  O1d O    29.7406  -29.1332 #-
            23  C1b C    23.9504  -21.4594
            24  C1b C    28.7639  -24.6684
            25  O7a O    30.0894  -24.6684
            26  C7a C    30.7870  -23.4825
            27  N1a N    32.1823  -23.4825
            28  O6a O    30.0894  -22.2965
            29  C6a C    25.2061  -20.7618
            30  O6a O    26.3920  -21.4594 #-
            31  O6a O    25.2061  -19.3665
            32  Z   Na   27.4400  -19.8800 #+
BOND        31
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     6   5 1 #Up
            5     3   7 2
            6     4   8 2
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10    4  11 1
            11   10  12 1
            12    2  13 2
            13   13  14 1
            14    6  15 1
            15   15  16 1
            16   16  17 1
            17    6  17 1
            18   16  18 1
            19   15  19 2
            20   18  20 2
            21   18  21 2
            22   18  22 1
            23   14  23 1
            24   17  24 1 #Up
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   23  29 1
            30   29  30 1
            31   29  31 2
///
ENTRY       D01561                      Drug
NAME        Potassium bitartrate (USP);
            Potassium hydrogen tartrate (JAN)
FORMULA     C4H5O6. K
EXACT_MASS  187.9723
MOL_WEIGHT  188.1772
REMARK      ATC code: A12BA03
EFFICACY    Laxative
DBLINKS     CAS: 868-14-4
            PubChem: 7848624
            ChEBI: 32034
            LigandBox: D01561
            NIKKAJI: J9.201K
ATOM        11
            1   C1c C    23.3597  -16.5508
            2   C1c C    24.5718  -15.8515
            3   C6a C    22.1463  -15.8515
            4   O1a O    23.3597  -17.9506
            5   C6a C    25.7851  -16.5508
            6   O1a O    24.5718  -14.4517
            7   O6a O    20.9331  -16.5508 #-
            8   O6a O    22.1463  -14.4517
            9   O6a O    26.9983  -15.8515
            10  O6a O    25.7851  -17.9506
            11  Z   K    19.3403  -16.5460 #+
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       D01562                      Drug
NAME        Aranidipine (JAN/INN);
            Sapresta (TN)
FORMULA     C19H20N2O7
EXACT_MASS  388.1271
MOL_WEIGHT  388.3713
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
              DG01573  Calcium channel T type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            Product: D01562<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 86780-90-7
            PubChem: 7848625
            ChEBI: 31232
            LigandBox: D01562
            NIKKAJI: J353.474J J511.078E
ATOM        28
            1   C1y C    22.3513  -16.1389
            2   C8y C    22.3395  -18.5314
            3   C2y C    21.2049  -15.4862
            4   C2y C    23.4976  -15.4862
            5   C8y C    21.1874  -19.1958
            6   C8x C    23.4800  -19.1958
            7   C2y C    21.2049  -14.1634
            8   C7a C    20.0644  -16.1389
            9   C2y C    23.4976  -14.1634
            10  C7a C    24.6382  -16.1389
            11  C8x C    21.1874  -20.5067
            12  N2b N    20.0586  -18.5314 #+
            13  C8x C    23.4800  -20.5067
            14  N1x N    22.3513  -13.5050
            15  C1a C    20.0644  -13.5050
            16  O7a O    18.9240  -15.4862
            17  O6a O    20.0703  -17.3616
            18  C1a C    24.6382  -13.5050
            19  O7a O    25.7727  -15.4862
            20  O6a O    24.6382  -17.4615
            21  C8x C    22.3395  -21.1769
            22  O3a O    21.5634  -17.5379
            23  O3a O    18.1950  -19.7719 #-
            24  C1b C    17.7834  -16.1389
            25  C1a C    26.9133  -16.1389
            26  C5a C    16.6480  -15.4775
            27  C1a C    15.5075  -16.1302
            28  O5a O    16.6531  -14.1634
BOND        29
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 2
            5     3   8 1
            6     4   9 2
            7     4  10 1
            8     5  11 2
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12    7  15 1
            13    8  16 1
            14    8  17 2
            15    9  18 1
            16   10  19 1
            17   10  20 2
            18   11  21 1
            19   12  22 2
            20   12  23 1
            21   16  24 1
            22   19  25 1
            23    9  14 1
            24   13  21 2
            25   24  26 1
            26    1   2 1
            27   26  27 1
            28    1   3 1
            29   26  28 2
///
ENTRY       D01563                      Drug
NAME        Indigotindisulfonate sodium (USP);
            Indigocarmine (JP18);
            Indigo carmine (TN)
FORMULA     C16H8N2O8S2. 2Na
EXACT_MASS  465.9517
MOL_WEIGHT  466.3529
REMARK      Therapeutic category: 7225 7290
            ATC code: V04CH02
            Product: D01563<JP>
EFFICACY    Diagnostic aid (cystoscopy)
DBLINKS     CAS: 860-22-0
            PubChem: 7848626
            ChEBI: 31695
            LigandBox: D01563
            NIKKAJI: J3.340E
ATOM        30
            1   C8y C    18.9424  -16.5789
            2   C8x C    18.9424  -17.9772
            3   C8x C    20.1563  -18.6763
            4   C8x C    20.1563  -15.8798
            5   C8y C    21.3630  -16.5789
            6   C8y C    21.3571  -17.9806
            7   N1x N    22.6884  -18.4194
            8   C2y C    23.5168  -17.2887
            9   C5x C    22.6977  -16.1513
            10  O5x O    23.1355  -14.8234
            11  S4a S    17.7320  -15.8793
            12  O1d O    16.5132  -15.1736 #-
            13  O1d O    18.4199  -14.6582
            14  O1d O    17.0217  -17.0803
            15  C2y C    24.9325  -17.2815
            16  C8y C    29.5069  -17.9913
            17  C8x C    29.5069  -16.5930
            18  C8x C    28.2931  -15.8939
            19  C8x C    28.2931  -18.6904
            20  C8y C    27.0863  -17.9913
            21  C8y C    27.0923  -16.5896
            22  N1x N    25.7610  -16.1508
            23  C5x C    25.7516  -18.4189
            24  O5x O    25.3139  -19.7468
            25  S4a S    30.7175  -18.6911
            26  O1d O    31.9363  -19.3966 #-
            27  O1d O    30.0296  -19.9122
            28  O1d O    31.4278  -17.4899
            29  Z   Na   33.5181  -19.4814 #+
            30  Z   Na   13.5353  -15.1031 #+
BOND        31
            1     1   2 1
            2    11  14 2
            3     2   3 2
            4     8  15 2
            5     3   6 1
            6     5   4 1
            7     5   6 2
            8     6   7 1
            9     7   8 1
            10    8   9 1
            11    9   5 1
            12    4   1 2
            13    9  10 2
            14   16  17 1
            15   17  18 2
            16   18  21 1
            17   20  19 1
            18   20  21 2
            19   21  22 1
            20   22  15 1
            21   15  23 1
            22   23  20 1
            23   19  16 2
            24   23  24 2
            25   16  25 1
            26    1  11 1
            27   25  26 1
            28   25  27 2
            29   11  12 1
            30   25  28 2
            31   11  13 2
///
ENTRY       D01564                      Drug
NAME        Rilmazafone hydrochloride hydrate (JP18);
            Rilmazafone hydrochloride dihydrate;
            Rilmazafone hydrochloride;
            Rhythmy (TN)
FORMULA     C21H20Cl2N6O3. 2H2O. HCl
EXACT_MASS  546.0952
MOL_WEIGHT  547.8194
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02970  CES substrate
REMARK      Therapeutic category: 1129
            Chemical structure group: DG01307
            Product (DG01307): D01564<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 7848627
            ChEBI: 32100
            LigandBox: D01564
ATOM        35
            1   N4y N    31.6779  -17.6593
            2   C8y C    30.5348  -18.4801
            3   N5x N    30.9600  -19.8196
            4   C8y C    32.3658  -19.8243
            5   N5x N    32.8005  -18.4879
            6   C8y C    31.6784  -16.2592
            7   C8y C    32.8916  -15.5668
            8   C8x C    32.8987  -14.1630
            9   C8y C    31.6926  -13.4514
            10  C8x C    30.4722  -14.1506
            11  C8x C    30.4652  -15.5546
            12  C1b C    29.3037  -17.8094
            13  C5a C    33.1887  -20.9594
            14  O5a O    32.6102  -22.2412
            15  C1a C    35.4036  -22.0964
            16  N1c N    34.5854  -20.9570
            17  C1a C    35.1593  -19.6834
            18  X   Cl   31.7016  -12.0545
            19  C5a C    34.0978  -16.2714
            20  O5a O    34.0909  -17.6681
            21  C8y C    35.3111  -15.5790
            22  C8x C    36.5126  -16.2896
            23  C8x C    37.7258  -15.5973
            24  C8x C    37.7329  -14.2004
            25  C8x C    36.5267  -13.4959
            26  C8y C    35.3135  -14.1882
            27  N1b N    28.1104  -18.5353
            28  C5a C    26.8850  -17.8648
            29  O5a O    26.8529  -16.4684
            30  C1b C    25.6915  -18.5909
            31  N1a N    24.4661  -17.9204
            32  X   Cl   34.0978  -13.4828
            33  X   Cl   40.4905  -20.0243
            34  O0  O    41.0440  -17.4895
            35  O0  O    41.0440  -17.4895
BOND        34
            1     4  13 1
            2     1   6 1
            3    16  17 1
            4     9  18 1
            5     7  19 1
            6    19  20 2
            7     2   3 2
            8    19  21 1
            9     1   2 1
            10    3   4 1
            11    4   5 2
            12    5   1 1
            13    2  12 1
            14   21  22 2
            15   22  23 1
            16   23  24 2
            17   24  25 1
            18   25  26 2
            19   26  21 1
            20    6   7 2
            21   12  27 1
            22    7   8 1
            23   27  28 1
            24    8   9 2
            25   28  29 2
            26    9  10 1
            27   28  30 1
            28   10  11 2
            29   30  31 1
            30   11   6 1
            31   26  32 1
            32   13  14 2
            33   15  16 1
            34   16  13 1
BRACKET     1    38.7800  -18.4800   38.7800  -16.5200
            1    41.5800  -16.5200   41.5800  -18.4800
            1  2
  ORIGINAL  1   34
  REPEAT    1   35
///
ENTRY       D01565                      Drug
NAME        Indometacin farnesil (JAN);
            Infree (TN)
FORMULA     C34H40ClNO4
EXACT_MASS  561.2646
MOL_WEIGHT  562.1387
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      Therapeutic category: 1145
            ATC code: C01EB03 M01AB01 M02AA23 S01BC01
            Chemical structure group: DG00241
            Product (DG00241): D00141<JP/US> D01565<JP> D02110<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Indole acetic acid derivative
            Active form of prodrug: Indometacin [DR:D00141]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 85801-02-1
            PubChem: 7848628
            ChEBI: 31698
            LigandBox: D01565
            NIKKAJI: J23.009J
ATOM        40
            1   C8y C    16.2574  -17.8893
            2   C8y C    16.2492  -19.3361
            3   C1a C    17.5115  -20.0708
            4   C7a C    18.7741  -17.9038
            5   C1b C    17.5200  -17.1691
            6   C8y C    13.9595  -19.2253
            7   C8y C    13.9595  -17.8952
            8   N4y N    15.1153  -19.8944
            9   C8x C    12.7964  -19.8806
            10  C8x C    12.7964  -17.2188
            11  C5a C    15.1109  -21.2096
            12  C8x C    11.6544  -19.2253
            13  C8y C    11.6544  -17.8952
            14  C8y C    14.2929  -21.6415
            15  O2a O    10.5135  -17.2397
            16  C8x C    13.1448  -20.9522
            17  C8x C    14.2567  -22.9696
            18  C1a C     9.3716  -17.9090
            19  C8x C    11.9779  -21.5907
            20  C8x C    13.1052  -23.6075
            21  C8y C    11.9640  -22.9158
            22  X   Cl   10.8157  -23.5599
            23  O7a O    20.0364  -17.1837
            24  O6a O    18.7741  -19.3505
            25  C1b C    21.2913  -17.9168
            26  C2b C    22.5538  -17.1966
            27  C2c C    23.8087  -17.9297
            28  C1b C    25.0712  -17.2094
            29  C1a C    23.8013  -19.3831
            30  C1b C    26.3262  -17.9427
            31  C2b C    27.5885  -17.2224
            32  C2c C    28.8436  -17.9556
            33  C1b C    30.1059  -17.2353
            34  C1a C    28.8362  -19.4089
            35  C1b C    31.3608  -17.9686
            36  C2b C    32.6233  -17.2483
            37  C2c C    33.8783  -17.9815
            38  C1a C    35.1408  -17.2612
            39  C1a C    33.8708  -19.4348
            40  O5a O    16.3155  -21.9386
BOND        42
            1    14  16 2
            2    14  17 1
            3    15  18 1
            4    16  19 1
            5    17  20 2
            6    19  21 2
            7    21  22 1
            8    12  13 1
            9    20  21 1
            10    4   5 1
            11    4  23 1
            12    5   1 1
            13    4  24 2
            14   23  25 1
            15    1   2 2
            16   25  26 1
            17    2   3 1
            18   26  27 2
            19    6   7 2
            20   27  28 1
            21    6   8 1
            22   27  29 1
            23    6   9 1
            24   28  30 1
            25    7   1 1
            26   30  31 1
            27    7  10 1
            28   31  32 2
            29    8   2 1
            30   32  33 1
            31    8  11 1
            32   32  34 1
            33    9  12 2
            34   33  35 1
            35   10  13 2
            36   35  36 1
            37   11  14 1
            38   36  37 2
            39   37  38 1
            40   13  15 1
            41   37  39 1
            42   11  40 2
///
ENTRY       D01566                      Drug
NAME        Gusperimus trihydrochloride (USAN);
            Gusperimus hydrochloride (JAN);
            Spanidin (TN)
FORMULA     C17H37N7O3. 3HCl
EXACT_MASS  495.2258
MOL_WEIGHT  496.9036
REMARK      Therapeutic category: 3999
            ATC code: L04AA19
            Chemical structure group: DG00740
            Product (DG00740): D01566<JP>
EFFICACY    Immunosuppressant
COMMENT     Spergualin [CPD:C16747] analog
INTERACTION  
DBLINKS     CAS: 85468-01-5
            PubChem: 7848629
            ChEBI: 31661
            LigandBox: D01566
            NIKKAJI: J1.927.958H
ATOM        30
            1   C1b C    24.7376  -16.3216
            2   C1b C    25.9533  -17.0196
            3   C1b C    27.1616  -16.3216
            4   C1b C    28.3699  -17.0120
            5   C1b C    29.5782  -16.3141
            6   C1b C    30.7939  -17.0046
            7   N1b N    32.0022  -16.3067
            8   C2c C    33.2106  -16.9971
            9   N1a N    34.4188  -16.2991
            10  N2a N    33.2139  -18.4005
            11  C5a C    23.5252  -17.0255
            12  N1b N    22.3094  -16.3276
            13  O5a O    23.5286  -18.4273
            14  C1c C    22.3060  -14.9257
            15  O1a O    21.0903  -14.2278
            16  C5a C    23.5184  -14.2219
            17  O5a O    23.5148  -12.8198
            18  N1b N    24.7342  -14.9198
            19  C1b C    25.9463  -14.2157
            20  C1b C    27.1621  -14.9137
            21  C1b C    28.3744  -14.2098
            22  C1b C    29.5902  -14.9077
            23  N1b N    30.8026  -14.2038
            24  C1b C    32.0184  -14.9018
            25  C1b C    33.2308  -14.1979
            26  C1b C    34.4466  -14.8958
            27  N1a N    35.6589  -14.1920
            28  X   Cl   39.9885  -15.5623
            29  X   Cl   39.9885  -15.5623
            30  X   Cl   39.9885  -15.5623
BOND        26
            1    12  14 1
            2     1   2 1
            3    14  15 1
            4     2   3 1
            5    14  16 1
            6     3   4 1
            7    16  17 2
            8     4   5 1
            9    16  18 1
            10    5   6 1
            11   18  19 1
            12    6   7 1
            13   19  20 1
            14    7   8 1
            15   20  21 1
            16    8   9 1
            17   21  22 1
            18    8  10 2
            19   22  23 1
            20   23  24 1
            21    1  11 1
            22   24  25 1
            23   25  26 1
            24   11  12 1
            25   26  27 1
            26   11  13 2
BRACKET     1    38.3600  -16.3100   38.3600  -14.7700
            1    40.8100  -14.7700   40.8100  -16.3100
            1  3
  ORIGINAL  1   28
  REPEAT    1   29  30
///
ENTRY       D01567                      Drug
NAME        Ketophenylbutazone (JAN);
            Kebuzone (INN)
FORMULA     C19H18N2O3
EXACT_MASS  322.1317
MOL_WEIGHT  322.3578
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      ATC code: M01AA06
EFFICACY    Anti-inflammatory
COMMENT     Pyrazolone derivative, phenylbutazone type
INTERACTION  
DBLINKS     CAS: 853-34-9
            PubChem: 7848630
            ChEBI: 31749
            LigandBox: D01567
            NIKKAJI: J3.339A
ATOM        24
            1   C1y C    18.0168  -13.2525
            2   C1b C    19.4187  -13.2525
            3   C5x C    17.1758  -12.1310
            4   N1y N    15.8674  -12.5516
            5   N1y N    15.8674  -13.9534
            6   C5x C    17.1758  -14.3739
            7   C8x C    12.2226  -10.4489
            8   C8x C    12.2226  -11.8507
            9   C8x C    13.4376  -12.5516
            10  C8y C    14.6525  -11.8507
            11  C8x C    14.6525  -10.4489
            12  C8x C    13.4376   -9.7480
            13  C8x C    12.2226  -14.6543
            14  C8x C    12.2226  -16.0561
            15  C8x C    13.4376  -16.7570
            16  C8x C    14.6525  -16.0561
            17  C8y C    14.6525  -14.6543
            18  C8x C    13.4376  -13.9534
            19  C1b C    20.1196  -12.0385
            20  C5a C    21.5214  -12.0385
            21  O5a O    22.2219  -13.2518
            22  C1a C    22.2227  -10.8239
            23  O5x O    17.6009  -10.7952
            24  O5x O    17.6009  -15.7098
BOND        26
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17   5 1
            21    2  19 1
            22   19  20 1
            23   20  21 2
            24   20  22 1
            25    3  23 2
            26    6  24 2
///
ENTRY       D01568                      Drug
NAME        Cefpimizole sodium (JAN/USAN);
            Ajicef (TN)
FORMULA     C28H25N6O10S2. Na
EXACT_MASS  692.0971
MOL_WEIGHT  692.6521
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
REMARK      Same as: C13024
            Chemical structure group: DG01207
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 85287-61-2
            PubChem: 7848631
            ChEBI: 31376
            LigandBox: D01568
            NIKKAJI: J20.584B
ATOM        47
            1   Z   Na   27.4400  -26.2500 #+
            2   C1y C    15.8200  -23.0300
            3   N1y N    15.8200  -24.3600
            4   C2y C    17.0100  -25.0600
            5   C2y C    18.2700  -24.3600
            6   C1x C    18.2700  -23.0300
            7   S2x S    17.0100  -22.2600
            8   C1y C    14.4200  -23.0300
            9   C5x C    14.4200  -24.3600
            10  N1b N    13.2300  -22.2600
            11  C5a C    12.0400  -23.0300
            12  O5a O    12.0400  -24.3600
            13  O5x O    13.2300  -25.0600
            14  C1c C    10.8500  -22.2600
            15  C1b C    19.5300  -25.0600
            16  C6a C    17.0100  -26.4600
            17  O6a O    15.8200  -27.1600
            18  O6a O    18.2700  -27.1600 #-
            19  N1b N     9.6600  -23.0300
            20  C5a C     8.4700  -22.2600
            21  O5a O     8.4700  -20.8600
            22  N5y N    20.7200  -24.3600 #+
            23  C8x C    21.9800  -25.0600
            24  C8x C    23.1700  -24.3600
            25  C8y C    23.1700  -22.9600
            26  C8x C    21.9800  -22.1900
            27  C8x C    20.7200  -22.9600
            28  C1b C    24.4300  -22.1900
            29  C1b C    25.6200  -22.9600
            30  S4a S    26.8100  -22.1900
            31  O1d O    28.0000  -21.4900 #-
            32  O1d O    27.5100  -23.5200
            33  O1d O    26.1100  -21.0000
            34  C8y C    10.8500  -20.7900
            35  C8x C    12.0400  -20.0900
            36  C8x C    12.0400  -18.6900
            37  C8x C    10.8500  -17.9900
            38  C8x C     9.6600  -18.6900
            39  C8x C     9.6600  -20.0900
            40  C8y C     7.2100  -23.0300
            41  N4x N     6.0900  -22.1200
            42  C8x C     4.9000  -23.0300
            43  N5x N     5.3900  -24.3600
            44  C8y C     6.7900  -24.3600
            45  C6a C     7.6300  -25.4800
            46  O6a O     9.0300  -25.4800
            47  O6a O     7.0000  -26.7400
BOND        50
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16    4  16 1
            17   16  17 2
            18   16  18 1
            19   14  19 1
            20   19  20 1
            21   20  21 2
            22   15  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   30  33 2
            35   14  34 1 #Down
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   34  39 1
            42   20  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   40  44 2
            48   44  45 1
            49   45  46 1
            50   45  47 2
///
ENTRY       D01569                      Drug
NAME        Cloperastine fendizoate (JP18);
            Hustazol (TN)
FORMULA     C20H24ClNO. C20H14O4
EXACT_MASS  647.2439
MOL_WEIGHT  648.1864
REMARK      Therapeutic category: 2229
            ATC code: R05DB21
            Chemical structure group: DG01091
            Product (DG01091): D01569<JP> D01609<JP>
EFFICACY    Antitussive
COMMENT     Diphenhydramine derivative
DBLINKS     CAS: 85187-37-7
            PubChem: 7848632
            ChEBI: 31419
            LigandBox: D01569
            NIKKAJI: J312.035J
ATOM        47
            1   C8x C    25.8434  -12.6978
            2   C8x C    25.8434  -14.0958
            3   C8x C    27.0571  -14.7949
            4   C8x C    28.2637  -14.0958
            5   C8y C    28.2637  -12.6978
            6   C8y C    27.0571  -11.9987
            7   C5a C    29.4748  -11.9996
            8   C8y C    30.6852  -12.6996
            9   C8x C    30.6785  -14.0957
            10  C8y C    31.8889  -14.7956
            11  C8y C    33.1002  -14.0975
            12  C8x C    33.1012  -12.6995
            13  C8x C    31.8909  -11.9994
            14  C6a C    27.0588  -10.6006
            15  O6a O    28.2704   -9.9031
            16  O6a O    25.8488   -9.9001
            17  O5a O    29.4760  -10.6015
            18  O1a O    34.3104  -14.7974
            19  C8y C    31.8878  -16.1937
            20  C8x C    30.6789  -16.8819
            21  C8x C    30.6779  -18.2799
            22  C8x C    31.8880  -18.9798
            23  C8x C    33.0994  -18.2818
            24  C8x C    33.1004  -16.8837
            25  C1c C    19.0338  -16.1765
            26  C8y C    17.8216  -16.8766
            27  C8y C    20.2576  -16.8766
            28  O2a O    19.0396  -14.7761
            29  C8x C    17.8216  -18.2770
            30  C8x C    16.6153  -16.1765
            31  C8x C    20.2458  -18.2770
            32  C8x C    21.4638  -16.1765
            33  C1b C    20.2576  -14.0760
            34  C8x C    16.6153  -18.9773
            35  C8x C    15.4033  -16.8766
            36  C8x C    21.4580  -18.9773
            37  C8x C    22.6760  -16.8766
            38  C8x C    15.4033  -18.2770
            39  C8y C    22.6700  -18.2770
            40  X   Cl   23.8878  -18.9833
            41  C1b C    21.4460  -14.7638
            42  N1y N    22.6369  -14.0778
            43  C1x C    23.8250  -14.7655
            44  C1x C    25.0382  -14.0668
            45  C1x C    25.0397  -12.6668
            46  C1x C    23.8516  -11.9791
            47  C1x C    22.6384  -12.6778
BOND        51
            1    20  21 1
            2    21  22 2
            3    22  23 1
            4    23  24 2
            5    24  19 1
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    8   9 2
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13   8 1
            16    6   1 1
            17    6  14 1
            18   14  15 2
            19    5   7 1
            20   14  16 1
            21   10  19 1
            22    7  17 2
            23    7   8 1
            24   11  18 1
            25    1   2 2
            26   19  20 2
            27   25  26 1
            28   25  27 1
            29   25  28 1
            30   26  29 1
            31   26  30 2
            32   27  31 2
            33   27  32 1
            34   28  33 1
            35   29  34 2
            36   30  35 1
            37   31  36 1
            38   32  37 2
            39   34  38 1
            40   36  39 2
            41   35  38 2
            42   37  39 1
            43   39  40 1
            44   33  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   42  47 1
///
ENTRY       D01570                      Drug
NAME        Iofetamine hydrochloride I 123 (USAN);
            N-Isopropyl-p-iodoamphetamine (123I) hydrochloride (JAN);
            Spectamine (TN)
FORMULA     C12H18IN. HCl
EXACT_MASS  335.0262
MOL_WEIGHT  339.6434
REMARK      Therapeutic category: 4300
            ATC code: V09AB01
            Product: D01570<JP>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 85068-76-4
            PubChem: 7848633
            ChEBI: 31708
            LigandBox: D01570
            NIKKAJI: J2.205.760J J2.219.798C
ATOM        15
            1   C8y C    16.3100  -15.3300
            2   C1b C    17.5000  -14.6300
            3   C8x C    15.1200  -14.6300
            4   C8x C    16.3100  -16.6600
            5   C1c C    18.6900  -15.3300
            6   C8x C    13.9300  -15.3300
            7   C8x C    15.1200  -17.3600
            8   N1b N    19.8800  -14.6300
            9   C1a C    18.6900  -16.6600
            10  C8y C    13.9300  -16.6600
            11  C1c C    21.0000  -15.3300
            12  C1a C    22.1900  -14.6300
            13  C1a C    21.0000  -16.6600
            14  X   I    12.3200  -17.7100
            15  X   Cl   24.9900  -16.2400
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13    7  10 1
            14   10  14 1
///
ENTRY       D01571                      Drug
NAME        Moxisylyte hydrochloride (JAN);
            Opilon (TN)
FORMULA     C16H25NO3. HCl
EXACT_MASS  315.1601
MOL_WEIGHT  315.8355
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
REMARK      ATC code: C04AX10 G04BE06
            Chemical structure group: DG00287
EFFICACY    Vasodilator (peripheral), alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 964-52-3
            PubChem: 7848634
            ChEBI: 31868
            LigandBox: D01571
            NIKKAJI: J245.482C
ATOM        21
            1   C8y C    32.0672  -17.4899
            2   C8y C    30.8551  -18.1949
            3   C8x C    32.0672  -16.0912
            4   O2a O    33.2795  -18.1949
            5   C8x C    29.6371  -17.4899
            6   C1c C    30.8551  -19.5936
            7   C8y C    30.8551  -15.3918
            8   C1b C    34.4974  -17.4899
            9   C8y C    29.6428  -16.0971
            10  C1a C    30.8492  -13.9874
            11  C1b C    35.7097  -18.1949
            12  O7a O    28.4365  -15.3977
            13  N1c N    36.9277  -17.4899
            14  C7a C    27.2244  -16.0971
            15  C1a C    26.0063  -15.3977
            16  O6a O    27.2244  -17.4958
            17  C1a C    36.9262  -16.0955
            18  C1a C    38.1361  -18.1857
            19  C1a C    29.6477  -20.2908
            20  C1a C    32.0627  -20.2908
            21  X   Cl   42.3890  -17.8004
BOND        20
            1     2   5 1
            2     2   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 2
            6     7  10 1
            7     8  11 1
            8     9  12 1
            9    11  13 1
            10   12  14 1
            11   14  15 1
            12   14  16 2
            13    7   9 1
            14   13  17 1
            15   13  18 1
            16    1   2 2
            17    6  19 1
            18    1   3 1
            19    6  20 1
            20    1   4 1
///
ENTRY       D01572                      Drug
NAME        Pralidoxime iodide (JAN/USAN);
            Pam (TN)
FORMULA     C7H9N2O. I
EXACT_MASS  263.976
MOL_WEIGHT  264.0636
REMARK      Therapeutic category: 3929
            ATC code: V03AB04
            Chemical structure group: DG01153
            Product (DG01153): D00469<US> D01572<JP>
EFFICACY    Antidote (organicphosphorus compound), Acetylcholinesterase (AChE) reactivator
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 94-63-3
            PubChem: 7848635
            ChEBI: 32038
            LigandBox: D01572
            NIKKAJI: J516.806F
ATOM        11
            1   C8y C    22.4722  -18.2513
            2   N5y N    21.2626  -17.5442 #+
            3   C8x C    22.4722  -19.6478
            4   C2b C    23.6875  -17.5442
            5   C8x C    20.0473  -18.2513
            6   C1a C    21.2626  -16.1594
            7   C8x C    21.2626  -20.3547
            8   N2b N    24.8853  -18.2513
            9   C8x C    20.0473  -19.6478
            10  O1b O    26.1066  -17.5442
            11  X   I    19.0124  -17.3806 #-
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     8  10 1
            10    7   9 1
///
ENTRY       D01573                      Drug
NAME        Etilefrine hydrochloride (JP18);
            Etilefrine hydrochloride (TN)
FORMULA     C10H15NO2. HCl
EXACT_MASS  217.087
MOL_WEIGHT  217.6925
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
REMARK      Therapeutic category: 2119
            ATC code: C01CA01
            Chemical structure group: DG00210
            Product (DG00210): D01573<JP>
EFFICACY    Antihypotensive, Cardiotonic, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 943-17-9
            PubChem: 7848636
            ChEBI: 31582
            LigandBox: D01573
            NIKKAJI: J237.911B
ATOM        14
            1   C8y C    27.7200  -15.6100
            2   C8x C    27.7200  -17.0100
            3   C8x C    28.9100  -17.7100
            4   C8x C    30.1000  -17.0100
            5   C8y C    30.1000  -15.6100
            6   C8x C    28.9100  -14.9100
            7   C1c C    31.2900  -14.9100
            8   C1b C    32.5500  -15.6100
            9   N1b N    33.7400  -14.9100
            10  C1b C    34.9300  -15.6100
            11  C1a C    36.1900  -14.9100
            12  O1a O    31.2900  -13.5100
            13  O1a O    26.4600  -14.9100
            14  X   Cl   34.7900  -17.0800
BOND        13
            1     5   7 1
            2     7   8 1
            3     1   2 2
            4     8   9 1
            5     2   3 1
            6     9  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10    7  12 1
            11    5   6 2
            12    1  13 1
            13    6   1 1
///
ENTRY       D01574                      Drug
NAME        Methyl L-cysteine hydrochloride (JAN);
            Mecysteine hydrochloride;
            L-Methylcysteine hydrochloride;
            Visclair (TN)
FORMULA     C4H9NO2S. HCl
EXACT_MASS  171.0121
MOL_WEIGHT  171.6457
EFFICACY    Mucolytic, Expectorant
COMMENT     Cysteine derivative
DBLINKS     CAS: 18598-63-5
            PubChem: 7848637
            ChEBI: 31806
            LigandBox: D01574
            NIKKAJI: J231.143G
ATOM        9
            1   X   Cl   37.2108  -17.1497
            2   C1a C    28.1400  -16.4500
            3   O7a O    29.3524  -17.1500
            4   C7a C    30.5649  -16.4500
            5   C1c C    31.7773  -17.1500
            6   C1b C    32.9897  -16.4500
            7   S1a S    34.2022  -17.1500
            8   O6a O    30.5649  -15.0502
            9   N1a N    31.7773  -18.5500
BOND        7
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     4   8 2
            7     5   9 1 #Down
///
ENTRY       D01575                      Drug
NAME        Dequalinium chloride (JAN/INN);
            Nordman (TN)
FORMULA     C30H40N4. 2Cl
EXACT_MASS  526.263
MOL_WEIGHT  527.5714
REMARK      Therapeutic category: 2399
            ATC code: D08AH01 G01AC05 R02AA02
            Chemical structure group: DG00426
            Product (DG00426): D01575<JP>
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quinoline derivative, Quaternary ammonium compound
DBLINKS     CAS: 522-51-0
            PubChem: 7848638
            ChEBI: 31466
            LigandBox: D01575
            NIKKAJI: J276.264A
ATOM        36
            1   X   Cl   12.0400  -17.6400 #-
            2   X   Cl   21.4900  -23.0300 #-
            3   N5y N    10.2200  -20.7900 #+
            4   C8y C     9.0300  -20.0900
            5   C8x C     7.7700  -20.8600
            6   C8y C     7.7700  -22.2600
            7   C8y C     9.0300  -22.9600
            8   C8y C    10.2200  -22.1900
            9   C1a C     9.0300  -18.7600
            10  N1a N     6.5800  -22.9600
            11  C8x C     9.0300  -24.3600
            12  C8x C    10.2200  -24.9900
            13  C8x C    11.4100  -24.2900
            14  C8x C    11.4100  -22.8900
            15  C1b C    11.4100  -20.0900
            16  C1b C    12.6000  -20.7900
            17  C1b C    13.7900  -20.0900
            18  C1b C    14.9800  -20.7900
            19  C1b C    16.1700  -20.0900
            20  C1b C    17.3600  -20.7900
            21  C1b C    18.5500  -20.0900
            22  C1b C    19.7400  -20.7900
            23  C1b C    20.9300  -20.0900
            24  C1b C    22.1200  -20.7900
            25  N5y N    23.3800  -20.0900 #+
            26  C8y C    24.5700  -20.7900
            27  C8x C    25.7600  -20.0900
            28  C8y C    25.7600  -18.6900
            29  C8y C    24.5700  -17.9900
            30  C8y C    23.3800  -18.6900
            31  C1a C    24.5700  -22.1900
            32  N1a N    27.0200  -17.9900
            33  C8x C    24.5700  -16.5900
            34  C8x C    23.3800  -15.8900
            35  C8x C    22.0500  -16.5900
            36  C8x C    22.0500  -17.9900
BOND        37
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     4   9 1
            8     6  10 1
            9     7  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13    8  14 2
            14    3  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   26  31 1
            32   28  32 1
            33   29  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   30  36 2
///
ENTRY       D01576                      Drug
NAME        Oxeladin citrate (JAN)
FORMULA     C20H33NO3. C6H8O7
EXACT_MASS  527.273
MOL_WEIGHT  527.6044
REMARK      ATC code: R05DB09
            Chemical structure group: DG01086
EFFICACY    Antitussive
DBLINKS     CAS: 52432-72-1
            PubChem: 7848639
            ChEBI: 31945
            LigandBox: D01576
            NIKKAJI: J299.477A
ATOM        37
            1   C8y C    22.2966  -16.8952
            2   C1d C    23.5078  -17.5893
            3   C7a C    24.7190  -16.8881
            4   O7a O    25.9302  -17.5822
            5   C1b C    27.1414  -16.8810
            6   C1b C    28.3526  -17.5752
            7   O2a O    29.5638  -16.8740
            8   C1b C    30.7750  -17.5681
            9   C1b C    31.9862  -16.8669
            10  N1c N    33.1974  -17.5609
            11  C1b C    34.4086  -16.8597
            12  O6a O    24.7159  -15.4857
            13  C1b C    24.7190  -18.2906
            14  C1b C    22.2896  -18.2834
            15  C1a C    22.2816  -19.6859
            16  C1a C    24.7173  -19.6930
            17  C8x C    22.3622  -15.4993
            18  C8x C    21.0810  -14.8050
            19  C8x C    19.8742  -15.5069
            20  C8x C    19.8788  -16.9029
            21  C8x C    21.0900  -17.5970
            22  C1a C    35.6241  -17.5596
            23  C1b C    33.2005  -18.9634
            24  C1a C    34.4166  -19.6621
            25  C1d C    42.5849  -16.9743
            26  C1b C    41.3715  -17.6718
            27  C1b C    43.7983  -17.6658
            28  C6a C    43.2766  -15.7549
            29  O1a O    41.8755  -15.7549
            30  C6a C    40.1639  -16.9801
            31  C6a C    43.7866  -19.0669
            32  O6a O    42.5672  -14.5357
            33  O6a O    44.6835  -15.7549
            34  O6a O    38.9506  -17.6835
            35  O6a O    40.1521  -15.5792
            36  O6a O    45.0000  -19.7703
            37  O6a O    42.5672  -19.7644
BOND        36
            1     9  10 1
            2     1  17 2
            3    17  18 1
            4    18  19 2
            5    19  20 1
            6    20  21 2
            7    21   1 1
            8     4   5 1
            9    11  22 1
            10   10  11 1
            11   10  23 1
            12   23  24 1
            13    3  12 2
            14    5   6 1
            15    2  13 1
            16    2   3 1
            17    2  14 1
            18    6   7 1
            19   14  15 1
            20   13  16 1
            21    7   8 1
            22    3   4 1
            23    8   9 1
            24    1   2 1
            25   25  26 1
            26   25  27 1
            27   25  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 2
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 2
///
ENTRY       D01577                      Drug
NAME        Bronopol (JAN/INN)
FORMULA     C3H6BrNO4
EXACT_MASS  198.948
MOL_WEIGHT  199.988
REMARK      Same as: C13034
EFFICACY    Pharmaceutic aid (antiseptic)
DBLINKS     CAS: 52-51-7
            PubChem: 7848640
            ChEBI: 31306
            LigandBox: D01577
            NIKKAJI: J1.911I
ATOM        9
            1   O1a O    17.1250  -14.8048
            2   C1b C    18.3365  -14.1034
            3   C1d C    19.5479  -14.7976
            4   N2b N    20.7594  -14.0962 #+
            5   O3a O    21.9709  -14.7905 #-
            6   C1b C    18.3295  -15.4919
            7   X   Br   20.7594  -15.4990
            8   O1a O    18.3224  -16.8946
            9   O3a O    20.7563  -12.6935
BOND        8
            1     4   5 1
            2     2   3 1
            3     3   6 1
            4     1   2 1
            5     3   7 1
            6     3   4 1
            7     6   8 1
            8     4   9 2
///
ENTRY       D01578                      Drug
NAME        Pranoprofen (JP18/INN);
            Elicapric (TN)
FORMULA     C15H13NO3
EXACT_MASS  255.0895
MOL_WEIGHT  255.2686
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      Therapeutic category: 1149 1319
            ATC code: S01BC09
            Product: D01578<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 52549-17-4
            PubChem: 7848641
            ChEBI: 32040
            LigandBox: D01578
            NIKKAJI: J9.293B
ATOM        19
            1   C8x C    23.5900  -26.2500
            2   C8x C    23.5900  -24.8500
            3   C8x C    24.7800  -24.1500
            4   N5x N    24.7800  -26.9500
            5   C8y C    25.9700  -26.2500
            6   C8y C    25.9700  -24.8500
            7   C1x C    27.2300  -24.1500
            8   O2x O    27.2300  -26.9500
            9   C8y C    28.4200  -26.2500
            10  C8y C    28.4200  -24.8500
            11  C8x C    29.6100  -24.1500
            12  C8y C    30.8700  -24.7800
            13  C8x C    30.8700  -26.1800
            14  C8x C    29.6800  -26.8800
            15  C1c C    32.0600  -24.0800
            16  C1a C    32.0600  -22.6800
            17  C6a C    33.2500  -24.7800
            18  O6a O    34.4400  -24.0800
            19  O6a O    33.2500  -26.1800
BOND        21
            1     5   4 2
            2     4   1 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    5   6 1
            13   12  15 1
            14    6   7 1
            15   15  16 1
            16    7  10 1
            17   15  17 1
            18    9   8 1
            19   17  18 1
            20    8   5 1
            21   17  19 2
///
ENTRY       D01579                      Drug
NAME        Osalmid (JAN/INN)
FORMULA     C13H11NO3
EXACT_MASS  229.0739
MOL_WEIGHT  229.2313
EFFICACY    Choleretic
DBLINKS     CAS: 526-18-1
            PubChem: 7848642
            ChEBI: 31938
            LigandBox: D01579
            NIKKAJI: J2.063J
ATOM        17
            1   C8x C    20.2580  -16.6354
            2   C8x C    20.2580  -15.2338
            3   C8x C    21.4747  -14.5331
            4   C8y C    22.6843  -15.2338
            5   C8y C    22.6843  -16.6354
            6   C8x C    21.4747  -17.3362
            7   C5a C    23.8986  -17.3351
            8   N1b N    25.1069  -16.6354
            9   C8y C    26.3173  -17.3362
            10  O5a O    23.9002  -18.7367
            11  C8x C    27.5294  -16.6383
            12  C8x C    28.7398  -17.3390
            13  C8y C    28.7381  -18.7377
            14  C8x C    27.5260  -19.4356
            15  C8x C    26.3156  -18.7348
            16  O1a O    23.8986  -14.5339
            17  O1a O    29.9511  -19.4398
BOND        18
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     7  10 2
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8     5   7 1
            9     9  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   9 1
            15    1   2 2
            16    4  16 1
            17    7   8 1
            18   13  17 1
///
ENTRY       D01580                      Drug
NAME        Lynestrenol (JAN/USAN)
FORMULA     C20H28O
EXACT_MASS  284.214
MOL_WEIGHT  284.4357
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C13037
            ATC code: G03AC02 G03DC03
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 52-76-6
            PubChem: 7848643
            ChEBI: 31790
            LigandBox: D01580
            NIKKAJI: J4.134C
ATOM        21
            1   C1x C    20.9556  -20.0583
            2   C1x C    20.9556  -21.4251
            3   C2x C    22.1422  -22.1085
            4   C1x C    22.1422  -19.3749
            5   C1y C    23.3217  -20.0583
            6   C2y C    23.3159  -21.4251
            7   C1x C    24.4967  -22.1136
            8   C1x C    25.6832  -21.4352
            9   C1y C    24.5083  -19.3801
            10  C1y C    25.6832  -20.0714
            11  C1x C    25.7056  -17.3450
            12  C1x C    24.5195  -18.0169
            13  C1z C    26.8807  -18.0361
            14  C1y C    26.8641  -19.3953
            15  C1x C    29.2881  -19.4238
            16  C1x C    29.2345  -18.0648
            17  C1z C    28.0659  -17.3710
            18  C3b C    29.2461  -16.6760
            19  O1a O    28.0588  -15.7194
            20  C3a C    30.4266  -15.9856
            21  C1a C    26.8714  -16.6690
BOND        24
            1    13  11 1
            2    11  12 1
            3    12   9 1
            4     2   3 1
            5     3   6 2
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9    13  14 1
            10   15  16 1
            11   16  17 1
            12   17  13 1
            13   14  15 1
            14    8  10 1
            15   17  18 1 #Down
            16    9   5 1
            17   17  19 1 #Up
            18    5   4 1
            19   18  20 3
            20    4   1 1
            21   13  21 1 #Up
            22    1   2 1
            23    9  10 1
            24   10  14 1
///
ENTRY       D01581                      Drug
NAME        Flufenamic acid (JAN/USAN/INN);
            Arlef (TN)
FORMULA     C14H10F3NO2
EXACT_MASS  281.0664
MOL_WEIGHT  281.2299
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      Same as: C13038
            ATC code: M01AG03
            Chemical structure group: DG00757
            Product (DG00757): D01823<JP> D03254<JP>
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 530-78-9
            PubChem: 7848644
            ChEBI: 42638
            PDB-CCD: FLF
            LigandBox: D01581
            NIKKAJI: J2.064H
ATOM        20
            1   C8x C    18.0229  -18.1131
            2   C8x C    18.0229  -19.5137
            3   C8x C    19.2388  -20.2140
            4   C8x C    20.4475  -19.5137
            5   C8y C    20.4475  -18.1131
            6   C8y C    19.2388  -17.4128
            7   N1b N    21.6611  -17.4137
            8   C8y C    22.8735  -18.1148
            9   C8x C    22.8670  -19.5136
            10  C8x C    24.0794  -20.2147
            11  C8x C    25.2929  -19.5153
            12  C8y C    25.2939  -18.1146
            13  C8x C    24.0814  -17.4135
            14  C6a C    19.2405  -16.0122
            15  O6a O    20.4543  -15.3134
            16  O6a O    18.0285  -15.3104
            17  C1d C    26.5013  -17.4187
            18  X   F    27.7238  -16.7323
            19  X   F    25.8102  -16.2189
            20  X   F    27.2104  -18.6459
BOND        21
            1     5   6 1
            2     6   1 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13   8 2
            9     5   7 1
            10    1   2 1
            11    7   8 1
            12    6  14 1
            13    2   3 2
            14   14  15 1
            15    3   4 1
            16   14  16 2
            17    4   5 2
            18   12  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
///
ENTRY       D01582                      Drug
NAME        Acemetacin (JP18/INN);
            Rantudil (TN)
FORMULA     C21H18ClNO6
EXACT_MASS  415.0823
MOL_WEIGHT  415.8237
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      Therapeutic category: 1145
            ATC code: M01AB11
            Product: D01582<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Indole acetic acid derivative
            Active form of prodrug: Indometacin [DR:D00141]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 53164-05-9
            PubChem: 7848645
            ChEBI: 31162
            LigandBox: D01582
            NIKKAJI: J3.194A
ATOM        29
            1   C8y C    21.9781  -18.5377
            2   C8y C    21.9712  -20.0070
            3   C1a C    23.2493  -20.7477
            4   C7a C    24.5276  -18.5570
            5   C1b C    23.2564  -17.8092
            6   C8y C    19.6486  -19.8923
            7   C8y C    19.6486  -18.5426
            8   N4y N    20.8227  -20.5704
            9   C8x C    18.4682  -20.5587
            10  C8x C    18.4682  -17.8584
            11  C5a C    20.8020  -21.9407
            12  C8x C    17.3130  -19.8923
            13  C8y C    17.3130  -18.5426
            14  C8y C    19.9721  -22.3753
            15  O2a O    16.1585  -17.8830
            16  C8x C    18.8103  -21.6822
            17  C8x C    19.9398  -23.7251
            18  C1a C    14.9963  -18.5614
            19  C8x C    17.6276  -22.3322
            20  C8x C    18.7702  -24.3744
            21  C8y C    17.6107  -23.6731
            22  X   Cl   16.4534  -24.3307
            23  O7a O    25.8057  -17.8216
            24  O6a O    24.5276  -20.0193
            25  C1b C    27.0775  -18.5680
            26  C6a C    28.3627  -17.8398
            27  O6a O    29.6345  -18.5792
            28  O6a O    28.3690  -16.3649
            29  O5a O    21.9719  -22.6604
BOND        31
            1     6   8 1
            2     6   9 1
            3     7   1 1
            4     7  10 1
            5     8   2 1
            6     8  11 1
            7     9  12 2
            8    10  13 2
            9    11  14 1
            10   13  15 1
            11   14  16 2
            12   14  17 1
            13   15  18 1
            14   16  19 1
            15   17  20 2
            16   19  21 2
            17   21  22 1
            18   12  13 1
            19   20  21 1
            20    4   5 1
            21    4  23 1
            22    5   1 1
            23    4  24 2
            24   23  25 1
            25    1   2 2
            26   25  26 1
            27    2   3 1
            28   26  27 1
            29    6   7 2
            30   26  28 2
            31   11  29 2
///
ENTRY       D01583                      Drug
NAME        Pirfenidone (JAN/USAN/INN);
            Esbriet (TN)
FORMULA     C12H11NO
EXACT_MASS  185.0841
MOL_WEIGHT  185.2218
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AX05
            Product: D01583<JP/US>
EFFICACY    Analgesic, Antifibrotic, Anti-inflammatory, Antipyretic
  DISEASE   Idiopathic pulmonary fibrosis [DS:H01299]
COMMENT     Phenylpyridine derivative
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
            IL1 [HSA:3552 3553] [KO:K04383 K04519]
            IL6 [HSA:3569] [KO:K05405]
            CCL2 [HSA:6347] [KO:K14624]
            IL10 [HSA:3586] [KO:K05443]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565], CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 53179-13-8
            PubChem: 7848646
            ChEBI: 32016
            LigandBox: D01583
            NIKKAJI: J10.084F
ATOM        14
            1   C8x C    27.6234  -19.5554
            2   C8x C    27.6234  -18.1551
            3   C8y C    26.4078  -17.4550
            4   C8x C    25.1992  -18.1551
            5   N4y N    25.1992  -19.5554
            6   C8y C    26.4078  -20.2556
            7   C1a C    26.4061  -16.0546
            8   O5x O    26.4061  -21.6559
            9   C8y C    23.9862  -20.2547
            10  C8x C    22.7759  -19.5520
            11  C8x C    21.5627  -20.2512
            12  C8x C    21.5617  -21.6515
            13  C8x C    22.7739  -22.3527
            14  C8x C    23.9872  -21.6533
BOND        15
            1     3   7 1
            2     1   2 2
            3     6   8 2
            4     2   3 1
            5     5   9 1
            6     3   4 2
            7     4   5 1
            8     5   6 1
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
///
ENTRY       D01584                      Drug
NAME        Anetholtrithion (JAN);
            Athenentol (TN)
FORMULA     C10H8OS3
EXACT_MASS  239.9737
MOL_WEIGHT  240.3649
REMARK      ATC code: A16AX02
EFFICACY    Salivation accelaletor
DBLINKS     CAS: 532-11-6
            PubChem: 7848647
            ChEBI: 31221
            LigandBox: D01584
            NIKKAJI: J33.400F
ATOM        14
            1   C8y C    26.8196  -15.7388
            2   S3x S    27.2553  -14.4085
            3   S3x S    26.1198  -13.5827
            4   C8y C    24.9844  -14.4085
            5   C8x C    25.4199  -15.7388
            6   C8y C    21.3551  -12.3031
            7   C8x C    21.3551  -13.7028
            8   C8x C    22.5703  -14.4027
            9   C8y C    23.7783  -13.7028
            10  C8x C    23.7783  -12.3031
            11  C8x C    22.5703  -11.6033
            12  O2a O    20.1432  -11.6026
            13  C1a C    18.9308  -12.3019
            14  S0  S    27.6410  -16.8722
BOND        15
            1     3   4 1
            2     4   5 2
            3     5   1 1
            4     6   7 2
            5     7   8 1
            6     8   9 2
            7     9  10 1
            8    10  11 2
            9    11   6 1
            10    9   4 1
            11    6  12 1
            12    1   2 1
            13   12  13 1
            14    2   3 1
            15    1  14 2
///
ENTRY       D01585                      Drug
NAME        Exalamide (JAN/INN)
FORMULA     C13H19NO2
EXACT_MASS  221.1416
MOL_WEIGHT  221.2955
EFFICACY    Antifungal
DBLINKS     CAS: 53370-90-4
            PubChem: 7848648
            ChEBI: 31585
            LigandBox: D01585
            NIKKAJI: J3.195J
ATOM        16
            1   C8x C    17.3445  -18.1251
            2   C8x C    17.3445  -19.5277
            3   C8x C    18.5621  -20.2290
            4   C8x C    19.7726  -19.5277
            5   C8y C    19.7726  -18.1251
            6   C8y C    18.5621  -17.4238
            7   C5a C    18.5638  -16.0213
            8   N1a N    19.7794  -15.3215
            9   O5a O    17.3501  -15.3184
            10  O2a O    20.9785  -17.4308
            11  C1b C    22.1898  -18.1321
            12  C1b C    23.4011  -17.4380
            13  C1b C    24.6124  -18.1392
            14  C1b C    25.8237  -17.4451
            15  C1b C    27.0351  -18.1464
            16  C1a C    28.2464  -17.4521
BOND        16
            1     7   8 1
            2     2   3 1
            3     7   9 2
            4     3   4 2
            5     5  10 1
            6     4   5 1
            7    10  11 1
            8     5   6 2
            9    11  12 1
            10    6   1 1
            11   12  13 1
            12   13  14 1
            13    6   7 1
            14   14  15 1
            15    1   2 2
            16   15  16 1
///
ENTRY       D01586                      Drug
NAME        Diethylaminoethyl diphenylhydroxypropionate hydrochloride (JAN)
FORMULA     C21H27NO3. HCl
EXACT_MASS  377.1758
MOL_WEIGHT  377.9049
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 53421-38-8
            PubChem: 7848649
            ChEBI: 31480
            LigandBox: D01586
ATOM        26
            1   C8x C    22.6218  -18.4902
            2   C8x C    22.6218  -19.8905
            3   C8x C    23.8375  -20.5907
            4   C8x C    25.0460  -19.8905
            5   C8y C    25.0460  -18.4902
            6   C8x C    23.8375  -17.7900
            7   C1d C    26.2590  -17.7909
            8   C8y C    27.4713  -18.4919
            9   C8x C    27.4646  -19.8903
            10  C8x C    28.6769  -20.5914
            11  C8x C    29.8902  -19.8920
            12  C8x C    29.8912  -18.4917
            13  C8x C    28.6789  -17.7907
            14  C1b C    26.2602  -16.3906
            15  C7a C    27.4733  -15.6913
            16  O6a O    27.4745  -14.2910
            17  O7a O    28.6856  -16.3925
            18  O1a O    25.0466  -17.0909
            19  C1b C    29.9148  -15.6841
            20  C1b C    31.1062  -16.3735
            21  N1c N    32.2967  -15.6874
            22  C1b C    33.4852  -16.3751
            23  C1b C    32.2981  -14.2803
            24  C1a C    34.6772  -15.6883
            25  C1a C    33.4901  -13.5934
            26  X   Cl   33.1100  -18.6200
BOND        26
            1    11  12 1
            2    12  13 2
            3    13   8 1
            4     6   1 1
            5     7  14 1
            6    14  15 1
            7     5   7 1
            8    15  16 2
            9     7   8 1
            10   15  17 1
            11    1   2 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16    8   9 2
            17    9  10 1
            18   10  11 2
            19    7  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   22  24 1
            26   23  25 1
///
ENTRY       D01587                      Drug
NAME        Tricaprilin (JAN/USAN)
FORMULA     C27H50O6
EXACT_MASS  470.3607
MOL_WEIGHT  470.6823
REMARK      Same as: C13044
EFFICACY    Dementia therapeutic agent, Pharmaceutic aid (excipient, solvent)
COMMENT     Treatment of Alzheimer's disease
DBLINKS     CAS: 538-23-8
            PubChem: 7848650
            ChEBI: 76978
            LigandBox: D01587
            NIKKAJI: J54.226A
ATOM        33
            1   O6a O    20.2891  -19.9867
            2   C7a C    20.2942  -18.5867
            3   C7a C    15.4372  -15.7760
            4   O7a O    16.6490  -16.4783
            5   O6a O    15.4395  -14.3725
            6   O6a O    21.5075  -12.2850
            7   O7a O    20.2913  -14.3805
            8   C7a C    21.5026  -13.6857
            9   C1b C    17.8657  -15.7786
            10  C1c C    19.0776  -16.4809
            11  O7a O    19.0781  -17.8780
            12  C1b C    20.2935  -15.7798
            13  C1b C    22.7180  -14.3924
            14  C1b C    23.9440  -13.6890
            15  C1b C    25.1648  -14.3981
            16  C1b C    26.3434  -13.7218
            17  C1b C    27.5356  -14.4144
            18  C1b C    28.7282  -13.7301
            19  C1a C    29.9132  -14.4186
            20  C1b C    21.4992  -17.8975
            21  C1b C    22.7116  -18.6040
            22  C1b C    23.8961  -17.9263
            23  C1b C    25.0834  -18.6183
            24  C1b C    26.2802  -17.9336
            25  C1b C    27.4613  -18.6219
            26  C1a C    28.6612  -17.9354
            27  C1b C    14.2594  -16.4532
            28  C1b C    13.0624  -15.7591
            29  C1b C    11.8734  -16.4427
            30  C1b C    10.6854  -15.7538
            31  C1b C     9.4919  -16.4400
            32  C1b C     8.3061  -15.7525
            33  C1a C     7.1115  -16.4394
BOND        32
            1     3   5 2
            2     2   1 2
            3     7   8 1
            4     8   6 2
            5     9  10 1
            6    10  11 1
            7    11   2 1
            8     3   4 1
            9    10  12 1
            10   12   7 1
            11    9   4 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    2  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    3  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
///
ENTRY       D01588                      Drug
NAME        Domiphen bromide (JAN/USAN/INN);
            Oradol (TN)
FORMULA     C22H40NO. Br
EXACT_MASS  413.2293
MOL_WEIGHT  414.4631
REMARK      Therapeutic category: 2399
            ATC code: A01AB06
            Product: D01588<JP>
EFFICACY    Anti-infective (dental)
COMMENT     Cationic surfactant
DBLINKS     CAS: 538-71-6
            PubChem: 7848651
            ChEBI: 31514
            LigandBox: D01588
            NIKKAJI: J244.241H
ATOM        25
            1   C8x C    19.1100  -15.7500
            2   C8x C    19.1100  -14.3500
            3   C8x C    20.3700  -13.6500
            4   C8y C    21.5600  -14.3500
            5   C8x C    21.5600  -15.7500
            6   C8x C    20.3700  -16.4500
            7   O2a O    22.7500  -13.6500
            8   C1b C    23.9400  -14.3500
            9   C1b C    25.1300  -13.6500
            10  N1d N    26.3200  -14.3500 #+
            11  C1b C    27.7200  -13.6500
            12  C1b C    28.9100  -14.3500
            13  C1b C    30.1700  -13.6500
            14  C1a C    31.3600  -14.3500
            15  C1a C    26.3200  -15.7500
            16  C1a C    26.3200  -12.8100
            17  X   Br   24.1500  -15.4700 #-
            18  C1b C    27.7200  -13.6500
            19  C1b C    28.9100  -14.3500
            20  C1b C    27.7200  -13.6500
            21  C1b C    28.9100  -14.3500
            22  C1b C    27.7200  -13.6500
            23  C1b C    28.9100  -14.3500
            24  C1b C    27.7200  -13.6500
            25  C1b C    28.9100  -14.3500
BOND        24
            1     5   6 2
            2     6   1 1
            3    13  14 1
            4     4   7 1
            5     7   8 1
            6     1   2 2
            7     8   9 1
            8     2   3 1
            9     9  10 1
            10    3   4 2
            11    4   5 1
            12   10  15 1
            13   10  16 1
            14   11  12 1
            15   12  13 1
            16   18  19 1
            17   11  19 1
            18   20  21 1
            19   18  21 1
            20   22  23 1
            21   20  23 1
            22   24  25 1
            23   22  25 1
            24   24  10 1
BRACKET     1    27.6500  -15.1200   27.6500  -13.1600
            1    29.3300  -13.1600   29.3300  -15.1200
            1  5
  ORIGINAL  1   11  12
  REPEAT    1   18  19  20  21  22  23  24  25
///
ENTRY       D01589                      Drug
NAME        Mabuterol hydrochloride (JAN);
            Broncholin (TN)
FORMULA     C13H18ClF3N2O. HCl
EXACT_MASS  346.0827
MOL_WEIGHT  347.204
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 54240-36-7
            PubChem: 7848652
            ChEBI: 31791
            LigandBox: D01589
            NIKKAJI: J245.493I
ATOM        21
            1   C8y C    15.8900  -12.1800
            2   C8y C    15.8900  -13.5800
            3   C8x C    17.1024  -14.2800
            4   C8y C    18.3149  -13.5800
            5   C8x C    18.3149  -12.1800
            6   C8y C    17.1024  -11.4800
            7   N1a N    14.6776  -11.4800
            8   X   Cl   14.6776  -14.2800
            9   C1d C    17.1024  -10.0800
            10  X   F    17.1024   -8.6800
            11  X   F    15.6800  -10.0800
            12  X   F    18.4800  -10.0800
            13  C1c C    19.5460  -14.2910
            14  C1b C    20.7512  -13.5953
            15  O1a O    19.5457  -15.6799
            16  N1b N    21.9335  -14.2781
            17  C1d C    23.1275  -13.5888
            18  C1a C    24.3399  -12.8888
            19  C1a C    22.4171  -12.3578
            20  C1a C    23.8165  -14.7828
            21  X   Cl   28.6300  -14.0000
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    4  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   17  20 1
///
ENTRY       D01590                      Drug
NAME        Ethyl linoleate (JAN)
FORMULA     C20H36O2
EXACT_MASS  308.2715
MOL_WEIGHT  308.4986
EFFICACY    Pharmaceutic aid (emollient)
DBLINKS     CAS: 544-35-4
            PubChem: 7848653
            ChEBI: 31572
            LigandBox: D01590
            NIKKAJI: J6.415G
ATOM        22
            1   C1b C    29.2173  -18.0752
            2   C1b C    30.4286  -17.3739
            3   C1b C    31.6398  -18.0752
            4   C1b C    32.8510  -17.3739
            5   C1a C    34.0623  -18.0752
            6   C2b C    28.0061  -17.3739
            7   C2b C    24.1811  -17.3739
            8   C1b C    25.3924  -18.0752
            9   C2b C    26.6036  -17.3739
            10  C1a C     9.4550  -18.0752
            11  C1b C    10.6662  -17.3739
            12  O7a O    11.8775  -18.0752
            13  C7a C    13.0887  -17.3739
            14  C1b C    14.3000  -18.0752
            15  C1b C    15.5112  -17.3739
            16  C1b C    16.7224  -18.0752
            17  C1b C    17.9337  -17.3739
            18  C1b C    19.1449  -18.0752
            19  C1b C    20.3562  -17.3739
            20  C1b C    21.5674  -18.0752
            21  C2b C    22.7786  -17.3739
            22  O6a O    13.0887  -15.9715
BOND        21
            1     2   3 1
            2    12  13 1
            3    13  14 1
            4     7   8 1
            5    14  15 1
            6     3   4 1
            7    15  16 1
            8     8   9 1
            9    16  17 1
            10    1   2 1
            11   17  18 1
            12    4   5 1
            13   18  19 1
            14   10  11 1
            15   19  20 1
            16    6   1 1
            17   20  21 1
            18   11  12 1
            19   13  22 2
            20   21   7 2
            21    9   6 2
///
ENTRY       D01591                      Drug
NAME        Ethyl 4-nitrophenyl ethylphosphonate (JAN);
            p-Nitrophenyl-o-ethyl ethylphosphonate
FORMULA     C10H14NO5P
EXACT_MASS  259.061
MOL_WEIGHT  259.1956
REMARK      Same as: C13048
EFFICACY    Miotic
COMMENT     Organophosphorus compound
DBLINKS     CAS: 546-71-4
            PubChem: 7848654
            ChEBI: 32353
            LigandBox: D01591
            NIKKAJI: J6.430K
ATOM        17
            1   C8x C    20.2501  -14.6584
            2   C8y C    20.2501  -13.2572
            3   C8x C    19.0338  -12.5567
            4   C8x C    17.8246  -13.2572
            5   C8y C    17.8246  -14.6584
            6   C8x C    19.0338  -15.3589
            7   N2b N    21.4631  -12.5562 #+
            8   O3a O    22.6769  -13.2560
            9   O3a O    21.4624  -11.1550 #-
            10  O2b O    16.6106  -15.3581
            11  P1b P    15.4028  -14.6584
            12  O2b O    14.1927  -15.3520
            13  O3b O    16.6199  -13.9649
            14  C1b C    14.1927  -13.9578
            15  C1b C    12.9784  -14.6570
            16  C1a C    14.1944  -12.5567
            17  C1a C    11.7677  -15.3621
BOND        17
            1     2   3 1
            2     7   9 1
            3     3   4 2
            4     5  10 1
            5     4   5 1
            6    10  11 1
            7     5   6 2
            8    11  12 1
            9    12  15 1
            10    6   1 1
            11   11  13 2
            12   11  14 1
            13    2   7 1
            14    1   2 2
            15   14  16 1
            16    7   8 2
            17   15  17 1
///
ENTRY       D01592                      Drug
NAME        Betahistine mesilate (JP18);
            Suzutolon (TN)
FORMULA     (CH4SO3)2. C8H12N2
EXACT_MASS  328.0763
MOL_WEIGHT  328.4056
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01556  Histamine receptor H3 antagonist
REMARK      Therapeutic category: 1339
            ATC code: N07CA01
            Chemical structure group: DG01004
            Product (DG01004): D01592<JP>
EFFICACY    Antivertigo, Vasodilator, Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
            HRH3 [HSA:11255] [KO:K04151]
INTERACTION  
DBLINKS     CAS: 54856-23-4
            PubChem: 7848655
            ChEBI: 31274
            LigandBox: D01592
            NIKKAJI: J257.163C J327.458F
ATOM        20
            1   S4a S    31.4297  -18.3999
            2   O1d O    31.4368  -16.9981
            3   O1d O    31.4368  -19.8017
            4   C1a C    30.0279  -18.3999
            5   O1d O    32.8316  -18.3999
            6   C8x C    27.0676  -18.9723
            7   C8x C    27.0676  -17.5705
            8   N5x N    25.8507  -16.8695
            9   C8y C    24.6409  -17.5705
            10  C8x C    24.6409  -18.9723
            11  C8x C    25.8507  -19.6732
            12  C1b C    23.4356  -16.8764
            13  C1b C    22.2250  -17.5774
            14  N1b N    21.0143  -16.8836
            15  C1a C    19.8036  -17.5846
            16  S4a S    31.4297  -18.3999
            17  C1a C    30.0279  -18.3999
            18  O1d O    32.8316  -18.3999
            19  O1d O    31.4368  -16.9981
            20  O1d O    31.4368  -19.8017
BOND        18
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11   6 1
            7     9  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11    1   4 1
            12    1   5 1
            13    1   2 2
            14    1   3 2
            15   16  17 1
            16   16  18 1
            17   16  19 2
            18   16  20 2
BRACKET     1    28.3500  -20.0900   28.3500  -16.3800
            1    34.2300  -16.3800   34.2300  -20.0900
            1  2
  ORIGINAL  1    1   4   5   2   3
  REPEAT    1   16  17  18  19  20
///
ENTRY       D01593                      Drug
NAME        Nimetazepam (JAN/INN);
            Erimin (TN)
FORMULA     C16H13N3O3
EXACT_MASS  295.0957
MOL_WEIGHT  295.2927
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CD15
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 2011-67-8
            PubChem: 7848656
            ChEBI: 31912
            LigandBox: D01593
            NIKKAJI: J4.431H
ATOM        22
            1   C2y C    15.6734  -10.8594
            2   C8y C    14.8313   -9.7498
            3   C8y C    15.1665   -8.3930
            4   N1y N    16.4275   -7.8149
            5   N2x N    17.0792  -10.8846
            6   C5x C    17.6811   -8.4372
            7   C1x C    17.9676   -9.8059
            8   C8x C    14.1594   -7.4246
            9   C8x C    12.8174   -7.8127
            10  C8y C    12.4822   -9.1695
            11  C8x C    13.4893  -10.1376
            12  O5x O    18.7252   -7.5028
            13  N2b N    11.1174   -9.5639 #+
            14  C8y C    15.0389  -12.1091
            15  C8x C    13.6373  -12.1091
            16  C8x C    12.9373  -13.3216
            17  C8x C    13.6373  -14.5340
            18  C8x C    15.0389  -14.5340
            19  C8x C    15.7389  -13.3216
            20  C1a C    16.4492   -6.4400
            21  O3a O    11.1174  -10.9639
            22  O3a O    10.0189   -8.7383 #-
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22    4  20 1
            23   13  21 2
            24   13  22 1
///
ENTRY       D01594                      Drug
NAME        Bendazac (JAN/USAN/INN);
            Iwazac (TN)
FORMULA     C16H14N2O3
EXACT_MASS  282.1004
MOL_WEIGHT  282.294
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      Therapeutic category: 2649
            ATC code: M02AA11 S01BC07
            Chemical structure group: DG00765
            Product (DG00765): D01594<JP>
EFFICACY    Anti-inflammatory
COMMENT     Acetic acid derivative
INTERACTION  
DBLINKS     CAS: 20187-55-7
            PubChem: 7848657
            ChEBI: 31257
            LigandBox: D01594
            NIKKAJI: J3.148H
ATOM        21
            1   C8x C    24.1839  -18.7918
            2   C8x C    22.9758  -18.0920
            3   C8x C    22.9758  -16.6920
            4   C8x C    24.1839  -15.9921
            5   C8y C    25.3992  -18.0920
            6   C8y C    25.4024  -16.6915
            7   N4y N    26.7353  -16.2619
            8   N5x N    27.5555  -17.3967
            9   C8y C    26.7300  -18.5276
            10  C1b C    26.7353  -14.8619
            11  O2a O    26.7300  -19.9276
            12  C8y C    27.9607  -14.1546
            13  C1b C    27.9597  -20.6374
            14  C6a C    29.1442  -19.9531
            15  C8x C    29.1437  -14.8378
            16  C8x C    30.3562  -14.1380
            17  C8x C    30.3565  -12.7380
            18  C8x C    29.1735  -12.0548
            19  C8x C    27.9610  -12.7546
            20  O6a O    30.3372  -20.6417
            21  O6a O    29.1441  -18.5502
BOND        23
            1     5   1 1
            2     1   2 2
            3     2   3 1
            4     3   4 2
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9   5 1
            10    4   6 1
            11    7  10 1
            12    9  11 1
            13   10  12 1
            14   11  13 1
            15   13  14 1
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   12  19 1
            22   14  20 1
            23   14  21 2
///
ENTRY       D01595                      Drug
NAME        Phenyliodoundecynoate (JAN)
FORMULA     C17H21IO2
EXACT_MASS  384.0586
MOL_WEIGHT  384.2519
EFFICACY    Antifungal
DBLINKS     CAS: 2020-25-9
            PubChem: 7848658
            ChEBI: 31994
            LigandBox: D01595
            NIKKAJI: J186.731H
ATOM        20
            1   C8x C    15.5299  -19.1738
            2   C8x C    15.5299  -20.5752
            3   C8x C    16.7465  -21.2760
            4   C8x C    17.9560  -20.5752
            5   C8y C    17.9560  -19.1738
            6   C8x C    16.7465  -18.4731
            7   O7a O    19.1702  -18.4739
            8   C7a C    20.3833  -19.1755
            9   C1b C    21.5887  -18.4731
            10  C1b C    22.7990  -19.1738
            11  C1b C    24.0094  -18.4731
            12  C1b C    25.2198  -19.1738
            13  C1b C    26.4301  -18.4731
            14  C1b C    27.6404  -19.1738
            15  C1b C    28.8508  -18.4731
            16  C1b C    30.0611  -19.1738
            17  O6a O    20.3856  -20.5769
            18  C3b C    31.2755  -18.4744
            19  C3b C    32.4901  -17.7752
            20  X   I    33.7047  -17.0759
BOND        20
            1     9  10 1
            2     4   5 1
            3    10  11 1
            4     5   6 2
            5    11  12 1
            6     6   1 1
            7    12  13 1
            8    13  14 1
            9     5   7 1
            10   14  15 1
            11    1   2 2
            12   15  16 1
            13    7   8 1
            14    8  17 2
            15    2   3 1
            16   16  18 1
            17    8   9 1
            18   18  19 3
            19    3   4 2
            20   19  20 1
///
ENTRY       D01596                      Drug
NAME        Oxytetracycline hydrochloride (JP18/USP);
            Terramycin (TN)
FORMULA     C22H24N2O9. HCl
EXACT_MASS  496.1249
MOL_WEIGHT  496.8949
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C13055
            Therapeutic category: 2760
            ATC code: D06AA03 G01AA07 J01AA06 S01AA04
            Chemical structure group: DG00397
            Product (DG00397): D01596<JP>
            Product (mixture): D02144<JP> D04776<JP>
EFFICACY    Antibacterial, Antirickettsial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 2058-46-0
            PubChem: 7848659
            ChEBI: 31953
            LigandBox: D01596
            NIKKAJI: J203.665G
ATOM        34
            1   C1y C    26.2393  -17.1862
            2   C1z C    26.2160  -18.5600
            3   C1y C    25.0576  -16.4877
            4   C1y C    27.4383  -16.5110
            5   C2y C    25.0283  -19.2352
            6   C5x C    27.3976  -19.2644
            7   O1a O    26.2043  -19.9279
            8   C1y C    23.8527  -17.1629
            9   O1a O    25.0459  -14.8225
            10  C2y C    28.6141  -17.2154
            11  N1c N    27.4558  -15.1373
            12  C2y C    23.8410  -18.5367
            13  O1a O    25.0867  -20.6147
            14  C2y C    28.5965  -18.5949
            15  O5x O    27.3742  -20.6380
            16  C1z C    22.6652  -16.4643
            17  O1a O    29.8247  -16.5459
            18  C1a C    28.6606  -14.4621
            19  C1a C    27.4675  -13.4726
            20  C5x C    22.6535  -19.2235
            21  C5a C    29.7840  -19.2992
            22  C8y C    21.4662  -17.1512
            23  C1a C    22.6711  -14.6711
            24  C8y C    21.4603  -18.5309
            25  O5x O    22.6478  -20.6031
            26  N1a N    30.9831  -18.6298
            27  O5a O    29.7606  -20.6787
            28  C8x C    20.2729  -16.4643
            29  C8y C    20.2729  -19.2178
            30  C8x C    19.0797  -17.1512
            31  C8x C    19.0797  -18.5309
            32  O1a O    20.2787  -20.5972
            33  O1a O    21.4534  -15.7647
            34  X   Cl   33.7400  -16.5200
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up
///
ENTRY       D01597                      Drug
NAME        Clothiapine (USAN);
            Clotiapine (JAN/INN);
            Entumin (TN)
FORMULA     C18H18ClN3S
EXACT_MASS  343.091
MOL_WEIGHT  343.8736
REMARK      ATC code: N05AH06
EFFICACY    Antipsychotic
INTERACTION  
DBLINKS     CAS: 2058-52-8
            PubChem: 7848660
            ChEBI: 31424
            LigandBox: D01597
            NIKKAJI: J3.697H
ATOM        23
            1   C2y C    15.8834  -14.2894
            2   C8y C    15.0413  -13.1798
            3   C8y C    15.3765  -11.8230
            4   S2x S    16.6375  -11.2449
            5   N2x N    17.2892  -14.3146
            6   C8y C    17.8911  -11.8672
            7   C8y C    18.1776  -13.2359
            8   C8x C    14.3694  -10.8546
            9   C8x C    13.0274  -11.2427
            10  C8y C    12.6922  -12.5995
            11  C8x C    13.6993  -13.5676
            12  C8x C    19.5088  -13.6730
            13  C8x C    20.5530  -12.7386
            14  C8x C    20.2666  -11.3699
            15  C8x C    18.9352  -10.9328
            16  X   Cl   11.3274  -12.9939
            17  N1y N    15.2489  -15.5391
            18  C1x C    13.8473  -15.5391
            19  C1x C    13.1465  -16.7529
            20  N1y N    13.8473  -17.9669
            21  C1x C    15.2489  -17.9669
            22  C1x C    15.9497  -16.7529
            23  C1a C    13.1403  -19.1909
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
///
ENTRY       D01598                      Drug
NAME        Calcium L-aspartate hydrate (JAN);
            Calcium L-aspartate;
            Aspara-CA (TN)
FORMULA     (C4H6NO4)2. 3H2O. Ca
EXACT_MASS  358.0537
MOL_WEIGHT  358.3133
CLASS       Gastrointestinal agent
             DG01980  Calcium
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3214
            Product: D01598<JP>
EFFICACY    Antihypocalcemia, Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 21059-46-1
            PubChem: 7848661
            LigandBox: D01598
            NIKKAJI: J62.327J
ATOM        22
            1   C6a C    23.9129  -18.4110
            2   C1b C    22.7272  -17.7135
            3   C1c C    21.5416  -18.4110
            4   C6a C    20.4258  -17.7135
            5   O6a O    19.2401  -18.4110 #-
            6   O6a O    20.4258  -16.3884
            7   O6a O    23.9129  -19.7361
            8   N1a N    21.5416  -19.7361 #+
            9   O6a O    25.4472  -17.5043 #-
            10  Z   Ca   29.6421  -17.1032 #2+
            11  O0  O    31.1743  -20.2263
            12  C6a C    23.9129  -18.4110
            13  O6a O    23.9129  -19.7361
            14  O6a O    25.4472  -17.5043 #-
            15  C1b C    22.7272  -17.7135
            16  C1c C    21.5416  -18.4110
            17  N1a N    21.5416  -19.7361 #+
            18  C6a C    20.4258  -17.7135
            19  O6a O    19.2401  -18.4110 #-
            20  O6a O    20.4258  -16.3884
            21  O0  O    31.1743  -20.2263
            22  O0  O    31.1743  -20.2263
BOND        16
            1     4   5 1
            2     4   6 2
            3     2   3 1
            4     1   7 2
            5     3   8 1 #Down
            6     3   4 1
            7     1   9 1
            8     1   2 1
            9    18  19 1
            10   18  20 2
            11   15  16 1
            12   12  13 2
            13   16  17 1 #Down
            14   16  18 1
            15   12  14 1
            16   12  15 1
BRACKET     1    17.9900  -21.0000   17.9900  -15.1900
            1    27.0200  -15.1900   27.0200  -21.0000
            1  2
  ORIGINAL  1    1   7   9   2   3   8   4   5   6
  REPEAT    1   12  13  14  15  16  17  18  19  20
            2    29.1900  -21.0000   29.1900  -19.1800
            2    31.7100  -19.1800   31.7100  -21.0000
            2  3
  ORIGINAL  2   11
  REPEAT    2   21  22
///
ENTRY       D01599                      Drug
NAME        Gliclazide (JP18/INN);
            Glimicron (TN)
FORMULA     C15H21N3O3S
EXACT_MASS  323.1304
MOL_WEIGHT  323.4105
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      Therapeutic category: 3961
            ATC code: A10BB09
            Product: D01599<JP>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 21187-98-4
            PubChem: 7848662
            ChEBI: 31654
            PDB-CCD: GCZ
            LigandBox: D01599
            NIKKAJI: J3.151H
ATOM        22
            1   S4a S    16.8000  -16.3800
            2   C8y C    15.6100  -17.0800
            3   N1b N    18.2700  -17.0800
            4   O3c O    17.5700  -15.1900
            5   O3c O    15.8200  -15.1200
            6   C8x C    14.4200  -16.3800
            7   C8x C    15.6100  -18.4100
            8   C5a C    19.4600  -16.3800
            9   C8x C    13.2300  -17.0800
            10  C8x C    14.4200  -19.1100
            11  N1b N    20.6500  -17.0100
            12  C8y C    13.2300  -18.4100
            13  C1a C    12.0400  -19.1100
            14  N1y N    21.7700  -16.3100
            15  C1x C    21.7700  -14.9100
            16  C1x C    23.1000  -16.7300
            17  C1y C    23.9400  -15.6100
            18  C1y C    23.1000  -14.4900
            19  C1x C    23.9400  -13.3000
            20  C1x C    25.2700  -13.7900
            21  C1x C    25.2700  -15.1900
            22  O5a O    19.4600  -14.9800
BOND        24
            1     6   9 2
            2     7  10 1
            3     8  11 1
            4     9  12 1
            5    12  13 1
            6    10  12 2
            7    11  14 1
            8     1   2 1
            9     1   3 1
            10   14  15 1
            11   15  18 1
            12   17  16 1
            13   16  14 1
            14    1   4 2
            15    1   5 2
            16    2   6 1
            17    2   7 2
            18    3   8 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  17 1
            24    8  22 2
///
ENTRY       D01600                      Drug
NAME        Diphenylpiperidinomethyldioxolan iodide (JAN);
            Anacolin;
            Gastrophyllin-A (TN)
FORMULA     C22H28NO2. I
EXACT_MASS  465.1165
MOL_WEIGHT  465.3677
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Antispasmodic
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 21216-78-4
            PubChem: 7848663
            ChEBI: 31507
            LigandBox: D01600
ATOM        26
            1   X   I    11.7622  -25.4134 #-
            2   O2x O    14.6300  -22.0500
            3   C1y C    13.4976  -22.8732
            4   C1x C    13.9307  -24.2046
            5   O2x O    15.3307  -24.2042
            6   C1z C    15.7629  -22.8726
            7   C8y C    15.7629  -21.4726
            8   C8y C    16.9753  -23.5726
            9   C1b C    12.2976  -22.1900
            10  N2y N    11.0851  -22.8900 #+
            11  C1x C     9.8727  -22.1900
            12  C1x C     8.6603  -22.8900
            13  C1x C     8.6603  -24.2900
            14  C1x C     9.8727  -24.9900
            15  C1x C    11.0851  -24.2900
            16  C1a C    11.0851  -21.4900
            17  C8x C    16.9581  -20.7826
            18  C8x C    16.9583  -19.3826
            19  C8x C    15.7459  -18.6825
            20  C8x C    14.5506  -19.3725
            21  C8x C    14.5505  -20.7725
            22  C8x C    16.9753  -24.9726
            23  C8x C    18.1878  -25.6726
            24  C8x C    19.4002  -24.9726
            25  C8x C    19.4002  -23.5726
            26  C8x C    18.1878  -22.8726
BOND        28
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  10 1
            16   10  16 1
            17    7  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22    7  21 1
            23    8  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28    8  26 1
///
ENTRY       D01601                      Drug
NAME        Acetylsulfamethoxazole (JAN)
FORMULA     C12H13N3O4S
EXACT_MASS  295.0627
MOL_WEIGHT  295.3143
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01785  Intermediate-acting sulfonamide
REMARK      Same as: C13061
            ATC code: J01EC01
            Chemical structure group: DG02848
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 21312-10-7
            PubChem: 7848664
            ChEBI: 31169
            LigandBox: D01601
            NIKKAJI: J226.185E
ATOM        20
            1   C8y C    26.8280  -18.3588
            2   S4a S    28.0408  -17.6547
            3   C8x C    26.8280  -19.7609
            4   C8x C    25.6210  -17.6547
            5   N1b N    29.2594  -18.3588
            6   C8x C    25.6210  -20.4589
            7   C8x C    24.4081  -18.3588
            8   C8y C    30.4722  -17.6547
            9   C8y C    24.4081  -19.7609
            10  C8x C    31.7953  -18.0832
            11  N5x N    30.4670  -16.2482
            12  N1b N    23.1896  -20.4589
            13  C8y C    32.6215  -16.9441
            14  O2x O    31.7881  -15.8162
            15  C5a C    21.9661  -19.7471
            16  C1a C    20.7380  -20.4507
            17  O5a O    21.9709  -18.3317
            18  O3c O    27.0640  -16.6883
            19  O3c O    29.0298  -16.6883
            20  C1a C    34.0106  -16.9378
BOND        21
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     5   8 1
            6     6   9 1
            7     8  10 1
            8     8  11 2
            9     9  12 1
            10   10  13 2
            11   11  14 1
            12    7   9 2
            13   13  14 1
            14   12  15 1
            15    1   2 1
            16   15  16 1
            17    1   3 1
            18   15  17 2
            19    2  18 2
            20    2  19 2
            21   13  20 1
///
ENTRY       D01602                      Drug
NAME        Mepitiostane (JP18/INN);
            Thioderon (TN)
FORMULA     C25H40O2S
EXACT_MASS  404.2749
MOL_WEIGHT  404.6489
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
            Hormonal agent
             DG01584  Estrogen receptor agonist
REMARK      Therapeutic category: 2499
            Product: D01602<JP>
EFFICACY    Antineoplastic, Estrogen receptor antagonist
COMMENT     Active form of prodrug: Epitiostanol [DR:D01265]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 21362-69-6
            PubChem: 7848665
            ChEBI: 31818
            LigandBox: D01602
            NIKKAJI: J3.463K
ATOM        28
            1   C1y C    27.4273  -19.3534
            2   C1y C    27.4273  -20.7246
            3   C1x C    28.6176  -21.4101
            4   C1x C    28.6176  -18.6677
            5   C1z C    29.8010  -19.3534
            6   C1y C    29.7952  -20.7246
            7   C1x C    30.9798  -21.4153
            8   C1x C    32.1702  -20.7347
            9   C1y C    30.9916  -18.6729
            10  C1y C    32.1703  -19.3665
            11  C1x C    32.1928  -16.6312
            12  C1x C    31.0027  -17.3054
            13  C1z C    33.3714  -17.3247
            14  C1y C    33.3550  -18.6882
            15  C1x C    35.7165  -18.7168
            16  C1x C    35.7331  -17.3534
            17  C1y C    34.5605  -16.6573
            18  O2a O    34.5771  -15.2861
            19  S2x S    26.2362  -20.0322
            20  C1a C    33.3623  -15.9531
            21  C1a C    29.7888  -17.9821
            22  C1x C    37.1301  -14.3675
            23  C1x C    37.5634  -13.0639
            24  C1x C    36.4510  -12.2549
            25  C1x C    35.3387  -13.0639
            26  C1z C    35.7654  -14.3673
            27  O2a O    36.5133  -15.5165
            28  C1a C    37.8827  -15.3732
BOND        33
            1     7   8 1
            2    13  14 1
            3    15  16 1
            4    16  17 1
            5    17  13 1
            6    14  15 1
            7     8  10 1
            8    17  18 1 #Up
            9     9   5 1
            10    1  19 1 #Down
            11    5   4 1
            12    4   1 1
            13   13  20 1 #Up
            14    1   2 1
            15    5  21 1 #Up
            16    9  10 1
            17   10  14 1
            18   13  11 1
            19   11  12 1
            20   12   9 1
            21    2   3 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  22 1
            27   18  26 1
            28    3   6 1
            29   26  27 1
            30    5   6 1
            31   27  28 1
            32    6   7 1
            33    2  19 1 #Down
///
ENTRY       D01603                      Drug
NAME        Bethanidine sulfate (JAN/USAN);
            Tenathan (TN)
FORMULA     (C10H16N3)2. SO4
EXACT_MASS  452.2206
MOL_WEIGHT  452.5709
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CC01
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            KCNJ1 [HSA:3758] [KO:K04995]
INTERACTION  
DBLINKS     CAS: 114-85-2
            PubChem: 7848666
            ChEBI: 31279
            LigandBox: D01603
            NIKKAJI: J388.816I
ATOM        31
            1   C8x C    15.8015  -17.8197
            2   C8x C    15.8015  -19.2199
            3   C8x C    17.0170  -19.9200
            4   C8x C    18.2254  -19.2199
            5   C8y C    18.2254  -17.8197
            6   C8x C    17.0170  -17.1196
            7   C1b C    19.4384  -17.1206
            8   N2b N    19.4396  -15.7205
            9   C2c C    20.6526  -15.0212
            10  N1b N    20.6538  -13.6210 #+
            11  N1b N    21.8647  -15.7222
            12  C1a C    23.0779  -15.0229
            13  C1a C    19.4517  -12.9260
            14  O1d O    26.3956  -15.6926 #-
            15  S4a S    27.7955  -15.6926
            16  O1d O    27.7884  -14.2926
            17  O1d O    29.1955  -15.6926 #-
            18  O1d O    27.7884  -17.0926
            19  C8x C    15.8015  -17.8197
            20  C8x C    15.8015  -19.2199
            21  C8x C    17.0170  -19.9200
            22  C8x C    18.2254  -19.2199
            23  C8y C    18.2254  -17.8197
            24  C1b C    19.4384  -17.1206
            25  N2b N    19.4396  -15.7205
            26  C2c C    20.6526  -15.0212
            27  N1b N    20.6538  -13.6210 #+
            28  C1a C    19.4517  -12.9260
            29  N1b N    21.8647  -15.7222
            30  C1a C    23.0779  -15.0229
            31  C8x C    17.0170  -17.1196
BOND        30
            1    14  15 1
            2    15  16 2
            3    15  17 1
            4    15  18 2
            5     5   7 1
            6     7   8 1
            7     8   9 2
            8     1   2 2
            9     9  10 1
            10    2   3 1
            11    3   4 2
            12    9  11 1
            13    4   5 1
            14    5   6 2
            15    6   1 1
            16   11  12 1
            17   10  13 1
            18   23  24 1
            19   24  25 1
            20   25  26 2
            21   19  20 2
            22   26  27 1
            23   20  21 1
            24   21  22 2
            25   26  29 1
            26   22  23 1
            27   23  31 2
            28   31  19 1
            29   29  30 1
            30   27  28 1
BRACKET     1    15.4700  -20.0900   15.4700  -12.2500
            1    24.9200  -12.2500   24.9200  -20.0900
            1  2
  ORIGINAL  1    1   2   3   4   5   7   8   9  10  13  11  12   6
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D01604                      Drug
NAME        Efonidipine hydrochloride ethanolate (JAN);
            Efonidipine hydrochloride ethanol;
            Efonidipine hydrochloride;
            NZ 105 ethanolate;
            Landel (TN)
FORMULA     C34H38N3O7P. C2H6O. HCl
EXACT_MASS  713.2633
MOL_WEIGHT  714.1846
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
              DG01573  Calcium channel T type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
REMARK      Therapeutic category: 2149
            Chemical structure group: DG01382
            Product (DG01382): D01604<JP>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 111011-76-8
            PubChem: 7848667
            ChEBI: 31532
            LigandBox: D01604
ATOM        49
            1   X   Cl   33.4838  -19.3127
            2   C1y C    27.1641  -14.0463
            3   C2y C    28.3578  -13.3441
            4   C2y C    25.9002  -13.3441
            5   C8y C    27.1641  -15.4507
            6   C2y C    28.3578  -11.9398
            7   C7a C    29.5515  -14.0463
            8   C2y C    25.9002  -11.9398
            9   P1b P    24.7064  -14.0463
            10  C8x C    28.3578  -16.1529
            11  C8x C    25.9002  -16.1529
            12  N1x N    27.1641  -11.2376
            13  C1a C    29.5515  -11.1674
            14  O7a O    30.7452  -13.3441
            15  O6a O    29.5515  -15.4507
            16  C1a C    24.7064  -11.2376
            17  C8y C    28.3578  -17.5573
            18  C8x C    25.9002  -17.5573
            19  C1b C    32.0092  -14.0463
            20  C8x C    27.1641  -18.2594
            21  N2b N    29.5515  -18.2594 #+
            22  C1b C    33.2029  -13.2739
            23  O3a O    30.9555  -17.4173
            24  O3a O    29.5515  -19.6638 #-
            25  O2x O    24.7064  -15.4507
            26  C1x C    23.4425  -16.1529
            27  C1z C    22.2488  -15.4507
            28  C1x C    22.2488  -14.0463
            29  O2x O    23.5127  -13.3441
            30  O3b O    24.7064  -12.6420
            31  N1c N    34.3966  -13.9761
            32  C1b C    35.6605  -13.3441
            33  C8y C    36.8543  -13.9761
            34  C8x C    38.0480  -13.3441
            35  C8x C    39.2417  -14.0463
            36  C8x C    39.2417  -15.3805
            37  C8x C    38.0480  -16.0827
            38  C8x C    36.8543  -15.3805
            39  C8y C    34.3968  -15.3805
            40  C8x C    35.5905  -16.0827
            41  C8x C    35.5905  -17.4870
            42  C8x C    34.3968  -18.1892
            43  C8x C    33.2031  -17.4870
            44  C8x C    33.2031  -16.0827
            45  C1a C    21.0338  -16.1456
            46  C1a C    21.0545  -14.7581
            47  C1a C    39.1012  -19.3127
            48  C1b C    37.9075  -18.6105
            49  O1a O    36.6436  -19.3127
BOND        51
            1    21  23 2
            2    21  24 1
            3     8  12 1
            4    18  20 2
            5     2   3 1
            6     2   4 1
            7     2   5 1
            8     9  25 1
            9    25  26 1
            10   26  27 1
            11   27  28 1
            12   28  29 1
            13   29   9 1
            14    3   6 2
            15    9  30 2
            16    3   7 1
            17    4   8 2
            18    4   9 1
            19   22  31 1
            20    5  10 1
            21   31  32 1
            22    5  11 2
            23   32  33 1
            24    6  12 1
            25    6  13 1
            26    7  14 1
            27    7  15 2
            28    8  16 1
            29   33  34 2
            30   34  35 1
            31   35  36 2
            32   36  37 1
            33   37  38 2
            34   38  33 1
            35   10  17 2
            36   31  39 1
            37   11  18 1
            38   14  19 1
            39   17  20 1
            40   17  21 1
            41   19  22 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  39 1
            48   27  45 1
            49   27  46 1
            50   47  48 1
            51   48  49 1
///
ENTRY       D01605                      Drug
NAME        Meticrane (JP18/INN);
            Arresten (TN)
FORMULA     C10H13NO4S2
EXACT_MASS  275.0286
MOL_WEIGHT  275.3445
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA09
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Sulfonamide derivative
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 1084-65-7
            PubChem: 7848668
            ChEBI: 31839
            LigandBox: D01605
            NIKKAJI: J7.246J
ATOM        17
            1   C1x C    11.4100  -18.1300
            2   C1x C    11.4100  -19.5300
            3   C1x C    12.6224  -20.2300
            4   C8y C    13.8349  -19.5300
            5   C8y C    13.8349  -18.1300
            6   S2x S    12.6224  -17.4300
            7   C8x C    15.0473  -20.2300
            8   C8y C    16.2597  -19.5300
            9   C8y C    16.2597  -18.1300
            10  C8x C    15.0473  -17.4300
            11  O3c O    13.6124  -16.4401
            12  O3c O    11.6325  -16.4401
            13  S4a S    17.4573  -17.4385
            14  N1a N    18.6697  -16.7385
            15  O3c O    16.7471  -16.2079
            16  O3c O    18.1465  -18.6327
            17  C1a C    17.4573  -20.2215
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    6  11 2
            13    6  12 2
            14    9  13 1
            15   13  14 1
            16   13  15 2
            17   13  16 2
            18    8  17 1
///
ENTRY       D01606                      Drug
NAME        Trimetazidine hydrochloride (JP18);
            Kyurinett (TN)
FORMULA     C14H22N2O3. 2HCl
EXACT_MASS  338.1164
MOL_WEIGHT  339.258
REMARK      Therapeutic category: 2171
            ATC code: C01EB15
            Chemical structure group: DG00244
            Product (DG00244): D01606<JP>
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 13171-25-0
            PubChem: 7848669
            ChEBI: 32262
            LigandBox: D01606
            NIKKAJI: J246.946D
ATOM        21
            1   X   Cl   32.7546  -18.2690
            2   C8x C    23.2896  -16.8726
            3   C8y C    23.2896  -18.2731
            4   C8y C    24.5055  -18.9734
            5   C8y C    25.7141  -18.2731
            6   C8y C    25.7141  -16.8726
            7   C8x C    24.5055  -16.1723
            8   O2a O    26.9274  -18.9725
            9   C1a C    28.1398  -18.2714
            10  O2a O    24.5072  -20.3739
            11  C1a C    25.7209  -21.0726
            12  O2a O    26.9276  -16.1732
            13  C1a C    26.9286  -14.7727
            14  C1b C    22.0771  -18.9739
            15  N1y N    20.8640  -18.2743
            16  C1x C    20.8638  -16.8714
            17  C1x C    19.6570  -16.1734
            18  N1x N    18.4437  -16.8729
            19  C1x C    18.4430  -18.2734
            20  C1x C    19.6555  -18.9744
            21  X   Cl   32.7546  -18.2690
BOND        20
            1     3   4 1
            2     5   8 1
            3     4   5 2
            4     8   9 1
            5     6  12 1
            6    12  13 1
            7     3  14 1
            8     5   6 1
            9    14  15 1
            10    4  10 1
            11    6   7 2
            12   10  11 1
            13    7   2 1
            14    2   3 2
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  15 1
            20   15  16 1
BRACKET     1    31.1500  -19.1800   31.1500  -17.2900
            1    33.6000  -17.2900   33.6000  -19.1800
            1  2
  ORIGINAL  1    1
  REPEAT    1   21
///
ENTRY       D01607                      Drug
NAME        Dimorpholamine (JP18);
            Theraptique (TN)
FORMULA     C20H38N4O4
EXACT_MASS  398.2893
MOL_WEIGHT  398.5401
REMARK      Therapeutic category: 2213
            Product: D01607<JP>
EFFICACY    Respiratory stimulant
COMMENT     Dimorpholamine derivative
DBLINKS     CAS: 119-48-2
            PubChem: 7848670
            ChEBI: 31501
            LigandBox: D01607
            NIKKAJI: J21.375F
ATOM        28
            1   C1x C    23.4671  -15.7755
            2   O2x O    23.4671  -17.1757
            3   C1x C    24.6827  -17.8758
            4   C1x C    25.8911  -17.1757
            5   N1y N    25.8911  -15.7755
            6   C1x C    24.6827  -15.0754
            7   C5a C    27.1042  -15.0762
            8   N1c N    28.3164  -15.7773
            9   C1b C    29.5295  -15.0781
            10  C1b C    30.7417  -15.7790
            11  N1c N    31.9549  -15.0799
            12  C5a C    33.1670  -15.7809
            13  N1y N    34.3802  -15.0816
            14  C1b C    28.3153  -17.1776
            15  C1b C    29.5275  -17.8785
            16  C1b C    29.5263  -19.2788
            17  C1a C    30.7385  -19.9797
            18  C1x C    35.5856  -15.7802
            19  C1x C    36.7988  -15.0810
            20  O2x O    36.7998  -13.6807
            21  C1x C    35.5878  -12.9798
            22  C1x C    34.3746  -13.6790
            23  O5a O    33.1660  -17.1811
            24  O5a O    27.1054  -13.6760
            25  C1b C    31.8859  -13.6797
            26  C1b C    30.6738  -12.9786
            27  C1b C    30.6748  -11.5783
            28  C1a C    29.4626  -10.8774
BOND        29
            1     8  14 1
            2     5   7 1
            3    14  15 1
            4     1   2 1
            5    15  16 1
            6     7   8 1
            7    16  17 1
            8     2   3 1
            9     8   9 1
            10    3   4 1
            11    9  10 1
            12    4   5 1
            13   13  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  13 1
            19   10  11 1
            20   12  23 2
            21    5   6 1
            22    7  24 2
            23   11  12 1
            24   11  25 1
            25    6   1 1
            26   25  26 1
            27   12  13 1
            28   26  27 1
            29   27  28 1
///
ENTRY       D01608                      Drug
NAME        Clobutinol Hydrochloride (JAN);
            Silomat (TN)
FORMULA     C14H22ClNO. HCl
EXACT_MASS  291.1157
MOL_WEIGHT  292.2445
REMARK      ATC code: R05DB03
            Chemical structure group: DG01082
EFFICACY    Antitussive
DBLINKS     CAS: 1215-83-4
            PubChem: 7848671
            ChEBI: 31416
            LigandBox: D01608
            NIKKAJI: J349.690B
ATOM        18
            1   X   Cl   29.1824  -14.7315
            2   C8x C    16.2320  -16.1770
            3   C8y C    16.2320  -17.5792
            4   C8x C    17.4493  -18.2803
            5   C8x C    18.6594  -17.5792
            6   C8y C    18.6594  -16.1770
            7   C8x C    17.4493  -15.4759
            8   C1b C    19.8650  -15.4759
            9   C1d C    21.0759  -16.1699
            10  C1c C    22.2869  -15.4688
            11  C1b C    23.4979  -16.1628
            12  N1c N    24.7089  -15.4617
            13  C1a C    25.9198  -16.1558
            14  X   Cl   15.0180  -18.2808
            15  C1a C    24.7058  -14.0595
            16  C1a C    22.2838  -14.0666
            17  O1a O    21.0790  -17.5721
            18  C1a C    21.0699  -14.7699
BOND        17
            1     8   9 1
            2     2   3 2
            3     9  10 1
            4     3   4 1
            5    10  11 1
            6     4   5 2
            7    11  12 1
            8     5   6 1
            9    12  13 1
            10    6   7 2
            11    3  14 1
            12    7   2 1
            13   12  15 1
            14   10  16 1
            15    6   8 1
            16    9  17 1
            17    9  18 1
///
ENTRY       D01609                      Drug
NAME        Cloperastine Hydrochloride (JP18);
            Hustazol (TN)
FORMULA     C20H24ClNO. HCl
EXACT_MASS  365.1313
MOL_WEIGHT  366.3246
REMARK      Therapeutic category: 2229
            ATC code: R05DB21
            Chemical structure group: DG01091
            Product (DG01091): D01569<JP> D01609<JP>
EFFICACY    Antitussive
COMMENT     Diphenhydramine derivative
DBLINKS     CAS: 14984-68-0
            PubChem: 7848672
            ChEBI: 31420
            LigandBox: D01609
            NIKKAJI: J252.946G
ATOM        24
            1   C1c C    22.8838  -16.1765
            2   C8y C    21.6716  -16.8766
            3   C8y C    24.1076  -16.8766
            4   O2a O    22.8896  -14.7761
            5   C8x C    21.6716  -18.2770
            6   C8x C    20.4653  -16.1765
            7   C8x C    24.0958  -18.2770
            8   C8x C    25.3138  -16.1765
            9   C1b C    24.1076  -14.0760
            10  C8x C    20.4653  -18.9773
            11  C8x C    19.2533  -16.8766
            12  C8x C    25.3080  -18.9773
            13  C8x C    26.5260  -16.8766
            14  C8x C    19.2533  -18.2770
            15  C8y C    26.5200  -18.2770
            16  X   Cl   27.7378  -18.9833
            17  C1b C    25.2960  -14.7638
            18  N1y N    26.4869  -14.0778
            19  C1x C    27.6750  -14.7655
            20  C1x C    28.8882  -14.0668
            21  C1x C    28.8897  -12.6668
            22  C1x C    27.7016  -11.9791
            23  C1x C    26.4884  -12.6778
            24  X   Cl   30.1000  -16.4500
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   11  14 2
            16   13  15 1
            17   15  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
///
ENTRY       D01610                      Drug
NAME        Potassium guaiacolsulfonate (JP18);
            Sulfogaiacol (INN)
FORMULA     C7H7O2. SO3K
EXACT_MASS  241.9651
MOL_WEIGHT  242.2908
REMARK      ATC code: R05CA09
            Chemical structure group: DG01068
EFFICACY    Expectorant
DBLINKS     CAS: 1321-14-8
            PubChem: 7848673
            ChEBI: 32033
///
ENTRY       D01611                      Drug
NAME        Polaprezinc (JP18/INN);
            Promac (TN)
FORMULA     C9H12N4O3. Zn
EXACT_MASS  288.0201
MOL_WEIGHT  289.6256
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Product: D01611<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 107667-60-7
            PubChem: 7848674
            ChEBI: 32024
            LigandBox: D01611
            NIKKAJI: J2.215.146K
ATOM        17
            1   C1b C    29.6978  -15.9218
            2   C5a C    30.9121  -16.6229
            3   N1b N    32.1265  -15.9218 #-
            4   C1c C    33.4601  -16.3551
            5   C6a C    34.2842  -15.2207
            6   O6a O    33.4601  -14.0863 #-
            7   O6a O    35.6571  -15.2207
            8   O5a O    30.9121  -18.0249
            9   C1b C    33.4601  -17.7573
            10  C8y C    34.6864  -18.4656
            11  C8x C    34.6864  -19.8678
            12  N5x N    36.0200  -20.3011
            13  C8x C    36.8442  -19.1667
            14  N4x N    36.0200  -18.0323
            15  C1b C    28.4835  -16.6229
            16  N1a N    27.2861  -15.9314
            17  Z   Zn   30.1885  -14.0990 #2+
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1 #Up
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   10  14 1
            15    1  15 1
            16   15  16 1
///
ENTRY       D01612                      Drug
NAME        Sodium picosulfate hydrate (JP18);
            Laxoberal (TN);
            Laxoberon (TN)
FORMULA     C18H13NO8S2. 2Na. H2O
EXACT_MASS  498.9984
MOL_WEIGHT  499.4225
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2359
            ATC code: A06AB08
            Chemical structure group: DG00072
            Product (DG00072): D01612<JP>
            Product (mixture): D10793<JP/US>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 7848675
            LigandBox: D01612
ATOM        32
            1   Z   Na   15.9961  -19.9629 #+
            2   Z   Na   34.3630  -20.0337 #+
            3   O2a O    30.2426  -21.3599
            4   S4a S    31.4552  -20.6517
            5   O1d O    32.1064  -21.9051
            6   O1d O    30.8743  -19.3702
            7   O1d O    32.7085  -20.0145 #-
            8   C8y C    29.0248  -20.6650
            9   C8x C    27.8183  -21.3769
            10  C8x C    26.6705  -20.6820
            11  C8y C    26.6401  -19.2799
            12  C8x C    27.8508  -18.5728
            13  C8x C    29.0686  -19.2677
            14  C1c C    25.4224  -18.5850
            15  C8y C    25.4155  -17.1829
            16  C8y C    24.2117  -19.2919
            17  C8x C    26.6274  -16.4796
            18  C8x C    26.6202  -15.0774
            19  C8x C    25.4026  -14.3826
            20  C8x C    24.1918  -15.0895
            21  N5x N    24.1988  -16.4916
            22  C8x C    23.0025  -18.5974
            23  C8x C    21.8385  -19.3045
            24  C8y C    21.8455  -20.7066
            25  C8x C    23.0164  -21.4015
            26  C8x C    24.2504  -20.6944
            27  O2a O    20.5879  -21.4135
            28  S4a S    19.3703  -20.7186
            29  O1d O    18.1467  -20.0145 #-
            30  O1d O    18.6730  -21.9351
            31  O1d O    20.0759  -19.5071
            32  O0  O    37.9225  -18.4230
BOND        31
            1     3   8 1
            2    14  16 1
            3     3   4 1
            4     4   5 2
            5     4   6 2
            6    15  17 2
            7    17  18 1
            8    18  19 2
            9    19  20 1
            10   20  21 2
            11   21  15 1
            12    8   9 2
            13    9  10 1
            14   10  11 2
            15   11  12 1
            16   12  13 2
            17   16  22 2
            18   22  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  16 1
            23   13   8 1
            24   24  27 1
            25    4   7 1
            26   27  28 1
            27   11  14 1
            28   28  29 1
            29   28  30 2
            30   14  15 1
            31   28  31 2
///
ENTRY       D01613                      Drug
NAME        Azasetron hydrochloride (JAN);
            Serotone (TN)
FORMULA     C17H20ClN3O3. HCl
EXACT_MASS  385.096
MOL_WEIGHT  386.2729
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
REMARK      Therapeutic category: 2391
            Chemical structure group: DG01521
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 123040-16-4
            PubChem: 7848676
            ChEBI: 31246
            LigandBox: D01613
            NIKKAJI: J392.758J
ATOM        25
            1   X   Cl   28.4703  -20.1965
            2   C1y C    20.3053  -18.2374
            3   N1b N    21.3698  -19.0891
            4   C5a C    22.5763  -19.0891
            5   C8y C    23.2151  -18.0245
            6   O5a O    23.2151  -20.2956
            7   C8y C    24.5635  -18.0245
            8   O2x O    25.2732  -19.3020
            9   C1x C    26.6926  -19.3020
            10  C5x C    27.4023  -18.0245
            11  N1y N    26.6926  -16.8180
            12  C8y C    25.2732  -16.8180
            13  C1x C    19.5956  -19.3020
            14  N1y N    18.1052  -18.3794
            15  C1x C    18.1052  -17.1729
            16  C1x C    16.6148  -19.2310
            17  C1y C    18.8859  -17.3858
            18  C1x C    18.8859  -16.3922
            19  C1x C    17.3245  -18.0955
            20  C8x C    24.5635  -15.5406
            21  C8y C    23.2151  -15.5406
            22  C8x C    22.5054  -16.7471
            23  X   Cl   22.5054  -14.2631
            24  O5x O    28.8217  -18.0245
            25  C1a C    27.3898  -15.5992
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     4   6 2
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 2
            12   13  14 1
            13   13   2 1
            14   14  15 1
            15   14  16 1
            16    2  17 1
            17   15  18 1
            18   16  19 1
            19   17  18 1
            20   17  19 1
            21   12  20 1
            22   20  21 2
            23   21  22 1
            24    5  22 2
            25   21  23 1
            26   10  24 2
            27   11  25 1
///
ENTRY       D01614                      Drug
NAME        Acetylkitasamycin (JP18);
            Neo-leucomycin H (TN)
FORMULA     C41H64NO16R
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Same as: C13074
            Chemical structure group: DG01203
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     R: See Acetylkitasamycin [CPD:C13074]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 178234-32-7
            PubChem: 7848677
            ChEBI: 31165
ATOM        59
            1   C1y C    22.2968  -22.1697
            2   C1y C    23.4014  -22.8158
            3   O2a O    21.1968  -22.8158
            4   C1y C    22.2968  -20.9008
            5   C1y C    24.5181  -22.1697
            6   N1c N    23.4014  -24.0917
            7   C1y C    20.0979  -23.4508
            8   O2x O    23.4014  -20.2656
            9   C1y C    24.5181  -20.9008
            10  O7a O    25.6239  -22.8158
            11  C1a C    24.5069  -24.7256
            12  C1a C    22.3026  -24.7256
            13  C1x C    20.0979  -24.7199
            14  O2x O    18.9810  -22.8158
            15  O2a O    26.7458  -18.0246
            16  C1z C    18.9810  -25.3660
            17  C1y C    17.8764  -23.4508
            18  C1y C    23.4097  -14.3748
            19  C1y C    17.8764  -24.7199
            20  C1a C    18.1198  -26.5845
            21  O1a O    19.8773  -26.7432
            22  C1a C    16.7821  -22.8158
            23  C1y C    23.3809  -13.0654
            24  C1y C    22.2585  -15.0382
            25  O2a O    16.7821  -25.3660
            26  C1x C    22.1948  -12.4249
            27  C1b C    24.4275  -12.4191
            28  C1y C    22.2873  -16.4155
            29  O2a O    21.1005  -14.4086
            30  C1y C    22.1948  -11.1390
            31  C4a C    25.5387  -13.0486
            32  C1x C    21.0780  -17.0050
            33  C1y C    21.0723  -10.5040
            34  C1a C    23.2937  -10.4984
            35  O4a O    26.6375  -12.4023
            36  C7x C    19.9215  -16.3644
            37  C2x C    19.9734  -11.1390
            38  O7a O    21.0723   -9.2359
            39  O7x O    18.7664  -16.9994
            40  O6a O    19.9215  -15.0887
            41  C2x C    19.9734  -12.4249
            42  C1y C    17.6271  -16.3069
            43  C2x C    18.8452  -13.0654
            44  C1x C    17.6102  -14.9580
            45  C1a C    16.5045  -16.9193
            46  C2x C    18.8283  -14.3578
            47  C1a C    21.0669  -13.1388
            48  O7a O    23.3770  -17.0838
            49  C7a C    26.7934  -22.1487
            50  C1a C    27.9560  -22.8279
            51  O6a O    26.8005  -20.8022
            52  C7a C    23.3782  -18.4303
            53  C1a C    22.2126  -19.1043
            54  O6a O    24.5449  -19.1025
            55  C7a C    22.1705   -8.6017
            56  O6a O    22.1705   -7.3336
            57  C1a C    23.2687   -9.2359
            58  C1a C    21.1984  -20.2651
            59  R   R    15.5687  -24.6811
BOND        61
            1    24  29 1 #Down
            2    26  30 1
            3    27  31 1
            4    28  32 1
            5    30  33 1
            6    30  34 1 #Down
            7    31  35 2
            8    32  36 1
            9    33  37 1
            10   33  38 1 #Down
            11   36  39 1
            12   36  40 2
            13   37  41 2
            14   39  42 1
            15   41  43 1
            16   42  44 1
            17   42  45 1 #Down
            18   43  46 2
            19    8   9 1
            20   17  19 1
            21   44  46 1
            22   29  47 1
            23    1   2 1
            24    1   3 1 #Down
            25    1   4 1
            26    2   5 1
            27    2   6 1 #Up
            28    7   3 1 #Up
            29    4   8 1
            30    5   9 1
            31    5  10 1 #Down
            32    6  11 1
            33   28  48 1 #Down
            34    6  12 1
            35    7  13 1
            36    7  14 1
            37    9  15 1 #Up
            38   13  16 1
            39   10  49 1
            40   14  17 1
            41   49  50 1
            42   18  15 1 #Down
            43   49  51 2
            44   16  19 1
            45   48  52 1
            46   16  20 1 #Down
            47   52  53 1
            48   16  21 1 #Up
            49   52  54 2
            50   17  22 1 #Down
            51   38  55 1
            52   18  23 1
            53   55  56 2
            54   18  24 1
            55   55  57 1
            56   19  25 1 #Up
            57    4  58 1 #Up
            58   23  26 1
            59   23  27 1 #Down
            60   24  28 1
            61   25  59 1
///
ENTRY       D01615                      Drug
NAME        Dexamethasone palmitate (JAN);
            Dexamethasone 21-palmitate;
            Limethason (TN)
FORMULA     C38H59FO6
EXACT_MASS  630.4296
MOL_WEIGHT  630.8699
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 2454
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 14899-36-6
            PubChem: 7848678
            ChEBI: 31471
            LigandBox: D01615
            NIKKAJI: J265.157B
ATOM        45
            1   C1z C    11.5428  -18.6613
            2   C1y C    12.6894  -19.3399
            3   C1z C    10.3788  -19.3282
            4   C1y C    11.5545  -17.3219
            5   X   F    11.5136  -19.9425
            6   C1y C    13.8535  -18.6790
            7   C1x C    12.6894  -20.6736
            8   C2y C    10.3730  -20.6619
            9   C2x C     9.2263  -18.6556
            10  C1a C    10.3670  -17.8307
            11  C1x C    12.7128  -16.6667
            12  O1a O    10.3962  -16.6491
            13  C1z C    13.8653  -17.3393
            14  C1x C    16.1525  -18.7081
            15  C1x C    11.5311  -21.3406
            16  C2x C     9.2263  -21.3348
            17  C2x C     8.0622  -19.3282
            18  C1z C    15.0234  -16.6959
            19  C1a C    13.8944  -16.0113
            20  C1y C    16.1700  -17.3685
            21  C5x C     8.0622  -20.6619
            22  C5a C    15.0351  -14.7947
            23  O1a O    16.6673  -15.7423
            24  C1a C    17.3401  -16.7133
            25  O5x O     6.9039  -21.3348
            26  C1b C    16.1875  -14.1043
            27  O5a O    13.8944  -14.1863
            28  O7a O    17.3516  -14.7537
            29  C7a C    18.5545  -14.0501
            30  C1b C    19.7633  -14.7498
            31  C1b C    20.9720  -14.0501
            32  C1b C    22.1807  -14.7498
            33  C1b C    23.3894  -14.0501
            34  C1b C    24.5981  -14.7498
            35  C1b C    25.8068  -14.0501
            36  C1b C    27.0155  -14.7498
            37  C1b C    28.2242  -14.0501
            38  C1b C    29.4330  -14.7498
            39  C1b C    30.6417  -14.0501
            40  C1b C    31.8504  -14.7498
            41  C1b C    33.0591  -14.0501
            42  C1b C    34.2678  -14.7498
            43  C1b C    35.4765  -14.0501
            44  C1a C    36.6852  -14.7498
            45  O6a O    18.5772  -12.6721
BOND        48
            1    18  23 1 #Down
            2    20  24 1 #Down
            3    21  25 2
            4    22  26 1
            5    22  27 2
            6    26  28 1
            7     8  15 1
            8    11  13 1
            9    17  21 1
            10   18  20 1
            11    1   2 1
            12    1   3 1
            13    1   4 1
            14    1   5 1 #Down
            15    2   6 1
            16   28  29 1
            17    2   7 1
            18   29  30 1
            19    3   8 1
            20   30  31 1
            21    3   9 1
            22   31  32 1
            23    3  10 1 #Up
            24   32  33 1
            25    4  11 1
            26   33  34 1
            27    4  12 1 #Up
            28   34  35 1
            29    6  13 1
            30   35  36 1
            31    6  14 1
            32   36  37 1
            33    7  15 1
            34   37  38 1
            35    8  16 2
            36   38  39 1
            37    9  17 2
            38   39  40 1
            39   13  18 1
            40   40  41 1
            41   13  19 1 #Up
            42   41  42 1
            43   14  20 1
            44   42  43 1
            45   16  21 1
            46   43  44 1
            47   18  22 1 #Up
            48   29  45 2
///
ENTRY       D01616                      Drug
NAME        Sodium prasterone sulfate hydrate (JP18);
            Mylis (TN)
FORMULA     C19H27O5S. 2H2O. Na
EXACT_MASS  426.1688
MOL_WEIGHT  426.5
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Therapeutic category: 2459
            ATC code: A14AA07 G03XX01
            Chemical structure group: DG00141
            Product (DG00141): D08409<US>
EFFICACY    Accelerator (cervical ripening), Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
            NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 78590-17-7
            PubChem: 7848679
            ChEBI: 32148
            LigandBox: D01616
ATOM        28
            1   O0  O    32.6778  -20.9384
            2   Z   Na   18.6849  -19.9596 #+
            3   C1x C    24.8902  -17.8929
            4   C1y C    24.8902  -19.2616
            5   C1x C    26.0783  -19.9458
            6   C1x C    26.0783  -17.2085
            7   C1z C    27.2595  -17.8929
            8   C2y C    27.2535  -19.2616
            9   C2x C    28.4358  -19.9510
            10  C1x C    29.6241  -19.2716
            11  C1y C    28.4476  -17.2137
            12  C1y C    29.6241  -17.9060
            13  C1x C    29.6465  -15.1758
            14  C1x C    28.3887  -15.8487
            15  C1z C    30.8231  -15.8680
            16  C1y C    30.8066  -17.2289
            17  C1x C    33.1637  -17.1875
            18  C1x C    33.1803  -15.8967
            19  C5x C    32.0099  -15.2019
            20  C1a C    30.8139  -14.4990
            21  C1a C    27.2472  -16.5243
            22  O2a O    23.7052  -19.9465
            23  S4a S    22.3326  -19.9390
            24  O1d O    20.9639  -19.9321 #-
            25  O1d O    22.3397  -18.5704
            26  O1d O    22.3213  -21.3076
            27  O5x O    31.9571  -13.7881
            28  O0  O    32.6778  -20.9384
BOND        28
            1    12  16 1
            2    15  13 1
            3    13  14 1
            4    14  11 1
            5     7   6 1
            6     6   3 1
            7    15  16 1
            8    17  18 1
            9    18  19 1
            10   19  15 1
            11   16  17 1
            12    7   8 1
            13   15  20 1 #Up
            14    8   9 2
            15    9  10 1
            16    7  21 1 #Up
            17   10  12 1
            18    4  22 1 #Up
            19   11   7 1
            20    3   4 1
            21   22  23 1
            22    4   5 1
            23   23  24 1
            24    5   8 1
            25   23  25 2
            26   11  12 1
            27   23  26 2
            28   19  27 2
BRACKET     1    30.4500  -21.7000   30.4500  -20.2300
            1    33.3200  -20.2300   33.3200  -21.7000
            1  2
  ORIGINAL  1    1
  REPEAT    1   31
///
ENTRY       D01617                      Drug
NAME        Estradiol dipropionate (JAN);
            Ovahormon (TN)
FORMULA     C24H32O4
EXACT_MASS  384.2301
MOL_WEIGHT  384.5085
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C13077
            ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 113-38-2
            PubChem: 7848680
            ChEBI: 31560
            LigandBox: D01617
            NIKKAJI: J5.131D
ATOM        28
            1   C8x C    20.6500  -29.7500
            2   C8y C    20.6500  -31.1500
            3   C8x C    21.8400  -31.8500
            4   C8y C    23.0300  -31.1500
            5   C8y C    23.0300  -29.7500
            6   C8x C    21.8400  -28.9800
            7   C1x C    24.2900  -31.8500
            8   C1x C    25.4800  -31.1500
            9   C1y C    25.4800  -29.7500
            10  C1y C    24.2900  -28.9800
            11  C1y C    26.6700  -28.9800
            12  C1z C    26.6700  -27.5800
            13  C1x C    25.4800  -26.8800
            14  C1x C    24.2900  -27.5800
            15  O7a O    19.3900  -31.8500
            16  C1a C    26.6700  -26.1800
            17  C7a C    18.2000  -31.1500
            18  C1b C    17.0100  -31.7800
            19  O6a O    18.2000  -29.6800
            20  C1a C    15.8200  -31.1500
            21  C1x C    29.0949  -28.9800
            22  C1x C    29.0949  -27.5800
            23  C1y C    27.8824  -26.8800
            24  O7a O    27.8824  -25.4802
            25  C7a C    29.0780  -24.7898
            26  C1b C    30.2652  -25.4752
            27  C1a C    31.4566  -24.7872
            28  O6a O    29.0782  -23.3803
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Up
            19   15  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   23  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 2
///
ENTRY       D01618                      Drug
NAME        Neomycin sulfate (USP);
            Fradiomycin sulfate (JP18);
            Mycifradin (TN);
            Neo-fradin (TN);
            Sofratulle (TN)
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 2634 2760
            ATC code: A01AB08 A07AA01 B05CA09 D06AX04 J01GB05 R02AB01 S01AA03 S02AA07 S03AA01
            Chemical structure group: DG00003
            Product (DG00003): D01618<JP/US>
            Product (mixture): D02139<US> D02531<US> D04246<JP> D04250<JP> D04699<JP> D04753<JP> D04755<JP> D04795<JP/US> D04796<JP> D04806<JP> D11096<US> D11177<US> D11855<US> D12134<US> D12135<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1405-10-3
            PubChem: 7848681
            ChEBI: 31635
            NIKKAJI: J300.828B
///
ENTRY       D01619                      Drug
NAME        Hydrocortisone butyrate (JP18/USP);
            Locoid (TN)
FORMULA     C25H36O6
EXACT_MASS  432.2512
MOL_WEIGHT  432.5497
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 2646
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07AB02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Atopic dermatitis [DS:H01358]
            Seborrheic dermatitis [DS:H01652]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 13609-67-1
            PubChem: 7848682
            ChEBI: 31674
            LigandBox: D01619
            NIKKAJI: J8.130B
ATOM        31
            1   C1z C    23.4455  -15.4741
            2   C1y C    23.4632  -16.8359
            3   C1z C    24.6253  -14.7814
            4   C1x C    22.2892  -14.7991
            5   C1y C    22.3069  -17.5227
            6   C1x C    25.8286  -16.8824
            7   C1x C    25.8169  -15.4506
            8   C5a C    24.6136  -13.4138
            9   O7a O    25.9754  -14.4939
            10  C1y C    21.0976  -15.4918
            11  C1y C    21.1036  -16.8476
            12  C1x C    22.3069  -18.8845
            13  C1b C    25.8581  -12.7564
            14  O5a O    23.3868  -12.7035
            15  O1a O    19.8767  -14.7874
            16  C1z C    19.9472  -17.5285
            17  C1x C    21.1270  -19.5712
            18  O1a O    27.0672  -13.5018
            19  C2y C    19.9590  -18.8963
            20  C1x C    18.7614  -16.8594
            21  C2x C    18.7732  -19.5889
            22  C1x C    17.5758  -17.5402
            23  C5x C    17.5581  -18.9783
            24  O5x O    16.3665  -19.6182
            25  C7a C    27.1852  -15.1923
            26  C1b C    28.3980  -14.4902
            27  C1b C    29.6109  -15.1923
            28  C1a C    30.8237  -14.4902
            29  O6a O    27.1860  -16.5967
            30  C1a C    23.3905  -14.2074
            31  C1a C    19.9850  -16.2632
BOND        34
            1     3   8 1 #Up
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     8  13 1
            7     8  14 2
            8    10  15 1 #Up
            9    11  16 1
            10   12  17 1
            11   13  18 1
            12   16  19 1
            13   16  20 1
            14   19  21 2
            15   20  22 1
            16   21  23 1
            17   23  24 2
            18    6   7 1
            19   10  11 1
            20   17  19 1
            21   22  23 1
            22    9  25 1
            23    1   2 1
            24   25  26 1
            25    1   3 1
            26   26  27 1
            27    1   4 1
            28   27  28 1
            29    2   5 1
            30   25  29 2
            31    2   6 1
            32    1  30 1 #Up
            33    3   7 1
            34   16  31 1 #Up
///
ENTRY       D01620                      Drug
NAME        Neticonazole hydrochloride (JAN);
            Atolant (TN)
FORMULA     C17H22N2OS. HCl
EXACT_MASS  338.122
MOL_WEIGHT  338.8953
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Therapeutic category: 2655
            Product: D01620<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 130773-02-3
            PubChem: 7848683
            ChEBI: 31900
            LigandBox: D01620
            NIKKAJI: J399.908D
ATOM        22
            1   X   Cl   31.6015  -15.1827
            2   C8x C    25.3160  -20.2043
            3   C8x C    25.7513  -18.8681
            4   N4y N    24.6494  -18.0360
            5   C8x C    23.4683  -18.8681
            6   N5x N    23.9104  -20.2043
            7   C2c C    24.6168  -16.6376
            8   C8y C    25.8310  -14.5542
            9   C8y C    25.8316  -15.9526
            10  C8x C    27.0429  -16.6512
            11  C8x C    28.2536  -15.9513
            12  C8x C    28.2530  -14.5528
            13  C8x C    27.0414  -13.8543
            14  O2a O    24.6195  -13.8556
            15  C1b C    22.1973  -13.8568
            16  C1b C    20.9866  -14.5567
            17  C1b C    19.7752  -13.8582
            18  C1a C    18.5644  -14.5581
            19  C1b C    23.3729  -14.5470
            20  C2b C    23.2183  -16.6307
            21  S2a S    22.0107  -15.9314
            22  C1a C    20.8029  -16.6307
BOND        22
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11  12 1
            5    12  13 2
            6    13   8 1
            7     6   2 1
            8     8  14 1
            9    14  19 1
            10    9   7 1
            11   19  15 1
            12    7   4 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16    2   3 2
            17    3   4 1
            18    7  20 2
            19    4   5 1
            20   20  21 1
            21    5   6 2
            22   21  22 1
///
ENTRY       D01621                      Drug
NAME        Retinol acetate (JP18)
FORMULA     C22H32O2
EXACT_MASS  328.2402
MOL_WEIGHT  328.4883
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Same as: C13081
            ATC code: A11CA01 D10AD02 R01AX02 S01XA02
            Chemical structure group: DG00123
            Product (DG00123): D06543<JP> D00164<JP/US>
EFFICACY    Anti-acne, Supplement (vitamin A), Retinoic acid receptor (RAR) agonist
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 127-47-9
            PubChem: 7848684
            ChEBI: 32095
            LigandBox: D01621
            NIKKAJI: J34.628D
ATOM        24
            1   C1x C    24.8655  -17.1513
            2   C1x C    24.8655  -18.5602
            3   C1x C    26.0856  -19.2646
            4   C2y C    27.3057  -18.5602
            5   C2y C    27.3057  -17.1513
            6   C1z C    26.0856  -16.4469
            7   C1a C    28.5258  -19.2646
            8   C2b C    29.7459  -17.1513
            9   C2b C    28.5258  -16.4469
            10  C2c C    30.9511  -16.4554
            11  C2b C    32.1469  -17.1458
            12  C2b C    33.3453  -16.4538
            13  C1a C    30.9512  -15.0384
            14  C2b C    34.5424  -17.1450
            15  C2c C    35.7400  -16.4534
            16  C2b C    36.9377  -17.1448
            17  C1b C    38.1351  -16.4532
            18  O7a O    39.3328  -17.1448
            19  C1a C    35.7401  -15.0383
            20  C7a C    40.5484  -16.4431
            21  C1a C    41.7499  -17.1370
            22  O6a O    40.5485  -15.0501
            23  C1a C    27.0756  -15.4570
            24  C1a C    25.0957  -15.4570
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   10  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   15  19 1
            20   18  20 1
            21   20  21 1
            22   20  22 2
            23    6  23 1
            24    6  24 1
///
ENTRY       D01622                      Drug
NAME        Riboflavin sodium phosphate (JP18);
            Infuvite (TN)
FORMULA     C17H20N4O9P. Na
EXACT_MASS  478.0866
MOL_WEIGHT  478.3256
REMARK      Therapeutic category: 3131
            ATC code: A11HA04 S01XA26
            Chemical structure group: DG00130
            Product (DG00130): D01622<JP> D01913<JP> D05725<US>
            Product (mixture): D04899<JP> D07851<JP>
EFFICACY    Supplement (vitamin B2)
DBLINKS     CAS: 130-40-5
            PubChem: 7848685
            ChEBI: 32098
            LigandBox: D01622
            NIKKAJI: J9.184G
ATOM        32
            1   C8y C    28.1446  -26.3247
            2   C8y C    28.1446  -24.9242
            3   C8x C    26.9542  -24.2238
            4   C8y C    25.6936  -24.9242
            5   C8y C    25.6936  -26.3247
            6   C8x C    26.9542  -27.0250
            7   N5x N    29.3575  -27.0250
            8   C8y C    30.5705  -26.3247
            9   C8y C    30.5705  -24.9242
            10  N4y N    29.3575  -24.2238
            11  C8y C    31.7834  -27.0250
            12  N4x N    32.9962  -26.3247
            13  C8y C    32.9962  -24.9242
            14  N5x N    31.7834  -24.2238
            15  C1b C    29.3575  -22.8235
            16  C1c C    28.1278  -22.1133
            17  C1c C    28.1280  -20.7225
            18  O1a O    26.9233  -22.8087
            19  O1a O    29.3535  -20.0152
            20  C1c C    26.9277  -20.0292
            21  O1a O    25.7376  -20.7161
            22  C1b C    26.9278  -18.6218
            23  O2b O    25.7346  -17.9329
            24  C1a C    24.4865  -24.2138
            25  C1a C    24.4865  -27.0350
            26  O5x O    31.7834  -28.4256
            27  O5x O    34.1943  -24.2323
            28  P1b P    24.5221  -17.2329
            29  O1c O    23.3097  -16.5329
            30  O1c O    25.2220  -16.0206 #-
            31  O1c O    23.8223  -18.4451
            32  Z   Na   27.0203  -16.0302 #+
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1 #Down
            21   17  19 1 #Up
            22   17  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 1
            26    4  24 1
            27    5  25 1
            28   11  26 2
            29   13  27 2
            30   23  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 2
///
ENTRY       D01623                      Drug
NAME        Ferrotrenine (JAN/INN)
FORMULA     (C6H10NO3)2. Fe. 2H2O
EXACT_MASS  380.0882
MOL_WEIGHT  380.1726
EFFICACY    Hematinic, Supplement (iron)
DBLINKS     CAS: 15339-50-1
            PubChem: 7848686
            ChEBI: 31606
            LigandBox: D01623
ATOM        23
            1   O0  O    28.7856  -16.9603
            2   O0  O    28.7856  -19.1564
            3   C1a C    16.8521  -15.3503
            4   C2b C    18.0596  -14.6512
            5   N2b N    19.2739  -15.3503
            6   C1c C    20.4885  -14.6512
            7   C6a C    21.7031  -15.3503
            8   O6a O    22.9175  -14.6512 #-
            9   O6a O    21.6960  -16.7554
            10  C1c C    20.4885  -13.2531
            11  C1a C    21.6993  -12.5541
            12  O1a O    19.2777  -12.5541
            13  Z   Fe   25.1137  -18.0900 #2+
            14  C1a C    17.0288  -21.6560
            15  C2b C    18.2363  -20.9569
            16  N2b N    19.4507  -21.6560
            17  C1c C    20.6653  -20.9569
            18  C6a C    21.8799  -21.6560
            19  O6a O    23.0943  -20.9569 #-
            20  O6a O    21.8728  -23.0612
            21  C1c C    20.6653  -19.5588
            22  C1a C    21.8760  -18.8598
            23  O1a O    19.4544  -18.8598
BOND        18
            1    10  11 1
            2    10  12 1
            3     4   5 2
            4     7   9 2
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   4 1
            9     6  10 1
            10   15  16 2
            11   18  20 2
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   14  15 1
            16   17  21 1
            17   21  22 1
            18   21  23 1
///
ENTRY       D01624                      Drug
NAME        Sarpogrelate hydrochloride (JP18);
            Anplag (TN)
FORMULA     C24H31NO6. HCl
EXACT_MASS  465.1918
MOL_WEIGHT  465.967
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3399
            Chemical structure group: DG01333
            Product (DG01333): D01624<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Serotonin 5-HT2 receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 135159-51-2
            PubChem: 7848687
            ChEBI: 32122
            LigandBox: D01624
            NIKKAJI: J550.747B
ATOM        32
            1   C8y C    20.8521  -17.4758
            2   O2a O    22.0660  -16.7720
            3   C8x C    19.6381  -16.7780
            4   C8y C    20.8521  -18.8773
            5   C1b C    23.2740  -17.4758
            6   C8x C    18.4301  -17.4758
            7   C8x C    19.6441  -19.5753
            8   C1c C    24.4879  -16.7720
            9   C8x C    18.4301  -18.8773
            10  O7a O    25.7019  -17.4758
            11  C1b C    24.4879  -15.3705
            12  C7a C    26.9100  -16.7720
            13  C1b C    28.1240  -17.4758
            14  C1b C    29.3380  -16.7720
            15  C6a C    30.5460  -17.4758
            16  O6a O    31.7599  -16.7720
            17  O6a O    26.9087  -15.3689
            18  O6a O    30.5446  -18.8789
            19  C1b C    22.0614  -19.5687
            20  C1b C    23.2732  -18.8671
            21  C8y C    24.4848  -19.5615
            22  C8x C    24.4893  -20.9581
            23  C8x C    25.7010  -21.6527
            24  C8x C    26.9083  -20.9505
            25  C8y C    26.9039  -19.5539
            26  C8x C    25.6922  -18.8595
            27  O2a O    28.1167  -18.8484
            28  C1a C    29.3341  -19.5460
            29  N1c N    23.2730  -14.6689
            30  C1a C    23.2730  -13.2659
            31  C1a C    22.0579  -15.3705
            32  X   Cl   33.1159  -19.4624
BOND        32
            1    15  16 1
            2     7   9 1
            3    12  17 2
            4    15  18 2
            5     1   2 1
            6     4  19 1
            7     1   3 2
            8    19  20 1
            9     1   4 1
            10   20  21 1
            11    2   5 1
            12    3   6 1
            13    4   7 2
            14    5   8 1
            15    6   9 2
            16   21  22 2
            17   22  23 1
            18   23  24 2
            19   24  25 1
            20   25  26 2
            21   26  21 1
            22    8  10 1
            23   25  27 1
            24    8  11 1
            25   27  28 1
            26   10  12 1
            27   11  29 1
            28   12  13 1
            29   29  30 1
            30   13  14 1
            31   29  31 1
            32   14  15 1
///
ENTRY       D01625                      Drug
NAME        Sodium glucuronate hydrate (JAN);
            Sodium glucuronate;
            Guronsan (TN)
FORMULA     C6H9O7. Na. H2O
EXACT_MASS  234.0352
MOL_WEIGHT  234.1365
EFFICACY    Liver function improving agent
DBLINKS     PubChem: 7848688
            LigandBox: D01625
ATOM        15
            1   Z   Na   36.9741  -17.0705 #+
            2   O6a O    34.7952  -17.0916 #-
            3   C6a C    33.5847  -17.7924
            4   C1c C    32.3741  -17.0916
            5   C1c C    31.1636  -17.7924
            6   C1c C    29.9530  -17.0916
            7   C1c C    28.7425  -17.7924
            8   C4a C    27.5318  -17.0916
            9   O4a O    26.3213  -17.7924
            10  O6a O    33.5847  -19.1941
            11  O1a O    32.3741  -15.6899
            12  O1a O    31.1636  -19.1941
            13  O1a O    29.9530  -15.6899
            14  O1a O    28.7425  -19.1941
            15  O0  O    38.0100  -18.6900
BOND        12
            1     7   8 1
            2     8   9 2
            3     4   5 1
            4     3  10 2
            5     2   3 1
            6     4  11 1 #Down
            7     5   6 1
            8     5  12 1 #Up
            9     6  13 1 #Up
            10    6   7 1
            11    7  14 1 #Up
            12    3   4 1
///
ENTRY       D01626                      Drug
NAME        Propagermanium (JAN);
            Serocion (TN)
FORMULA     (C6H10Ge2O7)n
REMARK      Therapeutic category: 3919
            Product: D01626<JP>
EFFICACY    Antiviral, Immunostimulant
DBLINKS     PubChem: 7848689
ATOM        15
            1   O6a O    22.5400   -9.4500
            2   C6a C    23.7524   -8.7500
            3   C1b C    24.9649   -9.4500
            4   C1b C    26.1773   -8.7500
            5   Z   Ge   27.3897   -9.4500
            6   O2a O    29.0222   -8.7500
            7   Z   Ge   30.2346   -9.4500
            8   C1b C    31.4470   -8.7500
            9   C1b C    32.6595   -9.4500
            10  C6a C    33.8719   -8.7500
            11  O6a O    35.0844   -9.4500
            12  O6a O    23.7524   -7.3502
            13  O6a O    33.8719   -7.3500
            14  O0  O    27.3897  -10.8500
            15  O0  O    30.2346  -10.8500
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    2  12 2
            12   10  13 2
            13    5  14 2
            14    7  15 2
BRACKET     1    21.0700  -11.6200   21.0700   -6.7200
            1    36.6800   -6.7200   36.6800  -11.6200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
  REPEAT    1 
///
ENTRY       D01627                      Drug
NAME        Diphenylpyraline teoclate (JAN);
            Piprinhydrinate;
            Plokon (TN)
FORMULA     C19H23NO. C7H7ClN4O2
EXACT_MASS  495.2037
MOL_WEIGHT  496.0011
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Respiratory system agent
             DG01616  Xanthine derivative
REMARK      ATC code: R06AA07
            Chemical structure group: DG01094
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 606-90-6
            PubChem: 7848690
            ChEBI: 31509
            LigandBox: D01627
            NIKKAJI: J1.451.292F
ATOM        35
            1   C8y C    26.6999  -16.4331
            2   C8y C    26.6999  -17.8571
            3   C8y C    27.8963  -15.7268
            4   N4x N    25.3926  -16.0011
            5   N4y N    27.8963  -18.5398
            6   N5x N    25.3926  -18.2888
            7   N4y N    29.1160  -16.4622
            8   O5x O    27.8963  -14.3495
            9   C8y C    24.5814  -17.1567
            10  C8y C    29.1160  -17.8045
            11  C1a C    27.8963  -19.9696
            12  C1a C    30.3649  -15.7852
            13  X   Cl   23.1807  -17.1625
            14  O5x O    30.3649  -18.5048
            15  C1c C    16.7797  -17.7374
            16  C8y C    15.5669  -18.4463
            17  C8y C    17.9982  -18.4463
            18  O2a O    16.7854  -16.3373
            19  C8x C    15.5669  -19.8406
            20  C8x C    14.3542  -17.7374
            21  C8x C    17.9924  -19.8406
            22  C1y C    17.9982  -15.6342
            23  C8x C    14.3542  -20.5379
            24  C8x C    13.1414  -18.4463
            25  C8x C    19.2052  -20.5379
            26  C8x C    20.4179  -18.4463
            27  C1x C    17.9982  -14.2339
            28  C8x C    13.1414  -19.8406
            29  C8x C    20.4120  -19.8406
            30  C1x C    19.2169  -13.5308
            31  N1y N    20.4237  -14.2339
            32  C8x C    19.2140  -17.7357
            33  C1a C    21.6404  -13.5378
            34  C1x C    20.4183  -15.6356
            35  C1x C    19.2016  -16.3317
BOND        38
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 2
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     7  12 1
            10    9  13 1
            11   10  14 2
            12    6   9 2
            13    7  10 1
            14    1   2 2
            15    1   3 1
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   16  20 2
            21   17  21 2
            22   17  32 1
            23   18  22 1
            24   19  23 2
            25   20  24 1
            26   21  25 1
            27   32  26 2
            28   22  27 1
            29   23  28 1
            30   25  29 2
            31   27  30 1
            32   30  31 1
            33   24  28 2
            34   26  29 1
            35   22  35 1
            36   31  33 1
            37   31  34 1
            38   34  35 1
///
ENTRY       D01628                      Drug
NAME        Cefditoren pivoxil (JP18/USAN);
            Meiact (TN);
            Spectracef (TN)
FORMULA     C25H28N6O7S3
EXACT_MASS  620.1182
MOL_WEIGHT  620.7208
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 6132
            ATC code: J01DD16
            Chemical structure group: DG00584
            Product (DG00584): D01628<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Pharyngitis/tonsillitis [DS:H01424]
COMMENT     Active form of prodrug: Cefditoren [DR:D07639]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 117467-28-4
            PubChem: 7848691
            ChEBI: 560555
            LigandBox: D01628
            NIKKAJI: J419.563I
ATOM        41
            1   C1y C    27.8866  -17.6079
            2   N1y N    27.8866  -19.0055
            3   C2y C    29.0746  -19.7043
            4   C2y C    30.2625  -19.0055
            5   C1x C    30.2625  -17.6079
            6   S2x S    29.0746  -16.9091
            7   C1y C    26.4890  -17.6079
            8   C5x C    26.4890  -19.0055
            9   N1b N    25.3010  -16.9091
            10  C5a C    24.0432  -17.6079
            11  O5a O    24.0432  -19.0055
            12  O5x O    25.3010  -19.7043
            13  C2c C    22.8552  -16.9091
            14  C2b C    31.4505  -19.7043
            15  C8y C    21.6673  -17.6079
            16  C2b C    32.7083  -19.0055
            17  C8x C    20.5492  -16.7693
            18  S2x S    19.3612  -17.5380
            19  C8y C    19.7805  -18.9357
            20  N5x N    21.1781  -18.9356
            21  C7a C    29.0746  -21.3814
            22  O7a O    27.8167  -22.0802
            23  O6a O    30.2625  -22.0802
            24  C1b C    26.6288  -21.4513
            25  O7a O    25.5107  -22.0802
            26  C7a C    24.3227  -21.4513
            27  C1d C    23.1348  -22.0802
            28  O6a O    24.3227  -20.0537
            29  C1a C    21.8769  -22.7790
            30  C1a C    22.4360  -20.8922
            31  C1a C    23.8336  -23.3380
            32  N2b N    22.8552  -15.5115
            33  N1a N    18.8721  -20.0537
            34  O2a O    24.0432  -14.8127
            35  C1a C    24.0432  -13.4151
            36  C8y C    32.7083  -17.6079
            37  C8y C    33.8390  -16.7864
            38  N5x N    33.4071  -15.4572
            39  C8x C    32.0095  -15.4572
            40  S2x S    31.5777  -16.7864
            41  C1a C    35.1480  -17.2121
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   27  30 1
            33   27  31 1
            34   13  32 2
            35   19  33 1
            36   32  34 1
            37   34  35 1
            38   16  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   36  40 1
            44   37  41 1
///
ENTRY       D01629                      Drug
NAME        Cefetamet pivoxil hydrochloride (JAN);
            Cefyl (TN)
FORMULA     C20H25N5O7S2. HCl
EXACT_MASS  547.0962
MOL_WEIGHT  548.0327
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C13089
            ATC code: J01DD10
            Chemical structure group: DG00579
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 111696-23-2
            PubChem: 7848692
            ChEBI: 31369
            LigandBox: D01629
ATOM        35
            1   C1y C    25.4177  -17.7365
            2   N1y N    25.4177  -19.1066
            3   C2y C    26.5822  -19.7917
            4   C2y C    27.7469  -19.1066
            5   C1x C    27.7469  -17.7365
            6   S2x S    26.5822  -17.0514
            7   C1y C    24.0474  -17.7365
            8   C5x C    24.0474  -19.1066
            9   N1b N    22.8143  -17.0514
            10  C5a C    21.6497  -17.7365
            11  O5a O    21.6497  -19.1066
            12  O5x O    22.8143  -19.7917
            13  C2c C    20.4850  -17.0514
            14  C1a C    28.9800  -19.7917
            15  C8y C    19.2518  -17.7365
            16  C8x C    18.2243  -16.9143
            17  S2x S    17.0596  -17.6679
            18  C8y C    17.4708  -19.0380
            19  N5x N    18.8408  -19.0380
            20  N2b N    20.4850  -15.6811
            21  C7a C    26.5822  -22.2577
            22  O7a O    27.7469  -22.9429
            23  O6a O    25.3491  -22.9429
            24  N1a N    16.6486  -20.1341
            25  C1b C    28.9369  -22.2686
            26  O7a O    30.0899  -22.9470
            27  C7a C    31.2708  -22.2779
            28  C1d C    32.4662  -22.9815
            29  O6a O    31.2120  -20.8857
            30  C1a C    33.6527  -23.6665
            31  C1a C    31.7650  -24.1839
            32  C1a C    33.1452  -21.8175
            33  O2a O    21.7195  -14.9749
            34  C1a C    21.7195  -13.5749
            35  X   Cl   21.2023  -22.1247
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   28  31 1
            34   28  32 1
            35   20  33 1
            36   33  34 1
///
ENTRY       D01630                      Drug
NAME        Propentofylline (JAN/INN)
FORMULA     C15H22N4O3
EXACT_MASS  306.1692
MOL_WEIGHT  306.3602
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01612  Xanthine-type central nervous system stimulant
REMARK      ATC code: N06BC02
EFFICACY    Dementia therapeutic agent, Neuroprotectant, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
            Treatment of Alzheimer's disease and multi-infarct dementia
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
INTERACTION  
DBLINKS     CAS: 55242-55-2
            PubChem: 7848693
            ChEBI: 32061
            PDB-CCD: POY
            LigandBox: D01630
            NIKKAJI: J22.661K
ATOM        22
            1   N4y N    31.5076  -16.6849
            2   C8y C    31.5076  -18.0885
            3   N4y N    30.2891  -18.7903
            4   C8y C    30.2891  -15.9831
            5   C8y C    29.0778  -16.6849
            6   C8y C    29.0160  -18.0844
            7   N5x N    27.7574  -18.5249
            8   C8x C    26.9284  -17.3974
            9   N4y N    27.7443  -16.2603
            10  O5x O    30.2874  -14.5796
            11  O5x O    32.7229  -18.7909
            12  C1a C    30.2835  -20.1939
            13  C1b C    32.7198  -15.9831
            14  C1b C    33.9320  -16.6777
            15  C1b C    35.1442  -15.9759
            16  C1b C    36.3563  -16.6708
            17  C5a C    37.5686  -15.9690
            18  C1a C    38.7808  -16.6636
            19  O5a O    37.5655  -14.5655
            20  C1b C    27.7443  -14.8591
            21  C1b C    26.5274  -14.1566
            22  C1a C    25.3346  -14.8454
BOND        23
            1     2  11 2
            2     1   2 1
            3     3  12 1
            4     2   3 1
            5     3   6 1
            6     5   4 1
            7     5   6 2
            8     1  13 1
            9     6   7 1
            10   13  14 1
            11    7   8 2
            12   14  15 1
            13    8   9 1
            14   15  16 1
            15    9   5 1
            16   16  17 1
            17    4   1 1
            18   17  18 1
            19    4  10 2
            20   17  19 2
            21    9  20 1
            22   20  21 1
            23   21  22 1
///
ENTRY       D01631                      Drug
NAME        Pentagastrin (JAN/USAN/INN);
            Peptavlon (TN)
FORMULA     C37H49N7O9S
EXACT_MASS  767.3312
MOL_WEIGHT  767.8915
REMARK      ATC code: V04CG04
EFFICACY    Diagnostic aid (gastric secretion indicator)
TARGET      CCKBR [HSA:887] [KO:K04195]
DBLINKS     CAS: 5534-95-2
            PubChem: 7848694
            ChEBI: 31974
            LigandBox: D01631
            NIKKAJI: J3.414B
ATOM        54
            1   C1b C    22.2265  -19.6018
            2   C8y C    29.4226  -19.5808
            3   C8x C    29.4155  -20.9695
            4   C8x C    30.6147  -21.6699
            5   C8x C    31.8207  -20.9816
            6   C8x C    31.8278  -19.5929
            7   C8x C    30.6286  -18.8925
            8   C8y C    18.9090  -13.0558
            9   C8y C    20.2977  -13.0558
            10  C8x C    20.9921  -11.8532
            11  C8x C    20.2977  -10.6504
            12  C8x C    18.9090  -10.6504
            13  C8x C    18.2147  -11.8532
            14  C8y C    18.6269  -14.4099
            15  C8x C    19.8207  -15.1002
            16  N4x N    20.8463  -14.1779
            17  C1b C    13.8382  -17.5398
            18  C5a C    15.0375  -16.8454
            19  N1b N    16.2368  -17.5327
            20  C1c C    17.4361  -16.8384
            21  C5a C    18.6355  -17.5258
            22  N1b N    19.8348  -16.8315
            23  C1c C    21.0342  -17.5188
            24  C5a C    22.2335  -16.8245
            25  N1b N    23.4328  -17.5117
            26  C1c C    24.6321  -16.8173
            27  C5a C    25.8315  -17.5048
            28  N1b N    27.0308  -16.8104
            29  C1c C    28.2302  -17.4977
            30  C5a C    29.4294  -16.8034
            31  O5a O    15.0305  -15.4567
            32  C1b C    17.4292  -15.1037
            33  O5a O    18.6286  -18.9145
            34  C1b C    21.0272  -18.9075
            35  C1b C    24.6253  -14.8751
            36  O5a O    22.2265  -15.4357
            37  O5a O    25.8246  -18.8934
            38  C1b C    28.2232  -18.8864
            39  O5a O    29.4226  -15.4147
            40  N1a N    30.6288  -17.4977
            41  C6a C    25.8246  -14.1807
            42  O6a O    27.0240  -14.8682
            43  O6a O    25.8175  -12.7921
            44  S2a S    22.2222  -20.9905
            45  C1a C    23.4227  -21.6886
            46  C1b C    12.6319  -16.8525
            47  N1b N    11.4326  -17.5469
            48  C7a C    10.2332  -16.8595
            49  O7a O     9.0339  -17.5538
            50  C1d C     7.8346  -16.8665
            51  C1a C     6.6353  -17.5608
            52  O6a O    10.2303  -15.4708
            53  C1a C     8.5346  -15.6540
            54  C1a C     7.1346  -15.6540
BOND        56
            1    26  27 1
            2    15  16 1
            3    27  28 1
            4    16   9 1
            5    28  29 1
            6     8  14 1
            7    29  30 1
            8     3   4 1
            9     4   5 2
            10   18  31 2
            11    5   6 1
            12   20  32 1 #Up
            13   21  33 2
            14    6   7 2
            15   23  34 1 #Down
            16   26  35 1 #Up
            17    8   9 2
            18   24  36 2
            19   17  18 1
            20   27  37 2
            21    9  10 1
            22   29  38 1 #Down
            23   18  19 1
            24   30  39 2
            25   10  11 2
            26   30  40 1
            27   32  14 1
            28   34   1 1
            29   19  20 1
            30   35  41 1
            31   11  12 1
            32   41  42 1
            33   38   2 1
            34   20  21 1
            35   41  43 2
            36   12  13 2
            37    1  44 1
            38   21  22 1
            39   44  45 1
            40   17  46 1
            41   13   8 1
            42   46  47 1
            43   22  23 1
            44   47  48 1
            45    7   2 1
            46   48  49 1
            47   23  24 1
            48   49  50 1
            49   24  25 1
            50   50  51 1
            51    2   3 2
            52   48  52 2
            53   25  26 1
            54   14  15 2
            55   50  53 1
            56   50  54 1
///
ENTRY       D01632                      Drug
NAME        Dexamethasone dipropionate (USAN);
            Dexamethasone propionate (JAN);
            Hifmeta (TN)
FORMULA     C28H37FO7
EXACT_MASS  504.2523
MOL_WEIGHT  504.5876
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 2646
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 55541-30-5
            PubChem: 7848695
            ChEBI: 135805 31470
            LigandBox: D01632
            NIKKAJI: J67.048K
ATOM        36
            1   C2x C    18.6476  -17.5714
            2   C5x C    18.6476  -18.9149
            3   C2x C    19.8111  -19.5866
            4   C2y C    20.9746  -18.9149
            5   C1z C    20.9746  -17.5714
            6   C2x C    19.8111  -16.8996
            7   C1x C    22.1382  -19.5866
            8   C1x C    23.3015  -18.9149
            9   C1y C    23.3015  -17.5714
            10  C1z C    22.1382  -16.8996
            11  C1y C    24.4651  -16.8996
            12  C1z C    24.4651  -15.5561
            13  C1x C    23.3015  -14.8844
            14  C1y C    22.1382  -15.5561
            15  C1x C    26.7921  -16.8996
            16  C1y C    26.7921  -15.5561
            17  C1z C    25.6286  -14.8844
            18  C1a C    20.9746  -16.2278
            19  O1a O    20.9765  -14.8856
            20  C1a C    24.4651  -14.2127
            21  C1a C    27.9432  -14.8914
            22  C5a C    25.6286  -13.2051
            23  X   F    22.1382  -18.2431
            24  O7a O    27.3464  -13.7974
            25  O5x O    17.4842  -19.5866
            26  O5a O    26.7961  -12.5311
            27  C1b C    24.4690  -12.5355
            28  O7a O    23.3237  -13.1970
            29  C7a C    28.7322  -13.7974
            30  O6a O    29.4335  -15.0127
            31  C1b C    29.4307  -12.5875
            32  C1a C    30.8165  -12.5875
            33  C7a C    22.1401  -12.5134
            34  C1b C    20.9300  -13.2121
            35  O6a O    22.1409  -11.0989
            36  C1a C    19.7253  -12.5168
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   24  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 1
            36   28  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 1
///
ENTRY       D01633                      Drug
NAME        Enocitabine (JAN/INN);
            Sunrabin (TN)
FORMULA     C31H55N3O6
EXACT_MASS  565.4091
MOL_WEIGHT  565.7849
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Therapeutic category: 4224
            Product: D01633<JP>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Acute leukemia [DS:H00003 H00001 H00002]
COMMENT     Active form of prodrug: Cytarabine [DR:D00168]
TARGET      DNA polymerase
INTERACTION  
DBLINKS     CAS: 55726-47-1
            PubChem: 7848696
            ChEBI: 31537
            LigandBox: D01633
            NIKKAJI: J32.363B
ATOM        40
            1   C1y C    10.2900  -16.7300
            2   N4y N    11.6200  -16.6600
            3   O2x O     9.1000  -15.8900
            4   C1y C     9.8700  -18.0600
            5   C8y C    12.8100  -17.3600
            6   C8x C    11.6200  -15.2600
            7   C1y C     7.9800  -16.7300
            8   C1y C     8.4700  -18.0600
            9   O1a O    10.2900  -19.3900
            10  N5x N    14.0000  -16.6600
            11  O5x O    12.8100  -18.7600
            12  C8x C    12.8100  -14.5600
            13  C1b C     6.6500  -16.3100
            14  O1a O     7.9800  -19.3900
            15  C8y C    14.0000  -15.2600
            16  O1a O     5.6000  -17.2200
            17  N1b N    15.1900  -14.5600
            18  C5a C    16.4500  -15.2600
            19  C1b C    17.6400  -14.5600
            20  C1b C    18.8300  -15.2600
            21  C1b C    20.0200  -14.5600
            22  C1b C    21.2800  -15.2600
            23  C1b C    22.4700  -14.5600
            24  C1b C    23.6600  -15.2600
            25  C1b C    24.9200  -14.5600
            26  C1b C    26.1100  -15.2600
            27  C1b C    27.3000  -14.5600
            28  C1b C    28.4900  -15.2600
            29  C1b C    29.7500  -14.5600
            30  C1b C    30.9400  -15.2600
            31  C1b C    32.1300  -14.5600
            32  C1b C    33.3200  -15.2600
            33  C1b C    34.5800  -14.5600
            34  O5a O    16.4500  -16.6600
            35  C1b C    35.7700  -15.2600
            36  C1b C    36.9600  -14.5600
            37  C1b C    38.1500  -15.2600
            38  C1b C    39.4100  -14.5600
            39  C1b C    40.6000  -15.2600
            40  C1a C    41.7900  -14.5600
BOND        41
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1 #Up
            8     5  10 1
            9     5  11 2
            10    6  12 2
            11    7  13 1 #Up
            12    8  14 1 #Down
            13   10  15 2
            14   13  16 1
            15    7   8 1
            16   12  15 1
            17    1   2 1 #Up
            18   15  17 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   18  34 2
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   17  18 1
            38   37  38 1
            39   38  39 1
            40   18  19 1
            41   39  40 1
///
ENTRY       D01634                      Drug
NAME        Piretanide (JAN/USAN/INN);
            Arelix (TN)
FORMULA     C17H18N2O5S
EXACT_MASS  362.0936
MOL_WEIGHT  362.4002
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01746  Piretanide type diuretic
             DG01748  Loop diuretic
              DG01746  Piretanide type diuretic
REMARK      ATC code: C03CA03
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     loop diuretic
            Sulfonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 55837-27-9
            PubChem: 7848697
            ChEBI: 32015
            LigandBox: D01634
            NIKKAJI: J3.520C
ATOM        25
            1   C1x C    23.9484  -23.0592
            2   C1x C    24.3859  -21.7234
            3   N1y N    23.2457  -20.8941
            4   C1x C    22.1057  -21.7234
            5   C1x C    22.5430  -23.0592
            6   C8y C    24.4382  -18.8147
            7   C8y C    23.2399  -19.5079
            8   C8y C    24.4324  -17.4342
            9   O2a O    25.6307  -19.5020
            10  C8x C    22.0357  -18.8147
            11  C8x C    23.2339  -16.7410
            12  S4a S    25.6307  -16.7410
            13  C8y C    27.0816  -20.2304
            14  C8y C    22.0357  -17.4342
            15  C8x C    27.0816  -21.6168
            16  C8x C    28.2858  -19.5313
            17  C6a C    20.8432  -16.7352
            18  C8x C    28.2858  -22.3099
            19  C8x C    29.4783  -20.2304
            20  O6a O    19.6389  -17.4342
            21  O6a O    20.8432  -15.3547
            22  C8x C    29.4783  -21.6168
            23  N1a N    26.8439  -16.0286
            24  O3c O    24.9203  -15.5175
            25  O3c O    26.3257  -17.9522
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     6   7 1
            5     6   8 2
            6     6   9 1
            7     7  10 2
            8     7   3 1
            9     8  11 1
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   13  15 2
            14   13  16 1
            15   14  17 1
            16   15  18 1
            17   16  19 2
            18   17  20 1
            19   17  21 2
            20   18  22 2
            21   11  14 2
            22   19  22 1
            23    5   1 1
            24   12  23 1
            25   12  24 2
            26    1   2 1
            27   12  25 2
///
ENTRY       D01635                      Drug
NAME        Methoxyphenamine hydrochloride (JAN);
            Phenamine (TN)
FORMULA     C11H17NO. HCl
EXACT_MASS  215.1077
MOL_WEIGHT  215.7197
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03CB02
            Product (mixture): D04296<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 5588-10-3
            PubChem: 7848698
            ChEBI: 31830
            LigandBox: D01635
            NIKKAJI: J349.744E
ATOM        14
            1   X   Cl   21.5728  -27.3122
            2   C8x C    11.0600  -24.5700
            3   C8x C    11.0600  -25.9700
            4   C8x C    12.2724  -26.6700
            5   C8y C    13.4849  -25.9700
            6   C8y C    13.4849  -24.5700
            7   C8x C    12.2724  -23.8700
            8   C1b C    14.7160  -23.8590
            9   C1c C    15.9212  -24.5547
            10  N1b N    17.1035  -23.8719
            11  O2a O    14.7160  -26.6810
            12  C1a C    14.7160  -28.0810
            13  C1a C    15.9216  -25.9696
            14  C1a C    18.2975  -24.5612
BOND        13
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    5  11 1
            11   11  12 1
            12    9  13 1
            13   10  14 1
///
ENTRY       D01636                      Drug
NAME        Midecamycin acetate (JP18);
            Miocamycin;
            Miocamycin (TN)
FORMULA     C45H71NO17
EXACT_MASS  897.4722
MOL_WEIGHT  898.0417
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J01FA11
            Chemical structure group: DG01903
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 55881-07-7
            PubChem: 7848699
            ChEBI: 31846
            LigandBox: D01636
            NIKKAJI: J134.048D
ATOM        63
            1   C1y C    33.8994  -22.3801
            2   C1y C    34.9964  -23.0218
            3   O2a O    32.8069  -23.0218
            4   C1y C    33.8994  -21.1198
            5   C1y C    36.1054  -22.3801
            6   N1c N    34.9964  -24.2888
            7   C1y C    31.7156  -23.6524
            8   O2x O    34.9964  -20.4892
            9   C1a C    32.8126  -20.4892
            10  C1y C    36.1054  -21.1198
            11  O1a O    37.2035  -23.0218
            12  C1a C    36.0942  -24.9183
            13  C1a C    33.9051  -24.9183
            14  C1x C    31.7156  -24.9127
            15  O2x O    30.6064  -23.0218
            16  O2a O    38.9933  -18.0687
            17  C1z C    30.6064  -25.5544
            18  C1y C    29.5094  -23.6524
            19  C1y C    35.5430  -14.6467
            20  C1y C    29.5094  -24.9127
            21  C1a C    29.7511  -26.7644
            22  O7a O    31.4965  -27.2021
            23  C1a C    28.4226  -23.0218
            24  C1y C    35.5374  -13.3463
            25  C1y C    34.4228  -15.3054
            26  O7a O    28.4226  -25.5544
            27  C1x C    34.4059  -12.7101
            28  C1b C    36.6231  -12.7044
            29  C1y C    34.4283  -16.6057
            30  O2a O    33.4591  -14.6803
            31  C1y C    34.4059  -11.4332
            32  C4a C    37.7268  -13.3296
            33  C1x C    33.2968  -17.2588
            34  O7a O    35.5319  -17.2353
            35  C1y C    33.2911  -10.8025
            36  C1a C    35.4973  -10.7970
            37  O4a O    38.8181  -12.6877
            38  C7x C    32.1482  -16.6226
            39  C2x C    32.1998  -11.4332
            40  O7a O    33.2911   -9.5431
            41  O7x O    31.0011  -17.2532
            42  O6a O    32.1482  -15.3557
            43  C2x C    32.1998  -12.7101
            44  C1y C    29.8696  -16.5655
            45  C2x C    31.0794  -13.3463
            46  C1x C    29.9229  -15.2259
            47  C1a C    28.7548  -17.1737
            48  C2x C    31.0625  -14.6299
            49  C1a C    33.4489  -13.4192
            50  C7a C    27.3298  -24.9344
            51  C1b C    26.2429  -25.5761
            52  O6a O    27.3172  -23.6794
            53  C1a C    25.1501  -24.9629
            54  C7a C    35.5895  -18.5662
            55  O6a O    36.6712  -19.2456
            56  C7a C    34.5353   -8.8249
            57  C1a C    35.7265   -9.5130
            58  O6a O    34.5356   -7.4202
            59  C7a C    32.8965  -27.2021
            60  O6a O    33.6096  -28.4368
            61  C1a C    33.5854  -26.0092
            62  C1b C    34.3646  -19.2787
            63  C1a C    33.1417  -18.5782
BOND        65
            1     5  11 1 #Down
            2     6  12 1
            3     6  13 1
            4     7  14 1
            5     7  15 1
            6    10  16 1 #Up
            7    14  17 1
            8    15  18 1
            9    19  16 1 #Down
            10   17  20 1
            11   17  21 1 #Down
            12   17  22 1 #Up
            13   18  23 1 #Down
            14   19  24 1
            15   19  25 1
            16   20  26 1 #Up
            17   24  27 1
            18   24  28 1 #Down
            19   25  29 1
            20   25  30 1 #Down
            21   27  31 1
            22   28  32 1
            23   29  33 1
            24   29  34 1 #Down
            25   31  35 1
            26   31  36 1 #Down
            27   32  37 2
            28   33  38 1
            29   35  39 1
            30   35  40 1 #Down
            31   38  41 1
            32   38  42 2
            33   39  43 2
            34   41  44 1
            35   43  45 1
            36   44  46 1
            37   44  47 1 #Down
            38   45  48 2
            39    8  10 1
            40   18  20 1
            41   46  48 1
            42   30  49 1
            43    1   2 1
            44   26  50 1
            45    1   3 1 #Down
            46   50  51 1
            47    1   4 1
            48   50  52 2
            49    2   5 1
            50   51  53 1
            51    2   6 1 #Up
            52    7   3 1 #Up
            53   34  54 1
            54    4   8 1
            55    4   9 1 #Up
            56   54  55 2
            57    5  10 1
            58   40  56 1
            59   56  57 1
            60   56  58 2
            61   22  59 1
            62   59  60 2
            63   59  61 1
            64   54  62 1
            65   62  63 1
///
ENTRY       D01637                      Drug
NAME        Betamethasone dipropionate (JP18/USP);
            Diprolene (TN);
            Rinderon-DP (TN);
            Sernivo (TN)
FORMULA     C28H37FO7
EXACT_MASS  504.2523
MOL_WEIGHT  504.5876
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
            Product (mixture): D10300<US> D10534<JP/US>
EFFICACY    Anti-inflammatory, Antipruritic, Glucocorticoid receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 5593-20-4
            PubChem: 7848700
            ChEBI: 31276
            LigandBox: D01637
            NIKKAJI: J8.022E
ATOM        36
            1   C2x C     6.3892  -13.6510
            2   C5x C     6.3892  -15.0117
            3   C2x C     7.5675  -15.6920
            4   C2y C     8.7459  -15.0117
            5   C1z C     8.7459  -13.6510
            6   C2x C     7.5675  -12.9707
            7   C1x C     9.9243  -15.6920
            8   C1x C    11.1026  -15.0117
            9   C1y C    11.1026  -13.6510
            10  C1z C     9.9243  -12.9707
            11  C1y C    12.2810  -12.9707
            12  C1z C    12.2810  -11.6100
            13  C1x C    11.1026  -10.9297
            14  C1y C     9.9243  -11.6100
            15  C1x C    14.6377  -12.9707
            16  C1y C    14.6377  -11.6100
            17  C1z C    13.4594  -10.9297
            18  C1a C     8.7459  -12.2903
            19  O1a O     8.7479  -10.9309
            20  C1a C    12.2810  -10.2494
            21  C1a C    15.8036  -10.9368
            22  C5a C    13.4594   -9.2289
            23  X   F     9.9243  -14.3313
            24  O7a O    15.2677   -9.8294
            25  O5x O     5.2109  -15.6920
            26  O5a O    14.6417   -8.5463
            27  C1b C    12.2849   -8.5508
            28  O7a O    11.1250   -9.2207
            29  C7a C     9.9245   -8.5280
            30  C1b C     8.7188   -9.2247
            31  C1a C     7.5362   -8.5423
            32  O6a O     9.9243   -7.1401
            33  C7a C    16.6677   -9.8294
            34  O6a O    17.3532  -11.0163
            35  C1b C    17.3786   -8.5985
            36  C1a C    18.7600   -8.5989
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   29  32 2
            36   24  33 1
            37   33  34 2
            38   33  35 1
            39   35  36 1
///
ENTRY       D01638                      Drug
NAME        Afloqualone (JP18/INN);
            Airomate (TN)
FORMULA     C16H14FN3O
EXACT_MASS  283.1121
MOL_WEIGHT  283.3003
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Therapeutic category: 1249
            Product: D01638<JP>
EFFICACY    Muscle relaxant
COMMENT     Quinazolinone derivative
INTERACTION  
DBLINKS     CAS: 56287-74-2
            PubChem: 7848701
            ChEBI: 31177
            LigandBox: D01638
            NIKKAJI: J3.197F
ATOM        21
            1   C8y C    17.5791  -17.6924
            2   C8x C    17.5791  -19.0929
            3   C8x C    18.7949  -19.7932
            4   C8x C    18.7949  -16.9921
            5   C8y C    20.0036  -17.6924
            6   C8y C    19.9975  -19.0929
            7   N5x N    21.2074  -19.7983
            8   C8y C    22.4234  -19.1033
            9   N4y N    22.4294  -17.7027
            10  C8y C    21.2195  -16.9974
            11  C8y C    23.6452  -17.0077
            12  O5x O    21.2254  -15.5968
            13  C1b C    23.6333  -19.8086
            14  N1a N    16.3665  -16.9914
            15  C8x C    24.8514  -17.7163
            16  C8x C    26.0674  -17.0213
            17  C8x C    26.0733  -15.6208
            18  C8x C    24.8634  -14.9154
            19  C8y C    23.6476  -15.6104
            20  C1a C    22.4367  -14.9066
            21  X   F    24.8492  -19.1136
BOND        23
            1    10   5 1
            2     9  11 1
            3     1   2 2
            4    10  12 2
            5     2   3 1
            6     8  13 1
            7     3   6 2
            8     1  14 1
            9     5   4 2
            10    4   1 1
            11    5   6 1
            12    6   7 1
            13    7   8 2
            14   11  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  11 1
            20    8   9 1
            21   19  20 1
            22    9  10 1
            23   13  21 1
///
ENTRY       D01639                      Drug
NAME        Tibolone (JAN/USAN/INN)
FORMULA     C21H28O2
EXACT_MASS  312.2089
MOL_WEIGHT  312.4458
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CX01
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     selective estrogen receptor modulators (SERMs)
            Menopausal symptoms suppressant
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 5630-53-5
            PubChem: 7848702
            ChEBI: 32223
            LigandBox: D01639
            NIKKAJI: J8.033K
ATOM        23
            1   C1x C    20.7987  -18.9648
            2   C5x C    20.7987  -20.3340
            3   C1x C    21.9874  -21.0187
            4   C1x C    21.9874  -18.2801
            5   C2y C    23.1691  -18.9648
            6   C2y C    23.1633  -20.3340
            7   C1x C    24.3462  -21.0236
            8   C1y C    25.5349  -20.3442
            9   C1y C    24.3580  -18.2853
            10  C1y C    25.5351  -18.9777
            11  C1x C    25.5575  -16.2465
            12  C1x C    24.3691  -16.9195
            13  C1z C    26.7320  -16.9461
            14  C1y C    26.7181  -18.3004
            15  C1x C    29.0641  -18.2546
            16  C1x C    29.0780  -16.9701
            17  C1z C    27.9119  -16.2809
            18  C1a C    26.7193  -21.0313
            19  C1a C    26.7184  -15.5761
            20  O1a O    27.9010  -14.6255
            21  C3b C    29.0905  -15.5831
            22  C3a C    30.2730  -14.8915
            23  O5x O    19.6134  -21.0193
BOND        26
            1    11  12 1
            2    12   9 1
            3     2   3 1
            4     3   6 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8    13  14 1
            9    15  16 1
            10   16  17 1
            11   17  13 1
            12   14  15 1
            13    8  10 1
            14    8  18 1 #Down
            15    9   5 1
            16    5   4 1
            17    4   1 1
            18   13  19 1 #Up
            19   17  20 1 #Up
            20    1   2 1
            21   17  21 1 #Down
            22    9  10 1
            23   21  22 3
            24   10  14 1
            25    2  23 2
            26   13  11 1
///
ENTRY       D01640                      Drug
NAME        Tocamphyl (JAN/USAN/INN)
FORMULA     C19H26O4. C4H11NO2
EXACT_MASS  423.2621
MOL_WEIGHT  423.543
EFFICACY    Choleretic
DBLINKS     CAS: 5634-42-4
            PubChem: 7848703
            ChEBI: 32237
            LigandBox: D01640
            NIKKAJI: J349.751H
ATOM        30
            1   C6a C    14.3834  -17.2465
            2   O6a O    13.1649  -17.9436
            3   C1y C    15.5939  -17.9574
            4   O6a O    14.3213  -15.8450
            5   C7a C    19.0818  -17.2604
            6   C1z C    17.8704  -17.9574
            7   O7a O    20.2923  -17.9715
            8   O6a O    19.0897  -15.8589
            9   C1x C    17.4293  -19.2900
            10  C1z C    16.7321  -17.1279
            11  C1x C    16.0278  -19.2900
            12  C1a C    17.4364  -15.9305
            13  C1a C    16.0631  -15.9025
            14  C1c C    21.5110  -17.2742
            15  C8y C    22.7217  -17.9852
            16  C1a C    21.5189  -15.8727
            17  C8x C    22.7800  -19.3809
            18  C8x C    23.9207  -20.0849
            19  C8y C    25.1393  -19.3946
            20  C8x C    25.1473  -17.9931
            21  C8x C    23.9366  -17.2822
            22  C1a C    26.3500  -20.0988
            23  C1a C    18.8308  -18.9589
            24  O1a O    29.4438  -18.3109
            25  C1b C    30.6552  -17.6136
            26  C1b C    31.8665  -18.3039
            27  N1b N    33.0777  -17.6067
            28  C1b C    34.2891  -18.2968
            29  C1b C    35.5005  -17.5996
            30  O1a O    36.7117  -18.2897
BOND        30
            1     9   6 1
            2     6  10 1
            3    15  17 2
            4    17  18 1
            5    18  19 2
            6    19  20 1
            7    20  21 2
            8    21  15 1
            9    10   3 1
            10   19  22 1
            11    3  11 1
            12    6  23 1
            13   11   9 1
            14    5   6 1
            15   10  12 1
            16    1   3 1
            17   10  13 1
            18    5   7 1
            19    7  14 1
            20   14  15 1
            21    5   8 2
            22   14  16 1
            23    1   4 2
            24    1   2 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
///
ENTRY       D01641                      Drug
NAME        Hexestrol (JAN/INN)
FORMULA     C18H22O2
EXACT_MASS  270.162
MOL_WEIGHT  270.3661
REMARK      Same as: C13101
            Chemical structure group: DG02847
EFFICACY    Estrogen receptor agonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 5635-50-7
            PubChem: 7848704
            ChEBI: 31669
            PDB-CCD: HXS
            LigandBox: D01641
            NIKKAJI: J23.064B
ATOM        20
            1   C8x C    25.9935  -19.6105
            2   C8y C    27.1960  -18.8878
            3   C8x C    27.2397  -17.4827
            4   C8x C    26.0147  -16.8062
            5   C8y C    24.8123  -17.5289
            6   C8x C    24.7649  -18.9281
            7   C1c C    23.5959  -16.8530
            8   C1c C    23.6196  -15.4531
            9   C8y C    22.4002  -14.7724
            10  C8x C    22.3801  -13.3760
            11  C8x C    21.1608  -12.6953
            12  C8y C    19.9616  -13.4108
            13  C8x C    19.9817  -14.8071
            14  C8x C    21.2010  -15.4880
            15  C1b C    24.8236  -14.7330
            16  C1b C    22.3924  -17.5742
            17  O1a O    18.7366  -12.7269
            18  O1a O    28.4235  -19.5672
            19  C1a C    26.0491  -15.4157
            20  C1a C    21.1662  -16.8928
BOND        21
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    5   7 1
            11    8  15 1
            12    1   2 2
            13    7  16 1
            14    7   8 1
            15   12  17 1
            16    2   3 1
            17    2  18 1
            18    8   9 1
            19   15  19 1
            20    3   4 2
            21   16  20 1
///
ENTRY       D01642                      Drug
NAME        Bismuth subnitrate (JP18/USP);
            Mammol (TN)
FORMULA     BiN3H2O9
EXACT_MASS  396.9595
MOL_WEIGHT  397.011
REMARK      Same as: C13102
            Therapeutic category: 2315
            ATC code: A02BX12
            Product: D01642<JP>
EFFICACY    Antidiarrheal
INTERACTION  
DBLINKS     CAS: 1304-85-4
            PubChem: 7848705
            ChEBI: 31293
ATOM        13
            1   N2b N    19.4541  -15.0398 #+
            2   O2a O    19.4472  -16.4357
            3   O3a O    18.4599  -14.0456 #-
            4   O3a O    20.8697  -14.1246
            5   Z   Bi   20.6528  -17.1338
            6   O2a O    21.8626  -16.4373
            7   N1c N    23.0707  -17.1366 #+
            8   O3a O    24.6306  -16.4401 #-
            9   O1b O    23.0690  -18.5327
            10  O2a O    20.6922  -18.5298
            11  N2b N    19.0833  -19.2217 #+
            12  O3a O    17.8778  -18.5176
            13  O3a O    19.0760  -20.6168 #-
BOND        12
            1     6   7 1
            2     1   4 2
            3     7   8 1
            4     7   9 1
            5     2   5 1
            6     5  10 1
            7     1   3 1
            8    10  11 1
            9     6   5 1
            10   11  12 2
            11    1   2 1
            12   11  13 1
///
ENTRY       D01643                      Drug
NAME        Aluminoparaaminosalicylate calcium hydrate (JAN);
            Aluminoparaaminosalicylate calcium pentahydrate;
            Aluminoparaaminosalicylate calcium;
            Alumino nippas calcium (TN)
FORMULA     (C7H5NO3)2. Al. H2O. OH. 5H2O. Ca
EXACT_MASS  494.0641
MOL_WEIGHT  494.3976
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Therapeutic category: 6221
            Chemical structure group: DG01873
            Product (DG01873): D03368<JP> D01643<JP>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Paraaminosalicylic acid derivative
INTERACTION  
DBLINKS     PubChem: 7848706
            LigandBox: D01643
ATOM        31
            1   O6a O    26.5311  -17.2941
            2   O1a O    27.7440  -19.3950 #-
            3   C8y C    28.9570  -18.6947
            4   C8y C    28.9570  -17.2941
            5   C6a C    27.7440  -16.5938
            6   C8x C    30.1699  -19.3950
            7   C8y C    31.3829  -18.6947
            8   C8x C    31.3829  -17.2941
            9   C8x C    30.1699  -16.5938
            10  N1a N    32.5850  -19.3888
            11  O6a O    27.7440  -15.1933 #-
            12  O0  O    24.7858  -16.2437 #-
            13  O0  O    25.2760  -20.2353
            14  C8y C    17.8530  -17.2941
            15  C8x C    17.8530  -18.6947
            16  C8x C    19.0659  -19.3950
            17  C8y C    20.2789  -18.6947
            18  C8y C    20.2789  -17.2941
            19  C8x C    19.0659  -16.5938
            20  C6a C    21.4918  -19.3950
            21  O6a O    22.7047  -18.6947
            22  O1a O    21.4918  -16.5938 #-
            23  N1a N    16.6401  -16.5938
            24  O6a O    21.4918  -20.7955 #-
            25  Z   Al   24.0856  -17.9944 #3+
            26  Z   Ca   36.4106  -16.2440 #2+
            27  O0  O    37.5200  -18.3400
            28  O0  O    37.5200  -18.3400
            29  O0  O    37.5200  -18.3400
            30  O0  O    37.5200  -18.3400
            31  O0  O    37.5200  -18.3400
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     1   5 2
            5     3   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     4   9 2
            10    7  10 1
            11    5  11 1
            12   14  15 2
            13   15  16 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   14  19 1
            18   17  20 1
            19   20  21 2
            20   18  22 1
            21   14  23 1
            22   20  24 1
BRACKET     1    14.9100  -21.3500   14.9100  -13.2300
            1    34.5100  -13.2300   34.5100  -21.3500
            1  1 #GEN
            2    35.4900  -19.3900   35.4900  -17.4300
            2    38.1500  -17.4300   38.1500  -19.3900
            2  5
  ORIGINAL  2   27
  REPEAT    2   28  29  30  31
///
ENTRY       D01644                      Drug
NAME        Ferric ammonium citrate (JAN/USP);
            Ferriseltz (TN)
FORMULA     C6H5O7. xFe. xNH3
REMARK      Therapeutic category: 7290
            ATC code: V08CA07
            Product: D01644<JP>
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 1185-57-5
            PubChem: 7848707
            ChEBI: 31604
            LigandBox: D01644
            NIKKAJI: J1.236J
ATOM        15
            1   Z   Fe   25.8234  -15.9601 #3+
            2   N0  N    26.3253  -19.7076
            3   C1d C    20.5390  -17.1422
            4   C1b C    19.3277  -17.8385
            5   C1b C    21.7502  -17.8325
            6   C6a C    21.2294  -15.9250
            7   O1a O    19.8308  -15.9250
            8   C6a C    18.1222  -17.1480
            9   C6a C    21.7385  -19.2311
            10  O6a O    20.5213  -14.7080 #-
            11  O6a O    22.6338  -15.9250
            12  O6a O    16.9111  -17.8502 #-
            13  O6a O    18.1105  -15.7495
            14  O6a O    22.9498  -19.9333 #-
            15  O6a O    20.5213  -19.9274
BOND        12
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     6  11 2
            9     8  12 1
            10    8  13 2
            11    9  14 1
            12    9  15 2
BRACKET     1    25.1300  -17.0100   25.1300  -14.4900
            1    27.6500  -14.4900   27.6500  -17.0100
            1  x
  ORIGINAL  1    1
  REPEAT    1 
            2    25.3400  -21.0700   25.3400  -18.6900
            2    28.0700  -18.6900   28.0700  -21.0700
            2  x
  ORIGINAL  2    2
  REPEAT    2 
///
ENTRY       D01645                      Drug
NAME        Gadodiamide hydrate (JAN);
            Omniscan (TN)
FORMULA     C16H26N5O8. Gd. xH2O
REMARK      Same as: C13106
            Therapeutic category: 7290
            ATC code: V08CA03
            Chemical structure group: DG01184
            Product (DG01184): D01645<JP/US>
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     CAS: 122795-43-1
            PubChem: 7848708
            ChEBI: 31642
            LigandBox: D01645
ATOM        31
            1   O6a O    13.4013  -17.0337 #-
            2   C6a C    14.0905  -18.2436
            3   C1b C    15.4839  -18.2481
            4   N1c N    16.1878  -17.0426
            5   C1b C    19.6709  -18.2647
            6   C6a C    21.0705  -18.2647
            7   O6a O    21.7740  -17.0514
            8   N1c N    18.9746  -17.0514
            9   C1a C    15.4846  -13.0300
            10  O6a O    21.7939  -14.2503 #-
            11  C6a C    21.0904  -13.0371
            12  C1b C    19.6908  -13.0371
            13  N1c N    18.9945  -14.2503
            14  C1b C    20.1912  -16.3613
            15  C1b C    20.1981  -14.9617
            16  C1b C    16.8771  -18.2525
            17  C1b C    18.2705  -18.2569
            18  C5a C    14.9719  -14.9467
            19  C1b C    14.9719  -16.3463
            20  O6a O    21.7939  -11.8240
            21  O6a O    21.7740  -19.4779 #-
            22  O6a O    13.3903  -19.4546
            23  C1b C    18.2840  -13.0297
            24  C5a C    16.8842  -13.0320
            25  O5a O    13.7590  -14.2428
            26  N1b N    16.1899  -14.2465
            27  N1b N    15.8924  -12.0379
            28  O5a O    17.8760  -12.0379
            29  C1a C    14.4928  -12.0379
            30  Z   Gd   25.1279  -15.8785 #3+
            31  O0  O    29.6223  -15.8714
BOND        28
            1     4  16 1
            2    16  17 1
            3    17   8 1
            4    26   9 1
            5    18  19 1
            6    19   4 1
            7    26  18 1
            8     2   3 1
            9     5   6 1
            10   11  20 2
            11    6   7 2
            12    6  21 1
            13    8   5 1
            14    2  22 2
            15   10  11 1
            16   11  12 1
            17   13  23 1
            18   23  24 1
            19   18  25 2
            20   12  13 1
            21    3   4 1
            22   24  27 1
            23    8  14 1
            24   24  28 2
            25   14  15 1
            26   27  29 1
            27   15  13 1
            28    1   2 1
BRACKET     1    27.7900  -17.2200   27.7900  -14.8400
            1    30.5200  -14.8400   30.5200  -17.2200
            1  x
  ORIGINAL  1   31
  REPEAT    1 
///
ENTRY       D01646                      Drug
NAME        Gadoversetamide (JAN/USP/INN);
            Optimark (TN)
FORMULA     C20H34N5O10. Gd
EXACT_MASS  662.1547
MOL_WEIGHT  661.7615
REMARK      ATC code: V08CA06
EFFICACY    Diagnostic aid (paramagnetic, brain disorders, spine disorders)
DBLINKS     CAS: 131069-91-5
            PubChem: 7848709
            ChEBI: 31644
            LigandBox: D01646
ATOM        36
            1   N1b N    17.5913  -16.2598
            2   C5a C    18.8024  -15.5587
            3   C1b C    20.0135  -16.2527
            4   N1c N    21.2246  -15.5515
            5   C1b C    22.4357  -16.2455
            6   C1b C    23.6468  -15.5444
            7   N1c N    24.8579  -16.2386
            8   C1b C    26.0689  -15.5374
            9   C1b C    27.2800  -16.2314
            10  N1c N    28.4911  -15.5303
            11  C1b C    29.7022  -16.2243
            12  C5a C    30.9133  -15.5231
            13  N1b N    32.1244  -16.2173
            14  O5a O    18.7993  -14.1563
            15  O5a O    30.9103  -14.1208
            16  C1b C    24.8610  -17.6409
            17  C6a C    23.6480  -18.3446
            18  O6a O    23.6512  -19.7470 #-
            19  O6a O    22.4321  -17.6462
            20  C1b C    21.2215  -14.1492
            21  C6a C    22.4345  -13.4453
            22  O6a O    22.4313  -12.0430 #-
            23  O6a O    23.6504  -14.1439
            24  C1b C    28.4881  -14.1279
            25  C6a C    27.2720  -13.4295
            26  O6a O    27.2690  -12.0272 #-
            27  O6a O    26.0592  -14.1332
            28  C1b C    33.3355  -15.5160
            29  C1b C    34.5467  -16.2172
            30  O2a O    35.7578  -15.5160
            31  C1a C    36.9689  -16.2172
            32  C1b C    16.3802  -15.5585
            33  C1b C    15.1691  -16.2597
            34  O2a O    13.9580  -15.5585
            35  C1a C    12.7469  -16.2597
            36  Z   Gd   24.5039  -12.3078 #3+
BOND        34
            1    12  13 1
            2     2  14 2
            3     5   6 1
            4    12  15 2
            5     1   2 1
            6     7  16 1
            7     6   7 1
            8    16  17 1
            9    17  18 1
            10    7   8 1
            11   17  19 2
            12    2   3 1
            13    4  20 1
            14    8   9 1
            15   20  21 1
            16   21  22 1
            17    9  10 1
            18   21  23 2
            19    3   4 1
            20   13  28 1
            21   28  29 1
            22   10  24 1
            23   29  30 1
            24   10  11 1
            25   30  31 1
            26   24  25 1
            27    1  32 1
            28   25  26 1
            29   32  33 1
            30   11  12 1
            31   33  34 1
            32   25  27 2
            33   34  35 1
            34    4   5 1
///
ENTRY       D01647                      Drug
NAME        Ethyl parahydroxybenzoate (JP18);
            Ethylparaben (NF);
            Ethyl parahydroxybenzoate (TN)
FORMULA     C9H10O3
EXACT_MASS  166.063
MOL_WEIGHT  166.1739
EFFICACY    Pharmaceutic aid (antifungal preservative)
DBLINKS     CAS: 120-47-8
            PubChem: 7848710
            ChEBI: 31575
            PDB-CCD: E4B
            LigandBox: D01647
            NIKKAJI: J2.917C
ATOM        12
            1   C8x C     7.4200  -13.7200
            2   C8x C     7.4200  -15.1200
            3   C8y C     8.6324  -15.8200
            4   C8x C     9.8449  -15.1200
            5   C8x C     9.8449  -13.7200
            6   C8y C     8.6324  -13.0200
            7   C7a C     8.6324  -11.6202
            8   O1a O     8.6324  -17.2198
            9   O7a O     7.4032  -10.9103
            10  O6a O     9.8280  -10.9298
            11  C1b C     6.1992  -11.6054
            12  C1a C     5.0163  -10.9223
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
///
ENTRY       D01648                      Drug
NAME        Hyoscyamine methylbromide (JAN)
FORMULA     C18H26NO3. Br
EXACT_MASS  383.1096
MOL_WEIGHT  384.3079
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C13109
            ATC code: A03BA03
            Chemical structure group: DG00053
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 7848711
            ChEBI: 31681
            LigandBox: D01648
ATOM        23
            1   C1x C    28.3306  -36.1582
            2   C1x C    28.6501  -35.0172
            3   C1y C    29.4716  -35.8843
            4   C1y C    29.7911  -34.7434
            5   N2y N    28.5589  -33.4655 #+
            6   C1x C    31.2971  -35.8843
            7   C1x C    31.0233  -34.7434
            8   C1y C    32.3012  -36.4320
            9   O7a O    33.3509  -37.2991
            10  C7a C    34.5375  -37.2991
            11  C1c C    35.1308  -36.2494
            12  O6a O    35.1308  -38.3944
            13  C8y C    36.3175  -36.2494
            14  C1b C    34.5375  -35.2453
            15  O1a O    35.1308  -34.1957
            16  C8x C    37.0052  -37.4410
            17  C8x C    38.3684  -37.4413
            18  C8x C    39.0503  -36.2608
            19  C8x C    38.3627  -35.0692
            20  C8x C    36.9994  -35.0689
            21  C1a C    27.8294  -32.3124
            22  C1a C    27.3618  -34.0621
            23  X   Br   32.2610  -32.4960 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 1
///
ENTRY       D01649                      Drug
NAME        Propicillin potassium (JAN)
FORMULA     C18H21N2O5S. K
EXACT_MASS  416.0808
MOL_WEIGHT  416.533
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      Same as: C13110
            ATC code: J01CE03
            Chemical structure group: DG00536
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 1245-44-9
            PubChem: 7848712
            ChEBI: 32062
            LigandBox: D01649
            NIKKAJI: J8.776I
ATOM        27
            1   C1y C    28.2474  -15.2160
            2   C5x C    28.2474  -16.6202
            3   N1y N    29.6517  -16.6202
            4   C1y C    29.6517  -15.2160
            5   C1y C    30.9856  -17.0414
            6   C1z C    31.8280  -15.9180
            7   S2x S    30.9856  -14.7946
            8   C1a C    32.8111  -16.9009
            9   C1a C    32.8111  -14.9350
            10  C6a C    31.4771  -18.3753
            11  O6a O    32.8811  -18.3753 #-
            12  O6a O    30.6344  -19.4986
            13  N1b N    27.0539  -14.5138
            14  C5a C    25.8603  -15.2160
            15  O5x O    27.0539  -17.3222
            16  O5a O    25.8603  -16.6202
            17  C1c C    24.6414  -14.5187
            18  O2a O    23.4495  -15.2137
            19  C8y C    22.2365  -14.5133
            20  C1b C    24.6354  -13.1543
            21  C8x C    22.2362  -13.0845
            22  C8x C    21.0242  -12.3850
            23  C8x C    19.8125  -13.0849
            24  C8x C    19.8127  -14.5138
            25  C8x C    21.0247  -15.2132
            26  C1a C    25.8457  -12.4484
            27  Z   K    34.3547  -18.4020 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   20  26 1
///
ENTRY       D01650                      Drug
NAME        Proxazole citrate (JAN/USAN);
            Toness (TN)
FORMULA     C17H25N3O. C6H8O7
EXACT_MASS  479.2268
MOL_WEIGHT  479.5234
REMARK      ATC code: A03AX07
            Chemical structure group: DG00048
EFFICACY    Analgesic, Anti-inflammatory, Smooth muscle relaxant
DBLINKS     CAS: 132-35-4
            PubChem: 7848713
            ChEBI: 32069
            LigandBox: D01650
            NIKKAJI: J327.461F
ATOM        34
            1   C1d C    35.5831  -18.7099
            2   C1b C    34.3733  -19.4052
            3   C1b C    36.7930  -19.3994
            4   C6a C    36.2728  -17.4941
            5   O1a O    34.8759  -17.4941
            6   C6a C    33.1692  -18.7156
            7   C6a C    36.8512  -20.7963
            8   O6a O    35.5655  -16.2785
            9   O6a O    37.6754  -17.4941
            10  O6a O    31.9596  -19.4169
            11  O6a O    33.1576  -17.3188
            12  O6a O    37.9911  -21.4976
            13  O6a O    35.5655  -21.4917
            14  C8x C    16.0614  -18.9285
            15  C8x C    16.0614  -17.5265
            16  C8x C    17.2794  -16.8290
            17  C8y C    18.4834  -17.5265
            18  C8x C    18.4834  -18.9285
            19  C8x C    17.2794  -19.6332
            20  C1c C    19.6989  -16.8300
            21  C8y C    20.8520  -17.6246
            22  N5x N    21.9789  -16.7901
            23  C8y C    23.1200  -17.6054
            24  N5x N    21.2818  -18.9445
            25  O2x O    22.6796  -18.9417
            26  C1b C    24.3367  -16.9091
            27  N1c N    26.7535  -16.9159
            28  C1b C    25.5439  -17.6107
            29  C1b C    19.6637  -15.4828
            30  C1a C    20.9930  -14.7895
            31  C1b C    27.9601  -17.6161
            32  C1a C    29.1697  -16.9213
            33  C1b C    26.7567  -15.5209
            34  C1a C    27.9664  -14.8261
BOND        34
            1     3   7 1
            2     4   8 1
            3     4   9 2
            4     6  10 1
            5     6  11 2
            6     7  12 1
            7     7  13 2
            8     1   2 1
            9     1   3 1
            10    1   4 1
            11    1   5 1
            12    2   6 1
            13   17  18 1
            14   21  22 1
            15   23  25 1
            16   24  21 2
            17   24  25 1
            18   18  19 2
            19   19  14 1
            20   23  26 1
            21   17  20 1
            22   14  15 2
            23   20  21 1
            24   15  16 1
            25   27  28 1
            26   28  26 1
            27   22  23 2
            28   16  17 2
            29   20  29 1
            30   29  30 1
            31   27  31 1
            32   31  32 1
            33   27  33 1
            34   33  34 1
///
ENTRY       D01651                      Drug
NAME        Ancitabine hydrochloride (JAN)
FORMULA     C9H11N3O4. HCl
EXACT_MASS  261.0516
MOL_WEIGHT  261.6623
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Same as: C13112
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DNA polymerase
INTERACTION  
DBLINKS     CAS: 10212-25-6
            PubChem: 7848714
            ChEBI: 74843
            LigandBox: D01651
            NIKKAJI: J268.819K
ATOM        17
            1   X   Cl   25.2357  -19.9363
            2   O2x O    19.6746  -15.3163
            3   C1y C    18.5383  -16.1428
            4   C1y C    18.9741  -17.4743
            5   C1y C    20.8111  -16.1428
            6   C1y C    20.3780  -17.4757
            7   O2x O    21.5118  -18.2997
            8   N4y N    22.2126  -16.1428
            9   C8y C    22.6382  -17.4763
            10  N5x N    24.0059  -17.7744
            11  C8y C    24.9480  -16.7391
            12  C8x C    24.5223  -15.4057
            13  C8x C    23.2481  -15.1075
            14  C1b C    17.2054  -15.7117
            15  O1a O    16.1656  -16.6504
            16  O1a O    18.1513  -18.6081
            17  N2a N    26.3166  -17.0374
BOND        18
            1     4   6 1
            2     5   2 1
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     5   6 1
            10    3  14 1 #Up
            11    6   7 1
            12   14  15 1
            13    7   9 1
            14    4  16 1 #Down
            15    5   8 1
            16   11  17 2
            17    2   3 1
            18    3   4 1
///
ENTRY       D01652                      Drug
NAME        Apafant (JAN/USAN/INN)
FORMULA     C22H22ClN5O2S
EXACT_MASS  455.1183
MOL_WEIGHT  455.9604
EFFICACY    Platelet activating factor antagonist
TARGET      PTAFR [HSA:5724] [KO:K04279]
DBLINKS     CAS: 105219-56-5
            PubChem: 7848715
            ChEBI: 31226 92490
            LigandBox: D01652
            NIKKAJI: J240.205J
ATOM        31
            1   C2y C    22.1401  -17.0412
            2   C8y C    21.2968  -15.9301
            3   C8y C    21.6325  -14.5714
            4   N4y N    22.8952  -13.9925
            5   N2x N    23.5478  -16.9964
            6   C8y C    24.1505  -14.6157
            7   C1x C    24.4374  -15.9862
            8   C8y C    21.5047  -18.2926
            9   C8x C    20.1012  -18.2926
            10  C8x C    19.4002  -19.5068
            11  C8x C    20.1012  -20.7208
            12  C8x C    21.5047  -20.7208
            13  C8y C    22.2057  -19.5068
            14  X   Cl   23.6185  -19.5069
            15  N5x N    25.1312  -13.6144
            16  N5x N    24.4819  -12.3724
            17  C8y C    23.1000  -12.6061
            18  S2x S    20.4440  -13.8323
            19  C8y C    19.3739  -14.7342
            20  C8x C    19.9009  -15.9606
            21  C1a C    22.1177  -11.6438
            22  C1b C    18.1597  -14.0333
            23  C1b C    16.9456  -14.7342
            24  C5a C    15.7354  -14.0354
            25  N1y N    14.5533  -14.7178
            26  O5a O    15.7351  -12.6161
            27  C1x C    14.5533  -16.1197
            28  C1x C    13.3393  -14.0168
            29  C1x C    12.1251  -14.7178
            30  O2x O    12.1251  -16.1197
            31  C1x C    13.3393  -16.8207
BOND        35
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16    6  15 2
            17   15  16 1
            18   16  17 2
            19    4  17 1
            20    3  18 1
            21   18  19 1
            22   19  20 2
            23    2  20 1
            24   17  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   27  31 1
///
ENTRY       D01653                      Drug
NAME        Benserazide hydrochloride (JP18)
FORMULA     C10H15N3O5. HCl
EXACT_MASS  293.0778
MOL_WEIGHT  293.7041
CLASS       Cardiovascular agent
             DG01617  Catecholamine synthesis inhibitors
REMARK      Chemical structure group: DG01296
            Product (mixture): D02135<JP>
EFFICACY    Antiparkinsonian, Decarboxylase inhibitor
COMMENT     Peripheral aromatic L-amino acid decarboxylase inhibitors (DCI)
TARGET      DDC [HSA:1644] [KO:K01593]
INTERACTION  
DBLINKS     CAS: 14919-77-8
            PubChem: 7848716
            ChEBI: 31262
            LigandBox: D01653
            NIKKAJI: J369.099G
ATOM        19
            1   C8y C    23.9725  -16.2472
            2   C8y C    23.9725  -17.6495
            3   C8x C    25.1899  -18.3506
            4   C8x C    26.4001  -17.6495
            5   C8y C    26.4001  -16.2472
            6   C8y C    25.1899  -15.5461
            7   O1a O    25.1916  -14.1437
            8   O1a O    22.7584  -15.5454
            9   O1a O    22.7584  -18.3513
            10  C1b C    27.6057  -15.5532
            11  N1b N    28.8168  -16.2543
            12  N1b N    30.0278  -15.5602
            13  C5a C    31.2389  -16.2613
            14  C1c C    32.4500  -15.5673
            15  C1b C    33.6610  -16.2685
            16  O1a O    34.8721  -15.5745
            17  O5a O    31.2359  -17.6636
            18  N1a N    32.4530  -14.1649
            19  X   Cl   34.9641  -18.5135
BOND        18
            1     2   9 1
            2     2   3 1
            3     5  10 1
            4     3   4 2
            5    10  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 2
            9    12  13 1
            10    6   1 1
            11   13  14 1
            12   14  15 1
            13    6   7 1
            14   15  16 1
            15   13  17 2
            16    1   8 1
            17   14  18 1
            18    1   2 2
///
ENTRY       D01654                      Drug
NAME        Bepotastine besylate (USAN);
            Bepotastine besilate (JP18);
            Bepreve (TN);
            Talion (TN)
FORMULA     C21H25ClN2O3. C6H6O3S
EXACT_MASS  546.1591
MOL_WEIGHT  547.0628
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            Chemical structure group: DG01327
            Product (DG01327): D01654<JP/US>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 190786-44-8
            PubChem: 7848717
            ChEBI: 31281
            LigandBox: D01654
            NIKKAJI: J835.189I
ATOM        37
            1   C8x C    30.3566  -24.1077
            2   C8x C    30.3566  -25.5052
            3   C8x C    31.5699  -26.2040
            4   C8x C    32.7759  -25.5052
            5   C8x C    32.7759  -24.1077
            6   C8y C    31.5699  -23.4089
            7   S4a S    31.5716  -22.0113
            8   O1d O    31.6335  -20.6138
            9   O1d O    32.9682  -22.0113
            10  O1d O    30.1730  -22.0113
            11  C1c C    19.5115  -23.1679
            12  C8y C    18.2900  -23.8520
            13  C8y C    20.7041  -23.8870
            14  O2a O    19.5290  -21.7650
            15  C8x C    18.2491  -25.2547
            16  C8x C    17.0857  -23.1270
            17  C1y C    20.8092  -21.0812
            18  C8x C    17.0448  -25.9387
            19  C8x C    15.8582  -23.8168
            20  C8y C    15.8813  -25.2256
            21  X   Cl   14.6073  -25.9096
            22  C1x C    21.9317  -21.7852
            23  C1x C    23.1417  -21.1013
            24  N1y N    23.1544  -19.7115
            25  C1x C    21.9571  -19.0056
            26  C1x C    20.7705  -19.7360
            27  C1b C    24.3620  -19.0070
            28  C1b C    25.5698  -19.6991
            29  C1b C    26.7776  -18.9998
            30  C6a C    27.9854  -19.6922
            31  O6a O    29.1932  -18.9929
            32  O6a O    27.9885  -21.0907
            33  C8x C    20.7475  -25.3060
            34  C8x C    21.8746  -26.0274
            35  C8x C    23.1679  -25.3514
            36  C8x C    23.1946  -23.9325
            37  N5x N    21.9274  -23.2110
BOND        39
            1     6   1 1
            2     6   7 1
            3     7   8 1
            4     1   2 2
            5     7   9 2
            6     2   3 1
            7     7  10 2
            8     3   4 2
            9     4   5 1
            10    5   6 2
            11   11  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   20  21 1
            21   19  20 1
            22   17  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  17 1
            28   24  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   13  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   13  37 1
///
ENTRY       D01655                      Drug
NAME        Adefovir dipivoxil (USAN);
            Adefovir pivoxil (JAN);
            Hepsera (TN)
FORMULA     C20H32N5O8P
EXACT_MASS  501.1989
MOL_WEIGHT  501.4705
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
REMARK      Therapeutic category: 6250
            ATC code: J05AF08
            Chemical structure group: DG01224
            Product (DG01224): D01655<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   Hepatitis B [DS:H00412]
COMMENT     Active form of prodrug: Adefovir [DR:D02768]
TARGET      HBV reverse transcriptase [KO:K21037]
INTERACTION  
DBLINKS     CAS: 142340-99-6
            PubChem: 7848718
            ChEBI: 31175
            LigandBox: D01655
            NIKKAJI: J592.477D
ATOM        34
            1   C8y C    29.9600  -16.0300
            2   C8y C    29.9600  -14.5600
            3   N4y N    28.6300  -16.4500
            4   N5x N    31.1500  -16.6600
            5   N5x N    28.6300  -14.1400
            6   C8y C    31.1500  -13.9300
            7   C8x C    27.7900  -15.3300
            8   C8x C    32.3400  -16.0300
            9   N5x N    32.3400  -14.5600
            10  N1a N    31.1500  -12.5300
            11  C1b C    28.6300  -17.8500
            12  C1b C    27.3700  -18.5500
            13  O2a O    26.1800  -17.8500
            14  C1b C    24.9200  -18.5500
            15  P1b P    23.7300  -17.8500
            16  O2b O    22.5400  -17.1500
            17  O2b O    23.0300  -19.0400
            18  O3b O    24.4300  -16.6600
            19  C1b C    22.5400  -15.7500
            20  O7a O    21.3500  -15.0500
            21  C7a C    20.1600  -15.7500
            22  C1d C    18.9700  -15.0500
            23  C1b C    23.0300  -20.4400
            24  O7a O    21.8092  -21.1430
            25  O6a O    20.1600  -17.1500
            26  C1a C    17.7800  -14.3500
            27  C1a C    19.6700  -13.7900
            28  C1a C    18.2700  -16.2400
            29  C7a C    20.6459  -20.4401
            30  C1d C    19.4251  -21.1431
            31  O6a O    20.6335  -19.0384
            32  C1a C    18.2043  -21.8461
            33  C1a C    20.1281  -22.3639
            34  C1a C    18.7221  -19.9223
BOND        35
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  23 1
            25   23  24 1
            26   21  25 2
            27   22  26 1
            28   22  27 1
            29   22  28 1
            30   24  29 1
            31   29  30 1
            32   29  31 2
            33   30  32 1
            34   30  33 1
            35   30  34 1
///
ENTRY       D01656                      Drug
NAME        Brovincamine fumarate (JAN);
            Sabromin (TN)
FORMULA     C21H25BrN2O3. C4H4O4
EXACT_MASS  548.1158
MOL_WEIGHT  549.411
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03055  Vinca alkaloid, vasodilator
REMARK      Chemical structure group: DG02931
EFFICACY    Antiglaucoma, Vasodilator, Calcium channel blocker
COMMENT     Vinca alkaloid derivative
INTERACTION  
DBLINKS     CAS: 84964-12-5
            PubChem: 7848719
            ChEBI: 31309
            LigandBox: D01656
            NIKKAJI: J245.491B
ATOM        35
            1   O6a O    29.4499  -17.4502
            2   C6a C    30.6573  -16.7553
            3   C2b C    31.8646  -17.4431
            4   C2b C    33.0651  -16.7482
            5   C6a C    34.2726  -17.4360
            6   O6a O    35.4801  -16.7412
            7   O6a O    34.2655  -18.8331
            8   O6a O    30.6543  -15.3583
            9   C8x C    18.3918  -16.4473
            10  C8y C    18.3918  -17.8399
            11  C8x C    19.5978  -18.5362
            12  C8y C    20.8039  -17.8399
            13  C8y C    20.8039  -16.4473
            14  C8x C    19.5978  -15.7510
            15  N4y N    22.1284  -18.2703
            16  C8y C    22.9470  -17.1436
            17  C8y C    22.1284  -16.0170
            18  C1y C    24.3396  -17.1436
            19  N1y N    25.0359  -15.9376
            20  C1x C    24.3396  -14.7315
            21  C1x C    22.9470  -14.7315
            22  C1z C    22.9470  -19.5557
            23  C1x C    24.3396  -19.5557
            24  C1z C    25.0359  -18.3496
            25  C1x C    26.4285  -18.3496
            26  C1x C    27.1248  -17.1436
            27  C1x C    26.4285  -15.9376
            28  X   Br   17.1858  -18.5362
            29  C7a C    22.2601  -20.8082
            30  O1a O    21.5544  -19.5557
            31  O6a O    20.8675  -20.8082
            32  O7a O    22.9887  -22.0395
            33  C1a C    24.3801  -22.0245
            34  C1b C    25.7996  -19.5287
            35  C1a C    27.2299  -19.5138
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   13  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  17 1
            23   15  22 1
            24   22  23 1
            25   23  24 1
            26   18  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   19  27 1
            31   10  28 1
            32   22  29 1 #Down
            33   22  30 1 #Up
            34   29  31 2
            35   29  32 1
            36   32  33 1
            37   24  34 1 #Down
            38   34  35 1
///
ENTRY       D01657                      Drug
NAME        Lormetazepam (JAN/USAN/INN);
            Loramet (TN)
FORMULA     C16H12Cl2N2O2
EXACT_MASS  334.0276
MOL_WEIGHT  335.1847
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1124
            ATC code: N05CD06
            Product: D01657<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 848-75-9
            PubChem: 7848720
            ChEBI: 52993
            LigandBox: D01657
            NIKKAJI: J7.142K
ATOM        22
            1   C2y C    15.6571  -18.0408
            2   C8y C    14.8125  -16.9281
            3   C8y C    15.1487  -15.5674
            4   N1y N    16.4133  -14.9876
            5   N2x N    17.0669  -18.0661
            6   C5x C    17.6705  -15.6117
            7   C1y C    17.9578  -16.9843
            8   C8x C    14.1387  -14.5962
            9   C8x C    12.7928  -14.9854
            10  C8y C    12.4567  -16.3461
            11  C8x C    13.4667  -17.3170
            12  O1a O    19.2928  -17.4227
            13  O5x O    18.7176  -14.6746
            14  X   Cl   11.1039  -16.7371
            15  C8y C    14.9355  -19.2403
            16  C8x C    13.5358  -19.2403
            17  C8x C    12.8359  -20.4525
            18  C8x C    13.5358  -21.6648
            19  C8x C    14.9355  -21.6648
            20  C8y C    15.6354  -20.4525
            21  X   Cl   17.0059  -20.4522
            22  C1a C    16.3652  -13.5811
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14    6  13 2
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   20  21 1
            24    4  22 1
///
ENTRY       D01658                      Drug
NAME        Irsogladine maleate (JP18);
            Gaslon N (TN)
FORMULA     C9H7Cl2N5. C4H4O4
EXACT_MASS  371.0188
MOL_WEIGHT  372.1635
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Chemical structure group: DG01871
            Product (DG01871): D01658<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 84504-69-8
            PubChem: 7848721
            ChEBI: 31721
            LigandBox: D01658
            NIKKAJI: J323.060K J391.475E
ATOM        24
            1   N5x N    16.6600  -14.3500
            2   C8y C    16.6600  -15.7500
            3   N5x N    17.8724  -16.4500
            4   C8y C    19.0849  -15.7500
            5   N5x N    19.0849  -14.3500
            6   C8y C    17.8724  -13.6500
            7   N1a N    17.8724  -12.2502
            8   N1a N    15.4476  -16.4500
            9   C8y C    20.3160  -16.4610
            10  C8y C    20.3157  -17.8499
            11  C8x C    21.5280  -18.5502
            12  C8x C    22.7406  -17.8505
            13  C8y C    22.7409  -16.4616
            14  C8x C    21.5286  -15.7613
            15  X   Cl   23.9653  -15.7551
            16  X   Cl   19.0913  -18.5565
            17  C6a C    30.8885  -15.7362
            18  C2b C    30.2134  -14.5715
            19  O6a O    30.2889  -16.9764
            20  O6a O    32.2391  -15.7299
            21  C2b C    28.5965  -14.5777
            22  C6a C    27.9275  -15.7485
            23  O6a O    26.5769  -15.7485
            24  O6a O    28.6090  -16.9825
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   10  16 1
            18   17  18 1
            19   17  19 1
            20   17  20 2
            21   18  21 2
            22   21  22 1
            23   22  23 1
            24   22  24 2
///
ENTRY       D01659                      Drug
NAME        Syrosingopine (JAN/INN);
            Siringina (TN)
FORMULA     C35H42N2O11
EXACT_MASS  666.2789
MOL_WEIGHT  666.7148
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
EFFICACY    Antihypertensive
COMMENT     Rauwolfia alkaloid
INTERACTION  
DBLINKS     CAS: 84-36-6
            PubChem: 7848722
            ChEBI: 32175
            LigandBox: D01659
            NIKKAJI: J3.879B
ATOM        48
            1   C8x C    21.9069  -15.2574
            2   C8y C    21.9069  -16.6551
            3   C8x C    23.1173  -17.3540
            4   C8y C    24.3277  -16.6551
            5   C8y C    24.3277  -15.2574
            6   C8x C    23.1173  -14.5586
            7   N4x N    25.6572  -17.0870
            8   C8y C    26.4786  -15.9563
            9   C8y C    25.6572  -14.8255
            10  O2a O    20.6964  -17.3540
            11  C1a C    19.5029  -16.6647
            12  C1y C    27.8472  -15.9563
            13  C1x C    28.5459  -17.1667
            14  N1y N    28.5459  -14.7459
            15  C1x C    29.9435  -14.7459
            16  C1x C    27.8567  -13.5524
            17  C1x C    26.4497  -13.5523
            18  C1y C    30.6521  -15.9730
            19  C1y C    29.9435  -17.1667
            20  C1y C    30.6276  -18.3856
            21  C1y C    32.0251  -18.4025
            22  C1y C    32.7338  -17.2090
            23  C1x C    32.0498  -15.9901
            24  O7a O    34.1314  -17.2259
            25  C7a C    34.8450  -16.0241
            26  O6a O    34.1609  -14.7353
            27  C8y C    36.2417  -16.0040
            28  C7a C    29.9140  -19.5874
            29  O6a O    30.5982  -20.8064
            30  O2a O    32.7092  -19.6214
            31  O7a O    28.5163  -19.5874
            32  C1a C    34.1070  -19.6214
            33  C8x C    36.9656  -17.2167
            34  C8y C    38.3633  -17.1965
            35  C8y C    39.0445  -15.9759
            36  C8y C    38.3206  -14.7631
            37  C8x C    36.9229  -14.7835
            38  C1a C    27.8238  -20.7870
            39  O7a O    40.4265  -15.9556
            40  O2a O    39.0017  -13.5426
            41  O2a O    39.0784  -18.3947
            42  C1a C    38.3551  -19.6178
            43  C7a C    41.1495  -17.1662
            44  O7a O    42.5192  -17.1458
            45  O6a O    40.4617  -18.3998
            46  C1b C    43.2450  -18.3607
            47  C1a C    40.4027  -13.5426
            48  C1a C    42.5757  -19.5613
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   17   9 1
            20   15  18 1
            21   13  19 1
            22   19  18 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   18  23 1
            28   22  24 1 #Up
            29   24  25 1
            30   25  26 2
            31   25  27 1
            32   20  28 1 #Up
            33   28  29 2
            34   21  30 1 #Down
            35   28  31 1
            36   30  32 1
            37   27  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   27  37 1
            43   31  38 1
            44   35  39 1
            45   36  40 1
            46   34  41 1
            47   41  42 1
            48   39  43 1
            49   43  44 1
            50   43  45 2
            51   44  46 1
            52   40  47 1
            53   46  48 1
///
ENTRY       D01660                      Drug
NAME        Aceglutamide aluminum (JAN/USAN);
            Glumal (TN)
FORMULA     (C7H11N2O4)5. Al3(OH)4
EXACT_MASS  1084.315
MOL_WEIGHT  1084.8402
REMARK      Chemical structure group: DG01510
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 12607-92-0
            PubChem: 7848723
            ChEBI: 31161
            LigandBox: D01660
ATOM        72
            1   N1a N    18.7600  -18.3400
            2   C5a C    19.9724  -17.6400
            3   C1b C    21.1849  -18.3400
            4   C1b C    22.3973  -17.6400
            5   C1c C    23.6097  -18.3400
            6   O5a O    19.9724  -16.2402
            7   C6a C    23.6097  -19.7399
            8   O6a O    22.3825  -20.4485
            9   O6a O    24.8074  -20.4314 #-
            10  N1b N    24.8222  -17.6400
            11  C5a C    26.0346  -18.3400
            12  C1a C    27.2470  -17.6400
            13  O5a O    26.0346  -19.7400
            14  Z   Al   34.3451  -18.3388 #3+
            15  Z   Al   37.4345  -18.3239 #3+
            16  Z   Al   31.2900  -18.3400 #3+
            17  O0  O    32.9700  -20.3700 #-
            18  O0  O    36.2600  -20.3700 #-
            19  O0  O    32.9700  -15.9600 #-
            20  O0  O    36.2600  -15.9600 #-
            21  N1a N    18.7600  -18.3400
            22  C5a C    19.9724  -17.6400
            23  C1b C    21.1849  -18.3400
            24  C1b C    22.3973  -17.6400
            25  C1c C    23.6097  -18.3400
            26  C6a C    23.6097  -19.7399
            27  O6a O    22.3825  -20.4485
            28  O6a O    24.8074  -20.4314 #-
            29  N1b N    24.8222  -17.6400
            30  C5a C    26.0346  -18.3400
            31  C1a C    27.2470  -17.6400
            32  O5a O    26.0346  -19.7400
            33  O5a O    19.9724  -16.2402
            34  N1a N    18.7600  -18.3400
            35  C5a C    19.9724  -17.6400
            36  C1b C    21.1849  -18.3400
            37  C1b C    22.3973  -17.6400
            38  C1c C    23.6097  -18.3400
            39  C6a C    23.6097  -19.7399
            40  O6a O    22.3825  -20.4485
            41  O6a O    24.8074  -20.4314 #-
            42  N1b N    24.8222  -17.6400
            43  C5a C    26.0346  -18.3400
            44  C1a C    27.2470  -17.6400
            45  O5a O    26.0346  -19.7400
            46  O5a O    19.9724  -16.2402
            47  N1a N    18.7600  -18.3400
            48  C5a C    19.9724  -17.6400
            49  C1b C    21.1849  -18.3400
            50  C1b C    22.3973  -17.6400
            51  C1c C    23.6097  -18.3400
            52  C6a C    23.6097  -19.7399
            53  O6a O    22.3825  -20.4485
            54  O6a O    24.8074  -20.4314 #-
            55  N1b N    24.8222  -17.6400
            56  C5a C    26.0346  -18.3400
            57  C1a C    27.2470  -17.6400
            58  O5a O    26.0346  -19.7400
            59  O5a O    19.9724  -16.2402
            60  N1a N    18.7600  -18.3400
            61  C5a C    19.9724  -17.6400
            62  C1b C    21.1849  -18.3400
            63  C1b C    22.3973  -17.6400
            64  C1c C    23.6097  -18.3400
            65  C6a C    23.6097  -19.7399
            66  O6a O    22.3825  -20.4485
            67  O6a O    24.8074  -20.4314 #-
            68  N1b N    24.8222  -17.6400
            69  C5a C    26.0346  -18.3400
            70  C1a C    27.2470  -17.6400
            71  O5a O    26.0346  -19.7400
            72  O5a O    19.9724  -16.2402
BOND        60
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     5   7 1
            7     7   8 2
            8     7   9 1
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12    5  10 1 #Down
            13   21  22 1
            14   22  23 1
            15   23  24 1
            16   24  25 1
            17   22  33 2
            18   25  26 1
            19   26  27 2
            20   26  28 1
            21   29  30 1
            22   30  31 1
            23   30  32 2
            24   25  29 1 #Down
            25   34  35 1
            26   35  36 1
            27   36  37 1
            28   37  38 1
            29   35  46 2
            30   38  39 1
            31   39  40 2
            32   39  41 1
            33   42  43 1
            34   43  44 1
            35   43  45 2
            36   38  42 1 #Down
            37   47  48 1
            38   48  49 1
            39   49  50 1
            40   50  51 1
            41   48  59 2
            42   51  52 1
            43   52  53 2
            44   52  54 1
            45   55  56 1
            46   56  57 1
            47   56  58 2
            48   51  55 1 #Down
            49   60  61 1
            50   61  62 1
            51   62  63 1
            52   63  64 1
            53   61  72 2
            54   64  65 1
            55   65  66 2
            56   65  67 1
            57   68  69 1
            58   69  70 1
            59   69  71 2
            60   64  68 1 #Down
BRACKET     1    16.6600  -21.3500   16.6600  -15.5400
            1    28.9800  -15.5400   28.9800  -21.3500
            1  5
  ORIGINAL  1    1   2   3   4   5   7   8   9  10  11  12  13   6
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
            1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68
            1   69  70  71  72
///
ENTRY       D01661                      Drug
NAME        Bucolome (JAN/INN);
            Paramidin (TN)
FORMULA     C14H22N2O3
EXACT_MASS  266.163
MOL_WEIGHT  266.3361
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      Therapeutic category: 1149
            Product: D01661<JP>
EFFICACY    Anti-inflammatory
COMMENT     Barbituric acid derivative
INTERACTION  
DBLINKS     CAS: 841-73-6
            PubChem: 7848724
            ChEBI: 31314
            LigandBox: D01661
            NIKKAJI: J3.335I
ATOM        19
            1   C1y C    25.0925  -15.4516
            2   C1b C    26.2954  -14.7478
            3   C5x C    25.0925  -16.8591
            4   C5x C    23.8705  -14.7540
            5   C1b C    27.5048  -15.4450
            6   N1x N    23.8705  -17.5694
            7   O5x O    26.2954  -17.5501
            8   N1y N    22.6675  -15.4516
            9   C1b C    28.7140  -14.7540
            10  C5x C    22.6675  -16.8591
            11  O5x O    21.4583  -17.5501
            12  C1y C    21.4626  -14.7574
            13  C1x C    20.2591  -15.4538
            14  C1a C    29.9170  -15.4558
            15  C1x C    19.0542  -14.7596
            16  C1x C    19.0529  -13.3692
            17  C1x C    20.2565  -12.6728
            18  C1x C    21.4613  -13.3669
            19  O5x O    23.8705  -13.3540
BOND        20
            1     4   8 1
            2     5   9 1
            3     6  10 1
            4    10  11 2
            5     8  10 1
            6     8  12 1
            7    12  18 1
            8     1   2 1
            9    12  13 1
            10    1   3 1
            11    9  14 1
            12    1   4 1
            13   13  15 1
            14    2   5 1
            15   15  16 1
            16    3   6 1
            17   16  17 1
            18    3   7 2
            19   17  18 1
            20    4  19 2
///
ENTRY       D01662                      Drug
NAME        Falecalcitriol (JAN/INN);
            Hornel (TN)
FORMULA     C27H38F6O3
EXACT_MASS  524.2725
MOL_WEIGHT  524.5792
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
REMARK      Therapeutic category: 3112
            Product: D01662<JP>
EFFICACY    Antirachitic, Vitamin D receptor agonist
COMMENT     activated vitamin D3
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 83805-11-2
            PubChem: 7848725
            ChEBI: 31590
            LigandBox: D01662
            NIKKAJI: J439.006G
ATOM        36
            1   C1x C    18.3400  -22.3300
            2   C1x C    18.3400  -23.7300
            3   C2y C    19.5524  -24.4300
            4   C1y C    20.7649  -23.7300
            5   C1z C    20.7649  -22.3300
            6   C1x C    19.5524  -21.6300
            7   C1x C    22.0964  -24.1626
            8   C1x C    22.9193  -23.0300
            9   C1y C    22.0964  -21.8974
            10  C1a C    20.7649  -20.9300
            11  C2b C    19.5524  -25.8298
            12  C2b C    18.3232  -26.5397
            13  C2y C    18.3232  -27.9397
            14  C1x C    17.1276  -28.6300
            15  C1y C    17.1276  -30.0300
            16  C1x C    18.3400  -30.7300
            17  C1y C    19.5356  -30.0397
            18  C2y C    19.5356  -28.6397
            19  C2a C    20.7480  -27.9397
            20  O1a O    15.9321  -30.7204
            21  O1a O    20.7397  -30.7348
            22  C1c C    22.5275  -20.5706
            23  C1b C    23.9275  -20.5706
            24  C1a C    21.7135  -19.4500
            25  C1b C    24.6266  -19.3599
            26  C1b C    26.0397  -19.3597
            27  C1d C    26.7265  -18.1699
            28  O1a O    28.1397  -18.1695
            29  C1d C    26.0427  -16.9860
            30  C1d C    27.4432  -19.4106
            31  X   F    24.6402  -16.9863
            32  X   F    26.7315  -15.7927
            33  X   F    25.3521  -15.7907
            34  X   F    28.8399  -19.4102
            35  X   F    26.7515  -20.6090
            36  X   F    28.1338  -20.6060
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   29  31 1
            34   29  32 1
            35   29  33 1
            36   30  34 1
            37   30  35 1
            38   30  36 1
///
ENTRY       D01663                      Drug
NAME        Quinine ethylcarbonate (JP18);
            Quinine ethylcarbonate (TN)
FORMULA     C23H28N2O4
EXACT_MASS  396.2049
MOL_WEIGHT  396.4794
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: P01BC01
            Chemical structure group: DG01019
            Product (DG01019): D02262<US>
EFFICACY    Antimalarial
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 83-75-0
            PubChem: 7848726
            ChEBI: 32085
            LigandBox: D01663
            NIKKAJI: J166.122A
ATOM        29
            1   C8y C    21.8064  -25.9012
            2   C8y C    23.0246  -25.2084
            3   C8y C    21.8705  -27.3002
            4   C8x C    20.6069  -25.2024
            5   C1c C    23.0305  -23.8094
            6   C8x C    24.2370  -25.9071
            7   C8x C    20.6069  -28.0056
            8   N5x N    23.0130  -28.0056
            9   C8y C    19.3885  -25.9012
            10  C1y C    24.2486  -23.1096
            11  O7a O    21.8181  -23.0980
            12  C8x C    24.2312  -27.3116
            13  C8x C    19.3885  -27.3002
            14  O2a O    18.1761  -25.2024
            15  N1y N    25.6825  -22.2348
            16  C1x C    23.5208  -22.0717
            17  C1a C    18.1761  -23.8036
            18  C1x C    25.6825  -21.0061
            19  C1x C    27.1802  -23.0397
            20  C1y C    24.9312  -21.2390
            21  C1y C    24.9371  -20.2479
            22  C1x C    26.4874  -21.9320
            23  C7a C    20.6055  -22.3970
            24  O7a O    20.6064  -20.9966
            25  O6a O    19.3916  -23.0927
            26  C1b C    19.3932  -20.2923
            27  C1a C    19.3941  -18.8920
            28  C2b C    24.4033  -18.9511
            29  C2a C    25.2638  -17.8430
BOND        32
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1 #Up
            5     6  12 1
            6     7  13 1
            7     9  14 1
            8    10  15 1
            9    10  16 1
            10   14  17 1
            11   15  18 1
            12   15  19 1
            13   16  20 1
            14   18  21 1
            15   19  22 1
            16    8  12 2
            17    9  13 2
            18   20  21 1
            19   20  22 1
            20   11  23 1
            21    1   2 1
            22   23  24 1
            23    1   3 1
            24   23  25 2
            25    1   4 2
            26   24  26 1
            27    2   5 1
            28   26  27 1
            29    2   6 2
            30   21  28 1 #Up
            31    3   7 2
            32   28  29 2
///
ENTRY       D01664                      Drug
NAME        Omoconazole nitrate (JAN/USAN)
FORMULA     C20H17Cl3N2O2. HNO3
EXACT_MASS  485.0312
MOL_WEIGHT  486.733
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC13 G01AF16
            Chemical structure group: DG00369
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 83621-06-1
            PubChem: 7848727
            ChEBI: 31935
            LigandBox: D01664
            NIKKAJI: J712.537B
ATOM        31
            1   C8y C    35.7222  -17.9129
            2   C2c C    35.7222  -16.5085
            3   C8y C    34.5052  -18.6151
            4   C8x C    36.9452  -18.6151
            5   O2a O    34.5110  -15.8005
            6   C8x C    34.5052  -20.0195
            7   X   Cl   33.2763  -17.9129
            8   C8x C    36.9452  -20.0195
            9   C1b C    33.2940  -16.5085
            10  C8y C    35.7222  -20.7275
            11  X   Cl   35.7105  -22.1261
            12  C1b C    32.0793  -15.8124
            13  O2a O    30.8692  -16.5165
            14  C8y C    29.6546  -15.8204
            15  C8x C    29.6539  -14.4264
            16  C8x C    28.4392  -13.7305
            17  C8y C    27.2292  -14.4344
            18  C8x C    27.2338  -15.8343
            19  C8x C    28.4484  -16.5304
            20  X   Cl   26.0144  -13.7383
            21  C2c C    36.8317  -15.8354
            22  N4y N    36.8178  -14.4296
            23  C1a C    38.0467  -16.5308
            24  C8x C    37.9483  -13.5911
            25  C8x C    37.5001  -12.2569
            26  N5x N    36.0927  -12.2707
            27  C8x C    35.6710  -13.6136
            28  N2b N    29.7807  -20.9237 #+
            29  O1b O    28.5710  -21.6165
            30  O3a O    29.7513  -19.4753
            31  O3a O    30.9905  -21.6281 #-
BOND        32
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     3   7 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  18 1
            9    18  19 2
            10   19  14 1
            11    4   8 2
            12   17  20 1
            13    5   9 1
            14    2  21 2
            15    6  10 2
            16   10  11 1
            17    8  10 1
            18    9  12 1
            19   21  22 1
            20   21  23 1
            21   12  13 1
            22    1   2 1
            23   13  14 1
            24    1   3 2
            25   22  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   28  29 1
            31   28  30 2
            32   28  31 1
///
ENTRY       D01665                      Drug
NAME        Voglibose (JP18/USAN/INN);
            Basen (TN)
FORMULA     C10H21NO7
EXACT_MASS  267.1318
MOL_WEIGHT  267.2762
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BF03
            Product: D01665<JP>
            Product (mixture): D10160<JP>
EFFICACY    Antidiabetic, alpha-Glucosidase inhibitor
COMMENT     alpha-glucosidase inhibitors
TARGET      GAA [HSA:2548] [KO:K12316]
            GANC [HSA:2595] [KO:K12317]
            MGAM [HSA:8972] [KO:K12047]
INTERACTION  
DBLINKS     CAS: 83480-29-9
            PubChem: 7848728
            ChEBI: 32300
            PDB-CCD: VOG
            LigandBox: D01665
            NIKKAJI: J248.129D J556.821H
ATOM        18
            1   C1y C     8.6100   -9.6600
            2   C1y C     8.6100  -11.0600
            3   C1y C     9.8224  -11.7600
            4   C1y C    11.0349  -11.0600
            5   C1x C    11.0349   -9.6600
            6   C1z C     9.8224   -8.9600
            7   C1b C     9.8224   -7.5602
            8   O1a O     7.3976  -11.7600
            9   O1a O     7.3976   -8.9600
            10  O1a O     9.8224  -13.1598
            11  N1b N    12.2660  -11.7710
            12  O1a O    11.0349   -8.2600
            13  C1c C    13.4712  -11.0753
            14  C1b C    14.6535  -11.7581
            15  C1b C    13.4716   -9.6604
            16  O1a O    14.6605   -8.9741
            17  O1a O    15.8475  -11.0688
            18  O1a O    11.0180   -6.8698
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     2   8 1 #Up
            9     1   9 1 #Down
            10    3  10 1 #Down
            11    4  11 1 #Down
            12    6  12 1 #Down
            13   11  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   14  17 1
            18    7  18 1
///
ENTRY       D01666                      Drug
NAME        Bropirimine (JAN/USAN/INN)
FORMULA     C10H8BrN3O
EXACT_MASS  264.9851
MOL_WEIGHT  266.094
REMARK      Same as: C13127
EFFICACY    Antineoplastic, Antiviral, Toll-like receptor agonist
TARGET      TLR7 [HSA:51284] [KO:K05404]
DBLINKS     CAS: 56741-95-8
            PubChem: 7848729
            ChEBI: 31307
            PDB-CCD: 977
            LigandBox: D01666
            NIKKAJI: J34.706J
ATOM        15
            1   C8y C    23.2418  -13.3982
            2   C8y C    24.4535  -14.1006
            3   C8y C    24.4494  -15.5036
            4   N4x N    23.2374  -16.1980
            5   C8y C    22.0259  -15.4956
            6   N5x N    22.0264  -14.0987
            7   X   Br   25.6679  -13.4032
            8   O5x O    23.2437  -11.9977
            9   N1a N    20.8124  -16.1944
            10  C8y C    25.6307  -16.1900
            11  C8x C    25.6267  -17.5700
            12  C8x C    26.8371  -18.2735
            13  C8x C    28.0515  -17.5770
            14  C8x C    28.0555  -16.1970
            15  C8x C    26.8451  -15.4935
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   8 2
            9     5   9 1
            10    3  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
///
ENTRY       D01667                      Drug
NAME        Delapril hydrochloride (JAN/USAN);
            Adecut (TN)
FORMULA     C26H32N2O5. HCl
EXACT_MASS  488.2078
MOL_WEIGHT  489.0036
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144
            ATC code: C09AA12
            Chemical structure group: DG00343
            Product (DG00343): D01667<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Delaprilat [CPD:C21575]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 83435-67-0
            PubChem: 7848730
            ChEBI: 31462
            LigandBox: D01667
            NIKKAJI: J245.514E
ATOM        34
            1   X   Cl   37.4559  -15.8761
            2   N1c N    29.8858  -15.6358
            3   C1b C    29.8899  -14.2361
            4   N1b N    26.2614  -16.3406
            5   C1c C    25.0505  -15.6446
            6   C7a C    25.0445  -14.2407
            7   C1b C    23.8336  -16.3523
            8   O6a O    26.2614  -13.5387
            9   O7a O    23.8220  -13.5445
            10  C1b C    22.6171  -15.6621
            11  C8y C    21.4062  -16.3523
            12  C8x C    21.4062  -17.7680
            13  C8x C    20.2012  -15.6621
            14  C8x C    20.2012  -18.4757
            15  C8x C    18.9786  -16.3523
            16  C8x C    18.9786  -17.7680
            17  C1c C    27.4684  -15.6358
            18  C5a C    28.6771  -16.3355
            19  O5a O    28.6771  -17.7350
            20  C1a C    27.4657  -14.2363
            21  C6a C    31.1037  -13.5399
            22  O6a O    31.1078  -12.1403
            23  O6a O    32.3138  -14.2432
            24  C1y C    31.1192  -16.2173
            25  C8y C    33.3868  -16.2300
            26  C8y C    33.0052  -17.5552
            27  C8x C    33.8561  -18.6094
            28  C8x C    35.2298  -18.3384
            29  C8x C    35.6820  -17.0132
            30  C8x C    34.7605  -15.9591
            31  C1x C    31.6142  -17.5483
            32  C1x C    32.2662  -15.3947
            33  C1b C    22.6129  -14.2522
            34  C1a C    21.4062  -13.5652
BOND        35
            1    11  13 2
            2    12  14 2
            3    13  15 1
            4    14  16 1
            5    15  16 2
            6     4  17 1
            7    17  18 1
            8    18   2 1
            9    18  19 2
            10   17  20 1 #Up
            11    2   3 1
            12    3  21 1
            13   21  22 2
            14    4   5 1
            15   21  23 1
            16    5   6 1 #Up
            17    2  24 1
            18    5   7 1
            19    6   8 2
            20    6   9 1
            21    7  10 1
            22   10  11 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  29 1
            27   29  30 2
            28   30  25 1
            29   11  12 1
            30   24  31 1
            31   31  26 1
            32   25  32 1
            33   32  24 1
            34    9  33 1
            35   33  34 1
///
ENTRY       D01668                      Drug
NAME        Sultamicillin tosilate hydrate (JP18);
            Sultamicillin tosylate dihydrate;
            Unasyn (TN)
FORMULA     C25H30N4O9S2. C7H8O3S. 2H2O
EXACT_MASS  802.186
MOL_WEIGHT  802.8893
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      Therapeutic category: 6131
            ATC code: J01CR04
            Chemical structure group: DG00547
            Product (DG00547): D01668<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      penicillin binding protein
            beta-lactamases
INTERACTION  
DBLINKS     PubChem: 7848731
            LigandBox: D01668
ATOM        53
            1   C8y C    37.7829  -15.0897
            2   C8x C    36.6161  -15.7761
            3   C8x C    39.0183  -15.7761
            4   S4a S    37.7829  -13.7171
            5   C8x C    36.6161  -17.1487
            6   C8x C    39.0183  -17.1487
            7   O1d O    36.4102  -13.7171
            8   O1d O    39.1556  -13.7171
            9   O1d O    37.7829  -12.4130
            10  C8y C    37.7829  -17.8351
            11  C1a C    37.7829  -19.2077
            12  O0  O    35.3203  -18.8646
            13  C1x C    34.1535  -14.9525
            14  C5x C    34.1535  -16.3938
            15  N1y N    32.7809  -16.3938
            16  C1y C    32.7809  -14.9525
            17  C1y C    31.4769  -16.8056
            18  C1z C    30.6533  -15.6388
            19  S2x S    31.4769  -14.5407
            20  C1a C    29.6924  -16.6683
            21  C7a C    30.9964  -18.1096
            22  O7a O    29.6238  -18.1096
            23  O6a O    31.8200  -19.2077
            24  O1d O    31.8200  -13.2366
            25  O1d O    30.5160  -13.5798
            26  C1a C    29.6009  -14.7574
            27  C1y C    21.7996  -14.9525
            28  C5x C    21.7996  -16.3251
            29  N1y N    23.1722  -16.3251
            30  C1y C    23.1722  -14.9525
            31  C1y C    24.4763  -16.7369
            32  C1z C    25.2999  -15.6388
            33  S2x S    24.4763  -14.5407
            34  C1a C    26.2607  -16.5997
            35  C1a C    26.2607  -14.6779
            36  C7a C    24.9567  -18.1096
            37  O7a O    26.3294  -18.1096
            38  O6a O    24.1331  -19.2077
            39  N1b N    20.6328  -14.2661
            40  C5a C    19.4660  -14.9525
            41  O5x O    20.6328  -17.0801
            42  O5a O    19.4660  -16.3251
            43  C1c C    18.2307  -14.2661
            44  C8y C    17.0639  -14.9525
            45  N1a N    18.2307  -12.8935
            46  C8x C    15.8971  -14.2661
            47  C8x C    14.6617  -14.9525
            48  C8x C    14.6617  -16.3251
            49  C8x C    15.8971  -17.0115
            50  C8x C    17.0639  -16.3251
            51  C1b C    27.9079  -19.2983
            52  O5x O    35.3660  -17.0938
            53  O0  O    35.3203  -18.8646
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    6  10 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   16  19 1
            20   18  20 1
            21   17  21 1 #Up
            22   21  22 1
            23   21  23 2
            24   19  24 2
            25   19  25 2
            26   18  26 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   27  30 1
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   30  33 1
            35   32  34 1
            36   32  35 1
            37   31  36 1 #Down
            38   36  37 1
            39   36  38 2
            40   27  39 1 #Up
            41   39  40 1
            42   28  41 2
            43   40  42 2
            44   40  43 1
            45   43  44 1
            46   43  45 1 #Up
            47   44  46 2
            48   46  47 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52   44  50 1
            53   37  51 1
            54   22  51 1
            55   14  52 2
BRACKET     1    33.4600  -19.6000   33.4600  -17.9900
            1    35.7000  -17.9900   35.7000  -19.6000
            1  2
  ORIGINAL  1   12
  REPEAT    1   55
///
ENTRY       D01669                      Drug
NAME        Tazanolast (JAN/INN);
            Tazanol (TN)
FORMULA     C13H15N5O3
EXACT_MASS  289.1175
MOL_WEIGHT  289.2899
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
EFFICACY    Antiallergic
COMMENT     mediator release inhibitor
DBLINKS     CAS: 82989-25-1
            PubChem: 7848732
            ChEBI: 32183
            LigandBox: D01669
            NIKKAJI: J227.943F
ATOM        21
            1   C1a C    32.3269  -18.5647
            2   C1b C    31.1169  -19.2653
            3   C1b C    29.9068  -18.5647
            4   C1b C    28.6967  -19.2653
            5   O7a O    27.4867  -18.5647
            6   C7a C    26.2766  -19.2653
            7   C5a C    25.0665  -18.5647
            8   N1b N    23.8565  -19.2653
            9   C8y C    22.6421  -18.5661
            10  C8x C    21.4333  -19.2714
            11  C8x C    20.2189  -18.5722
            12  C8x C    20.2172  -17.1711
            13  C8y C    21.4299  -16.4691
            14  C8x C    22.6442  -17.1682
            15  C8y C    21.4282  -15.0680
            16  N4x N    20.2952  -14.2460
            17  N5x N    20.7266  -12.9128
            18  N5x N    22.1277  -12.9113
            19  N5x N    22.5623  -14.2433
            20  O6a O    26.2766  -20.6664
            21  O5a O    25.0665  -17.1636
BOND        22
            1     1   2 1
            2     6   7 1
            3     9  10 2
            4    10  11 1
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14   9 1
            9     3   4 1
            10   13  15 1
            11    7   8 1
            12    8   9 1
            13    4   5 1
            14   15  16 1
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  15 2
            19    2   3 1
            20    6  20 2
            21    5   6 1
            22    7  21 2
///
ENTRY       D01670                      Drug
NAME        Nafamostat mesylate (USAN);
            Nafamostat mesilate (JP18);
            Ronastat (TN)
FORMULA     C19H17N5O2. (CH4SO3)2
EXACT_MASS  539.1145
MOL_WEIGHT  539.5819
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01990  Serine protease inhibitor
REMARK      Therapeutic category: 3999
            Chemical structure group: DG01896
            Product (DG01896): D01670<JP>
EFFICACY    Anticoagulant, Antifibrinolytic, Serine protease inhibitor
TARGET      serine proteases
INTERACTION  
DBLINKS     CAS: 82956-11-4
            PubChem: 7848733
            ChEBI: 31890
            LigandBox: D01670
            NIKKAJI: J252.816I
ATOM        36
            1   C8y C    37.1397  -15.9144
            2   C8x C    38.3496  -15.2138
            3   C8x C    39.5613  -15.9115
            4   C8y C    39.5630  -17.3096
            5   C8x C    38.3530  -18.0102
            6   C8y C    37.1414  -17.3125
            7   C7a C    32.2951  -15.9135
            8   O7a O    33.5077  -15.2120
            9   C8y C    34.7216  -15.9116
            10  C8x C    35.9310  -15.2099
            11  C8x C    35.9330  -18.0120
            12  C8x C    34.7191  -17.3123
            13  O6a O    32.2962  -17.3146
            14  C2c C    40.7772  -18.0086
            15  N2a N    41.9896  -17.3067
            16  N1a N    40.7789  -19.4096
            17  C8y C    31.0812  -15.2138
            18  C8x C    28.6560  -15.2138
            19  C8y C    28.6560  -13.8129
            20  C8x C    29.8722  -13.1124
            21  C8x C    31.0812  -13.8129
            22  C8x C    29.8722  -15.9144
            23  N1b N    27.4430  -13.1117
            24  C2c C    26.2294  -13.8117
            25  N2a N    25.0164  -13.1105
            26  N1a N    26.2286  -15.2126
            27  S4a S    26.1059  -19.0059
            28  C1a C    24.7105  -19.0351
            29  O1d O    27.5016  -19.0701
            30  O1d O    26.1059  -17.5988
            31  O1d O    26.1002  -20.4072
            32  S4a S    26.1059  -19.0059
            33  C1a C    24.7105  -19.0351
            34  O1d O    27.5016  -19.0701
            35  O1d O    26.1059  -17.5988
            36  O1d O    26.1002  -20.4072
BOND        36
            1     7  17 1
            2     7   8 1
            3     8   9 1
            4     1   2 2
            5     2   3 1
            6    18  19 2
            7    19  20 1
            8    20  21 2
            9    21  17 1
            10   17  22 2
            11   22  18 1
            12    3   4 2
            13   19  23 1
            14    9  10 2
            15   23  24 1
            16   10   1 1
            17   24  25 2
            18    6  11 1
            19   24  26 1
            20   11  12 2
            21   12   9 1
            22    4   5 1
            23    7  13 2
            24    5   6 2
            25    4  14 1
            26    6   1 1
            27   14  15 2
            28   14  16 1
            29   27  28 1
            30   27  29 1
            31   27  30 2
            32   27  31 2
            33   32  33 1
            34   32  34 1
            35   32  35 2
            36   32  36 2
BRACKET     1    22.4700  -21.2800   22.4700  -16.5900
            1    28.8400  -16.5900   28.8400  -21.2800
            1  2
  ORIGINAL  1   27  28  29  30  31
  REPEAT    1   32  33  34  35  36
///
ENTRY       D01671                      Drug
NAME        Eperisone hydrochloride (JP18);
            Epenard (TN)
FORMULA     C17H25NO. HCl
EXACT_MASS  295.1703
MOL_WEIGHT  295.8474
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Therapeutic category: 1249
            ATC code: M03BX09
            Chemical structure group: DG00776
            Product (DG00776): D01671<JP>
EFFICACY    Antispasmodic, Muscle relaxant
INTERACTION  
DBLINKS     CAS: 56839-43-1
            PubChem: 7848734
            ChEBI: 31540
            LigandBox: D01671
            NIKKAJI: J366.543G
ATOM        20
            1   C8y C    24.9286  -16.8166
            2   C8x C    24.9286  -15.4145
            3   C8x C    26.1459  -14.7134
            4   C8y C    27.3559  -15.4145
            5   C8x C    27.3559  -16.8166
            6   C8x C    26.1459  -17.5177
            7   C5a C    28.5614  -14.7205
            8   C1c C    29.7724  -15.4216
            9   C1b C    30.9833  -14.7275
            10  N1y N    32.1942  -15.4286
            11  C1x C    33.4069  -14.7304
            12  C1x C    34.6178  -15.4314
            13  C1x C    34.6161  -16.8307
            14  C1x C    33.4035  -17.5289
            15  C1x C    32.1925  -16.8278
            16  C1a C    29.7693  -16.8237
            17  O5a O    28.5631  -13.3184
            18  C1b C    23.7146  -17.5183
            19  C1a C    22.5000  -16.8178
            20  X   Cl   37.7319  -16.1580
BOND        20
            1     2   3 1
            2     9  10 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  10 1
            13    4   7 1
            14    8  16 1
            15    7  17 2
            16    7   8 1
            17    1  18 1
            18    1   2 2
            19   18  19 1
            20    8   9 1
///
ENTRY       D01672                      Drug
NAME        Gabexate mesilate (JP18);
            Gabexate mesylate;
            Arodate (TN)
FORMULA     C16H23N3O4. CH4SO3
EXACT_MASS  417.157
MOL_WEIGHT  417.4772
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
REMARK      Therapeutic category: 3999
            Chemical structure group: DG01400
            Product (DG01400): D01672<JP>
EFFICACY    Anticoagulant, Proteolytic enzyme inhibitor
TARGET      KLKB1 [HSA:3818] [KO:K01324]
            KLK [HSA:3816 3817] [KO:K01325]
INTERACTION  
DBLINKS     CAS: 56974-61-9
            PubChem: 7848735
            ChEBI: 31641
            LigandBox: D01672
            NIKKAJI: J260.413B
ATOM        28
            1   C8y C    26.0098  -16.3177
            2   O7a O    27.2208  -17.0188
            3   C7a C    28.4319  -16.3177
            4   C1b C    29.6429  -17.0188
            5   C1b C    30.8540  -16.3177
            6   C1b C    32.0650  -17.0188
            7   C1b C    33.2761  -16.3177
            8   C1b C    34.4871  -17.0188
            9   N1b N    35.6982  -16.3177
            10  C2c C    36.9092  -17.0188
            11  N1a N    38.1203  -16.3177
            12  N2a N    36.9092  -18.4211
            13  O6a O    28.4319  -14.9154
            14  C8x C    26.0115  -14.9183
            15  C8x C    24.8004  -14.2172
            16  C8y C    23.5877  -14.9154
            17  C8x C    23.5860  -16.3148
            18  C8x C    24.7970  -17.0159
            19  C7a C    22.3766  -14.2071
            20  O7a O    21.1656  -14.9013
            21  C1b C    19.9545  -14.2002
            22  C1a C    18.7435  -14.8942
            23  O6a O    22.3827  -12.8049
            24  S4a S    20.3771  -18.1493
            25  O1d O    20.3842  -16.7470
            26  O1d O    20.3842  -19.5516
            27  C1a C    18.9748  -18.1493
            28  O1d O    21.7794  -18.1493
BOND        27
            1     6   7 1
            2     7   8 1
            3     3   4 1
            4     1  14 2
            5    14  15 1
            6    15  16 2
            7    16  17 1
            8    17  18 2
            9    18   1 1
            10    8   9 1
            11   16  19 1
            12    1   2 1
            13   19  20 1
            14    9  10 1
            15   20  21 1
            16    4   5 1
            17   21  22 1
            18   10  11 1
            19   19  23 2
            20   10  12 2
            21    5   6 1
            22    3  13 2
            23    2   3 1
            24   24  25 2
            25   24  26 2
            26   24  27 1
            27   24  28 1
///
ENTRY       D01673                      Drug
NAME        Bamethan sulfate (JP18/USAN)
FORMULA     (C12H20NO2)2. SO4
EXACT_MASS  516.2505
MOL_WEIGHT  516.648
REMARK      ATC code: C04AA31
            Chemical structure group: DG00279
EFFICACY    Vasodilator
DBLINKS     CAS: 5716-20-1
            PubChem: 7848736
            ChEBI: 31251
            LigandBox: D01673
            NIKKAJI: J349.764J
ATOM        35
            1   C8y C    16.6021  -17.2884
            2   C8x C    16.6021  -18.6901
            3   C8x C    15.3852  -19.3910
            4   C8y C    14.1755  -18.6901
            5   C8x C    14.1755  -17.2884
            6   C8x C    15.3852  -16.5875
            7   O1a O    12.9612  -19.3901
            8   C1c C    17.8127  -16.5875
            9   C1b C    19.0233  -17.2814
            10  N1b N    20.2339  -16.5805 #+
            11  C1b C    21.4445  -17.2743
            12  C1b C    22.6551  -16.5734
            13  C1b C    23.8657  -17.2671
            14  C1a C    25.0763  -16.5663
            15  O1a O    17.8097  -15.1858
            16  S4a S    31.0946  -17.6990
            17  O1d O    31.0874  -16.2973
            18  O1d O    31.0874  -19.1008
            19  O1d O    32.4963  -17.6990 #-
            20  O1d O    29.6928  -17.6990 #-
            21  C8y C    16.6021  -17.2884
            22  C1c C    17.8127  -16.5875
            23  C1b C    19.0233  -17.2814
            24  N1b N    20.2339  -16.5805 #+
            25  C1b C    21.4445  -17.2743
            26  C1b C    22.6551  -16.5734
            27  C1b C    23.8657  -17.2671
            28  C1a C    25.0763  -16.5663
            29  O1a O    17.8097  -15.1858
            30  C8x C    16.6021  -18.6901
            31  C8x C    15.3852  -19.3910
            32  C8y C    14.1755  -18.6901
            33  C8x C    14.1755  -17.2884
            34  C8x C    15.3852  -16.5875
            35  O1a O    12.9612  -19.3901
BOND        34
            1    16  17 2
            2    16  18 2
            3    16  19 1
            4    16  20 1
            5     1   8 1
            6     8   9 1
            7     1   2 2
            8     9  10 1
            9     2   3 1
            10   10  11 1
            11    3   4 2
            12   11  12 1
            13    4   5 1
            14   12  13 1
            15    5   6 2
            16   13  14 1
            17    6   1 1
            18    8  15 1
            19    4   7 1
            20   21  22 1
            21   22  23 1
            22   21  30 2
            23   23  24 1
            24   30  31 1
            25   24  25 1
            26   31  32 2
            27   25  26 1
            28   32  33 1
            29   26  27 1
            30   33  34 2
            31   27  28 1
            32   34  21 1
            33   22  29 1
            34   32  35 1
BRACKET     1    10.9900  -20.5100   10.9900  -13.4400
            1    27.3700  -13.4400   27.3700  -20.5100
            1  2
  ORIGINAL  1    1   8   9  10  11  12  13  14  15   2   3   4   5   6   7
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
///
ENTRY       D01674                      Drug
NAME        Naftopidil (JP18/INN);
            Flivas (TN)
FORMULA     C24H28N2O3
EXACT_MASS  392.21
MOL_WEIGHT  392.4907
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
REMARK      Therapeutic category: 2590
            Product: D01674<JP>
EFFICACY    Antidysuria, alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 57149-07-2
            PubChem: 7848737
            ChEBI: 31891
            LigandBox: D01674
            NIKKAJI: J82.340F
ATOM        29
            1   N1y N    20.8567  -17.7071
            2   C1x C    20.8567  -16.3024
            3   C1x C    22.0762  -15.6000
            4   N1y N    23.2885  -16.3024
            5   C1x C    23.2885  -17.7071
            6   C1x C    22.0762  -18.4095
            7   C1b C    24.4963  -15.6072
            8   C1c C    25.7094  -16.3096
            9   C1b C    26.9226  -15.6142
            10  O2a O    28.1358  -16.3165
            11  C8y C    29.3490  -15.6213
            12  O1a O    25.7064  -17.7143
            13  C8x C    29.3534  -14.2231
            14  C8x C    30.5666  -13.5279
            15  C8x C    31.7753  -14.2307
            16  C8y C    30.5575  -16.3244
            17  C8y C    31.7632  -15.6300
            18  C8x C    32.9674  -16.3271
            19  C8x C    32.9657  -17.7184
            20  C8x C    31.7601  -18.4126
            21  C8x C    30.5560  -17.7157
            22  C8y C    19.6405  -18.4102
            23  C8x C    19.6458  -19.8078
            24  C8x C    18.4295  -20.5108
            25  C8x C    17.2126  -19.8090
            26  C8x C    17.2119  -18.4042
            27  C8y C    18.4282  -17.7014
            28  O2a O    18.4316  -16.2966
            29  C1a C    17.2108  -15.5876
BOND        32
            1    13  14 1
            2    14  15 2
            3    15  17 1
            4    16  11 1
            5     1   2 1
            6     7   8 1
            7     2   3 1
            8     8   9 1
            9     3   4 1
            10    9  10 1
            11   16  17 1
            12   17  18 2
            13   18  19 1
            14   19  20 2
            15   20  21 1
            16   21  16 2
            17    4   5 1
            18    1  22 1
            19   10  11 1
            20    5   6 1
            21    8  12 1
            22    6   1 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  22 1
            29    4   7 1
            30   27  28 1
            31   11  13 2
            32   28  29 1
///
ENTRY       D01675                      Drug
NAME        Felbinac (JP18/USAN/INN);
            Dolinac (TN);
            Felbinac (TN)
FORMULA     C14H12O2
EXACT_MASS  212.0837
MOL_WEIGHT  212.2439
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      Therapeutic category: 2649
            ATC code: M02AA08
            Chemical structure group: DG00764
            Product (DG00764): D01675<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Phenylacetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 5728-52-9
            PubChem: 7848738
            ChEBI: 31597
            PDB-CCD: BP4
            LigandBox: D01675
            NIKKAJI: J105.145H
ATOM        16
            1   C8x C    18.2700  -14.2800
            2   C8x C    18.2700  -15.6800
            3   C8x C    19.4824  -16.3800
            4   C8x C    20.6949  -15.6800
            5   C8y C    20.6949  -14.2800
            6   C8x C    19.4824  -13.5800
            7   C8y C    21.9260  -13.5690
            8   C8x C    23.1312  -14.2647
            9   C8x C    24.3435  -13.5646
            10  C8y C    24.3435  -12.1646
            11  C8x C    23.1383  -11.4689
            12  C8x C    21.9259  -12.1690
            13  C1b C    25.5614  -11.4612
            14  C6a C    26.7734  -12.1607
            15  O6a O    27.9523  -11.4798
            16  O6a O    26.7740  -13.5796
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       D01676                      Drug
NAME        Acetomenaphtone (JAN)
FORMULA     C15H14O4
EXACT_MASS  258.0892
MOL_WEIGHT  258.2693
EFFICACY    Hemostatic
DBLINKS     CAS: 573-20-6
            PubChem: 7848739
            ChEBI: 31164
            LigandBox: D01676
            NIKKAJI: J12.882A
ATOM        19
            1   C8y C    25.1945  -16.7761
            2   C8y C    26.4028  -16.0760
            3   C8x C    26.4028  -14.6759
            4   C8y C    25.1945  -13.9758
            5   C8y C    23.9790  -16.0760
            6   C8y C    23.9790  -14.6759
            7   C8x C    22.7664  -13.9758
            8   C8x C    21.5538  -14.6759
            9   C8x C    21.5538  -16.0760
            10  C8x C    22.7664  -16.7761
            11  O7a O    25.1962  -12.5757
            12  C7a C    26.4096  -11.8772
            13  O6a O    26.4113  -10.4771
            14  C1a C    27.6212  -12.5788
            15  C1a C    27.6157  -16.7752
            16  O7a O    25.1962  -18.1762
            17  C7a C    26.4096  -18.8747
            18  O6a O    26.4113  -20.2748
            19  C1a C    27.6212  -18.1731
BOND        20
            1     8   9 2
            2     9  10 1
            3    10   5 2
            4     4  11 1
            5     5   1 1
            6    11  12 1
            7     1   2 2
            8    12  13 2
            9     2   3 1
            10   12  14 1
            11    3   4 2
            12    2  15 1
            13    4   6 1
            14    1  16 1
            15    5   6 1
            16   16  17 1
            17    6   7 2
            18   17  18 2
            19    7   8 1
            20   17  19 1
///
ENTRY       D01677                      Drug
NAME        beta-Butoxyethyl nicotinate (JAN);
            Nicoboxil (INN)
FORMULA     C12H17NO3
EXACT_MASS  223.1208
MOL_WEIGHT  223.2683
REMARK      Same as: C13138
EFFICACY    Anti-inflammatory
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 13912-80-6
            PubChem: 7848740
            ChEBI: 32322
            LigandBox: D01677
            NIKKAJI: J8.458A
ATOM        16
            1   C1b C    25.6571  -17.0466
            2   O2a O    26.8720  -16.3393
            3   C1b C    24.4469  -16.3393
            4   C1b C    28.0809  -17.0466
            5   O7a O    23.2381  -17.0408
            6   C7a C    22.0291  -16.3333
            7   C8y C    20.8259  -17.0349
            8   O6a O    22.0234  -14.9372
            9   C8x C    19.6114  -16.3276
            10  C8x C    20.8319  -18.4368
            11  C8x C    18.4024  -17.0349
            12  N5x N    19.6171  -19.1312
            13  C8x C    18.4024  -18.4368
            14  C1b C    29.2964  -16.3544
            15  C1b C    30.5036  -17.0607
            16  C1a C    31.7189  -16.3683
BOND        16
            1     2   4 1
            2     3   5 1
            3     5   6 1
            4     6   7 1
            5     6   8 2
            6     7   9 2
            7     7  10 1
            8     9  11 1
            9    10  12 2
            10   11  13 2
            11   12  13 1
            12    4  14 1
            13    1   2 1
            14   14  15 1
            15    1   3 1
            16   15  16 1
///
ENTRY       D01678                      Drug
NAME        Thioinosine (JAN);
            6-Mercaptopurine riboside (JAN)
FORMULA     C10H12N4O4S
EXACT_MASS  284.0579
MOL_WEIGHT  284.2917
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
INTERACTION  
DBLINKS     CAS: 574-25-4
            PubChem: 7848741
            ChEBI: 32217
            LigandBox: D01678
            NIKKAJI: J33.135J
ATOM        19
            1   C8y C    29.1421  -17.2715
            2   N5x N    29.5056  -18.6328
            3   C1y C    22.4494  -18.9749
            4   C1y C    22.0787  -17.6064
            5   C1b C    20.7082  -17.2431
            6   O1a O    19.7085  -18.2484
            7   O1a O    21.4496  -19.9801
            8   C1y C    23.8639  -18.9759
            9   C1y C    24.3032  -17.5633
            10  O2x O    23.1583  -16.8020
            11  C8y C    26.7900  -17.9058
            12  N5x N    27.1535  -19.2671
            13  C8x C    28.5141  -19.6330
            14  C8y C    27.7871  -16.9104
            15  C8x C    25.9840  -15.7121
            16  N4y N    25.6159  -17.1371
            17  N5x N    27.3863  -15.7135
            18  O1a O    24.5591  -20.1937
            19  S1a S    30.1397  -16.2734
BOND        21
            1     3   4 1
            2    11  12 1
            3    12  13 2
            4    13   2 1
            5     1  14 1
            6    14  11 2
            7     4   5 1 #Up
            8     5   6 1
            9    15  16 1
            10   16  11 1
            11   14  17 1
            12   17  15 2
            13    9  16 1 #Up
            14    3   7 1 #Down
            15    8  18 1 #Down
            16    1   2 2
            17    8   9 1
            18    9  10 1
            19   10   4 1
            20    3   8 1
            21    1  19 1
///
ENTRY       D01679                      Drug
NAME        Lime (USP);
            Calcium oxide (JP18)
FORMULA     CaO
EXACT_MASS  55.9575
MOL_WEIGHT  56.0774
REMARK      Same as: C13140
EFFICACY    Pharmaceutic aid (desiccant)
DBLINKS     CAS: 1305-78-8
            PubChem: 7848742
            ChEBI: 31344
            NIKKAJI: J43.729H
ATOM        2
            1   Z   Ca   24.9759  -19.0358
            2   O0  O    26.9359  -19.0358
BOND        1
            1     1   2 2
///
ENTRY       D01680                      Drug
NAME        Cefcapene pivoxil hydrochloride hydrate (JP18);
            S 1108;
            Flomox (TN)
FORMULA     C23H29N5O8S2. HCl. H2O
EXACT_MASS  621.133
MOL_WEIGHT  622.1113
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Therapeutic category: 6132
            ATC code: J01DD17
            Chemical structure group: DG00585
            Product (DG00585): D01680<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Cefcapene [DR:D07638]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 147816-24-8
            PubChem: 7848743
            LigandBox: D01680
            NIKKAJI: J1.370.215B
ATOM        40
            1   C1y C    25.7895  -18.0565
            2   N1y N    25.7895  -19.4438
            3   C2y C    26.9911  -20.1372
            4   C2y C    28.1924  -19.4438
            5   C1x C    28.1924  -18.0565
            6   S2x S    26.9911  -17.3629
            7   C1y C    24.4023  -18.0565
            8   C5x C    24.4023  -19.4438
            9   N1b N    23.2011  -17.3629
            10  C5a C    21.9995  -18.0565
            11  O5a O    21.9995  -19.4438
            12  O5x O    23.2011  -20.1372
            13  C2c C    20.7981  -17.3629
            14  C1b C    29.4122  -20.1483
            15  C8y C    19.5773  -18.0681
            16  O7a O    30.6186  -19.4521
            17  C7a C    31.8196  -20.1459
            18  C8x C    18.4326  -17.2621
            19  S2x S    17.3078  -18.1019
            20  C8y C    17.7588  -19.4311
            21  N5x N    19.1624  -19.4131
            22  N1a N    33.0574  -19.4314
            23  O6a O    31.8198  -21.5197
            24  C7a C    26.9910  -21.8681
            25  O7a O    25.7799  -22.5672
            26  O6a O    28.1900  -22.5602
            27  C1b C    24.5888  -21.8793
            28  O7a O    23.4100  -22.5596
            29  C7a C    22.2255  -21.8755
            30  C1d C    21.0435  -22.5577
            31  O6a O    22.2255  -20.4769
            32  C1a C    19.8385  -23.2535
            33  C1a C    20.3571  -21.3683
            34  C1a C    21.7480  -23.7785
            35  C2b C    20.7980  -15.9542
            36  N1a N    16.9265  -20.5677
            37  C1b C    22.0019  -15.2590
            38  C1a C    22.0019  -13.8590
            39  X   Cl   30.3226  -22.9812
            40  O0  O    33.3142  -22.9116
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   17  22 1
            25   17  23 2
            26    3  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   30  33 1
            36   30  34 1
            37   13  35 2
            38   20  36 1
            39   35  37 1
            40   37  38 1
///
ENTRY       D01681                      Drug
NAME        Cefovecin sodium (JAN/USAN)
FORMULA     C17H18N5O6S2. Na
EXACT_MASS  475.0596
MOL_WEIGHT  475.4745
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C13142
EFFICACY    Antibacterial (veterinary)
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 141195-77-9
            PubChem: 7848744
            ChEBI: 31375
            LigandBox: D01681
            NIKKAJI: J1.797.497A
ATOM        31
            1   Z   Na   28.9235  -24.3482 #+
            2   C1y C    30.2696  -21.0487
            3   C1x C    30.6866  -22.3835
            4   C1x C    32.0864  -22.3991
            5   C1x C    32.5338  -21.0727
            6   O2x O    31.4105  -20.2374
            7   C1y C    26.6838  -18.9591
            8   N1y N    26.6838  -20.3589
            9   C2y C    27.8737  -21.0587
            10  C2y C    29.0635  -20.3589
            11  C1x C    29.0635  -18.9591
            12  S2x S    27.8737  -18.2592
            13  C1y C    25.2842  -18.9591
            14  C5x C    25.2842  -20.3589
            15  N1b N    24.0242  -18.2592
            16  C5a C    22.8345  -18.9591
            17  O5a O    22.8345  -20.3589
            18  O5x O    24.0242  -21.0587
            19  C2c C    21.6446  -18.2592
            20  C8y C    20.3848  -18.9591
            21  C8x C    19.3350  -18.1191
            22  S2x S    18.1451  -18.8891
            23  C8y C    18.5652  -20.2889
            24  N5x N    19.9648  -20.2889
            25  N2b N    21.6446  -16.8593
            26  C6a C    27.8737  -22.4586
            27  O6a O    29.0635  -23.1585 #-
            28  O6a O    26.6140  -23.1585
            29  N1a N    17.7252  -21.4086
            30  O2a O    22.8344  -16.1784
            31  C1a C    22.8344  -14.7796
BOND        33
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     7   8 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 1
            11    7  12 1
            12    7  13 1
            13   13  14 1
            14    8  14 1
            15   13  15 1 #Up
            16   15  16 1
            17   16  17 2
            18   14  18 2
            19   16  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   20  24 1
            26   19  25 2
            27    9  26 1
            28   26  27 1
            29   26  28 2
            30   23  29 1
            31    2  10 1 #Up
            32   25  30 1
            33   30  31 1
///
ENTRY       D01682                      Drug
NAME        Ceftiofur sodium (JAN/USAN);
            Ceftiofur sodium (TN)
FORMULA     C19H16N5O7S3. Na
EXACT_MASS  545.011
MOL_WEIGHT  545.5444
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C13143
            Chemical structure group: DG01434
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 104010-37-9
            PubChem: 7848745
            ChEBI: 31383
            LigandBox: D01682
ATOM        35
            1   C1y C    24.9543  -18.8125
            2   N1y N    24.9543  -20.2046
            3   C2y C    26.1601  -20.9006
            4   C2y C    27.3657  -20.2046
            5   C1x C    27.3657  -18.8125
            6   S2x S    26.1601  -18.1164
            7   C1y C    23.5620  -18.8125
            8   C5x C    23.5620  -20.2046
            9   N1b N    22.3566  -18.1164
            10  C5a C    21.1508  -18.8125
            11  O5a O    21.1508  -20.2046
            12  O5x O    22.3566  -20.9006
            13  C2c C    19.9451  -18.1164
            14  C1b C    28.5899  -20.9118
            15  C8y C    18.7202  -18.8240
            16  C8x C    17.5873  -17.9918
            17  S2x S    16.4410  -18.8106
            18  C8y C    16.8655  -20.2237
            19  N5x N    18.2740  -20.2352
            20  N2b N    19.9450  -16.7028
            21  C6a C    26.1601  -22.3096
            22  O6a O    27.3764  -23.0118 #-
            23  O6a O    24.9454  -23.0110
            24  S2a S    29.7638  -20.2348
            25  C5a C    30.9670  -20.9302
            26  C8y C    32.1522  -20.2468
            27  C8x C    32.1522  -18.8459
            28  O2x O    33.4844  -20.6797
            29  C8x C    34.3078  -19.5463
            30  C8x C    33.4844  -18.4131
            31  N1a N    16.0601  -21.3545
            32  O5a O    30.9667  -22.3153
            33  O2a O    21.1492  -16.0076
            34  C1a C    21.1492  -14.6076
            35  Z   Na   28.8401  -22.9601 #+
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 2
            33   27  30 1
            34   18  31 1
            35   25  32 2
            36   20  33 1
            37   33  34 1
///
ENTRY       D01683                      Drug
NAME        Ozagrel hydrochloride hydrate (JAN);
            Ozagrel hydrochloride;
            Ozagrel (TN)
FORMULA     C13H12N2O2. HCl. H2O
EXACT_MASS  282.0771
MOL_WEIGHT  282.7228
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
REMARK      Therapeutic category: 4490
            Chemical structure group: DG01256
            Product (DG01256): D01683<JP> D01684<JP>
EFFICACY    Antiasthmatic, Airway hyperreactivity inhibitor, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     PubChem: 7848746
            LigandBox: D01683
ATOM        19
            1   N4y N    24.8993  -15.9855
            2   C8x C    25.3377  -17.3182
            3   C8x C    26.0391  -15.1496
            4   C1b C    23.6718  -15.2958
            5   N5x N    26.7405  -17.3182
            6   C8x C    27.1789  -15.9855
            7   C8y C    22.4677  -16.0206
            8   C8x C    22.4911  -17.4291
            9   C8x C    21.2343  -15.3366
            10  C8x C    21.2811  -18.1482
            11  C8x C    20.0771  -16.0614
            12  C8y C    20.1122  -17.4643
            13  C2b C    18.9022  -18.1831
            14  C2b C    17.6826  -17.4992
            15  C6a C    16.4802  -18.2135
            16  O6a O    15.2604  -17.5294
            17  O6a O    16.4278  -19.6118
            18  X   Cl   29.7155  -16.9975
            19  O0  O    33.1850  -16.9854
BOND        18
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     7   8 2
            5     7   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 2
            9    12  13 1
            10    5   6 1
            11   11  12 1
            12   13  14 2
            13   14  15 1
            14    1   2 1
            15   15  16 1
            16    1   3 1
            17   15  17 2
            18    1   4 1
///
ENTRY       D01684                      Drug
NAME        Ozagrel sodium (JP18);
            Ozapen (TN)
FORMULA     C13H11N2O2. Na
EXACT_MASS  250.0718
MOL_WEIGHT  250.2284
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
REMARK      Therapeutic category: 2190 3999
            Chemical structure group: DG01256
            Product (DG01256): D01683<JP> D01684<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 189224-26-8
            PubChem: 7848747
            LigandBox: D01684
            NIKKAJI: J195.867D
ATOM        18
            1   N4y N    27.0331  -14.7865
            2   C8x C    27.4703  -16.1159
            3   C8x C    28.1700  -13.9527
            4   C1b C    25.8087  -14.0985
            5   N5x N    28.8697  -16.1159
            6   C8x C    29.3070  -14.7865
            7   C8y C    24.6075  -14.8216
            8   C8x C    24.6308  -16.2266
            9   C8x C    23.3772  -14.1393
            10  C8x C    23.4238  -16.9439
            11  C8x C    22.2229  -14.8155
            12  C8y C    22.2112  -16.2617
            13  C2b C    21.0042  -16.9788
            14  C2b C    19.7876  -16.2963
            15  C6a C    18.5882  -17.0089
            16  O6a O    17.3715  -16.3266 #-
            17  O6a O    18.6057  -18.4039
            18  Z   Na   14.9549  -16.2803 #+
BOND        18
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     7   8 2
            5     7   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 2
            9    12  13 1
            10    5   6 1
            11   11  12 1
            12   13  14 2
            13   14  15 1
            14    1   2 1
            15   15  16 1
            16    1   3 1
            17   15  17 2
            18    1   4 1
///
ENTRY       D01685                      Drug
NAME        Cetrorelix acetate (JAN/USAN);
            Cetrotide (TN)
FORMULA     C70H92ClN17O14. (C2H4O2)x
REMARK      Therapeutic category: 2499
            ATC code: H01CC02
            Chemical structure group: DG00505
            Product (DG00505): D01685<JP/US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
COMMENT     Prevention of premature LH surges in patients undergoing controlled ovarian stimulation
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 145672-81-7
            PubChem: 7848748
            ChEBI: 31387
            LigandBox: D01685
            NIKKAJI: J1.608.859E
ATOM        106
            1   C8x C     1.7442  -17.5584
            2   C8x C     1.7442  -18.9593
            3   C8x C     2.9614  -19.6563
            4   C8x C     2.9614  -16.8543
            5   C8y C     4.1716  -17.5584
            6   C8y C     4.1656  -18.9593
            7   C8x C     5.3699  -19.6614
            8   C8x C     6.5870  -18.9696
            9   C8y C     6.5929  -17.5687
            10  C8x C     5.3817  -16.8595
            11  C1b C     7.7990  -16.8614
            12  C1c C     9.0100  -17.5584
            13  C5a C    10.2208  -16.8543
            14  N1b N    11.4318  -17.5513
            15  C1c C    12.6428  -16.8472
            16  C5a C    13.8467  -17.5444
            17  N1b N    15.0575  -16.8403
            18  C1c C    16.2685  -17.5373
            19  C5a C    17.4795  -16.8332
            20  N1b N    18.6904  -17.5302
            21  C1c C    19.9013  -16.8261
            22  C5a C    21.1123  -17.5232
            23  N1b N    22.3232  -16.8191
            24  C1c C    23.5271  -17.5161
            25  N1b N     9.0130  -19.3793
            26  O5a O    10.2178  -15.4532
            27  C1b C    12.6398  -15.2361
            28  C8y C    13.8453  -14.5366
            29  C8x C    15.0536  -15.2339
            30  C8x C    16.2665  -14.5344
            31  C8y C    16.2635  -13.1335
            32  C8x C    15.0476  -12.4319
            33  C8x C    13.8350  -13.1387
            34  X   Cl   17.4763  -12.4267
            35  O5a O    13.8497  -18.9453
            36  C1b C    16.2716  -19.1482
            37  C8y C    17.4875  -19.8425
            38  C8x C    17.4895  -21.2388
            39  C8x C    18.7052  -21.9402
            40  C8x C    19.8479  -21.2334
            41  N5x N    19.9149  -19.8323
            42  C8x C    18.6990  -19.1380
            43  O5a O    17.4765  -15.4321
            44  C1b C    19.8983  -15.4250
            45  O5a O    21.1154  -18.9242
            46  C1b C    23.5315  -19.1271
            47  C5a C    24.7391  -16.8082
            48  N1b N    25.9491  -17.5021
            49  C1c C    27.1599  -16.7980
            50  C5a C    28.3709  -17.4950
            51  N1b N    29.5819  -16.7909
            52  C1c C    30.7927  -17.4879
            53  C5a C    32.0037  -16.7838
            54  N1b N    33.2076  -17.4810
            55  C1c C    34.4186  -16.7769
            56  C5a C    35.6294  -17.4739
            57  N1y N    36.8361  -16.7673
            58  O5a O    28.3739  -18.8959
            59  O5a O    24.7335  -15.4071
            60  C1b C    27.1569  -15.3969
            61  C1b C    28.3695  -14.6972
            62  C1b C    28.3665  -13.2963
            63  N1b N    29.5794  -12.5895
            64  C5a C    30.7949  -13.2911
            65  N1a N    32.0078  -12.5843
            66  O5a O    30.7981  -14.6920
            67  C8y C    24.7480  -19.8202
            68  C8x C    24.7492  -21.2177
            69  C8x C    25.9658  -21.9181
            70  C8y C    27.1776  -21.2101
            71  C8x C    27.1732  -19.8090
            72  C8x C    25.9568  -19.1159
            73  O1a O    28.3942  -21.9103
            74  C1b C    30.7958  -19.3088
            75  C1c C    32.0117  -20.0033
            76  O5a O    32.0007  -15.3827
            77  O5a O    35.6325  -18.8748
            78  C1y C    38.1890  -17.1562
            79  C1x C    38.9726  -15.9948
            80  C1x C    38.1080  -14.8929
            81  C1x C    36.7938  -15.3698
            82  C1b C    34.4156  -15.3758
            83  C1b C    35.6281  -14.6761
            84  C1b C    35.6251  -13.2752
            85  N1b N    36.8379  -12.5684
            86  C5a C    10.2287  -20.0736
            87  O5a O    10.2318  -21.4747
            88  O1a O    21.1110  -14.7255
            89  C2c C    36.8349  -11.1673
            90  N1a N    38.0476  -10.4678
            91  N2a N    35.6190  -10.4730
            92  C1a C    32.0147  -21.4044
            93  C1a C    33.2173  -19.3036
            94  C1a C    11.4251  -19.3775
            95  C5a C    38.1890  -18.5562
            96  O5a O    37.0026  -19.2414
            97  N1b N    39.4217  -19.2682
            98  C1c C    40.6332  -18.5690
            99  C5a C    41.8124  -19.2501
            100 C1a C    40.6339  -17.1504
            101 N1a N    43.0081  -18.5598
            102 O5a O    41.8122  -20.6498
            103 C6a C     5.0400  -14.2800
            104 C1a C     6.2539  -14.9827
            105 O6a O     3.8319  -14.9827
            106 O6a O     5.0400  -12.8803
BOND        110
            1    52  53 1
            2    53  54 1
            3    13  26 2
            4    54  55 1
            5    11  12 1
            6    55  56 1
            7    15  27 1 #Down
            8    56  57 1
            9    50  58 2
            10   27  28 1
            11   47  59 2
            12   12  13 1
            13   49  60 1 #Down
            14    1   2 2
            15   60  61 1
            16   13  14 1
            17   61  62 1
            18    2   3 1
            19   62  63 1
            20   14  15 1
            21   63  64 1
            22   28  29 2
            23   64  65 1
            24   29  30 1
            25   64  66 2
            26   30  31 2
            27   46  67 1
            28   31  32 1
            29   32  33 2
            30   33  28 1
            31    3   6 2
            32   31  34 1
            33   67  68 2
            34   68  69 1
            35   69  70 2
            36   70  71 1
            37   71  72 2
            38   72  67 1
            39   15  16 1
            40   70  73 1
            41   16  35 2
            42   52  74 1 #Down
            43    5   4 2
            44   74  75 1
            45   18  36 1 #Up
            46   53  76 2
            47   16  17 1
            48   56  77 2
            49   36  37 1
            50    5   6 1
            51   17  18 1
            52    6   7 1
            53   57  78 1
            54   78  79 1
            55   79  80 1
            56   80  81 1
            57   81  57 1
            58   18  19 1
            59    7   8 2
            60   37  38 2
            61   38  39 1
            62   39  40 2
            63   40  41 1
            64   41  42 2
            65   42  37 1
            66   19  20 1
            67   55  82 1 #Up
            68   19  43 2
            69   82  83 1
            70    8   9 1
            71   83  84 1
            72   21  44 1 #Up
            73   84  85 1
            74   20  21 1
            75   25  86 1
            76   22  45 2
            77   86  87 2
            78    9  10 2
            79   24  46 1 #Down
            80   44  88 1
            81   21  22 1
            82   85  89 1
            83   24  47 1
            84   89  90 1
            85   10   5 1
            86   89  91 2
            87   47  48 1
            88   75  92 1
            89   22  23 1
            90   75  93 1
            91   48  49 1
            92    4   1 1
            93   49  50 1
            94   23  24 1
            95   50  51 1
            96    9  11 1
            97   51  52 1
            98   12  25 1 #Down
            99   86  94 1
            100  78  95 1 #Up
            101  95  96 2
            102  95  97 1
            103  97  98 1
            104  98  99 1
            105  98 100 1 #Down
            106  99 101 1
            107  99 102 2
            108 103 104 1
            109 103 105 1
            110 103 106 2
BRACKET     1     2.3100  -15.8900    2.3100  -12.1100
            1     7.8400  -12.1100    7.8400  -15.8900
            1  x
  ORIGINAL  1  103 104 105 106
  REPEAT    1 
///
ENTRY       D01686                      Drug
NAME        Cefteram pivoxil (JP18);
            T 2588;
            Tomiron (TN)
FORMULA     C22H27N9O7S2
EXACT_MASS  593.1475
MOL_WEIGHT  593.6359
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 6132
            ATC code: J01DD18
            Chemical structure group: DG01208
            Product (DG01208): D01686<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Cefteram [DR:D07655]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 82547-81-7
            PubChem: 7848749
            ChEBI: 31381
            LigandBox: D01686
            NIKKAJI: J23.684E
ATOM        40
            1   C1y C    25.4403  -17.6462
            2   N1y N    25.4403  -19.0212
            3   C2y C    26.6090  -19.7087
            4   C2y C    27.7778  -19.0212
            5   C1x C    27.7778  -17.6462
            6   S2x S    26.6090  -16.9587
            7   C1y C    24.0652  -17.6462
            8   C5x C    24.0652  -19.0212
            9   N1b N    22.8277  -16.9587
            10  C5a C    21.6590  -17.6462
            11  O5a O    21.6590  -19.0212
            12  O5x O    22.8277  -19.7087
            13  C2c C    20.4901  -16.9587
            14  C1b C    29.0153  -19.7087
            15  C8y C    19.2526  -17.6462
            16  N4y N    30.1842  -19.0212
            17  C8x C    18.2214  -16.8211
            18  S2x S    17.0526  -17.5774
            19  C8y C    17.4652  -18.9524
            20  N5x N    18.8401  -18.9524
            21  N2b N    20.4901  -15.5836
            22  C7a C    26.6090  -22.1835
            23  O7a O    27.7778  -22.8711
            24  O6a O    25.3715  -22.8711
            25  N1a N    16.6401  -20.0524
            26  N5x N    31.3135  -19.8099
            27  C8y C    32.4136  -18.9822
            28  N5x N    31.9664  -17.6801
            29  N5x N    30.5899  -17.7031
            30  C1a C    33.6042  -19.6695
            31  C1b C    28.9720  -22.1944
            32  O7a O    30.1291  -22.8752
            33  C7a C    31.3142  -22.2038
            34  C1d C    32.5138  -22.9099
            35  O6a O    31.3252  -20.8066
            36  C1a C    33.7045  -23.5973
            37  C1a C    31.8101  -24.1165
            38  C1a C    33.1952  -21.7417
            39  O2a O    21.7086  -14.8865
            40  C1a C    21.7086  -13.4865
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   16  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   16  29 1
            33   27  30 1
            34   23  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 1
            40   34  37 1
            41   34  38 1
            42   21  39 1
            43   39  40 1
///
ENTRY       D01687                      Drug
NAME        Cefuzonam sodium (JAN)
FORMULA     C16H14N7O5S4. Na
EXACT_MASS  534.9837
MOL_WEIGHT  535.576
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01211
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 82219-81-6
            PubChem: 7848750
            ChEBI: 31384
            LigandBox: D01687
ATOM        33
            1   N1y N    29.6912  -16.9990
            2   C1y C    29.6969  -15.6010
            3   C2y C    30.9021  -17.7010
            4   C5x C    28.2931  -17.0048
            5   C1y C    28.2931  -15.6010
            6   S2x S    30.9137  -14.9047
            7   C2y C    32.1188  -17.0107
            8   C6a C    30.8671  -19.1048
            9   O5x O    27.2986  -17.9993
            10  C1x C    32.1245  -15.6127
            11  C1b C    33.3237  -17.7184
            12  O6a O    29.6035  -19.7951 #-
            13  O6a O    32.0254  -19.8126
            14  S2a S    34.5408  -17.0276
            15  C8y C    35.7617  -17.6833
            16  S2x S    36.1974  -19.0135
            17  C8x C    36.8972  -16.8575
            18  N5x N    38.0323  -17.6833
            19  N5x N    37.5969  -19.0135
            20  N1b N    27.0211  -14.9452
            21  C5a C    25.8111  -15.6619
            22  C2c C    24.5816  -14.9721
            23  O5a O    25.8302  -17.0680
            24  N2b N    24.5592  -13.5728
            25  O2a O    25.7676  -12.8533
            26  C1a C    26.9985  -13.5400
            27  C8y C    23.3914  -15.5776
            28  C8x C    22.9709  -16.9213
            29  S2x S    21.5639  -16.8829
            30  C8y C    21.1100  -15.5967
            31  N5x N    22.2403  -14.7614
            32  N1a N    19.7744  -15.1784
            33  Z   Na   27.2489  -19.7202 #+
BOND        35
            1    14  15 1
            2     1   2 1
            3     1   3 1
            4     1   4 1
            5     2   5 1
            6    16  15 1
            7    15  17 2
            8    17  18 1
            9    18  19 2
            10   19  16 1
            11    2   6 1
            12    3   7 2
            13   20  21 1
            14    3   8 1
            15   21  22 1
            16    4   9 2
            17   21  23 2
            18    6  10 1
            19   22  24 2
            20    7  11 1
            21   24  25 1
            22    8  12 1
            23   25  26 1
            24    8  13 2
            25   22  27 1
            26    4   5 1
            27    7  10 1
            28   27  28 2
            29   28  29 1
            30   29  30 1
            31   30  31 2
            32   31  27 1
            33   11  14 1
            34   30  32 1
            35    5  20 1 #Up
///
ENTRY       D01688                      Drug
NAME        Epalrestat (JP18/INN);
            Kinedak (TN)
FORMULA     C15H13NO3S2
EXACT_MASS  319.0337
MOL_WEIGHT  319.3986
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
REMARK      Therapeutic category: 3999
            Product: D01688<JP>
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
COMMENT     Use for treatment of accumulation of Sorbitol [CPD:C00794] harm cells.
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 82159-09-9
            PubChem: 7848751
            ChEBI: 31539
            LigandBox: D01688
            NIKKAJI: J211.576J
ATOM        21
            1   C8x C    15.2303  -16.8093
            2   C8x C    15.2303  -18.2105
            3   C8x C    16.4476  -18.9075
            4   C8x C    17.6576  -18.2105
            5   C8y C    17.6576  -16.8093
            6   C8x C    16.4476  -16.1051
            7   C2b C    18.8726  -16.1061
            8   C2c C    20.0864  -16.8111
            9   C2b C    21.3014  -16.1078
            10  C1a C    20.0854  -18.2122
            11  C2y C    22.3935  -16.8924
            12  C2y C    24.2355  -18.2245
            13  N1y N    24.6694  -16.8924
            14  C5x C    23.5315  -16.0629
            15  S2x S    22.8344  -18.2245
            16  O5x O    23.5313  -14.6618
            17  S0  S    25.0537  -19.3604
            18  C1b C    25.8761  -16.1756
            19  C6a C    27.0979  -16.8667
            20  O6a O    28.3048  -16.1497
            21  O6a O    27.1129  -18.2678
BOND        22
            1     4   5 1
            2     9  11 2
            3     5   6 2
            4     6   1 1
            5     5   7 1
            6    12  13 1
            7    13  14 1
            8    14  11 1
            9    11  15 1
            10   15  12 1
            11    1   2 2
            12   14  16 2
            13    7   8 2
            14   12  17 2
            15    2   3 1
            16   13  18 1
            17    8   9 1
            18   18  19 1
            19    3   4 2
            20   19  20 2
            21    8  10 1
            22   19  21 1
///
ENTRY       D01689                      Drug
NAME        Loteprednol etabonate (JAN/USAN);
            Lotemax (TN)
FORMULA     C24H31ClO7
EXACT_MASS  466.1758
MOL_WEIGHT  466.9517
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: S01BA14
            Chemical structure group: DG01127
            Product (DG01127): D01689<US>
            Product (mixture): D12133<US>
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 82034-46-6
            PubChem: 7848752
            ChEBI: 31784
            LigandBox: D01689
            NIKKAJI: J418.181F
ATOM        32
            1   C1z C    27.1943  -18.2248
            2   C1z C    26.0075  -18.8849
            3   C1x C    28.3695  -18.9200
            4   C7a C    27.2177  -16.8387
            5   O7a O    28.3870  -17.5164
            6   C1y C    26.0308  -20.2998
            7   C1x C    24.8204  -18.2014
            8   C1a C    25.9958  -17.4932
            9   C1x C    28.3518  -20.2883
            10  O7a O    26.0307  -16.1247
            11  O6a O    28.4279  -16.1598
            12  C7a C    29.7671  -17.5164
            13  C1y C    24.7970  -20.9263
            14  C1y C    23.5855  -18.8615
            15  C1b C    24.8263  -16.8153
            16  O7a O    30.4519  -16.3236
            17  O6a O    30.4636  -18.7151
            18  C1y C    23.6205  -20.2356
            19  C1x C    24.7970  -22.2888
            20  O1a O    22.4455  -18.1897
            21  X   Cl   23.6205  -16.1189
            22  C1b C    31.8319  -16.3236
            23  C1z C    22.4338  -20.9146
            24  C1x C    23.6088  -22.9665
            25  C2y C    22.4279  -22.2829
            26  C2x C    21.2528  -20.2296
            27  C1a C    22.4221  -19.5461
            28  C2x C    21.2528  -22.9606
            29  C2x C    20.0773  -20.9146
            30  C5x C    20.0773  -22.2829
            31  O5x O    18.8906  -22.9547
            32  C1a C    32.5249  -15.1180
BOND        35
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Up
            5     3   9 1
            6     4  10 1
            7     4  11 2
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   10  15 1
            12   12  16 1
            13   12  17 2
            14   13  18 1
            15   13  19 1
            16   14  20 1 #Up
            17   15  21 1
            18   16  22 1
            19   18  23 1
            20   19  24 1
            21   23  25 1
            22   23  26 1
            23   23  27 1 #Up
            24   25  28 2
            25   26  29 2
            26   28  30 1
            27   30  31 2
            28    6   9 1
            29   14  18 1
            30   24  25 1
            31   29  30 1
            32   22  32 1
            33    1   2 1
            34    1   3 1
            35    1   4 1 #Up
///
ENTRY       D01690                      Drug
NAME        Vesnarinone (JAN/USAN/INN);
            Arkin Z (TN)
FORMULA     C22H25N3O4
EXACT_MASS  395.1845
MOL_WEIGHT  395.4516
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 81840-15-5
            PubChem: 7848753
            ChEBI: 31237
            LigandBox: D01690
            NIKKAJI: J22.952K
ATOM        29
            1   C8y C    13.7200  -17.2200
            2   C8y C    13.7200  -18.6200
            3   N1x N    12.5300  -19.3200
            4   C5x C    11.3400  -18.6200
            5   C1x C    11.3400  -17.2200
            6   C1x C    12.5300  -16.5200
            7   N1y N    19.8100  -15.1200
            8   C1x C    19.8100  -16.5200
            9   C1x C    18.6200  -17.2200
            10  N1y N    17.3600  -16.5200
            11  C1x C    17.3600  -15.1200
            12  C1x C    18.6200  -14.4200
            13  C8y C    16.1700  -17.2200
            14  C8x C    16.1700  -18.6200
            15  C8x C    14.9800  -19.3200
            16  C8x C    14.9800  -16.5200
            17  C5a C    21.0000  -14.4200
            18  C8y C    22.2600  -15.1200
            19  C8x C    23.4500  -14.4200
            20  C8y C    24.6400  -15.1200
            21  C8y C    24.6400  -16.5200
            22  C8x C    23.4500  -17.2200
            23  C8x C    22.2600  -16.5200
            24  O2a O    25.8300  -14.4200
            25  O2a O    25.8300  -17.2200
            26  O5a O    21.0000  -13.0200
            27  C1a C    27.0900  -16.5200
            28  C1a C    27.0900  -15.1200
            29  O5x O    10.1500  -19.3200
BOND        32
            1     2   3 1
            2    13  14 1
            3    14  15 2
            4    15   2 1
            5     1  16 1
            6    16  13 2
            7     3   4 1
            8     7  17 1
            9     4   5 1
            10   17  18 1
            11    5   6 1
            12    7   8 1
            13    8   9 1
            14    9  10 1
            15   10  11 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  18 1
            22   11  12 1
            23   20  24 1
            24   12   7 1
            25   21  25 1
            26    6   1 1
            27   17  26 2
            28   10  13 1
            29   25  27 1
            30   24  28 1
            31    1   2 2
            32    4  29 2
///
ENTRY       D01691                      Drug
NAME        Nipradilol (JAN/INN);
            Hypadil (TN)
FORMULA     C15H22N2O6
EXACT_MASS  326.1478
MOL_WEIGHT  326.345
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319 2149
            Product: D01691<JP>
EFFICACY    Antiglaucoma, Antihypertensive, Vasodilator, alpha1/beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 81486-22-8
            PubChem: 7848754
            ChEBI: 31682
            LigandBox: D01691
            NIKKAJI: J32.853G
ATOM        23
            1   O2a O    19.3200  -20.7900
            2   C1b C    20.5100  -20.0900
            3   C1c C    21.7000  -20.7900
            4   C1b C    22.9600  -20.0900
            5   O1a O    21.7000  -22.1900
            6   N1b N    24.1500  -20.7900
            7   C1c C    25.3400  -20.0900
            8   C1a C    26.5300  -20.7900
            9   C1a C    25.3400  -18.6900
            10  C8y C    19.3200  -22.1900
            11  C8y C    18.1076  -22.8900
            12  C8y C    18.1076  -24.2900
            13  C8x C    19.3200  -24.9900
            14  C8x C    20.5324  -24.2900
            15  C8x C    20.5324  -22.8900
            16  O2x O    16.8951  -22.1900
            17  C1x C    15.6827  -22.8900
            18  C1y C    15.6827  -24.2900
            19  C1x C    16.8951  -24.9900
            20  O2a O    14.4682  -24.9912
            21  N2b N    13.2717  -24.3002 #+
            22  O3a O    11.9449  -25.1254 #-
            23  O3a O    13.2716  -22.8903
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   12  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D01692                      Drug
NAME        Alfuzosin hydrochloride (JAN/USAN);
            Uroxatral (TN)
FORMULA     C19H27N5O4. HCl
EXACT_MASS  425.183
MOL_WEIGHT  425.9097
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04CA01
            Chemical structure group: DG00489
            Product (DG00489): D01692<US>
EFFICACY    Antidysuria, Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1A [HSA:148] [KO:K04135]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 81403-68-1
            PubChem: 7848755
            ChEBI: 32286
            LigandBox: D01692
            NIKKAJI: J346.511J
ATOM        29
            1   C8y C    21.4500  -13.4748
            2   C8y C    21.4500  -12.0658
            3   C8x C    22.6778  -14.1822
            4   C8y C    20.2397  -14.1822
            5   N5x N    20.2397  -11.3817
            6   C8x C    22.6778  -11.3817
            7   C8y C    23.8821  -13.4748
            8   N5x N    19.0294  -13.4748
            9   N1a N    20.2397  -15.5855
            10  C8y C    19.0294  -12.0658
            11  C8y C    23.8821  -12.0658
            12  O2a O    25.1158  -14.1822
            13  N1c N    17.8190  -11.3817
            14  O2a O    25.1158  -11.3817
            15  C1a C    26.3203  -13.4689
            16  C1b C    16.5970  -12.0658
            17  C1a C    26.3203  -12.0774
            18  C1a C    17.8219   -9.9828
            19  C1b C    15.3948  -11.3505
            20  C1b C    14.1744  -12.0339
            21  N1b N    12.9722  -11.3186
            22  C5a C    11.7517  -12.0019
            23  O5a O    11.7799  -13.4006
            24  C1y C    10.5565  -11.3311
            25  C1x C    10.1211  -10.0016
            26  O2x O     9.4217  -12.1564
            27  C1x C     8.2870  -11.3311
            28  C1x C     8.7223  -10.0016
            29  X   Cl   29.5439  -12.6330
BOND        30
            1     7  12 1
            2    10  13 1
            3    11  14 1
            4    12  15 1
            5    13  16 1
            6    14  17 1
            7     7  11 1
            8     8  10 1
            9    13  18 1
            10   16  19 1
            11    1   2 2
            12   19  20 1
            13    1   3 1
            14   20  21 1
            15    1   4 1
            16   21  22 1
            17    2   5 1
            18   22  23 2
            19    2   6 1
            20   22  24 1
            21    3   7 2
            22    4   8 2
            23    4   9 1
            24    5  10 2
            25   25  24 1
            26   24  26 1
            27   26  27 1
            28   27  28 1
            29   28  25 1
            30    6  11 2
///
ENTRY       D01693                      Drug
NAME        Dehydrocholic acid (JP18/USP/INN);
            Purified dehydrocholic acid (JP18);
            Decholin (TN)
FORMULA     C24H34O5
EXACT_MASS  402.2406
MOL_WEIGHT  402.5238
CLASS       Gastrointestinal agent
             DG01956  Bile acid preparation
REMARK      Same as: C13154
            Therapeutic category: 2362
            Product: D01693<JP>
EFFICACY    Choleretic
COMMENT     Bile acid
INTERACTION  
DBLINKS     CAS: 81-23-2
            PubChem: 7848756
            ChEBI: 31459
            LigandBox: D01693
            NIKKAJI: J3.858J
ATOM        29
            1   C1x C     7.8400  -15.2600
            2   C5x C     7.8400  -16.6600
            3   C1x C     9.0524  -17.3600
            4   C1y C    10.2649  -16.6600
            5   C1z C    10.2649  -15.2600
            6   C1x C     9.0524  -14.5600
            7   C1x C    11.4773  -17.3600
            8   C5x C    12.6897  -16.6600
            9   C1y C    12.6897  -15.2600
            10  C1y C    11.4773  -14.5600
            11  C1y C    13.9022  -14.5600
            12  C1z C    13.9022  -13.1600
            13  C5x C    12.6897  -12.4600
            14  C1x C    11.4773  -13.1600
            15  O5x O     6.6276  -17.3600
            16  O5x O    13.8873  -17.3515
            17  O5x O    12.6897  -11.0601
            18  C1a C    10.2649  -13.8600
            19  C1a C    13.9022  -11.7600
            20  C1x C    16.3270  -14.5600
            21  C1x C    16.3270  -13.1600
            22  C1y C    15.1146  -12.4600
            23  C1c C    15.1146  -10.4300
            24  C1b C    16.3311   -9.7277
            25  C1a C    13.9062   -9.7323
            26  C1b C    17.5286  -10.4192
            27  C6a C    18.7149   -9.7343
            28  O6a O    19.9067  -10.4226
            29  O6a O    18.7151   -8.3302
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    8  16 2
            19   13  17 2
            20    5  18 1 #Up
            21   12  19 1 #Up
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 1 #Down
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D01694                      Drug
NAME        Pantothenyl ethylether (JAN);
            Pantothenyl ethyl ether
FORMULA     C11H23NO4
EXACT_MASS  233.1627
MOL_WEIGHT  233.3046
EFFICACY    Supplement (vitamin B complex)
DBLINKS     CAS: 667-83-4
            PubChem: 7848757
            ChEBI: 31960
            LigandBox: D01694
            NIKKAJI: J186.566H
ATOM        16
            1   C1c C    29.0535  -16.7802
            2   C1d C    27.8358  -17.4794
            3   C5a C    30.2653  -17.4794
            4   O1a O    29.0535  -15.3819
            5   C1b C    26.6241  -16.7802
            6   N1b N    31.4715  -16.7802
            7   O5a O    30.2653  -18.8777
            8   O1a O    25.4063  -17.4794
            9   C1b C    32.6892  -17.4794
            10  C1b C    33.9011  -16.7802
            11  C1b C    35.1129  -17.4794
            12  O2a O    36.3307  -16.7802
            13  C1b C    37.5360  -17.4801
            14  C1a C    38.7449  -16.7861
            15  C1a C    26.8458  -18.4693
            16  C1a C    28.8257  -18.4693
BOND        15
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     5   8 1
            7     6   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12    1   2 1
            13   13  14 1
            14    2  15 1
            15    2  16 1
///
ENTRY       D01695                      Drug
NAME        Lentinan (JAN);
            Lentinan (TN)
FORMULA     (C42H70O35)n
SOURCE      Lentinula edodes [TAX:5353]
REMARK      Same as: C13156
            ATC code: L03AX01
EFFICACY    Antineoplastic, Immunostimulant
COMMENT     Polysaccharide
DBLINKS     CAS: 37339-90-5
            PubChem: 7848758
            ChEBI: 31770
            NIKKAJI: J365.171A
ATOM        79
            1   O1a O    34.9100  -17.2364
            2   C1y C    33.7428  -16.5597
            3   C1b C    35.5622   -5.6733
            4   C1y C    37.8992   -8.3691
            5   C1y C    39.0630   -7.6944
            6   C1y C    36.7299   -7.6944
            7   C1x C    39.0630   -6.3507
            8   O1a O    40.2269   -8.3691
            9   C1y C    36.7299   -6.3507
            10  O1a O    35.5661   -8.3691
            11  O2x O    37.8992   -5.6818
            12  O2a O    37.8937   -9.9861
            13  O1a O    34.3957   -6.3434
            14  Z   *    42.3578   -4.0209
            15  C1b C    27.9231  -19.0552
            16  C1y C    30.2603  -21.7511
            17  C1y C    31.4241  -21.0764
            18  O2a O    30.2603  -23.5705
            19  C1y C    29.0909  -21.0764
            20  C1y C    31.4241  -19.7327
            21  O1a O    32.5880  -21.7511
            22  C1y C    28.6130  -24.2452
            23  C1y C    29.0909  -19.7327
            24  O1a O    27.9271  -21.7511
            25  O2a O    32.5880  -19.0637
            26  O2x O    30.2603  -19.0637
            27  O2x O    27.4547  -23.5705
            28  C1y C    28.6130  -25.5889
            29  C1y C    32.5880  -17.2364
            30  C1y C    26.2853  -24.2452
            31  C1y C    27.4547  -26.2636
            32  O1a O    29.7824  -26.2636
            33  C1y C    31.4186  -16.5617
            34  C1y C    26.2853  -25.5889
            35  C1b C    25.1215  -23.5705
            36  O1a O    27.4547  -27.6073
            37  C1y C    31.4186  -15.2178
            38  O1a O    30.2547  -17.2364
            39  C1y C    33.7463  -15.2178
            40  O1a O    25.1215  -26.2636
            41  O1a O    23.9576  -24.2452
            42  O2x O    32.5880  -14.5433
            43  C1b C    30.2547  -14.5433
            44  O1a O    29.0852  -15.2178
            45  O2a O    27.9259  -17.7100
            46  C1y C    26.7624  -17.0350
            47  O2x O    26.7691  -15.6970
            48  C1y C    25.6056  -15.0220
            49  C1y C    24.4391  -15.6923
            50  C1y C    24.4363  -17.0375
            51  C1y C    25.5999  -17.7123
            52  C1b C    25.6083  -13.6769
            53  O1a O    26.7746  -13.0067
            54  O1a O    23.2756  -15.0173
            55  O1a O    23.2700  -17.7076
            56  O1a O    25.6012  -19.0575
            57  Z   *    20.6413  -27.5958
            58  O2a O    35.1715  -14.5014
            59  C1y C    35.1697  -12.6779
            60  C1y C    34.0003  -12.0032
            61  C1y C    36.3280  -12.0032
            62  C1y C    34.0003  -10.6593
            63  O1a O    32.8365  -12.6779
            64  C1y C    36.3280  -10.6593
            65  O1a O    37.4916  -12.6779
            66  O2x O    35.1697   -9.9848
            67  C1b C    32.8365   -9.9848
            68  O2a O    32.8474   -8.6082
            69  C1y C    31.7519   -7.9331
            70  O2x O    31.7585   -6.5952
            71  C1y C    30.5950   -5.9201
            72  C1y C    29.4286   -6.5904
            73  C1y C    29.4258   -7.9356
            74  C1y C    30.5893   -8.6104
            75  C1b C    30.5978   -4.5750
            76  O1a O    31.7641   -3.9048
            77  O1a O    28.2651   -5.9154
            78  O1a O    28.2595   -8.6057
            79  O1a O    30.5906   -9.9556
BOND        85
            1    33  38 1 #Down
            2     2  39 1
            3    34  40 1 #Down
            4    35  41 1
            5    37  42 1
            6    37  43 1 #Up
            7    43  44 1
            8    23  26 1
            9    31  34 1
            10   39  42 1
            11   23  15 1 #Up
            12   15  45 1
            13   16  17 1
            14   46  45 1 #Up
            15   16  18 1 #Up
            16   16  19 1
            17   17  20 1
            18   17  21 1 #Down
            19   22  18 1 #Up
            20   46  47 1
            21   47  48 1
            22   48  49 1
            23   49  50 1
            24   50  51 1
            25   51  46 1
            26   19  23 1
            27   48  52 1 #Up
            28   19  24 1 #Down
            29   52  53 1
            30   20  25 1 #Up
            31   49  54 1 #Down
            32   20  26 1
            33   50  55 1 #Up
            34   22  27 1
            35   51  56 1 #Down
            36   22  28 1
            37   29  25 1 #Up
            38    9   3 1 #Up
            39   36  57 1
            40    4   5 1
            41   39  58 1 #Up
            42    4   6 1
            43    5   7 1
            44    5   8 1 #Down
            45    6   9 1
            46    6  10 1 #Down
            47    7  11 1
            48    4  12 1 #Up
            49    2   1 1 #Down
            50   59  60 1
            51   59  61 1
            52   60  62 1
            53   60  63 1 #Down
            54   61  64 1
            55   61  65 1 #Down
            56   62  66 1
            57   62  67 1 #Up
            58   64  12 1 #Up
            59   64  66 1
            60   59  58 1 #Up
            61    3  13 1
            62   67  68 1
            63    9  11 1
            64    7  14 1
            65   27  30 1
            66   28  31 1
            67   28  32 1 #Down
            68   29  33 1
            69   29   2 1
            70   30  34 1
            71   30  35 1 #Up
            72   31  36 1 #Up
            73   33  37 1
            74   69  68 1 #Up
            75   69  70 1
            76   70  71 1
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   74  69 1
            81   71  75 1 #Up
            82   75  76 1
            83   72  77 1 #Down
            84   73  78 1 #Up
            85   74  79 1 #Down
BRACKET     1    21.8400  -28.6300   21.8400   -3.4300
            1    41.3700   -3.4300   41.3700  -28.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  15  16  17
            1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71  72  73  74  75  76  77  78  79
  REPEAT    1 
///
ENTRY       D01696                      Drug
NAME        Lenampicillin hydrochloride (JP18);
            Kbt 1585;
            Valacillin (TN)
FORMULA     C21H23N3O7S. HCl
EXACT_MASS  497.1023
MOL_WEIGHT  497.9492
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
REMARK      Chemical structure group: DG01432
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin, Semisynthetic penicillin: moderate spectrum penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 80734-02-7
            PubChem: 7848759
            ChEBI: 32287
            LigandBox: D01696
            NIKKAJI: J245.495E
ATOM        33
            1   C1y C    10.0568  -14.5185
            2   C5x C    10.0568  -15.9231
            3   N1y N    11.4614  -15.9231
            4   C1y C    11.4614  -14.5185
            5   C1y C    12.7957  -16.3444
            6   C1z C    13.6383  -15.2207
            7   S2x S    12.7957  -14.0971
            8   C1a C    14.6217  -16.2040
            9   C1a C    14.6217  -14.2375
            10  C7a C    13.2873  -17.6787
            11  O7a O    14.6918  -17.6787
            12  O6a O    12.4444  -18.8023
            13  N1b N     8.8629  -13.8162
            14  C5a C     7.6690  -14.5185
            15  O5x O     8.8629  -16.6253
            16  O5a O     7.6690  -15.9231
            17  C1c C     6.4498  -13.8211
            18  C8y C     5.2576  -14.5162
            19  N1a N     6.4498  -12.4201
            20  C8x C     4.0442  -13.8157
            21  C8x C     2.8309  -14.5162
            22  C8x C     2.8309  -15.9172
            23  C8x C     4.0442  -16.6177
            24  C8x C     5.2576  -15.9172
            25  C1b C    15.4096  -18.9217
            26  C8y C    16.8028  -18.9214
            27  C8y C    17.6149  -20.0384
            28  O7x O    18.9282  -19.6112
            29  C8y C    18.9278  -18.2302
            30  O7x O    17.6142  -17.8038
            31  C1a C    17.1908  -21.3460
            32  O6a O    20.0558  -17.4099
            33  X   Cl   19.1833  -14.3526
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
            34   27  31 1
            35   29  32 2
///
ENTRY       D01697                      Drug
NAME        Colforsin daropate hydrochloride (JAN);
            Nkh 477;
            Adehl (TN)
FORMULA     C27H43NO8. HCl
EXACT_MASS  545.2755
MOL_WEIGHT  546.0932
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
             DG01499  Adenylate cyclase activator
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 2119
            Chemical structure group: DG02877
            Product (DG02877): D01697<JP>
EFFICACY    Cardiotonic, Adenylate cyclase activator
COMMENT     Forskolin [DR:D03584] water-soluble derivative
TARGET      ADCY [HSA:107 108 109 196883 111 112 113 114 115 55811] [KO:K08041 K08042 K08043 K08044 K08045 K08046 K08047 K08048 K08049 K11265]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 138605-00-2
            PubChem: 7848760
            ChEBI: 31429
            LigandBox: D01697
            NIKKAJI: J797.365I
ATOM        37
            1   C1x C    18.3442  -13.2378
            2   C1x C    18.3442  -14.7146
            3   C1z C    19.5061  -15.3836
            4   C1y C    19.5061  -12.5685
            5   C1z C    20.6611  -13.2378
            6   C1y C    20.6553  -14.7146
            7   C1y C    21.8116  -15.3884
            8   C1y C    22.9733  -14.7245
            9   C1z C    21.8229  -12.5733
            10  C1z C    22.9733  -13.2504
            11  O2x O    24.1348  -12.5923
            12  C1z C    24.1460  -10.6643
            13  C1x C    22.9954   -9.9875
            14  C5x C    21.8332  -10.6455
            15  C2b C    25.2995   -9.9947
            16  C2a C    26.4553  -10.6573
            17  O7a O    21.8762  -17.9169
            18  O7a O    24.1310  -15.3960
            19  C1a C    22.9609  -11.9060
            20  C1a C    20.6491  -11.8994
            21  O1a O    19.4932  -11.2301
            22  O1a O    21.8089  -13.9068
            23  O5x O    20.6686   -9.9744
            24  C1a C    19.5108  -17.0754
            25  C1a C    18.3374  -16.0461
            26  C7a C    23.0313  -18.5744
            27  C1b C    24.1871  -17.9053
            28  C1b C    25.3429  -18.5675
            29  O6a O    23.0252  -19.9126
            30  C7a C    25.2914  -14.7294
            31  O6a O    25.2944  -13.3910
            32  C1a C    26.4252  -15.3665
            33  C1a C    25.3496  -11.6418
            34  N1c N    26.5586  -17.8609
            35  C1a C    27.7468  -18.5423
            36  C1a C    26.5548  -16.4502
            37  X   Cl   30.5215  -14.9848
BOND        38
            1     7   8 1
            2     7  17 1 #Up
            3     8  10 1
            4     8  18 1 #Up
            5     9   5 1
            6    10  19 1 #Up
            7     3   6 1
            8     5  20 1 #Up
            9     5   4 1
            10    4  21 1 #Down
            11    4   1 1
            12    9  22 1 #Down
            13   14  23 2
            14    1   2 1
            15    3  24 1
            16    9  10 1
            17    3  25 1
            18   10  11 1
            19   17  26 1
            20   11  12 1
            21   26  27 1
            22   12  13 1
            23   27  28 1
            24   13  14 1
            25   26  29 2
            26   14   9 1
            27   18  30 1
            28   30  32 1
            29    2   3 1
            30   30  31 2
            31   12  15 1
            32    5   6 1
            33   15  16 2
            34    6   7 1
            35   12  33 1 #Up
            36   28  34 1
            37   34  35 1
            38   34  36 1
///
ENTRY       D01698                      Drug
NAME        Dalcotidine (JAN/INN);
            KU 1257
FORMULA     C18H29N3O2
EXACT_MASS  319.226
MOL_WEIGHT  319.4418
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 120958-90-9
            PubChem: 7848761
            ChEBI: 31454
            LigandBox: D01698
ATOM        23
            1   C1x C    14.7700  -23.2400
            2   C1x C    14.7700  -21.8400
            3   C1x C    16.0300  -21.1400
            4   C1x C    17.2900  -21.8400
            5   N1y N    17.2900  -23.2400
            6   C1x C    16.0300  -23.9400
            7   C1b C    18.4800  -23.9400
            8   C8y C    19.6700  -23.2400
            9   C8x C    19.6700  -21.8400
            10  C8x C    20.9300  -21.1400
            11  C8x C    22.1200  -21.8400
            12  C8y C    22.1200  -23.2400
            13  C8x C    20.9300  -23.9400
            14  O2a O    23.3100  -23.9400
            15  C1b C    24.5000  -23.2400
            16  C1b C    25.7600  -23.9400
            17  C1b C    26.9500  -23.2400
            18  N1b N    28.1400  -23.8700
            19  C5a C    29.3300  -23.2400
            20  N1b N    30.5200  -23.8700
            21  C1b C    31.7100  -23.2400
            22  O5a O    29.3300  -21.8400
            23  C1a C    32.9000  -23.8700
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 2
            24   21  23 1
///
ENTRY       D01699                      Drug
NAME        Darifenacin hydrobromide (JAN/USAN);
            Enablex (TN)
FORMULA     C28H30N2O2. HBr
EXACT_MASS  506.1569
MOL_WEIGHT  507.4619
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BD10
            Chemical structure group: DG00482
            Product (DG00482): D01699<US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 133099-07-7
            PubChem: 7848762
            ChEBI: 31455
            LigandBox: D01699
ATOM        33
            1   X   Br   23.8000  -21.2800
            2   C1x C    14.9100  -22.2600
            3   C1x C    16.3100  -22.2600
            4   C1y C    16.7426  -20.9285
            5   C1x C    15.6100  -20.1056
            6   N1y N    14.4774  -20.9285
            7   C1b C    13.2776  -20.2300
            8   C1b C    12.0651  -20.9300
            9   C8y C    10.8527  -20.2300
            10  C8x C     9.6403  -20.9300
            11  C8y C     8.4278  -20.2300
            12  C1d C    17.9424  -20.2300
            13  C8y C    19.1549  -20.9300
            14  C8y C    17.9399  -18.8301
            15  C8x C    19.1361  -18.1365
            16  C8x C    19.1335  -16.7365
            17  C8x C    17.9197  -16.0388
            18  C8x C    16.7235  -16.7324
            19  C8x C    16.7261  -18.1324
            20  C8x C    19.1549  -22.3300
            21  C8x C    20.3673  -23.0300
            22  C8x C    21.5797  -22.3300
            23  C8x C    21.5797  -20.9300
            24  C8x C    20.3673  -20.2300
            25  C8x C    10.8527  -18.8300
            26  C8x C     9.6403  -18.1300
            27  C8y C     8.4278  -18.8300
            28  O2x O     7.0963  -18.3974
            29  C1x C     6.2734  -19.5300
            30  C1x C     7.0963  -20.6626
            31  C5a C    20.9749  -18.6200
            32  O5a O    22.1796  -19.3741
            33  N1a N    21.0247  -17.2202
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    4  12 1 #Down
            12   12  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   14  19 2
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1
            26    9  25 1
            27   25  26 2
            28   26  27 1
            29   27  11 2
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   11  30 1
            34   12  31 1
            35   31  32 2
            36   31  33 1
///
ENTRY       D01700                      Drug
NAME        Dibunate sodium (JAN);
            Sodium dibunate (INN)
FORMULA     C18H23O3S. Na
EXACT_MASS  342.1266
MOL_WEIGHT  342.4282
REMARK      ATC code: R05DB16
            Chemical structure group: DG01089
EFFICACY    Antitussive
DBLINKS     CAS: 14992-59-7
            PubChem: 7848763
            ChEBI: 31479
            LigandBox: D01700
            NIKKAJI: J81.811I
ATOM        23
            1   C8y C     8.2600  -16.1700
            2   C8x C     8.2600  -17.5700
            3   C8x C     9.4724  -18.2700
            4   C8y C    10.6849  -17.5700
            5   C8y C    10.6849  -16.1700
            6   C8y C     9.4724  -15.4700
            7   C8x C    11.8973  -18.2700
            8   C8y C    13.1097  -17.5700
            9   C8x C    13.1097  -16.1700
            10  C8x C    11.8973  -15.4700
            11  C1d C    14.3073  -18.2615
            12  C1a C    15.5197  -18.9615
            13  C1a C    13.5971  -19.4921
            14  C1a C    14.9965  -17.0673
            15  S4a S     9.4724  -13.1602
            16  O1d O     9.4724  -11.7602 #-
            17  O1d O     8.0500  -13.1602
            18  O1d O    10.8500  -13.1602
            19  C1d C     7.0476  -15.4700
            20  C1a C     5.8351  -14.7700
            21  C1a C     6.3534  -16.6727
            22  C1a C     7.7530  -14.2479
            23  Z   Na   10.9200  -11.9000 #+
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 1
            15   11  14 1
            16    6  15 1
            17   15  16 1
            18   15  17 2
            19   15  18 2
            20    1  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
///
ENTRY       D01701                      Drug
NAME        Difeterol hydrochloride (JAN)
FORMULA     C25H29NO2. HCl
EXACT_MASS  411.1965
MOL_WEIGHT  411.9642
REMARK      Chemical structure group: DG02077
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 31348-66-0
            PubChem: 7848764
            ChEBI: 31482
            LigandBox: D01701
ATOM        29
            1   C1c C    28.1858  -19.2301
            2   C8y C    29.3944  -19.9248
            3   C8y C    26.9714  -19.9248
            4   O2a O    28.1858  -17.8813
            5   C8x C    29.3944  -21.3321
            6   C8x C    30.5972  -19.2301
            7   C8x C    26.9714  -21.3262
            8   C8x C    25.7568  -19.2301
            9   C1b C    29.3944  -17.1340
            10  C8x C    30.5972  -22.0385
            11  C8x C    31.8175  -19.9248
            12  C8x C    25.7568  -22.0327
            13  C8x C    24.5424  -19.9308
            14  C8x C    31.8175  -21.3321
            15  C8x C    24.5424  -21.3321
            16  C1b C    30.6284  -17.8217
            17  N1c N    31.8402  -17.0969
            18  C1c C    33.0635  -17.7782
            19  C1a C    31.8182  -15.6804
            20  C1c C    34.2468  -17.0703
            21  C1a C    33.0151  -19.1793
            22  C8y C    35.4611  -17.7466
            23  O1a O    34.2252  -15.6800
            24  C8x C    35.4825  -19.1800
            25  C8x C    36.7053  -19.8618
            26  C8x C    37.9071  -19.1437
            27  C8x C    37.9557  -17.7104
            28  C8x C    36.6629  -17.0286
            29  X   Cl   37.1590  -21.3873
BOND        30
            1     5  10 2
            2     6  11 1
            3     7  12 1
            4     8  13 2
            5    10  14 1
            6    12  15 2
            7    11  14 2
            8    13  15 1
            9     1   2 1
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 2
            14    3   7 2
            15    3   8 1
            16    4   9 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 1
            23   20  22 1
            24   20  23 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   22  28 1
///
ENTRY       D01702                      Drug
NAME        Dimazole dihydrochloride (JAN);
            Asterol (TN)
FORMULA     C15H23N3OS. 2HCl
EXACT_MASS  365.1095
MOL_WEIGHT  366.3495
REMARK      ATC code: D01AE17
EFFICACY    Antifungal
DBLINKS     CAS: 136-96-9
            PubChem: 7848765
            ChEBI: 31474
            LigandBox: D01702
ATOM        22
            1   C8x C    26.9008  -15.6583
            2   C8y C    26.9008  -14.2579
            3   C8x C    28.1164  -13.5578
            4   C8x C    28.1164  -16.3584
            5   C8y C    29.3249  -15.6583
            6   C8y C    29.3191  -14.2545
            7   S2x S    30.6523  -13.8151
            8   C8y C    31.4818  -14.9474
            9   N5x N    30.6617  -16.0865
            10  N1c N    32.8821  -15.0116
            11  C1a C    33.5773  -13.7960
            12  O2a O    25.6884  -13.5573
            13  C1a C    33.5872  -16.2215
            14  C1b C    24.4750  -14.2510
            15  C1b C    23.2655  -13.5508
            16  N1c N    22.0562  -14.2510
            17  C1b C    20.8469  -13.5508
            18  C1a C    19.6375  -14.2510
            19  C1b C    22.0562  -15.6513
            20  C1a C    20.8435  -16.3515
            21  X   Cl   33.1100  -18.2700
            22  X   Cl   33.1100  -18.2700
BOND        21
            1     2   3 2
            2     3   6 1
            3     5   4 1
            4     5   6 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9   5 1
            9    10  13 1
            10   12  14 1
            11   14  15 1
            12    4   1 2
            13   15  16 1
            14    8  10 1
            15   16  17 1
            16   10  11 1
            17   17  18 1
            18    1   2 1
            19   16  19 1
            20    2  12 1
            21   19  20 1
BRACKET     1    31.3600  -19.0400   31.3600  -17.5000
            1    33.8800  -17.5000   33.8800  -19.0400
            1  2
  ORIGINAL  1   21
  REPEAT    1   22
///
ENTRY       D01703                      Drug
NAME        Ciclesonide (JAN/USAN/INN);
            Alvesco (TN);
            Omnaris (TN);
            Zetonna (TN)
FORMULA     C32H44O7
EXACT_MASS  540.3087
MOL_WEIGHT  540.6876
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2290
            ATC code: R01AD13 R03BA08
            Product: D01703<JP/US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Allergic rhinitis [DS:H01360]
            Asthma [DS:H00079]
COMMENT     Glucocorticoid, acetal derivative
            Treatment of asthma as prophylactic therapy in adults and adolescents
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 126544-47-6
            PubChem: 7848766
            ChEBI: 31397
            LigandBox: D01703
            NIKKAJI: J561.842H
ATOM        39
            1   C2x C    14.0700  -23.5900
            2   C5x C    14.0700  -24.9900
            3   C2x C    15.2600  -25.6900
            4   C2y C    16.5200  -24.9900
            5   C1z C    16.5200  -23.5900
            6   C2x C    15.2600  -22.8900
            7   C1x C    17.7100  -25.6900
            8   C1x C    18.9000  -24.9900
            9   C1y C    18.9000  -23.5900
            10  C1y C    17.7100  -22.8900
            11  C1y C    20.1600  -22.8900
            12  C1z C    20.1600  -21.4900
            13  C1x C    18.9000  -20.7900
            14  C1y C    17.7100  -21.4900
            15  C1x C    22.5400  -22.8900
            16  C1y C    22.5400  -21.4900
            17  C1z C    21.3500  -20.7900
            18  O5x O    12.8800  -25.6900
            19  C1a C    16.5200  -22.1900
            20  C1a C    20.1600  -20.0900
            21  O1a O    16.5200  -20.7900
            22  C5a C    21.3500  -19.3900
            23  O5a O    22.5400  -18.6900
            24  C1b C    20.1600  -18.6900
            25  O7a O    20.1600  -17.2900
            26  C7a C    18.9700  -16.5900
            27  C1c C    17.7800  -17.2900
            28  O6a O    18.9700  -15.1900
            29  C1a C    16.5900  -16.5900
            30  C1a C    17.7800  -18.6900
            31  O2x O    22.5400  -20.0900
            32  O2x O    23.9400  -21.1400
            33  C1y C    23.9400  -20.0900
            34  C1x C    25.1300  -17.9900
            35  C1y C    25.1300  -19.3900
            36  C1x C    26.3200  -20.0900
            37  C1x C    27.5800  -19.3900
            38  C1x C    27.5800  -17.9900
            39  C1x C    26.3200  -17.2900
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   14  21 1 #Up
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
            32   27  29 1
            33   27  30 1
            34   17  31 1
            35   16  32 1
            36   31  33 1
            37   32  33 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   34  39 1
            44   33  35 1 #Down
///
ENTRY       D01704                      Drug
NAME        Cilomilast (JAN/USAN/INN);
            Ariflo (TN)
FORMULA     C20H25NO4
EXACT_MASS  343.1784
MOL_WEIGHT  343.4168
EFFICACY    Antiasthmatic, Anti-inflammatory, Phosphodiesterase IV inhibitor
COMMENT     Treatment of asthma, COPD, arthritis, atopic dermatitis, and multiple sclerosis
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 153259-65-5
            PubChem: 7848767
            LigandBox: D01704
            NIKKAJI: J949.726I
ATOM        25
            1   C1z C    27.7200  -14.4200
            2   C1x C    28.9100  -15.1200
            3   C1x C    30.1000  -14.4200
            4   C1y C    30.1000  -13.0200
            5   C1x C    28.9100  -12.3200
            6   C1x C    27.7200  -13.0200
            7   C8x C    24.0800  -15.1200
            8   C8y C    24.0800  -16.5200
            9   C8y C    25.2700  -17.2200
            10  C8x C    26.5300  -16.5200
            11  C8y C    26.5300  -15.1200
            12  C8x C    25.2700  -14.4200
            13  C6a C    31.3600  -12.3200
            14  O6a O    32.5500  -13.0200
            15  O6a O    31.3600  -10.9200
            16  C3b C    27.7200  -15.8200
            17  N3a N    27.7200  -17.2200
            18  O2a O    25.2700  -18.6200
            19  C1y C    24.0800  -19.3200
            20  O2a O    22.8900  -17.2200
            21  C1a C    21.6300  -16.5200
            22  C1x C    24.0800  -20.7200
            23  C1x C    22.7485  -18.8874
            24  C1x C    21.9256  -20.0200
            25  C1x C    22.7485  -21.1526
BOND        27
            1     1  11 1 #Up
            2     6   1 1
            3     4  13 1 #Up
            4    13  14 1
            5     1   2 1
            6    13  15 2
            7     2   3 1
            8     1  16 1 #Down
            9     3   4 1
            10   16  17 3
            11    4   5 1
            12    9  18 1
            13    5   6 1
            14   18  19 1
            15    7   8 2
            16    8   9 1
            17    9  10 2
            18   10  11 1
            19   11  12 2
            20    8  20 1
            21   12   7 1
            22   20  21 1
            23   19  22 1
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   22  25 1
///
ENTRY       D01705                      Drug
NAME        Clemizole hydrochloride (JAN);
            Allercur (TN);
            Reactrol (TN)
FORMULA     C19H20ClN3. HCl
EXACT_MASS  361.1113
MOL_WEIGHT  362.2961
REMARK      Chemical structure group: DG02846
EFFICACY    Antiallergic, TRP channel inhibitor
TARGET      TRPC5 [HSA:7224] [KO:K04968]
DBLINKS     CAS: 1163-36-6
            PubChem: 7848768
            ChEBI: 31409
            LigandBox: D01705
ATOM        24
            1   C8x C    22.3879  -17.2784
            2   C8x C    23.5779  -17.9657
            3   C8y C    24.7955  -17.2630
            4   C8y C    24.7957  -15.8573
            5   C8x C    23.6057  -15.1700
            6   C8x C    22.3881  -15.8726
            7   N5x N    26.1324  -17.6977
            8   C8y C    26.9589  -16.5606
            9   N4y N    26.1328  -15.4231
            10  C1b C    28.3330  -16.5609
            11  N1y N    29.0350  -15.3456
            12  C1b C    26.1328  -14.0231
            13  C8y C    24.9203  -13.3231
            14  C8x C    24.9203  -11.9000
            15  C8x C    23.7079  -11.2000
            16  C8y C    22.4955  -11.9000
            17  C8x C    22.4955  -13.3231
            18  C8x C    23.7079  -14.0231
            19  X   Cl   21.2641  -11.1888
            20  C1x C    30.4350  -15.3456
            21  C1x C    30.8676  -14.0141
            22  C1x C    29.7350  -13.1912
            23  C1x C    28.6023  -14.0141
            24  X   Cl   30.8700  -17.4300
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 1
            11    8  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   11  23 1
///
ENTRY       D01706            Mixture   Drug
NAME        Migrenin (JP18);
            Migrenin (TN)
FORMULA     C8H10N4O2. C6H8O7. C11H12N2O
EXACT_MASS  574.2023
MOL_WEIGHT  574.5399
COMPONENT   Antipyrine [DR:D01776], Anhydrous caffeine [DR:D00528], Anhydrous citric acid [DR:D00037]
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
EFFICACY    Analgesic, Antipyretic
COMMENT     Pyrazolone derivative
            Antipyrine : Anhydrous caffeine : Anhydrous citric acid = 90:9:1
INTERACTION  
DBLINKS     CAS: 8066-49-7
            PubChem: 7848769
            ChEBI: 31848
            LigandBox: D01706
ATOM        41
            1   C8y C    20.5504  -16.4014
            2   C8y C    20.5504  -17.8273
            3   C8y C    21.7543  -15.6941
            4   N4y N    19.2470  -15.9687
            5   N4y N    21.7543  -18.5112
            6   N5x N    19.2470  -18.2598
            7   N4y N    22.9758  -16.4305
            8   O5x O    21.7543  -14.3147
            9   C8x C    18.4288  -17.1259
            10  C1a C    18.8144  -14.6420
            11  C8y C    22.9758  -17.7747
            12  C1a C    21.7543  -19.9431
            13  C1a C    24.1974  -15.7468
            14  O5x O    24.2265  -18.4761
            15  N4y N    13.0616  -17.6776
            16  C8y C    11.8670  -18.4120
            17  C8y C    14.3614  -18.2196
            18  N4y N    13.1782  -16.2904
            19  C8x C    10.6313  -17.7418
            20  C8x C    11.9019  -19.8108
            21  C8x C    15.2706  -17.1588
            22  C8y C    14.5422  -15.9640
            23  C1a C    12.1117  -15.3755
            24  C8x C     9.4831  -18.4293
            25  C8x C    10.7070  -20.5392
            26  C1a C    15.0725  -14.6701
            27  C8x C     9.4774  -19.8807
            28  O5x O    14.6841  -19.5762
            29  C1d C    30.2718  -17.7235
            30  C1b C    29.0580  -18.4237
            31  C1b C    31.4853  -18.4179
            32  C6a C    30.9660  -16.5099
            33  O1a O    29.5659  -16.5042
            34  C6a C    27.8503  -17.7294
            35  C6a C    31.4853  -19.8123
            36  O6a O    32.3664  -16.5099
            37  O6a O    30.2542  -15.2904
            38  O6a O    27.8444  -16.3291
            39  O6a O    26.6426  -18.4296
            40  O6a O    30.2658  -20.5068
            41  O6a O    32.6931  -20.5184
BOND        42
            1     3   8 2
            2     4   9 1
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     7  13 1
            7    11  14 2
            8     6   9 2
            9     7  11 1
            10    1   2 2
            11    1   3 1
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   16  20 2
            21   17  21 1
            22   18  22 1
            23   18  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   24  27 1
            28   21  22 2
            29   25  27 2
            30   17  28 2
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   29  33 1
            35   30  34 1
            36   31  35 1
            37   32  36 2
            38   32  37 1
            39   34  38 2
            40   34  39 1
            41   35  40 2
            42   35  41 1
///
ENTRY       D01707                      Drug
NAME        Gadopentetate dimeglumine (JAN/USP);
            Magnevist (TN)
FORMULA     C14H20N3O10. (C7H17NO5)2. Gd
EXACT_MASS  938.2603
MOL_WEIGHT  937.9999
REMARK      ATC code: V08CA01
            Chemical structure group: DG01182
            Product (DG01182): D01707<US>
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     CAS: 86050-77-3
            PubChem: 7848770
            ChEBI: 31797
            LigandBox: D01707
            NIKKAJI: J2.173.567A
ATOM        54
            1   O6a O     8.6114  -16.3485
            2   C6a C     9.8224  -15.6474
            3   C1b C    11.0333  -16.3414
            4   N1c N    12.2443  -15.6403
            5   C1b C    13.4553  -16.3342
            6   C1b C    14.6662  -15.6331
            7   N1c N    15.8772  -16.3272
            8   C1b C    17.0881  -15.6262
            9   C1b C    18.2991  -16.3201
            10  N1c N    19.5101  -15.6190
            11  C1b C    20.7210  -16.3130
            12  C6a C    21.9320  -15.6119
            13  O6a O    23.1429  -16.3060
            14  O6a O     9.8193  -14.2452
            15  O6a O    21.9289  -14.2097
            16  C1b C    15.8802  -17.7294
            17  C6a C    14.6674  -18.4330
            18  O6a O    14.6706  -19.8352 #-
            19  O6a O    13.4517  -17.7347
            20  C1b C    12.2412  -14.2381
            21  C6a C    13.4541  -13.5343
            22  O6a O    13.4508  -12.1321 #-
            23  O6a O    14.6698  -14.2328
            24  C1b C    19.5070  -14.2169
            25  C6a C    18.2911  -13.5185
            26  O6a O    18.2881  -12.1163 #-
            27  O6a O    17.0785  -14.2221
            28  Z   Gd   15.5283  -12.3999 #3+
            29  C1a C    28.4461  -15.0902
            30  N1b N    29.6578  -14.3887
            31  C1b C    30.8696  -15.0831
            32  C1c C    32.0814  -14.3815
            33  C1c C    33.2932  -15.0761
            34  C1c C    34.5050  -14.3745
            35  C1c C    35.7168  -15.0690
            36  C1b C    36.9285  -14.3674
            37  O1a O    38.1403  -15.0618
            38  O1a O    32.0783  -12.9784
            39  O1a O    33.2963  -16.4792
            40  O1a O    34.5019  -12.9714
            41  O1a O    35.7198  -16.4721
            42  C1a C    28.4461  -15.0902
            43  N1b N    29.6578  -14.3887
            44  C1b C    30.8696  -15.0831
            45  C1c C    32.0814  -14.3815
            46  C1c C    33.2932  -15.0761
            47  C1c C    34.5050  -14.3745
            48  C1c C    35.7168  -15.0690
            49  C1b C    36.9285  -14.3674
            50  O1a O    38.1403  -15.0618
            51  O1a O    35.7198  -16.4721
            52  O1a O    34.5019  -12.9714
            53  O1a O    33.2963  -16.4792
            54  O1a O    32.0783  -12.9784
BOND        50
            1    10  24 1
            2    10  11 1
            3    24  25 1
            4    25  26 1
            5    11  12 1
            6    25  27 2
            7     4   5 1
            8    12  13 1
            9     2  14 2
            10    5   6 1
            11   12  15 2
            12    1   2 1
            13    7  16 1
            14    6   7 1
            15   16  17 1
            16   17  18 1
            17    7   8 1
            18   17  19 2
            19    2   3 1
            20    4  20 1
            21    8   9 1
            22   20  21 1
            23   21  22 1
            24    9  10 1
            25   21  23 2
            26    3   4 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   32  38 1 #Down
            36   33  39 1 #Down
            37   34  40 1 #Down
            38   35  41 1 #Up
            39   42  43 1
            40   43  44 1
            41   44  45 1
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   48  49 1
            46   49  50 1
            47   45  54 1 #Down
            48   46  53 1 #Down
            49   47  52 1 #Down
            50   48  51 1 #Up
BRACKET     1    26.1100  -17.5000   26.1100  -12.1800
            1    40.0400  -12.1800   40.0400  -17.5000
            1  2
  ORIGINAL  1   29  30  31  32  33  34  35  36  37  41  40  39  38
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54
///
ENTRY       D01708                      Drug
NAME        Fluticasone propionate (JAN/USP);
            Cutivate (TN);
            Flonase (TN);
            Flovent (TN)
FORMULA     C25H31F3O5S
EXACT_MASS  500.1844
MOL_WEIGHT  500.5709
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1329 2290
            ATC code: D07AC17 R01AD08 R03BA05
            Chemical structure group: DG00420
            Product (DG00420): D01708<JP/US> D06315<JP/US>
            Product (mixture): D08699<JP/US> D10506<JP> D11656<US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Asthma [DS:H00079]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 80474-14-2
            PubChem: 7848771
            ChEBI: 31441
            LigandBox: D01708
            NIKKAJI: J457.058H
ATOM        34
            1   C2x C    19.6000  -28.4200
            2   C5x C    19.6000  -29.7500
            3   C2x C    20.7900  -30.4500
            4   C2y C    21.9100  -29.7500
            5   C1z C    21.9100  -28.4200
            6   C2x C    20.7900  -27.7200
            7   C1y C    23.1000  -30.4500
            8   C1x C    24.3600  -29.7500
            9   C1y C    24.3600  -28.4200
            10  C1z C    23.1000  -27.7200
            11  C1y C    25.4100  -27.7200
            12  C1z C    25.4100  -26.3900
            13  C1x C    24.3600  -25.6900
            14  C1y C    23.1000  -26.3900
            15  C1x C    27.7200  -27.7200
            16  C1y C    27.7200  -26.3900
            17  C1z C    26.5300  -25.6900
            18  O5x O    18.4100  -30.4500
            19  C1a C    21.9100  -27.0200
            20  X   F    23.1000  -29.0500
            21  O1a O    21.9100  -25.6900
            22  C1a C    25.4100  -24.9900
            23  O7a O    27.9300  -24.7800
            24  C1a C    29.1200  -26.3900
            25  X   F    23.1000  -31.8500
            26  C5a C    26.5300  -24.2900
            27  O5a O    27.7900  -23.5900
            28  S2a S    25.2700  -23.5900
            29  C1b C    24.0800  -24.2900
            30  X   F    22.8900  -23.5900
            31  C7a C    29.1200  -24.0800
            32  C1b C    30.3100  -24.7800
            33  C1a C    31.5000  -24.0800
            34  O6a O    29.1200  -22.6800
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   17  26 1 #Up
            30   26  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   31  32 1
            35   31  23 1
            36   32  33 1
            37   31  34 2
///
ENTRY       D01709                      Drug
NAME        Loxoprofen sodium hydrate (JP18);
            Lorfenamin (TN);
            Loxonin (TN)
FORMULA     C15H17O3. 2H2O. Na
EXACT_MASS  304.1287
MOL_WEIGHT  304.314
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      Therapeutic category: 1149 2649
            ATC code: M02AA31
            Chemical structure group: DG01251
            Product (DG01251): D01709<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            PTGS1 (COX1) [HSA:5742] [KO:K00509]
INTERACTION  
DBLINKS     CAS: 80382-23-6
            PubChem: 7848772
            ChEBI: 31786
            LigandBox: D01709
            NIKKAJI: J22.352B
ATOM        21
            1   Z   Na   36.0934  -14.4362 #+
            2   O0  O    40.3165  -16.1141
            3   C8y C    28.4875  -16.4943
            4   C8x C    29.6970  -17.1967
            5   C8x C    30.8451  -16.4964
            6   C8y C    30.8710  -15.0910
            7   C8x C    29.7023  -14.3861
            8   C8x C    28.4839  -15.0864
            9   C1c C    32.1364  -14.3908
            10  C6a C    33.3521  -15.0956
            11  C1a C    32.1390  -12.9854
            12  O6a O    34.5705  -14.3954 #-
            13  O6a O    33.3263  -16.4541
            14  C1x C    26.0590  -15.0926
            15  C1y C    26.0627  -16.5005
            16  C1b C    27.2769  -17.1974
            17  C1x C    24.7189  -14.6610
            18  C1x C    23.8943  -15.8021
            19  C5x C    24.7248  -16.9390
            20  O5x O    24.2939  -18.2767
            21  O0  O    40.3165  -16.1141
BOND        19
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   3 1
            7     6   9 1
            8     9  10 1
            9     9  11 1
            10   10  12 1
            11   10  13 2
            12   14  15 1
            13   15  16 1
            14    3  16 1
            15   14  17 1
            16   17  18 1
            17   18  19 1
            18   15  19 1
            19   19  20 2
BRACKET     1    38.2900  -17.0800   38.2900  -15.2600
            1    41.0200  -15.2600   41.0200  -17.0800
            1  2
  ORIGINAL  1    2
  REPEAT    1   21
///
ENTRY       D01710                      Drug
NAME        Roxithromycin (JP18/USAN/INN);
            Rulide (TN)
FORMULA     C41H76N2O15
EXACT_MASS  836.5246
MOL_WEIGHT  837.0465
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C13173
            Therapeutic category: 6149
            ATC code: J01FA06
            Product: D01710<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 80214-83-1
            PubChem: 7848773
            ChEBI: 32109
            PDB-CCD: ROX
            LigandBox: D01710
            NIKKAJI: J227.543K
ATOM        58
            1   C1y C    17.9872  -14.8169
            2   C1z C    17.9872  -13.4483
            3   C1y C    16.7984  -15.4957
            4   O2a O    19.9051  -15.5361
            5   C1x C    16.7984  -12.7640
            6   O1a O    19.0196  -12.4568
            7   C1a C    19.2747  -13.8833
            8   C1y C    16.7984  -16.8643
            9   C1a C    15.8237  -14.5393
            10  C1y C    21.1345  -14.8169
            11  C1y C    16.7984  -11.3896
            12  O2a O    17.5407  -18.2271
            13  C1y C    15.6210  -17.5487
            14  C1y C    21.8305  -15.9886
            15  O2x O    21.8015  -13.6225
            16  C2y C    15.6210  -10.7110
            17  C1a C    17.9872  -10.7110
            18  C1y C    18.5731  -19.3463
            19  C7x C    14.4322  -16.8643
            20  C1a C    15.6210  -18.9171
            21  C1y C    23.1934  -15.9764
            22  O1a O    21.1636  -17.1890
            23  C1y C    23.1702  -13.6803
            24  C1y C    14.4322  -11.3896
            25  N2b N    15.6210   -9.3424
            26  C1x C    18.5731  -20.7093
            27  O2x O    19.7619  -18.6621
            28  O7x O    14.4322  -15.4957
            29  O6a O    13.3710  -17.8154
            30  C1x C    23.8603  -14.7882
            31  N1c N    23.8950  -17.1484
            32  C1a C    23.8430  -12.4219
            33  C1y C    14.4322  -12.7640
            34  C1a C    13.2493  -10.7110
            35  C1z C    19.7619  -21.3993
            36  C1y C    20.9392  -19.3463
            37  C1y C    13.2493  -14.8169
            38  C1a C    24.8404  -18.5287
            39  C1a C    25.2580  -17.1311
            40  C1z C    13.2493  -13.4483
            41  O1a O    15.6210  -13.4483
            42  C1y C    20.9392  -20.7093
            43  O2a O    19.7619  -22.7274
            44  C1a C    21.2118  -22.3852
            45  C1a C    22.1280  -18.6678
            46  C1b C    12.0661  -15.4957
            47  C1a C    11.9967  -14.0167
            48  O1a O    11.9967  -12.7583
            49  O1a O    22.1280  -21.3993
            50  C1a C    20.8638  -23.6900
            51  C1a C    12.1009  -16.6206
            52  O2a O    16.8085   -8.6737
            53  C1b C    18.0201   -9.3732
            54  O2a O    19.2316   -8.6737
            55  C1b C    20.4431   -9.3732
            56  C1b C    21.6548   -8.6737
            57  O2a O    22.8663   -9.3732
            58  C1a C    24.0778   -8.6737
BOND        60
            1     3   8 1
            2     3   9 1 #Down
            3    10   4 1 #Down
            4     5  11 1
            5     8  12 1 #Down
            6     8  13 1
            7    10  14 1
            8    10  15 1
            9    11  16 1
            10   11  17 1 #Down
            11   18  12 1 #Down
            12   13  19 1
            13   13  20 1 #Up
            14   14  21 1
            15   14  22 1 #Up
            16   15  23 1
            17   16  24 1
            18   16  25 2
            19   18  26 1
            20   18  27 1
            21   19  28 1
            22   19  29 2
            23   21  30 1
            24   21  31 1 #Down
            25   23  32 1 #Down
            26   24  33 1
            27   24  34 1 #Up
            28   26  35 1
            29   27  36 1
            30   28  37 1
            31   31  38 1
            32   31  39 1
            33   33  40 1
            34   33  41 1 #Up
            35   35  42 1
            36   35  43 1 #Down
            37   35  44 1 #Up
            38   36  45 1 #Up
            39   37  46 1 #Down
            40   40  47 1 #Down
            41   40  48 1 #Up
            42   42  49 1 #Down
            43   43  50 1
            44   46  51 1
            45   23  30 1
            46   36  42 1
            47   37  40 1
            48    1   2 1
            49    1   3 1
            50    1   4 1 #Down
            51    2   5 1
            52    2   6 1 #Up
            53    2   7 1 #Down
            54   25  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
///
ENTRY       D01711                      Drug
NAME        Sodium hypochlorite (JAN/USP);
            Texant (TN)
FORMULA     OCl. Na
EXACT_MASS  73.9535
MOL_WEIGHT  74.4422
REMARK      Therapeutic category: 2611 2730
            ATC code: D08AX07
            Product: D01711<JP>
EFFICACY    Disinfectant
INTERACTION  
DBLINKS     CAS: 7681-52-9
            PubChem: 7848774
            ChEBI: 32146
            LigandBox: D01711
            NIKKAJI: J44.036A
ATOM        3
            1   Z   Na   24.8041  -18.2729 #+
            2   X   Cl   29.2727  -18.2035
            3   O1a O    27.8727  -18.2035 #-
BOND        1
            1     2   3 1
///
ENTRY       D01712                      Drug
NAME        Theophylline sodium acetate (JAN)
FORMULA     C7H8N4O2. C2H3O2. Na
EXACT_MASS  262.0678
MOL_WEIGHT  262.1978
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: R03DA04
            Chemical structure group: DG01061
            Product (DG01061): D00371<JP/US>
EFFICACY    Bronchodilator, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 8002-89-9
            PubChem: 7848775
            ChEBI: 32214
            LigandBox: D01712
            NIKKAJI: J262.907K
ATOM        18
            1   C1a C    34.7458  -19.2205
            2   C6a C    35.9575  -18.5210
            3   O6a O    37.1692  -19.2205 #-
            4   O6a O    35.9575  -17.1219
            5   C8y C    27.1410  -17.1585
            6   C8y C    27.1760  -18.6063
            7   C8y C    28.3204  -16.5104
            8   N4x N    25.7575  -16.7848
            9   N4y N    28.3204  -19.3068
            10  N5x N    25.7750  -19.0558
            11  N4y N    29.5229  -17.2111
            12  O5x O    28.3204  -15.1152
            13  C8x C    24.9401  -17.9290
            14  C8y C    29.5229  -18.6063
            15  C1a C    28.3204  -20.7022
            16  C1a C    30.7315  -16.5162
            17  O5x O    30.7315  -19.3068
            18  Z   Na   39.0064  -19.2509 #+
BOND        17
            1     2   3 1
            2     2   4 2
            3     1   2 1
            4     5   6 2
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    9  14 1
            13    9  15 1
            14   11  16 1
            15   14  17 2
            16   10  13 2
            17   11  14 1
///
ENTRY       D01713                      Drug
NAME        Epinastine hydrochloride (JAN);
            Alesion (TN);
            Elestat (TN)
FORMULA     C16H15N3. HCl
EXACT_MASS  285.1033
MOL_WEIGHT  285.7713
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1319 4490
            ATC code: R06AX24 S01GX10
            Chemical structure group: DG01116
            Product (DG01116): D01713<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 108929-04-0
            PubChem: 7848776
            ChEBI: 31533
            LigandBox: D01713
            NIKKAJI: J439.015F
ATOM        20
            1   C1y C    41.4777  -20.8394
            2   C8y C    40.6389  -21.9579
            3   C8y C    40.9884  -23.2861
            4   C1x C    42.2467  -23.8453
            5   N1y N    42.8758  -20.8394
            6   C8y C    43.4351  -23.2861
            7   C8y C    43.7846  -21.8880
            8   C8x C    39.9398  -24.2647
            9   C8x C    38.6116  -23.8453
            10  C8x C    38.2621  -22.5171
            11  C8x C    39.3107  -21.5385
            12  C8x C    45.1128  -21.4685
            13  C8x C    46.1614  -22.3773
            14  C8x C    45.8118  -23.7754
            15  C8x C    44.4836  -24.1948
            16  C1x C    40.9884  -19.5112
            17  N2x N    42.1069  -18.6723
            18  C2y C    43.2953  -19.4413
            19  N1a N    44.6235  -19.0219
            20  X   Cl   48.3983  -22.4472
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 2
            21    5  18 1
            22   18  19 1
///
ENTRY       D01714                      Drug
NAME        Iotrolan (JAN/USAN/INN);
            Isovist 300 (TN)
FORMULA     C37H48I6N6O18
EXACT_MASS  1625.7293
MOL_WEIGHT  1626.2332
REMARK      Therapeutic category: 7219
            ATC code: V08AB06
            Product: D01714<JP>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 79770-24-4
            PubChem: 7848777
            ChEBI: 31715
            LigandBox: D01714
            NIKKAJI: J24.140G
ATOM        67
            1   C5a C    32.6677  -13.1518
            2   N1b N    31.4534  -12.4527
            3   O5a O    33.8804  -12.4497
            4   C1c C    31.4517  -11.0515
            5   C1c C    30.2374  -10.3524
            6   C1b C    32.6642  -10.3494
            7   O1a O    33.8786  -11.0484
            8   C1b C    29.0249  -11.0545
            9   O1a O    30.2355   -8.9514
            10  O1a O    29.0267  -12.4558
            11  C8y C    32.7238  -14.5530
            12  C8y C    31.4367  -15.2536
            13  C8y C    31.4367  -16.6548
            14  C8y C    32.6530  -17.3554
            15  C8y C    33.8623  -16.6548
            16  C8y C    33.8623  -15.2536
            17  X   I    30.2235  -14.5523
            18  X   I    35.0762  -14.5538
            19  X   I    32.6547  -18.7566
            20  N1c N    30.2204  -17.3805
            21  C5a C    22.9526  -13.1659
            22  N1b N    24.1670  -12.4668
            23  O5a O    21.7401  -12.4638
            24  C8y C    22.9516  -14.5599
            25  C8y C    24.1689  -15.2606
            26  C8y C    24.1689  -16.6618
            27  C8y C    22.9524  -17.3623
            28  C8y C    21.7432  -16.6618
            29  C8y C    21.7432  -15.2606
            30  X   I    22.9507  -18.7636
            31  X   I    20.5291  -14.5609
            32  X   I    25.3821  -14.5594
            33  C5a C    20.5291  -17.3615
            34  N1b N    19.3213  -16.6548
            35  C1c C    18.1111  -17.3554
            36  C1c C    16.9010  -16.6548
            37  O5a O    20.5245  -18.7627
            38  O1a O    16.9010  -15.2536
            39  N1c N    25.3790  -17.3623
            40  C5a C    26.5892  -16.6689
            41  C1b C    27.7993  -17.3695
            42  C5a C    29.0094  -16.6760
            43  C1a C    25.4419  -18.7566
            44  C5a C    35.0670  -17.3482
            45  N1b N    36.2772  -16.6477
            46  C1c C    37.4872  -17.3413
            47  C1c C    38.6974  -16.6407
            48  O5a O    35.0599  -18.7495
            49  O1a O    38.7410  -15.2395
            50  C1a C    30.2284  -18.7818
            51  C1b C    18.1111  -18.7566
            52  C1b C    15.6871  -17.3547
            53  O1a O    14.4741  -16.6534
            54  C1b C    39.9121  -17.3392
            55  O1a O    41.1244  -16.6366
            56  C1b C    37.4903  -18.7425
            57  O5a O    26.5924  -15.2677
            58  O5a O    29.0139  -15.2749
            59  C1c C    24.1689  -11.0656
            60  C1c C    25.3833  -10.3665
            61  O1a O    25.3850   -8.9655
            62  C1b C    26.5958  -11.0686
            63  O1a O    26.5941  -12.4699
            64  C1b C    22.9562  -10.3635
            65  O1a O    21.7418  -11.0625
            66  O1a O    16.9115  -19.4494
            67  O1a O    38.6921  -19.4332
BOND        68
            1    25  32 1
            2    26  39 1
            3    27  28 2
            4    39  40 1
            5    28  33 1
            6    40  41 1
            7    28  29 1
            8    41  42 1
            9    33  34 1
            10   29  24 2
            11   34  35 1
            12   24  25 1
            13   35  36 1
            14   27  30 1
            15   25  26 2
            16   33  37 2
            17   29  31 1
            18   39  43 1
            19   12  17 1
            20   12  13 2
            21   42  20 1
            22   16  18 1
            23   15  44 1
            24   44  45 1
            25   14  19 1
            26   45  46 1
            27   13  14 1
            28   46  47 1
            29   13  20 1
            30   14  15 2
            31   44  48 2
            32   47  49 1
            33   15  16 1
            34   20  50 1
            35   16  11 2
            36    5   9 1
            37   35  51 1
            38    4   5 1
            39    8  10 1
            40   36  52 1
            41    1   3 2
            42   52  53 1
            43    1  11 1
            44   47  54 1
            45    4   6 1
            46   54  55 1
            47   46  56 1
            48    6   7 1
            49    2   4 1
            50   40  57 2
            51    5   8 1
            52   42  58 2
            53    1   2 1
            54   22  59 1
            55   11  12 1
            56   59  60 1
            57   24  21 1
            58   60  61 1
            59   21  22 1
            60   60  62 1
            61   21  23 2
            62   62  63 1
            63   26  27 1
            64   59  64 1
            65   36  38 1
            66   64  65 1
            67   51  66 1
            68   56  67 1
///
ENTRY       D01715                      Drug
NAME        Risarestat (INN);
            CT 112
FORMULA     C16H21NO4S
EXACT_MASS  323.1191
MOL_WEIGHT  323.4072
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 79714-31-1
            PubChem: 7848778
            ChEBI: 32101
            LigandBox: D01715
            NIKKAJI: J22.088D
ATOM        22
            1   C5x C    21.6901  -20.4728
            2   C1y C    22.1230  -19.1511
            3   S2x S    20.9949  -18.3308
            4   C5x C    19.8669  -19.1511
            5   N1x N    20.2997  -20.4728
            6   C8y C    25.7702  -18.4555
            7   C8y C    25.7702  -17.0374
            8   C8x C    24.5555  -19.1589
            9   O2a O    26.9965  -16.3342
            10  C8x C    24.5555  -16.3342
            11  C8y C    23.3293  -18.4555
            12  C1b C    28.2229  -17.0374
            13  C8x C    23.3293  -17.0374
            14  C1b C    29.4376  -16.3401
            15  C1b C    30.6640  -17.0434
            16  O2a O    26.9749  -19.1499
            17  C1b C    28.1787  -18.4539
            18  C1a C    29.3832  -19.1486
            19  C1b C    31.8662  -16.3445
            20  C1a C    33.0725  -17.0363
            21  O5x O    18.5439  -18.7233
            22  O5x O    22.5060  -21.5989
BOND        23
            1     5   1 1
            2    10  13 1
            3    12  14 1
            4    14  15 1
            5    11  13 2
            6     6  16 1
            7    16  17 1
            8     6   7 1
            9     6   8 2
            10    7   9 1
            11    7  10 2
            12    8  11 1
            13    9  12 1
            14   17  18 1
            15    1   2 1
            16   15  19 1
            17    2   3 1
            18   19  20 1
            19    2  11 1
            20    3   4 1
            21    4  21 2
            22    4   5 1
            23    1  22 2
///
ENTRY       D01716                      Drug
NAME        Fleroxacin (JAN/USAN/INN);
            Megalocin (TN);
            Megalone (TN)
  ABBR      FLE
FORMULA     C17H18F3N3O3
EXACT_MASS  369.13
MOL_WEIGHT  369.3383
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C13179
            ATC code: J01MA08
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 79660-72-3
            PubChem: 7848779
            ChEBI: 31810
            LigandBox: D01716
            NIKKAJI: J23.768J
ATOM        26
            1   C8y C    32.4934  -13.8608
            2   C8y C    32.4865  -15.2627
            3   N4y N    33.6981  -15.9735
            4   C8x C    34.9168  -15.2751
            5   C8y C    34.9239  -13.8730
            6   C8y C    33.7123  -13.1693
            7   C8y C    30.0700  -13.8608
            8   C8y C    30.0700  -15.2627
            9   C8y C    31.2879  -15.9674
            10  C8x C    31.2879  -13.1632
            11  N1y N    28.8580  -15.9645
            12  C1x C    27.6424  -15.2605
            13  C1x C    26.4345  -15.9657
            14  N1y N    26.4353  -17.3678
            15  C1x C    27.6439  -18.0648
            16  C1x C    28.8586  -17.3665
            17  O5x O    33.7426  -11.7672
            18  C6a C    36.1357  -13.1814
            19  O6a O    37.3471  -13.8851
            20  O6a O    36.1426  -11.7793
            21  X   F    28.8510  -13.1632
            22  X   F    31.2745  -17.3695
            23  C1a C    25.2155  -18.0529
            24  C1b C    33.6843  -17.3624
            25  C1b C    34.8780  -18.0676
            26  X   F    36.0868  -17.3855
BOND        28
            1     1   2 2
            2     2   3 1
            3    11  12 1
            4    12  13 1
            5    13  14 1
            6    14  15 1
            7    15  16 1
            8    16  11 1
            9     8  11 1
            10    3   4 1
            11    6  17 2
            12    7   8 1
            13    5  18 1
            14    8   9 2
            15   18  19 1
            16    9   2 1
            17   18  20 2
            18    1  10 1
            19    7  21 1
            20   10   7 2
            21    9  22 1
            22    4   5 2
            23   14  23 1
            24    5   6 1
            25    3  24 1
            26    6   1 1
            27   24  25 1
            28   25  26 1
///
ENTRY       D01717                      Drug
NAME        Levocabastine hydrochloride (JAN/USP);
            Livostin (TN)
FORMULA     C26H29FN2O2. HCl
EXACT_MASS  456.198
MOL_WEIGHT  456.98
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1319 1329
            ATC code: R01AC02 S01GX02
            Chemical structure group: DG01035
            Product (DG01035): D01717<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 79547-78-7
            PubChem: 7848780
            ChEBI: 31777
            LigandBox: D01717
            NIKKAJI: J1.640.239G
ATOM        32
            1   C8y C    21.0420  -18.8054
            2   C8x C    19.6403  -18.8054
            3   C8x C    18.9359  -20.0202
            4   C8y C    19.6403  -21.2280
            5   C8x C    21.0420  -21.2280
            6   C8x C    21.7394  -20.0202
            7   C8y C    30.4521  -18.8733
            8   C8x C    29.7479  -20.0846
            9   C8x C    30.4388  -21.2968
            10  C8x C    31.8410  -21.3045
            11  C8x C    32.5525  -20.1001
            12  C8x C    31.8545  -18.8810
            13  C1z C    22.2604  -18.1081
            14  C1x C    22.9507  -19.3662
            15  C1x C    24.3461  -19.3941
            16  C1y C    25.0511  -18.1169
            17  C1x C    24.3538  -16.8353
            18  C1x C    22.9585  -16.9009
            19  N1y N    26.4481  -18.1160
            20  C1x C    27.1415  -19.3332
            21  C1x C    28.5431  -19.3375
            22  C1z C    29.2514  -18.1717
            23  C1y C    28.5509  -16.8378
            24  C1x C    27.1491  -16.9034
            25  C6a C    30.4521  -17.4644
            26  C3b C    21.0420  -17.4107
            27  O6a O    31.1495  -16.2458
            28  O6a O    31.8046  -17.8236
            29  X   F    18.9289  -22.4329
            30  N3a N    19.8233  -16.7064
            31  C1a C    29.2354  -15.6437
            32  X   Cl   25.2751  -21.9960
BOND        34
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  18 1
            6    18  13 1
            7     5   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  19 1
            19   16  19 1 #Up
            20   12   7 1
            21   22  25 1 #Down
            22    6   1 1
            23   13  26 1 #Up
            24   13   1 1 #Down
            25   22   7 1 #Up
            26    1   2 2
            27   25  27 2
            28    2   3 1
            29   25  28 1
            30    3   4 2
            31    4  29 1
            32    4   5 1
            33   26  30 3
            34   23  31 1 #Up
///
ENTRY       D01718                      Drug
NAME        Mofezolac (JAN/INN);
            Mofezolac (TN)
FORMULA     C19H17NO5
EXACT_MASS  339.1107
MOL_WEIGHT  339.342
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 78967-07-4
            PubChem: 7848781
            ChEBI: 31860
            PDB-CCD: 63X
            LigandBox: D01718
            NIKKAJI: J343.412E
ATOM        25
            1   O2x O    28.2631  -17.3226
            2   C8y C    27.4217  -16.2008
            3   C8y C    26.1129  -16.6215
            4   C8y C    26.1129  -18.0238
            5   N5x N    27.4217  -18.4445
            6   C8y C    22.4668  -14.5180
            7   C8x C    22.4668  -15.9203
            8   C8x C    23.6821  -16.6215
            9   C8y C    24.8975  -15.9203
            10  C8x C    24.8975  -14.5180
            11  C8x C    23.6821  -13.8168
            12  O2a O    21.2514  -13.8168
            13  C1a C    20.0361  -14.5180
            14  C8x C    22.4668  -18.7250
            15  C8y C    22.4668  -20.1273
            16  C8x C    23.6821  -20.8285
            17  C8x C    24.8975  -20.1273
            18  C8y C    24.8975  -18.7250
            19  C8x C    23.6821  -18.0238
            20  O2a O    21.2514  -20.8285
            21  C1a C    20.0361  -20.1273
            22  C1b C    27.8470  -14.8644
            23  C6a C    29.2164  -14.5647
            24  O6a O    30.1525  -15.5920
            25  O6a O    29.6400  -13.2338
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    9   3 1
            13    6  12 1
            14   12  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18   4 1
            22   15  20 1
            23   20  21 1
            24    2  22 1
            25   22  23 1
            26   23  24 2
            27   23  25 1
///
ENTRY       D01719                      Drug
NAME        Iomeprol (JAN/USAN/INN);
            Iomeron 300 (TN)
FORMULA     C17H22I3N3O8
EXACT_MASS  776.8541
MOL_WEIGHT  777.0853
REMARK      Therapeutic category: 7219
            ATC code: V08AB10
            Product: D01719<JP>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 78649-41-9
            PubChem: 7848782
            ChEBI: 31710
            LigandBox: D01719
            NIKKAJI: J277.762B
ATOM        31
            1   C5a C    31.5426  -11.6151
            2   N1b N    32.7582  -10.9125
            3   O5a O    30.3291  -10.9094
            4   C1b C    33.9645  -11.6151
            5   C1c C    35.1687  -10.9110
            6   C1b C    36.3799  -11.6151
            7   O1a O    37.5913  -10.9110
            8   O1a O    35.1687   -9.5095
            9   C8y C    31.5416  -13.0095
            10  C8y C    32.7601  -13.7067
            11  C8y C    32.7601  -15.1082
            12  C8y C    31.5425  -15.8123
            13  C8y C    30.3321  -15.1082
            14  C8y C    30.3321  -13.7067
            15  X   I    31.5408  -17.2138
            16  X   I    29.1169  -13.0105
            17  X   I    33.9745  -13.0090
            18  C5a C    29.1169  -15.8114
            19  N1b N    27.9078  -15.1012
            20  C1b C    26.6966  -15.8053
            21  C1c C    25.4923  -15.1012
            22  C1b C    24.2810  -15.8053
            23  O1a O    23.0697  -15.1012
            24  O5a O    29.1123  -17.2129
            25  O1a O    25.4923  -13.6997
            26  N1c N    33.9714  -15.8123
            27  C1a C    35.1757  -15.1153
            28  C5a C    33.9643  -17.2068
            29  O5a O    32.7462  -17.8979
            30  C1b C    35.1684  -17.9101
            31  O1a O    36.3586  -17.2307
BOND        31
            1     6   7 1
            2     5   8 1
            3     9   1 1
            4     1   2 1
            5     1   3 2
            6     2   4 1
            7     4   5 1
            8    11  12 1
            9    21  25 1
            10   10  17 1
            11   11  26 1
            12   12  13 2
            13   26  27 1
            14   13  18 1
            15   13  14 1
            16   18  19 1
            17   14   9 2
            18   19  20 1
            19    9  10 1
            20   20  21 1
            21   21  22 1
            22   12  15 1
            23   22  23 1
            24   10  11 2
            25   18  24 2
            26   14  16 1
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30    5   6 1
            31   30  31 1
///
ENTRY       D01720                      Drug
NAME        Amorolfine hydrochloride (JAN);
            Pekiron (TN)
FORMULA     C21H35NO. HCl
EXACT_MASS  353.2485
MOL_WEIGHT  353.9696
REMARK      Therapeutic category: 2659
            ATC code: D01AE16
            Chemical structure group: DG00376
            Product (DG00376): D01720<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Morpholine derivative
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 78613-38-4
            PubChem: 7848783
            ChEBI: 59649 599440
            LigandBox: D01720
            NIKKAJI: J578.630D
ATOM        24
            1   C8y C    17.0998  -17.3199
            2   C8x C    17.0998  -18.7218
            3   C8x C    18.3179  -19.4261
            4   C8y C    19.5288  -18.7218
            5   C8x C    19.5288  -17.3199
            6   C8x C    18.3179  -16.6224
            7   C1b C    20.7349  -19.4192
            8   C1c C    21.9395  -18.7147
            9   C1b C    23.1512  -19.4121
            10  N1y N    24.3630  -18.7076
            11  C1x C    25.5745  -19.4050
            12  C1y C    26.7863  -18.7006
            13  C1a C    21.9365  -17.3127
            14  C1x C    24.3599  -17.3057
            15  C1y C    25.5733  -16.6057
            16  O2x O    26.7899  -17.3003
            17  C1d C    15.8812  -16.6224
            18  C1b C    15.8793  -15.2204
            19  C1a C    14.6670  -17.3214
            20  C1a C    16.8733  -15.6277
            21  C1a C    14.6633  -14.5176
            22  C1a C    25.5702  -15.2033
            23  C1a C    27.9767  -19.3880
            24  X   Cl   29.9321  -17.1918
BOND        24
            1     4   5 1
            2    11  12 1
            3     5   6 2
            4     6   1 1
            5     8  13 1
            6    10  14 1
            7     4   7 1
            8    14  15 1
            9    12  16 1
            10    7   8 1
            11   15  16 1
            12    1   2 2
            13    1  17 1
            14    8   9 1
            15   17  18 1
            16    2   3 1
            17   17  19 1
            18    9  10 1
            19   17  20 1
            20    3   4 2
            21   18  21 1
            22   10  11 1
            23   15  22 1 #Down
            24   12  23 1 #Down
///
ENTRY       D01721                      Drug
NAME        Pentaerythritol tetranitrate (JAN);
            Pentaerithrityl tetranitrate (INN);
            Pentritol tempules (TN)
FORMULA     C5H8N4O12
EXACT_MASS  316.0139
MOL_WEIGHT  316.1366
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
            Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AD14 C01DA05
EFFICACY    Vasodilator
COMMENT     Organic nitrate
INTERACTION  
DBLINKS     CAS: 78-11-5
            PubChem: 7848784
            ChEBI: 25879
            LigandBox: D01721
            NIKKAJI: J1.951H
ATOM        21
            1   C1d C    24.5870  -19.2183
            2   C1b C    23.1870  -19.2183
            3   C1b C    25.9870  -19.2183
            4   C1b C    24.5799  -17.8183
            5   C1b C    24.5799  -20.6183
            6   O2a O    25.7888  -17.1122
            7   O2a O    26.6870  -20.4308
            8   O2a O    23.3640  -21.3122
            9   O2a O    22.4870  -18.0058
            10  N2b N    25.7817  -15.7122 #+
            11  N2b N    28.0870  -20.4308 #+
            12  N2b N    23.3569  -22.7122 #+
            13  N2b N    21.0870  -18.0058 #+
            14  O3a O    27.2006  -14.8660 #-
            15  O3a O    24.5658  -15.0183
            16  O3a O    20.3870  -16.7935 #-
            17  O3a O    20.3870  -19.2183
            18  O3a O    28.7870  -21.6431 #-
            19  O3a O    28.7870  -19.2183
            20  O3a O    22.1410  -23.4061 #-
            21  O3a O    24.5658  -23.4183
BOND        20
            1     7  11 1
            2     4   6 1
            3     8  12 1
            4     1   2 1
            5     9  13 1
            6     3   7 1
            7    10  14 1
            8     1   4 1
            9    10  15 2
            10    5   8 1
            11   13  16 1
            12   13  17 2
            13    2   9 1
            14   11  18 1
            15    1   5 1
            16   11  19 2
            17    6  10 1
            18   12  20 1
            19    1   3 1
            20   12  21 2
///
ENTRY       D01722                      Drug
NAME        Romurtide (JAN/INN);
            Nopia (TN)
FORMULA     C43H78N6O13
EXACT_MASS  886.5627
MOL_WEIGHT  887.1118
EFFICACY    Antileukopenic, Immunomodulator
DBLINKS     CAS: 78113-36-7
            PubChem: 7848785
            ChEBI: 32106
            LigandBox: D01722
            NIKKAJI: J359.236G
ATOM        62
            1   C1y C    53.0600  -22.6100
            2   C1y C    53.0600  -24.0100
            3   C1y C    54.2724  -24.7100
            4   C1y C    55.4849  -24.0100
            5   C1y C    55.4849  -22.6100
            6   O2x O    54.2724  -21.9100
            7   O2a O    54.2724  -26.1098
            8   C1c C    55.4680  -26.8002
            9   C1a C    56.6552  -26.1148
            10  C5a C    55.4682  -28.2097
            11  N1b N    56.6595  -28.8976
            12  O5a O    54.2347  -28.9222
            13  C1c C    57.8424  -28.2100
            14  C5a C    59.0549  -28.9100
            15  N1b N    60.2673  -28.2100
            16  C1c C    61.4797  -28.9100
            17  C1b C    62.6922  -28.2100
            18  C1b C    63.9046  -28.9100
            19  C5a C    65.1170  -28.2100
            20  N1b N    66.3295  -28.9100
            21  O5a O    59.0549  -30.3098
            22  C1a C    57.8403  -26.8101
            23  C5a C    61.4797  -30.3099
            24  O5a O    60.2525  -31.0185
            25  N1a N    62.6773  -31.0014
            26  O5a O    65.1170  -26.8101
            27  C1c C    67.7295  -28.9100
            28  C1b C    68.4367  -30.1356
            29  C6a C    68.4369  -27.6845
            30  O6a O    69.8596  -27.6849
            31  O6a O    67.7277  -26.4568
            32  C1b C    68.4367  -31.5356
            33  O5a O    67.2274  -32.2339
            34  C5a C    67.2275  -33.6339
            35  N1b N    68.4400  -34.3338
            36  C1b C    69.6493  -33.6355
            37  C1b C    69.6492  -32.2355
            38  C1b C    65.9876  -34.3000
            39  C1b C    64.7751  -33.6000
            40  C1b C    63.5627  -34.3000
            41  C1b C    62.3503  -33.6000
            42  C1b C    61.1378  -34.3000
            43  C1b C    59.9254  -33.6000
            44  C1b C    58.7130  -34.3000
            45  C1b C    57.5005  -33.6000
            46  C1b C    56.2881  -34.3000
            47  C1b C    55.0756  -33.6000
            48  C1b C    53.8632  -34.3000
            49  C1b C    52.6508  -33.6000
            50  C1b C    51.4383  -34.3000
            51  C1b C    50.2259  -33.6000
            52  C1b C    49.0135  -34.3000
            53  C1b C    47.8010  -33.6000
            54  C1a C    46.5886  -34.3000
            55  N1b N    56.7160  -24.7210
            56  C5a C    57.9212  -24.0253
            57  O5a O    59.1035  -24.7081
            58  C1a C    57.9216  -22.6104
            59  O1a O    56.7160  -21.8990
            60  C1b C    51.8476  -21.9100
            61  O1a O    50.6521  -22.6004
            62  O1a O    51.8476  -24.7100
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Up
            8     7   8 1
            9     8   9 1 #Down
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  21 2
            22   13  22 1 #Up
            23   16  23 1 #Down
            24   23  24 2
            25   23  25 1
            26   19  26 2
            27   20  27 1
            28   27  28 1 #Down
            29   27  29 1
            30   29  30 2
            31   29  31 1
            32   28  32 1
            33   33  34 2
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   32  37 1
            38   34  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55    4  55 1 #Down
            56   55  56 1
            57   56  57 2
            58   56  58 1
            59    5  59 1 #Up
            60    1  60 1 #Up
            61   60  61 1
            62    2  62 1
///
ENTRY       D01723                      Drug
NAME        Calcium bromide (JAN);
            Brocal (TN)
FORMULA     CaBr2
EXACT_MASS  197.7993
MOL_WEIGHT  199.886
REMARK      Same as: C13189
            Product (mixture): D04022<JP> D08769<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Bromides
DBLINKS     CAS: 7789-41-5
            PubChem: 7848786
            ChEBI: 31338
            NIKKAJI: J43.725E
ATOM        3
            1   X   Br   22.7907  -15.1272
            2   Z   Ca   24.4002  -15.1461
            3   X   Br   26.2206  -15.1525
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D01724                      Drug
NAME        Alum, potassium (USP);
            Aluminum potassium sulfate hydrate (JP18);
            Aluminum potassium sulfate (TN)
FORMULA     2SO4. 12H2O. K. Al
EXACT_MASS  473.9755
MOL_WEIGHT  474.3884
REMARK      Therapeutic category: 2649
            ATC code: S01XA07
            Chemical structure group: DG01150
            Product (DG01150): D01724<JP>
            Product (mixture): D04684<JP>
EFFICACY    Astringent
DBLINKS     CAS: 7784-24-9
            PubChem: 7848787
            LigandBox: D01724
            NIKKAJI: J2.635.043C
ATOM        24
            1   S4a S    24.0161  -13.6974
            2   O1d O    24.0090  -12.2975
            3   O1d O    24.0090  -15.0972
            4   O1d O    25.4160  -13.6974 #-
            5   O1d O    22.6163  -13.6974 #-
            6   Z   Al   19.5500  -12.9418 #3+
            7   Z   K    19.6208  -14.9568 #+
            8   O0  O    30.1700  -13.7900
            9   S4a S    24.0161  -13.6974
            10  O1d O    24.0090  -12.2975
            11  O1d O    24.0090  -15.0972
            12  O1d O    25.4160  -13.6974 #-
            13  O1d O    22.6163  -13.6974 #-
            14  O0  O    30.1700  -13.7900
            15  O0  O    30.1700  -13.7900
            16  O0  O    30.1700  -13.7900
            17  O0  O    30.1700  -13.7900
            18  O0  O    30.1700  -13.7900
            19  O0  O    30.1700  -13.7900
            20  O0  O    30.1700  -13.7900
            21  O0  O    30.1700  -13.7900
            22  O0  O    30.1700  -13.7900
            23  O0  O    30.1700  -13.7900
            24  O0  O    30.1700  -13.7900
BOND        8
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     9  10 2
            6     9  11 2
            7     9  12 1
            8     9  13 1
BRACKET     1    21.9800  -15.8200   21.9800  -11.6200
            1    26.2500  -11.6200   26.2500  -15.8200
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1    9  10  11  12  13
            2    27.9300  -14.7700   27.9300  -12.8800
            2    30.8700  -12.8800   30.8700  -14.7700
            2  12
  ORIGINAL  2    8
  REPEAT    2   14  15  16  17  18  19  20  21  22  23  24
///
ENTRY       D01725                      Drug
NAME        Ferrous sulfate (USP);
            Ferrous sulfate hydrate (JP18);
            Tetucur-S (TN)
FORMULA     SO4. 7H2O. Fe
EXACT_MASS  277.9606
MOL_WEIGHT  278.0146
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AA07 B03AD03
            Chemical structure group: DG00174
            Product (DG00174): D04172<JP>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 7782-63-0
            PubChem: 7848788
            ChEBI: 75836
            LigandBox: D01725
            NIKKAJI: J99.098A
ATOM        13
            1   S4a S    21.9156  -16.5614
            2   O1d O    21.8851  -15.1616
            3   O1d O    21.8851  -17.9612
            4   O1d O    23.3622  -16.5614 #-
            5   O1d O    20.5625  -16.5614 #-
            6   Z   Fe   25.0851  -16.5684 #2+
            7   O0  O    30.1776  -16.4504
            8   O0  O    30.1776  -16.4504
            9   O0  O    30.1776  -16.4504
            10  O0  O    30.1776  -16.4504
            11  O0  O    30.1776  -16.4504
            12  O0  O    30.1776  -16.4504
            13  O0  O    30.1776  -16.4504
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    27.8600  -17.4300   27.8600  -15.6800
            1    30.9400  -15.6800   30.9400  -17.4300
            1  7
  ORIGINAL  1    7
  REPEAT    1    8   9  10  11  12  13
///
ENTRY       D01726                      Drug
NAME        Potassium sulfate (JP18/USAN)
FORMULA     SO4. 2K
EXACT_MASS  173.8791
MOL_WEIGHT  174.2592
REMARK      Same as: C13192
            Product (mixture): D04408<JP> D11985<JP>
EFFICACY    Oral bowel cleansing solution
COMMENT     Conponent of Artificial carsbad salt (TN)
DBLINKS     CAS: 7778-80-5
            PubChem: 7848789
            ChEBI: 32036
            LigandBox: D01726
            NIKKAJI: J43.949E
ATOM        7
            1   S4a S    21.9118  -18.2678
            2   O1d O    21.8814  -16.8681
            3   O1d O    21.8814  -19.6675
            4   O1d O    23.3583  -18.2678 #-
            5   O1d O    20.5588  -18.2678 #-
            6   Z   K    18.4310  -18.2651 #+
            7   Z   K    25.4090  -18.3489 #+
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D01727                      Drug
NAME        Chlorinated lime (JP18);
            Calcium hypochlorite
FORMULA     2OCl. Ca
EXACT_MASS  141.8901
MOL_WEIGHT  142.9828
EFFICACY    Disinfectant
DBLINKS     CAS: 7778-54-3
            PubChem: 7848790
            ChEBI: 31342
            LigandBox: D01727
            NIKKAJI: J148.074J
ATOM        5
            1   X   Cl   27.9653  -16.7088
            2   O1a O    29.3653  -16.7088 #-
            3   Z   Ca   24.7185  -16.8395 #2+
            4   X   Cl   27.9653  -16.7088
            5   O1a O    29.3653  -16.7088 #-
BOND        2
            1     1   2 1
            2     4   5 1
BRACKET     1    27.3700  -17.5000   27.3700  -16.0300
            1    30.1000  -16.0300   30.1000  -17.5000
            1  2
  ORIGINAL  1    1   2
  REPEAT    1    4   5
///
ENTRY       D01728            Crude     Drug
NAME        Gypsum (JP18);
            Gypsum fibrosum (TN)
COMPONENT   Calcium sulfate [CPD:C13194], Silicon dioxide [DR:D06521], Magnesium oxide [CPD:C12567], Ferric oxide [DR:D04168], Alumina
REMARK      Therapeutic category: 5100
            Product: D01728<JP>
EFFICACY    Anti-inflammatory, Antipyretic, Sedative, Pharmaceutic aid (tablet and capsule diluent)
COMMENT     Natural calcium sulfate
            Major component: Calcium sulfate [CPD:C13194]
DBLINKS     PubChem: 7848791
///
ENTRY       D01729                      Drug
NAME        3-Iodobenzylguanidine (123I) (JAN);
            m-Iodobenzylguanidine-123I;
            MyoMIBG-I 123 (TN)
FORMULA     C8H10IN3
EXACT_MASS  270.9931
MOL_WEIGHT  275.0896
REMARK      Therapeutic category: 4300
            ATC code: V09IX01
            Chemical structure group: DG01193
            Product (DG01193): D01729<JP> D04559<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 76924-93-1
            PubChem: 7848792
            ChEBI: 135134 32348
            LigandBox: D01729
            NIKKAJI: J397.920B
ATOM        12
            1   C8x C    23.6600  -15.8900
            2   C8x C    22.4700  -15.1900
            3   C8y C    23.6600  -17.2900
            4   C8x C    21.2800  -15.8900
            5   C8x C    22.4700  -17.9200
            6   C8y C    21.2800  -17.2200
            7   X   I    19.7400  -18.2700
            8   C1b C    24.8500  -17.9900
            9   N1b N    25.9700  -17.2900
            10  C2c C    27.1600  -17.9900
            11  N1a N    28.3500  -17.2900
            12  N2a N    27.1600  -19.3200
BOND        12
            1     4   6 2
            2     5   6 1
            3     6   7 1
            4     3   8 1
            5     1   2 2
            6     8   9 1
            7     1   3 1
            8     9  10 1
            9     2   4 1
            10   10  11 1
            11    3   5 2
            12   10  12 2
///
ENTRY       D01730                      Drug
NAME        Silver nitrate (JP18/USP);
            Silver nitrate (TN)
FORMULA     Ag. NO3
EXACT_MASS  168.8929
MOL_WEIGHT  169.8731
REMARK      Therapeutic category: 1319
            ATC code: D08AL01 S01AX02
            Chemical structure group: DG00429
            Product (DG00429): D01730<JP>
EFFICACY    Disinfectant, Emollient
COMMENT     Silver compound
DBLINKS     CAS: 7761-88-8
            PubChem: 7848793
            ChEBI: 32130
            LigandBox: D01730
            NIKKAJI: J3.110K
ATOM        5
            1   O3a O    25.9140  -18.2037 #-
            2   N2b N    24.7023  -17.5069 #+
            3   O3a O    23.3530  -18.2079 #-
            4   O3a O    24.6887  -16.1025
            5   Z   Ag   21.0556  -18.1075 #+
BOND        3
            1     2   3 1
            2     2   4 2
            3     1   2 1
///
ENTRY       D01731                      Drug
NAME        Potassium bromide (JP18/USP);
            Potassium bromide (TN)
FORMULA     Br. K
EXACT_MASS  117.882
MOL_WEIGHT  119.0023
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
REMARK      Same as: C13198
            Therapeutic category: 1126 1139
            Product: D01731<JP>
EFFICACY    Anticonvulsant, Sedative-hypnotic
COMMENT     Bromides
INTERACTION  
DBLINKS     CAS: 7758-02-3
            PubChem: 7848794
            ChEBI: 32030
            NIKKAJI: J43.930D
ATOM        2
            1   X   Br   23.9350  -16.1975 #-
            2   Z   K    22.4617  -16.1600 #+
BOND        0
///
ENTRY       D01732                      Drug
NAME        Anhydous sodium sulfate (JP18);
            Sodium sulfate, dried (JAN);
            Sodium sulfate, dried (TN)
FORMULA     SO4. 2Na
EXACT_MASS  141.9313
MOL_WEIGHT  142.0421
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Same as: C13199
            ATC code: A06AD13 A12CA02
            Chemical structure group: DG00075
            Product (mixture): D04408<JP> D08816<JP> D11552<US> D11985<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     CAS: 7757-82-6
            PubChem: 7848795
            ChEBI: 32149
            LigandBox: D01732
            NIKKAJI: J44.043D
ATOM        7
            1   S4a S    28.1661  -18.1450
            2   O1d O    28.1590  -16.7450
            3   O1d O    28.1590  -19.5450
            4   O1d O    29.5661  -18.1450 #-
            5   O1d O    26.7661  -18.1450 #-
            6   Z   Na   24.4201  -18.1358 #+
            7   Z   Na   31.6301  -18.2284 #+
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D01733                      Drug
NAME        Anecortave acetate (JAN/USAN)
FORMULA     C23H30O5
EXACT_MASS  386.2093
MOL_WEIGHT  386.4813
REMARK      ATC code: S01LA02
EFFICACY    Angiogenesis inhibitor
COMMENT     corticosteroid
            Treatment of diseases involving neovascularization of the eye (angiostatic steroid)
DBLINKS     CAS: 7753-60-8
            PubChem: 7848796
            ChEBI: 177649 31215
            LigandBox: D01733
            NIKKAJI: J195.929H
ATOM        28
            1   C2y C    19.4531  -18.6901
            2   C1y C    20.6463  -19.3701
            3   C1z C    18.2785  -19.3825
            4   C2x C    19.4408  -17.3115
            5   C1y C    21.8332  -18.6778
            6   C1x C    20.6682  -20.7390
            7   C2y C    18.2785  -20.7425
            8   C1x C    17.0979  -18.7085
            9   C1a C    18.1983  -18.0347
            10  C1x C    20.6339  -16.6191
            11  C1z C    21.8393  -17.2991
            12  C1x C    24.2194  -18.6839
            13  C1x C    19.4655  -21.4225
            14  C2x C    17.0979  -21.4286
            15  C1x C    15.9356  -19.3825
            16  C1z C    23.0324  -16.6128
            17  C1a C    21.7962  -15.8341
            18  C1x C    24.2255  -17.3054
            19  C5x C    15.9356  -20.7425
            20  C5a C    23.0387  -14.8452
            21  O5x O    14.7672  -21.4101
            22  C1b C    24.2070  -14.1838
            23  O5a O    21.8764  -14.1715
            24  O1a O    24.2146  -15.9146
            25  O7a O    25.3641  -14.8650
            26  C7a C    26.5324  -14.2036
            27  C1a C    27.6893  -14.8849
            28  O6a O    26.5437  -12.8612
BOND        31
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     6  13 1
            7     7  14 2
            8     8  15 1
            9    11  16 1
            10   11  17 1 #Up
            11   12  18 1
            12   14  19 1
            13   16  20 1 #Up
            14   19  21 2
            15   20  22 1
            16   20  23 2
            17    7  13 1
            18   10  11 1
            19   15  19 1
            20   16  18 1
            21   16  24 1 #Down
            22    1   2 1
            23   22  25 1
            24    1   3 1
            25   25  26 1
            26    1   4 2
            27   26  27 1
            28    2   5 1
            29   26  28 2
            30    2   6 1
            31    3   7 1
///
ENTRY       D01734                      Drug
NAME        Sorivudine (JAN/USAN/INN);
            Bravavir (TN)
FORMULA     C11H13BrN2O6
EXACT_MASS  347.9957
MOL_WEIGHT  349.1347
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Thymidine derivative
            Zidovudine type
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 77181-69-2
            PubChem: 7848797
            ChEBI: 32152
            LigandBox: D01734
            NIKKAJI: J242.999C
ATOM        20
            1   N4y N    25.5500  -16.3800
            2   C8y C    26.7400  -15.6800
            3   C8x C    24.2900  -15.6800
            4   N4x N    26.7400  -14.2800
            5   O5x O    27.9300  -16.3800
            6   C8y C    24.2900  -14.2800
            7   C8y C    25.5500  -13.5800
            8   O5x O    25.5500  -12.1800
            9   C1y C    23.9400  -17.2900
            10  C1y C    21.7000  -17.2900
            11  C1y C    22.1200  -18.6200
            12  C1y C    23.5200  -18.6200
            13  O2x O    22.8200  -16.4500
            14  O1a O    24.3476  -19.7492
            15  C1b C    20.3670  -16.8620
            16  O1a O    21.2924  -19.7492
            17  O1a O    19.3275  -17.8045
            18  C2b C    23.0834  -13.5700
            19  C2b C    21.8737  -14.2553
            20  X   Br   20.6534  -13.5370
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     7   8 2
            8     6   7 1
            9     9   1 1 #Up
            10   10  11 1
            11   11  12 1
            12   12   9 1
            13    9  13 1
            14   10  13 1
            15   12  14 1 #Up
            16   10  15 1 #Up
            17   11  16 1 #Down
            18   15  17 1
            19    6  18 1
            20   18  19 2
            21   19  20 1
///
ENTRY       D01735                      Drug
NAME        Tocopherol acetate (JP18);
            Vectan (TN)
FORMULA     C31H52O3
EXACT_MASS  472.3916
MOL_WEIGHT  472.7428
REMARK      Same as: C13202
            Therapeutic category: 3150
            ATC code: A11HA03
            Chemical structure group: DG00129
            Product (DG00129): D01530<JP> D01735<JP>
            Product (mixture): D04702<JP> D08830<JP>
EFFICACY    Supplement (vitamin E)
DBLINKS     CAS: 7695-91-2
            PubChem: 7848798
            ChEBI: 182695 32321
            LigandBox: D01735
            NIKKAJI: J24.809F
ATOM        34
            1   C8y C    11.2169  -13.9277
            2   C8y C    11.2169  -12.5630
            3   O2x O    12.4531  -14.6498
            4   C8y C    10.0481  -14.6498
            5   C1x C    12.4531  -11.8470
            6   C8y C    10.0481  -11.8470
            7   C1z C    13.6278  -13.9277
            8   C8y C     8.8120  -13.9277
            9   C1a C    10.0481  -16.0387
            10  C1x C    13.6278  -12.5630
            11  C8y C     8.8120  -12.5630
            12  C1a C    10.0481  -10.4580
            13  C1b C    14.8763  -14.6498
            14  C1a C    13.6278  -15.2984
            15  C1a C     7.5820  -14.6498
            16  O7a O     7.5820  -11.8470
            17  C1b C    16.0633  -14.0132
            18  C1b C    17.2810  -14.7230
            19  C1c C    18.5172  -14.0867
            20  C1b C    19.7226  -14.8088
            21  C1a C    18.5599  -12.7343
            22  C1b C    20.9466  -14.0867
            23  C1b C    22.1276  -14.8088
            24  C1c C    23.3635  -14.1234
            25  C1b C    24.5568  -14.8760
            26  C1a C    23.3635  -12.7772
            27  C1b C    25.7684  -14.1969
            28  C1b C    26.9494  -14.9435
            29  C1c C    28.1733  -14.1969
            30  C1a C    28.1733  -12.8507
            31  C1a C    29.3665  -14.9435
            32  C7a C     6.3116  -12.5746
            33  C1a C     5.0463  -11.8379
            34  O6a O     6.3063  -14.0384
BOND        35
            1     1   4 2
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     6  12 1
            10    7  13 1 #Up
            11    7  14 1
            12    8  15 1
            13   11  16 1
            14   13  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Down
            19   20  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   24  26 1 #Down
            24   25  27 1
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   29  31 1
            29    7  10 1
            30    8  11 2
            31   16  32 1
            32    1   2 1
            33   32  33 1
            34    1   3 1
            35   32  34 2
///
ENTRY       D01736                      Drug
NAME        Cefbuperazone sodium (JP18);
            Keiperazon (TN)
FORMULA     C22H28N9O9S2. Na
EXACT_MASS  649.1349
MOL_WEIGHT  649.6324
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC13
            Chemical structure group: DG00568
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 76648-01-6
            PubChem: 7848799
            ChEBI: 31365
            LigandBox: D01736
            NIKKAJI: J23.598I
ATOM        43
            1   C1y C    29.6656  -15.4841
            2   N1y N    29.6656  -16.8577
            3   C2y C    30.8552  -17.5443
            4   C2y C    32.0448  -16.8577
            5   C1x C    32.0448  -15.4841
            6   S2x S    30.8552  -14.7973
            7   C1z C    28.2919  -15.4841
            8   C5x C    28.2919  -16.8577
            9   N1b N    27.1025  -14.7973
            10  C5a C    25.9127  -15.4841
            11  O5a O    25.9127  -16.8577
            12  O5x O    27.1025  -17.5443
            13  C1c C    24.7232  -14.7973
            14  C1b C    33.2526  -17.5553
            15  C6a C    30.8552  -18.9177
            16  O6a O    29.6491  -19.6142
            17  O6a O    32.0281  -19.5950 #-
            18  N1b N    23.5144  -15.4955
            19  C5a C    22.3263  -14.8095
            20  N1y N    21.1382  -15.4955
            21  C1c C    24.7232  -13.0757
            22  S2a S    34.4470  -16.8659
            23  C8y C    35.6363  -17.5528
            24  N5x N    36.0161  -18.8694
            25  N5x N    37.3897  -18.9193
            26  N5x N    37.8617  -17.6284
            27  N4y N    36.7797  -16.7807
            28  O2a O    28.2919  -13.2857
            29  C1a C    29.4789  -12.6004
            30  O1a O    25.9058  -12.3930
            31  C1a C    23.5408  -12.3931
            32  O5a O    22.3264  -13.4363
            33  C5x C    19.9586  -14.8144
            34  C5x C    18.7686  -15.5013
            35  N1y N    18.7685  -16.8754
            36  C1x C    19.9483  -17.5564
            37  C1x C    21.1381  -16.8696
            38  O5x O    19.9586  -13.4365
            39  O5x O    17.5604  -14.8035
            40  C1b C    17.5640  -17.5710
            41  C1a C    16.3794  -16.8872
            42  C1a C    36.7590  -15.3882
            43  Z   Na   33.4323  -19.5842 #+
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   13  21 1
            23   14  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   23  27 1
            30    7  28 1 #Down
            31   28  29 1
            32   21  30 1 #Down
            33   21  31 1
            34   19  32 2
            35   20  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   20  37 1
            41   33  38 2
            42   34  39 2
            43   35  40 1
            44   40  41 1
            45   27  42 1
///
ENTRY       D01737                      Drug
NAME        Nandrolone furylpropionate (JAN)
FORMULA     C25H32O4
EXACT_MASS  396.2301
MOL_WEIGHT  396.5192
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 7642-64-0
            PubChem: 7848800
            ChEBI: 31894
            LigandBox: D01737
            NIKKAJI: J28.162J
ATOM        29
            1   C8x C    32.3277  -16.3372
            2   C8x C    32.7560  -15.0291
            3   O2x O    31.6396  -14.2173
            4   C8y C    30.5234  -15.0291
            5   C8x C    30.9516  -16.3372
            6   C1x C    18.5817  -19.0531
            7   C5x C    18.5817  -20.4291
            8   C2x C    19.7763  -21.1172
            9   C1x C    19.7763  -18.3651
            10  C1y C    20.9638  -19.0531
            11  C2y C    20.9580  -20.4291
            12  C1x C    22.1468  -21.1222
            13  C1x C    23.3414  -20.4393
            14  C1y C    22.1586  -18.3702
            15  C1y C    23.3416  -19.0661
            16  C1x C    23.3641  -16.3213
            17  C1x C    22.1698  -16.9976
            18  C1z C    24.5469  -17.0172
            19  C1y C    24.5772  -18.3854
            20  C1x C    26.9703  -18.4376
            21  C1x C    26.9170  -17.0459
            22  C1y C    25.7402  -16.3475
            23  O7a O    25.7569  -14.9715
            24  C7a C    26.9568  -14.2979
            25  O6a O    26.9268  -12.9220
            26  C1b C    28.1401  -15.0003
            27  C1b C    29.3401  -14.3267
            28  C1a C    24.5378  -15.6408
            29  O5x O    17.3904  -21.1179
BOND        33
            1    15  19 1
            2    18  16 1
            3    16  17 1
            4    17  14 1
            5     8  11 2
            6    10   9 1
            7     9   6 1
            8     4   5 2
            9     5   1 1
            10   18  19 1
            11   20  21 1
            12   21  22 1
            13   22  18 1
            14   19  20 1
            15   22  23 1 #Up
            16    1   2 2
            17   23  24 1
            18   10  11 1
            19   24  25 2
            20   11  12 1
            21   24  26 1
            22   12  13 1
            23   26  27 1
            24   27   4 1
            25   13  15 1
            26   18  28 1 #Up
            27   14  10 1
            28    2   3 1
            29    3   4 1
            30    7  29 2
            31    6   7 1
            32    7   8 1
            33   14  15 1
///
ENTRY       D01738                      Drug
NAME        Perflutren (JAN/USAN/INN);
            Definity (TN)
FORMULA     C3F8
EXACT_MASS  187.9872
MOL_WEIGHT  188.0193
REMARK      ATC code: V08DA01 V08DA04
            Product: D01738<US>
EFFICACY    Diagnostic (ultrasound contrast, cardiac)
DBLINKS     CAS: 76-19-7
            PubChem: 7848801
            ChEBI: 31980
            LigandBox: D01738
            NIKKAJI: J353K
ATOM        11
            1   X   F    21.7989  -19.1842
            2   C1d C    23.1989  -19.1842
            3   C1d C    24.5989  -19.1842
            4   C1d C    25.9989  -19.1842
            5   X   F    27.3989  -19.1842
            6   X   F    25.9989  -17.7842
            7   X   F    24.5989  -17.7842
            8   X   F    23.1989  -17.7842
            9   X   F    23.1989  -20.5842
            10  X   F    24.5989  -20.5842
            11  X   F    25.9989  -20.5842
BOND        10
            1     4   6 1
            2     1   2 1
            3     3   7 1
            4     3   4 1
            5     2   8 1
            6     2   9 1
            7     4   5 1
            8     3  10 1
            9     2   3 1
            10    4  11 1
///
ENTRY       D01739                      Drug
NAME        Cefmenoxime hydrochloride (JP18/USP);
            Bestcall (TN)
FORMULA     (C16H17N9O5S3)2. HCl
EXACT_MASS  1058.0796
MOL_WEIGHT  1059.5779
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 1317 1325 6132
            ATC code: J01DD05
            Chemical structure group: DG00574
            Product (DG00574): D01739<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 75738-58-8
            PubChem: 7848802
            ChEBI: 31370 55490
            LigandBox: D01739
            NIKKAJI: J525.995I
ATOM        67
            1   N1y N    27.2126  -16.9607
            2   C1y C    27.2183  -15.5730
            3   C2y C    28.4078  -17.6603
            4   C5x C    25.8249  -16.9666
            5   C1y C    25.8249  -15.5730
            6   S2x S    28.4252  -14.8849
            7   C2y C    29.6147  -16.9723
            8   C6a C    28.4018  -19.0540
            9   O5x O    24.8394  -17.9578
            10  C1x C    29.6205  -15.5846
            11  C1b C    30.8157  -17.6779
            12  O6a O    27.1892  -19.7477
            13  O6a O    29.6088  -19.7594
            14  S2a S    32.0284  -16.9840
            15  C8y C    33.2354  -17.6896
            16  N4y N    33.3811  -19.0773
            17  N5x N    34.5183  -17.1297
            18  N5x N    34.7398  -19.3746
            19  C1a C    32.3375  -20.0102
            20  N5x N    35.4452  -18.1735
            21  N1b N    24.4918  -14.8452
            22  C5a C    23.2975  -15.5655
            23  C2c C    22.0764  -14.8858
            24  O5a O    23.3230  -16.9598
            25  N2b N    22.0520  -13.4911
            26  C8y C    20.8801  -15.6032
            27  C8x C    20.4479  -16.9321
            28  N5x N    19.7504  -14.7831
            29  C8y C    18.6189  -15.6061
            30  S2x S    19.0529  -16.9321
            31  N1a N    17.2917  -15.1770
            32  O2a O    23.2478  -12.7727
            33  C1a C    24.4678  -13.4489
            34  X   Cl   38.6266  -16.6044
            35  N1y N    27.2126  -16.9607
            36  C1y C    27.2183  -15.5730
            37  C1y C    25.8249  -15.5730
            38  C5x C    25.8249  -16.9666
            39  O5x O    24.8394  -17.9578
            40  N1b N    24.4918  -14.8452
            41  C5a C    23.2975  -15.5655
            42  C2c C    22.0764  -14.8858
            43  N2b N    22.0520  -13.4911
            44  O2a O    23.2478  -12.7727
            45  C1a C    24.4678  -13.4489
            46  C8y C    20.8801  -15.6032
            47  C8x C    20.4479  -16.9321
            48  S2x S    19.0529  -16.9321
            49  C8y C    18.6189  -15.6061
            50  N1a N    17.2917  -15.1770
            51  N5x N    19.7504  -14.7831
            52  O5a O    23.3230  -16.9598
            53  S2x S    28.4252  -14.8849
            54  C1x C    29.6205  -15.5846
            55  C2y C    29.6147  -16.9723
            56  C1b C    30.8157  -17.6779
            57  S2a S    32.0284  -16.9840
            58  C8y C    33.2354  -17.6896
            59  N4y N    33.3811  -19.0773
            60  N5x N    34.7398  -19.3746
            61  N5x N    35.4452  -18.1735
            62  N5x N    34.5183  -17.1297
            63  C1a C    32.3375  -20.0102
            64  C2y C    28.4078  -17.6603
            65  C6a C    28.4018  -19.0540
            66  O6a O    27.1892  -19.7477
            67  O6a O    29.6088  -19.7594
BOND        72
            1    29  31 1
            2     6  10 1
            3    25  32 1
            4     7  11 1
            5    32  33 1
            6     8  12 1
            7     8  13 2
            8    11  14 1
            9    14  15 1
            10   15  16 1
            11   15  17 2
            12   16  18 1
            13   16  19 1
            14   17  20 1
            15    4   5 1
            16    7  10 1
            17   18  20 2
            18    5  21 1 #Up
            19    1   2 1
            20   21  22 1
            21   22  23 1
            22   22  24 2
            23    1   3 1
            24   23  25 2
            25    1   4 1
            26   23  26 1
            27    2   5 1
            28    2   6 1
            29    3   7 2
            30    3   8 1
            31   27  26 2
            32   26  28 1
            33   28  29 2
            34   29  30 1
            35   30  27 1
            36    4   9 2
            37   49  50 1
            38   53  54 1
            39   43  44 1
            40   55  56 1
            41   44  45 1
            42   65  66 1
            43   65  67 2
            44   56  57 1
            45   57  58 1
            46   58  59 1
            47   58  62 2
            48   59  60 1
            49   59  63 1
            50   62  61 1
            51   38  37 1
            52   55  54 1
            53   60  61 2
            54   37  40 1 #Up
            55   35  36 1
            56   40  41 1
            57   41  42 1
            58   41  52 2
            59   35  64 1
            60   42  43 2
            61   35  38 1
            62   42  46 1
            63   36  37 1
            64   36  53 1
            65   64  55 2
            66   64  65 1
            67   47  46 2
            68   46  51 1
            69   51  49 2
            70   49  48 1
            71   48  47 1
            72   38  39 2
BRACKET     1    14.5600  -20.8600   14.5600  -11.6200
            1    36.2600  -11.6200   36.2600  -20.8600
            1  2
  ORIGINAL  1    1   2  21   5   4   9  22  23  24  26  33  34  27  28  31  30
            1   32  29  25   6  10   7  11  14  15  16  18  20  17  19   3   8
            1   12  13
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69
///
ENTRY       D01740                      Drug
NAME        Barbital (JP18/INN);
            Barbital (TN)
FORMULA     C8H12N2O3
EXACT_MASS  184.0848
MOL_WEIGHT  184.1925
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CA04
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 57-44-3
            PubChem: 7848803
            ChEBI: 31252
            LigandBox: D01740
            NIKKAJI: J2.326D
ATOM        13
            1   C1z C    21.9896  -17.3559
            2   C5x C    21.9896  -18.7559
            3   C5x C    20.7763  -16.6558
            4   C1b C    23.3780  -17.3559
            5   C1b C    21.9838  -15.9616
            6   N1x N    20.7763  -19.4617
            7   O5x O    23.2030  -19.4617
            8   N1x N    19.5571  -17.3559
            9   O5x O    20.7763  -15.2558
            10  C1a C    24.0663  -16.1483
            11  C1a C    23.1971  -15.2615
            12  C5x C    19.5571  -18.7559
            13  O5x O    18.3438  -19.4617
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   12  13 2
            13    8  12 1
///
ENTRY       D01741                      Drug
NAME        Celiprolol hydrochloride (JAN/USAN);
            Selectol (TN)
FORMULA     C20H33N3O4. HCl
EXACT_MASS  415.2238
MOL_WEIGHT  415.9547
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            ATC code: C07AB08
            Chemical structure group: DG00317
            Product (DG00317): D01741<JP>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 57470-78-7
            PubChem: 7848804
            ChEBI: 31385
            LigandBox: D01741
            NIKKAJI: J300.134B
ATOM        28
            1   C8y C    25.8368  -14.5800
            2   C8y C    24.6508  -15.2776
            3   C8x C    27.0925  -15.2776
            4   O2a O    25.8368  -13.1848
            5   C5a C    23.4648  -14.6498
            6   C8x C    27.0925  -16.6729
            7   C1b C    27.0227  -12.4871
            8   C8y C    25.9065  -17.3705
            9   C1a C    22.2788  -15.3474
            10  O5a O    23.4648  -13.2545
            11  C1c C    28.2785  -13.1848
            12  N1b N    25.9065  -18.8356
            13  C1b C    29.4644  -12.4174
            14  O1a O    28.2785  -14.5800
            15  C5a C    24.7205  -19.5332
            16  N1b N    30.7202  -13.1150
            17  N1c N    23.4648  -18.9053
            18  O5a O    24.7205  -20.9285
            19  C1d C    31.9759  -12.4174
            20  C1b C    22.3486  -19.6030
            21  C1a C    21.0929  -18.9053
            22  C1a C    33.1619  -11.7197
            23  C1b C    23.4648  -17.4403
            24  C8x C    24.6508  -16.6729
            25  C1a C    22.2788  -16.7427
            26  C1a C    32.6627  -13.6178
            27  C1a C    31.2725  -11.1878
            28  X   Cl   30.8597  -19.1146
BOND        27
            1     2  24 2
            2     2   5 1
            3     3   6 1
            4     4   7 1
            5    24   8 1
            6     5   9 1
            7     5  10 2
            8     7  11 1
            9     8  12 1
            10   11  13 1
            11   11  14 1
            12   12  15 1
            13   13  16 1
            14   15  17 1
            15   15  18 2
            16   16  19 1
            17   17  20 1
            18   20  21 1
            19    6   8 2
            20   19  22 1
            21   17  23 1
            22    1   2 1
            23    1   3 2
            24   23  25 1
            25    1   4 1
            26   19  26 1
            27   19  27 1
///
ENTRY       D01742                      Drug
NAME        Clebopride malate (JP18);
            Clast (TN)
FORMULA     C20H25ClN3O2. C4H5O5
EXACT_MASS  507.1772
MOL_WEIGHT  507.9639
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA06
            Chemical structure group: DG00059
EFFICACY    Anti-emetic, Prokinetic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 57645-91-7
            PubChem: 7848805
            ChEBI: 31408
            LigandBox: D01742
            NIKKAJI: J300.163F
ATOM        35
            1   C8x C    21.3500  -16.5900
            2   C8x C    21.3500  -17.9900
            3   C8x C    20.1600  -18.6900
            4   C8y C    18.9700  -17.9900
            5   C8x C    18.9700  -16.5900
            6   C8x C    20.1600  -15.8900
            7   C1b C    17.7800  -18.6900
            8   N2y N    16.5200  -17.9900 #+
            9   C1x C    15.3300  -18.6900
            10  C1x C    14.1400  -17.9900
            11  C1y C    14.1400  -16.5900
            12  C1x C    15.3300  -15.8900
            13  C1x C    16.5200  -16.5900
            14  N1b N    12.8800  -15.8900
            15  C5a C    11.6200  -16.5900
            16  C8y C    10.4300  -15.8900
            17  O5a O    11.6200  -17.9900
            18  C8x C     9.2400  -16.5900
            19  C8y C     7.9800  -15.8900
            20  C8y C     7.9800  -14.4200
            21  C8x C     9.2400  -13.7200
            22  C8y C    10.4300  -14.4200
            23  O2a O    11.6200  -13.7200
            24  N1a N     6.7900  -13.7200
            25  X   Cl    6.7900  -16.5900
            26  C1a C    11.6200  -12.3200
            27  C1b C    28.0000  -16.5200
            28  C1c C    26.8100  -15.8200
            29  C6a C    29.2600  -15.8200
            30  C6a C    25.6200  -16.5200
            31  O6a O    29.2600  -14.4200
            32  O6a O    30.4500  -16.5200
            33  O6a O    25.6200  -17.9900
            34  O6a O    24.3600  -15.8200 #-
            35  O1a O    26.8100  -14.4200
BOND        36
            1    15  17 2
            2     7   8 1
            3     1   2 2
            4     2   3 1
            5     3   4 2
            6     4   5 1
            7    16  18 2
            8    18  19 1
            9    19  20 2
            10   20  21 1
            11   21  22 2
            12   22  16 1
            13    5   6 2
            14   22  23 1
            15    8   9 1
            16    9  10 1
            17   20  24 1
            18   10  11 1
            19   19  25 1
            20   11  12 1
            21   12  13 1
            22   13   8 1
            23    6   1 1
            24   11  14 1
            25   14  15 1
            26    4   7 1
            27   15  16 1
            28   23  26 1
            29   27  28 1
            30   27  29 1
            31   28  30 1
            32   29  31 2
            33   29  32 1
            34   30  33 2
            35   30  34 1
            36   28  35 1
///
ENTRY       D01743                      Drug
NAME        Halopredone acetate (JAN/USAN);
            Haloart (TN)
FORMULA     C25H29BrF2O7
EXACT_MASS  558.1065
MOL_WEIGHT  559.3944
REMARK      Chemical structure group: DG01376
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor partial agonist
COMMENT     Adrenal cortex hormone
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 57781-14-3
            PubChem: 7848806
            ChEBI: 31665
            LigandBox: D01743
            NIKKAJI: J11.144I
ATOM        35
            1   C2y C    24.0100  -21.9800
            2   C5x C    24.0100  -23.2400
            3   C2x C    25.2000  -23.9400
            4   C2y C    26.3900  -23.2400
            5   C1z C    26.3900  -21.9800
            6   C2x C    25.2000  -21.2800
            7   C1y C    27.5100  -23.9400
            8   C1x C    28.7000  -23.2400
            9   C1y C    28.7000  -21.9800
            10  C1z C    27.5100  -21.2800
            11  C1y C    29.9600  -21.2800
            12  C1z C    29.9600  -19.8800
            13  C1x C    28.7000  -19.1100
            14  C1y C    27.5100  -19.8800
            15  X   Br   22.8200  -21.2800
            16  O5x O    22.8200  -23.9400
            17  C1a C    26.3900  -20.5800
            18  O1a O    26.3900  -19.1100
            19  C1a C    29.9600  -18.5500
            20  X   F    27.5100  -25.3400
            21  X   F    27.5100  -22.5400
            22  C1x C    32.3400  -21.2800
            23  C1x C    32.3400  -19.8800
            24  C1z C    31.1500  -19.1800
            25  C5a C    31.1500  -17.6400
            26  O7a O    32.3400  -18.4800
            27  O5a O    32.3400  -17.0800
            28  C1b C    29.9600  -17.0100
            29  O7a O    28.7700  -17.6400
            30  C7a C    27.5800  -16.9400
            31  C1a C    26.3900  -17.6400
            32  O6a O    27.5800  -15.5400
            33  C7a C    33.5300  -19.1800
            34  C1a C    34.7200  -18.4800
            35  O6a O    33.5300  -20.5800
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    1  15 1
            18    2  16 2
            19    5  17 1 #Up
            20   14  18 1 #Up
            21   12  19 1 #Up
            22    7  20 1 #Up
            23   10  21 1 #Down
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   24  25 1 #Up
            29   24  26 1 #Down
            30   25  27 2
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   26  33 1
            37   33  34 1
            38   33  35 2
///
ENTRY       D01744                      Drug
NAME        Brotizolam (JP18/USAN/INN);
            Lendormin (TN)
FORMULA     C15H10BrClN4S
EXACT_MASS  391.9498
MOL_WEIGHT  393.6887
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1124
            ATC code: N05CD09
            Product: D01744<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative (thienodiazepine)
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 57801-81-7
            PubChem: 7848807
            ChEBI: 31308
            LigandBox: D01744
            NIKKAJI: J31.878G
ATOM        22
            1   C2y C    19.2256  -17.0277
            2   C8y C    18.3366  -15.9534
            3   C8y C    18.6148  -14.5824
            4   N4y N    19.8517  -13.9512
            5   N2x N    20.6326  -16.9938
            6   C8y C    21.1316  -14.5209
            7   C1x C    21.4758  -15.8776
            8   C8y C    18.6425  -18.3050
            9   C8x C    17.2396  -18.3200
            10  C8x C    16.5511  -19.5426
            11  C8x C    17.2656  -20.7501
            12  C8x C    18.6685  -20.7351
            13  C8y C    19.3570  -19.5125
            14  X   Cl   20.7814  -19.4974
            15  S2x S    17.4668  -13.8942
            16  C8y C    16.4359  -14.8399
            17  C8x C    17.0138  -15.9725
            18  N5x N    22.0689  -13.4795
            19  N5x N    21.3682  -12.2663
            20  C8y C    19.9979  -12.5578
            21  X   Br   14.9661  -14.5703
            22  C1a C    18.9516  -11.6159
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19    2  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   16  21 1
            25   20  22 1
///
ENTRY       D01745                      Drug
NAME        Domperidone (JP18/USAN/INN);
            Motilium (TN)
FORMULA     C22H24ClN5O2
EXACT_MASS  425.1619
MOL_WEIGHT  425.9113
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2399
            ATC code: A03FA03
            Chemical structure group: DG00057
            Product (DG00057): D01745<JP>
EFFICACY    Anti-emetic, Prokinetic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 57808-66-9
            PubChem: 7848808
            ChEBI: 31515
            LigandBox: D01745
            NIKKAJI: J3.199B
ATOM        30
            1   C1x C    33.2500  -28.4200
            2   C1y C    33.2500  -29.8200
            3   C1x C    34.4624  -30.5200
            4   C1x C    35.6749  -29.8200
            5   N1y N    35.6749  -28.4200
            6   C1x C    34.4624  -27.7200
            7   N4y N    32.0376  -30.5200
            8   C1b C    36.9060  -27.7090
            9   C1b C    38.1112  -28.4047
            10  C1b C    39.2935  -27.7219
            11  N4y N    40.4875  -28.4112
            12  C8y C    30.9024  -29.7327
            13  N4x N    29.8066  -30.5707
            14  C8y C    30.2649  -31.8718
            15  C8y C    31.6440  -31.8379
            16  C8x C    29.5949  -33.1010
            17  C8y C    30.3244  -34.2259
            18  C8x C    31.7035  -34.2621
            19  C8x C    32.3735  -33.0328
            20  X   Cl   29.6349  -35.4565
            21  O5x O    30.8698  -28.3500
            22  C8y C    40.8974  -29.7499
            23  N4x N    42.3028  -29.7732
            24  C8y C    42.7593  -28.4437
            25  C8y C    41.6359  -27.5989
            26  O5x O    40.0495  -30.8770
            27  C8x C    44.1489  -27.7737
            28  C8x C    44.1446  -26.3737
            29  C8x C    42.9251  -25.6747
            30  C8x C    41.6449  -26.3785
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23   12  21 2
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   11  25 1
            29   22  26 2
            30   24  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   25  30 2
///
ENTRY       D01746                      Drug
NAME        Menfegol (JAN/INN)
FORMULA     C16H24O(C2H4O)n
EFFICACY    Contraceptive
DBLINKS     CAS: 57821-32-6
            PubChem: 7848809
            ChEBI: 31817
///
ENTRY       D01747                      Drug
NAME        Idarubicin hydrochloride (JP18/USP);
            Idamycin (TN)
FORMULA     C26H27NO9. HCl
EXACT_MASS  533.1453
MOL_WEIGHT  533.9548
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB06
            Chemical structure group: DG00700
            Product (DG00700): D01747<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Acute myeloid leukemia [DS:H00003]
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 57852-57-0
            PubChem: 7848810
            ChEBI: 31686
            LigandBox: D01747
            NIKKAJI: J300.178D
ATOM        37
            1   X   Cl   38.2200  -13.1600
            2   C8x C    22.4700  -11.7600
            3   C8x C    22.4700  -13.1600
            4   C8x C    23.6600  -13.8600
            5   C8y C    24.9200  -13.1600
            6   C8y C    24.9200  -11.7600
            7   C8x C    23.6600  -11.0600
            8   C5x C    26.1100  -13.8600
            9   C8y C    27.3000  -13.1600
            10  C8y C    27.3000  -11.7600
            11  C5x C    26.1100  -11.0600
            12  C8y C    28.5600  -13.8600
            13  C8y C    29.7500  -13.1600
            14  C8y C    29.7500  -11.7600
            15  C8y C    28.5600  -11.0600
            16  C1y C    30.9400  -13.8600
            17  C1x C    32.2000  -13.1600
            18  C1z C    32.2000  -11.7600
            19  C1x C    30.9400  -11.0600
            20  O5x O    26.1100   -9.6600
            21  O5x O    26.1100  -15.2600
            22  O1a O    28.5600   -9.6600
            23  O1a O    28.5600  -15.2600
            24  C5a C    33.3900  -10.8500
            25  C1a C    34.5800  -11.5500
            26  O5a O    33.3900   -9.4500
            27  O1a O    33.3900  -12.6000
            28  O2a O    30.9400  -15.2600
            29  C1y C    32.1300  -15.9600
            30  C1x C    32.1300  -17.3600
            31  C1y C    33.3900  -18.0600
            32  C1y C    34.5800  -17.3600
            33  C1y C    34.5800  -15.9600
            34  O2x O    33.3900  -15.2600
            35  C1a C    35.7700  -15.2600
            36  O1a O    35.7700  -18.0600
            37  N1a N    33.3900  -19.4600
BOND        40
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   11  20 2
            23    8  21 2
            24   15  22 1
            25   12  23 1
            26   18  24 1 #Up
            27   24  25 1
            28   24  26 2
            29   18  27 1 #Down
            30   16  28 1 #Down
            31   29  28 1 #Down
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   33  35 1 #Up
            39   32  36 1 #Up
            40   31  37 1 #Up
///
ENTRY       D01748                      Drug
NAME        Isoxsuprine hydrochloride (JP18/USP);
            Duvadilan (TN)
FORMULA     C18H23NO3. HCl
EXACT_MASS  337.1445
MOL_WEIGHT  337.8411
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 1249 2172
            ATC code: C04AA01
            Chemical structure group: DG00277
            Product (DG00277): D01748<JP>
EFFICACY    Vasodilator, beta2-Adrenergic receptor agonist
  DISEASE   Arteriosclerosis obliterans [DS:H01626]
            Thromboangiitis obliterans; Buerger's disease [DS:H01625]
            Raynaud's disease [DS:H01620]
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 579-56-6
            PubChem: 7848811
            ChEBI: 31735
            LigandBox: D01748
            NIKKAJI: J529.160G
ATOM        23
            1   C8y C    17.0800  -15.8200
            2   C1c C    18.3400  -16.5200
            3   C1c C    19.5300  -15.8200
            4   N1b N    20.7200  -16.5200
            5   C1c C    21.9800  -15.8200
            6   C1b C    23.1700  -16.5200
            7   O2a O    24.3600  -15.8200
            8   C1a C    19.5300  -14.4200
            9   C1a C    21.9800  -14.4200
            10  C8y C    25.6200  -16.5200
            11  C8x C    25.6200  -17.9200
            12  C8x C    26.8100  -18.6200
            13  C8x C    28.0000  -17.9200
            14  C8x C    28.0000  -16.5200
            15  C8x C    26.8100  -15.8200
            16  O1a O    18.3400  -17.9200
            17  C8x C    17.0800  -14.4900
            18  C8x C    15.8900  -13.7900
            19  C8y C    14.7000  -14.4900
            20  C8x C    14.7000  -15.8900
            21  C8x C    15.8900  -16.5900
            22  O1a O    13.4400  -13.7900
            23  X   Cl   30.8000  -17.0800
BOND        23
            1     5   6 1
            2     2   3 1
            3     6   7 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  10 1
            10    2  16 1
            11    3   8 1
            12    3   4 1
            13    5   9 1
            14    1   2 1
            15    7  10 1
            16    1  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21   1 1
            22    4   5 1
            23   19  22 1
///
ENTRY       D01749                      Drug
NAME        Urea C13 (USP);
            Urea (13C) (JAN);
            Helicosol (TN)
FORMULA     CH4N2O
EXACT_MASS  61.0357
MOL_WEIGHT  60.0553
REMARK      Therapeutic category: 7290
            ATC code: V04CX05
            Product: D01749<JP>
EFFICACY    Diagnostic (Helicobacter pylori infection)
DBLINKS     CAS: 58069-82-2
            PubChem: 7848812
            ChEBI: 32285
            LigandBox: D01749
            NIKKAJI: J722.823F
ATOM        4
            1   C5a C    24.8588  -19.0261
            2   N1a N    23.6471  -19.7285
            3   N1a N    26.0705  -19.7285
            4   O5a O    24.8588  -17.6272
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D01750                      Drug
NAME        Idebenone (JAN/USAN/INN);
            Raxone (TN)
FORMULA     C19H30O5
EXACT_MASS  338.2093
MOL_WEIGHT  338.4385
REMARK      ATC code: N06BX13
EFFICACY    Nootropic
COMMENT     Treatment of Duchenne muscular dystrophy (DMD) and Leber's hereditary optic neuropathy (LHON)
DBLINKS     CAS: 58186-27-9
            PubChem: 7848813
            ChEBI: 31687
            LigandBox: D01750
            NIKKAJI: J22.706D
ATOM        24
            1   C2y C    23.6850  -13.7458
            2   C2y C    23.6850  -15.1480
            3   C5x C    24.9023  -15.8492
            4   C2y C    26.1125  -15.1480
            5   C2y C    26.1125  -13.7458
            6   C5x C    24.9023  -13.0446
            7   O5x O    24.9040  -11.6423
            8   O5x O    24.9040  -17.2514
            9   C1a C    27.3275  -13.0456
            10  O2a O    22.4709  -13.0440
            11  O2a O    22.4709  -15.8499
            12  C1a C    21.2562  -15.1493
            13  C1b C    27.3182  -15.8492
            14  C1b C    28.5292  -15.1480
            15  O1a O    30.0903  -15.8492
            16  C1a C    21.2698  -13.7367
            17  C1b C    27.3182  -15.8492
            18  C1b C    28.5292  -15.1480
            19  C1b C    27.3182  -15.8492
            20  C1b C    28.5292  -15.1480
            21  C1b C    27.3182  -15.8492
            22  C1b C    28.5292  -15.1480
            23  C1b C    27.3182  -15.8492
            24  C1b C    28.5292  -15.1480
BOND        24
            1    11  12 1
            2     6   1 1
            3     6   7 2
            4     1   2 2
            5     3   8 2
            6     2   3 1
            7     5   9 1
            8     3   4 1
            9     1  10 1
            10    4   5 2
            11    2  11 1
            12    5   6 1
            13   10  16 1
            14    4  13 1
            15   13  14 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  15 1
BRACKET     1    27.3000  -16.8000   27.3000  -14.7700
            1    28.5600  -14.7700   28.5600  -16.8000
            1  5
  ORIGINAL  1   13  14
  REPEAT    1   17  18  19  20  21  22  23  24
///
ENTRY       D01751                      Drug
NAME        Fenipentol (JAN/INN)
FORMULA     C11H16O
EXACT_MASS  164.1201
MOL_WEIGHT  164.2441
EFFICACY    Choleretic
DBLINKS     CAS: 583-03-9
            PubChem: 7848814
            ChEBI: 31600
            LigandBox: D01751
            NIKKAJI: J2.071K
ATOM        12
            1   C8x C    23.4240  -18.1082
            2   C8x C    23.4240  -19.5093
            3   C8x C    24.6403  -20.2098
            4   C8x C    25.8495  -19.5093
            5   C8x C    25.8495  -18.1082
            6   C8y C    24.6403  -17.4077
            7   C1c C    24.6422  -16.0066
            8   C1b C    23.4311  -15.3061
            9   C1b C    22.2211  -16.0066
            10  C1b C    21.0111  -15.3061
            11  C1a C    19.8011  -16.0066
            12  O1a O    25.8563  -15.3073
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10   10  11 1
            11    5   6 2
            12    7  12 1
///
ENTRY       D01752                      Drug
NAME        Besigomsin (JAN/INN)
FORMULA     C23H28O7
EXACT_MASS  416.1835
MOL_WEIGHT  416.4642
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 58546-54-6
            PubChem: 7848815
            ChEBI: 31272
            LigandBox: D01752
            NIKKAJI: J264.569F
ATOM        30
            1   C8y C    20.0011  -16.9718
            2   C8y C    21.2053  -16.2741
            3   C8y C    21.2053  -14.8787
            4   C8x C    20.0011  -14.1810
            5   C1x C    24.5881  -16.2801
            6   C1z C    24.5881  -14.8745
            7   C1y C    23.6024  -13.8830
            8   C1x C    22.1968  -13.8830
            9   C8y C    23.6051  -17.2709
            10  C8y C    22.1968  -17.2715
            11  C8y C    21.4934  -18.4915
            12  C8y C    22.1982  -19.7107
            13  C8y C    23.6064  -19.7099
            14  C8x C    24.3099  -18.4900
            15  O2a O    20.0028  -18.3672
            16  C1a C    18.7953  -19.0665
            17  O2a O    21.5012  -20.9195
            18  O2a O    24.3048  -20.9180
            19  C1a C    23.6080  -22.1269
            20  C1a C    22.1997  -22.1277
            21  C8y C    18.7897  -16.2741
            22  C8y C    18.7904  -14.8704
            23  O2x O    17.4553  -14.4359
            24  C1x C    16.6299  -15.5714
            25  O2x O    17.4543  -16.7075
            26  C1a C    24.1382  -12.5947
            27  C1a C    24.9406  -13.5199
            28  O1a O    25.7863  -15.5707
            29  O2a O    20.7827  -19.6935
            30  C1a C    19.3873  -20.2465
BOND        33
            1    13  14 2
            2    14   9 1
            3     6   7 1
            4     1  15 1
            5    10   2 1
            6    15  16 1
            7     7   8 1
            8    12  17 1
            9     8   3 1
            10   13  18 1
            11    5   9 1
            12   18  19 1
            13    5   6 1
            14   17  20 1
            15    3   4 2
            16    4  22 1
            17   21   1 1
            18    1   2 2
            19   21  22 2
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  21 1
            24    2   3 1
            25    7  26 1 #Up
            26    9  10 2
            27    6  27 1 #Up
            28   10  11 1
            29    6  28 1 #Down
            30   11  12 2
            31   11  29 1
            32   12  13 1
            33   29  30 1
///
ENTRY       D01753                      Drug
NAME        Dibekacin sulfate (JP18);
            Panimycin (TN)
FORMULA     C18H37N5O8. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 1317 6134
            ATC code: J01GB09
            Chemical structure group: DG00611
            Product (DG00611): D01753<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 58580-55-5
            PubChem: 7848816
            ChEBI: 31475
            LigandBox: D01753
            NIKKAJI: J300.240C
ATOM        36
            1   O1d O    29.9635  -18.6462
            2   S4a S    31.3576  -18.6462
            3   O1d O    31.3506  -20.0402
            4   O1d O    32.7516  -18.6462
            5   O1d O    31.3506  -17.2522
            6   C1y C    19.7925  -17.1321
            7   C1y C    19.7925  -18.5332
            8   C1y C    21.0098  -19.2370
            9   C1y C    22.2198  -18.5332
            10  C1y C    22.2198  -17.1321
            11  O2x O    21.0098  -16.4351
            12  N1a N    21.0115  -20.6382
            13  O1a O    18.5786  -19.2377
            14  O1a O    23.4347  -19.2362
            15  O2a O    23.4347  -16.4359
            16  C1y C    24.6364  -15.7241
            17  C1y C    25.8547  -16.4192
            18  C1x C    26.9935  -15.7073
            19  C1y C    27.0539  -14.3071
            20  C1y C    25.8354  -13.6189
            21  C1y C    24.6268  -14.3238
            22  N1a N    25.8643  -17.8203
            23  N1a N    28.2631  -13.6018
            24  O2a O    25.8258  -12.2179
            25  O1a O    23.4146  -13.6353
            26  C1y C    27.0353  -11.5054
            27  O2x O    28.2460  -12.2029
            28  C1y C    29.4554  -11.4905
            29  C1x C    29.4457  -10.0894
            30  C1x C    28.2266   -9.4008
            31  C1y C    27.0174  -10.1061
            32  C1b C    30.6745  -12.1862
            33  N1a N    30.6841  -13.5871
            34  N1a N    25.7962   -9.4211
            35  C1b C    18.5786  -16.4344
            36  O1a O    17.3639  -17.1309
BOND        37
            1     2   5 2
            2     1   2 1
            3     2   3 2
            4     2   4 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8    16  17 1
            9    17  18 1
            10   18  19 1
            11   19  20 1
            12   20  21 1
            13   21  16 1
            14    9  10 1
            15   17  22 1 #Up
            16   10  11 1
            17   19  23 1 #Up
            18   11   6 1
            19   20  24 1 #Down
            20   21  25 1 #Up
            21    8  12 1 #Up
            22   26  24 1 #Down
            23    7  13 1 #Down
            24    9  14 1 #Down
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  26 1
            31   10  15 1 #Down
            32   28  32 1 #Up
            33   32  33 1
            34   16  15 1 #Down
            35   31  34 1 #Down
            36    6  35 1 #Up
            37   35  36 1
BRACKET     1    28.4900  -20.9300   28.4900  -16.3100
            1    33.9500  -16.3100   33.9500  -20.9300
            1  x
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D01754                      Drug
NAME        Niceritrol (JP18/INN);
            Perycit (TN)
FORMULA     C29H24N4O8
EXACT_MASS  556.1594
MOL_WEIGHT  556.5229
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 2189
            ATC code: C10AD01
            Product: D01754<JP>
EFFICACY    Antihyperlipidemic
COMMENT     Nicotinic acid derivative
INTERACTION  
DBLINKS     CAS: 5868-05-3
            PubChem: 7848817
            ChEBI: 31903
            LigandBox: D01754
            NIKKAJI: J3.417G
ATOM        41
            1   C8x C     1.8200   -7.2100
            2   N5x N     1.8200   -8.6100
            3   C8x C     3.0324   -9.3100
            4   C8y C     4.2449   -8.6100
            5   C8x C     4.2449   -7.2100
            6   C8x C     3.0324   -6.5100
            7   C7a C     5.4824   -9.3100
            8   O7a O     6.6949   -8.6100
            9   C1b C     7.9073   -9.3100
            10  C1d C     9.1197   -8.6100
            11  C1b C    10.3322   -9.3100
            12  O7a O    11.5446   -8.6100
            13  C7a C    12.7570   -9.3100
            14  C8y C    13.9695   -8.6100
            15  O6a O     5.4886  -10.7097
            16  C1b C     9.1197   -7.2101
            17  O7a O    10.3174   -6.5186
            18  C7a C    10.3175   -5.1103
            19  C8y C    11.5093   -4.4221
            20  O6a O     9.0845   -4.3981
            21  C8x C    12.6945   -5.1064
            22  N5x N    13.9070   -4.4064
            23  C8x C    13.9070   -3.0064
            24  C8x C    12.7218   -2.3221
            25  C8x C    11.5094   -3.0221
            26  C1b C     9.1197  -10.0100
            27  O6a O    12.7570  -10.7099
            28  C8x C    15.2046   -9.3234
            29  N5x N    16.4172   -8.6237
            30  C8x C    16.4175   -7.2237
            31  C8x C    15.1824   -6.5102
            32  C8x C    13.9698   -7.2100
            33  O7a O     7.8926  -10.7186
            34  C7a C     7.8927  -12.1099
            35  O6a O     9.1182  -12.8174
            36  C8y C     6.6933  -12.8026
            37  C8x C     5.5041  -12.1160
            38  N5x N     4.2917  -12.8161
            39  C8x C     4.2917  -14.2161
            40  C8x C     5.4809  -14.9026
            41  C8x C     6.6934  -14.2026
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  15 2
            16   10  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   19  25 1
            27   10  26 1
            28   13  27 2
            29   14  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   14  32 1
            35   26  33 1
            36   33  34 1
            37   34  35 2
            38   34  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   36  41 1
///
ENTRY       D01755                      Drug
NAME        Propyliodone (JAN/USP/INN);
            Dionosil oily (TN)
FORMULA     C10H11I2NO3
EXACT_MASS  446.8828
MOL_WEIGHT  447.0082
REMARK      ATC code: V08AD03
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 587-61-1
            PubChem: 7848818
            ChEBI: 32064
            LigandBox: D01755
            NIKKAJI: J2.072I
ATOM        16
            1   C8x C    22.3273  -18.7631
            2   C8y C    22.3273  -20.1637
            3   C8y C    23.5432  -20.8640
            4   C8y C    24.7520  -20.1637
            5   C8x C    24.7520  -18.7631
            6   N4y N    23.5432  -18.0628
            7   O5x O    23.5449  -22.2646
            8   C1b C    23.5449  -16.6622
            9   C7a C    24.7588  -15.9634
            10  O6a O    24.7606  -14.5628
            11  O7a O    25.9709  -16.6652
            12  C1b C    27.1799  -15.9619
            13  C1b C    28.3895  -16.6622
            14  C1a C    29.5991  -15.9619
            15  X   I    25.9655  -20.8631
            16  X   I    21.1147  -20.8647
BOND        16
            1     6   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 1
            5     9  10 2
            6     4   5 2
            7     9  11 1
            8     5   6 1
            9    11  12 1
            10    6   1 1
            11   12  13 1
            12   13  14 1
            13    3   7 2
            14    4  15 1
            15    1   2 2
            16    2  16 1
///
ENTRY       D01756                      Drug
NAME        Trolnitrate phosphate (JAN);
            Nitretamin (TN)
FORMULA     C6H12N4O9. 2H3PO4
EXACT_MASS  480.0142
MOL_WEIGHT  480.1712
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
REMARK      ATC code: C01DA09
EFFICACY    Vasodilator
COMMENT     Organic nitrate
INTERACTION  
DBLINKS     CAS: 588-42-1
            PubChem: 7848819
            ChEBI: 32268
            LigandBox: D01756
ATOM        29
            1   C1b C    16.4048  -19.1597
            2   C1b C    17.6148  -19.8602
            3   N1c N    18.8247  -19.1668
            4   C1b C    20.0347  -19.8673
            5   C1b C    21.2446  -19.1738
            6   O2a O    22.4545  -19.8743
            7   C1b C    18.8278  -17.7659
            8   C1b C    20.0426  -17.0679
            9   O2a O    20.0457  -15.6669
            10  O2a O    15.1906  -19.8587
            11  N2b N    21.2606  -14.9692 #+
            12  O3a O    21.2636  -13.5682
            13  O3a O    22.4722  -15.6724 #-
            14  N2b N    23.6687  -19.1753 #+
            15  O3a O    23.6704  -17.7744
            16  O3a O    24.8810  -19.8772 #-
            17  N2b N    13.9783  -19.1568 #+
            18  O3a O    12.7641  -19.8558 #-
            19  O3a O    13.9798  -17.7558
            20  P1b P    29.0229  -17.0722
            21  O1c O    30.3348  -17.0841
            22  O1c O    27.7939  -17.0841
            23  O1c O    29.0820  -18.5030
            24  O1c O    29.0582  -15.4456
            25  P1b P    29.0229  -17.0722
            26  O1c O    30.3348  -17.0841
            27  O1c O    27.7939  -17.0841
            28  O1c O    29.0820  -18.5030
            29  O1c O    29.0582  -15.4456
BOND        26
            1     3   7 1
            2    14  15 2
            3    14  16 1
            4     7   8 1
            5    10  17 1
            6     3   4 1
            7    17  18 1
            8     8   9 1
            9    17  19 2
            10    1   2 1
            11    1  10 1
            12    4   5 1
            13    9  11 1
            14   11  12 2
            15    5   6 1
            16   11  13 1
            17    2   3 1
            18    6  14 1
            19   20  21 1
            20   20  22 1
            21   20  23 1
            22   20  24 2
            23   25  26 1
            24   25  27 1
            25   25  28 1
            26   25  29 2
BRACKET     1    26.3200  -19.4600   26.3200  -14.6300
            1    31.7800  -14.6300   31.7800  -19.4600
            1  2
  ORIGINAL  1   20  21  22  23  24
  REPEAT    1   25  26  27  28  29
///
ENTRY       D01757                      Drug
NAME        Bismuth subcarbonate (JAN/USP);
            Bismuth subcarbonate (TN)
FORMULA     CBi2O5
EXACT_MASS  509.9353
MOL_WEIGHT  509.9685
EFFICACY    Antidiarrheal
INTERACTION  
DBLINKS     CAS: 5892-10-4
            PubChem: 7848820
            ChEBI: 31291
            NIKKAJI: J223.866G
ATOM        8
            1   O0  O    17.5523  -18.4147
            2   Z   Bi   18.7648  -17.3627
            3   O7a O    19.9774  -18.4077
            4   C7a C    21.1899  -17.7057
            5   O7a O    22.4025  -18.4006
            6   Z   Bi   23.6150  -17.3486
            7   O0  O    24.8276  -18.3934
            8   O6a O    21.1869  -16.3017
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 2
            5     6   7 2
            6     3   4 1
            7     4   8 2
///
ENTRY       D01758                      Drug
NAME        Haloxazolam (JP18/INN);
            Somelin (TN)
FORMULA     C17H14BrFN2O2
EXACT_MASS  376.0223
MOL_WEIGHT  377.2077
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1124
            Product: D01758<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 59128-97-1
            PubChem: 7848821
            ChEBI: 31666
            LigandBox: D01758
            NIKKAJI: J3.200J
ATOM        23
            1   C1z C    16.5473  -15.5610
            2   C8y C    15.7133  -14.4620
            3   C8y C    16.0453  -13.1184
            4   N1x N    17.2941  -12.5457
            5   N1y N    17.9395  -15.5166
            6   C5x C    18.5356  -13.1621
            7   C1x C    18.8194  -14.5177
            8   C8x C    15.0478  -12.1593
            9   C8x C    13.7188  -12.5436
            10  C8y C    13.3868  -13.8873
            11  C8x C    14.3842  -14.8461
            12  O5x O    19.5697  -12.2367
            13  X   Br   12.0352  -14.2780
            14  O2x O    16.1592  -16.8988
            15  C1x C    17.3116  -17.6813
            16  C1x C    18.4119  -16.8271
            17  C8y C    14.8624  -16.2537
            18  C8x C    13.6625  -15.5610
            19  C8x C    12.4626  -16.2537
            20  C8x C    12.4626  -17.6393
            21  C8x C    13.6625  -18.3321
            22  C8y C    14.8624  -17.6393
            23  X   F    16.0688  -18.3359
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18    5  16 1
            19    1  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   22  23 1
///
ENTRY       D01759                      Drug
NAME        Acamylophenine hydrochloride (JAN);
            Camylophenine dihydrochloride
FORMULA     C19H32N2O2. 2HCl
EXACT_MASS  392.1997
MOL_WEIGHT  393.3915
EFFICACY    Antispasmodic
DBLINKS     CAS: 5892-41-1
            PubChem: 7848822
            ChEBI: 31158
            LigandBox: D01759
            NIKKAJI: J231.176C
ATOM        25
            1   C1a C    18.3875  -15.2021
            2   C1b C    19.5989  -14.5007
            3   N1c N    20.8104  -15.1950
            4   C1b C    22.0218  -14.4936
            5   C1b C    23.2333  -15.1880
            6   N1b N    24.4447  -14.4866
            7   C1c C    25.6562  -15.1809
            8   C7a C    26.8676  -14.4795
            9   O7a O    28.0790  -15.1737
            10  C1b C    29.2905  -14.4724
            11  C1b C    30.5019  -15.1667
            12  C1c C    31.7134  -14.4654
            13  C1a C    32.9248  -15.1596
            14  C1b C    20.8134  -16.5977
            15  C1a C    22.0298  -17.2965
            16  C8y C    25.6592  -16.5836
            17  O6a O    26.8645  -13.0768
            18  C1a C    31.7103  -13.0627
            19  C8x C    24.4510  -17.2807
            20  C8x C    24.4542  -18.6834
            21  C8x C    25.6704  -19.3822
            22  C8x C    26.8837  -18.6781
            23  C8x C    26.8807  -17.2754
            24  X   Cl   30.5200  -17.7800
            25  X   Cl   30.5200  -17.7800
BOND        23
            1    11  12 1
            2     1   2 1
            3    12  13 1
            4     5   6 1
            5     3  14 1
            6    14  15 1
            7     6   7 1
            8     7  16 1
            9     2   3 1
            10    8  17 2
            11    7   8 1
            12   12  18 1
            13    8   9 1
            14    3   4 1
            15    9  10 1
            16   16  19 2
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  16 1
            22   10  11 1
            23    4   5 1
BRACKET     1    28.9100  -18.6200   28.9100  -16.8000
            1    31.4300  -16.8000   31.4300  -18.6200
            1  2
  ORIGINAL  1   24
  REPEAT    1   25
///
ENTRY       D01760                      Drug
NAME        Ranimustine (JAN/INN);
            Cymerin (TN)
FORMULA     C10H18ClN3O7
EXACT_MASS  327.0833
MOL_WEIGHT  327.7188
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      Therapeutic category: 4219
            ATC code: L01AD07
            Product: D01760<JP>
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
            RNA
INTERACTION  
DBLINKS     CAS: 58994-96-0
            PubChem: 7848823
            ChEBI: 32089
            LigandBox: D01760
            NIKKAJI: J22.805B
ATOM        21
            1   C1y C    21.6593  -17.7529
            2   C1y C    22.8743  -18.4486
            3   C1y C    24.0860  -17.7420
            4   C1y C    24.0792  -16.3454
            5   O2x O    22.8642  -15.6496
            6   C1y C    21.6561  -16.3502
            7   C1b C    25.2850  -15.6489
            8   O1a O    25.3018  -18.4362
            9   O2a O    20.4420  -15.6526
            10  O1a O    20.4490  -18.4563
            11  O1a O    22.8799  -19.8488
            12  C1a C    19.2310  -16.3554
            13  N1b N    26.4941  -16.3490
            14  C5a C    27.7033  -15.6489
            15  N1c N    28.9125  -16.3490
            16  C1b C    30.1217  -15.6489
            17  O5a O    27.7033  -14.2488
            18  N2b N    28.9125  -17.7491
            19  C1b C    31.3350  -16.3475
            20  O3a O    27.6761  -18.4627
            21  X   Cl   32.5395  -15.6503
BOND        21
            1     4   5 1
            2     2  11 1 #Down
            3     5   6 1
            4     9  12 1
            5     6   1 1
            6     7  13 1
            7    13  14 1
            8     4   7 1 #Down
            9    14  15 1
            10    1   2 1
            11   15  16 1
            12    3   8 1 #Up
            13   14  17 2
            14    2   3 1
            15   15  18 1
            16    6   9 1 #Up
            17   16  19 1
            18    3   4 1
            19    1  10 1 #Up
            20   18  20 2
            21   19  21 1
///
ENTRY       D01761                      Drug
NAME        Ioxaglic acid (JAN/USP/INN);
            Hexabrix 320 (TN)
FORMULA     C24H21I6N5O8
EXACT_MASS  1268.5658
MOL_WEIGHT  1268.8791
REMARK      ATC code: V08AB03
            Chemical structure group: DG01179
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 59017-64-0
            PubChem: 7848824
            ChEBI: 31718
            LigandBox: D01761
            NIKKAJI: J11.163E
ATOM        43
            1   C6a C    19.4821  -14.2936
            2   O6a O    18.2700  -13.5917
            3   C8y C    19.4811  -15.6872
            4   C8y C    20.6979  -16.3875
            5   C8y C    20.6979  -17.7883
            6   C8y C    19.4819  -18.4886
            7   C8y C    18.2730  -17.7883
            8   C8y C    18.2730  -16.3875
            9   X   I    19.4802  -19.8894
            10  X   I    17.0594  -15.6882
            11  X   I    21.9107  -15.6867
            12  C5a C    17.0594  -18.4878
            13  N1b N    15.8519  -17.7813
            14  C1b C    14.6422  -18.4817
            15  O5a O    17.0548  -19.8885
            16  N1b N    21.9076  -18.4886
            17  C5a C    23.1174  -17.7954
            18  C1b C    24.3271  -18.4958
            19  O6a O    20.6959  -13.5944
            20  C1b C    13.4282  -17.7828
            21  O1a O    12.2159  -18.4846
            22  O5a O    23.1204  -16.3947
            23  N1b N    25.5409  -17.7969
            24  C5a C    26.7532  -18.4986
            25  C8y C    27.9671  -17.7998
            26  C8y C    29.1733  -18.5027
            27  C8y C    30.3871  -17.8039
            28  C8y C    30.3888  -16.4032
            29  C8y C    29.1765  -15.7013
            30  C8y C    28.0327  -16.4003
            31  N1c N    31.5994  -18.5058
            32  C1a C    31.5977  -19.9065
            33  C5a C    32.8133  -17.8068
            34  C1a C    34.0254  -18.5087
            35  O5a O    32.8149  -16.4060
            36  C5a C    29.1782  -14.3005
            37  O5a O    30.3922  -13.6017
            38  N1b N    27.9659  -13.5988
            39  C1a C    26.7521  -14.2976
            40  O5a O    26.7515  -19.8994
            41  X   I    29.1696  -19.9035
            42  X   I    31.6028  -15.7043
            43  X   I    26.7489  -15.7011
BOND        44
            1     5   6 1
            2    17  22 2
            3     4  11 1
            4    18  23 1
            5     5  16 1
            6    23  24 1
            7     6   7 2
            8    24  25 1
            9    16  17 1
            10    7  12 1
            11   17  18 1
            12    7   8 1
            13   12  13 1
            14   25  26 2
            15   26  27 1
            16   27  28 2
            17   28  29 1
            18   29  30 2
            19   30  25 1
            20    8   3 2
            21   27  31 1
            22   13  14 1
            23   31  32 1
            24    3   4 1
            25   31  33 1
            26    6   9 1
            27   33  34 1
            28    4   5 2
            29   33  35 2
            30   12  15 2
            31   29  36 1
            32    8  10 1
            33   36  37 2
            34   36  38 1
            35    1  19 1
            36   38  39 1
            37    3   1 1
            38   24  40 2
            39   14  20 1
            40   26  41 1
            41    1   2 2
            42   28  42 1
            43   20  21 1
            44   30  43 1
///
ENTRY       D01762                      Drug
NAME        Dipyrone (USAN);
            Sulpyrine hydrate (JP18);
            Metamizole sodium salt monohydrate;
            Sulpyrine (TN)
FORMULA     C13H16N3O4S. Na. H2O
EXACT_MASS  351.0865
MOL_WEIGHT  351.3539
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
REMARK      Same as: C13229
            Therapeutic category: 1144
            ATC code: N02BB02
            Chemical structure group: DG00827
            Product (DG00827): D01762<JP>
EFFICACY    Analgesic, Antipyretic
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 5907-38-0
            PubChem: 7848825
            ChEBI: 32169
            LigandBox: D01762
            NIKKAJI: J415.124K
ATOM        23
            1   Z   Na   34.6276  -16.2463 #+
            2   O0  O    38.7581  -16.1708
            3   C8x C    22.4700  -16.3800
            4   C8x C    22.4700  -17.7800
            5   C8x C    23.6824  -18.4800
            6   C8x C    24.8949  -17.7800
            7   C8y C    24.8949  -16.3800
            8   C8x C    23.6824  -15.6800
            9   N4y N    26.1260  -15.6690
            10  N4y N    26.1260  -14.2690
            11  C1a C    24.9065  -13.5648
            12  C8y C    27.4575  -16.1016
            13  C8y C    28.2804  -14.9690
            14  C8y C    27.4575  -13.8364
            15  N1c N    29.6800  -14.9690
            16  O5x O    27.8879  -17.4264
            17  C1a C    27.8813  -12.5314
            18  C1a C    30.3752  -13.5548
            19  C1b C    30.3847  -16.1897
            20  S4a S    31.7847  -16.1897
            21  O1d O    33.1847  -16.1897 #-
            22  O1d O    31.7848  -14.7700
            23  O1d O    31.7847  -17.5700
BOND        22
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10    9  12 1
            11   12  13 1
            12   13  14 2
            13   10  14 1
            14   13  15 1
            15   12  16 2
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   20  23 2
///
ENTRY       D01763                      Drug
NAME        Broxuridine (JAN/INN)
FORMULA     C9H11BrN2O5
EXACT_MASS  305.9851
MOL_WEIGHT  307.098
EFFICACY    Antineoplastic, Antimetabolite
DBLINKS     CAS: 59-14-3
            PubChem: 7848826
            PDB-CCD: U33
            LigandBox: D01763
            NIKKAJI: J2.335C
ATOM        17
            1   C1y C    24.0993  -15.6641
            2   N4y N    25.4385  -15.2372
            3   O2x O    22.9530  -14.7927
            4   C1x C    23.6842  -16.9623
            5   C1y C    21.8244  -15.6347
            6   C1y C    22.2629  -16.9623
            7   C1b C    20.4910  -15.2138
            8   O1a O    19.4559  -16.1552
            9   O1a O    21.4433  -18.0964
            10  C8y C    26.6786  -15.9022
            11  N4x N    27.8664  -15.1611
            12  C8y C    27.8884  -13.7619
            13  C8y C    26.5827  -13.1039
            14  C8x C    25.3950  -13.8450
            15  X   Br   26.5882  -11.6924
            16  O5x O    29.0531  -13.0575
            17  O5x O    26.6541  -17.2890
BOND        18
            1     3   5 1
            2     4   6 1
            3     5   7 1 #Up
            4     7   8 1
            5     5   6 1
            6     1   2 1 #Up
            7     1   3 1
            8     1   4 1
            9     6   9 1 #Down
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    2  14 1
            16   13  15 1
            17   12  16 2
            18   10  17 2
///
ENTRY       D01764                      Drug
NAME        Diflucortolone valerate (JP18);
            Afusona (TN)
FORMULA     C27H36F2O5
EXACT_MASS  478.2531
MOL_WEIGHT  478.5685
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AC06 D07XC04
            Chemical structure group: DG00417
            Product (DG00417): D01764<JP>
            Product (mixture): D04692<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 59198-70-8
            PubChem: 7848827
            ChEBI: 31484
            LigandBox: D01764
            NIKKAJI: J12.073A
ATOM        34
            1   C1b C    31.8654  -12.1970
            2   O7a O    30.7091  -12.8841
            3   C7a C    29.5392  -12.2312
            4   C1b C    28.3829  -12.9181
            5   O6a O    29.5211  -10.8846
            6   C5a C    33.0353  -12.8500
            7   C2x C    26.0133  -17.3146
            8   C5x C    26.0133  -18.6613
            9   C2x C    27.1823  -19.3347
            10  C2x C    27.1823  -16.6413
            11  C1z C    28.3446  -17.3146
            12  C2y C    28.3387  -18.6613
            13  C1y C    29.5022  -19.3398
            14  C1x C    30.6714  -18.6713
            15  C1z C    29.5138  -16.6464
            16  C1y C    30.6714  -17.3275
            17  C1x C    30.6935  -14.6412
            18  C1y C    29.5247  -15.3033
            19  C1z C    31.8512  -15.3221
            20  C1y C    31.8351  -16.6614
            21  C1x C    34.1542  -16.6895
            22  C1y C    34.1706  -15.3504
            23  C1y C    33.0189  -14.6668
            24  C1a C    31.8422  -13.9751
            25  O1a O    28.3641  -14.6202
            26  C1a C    28.3325  -15.9679
            27  C1a C    35.3449  -14.6911
            28  X   F    29.5026  -17.9880
            29  X   F    29.4887  -20.6814
            30  O5x O    24.8473  -19.3354
            31  O5a O    34.2023  -12.1923
            32  C1b C    27.1512  -12.2268
            33  C1b C    25.9439  -12.9435
            34  C1a C    24.7458  -12.2709
BOND        37
            1     3   4 1
            2     1   2 1
            3     6   1 1
            4    15  16 1
            5    16  20 1
            6    19  17 1
            7    17  18 1
            8    18  15 1
            9     7   8 1
            10    8   9 1
            11    9  12 2
            12   11  10 1
            13   19  20 1
            14   21  22 1
            15   22  23 1
            16   23  19 1
            17   20  21 1
            18   23   6 1 #Up
            19   10   7 2
            20   19  24 1 #Up
            21    2   3 1
            22    3   5 2
            23   18  25 1 #Up
            24   11  26 1 #Up
            25   22  27 1 #Down
            26   11  12 1
            27   12  13 1
            28   15  28 1 #Down
            29   13  14 1
            30   13  29 1 #Down
            31   14  16 1
            32    8  30 2
            33   15  11 1
            34    6  31 2
            35    4  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D01765                      Drug
NAME        Proglumetacin maleate (JAN);
            Miridacin (TN)
FORMULA     C46H58ClN5O8. (C4H4O4)2
EXACT_MASS  1075.4193
MOL_WEIGHT  1076.5787
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      Therapeutic category: 1145
            ATC code: M01AB14
            Chemical structure group: DG00750
            Product (DG00750): D01765<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Indole acetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 59209-40-4
            PubChem: 7848828
            ChEBI: 32057
            LigandBox: D01765
            NIKKAJI: J352.947I
ATOM        76
            1   C8y C    12.9204  -21.0220
            2   C8y C    12.9835  -22.4726
            3   C1a C    14.1756  -23.2039
            4   C7a C    15.4378  -21.0408
            5   C1b C    14.1826  -20.3025
            6   C8y C    10.6203  -22.3593
            7   C8y C    10.6203  -21.0268
            8   N4y N    11.7795  -23.0290
            9   C8x C     9.4551  -23.0174
            10  C8x C     9.4551  -20.3512
            11  C8x C     8.3144  -22.3593
            12  C8y C     8.3144  -21.0268
            13  O2a O     7.1745  -20.3755
            14  C1a C     6.0268  -21.0452
            15  O7a O    16.6998  -20.3149
            16  C1b C    17.9555  -21.0519
            17  C1b C    19.2042  -20.3246
            18  N1y N    20.4594  -21.0499
            19  C1x C    20.4589  -22.4998
            20  C1x C    21.7142  -23.2250
            21  N1y N    22.9702  -22.5005
            22  C1x C    22.9707  -21.0505
            23  C1x C    21.7153  -20.3254
            24  C1b C    24.1657  -23.1914
            25  C1b C    25.3553  -22.5005
            26  C1b C    26.5478  -23.1909
            27  O7a O    27.7403  -22.5005
            28  C7a C    28.9330  -23.1909
            29  C1b C    30.1255  -22.5005
            30  C1b C    31.3181  -23.1909
            31  C1c C    32.5107  -22.5005
            32  C5a C    33.7032  -23.1909
            33  N1c N    34.8958  -22.5005
            34  C1b C    36.0884  -23.1909
            35  C1b C    37.2810  -22.5005
            36  O6a O    28.9330  -24.5718
            37  N1b N    32.5107  -21.1196
            38  C5a C    31.3147  -20.4292
            39  C8y C    31.3147  -19.0483
            40  C8x C    32.5127  -18.3614
            41  C8x C    32.5127  -16.9804
            42  C8x C    31.3168  -16.2901
            43  C8x C    30.1210  -16.9804
            44  C8x C    30.1210  -18.3614
            45  O5a O    30.1190  -21.1196
            46  O5a O    33.7032  -24.5718
            47  C1a C    38.4778  -23.1895
            48  C1b C    34.8958  -21.1196
            49  C1b C    36.0917  -20.4292
            50  C1a C    36.0917  -19.0483
            51  O6a O    15.5007  -22.3936
            52  C5a C    11.7538  -24.3252
            53  C8y C    10.6223  -25.0204
            54  C8x C     9.4404  -24.2602
            55  C8x C     8.2067  -25.0133
            56  C8y C     8.2085  -26.3979
            57  C8x C     9.4260  -27.0986
            58  C8x C    10.6241  -26.4049
            59  X   Cl    7.0468  -27.0707
            60  O5a O    13.0678  -25.0141
            61  C6a C    15.3328  -17.9046
            62  C2b C    14.6549  -16.7427
            63  O6a O    14.6607  -19.0720
            64  O6a O    16.6748  -17.8987
            65  C2b C    13.0440  -16.7483
            66  C6a C    12.3788  -17.9159
            67  O6a O    11.0296  -17.9159
            68  O6a O    13.0554  -19.0777
            69  C6a C    15.3328  -17.9046
            70  C2b C    14.6549  -16.7427
            71  C2b C    13.0440  -16.7483
            72  C6a C    12.3788  -17.9159
            73  O6a O    11.0296  -17.9159
            74  O6a O    13.0554  -19.0777
            75  O6a O    14.6607  -19.0720
            76  O6a O    16.6748  -17.8987
BOND        78
            1    25  26 1
            2     9  11 2
            3    26  27 1
            4    10  12 2
            5    27  28 1
            6    28  29 1
            7    29  30 1
            8    12  13 1
            9    30  31 1
            10   31  32 1
            11   32  33 1
            12   13  14 1
            13   33  34 1
            14   34  35 1
            15   28  36 2
            16   31  37 1
            17   37  38 1
            18   11  12 1
            19   38  39 1
            20    4   5 1
            21    4  15 1
            22    5   1 1
            23   39  40 2
            24   40  41 1
            25   41  42 2
            26   42  43 1
            27   43  44 2
            28   44  39 1
            29   38  45 2
            30   15  16 1
            31   32  46 2
            32   35  47 1
            33   16  17 1
            34   33  48 1
            35    1   2 2
            36   48  49 1
            37   17  18 1
            38   49  50 1
            39    2   3 1
            40    6   7 2
            41    6   8 1
            42    6   9 1
            43    7   1 1
            44   18  19 1
            45   19  20 1
            46   20  21 1
            47   21  22 1
            48   22  23 1
            49   23  18 1
            50    7  10 1
            51   21  24 1
            52    8   2 1
            53   24  25 1
            54    4  51 2
            55    8  52 1
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   56  57 1
            61   57  58 2
            62   53  58 1
            63   56  59 1
            64   52  60 2
            65   61  62 1
            66   61  63 1
            67   61  64 2
            68   62  65 2
            69   65  66 1
            70   66  67 1
            71   66  68 2
            72   69  70 1
            73   69  75 1
            74   69  76 2
            75   70  71 2
            76   71  72 1
            77   72  73 1
            78   72  74 2
BRACKET     1     9.5900  -19.6000    9.5900  -16.1700
            1    17.1500  -16.1700   17.1500  -19.6000
            1  2
  ORIGINAL  1   61  62  65  66  67  68  63  64
  REPEAT    1   69  70  71  72  73  74  75  76
///
ENTRY       D01766                      Drug
NAME        Camostat mesilate (JP18);
            Camostat mesylate;
            Camostat monomethanesulfonate;
            Foipan (TN)
FORMULA     C20H22N4O5. CH4SO3
EXACT_MASS  494.1471
MOL_WEIGHT  494.5181
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01990  Serine protease inhibitor
REMARK      Therapeutic category: 3999
            ATC code: B02AB04
            Chemical structure group: DG00165
            Product (DG00165): D01766<JP>
EFFICACY    Anti-inflammatory, Serine protease inhibitor
TARGET      serine proteases
INTERACTION  
DBLINKS     CAS: 59721-29-8
            PubChem: 7848829
            ChEBI: 31347
            LigandBox: D01766
            NIKKAJI: J348.425D
ATOM        34
            1   C8y C    23.1596  -14.4202
            2   C8x C    23.1667  -13.0188
            3   C8x C    21.9567  -12.3120
            4   C8y C    20.7394  -13.0064
            5   C8x C    20.7325  -14.4079
            6   C8x C    21.9424  -15.1147
            7   N1b N    19.5294  -12.2996
            8   C2c C    18.3123  -12.9942
            9   N2a N    17.1023  -12.2874
            10  N1a N    18.3052  -14.3955
            11  C7a C    24.3699  -15.1208
            12  O7a O    25.5801  -14.4271
            13  C8y C    26.7903  -15.1278
            14  O6a O    24.3668  -16.5222
            15  C8x C    28.0023  -14.4300
            16  C8x C    29.2125  -15.1307
            17  C8y C    29.2108  -16.5291
            18  C8x C    27.9989  -17.2269
            19  C8x C    26.7887  -16.5262
            20  C1b C    30.4282  -17.2228
            21  C7a C    31.6385  -16.5291
            22  O7a O    32.8487  -17.2298
            23  C1b C    34.0590  -16.5363
            24  C5a C    35.2692  -17.2369
            25  N1c N    36.4795  -16.5434
            26  C1a C    37.6897  -17.2441
            27  O6a O    31.6415  -15.1278
            28  O5a O    35.2662  -18.6383
            29  C1a C    36.4825  -15.1421
            30  S4a S    19.7909  -18.0502
            31  C1a C    18.3910  -18.0327
            32  O1d O    21.1908  -18.0444
            33  O1d O    19.7909  -16.6387
            34  O1d O    19.7851  -19.4559
BOND        34
            1     1   2 2
            2    13  15 2
            3    15  16 1
            4    16  17 2
            5    17  18 1
            6    18  19 2
            7    19  13 1
            8     8   9 2
            9    17  20 1
            10    2   3 1
            11   20  21 1
            12    8  10 1
            13   21  22 1
            14    3   4 2
            15   22  23 1
            16    1  11 1
            17   23  24 1
            18    4   5 1
            19   24  25 1
            20   11  12 1
            21   25  26 1
            22    5   6 2
            23   21  27 2
            24   12  13 1
            25   24  28 2
            26    6   1 1
            27   25  29 1
            28   11  14 2
            29    4   7 1
            30    7   8 1
            31   30  31 1
            32   30  32 1
            33   30  33 2
            34   30  34 2
///
ENTRY       D01767                      Drug
NAME        Tenoxicam (JAN/USAN/INN);
            Tilcotil (TN)
FORMULA     C13H11N3O4S2
EXACT_MASS  337.0191
MOL_WEIGHT  337.3741
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M01AC02
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Oxicams
            nonsteroidal antiinflammatory drugs (NSAID)
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            PTGS1 (COX1) [HSA:5742] [KO:K00509]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 59804-37-4
            PubChem: 7848830
            ChEBI: 32192
            LigandBox: D01767
            NIKKAJI: J18.532I
ATOM        22
            1   S2x S    22.9655  -19.9925
            2   N4y N    24.1749  -19.2919
            3   C8y C    24.1749  -17.8906
            4   C8y C    22.9655  -17.1899
            5   C5a C    25.3797  -17.1899
            6   N1b N    26.5899  -17.8906
            7   C8y C    27.8001  -17.1899
            8   O5a O    25.3783  -15.7886
            9   N5x N    29.0120  -17.8877
            10  C8x C    30.2222  -17.1870
            11  C8x C    30.2205  -15.7886
            12  C8x C    29.0086  -15.0909
            13  C8x C    27.7984  -15.7915
            14  O3c O    21.7421  -20.6861
            15  O3c O    24.1695  -20.6932
            16  C8y C    21.7490  -19.2919
            17  C8y C    21.7458  -17.8901
            18  S2x S    20.4116  -17.4600
            19  C8x C    19.5905  -18.5960
            20  C8x C    20.4170  -19.7282
            21  O1a O    22.9682  -15.7886
            22  C1a C    25.3890  -19.9917
BOND        24
            1    16   1 1
            2     7   9 2
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13   7 1
            8     5   6 1
            9     1  14 2
            10    1   2 1
            11    1  15 2
            12    6   7 1
            13    2   3 1
            14    5   8 2
            15    3   4 2
            16    4  17 1
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  16 1
            22    4  21 1
            23    3   5 1
            24    2  22 1
///
ENTRY       D01768                      Drug
NAME        Benoxinate hydrochloride (USP);
            Oxybuprocaine hydrochloride (JP18);
            Benoxil (TN)
FORMULA     C17H28N2O3. HCl
EXACT_MASS  344.1867
MOL_WEIGHT  344.8768
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Therapeutic category: 1313
            ATC code: D04AB03 S01HA02
            Chemical structure group: DG00392
            Product (DG00392): D01768<JP>
            Product (mixture): D11645<US>
EFFICACY    Anesthetic (topical)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 5987-82-6
            PubChem: 7848831
            ChEBI: 31260
            LigandBox: D01768
            NIKKAJI: J231.218B
ATOM        23
            1   C8y C    29.6264  -16.7756
            2   C8y C    29.6264  -15.3737
            3   C8x C    30.8434  -14.6727
            4   C8x C    32.0533  -15.3737
            5   C8y C    32.0533  -16.7756
            6   C8x C    30.8434  -17.4765
            7   C7a C    33.2586  -17.4765
            8   O7a O    34.4693  -16.7756
            9   C1b C    35.6801  -17.4765
            10  C1b C    36.8908  -16.7756
            11  N1c N    38.1015  -17.4765
            12  C1b C    39.3123  -16.7756
            13  C1a C    40.5230  -17.4765
            14  O6a O    33.2572  -18.8784
            15  C1b C    38.1015  -18.8784
            16  C1a C    39.3157  -19.5794
            17  N1a N    28.4126  -14.6720
            18  O2a O    28.4126  -17.4770
            19  C1b C    27.1978  -16.7825
            20  C1b C    25.9870  -17.4835
            21  C1b C    24.7763  -16.7897
            22  C1a C    23.5656  -17.4906
            23  X   Cl   40.0158  -14.7191
BOND        22
            1    10  11 1
            2     4   5 1
            3    11  12 1
            4     5   6 2
            5    12  13 1
            6     6   1 1
            7     7  14 2
            8    11  15 1
            9     5   7 1
            10   15  16 1
            11    2  17 1
            12    7   8 1
            13    1  18 1
            14    1   2 2
            15   18  19 1
            16    8   9 1
            17   19  20 1
            18    2   3 1
            19   20  21 1
            20    9  10 1
            21   21  22 1
            22    3   4 2
///
ENTRY       D01769                      Drug
NAME        Vindesine sulfate (JAN/USAN);
            Fildesin (TN)
FORMULA     C43H55N5O7. H2SO4
EXACT_MASS  851.3775
MOL_WEIGHT  852.0046
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4240
            ATC code: L01CA03
            Chemical structure group: DG00691
            Product (DG00691): D01769<JP>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Semisynthetic vinblastine derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 59917-39-4
            PubChem: 7848832
            ChEBI: 32295
            LigandBox: D01769
            NIKKAJI: J277.863G J300.718I
ATOM        60
            1   S4a S    35.2967  -18.7069
            2   O1d O    35.2898  -17.3138
            3   O1d O    35.2898  -20.1001
            4   O1d O    36.6898  -18.7069
            5   O1d O    33.9036  -18.7000
            6   C1z C    32.4769  -23.9191
            7   C1y C    33.6075  -23.2524
            8   C1y C    32.4827  -25.2239
            9   C8y C    30.2271  -23.9191
            10  C1x C    31.6420  -22.8407
            11  C1z C    34.7500  -23.9134
            12  N1y N    33.5959  -21.9303
            13  C1z C    33.6191  -25.8733
            14  N1y N    31.3462  -25.8733
            15  C8y C    30.2271  -25.2239
            16  C8x C    29.0905  -23.2697
            17  C1x C    32.3030  -21.9250
            18  C1y C    34.6916  -25.2297
            19  C2x C    35.8807  -23.2408
            20  C1b C    35.8459  -24.5455
            21  C1x C    34.7441  -21.2693
            22  C5a C    34.5122  -27.0521
            23  O1a O    33.1263  -27.7753
            24  C1a C    31.3326  -27.2491
            25  C8x C    29.0905  -25.8792
            26  C8y C    27.9830  -23.9134
            27  O1a O    37.1932  -26.0776
            28  C2x C    35.8864  -21.9187
            29  C1a C    36.9591  -23.9077
            30  N1a N    34.5014  -28.3220
            31  C8y C    27.9830  -25.2239
            32  C1z C    25.5581  -21.7439
            33  O2a O    26.8697  -25.8617
            34  C8y C    24.4333  -20.9843
            35  C1x C    26.8221  -21.0076
            36  C7a C    25.1986  -23.0429
            37  C1a C    25.7565  -25.2122
            38  C8y C    24.4333  -19.6391
            39  N4x N    23.3083  -21.6570
            40  C1y C    26.8221  -19.7203
            41  O7a O    23.7607  -23.5010
            42  O6a O    26.0277  -24.0751
            43  C8y C    22.1196  -19.6391
            44  C1x C    23.7084  -18.5373
            45  C8y C    22.1196  -20.9843
            46  C1x C    25.6857  -19.1057
            47  C1x C    27.9060  -18.9027
            48  C1a C    22.8908  -24.9216
            49  C8x C    20.9773  -18.9724
            50  C1x C    24.4795  -17.5516
            51  C8x C    20.9773  -21.6570
            52  N1y N    25.6857  -17.8647
            53  C1z C    27.9471  -17.7605
            54  C8x C    19.8988  -19.6391
            55  C8x C    19.8988  -20.9843
            56  C1x C    26.8164  -17.1110
            57  C1b C    29.4548  -18.2881
            58  O1a O    28.7879  -16.4673
            59  C1a C    30.5158  -17.6503
            60  O5a O    35.8176  -26.5198
BOND        67
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     6  10 1 #Up
            9     7  11 1
            10    7  12 1
            11    8  13 1
            12    8  14 1
            13    9  15 2
            14    9  16 1
            15   10  17 1
            16   11  18 1
            17   11  19 1
            18   11  20 1 #Down
            19   12  21 1
            20   13  22 1 #Down
            21   13  23 1 #Up
            22   14  24 1
            23   15  25 1
            24   16  26 2
            25   18  27 1 #Up
            26   19  28 2
            27   20  29 1
            28   22  30 1
            29   25  31 2
            30   32  26 1 #Down
            31   31  33 1
            32   32  34 1
            33   32  35 1
            34   32  36 1 #Up
            35   33  37 1
            36   34  38 2
            37   34  39 1
            38   35  40 1
            39   36  41 1
            40   36  42 2
            41   38  43 1
            42   38  44 1
            43   39  45 1
            44   40  46 1 #Down
            45   40  47 1
            46   41  48 1
            47   43  49 1
            48   44  50 1
            49   45  51 1
            50   52  46 1 #Down
            51   47  53 1
            52   49  54 2
            53   51  55 2
            54   52  56 1
            55   53  57 1 #Down
            56   53  58 1 #Up
            57   57  59 1
            58   12  17 1
            59   13  18 1
            60   14  15 1
            61   21  28 1
            62   26  31 1
            63   43  45 2
            64   50  52 1
            65   53  56 1
            66   54  55 1
            67   22  60 2
///
ENTRY       D01770                      Drug
NAME        Malotilate (JAN/USAN/INN);
            Kantec (TN)
FORMULA     C12H16O4S2
EXACT_MASS  288.049
MOL_WEIGHT  288.383
EFFICACY    Liver function improving agent
DBLINKS     CAS: 59937-28-9
            PubChem: 7848833
            ChEBI: 31798
            LigandBox: D01770
            NIKKAJI: J18.323G
ATOM        18
            1   S2x S    23.3648  -22.1463
            2   C8y C    23.7989  -20.8137
            3   S2x S    22.6675  -19.9907
            4   C8x C    21.5291  -20.8137
            5   C8x C    21.9630  -22.1463
            6   C2c C    25.0059  -20.1106
            7   C7a C    26.2175  -20.8079
            8   O7a O    27.4290  -20.1106
            9   C1c C    28.6404  -20.8079
            10  C1a C    29.8520  -20.1106
            11  C7a C    25.0059  -18.7160
            12  O7a O    26.2175  -18.0115
            13  C1c C    26.2175  -16.6169
            14  C1a C    27.4290  -15.9196
            15  O6a O    26.2804  -22.2095
            16  C1a C    28.6335  -22.2095
            17  O6a O    23.7874  -18.0115
            18  C1a C    24.9990  -15.9196
BOND        18
            1     8   9 1
            2     4   5 2
            3     9  10 1
            4     5   1 1
            5     6  11 1
            6    11  12 1
            7     2   6 2
            8    12  13 1
            9     1   2 1
            10   13  14 1
            11    6   7 1
            12    7  15 2
            13    2   3 1
            14    9  16 1
            15    7   8 1
            16   11  17 2
            17    3   4 1
            18   13  18 1
///
ENTRY       D01771                      Drug
NAME        Proxyphylline (JAN/INN);
            Monophyllin (TN)
FORMULA     C10H14N4O3
EXACT_MASS  238.1066
MOL_WEIGHT  238.2432
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      Therapeutic category: 2115
            ATC code: R03DA03
            Product: D01771<JP>
EFFICACY    Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2 [HSA:135 136] [KO:K04266 K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 603-00-9
            PubChem: 7848834
            ChEBI: 32070
            LigandBox: D01771
            NIKKAJI: J2.074E
ATOM        17
            1   N4y N    31.3993  -16.0548
            2   C8y C    32.7383  -16.4757
            3   C8y C    32.7500  -17.8791
            4   C8y C    33.9664  -15.7800
            5   N4y N    33.9664  -18.5809
            6   N5x N    31.4167  -18.3294
            7   N4y N    35.1709  -16.4816
            8   O5x O    33.9664  -14.3824
            9   C8x C    30.5805  -17.2008
            10  C8y C    35.1709  -17.8791
            11  C1a C    33.9664  -19.9785
            12  C1a C    36.3814  -15.7857
            13  O5x O    36.3814  -18.5809
            14  C1b C    31.3993  -14.6548
            15  C1c C    30.1998  -13.9618
            16  C1a C    28.9792  -14.6662
            17  O1a O    30.2008  -12.5303
BOND        18
            1     2   3 2
            2     2   4 1
            3     2   1 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     1   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
///
ENTRY       D01772                      Drug
NAME        Ether (JP18/USP);
            Diethyl ether
FORMULA     C4H10O
EXACT_MASS  74.0732
MOL_WEIGHT  74.1216
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
REMARK      Same as: C13240
            ATC code: N01AA01
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 60-29-7
            PubChem: 7848835
            ChEBI: 35702
            PDB-CCD: ETZ
            LigandBox: D01772
            NIKKAJI: J1.925I
ATOM        5
            1   C1a C    19.3362  -16.6839
            2   C1b C    20.5493  -17.3862
            3   O2a O    21.7625  -16.6910
            4   C1b C    22.9756  -17.3934
            5   C1a C    24.1887  -16.6980
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 1
            4     4   5 1
///
ENTRY       D01773                      Drug
NAME        Oxatomide (JAN/USAN/INN);
            Celtect (TN)
FORMULA     C27H30N4O
EXACT_MASS  426.242
MOL_WEIGHT  426.5533
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            ATC code: R06AE06
            Product: D01773<JP>
EFFICACY    Antiallergic, Antiasthmatic
TARGET      ALOX5 [HSA:240] [KO:K00461]
INTERACTION  
DBLINKS     CAS: 60607-34-3
            PubChem: 7848836
            ChEBI: 31943
            LigandBox: D01773
            NIKKAJI: J18.379B
ATOM        32
            1   C8x C    27.0044  -21.8136
            2   C8x C    27.0044  -23.2147
            3   C8x C    28.2206  -23.9152
            4   C8x C    29.4298  -23.2147
            5   C8y C    29.4298  -21.8136
            6   C8x C    28.2206  -21.1131
            7   C1c C    30.6435  -21.1140
            8   C8y C    31.8564  -21.8153
            9   N1y N    30.6447  -19.7129
            10  C8x C    31.8497  -23.2145
            11  C8x C    33.0626  -23.9159
            12  C8x C    34.2765  -23.2162
            13  C8x C    34.2775  -21.8152
            14  C8x C    33.0647  -21.1138
            15  C1x C    31.8594  -19.0170
            16  C1x C    31.8604  -17.6160
            17  N1y N    30.6476  -16.9144
            18  C1x C    29.4338  -17.6141
            19  C1x C    29.4328  -19.0151
            20  C1b C    30.6488  -15.5134
            21  C1b C    31.8625  -14.8139
            22  C1b C    33.0761  -15.5158
            23  N4y N    34.3034  -14.8080
            24  C8y C    34.3034  -13.4080
            25  C8y C    35.6349  -15.2406
            26  C8y C    36.4578  -14.1080
            27  N4x N    35.6349  -12.9754
            28  O5x O    33.1838  -12.5950
            29  C8x C    37.8696  -14.1077
            30  C8x C    38.5842  -15.3441
            31  C8x C    37.8873  -16.5523
            32  C8x C    36.4704  -16.5533
BOND        36
            1     7   8 1
            2     2   3 1
            3     7   9 1
            4     9  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8    18  19 1
            9    19   9 1
            10    3   4 2
            11   17  20 1
            12    4   5 1
            13   20  21 1
            14    5   6 2
            15    6   1 1
            16    8  10 2
            17   10  11 1
            18   11  12 2
            19   12  13 1
            20   13  14 2
            21   14   8 1
            22    5   7 1
            23    1   2 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   24  27 1
            31   24  28 2
            32   26  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  25 1
///
ENTRY       D01774                      Drug
NAME        Iodipamide (USP);
            Adipiodone (JAN/INN)
FORMULA     C20H14I6N2O6
EXACT_MASS  1139.512
MOL_WEIGHT  1139.7618
REMARK      ATC code: V08AC04
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 606-17-7
            PubChem: 7848837
            ChEBI: 31176
            PDB-CCD: IDB
            LigandBox: D01774
            NIKKAJI: J7.001G
ATOM        34
            1   C6a C    34.2338  -21.1630
            2   O6a O    33.0201  -21.8617
            3   O6a O    35.4457  -21.8648
            4   C8y C    34.2198  -19.7626
            5   C8y C    32.9333  -19.0624
            6   C8y C    32.9333  -17.6620
            7   C8y C    34.1491  -16.9618
            8   C8x C    35.3577  -17.6620
            9   C8y C    35.3577  -19.0624
            10  X   I    31.7209  -19.7633
            11  X   I    36.5708  -19.7618
            12  X   I    34.1508  -15.5614
            13  N1b N    31.7178  -16.9367
            14  C6a C    20.8133  -13.4128
            15  O6a O    22.0270  -12.7141
            16  O6a O    19.6015  -12.7111
            17  C8y C    20.8123  -14.8061
            18  C8y C    22.0289  -15.5063
            19  C8y C    22.0289  -16.9067
            20  C8y C    20.8132  -17.6069
            21  C8x C    19.6046  -16.9067
            22  C8y C    19.6046  -15.5063
            23  X   I    20.8115  -19.0073
            24  X   I    18.3912  -14.8071
            25  X   I    23.2414  -14.8055
            26  N1b N    23.2383  -17.6069
            27  C5a C    24.4478  -16.9138
            28  C1b C    25.6572  -17.6140
            29  C1b C    26.8666  -16.9209
            30  O5a O    24.4510  -15.5134
            31  C1b C    28.0773  -17.6250
            32  C1b C    29.2923  -16.9287
            33  C5a C    30.5028  -17.6330
            34  O5a O    30.4982  -19.0332
BOND        35
            1     7   8 2
            2     8   9 1
            3     9   4 2
            4     1   3 2
            5     1   4 1
            6     1   2 1
            7     4   5 1
            8     5  10 1
            9     5   6 2
            10   18  25 1
            11   19  26 1
            12   20  21 2
            13   26  27 1
            14   27  28 1
            15   21  22 1
            16   28  29 1
            17   22  17 2
            18   17  18 1
            19   20  23 1
            20   18  19 2
            21   22  24 1
            22   27  30 2
            23   17  14 1
            24   14  15 1
            25   14  16 2
            26   19  20 1
            27    9  11 1
            28   29  31 1
            29    7  12 1
            30   31  32 1
            31    6   7 1
            32   32  33 1
            33   33  13 1
            34    6  13 1
            35   33  34 2
///
ENTRY       D01775                      Drug
NAME        Bifonazole (JP18/USAN/INN);
            Mycospor (TN)
FORMULA     C22H18N2
EXACT_MASS  310.147
MOL_WEIGHT  310.3917
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Therapeutic category: 2655
            ATC code: D01AC10
            Product: D01775<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 60628-96-8
            PubChem: 7848838
            ChEBI: 31286
            LigandBox: D01775
            NIKKAJI: J17.988D
ATOM        24
            1   C8x C    19.4161  -17.3948
            2   C8y C    19.4161  -18.7956
            3   C8x C    20.6322  -19.4960
            4   C8x C    21.8411  -18.7956
            5   C8y C    21.8411  -17.3948
            6   C8x C    20.6322  -16.6944
            7   C1c C    23.0546  -16.6953
            8   C8y C    24.2673  -17.3967
            9   C8x C    24.2606  -18.7954
            10  C8x C    25.4733  -19.4967
            11  C8x C    26.6870  -18.7973
            12  C8x C    26.6880  -17.3965
            13  C8x C    25.4753  -16.6951
            14  N4y N    23.0558  -15.2945
            15  C8x C    24.1890  -14.4800
            16  C8x C    23.7570  -13.1473
            17  N5x N    22.3562  -13.1464
            18  C8x C    21.9224  -14.4783
            19  C8y C    18.2033  -19.4967
            20  C8x C    16.9927  -18.7932
            21  C8x C    15.7798  -19.4943
            22  C8x C    15.7807  -20.8951
            23  C8x C    16.9942  -21.5948
            24  C8x C    18.2069  -20.8939
BOND        27
            1    10  11 2
            2    11  12 1
            3    12  13 2
            4    13   8 1
            5     7  14 1
            6     5   7 1
            7     1   2 2
            8     7   8 1
            9     2   3 1
            10   14  15 1
            11   15  16 2
            12   16  17 1
            13   17  18 2
            14   18  14 1
            15    3   4 2
            16    2  19 1
            17    4   5 1
            18    5   6 2
            19    6   1 1
            20    8   9 2
            21    9  10 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  19 1
///
ENTRY       D01776                      Drug
NAME        Antipyrine (JP18/USP);
            Phenazone (INN)
FORMULA     C11H12N2O
EXACT_MASS  188.095
MOL_WEIGHT  188.2258
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
REMARK      Same as: C13244
            ATC code: N02BB01 S02DA03
EFFICACY    Analgesic
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 60-80-0
            PubChem: 7848839
            ChEBI: 31225
            LigandBox: D01776
            NIKKAJI: J2.340J
ATOM        14
            1   C8x C    25.3400  -15.8900
            2   C8x C    25.3400  -17.2900
            3   C8x C    26.5300  -17.9900
            4   C8x C    27.7900  -17.2900
            5   C8y C    27.7900  -15.8900
            6   C8x C    26.5300  -15.1900
            7   N4y N    28.9800  -15.1900
            8   N4y N    28.9800  -13.7900
            9   C1a C    27.7900  -13.0900
            10  C8y C    30.3100  -15.6100
            11  C8x C    31.1500  -14.4900
            12  C8y C    30.3100  -13.3700
            13  C1a C    30.7300  -12.0400
            14  O5x O    30.7300  -16.9400
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14   12  13 1
            15   10  14 2
///
ENTRY       D01778                      Drug
NAME        Bromhexine hydrochloride (JP18/USAN);
            Bisolvon (TN)
FORMULA     C14H20Br2N2. HCl
EXACT_MASS  409.976
MOL_WEIGHT  412.5909
REMARK      Therapeutic category: 2234
            ATC code: R05CB02
            Chemical structure group: DG01070
            Product (DG01070): D01778<JP>
EFFICACY    Expectorant, Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 611-75-6
            PubChem: 7848840
            ChEBI: 31303
            LigandBox: D01778
            NIKKAJI: J402.609H
ATOM        19
            1   X   Cl   33.5857  -19.6940
            2   C8y C    22.6800  -17.9900
            3   C8x C    22.6800  -19.3900
            4   C8y C    23.9400  -20.0900
            5   C8y C    25.1300  -19.3900
            6   C8y C    25.1300  -17.9900
            7   C8x C    23.9400  -17.2900
            8   N1a N    26.3900  -20.0900
            9   X   Br   23.9400  -21.4900
            10  X   Br   21.4900  -17.2900
            11  C1b C    26.3900  -17.2900
            12  N1c N    27.5800  -17.9900
            13  C1y C    28.7700  -17.2900
            14  C1x C    29.9600  -17.9900
            15  C1x C    31.1500  -17.2900
            16  C1x C    31.1500  -15.8900
            17  C1x C    29.9600  -15.1900
            18  C1x C    28.7700  -15.8900
            19  C1a C    27.5800  -19.3900
BOND        19
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     4   9 1
            9     2  10 1
            10    6  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   12  19 1
///
ENTRY       D01779                      Drug
NAME        Sodium acetate (USP);
            Sodium acetate hydrate (JP18);
            Sodium acetate trihydrate;
            Sodium acetate (TN)
FORMULA     C2H3O2. 3H2O. Na
EXACT_MASS  136.0348
MOL_WEIGHT  136.0796
REMARK      ATC code: B05XA08
            Product: D01779<US>
EFFICACY    Pharmaceutic aid (in dialysis solutions)
DBLINKS     CAS: 6131-90-4
            PubChem: 7848841
            ChEBI: 32138
            LigandBox: D01779
            NIKKAJI: J138.853C
ATOM        8
            1   C1a C    22.5027  -19.1590
            2   C6a C    23.7151  -18.4590
            3   O6a O    24.9276  -19.1590 #-
            4   O6a O    23.7151  -17.0590
            5   Z   Na   26.7945  -19.2084 #+
            6   O0  O    31.6596  -18.5510
            7   O0  O    31.6596  -18.5510
            8   O0  O    31.6596  -18.5510
BOND        3
            1     2   4 2
            2     1   2 1
            3     2   3 1
BRACKET     1    29.4000  -19.6000   29.4000  -17.5700
            1    32.4100  -17.5700   32.4100  -19.6000
            1  3
  ORIGINAL  1    6
  REPEAT    1    7   8
///
ENTRY       D01780                      Drug
NAME        Sodium carbonate hydrate (JP18)
FORMULA     CO3. 10H2O. 2Na
EXACT_MASS  286.0699
MOL_WEIGHT  286.1412
EFFICACY    Pharmaceutic aid (alkalizing)
DBLINKS     CAS: 6132-02-1
            PubChem: 7848842
            ChEBI: 32141
            LigandBox: D01780
            NIKKAJI: J644.129G
ATOM        16
            1   C6a C    15.6102  -16.6602
            2   O6a O    16.8226  -17.3602 #-
            3   O6a O    14.3978  -17.3602 #-
            4   O6a O    15.6102  -15.2602
            5   Z   Na   13.7202  -18.9702 #+
            6   Z   Na   16.5202  -18.9702 #+
            7   O0  O    21.2800  -17.0800
            8   O0  O    21.2800  -17.0800
            9   O0  O    21.2800  -17.0800
            10  O0  O    21.2800  -17.0800
            11  O0  O    21.2800  -17.0800
            12  O0  O    21.2800  -17.0800
            13  O0  O    21.2800  -17.0800
            14  O0  O    21.2800  -17.0800
            15  O0  O    21.2800  -17.0800
            16  O0  O    21.2800  -17.0800
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
BRACKET     1    19.0400  -18.1300   19.0400  -16.0300
            1    21.9800  -16.0300   21.9800  -18.1300
            1  10
  ORIGINAL  1    7
  REPEAT    1    8   9  10  11  12  13  14  15  16
///
ENTRY       D01781                      Drug
NAME        Sodium citrate hydrate (JP18);
            Trisodium citrate dihydrate;
            Sodium citrate (TN);
            Tricitrasol (TN)
FORMULA     C6H5O7. 2H2O. 3Na
EXACT_MASS  293.994
MOL_WEIGHT  294.0996
REMARK      Same as: C13249
            Therapeutic category: 3331 7149 7190
            ATC code: B05CB02
            Chemical structure group: DG00187
            Product (DG00187): D01781<JP/US>
            Product (mixture): D02953<US> D04978<JP> D05624<JP> D08741<JP> D08742<JP>
EFFICACY    Anticoagulant, Pharmaceutic aid (buffering agent, flavor)
INTERACTION  
DBLINKS     CAS: 6132-04-3
            PubChem: 7848843
            ChEBI: 32142
            LigandBox: D01781
ATOM        18
            1   C1d C    28.0979  -18.6433
            2   C1b C    26.8866  -19.3396
            3   C1b C    29.3092  -19.3336
            4   C6a C    28.7884  -17.4261
            5   O1a O    27.3898  -17.4261
            6   C6a C    25.6811  -18.6491
            7   C6a C    29.2975  -20.7323
            8   O6a O    28.0803  -16.2091 #-
            9   O6a O    30.1928  -17.4261
            10  O6a O    24.4700  -19.3513 #-
            11  O6a O    25.6693  -17.2507
            12  O6a O    30.5087  -21.4344 #-
            13  O6a O    28.0803  -21.4285
            14  Z   Na   27.9111  -14.9322 #+
            15  Z   Na   21.9208  -19.3159 #+
            16  Z   Na   32.1767  -21.3480 #+
            17  O0  O    34.3000  -17.7100
            18  O0  O    34.3000  -17.7100
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
BRACKET     1    31.9900  -18.7600   31.9900  -16.6600
            1    35.0700  -16.6600   35.0700  -18.7600
            1  2
  ORIGINAL  1   17
  REPEAT    1   18
///
ENTRY       D01782                      Drug
NAME        Triprolidine hydrochloride (USP);
            Triprolidine hydrochloride hydrate (JAN);
            Venen (TN)
FORMULA     C19H22N2. HCl. H2O
EXACT_MASS  332.1655
MOL_WEIGHT  332.8676
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX07
            Chemical structure group: DG01111
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 6138-79-0
            PubChem: 7848844
            ChEBI: 32265
            LigandBox: D01782
            NIKKAJI: J1.591.795D
ATOM        23
            1   X   Cl   29.7575  -15.7912
            2   C2b C    23.9165  -17.9663
            3   C1b C    22.7028  -17.2667
            4   N1y N    22.7018  -15.8660
            5   C1x C    21.5661  -15.0520
            6   C1x C    21.9980  -13.7193
            7   C1x C    23.3986  -13.7185
            8   C1x C    23.8326  -15.0503
            9   C8x C    20.2769  -20.0664
            10  C8y C    20.2769  -21.4672
            11  C8x C    21.4929  -22.1676
            12  C8x C    22.7018  -21.4672
            13  C8y C    22.7018  -20.0664
            14  C8x C    21.4929  -19.3660
            15  C2c C    23.9153  -19.3671
            16  C8y C    25.1280  -20.0683
            17  C8x C    25.1213  -21.4670
            18  C8x C    26.3340  -22.1684
            19  C8x C    27.5477  -21.4689
            20  C8x C    27.5487  -20.0681
            21  N5x N    26.3360  -19.3669
            22  C1a C    19.0641  -22.1683
            23  O0  O    30.1596  -17.6328
BOND        23
            1     4   5 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     5   6 1
            9    13  15 1
            10    6   7 1
            11   15  16 1
            12    7   8 1
            13    8   4 1
            14    3   4 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21    2   3 1
            22   10  22 1
            23   15   2 2
///
ENTRY       D01783                      Drug
NAME        Rolipram (JAN/USAN/INN)
FORMULA     C16H21NO3
EXACT_MASS  275.1521
MOL_WEIGHT  275.3428
EFFICACY    Anti-inflammatory, Tranquilizer, Phosphodiesterase IV inhibitor
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 61413-54-5
            PubChem: 7848845
            ChEBI: 104872
            LigandBox: D01783
            NIKKAJI: J18.478K
ATOM        20
            1   C1y C    16.8700  -19.8100
            2   C1x C    18.2700  -19.8100
            3   C1x C    16.3100  -18.4800
            4   C5x C    17.5000  -17.6400
            5   N1x N    18.6200  -18.4800
            6   O5x O    17.5000  -16.2400
            7   C8y C    16.0956  -20.9763
            8   C8x C    14.7001  -20.9817
            9   C8y C    14.0045  -22.1966
            10  C8y C    14.7088  -23.4065
            11  C8x C    16.1027  -23.4015
            12  C8x C    16.7984  -22.1866
            13  O2a O    14.0223  -24.6050
            14  O2a O    12.6000  -22.2017
            15  C1y C    11.9094  -23.4078
            16  C1x C    10.5001  -23.3660
            17  C1x C    10.0250  -24.6893
            18  C1x C    11.1368  -25.5501
            19  C1x C    12.2990  -24.7587
            20  C1a C    14.0223  -26.0050
BOND        22
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     2   5 1
            6     4   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   13  20 1
///
ENTRY       D01784                      Drug
NAME        Carmofur (JP18/INN);
            Mifurol (TN)
FORMULA     C11H16FN3O3
EXACT_MASS  257.1176
MOL_WEIGHT  257.2614
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
REMARK      Same as: C13252
            ATC code: L01BC04
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Active form of prodrug: Fluorouracil [DR:D00584]
TARGET      TYMS [HSA:7298] [KO:K00560]
INTERACTION  
DBLINKS     CAS: 61422-45-5
            PubChem: 7848846
            ChEBI: 31360
            LigandBox: D01784
            NIKKAJI: J1.101K
ATOM        18
            1   C8x C    16.7300   -9.2400
            2   N4y N    16.7300  -10.6400
            3   C8y C    17.9424  -11.3400
            4   N4x N    19.1549  -10.6400
            5   C8y C    19.1549   -9.2400
            6   C8y C    17.9424   -8.5400
            7   O5x O    20.3860   -8.5290
            8   O5x O    17.9424  -12.7398
            9   C5a C    15.5176  -11.3400
            10  N1b N    14.3051  -10.6400
            11  C1b C    13.0927  -11.3400
            12  C1b C    11.8803  -10.6400
            13  C1b C    10.6678  -11.3400
            14  C1b C     9.4554  -10.6400
            15  C1b C     8.2430  -11.3400
            16  O5a O    15.5176  -12.7398
            17  X   F    17.9424   -7.1402
            18  C1a C     7.0434  -10.6473
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     3   8 2
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 2
            17    6  17 1
            18   15  18 1
///
ENTRY       D01785                      Drug
NAME        Pirmenol hydrochloride hydrate (JAN);
            Pimenol (TN)
FORMULA     C22H30N2O. HCl. H2O
EXACT_MASS  392.2231
MOL_WEIGHT  392.9626
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      Therapeutic category: 2129
            Chemical structure group: DG01381
            Product (DG01381): D01785<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
COMMENT     Class I antiarrhythmic agent (Ia)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     PubChem: 7848847
            ChEBI: 32017
            LigandBox: D01785
ATOM        27
            1   C8x C    26.8670  -19.6231
            2   C8x C    26.8670  -21.0248
            3   C8x C    28.0838  -21.7256
            4   C8x C    29.2935  -21.0248
            5   C8y C    29.2935  -19.6231
            6   C8x C    28.0838  -18.9223
            7   C1d C    30.5080  -18.9233
            8   C8y C    31.7214  -19.6250
            9   C8x C    31.7148  -21.0246
            10  C8x C    32.9282  -21.7265
            11  C8x C    34.1425  -21.0265
            12  C8x C    34.1435  -19.6248
            13  N5x N    32.9303  -18.9231
            14  C1b C    30.5058  -17.5277
            15  C1b C    31.7163  -16.8269
            16  C1b C    31.7163  -15.4323
            17  N1y N    32.9269  -14.7315
            18  C1y C    34.1391  -15.4294
            19  C1x C    35.3498  -14.7286
            20  C1x C    35.3481  -13.3297
            21  C1x C    34.1357  -12.6318
            22  C1y C    32.9252  -13.3326
            23  C1a C    31.7104  -12.6331
            24  C1a C    34.1408  -16.8311
            25  O1a O    29.2955  -18.2233
            26  X   Cl   38.3976  -18.6187
            27  O0  O    38.7100  -16.8700
BOND        27
            1    11  12 1
            2    12  13 2
            3    13   8 1
            4     6   1 1
            5     7  14 1
            6    14  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11    1   2 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22    8   9 2
            23   22  23 1 #Down
            24    9  10 1
            25   18  24 1 #Down
            26   10  11 2
            27    7  25 1
///
ENTRY       D01786                      Drug
NAME        Mebhydrolin napadisilate (JAN)
FORMULA     (C19H20N2)2. C10H8O6S2
EXACT_MASS  840.3015
MOL_WEIGHT  841.0479
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C13254
            ATC code: R06AX15
            Chemical structure group: DG01113
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 6153-33-9
            PubChem: 7848848
            ChEBI: 31803
            LigandBox: D01786
            NIKKAJI: J220.288C
ATOM        60
            1   C8x C    16.2400  -14.0700
            2   C8x C    16.2400  -15.4700
            3   C8x C    17.4300  -16.1700
            4   C8x C    17.4300  -13.3700
            5   C8y C    18.6900  -14.0700
            6   C8y C    18.6900  -15.4700
            7   N4y N    20.0200  -15.9600
            8   C8y C    20.0200  -13.6500
            9   C8y C    20.7900  -14.8400
            10  C1x C    22.1900  -14.7000
            11  C1x C    22.8200  -13.3700
            12  N1y N    21.9800  -12.2500
            13  C1x C    20.5800  -12.3900
            14  C1a C    22.5400  -10.9900
            15  C1b C    20.0200  -17.3600
            16  C8y C    21.2324  -18.0600
            17  C8x C    21.2324  -19.4598
            18  C8x C    22.4449  -20.1598
            19  C8x C    23.6573  -19.4598
            20  C8x C    23.6573  -18.0600
            21  C8x C    22.4449  -17.3600
            22  C8x C    26.7400  -14.6300
            23  C8x C    26.7400  -16.0300
            24  C8x C    27.9524  -16.7300
            25  C8y C    29.1649  -16.0300
            26  C8y C    29.1649  -14.6300
            27  C8y C    27.9524  -13.9300
            28  C8y C    30.3773  -16.7300
            29  C8x C    31.5897  -16.0300
            30  C8x C    31.5897  -14.6300
            31  C8x C    30.3773  -13.9300
            32  S4a S    27.9524  -12.5302
            33  S4a S    30.3773  -18.1300
            34  O1d O    30.3773  -19.5300
            35  O1d O    31.7800  -18.1300
            36  O1d O    28.9800  -18.1300
            37  O1d O    27.9524  -11.1302
            38  O1d O    26.5300  -12.5302
            39  O1d O    29.3300  -12.5302
            40  C8x C    16.2400  -14.0700
            41  C8x C    17.4300  -13.3700
            42  C8y C    18.6900  -14.0700
            43  C8y C    18.6900  -15.4700
            44  N4y N    20.0200  -15.9600
            45  C8y C    20.7900  -14.8400
            46  C8y C    20.0200  -13.6500
            47  C1x C    20.5800  -12.3900
            48  N1y N    21.9800  -12.2500
            49  C1a C    22.5400  -10.9900
            50  C1x C    22.8200  -13.3700
            51  C1x C    22.1900  -14.7000
            52  C1b C    20.0200  -17.3600
            53  C8y C    21.2324  -18.0600
            54  C8x C    21.2324  -19.4598
            55  C8x C    22.4449  -20.1598
            56  C8x C    23.6573  -19.4598
            57  C8x C    23.6573  -18.0600
            58  C8x C    22.4449  -17.3600
            59  C8x C    17.4300  -16.1700
            60  C8x C    16.2400  -15.4700
BOND        67
            1    22  23 2
            2    23  24 1
            3    24  25 2
            4    25  26 1
            5    26  27 2
            6    22  27 1
            7    25  28 1
            8    28  29 2
            9    29  30 1
            10   30  31 2
            11   26  31 1
            12   27  32 1
            13   28  33 1
            14   33  34 1
            15   33  35 2
            16   33  36 2
            17   32  37 1
            18   32  38 2
            19   32  39 2
            20    5   6 1
            21    6   7 1
            22    7   9 1
            23    8   5 1
            24    3   6 2
            25   12  14 1
            26    5   4 2
            27    4   1 1
            28    1   2 2
            29    2   3 1
            30    8   9 2
            31    9  10 1
            32   10  11 1
            33   11  12 1
            34   12  13 1
            35   13   8 1
            36    7  15 1
            37   15  16 1
            38   16  17 2
            39   17  18 1
            40   18  19 2
            41   19  20 1
            42   20  21 2
            43   16  21 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   46  42 1
            48   59  43 2
            49   48  49 1
            50   42  41 2
            51   41  40 1
            52   40  60 2
            53   60  59 1
            54   46  45 2
            55   45  51 1
            56   51  50 1
            57   50  48 1
            58   48  47 1
            59   47  46 1
            60   44  52 1
            61   52  53 1
            62   53  54 2
            63   54  55 1
            64   55  56 2
            65   56  57 1
            66   57  58 2
            67   53  58 1
BRACKET     1    15.9600  -20.8600   15.9600  -10.2900
            1    24.2900  -10.2900   24.2900  -20.8600
            1  2
  ORIGINAL  1    1   4   5   6   7   9   8  13  12  14  11  10  15  16  17  18
            1   19  20  21   3   2
  REPEAT    1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60
///
ENTRY       D01787                      Drug
NAME        Sulthiame (USAN);
            Sultiame (JP18);
            Ospolot (TN)
FORMULA     C10H14N2O4S2
EXACT_MASS  290.0395
MOL_WEIGHT  290.3592
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
REMARK      Therapeutic category: 1137
            ATC code: N03AX03
            Product: D01787<JP>
EFFICACY    Antiepileptic, Carbonic anhydrase inhibitor
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 61-56-3
            PubChem: 7848849
            ChEBI: 32171
            PDB-CCD: OSP
            LigandBox: D01787
            NIKKAJI: J4.400H
ATOM        18
            1   C1x C    14.4200  -17.1500
            2   C1x C    14.4200  -18.5500
            3   C1x C    15.6800  -19.2500
            4   C1x C    16.8700  -18.5500
            5   N1y N    16.8700  -17.1500
            6   S2x S    15.6800  -16.4500
            7   O3c O    16.8700  -15.7500
            8   O3c O    14.4200  -15.7500
            9   C8y C    20.3700  -15.1200
            10  C8x C    19.1800  -14.4200
            11  C8x C    20.3700  -16.4500
            12  S4a S    21.5600  -14.4200
            13  C8x C    18.0600  -15.1200
            14  C8x C    19.1800  -17.1500
            15  O3c O    20.7900  -13.1600
            16  N1a N    22.8200  -13.7200
            17  O3c O    22.4000  -15.8900
            18  C8y C    18.0600  -16.4500
BOND        19
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   1 1
            5     6   7 2
            6     1   2 1
            7     6   8 2
            8     2   3 1
            9     9  12 1
            10   10  13 1
            11   11  14 2
            12   12  15 2
            13   12  16 1
            14   12  17 2
            15   13  18 2
            16   18   5 1
            17   14  18 1
            18    9  10 2
            19    9  11 1
///
ENTRY       D01788                      Drug
NAME        Amfenac sodium (USAN);
            Amfenac sodium hydrate (JAN);
            Fenazox (TN)
FORMULA     C15H12NO3. Na. H2O
EXACT_MASS  295.0821
MOL_WEIGHT  295.2657
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      Chemical structure group: DG01249
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Phenylacetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 61618-27-7
            PubChem: 7848850
            ChEBI: 31202
            LigandBox: D01788
            NIKKAJI: J245.001A
ATOM        21
            1   C8x C     7.2890  -13.4603
            2   C8x C     7.2890  -14.8615
            3   C8x C     8.5054  -15.5622
            4   C8x C     9.7147  -14.8615
            5   C8y C     9.7147  -13.4603
            6   C8x C     8.5054  -12.7597
            7   C5a C    10.9286  -12.7607
            8   C8y C    12.1416  -13.4622
            9   O5a O    10.9298  -11.3595
            10  C8x C    12.1350  -14.8614
            11  C8x C    13.3481  -15.5630
            12  C8x C    14.5621  -14.8632
            13  C8y C    14.5632  -13.4620
            14  C8y C    13.3501  -12.7605
            15  N1a N    13.3489  -11.3593
            16  C1b C    15.7670  -12.7597
            17  C6a C    16.9772  -13.4533
            18  O6a O    18.1874  -12.7527 #-
            19  O6a O    16.9802  -14.8546
            20  Z   Na   21.0890  -12.7527 #+
            21  O0  O    26.0168  -13.3234
BOND        20
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     8  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   8 1
            12   14  15 1
            13    5   7 1
            14   13  16 1
            15   16  17 1
            16    7   8 1
            17   17  18 1
            18    1   2 2
            19   17  19 2
            20    7   9 2
///
ENTRY       D01789                      Drug
NAME        Nicotinyl alcohol tartrate (JAN)
FORMULA     C4H6O6. C6H7NO
EXACT_MASS  259.0692
MOL_WEIGHT  259.2127
EFFICACY    Antihyperlipidemic, Vasodilator
DBLINKS     CAS: 6164-87-0
            PubChem: 7848851
            ChEBI: 31907
            LigandBox: D01789
            NIKKAJI: J220.295F
ATOM        18
            1   C8x C    19.5300  -15.8900
            2   C8y C    20.7900  -16.6600
            3   C8x C    18.3400  -16.6600
            4   C8x C    20.7900  -18.0600
            5   C1b C    21.9800  -15.9600
            6   C8x C    18.3400  -18.0600
            7   N5x N    19.5300  -18.7600
            8   O1a O    23.1700  -16.6600
            9   O6a O    32.3400  -17.3600
            10  C6a C    31.1500  -16.6600
            11  C1c C    29.9600  -17.3600
            12  C1c C    28.7700  -16.6600
            13  C6a C    27.5100  -17.3600
            14  O6a O    26.3200  -16.6600
            15  O6a O    31.1500  -15.2600
            16  O1a O    29.9600  -18.7600
            17  O1a O    28.7700  -15.2600
            18  O6a O    27.5100  -18.7600
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     6   7 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   12  17 1 #Down
            17   13  18 2
///
ENTRY       D01790                      Drug
NAME        Oxaliplatin (JAN/USP/INN);
            Eloxatin (TN)
FORMULA     Pt. C6H14N2. C2O4
EXACT_MASS  397.0601
MOL_WEIGHT  397.2918
CLASS       Antineoplastic
             DG01679  Platinum compound
            Transporter substrate
             DG02858  SLC22A1 substrate
             DG02854  SLC22A2 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01XA03
            Product: D01790<JP/US>
EFFICACY    Antineoplastic, Cell growth inhibitor
  DISEASE   Colon cancer [DS:H00020]
            Colorectal cancer [DS:H00020]
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
METABOLISM  Transporter: SLC22A2 [HSA:6582], SLC22A1 [HSA:6580]
INTERACTION  
DBLINKS     CAS: 61825-94-3
            PubChem: 7848852
            ChEBI: 31941
            LigandBox: D01790
            NIKKAJI: J2.108.891I
ATOM        15
            1   O6a O    27.6304  -16.6769 #-
            2   C6a C    28.8402  -17.3773
            3   C6a C    30.0500  -16.6769
            4   O6a O    31.2599  -17.3773 #-
            5   O6a O    28.8402  -18.7782
            6   O6a O    30.0500  -15.2761
            7   C1x C    18.8079  -16.6698
            8   C1x C    18.8079  -18.0706
            9   C1x C    20.0240  -18.7710
            10  C1y C    21.2329  -18.0706
            11  C1y C    21.2329  -16.6698
            12  C1x C    20.0240  -15.9694
            13  N1a N    22.4327  -15.9781
            14  N1a N    22.4241  -18.7572
            15  Z   Pt   24.9608  -17.2359 #2+
BOND        13
            1     2   3 1
            2     3   4 1
            3     2   5 2
            4     1   2 1
            5     3   6 2
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12   7 1
            12   11  13 1 #Up
            13   10  14 1 #Down
///
ENTRY       D01791                      Drug
NAME        Glucuronamide (JAN/INN);
            beta-D-Glucopyranuronamide;
            Guronamin (TN)
FORMULA     C6H11NO6
EXACT_MASS  193.0586
MOL_WEIGHT  193.1546
EFFICACY    Liver function improving agent
DBLINKS     CAS: 61914-43-0
            PubChem: 7848853
            ChEBI: 32323
            LigandBox: D01791
            NIKKAJI: J37.143B
ATOM        13
            1   C1y C    21.0073  -14.2176
            2   C1y C    21.0073  -15.6238
            3   O2x O    22.2267  -13.5175
            4   C5a C    19.7879  -13.5117
            5   C1y C    22.2267  -16.3180
            6   O1a O    19.7996  -16.3239
            7   C1y C    23.4344  -14.2176
            8   N1a N    18.5802  -14.2119
            9   O5a O    19.7938  -12.1174
            10  C1y C    23.4344  -15.6238
            11  O1a O    22.2267  -17.7182
            12  O1a O    24.6478  -13.5234
            13  O1a O    24.6421  -16.3239
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       D01792                      Drug
NAME        1,3,5-Trimethoxybenzene (JAN)
FORMULA     C9H12O3
EXACT_MASS  168.0786
MOL_WEIGHT  168.1898
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 621-23-8
            PubChem: 7848854
            ChEBI: 31038
            LigandBox: D01792
            NIKKAJI: J6.831D
ATOM        12
            1   C8y C    29.8200  -16.3800
            2   C8x C    29.8200  -17.7800
            3   C8y C    31.0800  -18.4800
            4   C8x C    32.2700  -17.7800
            5   C8y C    32.2700  -16.3800
            6   C8x C    31.0800  -15.6800
            7   O2a O    33.4600  -15.6800
            8   C1a C    34.7200  -16.3800
            9   O2a O    31.0800  -19.8800
            10  C1a C    29.8200  -20.5800
            11  O2a O    28.6300  -15.6800
            12  C1a C    28.6300  -14.2800
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     3   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    1  11 1
            11    5   6 2
            12   11  12 1
///
ENTRY       D01793                      Drug
NAME        Bifemelane hydrochloride (JAN)
FORMULA     C18H24NO. Cl
EXACT_MASS  305.1546
MOL_WEIGHT  305.8423
REMARK      ATC code: N06AX08
            Chemical structure group: DG00955
EFFICACY    Antidepressant, Nootropic
INTERACTION  
DBLINKS     CAS: 62232-46-6
            PubChem: 7848855
            ChEBI: 31285
            LigandBox: D01793
            NIKKAJI: J246.879D
ATOM        21
            1   C8x C     8.9600   -8.9600
            2   C8x C     8.9600  -10.3600
            3   C8x C    10.1724  -11.0600
            4   C8x C    11.3849  -10.3600
            5   C8y C    11.3849   -8.9600
            6   C8x C    10.1724   -8.2600
            7   C8x C    13.8097  -10.3600
            8   C8y C    13.8097   -8.9600
            9   C1b C    12.5973   -8.2600
            10  C8x C    15.0222  -11.0600
            11  C8x C    16.2346  -10.3600
            12  C8x C    16.2346   -8.9600
            13  C8y C    15.0222   -8.2600
            14  O2a O    15.0222   -6.8603
            15  C1b C    16.2554   -6.1480
            16  C1b C    17.4615   -6.8441
            17  C1b C    18.6433   -6.1616
            18  C1b C    19.8376   -6.8510
            19  N1b N    21.0254   -6.1651 #+
            20  C1a C    22.2166   -6.8528
            21  X   Cl   20.9300   -8.4000 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
///
ENTRY       D01794                      Drug
NAME        Bopindolol malonate (JAN);
            Sandonorm (TN)
FORMULA     C23H28N2O3. C3H4O4
EXACT_MASS  484.221
MOL_WEIGHT  484.5415
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AA17
            Chemical structure group: DG00310
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
            Active form of prodrug: 18-502 [CPD:C21520]
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 82857-38-3
            PubChem: 7848856
            ChEBI: 31298
            LigandBox: D01794
            NIKKAJI: J550.750B
ATOM        35
            1   C1b C    38.6650  -25.6293
            2   C6a C    37.4790  -24.9318
            3   C6a C    39.9206  -24.9318
            4   O6a O    36.2931  -25.6293
            5   O6a O    37.4790  -23.5366
            6   O6a O    41.1065  -25.6293
            7   O6a O    39.9206  -23.5366
            8   O2a O    25.8372  -23.1178
            9   C8y C    25.8372  -24.4432
            10  C8x C    27.0929  -25.1408
            11  C8x C    27.0929  -26.5360
            12  C8x C    25.8372  -27.2336
            13  C8y C    24.6513  -25.1408
            14  C8y C    24.6513  -26.5360
            15  N4x N    23.3258  -26.9545
            16  C8y C    22.4887  -25.7686
            17  C8x C    23.3258  -24.6525
            18  C1a C    21.0935  -25.7686
            19  C1b C    27.0929  -22.4202
            20  C1c C    28.2788  -23.1178
            21  C1b C    29.4647  -22.4202
            22  N1b N    30.6506  -23.1178
            23  C1d C    31.8365  -22.4202
            24  C1a C    33.0922  -23.1178
            25  C1a C    31.8365  -21.0250
            26  C1a C    33.0922  -21.6528
            27  C7a C    28.9764  -25.7686
            28  O6a O    28.2788  -26.9545
            29  C8y C    30.3715  -25.7686
            30  C8x C    31.0691  -26.9545
            31  C8x C    32.4643  -26.9545
            32  C8x C    31.0691  -24.5130
            33  C8x C    32.4643  -24.5130
            34  C8x C    33.1619  -25.7686
            35  O7a O    28.2788  -24.5130
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  14 1
            11   13   9 1
            12    8   9 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  13 1
            18   16  18 1
            19    8  19 1
            20   19  20 1
            21   23  24 1
            22   23  25 1
            23   23  26 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   27  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 2
            31   29  32 2
            32   32  33 1
            33   33  34 2
            34   34  31 1
            35   27  35 1
            36   20  35 1
///
ENTRY       D01795                      Drug
NAME        Tilisolol hydrochloride (JAN);
            Selecal (TN)
FORMULA     C17H24N2O3. HCl
EXACT_MASS  340.1554
MOL_WEIGHT  340.845
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      Chemical structure group: DG01322
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 62774-96-3
            PubChem: 7848857
            ChEBI: 32225
            LigandBox: D01795
            NIKKAJI: J632.441J
ATOM        23
            1   C8x C    26.1695  -19.1687
            2   C8x C    26.1695  -17.7696
            3   C8x C    27.3587  -17.0700
            4   C8x C    27.3587  -19.8682
            5   C8y C    28.5480  -19.1687
            6   C8y C    28.5480  -17.7696
            7   C8y C    29.8072  -17.0700
            8   C8x C    30.9964  -17.7696
            9   N4y N    30.9964  -19.1687
            10  C8y C    29.8072  -19.8682
            11  O5x O    29.8072  -21.2674
            12  O2a O    29.8072  -15.6709
            13  C1b C    30.9964  -14.9713
            14  C1c C    32.1857  -15.6709
            15  C1b C    33.4449  -14.9713
            16  N1b N    34.6341  -15.6709
            17  C1d C    35.8234  -15.0413
            18  O1a O    32.1857  -17.0700
            19  C1a C    35.8234  -13.6422
            20  C1a C    37.0826  -15.7408
            21  C1a C    37.0826  -14.3417
            22  C1a C    32.2556  -19.8682
            23  X   Cl   38.4843  -19.1696
BOND        23
            1     4   1 1
            2    10  11 2
            3     7  12 1
            4    12  13 1
            5     1   2 2
            6    13  14 1
            7     2   3 1
            8    14  15 1
            9     3   6 2
            10   15  16 1
            11    5   4 2
            12   16  17 1
            13    5   6 1
            14   14  18 1
            15    6   7 1
            16   17  19 1
            17    7   8 2
            18   17  20 1
            19    8   9 1
            20   17  21 1
            21    9  10 1
            22    9  22 1
            23   10   5 1
///
ENTRY       D01796                      Drug
NAME        Meglumine (JP18/USP/INN)
FORMULA     C7H17NO5
EXACT_MASS  195.1107
MOL_WEIGHT  195.2136
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 6284-40-8
            PubChem: 7848858
            ChEBI: 59732
            LigandBox: D01796
            NIKKAJI: J8.375E
ATOM        13
            1   C1a C    16.3537  -17.7303
            2   N1b N    17.5648  -17.0315
            3   C1b C    18.7760  -17.7303
            4   C1c C    19.9871  -17.0315
            5   C1c C    21.1983  -17.7303
            6   C1c C    22.4095  -17.0315
            7   C1c C    23.6206  -17.7303
            8   C1b C    24.8317  -17.0781
            9   O1a O    26.0430  -17.7768
            10  O1a O    19.9871  -15.6340
            11  O1a O    21.1983  -19.1278
            12  O1a O    22.4095  -15.6340
            13  O1a O    23.6206  -19.1743
BOND        12
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     8   9 1
            5     4   5 1
            6     4  10 1 #Down
            7     2   3 1
            8     5  11 1 #Down
            9     5   6 1
            10    6  12 1 #Down
            11    1   2 1
            12    7  13 1 #Up
///
ENTRY       D01797                      Drug
NAME        Iopamidol (JP18/USP);
            Iopamiron (TN);
            Isovue (TN)
FORMULA     C17H22I3N3O8
EXACT_MASS  776.8541
MOL_WEIGHT  777.0853
REMARK      Therapeutic category: 7219
            ATC code: V08AB04
            Product: D01797<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 60166-93-0
            PubChem: 7848859
            ChEBI: 31711
            LigandBox: D01797
            NIKKAJI: J18.254K
ATOM        31
            1   C5a C    20.1290  -14.8905
            2   N1b N    21.3432  -14.1916
            3   O5a O    18.9167  -14.1885
            4   C8y C    20.1280  -16.2843
            5   C8y C    21.3450  -16.9848
            6   C8y C    21.3450  -18.3857
            7   C8y C    20.1288  -19.0862
            8   C8y C    18.9198  -18.3857
            9   C8y C    18.9198  -16.9848
            10  X   I    20.1271  -20.4871
            11  X   I    17.7060  -16.2853
            12  X   I    22.5580  -16.2838
            13  C5a C    17.7060  -19.0853
            14  N1b N    16.4983  -18.3787
            15  C1c C    15.2884  -19.0792
            16  C1b C    14.0785  -18.3787
            17  O5a O    17.7014  -20.4863
            18  O1a O    14.0785  -16.9778
            19  N1b N    22.5549  -19.0862
            20  C5a C    23.7648  -18.3928
            21  C1c C    24.9747  -19.0933
            22  C1b C    15.2884  -20.4801
            23  O5a O    23.6980  -16.9919
            24  C1c C    21.3450  -12.7906
            25  C1b C    22.5592  -12.0917
            26  C1b C    20.1326  -12.0886
            27  O1a O    18.9184  -12.7876
            28  O1a O    24.9730  -20.4942
            29  C1a C    26.1889  -18.3944
            30  O1a O    23.7716  -12.7937
            31  O1a O    14.0416  -21.1996
BOND        31
            1     7   8 2
            2    19  20 1
            3     8  13 1
            4    20  21 1
            5     8   9 1
            6    13  14 1
            7     9   4 2
            8    14  15 1
            9     4   5 1
            10   15  16 1
            11    7  10 1
            12    5   6 2
            13   13  17 2
            14    9  11 1
            15   15  22 1
            16   20  23 2
            17    2  24 1
            18   24  25 1
            19    4   1 1
            20    1   2 1
            21    1   3 2
            22    6   7 1
            23   24  26 1
            24   16  18 1
            25   26  27 1
            26   21  28 1 #Down
            27    5  12 1
            28   21  29 1
            29    6  19 1
            30   25  30 1
            31   22  31 1
///
ENTRY       D01798                      Drug
NAME        Sapropterin dihydrochloride (USAN);
            Sapropterin hydrochloride (JAN);
            Biopten (TN);
            Kuvan (TN)
FORMULA     C9H15N5O3. 2HCl
EXACT_MASS  313.0708
MOL_WEIGHT  314.169
REMARK      Therapeutic category: 3999
            ATC code: A16AX07
            Chemical structure group: DG00147
            Product (DG00147): D01798<JP/US>
EFFICACY    Antihyperphenylalaninemia, Cofactor replacement (tetrahydrobiopterin)
  DISEASE   Phenylketonuria, BH4-responsive [DS:H00167]
COMMENT     Cofactor replacement
            Treatment of mild-to-moderate phenylketonuria (PKU)
TARGET
  NETWORK   N10019  Replacement of cofactor BH4 for deficient QDPR
INTERACTION  
DBLINKS     CAS: 69056-38-8
            PubChem: 7848860
            ChEBI: 32120
            LigandBox: D01798
            NIKKAJI: J1.219.960K
ATOM        19
            1   N4x N    12.4915  -16.1444
            2   C8y C    12.4915  -17.5456
            3   N5x N    13.7079  -18.2462
            4   C8y C    13.7079  -15.4438
            5   C8y C    14.9172  -16.1444
            6   C8y C    14.9111  -17.5456
            7   N1x N    16.1215  -18.2514
            8   C1x C    17.3381  -17.5559
            9   C1y C    17.3441  -16.1547
            10  N1x N    16.1336  -15.4490
            11  C1c C    18.5491  -15.4580
            12  C1c C    19.7592  -16.1586
            13  C1a C    20.9693  -15.4650
            14  O1a O    19.7561  -17.5598
            15  O1a O    18.5496  -14.0569
            16  N1a N    11.2784  -18.2468
            17  O5x O    13.7096  -14.0426
            18  X   Cl   24.7359  -16.7106
            19  X   Cl   24.7359  -16.7106
BOND        18
            1     8   9 1
            2     9  10 1
            3    10   5 1
            4     4   1 1
            5     9  11 1
            6    11  12 1
            7    12  13 1
            8     1   2 1
            9    12  14 1 #Down
            10    2   3 2
            11   11  15 1 #Up
            12    3   6 1
            13    2  16 1
            14    5   4 1
            15    4  17 2
            16    5   6 2
            17    6   7 1
            18    7   8 1
BRACKET     1    23.6600  -17.6400   23.6600  -15.8200
            1    25.2700  -15.8200   25.2700  -17.6400
            1  2
  ORIGINAL  1   19
  REPEAT    1   20
///
ENTRY       D01799                      Drug
NAME        Glyclopyramide (JAN/INN);
            Deamelin-S (TN)
FORMULA     C11H14ClN3O3S
EXACT_MASS  303.0444
MOL_WEIGHT  303.7652
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      Therapeutic category: 3961
            Product: D01799<JP>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 631-27-6
            PubChem: 7848861
            ChEBI: 31658
            LigandBox: D01799
            NIKKAJI: J3.312J
ATOM        19
            1   C8x C    10.8910  -17.8271
            2   C8y C    10.8910  -19.2312
            3   C8x C    12.0845  -19.9333
            4   C8x C    13.2780  -19.2312
            5   C8y C    13.2780  -17.8271
            6   C8x C    12.0845  -17.1251
            7   X   Cl    9.6273  -19.9333
            8   S4a S    14.4996  -17.1282
            9   N1b N    15.7114  -17.8342
            10  O3c O    15.4896  -16.1383
            11  O3c O    13.5097  -16.1383
            12  C5a C    16.8961  -17.1564
            13  N1b N    18.0835  -17.8482
            14  O5a O    16.9017  -15.7504
            15  N1y N    19.2801  -17.1635
            16  C1x C    20.5834  -17.5766
            17  C1x C    21.3820  -16.4671
            18  C1x C    20.5735  -15.3648
            19  C1x C    19.2753  -15.7930
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
///
ENTRY       D01800                      Drug
NAME        Glucuronolactone (JAN);
            Glucurolactone (INN);
            Guronsan (TN)
FORMULA     C6H8O6
EXACT_MASS  176.0321
MOL_WEIGHT  176.1241
REMARK      Same as: C02670
EFFICACY    Liver function improving agent
DBLINKS     CAS: 32449-92-6
            PubChem: 7848862
            ChEBI: 18268 24301
            LigandBox: D01800
            NIKKAJI: J3.805I
ATOM        12
            1   C1y C    30.8361  -16.6679
            2   C1y C    31.2719  -15.3374
            3   O7x O    30.1362  -14.5116
            4   C7x C    29.0007  -15.3374
            5   C1y C    29.4362  -16.6679
            6   O6a O    27.6686  -14.9066
            7   O1a O    28.6146  -17.8014
            8   O1a O    31.6576  -17.8014
            9   C4a C    33.6967  -15.3374
            10  C1c C    32.4843  -14.6374
            11  O4a O    34.8921  -14.6470
            12  O1a O    32.4843  -13.2300
BOND        12
            1     1   2 1
            2     5   7 1 #Down
            3     2   3 1
            4     1   8 1 #Down
            5     3   4 1
            6     4   5 1
            7     5   1 1
            8     4   6 2
            9     9  10 1
            10    2  10 1
            11    9  11 2
            12   10  12 1 #Up
///
ENTRY       D01801                      Drug
NAME        Thonzylamine hydrochloride (JAN/USAN);
            Super anahist (TN)
FORMULA     C16H22N4O. HCl
EXACT_MASS  322.156
MOL_WEIGHT  322.833
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA01 R01AC06 R06AC06
            Chemical structure group: DG00381
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 63-56-9
            PubChem: 7848863
            ChEBI: 32219
            LigandBox: D01801
            NIKKAJI: J252.887H
ATOM        22
            1   X   Cl   30.8063  -25.0296
            2   N5x N    23.8700  -23.5900
            3   C8x C    23.8700  -25.0600
            4   C8x C    25.1300  -25.7600
            5   C8x C    26.3200  -25.0600
            6   N5x N    26.3200  -23.5900
            7   C8y C    25.1300  -22.8900
            8   N1c N    25.1300  -21.4900
            9   C1b C    23.8700  -20.7900
            10  C1b C    26.3200  -20.7900
            11  C8y C    22.6800  -21.4900
            12  C8x C    21.4900  -20.7900
            13  C8x C    20.2300  -21.4900
            14  C8y C    20.2300  -22.8900
            15  C8x C    21.4200  -23.5900
            16  C8x C    22.6800  -22.8900
            17  O2a O    19.0400  -23.6600
            18  C1a C    17.7800  -22.9600
            19  C1b C    27.5100  -21.4900
            20  N1c N    28.7000  -20.7900
            21  C1a C    29.8900  -21.4900
            22  C1a C    28.7000  -19.3900
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   14  17 1
            18   17  18 1
            19   10  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
///
ENTRY       D01802                      Drug
NAME        Edetate disodium (USP);
            Disodium edetate hydrate (JP18);
            Disodium edetate dihydrate;
            Endrate (TN)
FORMULA     C10H14N2O8. 2Na. 2H2O
EXACT_MASS  372.0757
MOL_WEIGHT  372.2369
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: S01XA05 V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
            Product (mixture): D04851<JP>
EFFICACY    Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 6381-92-6
            PubChem: 7848864
            ChEBI: 64758
            LigandBox: D01802
            NIKKAJI: J209.294H J578.979F
ATOM        24
            1   N1c N    25.8300  -21.3500
            2   C1b C    27.0200  -20.6500
            3   C1b C    24.6400  -20.6500
            4   C1b C    25.8300  -22.7500
            5   C1b C    28.2100  -21.3500
            6   C6a C    24.6400  -19.2500
            7   C6a C    24.6400  -23.4500
            8   N1c N    29.4000  -20.6500
            9   O6a O    23.3800  -18.5500
            10  O6a O    25.8300  -18.5500
            11  O6a O    24.6400  -25.0600 #-
            12  O6a O    23.3800  -22.7500
            13  C1b C    30.6600  -21.3500
            14  C1b C    29.4000  -19.2500
            15  C6a C    30.6600  -22.7500
            16  C6a C    30.6600  -18.5500
            17  O6a O    31.8500  -23.4500
            18  O6a O    29.4000  -23.4500
            19  O6a O    31.8500  -19.2500 #-
            20  O6a O    30.6600  -17.2200
            21  Z   Na   33.7400  -19.1800 #+
            22  Z   Na   21.4795  -24.9835 #+
            23  O0  O    36.7500  -22.2600
            24  O0  O    36.7500  -23.8000
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
///
ENTRY       D01803                      Drug
NAME        Plaunotol (JAN/INN);
            Kelnac (TN)
FORMULA     C20H34O2
EXACT_MASS  306.2559
MOL_WEIGHT  306.4828
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Same as: C13273
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 64218-02-6
            PubChem: 7848865
            ChEBI: 32023
            LigandBox: D01803
            NIKKAJI: J22.741B
ATOM        22
            1   C1a C    14.9406  -17.7676
            2   C2c C    16.1516  -18.4687
            3   C2b C    17.3626  -17.7676
            4   C1b C    18.5736  -18.4687
            5   C1b C    19.7846  -17.7676
            6   C2c C    20.9956  -18.4687
            7   C2b C    22.2066  -17.7676
            8   C1b C    23.4176  -18.4687
            9   C1b C    24.6286  -17.7676
            10  C2c C    25.8396  -18.4687
            11  C2b C    27.0506  -17.7676
            12  C1b C    28.2616  -18.4687
            13  C1b C    29.4726  -17.7676
            14  C2c C    30.6836  -18.4687
            15  C2b C    31.8946  -17.7676
            16  C1b C    33.1056  -18.4687
            17  O1a O    34.3166  -17.7676
            18  C1a C    16.1516  -19.8709
            19  C1a C    20.9956  -19.8709
            20  C1b C    25.8396  -19.8709
            21  C1a C    30.6836  -19.8709
            22  O1a O    27.0487  -20.5691
BOND        21
            1     5   6 1
            2    11  12 1
            3     1   2 1
            4    12  13 1
            5     6   7 2
            6    13  14 1
            7     3   4 1
            8    14  15 2
            9     7   8 1
            10   15  16 1
            11   16  17 1
            12    8   9 1
            13    2  18 1
            14    4   5 1
            15    6  19 1
            16    9  10 1
            17   10  20 1
            18    2   3 2
            19   10  11 2
            20   14  21 1
            21   20  22 1
///
ENTRY       D01804                      Drug
NAME        Cadralazine (JP18/INN);
            Cadral (TN)
FORMULA     C12H21N5O3
EXACT_MASS  283.1644
MOL_WEIGHT  283.3268
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      ATC code: C02DB04
EFFICACY    Antihypertensive
COMMENT     Hydrazinophthalazine derivative
INTERACTION  
DBLINKS     CAS: 64241-34-5
            PubChem: 7848866
            ChEBI: 31331
            LigandBox: D01804
            NIKKAJI: J69.473H
ATOM        20
            1   C8x C    20.9644  -10.4655
            2   C8y C    20.9644  -11.8675
            3   N5x N    19.7474  -12.5684
            4   N5x N    18.5374  -11.8675
            5   C8y C    18.5374  -10.4655
            6   C8x C    19.7474   -9.7645
            7   N1b N    17.3321   -9.7715
            8   N1c N    22.1752  -12.5684
            9   C1b C    23.3860  -11.8675
            10  C1c C    24.5968  -12.5684
            11  C1a C    25.8076  -11.8675
            12  C1b C    22.1752  -13.9704
            13  C1a C    20.9612  -14.6714
            14  O1a O    24.5968  -13.9704
            15  N1b N    16.1213  -10.4725
            16  C7a C    14.9105   -9.7715
            17  O7a O    13.6997  -10.4725
            18  C1b C    12.4889   -9.7715
            19  C1a C    11.2781  -10.4725
            20  O6a O    14.9105   -8.3695
BOND        20
            1     9  10 1
            2     4   5 1
            3    10  11 1
            4     5   6 2
            5     8  12 1
            6     6   1 1
            7    12  13 1
            8    10  14 1
            9     5   7 1
            10    7  15 1
            11    1   2 2
            12   15  16 1
            13    2   8 1
            14   16  17 1
            15    2   3 1
            16   17  18 1
            17    8   9 1
            18   18  19 1
            19    3   4 2
            20   16  20 2
///
ENTRY       D01805                      Drug
NAME        Aceglatone (JAN/INN);
            Glucaron (TN)
FORMULA     C10H10O8
EXACT_MASS  258.0376
MOL_WEIGHT  258.1816
EFFICACY    Antineoplastic
TARGET      GUSB [HSA:2990] [KO:K01195]
DBLINKS     CAS: 642-83-1
            PubChem: 7848867
            ChEBI: 31160
            LigandBox: D01805
            NIKKAJI: J3.315D
ATOM        18
            1   C1y C    26.0400  -17.0800
            2   C7x C    25.2700  -18.2000
            3   O7x O    26.0400  -19.3200
            4   C1y C    27.3700  -17.5000
            5   C1y C    27.3700  -18.9000
            6   C1y C    28.7000  -19.3200
            7   C7x C    29.5400  -18.2700
            8   O7x O    28.7000  -17.0800
            9   O6a O    30.9400  -18.2700
            10  O6a O    23.8700  -18.2000
            11  O7a O    25.6200  -15.7500
            12  O7a O    29.1200  -20.7200
            13  C7a C    24.2200  -15.7500
            14  C7a C    30.5200  -20.7200
            15  C1a C    31.2200  -21.9324
            16  O6a O    31.2200  -19.5076
            17  C1a C    23.5200  -14.5376
            18  O6a O    23.5200  -16.9624
BOND        19
            1     4   1 1
            2     1   2 1
            3     7   9 2
            4     2   3 1
            5     2  10 2
            6     3   5 1
            7     1  11 1 #Down
            8     4   5 1
            9     6  12 1 #Up
            10    5   6 1
            11    6   7 1
            12    7   8 1
            13    8   4 1
            14   11  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 2
            18   13  17 1
            19   13  18 2
///
ENTRY       D01806                      Drug
NAME        Oxprenolol hydrochloride (JP18/USP);
            Okuspurecol (TN)
FORMULA     C15H23NO3. HCl
EXACT_MASS  301.1445
MOL_WEIGHT  301.809
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AA02
            Chemical structure group: DG00304
EFFICACY    Antiarrhythmic, Vasodilator, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 6452-73-9
            PubChem: 7848868
            ChEBI: 31949
            LigandBox: D01806
            NIKKAJI: J369.034B
ATOM        20
            1   X   Cl   18.2097  -28.2160
            2   O2a O    11.6200  -24.2200
            3   C1b C    12.8100  -23.5200
            4   C1c C    14.0700  -24.2200
            5   C1b C    15.2600  -23.5200
            6   N1b N    16.4500  -24.2200
            7   C1c C    17.7100  -23.5200
            8   C1a C    18.9000  -24.2200
            9   O1a O    14.0700  -25.6200
            10  C1a C    17.7100  -22.1200
            11  C8y C    11.6200  -25.6200
            12  C8y C    10.4076  -26.3200
            13  C8x C    10.4076  -27.7200
            14  C8x C    11.6200  -28.4200
            15  C8x C    12.8324  -27.7200
            16  C8x C    12.8324  -26.3200
            17  O2a O     9.2121  -25.6296
            18  C1b C     8.0247  -26.3151
            19  C2b C     6.8335  -25.6271
            20  C2a C     5.6440  -26.3138
BOND        19
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     4   9 1
            6     7  10 1
            7     2   3 1
            8     3   4 1
            9     2  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
///
ENTRY       D01807                      Drug
NAME        Mebutamate (JAN/USAN);
            Capla (TN);
            Dormate (TN)
FORMULA     C10H20N2O4
EXACT_MASS  232.1423
MOL_WEIGHT  232.2768
CLASS       Neuropsychiatric agent
             DG02007  Antianxiety, carbamate derivatives
REMARK      ATC code: N05BC04
EFFICACY    Antianxiety, Antihypertensive
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 64-55-1
            PubChem: 7848869
            ChEBI: 31804
            LigandBox: D01807
            NIKKAJI: J1.403F
ATOM        16
            1   C1d C    25.7347  -18.3649
            2   C1b C    26.9498  -17.6639
            3   C1b C    24.5198  -17.6639
            4   O7a O    28.1648  -18.3591
            5   O7a O    23.3049  -18.3649
            6   C7a C    29.3739  -17.6581
            7   C7a C    22.1015  -17.6639
            8   N1a N    30.5890  -18.3474
            9   O6a O    29.3682  -16.2562
            10  N1a N    20.8866  -18.3649
            11  O6a O    22.0898  -16.2620
            12  C1a C    25.7347  -16.9649
            13  C1c C    25.7347  -19.7649
            14  C1b C    24.5519  -20.4475
            15  C1a C    26.9548  -20.4697
            16  C1a C    24.5518  -21.8399
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
            11    1  12 1
            12    1  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
///
ENTRY       D01808                      Drug
NAME        Lobenzarit sodium (JP18/USAN);
            Lobenzarit disodium;
            Carfenil (TN)
FORMULA     C14H8ClNO4. 2Na
EXACT_MASS  334.9937
MOL_WEIGHT  335.6502
EFFICACY    Antirheumatic, Immunomodulator
  DISEASE   Rheumatoid arthritis [DS:H00630]
DBLINKS     CAS: 64808-48-6
            PubChem: 7848870
            ChEBI: 31778
            LigandBox: D01808
            NIKKAJI: J22.689K
ATOM        22
            1   C8x C    22.0257  -19.7803
            2   C8x C    22.0257  -21.1807
            3   C8y C    23.2414  -21.8809
            4   C8x C    24.4500  -21.1807
            5   C8y C    24.4500  -19.7803
            6   C8y C    23.2414  -19.0801
            7   N1b N    25.6631  -19.0810
            8   C8y C    26.8754  -19.7822
            9   C8x C    26.8688  -21.1805
            10  C8x C    28.0811  -21.8816
            11  C8x C    29.3644  -21.1824
            12  C8x C    29.2954  -19.7820
            13  C8y C    28.0831  -19.0808
            14  C6a C    23.2431  -17.6798
            15  O6a O    24.4568  -16.9811 #-
            16  O6a O    22.0311  -16.9781
            17  C6a C    28.0819  -17.6804
            18  O6a O    29.2941  -16.9792
            19  O6a O    26.8686  -16.9813 #-
            20  X   Cl   23.2431  -23.2813
            21  Z   Na   26.7218  -14.8578 #+
            22  Z   Na   24.2465  -14.8578 #+
BOND        21
            1     3   4 2
            2     4   5 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     5   6 2
            10    6  14 1
            11    6   1 1
            12   14  15 1
            13   14  16 2
            14    5   7 1
            15   13  17 1
            16   17  18 2
            17    7   8 1
            18   17  19 1
            19    3  20 1
            20    1   2 2
            21    2   3 1
///
ENTRY       D01809                      Drug
NAME        Bucillamine (JP18/INN);
            Bucilant (TN)
FORMULA     C7H13NO3S2
EXACT_MASS  223.0337
MOL_WEIGHT  223.313
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Therapeutic category: 4420
            ATC code: M01CC02
            Product: D01809<JP>
EFFICACY    Antirheumatic
INTERACTION  
DBLINKS     CAS: 65002-17-7
            PubChem: 7848871
            ChEBI: 31312
            LigandBox: D01809
            NIKKAJI: J22.800A
ATOM        13
            1   C6a C    19.8800  -16.3800
            2   C1c C    21.0700  -17.0800
            3   O6a O    18.6200  -17.0800
            4   O6a O    19.8800  -14.9800
            5   C1b C    22.2600  -16.3800
            6   S1a S    23.4500  -17.0800
            7   N1b N    21.0700  -18.4800
            8   C5a C    19.8576  -19.1800
            9   C1d C    19.8575  -20.5798
            10  O5a O    18.6621  -18.4896
            11  C1a C    18.6619  -21.2702
            12  S1a S    21.0868  -21.2897
            13  C1a C    18.6621  -19.8895
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     2   7 1 #Down
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 1
            12    9  13 1
///
ENTRY       D01810                      Drug
NAME        Nicorandil (JP18/USAN/INN);
            Sigmart (TN)
FORMULA     C8H9N3O4
EXACT_MASS  211.0593
MOL_WEIGHT  211.1748
CLASS       Cardiovascular agent
             DG01583  ATP-sensitive potassium channel opener
             DG01657  Nitrovasodilator
            Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
REMARK      Same as: C13280
            Therapeutic category: 2171
            ATC code: C01DX16
            Product: D01810<JP>
EFFICACY    Vasodilator (coronary)
COMMENT     Nicothinic acid derivative
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
            ABCC9(SUR2)/KCNJ11(KIR6.2) [HSA:10060 3767] [KO:K05033 K05004]
            GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
INTERACTION  
DBLINKS     CAS: 65141-46-0
            PubChem: 7848872
            ChEBI: 31905
            LigandBox: D01810
            NIKKAJI: J4.534I
ATOM        15
            1   C8x C    19.6303  -15.6381
            2   C8x C    19.6303  -17.0409
            3   C8x C    20.8481  -17.7423
            4   C8y C    22.0587  -17.0409
            5   C8x C    22.0587  -15.6381
            6   N5x N    20.8481  -14.9368
            7   C5a C    23.2647  -17.7351
            8   N1b N    24.4762  -17.0338
            9   C1b C    25.6877  -17.7282
            10  C1b C    26.8992  -17.0268
            11  O2a O    28.1106  -17.7210
            12  N2b N    29.3221  -17.0196 #+
            13  O3a O    30.5336  -17.7139 #-
            14  O5a O    23.2664  -19.1379
            15  O3a O    29.3190  -15.6169
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   12  13 1
            13    7  14 2
            14    4   7 1
            15   12  15 2
///
ENTRY       D01811                      Drug
NAME        Salicylamide (JAN/USP/INN);
            Salicylamide (TN)
FORMULA     C7H7NO2
EXACT_MASS  137.0477
MOL_WEIGHT  137.136
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA05
            Product (mixture): D04044<JP> D04046<JP>
EFFICACY    Analgesic
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 65-45-2
            PubChem: 7848873
            ChEBI: 32114
            PDB-CCD: OHB
            LigandBox: D01811
            NIKKAJI: J1.408G
ATOM        10
            1   C8x C    23.9552  -17.7951
            2   C8x C    23.9552  -19.1953
            3   C8x C    25.1707  -19.8954
            4   C8x C    26.3792  -19.1953
            5   C8y C    26.3792  -17.7951
            6   C8y C    25.1707  -17.0949
            7   C5a C    25.1724  -15.6947
            8   N1a N    26.3859  -14.9961
            9   O5a O    23.9608  -14.9931
            10  O1a O    27.5923  -17.0958
BOND        10
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     6   7 1
            5     1   2 2
            6     7   8 1
            7     2   3 1
            8     7   9 2
            9     3   4 2
            10    5  10 1
///
ENTRY       D01812                      Drug
NAME        Chromonar hydrochloride (USAN);
            Carbocromen hydrochloride (JAN)
FORMULA     C20H27NO5. HCl
EXACT_MASS  397.1656
MOL_WEIGHT  397.893
REMARK      ATC code: C01DX05
            Chemical structure group: DG00234
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 655-35-6
            PubChem: 7848874
            ChEBI: 31354
            LigandBox: D01812
            NIKKAJI: J2.207.618C
ATOM        27
            1   C8y C    30.1058  -14.9043
            2   C8y C    30.1058  -16.3065
            3   C8y C    28.8886  -17.0077
            4   O7x O    28.8886  -14.2032
            5   C8y C    27.6784  -14.9043
            6   C8y C    27.6845  -16.3065
            7   C8x C    26.4732  -17.0128
            8   C8x C    25.2557  -16.3169
            9   C8y C    25.2498  -14.9147
            10  C8x C    26.4611  -14.2083
            11  O2a O    24.0439  -14.2173
            12  C1b C    22.8329  -14.9184
            13  C7a C    21.6218  -14.2245
            14  O7a O    20.4108  -14.9256
            15  C1b C    19.1998  -14.2315
            16  C1a C    17.9888  -14.9326
            17  C1b C    31.3168  -17.0077
            18  C1b C    32.5278  -16.3135
            19  N1c N    33.7388  -17.0147
            20  C1b C    34.9498  -16.3207
            21  C1a C    36.1608  -17.0219
            22  O6a O    31.3199  -14.2026
            23  O6a O    21.6188  -12.8223
            24  C1a C    28.8853  -18.4099
            25  C1b C    33.7358  -18.4169
            26  C1a C    34.9486  -19.1207
            27  X   Cl   35.0185  -14.3448
BOND        27
            1    12  13 1
            2     1   2 1
            3    13  14 1
            4     2   3 2
            5    14  15 1
            6     3   6 1
            7    15  16 1
            8     5   4 1
            9     2  17 1
            10    5   6 2
            11   17  18 1
            12    6   7 1
            13   18  19 1
            14    7   8 2
            15   19  20 1
            16    8   9 1
            17   20  21 1
            18    9  10 2
            19    1  22 2
            20   10   5 1
            21   13  23 2
            22    4   1 1
            23    3  24 1
            24    9  11 1
            25   19  25 1
            26   25  26 1
            27   11  12 1
///
ENTRY       D01813                      Drug
NAME        Inositol niacinate (USAN);
            Inositol nicotinate (INN);
            Inositol hexanicotinate (JAN);
            Palohex (TN)
FORMULA     C42H30N6O12
EXACT_MASS  810.1922
MOL_WEIGHT  810.7206
REMARK      ATC code: C04AC03
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 6556-11-2
            PubChem: 7848875
            ChEBI: 31699
            LigandBox: D01813
            NIKKAJI: J3.420G
ATOM        60
            1   C1y C     7.8400  -16.1000
            2   C1y C     7.8400  -17.5000
            3   C1y C     9.0524  -18.2000
            4   C1y C    10.2649  -17.5000
            5   C1y C    10.2649  -16.1000
            6   C1y C     9.0524  -15.4000
            7   O7a O     6.6276  -15.4000
            8   C7a C     5.4151  -16.1000
            9   O6a O     5.4151  -17.5000
            10  O7a O     6.6276  -18.2000
            11  O7a O     9.0524  -14.0000
            12  C7a C     7.8400  -13.3000
            13  O6a O     6.6276  -14.0000
            14  O7a O    11.4773  -15.4000
            15  C7a C    11.4773  -14.0000
            16  O6a O    10.2649  -13.3000
            17  O7a O    11.4773  -18.2000
            18  C7a C    12.6897  -17.5000
            19  O6a O    12.6897  -16.1000
            20  O7a O     9.0524  -19.6000
            21  C7a C    10.2649  -20.3000
            22  O6a O    11.4773  -19.6000
            23  C7a C     6.6276  -19.6000
            24  O6a O     7.8400  -20.3000
            25  C8y C     7.8400  -11.9000
            26  C8x C     9.0524  -11.2000
            27  C8x C     9.0524   -9.8000
            28  C8x C     7.8400   -9.1000
            29  N5x N     6.6276   -9.8000
            30  C8x C     6.6276  -11.2000
            31  C8y C    12.6918  -13.2988
            32  C8x C    13.8883  -13.9898
            33  C8x C    15.1008  -13.2899
            34  C8x C    15.1009  -11.8899
            35  N5x N    13.9044  -11.1990
            36  C8x C    12.6919  -11.8988
            37  C8y C    13.8873  -18.1915
            38  C8x C    13.8873  -19.5997
            39  C8x C    15.0998  -20.2997
            40  C8x C    16.3122  -19.5997
            41  N5x N    16.3122  -18.1915
            42  C8x C    15.0997  -17.4915
            43  C8y C    10.2649  -21.6998
            44  C8x C     9.0713  -22.3891
            45  C8x C     9.0715  -23.7891
            46  C8x C    10.2841  -24.4889
            47  N5x N    11.4776  -23.7996
            48  C8x C    11.4774  -22.3996
            49  C8y C     5.4321  -20.2904
            50  C8x C     4.2447  -19.6049
            51  C8x C     3.0323  -20.3050
            52  C8x C     3.0324  -21.7050
            53  N5x N     4.2197  -22.3904
            54  C8x C     5.4321  -21.6904
            55  C8y C     4.1840  -15.3890
            56  C8x C     4.1843  -14.0001
            57  C8x C     2.9720  -13.2998
            58  C8x C     1.7594  -13.9995
            59  N5x N     1.7591  -15.3884
            60  C8x C     2.9714  -16.0887
BOND        66
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     8   9 2
            10    2  10 1 #Up
            11    6  11 1 #Down
            12   11  12 1
            13   12  13 2
            14    5  14 1 #Up
            15   14  15 1
            16   15  16 2
            17    4  17 1 #Down
            18   17  18 1
            19   18  19 2
            20    3  20 1 #Up
            21   20  21 1
            22   21  22 2
            23   10  23 1
            24   23  24 2
            25   12  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   15  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39   18  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   21  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   46  47 1
            51   47  48 2
            52   43  48 1
            53   23  49 1
            54   49  50 2
            55   50  51 1
            56   51  52 2
            57   52  53 1
            58   53  54 2
            59   49  54 1
            60    8  55 1
            61   55  56 2
            62   56  57 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   55  60 1
///
ENTRY       D01814                      Drug
NAME        S-Hydroprene (JAN)
FORMULA     C17H30O2
EXACT_MASS  266.2246
MOL_WEIGHT  266.4189
EFFICACY    Insecticide
COMMENT     Juvenile hormone mimic
            Insect growth inhibitor
DBLINKS     CAS: 65733-18-8
            PubChem: 7848876
            ChEBI: 32110
            LigandBox: D01814
ATOM        19
            1   C1a C    23.5812  -18.2272
            2   C1c C    24.7922  -17.5260
            3   C1b C    26.0031  -18.2272
            4   C1b C    27.2142  -17.5260
            5   C1b C    28.4252  -18.2272
            6   C1c C    29.6363  -17.5260
            7   C1b C    30.8473  -18.2272
            8   C2b C    32.0583  -17.5260
            9   C2b C    33.2694  -18.2272
            10  C2c C    34.4804  -17.5260
            11  C2b C    35.6913  -18.2272
            12  C7a C    36.9024  -17.5260
            13  O7a O    38.1134  -18.2272
            14  C1b C    39.3245  -17.5260
            15  C1a C    40.5355  -18.2272
            16  C1a C    24.7922  -16.1238
            17  C1a C    29.6363  -16.1238
            18  C1a C    34.4804  -16.1238
            19  O6a O    36.9024  -16.1238
BOND        18
            1     9  10 1
            2     2   3 1
            3    10  11 2
            4     5   6 1
            5    11  12 1
            6     1   2 1
            7    12  13 1
            8     6   7 1
            9    13  14 1
            10    3   4 1
            11   14  15 1
            12    7   8 1
            13    2  16 1
            14    6  17 1 #Down
            15    8   9 2
            16   10  18 1
            17    4   5 1
            18   12  19 2
///
ENTRY       D01815                      Drug
NAME        Oxapium iodide (JP18/INN);
            Espalexan (TN)
FORMULA     C22H34NO2. I
EXACT_MASS  471.1634
MOL_WEIGHT  471.4153
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 6577-41-9
            PubChem: 7848877
            ChEBI: 31942
            LigandBox: D01815
            NIKKAJI: J327.469A
ATOM        26
            1   X   I    16.3999  -21.9516 #-
            2   O2x O    19.2720  -18.5831
            3   C1y C    18.1379  -19.4076
            4   C1x C    18.5716  -20.7410
            5   O2x O    19.9737  -20.7406
            6   C1z C    20.4066  -19.4070
            7   C1y C    20.4066  -18.0049
            8   C8y C    21.6208  -20.1080
            9   C1b C    16.9361  -18.7233
            10  N2y N    15.7218  -19.4244 #+
            11  C1x C    14.5075  -18.7233
            12  C1x C    13.2933  -19.4244
            13  C1x C    13.2933  -20.8265
            14  C1x C    14.5075  -21.5276
            15  C1x C    15.7218  -20.8265
            16  C1a C    15.7218  -18.0223
            17  C1x C    21.6036  -17.3138
            18  C1x C    21.6038  -15.9117
            19  C1x C    20.3896  -15.2106
            20  C1x C    19.1925  -15.9016
            21  C1x C    19.1924  -17.3037
            22  C8x C    21.6208  -21.5101
            23  C8x C    22.8351  -22.2112
            24  C8x C    24.0494  -21.5101
            25  C8x C    24.0494  -20.1080
            26  C8x C    22.8351  -19.4070
BOND        28
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  10 1
            16   10  16 1
            17    7  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    7  21 1
            23    8  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28    8  26 1
///
ENTRY       D01816                      Drug
NAME        Diisopropylamine dichloroacetate (JAN);
            Liverall (TN)
FORMULA     C2H2Cl2O2. C6H15N
EXACT_MASS  229.0636
MOL_WEIGHT  230.1321
REMARK      Therapeutic category: 3919
            Chemical structure group: DG02939
            Product (DG02939): D01816<JP>
EFFICACY    Liver function improving agent
DBLINKS     CAS: 660-27-5
            PubChem: 7848878
            ChEBI: 31492
            LigandBox: D01816
            NIKKAJI: J422.637B
ATOM        13
            1   C1a C    16.3839  -16.5911
            2   C1c C    17.5946  -17.2920
            3   N1b N    18.8054  -16.5911
            4   C1c C    20.0162  -17.2920
            5   C1a C    21.2270  -16.5911
            6   C1a C    20.0162  -18.6941
            7   C1a C    17.5946  -18.6941
            8   O6a O    24.4479  -17.3675
            9   C6a C    25.6591  -16.6663
            10  C1c C    26.8703  -17.3604
            11  X   Cl   28.0815  -16.6592
            12  O6a O    25.6560  -15.2639
            13  X   Cl   26.8734  -18.7629
BOND        11
            1     2   3 1
            2     2   7 1
            3     3   4 1
            4     1   2 1
            5     4   5 1
            6     4   6 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    9  12 2
            11   10  13 1
///
ENTRY       D01817                      Drug
NAME        Iohexol (JP18/USP/INN);
            Omnipaque (TN)
FORMULA     C19H26I3N3O9
EXACT_MASS  820.8803
MOL_WEIGHT  821.1379
REMARK      Therapeutic category: 7219
            ATC code: V08AB02
            Product: D01817<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 66108-95-0
            PubChem: 7848879
            ChEBI: 31709
            LigandBox: D01817
            NIKKAJI: J18.922G
ATOM        34
            1   C5a C    18.4111  -10.4069
            2   N1b N    19.6251   -9.7080
            3   O5a O    17.1989   -9.7049
            4   C8y C    18.4100  -11.8006
            5   C8y C    19.6270  -12.5010
            6   C8y C    19.6270  -13.9019
            7   C8y C    18.4109  -14.6023
            8   C8y C    17.2019  -13.9019
            9   C8y C    17.2019  -12.5010
            10  X   I    18.4092  -16.0032
            11  X   I    15.9882  -11.8016
            12  X   I    20.8399  -11.8001
            13  C5a C    15.9882  -14.6015
            14  N1b N    14.7805  -13.8949
            15  C1b C    13.5707  -14.5954
            16  C1c C    12.3609  -13.8949
            17  O5a O    15.9836  -16.0023
            18  O1a O    12.3609  -12.4941
            19  N1c N    20.8368  -14.6023
            20  C5a C    22.0467  -13.9090
            21  C1a C    23.2565  -14.6095
            22  C1b C    11.1473  -14.5947
            23  O1a O     9.9346  -13.8936
            24  O5a O    22.0499  -12.5082
            25  C1b C    20.8338  -16.0032
            26  C1c C    22.0453  -16.7062
            27  O1a O    22.0423  -18.1070
            28  C1b C    23.2601  -16.0085
            29  O1a O    24.4718  -16.7116
            30  C1b C    20.8373  -10.4100
            31  C1c C    22.0514   -9.7110
            32  C1b C    23.2638  -10.4130
            33  O1a O    22.0533   -8.3102
            34  O1a O    24.4779   -9.7141
BOND        34
            1    14  15 1
            2     4   5 1
            3    15  16 1
            4     7  10 1
            5     5   6 2
            6    13  17 2
            7     9  11 1
            8    16  22 1
            9    22  23 1
            10   20  24 2
            11    4   1 1
            12    1   2 1
            13    1   3 2
            14    6   7 1
            15   16  18 1
            16   19  25 1
            17    5  12 1
            18   25  26 1
            19    6  19 1
            20   26  27 1
            21    7   8 2
            22   26  28 1
            23   19  20 1
            24   28  29 1
            25    8  13 1
            26    2  30 1
            27   20  21 1
            28   30  31 1
            29    8   9 1
            30   31  32 1
            31   13  14 1
            32   31  33 1
            33    9   4 2
            34   32  34 1
///
ENTRY       D01818                      Drug
NAME        Proglumide (JP18/USAN/INN);
            Nulsa (TN)
FORMULA     C18H26N2O4
EXACT_MASS  334.1893
MOL_WEIGHT  334.41
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      ATC code: A02BX06
EFFICACY    Anti-ulcerative, Gastrin (cholecystokinin B) receptor antagonist
TARGET      CCKBR [HSA:887] [KO:K04195]
INTERACTION  
DBLINKS     CAS: 6620-60-6
            PubChem: 7848880
            ChEBI: 32058
            LigandBox: D01818
            NIKKAJI: J237.406D
ATOM        24
            1   C1a C    19.9298  -15.6483
            2   C1b C    21.1407  -16.3424
            3   C1b C    22.3516  -15.6414
            4   N1c N    23.5625  -16.3353
            5   C5a C    24.7733  -15.6342
            6   C1c C    25.9842  -16.3281
            7   C1b C    27.1951  -15.6271
            8   C1b C    28.4060  -16.3212
            9   C6a C    29.6169  -15.6201
            10  O6a O    30.8277  -16.3140
            11  C1b C    23.5655  -17.7373
            12  C1b C    22.3528  -18.4411
            13  C1a C    22.3560  -19.8432
            14  O5a O    24.7703  -14.2322
            15  N1b N    25.9873  -17.7302
            16  C5a C    27.2031  -18.4287
            17  C8y C    27.2061  -19.8308
            18  O5a O    28.4157  -17.7249
            19  O6a O    29.6138  -14.2181
            20  C8x C    25.9954  -20.5282
            21  C8x C    25.9985  -21.9303
            22  C8x C    27.2143  -22.6286
            23  C8x C    28.4271  -21.9249
            24  C8x C    28.4240  -20.5228
BOND        24
            1     1   2 1
            2    12  13 1
            3     6   7 1
            4     5  14 2
            5     3   4 1
            6     6  15 1
            7     7   8 1
            8    15  16 1
            9    16  17 1
            10    8   9 1
            11   16  18 2
            12    4   5 1
            13    9  19 2
            14    9  10 1
            15    2   3 1
            16    4  11 1
            17    5   6 1
            18   11  12 1
            19   17  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  17 1
///
ENTRY       D01819                      Drug
NAME        Cefotiam hydrochloride (JP18/USP);
            Ceradon (TN);
            Pansporin (TN)
FORMULA     C18H23N9O4S3. 2HCl
EXACT_MASS  597.0569
MOL_WEIGHT  598.55
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Therapeutic category: 6132
            ATC code: J01DC07
            Chemical structure group: DG00563
            Product (DG00563): D01819<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 66309-69-1
            PubChem: 7848881
            ChEBI: 31374
            LigandBox: D01819
            NIKKAJI: J290.245A
ATOM        36
            1   C1y C    11.2206  -16.3740
            2   N1y N    11.2206  -17.7676
            3   C2y C    12.4277  -18.4643
            4   C2y C    13.6347  -17.7676
            5   C1x C    13.6347  -16.3740
            6   S2x S    12.4277  -15.6771
            7   C1y C     9.8268  -16.3740
            8   C5x C     9.8268  -17.7676
            9   N1b N     8.6200  -15.6771
            10  C5a C     7.4128  -16.3740
            11  O5a O     7.4128  -17.7676
            12  O5x O     8.6200  -18.4643
            13  C1b C     6.2058  -15.6771
            14  C1b C    14.8602  -18.4755
            15  C6a C    12.4277  -19.8579
            16  O6a O    11.2038  -20.5647
            17  O6a O    13.6177  -20.5452
            18  C8y C     4.9794  -16.3856
            19  S2a S    16.0721  -17.7760
            20  C8y C    17.2788  -18.4730
            21  N5x N    17.6839  -19.8742
            22  N5x N    19.0782  -19.9044
            23  N5x N    19.5378  -18.5177
            24  N4y N    18.4274  -17.6737
            25  C8x C     3.8295  -15.5758
            26  S2x S     2.6994  -16.4195
            27  C8y C     3.1525  -17.7550
            28  N5x N     4.5626  -17.8069
            29  C1b C    18.3879  -16.2408
            30  C1b C    19.5969  -15.4975
            31  N1c N    20.8190  -16.1586
            32  C1a C    21.9853  -15.4412
            33  C1a C    20.7884  -17.5683
            34  N1a N     2.3031  -18.8948
            35  X   Cl   22.4700  -19.6700
            36  X   Cl   22.4700  -19.6700
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   18  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   18  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   27  34 1
BRACKET     1    20.8600  -20.3700   20.8600  -18.9700
            1    23.2400  -18.9700   23.2400  -20.3700
            1  2
  ORIGINAL  1   36
  REPEAT    1   37
///
ENTRY       D01820                      Drug
NAME        Alclometasone dipropionate (JAN/USP);
            Aclovate (TN)
FORMULA     C28H37ClO7
EXACT_MASS  520.2228
MOL_WEIGHT  521.0422
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: D07AB10 S01BA10
            Chemical structure group: DG00415
            Product (DG00415): D01820<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 66734-13-2
            PubChem: 7848882
            ChEBI: 31184
            LigandBox: D01820
            NIKKAJI: J18.599J
ATOM        36
            1   C2x C    19.1662  -17.6173
            2   C5x C    19.1662  -18.9788
            3   C2x C    20.3484  -19.6596
            4   C2x C    20.3484  -16.9363
            5   C1z C    21.5234  -17.6173
            6   C2y C    21.5174  -18.9788
            7   C1x C    22.6938  -19.6648
            8   C1y C    23.8760  -18.9889
            9   C1y C    22.7055  -16.9416
            10  C1y C    23.8760  -17.6302
            11  C1x C    23.8982  -14.9141
            12  C1y C    22.6466  -15.5835
            13  C1z C    25.0689  -15.6027
            14  C1y C    25.0525  -16.9568
            15  C1x C    27.4434  -16.9390
            16  C1y C    27.4139  -15.6313
            17  C1z C    26.2495  -14.9400
            18  O5x O    17.9874  -19.6603
            19  C1a C    21.5112  -16.2556
            20  X   Cl   25.0537  -19.6724
            21  C1a C    25.0598  -14.2869
            22  O1a O    21.5430  -14.8930
            23  C5a C    26.2425  -13.2278
            24  C1b C    25.0599  -12.5530
            25  O7a O    27.4252  -14.2477
            26  O5a O    27.4136  -12.5401
            27  C7a C    29.1328  -14.2477
            28  C1a C    28.7732  -15.6300
            29  O7a O    23.8841  -13.2399
            30  C7a C    22.7016  -12.5652
            31  C1b C    21.5257  -13.2520
            32  O6a O    22.6705  -11.1576
            33  C1a C    20.3430  -12.5773
            34  O6a O    29.8136  -15.4267
            35  C1b C    29.8136  -13.0685
            36  C1a C    31.1753  -13.0685
BOND        39
            1     2  18 2
            2     9   5 1
            3     5  19 1 #Up
            4     5   4 1
            5     4   1 2
            6     8  20 1 #Down
            7     1   2 1
            8     9  10 1
            9    13  21 1 #Up
            10   10  14 1
            11   12  22 1 #Up
            12   13  11 1
            13   17  23 1 #Up
            14   23  26 2
            15   11  12 1
            16   23  24 1
            17   12   9 1
            18   17  25 1 #Down
            19    2   3 1
            20    3   6 2
            21   25  27 1
            22    5   6 1
            23   16  28 1 #Down
            24    6   7 1
            25   24  29 1
            26    7   8 1
            27   29  30 1
            28   13  14 1
            29   30  31 1
            30   15  16 1
            31   30  32 2
            32   16  17 1
            33   31  33 1
            34   17  13 1
            35   27  34 2
            36   14  15 1
            37   27  35 1
            38    8  10 1
            39   35  36 1
///
ENTRY       D01821                      Drug
NAME        Micronomicin sulfate (JP18);
            Sagamicin (TN);
            Santemycin (TN)
FORMULA     C20H41N5O7. H2SO4
EXACT_MASS  561.268
MOL_WEIGHT  561.6473
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: S01AA22
            Chemical structure group: DG01123
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 66803-19-8
            PubChem: 7848883
            ChEBI: 31844
            LigandBox: D01821
            NIKKAJI: J1.944.295K
ATOM        37
            1   C1y C    33.6976  -13.3367
            2   C1x C    33.6976  -11.9365
            3   C1x C    32.4820  -11.2364
            4   C1y C    31.2737  -11.9365
            5   C1y C    31.2737  -13.3367
            6   O2x O    32.4820  -14.0368
            7   O2a O    30.0605  -14.0358
            8   C1y C    30.0595  -15.4360
            9   C1y C    28.8455  -16.1317
            10  C1y C    28.8445  -17.5318
            11  C1y C    30.0564  -18.2328
            12  C1x C    31.2696  -17.5335
            13  C1y C    31.2707  -16.1334
            14  O2a O    27.6313  -18.2309
            15  C1b C    34.9099  -14.0373
            16  N1a N    30.0605  -11.2373
            17  N1a N    32.4831  -15.4331
            18  N1a N    30.0554  -19.6330
            19  O1a O    27.6341  -15.4290
            20  N1b N    34.9091  -15.4375
            21  C1a C    36.1214  -16.1383
            22  C1y C    26.4138  -18.9232
            23  O2x O    25.2056  -18.2149
            24  C1x C    23.9882  -18.9073
            25  C1z C    23.9788  -20.3078
            26  C1y C    25.1873  -21.0161
            27  C1y C    26.4046  -20.3238
            28  O1a O    27.6126  -21.0319
            29  N1b N    25.1779  -22.4162
            30  C1a C    23.9608  -23.1083
            31  C1a C    22.7888  -20.9846
            32  O1a O    22.7664  -19.6078
            33  S4a S    34.3531  -21.4828
            34  O1d O    35.7531  -21.4828
            35  O1d O    34.3927  -22.8828
            36  O1d O    34.3927  -20.0829
            37  O1d O    32.9531  -21.4828
BOND        38
            1     9  19 1 #Up
            2     2   3 1
            3    15  20 1
            4     3   4 1
            5    20  21 1
            6     4   5 1
            7    22  14 1 #Down
            8     5   6 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   22  23 1
            14   23  24 1
            15   24  25 1
            16   25  26 1
            17   26  27 1
            18   27  22 1
            19   12  13 1
            20   27  28 1 #Down
            21   13   8 1
            22    6   1 1
            23   10  14 1 #Down
            24   26  29 1 #Up
            25   29  30 1
            26    1  15 1 #Up
            27    5   7 1 #Down
            28    4  16 1 #Down
            29   13  17 1 #Up
            30    8   7 1 #Down
            31   11  18 1 #Up
            32    1   2 1
            33   25  31 1 #Down
            34   25  32 1 #Up
            35   33  34 1
            36   33  35 2
            37   33  36 2
            38   33  37 1
///
ENTRY       D01822                      Drug
NAME        Clofenamide (JAN/INN)
FORMULA     C6H7ClN2O4S2
EXACT_MASS  269.9536
MOL_WEIGHT  270.7138
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
             DG01534  Carbonic anhydrase inhibitor
REMARK      ATC code: C03BA07
EFFICACY    Diuretic, Carbonic anhydrase inhibitor
COMMENT     Sulfonamide derivative
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 671-95-4
            PubChem: 7848884
            ChEBI: 31418
            LigandBox: D01822
            NIKKAJI: J4.524A
ATOM        15
            1   C8y C     8.4700  -16.6600
            2   C8x C     8.4700  -18.0600
            3   C8x C     9.6824  -18.7600
            4   C8y C    10.8949  -18.0600
            5   C8y C    10.8949  -16.6600
            6   C8x C     9.6824  -15.9600
            7   S4a S     7.2576  -15.9600
            8   S4a S    12.1260  -15.9490
            9   X   Cl   12.1260  -18.7710
            10  N1a N     6.0451  -15.2600
            11  O3c O     7.9730  -14.7435
            12  O3c O     6.5537  -17.1569
            13  N1a N    13.3384  -15.2490
            14  O3c O    11.4267  -14.7381
            15  O3c O    12.8268  -17.1626
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     4   9 1
            10    7  10 1
            11    7  11 2
            12    7  12 2
            13    8  13 1
            14    8  14 2
            15    8  15 2
///
ENTRY       D01823                      Drug
NAME        Ufenamate (JAN/INN);
            Flufenamic acid butyl ester;
            Combec (TN)
FORMULA     C18H18F3NO2
EXACT_MASS  337.129
MOL_WEIGHT  337.3362
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      Therapeutic category: 2649
            ATC code: M01AG03
            Chemical structure group: DG00757
            Product (DG00757): D01823<JP> D03254<JP>
EFFICACY    Analgesic, Anti-inflammatory (topical), COX inhibitor
COMMENT     Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 67330-25-0
            PubChem: 7848885
            ChEBI: 32276
            LigandBox: D01823
            NIKKAJI: J22.205D
ATOM        24
            1   C8x C    11.6200  -22.0500
            2   C8x C    11.6200  -23.4500
            3   C8x C    12.8800  -24.2200
            4   C8x C    14.0700  -23.4500
            5   C8y C    14.0700  -22.0500
            6   C8y C    12.8800  -21.3500
            7   C8x C    16.5200  -23.4500
            8   C8y C    16.5200  -22.0500
            9   N1b N    15.2600  -21.3500
            10  C8x C    17.7100  -24.2200
            11  C8x C    18.9000  -23.4500
            12  C8y C    18.9000  -22.0500
            13  C8x C    17.7100  -21.3500
            14  C7a C    12.8800  -19.9500
            15  O6a O    11.6200  -19.2500
            16  O7a O    14.0700  -19.2500
            17  C1b C    14.0700  -17.8500
            18  C1b C    15.2824  -17.1500
            19  C1b C    16.4779  -17.8404
            20  C1a C    17.6653  -17.1549
            21  C1d C    20.1153  -21.3549
            22  X   F    19.4153  -20.1425
            23  X   F    20.8153  -22.5674
            24  X   F    21.3277  -20.6549
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   12  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
///
ENTRY       D01824                      Drug
NAME        Phenprobamate (JAN/INN);
            Spantol (TN)
FORMULA     C10H13NO2
EXACT_MASS  179.0946
MOL_WEIGHT  179.2157
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
REMARK      ATC code: M03BA01
EFFICACY    Skeletal muscle relaxant
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 673-31-4
            PubChem: 7848886
            ChEBI: 31992
            LigandBox: D01824
            NIKKAJI: J3.316B
ATOM        13
            1   N1a N    30.8700  -19.3200
            2   C7a C    29.6800  -18.6200
            3   O7a O    28.4200  -19.3200
            4   C1b C    27.2300  -18.6200
            5   C1b C    26.0400  -19.3200
            6   C1b C    24.7800  -18.6200
            7   C8y C    23.5900  -19.3200
            8   O6a O    29.6800  -17.2200
            9   C8x C    23.5900  -20.7200
            10  C8x C    22.4000  -21.3500
            11  C8x C    21.1400  -20.6500
            12  C8x C    21.1400  -19.2500
            13  C8x C    22.4000  -18.6200
BOND        13
            1     6   7 1
            2     3   4 1
            3     2   8 2
            4     4   5 1
            5     2   3 1
            6     5   6 1
            7     1   2 1
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13   7 1
///
ENTRY       D01825                      Drug
NAME        Fluocinolone acetonide (JP18/USP/INN);
            Fluocet (TN);
            Retisert (TN);
            Synalar (TN)
FORMULA     C24H30F2O6
EXACT_MASS  452.201
MOL_WEIGHT  452.4882
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: C05AA10 D07AC04 S01BA15 S02BA08
            Product: D01825<JP/US>
            Product (mixture): D04795<JP/US> D11089<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 67-73-2
            PubChem: 7848887
            ChEBI: 31623
            LigandBox: D01825
            NIKKAJI: J1.414A
ATOM        32
            1   C2x C    18.6900  -29.1900
            2   C5x C    18.6900  -30.5200
            3   C2x C    19.8800  -31.2200
            4   C2y C    21.0700  -30.5200
            5   C1z C    21.0700  -29.1900
            6   C2x C    19.8800  -28.4900
            7   C1y C    22.2600  -31.2200
            8   C1x C    23.4500  -30.5200
            9   C1y C    23.4500  -29.1900
            10  C1z C    22.2600  -28.4900
            11  C1y C    24.5000  -28.4900
            12  C1z C    24.5000  -27.1600
            13  C1x C    23.4500  -26.4600
            14  C1y C    22.2600  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.5700  -31.2200
            19  C1a C    21.0700  -27.7900
            20  X   F    22.2600  -29.8200
            21  O1a O    21.0700  -26.4600
            22  C1a C    24.5000  -25.7600
            23  C5a C    25.6900  -24.8500
            24  O2x O    27.0900  -25.5500
            25  O5a O    26.8800  -24.2200
            26  C1b C    24.5000  -24.2200
            27  O1a O    23.4500  -24.8500
            28  O2x O    28.2800  -27.1600
            29  C1z C    28.4900  -25.5500
            30  C1a C    29.8900  -25.5500
            31  C1a C    28.4900  -24.2200
            32  X   F    22.2600  -32.6200
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
            36    7  32 1 #Down
///
ENTRY       D01826                      Drug
NAME        Isepamicin sulfate (JP18);
            Isepacin (TN)
FORMULA     C22H43N5O12. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Therapeutic category: 6123
            ATC code: J01GB11
            Chemical structure group: DG00613
            Product (DG00613): D01826<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 67814-76-0
            PubChem: 7848888
            ChEBI: 31722
            LigandBox: D01826
            NIKKAJI: J245.543I
ATOM        44
            1   S4a S    39.5251  -14.9690
            2   O1d O    40.9206  -14.9690
            3   O1d O    38.1296  -14.9621
            4   O1d O    39.5180  -16.3644
            5   O1d O    39.5180  -13.5735
            6   C1y C    33.2500  -13.0900
            7   C1y C    33.2500  -11.6900
            8   C1y C    32.0600  -10.9900
            9   C1y C    30.8000  -11.6900
            10  C1y C    30.8000  -13.0900
            11  O2x O    32.0600  -13.7900
            12  O2a O    29.6100  -13.7900
            13  C1y C    29.6100  -15.1900
            14  C1y C    28.3500  -15.8900
            15  C1y C    28.3500  -17.2900
            16  C1y C    29.6100  -17.9900
            17  C1x C    30.8000  -17.2900
            18  C1y C    30.8000  -15.8900
            19  O2a O    27.0900  -17.9900
            20  C1b C    34.4400  -13.7900
            21  O1a O    29.6100  -10.9900
            22  N1a N    32.0600  -15.1900
            23  N1b N    29.6100  -19.3900
            24  O1a O    27.0900  -15.1900
            25  N1a N    34.4400  -15.1900
            26  C1y C    25.8300  -17.4300
            27  O2x O    25.8300  -16.0300
            28  C1x C    24.5000  -15.3300
            29  C1z C    23.3800  -16.1000
            30  C1y C    23.3800  -17.5000
            31  C1y C    24.6400  -18.1300
            32  O1a O    24.7100  -19.5300
            33  O1a O    22.2600  -15.4000
            34  N1b N    22.1900  -18.2000
            35  C1a C    21.0000  -17.6400
            36  O1a O    34.4400  -10.9900
            37  O1a O    32.0600   -9.5900
            38  C5a C    30.8000  -20.0900
            39  C1c C    31.9900  -19.3900
            40  C1b C    33.2500  -20.0900
            41  N1a N    34.4400  -19.3900
            42  O5a O    30.8000  -21.4900
            43  O1a O    31.9900  -17.9900
            44  C1a C    23.3800  -14.4900
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5    13  14 1
            6    14  15 1
            7    15  16 1
            8    26  27 1
            9    27  28 1
            10   28  29 1
            11   29  30 1
            12   30  31 1
            13   31  26 1
            14   16  17 1
            15   31  32 1 #Down
            16   17  18 1
            17   18  13 1
            18   29  33 1 #Up
            19   11   6 1
            20   30  34 1 #Up
            21   15  19 1 #Down
            22   34  35 1
            23    6  20 1 #Up
            24   10  12 1 #Down
            25    9  21 1 #Down
            26   18  22 1 #Up
            27   13  12 1 #Down
            28    7  36 1 #Down
            29   16  23 1 #Up
            30    8  37 1 #Up
            31    6   7 1
            32   14  24 1 #Up
            33    7   8 1
            34   20  25 1
            35    8   9 1
            36   26  19 1 #Down
            37    9  10 1
            38   10  11 1
            39   23  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   38  42 2
            44   39  43 1 #Up
            45   29  44 1 #Down
BRACKET     1    36.6800  -17.3600   36.6800  -12.6000
            1    42.1400  -12.6000   42.1400  -17.3600
            1  x
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D01827                      Drug
NAME        Teprenone (JP18/INN);
            Selbex (TN)
FORMULA     C23H38O
EXACT_MASS  330.2923
MOL_WEIGHT  330.5472
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Same as: C13297
            Therapeutic category: 2329
            Product: D01827<JP>
EFFICACY    Anti-ulcerative, Mucosal protectant
INTERACTION  
DBLINKS     CAS: 6809-52-5
            PubChem: 7848889
            ChEBI: 31649
            LigandBox: D01827
            NIKKAJI: J24.196B
ATOM        24
            1   C1a C    13.3608  -19.0202
            2   C2c C    15.2031  -18.3183
            3   C2b C    16.4153  -19.0130
            4   C1b C    17.6276  -18.3112
            5   C1b C    18.8399  -19.0060
            6   C5a C    20.5422  -18.3042
            7   C1a C    21.7544  -18.9989
            8   C1a C    15.2000  -16.9147
            9   O5a O    20.5391  -16.9006
            10  C2c C    15.2031  -18.3183
            11  C2b C    16.4153  -19.0130
            12  C1b C    17.6276  -18.3112
            13  C1b C    18.8399  -19.0060
            14  C1a C    15.2000  -16.9147
            15  C2c C    15.2031  -18.3183
            16  C2b C    16.4153  -19.0130
            17  C1b C    17.6276  -18.3112
            18  C1b C    18.8399  -19.0060
            19  C1a C    15.2000  -16.9147
            20  C2c C    15.2031  -18.3183
            21  C2b C    16.4153  -19.0130
            22  C1b C    17.6276  -18.3112
            23  C1b C    18.8399  -19.0060
            24  C1a C    15.2000  -16.9147
BOND        23
            1     6   7 1
            2     6   9 2
            3     1   2 1
            4     3   4 1
            5     4   5 1
            6     2   8 1
            7     2   3 2
            8     5  10 1
            9    11  12 1
            10   12  13 1
            11   10  14 1
            12   10  11 2
            13   13  15 1
            14   16  17 1
            15   17  18 1
            16   15  19 1
            17   15  16 2
            18   18  20 1
            19   21  22 1
            20   22  23 1
            21   20  24 1
            22   20  21 2
            23   23   6 1
BRACKET     1    14.9100  -19.7400   14.9100  -16.0300
            1    19.3900  -16.0300   19.3900  -19.7400
            1  4
  ORIGINAL  1    2   3   4   5   8
  REPEAT    1   10  11  12  13  14  15  16  17  18  19  20  21  22  23  24
///
ENTRY       D01828                      Drug
NAME        Amlexanox (JP18/USAN/INN);
            Aphthasol (TN);
            Solfa (TN)
FORMULA     C16H14N2O4
EXACT_MASS  298.0954
MOL_WEIGHT  298.2934
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      ATC code: A01AD07 R03DX01
EFFICACY    Antiallergic, Mediator release inhibitor
DBLINKS     CAS: 68302-57-8
            PubChem: 7848890
            ChEBI: 31205
            PDB-CCD: ANW
            LigandBox: D01828
            NIKKAJI: J22.801J
ATOM        22
            1   C8y C    22.3300  -17.5700
            2   C8y C    22.3300  -16.1700
            3   C8x C    21.1400  -15.4700
            4   C8y C    19.8800  -16.1700
            5   C8y C    19.8800  -17.5700
            6   N5x N    21.1400  -18.2700
            7   C8y C    18.6900  -15.4700
            8   C8y C    17.5000  -16.1700
            9   C8y C    17.5000  -17.5700
            10  O2x O    18.6900  -18.2700
            11  C8x C    16.2400  -15.4700
            12  C8y C    15.0500  -16.1700
            13  C8x C    15.0500  -17.5700
            14  C8x C    16.2400  -18.2700
            15  N1a N    23.5200  -18.2700
            16  C6a C    23.5200  -15.4700
            17  O6a O    24.7100  -16.1700
            18  O6a O    23.5200  -14.0700
            19  O5x O    18.6900  -14.0700
            20  C1c C    13.7900  -15.4700
            21  C1a C    12.6000  -16.1700
            22  C1a C    13.7900  -14.0700
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    1  15 1
            18    2  16 1
            19   16  17 1
            20   16  18 2
            21    7  19 2
            22   12  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D01829                      Drug
NAME        Pentamycin (JAN);
            Fungchromin (INN)
FORMULA     C35H58O12
EXACT_MASS  670.3928
MOL_WEIGHT  670.8278
SEQUENCE    0 Mak  1 Mad  2 Mad  3 Mad  4 Mad  5 Mad  6 Mtk  7 Mak  8 Mak
            9 Mak  10 Mak  11 Mak  12 Mak
  TYPE      PK
REMARK      Same as: C13299
            ATC code: G01AA11
EFFICACY    Antifungal, Antiprotozoal
COMMENT     Polyene
DBLINKS     CAS: 6834-98-6
            PubChem: 7848891
            ChEBI: 31639
            LigandBox: D01829
            NIKKAJI: J15.569A
ATOM        47
            1   O7a O    27.1894  -17.4320
            2   C1c C    27.1894  -18.8360
            3   C1c C    28.4083  -19.5381
            4   C2b C    30.8268  -19.5432
            5   C2b C    32.0391  -18.8427
            6   C2b C    33.2456  -19.5539
            7   C2b C    34.4572  -18.8643
            8   C2b C    35.6594  -19.5817
            9   C2b C    36.8755  -18.8920
            10  C2b C    38.0684  -19.6114
            11  C2b C    39.2870  -18.9349
            12  C2c C    40.4766  -19.6536
            13  C1c C    41.7404  -18.9826
            14  C1c C    41.7214  -17.5930
            15  C7a C    28.4083  -16.7299
            16  O6a O    29.6169  -17.4371
            17  C1c C    29.6331  -14.6364
            18  C1c C    28.4163  -15.3296
            19  C1c C    32.0486  -14.6444
            20  C1b C    30.8351  -15.3436
            21  C1c C    34.5081  -14.6487
            22  C1b C    33.2783  -15.3371
            23  C1c C    36.9529  -14.7081
            24  C1b C    35.7290  -15.3818
            25  O1a O    39.3043  -17.5472
            26  C1c C    40.5192  -16.8810
            27  C1b C    40.5498  -15.4960
            28  C1c C    39.3656  -14.7770
            29  C1b C    38.1508  -15.4431
            30  O1a O    39.3966  -13.3732
            31  O1a O    36.9861  -13.3043
            32  O1a O    34.5295  -13.2447
            33  O1a O    32.0418  -13.2403
            34  O1a O    29.6428  -13.2323
            35  C1c C    27.2044  -14.6206
            36  C1b C    25.9909  -15.3189
            37  C1b C    24.7783  -14.6168
            38  C1b C    23.5656  -15.3189
            39  C1b C    22.3530  -14.6168
            40  C1a C    21.1405  -15.3189
            41  C1a C    25.9737  -19.5386
            42  O1a O    28.4115  -20.9422
            43  C1a C    40.4255  -21.0574
            44  O1a O    42.8956  -19.7084
            45  O1a O    42.9479  -16.9096
            46  C2b C    29.6087  -18.8411
            47  O1a O    27.2095  -13.2165
BOND        47
            1     4   5 1
            2    29  23 1
            3    23  24 1
            4     1   2 1
            5     2   3 1
            6     5   6 2
            7    11  12 2
            8    12  13 1
            9    26  25 1 #Down
            10   26  27 1
            11   27  28 1
            12   28  29 1
            13   13  14 1
            14   28  30 1 #Up
            15   14  26 1
            16   23  31 1 #Up
            17    6   7 1
            18   21  32 1 #Up
            19    3  46 1
            20   19  33 1 #Up
            21   15   1 1
            22   17  34 1 #Up
            23    7   8 2
            24   18  35 1
            25   15  16 2
            26   35  36 1
            27   20  17 1
            28   36  37 1
            29   17  18 1
            30   37  38 1
            31   18  15 1
            32   38  39 1
            33    8   9 1
            34   39  40 1
            35    2  41 1 #Up
            36   22  19 1
            37    3  42 1 #Down
            38   19  20 1
            39   12  43 1
            40   46   4 2
            41   13  44 1 #Down
            42    9  10 2
            43   14  45 1 #Up
            44   24  21 1
            45   21  22 1
            46   10  11 1
            47   35  47 1 #Up
///
ENTRY       D01830                      Drug
NAME        Arotinolol hydrochloride (JP18);
            Almarl (TN)
FORMULA     C15H21N3O2S3. HCl
EXACT_MASS  407.0563
MOL_WEIGHT  408.0021
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Therapeutic category: 2123
            Chemical structure group: DG01303
            Product (DG01303): D01830<JP>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 68377-91-3
            PubChem: 7848892
            ChEBI: 31239
            LigandBox: D01830
            NIKKAJI: J365.013H
ATOM        24
            1   X   Cl   25.4183  -19.9577
            2   C1d C    26.1100  -13.5100
            3   C1a C    27.3000  -14.2100
            4   N1b N    24.9200  -14.2100
            5   C1a C    26.1100  -12.1100
            6   C1a C    27.3000  -12.8100
            7   C1b C    23.7300  -13.5100
            8   C1c C    22.5400  -14.2100
            9   C1b C    21.3500  -13.5100
            10  S2a S    20.1600  -14.2100
            11  O1a O    22.5400  -15.6100
            12  C8y C    20.1600  -15.6100
            13  N5x N    19.0400  -16.4500
            14  C8y C    19.4600  -17.7100
            15  C8x C    20.8600  -17.7100
            16  S2x S    21.2800  -16.4500
            17  C8y C    18.6200  -18.8300
            18  S2x S    17.2200  -18.8300
            19  C8y C    16.8000  -20.1600
            20  C8x C    17.9200  -21.0000
            21  C8x C    19.0400  -20.1600
            22  C5a C    15.4000  -20.1600
            23  O5a O    14.7000  -18.9700
            24  N1a N    14.7000  -21.3500
BOND        24
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   17  21 2
            22   19  22 1
            23   22  23 2
            24   22  24 1
///
ENTRY       D01831                      Drug
NAME        Buserelin acetate (JAN/USAN);
            Suprecur (TN)
FORMULA     C60H86N16O13. C2H4O2
EXACT_MASS  1298.6772
MOL_WEIGHT  1299.4762
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Same as: C13301
            Therapeutic category: 2499
            ATC code: L02AE01
            Chemical structure group: DG00729
            Product (DG00729): D01831<JP>
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 68630-75-1
            PubChem: 7848893
            ChEBI: 31324
            LigandBox: D01831
            NIKKAJI: J364.877J
ATOM        93
            1   O6a O    35.0697  -19.8030
            2   C6a C    35.0627  -21.1835
            3   C1a C    33.8637  -21.8678
            4   O6a O    36.2548  -21.8798
            5   C1y C    32.7600  -17.1500
            6   N1y N    31.3600  -17.1500
            7   C1x C    30.9400  -18.4800
            8   C1x C    32.0600  -19.3200
            9   C1x C    33.1800  -18.4800
            10  C8x C    14.7700  -11.4800
            11  C8x C    14.0700  -10.2900
            12  C8x C    12.6700  -10.2900
            13  C8x C    11.9700  -11.4800
            14  C8y C    14.0700  -12.6700
            15  C8y C    12.6700  -12.6700
            16  C8y C    12.2500  -14.0000
            17  C8x C    13.3700  -14.7700
            18  N4x N    14.4900  -14.0000
            19  C1b C    28.9800  -19.0400
            20  C5a C    12.2500  -17.2200
            21  N1b N    13.4400  -16.5200
            22  C1c C    14.6300  -17.2200
            23  C5a C    15.8200  -16.5200
            24  N1b N    17.0100  -17.2200
            25  C1c C    18.2000  -16.5200
            26  C5a C    19.3900  -17.2200
            27  N1b N    20.5800  -16.5200
            28  C1c C    21.7700  -17.2200
            29  C5a C    22.9600  -16.5200
            30  N1b N    24.2200  -17.2200
            31  C1c C    25.4100  -16.5200
            32  C5a C    26.6000  -17.2200
            33  N1b N    27.7900  -16.5200
            34  C1c C    28.9800  -17.2200
            35  C5a C    30.1700  -16.5200
            36  O5a O    15.8200  -15.1900
            37  C1b C    18.2000  -14.8400
            38  C8y C    19.3900  -14.1400
            39  C8x C    20.5800  -14.7700
            40  C8x C    21.7700  -14.1400
            41  C8y C    21.7700  -12.7400
            42  C8x C    20.5800  -12.0400
            43  C8x C    19.3900  -12.7400
            44  O1a O    22.9600  -12.0400
            45  O5a O    19.3900  -18.6200
            46  C1b C    21.7700  -18.6200
            47  O5a O    22.9600  -15.1200
            48  O5a O    30.1700  -15.1200
            49  O5a O    26.6000  -18.5500
            50  C1c C    11.0600  -16.5200
            51  N1b N     9.8700  -17.2200
            52  C5a C     8.6800  -16.5200
            53  C1c C     7.4900  -17.2200
            54  N1b N     6.3000  -16.5200
            55  C5a C     5.1100  -17.2200
            56  O5a O    12.2500  -18.6200
            57  C1b C    11.0600  -14.7700
            58  O5a O     8.6800  -15.1900
            59  C1b C     7.4900  -18.6200
            60  C8y C     8.6800  -19.3200
            61  N4x N     8.6800  -20.7200
            62  C8x C     9.9400  -21.1400
            63  N5x N    10.7800  -20.0900
            64  C8x C    10.0100  -18.9000
            65  O5a O     5.1100  -18.6200
            66  C1b C    14.6300  -18.6200
            67  O1a O    15.8200  -19.3200
            68  O2a O    20.5800  -19.2500
            69  C1d C    20.5800  -20.6500
            70  C1a C    20.5800  -22.0500
            71  C1y C     3.9200  -16.5200
            72  N1x N     3.9200  -15.1900
            73  C5x C     2.5900  -14.7700
            74  C1x C     1.7500  -15.8900
            75  C1x C     2.5900  -17.0100
            76  O5x O     2.1700  -13.4400
            77  C1a C    19.2500  -20.6500
            78  C1a C    21.9800  -20.6500
            79  C1b C    30.1700  -19.7400
            80  C1b C    30.1700  -21.1400
            81  N1b N    28.9800  -21.7700
            82  C2c C    27.7900  -21.0000
            83  N1a N    26.6000  -21.6300
            84  N2a N    27.7900  -19.6000
            85  C5a C    33.9500  -16.4500
            86  N1b N    35.1400  -17.1500
            87  O5a O    33.9500  -15.0500
            88  C1b C    36.3300  -16.4500
            89  C1a C    37.5200  -17.1500
            90  C1b C    25.4100  -15.1200
            91  C1c C    26.6224  -14.4200
            92  C1a C    27.8179  -15.1104
            93  C1a C    26.6225  -13.0202
BOND        97
            1     2   4 1
            2     1   2 2
            3     2   3 1
            4    38  39 2
            5    39  40 1
            6    40  41 2
            7    41  42 1
            8    42  43 2
            9    43  38 1
            10   41  44 1
            11   26  45 2
            12   28  46 1 #Up
            13   20  21 1
            14   29  47 2
            15   21  22 1
            16   22  23 1
            17   32  49 2
            18   34  19 1 #Down
            19    5   6 1
            20   35  48 2
            21   23  24 1
            22    6   7 1
            23   20  50 1
            24   24  25 1
            25   50  51 1
            26    7   8 1
            27   51  52 1
            28   25  26 1
            29   52  53 1
            30    8   9 1
            31   53  54 1
            32   26  27 1
            33   54  55 1
            34    9   5 1
            35   20  56 2
            36   27  28 1
            37   50  57 1 #Up
            38   10  11 2
            39   52  58 2
            40   28  29 1
            41   53  59 1 #Down
            42   11  12 1
            43   59  60 1
            44   29  30 1
            45   12  13 2
            46   30  31 1
            47   13  15 1
            48   60  61 1
            49   61  62 1
            50   62  63 2
            51   63  64 1
            52   64  60 2
            53   31  32 1
            54   55  65 2
            55   14  10 1
            56   22  66 1 #Down
            57   32  33 1
            58   66  67 1
            59   57  16 1
            60   46  68 1
            61   33  34 1
            62   68  69 1
            63   34  35 1
            64   35   6 1
            65   69  70 1
            66   23  36 2
            67   25  37 1 #Up
            68   37  38 1
            69   71  55 1 #Down
            70   14  15 2
            71   15  16 1
            72   16  17 2
            73   17  18 1
            74   71  72 1
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   71  75 1
            79   18  14 1
            80   73  76 2
            81   69  77 1
            82   69  78 1
            83   19  79 1
            84   79  80 1
            85   80  81 1
            86   81  82 1
            87   82  83 1
            88   82  84 2
            89   85  86 1
            90    5  85 1 #Down
            91   85  87 2
            92   86  88 1
            93   88  89 1
            94   31  90 1 #Up
            95   90  91 1
            96   91  92 1
            97   91  93 1
///
ENTRY       D01832                      Drug
NAME        Modafinil (JAN/USP/INN);
            Provigil (TN)
FORMULA     C15H15NO2S
EXACT_MASS  273.0823
MOL_WEIGHT  273.3501
CLASS       Neuropsychiatric agent
             DG01971  Agents for narcolepsy
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 1179
            ATC code: N06BA07
            Product: D01832<JP/US>
EFFICACY    Stimulant (central)
  DISEASE   Narcolepsy [DS:H01293]
COMMENT     Treatment of narcolepsy and hypersomnia
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
            CYP induction: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]
DBLINKS     CAS: 68693-11-8
            PubChem: 7848894
            ChEBI: 31859
            LigandBox: D01832
            NIKKAJI: J33.118J
ATOM        19
            1   C8x C    21.4292  -18.4524
            2   C8x C    21.4292  -19.8539
            3   C8x C    22.6459  -20.5546
            4   C8x C    23.8554  -19.8539
            5   C8y C    23.8554  -18.4524
            6   C8x C    22.6459  -17.7516
            7   C1c C    25.0604  -17.7516
            8   C8y C    26.2708  -18.4524
            9   C8x C    26.2691  -19.8510
            10  C8x C    27.4794  -20.5517
            11  C8x C    28.6914  -19.8539
            12  C8x C    28.6931  -18.4552
            13  C8x C    27.4828  -17.7545
            14  S4a S    25.0590  -16.3501
            15  C1b C    26.2721  -15.6482
            16  O3c O    23.8447  -15.6505
            17  C5a C    26.2708  -14.2467
            18  N1a N    27.4839  -13.5447
            19  O5a O    25.0563  -13.5471
BOND        20
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11  12 1
            8    12  13 2
            9    13   8 1
            10    7  14 1
            11    5   7 1
            12   14  15 1
            13    1   2 2
            14   14  16 2
            15    7   8 1
            16   15  17 1
            17    2   3 1
            18   17  18 1
            19    3   4 2
            20   17  19 2
///
ENTRY       D01833                      Drug
NAME        Benziodarone (JAN/INN);
            Amplivix (TN)
FORMULA     C17H12I2O3
EXACT_MASS  517.8876
MOL_WEIGHT  518.0843
REMARK      ATC code: C01DX04
EFFICACY    Antiarrhythmic, Vasodilator
COMMENT     Amiodarone derivative
DBLINKS     CAS: 68-90-6
            PubChem: 7848895
            LigandBox: D01833
            NIKKAJI: J4.861E
ATOM        22
            1   C8x C    19.8800  -21.5600
            2   C8x C    19.8800  -22.9600
            3   C8x C    21.0924  -23.6600
            4   C8y C    22.3049  -22.9600
            5   C8y C    22.3049  -21.5600
            6   C8x C    21.0924  -20.8600
            7   O2x O    23.6364  -23.3926
            8   C8y C    24.4593  -22.2600
            9   C8y C    23.6364  -21.1274
            10  C1b C    25.8300  -22.2600
            11  C1a C    26.5300  -23.4724
            12  C5a C    23.6364  -19.7274
            13  C8y C    24.8608  -19.0202
            14  O5a O    22.4471  -19.0408
            15  C8x C    26.0737  -19.7202
            16  C8y C    27.2860  -19.0200
            17  C8y C    27.2857  -17.6200
            18  C8y C    26.0729  -16.9200
            19  C8x C    24.8605  -17.6202
            20  O1a O    28.4999  -16.9187
            21  X   I    28.5178  -19.7307
            22  X   I    26.0722  -15.5404
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   17  20 1
            23   16  21 1
            24   18  22 1
///
ENTRY       D01834                      Drug
NAME        Doranidazole (JAN/INN);
            RP 343
FORMULA     C8H13N3O6
EXACT_MASS  247.0804
MOL_WEIGHT  247.2053
EFFICACY    Radiosensitizer
DBLINKS     CAS: 149838-23-3
            PubChem: 7848896
            ChEBI: 31517
            LigandBox: D01834
ATOM        17
            1   C8x C    27.0502  -17.4310
            2   C8x C    25.6659  -17.4186
            3   N4y N    27.4263  -16.1228
            4   N5x N    25.3133  -16.1038
            5   C8y C    26.4134  -15.3121
            6   N2b N    26.3551  -14.0006 #+
            7   O3a O    28.0868  -13.3552 #-
            8   O3a O    25.1952  -13.3344
            9   C1b C    28.6720  -15.4018
            10  O2a O    29.9342  -16.1305
            11  C1c C    31.1962  -15.4018
            12  C1c C    32.4582  -16.1305
            13  C1b C    31.1962  -13.9445
            14  O1a O    32.4604  -13.2146
            15  C1b C    33.7049  -15.4106
            16  O1a O    34.9418  -16.1247
            17  O1a O    32.4583  -17.5877
BOND        17
            1     1   3 1
            2     6   8 2
            3     2   4 1
            4     3   5 1
            5     4   5 2
            6     5   6 1
            7     1   2 2
            8     6   7 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1 #Down
            14   13  14 1
            15   12  15 1
            16   15  16 1
            17   12  17 1 #Down
///
ENTRY       D01835                      Drug
NAME        Clorprenaline hydrochloride (JAN/USAN)
FORMULA     C11H16ClNO. HCl. H2O
EXACT_MASS  267.0793
MOL_WEIGHT  268.1801
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 5588-22-7
            PubChem: 7848897
            ChEBI: 31422
            LigandBox: D01835
ATOM        16
            1   C8x C    13.2371  -12.8230
            2   C8x C    13.2371  -14.2176
            3   C8x C    14.4922  -14.9149
            4   C8y C    15.6777  -14.2176
            5   C8y C    15.6777  -12.8230
            6   C8x C    14.4922  -12.1257
            7   C1c C    16.8631  -14.9149
            8   C1b C    18.1182  -14.2176
            9   N1b N    19.3036  -14.8452
            10  C1c C    20.4890  -14.1479
            11  C1a C    21.7442  -14.8452
            12  X   Cl   16.9328  -12.1257
            13  O1a O    16.8631  -16.3095
            14  C1a C    20.4890  -12.7533
            15  X   Cl   26.0400  -13.5100
            16  O0  O    26.3200  -15.1900
BOND        14
            1     4   7 1
            2     7   8 1
            3     1   2 2
            4     8   9 1
            5     2   3 1
            6     9  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10    5  12 1
            11    5   6 2
            12    7  13 1
            13    6   1 1
            14   10  14 1
///
ENTRY       D01836                      Drug
NAME        Doripenem hydrate (JP18);
            doripenem monohydrate;
            Doribax (TN)
FORMULA     C15H24N4O6S2. H2O
EXACT_MASS  438.1243
MOL_WEIGHT  438.5195
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Therapeutic category: 6139
            ATC code: J01DH04
            Chemical structure group: DG00593
            Product (DG00593): D01836<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 364622-82-2
            PubChem: 7848898
            ChEBI: 31518
            LigandBox: D01836
            NIKKAJI: J1.864.559I
ATOM        28
            1   O0  O    33.8674  -13.3997
            2   C1y C    31.1161  -16.3066
            3   C1y C    24.7756  -14.4249
            4   C5x C    24.7756  -15.7829
            5   N1y N    26.0656  -15.7829
            6   C1y C    26.0656  -14.4249
            7   C2y C    27.3557  -16.1903
            8   C2y C    28.1705  -15.1039
            9   C1y C    27.3557  -14.0175
            10  C6a C    27.7631  -17.4803
            11  O6a O    29.1211  -17.4803
            12  O6a O    27.0162  -18.5668
            13  S2a S    30.4217  -15.1039
            14  C1a C    27.7708  -12.7246
            15  C1c C    23.5643  -13.7255
            16  C1a C    22.3529  -14.4249
            17  O5x O    23.5643  -16.4822
            18  O1a O    23.5646  -12.3114
            19  C1x C    30.7067  -17.6419
            20  N1x N    31.8501  -18.4426
            21  C1y C    32.9649  -17.6028
            22  C1x C    32.5106  -16.2828
            23  C1b C    34.3530  -17.6028
            24  N1b N    35.0403  -16.4135
            25  S4a S    36.4627  -16.4147
            26  N1a N    37.8509  -16.4147
            27  O3c O    36.4621  -17.7738
            28  O3c O    36.4633  -14.9976
BOND        29
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     3   6 1
            5     5   7 1
            6     7   8 2
            7     8   9 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12    8  13 1
            13    9  14 1 #Up
            14    3  15 1
            15   15  16 1
            16    4  17 2
            17   15  18 1 #Up
            18    2  13 1 #Up
            19    2  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    2  22 1
            24   23  24 1
            25   24  25 1
            26   21  23 1 #Up
            27   25  26 1
            28   25  27 2
            29   25  28 2
///
ENTRY       D01837                      Drug
NAME        Etifelmine hydrochloride (JAN);
            Tensinase D
FORMULA     C17H19N. HCl
EXACT_MASS  273.1284
MOL_WEIGHT  273.8004
EFFICACY    Antihypotensive
DBLINKS     CAS: 1146-95-8
            PubChem: 7848899
            ChEBI: 31581
            LigandBox: D01837
            NIKKAJI: J327.468C
ATOM        19
            1   X   Cl   26.4689  -17.8988
            2   C8x C    21.9753  -18.7775
            3   C8y C    21.9753  -17.3770
            4   C8x C    23.1912  -16.6767
            5   C8x C    24.3999  -17.3770
            6   C8x C    24.3999  -18.7775
            7   C8x C    23.1912  -19.4778
            8   C2c C    20.7627  -16.6760
            9   C8x C    17.1247  -18.7760
            10  C8x C    17.1247  -17.3754
            11  C8x C    18.3405  -16.6752
            12  C8y C    19.5492  -17.3754
            13  C8x C    19.5492  -18.7760
            14  C8x C    18.3405  -19.4763
            15  C2c C    20.7636  -15.2755
            16  C1b C    21.9770  -14.5760
            17  C1a C    23.1796  -15.2817
            18  C1b C    19.5511  -14.5745
            19  N1a N    18.3378  -15.2739
BOND        19
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   7 2
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11   12   8 1
            12    7   2 1
            13    8  15 2
            14   15  16 1
            15    3   8 1
            16   16  17 1
            17   15  18 1
            18    2   3 2
            19   18  19 1
///
ENTRY       D01838                      Drug
NAME        Fabesetron hydrochloride (JAN)
FORMULA     C18H19N3O. HCl
EXACT_MASS  329.1295
MOL_WEIGHT  329.8239
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HTR4 [HSA:3360] [KO:K04160]
INTERACTION  
DBLINKS     CAS: 129299-90-7
            PubChem: 7848900
            LigandBox: D01838
            NIKKAJI: J2.640.037F
ATOM        23
            1   N4y N    31.4356  -16.1872
            2   C8y C    32.7695  -16.6319
            3   C8y C    31.4415  -14.7831
            4   C5x C    30.2304  -16.8893
            5   C8y C    33.5887  -15.4911
            6   C8y C    32.7812  -14.3560
            7   C1x C    30.2304  -14.0869
            8   C1y C    29.0134  -16.1872
            9   O5x O    30.2362  -18.2877
            10  C1a C    33.2200  -13.0338
            11  C1x C    29.0134  -14.7831
            12  C8x C    34.9998  -15.4944
            13  C8x C    35.6865  -16.6901
            14  C8x C    35.0001  -17.8725
            15  C8x C    33.6001  -17.8691
            16  C1a C    27.8010  -14.0831
            17  C8y C    26.5886  -14.7831
            18  C8y C    26.5886  -16.1872
            19  C1b C    27.8010  -16.8872
            20  N5x N    25.2532  -14.3492
            21  C8x C    24.4278  -15.4852
            22  N4x N    25.2532  -16.6211
            23  X   Cl   38.2434  -16.3333
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 1
            11    5   6 1
            12    8  11 1
            13    5  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15   2 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 1 #Up
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 1
///
ENTRY       D01839                      Drug
NAME        Faropenem sodium hydrate (JP18);
            Farom (TN)
FORMULA     (C12H14NO5S. Na)2. 5H2O
EXACT_MASS  704.1509
MOL_WEIGHT  704.6725
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01486  Penem
REMARK      Therapeutic category: 6139
            ATC code: J01DI03
            Chemical structure group: DG00594
            Product (DG00594): D01839<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 7848901
            LigandBox: D01839
ATOM        45
            1   C1y C    14.3549  -15.0546
            2   C5x C    14.3549  -16.4420
            3   N1y N    15.6729  -16.4420
            4   C1y C    15.6729  -15.0546
            5   C2y C    16.9909  -16.8581
            6   C2y C    17.8234  -15.7483
            7   S2x S    16.9909  -14.6384
            8   C6a C    17.4072  -18.1761
            9   O6a O    18.7945  -18.1761 #-
            10  O6a O    16.6441  -19.2860
            11  C1c C    13.1175  -14.3401
            12  C1a C    11.8799  -15.0546
            13  O5x O    13.1175  -17.1564
            14  O1a O    13.1178  -12.8954
            15  C1y C    19.2247  -15.7486
            16  O2x O    20.0740  -16.9180
            17  C1x C    21.4486  -16.4717
            18  C1x C    21.4489  -15.0264
            19  C1x C    20.0745  -14.5796
            20  Z   Na   20.3694  -18.3419 #+
            21  O0  O    26.1800  -15.7500
            22  C1y C    14.3549  -15.0546
            23  C5x C    14.3549  -16.4420
            24  N1y N    15.6729  -16.4420
            25  C1y C    15.6729  -15.0546
            26  S2x S    16.9909  -14.6384
            27  C2y C    17.8234  -15.7483
            28  C2y C    16.9909  -16.8581
            29  C6a C    17.4072  -18.1761
            30  O6a O    18.7945  -18.1761 #-
            31  O6a O    16.6441  -19.2860
            32  C1y C    19.2247  -15.7486
            33  O2x O    20.0740  -16.9180
            34  C1x C    21.4486  -16.4717
            35  C1x C    21.4489  -15.0264
            36  C1x C    20.0745  -14.5796
            37  O5x O    13.1175  -17.1564
            38  C1c C    13.1175  -14.3401
            39  C1a C    11.8799  -15.0546
            40  O1a O    13.1178  -12.8954
            41  Z   Na   20.3694  -18.3419 #+
            42  O0  O    26.1800  -15.7500
            43  O0  O    26.1800  -15.7500
            44  O0  O    26.1800  -15.7500
            45  O0  O    26.1800  -15.7500
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15   11  14 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21   15   6 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   22  25 1
            26   24  28 1
            27   28  27 2
            28   27  26 1
            29   25  26 1
            30   28  29 1
            31   29  30 1
            32   29  31 2
            33   22  38 1
            34   38  39 1
            35   23  37 2
            36   38  40 1 #Up
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   32  36 1
            42   32  27 1 #Up
BRACKET     1    10.0100  -19.8800   10.0100  -12.4600
            1    22.6800  -12.4600   22.6800  -19.8800
            1  2
  ORIGINAL  1    1   2   3   4   7   6   5   8   9  10  17  18  19  20  21  11
            1   15  12  13  14  16  22
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41  42  43  44  45
            2    23.8700  -16.6600   23.8700  -14.7700
            2    26.9500  -14.7700   26.9500  -16.6600
            2  5
  ORIGINAL  2   23
  REPEAT    2   46  47  48  49
///
ENTRY       D01840                      Drug
NAME        Fasudil hydrochloride (JAN)
FORMULA     C14H17N3O2S. HCl
EXACT_MASS  327.0808
MOL_WEIGHT  327.8296
REMARK      ATC code: C04AX32
            Chemical structure group: DG00293
            Product (DG00293): D03115<JP>
EFFICACY    Vasodilator, Rho-associated kinase inhibitor
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     CAS: 105628-07-7
            PubChem: 7848902
            ChEBI: 31593
            LigandBox: D01840
            NIKKAJI: J816.487H
ATOM        21
            1   X   Cl   36.4277  -15.8330
            2   C1x C    30.6534  -14.4994
            3   C1x C    29.8113  -13.3898
            4   C1x C    30.1465  -12.0330
            5   N1x N    31.4075  -11.4549
            6   N1y N    32.0592  -14.5246
            7   C1x C    32.6611  -12.0772
            8   C1x C    32.9476  -13.4459
            9   S4a S    32.0592  -15.9246
            10  C8y C    32.0592  -17.3246
            11  O3c O    33.4596  -15.9246
            12  O3c O    30.6604  -15.9246
            13  C8x C    30.8624  -18.0151
            14  C8x C    30.8620  -19.4151
            15  C8x C    32.0743  -20.1155
            16  C8y C    33.2711  -19.4249
            17  C8y C    33.2715  -18.0249
            18  C8x C    34.4833  -20.1253
            19  N5x N    35.6959  -19.4256
            20  C8x C    35.6963  -18.0256
            21  C8x C    34.4841  -17.3253
BOND        22
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11    9  12 2
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   10  17 1
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   17  21 1
///
ENTRY       D01841                      Drug
NAME        Felbinac ethyl (JAN);
            LM 001
FORMULA     C16H16O2
EXACT_MASS  240.115
MOL_WEIGHT  240.297
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      ATC code: M02AA08
            Chemical structure group: DG00764
            Product (DG00764): D01675<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Phenylacetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 14062-23-8
            PubChem: 7848903
            ChEBI: 31598
            LigandBox: D01841
            NIKKAJI: J134.059J
ATOM        18
            1   C8y C    26.6000  -24.4300
            2   C8x C    27.7900  -25.1300
            3   C8x C    26.6000  -23.0300
            4   C8x C    29.0500  -24.4300
            5   C8x C    27.7900  -22.3300
            6   C8y C    29.0500  -23.0300
            7   C1b C    30.2400  -22.3300
            8   C7a C    31.4300  -23.0300
            9   O6a O    31.4300  -24.4300
            10  O7a O    32.6900  -22.3300
            11  C1b C    33.8800  -23.0300
            12  C8y C    25.4100  -25.1300
            13  C8x C    24.1500  -24.4300
            14  C8x C    22.9600  -25.1300
            15  C8x C    22.9600  -26.5300
            16  C8x C    24.1500  -27.2300
            17  C8x C    25.4100  -26.5300
            18  C1a C    35.0700  -22.3300
BOND        19
            1     2   4 1
            2     3   5 2
            3     4   6 2
            4     6   7 1
            5     7   8 1
            6     8   9 2
            7     8  10 1
            8     5   6 1
            9    10  11 1
            10    1   2 2
            11    1   3 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   11  18 1
///
ENTRY       D01842                      Drug
NAME        Fidarestat (JAN/INN);
            SNK 860;
            Aldos (TN)
FORMULA     C12H10FN3O4
EXACT_MASS  279.0655
MOL_WEIGHT  279.2239
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 136087-85-9
            PubChem: 7848904
            ChEBI: 31611
            PDB-CCD: FID
            LigandBox: D01842
ATOM        20
            1   C8y C    19.8258  -17.9601
            2   C8x C    19.8258  -19.3441
            3   C8x C    21.0272  -20.0360
            4   C8x C    21.0272  -17.2682
            5   C8y C    22.1750  -18.0067
            6   C8y C    22.2157  -19.3441
            7   O2x O    23.4112  -20.0410
            8   C1y C    24.6126  -19.3542
            9   C1x C    24.6185  -17.9703
            10  C1z C    23.4230  -17.2733
            11  C5a C    25.8081  -20.0512
            12  O5a O    25.8413  -21.4804
            13  N1a N    27.0114  -19.3677
            14  N1x N    24.6136  -16.5692
            15  C5x C    22.2162  -16.5762
            16  N1x N    22.5726  -15.2342
            17  C5x C    24.2501  -15.2272
            18  O5x O    25.0888  -14.1265
            19  X   F    18.6276  -17.2675
            20  O5x O    20.8323  -16.5762
BOND        22
            1     9  10 1
            2    10   5 1
            3     8  11 1 #Up
            4     1   2 2
            5    11  12 2
            6     2   3 1
            7    11  13 1
            8     3   6 2
            9    10  14 1 #Up
            10    5   4 2
            11   10  15 1 #Down
            12    4   1 1
            13   15  16 1
            14    5   6 1
            15   14  17 1
            16   16  17 1
            17    6   7 1
            18   17  18 2
            19    7   8 1
            20    1  19 1
            21    8   9 1
            22   15  20 2
///
ENTRY       D01843                      Drug
NAME        Fludeoxyglucose F 18 (USP);
            Fludeoxyglucose (18F) (JAN/INN);
            18DG;
            Fludeoxyglucose F 18 (TN)
FORMULA     C6H11FO5
EXACT_MASS  181.0616
MOL_WEIGHT  182.1469
REMARK      Therapeutic category: 4300
            ATC code: V09IX04
            Product: D01843<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
INTERACTION  
DBLINKS     CAS: 105851-17-0
            PubChem: 7848905
            ChEBI: 31617
            LigandBox: D01843
            NIKKAJI: J227.716F
ATOM        12
            1   C1y C    21.0505  -17.0556
            2   C1y C    21.0505  -18.4557
            3   C1y C    22.2660  -19.1558
            4   C1y C    23.4744  -18.4557
            5   O2x O    23.4744  -17.0556
            6   C1y C    22.2660  -16.3555
            7   O1a O    22.2678  -14.9553
            8   X   F    19.8383  -16.3548
            9   O1a O    22.2678  -20.5560
            10  O1a O    19.8383  -19.1565
            11  C1b C    24.6875  -19.1550
            12  O1a O    25.8997  -18.4539
BOND        12
            1     6   1 1
            2     6   7 1 #Up
            3     1   2 1
            4     1   8 1 #Up
            5     2   3 1
            6     3   9 1 #Up
            7     3   4 1
            8     2  10 1 #Down
            9     4   5 1
            10    4  11 1 #Down
            11    5   6 1
            12   11  12 1
///
ENTRY       D01844                      Drug
NAME        Fondaparinux sodium (JAN/USP/INN);
            Arixtra (TN)
FORMULA     C31H43N3O49S8. 10Na
EXACT_MASS  1726.7708
MOL_WEIGHT  1728.0815
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
REMARK      Therapeutic category: 3339
            ATC code: B01AX05
            Product: D01844<JP/US>
EFFICACY    Antithrombotic, Factor Xa inhibitor
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
            F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 114870-03-0
            PubChem: 7848906
            ChEBI: 31632
            LigandBox: D01844
            NIKKAJI: J1.878.798I
ATOM        101
            1   C1y C    19.9001  -15.0491
            2   C1y C    19.9001  -16.4350
            3   C1y C    21.1004  -17.1280
            4   C1y C    22.3007  -16.4350
            5   O2x O    22.3007  -15.0491
            6   C1y C    21.1004  -14.3561
            7   O2a O    23.5010  -17.1280
            8   C1y C    24.7012  -16.4350
            9   C1y C    24.7012  -15.0491
            10  O1a O    23.5010  -14.3561
            11  C1y C    25.9015  -17.1280
            12  O2x O    27.1018  -16.4350
            13  C1y C    27.1018  -15.0491
            14  C1y C    25.9015  -14.3561
            15  O2a O    28.3020  -17.1280
            16  C1y C    29.5023  -16.4350
            17  C1y C    29.5023  -15.0491
            18  O2a O    28.3020  -14.3561
            19  C1y C    30.7026  -17.1280
            20  C1y C    31.9029  -16.4350
            21  O2x O    31.9029  -15.0491
            22  C1y C    30.7026  -14.3561
            23  O2a O    33.1032  -17.1280
            24  C1y C    34.3034  -16.4350
            25  C1y C    34.3034  -15.0491
            26  O1a O    33.1032  -14.3561
            27  C1y C    35.5037  -17.1280
            28  O2x O    36.7040  -16.4350
            29  C1y C    36.7040  -15.0491
            30  C1y C    35.5037  -14.3561
            31  O1a O    37.9042  -17.1280
            32  C1y C    39.1045  -16.4350
            33  C1y C    39.1045  -15.0491
            34  O2a O    37.9042  -14.3561
            35  C1y C    40.3048  -17.1280
            36  C1y C    41.5050  -16.4350
            37  O2x O    41.5050  -15.0491
            38  C1y C    40.3048  -14.3561
            39  O1a O    18.6999  -17.1280
            40  C1b C    21.1004  -12.9703
            41  O1a O    25.9015  -12.9704
            42  C1b C    30.7026  -12.9701
            43  O2a O    35.5037  -12.9701
            44  C1b C    40.3048  -12.9705
            45  O1a O    18.6999  -14.3561
            46  N1b N    21.1004  -18.5138
            47  C6a C    25.9015  -19.2067
            48  N1b N    30.7026  -18.8605
            49  O2a O    42.7172  -17.1350
            50  N1b N    40.3048  -18.8601
            51  C6a C    35.5037  -18.5140
            52  C1a C    43.9069  -16.4481
            53  S4a S    19.8835  -19.2165
            54  O1d O    18.6832  -19.9094
            55  O1d O    20.5765  -20.4167 #-
            56  O1d O    19.1905  -18.0164
            57  O2a O    22.2840  -12.2868
            58  S4a S    23.4842  -11.5938
            59  O1d O    24.6846  -10.9008
            60  O1d O    24.4689  -12.5787
            61  O1d O    22.5093  -10.6187 #-
            62  O2a O    41.4818  -12.2908
            63  S4a S    42.6820  -11.5979
            64  O1d O    43.8822  -10.9049
            65  O1d O    41.9874  -10.3949 #-
            66  O1d O    43.3733  -12.7951
            67  S4a S    36.6954  -12.2822
            68  O2a O    31.9089  -12.2737
            69  S4a S    33.1091  -11.5807
            70  O1d O    34.3094  -10.8877
            71  O1d O    32.4247  -10.3947 #-
            72  O1d O    33.8100  -12.7952
            73  O1d O    37.8956  -11.5892 #-
            74  O1d O    35.9942  -11.0673
            75  O1d O    37.3796  -13.4678
            76  S4a S    28.3020  -18.5140
            77  O1d O    28.3020  -19.8999 #-
            78  O1d O    29.6711  -18.5140
            79  O1d O    26.8992  -18.5140
            80  O6a O    36.6954  -19.2019 #-
            81  O6a O    34.2948  -19.2120
            82  O6a O    27.1224  -19.9118
            83  O6a O    24.7219  -19.8879 #-
            84  S4a S    31.9089  -19.5569
            85  S4a S    41.4818  -19.5398
            86  O1d O    33.1091  -20.2499 #-
            87  O1d O    31.2125  -20.7633
            88  O1d O    32.5982  -18.3628
            89  O1d O    42.6820  -20.2328
            90  O1d O    40.7757  -20.7633
            91  O1d O    42.1610  -18.3627 #-
            92  Z   Na   20.5931  -10.6140 #+
            93  Z   Na   22.1177  -20.4543 #+
            94  Z   Na   40.0658  -10.4061 #+
            95  Z   Na   30.3641  -10.4061 #+
            96  Z   Na   37.5711  -10.4754 #+
            97  Z   Na   28.2852  -20.9394 #+
            98  Z   Na   37.6404  -19.9692 #+
            99  Z   Na   24.4738  -20.9394 #+
            100 Z   Na   43.6693  -18.3754 #+
            101 Z   Na   34.5220  -20.5236 #+
BOND        95
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Down
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1 #Down
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   16  15 1 #Up
            17   16  17 1
            18   17  18 1 #Down
            19   13  18 1 #Down
            20   16  19 1
            21   20  19 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1 #Down
            26   24  23 1 #Up
            27   24  25 1
            28   25  26 1 #Down
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   32  31 1 #Up
            35   32  33 1
            36   33  34 1 #Down
            37   29  34 1 #Down
            38   32  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  38 1
            43    2  39 1 #Up
            44    6  40 1 #Up
            45   14  41 1 #Up
            46   22  42 1 #Up
            47   30  43 1 #Up
            48   38  44 1 #Up
            49    1  45 1 #Down
            50    3  46 1 #Down
            51   11  47 1 #Down
            52   19  48 1 #Down
            53   36  49 1 #Down
            54   35  50 1 #Down
            55   27  51 1 #Up
            56   49  52 1
            57   46  53 1
            58   53  54 2
            59   53  55 1
            60   53  56 2
            61   40  57 1
            62   57  58 1
            63   58  59 2
            64   58  60 2
            65   58  61 1
            66   44  62 1
            67   62  63 1
            68   63  64 2
            69   63  65 1
            70   63  66 2
            71   43  67 1
            72   42  68 1
            73   68  69 1
            74   69  70 2
            75   69  71 1
            76   69  72 2
            77   67  73 1
            78   67  74 2
            79   67  75 2
            80   15  76 1
            81   76  77 1
            82   76  78 2
            83   76  79 2
            84   51  80 1
            85   51  81 2
            86   47  82 2
            87   47  83 1
            88   48  84 1
            89   50  85 1
            90   84  86 1
            91   84  87 2
            92   84  88 2
            93   85  89 2
            94   85  90 2
            95   85  91 1
///
ENTRY       D01845                      Drug
NAME        Fudosteine (JP18/INN);
            Cleanal (TN)
FORMULA     C6H13NO3S
EXACT_MASS  179.0616
MOL_WEIGHT  179.2373
REMARK      Therapeutic category: 2233
            Product: D01845<JP>
EFFICACY    Mucolytic, Expectorant
COMMENT     Cysteine derivative
DBLINKS     CAS: 13189-98-5
            PubChem: 7848907
            ChEBI: 31637
            LigandBox: D01845
            NIKKAJI: J880.425G
ATOM        11
            1   C6a C    15.0500  -15.8200
            2   C1c C    16.2400  -16.5200
            3   C1b C    17.4300  -15.8200
            4   S2a S    18.6900  -16.5200
            5   C1b C    19.8800  -15.8200
            6   C1b C    21.0700  -16.5200
            7   C1b C    22.2600  -15.8200
            8   O1a O    23.5200  -16.5200
            9   N1a N    16.2400  -17.9200
            10  O6a O    13.7900  -16.5900
            11  O6a O    15.0500  -14.4200
BOND        10
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     3   4 1
            5     7   8 1
            6     4   5 1
            7     2   3 1
            8     2   9 1 #Down
            9     1  10 1
            10    1  11 2
///
ENTRY       D01846                      Drug
NAME        Gimeracil (JAN/INN)
FORMULA     C5H4ClNO2
EXACT_MASS  144.9931
MOL_WEIGHT  145.5438
REMARK      Product (mixture): D06399<JP>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Gimeracil is used as concomitant drug of Fluorouracil [DR:D00584]
TARGET      DPYD [HSA:1806] [KO:K00207]
DBLINKS     CAS: 103766-25-2
            PubChem: 7848908
            ChEBI: 31652
            LigandBox: D01846
            NIKKAJI: J325.895E
ATOM        9
            1   C8y C    31.3307  -14.8911
            2   C8y C    30.1141  -15.5955
            3   C8x C    32.5418  -15.5955
            4   O1a O    31.3893  -13.4879
            5   C8x C    30.1141  -16.9930
            6   X   Cl   28.8972  -14.8911
            7   C8y C    32.5418  -16.9930
            8   N4x N    31.3307  -17.6916
            9   O5x O    33.7411  -17.6916
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       D01847                      Drug
NAME        Landiolol hydrochloride (JAN/USAN);
            ONO 1101 hydrochloride;
            Onoact (TN)
FORMULA     C25H39N3O8. HCl
EXACT_MASS  545.2504
MOL_WEIGHT  546.0534
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Therapeutic category: 2123
            ATC code: C07AB14
            Chemical structure group: DG03235
            Product (DG03235): D01847<JP>
EFFICACY    Antiarrhythmic, beta1-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 144481-98-1
            PubChem: 7848909
            ChEBI: 31760
            LigandBox: D01847
            NIKKAJI: J1.874.077J
ATOM        37
            1   X   Cl   33.6000  -21.0700
            2   C1y C    25.3400  -19.4600
            3   C1x C    24.3600  -18.4800
            4   O2x O    23.1000  -19.1100
            5   C1z C    23.3100  -20.5100
            6   O2x O    24.7100  -20.7200
            7   C1a C    23.3100  -21.9100
            8   C1a C    21.9100  -20.5100
            9   C8x C    32.6200  -16.6600
            10  C8x C    32.6200  -15.2600
            11  C8y C    31.3600  -17.3600
            12  C8y C    31.3600  -14.5600
            13  C8x C    30.1700  -16.6600
            14  C8x C    30.1700  -15.2600
            15  O2a O    31.3600  -13.1600
            16  C1b C    32.6200  -12.4600
            17  C1c C    33.8100  -13.1600
            18  C1b C    35.0000  -12.4600
            19  N1b N    36.2600  -13.1600
            20  C1b C    37.4500  -12.4600
            21  C1b C    38.6400  -13.1600
            22  O1a O    33.8100  -14.5600
            23  N1b N    39.8300  -12.4600
            24  C5a C    41.0900  -13.1600
            25  O5a O    42.2800  -12.4600
            26  N1y N    41.0900  -14.5600
            27  C1b C    31.3600  -18.7600
            28  C1x C    39.8300  -15.2600
            29  C1x C    39.8300  -16.6600
            30  O2x O    41.0900  -17.3600
            31  C1x C    42.2800  -16.6600
            32  C1x C    42.2800  -15.2600
            33  C1b C    30.1700  -19.4600
            34  C7a C    28.9800  -18.7600
            35  O7a O    27.7200  -19.4600
            36  C1b C    26.5300  -18.7600
            37  O6a O    28.9800  -17.3600
BOND        38
            1     4   5 1
            2     5   6 1
            3     6   2 1
            4    19  20 1
            5    13  14 1
            6    20  21 1
            7    21  23 1
            8    17  22 1 #Down
            9    12  15 1
            10    9  10 2
            11   15  16 1
            12   23  24 1
            13   24  25 2
            14    9  11 1
            15   24  26 1
            16   16  17 1
            17   11  27 1
            18   10  12 1
            19   17  18 1
            20   11  13 2
            21   18  19 1
            22   12  14 2
            23   26  28 1
            24   28  29 1
            25   29  30 1
            26   30  31 1
            27   31  32 1
            28   32  26 1
            29    5   7 1
            30   27  33 1
            31   33  34 1
            32    5   8 1
            33   34  35 1
            34    2   3 1
            35   35  36 1
            36    3   4 1
            37   34  37 2
            38    2  36 1 #Up
///
ENTRY       D01848                      Drug
NAME        Lanperisone hydrochloride (JAN);
            NK 433
FORMULA     C15H18F3NO. HCl
EXACT_MASS  321.1107
MOL_WEIGHT  321.7657
EFFICACY    Muscle relaxant
DBLINKS     CAS: 116287-13-9
            PubChem: 7848910
            ChEBI: 31762
            LigandBox: D01848
ATOM        21
            1   C8x C    16.1659  -16.2594
            2   C8y C    16.1659  -17.6631
            3   C8x C    17.3853  -18.3685
            4   C8x C    18.5978  -17.6631
            5   C8y C    18.5978  -16.2594
            6   C8x C    17.3853  -15.5611
            7   C5a C    19.8057  -15.5611
            8   C1c C    21.0118  -16.2525
            9   C1b C    22.2249  -15.5542
            10  N1y N    23.4382  -16.2454
            11  C1a C    21.0149  -17.6560
            12  O5a O    19.8011  -14.1576
            13  C1d C    14.9496  -18.3690
            14  X   F    15.6369  -19.5747
            15  X   F    14.2403  -17.1553
            16  X   F    13.7325  -19.0597
            17  C1x C    23.5954  -17.6403
            18  C1x C    24.9629  -17.9226
            19  C1x C    25.6539  -16.7094
            20  C1x C    24.7137  -15.6771
            21  X   Cl   27.7769  -16.6122
BOND        21
            1     6   1 1
            2     5   7 1
            3     8  11 1 #Up
            4     7  12 2
            5     7   8 1
            6     2  13 1
            7     1   2 2
            8    13  14 1
            9    13  15 1
            10    8   9 1
            11   13  16 1
            12    2   3 1
            13    9  10 1
            14    3   4 2
            15    4   5 1
            16   10  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  10 1
            21    5   6 2
///
ENTRY       D01849                      Drug
NAME        Lercanidipine hydrochloride (JAN/USAN);
            Cardiovasc (TN)
FORMULA     C36H41N3O6. HCl
EXACT_MASS  647.2762
MOL_WEIGHT  648.1882
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: C08CA13
            Chemical structure group: DG00326
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 132866-11-6
            PubChem: 7848911
            ChEBI: 31771
            LigandBox: D01849
ATOM        46
            1   X   Cl   32.2853  -23.9052
            2   C1y C    20.8600  -18.6010
            3   C8y C    20.8600  -19.9829
            4   C2y C    22.0493  -17.9130
            5   C2y C    19.6648  -17.9130
            6   C8x C    22.0610  -20.6709
            7   C8x C    19.6765  -20.6709
            8   C2y C    22.0493  -16.5313
            9   C7a C    23.2504  -18.6010
            10  C2y C    19.6648  -16.5313
            11  C7a C    18.4696  -18.6069
            12  C8y C    22.0669  -22.0468
            13  C8x C    19.6765  -22.0526
            14  N1x N    20.8600  -15.8433
            15  C1a C    23.2504  -15.8433
            16  O7a O    24.4456  -17.9130
            17  O6a O    23.2504  -19.9829
            18  C1a C    18.4696  -15.8433
            19  O7a O    17.2684  -17.9130
            20  O6a O    18.4696  -19.9829
            21  C8x C    20.8717  -22.7405
            22  N2b N    23.2678  -22.7405 #+
            23  C1d C    25.6409  -18.6010
            24  C1a C    16.0732  -18.6069
            25  O3a O    24.7662  -21.7785
            26  O3a O    23.2269  -24.4313 #-
            27  C1b C    26.8418  -17.9073
            28  N1c N    28.0311  -18.6010
            29  C1b C    29.2263  -17.9073
            30  C1a C    27.9670  -19.9829
            31  C1b C    30.4215  -18.5953
            32  C1c C    31.6286  -17.8961
            33  C8y C    32.8375  -18.5920
            34  C8y C    31.6269  -16.5012
            35  C8x C    32.8356  -15.8060
            36  C8x C    32.8338  -14.4111
            37  C8x C    31.6249  -13.7153
            38  C8x C    30.4178  -14.4143
            39  C8x C    30.4195  -15.8092
            40  C8x C    32.8363  -19.9805
            41  C8x C    34.0454  -20.6764
            42  C8x C    35.2524  -19.9773
            43  C8x C    35.2506  -18.5824
            44  C8x C    34.0417  -17.8866
            45  C1a C    24.9304  -19.8050
            46  C1a C    26.3253  -19.8050
BOND        48
            1     9  16 1
            2     9  17 2
            3    10  18 1
            4    11  19 1
            5    11  20 2
            6    12  21 1
            7    12  22 1
            8    16  23 1
            9    19  24 1
            10   22  25 2
            11   22  26 1
            12   23  27 1
            13   27  28 1
            14   28  29 1
            15   28  30 1
            16   29  31 1
            17   10  14 1
            18   13  21 2
            19   31  32 1
            20   32  33 1
            21    2   3 1
            22   32  34 1
            23    2   4 1
            24    2   5 1
            25    3   6 1
            26    3   7 2
            27    4   8 2
            28   34  35 1
            29   35  36 2
            30   36  37 1
            31   37  38 2
            32   38  39 1
            33   39  34 2
            34    4   9 1
            35    5  10 2
            36    5  11 1
            37    6  12 2
            38    7  13 1
            39   33  40 1
            40   40  41 2
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  33 2
            45    8  14 1
            46   23  45 1
            47    8  15 1
            48   23  46 1
///
ENTRY       D01850                      Drug
NAME        Meluadrine tartrate (JAN);
            HSR 81
FORMULA     C12H18ClNO2. C4H6O6
EXACT_MASS  393.119
MOL_WEIGHT  393.8167
EFFICACY    Tocolytic
DBLINKS     CAS: 134865-37-5
            PubChem: 7848912
            ChEBI: 31816
            LigandBox: D01850
ATOM        26
            1   C8x C    20.0037  -16.8096
            2   C8y C    20.0037  -18.2097
            3   C8x C    21.2192  -18.9097
            4   C8x C    22.4274  -18.2097
            5   C8y C    22.4274  -16.8096
            6   C8y C    21.2192  -16.1096
            7   O1a O    18.7915  -18.9102
            8   X   Cl   21.2209  -14.7096
            9   C1c C    23.6404  -16.1104
            10  C1b C    24.8523  -16.8113
            11  N1b N    26.0653  -16.1123
            12  O1a O    23.6414  -14.7104
            13  C1d C    27.2726  -16.8096
            14  C1a C    28.2626  -15.8126
            15  C1a C    26.2756  -17.7995
            16  C1a C    28.4817  -17.5096
            17  C1c C    34.4374  -17.0415
            18  C1c C    35.6466  -16.3464
            19  C6a C    33.2224  -16.3522
            20  O1a O    34.4374  -18.4435
            21  C6a C    36.8618  -17.0357
            22  O1a O    35.6408  -14.9387
            23  O6a O    32.0133  -17.0474
            24  O6a O    33.2224  -14.9504
            25  O6a O    38.0767  -16.3347
            26  O6a O    36.8909  -18.4377
BOND        25
            1     1   2 2
            2     5   9 1
            3     2   3 1
            4     9  10 1
            5     3   4 2
            6    10  11 1
            7     4   5 1
            8     9  12 1 #Up
            9     5   6 2
            10   11  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14    2   7 1
            15   13  16 1
            16    6   8 1
            17   17  18 1
            18   17  19 1
            19   17  20 1 #Up
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   21  26 2
///
ENTRY       D01851                      Drug
NAME        Mepranoprofen arbamel (JAN);
            Y-23023
FORMULA     C20H22N2O4
EXACT_MASS  354.158
MOL_WEIGHT  354.3997
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 118635-52-2
            PubChem: 7848913
            ChEBI: 31819
            LigandBox: D01851
ATOM        26
            1   C8y C    21.7700  -26.2500
            2   C8x C    21.7700  -24.8500
            3   C8x C    22.9600  -24.1500
            4   N5x N    22.9600  -26.9500
            5   C8y C    24.1500  -26.2500
            6   C8y C    24.1500  -24.8500
            7   C1x C    25.4100  -24.1500
            8   O2x O    25.4100  -26.9500
            9   C8y C    26.6000  -26.2500
            10  C8y C    26.6000  -24.8500
            11  C8x C    27.7900  -24.0800
            12  C8y C    28.9800  -24.7800
            13  C8x C    28.9800  -26.1800
            14  C8x C    27.7900  -26.8800
            15  C1c C    30.2400  -24.0800
            16  C1a C    30.2400  -22.6800
            17  C7a C    31.4300  -24.7800
            18  O7a O    32.6200  -24.0800
            19  O6a O    31.4300  -26.2500
            20  C1b C    33.8800  -24.7800
            21  C5a C    35.0700  -24.0100
            22  N1c N    36.2600  -24.7100
            23  C1a C    37.5200  -24.0100
            24  O5a O    35.0700  -22.6100
            25  C1a C    36.2600  -26.1100
            26  C1a C    20.5100  -26.9500
BOND        28
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     5   6 1
            7    12  15 1
            8     6   7 1
            9    15  16 1
            10    7  10 1
            11   15  17 1
            12    9   8 1
            13   17  18 1
            14    8   5 1
            15   17  19 2
            16   18  20 1
            17    5   4 2
            18   20  21 1
            19    4   1 1
            20   21  22 1
            21    1   2 2
            22   22  23 1
            23    2   3 1
            24   21  24 2
            25    3   6 2
            26   22  25 1
            27    9  10 2
            28    1  26 1
///
ENTRY       D01852                      Drug
NAME        Milacainide tartrate (JAN)
FORMULA     C19H25N3O. C4H6O6
EXACT_MASS  461.2162
MOL_WEIGHT  461.5081
EFFICACY    Antiarrhythmic
DBLINKS     PubChem: 7848914
            ChEBI: 31849
            LigandBox: D01852
ATOM        33
            1   N1c N    14.5204  -12.7142
            2   C1b C    13.3101  -12.0134
            3   C1b C    12.0998  -12.7142
            4   C1b C    10.8895  -12.0134
            5   C8y C     9.6792  -12.7142
            6   C8x C     8.4671  -12.0163
            7   N5x N     7.2568  -12.7170
            8   C8x C     7.2585  -14.1156
            9   C8x C     8.4705  -14.8134
            10  C8x C     9.6808  -14.1127
            11  C5a C    14.5187  -14.1156
            12  O5a O    15.7316  -14.8178
            13  C1c C    13.3042  -14.8149
            14  C8y C    15.7348  -12.0150
            15  C8y C    16.9439  -12.7203
            16  C8x C    18.1583  -12.0211
            17  C8x C    18.1600  -10.6197
            18  C8x C    16.9473   -9.9176
            19  C8y C    15.7329  -10.6168
            20  C1a C    16.9399  -14.1217
            21  C1a C    14.5191   -9.9162
            22  C1a C    12.0913  -14.1129
            23  N1a N    13.3026  -16.2163
            24  O6a O    21.1203  -15.1437
            25  C6a C    22.3308  -14.4429
            26  C1c C    23.5413  -15.1437
            27  C1c C    24.7518  -14.4429
            28  C6a C    25.9623  -15.1437
            29  O6a O    27.1727  -14.4429
            30  O6a O    22.3308  -13.0413
            31  O1a O    23.5413  -16.5453
            32  O1a O    24.7518  -13.0413
            33  O6a O    25.9623  -16.5453
BOND        33
            1     4   5 1
            2    15  20 1
            3     2   3 1
            4    19  21 1
            5     3   4 1
            6    13  22 1
            7     1   2 1
            8    13  23 1 #Up
            9     5   6 2
            10    6   7 1
            11    1  11 1
            12    7   8 2
            13   11  12 2
            14    8   9 1
            15   11  13 1
            16    9  10 2
            17    1  14 1
            18   10   5 1
            19   14  15 2
            20   15  16 1
            21   16  17 2
            22   17  18 1
            23   18  19 2
            24   19  14 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  30 2
            31   26  31 1 #Up
            32   27  32 1 #Up
            33   28  33 2
///
ENTRY       D01853                      Drug
NAME        Miproxifene phosphate (JAN);
            Tat 59
FORMULA     C29H36NO5P
EXACT_MASS  509.2331
MOL_WEIGHT  509.5736
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic
COMMENT     prodrug
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 115767-74-3
            PubChem: 7848915
            ChEBI: 31855
            LigandBox: D01853
            NIKKAJI: J410.162F
ATOM        36
            1   C8x C    10.1500  -30.5200
            2   C8y C    10.1500  -31.9200
            3   C8x C    11.3624  -32.6200
            4   C8x C    12.5749  -31.9200
            5   C8y C    12.5749  -30.5200
            6   C8x C    11.3624  -29.8200
            7   C8x C    14.9997  -31.9200
            8   C8y C    14.9997  -30.5200
            9   C2c C    13.7873  -29.8200
            10  C8x C    16.2122  -32.6200
            11  C8y C    17.4246  -31.9200
            12  C8x C    17.4246  -30.5200
            13  C8x C    16.2122  -29.8200
            14  O2b O     8.9376  -32.6200
            15  P1b P     7.7421  -31.9296
            16  O1c O     6.5296  -31.2296
            17  O1c O     8.4529  -30.6979
            18  O1c O     7.0535  -33.1227
            19  O2a O    18.6411  -32.6223
            20  C1b C    19.8386  -31.9308
            21  C1b C    21.0249  -32.6157
            22  N1c N    22.2167  -31.9274
            23  C1a C    23.4059  -32.6139
            24  C1a C    22.2167  -30.5203
            25  C2c C    13.7873  -28.4200
            26  C8y C    15.0018  -27.7188
            27  C1b C    12.5769  -27.7212
            28  C1a C    11.3824  -28.4110
            29  C8x C    16.1983  -28.4098
            30  C8x C    17.4108  -27.7099
            31  C8y C    17.4109  -26.3099
            32  C8x C    16.2144  -25.6190
            33  C8x C    15.0019  -26.3188
            34  C1c C    18.6332  -25.6043
            35  C1a C    19.8424  -26.3025
            36  C1a C    18.6331  -24.2201
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   15  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26    9  25 2
            27   25  26 1
            28   25  27 1
            29   27  28 1
            30   26  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   26  33 1
            36   31  34 1
            37   34  35 1
            38   34  36 1
///
ENTRY       D01854                      Drug
NAME        Mitiglinide calcium hydrate (JP18);
            Mitiglinide calcium dihydrate;
            Glufast (TN)
FORMULA     (C19H24NO3)2. 2H2O. Ca
EXACT_MASS  704.335
MOL_WEIGHT  704.9061
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01735  Glinide
             DG02044  Hypoglycemic agent
              DG01735  Glinide
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 3969
            ATC code: A10BX08
            Product: D01854<JP>
            Product (mixture): D10160<JP>
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Glinide derivative
            Rapid-onset insulinotropic agents
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 7848916
            LigandBox: D01854
ATOM        49
            1   N1y N    14.7700  -17.2900
            2   C5a C    15.9600  -16.5900
            3   C1b C    17.1500  -17.2900
            4   C1c C    18.3400  -16.5900
            5   C6a C    19.6000  -17.2900
            6   O6a O    20.7900  -16.5900 #-
            7   C1x C    14.5600  -18.6900
            8   C1x C    13.4400  -16.7300
            9   C1y C    12.5300  -17.7800
            10  C1y C    13.2300  -18.9700
            11  C1x C    12.5300  -20.1600
            12  C1x C    11.1300  -20.1600
            13  C1x C    10.4300  -18.9700
            14  C1x C    11.1300  -17.7800
            15  O5a O    15.9600  -15.1900
            16  C1b C    18.4100  -15.1900
            17  O6a O    19.6000  -18.6900
            18  C8y C    19.6000  -14.4900
            19  C8x C    19.6000  -13.0900
            20  C8x C    20.7900  -12.3900
            21  C8x C    22.0500  -13.0900
            22  C8x C    22.0500  -14.4900
            23  C8x C    20.7900  -15.1900
            24  Z   Ca   25.3400  -14.4200 #2+
            25  O0  O    26.6700  -17.2200
            26  N1y N    14.7700  -17.2900
            27  C5a C    15.9600  -16.5900
            28  O5a O    15.9600  -15.1900
            29  C1b C    17.1500  -17.2900
            30  C1c C    18.3400  -16.5900
            31  C6a C    19.6000  -17.2900
            32  O6a O    20.7900  -16.5900 #-
            33  O6a O    19.6000  -18.6900
            34  C1b C    18.4100  -15.1900
            35  C8y C    19.6000  -14.4900
            36  C8x C    19.6000  -13.0900
            37  C8x C    20.7900  -12.3900
            38  C8x C    22.0500  -13.0900
            39  C8x C    22.0500  -14.4900
            40  C8x C    20.7900  -15.1900
            41  C1x C    14.5600  -18.6900
            42  C1y C    13.2300  -18.9700
            43  C1y C    12.5300  -17.7800
            44  C1x C    11.1300  -17.7800
            45  C1x C    10.4300  -18.9700
            46  C1x C    11.1300  -20.1600
            47  C1x C    12.5300  -20.1600
            48  C1x C    13.4400  -16.7300
            49  O0  O    26.6700  -17.2200
BOND        50
            1     4   5 1
            2     1   2 1
            3     5   6 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    14   9 1
            10    2  15 2
            11    2   3 1
            12    4  16 1 #Down
            13    1   7 1
            14    5  17 2
            15    7  10 1
            16   16  18 1
            17    9   8 1
            18    8   1 1
            19    3   4 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
            26   30  31 1
            27   26  27 1
            28   31  32 1
            29   43  42 1
            30   42  47 1
            31   47  46 1
            32   46  45 1
            33   45  44 1
            34   44  43 1
            35   27  28 2
            36   27  29 1
            37   30  34 1 #Down
            38   26  41 1
            39   31  33 2
            40   41  42 1
            41   34  35 1
            42   43  48 1
            43   48  26 1
            44   29  30 1
            45   35  36 2
            46   36  37 1
            47   37  38 2
            48   38  39 1
            49   39  40 2
            50   40  35 1
BRACKET     1     9.6600  -20.8600    9.6600  -11.4800
            1    22.7500  -11.4800   22.7500  -20.8600
            1  2
  ORIGINAL  1    1   2  15   3   4   5   6  17  16  18  19  20  21  22  23   7
            1   10  24   9  25  14  13  12  11   8
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46  47  48  49  50  51  52
            2    24.4300  -18.2700   24.4300  -16.1700
            2    27.2300  -16.1700   27.2300  -18.2700
            2  2
  ORIGINAL  2   27
  REPEAT    2   53
///
ENTRY       D01855                      Drug
NAME        Mozavaptane hydrochloride (JAN)
FORMULA     C27H29N3O2. HCl
EXACT_MASS  463.2027
MOL_WEIGHT  463.999
CLASS       Cardiovascular agent
             DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2139
EFFICACY    Diuretic, Vasopressin V2 receptor antagonist
TARGET      AVPR2 [HSA:554] [KO:K04228]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 138470-70-9
            PubChem: 7848917
            ChEBI: 31869
            LigandBox: D01855
            NIKKAJI: J2.234.453F
ATOM        33
            1   C1y C    11.8934  -19.1194
            2   C8y C    11.0513  -18.0098
            3   C8y C    11.3865  -16.6530
            4   N1y N    12.6475  -16.0749
            5   C1x C    13.2992  -19.1446
            6   C1x C    13.9011  -16.6972
            7   C1x C    14.1876  -18.0659
            8   C8x C    10.3794  -15.6846
            9   C8x C     9.0374  -16.0727
            10  C8x C     8.7022  -17.4295
            11  C8x C     9.7093  -18.3976
            12  N1c N    11.2589  -20.3691
            13  C1a C     9.8573  -20.3691
            14  C1a C    11.9597  -21.5829
            15  C5a C    12.6475  -14.6749
            16  C8y C    13.8655  -13.9715
            17  O5a O    11.4627  -13.9912
            18  C8x C    15.0861  -14.6758
            19  C8x C    16.2984  -13.9755
            20  C8y C    16.2980  -12.5755
            21  C8x C    15.0775  -11.8712
            22  C8x C    13.8652  -12.5715
            23  N1b N    17.5085  -11.8763
            24  C5a C    18.7248  -12.5782
            25  C8y C    19.9015  -11.8984
            26  O5a O    18.6557  -13.9995
            27  C8y C    21.0985  -12.5893
            28  C8x C    22.3109  -11.8892
            29  C8x C    22.3107  -10.4892
            30  C8x C    21.1137   -9.7983
            31  C8x C    19.9013  -10.4984
            32  C1a C    21.0989  -13.9997
            33  X   Cl   19.9500  -17.6400
BOND        35
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 1
            15   12  14 1
            16    4  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   27  32 1
///
ENTRY       D01856                      Drug
NAME        Nifekalant hydrochloride (JAN);
            MS 551;
            Shinbit (TN)
FORMULA     C19H27N5O5. HCl
EXACT_MASS  441.1779
MOL_WEIGHT  441.9091
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      Therapeutic category: 2129
            Product: D01856<JP>
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Class III antiarrhythmic agent
TARGET      KCND3 [HSA:3752] [KO:K04893]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNJ12 [HSA:3768] [KO:K05005]
INTERACTION  
DBLINKS     CAS: 130656-51-8
            PubChem: 7848918
            ChEBI: 31909
            LigandBox: D01856
            NIKKAJI: J846.903B
ATOM        30
            1   X   Cl   27.8315  -15.0437
            2   C8x C     9.0553  -13.9192
            3   C8y C     9.0553  -12.5189
            4   C8x C    10.2708  -11.8188
            5   C8x C    11.4793  -12.5189
            6   C8y C    11.4793  -13.9192
            7   C8x C    10.2708  -14.6193
            8   C1b C    12.6914  -14.6199
            9   N1c N    16.3298  -13.9225
            10  C1b C    17.5420  -14.6235
            11  C1b C    18.7552  -13.9244
            12  N1b N    19.9672  -14.6254
            13  C8y C    21.1803  -13.9261
            14  C8x C    21.1775  -12.5261
            15  C8y C    22.3906  -11.8268
            16  N4y N    23.6028  -12.5279
            17  C8y C    23.6018  -13.9281
            18  N4y N    22.3886  -14.6272
            19  C1a C    22.3866  -16.0275
            20  O5x O    24.8138  -14.6291
            21  C1a C    24.8160  -11.8287
            22  O5x O    22.3917  -10.4266
            23  C1b C    15.1163  -14.6194
            24  C1b C    13.9070  -13.9193
            25  N2b N     7.8429  -11.8181 #+
            26  O3a O     7.8438  -10.4179
            27  O3a O     6.6301  -12.5176 #-
            28  C1b C    16.3320  -12.5223
            29  C1b C    17.5457  -11.8241
            30  O1a O    17.5477  -10.4239
BOND        30
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13  14 2
            6    14  15 1
            7    15  16 1
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11   18  19 1
            12   17  20 2
            13   16  21 1
            14   15  22 2
            15    7   2 1
            16    9  23 1
            17   23  24 1
            18   24   8 1
            19    8   6 1
            20    3  25 1
            21    2   3 2
            22   25  26 2
            23    3   4 1
            24   25  27 1
            25    4   5 2
            26    9  28 1
            27    5   6 1
            28   28  29 1
            29    6   7 2
            30   29  30 1
///
ENTRY       D01857                      Drug
NAME        Olanexidine hydrochloride (USAN);
            Olanexidine hydrochloride hydrate (JAN)
FORMULA     (C17H27Cl2N5)2. 2HCl. H2O
EXACT_MASS  832.2926
MOL_WEIGHT  835.6087
REMARK      Chemical structure group: DG02845
            Product (DG02845): D10451<JP>
EFFICACY    Antibacterial (topical)
COMMENT     Topical antimicrobial for pathogenic microorganisms, particularly those causing nosocomial or wound infection
TARGET      lipopolysaccharide
            lipoteichoic acid
DBLINKS     CAS: 218282-71-4
            PubChem: 7848919
            ChEBI: 31931
            LigandBox: D01857
ATOM        51
            1   X   Cl   33.2118  -13.7969
            2   O0  O    37.9400  -13.8600
            3   C8x C    22.5400   -8.6800
            4   C8y C    22.5400  -10.0800
            5   C8y C    23.7524  -10.7800
            6   C8x C    24.9649  -10.0800
            7   C8y C    24.9649   -8.6800
            8   C8x C    23.7524   -7.9800
            9   X   Cl   21.3276  -10.7800
            10  X   Cl   23.7524  -12.1798
            11  C1b C    26.2024   -7.9800
            12  N1b N    27.4149   -8.6800
            13  C2c C    28.6273   -7.9800
            14  N1b N    29.8397   -8.6800
            15  C2c C    31.0522   -7.9800
            16  N1b N    32.2646   -8.6800
            17  C1b C    33.4770   -7.9800
            18  C1b C    34.6895   -8.6800
            19  C1b C    35.9019   -7.9800
            20  C1b C    37.1144   -8.6800
            21  C1b C    38.3268   -7.9800
            22  C1b C    39.5392   -8.6800
            23  C1b C    40.7517   -7.9800
            24  N2a N    28.6273   -6.5800
            25  N2a N    31.0522   -6.5803
            26  C1a C    41.9553   -8.6750
            27  X   Cl   33.2118  -13.7969
            28  C8x C    22.5400   -8.6800
            29  C8y C    22.5400  -10.0800
            30  C8y C    23.7524  -10.7800
            31  C8x C    24.9649  -10.0800
            32  C8y C    24.9649   -8.6800
            33  C8x C    23.7524   -7.9800
            34  C1b C    26.2024   -7.9800
            35  N1b N    27.4149   -8.6800
            36  C2c C    28.6273   -7.9800
            37  N1b N    29.8397   -8.6800
            38  C2c C    31.0522   -7.9800
            39  N1b N    32.2646   -8.6800
            40  C1b C    33.4770   -7.9800
            41  C1b C    34.6895   -8.6800
            42  C1b C    35.9019   -7.9800
            43  C1b C    37.1144   -8.6800
            44  C1b C    38.3268   -7.9800
            45  C1b C    39.5392   -8.6800
            46  C1b C    40.7517   -7.9800
            47  C1a C    41.9553   -8.6750
            48  N2a N    31.0522   -6.5803
            49  N2a N    28.6273   -6.5800
            50  X   Cl   23.7524  -12.1798
            51  X   Cl   21.3276  -10.7800
BOND        48
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     7  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   13  24 2
            23   15  25 2
            24   23  26 1
            25   28  29 2
            26   29  30 1
            27   30  31 2
            28   31  32 1
            29   32  33 2
            30   28  33 1
            31   29  51 1
            32   30  50 1
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   36  49 2
            47   38  48 2
            48   46  47 1
BRACKET     1    31.5000  -14.5600   31.5000  -12.9500
            1    33.9500  -12.9500   33.9500  -14.5600
            1  2
  ORIGINAL  1    1
  REPEAT    1   27
            2    20.9300  -12.6700   20.9300   -6.0900
            2    43.5400   -6.0900   43.5400  -12.6700
            2  2
  ORIGINAL  2    3   4   5   6   7   8  11  12  13  14  15  16  17  18  19  20
            2   21  22  23  26  25  24  10   9
  REPEAT    2   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            2   44  45  46  47  48  49  50  51
///
ENTRY       D01858                      Drug
NAME        Panazepide (JAN);
            Pranazepide;
            FK 480;
            FR 120480
FORMULA     C26H19FN4O2
EXACT_MASS  438.1492
MOL_WEIGHT  438.4531
EFFICACY    Anti-inflammatory, Cholecystokinin receptor antagonist
TARGET      CCKAR [HSA:886] [KO:K04194]
            CCKBR [HSA:887] [KO:K04195]
DBLINKS     CAS: 150408-73-4
            PubChem: 7848920
            ChEBI: 32039
            LigandBox: D01858
            NIKKAJI: J555.681C
ATOM        33
            1   C8y C    27.3295   -6.9374
            2   N1y N    28.5737   -6.3044
            3   C5x C    29.8521   -6.8765
            4   C1y C    30.1977   -8.2230
            5   C8y C    27.0544   -8.3192
            6   N2x N    29.3608   -9.3486
            7   C2y C    27.9599   -9.3874
            8   C8y C    26.2771   -6.0141
            9   C8x C    24.9513   -6.4639
            10  C8x C    24.6762   -7.8458
            11  C8x C    25.7286   -8.7690
            12  C1x C    28.3562   -4.9255
            13  C1x C    26.9775   -4.7063
            14  O5x O    30.9111   -5.9828
            15  C8y C    27.3872  -10.6705
            16  N1b N    31.3824   -8.8900
            17  C5a C    32.5949   -8.1900
            18  C8y C    33.8073   -8.8900
            19  O5a O    32.5949   -6.7902
            20  N4x N    33.9537  -10.2826
            21  C8y C    35.3234  -10.5737
            22  C8y C    36.0235   -9.3611
            23  C8x C    35.0865   -8.3205
            24  C8x C    36.0234  -11.7862
            25  C8x C    37.4234  -11.7862
            26  C8x C    38.1235  -10.5735
            27  C8x C    37.4235   -9.3611
            28  C8x C    25.9872  -10.6705
            29  C8x C    25.2872  -11.8829
            30  C8x C    25.9872  -13.0953
            31  C8x C    27.3872  -13.0953
            32  C8y C    28.0872  -11.8829
            33  X   F    29.4699  -11.8831
BOND        38
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    2  12 1
            14   12  13 1
            15   13   8 1
            16    3  14 2
            17    7  15 1
            18    4  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   18  23 2
            27   21  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   22  27 1
            32   15  28 2
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   31  32 2
            37   15  32 1
            38   32  33 1
///
ENTRY       D01859                      Drug
NAME        Pentetreotide (JAN/INN);
            Pentetoreotide
FORMULA     C63H87N13O19S2
EXACT_MASS  1393.5683
MOL_WEIGHT  1394.5706
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
EFFICACY    Diagnostic aid
INTERACTION  
DBLINKS     CAS: 138661-02-6
            PubChem: 7848921
            ChEBI: 31975
            LigandBox: D01859
            NIKKAJI: J561.801K
ATOM        97
            1   C8y C    31.0852  -25.9833
            2   C8x C    30.3791  -27.1907
            3   C8x C    31.0715  -28.4059
            4   C8x C    32.4705  -28.4137
            5   C8x C    33.1766  -27.2063
            6   C8y C    32.4840  -25.9911
            7   N4x N    32.9233  -24.6559
            8   C8x C    31.7891  -23.8310
            9   C8y C    30.6550  -24.6559
            10  N1b N    23.3957  -17.6373
            11  C1y C    24.6103  -18.3363
            12  C5x C    24.6103  -19.7485
            13  O5x O    23.3923  -20.4476
            14  C5x C    33.1056  -20.4490
            15  C1y C    33.1039  -21.8469
            16  O5x O    31.8885  -19.7485
            17  N1x N    31.8850  -22.5587
            18  C5x C    30.6681  -21.8511
            19  C1y C    29.4496  -22.5559
            20  O5x O    30.6699  -20.4460
            21  N1x N    28.2396  -21.8483
            22  C5x C    27.0210  -22.5530
            23  C1y C    25.8037  -21.8454
            24  C1b C    24.5851  -22.5501
            25  N1x N    25.8055  -20.4404
            26  O5x O    27.0193  -23.9509
            27  C8y C    24.5835  -23.9481
            28  C5a C    22.1859  -18.3380
            29  C1c C    20.9742  -17.6405
            30  O5a O    22.1877  -19.7360
            31  N1b N    20.9722  -16.2423
            32  C1b C    19.7642  -18.3412
            33  C8x C    23.3762  -24.6414
            34  C8x C    23.3744  -26.0394
            35  C8x C    24.5844  -26.7399
            36  C8x C    25.7961  -26.0423
            37  C8x C    25.7978  -24.6442
            38  C1b C    29.4460  -23.9538
            39  C1b C    34.3160  -22.5439
            40  N1x N    34.3165  -19.7498
            41  C1b C    35.5255  -21.8426
            42  C1b C    36.7375  -22.5395
            43  C1b C    37.9470  -21.8382
            44  N1a N    39.1591  -22.5351
            45  C1y C    34.3050  -18.3503
            46  C5x C    33.1355  -17.6612
            47  C1c C    35.5569  -17.6417
            48  C1a C    36.7266  -18.3309
            49  O1a O    35.5457  -16.1970
            50  N1x N    31.8836  -18.3699
            51  O5x O    33.1254  -16.2629
            52  C1y C    30.6672  -17.6806
            53  C1x C    29.4621  -18.3894
            54  S3x S    28.2459  -17.6999
            55  C1x C    25.8205  -17.6364
            56  S3x S    27.0319  -18.3345
            57  C5a C    30.6560  -16.2824
            58  O5a O    31.8612  -15.5739
            59  N1b N    29.4397  -15.5932
            60  C1c C    29.4985  -14.1952
            61  C1c C    28.2822  -13.5059
            62  C1b C    30.7035  -13.4863
            63  O1a O    31.9200  -14.1757
            64  O1a O    28.2709  -12.1077
            65  C1a C    27.0771  -14.2146
            66  C8y C    19.7662  -19.7393
            67  C8x C    18.5573  -20.4306
            68  C8x C    18.5591  -21.8287
            69  C8x C    19.7707  -22.5262
            70  C8x C    20.9804  -21.8255
            71  C8x C    20.9786  -20.4275
            72  C5a C    22.2080  -15.5374
            73  O5a O    23.4165  -16.2435
            74  C1b C    22.2154  -14.1378
            75  N1c N    20.9950  -13.4380
            76  C1b C    19.7829  -14.1378
            77  C1b C    18.5708  -13.4380
            78  N1c N    17.3587  -14.1378
            79  C1b C    16.1466  -13.4380
            80  C1b C    14.9344  -14.1378
            81  N1c N    13.7223  -13.4380
            82  C1b C    12.5102  -14.1378
            83  C6a C    11.2980  -13.4380
            84  O6a O    10.0779  -14.1378
            85  O6a O    11.2908  -12.0383
            86  C1b C    13.7223  -12.0383
            87  C6a C    14.9299  -11.3385
            88  O6a O    16.1432  -12.0363
            89  O6a O    14.9277   -9.9389
            90  C1b C    17.3560  -15.5374
            91  C6a C    16.1425  -16.2349
            92  O6a O    14.9331  -15.5335
            93  O6a O    16.1398  -17.6369
            94  C1b C    20.9929  -12.0383
            95  C6a C    19.7864  -11.3421
            96  O6a O    18.5928  -12.0317
            97  O6a O    19.7860   -9.9402
BOND        101
            1     9   1 1
            2    47  48 1
            3     1   2 1
            4    47  49 1
            5     2   3 2
            6    46  50 1
            7    10  28 1
            8    46  51 2
            9     3   4 1
            10   50  52 1
            11   28  29 1
            12   52  53 1
            13    4   5 2
            14   53  54 1
            15   28  30 2
            16   11  55 1
            17    5   6 1
            18   55  56 1
            19   54  56 1
            20   29  31 1
            21   52  57 1
            22   29  32 1
            23   57  58 2
            24   11  12 1
            25   57  59 1
            26   27  33 2
            27   59  60 1
            28   33  34 1
            29   60  61 1
            30   34  35 2
            31   60  62 1
            32   35  36 1
            33   62  63 1
            34   36  37 2
            35   61  64 1
            36   37  27 1
            37   61  65 1
            38   14  15 1
            39   19  38 1
            40   38   9 1
            41   12  13 2
            42   15  39 1
            43   14  16 2
            44   12  25 1
            45   15  17 1
            46   17  18 1
            47   18  19 1
            48   18  20 2
            49   19  21 1
            50   10  11 1
            51   21  22 1
            52   22  23 1
            53   23  24 1
            54   14  40 1
            55   32  66 1
            56   23  25 1
            57   39  41 1
            58   22  26 2
            59   41  42 1
            60   24  27 1
            61   66  67 2
            62   67  68 1
            63   68  69 2
            64   69  70 1
            65   70  71 2
            66   71  66 1
            67   42  43 1
            68    6   1 2
            69   43  44 1
            70    6   7 1
            71   40  45 1
            72    7   8 1
            73   45  46 1
            74    8   9 2
            75   45  47 1
            76   31  72 1
            77   72  73 2
            78   72  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   81  82 1
            87   82  83 1
            88   83  84 1
            89   83  85 2
            90   81  86 1
            91   86  87 1
            92   87  88 2
            93   87  89 1
            94   78  90 1
            95   90  91 1
            96   91  92 2
            97   91  93 1
            98   75  94 1
            99   94  95 1
            100  95  96 2
            101  95  97 1
///
ENTRY       D01860                      Drug
NAME        Perazine dimalonate (JAN)
FORMULA     C20H25N3S. (C3H4O4)2
EXACT_MASS  547.1988
MOL_WEIGHT  547.6205
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB10
            Chemical structure group: DG00881
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 14777-25-4
            PubChem: 7848922
            ChEBI: 31978
            LigandBox: D01860
            NIKKAJI: J369.086E
ATOM        38
            1   N1y N    25.4022  -18.9095
            2   C8y C    24.1939  -19.6274
            3   C8y C    26.6107  -19.6217
            4   C1b C    25.4314  -17.5084
            5   C8y C    24.1881  -21.0286
            6   C8x C    22.9797  -18.9211
            7   C8y C    26.6048  -21.0286
            8   C8x C    27.8192  -18.9211
            9   C1b C    26.5990  -16.8019
            10  S2x S    25.4022  -21.7174
            11  C8x C    22.9797  -21.7174
            12  C8x C    21.7654  -19.6217
            13  C8x C    27.8075  -21.7231
            14  C8x C    29.0333  -19.6332
            15  C8x C    21.7713  -21.0286
            16  C8x C    29.0275  -21.0343
            17  C1b C    27.8200  -17.4868
            18  N1y N    28.9957  -16.7884
            19  C1x C    30.2096  -17.4694
            20  C1x C    31.4133  -16.7544
            21  N1y N    31.3960  -15.3545
            22  C1x C    30.1820  -14.6735
            23  C1x C    28.9783  -15.3885
            24  C1a C    32.6356  -14.6184
            25  O6a O    35.4767  -20.0324
            26  C6a C    36.6893  -19.3303
            27  C1b C    37.9022  -20.0255
            28  C6a C    39.1151  -19.3233
            29  O6a O    40.3280  -20.0183
            30  O6a O    36.6863  -17.9260
            31  O6a O    39.1120  -17.9190
            32  O6a O    35.4767  -20.0324
            33  C6a C    36.6893  -19.3303
            34  C1b C    37.9022  -20.0255
            35  C6a C    39.1151  -19.3233
            36  O6a O    40.3280  -20.0183
            37  O6a O    39.1120  -17.9190
            38  O6a O    36.6863  -17.9260
BOND        39
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     6  12 2
            6     7  13 1
            7     8  14 2
            8    11  15 2
            9    13  16 2
            10    7  10 1
            11   12  15 1
            12   14  16 1
            13    1   2 1
            14    1   3 1
            15    1   4 1
            16    2   5 2
            17    2   6 1
            18    3   7 2
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   26  30 2
            33   28  31 2
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   33  38 2
            39   35  37 2
BRACKET     1    34.0900  -20.7200   34.0900  -16.9400
            1    41.6500  -16.9400   41.6500  -20.7200
            1  2
  ORIGINAL  1   25  26  27  28  29  31  30
  REPEAT    1   32  33  34  35  36  37  38
///
ENTRY       D01861                      Drug
NAME        Pibutidine hydrochloride (JAN);
            IT 066
FORMULA     C19H24N4O3. HCl
EXACT_MASS  392.1615
MOL_WEIGHT  392.8798
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 126463-66-9
            PubChem: 7848923
            ChEBI: 32000
            LigandBox: D01861
ATOM        27
            1   X   Cl   34.4382  -22.4431
            2   C1x C    13.1812  -22.0221
            3   C1x C    13.1812  -23.4252
            4   C1x C    14.3739  -24.1268
            5   N1y N    15.6367  -23.4252
            6   C1x C    15.6367  -22.0221
            7   C1x C    14.3739  -21.3206
            8   C1b C    16.8293  -24.1268
            9   C8y C    18.0219  -23.4252
            10  C8x C    19.2146  -24.1268
            11  C8y C    20.4773  -23.4252
            12  N5x N    20.4773  -22.0221
            13  C8x C    19.2847  -21.3206
            14  C8x C    18.0219  -22.0221
            15  O2a O    21.6700  -24.1268
            16  C1b C    22.8626  -23.4252
            17  C2b C    24.0552  -24.1268
            18  C2b C    25.4583  -24.1268
            19  C1b C    26.6510  -23.4252
            20  N1b N    27.8436  -24.1268
            21  C2y C    29.0362  -23.4252
            22  C5x C    29.0362  -22.0221
            23  C2y C    30.4393  -23.4252
            24  C5x C    30.4393  -22.0221
            25  N1a N    31.6320  -24.1268
            26  O5x O    28.0442  -21.0301
            27  O5x O    31.4314  -21.0301
BOND        28
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   19  20 1
            20   19  18 1
            21   20  21 1
            22   22  21 1
            23   21  23 2
            24   23  24 1
            25   22  24 1
            26   23  25 1
            27   22  26 2
            28   24  27 2
///
ENTRY       D01862                      Drug
NAME        Pitavastatin calcium (JAN);
            NK 104;
            Livalo (TN)
FORMULA     (C25H23FNO4)2. Ca
EXACT_MASS  880.2848
MOL_WEIGHT  880.9836
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AA08
            Chemical structure group: DG01838
            Product (DG01838): D01862<JP/US> D10568<JP> D11092<US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Primary hyperlipidemia [DS:H01635]
            Mixed dyslipidemia [DS:H01635]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 147526-32-7
            PubChem: 7848924
            ChEBI: 71258
            LigandBox: D01862
            NIKKAJI: J794.573F
ATOM        63
            1   Z   Ca   38.8500  -13.7900 #2+
            2   C8x C    22.4000  -15.1200
            3   C8x C    22.4000  -16.5200
            4   C8x C    23.5900  -17.2200
            5   C8y C    24.8500  -16.5200
            6   C8y C    24.8500  -15.1200
            7   C8x C    23.5900  -14.4200
            8   N5x N    26.0400  -17.2200
            9   C8y C    27.2300  -16.5200
            10  C8y C    27.2300  -15.1200
            11  C8y C    26.0400  -14.4200
            12  C8y C    26.0400  -13.0200
            13  C8x C    27.2300  -12.3200
            14  C8x C    27.2300  -10.9200
            15  C8y C    26.0400  -10.2200
            16  C8x C    24.8500  -10.9200
            17  C8x C    24.8500  -12.3200
            18  C2b C    28.4200  -14.4200
            19  C2b C    29.6100  -15.1200
            20  X   F    26.0400   -8.8200
            21  C1y C    28.4200  -17.2200
            22  C1c C    30.8000  -14.4200
            23  C1b C    31.9900  -15.1200
            24  C1c C    33.1800  -14.4200
            25  C1b C    34.3700  -15.1200
            26  O1a O    30.8000  -13.0200
            27  O1a O    33.1800  -13.0200
            28  C6a C    35.5600  -14.4200
            29  O6a O    36.7500  -15.1200 #-
            30  O6a O    35.5600  -13.0200
            31  C1x C    29.8200  -17.2200
            32  C1x C    29.1200  -18.4100
            33  C8x C    22.4000  -15.1200
            34  C8x C    22.4000  -16.5200
            35  C8x C    23.5900  -17.2200
            36  C8y C    24.8500  -16.5200
            37  C8y C    24.8500  -15.1200
            38  C8x C    23.5900  -14.4200
            39  C8y C    26.0400  -14.4200
            40  C8y C    27.2300  -15.1200
            41  C8y C    27.2300  -16.5200
            42  N5x N    26.0400  -17.2200
            43  C1y C    28.4200  -17.2200
            44  C1x C    29.1200  -18.4100
            45  C1x C    29.8200  -17.2200
            46  C2b C    28.4200  -14.4200
            47  C2b C    29.6100  -15.1200
            48  C1c C    30.8000  -14.4200
            49  C1b C    31.9900  -15.1200
            50  C1c C    33.1800  -14.4200
            51  C1b C    34.3700  -15.1200
            52  C6a C    35.5600  -14.4200
            53  O6a O    36.7500  -15.1200 #-
            54  O6a O    35.5600  -13.0200
            55  O1a O    33.1800  -13.0200
            56  O1a O    30.8000  -13.0200
            57  C8y C    26.0400  -13.0200
            58  C8x C    27.2300  -12.3200
            59  C8x C    27.2300  -10.9200
            60  C8y C    26.0400  -10.2200
            61  C8x C    24.8500  -10.9200
            62  C8x C    24.8500  -12.3200
            63  X   F    26.0400   -8.8200
BOND        68
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   10  18 1
            20   18  19 2
            21   15  20 1
            22    9  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   22  26 1 #Up
            28   24  27 1 #Up
            29   25  28 1
            30   28  29 1
            31   28  30 2
            32   32  31 1
            33   32  21 1
            34   21  31 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   36  42 1
            42   42  41 2
            43   41  40 1
            44   40  39 2
            45   37  39 1
            46   39  57 1
            47   57  58 2
            48   58  59 1
            49   59  60 2
            50   60  61 1
            51   61  62 2
            52   57  62 1
            53   40  46 1
            54   46  47 2
            55   60  63 1
            56   41  43 1
            57   47  48 1
            58   48  49 1
            59   49  50 1
            60   50  51 1
            61   48  56 1 #Up
            62   50  55 1 #Up
            63   51  52 1
            64   52  53 1
            65   52  54 2
            66   44  45 1
            67   44  43 1
            68   43  45 1
BRACKET     1    22.0500  -18.8300   22.0500   -8.4000
            1    37.4500   -8.4000   37.4500  -18.8300
            1  2
  ORIGINAL  1    2   3   4   5   6   7  11  10   9   8  21  32  31  18  19  22
            1   23  24  25  28  29  30  27  26  12  13  14  15  16  17  20
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
///
ENTRY       D01863                      Drug
NAME        Cefodizime sodium (JP18);
            Kenicef (TN);
            Neucef (TN)
FORMULA     C20H18N6O7S4. 2Na
EXACT_MASS  627.9915
MOL_WEIGHT  628.6325
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DD09
            Chemical structure group: DG00578
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 86329-79-5
            PubChem: 7848925
            ChEBI: 31372
            LigandBox: D01863
            NIKKAJI: J354.986K
ATOM        39
            1   C1y C    23.6440  -18.6661
            2   N1y N    23.6440  -20.0644
            3   C2y C    24.8326  -20.7636
            4   C2y C    26.0212  -20.0644
            5   C1x C    26.0212  -18.6661
            6   S2x S    24.8326  -17.9669
            7   C1y C    22.2457  -18.6661
            8   C5x C    22.2457  -20.0644
            9   N1b N    20.9872  -17.9669
            10  C5a C    19.7986  -18.6661
            11  O5a O    19.7986  -20.0644
            12  O5x O    20.9872  -20.7636
            13  C2c C    18.6100  -17.9669
            14  C1b C    27.2797  -20.7636
            15  C8y C    17.3515  -18.6661
            16  S2a S    28.4683  -20.0644
            17  C8y C    29.6569  -20.7636
            18  C8x C    16.3028  -17.8270
            19  S2x S    15.1142  -18.5961
            20  C8y C    15.5337  -19.9945
            21  N5x N    16.9320  -19.9945
            22  N2b N    18.6100  -16.5685
            23  N5x N    30.0764  -22.0920
            24  C8y C    31.4747  -22.0920
            25  C8y C    31.9641  -20.7636
            26  S2x S    30.7756  -19.9246
            27  C6a C    24.8326  -22.1619
            28  O6a O    26.0212  -22.8611 #-
            29  O6a O    23.5741  -22.8611
            30  N1a N    14.6947  -21.1131
            31  C6a C    34.3862  -20.7636
            32  C1b C    33.1751  -20.0644
            33  O6a O    35.6158  -20.0534 #-
            34  O6a O    34.3863  -22.1617
            35  C1a C    32.2746  -23.2390
            36  O2a O    19.8234  -15.8746
            37  C1a C    21.0295  -16.5776
            38  Z   Na   27.4195  -22.8611 #+
            39  Z   Na   35.2502  -18.4563 #+
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   13  22 2
            25   17  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   17  26 1
            30    3  27 1
            31   27  28 1
            32   27  29 2
            33   20  30 1
            34   31  32 1
            35   25  32 1
            36   31  33 1
            37   31  34 2
            38   24  35 1
            39   22  36 1
            40   36  37 1
///
ENTRY       D01864                      Drug
NAME        Carbazochrome (JAN/INN)
FORMULA     C10H12N4O3
EXACT_MASS  236.0909
MOL_WEIGHT  236.2273
CLASS       Blood modifier agent
             DG02016  Hemostatics
REMARK      ATC code: B02BX02
            Chemical structure group: DG00173
            Product (DG00173): D01525<JP>
            Product (mixture): D04967<JP>
EFFICACY    Hemostatic, Vascular reinforcement
DBLINKS     CAS: 69-81-8
            PubChem: 7848926
            ChEBI: 31349
            LigandBox: D01864
            NIKKAJI: J1.420F
ATOM        17
            1   C5x C    18.8030  -13.6696
            2   C2y C    18.8030  -15.0694
            3   C2x C    20.0183  -15.7693
            4   C2x C    20.0183  -12.9697
            5   C2y C    21.2263  -13.6696
            6   C2y C    21.2279  -15.0704
            7   C1y C    22.5606  -15.5019
            8   C1x C    23.3827  -14.3677
            9   N1y N    22.5581  -13.2353
            10  O5x O    17.5912  -12.9692
            11  N2b N    17.5912  -15.7700
            12  N1b N    16.3785  -15.0708
            13  C5a C    15.1665  -15.7712
            14  N1a N    13.9539  -15.0720
            15  O5a O    15.1674  -17.1710
            16  O1a O    22.9948  -16.8327
            17  C1a C    22.9892  -11.9035
BOND        18
            1     7   8 1
            2     8   9 1
            3     9   5 1
            4     4   1 1
            5     1  10 2
            6     2  11 2
            7     1   2 1
            8    11  12 1
            9     2   3 1
            10   12  13 1
            11    3   6 2
            12   13  14 1
            13    5   4 2
            14   13  15 2
            15    5   6 1
            16    7  16 1
            17    6   7 1
            18    9  17 1
///
ENTRY       D01865                      Drug
NAME        Pelubiprofen (JAN/INN)
FORMULA     C16H18O3
EXACT_MASS  258.1256
MOL_WEIGHT  258.3123
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 69956-77-0
            PubChem: 7848927
            ChEBI: 31970
            LigandBox: D01865
            NIKKAJI: J227.578C
ATOM        19
            1   C2y C    25.9700  -25.4800
            2   C1x C    25.9700  -24.0800
            3   C1x C    24.7800  -23.3800
            4   C1x C    23.5900  -24.0800
            5   C1x C    23.5900  -25.4800
            6   C5x C    24.7800  -26.1800
            7   O5x O    24.7800  -27.5800
            8   C2b C    27.1600  -26.1800
            9   C8y C    28.4200  -25.4800
            10  C8x C    29.6100  -26.1800
            11  C8x C    30.8000  -25.4800
            12  C8y C    30.8000  -24.0800
            13  C8x C    29.6100  -23.3800
            14  C8x C    28.4200  -24.0800
            15  C1c C    32.0600  -23.3800
            16  C6a C    33.2500  -24.0800
            17  C1a C    32.0600  -21.9800
            18  O6a O    33.2500  -25.4800
            19  O6a O    34.4400  -23.3800
BOND        20
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   1 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    6   7 2
            12   12  15 1
            13    1   2 1
            14   15  16 1
            15    1   8 2
            16   15  17 1
            17    2   3 1
            18   16  18 2
            19    8   9 1
            20   16  19 1
///
ENTRY       D01866                      Drug
NAME        Lornoxicam (JAN/USAN/INN);
            Lorcam (TN)
FORMULA     C13H10ClN3O4S2
EXACT_MASS  370.9801
MOL_WEIGHT  371.8192
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
              DG01922  Selective COX2 inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 1149
            ATC code: M01AC05
            Product: D01866<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Oxicams
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            PTGS1 (COX1) [HSA:5742] [KO:K00509]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 70374-39-9
            PubChem: 7848928
            ChEBI: 31783
            LigandBox: D01866
            NIKKAJI: J248.069G
ATOM        23
            1   C8y C    19.9545  -16.6724
            2   C8y C    21.1625  -17.3723
            3   N4y N    21.1625  -18.7720
            4   S2x S    19.9545  -19.4719
            5   C8y C    18.7394  -17.3723
            6   C8y C    18.7434  -18.7749
            7   C8x C    17.4107  -19.2123
            8   C8y C    16.5831  -18.0799
            9   S2x S    17.4041  -16.9428
            10  O3c O    21.1571  -20.1789
            11  O3c O    18.7322  -20.1717
            12  X   Cl   15.1834  -18.0842
            13  C5a C    22.3751  -16.6734
            14  O5a O    22.3763  -15.2737
            15  N1b N    23.5869  -17.3741
            16  C8y C    24.7996  -16.6751
            17  C8x C    24.7986  -15.2803
            18  C8x C    26.0114  -14.5813
            19  C8x C    27.2229  -15.2820
            20  C8x C    27.2219  -16.6817
            21  N5x N    26.0093  -17.3808
            22  C1a C    22.3751  -19.4710
            23  O1a O    19.9562  -15.2727
BOND        25
            1     4  11 2
            2     5   1 1
            3     8  12 1
            4     1   2 2
            5     2  13 1
            6     2   3 1
            7    13  14 2
            8     3   4 1
            9    13  15 1
            10    5   6 2
            11   15  16 1
            12    6   7 1
            13    7   8 2
            14    8   9 1
            15    9   5 1
            16    4   6 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1
            23    4  10 2
            24    3  22 1
            25    1  23 1
///
ENTRY       D01867                      Drug
NAME        Aluminum monostearate (JP18/NF)
FORMULA     C18H37AlO4
EXACT_MASS  344.2507
MOL_WEIGHT  344.4655
EFFICACY    Pharmaceutic aid (viscosity-increasing)
COMMENT     Component of Penicillin G procaine with aluminum stearate suspension
DBLINKS     CAS: 7047-84-9
            PubChem: 7848929
            ChEBI: 31197
            NIKKAJI: J227.350K
ATOM        23
            1   O1a O     8.8817  -18.3827
            2   Z   Al   10.0928  -17.6816
            3   O7a O    11.5137  -18.3827
            4   C7a C    12.7247  -17.6816
            5   C1b C    13.9358  -18.3827
            6   C1b C    15.1468  -17.6816
            7   C1b C    16.3577  -18.3827
            8   C1b C    17.5688  -17.6816
            9   C1b C    18.7798  -18.3827
            10  C1b C    19.9908  -17.6816
            11  C1b C    21.2018  -18.3827
            12  C1b C    22.4128  -17.6816
            13  C1b C    23.6238  -18.3827
            14  C1b C    24.8348  -17.6816
            15  C1b C    26.0458  -18.3827
            16  C1b C    27.2568  -17.6816
            17  C1b C    28.4679  -18.3827
            18  C1b C    29.6788  -17.6816
            19  O1a O    10.0928  -16.2794
            20  O6a O    12.7247  -16.2794
            21  C1b C    30.8941  -18.3811
            22  C1b C    32.1076  -17.6787
            23  C1a C    33.3228  -18.3782
BOND        22
            1    11  12 1
            2     1   2 1
            3    12  13 1
            4     6   7 1
            5    13  14 1
            6     3   4 1
            7    14  15 1
            8     7   8 1
            9    15  16 1
            10   16  17 1
            11    8   9 1
            12   17  18 1
            13    4   5 1
            14    2  19 1
            15    9  10 1
            16    4  20 2
            17    2   3 1
            18   18  21 1
            19   10  11 1
            20   21  22 1
            21    5   6 1
            22   22  23 1
///
ENTRY       D01868                      Drug
NAME        Bekanamycin sulfate (JP18);
            AKM;
            Kanendomycin (TN)
FORMULA     C18H37N5O10. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB13
            Chemical structure group: DG00615
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     PubChem: 7848930
            ChEBI: 31255
            LigandBox: D01868
ATOM        38
            1   C1y C    29.3765  -15.4314
            2   C1y C    29.3765  -14.0313
            3   C1y C    28.1611  -13.3312
            4   C1y C    26.9528  -14.0313
            5   C1y C    26.9528  -15.4314
            6   O2x O    28.1611  -16.1314
            7   O2a O    25.7397  -16.1306
            8   C1y C    25.7387  -17.5307
            9   C1y C    24.5247  -18.2262
            10  C1y C    24.5237  -19.6262
            11  C1y C    25.7356  -20.3271
            12  C1x C    26.9487  -19.6281
            13  C1y C    26.9497  -18.2280
            14  O2a O    23.3106  -20.3254
            15  C1b C    30.5888  -16.1321
            16  N1a N    25.7397  -13.3321
            17  N1a N    28.1621  -17.5276
            18  N1a N    25.7346  -21.7272
            19  O1a O    23.3135  -17.5237
            20  N1a N    30.5879  -17.5322
            21  C1y C    22.0932  -21.0177
            22  O2x O    20.8850  -20.3095
            23  C1y C    19.6677  -21.0017
            24  C1y C    19.6583  -22.4022
            25  C1y C    20.8667  -23.1102
            26  C1y C    22.1540  -22.4181
            27  O1a O    30.5888  -13.3306
            28  O1a O    28.1594  -11.9311
            29  C1b C    18.4599  -20.2937
            30  O1a O    17.2427  -20.9856
            31  O1a O    18.4414  -23.0942
            32  N1a N    20.8575  -24.5101
            33  O1a O    23.3620  -23.1262
            34  S4a S    31.1922  -23.5895
            35  O1d O    32.5922  -23.5895
            36  O1d O    29.7922  -23.5825
            37  O1d O    31.1851  -22.1895
            38  O1d O    31.1851  -24.9894
BOND        39
            1    26  21 1
            2    11  12 1
            3    12  13 1
            4    13   8 1
            5     6   1 1
            6    10  14 1 #Down
            7     1  15 1 #Up
            8     5   7 1 #Down
            9     4  16 1 #Down
            10   13  17 1 #Up
            11    8   7 1 #Down
            12    2  27 1 #Down
            13   11  18 1 #Up
            14    3  28 1 #Up
            15    1   2 1
            16    9  19 1 #Up
            17    2   3 1
            18   15  20 1
            19    3   4 1
            20   23  29 1 #Up
            21   29  30 1
            22   21  14 1 #Down
            23   24  31 1 #Down
            24    4   5 1
            25   25  32 1 #Up
            26    5   6 1
            27   26  33 1 #Down
            28    8   9 1
            29    9  10 1
            30   10  11 1
            31   21  22 1
            32   22  23 1
            33   23  24 1
            34   24  25 1
            35   25  26 1
            36   34  35 1
            37   34  36 1
            38   34  37 2
            39   34  38 2
BRACKET     1    28.3500  -25.6200   28.3500  -21.2800
            1    33.9500  -21.2800   33.9500  -25.6200
            1  x
  ORIGINAL  1   34  35  36  37  38
  REPEAT    1 
///
ENTRY       D01869                      Drug
NAME        Ornoprostil (JAN/INN);
            Ronok (TN)
FORMULA     C23H38O6
EXACT_MASS  410.2668
MOL_WEIGHT  410.5442
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
EFFICACY    Anti-ulcerative, Prostaglandin E1 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     CAS: 70667-26-4
            PubChem: 7848931
            ChEBI: 31937
            LigandBox: D01869
            NIKKAJI: J23.224F
ATOM        29
            1   C1y C    19.4600  -22.1900
            2   C1y C    19.4600  -23.5900
            3   C5x C    18.1300  -21.7700
            4   C1b C    20.7200  -21.1400
            5   C1y C    18.1300  -24.0800
            6   C2b C    20.7200  -24.6400
            7   C1x C    17.3600  -22.9600
            8   O5x O    17.7100  -20.5100
            9   O1a O    17.7100  -25.3400
            10  C2b C    21.9100  -23.9400
            11  C1c C    23.1000  -24.6400
            12  C1b C    24.2900  -23.9400
            13  C1c C    25.4800  -24.6400
            14  C1b C    26.7400  -23.9400
            15  C1b C    27.9300  -24.6400
            16  C1b C    29.1200  -23.9400
            17  C5a C    21.9100  -21.8400
            18  C1b C    23.1000  -21.1400
            19  C1b C    24.2900  -21.8400
            20  C1b C    25.4800  -21.1400
            21  C1b C    26.6700  -21.8400
            22  C7a C    27.8600  -21.1400
            23  O7a O    29.1200  -21.8400
            24  O6a O    27.8600  -19.7400
            25  C1a C    30.3100  -21.1400
            26  O1a O    23.1000  -26.0400
            27  C1a C    25.4628  -26.0399
            28  C1a C    30.3381  -24.6301
            29  O5a O    21.9100  -23.2400
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1 #Down
            9     6  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   11  26 1 #Down
            27   13  27 1 #Down
            28   16  28 1
            29   17  29 2
///
ENTRY       D01870                      Drug
NAME        p-Hydroxypropiophenone (JAN);
            Paroxypropione (INN)
FORMULA     C9H10O2
EXACT_MASS  150.0681
MOL_WEIGHT  150.1745
REMARK      Same as: C13342
EFFICACY    Antioxidant
DBLINKS     CAS: 70-70-2
            PubChem: 7848932
            ChEBI: 32352
            LigandBox: D01870
            NIKKAJI: J4.879H
ATOM        11
            1   C8x C    29.8026  -17.0672
            2   C8x C    29.8026  -18.4674
            3   C8y C    31.0182  -19.1675
            4   C8x C    32.2266  -18.4674
            5   C8x C    32.2266  -17.0672
            6   C8y C    31.0182  -16.3672
            7   C5a C    31.0200  -14.9671
            8   C1b C    32.2335  -14.2685
            9   O5a O    29.8082  -14.2654
            10  C1a C    33.4452  -14.9701
            11  O1a O    31.0200  -20.5677
BOND        11
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     8  10 1
            10    4   5 1
            11    3  11 1
///
ENTRY       D01871                      Drug
NAME        Methixene hydrochloride (USAN);
            Metixene hydrochloride (JAN);
            Methixene hydrochloride hydrete;
            Trest (TN)
FORMULA     C20H23NS. HCl. H2O
EXACT_MASS  363.1424
MOL_WEIGHT  363.9445
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA03
            Chemical structure group: DG00853
EFFICACY    Antiparkinsonian, Smooth muscle relaxant, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 7081-40-5
            PubChem: 7848933
            ChEBI: 51025
            LigandBox: D01871
ATOM        24
            1   C8x C    20.6003  -20.4034
            2   C8x C    20.6003  -21.8048
            3   C8x C    21.8168  -22.5054
            4   C8x C    21.8168  -19.7026
            5   C8y C    23.0265  -20.4034
            6   C8y C    23.0205  -21.8048
            7   S2x S    24.2312  -22.5107
            8   C1y C    24.2430  -19.7079
            9   C8y C    25.4537  -20.4137
            10  C8y C    25.5111  -21.8116
            11  C8x C    26.6451  -22.5212
            12  C8x C    27.8620  -21.8335
            13  C8x C    27.8746  -20.4356
            14  C8x C    26.6704  -19.7259
            15  C1b C    24.2490  -18.3064
            16  C1y C    25.4657  -17.6110
            17  C1x C    26.6716  -18.3176
            18  N1y N    27.8882  -17.6222
            19  C1x C    27.8941  -16.2208
            20  C1x C    26.6835  -15.5148
            21  C1x C    25.4669  -16.2104
            22  C1a C    29.0988  -18.3279
            23  X   Cl   30.3104  -20.0648
            24  O0  O    30.8519  -21.7215
BOND        25
            1     4   1 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     8  15 1
            9     1   2 2
            10   15  16 1
            11    5   6 1
            12    6   7 1
            13    7  10 1
            14    9   8 1
            15    8   5 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  16 1
            22    2   3 1
            23   18  22 1
            24    3   6 2
            25    5   4 2
///
ENTRY       D01872                      Drug
NAME        Doxapram hydrochloride (USP);
            Doxapram hydrochloride hydrate (JP18);
            Dopram (TN)
FORMULA     C24H30N2O2. HCl. H2O
EXACT_MASS  432.218
MOL_WEIGHT  432.9834
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 2219
            ATC code: R07AB01
            Chemical structure group: DG01119
            Product (DG01119): D01872<JP/US>
EFFICACY    Respiratory stimulant
COMMENT     Doxapram stimulates carotid body.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 7081-53-0
            PubChem: 7848934
            ChEBI: 31520
            LigandBox: D01872
ATOM        30
            1   X   Cl   37.8738  -14.8648
            2   O0  O    38.2758  -16.4748
            3   C8x C    25.4800  -14.9800
            4   C8x C    25.4800  -16.3800
            5   C8x C    26.6924  -17.0800
            6   C8x C    27.9049  -16.3800
            7   C8y C    27.9049  -14.9800
            8   C8x C    26.6924  -14.2800
            9   C8x C    30.3297  -16.3800
            10  C8y C    30.3297  -14.9800
            11  C1z C    29.1173  -14.2800
            12  C8x C    31.5422  -17.0800
            13  C8x C    32.7546  -16.3800
            14  C8x C    32.7546  -14.9800
            15  C8x C    31.5422  -14.2800
            16  C1y C    30.2616  -13.4729
            17  C1x C    29.8480  -12.1354
            18  N1y N    28.4482  -12.1154
            19  C5x C    27.9966  -13.4405
            20  C1b C    27.6300  -10.9542
            21  C1a C    26.2300  -10.9542
            22  O5x O    26.5966  -13.4405
            23  C1b C    31.6616  -13.4729
            24  C1b C    32.3706  -12.2458
            25  N1y N    33.7400  -12.2463
            26  C1x C    34.4411  -13.4618
            27  C1x C    35.8411  -13.4623
            28  O2x O    36.5416  -12.2502
            29  C1x C    35.8405  -11.0347
            30  C1x C    34.4405  -11.0342
BOND        31
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     9  10 1
            8    10  11 1
            9     7  11 1
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   11  19 1
            20   18  20 1
            21   20  21 1
            22   19  22 2
            23   16  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 1
///
ENTRY       D01873                      Drug
NAME        Terodiline hydrochloride (JAN/USAN)
FORMULA     C20H27N. HCl
EXACT_MASS  317.191
MOL_WEIGHT  317.896
REMARK      ATC code: G04BD05
EFFICACY    Antipollakisuria, Overactive bladder agent
DBLINKS     CAS: 7082-21-5
            PubChem: 7848935
            ChEBI: 32194
            LigandBox: D01873
            NIKKAJI: J244.736C
ATOM        22
            1   X   Cl   19.8749  -16.7180
            2   C1c C    16.1700  -18.9700
            3   C8y C    17.3824  -19.6700
            4   C1b C    14.9576  -19.6700
            5   C8y C    16.1700  -17.5700
            6   C8x C    17.3824  -21.0698
            7   C8x C    18.5949  -21.7698
            8   C8x C    19.8073  -21.0698
            9   C8x C    19.8073  -19.6700
            10  C8x C    18.5949  -18.9700
            11  C8x C    17.3824  -16.8700
            12  C8x C    17.3824  -15.4700
            13  C8x C    16.1700  -14.7700
            14  C8x C    14.9576  -15.4700
            15  C8x C    14.9576  -16.8700
            16  C1c C    13.7621  -18.9796
            17  N1b N    12.5747  -19.6651
            18  C1a C    13.7620  -17.5703
            19  C1d C    11.3835  -18.9771
            20  C1a C    10.1940  -19.6638
            21  C1a C    11.3835  -17.5703
            22  C1a C    10.1881  -18.2866
BOND        22
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     3  10 1
            10    5  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    5  15 1
            16    4  16 1
            17   16  17 1
            18   16  18 1
            19   17  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
///
ENTRY       D01874                      Drug
NAME        Vedaprofen (JAN/USAN/INN)
FORMULA     C19H22O2
EXACT_MASS  282.162
MOL_WEIGHT  282.3768
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Anti-inflammatory (veterinary)
INTERACTION  
DBLINKS     CAS: 71109-09-6
            PubChem: 7848936
            ChEBI: 32292
            LigandBox: D01874
            NIKKAJI: J308.714J
ATOM        21
            1   C1x C    16.2540  -18.9849
            2   C1y C    16.2540  -17.5840
            3   C1x C    14.9932  -16.8836
            4   C1x C    13.8026  -17.5840
            5   C1x C    13.8026  -18.9849
            6   C1x C    14.9932  -19.6852
            7   C8y C    17.4446  -16.8836
            8   C8x C    18.6353  -17.5840
            9   C8x C    19.8961  -16.8836
            10  C8y C    19.8961  -15.4829
            11  C8y C    18.6353  -14.7825
            12  C8y C    17.4446  -15.4829
            13  C1c C    21.0867  -14.7825
            14  C6a C    22.2773  -15.4829
            15  C1a C    21.0867  -13.4517
            16  O6a O    22.2773  -16.8836
            17  O6a O    23.5381  -14.7825
            18  C8x C    18.6240  -13.3818
            19  C8x C    17.4052  -12.6913
            20  C8x C    16.2145  -13.3917
            21  C8x C    16.2259  -14.7924
BOND        23
            1     4   5 1
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 1
            10   10  13 1
            11    2   7 1
            12   13  14 1
            13    1   2 1
            14   13  15 1
            15    2   3 1
            16   14  16 2
            17    3   4 1
            18   14  17 1
            19   11  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   12  21 1
///
ENTRY       D01875                      Drug
NAME        Tiquizium bromide (JAN/INN);
            Thiaton (TN)
FORMULA     C19H24NS2. Br
EXACT_MASS  409.0534
MOL_WEIGHT  410.4346
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 1231
            Product: D01875<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 71731-58-3
            PubChem: 7848937
            ChEBI: 32232
            LigandBox: D01875
            NIKKAJI: J349.600G
ATOM        23
            1   C1x C    20.5800  -23.9400
            2   C1x C    21.7700  -23.3100
            3   C2y C    21.7700  -21.9100
            4   C1x C    20.5800  -21.2100
            5   C2c C    23.0300  -21.2800
            6   C8y C    24.1500  -21.9800
            7   C8y C    23.0300  -19.8800
            8   C8x C    21.9423  -19.0650
            9   C8x C    22.4162  -17.7532
            10  C8x C    23.7480  -17.7375
            11  S2x S    24.1833  -19.0864
            12  C8x C    24.6400  -23.2400
            13  C8x C    26.0400  -23.1700
            14  C8x C    26.3900  -21.8400
            15  S2x S    25.2700  -21.0700
            16  C1y C    19.3900  -23.2400
            17  N2y N    19.3900  -21.9100 #+
            18  C1x C    18.2000  -21.2100
            19  C1x C    17.0100  -21.8400
            20  C1x C    17.0100  -23.2400
            21  C1x C    18.2000  -23.9400
            22  C1a C    19.3900  -19.8800
            23  X   Br   18.1300  -18.9700 #-
BOND        25
            1     8   9 1
            2     9  10 2
            3    10  11 1
            4    11   7 1
            5    16   1 1
            6     1   2 1
            7     6  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15   6 1
            12    2   3 1
            13    3   5 2
            14    3   4 1
            15    5   6 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  16 1
            22    4  17 1
            23    5   7 1
            24   17  22 1 #Up
            25    7   8 2
///
ENTRY       D01876                      Drug
NAME        Pipradrol hydrochloride (JAN)
FORMULA     C18H21NO. HCl
EXACT_MASS  303.139
MOL_WEIGHT  303.8264
REMARK      ATC code: N06BX15
EFFICACY    Stimulant (central)
DBLINKS     CAS: 71-78-3
            PubChem: 7848938
            ChEBI: 32009
            LigandBox: D01876
            NIKKAJI: J243.965D
ATOM        21
            1   X   Cl   37.4481  -17.1643
            2   C8x C    28.2800  -18.6200
            3   C8x C    28.2800  -20.0200
            4   C8x C    29.4924  -20.7200
            5   C8x C    30.7049  -20.0200
            6   C8y C    30.7049  -18.6200
            7   C8x C    29.4924  -17.9200
            8   C8x C    33.1297  -20.0200
            9   C8y C    33.1297  -18.6200
            10  C1d C    31.9173  -17.9200
            11  C8x C    34.3422  -20.7200
            12  C8x C    35.5546  -20.0200
            13  C8x C    35.5546  -18.6200
            14  C8x C    34.3422  -17.9200
            15  C1y C    31.9173  -16.5200
            16  N1x N    33.1318  -15.8188
            17  C1x C    33.1318  -14.4188
            18  C1x C    31.9193  -13.7188
            19  C1x C    30.7049  -14.4200
            20  C1x C    30.7049  -15.8200
            21  O1a O    30.7049  -17.2200
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   10  21 1
///
ENTRY       D01877                      Drug
NAME        Mefruside (JP18/USAN/INN);
            Baycaron (TN)
FORMULA     C13H19ClN2O5S2
EXACT_MASS  382.0424
MOL_WEIGHT  382.8834
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      Therapeutic category: 2135
            ATC code: C03BA05
            Product: D01877<JP>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
COMMENT     Chlorbenzene sulfonamide derivative
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 7195-27-9
            PubChem: 7848939
            ChEBI: 31809
            LigandBox: D01877
            NIKKAJI: J4.529B
ATOM        23
            1   C8y C    19.7400  -16.0300
            2   S4a S    18.5500  -15.3300
            3   N1c N    17.3600  -16.0300
            4   O3c O    19.7400  -14.6300
            5   O3c O    17.3600  -14.6300
            6   C1b C    16.1700  -15.3300
            7   C1a C    17.3600  -17.4300
            8   C1z C    14.9100  -16.0300
            9   C1x C    13.6500  -15.4700
            10  C1x C    12.7400  -16.4500
            11  C1x C    13.4400  -17.7100
            12  O2x O    14.9100  -17.4300
            13  C1a C    14.9100  -14.6300
            14  C8x C    20.9300  -15.3300
            15  C8x C    19.7400  -17.4300
            16  C8y C    22.1200  -16.0300
            17  C8x C    20.9300  -18.1300
            18  C8y C    22.1200  -17.4300
            19  S4a S    23.3100  -15.4000
            20  X   Cl   23.3100  -18.1300
            21  O3c O    22.5400  -14.2800
            22  O3c O    24.2200  -16.6600
            23  N1a N    24.5700  -14.7000
BOND        24
            1    11  12 1
            2    12   8 1
            3     1   2 1
            4     8  13 1
            5     3   7 1
            6     2   4 2
            7     6   8 1
            8     2   5 2
            9     2   3 1
            10    3   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14    1  14 1
            15    1  15 2
            16   14  16 2
            17   15  17 1
            18   16  18 1
            19   16  19 1
            20   18  20 1
            21   19  21 2
            22   19  22 2
            23   19  23 1
            24   17  18 2
///
ENTRY       D01878                      Drug
NAME        Tolycaine hydrochloride (JAN)
FORMULA     C15H22N2O3. HCl
EXACT_MASS  314.1397
MOL_WEIGHT  314.8077
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 7210-92-6
            PubChem: 7848940
            ChEBI: 32247
            LigandBox: D01878
            NIKKAJI: J231.527K
ATOM        21
            1   C8x C    10.5458  -10.8088
            2   C8x C    10.5458  -12.2107
            3   C8y C    11.7627  -12.9116
            4   C8y C    12.9724  -12.2107
            5   C8y C    12.9724  -10.8088
            6   C8x C    11.7627  -10.1080
            7   N1b N    14.1776  -12.9044
            8   C5a C    15.3882  -12.2036
            9   C1b C    16.5988  -12.8973
            10  N1c N    17.8094  -12.1964
            11  C1b C    19.0200  -12.8903
            12  C1a C    20.2306  -12.1895
            13  O5a O    15.3851  -10.8017
            14  C1b C    17.8063  -10.7946
            15  C1a C    19.0186  -10.0911
            16  C1a C    14.1868  -10.1088
            17  C7a C    11.7644  -14.3133
            18  O6a O    10.5512  -15.0157
            19  O7a O    12.9792  -15.0127
            20  C1a C    12.9809  -16.4144
            21  X   Cl   23.9190  -12.7558
BOND        20
            1     9  10 1
            2     3   4 2
            3    10  11 1
            4     4   5 1
            5    11  12 1
            6     5   6 2
            7     8  13 2
            8     6   1 1
            9    10  14 1
            10   14  15 1
            11    4   7 1
            12    5  16 1
            13    3  17 1
            14    7   8 1
            15   17  18 2
            16    1   2 2
            17   17  19 1
            18    8   9 1
            19   19  20 1
            20    2   3 1
///
ENTRY       D01879                      Drug
NAME        Eptazocine hydrobromide (JAN);
            Sedapain (TN)
FORMULA     C15H21NO. HBr
EXACT_MASS  311.0885
MOL_WEIGHT  312.2453
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
             DG01586  Opioid receptor antagonist
REMARK      Therapeutic category: 1149
            Chemical structure group: DG01340
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Benzomorphan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 72150-17-5
            PubChem: 7848941
            ChEBI: 31553
            LigandBox: D01879
            NIKKAJI: J358.594H
ATOM        18
            1   X   Br   23.8750  -20.2320
            2   C1z C    19.9500  -23.3100
            3   C8y C    19.9500  -21.9800
            4   C1x C    21.2100  -24.0100
            5   C1a C    18.8300  -23.9400
            6   C1x C    21.2100  -22.6800
            7   C8x C    18.8300  -21.3500
            8   C8y C    21.2100  -21.3500
            9   C1y C    22.3300  -23.3100
            10  C8y C    18.8300  -20.0200
            11  C1x C    22.3300  -22.0500
            12  C8x C    21.2100  -20.0200
            13  C8x C    20.0200  -19.3200
            14  O1a O    17.7100  -19.3200
            15  C1x C    23.5545  -23.9887
            16  N1y N    24.9545  -23.9887
            17  C1x C    24.9545  -22.6587
            18  C1a C    25.9373  -24.9718
BOND        19
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 2
            11   10  13 2
            12   10  14 1
            13    9  11 1
            14   12  13 1
            15    9  15 1 #Up
            16   15  16 1
            17   16  17 1
            18   17   6 1
            19   16  18 1
///
ENTRY       D01880                      Drug
NAME        Metrizoate sodium (USAN);
            Sodium metrizoate (JAN/INN)
FORMULA     C12H10I3N2O4. Na
EXACT_MASS  649.7672
MOL_WEIGHT  649.922
REMARK      ATC code: V08AA02
            Chemical structure group: DG01173
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 7225-61-8
            PubChem: 7848942
            ChEBI: 31730
            LigandBox: D01880
            NIKKAJI: J3.422C
ATOM        22
            1   C8y C    16.0425  -12.9150
            2   C8y C    16.0425  -14.3151
            3   C8y C    17.2579  -15.0151
            4   C8y C    18.4662  -14.3151
            5   C8y C    18.4662  -12.9150
            6   C8y C    17.2579  -12.2150
            7   X   I    19.6791  -12.2158
            8   X   I    14.8302  -12.2143
            9   X   I    17.2596  -16.4152
            10  C6a C    17.2596  -10.8149
            11  O6a O    18.4730  -10.1164 #-
            12  O6a O    16.0479  -10.1133
            13  N1b N    19.6791  -15.0143
            14  C5a C    20.8912  -14.3132
            15  C1a C    22.1043  -15.0124
            16  O5a O    20.8902  -12.9131
            17  N1c N    14.8302  -15.0158
            18  C5a C    13.6173  -14.3163
            19  C1a C    14.8309  -16.4159
            20  O5a O    13.6167  -12.9162
            21  C1a C    12.4053  -15.0170
            22  Z   Na   20.8155  -10.0795 #+
BOND        21
            1     3   4 2
            2    10  11 1
            3     4   5 1
            4    10  12 2
            5     5   6 2
            6     4  13 1
            7     6   1 1
            8    13  14 1
            9    14  15 1
            10    5   7 1
            11   14  16 2
            12    2  17 1
            13    1   8 1
            14   17  18 1
            15    1   2 2
            16   17  19 1
            17    3   9 1
            18   18  20 2
            19    2   3 1
            20   18  21 1
            21    6  10 1
///
ENTRY       D01881                      Drug
NAME        Astromicin sulfate (JAN/USAN);
            Fortimicin (TN)
FORMULA     C17H35N5O6. 2H2SO4
EXACT_MASS  601.1935
MOL_WEIGHT  601.6467
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Chemical structure group: DG01200
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 72275-67-3
            PubChem: 7848943
            ChEBI: 31242
            LigandBox: D01881
            NIKKAJI: J364.884B
ATOM        38
            1   S4a S    26.1859  -16.5372
            2   O1d O    27.5804  -16.5372
            3   O1d O    24.7913  -16.5372
            4   O1d O    26.1788  -17.9317
            5   O1d O    26.1788  -15.1426
            6   C1x C     7.7700  -16.2400
            7   C1x C     7.7700  -17.6400
            8   C1y C     8.9600  -18.2700
            9   C1y C    10.0800  -17.6400
            10  O2x O    10.0800  -16.2400
            11  C1y C     8.9600  -15.5400
            12  C1c C     8.9600  -14.2100
            13  N1a N     8.9600  -19.7400
            14  O2a O    11.6900  -18.2700
            15  N1a N    10.0800  -13.5100
            16  C1a C     7.7700  -13.5100
            17  C1y C    13.4400  -17.6400
            18  C1y C    14.6300  -18.2700
            19  C1y C    15.8900  -17.6400
            20  C1y C    15.8900  -16.2400
            21  C1y C    14.6300  -15.5400
            22  C1y C    13.4400  -16.2400
            23  N1a N    12.2500  -15.5400
            24  N1c N    17.0100  -18.2700
            25  O1a O    14.6300  -19.7400
            26  O2a O    17.0100  -15.5400
            27  O1a O    14.6300  -14.2100
            28  C1a C    17.0100  -19.7400
            29  C5a C    18.2000  -17.6400
            30  C1b C    19.3900  -18.2700
            31  O5a O    18.2000  -16.2400
            32  N1a N    20.6500  -17.6400
            33  C1a C    17.0100  -14.2100
            34  S4a S    26.1859  -16.5372
            35  O1d O    27.5804  -16.5372
            36  O1d O    24.7913  -16.5372
            37  O1d O    26.1788  -17.9317
            38  O1d O    26.1788  -15.1426
BOND        37
            1    22  23 1 #Up
            2     6   7 1
            3    19  24 1 #Up
            4     9  14 1 #Down
            5    18  25 1 #Up
            6     7   8 1
            7    20  26 1 #Down
            8    12  15 1 #Down
            9    21  27 1 #Down
            10    8   9 1
            11   24  28 1
            12   12  16 1
            13   24  29 1
            14    9  10 1
            15   29  30 1
            16   17  14 1 #Down
            17   29  31 2
            18   10  11 1
            19   30  32 1
            20   11   6 1
            21   26  33 1
            22   11  12 1
            23   17  18 1
            24   18  19 1
            25   19  20 1
            26   20  21 1
            27   21  22 1
            28   22  17 1
            29    8  13 1 #Down
            30    1   2 1
            31    1   3 1
            32    1   4 2
            33    1   5 2
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37   34  38 2
BRACKET     1    23.5900  -18.8300   23.5900  -14.2100
            1    28.5600  -14.2100   28.5600  -18.8300
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   35  36  37  38  39
///
ENTRY       D01882                      Drug
NAME        Hepronicate (JAN/INN);
            Megrin (TN)
FORMULA     C28H31N3O6
EXACT_MASS  505.2213
MOL_WEIGHT  505.5622
REMARK      Therapeutic category: 2172
            Product: D01882<JP>
EFFICACY    Vasodilator
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 7237-81-2
            PubChem: 7848944
            ChEBI: 31668
            LigandBox: D01882
            NIKKAJI: J3.424J
ATOM        37
            1   C8x C    24.0100  -15.2600
            2   N5x N    24.0100  -16.6600
            3   C8x C    25.2700  -17.3600
            4   C8y C    26.4600  -16.6600
            5   C8x C    26.4600  -15.2600
            6   C8x C    25.2700  -14.5600
            7   C7a C    27.7200  -17.3600
            8   O7a O    28.9100  -16.6600
            9   C1b C    30.1700  -17.3600
            10  C1d C    31.3600  -16.6600
            11  O6a O    27.7200  -18.7600
            12  C1b C    32.5500  -17.3600
            13  C1b C    31.3600  -15.2600
            14  C1b C    31.3600  -18.0600
            15  O7a O    33.7400  -16.6600
            16  C7a C    35.0000  -17.3600
            17  O7a O    32.5500  -14.5600
            18  C1b C    32.5500  -18.7600
            19  C1b C    32.5500  -20.1600
            20  C8y C    36.1900  -16.6600
            21  O6a O    35.0000  -18.7600
            22  C8x C    37.3800  -17.3600
            23  N5x N    38.5700  -16.6600
            24  C8x C    38.5700  -15.1900
            25  C8x C    37.3800  -14.5600
            26  C8x C    36.1900  -15.2600
            27  C7a C    32.5500  -13.1600
            28  C8y C    33.8100  -12.4600
            29  O6a O    31.3600  -12.3900
            30  C8x C    35.0000  -13.0900
            31  N5x N    36.1900  -12.3900
            32  C8x C    36.1900  -10.9900
            33  C8x C    35.0000  -10.3600
            34  C8x C    33.8100  -11.0600
            35  C1b C    33.8100  -20.8600
            36  C1b C    35.0000  -20.1600
            37  C1a C    36.2600  -20.8600
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12   10  12 1
            13   10  13 1
            14   10  14 1
            15   12  15 1
            16   15  16 1
            17   13  17 1
            18   14  18 1
            19   18  19 1
            20   16  20 1
            21   16  21 2
            22   20  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   20  26 1
            28   17  27 1
            29   27  28 1
            30   27  29 2
            31   28  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   28  34 1
            37   19  35 1
            38   35  36 1
            39   36  37 1
///
ENTRY       D01883                      Drug
NAME        Aniracetam (JAN/USAN/INN)
FORMULA     C12H13NO3
EXACT_MASS  219.0895
MOL_WEIGHT  219.2365
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
REMARK      Same as: C13355
            ATC code: N06BX11
EFFICACY    Nootropic
COMMENT     Mental performance enhancer
DBLINKS     CAS: 72432-10-1
            PubChem: 7848945
            ChEBI: 47943
            PDB-CCD: 4MP
            LigandBox: D01883
            NIKKAJI: J18.602C
ATOM        16
            1   C8x C    20.9300  -16.1700
            2   C8y C    20.9300  -17.5700
            3   C8x C    19.7400  -18.2700
            4   C8x C    18.5500  -17.5700
            5   C8y C    18.5500  -16.1700
            6   C8x C    19.7400  -15.4700
            7   O2a O    22.1900  -18.2700
            8   C1a C    23.3800  -17.5700
            9   C5a C    17.3600  -15.4700
            10  O5a O    17.3600  -14.0700
            11  N1y N    16.1700  -16.1700
            12  C1x C    15.7632  -17.5096
            13  C5x C    14.9524  -15.3613
            14  C1x C    13.8232  -16.1889
            15  C1x C    14.3016  -17.5047
            16  O5x O    15.0101  -13.9463
BOND        17
            1     7   8 1
            2     2   3 1
            3     5   9 1
            4     3   4 2
            5     4   5 1
            6     9  10 2
            7     5   6 2
            8     6   1 1
            9     2   7 1
            10    1   2 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   12  15 1
            17   13  16 2
///
ENTRY       D01884                      Drug
NAME        Tyropanoate sodium (USAN);
            Sodium tyropanoate (JAN/INN);
            Bilopaque (TN)
FORMULA     C15H17I3NO3. Na
EXACT_MASS  662.824
MOL_WEIGHT  663.0036
REMARK      ATC code: V08AC09
EFFICACY    Diagnostic aid (radiopaque medium, cholecystographic)
INTERACTION  
DBLINKS     CAS: 7246-21-1
            PubChem: 7848946
            ChEBI: 32273
            LigandBox: D01884
            NIKKAJI: J8.916H
ATOM        23
            1   Z   Na   16.3193  -13.0069 #+
            2   N1b N    23.3595  -20.0698
            3   C5a C    24.5752  -19.3706
            4   C1b C    25.7922  -20.0679
            5   O5a O    24.5742  -17.9673
            6   C1b C    27.0079  -19.3689
            7   C1a C    28.2177  -20.0661
            8   C8y C    22.2216  -19.3694
            9   C8y C    20.9900  -17.2333
            10  C8y C    22.1864  -17.9687
            11  C8y C    19.7587  -17.9103
            12  C1b C    20.9783  -15.8326
            13  X   I    23.4179  -17.2859
            14  C8x C    19.7237  -19.3110
            15  X   I    18.5564  -17.1692
            16  C1c C    19.8813  -15.1031
            17  C8y C    20.9201  -20.0348
            18  C6a C    19.8753  -13.7083
            19  X   I    20.9201  -21.4354
            20  O6a O    21.1068  -13.0254
            21  O6a O    18.6788  -12.9612 #-
            22  C1b C    18.6064  -15.7676
            23  C1a C    17.4169  -15.0361
BOND        22
            1     2   8 1
            2     3   5 2
            3     2   3 1
            4     4   6 1
            5     9  10 2
            6     9  11 1
            7     9  12 1
            8    10   8 1
            9    10  13 1
            10   11  14 2
            11   11  15 1
            12   12  16 1
            13    8  17 2
            14   16  18 1
            15   17  19 1
            16   18  20 2
            17   18  21 1
            18   14  17 1
            19    6   7 1
            20   16  22 1
            21    3   4 1
            22   22  23 1
///
ENTRY       D01885                      Drug
NAME        Pirarubicin (JP18/INN);
            Therarubicin (TN)
FORMULA     C32H37NO12
EXACT_MASS  627.2316
MOL_WEIGHT  627.6357
SOURCE      Streptomyces peucetius [TAX:1950]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01DB08
            Chemical structure group: DG00702
            Product (DG00702): D08386<JP>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Anthracyclines (semisynthetic)
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 72496-41-4
            PubChem: 7848947
            ChEBI: 32011
            LigandBox: D01885
            NIKKAJI: J22.798F
ATOM        45
            1   C1y C    45.7100  -16.0300
            2   O2x O    46.9281  -16.7201
            3   C1x C    48.1348  -16.0103
            4   C1x C    48.1934  -14.6103
            5   C1x C    46.9053  -13.9202
            6   C1x C    45.6986  -14.6300
            7   C8x C    31.2200  -10.4300
            8   C8x C    31.2200  -11.8300
            9   C8y C    32.4100  -12.5300
            10  C8y C    33.6700  -11.8300
            11  C8y C    33.6700  -10.4300
            12  C8x C    32.4100   -9.7300
            13  C5x C    34.8600  -12.5300
            14  C8y C    36.0500  -11.8300
            15  C8y C    36.0500  -10.4300
            16  C5x C    34.8600   -9.7300
            17  C8y C    37.3100  -12.5300
            18  C8y C    38.5000  -11.8300
            19  C8y C    38.5000  -10.4300
            20  C8y C    37.3100   -9.7300
            21  C1y C    39.6900  -12.5300
            22  C1x C    40.9500  -11.8300
            23  C1z C    40.9500  -10.4300
            24  C1x C    39.6900   -9.7300
            25  O2a O    32.4100  -13.9300
            26  C1a C    31.2200  -14.6300
            27  O5x O    34.8600  -13.9300
            28  O5x O    34.8600   -8.3300
            29  O1a O    37.3100   -8.3300
            30  O1a O    37.3100  -13.9300
            31  O2a O    39.6900  -13.9300
            32  C1y C    40.8800  -14.6300
            33  C5a C    42.1400   -9.7300
            34  C1b C    43.3300  -10.4300
            35  O1a O    44.5200   -9.7300
            36  O5a O    42.1400   -8.3300
            37  O1a O    42.1400  -11.1300
            38  C1x C    40.8800  -16.0300
            39  C1y C    42.1400  -16.7300
            40  C1y C    43.3300  -16.0300
            41  C1y C    43.3300  -14.6300
            42  O2x O    42.1400  -13.9300
            43  N1a N    42.1400  -18.1300
            44  C1a C    44.5200  -13.9300
            45  O2a O    44.5200  -16.7300
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28    9  25 1
            29   25  26 1
            30   13  27 2
            31   16  28 2
            32   20  29 1
            33   17  30 1
            34   32  31 1 #Down
            35   21  31 1 #Down
            36   23  33 1 #Up
            37   33  34 1
            38   34  35 1
            39   33  36 2
            40   23  37 1 #Down
            41   32  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   32  42 1
            47   39  43 1 #Up
            48   41  44 1 #Up
            49   40  45 1 #Up
            50    1  45 1 #Up
///
ENTRY       D01886                      Drug
NAME        Hydrocortisone probutate (USAN);
            Hydrocortisone butyrate propionate (JAN);
            Hydrocortisone buteprate;
            Pandel (TN)
FORMULA     C28H40O7
EXACT_MASS  488.2774
MOL_WEIGHT  488.613
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C13358
            Therapeutic category: 2646
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07AB11 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 72590-77-3
            PubChem: 7848948
            ChEBI: 31675
            LigandBox: D01886
            NIKKAJI: J68.592E
ATOM        35
            1   C1y C    13.5800  -11.5500
            2   C1y C    12.3900  -12.2500
            3   C1z C    13.5800  -10.2200
            4   C1x C    15.8900  -11.5500
            5   C1y C    11.2000  -11.5500
            6   C1x C    12.3900  -13.5800
            7   C1z C    14.7700   -9.5200
            8   C1x C    12.3900   -9.5200
            9   C1a C    13.5800   -8.8200
            10  C1x C    15.8900  -10.2200
            11  C1z C    10.0100  -12.2500
            12  C1y C    11.2000  -10.2200
            13  C1x C    11.2000  -14.2800
            14  C5a C    14.7700   -8.1200
            15  C2y C    10.0100  -13.5800
            16  C1x C     8.8200  -11.5500
            17  C1a C    10.0100  -10.8500
            18  O1a O    10.0100   -9.5200
            19  O5a O    13.5800   -7.4200
            20  C2x C     8.8200  -14.2800
            21  C1x C     7.6300  -12.2500
            22  C5x C     7.6300  -13.5800
            23  O5x O     6.4400  -14.2800
            24  C1b C    15.9600   -7.4200
            25  O7a O    17.1500   -8.1200
            26  C7a C    18.3400   -7.4200
            27  C1b C    19.5300   -8.1200
            28  C1a C    20.7200   -7.4200
            29  O6a O    18.3400   -6.0200
            30  O7a O    15.9600   -8.8200
            31  C7a C    17.1500   -9.5200
            32  C1b C    18.4100   -8.8900
            33  C1b C    19.6000   -9.5900
            34  C1a C    20.8600   -8.9600
            35  O6a O    17.1500  -10.9200
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 2
            19   15  20 2
            20   16  21 1
            21   20  22 1
            22   22  23 2
            23    7  10 1
            24    8  12 1
            25   13  15 1
            26   21  22 1
            27   14  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   26  29 2
            33    7  30 1 #Down
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   31  35 2
///
ENTRY       D01887                      Drug
NAME        Bunazosin hydrochloride (JP18);
            Detantol (TN)
FORMULA     C19H27N5O3. HCl
EXACT_MASS  409.1881
MOL_WEIGHT  409.9103
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319 2149
            Chemical structure group: DG01316
            Product (DG01316): D01887<JP>
EFFICACY    Antiglaucoma, Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 52712-76-2
            PubChem: 7848949
            ChEBI: 31320
            LigandBox: D01887
            NIKKAJI: J245.465C
ATOM        28
            1   C8y C    27.9136  -16.0282
            2   C8y C    27.9136  -17.4318
            3   C8x C    26.6951  -18.1336
            4   C8x C    26.6951  -15.3264
            5   C8y C    25.4837  -16.0282
            6   C8y C    25.4897  -17.4318
            7   C8y C    24.2771  -18.1387
            8   N5x N    23.0586  -17.4421
            9   C8y C    23.0527  -16.0386
            10  N5x N    24.2652  -15.3315
            11  N1y N    21.8342  -15.3419
            12  C1x C    21.8344  -13.9492
            13  C1x C    20.8946  -12.9945
            14  C1x C    20.6712  -16.1391
            15  N1y N    19.5086  -13.2011
            16  C1x C    19.3269  -15.7273
            17  C1x C    18.8144  -14.4187
            18  C5a C    18.8185  -11.9875
            19  C1b C    17.4219  -11.9875
            20  C1b C    16.7272  -10.7753
            21  C1a C    15.3308  -10.7753
            22  O5a O    19.5243  -10.7743
            23  O2a O    29.1288  -15.3257
            24  C1a C    30.3446  -16.0268
            25  O2a O    29.1288  -18.1341
            26  C1a C    30.3446  -17.4330
            27  N1a N    24.2831  -19.5423
            28  X   Cl   17.6363  -18.0733
BOND        29
            1    12  13 1
            2     1   2 2
            3    11  14 1
            4     2   3 1
            5    13  15 1
            6     3   6 2
            7    14  16 1
            8     5   4 2
            9    15  17 1
            10   16  17 1
            11    5   6 1
            12   15  18 1
            13    6   7 1
            14   18  19 1
            15    7   8 2
            16   19  20 1
            17    8   9 1
            18   20  21 1
            19    9  10 2
            20   18  22 2
            21   10   5 1
            22    1  23 1
            23    4   1 1
            24   23  24 1
            25    9  11 1
            26    2  25 1
            27   25  26 1
            28   11  12 1
            29    7  27 1
///
ENTRY       D01888                      Drug
NAME        Safrazine hydrochloride (JAN)
FORMULA     C11H16N2O2. HCl
EXACT_MASS  244.0979
MOL_WEIGHT  244.7179
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 7296-30-2
            PubChem: 7848950
            ChEBI: 32113
            LigandBox: D01888
ATOM        16
            1   C8y C    20.9810  -17.4331
            2   C8y C    20.9810  -18.8322
            3   C8x C    22.1994  -16.7335
            4   O2x O    19.6460  -16.9959
            5   C8x C    22.1994  -19.5377
            6   O2x O    19.6401  -19.2694
            7   C8y C    23.4061  -17.4331
            8   C1x C    18.8241  -18.1326
            9   C8x C    23.4061  -18.8322
            10  C1b C    24.6129  -16.7335
            11  C1b C    25.8256  -17.4331
            12  C1c C    27.0381  -16.7335
            13  N1b N    28.2457  -17.4312
            14  N1a N    29.4538  -16.7343
            15  C1a C    27.0384  -15.3386
            16  X   Cl   31.4718  -19.2008
BOND        16
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     7  10 1
            8    10  11 1
            9    11  12 1
            10    6   8 1
            11    7   9 2
            12   12  13 1
            13    1   2 1
            14   13  14 1
            15   12  15 1
            16    1   3 2
///
ENTRY       D01889                      Drug
NAME        Imiprothrin (JAN)
FORMULA     C17H22N2O4
EXACT_MASS  318.158
MOL_WEIGHT  318.3676
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 72963-72-5
            PubChem: 7848951
            ChEBI: 39389
            LigandBox: D01889
ATOM        23
            1   N1y N    19.5300  -18.8300
            2   C5x C    19.8800  -20.1600
            3   N1y N    21.2800  -20.1600
            4   C1x C    21.7700  -18.9000
            5   C5x C    20.7200  -18.0600
            6   C1b C    18.2700  -18.1300
            7   O5x O    18.9700  -21.2100
            8   O5x O    20.7200  -16.5900
            9   C1b C    22.5400  -20.8600
            10  C3b C    23.8000  -20.2300
            11  O7a O    17.0800  -18.8300
            12  C7a C    15.9600  -18.1300
            13  C3a C    24.9900  -19.5300
            14  O6a O    15.9600  -16.6600
            15  C1y C    14.7700  -18.8300
            16  C1y C    13.3700  -18.8300
            17  C1z C    14.0700  -17.6400
            18  C1a C    13.3700  -16.3800
            19  C1a C    14.7700  -16.3800
            20  C2b C    12.1800  -18.1300
            21  C2c C    10.9900  -18.8300
            22  C1a C     9.8000  -18.1300
            23  C1a C    10.9900  -20.2300
BOND        24
            1     3   9 1
            2     5   1 1
            3     9  10 1
            4     1   2 1
            5     6  11 1
            6    11  12 1
            7    10  13 3
            8    12  14 2
            9     6   1 1
            10    2   3 1
            11    2   7 2
            12    3   4 1
            13    5   8 2
            14    4   5 1
            15   12  15 1
            16   15  17 1
            17   17  16 1
            18   15  16 1
            19   17  18 1
            20   17  19 1
            21   20  16 1
            22   20  21 2
            23   21  22 1
            24   21  23 1
///
ENTRY       D01890                      Drug
NAME        Repirinast (JAN/USAN/INN);
            Romet (TN)
FORMULA     C20H21NO5
EXACT_MASS  355.142
MOL_WEIGHT  355.3844
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
EFFICACY    Antiallergic, Antiasthmatic, Mediator release inhibitor
DBLINKS     CAS: 73080-51-0
            PubChem: 7848952
            ChEBI: 32092
            LigandBox: D01890
            NIKKAJI: J22.795A
ATOM        26
            1   C8y C    18.1210  -22.4562
            2   C8x C    19.3316  -21.7548
            3   C8y C    19.3316  -20.3520
            4   O2x O    18.1210  -19.6506
            5   C8y C    16.9032  -21.7548
            6   C8y C    16.9032  -20.3520
            7   N4x N    14.4735  -21.7548
            8   C8y C    15.6885  -22.4562
            9   C8y C    14.4735  -20.3520
            10  C8y C    15.6905  -19.6542
            11  C8x C    15.6478  -18.2514
            12  C8x C    14.4817  -17.5465
            13  C8y C    13.2649  -18.2443
            14  C8y C    13.2607  -19.6471
            15  O5x O    15.6885  -23.8591
            16  O5x O    18.1228  -23.8591
            17  C1a C    12.0439  -20.3449
            18  C1a C    12.0521  -17.5393
            19  C7a C    20.5376  -19.6578
            20  O7a O    21.7491  -20.3592
            21  C1b C    22.9607  -19.6647
            22  C1b C    24.1722  -20.3661
            23  C1c C    25.3837  -19.6719
            24  C1a C    26.5951  -20.3733
            25  O6a O    20.5393  -18.2550
            26  C1a C    25.3867  -18.2691
BOND        28
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   9 1
            6     5   6 2
            7     8  15 2
            8     6  10 1
            9     1  16 2
            10    9   7 1
            11   14  17 1
            12    7   8 1
            13   13  18 1
            14    8   5 1
            15    3  19 1
            16    3   4 1
            17   19  20 1
            18    4   6 1
            19   20  21 1
            20   21  22 1
            21    5   1 1
            22   22  23 1
            23    1   2 1
            24   23  24 1
            25    2   3 2
            26   19  25 2
            27    9  10 2
            28   23  26 1
///
ENTRY       D01891                      Drug
NAME        Enprostil (JAN/USAN/INN);
            Camleed (TN)
FORMULA     C23H28O6
EXACT_MASS  400.1886
MOL_WEIGHT  400.4648
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01959  Prostaglandin E2 derivative
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      ATC code: A02BB02
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Prostaglandin receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
            PTGER3 [HSA:5733] [KO:K04260]
INTERACTION  
DBLINKS     CAS: 73121-56-9
            PubChem: 7848953
            ChEBI: 31538
            LigandBox: D01891
            NIKKAJI: J32.841C
ATOM        29
            1   C1y C    24.2658  -14.2131
            2   C1y C    24.2599  -15.6263
            3   C5x C    22.9226  -13.7809
            4   C1b C    25.4805  -13.5063
            5   C1y C    22.9400  -16.0585
            6   C2b C    25.4805  -16.3214
            7   C1x C    22.0991  -14.9255
            8   O5x O    22.4846  -12.4493
            9   C2b C    26.6953  -14.2131
            10  O1a O    22.5195  -17.3960
            11  C2b C    26.6953  -15.6263
            12  C1c C    27.9159  -16.3214
            13  C1b C    29.1306  -15.6263
            14  O1a O    27.9159  -17.7288
            15  O2a O    30.3453  -16.3214
            16  C8y C    30.3507  -17.7186
            17  C8x C    31.5617  -18.4098
            18  C8x C    31.5671  -19.8071
            19  C8x C    30.3597  -20.5103
            20  C8x C    29.1469  -19.8164
            21  C8x C    29.1416  -18.4191
            22  C0  C    28.0911  -14.2141
            23  C2b C    29.4883  -14.2141
            24  C1b C    30.6950  -13.5224
            25  C1b C    31.9018  -14.2211
            26  C7a C    33.1084  -13.5296
            27  O7a O    34.3151  -14.2282
            28  O6a O    33.1114  -12.1324
            29  C1a C    35.5261  -13.5311
BOND        30
            1    13  15 1
            2     5   7 1
            3    15  16 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1 #Up
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    3   7 1
            16    9  22 2
            17    3   8 2
            18   22  23 2
            19    4   9 1
            20   23  24 1
            21    5  10 1 #Down
            22   24  25 1
            23    6  11 2
            24   25  26 1
            25   11  12 1
            26   26  27 1
            27   12  13 1
            28   26  28 2
            29   12  14 1 #Down
            30   27  29 1
///
ENTRY       D01892                      Drug
NAME        Icosapent ethyl (USAN);
            Ethyl icosapentate (JP18);
            Epadel S (TN);
            Vascepa (TN)
FORMULA     C22H34O2
EXACT_MASS  330.2559
MOL_WEIGHT  330.5042
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
REMARK      Same as: C16184
            Therapeutic category: 2189 3399
            Product: D01892<JP/US>
            Product (mixture): D05255<JP/US>
EFFICACY    Antihyperlipidemic, Platelet aggregation inhibitor
  DISEASE   Hypertriglyceridemia [DS:H01637]
COMMENT     Treatment of hypertriglyceridemia
INTERACTION  
DBLINKS     CAS: 86227-47-6
            PubChem: 7848954
            ChEBI: 31570 84883
            LigandBox: D01892
            NIKKAJI: J391.913G
ATOM        24
            1   C1b C     6.3000  -18.8300
            2   O7a O     7.4900  -19.5300
            3   C1a C     5.1100  -19.5300
            4   C7a C     8.6800  -18.8300
            5   C1b C     9.8700  -19.5300
            6   O6a O     8.6800  -17.4300
            7   C1b C    11.0600  -18.8300
            8   C1b C    12.2500  -19.5300
            9   C2b C    13.4400  -18.8300
            10  C2b C    14.8400  -18.8300
            11  C1b C    16.0300  -19.5300
            12  C2b C    17.2200  -18.8300
            13  C2b C    18.6200  -18.8300
            14  C1b C    19.8100  -19.5300
            15  C2b C    21.0000  -18.8300
            16  C2b C    22.4000  -18.8300
            17  C1b C    23.5900  -19.5300
            18  C2b C    24.7800  -18.8300
            19  C2b C    26.1800  -18.8300
            20  C1b C    27.3700  -19.5300
            21  C2b C    28.5600  -18.8300
            22  C2b C    29.9600  -18.8300
            23  C1b C    31.1500  -19.5300
            24  C1a C    32.3400  -18.8300
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1
///
ENTRY       D01893                      Drug
NAME        Iopromide (JAN/USP/INN);
            Proscope (TN);
            Ultravist (TN)
FORMULA     C18H24I3N3O8
EXACT_MASS  790.8697
MOL_WEIGHT  791.1119
REMARK      Therapeutic category: 7219
            ATC code: V08AB05
            Product: D01893<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 73334-07-3
            PubChem: 7848955
            ChEBI: 63578
            LigandBox: D01893
            NIKKAJI: J11.916D
ATOM        32
            1   C8y C    19.5168  -17.0259
            2   C8y C    19.5168  -18.4282
            3   C8y C    20.7341  -19.1293
            4   C8y C    21.9444  -18.4282
            5   C8y C    21.9444  -17.0259
            6   C8y C    20.7341  -16.3248
            7   C5a C    20.7358  -14.9226
            8   X   I    20.7358  -20.5316
            9   X   I    18.3027  -16.3243
            10  N1b N    23.1500  -19.1223
            11  C5a C    24.3609  -18.4212
            12  C1b C    25.5720  -19.1152
            13  O2a O    26.7830  -18.4141
            14  C1a C    27.9940  -19.1081
            15  O5a O    24.3345  -17.0189
            16  C5a C    18.3057  -19.1293
            17  N1c N    17.0947  -18.4353
            18  C1b C    15.8837  -19.1365
            19  C1c C    14.6727  -18.4425
            20  C1b C    13.4616  -19.1436
            21  O1a O    12.2506  -18.4494
            22  C1a C    17.0916  -17.0330
            23  O1a O    14.6696  -17.0402
            24  O5a O    18.3088  -20.5316
            25  N1b N    21.9461  -14.2286
            26  O5a O    19.5229  -14.2191
            27  C1b C    23.1593  -14.9314
            28  X   I    23.1575  -16.3336
            29  C1c C    24.3747  -14.2320
            30  C1b C    25.5881  -14.9350
            31  O1a O    26.8034  -14.2356
            32  O1a O    24.3767  -12.8297
BOND        32
            1     1   2 2
            2     2  16 1
            3     3   8 1
            4    16  17 1
            5     5  28 1
            6    17  18 1
            7     2   3 1
            8    18  19 1
            9     1   9 1
            10   19  20 1
            11    3   4 2
            12   20  21 1
            13    4  10 1
            14   17  22 1
            15    4   5 1
            16   19  23 1
            17   10  11 1
            18   16  24 2
            19    5   6 2
            20    7  25 1
            21   11  12 1
            22    7  26 2
            23    6   1 1
            24   25  27 1
            25   12  13 1
            26   27  29 1
            27   13  14 1
            28   29  30 1
            29    6   7 1
            30   30  31 1
            31   11  15 2
            32   29  32 1
///
ENTRY       D01894                      Drug
NAME        Rescimetol (JAN/INN)
FORMULA     C33H38N2O8
EXACT_MASS  590.2628
MOL_WEIGHT  590.6634
EFFICACY    Antihypertensive
DBLINKS     CAS: 73573-42-9
            PubChem: 7848956
            ChEBI: 32093
            LigandBox: D01894
            NIKKAJI: J12.664K
ATOM        43
            1   C8y C    27.2469  -15.3886
            2   C1y C    28.6436  -15.3886
            3   N1y N    29.3419  -14.1792
            4   C1x C    28.6436  -12.9695
            5   C1x C    27.2469  -12.9695
            6   C8y C    26.5486  -14.1792
            7   C1x C    29.3419  -16.5981
            8   C1y C    30.7386  -16.5981
            9   C1y C    31.4370  -15.3886
            10  C1x C    30.7386  -14.1792
            11  C1y C    31.4370  -17.8078
            12  C1y C    32.8336  -17.8078
            13  C1y C    33.5319  -16.5981
            14  C1x C    32.8336  -15.3886
            15  C8y C    25.0428  -14.4694
            16  C8y C    25.0364  -15.8585
            17  N4x N    26.3123  -16.4266
            18  C8x C    23.8365  -13.7656
            19  C8x C    22.6237  -14.4585
            20  C8y C    22.6174  -15.8474
            21  C8x C    23.8238  -16.5513
            22  O2a O    21.4077  -16.5387
            23  C1a C    20.1670  -15.8153
            24  C7a C    30.7276  -19.0359
            25  O7a O    34.9284  -16.5981
            26  O2a O    33.5429  -19.0359
            27  O6a O    29.3420  -19.0356
            28  O7a O    31.4216  -20.2383
            29  C1a C    30.7402  -21.4176
            30  C1a C    34.9395  -19.0359
            31  C7a C    35.6365  -15.3719
            32  C2b C    37.0235  -15.3721
            33  O6a O    34.9431  -14.1709
            34  C2b C    37.7288  -16.5940
            35  C8y C    39.1255  -16.5942
            36  C8x C    39.8229  -17.8025
            37  C8y C    41.2226  -17.8026
            38  C8y C    41.9225  -16.5905
            39  C8x C    41.2253  -15.3824
            40  C8x C    39.8256  -15.3822
            41  O1a O    43.3222  -16.5907
            42  O2a O    41.9125  -18.9977
            43  C1a C    43.3244  -18.9980
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   15  16 1
            19   16  17 1
            20    1  17 1
            21   15  18 2
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   16  21 2
            26   20  22 1
            27   22  23 1
            28   11  24 1 #Up
            29   13  25 1 #Up
            30   12  26 1 #Down
            31   24  27 2
            32   24  28 1
            33   28  29 1
            34   26  30 1
            35   25  31 1
            36   31  32 1
            37   31  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   38  41 1
            47   37  42 1
            48   42  43 1
///
ENTRY       D01895                      Drug
NAME        Tripamide (JAN/USAN/INN);
            Normonal (TN)
FORMULA     C16H20ClN3O3S
EXACT_MASS  369.0914
MOL_WEIGHT  369.8663
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      Therapeutic category: 2149
            Product: D01895<JP>
EFFICACY    Antihypertensive, Na+Cl- symport inhibitor
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 73803-48-2
            PubChem: 7848957
            ChEBI: 32264
            LigandBox: D01895
            NIKKAJI: J3.425H
ATOM        24
            1   C1x C    15.6800  -16.9400
            2   N1y N    16.7300  -16.0300
            3   C1x C    16.1000  -14.7000
            4   N1b N    17.9200  -16.6600
            5   C5a C    19.1100  -15.9600
            6   C8y C    20.3700  -16.6600
            7   O5a O    19.1100  -14.6300
            8   C8x C    21.5600  -15.9600
            9   C8x C    20.3700  -18.0600
            10  C8y C    22.7500  -16.6600
            11  C8x C    21.4900  -18.7600
            12  C8y C    22.7500  -18.0600
            13  S4a S    23.9400  -16.0300
            14  X   Cl   23.8700  -18.7600
            15  O3c O    23.1000  -14.9100
            16  O3c O    24.8500  -17.2900
            17  N1a N    25.2000  -15.3300
            18  C1y C    14.7700  -14.9100
            19  C1y C    14.4900  -16.2400
            20  C1y C    13.1600  -16.7300
            21  C1x C    12.1100  -15.8200
            22  C1x C    12.3900  -14.4900
            23  C1y C    13.7200  -14.0000
            24  C1x C    12.8800  -15.2600
BOND        27
            1     6   9 2
            2     8  10 2
            3     9  11 1
            4    10  12 1
            5    10  13 1
            6    12  14 1
            7    13  15 2
            8    13  16 2
            9    13  17 1
            10    3  18 1
            11   11  12 2
            12    1   2 1
            13    1  19 1
            14    2   3 1
            15    2   4 1
            16    4   5 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  18 1
            23    5   6 1
            24   23  24 1 #Down
            25   20  24 1 #Down
            26    5   7 2
            27    6   8 1
///
ENTRY       D01896                      Drug
NAME        Cilostazol (JP18/USP/INN);
            Pletal (TN)
FORMULA     C20H27N5O2
EXACT_MASS  369.2165
MOL_WEIGHT  369.4607
CLASS       Cardiovascular agent
             DG01507  Phosphodiesterase III inhibitor
            Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3399
            ATC code: B01AC23
            Product: D01896<JP/US>
EFFICACY    Vasodilator, Platelet aggregation inhibitor, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
            TBXA2R [HSA:6915] [KO:K04264]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 73963-72-1
            PubChem: 7848958
            ChEBI: 31401
            LigandBox: D01896
            NIKKAJI: J23.223H
ATOM        27
            1   C1y C    21.6291  -13.6161
            2   C1x C    21.6291  -15.0158
            3   C1x C    20.4140  -15.7157
            4   C1x C    19.2060  -15.0158
            5   C1x C    19.2060  -13.6161
            6   C1x C    20.4140  -12.9162
            7   N4y N    22.8410  -12.9155
            8   C8y C    22.8310  -11.5237
            9   N5x N    24.1537  -11.0795
            10  N5x N    24.9846  -12.2002
            11  N5x N    24.1756  -13.3370
            12  C8y C    13.1531  -11.4954
            13  C8y C    13.1600  -12.9021
            14  N1x N    11.9445  -13.6081
            15  C5x C    10.7217  -12.9144
            16  C1x C    10.7146  -11.5078
            17  C1x C    11.9303  -10.7947
            18  C8y C    15.5755  -11.5086
            19  C8x C    15.5771  -12.9086
            20  C8x C    14.3572  -13.6076
            21  C8x C    14.3592  -10.7940
            22  O5x O     9.5059  -13.6203
            23  O2a O    16.7868  -10.8096
            24  C1b C    17.9956  -11.5095
            25  C1b C    19.2045  -10.8167
            26  C1b C    20.4133  -11.5166
            27  C1b C    21.6222  -10.8239
BOND        30
            1     1   7 1
            2     1   2 1
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    13  14 1
            10   18  19 1
            11   19  20 2
            12   20  13 1
            13   12  21 1
            14   21  18 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  12 1
            19   12  13 2
            20   15  22 2
            21   10  11 2
            22   18  23 1
            23   11   7 1
            24   23  24 1
            25    5   6 1
            26   24  25 1
            27    6   1 1
            28   25  26 1
            29   26  27 1
            30   27   8 1
///
ENTRY       D01897                      Drug
NAME        Rokitamycin (JAN/INN);
            Ricamycin (TN)
FORMULA     C42H69NO15
EXACT_MASS  827.4667
MOL_WEIGHT  827.995
SEQUENCE    0 Mak  1 Mad  2 Mad  3 Mak  4 Mte  5 Etk  6 Mxk  7 Man
  TYPE      PK
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      ATC code: J01FA12
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 74014-51-0
            PubChem: 7848959
            ChEBI: 32103
            LigandBox: D01897
            NIKKAJI: J23.681K
ATOM        58
            1   O7a O    25.9369  -25.6342
            2   C7a C    27.2859  -25.6342
            3   C1y C    28.5011  -20.9120
            4   C1y C    29.6079  -21.5593
            5   O2a O    27.3989  -21.5593
            6   C1y C    28.5011  -19.6406
            7   C1y C    30.7267  -20.9120
            8   N1c N    29.6079  -22.8376
            9   C1y C    26.1580  -22.1956
            10  O2x O    29.6079  -19.0042
            11  C1a C    27.4046  -19.0042
            12  C1y C    30.7267  -19.6406
            13  O1a O    31.8346  -21.5593
            14  C1a C    30.7154  -23.4727
            15  C1a C    28.5068  -23.4727
            16  C1x C    26.1580  -23.4670
            17  O2x O    25.0389  -21.5593
            18  O2a O    32.3987  -17.4593
            19  C1z C    25.0389  -24.1144
            20  C1y C    23.9322  -22.1956
            21  C1y C    29.5461  -14.9226
            22  C1y C    23.9322  -23.4670
            23  C1a C    24.1760  -25.4751
            24  C1a C    22.8358  -21.3493
            25  C1y C    29.5405  -13.6106
            26  C1y C    28.4159  -15.5872
            27  O7a O    22.6958  -24.3944
            28  C1x C    28.3989  -12.9688
            29  C1b C    30.6357  -12.9631
            30  C1y C    28.4215  -16.9671
            31  O2a O    27.4424  -15.0264
            32  C1y C    28.3989  -11.6806
            33  C4a C    31.7492  -13.5938
            34  C1x C    27.2799  -17.5578
            35  C1y C    27.2742  -11.0443
            36  C1a C    29.5000  -11.0388
            37  O4a O    32.8503  -12.9463
            38  C7x C    26.1212  -16.9159
            39  C2x C    26.1732  -11.6806
            40  O1a O    27.2742   -9.7737
            41  O7x O    24.9639  -17.5523
            42  O6a O    26.1212  -15.6379
            43  C2x C    26.1732  -12.9688
            44  C1y C    23.8223  -16.8584
            45  C2x C    24.9962  -13.6106
            46  C1x C    23.8055  -15.5068
            47  C1a C    22.6977  -17.4720
            48  C2x C    24.9559  -14.9056
            49  C1a C    27.4321  -13.8242
            50  C7a C    21.5933  -23.7689
            51  C1b C    20.4967  -24.4163
            52  O6a O    21.5572  -22.5494
            53  O1a O    29.5835  -17.6368
            54  C1b C    19.3877  -23.7903
            55  O6a O    27.9605  -26.8026
            56  C1b C    27.9605  -24.4659
            57  C1a C    29.3096  -24.4659
            58  C1a C    18.2911  -24.4380
BOND        60
            1    19   1 1 #Up
            2    20  24 1 #Down
            3    21  25 1
            4    21  26 1
            5    22  27 1 #Up
            6    25  28 1
            7    25  29 1 #Down
            8    26  30 1
            9    26  31 1 #Down
            10   28  32 1
            11   29  33 1
            12   30  34 1
            13   32  35 1
            14   32  36 1 #Down
            15   33  37 2
            16   34  38 1
            17   35  39 1
            18   35  40 1 #Down
            19   38  41 1
            20   38  42 2
            21   39  43 2
            22   41  44 1
            23   43  45 1
            24   44  46 1
            25   44  47 1 #Down
            26   45  48 2
            27   10  12 1
            28   20  22 1
            29   46  48 1
            30   31  49 1
            31    3   4 1
            32   27  50 1
            33    3   5 1 #Down
            34   50  51 1
            35    3   6 1
            36   50  52 2
            37    4   7 1
            38    4   8 1 #Up
            39    9   5 1 #Up
            40    6  10 1
            41    6  11 1 #Up
            42    7  12 1
            43    7  13 1 #Down
            44    8  14 1
            45   30  53 1 #Down
            46    8  15 1
            47    9  16 1
            48    9  17 1
            49    1   2 1
            50   12  18 1 #Up
            51   16  19 1
            52   17  20 1
            53   51  54 1
            54   21  18 1 #Down
            55    2  55 2
            56   19  22 1
            57    2  56 1
            58   56  57 1
            59   19  23 1 #Down
            60   54  58 1
///
ENTRY       D01898                      Drug
NAME        Haloperidol decanoate (JAN/USP);
            Halomonth (TN)
FORMULA     C31H41ClFNO3
EXACT_MASS  529.2759
MOL_WEIGHT  530.1135
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AD01
            Chemical structure group: DG00885
            Product (DG00885): D00136<JP/US> D01898<JP/US> D08035<US>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Butyrophenone derivative
            Active form of prodrug: Haloperidol [DR:D00136]
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 74050-97-8
            PubChem: 7848960
            ChEBI: 31664
            LigandBox: D01898
            NIKKAJI: J12.121E
ATOM        37
            1   C1b C    16.3100  -17.5700
            2   C1b C    17.5000  -16.8700
            3   C1b C    18.6900  -17.5700
            4   N1y N    19.9500  -16.8700
            5   C1x C    19.9500  -15.4700
            6   C1x C    21.1400  -17.5700
            7   C1x C    21.1400  -14.7700
            8   C1x C    22.3300  -16.8700
            9   C1z C    22.3300  -15.4700
            10  C8y C    23.5900  -14.7700
            11  C8x C    23.5900  -13.4400
            12  C8x C    24.7800  -15.4700
            13  C8x C    24.7800  -12.7400
            14  C8x C    25.9700  -14.8400
            15  C8y C    25.9700  -13.4400
            16  X   Cl   27.1600  -12.7400
            17  C5a C    15.0500  -16.8700
            18  C8y C    13.7900  -17.5700
            19  O5a O    15.0500  -15.4000
            20  C8x C    13.7900  -18.9700
            21  C8x C    12.6000  -19.6700
            22  C8y C    11.3400  -18.9700
            23  C8x C    11.3400  -17.5700
            24  C8x C    12.6000  -16.8700
            25  X   F    10.0800  -19.6700
            26  O7a O    23.5200  -16.1700
            27  C7a C    23.5200  -17.5700
            28  C1b C    24.7100  -18.2700
            29  O6a O    22.2600  -18.2700
            30  C1b C    25.9000  -17.6400
            31  C1b C    27.0900  -18.2700
            32  C1b C    28.2800  -17.6400
            33  C1b C    29.4700  -18.2700
            34  C1b C    30.8000  -17.6400
            35  C1b C    31.9900  -18.2700
            36  C1b C    33.1800  -17.6400
            37  C1a C    34.3700  -18.2700
BOND        39
            1     1  17 1
            2     1   2 1
            3    17  18 1
            4     2   3 1
            5    17  19 2
            6     3   4 1
            7     4   5 1
            8     4   6 1
            9     5   7 1
            10    6   8 1
            11   18  20 1
            12   20  21 2
            13   21  22 1
            14   22  23 2
            15   23  24 1
            16   24  18 2
            17    7   9 1
            18   22  25 1
            19    9  10 1
            20   10  11 1
            21   10  12 2
            22   11  13 2
            23   12  14 1
            24   13  15 1
            25   15  16 1
            26    8   9 1
            27   14  15 2
            28    9  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
///
ENTRY       D01899                      Drug
NAME        Carbenoxolone sodium (JAN/USAN)
FORMULA     C34H48O7. 2Na
EXACT_MASS  614.3195
MOL_WEIGHT  614.7203
REMARK      ATC code: A02BX01
            Chemical structure group: DG00024
EFFICACY    Anti-inflammatory, Anti-ulcerative
COMMENT     Glycyrrhetinic acid [CPD:C02283] derivative
TARGET      HSD11B1 [HSA:3290] [KO:K15680]
DBLINKS     CAS: 7421-40-1
            PubChem: 7848961
            ChEBI: 31351
            LigandBox: D01899
            NIKKAJI: J8.933H
ATOM        43
            1   C1x C    21.7541  -14.0704
            2   C1y C    21.7541  -15.4759
            3   C1z C    22.9742  -16.1786
            4   C1x C    22.9742  -13.3677
            5   C1z C    24.1871  -14.0704
            6   C1y C    24.1809  -15.4759
            7   C1x C    25.3950  -16.1837
            8   C1x C    26.6153  -15.4863
            9   C1y C    25.4072  -13.3728
            10  C1z C    26.6153  -14.0838
            11  C2x C    26.6383  -11.2802
            12  C5x C    25.4186  -11.9712
            13  C2y C    27.8464  -11.9912
            14  C1z C    27.8296  -13.3886
            15  C1x C    29.0312  -14.1020
            16  C1x C    30.2500  -13.4178
            17  C1y C    29.0652  -11.3070
            18  C1z C    30.2644  -12.0218
            19  C1x C    31.4830  -11.3407
            20  C1x C    31.5026   -9.9448
            21  C1z C    30.3033   -9.2300
            22  C1x C    29.0381   -9.9111
            23  C6a C    30.2931   -7.8241
            24  O6a O    29.0708   -7.1304 #-
            25  O6a O    31.5050   -7.1124
            26  C1a C    31.5138   -8.5197
            27  O5x O    24.2073  -11.2586
            28  O7a O    20.5403  -16.1786
            29  C7a C    19.3265  -15.4759
            30  C1b C    18.1127  -16.1786
            31  C1b C    16.8990  -15.4759
            32  C6a C    15.6852  -16.1786
            33  O6a O    14.4672  -15.4773 #-
            34  O6a O    19.3265  -14.0704
            35  O6a O    15.6869  -17.5841
            36  C1a C    29.9005  -10.6136
            37  C1a C    26.2287  -12.6720
            38  C1a C    24.2445  -12.6650
            39  C1a C    27.8858  -14.7874
            40  C1a C    22.2579  -17.7424
            41  C1a C    23.6634  -17.7424
            42  Z   Na   12.2355  -15.4901 #+
            43  Z   Na   26.6587   -7.1142 #+
BOND        45
            1    18  19 1
            2    19  20 1
            3    20  21 1
            4    21  22 1
            5    22  17 1
            6     3   6 1
            7    21  23 1 #Up
            8     5   4 1
            9    23  24 1
            10    4   1 1
            11   23  25 2
            12    9  10 1
            13   21  26 1 #Down
            14   10  14 1
            15   12  27 2
            16   13  11 2
            17    2  28 1 #Up
            18   11  12 1
            19   28  29 1
            20   12   9 1
            21   29  30 1
            22   30  31 1
            23   31  32 1
            24   32  33 1
            25    1   2 1
            26   29  34 2
            27   13  14 1
            28   32  35 2
            29   14  15 1
            30   18  36 1 #Up
            31   15  16 1
            32   16  18 1
            33   10  37 1 #Up
            34   17  13 1
            35    5  38 1 #Up
            36    5   6 1
            37    6   7 1
            38    7   8 1
            39   14  39 1 #Down
            40    8  10 1
            41    3  40 1
            42    9   5 1
            43    3  41 1
            44    2   3 1
            45   17  18 1
///
ENTRY       D01900                      Drug
NAME        Alacepril (JP18/INN);
            Cetapril (TN)
FORMULA     C20H26N2O5S
EXACT_MASS  406.1562
MOL_WEIGHT  406.4958
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Therapeutic category: 2144
            Product: D01900<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Deacetylalacepril [CPD:C21533], Captopril [DR:D00251]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 74258-86-9
            PubChem: 7848962
            ChEBI: 31182
            LigandBox: D01900
            NIKKAJI: J22.086H
ATOM        28
            1   C1x C    20.1587  -20.1899
            2   C1y C    20.5950  -18.8575
            3   N1y N    19.4579  -18.0306
            4   C1x C    18.3208  -18.8575
            5   C1x C    18.7570  -20.1899
            6   C5a C    19.4577  -16.6288
            7   O5a O    20.6717  -15.9279
            8   C1c C    18.2401  -15.9351
            9   C1b C    17.0295  -16.6359
            10  S2a S    15.8189  -15.9420
            11  C5a C    14.6084  -16.6429
            12  C1a C    13.3978  -15.9492
            13  C5a C    21.8012  -18.1509
            14  N1b N    23.0118  -18.8448
            15  C1c C    24.2223  -18.1439
            16  C1b C    25.4329  -18.8376
            17  C8y C    26.6435  -18.1368
            18  O5a O    21.7944  -16.7491
            19  C6a C    24.2193  -16.7421
            20  O6a O    25.4315  -16.0385
            21  O6a O    23.0038  -16.0438
            22  C8x C    27.8557  -18.8347
            23  C8x C    29.0663  -18.1339
            24  C8x C    29.0646  -16.7350
            25  C8x C    27.8523  -16.0370
            26  C8x C    26.6418  -16.7379
            27  C1a C    18.2353  -14.5333
            28  O5a O    14.6114  -18.0447
BOND        29
            1    13  14 1
            2     6   7 2
            3    14  15 1
            4     2   3 1
            5    15  16 1
            6     6   8 1
            7    16  17 1
            8     3   4 1
            9    13  18 2
            10    8   9 1
            11   15  19 1 #Down
            12    4   5 1
            13   19  20 1
            14    9  10 1
            15   19  21 2
            16    5   1 1
            17   10  11 1
            18   11  12 1
            19    3   6 1
            20   17  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  17 1
            26    2  13 1 #Down
            27    8  27 1 #Up
            28    1   2 1
            29   11  28 2
///
ENTRY       D01901                      Drug
NAME        Xenon (JAN);
            Xenopure (TN)
FORMULA     Xe
EXACT_MASS  131.9042
MOL_WEIGHT  131.293
REMARK      Same as: C13373
            Therapeutic category: 7290
            ATC code: N01AX15
            Chemical structure group: DG00799
            Product (DG00799): D01901<JP> D06339<US>
EFFICACY    Diagnostic
DBLINKS     CAS: 7440-63-3
            PubChem: 7848963
            ChEBI: 49956
            PDB-CCD: XE
            NIKKAJI: J43.586D
ATOM        1
            1   Z   Xe   14.1458  -11.0408
BOND        0
///
ENTRY       D01902                      Drug
NAME        Fonazine mesylate (USAN);
            Dimetotiazine mesilate (JAN);
            Banistyl (TN)
FORMULA     C19H25N3O2S2. CH4SO3
EXACT_MASS  487.1269
MOL_WEIGHT  487.6564
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 1149
            ATC code: N02CX05
            Chemical structure group: DG00843
            Product (DG00843): D01902<JP>
EFFICACY    Antimigraine, Serotonin receptor antagonist, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 7455-39-2
            PubChem: 7848964
            ChEBI: 31499
            LigandBox: D01902
ATOM        31
            1   S2x S    20.7043  -19.6995
            2   N1y N    20.7043  -16.8964
            3   C8y C    21.9139  -17.5972
            4   C8y C    21.9080  -18.9987
            5   C8x C    23.1187  -19.7046
            6   C8x C    24.3354  -19.0091
            7   C8y C    24.3415  -17.6076
            8   C8x C    23.1307  -16.9017
            9   C8y C    19.4876  -18.9987
            10  C8y C    19.4876  -17.5972
            11  C8x C    18.2739  -16.8964
            12  C8x C    17.0601  -17.5972
            13  C8x C    17.0601  -18.9987
            14  C8x C    18.2739  -19.6995
            15  C1b C    20.7062  -15.4949
            16  C1c C    21.9209  -14.7957
            17  C1a C    23.1338  -15.4979
            18  N1c N    21.9226  -13.3941
            19  C1a C    23.1372  -12.6948
            20  C1a C    20.7097  -12.6918
            21  S4a S    25.5565  -16.9131
            22  N1c N    26.7726  -17.6220
            23  O1d O    26.5300  -15.9600
            24  O1d O    24.5700  -15.9600
            25  C1a C    27.9556  -16.9455
            26  C1a C    26.7671  -19.0397
            27  S4a S    33.5466  -16.9222
            28  O1d O    33.5302  -15.5676
            29  O1d O    33.5068  -18.3236
            30  C1a C    32.1452  -16.9222
            31  O1d O    34.9479  -16.9222
BOND        32
            1     1   4 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     3   2 1
            9     2  15 1
            10    3   4 2
            11   15  16 1
            12    4   5 1
            13    5   6 2
            14   16  17 1
            15   16  18 1
            16    6   7 1
            17   18  19 1
            18    7   8 2
            19   18  20 1
            20    8   3 1
            21    2  10 1
            22    9   1 1
            23    7  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 2
            27   22  25 1
            28   22  26 1
            29   27  28 2
            30   27  29 2
            31   27  30 1
            32   27  31 1
///
ENTRY       D01903                      Drug
NAME        Docarpamine (JAN/INN);
            Tanadopa (TN)
FORMULA     C21H30N2O8S
EXACT_MASS  470.1723
MOL_WEIGHT  470.5365
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
REMARK      Therapeutic category: 2119
            Product: D01903<JP>
EFFICACY    Cardiotonic, Dopamine D1 receptor agonist, beta1-Adrenergic receptor agonist
COMMENT     Active form of prodrug: Dopamine [DR:D07870]
TARGET      DRD1 [HSA:1812] [KO:K04144]
            ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 74639-40-0
            PubChem: 7848965
            ChEBI: 31513
            LigandBox: D01903
            NIKKAJI: J23.876G
ATOM        32
            1   C8y C    14.9800  -16.5200
            2   C8y C    14.9800  -15.1200
            3   C8x C    16.2400  -14.4200
            4   C8y C    17.4300  -15.1200
            5   C8x C    17.4300  -16.5200
            6   C8x C    16.2400  -17.2200
            7   C1b C    18.6200  -14.4200
            8   C1b C    19.8800  -15.1200
            9   N1b N    21.0700  -14.4200
            10  C5a C    22.2600  -15.1200
            11  C1c C    23.5200  -14.4200
            12  C1b C    24.7100  -15.1200
            13  C1b C    25.9000  -14.4200
            14  S2a S    27.1600  -15.1200
            15  C1a C    28.3500  -14.4900
            16  O7a O    13.7900  -14.4200
            17  C7a C    12.6000  -15.1200
            18  O7a O    11.4100  -14.4200
            19  C1b C    10.1500  -15.1200
            20  C1a C     8.9600  -14.4200
            21  O7a O    13.7900  -17.2200
            22  C7a C    13.7900  -18.6200
            23  O7a O    12.6000  -19.3200
            24  C1b C    12.6000  -20.7200
            25  C1a C    11.4100  -21.4200
            26  O6a O    12.6000  -16.5200
            27  O6a O    14.9800  -19.3200
            28  O5a O    22.2600  -16.5200
            29  N1b N    23.5200  -13.0200
            30  C5a C    24.7100  -12.3200
            31  O5a O    24.7100  -10.9200
            32  C1a C    25.9000  -13.0200
BOND        32
            1     2  16 1
            2     7   8 1
            3    16  17 1
            4     2   3 1
            5    17  18 1
            6     8   9 1
            7    18  19 1
            8     3   4 2
            9    19  20 1
            10    9  10 1
            11    1  21 1
            12    4   5 1
            13   21  22 1
            14   10  11 1
            15   22  23 1
            16    5   6 2
            17   23  24 1
            18   11  12 1
            19   24  25 1
            20    6   1 1
            21   17  26 2
            22   12  13 1
            23   22  27 2
            24   10  28 2
            25   13  14 1
            26   11  29 1 #Up
            27    4   7 1
            28   29  30 1
            29   14  15 1
            30   30  31 2
            31    1   2 2
            32   30  32 1
///
ENTRY       D01904                      Drug
NAME        Cefpiramide sodium (JP18/USAN);
            CPM;
            Suncefal (TN)
FORMULA     C25H23N8O7S2. Na
EXACT_MASS  634.1029
MOL_WEIGHT  634.6193
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C13376
            ATC code: J01DD11
            Chemical structure group: DG00580
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 74849-93-7
            PubChem: 7848966
            ChEBI: 31377
            LigandBox: D01904
            NIKKAJI: J23.602K
ATOM        43
            1   C1y C    29.1222  -17.0668
            2   N1y N    29.1222  -18.4497
            3   C2y C    30.3199  -19.1409
            4   C2y C    31.5174  -18.4497
            5   C1x C    31.5174  -17.0668
            6   S2x S    30.3199  -16.3754
            7   C1y C    27.7393  -17.0668
            8   C5x C    27.7393  -18.4497
            9   N1b N    26.5420  -16.3754
            10  C5a C    25.3444  -17.0668
            11  O5a O    25.3444  -18.4497
            12  O5x O    26.5420  -19.1409
            13  C1c C    24.1468  -16.3754
            14  C1b C    32.7332  -19.1520
            15  C6a C    30.3199  -20.5236
            16  O6a O    29.1056  -21.2247
            17  O6a O    31.5006  -21.2053 #-
            18  N1b N    22.9300  -17.0784
            19  C5a C    21.7338  -16.3878
            20  S2a S    33.9355  -18.4579
            21  C8y C    35.1328  -19.1495
            22  N5x N    35.6025  -20.5196
            23  N5x N    36.9856  -20.4774
            24  N5x N    37.3732  -19.0785
            25  N4y N    36.2295  -18.2996
            26  C1a C    36.2295  -16.8915
            27  C8y C    20.5039  -17.0976
            28  C8y C    24.1465  -14.9285
            29  C8x C    25.3767  -14.2179
            30  C8x C    25.3764  -12.8024
            31  C8y C    24.1505  -12.0950
            32  C8x C    22.9202  -12.8057
            33  C8x C    22.9205  -14.2211
            34  O1a O    24.1502  -10.6822
            35  O5a O    21.7342  -14.9994
            36  C8y C    19.2660  -16.3822
            37  C8x C    18.0399  -17.0894
            38  C8y C    18.0393  -18.5049
            39  N5x N    19.2772  -19.2203
            40  C8x C    20.5034  -18.5130
            41  O1a O    19.2666  -14.9993
            42  C1a C    16.8197  -19.2086
            43  Z   Na   32.8999  -21.2100 #+
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28   25  26 1
            29   19  27 1
            30   13  28 1 #Down
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   19  35 2
            39   27  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   27  40 1
            45   36  41 1
            46   38  42 1
///
ENTRY       D01905                      Drug
NAME        Mercuric chloride (JAN)
FORMULA     HgCl2
EXACT_MASS  271.9083
MOL_WEIGHT  271.496
REMARK      Same as: C13377
            ATC code: D08AK03
EFFICACY    Disinfectant
COMMENT     Mercury compound
INTERACTION  
DBLINKS     CAS: 7487-94-7
            PubChem: 7848967
            ChEBI: 31823
            NIKKAJI: J3.741I
ATOM        3
            1   Z   Hg   25.6815  -19.0570
            2   X   Cl   27.5715  -19.0570
            3   X   Cl   24.2815  -19.0570
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D01906                      Drug
NAME        Dilevalol hydrochloride (JAN/USAN)
FORMULA     C19H24N2O3. HCl
EXACT_MASS  364.1554
MOL_WEIGHT  364.8664
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
DBLINKS     CAS: 75659-08-4
            PubChem: 7848968
            ChEBI: 31494
            LigandBox: D01906
ATOM        25
            1   C8y C    13.1600  -15.8200
            2   C8y C    13.1600  -14.4200
            3   C8x C    14.3500  -13.7200
            4   C8x C    15.6100  -14.4200
            5   C8y C    15.6100  -15.8200
            6   C8x C    14.3500  -16.5200
            7   C1c C    16.8000  -16.5200
            8   C1b C    18.0600  -15.8200
            9   N1b N    19.2500  -16.5200
            10  C1c C    20.4400  -15.8200
            11  C1b C    21.7000  -16.5200
            12  C1b C    22.8900  -15.8200
            13  C8y C    24.0800  -16.5200
            14  C5a C    11.9700  -16.5200
            15  N1a N    10.7800  -15.8200
            16  O5a O    11.9700  -17.9200
            17  O1a O    11.9700  -13.7200
            18  O1a O    16.8700  -17.9200
            19  C1a C    20.4400  -14.4200
            20  C8x C    25.3400  -15.8200
            21  C8x C    26.5300  -16.5200
            22  C8x C    26.5300  -17.9200
            23  C8x C    25.3400  -18.6200
            24  C8x C    24.0800  -17.9200
            25  X   Cl   25.9000  -13.7900
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1 #Down
            19   10  19 1 #Down
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1
///
ENTRY       D01907                      Drug
NAME        Fludarabine phosphate (JAN/USP);
            Fludara (TN)
FORMULA     C10H13FN5O7P
EXACT_MASS  365.0537
MOL_WEIGHT  365.2117
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Therapeutic category: 4229
            ATC code: L01BB05
            Chemical structure group: DG00685
            Product (DG00685): D01907<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   B-cell chronic lymphocytic leukemia [DS:H00005]
COMMENT     Active form of prodrug: Fludarabine [DR:D07966]
TARGET      RRM1 [HSA:6240] [KO:K10807]
            DNA polymerase
            RNA polymerase
INTERACTION  
DBLINKS     CAS: 75607-67-9
            PubChem: 7848969
            ChEBI: 63599
            LigandBox: D01907
            NIKKAJI: J535.382C
ATOM        24
            1   C1y C    11.4800  -11.6200
            2   C1y C    12.8800  -11.6200
            3   C1y C    13.3126  -10.2885
            4   O2x O    12.1800   -9.4656
            5   C1y C    11.0474  -10.2885
            6   O1a O    10.7800  -12.8324
            7   O1a O    13.5800  -12.8324
            8   N5x N    15.7375  -11.6885
            9   C8y C    15.7375  -10.2885
            10  N4y N    14.5251   -9.5885
            11  C1b C     9.8349   -9.5885
            12  O2b O     8.6225  -10.2885
            13  C8y C    16.9499  -12.3885
            14  N5x N    18.1624  -11.6885
            15  C8y C    18.1624  -10.2885
            16  C8y C    16.9499   -9.5885
            17  N5x N    16.6589   -8.2191
            18  C8x C    15.2665   -8.0727
            19  N1a N    19.3497   -9.6027
            20  X   F    16.9499  -13.7900
            21  P1b P     7.2225  -10.2885
            22  O1c O     5.8225  -10.2885
            23  O1c O     7.2225   -8.8901
            24  O1c O     7.2225  -11.6899
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Up
            8     8   9 1
            9     9  10 1
            10    3  10 1 #Up
            11    5  11 1 #Up
            12   11  12 1
            13    8  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    9  16 2
            18   16  17 1
            19   17  18 2
            20   18  10 1
            21   15  19 1
            22   13  20 1
            23   12  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 1
///
ENTRY       D01908                      Drug
NAME        Nilvadipine (JP18/USAN/INN);
            Nivadil (TN)
FORMULA     C19H19N3O6
EXACT_MASS  385.1274
MOL_WEIGHT  385.3707
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C08CA10
            Product: D01908<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 75530-68-6
            PubChem: 7848970
            ChEBI: 31911
            LigandBox: D01908
            NIKKAJI: J22.253D
ATOM        28
            1   C1y C    25.7019  -15.9679
            2   C2y C    26.8926  -15.2676
            3   C2y C    24.4413  -15.2676
            4   C8y C    25.7019  -17.3687
            5   C2y C    26.8926  -13.8668
            6   C7a C    28.0832  -15.9679
            7   C2y C    24.4413  -13.8668
            8   C7a C    23.2507  -15.9679
            9   C8x C    26.8926  -18.0690
            10  C8x C    24.5113  -18.0690
            11  N1x N    25.7019  -13.1665
            12  C3b C    28.0832  -13.1665
            13  O7a O    29.3439  -15.2676
            14  O6a O    28.0832  -17.3687
            15  C1a C    23.2507  -13.1665
            16  O7a O    22.0600  -15.2676
            17  O6a O    23.2507  -17.3687
            18  C8y C    26.8926  -19.4698
            19  C8x C    24.5113  -19.4698
            20  C1a C    30.5345  -15.9679
            21  C1c C    20.7994  -15.9679
            22  C8x C    25.7019  -20.1701
            23  N2b N    28.1532  -20.1701 #+
            24  O3a O    29.6239  -19.2598
            25  O3a O    28.1532  -21.5709 #-
            26  C1a C    20.7994  -17.3687
            27  C1a C    19.6087  -15.2676
            28  N3a N    29.3439  -12.4661
BOND        29
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     4  10 2
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    6  14 2
            12    7  15 1
            13    8  16 1
            14    8  17 2
            15    9  18 2
            16   10  19 1
            17   13  20 1
            18   16  21 1
            19   18  22 1
            20   18  23 1
            21   23  24 2
            22   23  25 1
            23    7  11 1
            24   19  22 2
            25   21  26 1
            26    1   2 1
            27   21  27 1
            28    1   3 1
            29   12  28 3
///
ENTRY       D01909                      Drug
NAME        Cefminox sodium hydrate (JP18);
            Meicelin (TN)
FORMULA     C16H20N7O7S3. 7H2O. Na
EXACT_MASS  667.1224
MOL_WEIGHT  667.6644
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Therapeutic category: 6132
            ATC code: J01DC12
            Chemical structure group: DG00567
            Product (DG00567): D01909<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 88641-36-5
            PubChem: 7848971
            LigandBox: D01909
ATOM        41
            1   C1y C    33.0554  -16.8149
            2   N1y N    33.0554  -18.1827
            3   C2y C    34.2400  -18.8664
            4   C2y C    35.4245  -18.1827
            5   C1x C    35.4245  -16.8149
            6   S2x S    34.2400  -16.1311
            7   C1z C    31.6876  -16.8149
            8   C5x C    31.6876  -18.1827
            9   N1b N    30.5033  -16.1311
            10  C5a C    29.3188  -16.8149
            11  O5a O    29.3188  -18.1827
            12  O5x O    30.5033  -18.8664
            13  C1b C    28.1343  -16.1311
            14  C1b C    36.6271  -18.8774
            15  C6a C    34.2400  -20.2340
            16  O6a O    33.0390  -20.9275
            17  O6a O    35.4078  -20.9083 #-
            18  S2a S    26.9307  -16.8264
            19  C1b C    25.7476  -16.1433
            20  S2a S    37.8163  -18.1909
            21  C8y C    39.0005  -18.8749
            22  N5x N    39.4651  -20.2301
            23  N5x N    40.8331  -20.1883
            24  N5x N    41.2165  -18.8047
            25  N4y N    40.0853  -18.0343
            26  O2a O    31.6876  -14.6261
            27  C1a C    32.8696  -13.9436
            28  C1a C    40.0853  -16.6415
            29  C1c C    24.5311  -16.8454
            30  C6a C    23.3395  -16.1571
            31  N1a N    24.5307  -18.2564
            32  O6a O    22.1439  -16.8473
            33  O6a O    23.3396  -14.7595
            34  Z   Na   36.9542  -20.8862 #+
            35  O0  O    26.6700  -20.5100
            36  O0  O    26.6700  -20.5100
            37  O0  O    26.6700  -20.5100
            38  O0  O    26.6700  -20.5100
            39  O0  O    26.6700  -20.5100
            40  O0  O    26.6700  -20.5100
            41  O0  O    26.6700  -20.5100
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   30  33 2
BRACKET     1    24.7100  -21.2800   24.7100  -19.6700
            1    27.2300  -19.6700   27.2300  -21.2800
            1  7
  ORIGINAL  1   36
  REPEAT    1   37  38  39  40  41  42
///
ENTRY       D01910                      Drug
NAME        Iodoform (JP18/USP);
            Iodoform (TN)
FORMULA     CHI3
EXACT_MASS  393.7212
MOL_WEIGHT  393.7321
REMARK      Same as: C13383
            Therapeutic category: 2612 2790
            ATC code: D09AA13
            Product: D01910<JP>
            Product (mixture): D04856<JP>
EFFICACY    Disinfectant (topical)
DBLINKS     CAS: 75-47-8
            PubChem: 7848972
            ChEBI: 37758
            LigandBox: D01910
            NIKKAJI: J1.456G
ATOM        4
            1   C1c C    27.4606  -16.9403
            2   X   I    28.6732  -16.2402
            3   X   I    26.2483  -16.2402
            4   X   I    27.4606  -18.3403
BOND        3
            1     1   3 1
            2     1   2 1
            3     1   4 1
///
ENTRY       D01911                      Drug
NAME        Aclarubicin hydrochloride (JP18);
            Aclacinon (TN)
FORMULA     C42H53NO15. HCl
EXACT_MASS  847.3182
MOL_WEIGHT  848.3289
SOURCE      Streptomyces galilaeus [TAX:33899]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB04
            Chemical structure group: DG00699
            Product (DG00699): D01911<JP>
EFFICACY    Antineoplastic, Topoisomerase inhibitor
TARGET      TOP1 [HSA:7150] [KO:K03163]
            TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 75443-99-1
            PubChem: 7848973
            ChEBI: 31171
            LigandBox: D01911
            NIKKAJI: J327.418G
ATOM        59
            1   C1y C    39.7600  -22.5400
            2   C1x C    39.7600  -23.9400
            3   C1x C    40.9500  -24.6400
            4   C5x C    42.2100  -23.8700
            5   C1y C    42.2100  -22.4700
            6   O2x O    40.9500  -21.8400
            7   C1a C    43.3300  -21.7700
            8   C1y C    35.0700  -19.9500
            9   O2x O    36.2600  -19.2500
            10  C1y C    37.4500  -19.9500
            11  C1y C    37.4500  -21.3500
            12  C1y C    36.2600  -22.0500
            13  C1x C    35.0700  -21.3500
            14  O1a O    36.2600  -23.4500
            15  O2a O    38.6400  -22.0500
            16  C1a C    38.6400  -19.2500
            17  O2a O    28.7700  -16.3800
            18  C1y C    30.1700  -17.3600
            19  C1x C    30.1700  -18.6900
            20  O2x O    31.3600  -16.6600
            21  C1y C    31.3600  -19.3900
            22  C1y C    32.5500  -17.2900
            23  C1y C    32.5500  -18.6900
            24  N1c N    31.3600  -20.7200
            25  C1a C    33.6700  -16.6600
            26  O2a O    33.6700  -19.3200
            27  C1z C    30.0300  -12.4600
            28  O1a O    31.1500  -13.6500
            29  C1b C    31.1500  -11.8300
            30  C8x C    26.4600  -11.7600
            31  C8x C    20.4400  -12.4600
            32  C8x C    21.7000  -11.7600
            33  C8y C    22.8900  -12.4600
            34  C5x C    24.0800  -11.7600
            35  C8y C    25.2700  -12.4600
            36  C8x C    20.4400  -14.0700
            37  C8y C    27.6500  -12.4600
            38  C1y C    28.8400  -11.8300
            39  C8y C    21.7000  -14.7000
            40  C8y C    22.8900  -14.0700
            41  C5x C    24.0100  -14.7000
            42  C8y C    25.2700  -14.0700
            43  C8y C    26.3900  -14.7700
            44  C8y C    27.6500  -14.0700
            45  C1y C    28.7700  -14.7700
            46  C1x C    30.0300  -14.0700
            47  O1a O    21.7000  -16.1000
            48  O5x O    24.0100  -16.1000
            49  O1a O    26.3900  -16.1000
            50  O5x O    24.0800  -10.4300
            51  C7a C    28.8400  -10.4300
            52  O6a O    27.6500   -9.8000
            53  O7a O    29.9600   -9.8000
            54  O5x O    43.4000  -24.5700
            55  C1a C    32.6200  -21.4200
            56  C1a C    30.1700  -21.4200
            57  C1a C    32.3545  -12.5435
            58  C1a C    31.1645  -10.5135
            59  X   Cl   35.9100  -13.1600
BOND        64
            1    12  14 1 #Up
            2    11  15 1 #Up
            3     5   7 1 #Up
            4    10  16 1 #Up
            5     1  15 1 #Down
            6     1   2 1
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14   11  12 1
            15   18  19 1
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19   21  23 1
            20   21  24 1 #Up
            21   22  25 1 #Up
            22   23  26 1 #Up
            23   22  23 1
            24   18  17 1 #Down
            25   31  36 1
            26   30  37 2
            27   37  38 1
            28   38  27 1
            29   27  28 1 #Down
            30   36  39 2
            31   39  40 1
            32   27  29 1 #Up
            33   40  41 1
            34   41  42 1
            35   42  43 1
            36   43  44 2
            37   44  45 1
            38   45  46 1
            39   31  32 2
            40   39  47 1
            41   41  48 2
            42   32  33 1
            43   43  49 1
            44   33  40 2
            45   35  42 2
            46   37  44 1
            47   34  50 2
            48   27  46 1
            49   33  34 1
            50   38  51 1 #Up
            51   51  52 2
            52   34  35 1
            53   51  53 1
            54   35  30 1
            55   45  17 1 #Down
            56    8  26 1 #Down
            57    4  54 2
            58   12  13 1
            59   24  55 1
            60   13   8 1
            61   24  56 1
            62    6   1 1
            63   29  57 1
            64   53  58 1
///
ENTRY       D01912                      Drug
NAME        Polidronium chloride (JAN/INN)
FORMULA     C16H36N2O6. (C6H12N. Cl)n. 2Cl
EFFICACY    Disinfectant (ophthalmic)
DBLINKS     CAS: 75345-27-6
            PubChem: 7848974
            ChEBI: 32025
            LigandBox: D01912
ATOM        34
            1   O1a O    22.0792  -17.5376
            2   C1b C    23.1273  -16.8389
            3   C1b C    24.3151  -17.5376
            4   N1d N    25.5029  -16.8389 #+
            5   C1b C    27.0400  -17.5376
            6   C2b C    28.2278  -16.8389
            7   C2b C    29.4156  -17.5376
            8   C1b C    30.5336  -16.8389
            9   N1d N    31.7214  -17.5376 #+
            10  C1b C    33.8874  -16.8389
            11  C2b C    35.0752  -17.5376
            12  C2b C    36.2630  -16.8389
            13  C1b C    37.3809  -17.5376
            14  N1d N    38.4988  -16.8389 #+
            15  C1b C    39.6866  -17.5376
            16  C1b C    40.8744  -16.8389
            17  O1a O    42.0622  -17.5376
            18  C1b C    25.5029  -15.4415
            19  C1b C    24.3151  -14.8127
            20  O1a O    23.1972  -15.4415
            21  C1b C    25.5029  -18.1665
            22  C1b C    24.3151  -18.8652
            23  O1a O    24.3151  -20.2626
            24  C1a C    31.7214  -18.8652
            25  C1a C    31.7214  -16.1402
            26  C1b C    38.4988  -15.4415
            27  C1b C    38.4988  -18.1665
            28  C1b C    39.6866  -18.8652
            29  C1b C    39.6866  -14.8127
            30  O1a O    40.8744  -15.4415
            31  O1a O    39.6866  -20.2626
            32  X   Cl   28.1580  -18.7254 #-
            33  X   Cl   37.0315  -15.7909 #-
            34  X   Cl   25.9221  -14.1140 #-
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    4  18 1
            18   18  19 1
            19   19  20 1
            20    4  21 1
            21   21  22 1
            22   22  23 1
            23    9  24 1
            24    9  25 1
            25   14  26 1
            26   14  27 1
            27   27  28 1
            28   26  29 1
            29   29  30 1
            30   28  31 1
BRACKET     1    26.8800  -19.8800   26.8800  -14.9800
            1    32.9700  -14.9800   32.9700  -19.8800
            1  n
  ORIGINAL  1    5   6   7   8   9  24  25  32
  REPEAT    1 
///
ENTRY       D01913                      Drug
NAME        Riboflavin butyrate (JP18);
            Riboflavin tetrabutyrate;
            Hibon (TN)
FORMULA     C33H44N4O10
EXACT_MASS  656.3057
MOL_WEIGHT  656.7233
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 3131
            ATC code: A11HA04 S01XA26
            Chemical structure group: DG00130
            Product (DG00130): D01622<JP> D01913<JP> D05725<US>
EFFICACY    Supplement (vitamin B2)
DBLINKS     CAS: 752-56-7
            PubChem: 7848975
            ChEBI: 32097
            LigandBox: D01913
            NIKKAJI: J53.500A
ATOM        47
            1   N4y N    24.7823  -23.6837
            2   C8y C    23.5788  -24.3906
            3   C8y C    26.0088  -24.3847
            4   C8y C    23.5788  -25.7866
            5   C8x C    22.3697  -23.7013
            6   C8y C    26.0147  -25.7926
            7   N5x N    27.2297  -23.6546
            8   N5x N    24.7997  -26.4935
            9   C8x C    22.3697  -26.4935
            10  C8y C    21.1664  -24.3906
            11  C8y C    27.2590  -26.4935
            12  C8y C    28.4622  -24.3613
            13  C8y C    21.1664  -25.7866
            14  C1a C    19.9690  -23.7013
            15  N4x N    28.4913  -25.7866
            16  O5x O    27.2647  -27.8779
            17  O5x O    29.6655  -23.6488
            18  C1a C    19.9573  -26.4759
            19  C1b C    24.7740  -22.2863
            20  C1c C    23.5595  -21.5948
            21  O7a O    22.3534  -22.3007
            22  C7a C    21.1388  -21.6092
            23  C1b C    19.9328  -22.3152
            24  C1b C    18.7183  -21.6236
            25  C1a C    17.5122  -22.3296
            26  O6a O    21.1305  -20.2116
            27  C1c C    23.6211  -20.1972
            28  C1c C    24.7572  -19.4911
            29  O7a O    22.3366  -19.5057
            30  C7a C    22.3050  -18.1082
            31  C1b C    21.1139  -17.4168
            32  O6a O    23.5345  -17.4022
            33  C1b C    21.1054  -16.0192
            34  O7a O    24.7489  -18.0938
            35  C1b C    25.9716  -20.1828
            36  O7a O    27.1776  -19.4768
            37  C7a C    28.3922  -20.1682
            38  C1b C    29.5984  -19.4624
            39  O6a O    28.4239  -21.5658
            40  C1b C    30.8128  -20.1538
            41  C1a C    32.0188  -19.4480
            42  C7a C    25.9550  -17.3878
            43  C1b C    25.9467  -15.9903
            44  O6a O    27.1693  -18.0792
            45  C1b C    27.1527  -15.2844
            46  C1a C    27.1443  -13.8868
            47  C1a C    19.8911  -15.3276
BOND        49
            1     2   5 1
            2    22  23 1
            3     3   6 1
            4    23  24 1
            5     3   7 2
            6    24  25 1
            7     4   8 1
            8    22  26 2
            9     4   9 1
            10   20  27 1
            11    5  10 2
            12   27  28 1
            13    6  11 1
            14   27  29 1 #Down
            15    7  12 1
            16   29  30 1
            17    9  13 2
            18   30  31 1
            19   10  14 1
            20   30  32 2
            21   11  15 1
            22   31  33 1
            23   11  16 2
            24   28  34 1 #Down
            25   12  17 2
            26   28  35 1
            27   13  18 1
            28   35  36 1
            29    6   8 2
            30   36  37 1
            31   10  13 1
            32   37  38 1
            33   12  15 1
            34   37  39 2
            35   38  40 1
            36    1  19 1
            37   40  41 1
            38    1   2 1
            39   34  42 1
            40   19  20 1
            41   42  43 1
            42    1   3 1
            43   42  44 2
            44   20  21 1 #Down
            45   43  45 1
            46    2   4 2
            47   45  46 1
            48   21  22 1
            49   33  47 1
///
ENTRY       D01914                      Drug
NAME        Piracetam (JAN/USAN/INN);
            Myocalm (TN)
FORMULA     C6H10N2O2
EXACT_MASS  142.0742
MOL_WEIGHT  142.1558
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
REMARK      Therapeutic category: 1190
            ATC code: N06BX03
            Product: D01914<JP>
EFFICACY    Anticonvulsant, Nootropic
COMMENT     Cognition adjuvant
            GABA [DR:D00058] derivative
TARGET      SV2A [HSA:9900] [KO:K06258]
INTERACTION  
DBLINKS     CAS: 7491-74-9
            PubChem: 7848976
            ChEBI: 32010
            PDB-CCD: PZI
            LigandBox: D01914
            NIKKAJI: J8.946J
ATOM        10
            1   N1y N    23.9152  -19.6145
            2   C1b C    25.1215  -18.9059
            3   C5x C    22.7790  -18.7887
            4   C1x C    23.4760  -20.9439
            5   C5a C    26.3280  -19.6027
            6   C1x C    21.6430  -19.6145
            7   O5x O    22.7615  -17.3891
            8   C1x C    22.0763  -20.9439
            9   N1a N    27.5403  -18.9001
            10  O5a O    26.3221  -21.0025
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
///
ENTRY       D01915                      Drug
NAME        Rosuvastatin calcium (JP18/USP);
            ZD 4522;
            Crestor (TN)
FORMULA     (C22H27FN3O6S)2. Ca
EXACT_MASS  1000.2835
MOL_WEIGHT  1001.1374
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Transporter substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AA07
            Chemical structure group: DG00357
            Product (DG00357): D01915<JP/US>
            Product (mixture): D11520<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Hypertriglyceridemia [DS:H01637]
            Primary dysbetalipoproteinemia; type III hyperlipoproteinemia [DS:H01637]
            Homozygous familial hypercholesterolemia [DS:H00155]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Transporter: SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 147098-20-2
            PubChem: 7848977
            ChEBI: 77249
            LigandBox: D01915
ATOM        67
            1   C8y C    24.4367  -20.6549
            2   N5x N    24.4367  -22.0555
            3   C8y C    25.6498  -22.7558
            4   N5x N    26.8627  -22.0555
            5   C8y C    26.8627  -20.6549
            6   C8y C    25.6498  -19.9546
            7   C1c C    28.0770  -19.9538
            8   C1a C    29.2913  -20.6549
            9   C1a C    28.0770  -18.5540
            10  C2b C    25.6498  -18.5540
            11  C2b C    26.8634  -17.8533
            12  C1c C    26.8634  -16.4531
            13  O1a O    28.0772  -15.7523
            14  C1b C    25.6513  -15.7533
            15  C1c C    25.6507  -14.3522
            16  O1a O    24.4373  -13.6524
            17  C1b C    26.8633  -13.6514
            18  C6a C    28.2651  -13.6519
            19  O6a O    28.9659  -12.4392
            20  O6a O    28.9649  -14.8651 #-
            21  N1c N    25.6498  -24.1565
            22  S4a S    26.8634  -24.8572
            23  C1a C    24.4374  -24.8564
            24  C1a C    28.0773  -24.1563
            25  O3c O    25.8841  -25.8373
            26  O3c O    27.8449  -25.8373
            27  C8y C    23.2238  -19.9546
            28  C8x C    23.2238  -18.5540
            29  C8x C    22.0108  -17.8537
            30  C8y C    20.7978  -18.5540
            31  C8x C    20.7978  -19.9546
            32  C8x C    22.0108  -20.6549
            33  X   F    19.5828  -17.8525
            34  Z   Ca   33.4941  -14.9124 #2+
            35  C8y C    24.4367  -20.6549
            36  N5x N    24.4367  -22.0555
            37  C8y C    25.6498  -22.7558
            38  N5x N    26.8627  -22.0555
            39  C8y C    26.8627  -20.6549
            40  C8y C    25.6498  -19.9546
            41  C2b C    25.6498  -18.5540
            42  C2b C    26.8634  -17.8533
            43  C1c C    26.8634  -16.4531
            44  O1a O    28.0772  -15.7523
            45  C1b C    25.6513  -15.7533
            46  C1c C    25.6507  -14.3522
            47  O1a O    24.4373  -13.6524
            48  C1b C    26.8633  -13.6514
            49  C6a C    28.2651  -13.6519
            50  O6a O    28.9659  -12.4392
            51  O6a O    28.9649  -14.8651 #-
            52  C1c C    28.0770  -19.9538
            53  C1a C    29.2913  -20.6549
            54  C1a C    28.0770  -18.5540
            55  N1c N    25.6498  -24.1565
            56  S4a S    26.8634  -24.8572
            57  C1a C    28.0773  -24.1563
            58  O3c O    25.8841  -25.8373
            59  O3c O    27.8449  -25.8373
            60  C1a C    24.4374  -24.8564
            61  C8y C    23.2238  -19.9546
            62  C8x C    23.2238  -18.5540
            63  C8x C    22.0108  -17.8537
            64  C8y C    20.7978  -18.5540
            65  C8x C    20.7978  -19.9546
            66  C8x C    22.0108  -20.6549
            67  X   F    19.5828  -17.8525
BOND        68
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    6  10 1
            11   10  11 2
            12   12  11 1 #Down
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21    3  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   22  26 2
            27    1  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   30  33 1
            35   35  36 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 2
            40   35  40 1
            41   39  52 1
            42   52  53 1
            43   52  54 1
            44   40  41 1
            45   41  42 2
            46   43  42 1 #Down
            47   43  44 1
            48   43  45 1
            49   45  46 1
            50   46  47 1 #Up
            51   46  48 1
            52   48  49 1
            53   49  50 2
            54   49  51 1
            55   37  55 1
            56   55  56 1
            57   55  60 1
            58   56  57 1
            59   56  58 2
            60   56  59 2
            61   35  61 1
            62   61  62 2
            63   62  63 1
            64   63  64 2
            65   64  65 1
            66   65  66 2
            67   61  66 1
            68   64  67 1
BRACKET     1    18.4100  -26.5300   18.4100  -11.4100
            1    31.4300  -11.4100   31.4300  -26.5300
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10  11  12  13  14  15  16  17  18  19
            1   20   7   8   9  21  22  24  25  26  23  27  28  29  30  31  32
            1   33
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67
///
ENTRY       D01916                      Drug
NAME        Iodipamide meglumine (USP);
            Cholografin meglumine (TN)
FORMULA     C20H14I6N2O6. (C7H17NO5)2
EXACT_MASS  1529.7333
MOL_WEIGHT  1530.1889
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 3521-84-4
            PubChem: 7848978
            ChEBI: 31704
            LigandBox: D01916
            NIKKAJI: J383.159K
ATOM        60
            1   C8y C    16.2932  -12.7162
            2   C8x C    16.2932  -14.1164
            3   C8y C    17.5087  -14.8165
            4   C8y C    18.7171  -14.1164
            5   C8y C    18.7171  -12.7162
            6   C8y C    17.5087  -12.0161
            7   C6a C    17.5104  -10.6160
            8   O6a O    18.7239   -9.9174
            9   O6a O    16.2988   -9.9144
            10  X   I    15.0809  -12.0155
            11  X   I    19.9303  -12.0170
            12  X   I    17.5104  -16.2167
            13  N1b N    19.9303  -14.8156
            14  C5a C    21.1422  -14.1145
            15  C1b C    22.3554  -14.8138
            16  O5a O    21.1412  -12.7144
            17  C1b C    23.5675  -14.1128
            18  C1b C    24.7806  -14.8119
            19  C1b C    25.9926  -14.1110
            20  C5a C    27.2057  -14.8102
            21  N1b N    28.4178  -14.1091
            22  O5a O    27.2067  -16.2104
            23  C8y C    29.6308  -14.8083
            24  C8y C    29.6312  -16.2019
            25  C8y C    30.8443  -16.9011
            26  C8y C    32.0563  -16.2000
            27  C8x C    32.0552  -14.7999
            28  C8y C    30.8423  -14.1008
            29  X   I    28.4189  -16.9025
            30  C6a C    30.8453  -18.3013
            31  O6a O    29.6332  -19.0022
            32  X   I    33.2694  -16.8993
            33  X   I    30.8380  -12.7006
            34  O6a O    32.0585  -19.0004
            35  C1a C    16.2836  -19.8302
            36  N1b N    17.4947  -19.1314
            37  C1b C    18.7059  -19.8302
            38  C1c C    19.9169  -19.1314
            39  C1c C    21.1281  -19.8302
            40  C1c C    22.3393  -19.1314
            41  C1c C    23.5504  -19.8302
            42  C1b C    24.7615  -19.1780
            43  O1a O    25.9728  -19.8767
            44  O1a O    19.9169  -17.7339
            45  O1a O    21.1281  -21.2276
            46  O1a O    22.3393  -17.7339
            47  O1a O    23.5504  -21.2741
            48  C1a C    16.2836  -19.8302
            49  N1b N    17.4947  -19.1314
            50  C1b C    18.7059  -19.8302
            51  C1c C    19.9169  -19.1314
            52  C1c C    21.1281  -19.8302
            53  O1a O    21.1281  -21.2276
            54  C1c C    22.3393  -19.1314
            55  C1c C    23.5504  -19.8302
            56  C1b C    24.7615  -19.1780
            57  O1a O    25.9728  -19.8767
            58  O1a O    23.5504  -21.2741
            59  O1a O    22.3393  -17.7339
            60  O1a O    19.9169  -17.7339
BOND        59
            1    30  31 2
            2    13  14 1
            3    26  32 1
            4     2   3 1
            5    14  15 1
            6     7   9 2
            7    28  33 1
            8    14  16 2
            9    30  34 1
            10    3   4 2
            11   15  17 1
            12    1  10 1
            13   17  18 1
            14    4   5 1
            15   18  19 1
            16    5  11 1
            17   19  20 1
            18    5   6 2
            19   20  21 1
            20    3  12 1
            21   20  22 2
            22    6   1 1
            23   21  23 1
            24    4  13 1
            25    6   7 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  23 1
            32    1   2 2
            33   24  29 1
            34   25  30 1
            35    7   8 1
            36   40  41 1
            37   37  38 1
            38   41  42 1
            39   42  43 1
            40   38  39 1
            41   38  44 1 #Down
            42   36  37 1
            43   39  45 1 #Down
            44   39  40 1
            45   40  46 1 #Down
            46   35  36 1
            47   41  47 1 #Up
            48   54  55 1
            49   50  51 1
            50   55  56 1
            51   56  57 1
            52   51  52 1
            53   51  60 1 #Down
            54   49  50 1
            55   52  53 1 #Down
            56   52  54 1
            57   54  59 1 #Down
            58   48  49 1
            59   55  58 1 #Up
BRACKET     1    14.4200  -21.9800   14.4200  -17.2900
            1    27.0200  -17.2900   27.0200  -21.9800
            1  2
  ORIGINAL  1   35  36  37  38  39  45  40  41  42  43  47  46  44
  REPEAT    1   48  49  50  51  52  53  54  55  56  57  58  59  60
///
ENTRY       D01918                      Drug
NAME        Sivelestat sodium (USAN);
            Sivelestat sodium hydrate (JP18);
            Sivelestat sodium for injection (JP18);
            Elaspol (TN)
FORMULA     C20H21N2O7S. 4H2O. Na
EXACT_MASS  528.139
MOL_WEIGHT  528.5058
REMARK      Therapeutic category: 3999
            Chemical structure group: DG01401
            Product (DG01401): D01918<JP>
EFFICACY    Anti-inflammatory disease, Elastase inhibitor
COMMENT     Treatment of acute lung injury, Acute respiratory distress syndrome
TARGET      ELANE [HSA:1991] [KO:K01327]
DBLINKS     CAS: 201677-61-4
            PubChem: 7848980
            ChEBI: 32133
            LigandBox: D01918
            NIKKAJI: J1.606.661C
ATOM        35
            1   Z   Na   33.1053  -16.5396 #+
            2   C8y C    23.9651  -17.7179
            3   S4a S    25.1386  -17.0284
            4   C8x C    23.9651  -19.0788
            5   C8x C    22.7856  -17.0284
            6   N1b N    26.3242  -17.7179
            7   C8x C    22.7856  -19.7562
            8   C8x C    21.6123  -17.7179
            9   C8y C    27.5036  -17.0284
            10  C8y C    21.6123  -19.0788
            11  C8x C    27.4915  -15.6673
            12  C8y C    28.6831  -17.7058
            13  O7a O    20.4267  -19.7562
            14  C8x C    28.6710  -14.9838
            15  C8x C    29.8626  -17.0222
            16  C7a C    19.0597  -19.0365
            17  C8x C    29.8567  -15.6614
            18  C1d C    17.7230  -19.8108
            19  C1a C    17.7230  -21.3591
            20  C1a C    16.3863  -19.0365
            21  C5a C    28.6858  -19.0660
            22  O5a O    27.5092  -19.7483
            23  N1b N    29.8651  -19.7438
            24  C1b C    31.0418  -19.0614
            25  C6a C    32.2210  -19.7392
            26  O6a O    33.3977  -19.0567 #-
            27  O6a O    32.1769  -21.0993
            28  O6a O    19.0287  -17.4918
            29  C1a C    16.3777  -20.5762
            30  O3c O    25.1527  -15.6329
            31  O3c O    25.1527  -18.4329
            32  O0  O    37.6599  -19.1799
            33  O0  O    37.6599  -19.1799
            34  O0  O    37.6599  -19.1799
            35  O0  O    37.6599  -19.1799
BOND        31
            1     3   6 1
            2     4   7 2
            3     5   8 1
            4     6   9 1
            5     7  10 1
            6     9  11 1
            7     9  12 2
            8    10  13 1
            9    11  14 2
            10   12  15 1
            11   13  16 1
            12   14  17 1
            13   16  18 1
            14   18  19 1
            15   18  20 1
            16    8  10 2
            17   15  17 2
            18   12  21 1
            19   21  22 2
            20   21  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24    2   3 1
            25   25  27 2
            26    2   4 1
            27   16  28 2
            28    2   5 2
            29   18  29 1
            30    3  30 2
            31    3  31 2
BRACKET     1    35.5600  -20.0200   35.5600  -18.2700
            1    38.3600  -18.2700   38.3600  -20.0200
            1  4
  ORIGINAL  1   32
  REPEAT    1   33  34  35
///
ENTRY       D01919                      Drug
NAME        Soblidotin (JAN/INN)
FORMULA     C39H67N5O6
EXACT_MASS  701.5091
MOL_WEIGHT  701.9792
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 149606-27-9
            PubChem: 7848981
            ChEBI: 32135
            LigandBox: D01919
            NIKKAJI: J697.490B
ATOM        50
            1   C1b C    36.2156  -18.1809
            2   C1b C    36.1757  -19.5788
            3   C8y C    37.3959  -20.2652
            4   C8x C    38.5969  -19.5576
            5   C8x C    39.8173  -20.2439
            6   C8x C    39.8294  -21.6448
            7   C8x C    38.6215  -22.3593
            8   C8x C    37.4081  -21.6659
            9   C5a C    33.7898  -18.1997
            10  O5a O    33.7929  -19.6004
            11  N1b N    34.9957  -17.4872
            12  C1c C    23.9276  -17.4407
            13  C1c C    25.1385  -18.1375
            14  O2a O    25.1316  -19.5383
            15  C1a C    26.3425  -20.4524
            16  C1b C    26.3493  -17.4337
            17  C5a C    27.5531  -18.1306
            18  O5a O    27.5462  -19.5314
            19  N1y N    28.7623  -17.5154
            20  C1y C    30.1747  -17.4950
            21  C1x C    30.5883  -16.0618
            22  C1x C    29.4387  -15.2552
            23  C1x C    28.3181  -16.1016
            24  C1c C    31.3676  -18.1301
            25  O2a O    31.3286  -19.5302
            26  C1c C    32.5952  -17.4632
            27  C1a C    30.0957  -20.4104
            28  C1a C    32.6305  -16.0628
            29  C1a C    19.0797  -20.5461
            30  C1c C    20.2974  -19.8486
            31  C1c C    20.3055  -18.1703
            32  C5a C    21.5169  -17.4553
            33  O5a O    21.5099  -16.0534
            34  N1c N    22.7287  -18.1527
            35  N1b N    19.0868  -17.4625
            36  C5a C    17.8750  -18.1527
            37  C1a C    22.7218  -19.5615
            38  C1a C    21.5021  -20.5515
            39  C1c C    16.6712  -17.4483
            40  O5a O    17.8669  -19.5475
            41  C1c C    16.6791  -16.0536
            42  N1c N    15.4591  -18.1387
            43  C1a C    14.2553  -17.4345
            44  C1a C    15.4511  -19.5336
            45  C1a C    17.8911  -15.3630
            46  C1a C    15.4753  -15.3492
            47  C1c C    23.9146  -16.0352
            48  C1a C    22.6976  -15.3315
            49  C1b C    25.1248  -15.3246
            50  C1a C    25.1644  -13.9245
BOND        51
            1    20  21 1
            2    21  22 1
            3    22  23 1
            4    23  19 1
            5    20  24 1
            6    24  25 1 #Up
            7    24  26 1
            8    26   9 1
            9    12  13 1
            10   13  14 1 #Up
            11   14  15 1
            12   13  16 1
            13   16  17 1
            14    7   8 2
            15   25  27 1
            16    8   3 1
            17   26  28 1 #Up
            18   11   1 1
            19    1   2 1
            20    2   3 1
            21    9  10 2
            22    9  11 1
            23    3   4 2
            24    4   5 1
            25    5   6 2
            26    6   7 1
            27   17  18 2
            28   17  19 1
            29   19  20 1
            30   32  34 1
            31   31  35 1
            32   35  36 1
            33   31  30 1 #Down
            34   31  32 1
            35   34  37 1
            36   30  38 1
            37   36  39 1
            38   36  40 2
            39   39  41 1 #Up
            40   39  42 1
            41   42  43 1
            42   32  33 2
            43   42  44 1
            44   30  29 1
            45   41  45 1
            46   41  46 1
            47   12  34 1
            48   49  50 1
            49   47  48 1 #Up
            50   47  49 1
            51   12  47 1
///
ENTRY       D01920                      Drug
NAME        Tenatoprazole (JAN/INN);
            TU 199
FORMULA     C16H18N4O3S
EXACT_MASS  346.11
MOL_WEIGHT  346.4041
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
EFFICACY    Antisecretory (gastric acid), Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     CAS: 113712-98-4
            PubChem: 7848982
            ChEBI: 32191 94379
            LigandBox: D01920
ATOM        24
            1   C8x C    16.6600  -22.9600
            2   C8y C    16.6600  -24.3600
            3   N5x N    17.8724  -25.0600
            4   C8y C    19.0849  -24.3600
            5   C8y C    19.0849  -22.9600
            6   C8x C    17.8724  -22.2600
            7   N5x N    20.4164  -24.7926
            8   C8y C    21.2393  -23.6600
            9   N4x N    20.4164  -22.5274
            10  S4a S    22.6100  -23.6600
            11  C1b C    23.3100  -24.8724
            12  O3c O    23.3100  -22.4476
            13  C8y C    24.7098  -24.8724
            14  C8y C    25.4003  -26.0680
            15  C8y C    26.8003  -26.0678
            16  C8y C    27.5001  -24.8553
            17  C8x C    26.8097  -23.6598
            18  N5x N    25.4097  -23.6599
            19  C1a C    24.7149  -27.2552
            20  O2a O    27.4910  -27.2632
            21  C1a C    28.9096  -27.2632
            22  C1a C    28.9100  -24.8552
            23  O2a O    15.4476  -25.0600
            24  C1a C    14.2521  -24.3696
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   16  22 1
            25    2  23 1
            26   23  24 1
///
ENTRY       D01921            Mixture   Drug
NAME        Estradiol and testosterone;
            Bothermon (TN)
FORMULA     C19H28O2. C18H24O2
EXACT_MASS  560.3866
MOL_WEIGHT  560.8064
COMPONENT   Estradiol [DR:D00105], Testosterone [DR:D00075]
REMARK      ATC code: G03EA02
EFFICACY    Replenisher (hormone)
DBLINKS     CAS: 8055-33-2
            PubChem: 7848983
            ChEBI: 31301
            LigandBox: D01921
ATOM        41
            1   C1y C    19.1263  -16.7073
            2   C1y C    17.9448  -17.3857
            3   C1z C    19.1320  -15.3504
            4   C1x C    21.4715  -16.6898
            5   C1y C    16.7693  -16.6896
            6   C1x C    17.9448  -18.7483
            7   C1x C    17.9682  -14.6603
            8   C1y C    20.3193  -14.6837
            9   C1a C    19.1263  -13.9876
            10  C1x C    21.4891  -15.3796
            11  C8y C    15.5820  -17.3740
            12  C1x C    16.7343  -15.3328
            13  C1x C    16.7576  -19.4210
            14  O1a O    20.3135  -13.3151
            15  C8y C    15.5763  -18.7366
            16  C8x C    14.4007  -16.6896
            17  C8x C    14.4007  -19.4151
            18  C8x C    13.2251  -17.3740
            19  C8y C    13.2192  -18.7366
            20  O1a O    12.0320  -19.4151
            21  C1y C    28.6835  -17.0762
            22  C1y C    27.4999  -16.4173
            23  C1y C    29.8380  -16.4056
            24  C1x C    28.6893  -18.4289
            25  C1z C    26.3396  -17.0936
            26  C1x C    27.4942  -15.0705
            27  C1z C    29.8263  -15.0646
            28  C1x C    32.1992  -16.4056
            29  C1x C    27.5173  -19.1227
            30  C2y C    26.3104  -18.4463
            31  C1x C    25.1734  -16.4289
            32  C1a C    26.3337  -15.7526
            33  C1x C    28.6602  -14.3941
            34  C1y C    31.0040  -14.3708
            35  C1a C    29.8146  -13.6536
            36  C1x C    32.1818  -15.0529
            37  C2x C    25.1851  -19.1343
            38  C1x C    24.0015  -17.1053
            39  O1a O    30.9982  -12.9599
            40  C5x C    24.0074  -18.4580
            41  O5x O    22.8006  -19.1577
BOND        47
            1    19  20 1
            2     7  12 1
            3     8  10 1
            4    13  15 1
            5    18  19 1
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     2   5 1
            10    2   6 1
            11    3   7 1
            12    3   8 1
            13    3   9 1 #Up
            14    4  10 1
            15    5  11 1
            16    5  12 1
            17    6  13 1
            18    8  14 1 #Up
            19   11  15 2
            20   11  16 1
            21   15  17 1
            22   16  18 2
            23   17  19 2
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   22  25 1
            28   22  26 1
            29   23  27 1
            30   23  28 1
            31   24  29 1
            32   25  30 1
            33   25  31 1
            34   25  32 1 #Up
            35   26  33 1
            36   27  34 1
            37   27  35 1 #Up
            38   28  36 1
            39   30  37 2
            40   31  38 1
            41   34  39 1 #Up
            42   37  40 1
            43   40  41 2
            44   27  33 1
            45   29  30 1
            46   34  36 1
            47   38  40 1
///
ENTRY       D01922                      Drug
NAME        Pratosartan (JAN/INN);
            KD 3-671
FORMULA     C25H26N6O
EXACT_MASS  426.2168
MOL_WEIGHT  426.5135
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 153804-05-8
            PubChem: 7848984
            ChEBI: 32041
            LigandBox: D01922
            NIKKAJI: J638.812D
ATOM        32
            1   C8x C    11.4800  -30.3100
            2   C8x C    11.4800  -31.7100
            3   C8x C    12.6700  -32.4100
            4   C8x C    13.9300  -31.7100
            5   C8y C    13.9300  -30.3100
            6   C8y C    12.6700  -29.6100
            7   C8y C    12.6700  -28.2100
            8   N5x N    13.7900  -27.3700
            9   N5x N    13.3700  -26.1100
            10  N5x N    11.9700  -26.1100
            11  N4x N    11.5500  -27.3700
            12  C8y C    15.1200  -29.6100
            13  C8x C    16.3100  -30.3100
            14  C8x C    17.5700  -29.6100
            15  C8y C    17.5700  -28.2100
            16  C8x C    16.3800  -27.5100
            17  C8x C    15.1200  -28.2100
            18  C1b C    18.7600  -27.5100
            19  N4y N    19.9500  -28.2100
            20  C8y C    20.3700  -29.5400
            21  C8y C    21.8400  -29.5400
            22  N5x N    22.2600  -28.2100
            23  C8y C    21.1400  -27.3700
            24  C1b C    21.1400  -25.9700
            25  C1b C    22.3300  -25.2700
            26  C1a C    22.3300  -23.8700
            27  C5x C    19.6000  -30.5900
            28  C1x C    22.7500  -30.6600
            29  C1x C    19.8800  -31.9900
            30  C1x C    22.4000  -31.9900
            31  C1x C    21.1400  -32.6200
            32  O5x O    18.2330  -30.2877
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    5  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   21  28 1
            31   27  29 1
            32   28  30 1
            33   29  31 1
            34   27  20 1
            35   30  31 1
            36   27  32 2
///
ENTRY       D01923                      Drug
NAME        Semduramicin sodium (JAN/USAN);
            UK 61689-2;
            Aviax (TN)
FORMULA     C45H75O16. Na
EXACT_MASS  894.4953
MOL_WEIGHT  895.0572
SOURCE      Actinomadura roseorufa [TAX:1988]
REMARK      Chemical structure group: DG01222
EFFICACY    Coccidiostat
COMMENT     ionophore
DBLINKS     CAS: 119068-77-8
            PubChem: 7848985
            ChEBI: 32125
            LigandBox: D01923
            NIKKAJI: J596.951D
ATOM        62
            1   C1z C    25.5933  -20.3923
            2   O2x O    26.9295  -21.4018
            3   O2x O    24.9164  -21.5569
            4   C1x C    26.2641  -19.2160
            5   C1x C    24.9223  -19.2289
            6   C1z C    28.2845  -20.3864
            7   C1y C    23.5744  -21.5511
            8   C1x C    27.6063  -19.2160
            9   C1y C    23.5861  -19.2289
            10  C1y C    29.6267  -20.3864
            11  C1c C    22.8903  -22.7146
            12  C1y C    22.9091  -20.3864
            13  O1a O    22.9032  -18.0466
            14  O2x O    31.0166  -21.4018
            15  C1x C    30.2977  -19.2101
            16  C1y C    21.5425  -22.7146
            17  C1a C    23.5556  -23.8794
            18  C1a C    21.5542  -20.3747
            19  C1z C    32.3166  -20.3747
            20  C1x C    31.6397  -19.2101
            21  C1y C    20.8655  -23.8794
            22  C1y C    33.6657  -20.3747
            23  C1a C    32.9761  -19.2043
            24  C1y C    19.5177  -23.8794
            25  O2a O    21.5309  -25.0430
            26  O2x O    35.0370  -21.3305
            27  O1a O    18.8280  -25.0430
            28  C1y C    36.3501  -20.3690
            29  C1x C    35.6730  -19.2043
            30  C1y C    37.6919  -20.3690
            31  O2x O    38.3571  -21.5324
            32  C1y C    38.3757  -19.2043
            33  C1z C    39.7064  -21.5383
            34  C1x C    39.7121  -19.2101
            35  C1a C    37.6862  -18.0349
            36  C1y C    40.3831  -20.3806
            37  C1a C    41.0834  -21.5324
            38  O1a O    39.6933  -22.9164
            39  C1a C    41.7312  -20.3747
            40  O2a O    34.3075  -17.8522
            41  C1a C    28.2763  -21.9386
            42  C1y C    34.3710  -19.1898
            43  O2x O    20.8655  -21.4556
            44  C1z C    19.5177  -21.4556
            45  C1y C    18.8181  -22.6676
            46  C1a C    17.4241  -22.6676
            47  C1a C    20.8274  -26.2498
            48  C1b C    18.8318  -20.2680
            49  C6a C    19.5175  -19.0802
            50  O6a O    20.9221  -19.0801 #-
            51  O6a O    18.8302  -17.8901
            52  O1a O    18.1185  -21.4556
            53  C1y C    35.2969  -16.8627
            54  C1x C    36.6961  -16.8627
            55  C1x C    37.3958  -15.6509
            56  C1y C    36.6961  -14.4391
            57  C1y C    35.2969  -14.4391
            58  O2x O    34.5972  -15.6509
            59  C1a C    34.5807  -13.1978
            60  O2a O    37.3967  -13.2259
            61  C1a C    38.7633  -13.2261
            62  Z   Na   20.6500  -17.5700 #+
BOND        67
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    19  22 1
            10   19  23 1 #Down
            11   21  24 1
            12   21  25 1 #Down
            13   22  26 1
            14   22  42 1
            15   24  27 1 #Up
            16   26  28 1
            17   42  29 1
            18   28  30 1
            19   30  31 1
            20   30  32 1
            21   31  33 1
            22   32  34 1
            23   32  35 1 #Up
            24   33  36 1
            25   33  37 1 #Down
            26   33  38 1 #Up
            27   36  39 1 #Up
            28    6   8 1
            29    9  12 1
            30   19  20 1
            31   28  29 1
            32   34  36 1
            33    1   2 1 #Up
            34    1   3 1
            35    1   4 1 #Down
            36    1   5 1
            37    6   2 1
            38   42  40 1 #Up
            39    7   3 1
            40    4   8 1
            41    5   9 1
            42    6  41 1 #Down
            43    6  10 1
            44    7  11 1
            45    7  12 1
            46    9  13 1 #Up
            47   16  43 1
            48   43  44 1
            49   44  45 1
            50   24  45 1
            51   45  46 1
            52   25  47 1
            53   44  48 1 #Up
            54   48  49 1
            55   49  50 1
            56   49  51 2
            57   44  52 1 #Down
            58   53  40 1 #Down
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   53  58 1
            65   57  59 1 #Down
            66   56  60 1 #Up
            67   60  61 1
///
ENTRY       D01924                      Drug
NAME        Stearyl alcohol (JP18/NF)
FORMULA     C18H38O
EXACT_MASS  270.2923
MOL_WEIGHT  270.4937
REMARK      Product (mixture): D05332<JP>
EFFICACY    Pharmaceutic aid (emulsion adjunct)
COMMENT     Component of Hydrophilic petrolatum [DR:D05332]
DBLINKS     CAS: 112-92-5
            PubChem: 7848986
            ChEBI: 32154
            LigandBox: D01924
            NIKKAJI: J10.101J
ATOM        19
            1   O1a O    15.9733  -18.7774
            2   C1b C    17.1848  -18.0761
            3   C1b C    18.3962  -18.7774
            4   C1b C    19.6078  -18.0761
            5   C1b C    20.8193  -18.7774
            6   C1b C    22.0307  -18.0761
            7   C1b C    23.2423  -18.7774
            8   C1b C    24.4538  -18.0761
            9   C1b C    25.6652  -18.7774
            10  C1b C    26.8768  -18.0761
            11  C1b C    28.0883  -18.7774
            12  C1b C    29.2997  -18.0761
            13  C1b C    30.5113  -18.7774
            14  C1b C    31.7227  -18.0761
            15  C1b C    32.9342  -18.7774
            16  C1b C    34.1458  -18.0761
            17  C1b C    35.3572  -18.7774
            18  C1b C    36.5687  -18.0761
            19  C1a C    37.7842  -18.7759
BOND        18
            1     9  10 1
            2     2   3 1
            3    10  11 1
            4     5   6 1
            5    11  12 1
            6     1   2 1
            7    12  13 1
            8     6   7 1
            9    13  14 1
            10    3   4 1
            11   14  15 1
            12    7   8 1
            13   15  16 1
            14   16  17 1
            15    8   9 1
            16   17  18 1
            17    4   5 1
            18   18  19 1
///
ENTRY       D01925                      Drug
NAME        Taltirelin hydrate (JP18);
            Ceredist (TN)
FORMULA     C17H23N7O5. 4H2O
EXACT_MASS  477.2183
MOL_WEIGHT  477.4695
REMARK      Therapeutic category: 1190
            Product: D01925<JP>
EFFICACY    Thyrotropin-releasing hormone receptor agonist
COMMENT     Protirelin [DR:D00176] derivative
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     CAS: 201677-75-0
            PubChem: 7848987
            ChEBI: 157598
            LigandBox: D01925
ATOM        33
            1   O0  O    40.1647  -16.1057
            2   C8y C    32.5372  -14.9244
            3   C8x C    33.9309  -14.9002
            4   N5x N    34.3608  -13.5978
            5   C8x C    33.2329  -12.7797
            6   N4x N    32.1060  -13.5994
            7   C1x C    35.5832  -15.6951
            8   C1x C    36.0192  -17.0260
            9   C1y C    34.8831  -17.8521
            10  N1y N    33.7472  -17.0260
            11  C1x C    34.1829  -15.6951
            12  C5a C    32.5350  -17.7249
            13  C1c C    31.3257  -17.0246
            14  N1b N    30.1162  -17.7249
            15  C5a C    28.9068  -17.0246
            16  C1y C    27.6974  -17.7249
            17  N1x N    26.4863  -17.0275
            18  C5x C    25.2769  -17.7277
            19  N1y N    25.2786  -19.1252
            20  C5x C    26.4897  -19.8225
            21  C1x C    27.6991  -19.1223
            22  O5a O    28.9068  -15.6242
            23  C1b C    31.3257  -15.6242
            24  C5a C    34.8830  -19.2525
            25  O5a O    33.6703  -19.9526
            26  N1a N    36.0957  -19.9528
            27  O5a O    32.5337  -19.1252
            28  O5x O    24.0632  -17.0291
            29  C1a C    24.0666  -19.8269
            30  O5x O    26.4914  -21.2228
            31  O0  O    40.1647  -16.1057
            32  O0  O    40.1647  -16.1057
            33  O0  O    40.1647  -16.1057
BOND        31
            1    14  15 1
            2     4   5 2
            3    16  15 1 #Down
            4     5   6 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    16  17 1
            10   17  18 1
            11   18  19 1
            12   19  20 1
            13   20  21 1
            14   21  16 1
            15   11   7 1
            16   15  22 2
            17    6   2 1
            18   13  23 1 #Up
            19   23   2 1
            20   10  12 1
            21    9  24 1 #Up
            22   24  25 2
            23   12  13 1
            24   24  26 1
            25    2   3 2
            26   12  27 2
            27   13  14 1
            28   18  28 2
            29    3   4 1
            30   19  29 1
            31   20  30 2
BRACKET     1    38.0800  -17.1500   38.0800  -15.1900
            1    40.8100  -15.1900   40.8100  -17.1500
            1  4
  ORIGINAL  1    1
  REPEAT    1   31  32  33
///
ENTRY       D01926                      Drug
NAME        Temiverine hydrochloride hydrate (JAN);
            Urespan (TN)
FORMULA     C24H35NO3. HCl. H2O
EXACT_MASS  439.2489
MOL_WEIGHT  440.0158
EFFICACY    Overactive bladder agent
DBLINKS     CAS: 791115-04-3
            PubChem: 7848988
            ChEBI: 32189
            LigandBox: D01926
ATOM        30
            1   X   Cl   36.1188  -15.8819
            2   O0  O    36.3785  -13.4405
            3   C8x C    20.8600  -16.1700
            4   C8x C    20.8600  -17.5700
            5   C8x C    22.0724  -18.2700
            6   C8x C    23.2849  -17.5700
            7   C8y C    23.2849  -16.1700
            8   C8x C    22.0724  -15.4700
            9   C1x C    25.7097  -17.5700
            10  C1y C    25.7097  -16.1700
            11  C1d C    24.4973  -15.4700
            12  C1x C    26.9222  -18.2700
            13  C1x C    28.1346  -17.5700
            14  C1x C    28.1346  -16.1700
            15  C1x C    26.9222  -15.4700
            16  C7a C    24.4973  -14.0700
            17  O1a O    23.2849  -14.7700
            18  O7a O    25.7118  -13.3688
            19  O6a O    23.2869  -13.3712
            20  C1d C    25.7118  -11.9688
            21  C1a C    25.7118  -10.5688
            22  C1a C    24.2900  -11.9688
            23  C3b C    27.0900  -11.9689
            24  C3b C    28.4900  -11.9689
            25  C1b C    29.8900  -11.9689
            26  N1c N    30.5905  -13.1821
            27  C1b C    31.9898  -13.1821
            28  C1a C    32.6804  -14.3779
            29  C1b C    29.8999  -14.3781
            30  C1a C    28.4903  -14.3781
BOND        29
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     9  10 1
            8    10  11 1
            9     7  11 1
            10    9  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   16  18 1
            18   16  19 2
            19   18  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   23  24 3
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   26  29 1
            29   29  30 1
///
ENTRY       D01927                      Drug
NAME        Calcium diiodostearate (JAN)
FORMULA     (C18H33I2O2)2. Ca
EXACT_MASS  1110.0766
MOL_WEIGHT  1110.6027
EFFICACY    Supplement (iodine)
DBLINKS     CAS: 74988-01-5
            PubChem: 7848989
            ChEBI: 31339
            LigandBox: D01927
ATOM        45
            1   Z   Ca    5.9609  -12.5160 #2+
            2   C6a C    10.6400  -11.6900
            3   C1b C    11.8524  -12.3900
            4   O6a O     9.4276  -12.3900 #-
            5   C1b C    13.0479  -11.6996
            6   C1b C    14.2353  -12.3851
            7   C1b C    15.4265  -11.6971
            8   C1b C    16.6160  -12.3838
            9   C1b C    17.8061  -11.6965
            10  C1b C    18.9962  -12.3835
            11  C1c C    20.1860  -11.6963
            12  C1b C    21.3762  -12.3834
            13  C1b C    22.5660  -11.6962
            14  C1c C    23.7562  -12.3834
            15  C1b C    24.9460  -11.6962
            16  C1b C    26.1362  -12.3834
            17  C1b C    27.3260  -11.6962
            18  C1b C    28.5162  -12.3834
            19  C1b C    29.7060  -11.6962
            20  C1a C    30.8962  -12.3834
            21  X   I    20.1860  -10.2902
            22  X   I    23.7565  -13.7897
            23  O6a O    10.6400  -10.2900
            24  C6a C    10.6400  -11.6900
            25  C1b C    11.8524  -12.3900
            26  C1b C    13.0479  -11.6996
            27  C1b C    14.2353  -12.3851
            28  C1b C    15.4265  -11.6971
            29  C1b C    16.6160  -12.3838
            30  C1b C    17.8061  -11.6965
            31  C1b C    18.9962  -12.3835
            32  C1c C    20.1860  -11.6963
            33  C1b C    21.3762  -12.3834
            34  C1b C    22.5660  -11.6962
            35  C1c C    23.7562  -12.3834
            36  C1b C    24.9460  -11.6962
            37  C1b C    26.1362  -12.3834
            38  C1b C    27.3260  -11.6962
            39  C1b C    28.5162  -12.3834
            40  C1b C    29.7060  -11.6962
            41  C1a C    30.8962  -12.3834
            42  X   I    23.7565  -13.7897
            43  X   I    20.1860  -10.2902
            44  O6a O     9.4276  -12.3900 #-
            45  O6a O    10.6400  -10.2900
BOND        42
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   11  21 1
            20   14  22 1
            21    2  23 2
            22   24  25 1
            23   24  44 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   32  43 1
            41   35  42 1
            42   24  45 2
BRACKET     1     8.6800  -14.9800    8.6800   -9.1000
            1    33.1100   -9.1000   33.1100  -14.9800
            1  2
  ORIGINAL  1    2   3   5   6   7   8   9  10  11  12  13  14  15  16  17  18
            1   19  20  22  21   4  23
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41  42  43  44  45
///
ENTRY       D01928                      Drug
NAME        Calcium linoleate (JAN)
FORMULA     (C18H31O2)2. Ca
EXACT_MASS  598.4274
MOL_WEIGHT  598.9531
EFFICACY    Food additive (veterinary), Supplement (calcium)
DBLINKS     CAS: 19704-83-7
            PubChem: 7848990
            ChEBI: 31343
            LigandBox: D01928
            NIKKAJI: J52.180I
ATOM        41
            1   C1b C    25.7600  -18.1300
            2   C1b C    24.5000  -18.8300
            3   C6a C    23.3100  -18.1300
            4   O6a O    22.0500  -18.8300 #-
            5   O6a O    23.3100  -16.7300
            6   C1b C    26.9724  -18.8300
            7   C1b C    28.1849  -18.1300
            8   C1b C    29.3973  -18.8300
            9   C1b C    30.6097  -18.1300
            10  C1b C    31.8222  -18.8300
            11  C2b C    33.0346  -18.1300
            12  C2b C    34.4346  -18.1300
            13  C1b C    35.6524  -18.8300
            14  C2b C    36.8649  -18.1300
            15  C2b C    38.2649  -18.1300
            16  C1b C    39.5024  -18.8300
            17  C1b C    40.7149  -18.1300
            18  C1b C    41.9273  -18.8300
            19  C1b C    43.1397  -18.1300
            20  C1a C    44.3522  -18.8300
            21  Z   Ca   19.6700  -21.0700 #2+
            22  C1b C    25.9700  -21.9100
            23  C1b C    24.7100  -22.6100
            24  C6a C    23.5200  -21.9100
            25  O6a O    22.2600  -22.6100 #-
            26  O6a O    23.5200  -20.5100
            27  C1b C    27.1600  -22.6100
            28  C1b C    28.4200  -21.9100
            29  C1b C    29.6100  -22.6100
            30  C1b C    30.8000  -21.9100
            31  C1b C    32.0600  -22.6100
            32  C2b C    33.2500  -21.9100
            33  C2b C    34.6500  -21.9100
            34  C1b C    35.8400  -22.6100
            35  C2b C    37.1000  -21.9100
            36  C2b C    38.5000  -21.9100
            37  C1b C    39.6900  -22.6100
            38  C1b C    40.9500  -21.9100
            39  C1b C    42.1400  -22.6100
            40  C1b C    43.3300  -21.9100
            41  C1a C    44.5900  -22.6100
BOND        38
            1     3   4 1
            2     3   5 2
            3     1   2 1
            4     2   3 1
            5     1   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   24  25 1
            21   24  26 2
            22   22  23 1
            23   23  24 1
            24   22  27 1
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 2
            31   33  34 1
            32   34  35 1
            33   35  36 2
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   39  40 1
            38   40  41 1
///
ENTRY       D01929                      Drug
NAME        Tiotropium bromide hydrate (JAN);
            Tiotropium bromide monohydrate;
            Spiriva (TN)
FORMULA     C19H22NO4S2. Br. H2O
EXACT_MASS  489.0279
MOL_WEIGHT  490.4316
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 2259
            ATC code: R03BB04
            Product: D01929<JP/US>
            Product (mixture): D10744<JP/US>
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
            Asthma [DS:H00079]
COMMENT     Tropane derivative
TARGET      CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 411207-31-3
            PubChem: 7848991
            ChEBI: 32230
            LigandBox: D01929
ATOM        28
            1   C1y C    13.8431  -16.3485
            2   C1y C    13.2356  -17.4333
            3   C1y C    14.7557  -16.0447
            4   O2x O    12.1510  -16.3483
            5   C1y C    14.4507  -16.9126
            6   N2y N    13.7997  -15.0466 #+
            7   C1x C    16.3658  -16.0447
            8   C1x C    16.0998  -16.9126
            9   C1a C    12.5412  -14.4391
            10  C1y C    17.3148  -17.4768
            11  C1a C    13.7997  -13.7001
            12  O7a O    18.2669  -18.4289
            13  C7a C    19.6133  -18.4289
            14  O6a O    20.2804  -19.5842
            15  C1d C    20.2908  -17.2555
            16  C8y C    21.6291  -17.2556
            17  C8y C    19.6229  -16.0986
            18  S2x S    22.4284  -18.3560
            19  C8x C    23.7218  -17.9357
            20  C8x C    23.7219  -16.5757
            21  C8x C    22.4285  -16.1554
            22  O1a O    20.9640  -16.0894
            23  C8x C    18.2764  -16.0986
            24  S2x S    20.0390  -14.8181
            25  C8x C    18.9496  -14.0267
            26  C8x C    17.8604  -14.8181
            27  X   Br   10.4374  -12.8227 #-
            28  O0  O    26.8341  -17.6591
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    2   4 1 #Down
            11    5   6 1
            12    8  10 1
            13    6  11 1
            14   10  12 1
            15   12  13 1
            16   13  14 2
            17   13  15 1
            18   15  16 1
            19   15  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25   15  22 1
            26   17  23 2
            27   17  24 1
            28   24  25 1
            29   25  26 2
            30   23  26 1
///
ENTRY       D01930                      Drug
NAME        Tirilazad mesilate (JAN);
            Tirilazad mesylate;
            Freedox (TN)
FORMULA     C38H52N6O2. CH4SO3
EXACT_MASS  720.4033
MOL_WEIGHT  720.9641
REMARK      ATC code: N07XX01
            Chemical structure group: DG01007
EFFICACY    Cerebroprotective, Lipid peroxidation inhibitor
DBLINKS     CAS: 110101-67-2
            PubChem: 7848992
            ChEBI: 32233
            LigandBox: D01930
            NIKKAJI: J358.598K
ATOM        51
            1   C1x C    24.8960  -23.5968
            2   C1y C    24.8960  -22.2185
            3   C1y C    23.7065  -21.5294
            4   C8y C    23.6934  -11.8884
            5   N5x N    23.6934  -13.2667
            6   C8y C    24.8900  -13.9558
            7   C8x C    26.0795  -13.2667
            8   C8y C    26.0795  -11.8884
            9   N5x N    24.8900  -11.1993
            10  N1y N    22.5001  -11.1988
            11  N1y N    27.2734  -11.2003
            12  C1x C    22.4966   -9.7738
            13  C1x C    21.0088   -9.5330
            14  C1x C    20.3193  -10.7263
            15  C1x C    21.2408  -11.7511
            16  N1y N    24.8978  -15.3294
            17  C1x C    23.7050  -16.0200
            18  C1x C    23.7067  -17.3983
            19  N1y N    24.9012  -18.0859
            20  C1x C    26.0939  -17.3952
            21  C1x C    26.1387  -16.0170
            22  C1b C    24.9029  -19.4642
            23  C5a C    23.7102  -20.1549
            24  O5a O    22.5157  -19.4671
            25  C1a C    26.0901  -21.5303
            26  C1y C    22.5100  -23.5968
            27  C1z C    22.5100  -22.2185
            28  C1x C    21.3164  -21.5294
            29  C2x C    20.1229  -22.2185
            30  C1y C    21.3164  -24.2859
            31  C2y C    20.1230  -23.5965
            32  C1x C    20.1222  -26.3530
            33  C1x C    21.3159  -25.6642
            34  C2y C    18.9288  -25.6633
            35  C1z C    18.9337  -24.2920
            36  C2x C    17.7484  -23.6022
            37  C2x C    16.5117  -24.2836
            38  C5x C    16.5534  -25.6551
            39  C2x C    17.7387  -26.3450
            40  O5x O    15.3573  -26.3400
            41  C1a C    18.9251  -22.9077
            42  C1a C    22.5031  -20.8403
            43  C1x C    28.5916  -11.6669
            44  C1x C    29.4509  -10.5616
            45  C1x C    28.6652   -9.4029
            46  C1x C    27.3204   -9.7920
            47  S4a S    31.5417  -19.3011
            48  O1d O    31.6048  -17.9053
            49  O1d O    31.6048  -20.6968
            50  O1d O    32.9375  -19.3011
            51  C1a C    30.1460  -19.2939
BOND        57
            1     2   3 1
            2     3  27 1
            3    26   1 1
            4     2  25 1 #Down
            5    10  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    26  27 1
            10   27  28 1
            11   28  29 1
            12   29  31 2
            13   30  26 1
            14   15  10 1
            15    4   5 2
            16    5   6 1
            17    6   7 2
            18    7   8 1
            19   30  31 1
            20   31  35 1
            21   34  32 1
            22   32  33 1
            23   33  30 1
            24    8   9 2
            25    9   4 1
            26   16  17 1
            27   17  18 1
            28   18  19 1
            29   19  20 1
            30   34  35 1
            31   35  36 1
            32   36  37 2
            33   37  38 1
            34   38  39 1
            35   39  34 2
            36   20  21 1
            37   38  40 2
            38   21  16 1
            39   35  41 1 #Up
            40    6  16 1
            41   27  42 1 #Up
            42   19  22 1
            43    4  10 1
            44   22  23 1
            45    3  23 1 #Up
            46   23  24 2
            47    8  11 1
            48    1   2 1
            49   11  43 1
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   11  46 1
            54   47  48 2
            55   47  49 2
            56   47  50 1
            57   47  51 1
///
ENTRY       D01931                      Drug
NAME        Titanium dioxide (USP);
            Titanium oxide (JP18)
FORMULA     TiO2
EXACT_MASS  79.9378
MOL_WEIGHT  79.8658
REMARK      Same as: C13409
EFFICACY    Protectant (topical)
DBLINKS     CAS: 13463-67-7
            PubChem: 7848993
            ChEBI: 32234
            NIKKAJI: J95.266D
ATOM        3
            1   Z   Ti   24.8861  -17.8974
            2   O0  O    26.2861  -17.8974
            3   O0  O    23.4861  -17.8974
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D01932                      Drug
NAME        Transfluthrin (JAN)
FORMULA     C15H12Cl2F4O2
EXACT_MASS  370.015
MOL_WEIGHT  371.1542
REMARK      Same as: C13410
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 118712-89-3
            PubChem: 7848994
            ChEBI: 32253
            LigandBox: D01932
ATOM        23
            1   C8y C    34.8058  -18.1045
            2   C8y C    36.0161  -18.8051
            3   C8y C    37.2747  -18.1074
            4   C8x C    37.2063  -16.7089
            5   C8y C    36.0195  -16.0082
            6   C8y C    34.8075  -16.7060
            7   C1y C    28.5633  -18.1045
            8   C1y C    29.9647  -18.1045
            9   C1z C    29.2570  -16.8870
            10  C2b C    27.3517  -18.8085
            11  C2c C    26.1362  -18.1115
            12  X   Cl   24.9245  -18.8154
            13  X   Cl   26.1320  -16.7101
            14  C1a C    28.2590  -15.8892
            15  C1a C    30.2012  -15.9358
            16  C7a C    31.1750  -18.8051
            17  O7a O    32.3852  -18.1045
            18  C1b C    33.5954  -18.8051
            19  X   F    36.0211  -14.6068
            20  X   F    33.5946  -16.0040
            21  X   F    36.0844  -20.2065
            22  X   F    38.4408  -18.8095
            23  O6a O    31.1750  -20.2065
BOND        24
            1     5   6 2
            2    11  12 1
            3     6   1 1
            4    11  13 1
            5     9  14 1
            6     1   2 2
            7     9  15 1
            8     2   3 1
            9     8  16 1 #Down
            10    7   8 1
            11   16  17 1
            12   17  18 1
            13   18   1 1
            14    5  19 1
            15    3   4 2
            16    6  20 1
            17    7  10 1 #Up
            18    2  21 1
            19    4   5 1
            20    3  22 1
            21   10  11 2
            22   16  23 2
            23    9   7 1
            24    8   9 1
///
ENTRY       D01933                      Drug
NAME        Vatanidipine hydrochloride (JAN);
            AE 0047;
            Calbren (TN)
FORMULA     C41H42N4O6. 2HCl
EXACT_MASS  758.2638
MOL_WEIGHT  759.7173
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 133743-71-2
            PubChem: 7848995
            ChEBI: 32291
            LigandBox: D01933
ATOM        53
            1   C8y C    34.0474  -16.0465
            2   N1y N    35.2387  -16.7473
            3   C1x C    36.4300  -16.0465
            4   C1x C    37.6214  -16.7473
            5   N1y N    37.6214  -18.1488
            6   C1x C    36.4300  -18.8496
            7   C1x C    35.2387  -18.1488
            8   C1c C    38.8127  -18.8496
            9   C8y C    40.0741  -18.1488
            10  C8y C    38.8127  -20.2512
            11  C8x C    40.0741  -20.9520
            12  C8x C    40.0741  -22.3535
            13  C8x C    38.8127  -23.0543
            14  C8x C    37.6214  -22.3535
            15  C8x C    37.6214  -20.9520
            16  C8x C    40.0741  -16.7473
            17  C8x C    41.2654  -16.0465
            18  C8x C    42.4568  -16.7473
            19  C8x C    42.4568  -18.1488
            20  C8x C    41.2654  -18.8496
            21  C8x C    32.7860  -16.7473
            22  C8x C    31.5946  -16.0465
            23  C8y C    31.5946  -14.6449
            24  C8x C    32.7860  -13.9442
            25  C8x C    34.0474  -14.6449
            26  C1b C    30.4033  -13.9442
            27  C1b C    29.1419  -14.6449
            28  O7a O    27.9506  -13.9442
            29  C7a C    26.7592  -14.6449
            30  C2y C    25.4978  -13.9442
            31  O6a O    26.7592  -16.0465
            32  C1y C    24.3065  -14.6449
            33  C2y C    23.1152  -13.9442
            34  C2y C    23.1152  -12.5426
            35  N1x N    24.3065  -11.8418
            36  C2y C    25.4978  -12.5426
            37  C8y C    24.3065  -16.0465
            38  C8x C    25.4978  -16.7473
            39  C8y C    25.4978  -18.1488
            40  C8x C    24.3065  -18.8496
            41  C8x C    23.1152  -18.1488
            42  C8x C    23.1152  -16.7473
            43  C1a C    26.7592  -11.8418
            44  C1a C    21.8538  -11.8418
            45  N2b N    26.7592  -18.8496 #+
            46  O3a O    27.9506  -18.1488
            47  O3a O    26.7592  -20.2512 #-
            48  C7a C    21.8538  -14.6449
            49  O7a O    20.6624  -13.9442
            50  C1a C    19.4711  -14.6449
            51  O6a O    21.8538  -16.0465
            52  X   Cl   38.9200  -13.1600
            53  X   Cl   38.9200  -13.1600
BOND        56
            1     6   7 1
            2     7   2 1
            3     5   8 1
            4     8   9 1
            5     8  10 1
            6    10  11 2
            7    11  12 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  10 1
            12    9  16 2
            13   16  17 1
            14   17  18 2
            15   18  19 1
            16   19  20 2
            17   20   9 1
            18    1   2 1
            19    2   3 1
            20    3   4 1
            21    4   5 1
            22    5   6 1
            23    1  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28    1  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 1
            40   30  36 2
            41   32  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   37  42 1
            48   36  43 1
            49   34  44 1
            50   39  45 1
            51   45  46 2
            52   45  47 1
            53   33  48 1
            54   48  49 1
            55   49  50 1
            56   48  51 2
BRACKET     1    37.3800  -14.0000   37.3800  -12.2500
            1    39.6900  -12.2500   39.6900  -14.0000
            1  2
  ORIGINAL  1   52
  REPEAT    1   53
///
ENTRY       D01934                      Drug
NAME        Colestilan chloride (USAN);
            Colestilan (INN);
            Colestimide (JP18);
            Cholebine (TN)
FORMULA     (C7H13N2O. Cl)n
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      Therapeutic category: 2189
            ATC code: V03AE06
            Product: D01934<JP>
EFFICACY    Antihyperlipidemic, Bile acid sequestrant
COMMENT     Anion exchange resin
            Treatment of hyperphosphatemia and hypercholesterolemia in patients with chronic kidney disease on dialysis
TARGET      Bile acid [CPD:C01558]
INTERACTION  
DBLINKS     CAS: 95522-45-5
            PubChem: 7848996
            ChEBI: 31428
            LigandBox: D01934
            NIKKAJI: J2.152.507C
ATOM        13
            1   N4x N    10.0100  -21.7700
            2   C8x C    10.4300  -23.1000
            3   C8x C    11.8300  -23.1000
            4   N5y N    12.2500  -21.7700 #+
            5   C8y C    11.1300  -20.9300
            6   C1a C    11.1300  -19.5300
            7   Z   *     6.7200  -20.2300
            8   C1b C    13.4400  -21.0700
            9   C1c C    14.6300  -21.7700
            10  C1a C    15.8200  -21.0700
            11  O1a O    14.6300  -23.1700
            12  Z   *    18.5500  -22.6800
            13  X   Cl   13.9300  -19.9500 #-
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     1   7 1
            8     8   9 1
            9     8   4 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
BRACKET     1     8.4000  -24.3600    8.4000  -18.2000
            1    16.8000  -18.2000   16.8000  -24.3600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  13
  REPEAT    1 
///
ENTRY       D01935                      Drug
NAME        Vinorelbine tartrate (USP);
            Vinorelbine ditartrate (JAN);
            KW 2307;
            Navelbine (TN)
FORMULA     C45H54N4O8. (C4H6O6)2
EXACT_MASS  1078.427
MOL_WEIGHT  1079.1059
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4240
            ATC code: L01CA04
            Chemical structure group: DG00692
            Product (DG00692): D01935<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
  DISEASE   Non-small cell lung cancer [DS:H00014]
COMMENT     Semisynthetic vinblastine derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 125317-39-7
            PubChem: 7848997
            ChEBI: 32296
            LigandBox: D01935
            NIKKAJI: J533.816F
ATOM        77
            1   O6a O    21.2046  -10.0318
            2   C6a C    22.4151   -9.3310
            3   C1c C    23.6256  -10.0318
            4   C1c C    24.8360   -9.3310
            5   C6a C    26.0465  -10.0318
            6   O6a O    27.2570   -9.3310
            7   O6a O    22.4151   -7.9294
            8   O1a O    23.6256  -11.4334
            9   O1a O    24.8360   -7.9294
            10  O6a O    26.0465  -11.4334
            11  C1z C     7.4200  -11.4800
            12  C8y C     6.3000  -10.7100
            13  C1x C     8.6800  -10.7100
            14  C7a C     7.0700  -12.7400
            15  C8y C     6.3000   -9.3100
            16  N4x N     5.1800  -11.3400
            17  C1y C     8.6800   -9.4500
            18  O7a O     5.6000  -13.2300
            19  O6a O     7.9100  -13.7900
            20  C8y C     3.9900   -9.3100
            21  C8y C     3.9900  -10.7100
            22  C1x C     7.5600   -8.8200
            23  C1a C     4.7600  -14.6300
            24  C8x C     2.8000   -8.6800
            25  C8x C     2.8000  -11.3400
            26  N1y N     7.5600   -7.5600
            27  C8x C     1.7500   -9.3100
            28  C8x C     1.7500  -10.7100
            29  C1x C     8.6800   -6.7900
            30  C2y C     9.8000   -7.4200
            31  C2x C     9.8000   -8.6100
            32  C1b C    11.0600   -6.7200
            33  C1a C    12.2500   -7.4200
            34  C1x C     6.3000   -7.9100
            35  C1z C    14.9800  -13.6500
            36  C1y C    16.1000  -12.9500
            37  C1y C    14.9800  -14.9100
            38  C1x C    14.1400  -12.5300
            39  C1z C    17.2200  -13.6500
            40  N1y N    16.1000  -11.6200
            41  C1z C    16.1000  -15.6100
            42  N1y N    13.8600  -15.6100
            43  C8y C    12.7400  -14.9100
            44  C1x C    14.7700  -11.6200
            45  C1y C    17.2200  -14.9100
            46  C2x C    18.4100  -12.9500
            47  C1b C    18.3400  -14.2800
            48  C1x C    17.2200  -10.9900
            49  C7a C    17.0100  -16.7300
            50  O1a O    15.6100  -17.5000
            51  C1a C    13.8600  -16.9400
            52  O7a O    20.5800  -16.2400
            53  C2x C    18.4100  -11.6200
            54  C1a C    19.4600  -13.6500
            55  O7a O    17.0100  -18.0600
            56  O6a O    18.3400  -16.2400
            57  C1a C    18.2000  -18.7600
            58  C1a C    23.0300  -16.2400
            59  C7a C    21.7700  -15.5400
            60  O6a O    21.7700  -14.1400
            61  C8y C    12.7400  -13.6500
            62  C8x C    11.6200  -13.0200
            63  C8x C    11.6200  -15.6100
            64  C8y C    10.5000  -13.6500
            65  C8y C    10.5000  -14.9800
            66  O2a O     9.3800  -15.6100
            67  C1a C     8.2600  -14.9800
            68  O6a O    21.2046  -10.0318
            69  C6a C    22.4151   -9.3310
            70  C1c C    23.6256  -10.0318
            71  C1c C    24.8360   -9.3310
            72  C6a C    26.0465  -10.0318
            73  O6a O    27.2570   -9.3310
            74  O6a O    26.0465  -11.4334
            75  O1a O    24.8360   -7.9294
            76  O1a O    23.6256  -11.4334
            77  O6a O    22.4151   -7.9294
BOND        83
            1    11  12 1
            2    11  13 1
            3    11  14 1 #Up
            4    12  15 2
            5    12  16 1
            6    13  17 1
            7    14  18 1
            8    14  19 2
            9    15  20 1
            10   16  21 1
            11   17  22 1
            12   17  31 1
            13   18  23 1
            14   20  24 1
            15   21  25 1
            16   26  22 1
            17   24  27 2
            18   25  28 2
            19   26  29 1
            20   20  21 2
            21   30  29 1
            22   27  28 1
            23   30  31 2
            24   30  32 1
            25   32  33 1
            26   15  34 1
            27   26  34 1 #Up
            28   35  36 1
            29   35  37 1
            30   35  38 1 #Up
            31   36  39 1
            32   36  40 1
            33   37  41 1
            34   37  42 1
            35   38  44 1
            36   39  45 1
            37   39  46 1
            38   39  47 1 #Down
            39   40  48 1
            40   41  49 1 #Down
            41   41  50 1 #Up
            42   42  51 1
            43   45  52 1 #Up
            44   46  53 2
            45   47  54 1
            46   49  55 1
            47   40  44 1
            48   41  45 1
            49   42  43 1
            50   48  53 1
            51   49  56 2
            52   55  57 1
            53   58  59 1
            54   52  59 1
            55   59  60 2
            56   61  62 1
            57   43  63 1
            58   62  64 2
            59   63  65 2
            60   65  66 1
            61   66  67 1
            62   64  65 1
            63   61  35 1
            64   61  43 2
            65   11  64 1 #Down
            66    1   2 1
            67    2   3 1
            68    3   4 1
            69    4   5 1
            70    5   6 1
            71    2   7 2
            72    3   8 1 #Up
            73    4   9 1 #Up
            74    5  10 2
            75   68  69 1
            76   69  70 1
            77   70  71 1
            78   71  72 1
            79   72  73 1
            80   69  77 2
            81   70  76 1 #Up
            82   71  75 1 #Up
            83   72  74 2
BRACKET     1    19.8800  -12.1800   19.8800   -7.0000
            1    28.7000   -7.0000   28.7000  -12.1800
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7
  REPEAT    1   70  71  72  73  74  75  76  77  78  79
///
ENTRY       D01936                      Drug
NAME        Gallium citrate Ga 67 (USP);
            Gallium (67Ga) citrate (INN);
            Gallium (67Ga) citrate injection (JP18);
            Neoscan (TN)
FORMULA     C6H5O7. Ga
EXACT_MASS  255.9317
MOL_WEIGHT  258.8227
REMARK      Therapeutic category: 4300
            ATC code: V09HX01
            Product: D01936<JP/US>
EFFICACY    Diagnostic aid (tumor, inflammaotry), Radioactive agent
COMMENT     Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 41183-64-6
            PubChem: 7848998
            ChEBI: 31645
            LigandBox: D01936
            NIKKAJI: J320.019A
ATOM        14
            1   C1d C    20.8955  -14.7290
            2   C1b C    19.6842  -15.4252
            3   C1b C    22.1067  -15.4193
            4   C6a C    21.5859  -13.5118
            5   O1a O    20.1873  -13.5118
            6   C6a C    18.4787  -14.7348
            7   C6a C    22.0950  -16.8179
            8   O6a O    20.8778  -12.2947 #-
            9   O6a O    22.9903  -13.5118
            10  O6a O    17.2676  -15.4369 #-
            11  O6a O    18.4670  -13.3363
            12  O6a O    23.3063  -17.5201 #-
            13  O6a O    20.8778  -17.5141
            14  Z   Ga   25.7980  -13.5257 #3+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       D01937                      Drug
NAME        Zanamivir hydrate (JAN);
            Relenza (TN)
FORMULA     C12H20N4O7. xH2O
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AH01
            Chemical structure group: DG00664
            Product (DG00664): D00902<US> D01937<JP>
EFFICACY    Antiviral, Neuraminidase inhibitor
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
DBLINKS     PubChem: 7848999
            ChEBI: 32307
            LigandBox: D01937
ATOM        24
            1   C2x C    23.0865  -17.1533
            2   C1y C    23.0865  -18.5372
            3   C1y C    24.2889  -19.2325
            4   C1y C    25.4771  -18.5372
            5   O2x O    25.4771  -17.1533
            6   C2y C    24.2889  -16.4648
            7   N1b N    21.8905  -19.2325
            8   C2c C    20.6943  -18.5372
            9   N1a N    19.4982  -19.2325
            10  N2a N    20.6943  -17.1533
            11  C6a C    24.2904  -15.0809
            12  O6a O    25.4838  -14.3870
            13  O6a O    23.0918  -14.3841
            14  N1b N    24.2904  -21.0312
            15  C5a C    23.0918  -21.7212
            16  C1a C    23.0937  -23.1051
            17  C1c C    26.6679  -19.2255
            18  C1c C    27.8640  -18.5302
            19  C1b C    29.0601  -19.2184
            20  O1a O    30.2563  -18.5231
            21  O1a O    27.8609  -17.1463
            22  O1a O    26.6696  -20.6094
            23  O5a O    21.8918  -21.0342
            24  O0  O    31.5700  -21.7700
BOND        23
            1    11  12 1
            2     5   6 1
            3    11  13 2
            4     6   1 2
            5     3  14 1 #Down
            6    14  15 1
            7     2   7 1 #Up
            8    15  16 1
            9     7   8 1
            10    4  17 1
            11    1   2 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15    2   3 1
            16   19  20 1
            17    8  10 2
            18   18  21 1 #Down
            19    3   4 1
            20   17  22 1 #Up
            21    6  11 1
            22   15  23 2
            23    4   5 1
BRACKET     1    29.5400  -22.7500   29.5400  -20.8600
            1    32.1300  -20.8600   32.1300  -22.7500
            1  x
  ORIGINAL  1   25
  REPEAT    1 
///
ENTRY       D01938                      Drug
NAME        Pyrithione zinc (USAN/INN);
            Zinc pyrithione (JAN);
            Sebulon shampoo (TN)
FORMULA     (C5H4NOS)2. Zn
EXACT_MASS  315.9319
MOL_WEIGHT  317.7217
REMARK      Same as: C13427
            ATC code: D11AX12
EFFICACY    Antibacterial, Antifungal, Antiseborrheic
DBLINKS     CAS: 13463-41-7
            PubChem: 7849000
            ChEBI: 32076
            LigandBox: D01938
            NIKKAJI: J10.212A
ATOM        17
            1   C8x C     6.2300  -11.8300
            2   C8x C     6.2300  -13.2300
            3   C8x C     7.4200  -13.9300
            4   C8y C     8.6800  -13.2300
            5   N4y N     8.6800  -11.8300
            6   C8x C     7.4200  -11.1300
            7   O1b O     9.8700  -11.1300 #-
            8   S0  S     9.8700  -13.9300
            9   O1b O    13.8600  -13.9300 #-
            10  C8x C    17.5000  -13.2300
            11  C8x C    17.5000  -11.8300
            12  C8x C    16.3100  -11.1300
            13  C8y C    15.0500  -11.8300
            14  N4y N    15.0500  -13.2300
            15  C8x C    16.3100  -13.9300
            16  S0  S    13.8600  -11.1300
            17  Z   Zn   11.4970  -12.5428 #2+
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     4   8 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 2
            15   14   9 1
            16   13  16 2
///
ENTRY       D01939                      Drug
NAME        Ziprasidone hydrochloride (USP);
            Ziprasidone hydrochloride hydrate (JAN);
            Geodon (TN)
FORMULA     C21H21ClN4OS. HCl. H2O
EXACT_MASS  466.0997
MOL_WEIGHT  467.4119
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      ATC code: N05AE04
            Chemical structure group: DG00892
            Product (DG00892): D01939<US> D02100<US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 138982-67-9
            PubChem: 7849001
            ChEBI: 32314
            LigandBox: D01939
ATOM        30
            1   X   Cl   31.8552  -16.3528
            2   O0  O    32.0673  -19.1818
            3   C8y C    16.1889  -14.5797
            4   C8y C    14.9309  -15.1854
            5   N1y N    17.3536  -15.2786
            6   N5x N    16.1889  -13.1821
            7   C8y C    13.9992  -14.1139
            8   C8x C    14.5117  -16.4899
            9   C1x C    17.3535  -16.6763
            10  C1x C    18.6115  -14.5797
            11  S2x S    14.6514  -12.9026
            12  C8x C    12.6015  -14.3934
            13  C8x C    13.1605  -16.7695
            14  C1x C    18.5649  -17.3751
            15  C1x C    19.7762  -15.2786
            16  C8x C    12.1822  -15.7911
            17  N1y N    19.7762  -16.6763
            18  C1b C    21.0342  -17.3286
            19  C1b C    22.1523  -16.6297
            20  C8y C    23.3636  -17.2820
            21  C8x C    24.5749  -16.6763
            22  C8y C    23.3636  -18.7262
            23  C8y C    25.7863  -17.3286
            24  C8x C    24.5749  -19.4251
            25  X   Cl   22.1523  -19.4251
            26  C8y C    25.7863  -18.7262
            27  C1x C    27.1374  -16.9092
            28  N1x N    27.0907  -19.1921
            29  C5x C    27.9294  -18.0274
            30  O5x O    29.3270  -18.0273
BOND        32
            1     3   4 1
            2     3   5 1
            3     3   6 2
            4     4   7 2
            5     4   8 1
            6     5   9 1
            7     5  10 1
            8     6  11 1
            9     7  12 1
            10    8  13 2
            11    9  14 1
            12   10  15 1
            13   12  16 2
            14   14  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 2
            19   20  22 1
            20   21  23 1
            21   22  24 2
            22   22  25 1
            23   23  26 2
            24   23  27 1
            25   26  28 1
            26   27  29 1
            27   29  30 2
            28    7  11 1
            29   13  16 1
            30   15  17 1
            31   24  26 1
            32   28  29 1
///
ENTRY       D01940            Mixture   Drug
NAME        Meglumine sodium amidotrizoate (JP18);
            Meglumine diatrizoate and sodium diatrizoate;
            Urovision;
            Cystografin (TN);
            MD 50 (TN)
FORMULA     C11H9I3N2O4. C7H17NO5. C11H8I3N2O4. Na
EXACT_MASS  1444.6319
MOL_WEIGHT  1445.0225
COMPONENT   Diatrizoate meglumine [DR:D02015], Diatrizoate sodium [DR:D01013]
REMARK      Same as: C13429
            Therapeutic category: 7211 7214
            ATC code: V08AA01
            Chemical structure group: DG01172
            Product (DG01172): D01940<JP/US> D02015<US>
EFFICACY    Diagnostic aid (radiopaque contrast agent)
COMMENT     Indicated for retrograde cystourethrography
INTERACTION  
DBLINKS     CAS: 8064-12-8
            PubChem: 7849002
            ChEBI: 31813
            LigandBox: D01940
            NIKKAJI: J535.131F
ATOM        54
            1   C8y C    29.2013  -16.4325
            2   C8y C    29.2013  -15.0323
            3   C8y C    30.4149  -17.1326
            4   N1b N    27.9878  -17.1326
            5   C8y C    30.4149  -14.3323
            6   X   I    27.9819  -14.3264
            7   C8y C    31.6284  -16.4384
            8   X   I    30.4089  -18.5328
            9   C5a C    26.7742  -16.4442
            10  C8y C    31.6284  -15.0382
            11  C6a C    30.4149  -12.9321
            12  N1b N    32.8420  -17.1269
            13  C1a C    25.5724  -17.1385
            14  O5a O    26.7684  -15.0382
            15  X   I    32.8420  -14.3207
            16  O6a O    29.2013  -12.2320
            17  O6a O    31.6284  -12.2320 #-
            18  C5a C    34.0495  -16.4268
            19  C1a C    35.2572  -17.1209
            20  O5a O    34.0438  -15.0265
            21  Z   Na   33.8098  -12.1798 #+
            22  C8y C    25.1412   -9.4218
            23  C8y C    26.3567   -8.7673
            24  C8y C    26.3567   -7.3648
            25  C8y C    25.1879   -6.6635
            26  C8y C    23.9724   -7.3648
            27  C8y C    23.9724   -8.7206
            28  N1b N    22.7101   -9.4218
            29  X   I    22.7569   -6.6168
            30  C6a C    25.1879   -5.2610
            31  O6a O    26.4035   -4.5597
            32  O6a O    23.9724   -4.5597
            33  X   I    27.5723   -6.6635
            34  N1b N    27.5723   -9.4686
            35  X   I    25.1412  -10.8244
            36  C5a C    21.4946   -8.6738
            37  C1a C    20.2791   -9.3751
            38  O5a O    21.4946   -7.2713
            39  C5a C    28.7878   -8.7673
            40  C1a C    30.0033   -9.4686
            41  O5a O    28.7878   -7.3648
            42  C1a C    31.4039   -7.2335
            43  N1b N    32.6179   -6.5331
            44  C1b C    33.8319   -7.2335
            45  C1c C    35.0459   -6.5331
            46  C1c C    36.2599   -7.2335
            47  C1c C    37.4739   -6.5331
            48  C1c C    38.6879   -7.1868
            49  C1b C    39.8553   -6.4864
            50  O1a O    41.0692   -7.1868
            51  O1a O    35.0459   -5.1323
            52  O1a O    36.2599   -8.6342
            53  O1a O    37.4272   -5.1323
            54  O1a O    38.6879   -8.6342
BOND        52
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   27  22 2
            27   27  28 1
            28   26  29 1
            29   25  30 1
            30   30  31 1
            31   30  32 2
            32   24  33 1
            33   23  34 1
            34   22  35 1
            35   28  36 1
            36   36  37 1
            37   36  38 2
            38   34  39 1
            39   39  40 1
            40   39  41 2
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   45  51 1 #Down
            50   46  52 1 #Down
            51   47  53 1 #Down
            52   48  54 1 #Up
BRACKET     1    23.6600  -18.9000   23.6600  -11.7600
            1    36.8900  -11.7600   36.8900  -18.9000
            1  1 #GEN
            2    18.6200  -11.2700   18.6200   -3.7100
            2    42.0700   -3.7100   42.0700  -11.2700
            2  1 #GEN
///
ENTRY       D01941                      Drug
NAME        Poloxamer (NF);
            Lutrol F (TN)
FORMULA     (C3H6O. C2H4O)n
EFFICACY    Pharmaceutic aid (emulsifying, ointment base, suppository base, surfactant, tablet binder, tablet coating)
DBLINKS     CAS: 106392-12-5
            PubChem: 7849003
            ChEBI: 32026
            LigandBox: D01941
ATOM        7
            1   C1x C    27.9128  -17.4909
            2   C1y C    29.3110  -17.4909
            3   O2x O    28.6049  -16.2762
            4   C1a C    30.5229  -18.1881
            5   C1x C    34.5577  -17.4202
            6   C1x C    35.9559  -17.4202
            7   O2x O    35.2497  -16.2057
BOND        7
            1     3   2 1
            2     2   4 1
            3     1   2 1
            4     1   3 1
            5     5   6 1
            6     5   7 1
            7     7   6 1
BRACKET     1    27.1600  -19.1800   27.1600  -15.1200
            1    36.6800  -15.1200   36.6800  -19.1800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7
  REPEAT    1 
///
ENTRY       D01942                      Drug
NAME        Chlorobutanol (JP18/NF/INN);
            Chloretone (TN)
FORMULA     C4H7Cl3O
EXACT_MASS  175.9562
MOL_WEIGHT  177.4568
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      ATC code: A04AD04
EFFICACY    Anesthetic (local), Sedative-hypnotic, Pharmaceutic aid (antimicrobial preservative)
INTERACTION  
DBLINKS     CAS: 57-15-8
            PubChem: 7849004
            LigandBox: D01942
            NIKKAJI: J1.380C
ATOM        8
            1   X   Cl   18.9000  -15.1900
            2   C1d C    20.3000  -15.1900
            3   C1d C    21.7000  -15.1900
            4   C1a C    23.1000  -15.1900
            5   O1a O    21.7000  -13.7900
            6   C1a C    21.7000  -16.5900
            7   X   Cl   20.3000  -13.7900
            8   X   Cl   20.3000  -16.5900
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     3   6 1
            6     2   7 1
            7     2   8 1
///
ENTRY       D01943                      Drug
NAME        Canrenoate potassium (USAN);
            Potassium canrenoate (JP18);
            Soldactone (TN)
FORMULA     C22H29O4. K
EXACT_MASS  396.1703
MOL_WEIGHT  396.5616
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
             DG01885  Potassium-sparing diuretic
REMARK      Therapeutic category: 2133
            ATC code: C03DA02
            Product: D01943<JP>
EFFICACY    Antihypertensive, Diuretic, Aldosterone antagonist
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 2181-04-6
            PubChem: 7849005
            LigandBox: D01943
            NIKKAJI: J7.352K
ATOM        27
            1   C1x C    12.3998  -16.4177
            2   C5x C    12.3998  -17.7762
            3   C2x C    13.5763  -18.4554
            4   C2y C    14.7527  -17.7762
            5   C1z C    14.7527  -16.4177
            6   C1x C    13.5763  -15.7384
            7   C2x C    15.9292  -18.4554
            8   C2x C    17.1057  -17.7762
            9   C1y C    17.1057  -16.4177
            10  C1y C    15.9292  -15.7384
            11  C1y C    18.2822  -15.7384
            12  C1z C    18.2822  -14.3800
            13  C1x C    17.1057  -13.7007
            14  C1x C    15.9292  -14.3800
            15  C1x C    20.6351  -15.7384
            16  C1x C    20.6351  -14.3800
            17  C1z C    19.4587  -13.7007
            18  O1a O    19.4639  -12.3422
            19  C1b C    20.6412  -13.0215
            20  C1b C    21.9997  -13.0215
            21  C6a C    22.6910  -11.8239
            22  O6a O    24.0748  -11.8237 #-
            23  O6a O    21.9819  -10.5959
            24  C1a C    18.2834  -12.9821
            25  C1a C    14.7338  -15.0371
            26  O5x O    11.1783  -18.4813
            27  Z   K    26.0167  -11.9000 #+
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   17  19 1 #Down
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   12  24 1 #Up
            28    5  25 1 #Up
            29    2  26 2
///
ENTRY       D01944                      Drug
NAME        Cinepazide maleate (JAN)
FORMULA     C22H31N3O5. C4H4O4
EXACT_MASS  533.2373
MOL_WEIGHT  533.5708
REMARK      ATC code: C04AX27
EFFICACY    Vasodilator
DBLINKS     CAS: 26328-04-1
            PubChem: 7849006
            LigandBox: D01944
            NIKKAJI: J358.610C
ATOM        38
            1   C8y C    18.2942  -17.8530
            2   C8y C    18.2942  -19.2527
            3   C8x C    19.5065  -19.9527
            4   C8y C    20.7187  -19.2527
            5   C8x C    20.7187  -17.8530
            6   C8y C    19.5065  -17.1531
            7   O2a O    19.5065  -15.7533
            8   O2a O    17.0821  -17.1531
            9   O2a O    17.0821  -19.9527
            10  C2b C    21.9310  -19.9527
            11  C2b C    23.1432  -19.2527
            12  C5a C    24.3554  -19.9527
            13  N1y N    25.5677  -19.2527
            14  C1x C    25.5677  -17.8530
            15  C1x C    26.7799  -19.9527
            16  C1x C    27.9922  -19.2527
            17  N1y N    27.9922  -17.8530
            18  C1x C    26.7799  -17.1531
            19  O5a O    30.4166  -19.2527
            20  C5a C    30.4166  -17.8530
            21  C1b C    29.2044  -17.1531
            22  N1y N    31.6288  -17.1531
            23  O5a O    24.3554  -21.3524
            24  C1a C    15.8832  -19.2607
            25  C1a C    17.0821  -15.7520
            26  C1a C    20.6927  -15.0682
            27  C1x C    31.6288  -15.7531
            28  C1x C    32.9603  -17.5857
            29  C1x C    33.7832  -16.4531
            30  C1x C    32.9603  -15.3205
            31  C6a C    32.6603  -21.5608
            32  C2b C    31.9848  -20.3952
            33  O6a O    32.0603  -22.8018
            34  O6a O    34.0118  -21.5545
            35  C2b C    30.3668  -20.4014
            36  C6a C    29.6973  -21.5730
            37  O6a O    28.3458  -21.5730
            38  O6a O    30.3793  -22.8079
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
            20   19  20 2
            21   20  21 1
            22   17  21 1
            23   20  22 1
            24   12  23 2
            25    9  24 1
            26    8  25 1
            27    7  26 1
            28   22  27 1
            29   22  28 1
            30   28  29 1
            31   29  30 1
            32   27  30 1
            33   31  32 1
            34   31  33 1
            35   31  34 2
            36   32  35 2
            37   35  36 1
            38   36  37 1
            39   36  38 2
///
ENTRY       D01945                      Drug
NAME        Lead acetate (JAN);
            Lead acetate trihydrate;
            Lead acetate (TN)
FORMULA     (C2H3O2)2. 3H2O. Pb
EXACT_MASS  380.0349
MOL_WEIGHT  379.3339
REMARK      Therapeutic category: 2644
            Product: D01945<JP>
EFFICACY    Astringent
COMMENT     Lead compound
DBLINKS     CAS: 6080-56-4
            PubChem: 7849007
            ChEBI: 31767
            LigandBox: D01945
            NIKKAJI: J99.076K
ATOM        12
            1   C6a C    30.4499  -19.7165
            2   O6a O    31.6628  -20.4162 #-
            3   C1a C    29.2370  -20.4162
            4   O6a O    30.4499  -18.3170
            5   Z   Pb   24.4719  -19.4037 #2+
            6   O0  O    36.2600  -19.6000
            7   C6a C    30.4499  -19.7165
            8   O6a O    31.6628  -20.4162 #-
            9   C1a C    29.2370  -20.4162
            10  O6a O    30.4499  -18.3170
            11  O0  O    36.2600  -19.6000
            12  O0  O    36.2600  -19.6000
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     7   8 1
            5     7   9 1
            6     7  10 2
BRACKET     1    27.3700  -21.2800   27.3700  -17.6400
            1    32.6200  -17.6400   32.6200  -21.2800
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1    7   8   9  10
            2    34.2300  -20.3700   34.2300  -18.6900
            2    36.9600  -18.6900   36.9600  -20.3700
            2  3
  ORIGINAL  2    6
  REPEAT    2   11  12
///
ENTRY       D01946                      Drug
NAME        Oxitropium bromide (JAN/INN);
            Tersigan (TN)
FORMULA     C19H26NO4. Br
EXACT_MASS  411.1045
MOL_WEIGHT  412.318
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: R03BB02
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative, Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 30286-75-0
            PubChem: 7849008
            LigandBox: D01946
            NIKKAJI: J364.407C
ATOM        25
            1   C1y C    14.1638  -11.1808
            2   C1y C    14.4919  -10.0091
            3   C1y C    15.3355  -10.8996
            4   C1y C    15.6636   -9.7279
            5   N2y N    14.3982   -8.4156 #+
            6   C1x C    17.2102  -10.8996
            7   C1x C    16.9290   -9.7279
            8   C1y C    18.2413  -11.4620
            9   O7a O    19.3193  -12.3525
            10  C7a C    20.5379  -12.3525
            11  C1c C    21.1472  -11.2745
            12  O6a O    21.1472  -13.4773
            13  C8y C    22.3658  -11.2745
            14  C1b C    20.5379  -10.2434
            15  O1a O    21.1472   -9.1655
            16  C8x C    23.0720  -12.4982
            17  C8x C    24.4720  -12.4985
            18  C8x C    25.1722  -11.2862
            19  C8x C    24.4661  -10.0625
            20  C8x C    23.0661  -10.0622
            21  C1a C    13.6491   -7.2314
            22  C1b C    13.1689   -9.0283
            23  C1a C    11.9962   -8.2518
            24  O2x O    12.9533  -10.4573
            25  X   Br   18.2000   -7.4200 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1 #Down
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 1
            25   22  23 1
            26    1  24 1
            27    2  24 1
///
ENTRY       D01947                      Drug
NAME        Glyceryl monostearate (JP18/NF)
FORMULA     C21H42O4
EXACT_MASS  358.3083
MOL_WEIGHT  358.5558
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 31566-31-1
            PubChem: 7849009
            ChEBI: 170064 75557
            LigandBox: D01947
            NIKKAJI: J231.634J
ATOM        25
            1   C1b C    13.3000  -30.0300
            2   C1c C    14.5124  -30.7300
            3   O1a O    12.0876  -30.7300
            4   C1b C    15.7079  -30.0396
            5   O1a O    14.5125  -32.1298
            6   O7a O    16.8953  -30.7251
            7   C7a C    18.0865  -30.0371
            8   C1b C    19.2760  -30.7238
            9   O6a O    18.0865  -28.6303
            10  C1b C    20.4661  -30.0365
            11  C1b C    21.6562  -30.7235
            12  C1b C    22.8460  -30.0363
            13  C1b C    24.0362  -30.7234
            14  C1b C    25.2260  -30.0362
            15  C1b C    26.4162  -30.7234
            16  C1b C    27.6060  -30.0362
            17  C1b C    28.7962  -30.7234
            18  C1b C    29.9860  -30.0362
            19  C1b C    31.1762  -30.7234
            20  C1b C    32.3660  -30.0362
            21  C1b C    33.5562  -30.7234
            22  C1b C    34.7460  -30.0362
            23  C1b C    35.9362  -30.7234
            24  C1b C    37.1260  -30.0362
            25  C1a C    38.3162  -30.7234
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
///
ENTRY       D01948                      Drug
NAME        Dexamethasone valerate (JAN);
            Dexamethasone 17-valerate;
            DV-17;
            Voalla ointment (TN)
FORMULA     C27H37FO6
EXACT_MASS  476.2574
MOL_WEIGHT  476.5775
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 2646
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 33755-46-3
            PubChem: 7849010
            LigandBox: D01948
            NIKKAJI: J67.028F
ATOM        34
            1   C2x C    14.8604  -19.2419
            2   C5x C    14.8604  -20.6015
            3   C2x C    16.0379  -21.2814
            4   C2y C    17.2153  -20.6015
            5   C1z C    17.2153  -19.2419
            6   C2x C    16.0379  -18.5620
            7   C1x C    18.3928  -21.2814
            8   C1x C    19.5703  -20.6015
            9   C1y C    19.5703  -19.2419
            10  C1z C    18.3928  -18.5620
            11  C1y C    20.7478  -18.5620
            12  C1z C    20.7478  -17.2024
            13  C1x C    19.5703  -16.5225
            14  C1y C    18.3928  -17.2024
            15  C1x C    23.1028  -18.5620
            16  C1y C    23.1028  -17.2024
            17  C1z C    21.9253  -16.5225
            18  C5a C    21.9306  -14.8129
            19  C1b C    20.7531  -14.1331
            20  O1a O    19.5756  -14.7195
            21  O5a O    23.1236  -14.1271
            22  O7a O    23.1363  -15.8333
            23  C7a C    24.9581  -15.8333
            24  O6a O    25.6590  -17.0472
            25  C1b C    25.6590  -14.6193
            26  C1b C    27.0609  -14.6193
            27  C1b C    27.7612  -13.4063
            28  C1a C    29.1566  -13.4063
            29  C1a C    24.5273  -17.1841
            30  X   F    18.4084  -19.9867
            31  O5x O    13.6486  -21.3012
            32  C1a C    17.1938  -17.8381
            33  O1a O    17.1832  -16.5039
            34  C1a C    20.7438  -15.8762
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   19  20 1
            24   18  21 2
            25   17  22 1 #Down
            26   22  23 1
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   16  29 1 #Down
            33   10  30 1 #Down
            34    2  31 2
            35    5  32 1 #Up
            36   14  33 1 #Up
            37   12  34 1 #Up
///
ENTRY       D01949                      Drug
NAME        Cefaloglycin (JAN);
            Cephaloglycin anhdyous
FORMULA     C18H19N3O6S
EXACT_MASS  405.0995
MOL_WEIGHT  405.425
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
REMARK      Same as: C13440
            Chemical structure group: DG01205
EFFICACY    Antibacterial
COMMENT     Semisynthetic cephalosporin: narrow spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 3577-01-3
            PubChem: 7849011
            ChEBI: 34613
            LigandBox: D01949
            NIKKAJI: J3.406A
ATOM        28
            1   C1y C    29.7938  -14.8853
            2   N1y N    29.7938  -16.2838
            3   C2y C    31.0049  -16.9829
            4   C2y C    32.2161  -16.2838
            5   C1x C    32.2161  -14.8853
            6   S2x S    31.0049  -14.1860
            7   C1y C    28.3952  -14.8853
            8   C5x C    28.3952  -16.2838
            9   N1b N    27.1841  -14.1860
            10  C5a C    25.9728  -14.8853
            11  O5a O    25.9728  -16.2838
            12  O5x O    27.1841  -16.9829
            13  C1c C    24.7617  -14.1860
            14  C1b C    33.4459  -16.9941
            15  C6a C    31.0049  -18.3813
            16  O6a O    29.7770  -19.0904
            17  O6a O    32.1991  -19.0709
            18  C8y C    23.5310  -14.8969
            19  C8x C    22.3214  -14.1985
            20  C8x C    21.1117  -14.8969
            21  C8x C    21.1117  -16.2937
            22  C8x C    22.3214  -16.9921
            23  C8x C    23.5310  -16.2937
            24  N1a N    24.7617  -12.7829
            25  O7a O    34.6620  -16.2922
            26  C7a C    35.8729  -16.9916
            27  C1a C    37.0528  -16.3106
            28  O6a O    35.8731  -18.4096
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
///
ENTRY       D01950                      Drug
NAME        Dimethylaminoethyl reserpilinate dihydrochloride (JAN);
            Paratensiol
FORMULA     C26H35N3O5. 2HCl
EXACT_MASS  541.211
MOL_WEIGHT  542.4951
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
REMARK      Same as: C13441
EFFICACY    Antihypertensive
COMMENT     Rauwolfia alkaloid
INTERACTION  
DBLINKS     CAS: 3735-84-0
            PubChem: 7849012
            ChEBI: 34716
            LigandBox: D01950
            NIKKAJI: J220.212C
ATOM        36
            1   C8y C    24.0800  -11.3400
            2   C8y C    24.0800  -12.7400
            3   C8x C    25.3400  -13.4400
            4   C8y C    26.5300  -12.7400
            5   C8y C    26.5300  -11.3400
            6   C8x C    25.3400  -10.6400
            7   N4x N    27.8600  -13.2300
            8   C8y C    28.7000  -12.0400
            9   C8y C    27.8600  -10.9200
            10  O2a O    22.8900  -10.6400
            11  C1a C    21.6300  -11.3400
            12  O2a O    22.8900  -13.4400
            13  C1a C    21.6300  -12.7400
            14  C1y C    30.0999  -12.0198
            15  C1x C    30.8263  -13.2369
            16  N1y N    30.7738  -10.8128
            17  C1x C    32.1999  -10.7929
            18  C1x C    30.0491   -9.5984
            19  C1x C    28.6303   -9.6190
            20  C1y C    32.1999  -13.2168
            21  C1y C    32.9111  -11.9859
            22  C2y C    32.9234  -14.4286
            23  C1y C    34.3000  -11.9664
            24  O2x O    35.0186  -13.1715
            25  C2x C    34.3363  -14.3927
            26  C7a C    32.2462  -15.6580
            27  O7a O    30.8700  -15.6860
            28  O6a O    32.9865  -16.8828
            29  C1a C    34.9813  -10.7470
            30  C1b C    30.1973  -16.9078
            31  C1b C    28.7700  -16.9362
            32  N1c N    28.0927  -18.1652
            33  C1a C    26.6700  -18.1930
            34  C1a C    28.8259  -19.3784
            35  X   Cl   23.5200  -16.0300
            36  X   Cl   23.5200  -16.0300
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13    2  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   18  19 1
            21   19   9 1
            22   15  20 1
            23   17  21 1
            24   20  22 1
            25   21  23 1
            26   21  20 1
            27   23  24 1
            28   24  25 1
            29   22  25 2
            30   22  26 1
            31   26  27 1
            32   26  28 2
            33   23  29 1 #Down
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   32  34 1
BRACKET     1    22.0500  -16.8000   22.0500  -15.0500
            1    24.2900  -15.0500   24.2900  -16.8000
            1  2
  ORIGINAL  1   38
  REPEAT    1   39
///
ENTRY       D01951                      Drug
NAME        Todralazine hydrochloride
FORMULA     C11H12N4O2. HCl
EXACT_MASS  268.0727
MOL_WEIGHT  268.6995
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      Chemical structure group: DG01944
EFFICACY    Vasodilator
DBLINKS     CAS: 3778-76-5
            PubChem: 7849013
            LigandBox: D01951
            NIKKAJI: J243.905K
ATOM        18
            1   C8x C    26.0151  -17.8022
            2   C8x C    26.0151  -19.2021
            3   C8x C    27.2274  -19.9021
            4   C8y C    28.4396  -19.2021
            5   C8y C    28.4396  -17.8022
            6   C8x C    27.2274  -17.1023
            7   C8x C    29.6520  -19.9021
            8   N5x N    30.8643  -19.2021
            9   N5x N    30.8643  -17.8022
            10  C8y C    29.6520  -17.1023
            11  N1b N    29.6520  -15.7024
            12  N1b N    30.8670  -15.0025
            13  C7a C    32.0793  -15.7024
            14  O7a O    33.2917  -15.0025
            15  C1b C    34.5040  -15.7024
            16  C1a C    35.7163  -15.0025
            17  O6a O    32.0793  -17.1023
            18  X   Cl   37.2607  -17.5690
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2
///
ENTRY       D01952                      Drug
NAME        L-Methylephedrine hydrochloride (JAN)
FORMULA     C11H17NO. HCl
EXACT_MASS  215.1077
MOL_WEIGHT  215.7197
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      Chemical structure group: DG01229
            Product (DG01229): D02109<JP>
EFFICACY    Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 38455-90-2
            PubChem: 7849014
            LigandBox: D01952
            NIKKAJI: J299.262K
ATOM        14
            1   C8x C    26.1800  -17.1500
            2   C8x C    26.1800  -18.5500
            3   C8x C    27.3700  -19.3200
            4   C8x C    28.5600  -18.5500
            5   C8y C    28.5600  -17.1500
            6   C8x C    27.3700  -16.4500
            7   C1c C    29.8200  -16.4500
            8   C1c C    31.0100  -17.1500
            9   N1c N    32.2000  -16.4500
            10  C1a C    33.4600  -17.1500
            11  C1a C    31.0100  -18.5500
            12  O1a O    29.8200  -15.0500
            13  C1a C    32.2000  -15.0500
            14  X   Cl   37.9400  -16.9400
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Up
            12    7  12 1 #Up
            13    9  13 1
///
ENTRY       D01953                      Drug
NAME        Estradiol benzoate (JP18/USP);
            Ovahormon (TN)
FORMULA     C25H28O3
EXACT_MASS  376.2038
MOL_WEIGHT  376.488
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C13444
            ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
            Product (mixture): D04459<US> D04465<JP>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estorogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 50-50-0
            PubChem: 7849015
            ChEBI: 77006
            LigandBox: D01953
            NIKKAJI: J4.439C
ATOM        28
            1   C1x C    24.1622  -14.9985
            2   C1y C    24.1622  -16.3696
            3   C1y C    25.3496  -17.0552
            4   C1y C    26.5371  -16.3696
            5   C1z C    26.5371  -14.9985
            6   C1x C    25.3496  -14.3129
            7   C8y C    22.9748  -17.0552
            8   C8y C    22.9748  -18.4263
            9   C1x C    24.1622  -19.1118
            10  C1x C    25.3496  -18.4263
            11  C8x C    21.7873  -16.3696
            12  C8x C    20.5999  -17.0552
            13  C8y C    20.5999  -18.4263
            14  C8x C    21.7873  -19.1118
            15  C1x C    28.9119  -16.3696
            16  C1x C    28.9119  -14.9985
            17  C1y C    27.7245  -14.3129
            18  O7a O    19.4099  -19.1118
            19  C7a C    18.2224  -18.4263
            20  C8y C    17.0350  -19.1118
            21  O6a O    18.2224  -17.0552
            22  C8x C    15.8455  -18.4252
            23  C8x C    14.6581  -19.1108
            24  C8x C    14.6581  -20.4819
            25  C8x C    15.8476  -21.1685
            26  C8x C    17.0350  -20.4830
            27  O1a O    27.7272  -12.9418
            28  C1a C    26.5389  -13.6273
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17    4  15 1
            18   15  16 1
            19   16  17 1
            20    5  17 1
            21   13  18 1
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   20  26 1
            31   17  27 1 #Up
            32    5  28 1 #Up
///
ENTRY       D01954                      Drug
NAME        Sulfaphenazole (JAN/INN);
            Sulphaphenazole;
            Sulfabid (TN)
FORMULA     C15H14N4O2S
EXACT_MASS  314.0837
MOL_WEIGHT  314.3623
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED08 S01AB05
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 526-08-9
            PubChem: 7849016
            ChEBI: 77780
            LigandBox: D01954
            NIKKAJI: J2.062A
ATOM        22
            1   C8x C    28.0605  -16.3729
            2   C8y C    28.0605  -17.7748
            3   C8x C    29.2745  -18.4758
            4   C8x C    30.4886  -17.7748
            5   C8y C    30.4886  -16.3729
            6   C8x C    29.2745  -15.6720
            7   S4a S    31.7045  -15.6720
            8   N1b N    32.9186  -16.3729
            9   C8y C    34.1326  -15.6720
            10  N4y N    35.2730  -16.4894
            11  N5x N    36.4072  -15.6612
            12  C8x C    35.9702  -14.3266
            13  C8x C    34.5657  -14.3299
            14  C8y C    35.2760  -17.8770
            15  C8x C    34.0839  -18.5689
            16  C8x C    34.0871  -19.9708
            17  C8x C    35.3028  -20.6690
            18  C8x C    36.4950  -19.9770
            19  C8x C    36.4917  -18.5752
            20  O3c O    32.9204  -14.9710
            21  O3c O    30.4904  -14.9710
            22  N1a N    26.8463  -18.4758
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    7  20 2
            23    7  21 2
            24    2  22 1
///
ENTRY       D01955                      Drug
NAME        Aclatonium napadisilate (JAN);
            Abovis (TN)
FORMULA     (C10H20NO4)2. C10H6O6S2
EXACT_MASS  722.239
MOL_WEIGHT  722.8212
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
REMARK      Chemical structure group: DG01291
EFFICACY    Prokinetic, Muscarinic acetylcholine receptor agonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 55077-30-0
            PubChem: 7849017
            LigandBox: D01955
            NIKKAJI: J345.185B
ATOM        48
            1   C1a C    22.9603  -17.8200
            2   C7a C    24.1631  -17.1256
            3   O7a O    25.3661  -17.8200
            4   C1c C    26.5688  -17.1256
            5   C7a C    27.7717  -17.8200
            6   O7a O    28.9744  -17.1256
            7   C1b C    30.1773  -17.8200
            8   C1b C    31.3800  -17.1256
            9   N1d N    32.5829  -17.8200 #+
            10  C1a C    34.0636  -16.9172
            11  O6a O    24.1631  -15.7366
            12  C1a C    26.5688  -15.7366
            13  O6a O    27.7717  -19.2089
            14  C1a C    31.3872  -18.5145
            15  C1a C    33.7946  -18.5145
            16  C8x C    38.2200  -16.8000
            17  C8x C    38.2200  -18.2000
            18  C8x C    39.4100  -18.9000
            19  C8y C    40.6000  -18.2000
            20  C8y C    40.6000  -16.8000
            21  C8y C    39.4100  -16.1000
            22  C8y C    41.7900  -18.9000
            23  C8x C    43.0500  -18.2000
            24  C8x C    43.0500  -16.8000
            25  C8x C    41.7900  -16.1000
            26  S4a S    39.4100  -14.7000
            27  S4a S    41.7900  -20.3000
            28  O1d O    41.7900  -21.7000 #-
            29  O1d O    43.1900  -20.3000
            30  O1d O    40.3900  -20.3000
            31  O1d O    39.4100  -13.3000 #-
            32  O1d O    38.0100  -14.7000
            33  O1d O    40.7400  -14.7000
            34  C1a C    22.9603  -17.8200
            35  C7a C    24.1631  -17.1256
            36  O7a O    25.3661  -17.8200
            37  C1c C    26.5688  -17.1256
            38  C7a C    27.7717  -17.8200
            39  O7a O    28.9744  -17.1256
            40  C1b C    30.1773  -17.8200
            41  C1b C    31.3800  -17.1256
            42  N1d N    32.5829  -17.8200 #+
            43  C1a C    34.0636  -16.9172
            44  C1a C    31.3872  -18.5145
            45  C1a C    33.7946  -18.5145
            46  O6a O    27.7717  -19.2089
            47  C1a C    26.5688  -15.7366
            48  O6a O    24.1631  -15.7366
BOND        47
            1    16  17 2
            2    17  18 1
            3    18  19 2
            4    19  20 1
            5    20  21 2
            6    16  21 1
            7    19  22 1
            8    22  23 2
            9    23  24 1
            10   24  25 2
            11   20  25 1
            12   21  26 1
            13   22  27 1
            14   27  28 1
            15   27  29 2
            16   27  30 2
            17   26  31 1
            18   26  32 2
            19   26  33 2
            20    1   2 1
            21    2   3 1
            22    3   4 1
            23    4   5 1
            24    5   6 1
            25    6   7 1
            26    7   8 1
            27    8   9 1
            28    9  10 1
            29    2  11 2
            30    4  12 1
            31    5  13 2
            32    9  14 1
            33    9  15 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   35  48 2
            44   37  47 1
            45   38  46 2
            46   42  44 1
            47   42  45 1
BRACKET     1    21.1400  -19.9500   21.1400  -14.4200
            1    35.9100  -14.4200   35.9100  -19.9500
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  14  15  13  12  11
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
///
ENTRY       D01956                      Drug
NAME        Sofalcone (JAN);
            Solon (TN)
FORMULA     C27H30O6
EXACT_MASS  450.2042
MOL_WEIGHT  450.5235
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Product: D01956<JP>
EFFICACY    Anti-ulcerative, Mucosal protectant
INTERACTION  
DBLINKS     CAS: 64506-49-6
            PubChem: 7849018
            ChEBI: 135732
            LigandBox: D01956
            NIKKAJI: J23.624A
ATOM        33
            1   C8x C    22.1638  -19.5039
            2   C8y C    22.1638  -20.9036
            3   C8x C    23.3760  -21.6034
            4   C8x C    24.5883  -20.9036
            5   C8y C    24.5883  -19.5039
            6   C8x C    23.3760  -18.8040
            7   O2a O    20.9516  -21.6034
            8   C1b C    19.7395  -20.9036
            9   C2b C    18.5273  -21.6034
            10  C2c C    17.3151  -20.9036
            11  C1a C    16.1029  -21.6034
            12  C1a C    17.3151  -19.5039
            13  C2b C    25.8022  -18.8040
            14  C2b C    27.0144  -19.5039
            15  C5a C    28.2266  -18.8040
            16  C8y C    29.4388  -19.5039
            17  C8x C    29.4388  -20.9036
            18  C8x C    30.6509  -21.6034
            19  C8y C    31.8631  -20.9036
            20  C8x C    31.8631  -19.5039
            21  C8y C    30.6509  -18.8040
            22  O2a O    33.0807  -21.6034
            23  C1b C    34.2929  -20.9036
            24  C2b C    35.5050  -21.6034
            25  C2c C    36.7172  -20.9036
            26  C1a C    37.9294  -21.6034
            27  C1a C    36.7172  -19.5039
            28  O2a O    30.6586  -17.4043
            29  C1b C    31.8723  -16.7072
            30  C6a C    31.8755  -15.3074
            31  O6a O    33.0892  -14.6103
            32  O6a O    30.6585  -14.6012
            33  O5a O    28.2266  -17.4077
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   10  12 1
            13    5  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   25  27 1
            29   21  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   15  33 2
///
ENTRY       D01957                      Drug
NAME        Bemegride (JAN/INN);
            Megibal (TN)
FORMULA     C8H13NO2
EXACT_MASS  155.0946
MOL_WEIGHT  155.1943
REMARK      ATC code: R07AB05
EFFICACY    Stimulant (central), Diagnostic
COMMENT     Piperidinedione derivative
DBLINKS     CAS: 64-65-3
            PubChem: 7849019
            LigandBox: D01957
            NIKKAJI: J1.404D
ATOM        11
            1   N1x N    14.3500  -14.9800
            2   C5x C    14.3500  -16.3800
            3   C1x C    15.5624  -17.0800
            4   C1z C    16.7749  -16.3800
            5   C1x C    16.7749  -14.9800
            6   C5x C    15.5624  -14.2800
            7   O5x O    15.5624  -12.8802
            8   O5x O    13.1376  -17.0800
            9   C1a C    16.7749  -17.7800
            10  C1b C    18.1749  -16.3800
            11  C1a C    18.8810  -15.1568
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    4  10 1
            11   10  11 1
///
ENTRY       D01958                      Drug
NAME        Indenolol hydrochloride (JP18)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Chemical structure group: DG01323
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 81789-85-7
            PubChem: 7849020
            LigandBox: D01958
            NIKKAJI: J2.222.735A
ATOM        19
            1   X   Cl   26.2296  -16.2296
            2   O2a O    15.6693  -16.8370
            3   C1b C    16.8844  -16.1361
            4   C1c C    18.0993  -16.8370
            5   C1b C    19.3143  -16.1361
            6   N1b N    20.5293  -16.8370
            7   O1a O    18.0993  -18.2389
            8   C1c C    21.7443  -16.1361
            9   C1a C    22.9592  -16.8370
            10  C1a C    21.7443  -14.7342
            11  C8y C    15.6693  -18.2370
            12  C8y C    14.4509  -18.9402
            13  C8y C    14.4507  -20.3402
            14  C8x C    15.6631  -21.0404
            15  C8x C    16.8815  -20.3371
            16  C8x C    16.8816  -18.9371
            17  C2x C    13.1194  -18.5075
            18  C2x C    12.2964  -19.6400
            19  C1x C    13.1192  -20.7727
BOND        19
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     4   7 1 #Up
            6     6   8 1
            7     8   9 1
            8     8  10 1
            9     2  11 1
            10   11  12 2
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   11  16 1
            15   13  12 1
            16   12  17 1
            17   17  18 2
            18   18  19 1
            19   13  19 1
///
ENTRY       D01959                      Drug
NAME        Tannic acid (JP18/USP);
            Tannic acid (TN)
FORMULA     C76H52O46
EXACT_MASS  1700.173
MOL_WEIGHT  1701.1985
REMARK      Same as: C13452
            Product (mixture): D04684<JP>
EFFICACY    Astringent
INTERACTION  
DBLINKS     CAS: 1401-55-4
            PubChem: 7849021
            ChEBI: 75211
            LigandBox: D01959
            NIKKAJI: J203.735A
ATOM        122
            1   C1y C    25.0082  -16.0019
            2   C1y C    25.0082  -17.4014
            3   O2x O    26.2212  -18.1011
            4   C1y C    27.4340  -17.4014
            5   C1y C    27.4340  -16.0019
            6   C1y C    26.2212  -15.3021
            7   O7a O    28.6469  -15.3021
            8   C7a C    29.8598  -16.0019
            9   C8y C    31.0727  -15.3021
            10  C8x C    32.2855  -16.0019
            11  C8y C    33.4985  -15.3021
            12  C8y C    33.4985  -13.9027
            13  C8y C    32.2855  -13.2029
            14  C8x C    31.0727  -13.9027
            15  O7a O    34.7113  -16.0019
            16  C7a C    35.9242  -15.3021
            17  C8y C    37.1371  -16.0019
            18  O6a O    35.9242  -13.9027
            19  C8x C    37.1371  -17.4014
            20  C8y C    38.3500  -18.1011
            21  C8y C    39.5628  -17.4014
            22  C8y C    39.5628  -16.0019
            23  C8x C    38.3500  -15.3021
            24  O1a O    38.3500  -19.5006
            25  O1a O    40.7758  -18.1011
            26  O1a O    40.7758  -15.3021
            27  O1a O    34.7113  -13.2029
            28  O1a O    32.2855  -11.8034
            29  O6a O    29.8598  -17.4014
            30  O7a O    26.2212  -13.9027
            31  C7a C    27.4340  -13.2029
            32  C8y C    27.4340  -11.8034
            33  C8x C    28.6469  -11.1037
            34  C8y C    28.6469   -9.7042
            35  C8y C    27.4340   -9.0045
            36  C8y C    26.2212   -9.7042
            37  C8x C    26.2212  -11.1037
            38  O7a O    29.8598   -9.0045
            39  C7a C    29.8598   -7.6050
            40  C8y C    31.0727   -6.9052
            41  C8x C    32.2855   -7.6050
            42  C8y C    33.4985   -6.9052
            43  C8y C    33.4985   -5.5058
            44  C8y C    32.2855   -4.8060
            45  C8x C    31.0727   -5.5058
            46  O1a O    34.7113   -4.8060
            47  O1a O    32.2855   -3.4065
            48  O1a O    34.7113   -7.6050
            49  O6a O    28.6469   -6.9052
            50  O1a O    27.4340   -7.6050
            51  O1a O    25.0082   -9.0045
            52  O6a O    28.6469  -13.9027
            53  O7a O    23.7954  -15.3021
            54  C7a C    23.7954  -13.9027
            55  C8y C    22.5825  -13.2029
            56  C8x C    22.5825  -11.8034
            57  C8y C    21.3695  -11.1037
            58  C8y C    20.1567  -11.8034
            59  C8y C    20.1567  -13.2029
            60  C8x C    21.3695  -13.9027
            61  O6a O    25.0082  -13.2029
            62  O1a O    18.9438  -13.9027
            63  O1a O    18.9438  -11.1037
            64  O7a O    21.3695   -9.7042
            65  C7a C    20.1567   -9.0045
            66  C8y C    20.1567   -7.6050
            67  C8x C    21.3695   -6.9052
            68  C8y C    21.3695   -5.5058
            69  C8y C    20.1567   -4.8060
            70  C8y C    18.9438   -5.5058
            71  C8x C    18.9438   -6.9052
            72  O6a O    18.9438   -9.7042
            73  O1a O    20.1567   -3.4065
            74  O1a O    22.5825   -4.8060
            75  O1a O    17.7309   -4.8060
            76  O7a O    23.7954  -18.1011
            77  C7a C    22.5825  -17.4014
            78  C8y C    21.3695  -18.1011
            79  C8x C    20.1567  -17.4014
            80  C8y C    18.9438  -18.1011
            81  C8y C    18.9438  -19.5006
            82  C8y C    20.1567  -20.2003
            83  C8x C    21.3695  -19.5006
            84  O7a O    17.7309  -17.4014
            85  C7a C    16.5180  -18.1011
            86  C8y C    15.3052  -17.4014
            87  C8x C    15.3052  -16.0019
            88  C8y C    14.0922  -15.3021
            89  C8y C    12.8794  -16.0019
            90  C8y C    12.8794  -17.4014
            91  C8x C    14.0922  -18.1011
            92  O1a O    17.7309  -20.2003
            93  O1a O    20.1567  -21.5998
            94  O6a O    22.5825  -16.0019
            95  O6a O    16.5180  -19.5006
            96  O1a O    11.6665  -15.3021
            97  O1a O    14.0922  -13.9027
            98  O1a O    11.6665  -18.1011
            99  C1b C    28.6469  -18.1011
            100 O7a O    28.6469  -19.5006
            101 C7a C    27.4340  -20.2003
            102 C8y C    27.4340  -21.5998
            103 O6a O    26.2212  -19.5006
            104 C8x C    26.2212  -22.2996
            105 C8y C    26.2212  -23.6990
            106 C8y C    27.4340  -24.3988
            107 C8y C    28.6469  -23.6990
            108 C8x C    28.6469  -22.2996
            109 O7a O    25.0082  -24.3988
            110 C7a C    25.0082  -25.7983
            111 C8y C    23.7954  -26.4980
            112 C8x C    22.5825  -25.7983
            113 C8y C    21.3695  -26.4980
            114 C8y C    21.3695  -27.8975
            115 C8y C    22.5825  -28.5972
            116 C8x C    23.7954  -27.8975
            117 O1a O    20.1567  -28.5972
            118 O1a O    22.5825  -29.9967
            119 O1a O    20.1567  -25.7983
            120 O6a O    26.2212  -26.4980
            121 O1a O    27.4340  -25.7983
            122 O1a O    29.8598  -24.3988
BOND        132
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   20  24 1
            27   21  25 1
            28   22  26 1
            29   12  27 1
            30   13  28 1
            31    8  29 2
            32    6  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   34  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   40  45 1
            50   43  46 1
            51   44  47 1
            52   42  48 1
            53   39  49 2
            54   35  50 1
            55   36  51 1
            56   31  52 2
            57    1  53 1
            58   53  54 1
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   55  60 1
            66   54  61 2
            67   59  62 1
            68   58  63 1
            69   57  64 1
            70   64  65 1
            71   65  66 1
            72   66  67 2
            73   67  68 1
            74   68  69 2
            75   69  70 1
            76   70  71 2
            77   66  71 1
            78   65  72 2
            79   69  73 1
            80   68  74 1
            81   70  75 1
            82    2  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 2
            86   79  80 1
            87   80  81 2
            88   81  82 1
            89   82  83 2
            90   78  83 1
            91   80  84 1
            92   84  85 1
            93   85  86 1
            94   86  87 2
            95   87  88 1
            96   88  89 2
            97   89  90 1
            98   90  91 2
            99   86  91 1
            100  81  92 1
            101  82  93 1
            102  77  94 2
            103  85  95 2
            104  89  96 1
            105  88  97 1
            106  90  98 1
            107   4  99 1
            108  99 100 1
            109 100 101 1
            110 101 102 1
            111 101 103 2
            112 102 104 2
            113 104 105 1
            114 105 106 2
            115 106 107 1
            116 107 108 2
            117 102 108 1
            118 105 109 1
            119 109 110 1
            120 110 111 1
            121 111 112 2
            122 112 113 1
            123 113 114 2
            124 114 115 1
            125 115 116 2
            126 111 116 1
            127 114 117 1
            128 115 118 1
            129 113 119 1
            130 110 120 2
            131 106 121 1
            132 107 122 1
///
ENTRY       D01960                      Drug
NAME        Cresol (JP18/NF)
FORMULA     C6H3O(R1)(R2)(R3)
REMARK      Product (mixture): D04842<JP> D04861<JP> D06417<JP>
EFFICACY    Disinfectant
COMMENT     o-Cresol (R1 = -CH3, R2 = -H, R3 = -H) [CPD:C01542]
            m-Cresol (R1 = -H, R2 = -CH3, R3 = -H) [CPD:C01467] [DR:D04951]
            p-Cresol (R1 = -H, R2 = -H, R3 = -CH3) [CPD:C01468]
DBLINKS     CAS: 1319-77-3
            PubChem: 7849022
            NIKKAJI: J203.499I
ATOM        10
            1   C8x C    14.4892  -18.6888
            2   C8x C    14.4892  -20.0887
            3   C8y C    15.7015  -20.7886
            4   C8y C    16.9140  -20.0887
            5   C8y C    16.9140  -18.6888
            6   C8y C    15.7015  -17.9889
            7   O1a O    15.7015  -16.5890
            8   Z   R#   18.1277  -17.9881
            9   Z   R#   18.1463  -20.8005
            10  Z   R#   15.7014  -22.1898
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    3  10 1
///
ENTRY       D01961                      Drug
NAME        Cefmatilen hydrochloride hydrate (JAN)
FORMULA     C15H14N8O5S4. HCl. H2O
EXACT_MASS  567.9842
MOL_WEIGHT  569.0585
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 154776-45-1
            PubChem: 7849023
            LigandBox: D01961
ATOM        34
            1   X   Cl   18.9475  -22.5840
            2   O0  O    22.7693  -22.5840
            3   C1y C    24.9642  -18.8244
            4   N1y N    24.9642  -20.2176
            5   C2y C    26.1709  -20.9141
            6   C2y C    27.3774  -20.2176
            7   C1x C    27.3774  -18.8244
            8   S2x S    26.1709  -18.1278
            9   C1y C    23.5709  -18.8244
            10  C5x C    23.5709  -20.2176
            11  N1b N    22.3646  -18.1278
            12  C5a C    21.1579  -18.8244
            13  O5a O    21.1579  -20.2176
            14  O5x O    22.3646  -20.9141
            15  C2c C    19.9513  -18.1278
            16  S2a S    28.6025  -20.9253
            17  C8y C    18.7255  -18.8360
            18  C8x C    17.5918  -18.0031
            19  S2x S    16.4446  -18.8225
            20  C8y C    16.8694  -20.2367
            21  N5x N    18.2790  -20.1782
            22  N2b N    19.9512  -16.7132
            23  C6a C    26.1709  -22.3240
            24  O6a O    27.3881  -23.0267
            25  O6a O    24.9553  -23.0259
            26  C1b C    29.7773  -20.2478
            27  S2a S    30.9814  -20.9437
            28  C8y C    32.1674  -20.2598
            29  C8x C    32.1674  -18.8579
            30  N4x N    33.5006  -20.6930
            31  N5x N    34.3246  -19.5588
            32  N5x N    33.5006  -18.4247
            33  N1a N    16.0634  -21.3682
            34  O1b O    21.1554  -16.0179
BOND        35
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     3   9 1
            8     9  10 1
            9     4  10 1
            10    9  11 1 #Up
            11   11  12 1
            12   12  13 2
            13   10  14 2
            14   12  15 1
            15    6  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   17  21 1
            22   15  22 2
            23    5  23 1
            24   23  24 1
            25   23  25 2
            26   16  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 2
            30   28  30 1
            31   30  31 1
            32   31  32 2
            33   29  32 1
            34   20  33 1
            35   22  34 1
///
ENTRY       D01962                      Drug
NAME        Simetride (JAN)
FORMULA     C28H38N2O6
EXACT_MASS  498.273
MOL_WEIGHT  498.6111
REMARK      Product (mixture): D07611<JP>
EFFICACY    Analgesic
DBLINKS     CAS: 154-82-5
            PubChem: 7849024
            LigandBox: D01962
            NIKKAJI: J10.216D
ATOM        36
            1   C8x C    15.0931  -16.0732
            2   C8y C    15.0931  -17.4728
            3   C8x C    16.3051  -18.1726
            4   C8y C    17.5172  -17.4728
            5   C8y C    17.5172  -16.0732
            6   C8x C    16.3051  -15.3734
            7   O2a O    18.7311  -15.3734
            8   C1b C    19.9432  -16.0732
            9   C5a C    21.1552  -15.3734
            10  N1y N    22.3674  -16.0732
            11  C1x C    22.3674  -17.4728
            12  C1x C    23.5795  -18.1726
            13  N1y N    24.7915  -17.4728
            14  C1x C    24.7915  -16.0732
            15  C1x C    23.5795  -15.3734
            16  C5a C    26.0091  -18.1726
            17  C1b C    27.2211  -17.4728
            18  O2a O    28.4332  -18.1726
            19  C8y C    29.6453  -17.4728
            20  C8y C    30.8601  -18.1741
            21  C8x C    32.0721  -17.4743
            22  C8y C    32.0721  -16.0747
            23  C8x C    30.8574  -15.3734
            24  C8x C    29.6453  -16.0732
            25  O2a O    30.8601  -19.5722
            26  C1a C    29.6493  -20.2712
            27  C1b C    33.2870  -15.3734
            28  C1b C    34.4990  -16.0732
            29  C1a C    35.7111  -15.3734
            30  O2a O    18.7306  -18.1733
            31  C1a C    19.9441  -17.4728
            32  C1b C    13.8809  -18.1726
            33  C1b C    12.6689  -17.4728
            34  C1a C    11.4568  -18.1726
            35  O5a O    26.0104  -19.5722
            36  O5a O    21.1552  -13.9738
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   28  29 1
            32    4  30 1
            33   30  31 1
            34    2  32 1
            35   32  33 1
            36   33  34 1
            37   16  35 2
            38    9  36 2
///
ENTRY       D01963                      Drug
NAME        Ibufenac (JAN/USAN/INN);
            Dytransin (TN)
FORMULA     C12H16O2
EXACT_MASS  192.115
MOL_WEIGHT  192.2542
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Nonsteroidal anti-inflammatory drugs (NSAIDs)
            Acetic acid derivative
INTERACTION  
DBLINKS     CAS: 1553-60-2
            PubChem: 7849025
            ChEBI: 76158
            LigandBox: D01963
            NIKKAJI: J7.514K
ATOM        14
            1   C8x C    19.9955  -16.6590
            2   C8y C    19.9955  -18.0589
            3   C8x C    21.2078  -18.7589
            4   C8x C    22.4201  -18.0589
            5   C8y C    22.4201  -16.6590
            6   C8x C    21.2078  -15.9591
            7   C1b C    18.7831  -18.7589
            8   C1c C    17.5708  -18.0589
            9   C1a C    16.3585  -18.7589
            10  C1a C    17.5708  -16.6590
            11  C1b C    23.6343  -15.9591
            12  C6a C    24.8466  -16.6590
            13  O6a O    26.0589  -15.9591
            14  O6a O    24.8466  -18.0589
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D01964                      Drug
NAME        Travoprost (JAN/USP/INN);
            Travatan (TN)
FORMULA     C26H35F3O6
EXACT_MASS  500.2386
MOL_WEIGHT  500.5477
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EE04
            Product: D01964<JP/US>
            Product (mixture): D09815<JP>
EFFICACY    Antiglaucoma, Prostaglandin F receptor agonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 157283-68-6
            PubChem: 7849026
            ChEBI: 746859
            LigandBox: D01964
            NIKKAJI: J1.152.432J
ATOM        35
            1   C1y C    19.2500  -20.4400
            2   C1y C    19.2500  -21.8400
            3   C1y C    17.8500  -20.0200
            4   C1b C    20.4400  -19.7400
            5   C1y C    17.9200  -22.2600
            6   C2b C    20.4400  -22.5400
            7   C1x C    17.0800  -21.1400
            8   C2b C    21.6300  -20.4400
            9   O1a O    17.5000  -23.6600
            10  C2b C    21.6300  -21.8400
            11  C1c C    22.8900  -22.5400
            12  C1b C    24.0800  -21.8400
            13  O1a O    22.8900  -23.9400
            14  O2a O    25.3400  -22.5400
            15  C8y C    25.3400  -23.9400
            16  C8x C    26.5300  -24.6400
            17  C8y C    26.5300  -26.0400
            18  C8x C    25.3400  -26.7400
            19  C8x C    24.0800  -26.0400
            20  C8x C    24.0800  -24.6400
            21  O1a O    17.3600  -18.6900
            22  C2b C    23.0300  -20.4400
            23  C1b C    24.2200  -19.7400
            24  C1b C    25.4100  -20.4400
            25  C1b C    26.6000  -19.7400
            26  C7a C    27.7900  -20.4400
            27  O7a O    28.9800  -19.7400
            28  C1c C    30.1700  -20.4400
            29  C1a C    31.3600  -19.7400
            30  O6a O    27.7900  -21.8400
            31  C1a C    30.1700  -21.8400
            32  C1d C    27.7453  -26.7351
            33  X   F    28.9337  -26.0423
            34  X   F    27.7511  -28.1397
            35  X   F    28.9435  -27.4205
BOND        36
            1    12  14 1
            2     5   7 1
            3    14  15 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1 #Up
            9    15  16 2
            10   16  17 1
            11   17  18 2
            12   18  19 1
            13   19  20 2
            14   20  15 1
            15    3   7 1
            16    4   8 1
            17    5   9 1 #Down
            18    6  10 2
            19   10  11 1
            20   11  12 1
            21   11  13 1 #Down
            22    3  21 1 #Down
            23    8  22 2
            24   23  24 1
            25   23  22 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   26  30 2
            32   28  31 1
            33   17  32 1
            34   32  33 1
            35   32  34 1
            36   32  35 1
///
ENTRY       D01965                      Drug
NAME        Silodosin (JP18/INN);
            KMD 3213;
            Rapaflo (TN);
            Urief (TN)
FORMULA     C25H32F3N3O4
EXACT_MASS  495.2345
MOL_WEIGHT  495.5345
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2590
            ATC code: G04CA04
            Product: D01965<JP/US>
EFFICACY    Antidysuria, alpha1-Adrenergic receptor antagonist
TARGET      ADRA1A [HSA:148] [KO:K04135]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 160970-54-7
            PubChem: 7849027
            LigandBox: D01965
ATOM        35
            1   C8y C    25.3627  -16.7293
            2   C8x C    25.3627  -18.1293
            3   C8y C    26.5750  -18.8293
            4   C8y C    27.7875  -18.1293
            5   C8y C    27.7875  -16.7293
            6   C8x C    26.5750  -16.0294
            7   N1y N    29.1189  -18.5619
            8   C1x C    29.9418  -17.4293
            9   C1x C    29.1189  -16.2967
            10  C1b C    29.5453  -19.8751
            11  C1b C    30.9269  -20.1692
            12  C1b C    31.3587  -21.4994
            13  O1a O    32.7377  -21.7931
            14  C5a C    26.5750  -20.2312
            15  N1a N    25.3646  -20.9301
            16  O5a O    27.7896  -20.9325
            17  C1b C    24.1519  -16.0310
            18  C1c C    22.9393  -16.7310
            19  N1b N    21.7269  -16.0310
            20  C1b C    20.5143  -16.7310
            21  C1b C    19.3018  -16.0310
            22  O2a O    18.0893  -16.7310
            23  C8y C    16.8768  -16.0310
            24  C1a C    22.9375  -18.1311
            25  C8y C    16.8768  -14.6309
            26  C8x C    15.6643  -13.9309
            27  C8x C    14.4518  -14.6309
            28  C8x C    14.4518  -16.0310
            29  C8x C    15.6643  -16.7310
            30  O2a O    18.0846  -13.9336
            31  C1b C    19.2952  -14.6325
            32  C1d C    20.5100  -13.9312
            33  X   F    20.5106  -12.5306
            34  X   F    21.7226  -14.6316
            35  X   F    21.7240  -13.2307
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  14 1
            16   14  15 1
            17   14  16 2
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  24 1 #Up
            26   23  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   23  29 1
            32   25  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 1
            37   32  35 1
///
ENTRY       D01966                      Drug
NAME        Ezetimibe (JAN/USP/INN);
            Zetia (TN)
FORMULA     C24H21F2NO3
EXACT_MASS  409.149
MOL_WEIGHT  409.4252
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Metabolizing enzyme substrate
             DG02924  UGT substrate
            Transporter substrate
             DG02856  SLCO1B1 substrate
             DG02965  MRP2 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AX09
            Product: D01966<JP/US>
            Product (mixture): D10257<US> D10385<JP> D11520<JP/US>
EFFICACY    Antihyperlipidemic, Cholesterol absorption inhibitor
  DISEASE   Hyperlipidemia [DS:H01635]
            Homozygous familial hypercholesterolemia [DS:H00155]
            Homozygous sitosterolemia [DS:H00152]
COMMENT     Intestinal cholesterol absorption inhibitor
TARGET      NPC1L1 [HSA:29881] [KO:K14461]
METABOLISM  Enzyme: UGT [KO:K00699]
            Transporter: SLCO1B1 [HSA:10599], MRP2 [HSA:1244]
INTERACTION  
DBLINKS     CAS: 163222-33-1
            PubChem: 7849028
            ChEBI: 49040
            PDB-CCD: H56
            LigandBox: D01966
ATOM        30
            1   C1y C    13.5100  -21.2800
            2   C5x C    13.5100  -22.6800
            3   N1y N    14.9100  -22.6800
            4   C1y C    14.9100  -21.2800
            5   O5x O    12.3200  -23.3800
            6   C8y C    16.1000  -23.3800
            7   C8x C    16.1000  -24.7800
            8   C8x C    17.3600  -25.4800
            9   C8y C    18.5500  -24.7800
            10  C8x C    18.5500  -23.3800
            11  C8x C    17.3600  -22.6800
            12  X   F    19.7400  -25.4800
            13  C8y C    16.1000  -20.5800
            14  C8x C    17.2900  -21.2800
            15  C8x C    18.5500  -20.5800
            16  C8y C    18.5500  -19.1800
            17  C8x C    17.3600  -18.4800
            18  C8x C    16.1000  -19.1800
            19  O1a O    19.7400  -18.4800
            20  C1b C    12.3200  -20.5800
            21  C1b C    11.1300  -21.2800
            22  C1c C     9.9400  -20.5800
            23  C8y C     8.7500  -21.2800
            24  O1a O     9.9400  -19.1800
            25  C8x C     7.5600  -20.5800
            26  C8x C     6.3000  -21.2800
            27  C8y C     6.3000  -22.6800
            28  C8x C     7.4900  -23.3800
            29  C8x C     8.7500  -22.6800
            30  X   F     5.1100  -23.3800
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     5   2 2
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    9  12 1
            14    4  13 1 #Up
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22    1  20 1 #Down
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   27  30 1
///
ENTRY       D01967                      Drug
NAME        p-Butylaminobenzoyldiethylaminoethyl hydrochloride (USAN);
            Diethylaminoethyl p-butylaminobenzoate hydrochloride (JAN);
            Calvital liquid (TN);
            T cain (TN)
FORMULA     C17H29N2O2. Cl
EXACT_MASS  328.1918
MOL_WEIGHT  328.8774
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Therapeutic category: 1211
            Product: D01967<JP>
            Product (mixture): D04814<JP> D04856<JP>
EFFICACY    Anesthetic (local)
COMMENT     Component of Neoarsen black (TN), Neo-percamin S (TN), Neozalocaine (TN)
            See [DR:D04856] Calvital powder (TN)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 16488-48-5
            PubChem: 7849029
            LigandBox: D01967
            NIKKAJI: J327.447K
ATOM        22
            1   C8x C    16.1179  -12.1757
            2   C8y C    16.1179  -13.5753
            3   C8x C    17.3300  -14.2751
            4   C8x C    18.5420  -13.5753
            5   C8y C    18.5420  -12.1757
            6   C8x C    17.3300  -11.4760
            7   C7a C    19.7557  -11.4760
            8   O7a O    20.9678  -12.1757
            9   C1b C    22.1798  -11.4760
            10  C1b C    23.3918  -12.1757
            11  N1c N    24.6039  -11.4760 #+
            12  C1b C    25.8160  -12.1757
            13  C1a C    27.0280  -11.4760
            14  O6a O    19.7562  -10.0764
            15  C1b C    24.6039  -10.0764
            16  C1a C    25.8194   -9.3746
            17  N1b N    14.9059  -14.2751
            18  C1b C    13.6932  -13.5749
            19  C1b C    12.4800  -14.2753
            20  C1b C    11.2672  -13.5750
            21  C1a C    10.0542  -14.2753
            22  X   Cl   22.1793   -8.9090 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15   11  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
///
ENTRY       D01968                      Drug
NAME        Zoledronic acid (USAN);
            Zoledronic acid hydrate (JAN);
            Zometa (TN);
            Reclast (TN)
FORMULA     C5H10N2O7P2. H2O
EXACT_MASS  290.0069
MOL_WEIGHT  290.1049
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            ATC code: M05BA08
            Chemical structure group: DG00787
            Product (DG00787): D01968<JP/US>
EFFICACY    Antihypercalcemia, Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Osteoporosis [DS:H01593]
            Glucocorticoid-induced osteoporosis [DS:H01709]
            Paget's disease of bone [DS:H00437]
            Multiple myeloma [DS:H00010]
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 165800-06-6
            PubChem: 7849030
            LigandBox: D01968
ATOM        17
            1   O0  O    28.8400  -25.1300
            2   C1d C    23.3100  -23.8000
            3   P1b P    24.5700  -24.4300
            4   P1b P    22.1200  -24.4300
            5   C1b C    23.3100  -22.4000
            6   O1c O    20.9300  -23.8000
            7   O1c O    22.1200  -25.8300
            8   O1c O    20.5800  -25.4100
            9   O1c O    25.6900  -23.8000
            10  O1c O    24.5700  -25.8300
            11  O1c O    25.6900  -25.1300
            12  O1a O    23.3100  -25.2000
            13  N4y N    24.5000  -21.7000
            14  C8x C    25.8300  -22.1200
            15  N5x N    26.6700  -21.0000
            16  C8x C    25.8300  -19.8800
            17  C8x C    24.5000  -20.3000
BOND        16
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     4   6 2
            5     4   7 1
            6     4   8 1
            7     3   9 2
            8     3  10 1
            9     3  11 1
            10    2  12 1
            11    5  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   13  17 1
///
ENTRY       D01969                      Drug
NAME        Gallopamil hydrochloride (JAN)
FORMULA     C28H40N2O5. HCl
EXACT_MASS  520.2704
MOL_WEIGHT  521.0885
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
REMARK      ATC code: C08DA02
            Chemical structure group: DG00330
EFFICACY    Vasodilator, Calcium channel blocker
COMMENT     Phenylalkylamine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 16662-46-7
            PubChem: 7849031
            LigandBox: D01969
            NIKKAJI: J321.131B
ATOM        36
            1   X   Cl   42.9747  -15.6430
            2   C1d C    32.1300  -11.2700
            3   C8y C    30.8700  -11.9700
            4   C1b C    33.3200  -11.9700
            5   C1c C    32.1300   -9.8700
            6   C8x C    29.6800  -11.2700
            7   C8x C    30.8700  -13.3700
            8   C1b C    34.5100  -11.2700
            9   C1a C    33.3900   -9.1700
            10  C1a C    30.9400   -9.1700
            11  C8y C    28.4900  -11.9700
            12  C8y C    29.6800  -14.0700
            13  C1b C    35.7000  -11.9700
            14  C8y C    28.4900  -13.3700
            15  O2a O    27.2300  -11.2700
            16  N1c N    36.9600  -11.2700
            17  O2a O    27.2300  -14.0700
            18  C1a C    26.0400  -11.9700
            19  C1b C    38.1500  -11.9700
            20  C1a C    36.9600   -9.8700
            21  C1a C    26.0400  -13.3700
            22  C1b C    39.4100  -11.2700
            23  C8y C    40.6000  -11.9000
            24  C8x C    41.7900  -11.2000
            25  C8x C    40.6000  -13.3000
            26  C8y C    42.9800  -11.9000
            27  C8x C    41.7900  -14.0000
            28  C8y C    42.9800  -13.3000
            29  O2a O    44.2400  -11.2000
            30  C1a C    45.4300  -11.9000
            31  O2a O    29.6800  -15.4700
            32  C1a C    28.4900  -16.1700
            33  O2a O    44.2400  -14.0000
            34  C1a C    45.4300  -13.3000
            35  C3b C    32.1300  -12.6700
            36  N3a N    32.1300  -14.0700
BOND        36
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 1
            9     6  11 1
            10    7  12 2
            11    8  13 1
            12   11  14 2
            13   11  15 1
            14   13  16 1
            15   14  17 1
            16   15  18 1
            17   16  19 1
            18   16  20 1
            19   17  21 1
            20   19  22 1
            21   22  23 1
            22   23  24 1
            23   23  25 2
            24   24  26 2
            25   25  27 1
            26   26  28 1
            27   26  29 1
            28   29  30 1
            29   12  14 1
            30   27  28 2
            31   12  31 1
            32   31  32 1
            33   28  33 1
            34   33  34 1
            35    2  35 1
            36   35  36 3
///
ENTRY       D01970                      Drug
NAME        Omapatrilat (JAN/USAN/INN);
            BMS 186716
FORMULA     C19H24N2O4S2
EXACT_MASS  408.1177
MOL_WEIGHT  408.5349
EFFICACY    Antihypertensive, Neprilysin inhibitor
COMMENT     Treatment of hypertension and congestive heart failure
TARGET      MME (CD10) [HSA:4311] [KO:K01389]
DBLINKS     CAS: 167305-00-2
            PubChem: 7849032
            PDB-CCD: FT8
            LigandBox: D01970
ATOM        27
            1   C1x C    33.2960  -19.1343
            2   C1y C    33.6217  -17.7852
            3   C1x C    34.1799  -20.2507
            4   C5x C    34.8777  -17.1805
            5   S2x S    35.5754  -20.2507
            6   N1y N    36.1337  -17.7852
            7   C1y C    36.4593  -19.1343
            8   C1x C    37.8031  -19.5306
            9   C1x C    38.8182  -18.5649
            10  C1x C    38.4925  -17.2158
            11  C1y C    37.1488  -16.8196
            12  O5x O    34.8748  -15.7799
            13  N1b N    32.5286  -16.9022
            14  C5a C    31.3216  -17.5855
            15  C1c C    30.1239  -16.8752
            16  C1b C    28.9104  -17.5568
            17  C8y C    27.7134  -16.8469
            18  O5a O    31.3050  -18.9988
            19  S1a S    30.1404  -15.4730
            20  C8x C    27.7298  -15.4451
            21  C8x C    26.5249  -14.7305
            22  C8x C    25.3033  -15.4166
            23  C8x C    25.2869  -16.8185
            24  C8x C    26.4920  -17.5332
            25  C6a C    37.1488  -15.4196
            26  O6a O    38.3857  -14.7056
            27  O6a O    35.9441  -14.7238
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13    4  12 2
            14    2  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   14  18 2
            20   15  19 1 #Down
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   17  24 1
            27   11  25 1 #Down
            28   25  26 1
            29   25  27 2
///
ENTRY       D01971                      Drug
NAME        Reglitazar (JAN/INN)
FORMULA     C22H20N2O5
EXACT_MASS  392.1372
MOL_WEIGHT  392.4046
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Hypoglycemic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 170861-63-9
            PubChem: 7849033
            LigandBox: D01971
ATOM        29
            1   O2a O    32.6340  -18.1511
            2   C8y C    33.8945  -17.4508
            3   C8x C    35.0851  -18.1511
            4   C8x C    36.3456  -17.5209
            5   C8y C    36.3456  -16.1202
            6   C8x C    35.1551  -15.3498
            7   C8x C    33.8945  -16.0501
            8   C1b C    37.5362  -15.4198
            9   C1y C    38.7968  -16.1202
            10  O2x O    27.2416  -16.1202
            11  C8y C    28.6421  -16.1202
            12  C8y C    28.9924  -17.4508
            13  N5x N    27.9419  -18.2911
            14  C8y C    26.8213  -17.4508
            15  C1b C    31.3734  -17.4508
            16  C1b C    30.1829  -18.1511
            17  C1a C    29.4125  -14.9997
            18  C8x C    23.1797  -19.4817
            19  C8x C    23.1797  -18.1511
            20  C8x C    24.3703  -17.4508
            21  C8y C    25.6309  -18.1511
            22  C8x C    25.6309  -19.4817
            23  C8x C    24.3703  -20.1820
            24  C5x C    38.7879  -17.5418
            25  N1x N    40.1362  -17.9864
            26  O7x O    40.9757  -16.8414
            27  C7x C    40.1462  -15.6893
            28  O6a O    40.5814  -14.3693
            29  O5x O    37.6329  -18.3736
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   10  14 1
            15    1  15 1
            16   15  16 1
            17   16  12 1
            18   11  17 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   18  23 2
            25   21  14 1
            26    9  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30    9  27 1
            31   27  28 2
            32   24  29 2
///
ENTRY       D01972                      Drug
NAME        Lanatoside C (JAN/INN);
            Digilanogen C (TN)
FORMULA     C49H76O20
EXACT_MASS  984.493
MOL_WEIGHT  985.1157
SOURCE      Digitalis lanata [TAX:49450], Digitalis purpurea [TAX:4164]
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
REMARK      Same as: C13470
            ATC code: C01AA06
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 17575-22-3
            PubChem: 7849034
            LigandBox: D01972
            NIKKAJI: J4.079G
ATOM        69
            1   C1y C     7.4232  -18.4918
            2   C1y C     7.4232  -19.8777
            3   C1y C     8.6233  -20.5706
            4   O2x O     9.8234  -19.8777
            5   C1y C     9.8234  -18.4918
            6   C1y C     8.6233  -17.7989
            7   O2a O    11.0249  -17.7981
            8   C1y C    12.2265  -18.4918
            9   C1y C    12.2265  -19.8777
            10  C1x C    13.4266  -20.5706
            11  C1y C    14.6268  -19.8777
            12  O2x O    14.6268  -18.4918
            13  C1y C    13.4266  -17.7989
            14  O2a O    16.1798  -20.5706
            15  C1y C    17.5898  -19.8777
            16  C1y C    18.7913  -20.5713
            17  O2x O    19.9915  -19.8785
            18  C1y C    19.9915  -18.4925
            19  C1x C    18.7899  -17.7989
            20  C1y C    17.5898  -18.4918
            21  O2a O    21.3339  -17.7989
            22  C1y C    22.8840  -18.4918
            23  C1y C    22.8840  -19.8777
            24  C1x C    24.0843  -20.5706
            25  C1y C    25.2845  -19.8777
            26  O2x O    25.2845  -18.4918
            27  C1y C    24.0843  -17.7989
            28  O2a O    26.4882  -20.5706
            29  C1y C    27.6884  -19.8777
            30  O1a O     8.6233  -16.4130
            31  O1a O     6.2228  -17.7989
            32  O1a O     6.2228  -20.5706
            33  C1b C     8.6233  -21.9563
            34  O1a O     7.4237  -22.6489
            35  O7a O    11.0267  -20.5703
            36  C7a C    11.0277  -21.9615
            37  C1a C    12.2310  -22.6552
            38  O6a O     9.8283  -22.6550
            39  C1a C    13.4266  -16.4180
            40  O1a O    16.3972  -17.8031
            41  C1a C    18.7912  -21.9631
            42  O1a O    21.6875  -20.5686
            43  C1a C    24.0844  -16.4181
            44  C1x C    28.8994  -20.5769
            45  C1y C    30.1000  -19.8837
            46  C1z C    30.1000  -18.4974
            47  C1x C    28.8889  -17.7982
            48  C1x C    27.6884  -18.4913
            49  C1x C    31.3007  -20.5769
            50  C1x C    32.5012  -19.8837
            51  C1y C    32.5012  -18.4974
            52  C1y C    31.3007  -17.8042
            53  C1z C    33.7018  -17.8042
            54  C1z C    33.7018  -16.4179
            55  C1y C    32.5012  -15.7247
            56  C1x C    31.3007  -16.4179
            57  C1x C    36.1029  -17.8042
            58  C1x C    36.1029  -16.4179
            59  C1y C    34.9024  -15.7247
            60  C2y C    34.9024  -14.0585
            61  C1x C    36.0274  -13.2411
            62  O7x O    35.5977  -11.9186
            63  C7x C    34.2071  -11.9186
            64  C2x C    33.7774  -13.2411
            65  O6a O    33.4015  -10.8099
            66  C1a C    33.7020  -15.0304
            67  O1a O    33.7020  -19.1850
            68  O1a O    32.4884  -14.3302
            69  C1a C    30.1077  -17.0844
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1 #Up
            16   15  14 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1 #Down
            24   22  21 1 #Down
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1 #Up
            32   29  28 1 #Up
            33    6  30 1 #Up
            34    1  31 1 #Down
            35    2  32 1 #Up
            36    3  33 1 #Down
            37   33  34 1
            38    9  35 1 #Down
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42   13  39 1 #Up
            43   20  40 1 #Up
            44   16  41 1 #Down
            45   23  42 1 #Down
            46   27  43 1 #Up
            47   29  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   29  48 1
            53   45  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   46  52 1
            58   51  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   52  56 1
            63   53  57 1
            64   57  58 1
            65   58  59 1
            66   54  59 1
            67   59  60 1 #Up
            68   60  61 1
            69   61  62 1
            70   62  63 1
            71   63  64 1
            72   60  64 2
            73   63  65 2
            74   54  66 1 #Up
            75   53  67 1 #Up
            76   55  68 1 #Up
            77   46  69 1 #Up
///
ENTRY       D01973                      Drug
NAME        Eletriptan hydrobromide (JAN/USAN);
            Relpax (TN)
FORMULA     C22H26N2O2S. HBr
EXACT_MASS  462.0977
MOL_WEIGHT  463.431
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2160
            ATC code: N02CC06
            Chemical structure group: DG00840
            Product (DG00840): D01973<JP/US> D11617<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 177834-92-3
            PubChem: 7849035
            ChEBI: 61176
            LigandBox: D01973
            NIKKAJI: J1.778.795K
ATOM        28
            1   X   Br   24.7100  -15.8900
            2   C1y C    22.4224  -12.6000
            3   N1y N    22.4224  -11.2000
            4   C1a C    21.1933  -10.4902
            5   C1x C    23.7539  -13.0326
            6   C1x C    24.5768  -11.9000
            7   C1x C    23.7539  -10.7674
            8   C8x C    17.4300  -16.5200
            9   C8y C    17.4300  -15.1200
            10  C8x C    18.6900  -14.4200
            11  C8y C    19.8800  -15.1200
            12  C8y C    19.8800  -16.5200
            13  C8x C    18.6900  -17.2200
            14  C8y C    21.2100  -14.7000
            15  C8x C    22.0500  -15.8200
            16  N4x N    21.2100  -16.9400
            17  C1b C    16.2400  -14.4200
            18  C1b C    15.0500  -15.1200
            19  S4a S    13.8600  -14.4200
            20  C8y C    12.6000  -15.1200
            21  C8x C    12.6000  -16.5200
            22  C8x C    11.4100  -17.2200
            23  C8x C    10.2200  -16.5200
            24  C8x C    10.2200  -15.1200
            25  C8x C    11.4100  -14.4200
            26  C1b C    21.2100  -13.3000
            27  O3c O    14.8499  -13.4301
            28  O3c O    12.8701  -13.4301
BOND        30
            1     2   3 1
            2     3   4 1
            3     2   5 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   12  16 1
            17    9  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   14  26 1
            28    2  26 1 #Down
            29   19  27 2
            30   19  28 2
///
ENTRY       D01974                      Drug
NAME        Tilmacoxib (JAN/USAN/INN)
FORMULA     C16H19FN2O3S
EXACT_MASS  338.11
MOL_WEIGHT  338.3971
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
EFFICACY    Anti-inflammatory, COX-2 inhibitor
COMMENT     Coxibs
            Treatment of osteoarthritis and rheumatoid arthritis
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 180200-68-4
            PubChem: 7849036
            ChEBI: 73041
            LigandBox: D01974
ATOM        23
            1   C8y C    28.3263  -18.5501
            2   C1a C    29.7290  -18.5501
            3   O2x O    27.4846  -17.4280
            4   C8y C    26.1755  -17.8487
            5   C8y C    26.1755  -19.2514
            6   N5x N    27.4846  -19.6722
            7   C8y C    22.5285  -15.7448
            8   C8y C    22.5285  -17.1475
            9   C8x C    23.7442  -17.8487
            10  C8y C    24.9598  -17.1475
            11  C8x C    24.9598  -15.7448
            12  C8x C    23.7442  -15.0434
            13  C1x C    22.5285  -19.9528
            14  C1x C    22.5285  -21.3555
            15  C1x C    23.7442  -22.0568
            16  C1x C    24.9598  -21.3555
            17  C1y C    24.9598  -19.9528
            18  C1x C    23.7442  -19.2514
            19  S4a S    21.3138  -15.0432
            20  O3c O    22.0142  -13.8276
            21  O3c O    20.6115  -16.2591
            22  N1a N    20.0972  -14.3421
            23  X   F    21.3339  -17.8378
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17   5 1
            21    7  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1
            25    8  23 1
///
ENTRY       D01975                      Drug
NAME        Fentiazac (JAN/USAN/INN)
FORMULA     C17H12ClNO2S
EXACT_MASS  329.0277
MOL_WEIGHT  329.8007
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB10 M02AA14
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 18046-21-4
            PubChem: 7849037
            LigandBox: D01975
            NIKKAJI: J3.145C
ATOM        22
            1   N5x N    27.8600   -9.9400
            2   C8y C    29.2600   -9.9400
            3   C8y C    29.6926   -8.6085
            4   S2x S    28.5600   -7.7856
            5   C8y C    27.4274   -8.6085
            6   C1b C    30.8924   -7.9100
            7   C6a C    32.1049   -8.6100
            8   O6a O    33.3173   -7.9100
            9   C8y C    30.0829  -11.0726
            10  C8x C    29.5211  -12.3347
            11  C8x C    30.3441  -13.4673
            12  C8y C    31.7365  -13.3208
            13  C8x C    32.2982  -12.0587
            14  C8x C    31.4752  -10.9261
            15  C8y C    26.1078   -8.1797
            16  C8x C    25.8189   -6.8206
            17  C8x C    24.4874   -6.3880
            18  C8x C    23.4470   -7.3247
            19  C8x C    23.7359   -8.6838
            20  C8x C    25.0673   -9.1165
            21  X   Cl   32.5403  -14.4272
            22  O6a O    32.1049  -10.0098
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16    5  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   12  21 1
            24    7  22 2
///
ENTRY       D01976                      Drug
NAME        N-Methylscopolamine methylsulfate (JAN);
            Daipin (TN)
FORMULA     C18H24NO4. CH3SO4
EXACT_MASS  429.1457
MOL_WEIGHT  429.4846
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 1242
            ATC code: A03BB03 S01FA03
            Product: D01976<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 18067-13-5
            PubChem: 7849038
            LigandBox: D01976
            NIKKAJI: J262.792B
ATOM        29
            1   S4a S    39.6319  -17.9313
            2   O1d O    39.6319  -16.5837
            3   O1d O    39.6319  -19.2787
            4   O1d O    40.9795  -17.9313 #-
            5   O2a O    38.2844  -17.9313
            6   C1a C    37.6105  -16.7641
            7   C1y C    24.8054  -16.9368
            8   C1y C    24.1561  -18.0208
            9   C1y C    25.7089  -16.6092
            10  O2x O    23.2583  -16.9364
            11  C1y C    25.4489  -17.5013
            12  N2y N    24.7376  -15.5816 #+
            13  C1x C    27.1825  -16.6036
            14  C1x C    27.1203  -17.5013
            15  C1a C    25.0594  -14.3507
            16  C1a C    23.4559  -14.9324
            17  C1y C    28.4134  -18.0829
            18  O7a O    29.4298  -18.8509
            19  C7a C    30.7776  -18.8509
            20  O6a O    31.4495  -20.0148
            21  C1c C    31.4463  -17.6926
            22  C8y C    32.7850  -17.6927
            23  C1b C    30.7770  -16.5338
            24  O1a O    31.4349  -15.3947
            25  C8x C    33.4660  -18.8722
            26  C8x C    34.8139  -18.8722
            27  C8x C    35.4877  -17.7048
            28  C8x C    34.8067  -16.5254
            29  C8x C    33.4589  -16.5254
BOND        31
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    9  12 1
            11    9  13 1
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 1
            16   17  18 1 #Down
            17    8  10 1
            18   11  12 1
            19   14  17 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1 #Down
            24   21  23 1
            25   23  24 1
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
///
ENTRY       D01977                      Drug
NAME        Gefitinib (JP18/USAN/INN);
            Iressa (TN)
FORMULA     C22H24ClFN4O3
EXACT_MASS  446.1521
MOL_WEIGHT  446.9024
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EB01
            Product: D01977<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (EGFR mutation positive) [DS:H00014]
TARGET      EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
  NETWORK   N10005  First/second-generation tyrosine kinase inhibitor to EGFR mutation
INTERACTION  
DBLINKS     CAS: 184475-35-2
            PubChem: 7849039
            ChEBI: 49668
            PDB-CCD: IRE
            LigandBox: D01977
            NIKKAJI: J1.437.124I
ATOM        31
            1   C8x C    14.9262  -11.3780
            2   N5x N    14.9262  -12.7769
            3   C8y C    16.1377  -13.4764
            4   C8y C    17.3492  -12.7769
            5   C8y C    17.3492  -11.3780
            6   N5x N    16.1377  -10.6786
            7   C8x C    18.5607  -13.4764
            8   C8y C    19.7722  -12.7769
            9   C8y C    19.7722  -11.3780
            10  C8x C    18.5607  -10.6786
            11  N1b N    16.1377  -14.8754
            12  O2a O    20.9864  -10.6770
            13  C1a C    22.1998  -11.3776
            14  O2a O    20.9864  -13.4779
            15  C1b C    22.1998  -12.7773
            16  C1b C    23.4120  -13.4764
            17  C1b C    24.6236  -12.7769
            18  N1y N    25.8350  -13.4764
            19  C8y C    17.3499  -15.5752
            20  C8x C    17.3499  -16.9737
            21  C8y C    18.5614  -17.6732
            22  C8y C    19.7728  -16.9737
            23  C8x C    19.7728  -15.5752
            24  C8x C    18.5614  -14.8758
            25  X   F    20.9866  -17.6744
            26  X   Cl   18.5614  -19.0779
            27  C1x C    25.8349  -14.8826
            28  C1x C    27.0470  -15.5825
            29  O2x O    28.2592  -14.8827
            30  C1x C    28.2593  -13.4765
            31  C1x C    27.0472  -12.7766
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   21  26 1
            29   18  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   18  31 1
///
ENTRY       D01978                      Drug
NAME        Trimetoquinol hydrochloride;
            Tretoquinol;
            Inolin (TN)
FORMULA     C19H23NO5. HCl
EXACT_MASS  381.1343
MOL_WEIGHT  381.8506
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC09 R03CC09
            Chemical structure group: DG01049
            Product (DG01049): D05037<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 18559-59-6
            PubChem: 7849040
            LigandBox: D01978
            NIKKAJI: J231.142I
ATOM        26
            1   C8y C    18.6597  -20.3619
            2   C8y C    18.6597  -21.7610
            3   C8x C    19.8714  -22.4606
            4   C8y C    21.0831  -21.7610
            5   C8y C    21.0831  -20.3619
            6   C8x C    19.8714  -19.6623
            7   C1x C    22.2948  -22.4606
            8   C1x C    23.5065  -21.7610
            9   N1x N    23.5065  -20.3619
            10  C1y C    22.2948  -19.6623
            11  O1a O    17.4480  -19.6623
            12  O1a O    17.4480  -22.4606
            13  C1b C    22.2948  -18.2631
            14  C8y C    23.5085  -17.5624
            15  C8x C    24.7219  -18.2629
            16  C8y C    25.9336  -17.5634
            17  C8y C    25.9336  -16.1642
            18  C8y C    24.7202  -15.4637
            19  C8x C    23.5085  -16.1632
            20  O2a O    27.1466  -18.2637
            21  O2a O    24.7202  -14.0656
            22  O2a O    27.1465  -15.4639
            23  C1a C    25.9364  -13.3634
            24  C1a C    28.3644  -16.1671
            25  C1a C    27.1466  -19.6653
            26  X   Cl   32.4335  -19.0635
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14   10  13 1 #Down
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   18  21 1
            24   17  22 1
            25   21  23 1
            26   22  24 1
            27   20  25 1
///
ENTRY       D01979                      Drug
NAME        Iodamide meglumine (USAN);
            Renovue-65 (TN)
FORMULA     C12H11I3N2O4. C7H17NO5
EXACT_MASS  822.896
MOL_WEIGHT  823.1537
REMARK      ATC code: V08AA03
            Chemical structure group: DG01174
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 18656-21-8
            PubChem: 7849041
            LigandBox: D01979
            NIKKAJI: J231.155K
ATOM        34
            1   C8y C    24.7584  -14.0930
            2   C8y C    24.7584  -15.4944
            3   C8y C    23.5439  -16.1951
            4   C8y C    22.3294  -15.4944
            5   C8y C    22.3294  -14.0930
            6   C8y C    23.5439  -13.3923
            7   X   I    23.5439  -17.5964
            8   X   I    21.1149  -13.3923
            9   X   I    25.9729  -13.3923
            10  C6a C    23.5439  -11.9910
            11  O6a O    22.3294  -11.2903
            12  O6a O    24.7584  -11.2903
            13  C1b C    21.1149  -16.1951
            14  N1b N    19.9471  -15.4944
            15  C5a C    18.7326  -16.1951
            16  C1a C    17.5181  -15.4944
            17  O5a O    18.7326  -17.5964
            18  N1b N    25.9729  -16.1951
            19  C5a C    27.1875  -15.4944
            20  C1a C    28.4020  -16.1951
            21  O5a O    27.1875  -14.0930
            22  C1a C    30.3100  -13.9533
            23  N1b N    31.5224  -13.2533
            24  C1b C    32.7349  -13.9533
            25  C1c C    33.9473  -13.2533
            26  C1c C    35.1597  -13.9533
            27  C1c C    36.3722  -13.2533
            28  C1c C    37.5846  -13.9533
            29  C1b C    38.7970  -13.2533
            30  O1a O    40.0095  -13.9533
            31  O1a O    33.9500  -11.8533
            32  O1a O    35.1633  -15.3533
            33  O1a O    36.3767  -11.8533
            34  O1a O    37.5900  -15.3533
BOND        33
            1     4   5 1
            2    10  11 2
            3     5   6 2
            4    10  12 1
            5     6   1 1
            6     4  13 1
            7    13  14 1
            8     3   7 1
            9    14  15 1
            10    1   2 2
            11   15  16 1
            12    5   8 1
            13   15  17 2
            14    2   3 1
            15    2  18 1
            16    1   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    6  10 1
            21   19  21 2
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Down
            33   28  34 1 #Up
///
ENTRY       D01980                      Drug
NAME        Luliconazole (JAN/USAN/INN);
            Lulicon (TN);
            Luzu (TN)
FORMULA     C14H9Cl2N3S2
EXACT_MASS  352.9615
MOL_WEIGHT  354.2774
CLASS       Antifungal
             DG01883  Imidazole antifungal
            Metabolizing enzyme inhibitor
             DG02892  CYP2B6 inhibitor
             DG01641  CYP2C8 inhibitor
             DG01933  CYP2C19 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C13478
            Therapeutic category: 2655 6290
            ATC code: D01AC18
            Product: D01980<JP/US>
EFFICACY    Antifungal
  DISEASE   Interdigital tinea pedis [DS:H01316]
            Tinea cruris [DS:H01316]
            Tinea corporis [DS:H01316]
COMMENT     Imidazole derivative
            Treatment of fungal infections
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP2B6 [HSA:1555], CYP2C8 [HSA:1558], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
DBLINKS     CAS: 187164-19-8
            PubChem: 7849042
            ChEBI: 34825
            LigandBox: D01980
            NIKKAJI: J937.034J
ATOM        21
            1   C8x C    28.1477  -19.2608
            2   C8y C    28.1477  -20.7024
            3   C8x C    29.3567  -21.3535
            4   C8y C    30.5658  -20.6559
            5   C8y C    30.5658  -19.2608
            6   C8x C    29.3567  -18.5633
            7   X   Cl   31.7750  -21.3535
            8   C1y C    31.7750  -18.5633
            9   S2x S    33.1236  -18.5633
            10  C2y C    33.5887  -17.2146
            11  S2x S    32.4726  -16.4240
            12  C1x C    31.3100  -17.2146
            13  C2c C    34.7977  -16.5170
            14  X   Cl   26.9386  -21.4000
            15  C3b C    36.0281  -17.2277
            16  N4y N    34.7983  -15.1402
            17  C8x C    35.9389  -14.3121
            18  N5x N    35.5038  -12.9715
            19  C8x C    34.0944  -12.9710
            20  C8x C    33.6584  -14.3113
            21  N3a N    37.2352  -17.9343
BOND        23
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     4   7 1
            5     8   5 1 #Down
            6     5   6 2
            7     6   1 1
            8     1   2 2
            9    11  12 1
            10   12   8 1
            11    8   9 1
            12   13  10 2
            13    9  10 1
            14   10  11 1
            15    2  14 1
            16   13  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   15  21 3
///
ENTRY       D01981                      Drug
NAME        Ximelagatran (JAN/USAN/INN);
            Exanta (TN)
FORMULA     C24H35N5O5
EXACT_MASS  473.2638
MOL_WEIGHT  473.5652
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
REMARK      ATC code: B01AE05
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Active form of prodrug: Melagatran [DR:D07143]
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 192939-46-1
            PubChem: 7849043
            ChEBI: 65172
            LigandBox: D01981
ATOM        34
            1   C1y C    24.7956  -17.6345
            2   C1x C    24.7956  -19.0338
            3   C1x C    26.1950  -19.0338
            4   N1y N    26.1950  -17.6345
            5   C5a C    23.5837  -16.9348
            6   N1b N    22.3718  -17.6345
            7   C1b C    21.1599  -16.9348
            8   C8y C    19.9481  -17.6345
            9   O5a O    23.5837  -15.5354
            10  C8x C    18.7335  -16.9332
            11  C8x C    17.5216  -17.6329
            12  C8y C    17.5216  -19.0323
            13  C8x C    18.7362  -19.7335
            14  C8x C    19.9480  -19.0338
            15  C2c C    16.3096  -19.7378
            16  N1b N    15.0973  -19.0379
            17  O1b O    13.8850  -19.7378
            18  N2a N    16.3121  -21.1376
            19  C5a C    27.4127  -16.9383
            20  C1c C    28.6250  -17.6381
            21  N1b N    29.8372  -16.9383
            22  C1b C    31.0495  -17.6381
            23  O5a O    27.4157  -15.5385
            24  C1y C    28.6250  -19.0379
            25  C1x C    27.4141  -19.7370
            26  C1x C    27.4141  -21.1368
            27  C1x C    28.6263  -21.8367
            28  C1x C    29.8372  -21.1376
            29  C1x C    29.8372  -19.7378
            30  C7a C    32.2654  -16.9383
            31  O7a O    33.4777  -17.6381
            32  C1b C    34.6899  -16.9383
            33  O6a O    32.2663  -15.5385
            34  C1a C    35.9042  -17.6393
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1 #Up
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     5   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 2
            20    4  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   19  23 2
            25   20  24 1 #Down
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   22  30 1
            33   30  31 1
            34   31  32 1
            35   30  33 2
            36   32  34 1
///
ENTRY       D01982                      Drug
NAME        Tenofovir disoproxil fumarate (JAN/USAN);
            Viread (TN)
  ABBR      TDF
FORMULA     C19H30N5O10P. C4H4O4
EXACT_MASS  635.184
MOL_WEIGHT  635.5149
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AF07
            Chemical structure group: DG01223
            Product (DG01223): D01982<JP/US> D10605<JP/US>
            Product (mixture): D02297<JP/US> D10571<US> D10756<JP/US> D10851<US> D11392<US> D11395<US> D11396<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
            Chronic Hepatitis B [DS:H00412]
COMMENT     Active form of prodrug: Tenofovir [CPD:C17407]
TARGET      HBV reverse transcriptase [KO:K21037]
            HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 202138-50-9
            PubChem: 7849044
            ChEBI: 63718
            LigandBox: D01982
            NIKKAJI: J1.996.151F
ATOM        43
            1   C6a C    30.8992  -18.5945
            2   C2b C    32.1576  -19.2936
            3   C2b C    33.3460  -18.5945
            4   C6a C    34.5345  -19.2936
            5   O6a O    35.7928  -18.5945
            6   O6a O    29.7108  -19.2936
            7   O6a O    30.8992  -17.1963
            8   O6a O    34.5345  -20.6917
            9   C8y C    26.5368  -16.8840
            10  C8y C    26.5368  -15.4243
            11  N4y N    25.2162  -17.3012
            12  N5x N    27.7880  -17.5096
            13  N5x N    25.2162  -15.0073
            14  C8y C    27.7880  -14.7987
            15  C8x C    24.3820  -16.1889
            16  C8x C    28.9697  -16.8840
            17  N5x N    28.9697  -15.4243
            18  N1a N    27.7880  -13.4085
            19  C1b C    25.2162  -18.6945
            20  C1c C    24.0155  -19.3876
            21  O2a O    22.8023  -18.6870
            22  C1b C    21.5805  -19.3928
            23  P1b P    20.3622  -18.6904
            24  O2b O    19.1554  -17.9937
            25  O2b O    19.6691  -19.8908
            26  O3b O    21.0616  -17.4784
            27  C1b C    19.1554  -16.5955
            28  C1b C    19.6691  -21.2890
            29  O7a O    17.9438  -15.8681
            30  C7a C    16.7329  -16.5671
            31  O7a O    15.5220  -15.8681
            32  C1c C    14.3112  -16.5671
            33  C1a C    13.1003  -15.8681
            34  O7a O    18.4331  -22.0200
            35  C7a C    17.2222  -21.3209
            36  O7a O    16.0114  -22.0200
            37  C1c C    14.8006  -21.3209
            38  C1a C    13.5897  -22.0200
            39  O6a O    16.7329  -17.9651
            40  C1a C    14.3112  -17.9652
            41  O6a O    17.2222  -19.9230
            42  C1a C    14.8006  -19.9229
            43  C1a C    24.0154  -20.7900
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     1   7 2
            7     4   8 2
            8    10  13 1
            9    10  14 1
            10   11  15 1
            11   12  16 2
            12   14  17 2
            13   13  15 2
            14   16  17 1
            15    9  10 2
            16    9  11 1
            17    9  12 1
            18   14  18 1
            19   11  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   25  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   28  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   30  39 2
            40   32  40 1
            41   35  41 2
            42   37  42 1
            43   20  43 1 #Up
///
ENTRY       D01983                      Drug
NAME        Sevelamer hydrochloride (JAN/USAN);
            Renagel (TN)
FORMULA     ((C3H5ClO)mon. (C3H7N)mon)co. xHCl
REMARK      Therapeutic category: 2190
            ATC code: V03AE02
            Chemical structure group: DG01161
            Product (DG01161): D01983<JP/US> D06642<US>
EFFICACY    Antihyperphosphatemic
COMMENT     anion exchange resin
INTERACTION  
DBLINKS     CAS: 152751-57-0
            PubChem: 7849045
            ChEBI: 32127
            LigandBox: D01983
            NIKKAJI: J2.045.153J
ATOM        10
            1   X   Cl    9.4375    0.1917
            2   C1y C     3.4457    0.0099
            3   C1x C     2.2079    0.0245
            4   O2x O     2.8247    0.3905
            5   C1b C     4.0667    0.3905
            6   X   Cl    4.6876    0.0245
            7   N1a N    -2.5125    0.3708
            8   C1b C    -1.7958   -0.0375
            9   C2b C    -1.0792    0.3750
            10  C2a C    -0.3625   -0.0333
BOND        8
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     5   6 1
            5     3   4 1
            6     7   8 1
            7     8   9 1
            8     9  10 2
BRACKET     1     8.5200   -0.3700    8.5200    0.7200
            1    10.1800    0.7200   10.1800   -0.3700
            1  x
  ORIGINAL  1    1
  REPEAT    1 
            2     1.9300   -0.5300    1.9300    0.8800
            2     5.2900    0.8800    5.2900   -0.5300
            2  MON
  ORIGINAL  2    2   3   4   5   6
  REPEAT    2 
            3    -3.5900   -0.4700   -3.5900    0.8600
            3     0.5900    0.8600    0.5900   -0.4700
            3  MON
  ORIGINAL  3    7   8   9  10
  REPEAT    3 
            4    -4.1200   -1.2500   -4.1200    1.5900
            4     6.7900    1.5900    6.7900   -1.2500
            4  COP
  ORIGINAL  4    2   3   4   5   6   7   8   9  10
  REPEAT    4 
///
ENTRY       D01984                      Drug
NAME        Esomeprazole magnesium (USP);
            Esomeprazole magnesium hydrate (JAN);
            Esomeprazole magnesium trihydrate;
            Nexium (TN)
FORMULA     (C17H18N3O3S)2. 3H2O. Mg
EXACT_MASS  766.2305
MOL_WEIGHT  767.1671
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2329
            ATC code: A02BC05
            Chemical structure group: DG00023
            Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
            Product (mixture): D11576<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  DISEASE   Gastroesophageal reflux disease [DS:H01602]
            Gastric ulcer [DS:H01634]
            H. pylori eradication [DS:H00320]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 217087-09-7
            PubChem: 7849046
            LigandBox: D01984
ATOM        52
            1   C8x C    20.3918  -19.3472
            2   C8y C    20.3918  -20.7493
            3   C8x C    21.6097  -21.4467
            4   C8x C    21.6097  -18.6427
            5   C8y C    22.8207  -19.3472
            6   C8y C    22.8148  -20.7527
            7   N5x N    24.1500  -21.1904
            8   C8y C    24.9834  -20.0554
            9   N4x N    24.1593  -18.9137 #-
            10  S4a S    26.3731  -20.1218
            11  C1b C    27.0706  -21.3335
            12  C8y C    28.4655  -21.3335
            13  C8y C    29.1663  -22.5426
            14  C8y C    30.5613  -22.5426
            15  C8y C    31.2554  -21.3335
            16  C8x C    30.5613  -20.1245
            17  N5x N    29.1663  -20.1245
            18  C1a C    32.6572  -21.3335
            19  O2a O    31.2587  -23.7576
            20  C1a C    32.6608  -23.7576
            21  C1a C    28.4619  -23.7576
            22  O3c O    27.0682  -18.9053
            23  O2a O    19.1841  -21.4472
            24  C1a C    17.9687  -20.7505
            25  Z   Mg   36.7654  -19.6553 #2+
            26  O0  O    38.0919  -22.0340
            27  C8x C    20.3918  -19.3472
            28  C8x C    21.6097  -18.6427
            29  C8y C    22.8207  -19.3472
            30  C8y C    22.8148  -20.7527
            31  C8x C    21.6097  -21.4467
            32  C8y C    20.3918  -20.7493
            33  O2a O    19.1841  -21.4472
            34  C1a C    17.9687  -20.7505
            35  N5x N    24.1500  -21.1904
            36  C8y C    24.9834  -20.0554
            37  S4a S    26.3731  -20.1218
            38  C1b C    27.0706  -21.3335
            39  C8y C    28.4655  -21.3335
            40  C8y C    29.1663  -22.5426
            41  C8y C    30.5613  -22.5426
            42  C8y C    31.2554  -21.3335
            43  C8x C    30.5613  -20.1245
            44  N5x N    29.1663  -20.1245
            45  C1a C    32.6572  -21.3335
            46  O2a O    31.2587  -23.7576
            47  C1a C    32.6608  -23.7576
            48  C1a C    28.4619  -23.7576
            49  O3c O    27.0682  -18.9053
            50  N4x N    24.1593  -18.9137 #-
            51  O0  O    38.0919  -22.0340
            52  O0  O    38.0919  -22.0340
BOND        52
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
            27   32  31 1
            28   33  34 1
            29   36  37 1
            30   31  30 2
            31   37  38 1 #Up
            32   29  28 2
            33   38  39 1
            34   28  27 1
            35   39  40 2
            36   40  41 1
            37   41  42 2
            38   42  43 1
            39   43  44 2
            40   44  39 1
            41   27  32 2
            42   42  45 1
            43   29  30 1
            44   41  46 1
            45   30  35 1
            46   46  47 1
            47   35  36 2
            48   40  48 1
            49   36  50 1
            50   37  49 2
            51   50  29 1
            52   32  33 1
BRACKET     1    16.3800  -24.7100   16.3800  -17.6400
            1    34.1600  -17.6400   34.1600  -24.7100
            1  2
  ORIGINAL  1    1   4   5   6   3   2  23  24   7   8  10  11  12  13  14  15
            1   16  17  18  19  20  21  22   9
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47  48  49  50
            2    36.1900  -22.9600   36.1900  -21.0700
            2    38.5000  -21.0700   38.5000  -22.9600
            2  3
  ORIGINAL  2   26
  REPEAT    2   51  52
///
ENTRY       D01985                      Drug
NAME        Talaporfin sodium (JAN/USAN);
            Laserphyrin (TN)
FORMULA     C38H37N5O9. 4Na
EXACT_MASS  799.2182
MOL_WEIGHT  799.6876
REMARK      Therapeutic category: 4299
            Product: D01985<JP>
EFFICACY    Antineoplastic, Photosensitizer
COMMENT     For use in photodynamic therapy to destroy tumor tissue
INTERACTION  
DBLINKS     CAS: 220201-34-3
            PubChem: 7849047
            LigandBox: D01985
            NIKKAJI: J1.907.615F
ATOM        56
            1   C8y C    21.1911  -15.9249
            2   C8y C    19.9302  -16.4854
            3   N4x N    21.2845  -14.5239
            4   C8y C    22.5922  -16.4387
            5   C8y C    18.6226  -15.9249
            6   C8y C    22.6856  -14.1970
            7   C8y C    23.4329  -15.3646
            8   C1y C    17.4083  -16.5788
            9   N5x N    18.3890  -14.5706
            10  C8x C    23.1993  -12.9360
            11  N4x N    18.2956  -11.5348
            12  C1y C    16.3808  -15.6448
            13  C8y C    17.0346  -14.3371
            14  C8y C    22.6856  -11.6750
            15  C8y C    18.4825  -10.1338
            16  C8y C    16.9412  -11.7684
            17  C8x C    16.4742  -13.0761
            18  C8y C    23.2927  -10.4140
            19  N5x N    21.2378  -11.4415
            20  C8y C    17.2215   -9.5733
            21  C8x C    19.7435   -9.4799
            22  C8y C    16.2874  -10.5541
            23  C8y C    22.3120   -9.4332
            24  C8y C    21.0510  -10.0871
            25  C2b C    17.2215   -8.1723
            26  C1a C    14.8863  -10.5541
            27  C1a C    22.3120   -8.0322
            28  C2a C    18.4358   -7.4250
            29  C1b C    24.6939  -10.1805
            30  C1a C    25.6279  -11.3014
            31  C1a C    14.9330  -15.6448
            32  C1a C    24.6939  -15.3646
            33  C1b C    17.4083  -17.9799
            34  C6a C    22.5922  -17.8397
            35  O6a O    23.8065  -18.5404 #-
            36  O6a O    21.3779  -18.5404
            37  C1b C    16.1940  -18.6805
            38  C1b C    20.6308  -17.6997
            39  C5a C    19.9302  -18.9139
            40  N1b N    20.6308  -20.1282
            41  C1c C    19.9302  -21.3425
            42  C1b C    20.6308  -22.5568
            43  C6a C    19.9302  -23.7711
            44  O5a O    18.5292  -18.9139
            45  C6a C    18.5292  -21.3425
            46  O6a O    17.8286  -20.1282
            47  O6a O    17.8286  -22.5568 #-
            48  O6a O    18.5292  -23.7711
            49  O6a O    20.6308  -24.9853 #-
            50  C6a C    14.9719  -17.9745
            51  O6a O    13.7599  -18.6738 #-
            52  O6a O    14.9724  -16.5927
            53  Z   Na   15.7536  -22.5437 #+
            54  Z   Na   25.3217  -18.5297 #+
            55  Z   Na   22.1011  -25.0173 #+
            56  Z   Na   11.6142  -18.7177 #+
BOND        56
            1    11  15 1
            2    11  16 1
            3    13  17 2
            4    14  18 1
            5    14  19 2
            6    15  20 2
            7    15  21 1
            8    16  22 2
            9    18  23 2
            10   19  24 1
            11   20  25 1
            12   22  26 1
            13   23  27 1
            14    6   7 1
            15   12  13 1
            16   16  17 1
            17   20  22 1
            18   21  24 2
            19   23  24 1
            20   25  28 2
            21   18  29 1
            22   29  30 1
            23    1   2 2
            24    1   3 1
            25    1   4 1
            26    2   5 1
            27    3   6 1
            28    4   7 2
            29    5   8 1
            30    5   9 2
            31    6  10 2
            32    8  12 1
            33    9  13 1
            34   12  31 1 #Down
            35   10  14 1
            36    7  32 1
            37    8  33 1 #Up
            38    4  34 1
            39   34  35 1
            40   34  36 2
            41   33  37 1
            42    2  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   39  44 2
            49   41  45 1 #Up
            50   45  46 2
            51   45  47 1
            52   43  48 2
            53   43  49 1
            54   37  50 1
            55   50  51 1
            56   50  52 2
///
ENTRY       D01986                      Drug
NAME        Estriol tripropionate (JAN);
            Estriol (TN)
FORMULA     C27H36O6
EXACT_MASS  456.2512
MOL_WEIGHT  456.5711
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CA04 G03CC06
            Chemical structure group: DG00463
            Product (DG00463): D00185<JP>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 2236-31-9
            PubChem: 7849048
            ChEBI: 188607
            LigandBox: D01986
            NIKKAJI: J21.490F
ATOM        33
            1   C1y C    25.4800  -28.0700
            2   C1y C    24.2900  -28.7700
            3   C1z C    25.4800  -26.6700
            4   C1x C    27.8600  -28.0700
            5   C1y C    23.1000  -28.0700
            6   C1x C    24.2900  -30.1000
            7   C1y C    26.6700  -25.9700
            8   C1x C    24.2900  -26.0400
            9   C1y C    27.8600  -26.6700
            10  C8y C    21.9100  -28.7700
            11  C1x C    23.1000  -26.6700
            12  C1x C    23.1000  -30.8000
            13  O7a O    29.0500  -26.0400
            14  C8y C    21.9100  -30.1000
            15  C8x C    20.7900  -28.0700
            16  C8x C    20.7900  -30.8000
            17  C8x C    19.6000  -28.7700
            18  C8y C    19.6000  -30.1000
            19  C1a C    25.4800  -25.2700
            20  O7a O    26.6700  -24.5700
            21  C7a C    27.8600  -23.8700
            22  C1b C    29.0500  -24.5700
            23  C1a C    30.2400  -23.8700
            24  O6a O    27.8600  -22.4700
            25  C7a C    30.2400  -26.7400
            26  C1b C    31.4300  -26.0400
            27  O6a O    30.2400  -28.1400
            28  C1a C    32.6200  -26.7400
            29  O7a O    18.3847  -30.7951
            30  C7a C    17.1963  -30.1023
            31  C1b C    15.9999  -30.7865
            32  C1a C    14.8187  -30.0981
            33  O6a O    17.2020  -28.7001
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    9  13 1 #Down
            13   10  14 2
            14   10  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7   9 1
            19    8  11 1
            20   12  14 1
            21   17  18 1
            22    3  19 1 #Up
            23    7  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   21  24 2
            28   13  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   18  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   30  33 2
///
ENTRY       D01987                      Drug
NAME        Pipethanate ethobromide (JAN);
            Panpurol (TN)
FORMULA     C23H30NO3. Br
EXACT_MASS  447.1409
MOL_WEIGHT  448.3932
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 23182-46-9
            PubChem: 7849049
            LigandBox: D01987
            NIKKAJI: J244.002D
ATOM        28
            1   X   Br   29.3939  -21.4153 #-
            2   C1x C    16.2372  -19.9456
            3   N2y N    17.4493  -20.6455 #+
            4   C1b C    18.6615  -19.9456
            5   C1b C    19.8736  -20.6455
            6   O7a O    21.0856  -19.9456
            7   C7a C    22.2978  -20.6455
            8   C1d C    23.5099  -19.9456
            9   C8y C    24.7221  -20.6455
            10  C8x C    25.9343  -19.9456
            11  C1x C    15.0250  -20.6455
            12  C1x C    15.0250  -22.0452
            13  C1x C    16.2372  -22.7450
            14  C1x C    17.4493  -22.0452
            15  C8y C    23.5099  -18.5460
            16  C8x C    24.7262  -17.8438
            17  C8x C    24.7262  -16.4443
            18  C8x C    23.5139  -15.7444
            19  C8x C    22.2978  -16.4466
            20  C8x C    22.2978  -17.8461
            21  C8x C    24.7221  -22.0452
            22  C8x C    25.9343  -22.7450
            23  C8x C    27.1464  -22.0452
            24  C8x C    27.1464  -20.6455
            25  O1a O    24.7221  -19.2458
            26  O6a O    22.2978  -22.0449
            27  C1b C    17.4493  -19.2455
            28  C1a C    16.2244  -18.5382
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     2  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14   3 1
            14    8  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
            21    9  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  10 2
            26    8  25 1
            27    7  26 2
            28    3  27 1
            29   27  28 1
///
ENTRY       D01988                      Drug
NAME        Metofluthrin (JAN)
FORMULA     C18H20F4O3
EXACT_MASS  360.1349
MOL_WEIGHT  360.3432
REMARK      Same as: C13487
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 240494-70-6
            PubChem: 7849050
            ChEBI: 79396
            LigandBox: D01988
            NIKKAJI: J1.801.629J
ATOM        25
            1   C1y C    29.1261  -16.6976
            2   C1z C    28.4294  -15.4434
            3   C1y C    27.7327  -16.6975
            4   C8y C    33.9565  -16.6511
            5   C1b C    32.7490  -15.9544
            6   O7a O    31.5413  -16.6511
            7   C7a C    30.3337  -15.9544
            8   C2b C    26.5251  -15.9544
            9   C1a C    27.7327  -14.2358
            10  C1a C    29.1261  -14.2358
            11  O6a O    30.3337  -14.5610
            12  C8y C    33.9565  -18.0444
            13  C8y C    35.1642  -18.7411
            14  C8y C    36.3718  -18.0444
            15  C8y C    36.3718  -16.6511
            16  C8y C    35.1642  -15.9544
            17  X   F    35.1642  -14.5610
            18  X   F    37.5794  -15.9544
            19  C1b C    37.5794  -18.7411
            20  X   F    35.1642  -20.1345
            21  X   F    32.7490  -18.7411
            22  O2a O    38.7983  -18.0368
            23  C1a C    40.0167  -18.7396
            24  C2b C    25.2881  -16.6231
            25  C1a C    24.1096  -15.8981
BOND        26
            1     6   7 1
            2     7  11 2
            3     7   1 1
            4     3   8 1
            5     1   2 1
            6     4  12 2
            7    12  13 1
            8    13  14 2
            9    14  15 1
            10   15  16 2
            11   16   4 1
            12    4   5 1
            13   16  17 1
            14   15  18 1
            15    1   3 1
            16   14  19 1
            17   13  20 1
            18    5   6 1
            19   12  21 1
            20    2   9 1
            21    3   2 1
            22    2  10 1
            23   19  22 1
            24   22  23 1
            25    8  24 2
            26   24  25 1
///
ENTRY       D01989                      Drug
NAME        Estriol diacetate benzoate (JAN);
            Estriol benzoate diacetate;
            Holin (TN)
FORMULA     C29H32O6
EXACT_MASS  476.2199
MOL_WEIGHT  476.5608
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CA04 G03CC06
            Chemical structure group: DG00463
            Product (DG00463): D00185<JP>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 2508-47-6
            PubChem: 7849051
            ChEBI: 188896
            LigandBox: D01989
            NIKKAJI: J28.128J
ATOM        35
            1   C8x C    16.3800  -31.6400
            2   C8y C    16.3800  -33.0400
            3   C8x C    17.5924  -33.7400
            4   C8y C    18.8049  -33.0400
            5   C8y C    18.8049  -31.6400
            6   C8x C    17.5924  -30.9400
            7   C1x C    20.0173  -33.7400
            8   C1x C    21.2297  -33.0400
            9   C1y C    21.2297  -31.6400
            10  C1y C    20.0173  -30.9400
            11  C1y C    22.4422  -30.9400
            12  C1z C    22.4422  -29.5400
            13  C1x C    21.2297  -28.8400
            14  C1x C    20.0173  -29.5400
            15  C1x C    24.8670  -30.9400
            16  C1y C    24.8670  -29.5400
            17  C1y C    23.6546  -28.8400
            18  O7a O    15.1676  -33.7400
            19  C7a C    13.9721  -33.0496
            20  C8y C    12.7847  -33.7351
            21  O6a O    13.9720  -31.6403
            22  C8x C    11.5935  -33.0471
            23  C8x C    10.3810  -33.7469
            24  C8x C    10.3808  -35.1469
            25  C8x C    11.5720  -35.8349
            26  C8x C    12.7845  -35.1351
            27  O7a O    23.6546  -27.4400
            28  C7a C    24.8711  -26.7377
            29  C1a C    26.0686  -27.4292
            30  O6a O    24.8711  -25.3402
            31  O7a O    26.0666  -28.8473
            32  C7a C    27.2559  -29.5340
            33  C1a C    28.4462  -28.8466
            34  O6a O    27.2560  -30.9398
            35  C1a C    22.4422  -28.1400
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   20  26 1
            31   17  27 1 #Up
            32   27  28 1
            33   28  29 1
            34   28  30 2
            35   16  31 1 #Down
            36   31  32 1
            37   32  33 1
            38   32  34 2
            39   12  35 1 #Up
///
ENTRY       D01990                      Drug
NAME        Clindamycin palmitate hydrochloride (JAN/USP);
            Cleocin pediatric (TN)
FORMULA     C34H63ClN2O6S. HCl
EXACT_MASS  698.3862
MOL_WEIGHT  699.8528
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      ATC code: D10AF01 G01AA10 J01FF01
            Chemical structure group: DG00435
            Product (DG00435): D01073<JP/US> D01990<US> D02132<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Infections due to susceptible strains of streptococci [DS:H00333]
            Infections due to susceptible strains of staphylococci [DS:H01175]
COMMENT     Semisynthetic lincosamide
            Active form of prodrug: Clindamycin [DR:D00277]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 25507-04-4
            PubChem: 7849052
            ChEBI: 34647
            LigandBox: D01990
            NIKKAJI: J243.798H
ATOM        45
            1   C1y C    10.6416  -15.4011
            2   C1y C    10.6416  -16.8012
            3   C1y C    11.8541  -17.5012
            4   C1y C    13.0667  -16.8012
            5   C1y C    13.0667  -15.4011
            6   O2x O    11.8541  -14.7011
            7   S2a S    14.2805  -14.7003
            8   C1a C    14.2805  -13.3009
            9   O7a O    14.2825  -17.5023
            10  C7a C    15.4952  -16.8023
            11  C1b C    16.7079  -17.5023
            12  C1b C    17.9205  -16.8023
            13  C1b C    19.1331  -17.5023
            14  C1b C    20.3458  -16.8023
            15  C1b C    21.5584  -17.5023
            16  C1b C    22.7710  -16.8023
            17  C1b C    23.9836  -17.5023
            18  C1b C    25.1962  -16.8023
            19  C1b C    26.4088  -17.5023
            20  C1b C    27.6214  -16.8023
            21  C1b C    28.8340  -17.5023
            22  C1b C    30.0466  -16.8023
            23  C1b C    31.2593  -17.5023
            24  C1b C    32.4718  -16.8023
            25  C1a C    33.6846  -17.5023
            26  O1a O    11.8541  -18.9026
            27  O1a O     9.4295  -17.5009
            28  C1c C     9.4304  -14.7018
            29  N1b N     8.2170  -15.4023
            30  C1c C     9.4304  -13.3017
            31  X   Cl    8.2171  -12.6012
            32  C1a C    10.6423  -12.6020
            33  C5a C     7.0033  -14.7020
            34  C1y C     5.7906  -15.4020
            35  O5a O     7.0031  -13.3017
            36  N1y N     4.5099  -14.8319
            37  C1x C     3.5720  -15.8736
            38  C1y C     4.2728  -17.0877
            39  C1x C     5.6441  -16.7962
            40  C1a C     4.2218  -13.4758
            41  C1b C     3.7093  -18.3540
            42  C1b C     2.2975  -18.5028
            43  C1a C     1.7342  -19.7685
            44  O6a O    15.4952  -15.3995
            45  X   Cl   36.7255  -16.3329
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26    3  26 1 #Up
            27    2  27 1 #Up
            28    1  28 1
            29   28  29 1
            30   28  30 1
            31   30  31 1 #Up
            32   30  32 1
            33   29  33 1
            34   34  33 1 #Down
            35   33  35 2
            36   34  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   34  39 1
            41   36  40 1
            42   38  41 1 #Up
            43   41  42 1
            44   42  43 1
            45   10  44 2
///
ENTRY       D01991                      Drug
NAME        Ecabet sodium hydrate (JP18);
            Ecabet sodium;
            Gastrom (TN)
FORMULA     C20H27O5S. 5H2O. Na
EXACT_MASS  492.2005
MOL_WEIGHT  492.5565
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Chemical structure group: DG01869
            Product (DG01869): D01991<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     PubChem: 7849053
            LigandBox: D01991
ATOM        32
            1   Z   Na   25.1767  -15.6567 #+
            2   C8x C    30.8463  -16.4071
            3   C8y C    32.0578  -17.1079
            4   C8y C    32.0561  -18.5082
            5   C8x C    30.8430  -19.2078
            6   C8y C    29.6315  -18.5070
            7   C8y C    29.6331  -17.1066
            8   S4a S    28.4216  -16.4058
            9   O1d O    27.7208  -17.6173
            10  O1d O    29.1224  -15.1944
            11  O1d O    27.2101  -15.7050 #-
            12  C1c C    28.4184  -19.2065
            13  C1a C    28.4167  -20.6069
            14  C1a C    27.2069  -18.5057
            15  C1z C    33.2708  -16.4083
            16  C1y C    34.4823  -17.1091
            17  C1x C    34.4807  -18.5095
            18  C1x C    33.2676  -19.2090
            19  C1x C    33.2725  -15.0080
            20  C1x C    34.4856  -14.3084
            21  C1x C    35.6970  -15.0092
            22  C1z C    35.6954  -16.4096
            23  C1a C    32.0594  -15.7075
            24  C1a C    36.9085  -15.7100
            25  C6a C    36.9069  -17.1104
            26  O6a O    38.1200  -16.4108
            27  O6a O    36.9053  -18.5107
            28  O0  O    37.3800  -20.7200
            29  O0  O    37.3800  -20.7200
            30  O0  O    37.3800  -20.7200
            31  O0  O    37.3800  -20.7200
            32  O0  O    37.3800  -20.7200
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 2
            10    8  11 1
            11    6  12 1
            12   12  13 1
            13   12  14 1
            14    3  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    4  18 1
            19   15  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
            24   15  23 1 #Down
            25   22  24 1 #Down
            26   22  25 1 #Up
            27   25  26 1
            28   25  27 2
BRACKET     1    35.2100  -21.6300   35.2100  -19.8100
            1    38.0800  -19.8100   38.0800  -21.6300
            1  5
  ORIGINAL  1   29
  REPEAT    1   30  31  32  33
///
ENTRY       D01992                      Drug
NAME        Tandospirone citrate (JAN/USAN);
            SM 3997;
            Sediel (TN)
FORMULA     C21H29N5O2. C6H8O7
EXACT_MASS  575.2591
MOL_WEIGHT  575.6108
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Therapeutic category: 1129
            Chemical structure group: DG01306
            Product (DG01306): D01992<JP>
EFFICACY    Antianxiety, Serotonin 5-HT1A receptor agonist
COMMENT     Busupirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 112457-95-1
            PubChem: 7849054
            ChEBI: 32182
            LigandBox: D01992
            NIKKAJI: J354.314E
ATOM        41
            1   C1d C    38.3679  -18.1597
            2   C1b C    37.1577  -18.8115
            3   C1b C    39.5782  -18.8115
            4   C6a C    39.0662  -16.9029
            5   O1a O    37.6697  -16.9029
            6   C6a C    35.9473  -18.1597
            7   C6a C    39.5782  -20.2079
            8   O6a O    38.3679  -15.6926
            9   O6a O    40.4627  -16.9029
            10  O6a O    34.7372  -18.8580
            11  O6a O    40.7886  -20.9062
            12  O6a O    38.3679  -20.9062
            13  O6a O    35.9973  -16.7712
            14  C1b C    29.5688  -15.5093
            15  C1b C    28.3586  -14.8113
            16  C1b C    27.1483  -15.5093
            17  C1b C    25.9381  -14.8113
            18  N1y N    24.7277  -15.5093
            19  C1x C    24.7277  -16.9059
            20  C1x C    23.5174  -17.6040
            21  N1y N    22.3072  -16.9059
            22  C1x C    22.3072  -15.5093
            23  C1x C    23.5174  -14.8113
            24  C8y C    21.1435  -17.6040
            25  N5x N    21.1435  -19.0005
            26  C8x C    19.9332  -19.6988
            27  C8x C    18.7229  -19.0005
            28  C8x C    18.7229  -17.6040
            29  N5x N    19.9332  -16.9059
            30  C1x C    35.4390  -14.0266
            31  C1x C    35.4550  -15.4236
            32  C1y C    34.2535  -16.1368
            33  C1y C    33.0359  -15.4530
            34  C1y C    33.0199  -14.0560
            35  C1y C    34.2215  -13.3427
            36  C5x C    31.7227  -15.8899
            37  N1y N    30.8599  -14.7647
            38  C5x C    31.6883  -13.5749
            39  O5x O    31.2921  -12.2845
            40  O5x O    31.3280  -17.1631
            41  C1x C    33.8444  -14.6792
BOND        44
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    1   2 1
            12    6  13 2
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   18  23 1
            23   21  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   30  35 1
            36   36  37 1
            37   37  38 1
            38   34  38 1
            39   38  39 2
            40   36  40 2
            41   35  41 1 #Down
            42   32  41 1 #Down
            43   33  36 1
            44   14  37 1
///
ENTRY       D01993                      Drug
NAME        Polidocanol (JAN);
            Asclera (TN);
            Aethoxysklerol (TN);
            Varithena (TN)
FORMULA     C12H26O(C2H4O)n
CLASS       Blood modifier agent
             DG02016  Hemostatics
REMARK      Therapeutic category: 3329
            ATC code: C05BB02
            Product: D01993<JP/US>
EFFICACY    Antivaricose, Hemostatic, Sclerosing agent
COMMENT     average polymer, n=9
INTERACTION  
DBLINKS     CAS: 3055-99-0
            PubChem: 7849055
            LigandBox: D01993
            NIKKAJI: J205.362D
ATOM        16
            1   O1a O    22.1200  -18.5500
            2   C1b C    23.7524  -17.8500
            3   C1b C    24.9649  -18.5500
            4   O2a O    26.1773  -17.8500
            5   C1b C    27.3897  -18.5500
            6   C1b C    28.6022  -17.8500
            7   C1b C    29.8353  -18.5622
            8   C1b C    31.0415  -17.8660
            9   C1b C    32.2233  -18.5485
            10  C1b C    33.4176  -17.8591
            11  C1b C    34.6053  -18.5450
            12  C1b C    35.7966  -17.8573
            13  C1b C    36.9858  -18.5441
            14  C1b C    38.1763  -17.8568
            15  C1b C    39.3660  -18.5438
            16  C1a C    40.5563  -17.8567
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
BRACKET     1    23.4500  -19.9500   23.4500  -16.8000
            1    26.6000  -16.8000   26.6000  -19.9500
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D01994                      Drug
NAME        Mosapride citrate hydrate (JP18);
            Mosapride citrate dihydrate;
            Gasmotin (TN)
FORMULA     C21H25ClFN3O3. C6H8O7. 2H2O
EXACT_MASS  649.205
MOL_WEIGHT  650.047
CLASS       Gastrointestinal agent
             DG01763  Propulsive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C13494
            Therapeutic category: 2399
            ATC code: A03FA09
            Chemical structure group: DG01285
            Product (DG01285): D01994<JP>
EFFICACY    Prokinetic, Serotonin receptor agonist
TARGET      HTR4 [HSA:3360] [KO:K04160]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 636582-62-2
            PubChem: 7849056
            ChEBI: 31867
            LigandBox: D01994
ATOM        44
            1   C1d C    22.8158  -18.4544
            2   C1b C    21.6014  -19.1548
            3   C1b C    24.0300  -19.1548
            4   C6a C    23.5163  -17.2400
            5   O1a O    22.1152  -17.2400
            6   C6a C    20.3871  -18.5010
            7   C6a C    24.0300  -20.5560
            8   O6a O    22.8158  -16.0258
            9   O6a O    24.9173  -17.2400
            10  O6a O    19.1729  -19.2016
            11  O6a O    20.3871  -17.1000
            12  O6a O    25.2443  -21.2565
            13  O6a O    22.8158  -21.2565
            14  O0  O    14.7000  -18.8300
            15  C8y C    10.7100  -13.1600
            16  C8y C    10.7100  -11.7600
            17  C8x C    11.9700  -11.0600
            18  C8y C    13.1600  -11.7600
            19  C8y C    13.1600  -13.1600
            20  C8x C    11.9700  -13.8600
            21  C5a C    14.3500  -13.8600
            22  N1b N    15.6100  -13.1600
            23  C1b C    16.8000  -13.8600
            24  C1y C    17.9900  -13.1600
            25  O2x O    17.9900  -11.7600
            26  C1x C    19.2500  -11.0600
            27  C1x C    20.4400  -11.7600
            28  N1y N    20.4400  -13.1600
            29  C1x C    19.2500  -13.8600
            30  O2a O    14.3500  -11.0600
            31  C1b C    15.6100  -11.7600
            32  C1a C    16.8000  -11.0600
            33  X   Cl    9.5200  -13.8600
            34  N1a N     9.5200  -11.0600
            35  O5a O    14.3500  -15.2600
            36  C1b C    21.6300  -13.8600
            37  C8y C    22.8900  -13.1600
            38  C8x C    22.8900  -11.7600
            39  C8x C    24.0800  -11.0600
            40  C8y C    25.2700  -11.7600
            41  C8x C    25.2700  -13.1600
            42  C8x C    24.0800  -13.8600
            43  X   F    26.5300  -11.0600
            44  O0  O    14.7000  -18.8300
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 2
            18   15  20 1
            19   19  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   24  29 1
            29   18  30 1
            30   30  31 1
            31   31  32 1
            32   15  33 1
            33   16  34 1
            34   21  35 2
            35   28  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   37  42 1
            43   40  43 1
BRACKET     1    12.3200  -19.8800   12.3200  -17.8500
            1    15.4700  -17.8500   15.4700  -19.8800
            1  2
  ORIGINAL  1   14
  REPEAT    1   44
///
ENTRY       D01995            Mixture   Drug
NAME        Inosine pranobex (JAN);
            Isoprinosine (TN)
FORMULA     (C9H9NO3. C5H13NO)3. C10H12N4O5
EXACT_MASS  1114.5546
MOL_WEIGHT  1115.2325
COMPONENT   Inosine [DR:D00054], Dimepranol acedoben [DR:D03836]
REMARK      Therapeutic category: 6290
            ATC code: D06BB05 G01AX02 J05AX05 S01XA10
            Chemical structure group: DG00407
            Product (DG00407): D01995<JP>
EFFICACY    Antiviral, Immunostimulant
TARGET      Paramyxoviridae RNA-directed RNA polymerase L [KO:K19376]
DBLINKS     CAS: 36703-88-5
            PubChem: 7849057
            LigandBox: D01995
            NIKKAJI: J369.234E
ATOM        79
            1   N4y N    21.1777  -12.9650
            2   C8y C    19.8793  -12.5516
            3   C1y C    20.2985  -14.8644
            4   C8x C    21.9868  -11.8732
            5   C8y C    19.8793  -11.1764
            6   N5x N    18.6872  -13.2417
            7   O2x O    19.1952  -14.0742
            8   C1y C    19.8793  -16.1700
            9   N5x N    21.1835  -10.7513
            10  C8y C    18.6872  -10.4980
            11  C8x C    17.5127  -12.5516
            12  C1y C    18.1036  -14.8644
            13  C1y C    18.5099  -16.1700
            14  O1a O    20.6826  -17.2675
            15  N4x N    17.5127  -11.1764
            16  O5x O    18.6815   -9.1400
            17  C1b C    16.8169  -14.4395
            18  O1a O    17.7135  -17.2616
            19  O1a O    15.8011  -15.3491
            20  C1b C    27.8040  -15.1579
            21  N1c N    28.9514  -15.9246
            22  C1c C    26.5758  -15.7747
            23  C1a C    29.0034  -17.3026
            24  C1a C    25.3594  -15.1520
            25  C1a C    30.2880  -15.2327
            26  O1a O    26.5702  -17.1694
            27  C8y C    31.0786  -11.9695
            28  C6a C    32.2891  -12.6621
            29  C8x C    31.0786  -10.5670
            30  C8x C    29.8680  -12.6680
            31  O6a O    33.4996  -11.9695
            32  O6a O    32.2891  -14.0647
            33  C8x C    29.8680   -9.8627
            34  C8x C    28.6632  -11.9753
            35  C8y C    28.6574  -10.5670
            36  N1b N    27.4411   -9.8686
            37  C5a C    26.2423  -10.5670
            38  C1a C    25.0377   -9.8686
            39  O5a O    26.2443  -11.9922
            40  C1b C    27.8040  -15.1579
            41  N1c N    28.9514  -15.9246
            42  C1a C    29.0034  -17.3026
            43  C1a C    30.2880  -15.2327
            44  C1c C    26.5758  -15.7747
            45  C1a C    25.3594  -15.1520
            46  O1a O    26.5702  -17.1694
            47  C8y C    31.0786  -11.9695
            48  C6a C    32.2891  -12.6621
            49  O6a O    33.4996  -11.9695
            50  O6a O    32.2891  -14.0647
            51  C8x C    31.0786  -10.5670
            52  C8x C    29.8680   -9.8627
            53  C8y C    28.6574  -10.5670
            54  N1b N    27.4411   -9.8686
            55  C5a C    26.2423  -10.5670
            56  C1a C    25.0377   -9.8686
            57  O5a O    26.2443  -11.9922
            58  C8x C    28.6632  -11.9753
            59  C8x C    29.8680  -12.6680
            60  C1b C    27.8040  -15.1579
            61  N1c N    28.9514  -15.9246
            62  C1a C    29.0034  -17.3026
            63  C1a C    30.2880  -15.2327
            64  C1c C    26.5758  -15.7747
            65  C1a C    25.3594  -15.1520
            66  O1a O    26.5702  -17.1694
            67  C8y C    31.0786  -11.9695
            68  C6a C    32.2891  -12.6621
            69  O6a O    33.4996  -11.9695
            70  O6a O    32.2891  -14.0647
            71  C8x C    31.0786  -10.5670
            72  C8x C    29.8680   -9.8627
            73  C8y C    28.6574  -10.5670
            74  N1b N    27.4411   -9.8686
            75  C5a C    26.2423  -10.5670
            76  C1a C    25.0377   -9.8686
            77  O5a O    26.2443  -11.9922
            78  C8x C    28.6632  -11.9753
            79  C8x C    29.8680  -12.6680
BOND        78
            1    13  18 1 #Down
            2    17  19 1
            3     5   9 1
            4    11  15 1
            5    12  13 1
            6     1   2 1
            7     3   1 1 #Up
            8     1   4 1
            9     2   5 2
            10    2   6 1
            11    3   7 1
            12    3   8 1
            13    4   9 2
            14    5  10 1
            15    6  11 2
            16    7  12 1
            17    8  13 1
            18    8  14 1 #Down
            19   10  15 1
            20   10  16 2
            21   12  17 1 #Up
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1
            26   21  25 1
            27   22  26 1
            28   27  28 1
            29   27  29 1
            30   27  30 2
            31   28  31 1
            32   28  32 2
            33   29  33 2
            34   30  34 1
            35   33  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   34  35 2
            40   37  39 2
            41   40  41 1
            42   40  44 1
            43   41  42 1
            44   44  45 1
            45   41  43 1
            46   44  46 1
            47   47  48 1
            48   47  51 1
            49   47  59 2
            50   48  49 1
            51   48  50 2
            52   51  52 2
            53   59  58 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   58  53 2
            59   55  57 2
            60   60  61 1
            61   60  64 1
            62   61  62 1
            63   64  65 1
            64   61  63 1
            65   64  66 1
            66   67  68 1
            67   67  71 1
            68   67  79 2
            69   68  69 1
            70   68  70 2
            71   71  72 2
            72   79  78 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   75  76 1
            77   78  73 2
            78   75  77 2
BRACKET     1    23.2400  -18.5500   23.2400   -8.2600
            1    34.8600   -8.2600   34.8600  -18.5500
            1  3
  ORIGINAL  1   20  21  23  25  22  24  26  27  28  31  32  29  33  35  36  37
            1   38  39  34  30
  REPEAT    1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71
            1   72  73  74  75  76  77  78  79
///
ENTRY       D01996                      Drug
NAME        Tosufloxacin tosylate hydrate (JP18);
            Tosufloxacin tosilate;
            Ozex (TN);
            Tosuxacin (TN)
FORMULA     C19H15F3N4O3. C7H8O3S. H2O
EXACT_MASS  594.1396
MOL_WEIGHT  594.5595
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 1319 6241
            ATC code: J01MA22
            Chemical structure group: DG01217
            Product (DG01217): D01996<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     PubChem: 7849058
            ChEBI: 32248
            LigandBox: D01996
ATOM        41
            1   C8y C    18.4652  -14.7295
            2   N4y N    19.6754  -15.4278
            3   C8y C    18.4652  -13.3329
            4   N5x N    17.2548  -15.4278
            5   C8y C    19.6755  -16.8243
            6   C8x C    20.8859  -14.7295
            7   C8y C    19.6290  -12.6346
            8   C8x C    17.2548  -12.6346
            9   C8y C    16.0444  -14.7295
            10  C8y C    20.8860  -17.5227
            11  C8x C    18.4652  -17.5227
            12  C8y C    20.8859  -13.3329
            13  O5x O    19.6290  -11.2380
            14  C8y C    16.0444  -13.3329
            15  N1y N    14.8340  -15.4742
            16  C8x C    20.8860  -18.9657
            17  X   F    22.0963  -16.8243
            18  C8x C    18.4652  -18.9193
            19  C6a C    22.0497  -12.6346
            20  X   F    14.8340  -12.6346
            21  C8y C    19.6755  -19.6174
            22  O6a O    23.2601  -13.3329
            23  O6a O    22.0497  -11.2380
            24  X   F    19.6755  -21.0605
            25  C1x C    13.5475  -14.9442
            26  C1x C    12.6459  -16.0041
            27  C1y C    13.3752  -17.1890
            28  C1x C    14.8208  -16.8616
            29  N1a N    12.8271  -18.4910
            30  C8y C    26.9981  -15.7899
            31  C8x C    25.7805  -16.4924
            32  C8x C    28.2156  -16.4924
            33  S4a S    26.9980  -14.4316
            34  C8x C    25.7805  -17.8973
            35  C8x C    28.2156  -17.8973
            36  O1d O    25.5931  -14.4316
            37  O1d O    28.4029  -14.4316
            38  O1d O    26.9980  -13.0736
            39  C8y C    26.9981  -18.6465
            40  C1a C    26.9981  -20.0046
            41  O0  O    31.5933  -16.1000
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   27  29 1
            33   30  31 1
            34   30  32 2
            35   30  33 1
            36   31  34 2
            37   32  35 1
            38   33  36 2
            39   33  37 2
            40   33  38 1
            41   34  39 1
            42   39  40 1
            43   35  39 2
///
ENTRY       D01997                      Drug
NAME        Budralazine (JAN/INN);
            Buterazine (TN)
FORMULA     C14H16N4
EXACT_MASS  240.1375
MOL_WEIGHT  240.3036
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
EFFICACY    Antihypertensive, Vasodilator
COMMENT     Hydrazinophthalazine derivative
DBLINKS     CAS: 36798-79-5
            PubChem: 7849059
            LigandBox: D01997
            NIKKAJI: J3.183F
ATOM        18
            1   C8x C    20.7669  -17.5936
            2   C8x C    20.7669  -18.9936
            3   C8x C    21.9794  -19.6936
            4   C8y C    23.1918  -18.9936
            5   C8y C    23.1918  -17.5936
            6   C8x C    21.9794  -16.8936
            7   C8x C    24.4043  -19.6936
            8   N5x N    25.6167  -18.9936
            9   N4x N    25.6167  -17.5936
            10  C8y C    24.4043  -16.8936
            11  N2b N    24.4043  -15.4936
            12  N2b N    25.6188  -14.7924
            13  C2c C    25.6188  -13.3935
            14  C1a C    24.4084  -12.6947
            15  C2b C    26.8330  -12.6925
            16  C2c C    26.8333  -11.2702
            17  C1a C    28.0284  -10.5804
            18  C1a C    25.6035  -10.5597
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   16  18 1
///
ENTRY       D01998                      Drug
NAME        Prednisolone farnesylate (JAN);
            PNF 21;
            Farnerate (TN)
FORMULA     C36H50O6
EXACT_MASS  578.3607
MOL_WEIGHT  578.7786
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 118244-44-3
            PubChem: 7849060
            ChEBI: 32043
            LigandBox: D01998
            NIKKAJI: J510.522F
ATOM        42
            1   C1y C    30.8122  -21.1038
            2   C1y C    29.6006  -21.7562
            3   C1z C    30.8122  -19.7057
            4   C1x C    33.2356  -21.1038
            5   C1y C    28.4355  -21.0571
            6   C1x C    29.6006  -23.1543
            7   C1z C    32.0239  -19.0532
            8   C1x C    29.6472  -19.0066
            9   C1a C    30.7656  -18.4940
            10  C1x C    33.2356  -19.7523
            11  C1z C    27.2238  -21.7562
            12  C1y C    28.4355  -19.7057
            13  C1x C    28.3889  -23.8534
            14  C5a C    32.0239  -17.6551
            15  O1a O    33.3288  -18.6804
            16  C2y C    27.2238  -23.1543
            17  C2x C    26.0121  -21.0571
            18  C1a C    27.2238  -20.4514
            19  O1a O    27.2238  -19.0066
            20  C1b C    33.1890  -16.9561
            21  O5a O    30.8122  -16.9561
            22  C2x C    26.0121  -23.8534
            23  C2x C    24.8471  -21.7562
            24  O7a O    34.4007  -17.6551
            25  C5x C    24.8471  -23.1543
            26  C7a C    35.5657  -16.9561
            27  O5x O    23.6353  -23.8534
            28  C2b C    36.7775  -17.6551
            29  O6a O    35.5657  -15.5579
            30  C2c C    37.9891  -16.9561
            31  C1b C    39.2008  -17.6551
            32  C1b C    40.3658  -16.9561
            33  C1a C    37.9891  -15.5554
            34  C2b C    41.5583  -17.6644
            35  C2c C    42.7708  -16.9643
            36  C1b C    43.9834  -17.6644
            37  C1b C    45.1960  -16.9643
            38  C2b C    46.4086  -17.6644
            39  C1a C    42.7708  -15.5641
            40  C2c C    47.6246  -16.9624
            41  C1a C    48.8395  -17.6638
            42  C1a C    47.6246  -15.5641
BOND        45
            1     3   7 1
            2     3   8 1
            3     3   9 1 #Up
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     7  15 1 #Down
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1 #Up
            14   14  20 1
            15   14  21 2
            16   16  22 2
            17   17  23 2
            18   20  24 1
            19   22  25 1
            20   24  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   23  25 1
            28    1   2 1
            29   28  30 2
            30    1   3 1
            31   30  31 1
            32    1   4 1
            33   31  32 1
            34    2   5 1
            35    2   6 1
            36   30  33 1
            37   32  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   35  39 1
            43   38  40 2
            44   40  41 1
            45   40  42 1
///
ENTRY       D01999                      Drug
NAME        Iothalamate meglumine (USP);
            Meglumine iotalamate (JP18);
            Conray (TN)
FORMULA     C11H9I3N2O4. C7H17NO5
EXACT_MASS  808.8803
MOL_WEIGHT  809.1272
REMARK      ATC code: V08AA04
            Chemical structure group: DG01175
            Product (DG01175): D01999<US> D04595<US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 13087-53-1
            PubChem: 7849061
            ChEBI: 31714
            LigandBox: D01999
            NIKKAJI: J320.997K
ATOM        33
            1   C8y C    11.9105  -16.2943
            2   C8y C    11.9105  -17.6937
            3   C8y C    13.1233  -18.3935
            4   C8y C    14.3362  -17.6937
            5   C8y C    14.3362  -16.2943
            6   C8y C    13.1233  -15.5946
            7   C6a C    13.1233  -14.1951
            8   O6a O    14.3362  -13.5421
            9   O6a O    11.9105  -13.4954
            10  X   I    10.6976  -15.5946
            11  X   I    15.5491  -15.6413
            12  X   I    13.1233  -19.8396
            13  N1b N    15.5491  -18.3935
            14  C5a C    16.7619  -17.6937
            15  C1a C    17.9748  -18.3935
            16  O5a O    16.7619  -16.2943
            17  C5a C    10.6988  -18.3937
            18  N1b N     9.5005  -17.7022
            19  C1a C     8.2799  -18.4074
            20  O5a O    10.6990  -19.8045
            21  C1a C    22.3268  -16.9571
            22  N1b N    23.5405  -16.2569
            23  C1b C    24.7543  -16.9571
            24  C1c C    25.9680  -16.2569
            25  C1c C    27.1818  -16.9571
            26  C1c C    28.3956  -16.2569
            27  C1c C    29.6093  -16.9104
            28  C1b C    30.7764  -16.2102
            29  O1a O    31.9901  -16.9104
            30  O1a O    25.9680  -14.8564
            31  O1a O    27.1818  -18.3576
            32  O1a O    28.3956  -14.8098
            33  O1a O    29.6093  -18.3110
BOND        32
            1    13  14 1
            2     2   3 1
            3    14  15 1
            4     7   9 2
            5    14  16 2
            6     3   4 2
            7     1  10 1
            8     4   5 1
            9     5  11 1
            10    5   6 2
            11    3  12 1
            12    6   1 1
            13    4  13 1
            14    6   7 1
            15    1   2 2
            16    7   8 1
            17    2  17 1
            18   17  18 1
            19   18  19 1
            20   17  20 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   24  30 1 #Down
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Up
///
ENTRY       D02000                      Drug
NAME        Kitasamycin tartrate (JP18);
            Leucomycin tartrate (TN)
FORMULA     C35H57NO13(R1)(R2). C4H6O6
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Same as: C13500
            Chemical structure group: DG01203
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 37280-56-1
            PubChem: 7849062
            ChEBI: 34804
            NIKKAJI: J2.207.189K
ATOM        61
            1   O6a O    26.3375  -17.9961
            2   C6a C    27.5507  -17.2979
            3   C1c C    28.7637  -17.9890
            4   C1c C    29.9698  -17.2907
            5   C6a C    31.1830  -17.9821
            6   O6a O    32.3962  -17.2838
            7   O6a O    27.5476  -15.8942
            8   O6a O    31.1861  -19.3857
            9   O1a O    29.9668  -15.8873
            10  O1a O    28.7668  -19.3928
            11  C1y C    17.7567  -20.9067
            12  C1y C    18.8300  -21.5601
            13  O2a O    16.6367  -21.5601
            14  C1y C    17.7567  -19.6467
            15  C1y C    19.9500  -20.9067
            16  N1c N    18.8300  -22.8200
            17  C1y C    15.5633  -22.2134
            18  O2x O    18.8300  -19.0400
            19  C1y C    19.9500  -19.6467
            20  O1a O    21.0234  -21.5601
            21  C1a C    19.9033  -23.4734
            22  C1a C    17.7567  -23.4734
            23  C1x C    15.5633  -23.4267
            24  O2x O    14.4434  -21.5601
            25  O2a O    22.1434  -17.0800
            26  C1z C    14.4434  -24.0800
            27  C1y C    13.3700  -22.2134
            28  C1y C    18.7833  -13.4867
            29  C1y C    13.3700  -23.4267
            30  C1a C    13.6034  -25.2934
            31  O1a O    15.3300  -25.4334
            32  C1a C    12.2967  -21.5601
            33  C1y C    18.7833  -12.1800
            34  C1y C    17.6633  -14.1400
            35  O2a O    12.2967  -24.0800
            36  C1x C    17.6167  -11.5734
            37  C1b C    19.8566  -11.5734
            38  C1y C    17.6633  -15.4933
            39  O2a O    16.4967  -13.5334
            40  C1y C    17.6167  -10.2667
            41  C4a C    20.9301  -12.1800
            42  C1x C    16.5433  -16.1000
            43  C1y C    16.5433   -9.6601
            44  C1a C    18.7366   -9.6601
            45  O4a O    22.0500  -11.5267
            46  C7x C    15.3767  -15.4467
            47  C2x C    15.4233  -10.2667
            48  O1a O    16.5433   -8.4001
            49  O7x O    14.2567  -16.1000
            50  O6a O    15.3767  -14.1867
            51  C2x C    15.4233  -11.5734
            52  C1y C    13.1367  -15.3533
            53  C2x C    14.3034  -12.1800
            54  C1x C    13.1367  -14.0934
            55  C1a C    12.0167  -16.0067
            56  C2x C    14.3034  -13.5334
            57  C1a C    16.4967  -12.2734
            58  O2a O    18.7833  -16.1467
            59  C1a C    16.6367  -19.0400
            60  Z   R#   10.5934  -23.4267
            61  Z   R#   18.7833  -17.5467
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     4   9 1 #Up
            9     3  10 1 #Up
            10   19  25 1 #Up
            11   23  26 1
            12   24  27 1
            13   28  25 1 #Down
            14   26  29 1
            15   26  30 1 #Down
            16   26  31 1 #Up
            17   27  32 1 #Down
            18   28  33 1
            19   28  34 1
            20   29  35 1 #Up
            21   33  36 1
            22   33  37 1 #Down
            23   34  38 1
            24   34  39 1 #Down
            25   36  40 1
            26   37  41 1
            27   38  42 1
            28   40  43 1
            29   40  44 1 #Down
            30   41  45 2
            31   42  46 1
            32   43  47 1
            33   43  48 1 #Down
            34   46  49 1
            35   46  50 2
            36   47  51 2
            37   49  52 1
            38   51  53 1
            39   52  54 1
            40   52  55 1 #Down
            41   53  56 2
            42   18  19 1
            43   27  29 1
            44   54  56 1
            45   39  57 1
            46   11  12 1
            47   11  13 1 #Down
            48   11  14 1
            49   12  15 1
            50   12  16 1 #Up
            51   17  13 1 #Up
            52   14  18 1
            53   15  19 1
            54   15  20 1 #Down
            55   16  21 1
            56   38  58 1 #Down
            57   16  22 1
            58   17  23 1
            59   17  24 1
            60   14  59 1 #Up
            61   35  60 1
            62   58  61 1
///
ENTRY       D02001                      Drug
NAME        Sulfamonomethoxine sodium (JAN);
            Sulfamonomethoxine sodium monohydrate
FORMULA     C11H11N4O3S. Na. H2O
EXACT_MASS  320.0555
MOL_WEIGHT  320.3001
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      Chemical structure group: DG01204
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     PubChem: 7849063
            LigandBox: D02001
ATOM        21
            1   C8x C    12.3900  -16.5200
            2   C8y C    12.3900  -17.9200
            3   C8x C    13.5800  -18.6200
            4   C8x C    14.8400  -17.9200
            5   C8y C    14.8400  -16.5200
            6   C8x C    13.5800  -15.8200
            7   N1a N    11.2000  -18.6200
            8   S4a S    16.0300  -15.8200
            9   N1b N    17.2200  -16.5200 #-
            10  C8y C    18.4800  -15.8200
            11  C8x C    19.6700  -16.5200
            12  C8y C    20.8600  -15.8200
            13  N5x N    20.8600  -14.4200
            14  C8x C    19.6700  -13.7200
            15  N5x N    18.4800  -14.4200
            16  O2a O    22.0500  -16.5200
            17  O3c O    17.0100  -14.8400
            18  O3c O    14.9800  -14.8400
            19  C1a C    23.3100  -15.8200
            20  Z   Na   17.6400  -18.4800 #+
            21  O0  O    26.8800  -15.8900
BOND        20
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   12  16 1
            15    5   8 1
            16    8  17 2
            17    2   3 1
            18    8  18 2
            19    8   9 1
            20   16  19 1
///
ENTRY       D02002                      Drug
NAME        Isoniazid sodium methanesulfonate hydrate (JAN);
            Isoniazid sodium methanesulfonate monohydrate;
            Isoniazid sodium methanesulfonate;
            IHMS;
            Neoiscotin (TN)
FORMULA     C7H8N3O4S. Na. H2O
EXACT_MASS  271.0239
MOL_WEIGHT  271.2262
CLASS       Antibacterial
             DG01966  Antitubercular
            Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Therapeutic category: 6222
            ATC code: J04AC01
            Chemical structure group: DG00642
            Product (DG00642): D00346<JP/US> D02002<JP>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Hydrazide
TARGET      enoyl-[acyl-carrier-protein] reductase (NADH) [KO:K11611]
INTERACTION  
DBLINKS     PubChem: 7849064
            LigandBox: D02002
ATOM        17
            1   N5x N     7.2800  -10.5700
            2   C8x C     7.2800  -11.9700
            3   C8x C     8.4924  -12.6700
            4   C8y C     9.7049  -11.9700
            5   C8x C     9.7049  -10.5700
            6   C8x C     8.4924   -9.8700
            7   C5a C    10.9424  -12.6700
            8   N1b N    12.1549  -11.9700
            9   N1b N    13.3673  -12.6700
            10  C1b C    14.5797  -11.9700
            11  S4a S    15.7922  -12.6700
            12  O1d O    17.0046  -11.9700 #-
            13  O5a O    10.9486  -14.0697
            14  O1d O    14.8022  -13.6599
            15  O1d O    16.7821  -13.6599
            16  Z   Na   18.8300  -11.9700 #+
            17  O0  O    20.1600  -13.8600
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  13 2
            14   11  14 2
            15   11  15 2
///
ENTRY       D02003                      Drug
NAME        Nitroblue tetrazolium chloride (JAN);
            NBT
FORMULA     C40H30N10O6. 2Cl
EXACT_MASS  816.1727
MOL_WEIGHT  817.6356
REMARK      Same as: C13503
EFFICACY    Diagnostic aid
DBLINKS     CAS: 298-83-9 38184-50-8
            PubChem: 7849065
            ChEBI: 9505
            LigandBox: D02003
            NIKKAJI: J244.090C
ATOM        58
            1   C8x C    20.9916  -21.3410
            2   C8x C    20.9916  -19.9417
            3   C8y C    22.2044  -19.2420
            4   C8x C    23.4172  -19.9417
            5   C8x C    23.4172  -21.3410
            6   C8x C    22.2044  -22.0407
            7   C8y C    22.2044  -17.8427
            8   N5x N    21.0849  -17.0031
            9   N5y N    21.5047  -15.6970 #+
            10  N4y N    22.9040  -15.6970
            11  N5x N    23.3238  -17.0031
            12  C8x C    17.8198  -14.9973
            13  C8y C    17.8198  -13.5980
            14  C8x C    19.0326  -12.8518
            15  C8x C    20.2453  -13.5980
            16  C8y C    20.2453  -14.9973
            17  C8y C    19.0326  -15.6970
            18  C8y C    24.1169  -14.9973
            19  C8x C    24.1169  -13.5980
            20  C8x C    25.3296  -12.8983
            21  C8y C    26.5423  -13.5980
            22  C8x C    26.5423  -14.9973
            23  C8x C    25.3296  -15.6970
            24  C8y C    16.6070  -12.8983
            25  C8x C    15.3943  -13.6447
            26  C8y C    14.1816  -12.9450
            27  C8y C    14.1816  -11.5457
            28  C8x C    15.3476  -10.8460
            29  C8x C    16.6070  -11.4990
            30  N5y N    12.9687  -10.8460 #+
            31  N4y N    11.5694  -10.8460
            32  N5x N    11.1496   -9.4934
            33  C8y C    12.2691   -8.7003
            34  N5x N    13.3885   -9.4934
            35  C8y C     7.9311  -12.9450
            36  C8x C     7.9311  -11.5457
            37  C8x C     9.1440  -10.8460
            38  C8y C    10.3567  -11.5457
            39  C8x C    10.3567  -12.9450
            40  C8x C     9.1440  -13.6447
            41  C8y C    12.2691   -7.3010
            42  C8x C    11.0563   -6.6013
            43  C8x C    11.0563   -5.2020
            44  C8x C    12.2691   -4.5023
            45  C8x C    13.4819   -5.2020
            46  C8x C    13.4819   -6.6013
            47  O2a O    12.9687  -13.6447
            48  C1a C    12.9687  -15.0440
            49  O2a O    19.0326  -17.0964
            50  C1a C    17.8198  -17.7960
            51  N2b N    27.7551  -12.8983 #+
            52  O3a O    27.7551  -11.4990
            53  O3a O    28.9678  -13.5980 #-
            54  N2b N     6.7184  -13.6447 #+
            55  O3a O     6.7184  -15.0440
            56  O3a O     5.5057  -12.9450 #-
            57  X   Cl   15.3476   -9.4467 #-
            58  X   Cl   21.3648  -13.9712 #-
BOND        63
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16   9 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   18  10 1
            27   13  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   30  34 2
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   38  31 1
            47   33  41 1
            48   41  42 2
            49   42  43 1
            50   43  44 2
            51   44  45 1
            52   45  46 2
            53   41  46 1
            54   26  47 1
            55   47  48 1
            56   17  49 1
            57   49  50 1
            58   21  51 1
            59   51  52 2
            60   51  53 1
            61   35  54 1
            62   54  55 2
            63   54  56 1
///
ENTRY       D02004                      Drug
NAME        Apomorphine hydrochloride (USP);
            Apomorphine hydrochloride hydrate (JAN);
            Apokyn (TN);
            Ixense (TN);
            Uprima (TN)
FORMULA     (C17H17NO2)2. 2HCl. H2O
EXACT_MASS  624.2158
MOL_WEIGHT  625.5819
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: G04BE07 N04BC07
            Chemical structure group: DG00486
            Product (DG00486): D02004<JP/US>
EFFICACY    Antiparkinsonian, Emetic, Dopamine receptor agonist
  DISEASE   Parkinson disease [DS:H00057]
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 41372-20-7
            PubChem: 7849066
            ChEBI: 31228
            LigandBox: D02004
ATOM        43
            1   X   Cl   33.3062  -14.8324
            2   O0  O    33.6561  -17.2812
            3   C8x C    19.8800  -17.2200
            4   C8x C    19.8800  -18.6200
            5   C8x C    21.0700  -19.3200
            6   C8y C    22.3300  -18.6200
            7   C8y C    22.3300  -17.2200
            8   C8y C    21.0700  -16.5200
            9   C1x C    23.5200  -19.3200
            10  C1x C    24.7100  -18.6200
            11  N1y N    24.7100  -17.2200
            12  C1y C    23.5200  -16.5200
            13  C1x C    23.5200  -15.1200
            14  C8y C    22.3300  -14.4200
            15  C8y C    21.0700  -15.1200
            16  C8x C    22.3300  -13.0200
            17  C8x C    21.0700  -12.3200
            18  C8y C    19.8800  -13.0200
            19  C8y C    19.8800  -14.4200
            20  C1a C    25.9700  -16.5200
            21  O1a O    18.6900  -12.3200
            22  O1a O    18.6900  -15.1200
            23  X   Cl   33.3062  -14.8324
            24  C8x C    19.8800  -17.2200
            25  C8x C    19.8800  -18.6200
            26  C8x C    21.0700  -19.3200
            27  C8y C    22.3300  -18.6200
            28  C8y C    22.3300  -17.2200
            29  C8y C    21.0700  -16.5200
            30  C8y C    21.0700  -15.1200
            31  C8y C    22.3300  -14.4200
            32  C1x C    23.5200  -15.1200
            33  C1y C    23.5200  -16.5200
            34  N1y N    24.7100  -17.2200
            35  C1x C    24.7100  -18.6200
            36  C1x C    23.5200  -19.3200
            37  C1a C    25.9700  -16.5200
            38  C8x C    22.3300  -13.0200
            39  C8x C    21.0700  -12.3200
            40  C8y C    19.8800  -13.0200
            41  C8y C    19.8800  -14.4200
            42  O1a O    18.6900  -15.1200
            43  O1a O    18.6900  -12.3200
BOND        46
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15    8  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   11  20 1
            22   18  21 1
            23   19  22 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   27  36 1
            31   36  35 1
            32   35  34 1
            33   34  33 1
            34   28  33 1
            35   33  32 1
            36   32  31 1
            37   31  30 2
            38   29  30 1
            39   31  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   30  41 1
            44   34  37 1
            45   40  43 1
            46   41  42 1
BRACKET     1    31.5700  -15.6100   31.5700  -14.0700
            1    34.1600  -14.0700   34.1600  -15.6100
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
            2    16.7300  -20.2300   16.7300  -11.4800
            2    28.2100  -11.4800   28.2100  -20.2300
            2  2
  ORIGINAL  2    3   4   5   6   7   8  15  14  13  12  11  10   9  21  20  16
            2   17  18  19  23  22
  REPEAT    2   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            2   41  42  43  44  45
///
ENTRY       D02005                      Drug
NAME        Cefsulodin sodium (JP18/USAN);
            Takesulin (TN)
FORMULA     C22H19N4O8S2. Na
EXACT_MASS  554.0542
MOL_WEIGHT  554.528
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C13505
            ATC code: J01DD03
            Chemical structure group: DG00572
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 52152-93-9
            PubChem: 7849067
            ChEBI: 31380
            LigandBox: D02005
            NIKKAJI: J355.524K J9.786A
ATOM        37
            1   Z   Na   12.5068  -16.5046 #+
            2   C1y C    22.1225  -16.5108
            3   N1y N    22.1225  -17.9107
            4   C2y C    23.3350  -18.6106
            5   C2y C    24.5475  -17.9107
            6   C1x C    24.5475  -16.5108
            7   S2x S    23.3350  -15.8108
            8   C1y C    20.7225  -16.5108
            9   C5x C    20.7225  -17.9107
            10  N1b N    19.5102  -15.8108
            11  C5a C    18.2975  -16.5108
            12  O5a O    18.2975  -17.9107
            13  O5x O    19.5102  -18.6106
            14  C1c C    17.0851  -15.8108
            15  C1b C    25.7785  -18.6218
            16  C6a C    23.3350  -20.0105
            17  O6a O    22.1056  -20.7204
            18  O6a O    24.5305  -20.7009 #-
            19  N5y N    26.9879  -17.9237 #+
            20  C8x C    28.2005  -18.6239
            21  C8x C    29.4133  -17.9237
            22  C8y C    29.4133  -16.5235
            23  C8x C    28.2005  -15.8233
            24  C8x C    26.9879  -16.5235
            25  C5a C    30.6204  -15.8265
            26  N1a N    31.8130  -16.5153
            27  O5a O    30.6205  -14.4228
            28  S4a S    15.8660  -16.5147
            29  C8y C    17.0851  -14.4229
            30  O1d O    15.8657  -17.9234
            31  O1d O    15.8660  -15.1144
            32  O1d O    14.4657  -16.5147 #-
            33  C8x C    18.2968  -13.7235
            34  C8x C    18.2968  -12.3231
            35  C8x C    17.0840  -11.6230
            36  C8x C    15.8724  -12.3225
            37  C8x C    15.8724  -13.7229
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16    4  16 1
            17   16  17 2
            18   16  18 1
            19   15  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   25  26 1
            28   25  27 2
            29   14  28 1
            30   14  29 1 #Down
            31   28  30 2
            32   28  31 2
            33   28  32 1
            34   29  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   29  37 1
///
ENTRY       D02006                      Drug
NAME        Strontium chloride Sr 89 (USP);
            Strontium (89Sr) chloride (JAN);
            Metastron (TN)
FORMULA     SrCl2
EXACT_MASS  158.8452
MOL_WEIGHT  158.526
REMARK      ATC code: V10BX01
            Product: D02006<US>
EFFICACY    Antineoplastic, Radioactive agent
DBLINKS     CAS: 38270-90-5
            PubChem: 7849068
ATOM        3
            1   Z   Sr   26.6254  -16.7101
            2   X   Cl   28.1654  -16.7101
            3   X   Cl   24.3854  -16.7031
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D02007                      Drug
NAME        Protirelin tartrate hydrate (JP18);
            Hirtonin (TN)
FORMULA     C16H22N6O4. C4H6O6. H2O
EXACT_MASS  530.1973
MOL_WEIGHT  530.4858
REMARK      Therapeutic category: 1190 7223
            ATC code: V04CJ02
            Chemical structure group: DG01171
            Product (DG01171): D00176<JP> D02007<JP>
EFFICACY    Thyrotropin-releasing hormone receptor agonist
COMMENT     tripeptide
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     CAS: 53935-32-3
            PubChem: 7849069
            LigandBox: D02007
            NIKKAJI: J391.511E
ATOM        37
            1   C1x C    16.1545  -21.0629
            2   C1y C    16.5734  -19.7134
            3   N1x N    15.4564  -18.8757
            4   C5x C    14.2929  -19.7134
            5   C1x C    14.7583  -21.0629
            6   C8y C    21.4135  -16.9676
            7   C8x C    22.8097  -16.9676
            8   N5x N    23.2285  -15.6177
            9   C8x C    22.1116  -14.8266
            10  N4x N    20.9946  -15.6177
            11  C1x C    24.4385  -17.7122
            12  C1x C    24.9039  -19.0618
            13  C1y C    23.7404  -19.8996
            14  N1y N    22.6235  -19.0618
            15  C1x C    23.0424  -17.7122
            16  C5a C    21.4135  -19.7599
            17  C1c C    20.2035  -19.0618
            18  N1b N    18.9933  -19.7599
            19  C5a C    17.7834  -19.0618
            20  O5a O    17.7834  -17.6657
            21  C1b C    20.2035  -17.6657
            22  C5a C    23.7404  -21.2956
            23  O5a O    22.5304  -21.9937
            24  N1a N    24.9505  -21.9937
            25  O5a O    21.4135  -21.1560
            26  O5x O    12.9897  -19.2945
            27  O6a O    27.9304  -17.6636
            28  C6a C    29.1429  -16.9636
            29  C1c C    30.3553  -17.6636
            30  C1c C    31.5677  -16.9636
            31  C6a C    32.7802  -17.6636
            32  O6a O    33.9926  -16.9636
            33  O6a O    29.1429  -15.5636
            34  O1a O    31.5677  -15.5636
            35  O1a O    30.3553  -19.0636
            36  O6a O    32.7802  -19.0636
            37  O0  O    31.5001  -21.8634
BOND        37
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 2
            13   18  19 1
            14    9  10 1
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21   22  23 2
            22    1   2 1
            23   22  24 1
            24    2   3 1
            25   16  25 2
            26    2  19 1 #Down
            27    3   4 1
            28    4  26 2
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   28  33 2
            35   30  34 1 #Up
            36   29  35 1 #Up
            37   31  36 2
///
ENTRY       D02008                      Drug
NAME        Tadalafil (JAN/USP/INN);
            Adcirca (TN);
            Cialis (TN);
            Zalutia (TN)
FORMULA     C22H19N3O4
EXACT_MASS  389.1376
MOL_WEIGHT  389.404
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190 2590
            ATC code: G04BE08
            Product: D02008<JP/US>
EFFICACY    Antihypertensive, Impotence therapy, Phosphodiesterase V inhibitor
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Treatment of male erectile and female sexual dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 171596-29-5
            PubChem: 7849070
            ChEBI: 71940
            PDB-CCD: CIA
            LigandBox: D02008
            NIKKAJI: J1.662.659G
ATOM        29
            1   N1y N    29.4582  -12.6733
            2   C1x C    30.1741  -13.7777
            3   C5x C    29.5963  -15.0632
            4   N1y N    28.2326  -15.0448
            5   C1y C    27.4708  -14.1585
            6   C5x C    28.0566  -12.6389
            7   C1y C    27.6549  -16.4236
            8   C8y C    26.2912  -16.4518
            9   C1x C    26.1152  -14.1159
            10  C8y C    25.5294  -15.3555
            11  O5x O    27.2788  -11.5908
            12  O5x O    30.4201  -16.2432
            13  C8y C    28.4706  -17.5343
            14  C8x C    29.8722  -17.4755
            15  C8x C    30.6960  -18.6089
            16  C8y C    30.0724  -19.9725
            17  C8y C    28.6250  -19.9694
            18  C8x C    27.8471  -18.8281
            19  O2x O    30.5829  -21.1851
            20  C1x C    29.5192  -22.1306
            21  O2x O    28.3012  -21.3988
            22  C1a C    30.0900  -11.4256
            23  C8y C    24.1928  -15.8284
            24  C8y C    24.2058  -17.2380
            25  N4x N    25.5595  -17.6699
            26  C8x C    22.9827  -15.1426
            27  C8x C    21.7866  -15.8747
            28  C8x C    21.8003  -17.2924
            29  C8x C    23.0561  -17.9701
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     5   9 1
            10   10   8 2
            11    9  10 1
            12    6  11 2
            13    3  12 2
            14    7  13 1 #Down
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25    1  22 1
            26   10  23 1
            27   23  24 1
            28   24  25 1
            29   25   8 1
            30   23  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   24  29 2
///
ENTRY       D02009                      Drug
NAME        Erythromycin lactobionate (JP18/USP);
            Erythrocin (TN)
FORMULA     C37H67NO13. C12H22O12
EXACT_MASS  1091.5724
MOL_WEIGHT  1092.2227
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6141
            ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
            Product (mixture): D04099<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Diphtheria [DS:H00343]
            Gonorrhea [DS:H00315]
            Legionnaires' disease [DS:H00311]
            Bacterial endocarditis [DS:H00334]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 3847-29-8
            PubChem: 7849071
            LigandBox: D02009
            NIKKAJI: J383.181G
ATOM        75
            1   C1y C    35.9989  -17.5847
            2   C1y C    35.9989  -18.9757
            3   C1y C    37.2044  -19.6713
            4   C1y C    38.3636  -18.9757
            5   O2x O    38.3636  -17.5847
            6   C1y C    37.2044  -16.9355
            7   O2a O    37.2044  -15.5446
            8   C1c C    38.3636  -14.8490
            9   C1c C    39.5692  -15.5446
            10  C1b C    40.7747  -14.8490
            11  O1a O    41.9803  -15.5446
            12  C1c C    38.3636  -12.9015
            13  C1c C    39.5692  -12.2060
            14  O1a O    37.2044  -12.2060
            15  C6a C    40.7747  -12.9015
            16  O1a O    39.5692  -10.8614
            17  O6a O    41.9803  -12.2060
            18  O6a O    40.7747  -14.2925
            19  O1a O    39.5692  -16.9355
            20  C1b C    39.5692  -19.6713
            21  O1a O    40.7747  -18.9757
            22  O1a O    37.2044  -21.0623
            23  O1a O    34.7933  -19.6713
            24  O1a O    34.7933  -16.9355
            25  C1y C    25.9003  -13.1765
            26  C1z C    25.9003  -11.8133
            27  C1y C    24.7162  -13.8524
            28  O2a O    27.8815  -13.8928
            29  C1x C    24.7162  -11.1317
            30  O1a O    26.9284  -10.8256
            31  C1a C    27.1826  -12.2464
            32  C1y C    24.7162  -15.2156
            33  C1a C    23.7455  -12.8307
            34  C1y C    29.4593  -13.1780
            35  C1y C    24.7162   -9.7627
            36  O2a O    25.4556  -16.5730
            37  C1y C    23.5436  -15.8973
            38  C1y C    30.6274  -13.8692
            39  O2x O    29.4713  -11.8153
            40  C5x C    23.5436   -9.0868
            41  C1a C    25.9003   -9.0868
            42  C1y C    26.9716  -16.9909
            43  C7x C    22.3595  -15.2156
            44  C1a C    23.5436  -17.2603
            45  C1y C    31.8829  -13.2076
            46  O1a O    30.6183  -15.2369
            47  C1y C    30.6617  -11.1510
            48  C1y C    22.3595   -9.7627
            49  O5x O    23.5436   -7.7236
            50  C1x C    26.9716  -18.3484
            51  O2x O    28.1558  -16.3094
            52  O7x O    22.3595  -13.8524
            53  O6a O    21.3024  -16.1629
            54  C1x C    31.8273  -11.8500
            55  N1c N    32.9858  -13.8960
            56  C1a C    30.6814   -9.7905
            57  C1y C    22.3595  -11.1317
            58  C1a C    21.1812   -9.0868
            59  C1z C    28.1558  -19.0358
            60  C1y C    29.3282  -16.9909
            61  C1y C    21.1812  -13.1765
            62  C1z C    21.1812  -11.8133
            63  O1a O    23.5436  -11.8133
            64  C1y C    29.3282  -18.3484
            65  O2a O    28.1558  -20.3586
            66  C1a C    29.5998  -20.0178
            67  C1a C    30.5124  -16.3152
            68  C1b C    20.0027  -13.8524
            69  C1a C    19.9335  -12.3792
            70  O1a O    19.9335  -11.1260
            71  O1a O    30.5124  -19.0358
            72  C1a C    29.2532  -21.3175
            73  C1a C    20.0377  -14.9729
            74  C1a C    34.2321  -13.1885
            75  C1a C    32.9764  -15.2577
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 1
            14   12  14 1 #Down
            15   13  15 1
            16   13  16 1 #Up
            17   15  17 1
            18   15  18 2
            19    9  19 1 #Up
            20    4  20 1 #Down
            21   20  21 1
            22    3  22 1 #Down
            23    2  23 1 #Down
            24    1  24 1 #Up
            25   25  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   26  31 1 #Down
            31   27  32 1
            32   27  33 1 #Down
            33   34  28 1 #Down
            34   29  35 1
            35   32  36 1 #Down
            36   32  37 1
            37   34  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 1 #Down
            41   42  36 1 #Down
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1
            47   40  48 1
            48   40  49 2
            49   42  50 1
            50   42  51 1
            51   43  52 1
            52   43  53 2
            53   45  54 1
            54   45  55 1 #Down
            55   47  56 1 #Down
            56   48  57 1
            57   48  58 1 #Up
            58   50  59 1
            59   51  60 1
            60   52  61 1
            61   57  62 1
            62   57  63 1 #Up
            63   59  64 1
            64   59  65 1 #Down
            65   59  66 1
            66   60  67 1 #Up
            67   61  68 1 #Down
            68   62  69 1 #Down
            69   62  70 1 #Up
            70   64  71 1 #Down
            71   65  72 1
            72   68  73 1
            73   47  54 1
            74   60  64 1
            75   61  62 1
            76   55  74 1
            77   55  75 1
///
ENTRY       D02010                      Drug
NAME        Ferric gluconate (JAN);
            Ferric gluconate trihydrate
FORMULA     (C6H11O7)3. 3H2O. Fe
EXACT_MASS  695.1181
MOL_WEIGHT  695.3329
EFFICACY    Hematinic, Supplement (iron)
DBLINKS     PubChem: 7849072
            LigandBox: D02010
ATOM        43
            1   O1a O    25.9644  -15.9625
            2   C1b C    27.1750  -15.2616
            3   C1c C    28.3855  -15.9625
            4   C1c C    29.5961  -15.2616
            5   C1c C    30.8066  -15.9625
            6   C1c C    32.0172  -15.2616
            7   C6a C    33.2277  -15.9625
            8   O6a O    34.4383  -15.2616 #-
            9   O6a O    33.2277  -17.3642
            10  O1a O    32.0172  -13.8599
            11  O1a O    29.5961  -13.8599
            12  O1a O    30.8066  -17.3642
            13  O1a O    28.3855  -17.3642
            14  Z   Fe   37.8072  -14.2842 #3+
            15  O0  O    38.9900  -16.4500
            16  O1a O    25.9644  -15.9625
            17  C1b C    27.1750  -15.2616
            18  C1c C    28.3855  -15.9625
            19  C1c C    29.5961  -15.2616
            20  O1a O    29.5961  -13.8599
            21  C1c C    30.8066  -15.9625
            22  O1a O    30.8066  -17.3642
            23  C1c C    32.0172  -15.2616
            24  O1a O    32.0172  -13.8599
            25  C6a C    33.2277  -15.9625
            26  O6a O    34.4383  -15.2616 #-
            27  O6a O    33.2277  -17.3642
            28  O1a O    28.3855  -17.3642
            29  O1a O    25.9644  -15.9625
            30  C1b C    27.1750  -15.2616
            31  C1c C    28.3855  -15.9625
            32  C1c C    29.5961  -15.2616
            33  O1a O    29.5961  -13.8599
            34  C1c C    30.8066  -15.9625
            35  O1a O    30.8066  -17.3642
            36  C1c C    32.0172  -15.2616
            37  O1a O    32.0172  -13.8599
            38  C6a C    33.2277  -15.9625
            39  O6a O    34.4383  -15.2616 #-
            40  O6a O    33.2277  -17.3642
            41  O1a O    28.3855  -17.3642
            42  O0  O    38.9900  -16.4500
            43  O0  O    38.9900  -16.4500
BOND        36
            1     3   4 1
            2     6  10 1 #Up
            3     4  11 1 #Up
            4     4   5 1
            5     5  12 1 #Up
            6     1   2 1
            7     3  13 1 #Down
            8     5   6 1
            9     6   7 1
            10    2   3 1
            11    7   8 1
            12    7   9 2
            13   18  19 1
            14   23  24 1 #Up
            15   19  20 1 #Up
            16   19  21 1
            17   21  22 1 #Up
            18   16  17 1
            19   18  28 1 #Down
            20   21  23 1
            21   23  25 1
            22   17  18 1
            23   25  26 1
            24   25  27 2
            25   31  32 1
            26   36  37 1 #Up
            27   32  33 1 #Up
            28   32  34 1
            29   34  35 1 #Up
            30   29  30 1
            31   31  41 1 #Down
            32   34  36 1
            33   36  38 1
            34   30  31 1
            35   38  39 1
            36   38  40 2
BRACKET     1    24.8500  -18.2700   24.8500  -12.9500
            1    35.3500  -12.9500   35.3500  -18.2700
            1  3
  ORIGINAL  1    1   2   3   4  11   5  12   6  10   7   8   9  13
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
            1   32  33  34  35  36  37  38  39  40  41
            2    37.1000  -17.3600   37.1000  -15.5400
            2    39.6200  -15.5400   39.6200  -17.3600
            2  3
  ORIGINAL  2   15
  REPEAT    2   42  43
///
ENTRY       D02011                      Drug
NAME        Flavin adenine dinucleotide sodium (JP18);
            FAD sodium;
            FAD (TN)
FORMULA     C27H31N9O15P2. 2Na
EXACT_MASS  829.121
MOL_WEIGHT  829.5134
REMARK      Therapeutic category: 1319 3131
            Chemical structure group: DG02941
            Product (DG02941): D02011<JP>
            Product (mixture): D04959<JP> D07633<JP>
EFFICACY    Supplement (vitamin B2)
COMMENT     Coenzyme form of vitamin B2
DBLINKS     CAS: 84366-81-4
            PubChem: 7849073
            ChEBI: 181955
            LigandBox: D02011
            NIKKAJI: J297.654D
ATOM        55
            1   N4x N    20.7900  -12.8800
            2   C8y C    20.7900  -14.2800
            3   N5x N    21.9800  -14.9800
            4   C8y C    23.2400  -14.2800
            5   C8y C    23.2400  -12.8800
            6   C8y C    21.9800  -12.1800
            7   N4y N    24.4300  -14.9800
            8   C8y C    25.6200  -14.2800
            9   C8y C    25.6200  -12.8800
            10  N5x N    24.4300  -12.1800
            11  C8x C    26.8800  -14.9800
            12  C8y C    28.0700  -14.2800
            13  C8y C    28.0700  -12.8800
            14  C8x C    26.8800  -12.1800
            15  O5x O    21.9800  -10.7800
            16  O5x O    19.6000  -14.9800
            17  C1a C    29.2600  -12.1800
            18  C1a C    29.2600  -14.9800
            19  C1b C    24.4300  -17.2900
            20  C1c C    25.6200  -17.9900
            21  C1c C    26.8100  -17.2900
            22  C1c C    28.0000  -17.9900
            23  C1b C    29.1900  -17.2900
            24  O2b O    30.3800  -17.9900
            25  O1a O    25.6200  -19.3900
            26  O1a O    28.0000  -19.3900
            27  O1a O    26.8100  -15.8900
            28  P1b P    31.7800  -17.9900
            29  O2c O    33.1800  -17.9900
            30  O1c O    31.7800  -16.5900
            31  O1c O    31.7800  -19.3900 #-
            32  P1b P    34.5800  -17.9900
            33  O2b O    35.9800  -17.9900
            34  O1c O    34.5800  -16.5900
            35  O1c O    34.5800  -19.3900 #-
            36  C1y C    38.4300  -17.9900
            37  C1b C    37.2400  -17.2900
            38  C1y C    38.8500  -19.3200
            39  C1y C    40.2500  -19.3200
            40  C1y C    40.6700  -17.9900
            41  O2x O    39.5500  -17.1500
            42  O1a O    38.0100  -20.4400
            43  O1a O    41.0200  -20.5100
            44  N5x N    38.5000  -13.9300
            45  C8x C    38.5000  -15.3300
            46  N5x N    39.6900  -16.0300
            47  C8y C    40.9500  -15.3300
            48  C8y C    40.9500  -13.9300
            49  C8y C    39.6900  -13.2300
            50  N4y N    42.2800  -15.7500
            51  C8x C    43.0500  -14.6300
            52  N5x N    42.2800  -13.5100
            53  N1a N    39.6900  -11.8300
            54  Z   Na   31.5700  -20.4400 #+
            55  Z   Na   34.3700  -20.4400 #+
BOND        58
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    6  15 2
            18    2  16 2
            19   13  17 1
            20   12  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1 #Up
            28   22  26 1 #Up
            29   21  27 1 #Down
            30   24  28 1
            31   28  29 1
            32   28  30 2
            33   28  31 1
            34   29  32 1
            35   32  33 1
            36   32  34 2
            37   32  35 1
            38   36  37 1 #Up
            39   33  37 1
            40   36  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   36  41 1
            45   38  42 1 #Down
            46   39  43 1 #Down
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54   50  51 1
            55   51  52 2
            56   48  52 1
            57   40  50 1 #Up
            58   49  53 1
///
ENTRY       D02012                      Drug
NAME        Dihydroxyaluminum aminoacetate (JAN/USP);
            Alminium glycinate
FORMULA     C2H6AlNO4. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      ATC code: A02AB07
            Product (mixture): D03960<JP>
EFFICACY    Antacid
COMMENT     Dihydroxyaluminum aminoacetate anhydrous is used as a synonym for Aluminium glycinate.
INTERACTION  
DBLINKS     CAS: 41354-48-7
            PubChem: 7849074
ATOM        9
            1   Z   Al   25.3674  -15.8235
            2   O1a O    25.3603  -14.4220
            3   O1a O    24.1561  -16.5340
            4   O7a O    26.5785  -16.5218
            5   C7a C    27.7830  -15.8164
            6   C1b C    28.9944  -16.5137
            7   N1a N    30.2058  -15.8095
            8   O6a O    27.7779  -14.4150
            9   O0  O    34.9096  -15.4002
BOND        7
            1     1   2 1
            2     4   5 1
            3     5   6 1
            4     1   3 1
            5     6   7 1
            6     5   8 2
            7     1   4 1
BRACKET     1    33.0400  -16.3800   33.0400  -14.3500
            1    35.4200  -14.3500   35.4200  -16.3800
            1  x
  ORIGINAL  1    9
  REPEAT    1 
///
ENTRY       D02013                      Drug
NAME        Clemizole undecylate (JAN)
FORMULA     C19H20ClN3. C11H22O2
EXACT_MASS  511.2966
MOL_WEIGHT  512.1264
REMARK      Chemical structure group: DG02846
EFFICACY    Antiallergic, Antipruritic, TRP channel inhibitor
TARGET      TRPC5 [HSA:7224] [KO:K04968]
DBLINKS     CAS: 61853-30-3
            PubChem: 7849075
            LigandBox: D02013
            NIKKAJI: J310.986K
ATOM        36
            1   O6a O    25.1762  -16.7754
            2   C6a C    26.3889  -16.0757
            3   C1b C    27.6016  -16.7754
            4   C1b C    28.8143  -16.0757
            5   C1b C    30.0271  -16.7754
            6   C1a C    31.2398  -16.0757
            7   O6a O    26.3889  -14.6765
            8   C8x C    15.7830  -17.3992
            9   C8x C    16.9717  -18.0857
            10  C8y C    18.1879  -17.3838
            11  C8y C    18.1881  -15.9796
            12  C8x C    16.9994  -15.2931
            13  C8x C    15.7832  -15.9949
            14  N5x N    19.5233  -17.8180
            15  C8y C    20.3489  -16.6822
            16  N4y N    19.5237  -15.5459
            17  C1b C    21.7215  -16.6825
            18  N1y N    22.4227  -15.4685
            19  C1b C    19.5237  -14.1475
            20  C8y C    18.3126  -13.4483
            21  C8x C    18.3126  -12.0268
            22  C8x C    17.1015  -11.3275
            23  C8y C    15.8905  -12.0268
            24  C8x C    15.8905  -13.4483
            25  C8x C    17.1015  -14.1475
            26  X   Cl   14.6604  -11.3163
            27  C1x C    23.8211  -15.4685
            28  C1x C    24.2532  -14.1385
            29  C1x C    23.1219  -13.3165
            30  C1x C    21.9905  -14.1385
            31  C1b C    27.6016  -16.7754
            32  C1b C    28.8143  -16.0757
            33  C1b C    27.6016  -16.7754
            34  C1b C    28.8143  -16.0757
            35  C1b C    27.6016  -16.7754
            36  C1b C    28.8143  -16.0757
BOND        38
            1     1   2 1
            2     5   6 1
            3     2   7 2
            4     8   9 2
            5     9  10 1
            6    10  11 2
            7    11  12 1
            8    12  13 2
            9     8  13 1
            10   10  14 1
            11   14  15 2
            12   15  16 1
            13   11  16 1
            14   15  17 1
            15   17  18 1
            16   16  19 1
            17   19  20 1
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   20  25 1
            24   23  26 1
            25   18  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   18  30 1
            30    2   3 1
            31    3   4 1
            32    4  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36   5 1
BRACKET     1    27.3700  -17.7100   27.3700  -15.6800
            1    29.0500  -15.6800   29.0500  -17.7100
            1  4
  ORIGINAL  1    3   4
  REPEAT    1   31  32  33  34  35  36
///
ENTRY       D02014                      Drug
NAME        Angiotensin II (USAN);
            Angiotensin II (human type) (JAN);
            Delivert (TN)
FORMULA     C50H71N13O12
EXACT_MASS  1045.5345
MOL_WEIGHT  1046.1786
SEQUENCE    Asp Arg Val Tyr Ile His Pro Phe
  TYPE      Peptide
REMARK      ATC code: C01CX09
EFFICACY    Antihypotensive, Vasoconstrictor, Angiotensin II receptor agonist
COMMENT     Angiotensin analog
            Treatment of catecholamine-resistant hypotension (CRH)
TARGET      AGTR1 [HSA:185] [KO:K04166]
            AGTR2 [HSA:186] [KO:K04167]
DBLINKS     CAS: 4474-91-3
            PubChem: 7849076
            LigandBox: D02014
            NIKKAJI: J38.547F
ATOM        75
            1   C1c C    12.7036  -15.5584
            2   N1b N    11.5241  -14.8774
            3   C5a C    10.3446  -15.5584
            4   C1c C     9.1630  -14.8762
            5   O5a O    10.3446  -16.9235
            6   C1b C     7.9792  -15.5597
            7   N1a N     9.1630  -13.5176
            8   C6a C     6.8000  -14.8789
            9   O6a O     5.6186  -15.5610
            10  O6a O     6.8001  -13.5176
            11  C1b C    12.7037  -16.9235
            12  C1b C    13.8823  -17.6039
            13  C1b C    13.8821  -18.9681
            14  N1b N    15.0611  -19.6507
            15  C2c C    15.0595  -21.0131
            16  N1a N    16.2385  -21.6957
            17  N2a N    13.8831  -21.6904
            18  C1y C    30.4690  -15.5450
            19  N1y N    29.1255  -15.5450
            20  C1x C    28.7105  -16.8227
            21  C1x C    29.7973  -17.6124
            22  C1x C    30.8843  -16.8227
            23  C5a C    27.9621  -14.8733
            24  C1c C    26.7987  -15.5450
            25  N1b N    25.6353  -14.8733
            26  C5a C    24.4718  -15.5450
            27  C1c C    23.3083  -14.8733
            28  N1b N    22.1450  -15.5450
            29  C5a C    20.9814  -14.8733
            30  O5a O    27.9621  -13.5299
            31  C1b C    26.7987  -18.9480
            32  C8y C    27.9657  -19.6217
            33  C8x C    28.1064  -20.9602
            34  N5x N    29.4227  -21.2401
            35  C8x C    30.0957  -20.0746
            36  N4x N    29.1951  -19.0745
            37  O5a O    24.4718  -16.8919
            38  C1c C    23.3083  -12.8491
            39  C1b C    24.4734  -12.1764
            40  C1a C    22.1458  -12.1779
            41  C1a C    24.4734  -10.8331
            42  C1c C    19.7856  -15.5639
            43  O5a O    20.9813  -13.5155
            44  N1b N    18.6005  -14.8799
            45  C5a C    17.4216  -15.5584
            46  C1c C    16.2421  -14.8774
            47  N1b N    15.0627  -15.5584
            48  C5a C    13.8832  -14.8774
            49  O5a O    17.4207  -16.9203
            50  C1c C    16.2421  -12.9687
            51  C1a C    15.0614  -12.2869
            52  C1a C    17.4203  -12.2885
            53  O5a O    13.8832  -13.5154
            54  C1b C    19.7857  -17.2661
            55  C8y C    20.9671  -17.9480
            56  C8x C    20.9672  -19.3097
            57  C8x C    22.1471  -19.9908
            58  C8y C    23.3270  -19.3095
            59  C8x C    23.3268  -17.9478
            60  C8x C    22.1468  -17.2667
            61  O1a O    24.5242  -20.0008
            62  C5a C    31.6325  -14.8733
            63  N1b N    32.7960  -15.5450
            64  C1c C    33.9594  -14.8733
            65  C1b C    35.1229  -15.5450
            66  O5a O    31.6325  -13.5299
            67  C8y C    36.2890  -14.8718
            68  C8x C    37.4544  -15.5447
            69  C8x C    38.6179  -14.8730
            70  C8x C    38.6179  -13.5295
            71  C8x C    37.4525  -12.8566
            72  C8x C    36.2890  -13.5284
            73  C6a C    33.9594  -13.5299
            74  O6a O    35.1249  -12.8570
            75  O6a O    32.7979  -12.8593
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1 #Up
            28   28  29 1
            29   23  30 2
            30   24  31 1 #Down
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   32  36 1
            37   26  37 2
            38   27  38 1
            39   38  39 1
            40   38  40 1 #Up
            41   39  41 1
            42   29  42 1
            43   29  43 2
            44   42  44 1 #Down
            45   44  45 1
            46   45  46 1
            47   46  47 1 #Up
            48   47  48 1
            49   45  49 2
            50   46  50 1
            51   50  51 1
            52   50  52 1
            53   48  53 2
            54   42  54 1
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   55  60 1
            62   58  61 1
            63    1  48 1 #Down
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   65  67 1
            69   67  68 2
            70   68  69 1
            71   69  70 2
            72   70  71 1
            73   71  72 2
            74   67  72 1
            75   73  74 1
            76   73  75 2
            77   64  73 1 #Down
            78   18  62 1 #Down
///
ENTRY       D02015                      Drug
NAME        Diatrizoate meglumine (USP);
            Cystografin (TN);
            Hypaque (TN);
            Reno (TN);
            Urovist (TN)
FORMULA     C11H9I3N2O4. C7H17NO5
EXACT_MASS  808.8803
MOL_WEIGHT  809.1272
REMARK      ATC code: V08AA01
            Chemical structure group: DG01172
            Product (DG01172): D01940<JP/US> D02015<US>
            Product (mixture): D01940<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 131-49-7
            PubChem: 7849077
            ChEBI: 31812
            LigandBox: D02015
            NIKKAJI: J1.589.721J J482.705H
ATOM        33
            1   C8y C    18.9112  -20.7618
            2   C8y C    20.1267  -20.1073
            3   C8y C    20.1267  -18.7048
            4   C8y C    18.9579  -18.0035
            5   C8y C    17.7424  -18.7048
            6   C8y C    17.7424  -20.0606
            7   N1b N    16.4801  -20.7618
            8   X   I    16.5269  -17.9568
            9   C6a C    18.9579  -16.6010
            10  O6a O    20.1735  -15.8997
            11  O6a O    17.7424  -15.8997
            12  X   I    21.3423  -18.0035
            13  N1b N    21.3423  -20.8086
            14  X   I    18.9112  -22.1644
            15  C5a C    15.2646  -20.0138
            16  C1a C    14.0491  -20.7151
            17  O5a O    15.2646  -18.6113
            18  C5a C    22.5578  -20.1073
            19  C1a C    23.7733  -20.8086
            20  O5a O    22.5578  -18.7048
            21  C1a C    27.6939  -20.8135
            22  N1b N    28.9079  -20.1131
            23  C1b C    30.1219  -20.8135
            24  C1c C    31.3359  -20.1131
            25  C1c C    32.5499  -20.8135
            26  C1c C    33.7639  -20.1131
            27  C1c C    34.9779  -20.7668
            28  C1b C    36.1453  -20.0664
            29  O1a O    37.3592  -20.7668
            30  O1a O    31.3359  -18.7123
            31  O1a O    32.5499  -22.2142
            32  O1a O    33.7172  -18.7123
            33  O1a O    34.9779  -22.2142
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12    3  12 1
            13    2  13 1
            14    1  14 1
            15    7  15 1
            16   15  16 1
            17   15  17 2
            18   13  18 1
            19   18  19 1
            20   18  20 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   24  30 1 #Down
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Up
///
ENTRY       D02016                      Drug
NAME        Ramosetron hydrochloride (JAN);
            YM 060;
            Nasea (TN);
            Irribow (TN)
FORMULA     C17H17N3O. HCl
EXACT_MASS  315.1138
MOL_WEIGHT  315.7973
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2391 2399
            Chemical structure group: DG01239
            Product (DG01239): D02016<JP>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 132907-72-3
            PubChem: 7849078
            ChEBI: 32088
            LigandBox: D02016
            NIKKAJI: J440.981G
ATOM        22
            1   X   Cl   21.3413   -6.1250
            2   C1x C    12.9500   -3.9900
            3   C1y C    12.9500   -5.3900
            4   C5a C    14.1624   -6.0900
            5   C8y C    15.3749   -5.3900
            6   C8x C    15.3749   -3.9900
            7   C1x C    11.7376   -3.2900
            8   C8y C    10.5251   -3.9900
            9   C8y C    10.5251   -5.3900
            10  C1x C    11.7376   -6.0900
            11  C8y C    16.7064   -5.8226
            12  C8y C    17.5293   -4.6900
            13  N4y N    16.7064   -3.5574
            14  C8x C    17.2758   -7.1016
            15  C8x C    18.6681   -7.2479
            16  C8x C    19.4911   -6.1153
            17  C8x C    18.9216   -4.8363
            18  O5a O    14.1624   -7.4900
            19  N5x N     9.1936   -3.5574
            20  C8x C     8.3707   -4.6900
            21  N4x N     9.1936   -5.8226
            22  C1a C    17.4064   -2.3449
BOND        24
            1     2   3 1
            2     3   4 1 #Up
            3     4   5 1
            4     5   6 2
            5     2   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9     3  10 1
            10    5  11 1
            11   11  12 2
            12   12  13 1
            13    6  13 1
            14   11  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    4  18 2
            20    8  19 1
            21   19  20 2
            22   20  21 1
            23    9  21 1
            24   13  22 1
///
ENTRY       D02017            Mixture   Drug
NAME        Oxtriphylline (USP);
            Choline theophyllinate (INN);
            Choline theophylline (JAN);
            Theophyline and choline;
            Theocolin (TN)
FORMULA     C7H7N4O2. C5H14NO
EXACT_MASS  283.1644
MOL_WEIGHT  283.3268
COMPONENT   Theophylline [DR:D00371], Choline [DR:D07690]
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: R03DA02
EFFICACY    Bronchodilator, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2A [HSA:135] [KO:K04266]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 4499-40-5
            PubChem: 7849079
            LigandBox: D02017
            NIKKAJI: J220.275A
ATOM        20
            1   C8y C    22.1287  -15.2901
            2   C8y C    22.1287  -16.6727
            3   N4y N    23.3260  -17.3639
            4   C8y C    24.5232  -16.6727
            5   N4y N    24.5232  -15.2901
            6   C8y C    23.3260  -14.5989
            7   N4x N    20.8139  -14.8630 #-
            8   C8x C    20.0012  -15.9814
            9   N5x N    20.8139  -17.0999
            10  O5x O    23.3260  -13.2164
            11  O5x O    25.7219  -17.3647
            12  C1a C    25.7219  -14.5982
            13  C1a C    23.3260  -18.7465
            14  C1a C    28.7702  -16.6604
            15  N1d N    29.9826  -15.9603 #+
            16  C1b C    31.1951  -16.6604
            17  C1b C    32.4076  -15.9603
            18  O1a O    33.6200  -16.6604
            19  C1a C    29.9826  -14.5605
            20  C1a C    29.9826  -17.3604
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    6  10 2
            12    4  11 2
            13    5  12 1
            14    3  13 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   15  19 1
            20   15  20 1
///
ENTRY       D02018                      Drug
NAME        Hexestrol diacetate (JAN)
FORMULA     C22H26O4
EXACT_MASS  354.1831
MOL_WEIGHT  354.4394
REMARK      Chemical structure group: DG02847
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 4547-76-6
            PubChem: 7849080
            LigandBox: D02018
            NIKKAJI: J2.591.562C
ATOM        26
            1   C8y C    27.6448  -12.7832
            2   C8x C    27.6448  -14.1825
            3   C8x C    28.8566  -14.8822
            4   C8y C    30.0685  -14.1825
            5   C8x C    30.0685  -12.7832
            6   C8x C    28.8566  -12.0835
            7   C1c C    31.2818  -14.8829
            8   C1c C    31.2810  -16.2823
            9   C8y C    32.4925  -16.9827
            10  C8x C    32.4917  -18.3824
            11  C8x C    33.7033  -19.0829
            12  C8y C    34.9157  -18.3838
            13  C8x C    34.9165  -16.9841
            14  C8x C    33.7049  -16.2836
            15  C1b C    32.4964  -14.1821
            16  C1b C    30.0715  -16.9797
            17  C1a C    33.7105  -14.8834
            18  C1a C    28.8620  -16.2804
            19  O7a O    26.4346  -12.0845
            20  O7a O    36.1331  -19.0876
            21  C7a C    25.2219  -12.7847
            22  C1a C    24.0088  -12.0843
            23  O6a O    25.2219  -14.1838
            24  C7a C    37.3509  -18.3854
            25  C1a C    38.5606  -19.0848
            26  O6a O    37.3518  -16.9829
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    7  15 1 #Down
            17    8  16 1 #Up
            18   15  17 1
            19   16  18 1
            20    1  19 1
            21   12  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D02019            Mixture   Drug
NAME        Magnesium sulfate hydrate and glucose;
            Magnesol (TN)
COMPONENT   Magnesium sulfate [DR:D01108], Glucose [DR:D00009]
REMARK      Therapeutic category: 1244 2590
            Product: D02019<JP>
EFFICACY    Antispasmodic
INTERACTION  
DBLINKS     PubChem: 7849081
///
ENTRY       D02020                      Drug
NAME        Mitobronitol (JAN/INN)
FORMULA     C6H12Br2O4
EXACT_MASS  305.9102
MOL_WEIGHT  307.9651
CLASS       Antineoplastic
             DG01677  Alkylating agent
REMARK      Same as: C13522
            ATC code: L01AX01
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 488-41-5
            PubChem: 7849082
            ChEBI: 34853
            LigandBox: D02020
            NIKKAJI: J2.056G
ATOM        12
            1   X   Br   27.8150  -16.7769
            2   C1b C    29.0279  -17.4766
            3   C1c C    30.2408  -16.7769
            4   C1c C    31.4537  -17.4766
            5   C1c C    32.6667  -16.7769
            6   C1c C    33.8796  -17.4766
            7   C1b C    35.0925  -16.7769
            8   X   Br   36.3055  -17.4766
            9   O1a O    30.2408  -15.3774
            10  O1a O    33.8796  -18.8761
            11  O1a O    32.6667  -15.3774
            12  O1a O    31.4537  -18.8761
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Up
            9     6  10 1 #Up
            10    5  11 1 #Down
            11    4  12 1 #Down
///
ENTRY       D02021                      Drug
NAME        Secretin (JAN/USAN/INN);
            Chirhostim (TN);
            Secrepan (TN)
FORMULA     C128H216N44O38(R1)(R2)
SEQUENCE    His Ser Asp Gly Thr Phe Thr Ser Glu Leu Ser Arg Leu Arg Glu Gly
            Ala Arg Leu Gln Arg Leu Leu Gln Gly Leu Val-NH2
  TYPE      Peptide
REMARK      Same as: C13523
            ATC code: V04CK01
            Product: D02021<US>
EFFICACY    Diagnostic, Stimulant (pancreatic, gastric secretion), Secretin receptor agonist
COMMENT     Secretin (human) (CAS: 108153-74-8) (R1 = -H, R2 = -CH2COOH)
            Secretin (porcine) (CAS: 17034-35-4) (R1 = -CH2OH, R2 = -COOH)
            Stimulated pancreatic and gastric secretions to aid in the diagnosis pancreatic exocrine dysfunction and the diagnosis of gastrinoma
TARGET      SCTR [HSA:6344] [KO:K04588]
DBLINKS     CAS: 1393-25-5
            PubChem: 7849083
            ChEBI: 34972
            NIKKAJI: J871K
ATOM        212
            1   C1c C     8.6256  -14.7349
            2   C5a C     9.8270  -15.4304
            3   N1b N    11.0345  -14.7345
            4   N5x N    11.0341  -13.3432
            5   C8y C     9.8256  -12.6479
            6   C1b C     8.6251  -13.3437
            7   C8x C    12.0656  -12.4122
            8   C8x C    11.5013  -11.1862
            9   N4x N    10.1163  -11.2905
            10  N1a N     7.4179  -15.4310
            11  O5a O     9.8273  -16.8317
            12  C1c C    12.2389  -15.4334
            13  C1b C    12.2379  -16.8317
            14  O1a O    13.4454  -17.5282
            15  N1b N    14.6545  -15.4422
            16  C5a C    13.4472  -14.7385
            17  O5a O    13.4484  -13.3463
            18  C1c C    15.8597  -14.7380
            19  C5a C    17.0733  -15.4451
            20  N1b N    18.2823  -14.7502
            21  O6a O    18.2833  -13.3510
            22  C6a C    17.0696  -12.6511
            23  C1b C    15.8607  -13.3459
            24  O6a O    17.0704  -11.2767
            25  O5a O    17.0723  -16.8477
            26  C1b C    19.5010  -15.4531
            27  C5a C    20.7022  -14.7580
            28  N1b N    21.9121  -15.4560
            29  C1c C    23.1158  -14.7595
            30  O5a O    20.7032  -13.3658
            31  C5a C    24.3241  -15.4566
            32  N1b N    25.5338  -14.7611
            33  C1a C    24.3263  -12.3229
            34  C1c C    23.1167  -13.0182
            35  O5a O    24.3232  -16.8514
            36  O1a O    21.9189  -12.3234
            37  C1c C    26.7416  -15.4619
            38  C1b C    26.7406  -16.8516
            39  C8y C    27.9496  -17.5487
            40  C8x C    29.1593  -16.8531
            41  N1b N    29.1602  -15.4634
            42  C5a C    27.9514  -14.7660
            43  C8x C    27.9487  -18.9419
            44  C8x C    29.1575  -19.6392
            45  C8x C    30.3600  -18.9434
            46  C8x C    30.3680  -17.5502
            47  O5a O    27.9523  -13.3690
            48  C1c C    30.3754  -14.7643
            49  C5a C    31.5761  -15.4609
            50  N1b N    32.7857  -14.7651
            51  C1a C    31.5792  -12.2575
            52  C1c C    30.3764  -12.9531
            53  O1a O    29.1684  -12.2566
            54  O5a O    31.5751  -16.8536
            55  C1c C    33.9989  -15.4649
            56  C1b C    33.9978  -16.8536
            57  O1a O    35.1998  -17.5509
            58  N1b N    36.4107  -15.4663
            59  C5a C    35.2017  -14.7690
            60  O5a O    35.2025  -13.3704
            61  C1c C    37.6265  -14.7671
            62  C5a C    38.8259  -15.4631
            63  N1b N    40.0357  -14.7673
            64  C1b C    38.8303  -12.6782
            65  C1b C    37.6274  -13.3739
            66  O5a O    38.8251  -16.8549
            67  C6a C    38.8316  -11.2814
            68  O6a O    40.0418  -10.5859
            69  O6a O    37.6299  -10.5835
            70  C1c C    41.2484  -15.4667
            71  C1b C    41.2475  -16.8548
            72  C1c C    42.4495  -17.5521
            73  C1a C    43.6596  -16.8565
            74  N1b N    43.6605  -15.4684
            75  C5a C    42.4515  -14.7709
            76  C1a C    42.4487  -18.9447
            77  O5a O    42.4521  -13.3715
            78  C1c C    44.8782  -14.7682
            79  C5a C    46.0780  -15.4644
            80  O1a O    46.0821  -12.6790
            81  C1b C    44.8790  -13.3749
            82  C5a C    48.4965  -16.8583
            83  C1c C    48.4974  -15.4660
            84  N1b N    47.2881  -14.7683
            85  O5a O    46.0769  -16.8565
            86  O5a O    49.7045  -17.5592
            87  C1b C    49.7079  -14.7658
            88  C1b C    49.7088  -13.3729
            89  C1b C    50.9224  -12.6748
            90  N1b N    50.9232  -11.2841
            91  C2c C    49.7151  -10.5871
            92  N1a N    48.5115  -11.2834
            93  N2a N    49.7161   -9.1934
            94  N1b N    47.2883  -17.5536
            95  C1c C    47.3001  -18.9487
            96  C5a C    46.1043  -19.6575
            97  N1b N    46.1388  -21.0511
            98  C1a C    47.2855  -21.7360
            99  C1c C    48.4813  -21.0271
            100 C1b C    48.5169  -19.6335
            101 C1a C    49.6882  -21.7066
            102 O5a O    44.8842  -18.9463
            103 C1c C    44.8712  -21.7126
            104 C1b C    43.6731  -20.9956
            105 C1b C    42.4633  -21.6924
            106 C1b C    41.2605  -20.9956
            107 N1b N    40.0507  -21.6924
            108 C2c C    38.8413  -20.9956
            109 N1a N    37.6385  -21.6924
            110 C5a C    44.8883  -23.0853
            111 O5a O    46.1450  -23.7649
            112 N1b N    43.7322  -23.7994
            113 C1c C    43.7668  -25.2080
            114 N2a N    38.8413  -19.5871
            115 C5a C    42.5015  -25.9163
            116 N1b N    42.5152  -27.3162
            117 Z   R#   44.9270  -27.2853
            118 C1b C    44.9129  -25.8924
            119 O5a O    41.2806  -25.2358
            120 C1c C    41.2899  -27.9982
            121 C5a C    40.0948  -27.2891
            122 N1b N    38.8783  -27.9733
            123 Z   R#   41.2755  -29.3982
            124 O5a O    40.1092  -25.9101
            125 C1c C    37.6693  -27.2609
            126 C5a C    36.4665  -27.9575
            127 O5a O    36.4650  -29.3507
            128 C1a C    37.6763  -25.8677
            129 N1b N    35.2544  -27.2599
            130 C1c C    34.0451  -27.9565
            131 C5a C    32.8425  -27.2599
            132 N1b N    31.6315  -27.9575
            133 C1c C    30.4209  -27.2602
            134 O5a O    32.8425  -25.8672
            135 C1b C    34.0451  -29.3506
            136 C1b C    32.8413  -30.0475
            137 C1b C    32.8406  -31.4407
            138 N1b N    31.6315  -32.1364
            139 C2c C    30.4224  -31.4394
            140 N1a N    29.2179  -32.1365
            141 N2a N    30.4229  -30.0475
            142 C1b C    30.4209  -25.8677
            143 C1c C    29.2186  -25.1714
            144 C1a C    28.0091  -25.8677
            145 N1b N    28.0091  -27.2602
            146 C5a C    29.2186  -27.9570
            147 O5a O    29.2186  -29.3507
            148 C1a C    29.2186  -23.7777
            149 C1c C    26.7969  -27.9577
            150 C5a C    25.5947  -27.2604
            151 N1b N    24.3851  -27.9565
            152 C1b C    25.5935  -30.0470
            153 C1b C    26.7964  -29.3507
            154 O5a O    25.5953  -25.8682
            155 C5a C    25.5938  -31.4412
            156 O5a O    26.7967  -32.1374
            157 N1a N    24.3847  -32.1381
            158 C1c C    23.1754  -27.2591
            159 C5a C    21.9701  -27.9567
            160 C1b C    23.1762  -25.8682
            161 N1b N    20.7614  -27.2596
            162 C1c C    19.5497  -27.9570
            163 C1b C    24.3839  -25.1732
            164 C1b C    24.3839  -23.7784
            165 N1b N    25.5935  -23.0817
            166 C2c C    25.5941  -21.6812
            167 N2a N    26.7969  -20.9851
            168 N1a N    24.3849  -20.9842
            169 O5a O    21.9694  -29.3514
            170 C5a C    18.3479  -27.2599
            171 N1b N    17.1381  -27.9562
            172 C1a C    17.1374  -29.3494
            173 C1c C    18.3462  -30.0465
            174 C1b C    19.5490  -29.3501
            175 C1a C    18.3457  -31.4414
            176 O5a O    18.3486  -25.8684
            177 C1c C    15.9281  -27.2586
            178 C1b C    15.9287  -25.8684
            179 C1c C    14.7265  -25.1712
            180 C1a C    13.5168  -25.8672
            181 O5a O    13.5162  -27.2575
            182 C5a C    14.7253  -27.9546
            183 C1a C    14.7272  -23.7780
            184 N1b N    14.7224  -29.3512
            185 C1c C    13.5112  -30.0453
            186 C1b C    12.3050  -29.3469
            187 C5a C    13.5080  -31.4412
            188 C1b C    12.3017  -27.9580
            189 C5a C    11.0974  -27.2643
            190 N1a N     9.8916  -27.9627
            191 O5a O    11.1638  -25.8677
            192 O5a O    12.3000  -32.1333
            193 N1b N    14.7187  -32.1419
            194 C1b C    14.7222  -33.5306
            195 C5a C    15.9262  -34.2242
            196 N1b N    17.1320  -33.5258
            197 C1c C    18.3481  -34.2221
            198 C1b C    18.3518  -35.6204
            199 C1c C    19.5560  -36.3141
            200 C1a C    20.7636  -35.6144
            201 N1b N    20.7601  -34.2160
            202 C5a C    19.5490  -33.5224
            203 O5a O    15.9298  -35.6204
            204 O5a O    19.5454  -32.1374
            205 C1a C    19.5495  -37.7108
            206 C1c C    21.9555  -33.5194
            207 C5a C    23.1771  -34.2189
            208 C1c C    21.9521  -31.4410
            209 C1a C    20.7561  -30.7519
            210 C1a C    23.1680  -30.7365
            211 O5a O    24.3783  -33.5233
            212 N1a N    23.1808  -35.6208
BOND        213
            1     1   2 1
            2     2   3 1
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    1  10 1
            11    2  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   15  16 1
            16   12  16 1
            17   16  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   21  22 2
            22   22  23 1
            23   18  23 1
            24   22  24 1
            25   19  25 2
            26   20  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   27  30 2
            31   29  31 1
            32   31  32 1
            33   33  34 1
            34   29  34 1
            35   31  35 2
            36   34  36 1
            37   32  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   41  42 1
            42   37  42 1
            43   39  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   40  46 2
            48   42  47 2
            49   41  48 1
            50   48  49 1
            51   49  50 1
            52   51  52 1
            53   48  52 1
            54   52  53 1
            55   49  54 2
            56   50  55 1
            57   55  56 1
            58   56  57 1
            59   58  59 1
            60   55  59 1
            61   59  60 2
            62   58  61 1
            63   61  62 1
            64   62  63 1
            65   64  65 1
            66   61  65 1
            67   62  66 2
            68   64  67 1
            69   67  68 2
            70   67  69 1
            71   63  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   74  75 1
            76   70  75 1
            77   72  76 1
            78   75  77 2
            79   74  78 1
            80   78  79 1
            81   80  81 1
            82   78  81 1
            83   82  83 1
            84   83  84 1
            85   79  84 1
            86   79  85 2
            87   82  86 2
            88   83  87 1
            89   87  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   91  92 1
            94   91  93 2
            95   82  94 1
            96   95  96 1
            97   96  97 1
            98   98  99 1
            99   99 100 1
            100  95 100 1
            101  99 101 1
            102  96 102 2
            103  97 103 1
            104 103 104 1
            105 104 105 1
            106 105 106 1
            107 106 107 1
            108 107 108 1
            109 108 109 1
            110 103 110 1
            111 110 111 2
            112 110 112 1
            113 112 113 1
            114 108 114 2
            115 113 115 1
            116 115 116 1
            117 117 118 1
            118 113 118 1
            119 115 119 2
            120 116 120 1
            121 120 121 1
            122 121 122 1
            123 120 123 1
            124 121 124 2
            125 122 125 1
            126 125 126 1
            127 126 127 2
            128 125 128 1
            129 126 129 1
            130 129 130 1
            131 130 131 1
            132 131 132 1
            133 132 133 1
            134 131 134 2
            135 130 135 1
            136 135 136 1
            137 136 137 1
            138 137 138 1
            139 138 139 1
            140 139 140 1
            141 139 141 2
            142 133 142 1
            143 142 143 1
            144 143 144 1
            145 145 146 1
            146 133 146 1
            147 146 147 2
            148 143 148 1
            149 145 149 1
            150 149 150 1
            151 150 151 1
            152 152 153 1
            153 149 153 1
            154 150 154 2
            155 152 155 1
            156 155 156 2
            157 155 157 1
            158 151 158 1
            159 158 159 1
            160 158 160 1
            161 159 161 1
            162 161 162 1
            163 160 163 1
            164 163 164 1
            165 164 165 1
            166 165 166 1
            167 166 167 2
            168 166 168 1
            169 159 169 2
            170 162 170 1
            171 170 171 1
            172 172 173 1
            173 173 174 1
            174 162 174 1
            175 173 175 1
            176 170 176 2
            177 171 177 1
            178 177 178 1
            179 178 179 1
            180 179 180 1
            181 181 182 2
            182 177 182 1
            183 179 183 1
            184 182 184 1
            185 184 185 1
            186 185 186 1
            187 185 187 1
            188 186 188 1
            189 188 189 1
            190 189 190 1
            191 189 191 2
            192 187 192 2
            193 187 193 1
            194 193 194 1
            195 194 195 1
            196 195 196 1
            197 196 197 1
            198 197 198 1
            199 198 199 1
            200 199 200 1
            201 201 202 1
            202 197 202 1
            203 195 203 2
            204 202 204 2
            205 199 205 1
            206 201 206 1
            207 206 207 1
            208 206 208 1
            209 208 209 1
            210 208 210 1
            211 207 211 2
            212 207 212 1
            213  94  95 1
///
ENTRY       D02022                      Drug
NAME        Prochlorperazine mesilate (JAN);
            Prochlorperazine dimethanesulfonate;
            Novamin (TN)
FORMULA     C20H24ClN3S. (CH4SO3)2
EXACT_MASS  565.1142
MOL_WEIGHT  566.154
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C13524
            Therapeutic category: 1172
            ATC code: N05AB04
            Chemical structure group: DG00876
            Product (DG00876): D00493<US> D00479<JP/US> D02022<JP> D02609<US>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 51888-09-6
            PubChem: 7849084
            ChEBI: 34932
            LigandBox: D02022
            NIKKAJI: J299.340F
ATOM        35
            1   S4a S    37.7980  -17.9935
            2   C1a C    36.4023  -17.9935
            3   O1d O    39.1937  -17.9935
            4   O1d O    37.7908  -16.5978
            5   O1d O    37.7908  -19.3893
            6   C8x C    23.0300  -18.0600
            7   C8x C    23.0300  -19.4600
            8   C8x C    24.2200  -20.1600
            9   C8y C    25.4800  -19.4600
            10  C8y C    25.4800  -18.0600
            11  C8x C    24.2200  -17.3600
            12  S2x S    26.6700  -20.1600
            13  C8y C    27.8600  -19.4600
            14  C8y C    27.8600  -18.0600
            15  N4y N    26.6700  -17.3600
            16  C8x C    29.1200  -20.1600
            17  C8x C    30.3100  -19.4600
            18  C8y C    30.3100  -18.0600
            19  C8x C    29.1200  -17.3600
            20  C1b C    26.6700  -15.9600
            21  X   Cl   31.5000  -17.3600
            22  C1b C    27.8600  -15.2600
            23  C1b C    29.0500  -15.9600
            24  N1y N    30.2400  -15.2600
            25  C1x C    31.4300  -15.9600
            26  C1x C    32.6900  -15.2600
            27  N1y N    32.6900  -13.8600
            28  C1x C    31.5000  -13.1600
            29  C1x C    30.2400  -13.8600
            30  C1a C    33.8800  -13.1600
            31  S4a S    37.7980  -17.9935
            32  C1a C    36.4023  -17.9935
            33  O1d O    39.1937  -17.9935
            34  O1d O    37.7908  -16.5978
            35  O1d O    37.7908  -19.3893
BOND        36
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6     6  11 1
            7     9  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   10  15 1
            12   13  16 2
            13   16  17 1
            14   17  18 2
            15   18  19 1
            16   14  19 2
            17   15  20 1
            18   18  21 1
            19   20  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   27  28 1
            26   28  29 1
            27   24  29 1
            28   27  30 1
            29    1   2 1
            30    1   3 1
            31    1   4 2
            32    1   5 2
            33   31  32 1
            34   31  33 1
            35   31  34 2
            36   31  35 2
BRACKET     1    34.3700  -20.3700   34.3700  -15.5400
            1    40.7400  -15.5400   40.7400  -20.3700
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   31  32  33  34  35
///
ENTRY       D02023                      Drug
NAME        Tipepidine citrate (JAN)
FORMULA     C15H17NS2. C6H8O7
EXACT_MASS  467.1072
MOL_WEIGHT  467.5557
REMARK      ATC code: R05DB24
            Chemical structure group: DG01092
            Product (DG01092): D01495<JP>
EFFICACY    Antitussive, Expectorant
DBLINKS     CAS: 14698-07-8
            PubChem: 7849085
            LigandBox: D02023
ATOM        31
            1   C1x C    13.4588  -15.6139
            2   C1x C    13.4588  -17.0108
            3   C1x C    14.6695  -17.7093
            4   C2y C    15.8802  -17.0108
            5   C1x C    15.8802  -15.6139
            6   N1y N    14.6695  -14.9154
            7   C2c C    17.0909  -17.7093
            8   C8y C    17.0909  -19.1063
            9   C8y C    18.3016  -17.0108
            10  C8x C    19.6055  -17.6162
            11  C8x C    20.5368  -16.5452
            12  C8x C    19.8383  -15.3345
            13  S2x S    18.4879  -15.6604
            14  C8x C    15.9734  -19.9445
            15  C8x C    16.3924  -21.2949
            16  C8x C    17.7894  -21.2949
            17  S2x S    18.2085  -19.9445
            18  C1a C    14.6695  -13.5184
            19  O6a O    22.9239  -18.3234
            20  C6a C    24.1381  -17.6230
            21  C1b C    25.3520  -18.3234
            22  C1d C    26.5660  -17.6230
            23  C1b C    27.7801  -18.3234
            24  O6a O    24.1381  -16.2223
            25  C6a C    27.2664  -16.4090
            26  O6a O    28.6672  -16.4090
            27  O6a O    26.5660  -15.1950
            28  O1a O    25.5855  -16.6425
            29  C6a C    27.7800  -19.7242
            30  O6a O    26.5669  -20.4245
            31  O6a O    28.9931  -20.4246
BOND        32
            1     3   4 1
            2     4   7 2
            3     4   5 1
            4     7   8 1
            5     5   6 1
            6     7   9 1
            7     6   1 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13   9 1
            13    1   2 1
            14    2   3 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17   8 1
            20    6  18 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   20  24 2
            26   25  26 2
            27   25  27 1
            28   25  22 1
            29   22  28 1
            30   23  29 1
            31   29  30 2
            32   29  31 1
///
ENTRY       D02024                      Drug
NAME        Fluorescein sodium (JP18/USP);
            Floures (TN)
FORMULA     C20H10O5. 2Na
EXACT_MASS  376.0324
MOL_WEIGHT  376.2699
REMARK      Therapeutic category: 7290
            ATC code: S01JA01
            Chemical structure group: DG01146
            Product (DG01146): D01261<JP> D02024<JP/US>
            Product (mixture): D11645<US>
EFFICACY    Diagnostic aid (corneal trauma indicator)
DBLINKS     CAS: 518-47-8
            PubChem: 7849086
            LigandBox: D02024
            NIKKAJI: J4.479B
ATOM        27
            1   C8y C    21.0913  -14.6516
            2   C8y C    21.0913  -16.0515
            3   C8y C    22.3037  -16.7514
            4   C8y C    23.5159  -16.0515
            5   C8y C    23.5159  -14.6516
            6   O2x O    22.3037  -13.9517
            7   C8x C    24.7282  -16.7514
            8   C8x C    25.9405  -16.0515
            9   C8y C    25.9405  -14.6516
            10  C8x C    24.7282  -13.9517
            11  C8x C    19.8791  -13.9517
            12  C8y C    18.6668  -14.6516
            13  C8x C    18.6668  -16.0515
            14  C8x C    19.8791  -16.7514
            15  O5x O    27.1555  -13.9502
            16  O1a O    17.4532  -13.9510 #-
            17  C8y C    22.3037  -18.1512
            18  C8x C    21.0920  -18.8507
            19  C8x C    21.0920  -20.2505
            20  C8x C    22.3043  -20.9505
            21  C8x C    23.5159  -20.2509
            22  C8y C    23.5159  -18.8511
            23  C6a C    24.9176  -18.8511
            24  O6a O    25.6175  -17.6389
            25  O6a O    25.6175  -20.0635 #-
            26  Z   Na   15.3520  -13.8117 #+
            27  Z   Na   27.1573  -20.0644 #+
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    9  15 2
            18   12  16 1
            19    3  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   22  23 1
            27   23  24 2
            28   23  25 1
///
ENTRY       D02025                      Drug
NAME        Technetium Tc 99m succimer (USP);
            Technetium (99mTc) dimercaptosuccinic acid (injeciton);
            DMSA kidney reagent (TN);
            Nephroscan (TN)
FORMULA     C4H6O4S2. xTc
REMARK      Therapeutic category: 4300
            ATC code: V09CA02
            Product: D02025<JP>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (renal function determination)
DBLINKS     CAS: 65438-08-6
            PubChem: 7849087
            ChEBI: 32187
            LigandBox: D02025
ATOM        11
            1   O6a O     4.4667  -10.1250
            2   C6a C     5.1792   -9.7125
            3   C1c C     5.8917  -10.1250
            4   C1c C     6.6042   -9.7125
            5   C6a C     7.3167  -10.1250
            6   O6a O     8.0292   -9.7125
            7   O6a O     5.1792   -8.8875
            8   O6a O     7.3167  -10.9500
            9   S1a S     5.8917  -10.9500
            10  S1a S     6.6042   -8.8875
            11  Z   Tc   10.5958   -9.2917
BOND        9
            1     5   6 1
            2     2   3 1
            3     2   7 2
            4     5   8 2
            5     3   4 1
            6     3   9 1
            7     1   2 1
            8     4  10 1
            9     4   5 1
BRACKET     1     9.8400   -9.9000    9.8400   -8.6800
            1    11.2600   -8.6800   11.2600   -9.9000
            1  x
  ORIGINAL  1   11
  REPEAT    1 
///
ENTRY       D02026                      Drug
NAME        Magnesium L-aspartate (JAN);
            Magnesium aspartate
FORMULA     (C4H6NO4)2. Mg
EXACT_MASS  288.0444
MOL_WEIGHT  288.4945
CLASS       Gastrointestinal agent
             DG01979  Magnesium containing preparation
REMARK      ATC code: A12CC05
            Product (mixture): D04952<JP>
EFFICACY    Supplement (magnesium)
COMMENT     Conponent of Aspara (TN)
INTERACTION  
DBLINKS     CAS: 18962-61-3
            PubChem: 7849088
            LigandBox: D02026
ATOM        19
            1   O6a O    16.3800  -16.0300
            2   C6a C    17.5924  -15.3300
            3   C1c C    18.8049  -16.0300
            4   C1b C    20.0173  -15.3300
            5   C6a C    21.2297  -16.0300
            6   O6a O    22.4422  -15.3300 #-
            7   O6a O    21.2297  -17.4299
            8   O6a O    17.5924  -13.9302
            9   N1a N    18.8049  -17.4298
            10  Z   Mg   25.9000  -16.0300 #2+
            11  O6a O    16.3800  -16.0300
            12  C6a C    17.5924  -15.3300
            13  C1c C    18.8049  -16.0300
            14  C1b C    20.0173  -15.3300
            15  C6a C    21.2297  -16.0300
            16  O6a O    22.4422  -15.3300 #-
            17  O6a O    21.2297  -17.4299
            18  N1a N    18.8049  -17.4298
            19  O6a O    17.5924  -13.9302
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     3   9 1 #Down
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   15  17 2
            15   12  19 2
            16   13  18 1 #Down
BRACKET     1    14.9100  -18.3400   14.9100  -13.4400
            1    23.3100  -13.4400   23.3100  -18.3400
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   9   8
  REPEAT    1   11  12  13  14  15  16  17  18  19
///
ENTRY       D02027                      Drug
NAME        Tranilast (JP18/USAN/INN);
            Rizaben (TN)
FORMULA     C18H17NO5
EXACT_MASS  327.1107
MOL_WEIGHT  327.3313
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 1319 4490
            Product: D02027<JP>
EFFICACY    Antiallergic, Antiasthmatic, Mediator release inhibitor
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 53902-12-8
            PubChem: 7849089
            ChEBI: 77572
            PDB-CCD: D27
            LigandBox: D02027
            NIKKAJI: J1.065K
ATOM        24
            1   C8y C    21.9358  -16.1486
            2   C8y C    21.9358  -14.7490
            3   N1b N    23.1488  -16.8483
            4   C8x C    20.7230  -16.8483
            5   C8x C    20.7230  -14.0492
            6   C6a C    23.1488  -14.0492
            7   C5a C    23.1488  -18.2478
            8   C8x C    19.5100  -16.1486
            9   C8x C    19.5100  -14.7490
            10  O6a O    24.3151  -14.7490
            11  O6a O    23.1488  -12.6496
            12  C2b C    24.3151  -18.9476
            13  O5a O    21.8892  -18.9476
            14  C2b C    24.3151  -20.3471
            15  C8y C    25.5280  -21.0468
            16  C8x C    25.5280  -22.4464
            17  C8x C    26.7409  -20.3471
            18  C8x C    26.7409  -23.1462
            19  C8y C    27.9538  -21.0468
            20  C8y C    27.9538  -22.4464
            21  O2a O    29.1668  -23.1462
            22  C1a C    30.3991  -22.4344
            23  O2a O    29.1862  -20.3352
            24  C1a C    30.3917  -21.0312
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8   9 2
            22   19  20 1
            23   21  22 1
            24   19  23 1
            25   23  24 1
///
ENTRY       D02028                      Drug
NAME        Diammonium glycyrrhizinate (JAN)
FORMULA     C42H62O16. 2NH3
EXACT_MASS  856.4569
MOL_WEIGHT  856.9931
REMARK      Chemical structure group: DG03217
            Product (DG03217): D02264<JP>
EFFICACY    Anti-inflammatory
TARGET      HSD11B1 [HSA:3290] [KO:K15680]
INTERACTION  
DBLINKS     CAS: 79165-06-3
            PubChem: 7849090
            LigandBox: D02028
ATOM        60
            1   C1y C     3.8341   -7.1142
            2   C1z C     4.5109   -7.4944
            3   C1z C     3.1958   -7.4316
            4   C5x C     3.8306   -6.3435
            5   C1z C     5.1560   -7.0790
            6   C1x C     4.5143   -8.2720
            7   C1a C     5.2016   -7.8918
            8   C1y C     3.1820   -8.2720
            9   C1x C     2.5017   -7.1246
            10  C2x C     4.5040   -5.9565
            11  O5x O     3.1331   -5.9385
            12  C2y C     5.1698   -6.3435
            13  C1x C     5.8467   -7.4909
            14  C1a C     5.6901   -6.5105
            15  C1x C     3.8486   -8.6625
            16  C1z C     2.5128   -8.6694
            17  C1x C     1.8324   -7.5116
            18  C1y C     5.8329   -5.9496
            19  C1x C     6.4918   -7.1908
            20  C1y C     1.8359   -8.2823
            21  C1a C     1.7448   -9.1751
            22  C1a C     2.5128   -9.6009
            23  C1z C     6.5056   -6.3297
            24  C1x C     5.8225   -5.1678
            25  O2a O     0.4684   -9.1648
            26  C1x C     7.1755   -5.9316
            27  C1a C     7.1962   -6.7272
            28  C1z C     6.4918   -4.7738
            29  C1y C     1.7904  -10.8359
            30  C1x C     7.1755   -5.1540
            31  C6a C     7.1824   -4.3721
            32  C1a C     5.9198   -4.2065
            33  C1y C     1.7904  -11.6376
            34  O2x O     2.4879  -10.4309
            35  O6a O     7.8835   -4.7635
            36  O6a O     7.1755   -3.7102
            37  O2a O     1.0997  -12.0392
            38  C1y C     2.4879  -12.0427
            39  C1y C     3.1889  -10.8359
            40  C1y C     0.4056  -12.4401
            41  C1y C     3.1889  -11.6376
            42  O1a O     2.4879  -12.8409
            43  C6a C     3.8831  -10.4309
            44  O2x O    -0.2954  -12.0392
            45  C1y C     0.4056  -13.2460
            46  O1a O     3.8831  -12.0427
            47  O6a O     4.5772  -10.8359
            48  O6a O     3.8796   -9.6292
            49  C1y C    -0.9930  -12.4401
            50  C1y C    -0.2954  -13.6469
            51  O1a O     1.0997  -13.6469
            52  C1y C    -0.9930  -13.2460
            53  C6a C    -1.6802  -12.0392
            54  O1a O    -0.2954  -14.4451
            55  O1a O    -1.6802  -13.6469
            56  O6a O    -2.2935  -12.5587
            57  O6a O    -1.6691  -11.2471
            58  C1a C     3.1917   -6.5458
            59  N0  N     9.6500   -9.5125
            60  N0  N     9.6500   -9.5125
BOND        64
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    5  12 1
            11    5  13 1
            12    5  14 1 #Down
            13    6  15 1
            14    8  16 1
            15    9  17 1
            16   12  18 1
            17   13  19 1
            18   16  20 1
            19   16  21 1
            20   16  22 1
            21   18  23 1
            22   18  24 1
            23   20  25 1 #Up
            24   23  26 1
            25   23  27 1 #Up
            26   24  28 1
            27   29  25 1 #Up
            28   26  30 1
            29   28  31 1 #Up
            30   28  32 1 #Down
            31   29  33 1
            32   29  34 1
            33   31  35 1
            34   31  36 2
            35   33  37 1 #Up
            36   33  38 1
            37   34  39 1
            38   40  37 1 #Up
            39   38  41 1
            40   38  42 1 #Down
            41   39  43 1 #Down
            42   40  44 1
            43   40  45 1
            44   41  46 1 #Up
            45   43  47 1
            46   43  48 2
            47   44  49 1
            48   45  50 1
            49   45  51 1 #Down
            50   49  52 1
            51   49  53 1 #Up
            52   50  54 1 #Up
            53   52  55 1 #Down
            54   53  56 1
            55   53  57 2
            56    8  15 1
            57   10  12 2
            58   17  20 1
            59   19  23 1
            60   28  30 1
            61   39  41 1
            62   50  52 1
            63    3  58 1 #Up
            64    1   2 1
BRACKET     1     9.2700  -10.0100    9.2700   -9.0900
            1    10.5100   -9.0900   10.5100  -10.0100
            1  2
  ORIGINAL  1   62
  REPEAT    1   63
///
ENTRY       D02029                      Drug
NAME        Technetium Tc 99m medronate (USP);
            Technetium (99mTc) methylenediphosphonate;
            Tc-99m Mdp;
            AN-MDP (TN)
FORMULA     CH6O6P2. xTc
REMARK      Therapeutic category: 4300
            ATC code: V09BA02
            Chemical structure group: DG01190
            Product (DG01190): D02029<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (skeletal imaging)
DBLINKS     CAS: 63347-66-0
            PubChem: 7849091
            ChEBI: 32186
            LigandBox: D02029
ATOM        10
            1   Z   Tc    8.7750   -8.3000
            2   P1b P     3.3500   -8.3000
            3   C1b C     4.1750   -8.3000
            4   O1c O     3.3458   -7.4750
            5   O1c O     2.5250   -8.2958
            6   O1c O     3.3458   -9.1250
            7   P1b P     5.0000   -8.3000
            8   O1c O     4.9958   -7.4750
            9   O1c O     5.8250   -8.3000
            10  O1c O     4.9958   -9.1250
BOND        8
            1     2   6 1
            2     2   3 1
            3     2   4 2
            4     3   7 1
            5     7   8 2
            6     2   5 1
            7     7   9 1
            8     7  10 1
BRACKET     1     8.0100   -8.9000    8.0100   -7.6800
            1     9.4400   -7.6800    9.4400   -8.9000
            1  x
  ORIGINAL  1    1
  REPEAT    1 
///
ENTRY       D02030                      Drug
NAME        Levocarnitine chloride (JAN);
            L-cartin (TN)
FORMULA     C7H16NO3. Cl
EXACT_MASS  197.0819
MOL_WEIGHT  197.6598
REMARK      Therapeutic category: 3999
            ATC code: A16AA01
            Chemical structure group: DG00143
            Product (DG00143): D02176<JP/US> D02030<JP>
EFFICACY    Replenisher (carnitine)
  DISEASE   Carnitine deficiency [DS:H01589]
DBLINKS     CAS: 6645-46-1
            PubChem: 7849092
            LigandBox: D02030
            NIKKAJI: J240.217C
ATOM        12
            1   C6a C    23.2734  -19.2970
            2   C1b C    24.4897  -18.5952
            3   C1c C    25.7060  -19.2970
            4   C1b C    26.9224  -18.5952
            5   N1d N    28.1387  -19.2970 #+
            6   C1a C    29.3551  -18.5952
            7   O1a O    25.7060  -20.7005
            8   O6a O    22.0571  -18.5952
            9   O6a O    23.2734  -20.7005
            10  C1a C    28.1390  -20.7005
            11  C1a C    29.4020  -19.8115
            12  X   Cl   27.9532  -17.3309 #-
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1 #Down
            7     1   8 1
            8     1   9 2
            9     5  10 1
            10    5  11 1
///
ENTRY       D02031                      Drug
NAME        Hydrocotarnine hydrochloride hydrate (JP18)
FORMULA     C12H15NO3. HCl. H2O
EXACT_MASS  275.0924
MOL_WEIGHT  275.7286
EFFICACY    Analgesic, Antitussive
COMMENT     Non-narcotic opium alkaloid
DBLINKS     PubChem: 7849093
            LigandBox: D02031
ATOM        18
            1   C8y C    20.9060  -14.3728
            2   C8y C    20.9060  -15.7729
            3   C1x C    22.1184  -16.4729
            4   N1y N    23.3307  -15.7729
            5   C1x C    23.3307  -14.3728
            6   C1x C    22.1184  -13.6729
            7   C8x C    19.6936  -13.6729
            8   C8y C    18.4812  -14.3728
            9   C8y C    18.4812  -15.7729
            10  C8y C    19.6936  -16.4729
            11  O2x O    17.1498  -13.9402
            12  C1x C    16.3269  -15.0728
            13  O2x O    17.1498  -16.2055
            14  C1a C    24.5445  -16.4737
            15  O2a O    19.6936  -17.8728
            16  C1a C    20.9054  -18.5724
            17  X   Cl   27.9067  -15.9600
            18  O0  O    30.8934  -15.9601
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    4  14 1
            17   10  15 1
            18   15  16 1
///
ENTRY       D02032                      Drug
NAME        Betamethasone butyrate propionate (JAN);
            Antebate (TN)
FORMULA     C29H39FO7
EXACT_MASS  518.268
MOL_WEIGHT  518.6142
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
            Product (mixture): D10788<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 5534-02-1
            PubChem: 7849094
            LigandBox: D02032
            NIKKAJI: J277.648K
ATOM        37
            1   C2x C    15.6561  -19.4690
            2   C5x C    15.6561  -20.8194
            3   C2x C    16.8256  -21.4948
            4   C2y C    17.9952  -20.8194
            5   C1z C    17.9952  -19.4690
            6   C2x C    16.8256  -18.7937
            7   C1x C    19.1647  -21.4948
            8   C1x C    20.3344  -20.8194
            9   C1y C    20.3344  -19.4690
            10  C1z C    19.1647  -18.7937
            11  C1y C    21.5039  -18.7937
            12  C1z C    21.5039  -17.4432
            13  C1x C    20.3344  -16.7679
            14  C1y C    19.1647  -17.4432
            15  C1x C    23.8430  -18.7937
            16  C1y C    23.8430  -17.4432
            17  C1z C    22.6735  -16.7679
            18  C1a C    25.2197  -17.4517
            19  C5a C    22.6737  -15.0019
            20  C1a C    21.4866  -16.0984
            21  O1a O    17.9476  -16.7404
            22  C1a C    17.9831  -18.0546
            23  O5x O    14.4453  -21.5185
            24  X   F    19.1493  -20.2006
            25  O7a O    23.9078  -16.0487
            26  O5a O    23.9029  -14.2923
            27  C1b C    21.4828  -14.2991
            28  O7a O    20.2708  -14.9989
            29  C7a C    19.0588  -14.2991
            30  C1b C    17.8467  -14.9989
            31  O6a O    19.0588  -12.8996
            32  C1a C    16.6320  -14.2975
            33  C7a C    26.0073  -16.0487
            34  O6a O    26.7103  -17.2661
            35  C1b C    26.6970  -14.8538
            36  C1b C    28.0922  -14.8536
            37  C1a C    28.7947  -13.6363
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1 #Up
            22   17  19 1 #Up
            23   12  20 1 #Up
            24   14  21 1 #Up
            25    5  22 1 #Up
            26    2  23 2
            27   10  24 1 #Down
            28   17  25 1 #Down
            29   19  26 2
            30   19  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   25  33 1
            37   33  34 2
            38   33  35 1
            39   35  36 1
            40   36  37 1
///
ENTRY       D02033                      Drug
NAME        Aldioxa (JP18/USAN/INN);
            Dihydroxyaluminum allantoinate;
            Ascomp (TN);
            Isalon (TN)
FORMULA     C4H7AlN4O5
EXACT_MASS  218.0232
MOL_WEIGHT  218.1037
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Product: D02033<JP>
EFFICACY    Anti-ulcerative, Astringent, Keratolytic
INTERACTION  
DBLINKS     CAS: 5579-81-7
            PubChem: 7849095
            NIKKAJI: J3.416I
ATOM        14
            1   C1y C    21.2597  -19.0603
            2   N2x N    21.7219  -17.7661
            3   C5x C    19.8731  -19.0603
            4   N1b N    22.0917  -20.2158
            5   C2y C    20.5664  -16.9341
            6   N1x N    19.4571  -17.7661
            7   O5x O    19.0874  -20.2158
            8   C5a C    23.4783  -20.2158
            9   O2a O    20.5664  -15.5475
            10  O5a O    24.0329  -18.7830
            11  Z   Al   19.1556  -14.8542
            12  O1a O    17.9601  -15.5445
            13  O1a O    19.1556  -13.4700
            14  N1a N    24.2625  -21.3601
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     8  10 2
            10    5   6 1
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1
///
ENTRY       D02034                      Drug
NAME        Setiptiline maleate (JAN);
            Tecipul (TN)
FORMULA     C19H19N. C4H4O4
EXACT_MASS  377.1627
MOL_WEIGHT  377.433
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
REMARK      Therapeutic category: 1179
            Chemical structure group: DG01231
            Product (DG01231): D02034<JP>
EFFICACY    Antidepressant, alpha2-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 85650-57-3
            PubChem: 7849096
            ChEBI: 176786
            LigandBox: D02034
            NIKKAJI: J263.325F
ATOM        28
            1   C2b C    36.5609  -16.2201
            2   C2b C    38.2962  -16.2201
            3   C6a C    35.8668  -17.4223
            4   O6a O    34.4786  -17.4232
            5   O6a O    36.5617  -18.6250
            6   C6a C    38.9903  -17.4223
            7   O6a O    40.3785  -17.4223
            8   O6a O    38.2958  -18.6253
            9   C2y C    27.9934  -17.6494
            10  C8y C    27.1513  -16.5398
            11  C8y C    27.4865  -15.1830
            12  C1x C    28.7475  -14.6049
            13  C2y C    29.3992  -17.6746
            14  C8y C    30.0011  -15.2272
            15  C8y C    30.2876  -16.5959
            16  C8x C    26.4794  -14.2146
            17  C8x C    25.1374  -14.6027
            18  C8x C    24.8022  -15.9595
            19  C8x C    25.8093  -16.9276
            20  C8x C    31.6188  -17.0330
            21  C8x C    32.6630  -16.0986
            22  C8x C    32.3766  -14.7299
            23  C8x C    31.0452  -14.2928
            24  C1x C    27.2717  -18.8490
            25  N1y N    27.9499  -20.0738
            26  C1x C    29.3557  -20.0991
            27  C1x C    30.0773  -18.8994
            28  C1a C    27.2159  -21.2942
BOND        30
            1     1   2 2
            2     1   3 1
            3     3   4 1
            4     3   5 2
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25    9  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   13  27 1
            30   25  28 1
///
ENTRY       D02035                      Drug
NAME        Timiperone (JAN);
            Tolopelon (TN)
FORMULA     C22H24FN3OS
EXACT_MASS  397.1624
MOL_WEIGHT  397.5089
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      Therapeutic category: 1179
            Product: D02035<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyropnenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 57648-21-2
            PubChem: 7849097
            LigandBox: D02035
            NIKKAJI: J3.521A
ATOM        28
            1   C8x C    24.1433  -18.9401
            2   C8y C    24.1433  -20.3393
            3   C8x C    25.3550  -21.0389
            4   C8x C    26.5668  -20.3393
            5   C8y C    26.5668  -18.9401
            6   C8x C    25.3550  -18.2405
            7   X   F    22.9317  -21.0389
            8   C5a C    27.7803  -18.2405
            9   C1b C    28.9920  -18.9401
            10  C1b C    30.2038  -18.2405
            11  C1b C    31.4155  -18.9401
            12  N1y N    32.6272  -18.2405
            13  C1x C    33.8422  -18.9420
            14  C1x C    35.0540  -18.2424
            15  C1y C    35.0540  -16.8432
            16  C1x C    33.8389  -16.1417
            17  C1x C    32.6273  -16.8413
            18  N4y N    36.2688  -16.1419
            19  C8y C    37.6022  -16.5563
            20  C8y C    38.4102  -15.4132
            21  N4x N    37.5727  -14.2915
            22  C8y C    36.2472  -14.7414
            23  O5a O    27.7808  -16.8413
            24  S0  S    35.1249  -13.9505
            25  C8x C    39.8102  -15.4132
            26  C8x C    40.5093  -16.6241
            27  C8x C    39.8291  -17.8019
            28  C8x C    38.4302  -17.8017
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25    8  23 2
            26   22  24 2
            27   20  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  19 1
///
ENTRY       D02036                      Drug
NAME        Meglumine sodium iodamide
FORMULA     C12H11I3N2O4. C7H17NO5. C12H10I3N2O4. Na
EXACT_MASS  1472.6632
MOL_WEIGHT  1473.0757
REMARK      ATC code: V08AA03
            Chemical structure group: DG01174
EFFICACY    Diagnostic aid
INTERACTION  
DBLINKS     CAS: 58001-89-1
            PubChem: 7849098
            LigandBox: D02036
ATOM        56
            1   C8y C    39.4046   -8.6330
            2   C8y C    39.4046  -10.0344
            3   C8y C    38.1901  -10.7351
            4   C8y C    36.9756  -10.0344
            5   C8y C    36.9756   -8.6330
            6   C8y C    38.1901   -7.9323
            7   X   I    38.1901  -12.1364
            8   X   I    35.7611   -7.9323
            9   X   I    40.6191   -7.9323
            10  C6a C    38.1901   -6.5310
            11  O6a O    36.9756   -5.8303
            12  O6a O    39.4046   -5.8303
            13  C1b C    35.7611  -10.7351
            14  N1b N    34.5933  -10.0344
            15  C5a C    33.3787  -10.7351
            16  C1a C    32.1642  -10.0344
            17  O5a O    33.3787  -12.1364
            18  N1b N    40.6191  -10.7351
            19  C5a C    41.8336  -10.0344
            20  C1a C    43.0481  -10.7351
            21  O5a O    41.8336   -8.6330
            22  C1a C    32.9922  -15.2130
            23  N1b N    34.2051  -14.5132
            24  C1b C    35.4180  -15.2130
            25  C1c C    36.6308  -14.5132
            26  C1c C    37.8437  -15.2130
            27  C1c C    39.0566  -14.5132
            28  C1c C    40.2695  -15.2130
            29  C1b C    41.4824  -14.5132
            30  O1a O    42.6953  -15.2130
            31  O1a O    36.6308  -13.1138
            32  O1a O    37.8437  -16.6125
            33  O1a O    39.0566  -13.1138
            34  O1a O    40.2695  -16.6125
            35  C8y C    24.7351  -10.3597
            36  C8y C    24.7351  -11.7610
            37  C8y C    23.5206  -12.4617
            38  C8y C    22.3061  -11.7610
            39  C8y C    22.3061  -10.3597
            40  C8y C    23.5206   -9.6590
            41  X   I    23.5206  -13.8631
            42  X   I    21.0916   -9.6590
            43  X   I    25.9496   -9.6590
            44  C6a C    23.5206   -8.2576
            45  O6a O    22.3061   -7.5570
            46  O6a O    24.7351   -7.5570 #-
            47  C1b C    21.0916  -12.4617
            48  N1b N    19.9238  -11.7610
            49  C5a C    18.7092  -12.4617
            50  C1a C    17.4947  -11.7610
            51  O5a O    18.7092  -13.8631
            52  N1b N    25.9496  -12.4617
            53  C5a C    27.1641  -11.7610
            54  C1a C    28.3786  -12.4617
            55  O5a O    27.1641  -10.3597
            56  Z   Na   26.2033   -7.6533 #+
BOND        54
            1     4   5 1
            2    10  11 2
            3     5   6 2
            4    10  12 1
            5     6   1 1
            6     4  13 1
            7    13  14 1
            8     3   7 1
            9    14  15 1
            10    1   2 2
            11   15  16 1
            12    5   8 1
            13   15  17 2
            14    2   3 1
            15    2  18 1
            16    1   9 1
            17   18  19 1
            18    3   4 2
            19   19  20 1
            20    6  10 1
            21   19  21 2
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  31 1 #Down
            31   26  32 1 #Down
            32   27  33 1 #Down
            33   28  34 1 #Up
            34   38  39 1
            35   44  45 2
            36   39  40 2
            37   44  46 1
            38   40  35 1
            39   38  47 1
            40   47  48 1
            41   37  41 1
            42   48  49 1
            43   35  36 2
            44   49  50 1
            45   39  42 1
            46   49  51 2
            47   36  37 1
            48   36  52 1
            49   35  43 1
            50   52  53 1
            51   37  38 2
            52   53  54 1
            53   40  44 1
            54   53  55 2
BRACKET     1    30.5200  -17.2200   30.5200   -5.1100
            1    44.5200   -5.1100   44.5200  -17.2200
            1  1 #GEN
///
ENTRY       D02037                      Drug
NAME        Perphenazine maleate (JP18);
            PZC (TN)
FORMULA     C21H26ClN3OS. (C4H4O4)2
EXACT_MASS  635.1704
MOL_WEIGHT  636.113
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C13540
            Therapeutic category: 1172
            ATC code: N05AB03
            Chemical structure group: DG00875
            Product (DG00875): D00503<JP/US> D02037<JP> D04038<JP> D04965<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 7849099
            ChEBI: 34912
            LigandBox: D02037
ATOM        43
            1   C8x C    22.5990  -18.4898
            2   C8x C    22.5990  -19.8851
            3   C8x C    23.7851  -20.5828
            4   C8y C    25.0409  -19.8851
            5   C8y C    25.0409  -18.4898
            6   C8x C    23.7851  -17.7224
            7   S2x S    26.2269  -20.5828
            8   C8y C    27.4129  -19.8851
            9   C8y C    27.4129  -18.4898
            10  N4y N    26.2269  -17.7224
            11  C8x C    28.6687  -20.5828
            12  C8x C    29.8548  -19.8851
            13  C8y C    29.8548  -18.4898
            14  C8x C    28.6687  -17.7224
            15  C1b C    26.2269  -16.3270
            16  C1b C    27.4129  -15.6294
            17  C1b C    28.5990  -16.3270
            18  N1y N    29.7850  -15.6294
            19  C1x C    30.9710  -16.3270
            20  C1x C    32.2268  -15.6294
            21  N1y N    32.2268  -14.2340
            22  C1x C    31.0408  -13.5364
            23  C1x C    29.7850  -14.2340
            24  C1b C    33.4129  -13.5364
            25  C1b C    34.5989  -14.2340
            26  O1a O    35.7850  -13.5364
            27  X   Cl   31.0408  -17.7224
            28  C6a C    38.7336  -18.9644
            29  C2b C    38.0607  -17.8036
            30  O6a O    38.1360  -20.2005
            31  O6a O    40.0797  -18.9581
            32  C2b C    36.4492  -17.8098
            33  C6a C    35.7825  -18.9767
            34  O6a O    34.4364  -18.9767
            35  O6a O    36.4617  -20.2066
            36  C6a C    38.7336  -18.9644
            37  C2b C    38.0607  -17.8036
            38  C2b C    36.4492  -17.8098
            39  C6a C    35.7825  -18.9767
            40  O6a O    34.4364  -18.9767
            41  O6a O    36.4617  -20.2066
            42  O6a O    38.1360  -20.2005
            43  O6a O    40.0797  -18.9581
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   28  29 1
            32   28  30 1
            33   28  31 2
            34   29  32 2
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   36  37 1
            39   36  42 1
            40   36  43 2
            41   37  38 2
            42   38  39 1
            43   39  40 1
            44   39  41 2
BRACKET     1    33.3200  -20.8600   33.3200  -17.1500
            1    40.8100  -17.1500   40.8100  -20.8600
            1  2
  ORIGINAL  1   28  29  32  33  34  35  30  31
  REPEAT    1   36  37  38  39  40  41  42  43
///
ENTRY       D02038                      Drug
NAME        Potassium carbonate (JP18/USP);
            Racol (TN)
FORMULA     CO3. 2K
EXACT_MASS  137.9122
MOL_WEIGHT  138.2055
EFFICACY    Pharmaceutic aid (alkalizing)
DBLINKS     CAS: 584-08-7
            PubChem: 7849100
            ChEBI: 131526
            LigandBox: D02038
            NIKKAJI: J442A
ATOM        6
            1   O6a O    23.2402  -14.4434
            2   C6a C    23.2402  -15.8435
            3   O6a O    22.0278  -16.5435 #-
            4   O6a O    24.4526  -16.5435 #-
            5   Z   K    26.0635  -16.6135 #+
            6   Z   K    20.1602  -16.5435 #+
BOND        3
            1     1   2 2
            2     2   3 1
            3     2   4 1
///
ENTRY       D02039                      Drug
NAME        Lactitol hydrate (JAN);
            Lactitol monohydrate;
            Portolac (TN)
FORMULA     C12H24O11. H2O
EXACT_MASS  362.1424
MOL_WEIGHT  362.3276
REMARK      Therapeutic category: 3999
            ATC code: A06AD12
            Chemical structure group: DG00074
            Product (DG00074): D08266<US> D02039<JP>
EFFICACY    Antihyperammonemic
INTERACTION  
DBLINKS     CAS: 81025-04-9
            PubChem: 7849101
            LigandBox: D02039
ATOM        24
            1   C1y C    33.0054  -23.1099
            2   C1y C    33.0054  -24.5110
            3   C1y C    34.2226  -25.2149
            4   C1y C    35.4327  -24.5110
            5   C1y C    35.4327  -23.1099
            6   O2x O    34.2226  -22.4129
            7   C1b C    31.7986  -22.4123
            8   O1a O    36.6474  -25.2141
            9   O1a O    31.7986  -25.2156
            10  O1a O    34.2243  -26.6160
            11  O2a O    36.6474  -22.4138
            12  C1c C    36.6381  -21.0119
            13  C1c C    37.8491  -20.3080
            14  C1c C    39.0601  -21.0119
            15  C1b C    40.2709  -20.3080
            16  O1a O    41.4748  -21.0119
            17  C1c C    35.4273  -20.3149
            18  C1b C    34.2163  -21.0190
            19  O1a O    33.0054  -20.3220
            20  O1a O    37.8491  -18.9069
            21  O1a O    39.0601  -22.4129
            22  O1a O    35.4202  -18.9140
            23  O1a O    30.5862  -23.1123
            24  O0  O    43.0501  -24.6401
BOND        23
            1     4   5 1
            2    12  11 1 #Down
            3     5   6 1
            4    12  13 1
            5     6   1 1
            6    13  14 1
            7    14  15 1
            8     1   7 1 #Up
            9    15  16 1
            10   12  17 1
            11    4   8 1 #Down
            12   17  18 1
            13    1   2 1
            14   18  19 1
            15    2   9 1 #Up
            16   13  20 1 #Down
            17    2   3 1
            18   14  21 1 #Down
            19    3  10 1 #Up
            20   17  22 1 #Up
            21    3   4 1
            22    5  11 1 #Up
            23    7  23 1
///
ENTRY       D02040                      Drug
NAME        Pralmorelin dihydrochloride (USAN);
            Pralmorelin hydrochloride (JAN);
            GHRP (TN)
FORMULA     C45H55N9O6. 2HCl
EXACT_MASS  889.3809
MOL_WEIGHT  890.8968
REMARK      Therapeutic category: 7223
            Product: D02040<JP>
EFFICACY    Diagnostic
COMMENT     growth hormone release-stimulating peptide
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 158827-34-0
            PubChem: 7849102
            LigandBox: D02040
            NIKKAJI: J2.025.836E
ATOM        62
            1   C8x C    22.2067  -15.5557
            2   C8x C    22.2067  -16.8615
            3   C8x C    23.3258  -17.5143
            4   C8y C    24.4450  -16.8615
            5   C8y C    24.4450  -15.5557
            6   C8x C    23.3258  -14.9029
            7   C8y C    26.7299  -16.8615
            8   C8x C    26.7299  -15.5557
            9   N4x N    25.5642  -14.9029
            10  C1b C    27.9424  -17.5609
            11  C1c C    29.1548  -16.8615
            12  N1b N    30.3672  -17.5609
            13  C5a C    31.5797  -16.8615
            14  C1c C    32.7921  -17.5609
            15  N1b N    34.0045  -16.8615
            16  C5a C    35.1704  -17.5609
            17  C1c C    36.3828  -16.8615
            18  C1b C    37.5951  -17.5609
            19  C5a C    29.1548  -15.4624
            20  N1b N    30.3672  -14.7630
            21  O5a O    27.9424  -14.7630
            22  C1c C    30.3672  -13.3641
            23  C5a C    29.1548  -12.6646
            24  O5a O    29.1548  -11.2656
            25  C1b C    31.5797  -12.6646
            26  O5a O    31.5797  -15.4624
            27  C1a C    32.7921  -18.9598
            28  O5a O    35.1704  -18.9598
            29  N1b N    36.3828  -15.4624
            30  C5a C    37.6418  -14.7630
            31  C1c C    38.8543  -15.4624
            32  N1a N    40.0666  -14.7630
            33  C8y C    37.5951  -18.9598
            34  C8x C    36.3828  -19.6593
            35  C8x C    36.3828  -21.0583
            36  C8y C    37.6418  -21.7578
            37  C8y C    38.8076  -21.0583
            38  C8x C    38.8076  -19.6593
            39  C8x C    37.6418  -23.1567
            40  C8x C    38.8543  -23.8096
            41  C8x C    40.0666  -23.1101
            42  C8x C    40.0666  -21.7112
            43  N1b N    27.9433  -13.3641
            44  C1c C    26.7317  -12.6646
            45  C1b C    25.5202  -13.3641
            46  C1b C    24.3087  -12.6646
            47  C1b C    23.0971  -13.3641
            48  C1b C    21.8856  -12.6646
            49  C5a C    26.7317  -11.2662
            50  N1a N    25.5198  -10.5665
            51  N1a N    20.6703  -13.3663
            52  C8y C    32.8012  -13.3700
            53  C8x C    32.8010  -14.7683
            54  C8x C    34.0130  -15.4683
            55  C8x C    35.2254  -14.7687
            56  C8x C    35.2257  -13.3705
            57  C8x C    34.0135  -12.6704
            58  O5a O    27.9482  -10.5639
            59  O5a O    37.6531  -13.3695
            60  C1a C    38.8542  -16.8693
            61  X   Cl   29.6100  -21.9800
            62  X   Cl   29.6100  -21.9800
BOND        64
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1 #Up
            21   19  20 1
            22   19  21 2
            23   22  20 1 #Down
            24   22  23 1
            25   23  24 2
            26   22  25 1
            27   13  26 2
            28   14  27 1 #Up
            29   16  28 2
            30   17  29 1 #Down
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   18  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   36  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   23  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   44  49 1 #Up
            53   49  50 1
            54   48  51 1
            55   25  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   52  57 1
            62   49  58 2
            63   30  59 2
            64   31  60 1 #Down
BRACKET     1    28.0700  -22.8900   28.0700  -21.0700
            1    30.4500  -21.0700   30.4500  -22.8900
            1  2
  ORIGINAL  1   61
  REPEAT    1   62
///
ENTRY       D02041                      Drug
NAME        Tropisetron hydrochloride (JAN);
            Navoban (TN)
FORMULA     C17H20N2O2. HCl
EXACT_MASS  320.1292
MOL_WEIGHT  320.8138
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
REMARK      ATC code: A04AA03
            Chemical structure group: DG00062
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 105826-92-4
            PubChem: 7849103
            ChEBI: 77570
            LigandBox: D02041
            NIKKAJI: J2.209.017H
ATOM        22
            1   X   Cl   38.5928  -17.3129
            2   O7a O    30.1000  -18.9700
            3   C1y C    28.9800  -18.3400
            4   C1x C    28.0000  -16.8700
            5   C1x C    28.0000  -17.8500
            6   C1y C    26.5300  -16.8700
            7   C1y C    26.4600  -17.8500
            8   N1y N    25.6900  -15.8900
            9   C1x C    25.5500  -17.4300
            10  C1x C    24.9900  -18.4800
            11  C1a C    25.6900  -14.5600
            12  C7a C    31.5000  -18.9700
            13  C8y C    32.2000  -17.7100
            14  O6a O    32.2000  -20.2300
            15  C8y C    33.6000  -17.7100
            16  C8y C    33.8800  -16.3100
            17  N4x N    32.6900  -15.6100
            18  C8x C    31.6400  -16.5200
            19  C8x C    34.6500  -18.6200
            20  C8x C    35.9800  -18.2000
            21  C8x C    36.2600  -16.8700
            22  C8x C    35.2800  -15.8900
BOND        24
            1     3   5 1
            2     4   6 1
            3     5   7 1
            4     6   8 1
            5     6   9 1
            6     7  10 1
            7     7   8 1
            8     9  10 1
            9     3   2 1 #Down
            10    3   4 1
            11    8  11 1
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 2
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
///
ENTRY       D02042                      Drug
NAME        Olprinone hydrochloride hydrate (JAN);
            Coretec (TN)
FORMULA     C14H10N4O. HCl. H2O
EXACT_MASS  304.0727
MOL_WEIGHT  304.7316
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
REMARK      Therapeutic category: 2119
            Chemical structure group: DG01396
            Product (DG01396): D02042<JP>
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
COMMENT     Amrinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     PubChem: 7849104
            LigandBox: D02042
ATOM        21
            1   C8y C    23.9802  -18.6439
            2   C8y C    23.9802  -20.0460
            3   N4x N    25.1954  -20.7471
            4   C8y C    26.4106  -20.0460
            5   C8y C    26.4106  -18.6439
            6   C8x C    25.1954  -17.9428
            7   O5x O    22.7650  -20.7471
            8   C1a C    27.6257  -20.7471
            9   C3b C    22.7650  -17.9428
            10  N3a N    21.5498  -17.2418
            11  C8y C    27.6257  -17.9428
            12  C8x C    28.8409  -18.6439
            13  N4y N    30.0561  -17.9428
            14  C8y C    30.0561  -16.5407
            15  C8x C    28.8409  -15.8396
            16  C8x C    27.6257  -16.5407
            17  C8x C    31.3648  -18.3635
            18  C8x C    32.2061  -17.2418
            19  N5x N    31.3648  -16.1201
            20  X   Cl   32.3867  -20.3700
            21  O0  O    32.9000  -22.0500
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     1   9 1
            10    9  10 3
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
///
ENTRY       D02043                      Drug
NAME        Norcholestenol iodomethyl (131I) (JAN);
            Adosterol (TN)
FORMULA     C27H45IO
EXACT_MASS  516.2532
MOL_WEIGHT  512.5501
REMARK      Same as: C13547
            Therapeutic category: 4300
            Product: D02043<JP>
EFFICACY    Diagnostic aid, Radioactive agent
INTERACTION  
DBLINKS     CAS: 56897-09-7
            PubChem: 7849105
            ChEBI: 34893
            LigandBox: D02043
ATOM        29
            1   C1x C    10.5000   -7.7700
            2   C1y C    10.5000   -9.1700
            3   C1x C    11.7124   -9.8700
            4   C2y C    12.9249   -9.1700
            5   C2y C    12.9249   -7.7700
            6   C1x C    11.7124   -7.0700
            7   C1y C    14.1373   -9.8700
            8   C1x C    15.3497   -9.1700
            9   C1y C    15.3497   -7.7700
            10  C1y C    14.1373   -7.0700
            11  C1y C    16.5622   -7.0700
            12  C1z C    16.5622   -5.6700
            13  C1x C    15.3497   -4.9700
            14  C1x C    14.1373   -5.6700
            15  C1x C    18.9870   -7.0700
            16  C1x C    18.9870   -5.6700
            17  C1y C    17.7746   -4.9700
            18  O1a O     9.2876   -9.8700
            19  C1b C    14.1373  -11.2700
            20  C1a C    16.5622   -4.2700
            21  C1c C    17.7746   -3.5700
            22  C1b C    18.9911   -2.8677
            23  C1a C    16.5662   -2.8723
            24  X   I    12.9269  -11.9688
            25  C1b C    20.1886   -3.5592
            26  C1b C    21.3749   -2.8743
            27  C1c C    22.5667   -3.5626
            28  C1a C    23.7559   -2.8761
            29  C1a C    22.5667   -4.9697
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Up
            22    7  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   21  22 1
            26   21  23 1 #Down
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
///
ENTRY       D02045                      Drug
NAME        Benidipine hydrochloride (JP18);
            KW 3049;
            Coniel (TN)
FORMULA     C28H31N3O6. HCl
EXACT_MASS  541.198
MOL_WEIGHT  542.0232
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2179
            ATC code: C08CA15
            Chemical structure group: DG00327
            Product (DG00327): D02045<JP>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 91599-74-5
            PubChem: 7849107
            LigandBox: D02045
            NIKKAJI: J313.661B
ATOM        38
            1   C2y C    14.4452  -13.8847
            2   C2y C    14.4452  -15.2841
            3   C1y C    15.6580  -15.9839
            4   C2y C    16.8709  -15.2841
            5   C2y C    16.8709  -13.8847
            6   N1x N    15.6580  -13.1850
            7   C1a C    13.2323  -13.1850
            8   C1a C    18.0838  -13.1850
            9   C8y C    15.6580  -17.3833
            10  C8x C    14.4452  -18.0831
            11  C8x C    14.4452  -19.4825
            12  C8x C    15.6580  -20.1822
            13  C8y C    16.8709  -19.4825
            14  C8x C    16.8709  -18.0831
            15  N2b N    18.0838  -20.1822 #+
            16  O3a O    19.5766  -19.1325
            17  O3a O    18.0838  -21.5817 #-
            18  C7a C    18.0838  -15.9839
            19  O7a O    19.2966  -15.2841
            20  O6a O    18.0838  -17.3833
            21  C1y C    20.5095  -15.9839
            22  C1x C    20.5095  -17.3833
            23  C1x C    21.7223  -18.0831
            24  C1x C    22.9351  -17.3833
            25  N1y N    22.9351  -15.9839
            26  C1x C    21.7223  -15.2841
            27  C1b C    24.1480  -15.2841
            28  C8y C    25.3608  -15.9839
            29  C7a C    13.2323  -15.9839
            30  O7a O    12.0195  -15.2841
            31  O6a O    13.2323  -17.3833
            32  C1a C    10.8066  -15.9839
            33  C8x C    25.3608  -17.3833
            34  C8x C    26.5737  -18.0831
            35  C8x C    27.7866  -17.3833
            36  C8x C    27.7866  -15.9839
            37  C8x C    26.5737  -15.2841
            38  X   Cl   31.7098  -16.8233
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1 #Down
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   15  16 2
            18   15  17 1
            19    4  18 1
            20   18  19 1
            21   18  20 2
            22   21  19 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   25  27 1
            30   27  28 1
            31    2  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   28  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   28  37 1
///
ENTRY       D02046                      Drug
NAME        Zinostatin (USAN/INN);
            Neocarzinostatin (JAN)
FORMULA     C35H35NO12
EXACT_MASS  661.2159
MOL_WEIGHT  661.6519
SOURCE      Streptomyces carzinostaticus [TAX:1897]
REMARK      Chemical structure group: DG02868
EFFICACY    Antineoplastic
COMMENT     natural product
TARGET      DNA
DBLINKS     CAS: 9014-02-2
            PubChem: 7849108
            LigandBox: D02046
            NIKKAJI: J2.290J
ATOM        48
            1   C1x C    25.9461  -10.7273
            2   O7x O    26.4137   -9.4181
            3   C7x C    25.2915   -8.6233
            4   O7x O    24.1694   -9.4181
            5   C1y C    24.5902  -10.7273
            6   C1y C    20.1952  -12.4572
            7   C2y C    20.6160  -11.1481
            8   C2x C    19.4939  -10.3065
            9   C1y C    18.3717  -11.1481
            10  C1y C    18.7925  -12.4572
            11  C0  C    23.0940  -11.8027
            12  C0  C    21.8316  -11.4754
            13  C0  C    23.0940  -13.8131
            14  C0  C    21.8784  -13.8131
            15  C1x C    20.6628  -13.8131
            16  C1z C    24.4032  -12.1767
            17  C1y C    24.4032  -13.5326
            18  O2x O    25.5721  -12.8780
            19  O6a O    25.2915   -7.1739
            20  O7a O    17.0158  -10.6805
            21  C7a C    17.0158   -9.2779
            22  C8y C    15.7067   -8.5298
            23  C8y C    15.7067   -7.1271
            24  C8x C    14.4443   -6.3790
            25  C8x C    13.2287   -7.1271
            26  C8y C    13.2287   -8.5765
            27  C8y C    14.4910   -9.2779
            28  O6a O    18.2315   -8.5298
            29  O1a O    16.9691   -6.3790
            30  C8y C    12.0130   -9.3246
            31  C8x C    12.0130  -10.7740
            32  C8x C    14.4910  -10.7273
            33  C8y C    13.2754  -11.4754
            34  O2a O    13.2754  -12.9248
            35  C1a C    10.7506   -8.6233
            36  C1a C    14.5378  -13.6261
            37  O2a O    17.9509  -13.6261
            38  C1y C    17.9509  -15.0288
            39  C1y C    16.7353  -15.7301
            40  C1y C    16.7353  -17.1328
            41  C1y C    17.9509  -17.8341
            42  C1y C    19.1666  -17.1328
            43  O2x O    19.1666  -15.7301
            44  N1b N    15.5197  -15.0288
            45  C1a C    14.3040  -15.7301
            46  O1a O    17.9509  -19.2368
            47  O1a O    15.5197  -17.8341
            48  C1a C    20.3822  -17.8341
BOND        54
            1    22  23 2
            2    22  27 1
            3    12   7 1
            4    23  24 1
            5    17  13 1
            6    24  25 2
            7    13  14 3
            8    25  26 1
            9     6  15 1
            10   26  27 2
            11   15  14 1
            12   21  28 2
            13    6   7 1
            14   23  29 1
            15    7   8 2
            16   26  30 1
            17    8   9 1
            18   30  31 2
            19   10   6 1
            20   27  32 1
            21    9  10 1
            22   32  33 2
            23   31  33 1
            24    5   1 1
            25   33  34 1
            26    5   4 1 #Down
            27   30  35 1
            28   16  17 1
            29   34  36 1
            30   16  18 1 #Down
            31   17  18 1 #Down
            32   16   5 1
            33    1   2 1
            34    3  19 2
            35    2   3 1
            36    9  20 1 #Down
            37    3   4 1
            38   20  21 1
            39   16  11 1
            40   21  22 1
            41   11  12 3
            42   10  37 1 #Up
            43   38  37 1 #Up
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   38  43 1
            50   39  44 1 #Up
            51   44  45 1
            52   41  46 1 #Down
            53   40  47 1 #Down
            54   42  48 1 #Down
///
ENTRY       D02047                      Drug
NAME        Dextran sulfate sodium (JAN);
            MDS-Kowa A (TN)
FORMULA     (C11H12O28S6. 6Na)n
REMARK      ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
EFFICACY    Antidyslipidemia (hypertriglyceridemic), Lipoprotein lipase (LPL) activator
TARGET      LPL [HSA:4023] [KO:K01059]
            LIPC [HSA:3990] [KO:K22283]
INTERACTION  
DBLINKS     CAS: 9011-18-1
            PubChem: 7849109
            ChEBI: 191875
            NIKKAJI: J209.167D
ATOM        53
            1   C1y C    22.9600  -13.1600
            2   C1y C    22.9600  -14.5600
            3   C1y C    24.1500  -15.2600
            4   C1y C    25.4100  -14.5600
            5   C1y C    25.4100  -13.1600
            6   O2x O    24.1500  -12.4600
            7   O1a O    21.7700  -12.4600
            8   O2a O    24.1500  -16.6600
            9   O2a O    21.7700  -15.2600
            10  O2a O    26.6000  -15.2600
            11  O2a O    26.6000  -12.4600
            12  S4a S    20.3700  -15.2600
            13  O1d O    18.9700  -15.2600 #-
            14  S4a S    28.0000  -15.2600
            15  O1d O    29.4000  -15.2600 #-
            16  S4a S    24.1500  -18.0600
            17  O1d O    24.1500  -19.4600 #-
            18  O1d O    20.3700  -13.8600
            19  O1d O    20.3700  -16.6600
            20  O1d O    25.5500  -18.0600
            21  O1d O    22.7500  -18.0600
            22  O1d O    28.0000  -13.8600
            23  O1d O    28.0000  -16.6600
            24  Z   *    15.0500  -12.4600
            25  C1y C    29.1200  -12.0400
            26  C1y C    29.1200  -10.6400
            27  C1y C    30.3100   -9.9400
            28  C1y C    31.5700  -10.6400
            29  C1x C    31.5700  -12.0400
            30  O2x O    30.3100  -12.7400
            31  C1b C    27.9300  -12.7400
            32  O2a O    30.3100   -8.5400
            33  O2a O    27.9300   -9.9400
            34  O2a O    32.7600   -9.9400
            35  Z   *    40.4600  -16.0300
            36  S4a S    26.5300   -9.9400
            37  O1d O    25.1300   -9.9400 #-
            38  S4a S    34.1600   -9.9400
            39  O1d O    35.5600   -9.9400 #-
            40  S4a S    30.3100   -7.1400
            41  O1d O    30.3100   -5.7400 #-
            42  O1d O    26.5300  -11.3400
            43  O1d O    26.5300   -8.5400
            44  O1d O    31.7100   -7.1400
            45  O1d O    28.9100   -7.1400
            46  O1d O    34.1600  -11.3400
            47  O1d O    34.1600   -8.5400
            48  Z   Na   17.0100  -15.1900 #+
            49  Z   Na   25.4800  -19.4600 #+
            50  Z   Na   30.8000  -15.3300 #+
            51  Z   Na   23.1700  -10.0100 #+
            52  Z   Na   31.6400   -5.7400 #+
            53  Z   Na   36.9600   -9.8700 #+
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12    9  12 1
            13   12  13 1
            14   10  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18   12  18 2
            19   12  19 2
            20   16  20 2
            21   16  21 2
            22   14  22 2
            23   14  23 2
            24    7  24 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   25  31 1 #Down
            32   27  32 1 #Down
            33   26  33 1 #Up
            34   28  34 1 #Up
            35   29  35 1
            36   33  36 1
            37   36  37 1
            38   34  38 1
            39   38  39 1
            40   32  40 1
            41   40  41 1
            42   36  42 2
            43   36  43 2
            44   40  44 2
            45   40  45 2
            46   38  46 2
            47   38  47 2
            48   11  31 1
BRACKET     1    16.4500  -21.0000   16.4500   -4.3400
            1    38.5700   -4.3400   38.5700  -21.0000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  25  26  27  28  29  30  31  32  33
            1   34  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53
  REPEAT    1 
///
ENTRY       D02048                      Drug
NAME        Clinprost (JAN/INN);
            TEI 9090;
            Arteron (TN)
FORMULA     C22H36O4
EXACT_MASS  364.2614
MOL_WEIGHT  364.5188
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
EFFICACY    Vasodilator (peripheral), Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 88931-51-5
            PubChem: 7849110
            LigandBox: D02048
            NIKKAJI: J385.618F
ATOM        26
            1   C1x C     8.1900  -21.4200
            2   C1y C     9.0300  -22.5400
            3   C1y C    10.3600  -22.0500
            4   C1y C    10.3600  -20.6500
            5   C1y C     9.0300  -20.2300
            6   C2b C    11.6200  -22.7500
            7   C2b C    12.8100  -22.0500
            8   C1c C    14.0000  -22.6800
            9   C1b C    15.1900  -21.9800
            10  C1b C    16.4500  -22.6800
            11  C1b C    17.6400  -21.9800
            12  C1b C    18.8300  -22.6800
            13  C1a C    20.0900  -21.9800
            14  O1a O    14.0000  -24.0800
            15  O1a O     8.5400  -23.8700
            16  C1x C    11.2000  -19.5300
            17  C2y C    10.3600  -18.4100
            18  C2x C     9.0300  -18.8300
            19  C1b C    10.7800  -17.0800
            20  C1b C    11.9700  -16.3800
            21  C1b C    13.1600  -17.0800
            22  C1b C    14.3500  -16.3800
            23  C7a C    15.5400  -17.0800
            24  O7a O    16.7300  -16.3800
            25  O6a O    15.5400  -18.4800
            26  C1a C    17.9200  -17.0800
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  14 1 #Up
            15    2  15 1 #Down
            16    4  16 1 #Down
            17   16  17 1
            18   17  18 2
            19    5  18 1 #Down
            20   17  19 1
            21   20  21 1
            22   20  19 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 2
            27   24  26 1
///
ENTRY       D02049                      Drug
NAME        Colistimethate sodium (USP);
            Colistin sodium methanesulfonate (JP18);
            Coly-Mycin M (TN);
            Methacolimycin (TN)
FORMULA     C49H88N16O27S5R. 5Na
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      Same as: C13553
            Therapeutic category: 6125
            ATC code: A07AA10 J01XB01
            Chemical structure group: DG00087
            Product (DG00087): D02049<JP/US>
            Product (mixture): D04099<JP> D04106<JP>
EFFICACY    Antibacterial, Cell membrane function inhibitor
COMMENT     Colistin A component (R = 6-methyloctanoic acid)
            Colistin B component (R = 6-methylheptanoic acid)
            Polypeptide
TARGET      Lipopolysaccharide
INTERACTION  
DBLINKS     CAS: 8068-28-8
            PubChem: 7849111
            ChEBI: 34650
            NIKKAJI: J2.221.283D
ATOM        103
            1   C1c C    24.8009  -11.9720
            2   N1b N    24.8009  -13.3639
            3   N1b N    27.2134  -11.9720
            4   C5a C    26.0071  -11.2761
            5   C5a C    29.6257  -11.9720
            6   C1c C    28.4195  -11.2761
            7   C1c C    32.0383  -11.9720
            8   N1b N    30.8320  -11.2761
            9   C5a C    23.5947  -14.0596
            10  C1c C    23.5947  -15.4514
            11  C1b C    24.8009  -16.1472
            12  C1b C    24.8009  -17.5391
            13  N1b N    26.0071  -18.2350
            14  C5a C    27.2134  -17.5391
            15  C1c C    28.4195  -18.2350
            16  N1b N    29.6257  -17.5391
            17  C5a C    30.8320  -18.2350
            18  C1c C    32.0383  -17.5391
            19  O5a O    26.0071   -9.8843
            20  C1c C    34.4508  -11.9720
            21  C1b C    33.2445  -11.2761
            22  C1b C    28.4195   -9.4667
            23  C5a C    32.0383  -13.3639
            24  C1a C    35.6569  -11.2761
            25  C1a C    34.4508  -13.3639
            26  O5a O    30.8320  -14.0596
            27  C1c C    29.6257   -8.7708
            28  C1a C    30.8784   -9.4667
            29  C1a C    29.6257   -7.3326
            30  O5a O    29.6257  -13.3639
            31  C1b C    23.5947  -11.2761
            32  O5a O    22.3884  -13.3639
            33  N1b N    22.3884  -16.1472
            34  O5a O    27.2134  -16.1472
            35  C1c C    28.4195  -19.7661
            36  O1a O    29.6257  -20.4620
            37  C1a C    27.2134  -20.4620
            38  O5a O    30.8320  -19.6268
            39  N1b N    32.0383  -16.1472
            40  C5a C    33.4300  -16.1472
            41  N1b N    33.2445  -14.0596
            42  C1c C    34.1260  -14.9875
            43  C1b C    35.5178  -14.9875
            44  C1b C    33.2435  -18.2352
            45  C1b C    33.2450  -19.6268
            46  N1b N    34.4506  -20.3223
            47  C1b C    23.5942   -9.8845
            48  N1b N    22.3888   -9.1920
            49  C5a C    21.1839  -15.4523
            50  C1c C    19.9785  -16.1481
            51  N1b N    18.7732  -15.4523
            52  C5a C    17.5676  -16.1481
            53  C1c C    16.3622  -15.4523
            54  N1b N    15.1568  -16.1481
            55  C5a C    13.9513  -15.4523
            56  C1c C    12.7459  -16.1481
            57  N1b N    11.5406  -15.4523
            58  O5a O    21.1837  -14.0604
            59  C1b C    19.9785  -17.5401
            60  O5a O    17.5676  -17.5401
            61  C1c C    16.3622  -13.7821
            62  C1a C    15.1535  -13.0842
            63  O1a O    17.5644  -13.0881
            64  O5a O    13.9513  -14.0604
            65  C1b C    12.7459  -17.5401
            66  C1b C    18.7695  -18.2329
            67  N1b N    18.7658  -19.6248
            68  C1b C    17.5586  -20.3175
            69  C1b C    11.5353  -18.2392
            70  N1b N    11.5326  -19.6282
            71  C1b C    10.3334  -20.3345
            72  O5a O    34.1171  -17.3605
            73  R   R    10.3293  -16.1517
            74  C1b C    21.2054   -9.8791
            75  S4a S    20.0206   -9.1988
            76  O1d O    18.8150   -8.5028 #-
            77  O1d O    19.3372  -10.3863
            78  O1d O    20.7257   -7.9735
            79  S4a S     9.0964  -19.6333
            80  O1d O     7.8909  -18.9373 #-
            81  O1d O     8.4130  -20.8284
            82  O1d O     9.7949  -18.4119
            83  S4a S    16.3466  -19.6134
            84  O1d O    15.1411  -18.9174 #-
            85  O1d O    17.0404  -18.4156
            86  O1d O    15.6451  -20.8245
            87  C1b C    36.2002  -16.1692
            88  N1b N    37.5875  -16.1691
            89  C1b C    38.2754  -17.3599
            90  S4a S    39.6754  -17.3598
            91  O1d O    41.0674  -17.3598
            92  O1d O    39.6754  -15.9409 #-
            93  O1d O    39.6755  -18.7250
            94  C1b C    35.6593  -19.6238
            95  S4a S    36.8818  -20.3294
            96  O1d O    38.0940  -21.0292 #-
            97  O1d O    37.5965  -19.0921
            98  O1d O    36.1965  -21.5158
            99  Z   Na    7.7624  -17.8711 #+
            100 Z   Na   13.2467  -18.8055 #+
            101 Z   Na   39.5438  -21.0678 #+
            102 Z   Na   39.4418  -14.7867 #+
            103 Z   Na   16.8465   -8.4240 #+
BOND        98
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     3   6 1
            6     7   8 1
            7     5   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    4  19 2
            19   20  21 1
            20    7  21 1
            21    6  22 1
            22    7  23 1
            23   20  24 1
            24   20  25 1
            25   23  26 2
            26   22  27 1
            27   27  28 1
            28   27  29 1
            29    5  30 2
            30    1  31 1
            31    9  32 2
            32   10  33 1
            33   14  34 2
            34   15  35 1
            35   35  36 1
            36   35  37 1
            37   17  38 2
            38   18  39 1
            39   39  40 1
            40   23  41 1
            41   40  42 1
            42   41  42 1
            43   42  43 1
            44   18  44 1
            45   44  45 1
            46   45  46 1
            47   31  47 1
            48   47  48 1
            49   33  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   49  58 2
            59   50  59 1
            60   52  60 2
            61   53  61 1
            62   61  62 1
            63   61  63 1
            64   55  64 2
            65   56  65 1
            66   59  66 1
            67   66  67 1
            68   67  68 1
            69   65  69 1
            70   69  70 1
            71   70  71 1
            72   40  72 2
            73   57  73 1
            74   48  74 1
            75   74  75 1
            76   75  76 1
            77   75  77 2
            78   75  78 2
            79   71  79 1
            80   79  80 1
            81   79  81 2
            82   79  82 2
            83   68  83 1
            84   83  84 1
            85   83  85 2
            86   83  86 2
            87   43  87 1
            88   87  88 1
            89   88  89 1
            90   89  90 1
            91   90  91 2
            92   90  92 1
            93   90  93 2
            94   46  94 1
            95   94  95 1
            96   95  96 1
            97   95  97 2
            98   95  98 2
///
ENTRY       D02050                      Drug
NAME        Potassium phosphate, monobasic (JAN/NF)
FORMULA     H2PO4. K
EXACT_MASS  135.9328
MOL_WEIGHT  136.0855
REMARK      Product (mixture): D08742<JP>
EFFICACY    Pharmaceutic aid (buffering agent)
COMMENT     Conponent of Soldem (TN)
DBLINKS     CAS: 7778-77-0
            PubChem: 7849112
            LigandBox: D02050
            NIKKAJI: J43.942H
ATOM        6
            1   P1b P    22.2600  -18.2700
            2   O1c O    22.2600  -16.8700
            3   O1c O    22.2600  -19.6700
            4   O1c O    23.7066  -18.2700 #-
            5   O1c O    20.9066  -18.2700
            6   Z   K    25.2933  -18.3167 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D02051                      Drug
NAME        Potassium nitrate (JAN/USP);
            Sensodyne (TN)
FORMULA     NO3. K
EXACT_MASS  100.9515
MOL_WEIGHT  101.1032
REMARK      Same as: C13557
EFFICACY    Protectant (teeth)
DBLINKS     CAS: 7757-79-1
            PubChem: 7849113
            ChEBI: 63043
            LigandBox: D02051
            NIKKAJI: J3.754K
ATOM        5
            1   O3a O    23.9163  -17.2437
            2   N2b N    23.9163  -18.6431 #+
            3   O3a O    22.7034  -19.3429 #-
            4   O3a O    25.1291  -19.3429 #-
            5   Z   K    21.0232  -19.3899 #+
BOND        3
            1     1   2 2
            2     2   3 1
            3     2   4 1
///
ENTRY       D02052                      Drug
NAME        Barium sulfate (JP18/USP);
            Baricon (TN)
FORMULA     Ba. SO4
EXACT_MASS  233.857
MOL_WEIGHT  233.3896
REMARK      Therapeutic category: 7212
            Product: D02052<JP/US>
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 7727-43-7
            PubChem: 7849114
            ChEBI: 133326
            LigandBox: D02052
            NIKKAJI: J2.268C
ATOM        6
            1   S4a S    20.4167  -17.3367
            2   O1d O    20.4167  -15.9367
            3   O1d O    20.4167  -18.7367
            4   O1d O    21.8167  -17.3367 #-
            5   O1d O    19.0167  -17.3367 #-
            6   Z   Ba   23.4033  -17.2900 #2+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       D02053                      Drug
NAME        Potassium permanganate (JP18/USP);
            Potassium permanganate (TN)
FORMULA     MnO4. K
EXACT_MASS  157.8814
MOL_WEIGHT  158.0339
REMARK      Therapeutic category: 2614
            ATC code: D08AX06 V03AB18
            Product: D02053<JP>
EFFICACY    Disinfectant (topical)
DBLINKS     CAS: 7722-64-7
            PubChem: 7849115
            NIKKAJI: J43.962B
ATOM        6
            1   Z   Mn   22.2367  -18.2700
            2   O0  O    22.2367  -16.8700
            3   O0  O    20.8367  -18.2700
            4   O0  O    22.2367  -19.6700
            5   O1a O    24.0567  -18.2700 #-
            6   Z   K    25.6433  -18.3167 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 2
            4     1   5 1
///
ENTRY       D02054                      Drug
NAME        Sodium pyrosulfite (JP18);
            Sodium metabisulfite (NF)
FORMULA     S2O5. 2Na
EXACT_MASS  189.8983
MOL_WEIGHT  190.1065
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 7681-57-4
            PubChem: 7849116
            ChEBI: 114786
            LigandBox: D02054
            NIKKAJI: J44.049C
ATOM        9
            1   O1d O    25.0324  -18.1250 #-
            2   S4a S    26.5243  -17.4253
            3   S4a S    27.7361  -18.1250
            4   O1d O    28.9488  -17.4238 #-
            5   O1d O    27.7421  -19.5288
            6   O1d O    25.3157  -16.7291
            7   O1d O    27.7401  -16.7275
            8   Z   Na   22.7247  -18.0804 #+
            9   Z   Na   30.4461  -17.2873 #+
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     2   6 2
            6     2   7 2
///
ENTRY       D02055                      Drug
NAME        Sodium bromide (JP18);
            Sodium bromide (TN)
FORMULA     Br. Na
EXACT_MASS  101.9081
MOL_WEIGHT  102.8938
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
REMARK      Therapeutic category: 1126 1139
            Product: D02055<JP>
EFFICACY    Anticonvulsant, Sedative-hypnotic
COMMENT     Bromides
INTERACTION  
DBLINKS     CAS: 7647-15-6
            PubChem: 7849117
            NIKKAJI: J44.028K
ATOM        2
            1   Z   Na   30.6367  -17.1267 #+
            2   X   Br   33.5300  -17.1267 #-
BOND        0
///
ENTRY       D02056                      Drug
NAME        Sodium chloride (JP18/USP);
            Adsorbanac (TN)
FORMULA     Cl. Na
EXACT_MASS  57.9586
MOL_WEIGHT  58.4428
REMARK      Same as: C13563
            Therapeutic category: 2699 3229 3311 3319 7190
            ATC code: A12CA01 B05CB01 B05XA03
            Product: D02056<JP/US>
            Product (mixture): D04109<JP> D04113<JP> D04114<JP> D04408<JP> D04424<JP> D04981<JP> D05329<JP/US> D05352<JP> D07703<JP> D08810<JP> D08814<JP> D08816<JP> D11174<JP> D11552<US>
EFFICACY    Pharmaceutic aid (tonicity agent), Replenisher (electrolyte), Supplement (sodium chloride)
DBLINKS     CAS: 7647-14-5
            PubChem: 7849118
            ChEBI: 26710
            NIKKAJI: J44.029I
ATOM        2
            1   Z   Na   25.6200  -18.1067 #+
            2   X   Cl   28.5133  -18.1067 #-
BOND        0
///
ENTRY       D02057                      Drug
NAME        Hydrochloric acid (JP18/USP)
FORMULA     HCl
EXACT_MASS  35.9767
MOL_WEIGHT  36.4609
REMARK      Same as: C01327
            Therapeutic category: 7190
            ATC code: A09AB03 B05XA13
            Chemical structure group: DG00110
            Product (DG00110): D02057<JP> D04390<JP>
EFFICACY    Pharmaceutic aid (acidifying agent)
DBLINKS     CAS: 7647-01-0
            PubChem: 7849119
            ChEBI: 17883
            NIKKAJI: J3.745A
ATOM        1
            1   X   Cl   23.6133  -16.1000
BOND        0
///
ENTRY       D02058                      Drug
NAME        Zinc chloride (JP18/USP);
            Zinc chloride (TN)
FORMULA     ZnCl2
EXACT_MASS  133.8669
MOL_WEIGHT  136.315
REMARK      ATC code: B05XA12
            Product: D02058<US>
EFFICACY    Astringent, Dentin desensitizer
DBLINKS     CAS: 7646-85-7
            PubChem: 7849120
            ChEBI: 49976
            NIKKAJI: J3.744C
ATOM        3
            1   Z   Zn   24.8267  -18.7133
            2   X   Cl   26.5767  -18.7133
            3   X   Cl   23.4267  -18.7133
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D02059                      Drug
NAME        Sodium bisulfite (JP18);
            Sodium bisulfite (TN)
FORMULA     HSO3. Na
EXACT_MASS  103.9544
MOL_WEIGHT  104.0609
EFFICACY    Pharmaceutic aid (stabilizing)
DBLINKS     CAS: 7631-90-5
            PubChem: 7849121
            LigandBox: D02059
            NIKKAJI: J134.329G
ATOM        5
            1   S4a S    28.0233  -18.8533
            2   O1d O    28.0233  -17.4533
            3   O1d O    29.4233  -18.8533
            4   O1d O    26.6233  -18.8533 #-
            5   Z   Na   24.4533  -18.7600 #+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       D02060                      Drug
NAME        Potassium chloride (JP18/USP);
            K-dur (TN);
            KCL (TN);
            Kaon-Cl (TN);
            Klor-con (TN);
            Klotrix (TN)
FORMULA     K. Cl
EXACT_MASS  73.9326
MOL_WEIGHT  74.5513
CLASS       Gastrointestinal agent
             DG02017  Potassium
REMARK      Therapeutic category: 3229 3319
            ATC code: A12BA01 B05XA01
            Product: D02060<JP/US>
            Product (mixture): D04109<JP> D04113<JP> D04424<JP> D04981<JP> D05329<JP/US> D07703<JP> D08814<JP> D08816<JP> D11174<JP> D11552<US>
EFFICACY    Supplement (potassium), Replenisher (electrolyte)
  DISEASE   Hypokalemic familial periodic paralysis [DS:H00746]
INTERACTION  
DBLINKS     CAS: 7447-40-7
            PubChem: 7849122
            ChEBI: 32588
            NIKKAJI: J3.740K
ATOM        2
            1   Z   K    21.8400  -16.1467 #+
            2   X   Cl   24.7333  -16.1467 #-
BOND        0
///
ENTRY       D02061                      Drug
NAME        Cyclopenthiazide (JAN/USAN/INN);
            Navidrex (TN)
FORMULA     C13H18ClN3O4S2
EXACT_MASS  379.0427
MOL_WEIGHT  379.8827
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      ATC code: C03AA07
EFFICACY    Antihypertensive, Diuretic
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 742-20-1
            PubChem: 7849123
            LigandBox: D02061
            NIKKAJI: J3.318I
ATOM        23
            1   C8y C    25.6077  -16.2456
            2   C8y C    25.6077  -14.8403
            3   C8x C    26.8257  -16.9483
            4   N1x N    24.3898  -16.9483
            5   C8x C    26.8257  -14.1377
            6   S2x S    24.3898  -14.1377
            7   C8y C    28.0436  -16.2456
            8   C1y C    23.1719  -16.2456
            9   C8y C    28.0436  -14.8403
            10  N1x N    23.1719  -14.8872
            11  O3c O    23.1719  -13.4350
            12  O3c O    25.5609  -13.4350
            13  C1b C    21.9539  -16.9483
            14  S4a S    29.2615  -14.1377
            15  C1y C    20.7361  -16.2456
            16  N1a N    30.4326  -13.4350
            17  O3c O    30.2921  -15.0746
            18  O3c O    28.2309  -13.1540
            19  X   Cl   29.2601  -16.9484
            20  C1x C    20.7361  -14.8456
            21  C1x C    19.4046  -14.4129
            22  C1x C    18.5817  -15.5456
            23  C1x C    19.4046  -16.6782
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    7   9 1
            19    8  10 1
            20    7  19 1
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   15  23 1
///
ENTRY       D02062                      Drug
NAME        Chromomycin A3 (JAN)
FORMULA     C57H82O26
EXACT_MASS  1182.5094
MOL_WEIGHT  1183.2454
SOURCE      Streptomyces griseus [TAX:1911]
REMARK      Same as: C13569
EFFICACY    Antibiotic, Antineoplastic
DBLINKS     CAS: 7059-24-7
            PubChem: 7849124
            ChEBI: 34638
            LigandBox: D02062
            NIKKAJI: J92.365F
ATOM        83
            1   C1y C     9.7048  -11.2930
            2   C1y C     9.7048   -9.9394
            3   O2x O    10.9184   -9.2393
            4   C1y C    12.0853   -9.9394
            5   C1x C    12.0853  -11.2930
            6   C1y C    10.9184  -11.9932
            7   O2a O    13.2989   -9.2393
            8   C1a C     8.5379   -9.2393
            9   O2a O     8.5379  -11.9932
            10  O1a O    10.9184  -13.3468
            11  C1y C    12.0853   -7.1855
            12  C1y C    12.0853   -5.8319
            13  O2x O    13.2522   -5.1318
            14  C1y C    14.4658   -5.8319
            15  C1x C    14.4658   -7.1855
            16  C1y C    13.2522   -7.8857
            17  O2a O    15.6327   -5.1318
            18  C1a C    10.9184   -5.1318
            19  O7a O    10.9184   -7.8857
            20  C1y C    15.5394  -20.9083
            21  C1y C    15.5394  -19.5081
            22  O2x O    16.7063  -18.8546
            23  C1y C    17.9199  -19.5081
            24  C1x C    17.9199  -20.9083
            25  C1z C    16.7063  -21.5618
            26  O2a O    19.0868  -18.8546
            27  C1a C    14.3725  -18.8546
            28  O7a O    14.3725  -21.6085
            29  O1a O    17.6865  -22.5420
            30  C1a C    15.7728  -22.5420
            31  C1y C    17.9199  -16.8008
            32  C1y C    17.9199  -15.4005
            33  O2x O    19.0868  -14.7471
            34  C1y C    20.3004  -15.4005
            35  C1x C    20.3004  -16.8008
            36  C1y C    19.0868  -17.4543
            37  O2a O    21.4673  -14.7471
            38  C1a C    16.7063  -14.7471
            39  O1a O    16.7063  -17.5010
            40  C1y C    20.3004  -12.6933
            41  C1y C    20.3004  -11.2930
            42  O2x O    21.4673  -10.6396
            43  C1y C    22.6809  -11.2930
            44  C1x C    22.6809  -12.6933
            45  C1y C    21.4673  -13.3468
            46  O2a O    23.8944  -10.6396
            47  C1a C    19.0868  -10.6396
            48  O1a O    19.0868  -13.3468
            49  C1x C    22.6809   -5.1318
            50  C8y C    16.8463   -5.7852
            51  C8x C    18.0132   -5.1318
            52  C8y C    19.1801   -5.7852
            53  C8x C    20.3470   -5.1318
            54  C8y C    21.5140   -5.7852
            55  C8y C    16.8463   -7.3722
            56  C1y C    23.8944   -5.8319
            57  C1c C    25.0615   -5.1318
            58  C5a C    26.2284   -5.8319
            59  C8y C    18.0132   -8.0257
            60  C8y C    19.1801   -7.3722
            61  C8y C    20.3470   -8.0724
            62  C8y C    21.5140   -7.3722
            63  C5x C    22.6809   -8.0724
            64  C1y C    23.8944   -7.3722
            65  O1a O    18.0132   -9.3793
            66  O1a O    20.3470   -9.4260
            67  O5x O    22.6809   -9.4260
            68  O2a O    25.0148   -3.7781
            69  C1a C    26.2284   -3.0780
            70  C1a C    15.6327   -8.0257
            71  C1c C    27.3953   -5.1318
            72  O5a O    26.2284   -7.1855
            73  C1c C    28.6089   -5.8319
            74  C1a C    29.7758   -5.1318
            75  O1a O    28.6089   -7.1855
            76  O1a O    27.3953   -3.7781
            77  C7a C     9.7048   -7.1855
            78  O6a O     9.7048   -5.7852
            79  C1a C     8.4913   -7.8857
            80  C1a C     7.3244  -11.2930
            81  C7a C    13.1589  -20.9083
            82  C1a C    11.9453  -21.6085
            83  O6a O    13.1589  -19.5081
BOND        90
            1    32  38 1 #Up
            2    11  19 1 #Up
            3    31  39 1 #Down
            4    36  26 1 #Up
            5    16   7 1 #Up
            6     3   4 1
            7     6  10 1 #Up
            8     4   5 1
            9     5   6 1
            10    6   1 1
            11   40  41 1
            12   41  42 1
            13   42  43 1
            14   43  44 1
            15   44  45 1
            16   45  40 1
            17   43  46 1 #Up
            18   20  21 1
            19   41  47 1 #Up
            20   21  22 1
            21   40  48 1 #Down
            22   45  37 1 #Up
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   50  51 1
            27   25  20 1
            28   51  52 2
            29    4   7 1 #Down
            30   52  53 1
            31   23  26 1 #Up
            32   53  54 2
            33   54  49 1
            34    1   2 1
            35   50  55 2
            36   21  27 1 #Down
            37   49  56 1
            38   11  12 1
            39   56  57 1
            40   20  28 1 #Up
            41   57  58 1
            42   12  13 1
            43   55  59 1
            44   25  29 1 #Down
            45   59  60 2
            46   13  14 1
            47   60  61 1
            48   25  30 1 #Up
            49   61  62 2
            50   14  15 1
            51   62  63 1
            52   15  16 1
            53   63  64 1
            54   16  11 1
            55   59  65 1
            56    2   8 1 #Up
            57   61  66 1
            58   14  17 1 #Up
            59   63  67 2
            60   50  17 1
            61   52  60 1
            62   54  62 1
            63   56  64 1
            64    2   3 1
            65   64  46 1 #Down
            66   31  32 1
            67   57  68 1 #Down
            68   32  33 1
            69   68  69 1
            70   33  34 1
            71   55  70 1
            72   34  35 1
            73   58  71 1
            74   35  36 1
            75   58  72 2
            76   36  31 1
            77   71  73 1
            78   12  18 1 #Up
            79   73  74 1
            80   34  37 1 #Up
            81   73  75 1 #Up
            82    1   9 1 #Up
            83   71  76 1 #Up
            84   19  77 1
            85   77  78 2
            86   77  79 1
            87    9  80 1
            88   28  81 1
            89   81  82 1
            90   81  83 2
///
ENTRY       D02063                      Drug
NAME        Peplomycin sulfate (JP18/USAN);
            Pepleo (TN)
FORMULA     C61H88N18O21S2. H2SO4
EXACT_MASS  1570.5487
MOL_WEIGHT  1571.6679
REMARK      Therapeutic category: 4234
            Chemical structure group: DG01422
            Product (DG01422): D02063<JP>
EFFICACY    Antineoplastic
COMMENT     DNA synthesis inhibitor
INTERACTION  
DBLINKS     CAS: 70384-29-1
            PubChem: 7849125
            LigandBox: D02063
            NIKKAJI: J290.744E
ATOM        107
            1   S4a S    23.6830  -23.4445
            2   O1d O    23.6830  -22.0497
            3   O1d O    23.6830  -24.8393
            4   O1d O    25.0778  -23.4445
            5   O1d O    22.2882  -23.4445
            6   C1c C    20.8229  -13.2042
            7   C5a C    22.0118  -12.5049
            8   N1b N    23.2004  -13.2042
            9   C1c C    20.8229  -14.6025
            10  O1a O    19.6343  -15.3018
            11  C1a C    22.0118  -15.3018
            12  O5a O    22.0118  -11.1063
            13  C1b C    24.3890  -12.5049
            14  C1c C    12.5724  -15.8612
            15  C5a C    13.7609  -15.1620
            16  N1b N    14.8795  -15.8612
            17  O5a O    13.7609  -13.7636
            18  C1c C    16.0682  -15.1620
            19  C1c C    16.0682  -13.2042
            20  C1c C    17.2571  -12.5049
            21  O1a O    14.8795  -12.5049
            22  C5a C    18.4457  -13.2042
            23  N1b N    19.6343  -12.5049
            24  O5a O    18.4457  -14.6025
            25  C1a C    17.2571  -11.1063
            26  C1a C    17.2571  -15.8612
            27  N5x N     7.7476  -11.6657
            28  C8y C     7.7476  -13.0643
            29  C8y C     8.9364  -13.7636
            30  C8y C    10.1950  -13.0643
            31  N5x N    10.1950  -11.6657
            32  C8y C     8.9364  -10.9665
            33  C1c C     8.9364   -9.5682
            34  N1a N     6.5589  -13.7636
            35  C5a C    11.3836  -13.7636
            36  N1b N    10.1250   -8.8688
            37  C1b C    11.3136   -9.5682
            38  C1c C    12.5023   -8.8688
            39  C5a C    13.6910   -9.5682
            40  N1a N    12.5023   -7.4704
            41  N1a N    14.8795   -8.8688
            42  O5a O    13.6910  -10.9665
            43  O5a O    12.5724  -13.0643
            44  N1b N    11.3836  -15.1620
            45  C1a C     8.9364  -15.1620
            46  C1b C     7.7476   -8.8688
            47  C5a C     6.5589   -9.5682
            48  N1a N     5.3703   -8.8688
            49  O5a O     6.5589  -10.9665
            50  C1b C    25.5777  -13.2042
            51  C8y C    25.5777  -14.6025
            52  S2x S    24.4590  -15.4416
            53  C8x C    24.8784  -16.7702
            54  C8y C    26.3469  -16.7702
            55  N5x N    26.7665  -15.4416
            56  C1c C    12.5724  -17.2597
            57  O2a O    11.3836  -17.9588
            58  C1y C    10.1250  -17.3297
            59  O2x O     8.9364  -16.6303
            60  C1y C     7.6778  -17.3297
            61  C1y C     7.6778  -18.7281
            62  C1y C     8.9364  -19.4272
            63  C1y C    10.1250  -18.7281
            64  C1b C     6.4891  -16.6303
            65  O1a O     5.3005  -17.3297
            66  O1a O     6.4891  -19.4272
            67  O1a O     8.9364  -20.7557
            68  O2a O    11.3136  -19.4272
            69  C1y C    11.3136  -20.7557
            70  O2x O    10.1250  -21.4550
            71  C1y C    10.1250  -22.8535
            72  C1y C    11.3136  -23.5525
            73  C1y C    12.5724  -22.8535
            74  C1y C    12.5724  -21.4550
            75  C1b C     8.9364  -23.5525
            76  O1a O    11.3136  -24.9508
            77  O7a O    13.9706  -23.5525
            78  O1a O    13.7609  -20.7557
            79  C8y C    13.7609  -17.9588
            80  N4x N    13.7609  -19.3572
            81  C8x C    15.0196  -19.7767
            82  N5x N    15.8586  -18.6580
            83  C8x C    15.0196  -17.5394
            84  S2x S    26.2216  -19.1123
            85  C8y C    27.0462  -17.9811
            86  C8x C    27.0434  -20.2438
            87  C8y C    28.3735  -19.8118
            88  N5x N    28.3737  -18.4135
            89  C5a C    29.5843  -20.5115
            90  N1b N    30.7957  -19.8123
            91  O5a O    29.5845  -21.9442
            92  C7a C    15.3971  -22.8633
            93  N1a N    16.5774  -23.5575
            94  O6a O    15.4090  -21.4556
            95  O1a O     7.7196  -22.8633
            96  C1b C    30.7960  -18.4144
            97  C1b C    32.0174  -17.7095
            98  C1b C    32.0174  -16.3093
            99  N1b N    30.7923  -15.6018
            100 C1c C    30.7923  -14.2014
            101 C8y C    29.5963  -13.5112
            102 C1a C    32.0075  -13.4997
            103 C8x C    29.5961  -12.1104
            104 C8x C    28.3836  -11.4105
            105 C8x C    27.1713  -12.1106
            106 C8x C    27.1714  -13.5114
            107 C8x C    28.3839  -14.2113
BOND        112
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     6   9 1
            8     9  10 1 #Up
            9     9  11 1
            10    7  12 2
            11    8  13 1
            12   14  15 1
            13   15  16 1
            14   15  17 2
            15   16  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Up
            19   20  22 1
            20   22  23 1
            21   22  24 2
            22   20  25 1 #Down
            23   18  26 1 #Up
            24   27  28 2
            25   28  29 1
            26   29  30 2
            27   30  31 1
            28   31  32 2
            29   27  32 1
            30   32  33 1
            31   28  34 1
            32   30  35 1
            33   33  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   38  40 1 #Down
            38   39  41 1
            39   39  42 2
            40   35  43 2
            41   35  44 1
            42   29  45 1
            43   46  47 1
            44   33  46 1 #Down
            45   47  48 1
            46   47  49 2
            47   14  44 1 #Down
            48    6  23 1 #Down
            49   13  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55   51  55 2
            56   14  56 1
            57   58  57 1 #Up
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   58  63 1
            64   60  64 1 #Down
            65   64  65 1
            66   61  66 1 #Down
            67   62  67 1 #Up
            68   63  68 1 #Up
            69   69  68 1 #Down
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   69  74 1
            76   71  75 1 #Up
            77   72  76 1 #Down
            78   73  77 1 #Up
            79   74  78 1 #Up
            80   56  79 1
            81   79  80 1
            82   80  81 1
            83   81  82 2
            84   82  83 1
            85   79  83 2
            86   56  57 1 #Down
            87   84  85 1
            88   54  85 1
            89   84  86 1
            90   86  87 2
            91   87  88 1
            92   85  88 2
            93   87  89 1
            94   89  90 1
            95   89  91 2
            96   77  92 1
            97   92  93 1
            98   92  94 2
            99   75  95 1
            100  90  96 1
            101  96  97 1
            102  97  98 1
            103  98  99 1
            104 100  99 1 #Down
            105 100 101 1
            106 100 102 1
            107 101 103 2
            108 103 104 1
            109 104 105 2
            110 105 106 1
            111 106 107 2
            112 101 107 1
///
ENTRY       D02064                      Drug
NAME        Pridinol mesilate (JAN);
            Pridinol methanesulfonate;
            Konlax (TN)
FORMULA     C20H25NO. CH4SO3
EXACT_MASS  391.1817
MOL_WEIGHT  391.5243
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Therapeutic category: 1229
            ATC code: M03BX03
            Chemical structure group: DG00774
            Product (DG00774): D02064<JP>
EFFICACY    Antispasmodic, Muscle relaxant, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 6856-31-1
            PubChem: 7849126
            LigandBox: D02064
            NIKKAJI: J268.742I
ATOM        27
            1   S4a S    37.2620  -17.1489
            2   O1d O    37.2620  -15.7490
            3   O1d O    37.2620  -18.5488
            4   C1a C    35.8621  -17.1489
            5   O1d O    38.6619  -17.1489
            6   C8x C    27.2300  -19.9500
            7   C8x C    27.2300  -21.3500
            8   C8x C    28.4424  -22.0500
            9   C8x C    29.6549  -21.3500
            10  C8y C    29.6549  -19.9500
            11  C8x C    28.4424  -19.2500
            12  C8x C    32.0797  -21.3500
            13  C8y C    32.0797  -19.9500
            14  C1d C    30.8673  -19.2500
            15  C8x C    33.2922  -22.0500
            16  C8x C    34.5046  -21.3500
            17  C8x C    34.5046  -19.9500
            18  C8x C    33.2922  -19.2500
            19  C1b C    30.8673  -17.8500
            20  C1b C    32.0818  -17.1488
            21  O1a O    29.6549  -18.5500
            22  N1y N    32.0818  -15.7502
            23  C1x C    33.2779  -15.0595
            24  C1x C    33.2778  -13.6595
            25  C1x C    32.0653  -12.9596
            26  C1x C    30.8692  -13.6503
            27  C1x C    30.8693  -15.0503
BOND        28
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   19  20 1
            21   14  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  27 1
///
ENTRY       D02065            Mixture   Drug
NAME        Ampicillin sodium and sulbactam sodium (JP18);
            Unasyn-S (TN)
  ABBR      SAM
COMPONENT   Ampicillin sodium [DR:D02119], Sulbactam sodium [DR:D02223]
REMARK      Therapeutic category: 6139
            ATC code: J01CA51 J01CR01 J01RA01
            Product: D02065<JP/US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 7849127
            LigandBox: D02065
///
ENTRY       D02066                      Drug
NAME        Isoproterenol sulfate (USP);
            Isoprenaline sulfate (JAN);
            Luf-Iso (TN);
            Medihaler-Iso (TN)
FORMULA     (C11H17NO3)2. H2SO4. 2H2O
EXACT_MASS  556.2302
MOL_WEIGHT  556.6242
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
REMARK      ATC code: C01CA02 R03AB02 R03CB01
            Chemical structure group: DG00211
            Product (DG00211): D01390<JP/US> D02150<JP>
EFFICACY    Bronchodilator, beta-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
            Component of Stmerin-D (TN)
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312]
INTERACTION  
DBLINKS     CAS: 6700-39-6
            PubChem: 7849128
            LigandBox: D02066
ATOM        37
            1   S4a S    30.7719  -15.7400
            2   O1d O    30.8348  -14.3399
            3   O1d O    30.8348  -17.1400
            4   O1d O    32.1719  -15.7400
            5   O1d O    29.3719  -15.7400
            6   O0  O    36.8252  -15.6939
            7   C8y C    18.4800  -16.2400
            8   C8x C    17.2900  -15.4700
            9   C8x C    18.4800  -17.6400
            10  C8y C    16.1000  -16.1700
            11  C8x C    17.2200  -18.2700
            12  C8y C    16.1000  -17.5000
            13  O1a O    14.9100  -15.4000
            14  O1a O    14.9100  -18.2000
            15  C1c C    19.7400  -15.5400
            16  C1b C    20.9300  -16.2400
            17  N1b N    22.1200  -15.5400
            18  C1c C    23.3800  -16.2400
            19  C1a C    24.5700  -15.5400
            20  O1a O    19.7400  -14.1400
            21  C1a C    23.3800  -17.6400
            22  O0  O    36.8252  -15.6939
            23  C8y C    18.4800  -16.2400
            24  C8x C    17.2900  -15.4700
            25  C8y C    16.1000  -16.1700
            26  C8y C    16.1000  -17.5000
            27  O1a O    14.9100  -18.2000
            28  C8x C    17.2200  -18.2700
            29  C8x C    18.4800  -17.6400
            30  O1a O    14.9100  -15.4000
            31  C1c C    19.7400  -15.5400
            32  C1b C    20.9300  -16.2400
            33  N1b N    22.1200  -15.5400
            34  C1c C    23.3800  -16.2400
            35  C1a C    24.5700  -15.5400
            36  C1a C    23.3800  -17.6400
            37  O1a O    19.7400  -14.1400
BOND        34
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     7   8 1
            6     7   9 2
            7     8  10 2
            8     9  11 1
            9    10  12 1
            10   10  13 1
            11   12  14 1
            12   11  12 2
            13    7  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   15  20 1
            19   18  21 1
            20   23  24 1
            21   23  29 2
            22   24  25 2
            23   29  28 1
            24   25  26 1
            25   25  30 1
            26   26  27 1
            27   28  26 2
            28   23  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   31  37 1
            34   34  36 1
BRACKET     1    35.0000  -16.3800   35.0000  -14.8400
            1    37.2400  -14.8400   37.2400  -16.3800
            1  2
  ORIGINAL  1    6
  REPEAT    1   22
            2    13.6500  -19.4600   13.6500  -12.1800
            2    26.3200  -12.1800   26.3200  -19.4600
            2  2
  ORIGINAL  2    7   8  10  12  14  11   9  13  15  16  17  18  19  21  20
  REPEAT    2   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
///
ENTRY       D02067                      Drug
NAME        Diphenylimidazole (JAN)
FORMULA     C15H12N2
EXACT_MASS  220.1
MOL_WEIGHT  220.2692
EFFICACY    Antipruritic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 668-94-0
            PubChem: 7849129
            LigandBox: D02067
            NIKKAJI: J41.177I
ATOM        17
            1   C8x C    27.2173  -12.5697
            2   C8x C    27.2173  -13.9722
            3   C8x C    28.4328  -14.6735
            4   C8y C    29.6482  -13.9722
            5   C8x C    29.6482  -12.5697
            6   C8x C    28.4328  -11.8685
            7   C8y C    30.8638  -14.6735
            8   C8x C    33.0142  -15.3747
            9   N5x N    32.1727  -14.2527
            10  C8y C    30.8638  -16.0760
            11  N4x N    32.1727  -16.4967
            12  C8x C    27.2173  -16.7772
            13  C8x C    27.2173  -18.1797
            14  C8x C    28.4328  -18.8810
            15  C8x C    29.6482  -18.1797
            16  C8y C    29.6482  -16.7772
            17  C8x C    28.4328  -16.0760
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9   7 1
            10    7  10 2
            11   10  11 1
            12    8  11 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16  10 1
///
ENTRY       D02068                      Drug
NAME        Tacrine hydrochloride (USP);
            Cognex (TN)
FORMULA     C13H14N2. HCl
EXACT_MASS  234.0924
MOL_WEIGHT  234.7246
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: N06DA01
            Chemical structure group: DG00982
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
COMMENT     Acridine derivative
            Cognition adjuvant, Dementia symptoms treatment adjunct
TARGET      ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 1684-40-8
            PubChem: 7849130
            LigandBox: D02068
            NIKKAJI: J237.894I
ATOM        16
            1   C8y C    30.8048  -18.5255
            2   C8y C    30.8048  -17.1322
            3   N5x N    32.0124  -19.2221
            4   C8x C    29.5974  -19.2221
            5   C8y C    32.0124  -16.4356
            6   C8x C    29.5974  -16.4356
            7   C8y C    33.2199  -18.5255
            8   C8x C    28.3897  -18.5255
            9   C8y C    33.2199  -17.1322
            10  N1a N    32.0124  -15.0887
            11  C8x C    28.3897  -17.1322
            12  C1x C    34.4275  -19.2221
            13  C1x C    34.4275  -16.3892
            14  C1x C    35.6814  -18.5255
            15  C1x C    35.6816  -17.0858
            16  X   Cl   38.3993  -17.5338
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    7   9 1
            16    8  11 1
            17   14  15 1
///
ENTRY       D02069                      Drug
NAME        Atropine sulfate (JP18/USP);
            Isopto Atropine (TN)
FORMULA     (C17H23NO3)2. H2SO4. H2O
EXACT_MASS  694.3135
MOL_WEIGHT  694.8326
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 1242 1311 1318
            ATC code: A03BA01 S01FA01
            Chemical structure group: DG00052
            Product (DG00052): D00113<US> D02069<JP/US>
            Product (mixture): D00301<US> D02128<US> D09186<JP>
EFFICACY    Antispasmodic, Mydriatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 5908-99-6
            PubChem: 7849131
            LigandBox: D02069
ATOM        48
            1   S4a S    30.5665  -18.3867
            2   O1d O    30.5665  -16.9867
            3   O1d O    30.5665  -19.7867
            4   O1d O    31.9665  -18.3867
            5   O1d O    29.1666  -18.3867
            6   O0  O    36.2599  -18.3400
            7   C1x C    15.7738  -18.5308
            8   C1x C    16.1019  -17.3591
            9   C1y C    16.9455  -18.2496
            10  C1y C    17.2736  -17.0779
            11  N1y N    16.0082  -15.7656
            12  C1x C    18.8202  -18.2496
            13  C1x C    18.5390  -17.0779
            14  C1y C    19.8513  -18.8120
            15  O7a O    20.9293  -19.7025
            16  C7a C    22.1479  -19.7025
            17  C1c C    22.7572  -18.6245
            18  O6a O    22.7572  -20.8273
            19  C8y C    23.9758  -18.6245
            20  C1b C    22.1479  -17.5934
            21  O1a O    22.7572  -16.5155
            22  C8x C    24.6820  -19.8482
            23  C8x C    26.0820  -19.8485
            24  C8x C    26.7822  -18.6362
            25  C8x C    26.0761  -17.4125
            26  C8x C    24.6761  -17.4122
            27  C1a C    15.2591  -14.5814
            28  C1x C    15.7738  -18.5308
            29  C1x C    16.1019  -17.3591
            30  C1y C    17.2736  -17.0779
            31  C1x C    18.5390  -17.0779
            32  C1y C    19.8513  -18.8120
            33  C1x C    18.8202  -18.2496
            34  C1y C    16.9455  -18.2496
            35  N1y N    16.0082  -15.7656
            36  C1a C    15.2591  -14.5814
            37  O7a O    20.9293  -19.7025
            38  C7a C    22.1479  -19.7025
            39  C1c C    22.7572  -18.6245
            40  C8y C    23.9758  -18.6245
            41  C8x C    24.6820  -19.8482
            42  C8x C    26.0820  -19.8485
            43  C8x C    26.7822  -18.6362
            44  C8x C    26.0761  -17.4125
            45  C8x C    24.6761  -17.4122
            46  C1b C    22.1479  -17.5934
            47  O1a O    22.7572  -16.5155
            48  O6a O    22.7572  -20.8273
BOND        50
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     7   9 1
            7     8  10 1
            8     9  11 1
            9     9  12 1
            10   10  13 1
            11   12  14 1
            12   14  15 1 #Down
            13   15  16 1
            14   16  17 1
            15   16  18 2
            16   17  19 1
            17   17  20 1
            18   20  21 1
            19   10  11 1
            20   13  14 1
            21   19  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   19  26 1
            27   11  27 1
            28   28  29 1
            29   28  34 1
            30   29  30 1
            31   34  35 1
            32   34  33 1
            33   30  31 1
            34   33  32 1
            35   32  37 1 #Down
            36   37  38 1
            37   38  39 1
            38   38  48 2
            39   39  40 1
            40   39  46 1
            41   46  47 1
            42   30  35 1
            43   31  32 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   40  45 1
            50   35  36 1
BRACKET     1    13.2300  -21.3500   13.2300  -13.7200
            1    27.0900  -13.7200   27.0900  -21.3500
            1  2
  ORIGINAL  1    7   8  10  13  14  12   9  11  29  22  15  16  17  19  24  25
            1   26  27  28  20  21  18  23
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52
///
ENTRY       D02070                      Drug
NAME        Homatropine methylbromide (USP);
            Equipin (TN)
FORMULA     C17H24NO3. Br
EXACT_MASS  369.094
MOL_WEIGHT  370.2814
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BB06 S01FA05
            Chemical structure group: DG01142
            Product (mixture): D11076<US>
EFFICACY    Mydriatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 80-49-9
            PubChem: 7849132
            ChEBI: 50373
            LigandBox: D02070
            NIKKAJI: J349.637F
ATOM        22
            1   C1x C    26.2738  -16.4308
            2   C1x C    26.6019  -15.2591
            3   C1y C    27.4455  -16.1496
            4   C1y C    27.7736  -14.9779
            5   N2y N    26.5082  -13.6656 #+
            6   C1x C    29.3202  -16.1496
            7   C1x C    29.0390  -14.9779
            8   C1y C    30.3513  -16.7120
            9   O7a O    31.4293  -17.6025
            10  C7a C    32.6479  -17.6025
            11  C1c C    33.2572  -16.5245
            12  O6a O    33.2572  -18.7273
            13  C8y C    34.4758  -16.5245
            14  O1a O    32.6479  -15.4934
            15  C8x C    35.1820  -17.7482
            16  C8x C    36.5820  -17.7485
            17  C8x C    37.2822  -16.5362
            18  C8x C    36.5761  -15.3125
            19  C8x C    35.1761  -15.3122
            20  C1a C    25.7591  -12.4814
            21  C1a C    25.2789  -14.2783
            22  X   Br   30.3100  -12.6700 #-
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14    4   5 1
            15    7   8 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22    5  20 1
            23    5  21 1
///
ENTRY       D02071                      Drug
NAME        Scopolamine hydrobromide (USP);
            Scopolamine hydrobromide hydrate (JP18);
            Scopolamine hydrobromide trihydrate;
            Hysco (TN);
            Isopto hyoscine (TN)
FORMULA     C17H21NO4. 3H2O. HBr
EXACT_MASS  437.1049
MOL_WEIGHT  438.3107
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01762  Antiemetic
REMARK      Therapeutic category: 1242
            ATC code: A04AD01 N05CM05 S01FA02
            Chemical structure group: DG00065
            Product (DG00065): D00138<US> D02071<JP>
EFFICACY    Antispasmodic, Midriatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 6533-68-2
            PubChem: 7849133
            ChEBI: 61272
            LigandBox: D02071
            NIKKAJI: J1.587.796K
ATOM        26
            1   X   Br   38.4301  -16.1700
            2   O0  O    38.8500  -18.6900
            3   C1y C    24.3600  -17.8500
            4   C1y C    24.6400  -16.6600
            5   C1y C    25.4800  -17.5700
            6   O2x O    23.3100  -16.4500
            7   C1y C    25.8300  -16.3800
            8   N1y N    24.5700  -15.0500
            9   C1x C    27.3700  -17.5700
            10  C1x C    27.0900  -16.3800
            11  C1a C    24.5700  -13.7200
            12  C1y C    28.3500  -18.0600
            13  O7a O    29.4000  -18.9700
            14  C7a C    30.8000  -18.9700
            15  O6a O    31.5000  -20.1600
            16  C1c C    31.5000  -17.7800
            17  C8y C    32.9000  -17.7800
            18  C8x C    33.6000  -18.9700
            19  C8x C    35.0000  -18.9700
            20  C8x C    35.7000  -17.7800
            21  C8x C    35.0000  -16.5900
            22  C8x C    33.6000  -16.5900
            23  C1b C    30.8000  -16.5200
            24  O1a O    31.5000  -15.3300
            25  O0  O    38.8500  -18.6900
            26  O0  O    38.8500  -18.6900
BOND        25
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     4   7 1
            5     5   8 1
            6     5   9 1
            7     7  10 1
            8     8  11 1
            9     9  12 1
            10   12  13 1 #Down
            11    4   6 1
            12    7   8 1
            13   10  12 1
            14   13  14 1
            15   14  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   16  23 1 #Down
            25   23  24 1
BRACKET     1    36.8200  -19.8100   36.8200  -17.6400
            1    39.4100  -17.6400   39.4100  -19.8100
            1  3
  ORIGINAL  1    2
  REPEAT    1   27  28
///
ENTRY       D02072                      Drug
NAME        L-Histidine hydrochloride hydrate (JP18);
            L-Histidine monohydrochloride
FORMULA     C6H9N3O2. HCl. H2O
EXACT_MASS  209.0567
MOL_WEIGHT  209.6308
EFFICACY    Pharmaceutic aid (stabilizing)
DBLINKS     CAS: 5934-29-2
            PubChem: 7849134
            LigandBox: D02072
            NIKKAJI: J2.516.947F
ATOM        13
            1   X   Cl   23.5900  -15.7500
            2   O0  O    24.0100  -17.9900
            3   C6a C    19.2500  -17.3600
            4   C1c C    18.0600  -16.6600
            5   O6a O    20.4400  -16.6600
            6   O6a O    19.2500  -18.7600
            7   C1b C    16.8700  -17.3600
            8   N1a N    18.0600  -15.2600
            9   C8y C    15.6800  -16.6600
            10  C8x C    15.6771  -15.2600
            11  N4x N    14.3447  -14.8301
            12  C8x C    13.5242  -15.9645
            13  N5x N    14.3494  -17.0954
BOND        11
            1     3   4 1
            2     3   5 1
            3     3   6 2
            4     4   7 1
            5     4   8 1 #Down
            6     7   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 1
            10   12  13 2
            11    9  13 1
///
ENTRY       D02073                      Drug
NAME        Gemeprost (JAN/USAN/INN);
            Preglandin (TN)
FORMULA     C23H38O5
EXACT_MASS  394.2719
MOL_WEIGHT  394.5448
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
REMARK      Therapeutic category: 2499
            ATC code: G02AD03
            Product: D02073<JP>
EFFICACY    Oxytocic, Prostaglandin E1 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     CAS: 64318-79-2
            PubChem: 7849135
            LigandBox: D02073
            NIKKAJI: J3.207G
ATOM        28
            1   C1y C    17.2205  -14.2329
            2   C1y C    17.2205  -15.6359
            3   C5x C    15.8642  -13.8119
            4   C1b C    18.4365  -13.1813
            5   C1y C    15.8642  -16.1036
            6   C2b C    18.4365  -16.6875
            7   C1x C    15.0691  -14.9812
            8   O5x O    15.4432  -12.5023
            9   O1a O    15.4432  -17.4132
            10  C2b C    19.6526  -15.9859
            11  C1c C    20.8686  -16.6875
            12  C1d C    22.0846  -15.9859
            13  C1b C    23.3006  -16.6875
            14  C1b C    24.5166  -15.9859
            15  C1b C    25.7326  -16.6875
            16  C1a C    26.9486  -15.9859
            17  C1b C    19.6302  -13.8642
            18  C1b C    20.8445  -13.1631
            19  C1b C    22.0588  -13.8642
            20  C2b C    23.2731  -13.1631
            21  C2b C    24.4874  -13.8642
            22  C7a C    25.7017  -13.1631
            23  O7a O    26.9160  -13.8642
            24  O1a O    20.8685  -18.0977
            25  C1a C    23.0692  -15.0157
            26  C1a C    21.1079  -15.0157
            27  O6a O    25.7019  -11.7474
            28  C1a C    28.1226  -13.1674
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1 #Down
            9     6  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   11  24 1 #Down
            25   12  25 1
            26   12  26 1
            27   22  27 2
            28   23  28 1
///
ENTRY       D02074                      Drug
NAME        Amphetamine sulfate (USP);
            Benzedrine (TN);
            Evekeo (TN)
FORMULA     (C9H13N)2. H2SO4
EXACT_MASS  368.177
MOL_WEIGHT  368.4909
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N06BA01
            Chemical structure group: DG00966
            Product (DG00966): D07445<US> D02074<US>
            Product (mixture): D11624<US>
EFFICACY    Stimulant (central)
  DISEASE   Narcolepsy [DS:H01293]
            Attention deficit disorder with hyperactivity [DS:H01895]
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 60-13-9
            PubChem: 7849136
            ChEBI: 51063
            LigandBox: D02074
            NIKKAJI: J281.197I
ATOM        25
            1   C8y C    21.4900  -16.1000
            2   C8x C    20.3000  -15.4000
            3   C8x C    21.4900  -17.5000
            4   C1b C    22.6800  -15.4000
            5   C8x C    19.0400  -16.1000
            6   C8x C    20.3000  -18.2000
            7   C1c C    23.9400  -16.1000
            8   C8x C    19.0400  -17.5000
            9   C1a C    25.1300  -15.4000
            10  N1a N    23.9400  -17.5000
            11  S4a S    30.3800  -16.6600
            12  O1d O    30.3800  -15.2600
            13  O1d O    30.3800  -18.0600
            14  O1d O    31.7800  -16.6600
            15  O1d O    28.9800  -16.6600
            16  C8y C    21.4900  -16.1000
            17  C8x C    20.3000  -15.4000
            18  C8x C    19.0400  -16.1000
            19  C8x C    19.0400  -17.5000
            20  C8x C    20.3000  -18.2000
            21  C8x C    21.4900  -17.5000
            22  C1b C    22.6800  -15.4000
            23  C1c C    23.9400  -16.1000
            24  C1a C    25.1300  -15.4000
            25  N1a N    23.9400  -17.5000
BOND        24
            1    11  12 2
            2    11  13 2
            3    11  14 1
            4    11  15 1
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    5   8 2
            12    7   9 1
            13    7  10 1
            14    6   8 1
            15   16  17 2
            16   16  21 1
            17   16  22 1
            18   17  18 1
            19   21  20 2
            20   22  23 1
            21   18  19 2
            22   23  24 1
            23   23  25 1
            24   20  19 1
BRACKET     1    18.4800  -19.2500   18.4800  -14.3500
            1    26.6700  -14.3500   26.6700  -19.2500
            1  2
  ORIGINAL  1    1   2   5   8   6   3   4   7   9  10
  REPEAT    1   16  17  18  19  20  21  22  23  24  25
///
ENTRY       D02075                      Drug
NAME        Sodium gualenate (INN);
            Sodium guaiazulenesulfonate;
            Azunol ST (TN)
FORMULA     C15H17O3S. Na
EXACT_MASS  300.0796
MOL_WEIGHT  300.3484
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 2260
            ATC code: S01XA01
            Chemical structure group: DG01149
            Product (DG01149): D01037<JP> D02075<JP> D02706<JP>
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 6223-35-4
            PubChem: 7849137
            LigandBox: D02075
            NIKKAJI: J126.284J
ATOM        20
            1   C8y C    16.4443  -13.3952
            2   C8y C    15.5908  -12.2573
            3   C8y C    15.9464  -10.9059
            4   C8x C    17.2267  -10.2658
            5   C8x C    17.8668  -13.3952
            6   C8y C    18.4358  -10.9059
            7   C8x C    18.7202  -12.3285
            8   C8y C    14.7710  -10.1502
            9   C8x C    13.6890  -11.0344
            10  C8y C    14.1956  -12.2656
            11  C1a C    15.7422  -14.6114
            12  S4a S    13.4433  -13.3964
            13  O1d O    12.7412  -14.6125 #-
            14  O1d O    12.2722  -12.6702
            15  O1d O    14.6587  -14.1502
            16  C1a C    14.7598   -8.7251
            17  C1c C    19.5685  -10.0615
            18  C1a C    20.7650  -10.7831
            19  C1a C    19.5937   -8.6516
            20  Z   Na   10.6474  -14.5490 #+
BOND        20
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    1  11 1
            13   10  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17    8  16 1
            18    6  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D02076                      Drug
NAME        Brimonidine tartrate (JAN/USAN);
            Alphagan (TN)
FORMULA     C11H10BrN5. C4H6O6
EXACT_MASS  441.0284
MOL_WEIGHT  442.2214
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: D11AX21 S01EA05 S01GA07
            Chemical structure group: DG00442
            Product (DG00442): D02076<JP/US>
            Product (mixture): D10298<JP/US> D10854<JP/US>
EFFICACY    Antiglaucoma, alpha-Adrenergic receptor agonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Clonidine derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 79570-19-7
            PubChem: 7849138
            ChEBI: 51157
            LigandBox: D02076
ATOM        27
            1   O6a O    21.8870  -16.5436
            2   C6a C    23.0994  -15.8436
            3   C1c C    24.3119  -16.5436
            4   C1c C    25.5244  -15.8436
            5   C6a C    26.7368  -16.5436
            6   O6a O    27.9492  -15.8436
            7   O6a O    23.1003  -14.4436
            8   O6a O    26.7404  -17.9435
            9   O1a O    24.3119  -17.9435
            10  O1a O    25.5244  -14.4436
            11  C8x C     9.7300  -16.3100
            12  C8x C     9.7300  -17.7100
            13  N5x N    10.9424  -18.4100
            14  C8y C    12.1549  -17.7100
            15  C8y C    12.1549  -16.3100
            16  N5x N    10.9424  -15.6100
            17  C8x C    13.3673  -18.4100
            18  C8x C    14.5797  -17.7100
            19  C8y C    14.5797  -16.3100
            20  C8y C    13.3673  -15.6100
            21  N2x N    17.0046  -17.7100
            22  C2y C    17.0046  -16.3100
            23  N1b N    15.7922  -15.6100
            24  C1x C    18.3361  -18.1426
            25  C1x C    19.1590  -17.0100
            26  N1x N    18.3361  -15.8774
            27  X   Br   13.3673  -14.2100
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1 #Up
            9     4  10 1 #Up
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   15  20 1
            21   21  22 2
            22   22  23 1
            23   19  23 1
            24   21  24 1
            25   24  25 1
            26   25  26 1
            27   22  26 1
            28   20  27 1
///
ENTRY       D02077                      Drug
NAME        Potassium bicarbonate (USP);
            Potassium hydrogencarbonate;
            Potassium hydrogen carbonate;
            K-vescent (TN)
FORMULA     HCO3. K
EXACT_MASS  99.9563
MOL_WEIGHT  100.1151
CLASS       Gastrointestinal agent
             DG02017  Potassium
REMARK      Same as: C18606
            ATC code: A12BA04
EFFICACY    Antihypokalemia, Supplement (potassimu)
INTERACTION  
DBLINKS     CAS: 298-14-6
            PubChem: 7849139
            ChEBI: 81862
            LigandBox: D02077
            NIKKAJI: J8.578B
ATOM        5
            1   O6a O    22.5164  -15.1473
            2   C6a C    22.5164  -16.5406
            3   O6a O    23.7703  -17.1908 #-
            4   O6a O    21.3087  -17.2372
            5   Z   K    25.4200  -17.2372 #+
BOND        3
            1     1   2 2
            2     2   3 1
            3     2   4 1
///
ENTRY       D02078                      Drug
NAME        Dextroamphetamine sulfate (USP);
            Dexedrine (TN);
            Dextrostat (TN)
FORMULA     (C9H13N)2. H2SO4
EXACT_MASS  368.177
MOL_WEIGHT  368.4909
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      ATC code: N06BA02
            Chemical structure group: DG00967
            Product (DG00967): D02078<US>
            Product (mixture): D11624<US>
EFFICACY    Stimulant (central)
  DISEASE   Narcolepsy [DS:H01293]
            Attention deficit disorder with hyperactivity [DS:H01895]
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 51-63-8
            PubChem: 7849140
            ChEBI: 51064
            LigandBox: D02078
            NIKKAJI: J252.880K
ATOM        25
            1   C8y C    24.7800  -14.3500
            2   C8x C    23.5900  -13.6500
            3   C8x C    24.7800  -15.7500
            4   C1b C    25.9700  -13.6500
            5   C8x C    22.3300  -14.3500
            6   C8x C    23.5900  -16.4500
            7   C1c C    27.2300  -14.3500
            8   C8x C    22.3300  -15.7500
            9   C1a C    28.4200  -13.6500
            10  N1a N    27.2300  -15.7500
            11  S4a S    33.6700  -14.9100
            12  O1d O    33.6700  -13.5100
            13  O1d O    33.6700  -16.3100
            14  O1d O    35.0700  -14.9100
            15  O1d O    32.2700  -14.9100
            16  C8y C    24.7800  -14.3500
            17  C8x C    23.5900  -13.6500
            18  C8x C    22.3300  -14.3500
            19  C8x C    22.3300  -15.7500
            20  C8x C    23.5900  -16.4500
            21  C8x C    24.7800  -15.7500
            22  C1b C    25.9700  -13.6500
            23  C1c C    27.2300  -14.3500
            24  C1a C    28.4200  -13.6500
            25  N1a N    27.2300  -15.7500
BOND        24
            1    11  12 2
            2    11  13 2
            3    11  14 1
            4    11  15 1
            5     1   2 2
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    5   8 2
            12    7   9 1
            13    7  10 1 #Down
            14    6   8 1
            15   16  17 2
            16   16  21 1
            17   16  22 1
            18   17  18 1
            19   21  20 2
            20   22  23 1
            21   18  19 2
            22   23  24 1
            23   23  25 1 #Down
            24   20  19 1
BRACKET     1    21.7000  -17.4300   21.7000  -12.5300
            1    29.8900  -12.5300   29.8900  -17.4300
            1  2
  ORIGINAL  1    1   2   5   8   6   3   4   7   9  10
  REPEAT    1   16  17  18  19  20  21  22  23  24  25
///
ENTRY       D02079            Mixture   Drug
NAME        Codein phosphate and aspirin;
            Empirin compound (TN)
COMPONENT   Codeine phosphate [DR:D02101], Aspirin [DR:D00109]
REMARK      ATC code: N02AJ07
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 7849141
            LigandBox: D02079
///
ENTRY       D02080                      Drug
NAME        Phendimetrazine tartrate (USP);
            Bontril (TN);
            Statobex (TN)
FORMULA     C12H17NO. C4H6O6
EXACT_MASS  341.1475
MOL_WEIGHT  341.3563
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Chemical structure group: DG01537
            Product (DG01537): D02080<US>
EFFICACY    Appetite suppressant (systemic), Stimulant (central)
COMMENT     Morpholine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 50-58-8
            PubChem: 7849142
            LigandBox: D02080
            NIKKAJI: J244.783E
ATOM        24
            1   C1y C    13.6729  -15.7602
            2   C8y C    12.3038  -16.4312
            3   C1y C    14.7975  -16.4891
            4   O2x O    13.6372  -14.3604
            5   C8x C    12.3396  -17.8310
            6   C8x C    11.1791  -15.7024
            7   N1y N    16.0266  -15.8181
            8   C1a C    14.7633  -17.8889
            9   C1x C    14.8663  -13.6894
            10  C8x C    11.1105  -18.5020
            11  C8x C     9.9502  -16.3733
            12  C1x C    16.0609  -14.4182
            13  C1a C    17.2214  -16.5470
            14  C8x C     9.9158  -17.7731
            15  O6a O    20.2528  -16.4966
            16  C6a C    21.4658  -15.7968
            17  C1c C    22.6788  -16.4966
            18  C1c C    23.8917  -15.7968
            19  C6a C    25.1047  -16.4966
            20  O6a O    21.4658  -14.3972
            21  O6a O    26.3176  -15.7968
            22  O6a O    25.1047  -17.8961
            23  O1a O    22.6788  -17.8961
            24  O1a O    23.8917  -14.3972
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14    9  12 1
            15   11  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   16  20 2
            21   19  21 1
            22   19  22 2
            23   17  23 1 #Up
            24   18  24 1 #Up
///
ENTRY       D02081                      Drug
NAME        Metipranolol hydrochloride;
            Optipranolol (TN)
FORMULA     C17H27NO4. HCl
EXACT_MASS  345.1707
MOL_WEIGHT  345.8615
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C13591
            ATC code: S01ED04
            Chemical structure group: DG01137
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 36592-77-5
            PubChem: 7849143
            ChEBI: 34845
            LigandBox: D02081
ATOM        23
            1   X   Cl   23.7924  -31.0632
            2   O2a O    16.8700  -25.3400
            3   C1b C    18.0600  -24.6400
            4   C1c C    19.1800  -25.3400
            5   C1b C    20.3700  -24.6400
            6   O1a O    19.1800  -26.7400
            7   N1b N    21.5600  -25.3400
            8   C1c C    22.7500  -24.6400
            9   C1a C    24.0100  -25.3400
            10  C1a C    22.7500  -23.1700
            11  C8y C    16.8700  -26.7400
            12  C8y C    15.6576  -27.4400
            13  C8y C    15.6576  -28.8400
            14  C8y C    16.8700  -29.5400
            15  C8y C    18.0824  -28.8400
            16  C8x C    18.0824  -27.4400
            17  C1a C    19.2779  -29.5304
            18  O7a O    16.8700  -30.9400
            19  C7a C    15.6576  -31.6400
            20  C1a C    14.4621  -29.5304
            21  C1a C    14.4621  -30.9496
            22  O6a O    15.6575  -33.0398
            23  C1a C    14.4621  -26.7496
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     8  10 1
            9     2  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   15  17 1
            17   14  18 1
            18   18  19 1
            19   13  20 1
            20   19  21 1
            21   19  22 2
            22   12  23 1
///
ENTRY       D02082                      Drug
NAME        Eprosartan mesylate (USAN);
            Teveten (TN)
FORMULA     C23H24N2O4S. CH4SO3
EXACT_MASS  520.1338
MOL_WEIGHT  520.6183
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
REMARK      ATC code: C09CA02
            Chemical structure group: DG00349
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 144143-96-4
            PubChem: 7849144
            ChEBI: 48409
            LigandBox: D02082
ATOM        35
            1   S4a S    30.8361  -23.7268
            2   O1d O    30.8361  -22.3207
            3   O1d O    30.8361  -25.1329
            4   O1d O    32.2422  -23.7268
            5   C1a C    29.4300  -23.7268
            6   C8x C    17.2200  -21.0700
            7   C8y C    17.2200  -22.4700
            8   C8x C    18.4100  -23.2400
            9   C8x C    19.6000  -22.4700
            10  C8y C    19.6000  -21.0700
            11  C8x C    18.4100  -20.3700
            12  C1b C    20.8600  -20.3700
            13  N4y N    22.0500  -21.0700
            14  C8y C    22.5400  -22.4000
            15  C8x C    23.9400  -22.4000
            16  N5x N    24.3600  -21.0700
            17  C8y C    23.2400  -20.2300
            18  C6a C    15.9600  -23.2400
            19  O6a O    14.7700  -22.5400
            20  O6a O    15.9600  -24.6400
            21  C1b C    23.2400  -18.8300
            22  C1b C    24.4300  -18.1300
            23  C1b C    25.6900  -18.8300
            24  C1a C    26.8800  -18.1300
            25  C2b C    21.8400  -23.6600
            26  C2c C    22.5400  -24.8500
            27  C1b C    23.9400  -24.8500
            28  C6a C    21.8400  -26.0400
            29  O6a O    20.4400  -26.0400
            30  O6a O    22.5400  -27.2300
            31  C8y C    24.6400  -26.0400
            32  C8x C    24.2900  -27.3700
            33  C8x C    25.4100  -28.1400
            34  C8x C    26.4600  -27.3000
            35  S2x S    26.0400  -25.9700
BOND        36
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   13  17 1
            18    7  18 1
            19   18  19 1
            20   18  20 2
            21   17  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   14  25 1
            26   25  26 2
            27   26  27 1
            28   26  28 1
            29   28  29 1
            30   28  30 2
            31   27  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   31  35 1
///
ENTRY       D02084                      Drug
NAME        Inamrinone ethylenelactate;
            Amrinone ethylenelactate;
            Inocor (TN)
FORMULA     C10H9N3O. (C3H6O3)x
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
REMARK      ATC code: C01CE01
            Chemical structure group: DG00228
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
COMMENT     Amrinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 75898-90-7
            PubChem: 7849145
            ChEBI: 34536
            LigandBox: D02084
            NIKKAJI: J2.203.833H
ATOM        20
            1   C8y C    14.0672  -16.4421
            2   C8y C    15.2967  -15.7630
            3   C8x C    12.8623  -15.7270
            4   C8x C    14.0534  -17.8437
            5   C8x C    15.3446  -14.3626
            6   C8x C    16.4814  -16.5024
            7   C8y C    11.6435  -16.4136
            8   N4x N    12.8267  -18.5280
            9   C8x C    16.5720  -13.7046
            10  C8x C    17.7870  -15.8465
            11  C8y C    11.6271  -17.8100
            12  N1a N    10.4389  -15.6985
            13  N5x N    17.7648  -14.4463
            14  O5x O    10.4085  -18.4966
            15  C1b C    23.2505  -17.4553
            16  C6a C    24.4599  -16.7540
            17  C1b C    22.0347  -16.7540
            18  O6a O    25.6694  -17.4553
            19  O6a O    24.4534  -15.3517
            20  O1a O    20.8253  -17.4553
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 2
            14    8  11 1
            15   10  13 2
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   16  19 2
            20   17  20 1
BRACKET     1    19.4600  -18.3400   19.4600  -14.3500
            1    26.9500  -14.3500   26.9500  -18.3400
            1  x
  ORIGINAL  1   15  16  17  18  19  20
  REPEAT    1 
///
ENTRY       D02085                      Drug
NAME        Milrinone lactate;
            Primacor (TN)
FORMULA     C12H9N3O. (C3H6O3)x
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: C01CE02
            Chemical structure group: DG00229
            Product (DG00229): D00417<JP> D02085<US>
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
  DISEASE   Acute decompensated heart failure [DS:H01631]
COMMENT     Amrinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 100286-97-3
            PubChem: 7849146
            ChEBI: 34850
            LigandBox: D02085
            NIKKAJI: J2.203.864H
ATOM        22
            1   C8y C    27.4735  -17.2583
            2   C8y C    28.6858  -16.5588
            3   C8x C    26.2669  -16.5588
            4   C8y C    27.4735  -18.6570
            5   C8x C    29.8983  -17.2583
            6   C8x C    28.6858  -15.1599
            7   C8y C    25.0487  -17.2583
            8   N4x N    26.2669  -19.3624
            9   C1a C    28.6801  -19.3565
            10  C8x C    31.1165  -16.5705
            11  C8x C    29.9040  -14.4604
            12  C8y C    25.0487  -18.6570
            13  C3b C    23.8364  -16.5588
            14  N5x N    31.1165  -15.1599
            15  O5x O    23.8364  -19.3624
            16  N3a N    22.6239  -15.8594
            17  C1c C    36.8899  -17.6785
            18  C6a C    38.0965  -16.9908
            19  C1a C    36.8840  -19.0833
            20  O1a O    35.6776  -16.9849
            21  O6a O    38.0905  -15.5919
            22  O6a O    39.3088  -17.6901
BOND        22
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     4   9 1
            5     5  10 1
            6     6  11 2
            7     7  12 1
            8     7  13 1
            9    10  14 2
            10   12  15 2
            11   13  16 3
            12    8  12 1
            13   11  14 1
            14    1   2 1
            15    1   3 1
            16    1   4 2
            17    2   5 2
            18   17  18 1
            19   17  19 1
            20   17  20 1
            21   18  21 2
            22   18  22 1
BRACKET     1    34.0200  -19.8800   34.0200  -14.7000
            1    40.8100  -14.7000   40.8100  -19.8800
            1  x
  ORIGINAL  1   17  18  19  20  21  22
  REPEAT    1 
///
ENTRY       D02086                      Drug
NAME        Lidocaine hydrochloride (JAN/USP);
            Dalcaine (TN);
            Xylocaine (TN)
FORMULA     C14H22N2O. HCl
EXACT_MASS  270.1499
MOL_WEIGHT  270.7982
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1214 1313 2129
            ATC code: C01BB01 C05AD01 D04AB01 N01BB02 R02AD02 S01HA07 S02DA01
            Chemical structure group: DG00196
            Product (DG00196): D00358<JP/US> D02086<JP/US> D08127<JP/US>
            Product (mixture): D04052<JP/US> D04813<JP/US>
EFFICACY    Anesthetic (local), Antiarrhythmic, Sodium channel blocker
COMMENT     Anilide derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 73-78-9
            PubChem: 7849147
            ChEBI: 50512
            LigandBox: D02086
            NIKKAJI: J231.458D J5.631F
ATOM        18
            1   C8y C    27.4132  -17.1509
            2   N1b N    28.6465  -17.8641
            3   C8y C    26.1855  -17.8699
            4   C8y C    27.4132  -15.7304
            5   C5a C    29.8742  -17.1450
            6   C8x C    24.9579  -17.1509
            7   C1a C    26.1914  -19.2846
            8   C8x C    26.1855  -15.0230
            9   C1a C    28.6348  -15.0230
            10  C1b C    31.1017  -17.8641
            11  O5a O    29.9091  -16.0694
            12  C8x C    24.9579  -15.7304
            13  N1c N    32.3352  -17.1450
            14  C1b C    33.5686  -17.8641
            15  C1b C    32.3352  -15.7304
            16  C1a C    34.7845  -17.1450
            17  C1a C    33.5686  -15.0172
            18  X   Cl   39.1297  -16.5898
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  12 1
///
ENTRY       D02087                      Drug
NAME        Moricizine hydrochloride (USP);
            Ethmozine (TN)
FORMULA     C22H25N3O4S. HCl
EXACT_MASS  463.1333
MOL_WEIGHT  463.9775
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      ATC code: C01BG01
            Chemical structure group: DG00208
EFFICACY    Antiarrhythmic, Sodium channel blocker
COMMENT     Phenothiazine derivative
TARGET      SCN5A [HSA:6331] [KO:K04838]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 29560-58-5
            PubChem: 7849148
            ChEBI: 60937
            LigandBox: D02087
            NIKKAJI: J423.006J
ATOM        31
            1   C8y C    18.7714  -18.5969
            2   N1y N    17.5693  -17.8967
            3   C8y C    18.7714  -19.9974
            4   C8x C    19.9733  -17.8967
            5   C8y C    16.3498  -18.5969
            6   C5a C    17.5635  -16.5022
            7   S2x S    17.5693  -20.6976
            8   C8x C    19.9733  -20.6976
            9   C8y C    21.1871  -18.5969
            10  C8y C    16.3498  -19.9974
            11  C8x C    15.1361  -17.8967
            12  C1b C    18.7772  -15.8020
            13  O5a O    16.3440  -15.8020
            14  C8x C    21.1871  -19.9974
            15  N1b N    22.4008  -17.8910
            16  C8x C    15.1361  -20.6976
            17  C8x C    13.9166  -18.5969
            18  C1b C    18.7772  -14.4075
            19  C7a C    23.6145  -18.5853
            20  C8x C    13.9166  -19.9974
            21  N1y N    19.9209  -13.7014
            22  O7a O    24.8282  -17.8793
            23  O6a O    23.6145  -19.9916
            24  C1x C    21.1929  -14.4016
            25  C1x C    19.9850  -12.3009
            26  C1b C    26.0360  -18.5795
            27  C1x C    22.4067  -13.6956
            28  C1x C    21.1929  -11.6009
            29  C1a C    27.2496  -17.8736
            30  O2x O    22.4067  -12.2952
            31  X   Cl   31.0567  -17.9200
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30    7  10 1
            31    9  14 1
            32   17  20 1
            33   28  30 1
///
ENTRY       D02088                      Drug
NAME        Tocainide hydrochloride (USP);
            Tonocard (TN)
FORMULA     C11H16N2O. HCl
EXACT_MASS  228.1029
MOL_WEIGHT  228.7185
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
REMARK      ATC code: C01BB03
            Chemical structure group: DG00198
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 35891-93-1
            PubChem: 7849149
            LigandBox: D02088
            NIKKAJI: J540.743E
ATOM        15
            1   C8y C    24.4404  -17.9552
            2   N1b N    23.2290  -17.2622
            3   C8y C    24.4345  -19.3645
            4   C8y C    25.6517  -17.2680
            5   C5a C    22.0178  -17.9494
            6   C8x C    25.6517  -20.0693
            7   C1a C    23.2174  -20.0634
            8   C8x C    26.8572  -17.9611
            9   C1a C    25.5876  -15.8588
            10  C1c C    20.8063  -17.2506
            11  O5a O    22.0818  -19.3471
            12  C8x C    26.8631  -19.3645
            13  C1a C    19.5951  -17.9435
            14  N1a N    20.8063  -15.8471
            15  X   Cl   30.2865  -18.0600
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14    8  12 2
///
ENTRY       D02089                      Drug
NAME        Buclizine hydrochloride (USAN);
            Vibazine (TN)
FORMULA     C28H33ClN2. 2HCl
EXACT_MASS  504.1866
MOL_WEIGHT  505.9499
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AE01
            Chemical structure group: DG01104
EFFICACY    Antiallergic, Anti-emetic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 129-74-8
            PubChem: 7849150
            ChEBI: 61193 61208
            LigandBox: D02089
            NIKKAJI: J422.607K
ATOM        33
            1   C1c C    14.7471  -16.0735
            2   N1y N    14.7471  -14.6713
            3   C8y C    13.5312  -16.7833
            4   C8y C    15.9574  -16.7890
            5   C1x C    13.5312  -13.9789
            6   C1x C    15.9690  -13.9905
            7   C8x C    13.5370  -18.1854
            8   C8x C    12.3268  -16.0794
            9   C8x C    15.9515  -18.1854
            10  C8x C    17.1734  -16.0908
            11  C1x C    13.5020  -12.5884
            12  C1x C    15.9690  -12.5884
            13  C8x C    12.3268  -18.8836
            14  C8x C    11.1109  -16.7833
            15  C8x C    17.1618  -18.8895
            16  C8x C    18.3836  -16.8007
            17  N1y N    14.7647  -11.8902
            18  C8y C    11.1109  -18.1854
            19  C8x C    18.3778  -18.1971
            20  C1b C    14.7588  -10.4937
            21  X   Cl    9.9005  -18.8836
            22  C8y C    15.9690   -9.8014
            23  C8x C    17.1734  -10.4937
            24  C8x C    15.9690   -8.4050
            25  C8x C    18.3895   -9.8014
            26  C8x C    17.1792   -7.7009
            27  C8y C    18.3895   -8.4050
            28  C1d C    19.5938   -7.6893
            29  C1a C    19.5879   -6.2929
            30  C1a C    20.2803   -8.8996
            31  C1a C    20.9437   -7.3229
            32  X   Cl   23.6337  -11.3510
            33  X   Cl   23.6337  -12.9830
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31   12  17 1
            32   14  18 2
            33   16  19 1
            34   26  27 1
///
ENTRY       D02090                      Drug
NAME        Cyclizine lactate (BAN);
            Marezine (TN)
FORMULA     C18H22N2. C3H6O3
EXACT_MASS  356.21
MOL_WEIGHT  356.4586
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AE03
            Chemical structure group: DG01105
EFFICACY    Anti-emetic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 5897-19-8
            PubChem: 7849151
            LigandBox: D02090
            NIKKAJI: J244.851C
ATOM        26
            1   O1a O    28.5600  -15.2599
            2   C1c C    29.7723  -15.9599
            3   C6a C    30.9848  -15.2599
            4   O6a O    32.1972  -15.9599
            5   C1a C    29.7723  -17.3600
            6   O6a O    30.9848  -13.8599
            7   C8x C    20.0896  -17.2876
            8   C8x C    20.0896  -18.6875
            9   C8x C    21.3019  -19.3874
            10  C8x C    22.5143  -18.6875
            11  C8y C    22.5143  -17.2876
            12  C8x C    21.3019  -16.5877
            13  C8x C    24.9388  -18.6875
            14  C8y C    24.9388  -17.2876
            15  C1c C    23.7265  -16.5877
            16  C8x C    26.1511  -19.3874
            17  C8x C    27.3634  -18.6875
            18  C8x C    27.3634  -17.2876
            19  C8x C    26.1511  -16.5877
            20  N1y N    23.7265  -15.1879
            21  C1x C    24.9409  -14.4868
            22  C1x C    24.9409  -13.0869
            23  N1y N    23.7285  -12.3870
            24  C1x C    22.5143  -13.0881
            25  C1x C    22.5143  -14.4880
            26  C1a C    23.7285  -10.9884
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12   13  14 1
            13   14  15 1
            14   11  15 1
            15   13  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   14  19 2
            20   15  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1
///
ENTRY       D02091                      Drug
NAME        Tripelennamine hydrochloride (USP);
            PBZ-SR (TN)
FORMULA     C16H21N3. HCl
EXACT_MASS  291.1502
MOL_WEIGHT  291.819
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: D04AA04 R06AC04
            Chemical structure group: DG00383
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 154-69-8
            PubChem: 7849152
            LigandBox: D02091
            NIKKAJI: J243.968I
ATOM        20
            1   C8x C    20.1082  -16.9077
            2   C8x C    20.1082  -18.3122
            3   C8x C    21.3245  -19.0145
            4   C8x C    22.5409  -18.3122
            5   C8y C    22.5409  -16.9077
            6   C8x C    21.3245  -16.2055
            7   N5x N    23.7572  -19.0145
            8   C8y C    24.9735  -18.3122
            9   N1c N    24.9735  -16.9077
            10  C1b C    23.7572  -16.2055
            11  C8x C    23.7572  -20.4190
            12  C8x C    24.9735  -21.1212
            13  C8x C    26.1899  -20.4190
            14  C8x C    26.1899  -19.0145
            15  C1b C    26.1749  -16.2140
            16  C1b C    27.3670  -16.9022
            17  N1c N    28.5616  -16.2124
            18  C1a C    29.7551  -16.9014
            19  C1a C    28.5616  -14.8012
            20  X   Cl   30.0300  -19.6700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D02092                      Drug
NAME        Cisapride (JAN);
            Cisapride monohydrate;
            Propulsid (TN)
FORMULA     C23H29ClFN3O4. H2O
EXACT_MASS  483.1936
MOL_WEIGHT  483.9607
CLASS       Gastrointestinal agent
             DG01763  Propulsive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A03FA02
            Chemical structure group: DG00056
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Benzamide derivative
TARGET      HTR4 [HSA:3360] [KO:K04160]
            HTR3A [HSA:3359] [KO:K04819]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 260779-88-2
            PubChem: 7849153
            LigandBox: D02092
ATOM        33
            1   C5a C    13.7899  -15.4000
            2   N1b N    15.0499  -14.7000
            3   O5a O    13.7899  -16.7999
            4   C1y C    16.2399  -15.4000
            5   C1y C    16.2399  -16.7999
            6   C1x C    17.4299  -14.7000
            7   C1x C    17.4299  -17.5000
            8   O2a O    14.9799  -17.5000
            9   C1x C    18.6200  -15.4000
            10  N1y N    18.6200  -16.7999
            11  C1a C    14.9799  -18.8999
            12  C1b C    19.8099  -17.5700
            13  C1b C    21.0700  -16.8699
            14  C1b C    22.2598  -17.5700
            15  O2a O    23.4499  -16.8699
            16  C8y C    24.7098  -17.5700
            17  C8x C    24.7098  -18.9699
            18  C8x C    25.8999  -16.8699
            19  C8x C    25.8999  -19.6700
            20  C8x C    27.0899  -17.6400
            21  C8y C    27.0899  -19.0399
            22  X   F    28.3498  -19.7400
            23  C8y C    12.5834  -14.6900
            24  C8y C    12.5950  -13.2999
            25  C8x C    11.3883  -12.5899
            26  C8y C    10.1702  -13.2797
            27  C8y C    10.1586  -14.6698
            28  C8x C    11.3651  -15.3799
            29  N1a N     8.9577  -12.5661
            30  X   Cl    8.9208  -15.3703
            31  O2a O    13.8169  -12.6080
            32  C1a C    13.7588  -11.2005
            33  O0  O    11.5492  -18.5500
BOND        34
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    9  10 1
            23   20  21 1
            24    1  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   23  28 2
            31   26  29 1
            32   27  30 1
            33   24  31 1
            34   31  32 1
///
ENTRY       D02093                      Drug
NAME        Isoetharine hydrochloride (USP);
            BETA-2 (TN)
FORMULA     C13H21NO3. HCl
EXACT_MASS  275.1288
MOL_WEIGHT  275.7717
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: R03AC07
            Chemical structure group: DG01234
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 2576-92-3
            PubChem: 7849154
            LigandBox: D02093
            NIKKAJI: J364.959H
ATOM        18
            1   C8y C    16.0300  -15.4700
            2   C1c C    17.2200  -14.7700
            3   C8x C    16.0300  -16.8700
            4   C8x C    14.8400  -14.7700
            5   C1c C    18.4800  -15.4700
            6   O1a O    17.2200  -13.3700
            7   C8x C    14.8400  -17.5700
            8   C8y C    13.6500  -15.4700
            9   N1b N    19.6700  -14.7700
            10  C1b C    18.4800  -16.8700
            11  C8y C    13.6500  -16.8700
            12  C1c C    20.9300  -15.4700
            13  O1a O    12.3900  -17.5700
            14  C1a C    22.1200  -14.7700
            15  C1a C    20.9300  -16.8700
            16  C1a C    19.6700  -17.5700
            17  O1a O    12.4347  -14.7749
            18  X   Cl   24.9200  -16.3100
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15    8  11 2
            16   10  16 1
            17    8  17 1
///
ENTRY       D02094                      Drug
NAME        Thiamine hydrochloride (USP);
            Thiamine chloride hydrochloride (JP18);
            Thiamine HCL (TN)
FORMULA     C12H17N4OS. HCl. Cl
EXACT_MASS  336.0578
MOL_WEIGHT  337.2685
REMARK      Therapeutic category: 3121
            ATC code: A11DA01
            Chemical structure group: DG00125
            Product (DG00125): D02094<JP/US>
            Product (mixture): D04899<JP> D04913<JP> D07851<JP>
EFFICACY    Supplement (vitamin B1)
  DISEASE   Beriberi [DS:H01566]
            Wernicke's encephalopathy [DS:H01565]
DBLINKS     CAS: 67-03-8
            PubChem: 7849155
            ChEBI: 49105
            LigandBox: D02094
            NIKKAJI: J237.156A
ATOM        20
            1   N5y N    31.7336  -16.8635 #+
            2   C8y C    32.8573  -17.6996
            3   C1b C    30.5194  -16.1688
            4   C8x C    32.1814  -15.5345
            5   C8y C    33.9925  -16.8901
            6   C1a C    32.8441  -19.0951
            7   C8y C    29.3109  -16.8752
            8   S2x S    33.5775  -15.5535
            9   C1b C    35.2206  -17.5451
            10  C8y C    29.3109  -18.2763
            11  C8x C    28.0850  -16.1746
            12  C1b C    36.4083  -16.8146
            13  N5x N    28.0850  -18.9945
            14  N1a N    30.5194  -18.9828
            15  N5x N    26.8822  -16.8752
            16  O1a O    37.6394  -17.4746
            17  C8y C    26.8822  -18.2763
            18  C1a C    25.6738  -18.9769
            19  X   Cl   31.4766  -14.5833 #-
            20  X   Cl   36.4932  -20.3233
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1
///
ENTRY       D02095                      Drug
NAME        Naltrexone hydrochloride (USP);
            ReVia (TN)
FORMULA     C20H23NO4. HCl
EXACT_MASS  377.1394
MOL_WEIGHT  377.8619
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      ATC code: N07BB04
            Chemical structure group: DG00997
            Product (DG00997): D05113<US> D02095<US>
            Product (mixture): D10751<US>
EFFICACY    Antialcohol dependence, Narcotic antagonist, Opioid receptor antagonist
  DISEASE   Alcohol dependence [DS:H01611]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
            OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 16676-29-2
            PubChem: 7849156
            ChEBI: 134687
            LigandBox: D02095
            NIKKAJI: J321.134G
ATOM        26
            1   X   Cl   37.1700  -16.1000
            2   C1z C    29.4000  -17.5000
            3   C8y C    29.4000  -16.1700
            4   C1z C    30.5900  -18.2000
            5   C1y C    28.2800  -18.1300
            6   C1x C    30.5900  -16.8700
            7   C8y C    28.2800  -15.5400
            8   C8y C    30.5900  -15.5400
            9   C1y C    31.7100  -17.5000
            10  C1x C    30.5900  -19.4600
            11  O2x O    27.0200  -16.8000
            12  C5x C    28.2800  -19.4600
            13  C1x C    32.8300  -16.8700
            14  C8y C    28.2800  -14.2100
            15  C1x C    31.7100  -16.2400
            16  C8x C    30.5900  -14.2100
            17  N1y N    32.8300  -18.2000
            18  C1x C    29.4000  -20.1600
            19  C8x C    29.4700  -13.5800
            20  O1a O    27.2300  -13.5800
            21  O1a O    31.8500  -19.1100
            22  C1b C    34.2300  -18.2000
            23  C1y C    34.9300  -19.3900
            24  C1x C    34.9300  -20.7900
            25  C1x C    36.1200  -20.0900
            26  O5x O    27.0900  -20.1600
BOND        30
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   14  19 2
            18   14  20 1
            19    7  11 1
            20    9  15 1
            21   12  18 1
            22   13  17 1
            23   16  19 1
            24    4  21 1 #Up
            25   17  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 1
            29   24  25 1
            30   12  26 2
///
ENTRY       D02096                      Drug
NAME        Fosphenytoin sodium (USP);
            Cerebyx (TN);
            Sesquient (TN)
FORMULA     C16H13N2O6P. 2Na
EXACT_MASS  406.0307
MOL_WEIGHT  406.2375
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      ATC code: N03AB05
            Chemical structure group: DG00847
            Product (DG00847): D02096<US> D07595<JP>
EFFICACY    Anticonvulsant
COMMENT     Hydantoin derivative
            Active form of prodrug: Phenytoin [DR:D00512]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     CAS: 92134-98-0
            PubChem: 7849157
            LigandBox: D02096
            NIKKAJI: J353.480D
ATOM        27
            1   Z   Na   13.2864  -17.8245 #+
            2   Z   Na    9.8618  -21.7310 #+
            3   C1z C    17.0800  -21.2800
            4   N1x N    17.5700  -20.0200
            5   C5x C    16.4500  -19.2500
            6   N1y N    15.2600  -20.0200
            7   C5x C    15.7500  -21.2800
            8   O5x O    16.4500  -17.7800
            9   O5x O    14.9800  -22.4700
            10  C8y C    18.4800  -21.2800
            11  C8x C    19.1800  -22.5400
            12  C8x C    20.6500  -22.5400
            13  C8x C    21.3500  -21.3500
            14  C8x C    20.5800  -20.0900
            15  C8x C    19.1800  -20.0900
            16  C8y C    17.0800  -22.7500
            17  C8x C    15.8900  -23.3800
            18  C8x C    15.8900  -24.7800
            19  C8x C    17.1500  -25.5500
            20  C8x C    18.3400  -24.8500
            21  C8x C    18.3400  -23.4500
            22  C1b C    14.1400  -19.3200
            23  O2b O    12.9500  -20.0200
            24  P1b P    11.7600  -19.3200
            25  O1c O    10.4300  -20.1600 #-
            26  O1c O    11.7600  -17.9200 #-
            27  O1c O    10.5700  -18.6200
BOND        27
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     3   7 1
            6     5   8 2
            7     7   9 2
            8     3  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   10  15 1
            15    3  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   16  21 1
            22   22   6 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 1
            27   24  27 2
///
ENTRY       D02097                      Drug
NAME        Tiagabine hydrochloride (USP);
            Gabitril (TN)
FORMULA     C20H25NO2S2. HCl
EXACT_MASS  411.1093
MOL_WEIGHT  412.0089
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      ATC code: N03AG06
            Chemical structure group: DG00850
            Product (DG00850): D02097<US>
EFFICACY    Anticonvulsant, Antiepileptic
TARGET      SLC6A1 (GAT1) [HSA:6529] [KO:K05034]
INTERACTION  
DBLINKS     CAS: 145821-59-6
            PubChem: 7849158
            ChEBI: 85388
            LigandBox: D02097
ATOM        26
            1   C2c C    21.3580  -18.5145
            2   C8y C    20.1458  -19.2141
            3   C8y C    21.3580  -17.1100
            4   C2b C    22.5703  -19.2141
            5   C8y C    20.0058  -20.6012
            6   S2x S    18.8693  -18.6487
            7   C8y C    22.4944  -16.2940
            8   S2x S    20.2274  -16.2940
            9   C1b C    23.7768  -18.5145
            10  C8x C    18.6362  -20.8984
            11  C1a C    21.0492  -21.5397
            12  C8x C    17.9367  -19.6861
            13  C8x C    22.0633  -14.9594
            14  C1a C    23.8235  -16.7253
            15  C8x C    20.6586  -14.9594
            16  C1b C    24.9891  -19.2141
            17  N1y N    26.2015  -18.5145
            18  C1x C    26.2015  -17.1100
            19  C1x C    27.4196  -19.2141
            20  C1y C    27.4196  -16.4164
            21  C1x C    28.6203  -18.5145
            22  C1x C    28.6203  -17.1100
            23  C6a C    28.6203  -15.6995
            24  O6a O    29.8385  -16.3989
            25  O6a O    28.6087  -14.3007
            26  X   Cl   31.9203  -19.9269
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   23  24 1
            24   23  25 2
            25   10  12 2
            26   13  15 2
            27   21  22 1
///
ENTRY       D02098                      Drug
NAME        Proparacaine hydrochloride (USP);
            Alcaine (TN);
            Ophthetic (TN)
FORMULA     C16H26N2O3. HCl
EXACT_MASS  330.171
MOL_WEIGHT  330.8502
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      ATC code: S01HA04
            Chemical structure group: DG01145
            Product (DG01145): D02098<US>
EFFICACY    Anesthetic (topical, ophthalmic)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 5875-06-9
            PubChem: 7849159
            LigandBox: D02098
            NIKKAJI: J220.046E
ATOM        22
            1   C8y C    24.7791  -18.1883
            2   C8x C    23.5468  -18.8775
            3   C8x C    24.7850  -16.7810
            4   C7a C    25.9880  -18.8892
            5   C8y C    22.3495  -18.1707
            6   C8x C    23.5702  -16.0685
            7   O7a O    27.1969  -18.2000
            8   O6a O    25.9763  -20.2967
            9   C8y C    22.3555  -16.7751
            10  N1a N    21.1289  -18.8599
            11  C1b C    28.4118  -18.9008
            12  O2a O    21.1465  -16.0626
            13  C1b C    29.6265  -18.2058
            14  C1b C    19.9320  -16.7576
            15  N1c N    30.8412  -18.9066
            16  C1b C    18.7230  -16.0626
            17  C1b C    32.0502  -18.2117
            18  C1b C    30.8354  -20.3084
            19  C1a C    17.5199  -16.7576
            20  C1a C    33.2591  -18.9125
            21  C1a C    32.0385  -21.0209
            22  X   Cl   32.0601  -15.9134
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   9 2
///
ENTRY       D02099                      Drug
NAME        Propoxycaine hydrochloride (USP);
            Ravocaine hydrochloride;
            Blockaine hydrochloride (TN)
FORMULA     C16H26N2O3. HCl
EXACT_MASS  330.171
MOL_WEIGHT  330.8502
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 550-83-4
            PubChem: 7849160
            LigandBox: D02099
            NIKKAJI: J404.397I
ATOM        22
            1   C8y C    20.7584  -18.0951
            2   C8y C    20.7584  -16.6939
            3   C7a C    21.9671  -18.7841
            4   C8x C    19.5440  -18.7958
            5   C8x C    19.5440  -15.9872
            6   O2a O    21.9671  -15.9932
            7   O7a O    23.1818  -18.0893
            8   O6a O    21.9614  -20.1914
            9   C8x C    18.3353  -18.0951
            10  C8y C    18.3353  -16.6939
            11  C1b C    23.1818  -16.6996
            12  C1b C    24.3962  -18.7783
            13  N1a N    17.1149  -15.9932
            14  C1b C    24.3962  -15.9989
            15  C1b C    25.6108  -18.0836
            16  C1a C    25.6108  -16.7056
            17  N1c N    26.8195  -18.7724
            18  C1b C    28.0282  -18.0719
            19  C1b C    26.8195  -20.1680
            20  C1a C    29.2426  -18.7667
            21  C1a C    28.0282  -20.8745
            22  X   Cl   32.9700  -19.9967
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21    9  10 2
///
ENTRY       D02100                      Drug
NAME        Ziprasidone mesylate (USAN);
            Ziprasidone mesylate hydrate;
            Geodon (TN)
FORMULA     C21H21ClN4OS. CH4SO3. 3H2O
EXACT_MASS  562.1323
MOL_WEIGHT  563.0871
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      ATC code: N05AE04
            Chemical structure group: DG00892
            Product (DG00892): D01939<US> D02100<US>
EFFICACY    Antipsychotic, Serotonin receptor antagonist, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 199191-69-0
            PubChem: 7849161
            ChEBI: 53757
            LigandBox: D02100
ATOM        36
            1   N1y N    18.3178  -16.3580
            2   C1x C    18.3178  -17.7582
            3   C1x C    19.5304  -18.4583
            4   N1y N    20.7430  -17.7582
            5   C1x C    20.7430  -16.3580
            6   C1x C    19.5304  -15.6580
            7   C1b C    21.9573  -18.4583
            8   C1b C    23.1700  -17.7582
            9   C8y C    24.3826  -18.4583
            10  C8y C    24.3826  -19.8584
            11  C8x C    25.5951  -20.5585
            12  C8y C    26.8077  -19.8584
            13  C8y C    26.8077  -18.4583
            14  C8x C    25.5951  -17.7582
            15  N1x N    28.1393  -20.2911
            16  C5x C    28.9624  -19.1584
            17  C1x C    28.1393  -18.0256
            18  C8y C    17.1053  -15.6580
            19  N5x N    17.1048  -14.2582
            20  S2x S    15.7734  -13.8261
            21  C8y C    14.9511  -14.9587
            22  C8y C    15.7741  -16.0908
            23  C8x C    13.5585  -15.1056
            24  C8x C    12.9894  -16.3850
            25  C8x C    13.8125  -17.5171
            26  C8x C    15.2050  -17.3703
            27  O5x O    30.3605  -19.1584
            28  X   Cl   23.1722  -20.5572
            29  S4a S    33.2033  -16.7300
            30  O1d O    33.2033  -15.3300
            31  O1d O    33.2033  -18.1300
            32  O1d O    34.6033  -16.7300
            33  C1a C    31.8033  -16.7300
            34  O0  O    34.1150  -20.0617
            35  O0  O    34.1150  -20.0617
            36  O0  O    34.1150  -20.0617
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20    1  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   22  26 1
            31   16  27 2
            32   10  28 1
            33   29  30 2
            34   29  31 2
            35   29  32 1
            36   29  33 1
BRACKET     1    31.9900  -20.8600   31.9900  -19.3200
            1    34.7200  -19.3200   34.7200  -20.8600
            1  3
  ORIGINAL  1   34
  REPEAT    1   35  36
///
ENTRY       D02101                      Drug
NAME        Codeine phosphate (USP);
            Codeine phosphate hydrate (JP18);
            Codeine (TN)
FORMULA     (C18H21NO3)2. 2H3PO4. H2O
EXACT_MASS  812.2686
MOL_WEIGHT  812.7341
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2242 8115
            ATC code: R05DA04
            Chemical structure group: DG01076
            Product (DG01076): D02101<JP> D03580<US>
            Product (mixture): D02146<US> D11851<US> D11852<US> D11860<US> D12138<US> D12312<US>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 41444-62-6
            PubChem: 7849162
            LigandBox: D02101
            NIKKAJI: J244.491G
ATOM        55
            1   O0  O    29.5066  -18.6348
            2   C1z C    18.0622  -16.8904
            3   C8y C    18.0622  -15.5648
            4   C1y C    19.2482  -17.5881
            5   C1y C    16.9458  -17.5183
            6   C1x C    19.2482  -16.2625
            7   C8y C    16.9458  -14.9368
            8   C8y C    19.2482  -14.9368
            9   C1y C    20.3645  -16.8904
            10  C2x C    19.2482  -18.8439
            11  O2x O    15.6202  -16.1927
            12  C1y C    16.9458  -18.8439
            13  C1x C    21.4808  -16.2625
            14  C8y C    16.9458  -13.6112
            15  C1x C    20.3645  -15.6345
            16  C8x C    19.2482  -13.6112
            17  N1y N    21.4808  -17.5881
            18  C2x C    18.0622  -19.5416
            19  O1a O    15.8295  -19.5416
            20  C8x C    18.1319  -12.9833
            21  O2a O    15.8295  -12.9833
            22  C1a C    14.6435  -13.6112
            23  C1a C    22.8808  -17.5881
            24  P1b P    28.5285  -14.7289
            25  O1c O    28.5285  -13.3335
            26  O1c O    28.5285  -16.1243
            27  O1c O    29.9238  -14.7289
            28  O1c O    27.1331  -14.7289
            29  C1z C    18.0622  -16.8904
            30  C8y C    18.0622  -15.5648
            31  C8y C    16.9458  -14.9368
            32  C8y C    16.9458  -13.6112
            33  C8x C    18.1319  -12.9833
            34  C8x C    19.2482  -13.6112
            35  C8y C    19.2482  -14.9368
            36  C1x C    20.3645  -15.6345
            37  C1y C    20.3645  -16.8904
            38  C1y C    19.2482  -17.5881
            39  C2x C    19.2482  -18.8439
            40  C2x C    18.0622  -19.5416
            41  C1y C    16.9458  -18.8439
            42  C1y C    16.9458  -17.5183
            43  O2x O    15.6202  -16.1927
            44  O1a O    15.8295  -19.5416
            45  N1y N    21.4808  -17.5881
            46  C1x C    21.4808  -16.2625
            47  C1x C    19.2482  -16.2625
            48  C1a C    22.8808  -17.5881
            49  O2a O    15.8295  -12.9833
            50  C1a C    14.6435  -13.6112
            51  P1b P    28.5285  -14.7289
            52  O1c O    28.5285  -13.3335
            53  O1c O    28.5285  -16.1243
            54  O1c O    29.9238  -14.7289
            55  O1c O    27.1331  -14.7289
BOND        60
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 2
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20   21  22 1
            21    7  11 1
            22    9  15 1
            23   12  18 1
            24   13  17 1
            25   16  20 1
            26   17  23 1
            27   29  30 1
            28   29  38 1
            29   29  42 1
            30   29  47 1 #Up
            31   30  31 2
            32   30  35 1
            33   38  37 1
            34   38  39 1
            35   42  43 1 #Down
            36   42  41 1
            37   47  46 1
            38   31  32 1
            39   35  36 1
            40   35  34 2
            41   37  45 1 #Up
            42   39  40 2
            43   41  44 1 #Down
            44   32  33 2
            45   32  49 1
            46   49  50 1
            47   31  43 1
            48   37  36 1
            49   41  40 1
            50   46  45 1
            51   34  33 1
            52   45  48 1
            53   24  25 2
            54   24  26 1
            55   24  27 1
            56   24  28 1
            57   51  52 2
            58   51  53 1
            59   51  54 1
            60   51  55 1
BRACKET     1    12.7400  -20.3000   12.7400  -12.0400
            1    24.3600  -12.0400   24.3600  -20.3000
            1  2
  ORIGINAL  1    2   3   7  14  20  16   8  15   9   4  10  18  12   5  11  19
            1   23  17  13   6  24  21  22
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52
            2    25.6900  -16.8000   25.6900  -12.6000
            2    31.1500  -12.6000   31.1500  -16.8000
            2  2
  ORIGINAL  2   25  26  27  28  29
  REPEAT    2   53  54  55  56  57
///
ENTRY       D02102                      Drug
NAME        Methadone hydrochloride (JAN/USP);
            Dolophine hydrochloride (TN)
FORMULA     C21H27NO. HCl
EXACT_MASS  345.1859
MOL_WEIGHT  345.9061
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 8219
            ATC code: N07BC02
            Chemical structure group: DG00999
            Product (DG00999): D02102<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist, NMDA receptor antagonist
COMMENT     Synthetic opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]; CYP2C8 [HSA:1558], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]
DBLINKS     CAS: 1095-90-5
            PubChem: 7849163
            ChEBI: 50140
            LigandBox: D02102
            NIKKAJI: J281.180D
ATOM        24
            1   X   Cl   38.2670  -13.6502
            2   C8x C    28.2100  -15.5400
            3   C8x C    28.2100  -16.9400
            4   C8x C    29.4224  -17.6400
            5   C8x C    30.6349  -16.9400
            6   C8y C    30.6349  -15.5400
            7   C8x C    29.4224  -14.8400
            8   C8x C    33.0597  -16.9400
            9   C8y C    33.0597  -15.5400
            10  C1d C    31.8473  -14.8400
            11  C8x C    34.2722  -17.6400
            12  C8x C    35.4846  -16.9400
            13  C8x C    35.4846  -15.5400
            14  C8x C    34.2722  -14.8400
            15  C1b C    31.8473  -13.4400
            16  C1c C    33.0618  -12.7388
            17  C5a C    29.7949  -13.7200
            18  C1a C    34.2583  -13.4298
            19  N1c N    33.0618  -11.3402
            20  C1a C    34.2579  -10.6495
            21  C1a C    31.8330  -10.6306
            22  O5a O    29.7949  -12.3200
            23  C1b C    28.6052  -14.4159
            24  C1a C    27.4094  -13.7343
BOND        24
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   10  17 1
            18   16  18 1
            19   16  19 1
            20   19  20 1
            21   19  21 1
            22   17  22 2
            23   17  23 1
            24   23  24 1
///
ENTRY       D02103                      Drug
NAME        Phenytoin sodium (USP);
            Phenytoin sodium for injection (JP18);
            Aleviatin (TN);
            Dilantin (TN)
FORMULA     C15H11N2O2. Na
EXACT_MASS  274.0718
MOL_WEIGHT  274.2498
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Therapeutic category: 1132
            ATC code: N03AB02
            Chemical structure group: DG00846
            Product (DG00846): D00512<JP/US> D02103<JP/US>
EFFICACY    Antiepileptic
COMMENT     Hydantoin derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     CAS: 630-93-3
            PubChem: 7849164
            LigandBox: D02103
            NIKKAJI: J394.728I
ATOM        20
            1   Z   Na   16.6434  -17.9173 #+
            2   C1z C    14.9800  -21.4200
            3   N1x N    15.4700  -20.1600
            4   C2y C    14.3500  -19.3900
            5   N2x N    13.1600  -20.1600
            6   C5x C    13.6500  -21.4200
            7   O1a O    14.3500  -17.9200 #-
            8   O5x O    12.8100  -22.6100
            9   C8y C    16.3800  -21.4200
            10  C8x C    17.0800  -22.6800
            11  C8x C    18.5500  -22.6800
            12  C8x C    19.2500  -21.4900
            13  C8x C    18.4800  -20.2300
            14  C8x C    17.0800  -20.2300
            15  C8y C    14.9800  -22.8900
            16  C8x C    13.7900  -23.5200
            17  C8x C    13.7900  -24.9200
            18  C8x C    15.0500  -25.6900
            19  C8x C    16.2400  -24.9900
            20  C8x C    16.2400  -23.5900
BOND        21
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     2   6 1
            6     4   7 1
            7     6   8 2
            8     2   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    2  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
///
ENTRY       D02104                      Drug
NAME        Nalmefene hydrochloride;
            Revex (TN)
FORMULA     C21H25NO3. HCl
EXACT_MASS  375.1601
MOL_WEIGHT  375.889
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
             DG01587  Opioid receptor agonist/antagonist
REMARK      ATC code: N07BB05
            Chemical structure group: DG00998
            Product (DG00998): D02104<US> D10812<JP>
EFFICACY    Antialcohol dependence, Narcotic antagonist, Opioid receptor partial agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 58895-64-0
            PubChem: 7849165
            LigandBox: D02104
ATOM        26
            1   X   Cl   37.1700  -16.1000
            2   C1z C    29.4000  -17.5000
            3   C8y C    29.4000  -16.1700
            4   C1z C    30.5900  -18.2000
            5   C1y C    28.2800  -18.1300
            6   C1x C    30.5900  -16.8700
            7   C8y C    28.2800  -15.5400
            8   C8y C    30.5900  -15.5400
            9   C1y C    31.7100  -17.5000
            10  C1x C    30.5900  -19.4600
            11  O2x O    27.0200  -16.8000
            12  C2y C    28.2800  -19.4600
            13  C1x C    32.8300  -16.8700
            14  C8y C    28.2800  -14.2100
            15  C1x C    31.7100  -16.2400
            16  C8x C    30.5900  -14.2100
            17  N1y N    32.8300  -18.2000
            18  C1x C    29.4000  -20.1600
            19  C2a C    27.2300  -20.1600
            20  C8x C    29.4700  -13.5800
            21  O1a O    27.2300  -13.5800
            22  O1a O    31.8500  -19.1100
            23  C1b C    34.2300  -18.2000
            24  C1y C    34.9300  -19.3900
            25  C1x C    34.9300  -20.7900
            26  C1x C    36.1200  -20.0900
BOND        30
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 2
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   25  26 1
///
ENTRY       D02105                      Drug
NAME        Tetracosactide acetate (JAN);
            Cortrosyn (TN)
FORMULA     C136H210N40O31S. (C2H4O2)x
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      Therapeutic category: 2411
            ATC code: H01AA02
            Chemical structure group: DG00493
            Product (DG00493): D00284<US> D02105<JP>
EFFICACY    Diagnostic (adrenocortical function), Melanocortin 2 receptor agonist
COMMENT     Adrenocorticotropic hormone (ACTH)
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 60189-34-6
            PubChem: 7849166
            NIKKAJI: J2.208.446A
ATOM        212
            1   C8y C    40.3900  -47.5300
            2   C8y C    40.0400  -46.2700
            3   C8y C    41.7900  -47.5300
            4   C8x C    39.6900  -48.7200
            5   C1b C    38.5000  -46.2700
            6   C8x C    41.0900  -45.4300
            7   N4x N    42.2100  -46.2700
            8   C8x C    42.4900  -48.7900
            9   C8x C    40.3900  -49.9800
            10  C1c C    37.2400  -45.6400
            11  C8x C    41.7900  -49.9800
            12  N1b N    37.2400  -44.2400
            13  C5a C    36.1200  -46.4100
            14  C5a C    38.3600  -43.4700
            15  N1b N    36.1200  -47.8100
            16  O5a O    35.0700  -45.6400
            17  C1c C    38.3600  -42.0700
            18  O5a O    39.6200  -44.0300
            19  C1b C    35.0000  -48.5800
            20  N1b N    39.4800  -41.2300
            21  C1b C    37.1700  -41.4400
            22  C5a C    33.6700  -47.9500
            23  C5a C    39.4800  -39.8300
            24  C1b C    37.1700  -40.0400
            25  N1b N    33.6700  -46.5500
            26  O5a O    32.6200  -48.7900
            27  C1c C    40.6000  -39.0600
            28  O5a O    38.2900  -39.2700
            29  C1b C    35.9100  -39.3400
            30  C1c C    32.4100  -45.8500
            31  N1b N    40.6000  -37.7300
            32  C1b C    41.8600  -39.6900
            33  N1b N    35.9100  -37.9400
            34  C5a C    32.4100  -44.4500
            35  C1b C    31.2900  -46.6200
            36  C5a C    41.7200  -36.8900
            37  C8y C    41.8600  -41.1600
            38  C2c C    34.6500  -37.3800
            39  N1y N    31.2200  -43.8200
            40  O5a O    33.6000  -43.6800
            41  C1b C    30.1000  -46.0600
            42  C1c C    41.7200  -35.4900
            43  O5a O    42.9800  -37.5900
            44  C8x C    40.7400  -41.8600
            45  C8x C    43.1200  -41.7900
            46  N1a N    34.6500  -35.9100
            47  N2a N    33.5300  -38.1500
            48  C1y C    31.0800  -42.4200
            49  C1x C    29.9600  -44.5200
            50  C1b C    28.9100  -46.7600
            51  C1b C    40.6700  -34.9300
            52  N1b N    42.9100  -34.7200
            53  C8x C    40.7400  -43.3300
            54  C8x C    43.1200  -43.1900
            55  C1x C    29.6800  -42.2800
            56  C5a C    32.0600  -41.5800
            57  C1x C    29.0500  -43.4700
            58  C1b C    27.7200  -46.1300
            59  C8y C    39.4100  -35.4900
            60  C5a C    42.9100  -33.3200
            61  C8x C    42.0000  -43.9600
            62  N1b N    32.0600  -40.1100
            63  O5a O    33.3900  -42.2800
            64  N1a N    26.5300  -46.9000
            65  C8x C    39.0600  -36.9600
            66  N5x N    38.1500  -34.8600
            67  C1c C    44.0300  -32.5500
            68  O5a O    41.6500  -32.6900
            69  C1c C    30.9400  -39.4800
            70  N4x N    37.7300  -37.1000
            71  C8x C    37.1000  -35.8400
            72  N1b N    44.0300  -31.1500
            73  C1b C    45.2900  -33.2500
            74  C5a C    30.9400  -38.0800
            75  C1c C    29.8200  -40.3200
            76  C5a C    45.1500  -30.3800
            77  C1b C    45.2900  -34.5800
            78  N1b N    29.6800  -37.4500
            79  O5a O    32.1300  -37.3100
            80  C1a C    29.8200  -41.5800
            81  C1a C    28.5600  -39.6200
            82  C1c C    45.1500  -28.9800
            83  O5a O    46.3400  -31.0100
            84  C6a C    46.4800  -35.2100
            85  C1b C    29.6800  -36.0500
            86  N1b N    46.2700  -28.2100
            87  C1b C    43.8900  -28.3500
            88  O6a O    46.4800  -36.6100
            89  O6a O    47.6700  -34.4400
            90  C5a C    28.4900  -35.4200
            91  C5a C    46.2700  -26.8100
            92  C1b C    43.8900  -26.9500
            93  N1b N    28.4900  -33.9500
            94  O5a O    27.3700  -36.1200
            95  C1c C    47.3900  -26.0400
            96  O5a O    45.0800  -26.1800
            97  S2a S    42.7000  -26.3200
            98  C1c C    29.6800  -33.2500
            99  N1b N    47.3900  -24.7100
            100 C1b C    48.6500  -26.6700
            101 C1a C    41.7200  -27.5800
            102 C5a C    29.6800  -31.8500
            103 C1b C    30.8700  -33.8800
            104 C5a C    48.5100  -23.8700
            105 O1a O    48.6500  -28.0700
            106 N1b N    30.8000  -31.0800
            107 O5a O    28.4900  -31.1500
            108 C1b C    32.0600  -33.1100
            109 C1c C    48.5100  -22.4700
            110 O5a O    49.7700  -24.5000
            111 C1c C    30.8000  -29.6100
            112 C1b C    33.2500  -33.7400
            113 C1b C    49.7000  -21.7000
            114 N1b N    47.3200  -21.8400
            115 C5a C    31.9200  -28.8400
            116 C1b C    29.6100  -29.0500
            117 C1b C    34.4400  -32.9700
            118 C8y C    49.7000  -20.3000
            119 C5a C    46.1300  -22.6100
            120 N1b N    31.9200  -27.5100
            121 O5a O    33.1800  -29.5400
            122 C1b C    28.4200  -29.8200
            123 N1a N    35.6300  -33.6000
            124 C8x C    48.3700  -19.6700
            125 C8x C    50.8200  -19.5300
            126 C1c C    44.9400  -21.9800
            127 O5a O    46.1300  -23.7300
            128 C1c C    33.1100  -26.7400
            129 C1b C    27.2300  -29.1900
            130 C8x C    48.3700  -18.2700
            131 C8x C    50.8200  -18.1300
            132 C1b C    43.7500  -22.7500
            133 N1a N    44.9400  -20.5800
            134 C5a C    33.1100  -25.3400
            135 C1b C    34.3700  -27.3700
            136 C1b C    26.0400  -29.8900
            137 C8y C    49.5600  -17.5000
            138 O1a O    43.7500  -24.2900
            139 N1b N    34.3000  -24.5700
            140 O5a O    31.9200  -24.7100
            141 C1b C    35.4900  -26.6000
            142 N1a N    24.8500  -29.2600
            143 O1a O    49.5600  -16.1000
            144 C1c C    34.3000  -23.1700
            145 C1b C    36.6800  -27.2300
            146 C5a C    33.1100  -22.5400
            147 C1b C    35.4900  -22.4000
            148 N1b N    37.8700  -26.4600
            149 N1y N    33.1100  -21.1400
            150 O5a O    31.8500  -23.3100
            151 C1b C    36.6800  -23.0300
            152 C2c C    39.1300  -27.0900
            153 C1y C    33.6700  -19.8800
            154 C1x C    31.7100  -20.9300
            155 C1b C    37.8000  -22.2600
            156 N1a N    40.2500  -26.3200
            157 N2a N    39.1300  -28.4900
            158 C1x C    32.7600  -18.9000
            159 C5a C    34.9300  -19.1100
            160 C1x C    31.5000  -19.5300
            161 N1b N    38.9900  -22.9600
            162 N1b N    34.9300  -17.7100
            163 O5a O    36.1200  -19.7400
            164 C2c C    40.1800  -22.1900
            165 C1c C    35.9800  -16.9400
            166 N1a N    41.3700  -22.7500
            167 N2a N    40.1800  -20.7200
            168 C5a C    35.9800  -15.4700
            169 C1c C    37.2400  -17.5700
            170 N1b N    37.1000  -14.7700
            171 O5a O    34.7900  -14.9100
            172 C1a C    38.4300  -16.8000
            173 C1a C    37.2400  -18.9700
            174 C1c C    37.1000  -13.3000
            175 C5a C    38.2200  -12.6000
            176 C1b C    35.9100  -12.7400
            177 N1b N    38.2200  -11.2000
            178 O5a O    39.5500  -13.2300
            179 C1b C    34.7200  -13.5100
            180 C1c C    39.3400  -10.4300
            181 C1b C    33.4600  -12.8800
            182 C5a C    39.3400   -9.1000
            183 C1c C    40.6700  -11.0600
            184 C1b C    32.2700  -13.6500
            185 N1b N    38.0800   -8.4000
            186 O5a O    40.6000   -8.3300
            187 C1a C    40.6700  -12.5300
            188 C1a C    41.8600  -10.2900
            189 N1a N    31.0800  -12.9500
            190 C1c C    38.0800   -6.9300
            191 C5a C    39.2700   -6.0900
            192 C1b C    36.7500   -6.2300
            193 N1y N    39.2700   -4.6900
            194 O5a O    40.6000   -6.8600
            195 C8y C    35.4900   -7.0700
            196 C1y C    40.6000   -3.9900
            197 C1x C    38.2900   -3.5700
            198 C8x C    34.1600   -6.3000
            199 C8x C    35.4900   -8.4700
            200 C1x C    40.3900   -2.5200
            201 C6a C    41.9300   -4.6900
            202 C1x C    38.9200   -2.3100
            203 C8x C    32.9700   -7.0700
            204 C8x C    34.3000   -9.2400
            205 O6a O    43.1900   -3.8500
            206 O6a O    41.9300   -6.2300
            207 C8y C    32.9700   -8.6100
            208 O1a O    31.7100   -9.3100
            209 C1a C    55.0900  -23.6600
            210 C6a C    56.3024  -22.9600
            211 O6a O    57.5149  -23.6600
            212 O6a O    56.3024  -21.5602
BOND        219
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 2
            44   37  45 1
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   39  49 1
            49   41  50 1
            50   42  51 1 #Down
            51   42  52 1
            52   44  53 1
            53   45  54 2
            54   48  55 1
            55   48  56 1 #Up
            56   49  57 1
            57   50  58 1
            58   51  59 1
            59   52  60 1
            60   53  61 2
            61   56  62 1
            62   56  63 2
            63   58  64 1
            64   59  65 2
            65   59  66 1
            66   60  67 1
            67   60  68 2
            68   62  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   67  73 1 #Up
            73   69  74 1
            74   69  75 1 #Up
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   74  79 2
            79   75  80 1
            80   75  81 1
            81   76  82 1
            82   76  83 2
            83   77  84 1
            84   78  85 1
            85   82  86 1
            86   82  87 1 #Down
            87   84  88 1
            88   84  89 2
            89   85  90 1
            90   86  91 1
            91   87  92 1
            92   90  93 1
            93   90  94 2
            94   91  95 1
            95   91  96 2
            96   92  97 1
            97   93  98 1
            98   95  99 1
            99   95 100 1 #Up
            100  97 101 1
            101  98 102 1
            102  98 103 1 #Up
            103  99 104 1
            104 100 105 1
            105 102 106 1
            106 102 107 2
            107 103 108 1
            108 104 109 1
            109 104 110 2
            110 106 111 1
            111 108 112 1
            112 109 113 1
            113 109 114 1 #Up
            114 111 115 1
            115 111 116 1 #Down
            116 112 117 1
            117 113 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 117 123 1
            123 118 124 1
            124 118 125 2
            125 119 126 1
            126 119 127 2
            127 120 128 1
            128 122 129 1
            129 124 130 2
            130 125 131 1
            131 126 132 1
            132 126 133 1
            133 128 134 1
            134 128 135 1 #Up
            135 129 136 1
            136 130 137 1
            137 132 138 1
            138 134 139 1
            139 134 140 2
            140 135 141 1
            141 136 142 1
            142 137 143 1
            143 139 144 1
            144 141 145 1
            145 144 146 1
            146 144 147 1 #Up
            147 145 148 1
            148 146 149 1
            149 146 150 2
            150 147 151 1
            151 148 152 1
            152 149 153 1
            153 149 154 1
            154 151 155 1
            155 152 156 1
            156 152 157 2
            157 153 158 1
            158 153 159 1 #Up
            159 154 160 1
            160 155 161 1
            161 159 162 1
            162 159 163 2
            163 161 164 1
            164 162 165 1
            165 164 166 1
            166 164 167 2
            167 165 168 1
            168 165 169 1 #Down
            169 168 170 1
            170 168 171 2
            171 169 172 1
            172 169 173 1
            173 170 174 1
            174 174 175 1
            175 174 176 1 #Up
            176 175 177 1
            177 175 178 2
            178 176 179 1
            179 177 180 1
            180 179 181 1
            181 180 182 1
            182 180 183 1 #Down
            183 181 184 1
            184 182 185 1
            185 182 186 2
            186 183 187 1
            187 183 188 1
            188 184 189 1
            189 185 190 1
            190 190 191 1
            191 190 192 1 #Up
            192 191 193 1
            193 191 194 2
            194 192 195 1
            195 193 196 1
            196 193 197 1
            197 195 198 2
            198 195 199 1
            199 196 200 1
            200 196 201 1 #Up
            201 197 202 1
            202 198 203 1
            203 199 204 2
            204 201 205 1
            205 201 206 2
            206 203 207 2
            207 207 208 1
            208   6   7 1
            209   9  11 1
            210  54  61 1
            211  55  57 1
            212  70  71 1
            213 131 137 2
            214 158 160 1
            215 200 202 1
            216 204 207 1
            217 209 210 1
            218 210 211 1
            219 210 212 2
BRACKET     1    53.2700  -24.5000   53.2700  -21.0000
            1    58.8000  -21.0000   58.8000  -24.5000
            1  x
  ORIGINAL  1  209 210 211 212
  REPEAT    1 
///
ENTRY       D02106                      Drug
NAME        Arsenic trioxide (JP18/USAN);
            Trisenox (TN)
FORMULA     As2O3
EXACT_MASS  197.8279
MOL_WEIGHT  197.8414
REMARK      Same as: C13619
            Therapeutic category: 4291
            ATC code: L01XX27
            Product: D02106<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Acute promyelocytic leukemia [DS:H02542]
TARGET      PML-RARA [HSA:5371 5914] [KO:K10054 K08527]
INTERACTION  
DBLINKS     CAS: 1327-53-3
            PubChem: 7849167
            ChEBI: 30621 49900
            NIKKAJI: J44.421I
///
ENTRY       D02107                      Drug
NAME        Indium In 111 chloride (USP);
            Indium (111In) chloride injection (JP18);
            Indiclor (TN)
FORMULA     InCl3
EXACT_MASS  219.8104
MOL_WEIGHT  221.177
REMARK      Therapeutic category: 4300
            Product: D02107<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 10025-82-8
            PubChem: 7849168
            NIKKAJI: J43.827H
ATOM        4
            1   Z   In   24.0332  -17.5932
            2   X   Cl   25.2457  -18.2932
            3   X   Cl   22.8208  -18.2932
            4   X   Cl   24.0332  -16.1933
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       D02108                      Drug
NAME        Indium In 111 pentetreotide (USP);
            OctreoScan (TN)
FORMULA     C63H83N13O19S2. In. H
EXACT_MASS  1505.4487
MOL_WEIGHT  1506.3648
REMARK      Therapeutic category: 4300
            ATC code: V09IB01
            Product: D02108<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
TARGET      SSTR2 [HSA:6752] [KO:K04218]
            SSTR3 [HSA:6753] [KO:K04219]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     CAS: 139096-04-1
            PubChem: 7849169
            LigandBox: D02108
ATOM        98
            1   O6a O    15.4284   -6.9529
            2   C6a C    15.4212   -8.2780
            3   O6a O    19.5942   -9.6737
            4   C6a C    19.5871  -10.9918
            5   O6a O    12.5242   -9.6808
            6   C6a C    12.5171  -10.9989
            7   O6a O    15.3861  -15.4114 #-
            8   C6a C    14.0679  -15.4114
            9   C1b C    13.1303  -14.4739
            10  N1c N    13.8001  -13.3250
            11  C1b C    13.1445  -12.1760
            12  C1b C    13.8141  -11.0270
            13  C1b C    11.7135  -12.2677
            14  O6a O    14.5754  -12.2535 #-
            15  O5a O    16.7183  -15.4043
            16  C5a C    18.0363  -15.4043
            17  C1b C    18.9738  -14.4669
            18  N1c N    18.3043  -13.3179
            19  C1b C    18.9598  -12.1689
            20  C1b C    18.2900  -11.0201
            21  N1c N    16.0556  -11.7248
            22  C1b C    20.3906  -12.2606
            23  O6a O    17.4230  -12.2466 #-
            24  O6a O    13.5597  -16.6364
            25  C1b C    16.1050   -9.6808
            26  O6a O    14.6740   -9.4764 #-
            27  C8y C    28.7492  -25.2819
            28  C8x C    28.0795  -26.4238
            29  C8x C    28.7357  -27.5734
            30  C8x C    30.0615  -27.5743
            31  C8x C    30.7241  -26.4324
            32  C8y C    30.0750  -25.2896
            33  N4x N    30.4854  -24.0202
            34  C8x C    29.4166  -23.2462
            35  C8y C    28.3410  -24.0202
            36  N1b N    21.4749  -17.3873
            37  C1y C    22.6239  -18.0498
            38  C5x C    22.6239  -19.3822
            39  O5x O    21.4715  -20.0448
            40  C5x C    30.6603  -20.0462
            41  C1y C    30.6586  -21.3642
            42  O5x O    29.5088  -19.3822
            43  N1x N    29.5054  -22.0395
            44  C5x C    28.3540  -21.3684
            45  C1y C    27.2009  -22.0367
            46  O5x O    28.3557  -20.0433
            47  N1x N    26.0565  -21.3656
            48  C5x C    24.9034  -22.0338
            49  C1y C    23.7519  -21.3627
            50  C1b C    22.5988  -22.0309
            51  N1x N    23.7536  -20.0376
            52  O5x O    24.9017  -23.3589
            53  C8y C    22.5971  -23.3560
            54  C5a C    20.3306  -18.0515
            55  C1c C    19.1845  -17.3905
            56  O5a O    20.3324  -19.3697
            57  N1b N    19.1826  -16.0653
            58  C1b C    18.0400  -18.0547
            59  C8x C    21.4554  -24.0127
            60  C8x C    21.4537  -25.3309
            61  C8x C    22.5982  -25.9949
            62  C8x C    23.7441  -25.3338
            63  C8x C    23.7458  -24.0156
            64  C1b C    27.1974  -23.3618
            65  C1b C    31.8051  -22.0246
            66  N1x N    31.8056  -19.3834
            67  C1b C    32.9492  -21.3598
            68  C1b C    34.0957  -22.0202
            69  C1b C    35.2396  -21.3625
            70  N1a N    36.3861  -22.0158
            71  C1y C    31.7943  -18.0638
            72  C5x C    30.6436  -17.4112
            73  C1c C    32.9340  -17.3917
            74  C1a C    34.0847  -18.0446
            75  O1a O    32.9226  -16.0664
            76  N1x N    29.5039  -18.0764
            77  O5x O    30.6324  -16.0859
            78  C1y C    28.3532  -17.4235
            79  C1x C    27.2135  -18.0958
            80  S3x S    26.0628  -17.4428
            81  C1x C    23.7686  -17.3865
            82  S3x S    24.9144  -18.0481
            83  C5a C    28.3420  -16.1054
            84  O5a O    29.4815  -15.4332
            85  N1b N    27.1911  -15.4525
            86  C1c C    27.1800  -14.1274
            87  C1c C    26.0291  -13.4815
            88  C1b C    28.3195  -13.4621
            89  O1a O    29.4704  -14.1151
            90  O1a O    26.0179  -12.1564
            91  C1a C    24.8896  -14.1467
            92  C8y C    18.0419  -19.3729
            93  C8x C    16.8984  -20.0279
            94  C8x C    16.9003  -21.3530
            95  C8x C    18.0464  -22.0070
            96  C8x C    19.1907  -21.3498
            97  C8x C    19.1889  -20.0247
            98  Z   In   15.2084  -13.3836 #3+
BOND        101
            1    18  22 1
            2    22   4 1
            3    11  12 1
            4     4  23 1
            5    12  21 1
            6     8  24 2
            7    21  25 1
            8    25   2 1
            9    10  13 1
            10    2  26 1
            11   13   6 1
            12    6  14 1
            13    7   8 1
            14    3   4 2
            15   15  16 2
            16    8   9 1
            17   16  17 1
            18   17  18 1
            19    9  10 1
            20   18  19 1
            21    1   2 2
            22   19  20 1
            23   10  11 1
            24   35  27 1
            25   73  74 1
            26   27  28 1
            27   73  75 1
            28   28  29 2
            29   72  76 1
            30   36  54 1
            31   72  77 2
            32   29  30 1
            33   76  78 1
            34   54  55 1
            35   78  79 1
            36   30  31 2
            37   79  80 1
            38   54  56 2
            39   37  81 1
            40   31  32 1
            41   81  82 1
            42   80  82 1
            43   55  57 1
            44   78  83 1
            45   55  58 1
            46   83  84 2
            47   37  38 1
            48   83  85 1
            49   53  59 2
            50   85  86 1
            51   59  60 1
            52   86  87 1
            53   60  61 2
            54   86  88 1
            55   61  62 1
            56   88  89 1
            57   62  63 2
            58   87  90 1
            59   63  53 1
            60   87  91 1
            61   40  41 1
            62   45  64 1
            63   64  35 1
            64   38  39 2
            65   41  65 1
            66   40  42 2
            67   38  51 1
            68   41  43 1
            69   43  44 1
            70   44  45 1
            71   44  46 2
            72   45  47 1
            73   36  37 1
            74   47  48 1
            75   48  49 1
            76   49  50 1
            77   40  66 1
            78   58  92 1
            79   49  51 1
            80   65  67 1
            81   48  52 2
            82   67  68 1
            83   50  53 1
            84   92  93 2
            85   93  94 1
            86   94  95 2
            87   95  96 1
            88   96  97 2
            89   97  92 1
            90   68  69 1
            91   32  27 2
            92   69  70 1
            93   32  33 1
            94   66  71 1
            95   33  34 1
            96   71  72 1
            97   34  35 2
            98   71  73 1
            99   57  16 1
            100  20  21 1
            101   5   6 2
///
ENTRY       D02109                      Drug
NAME        dl-Methylephedrine hydrochloride (JP18);
            Methy-F (TN)
FORMULA     C11H17NO. HCl
EXACT_MASS  215.1077
MOL_WEIGHT  215.7197
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      Same as: C13639
            Therapeutic category: 2221
            Chemical structure group: DG01229
            Product (DG01229): D02109<JP>
            Product (mixture): D04313<JP> D04342<JP> D08695<JP>
EFFICACY    Antitussive, Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 18760-80-0
            PubChem: 7849170
            ChEBI: 79398
            LigandBox: D02109
            NIKKAJI: J237.399H
ATOM        14
            1   C8x C    27.6287  -17.1735
            2   C8x C    27.6287  -18.5731
            3   C8x C    28.8416  -19.2728
            4   C8x C    30.0545  -18.5731
            5   C8y C    30.0545  -17.1735
            6   C8x C    28.8416  -16.4738
            7   C1c C    31.2674  -16.4738
            8   C1c C    32.4804  -17.1735
            9   N1c N    33.6933  -16.4738
            10  C1a C    34.9062  -17.1735
            11  C1a C    32.4804  -18.5731
            12  O1a O    31.2674  -15.0743
            13  C1a C    33.6933  -15.0743
            14  X   Cl   39.4336  -16.9402
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1
            12    7  12 1
            13    9  13 1
///
ENTRY       D02110                      Drug
NAME        Indomethacin sodium (USP);
            Indometacin sodium hydrate (JAN);
            Indomethacin sodium trihydrate;
            Indometacin sodium;
            Indocin I.V. (TN)
FORMULA     C19H15ClNO4. 3H2O. Na
EXACT_MASS  433.0904
MOL_WEIGHT  433.8153
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      Therapeutic category: 2190
            ATC code: C01EB03 M01AB01 M02AA23 S01BC01
            Chemical structure group: DG00241
            Product (DG00241): D00141<JP/US> D01565<JP> D02110<JP/US>
EFFICACY    Anti-inflammatory, Cardiovascular agent, COX inhibitor
COMMENT     Indole acetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 74252-25-8
            PubChem: 7849171
            LigandBox: D02110
ATOM        29
            1   C8y C    21.1257  -17.8394
            2   C8y C    21.1187  -19.3169
            3   C1a C    22.4058  -20.0688
            4   C6a C    23.7002  -17.8586
            5   C1b C    22.4129  -17.1068
            6   C8y C    18.7772  -19.2026
            7   C8y C    18.7772  -17.8443
            8   N4y N    19.9606  -19.8922
            9   C8x C    17.5875  -19.8735
            10  C8x C    17.5875  -17.1557
            11  C5a C    19.9253  -21.2367
            12  C8x C    16.4228  -19.2026
            13  C8y C    16.4228  -17.8443
            14  C8y C    19.1044  -21.6949
            15  O2a O    15.2590  -17.1804
            16  C8x C    17.9102  -21.0300
            17  C8x C    19.1025  -23.0588
            18  C1a C    14.0872  -17.8630
            19  C8x C    16.7373  -21.7153
            20  C8x C    17.9487  -23.7396
            21  C8y C    16.7568  -23.0666
            22  X   Cl   15.6094  -23.7585
            23  O6a O    24.9873  -17.1191 #-
            24  O6a O    23.7002  -19.3362
            25  O5a O    21.1290  -21.9649
            26  Z   Na   26.9719  -17.2204 #+
            27  O0  O    29.4191  -21.3993
            28  O0  O    29.4191  -21.3993
            29  O0  O    29.4191  -21.3993
BOND        27
            1     6   7 2
            2     6   8 1
            3     6   9 1
            4     7   1 1
            5     7  10 1
            6     8   2 1
            7     8  11 1
            8     9  12 2
            9    10  13 2
            10   11  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   17  20 2
            17   19  21 2
            18   21  22 1
            19   12  13 1
            20   20  21 1
            21    4   5 1
            22    4  23 1
            23    5   1 1
            24    4  24 2
            25    1   2 2
            26    2   3 1
            27   11  25 2
BRACKET     1    27.5100  -22.1900   27.5100  -20.3000
            1    29.8200  -20.3000   29.8200  -22.1900
            1  3
  ORIGINAL  1   27
  REPEAT    1   28  29
///
ENTRY       D02111                      Drug
NAME        Pentazocine lactate (USP);
            Talwin (TN)
FORMULA     C19H27NO. C3H6O3
EXACT_MASS  375.241
MOL_WEIGHT  375.5017
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AD01
            Chemical structure group: DG00819
            Product (DG00819): D00498<JP> D02227<JP>
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Benzomorphan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 17146-95-1
            PubChem: 7849172
            LigandBox: D02111
            NIKKAJI: J349.622H
ATOM        27
            1   O1a O    36.9967  -17.3156
            2   C1c C    38.2132  -18.0180
            3   C6a C    39.4297  -17.3156
            4   O6a O    40.6462  -18.0180
            5   C1a C    38.2132  -19.4227
            6   O6a O    39.4297  -15.9109
            7   C1z C    27.3967  -19.1883
            8   C8y C    27.3967  -17.8418
            9   C1y C    28.6015  -19.8969
            10  C1a C    26.2628  -19.8261
            11  C1x C    28.6015  -18.5505
            12  C8x C    26.2628  -17.2040
            13  C8y C    28.6015  -17.2040
            14  C1y C    29.7354  -19.1883
            15  C1x C    30.8692  -18.5505
            16  C8y C    26.2628  -15.8575
            17  C1x C    29.7354  -17.9126
            18  C8x C    28.6015  -15.8575
            19  N1y N    30.8692  -19.8969
            20  C8x C    27.4676  -15.2197
            21  O1a O    25.1289  -15.2197
            22  C1b C    32.2919  -19.8969
            23  C2b C    33.0069  -21.1349
            24  C1a C    28.6213  -21.3455
            25  C2c C    34.4244  -21.1348
            26  C1a C    35.1357  -22.3668
            27  C1a C    35.1378  -19.8989
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     7  11 1 #Up
            10    8  12 2
            11    8  13 1
            12    9  14 1
            13   11  15 1
            14   12  16 1
            15   13  17 1
            16   13  18 2
            17   14  19 1 #Up
            18   16  20 2
            19   16  21 1
            20   14  17 1
            21   15  19 1
            22   18  20 1
            23   19  22 1
            24   22  23 1
            25    9  24 1 #Down
            26   23  25 2
            27   25  26 1
            28   25  27 1
///
ENTRY       D02112                      Drug
NAME        Heparin sodium (JP18/USP/INN);
            Parnaparin sodium (INN);
            Liquemin sodium (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 3334
            ATC code: B01AB01 C05BA03 S01XA14
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
  DISEASE   Disseminated intravascular coagulation [DS:H01587]
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 7849173
            NIKKAJI: J209.198D
///
ENTRY       D02113                      Drug
NAME        Colestipol hydrochloride (USP);
            Colestid (TN)
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      ATC code: C10AC02
            Chemical structure group: DG00359
            Product (DG00359): D02113<US>
EFFICACY    Antihyperlipidemic, Bile acid sequestrant
  DISEASE   hypercholesterolemia [DS:H01635]
COMMENT     bile acid-binding resin
TARGET      Bile acid [CPD:C01558]
DBLINKS     CAS: 37296-80-3
            PubChem: 7849174
            ChEBI: 59602
///
ENTRY       D02114                      Drug
NAME        Hydroxychloroquine sulfate (JAN/USP);
            Plaquenil (TN)
FORMULA     C18H26ClN3O. H2SO4
EXACT_MASS  433.1438
MOL_WEIGHT  433.95
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3999
            ATC code: P01BA02
            Chemical structure group: DG01015
            Product (DG01015): D02114<JP/US>
EFFICACY    Antimalarial
  DISEASE   Malaria [DS:H00361]
            Discoid lupus erythematosus [DS:H01595]
            Systemic lupus erythematosus [DS:H00080]
            Rheumatoid arthritis [DS:H00630]
COMMENT     Aminoquinoline derivative
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 747-36-4
            PubChem: 7849175
            LigandBox: D02114
            NIKKAJI: J244.815G
ATOM        28
            1   S4a S    35.3817  -16.5587
            2   O1d O    33.9825  -16.5587
            3   O1d O    36.7810  -16.5587
            4   O1d O    35.3817  -15.1594
            5   O1d O    35.3817  -17.9579
            6   N1b N    27.9259  -13.6586
            7   C1c C    29.1334  -12.9646
            8   C1b C    30.3405  -13.6644
            9   C1a C    29.1392  -11.5648
            10  C1b C    31.5540  -12.9703
            11  C1b C    32.7552  -13.6703
            12  N1c N    33.9685  -12.9821
            13  C1b C    35.1757  -13.6819
            14  C1b C    33.9743  -11.5822
            15  C1b C    36.3833  -12.9878
            16  C1a C    35.1816  -10.8882
            17  C8y C    27.9236  -15.0841
            18  C8y C    26.6906  -15.7937
            19  C8y C    26.6886  -17.1897
            20  N5x N    27.8966  -17.8895
            21  C8x C    29.1297  -17.1800
            22  C8x C    29.1317  -15.7839
            23  C8x C    25.4815  -15.0956
            24  C8x C    24.2725  -15.7937
            25  C8y C    24.2725  -17.1897
            26  C8x C    25.4815  -17.8878
            27  X   Cl   23.0615  -17.8890
            28  O1a O    37.6097  -13.6988
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   12  14 1
            13   13  15 1
            14   14  16 1
            15    6  17 1
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   17  22 2
            22   18  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  19 1
            27   25  27 1
            28   15  28 1
///
ENTRY       D02115                      Drug
NAME        Methotrexate sodium;
            Trexall (TN);
            Rasuvo (TN)
FORMULA     C20H21N8O5. Na
EXACT_MASS  476.1533
MOL_WEIGHT  476.4211
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      ATC code: L01BA01 L04AX03
            Chemical structure group: DG00681
            Product (DG00681): D00142<JP/US> D02115<US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Choriocarcinoma [DS:H00028]
            Breast cancer [DS:H00031]
            Epidermoid cancers of the head and neck [DS:H02420]
            Mycosis fungoides [DS:H01463]
            Lung cancer [DS:H00013 H00014]
            Non-Hodgkin's lymphomas [DS:H02418]
            Psoriasis [DS:H01656]
            Rheumatoid arthritis [DS:H00630]
            Juvenile rheumatoid arthritis [DS:H01672]
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 15475-56-6
            PubChem: 7849176
            LigandBox: D02115
            NIKKAJI: J399.785E
ATOM        34
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500 #-
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
            34  Z   Na   43.9600  -18.6200 #+
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2
///
ENTRY       D02116                      Drug
NAME        Histrelin acetate;
            Vantas (TN);
            Supprelin (TN)
FORMULA     C66H86N18O12. C2H4O2. H2O
EXACT_MASS  1400.699
MOL_WEIGHT  1401.5697
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE05
            Chemical structure group: DG00733
            Product (DG00733): D02116<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
  DISEASE   Prostate cancer [DS:H00024]
            Central precocious puberty [DS:H02018]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     PubChem: 7849177
            ChEBI: 63530
            LigandBox: D02116
ATOM        101
            1   C6a C    43.7148  -24.1887
            2   C1a C    44.9295  -24.8900
            3   O6a O    42.5000  -24.8900
            4   O6a O    43.7148  -22.7861
            5   O0  O    39.3057  -25.0156
            6   C8y C    18.8342  -16.1027
            7   C8y C    19.3243  -14.7725
            8   C1b C    17.6440  -16.8029
            9   C8x C    19.9544  -16.9429
            10  C8y C    20.6546  -14.7725
            11  C8x C    18.6242  -13.5822
            12  C1c C    17.6440  -18.2032
            13  N4x N    21.1447  -16.1728
            14  C8x C    21.3547  -13.6522
            15  C8x C    19.3243  -12.3920
            16  N1b N    16.4537  -18.9033
            17  C5a C    18.8342  -18.9033
            18  C8x C    20.7246  -12.3920
            19  C5a C    15.2635  -18.2032
            20  N1b N    20.0945  -18.2032
            21  O5a O    18.8342  -20.3036
            22  C1c C    14.0732  -18.9033
            23  O5a O    15.2635  -16.8029
            24  C1c C    21.2847  -18.9033
            25  C1b C    14.0732  -20.3036
            26  N1b N    12.8130  -18.2032
            27  C5a C    22.4750  -18.2032
            28  C1b C    21.2847  -20.3036
            29  C8y C    15.2635  -21.0038
            30  C5a C    11.6227  -18.9033
            31  N1b N    23.6652  -18.9033
            32  O5a O    22.4750  -16.8029
            33  O1a O    22.4750  -21.0038
            34  C8x C    16.5237  -20.4436
            35  N5x N    15.2635  -22.4041
            36  C1y C    10.4325  -18.2032
            37  O5a O    11.6227  -20.3036
            38  C1c C    24.8555  -18.2032
            39  N4x N    17.4339  -21.3538
            40  C8x C    16.8038  -22.6141
            41  C1x C     9.2422  -18.7633
            42  N1x N    10.4325  -16.8029
            43  C1b C    24.8555  -16.8029
            44  C5a C    26.1157  -18.9033
            45  C1x C     8.2620  -17.7131
            46  C5x C     8.9622  -16.5228
            47  C8y C    26.1157  -16.1027
            48  N1b N    27.3060  -18.2032
            49  O5a O    26.1157  -20.3036
            50  O5x O     8.4020  -15.2626
            51  C8x C    27.3060  -16.8029
            52  C8x C    26.1157  -14.7024
            53  C1c C    28.4962  -18.9033
            54  C8x C    28.4962  -16.1027
            55  C8x C    27.3060  -14.0723
            56  C5a C    29.6865  -18.2032
            57  C8y C    28.4962  -14.7024
            58  N1b N    30.8767  -18.9033
            59  O5a O    29.6865  -16.8029
            60  O1a O    29.6865  -14.0723
            61  C1c C    32.0670  -18.2032
            62  C5a C    33.3272  -18.9033
            63  C1b C    32.0670  -16.8029
            64  N1b N    34.5175  -18.2032
            65  O5a O    33.3272  -20.3036
            66  C1c C    33.3272  -16.1027
            67  C1c C    35.7077  -18.9033
            68  C1a C    33.3272  -14.7024
            69  C1a C    34.5175  -16.8029
            70  C5a C    36.8980  -18.2032
            71  C1b C    35.7077  -20.3036
            72  N1y N    38.0882  -18.9033
            73  O5a O    36.8980  -16.8029
            74  C1b C    34.5175  -21.0038
            75  C1y C    39.4885  -18.9033
            76  C1x C    37.7381  -20.2336
            77  C1b C    34.5175  -22.4041
            78  C1x C    39.9786  -20.2336
            79  C5a C    40.7488  -18.2032
            80  C1x C    38.8584  -21.0038
            81  N1b N    33.3272  -23.1042
            82  N1b N    41.9390  -18.9033
            83  O5a O    40.7488  -16.8029
            84  C2c C    32.0670  -22.4041
            85  N1a N    30.8767  -23.1042
            86  N2a N    32.0670  -21.0038
            87  C1b C    28.4962  -20.7937
            88  C8y C    27.3060  -21.4939
            89  C8x C    25.9757  -21.0738
            90  N4y N    25.2055  -22.2640
            91  C8x C    26.0457  -23.3142
            92  N5x N    27.3060  -22.8942
            93  C1b C    23.8052  -22.2640
            94  C8y C    23.1051  -23.5243
            95  C8x C    21.7048  -23.5243
            96  C8x C    21.0047  -24.7845
            97  C8x C    21.7748  -25.9748
            98  C8x C    23.1751  -25.9748
            99  C8x C    23.8753  -24.7145
            100 C1b C    43.1293  -18.2032
            101 C1a C    44.3195  -18.9033
BOND        106
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     6   7 1
            5     6   8 1
            6     6   9 2
            7     7  10 2
            8     7  11 1
            9     8  12 1
            10    9  13 1
            11   10  14 1
            12   11  15 2
            13   12  16 1 #Up
            14   12  17 1
            15   14  18 2
            16   16  19 1
            17   17  20 1
            18   17  21 2
            19   22  19 1 #Down
            20   19  23 2
            21   20  24 1
            22   22  25 1
            23   22  26 1
            24   24  27 1
            25   24  28 1 #Down
            26   25  29 1
            27   26  30 1
            28   27  31 1
            29   27  32 2
            30   28  33 1
            31   29  34 2
            32   29  35 1
            33   36  30 1 #Down
            34   30  37 2
            35   31  38 1
            36   34  39 1
            37   35  40 2
            38   36  41 1
            39   36  42 1
            40   38  43 1 #Up
            41   38  44 1
            42   41  45 1
            43   42  46 1
            44   43  47 1
            45   44  48 1
            46   44  49 2
            47   46  50 2
            48   47  51 2
            49   47  52 1
            50   48  53 1
            51   51  54 1
            52   52  55 2
            53   53  56 1
            54   54  57 2
            55   56  58 1
            56   56  59 2
            57   57  60 1
            58   58  61 1
            59   61  62 1
            60   61  63 1 #Up
            61   62  64 1
            62   62  65 2
            63   63  66 1
            64   64  67 1
            65   66  68 1
            66   66  69 1
            67   67  70 1
            68   67  71 1 #Down
            69   70  72 1
            70   70  73 2
            71   71  74 1
            72   72  75 1
            73   72  76 1
            74   74  77 1
            75   75  78 1
            76   75  79 1 #Down
            77   76  80 1
            78   77  81 1
            79   79  82 1
            80   79  83 2
            81   81  84 1
            82   84  85 1
            83   84  86 2
            84   10  13 1
            85   15  18 1
            86   39  40 1
            87   45  46 1
            88   55  57 1
            89   78  80 1
            90   53  87 1 #Up
            91   87  88 1
            92   88  89 2
            93   89  90 1
            94   90  91 1
            95   91  92 2
            96   88  92 1
            97   90  93 1
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  97  98 1
            103  98  99 2
            104  94  99 1
            105  82 100 1
            106 100 101 1
///
ENTRY       D02117                      Drug
NAME        Sermorelin acetate (USAN);
            Sermorelin acetate hydrate;
            Geref (TN)
FORMULA     C149H246N44O42S. (C2H4O2)x. xH2O
REMARK      ATC code: H01AC04 V04CD03
            Chemical structure group: DG00494
EFFICACY    Diagnostic (pituitary function determination), Growth hormone releasing hormone receptor agonist
COMMENT     Growth hormone releasing hormone (GH-RH) analog
TARGET      GHRHR [HSA:2692] [KO:K04584]
DBLINKS     CAS: 114466-38-5
            PubChem: 7849178
ATOM        241
            1   C1c C    23.4751   -8.5780
            2   C1b C    23.4751   -9.9514
            3   N1b N    22.2542   -7.8692
            4   C5a C    24.6961   -7.8692
            5   C8y C    24.7072  -10.6491
            6   C5a C    21.0550   -8.5780
            7   N1b N    25.8953   -8.5669
            8   O5a O    24.6961   -6.4954
            9   C8x C    24.7072  -12.0121
            10  C8x C    25.8953   -9.9407
            11  C1c C    19.8447   -7.8910
            12  O5a O    21.0550   -9.9514
            13  C1c C    27.1056   -7.8692
            14  C8x C    25.8953  -12.7098
            15  C8x C    27.1056  -10.6055
            16  N1b N    18.6236   -8.5780
            17  C1c C    19.8339   -6.4954
            18  C5a C    28.3047   -8.5669
            19  C1c C    27.1056   -6.4736
            20  C8x C    27.1056  -12.0121
            21  C5a C    17.4245   -7.9020
            22  C1b C    21.0550   -5.8087
            23  C1a C    18.6236   -5.8087
            24  N1b N    29.5150   -7.8584
            25  O5a O    28.3047   -9.9296
            26  C1a C    28.3047   -5.7869
            27  O1a O    25.8735   -5.7869
            28  C1c C    16.2146   -8.5887
            29  O5a O    17.4245   -6.5172
            30  C1a C    21.0924   -4.4351
            31  C1c C    30.7360   -8.5344
            32  N1b N    14.9936   -7.9020
            33  C1a C    16.2146   -9.9731
            34  C5a C    31.9459   -7.8584
            35  C1b C    30.7360   -9.9296
            36  C5a C    13.7941   -8.5887
            37  N1b N    33.1451   -8.5233
            38  O5a O    31.9459   -6.4736
            39  C5a C    31.9677  -10.6055
            40  C1c C    12.5842   -7.9128
            41  O5a O    13.7941   -9.9842
            42  C1c C    34.3661   -7.8473
            43  N1a N    31.9677  -11.9574
            44  O5a O    33.1561   -9.9296
            45  N1b N    11.3631   -8.5887
            46  C1b C    12.5842   -6.5172
            47  C5a C    35.5871   -8.5233
            48  C1b C    34.3661   -6.4736
            49  C5a C    10.1639   -7.9128
            50  C6a C    13.7941   -5.8305
            51  N1b N    36.7755   -7.8473
            52  O5a O    35.5282   -9.9188
            53  O1a O    35.5871   -5.7761
            54  C1c C     8.9538   -8.5998
            55  O5a O    10.1529   -6.5283
            56  O6a O    14.9936   -6.5172
            57  O6a O    13.7941   -4.4351
            58  C1c C    37.9965   -8.5233
            59  N1b N     7.7545   -7.9128
            60  C1a C     8.9538   -9.9949
            61  C1b C    39.1957   -7.8473
            62  C5a C    37.9965   -9.9188
            63  C5a C     6.5335   -8.6216
            64  C8y C    39.1957   -6.4410
            65  N1b N    39.2286  -10.5947
            66  O5a O    36.7755  -10.5947
            67  C1c C     5.3126   -7.9239
            68  O5a O     6.5335   -9.9949
            69  C8x C    40.4167   -5.7651
            70  C8x C    37.9965   -5.7651
            71  C1c C    39.1957  -12.9586
            72  C1b C     5.3126   -6.5501
            73  N1a N     4.1134   -8.6216
            74  C8x C    40.4167   -4.3589
            75  C8x C    37.9965   -4.3915
            76  C5a C    37.9965  -13.6564
            77  C1b C    40.4059  -13.6564
            78  C8y C     6.5335   -5.8523
            79  C8y C    39.1957   -3.6719
            80  N1b N    37.9965  -15.0300
            81  O5a O    36.7647  -12.9586
            82  C1b C    40.4167  -15.0300
            83  C8x C     7.7545   -6.5283
            84  C8x C     6.5225   -4.4569
            85  O1a O    39.1957   -2.2984
            86  C1c C    36.7755  -15.7389
            87  C1b C    41.6377  -15.7278
            88  C8x C     8.9538   -5.8305
            89  C8x C     7.7220   -3.7702
            90  C5a C    35.5871  -15.0411
            91  C1b C    36.7755  -17.1233
            92  N1b N    41.6377  -17.1123
            93  C8y C     8.9538   -4.4461
            94  N1b N    34.3554  -15.7278
            95  O5a O    35.5546  -13.6564
            96  C1b C    37.9965  -17.8100
            97  C2c C    40.4167  -17.7882
            98  O1a O    10.1639   -3.7484
            99  C1c C    33.1343  -15.0193
            100 C1b C    38.0076  -19.1837
            101 N1a N    40.3795  -19.1837
            102 N2a N    39.2286  -17.1123
            103 C5a C    31.9133  -15.6734
            104 C1c C    33.0751  -13.6456
            105 C1b C    39.2286  -19.8814
            106 N1b N    30.7031  -14.9974
            107 O5a O    31.9022  -17.0905
            108 C1a C    34.2961  -12.9586
            109 C1a C    31.8541  -12.9368
            110 N1a N    39.1694  -21.2552
            111 C1c C    29.5039  -15.6734
            112 C5a C    28.2721  -14.9864
            113 C1b C    29.4932  -17.0797
            114 N1b N    27.0620  -15.6623
            115 O5a O    28.2829  -13.5909
            116 C1c C    28.2611  -17.7557
            117 C1b C    25.8628  -14.9646
            118 C1a C    27.0512  -17.0468
            119 C1a C    28.2503  -19.1400
            120 C5a C    24.6307  -15.6405
            121 N1b N    23.4533  -14.9427
            122 O5a O    24.6307  -17.0361
            123 C1c C    22.2105  -15.6187
            124 C5a C    21.0006  -14.9320
            125 C1b C    22.2105  -17.0361
            126 N1b N    19.7903  -15.6187
            127 O5a O    21.0006  -13.5366
            128 C1b C    21.0006  -17.7010
            129 C1c C    18.5911  -14.9320
            130 C5a C    20.9788  -19.0964
            131 C5a C    17.3702  -15.6187
            132 C1b C    18.5911  -13.5366
            133 N1a N    22.2105  -19.7724
            134 O5a O    19.7792  -19.7724
            135 N1b N    16.1599  -14.9320
            136 O5a O    17.3702  -17.0361
            137 C1c C    17.3702  -12.8606
            138 C1c C    14.9607  -15.6187
            139 C1a C    17.3702  -11.4650
            140 C1a C    16.1599  -13.5366
            141 C5a C    13.7505  -14.9320
            142 C1b C    14.9607  -17.0361
            143 N1b N    12.5295  -15.6187
            144 O5a O    13.7505  -13.5366
            145 O1a O    13.7397  -17.7120
            146 C1c C    11.3303  -14.9320
            147 C5a C    10.1092  -15.6187
            148 C1a C    11.3303  -13.5366
            149 N1b N     8.8994  -14.9320
            150 O5a O    10.1092  -17.0361
            151 C1c C     7.7002  -15.6187
            152 C5a C     7.7002  -17.0361
            153 C1b C     6.4791  -14.9320
            154 N1b N     6.4681  -17.7010
            155 O5a O     8.8994  -17.7120
            156 C1b C     6.4791  -13.5366
            157 C1c C     6.4681  -19.0964
            158 C1b C     5.2579  -12.8498
            159 C5a C     5.2579  -19.7724
            160 C1b C     7.7002  -19.7724
            161 N1b N     4.0587  -13.5366
            162 N1b N     5.2361  -21.1679
            163 O5a O     4.0369  -19.0857
            164 C1b C     8.8883  -19.0857
            165 C2c C     4.0369  -14.9320
            166 C1c C     6.4573  -21.8546
            167 C1b C    10.0985  -19.7616
            168 N1a N     2.8269  -15.6080
            169 N2a N     5.2361  -15.6187
            170 C5a C     6.4463  -23.2393
            171 C1b C     7.6673  -21.1679
            172 C1b C    11.3084  -19.0638
            173 N1b N     7.6565  -23.9371
            174 O5a O     5.2253  -23.9153
            175 C1c C     8.8665  -21.8546
            176 N1a N    12.5187  -19.7506
            177 C1c C     7.6565  -25.3216
            178 C1a C     8.8776  -23.2393
            179 C1a C    10.0985  -21.1679
            180 C5a C     8.8665  -26.0301
            181 C1b C     6.4244  -26.0083
            182 N1b N    10.0985  -25.3323
            183 O5a O     8.8665  -27.4475
            184 C1c C     6.4137  -27.4475
            185 C1c C    11.3303  -26.0412
            186 C1a C     5.1928  -28.1233
            187 C1a C     7.6455  -28.1341
            188 C5a C    12.5624  -25.3434
            189 C1b C    11.3084  -27.4582
            190 N1b N    13.7616  -26.0630
            191 O5a O    12.5624  -23.9371
            192 C1b C    12.5295  -28.1559
            193 C1c C    14.9717  -25.3652
            194 C5a C    12.5187  -29.5843
            195 C5a C    16.2035  -26.0737
            196 C1b C    14.9936  -23.9589
            197 N1a N    13.7397  -30.2821
            198 O5a O    11.2977  -30.2710
            199 N1b N    17.4245  -25.3760
            200 O5a O    16.2035  -27.4911
            201 C6a C    16.2146  -23.2611
            202 C1c C    18.6565  -26.0848
            203 O6a O    17.4245  -23.9697
            204 O6a O    16.2253  -21.8439
            205 C5a C    19.8883  -25.3978
            206 C1c C    18.6565  -27.4911
            207 N1b N    21.0986  -26.1066
            208 O5a O    19.8883  -23.9804
            209 C1b C    17.4138  -28.1888
            210 C1a C    19.8557  -28.2106
            211 C1c C    22.3085  -25.3760
            212 C1a C    17.4138  -29.6061
            213 C5a C    23.5405  -26.0737
            214 C1b C    22.2978  -23.9804
            215 N1b N    24.7508  -25.3434
            216 O5a O    23.5516  -27.4911
            217 C1b C    23.4969  -23.2611
            218 C1c C    25.9826  -26.0412
            219 S2a S    23.4862  -21.8439
            220 C5a C    27.1817  -25.3323
            221 C1b C    26.0044  -27.4582
            222 C1a C    24.7072  -21.1354
            223 N1b N    28.4245  -26.0301
            224 O5a O    27.1817  -23.9371
            225 O1a O    24.7834  -28.1777
            226 C1c C    29.6456  -25.3105
            227 C1b C    29.7048  -23.9042
            228 C5a C    30.8558  -25.9975
            229 C1b C    30.9151  -23.1846
            230 N1a N    32.0878  -25.2780
            231 O5a O    30.8777  -27.4149
            232 C1b C    30.9740  -21.7677
            233 N1b N    32.1731  -21.0588
            234 C2c C    32.1731  -19.6633
            235 N1a N    33.3834  -18.9222
            236 N2a N    30.9415  -18.9548
            237 C6a C    38.1500  -24.7800
            238 C1a C    39.3639  -25.4827
            239 O6a O    36.9419  -25.4827
            240 O6a O    38.1500  -23.3803
            241 O0  O    38.9900  -27.8600
BOND        241
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   19  27 1
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   28  32 1
            32   28  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 1
            45   40  46 1
            46   42  47 1
            47   42  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   50  57 2
            57   51  58 1
            58   54  59 1
            59   54  60 1
            60   58  61 1
            61   58  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 2
            66   63  67 1
            67   63  68 2
            68   64  69 2
            69   64  70 1
            70   65  71 1
            71   67  72 1
            72   67  73 1
            73   69  74 1
            74   70  75 2
            75   71  76 1
            76   71  77 1
            77   72  78 1
            78   74  79 2
            79   76  80 1
            80   76  81 2
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   79  85 1
            85   80  86 1
            86   82  87 1
            87   83  88 1
            88   84  89 2
            89   86  90 1
            90   86  91 1
            91   87  92 1
            92   88  93 2
            93   90  94 1
            94   90  95 2
            95   91  96 1
            96   92  97 1
            97   93  98 1
            98   94  99 1
            99   96 100 1
            100  97 101 1
            101  97 102 2
            102  99 103 1
            103  99 104 1
            104 100 105 1
            105 103 106 1
            106 103 107 2
            107 104 108 1
            108 104 109 1
            109 105 110 1
            110 106 111 1
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 112 115 2
            115 113 116 1
            116 114 117 1
            117 116 118 1
            118 116 119 1
            119 117 120 1
            120 120 121 1
            121 120 122 2
            122 121 123 1
            123 123 124 1
            124 123 125 1
            125 124 126 1
            126 124 127 2
            127 125 128 1
            128 126 129 1
            129 128 130 1
            130 129 131 1
            131 129 132 1
            132 130 133 1
            133 130 134 2
            134 131 135 1
            135 131 136 2
            136 132 137 1
            137 135 138 1
            138 137 139 1
            139 137 140 1
            140 138 141 1
            141 138 142 1
            142 141 143 1
            143 141 144 2
            144 142 145 1
            145 143 146 1
            146 146 147 1
            147 146 148 1
            148 147 149 1
            149 147 150 2
            150 149 151 1
            151 151 152 1
            152 151 153 1
            153 152 154 1
            154 152 155 2
            155 153 156 1
            156 154 157 1
            157 156 158 1
            158 157 159 1
            159 157 160 1
            160 158 161 1
            161 159 162 1
            162 159 163 2
            163 160 164 1
            164 161 165 1
            165 162 166 1
            166 164 167 1
            167 165 168 1
            168 165 169 2
            169 166 170 1
            170 166 171 1
            171 167 172 1
            172 170 173 1
            173 170 174 2
            174 171 175 1
            175 172 176 1
            176 173 177 1
            177 175 178 1
            178 175 179 1
            179 177 180 1
            180 177 181 1
            181 180 182 1
            182 180 183 2
            183 181 184 1
            184 182 185 1
            185 184 186 1
            186 184 187 1
            187 185 188 1
            188 185 189 1
            189 188 190 1
            190 188 191 2
            191 189 192 1
            192 190 193 1
            193 192 194 1
            194 193 195 1
            195 193 196 1
            196 194 197 1
            197 194 198 2
            198 195 199 1
            199 195 200 2
            200 196 201 1
            201 199 202 1
            202 201 203 1
            203 201 204 2
            204 202 205 1
            205 202 206 1
            206 205 207 1
            207 205 208 2
            208 206 209 1
            209 206 210 1
            210 207 211 1
            211 209 212 1
            212 211 213 1
            213 211 214 1
            214 213 215 1
            215 213 216 2
            216 214 217 1
            217 215 218 1
            218 217 219 1
            219 218 220 1
            220 218 221 1
            221 219 222 1
            222 220 223 1
            223 220 224 2
            224 221 225 1
            225 223 226 1
            226 226 227 1
            227 226 228 1
            228 227 229 1
            229 228 230 1
            230 228 231 2
            231 229 232 1
            232 232 233 1
            233 233 234 1
            234 234 235 1
            235 234 236 2
            236  15  20 1
            237  75  79 1
            238  89  93 1
            239 237 238 1
            240 237 239 1
            241 237 240 2
BRACKET     1    35.4900  -26.3200   35.4900  -22.6800
            1    40.6700  -22.6800   40.6700  -26.3200
            1  x
  ORIGINAL  1  237 238 239 240
  REPEAT    1 
            2    36.7500  -28.6300   36.7500  -27.0200
            2    39.7600  -27.0200   39.7600  -28.6300
            2  x
  ORIGINAL  2  241
  REPEAT    2 
///
ENTRY       D02118                      Drug
NAME        Glucagon hydrochloride;
            Glucagon monohydrochloride;
            Glucagen (TN);
            Glucagon (TN)
REMARK      Same as: C13651
            ATC code: H04AA01
            Chemical structure group: DG00511
            Product (DG00511): D00116<JP/US> D02118<US>
EFFICACY    Antidiabetic, Diagnostic aid, Glucagon receptor agonist
COMMENT     Treatment of severe hypoglycemic (low blood sugar) reactions which may occur in patients with diabetes mellitus treated with insulin.
TARGET      GCGR [HSA:2642] [KO:K04583]
INTERACTION  
DBLINKS     CAS: 28270-04-4
            PubChem: 7849179
            ChEBI: 34776
///
ENTRY       D02119                      Drug
NAME        Ampicillin sodium (JP18/USP);
            Omnipen-N (TN);
            Viccillin (TN)
FORMULA     C16H18N3O4S. Na
EXACT_MASS  371.0916
MOL_WEIGHT  371.3866
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C13652
            Therapeutic category: 6131
            ATC code: J01CA01 S01AA19
            Chemical structure group: DG00517
            Product (DG00517): D01251<JP/US> D02119<JP/US>
            Product (mixture): D02065<JP/US> D02502<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Bacterial endocarditis [DS:H00334]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 69-52-3
            PubChem: 7849180
            ChEBI: 34535
            LigandBox: D02119
            NIKKAJI: J4.868B
ATOM        25
            1   C1y C    28.4025  -14.8702
            2   C5x C    28.4025  -16.2751
            3   N1y N    29.8073  -16.2751
            4   C1y C    29.8073  -14.8702
            5   C1y C    31.1418  -16.6964
            6   C1z C    31.9845  -15.5725
            7   S2x S    31.1418  -14.4487
            8   C1a C    32.9680  -16.5559
            9   C1a C    32.9680  -14.5892
            10  C6a C    31.6334  -18.0309
            11  O6a O    33.0381  -18.0309 #-
            12  O6a O    30.7905  -19.1546
            13  N1b N    27.2084  -14.1678
            14  C5a C    26.0144  -14.8702
            15  O5x O    27.2084  -16.9774
            16  O5a O    26.0144  -16.2751
            17  C1c C    24.7949  -14.1727
            18  C8y C    23.6026  -14.8679
            19  N1a N    24.7949  -12.7715
            20  C8x C    22.3890  -14.1673
            21  C8x C    21.1757  -14.8679
            22  C8x C    21.1757  -16.2692
            23  C8x C    22.3890  -16.9698
            24  C8x C    23.6026  -16.2692
            25  Z   Na   34.5800  -18.0600 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
///
ENTRY       D02120            Mixture   Drug
NAME        Citric acid monohydrate and potassium bicarbonate;
            K-lyte (TN)
COMPONENT   Citric acid monohydrate [DR:D01222], Potassium bicarbonate [DR:D02077]
EFFICACY    Supplement (potassium)
DBLINKS     PubChem: 7849181
            LigandBox: D02120
///
ENTRY       D02121                      Drug
NAME        Ceftibuten hydrate (JP18);
            Ceftibuten dihydrate;
            Cedax (TN);
            Seftem (TN)
FORMULA     C15H14N4O6S2. 2H2O
EXACT_MASS  446.0566
MOL_WEIGHT  446.4554
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      ATC code: J01DD14
            Chemical structure group: DG00583
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Pharyngitis and tonsillitis [DS:H01424]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 118081-34-8
            PubChem: 7849182
            ChEBI: 34618
            LigandBox: D02121
            NIKKAJI: J1.628.850K
ATOM        29
            1   C1y C    28.3778  -19.7733
            2   N1y N    28.3778  -21.1641
            3   C2y C    29.5824  -21.8594
            4   C2x C    30.7869  -21.1641
            5   C1x C    30.7869  -19.7733
            6   S2x S    29.5824  -19.0777
            7   C1y C    26.9869  -19.7733
            8   C5x C    26.9869  -21.1641
            9   N1b N    25.7825  -19.0777
            10  C5a C    24.5778  -19.7733
            11  O5a O    24.5778  -21.1641
            12  O5x O    25.7825  -21.8594
            13  C2c C    23.3732  -19.0777
            14  C8y C    22.1494  -19.7848
            15  C8x C    21.0254  -18.9431
            16  S2x S    19.8734  -19.7517
            17  C8y C    20.2862  -21.0971
            18  N5x N    21.6934  -21.1203
            19  C2b C    23.3731  -17.6655
            20  C6a C    29.5824  -23.2730
            21  O6a O    28.3739  -23.9706
            22  O6a O    30.8034  -23.9778
            23  N1a N    19.4304  -22.2351
            24  C1b C    24.5855  -16.9655
            25  C6a C    24.5856  -15.5401
            26  O6a O    25.7864  -14.8469
            27  O6a O    23.3615  -14.8331
            28  O0  O    24.1373  -23.4406
            29  O0  O    24.1373  -23.4406
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 2
            24   20  22 1
            25   17  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 2
            29   25  27 1
BRACKET     1    22.1200  -24.2200   22.1200  -22.5400
            1    24.6400  -22.5400   24.6400  -24.2200
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D02122                      Drug
NAME        Tetracycline hydrochloride (JP18/USP);
            Bristacycline (TN)
FORMULA     C22H24N2O8. HCl
EXACT_MASS  480.1299
MOL_WEIGHT  480.8955
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Therapeutic category: 2399 2634 6152
            ATC code: A01AB13 D06AA04 J01AA07 S01AA09 S02AA08 S03AA02
            Chemical structure group: DG00005
            Product (DG00005): D02122<JP/US>
            Product (mixture): D04865<JP> D10245<US>
EFFICACY    Antibacterial, Amebicide, Antirickettsial, Protein biosynthesis inhibitor
  DISEASE   Rocky Mountain spotted fever [DS:H00323]
            Typhus group infections [DS:H00322]
            Q fever [DS:H00310]
            Psittacosis [DS:H00350]
            Chlamydial conjunctivitis [DS:H01627]
            Trachoma [DS:H00349]
            Lymphogranuloma venereum [DS:H00348]
            Granuloma inguinale [DS:H01415]
            Relapsing fever [DS:H00427]
            Bartonellosis [DS:H00326]
            Chancroid [DS:H00305]
            Tularemia [DS:H00312]
            Plague [DS:H00297]
            Cholera [DS:H00110]
            Brucellosis [DS:H00325]
            Infections due to Campylobacter fetus [DS:H00321]
            Amebiasis [DS:H00360]
            Severe acne [DS:H01445]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Vincent's infection [DS:H01440]
            Anthrax [DS:H00328]
            Actinomycosis [DS:H01325]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 64-75-5
            PubChem: 7849183
            ChEBI: 35006
            LigandBox: D02122
            NIKKAJI: J231.288C
ATOM        33
            1   C1y C    26.1816  -17.5899
            2   C1z C    26.1641  -18.9900
            3   C1x C    24.9807  -16.8809
            4   C1y C    27.4061  -16.9103
            5   C2y C    24.9515  -19.6756
            6   C5x C    27.3652  -19.7048
            7   O1a O    26.1465  -20.3845
            8   C1y C    23.7621  -17.5665
            9   C2y C    28.6013  -17.6251
            10  N1c N    27.4236  -15.5100
            11  C2y C    23.7504  -18.9666
            12  O1a O    24.9455  -21.0816
            13  C2y C    28.6538  -19.0252
            14  O5x O    27.3418  -21.1050
            15  C1z C    22.5493  -16.8634
            16  O1a O    29.8258  -16.9455
            17  C1a C    28.6481  -14.8247
            18  C1a C    26.2226  -14.7894
            19  C5x C    22.5376  -19.6639
            20  C5a C    29.7847  -19.7401
            21  C8y C    21.3366  -17.5605
            22  C1a C    22.5551  -15.4632
            23  C8y C    21.3306  -18.9608
            24  O5x O    22.5376  -21.0700
            25  N1a N    31.0092  -19.0605
            26  O5a O    29.7672  -21.1461
            27  C8x C    20.1239  -16.8575
            28  C8y C    20.1239  -19.6639
            29  C8x C    18.9053  -17.5605
            30  C8x C    18.9053  -18.9608
            31  O1a O    21.3365  -16.1632
            32  O1a O    20.1239  -21.0639
            33  X   Cl   33.8800  -17.3600
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30    8  11 1
            31    9  13 2
            32   21  23 1
            33   29  30 2
            34   15  31 1 #Up
            35   28  32 1
///
ENTRY       D02123                      Drug
NAME        Trovafloxacin mesylate (USAN);
            Trovan (TN)
FORMULA     C20H15F3N4O3. CH4SO3
EXACT_MASS  512.0977
MOL_WEIGHT  512.459
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA13
            Chemical structure group: DG00625
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 147059-75-4
            PubChem: 7849184
            ChEBI: 77568
            LigandBox: D02123
            NIKKAJI: J612.892K
ATOM        35
            1   C8y C    20.8546  -15.7456
            2   N4y N    22.0442  -16.4454
            3   C8y C    20.8546  -14.3460
            4   N5x N    19.5949  -16.4454
            5   C8y C    22.0442  -17.8450
            6   C8x C    23.2339  -15.7456
            7   C8y C    21.9743  -13.6462
            8   C8x C    19.5949  -13.6462
            9   C8y C    18.4052  -15.7456
            10  C8y C    23.3039  -18.5448
            11  C8x C    20.8546  -18.5448
            12  C8y C    23.2339  -14.3460
            13  O5x O    21.9743  -12.2465
            14  C8y C    18.4052  -14.3460
            15  N1y N    17.2156  -16.5154
            16  C8x C    23.3039  -20.0144
            17  X   F    24.4936  -17.8450
            18  C8x C    20.8546  -19.9444
            19  C6a C    24.4236  -13.6462
            20  X   F    17.2156  -13.6462
            21  C8y C    22.0442  -20.6442
            22  O6a O    25.6133  -14.3460
            23  O6a O    24.4236  -12.2465
            24  X   F    22.0442  -22.1138
            25  C1x C    15.9097  -16.0116
            26  C1y C    15.0272  -17.0979
            27  C1y C    15.7875  -18.2730
            28  C1x C    17.2100  -17.9130
            29  C1y C    14.3464  -18.2649
            30  N1a N    13.1307  -18.9585
            31  S4a S    29.0420  -17.0056
            32  O1d O    29.0420  -15.6059
            33  O1d O    29.0420  -18.4052
            34  O1d O    30.4416  -17.0056
            35  C1a C    27.6424  -17.0056
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   26  29 1
            33   29  27 1
            34   29  30 1 #Down
            35   31  32 2
            36   31  33 2
            37   31  34 1
            38   31  35 1
///
ENTRY       D02124                      Drug
NAME        Penciclovir sodium (USAN)
FORMULA     C10H14N5O3. Na
EXACT_MASS  275.0994
MOL_WEIGHT  275.2396
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: D06BB06 J05AB13
            Chemical structure group: DG00408
            Product (DG00408): D05407<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 97845-62-0
            PubChem: 7849185
            LigandBox: D02124
ATOM        19
            1   C8y C    25.2000  -17.4300
            2   C8y C    25.2000  -16.0300
            3   N4y N    23.8000  -17.8500
            4   N4x N    26.3900  -18.2000
            5   N5x N    23.8700  -15.6100
            6   C8y C    26.3900  -15.4000
            7   C8x C    23.0300  -16.7300
            8   C8y C    27.6500  -17.5000
            9   N5x N    27.6500  -16.1000
            10  O5x O    26.3900  -14.0000
            11  N1a N    28.7700  -18.2700
            12  C1b C    23.8000  -19.2500
            13  C1b C    22.6100  -19.9500
            14  C1c C    21.4200  -19.2500
            15  C1b C    20.2300  -19.9500
            16  C1b C    21.4200  -17.8500
            17  O1a O    20.2300  -17.1500
            18  O1a O    19.0400  -19.2500 #-
            19  Z   Na   16.4500  -19.7400 #+
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    5   7 2
            12    8   9 2
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       D02125                      Drug
NAME        Chloroquine phosphate (USP);
            Aralen (TN)
FORMULA     C18H26ClN3. 2H3PO4
EXACT_MASS  515.1353
MOL_WEIGHT  515.8625
REMARK      ATC code: P01BA01
            Chemical structure group: DG01014
            Product (DG01014): D02125<US>
EFFICACY    Antimalarial, Amebicide
  DISEASE   Malaria [DS:H00361]
            Amebiasis [DS:H00360]
COMMENT     Aminoquinoline derivative
INTERACTION  
DBLINKS     CAS: 50-63-5
            PubChem: 7849186
            LigandBox: D02125
            NIKKAJI: J231.234D
ATOM        32
            1   P1b P    29.7482  -17.6335
            2   O1c O    29.7482  -16.2345
            3   O1c O    28.3494  -17.6335
            4   O1c O    31.1473  -17.6335
            5   O1c O    29.7482  -19.0325
            6   N1b N    22.7560  -14.2251
            7   C1c C    23.9642  -13.5307
            8   C1b C    25.1722  -14.2309
            9   C1a C    23.9700  -12.1300
            10  C1b C    26.3863  -13.5364
            11  C1b C    27.5884  -14.2368
            12  N1c N    28.8024  -13.5482
            13  C1b C    30.0104  -14.2484
            14  C1b C    28.7381  -12.1474
            15  C1a C    31.2186  -13.5539
            16  C1a C    29.9463  -11.4530
            17  C8y C    22.7537  -15.6517
            18  C8y C    21.5199  -16.3617
            19  C8y C    21.5179  -17.7586
            20  N5x N    22.7267  -18.4588
            21  C8x C    23.9605  -17.7489
            22  C8x C    23.9625  -16.3519
            23  C8x C    20.3101  -15.6632
            24  C8x C    19.1003  -16.3617
            25  C8y C    19.1003  -17.7586
            26  C8x C    20.3101  -18.4571
            27  X   Cl   17.8885  -18.4583
            28  P1b P    29.7482  -17.6335
            29  O1c O    29.7482  -16.2345
            30  O1c O    28.3494  -17.6335
            31  O1c O    31.1473  -17.6335
            32  O1c O    29.7482  -19.0325
BOND        31
            1     6   7 1
            2     7   8 1
            3     7   9 1
            4     8  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    12  14 1
            9    13  15 1
            10   14  16 1
            11    6  17 1
            12   17  18 1
            13   18  19 2
            14   19  20 1
            15   20  21 2
            16   21  22 1
            17   17  22 2
            18   18  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  19 1
            23   25  27 1
            24    1   2 2
            25    1   3 1
            26    1   4 1
            27    1   5 1
            28   28  29 2
            29   28  30 1
            30   28  31 1
            31   28  32 1
BRACKET     1    27.0200  -19.5300   27.0200  -15.4700
            1    32.4100  -15.4700   32.4100  -19.5300
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   28  29  30  31  32
///
ENTRY       D02126                      Drug
NAME        Primaquine phosphate (JAN/USP);
            Primaquine (TN)
FORMULA     C15H21N3O. 2H3PO4
EXACT_MASS  455.1223
MOL_WEIGHT  455.3371
REMARK      Therapeutic category: 6419
            ATC code: P01BA03
            Chemical structure group: DG01016
            Product (DG01016): D02126<JP/US>
EFFICACY    Antimalarial
  DISEASE   Vivax malaria [DS:H00361]
COMMENT     Aminoquinoline derivative
INTERACTION  
DBLINKS     CAS: 63-45-6
            PubChem: 7849187
            LigandBox: D02126
            NIKKAJI: J237.754C
ATOM        29
            1   C8y C    15.4933  -16.0766
            2   C8x C    15.4933  -17.4766
            3   C8y C    16.7058  -18.1766
            4   C8y C    17.9181  -17.4766
            5   C8y C    17.9181  -16.0766
            6   C8x C    16.7058  -15.3766
            7   N5x N    19.1305  -18.1766
            8   C8x C    20.3430  -17.4766
            9   C8x C    20.3430  -16.0766
            10  C8x C    19.1305  -15.3766
            11  O2a O    14.2809  -15.3766
            12  C1a C    14.2800  -13.9766
            13  N1b N    16.7067  -19.5766
            14  C1c C    17.9195  -20.2757
            15  C1b C    19.1323  -19.5766
            16  C1b C    20.3448  -20.2765
            17  C1b C    21.5572  -19.5766
            18  N1a N    22.7695  -20.2765
            19  C1a C    17.9195  -21.6765
            20  P1b P    27.8598  -17.2899
            21  O1c O    27.8598  -15.8899
            22  O1c O    26.4599  -17.2899
            23  O1c O    29.2598  -17.2899
            24  O1c O    27.8598  -18.6898
            25  P1b P    27.8598  -17.2899
            26  O1c O    27.8598  -15.8899
            27  O1c O    26.4599  -17.2899
            28  O1c O    29.2598  -17.2899
            29  O1c O    27.8598  -18.6898
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    3  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  19 1
            21   20  21 2
            22   20  22 1
            23   20  23 1
            24   20  24 1
            25   25  26 2
            26   25  27 1
            27   25  28 1
            28   25  29 1
BRACKET     1    24.8500  -19.6000   24.8500  -15.1200
            1    30.8700  -15.1200   30.8700  -19.6000
            1  2
  ORIGINAL  1   20  21  22  23  24
  REPEAT    1   25  26  27  28  29
///
ENTRY       D02127                      Drug
NAME        Piperazine citrate (USP);
            Piperazine citrate hydrate;
            Bryrel (TN)
FORMULA     (C6H8O7)2. (C4H10N2)3. xH2O
REMARK      ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 41372-10-5
            PubChem: 7849188
            LigandBox: D02127
ATOM        45
            1   C1x C    13.6600  -18.7740
            2   C1x C    13.6600  -20.1751
            3   N1x N    14.8733  -20.8756
            4   C1x C    16.0867  -20.1751
            5   C1x C    16.0867  -18.7740
            6   N1x N    14.8733  -18.0735
            7   O6a O    21.4368  -19.7548
            8   C6a C    22.6501  -19.0542
            9   C1b C    23.8635  -19.7548
            10  C1d C    25.0768  -19.0542
            11  C1b C    26.2901  -19.7548
            12  O6a O    22.6501  -17.6534
            13  O1a O    24.3762  -17.8409
            14  C6a C    25.7773  -17.8409
            15  O6a O    27.1808  -17.8408
            16  O6a O    25.0871  -16.6457
            17  C6a C    26.2901  -21.1558
            18  O6a O    25.0620  -21.8649
            19  O6a O    27.4885  -21.8478
            20  O0  O    33.9766  -19.6146
            21  C1x C    13.6600  -18.7740
            22  C1x C    13.6600  -20.1751
            23  N1x N    14.8733  -20.8756
            24  C1x C    16.0867  -20.1751
            25  C1x C    16.0867  -18.7740
            26  N1x N    14.8733  -18.0735
            27  C1x C    13.6600  -18.7740
            28  C1x C    13.6600  -20.1751
            29  N1x N    14.8733  -20.8756
            30  C1x C    16.0867  -20.1751
            31  C1x C    16.0867  -18.7740
            32  N1x N    14.8733  -18.0735
            33  O6a O    21.4368  -19.7548
            34  C6a C    22.6501  -19.0542
            35  C1b C    23.8635  -19.7548
            36  C1d C    25.0768  -19.0542
            37  C1b C    26.2901  -19.7548
            38  C6a C    26.2901  -21.1558
            39  O6a O    25.0620  -21.8649
            40  O6a O    27.4885  -21.8478
            41  O1a O    24.3762  -17.8409
            42  C6a C    25.7773  -17.8409
            43  O6a O    27.1808  -17.8408
            44  O6a O    25.0871  -16.6457
            45  O6a O    22.6501  -17.6534
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7    21  22 1
            8    22  23 1
            9    23  24 1
            10   24  25 1
            11   25  26 1
            12   21  26 1
            13   27  28 1
            14   28  29 1
            15   29  30 1
            16   30  31 1
            17   31  32 1
            18   27  32 1
            19    7   8 1
            20    8   9 1
            21    9  10 1
            22   10  11 1
            23    8  12 2
            24   10  13 1
            25   10  14 1
            26   14  15 2
            27   14  16 1
            28   11  17 1
            29   17  18 2
            30   17  19 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   34  45 2
            36   36  41 1
            37   36  42 1
            38   42  43 2
            39   42  44 1
            40   37  38 1
            41   38  39 2
            42   38  40 1
BRACKET     1    11.7600  -22.5400   11.7600  -16.0300
            1    17.7100  -16.0300   17.7100  -22.5400
            1  3
  ORIGINAL  1    1   2   3   4   5   6
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32
            2    19.4600  -23.3800   19.4600  -15.0500
            2    29.6100  -15.0500   29.6100  -23.3800
            2  2
  ORIGINAL  2    7   8   9  10  11  17  18  19  13  14  15  16  12
  REPEAT    2   33  34  35  36  37  38  39  40  41  42  43  44  45
            3    31.5000  -20.7900   31.5000  -18.1300
            3    34.7900  -18.1300   34.7900  -20.7900
            3  x
  ORIGINAL  3   20
  REPEAT    3 
///
ENTRY       D02128            Mixture   Drug
NAME        Difenoxin hydrochloride and atropine sulfate;
            Motofen (TN)
COMPONENT   Difenoxin hydrochloride [DR:D11583], Atropine sulfate [DR:D02069]
REMARK      Product: D02128<US>
EFFICACY    Antiperistaltic
DBLINKS     PubChem: 7849189
            LigandBox: D02128
///
ENTRY       D02129                      Drug
NAME        Doxycycline hyclate (USP);
            Doxycycline hydrochloride hydrate (JP18);
            Doryx (TN);
            Lymepak (TN);
            Periostat (TN);
            Vibra-tabs (TN)
FORMULA     (C22H24N2O8)2. 2HCl. C2H6O. H2O
EXACT_MASS  1024.3123
MOL_WEIGHT  1025.8747
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Therapeutic category: 6152
            ATC code: A01AB22 J01AA02
            Chemical structure group: DG00008
            Product (DG00008): D00307<US> D02129<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Rocky Mountain spotted fever [DS:H00323]
            Typhus fever [DS:H00322]
            Q fever [DS:H00310]
            Rickettsial pox [DS:H02379]
            Lymphogranuloma venereum [DS:H00348]
            Granuloma inguinale [DS:H01415]
            Gonorrhea [DS:H00315]
            Chancroid [DS:H00305]
            Psittacosis [DS:H00350]
            Relapsing fever [DS:H00427]
            Plague [DS:H00297]
            Tularemia [DS:H00312]
            Cholera [DS:H00110]
            Campylobacter fetus infections [DS:H00321]
            Brucellosis [DS:H00325]
            Bartonellosis [DS:H00326]
            Trachoma [DS:H00349]
            Anthrax [DS:H00328]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Listeriosis [DS:H00332]
            Vincent's infection [DS:H01440]
            Actinomycosis [DS:H01325]
            Amebiasis [DS:H00360]
            Malaria [DS:H00361]
            Lyme disease [DS:H00353]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 24390-14-5
            PubChem: 7849190
            ChEBI: 34730
            LigandBox: D02129
            NIKKAJI: J1.592.539F
ATOM        70
            1   C1a C    37.7489  -12.8084
            2   C1b C    38.9644  -12.1088
            3   O1a O    40.1800  -12.8084
            4   C1y C    27.9308  -15.6197
            5   C1z C    27.9590  -16.9683
            6   C1y C    29.1130  -14.9598
            7   C1y C    26.7715  -14.9311
            8   C2y C    26.7429  -17.6341
            9   C5x C    29.0729  -17.6626
            10  C2y C    30.2664  -15.6541
            11  C1y C    25.5893  -15.5968
            12  C2y C    25.6479  -16.9510
            13  O1a O    26.7372  -18.9940
            14  C2y C    30.2549  -17.0028
            15  O5x O    29.0252  -19.0227
            16  O1a O    31.4603  -14.9943
            17  C1y C    24.4188  -14.9138
            18  C5x C    24.4073  -17.6283
            19  C5a C    31.4200  -17.7029
            20  C8y C    23.2479  -15.5854
            21  C8y C    23.2422  -16.9453
            22  O5x O    24.4073  -18.9824
            23  N1a N    32.6080  -17.0372
            24  O5a O    31.4482  -19.0628
            25  C8x C    22.0598  -14.9081
            26  C8y C    22.0657  -17.6226
            27  C8x C    20.8891  -15.5910
            28  C8x C    20.8891  -16.9510
            29  O1a O    22.0657  -18.9824
            30  C1a C    24.4240  -13.2010
            31  N1c N    29.1354  -12.7712
            32  C1a C    30.3355  -12.1044
            33  C1a C    27.9578  -12.0654
            34  O1a O    26.7614  -13.2147
            35  O1a O    27.9056  -18.3392
            36  X   Cl   38.8478  -15.3293
            37  O0  O    39.5477  -17.8490
            38  C1y C    27.9308  -15.6197
            39  C1z C    27.9590  -16.9683
            40  C2y C    26.7429  -17.6341
            41  C2y C    25.6479  -16.9510
            42  C5x C    24.4073  -17.6283
            43  C8y C    23.2422  -16.9453
            44  C8y C    22.0657  -17.6226
            45  C8x C    20.8891  -16.9510
            46  C8x C    20.8891  -15.5910
            47  C8x C    22.0598  -14.9081
            48  C8y C    23.2479  -15.5854
            49  C1y C    24.4188  -14.9138
            50  C1y C    25.5893  -15.5968
            51  C1y C    26.7715  -14.9311
            52  O1a O    26.7614  -13.2147
            53  C1a C    24.4240  -13.2010
            54  O1a O    22.0657  -18.9824
            55  O5x O    24.4073  -18.9824
            56  O1a O    26.7372  -18.9940
            57  C5x C    29.0729  -17.6626
            58  C2y C    30.2549  -17.0028
            59  C5a C    31.4200  -17.7029
            60  N1a N    32.6080  -17.0372
            61  O5a O    31.4482  -19.0628
            62  C2y C    30.2664  -15.6541
            63  O1a O    31.4603  -14.9943
            64  C1y C    29.1130  -14.9598
            65  N1c N    29.1354  -12.7712
            66  C1a C    30.3355  -12.1044
            67  C1a C    27.9578  -12.0654
            68  O5x O    29.0252  -19.0227
            69  O1a O    27.9056  -18.3392
            70  X   Cl   38.8478  -15.3293
BOND        72
            1     1   2 1
            2     2   3 1
            3     8  12 2
            4     8  13 1
            5     9  14 1
            6     9  15 2
            7    10  16 1
            8    11  17 1
            9    12  18 1
            10   14  19 1
            11   17  20 1
            12   18  21 1
            13   18  22 2
            14   19  23 1
            15   19  24 2
            16   20  25 1
            17   21  26 1
            18   25  27 2
            19   26  28 2
            20   26  29 1
            21   10  14 2
            22   11  12 1
            23   20  21 2
            24   27  28 1
            25   17  30 1 #Down
            26    6  31 1 #Down
            27    4   5 1
            28   31  32 1
            29    4   6 1
            30   31  33 1
            31    4   7 1
            32    5   8 1
            33    5   9 1
            34    7  34 1 #Down
            35    6  10 1
            36    5  35 1 #Down
            37    7  11 1
            38   40  41 2
            39   40  56 1
            40   57  58 1
            41   57  68 2
            42   62  63 1
            43   50  49 1
            44   41  42 1
            45   58  59 1
            46   49  48 1
            47   42  43 1
            48   42  55 2
            49   59  60 1
            50   59  61 2
            51   48  47 1
            52   43  44 1
            53   47  46 2
            54   44  45 2
            55   44  54 1
            56   62  58 2
            57   50  41 1
            58   48  43 2
            59   46  45 1
            60   49  53 1 #Down
            61   64  65 1 #Down
            62   38  39 1
            63   65  66 1
            64   38  64 1
            65   65  67 1
            66   38  51 1
            67   39  40 1
            68   39  57 1
            69   51  52 1 #Down
            70   64  62 1
            71   39  69 1 #Down
            72   51  50 1
BRACKET     1    20.0900  -19.8800   20.0900  -10.9900
            1    34.3700  -10.9900   34.3700  -19.8800
            1  2
  ORIGINAL  1    4   5   8  12  18  21  26  28  27  25  20  17  11  35   7  36
            1   30  29  22  13   9  14  19  23  24  10  16   6  31  32  33  15
            1   37  34
  REPEAT    1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71
            1   72  73
            2    37.1700  -16.1700   37.1700  -14.4200
            2    39.7600  -14.4200   39.7600  -16.1700
            2  2
  ORIGINAL  2   38
  REPEAT    2   74
///
ENTRY       D02130                      Drug
NAME        Tropisetron (INN);
            Navoban (TN)
FORMULA     C17H20N2O2
EXACT_MASS  284.1525
MOL_WEIGHT  284.3529
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
REMARK      Same as: C13666
            ATC code: A04AA03
            Chemical structure group: DG00062
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 89565-68-4
            PubChem: 7849191
            ChEBI: 32269
            PDB-CCD: TKT
            LigandBox: D02130
            NIKKAJI: J22.211I
ATOM        21
            1   O7a O    32.6488  -10.2991
            2   C1y C    31.5372   -9.6321
            3   C1x C    30.5590   -8.1648
            4   C1x C    30.5590   -9.1875
            5   C1y C    29.1362   -8.1648
            6   C1y C    29.0472   -9.1875
            7   N1y N    28.2913   -7.2311
            8   C1x C    28.1135   -8.7428
            9   C1x C    27.5800   -9.8100
            10  C1a C    28.2963   -5.9092
            11  C7a C    34.0746  -10.2754
            12  C8y C    34.7959   -9.0483
            13  O6a O    34.7566  -11.5486
            14  C8y C    36.1753   -8.9956
            15  C8y C    36.4849   -7.6457
            16  N4x N    35.2968   -6.9342
            17  C8x C    34.2529   -7.8442
            18  C8x C    37.2030   -9.9512
            19  C8x C    38.5444   -9.5390
            20  C8x C    38.8540   -8.1891
            21  C8x C    37.8264   -7.2336
BOND        24
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     6   7 1
            8     8   9 1
            9     2   1 1 #Down
            10    2   3 1
            11    7  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 2
            20   14  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   15  21 2
///
ENTRY       D02131            Mixture   Drug
NAME        Tegafur and uracil;
            Uftoral (TN)
FORMULA     C8H9FN2O3. C4H4N2O2
EXACT_MASS  312.087
MOL_WEIGHT  312.2538
COMPONENT   Uracil [DR:D00027], Tegafur [DR:D01244]
REMARK      Therapeutic category: 4229
            ATC code: L01BC53
            Product: D02131<JP>
EFFICACY    Antineoplastic, Antimetabolite
INTERACTION  
DBLINKS     CAS: 74578-38-4
            PubChem: 7849192
            LigandBox: D02131
            NIKKAJI: J356.722B
ATOM        22
            1   N4x N    29.1891  -16.3160
            2   C8y C    27.9706  -15.6225
            3   C8y C    29.1891  -17.7209
            4   C8x C    26.7699  -16.3220
            5   O5x O    27.9706  -14.2233
            6   N4x N    27.9823  -18.4263
            7   O5x O    30.4074  -18.4147
            8   C8x C    26.7699  -17.7268
            9   C1y C    20.0900  -18.4100
            10  O2x O    18.9700  -17.6400
            11  C1x C    19.6700  -19.7400
            12  C1x C    17.8500  -18.4100
            13  C1x C    18.2700  -19.7400
            14  N4y N    21.4900  -17.6400
            15  C8y C    22.6800  -18.3400
            16  C8x C    21.4900  -16.2400
            17  N4x N    23.9400  -17.6400
            18  O5x O    22.6800  -19.7400
            19  C8y C    22.7500  -15.5400
            20  C8y C    23.9400  -16.3100
            21  O5x O    25.0600  -15.6100
            22  X   F    22.7500  -14.2100
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   8 1
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  13 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 2
            19   17  20 1
            20   20  21 2
            21   19  20 1
            22   19  22 1
            23    9  14 1
///
ENTRY       D02132                      Drug
NAME        Clindamycin hydrochloride (JP18/USP);
            Cleocin hydrochloride (TN);
            Dalacin (TN)
FORMULA     C18H33ClN2O5S. HCl
EXACT_MASS  460.1565
MOL_WEIGHT  461.444
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Same as: C13684
            Therapeutic category: 6112
            ATC code: D10AF01 G01AA10 J01FF01
            Chemical structure group: DG00435
            Product (DG00435): D01073<JP/US> D01990<US> D02132<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Infections due to susceptible strains of streptococci [DS:H00333]
            Infections due to susceptible strains of staphylococci [DS:H01175]
COMMENT     Semisynthetic lincosamide
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 21462-39-5
            PubChem: 7849193
            ChEBI: 176915 3745
            LigandBox: D02132
            NIKKAJI: J388.860F
ATOM        28
            1   C1y C    21.6107  -15.6792
            2   C1y C    21.6107  -17.0811
            3   C1y C    22.8257  -17.7820
            4   C1y C    24.0407  -17.0811
            5   C1y C    24.0407  -15.6792
            6   O2x O    22.8257  -14.9783
            7   S2a S    25.2556  -14.9783
            8   C1a C    25.2556  -13.5765
            9   O1a O    25.2556  -17.7820
            10  O1a O    22.8257  -19.1840
            11  O1a O    20.3958  -17.7820
            12  C1c C    20.3958  -14.9783
            13  N1b N    19.1808  -15.6792
            14  C1c C    20.3958  -13.5765
            15  X   Cl   19.1808  -12.8755
            16  C1a C    21.6107  -12.8755
            17  C5a C    17.9659  -14.9783
            18  C1y C    16.7509  -15.6792
            19  O5a O    17.9659  -13.5765
            20  N1y N    15.6247  -14.8842
            21  C1x C    14.5053  -15.7071
            22  C1y C    14.9522  -17.0367
            23  C1x C    16.3361  -17.0298
            24  C1a C    15.6247  -13.4842
            25  C1b C    14.2583  -18.2527
            26  C1b C    12.8802  -18.2598
            27  C1a C    12.1821  -19.4837
            28  X   Cl   12.0400  -15.5400
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1 #Up
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
///
ENTRY       D02133            Mixture   Drug
NAME        Naphazoline hydrochloride and pheniramine maleate;
            Naphcon-A (TN)
COMPONENT   Naphazoline hydrochloride [DR:D00743], Pheniramine maleate [DR:D01174]
REMARK      ATC code: S01GA51
EFFICACY    Anti-inflammatory (ophthalmic)
DBLINKS     PubChem: 7849194
            LigandBox: D02133
///
ENTRY       D02134                      Drug
NAME        Azithromycin hydrate (JP18);
            Azithromycin dihydrate;
            Zithromac (TN);
            Zmax (TN);
            Azimycin (TN)
FORMULA     C38H72N2O12. 2H2O
EXACT_MASS  784.5297
MOL_WEIGHT  785.015
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01875  15-Membered ring macrolide antibiotic
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 1317 6149
            ATC code: J01FA10 S01AA26
            Chemical structure group: DG00606
            Product (DG00606): D07486<US> D02134<JP/US> D06390<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Urethritis due to Chlamydia trachomatis [DS:H00347]
            Disseminated Mycobacterium avium complex (MAC) disease [DS:H01458]
TARGET      50S ribosomal subunit
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 117772-70-0
            PubChem: 7849195
            ChEBI: 34546
            LigandBox: D02134
            NIKKAJI: J1.893.284I
ATOM        54
            1   C1y C    24.7580  -16.6914
            2   C1y C    23.5463  -17.3176
            3   O2a O    26.3209  -17.6570
            4   C1z C    24.8046  -15.3624
            5   C1y C    23.5462  -18.6405
            6   C1a C    22.7374  -16.2886
            7   C1y C    27.6732  -16.8903
            8   C1x C    24.0087  -14.7889
            9   C1a C    25.9698  -15.9186
            10  O1a O    25.9815  -14.6425
            11  O2a O    24.2837  -20.5664
            12  C1y C    22.3930  -19.2846
            13  C1y C    28.3990  -18.1312
            14  O2x O    28.3873  -15.6375
            15  C1y C    24.4887  -13.5242
            16  C1y C    25.8876  -21.2806
            17  C7x C    21.2690  -18.5879
            18  C1a C    22.3637  -20.6075
            19  C1y C    29.8333  -18.1195
            20  O1a O    27.6849  -19.3841
            21  C1y C    29.8273  -15.6375
            22  C1x C    23.6926  -12.7049
            23  C1a C    25.5074  -12.9684
            24  C1x C    25.8876  -22.7265
            25  O2x O    27.1289  -20.5664
            26  O7x O    21.2925  -17.2650
            27  O6a O    20.3146  -19.5655
            28  C1x C    30.5415  -16.8786
            29  N1c N    30.5532  -19.3664
            30  C1a C    30.5415  -14.3907
            31  N1y N    22.4751  -12.6639
            32  C1z C    27.1289  -23.4407
            33  C1y C    28.3755  -21.2806
            34  C1y C    20.1627  -16.5917
            35  C1a C    31.9173  -20.2738
            36  C1a C    31.8469  -18.6699
            37  C1y C    21.3219  -13.2902
            38  C1a C    22.5041  -11.2941
            39  C1y C    28.3755  -22.7265
            40  O2a O    27.1172  -24.7754
            41  C1a C    29.6166  -20.5664
            42  C1z C    20.1511  -15.2630
            43  C1b C    19.0038  -17.2124
            44  C1y C    21.3160  -14.6308
            45  C1a C    20.1628  -12.6112
            46  O1a O    29.6166  -23.4407
            47  C1a C    28.2703  -25.4544
            48  C1a C    18.8634  -15.7723
            49  O1a O    19.0038  -14.1742
            50  C1a C    18.9744  -18.5410
            51  O1a O    22.4633  -15.3039
            52  C1a C    25.9163  -24.1408
            53  O0  O    35.0000  -23.3800
            54  O0  O    35.0000  -23.3800
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up
BRACKET     1    33.1100  -24.4300   33.1100  -22.4700
            1    35.4200  -22.4700   35.4200  -24.4300
            1  2
  ORIGINAL  1   53
  REPEAT    1   54
///
ENTRY       D02135            Mixture   Drug
NAME        Levodopa and benserazide hydrochloride;
            Madopar (TN)
COMPONENT   Levodopa [DR:D00059], Benserazide hydrochloride [DR:D01653]
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: N04BA02
            Product: D02135<JP>
EFFICACY    Antiparkinsonian
INTERACTION  
DBLINKS     PubChem: 7849196
            LigandBox: D02135
///
ENTRY       D02136            Mixture   Drug
NAME        Ampicillin and dicloxacillin sodium
COMPONENT   Ampicillin [DR:D00204], Dicloxacillin sodium [DR:D02137]
REMARK      ATC code: J01CA51 J01CR50 J01RA01
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 7849197
            LigandBox: D02136
///
ENTRY       D02137                      Drug
NAME        Dicloxacillin sodium (USP);
            Dicloxacillin sodium hydrate (JP18);
            Dycill (TN)
FORMULA     C19H16Cl2N3O5S. Na. H2O
EXACT_MASS  509.0191
MOL_WEIGHT  510.3235
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C13756
            ATC code: J01CF01
            Chemical structure group: DG00540
            Product (DG00540): D02137<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 13412-64-1
            PubChem: 7849198
            ChEBI: 52019
            LigandBox: D02137
            NIKKAJI: J1.592.002E
ATOM        32
            1   C1y C    12.1800  -22.4700
            2   C5x C    12.1800  -23.8700
            3   N1y N    13.5800  -23.8700
            4   C1y C    13.5800  -22.4700
            5   C1y C    14.9100  -24.2900
            6   C1z C    15.7500  -23.1700
            7   S2x S    14.9100  -22.0500
            8   C1a C    16.7300  -24.1500
            9   C1a C    16.7300  -22.1900
            10  C6a C    15.4000  -25.6900
            11  O6a O    16.8000  -25.6900 #-
            12  O6a O    14.5600  -26.8100
            13  N1b N    10.9900  -21.7700
            14  C5a C     9.8000  -22.4700
            15  O5x O    10.9900  -24.5700
            16  O5a O     9.8000  -23.8700
            17  C8y C     8.5400  -21.7700
            18  C8y C     8.5400  -20.3700
            19  O2x O     7.2085  -19.9374
            20  N5x N     6.3856  -21.0700
            21  C8y C     7.2085  -22.2026
            22  C8y C     7.2085  -24.8626
            23  C8y C     6.0027  -25.5588
            24  C8x C     6.0026  -26.9588
            25  C8x C     7.2150  -27.6588
            26  C8x C     8.4209  -26.9627
            27  C8y C     8.4209  -25.5627
            28  C1a C     9.6726  -19.5471
            29  X   Cl    4.7996  -24.8640
            30  X   Cl    9.6230  -24.8685
            31  Z   Na   18.4100  -25.7600 #+
            32  O0  O    18.6900  -27.5800
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1
///
ENTRY       D02138                      Drug
NAME        Colistin sulfate (JP18/USP);
            Coly-Mycin S;
            Colymycin S (TN)
FORMULA     (C52H97N16O13R)2. 5H2SO4
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      Same as: C13768
            ATC code: A07AA10 J01XB01
            Chemical structure group: DG00087
            Product (DG00087): D02049<JP/US>
            Product (mixture): D02139<US>
EFFICACY    Antibacterial, Cell membrane function inhibitor
COMMENT     Polypeptide
            R: See Colistin sulfate [CPD:C13768]
TARGET      Lipopolysaccharide
INTERACTION  
DBLINKS     CAS: 1264-72-8
            PubChem: 7849199
            ChEBI: 37943
            NIKKAJI: J203.505G
ATOM        189
            1   S4a S    43.7884  -14.0613
            2   O1d O    43.7884  -15.4667
            3   O1d O    45.1939  -14.0613
            4   O1d O    43.7884  -12.6557
            5   O1d O    42.3830  -14.0613
            6   C1c C    29.0933  -19.7038
            7   C1a C    30.3008  -20.4028
            8   O1a O    27.8786  -20.4028
            9   C1c C    25.4494  -11.7267
            10  N1b N    25.4494  -13.1319
            11  N1b N    27.8786  -11.7267
            12  C5a C    26.6711  -11.0275
            13  C5a C    30.3008  -11.7267
            14  C1c C    29.0933  -11.0275
            15  C1c C    32.7300  -11.7267
            16  N1b N    31.5153  -11.0275
            17  C5a C    24.2419  -13.8239
            18  C1c C    24.2419  -15.2222
            19  C1b C    25.4494  -15.9281
            20  C1b C    25.4494  -17.3264
            21  N1b N    26.6711  -18.0184
            22  C5a C    27.8786  -17.3264
            23  C1c C    29.0933  -18.0184
            24  N1b N    30.3008  -17.3264
            25  C5a C    31.5153  -18.0184
            26  C1c C    32.7300  -17.3264
            27  O5a O    26.6711   -9.6294
            28  C1c C    35.1522  -11.7267
            29  C1b C    33.9376  -11.0275
            30  C1b C    29.0933   -9.3494
            31  C5a C    32.7300  -13.1319
            32  C1a C    36.3666  -11.0275
            33  C1a C    35.1522  -13.1319
            34  O5a O    31.5153  -13.8239
            35  C1c C    30.3008   -8.6503
            36  C1a C    31.5648   -9.3494
            37  C1a C    30.3008   -7.2098
            38  O5a O    30.3008  -13.1319
            39  C1b C    24.2419  -11.0275
            40  O5a O    23.0274  -13.1319
            41  N1b N    23.0274  -15.9281
            42  O5a O    27.8786  -15.9281
            43  O5a O    31.5153  -19.4238
            44  N1b N    32.7300  -15.9281
            45  C5a C    34.1281  -15.9281
            46  N1b N    33.9376  -13.8239
            47  C1c C    34.8271  -14.7560
            48  C1b C    36.2253  -14.7560
            49  C1b C    33.9376  -18.0184
            50  C1b C    33.9376  -19.4238
            51  N1a N    35.1522  -20.1228
            52  C1b C    24.2419   -9.6294
            53  N1a N    23.0274   -8.9303
            54  C5a C    21.8198  -15.2222
            55  C1c C    20.6053  -15.9281
            56  N1b N    19.3978  -15.2222
            57  C5a C    18.1831  -15.9281
            58  C1c C    16.9615  -15.2222
            59  N1b N    15.7541  -15.9281
            60  C5a C    14.5394  -15.2222
            61  C1c C    13.3319  -15.9281
            62  N1b N    12.1172  -15.2222
            63  C5a C    10.9098  -15.9281
            64  C1b C     9.6951  -15.2222
            65  C1b C     8.4876  -15.9281
            66  C1b C     7.2660  -15.2222
            67  C1b C     6.0515  -15.9281
            68  C1c C     4.8439  -15.2222
            69  C1b C     3.6292  -15.9281
            70  R   R     2.4217  -15.2222
            71  O5a O    21.8198  -13.8239
            72  C1b C    20.6053  -17.3264
            73  O5a O    18.1831  -17.3264
            74  C1c C    16.9615  -13.4739
            75  C1a C    15.7541  -12.7819
            76  O1a O    18.1831  -12.7819
            77  O5a O    14.5394  -13.8239
            78  C1b C    13.3319  -17.3264
            79  O5a O    10.9098  -17.3264
            80  C1a C     4.8439  -13.8239
            81  C1b C    19.3978  -18.0184
            82  N1a N    19.3978  -19.4238
            83  C1b C    12.1172  -18.0184
            84  N1a N    12.1172  -19.4238
            85  O5a O    34.8271  -17.1357
            86  C1b C    36.9404  -15.9936
            87  N1a N    38.3596  -15.9936
            88  S4a S    43.7884  -14.0613
            89  O1d O    43.7884  -15.4667
            90  O1d O    45.1939  -14.0613
            91  O1d O    43.7884  -12.6557
            92  O1d O    42.3830  -14.0613
            93  S4a S    43.7884  -14.0613
            94  O1d O    43.7884  -15.4667
            95  O1d O    45.1939  -14.0613
            96  O1d O    43.7884  -12.6557
            97  O1d O    42.3830  -14.0613
            98  S4a S    43.7884  -14.0613
            99  O1d O    43.7884  -15.4667
            100 O1d O    45.1939  -14.0613
            101 O1d O    43.7884  -12.6557
            102 O1d O    42.3830  -14.0613
            103 S4a S    43.7884  -14.0613
            104 O1d O    43.7884  -15.4667
            105 O1d O    45.1939  -14.0613
            106 O1d O    43.7884  -12.6557
            107 O1d O    42.3830  -14.0613
            108 C1c C    29.0933  -19.7038
            109 C1a C    30.3008  -20.4028
            110 O1a O    27.8786  -20.4028
            111 C1c C    29.0933  -18.0184
            112 C5a C    27.8786  -17.3264
            113 O5a O    27.8786  -15.9281
            114 N1b N    26.6711  -18.0184
            115 C1b C    25.4494  -17.3264
            116 C1b C    25.4494  -15.9281
            117 C1c C    24.2419  -15.2222
            118 N1b N    23.0274  -15.9281
            119 C5a C    21.8198  -15.2222
            120 C1c C    20.6053  -15.9281
            121 N1b N    19.3978  -15.2222
            122 C5a C    18.1831  -15.9281
            123 C1c C    16.9615  -15.2222
            124 N1b N    15.7541  -15.9281
            125 C5a C    14.5394  -15.2222
            126 C1c C    13.3319  -15.9281
            127 N1b N    12.1172  -15.2222
            128 C5a C    10.9098  -15.9281
            129 C1b C     9.6951  -15.2222
            130 C1b C     8.4876  -15.9281
            131 C1b C     7.2660  -15.2222
            132 C1b C     6.0515  -15.9281
            133 C1c C     4.8439  -15.2222
            134 C1b C     3.6292  -15.9281
            135 R   R     2.4217  -15.2222
            136 C1a C     4.8439  -13.8239
            137 O5a O    10.9098  -17.3264
            138 C1b C    13.3319  -17.3264
            139 C1b C    12.1172  -18.0184
            140 N1a N    12.1172  -19.4238
            141 O5a O    14.5394  -13.8239
            142 C1c C    16.9615  -13.4739
            143 C1a C    15.7541  -12.7819
            144 O1a O    18.1831  -12.7819
            145 O5a O    18.1831  -17.3264
            146 C1b C    20.6053  -17.3264
            147 C1b C    19.3978  -18.0184
            148 N1a N    19.3978  -19.4238
            149 O5a O    21.8198  -13.8239
            150 C5a C    24.2419  -13.8239
            151 O5a O    23.0274  -13.1319
            152 N1b N    25.4494  -13.1319
            153 C1c C    25.4494  -11.7267
            154 C1b C    24.2419  -11.0275
            155 C1b C    24.2419   -9.6294
            156 N1a N    23.0274   -8.9303
            157 C5a C    26.6711  -11.0275
            158 O5a O    26.6711   -9.6294
            159 N1b N    27.8786  -11.7267
            160 C1c C    29.0933  -11.0275
            161 C1b C    29.0933   -9.3494
            162 C1c C    30.3008   -8.6503
            163 C1a C    31.5648   -9.3494
            164 C1a C    30.3008   -7.2098
            165 C5a C    30.3008  -11.7267
            166 O5a O    30.3008  -13.1319
            167 N1b N    31.5153  -11.0275
            168 C1c C    32.7300  -11.7267
            169 C1b C    33.9376  -11.0275
            170 C1c C    35.1522  -11.7267
            171 C1a C    36.3666  -11.0275
            172 C1a C    35.1522  -13.1319
            173 C5a C    32.7300  -13.1319
            174 O5a O    31.5153  -13.8239
            175 N1b N    33.9376  -13.8239
            176 C1c C    34.8271  -14.7560
            177 C5a C    34.1281  -15.9281
            178 N1b N    32.7300  -15.9281
            179 C1c C    32.7300  -17.3264
            180 C5a C    31.5153  -18.0184
            181 N1b N    30.3008  -17.3264
            182 O5a O    31.5153  -19.4238
            183 C1b C    33.9376  -18.0184
            184 C1b C    33.9376  -19.4238
            185 N1a N    35.1522  -20.1228
            186 O5a O    34.8271  -17.1357
            187 C1b C    36.2253  -14.7560
            188 C1b C    36.9404  -15.9936
            189 N1a N    38.3596  -15.9936
BOND        184
            1     1   2 2
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5    88  89 2
            6    88  90 1
            7    88  91 2
            8    88  92 1
            9    93  94 2
            10   93  95 1
            11   93  96 2
            12   93  97 1
            13   98  99 2
            14   98 100 1
            15   98 101 2
            16   98 102 1
            17  103 104 2
            18  103 105 1
            19  103 106 2
            20  103 107 1
            21    6   7 1
            22    6   8 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   12  27 2
            28   28  29 1
            29   15  29 1
            30   14  30 1
            31   15  31 1
            32   28  32 1
            33   28  33 1
            34   31  34 2
            35   30  35 1
            36   35  36 1
            37   35  37 1
            38   13  38 2
            39    9  39 1
            40   17  40 2
            41   18  41 1
            42   22  42 2
            43   25  43 2
            44   26  44 1
            45   44  45 1
            46   31  46 1
            47   45  47 1
            48   46  47 1
            49   47  48 1
            50   26  49 1
            51   49  50 1
            52   50  51 1
            53   39  52 1
            54   52  53 1
            55   41  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   54  71 2
            73   55  72 1
            74   57  73 2
            75   58  74 1
            76   74  75 1
            77   74  76 1
            78   60  77 2
            79   61  78 1
            80   63  79 2
            81   68  80 1
            82   72  81 1
            83   81  82 1
            84   78  83 1
            85   83  84 1
            86   45  85 2
            87    9  10 1
            88   11  12 1
            89    9  12 1
            90   13  14 1
            91   11  14 1
            92   15  16 1
            93   13  16 1
            94   10  17 1
            95   17  18 1
            96   18  19 1
            97   19  20 1
            98   20  21 1
            99   21  22 1
            100   6  23 1
            101  48  86 1
            102  86  87 1
            103 108 109 1
            104 108 110 1
            105 112 111 1
            106 111 181 1
            107 181 180 1
            108 180 179 1
            109 157 158 2
            110 170 169 1
            111 168 169 1
            112 160 161 1
            113 168 173 1
            114 170 171 1
            115 170 172 1
            116 173 174 2
            117 161 162 1
            118 162 163 1
            119 162 164 1
            120 165 166 2
            121 153 154 1
            122 150 151 2
            123 117 118 1
            124 112 113 2
            125 180 182 2
            126 179 178 1
            127 178 177 1
            128 173 175 1
            129 177 176 1
            130 175 176 1
            131 176 187 1
            132 179 183 1
            133 183 184 1
            134 184 185 1
            135 154 155 1
            136 155 156 1
            137 118 119 1
            138 119 120 1
            139 120 121 1
            140 121 122 1
            141 122 123 1
            142 123 124 1
            143 124 125 1
            144 125 126 1
            145 126 127 1
            146 127 128 1
            147 128 129 1
            148 129 130 1
            149 130 131 1
            150 131 132 1
            151 132 133 1
            152 133 134 1
            153 134 135 1
            154 119 149 2
            155 120 146 1
            156 122 145 2
            157 123 142 1
            158 142 143 1
            159 142 144 1
            160 125 141 2
            161 126 138 1
            162 128 137 2
            163 133 136 1
            164 146 147 1
            165 147 148 1
            166 138 139 1
            167 139 140 1
            168 177 186 2
            169 153 152 1
            170 159 157 1
            171 153 157 1
            172 165 160 1
            173 159 160 1
            174 168 167 1
            175 165 167 1
            176 152 150 1
            177 150 117 1
            178 117 116 1
            179 116 115 1
            180 115 114 1
            181 114 112 1
            182 108 111 1
            183 187 188 1
            184 188 189 1
BRACKET     1    41.1600  -16.4500   41.1600  -11.5500
            1    46.3400  -11.4800   46.3400  -16.3800
            1  5
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   88  89  90  91  92  93  94  95  96  97  98  99 100 101 102 103
            1  104 105 106 107
            2     2.2400  -21.1400    2.2400   -6.3700
            2    39.7600   -6.3700   39.7600  -21.1400
            2  2
  ORIGINAL  2    6   7   8  23  22  42  21  20  19  18  41  54  55  56  57  58
            2   59  60  61  62  63  64  65  66  67  68  69  70  80  79  78  83
            2   84  77  74  75  76  73  72  81  82  71  17  40  10   9  39  52
            2   53  12  27  11  14  30  35  36  37  13  38  16  15  29  28  32
            2   33  31  34  46  47  45  44  26  25  24  43  49  50  51  85  48
            2   86  87
  REPEAT    2  108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123
            2  124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139
            2  140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155
            2  156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
            2  172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187
            2  188 189
///
ENTRY       D02139            Mixture   Drug
NAME        Hydrocortisone acetate, neomycin sulfate, colistin sulfate and thonzonium bromide;
            Coly-Mycin S (TN)
COMPONENT   Hydrocortisone acetate [DR:D00165], Neomycin sulfate [DR:D01618], Colistin sulfate [DR:D02138], Thonzonium bromide [DR:D02140]
REMARK      ATC code: S02CA03
            Product: D02139<US>
EFFICACY    Anti-infective
DBLINKS     PubChem: 7849200
///
ENTRY       D02140                      Drug
NAME        Thonzonium bromide (USAN);
            Tonzonium bromide (INN);
            Thonzide (TN)
FORMULA     C32H55N4O. Br
EXACT_MASS  590.3559
MOL_WEIGHT  591.7093
REMARK      Product (mixture): D02139<US>
EFFICACY    Detergent
TARGET      V-ATPase [KO:K02148]
DBLINKS     CAS: 553-08-2
            PubChem: 7849201
            LigandBox: D02140
            NIKKAJI: J244.631F
ATOM        38
            1   C8x C    12.1989  -18.9634
            2   C8y C    12.1989  -17.5641
            3   C8x C    13.4117  -16.8645
            4   C8x C    14.6243  -17.5641
            5   C8y C    14.6243  -18.9634
            6   C8x C    13.4117  -19.6630
            7   C1b C    15.8370  -19.6630
            8   N1c N    17.0498  -18.9634
            9   C1b C    18.2624  -19.6630
            10  C1b C    19.4751  -18.9634
            11  N1d N    20.6878  -19.6630 #+
            12  C8y C    17.0498  -17.5641
            13  N5x N    15.8370  -16.8645
            14  C8x C    15.8370  -15.4652
            15  C8x C    17.0498  -14.7656
            16  C8x C    18.2624  -15.4652
            17  N5x N    18.2624  -16.8645
            18  O2a O    10.9862  -16.8645
            19  C1a C     9.7736  -17.5641
            20  C1b C    21.9208  -18.9502
            21  C1a C    20.6884  -21.0696
            22  C1a C    20.6878  -18.1930
            23  C1b C    23.2040  -19.6496
            24  C1b C    24.3817  -18.9687
            25  C1a C    26.4887  -19.6590
            26  X   Br   20.5470  -16.5845 #-
            27  C1b C    23.2040  -19.6496
            28  C1b C    24.3817  -18.9687
            29  C1b C    23.2040  -19.6496
            30  C1b C    24.3817  -18.9687
            31  C1b C    23.2040  -19.6496
            32  C1b C    24.3817  -18.9687
            33  C1b C    23.2040  -19.6496
            34  C1b C    24.3817  -18.9687
            35  C1b C    23.2040  -19.6496
            36  C1b C    24.3817  -18.9687
            37  C1b C    23.2040  -19.6496
            38  C1b C    24.3817  -18.9687
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    2  18 1
            20   18  19 1
            21   11  20 1
            22   11  21 1
            23   11  22 1
            24   20  23 1
            25   23  24 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  25 1
BRACKET     1    22.7500  -20.5100   22.7500  -18.3400
            1    24.5700  -18.3400   24.5700  -20.5100
            1  7
  ORIGINAL  1   23  24
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38
///
ENTRY       D02141                      Drug
NAME        Iron dextran (USP);
            Infed (TN)
REMARK      Same as: C13774
            ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
EFFICACY    Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 9004-66-4
            PubChem: 7849202
            ChEBI: 78291
            NIKKAJI: J947D
///
ENTRY       D02142                      Drug
NAME        Teicoplanin (JP18/USAN/INN);
            Tagocid (TN)
  ABBR      TEC
FORMULA     C58H42Cl2N7O18(R1)(R2)(R3)
SEQUENCE    0 D-Hpg  1 Tyr  2 Dpg  3 D-Hpg  4 D-Hpg  5 Tyr  6 Dpg
  TYPE      Peptide
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
REMARK      Same as: C15820
            Therapeutic category: 6119
            ATC code: J01XA02
            Product: D02142<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     R1,R2,R3: See Teicoplanin [CPD:C15820]
TARGET      peptidoglycan (D-Ala-D-Ala)
INTERACTION  
DBLINKS     CAS: 61036-62-2
            PubChem: 7849203
            ChEBI: 29687
            NIKKAJI: J372.712B
ATOM        88
            1   Z   R#   28.9100  -16.8000
            2   C8y C    37.3100  -16.1700
            3   C8y C    36.1200  -16.8700
            4   C8y C    38.5000  -16.8000
            5   O2a O    37.3100  -14.7700
            6   C8x C    36.1200  -18.2700
            7   O2x O    34.9300  -16.1700
            8   C8x C    38.5000  -18.2000
            9   O2x O    39.7600  -16.1000
            10  C8y C    37.3800  -18.9000
            11  C8y C    33.7400  -16.8700
            12  C8y C    40.9500  -16.8000
            13  C1y C    37.3800  -21.0700
            14  C8y C    33.7400  -18.2700
            15  C8x C    32.4800  -16.1700
            16  C8y C    42.1400  -16.1000
            17  C8x C    40.9500  -18.1300
            18  C5x C    36.2600  -21.7700
            19  N1x N    38.6400  -21.7000
            20  C8x C    32.5500  -18.9700
            21  X   Cl   34.9300  -18.9700
            22  C8x C    31.3600  -16.8700
            23  C8x C    43.3300  -16.7300
            24  X   Cl   42.1400  -14.7000
            25  C8x C    42.2100  -18.8300
            26  N1x N    35.0000  -21.0700
            27  O5x O    36.2600  -23.1700
            28  C5x C    39.8300  -21.0000
            29  C8y C    31.3600  -18.2700
            30  C8y C    43.3300  -18.1300
            31  C1y C    33.8800  -21.7700
            32  C1y C    41.0200  -21.6300
            33  O5x O    39.8300  -19.6000
            34  C1y C    30.1700  -19.0400
            35  C1x C    44.5900  -18.8300
            36  C8y C    33.8800  -23.1700
            37  C5x C    32.6200  -21.0700
            38  N1x N    42.2100  -20.9300
            39  C1y C    30.1700  -21.0700
            40  O2a O    28.9100  -18.3400
            41  C1y C    44.5900  -20.9300
            42  C8x C    32.6200  -23.8700
            43  C8x C    35.0700  -23.8700
            44  N1x N    31.4300  -21.7700
            45  C5x C    43.4000  -21.6300
            46  C5x C    28.9800  -21.8400
            47  C8y C    32.6200  -25.2700
            48  C8x C    35.0700  -25.2700
            49  O5x O    43.4000  -23.0300
            50  N1x N    28.9800  -23.1700
            51  O5x O    27.7200  -21.1400
            52  C8y C    31.4300  -25.9700
            53  C8y C    33.8800  -25.9700
            54  C1y C    30.2400  -23.8700
            55  C8y C    30.2400  -25.2700
            56  C8y C    31.4300  -27.3700
            57  O1a O    33.8800  -27.3700
            58  C6a C    27.9300  -25.2700
            59  C8x C    29.1200  -25.9700
            60  C8x C    30.3100  -28.0700
            61  O2a O    32.6900  -28.0700
            62  O6a O    26.5300  -25.2700
            63  O6a O    27.9300  -26.6700
            64  C8y C    29.1200  -27.3700
            65  O1a O    27.8600  -28.1400
            66  Z   R#   32.6900  -29.4700
            67  C8y C    41.0200  -23.0300
            68  C8x C    39.8300  -23.7300
            69  C8y C    39.8300  -25.1300
            70  C8x C    41.0200  -25.8300
            71  C8y C    42.2100  -25.1300
            72  C8x C    42.2100  -23.7300
            73  O1a O    38.6400  -25.8300
            74  Z   R#   35.4200  -14.0700
            75  O5x O    32.6200  -19.6700
            76  O2x O    43.4253  -25.8251
            77  C8y C    43.4311  -27.2297
            78  C8y C    42.1985  -27.9486
            79  C8x C    42.2046  -29.3485
            80  C8x C    43.4201  -30.0432
            81  C8y C    44.6528  -29.3243
            82  C8x C    44.6466  -27.9243
            83  O1a O    40.9838  -27.2544
            84  C1y C    45.8762  -30.0235
            85  C5x C    47.0631  -29.3311
            86  O5x O    48.2607  -30.0156
            87  N1x N    47.0653  -21.6251
            88  N1a N    45.8825  -31.4296
BOND        98
            1    13  18 1
            2    13  19 1 #Up
            3    14  20 2
            4    14  21 1
            5    15  22 1
            6    16  23 2
            7    16  24 1
            8    17  25 1
            9    18  26 1
            10   18  27 2
            11   19  28 1
            12   20  29 1
            13   23  30 1
            14   31  26 1 #Down
            15   28  32 1
            16   28  33 2
            17   29  34 1
            18   30  35 1
            19   31  36 1
            20   31  37 1
            21   32  38 1 #Up
            22   34  39 1
            23   34  40 1 #Down
            24   35  41 1
            25   36  42 1
            26   36  43 2
            27   37  44 1
            28   38  45 1
            29   39  46 1
            30   42  47 2
            31   43  48 1
            32   45  49 2
            33   46  50 1
            34   46  51 2
            35   47  52 1
            36   47  53 1
            37   54  50 1
            38   52  55 2
            39   52  56 1
            40   53  57 1
            41   54  58 1 #Down
            42   55  59 1
            43   56  60 2
            44   56  61 1
            45   58  62 1
            46   58  63 2
            47   59  64 2
            48   64  65 1
            49    8  10 2
            50   22  29 2
            51   25  30 2
            52   39  44 1 #Down
            53   41  45 1
            54   48  53 2
            55   54  55 1
            56   60  64 1
            57   66  61 1 #Up
            58    2   3 1
            59    2   4 2
            60    2   5 1
            61   32  67 1
            62    3   6 2
            63    3   7 1
            64    4   8 1
            65    4   9 1
            66   67  68 2
            67   68  69 1
            68   69  70 2
            69   70  71 1
            70   71  72 2
            71   72  67 1
            72    6  10 1
            73   69  73 1
            74    7  11 1
            75    9  12 1
            76   10  13 1
            77   11  14 1
            78   11  15 2
            79   12  16 1
            80   12  17 2
            81    5  74 1
            82   37  75 2
            83    1  40 1 #Up
            84   71  76 1
            85   76  77 1
            86   77  78 2
            87   78  79 1
            88   79  80 2
            89   80  81 1
            90   81  82 2
            91   77  82 1
            92   78  83 1
            93   81  84 1
            94   84  85 1
            95   85  86 2
            96   41  87 1 #Up
            97   84  88 1 #Down
            98   87  85 1
///
ENTRY       D02143                      Drug
NAME        Trichomycin (JP18);
            Hachimycin (INN)
FORMULA     C58H82N2O17(R1)(R2)
SOURCE      Streptomyces hachijoensis [TAX:66899]
REMARK      Same as: C13789
            ATC code: D01AA03 G01AA06 J02AA02
EFFICACY    Antifungal, Cell membrane function inhibitor
COMMENT     Polyene
            R1,R2: See Trichomycin [CPD:C13789]
DBLINKS     CAS: 1394-02-1
            PubChem: 7849204
            ChEBI: 35022
            NIKKAJI: J147.072H
ATOM        79
            1   C1y C     8.4765  -11.8785
            2   C1x C     9.6894  -11.1788
            3   C1z C    10.9022  -11.8785
            4   C1b C    12.1150  -11.1788
            5   C1c C    13.3278  -11.8785
            6   C1b C    14.5406  -11.1788
            7   C1c C    15.7535  -11.8785
            8   C1b C    16.9663  -11.1788
            9   C1c C    18.1791  -11.8785
            10  C1b C    19.3919  -11.1788
            11  C1c C    20.6047  -11.8785
            12  C1b C    21.8175  -11.1788
            13  C1c C    22.9837  -11.8785
            14  C1b C    24.1965  -11.1788
            15  C5a C    25.4093  -11.8785
            16  C1b C    26.6221  -11.1788
            17  C7a C    27.8348  -11.8785
            18  C1y C     8.4765  -13.2779
            19  O7a O    27.8348  -13.2779
            20  C1c C    29.0476  -13.9309
            21  C1y C     9.6894  -13.9776
            22  C1b C     9.6894  -15.3770
            23  C1c C    10.9022  -16.0767
            24  C2b C    12.1150  -15.3770
            25  C2b C    13.3278  -16.0767
            26  C2b C    14.5406  -15.3770
            27  C2b C    15.7535  -16.0767
            28  C2b C    16.9663  -15.3770
            29  C2b C    18.1791  -16.0767
            30  C2b C    19.3919  -15.3770
            31  C2b C    20.6047  -16.0767
            32  C2b C    21.8175  -15.3770
            33  C2b C    23.0303  -16.0767
            34  C2b C    24.1965  -15.3770
            35  C2b C    25.4093  -16.0767
            36  C2b C    26.6221  -15.3770
            37  C2b C    27.8348  -16.0767
            38  C6a C     7.2637  -13.9776
            39  O6a O     6.0509  -13.2779
            40  O6a O     7.2637  -15.3770
            41  O1a O     7.2637  -11.1788
            42  O2x O    10.9022  -13.2779
            43  O1a O    10.9022  -10.4791
            44  O1a O    13.3278  -13.2779
            45  O1a O    15.7535  -13.2779
            46  O1a O    20.6047  -13.2779
            47  O5a O    25.4093  -13.2779
            48  O6a O    29.0943  -11.1788
            49  C1c C    30.3071  -13.2779
            50  C1b C    31.5199  -13.9776
            51  C1a C    30.3071  -11.8785
            52  C1b C    32.7327  -13.2779
            53  C1c C    33.9455  -13.9776
            54  C1b C    35.1584  -13.2779
            55  C5a C    36.3712  -13.9776
            56  C8y C    37.5840  -13.2779
            57  C8x C    38.7968  -13.9776
            58  C8x C    40.0096  -13.2779
            59  C8y C    40.0096  -11.8785
            60  C8x C    38.7968  -11.1788
            61  C8x C    37.5840  -11.8785
            62  N1a N    41.2224  -11.1788
            63  O2a O    10.9022  -17.4761
            64  C1y C     9.6894  -18.1758
            65  O2x O     8.4765  -17.4761
            66  C1y C     7.2637  -18.1758
            67  C1y C     7.2637  -19.5752
            68  C1y C     8.4765  -20.2749
            69  C1y C     9.6894  -19.5752
            70  C1a C     6.0509  -17.4761
            71  N1a N     8.4765  -21.6742
            72  O1a O    10.9022  -20.2749
            73  O1a O     6.0509  -20.2749
            74  O5a O    36.3712  -15.3770
            75  O1a O    33.9455  -15.3770
            76  C1c C    29.0476  -15.3770
            77  C1a C    30.2605  -16.0767
            78  Z   R#   18.1791  -13.2779
            79  Z   R#   22.9837  -13.2779
BOND        82
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    1  18 1
            18   17  19 1
            19   19  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   18  38 1
            38   38  39 1
            39   38  40 2
            40    1  41 1
            41    3  42 1
            42   42  21 1
            43    3  43 1
            44    5  44 1
            45    7  45 1
            46   11  46 1
            47   15  47 2
            48   17  48 2
            49   20  49 1
            50   49  50 1
            51   49  51 1
            52   50  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 2
            58   57  58 1
            59   58  59 2
            60   59  60 1
            61   60  61 2
            62   56  61 1
            63   59  62 1
            64   23  63 1
            65   64  63 1 #Up
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   68  71 1 #Up
            74   69  72 1 #Up
            75   67  73 1 #Down
            76   55  74 2
            77   53  75 1
            78   37  76 1
            79   20  76 1
            80   76  77 1
            81    9  78 1
            82   13  79 1
///
ENTRY       D02144            Mixture   Drug
NAME        Oxytetracycline hydrochloride and polymixin B sulfate;
            Terramycin ophthalmic (TN)
COMPONENT   Polymyxin B sulfate [DR:D01066], Oxytetracycline hydrochloride [DR:D01596]
REMARK      Therapeutic category: 2639
            Product: D02144<JP>
EFFICACY    Antibacterial
COMMENT     Target of Oxytetracycline hydrochloride is 30 S ribosomal subunit
            Target of Polymixin B sulfate is protein kinase C (PKC)
DBLINKS     PubChem: 7849205
///
ENTRY       D02145                      Drug
NAME        Piperazine adipate (JP18/USP);
            Camin AP (TN)
FORMULA     C6H10O4. C4H10N2
EXACT_MASS  232.1423
MOL_WEIGHT  232.2768
REMARK      Same as: C13811
            ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic (veterinary)
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 142-88-1
            PubChem: 7849206
            ChEBI: 133924 28568
            LigandBox: D02145
            NIKKAJI: J237.426I
ATOM        16
            1   C1x C    12.9947  -18.5734
            2   C1x C    12.9947  -19.9729
            3   N1x N    14.2075  -17.8738
            4   N1x N    14.2075  -20.6727
            5   C1x C    15.4204  -18.5734
            6   C1x C    15.4204  -19.9729
            7   O6a O    18.0423  -19.5078
            8   C6a C    19.2590  -18.8059
            9   C1b C    20.4757  -19.5078
            10  C1b C    21.6456  -18.8059
            11  C1b C    22.8623  -19.5078
            12  C1b C    24.0790  -18.8059
            13  C6a C    25.2958  -19.5078
            14  O6a O    19.2590  -17.4020
            15  O6a O    25.2958  -20.9117
            16  O6a O    26.5125  -18.8059
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  14 2
            14   13  15 2
            15   13  16 1
///
ENTRY       D02146            Mixture   Drug
NAME        Acetaminophen and codeine phosphate;
            Tylenol w/codeine (TN)
COMPONENT   Codeine phosphate [DR:D02101], Acetaminophen [DR:D00217]
REMARK      ATC code: N02AJ06
            Product: D02146<US>
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 7849207
///
ENTRY       D02147                      Drug
NAME        Albuterol (USP);
            Salbutamol;
            Proventil (TN)
FORMULA     C13H21NO3
EXACT_MASS  239.1521
MOL_WEIGHT  239.3107
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC02 R03CC02
            Chemical structure group: DG01045
            Product (DG01045): D00683<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 18559-94-9
            PubChem: 7849208
            ChEBI: 2549
            LigandBox: D02147
            NIKKAJI: J10.899E
ATOM        17
            1   C8y C    21.4900  -16.1700
            2   C8x C    20.3000  -16.8700
            3   C1c C    22.6800  -16.8700
            4   C8x C    21.4900  -14.7700
            5   C8y C    19.0400  -16.1700
            6   C1b C    23.9400  -16.1700
            7   O1a O    22.6800  -18.2700
            8   C8x C    20.3000  -14.0700
            9   C8y C    19.0400  -14.7700
            10  C1b C    17.8500  -16.8700
            11  N1b N    25.1300  -16.8700
            12  O1a O    17.8500  -14.0700
            13  O1a O    16.6600  -16.1700
            14  C1d C    26.3200  -16.1700
            15  C1a C    27.5800  -16.8700
            16  C1a C    26.3200  -14.7700
            17  C1a C    27.5324  -15.4700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1
///
ENTRY       D02148                      Drug
NAME        Phenindamine tartrate (USAN);
            Nolahist (TN)
FORMULA     C19H19N. C4H6O6
EXACT_MASS  411.1682
MOL_WEIGHT  411.4477
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX04
            Chemical structure group: DG01110
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 569-59-5
            PubChem: 7849209
            LigandBox: D02148
            NIKKAJI: J1.590.362G
ATOM        30
            1   C1y C    19.3072  -18.7602
            2   C2y C    20.3891  -17.8769
            3   C8y C    18.1373  -17.9880
            4   C8y C    19.3013  -20.1640
            5   C2y C    19.8978  -16.6425
            6   C1x C    21.7636  -18.1050
            7   C8y C    18.5057  -16.6427
            8   C8x C    16.7803  -18.3390
            9   C8x C    18.0787  -20.8599
            10  C8x C    20.5060  -20.8716
            11  C1x C    20.7869  -15.4905
            12  N1y N    22.6527  -17.0231
            13  C8x C    17.5231  -15.6427
            14  C8x C    15.7977  -17.3447
            15  C8x C    18.0670  -22.2637
            16  C8x C    20.5002  -22.2813
            17  C1x C    22.1614  -15.7187
            18  C1a C    24.0388  -17.2627
            19  C8x C    16.1721  -15.9993
            20  C8x C    19.2838  -22.9772
            21  O6a O    27.3220  -19.5758
            22  C6a C    28.5343  -18.8758
            23  C1c C    29.7466  -19.5758
            24  C1c C    30.9590  -18.8758
            25  C6a C    32.1714  -19.5758
            26  O6a O    28.5352  -17.4759
            27  O6a O    33.3864  -18.8742
            28  O6a O    32.1714  -20.9757
            29  O1a O    29.7465  -20.9757
            30  O1a O    30.9590  -17.4759
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20    5   7 1
            21   12  17 1
            22   14  19 1
            23   16  20 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   22  26 2
            29   25  27 1
            30   25  28 2
            31   23  29 1 #Up
            32   24  30 1 #Up
///
ENTRY       D02149                      Drug
NAME        Epinephrine bitartrate (JAN/USP);
            Asmatane mist (TN);
            Medihaler-epi (TN)
FORMULA     C9H13NO3. C4H6O6
EXACT_MASS  333.106
MOL_WEIGHT  333.2913
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      ATC code: A01AD01 B02BC09 C01CA24 R01AA14 R03AA01 S01EA01
            Chemical structure group: DG00013
            Product (DG00013): D00095<JP/US>
            Product (mixture): D04813<JP/US> D04818<US> D11290<US> D11569<US>
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 51-42-3
            PubChem: 7849210
            LigandBox: D02149
            NIKKAJI: J231.238G
ATOM        23
            1   C8y C    16.7785  -17.0333
            2   C8x C    16.7785  -18.4291
            3   C8x C    15.5689  -16.3355
            4   C1c C    17.9882  -16.3355
            5   C8x C    15.5689  -19.1735
            6   C8y C    14.3592  -17.0333
            7   C1b C    19.1978  -17.0333
            8   O1a O    17.9882  -14.9397
            9   C8y C    14.3592  -18.4291
            10  N1b N    20.4074  -16.3355
            11  O1a O    13.1496  -19.1269
            12  O1a O    13.1496  -16.3355
            13  C1a C    21.6171  -17.0333
            14  O6a O    25.0833  -17.0100
            15  C6a C    26.2958  -16.3100
            16  C1c C    27.5082  -17.0100
            17  C1c C    28.7207  -16.3100
            18  C6a C    29.9332  -17.0100
            19  O6a O    31.1456  -16.3100
            20  O6a O    29.9332  -18.4100
            21  O6a O    26.2958  -14.9100
            22  O1a O    28.7207  -14.9100
            23  O1a O    27.5082  -18.4100
BOND        22
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 1 #Up
            7     5   9 2
            8     7  10 1
            9     9  11 1
            10    6   9 1
            11    6  12 1
            12    1   2 2
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   15  21 2
            21   17  22 1 #Up
            22   16  23 1 #Up
///
ENTRY       D02150                      Drug
NAME        l-Isoprenaline hydrochloride (JP18);
            Proternol-L (TN)
FORMULA     C11H17NO3. HCl
EXACT_MASS  247.0975
MOL_WEIGHT  247.7185
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
REMARK      Therapeutic category: 2119
            ATC code: C01CA02 R03AB02 R03CB01
            Chemical structure group: DG00211
            Product (DG00211): D01390<JP/US> D02150<JP>
EFFICACY    Bronchodilator, Cardiotonic, beta-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312]
INTERACTION  
DBLINKS     CAS: 5984-95-2
            PubChem: 7849211
            LigandBox: D02150
            NIKKAJI: J311.539I
ATOM        16
            1   X   Cl   31.6400  -16.8700
            2   C8y C    21.8400  -16.4500
            3   C8x C    20.6500  -15.6800
            4   C8x C    21.8400  -17.8500
            5   C8y C    19.3900  -16.3800
            6   C8x C    20.5800  -18.4800
            7   C8y C    19.3900  -17.7100
            8   O1a O    18.2000  -15.6100
            9   O1a O    18.2000  -18.4100
            10  C1c C    23.1000  -15.7500
            11  C1b C    24.2900  -16.4500
            12  N1b N    25.4800  -15.7500
            13  C1c C    26.7400  -16.4500
            14  C1a C    27.9300  -15.7500
            15  O1a O    23.1000  -14.3500
            16  C1a C    26.7400  -17.8500
BOND        15
            1     2   3 1
            2     2   4 2
            3     3   5 2
            4     4   6 1
            5     5   7 1
            6     5   8 1
            7     7   9 1
            8     6   7 2
            9     2  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  15 1 #Up
            15   13  16 1
///
ENTRY       D02151                      Drug
NAME        Tulobuterol (JP18/INN);
            Atenos (TN);
            Hokunalin (TN)
FORMULA     C12H18ClNO
EXACT_MASS  227.1077
MOL_WEIGHT  227.7304
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2259
            ATC code: R03AC11 R03CC11
            Chemical structure group: DG01050
            Product (DG01050): D02151<JP> D01362<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 41570-61-0
            PubChem: 7849212
            LigandBox: D02151
            NIKKAJI: J16.872F
ATOM        15
            1   C8x C    17.9200  -16.2400
            2   C8x C    17.9200  -14.7700
            3   C8x C    19.1100  -14.0700
            4   C8y C    20.3700  -14.7700
            5   C8y C    20.3700  -16.2400
            6   C8x C    19.1100  -16.9400
            7   C1c C    21.5600  -16.8700
            8   C1b C    22.7500  -16.1700
            9   O1a O    21.5600  -18.3400
            10  N1b N    24.0100  -16.8700
            11  C1d C    25.2000  -16.1700
            12  C1a C    26.3900  -16.8700
            13  C1a C    25.2000  -14.7700
            14  C1a C    26.3900  -15.5400
            15  X   Cl   21.5600  -14.1400
BOND        15
            1     1   2 2
            2     7   8 1
            3     2   3 1
            4     7   9 1
            5     3   4 2
            6     8  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   11  13 1
            13   11  14 1
            14    5   7 1
            15    4  15 1
///
ENTRY       D02152            Mixture   Drug
NAME        Hydrocodone bitartrate and ibuprofen;
            Vicoprofen (TN)
FORMULA     C18H21NO3. C13H18O2. C4H6O6
EXACT_MASS  655.2993
MOL_WEIGHT  655.7319
COMPONENT   Hydrocodone bitartrate [DR:D03725], Ibuprofen [DR:D00126]
REMARK      Product: D02152<US>
EFFICACY    Analgesic
DBLINKS     CAS: 615580-69-3
            PubChem: 7849213
            LigandBox: D02152
ATOM        47
            1   O6a O    29.8177   -3.6958
            2   C6a C    28.6083   -4.4020
            3   C1c C    27.3912   -3.6969
            4   O6a O    28.6089   -5.8056
            5   C8y C    26.1748   -4.4031
            6   C8x C    24.9634   -3.6954
            7   C8x C    23.7471   -4.4016
            8   C8y C    23.7478   -5.8053
            9   C8x C    24.9649   -6.5102
            10  C8x C    26.1811   -5.8039
            11  C1b C    22.5313   -6.5113
            12  C1c C    21.3143   -5.8065
            13  C1a C    20.1051   -6.5127
            14  C1a C    21.3136   -4.4028
            15  C1a C    27.3905   -2.2930
            16  C1z C    14.5578   -7.9086
            17  C8y C    14.5578   -6.5788
            18  C1y C    15.7476   -8.6086
            19  C1y C    13.4379   -8.5386
            20  C1x C    15.7476   -7.2787
            21  C8y C    13.4379   -5.9488
            22  C8y C    15.7476   -5.9488
            23  C1y C    16.8675   -7.9086
            24  C1x C    15.7476   -9.8685
            25  O2x O    12.1780   -7.2087
            26  C5x C    13.4379   -9.8685
            27  C1x C    17.9874   -7.2787
            28  C8y C    13.4379   -4.6189
            29  C1x C    16.8675   -6.6488
            30  C8x C    15.7476   -4.6189
            31  N1y N    17.9874   -8.6086
            32  C1x C    14.5578  -10.5684
            33  O5x O    12.3880  -10.5684
            34  C8x C    14.6277   -3.9890
            35  O2a O    12.3880   -3.9890
            36  C1a C    11.1981   -4.6189
            37  C1a C    19.3873   -8.6086
            38  O6a O    22.7701   -8.9592
            39  C6a C    23.9825   -9.6591
            40  C1c C    25.1949   -8.9592
            41  C1c C    26.4072   -9.6591
            42  C6a C    27.6197   -8.9592
            43  O6a O    28.8320   -9.6591
            44  O6a O    23.9825  -11.0589
            45  O1a O    25.1949   -7.5592
            46  O1a O    26.4072  -11.0590
            47  O6a O    27.6197   -7.5595
BOND        50
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1
            24   19  25 1 #Down
            25   19  26 1
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1 #Up
            31   24  32 1
            32   26  33 2
            33   28  34 2
            34   28  35 1
            35   35  36 1
            36   21  25 1
            37   23  29 1
            38   26  32 1
            39   27  31 1
            40   30  34 1
            41   31  37 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   39  44 2
            48   40  45 1 #Down
            49   41  46 1 #Down
            50   42  47 2
///
ENTRY       D02153            Mixture   Drug
NAME        Acetaminophen and oxycodone hydrochloride;
            Percocet (TN);
            Roxicet 5/500 (TN);
            Tylox (TN)
COMPONENT   Oxycodone hydrochloride [DR:D00847], Acetaminophen [DR:D00217]
REMARK      Product: D02153<US>
EFFICACY    Analgesic
DBLINKS     PubChem: 7849214
///
ENTRY       D02154            Mixture   Drug
NAME        Aspirin, oxycodone hydrochloride and oxycodone terephthalate;
            Codoxy (TN);
            Percodan-demi (TN)
COMPONENT   Oxycodone hydrochloride [DR:D00847], Oxycodone terephthalate [DR:D03783], Aspirin [DR:D00109]
REMARK      ATC code: N02AJ18
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 7849215
///
ENTRY       D02155            Mixture   Drug
NAME        Aspirin, caffeine and propoxyphene hydrochloride;
            Darvon compound-65 (TN)
COMPONENT   Propoxyphene hydrochloride [DR:D00482], Aspirin [DR:D00109], Caffeine [DR:D00528]
EFFICACY    Analgesic
DBLINKS     PubChem: 7849216
///
ENTRY       D02156                      Drug
NAME        Prednisolone hemisuccinate (USP);
            Prednisolone succinate (JP18)
FORMULA     C25H32O8
EXACT_MASS  460.2097
MOL_WEIGHT  460.5168
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2920-86-7
            PubChem: 7849217
            ChEBI: 135745
            LigandBox: D02156
            NIKKAJI: J7.936G
ATOM        33
            1   C1y C    21.8417  -19.6680
            2   C1y C    20.6301  -20.3204
            3   C1z C    21.8417  -18.2700
            4   C1x C    24.2649  -19.6680
            5   C1y C    19.4651  -19.6214
            6   C1x C    20.6301  -21.7184
            7   C1z C    23.0533  -17.6176
            8   C1x C    20.6767  -17.5710
            9   C1x C    24.2649  -18.3166
            10  C1z C    18.2535  -20.3204
            11  C1y C    19.4651  -18.2700
            12  C1x C    19.4185  -22.4173
            13  C5a C    23.0533  -15.8696
            14  C2y C    18.2535  -21.7184
            15  C2x C    17.0419  -19.6214
            16  O1a O    18.2535  -17.5710
            17  C1b C    24.2183  -15.1706
            18  O5a O    21.8417  -15.1706
            19  C2x C    17.0419  -22.4173
            20  C2x C    15.8770  -20.3204
            21  O7a O    25.4298  -15.8696
            22  C5x C    15.8770  -21.7184
            23  C7a C    26.5948  -15.1706
            24  O5x O    14.6654  -22.4173
            25  C1b C    27.8064  -15.8696
            26  O6a O    26.5948  -13.7727
            27  C1b C    29.0180  -15.1706
            28  C6a C    30.2296  -15.8696
            29  O6a O    31.3946  -15.1706
            30  O6a O    30.2296  -17.2676
            31  C1a C    21.8417  -16.8700
            32  C1a C    18.2535  -18.9204
            33  O1a O    24.2657  -16.9176
BOND        36
            1     3   7 1
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 1
            7     7  13 1 #Up
            8    10  14 1
            9    10  15 1
            10   11  16 1 #Up
            11   13  17 1
            12   13  18 2
            13   14  19 2
            14   15  20 2
            15   17  21 1
            16   19  22 1
            17   21  23 1
            18   22  24 2
            19   23  25 1
            20   23  26 2
            21    7   9 1
            22    8  11 1
            23   12  14 1
            24   20  22 1
            25    1   2 1
            26   25  27 1
            27    1   3 1
            28   27  28 1
            29    1   4 1
            30   28  29 1
            31    2   5 1
            32   28  30 2
            33    2   6 1
            34    3  31 1 #Up
            35   10  32 1 #Up
            36    7  33 1 #Down
///
ENTRY       D02157                      Drug
NAME        Penicillin G benzathine (USP);
            Benzylpenicillin benzathine hydrate (JP18);
            Bicillin L-A (TN);
            Permapen (TN);
            Wycillin (TN);
            Stelues (TN)
FORMULA     (C16H18N2O4S)2. C16H20N2. 4H2O
EXACT_MASS  980.4024
MOL_WEIGHT  981.1848
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      Therapeutic category: 6111
            ATC code: J01CE01 J01CE08 S01AA14
            Chemical structure group: DG00534
            Product (DG00534): D01053<JP/US> D02157<JP/US> D02461<US> D05408<US>
            Product (mixture): D12297<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Bejel [DS:H01531]
            Pinta [DS:H01530]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 41372-02-5
            PubChem: 7849218
            LigandBox: D02157
ATOM        68
            1   C8x C    27.8968  -12.4782
            2   C8x C    27.8968  -13.8826
            3   C8x C    29.1193  -14.5817
            4   C8y C    30.3282  -13.8826
            5   C8x C    30.3282  -12.4782
            6   C8x C    29.1193  -11.7729
            7   C1b C    31.5400  -14.5749
            8   N1b N    32.7570  -13.8762
            9   C1b C    33.9666  -14.5685
            10  C1b C    35.1771  -13.8697
            11  N1b N    36.3867  -14.5622
            12  C1b C    37.6035  -13.8635
            13  C8y C    38.8202  -14.5488
            14  C8x C    38.8243  -15.9472
            15  C8x C    40.0340  -16.6459
            16  C8x C    41.2469  -15.9400
            17  C8x C    41.2428  -14.5418
            18  C8x C    40.0260  -13.8492
            19  O0  O    34.6571  -17.4004
            20  C1y C    21.1200  -13.4726
            21  C5x C    21.1200  -14.8774
            22  N1y N    22.5249  -14.8774
            23  C1y C    22.5249  -13.4726
            24  C1y C    23.8594  -15.2988
            25  C1z C    24.7022  -14.1749
            26  S2x S    23.8594  -13.0510
            27  C1a C    25.6857  -15.1583
            28  C1a C    25.6857  -13.1915
            29  C6a C    24.3511  -16.6333
            30  O6a O    25.7558  -16.6333
            31  O6a O    23.5081  -17.7571
            32  N1b N    19.9259  -12.7701
            33  C5a C    18.7318  -13.4726
            34  O5x O    19.9259  -15.5797
            35  O5a O    18.7318  -14.8774
            36  C1b C    17.5123  -12.7750
            37  C8y C    16.3199  -13.4703
            38  C8x C    15.1063  -12.7696
            39  C8x C    13.8928  -13.4703
            40  C8x C    13.8928  -14.8715
            41  C8x C    15.1063  -15.5721
            42  C8x C    16.3199  -14.8715
            43  O0  O    34.6571  -17.4004
            44  O0  O    34.6571  -17.4004
            45  O0  O    34.6571  -17.4004
            46  C1y C    21.1200  -13.4726
            47  C5x C    21.1200  -14.8774
            48  N1y N    22.5249  -14.8774
            49  C1y C    22.5249  -13.4726
            50  S2x S    23.8594  -13.0510
            51  C1z C    24.7022  -14.1749
            52  C1y C    23.8594  -15.2988
            53  C6a C    24.3511  -16.6333
            54  O6a O    25.7558  -16.6333
            55  O6a O    23.5081  -17.7571
            56  C1a C    25.6857  -15.1583
            57  C1a C    25.6857  -13.1915
            58  O5x O    19.9259  -15.5797
            59  N1b N    19.9259  -12.7701
            60  C5a C    18.7318  -13.4726
            61  O5a O    18.7318  -14.8774
            62  C1b C    17.5123  -12.7750
            63  C8y C    16.3199  -13.4703
            64  C8x C    15.1063  -12.7696
            65  C8x C    13.8928  -13.4703
            66  C8x C    13.8928  -14.8715
            67  C8x C    15.1063  -15.5721
            68  C8x C    16.3199  -14.8715
BOND        69
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13  14 2
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 2
            10   18  13 1
            11    1   2 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16    6   1 1
            17    4   7 1
            18    7   8 1
            19    8   9 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   23  26 1
            28   25  27 1
            29   25  28 1
            30   24  29 1 #Down
            31   29  30 1
            32   29  31 2
            33   20  32 1 #Up
            34   32  33 1
            35   21  34 2
            36   33  35 2
            37   33  36 1
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   46  49 1
            49   48  52 1
            50   52  51 1
            51   51  50 1
            52   49  50 1
            53   51  56 1
            54   51  57 1
            55   52  53 1 #Down
            56   53  54 1
            57   53  55 2
            58   46  59 1 #Up
            59   59  60 1
            60   47  58 2
            61   60  61 2
            62   60  62 1
            63   62  63 1
            64   63  64 2
            65   64  65 1
            66   65  66 2
            67   66  67 1
            68   67  68 2
            69   63  68 1
BRACKET     1    32.6900  -18.2700   32.6900  -16.4500
            1    35.0700  -16.4500   35.0700  -18.2700
            1  4
  ORIGINAL  1   19
  REPEAT    1   44  45  46
            2    13.7200  -18.4100   13.7200  -11.3400
            2    27.0900  -11.3400   27.0900  -18.4100
            2  2
  ORIGINAL  2   20  21  22  23  26  25  24  29  30  31  27  28  32  35  33  34
            2   36  37  38  39  40  41  42  43
  REPEAT    2   47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62
            2   63  64  65  66  67  68  69  70
///
ENTRY       D02158                      Drug
NAME        Menopafant (JAN);
            Minopafant (INN);
            E 5880
FORMULA     C46H73N4O9. Cl
EXACT_MASS  860.5066
MOL_WEIGHT  861.5462
EFFICACY    Platelet activating factor antagonist
DBLINKS     CAS: 128420-61-1
            PubChem: 7849219
            LigandBox: D02158
ATOM        60
            1   C8x C    19.4600  -16.5200
            2   C8x C    19.4600  -17.9200
            3   C8y C    20.6500  -18.6200
            4   C8y C    21.9100  -17.9200
            5   C8x C    21.9100  -16.5200
            6   C8x C    20.6500  -15.8200
            7   O2a O    20.6500  -20.0200
            8   C5a C    23.1000  -18.6200
            9   N1c N    24.3600  -17.9200
            10  O5a O    23.1000  -20.0200
            11  C7a C    25.5500  -18.6200
            12  C1b C    24.3600  -16.5200
            13  C8y C    25.5500  -15.8200
            14  O7a O    26.7400  -17.9200
            15  O6a O    25.5500  -20.0200
            16  C1b C    27.9300  -18.6200
            17  C1c C    29.1200  -17.9200
            18  C1b C    30.3100  -18.6200
            19  O7a O    31.5000  -17.9200
            20  C8x C    26.7400  -16.5200
            21  C8x C    27.9300  -15.8200
            22  C8x C    27.9300  -14.3500
            23  C8x C    26.7400  -13.7200
            24  N5y N    25.5500  -14.4200 #+
            25  C1b C    24.2900  -13.6500
            26  C1a C    23.1000  -14.3500
            27  C1a C    19.3900  -20.7200
            28  O2a O    29.1200  -16.5200
            29  C1a C    30.3100  -15.8200
            30  C7a C    32.6900  -18.6200
            31  N1y N    33.8800  -17.9200
            32  O6a O    32.6900  -20.0200
            33  C1x C    35.0700  -18.6200
            34  C1x C    36.3300  -17.9200
            35  C1y C    36.3300  -16.5200
            36  C1x C    35.1400  -15.8200
            37  C1x C    33.8800  -16.5200
            38  O7a O    37.5900  -15.7500
            39  C7a C    38.7800  -16.4500
            40  N1b N    39.9700  -15.8200
            41  C1b C    41.1600  -16.4500
            42  C1b C    42.3500  -15.8200
            43  O6a O    38.7800  -17.9200
            44  C1b C    43.5400  -16.5200
            45  C1a C    44.7300  -15.8200
            46  X   Cl   29.1200  -14.1400 #-
            47  C1b C    41.1600  -16.4500
            48  C1b C    42.3500  -15.8200
            49  C1b C    41.1600  -16.4500
            50  C1b C    42.3500  -15.8200
            51  C1b C    41.1600  -16.4500
            52  C1b C    42.3500  -15.8200
            53  C1b C    41.1600  -16.4500
            54  C1b C    42.3500  -15.8200
            55  C1b C    41.1600  -16.4500
            56  C1b C    42.3500  -15.8200
            57  C1b C    41.1600  -16.4500
            58  C1b C    42.3500  -15.8200
            59  C1b C    41.1600  -16.4500
            60  C1b C    42.3500  -15.8200
BOND        61
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    9  12 1
            13   12  13 1
            14   11  14 1
            15   11  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28    7  27 1
            29   17  28 1 #Down
            30   28  29 1
            31   19  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   31  37 1
            40   35  38 1
            41   38  39 1
            42   39  40 1
            43   39  43 2
            44   44  45 1
            45   40  41 1
            46   41  42 1
            47   42  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  44 1
BRACKET     1    41.0900  -17.6400   41.0900  -15.4700
            1    42.4200  -15.3300   42.4200  -17.5000
            1  8
  ORIGINAL  1   41  42
  REPEAT    1   47  48  49  50  51  52  53  54  55  56  57  58  59  60
///
ENTRY       D02159                      Drug
NAME        Undecylenic acid (JAN/USP);
            Cruex (TN)
FORMULA     C11H20O2
EXACT_MASS  184.1463
MOL_WEIGHT  184.2753
REMARK      Same as: C13910
            ATC code: D01AE04
            Chemical structure group: DG00373
EFFICACY    Antifungal
DBLINKS     CAS: 112-38-9
            PubChem: 7849220
            ChEBI: 35045
            LigandBox: D02159
            NIKKAJI: J5.125J
ATOM        13
            1   C2a C    23.6119  -17.6901
            2   C2b C    22.4009  -18.3888
            3   C1b C    21.1898  -17.6901
            4   C1b C    19.9787  -18.3888
            5   C6a C    18.7677  -17.6901
            6   O6a O    17.5566  -18.3888
            7   O6a O    18.7677  -16.2927
            8   C1b C    21.1898  -17.6901
            9   C1b C    19.9787  -18.3888
            10  C1b C    21.1898  -17.6901
            11  C1b C    19.9787  -18.3888
            12  C1b C    21.1898  -17.6901
            13  C1b C    19.9787  -18.3888
BOND        12
            1     1   2 2
            2     5   6 1
            3     5   7 2
            4     2   3 1
            5     3   4 1
            6     4   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13   5 1
BRACKET     1    19.8100  -19.3900   19.8100  -17.2900
            1    21.3500  -17.2900   21.3500  -19.3900
            1  4
  ORIGINAL  1    3   4
  REPEAT    1    8   9  10  11  12  13
///
ENTRY       D02160                      Drug
NAME        Pyrithioxine (JAN);
            Pyritinol (INN)
FORMULA     C16H20N2O4S2
EXACT_MASS  368.0864
MOL_WEIGHT  368.471
REMARK      ATC code: N06BX02
            Chemical structure group: DG00976
EFFICACY    Nootropic
DBLINKS     CAS: 1098-97-1
            PubChem: 7849221
            LigandBox: D02160
            NIKKAJI: J3.659E
ATOM        24
            1   C8y C    19.8822  -15.9610
            2   C8y C    19.8822  -17.3604
            3   C8y C    21.0950  -18.0601
            4   C8y C    22.3079  -17.3604
            5   C8x C    22.3079  -15.9610
            6   N5x N    21.0950  -15.2612
            7   C1b C    23.5207  -18.0601
            8   S3a S    24.7336  -17.3604
            9   S3a S    25.9464  -18.0601
            10  C1b C    27.1593  -17.3604
            11  C8y C    28.3721  -18.0601
            12  C8y C    28.3721  -19.4596
            13  C8y C    29.5850  -20.1593
            14  C8y C    30.7978  -19.4596
            15  N5x N    30.7978  -18.0601
            16  C8x C    29.5850  -17.3604
            17  C1b C    27.1593  -20.1593
            18  O1a O    29.5850  -21.5587
            19  C1a C    32.0107  -20.1593
            20  C1b C    21.0950  -19.4596
            21  O1a O    27.1593  -21.5587
            22  O1a O    19.8822  -20.1593
            23  O1a O    18.6693  -18.0601
            24  C1a C    18.6693  -15.2612
BOND        25
            1     6   1 1
            2     4   7 1
            3     1   2 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    7   8 1
            11   12  17 1
            12    2   3 1
            13   13  18 1
            14    8   9 1
            15   14  19 1
            16    3   4 2
            17    3  20 1
            18    9  10 1
            19   17  21 1
            20    4   5 1
            21   20  22 1
            22   10  11 1
            23    2  23 1
            24    5   6 2
            25    1  24 1
///
ENTRY       D02161                      Drug
NAME        Ioxilan (JAN/USP/INN);
            Oxilan-300 (TN)
FORMULA     C18H24I3N3O8
EXACT_MASS  790.8697
MOL_WEIGHT  791.1119
REMARK      ATC code: V08AB12
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 107793-72-6
            PubChem: 7849222
            LigandBox: D02161
            NIKKAJI: J518.532G
ATOM        32
            1   C8y C    17.2342  -11.8026
            2   C8y C    17.2342  -13.2020
            3   C8y C    18.4462  -13.9017
            4   C8y C    19.6581  -13.2020
            5   C8y C    19.6581  -11.8026
            6   C8y C    18.4462  -11.1028
            7   X   I    20.8714  -11.1021
            8   X   I    16.0223  -11.1028
            9   X   I    18.4462  -15.3011
            10  N1c N    20.8718  -13.9017
            11  C5a C    16.0223  -13.9017
            12  N1b N    14.8103  -13.2020
            13  C1b C    13.5984  -13.9017
            14  C1c C    12.3864  -13.2020
            15  C1b C    11.1745  -13.9017
            16  O1a O     9.9625  -13.2020
            17  O5a O    16.0223  -15.3023
            18  O1a O    12.3864  -11.8034
            19  C5a C    18.4462   -9.7042
            20  N1b N    19.6603   -9.0032
            21  O5a O    17.2361   -9.0056
            22  C1b C    20.8739   -9.7042
            23  C1b C    22.0860   -9.0044
            24  O1a O    23.2980   -9.7042
            25  C5a C    22.0860  -13.1996
            26  C1a C    23.3029  -13.9011
            27  O5a O    22.0851  -11.8042
            28  C1b C    20.8727  -15.3033
            29  C1c C    22.0880  -16.0038
            30  C1b C    23.3010  -15.3025
            31  O1a O    22.0889  -17.4028
            32  O1a O    24.5149  -16.0023
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  17 2
            18   14  18 1
            19    6  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   10  25 1
            26   25  26 1
            27   25  27 2
            28   10  28 1
            29   28  29 1
            30   29  30 1
            31   29  31 1
            32   30  32 1
///
ENTRY       D02162                      Drug
NAME        Chlorprothixene hydrochloride (JAN)
FORMULA     C18H18ClNS. HCl
EXACT_MASS  351.0615
MOL_WEIGHT  352.3212
REMARK      ATC code: N05AF03
            Chemical structure group: DG00894
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 6469-93-8
            PubChem: 7849223
            LigandBox: D02162
            NIKKAJI: J369.038E
ATOM        22
            1   C8x C    22.8269  -17.0418
            2   C8x C    22.8269  -18.4444
            3   C8x C    24.0415  -19.1457
            4   C8y C    25.2563  -18.4444
            5   C8y C    25.2563  -17.0418
            6   C8x C    24.0415  -16.3405
            7   S2x S    26.4710  -19.1457
            8   C8y C    27.6857  -18.4444
            9   C8y C    27.6857  -17.0418
            10  C8y C    26.4710  -16.3405
            11  C8x C    28.9006  -19.1457
            12  C8x C    30.1152  -18.4444
            13  C8y C    30.1152  -17.0418
            14  C8x C    28.9006  -16.3405
            15  C2b C    26.4710  -14.9378
            16  C1b C    27.6878  -14.2353
            17  C1b C    28.8866  -14.9276
            18  N1c N    30.0757  -14.2411
            19  C1a C    31.2694  -14.9306
            20  C1a C    30.0759  -12.8341
            21  X   Cl   31.3340  -16.3382
            22  X   Cl   33.3900  -17.7100
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       D02163                      Drug
NAME        Fluphenazine maleate (JAN);
            Flumezin (TN)
FORMULA     C22H26F3N3OS. C4H4O4
EXACT_MASS  553.1858
MOL_WEIGHT  553.5937
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1172
            ATC code: N05AB02
            Chemical structure group: DG00874
            Product (DG00874): D00791<US> D00793<JP/US> D02163<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 78126-11-1
            PubChem: 7849224
            LigandBox: D02163
ATOM        38
            1   C8y C    16.7464  -19.7213
            2   N1y N    17.9613  -19.0204
            3   C8y C    16.7464  -21.1232
            4   C8x C    15.5315  -19.0204
            5   C8y C    19.2230  -19.7213
            6   C1b C    17.9613  -17.6186
            7   S2x S    17.9613  -21.7773
            8   C8x C    15.5315  -21.7773
            9   C8x C    14.3633  -19.7213
            10  C8y C    19.2230  -21.0764
            11  C8x C    20.4380  -19.0204
            12  C1b C    19.2230  -16.9177
            13  C8x C    14.3633  -21.0764
            14  C8x C    20.4380  -21.7773
            15  C8y C    21.6529  -19.7681
            16  C1b C    19.2230  -15.4690
            17  C8x C    21.6529  -21.0764
            18  N1y N    20.4380  -14.7681
            19  C1x C    20.4380  -13.4130
            20  C1x C    21.6062  -15.4690
            21  C1x C    21.6529  -12.7121
            22  C1x C    22.8678  -14.7681
            23  N1y N    22.8678  -13.4130
            24  C1b C    24.1295  -12.7588
            25  C1b C    25.3321  -13.4901
            26  O1a O    26.5577  -12.8192
            27  C1d C    22.8691  -19.0883
            28  X   F    24.0800  -18.4100
            29  X   F    23.5900  -20.3000
            30  X   F    22.1900  -17.9200
            31  C2b C    32.7051  -16.3098
            32  C2b C    31.0687  -16.3098
            33  C6a C    33.3596  -17.4786
            34  C6a C    30.4143  -17.4786
            35  O6a O    32.7051  -18.6475
            36  O6a O    34.7622  -17.4786
            37  O6a O    29.0117  -17.4786
            38  O6a O    31.0687  -18.6475
BOND        40
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   24  25 1
            29   25  26 1
            30   15  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   31  32 2
            35   31  33 1
            36   32  34 1
            37   33  35 1
            38   33  36 2
            39   34  37 1
            40   34  38 2
///
ENTRY       D02164                      Drug
NAME        Cetrimide (JAN)
FORMULA     C17H38N. Br
EXACT_MASS  335.2188
MOL_WEIGHT  336.3943
REMARK      Same as: C11279
            ATC code: D08AJ04 D11AC01
            Chemical structure group: DG00428
            Product (mixture): D04851<JP>
EFFICACY    Disinfectant
COMMENT     alkyl chain length may range form C12 to C16 (see [CPD:C11275], [CPD:C11279], [CPD:C20389])
            Quaternary ammonium compound
DBLINKS     CAS: 8044-71-1
            PubChem: 7849225
            LigandBox: D02164
            NIKKAJI: J257.305I
ATOM        19
            1   N1d N    10.7699  -16.8172 #+
            2   C1b C    11.9789  -16.1074
            3   C1b C    13.1879  -16.8101
            4   C1b C    14.3967  -16.1003
            5   C1b C    15.6056  -16.8030
            6   C1b C    16.8145  -16.0934
            7   C1b C    18.0234  -16.7961
            8   C1b C    19.2253  -16.0863
            9   C1b C    20.4343  -16.7890
            10  C1b C    21.6432  -16.0792
            11  C1b C    22.8520  -16.7819
            12  C1b C    24.0610  -16.0723
            13  C1b C    25.2698  -16.7750
            14  C1a C     9.7789  -15.8192
            15  C1a C     9.5540  -17.5060
            16  C1a C    11.1355  -18.1667
            17  C1b C    26.4829  -16.0736
            18  C1a C    27.6943  -16.7779
            19  X   Br   10.9526  -14.1462 #-
BOND        17
            1    10  11 1
            2    11  12 1
            3     5   6 1
            4    12  13 1
            5     2   3 1
            6     6   7 1
            7     7   8 1
            8     3   4 1
            9     1  14 1
            10    8   9 1
            11    1  15 1
            12    1   2 1
            13    1  16 1
            14    9  10 1
            15   13  17 1
            16   17  18 1
            17    4   5 1
///
ENTRY       D02165                      Drug
NAME        Docetaxel (USP);
            Docetaxel hydrate (JP18);
            Docetaxel trihydrate;
            Taxotere (TN)
FORMULA     C43H53NO14. 3H2O
EXACT_MASS  861.3783
MOL_WEIGHT  861.9251
SOURCE      Taxus baccata [TAX:25629]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4240
            ATC code: L01CD02
            Chemical structure group: DG00694
            Product (DG00694): D07866<JP/US> D02165<JP/US>
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
  DISEASE   Breast cancer [DS:H00031]
            Non-small cell lung cancer [DS:H00014]
            Prostate cancer [DS:H00024]
            Gastric adenocarcinoma [DS:H00018]
            Head and neck cancer [DS:H02420]
COMMENT     Taxane derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 148408-66-6
            PubChem: 7849226
            ChEBI: 59809
            LigandBox: D02165
            NIKKAJI: J1.641.058F
ATOM        61
            1   C1y C    32.5742  -13.7808
            2   C1z C    33.6910  -14.4208
            3   C1y C    31.7651  -14.6598
            4   C1z C    32.5742  -12.4833
            5   C1y C    34.8147  -13.7808
            6   C1x C    34.8615  -15.1657
            7   O7a O    33.6795  -16.7333
            8   C1z C    29.2634  -14.6424
            9   O7a O    31.7828  -17.0106
            10  C5x C    30.8758  -11.4004
            11  C1y C    33.6910  -11.8433
            12  C1a C    32.2419  -11.1918
            13  O2x O    35.9026  -14.5198
            14  C1x C    34.8147  -12.4833
            15  C7a C    34.8907  -17.4372
            16  C1z C    29.2634  -13.3449
            17  C1x C    28.1397  -15.2940
            18  O1a O    29.2458  -15.9047
            19  C7a C    30.6542  -17.6390
            20  C1y C    28.1456  -11.4061
            21  O5x O    30.8921   -9.9875
            22  O1a O    33.6968  -10.5459
            23  C1a C    36.1065  -16.7564
            24  O6a O    34.8790  -18.8398
            25  C2y C    28.1397  -12.7048
            26  C1a C    30.3453  -12.3493
            27  C1a C    30.3397  -13.8451
            28  C1y C    27.0229  -14.6424
            29  C8y C    30.6367  -18.9363
            30  O6a O    29.5423  -16.9756
            31  O1a O    27.0287  -10.7547
            32  C2y C    27.0229  -13.3449
            33  O7a O    25.5388  -15.3814
            34  C1a C    25.9062  -12.4257
            35  C7a C    24.3811  -14.7122
            36  C1c C    23.2119  -15.3874
            37  O6a O    24.3811  -13.3683
            38  C1c C    22.0416  -14.7122
            39  O1a O    23.2119  -16.7313
            40  C8y C    20.8780  -15.3874
            41  N1b N    22.0416  -13.3683
            42  C8x C    19.7089  -14.7122
            43  C8x C    20.8780  -16.7313
            44  C7a C    20.8723  -12.6990
            45  C8x C    18.5384  -15.3874
            46  C8x C    19.7089  -17.4122
            47  O7a O    20.8723  -11.3548
            48  O6a O    19.7089  -13.3683
            49  C8x C    18.5384  -16.7313
            50  C1d C    19.6786  -10.6644
            51  C1a C    19.6786   -9.2840
            52  C1a C    18.4780  -11.3548
            53  C1a C    18.4683   -9.9687
            54  C8x C    29.4189  -19.6179
            55  C8x C    29.4002  -21.0177
            56  C8x C    30.6031  -21.7339
            57  C8x C    31.8209  -21.0524
            58  C8x C    31.8397  -19.6525
            59  O0  O    24.2860  -20.1298
            60  O0  O    24.2860  -20.1298
            61  O0  O    24.2860  -20.1298
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1
BRACKET     1    22.6800  -21.0700   22.6800  -19.1800
            1    24.7100  -19.1800   24.7100  -21.0700
            1  3
  ORIGINAL  1   60
  REPEAT    1   61  62
///
ENTRY       D02166                      Drug
NAME        Mitoxantrone hydrochloride (JAN/USP);
            Novantron (TN)
FORMULA     C22H28N4O6. 2HCl
EXACT_MASS  516.1542
MOL_WEIGHT  517.4028
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
            Transporter substrate
             DG02861  ABCC2 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01DB07
            Chemical structure group: DG00701
            Product (DG00701): D02166<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Multiple sclerosis [DS:H01490]
            Prostate cancer [DS:H00024]
            Acute leukemia [DS:H00003 H00001 H00002]
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
METABOLISM  Transporter: ABCG2 [HSA:9429], ABCC2 [HSA:1244]
INTERACTION  
DBLINKS     CAS: 70476-82-3
            PubChem: 7849227
            ChEBI: 50727
            LigandBox: D02166
            NIKKAJI: J245.513G
ATOM        34
            1   C8x C    14.8029  -16.3363
            2   C8x C    14.8029  -17.7373
            3   C8y C    16.0202  -18.4414
            4   C8y C    16.0202  -15.6392
            5   C8y C    17.2304  -16.3363
            6   C8y C    17.2245  -17.7373
            7   C5x C    18.4357  -18.4465
            8   C5x C    18.4475  -15.6443
            9   C8y C    19.6519  -16.3466
            10  C8y C    19.6393  -17.7439
            11  C8y C    20.8442  -18.4571
            12  C8x C    22.0618  -17.7657
            13  C8x C    22.0743  -16.3684
            14  C8y C    20.8693  -15.6622
            15  O1a O    16.0068  -14.2381
            16  O5x O    18.5059  -14.2381
            17  N1b N    20.8580  -14.2592
            18  O1a O    16.0068  -19.8426
            19  O5x O    18.4219  -19.8426
            20  N1b N    20.8369  -19.8566
            21  C1b C    22.0691  -13.5480
            22  C1b C    23.2800  -14.2521
            23  N1b N    24.4910  -13.5409
            24  C1b C    25.7021  -14.2450
            25  C1b C    26.9130  -13.5339
            26  O1a O    28.1241  -14.2381
            27  C1b C    22.0480  -20.5536
            28  C1b C    23.2589  -19.8495
            29  N1b N    24.4699  -20.5465
            30  C1b C    25.6810  -19.8426
            31  C1b C    26.8919  -20.5396
            32  O1a O    28.1030  -19.8355
            33  X   Cl   31.9160  -17.2232
            34  X   Cl   31.9160  -17.2232
BOND        34
            1     4  15 1
            2     6   7 1
            3     8  16 2
            4     7  10 1
            5    14  17 1
            6     9   8 1
            7     3  18 1
            8     8   5 1
            9     7  19 2
            10    5   4 2
            11   11  20 1
            12    4   1 1
            13   17  21 1
            14   21  22 1
            15    1   2 2
            16   22  23 1
            17    2   3 1
            18   23  24 1
            19    3   6 2
            20   24  25 1
            21    9  10 2
            22   25  26 1
            23   10  11 1
            24   20  27 1
            25   11  12 2
            26   27  28 1
            27   12  13 1
            28   28  29 1
            29   13  14 2
            30   29  30 1
            31   14   9 1
            32   30  31 1
            33    5   6 1
            34   31  32 1
BRACKET     1    30.5900  -18.1300   30.5900  -16.3100
            1    32.8300  -16.3100   32.8300  -18.1300
            1  2
  ORIGINAL  1   33
  REPEAT    1   34
///
ENTRY       D02167                      Drug
NAME        Prenylamine lactate (JAN);
            Segontin (TN)
FORMULA     C24H27N. C3H6O3
EXACT_MASS  419.246
MOL_WEIGHT  419.5558
REMARK      ATC code: C01DX02
            Chemical structure group: DG00232
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 69-43-2
            PubChem: 7849228
            LigandBox: D02167
            NIKKAJI: J252.878I
ATOM        31
            1   O1a O    35.6302  -18.7600
            2   C1c C    36.8426  -19.4601
            3   C6a C    38.0551  -18.7600
            4   O6a O    39.2675  -19.4601
            5   C1a C    36.8426  -20.8601
            6   O6a O    38.0551  -17.3600
            7   C1c C    27.7900  -18.0600
            8   C8y C    26.6000  -18.7600
            9   C8y C    28.9800  -18.7600
            10  C1b C    27.7900  -16.6600
            11  C8x C    26.6000  -20.1600
            12  C8x C    25.3400  -18.0600
            13  C8x C    28.9800  -20.1600
            14  C8x C    30.1700  -17.9900
            15  C1b C    28.9800  -15.9600
            16  C8x C    25.3400  -20.8600
            17  C8x C    24.1500  -18.7600
            18  C8x C    30.2400  -20.8600
            19  C8x C    31.4300  -18.6900
            20  C8x C    24.1500  -20.1600
            21  C8x C    31.4300  -20.0900
            22  N1b N    30.1700  -16.6600
            23  C1c C    31.3600  -15.9600
            24  C1b C    32.5500  -16.6600
            25  C1a C    31.3600  -14.5600
            26  C8y C    33.7400  -15.9600
            27  C8x C    34.9300  -16.6600
            28  C8x C    36.1900  -15.9600
            29  C8x C    36.1900  -14.5600
            30  C8x C    35.0000  -13.8600
            31  C8x C    33.7400  -14.5600
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 2
            11    9  13 2
            12    9  14 1
            13   10  15 1
            14   11  16 2
            15   12  17 1
            16   13  18 1
            17   14  19 2
            18   16  20 1
            19   18  21 2
            20   17  20 2
            21   19  21 1
            22   15  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   24  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
///
ENTRY       D02168                      Drug
NAME        Topotecan hydrochloride (USAN);
            Nogitecan hydrochloride (JAN);
            Hycamtin (TN);
            Potactasol (TN)
FORMULA     C23H23N3O5. HCl
EXACT_MASS  457.1404
MOL_WEIGHT  457.9068
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02920  ABCC4 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 4240
            ATC code: L01CE01
            Chemical structure group: DG00725
            Product (DG00725): D02168<JP/US>
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
  DISEASE   Small cell lung cancer [DS:H00013]
            Ovarian cancer [DS:H00027]
            Cervical cancer [DS:H00030]
COMMENT     Camptothecin [CPD:C01897] derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], ABCC4 [HSA:10257]
INTERACTION  
DBLINKS     CAS: 119413-54-6
            PubChem: 7849229
            LigandBox: D02168
            NIKKAJI: J2.173.467E
ATOM        32
            1   C8y C    32.0215  -19.7287
            2   C8y C    29.7683  -20.8552
            3   N4y N    30.6133  -19.7285
            4   C1x C    29.7683  -18.6020
            5   C8y C    28.4540  -20.4326
            6   C8y C    28.4540  -19.0244
            7   C8x C    27.2336  -18.3673
            8   N5x N    27.2336  -21.1367
            9   C8y C    26.0131  -20.4796
            10  C8y C    26.0131  -19.0714
            11  C8y C    24.8396  -18.3673
            12  C8y C    23.6191  -19.0714
            13  C8x C    23.6191  -20.4796
            14  C8x C    24.8396  -21.1838
            15  C1b C    24.8396  -17.0060
            16  N1c N    23.6191  -16.3019
            17  C1a C    23.6191  -14.8937
            18  C1a C    22.4456  -17.0060
            19  O1a O    22.3987  -18.4143
            20  O5x O    32.7141  -18.5298
            21  C8y C    32.7340  -20.9631
            22  C1x C    34.1280  -20.9630
            23  C8y C    32.0340  -22.1755
            24  C8x C    30.6115  -22.1758
            25  O7x O    34.8251  -22.1700
            26  C7x C    34.1346  -23.3658
            27  C1z C    32.7215  -23.3659
            28  O6a O    34.8251  -24.5616
            29  C1b C    31.3147  -23.3660
            30  C1a C    30.6287  -24.5679
            31  O1a O    32.7215  -24.7659
            32  X   Cl   36.6837  -19.7288
BOND        35
            1     2   3 1
            2     3   4 1
            3     4   6 1
            4     5   2 1
            5     5   6 2
            6     6   7 1
            7     7  10 2
            8     9   8 2
            9     8   5 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20    3   1 1
            21   12  19 1
            22    1  20 2
            23    1  21 1
            24   21  22 1
            25   21  23 2
            26   23  24 1
            27   24   2 2
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  23 1
            32   26  28 2
            33   27  29 1 #Down
            34   29  30 1
            35   27  31 1 #Up
///
ENTRY       D02169                      Drug
NAME        Croconazole hydrochloride (JP18);
            Pilzcin (TN)
FORMULA     C18H15ClN2O. HCl
EXACT_MASS  346.064
MOL_WEIGHT  347.2384
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Chemical structure group: DG01297
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 77174-66-4
            PubChem: 7849230
            LigandBox: D02169
            NIKKAJI: J335.016I
ATOM        23
            1   C8x C    24.0097  -19.9517
            2   C8x C    24.4299  -18.6445
            3   N4y N    23.3095  -17.8043
            4   C8x C    22.1890  -18.6445
            5   N5x N    22.6092  -19.9517
            6   C8y C    24.5232  -14.3497
            7   C8y C    24.5232  -15.7036
            8   C8x C    25.7370  -16.4505
            9   C8x C    26.9508  -15.7503
            10  C8x C    26.9508  -14.3497
            11  C8x C    25.7370  -13.6028
            12  C8x C    18.5010  -12.2490
            13  C8x C    18.5010  -13.6495
            14  C8x C    19.7148  -14.3497
            15  C8y C    20.9286  -13.6495
            16  C8x C    20.9286  -12.2490
            17  C8y C    19.7148  -11.5487
            18  C1b C    22.0957  -14.3497
            19  O2a O    23.3095  -13.6028
            20  C2c C    23.3095  -16.4038
            21  C2a C    22.0957  -15.7036
            22  X   Cl   19.7148  -10.1482
            23  X   Cl   30.5899  -15.0033
BOND        24
            1    11   6 1
            2     1   2 2
            3     2   3 1
            4     3   4 1
            5     4   5 2
            6     5   1 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  16 1
            11   16  17 2
            12   17  12 1
            13    6   7 2
            14   15  18 1
            15    7   8 1
            16   18  19 1
            17   19   6 1
            18    8   9 2
            19    7  20 1
            20   20   3 1
            21    9  10 1
            22   20  21 2
            23   10  11 2
            24   17  22 1
///
ENTRY       D02170                      Drug
NAME        Indeloxazine hydrochloride (JAN/USAN)
FORMULA     C14H17NO2. HCl
EXACT_MASS  267.1026
MOL_WEIGHT  267.7512
REMARK      Chemical structure group: DG02869
EFFICACY    Antidepressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 65043-22-3
            PubChem: 7849231
            LigandBox: D02170
            NIKKAJI: J304.815B
ATOM        18
            1   C8x C    21.5367  -15.4919
            2   C8x C    21.5367  -16.8933
            3   C8y C    22.7513  -17.5940
            4   C8x C    22.7513  -14.7912
            5   C8y C    23.9660  -15.4919
            6   C8y C    23.9660  -16.8933
            7   C1x C    25.3207  -17.3137
            8   C2x C    26.1615  -16.1926
            9   C2x C    25.3207  -15.0715
            10  O2a O    22.7514  -18.9955
            11  C1b C    21.5368  -19.6962
            12  C1y C    20.3222  -18.9955
            13  C1x C    20.3222  -17.6407
            14  N1x N    19.1076  -16.9400
            15  C1x C    17.8930  -17.6407
            16  C1x C    17.8930  -19.0422
            17  O2x O    19.1076  -19.6962
            18  X   Cl   30.0776  -17.8736
BOND        19
            1     7   8 1
            2     8   9 2
            3     9   5 1
            4     4   1 2
            5     3  10 1
            6    10  11 1
            7     1   2 1
            8    11  12 1
            9     2   3 2
            10    3   6 1
            11    5   4 1
            12    5   6 2
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1
///
ENTRY       D02171            Mixture   Drug
NAME        Sennosides (USP);
            Pursennid (TN)
FORMULA     C42H38O20
EXACT_MASS  862.1956
MOL_WEIGHT  862.7391
COMPONENT   (Sennoside A [CPD:C10404] | Sennoside A calcium [CPD:C22099]), (Sennoside B [CPD:C13526] | Sennoside B calcium [CPD:C22100])
SOURCE      Senna alexandrina [TAX:72402]
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2354 2359
            ATC code: A06AB06
            Product: D02171<JP>
EFFICACY    Laxative
COMMENT     senna leaf and cane
            mixture of Sennoside A and B calcium salt
INTERACTION  
DBLINKS     CAS: 517-43-1
            PubChem: 7849232
            ChEBI: 34974
            LigandBox: D02171
            NIKKAJI: J182.274H
ATOM        62
            1   C1y C    17.9093  -11.8975
            2   C1y C    17.9092  -15.6249
            3   C8y C    19.0740  -11.2452
            4   C8y C    16.7446  -11.2452
            5   C8y C    19.0740  -16.2772
            6   C8y C    16.7444  -16.2772
            7   C8y C    19.0740   -9.8941
            8   C8x C    20.2388  -11.9441
            9   C8y C    16.7445   -9.8475
            10  C8x C    15.5331  -11.8975
            11  C8y C    19.0740  -17.6749
            12  C8x C    20.2853  -15.6249
            13  C8y C    16.7444  -17.6749
            14  C8x C    15.5330  -15.6249
            15  C5x C    17.9093   -9.1952
            16  C8y C    20.2854   -9.1952
            17  C8y C    21.4502  -11.2452
            18  C8y C    15.5331   -9.1952
            19  C8x C    14.3682  -11.2452
            20  C5x C    17.9092  -18.3272
            21  C8y C    20.2387  -18.3737
            22  C8y C    21.4501  -16.3237
            23  C8y C    15.5330  -18.3272
            24  C8x C    14.3682  -16.2772
            25  O5x O    17.9093   -7.7975
            26  C8x C    21.4502   -9.8941
            27  O1a O    20.2854   -7.8441
            28  C6a C    22.6149  -11.9441
            29  O2a O    15.5331   -7.7975
            30  C8x C    14.3682   -9.8475
            31  O5x O    17.9092  -19.7249
            32  C8x C    21.4501  -17.6749
            33  O1a O    20.2387  -19.7249
            34  C6a C    22.6149  -15.6249
            35  O2a O    15.5330  -19.7249
            36  C8x C    14.3682  -17.6749
            37  O6a O    23.7798  -11.2452
            38  O6a O    22.6149  -13.2952
            39  C1y C    14.3682   -7.1452
            40  O6a O    23.8263  -16.3237
            41  O6a O    22.6149  -14.2737
            42  C1y C    14.3682  -20.3772
            43  O2x O    14.3682   -5.7474
            44  C1y C    13.1569   -7.7975
            45  O2x O    13.1568  -19.6783
            46  C1y C    14.3682  -21.7284
            47  C1y C    13.1569   -5.0951
            48  C1y C    11.9921   -7.1452
            49  O1a O    13.2035   -9.1952
            50  C1y C    11.9920  -20.3772
            51  C1y C    13.1568  -22.4273
            52  O1a O    15.5330  -22.4273
            53  C1y C    11.9921   -5.7941
            54  C1b C    13.1569   -3.7440
            55  O1a O    10.8273   -7.8441
            56  C1y C    11.9920  -21.7284
            57  C1b C    10.7807  -19.6783
            58  O1a O    13.1568  -23.7784
            59  O1a O    10.7807   -5.0951
            60  O1a O    11.9921   -3.0451
            61  O1a O    10.7807  -22.4273
            62  O1a O     9.6159  -20.3772
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   12  22 2
            22   13  23 1
            23   14  24 2
            24   15  25 2
            25   16  26 2
            26   16  27 1
            27   17  28 1
            28   18  29 1
            29   18  30 2
            30   20  31 2
            31   21  32 2
            32   21  33 1
            33   22  34 1
            34   23  35 1
            35   23  36 2
            36   28  37 1
            37   28  38 2
            38   39  29 1 #Up
            39   34  40 1
            40   34  41 2
            41   42  35 1 #Up
            42   39  43 1
            43   39  44 1
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   47  54 1 #Up
            54   48  55 1 #Up
            55   50  56 1
            56   50  57 1 #Up
            57   51  58 1 #Up
            58   53  59 1 #Down
            59   54  60 1
            60   56  61 1 #Down
            61    9  15 1
            62   13  20 1
            63   17  26 1
            64   19  30 1
            65   22  32 1
            66   24  36 1
            67   48  53 1
            68   51  56 1
            69   57  62 1
///
ENTRY       D02172                      Drug
NAME        Noscapine hydrochloride hydrate (JP18)
FORMULA     C22H23NO7. HCl. xH2O
REMARK      ATC code: R05DA07
            Chemical structure group: DG01077
EFFICACY    Antitussive
COMMENT     Isoquinoline Alkaloids: Phthalideisoquinoline
            Opium alkaloid
DBLINKS     PubChem: 7849233
            LigandBox: D02172
ATOM        32
            1   C1y C    17.5667  -15.3316
            2   C8y C    16.6352  -16.3563
            3   C1y C    17.5667  -13.9343
            4   O7x O    18.8708  -15.8905
            5   C8y C    17.3338  -17.5673
            6   C8x C    15.2379  -16.3563
            7   C8y C    16.3557  -13.2357
            8   N1y N    18.7777  -13.2357
            9   C7x C    18.6845  -17.2878
            10  C8y C    16.6818  -18.7783
            11  C8x C    14.5393  -17.6139
            12  C8y C    16.3557  -11.8384
            13  C8y C    15.1913  -13.9343
            14  C1x C    18.7777  -11.8384
            15  C1a C    19.9887  -13.9343
            16  C8y C    15.2379  -18.7783
            17  O2a O    17.3804  -19.9892
            18  C8x C    15.1913  -11.1398
            19  C1x C    17.6133  -11.1398
            20  C8y C    13.9803  -13.2357
            21  O2a O    14.5858  -19.9892
            22  C1a C    16.6818  -21.2002
            23  C8y C    13.9803  -11.8384
            24  O2x O    12.6296  -13.6549
            25  O2x O    12.6296  -11.3727
            26  C1x C    11.7913  -12.5371
            27  C1a C    15.2845  -21.2002
            28  O6a O    19.7558  -18.2193
            29  O2a O    15.1913  -15.3316
            30  C1a C    13.9803  -16.0303
            31  X   Cl   24.4300  -14.9100
            32  O0  O    24.0800  -18.0600
BOND        34
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11    8  15 1
            12   10  16 2
            13   10  17 1
            14   12  18 1
            15   12  19 1
            16   13  20 2
            17   16  21 1
            18   17  22 1
            19   18  23 2
            20   20  24 1
            21   23  25 1
            22   24  26 1
            23    5   9 1
            24   11  16 1
            25   14  19 1
            26   20  23 1
            27   25  26 1
            28   21  27 1
            29    1   2 1
            30    9  28 2
            31    1   3 1
            32   13  29 1
            33    1   4 1
            34   29  30 1
BRACKET     1    22.2600  -19.0400   22.2600  -17.3600
            1    24.8500  -17.3600   24.8500  -19.0400
            1  x
  ORIGINAL  1   34
  REPEAT    1 
///
ENTRY       D02173                      Drug
NAME        Galantamine hydrobromide (JAN/USP);
            Razadyne (TN);
            Reminyl (TN)
FORMULA     C17H21NO3. HBr
EXACT_MASS  367.0783
MOL_WEIGHT  368.2655
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01968  Antidementia agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1190
            ATC code: N06DA04
            Chemical structure group: DG00985
            Product (DG00985): D02173<JP/US>
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
  DISEASE   Dementia of the Alzheimer's type [DS:H00056]
TARGET      ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1953-04-4
            PubChem: 7849234
            LigandBox: D02173
            NIKKAJI: J220.074K
ATOM        22
            1   X   Br   26.7123  -22.0590
            2   C8y C    21.3562  -22.9628
            3   C1x C    22.4064  -23.7330
            4   N1y N    23.7367  -23.4529
            5   C1x C    24.2969  -22.1927
            6   C8y C    21.3562  -21.5625
            7   C1x C    23.7367  -21.0024
            8   C1z C    22.4064  -20.5123
            9   C1a C    24.6470  -24.5032
            10  C8x C    20.1659  -23.6630
            11  C8x C    18.9756  -22.9628
            12  C8y C    18.9756  -21.5625
            13  C8y C    20.1659  -20.8623
            14  O2a O    17.7854  -20.9324
            15  O2x O    20.5160  -19.2520
            16  C1y C    21.9163  -19.1820
            17  C1x C    22.5465  -18.0617
            18  C1y C    23.9468  -18.0617
            19  C2x C    24.6470  -19.2520
            20  C2x C    23.9468  -20.5123
            21  O1a O    24.6470  -16.8014
            22  C1a C    16.5992  -21.6765
BOND        24
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     8   7 1 #Down
            8     4   9 1
            9     2  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    6  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17    8  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    8  20 1
            22   20  19 2
            23   18  21 1 #Up
            24   14  22 1
///
ENTRY       D02174                      Drug
NAME        Dexamethasone acetate (JAN/USP);
            Decadronal (TN)
FORMULA     C24H31FO6. H2O
EXACT_MASS  452.221
MOL_WEIGHT  452.513
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 55812-90-3
            PubChem: 7849235
            LigandBox: D02174
ATOM        32
            1   C2x C    17.7128  -16.5491
            2   C5x C    17.7128  -17.9064
            3   C2x C    18.8882  -18.5850
            4   C2y C    20.0636  -17.9064
            5   C1z C    20.0636  -16.5491
            6   C2x C    18.8882  -15.8705
            7   C1x C    21.2391  -18.5850
            8   C1x C    22.4144  -17.9064
            9   C1y C    22.4144  -16.5491
            10  C1z C    21.2391  -15.8705
            11  C1y C    23.5899  -15.8705
            12  C1z C    23.5899  -14.5132
            13  C1x C    22.4144  -13.8346
            14  C1y C    21.2391  -14.5132
            15  C1x C    25.9407  -15.8705
            16  C1y C    25.9407  -14.5132
            17  C1z C    24.7653  -13.8346
            18  C1a C    20.0636  -15.1918
            19  O1a O    20.0656  -13.8358
            20  C1a C    23.5899  -13.1560
            21  C1a C    27.1036  -13.8417
            22  C5a C    24.7653  -12.1381
            23  X   F    21.2391  -17.2277
            24  O1a O    25.9407  -12.9465
            25  O5x O    16.5375  -18.5850
            26  O5a O    25.9447  -11.4572
            27  C1b C    23.5938  -11.4617
            28  O7a O    22.4368  -12.1299
            29  C7a C    21.2411  -11.4393
            30  C1a C    20.0186  -12.1452
            31  O6a O    21.2419  -10.0104
            32  O0  O    28.9100  -16.8700
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       D02175            Mixture   Drug
NAME        Compound oxycodone (JP18);
            Pavinal (TN)
COMPONENT   Oxycodone hydrochloride hydrate [DR:D05462], Hydrocotarnine hydrochloride [DR:D02031]
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02AA05
            Chemical structure group: DG00813
            Product (DG00813): D00847<US> D05462<JP>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 7849236
            LigandBox: D02175
///
ENTRY       D02176                      Drug
NAME        Levocarnitine (JAN/USP/INN);
            L-Carnitine;
            Carnitor (TN)
FORMULA     C7H15NO3
EXACT_MASS  161.1052
MOL_WEIGHT  161.1989
REMARK      Same as: C00318
            Therapeutic category: 3999
            ATC code: A16AA01
            Chemical structure group: DG00143
            Product (DG00143): D02176<JP/US> D02030<JP>
EFFICACY    Replenisher (carnitine)
  DISEASE   Primary systemic carnitine deficiency [DS:H01589]
INTERACTION  
DBLINKS     CAS: 541-15-1
            PubChem: 7849237
            ChEBI: 16347
            PDB-CCD: 152
            LigandBox: D02176
            NIKKAJI: J9.362I
ATOM        11
            1   C1b C    33.2623  -16.1117
            2   N1d N    34.4133  -16.8809 #+
            3   C1c C    32.0302  -16.7305
            4   C1a C    34.4655  -18.2633
            5   C1a C    35.7321  -17.3147
            6   C1b C    30.8099  -16.1058
            7   O1a O    32.0302  -18.2344
            8   C6a C    29.6588  -16.8578
            9   O6a O    28.3920  -16.2388 #-
            10  O6a O    29.6530  -18.1534
            11  C1a C    35.8942  -16.0468
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1
///
ENTRY       D02177                      Drug
NAME        Bleomycin sulfate (JP18/USP);
            Blenoxane (TN)
FORMULA     C50H71N16O21S2R. xH2SO4
REMARK      Therapeutic category: 4234
            ATC code: L01DC01
            Chemical structure group: DG00705
            Product (DG00705): D02177<JP/US> D03229<JP>
EFFICACY    Antibiotic, Antineoplastic
  DISEASE   Squamous cell carcinoma [DS:H00040]
            Hodgkin's disease [DS:H00007]
            Non-Hodgkin's lymphoma [DS:H02418]
            Testicular carcinoma [DS:H00023]
            Choriocarcinoma [DS:H00028]
COMMENT     Mixture of basic cytotoxic glycopeptide, sulfate salt of Bleomycin [CPD:C15773]
            DNA synthesis inhibitor
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 9041-93-4
            PubChem: 7849238
            ChEBI: 34582
            NIKKAJI: J2.200.722J
ATOM        95
            1   S4a S    38.3283  -13.3487
            2   O1d O    38.3920  -11.9443
            3   O1d O    38.3920  -14.7528
            4   O1d O    39.7327  -13.3487
            5   O1d O    36.9242  -13.3487
            6   C1c C    32.2940  -16.7678
            7   C5a C    33.4825  -16.0687
            8   N1b N    34.6708  -16.7678
            9   C1c C    32.2940  -18.1658
            10  O1a O    31.1056  -18.8648
            11  C1a C    33.4825  -18.8648
            12  O5a O    33.4825  -14.6705
            13  C1b C    35.8593  -16.0687
            14  C1c C    24.0452  -19.4241
            15  C5a C    25.2335  -18.7250
            16  N1b N    26.3520  -19.4241
            17  O5a O    25.2335  -17.3269
            18  C1c C    27.5404  -18.7250
            19  C1c C    27.5404  -16.7678
            20  C1c C    28.7290  -16.0687
            21  O1a O    26.3520  -16.0687
            22  C5a C    29.9173  -16.7678
            23  N1b N    31.1056  -16.0687
            24  O5a O    29.9173  -18.1658
            25  C1a C    28.7290  -14.6705
            26  C1a C    28.7290  -19.4241
            27  N5x N    19.2216  -15.2299
            28  C8y C    19.2216  -16.6280
            29  C8y C    20.4101  -17.3269
            30  C8y C    21.6684  -16.6280
            31  N5x N    21.6684  -15.2299
            32  C8y C    20.4101  -14.5308
            33  C1c C    20.4101  -13.1326
            34  N1a N    18.0334  -17.3269
            35  C5a C    22.8568  -17.3269
            36  N1b N    21.5986  -12.4334
            37  C1b C    22.7869  -13.1326
            38  C1c C    23.9753  -12.4334
            39  C5a C    25.1636  -13.1326
            40  N1a N    23.9753  -11.0353
            41  N1a N    26.3520  -12.4334
            42  O5a O    25.1636  -14.5308
            43  O5a O    24.0452  -16.6280
            44  N1b N    22.8568  -18.7250
            45  C1a C    20.4101  -18.7250
            46  C1b C    19.2216  -12.4334
            47  C5a C    18.0334  -13.1326
            48  N1a N    16.8449  -12.4334
            49  O5a O    18.0334  -14.5308
            50  C1b C    37.0476  -16.7678
            51  C8y C    37.0476  -18.1658
            52  S2x S    35.9292  -19.0047
            53  C8x C    36.3486  -20.3328
            54  C8y C    37.8165  -20.3328
            55  N5x N    38.2361  -19.0047
            56  C1c C    24.0452  -20.8223
            57  O2a O    22.8568  -21.5214
            58  C1y C    21.5986  -20.8922
            59  O2x O    20.4101  -20.1931
            60  C1y C    19.1519  -20.8922
            61  C1y C    19.1519  -22.2903
            62  C1y C    20.4101  -22.9893
            63  C1y C    21.5986  -22.2903
            64  C1b C    17.9634  -20.1931
            65  O1a O    16.7751  -20.8922
            66  O1a O    17.9634  -22.9893
            67  O1a O    20.4101  -24.3174
            68  O2a O    22.7869  -22.9893
            69  C1y C    22.7869  -24.3174
            70  O2x O    21.5986  -25.0166
            71  C1y C    21.5986  -26.4148
            72  C1y C    22.7869  -27.1137
            73  C1y C    24.0452  -26.4148
            74  C1y C    24.0452  -25.0166
            75  C1b C    20.4101  -27.1137
            76  O1a O    22.7869  -28.5118
            77  O7a O    25.4432  -27.1137
            78  O1a O    25.2335  -24.3174
            79  C8y C    25.2335  -21.5214
            80  N5x N    25.2335  -22.9194
            81  C8x C    26.4918  -23.3388
            82  N4x N    27.3307  -22.2204
            83  C8x C    26.4918  -21.1019
            84  S2x S    37.6913  -22.6745
            85  C8y C    38.5157  -21.5437
            86  C8x C    38.5129  -23.8057
            87  C8y C    39.8428  -23.3739
            88  N5x N    39.8430  -21.9759
            89  C5a C    41.0533  -24.0733
            90  R   R    42.2643  -23.3744
            91  O5a O    41.0535  -25.5057
            92  C7a C    26.8694  -26.4246
            93  N1a N    28.0494  -27.1187
            94  O6a O    26.8812  -25.0172
            95  O1a O    19.1937  -26.4246
BOND        99
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     6   9 1
            8     9  10 1 #Up
            9     9  11 1
            10    7  12 2
            11    8  13 1
            12   14  15 1
            13   15  16 1
            14   15  17 2
            15   16  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Up
            19   20  22 1
            20   22  23 1
            21   22  24 2
            22   20  25 1 #Down
            23   18  26 1 #Up
            24   27  28 2
            25   28  29 1
            26   29  30 2
            27   30  31 1
            28   31  32 2
            29   27  32 1
            30   32  33 1
            31   28  34 1
            32   30  35 1
            33   33  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   38  40 1 #Down
            38   39  41 1
            39   39  42 2
            40   35  43 2
            41   35  44 1
            42   29  45 1
            43   46  47 1
            44   33  46 1 #Down
            45   47  48 1
            46   47  49 2
            47   14  44 1 #Down
            48    6  23 1 #Down
            49   13  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55   51  55 2
            56   14  56 1
            57   58  57 1 #Up
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   58  63 1
            64   60  64 1 #Down
            65   64  65 1
            66   61  66 1 #Down
            67   62  67 1 #Up
            68   63  68 1 #Up
            69   69  68 1 #Down
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   69  74 1
            76   71  75 1 #Up
            77   72  76 1 #Down
            78   73  77 1 #Up
            79   74  78 1 #Up
            80   56  79 1
            81   79  80 1
            82   80  81 2
            83   81  82 1
            84   82  83 1
            85   79  83 2
            86   56  57 1 #Down
            87   84  85 1
            88   54  85 1
            89   84  86 1
            90   86  87 2
            91   87  88 1
            92   85  88 2
            93   87  89 1
            94   89  90 1
            95   89  91 2
            96   77  92 1
            97   92  93 1
            98   92  94 2
            99   75  95 1
BRACKET     1    35.4900  -15.1200   35.4900  -11.2000
            1    40.8100  -11.2000   40.8100  -15.1200
            1  x
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D02178                      Drug
NAME        Grepafloxacin hydrochloride (JAN/USAN);
            Raxar (TN)
FORMULA     C19H22FN3O3. HCl
EXACT_MASS  395.1412
MOL_WEIGHT  395.8556
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA11
            Chemical structure group: DG00623
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
INTERACTION  
DBLINKS     CAS: 161967-81-3
            PubChem: 7849239
            LigandBox: D02178
ATOM        27
            1   C8y C    18.7662  -14.4318
            2   C8y C    18.7662  -15.8327
            3   C8x C    19.9832  -16.5296
            4   C8y C    19.9832  -13.7278
            5   C8y C    21.1862  -14.4318
            6   C8y C    21.1800  -15.8327
            7   N4y N    22.3913  -16.5347
            8   C8x C    23.6086  -15.8430
            9   C8y C    23.6145  -14.4420
            10  C8y C    22.4033  -13.7331
            11  C1y C    22.3774  -17.9306
            12  C6a C    24.8203  -13.7278
            13  O6a O    24.8833  -12.3269
            14  O6a O    26.0311  -14.4318
            15  C1a C    19.9698  -12.3269
            16  X   F    17.5481  -13.7278
            17  N1y N    17.5481  -16.5225
            18  C1x C    16.3381  -15.8189
            19  C1x C    15.1205  -16.5089
            20  N1x N    15.1124  -17.9095
            21  C1y C    16.3222  -18.6201
            22  C1x C    17.5401  -17.9233
            23  C1a C    16.3091  -20.0144
            24  C1x C    21.6683  -19.1310
            25  C1x C    23.0683  -19.1424
            26  O5x O    22.3916  -12.3269
            27  X   Cl   29.1020  -15.4718
BOND        29
            1     2   3 2
            2    12  13 2
            3     3   6 1
            4    12  14 1
            5     5   4 1
            6     4  15 1
            7     4   1 2
            8     1  16 1
            9     5   6 2
            10    2  17 1
            11    6   7 1
            12    7   8 1
            13    8   9 2
            14    9  10 1
            15   10   5 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22   21  23 1
            23    7  11 1
            24    1   2 1
            25   11  24 1
            26   11  25 1
            27   25  24 1
            28    9  12 1
            29   10  26 2
///
ENTRY       D02179                      Drug
NAME        Pyridoxine hydrochloride (JP18/USP);
            Hexa-betalin (TN)
FORMULA     C8H11NO3. HCl
EXACT_MASS  205.0506
MOL_WEIGHT  205.6388
REMARK      Therapeutic category: 3134
            ATC code: A11HA02
            Chemical structure group: DG00128
            Product (DG00128): D02179<JP/US>
            Product (mixture): D04901<JP> D04904<JP> D04911<JP> D04913<JP> D04915<JP> D04917<JP> D04935<JP> D04937<JP> D07851<JP> D08830<JP> D10357<US>
EFFICACY    Supplement (vitamin B6)
COMMENT     Coenzyme form of vitamin B6
INTERACTION  
DBLINKS     CAS: 58-56-0
            PubChem: 7849240
            ChEBI: 30961
            LigandBox: D02179
            NIKKAJI: J139.032E
ATOM        13
            1   C8y C    23.1689  -18.0827
            2   C8y C    24.3846  -18.7842
            3   C8y C    21.9532  -18.7842
            4   C1b C    23.1689  -16.6799
            5   C8x C    24.3846  -20.1869
            6   C1b C    25.6004  -18.0827
            7   C8y C    21.9532  -20.1869
            8   O1a O    20.7373  -18.0827
            9   O1a O    24.3379  -15.9785
            10  N5x N    23.1689  -20.8883
            11  O1a O    26.8161  -18.7842
            12  C1a C    20.7373  -20.8883
            13  X   Cl   29.9834  -18.8301
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
///
ENTRY       D02181                      Drug
NAME        Sisomicin sulfate (JAN/USP);
            Siseptin (TN)
FORMULA     (C19H37N5O7)2. 5H2SO4
EXACT_MASS  1384.3755
MOL_WEIGHT  1385.4452
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB08
            Chemical structure group: DG00610
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 53179-09-2
            PubChem: 7849241
            LigandBox: D02181
            NIKKAJI: J365.084G
ATOM        87
            1   C1y C    28.1673  -17.0155
            2   C1y C    29.3663  -17.7176
            3   C1y C    28.1673  -15.6094
            4   O2a O    26.9496  -17.6942
            5   C1x C    30.5770  -17.0272
            6   N1a N    29.3604  -19.1295
            7   C1y C    29.3780  -14.9193
            8   O1a O    26.9613  -14.9076
            9   C1y C    25.7318  -18.3959
            10  C1y C    30.5711  -15.6341
            11  O2a O    29.4085  -13.5203
            12  C1y C    25.7445  -19.7950
            13  O2x O    24.5210  -17.7000
            14  N1a N    31.9281  -15.2645
            15  C1y C    30.6320  -12.8358
            16  C1y C    24.5326  -20.4980
            17  O1a O    26.9554  -20.4794
            18  C1x C    23.3033  -18.4147
            19  O2x O    31.8439  -13.5203
            20  C1y C    30.6320  -11.4310
            21  C1z C    23.3091  -19.8007
            22  N1b N    24.5515  -21.8971
            23  C2y C    33.0487  -12.8358
            24  C1x C    31.8439  -10.7279
            25  N1a N    29.4202  -10.7279
            26  O1a O    21.8795  -20.0255
            27  C1a C    23.5513  -22.8844
            28  C2x C    33.0487  -11.4310
            29  C1b C    34.2723  -13.5203
            30  N1a N    34.2782  -14.9193
            31  C1a C    23.0554  -21.1867
            32  S4a S    40.7256  -16.5812
            33  O1d O    39.3266  -16.5753
            34  O1d O    42.1247  -16.5812
            35  O1d O    40.7197  -15.1879
            36  O1d O    40.7197  -17.9803
            37  C1y C    28.1673  -17.0155
            38  C1y C    29.3663  -17.7176
            39  C1x C    30.5770  -17.0272
            40  C1y C    30.5711  -15.6341
            41  N1a N    31.9281  -15.2645
            42  C1y C    29.3780  -14.9193
            43  C1y C    28.1673  -15.6094
            44  O1a O    26.9613  -14.9076
            45  O2a O    29.4085  -13.5203
            46  C1y C    30.6320  -12.8358
            47  O2x O    31.8439  -13.5203
            48  C2y C    33.0487  -12.8358
            49  C2x C    33.0487  -11.4310
            50  C1x C    31.8439  -10.7279
            51  C1y C    30.6320  -11.4310
            52  N1a N    29.4202  -10.7279
            53  C1b C    34.2723  -13.5203
            54  N1a N    34.2782  -14.9193
            55  N1a N    29.3604  -19.1295
            56  O2a O    26.9496  -17.6942
            57  C1y C    25.7318  -18.3959
            58  C1y C    25.7445  -19.7950
            59  C1y C    24.5326  -20.4980
            60  C1z C    23.3091  -19.8007
            61  C1x C    23.3033  -18.4147
            62  O2x O    24.5210  -17.7000
            63  O1a O    21.8795  -20.0255
            64  C1a C    23.0554  -21.1867
            65  N1b N    24.5515  -21.8971
            66  C1a C    23.5513  -22.8844
            67  O1a O    26.9554  -20.4794
            68  S4a S    40.7256  -16.5812
            69  O1d O    39.3266  -16.5753
            70  O1d O    42.1247  -16.5812
            71  O1d O    40.7197  -15.1879
            72  O1d O    40.7197  -17.9803
            73  S4a S    40.7256  -16.5812
            74  O1d O    39.3266  -16.5753
            75  O1d O    42.1247  -16.5812
            76  O1d O    40.7197  -15.1879
            77  O1d O    40.7197  -17.9803
            78  S4a S    40.7256  -16.5812
            79  O1d O    39.3266  -16.5753
            80  O1d O    42.1247  -16.5812
            81  O1d O    40.7197  -15.1879
            82  O1d O    40.7197  -17.9803
            83  S4a S    40.7256  -16.5812
            84  O1d O    39.3266  -16.5753
            85  O1d O    42.1247  -16.5812
            86  O1d O    40.7197  -15.1879
            87  O1d O    40.7197  -17.9803
BOND        86
            1    18  21 1
            2    24  28 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     3   8 1 #Up
            10    9   4 1 #Down
            11    5  10 1
            12    7  11 1 #Down
            13    9  12 1
            14    9  13 1
            15   10  14 1 #Up
            16   15  11 1 #Down
            17   12  16 1
            18   12  17 1 #Down
            19   13  18 1
            20   15  19 1
            21   15  20 1
            22   16  21 1
            23   16  22 1 #Up
            24   19  23 1
            25   20  24 1
            26   20  25 1 #Down
            27   21  26 1 #Up
            28   22  27 1
            29   23  28 2
            30   23  29 1
            31   29  30 1
            32    7  10 1
            33   21  31 1 #Down
            34   61  60 1
            35   50  49 1
            36   37  38 1
            37   37  43 1
            38   37  56 1 #Down
            39   38  39 1
            40   38  55 1 #Up
            41   43  42 1
            42   43  44 1 #Up
            43   57  56 1 #Down
            44   39  40 1
            45   42  45 1 #Down
            46   57  58 1
            47   57  62 1
            48   40  41 1 #Up
            49   46  45 1 #Down
            50   58  59 1
            51   58  67 1 #Down
            52   62  61 1
            53   46  47 1
            54   46  51 1
            55   59  60 1
            56   59  65 1 #Up
            57   47  48 1
            58   51  50 1
            59   51  52 1 #Down
            60   60  63 1 #Up
            61   65  66 1
            62   48  49 2
            63   48  53 1
            64   53  54 1
            65   42  40 1
            66   60  64 1 #Down
            67   32  33 1
            68   32  34 1
            69   32  35 2
            70   32  36 2
            71   68  69 1
            72   68  70 1
            73   68  71 2
            74   68  72 2
            75   73  74 1
            76   73  75 1
            77   73  76 2
            78   73  77 2
            79   78  79 1
            80   78  80 1
            81   78  81 2
            82   78  82 2
            83   83  84 1
            84   83  85 1
            85   83  86 2
            86   83  87 2
BRACKET     1    20.4400  -24.2900   20.4400  -10.0800
            1    35.7700  -10.0800   35.7700  -24.2900
            1  2
  ORIGINAL  1    1   2   5  10  14   7   3   8  11  15  19  23  28  24  20  25
            1   29  30   6   4   9  12  16  21  18  13  26  31  22  27  17
  REPEAT    1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            2    37.8700  -18.9000   37.8700  -14.2800
            2    43.4000  -14.2800   43.4000  -18.9000
            2  5
  ORIGINAL  2   32  33  34  35  36
  REPEAT    2   68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
            2   84  85  86  87
///
ENTRY       D02182                      Drug
NAME        Cocaine hydrochloride (JP18/USP);
            Cocaine hydrochloride (TN)
FORMULA     C17H21NO4. HCl
EXACT_MASS  339.1237
MOL_WEIGHT  339.8139
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Therapeutic category: 8121
            ATC code: N01BC01 R02AD03 S01HA01 S02DA02
            Chemical structure group: DG00808
            Product (DG00808): D02182<JP/US>
EFFICACY    Anesthetic (topical), Narcotic
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            KCNH2 [HSA:3757] [KO:K04905]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 53-21-4
            PubChem: 7849242
            ChEBI: 613010
            LigandBox: D02182
            NIKKAJI: J44.372G
ATOM        23
            1   X   Cl   31.4535  -15.3767
            2   C1x C    19.8800  -16.3800
            3   C1x C    20.2300  -15.1900
            4   C1y C    21.0700  -16.1000
            5   C1y C    21.4200  -14.9100
            6   N1y N    20.1600  -13.5800
            7   C1x C    22.9600  -16.1000
            8   C1y C    22.6800  -14.9100
            9   C1y C    24.0100  -16.6600
            10  O7a O    25.0600  -17.5000
            11  C7a C    26.2500  -17.5000
            12  C8y C    26.8800  -16.4500
            13  O6a O    26.8800  -18.6900
            14  C1a C    19.3900  -12.3900
            15  C8x C    28.2800  -16.4500
            16  C8x C    28.9800  -15.1900
            17  C8x C    28.2800  -14.0000
            18  C8x C    26.8800  -14.0000
            19  C8x C    26.1800  -15.2600
            20  C7a C    23.3100  -13.6500
            21  O7a O    24.7100  -13.6500
            22  O6a O    22.5400  -12.4600
            23  C1a C    25.4100  -12.3900
BOND        24
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12    5   6 1
            13    8   9 1
            14    6  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21    8  20 1 #Up
            22   20  21 1
            23   20  22 2
            24   21  23 1
///
ENTRY       D02183                      Drug
NAME        Sodium lactate (JAN/USP);
            Mediject L (TN)
FORMULA     C3H5O3. Na
EXACT_MASS  112.0136
MOL_WEIGHT  112.0598
REMARK      Therapeutic category: 3319
            Product: D02183<JP>
EFFICACY    Replenisher (electrolyte)
INTERACTION  
DBLINKS     CAS: 72-17-3
            PubChem: 7849243
            ChEBI: 75228
            LigandBox: D02183
            NIKKAJI: J1.170C
ATOM        7
            1   C1c C    25.6376  -18.4364
            2   C6a C    26.8624  -17.7769
            3   C1a C    25.6376  -19.8497
            4   O1a O    24.4127  -17.7769
            5   O6a O    28.0873  -18.4364 #-
            6   O6a O    26.8624  -16.3636
            7   Z   Na   29.6699  -18.4420 #+
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       D02184                      Drug
NAME        Erythromycin stearate (JP18/USP);
            Bristamycin (TN)
FORMULA     C37H67NO13. C18H36O2
EXACT_MASS  1017.7328
MOL_WEIGHT  1018.404
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6141
            ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Listeriosis [DS:H00332]
            Pertussis [DS:H00319]
            Diphtheria [DS:H00343]
            Amebiasis [DS:H00360]
            Syphilis [DS:H00354]
            Legionnaires' disease [DS:H00311]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 643-22-1
            PubChem: 7849244
            ChEBI: 34742
            LigandBox: D02184
            NIKKAJI: J356.134H
ATOM        71
            1   C1y C    15.6101  -25.5663
            2   C1z C    15.6101  -24.2032
            3   C1y C    14.4261  -26.2422
            4   O2a O    17.5913  -26.2826
            5   C1x C    14.4261  -23.5216
            6   O1a O    16.6382  -23.2155
            7   C1a C    16.8924  -24.6363
            8   C1y C    14.4261  -27.6054
            9   C1a C    13.4554  -25.2206
            10  C1y C    19.1691  -25.5678
            11  C1y C    14.4261  -22.1526
            12  O2a O    15.1655  -28.9628
            13  C1y C    13.2535  -28.2871
            14  C1y C    20.3372  -26.2590
            15  O2x O    19.1811  -24.2052
            16  C5x C    13.2535  -21.4767
            17  C1a C    15.6101  -21.4767
            18  C1y C    16.6814  -29.3807
            19  C7x C    12.0694  -27.6054
            20  C1a C    13.2535  -29.6501
            21  C1y C    21.5926  -25.5974
            22  O1a O    20.3281  -27.6267
            23  C1y C    20.3715  -23.5409
            24  C1y C    12.0694  -22.1526
            25  O5x O    13.2535  -20.1135
            26  C1x C    16.6814  -30.7381
            27  O2x O    17.8656  -28.6992
            28  O7x O    12.0694  -26.2422
            29  O6a O    11.0123  -28.5527
            30  C1x C    21.5370  -24.2399
            31  N1c N    22.6955  -26.2858
            32  C1a C    20.3912  -22.1804
            33  C1y C    12.0694  -23.5216
            34  C1a C    10.8911  -21.4767
            35  C1z C    17.8656  -31.4255
            36  C1y C    19.0380  -29.3807
            37  C1y C    10.8911  -25.5663
            38  C1z C    10.8911  -24.2032
            39  O1a O    13.2535  -24.2032
            40  C1y C    19.0380  -30.7381
            41  O2a O    17.8656  -32.7483
            42  C1a C    19.3096  -32.4075
            43  C1a C    20.2222  -28.7050
            44  C1b C     9.7127  -26.2422
            45  C1a C     9.6435  -24.7691
            46  O1a O     9.6435  -23.5159
            47  O1a O    20.2222  -31.4255
            48  C1a C    18.9630  -33.7072
            49  C1a C     9.7477  -27.3627
            50  C1a C    23.9418  -25.5783
            51  C1a C    22.6861  -27.6475
            52  C6a C    24.7800  -30.7300
            53  C1b C    25.9700  -31.4300
            54  O6a O    23.5900  -31.4300
            55  C1b C    27.1600  -30.7300
            56  C1b C    28.3500  -31.4300
            57  C1b C    29.5400  -30.7300
            58  C1b C    30.7300  -31.4300
            59  C1b C    31.9200  -30.7300
            60  C1b C    33.1100  -31.4300
            61  C1b C    34.3000  -30.7300
            62  C1b C    35.4900  -31.4300
            63  C1b C    36.6800  -30.7300
            64  C1b C    37.8700  -31.4300
            65  C1b C    39.0600  -30.7300
            66  C1b C    40.2500  -31.4300
            67  C1b C    41.4400  -30.7300
            68  C1b C    42.6300  -31.4300
            69  C1b C    43.8200  -30.7300
            70  C1a C    45.0100  -31.4300
            71  O6a O    24.7800  -29.3300
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
            54   52  53 1
            55   52  54 1
            56   53  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   52  71 2
///
ENTRY       D02185                      Drug
NAME        Chloramphenicol sodium succinate (JP18/USP);
            Chloromycetin succinate (TN)
FORMULA     C15H15Cl2N2O8. Na
EXACT_MASS  444.0103
MOL_WEIGHT  445.184
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      Same as: C13962
            Therapeutic category: 6151
            ATC code: D06AX02 D10AF03 G01AA05 J01BA01 S01AA01 S02AA01 S03AA08
            Chemical structure group: DG00399
            Product (DG00399): D00104<JP> D02185<JP/US>
EFFICACY    Antibacterial, Antirickettsial, Protein biosynthesis inhibitor
  DISEASE   Typhoid [DS:H00111]
            Cystic fibrosis [DS:H00218]
COMMENT     Amphenicol derivative
            Active form of prodrug: Chloramphenicol [DR:D00104]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 982-57-0
            PubChem: 7849245
            ChEBI: 3606
            LigandBox: D02185
            NIKKAJI: J74.861G
ATOM        28
            1   C8y C    21.3161  -15.5137
            2   C1c C    21.3153  -16.9056
            3   C8x C    20.1197  -14.7987
            4   C8x C    22.5374  -14.8000
            5   C1c C    22.5186  -17.6023
            6   O1a O    20.1125  -17.5884
            7   C8x C    20.1205  -13.3951
            8   C8x C    22.5380  -13.3964
            9   N1b N    23.7158  -16.9128
            10  C8y C    21.3175  -12.7058
            11  C5a C    24.9188  -17.6095
            12  N2b N    21.3185  -11.3139 #+
            13  C1c C    26.1289  -16.9199
            14  O5a O    24.9182  -19.0013
            15  O3a O    20.1220  -10.6173
            16  O3a O    22.5166  -10.6070 #-
            17  X   Cl   27.3249  -17.6166
            18  X   Cl   26.0890  -15.5280
            19  C1b C    22.5172  -19.0063
            20  O7a O    21.3020  -19.7065
            21  C7a C    21.3006  -21.1401
            22  O6a O    20.0910  -21.8371
            23  C1b C    22.5548  -21.8661
            24  C1b C    23.7829  -21.1588
            25  C6a C    24.9813  -21.8524
            26  O6a O    26.1975  -21.1519 #-
            27  O6a O    24.9798  -23.2741
            28  Z   Na   27.7330  -21.4961 #+
BOND        27
            1     5   9 1
            2     7  10 2
            3     9  11 1
            4    10  12 1
            5    11  13 1
            6    11  14 2
            7    12  15 2
            8    12  16 1
            9    13  17 1
            10   13  18 1
            11    8  10 1
            12    1   2 1
            13    1   3 2
            14    1   4 1
            15    2   5 1
            16    2   6 1 #Down
            17    3   7 1
            18    4   8 2
            19    5  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
///
ENTRY       D02186                      Drug
NAME        Oleandomycin phosphate (JAN);
            Matromycin (TN)
FORMULA     C35H61NO12. H3PO4
EXACT_MASS  785.3963
MOL_WEIGHT  785.8535
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
REMARK      ATC code: J01FA05
            Chemical structure group: DG00603
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 7060-74-4
            PubChem: 7849246
            LigandBox: D02186
            NIKKAJI: J231.526B
ATOM        53
            1   C1z C    19.6948  -12.4878
            2   C1x C    19.6948  -11.0425
            3   O2x O    20.9070  -11.7884
            4   C1x C    19.6948  -13.8864
            5   C5x C    18.4827  -11.7884
            6   C1y C    20.9070  -14.5857
            7   C1y C    17.2705  -12.4878
            8   O5x O    18.4827  -10.3898
            9   C1y C    20.9070  -15.9843
            10  C1a C    22.1191  -13.8864
            11  C1y C    17.2705  -13.8864
            12  C1a C    16.0584  -11.7884
            13  C1y C    19.6948  -16.6837
            14  O2a O    22.1191  -16.6837
            15  C1y C    16.0584  -14.5857
            16  O1a O    18.4827  -14.5857
            17  C1y C    19.6948  -18.0823
            18  C1a C    18.8327  -15.6343
            19  C1y C    23.5178  -16.6370
            20  C1y C    16.0584  -15.9843
            21  C1a C    14.8463  -13.8864
            22  O2a O    20.9070  -18.7816
            23  C1y C    18.4827  -18.7816
            24  C1y C    24.2171  -15.4249
            25  O2x O    24.2637  -17.8492
            26  O7x O    17.2705  -16.6837
            27  C1a C    14.8463  -16.6837
            28  C1y C    22.1191  -19.4809
            29  C7x C    17.2705  -18.0823
            30  C1a C    18.4827  -20.1802
            31  C1y C    25.6156  -15.4249
            32  O1a O    23.4711  -14.2127
            33  C1y C    25.6156  -17.8726
            34  C1x C    22.1191  -20.8795
            35  O2x O    23.3313  -18.7816
            36  O6a O    16.0584  -18.7816
            37  C1x C    26.3149  -16.5904
            38  N1c N    26.2683  -14.1661
            39  C1a C    27.0142  -18.2688
            40  C1y C    23.3313  -21.5322
            41  C1y C    24.5434  -19.4809
            42  C1a C    25.5225  -13.0006
            43  C1a C    27.6669  -14.1661
            44  C1y C    24.5434  -20.8795
            45  O2a O    23.3313  -22.9309
            46  C1a C    25.7555  -18.7816
            47  O1a O    25.7555  -21.5322
            48  C1a C    22.1191  -23.6302
            49  P1b P    31.0332  -21.1167
            50  O1c O    31.0332  -19.7167
            51  O1c O    32.4332  -21.1167
            52  O1c O    29.6332  -21.1167
            53  O1c O    31.0332  -22.5167
BOND        55
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   19  14 1 #Up
            19   15  20 1
            20   15  21 1 #Down
            21   17  22 1 #Down
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   28  22 1 #Down
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   24  32 1 #Down
            32   25  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   33  39 1 #Up
            39   34  40 1
            40   35  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   41  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    2   3 1
            49   26  29 1
            50   33  37 1
            51   41  44 1
            52   49  50 2
            53   49  51 1
            54   49  52 1
            55   49  53 1
///
ENTRY       D02187                      Drug
NAME        Fosfomycin calcium hydrate (JP18);
            Fosmicin (TN)
FORMULA     C3H5O4P. Ca. H2O
EXACT_MASS  193.9657
MOL_WEIGHT  194.1364
REMARK      Therapeutic category: 6135
            ATC code: J01XX01
            Chemical structure group: DG00633
            Product (DG00633): D00925<US> D02187<JP> D02188<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      UDP-N-acetylglucosamine 1-carboxyvinyltransferase [KO:K00790]
INTERACTION  
DBLINKS     PubChem: 7849247
            LigandBox: D02187
ATOM        10
            1   Z   Ca   26.2213  -16.3878 #2+
            2   O0  O    37.8004  -15.7502
            3   C1y C    31.2200  -15.2600
            4   C1y C    32.6200  -15.2600
            5   O2x O    31.9200  -14.0700
            6   P1b P    30.0300  -15.9600
            7   C1a C    33.8100  -15.9600
            8   O1c O    28.7700  -16.6600
            9   O1c O    29.3300  -14.7700 #-
            10  O1c O    30.7300  -17.1500 #-
BOND        8
            1     3   4 1
            2     4   5 1
            3     5   3 1
            4     3   6 1 #Up
            5     4   7 1 #Up
            6     6   8 2
            7     6   9 1
            8     6  10 1
///
ENTRY       D02188                      Drug
NAME        Fosfomycin sodium (JP18);
            Fosmicin S (TN)
FORMULA     C3H5O4P. 2Na
EXACT_MASS  181.9721
MOL_WEIGHT  182.0227
REMARK      Therapeutic category: 1325 6135
            ATC code: J01XX01
            Chemical structure group: DG00633
            Product (DG00633): D00925<US> D02187<JP> D02188<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      UDP-N-acetylglucosamine 1-carboxyvinyltransferase [KO:K00790]
INTERACTION  
DBLINKS     CAS: 26016-99-9
            PubChem: 7849248
            LigandBox: D02188
            NIKKAJI: J17.130A
ATOM        10
            1   Z   Na   28.4891  -14.3848 #+
            2   Z   Na   31.9988  -18.1307 #+
            3   C1y C    32.5500  -14.8400
            4   C1y C    33.9500  -14.8400
            5   O2x O    33.2500  -13.6500
            6   P1b P    31.3600  -15.6100
            7   C1a C    35.1400  -15.6100
            8   O1c O    30.1000  -16.3100
            9   O1c O    30.6600  -14.3500 #-
            10  O1c O    32.0600  -16.8000 #-
BOND        8
            1     3   4 1
            2     4   5 1
            3     5   3 1
            4     3   6 1 #Up
            5     4   7 1 #Up
            6     6   8 2
            7     6   9 1
            8     6  10 1
///
ENTRY       D02189                      Drug
NAME        Magnesium stearate (JP18/NF)
FORMULA     (C18H35O2)2. Mg
EXACT_MASS  590.5125
MOL_WEIGHT  591.2436
EFFICACY    Pharmaceutic aid (tablet and capsule lubricant)
DBLINKS     CAS: 557-04-0
            PubChem: 7849249
            ChEBI: 9254
            LigandBox: D02189
            NIKKAJI: J43.178H
ATOM        41
            1   Z   Mg    9.4360  -17.9873 #2+
            2   C6a C    13.9300  -17.7800
            3   C1b C    15.1424  -18.4800
            4   O6a O    12.7176  -18.4800 #-
            5   C1b C    16.3379  -17.7896
            6   C1b C    17.5253  -18.4751
            7   C1b C    18.7165  -17.7871
            8   C1b C    19.9060  -18.4738
            9   C1b C    21.0961  -17.7865
            10  C1b C    22.2862  -18.4735
            11  C1b C    23.4760  -17.7863
            12  C1b C    24.6662  -18.4734
            13  C1b C    25.8560  -17.7862
            14  C1b C    27.0462  -18.4734
            15  C1b C    28.2360  -17.7862
            16  C1b C    29.4262  -18.4734
            17  C1b C    30.6160  -17.7862
            18  C1b C    31.8062  -18.4734
            19  C1b C    32.9960  -17.7862
            20  C1a C    34.1862  -18.4734
            21  O6a O    13.9300  -16.3800
            22  C6a C    13.9300  -17.7800
            23  C1b C    15.1424  -18.4800
            24  C1b C    16.3379  -17.7896
            25  C1b C    17.5253  -18.4751
            26  C1b C    18.7165  -17.7871
            27  C1b C    19.9060  -18.4738
            28  C1b C    21.0961  -17.7865
            29  C1b C    22.2862  -18.4735
            30  C1b C    23.4760  -17.7863
            31  C1b C    24.6662  -18.4734
            32  C1b C    25.8560  -17.7862
            33  C1b C    27.0462  -18.4734
            34  C1b C    28.2360  -17.7862
            35  C1b C    29.4262  -18.4734
            36  C1b C    30.6160  -17.7862
            37  C1b C    31.8062  -18.4734
            38  C1b C    32.9960  -17.7862
            39  C1a C    34.1862  -18.4734
            40  O6a O    12.7176  -18.4800 #-
            41  O6a O    13.9300  -16.3800
BOND        38
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    2  21 2
            20   22  23 1
            21   22  40 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   22  41 2
BRACKET     1    12.0400  -19.9500   12.0400  -14.8400
            1    36.1200  -14.8400   36.1200  -19.9500
            1  2
  ORIGINAL  1    2   3   5   6   7   8   9  10  11  12  13  14  15  16  17  18
            1   19  20   4  21
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39  40  41
///
ENTRY       D02190                      Drug
NAME        Carbenicillin disodium (USP);
            Carbenicillin sodium (JAN);
            Geopen (TN)
FORMULA     C17H16N2O6S. 2Na
EXACT_MASS  422.0524
MOL_WEIGHT  422.3633
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C13967
            ATC code: J01CA03
            Chemical structure group: DG00519
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 4800-94-6
            PubChem: 7849250
            ChEBI: 34609
            LigandBox: D02190
            NIKKAJI: J9.630J
ATOM        28
            1   C1y C    28.8055  -16.3351
            2   C5x C    28.8055  -17.7206
            3   N1y N    30.1910  -17.7206
            4   C1y C    30.1910  -16.3351
            5   C1y C    31.5073  -18.1362
            6   C1z C    32.3384  -17.0279
            7   S2x S    31.5073  -15.9195
            8   C1a C    33.3083  -17.9977
            9   C1a C    33.3083  -16.0580
            10  C6a C    31.9921  -19.5217
            11  O6a O    33.3775  -19.5217 #-
            12  O6a O    31.1608  -20.6302
            13  N1b N    27.6279  -15.6423
            14  C5a C    26.4502  -16.3351
            15  O5x O    27.6279  -18.4134
            16  O5a O    26.4502  -17.7206
            17  C1c C    25.2033  -15.6423
            18  C6a C    23.9914  -16.3689
            19  C8y C    25.1797  -14.2179
            20  O6a O    22.7498  -15.6791 #-
            21  O6a O    24.0148  -17.7722
            22  C8x C    26.4227  -13.4722
            23  C8x C    26.3990  -12.0505
            24  C8x C    25.1559  -11.3603
            25  C8x C    23.9128  -12.1059
            26  C8x C    23.9366  -13.5277
            27  Z   Na   20.8041  -15.7105 #+
            28  Z   Na   34.7900  -19.6000 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1
///
ENTRY       D02191                      Drug
NAME        Cefamandole sodium (JAN);
            Kefdole (TN)
FORMULA     C18H17N6O5S2. Na
EXACT_MASS  484.06
MOL_WEIGHT  484.4845
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C13968
            ATC code: J01DC03
            Chemical structure group: DG00559
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 30034-03-8
            PubChem: 7849251
            ChEBI: 34614
            LigandBox: D02191
            NIKKAJI: J26.445H
ATOM        32
            1   C1y C    27.2693  -14.8821
            2   N1y N    27.2693  -16.2804
            3   C2y C    28.4803  -16.9793
            4   C2y C    29.6911  -16.2804
            5   C1x C    29.6911  -14.8821
            6   S2x S    28.4803  -14.1829
            7   C1y C    25.8710  -14.8821
            8   C5x C    25.8710  -16.2804
            9   N1b N    24.6602  -14.1829
            10  C5a C    23.4492  -14.8821
            11  O5a O    23.4492  -16.2804
            12  O5x O    24.6602  -16.9793
            13  C1c C    22.2382  -14.1829
            14  C1b C    30.9206  -16.9905
            15  C6a C    28.4803  -18.3773
            16  O6a O    27.2525  -19.0863
            17  O6a O    29.6742  -19.0668 #-
            18  C8y C    21.0079  -14.8938
            19  C8x C    19.7985  -14.1954
            20  C8x C    18.5890  -14.8938
            21  C8x C    18.5890  -16.2903
            22  C8x C    19.7985  -16.9885
            23  C8x C    21.0079  -16.2903
            24  O1a O    22.2382  -12.7801
            25  S2a S    32.1365  -16.2888
            26  C8y C    33.3471  -16.9880
            27  N5x N    33.7840  -18.3141
            28  N5x N    35.1833  -18.3120
            29  N5x N    35.6136  -16.9807
            30  N4y N    34.4805  -16.1599
            31  C1a C    34.4778  -14.7514
            32  Z   Na   31.1891  -19.0918 #+
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
///
ENTRY       D02192                      Drug
NAME        Saccharin sodium (USP);
            Saccharin sodium hydrate (JP18);
            Sodium saccharin dihydrate;
            Sucaryl (TN)
FORMULA     C7H4NO3S. 2H2O. Na
EXACT_MASS  241.0021
MOL_WEIGHT  241.1969
REMARK      Therapeutic category: 7141 7149
            Chemical structure group: DG01356
            Product (DG01356): D02192<JP>
EFFICACY    Pharmaceutic aid (flavor), Sweetener (non-nutritive)
DBLINKS     CAS: 6155-57-3
            PubChem: 7849252
            LigandBox: D02192
ATOM        15
            1   C8y C    23.3183  -16.8546
            2   C8y C    23.3122  -18.2504
            3   S2x S    24.6380  -18.6925
            4   N1x N    25.4732  -17.5586 #-
            5   C5x C    24.6551  -16.4245
            6   C8x C    20.8945  -18.2550
            7   C8x C    22.1065  -18.9595
            8   C8x C    22.1099  -16.1533
            9   C8x C    20.8261  -16.8553
            10  O5x O    25.0101  -15.0553
            11  O3c O    23.9389  -19.8969
            12  O3c O    25.8487  -19.3824
            13  O0  O    31.7797  -17.6398
            14  Z   Na   27.2300  -17.6400 #+
            15  O0  O    31.7797  -17.6398
BOND        13
            1     1   2 2
            2     6   7 2
            3     7   2 1
            4     1   8 1
            5     8   9 2
            6     9   6 1
            7     2   3 1
            8     5  10 2
            9     3   4 1
            10    3  11 2
            11    4   5 1
            12    3  12 2
            13    5   1 1
BRACKET     1    29.8900  -18.6200   29.8900  -16.7300
            1    32.4800  -16.7300   32.4800  -18.6200
            1  2
  ORIGINAL  1   13
  REPEAT    1   15
///
ENTRY       D02193                      Drug
NAME        Echothiophate iodide (USP);
            Ecothiopate iodide (JP18/INN);
            Phospholine iodide (TN)
FORMULA     C9H23NO3PS. I
EXACT_MASS  383.0181
MOL_WEIGHT  383.2271
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EB03
            Chemical structure group: DG01131
            Product (DG01131): D02193<US>
EFFICACY    Miotic, Butyrylcholinesterase inhibitor
  DISEASE   Open-angle glaucoma [DS:H00612]
TARGET      ACHE [HSA:43] [KO:K01049]
            BCHE [HSA:590] [KO:K01050]
INTERACTION  
DBLINKS     CAS: 513-10-0
            PubChem: 7849253
            ChEBI: 59849
            LigandBox: D02193
            NIKKAJI: J530.840B
ATOM        16
            1   O2b O    27.0988  -16.1378
            2   P1b P    28.3142  -15.4367
            3   S2a S    29.5294  -16.1378
            4   C1b C    30.6980  -15.4367
            5   C1b C    31.9132  -16.1378
            6   N1d N    33.1286  -15.4367 #+
            7   C1a C    34.3438  -16.1378
            8   O3b O    27.0521  -14.7355
            9   C1b C    27.0988  -17.5400
            10  C1a C    25.8836  -18.2412
            11  O2b O    29.4826  -14.7355
            12  C1b C    29.4827  -13.3333
            13  C1a C    30.6980  -12.6322
            14  C1a C    33.1286  -14.0344
            15  C1a C    34.5538  -14.7355
            16  X   I    33.1567  -17.5000 #-
BOND        14
            1     2   8 2
            2     3   4 1
            3     1   9 1
            4     1   2 1
            5     9  10 1
            6     4   5 1
            7     2  11 1
            8    11  12 1
            9     5   6 1
            10   12  13 1
            11    2   3 1
            12    6  14 1
            13    6   7 1
            14    6  15 1
///
ENTRY       D02194                      Drug
NAME        Cilastatin sodium (JP18/USP);
            CS
FORMULA     C16H25N2O5S. Na
EXACT_MASS  380.1382
MOL_WEIGHT  380.4349
REMARK      Chemical structure group: DG01397
            Product (mixture): D00344<JP/US> D11621<JP/US>
EFFICACY    Potentiator (antibacterial), Dehydropeptidase I inhibitor
TARGET      DPEP1 [HSA:1800] [KO:K01273]
DBLINKS     CAS: 81129-83-1
            PubChem: 7849254
            ChEBI: 59511
            LigandBox: D02194
            NIKKAJI: J135.038B
ATOM        25
            1   C1z C    23.6195  -15.5928
            2   C1a C    25.1095  -15.5928
            3   C1a C    24.3645  -14.3355
            4   C1y C    22.9210  -16.8501
            5   C1x C    22.1760  -15.5928
            6   C5a C    22.9210  -18.2004
            7   N1b N    21.7104  -18.8989
            8   O5a O    24.1317  -18.8989
            9   C2c C    21.7104  -20.2958
            10  C2b C    22.9210  -20.9942
            11  C6a C    20.5928  -20.9942
            12  C1b C    24.1317  -20.2958
            13  O6a O    19.3822  -20.2958 #-
            14  O6a O    20.5928  -22.3912
            15  C1b C    25.3424  -20.9942
            16  C1b C    26.5065  -20.2958
            17  C1b C    27.7171  -20.9942
            18  S2a S    28.9278  -20.2958
            19  C1b C    30.0919  -20.9942
            20  C1c C    31.3025  -20.2958
            21  C6a C    32.4667  -20.9942
            22  N1a N    31.3025  -18.8989
            23  O6a O    32.4667  -22.3912
            24  O6a O    33.6774  -20.2958
            25  Z   Na   19.0401  -18.2934 #+
BOND        24
            1     5   1 1
            2     1   2 1
            3     1   3 1
            4     4   1 1
            5     4   6 1 #Up
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1 #Down
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    4   5 1
///
ENTRY       D02195                      Drug
NAME        Mupirocin calcium (USP);
            Mupirocin calcium hydrate (JP18);
            Mupirocin calcium dihydrate;
            Bactroban (TN)
FORMULA     (C26H43O9)2. 2H2O. Ca
EXACT_MASS  1074.5651
MOL_WEIGHT  1075.337
REMARK      Therapeutic category: 6119
            ATC code: D06AX09 R01AX06
            Chemical structure group: DG00402
            Product (DG00402): D01076<US> D02195<JP/US>
EFFICACY    Antibacterial, tRNA Ligase inhibitor
  DISEASE   MRSA infection [DS:H00330]
TARGET      isoleucine tRNA ligase [KO:K01870]
DBLINKS     CAS: 115074-43-6
            PubChem: 7849255
            ChEBI: 34858
            LigandBox: D02195
            NIKKAJI: J2.215.415J
ATOM        73
            1   Z   Ca   26.4062  -21.9999 #2+
            2   C1y C    23.4532  -16.6787
            3   C1y C    23.4532  -18.0836
            4   C1x C    24.6667  -18.7824
            5   O2x O    25.8803  -18.0836
            6   C1y C    25.8803  -16.6787
            7   C1y C    24.6667  -15.9726
            8   C1y C    21.0316  -18.0907
            9   C1b C    22.2461  -18.7967
            10  O1a O    22.2408  -15.9833
            11  O1a O    24.6533  -14.5676
            12  C1b C    27.0892  -15.9726
            13  C2c C    28.3034  -16.6646
            14  C2b C    29.5178  -15.9657
            15  C7a C    30.7321  -16.6575
            16  O7a O    31.9395  -15.9585
            17  C1b C    33.1537  -16.6504
            18  C1b C    34.3681  -15.9514
            19  C1b C    35.5824  -16.6434
            20  C1b C    36.7966  -15.9445
            21  C1b C    38.0110  -16.6363
            22  C1b C    39.2254  -15.9374
            23  C1b C    40.4396  -16.6292
            24  C1b C    41.6469  -15.9302
            25  C6a C    42.8613  -16.6222
            26  O6a O    44.0757  -15.9162 #-
            27  C1a C    28.3065  -18.0695
            28  O6a O    30.7352  -18.0624
            29  O6a O    42.8674  -18.0272
            30  C1y C    19.8131  -18.7951
            31  C1c C    18.5962  -18.0878
            32  C1c C    17.3778  -18.7922
            33  C1a C    16.1609  -18.0849
            34  O2x O    21.0528  -19.4320
            35  O1a O    17.3761  -20.1972
            36  C1a C    18.5979  -16.6829
            37  O0  O    34.2096  -22.1025
            38  C1y C    23.4532  -16.6787
            39  O1a O    22.2408  -15.9833
            40  C1y C    23.4532  -18.0836
            41  C1b C    22.2461  -18.7967
            42  C1y C    21.0316  -18.0907
            43  O2x O    21.0528  -19.4320
            44  C1y C    19.8131  -18.7951
            45  C1c C    18.5962  -18.0878
            46  C1a C    18.5979  -16.6829
            47  C1c C    17.3778  -18.7922
            48  C1a C    16.1609  -18.0849
            49  O1a O    17.3761  -20.1972
            50  C1x C    24.6667  -18.7824
            51  O2x O    25.8803  -18.0836
            52  C1y C    25.8803  -16.6787
            53  C1y C    24.6667  -15.9726
            54  O1a O    24.6533  -14.5676
            55  C1b C    27.0892  -15.9726
            56  C2c C    28.3034  -16.6646
            57  C2b C    29.5178  -15.9657
            58  C7a C    30.7321  -16.6575
            59  O7a O    31.9395  -15.9585
            60  C1b C    33.1537  -16.6504
            61  C1b C    34.3681  -15.9514
            62  C1b C    35.5824  -16.6434
            63  C1b C    36.7966  -15.9445
            64  C1b C    38.0110  -16.6363
            65  C1b C    39.2254  -15.9374
            66  C1b C    40.4396  -16.6292
            67  C1b C    41.6469  -15.9302
            68  C6a C    42.8613  -16.6222
            69  O6a O    44.0757  -15.9162 #-
            70  O6a O    42.8674  -18.0272
            71  O6a O    30.7352  -18.0624
            72  C1a C    28.3065  -18.0695
            73  O0  O    34.2096  -22.1025
BOND        72
            1    32  33 1
            2     4   5 1
            3     8  34 1 #Up
            4    30  34 1 #Up
            5     5   6 1
            6    32  35 1 #Up
            7     6   7 1
            8    31  36 1 #Down
            9     8   9 1
            10    3   9 1 #Down
            11    2  10 1 #Up
            12    7  11 1 #Up
            13    6  12 1 #Down
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   13  27 1
            29   15  28 2
            30   25  29 2
            31    8  30 1
            32    2   3 1
            33   30  31 1
            34    2   7 1
            35   31  32 1
            36    3   4 1
            37   47  48 1
            38   50  51 1
            39   42  43 1 #Up
            40   44  43 1 #Up
            41   51  52 1
            42   47  49 1 #Up
            43   52  53 1
            44   45  46 1 #Down
            45   42  41 1
            46   40  41 1 #Down
            47   38  39 1 #Up
            48   53  54 1 #Up
            49   52  55 1 #Down
            50   55  56 1
            51   56  57 2
            52   57  58 1
            53   58  59 1
            54   59  60 1
            55   60  61 1
            56   61  62 1
            57   62  63 1
            58   63  64 1
            59   64  65 1
            60   65  66 1
            61   66  67 1
            62   67  68 1
            63   68  69 1
            64   56  72 1
            65   58  71 2
            66   68  70 2
            67   42  44 1
            68   38  40 1
            69   44  45 1
            70   38  53 1
            71   45  47 1
            72   40  50 1
BRACKET     1    14.4200  -20.6500   14.4200  -14.1400
            1    45.0800  -14.1400   45.0800  -20.6500
            1  2
  ORIGINAL  1    2  10   3   9   8  34  30  31  36  32  33  35   4   5   6   7
            1   11  12  13  14  15  16  17  18  19  20  21  22  23  24  25  26
            1   29  28  27
  REPEAT    1   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            1   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            1   70  71  72
            2    31.9200  -23.0300   31.9200  -21.2100
            2    35.0000  -21.2100   35.0000  -23.0300
            2  2
  ORIGINAL  2   37
  REPEAT    2   73
///
ENTRY       D02196                      Drug
NAME        Methicillin sodium (USAN);
            Meticillin sodium (JAN);
            Methicillin sodium monohydrate;
            Staphcillin (TN)
FORMULA     C17H19N2O6S. Na. H2O
EXACT_MASS  420.0967
MOL_WEIGHT  420.4126
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C13973
            ATC code: J01CF03
            Chemical structure group: DG02500
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 7246-14-2
            PubChem: 7849256
            ChEBI: 34836
            LigandBox: D02196
            NIKKAJI: J252.786C
ATOM        28
            1   C1y C     9.7167  -21.8899
            2   C5x C     9.7167  -23.2792
            3   N1y N    11.1060  -23.2792
            4   C1y C    11.1060  -21.8899
            5   C1y C    12.4259  -23.6960
            6   C1z C    13.2596  -22.5845
            7   S2x S    12.4259  -21.4731
            8   C1a C    14.2321  -23.5571
            9   C1a C    14.2321  -21.6120
            10  C6a C    12.9122  -25.0854
            11  O6a O    14.3015  -25.0854 #-
            12  O6a O    12.0786  -26.1969
            13  N1b N     8.5358  -21.1952
            14  C5a C     7.3548  -21.8899
            15  O5x O     8.5358  -23.9739
            16  O5a O     7.3548  -23.2792
            17  C8y C     6.1044  -21.1952
            18  C8y C     6.1044  -19.7952
            19  C8x C     4.8920  -19.0952
            20  C8x C     3.6795  -19.7952
            21  C8x C     3.6795  -21.1952
            22  C8y C     4.8920  -21.8952
            23  O2a O     7.2996  -19.1052
            24  C1a C     7.2996  -17.7052
            25  O2a O     4.8919  -23.3100
            26  C1a C     3.6855  -24.0064
            27  Z   Na   15.8993  -25.1548 #+
            28  O0  O    16.1771  -26.9610
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 1
///
ENTRY       D02197                      Drug
NAME        Vincristine sulfate (JP18/USP);
            VCR;
            Marqibo (TN);
            Oncovin (TN);
            Vincasar (TN);
            Vincrex (TN)
FORMULA     C46H56N4O10. H2SO4
EXACT_MASS  922.367
MOL_WEIGHT  923.0361
SOURCE      Catharanthus roseus [TAX:4058]
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C13974
            Therapeutic category: 4240
            ATC code: L01CA02
            Chemical structure group: DG00690
            Product (DG00690): D02197<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
  DISEASE   Acute lymphoblastic leukemia (Philadelphia chromosome-negative) [DS:H00001 H00002]
            Hodgkin's disease [DS:H00007]
            Non–Hodgkin's malignant lymphomas [DS:H02418]
            Rhabdomyosarcoma [DS:H00037]
            Neuroblastoma [DS:H00043]
            Wilms' tumor [DS:H02301]
COMMENT     Vinca alkaloid
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 2068-78-2
            PubChem: 7849257
            ChEBI: 79401
            LigandBox: D02197
            NIKKAJI: J300.702B
ATOM        65
            1   S4a S    29.0733  -14.7233
            2   O1d O    29.0733  -13.3233
            3   O1d O    29.0733  -16.1233
            4   O1d O    30.4733  -14.7233
            5   O1d O    27.6733  -14.7233
            6   C1z C    22.8169  -19.7891
            7   C1y C    23.9475  -19.1224
            8   C1y C    22.8227  -21.0939
            9   C8y C    20.5671  -19.7891
            10  C1x C    21.9820  -18.7107
            11  C1z C    25.0900  -19.7834
            12  N1y N    23.9359  -17.8003
            13  C1z C    23.9591  -21.7433
            14  N1y N    21.6862  -21.7433
            15  C8y C    20.5671  -21.0939
            16  C8x C    19.4305  -19.1397
            17  C1x C    22.6430  -17.7950
            18  C1y C    25.0316  -21.0997
            19  C2x C    26.2207  -19.1108
            20  C1b C    26.1859  -20.4155
            21  C1x C    25.0841  -17.1393
            22  C7a C    24.8522  -22.9221
            23  O1a O    23.4663  -23.6453
            24  C4a C    21.0426  -22.8391
            25  C8x C    19.4305  -21.7492
            26  C8y C    18.3230  -19.7834
            27  O7a O    27.5332  -21.9476
            28  C2x C    26.2264  -17.7887
            29  C1a C    27.2991  -19.7777
            30  O7a O    24.8414  -24.1920
            31  C8y C    18.3230  -21.0939
            32  C1z C    15.8281  -17.4039
            33  C7a C    28.8147  -22.0060
            34  C1a C    23.6751  -24.9167
            35  O2a O    17.2097  -21.7317
            36  C8y C    14.7033  -16.6443
            37  C1x C    17.0921  -16.6676
            38  C7a C    15.4686  -18.7029
            39  C1a C    29.4468  -20.8753
            40  O6a O    29.4700  -23.1018
            41  C1a C    16.0965  -21.0822
            42  C8y C    14.7033  -15.2991
            43  N4x N    13.5783  -17.3170
            44  C1y C    17.0921  -15.3803
            45  O7a O    14.0307  -19.1610
            46  O6a O    16.2977  -19.7351
            47  C8y C    12.3896  -15.2991
            48  C1x C    13.9784  -14.1973
            49  C8y C    12.3896  -16.6443
            50  C1x C    15.9557  -14.7657
            51  C1x C    18.1760  -14.5627
            52  C1a C    13.1608  -20.5816
            53  C8x C    11.2473  -14.6324
            54  C1x C    14.7495  -13.2116
            55  C8x C    11.2473  -17.3170
            56  N1y N    15.9557  -13.5247
            57  C1z C    18.2171  -13.4205
            58  C8x C    10.1688  -15.2991
            59  C8x C    10.1688  -16.6443
            60  C1x C    17.0864  -12.7710
            61  C1b C    19.7248  -13.9481
            62  O1a O    19.0579  -12.1273
            63  C1a C    20.7858  -13.3103
            64  O6a O    26.1576  -22.3898
            65  O4a O    19.6700  -22.8285
BOND        72
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     6  10 1 #Up
            9     7  11 1
            10    7  12 1
            11    8  13 1
            12    8  14 1
            13    9  15 2
            14    9  16 1
            15   10  17 1
            16   11  18 1
            17   11  19 1
            18   11  20 1 #Down
            19   12  21 1
            20   13  22 1 #Down
            21   13  23 1 #Up
            22   14  24 1
            23   15  25 1
            24   16  26 2
            25   18  27 1 #Up
            26   19  28 2
            27   20  29 1
            28   22  30 1
            29   25  31 2
            30   32  26 1 #Down
            31   27  33 1
            32   30  34 1
            33   31  35 1
            34   32  36 1
            35   32  37 1
            36   32  38 1 #Up
            37   33  39 1
            38   33  40 2
            39   35  41 1
            40   36  42 2
            41   36  43 1
            42   37  44 1
            43   38  45 1
            44   38  46 2
            45   42  47 1
            46   42  48 1
            47   43  49 1
            48   44  50 1 #Down
            49   44  51 1
            50   45  52 1
            51   47  53 1
            52   48  54 1
            53   49  55 1
            54   56  50 1 #Down
            55   51  57 1
            56   53  58 2
            57   55  59 2
            58   56  60 1
            59   57  61 1 #Down
            60   57  62 1 #Up
            61   61  63 1
            62   12  17 1
            63   13  18 1
            64   14  15 1
            65   21  28 1
            66   26  31 1
            67   47  49 2
            68   54  56 1
            69   57  60 1
            70   58  59 1
            71   22  64 2
            72   24  65 2
///
ENTRY       D02198                      Drug
NAME        Moxalactam disodium (USAN);
            Latamoxef sodium (JP18);
            Moxam (TN);
            Shiomarin (TN)
FORMULA     C20H18N6O9S. 2Na
EXACT_MASS  564.0651
MOL_WEIGHT  564.4363
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01459  Oxacephem
             DG01776  Third-generation cephalosporin
REMARK      Therapeutic category: 6133
            ATC code: J01DD06
            Chemical structure group: DG00575
            Product (DG00575): D02198<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 64953-12-4
            PubChem: 7849258
            LigandBox: D02198
            NIKKAJI: J24.501A
ATOM        38
            1   C1z C    25.6917  -18.5859
            2   C5x C    25.6917  -19.9823
            3   N1y N    27.0881  -19.9823
            4   C1y C    27.0881  -18.5859
            5   N1b N    24.5048  -17.8878
            6   C5a C    23.3179  -18.5859
            7   O5x O    24.5048  -20.6805
            8   O5a O    23.3179  -19.9823
            9   C1c C    22.0612  -17.8878
            10  C6a C    22.0612  -16.4913
            11  O6a O    23.3179  -15.7932
            12  O6a O    20.8743  -15.7932 #-
            13  C2y C    28.3005  -20.6823
            14  C2y C    29.5130  -19.9823
            15  C1x C    29.5130  -18.5859
            16  O2x O    28.3005  -17.8859
            17  C6a C    28.3001  -22.0499
            18  O6a O    27.0724  -22.7583
            19  O6a O    29.4972  -22.7416 #-
            20  C1b C    30.7310  -20.6858
            21  S2a S    31.9279  -19.9955
            22  C8y C    33.1446  -20.6985
            23  N5x N    33.6202  -22.0237
            24  N5x N    35.0382  -22.0475
            25  N5x N    35.4305  -20.6160
            26  N4y N    34.2573  -19.8208
            27  O2a O    25.6917  -16.8359
            28  C1a C    26.8880  -16.1456
            29  C1a C    34.2091  -18.4554
            30  C8y C    20.8321  -18.6105
            31  C8x C    19.6394  -17.9344
            32  C8x C    18.4325  -18.6439
            33  C8y C    18.4436  -20.0439
            34  C8x C    19.6363  -20.7200
            35  C8x C    20.8432  -20.0105
            36  O1a O    17.2229  -20.7621
            37  Z   Na   31.0100  -22.8200 #+
            38  Z   Na   18.8300  -15.7500 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1 #Up
            6     5   6 1
            7     2   7 2
            8     6   8 2
            9     6   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    3  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17    4  16 1
            18   13  17 1
            19   17  18 2
            20   17  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29    1  27 1 #Down
            30   27  28 1
            31   26  29 1
            32    9  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   33  36 1
///
ENTRY       D02199                      Drug
NAME        Carbenicillin phenyl sodium (USAN);
            Carfecillin sodium (JAN)
FORMULA     C23H21N2O6S. Na
EXACT_MASS  476.1018
MOL_WEIGHT  476.4774
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
REMARK      Same as: C13976
            ATC code: G01AA08
            Chemical structure group: DG00443
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin, Semisynthetic penicillin: extended spectrum penicillin
            Active form of prodrug: Carbenicillin [DR:D07614]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 21649-57-0
            PubChem: 7849259
            ChEBI: 34612
            LigandBox: D02199
            NIKKAJI: J11.179A
ATOM        33
            1   C1y C    29.6890  -16.2572
            2   C5x C    29.6890  -17.6613
            3   N1y N    31.0932  -17.6613
            4   C1y C    31.0932  -16.2572
            5   C1y C    32.4286  -18.0953
            6   C1z C    33.2538  -16.9593
            7   S2x S    32.4286  -15.8232
            8   C1a C    34.2466  -17.9522
            9   C1a C    34.2466  -15.9664
            10  C6a C    32.8587  -19.4189
            11  O6a O    34.2627  -19.4189 #-
            12  O6a O    32.0307  -20.5583
            13  N1b N    28.4758  -15.5568
            14  C5a C    27.2626  -16.2572
            15  O5x O    28.4758  -18.3617
            16  C1c C    26.0328  -15.5471
            17  C7a C    24.8337  -16.2396
            18  O5a O    27.2625  -17.6516
            19  O7a O    23.6472  -15.5545
            20  O6a O    24.8335  -17.6514
            21  C8y C    22.4543  -16.2433
            22  C8y C    26.0328  -14.1497
            23  C8x C    27.2613  -13.4404
            24  C8x C    27.2612  -12.0395
            25  C8x C    26.0480  -11.3392
            26  C8x C    24.8195  -12.0486
            27  C8x C    24.8196  -13.4494
            28  C8x C    21.2646  -15.5564
            29  C8x C    20.0514  -16.2568
            30  C8x C    20.0514  -17.6576
            31  C8x C    21.2412  -18.3445
            32  C8x C    22.4543  -17.6441
            33  Z   Na   35.8400  -19.4600 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1
///
ENTRY       D02200                      Drug
NAME        Pilocarpine hydrochloride (JP18/USP);
            Isopto carpine (TN);
            Pilopine HS (TN);
            Salagen (TN);
            Sanpilo (TN)
FORMULA     C11H16N2O2. HCl
EXACT_MASS  244.0979
MOL_WEIGHT  244.7179
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
REMARK      Therapeutic category: 1312 2399
            ATC code: N07AX01 S01EB01
            Chemical structure group: DG00992
            Product (DG00992): D02200<JP/US>
EFFICACY    Antiglaucoma, Miotic, Salivation accelaletor, Muscarinic acetylcholine receptor agonist
  DISEASE   Open-angle glaucoma [DS:H00612]
            Sjogren's Syndrome [DS:H01502]
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 54-71-7
            PubChem: 7849260
            LigandBox: D02200
            NIKKAJI: J231.249B
ATOM        16
            1   C1y C    22.9454  -19.7221
            2   C1y C    21.4986  -19.7221
            3   C1b C    24.1589  -20.3289
            4   C1x C    23.3654  -18.3687
            5   C7x C    21.0786  -18.3687
            6   C1b C    20.7052  -20.8422
            7   C8y C    25.2323  -19.7221
            8   O7x O    22.2454  -17.5286
            9   O6a O    19.7251  -17.9019
            10  C1a C    19.3051  -20.8422
            11  N4y N    26.6324  -19.7221
            12  C8x C    24.7656  -18.3687
            13  C8x C    27.0525  -18.3687
            14  C1a C    27.4725  -20.8422
            15  N5x N    25.9323  -17.5286
            16  X   Cl   29.8072  -18.8353
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2
///
ENTRY       D02201                      Drug
NAME        Talampicillin hydrochloride (JP18/USAN);
            Aseocillin (TN)
FORMULA     C24H23N3O6S. HCl
EXACT_MASS  517.1074
MOL_WEIGHT  517.9819
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C13978
            ATC code: J01CA15
            Chemical structure group: DG00529
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 39878-70-1
            PubChem: 7849261
            ChEBI: 34993 9391
            LigandBox: D02201
            NIKKAJI: J244.503D
ATOM        35
            1   C1y C    33.2500  -17.4300
            2   C5x C    33.2500  -18.8300
            3   N1y N    34.6500  -18.8300
            4   C1y C    34.6500  -17.4300
            5   C1y C    35.9800  -19.2500
            6   C1z C    36.8200  -18.1300
            7   S2x S    35.9800  -17.0100
            8   C1a C    37.8000  -19.1100
            9   C1a C    37.8000  -17.1500
            10  C7a C    36.4700  -20.5800
            11  O7a O    37.8700  -20.5800
            12  O6a O    35.6300  -21.7700
            13  N1b N    32.0600  -16.7300
            14  C5a C    30.8700  -17.4300
            15  O5x O    32.0600  -19.5300
            16  O5a O    30.8700  -18.8300
            17  C1c C    29.6100  -16.7300
            18  C8y C    28.4200  -17.4300
            19  N1a N    29.6100  -15.3300
            20  C8x C    27.2300  -16.7300
            21  C8x C    25.9700  -17.4300
            22  C8x C    25.9700  -18.8300
            23  C8x C    27.2300  -19.5300
            24  C8x C    28.4200  -18.8300
            25  C1y C    38.5700  -21.8400
            26  C8y C    39.9700  -21.8400
            27  O7x O    38.1500  -23.1700
            28  C7x C    39.2700  -24.0100
            29  C8y C    40.3900  -23.1700
            30  O6a O    39.2700  -25.4100
            31  C8x C    41.7569  -23.4724
            32  C8x C    42.7023  -22.4398
            33  C8x C    42.2823  -21.1098
            34  C8x C    40.9154  -20.8074
            35  X   Cl   41.7900  -18.2700
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 2
///
ENTRY       D02202                      Drug
NAME        Lobeline hydrochloride (JAN)
FORMULA     C22H27NO2. HCl
EXACT_MASS  373.1809
MOL_WEIGHT  373.9162
SOURCE      Lobelia inflata [TAX:308559]
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Chemical structure group: DG01287
EFFICACY    Respiratory stimulant
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
DBLINKS     CAS: 134-63-4
            PubChem: 7849262
            LigandBox: D02202
            NIKKAJI: J237.306H
ATOM        26
            1   X   Cl   40.7345  -17.5130
            2   C8x C    23.7330  -17.3332
            3   C8x C    23.7330  -18.7255
            4   C8x C    24.9860  -19.4216
            5   C8x C    26.1694  -18.7255
            6   C8y C    26.1694  -17.3332
            7   C8x C    24.9860  -16.6371
            8   C5a C    27.4225  -16.6371
            9   C1b C    28.6059  -17.3332
            10  O5a O    27.4225  -15.2449
            11  C1y C    29.7893  -16.6371
            12  N1y N    30.9727  -17.3332
            13  C1y C    32.1562  -16.6371
            14  C1x C    32.1562  -15.2449
            15  C1x C    30.9727  -14.5487
            16  C1x C    29.7893  -15.2449
            17  C1b C    33.4092  -17.3332
            18  C1c C    34.5926  -16.6371
            19  C8y C    35.7760  -17.3332
            20  C8x C    35.7760  -18.7255
            21  C8x C    36.9595  -19.4216
            22  C8x C    38.2125  -18.7255
            23  C8x C    38.2125  -17.3332
            24  C8x C    36.9595  -16.6371
            25  O1a O    34.5926  -15.2449
            26  C1a C    30.9727  -18.9343
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10   11   9 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   18  25 1 #Down
            27   12  26 1
///
ENTRY       D02203                      Drug
NAME        Hetacillin potassium (JAN/USAN);
            Hetacin-K (TN)
FORMULA     C19H22N3O4S. K
EXACT_MASS  427.0968
MOL_WEIGHT  427.559
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C13980
            ATC code: J01CA18
            Chemical structure group: DG00532
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 5321-32-4
            PubChem: 7849263
            ChEBI: 34789
            LigandBox: D02203
            NIKKAJI: J147.310G
ATOM        28
            1   C1y C    23.0125  -14.8702
            2   C5x C    23.0125  -16.2751
            3   N1y N    24.4173  -16.2751
            4   C1y C    24.4173  -14.8702
            5   C1y C    25.7518  -16.6964
            6   C1z C    26.5945  -15.5725
            7   S2x S    25.7518  -14.4487
            8   C1a C    27.5780  -16.5559
            9   C1a C    27.5780  -14.5892
            10  C6a C    26.2434  -18.0309
            11  O6a O    27.6481  -18.0309 #-
            12  O6a O    25.4005  -19.1546
            13  N1y N    21.8184  -14.1678
            14  C5x C    20.6244  -14.8702
            15  O5x O    21.8184  -16.9774
            16  O5x O    20.6244  -16.2751
            17  C1y C    19.4049  -14.1727
            18  C8y C    18.2126  -14.8679
            19  N1x N    19.4049  -12.7715
            20  C8x C    16.9990  -14.1673
            21  C8x C    15.7857  -14.8679
            22  C8x C    15.7857  -16.2692
            23  C8x C    16.9990  -16.9698
            24  C8x C    18.2126  -16.2692
            25  C1z C    21.8179  -12.7402
            26  C1a C    22.8120  -11.7325
            27  C1a C    21.2729  -11.4600
            28  Z   K    29.2600  -18.0600 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1
///
ENTRY       D02204                      Drug
NAME        Hexamethonium bromide (JAN/INN);
            Hexamethonium bromide (TN)
FORMULA     C12H30N2. 2Br
EXACT_MASS  360.0776
MOL_WEIGHT  362.188
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
EFFICACY    Antihypertensive, Nicotinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
            Ganglionic blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 55-97-0
            PubChem: 7849264
            LigandBox: D02204
            NIKKAJI: J231.256E
ATOM        16
            1   C1a C    18.2851  -15.8196
            2   N1d N    19.5003  -16.5207 #+
            3   C1b C    20.7156  -15.8196
            4   C1b C    21.9309  -16.5207
            5   C1b C    23.1461  -15.8196
            6   C1b C    24.3614  -16.5207
            7   C1b C    25.5767  -15.8196
            8   C1b C    26.7919  -16.5207
            9   N1d N    27.9605  -15.8196 #+
            10  C1a C    29.1758  -16.5207
            11  C1a C    18.2851  -17.1751
            12  C1a C    20.7156  -17.2218
            13  C1a C    29.3158  -14.9317
            14  C1a C    26.7452  -15.1185
            15  X   Br   31.5470  -15.9134 #-
            16  X   Br   15.1202  -16.5201 #-
BOND        13
            1     2   3 1
            2     7   8 1
            3     8   9 1
            4     3   4 1
            5     9  10 1
            6     2  11 1
            7     4   5 1
            8     2  12 1
            9     1   2 1
            10    9  13 1
            11    5   6 1
            12    9  14 1
            13    6   7 1
///
ENTRY       D02205                      Drug
NAME        Ethylmorphine hydrochloride hydrate (JP18);
            Ethylmorphine hydrochloride dihydrate;
            Ethylmorphine hydrochloride (TN)
FORMULA     C19H23NO3. 2HCl. H2O
EXACT_MASS  403.1317
MOL_WEIGHT  404.328
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R05DA01 S01XA06
            Chemical structure group: DG01074
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 7849265
            LigandBox: D02205
ATOM        26
            1   O0  O    24.3206  -17.1605
            2   C1z C    15.5694  -16.5794
            3   C8y C    15.5694  -15.2554
            4   C1y C    16.7540  -17.2761
            5   C1y C    14.4545  -17.2065
            6   C1x C    16.7540  -15.9523
            7   C8y C    14.4545  -14.6283
            8   C8y C    16.7540  -14.6283
            9   C1y C    17.8689  -16.5794
            10  C2x C    16.7540  -18.5304
            11  O2x O    13.1306  -15.8825
            12  C1y C    14.4545  -18.5304
            13  C1x C    18.9837  -15.9523
            14  C8y C    14.4545  -13.3044
            15  C1x C    17.8689  -15.3251
            16  C8x C    16.7540  -13.3044
            17  N1y N    18.9837  -17.2761
            18  C2x C    15.5694  -19.2272
            19  O1a O    13.3397  -19.2272
            20  C8x C    15.6391  -12.6773
            21  O2a O    13.3397  -12.6773
            22  C1b C    12.1551  -13.3044
            23  C1a C    20.3826  -17.2761
            24  C1a C    10.9853  -12.5702
            25  X   Cl   24.0800  -15.1200
            26  X   Cl   24.0800  -15.1200
BOND        27
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 2
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20   21  22 1
            21    7  11 1
            22    9  15 1
            23   12  18 1
            24   13  17 1
            25   16  20 1
            26   17  23 1
            27   22  24 1
BRACKET     1    22.6100  -15.8900   22.6100  -14.2800
            1    24.8500  -14.2800   24.8500  -15.8900
            1  2
  ORIGINAL  1   26
  REPEAT    1   27
///
ENTRY       D02206                      Drug
NAME        Buformin hydrochloride (JP18);
            Dibetos-B (TN)
FORMULA     C6H15N5. HCl
EXACT_MASS  193.1094
MOL_WEIGHT  193.6777
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
REMARK      Therapeutic category: 3962
            ATC code: A10BA03
            Chemical structure group: DG00114
            Product (DG00114): D02206<JP>
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     Biguanide
TARGET      AMPK (PRKAA) [HSA:5562 5563] [KO:K07198]
INTERACTION  
DBLINKS     CAS: 1190-53-0
            PubChem: 7849266
            LigandBox: D02206
            NIKKAJI: J1.884.244K
ATOM        12
            1   N1b N    26.1791  -14.3037
            2   C2c C    24.9663  -15.0034
            3   C1b C    27.3919  -15.0034
            4   N1b N    23.7535  -14.3037
            5   N2a N    24.9663  -16.4028
            6   C1b C    28.6047  -14.3037
            7   C2c C    22.5407  -15.0034
            8   C1b C    29.8175  -15.0034
            9   N1a N    21.3280  -14.3037
            10  N2a N    22.5407  -16.4028
            11  C1a C    31.0303  -14.3037
            12  X   Cl   18.8300  -15.7500
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
///
ENTRY       D02207                      Drug
NAME        Tubocurarine chloride (USP);
            Tubocurarine chloride hydrate (JAN);
            Tubocurarine chloride (TN)
FORMULA     C37H41N2O6. 5H2O. HCl. Cl
EXACT_MASS  770.2948
MOL_WEIGHT  771.7216
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01740  Curare alkaloid
REMARK      ATC code: M03AA02
            Chemical structure group: DG00767
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 6989-98-6
            PubChem: 7849267
            LigandBox: D02207
ATOM        52
            1   X   Cl   15.6030  -16.1928 #-
            2   X   Cl   31.3300  -19.0733
            3   O0  O    31.8666  -22.1467
            4   C8y C    22.5432  -16.0137
            5   C1y C    21.4251  -16.7125
            6   C8y C    22.5432  -14.6860
            7   C8y C    23.7312  -16.7125
            8   N2y N    20.2372  -16.0137 #+
            9   C1x C    21.4251  -18.0403
            10  C8x C    23.7312  -13.9872
            11  C1x C    21.3553  -13.9872
            12  C8y C    24.9192  -16.0137
            13  C1x C    20.2372  -14.6860
            14  C1a C    19.1191  -15.3848
            15  C8y C    20.2372  -19.0885
            16  C8y C    24.9192  -14.6860
            17  O1a O    26.0373  -16.7125
            18  C8x C    19.1191  -18.4596
            19  C8x C    20.2372  -20.4162
            20  O2a O    26.0373  -13.9872
            21  C8x C    17.9311  -19.0885
            22  C8y C    19.1889  -21.1151
            23  C1a C    27.1554  -14.6860
            24  C8y C    17.9311  -20.4162
            25  O1a O    16.7431  -21.1151
            26  C1a C    19.1191  -16.7125
            27  O2x O    23.7312  -18.0403
            28  N1y N    25.1288  -23.5609
            29  C1y C    23.9409  -22.8621
            30  C1x C    25.1288  -25.0284
            31  C8y C    22.7529  -23.5609
            32  C1x C    26.1072  -21.9536
            33  C1x C    23.9409  -25.6573
            34  C8y C    22.7529  -24.9585
            35  C8x C    21.5649  -22.9320
            36  C8x C    24.8493  -20.4861
            37  C8x C    21.5649  -25.6573
            38  C8y C    20.3769  -23.5609
            39  C8y C    26.1072  -21.1849
            40  C8x C    24.8493  -19.0885
            41  C8y C    20.3769  -24.9585
            42  O2x O    19.1889  -22.8621
            43  C8x C    27.2952  -20.4861
            44  C8y C    26.0373  -18.3897
            45  O2a O    19.1889  -25.6573
            46  C8x C    27.2952  -19.0186
            47  C1a C    17.9311  -25.0284
            48  C1a C    26.3168  -22.8621
            49  O0  O    31.8666  -22.1467
            50  O0  O    31.8666  -22.1467
            51  O0  O    31.8666  -22.1467
            52  O0  O    31.8666  -22.1467
BOND        51
            1    24  25 1
            2    11  13 1
            3    12  16 1
            4    22  24 1
            5    26   8 1
            6     7  27 1
            7     4   5 1
            8     4   6 2
            9     4   7 1
            10    5   8 1
            11    5   9 1
            12    6  10 1
            13    6  11 1
            14    7  12 2
            15    8  13 1
            16    8  14 1
            17    9  15 1
            18   10  16 2
            19   12  17 1
            20   15  18 2
            21   15  19 1
            22   16  20 1
            23   18  21 1
            24   19  22 2
            25   20  23 1
            26   21  24 2
            27   28  29 1
            28   28  30 1
            29   29  31 1
            30   29  32 1
            31   30  33 1
            32   31  34 2
            33   31  35 1
            34   34  37 1
            35   35  38 2
            36   36  39 2
            37   36  40 1
            38   37  41 2
            39   38  42 1
            40   39  43 1
            41   40  44 2
            42   41  45 1
            43   43  46 2
            44   45  47 1
            45   33  34 1
            46   38  41 1
            47   44  46 1
            48   28  48 1
            49   27  44 1
            50   22  42 1
            51   39  32 1
BRACKET     1    29.6800  -23.2400   29.6800  -21.0700
            1    32.4800  -21.0700   32.4800  -23.2400
            1  5
  ORIGINAL  1    3
  REPEAT    1   51  52  53  54
///
ENTRY       D02208                      Drug
NAME        Sultopride hydrochloride (JAN);
            Sultopride monohydrochloride;
            Barnetil (TN)
FORMULA     C17H26N2O4S. HCl
EXACT_MASS  390.138
MOL_WEIGHT  390.9253
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      Therapeutic category: 1179
            ATC code: N05AL02
            Chemical structure group: DG00900
            Product (DG00900): D02208<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 23694-17-9
            PubChem: 7849268
            LigandBox: D02208
            NIKKAJI: J352.952E
ATOM        25
            1   X   Cl   26.4506  -16.1781
            2   S4a S    13.7200  -17.2200
            3   C1b C    12.5300  -17.9200
            4   O3c O    14.4200  -18.4800
            5   O3c O    13.0200  -16.0300
            6   C8y C    14.9100  -16.5200
            7   C8x C    14.9100  -15.1200
            8   C8x C    16.1700  -14.4200
            9   C8x C    16.1700  -17.2200
            10  C8y C    17.3600  -16.5200
            11  C8y C    17.3600  -15.1200
            12  O2a O    18.5500  -14.4200
            13  C5a C    18.5500  -17.2200
            14  N1b N    19.8100  -16.5200
            15  C1b C    21.0000  -17.2200
            16  O5a O    18.5500  -18.6200
            17  C1a C    18.5500  -13.0200
            18  C1a C    11.2700  -17.2200
            19  C1y C    22.2600  -16.5900
            20  N1y N    23.3800  -17.3600
            21  C1x C    24.5000  -16.5200
            22  C1x C    24.0100  -15.2600
            23  C1x C    22.6800  -15.2600
            24  C1b C    23.3800  -18.6900
            25  C1a C    24.6400  -19.3900
BOND        25
            1    14  13 1
            2    13  10 1
            3     2   5 2
            4     6   7 2
            5     7   8 1
            6    15  14 1
            7     8  11 2
            8    10   9 2
            9     9   6 1
            10    2   6 1
            11    2   3 1
            12   13  16 2
            13    2   4 2
            14   10  11 1
            15   11  12 1
            16   12  17 1
            17    3  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   19  23 1
            24   20  24 1
            25   24  25 1
///
ENTRY       D02209                      Drug
NAME        Ribostamycin sulfate (JP18);
            Vistamycin (TN)
FORMULA     C17H34N4O10. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB10
            Chemical structure group: DG00612
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 53797-35-6
            PubChem: 7849269
            ChEBI: 10003
            LigandBox: D02209
            NIKKAJI: J281.034D
ATOM        36
            1   C1y C     9.8053   -8.6133
            2   C1y C     9.8053  -10.0035
            3   C1y C    11.0120  -10.6984
            4   C1x C    12.2116  -10.0035
            5   C1y C    12.2116   -8.6133
            6   C1y C    11.0120   -7.9183
            7   O2a O     8.3238   -7.9176
            8   C1y C     6.2906   -9.6666
            9   C1y C     6.7232   -8.3453
            10  O2x O     5.5955   -7.5252
            11  C1y C     4.4680   -8.3453
            12  C1y C     4.9005   -9.6666
            13  C1b C     3.1453   -7.9176
            14  O1a O     2.1137   -8.8490
            15  O1a O     7.1062  -10.7921
            16  O1a O     4.0847  -10.7920
            17  O1a O     8.8799  -10.7684
            18  N1a N    11.0137  -12.0884
            19  N1a N    13.4160   -7.9191
            20  O2a O    11.0137   -6.5282
            21  C1y C    12.2184   -5.8347
            22  O2x O    13.4194   -6.5316
            23  C1y C    14.6240   -5.8381
            24  C1y C    14.6257   -4.4481
            25  C1y C    13.4229   -3.7516
            26  C1y C    12.2183   -4.4451
            27  C1b C    15.8269   -6.5347
            28  N1a N    15.8252   -7.9247
            29  O1a O    15.8304   -3.7547
            30  O1a O    13.4246   -2.3616
            31  N1a N    11.0147   -3.7494
            32  S4a S    21.1120   -7.7400
            33  O1d O    21.1120   -6.3400
            34  O1d O    21.1120   -9.1400
            35  O1d O    19.7119   -7.7400
            36  O1d O    22.5119   -7.7400
BOND        37
            1     2  17 1 #Down
            2     1   2 1
            3     3  18 1 #Up
            4     2   3 1
            5     5  19 1 #Up
            6     3   4 1
            7     6  20 1 #Down
            8     4   5 1
            9    21  20 1 #Down
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12   8 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  21 1
            21    5   6 1
            22   23  27 1 #Up
            23   11  13 1 #Up
            24   27  28 1
            25    6   1 1
            26   24  29 1 #Down
            27   13  14 1
            28   25  30 1 #Up
            29    9   7 1 #Up
            30   26  31 1 #Down
            31    8  15 1 #Down
            32    1   7 1 #Up
            33   12  16 1 #Down
            34   32  33 2
            35   32  34 2
            36   32  35 1
            37   32  36 1
BRACKET     1    18.4800   -9.8700   18.4800   -5.7400
            1    23.8000   -5.7400   23.8000   -9.8700
            1  x
  ORIGINAL  1   32  33  34  35  36
  REPEAT    1 
///
ENTRY       D02210                      Drug
NAME        Sulfobromophthalein sodium (JP18)
FORMULA     C20H8Br4O10S2. 2Na
EXACT_MASS  833.6088
MOL_WEIGHT  837.9971
CLASS       Transporter substrate
             DG02857  SLCO1A2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
             DG02933  SLCO2B1 substrate
REMARK      ATC code: V04CE02
            Chemical structure group: DG01169
EFFICACY    Diagnostic (liver function)
METABOLISM  Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], SLCO1A2 [HSA:6579], SLCO2B1 [HSA:11309]
INTERACTION  
DBLINKS     CAS: 71-67-0
            PubChem: 7849270
            LigandBox: D02210
            NIKKAJI: J1.424I
ATOM        38
            1   Z   Na   37.7677  -21.7324 #+
            2   Z   Na   36.7187  -13.0092 #+
            3   C8y C    27.5100  -18.4100
            4   C8y C    27.5100  -19.8100
            5   C8y C    28.7000  -20.5100
            6   C8y C    29.9600  -19.8100
            7   C8y C    29.9600  -18.4100
            8   C8y C    28.7000  -17.7100
            9   C7x C    31.2900  -20.2300
            10  O7x O    32.0600  -19.1100
            11  C1z C    31.2900  -17.9900
            12  X   Br   28.7000  -16.3100
            13  X   Br   26.3200  -17.7100
            14  X   Br   26.3200  -20.5100
            15  X   Br   28.7000  -21.9100
            16  C8y C    31.2900  -16.5900
            17  C8y C    32.6900  -17.9900
            18  O6a O    31.7100  -21.5600
            19  C8x C    32.4800  -15.8900
            20  C8y C    32.4800  -14.4900
            21  C8y C    31.2900  -13.7900
            22  C8x C    30.0300  -14.4900
            23  C8x C    30.0300  -15.8900
            24  C8x C    33.3900  -19.1800
            25  C8y C    34.7900  -19.1800
            26  C8y C    35.4900  -17.9900
            27  C8x C    34.7900  -16.8000
            28  C8x C    33.3900  -16.8000
            29  O1a O    31.2900  -12.3900
            30  S4a S    33.6700  -13.7900
            31  O1d O    34.9300  -13.0900 #-
            32  O1d O    32.9700  -12.6000
            33  O1d O    34.3700  -14.9800
            34  O1a O    36.8900  -17.9900
            35  S4a S    35.4900  -20.4400
            36  O1d O    36.1900  -21.6300 #-
            37  O1d O    36.6800  -19.6700
            38  O1d O    34.2300  -21.0700
BOND        39
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9    10  11 1
            10    7  11 1
            11    8  12 1
            12    3  13 1
            13    4  14 1
            14    5  15 1
            15   11  16 1
            16   11  17 1
            17    9  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   16  23 1
            24   17  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   17  28 1
            30   21  29 1
            31   20  30 1
            32   30  31 1
            33   30  32 2
            34   30  33 2
            35   26  34 1
            36   25  35 1
            37   35  36 1
            38   35  37 2
            39   35  38 2
///
ENTRY       D02211                      Drug
NAME        Dihydroergotamine mesylate (USP);
            Dihydroergotamine mesilate (JP18);
            Migranal (TN);
            Trudhesa (TN)
FORMULA     C33H37N5O5. CH4SO3
EXACT_MASS  679.2676
MOL_WEIGHT  679.783
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01518  5-HT1B/1D-receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CA01
            Chemical structure group: DG00833
            Product (DG00833): D02211<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Ergot alkaloid
            Acute treatment of migraine headaches with or without aura
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 6190-39-2
            PubChem: 7849271
            ChEBI: 59756
            LigandBox: D02211
            NIKKAJI: J220.302B
ATOM        48
            1   C1z C    21.8848  -14.3760
            2   N1y N    21.8849  -15.6808
            3   C1y C    23.0033  -13.6769
            4   O2x O    20.7198  -13.6769
            5   O1a O    21.8382  -13.0246
            6   C1y C    23.0033  -16.3333
            7   C5x C    19.5548  -15.6808
            8   N1y N    24.1684  -14.3760
            9   C1x C    23.0033  -12.3721
            10  C1z C    19.5548  -14.3760
            11  C5x C    24.1684  -15.6808
            12  C1b C    23.0033  -17.6847
            13  O5x O    18.6227  -16.6129
            14  C1x C    25.2868  -13.7235
            15  C1x C    25.2868  -12.3721
            16  N1b N    17.8771  -13.6304
            17  C1a C    19.5548  -12.9313
            18  O5x O    25.2868  -16.3799
            19  C8y C    24.1218  -18.3372
            20  C5a C    16.3859  -14.3294
            21  C8x C    24.1218  -19.6420
            22  C8x C    25.2868  -17.6847
            23  C1y C    16.3859  -15.6808
            24  O5a O    15.2207  -13.6769
            25  C8x C    25.2402  -20.2944
            26  C8x C    26.4052  -18.3372
            27  C1x C    15.2207  -16.3333
            28  C1x C    17.5509  -16.3333
            29  C8x C    26.4052  -19.6420
            30  C1y C    15.2207  -17.6381
            31  N1y N    17.5509  -17.6381
            32  C8y C    14.1023  -18.2906
            33  C1y C    16.3859  -18.3372
            34  C1a C    18.6693  -18.3372
            35  C8y C    14.1023  -19.6420
            36  C8x C    12.9373  -17.6381
            37  C1x C    16.3859  -19.6420
            38  C8y C    15.2207  -20.2944
            39  C8y C    12.9373  -20.2944
            40  C8x C    11.8189  -18.2906
            41  C8x C    15.2207  -21.5993
            42  N4x N    12.9373  -21.5993
            43  C8x C    11.8189  -19.6420
            44  S4a S    30.3778  -16.8923
            45  C1a C    28.9779  -16.8923
            46  O1d O    31.7777  -16.8923
            47  O1d O    30.3778  -15.4924
            48  O1d O    30.3778  -18.2923
BOND        54
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1
            51   44  45 1
            52   44  46 1
            53   44  47 2
            54   44  48 2
///
ENTRY       D02212                      Drug
NAME        Ipratropium bromide (USP);
            Ipratropium bromide hydrate (JP18);
            Atrovent (TN)
FORMULA     C20H30NO3. Br. H2O
EXACT_MASS  429.1515
MOL_WEIGHT  430.3764
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 2259
            ATC code: R01AX03 R03BB01
            Product: D02212<JP/US>
            Product (mixture): D10256<US>
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
            Emphysema [DS:H01714]
COMMENT     Tropane derivative, Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 22254-24-6
            PubChem: 7849272
            ChEBI: 5957
            LigandBox: D02212
            NIKKAJI: J252.827D
ATOM        26
            1   O0  O    36.0414  -15.4183
            2   C1x C    21.9338  -15.2408
            3   C1x C    22.2619  -14.0691
            4   C1y C    23.1055  -14.9596
            5   C1y C    23.4336  -13.7879
            6   N2y N    22.1682  -12.4756 #+
            7   C1x C    24.9802  -14.9596
            8   C1x C    24.6990  -13.7879
            9   C1y C    26.0113  -15.5220
            10  O7a O    27.0893  -16.4125
            11  C7a C    28.3079  -16.4125
            12  C1c C    28.9172  -15.3345
            13  O6a O    28.9172  -17.5373
            14  C8y C    30.1358  -15.3345
            15  C1b C    28.3079  -14.3034
            16  O1a O    28.9172  -13.2255
            17  C8x C    30.8420  -16.5582
            18  C8x C    32.2420  -16.5585
            19  C8x C    32.9422  -15.3462
            20  C8x C    32.2361  -14.1225
            21  C8x C    30.8361  -14.1222
            22  C1a C    21.4191  -11.2914
            23  C1c C    20.9389  -13.0883
            24  C1a C    19.7662  -12.3118
            25  C1a C    20.9231  -14.4879
            26  X   Br   25.9700  -11.4800 #-
BOND        26
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14   15  16 1
            15    5   6 1
            16    8   9 1
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
            23    6  22 1
            24    6  23 1
            25   23  24 1
            26   23  25 1
///
ENTRY       D02213                      Drug
NAME        Metoclopramide hydrochloride (JAN);
            Metoclopramide dihydrochloride monohydrate;
            Primperan (TN);
            Reglan (TN)
FORMULA     C14H22ClN3O2. 2HCl. H2O
EXACT_MASS  389.104
MOL_WEIGHT  390.7335
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 2399
            ATC code: A03FA01
            Chemical structure group: DG00055
            Product (DG00055): D00726<JP> D02213<JP> D05008<US>
EFFICACY    Anti-emetic, Prokinetic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 5581-45-3
            PubChem: 7849273
            ChEBI: 60906
            LigandBox: D02213
ATOM        23
            1   C8y C    26.6059  -16.8048
            2   C8y C    26.6059  -15.4045
            3   C8x C    25.4156  -17.5050
            4   C5a C    27.8662  -17.5050
            5   C8x C    25.4156  -14.7044
            6   O2a O    27.8662  -14.7044
            7   C8y C    24.2255  -16.8048
            8   N1b N    29.0566  -16.8048
            9   O5a O    27.8662  -18.9053
            10  C8y C    24.2255  -15.4045
            11  C1a C    29.0566  -15.4045
            12  X   Cl   23.0352  -17.5050
            13  C1b C    30.3168  -17.5050
            14  N1a N    23.0352  -14.7044
            15  C1b C    31.5071  -16.8048
            16  N1c N    32.6974  -17.5050
            17  C1b C    33.9577  -16.8048
            18  C1b C    32.6974  -18.9053
            19  C1a C    35.1479  -17.5050
            20  C1a C    33.9577  -19.6054
            21  X   Cl   39.5501  -15.7501
            22  O0  O    39.9701  -18.0601
            23  X   Cl   39.5501  -15.7501
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2
BRACKET     1    38.0100  -16.7300   38.0100  -14.8400
            1    40.3900  -14.8400   40.3900  -16.7300
            1  2
  ORIGINAL  1   21
  REPEAT    1   23
///
ENTRY       D02214                      Drug
NAME        Epirubicin hydrochloride (JP18/USP);
            EPI;
            Ellence (TN)
FORMULA     C27H29NO11. HCl
EXACT_MASS  579.1507
MOL_WEIGHT  579.9802
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB03
            Chemical structure group: DG00698
            Product (DG00698): D02214<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Breast cancer [DS:H00031]
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 56390-09-1
            PubChem: 7849274
            LigandBox: D02214
            NIKKAJI: J300.120B
ATOM        40
            1   C8x C     8.6100   -4.6900
            2   C8x C     8.6100   -6.0900
            3   C8y C     9.8000   -6.7900
            4   C8y C    11.0600   -6.0900
            5   C8y C    11.0600   -4.6900
            6   C8x C     9.8000   -3.9900
            7   C5x C    12.2500   -6.7900
            8   C8y C    13.4400   -6.0900
            9   C8y C    13.4400   -4.6900
            10  C5x C    12.2500   -3.9900
            11  C8y C    14.7000   -6.7900
            12  C8y C    15.8900   -6.0900
            13  C8y C    15.8900   -4.6900
            14  C8y C    14.7000   -3.9900
            15  C1y C    17.0800   -6.7900
            16  C1x C    18.3400   -6.0900
            17  C1z C    18.3400   -4.6900
            18  C1x C    17.0800   -3.9900
            19  O2a O     9.8000   -8.1900
            20  C1a C     8.6100   -8.8900
            21  O5x O    12.2500   -8.1900
            22  O5x O    12.2500   -2.5900
            23  O1a O    14.7000   -2.5900
            24  O1a O    14.7000   -8.1900
            25  O2a O    17.0800   -8.1900
            26  C1y C    18.2700   -8.8900
            27  C5a C    19.5300   -3.9900
            28  C1b C    20.7200   -4.6900
            29  O1a O    21.9100   -3.9900
            30  O5a O    19.5300   -2.5900
            31  O1a O    19.5300   -5.3900
            32  C1x C    18.2700  -10.2900
            33  C1y C    19.5300  -10.9900
            34  C1y C    20.7200  -10.2900
            35  C1y C    20.7200   -8.8900
            36  O2x O    19.5300   -8.1900
            37  N1a N    19.5472  -12.3899
            38  C1a C    21.9353   -8.1949
            39  O1a O    21.9353  -10.9851
            40  X   Cl   13.6500  -10.7800
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Down
///
ENTRY       D02216                      Drug
NAME        Ciprofloxacin hydrochloride (USP);
            Ciprofloxacin hydrochloride hydrate (JP18);
            Ciloxan (TN);
            Cipro (TN);
            Proquin XR (TN)
FORMULA     C17H18FN3O3. HCl. H2O
EXACT_MASS  385.1205
MOL_WEIGHT  385.8177
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Same as: C13993
            Therapeutic category: 6241
            ATC code: J01MA02 S01AE03 S02AA15 S03AA07
            Chemical structure group: DG00617
            Product (DG00617): D00186<JP/US> D02216<JP/US>
            Product (mixture): D10296<US> D11089<US> D11582<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Typhoid fever [DS:H00111]
            Gonorrhea [DS:H00315]
            Anthrax [DS:H00328]
            Plague [DS:H00297]
            Uncomplicated urinary tract infections [DS:H01176]
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 86393-32-0
            PubChem: 7849275
            ChEBI: 59936
            LigandBox: D02216
            NIKKAJI: J245.528E
ATOM        26
            1   C8y C    21.5369  -16.2638
            2   N4y N    22.7985  -16.9648
            3   C8y C    21.5369  -14.8622
            4   C8x C    20.3688  -16.9648
            5   C1y C    22.7984  -18.3665
            6   C8x C    23.9665  -16.2171
            7   C8y C    22.7518  -14.1613
            8   C8x C    20.3221  -14.1613
            9   C8y C    19.1539  -16.2638
            10  C1x C    23.4993  -19.5812
            11  C1x C    22.0975  -19.5812
            12  C8y C    23.9665  -14.8622
            13  O5x O    22.7518  -12.7596
            14  C8y C    19.1539  -14.8622
            15  C6a C    25.1813  -14.1613
            16  X   F    17.8924  -14.1613
            17  O6a O    26.3962  -14.8622
            18  O6a O    25.1813  -12.7596
            19  N1y N    17.9391  -17.0115
            20  C1x C    16.7243  -16.3106
            21  C1x C    15.5094  -17.0115
            22  N1x N    15.5094  -18.4132
            23  C1x C    16.7243  -19.1140
            24  C1x C    17.9391  -18.3665
            25  X   Cl   30.1710  -15.3771
            26  O0  O    33.2977  -15.4005
BOND        27
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  19 1
            26    2   5 1
            27    2   6 1
///
ENTRY       D02217                      Drug
NAME        Raloxifene hydrochloride (JAN/USP);
            LY 156758;
            Evista (TN)
FORMULA     C28H27NO4S. HCl
EXACT_MASS  509.1428
MOL_WEIGHT  510.0442
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: G03XC01
            Chemical structure group: DG00476
            Product (DG00476): D02217<JP/US> D10606<JP>
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Benzothiophene derivative
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 82640-04-8
            PubChem: 7849276
            ChEBI: 50740
            LigandBox: D02217
            NIKKAJI: J553.049K
ATOM        35
            1   X   Cl   28.3116  -20.4635
            2   C8y C    19.6000  -24.7100
            3   C8x C    19.6000  -26.1100
            4   C8x C    20.7900  -26.8100
            5   C8y C    22.0500  -26.1100
            6   C8x C    22.0500  -24.7100
            7   C8x C    20.7900  -24.0100
            8   C5a C    18.4100  -24.0100
            9   C8y C    17.2200  -24.7100
            10  O5a O    18.4100  -22.6100
            11  O2a O    23.2400  -26.8100
            12  C1b C    24.4300  -26.1100
            13  C1b C    25.6200  -26.8100
            14  N1y N    26.8100  -26.1100
            15  C1x C    28.0000  -26.8100
            16  C1x C    29.2600  -26.1100
            17  C1x C    29.2600  -24.7100
            18  C1x C    28.0700  -24.0100
            19  C1x C    26.8100  -24.7100
            20  C8y C    16.1000  -23.8700
            21  S2x S    14.9800  -24.6400
            22  C8y C    15.4000  -25.9700
            23  C8y C    16.7300  -25.9700
            24  C8x C    14.6300  -27.1600
            25  C8y C    15.3300  -28.4200
            26  C8x C    16.7300  -28.4200
            27  C8x C    17.4300  -27.2300
            28  C8y C    16.1000  -22.4700
            29  C8x C    14.9100  -20.3700
            30  C8x C    14.9100  -21.7700
            31  C8x C    17.3600  -21.7700
            32  C8x C    17.3600  -20.3700
            33  C8y C    16.1000  -19.6700
            34  O1a O    16.1000  -18.2700
            35  O1a O    14.6200  -29.6266
BOND        38
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     8  10 2
            10    5  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20    9  20 2
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    9  23 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   23  27 2
            30   20  28 1
            31   29  30 2
            32   30  28 1
            33   31  32 1
            34   32  33 2
            35   29  33 1
            36   33  34 1
            37   28  31 2
            38   25  35 1
///
ENTRY       D02218                      Drug
NAME        Papaverine hydrochloride (JP18/USP);
            Pavabid (TN)
FORMULA     C20H21NO4. HCl
EXACT_MASS  375.1237
MOL_WEIGHT  375.846
REMARK      Therapeutic category: 1243
            ATC code: A03AD01 G04BE02
            Chemical structure group: DG00043
            Product (DG00043): D02218<JP>
            Product (mixture): D04252<JP>
EFFICACY    Antispasmodic, Smooth muscle relaxant, Vasodilator, Phosphodiesterase inhibitor
COMMENT     Papaverine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 61-25-6
            PubChem: 7849277
            LigandBox: D02218
            NIKKAJI: J231.281F
ATOM        26
            1   C8y C    22.7751  -18.0380
            2   C8y C    22.7751  -16.6387
            3   C8y C    23.9414  -18.7377
            4   C8x C    21.5624  -18.7377
            5   C8x C    21.5624  -15.9389
            6   C8x C    23.9880  -15.9389
            7   C1b C    23.9414  -20.1371
            8   N5x N    25.2008  -18.0380
            9   C8y C    20.3496  -18.0380
            10  C8y C    20.3496  -16.6387
            11  C8x C    25.2008  -16.6387
            12  C8y C    25.1541  -20.8368
            13  O2a O    19.1368  -18.7377
            14  O2a O    19.1368  -15.9389
            15  C8x C    26.3670  -20.1371
            16  C8x C    25.1541  -22.2363
            17  C1a C    17.9240  -18.0380
            18  C1a C    17.9240  -16.6387
            19  C8y C    27.5797  -20.8368
            20  C8x C    26.3669  -22.9359
            21  C8y C    27.5797  -22.2363
            22  O2a O    28.7926  -20.0905
            23  O2a O    28.7926  -22.8893
            24  C1a C    30.0064  -20.7468
            25  C1a C    29.9669  -22.1638
            26  X   Cl   34.1144  -21.4905
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   20  21 2
            26   22  24 1
            27   23  25 1
///
ENTRY       D02219                      Drug
NAME        Terbinafine hydrochloride (JP18/USP);
            Lamisil (TN)
FORMULA     C21H25N. HCl
EXACT_MASS  327.1754
MOL_WEIGHT  327.8908
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 2659 6290
            ATC code: D01AE15 D01BA02
            Chemical structure group: DG00375
            Product (DG00375): D02219<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Onychomycosis [DS:H01316]
            Tinea unguium [DS:H01316]
            Tinea capitis [DS:H01316]
COMMENT     Allylamine derivative
TARGET      squalene epoxidase [KO:K00511]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C8 [HSA:1558], CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 78628-80-5
            PubChem: 7849278
            ChEBI: 77614
            LigandBox: D02219
            NIKKAJI: J257.267B
ATOM        23
            1   X   Cl   36.1001  -19.8424
            2   C8x C    25.4100  -18.8300
            3   C8x C    25.4100  -20.2300
            4   C8x C    26.6700  -20.9300
            5   C8y C    27.8600  -20.2300
            6   C8y C    27.8600  -18.8300
            7   C8x C    26.6700  -18.1300
            8   C8x C    29.0500  -20.9300
            9   C8x C    30.3100  -20.2300
            10  C8x C    30.3100  -18.8300
            11  C8y C    29.0500  -18.1300
            12  C1b C    29.0500  -16.7300
            13  N1c N    30.3100  -16.0300
            14  C1b C    31.5000  -16.7300
            15  C1a C    30.3100  -14.6300
            16  C2b C    32.6900  -16.0300
            17  C2b C    33.8800  -16.7300
            18  C3b C    35.0700  -16.0300
            19  C3b C    36.2600  -15.3300
            20  C1d C    37.5200  -14.6300
            21  C1a C    38.7100  -13.9300
            22  C1a C    36.8200  -13.3700
            23  C1a C    38.2200  -15.8200
BOND        23
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 3
            20   19  20 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
///
ENTRY       D02220                      Drug
NAME        Dibucaine hydrochloride (JP18/USP);
            Nupercaine hydrochloride (TN);
            Percamin (TN)
FORMULA     C20H29N3O2. HCl
EXACT_MASS  379.2027
MOL_WEIGHT  379.9241
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      ATC code: C05AD04 D04AB02 N01BB06 S01HA06 S02DA04
            Chemical structure group: DG00297
            Product (mixture): D04022<JP> D04699<JP> D04816<JP> D04844<JP>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 61-12-1
            PubChem: 7849279
            ChEBI: 59735
            LigandBox: D02220
            NIKKAJI: J98.202D
ATOM        26
            1   C8x C    22.7901  -15.3180
            2   C8x C    22.7901  -16.7282
            3   C8x C    24.0113  -17.4333
            4   C8y C    25.2326  -16.7282
            5   C8y C    25.2326  -15.3180
            6   C8x C    24.0113  -14.6130
            7   N5x N    26.4538  -17.4333
            8   C8y C    27.6750  -16.7282
            9   C8x C    27.6750  -15.3180
            10  C8y C    26.4538  -14.6130
            11  O2a O    28.8813  -17.4247
            12  C5a C    26.4538  -13.2028
            13  N1b N    27.6772  -12.4965
            14  C1b C    28.8823  -13.1925
            15  C1b C    30.0778  -12.5023
            16  N1c N    31.2779  -13.1955
            17  O5a O    25.2347  -12.4989
            18  C1b C    32.4759  -12.5039
            19  C1b C    31.2779  -14.6127
            20  C1a C    32.4790  -15.3064
            21  C1a C    33.6748  -13.1962
            22  C1b C    30.0783  -16.7337
            23  C1b C    31.2777  -17.4263
            24  C1b C    32.4759  -16.7345
            25  C1a C    33.6747  -17.4267
            26  X   Cl   36.8900  -15.3300
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  17 2
            19   16  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
///
ENTRY       D02221                      Drug
NAME        Mezlocillin sodium (JAN);
            Mezlocillin sodium monohydrate;
            Mezlin (TN)
FORMULA     C21H24N5O8S2. Na. H2O
EXACT_MASS  579.107
MOL_WEIGHT  579.579
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA10
            Chemical structure group: DG00525
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 80495-46-1
            PubChem: 7849280
            ChEBI: 52068
            LigandBox: D02221
ATOM        38
            1   C1y C    21.5620  -16.2061
            2   C5x C    21.5620  -17.6025
            3   N1y N    22.9584  -17.6025
            4   C1y C    22.9584  -16.2061
            5   C1y C    24.2851  -18.0214
            6   C1z C    25.1228  -16.9044
            7   S2x S    24.2851  -15.7873
            8   C1a C    26.1003  -17.8818
            9   C1a C    26.1003  -15.9268
            10  C6a C    24.7738  -19.4178
            11  O6a O    26.1701  -19.4178 #-
            12  O6a O    23.9360  -20.5349
            13  N1b N    20.3751  -15.5080
            14  C5a C    19.1882  -16.2061
            15  O5x O    20.3751  -18.3007
            16  O5a O    19.1882  -17.6025
            17  C1c C    17.9315  -15.5080
            18  C8y C    17.9315  -14.1115
            19  C8x C    19.1882  -13.4134
            20  C8x C    19.1882  -12.0170
            21  C8x C    17.9315  -11.3187
            22  C8x C    16.7445  -12.0170
            23  C8x C    16.7445  -13.4134
            24  N1b N    16.7445  -16.2061
            25  C5a C    15.5576  -15.5080
            26  N1y N    14.3009  -16.2061
            27  O5a O    15.5576  -14.1115
            28  C5x C    13.1622  -15.3878
            29  N1y N    12.0257  -16.2208
            30  C1x C    12.4667  -17.5591
            31  C1x C    13.8757  -17.5532
            32  O5x O    13.1557  -13.9953
            33  S4a S    10.8133  -15.5208
            34  C1a C     9.6008  -14.8208
            35  O3c O    11.4962  -14.3371
            36  O3c O    10.0971  -16.7622
            37  Z   Na   27.7205  -19.3902 #+
            38  O0  O    27.5101  -21.0700
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2
///
ENTRY       D02222                      Drug
NAME        Meropenem (USP);
            Meropenem hydrate (JP18);
            Merrem (TN)
FORMULA     C17H25N3O5S. 3H2O
EXACT_MASS  437.1832
MOL_WEIGHT  437.5083
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Therapeutic category: 6139
            ATC code: J01DH02
            Chemical structure group: DG00591
            Product (DG00591): D02222<JP/US>
            Product (mixture): D11015<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 119478-56-7
            PubChem: 7849281
            ChEBI: 6770
            LigandBox: D02222
            NIKKAJI: J1.629.048C
ATOM        29
            1   O0  O    40.8797  -17.2898
            2   C1y C    31.1834  -17.6345
            3   C1y C    24.8446  -15.7533
            4   C5x C    24.8446  -17.1109
            5   N1y N    26.1343  -17.1109
            6   C1y C    26.1343  -15.7533
            7   C2y C    27.4240  -17.5181
            8   C2y C    28.2386  -16.4321
            9   C1y C    27.4240  -15.3460
            10  C6a C    27.8314  -18.8078
            11  O6a O    29.1889  -18.8078
            12  O6a O    27.0846  -19.8939
            13  S2a S    30.4892  -16.4321
            14  C1a C    27.8391  -14.0535
            15  C1c C    23.6337  -15.0541
            16  C1a C    22.4227  -15.7533
            17  O5x O    23.6337  -17.8100
            18  O1a O    23.6340  -13.6404
            19  C1x C    30.7741  -18.9693
            20  N1x N    31.9171  -19.7698
            21  C1y C    33.0317  -18.9303
            22  C1x C    32.5774  -17.6107
            23  C5a C    34.4193  -18.9303
            24  O5a O    35.1191  -20.1423
            25  C1a C    36.5186  -17.7183
            26  N1c N    35.1191  -17.7183
            27  C1a C    34.4209  -16.5088
            28  O0  O    40.8797  -17.2898
            29  O0  O    40.8797  -17.2898
BOND        28
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     3   6 1
            5     5   7 1
            6     7   8 2
            7     8   9 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12    8  13 1
            13    9  14 1 #Up
            14    3  15 1
            15   15  16 1
            16    4  17 2
            17   15  18 1 #Up
            18    2  13 1 #Up
            19    2  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    2  22 1
            24   21  23 1 #Up
            25   23  24 2
            26   25  26 1
            27   23  26 1
            28   26  27 1
BRACKET     1    38.8500  -18.4100   38.8500  -16.2400
            1    41.4400  -16.2400   41.4400  -18.4100
            1  3
  ORIGINAL  1    1
  REPEAT    1   30  31
///
ENTRY       D02223                      Drug
NAME        Sulbactam sodium (JP18/USP);
            SBT
FORMULA     C8H10NO5S. Na
EXACT_MASS  255.0177
MOL_WEIGHT  255.2235
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      Same as: C14001
            ATC code: J01CG01
            Chemical structure group: DG00545
            Product (mixture): D02065<JP/US> D08772<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor, Synergist (penicilline/cephalosporin)
TARGET      beta-lactamases
INTERACTION  
DBLINKS     CAS: 69388-84-7
            PubChem: 7849282
            ChEBI: 157785 9321
            LigandBox: D02223
            NIKKAJI: J19.105A
ATOM        16
            1   C1x C    24.3502  -14.6993
            2   C5x C    24.3502  -16.1001
            3   N1y N    25.7512  -16.1001
            4   C1y C    25.7512  -14.6993
            5   C1y C    27.0833  -16.5330
            6   C1z C    27.9067  -15.3997
            7   S2x S    27.0833  -14.2664
            8   C1a C    28.8971  -16.3902
            9   C1a C    28.8971  -14.4092
            10  C6a C    27.5123  -17.8534
            11  O6a O    28.9132  -17.8534 #-
            12  O6a O    26.6865  -18.9901
            13  O3c O    26.7215  -12.9161
            14  O3c O    28.0719  -13.2779
            15  O5x O    23.1378  -16.8001
            16  Z   Na   30.8265  -17.9709 #+
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    2  15 2
///
ENTRY       D02224                      Drug
NAME        Protamine sulfate (JP18/USP/INN);
            Protamine sulfate (TN)
REMARK      Therapeutic category: 3391
            ATC code: V03AB14
            Chemical structure group: DG01154
            Product (DG01154): D02224<JP/US>
EFFICACY    Neutralizer (heparin)
COMMENT     Treatment of heparin overdosage
INTERACTION  
DBLINKS     CAS: 9009-65-8
            PubChem: 7849283
///
ENTRY       D02226                      Drug
NAME        Cefazolin sodium hydrate (JP18)
FORMULA     C14H13N8O4S3. 5H2O. Na
EXACT_MASS  566.0648
MOL_WEIGHT  566.5654
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Therapeutic category: 6132
            ATC code: J01DB04
            Chemical structure group: DG00550
            Product (DG00550): D00905<JP/US> D02226<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 115850-11-8
            PubChem: 7849285
            ChEBI: 34615
            LigandBox: D02226
ATOM        35
            1   C1y C    18.0487  -14.7849
            2   N1y N    18.0487  -16.1806
            3   C2y C    19.2576  -16.8783
            4   C2y C    20.4663  -16.1806
            5   C1x C    20.4663  -14.7849
            6   S2x S    19.2576  -14.0870
            7   C1y C    16.6529  -14.7849
            8   C5x C    16.6529  -16.1806
            9   N1b N    15.4443  -14.0870
            10  C5a C    14.2354  -14.7849
            11  O5a O    14.2354  -16.1806
            12  O5x O    15.4443  -16.8783
            13  C1b C    13.0266  -14.0870
            14  C1b C    21.6935  -16.8895
            15  C6a C    19.2576  -18.2739
            16  O6a O    18.0319  -18.9816
            17  O6a O    20.4493  -18.9621 #-
            18  N4y N    11.7985  -14.7965
            19  S2a S    22.9071  -16.1890
            20  C8y C    24.1155  -16.8870
            21  N5x N    24.5393  -18.2151
            22  N5x N    25.9360  -18.2265
            23  C8y C    26.3784  -16.9017
            24  S2x S    25.2552  -16.0715
            25  C1a C    27.7744  -16.8829
            26  C8x C    10.6469  -13.9856
            27  N5x N     9.5153  -14.8305
            28  N5x N     9.9690  -16.1679
            29  N5x N    11.3811  -16.1498
            30  Z   Na   21.9094  -18.8997 #+
            31  O0  O    25.6200  -14.2800
            32  O0  O    25.6200  -14.2800
            33  O0  O    25.6200  -14.2800
            34  O0  O    25.6200  -14.2800
            35  O0  O    25.6200  -14.2800
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1
BRACKET     1    23.5200  -14.9100   23.5200  -13.5100
            1    26.1100  -13.5100   26.1100  -14.9100
            1  5
  ORIGINAL  1   32
  REPEAT    1   33  34  35  36
///
ENTRY       D02227                      Drug
NAME        Pentazocine hydrochloride (JAN/USP);
            Sosegon (TN);
            Talacen (TN)
FORMULA     C19H27NO. HCl
EXACT_MASS  321.1859
MOL_WEIGHT  321.8847
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 1149
            ATC code: N02AD01
            Chemical structure group: DG00819
            Product (DG00819): D00498<JP> D02227<JP>
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Benzomorphan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 64024-15-3
            PubChem: 7849286
            LigandBox: D02227
            NIKKAJI: J355.237C
ATOM        22
            1   X   Cl   38.7586  -17.6371
            2   C1z C    32.2000  -20.1600
            3   C8y C    32.2000  -18.8300
            4   C1y C    33.4600  -20.8600
            5   C1a C    31.0800  -20.7900
            6   C1x C    33.4600  -19.5300
            7   C8x C    31.0800  -18.2000
            8   C8y C    33.4600  -18.2000
            9   C1y C    34.5800  -20.1600
            10  C1x C    35.7000  -19.5300
            11  C8y C    31.0800  -16.8700
            12  C1x C    34.5800  -18.9000
            13  C8x C    33.4600  -16.8700
            14  N1y N    35.7000  -20.8600
            15  C8x C    32.2700  -16.1700
            16  O1a O    29.9600  -16.1700
            17  C1b C    37.1000  -20.8600
            18  C2b C    37.8700  -22.1200
            19  C1a C    33.4600  -22.3300
            20  C2c C    39.2700  -22.1200
            21  C1a C    39.9700  -23.3800
            22  C1a C    39.9700  -20.8600
BOND        23
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     6  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12    9  14 1 #Up
            13   11  15 2
            14   11  16 1
            15    9  12 1
            16   10  14 1
            17   13  15 1
            18   14  17 1
            19   17  18 1
            20    4  19 1 #Down
            21   18  20 2
            22   20  21 1
            23   20  22 1
///
ENTRY       D02228                      Drug
NAME        Cefotetan disodium (USP);
            Cefotetan sodium (JAN);
            Cefotan (TN)
FORMULA     C17H15N7O8S4. 2Na
EXACT_MASS  618.966
MOL_WEIGHT  619.5826
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C14007
            ATC code: J01DC05
            Chemical structure group: DG00561
            Product (DG00561): D02228<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 74356-00-6
            PubChem: 7849287
            ChEBI: 34617
            LigandBox: D02228
            NIKKAJI: J66.406E
ATOM        38
            1   C1y C    28.1355  -16.1360
            2   N1y N    28.1355  -17.5059
            3   C2y C    29.3219  -18.1907
            4   C2y C    30.5083  -17.5059
            5   C1x C    30.5083  -16.1360
            6   S2x S    29.3219  -15.4510
            7   C1z C    26.7655  -16.1360
            8   C5x C    26.7655  -17.5059
            9   N1b N    25.5793  -15.4510
            10  C5a C    24.3929  -16.1360
            11  O5a O    24.3929  -17.5059
            12  O5x O    25.5793  -18.1907
            13  C1y C    23.2066  -15.4510
            14  C1b C    31.7127  -18.2017
            15  C6a C    29.3219  -19.5605
            16  O6a O    28.1190  -20.2551
            17  O6a O    30.4916  -20.2358 #-
            18  S2a S    32.9038  -17.5141
            19  C8y C    34.0899  -18.1992
            20  N5x N    34.5552  -19.4865
            21  N5x N    35.9254  -19.4447
            22  N5x N    36.3095  -18.1289
            23  N4y N    35.1764  -17.3573
            24  O2a O    26.7655  -13.9436
            25  C1a C    27.9493  -13.2601
            26  C1a C    35.1764  -15.9622
            27  S2x S    22.8474  -14.1101
            28  C2y C    21.5065  -14.4693
            29  S2x S    21.8657  -15.8102
            30  C2c C    20.2771  -13.7590
            31  C5a C    19.0656  -14.4579
            32  C6a C    20.2777  -12.3790
            33  N1a N    17.8878  -13.7775
            34  O5a O    19.0647  -15.8762
            35  O6a O    21.4976  -11.6755 #-
            36  O6a O    19.0743  -11.6836
            37  Z   Na   22.9600  -11.6900 #+
            38  Z   Na   31.9900  -20.2300 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2
///
ENTRY       D02229                      Drug
NAME        Sildenafil citrate (JAN/USP);
            Revatio (TN);
            Viagra (TN)
FORMULA     C22H30N6O4S. C6H8O7
EXACT_MASS  666.2319
MOL_WEIGHT  666.6999
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190 2590
            ATC code: G04BE03
            Chemical structure group: DG00484
            Product (DG00484): D02229<JP/US>
EFFICACY    Vasodilator, Impotence therapy, Phosphodiesterase V inhibitor
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 171599-83-0
            PubChem: 7849288
            ChEBI: 58987
            LigandBox: D02229
            NIKKAJI: J974.104F
ATOM        46
            1   C8y C    19.6408  -17.9141
            2   C8y C    20.8539  -17.2084
            3   C8y C    19.6408  -19.3198
            4   C8x C    18.4275  -17.2200
            5   N5x N    22.0613  -17.9083
            6   N4x N    20.8423  -15.8085
            7   C8x C    18.4275  -20.0196
            8   O2a O    20.8423  -20.0139
            9   C8y C    17.2201  -17.9141
            10  C8y C    23.2804  -17.2141
            11  C8y C    22.0613  -15.1086
            12  C8x C    17.2144  -19.3139
            13  C1b C    22.0496  -19.3139
            14  S4a S    16.0128  -17.2141
            15  C8y C    23.3444  -15.8143
            16  C8y C    24.6102  -17.6399
            17  O5x O    22.0613  -13.7030
            18  C1a C    23.2511  -20.0139
            19  N1y N    14.8055  -17.9083
            20  O3c O    17.0043  -16.2168
            21  O3c O    15.0096  -16.2168
            22  N4y N    24.6044  -15.3711
            23  N5x N    25.4385  -16.5025
            24  C1b C    25.0359  -18.9640
            25  C1x C    14.8055  -19.3082
            26  C1x C    13.5923  -17.2025
            27  C1a C    25.0419  -14.0353
            28  C1b C    26.3950  -19.2498
            29  C1x C    13.5923  -20.0081
            30  C1x C    12.3792  -17.9083
            31  C1a C    26.8265  -20.5797
            32  N1y N    12.3792  -19.3082
            33  C1a C    11.1718  -20.0139
            34  C1d C    31.4778  -17.1503
            35  C1b C    30.2633  -17.8509
            36  C1b C    32.6923  -17.8509
            37  C6a C    32.1785  -15.9358
            38  O1a O    30.7771  -15.9358
            39  C6a C    29.0489  -17.1970
            40  C6a C    32.6923  -19.2523
            41  O6a O    31.4778  -14.7213
            42  O6a O    33.5798  -15.9358
            43  O6a O    27.8344  -17.8976
            44  O6a O    29.0489  -15.7957
            45  O6a O    33.9067  -19.9529
            46  O6a O    31.4778  -19.9529
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 1
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   34  35 1
            38   34  36 1
            39   34  37 1
            40   34  38 1
            41   35  39 1
            42   36  40 1
            43   37  41 1
            44   37  42 2
            45   39  43 1
            46   39  44 2
            47   40  45 1
            48   40  46 2
///
ENTRY       D02230                      Drug
NAME        Gramicidin S hydrochloride (JAN);
            Gramicidin S dihydrochloride
FORMULA     C60H92N12O10. 2HCl
EXACT_MASS  1212.6593
MOL_WEIGHT  1214.3688
REMARK      ATC code: R02AB30
            Chemical structure group: DG01043
EFFICACY    Antibacterial
DBLINKS     CAS: 15207-30-4
            PubChem: 7849289
            LigandBox: D02230
ATOM        84
            1   C1y C    37.2598  -23.2391
            2   C1x C    38.2341  -24.2123
            3   C1x C    39.4607  -23.5865
            4   C1x C    39.2443  -22.2266
            5   N1y N    37.8842  -22.0119
            6   C1y C    22.8907  -19.1440
            7   C1x C    21.9097  -18.1640
            8   C1x C    20.6744  -18.7944
            9   C1x C    20.8922  -20.1639
            10  N1y N    22.2620  -20.3800
            11  C5a C    22.9011  -21.8788
            12  O5a O    24.0969  -21.1824
            13  N1b N    25.2844  -19.1368
            14  C1c C    26.4795  -18.4379
            15  C1c C    26.4724  -16.7080
            16  C1a C    25.2705  -16.0162
            17  C1a C    27.6676  -16.0091
            18  C5a C    27.6746  -19.1298
            19  O5a O    27.6186  -20.2760
            20  N1b N    28.8698  -18.4309
            21  C1c C    30.0649  -19.1228
            22  C1b C    30.0578  -17.7390
            23  C1b C    28.8559  -17.0472
            24  C5a C    31.2599  -18.4241
            25  O5a O    31.3229  -17.0402
            26  N1b N    32.4551  -19.1159
            27  C1c C    33.6501  -18.4170
            28  C5a C    34.8452  -19.1088
            29  O5a O    34.8562  -20.4927
            30  N1b N    36.0402  -18.4099
            31  C5a C    24.0821  -18.4518
            32  O5a O    24.0744  -17.0680
            33  C1b C    28.8541  -15.6633
            34  N1a N    30.0516  -14.9700
            35  C1c C    37.2425  -19.0951
            36  C1b C    38.4370  -18.3965
            37  C1b C    33.6470  -17.0332
            38  C1c C    34.8439  -15.9927
            39  C1a C    34.8408  -14.6090
            40  C1a C    36.0438  -16.6819
            41  C8y C    38.4293  -17.0128
            42  C8x C    39.6504  -16.3200
            43  C8x C    39.6188  -14.9363
            44  C8x C    38.4165  -14.2510
            45  C8x C    37.2221  -14.9497
            46  C8x C    37.2298  -16.3334
            47  N1b N    34.8644  -23.2425
            48  C1c C    33.6682  -23.9394
            49  C1c C    33.6727  -25.6692
            50  C1a C    34.8733  -26.3633
            51  C1a C    32.4764  -26.3660
            52  C5a C    32.4744  -23.2452
            53  O5a O    32.5087  -22.0990
            54  N1b N    31.2781  -23.9420
            55  C1c C    30.0841  -23.2480
            56  C1b C    30.0887  -24.6318
            57  C1b C    31.2895  -25.3258
            58  C5a C    28.8879  -23.9446
            59  O5a O    28.8924  -25.3283
            60  N1b N    27.6939  -23.2505
            61  C1c C    26.4976  -23.9473
            62  C5a C    25.3038  -23.2531
            63  O5a O    25.2952  -21.8694
            64  N1b N    24.1075  -23.9499
            65  C5a C    36.0656  -23.9300
            66  O5a O    36.0708  -25.3137
            67  C1b C    31.2887  -26.7096
            68  N1a N    30.0899  -27.4009
            69  C1c C    22.9063  -23.2625
            70  C1b C    21.6644  -23.9590
            71  C1b C    26.4981  -25.8155
            72  C1c C    25.3000  -26.5080
            73  C1a C    25.3005  -27.8918
            74  C1a C    24.1013  -25.8163
            75  C8y C    21.5999  -25.3428
            76  C8x C    20.4013  -26.0335
            77  C8x C    20.3365  -27.4172
            78  C8x C    21.6074  -28.1046
            79  C8x C    22.8031  -27.4081
            80  C8x C    22.8440  -26.0243
            81  C5a C    37.2503  -20.4789
            82  O5a O    36.0557  -21.1774
            83  X   Cl   41.2301  -20.3700
            84  X   Cl   41.2301  -20.3700
BOND        86
            1    28  30 1
            2    13  14 1
            3    41  42 2
            4    42  43 1
            5    43  44 2
            6    44  45 1
            7    45  46 2
            8    46  41 1
            9    14  15 1 #Up
            10   15  16 1
            11   15  17 1
            12   14  18 1
            13   18  19 2
            14   18  20 1
            15   20  21 1
            16   21  22 1 #Down
            17   22  23 1
            18   21  24 1
            19   24  25 2
            20   24  26 1
            21   26  27 1
            22    8   9 1
            23   13  31 1
            24    9  10 1
            25   31  32 2
            26   10   6 1
            27   61  62 1
            28   62  63 2
            29   62  64 1
            30   47  48 1
            31   48  49 1 #Up
            32   49  50 1
            33   49  51 1
            34   48  52 1
            35   52  53 2
            36   52  54 1
            37   54  55 1
            38   55  56 1 #Down
            39   56  57 1
            40   55  58 1
            41   58  59 2
            42   58  60 1
            43   60  61 1
            44   23  33 1
            45   47  65 1
            46    5   1 1
            47   65  66 2
            48   33  34 1
            49   57  67 1
            50   67  68 1
            51   30  35 1
            52   64  69 1
            53   11  12 2
            54   69  70 1 #Down
            55   35  36 1 #Down
            56   61  71 1 #Up
            57    1   2 1
            58   71  72 1
            59   27  37 1 #Up
            60   72  73 1
            61    2   3 1
            62   72  74 1
            63   37  38 1
            64   70  75 1
            65    3   4 1
            66   38  39 1
            67    4   5 1
            68   38  40 1
            69    6   7 1
            70   75  76 2
            71   76  77 1
            72   77  78 2
            73   78  79 1
            74   79  80 2
            75   80  75 1
            76   36  41 1
            77    7   8 1
            78   81  82 2
            79   11  69 1
            80   35  81 1
            81   31   6 1
            82   11  10 1
            83   65   1 1
            84   81   5 1
            85   27  28 1
            86   28  29 2
BRACKET     1    39.4800  -21.1400   39.4800  -19.5300
            1    41.9300  -19.5300   41.9300  -21.1400
            1  2
  ORIGINAL  1   85
  REPEAT    1   86
///
ENTRY       D02231                      Drug
NAME        Cloxacillin sodium (USP);
            Cloxacillin sodium hydrate (JP18);
            Cloxapen (TN);
            Tegopen (TN)
FORMULA     C19H17ClN3O5S. Na. H2O
EXACT_MASS  475.0581
MOL_WEIGHT  475.8784
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C14010
            ATC code: J01CF02
            Chemical structure group: DG00541
            Product (mixture): D02502<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 7081-44-9
            PubChem: 7849290
            ChEBI: 34978
            LigandBox: D02231
            NIKKAJI: J1.591.904C
ATOM        31
            1   C1y C    27.5483  -14.8950
            2   C5x C    27.5483  -16.2592
            3   N1y N    28.9125  -16.2592
            4   C1y C    28.9125  -14.8950
            5   C1y C    30.2085  -16.6684
            6   C1z C    31.0270  -15.5771
            7   S2x S    30.2085  -14.4858
            8   C1a C    31.9819  -16.5320
            9   C1a C    31.9819  -14.6222
            10  C6a C    30.6859  -18.0326
            11  O6a O    32.0501  -18.0326 #-
            12  O6a O    29.8674  -19.1240
            13  N1b N    26.3888  -14.2129
            14  C5a C    25.2292  -14.8950
            15  O5x O    26.3888  -16.9413
            16  O5a O    25.2292  -16.2592
            17  C8y C    24.0015  -14.2129
            18  C8y C    24.0015  -12.8488
            19  O2x O    22.7040  -12.4272
            20  N5x N    21.9022  -13.5308
            21  C8y C    22.7040  -14.6345
            22  C1a C    25.1051  -12.0469
            23  C8y C    22.7040  -16.0345
            24  C8y C    21.4757  -16.7439
            25  C8x C    21.4759  -18.1439
            26  C8x C    22.6884  -18.8437
            27  C8x C    23.9167  -18.1343
            28  C8x C    23.9165  -16.7343
            29  X   Cl   20.2680  -16.0468
            30  Z   Na   33.6189  -18.1008 #+
            31  O0  O    33.8917  -19.8743
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
///
ENTRY       D02232                      Drug
NAME        Cefoselis sulfate (JAN);
            FK 037;
            Winsef (TN)
FORMULA     C19H22N8O6S2. H2SO4
EXACT_MASS  620.0778
MOL_WEIGHT  620.6365
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01206
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 122841-12-7
            PubChem: 7849291
            ChEBI: 34616
            LigandBox: D02232
            NIKKAJI: J535.100F
ATOM        40
            1   S4a S    35.1097  -20.6335
            2   O1d O    35.1097  -19.2315
            3   O1d O    35.1097  -22.0355
            4   O1d O    36.5117  -20.6335
            5   O1d O    33.7077  -20.6335
            6   C1y C    22.6835  -18.8317
            7   N1y N    22.6835  -20.2319
            8   C2y C    23.8737  -20.9321
            9   C2y C    25.0640  -20.2319
            10  C1x C    25.0640  -18.8317
            11  S2x S    23.8737  -18.1315
            12  C1y C    21.2832  -18.8317
            13  C5x C    21.2832  -20.2319
            14  N1b N    20.0229  -18.1315
            15  C5a C    18.8327  -18.8317
            16  O5a O    18.8327  -20.2319
            17  O5x O    20.0229  -20.9321
            18  C2c C    17.6424  -18.1315
            19  C1b C    26.3243  -20.9321
            20  C8y C    16.3821  -18.8317
            21  N4y N    27.5146  -20.2319
            22  C8x C    15.3319  -17.9914
            23  S2x S    14.1417  -18.7616
            24  C8y C    14.5618  -20.1619
            25  N5x N    15.9620  -20.1619
            26  N2b N    17.6424  -16.7311
            27  C6a C    23.8737  -22.3324
            28  O6a O    25.0640  -23.0326
            29  O6a O    22.6135  -23.0326
            30  N1a N    13.7216  -21.2821
            31  N4y N    28.6647  -21.0351
            32  C8y C    29.7850  -20.1922
            33  C8x C    29.3296  -18.8662
            34  C8x C    27.9278  -18.8896
            35  N2a N    31.1190  -20.6010
            36  C1b C    28.6894  -22.4302
            37  C1b C    29.8916  -23.0965
            38  O1a O    31.0977  -22.3716
            39  O2a O    18.8563  -16.0368
            40  C1a C    20.0432  -16.7287
BOND        42
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20   18  20 1
            21   19  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 2
            28    8  27 1
            29   27  28 1
            30   27  29 2
            31   24  30 1
            32   21  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 2
            36   21  34 1
            37   32  35 2
            38   31  36 1
            39   36  37 1
            40   37  38 1
            41   26  39 1
            42   39  40 1
///
ENTRY       D02233                      Drug
NAME        Cefozopran hydrochloride (JP18);
            Firstcin (TN)
FORMULA     C19H18N9O5S2. Cl
EXACT_MASS  551.0561
MOL_WEIGHT  551.9865
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01777  Fourth-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 6132
            ATC code: J01DE03
            Chemical structure group: DG00588
            Product (DG00588): D02233<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 113981-44-5
            PubChem: 7849292
            LigandBox: D02233
ATOM        36
            1   C1y C    25.4311  -18.8403
            2   N1y N    25.4311  -20.2356
            3   C2y C    26.6170  -20.9333
            4   C2y C    27.8031  -20.2356
            5   C1x C    27.8031  -18.8403
            6   S2x S    26.6170  -18.1426
            7   C1y C    24.0357  -18.8403
            8   C5x C    24.0357  -20.2356
            9   N1b N    22.7799  -18.1426
            10  C5a C    21.5940  -18.8403
            11  O5a O    21.5940  -20.2356
            12  O5x O    22.7799  -20.9333
            13  C2c C    20.4079  -18.1426
            14  C1b C    29.0589  -20.9333
            15  C8y C    19.1521  -18.8403
            16  N5y N    30.2450  -20.2356 #+
            17  N5x N    18.1056  -18.0030
            18  S2x S    16.9196  -18.7705
            19  C8y C    17.3382  -20.1658
            20  N5x N    18.7334  -20.1658
            21  N2b N    20.4079  -16.7472
            22  C6a C    26.6170  -22.3286
            23  O6a O    27.8031  -23.0263
            24  O6a O    25.3613  -23.0263
            25  N1a N    16.5010  -21.2820
            26  C8y C    31.3910  -21.0359
            27  N4y N    32.5074  -20.1960
            28  C8x C    32.0536  -18.8747
            29  C8x C    30.6567  -18.8980
            30  C8x C    31.3910  -22.4309
            31  C8x C    32.5873  -23.1224
            32  C8x C    33.8268  -22.4078
            33  N5x N    33.8268  -21.0128
            34  O2a O    21.6548  -16.0340
            35  C1a C    21.6605  -14.6303
            36  X   Cl   30.0299  -17.7099 #-
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   16  26 2
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   16  29 1
            33   26  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  27 1
            38   21  34 1
            39   34  35 1
///
ENTRY       D02234                      Drug
NAME        Cyproheptadine hydrochloride (JP18/USP);
            Cyproheptadine hydrochloride sesquihydrate;
            Periactin (TN)
FORMULA     (C21H21N)2. 2HCl. 3H2O
EXACT_MASS  700.3198
MOL_WEIGHT  701.764
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4419
            ATC code: R06AX02
            Chemical structure group: DG01109
            Product (DG01109): D02234<JP/US>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
  DISEASE   Perennial and seasonal allergic rhinitis [DS:H01360]
COMMENT     Tricyclic, loratadine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 41354-29-4
            PubChem: 7849293
            ChEBI: 650917
            LigandBox: D02234
            NIKKAJI: J2.221.455A
ATOM        49
            1   X   Cl   29.9601  -12.3900
            2   O0  O    30.5201  -15.4700
            3   C2x C    21.6757  -18.3177
            4   C8y C    20.8313  -17.2050
            5   C8y C    21.1674  -15.8445
            6   C2y C    22.4319  -15.2648
            7   C2x C    23.0854  -18.3430
            8   C8y C    23.6889  -15.8888
            9   C8y C    23.9762  -17.2613
            10  C8x C    20.1575  -14.8734
            11  C8x C    18.8118  -15.2626
            12  C8x C    18.4757  -16.6231
            13  C8x C    19.4856  -17.5939
            14  C8x C    25.3110  -17.6996
            15  C8x C    26.3581  -16.7626
            16  C8x C    26.0710  -15.3901
            17  C8x C    24.7359  -14.9518
            18  C2y C    22.4319  -13.8648
            19  C1x C    23.6222  -13.1772
            20  C1x C    23.6218  -11.7772
            21  N1y N    22.4092  -11.0775
            22  C1x C    21.2189  -11.7651
            23  C1x C    21.2193  -13.1651
            24  C1a C    22.4089   -9.6600
            25  X   Cl   29.9601  -12.3900
            26  O0  O    30.5201  -15.4700
            27  O0  O    30.5201  -15.4700
            28  C2x C    21.6757  -18.3177
            29  C2x C    23.0854  -18.3430
            30  C8y C    23.9762  -17.2613
            31  C8y C    23.6889  -15.8888
            32  C2y C    22.4319  -15.2648
            33  C8y C    21.1674  -15.8445
            34  C8y C    20.8313  -17.2050
            35  C8x C    19.4856  -17.5939
            36  C8x C    18.4757  -16.6231
            37  C8x C    18.8118  -15.2626
            38  C8x C    20.1575  -14.8734
            39  C2y C    22.4319  -13.8648
            40  C1x C    23.6222  -13.1772
            41  C1x C    23.6218  -11.7772
            42  N1y N    22.4092  -11.0775
            43  C1x C    21.2189  -11.7651
            44  C1x C    21.2193  -13.1651
            45  C1a C    22.4089   -9.6600
            46  C8x C    24.7359  -14.9518
            47  C8x C    26.0710  -15.3901
            48  C8x C    26.3581  -16.7626
            49  C8x C    25.3110  -17.6996
BOND        50
            1     5   6 1
            2     3   7 2
            3     6   8 1
            4     4   5 1
            5     7   9 1
            6     3   4 1
            7     8   9 1
            8     5  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12    4  13 2
            13    9  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17    8  17 2
            18    6  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   21  24 1
            26   33  32 1
            27   28  29 2
            28   32  31 1
            29   34  33 1
            30   29  30 1
            31   28  34 1
            32   31  30 1
            33   33  38 2
            34   38  37 1
            35   37  36 2
            36   36  35 1
            37   34  35 2
            38   30  49 2
            39   49  48 1
            40   48  47 2
            41   47  46 1
            42   31  46 2
            43   32  39 2
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   39  44 1
            50   42  45 1
BRACKET     1    28.2800  -13.3000   28.2800  -11.4100
            1    30.9400  -11.4100   30.9400  -13.3000
            1  2
  ORIGINAL  1    1
  REPEAT    1   25
            2    28.3500  -16.3800   28.3500  -14.5600
            2    31.3600  -14.5600   31.3600  -16.3800
            2  3
  ORIGINAL  2    2
  REPEAT    2   26  27
            3    18.2700  -18.7600   18.2700   -9.1700
            3    26.9500   -9.1700   26.9500  -18.7600
            3  2
  ORIGINAL  3    3   7   9   8   6   5   4  13  12  11  10  18  19  20  21  22
            3   23  24  17  16  15  14
  REPEAT    3   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            3   44  45  46  47  48  49
///
ENTRY       D02235                      Drug
NAME        Desmopressin acetate (USP);
            Desmopressin acetate hydrate (JAN);
            Desmopressin acetate trihydrate;
            DDAVP (TN);
            Minirinmelt (TN);
            Stimate (TN)
FORMULA     C46H64N14O12S2. C2H4O2. 3H2O
EXACT_MASS  1182.4798
MOL_WEIGHT  1183.3148
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      Therapeutic category: 2419
            ATC code: H01BA02
            Chemical structure group: DG00497
            Product (DG00497): D02235<JP/US>
EFFICACY    Antidiuretic, Arginine vasopressin receptor agonist
  DISEASE   Hemophilia A [DS:H00219]
            von Willebrand's disease type 1 [DS:H00219]
            Central diabetes insipidus [DS:H00253]
COMMENT     Arg-vasopressin [DR:D02983] derivative
            Treatment of nocturia
TARGET      AVPR2 [HSA:554] [KO:K04228]
            F8 [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     CAS: 62357-86-2
            PubChem: 7849294
            ChEBI: 59728
            LigandBox: D02235
ATOM        81
            1   C1a C    32.3832  -21.0137
            2   C6a C    33.5970  -20.3133
            3   O6a O    34.8108  -21.0137
            4   O6a O    33.5970  -18.9128
            5   N1y N    18.8548  -17.5639
            6   C1y C    19.2754  -18.8259
            7   C5a C    18.8548  -16.2553
            8   C1x C    17.5461  -17.6107
            9   C5a C    20.4440  -19.4802
            10  C1x C    18.2472  -19.6205
            11  C1y C    20.0233  -15.6009
            12  O5a O    17.7331  -15.6009
            13  C1x C    17.1722  -18.8726
            14  N1b N    21.5657  -18.8259
            15  O5a O    20.4440  -20.7889
            16  N1x N    20.0233  -14.2923
            17  C1x C    21.1450  -16.2553
            18  C1c C    22.7342  -19.4802
            19  C5x C    21.1450  -13.5911
            20  S3x S    22.3135  -15.6009
            21  C5a C    22.7342  -20.7889
            22  C1b C    23.8559  -18.8259
            23  C1y C    21.1450  -12.2825
            24  O5x O    22.3135  -14.2923
            25  S3x S    23.4353  -16.2553
            26  N1b N    23.8559  -21.4434
            27  O5a O    21.5657  -21.4434
            28  C1b C    25.0244  -19.4802
            29  N1x N    20.0233  -11.6281
            30  C1b C    22.3135  -11.6281
            31  C1x C    24.5570  -15.6009
            32  C1b C    25.0244  -20.7889
            33  C1b C    26.1461  -18.8259
            34  C5x C    20.0233  -10.3194
            35  C5a C    23.4353  -12.2825
            36  C1x C    25.7255  -16.2553
            37  C1y C    22.0331   -9.5716
            38  O5x O    18.8548   -9.6650
            39  N1a N    24.5570  -11.6281
            40  O5a O    23.4353  -13.5911
            41  C5x C    26.8473  -15.6009
            42  N1x N    23.9027  -10.3194
            43  C1b C    22.0331   -7.8890
            44  N1x N    28.0157  -16.2553
            45  O5x O    26.8473  -14.2923
            46  C5x C    25.7722   -9.5716
            47  C1b C    20.9113   -7.1879
            48  C1y C    29.1375  -15.6009
            49  C1y C    28.0157  -10.3194
            50  O5x O    25.7722   -8.2628
            51  C5a C    19.7429   -7.8422
            52  C1b C    30.3059  -16.2553
            53  C5x C    29.1375  -14.2923
            54  C1b C    29.3244   -9.6650
            55  N1x N    28.0157  -13.3810
            56  N1a N    18.6211   -7.1412
            57  O5a O    19.7429   -9.1509
            58  C8y C    31.4276  -15.6009
            59  O5x O    30.3059  -13.5911
            60  C8y C    30.4929  -10.2726
            61  C8x C    32.5494  -16.2553
            62  C8x C    31.4276  -14.2455
            63  C8x C    30.4929  -11.5813
            64  C8x C    31.6613   -9.5716
            65  C8x C    33.7178  -15.6009
            66  C8x C    32.5494  -13.5911
            67  C8x C    31.6613  -12.2357
            68  C8x C    32.7831  -10.2726
            69  C8y C    33.7178  -14.2455
            70  C8x C    32.7831  -11.5813
            71  O1a O    34.8396  -13.5911
            72  C5a C    26.1929  -21.4901
            73  N1a N    27.4548  -20.7889
            74  O5a O    26.1929  -22.8922
            75  N1b N    27.3614  -19.5270
            76  C2c C    28.5765  -18.8259
            77  N1a N    29.7918  -19.5270
            78  N2a N    28.5765  -17.4237
            79  O0  O    34.2778  -22.8153
            80  O0  O    34.2778  -22.8153
            81  O0  O    34.2778  -22.8153
BOND        80
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    9  14 1
            13    9  15 2
            14   11  16 1
            15   11  17 1
            16   14  18 1
            17   16  19 1
            18   17  20 1
            19   18  21 1
            20   18  22 1
            21   19  23 1
            22   19  24 2
            23   20  25 1
            24   21  26 1
            25   21  27 2
            26   22  28 1
            27   23  29 1
            28   23  30 1
            29   25  31 1
            30   26  32 1
            31   28  33 1
            32   29  34 1
            33   30  35 1
            34   31  36 1
            35   34  37 1
            36   34  38 2
            37   35  39 1
            38   35  40 2
            39   36  41 1
            40   37  42 1
            41   37  43 1
            42   41  44 1
            43   41  45 2
            44   42  46 1
            45   43  47 1
            46   44  48 1
            47   46  49 1
            48   46  50 2
            49   47  51 1
            50   48  52 1
            51   48  53 1
            52   49  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 2
            56   52  58 1
            57   53  59 2
            58   54  60 1
            59   58  61 2
            60   58  62 1
            61   60  63 2
            62   60  64 1
            63   61  65 1
            64   62  66 2
            65   63  67 1
            66   64  68 2
            67   65  69 2
            68   67  70 2
            69   69  71 1
            70   10  13 1
            71   53  55 1
            72   66  69 1
            73   68  70 1
            74   32  72 1
            75   72  73 1
            76   72  74 2
            77   33  75 1
            78   75  76 1
            79   76  77 1
            80   76  78 2
BRACKET     1    32.2000  -23.5200   32.2000  -22.0500
            1    34.7900  -22.0500   34.7900  -23.5200
            1  3
  ORIGINAL  1   79
  REPEAT    1   80  81
///
ENTRY       D02236                      Drug
NAME        Flupentixol dihydrochloride (JAN)
FORMULA     C23H25F3N2OS. 2HCl
EXACT_MASS  506.1173
MOL_WEIGHT  507.4395
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
REMARK      ATC code: N05AF01
            Chemical structure group: DG00893
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2413-38-9
            PubChem: 7849295
            LigandBox: D02236
            NIKKAJI: J245.552H
ATOM        32
            1   X   Cl   28.0631  -17.6178
            2   C8y C    14.0000  -17.9900
            3   C8y C    14.0000  -19.3900
            4   S2x S    15.2124  -20.0900
            5   C8y C    16.4249  -19.3900
            6   C8y C    16.4249  -17.9900
            7   C8y C    15.2124  -17.2900
            8   C8x C    17.6373  -20.0900
            9   C8x C    18.8498  -19.3900
            10  C8y C    18.8498  -17.9900
            11  C8x C    17.6373  -17.2900
            12  C8x C    12.7876  -17.2900
            13  C8x C    11.5751  -17.9900
            14  C8x C    11.5751  -19.3900
            15  C8x C    12.7876  -20.0900
            16  C2b C    15.1950  -15.8900
            17  C1b C    16.4099  -15.1943
            18  C1b C    16.4148  -13.7943
            19  N1y N    17.6298  -13.0986
            20  C1x C    18.8435  -13.8052
            21  C1x C    20.0585  -13.1095
            22  N1y N    20.0635  -11.7096
            23  C1x C    18.8497  -11.0030
            24  C1x C    17.6348  -11.6986
            25  C1b C    21.3024  -10.9900
            26  C1b C    22.5149  -11.6900
            27  O1a O    23.7273  -10.9900
            28  C1d C    20.0473  -17.2985
            29  X   F    21.2597  -16.5985
            30  X   F    20.7473  -18.5109
            31  X   F    19.3473  -16.0860
            32  X   Cl   28.0631  -17.6178
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   10  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1
BRACKET     1    26.3900  -18.8300   26.3900  -16.3800
            1    28.9800  -16.3800   28.9800  -18.8300
            1  2
  ORIGINAL  1    1
  REPEAT    1   32
///
ENTRY       D02237                      Drug
NAME        Guanethidine sulfate (USAN)
FORMULA     (C10H22N4)2. H2SO4
EXACT_MASS  494.3363
MOL_WEIGHT  494.6954
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
            Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: C02CC02 S01EX01
            Chemical structure group: DG00258
EFFICACY    Antihypertensive, Noradrenaline release inhibitor
COMMENT     Guanidine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 60-02-6
            PubChem: 7849296
            ChEBI: 51017
            LigandBox: D02237
            NIKKAJI: J231.279D
ATOM        33
            1   N1y N    21.4998  -15.4594
            2   C1b C    20.2881  -14.7604
            3   C1x C    21.4998  -16.9041
            4   C1x C    22.5250  -14.4341
            5   C1b C    19.1231  -15.4594
            6   C1x C    22.4784  -17.8828
            7   C1x C    23.9230  -14.4341
            8   N1b N    17.9581  -14.7604
            9   C1x C    23.9230  -17.8828
            10  C1x C    24.9017  -15.4128
            11  C2c C    16.7464  -15.4594
            12  C1x C    24.9017  -16.9041
            13  N1a N    15.5813  -14.7604
            14  N2a N    16.7464  -16.8109
            15  S4a S    30.1701  -16.4848
            16  O1d O    30.1701  -15.0862
            17  O1d O    30.1701  -17.8833
            18  O1d O    31.5686  -16.4848
            19  O1d O    28.7716  -16.4848
            20  N1y N    21.4998  -15.4594
            21  C1b C    20.2881  -14.7604
            22  C1b C    19.1231  -15.4594
            23  N1b N    17.9581  -14.7604
            24  C2c C    16.7464  -15.4594
            25  N1a N    15.5813  -14.7604
            26  N2a N    16.7464  -16.8109
            27  C1x C    21.4998  -16.9041
            28  C1x C    22.4784  -17.8828
            29  C1x C    23.9230  -17.8828
            30  C1x C    24.9017  -16.9041
            31  C1x C    24.9017  -15.4128
            32  C1x C    23.9230  -14.4341
            33  C1x C    22.5250  -14.4341
BOND        32
            1    15  16 2
            2    15  17 2
            3    15  18 1
            4    15  19 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     3   6 1
            10    4   7 1
            11    5   8 1
            12    6   9 1
            13    7  10 1
            14    8  11 1
            15    9  12 1
            16   11  13 1
            17   11  14 2
            18   10  12 1
            19   20  21 1
            20   20  27 1
            21   20  33 1
            22   21  22 1
            23   27  28 1
            24   33  32 1
            25   22  23 1
            26   28  29 1
            27   32  31 1
            28   23  24 1
            29   29  30 1
            30   24  25 1
            31   24  26 2
            32   31  30 1
BRACKET     1    13.5100  -18.6900   13.5100  -13.0200
            1    25.3400  -13.0200   25.3400  -18.6900
            1  2
  ORIGINAL  1    1   2   5   8  11  13  14   3   6   9  12  10   7   4
  REPEAT    1   20  21  22  23  24  25  26  27  28  29  30  31  32  33
///
ENTRY       D02238                      Drug
NAME        Levallorphan tartrate (JP18);
            Lorfan (TN)
FORMULA     C19H25NO. C4H6O6
EXACT_MASS  433.2101
MOL_WEIGHT  433.4947
REMARK      Therapeutic category: 2213
            Product: D02238<JP>
            Product (mixture): D03855<JP>
EFFICACY    Narcotic antagonist, Respiratory stimulant, Opioid receptor agonist/antagonist
COMMENT     Morphinan derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 71-82-9
            PubChem: 7849297
            LigandBox: D02238
            NIKKAJI: J252.875D
ATOM        31
            1   O6a O    21.1500   -8.9104
            2   C6a C    22.3114   -8.2135
            3   C1c C    23.5193   -8.9104
            4   C1c C    24.7271   -8.2135
            5   C6a C    25.9350   -8.9104
            6   O6a O    27.1429   -8.2135
            7   O6a O    22.3114   -6.8198
            8   O1a O    23.5193  -10.3505
            9   O1a O    24.7271   -6.8198
            10  O6a O    25.9350  -10.3505
            11  C1z C    13.4694   -9.3694
            12  C8y C    13.4694   -8.0454
            13  C1y C    14.6540  -10.0661
            14  C1x C    12.3545   -9.9965
            15  C1x C    14.6540   -8.7423
            16  C8x C    12.3545   -7.4183
            17  C8y C    14.6540   -7.4183
            18  C1y C    15.7689   -9.3694
            19  C1x C    14.6540  -11.3204
            20  C1x C    12.3545  -11.3204
            21  C1x C    16.8837   -8.7423
            22  C8y C    12.3545   -6.0944
            23  C1x C    15.7689   -8.1151
            24  C8x C    14.6540   -6.0944
            25  N1y N    16.8837  -10.0661
            26  C1x C    13.4694  -12.0172
            27  C8x C    13.5391   -5.4673
            28  O1a O    11.2397   -5.4673
            29  C1b C    18.2826  -10.0661
            30  C2b C    18.9855  -11.2834
            31  C2a C    20.3699  -11.2832
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Up
            8     4   9 1 #Up
            9     5  10 2
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 2
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   14  20 1
            19   15  21 1
            20   16  22 1
            21   17  23 1
            22   17  24 2
            23   18  25 1 #Up
            24   19  26 1
            25   22  27 2
            26   22  28 1
            27   18  23 1
            28   20  26 1
            29   21  25 1
            30   24  27 1
            31   25  29 1
            32   29  30 1
            33   30  31 2
///
ENTRY       D02239                      Drug
NAME        Sparteine sulfate (JAN/USAN);
            Sparteine sulfate pentahydrate
FORMULA     C15H26N2. H2SO4. 5H2O
EXACT_MASS  422.2298
MOL_WEIGHT  422.5352
SOURCE      Sarothmus scoparius [TAX:3835]
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C01BA04
            Chemical structure group: DG00195
EFFICACY    Antiarrhythmic, Oxytocic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 6160-12-9
            PubChem: 7849298
            LigandBox: D02239
ATOM        27
            1   C1x C    16.8979  -16.8608
            2   C1x C    16.8979  -18.2571
            3   C1x C    18.1101  -18.9554
            4   C1x C    18.1101  -16.1625
            5   C1y C    19.3153  -16.8608
            6   N1y N    19.3093  -18.2571
            7   C1x C    20.5157  -18.9605
            8   C1y C    21.7279  -18.2675
            9   C1x C    21.7338  -16.8711
            10  C1y C    20.5275  -16.1676
            11  C1x C    21.7289  -15.4573
            12  N1y N    22.9419  -16.1414
            13  C1y C    22.9278  -17.5589
            14  C1x C    24.1484  -18.2798
            15  C1x C    25.3831  -17.5834
            16  C1x C    25.4204  -16.1657
            17  C1x C    24.1766  -15.4447
            18  S4a S    28.9498  -16.9728
            19  O1d O    30.3513  -16.9728
            20  O1d O    27.5483  -16.9657
            21  O1d O    29.0129  -15.5713
            22  O1d O    29.0129  -18.3743
            23  O0  O    34.5659  -16.9545
            24  O0  O    34.5659  -16.9545
            25  O0  O    34.5659  -16.9545
            26  O0  O    34.5659  -16.9545
            27  O0  O    34.5659  -16.9545
BOND        24
            1     8   9 1 #Up
            2    10   9 1 #Up
            3    10   5 1
            4    10  11 1
            5     8  13 1
            6    11  12 1
            7     1   2 1
            8     2   3 1
            9     3   6 1
            10    5   4 1
            11    4   1 1
            12    5   6 1
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1
            20    7   8 1
            21   18  19 1
            22   18  20 1
            23   18  21 2
            24   18  22 2
BRACKET     1    32.6200  -18.0600   32.6200  -15.8900
            1    35.2800  -15.8900   35.2800  -18.0600
            1  5
  ORIGINAL  1   25
  REPEAT    1   26  27  28  29
///
ENTRY       D02240                      Drug
NAME        Diatrizoic acid (USP);
            Amidotrizoic acid (JP18)
FORMULA     C11H9I3N2O4
EXACT_MASS  613.7696
MOL_WEIGHT  613.9136
REMARK      ATC code: V08AA01
            Chemical structure group: DG01172
            Product (DG01172): D01940<JP/US> D02015<US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 117-96-4
            PubChem: 7849299
            ChEBI: 53691
            LigandBox: D02240
            NIKKAJI: J5.294I
ATOM        20
            1   C8y C    16.0414  -14.2626
            2   C8y C    16.0414  -12.8624
            3   C8y C    17.2550  -14.9627
            4   N1b N    14.8279  -14.9627
            5   C8y C    17.2550  -12.1624
            6   X   I    14.8220  -12.1565
            7   C8y C    18.4685  -14.2685
            8   X   I    17.2490  -16.3629
            9   C5a C    13.6143  -14.2743
            10  C8y C    18.4685  -12.8683
            11  C6a C    17.2550  -10.7622
            12  N1b N    19.6821  -14.9570
            13  C1a C    12.4125  -14.9686
            14  O5a O    13.6085  -12.8683
            15  X   I    19.6821  -12.1508
            16  O6a O    16.0414  -10.0621
            17  O6a O    18.4685  -10.0621
            18  C5a C    20.8896  -14.2569
            19  C1a C    22.0973  -14.9510
            20  O5a O    20.8839  -12.8566
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2
///
ENTRY       D02241                      Drug
NAME        Ticarcillin disodium (USP);
            Ticarcillin sodium (JAN);
            Ticar (TN)
FORMULA     C15H14N2O6S2. 2Na
EXACT_MASS  428.0089
MOL_WEIGHT  428.391
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C14021
            ATC code: J01CA13
            Chemical structure group: DG00527
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 4697-14-7
            PubChem: 7849300
            ChEBI: 35017
            LigandBox: D02241
ATOM        27
            1   C1y C    32.6364  -17.4894
            2   C5x C    32.6364  -18.8778
            3   N1y N    34.0248  -18.8778
            4   C1y C    34.0248  -17.4894
            5   C1y C    35.3439  -19.2942
            6   C1z C    36.1767  -18.1836
            7   S2x S    35.3439  -17.0729
            8   C1a C    37.1486  -19.1555
            9   C1a C    37.1486  -17.2117
            10  C6a C    35.8297  -20.6827
            11  O6a O    37.2180  -20.6827 #-
            12  O6a O    34.9966  -21.7935
            13  N1b N    31.4563  -16.7951
            14  C5a C    30.2761  -17.4894
            15  O5x O    31.4563  -19.5720
            16  O5a O    30.2761  -18.8778
            17  C1c C    29.0266  -16.7951
            18  C6a C    27.8122  -17.5232
            19  C8y C    29.0730  -15.3677
            20  O6a O    26.5680  -16.8320 #-
            21  O6a O    27.7656  -18.9295
            22  C8x C    30.2109  -14.5117
            23  C8x C    29.7484  -13.1650
            24  S2x S    28.3247  -13.1887
            25  C8x C    27.9072  -14.5500
            26  Z   Na   24.6182  -16.8635 #+
            27  Z   Na   38.6334  -20.7611 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
///
ENTRY       D02242                      Drug
NAME        Methamphetamine hydrochloride (JP18/USP);
            Desoxyn (TN)
FORMULA     C10H15N. HCl
EXACT_MASS  185.0971
MOL_WEIGHT  185.6937
CLASS       Neuropsychiatric agent
             DG01971  Agents for narcolepsy
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1151
            ATC code: N06BA03
            Chemical structure group: DG00968
            Product (DG00968): D02242<JP/US>
EFFICACY    Psychostimulant, Stimulant (central)
  DISEASE   Attention deficit disorder with hyperactivity [DS:H01895]
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC18A1 (VMAT1) [HSA:6570] [KO:K08155]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 51-57-0
            PubChem: 7849301
            LigandBox: D02242
            NIKKAJI: J231.291C
ATOM        12
            1   C8y C    15.8200  -15.6100
            2   C1b C    17.0100  -14.9100
            3   C8x C    14.5600  -14.9100
            4   C8x C    15.8200  -17.0100
            5   C1c C    18.2000  -15.6100
            6   C8x C    13.3700  -15.6100
            7   C8x C    14.5600  -17.7100
            8   N1b N    19.4600  -14.9100
            9   C1a C    18.2000  -17.0100
            10  C8x C    13.3700  -17.0100
            11  C1a C    20.6500  -15.6100
            12  X   Cl   23.8700  -16.3800
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 2
            10    8  11 1
            11    7  10 1
///
ENTRY       D02243                      Drug
NAME        Meclofenoxate hydrochloride (JP18);
            Lucidril (TN)
FORMULA     C12H16ClNO3. HCl
EXACT_MASS  293.0585
MOL_WEIGHT  294.1743
REMARK      Therapeutic category: 1190
            ATC code: N06BX01
            Chemical structure group: DG00975
            Product (DG00975): D02243<JP>
EFFICACY    Nootropic, Stimulant (central)
DBLINKS     CAS: 3685-84-5
            PubChem: 7849302
            LigandBox: D02243
            NIKKAJI: J220.195J
ATOM        18
            1   C8y C    26.9005  -19.0282
            2   C8x C    26.8654  -20.4227
            3   C8x C    28.1072  -18.3199
            4   O2a O    25.6819  -18.3257
            5   C8x C    28.1072  -21.1264
            6   C8x C    29.3200  -19.0223
            7   C1b C    24.4693  -19.0282
            8   C8y C    29.3200  -20.4227
            9   C7a C    23.2508  -18.3257
            10  X   Cl   30.5383  -21.1264
            11  O7a O    22.0369  -19.0282
            12  O6a O    23.2508  -16.9256
            13  C1b C    20.8244  -18.3257
            14  C1b C    19.6058  -19.0282
            15  N1c N    18.3931  -18.3257
            16  C1a C    17.1805  -19.0282
            17  C1a C    18.3931  -16.9256
            18  X   Cl   34.3213  -19.6615
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17    6   8 1
///
ENTRY       D02245                      Drug
NAME        Trimeprazine tartrate (USP);
            Alimemazine tartrate (JP18);
            Alimezine (TN)
FORMULA     (C18H22N2S)2. C4H6O6
EXACT_MASS  746.3172
MOL_WEIGHT  746.9782
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4413
            ATC code: R06AD01
            Chemical structure group: DG01101
            Product (DG01101): D02245<JP>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 4330-99-8
            PubChem: 7849304
            LigandBox: D02245
            NIKKAJI: J220.246H J252.775H
ATOM        52
            1   C1c C    31.5967  -17.3868
            2   C1c C    30.3821  -18.0876
            3   C6a C    32.8114  -18.0876
            4   O1a O    31.5909  -15.9795
            5   C6a C    29.1733  -17.3868
            6   O1a O    30.3762  -19.4892
            7   O6a O    34.0202  -17.3868
            8   O6a O    32.7997  -19.4892
            9   O6a O    27.9587  -18.0876
            10  O6a O    29.1674  -15.9795
            11  C8y C    19.4170  -19.9845
            12  N1y N    20.6259  -19.2895
            13  C8y C    19.4170  -21.3684
            14  C8x C    18.2140  -19.2895
            15  C8y C    21.8404  -19.9845
            16  C1b C    20.6259  -17.8646
            17  S2x S    20.6259  -22.0809
            18  C8x C    18.2140  -22.0634
            19  C8x C    17.0053  -20.0019
            20  C8y C    21.8404  -21.3860
            21  C8x C    23.0609  -19.2895
            22  C1c C    21.8404  -17.1638
            23  C8x C    17.0053  -21.3684
            24  C8x C    23.0609  -22.0809
            25  C8x C    24.2757  -19.9845
            26  C1b C    21.8404  -15.7624
            27  C1a C    23.0609  -17.8822
            28  C8x C    24.2757  -21.3684
            29  N1c N    23.0609  -15.0734
            30  C1a C    24.2757  -15.7856
            31  C1a C    23.0609  -13.6718
            32  C8y C    19.4170  -19.9845
            33  N1y N    20.6259  -19.2895
            34  C8y C    21.8404  -19.9845
            35  C8y C    21.8404  -21.3860
            36  C8x C    23.0609  -22.0809
            37  C8x C    24.2757  -21.3684
            38  C8x C    24.2757  -19.9845
            39  C8x C    23.0609  -19.2895
            40  S2x S    20.6259  -22.0809
            41  C8y C    19.4170  -21.3684
            42  C8x C    18.2140  -22.0634
            43  C8x C    17.0053  -21.3684
            44  C8x C    17.0053  -20.0019
            45  C8x C    18.2140  -19.2895
            46  C1b C    20.6259  -17.8646
            47  C1c C    21.8404  -17.1638
            48  C1b C    21.8404  -15.7624
            49  N1c N    23.0609  -15.0734
            50  C1a C    24.2757  -15.7856
            51  C1a C    23.0609  -13.6718
            52  C1a C    23.0609  -17.8822
BOND        55
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 2
            4     5   9 1
            5     5  10 2
            6     1   2 1
            7     1   3 1
            8     1   4 1 #Up
            9     2   5 1
            10   11  12 1
            11   11  13 2
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 1
            16   13  18 1
            17   14  19 2
            18   15  20 2
            19   15  21 1
            20   16  22 1
            21   18  23 2
            22   20  24 1
            23   21  25 2
            24   22  26 1
            25   22  27 1
            26   24  28 2
            27   26  29 1
            28   29  30 1
            29   29  31 1
            30   17  20 1
            31   19  23 1
            32   25  28 1
            33   32  33 1
            34   32  41 2
            35   32  45 1
            36   33  34 1
            37   33  46 1
            38   41  40 1
            39   41  42 1
            40   45  44 2
            41   34  35 2
            42   34  39 1
            43   46  47 1
            44   42  43 2
            45   35  36 1
            46   39  38 2
            47   47  48 1
            48   47  52 1
            49   36  37 2
            50   48  49 1
            51   49  50 1
            52   49  51 1
            53   40  35 1
            54   44  43 1
            55   38  37 1
BRACKET     1    16.1700  -23.1000   16.1700  -12.8100
            1    25.8300  -12.8100   25.8300  -23.1000
            1  2
  ORIGINAL  1   11  12  15  20  24  28  25  21  17  13  18  23  19  14  16  22
            1   26  29  30  31  27
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52
///
ENTRY       D02246                      Drug
NAME        Biperiden hydrochloride (JP18/USP);
            Tasmolin (TN)
FORMULA     C21H29NO. HCl
EXACT_MASS  347.2016
MOL_WEIGHT  347.922
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1162
            ATC code: N04AA02
            Chemical structure group: DG00852
            Product (DG00852): D02246<JP> D02247<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
  DISEASE   Parkinsonism [DS:H01600]
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 1235-82-1
            PubChem: 7849305
            LigandBox: D02246
            NIKKAJI: J349.697J
ATOM        24
            1   X   Cl   28.7000  -22.4700
            2   C1y C    21.8400  -20.9300
            3   C1d C    21.8400  -22.3300
            4   C1y C    23.1000  -20.2300
            5   C1x C    20.6500  -20.2300
            6   C8y C    23.1000  -23.0300
            7   C1b C    20.6500  -23.0300
            8   C1x C    22.1200  -19.2500
            9   C2x C    23.1000  -18.8300
            10  C1y C    20.6500  -18.8300
            11  C8x C    23.1000  -24.4300
            12  C8x C    24.2900  -22.3300
            13  C1b C    19.4600  -22.3300
            14  C2x C    21.9100  -18.1300
            15  C8x C    24.2200  -25.1300
            16  C8x C    25.4800  -23.1000
            17  N1y N    18.2000  -23.0300
            18  C8x C    25.4800  -24.4300
            19  C1x C    18.2000  -24.4300
            20  C1x C    17.0100  -22.3300
            21  C1x C    17.0100  -25.0600
            22  C1x C    15.8200  -23.0300
            23  C1x C    15.8200  -24.3600
            24  O1a O    23.0524  -21.6300
BOND        26
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 2
            11    7  13 1
            12    9  14 2
            13   11  15 2
            14   12  16 1
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   17  20 1
            19   19  21 1
            20   20  22 1
            21   21  23 1
            22    8  10 1
            23   10  14 1
            24   16  18 2
            25   22  23 1
            26    3  24 1
///
ENTRY       D02247                      Drug
NAME        Biperiden lactate (JAN/USP);
            Tasmolin (TN)
FORMULA     C21H29NO. C3H6O3
EXACT_MASS  401.2566
MOL_WEIGHT  401.539
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1162
            ATC code: N04AA02
            Chemical structure group: DG00852
            Product (DG00852): D02246<JP> D02247<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
  DISEASE   Parkinsonism [DS:H01600]
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 7085-45-2
            PubChem: 7849306
            LigandBox: D02247
            NIKKAJI: J231.542D
ATOM        29
            1   O1a O    26.1800  -22.4700
            2   C1c C    27.4400  -23.1700
            3   C6a C    28.6300  -22.4700
            4   O6a O    29.8200  -23.1700
            5   C1a C    27.4400  -24.5700
            6   O6a O    28.6300  -21.0700
            7   C1y C    20.7900  -20.9300
            8   C1d C    20.7900  -22.3300
            9   C1y C    22.0500  -20.2300
            10  C1x C    19.6000  -20.2300
            11  C8y C    22.0500  -23.0300
            12  C1b C    19.6000  -23.0300
            13  C1x C    21.0700  -19.2500
            14  C2x C    22.0500  -18.8300
            15  C1y C    19.6700  -18.8300
            16  C8x C    22.0500  -24.4300
            17  C8x C    23.2400  -22.3300
            18  C1b C    18.4100  -22.3300
            19  C2x C    20.8600  -18.1300
            20  C8x C    23.1700  -25.1300
            21  C8x C    24.4300  -23.0300
            22  N1y N    17.1500  -23.0300
            23  C8x C    24.4300  -24.4300
            24  C1x C    17.1500  -24.3600
            25  C1x C    15.9600  -22.3300
            26  C1x C    15.9600  -25.0600
            27  C1x C    14.7700  -23.0300
            28  C1x C    14.7700  -24.3600
            29  O1a O    22.0024  -21.6300
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 1
            13   10  15 1
            14   11  16 1
            15   11  17 2
            16   12  18 1
            17   14  19 2
            18   16  20 2
            19   17  21 1
            20   18  22 1
            21   20  23 1
            22   22  24 1
            23   22  25 1
            24   24  26 1
            25   25  27 1
            26   26  28 1
            27   13  15 1
            28   15  19 1
            29   21  23 2
            30   27  28 1
            31    8  29 1
///
ENTRY       D02248                      Drug
NAME        Levomepromazine maleate (JP18/USAN);
            Hirnamin (TN)
FORMULA     C19H24N2OS. C4H4O4
EXACT_MASS  444.1719
MOL_WEIGHT  444.5438
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Therapeutic category: 1172
            ATC code: N05AA02
            Chemical structure group: DG00868
            Product (DG00868): D01520<JP> D02248<JP>
EFFICACY    Analgesic, Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 7104-38-3
            PubChem: 7849307
            LigandBox: D02248
            NIKKAJI: J231.544K
ATOM        31
            1   C8x C    16.1381  -21.1212
            2   C8x C    16.1381  -22.5253
            3   C8x C    17.3549  -23.2272
            4   C8x C    17.3549  -20.4194
            5   C8y C    18.5248  -21.1212
            6   C8y C    18.5248  -22.5253
            7   S2x S    19.7416  -23.2272
            8   N1y N    19.6948  -20.4194
            9   C8y C    20.9584  -21.1212
            10  C8y C    20.9584  -22.5253
            11  C8x C    22.1751  -23.2741
            12  C8x C    23.3921  -22.5720
            13  C8y C    23.3920  -21.1681
            14  C8x C    22.1751  -20.4661
            15  C1b C    19.6948  -19.0153
            16  C1c C    20.9584  -18.3601
            17  C1b C    20.9584  -16.9561
            18  C1a C    22.1285  -19.0621
            19  N1c N    22.1752  -16.2540
            20  C1a C    22.1752  -14.8502
            21  C1a C    23.3921  -16.9561
            22  O2a O    24.6138  -20.4624
            23  C1a C    25.8005  -21.1474
            24  C6a C    33.8311  -21.1375
            25  C2b C    33.1345  -19.9301
            26  O6a O    33.1345  -22.2987
            27  O6a O    35.1780  -21.1375
            28  C2b C    31.5090  -19.9301
            29  C6a C    30.8124  -21.1375
            30  O6a O    29.4654  -21.1375
            31  O6a O    31.5090  -22.2987
BOND        32
            1    14   9 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5     8  15 1
            6     7  10 1
            7    15  16 1
            8     9   8 1
            9    16  17 1
            10    8   5 1
            11   16  18 1 #Up
            12    3   6 1
            13   17  19 1
            14    5   4 1
            15   19  20 1
            16    4   1 2
            17   19  21 1
            18    1   2 1
            19    9  10 2
            20   10  11 1
            21   11  12 2
            22   12  13 1
            23   13  14 2
            24   13  22 1
            25   22  23 1
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 2
            30   28  29 1
            31   29  30 1
            32   29  31 2
///
ENTRY       D02249                      Drug
NAME        Emedastine difumarate (JP18/USP);
            Daren (TN);
            Emadine (TN)
FORMULA     C17H26N4O. (C4H4O4)2
EXACT_MASS  534.2326
MOL_WEIGHT  534.5589
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            ATC code: S01GX06
            Chemical structure group: DG01144
            Product (DG01144): D02249<JP>
EFFICACY    Antiallergic, Antiasthmatic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 87233-62-3
            PubChem: 7849308
            ChEBI: 59865
            LigandBox: D02249
            NIKKAJI: J253.817B
ATOM        38
            1   C6a C    34.8376  -14.8105
            2   C2b C    36.0495  -15.5131
            3   O6a O    33.6257  -15.5131
            4   O6a O    34.8376  -13.4113
            5   C2b C    37.2671  -14.8105
            6   C6a C    38.4790  -15.5131
            7   O6a O    39.6908  -14.8105
            8   O6a O    38.4790  -16.9123
            9   C1x C    27.8534  -16.8794
            10  C1x C    27.0113  -15.7698
            11  C1x C    27.3465  -14.4130
            12  N1y N    28.6075  -13.8349
            13  N1y N    29.2592  -16.9046
            14  C1x C    29.8611  -14.4572
            15  C1x C    30.1476  -15.8259
            16  C1a C    29.9373  -18.1294
            17  C8y C    28.6292  -12.4600
            18  N4y N    29.7752  -11.6547
            19  C8y C    29.3635  -10.3160
            20  C8y C    27.9630  -10.2939
            21  N5x N    27.5093  -11.6189
            22  C8x C    30.0825   -9.1147
            23  C8x C    29.4018   -7.8214
            24  C8x C    28.0013   -7.8693
            25  C8x C    27.2823   -9.0705
            26  C1b C    31.1752  -11.6547
            27  C1b C    31.8841  -10.4279
            28  O2a O    33.2500  -10.4285
            29  C1b C    33.9499   -9.2175
            30  C1a C    35.3498   -9.2181
            31  C6a C    34.8376  -14.8105
            32  C2b C    36.0495  -15.5131
            33  C2b C    37.2671  -14.8105
            34  C6a C    38.4790  -15.5131
            35  O6a O    39.6908  -14.8105
            36  O6a O    38.4790  -16.9123
            37  O6a O    33.6257  -15.5131
            38  O6a O    34.8376  -13.4113
BOND        38
            1    11  12 1
            2     9  13 1
            3    12  14 1
            4    10  11 1
            5    13  15 1
            6     9  10 1
            7    14  15 1
            8    13  16 1
            9    12  17 1
            10   17  18 1
            11   18  19 1
            12   19  20 1
            13   20  21 1
            14   17  21 2
            15   19  22 2
            16   22  23 1
            17   23  24 2
            18   24  25 1
            19   20  25 2
            20   18  26 1
            21   26  27 1
            22   27  28 1
            23   28  29 1
            24   29  30 1
            25    1   2 1
            26    1   3 1
            27    1   4 2
            28    2   5 2
            29    5   6 1
            30    6   7 1
            31    6   8 2
            32   31  32 1
            33   31  37 1
            34   31  38 2
            35   32  33 2
            36   33  34 1
            37   34  35 1
            38   34  36 2
BRACKET     1    32.2000  -17.4300   32.2000  -12.7400
            1    40.8800  -12.7400   40.8800  -17.4300
            1  2
  ORIGINAL  1    1   2   5   6   7   8   3   4
  REPEAT    1   31  32  33  34  35  36  37  38
///
ENTRY       D02250                      Drug
NAME        Octreotide acetate (JAN);
            Octreotide diacetate;
            Sandostatin (TN)
FORMULA     C49H66N10O10S2. (C2H4O2)2
EXACT_MASS  1138.4827
MOL_WEIGHT  1139.3433
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: H01CB02
            Chemical structure group: DG00501
            Product (DG00501): D02250<JP> D06495<US>
EFFICACY    Antineoplastic, Antisecretory (hormone), Somatostatin receptor agonist
TARGET      SSTR2 [HSA:6752] [KO:K04218]
INTERACTION  
DBLINKS     PubChem: 7849309
            LigandBox: D02250
ATOM        79
            1   C8y C    35.5609  -22.8967
            2   C8x C    34.8601  -24.1115
            3   C8x C    35.5142  -25.3262
            4   C8x C    36.9158  -25.3262
            5   C8x C    37.6634  -24.1115
            6   C8y C    36.9626  -22.8967
            7   N4x N    37.3831  -21.5885
            8   C8x C    36.2617  -20.7475
            9   C8y C    35.1404  -21.5885
            10  N1b N    27.8519  -14.5336
            11  C1y C    29.0667  -15.2344
            12  C1x C    30.2814  -14.5336
            13  S3x S    31.4962  -15.2344
            14  S3x S    32.7109  -14.5336
            15  C1x C    33.9257  -15.2344
            16  C1y C    35.1404  -14.5336
            17  N1x N    36.3552  -15.2344
            18  C5x C    29.0667  -16.6828
            19  O5x O    27.8519  -17.3836
            20  C5x C    37.5699  -14.5336
            21  C1y C    38.7847  -15.2344
            22  O5x O    37.5699  -13.1320
            23  N1x N    38.7847  -16.6828
            24  C1c C    39.9994  -14.5336
            25  O1a O    41.2142  -15.2344
            26  C1a C    39.9994  -13.1320
            27  C5x C    37.5699  -17.3836
            28  C1y C    37.5699  -18.7852
            29  O5x O    36.3552  -16.6828
            30  N1x N    36.3552  -19.4861
            31  C5x C    35.1404  -18.7852
            32  C1y C    33.9257  -19.4861
            33  O5x O    35.1404  -17.3836
            34  N1x N    32.7109  -18.7852
            35  C5x C    31.4962  -19.4861
            36  C1y C    30.2814  -18.7852
            37  C1b C    29.0200  -19.4861
            38  N1x N    30.2814  -17.3369
            39  O5x O    31.4962  -20.8877
            40  C8y C    29.0200  -20.8877
            41  C5a C    35.1404  -13.1320
            42  O5a O    36.3552  -12.4312
            43  N1b N    33.9257  -12.4312
            44  C1c C    33.9257  -11.0762
            45  C1c C    32.7109  -10.3754
            46  C1b C    35.1404  -10.3754
            47  O1a O    36.3552  -11.0295
            48  C1a C    31.4962  -11.0762
            49  O1a O    32.7109   -8.9738
            50  C5a C    26.6372  -15.2344
            51  C1c C    25.4224  -14.5336
            52  O5a O    26.6372  -16.6361
            53  N1a N    25.4224  -13.1787
            54  C1b C    24.2077  -15.2344
            55  C8x C    27.8519  -21.5418
            56  C8x C    27.8519  -22.9434
            57  C8x C    29.0200  -23.6442
            58  C8x C    30.2347  -22.9434
            59  C8x C    30.2347  -21.5885
            60  C1b C    33.9257  -20.8877
            61  C1b C    38.7847  -19.4861
            62  C1b C    39.9994  -18.7385
            63  C1b C    41.2142  -19.4393
            64  C1b C    42.4289  -18.7385
            65  N1a N    43.6437  -19.4393
            66  C8y C    22.9929  -14.5803
            67  C8x C    22.9929  -13.1787
            68  C8x C    21.7782  -12.4779
            69  C8x C    20.5634  -13.1787
            70  C8x C    20.5634  -14.5803
            71  C8x C    21.7782  -15.2812
            72  C1a C    23.2823  -24.4307
            73  C6a C    24.4952  -23.7310
            74  O6a O    24.4952  -22.3315
            75  O6a O    25.7081  -24.4307
            76  C1a C    23.2823  -24.4307
            77  C6a C    24.4952  -23.7310
            78  O6a O    24.4952  -22.3315
            79  O6a O    25.7081  -24.4307
BOND        81
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
            76   72  73 1
            77   73  74 2
            78   73  75 1
            79   76  77 1
            80   77  78 2
            81   77  79 1
BRACKET     1    21.3500  -25.0600   21.3500  -21.3500
            1    26.7400  -21.3500   26.7400  -25.0600
            1  2
  ORIGINAL  1   72  73  74  75
  REPEAT    1   76  77  78  79
///
ENTRY       D02251                      Drug
NAME        Piperacillin (USP);
            Piperacillin hydrate (JP18)
FORMULA     C23H27N5O7S. H2O
EXACT_MASS  535.1737
MOL_WEIGHT  535.5701
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA12
            Chemical structure group: DG00526
            Product (DG00526): D00466<JP>
            Product (mixture): D02505<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 66258-76-2
            PubChem: 7849310
            LigandBox: D02251
ATOM        37
            1   O0  O    36.6333  -19.2267
            2   C1y C    28.1846  -18.6323
            3   C5x C    28.1846  -20.0317
            4   N1y N    29.5840  -20.0317
            5   C1y C    29.5840  -18.6323
            6   C1y C    30.9136  -20.4515
            7   C1z C    31.7531  -19.3321
            8   S2x S    30.9136  -18.2126
            9   C1a C    32.7327  -20.3116
            10  C1a C    32.7327  -18.3524
            11  C6a C    31.4033  -21.8508
            12  O6a O    32.8026  -21.8508
            13  O6a O    30.5637  -22.9703
            14  N1b N    26.9952  -17.9327
            15  C5a C    25.8058  -18.6323
            16  O5x O    26.9952  -20.7314
            17  O5a O    25.8058  -20.0317
            18  C1c C    24.5464  -17.9327
            19  C8y C    24.5464  -16.5332
            20  C8x C    25.8058  -15.8336
            21  C8x C    25.8058  -14.4343
            22  C8x C    24.5464  -13.7345
            23  C8x C    23.3568  -14.4343
            24  C8x C    23.3568  -15.8336
            25  N1b N    23.3568  -18.6323
            26  C5a C    22.1674  -17.9327
            27  O5a O    22.1674  -16.5332
            28  N1y N    20.9223  -18.6444
            29  C5x C    19.7073  -17.9429
            30  C5x C    18.4922  -18.6444
            31  N1y N    18.4922  -20.0474
            32  C1x C    19.7073  -20.7489
            33  C1x C    20.9223  -20.0474
            34  C1b C    17.2751  -20.7500
            35  C1a C    16.0948  -20.0685
            36  O5x O    17.2940  -17.9527
            37  O5x O    19.7071  -16.5618
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    7  10 1
            11    6  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    2  14 1 #Up
            15   14  15 1
            16    3  16 2
            17   15  17 2
            18   15  18 1
            19   18  19 1 #Down
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   25  26 1
            27   18  25 1
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   28  33 1
            36   31  34 1
            37   34  35 1
            38   30  36 2
            39   29  37 2
///
ENTRY       D02252                      Drug
NAME        Amobarbital sodium (JAN/USP);
            Amytal sodium (TN)
FORMULA     C11H17N2O3. Na
EXACT_MASS  248.1137
MOL_WEIGHT  248.254
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      ATC code: N05CA02
            Chemical structure group: DG00916
            Product (DG00916): D00555<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 64-43-7
            PubChem: 7849311
            LigandBox: D02252
            NIKKAJI: J95.719D
ATOM        17
            1   C1z C    21.8287  -17.3774
            2   C5x C    21.8287  -18.7879
            3   C5x C    20.6106  -16.6723
            4   C1b C    23.3150  -17.3833
            5   C1b C    21.8171  -16.0252
            6   N1x N    20.6106  -19.4933
            7   O5x O    23.0411  -19.4933
            8   N2x N    19.3867  -17.3774
            9   O5x O    20.6106  -15.2677
            10  C1b C    24.0203  -16.3809
            11  C1a C    23.0295  -15.3141
            12  C2y C    19.3867  -18.7879
            13  C1c C    25.4540  -16.3866
            14  O1a O    18.1625  -19.4933 #-
            15  C1a C    26.1593  -17.6048
            16  C1a C    26.1593  -15.1685
            17  Z   Na   16.0533  -19.5067 #+
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    8  12 2
///
ENTRY       D02253                      Drug
NAME        Pentobarbital calcium (JP18);
            Ravona (TN)
FORMULA     (C11H17N2O3)2. Ca
EXACT_MASS  490.2104
MOL_WEIGHT  490.6066
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1125
            ATC code: N05CA01
            Chemical structure group: DG00915
            Product (DG00915): D00500<US> D02253<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     PubChem: 7849312
            LigandBox: D02253
ATOM        33
            1   C1z C    24.7724  -19.2210
            2   C5x C    24.7724  -20.6370
            3   C5x C    23.5779  -18.5394
            4   C1c C    26.1651  -19.2153
            5   C1b C    24.7607  -17.8109
            6   N1x N    23.5779  -21.3361
            7   O5x O    25.9902  -21.3361
            8   N2x N    22.3544  -19.2210
            9   O5x O    23.5779  -17.1409
            10  C1b C    26.8526  -18.0032
            11  C1a C    26.8641  -20.4272
            12  C1a C    25.9728  -17.1001
            13  C2y C    22.3544  -20.6370
            14  C1b C    28.2451  -18.0032
            15  O1a O    21.1366  -21.3361 #-
            16  C1a C    28.9444  -16.7913
            17  Z   Ca   17.9293  -21.4003 #2+
            18  C1z C    24.7724  -19.2210
            19  C5x C    24.7724  -20.6370
            20  N1x N    23.5779  -21.3361
            21  C2y C    22.3544  -20.6370
            22  N2x N    22.3544  -19.2210
            23  C5x C    23.5779  -18.5394
            24  O5x O    23.5779  -17.1409
            25  O1a O    21.1366  -21.3361 #-
            26  O5x O    25.9902  -21.3361
            27  C1c C    26.1651  -19.2153
            28  C1b C    26.8526  -18.0032
            29  C1b C    28.2451  -18.0032
            30  C1a C    28.9444  -16.7913
            31  C1a C    26.8641  -20.4272
            32  C1b C    24.7607  -17.8109
            33  C1a C    25.9728  -17.1001
BOND        32
            1    14  16 1
            2     8  13 2
            3     1   2 1
            4     1   3 1
            5     1   4 1
            6     1   5 1
            7     2   6 1
            8     2   7 2
            9     3   8 1
            10    3   9 2
            11    4  10 1
            12    4  11 1
            13    5  12 1
            14    6  13 1
            15   10  14 1
            16   13  15 1
            17   29  30 1
            18   22  21 2
            19   18  19 1
            20   18  23 1
            21   18  27 1
            22   18  32 1
            23   19  20 1
            24   19  26 2
            25   23  22 1
            26   23  24 2
            27   27  28 1
            28   27  31 1
            29   32  33 1
            30   20  21 1
            31   28  29 1
            32   21  25 1
BRACKET     1    20.3000  -22.4000   20.3000  -16.0300
            1    30.5200  -16.0300   30.5200  -22.4000
            1  2
  ORIGINAL  1    1   2   6  13   8   3   9  15   7   4  10  14  16  11   5  12
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
///
ENTRY       D02254                      Drug
NAME        Calcium lactate hydrate (JP18);
            Calcium lactate pentahydrate;
            Calcium lactate (TN)
FORMULA     (C3H5O3)2. 5H2O. Ca
EXACT_MASS  308.0632
MOL_WEIGHT  308.2944
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Therapeutic category: 3211
            ATC code: A12AA05
            Chemical structure group: DG00136
            Product (DG00136): D02254<JP>
EFFICACY    Antihypocalcemia, Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 5743-47-5
            PubChem: 7849313
            LigandBox: D02254
ATOM        18
            1   O0  O    30.7646  -17.4756
            2   C1c C    20.3593  -17.6787
            3   C6a C    21.5677  -16.9899
            4   C1a C    20.3533  -19.0858
            5   O1a O    19.1450  -16.9840
            6   O6a O    21.5618  -15.5888
            7   O6a O    22.7820  -17.6904 #-
            8   Z   Ca   25.7179  -17.5328 #2+
            9   O0  O    30.7646  -17.4756
            10  O0  O    30.7646  -17.4756
            11  O0  O    30.7646  -17.4756
            12  O0  O    30.7646  -17.4756
            13  C1c C    20.3593  -17.6787
            14  C6a C    21.5677  -16.9899
            15  O6a O    21.5618  -15.5888
            16  O6a O    22.7820  -17.6904 #-
            17  C1a C    20.3533  -19.0858
            18  O1a O    19.1450  -16.9840
BOND        10
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6    13  14 1
            7    13  17 1
            8    13  18 1
            9    14  15 2
            10   14  16 1
BRACKET     1    28.4900  -18.4800   28.4900  -16.5200
            1    31.3600  -16.5200   31.3600  -18.4800
            1  5
  ORIGINAL  1    1
  REPEAT    1    9  10  11  12
            2    17.2200  -20.1600   17.2200  -14.6300
            2    23.7300  -14.6300   23.7300  -20.1600
            2  2
  ORIGINAL  2    2   3   6   7   4   5
  REPEAT    2   13  14  15  16  17  18
///
ENTRY       D02255                      Drug
NAME        Chlortetracycline hydrochloride (JAN/USP);
            Aureomycin (TN)
FORMULA     C22H23ClN2O8. HCl
EXACT_MASS  514.091
MOL_WEIGHT  515.3406
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB21 D06AA02 J01AA03 S01AA02
            Chemical structure group: DG00007
EFFICACY    Antibacterial, Antiprotozoal, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 64-72-2
            PubChem: 7849314
            LigandBox: D02255
            NIKKAJI: J231.286G
ATOM        34
            1   C8x C    18.3490  -15.6542
            2   C8x C    18.3490  -17.0419
            3   C8y C    19.5507  -17.7357
            4   C8y C    20.7525  -17.0419
            5   C8y C    20.7525  -15.6542
            6   C8y C    19.5507  -14.9604
            7   C5x C    21.9543  -17.7357
            8   C2y C    23.1560  -17.0419
            9   C1y C    23.1560  -15.6542
            10  C1z C    21.9543  -14.9604
            11  C2y C    24.3578  -17.7357
            12  C1z C    25.5595  -17.0419
            13  C1y C    25.5595  -15.6542
            14  C1x C    24.3578  -14.9604
            15  C5x C    26.7613  -17.7357
            16  C2y C    27.9631  -17.0419
            17  C2y C    27.9631  -15.6542
            18  C1y C    26.7613  -14.9604
            19  X   Cl   19.5507  -13.5729
            20  O1a O    19.5507  -19.1232
            21  O5x O    21.9543  -19.1234
            22  O1a O    24.3578  -19.1231
            23  O5x O    26.7613  -19.1233
            24  C5a C    29.1873  -17.7490
            25  O1a O    29.1873  -14.9471
            26  N1a N    30.3840  -17.0583
            27  O5a O    29.1869  -19.1233
            28  O1a O    20.7525  -14.2665
            29  C1a C    21.9543  -13.0870
            30  N1c N    26.7613  -13.5728
            31  O1a O    25.5595  -18.4295
            32  C1a C    25.5468  -12.8715
            33  C1a C    27.9504  -12.8862
            34  X   Cl   33.0400  -15.6100
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   17  25 1
            29   24  26 1
            30   24  27 2
            31   10  28 1 #Up
            32   10  29 1 #Down
            33   18  30 1 #Down
            34   12  31 1 #Down
            35   30  32 1
            36   30  33 1
///
ENTRY       D02256                      Drug
NAME        Calcium chloride (USP);
            Calcium chloride hydrate (JP18);
            Calcium chloride dihydrate;
            Conclyte-Ca (TN)
FORMULA     CaCl2. 2H2O
EXACT_MASS  145.9214
MOL_WEIGHT  147.0146
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Therapeutic category: 3215
            ATC code: A12AA07 B05XA07 G04BA03
            Chemical structure group: DG00137
            Product (DG00137): D02256<JP/US>
            Product (mixture): D04109<JP> D04114<JP> D04424<JP> D05329<JP/US> D08812<JP> D08814<JP>
EFFICACY    Antihypocalcemia, Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 10035-04-8
            PubChem: 7849315
            ChEBI: 86158
            NIKKAJI: J2.635.496J
ATOM        5
            1   Z   Ca   13.5407  -14.3856
            2   X   Cl   12.0007  -14.4498
            3   X   Cl   15.3607  -14.3856
            4   O0  O    19.1865  -14.2095
            5   O0  O    19.1865  -14.2095
BOND        2
            1     1   2 1
            2     1   3 1
BRACKET     1    17.5000  -15.3300   17.5000  -13.3000
            1    19.9500  -13.3000   19.9500  -15.3300
            1  2
  ORIGINAL  1    4
  REPEAT    1    5
///
ENTRY       D02257                      Drug
NAME        Calcium acetate (JAN);
            Calcium acetate monohydrate
FORMULA     (C2H3O2)2. Ca. H2O
EXACT_MASS  175.9998
MOL_WEIGHT  176.1813
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Chemical structure group: DG01299
            Product (DG01299): D00931<US>
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 5743-26-0
            PubChem: 7849316
            ChEBI: 59199
            LigandBox: D02257
            NIKKAJI: J311.368J
ATOM        10
            1   C6a C    24.1403  -15.4950
            2   C1a C    22.9306  -16.1986
            3   O6a O    24.1344  -14.0935
            4   O6a O    25.3496  -16.1986 #-
            5   Z   Ca   28.3631  -15.2867 #2+
            6   O0  O    32.7600  -15.2600
            7   C6a C    24.1403  -15.4950
            8   C1a C    22.9306  -16.1986
            9   O6a O    24.1344  -14.0935
            10  O6a O    25.3496  -16.1986 #-
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     7   8 1
            5     7   9 2
            6     7  10 1
BRACKET     1    20.8600  -17.0100   20.8600  -13.2300
            1    26.1800  -13.2300   26.1800  -17.0100
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1    7   8   9  10
///
ENTRY       D02258                      Drug
NAME        Atorvastatin calcium (USP);
            Atorvastatin calcium hydrate (JP18);
            Atorvastatin calcium trihydrate;
            Lipitor (TN)
FORMULA     (C33H34FN2O5)2. 3H2O. Ca
EXACT_MASS  1208.4846
MOL_WEIGHT  1209.3876
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AA05
            Chemical structure group: DG00355
            Product (DG00355): D02258<JP/US> D11095<US>
            Product (mixture): D08488<JP/US> D10385<JP>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Hyperlipidemia [DS:H01635]
            Hypercholesterolemia [DS:H00155]
            Myocardial infarction [DS:H01730]
            Angina [DS:H01632]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION  
DBLINKS     CAS: 344423-98-9
            PubChem: 7849317
            ChEBI: 2911
            LigandBox: D02258
            NIKKAJI: J1.648.241B
ATOM        86
            1   C8y C    22.6759  -21.0892
            2   C8y C    24.0739  -21.0892
            3   C8y C    24.4932  -19.7378
            4   N4y N    23.3749  -18.9456
            5   C8y C    22.2100  -19.7378
            6   C8y C    21.8371  -22.2075
            7   C1c C    25.7980  -19.3184
            8   C8y C    20.9052  -19.3184
            9   C1b C    23.3749  -17.5477
            10  C1b C    24.5865  -16.8487
            11  C1c C    24.5865  -15.4508
            12  O1a O    25.7980  -14.7519
            13  C1b C    23.3749  -14.7519
            14  C1c C    23.3749  -13.3539
            15  C1b C    24.5865  -12.6550
            16  O1a O    22.1634  -12.6550
            17  C6a C    25.9844  -12.6550
            18  O6a O    26.6834  -13.8666 #-
            19  O6a O    26.6834  -11.4435
            20  C8x C    20.6256  -17.9205
            21  C8x C    19.2743  -17.5011
            22  C8y C    18.2492  -18.4331
            23  C8x C    18.5288  -19.8310
            24  C8x C    19.8800  -20.2504
            25  C1a C    26.8697  -20.2504
            26  C1a C    26.1241  -17.9205
            27  X   F    16.8979  -18.0137
            28  C5a C    24.8881  -22.1939
            29  N1b N    26.2874  -22.1939
            30  O5a O    24.2674  -23.4227
            31  C8y C    26.9855  -23.4031
            32  C8x C    26.3066  -24.5794
            33  C8x C    27.0062  -25.7913
            34  C8x C    28.4055  -25.7912
            35  C8x C    29.0846  -24.6148
            36  C8x C    28.3848  -23.4030
            37  C8x C    20.4310  -22.1443
            38  C8x C    19.6783  -23.3240
            39  C8x C    20.3236  -24.6356
            40  C8x C    21.7318  -24.6282
            41  C8x C    22.4845  -23.4486
            42  Z   Ca   31.9955  -16.4087 #2+
            43  O0  O    33.3743  -18.9605
            44  C8y C    22.6759  -21.0892
            45  C8y C    24.0739  -21.0892
            46  C8y C    24.4932  -19.7378
            47  N4y N    23.3749  -18.9456
            48  C8y C    22.2100  -19.7378
            49  C8y C    20.9052  -19.3184
            50  C8x C    20.6256  -17.9205
            51  C8x C    19.2743  -17.5011
            52  C8y C    18.2492  -18.4331
            53  C8x C    18.5288  -19.8310
            54  C8x C    19.8800  -20.2504
            55  X   F    16.8979  -18.0137
            56  C1b C    23.3749  -17.5477
            57  C1b C    24.5865  -16.8487
            58  C1c C    24.5865  -15.4508
            59  O1a O    25.7980  -14.7519
            60  C1b C    23.3749  -14.7519
            61  C1c C    23.3749  -13.3539
            62  C1b C    24.5865  -12.6550
            63  C6a C    25.9844  -12.6550
            64  O6a O    26.6834  -13.8666 #-
            65  O6a O    26.6834  -11.4435
            66  O1a O    22.1634  -12.6550
            67  C1c C    25.7980  -19.3184
            68  C1a C    26.8697  -20.2504
            69  C1a C    26.1241  -17.9205
            70  C5a C    24.8881  -22.1939
            71  N1b N    26.2874  -22.1939
            72  C8y C    26.9855  -23.4031
            73  C8x C    26.3066  -24.5794
            74  C8x C    27.0062  -25.7913
            75  C8x C    28.4055  -25.7912
            76  C8x C    29.0846  -24.6148
            77  C8x C    28.3848  -23.4030
            78  O5a O    24.2674  -23.4227
            79  C8y C    21.8371  -22.2075
            80  C8x C    20.4310  -22.1443
            81  C8x C    19.6783  -23.3240
            82  C8x C    20.3236  -24.6356
            83  C8x C    21.7318  -24.6282
            84  C8x C    22.4845  -23.4486
            85  O0  O    33.3743  -18.9605
            86  O0  O    33.3743  -18.9605
BOND        88
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   11  10 1 #Down
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   17  19 2
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
            26    7  25 1
            27    7  26 1
            28   22  27 1
            29    2  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39    6  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44    6  41 1
            45   44  45 1
            46   45  46 2
            47   46  47 1
            48   47  48 1
            49   44  48 2
            50   44  79 1
            51   46  67 1
            52   48  49 1
            53   47  56 1
            54   56  57 1
            55   58  57 1 #Down
            56   58  59 1
            57   58  60 1
            58   60  61 1
            59   61  62 1
            60   61  66 1 #Up
            61   62  63 1
            62   63  64 1
            63   63  65 2
            64   49  50 2
            65   50  51 1
            66   51  52 2
            67   52  53 1
            68   53  54 2
            69   49  54 1
            70   67  68 1
            71   67  69 1
            72   52  55 1
            73   45  70 1
            74   70  71 1
            75   70  78 2
            76   71  72 1
            77   72  73 2
            78   73  74 1
            79   74  75 2
            80   75  76 1
            81   76  77 2
            82   72  77 1
            83   79  80 2
            84   80  81 1
            85   81  82 2
            86   82  83 1
            87   83  84 2
            88   79  84 1
BRACKET     1    16.2400  -26.0400   16.2400  -10.7100
            1    29.2600  -10.7100   29.2600  -26.0400
            1  2
  ORIGINAL  1    1   2   3   4   5   8  20  21  22  23  24  27   9  10  11  12
            1   13  14  15  17  18  19  16   7  25  26  28  29  31  32  33  34
            1   35  36  30   6  37  38  39  40  41
  REPEAT    1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
            1   76  77  78  79  80  81  82  83  84
            2    31.0800  -19.9500   31.0800  -17.9200
            2    34.0900  -17.9200   34.0900  -19.9500
            2  3
  ORIGINAL  2   43
  REPEAT    2   85  86
///
ENTRY       D02259                      Drug
NAME        Sodium iodide I 131 (JP18/USP);
            Iodotope (TN);
            Hicon (TN)
FORMULA     NaI
EXACT_MASS  153.8959
MOL_WEIGHT  149.8942
REMARK      Therapeutic category: 4300
            ATC code: V09FX03 V10XA01
            Product: D02259<JP/US>
EFFICACY    Antineoplastic, Diagnostic aid, Radioactive agent
  DISEASE   Hyperthyroidism [DS:H01645]
            Thyroid carcinoma [DS:H00032]
DBLINKS     CAS: 7790-26-3
            PubChem: 7849318
            NIKKAJI: J1.576.106G
ATOM        2
            1   X   I    26.2874  -18.1286
            2   Z   Na   27.6874  -18.1286
BOND        1
            1     1   2 1
///
ENTRY       D02260                      Drug
NAME        Paroxetine hydrochloride hemihydrate (USP);
            Paroxetine hydrochloride hydrate (JP18);
            Paxil (TN)
FORMULA     (C19H20FNO3. HCl)2. H2O
EXACT_MASS  748.2494
MOL_WEIGHT  749.668
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 1179
            ATC code: N06AB05
            Chemical structure group: DG00944
            Product (DG00944): D02260<JP/US> D05374<US> D05375<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Panic disorder [DS:H01664]
            Social anxiety disorder [DS:H01670]
COMMENT     Fluoxetine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     PubChem: 7849319
            LigandBox: D02260
ATOM        51
            1   O0  O    41.1566  -17.6442
            2   C1y C    33.8100  -18.5500
            3   C1y C    32.5500  -19.2500
            4   C8y C    33.8100  -17.1500
            5   C1x C    35.0000  -19.2500
            6   C1b C    31.3600  -18.5500
            7   C1x C    32.5500  -20.6500
            8   C8x C    35.0000  -16.4500
            9   C8x C    32.5500  -16.4500
            10  C1x C    35.0000  -20.6500
            11  O2a O    30.1700  -19.2500
            12  N1x N    33.8100  -21.3500
            13  C8x C    35.0000  -15.0500
            14  C8x C    32.5500  -15.0500
            15  C8y C    28.9100  -18.5500
            16  C8y C    33.8100  -14.3500
            17  C8x C    28.9100  -17.1500
            18  C8x C    27.7200  -19.2500
            19  X   F    33.8100  -12.9500
            20  C8y C    27.7200  -16.4500
            21  C8x C    26.5300  -18.5500
            22  C8y C    26.5300  -17.1500
            23  O2x O    27.4400  -15.1200
            24  O2x O    25.4800  -16.2400
            25  C1x C    26.0400  -14.9100
            26  X   Cl   37.7300  -17.5700
            27  C1y C    33.8100  -18.5500
            28  C1y C    32.5500  -19.2500
            29  C1b C    31.3600  -18.5500
            30  O2a O    30.1700  -19.2500
            31  C8y C    28.9100  -18.5500
            32  C8x C    28.9100  -17.1500
            33  C8y C    27.7200  -16.4500
            34  C8y C    26.5300  -17.1500
            35  C8x C    26.5300  -18.5500
            36  C8x C    27.7200  -19.2500
            37  O2x O    25.4800  -16.2400
            38  C1x C    26.0400  -14.9100
            39  O2x O    27.4400  -15.1200
            40  C1x C    32.5500  -20.6500
            41  N1x N    33.8100  -21.3500
            42  C1x C    35.0000  -20.6500
            43  C1x C    35.0000  -19.2500
            44  C8y C    33.8100  -17.1500
            45  C8x C    35.0000  -16.4500
            46  C8x C    35.0000  -15.0500
            47  C8y C    33.8100  -14.3500
            48  C8x C    32.5500  -15.0500
            49  C8x C    32.5500  -16.4500
            50  X   F    33.8100  -12.9500
            51  X   Cl   37.7300  -17.5700
BOND        54
            1    14  16 1
            2    21  22 1
            3    24  25 1
            4     2   3 1
            5     2   4 1 #Down
            6     2   5 1
            7     3   6 1 #Up
            8     3   7 1
            9     4   8 2
            10    4   9 1
            11    5  10 1
            12    6  11 1
            13    7  12 1
            14    8  13 1
            15    9  14 2
            16   11  15 1
            17   13  16 2
            18   15  17 2
            19   15  18 1
            20   16  19 1
            21   17  20 1
            22   18  21 2
            23   20  22 2
            24   20  23 1
            25   22  24 1
            26   23  25 1
            27   10  12 1
            28   48  47 1
            29   35  34 1
            30   37  38 1
            31   27  28 1
            32   27  44 1 #Down
            33   27  43 1
            34   28  29 1 #Up
            35   28  40 1
            36   44  45 2
            37   44  49 1
            38   43  42 1
            39   29  30 1
            40   40  41 1
            41   45  46 1
            42   49  48 2
            43   30  31 1
            44   46  47 2
            45   31  32 2
            46   31  36 1
            47   47  50 1
            48   32  33 1
            49   36  35 2
            50   33  34 2
            51   33  39 1
            52   34  37 1
            53   39  38 1
            54   42  41 1
BRACKET     1    25.0600  -22.8200   25.0600  -12.2500
            1    38.5000  -12.2500   38.5000  -22.8200
            1  2
  ORIGINAL  1    2   3   6  11  15  17  20  22  21  18  24  25  23   7  12  10
            1    5   4   8  13  16  14   9  19  26
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47  48  49  50  51
///
ENTRY       D02261                      Drug
NAME        Quinine hydrochloride hydrate (JP18);
            Quinine hydrochloride dihydrate;
            Quinine hydrochloride (TN)
FORMULA     C20H24N2O2. 2H2O. HCl
EXACT_MASS  396.1816
MOL_WEIGHT  396.9083
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: P01BC01
            Chemical structure group: DG01019
            Product (DG01019): D02262<US>
            Product (mixture): D08810<JP>
EFFICACY    Antimalarial
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 6119-47-7
            PubChem: 7849320
            LigandBox: D02261
            NIKKAJI: J237.482J
ATOM        27
            1   C8y C    19.9637  -25.8951
            2   C8y C    21.1810  -25.1986
            3   C8y C    19.9577  -27.2941
            4   C8x C    18.7580  -25.1927
            5   C1c C    21.1869  -23.7996
            6   C8x C    22.3926  -25.9011
            7   C8x C    18.7580  -27.9963
            8   N5x N    21.1693  -27.9963
            9   C8y C    17.5405  -25.8951
            10  C1y C    22.4043  -23.1032
            11  O1a O    19.9754  -23.0915
            12  C8x C    22.3868  -27.3056
            13  C8x C    17.5405  -27.2941
            14  O2a O    16.3289  -25.1927
            15  N1y N    23.8384  -22.2311
            16  C1x C    21.6727  -22.0671
            17  C1a C    16.3289  -23.7939
            18  C1x C    23.8384  -20.9961
            19  C1x C    25.3367  -23.0329
            20  C1y C    23.0832  -21.2302
            21  C1y C    23.0892  -20.2411
            22  C1x C    24.6402  -21.9268
            23  C2b C    22.5623  -18.9418
            24  C2a C    23.4227  -17.8354
            25  X   Cl   27.2768  -27.4868
            26  O0  O    27.4634  -25.1767
            27  O0  O    27.4634  -25.1767
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
BRACKET     1    25.2700  -25.9000   25.2700  -24.5000
            1    28.3500  -24.5000   28.3500  -25.9000
            1  2
  ORIGINAL  1   27
  REPEAT    1   28
///
ENTRY       D02262                      Drug
NAME        Quinine sulfate (USP);
            Quinine sulfate hydrate (JP18);
            Quinine hydrogen sulfate;
            Coco-quinine (TN)
FORMULA     (C20H24N2O2)2. H2SO4. 2H2O
EXACT_MASS  782.3561
MOL_WEIGHT  782.9426
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: P01BC01
            Chemical structure group: DG01019
            Product (DG01019): D02262<US>
EFFICACY    Antimalarial
  DISEASE   Malaria [DS:H00361]
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 6119-70-6
            PubChem: 7849321
            ChEBI: 52251
            LigandBox: D02262
ATOM        55
            1   S4a S    28.4620  -21.2500
            2   O1d O    28.4620  -19.8500
            3   O1d O    28.4620  -22.6500
            4   O1d O    27.0619  -21.2500
            5   O1d O    29.8619  -21.2500
            6   O0  O    29.3300  -25.8300
            7   C8y C    19.1100  -26.0400
            8   C8y C    20.3700  -25.3400
            9   C8y C    19.1100  -27.4400
            10  C8x C    17.9200  -25.3400
            11  C1c C    20.3700  -23.9400
            12  C8x C    21.5600  -26.0400
            13  C8x C    17.9200  -28.1400
            14  N5x N    20.3000  -28.1400
            15  C8y C    16.7300  -26.0400
            16  C1y C    21.5600  -23.2400
            17  O1a O    19.1100  -23.2400
            18  C8x C    21.5600  -27.4400
            19  C8x C    16.7300  -27.4400
            20  O2a O    15.4700  -25.3400
            21  N1y N    23.0300  -22.3300
            22  C1x C    20.8600  -22.1900
            23  C1a C    15.4700  -23.9400
            24  C1x C    23.0300  -21.1400
            25  C1x C    24.5000  -23.1700
            26  C1y C    22.2600  -21.3500
            27  C1y C    22.2600  -20.3700
            28  C1x C    23.8000  -22.0500
            29  C2b C    21.7000  -19.0400
            30  C2a C    22.6100  -17.9200
            31  O0  O    29.3300  -25.8300
            32  C8y C    19.1100  -26.0400
            33  C8y C    20.3700  -25.3400
            34  C1c C    20.3700  -23.9400
            35  C1y C    21.5600  -23.2400
            36  N1y N    23.0300  -22.3300
            37  C1x C    23.0300  -21.1400
            38  C1y C    22.2600  -20.3700
            39  C2b C    21.7000  -19.0400
            40  C2a C    22.6100  -17.9200
            41  C1y C    22.2600  -21.3500
            42  C1x C    20.8600  -22.1900
            43  C1x C    23.8000  -22.0500
            44  C1x C    24.5000  -23.1700
            45  O1a O    19.1100  -23.2400
            46  C8x C    21.5600  -26.0400
            47  C8x C    21.5600  -27.4400
            48  N5x N    20.3000  -28.1400
            49  C8y C    19.1100  -27.4400
            50  C8x C    17.9200  -28.1400
            51  C8x C    16.7300  -27.4400
            52  C8y C    16.7300  -26.0400
            53  C8x C    17.9200  -25.3400
            54  O2a O    15.4700  -25.3400
            55  C1a C    15.4700  -23.9400
BOND        58
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9     8  12 2
            10    9  13 2
            11    9  14 1
            12   10  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   12  18 1
            16   13  19 1
            17   15  20 1
            18   16  21 1
            19   16  22 1
            20   20  23 1
            21   21  24 1
            22   21  25 1
            23   22  26 1
            24   24  27 1
            25   25  28 1
            26   27  29 1 #Up
            27   29  30 2
            28   14  18 2
            29   15  19 2
            30   26  27 1
            31   26  28 1
            32   32  33 1
            33   32  49 1
            34   32  53 2
            35   33  34 1
            36   33  46 2
            37   49  50 2
            38   49  48 1
            39   53  52 1
            40   34  35 1
            41   34  45 1 #Up
            42   46  47 1
            43   50  51 1
            44   52  54 1
            45   35  36 1
            46   35  42 1
            47   54  55 1
            48   36  37 1
            49   36  44 1
            50   42  41 1
            51   37  38 1
            52   44  43 1
            53   38  39 1 #Up
            54   39  40 2
            55   48  47 2
            56   52  51 2
            57   41  38 1
            58   41  43 1
BRACKET     1    26.8800  -26.8100   26.8800  -24.9200
            1    30.1000  -24.9200   30.1000  -26.8100
            1  2
  ORIGINAL  1    6
  REPEAT    1   32
            2    14.9800  -28.3500   14.9800  -17.5000
            2    24.6400  -17.5000   24.6400  -28.3500
            2  2
  ORIGINAL  2    7   8  11  16  21  24  27  29  30  26  22  28  25  31  17  12
            2   18  14   9  13  19  15  10  20  23
  REPEAT    2   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            2   49  50  51  52  53  54  55  56  57
///
ENTRY       D02263            Mixture   Drug
NAME        Codein phosphate and guaifenesin;
            Brontex (TN);
            Tussi-organidin NR (TN)
COMPONENT   Codeine phosphate [DR:D02101], Guaifenesin [DR:D00337]
REMARK      ATC code: R05FA02
EFFICACY    Expectorant
COMMENT     Mixture of Codeine phosphate [DR:D02101] and Guaifenesin [DR:D00337]
DBLINKS     PubChem: 7849322
///
ENTRY       D02264                      Drug
NAME        Dipotassium glycyrrhizinate (JAN);
            Glycyrrhizinate dipotassium;
            Neubormitin (TN)
FORMULA     C42H60O16. 2K
EXACT_MASS  898.3156
MOL_WEIGHT  899.1128
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      Same as: C14049
            Therapeutic category: 1319
            Chemical structure group: DG03217
            Product (DG03217): D02264<JP>
EFFICACY    Anti-inflammatory (ophthalmic)
TARGET      HSD11B1 [HSA:3290] [KO:K15680]
INTERACTION  
DBLINKS     CAS: 68797-35-3
            PubChem: 7849323
            ChEBI: 79402
            LigandBox: D02264
            NIKKAJI: J575.578F
ATOM        60
            1   C1x C    29.4700  -17.3600
            2   C1y C    29.4700  -18.7600
            3   C1z C    30.6600  -19.4600
            4   C1y C    31.9200  -18.7600
            5   C1z C    31.9200  -17.3600
            6   C1x C    30.6600  -16.6600
            7   C1x C    33.1100  -19.4600
            8   C1x C    34.3000  -18.7600
            9   C1z C    34.3000  -17.3600
            10  C1y C    33.1100  -16.6600
            11  C1z C    35.5600  -16.6600
            12  C2y C    35.5600  -15.2600
            13  C2x C    34.3000  -14.5600
            14  C5x C    33.1100  -15.2600
            15  C1x C    36.7500  -17.3600
            16  C1x C    37.9400  -16.6600
            17  C1z C    37.9400  -15.2600
            18  C1y C    36.7500  -14.5600
            19  C1x C    39.2000  -14.5600
            20  C1x C    39.2000  -13.1600
            21  C1z C    37.9400  -12.4600
            22  C1x C    36.7500  -13.1600
            23  O2a O    28.2800  -16.6600
            24  C1y C    27.0200  -17.3600
            25  C1y C    27.0200  -18.7600
            26  O2a O    28.2800  -19.4600
            27  C1y C    25.8300  -16.6600
            28  C1y C    24.6400  -17.3600
            29  C1y C    24.6400  -18.7600
            30  O2x O    25.8300  -19.4600
            31  C6a C    39.2000  -11.7600
            32  O6a O    39.2000  -10.3600
            33  C1a C    36.7500  -11.7600
            34  O6a O    40.3900  -12.4600
            35  C1a C    39.2000  -15.9600
            36  C1a C    35.5600  -18.0600
            37  C1a C    31.9200  -15.9600
            38  C1a C    36.1900  -15.8900
            39  O5x O    31.9200  -14.5600
            40  C6a C    23.4500  -19.4600
            41  O1a O    25.8300  -15.2600
            42  O1a O    23.4500  -16.6600
            43  C1y C    28.2800  -14.2800
            44  O2x O    29.4700  -13.5800
            45  C1y C    29.4700  -12.1800
            46  C1y C    28.2800  -11.4800
            47  C1y C    27.0200  -12.1800
            48  C1y C    27.0200  -13.5800
            49  O1a O    25.8300  -11.4800
            50  C6a C    30.6600  -11.4800
            51  O1a O    28.2800  -10.0800
            52  O1a O    25.8300  -14.2800
            53  O6a O    22.2600  -18.7600 #-
            54  O6a O    23.4500  -20.8600
            55  O6a O    31.8500  -12.1800 #-
            56  O6a O    30.6600  -10.0800
            57  C1a C    30.6600  -21.1400
            58  C1a C    29.4700  -20.4400
            59  Z   K    33.4600  -12.2500 #+
            60  Z   K    20.6500  -18.7600 #+
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Up
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1
///
ENTRY       D02265                      Drug
NAME        Protoporphyrin disodium (JAN);
            Prolmon (TN)
FORMULA     C34H32N4O4. 2Na
EXACT_MASS  606.2219
MOL_WEIGHT  606.6218
EFFICACY    Liver function improving agent
INTERACTION  
DBLINKS     CAS: 50865-01-5
            PubChem: 7849324
            LigandBox: D02265
            NIKKAJI: J83.641I
ATOM        44
            1   C8y C    27.3321  -20.0855
            2   C8x C    26.0612  -20.6347
            3   N4x N    27.4334  -18.6957
            4   C8y C    28.6916  -20.6050
            5   C8y C    24.7613  -20.1100
            6   C8y C    28.7742  -18.3811
            7   C8y C    29.5145  -19.5493
            8   C8y C    23.5269  -20.7295
            9   N5x N    24.5399  -18.7320
            10  C8x C    29.2757  -17.1335
            11  N4x N    24.4384  -15.7498
            12  C8y C    22.5357  -19.8109
            13  C8y C    23.1805  -18.5116
            14  C8y C    28.7626  -15.8873
            15  C8y C    24.6110  -14.3717
            16  C8y C    23.0604  -15.9947
            17  C8x C    22.6257  -17.2830
            18  C8y C    29.3886  -14.6283
            19  N5x N    27.3904  -15.6716
            20  C8y C    23.3660  -13.7818
            21  C8x C    25.8702  -13.6990
            22  C8y C    22.4053  -14.7774
            23  C8y C    28.3988  -13.6676
            24  C8y C    27.1712  -14.3124
            25  C2b C    23.3472  -12.3736
            26  C1a C    21.0098  -14.7774
            27  C1a C    28.3871  -12.2662
            28  C2a C    24.5593  -11.6663
            29  C1b C    28.7247  -22.0836
            30  C1b C    29.9166  -22.8478
            31  C6a C    29.8872  -24.3181
            32  O6a O    31.1493  -25.0823
            33  O6a O    28.5957  -25.0315 #-
            34  C1b C    23.5349  -22.0386
            35  C1b C    22.1769  -22.7470
            36  C6a C    22.1849  -24.1261
            37  O6a O    20.9668  -24.7647 #-
            38  O6a O    23.3481  -24.8668
            39  C1a C    21.0593  -19.8069
            40  C1a C    30.8578  -19.5424
            41  C2b C    30.7886  -14.6283
            42  C2a C    31.4921  -15.8470
            43  Z   Na   18.9233  -24.7800 #+
            44  Z   Na   26.6233  -25.1300 #+
BOND        46
            1    11  15 1
            2    11  16 1
            3    13  17 2
            4    14  18 1
            5    14  19 2
            6    15  20 2
            7    15  21 1
            8    16  22 2
            9    18  23 2
            10   19  24 1
            11   20  25 1
            12   22  26 1
            13   23  27 1
            14    6   7 1
            15   12  13 1
            16   16  17 1
            17   20  22 1
            18   21  24 2
            19   23  24 1
            20   25  28 2
            21    1   2 2
            22    4  29 1
            23    1   3 1
            24   29  30 1
            25    1   4 1
            26   30  31 1
            27    2   5 1
            28   31  32 2
            29    3   6 1
            30   31  33 1
            31    4   7 2
            32    8  34 1
            33    5   8 1
            34   34  35 1
            35    5   9 2
            36   35  36 1
            37    6  10 2
            38   36  37 1
            39    8  12 2
            40   36  38 2
            41    9  13 1
            42   12  39 1
            43   10  14 1
            44    7  40 1
            45   18  41 1
            46   41  42 2
///
ENTRY       D02266                      Drug
NAME        Cetraxate hydrochloride (JP18/USAN);
            Neuer (TN)
FORMULA     C17H23NO4. HCl
EXACT_MASS  341.1394
MOL_WEIGHT  341.8298
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Chemical structure group: DG01870
            Product (DG01870): D02266<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 27724-96-5
            PubChem: 7849325
            LigandBox: D02266
            NIKKAJI: J363.296B
ATOM        23
            1   C1y C    24.1239  -17.0538
            2   C1x C    24.1239  -18.4549
            3   C1x C    22.9076  -19.1555
            4   C1y C    21.6984  -18.4549
            5   C1x C    21.6984  -17.0538
            6   C1x C    22.9076  -16.3532
            7   C1b C    20.4844  -19.1545
            8   N1a N    19.2716  -18.4530
            9   C7a C    25.3370  -16.3525
            10  O7a O    26.5506  -17.0524
            11  O6a O    25.3362  -14.9515
            12  C8y C    27.7638  -16.3513
            13  C8x C    28.9711  -17.0509
            14  C8x C    30.1842  -16.3496
            15  C8y C    30.1835  -14.9486
            16  C8x C    28.9698  -14.2487
            17  C8x C    27.7567  -14.9498
            18  C1b C    31.3914  -14.2445
            19  C1b C    32.6014  -14.9379
            20  C6a C    33.8115  -14.2373
            21  O6a O    35.0215  -14.9309
            22  O6a O    33.8085  -12.8100
            23  X   Cl   32.4329  -18.6898
BOND        23
            1     9  11 2
            2     5   6 1
            3    10  12 1
            4     6   1 1
            5     4   7 1 #Down
            6     1   2 1
            7     7   8 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  17 2
            13   17  12 1
            14    2   3 1
            15   15  18 1
            16    1   9 1 #Up
            17   18  19 1
            18    3   4 1
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22    4   5 1
            23   20  22 2
///
ENTRY       D02267                      Drug
NAME        Foscarnet sodium hydrate (JAN);
            Trisodium phosphonoformate hexahydrate;
            Foscavir (TN)
FORMULA     CO5P. 6H2O. 3Na
EXACT_MASS  299.981
MOL_WEIGHT  300.0424
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      Therapeutic category: 6250
            ATC code: J05AD01
            Chemical structure group: DG00651
            Product (DG00651): D02267<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Phosphonic acid derivative
TARGET      HCMV DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 34156-56-4
            PubChem: 7849326
            ChEBI: 60269
            LigandBox: D02267
            NIKKAJI: J2.215.056A
ATOM        16
            1   O0  O    35.4900  -21.2800
            2   Z   Na   26.7400  -23.1000 #+
            3   Z   Na   31.0100  -21.8400 #+
            4   Z   Na   24.1500  -20.5800 #+
            5   P1b P    27.3700  -20.5800
            6   C6a C    28.7700  -20.5800
            7   O1c O    27.3700  -21.9800 #-
            8   O1c O    25.9700  -20.5800 #-
            9   O1c O    27.3700  -19.1800
            10  O6a O    29.4700  -21.8400 #-
            11  O6a O    29.4700  -19.3900
            12  O0  O    35.4900  -21.2800
            13  O0  O    35.4900  -21.2800
            14  O0  O    35.4900  -21.2800
            15  O0  O    35.4900  -21.2800
            16  O0  O    35.4900  -21.2800
BOND        6
            1     5   7 1
            2     5   8 1
            3     5   9 2
            4     6  10 1
            5     5   6 1
            6     6  11 2
BRACKET     1    33.4600  -22.1200   33.4600  -20.4400
            1    35.9800  -20.4400   35.9800  -22.1200
            1  6
  ORIGINAL  1    1
  REPEAT    1   12  13  14  15  16
///
ENTRY       D02268                      Drug
NAME        Ergoloid mesylates (USP);
            Dihydroergotoxine mesilate (JP18);
            Circanol (TN);
            Hydergine (TN);
            Inorter (TN)
FORMULA     C28H34N5O5R. CH4SO3
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C14055
            ATC code: C04AE01
            Chemical structure group: DG01977
EFFICACY    Nootropic, Vasodilator, alpha-Adrenergic receptor antagonist
COMMENT     Dihydroergocornine (R = -CH(CH3)2) [CPD:C14053]
            Dihydroergocristine (R = -CH2C6H5) [CPD:C13168]
            Dihydro-alpha-ergocryptine (R = -CH2CH(CH3)2) [CPD:C13167]
            Dihydro-beta-ergocryptine (R = -CH(CH3)CH2CH3) [CPD:C14054]
            ergot alkaloid derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 8067-24-1
            PubChem: 7849327
            ChEBI: 34706
            NIKKAJI: J323.057K
ATOM        44
            1   C1z C    21.0670  -14.5003
            2   N1y N    21.0670  -15.8037
            3   C1y C    22.1842  -13.8021
            4   O2x O    19.9033  -13.8021
            5   O1a O    21.0205  -12.6603
            6   C1y C    22.1842  -16.4553
            7   C5x C    18.7395  -15.8037
            8   N1y N    23.3479  -14.5003
            9   C1x C    22.1842  -12.4986
            10  C1z C    18.7395  -14.5003
            11  C5x C    23.3479  -15.7571
            12  O5x O    17.8551  -16.6882
            13  C1x C    24.4186  -13.8486
            14  C1x C    24.4186  -12.4986
            15  N1b N    17.1102  -13.7555
            16  C1c C    18.7395  -12.0072
            17  O5x O    24.4186  -16.4553
            18  C5a C    15.6206  -14.4537
            19  C1y C    15.6206  -15.8037
            20  O5a O    14.4569  -13.8021
            21  C1x C    14.4569  -16.4553
            22  C1x C    16.7379  -16.4553
            23  C1y C    14.4569  -17.7588
            24  N1y N    16.7379  -17.7588
            25  C8y C    13.3397  -18.3640
            26  C1y C    15.6206  -18.4105
            27  C1a C    17.9016  -18.4105
            28  C8y C    13.3397  -19.7139
            29  C8x C    12.2225  -17.7588
            30  C1x C    15.6206  -19.7139
            31  C8y C    14.4569  -20.3656
            32  C8y C    12.2225  -20.3656
            33  C8x C    11.1053  -18.3640
            34  C8x C    14.4569  -21.6690
            35  N4x N    12.2225  -21.6690
            36  C8x C    11.1053  -19.7139
            37  C1a C    19.9498  -11.3090
            38  C1a C    17.5757  -11.3090
            39  R   R    22.1927  -17.8508
            40  S4a S    31.0356  -16.5909
            41  C1a C    29.6355  -16.5909
            42  O1d O    32.4357  -16.5909
            43  O1d O    31.0356  -15.1909
            44  O1d O    31.0356  -17.9910
BOND        49
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   40  41 1
            47   40  42 1
            48   40  43 2
            49   40  44 2
///
ENTRY       D02269                      Drug
NAME        Kitasamycin (JP18/USAN);
            Leucomycin (TN)
FORMULA     C35H57NO13(R1)(R2)
SOURCE      Streptomyces kitasatoensis [TAX:97405]
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Same as: C14064
            Chemical structure group: DG01203
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     R1,R2: See Kitasamycin [CPD:C14064]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1392-21-8
            PubChem: 7849328
            ChEBI: 31753
            NIKKAJI: J870B
ATOM        51
            1   C1y C    22.8714  -20.8617
            2   C1y C    23.9443  -21.5148
            3   O2a O    21.7518  -21.5148
            4   C1y C    22.8714  -19.6021
            5   C1y C    25.0639  -20.8617
            6   N1c N    23.9443  -22.7743
            7   C1y C    20.6789  -22.1679
            8   O2x O    23.9443  -18.9957
            9   C1y C    25.0639  -19.6021
            10  O1a O    26.1369  -21.5148
            11  C1a C    25.0173  -23.4274
            12  C1a C    22.8714  -23.4274
            13  C1x C    20.6789  -23.3807
            14  O2x O    19.5593  -21.5148
            15  O2a O    27.2565  -17.0364
            16  C1z C    19.5593  -24.0338
            17  C1y C    18.4863  -22.1679
            18  C1y C    23.8977  -13.4443
            19  C1y C    18.4863  -23.3807
            20  C1a C    18.7196  -25.2467
            21  O1a O    20.4456  -25.3867
            22  C1a C    17.4134  -21.5148
            23  C1y C    23.8977  -12.1381
            24  C1y C    22.7781  -14.0974
            25  O2a O    17.4134  -24.0338
            26  C1x C    22.7315  -11.5316
            27  C1b C    24.9706  -11.5316
            28  C1y C    22.7781  -15.4502
            29  O2a O    21.6119  -13.4909
            30  C1y C    22.7315  -10.2254
            31  C4a C    26.0436  -12.1381
            32  C1x C    21.6585  -16.0566
            33  C1y C    21.6585   -9.6190
            34  C1a C    23.8510   -9.6190
            35  O4a O    27.1632  -11.4850
            36  C7x C    20.4923  -15.4035
            37  C2x C    20.5389  -10.2254
            38  O1a O    21.6585   -8.3594
            39  O7x O    19.3727  -16.0566
            40  O6a O    20.4923  -14.1440
            41  C2x C    20.5389  -11.5316
            42  C1y C    18.2531  -15.3102
            43  C2x C    19.4193  -12.1381
            44  C1x C    18.2531  -14.0507
            45  C1a C    17.1335  -15.9633
            46  C2x C    19.4193  -13.4909
            47  C1a C    21.6119  -12.2314
            48  O2a O    23.8977  -16.1033
            49  C1a C    21.7518  -18.9957
            50  Z   R#   15.6886  -23.3586
            51  Z   R#   23.8914  -17.4994
BOND        53
            1     9  15 1 #Up
            2    13  16 1
            3    14  17 1
            4    18  15 1 #Down
            5    16  19 1
            6    16  20 1 #Down
            7    16  21 1 #Up
            8    17  22 1 #Down
            9    18  23 1
            10   18  24 1
            11   19  25 1 #Up
            12   23  26 1
            13   23  27 1 #Down
            14   24  28 1
            15   24  29 1 #Down
            16   26  30 1
            17   27  31 1
            18   28  32 1
            19   30  33 1
            20   30  34 1 #Down
            21   31  35 2
            22   32  36 1
            23   33  37 1
            24   33  38 1 #Down
            25   36  39 1
            26   36  40 2
            27   37  41 2
            28   39  42 1
            29   41  43 1
            30   42  44 1
            31   42  45 1 #Down
            32   43  46 2
            33    8   9 1
            34   17  19 1
            35   44  46 1
            36   29  47 1
            37    1   2 1
            38    1   3 1 #Down
            39    1   4 1
            40    2   5 1
            41    2   6 1 #Up
            42    7   3 1 #Up
            43    4   8 1
            44    5   9 1
            45    5  10 1 #Down
            46    6  11 1
            47   28  48 1 #Down
            48    6  12 1
            49    7  13 1
            50    7  14 1
            51    4  49 1 #Up
            52   25  50 1
            53   48  51 1
///
ENTRY       D02270                      Drug
NAME        Viomycin sulfate (JAN);
            Viomycin sulfate (TN)
FORMULA     C25H43N13O10. xH2SO4
SOURCE      Streptomyces vinaceus [TAX:1960]
EFFICACY    Antibiotic
COMMENT     Polypeptide
TARGET      50S ribosomal subunit
            30S ribosomal subunit
DBLINKS     CAS: 37883-00-4
            PubChem: 7849329
            LigandBox: D02270
            NIKKAJI: J1.592.618J
ATOM        53
            1   N1x N    15.4000   -5.6000
            2   C5x C    15.4000   -7.0000
            3   O5x O    16.6124   -7.7000
            4   O5x O    17.7549   -7.0000
            5   C1y C    16.6124   -4.9000
            6   C1y C    14.1876   -7.7000
            7   C1x C    14.1876  -10.1500
            8   N1x N    15.4000  -10.8500
            9   C5x C    16.6124  -10.1500
            10  C1y C    17.8249  -10.8500
            11  N1x N    19.0373  -10.1500
            12  O5x O    19.0373   -7.7000
            13  C1b C    16.6124   -3.5002
            14  O1a O    17.8080   -2.8098
            15  C5x C    17.8079   -5.5904
            16  N1x N    18.9953   -4.9049
            17  C1y C    20.1865   -5.5929
            18  C5x C    20.1865   -6.9997
            19  C1b C    21.3760   -4.9062
            20  O1a O    22.5661   -5.5935
            21  N1x N    21.3870   -7.6742
            22  C2y C    21.4032  -10.1499
            23  N1b N    12.9921   -7.0096
            24  C5a C    11.8076   -7.7000
            25  C1b C    10.5951   -7.0000
            26  C1c C     9.3827   -7.7000
            27  C1b C     8.1703   -7.0000
            28  C1b C     6.9578   -7.7000
            29  C1b C     5.7454   -7.0000
            30  N1a N     4.5330   -7.7000
            31  O5a O    11.8105   -9.0999
            32  N1a N     9.3827   -9.1000
            33  O5x O    16.6124   -8.7502
            34  C5x C    20.2518  -10.8512
            35  C2b C    22.6388  -10.8389
            36  N1b N    23.8145  -10.1364
            37  C5a C    25.0319  -10.8152
            38  N1a N    26.2384  -10.0941
            39  O5a O    25.0527  -12.2500
            40  O5x O    20.1981  -12.2495
            41  C1y C    17.8249  -12.5298
            42  C1x C    16.6314  -13.2191
            43  C1y C    16.6316  -14.6191
            44  N1x N    17.8441  -15.3189
            45  C2y C    19.0377  -14.6296
            46  N1x N    19.0375  -13.2296
            47  N2a N    20.2522  -15.3305
            48  O1a O    15.4362  -15.3099
            49  S4a S     7.1820  -13.6900
            50  O1d O     7.1820  -12.2900
            51  O1d O     7.1820  -15.0900
            52  O1d O     5.7819  -13.6900
            53  O1d O     8.5819  -13.6900
BOND        53
            1     1   2 1
            2     2   3 2
            3     1   5 1
            4     2   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    5  13 1 #Up
            11   13  14 1
            12    5  15 1
            13   15  16 1
            14   15   4 2
            15   16  17 1
            16   17  18 1
            17   19  20 1
            18   17  19 1 #Up
            19   12  18 2
            20   18  21 1
            21   21  22 1
            22    6  23 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   24  31 2
            31   26  32 1 #Up
            32    9  33 2
            33   11  34 1
            34   34  22 1
            35   22  35 2
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   37  39 2
            40   34  40 2
            41   10  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   41  46 1
            48   45  47 2
            49   43  48 1 #Up
            50   49  50 2
            51   49  51 2
            52   49  52 1
            53   49  53 1
BRACKET     1     4.2700  -15.8200    4.2700  -11.4800
            1    10.2200  -11.4800   10.2200  -15.8200
            1  x
  ORIGINAL  1   51  52  53  54  55
  REPEAT    1 
///
ENTRY       D02271                      Drug
NAME        Morphine hydrochloride hydrate (JP18);
            Morphine hydrochloride trihydrate;
            Anpec (TN)
FORMULA     C17H19NO3. 3H2O. HCl
EXACT_MASS  375.1449
MOL_WEIGHT  375.8444
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 8114
            ATC code: N02AA01
            Chemical structure group: DG00810
            Product (DG00810): D00842<JP/US> D02271<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 6055-06-7
            PubChem: 7849330
            ChEBI: 55348
            LigandBox: D02271
ATOM        25
            1   X   Cl   27.0190  -23.0527
            2   O0  O    27.2299  -20.5437
            3   C1z C    19.1395  -23.6495
            4   C8y C    19.1395  -22.3255
            5   C1y C    20.3241  -24.3462
            6   C1y C    18.0246  -24.2766
            7   C1x C    20.3241  -23.0224
            8   C8y C    18.0246  -21.6984
            9   C8y C    20.3241  -21.6984
            10  C1y C    21.4390  -23.6495
            11  C2x C    20.3241  -25.6005
            12  O2x O    16.7007  -22.9526
            13  C1y C    18.0246  -25.6005
            14  C1x C    22.5538  -23.0224
            15  C8y C    18.0246  -20.3745
            16  C1x C    21.4390  -22.3952
            17  C8x C    20.3241  -20.3745
            18  N1y N    22.5538  -24.3462
            19  C2x C    19.1395  -26.2973
            20  O1a O    16.9098  -26.2973
            21  C8x C    19.2092  -19.7474
            22  O1a O    16.9098  -19.7474
            23  C1a C    23.9527  -24.3462
            24  O0  O    27.2299  -20.5437
            25  O0  O    27.2299  -20.5437
BOND        25
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     3   7 1 #Up
            5     4   8 2
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1 #Down
            10    6  13 1
            11    7  14 1
            12    8  15 1
            13    9  16 1
            14    9  17 2
            15   10  18 1 #Up
            16   11  19 2
            17   13  20 1 #Down
            18   15  21 2
            19   15  22 1
            20    8  12 1
            21   10  16 1
            22   13  19 1
            23   14  18 1
            24   17  21 1
            25   18  23 1
BRACKET     1    25.0600  -21.4200   25.0600  -19.5300
            1    27.9300  -19.5300   27.9300  -21.4200
            1  3
  ORIGINAL  1    2
  REPEAT    1   25  26
///
ENTRY       D02272                      Drug
NAME        Quinidine sulfate (USP);
            Quinidine sulfate hydrate (JP18);
            Quinidex (TN)
FORMULA     (C20H24N2O2)2. H2SO4. 2H2O
EXACT_MASS  782.3561
MOL_WEIGHT  782.9426
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      Therapeutic category: 2122
            ATC code: C01BA01
            Chemical structure group: DG00192
            Product (DG00192): D00642<US> D02272<JP/US>
            Product (mixture): D10208<US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
  DISEASE   Atrial fibrillation [DS:H00731]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 6591-63-5
            PubChem: 7849331
            LigandBox: D02272
            NIKKAJI: J2.223.647D
ATOM        55
            1   C8y C    19.1695  -25.8213
            2   C8y C    20.3898  -25.1264
            3   C8y C    19.1636  -27.2226
            4   C8x C    17.9666  -25.1206
            5   C1c C    20.3956  -23.7251
            6   C8x C    21.6100  -25.8330
            7   C8x C    17.9666  -27.9291
            8   N5x N    20.3782  -27.9348
            9   C8y C    16.7463  -25.8213
            10  C1y C    21.6217  -23.0186
            11  O1a O    19.1812  -23.0070
            12  C8x C    21.6042  -27.2342
            13  C8x C    16.7463  -27.2226
            14  O2a O    15.5319  -25.1206
            15  N1y N    23.0581  -22.1429
            16  C1x C    20.8919  -21.9734
            17  C1a C    15.5319  -23.7193
            18  C1x C    23.0581  -20.9050
            19  C1x C    24.5586  -22.9485
            20  C1y C    22.3049  -21.1385
            21  C1y C    22.3107  -20.1518
            22  C1x C    23.8639  -21.8391
            23  C2b C    21.7736  -18.8497
            24  C2a C    22.6376  -17.7405
            25  S4a S    28.9727  -21.0527
            26  O1d O    30.3683  -21.0584
            27  O1d O    27.5773  -21.0527
            28  O1d O    28.9670  -22.4481
            29  O1d O    28.9670  -19.6514
            30  O0  O    29.7500  -25.6200
            31  C8y C    19.1695  -25.8213
            32  C8y C    20.3898  -25.1264
            33  C1c C    20.3956  -23.7251
            34  C1y C    21.6217  -23.0186
            35  N1y N    23.0581  -22.1429
            36  C1x C    23.0581  -20.9050
            37  C1y C    22.3107  -20.1518
            38  C2b C    21.7736  -18.8497
            39  C2a C    22.6376  -17.7405
            40  C1y C    22.3049  -21.1385
            41  C1x C    20.8919  -21.9734
            42  C1x C    23.8639  -21.8391
            43  C1x C    24.5586  -22.9485
            44  O1a O    19.1812  -23.0070
            45  C8x C    21.6100  -25.8330
            46  C8x C    21.6042  -27.2342
            47  N5x N    20.3782  -27.9348
            48  C8y C    19.1636  -27.2226
            49  C8x C    17.9666  -27.9291
            50  C8x C    16.7463  -27.2226
            51  C8y C    16.7463  -25.8213
            52  C8x C    17.9666  -25.1206
            53  O2a O    15.5319  -25.1206
            54  C1a C    15.5319  -23.7193
            55  O0  O    29.7500  -25.6200
BOND        58
            1    25  26 1
            2    25  27 1
            3    25  28 2
            4    25  29 2
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     2   6 2
            10    3   7 2
            11    3   8 1
            12    4   9 1
            13    5  10 1
            14    5  11 1 #Down
            15    6  12 1
            16    7  13 1
            17    9  14 1
            18   10  15 1
            19   10  16 1
            20   14  17 1
            21   15  18 1
            22   15  19 1
            23   16  20 1
            24   18  21 1
            25   19  22 1
            26   21  23 1 #Up
            27   23  24 2
            28    8  12 2
            29    9  13 2
            30   20  21 1
            31   20  22 1
            32   31  32 1
            33   31  48 1
            34   31  52 2
            35   32  33 1
            36   32  45 2
            37   48  49 2
            38   48  47 1
            39   52  51 1
            40   33  34 1
            41   33  44 1 #Down
            42   45  46 1
            43   49  50 1
            44   51  53 1
            45   34  35 1
            46   34  41 1
            47   53  54 1
            48   35  36 1
            49   35  43 1
            50   41  40 1
            51   36  37 1
            52   43  42 1
            53   37  38 1 #Up
            54   38  39 2
            55   47  46 2
            56   51  50 2
            57   40  37 1
            58   40  42 1
BRACKET     1    14.7000  -28.9100   14.7000  -16.8700
            1    25.2700  -16.8700   25.2700  -28.9100
            1  2
  ORIGINAL  1    1   2   5  10  15  18  21  23  24  20  16  22  19  25  11   6
            1   12   8   3   7  13   9   4  14  17
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56
            2    27.5800  -26.5300   27.5800  -24.7800
            2    30.3800  -24.7800   30.3800  -26.5300
            2  2
  ORIGINAL  2   31
  REPEAT    2   57
///
ENTRY       D02273            Mixture   Drug
NAME        Isoproterenol sulfate, dexamethasone and atropine methybromide;
            Stmerin D (TN)
COMPONENT   Isoproterenol sulfate [DR:D02066], Atropine methylbromide [DR:D03814], Dexamethasone [DR:D00292]
EFFICACY    Antiasthmatic
DBLINKS     PubChem: 7849332
///
ENTRY       D02274                      Drug
NAME        Dantrolene sodium (USP);
            Dantrolene sodium hydrate (JP18);
            Dantrium (TN);
            Ryanodex (TN)
FORMULA     (C14H9N4O5. Na)2. 7H2O
EXACT_MASS  798.1681
MOL_WEIGHT  798.5766
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 1229
            ATC code: M03CA01
            Chemical structure group: DG00778
            Product (DG00778): D02274<JP/US>
EFFICACY    Skeletal muscle relaxant
  DISEASE   Cerebral palsy [DS:H01097]
            Multiple sclerosis [DS:H01490]
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP1A2 [HSA:1544], CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 24868-20-0
            PubChem: 7849333
            ChEBI: 184644
            LigandBox: D02274
ATOM        55
            1   O0  O    34.0221  -15.2964
            2   C8y C    20.8070  -16.6600
            3   C8y C    19.5905  -15.9606
            4   O2x O    21.9470  -15.8312
            5   C8x C    21.2418  -17.9998
            6   C8x C    18.3741  -16.6600
            7   C8x C    19.5905  -14.5503
            8   C8y C    23.0871  -16.6600
            9   C8x C    22.6521  -17.9998
            10  C8x C    17.1578  -15.9606
            11  C8x C    18.3741  -13.8510
            12  C2b C    24.3033  -15.9606
            13  C8y C    17.1578  -14.5503
            14  N2b N    25.5257  -16.6600
            15  N2b N    15.9356  -13.8510 #+
            16  N1y N    26.8828  -15.9606
            17  O3a O    14.6724  -14.6441
            18  O3a O    15.9414  -12.4407 #-
            19  C1x C    28.0348  -16.5247
            20  C5x C    26.8948  -14.5503
            21  C5x C    28.9750  -15.4789
            22  N1x N    28.3167  -14.2624 #-
            23  O5x O    25.8547  -13.8914
            24  O5x O    30.2798  -15.4850
            25  Z   Na   28.2099  -12.8800 #+
            26  O0  O    34.0221  -15.2964
            27  O0  O    34.0221  -15.2964
            28  O0  O    34.0221  -15.2964
            29  O0  O    34.0221  -15.2964
            30  O0  O    34.0221  -15.2964
            31  O0  O    34.0221  -15.2964
            32  C8y C    20.8070  -16.6600
            33  C8y C    19.5905  -15.9606
            34  C8x C    18.3741  -16.6600
            35  C8x C    17.1578  -15.9606
            36  C8y C    17.1578  -14.5503
            37  N2b N    15.9356  -13.8510 #+
            38  O3a O    14.6724  -14.6441
            39  O3a O    15.9414  -12.4407 #-
            40  C8x C    18.3741  -13.8510
            41  C8x C    19.5905  -14.5503
            42  O2x O    21.9470  -15.8312
            43  C8y C    23.0871  -16.6600
            44  C2b C    24.3033  -15.9606
            45  N2b N    25.5257  -16.6600
            46  N1y N    26.8828  -15.9606
            47  C1x C    28.0348  -16.5247
            48  C5x C    28.9750  -15.4789
            49  O5x O    30.2798  -15.4850
            50  N1x N    28.3167  -14.2624 #-
            51  C5x C    26.8948  -14.5503
            52  O5x O    25.8547  -13.8914
            53  C8x C    22.6521  -17.9998
            54  C8x C    21.2418  -17.9998
            55  Z   Na   28.2099  -12.8800 #+
BOND        50
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     7  11 2
            10    8  12 1
            11   10  13 2
            12   12  14 2
            13   13  15 1
            14   14  16 1
            15   15  17 2
            16   15  18 1
            17   16  19 1
            18   16  20 1
            19   19  21 1
            20   20  22 1
            21   20  23 2
            22   21  24 2
            23    8   9 2
            24   11  13 1
            25   21  22 1
            26   32  33 1
            27   32  42 1
            28   32  54 2
            29   33  34 2
            30   33  41 1
            31   42  43 1
            32   54  53 1
            33   34  35 1
            34   41  40 2
            35   43  44 1
            36   35  36 2
            37   44  45 2
            38   36  37 1
            39   45  46 1
            40   37  38 2
            41   37  39 1
            42   46  47 1
            43   46  51 1
            44   47  48 1
            45   51  50 1
            46   51  52 2
            47   48  49 2
            48   43  53 2
            49   40  36 1
            50   48  50 1
BRACKET     1    32.0600  -16.3100   32.0600  -14.2100
            1    34.5100  -14.2100   34.5100  -16.3100
            1  7
  ORIGINAL  1    1
  REPEAT    1   26  27  28  29  30  31
            2    14.2100  -18.2700   14.2100  -11.9000
            2    30.7300  -11.9000   30.7300  -18.2700
            2  2
  ORIGINAL  2    2   3   6  10  13  15  17  18  11   7   4   8  12  14  16  19
            2   21  24  22  20  23   9   5  25
  REPEAT    2   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            2   48  49  50  51  52  53  54  55
///
ENTRY       D02275                      Drug
NAME        Suxamethonium chloride hydrate (JP18);
            Suxamethonium chloride dihydrate;
            Succin (TN)
FORMULA     C14H30N2O4. 2H2O. 2Cl
EXACT_MASS  396.1794
MOL_WEIGHT  397.3356
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      Therapeutic category: 1224
            ATC code: M03AB01
            Chemical structure group: DG00768
            Product (DG00768): D00766<US> D02275<JP>
EFFICACY    Muscle relaxant
COMMENT     Choline derivative
TARGET      CHRN (muscle type) [HSA:1134 1140 1144 1145 1146] [KO:K04803 K04812 K04816 K04817 K04818]
INTERACTION  
DBLINKS     CAS: 6101-15-1
            PubChem: 7849334
            LigandBox: D02275
ATOM        24
            1   O0  O    36.1482  -17.7472
            2   N1d N    17.1667  -17.6692 #+
            3   C1b C    18.3814  -18.3641
            4   C1b C    19.5960  -17.6633
            5   O7a O    20.8048  -18.3524
            6   C7a C    22.0193  -17.6576
            7   C1b C    23.2341  -18.3467
            8   O6a O    22.0835  -16.2502
            9   C1b C    24.4426  -17.6459
            10  C7a C    25.6573  -18.3407
            11  O7a O    26.8661  -17.6400
            12  O6a O    25.7156  -19.7422
            13  C1b C    28.0807  -18.3350
            14  C1b C    29.2954  -17.6342
            15  N1d N    30.5099  -18.3350 #+
            16  C1a C    31.7231  -19.0355
            17  C1a C    31.2106  -17.1209
            18  C1a C    29.8105  -19.5468
            19  C1a C    15.9535  -16.9688
            20  C1a C    16.4754  -18.8721
            21  C1a C    17.8716  -16.4430
            22  X   Cl   29.6335  -15.1291 #-
            23  X   Cl   16.9274  -14.7027 #-
            24  O0  O    36.1482  -17.7472
BOND        19
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   15  17 1
            16   15  18 1
            17    2  19 1
            18    2  20 1
            19    2  21 1
BRACKET     1    34.4400  -18.6900   34.4400  -16.8000
            1    36.5400  -16.8000   36.5400  -18.6900
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
///
ENTRY       D02276                      Drug
NAME        Ethanolamine oleate (USAN);
            Monoethanolamine oleate (JAN);
            Ethamolin (TN);
            Oldamin (TN)
FORMULA     C18H34O2. C2H7NO
EXACT_MASS  343.3086
MOL_WEIGHT  343.5444
CLASS       Blood modifier agent
             DG02016  Hemostatics
REMARK      Therapeutic category: 3329
            ATC code: C05BB01
            Product: D02276<JP/US>
EFFICACY    Antivaricose, Hemostatic, Sclerosing agent
COMMENT     Equal mole compound of Monoethanolamine [DR:D05074] and Oleic acid [DR:D02315]
INTERACTION  
DBLINKS     CAS: 2272-11-9
            PubChem: 7849335
            ChEBI: 178699
            LigandBox: D02276
            NIKKAJI: J422.684D
ATOM        24
            1   C1b C    19.2324  -16.1333
            2   C1b C    20.4421  -16.8369
            3   C1b C    18.0225  -16.8369
            4   C2b C    21.6580  -16.1333
            5   C1b C    16.8066  -16.1333
            6   C2b C    23.0592  -16.1333
            7   C1b C    15.6030  -16.8369
            8   C1b C    24.2691  -16.8369
            9   C1b C    14.3930  -16.1333
            10  C1b C    25.4789  -16.1333
            11  C1b C    13.1833  -16.8369
            12  C1b C    26.6948  -16.8369
            13  C6a C    11.9735  -16.1333
            14  C1b C    27.8984  -16.1333
            15  O6a O    10.7636  -16.8369
            16  O6a O    11.9735  -14.7320
            17  C1b C    29.1083  -16.8369
            18  C1b C    30.3181  -16.1333
            19  C1b C    31.5278  -16.8369
            20  C1a C    32.7377  -16.1333
            21  O1a O    10.8501  -19.3669
            22  C1b C    12.0625  -18.6669
            23  C1b C    13.2750  -19.3669
            24  N1a N    14.4874  -18.6669
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
///
ENTRY       D02277                      Drug
NAME        Sodium benzoate (JP18/NF);
            Sodium benzoate (TN)
FORMULA     C7H5O2. Na
EXACT_MASS  144.0187
MOL_WEIGHT  144.1032
REMARK      Therapeutic category: 7190 7311
            ATC code: A16AX11
            Product: D02277<JP>
            Product (mixture): D02409<JP> D10205<US>
EFFICACY    Antihyperammonemic, Pharmaceutic aid (antifungal)
DBLINKS     CAS: 532-32-1
            PubChem: 7849336
            ChEBI: 113455
            LigandBox: D02277
            NIKKAJI: J3.287E
ATOM        10
            1   C8y C    27.6407  -17.7513
            2   C8x C    28.8535  -18.4510
            3   C8x C    26.4279  -18.4510
            4   C6a C    27.6407  -16.3519
            5   C8x C    28.8535  -19.8505
            6   C8x C    26.4279  -19.8505
            7   O6a O    26.4745  -15.6522 #-
            8   O6a O    28.8535  -15.6522
            9   C8x C    27.6407  -20.5502
            10  Z   Na   23.9400  -15.6100 #+
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       D02278                      Drug
NAME        Lysine acetate (USP);
            L-Lysine acetate (JP18);
            L-Lysine monoacetate
FORMULA     C6H14N2O2. C2H4O2
EXACT_MASS  206.1267
MOL_WEIGHT  206.2395
EFFICACY    Supplement (lysine)
DBLINKS     CAS: 57282-49-2
            PubChem: 7849337
            LigandBox: D02278
            NIKKAJI: J350.074H
ATOM        14
            1   C1c C    21.1601  -19.4482
            2   C1b C    22.3753  -18.7704
            3   C6a C    20.0092  -18.7003
            4   N1a N    21.2009  -20.8561
            5   C1b C    23.5846  -19.4832
            6   O6a O    18.7824  -19.3840
            7   O6a O    20.0091  -17.2981
            8   C1b C    24.8115  -18.7996
            9   C1b C    26.0210  -19.5183
            10  N1a N    27.2477  -18.8346
            11  O6a O    32.4551  -16.8227
            12  C6a C    32.4551  -18.2226
            13  C1a C    31.2418  -18.9226
            14  O6a O    33.6683  -18.9226
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   11  12 2
            11   12  13 1
            12   12  14 1
///
ENTRY       D02279                      Drug
NAME        Lysine hydrochloride (USP);
            L-Lysine hydrochloride (JP18);
            L-Lysine monohydrochloride
FORMULA     C6H14N2O2. HCl
EXACT_MASS  182.0822
MOL_WEIGHT  182.6485
REMARK      Product (mixture): D12136<JP>
EFFICACY    Supplement (lysine)
DBLINKS     CAS: 657-27-2
            PubChem: 7849338
            LigandBox: D02279
            NIKKAJI: J203.671A
ATOM        11
            1   C1c C    22.2123  -19.4497
            2   C1b C    23.4276  -18.7718
            3   C6a C    21.0613  -18.7017
            4   N1a N    22.2531  -20.8578
            5   C1b C    24.6371  -19.4847
            6   O6a O    19.8343  -19.3855
            7   O6a O    21.0612  -17.2994
            8   C1b C    25.8641  -18.8010
            9   C1b C    27.0737  -19.5198
            10  N1a N    28.3006  -18.8360
            11  X   Cl   31.6417  -18.9007
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       D02280                      Drug
NAME        Sodium L-glutamate hydrate (JAN);
            Monosodium glutamate (NF);
            Monosodium L-glutamate monohydrate;
            Ancoma (TN)
FORMULA     C5H8NO4. Na. H2O
EXACT_MASS  187.0457
MOL_WEIGHT  187.1264
EFFICACY    Antihyperammonemic, Pharmaceutic aid (perfume)
DBLINKS     CAS: 6106-04-3
            PubChem: 7849339
            LigandBox: D02280
            NIKKAJI: J209.293J
ATOM        12
            1   C1c C    21.2240  -17.4284
            2   C1b C    22.3855  -16.7988
            3   C6a C    20.0167  -16.7818
            4   N1a N    21.1940  -18.7958
            5   C1b C    23.5928  -17.4393
            6   O6a O    18.8838  -17.5601
            7   O6a O    19.9877  -15.4144
            8   C6a C    24.8000  -16.7187
            9   O6a O    26.0985  -17.5938 #-
            10  O6a O    24.7998  -15.2581
            11  Z   Na   27.8400  -17.5339 #+
            12  O0  O    31.4192  -17.4877
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D02281                      Drug
NAME        Levalbuterol hydrochloride (USP);
            Xopenex (TN)
FORMULA     C13H21NO3. HCl
EXACT_MASS  275.1288
MOL_WEIGHT  275.7717
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01235
            Product (DG01235): D02281<US> D04703<US>
EFFICACY    Antiasthmatic, Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 50293-90-8
            PubChem: 7849340
            LigandBox: D02281
ATOM        18
            1   C8y C    19.6700  -16.1700
            2   C8x C    18.4100  -16.8700
            3   C1c C    20.8600  -16.8700
            4   C8x C    19.6700  -14.7700
            5   C8y C    17.2200  -16.1700
            6   C1b C    22.0500  -16.1700
            7   O1a O    20.8600  -18.2700
            8   C8x C    18.4100  -14.0700
            9   C8y C    17.2200  -14.7700
            10  C1b C    16.0300  -16.8700
            11  N1b N    23.3100  -16.8700
            12  O1a O    16.0300  -14.0700
            13  O1a O    14.7700  -16.1700
            14  C1d C    24.5000  -16.1700
            15  C1a C    25.6900  -16.8700
            16  C1a C    24.5000  -14.7700
            17  C1a C    25.7124  -15.4700
            18  X   Cl   29.4700  -17.0100
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1
///
ENTRY       D02282                      Drug
NAME        Rolitetracycline (JAN/USAN/INN);
            Synterin (TN)
FORMULA     C27H33N3O8
EXACT_MASS  527.2268
MOL_WEIGHT  527.5662
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA09
            Chemical structure group: DG00515
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 751-97-3
            PubChem: 7849341
            ChEBI: 63334
            LigandBox: D02282
            NIKKAJI: J4.526H
ATOM        38
            1   C8x C    23.7013  -16.7748
            2   C8x C    23.7013  -18.2161
            3   C8y C    24.9101  -18.9135
            4   C8x C    24.9101  -16.0774
            5   C8y C    26.1190  -16.7748
            6   C8y C    26.1190  -18.2161
            7   C5x C    27.3278  -18.9135
            8   C1z C    27.3278  -16.0774
            9   C1y C    28.5367  -16.8213
            10  C2y C    28.5367  -18.2161
            11  C2y C    29.7456  -18.9135
            12  C1x C    29.7920  -16.1239
            13  C1y C    30.9544  -16.8213
            14  C1z C    30.9544  -18.2161
            15  C5x C    32.1633  -18.9135
            16  C2y C    33.3721  -18.2626
            17  C2y C    33.3721  -16.8678
            18  C1y C    32.2097  -16.1239
            19  C5a C    34.5810  -18.9601
            20  N1b N    35.7899  -18.2626
            21  C1b C    36.9987  -18.9601
            22  N1y N    38.2075  -18.2626
            23  C1x C    39.5505  -18.7120
            24  C1x C    40.3926  -17.6157
            25  C1x C    39.5937  -16.4224
            26  C1x C    38.2306  -16.8621
            27  N1c N    32.2097  -14.7290
            28  C1a C    33.4186  -14.0782
            29  C1a C    31.0009  -14.0316
            30  C1a C    27.8858  -14.5889
            31  O1a O    26.6305  -14.5889
            32  O1a O    24.9101  -20.3084
            33  O5x O    27.3278  -20.3084
            34  O1a O    29.7456  -20.3084
            35  O5x O    32.1633  -20.3549
            36  O5a O    34.5810  -20.3549
            37  O1a O    34.6275  -16.1704
            38  O1a O    30.9544  -19.6109
BOND        42
            1     5   4 2
            2    21  22 1
            3     4   1 1
            4     9  10 1
            5    10  11 2
            6    22  23 1
            7    23  24 1
            8    24  25 1
            9    25  26 1
            10   26  22 1
            11   11  14 1
            12   18  27 1 #Down
            13   13  12 1
            14   27  28 1
            15   12   9 1
            16   27  29 1
            17    1   2 2
            18    2   3 1
            19    8  30 1 #Down
            20    5   6 1
            21    8  31 1 #Up
            22    6   7 1
            23    3  32 1
            24    7  10 1
            25    7  33 2
            26   13  14 1
            27   11  34 1
            28   14  15 1
            29   15  35 2
            30   15  16 1
            31   19  36 2
            32   16  17 2
            33   17  37 1
            34   17  18 1
            35   14  38 1 #Down
            36   18  13 1
            37    9   8 1
            38   16  19 1
            39    8   5 1
            40   19  20 1
            41    3   6 2
            42   20  21 1
///
ENTRY       D02283                      Drug
NAME        Iomazenil (123I) (JAN/INN);
            Benzodine (TN)
FORMULA     C15H14IN3O3
EXACT_MASS  407.0091
MOL_WEIGHT  411.1944
REMARK      Therapeutic category: 4300
            Product: D02283<JP>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 127396-36-5
            PubChem: 7849342
            LigandBox: D02283
            NIKKAJI: J561.798G
ATOM        22
            1   C5x C    10.9834  -11.4194
            2   C8y C    10.1413  -10.3098
            3   C8y C    10.4765   -8.9530
            4   N4y N    11.7375   -8.3749
            5   N1y N    12.3892  -11.4446
            6   C8y C    12.9911   -8.9972
            7   C1x C    13.2776  -10.3659
            8   C8x C     9.4694   -7.9846
            9   C8x C     8.1274   -8.3727
            10  C8x C     7.7922   -9.7295
            11  C8y C     8.7993  -10.6976
            12  O5x O    10.3489  -12.6691
            13  C1a C    12.9625  -12.6876
            14  X   I     8.4618  -12.0634
            15  C8y C    13.9704   -7.9973
            16  N5x N    13.3220   -6.7570
            17  C8x C    11.9420   -6.9904
            18  C7a C    15.3816   -7.9962
            19  O7a O    16.0802   -9.2037
            20  O6a O    16.0921   -6.7630
            21  C1b C    17.4996   -9.2029
            22  C1a C    18.1863  -10.3902
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 2
            14    5  13 1
            15   11  14 1
            16    6  15 2
            17   15  16 1
            18   16  17 2
            19    4  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
///
ENTRY       D02284                      Drug
NAME        Technetium Tc 99m exametazime (USP);
            Ceretec (TN)
FORMULA     C13H25N4O2. TcO
EXACT_MASS  384.0989
MOL_WEIGHT  384.2688
REMARK      Therapeutic category: 4300
            ATC code: V09AA01 V09HA02
            Product: D02284<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 100504-35-6
            PubChem: 7849343
            LigandBox: D02284
ATOM        21
            1   C1b C     4.3458  -10.8625
            2   C1b C     5.7823  -10.8625
            3   C1d C     5.0662  -10.4500
            4   N1b N     4.3458  -11.6916 #-
            5   C1c C     3.6263  -12.1098
            6   C2c C     3.6272  -12.9404
            7   N2b N     4.3475  -13.3529
            8   N1b N     5.7823  -11.6916 #-
            9   N2b N     5.7767  -13.3457
            10  C2c C     6.4949  -12.9367
            11  C1c C     6.4977  -12.1097
            12  O1b O     4.3416  -14.1791
            13  O1b O     5.7708  -14.1708 #-
            14  C1a C     2.9090  -13.3537
            15  C1a C     7.2121  -13.3516
            16  C1a C     5.7791  -10.0291
            17  C1a C     4.3416  -10.0333
            18  C1a C     7.2178  -11.6955
            19  C1a C     2.9072  -11.6939
            20  Z   Tc    5.1000  -12.4958 #3+
            21  O0  O     5.0958  -13.3208
BOND        19
            1    10  11 1
            2    11   8 1
            3     1   4 1
            4     7  12 1
            5     8   2 1
            6     9  13 1
            7     4   5 1
            8     6  14 1
            9     5   6 1
            10   10  15 1
            11    6   7 2
            12    3  16 1
            13    2   3 1
            14    3  17 1
            15    3   1 1
            16   11  18 1 #Down
            17    5  19 1 #Up
            18    9  10 2
            19   20  21 2
///
ENTRY       D02285                      Drug
NAME        Tiludronate disodium (USAN);
            Skelid (TN)
FORMULA     C7H7ClO6P2S. 2Na
EXACT_MASS  361.8922
MOL_WEIGHT  362.5719
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA05
            Chemical structure group: DG00784
EFFICACY    Antiresorptive, Osteoporosis agent
COMMENT     Bisphosphonate
            Osteoporosis treatment and prevention, Paget's disease treatment
INTERACTION  
DBLINKS     CAS: 149845-07-8
            PubChem: 7849344
            LigandBox: D02285
ATOM        19
            1   Z   Na   17.8501  -25.5733 #+
            2   Z   Na   26.3350  -25.2721 #+
            3   C1c C    22.6100  -23.8700
            4   P1b P    23.8000  -24.5700
            5   P1b P    21.4200  -24.5700
            6   S2a S    22.6100  -22.5400
            7   C8y C    23.8000  -21.8400
            8   C8x C    24.9900  -22.5400
            9   C8x C    26.1800  -21.8400
            10  C8y C    26.1800  -20.4400
            11  C8x C    24.9900  -19.7400
            12  C8x C    23.8000  -20.4400
            13  X   Cl   27.3700  -19.7400
            14  O1c O    20.2300  -23.8700
            15  O1c O    21.4200  -25.9700
            16  O1c O    19.8800  -25.5500 #-
            17  O1c O    24.9900  -23.8700
            18  O1c O    23.8000  -25.9700
            19  O1c O    24.9900  -25.2700 #-
BOND        17
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10    7  12 1
            11   10  13 1
            12    5  14 2
            13    5  15 1
            14    5  16 1
            15    4  17 2
            16    4  18 1
            17    4  19 1
///
ENTRY       D02286                      Drug
NAME        Betamethasone benzoate (USP);
            Uticort (TN)
FORMULA     C29H33FO6
EXACT_MASS  496.2261
MOL_WEIGHT  496.5671
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA04 C05AA05 D07AC01 D07XC01 H02AB01 R01AD06 R03BA04 S01BA06 S01CB04 S02BA07 S03BA03
            Chemical structure group: DG00095
            Product (DG00095): D00244<JP> D00972<JP> D01357<JP/US> D01637<JP/US> D02032<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 22298-29-9
            PubChem: 7849345
            LigandBox: D02286
            NIKKAJI: J11.413H
ATOM        36
            1   C2x C    15.5339  -19.8143
            2   C5x C    15.5339  -21.1939
            3   C2x C    16.7287  -21.8837
            4   C2y C    17.9235  -21.1939
            5   C1z C    17.9235  -19.8143
            6   C2x C    16.7287  -19.1245
            7   C1x C    19.1182  -21.8837
            8   C1x C    20.3130  -21.1939
            9   C1y C    20.3130  -19.8143
            10  C1z C    19.1182  -19.1245
            11  C1y C    21.5077  -19.1245
            12  C1z C    21.5077  -17.7449
            13  C1x C    20.3130  -17.0551
            14  C1y C    19.1182  -17.7449
            15  C1x C    23.8973  -19.1245
            16  C1y C    23.8973  -17.7449
            17  C1z C    22.7024  -17.0551
            18  O5x O    14.3392  -21.8837
            19  C1a C    17.9252  -18.4347
            20  C1a C    21.5122  -16.3653
            21  C1a C    25.0047  -17.2364
            22  X   F    19.1208  -20.5041
            23  O1a O    17.9254  -17.0562
            24  C5a C    22.7078  -15.3256
            25  C1b C    21.5157  -14.6311
            26  O5a O    23.9052  -14.6403
            27  O1a O    20.3137  -15.3189
            28  O7a O    23.9035  -16.3653
            29  C7a C    25.6330  -16.3653
            30  O6a O    26.3228  -17.5601
            31  C8y C    26.3228  -15.1705
            32  C8x C    27.7024  -15.1705
            33  C8x C    28.3922  -13.9758
            34  C8x C    27.7024  -12.7811
            35  C8x C    26.3228  -12.7811
            36  C8x C    25.6330  -13.9758
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Up
            25   10  22 1 #Down
            26   14  23 1 #Up
            27   17  24 1 #Up
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   17  28 1 #Down
            32   28  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
///
ENTRY       D02287                      Drug
NAME        Clocortolone pivalate (USP);
            Cloderm (TN)
FORMULA     C27H36ClFO5
EXACT_MASS  494.2235
MOL_WEIGHT  495.0231
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB21
            Chemical structure group: DG00416
            Product (DG00416): D02287<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Prednisolone [DR:D00427] derivative
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 34097-16-0
            PubChem: 7849346
            ChEBI: 59583
            LigandBox: D02287
            NIKKAJI: J28.616H
ATOM        34
            1   C2x C    12.6685  -17.5689
            2   C5x C    12.6685  -18.9302
            3   C2x C    13.8474  -19.6110
            4   C2y C    15.0263  -18.9302
            5   C1z C    15.0263  -17.5689
            6   C2x C    13.8474  -16.8882
            7   C1y C    16.2054  -19.6110
            8   C1x C    17.3843  -18.9302
            9   C1y C    17.3843  -17.5689
            10  C1z C    16.2054  -16.8882
            11  C1y C    18.5632  -16.8882
            12  C1z C    18.5632  -15.5269
            13  C1x C    17.3843  -14.8462
            14  C1y C    16.2054  -15.5269
            15  C1x C    20.9212  -16.8882
            16  C1y C    20.9212  -15.5269
            17  C1y C    19.7422  -14.8462
            18  X   F    16.2079  -20.9723
            19  X   Cl   16.2079  -18.2496
            20  C1a C    22.1048  -14.8436
            21  C1a C    18.5008  -14.1656
            22  C1a C    15.0281  -16.2076
            23  O5x O    11.4895  -19.6110
            24  O1a O    15.0284  -14.8474
            25  C5a C    19.7419  -13.4412
            26  O5a O    18.4903  -12.7187
            27  C1b C    20.9567  -12.7394
            28  O7a O    22.1639  -13.4361
            29  C7a C    23.3755  -12.7361
            30  C1d C    24.5857  -13.4344
            31  O6a O    23.3753  -11.3052
            32  C1a C    25.7957  -12.7352
            33  C1a C    23.5787  -14.4413
            34  C1a C    25.5925  -14.4413
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1 #Down
            22   10  19 1 #Down
            23   16  20 1 #Down
            24   12  21 1 #Up
            25    5  22 1 #Up
            26    2  23 2
            27   14  24 1 #Up
            28   17  25 1 #Up
            29   25  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   30  33 1
            37   30  34 1
///
ENTRY       D02288                      Drug
NAME        Hydrocortisone valerate (USP);
            Westcort (TN)
FORMULA     C26H38O6
EXACT_MASS  446.2668
MOL_WEIGHT  446.5763
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 57524-89-7
            PubChem: 7849347
            LigandBox: D02288
            NIKKAJI: J14.546G
ATOM        32
            1   C1y C    15.2600   -7.7700
            2   C1y C    14.0700   -8.4700
            3   C1z C    15.2600   -6.4400
            4   C1x C    17.5700   -7.7700
            5   C1y C    12.8800   -7.7700
            6   C1x C    14.0700   -9.8000
            7   C1z C    16.4500   -5.7400
            8   C1x C    14.0700   -5.7400
            9   C1a C    15.2600   -5.0400
            10  C1x C    17.5700   -6.4400
            11  C1z C    11.6900   -8.4700
            12  C1y C    12.8800   -6.4400
            13  C1x C    12.8800  -10.5000
            14  C5a C    16.4500   -4.3400
            15  C2y C    11.6900   -9.8000
            16  C1x C    10.5000   -7.7700
            17  C1a C    11.6900   -7.0700
            18  O1a O    11.6900   -5.7400
            19  C1b C    17.6400   -3.6400
            20  O5a O    15.2600   -3.6400
            21  C2x C    10.5000  -10.5000
            22  C1x C     9.3100   -8.4700
            23  O1a O    18.8300   -4.3400
            24  C5x C     9.3100   -9.8000
            25  O5x O     8.1200  -10.5000
            26  O7a O    17.6745   -5.0613
            27  C7a C    18.8397   -5.7615
            28  C1b C    20.0658   -5.0820
            29  C1b C    21.2960   -5.8210
            30  C1b C    22.5127   -5.1462
            31  C1a C    23.7480   -5.8876
            32  O6a O    18.8155   -7.1399
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   22  24 1
            29    7  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   27  32 2
///
ENTRY       D02289                      Drug
NAME        Medrysone (USAN);
            HMS (TN)
FORMULA     C22H32O3
EXACT_MASS  344.2351
MOL_WEIGHT  344.4877
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C14643
            ATC code: S01BA08
EFFICACY    Anti-inflammatory (ophthalmic), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2668-66-8
            PubChem: 7849348
            ChEBI: 34829
            LigandBox: D02289
            NIKKAJI: J7.644I
ATOM        25
            1   C1x C    22.1242  -19.7208
            2   C5x C    22.1242  -21.0885
            3   C2x C    23.3087  -21.7724
            4   C2y C    24.4932  -21.0885
            5   C1z C    24.4932  -19.7208
            6   C1x C    23.3087  -19.0369
            7   C1y C    25.6778  -21.7724
            8   C1x C    26.8623  -21.0885
            9   C1y C    26.8623  -19.7208
            10  C1y C    25.6778  -19.0369
            11  C1y C    28.0468  -19.0369
            12  C1z C    28.0468  -17.6691
            13  C1x C    26.8623  -16.9852
            14  C1y C    25.6778  -17.6691
            15  C1x C    30.4159  -19.0369
            16  C1x C    30.4159  -17.6691
            17  C1y C    29.2314  -16.9852
            18  C5a C    29.2367  -15.6175
            19  C1a C    28.0512  -16.3013
            20  O1a O    24.4953  -16.9863
            21  C1a C    24.4950  -18.3530
            22  C1a C    25.6804  -23.1402
            23  O5x O    20.9397  -21.7724
            24  O5a O    30.4238  -14.9381
            25  C1a C    28.0547  -14.9290
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   14  20 1 #Up
            24    5  21 1 #Up
            25    7  22 1 #Down
            26    2  23 2
            27   18  24 2
            28   18  25 1
///
ENTRY       D02290                      Drug
NAME        Flurbiprofen sodium (USP);
            Ocufen (TN)
FORMULA     C15H12FO2. 2H2O. Na
EXACT_MASS  302.093
MOL_WEIGHT  302.2733
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M01AE09 M02AA19 R02AX01 S01BC04
            Chemical structure group: DG00755
            Product (DG00755): D00330<JP/US> D01475<JP> D02290<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
            Inhibition of intraoperative miosis
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 56767-76-1
            PubChem: 7849349
            LigandBox: D02290
            NIKKAJI: J267.106I
ATOM        21
            1   O0  O    38.2961  -15.7791
            2   C8x C    28.2100  -16.5900
            3   C8y C    28.2100  -15.1900
            4   C8x C    26.9500  -14.4900
            5   C8x C    25.7600  -15.1900
            6   C8x C    25.7600  -16.5900
            7   C8x C    26.9500  -17.2900
            8   C8y C    29.4000  -14.4900
            9   C8y C    30.5900  -15.1900
            10  C8x C    31.8500  -14.4900
            11  C8y C    31.8500  -13.0900
            12  C8x C    30.5900  -12.3900
            13  C8x C    29.4000  -13.0900
            14  X   F    30.5900  -16.5900
            15  C1c C    33.0400  -12.3900
            16  C6a C    34.2300  -13.0900
            17  C1a C    33.0400  -11.0600
            18  O6a O    34.2300  -14.4900
            19  O6a O    35.4900  -12.3900 #-
            20  Z   Na   37.2400  -12.4600 #+
            21  O0  O    38.2961  -15.7791
BOND        19
            1     5   6 2
            2     6   7 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     7   2 2
            10    9  14 1
            11   11  15 1
            12    3   8 1
            13   15  16 1
            14    2   3 1
            15   15  17 1
            16    3   4 2
            17   16  18 2
            18    4   5 1
            19   16  19 1
BRACKET     1    36.4000  -16.7300   36.4000  -14.7000
            1    38.8500  -14.7000   38.8500  -16.7300
            1  2
  ORIGINAL  1    1
  REPEAT    1   21
///
ENTRY       D02291                      Drug
NAME        Levmetamfetamine (USP/INN)
FORMULA     C10H15N
EXACT_MASS  149.1204
MOL_WEIGHT  149.2328
EFFICACY    Nasal decongestant
COMMENT     R-enantiomer of Metamfetamine [DR:D08187]
DBLINKS     CAS: 33817-09-3
            PubChem: 7849350
            LigandBox: D02291
            NIKKAJI: J50.041K
ATOM        11
            1   C8x C    14.9800  -16.8700
            2   C8x C    14.9800  -15.4700
            3   C8x C    16.2400  -14.7700
            4   C8y C    17.4300  -15.4700
            5   C8x C    17.4300  -16.8700
            6   C8x C    16.2400  -17.5700
            7   C1b C    18.6200  -14.7700
            8   C1c C    19.8800  -15.4700
            9   N1b N    21.0700  -14.7700
            10  C1a C    22.2600  -15.4700
            11  C1a C    19.8800  -16.8700
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Down
///
ENTRY       D02292                      Drug
NAME        Gallamine triethiodide (USP);
            Flaxedil (TN)
FORMULA     C30H60N3O3. 3I
EXACT_MASS  891.1769
MOL_WEIGHT  891.5291
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC02
EFFICACY    Neuromuscular blocking agent
TARGET      CHRM2 [HSA:1129] [KO:K04130]
            ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 65-29-2
            PubChem: 7849351
            LigandBox: D02292
            NIKKAJI: J231.272G
ATOM        39
            1   X   I    27.5305  -15.6275 #-
            2   C8x C    16.9947  -18.1922
            3   C8x C    16.9947  -19.5785
            4   C8y C    18.1952  -20.2716
            5   C8y C    19.3958  -19.5785
            6   C8y C    19.3958  -18.1922
            7   C8x C    18.1952  -17.4990
            8   O2a O    20.6149  -17.0029
            9   O2a O    20.6149  -20.7677
            10  C1b C    21.8083  -17.6918
            11  C1b C    22.9790  -17.0157
            12  N1d N    24.1613  -17.6983 #+
            13  C1b C    21.8083  -20.0788
            14  C1b C    22.9790  -20.7550
            15  N1d N    24.1613  -20.0724 #+
            16  C1b C    24.1613  -16.3120
            17  C1a C    22.9444  -15.6091
            18  C1b C    25.3619  -17.0051
            19  C1a C    25.3619  -15.6188
            20  C1b C    25.3619  -18.3914
            21  C1a C    26.5624  -17.6983
            22  C1b C    24.1613  -21.4587
            23  C1a C    22.9444  -22.1617
            24  C1b C    25.3619  -19.3793
            25  C1a C    26.5624  -20.0724
            26  C1b C    25.3619  -20.7656
            27  C1a C    25.3619  -22.1519
            28  O2a O    18.1952  -21.6577
            29  C1b C    19.3791  -22.3414
            30  C1b C    19.3793  -23.7371
            31  N1d N    20.5589  -24.4183 #+
            32  C1b C    21.7322  -23.7409
            33  C1b C    20.5591  -25.8165
            34  C1a C    19.3366  -26.5228
            35  C1b C    21.7595  -25.1114
            36  C1a C    21.7595  -26.4977
            37  C1a C    22.9131  -24.4228
            38  X   I    27.5999  -22.2125 #-
            39  X   I    20.8763  -27.6883 #-
BOND        36
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   12  16 1
            16   16  17 1
            17   12  18 1
            18   18  19 1
            19   12  20 1
            20   20  21 1
            21   15  22 1
            22   22  23 1
            23   15  24 1
            24   24  25 1
            25   15  26 1
            26   26  27 1
            27    4  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33   33  34 1
            34   31  35 1
            35   35  36 1
            36   32  37 1
///
ENTRY       D02293                      Drug
NAME        Calcium ascorbate (USP)
FORMULA     (C6H7O6)2. 2H2O. Ca
EXACT_MASS  426.0322
MOL_WEIGHT  426.3409
REMARK      ATC code: A11GB01
            Chemical structure group: DG00126
            Product (DG00126): D00018<JP/US>
EFFICACY    Supplement (vitamin C)
INTERACTION  
DBLINKS     CAS: 5743-28-2
            PubChem: 7849352
            LigandBox: D02293
            NIKKAJI: J203.669J
ATOM        27
            1   C2y C    13.6902  -15.3857
            2   C1y C    13.2543  -14.0545
            3   O7x O    14.3905  -13.2282
            4   C7x C    15.5267  -14.0545
            5   C2y C    15.0909  -15.3857
            6   O6a O    16.8594  -13.6234
            7   O1a O    15.9129  -16.5198
            8   O1a O    12.8684  -16.5198 #-
            9   C1c C    12.0490  -13.3484
            10  C1b C    10.8394  -14.0487
            11  O1a O     9.6298  -13.3484
            12  O1a O    12.0528  -11.9478
            13  Z   Ca   19.1583  -14.3246 #2+
            14  O0  O    23.4805  -14.1832
            15  C2y C    13.6902  -15.3857
            16  C2y C    15.0909  -15.3857
            17  O1a O    15.9129  -16.5198
            18  C7x C    15.5267  -14.0545
            19  O6a O    16.8594  -13.6234
            20  O7x O    14.3905  -13.2282
            21  C1y C    13.2543  -14.0545
            22  C1c C    12.0490  -13.3484
            23  C1b C    10.8394  -14.0487
            24  O1a O     9.6298  -13.3484
            25  O1a O    12.0528  -11.9478
            26  O1a O    12.8684  -16.5198 #-
            27  O0  O    23.4805  -14.1832
BOND        24
            1     5   1 2
            2     4   6 2
            3     5   7 1
            4     1   8 1
            5     2   9 1
            6     1   2 1
            7     9  10 1
            8     2   3 1
            9    10  11 1
            10    3   4 1
            11    9  12 1 #Down
            12    4   5 1
            13   16  15 2
            14   18  19 2
            15   16  17 1
            16   15  26 1
            17   21  22 1
            18   15  21 1
            19   22  23 1
            20   21  20 1
            21   23  24 1
            22   20  18 1
            23   22  25 1 #Down
            24   18  16 1
BRACKET     1     8.4000  -17.5700    8.4000  -11.0600
            1    17.6400  -11.0600   17.6400  -17.5700
            1  2
  ORIGINAL  1    1   5   7   4   6   3   2  13   9  10  11  12   8
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28
            2    21.9100  -15.1200   21.9100  -13.2300
            2    24.0100  -13.2300   24.0100  -15.1200
            2  2
  ORIGINAL  2   15
  REPEAT    2   29
///
ENTRY       D02294                      Drug
NAME        Denatonium benzoate (NF);
            Bitrex (TN)
FORMULA     C21H29N2O. C7H5O2. H2O
EXACT_MASS  464.2675
MOL_WEIGHT  464.5964
EFFICACY    Pharmaceutic aid (alcohol denaturant)
COMMENT     Bittering agent
DBLINKS     CAS: 86398-53-0
            PubChem: 7849353
            LigandBox: D02294
ATOM        34
            1   C8x C    22.1900  -16.3800
            2   C8x C    22.1900  -14.9800
            3   C8y C    23.3800  -14.2800
            4   C8y C    24.6400  -14.9800
            5   C8y C    24.6400  -16.3800
            6   C8x C    23.3800  -17.0800
            7   C1a C    25.8300  -17.0800
            8   C1a C    23.3800  -12.8800
            9   N1b N    25.8300  -14.2800
            10  C5a C    27.0200  -14.9800
            11  C1b C    28.2800  -14.2800
            12  N1d N    29.4700  -14.9800 #+
            13  C1b C    30.6600  -14.2800
            14  C8y C    31.9200  -14.9800
            15  O5a O    27.0200  -16.3800
            16  C8x C    33.1100  -14.2800
            17  C8x C    34.3000  -14.9800
            18  C8x C    34.3000  -16.3800
            19  C8x C    33.1100  -17.0800
            20  C8x C    31.9200  -16.3800
            21  C1b C    29.4700  -13.5800
            22  C1a C    30.6824  -12.8800
            23  C1b C    29.4700  -16.3800
            24  C1a C    30.6824  -17.0800
            25  C8y C    36.4002  -14.2465
            26  C8x C    35.1905  -14.9378
            27  C8x C    37.6164  -14.9378
            28  C6a C    36.3939  -12.8511
            29  C8x C    35.1905  -16.3461
            30  C8x C    37.6164  -16.3461
            31  O6a O    37.5971  -12.1534 #-
            32  O6a O    35.1840  -12.1599
            33  C8x C    36.4002  -17.0565
            34  O0  O    37.1700  -18.4800
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   12  21 1
            23   21  22 1
            24   12  23 1
            25   23  24 1
            26   25  26 2
            27   25  27 1
            28   25  28 1
            29   26  29 1
            30   27  30 2
            31   28  31 1
            32   28  32 2
            33   29  33 2
            34   30  33 1
///
ENTRY       D02295                      Drug
NAME        Povidone (JP18/USP/INN);
            Polyvinylpyrrolidone;
            Vinisil (TN)
FORMULA     (C6H9NO)n
REMARK      Same as: C19509
EFFICACY    Pharmaceutic aid (dispersing, suspending)
DBLINKS     CAS: 9003-39-8
            PubChem: 7849354
            ChEBI: 53248
ATOM        10
            1   C1x C    17.0800  -11.2000
            2   C1x C    18.4800  -11.2000
            3   C5x C    18.9126   -9.8685
            4   N1y N    17.7800   -9.0456
            5   C1x C    16.6474   -9.8685
            6   O5x O    20.2322   -9.4397
            7   C1b C    17.7800   -7.6300
            8   Z   *    14.0476   -6.9300
            9   C1a C    18.9924   -6.9300
            10  Z   *    22.2879   -7.6204
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
BRACKET     1    15.7500  -11.6900   15.7500   -6.2300
            1    21.0000   -6.2300   21.0000  -11.6900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9
  REPEAT    1 
///
ENTRY       D02296                      Drug
NAME        Isopropyl myristate (NF);
            Estergel (TN)
FORMULA     C17H34O2
EXACT_MASS  270.2559
MOL_WEIGHT  270.4507
EFFICACY    Pharmaceutic aid (emollient)
DBLINKS     CAS: 110-27-0
            PubChem: 7849355
            LigandBox: D02296
            NIKKAJI: J10.110I
ATOM        19
            1   O6a O    26.0160  -16.0990
            2   C7a C    26.0160  -17.4989
            3   O7a O    24.8036  -18.1989
            4   C1c C    23.5906  -17.4985
            5   C1a C    22.3774  -18.1991
            6   C1a C    23.5906  -16.0990
            7   C1b C    27.2284  -18.1989
            8   C1b C    28.4407  -17.4989
            9   C1a C    29.8631  -18.1989
            10  C1b C    27.2284  -18.1989
            11  C1b C    28.4407  -17.4989
            12  C1b C    27.2284  -18.1989
            13  C1b C    28.4407  -17.4989
            14  C1b C    27.2284  -18.1989
            15  C1b C    28.4407  -17.4989
            16  C1b C    27.2284  -18.1989
            17  C1b C    28.4407  -17.4989
            18  C1b C    27.2284  -18.1989
            19  C1b C    28.4407  -17.4989
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     2   7 1
            7     7   8 1
            8     8  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19   9 1
BRACKET     1    27.0900  -19.1800   27.0900  -17.2200
            1    28.4900  -17.2200   28.4900  -19.1800
            1  6
  ORIGINAL  1    7   8
  REPEAT    1   10  11  12  13  14  15  16  17  18  19
///
ENTRY       D02297            Mixture   Drug
NAME        Emtricitabine and tenofovir disoproxil;
            Truvada (TN)
COMPONENT   Emtricitabine [DR:D01199], (Tenofovir disoproxil fumarate [DR:D01982] | Tenofovir disoproxil phosphate [DR:D10834])
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR03
            Product: D02297<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 7849356
///
ENTRY       D02298                      Drug
NAME        Dimethisterone (JAN/USAN)
FORMULA     C23H32O2. H2O
EXACT_MASS  358.2508
MOL_WEIGHT  358.5143
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 41354-30-7
            PubChem: 7849357
            LigandBox: D02298
            NIKKAJI: J244.495J
ATOM        26
            1   C1y C    29.0193  -16.2082
            2   C1y C    30.2270  -15.5114
            3   C1y C    27.8578  -15.5114
            4   C1x C    29.0193  -17.5554
            5   C1z C    30.2270  -14.1640
            6   C1x C    32.5963  -15.5114
            7   C1z C    26.6500  -16.2082
            8   C1x C    27.8578  -14.1640
            9   C1y C    27.8578  -18.2523
            10  C1z C    31.4349  -13.5137
            11  C1x C    29.0657  -13.4672
            12  C1a C    30.2270  -12.7475
            13  C1x C    32.5963  -14.2105
            14  C2y C    26.6500  -17.5554
            15  C1x C    25.4885  -15.5114
            16  C1a C    26.6500  -14.8843
            17  C1a C    27.8810  -19.6459
            18  C3b C    32.5500  -12.7240
            19  O1a O    31.4349  -11.8399
            20  C2x C    25.4885  -18.2523
            21  C1x C    24.2807  -16.2082
            22  C3b C    33.6649  -11.9341
            23  C5x C    24.2807  -17.5554
            24  O5x O    23.1192  -18.2523
            25  C1a C    34.8774  -11.2341
            26  O0  O    37.1989  -14.9539
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1 #Down
            17   10  18 1 #Down
            18   10  19 1 #Up
            19   14  20 2
            20   15  21 1
            21   18  22 3
            22   20  23 1
            23   23  24 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   21  23 1
            28   22  25 1
///
ENTRY       D02299                      Drug
NAME        Cefazolin (USP)
FORMULA     C14H14N8O4S3
EXACT_MASS  454.03
MOL_WEIGHT  454.5072
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C06880
            ATC code: J01DB04
            Chemical structure group: DG00550
            Product (DG00550): D00905<JP/US> D02226<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 25953-19-9
            PubChem: 7849358
            ChEBI: 474053
            LigandBox: D02299
            NIKKAJI: J17.146H
ATOM        29
            1   C1y C    26.5506  -19.9440
            2   N1y N    26.5506  -21.3376
            3   C2y C    27.7577  -22.0343
            4   C2y C    28.9647  -21.3376
            5   C1x C    28.9647  -19.9440
            6   S2x S    27.7577  -19.2471
            7   C1y C    25.1568  -19.9440
            8   C5x C    25.1568  -21.3376
            9   N1b N    23.9500  -19.2471
            10  C5a C    22.7428  -19.9440
            11  O5a O    22.7428  -21.3376
            12  O5x O    23.9500  -22.0343
            13  C1b C    21.5358  -19.2471
            14  C1b C    30.1902  -22.0455
            15  C6a C    27.7577  -23.4279
            16  O6a O    26.5338  -24.1347
            17  O6a O    28.9477  -24.1152
            18  N4y N    20.3094  -19.9556
            19  S2a S    31.4021  -21.3460
            20  C8y C    32.6088  -22.0430
            21  N5x N    33.0139  -23.4442
            22  N5x N    34.4082  -23.4044
            23  C8y C    34.8678  -22.0877
            24  S2x S    33.7574  -21.2437
            25  C1a C    36.2618  -22.0877
            26  C8x C    19.1595  -19.1458
            27  N5x N    18.0294  -19.9895
            28  N5x N    18.4825  -21.3250
            29  N5x N    19.8926  -21.3069
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1
///
ENTRY       D02300                      Drug
NAME        Adenosine triphosphate disodium hydrate (JAN);
            Adenosine triphosphate disodium trihydrate;
            Adenosine 5'-triphosphate disodium;
            ATP (TN)
FORMULA     C10H14N5Na2O13P3. 3H2O
EXACT_MASS  604.9913
MOL_WEIGHT  605.1905
REMARK      Therapeutic category: 3992
            ATC code: C01EB10
            Chemical structure group: DG00243
            Product (DG00243): D00045<JP/US> D02300<JP>
EFFICACY    Antivertigo, Metabolic enhancer
TARGET      ADORA [HSA:134 135 136 140] [KO:K04265 K04266 K04267 K04268]
INTERACTION  
DBLINKS     PubChem: 7849359
ATOM        36
            1   N4y N    26.7064  -14.6180
            2   C8y C    27.7806  -15.3653
            3   C1y C    25.3987  -15.0383
            4   C8x C    27.1734  -13.2169
            5   C8y C    28.9949  -14.4779
            6   N5x N    27.9207  -16.8131
            7   O2x O    24.2778  -14.1977
            8   C1y C    24.9784  -16.2994
            9   N5x N    28.6213  -13.2636
            10  C8y C    30.2560  -15.0383
            11  C8x C    29.2284  -17.3736
            12  C1y C    23.1569  -14.9917
            13  C1y C    23.6238  -16.2994
            14  O1a O    25.7723  -17.4202
            15  N5x N    30.4427  -16.4862
            16  N1a N    31.3768  -14.1977
            17  C1b C    21.8491  -14.5713
            18  O1a O    23.1569  -17.6071
            19  O2b O    20.8216  -15.5054
            20  P1b P    19.4205  -15.5054
            21  O2c O    18.0193  -15.5054
            22  O1c O    19.4205  -16.9065
            23  O1c O    19.4205  -14.1043
            24  P1b P    16.6182  -15.5054
            25  O2c O    15.2171  -15.5054
            26  O1c O    16.6182  -16.9065
            27  O1c O    16.6182  -14.1043
            28  P1b P    13.8160  -15.5054
            29  O2b O    13.8160  -16.9065
            30  O2b O    12.4149  -15.5286
            31  O1c O    13.8160  -14.1043
            32  Z   Na   11.7489  -14.2808
            33  Z   Na   12.6075  -17.6043
            34  O0  O    35.4406  -16.8121
            35  O0  O    35.4406  -16.8121
            36  O0  O    35.4406  -16.8121
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
            34   30  32 1
            35   29  33 1
BRACKET     1    33.4600  -17.6400   33.4600  -15.9600
            1    35.9800  -15.9600   35.9800  -17.6400
            1  3
  ORIGINAL  1   34
  REPEAT    1   35  36
///
ENTRY       D02301                      Drug
NAME        Oxolinic acid (USAN/INN);
            OA;
            Aqualinic (TN)
FORMULA     C13H11NO5
EXACT_MASS  261.0637
MOL_WEIGHT  261.2301
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      Same as: C11342
            ATC code: J01MB05
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 14698-29-4
            PubChem: 7849360
            ChEBI: 138856
            PDB-CCD: OXI
            LigandBox: D02301
            NIKKAJI: J8.514F
ATOM        19
            1   C8y C    24.8444  -17.3324
            2   C8y C    24.8444  -15.9795
            3   N4y N    26.0572  -18.0321
            4   C8x C    23.6315  -18.0321
            5   C8x C    23.6315  -15.2332
            6   C8y C    26.0572  -15.2332
            7   C8x C    27.2701  -17.3324
            8   C1b C    26.0572  -19.4782
            9   C8y C    22.4186  -17.3324
            10  C8y C    22.4186  -15.9795
            11  C8y C    27.2701  -15.9795
            12  O5x O    26.0572  -13.8803
            13  O2x O    21.1125  -17.7988
            14  O2x O    21.1125  -15.5131
            15  C6a C    28.4830  -15.2332
            16  C1x C    20.2728  -16.6793
            17  O6a O    28.4830  -13.9270
            18  O6a O    29.7892  -15.9795
            19  C1a C    24.8444  -20.1779
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18    7  11 2
            19    9  10 1
            20   14  16 1
            21    8  19 1
///
ENTRY       D02302                      Drug
NAME        Flumequine (USAN/INN);
            FLM;
            Apurone (TN)
FORMULA     C14H12FNO3
EXACT_MASS  261.0801
MOL_WEIGHT  261.2484
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      ATC code: J01MB07
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
INTERACTION  
DBLINKS     CAS: 42835-25-6
            PubChem: 7849361
            ChEBI: 85267
            LigandBox: D02302
            NIKKAJI: J16.025C
ATOM        19
            1   C8y C    20.2285  -19.3417
            2   C8y C    20.2285  -17.9420
            3   C8x C    19.0163  -17.2421
            4   C8y C    17.8041  -17.9420
            5   C8x C    17.8041  -19.3417
            6   C8y C    19.0163  -20.0416
            7   N4y N    21.4408  -20.0416
            8   C8x C    22.6530  -19.3417
            9   C8y C    22.6530  -17.9420
            10  C8y C    21.4408  -17.2421
            11  O5x O    21.4408  -15.8423
            12  C6a C    23.8666  -17.2414
            13  O6a O    25.0802  -17.9420
            14  O6a O    23.8666  -15.8423
            15  C1x C    19.0163  -21.4414
            16  C1x C    20.2285  -22.1413
            17  C1y C    21.4408  -21.4414
            18  X   F    16.5905  -17.2414
            19  C1a C    22.6537  -22.1417
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   17   7 1
            20    4  18 1
            21   17  19 1
///
ENTRY       D02303                      Drug
NAME        Miloxacin (INN)
FORMULA     C12H9NO6
EXACT_MASS  263.043
MOL_WEIGHT  263.203
CLASS       Antibacterial
             DG01550  Quinolone
EFFICACY    Antibacterial (veterinary)
COMMENT     Quinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 37065-29-5
            PubChem: 7849362
            LigandBox: D02303
            NIKKAJI: J19.948F
ATOM        19
            1   C8y C    21.9794  -16.5427
            2   C8y C    21.9794  -15.1428
            3   C8x C    20.7670  -14.4428
            4   C8y C    19.5546  -15.1428
            5   C8y C    19.5546  -16.5427
            6   C8x C    20.7670  -17.2427
            7   N4y N    23.1917  -17.2427
            8   C8x C    24.4041  -16.5427
            9   C8y C    24.4041  -15.1428
            10  C8y C    23.1917  -14.4428
            11  C6a C    25.6178  -14.4421
            12  O6a O    26.8315  -15.1428
            13  O6a O    25.6178  -13.0429
            14  O5x O    23.1917  -13.0429
            15  O2a O    23.1917  -18.6426
            16  C1a C    21.9801  -19.3422
            17  O2x O    18.2232  -14.7102
            18  C1x C    17.4003  -15.8428
            19  O2x O    18.2232  -16.9754
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   10  14 2
            16    7  15 1
            17   15  16 1
            18    4  17 1
            19   17  18 1
            20   18  19 1
            21    5  19 1
///
ENTRY       D02304                      Drug
NAME        Lysine (USAN/INN);
            L-Lysine
FORMULA     C6H14N2O2
EXACT_MASS  146.1055
MOL_WEIGHT  146.1876
REMARK      Same as: C00047
            ATC code: B05XB03
EFFICACY    Supplement (lysine)
DBLINKS     CAS: 56-87-1
            PubChem: 7849363
            ChEBI: 18019
            PDB-CCD: LYS
            LigandBox: D02304
            NIKKAJI: J9.176F
ATOM        10
            1   C1c C    23.8453  -19.4262
            2   C1b C    25.0605  -18.7484
            3   C6a C    22.6943  -18.6783
            4   N1a N    23.8862  -20.8342
            5   C1b C    26.2700  -19.4613
            6   O6a O    21.4673  -19.3620
            7   O6a O    22.6942  -17.2759
            8   C1b C    27.4972  -18.7775
            9   C1b C    28.7067  -19.4964
            10  N1a N    29.9336  -18.8126
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       D02305                      Drug
NAME        Rosoxacin (USAN/INN);
            ROS;
            Roxadyl (TN)
FORMULA     C17H14N2O3
EXACT_MASS  294.1004
MOL_WEIGHT  294.3047
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      ATC code: J01MB01
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 40034-42-2
            PubChem: 7849364
            ChEBI: 131715
            LigandBox: D02305
            NIKKAJI: J16.414C
ATOM        22
            1   C8y C    22.7013  -16.4943
            2   C8y C    22.7013  -15.0945
            3   C8x C    21.4891  -14.3947
            4   C8x C    20.2769  -15.0945
            5   C8y C    20.2769  -16.4943
            6   C8x C    21.4891  -17.1942
            7   N4y N    23.9136  -17.1942
            8   C8x C    25.1257  -16.4943
            9   C8y C    25.1257  -15.0945
            10  C8y C    23.9136  -14.3947
            11  O5x O    23.9136  -12.9949
            12  C6a C    26.3393  -14.3939
            13  O6a O    27.5529  -15.0945
            14  O6a O    26.3393  -12.9949
            15  C1b C    23.9136  -18.5939
            16  C1a C    22.7020  -19.2934
            17  C8y C    19.0633  -17.1949
            18  C8x C    17.8498  -16.4943
            19  C8x C    16.6376  -17.1942
            20  N5x N    16.6376  -18.5939
            21  C8x C    17.8511  -19.2945
            22  C8x C    19.0633  -18.5946
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    7  15 1
            17   15  16 1
            18    5  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       D02306                      Drug
NAME        Pefloxacin (USAN/INN);
            PFLX
FORMULA     C17H20FN3O3
EXACT_MASS  333.1489
MOL_WEIGHT  333.3574
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA03
            Chemical structure group: DG00618
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 70458-92-3
            PubChem: 7849365
            ChEBI: 50199
            LigandBox: D02306
            NIKKAJI: J283.181C
ATOM        24
            1   C8y C    23.3537  -16.5170
            2   C8y C    23.3537  -15.1174
            3   C8x C    22.1406  -14.4175
            4   C8y C    20.9276  -15.1174
            5   C8y C    20.9276  -16.5170
            6   C8x C    22.1406  -17.2169
            7   N4y N    24.5658  -17.2169
            8   C8x C    25.7779  -16.5170
            9   C8y C    25.7779  -15.1174
            10  C8y C    24.5658  -14.4175
            11  O5x O    24.5658  -13.0178
            12  C6a C    26.9915  -14.4167
            13  O6a O    28.2050  -15.1174
            14  O6a O    26.9915  -13.0178
            15  X   F    19.7155  -14.4173
            16  N1y N    19.7155  -17.2171
            17  C1x C    18.5024  -16.5169
            18  C1x C    17.2904  -17.2170
            19  N1y N    17.2906  -18.6167
            20  C1x C    18.5037  -19.3168
            21  C1x C    19.7157  -18.6168
            22  C1a C    16.0770  -19.3176
            23  C1b C    24.5658  -18.6166
            24  C1a C    23.3543  -19.3160
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    4  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    7  23 1
            26   23  24 1
///
ENTRY       D02307                      Drug
NAME        Pefloxacin mesylate (USAN)
FORMULA     C17H20FN3O3. CH4SO3
EXACT_MASS  429.137
MOL_WEIGHT  429.4631
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA03
            Chemical structure group: DG00618
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 70458-95-6
            PubChem: 7849366
            ChEBI: 50194
            LigandBox: D02307
            NIKKAJI: J290.750J
ATOM        29
            1   C8y C    20.0392  -16.5394
            2   C8y C    20.0392  -15.1398
            3   C8x C    18.8263  -14.4401
            4   C8y C    17.6134  -15.1398
            5   C8y C    17.6134  -16.5394
            6   C8x C    18.8263  -17.2391
            7   N4y N    21.2522  -17.2391
            8   C8x C    22.4651  -16.5394
            9   C8y C    22.4651  -15.1398
            10  C8y C    21.2522  -14.4401
            11  O5x O    21.2522  -13.0405
            12  C6a C    23.6780  -14.4401
            13  O6a O    24.8910  -15.1398
            14  O6a O    23.6780  -13.0405
            15  X   F    16.4005  -14.4401
            16  N1y N    16.4005  -17.2391
            17  C1x C    15.1876  -16.5394
            18  C1x C    13.9747  -17.2391
            19  N1y N    13.9747  -18.6387
            20  C1x C    15.1876  -19.3384
            21  C1x C    16.4005  -18.6387
            22  C1a C    12.7617  -19.3384
            23  C1b C    21.2522  -18.6387
            24  C1a C    20.0392  -19.3384
            25  S4a S    30.1625  -16.3994
            26  O1d O    31.5621  -16.3994
            27  C1a C    28.7630  -16.3994
            28  O1d O    30.1625  -14.9999
            29  O1d O    30.1625  -17.7990
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    4  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    7  23 1
            26   23  24 1
            27   25  26 1
            28   25  27 1
            29   25  28 2
            30   25  29 2
///
ENTRY       D02308                      Drug
NAME        Fumaric acid (NF)
FORMULA     C4H4O4
EXACT_MASS  116.011
MOL_WEIGHT  116.0722
REMARK      Same as: C00122
            ATC code: D05AX01
EFFICACY    Antipsoriatic, Pharmaceutic aid (acidifier)
DBLINKS     CAS: 110-17-8
            PubChem: 7849367
            ChEBI: 18012
            PDB-CCD: FUM
            LigandBox: D02308
            NIKKAJI: J2.880K
ATOM        8
            1   C6a C    20.4874  -15.2591
            2   C2b C    21.6984  -15.9611
            3   O6a O    19.2764  -15.9611
            4   O6a O    20.4874  -13.8610
            5   C2b C    22.9151  -15.2591
            6   C6a C    24.1261  -15.9611
            7   O6a O    25.3371  -15.2591
            8   O6a O    24.1261  -17.3592
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       D02309                      Drug
NAME        Methyl alcohol (NF);
            Methanol
FORMULA     CH4O
EXACT_MASS  32.0262
MOL_WEIGHT  32.0419
REMARK      Same as: C00132
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 67-56-1
            PubChem: 7849368
            ChEBI: 17790
            PDB-CCD: MOH
            LigandBox: D02309
            NIKKAJI: J2.364G
ATOM        2
            1   C1a C    21.3500  -14.0700
            2   O1a O    22.7500  -14.0700
BOND        1
            1     1   2 1
///
ENTRY       D02310                      Drug
NAME        Propionic acid (NF)
FORMULA     C3H6O2
EXACT_MASS  74.0368
MOL_WEIGHT  74.0785
REMARK      Same as: C00163
EFFICACY    Antibacterial, Pharmaceutic aid (acidifying agent)
DBLINKS     CAS: 79-09-4
            PubChem: 7849369
            ChEBI: 30768
            PDB-CCD: PPI
            LigandBox: D02310
            NIKKAJI: J1.963A
ATOM        5
            1   C6a C    24.7608  -18.7832
            2   C1b C    25.9723  -19.4856
            3   O6a O    23.5492  -19.4856
            4   O6a O    24.7608  -17.3845
            5   C1a C    27.1839  -18.7832
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       D02311                      Drug
NAME        Acetone (NF);
            2-Propanone;
            Acetone (TN)
FORMULA     C3H6O
EXACT_MASS  58.0419
MOL_WEIGHT  58.0791
CLASS       Metabolizing enzyme substrate
             DG02855  CYP2E1 substrate
REMARK      Same as: C00207
EFFICACY    Pharmaceutic aid (solvent)
METABOLISM  Enzyme: CYP2E1 [HSA:1571]
DBLINKS     CAS: 67-64-1
            PubChem: 7849370
            ChEBI: 15347
            PDB-CCD: ACN
            LigandBox: D02311
            NIKKAJI: J2.365E
ATOM        4
            1   C5a C    24.6171  -15.7736
            2   C1a C    23.4072  -16.4752
            3   C1a C    25.8269  -16.4752
            4   O5a O    24.6171  -14.3708
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D02312                      Drug
NAME        Methylene blue (USP);
            Methylthioninium chloride;
            Methylthioninium chloride proveblue (TN)
FORMULA     C16H18N3S. 3H2O. Cl
EXACT_MASS  373.1227
MOL_WEIGHT  373.8981
CLASS       Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02892  CYP2B6 inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
REMARK      ATC code: V03AB17 V04CG05
            Chemical structure group: DG01156
            Product (DG01156): D02312<US> D10537<JP>
EFFICACY    Antimethemoglobinemic, Antidote (to cyanide poisoning)
  DISEASE   Methemoglobinemia [DS:H00235]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
DBLINKS     CAS: 7220-79-3
            PubChem: 7849371
            LigandBox: D02312
            NIKKAJI: J244.741J
ATOM        24
            1   C8y C    21.0700  -14.3500
            2   C8y C    21.0700  -15.7500
            3   S2x S    22.2824  -16.4500 #+
            4   C8y C    23.4949  -15.7500
            5   C8y C    23.4949  -14.3500
            6   N5x N    22.2824  -13.6500
            7   C8x C    24.7073  -16.4500
            8   C8y C    25.9197  -15.7500
            9   C8x C    25.9197  -14.3500
            10  C8x C    24.7073  -13.6500
            11  C8x C    19.8576  -13.6500
            12  C8x C    18.6451  -14.3500
            13  C8y C    18.6451  -15.7500
            14  C8x C    19.8576  -16.4500
            15  N1c N    27.1173  -16.4415
            16  C1a C    28.3056  -15.7555
            17  C1a C    27.1174  -17.8497
            18  N1c N    17.4140  -16.4610
            19  C1a C    16.2088  -15.7653
            20  C1a C    17.4143  -17.8499
            21  X   Cl   22.3300  -18.0600 #-
            22  O0  O    33.7400  -16.1700
            23  O0  O    33.7400  -16.1700
            24  O0  O    33.7400  -16.1700
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    8  15 1
            18   15  16 1
            19   15  17 1
            20   13  18 1
            21   18  19 1
            22   18  20 1
BRACKET     1    31.7800  -16.8700   31.7800  -15.1900
            1    34.3700  -15.1900   34.3700  -16.8700
            1  3
  ORIGINAL  1   22
  REPEAT    1   23  24
///
ENTRY       D02313                      Drug
NAME        Nitric acid (NF);
            Nitrate
FORMULA     HNO3
EXACT_MASS  62.9956
MOL_WEIGHT  63.0128
REMARK      Same as: C00244
EFFICACY    Pharmaceutic aid (acidifying agent)
DBLINKS     CAS: 7697-37-2
            PubChem: 7849372
            ChEBI: 48107
            LigandBox: D02313
            NIKKAJI: J2.734K
ATOM        4
            1   N2b N    30.3631  -19.0758 #+
            2   O3a O    30.3572  -17.6799
            3   O3a O    31.7123  -19.4380 #-
            4   O1b O    29.0081  -19.4380
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       D02314                      Drug
NAME        Benzaldehyde (NF)
FORMULA     C7H6O
EXACT_MASS  106.0419
MOL_WEIGHT  106.1219
REMARK      Same as: C00261
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     CAS: 100-52-7
            PubChem: 7849373
            ChEBI: 17169
            PDB-CCD: HBX
            LigandBox: D02314
            NIKKAJI: J4.010J
ATOM        8
            1   C8y C    21.2198  -16.9894
            2   C8x C    20.0142  -17.6821
            3   C8x C    22.4450  -17.6821
            4   C4a C    21.2135  -15.5911
            5   C8x C    20.0142  -19.0931
            6   C8x C    22.4450  -19.0931
            7   O4a O    22.4194  -14.8921
            8   C8x C    21.2198  -19.8113
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     6   8 1
///
ENTRY       D02315                      Drug
NAME        Oleic acid (NF)
FORMULA     C18H34O2
EXACT_MASS  282.2559
MOL_WEIGHT  282.4614
REMARK      Same as: C00712
EFFICACY    Pharmaceutic aid (emulsifying)
INTERACTION  
DBLINKS     CAS: 112-80-1
            PubChem: 7849374
            ChEBI: 16196
            PDB-CCD: OLA
            LigandBox: D02315
            NIKKAJI: J2.460K
ATOM        20
            1   C1b C    27.0255  -20.1232
            2   C1b C    28.2352  -20.8268
            3   C1b C    25.8156  -20.8268
            4   C2b C    29.4511  -20.1232
            5   C1b C    24.5997  -20.1232
            6   C2b C    30.8524  -20.1232
            7   C1b C    23.3961  -20.8268
            8   C1b C    32.0622  -20.8268
            9   C1b C    22.1862  -20.1232
            10  C1b C    33.2719  -20.1232
            11  C1b C    20.9766  -20.8268
            12  C1b C    34.4878  -20.8268
            13  C6a C    19.7667  -20.1232
            14  C1b C    35.6914  -20.1232
            15  O6a O    18.5568  -20.8268
            16  O6a O    19.7667  -18.7219
            17  C1b C    36.9013  -20.8268
            18  C1b C    38.1112  -20.1232
            19  C1b C    39.3208  -20.8268
            20  C1a C    40.5307  -20.1232
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       D02316                      Drug
NAME        Pectin (USP)
FORMULA     (C26H36O24)n
REMARK      Same as: C00714 G10591
            ATC code: A07BC01
EFFICACY    Pharmaceutic aid (suspending), Protectant
DBLINKS     CAS: 9000-69-5
            PubChem: 7849375
            ChEBI: 17309
            NIKKAJI: J203.740H
ATOM        52
            1   C1y C    21.4141  -16.7721
            2   C1y C    21.4141  -15.5402
            3   O2a O    19.0671  -17.9964
            4   C1y C    22.4782  -17.3916
            5   O2x O    22.4782  -14.9281
            6   C7a C    20.3427  -14.9281
            7   C1y C    16.4373  -17.0563
            8   C1y C    23.5423  -16.7721
            9   O1a O    22.4782  -18.6161
            10  C1y C    23.5423  -15.5402
            11  O7a O    20.3734  -13.6891
            12  O6a O    19.2784  -15.5402
            13  O2x O    15.3585  -17.6684
            14  C1y C    16.4373  -15.8245
            15  O1a O    24.4897  -17.6101
            16  O2a O    25.7464  -14.7093
            17  C1y C    14.2871  -17.0563
            18  C1y C    15.3585  -15.2050
            19  O1a O    17.5014  -15.2050
            20  C1y C    27.9388  -15.4818
            21  C1y C    14.2871  -15.8245
            22  C6a C    13.2377  -17.6684
            23  O1a O    15.3585  -13.9731
            24  C1y C    27.9388  -16.7209
            25  C1y C    29.0102  -14.8698
            26  O2a O    12.0714  -14.8040
            27  O6a O    12.2975  -16.7346
            28  O2x O    29.0102  -17.3404
            29  C6a C    26.8748  -17.3404
            30  C1y C    30.0671  -15.4965
            31  O1a O    29.0102  -13.6525
            32  C1y C     9.8774  -15.8900
            33  C1y C    30.0671  -16.7209
            34  O6a O    25.9272  -16.4065
            35  O1a O    31.1386  -14.8698
            36  O2x O     8.7986  -15.2705
            37  C1y C     9.8774  -17.1218
            38  C1y C     7.7271  -15.8900
            39  C1y C     8.7986  -17.7414
            40  O1a O    10.9998  -17.9602
            41  C1x C     7.7271  -17.1218
            42  C7a C     6.6631  -15.2705
            43  O1a O     8.7986  -18.9586
            44  Z   *     3.5344  -18.3788
            45  O7a O     6.6631  -14.0388
            46  O6a O     5.5989  -15.8900
            47  C1a C    21.5872  -13.0283
            48  O6a O    26.8748  -18.7404
            49  O6a O    13.2377  -19.0684
            50  C1a C     7.8523  -13.3527
            51  O1a O    31.3104  -17.4335
            52  Z   *    33.2068  -16.5276
BOND        55
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   20  16 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1 #Down
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   25  30 1
            30   25  31 1 #Down
            31   32  26 1 #Down
            32   28  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   32  36 1
            36   32  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 2
            46    8  10 1
            47   18  21 1
            48   30  33 1
            49   39  41 1
            50   11  47 1
            51   29  48 2
            52   22  49 2
            53   45  50 1
            54   33  51 1 #Up
            55   51  52 1
BRACKET     1     4.9000  -19.6700    4.9000  -12.6700
            1    32.2000  -12.6700   32.2000  -19.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  45  46  47  48  49
            1   50  51
  REPEAT    1 
///
ENTRY       D02317                      Drug
NAME        Tosufloxacin (USAN)
FORMULA     C19H15F3N4O3
EXACT_MASS  404.1096
MOL_WEIGHT  404.3426
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA22
            Chemical structure group: DG01217
            Product (DG01217): D01996<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 100490-36-6
            PubChem: 7849376
            ChEBI: 77573
            LigandBox: D02317
            NIKKAJI: J243.072J
ATOM        29
            1   C8y C    22.6649  -14.7751
            2   N4y N    23.8789  -15.4754
            3   C8y C    22.6649  -13.3743
            4   N5x N    21.4509  -15.4754
            5   C8y C    23.8789  -16.8762
            6   C8x C    25.0929  -14.7751
            7   C8y C    23.8322  -12.6739
            8   C8x C    21.4509  -12.6739
            9   C8y C    20.2369  -14.7751
            10  C8y C    25.0929  -17.5298
            11  C8x C    22.6649  -17.5298
            12  C8y C    25.0929  -13.3743
            13  O5x O    23.8322  -11.2732
            14  C8y C    20.2369  -13.3743
            15  N1y N    19.0230  -15.5222
            16  C8x C    25.0929  -18.9773
            17  X   F    26.2602  -16.8762
            18  C8x C    22.6649  -18.9306
            19  C6a C    26.2135  -12.6739
            20  X   F    19.0230  -12.6739
            21  C8y C    23.8789  -19.6310
            22  O6a O    27.4275  -13.3743
            23  O6a O    26.2135  -11.2732
            24  X   F    23.8789  -21.0784
            25  C1x C    17.7156  -14.9619
            26  C1x C    16.8284  -16.0357
            27  C1y C    17.5755  -17.2031
            28  C1x C    19.0230  -16.8762
            29  N1a N    17.0152  -18.5104
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   27  29 1
///
ENTRY       D02318                      Drug
NAME        Lomefloxacin (USAN)
FORMULA     C17H19F2N3O3
EXACT_MASS  351.1394
MOL_WEIGHT  351.3479
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C07078
            ATC code: J01MA07 S01AE04
            Chemical structure group: DG00621
            Product (DG00621): D00873<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 98079-51-7
            PubChem: 7849377
            ChEBI: 116278
            LigandBox: D02318
            NIKKAJI: J135.046C
ATOM        25
            1   C8y C    22.6826  -15.8502
            2   C8y C    22.6826  -14.4430
            3   N4y N    23.9491  -16.5538
            4   C8y C    21.4631  -16.5538
            5   C8y C    23.9491  -13.7394
            6   C8x C    21.4631  -13.7394
            7   C8x C    25.1687  -15.8502
            8   C1b C    23.9491  -17.9140
            9   C8y C    20.2904  -15.8970
            10  X   F    21.4631  -17.9140
            11  C8y C    25.1687  -14.4430
            12  O5x O    23.9491  -12.3322
            13  C8y C    20.2904  -14.4898
            14  N1y N    19.0709  -16.6006
            15  C6a C    26.3883  -13.7394
            16  X   F    19.0709  -13.8332
            17  C1x C    19.0709  -17.9610
            18  C1x C    17.8513  -15.9439
            19  O6a O    26.3883  -12.3322
            20  O6a O    27.6078  -14.4430
            21  C1y C    17.8513  -18.7114
            22  C1x C    16.6317  -16.6475
            23  N1x N    16.6317  -18.0078
            24  C1a C    17.8513  -20.1186
            25  C1a C    22.7296  -18.6176
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1
///
ENTRY       D02319                      Drug
NAME        Ethyl acetate (NF)
FORMULA     C4H8O2
EXACT_MASS  88.0524
MOL_WEIGHT  88.1051
REMARK      Same as: C00849
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 141-78-6
            PubChem: 7849378
            ChEBI: 27750
            PDB-CCD: EEE
            LigandBox: D02319
            NIKKAJI: J2.952A
ATOM        6
            1   C1a C    19.7703  -17.2285
            2   C1b C    20.9012  -16.5159
            3   O7a O    22.1268  -17.2213
            4   C7a C    23.3523  -16.5089
            5   C1a C    24.5777  -17.2143
            6   O6a O    23.3493  -15.0911
BOND        5
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     4   6 2
///
ENTRY       D02320                      Drug
NAME        Polyvinyl alcohol (USP);
            Liquifilm tears (TN)
FORMULA     (C2H4O)n
REMARK      Same as: C00980
            Product (mixture): D07709<JP>
EFFICACY    Pharmaceutic aid (viscosity-increasing)
DBLINKS     CAS: 9002-89-5
            PubChem: 7849379
            ChEBI: 17246
            NIKKAJI: J203.591J
ATOM        5
            1   Z   *    17.6849  -11.4100
            2   C1a C    19.1773  -10.5000
            3   C1b C    20.3897  -11.2000
            4   Z   *    22.7222  -10.2200
            5   O1a O    20.3897  -12.5999
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
BRACKET     1    18.9000  -13.3700   18.9000   -9.8000
            1    21.5600   -9.8700   21.5600  -13.4400
            1  n
  ORIGINAL  1    2   3   5
  REPEAT    1 
///
ENTRY       D02321                      Drug
NAME        Amsacrine (USAN/INN);
            Amsidyl (TN)
FORMULA     C21H19N3O3S
EXACT_MASS  393.1147
MOL_WEIGHT  393.4589
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Same as: C01553
            ATC code: L01XX01
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 51264-14-3
            PubChem: 7849380
            ChEBI: 2687
            PDB-CCD: ASW
            LigandBox: D02321
            NIKKAJI: J1.056A
ATOM        28
            1   C8x C    40.9668  -26.7547
            2   C8x C    40.9668  -28.1555
            3   C8x C    42.1575  -28.8558
            4   C8y C    43.4182  -28.1555
            5   C8y C    43.4182  -26.7547
            6   C8x C    42.1575  -26.0544
            7   N5x N    44.6088  -28.8558
            8   C8y C    45.7994  -28.1555
            9   C8y C    45.7994  -26.7547
            10  C8y C    44.6088  -26.0544
            11  C8x C    47.0601  -28.8558
            12  C8x C    48.2507  -28.1555
            13  C8x C    48.2507  -26.7547
            14  C8x C    47.0601  -26.0544
            15  N1b N    44.6088  -24.6536
            16  C8y C    45.7994  -23.9532
            17  C8x C    46.9900  -24.6536
            18  C8x C    48.2507  -23.9532
            19  C8y C    48.2507  -22.5525
            20  C8x C    47.0601  -21.8521
            21  C8y C    45.7994  -22.5525
            22  O2a O    44.6088  -21.8521
            23  C1a C    43.4182  -22.5525
            24  N1b N    49.4414  -21.8521
            25  S4a S    50.8421  -21.8521
            26  C1a C    52.2428  -21.8521
            27  O3c O    50.8421  -23.2529
            28  O3c O    50.8421  -20.4514
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   21  22 1
            26   22  23 1
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
///
ENTRY       D02322                      Drug
NAME        Apramycin (USAN/INN)
  ABBR      APR
FORMULA     C21H41N5O11
EXACT_MASS  539.2803
MOL_WEIGHT  539.5771
SOURCE      Streptomyces tenebrarius [TAX:1933]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C01555
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 37321-09-8
            PubChem: 7849381
            ChEBI: 2790
            PDB-CCD: AM2
            LigandBox: D02322
            NIKKAJI: J139.315D
ATOM        37
            1   O1a O    19.4682  -23.1525
            2   C1y C    20.7357  -22.4483
            3   C1y C    21.9328  -23.1525
            4   C1x C    23.2002  -22.4483
            5   C1y C    23.2002  -21.0400
            6   C1y C    21.9328  -20.3359
            7   C1y C    20.7357  -21.0400
            8   N1a N    21.9328  -24.5608
            9   O1a O    19.5387  -20.3359
            10  N1a N    24.3973  -20.3359
            11  O2a O    21.9328  -18.9276
            12  C1y C    23.1298  -18.2234
            13  O2x O    24.3269  -18.9276
            14  C1y C    25.5944  -18.2234
            15  C1y C    25.5944  -16.8151
            16  C1x C    24.3973  -16.1110
            17  C1y C    23.1298  -16.8151
            18  N1a N    21.9328  -16.1110
            19  C1y C    26.7914  -18.9276
            20  C1y C    27.9885  -18.2234
            21  C1y C    27.9885  -16.8151
            22  O2x O    26.7914  -16.1110
            23  O2a O    29.1855  -16.1110
            24  N1b N    29.1855  -18.9276
            25  O1a O    26.7914  -20.3359
            26  C1a C    30.3826  -18.2234
            27  C1y C    30.3826  -13.9985
            28  C1y C    30.3826  -15.4068
            29  O2x O    31.5797  -16.1110
            30  C1y C    32.8471  -15.4068
            31  C1y C    32.8471  -13.9985
            32  C1y C    31.5797  -13.2944
            33  O1a O    29.1855  -13.2944
            34  N1a N    34.0442  -13.2944
            35  O1a O    31.5797  -11.8861
            36  C1b C    34.0442  -16.1110
            37  O1a O    35.2412  -15.4068
BOND        40
            1     2   1 1 #Down
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     3   8 1 #Up
            9     7   9 1 #Up
            10    5  10 1 #Up
            11    6  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   17  18 1 #Down
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   15  22 1
            25   21  23 1 #Down
            26   20  24 1 #Up
            27   19  25 1 #Up
            28   24  26 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   28  23 1 #Down
            36   27  33 1 #Down
            37   31  34 1 #Down
            38   32  35 1 #Up
            39   30  36 1 #Up
            40   36  37 1
///
ENTRY       D02323                      Drug
NAME        Tolrestat (USAN/INN);
            Alredase (TN)
FORMULA     C16H14F3NO3S
EXACT_MASS  357.0646
MOL_WEIGHT  357.3475
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
REMARK      Same as: C01621
            ATC code: A10XA01
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 82964-04-3
            PubChem: 7849382
            ChEBI: 48549
            PDB-CCD: TOL
            LigandBox: D02323
            NIKKAJI: J23.281E
ATOM        24
            1   C8y C    21.4118  -15.8743
            2   C8y C    21.4118  -17.2621
            3   C8y C    22.6160  -15.1643
            4   C8x C    20.2013  -15.1834
            5   C8y C    20.2013  -17.9718
            6   C8x C    22.6287  -17.9657
            7   C8x C    23.8645  -15.8743
            8   C2c C    22.6095  -13.7828
            9   C8x C    19.0036  -15.8743
            10  C8y C    19.0036  -17.2621
            11  C1d C    20.2649  -19.3472
            12  C8x C    23.8919  -17.2686
            13  N1c N    23.8011  -13.0921
            14  S0  S    21.4118  -13.0983
            15  O2a O    17.8121  -17.9465
            16  X   F    19.0736  -20.0317
            17  X   F    21.4564  -20.0381
            18  X   F    20.2460  -20.9011
            19  C1b C    25.3538  -13.9412
            20  C1a C    23.7949  -11.7103
            21  C1a C    16.6206  -17.2559
            22  C6a C    26.5326  -13.2313
            23  O6a O    27.7368  -13.8969
            24  O6a O    26.5412  -11.8498
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    7  12 1
            25    9  10 1
///
ENTRY       D02324                      Drug
NAME        Alginic acid (NF)
FORMULA     (C6H8O6)n
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Same as: C01768 G00316 G07287 G07471 G08476 G10593
            ATC code: A02BX13
            Chemical structure group: DG00028
            Product (DG00028): D03336<JP>
EFFICACY    Pharmaceutic aid (emulsifying, tablet binder)
INTERACTION  
DBLINKS     CAS: 9005-32-7
            PubChem: 7849383
            ChEBI: 17548 7765
            NIKKAJI: J209.118F
ATOM        14
            1   C1y C    17.4300  -15.7500
            2   C1y C    17.4300  -17.1500
            3   C1y C    18.6424  -17.8500
            4   C1y C    19.8549  -17.1500
            5   C1x C    19.8549  -15.7500
            6   O2x O    18.6424  -15.0500
            7   Z   *    24.2173  -14.6300
            8   C6a C    16.2176  -15.0500
            9   O1a O    18.6424  -19.2498
            10  O6a O    15.0221  -15.7404
            11  O6a O    16.2175  -13.6502
            12  O1a O    21.0860  -18.0710
            13  O1a O    16.2176  -17.8500
            14  Z   *    12.9976  -17.9200
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     1   8 1 #Either
            9     3   9 1 #Up
            10    8  10 2
            11    8  11 1
            12    4  12 1 #Up
            13    2  13 1 #Down
            14   13  14 1
BRACKET     1    14.3500  -19.8100   14.3500  -12.6700
            1    22.6100  -12.5300   22.6100  -19.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  12  13
  REPEAT    1 
///
ENTRY       D02325                      Drug
NAME        Dextrose (USP);
            Glucose hydrate (JP18);
            alpha-D-Glucose monohydrate;
            Dextrose monohydrate;
            Cartose (TN)
FORMULA     C6H12O6. H2O
EXACT_MASS  198.074
MOL_WEIGHT  198.1712
REMARK      ATC code: B05CX01 V04CA02 V06DC01
            Chemical structure group: DG00188
            Product (DG00188): D00009<JP> D02325<US>
            Product (mixture): D02953<US> D02955<US>
EFFICACY    Replenisher (fluid and nutrient)
DBLINKS     CAS: 14431-43-7
            PubChem: 7849384
            LigandBox: D02325
            NIKKAJI: J1.592.029G
ATOM        13
            1   C1y C    25.9710  -13.6042
            2   C1y C    25.9710  -15.0043
            3   O2x O    27.1844  -12.9041
            4   C1b C    24.7576  -12.9041
            5   C1y C    27.1844  -15.7044
            6   O1a O    24.7576  -15.7044
            7   C1y C    28.3979  -13.6042
            8   O1a O    23.6841  -13.7909
            9   C1y C    28.3979  -15.0043
            10  O1a O    27.1844  -17.1045
            11  O1a O    29.6113  -12.9041
            12  O1a O    29.6113  -15.7044
            13  O0  O    33.6483  -14.5377
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       D02326                      Drug
NAME        Cysteine hydrochloride (USP);
            L-Cysteine hydrochloride hydrate (JP18);
            Elcys (TN)
FORMULA     C3H7NO2S. HCl. H2O
EXACT_MASS  175.007
MOL_WEIGHT  175.6344
REMARK      Product: D02326<US>
            Product (mixture): D04990<JP>
EFFICACY    Supplement (amino acid)
DBLINKS     CAS: 7048-04-6
            PubChem: 7849385
            ChEBI: 91248
            LigandBox: D02326
            NIKKAJI: J1.591.902G
ATOM        9
            1   C1c C    18.5643  -15.9272
            2   C6a C    17.3961  -15.1797
            3   C1b C    19.7791  -15.2263
            4   N1a N    18.6111  -17.3290
            5   O6a O    16.1813  -15.8338
            6   O6a O    17.3961  -13.7779
            7   S1a S    20.9941  -15.9740
            8   X   Cl   24.3583  -15.9740
            9   O0  O    27.7692  -15.9272
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       D02327                      Drug
NAME        Doxylamine succinate (USP);
            Decapryn (TN)
FORMULA     C17H22N2O. C4H6O4
EXACT_MASS  388.1998
MOL_WEIGHT  388.4574
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C19414
            ATC code: R06AA09
            Chemical structure group: DG01096
            Product (mixture): D10357<US>
EFFICACY    Sedative-hypnotic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 562-10-7
            PubChem: 7849386
            ChEBI: 82461
            LigandBox: D02327
            NIKKAJI: J252.849E
ATOM        28
            1   C1d C    25.8213  -16.7820
            2   C8y C    24.6064  -17.4889
            3   C8y C    27.0422  -17.4712
            4   O2a O    25.8154  -15.3742
            5   C8x C    24.6121  -18.8965
            6   C8x C    23.3622  -16.8287
            7   N5x N    28.2804  -16.8052
            8   C8x C    27.0422  -18.8791
            9   C1b C    26.9662  -14.6557
            10  C8x C    23.4790  -19.6384
            11  C8x C    22.1822  -17.5822
            12  C8x C    29.4778  -17.5472
            13  C8x C    28.2395  -19.6149
            14  C8x C    22.1880  -18.9841
            15  C8x C    29.4778  -18.9550
            16  C1a C    24.6088  -16.0820
            17  C1b C    28.1716  -15.3139
            18  N1c N    29.3368  -14.6036
            19  C1a C    30.5712  -15.2775
            20  C1a C    29.3039  -13.2302
            21  C1b C    35.6030  -17.1183
            22  C1b C    36.8122  -16.4173
            23  C6a C    34.3941  -16.4234
            24  C6a C    38.0331  -17.1126
            25  O6a O    33.1790  -17.1242
            26  O6a O    34.3825  -15.0214
            27  O6a O    39.2423  -16.4116
            28  O6a O    38.0213  -18.5146
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13   10  14 2
            14   12  15 2
            15   11  14 1
            16   13  15 1
            17    1  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 2
///
ENTRY       D02328                      Drug
NAME        Zopolrestat (USAN/INN);
            Alond (TN)
FORMULA     C19H12F3N3O3S
EXACT_MASS  419.0551
MOL_WEIGHT  419.3771
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
REMARK      Same as: C01865
EFFICACY    Antidiabetic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 110703-94-1
            PubChem: 7849387
            PDB-CCD: ZST
            LigandBox: D02328
            NIKKAJI: J360.579E
ATOM        29
            1   C8y C    20.2002  -17.7215
            2   C8y C    20.2645  -19.1255
            3   C8y C    21.4228  -17.0312
            4   C8x C    18.9952  -17.0255
            5   C8y C    21.4053  -19.8334
            6   C8x C    18.9952  -19.8275
            7   N5x N    22.6280  -17.7215
            8   C1b C    21.4111  -15.6333
            9   C8x C    17.7784  -17.7215
            10  N4y N    22.6163  -19.1255
            11  O5x O    21.3994  -21.2256
            12  C8x C    17.7784  -19.1255
            13  C6a C    22.6163  -14.9255
            14  C1b C    23.8271  -19.8334
            15  O6a O    23.8329  -15.6273
            16  O6a O    22.6220  -13.5272
            17  C8y C    25.0438  -19.1314
            18  N5x N    25.1960  -17.7392
            19  S2x S    26.3249  -19.7046
            20  C8y C    26.5589  -17.4467
            21  C8y C    27.2609  -18.6633
            22  C8x C    27.2668  -16.2298
            23  C8x C    28.6588  -18.6633
            24  C8y C    28.6648  -16.2358
            25  C8x C    29.3551  -17.4467
            26  C1d C    29.6533  -15.2414
            27  X   F    30.6433  -14.2514
            28  X   F    28.6838  -14.2746
            29  X   F    30.6665  -16.2515
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26    7  10 1
            27    9  12 1
            28   20  21 2
            29   24  25 1
            30   26  27 1
            31   26  28 1
            32   26  29 1
///
ENTRY       D02329                      Drug
NAME        Maltodextrin (NF);
            Maltrin (TN)
FORMULA     (C12H20O10)n
REMARK      Same as: C00718 C01935 G10495
EFFICACY    Pharmaceutic aid (coating agent, tablet binder, tablet and capsule diluent, viscosity-increasing)
DBLINKS     CAS: 9050-36-6
            PubChem: 7849388
            ChEBI: 18398 28102
ATOM        24
            1   C1y C    24.9900   -5.3900
            2   C1y C    24.9900   -6.7900
            3   C1y C    26.2024   -7.4900
            4   C1y C    27.4149   -6.7900
            5   C1y C    27.4149   -5.3900
            6   O2x O    26.2024   -4.6900
            7   C1b C    23.7776   -4.6900
            8   O1a O    26.2024   -8.8898
            9   O1a O    28.6460   -4.6790
            10  O1a O    28.6460   -7.5010
            11  O2a O    23.7776   -7.4900
            12  C1y C    22.5651   -8.1900
            13  O2x O    21.3340   -7.4790
            14  C1y C    20.1215   -8.1788
            15  C1x C    20.1213   -9.5788
            16  C1y C    21.3524  -10.2898
            17  C1y C    22.5649   -9.5900
            18  C1b C    18.8908   -7.4676
            19  O1a O    21.3522  -11.6900
            20  O1a O    23.7584  -10.2795
            21  O1a O    17.6754   -8.1685
            22  Z   *    31.1660   -4.6790
            23  O1a O    22.5821   -5.3804
            24  Z   *    15.4505  -11.5551
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     5   9 1 #Down
            10    4  10 1 #Down
            11    2  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1 #Up
            20   16  19 1 #Up
            21   17  20 1 #Down
            22   18  21 1
            23    9  22 1
            24    7  23 1
            25   15  24 1 #Down
BRACKET     1    16.6600  -12.1100   16.6600   -4.0600
            1    29.8900   -4.0600   29.8900  -12.1100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23
  REPEAT    1 
///
ENTRY       D02330                      Drug
NAME        Methylene chloride (NF)
FORMULA     CH2Cl2
EXACT_MASS  83.9534
MOL_WEIGHT  84.9326
REMARK      Same as: C02271
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 75-09-2
            PubChem: 7849389
            ChEBI: 15767
            LigandBox: D02330
            NIKKAJI: J2.389B
ATOM        3
            1   C1b C    25.7366  -19.4169
            2   X   Cl   26.9479  -18.7148
            3   X   Cl   24.5254  -18.7148
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D02331                      Drug
NAME        Vitamin E (USP);
            Eprolin (TN)
FORMULA     C29H49O2R
EFFICACY    Supplement (vitamin E)
COMMENT     Vitamin E may consist of d- or dl-alpha tocopherol, d- or dl-alpha tocopheryl acetate, d- or dl-alpha tocopheryl acid succinate, mixed tocopherols concentrate, or d-alpha tocopheryl acetate concentrate.
            d-alpha Tocopherol (R = -H) [CPD:C02477]
            dl-alpha Tocopherol (CAS 10191-41-0) (R = -H)
            d-alpha Tocopheryl acetate (CAS 58-95-7) (R = -COCH3)
            dl-alpha Tocopheryl acetate (CAS 52225-20-4) (R = -COCH3)
            d-alpha Tocopheryl acid succinate (CAS 4345-03-3) (R = -COCH2CH2COOH)
            dl-alpha Tocopheryl acid succinate (CAS 17407-37-3) (R = -COCH2CH2COOH)
            Tocopherol (R = -H) [DR:D02332]
            Tocopherol acetate (R = -COCH3) [DR:D01735]
            Tocopherol calcium succinate [DR:D01406]
            Tocopherol nicotinate (R = -COC6H4N) [CPD:C12981] [DR:D01530]
DBLINKS     CAS: 1406-18-4
            PubChem: 7849390
            NIKKAJI: J203.513H
ATOM        32
            1   C8y C    12.1605  -10.1453
            2   C8y C    12.1605   -8.7747
            3   O2x O    13.4020  -10.8705
            4   C8y C    10.9868  -10.8705
            5   C1x C    13.4020   -8.0556
            6   C8y C    10.9868   -8.0556
            7   C1z C    14.5818  -10.1453
            8   C8y C     9.7453  -10.1453
            9   C1a C    10.9868  -12.2654
            10  C1x C    14.5818   -8.7747
            11  C8y C     9.7453   -8.7747
            12  C1a C    10.9868   -6.6607
            13  C1b C    15.8356  -10.8705
            14  C1a C     8.5100  -10.8705
            15  O2a O     8.5100   -8.0556
            16  C1b C    17.0278  -10.2312
            17  C1b C    18.2507  -10.9441
            18  C1c C    19.4922  -10.3050
            19  C1b C    20.7029  -11.0301
            20  C1a C    19.5352   -8.9467
            21  C1b C    21.9321  -10.3050
            22  C1b C    23.1181  -11.0301
            23  C1c C    24.3595  -10.3418
            24  C1b C    25.5578  -11.0977
            25  C1a C    24.3595   -8.9899
            26  C1b C    26.7747  -10.4156
            27  C1b C    27.9608  -11.1654
            28  C1c C    29.1899  -10.4156
            29  C1a C    29.1899   -9.0636
            30  C1a C    30.3883  -11.1654
            31  C1a C    14.5818  -11.9653
            32  R   R     7.3202   -8.7371
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  10 1
            31    8  11 2
            32    7  31 1 #Either
            33   15  32 1
///
ENTRY       D02332                      Drug
NAME        Tocopherol (JP18);
            dl-alpha-Tocopherol
FORMULA     C29H50O2
EXACT_MASS  430.3811
MOL_WEIGHT  430.7061
REMARK      ATC code: A11HA03
            Chemical structure group: DG00129
            Product (DG00129): D01530<JP> D01735<JP>
            Product (mixture): D04805<JP>
EFFICACY    Supplement (vitamin E)
DBLINKS     CAS: 10191-41-0
            PubChem: 7849391
            ChEBI: 22470
            LigandBox: D02332
ATOM        31
            1   C8y C    11.3120  -16.1897
            2   C8y C    11.3120  -14.8341
            3   O2x O    12.5741  -16.8908
            4   C8y C    10.1434  -16.8908
            5   C1x C    12.5741  -14.0863
            6   C8y C    10.1434  -14.0863
            7   C1z C    13.7427  -16.1897
            8   C8y C     8.8814  -16.1897
            9   C1a C    10.1434  -18.2931
            10  C1x C    13.7427  -14.8341
            11  C8y C     8.8814  -14.8341
            12  C1b C    15.0047  -16.8908
            13  C1a C    13.7427  -17.5452
            14  C1a C     7.6660  -16.8908
            15  O1a O     7.6660  -14.0863
            16  C1b C    16.1732  -16.2832
            17  C1b C    17.4353  -16.9843
            18  C1c C    18.6506  -16.3299
            19  C1b C    19.8659  -17.0777
            20  C1a C    18.6506  -14.9743
            21  C1b C    21.0812  -16.3299
            22  C1b C    22.2967  -17.0777
            23  C1c C    23.5119  -16.3766
            24  C1b C    24.7272  -17.1245
            25  C1a C    23.5119  -15.0211
            26  C1b C    25.9426  -16.4702
            27  C1b C    27.1579  -17.2180
            28  C1c C    28.3731  -16.4702
            29  C1a C    28.3731  -15.1146
            30  C1a C    29.5885  -17.2180
            31  C1a C    10.1676  -12.6701
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  10 1
            31    8  11 2
            32    6  31 1
///
ENTRY       D02333                      Drug
NAME        Coumermycin (USAN);
            Coumermycin A1
FORMULA     C55H59N5O20
EXACT_MASS  1109.3753
MOL_WEIGHT  1110.0785
SOURCE      Streptomyces rishiriensis [TAX:68264]
REMARK      Same as: C05073
            Chemical structure group: DG01443
EFFICACY    Antibacterial
TARGET      DNA gyrase [KO:K02469 K02470]
DBLINKS     CAS: 4434-05-3
            PubChem: 7849392
            ChEBI: 3907
            PDB-CCD: BHW
            LigandBox: D02333
            NIKKAJI: J31.903A
ATOM        80
            1   C8y C    44.4187  -24.9855
            2   C8y C    44.4187  -26.3562
            3   C8x C    45.5839  -27.0416
            4   C8x C    46.8176  -26.3562
            5   C8y C    46.8176  -24.9855
            6   C8y C    45.5839  -24.3001
            7   O7x O    43.2536  -24.3001
            8   C8y C    42.0199  -24.9855
            9   C8y C    42.0199  -26.3562
            10  C8y C    43.2536  -27.0416
            11  O1a O    43.2536  -28.4124
            12  O6a O    40.8548  -24.3001
            13  C1a C    45.5839  -22.9293
            14  O2a O    47.9827  -24.3001
            15  N1b N    40.8548  -27.0416
            16  C5a C    39.6896  -26.3562
            17  C8y C    38.5245  -27.0416
            18  O5a O    39.6896  -24.9855
            19  C8y C    37.4278  -26.2192
            20  C8y C    36.2626  -27.0416
            21  C8x C    36.6738  -28.3438
            22  N4x N    38.0447  -28.3438
            23  C1a C    37.4278  -24.8484
            24  C5a C    35.0975  -26.3562
            25  N1b N    33.9323  -27.0416
            26  C8y C    32.6986  -26.3562
            27  C8y C    31.5335  -27.0416
            28  O5a O    35.0975  -24.9855
            29  C8y C    32.6986  -24.9855
            30  O7x O    31.5335  -24.3001
            31  C8y C    30.3683  -24.9855
            32  C8y C    30.3683  -26.3562
            33  O6a O    33.8638  -24.3001
            34  O1a O    31.5335  -28.4124
            35  C8y C    29.1347  -24.3001
            36  C8y C    27.9695  -24.9855
            37  C8x C    27.9695  -26.3562
            38  C8x C    29.1347  -27.0416
            39  C1a C    29.1347  -22.9293
            40  O2a O    26.8044  -24.3001
            41  C1y C    26.8044  -21.9698
            42  C1y C    27.9914  -21.2844
            43  C1y C    27.9914  -19.9137
            44  C1y C    26.8044  -19.2283
            45  C1z C    25.6173  -19.9137
            46  O2x O    25.6173  -21.2844
            47  O2a O    26.8044  -17.8575
            48  C1a C    24.4468  -19.2377
            49  C1a C    24.4301  -20.5990
            50  C1a C    25.6173  -17.1722
            51  C1y C    47.9827  -21.9013
            52  O2x O    49.1698  -21.2844
            53  C1z C    49.1698  -19.9137
            54  C1y C    47.9827  -19.2283
            55  C1y C    46.7956  -19.9137
            56  C1y C    46.7956  -21.2844
            57  C1a C    50.3403  -19.2377
            58  C1a C    50.3404  -20.5896
            59  O2a O    47.9827  -17.8575
            60  C1a C    49.1698  -17.1722
            61  O1a O    29.1786  -21.9698
            62  O6a O    30.7769  -21.2844
            63  C7a C    30.7769  -19.9137
            64  O7a O    29.3842  -19.2283
            65  O7a O    45.4029  -19.2283
            66  C7a C    44.0101  -19.9137
            67  O6a O    44.0101  -21.2844
            68  O1a O    45.6085  -21.9698
            69  C8y C    31.9661  -19.2271
            70  C8y C    42.8210  -19.2271
            71  C8x C    31.9661  -17.8564
            72  C8x C    42.8210  -17.8564
            73  N4x N    33.2698  -19.6508
            74  C8y C    34.0755  -18.5417
            75  C8x C    33.2698  -17.4328
            76  C8x C    41.5174  -17.4328
            77  C8y C    40.7117  -18.5417
            78  N4x N    41.5174  -19.6507
            79  C1a C    35.4402  -18.5417
            80  C1a C    39.3469  -18.5417
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    8  12 2
            14    6  13 1
            15    5  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   24  28 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   29  33 2
            37   27  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 2
            43   35  39 1
            44   36  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   44  47 1 #Down
            53   45  48 1
            54   45  49 1
            55   47  50 1
            56   51  14 1 #Up
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   53  57 1
            64   53  58 1
            65   54  59 1 #Up
            66   59  60 1
            67   42  61 1 #Up
            68   62  63 2
            69   63  64 1
            70   43  64 1 #Up
            71   55  65 1 #Down
            72   65  66 1
            73   66  67 2
            74   56  68 1 #Down
            75   63  69 1
            76   66  70 1
            77   69  71 2
            78   70  72 2
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   71  75 1
            83   72  76 1
            84   76  77 2
            85   77  78 1
            86   70  78 1
            87   74  79 1
            88   77  80 1
///
ENTRY       D02334                      Drug
NAME        Hypophosphorous acid (NF);
            Phosphinic acid
FORMULA     H3PO2
EXACT_MASS  65.9871
MOL_WEIGHT  65.9964
REMARK      Same as: C05339
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 6303-21-5
            PubChem: 7849393
            ChEBI: 29031
            LigandBox: D02334
            NIKKAJI: J95.183H
ATOM        3
            1   P1a P    18.9700  -13.8600
            2   O3b O    18.9700  -12.4600
            3   O1c O    20.3700  -13.8600
BOND        2
            1     1   2 2
            2     1   3 1
///
ENTRY       D02335                      Drug
NAME        Menadione (USP);
            Kappaxin (TN)
FORMULA     C11H8O2
EXACT_MASS  172.0524
MOL_WEIGHT  172.18
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
REMARK      Same as: C05377
            ATC code: B02BA02
            Chemical structure group: DG00166
EFFICACY    Hemostatic, Supplement (vitamin K)
COMMENT     Vitamin K3
INTERACTION  
DBLINKS     CAS: 58-27-5
            PubChem: 7849394
            ChEBI: 28869
            PDB-CCD: VK3
            LigandBox: D02335
            NIKKAJI: J4.591H
ATOM        13
            1   C8y C    25.0600  -16.5200
            2   C8y C    25.0600  -15.1200
            3   C5x C    26.2500  -17.2900
            4   C8x C    23.8700  -17.2200
            5   C5x C    26.2500  -14.4200
            6   C8x C    23.8700  -14.4200
            7   C2y C    27.5100  -16.5900
            8   O5x O    26.2500  -18.6200
            9   C8x C    22.6100  -16.5200
            10  C2x C    27.5100  -15.1200
            11  O5x O    26.2500  -13.0900
            12  C8x C    22.6100  -15.1200
            13  C1a C    28.7000  -17.2900
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
///
ENTRY       D02336                      Drug
NAME        Benzylpenicillin (INN);
            Penicillin G
FORMULA     C16H18N2O4S
EXACT_MASS  334.0987
MOL_WEIGHT  334.3901
SOURCE      Penicillium chrysogenum [TAX:5076]
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C05551
            ATC code: J01CE01 S01AA14
            Chemical structure group: DG00534
            Product (DG00534): D01053<JP/US> D02157<JP/US> D02461<US> D05408<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 61-33-6
            PubChem: 7849395
            ChEBI: 18208
            PDB-CCD: PNN
            LigandBox: D02336
            NIKKAJI: J2.342F
ATOM        23
            1   C1y C    15.5849  -20.3259
            2   C5x C    15.5849  -21.7303
            3   N1y N    16.9893  -21.7303
            4   C1y C    16.9893  -20.3259
            5   C1y C    18.3234  -22.1515
            6   C1z C    19.1659  -21.0280
            7   S2x S    18.3234  -19.9045
            8   C1a C    20.1491  -22.0111
            9   C1a C    20.1491  -20.0449
            10  C6a C    18.8149  -23.4856
            11  O6a O    20.2192  -23.4856
            12  O6a O    17.9722  -24.6090
            13  N1b N    14.3912  -19.6237
            14  C5a C    13.1975  -20.3259
            15  O5x O    14.3912  -22.4324
            16  O5a O    13.1975  -21.7303
            17  C1b C    11.9784  -19.6286
            18  C8y C    10.7864  -20.3236
            19  C8x C     9.5732  -19.6232
            20  C8x C     8.3601  -20.3236
            21  C8x C     8.3601  -21.7244
            22  C8x C     9.5732  -22.4248
            23  C8x C    10.7864  -21.7244
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D02337                      Drug
NAME        Diethanolamine (NF);
            Diolamine
FORMULA     C4H11NO2
EXACT_MASS  105.079
MOL_WEIGHT  105.1356
REMARK      Same as: C06772
EFFICACY    Pharmaceutic aid (alkalizing)
DBLINKS     CAS: 111-42-2
            PubChem: 7849396
            ChEBI: 28123
            LigandBox: D02337
            NIKKAJI: J808G
ATOM        7
            1   N1b N    21.7462  -16.6587
            2   C1b C    20.5305  -17.3545
            3   C1b C    22.9620  -17.3545
            4   C1b C    19.3145  -16.6587
            5   C1b C    24.1779  -16.6587
            6   O1a O    18.0987  -17.3545
            7   O1a O    25.3879  -17.3545
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
///
ENTRY       D02338                      Drug
NAME        Acebutolol (USAN/INN)
FORMULA     C18H28N2O4
EXACT_MASS  336.2049
MOL_WEIGHT  336.4259
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C06803
            ATC code: C07AB04
            Chemical structure group: DG00314
            Product (DG00314): D00597<US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 37517-30-9
            PubChem: 7849397
            ChEBI: 2379
            LigandBox: D02338
            NIKKAJI: J252.821E
ATOM        24
            1   C8y C    20.8600  -14.8400
            2   C8y C    19.6700  -15.5400
            3   C8x C    22.1200  -15.5400
            4   O2a O    20.8600  -13.4400
            5   C8x C    19.6700  -16.9400
            6   C5a C    18.4800  -14.8400
            7   C8x C    22.1200  -16.9400
            8   C1b C    22.0500  -12.7400
            9   C8y C    20.9300  -17.6400
            10  C1a C    17.2200  -15.6100
            11  O5a O    18.4800  -13.4400
            12  C1c C    23.2400  -13.3700
            13  N1b N    20.9300  -19.0400
            14  C1b C    24.5000  -12.6700
            15  O1a O    23.2400  -14.8400
            16  C5a C    19.7400  -19.7400
            17  N1b N    25.6900  -13.3700
            18  C1b C    18.4800  -19.1100
            19  O5a O    19.7400  -21.1400
            20  C1c C    26.8800  -12.6700
            21  C1b C    17.2900  -19.8100
            22  C1a C    28.1400  -13.3700
            23  C1a C    26.8800  -11.2700
            24  C1a C    16.1000  -19.0400
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2
///
ENTRY       D02339                      Drug
NAME        Azlocillin (USAN/INN)
FORMULA     C20H23N5O6S
EXACT_MASS  461.1369
MOL_WEIGHT  461.4915
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C06839
            ATC code: J01CA09
            Chemical structure group: DG00524
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 37091-66-0
            PubChem: 7849398
            ChEBI: 2956
            LigandBox: D02339
            NIKKAJI: J19.344E
ATOM        32
            1   C1y C    21.0717  -16.4859
            2   C5x C    21.0717  -17.8823
            3   N1y N    22.4681  -17.8823
            4   C1y C    22.4681  -16.4859
            5   C1y C    23.7948  -18.3012
            6   C1z C    24.6325  -17.1842
            7   S2x S    23.7948  -16.0671
            8   C1a C    25.6100  -18.1616
            9   C1a C    25.6100  -16.2066
            10  C6a C    24.2835  -19.6976
            11  O6a O    25.6797  -19.6976
            12  O6a O    23.4457  -20.8147
            13  N1b N    19.8848  -15.7878
            14  C5a C    18.6979  -16.4859
            15  O5x O    19.8848  -18.5805
            16  O5a O    18.6979  -17.8823
            17  C1c C    17.4412  -15.7878
            18  C8y C    17.4412  -14.3913
            19  C8x C    18.6979  -13.6932
            20  C8x C    18.6979  -12.2968
            21  C8x C    17.4412  -11.5986
            22  C8x C    16.2543  -12.2968
            23  C8x C    16.2543  -13.6932
            24  N1b N    16.2543  -16.4859
            25  C5a C    15.0674  -15.7878
            26  N1y N    13.8107  -16.4859
            27  O5a O    15.0674  -14.3913
            28  C5x C    12.6720  -15.6676
            29  N1x N    11.5355  -16.5006
            30  C1x C    11.9765  -17.8389
            31  C1x C    13.3855  -17.8330
            32  O5x O    12.6655  -14.2751
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Down
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
///
ENTRY       D02340                      Drug
NAME        Loxapine (USAN/INN);
            Adasuve (TN)
FORMULA     C18H18ClN3O
EXACT_MASS  327.1138
MOL_WEIGHT  327.808
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07104
            ATC code: N05AH01
            Chemical structure group: DG00897
            Product (DG00897): D02340<US> D00794<US>
EFFICACY    Minor tranquilizer, Dopamine D2 receptor antagonist, Serotonin receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1977-10-2
            PubChem: 7849399
            ChEBI: 50841
            LigandBox: D02340
            NIKKAJI: J22.645I
ATOM        23
            1   C2y C    14.6234  -16.0394
            2   C8y C    13.7813  -14.9298
            3   C8y C    14.1165  -13.5730
            4   O2x O    15.3775  -12.9949
            5   N2x N    16.0292  -16.0646
            6   C8y C    16.6311  -13.6172
            7   C8y C    16.9176  -14.9859
            8   C8x C    13.1094  -12.6046
            9   C8x C    11.7674  -12.9927
            10  C8y C    11.4322  -14.3495
            11  C8x C    12.4393  -15.3176
            12  C8x C    18.2488  -15.4230
            13  C8x C    19.2930  -14.4886
            14  C8x C    19.0066  -13.1199
            15  C8x C    17.6752  -12.6828
            16  X   Cl   10.0674  -14.7439
            17  N1y N    13.9889  -17.2891
            18  C1x C    12.5873  -17.2891
            19  C1x C    11.8865  -18.5029
            20  N1y N    12.5873  -19.7169
            21  C1x C    13.9889  -19.7169
            22  C1x C    14.6897  -18.5029
            23  C1a C    11.8803  -20.9409
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
///
ENTRY       D02341                      Drug
NAME        Meclofenamic acid (USAN/INN)
FORMULA     C14H11Cl2NO2
EXACT_MASS  295.0167
MOL_WEIGHT  296.1486
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      Same as: C07117
            ATC code: M01AG04 M02AA18
            Chemical structure group: DG00758
            Product (DG00758): D00169<US>
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 644-62-2
            PubChem: 7849400
            ChEBI: 6710
            PDB-CCD: JMS
            LigandBox: D02341
            NIKKAJI: J7.065C
ATOM        19
            1   C8y C    22.8900  -21.9800
            2   N1b N    21.7000  -21.2800
            3   C8y C    24.0800  -21.2800
            4   C8y C    22.8900  -23.3800
            5   C8y C    20.4400  -21.9800
            6   C8y C    25.3400  -21.9800
            7   X   Cl   24.0800  -19.8800
            8   C8x C    24.0800  -24.0800
            9   X   Cl   21.7000  -24.0800
            10  C8y C    19.2500  -21.2800
            11  C8x C    20.4400  -23.3800
            12  C8x C    25.3400  -23.3800
            13  C1a C    26.5300  -21.2800
            14  C8x C    17.9900  -21.9800
            15  C6a C    19.2500  -19.8800
            16  C8x C    19.2500  -24.0800
            17  C8x C    17.9900  -23.3800
            18  O6a O    18.0600  -19.2500
            19  O6a O    20.4400  -19.1800
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19    8  12 2
            20   16  17 1
///
ENTRY       D02342                      Drug
NAME        Bisoprolol (JAN/USAN/INN)
FORMULA     C18H31NO4
EXACT_MASS  325.2253
MOL_WEIGHT  325.443
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
REMARK      Same as: C06852
            Therapeutic category: 2149
            ATC code: C07AB07
            Chemical structure group: DG00316
            Product (DG00316): D02342<JP> D00634<JP/US>
EFFICACY    Antihypertensive, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 66722-44-9
            PubChem: 7849401
            ChEBI: 3127
            LigandBox: D02342
            NIKKAJI: J32.485J
ATOM        23
            1   C8y C    22.1200  -14.8400
            2   C8x C    23.3800  -15.5400
            3   C8x C    20.9300  -15.5400
            4   O2a O    22.1200  -13.4400
            5   C8x C    23.3800  -16.9400
            6   C8x C    20.9300  -16.9400
            7   C1b C    23.3100  -12.7400
            8   C8y C    22.1200  -17.6400
            9   C1c C    24.5700  -13.4400
            10  C1b C    22.1200  -19.0400
            11  C1b C    25.7600  -12.7400
            12  O1a O    24.5700  -14.8400
            13  O2a O    20.9300  -19.7400
            14  N1b N    26.9500  -13.4400
            15  C1b C    19.7400  -18.9700
            16  C1c C    28.2100  -12.7400
            17  C1b C    18.4800  -19.7400
            18  C1a C    29.4000  -13.4400
            19  C1a C    28.2100  -11.2700
            20  O2a O    17.2900  -18.9700
            21  C1c C    16.1000  -19.6700
            22  C1a C    14.8400  -18.9700
            23  C1a C    16.1000  -21.1400
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23    6   8 2
///
ENTRY       D02343                      Drug
NAME        Carboprost (USAN/INN)
FORMULA     C21H36O5
EXACT_MASS  368.2563
MOL_WEIGHT  368.5075
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
REMARK      Same as: C06872
            ATC code: G02AD04
            Chemical structure group: DG00449
            Product (DG00449): D00682<US>
EFFICACY    Oxytocic, Prostaglandin F receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 35700-23-3
            PubChem: 7849402
            ChEBI: 3403
            LigandBox: D02343
            NIKKAJI: J17.442D
ATOM        26
            1   C1b C    28.2749  -13.9736
            2   C1b C    29.4679  -14.6624
            3   C1b C    30.6609  -13.9736
            4   C6a C    31.8540  -14.6624
            5   O6a O    33.0470  -13.9736
            6   C1y C    23.2740  -16.4533
            7   C1y C    23.2740  -15.0757
            8   C1y C    21.9653  -14.6624
            9   C1x C    21.1388  -15.7645
            10  C1y C    21.9653  -16.8666
            11  O1a O    21.5442  -13.3508
            12  O1a O    21.5442  -18.1783
            13  C1b C    24.4670  -13.9736
            14  C2b C    25.5913  -14.6624
            15  C2b C    27.1755  -14.6624
            16  O6a O    31.8540  -16.0397
            17  C2b C    24.4670  -17.6243
            18  C2b C    25.6601  -16.9355
            19  C1d C    26.8531  -17.6243
            20  C1b C    28.0461  -16.9355
            21  C1b C    29.2392  -17.6243
            22  C1b C    30.4322  -16.9355
            23  C1b C    31.6252  -17.6243
            24  C1a C    25.8791  -18.5983
            25  O1a O    27.8273  -18.5983
            26  C1a C    32.8056  -16.9427
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1 #Down
            11   10  12 1 #Down
            12    7  13 1 #Down
            13   13  14 1
            14   14  15 2
            15    1  15 1
            16    4  16 2
            17    6  17 1 #Up
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  24 1 #Up
            25   19  25 1 #Down
            26   23  26 1
///
ENTRY       D02344                      Drug
NAME        Cefamandole (USAN/INN)
FORMULA     C18H18N6O5S2
EXACT_MASS  462.078
MOL_WEIGHT  462.5027
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06879
            ATC code: J01DC03
            Chemical structure group: DG00559
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 34444-01-4
            PubChem: 7849403
            ChEBI: 3480
            PDB-CCD: SMX
            LigandBox: D02344
            NIKKAJI: J17.432G
ATOM        31
            1   C1y C    27.2763  -14.8861
            2   N1y N    27.2763  -16.2847
            3   C2y C    28.4875  -16.9838
            4   C2y C    29.6988  -16.2847
            5   C1x C    29.6988  -14.8861
            6   S2x S    28.4875  -14.1868
            7   C1y C    25.8776  -14.8861
            8   C5x C    25.8776  -16.2847
            9   N1b N    24.6666  -14.1868
            10  C5a C    23.4552  -14.8861
            11  O5a O    23.4552  -16.2847
            12  O5x O    24.6666  -16.9838
            13  C1c C    22.2440  -14.1868
            14  C1b C    30.9286  -16.9949
            15  C6a C    28.4875  -18.3822
            16  O6a O    27.2595  -19.0914
            17  O6a O    29.6818  -19.0719
            18  C8y C    21.0133  -14.8977
            19  C8x C    19.8035  -14.1992
            20  C8x C    18.5938  -14.8977
            21  C8x C    18.5938  -16.2945
            22  C8x C    19.8035  -16.9930
            23  C8x C    21.0133  -16.2945
            24  O1a O    22.2440  -12.7836
            25  S2a S    32.1447  -16.2931
            26  C8y C    33.3557  -16.9925
            27  N5x N    33.7794  -18.2378
            28  N5x N    35.1786  -18.2682
            29  N5x N    35.6400  -16.9469
            30  N4y N    34.5259  -16.0999
            31  C1a C    34.5246  -14.6899
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
///
ENTRY       D02345                      Drug
NAME        Cefoxitin (USAN/INN)
FORMULA     C16H17N3O7S2
EXACT_MASS  427.0508
MOL_WEIGHT  427.4521
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06887
            ATC code: J01DC01
            Chemical structure group: DG00557
            Product (DG00557): D00913<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 35607-66-0
            PubChem: 7849404
            ChEBI: 209807
            PDB-CCD: CFX
            LigandBox: D02345
            NIKKAJI: J17.441F
ATOM        28
            1   C1y C    29.4154  -15.3449
            2   N1y N    29.4154  -16.7127
            3   C2y C    30.6000  -17.3964
            4   C2y C    31.7845  -16.7127
            5   C1x C    31.7845  -15.3449
            6   S2x S    30.6000  -14.6611
            7   C1z C    28.0476  -15.3449
            8   C5x C    28.0476  -16.7127
            9   N1b N    26.8633  -14.6611
            10  C5a C    25.6788  -15.3449
            11  O5a O    25.6788  -16.7127
            12  O5x O    26.8633  -17.3964
            13  C1b C    24.4943  -14.6611
            14  C1b C    32.9871  -17.4074
            15  C6a C    30.6000  -18.7640
            16  O6a O    29.3990  -19.4575
            17  O6a O    31.7678  -19.4383
            18  O2a O    28.0476  -13.1561
            19  C1a C    29.2296  -12.4736
            20  O7a O    34.1771  -16.7209
            21  C7a C    35.3803  -17.4162
            22  N1a N    36.5643  -16.7333
            23  O6a O    35.3800  -18.8297
            24  C8y C    23.2996  -15.3504
            25  S2x S    22.1731  -14.5147
            26  C8x C    21.0322  -15.3260
            27  C8x C    21.4512  -16.6618
            28  C8x C    22.8511  -16.6761
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2
///
ENTRY       D02346                      Drug
NAME        Lincomycin hydrochloride hydrate (JP18/USP);
            LCM;
            Lincocin (TN)
FORMULA     C18H34N2O6S. HCl. H2O
EXACT_MASS  460.201
MOL_WEIGHT  461.0136
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Same as: C14002
            Therapeutic category: 6112
            ATC code: J01FF02
            Chemical structure group: DG00607
            Product (DG00607): D02346<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 7179-49-9
            PubChem: 7849405
            ChEBI: 6472
            LigandBox: D02346
            NIKKAJI: J1.591.912D
ATOM        29
            1   X   Cl   42.2026  -19.1151
            2   O0  O    45.2623  -19.1151
            3   C1y C    33.7529  -17.8570
            4   C1c C    32.5531  -17.1614
            5   O2x O    34.9700  -17.1614
            6   C1y C    33.7529  -19.2480
            7   N1b N    31.3475  -17.8570
            8   C1c C    32.5415  -15.4923
            9   C1y C    36.1698  -17.8570
            10  C1y C    34.9700  -19.9436
            11  O1a O    32.5531  -19.9493
            12  C5a C    30.1363  -17.1673
            13  C1a C    33.7356  -14.7851
            14  O1a O    31.3300  -14.8026
            15  C1y C    36.1698  -19.2480
            16  S2a S    37.3813  -17.1614
            17  O1a O    34.9700  -21.3463
            18  C1y C    28.9248  -17.8570
            19  O5a O    30.1363  -15.7762
            20  O1a O    37.3813  -19.9436
            21  C1a C    38.5869  -17.8570
            22  C1x C    29.3537  -19.1728
            23  N1y N    27.5453  -17.8570
            24  C1y C    28.2349  -19.9841
            25  C1x C    27.1222  -19.1728
            26  C1a C    26.7280  -16.7383
            27  C1b C    28.2349  -21.3695
            28  C1b C    27.0295  -22.0535
            29  C1a C    25.8239  -21.3579
BOND        28
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     4   7 1 #Down
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     6  11 1 #Up
            9     7  12 1
            10    8  13 1
            11    8  14 1 #Down
            12    9  15 1
            13    9  16 1 #Down
            14   10  17 1 #Up
            15   18  12 1 #Down
            16   12  19 2
            17   15  20 1 #Down
            18   16  21 1
            19   18  22 1
            20   18  23 1
            21   22  24 1
            22   23  25 1
            23   23  26 1
            24   24  27 1 #Up
            25   27  28 1
            26   28  29 1
            27   10  15 1
            28   24  25 1
///
ENTRY       D02347                      Drug
NAME        Dantrolene (USAN/INN)
FORMULA     C14H10N4O5
EXACT_MASS  314.0651
MOL_WEIGHT  314.253
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C06939
            ATC code: M03CA01
            Chemical structure group: DG00778
            Product (DG00778): D02274<JP/US>
EFFICACY    Skeletal muscle relaxant
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP1A2 [HSA:1544], CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 7261-97-4
            PubChem: 7849406
            ChEBI: 4317
            LigandBox: D02347
            NIKKAJI: J8.920F
ATOM        23
            1   C8y C    15.5572  -14.7001
            2   C8y C    14.3407  -14.0007
            3   O2x O    16.6972  -13.8713
            4   C8x C    15.9920  -16.0399
            5   C8x C    13.1243  -14.7001
            6   C8x C    14.3407  -12.5904
            7   C8y C    17.8373  -14.7001
            8   C8x C    17.4023  -16.0399
            9   C8x C    11.9079  -14.0007
            10  C8x C    13.1243  -11.8911
            11  C2b C    19.0535  -14.0007
            12  C8y C    11.9079  -12.5904
            13  N2b N    20.2759  -14.7001
            14  N2b N    10.6857  -11.8911 #+
            15  N1y N    21.6330  -14.0007
            16  O3a O     9.4224  -12.6842
            17  O3a O    10.6915  -10.4808 #-
            18  C1x C    22.7850  -14.5648
            19  C5x C    21.6450  -12.5904
            20  C5x C    23.7252  -13.5190
            21  N1x N    23.0669  -12.3025
            22  O5x O    20.6049  -11.9315
            23  O5x O    25.0300  -13.5251
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 2
            23    7   8 2
            24   10  12 1
            25   20  21 1
///
ENTRY       D02348                      Drug
NAME        Dicloxacillin (USAN/INN)
FORMULA     C19H17Cl2N3O5S
EXACT_MASS  469.0266
MOL_WEIGHT  470.3264
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C06950
            ATC code: J01CF01
            Chemical structure group: DG00540
            Product (DG00540): D02137<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 3116-76-5
            PubChem: 7849407
            ChEBI: 4511
            LigandBox: D02348
            NIKKAJI: J3.048A
ATOM        30
            1   C1y C    27.5483  -13.9150
            2   C5x C    27.5483  -15.2792
            3   N1y N    28.9125  -15.2792
            4   C1y C    28.9125  -13.9150
            5   C1y C    30.2085  -15.6884
            6   C1z C    31.0270  -14.5971
            7   S2x S    30.2085  -13.5058
            8   C1a C    31.9819  -15.5520
            9   C1a C    31.9819  -13.6422
            10  C6a C    30.6859  -17.0526
            11  O6a O    32.0501  -17.0526
            12  O6a O    29.8674  -18.1440
            13  N1b N    26.3888  -13.2329
            14  C5a C    25.2292  -13.9150
            15  O5x O    26.3888  -15.9613
            16  O5a O    25.2292  -15.2792
            17  C8y C    24.0015  -13.2329
            18  C8y C    24.0015  -11.8688
            19  O2x O    22.7040  -11.4472
            20  N5x N    21.9022  -12.5508
            21  C8y C    22.7040  -13.6545
            22  C8y C    22.7040  -16.2464
            23  C8y C    21.5291  -16.9248
            24  C8x C    21.5290  -18.2890
            25  C8x C    22.7104  -18.9710
            26  C8x C    23.8854  -18.2928
            27  C8y C    23.8854  -16.9286
            28  C1a C    25.1051  -11.0669
            29  X   Cl   20.3568  -16.2478
            30  X   Cl   25.0568  -16.2521
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1
///
ENTRY       D02349                      Drug
NAME        Dipivefrin (USAN);
            Dipivefrine (INN)
FORMULA     C19H29NO5
EXACT_MASS  351.2046
MOL_WEIGHT  351.4373
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C06963
            ATC code: S01EA02
            Chemical structure group: DG01129
            Product (DG01129): D01017<JP>
EFFICACY    Antiglaucoma, Adrenergic receptor agonist
COMMENT     Active form of prodrug: Adrenaline (Epinephrine) [DR:D00095]
            Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 52365-63-6
            PubChem: 7849408
            ChEBI: 4646
            LigandBox: D02349
            NIKKAJI: J244.400C
ATOM        25
            1   C8y C    10.7100  -23.0300
            2   C8y C    10.7100  -24.4300
            3   C8x C    11.9000  -22.3300
            4   O7a O     9.5200  -22.3300
            5   C8x C    11.9700  -25.0600
            6   O7a O     9.5900  -25.0600
            7   C8y C    13.1600  -22.9600
            8   C7a C     9.5200  -21.0000
            9   C8x C    13.1600  -24.3600
            10  C1c C    14.3500  -22.2600
            11  C1d C     8.2600  -20.3000
            12  O6a O    10.7100  -20.2300
            13  C1b C    15.5400  -22.8900
            14  O1a O    14.3500  -20.8600
            15  N1b N    16.7394  -22.1679
            16  C1a C    17.9665  -22.8466
            17  C7a C     9.5900  -26.4600
            18  C1d C     8.3776  -27.1600
            19  O6a O    10.8024  -27.1600
            20  C1a C     7.1821  -26.4696
            21  C1a C     8.3775  -28.5598
            22  C1a C     7.1820  -27.8503
            23  C1a C     7.0593  -21.0199
            24  C1a C     8.2369  -18.9002
            25  C1a C     7.0362  -19.6201
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 1
            14    7   9 2
            15   13  15 1
            16   15  16 1
            17    6  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   18  21 1
            22   18  22 1
            23   11  23 1
            24   11  24 1
            25   11  25 1
///
ENTRY       D02350                      Drug
NAME        Fenoprofen (USAN/INN)
FORMULA     C15H14O3
EXACT_MASS  242.0943
MOL_WEIGHT  242.2699
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      Same as: C06997
            ATC code: M01AE04
            Chemical structure group: DG00754
            Product (DG00754): D00968<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 31879-05-7
            PubChem: 7849409
            ChEBI: 5004
            LigandBox: D02350
            NIKKAJI: J252.831B
ATOM        18
            1   C8x C    21.1400  -14.8400
            2   C8x C    21.1400  -16.2400
            3   C8x C    22.3524  -16.9400
            4   C8x C    23.5649  -16.2400
            5   C8y C    23.5649  -14.8400
            6   C8x C    22.3524  -14.1400
            7   O2a O    24.8024  -14.1400
            8   C8y C    26.0149  -14.8400
            9   C8x C    27.2273  -14.1400
            10  C8x C    26.0149  -16.2400
            11  C8x C    27.2273  -16.9400
            12  C8x C    28.4397  -16.2400
            13  C8y C    28.4397  -14.8400
            14  C1c C    29.6324  -14.1400
            15  C6a C    30.8449  -14.8400
            16  O6a O    32.0573  -14.1400
            17  C1a C    29.6274  -12.7401
            18  O6a O    30.8449  -16.2398
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   15  18 2
///
ENTRY       D02351                      Drug
NAME        Mafenide (USAN/INN)
FORMULA     C7H10N2O2S
EXACT_MASS  186.0463
MOL_WEIGHT  186.2315
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
REMARK      Same as: C07106
            ATC code: D06BA03
            Chemical structure group: DG00404
            Product (DG00404): D01166<US>
EFFICACY    Antibacterial
COMMENT     Sulfonamide
INTERACTION  
DBLINKS     CAS: 138-39-6
            PubChem: 7849410
            ChEBI: 6633
            PDB-CCD: 6LH
            LigandBox: D02351
            NIKKAJI: J812E
ATOM        12
            1   C8y C    19.6700  -16.2400
            2   C8x C    18.5500  -15.5400
            3   C8x C    19.6700  -17.5700
            4   S4a S    20.8600  -15.5400
            5   C8x C    17.3600  -16.2400
            6   C8x C    18.5500  -18.2000
            7   O3c O    22.1900  -14.8400
            8   N1a N    21.7000  -17.0100
            9   C8y C    17.3600  -17.5700
            10  C1b C    16.2400  -18.2000
            11  N1a N    15.0500  -17.5700
            12  O3c O    20.1600  -14.3276
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1
            12    4  12 2
///
ENTRY       D02352                      Drug
NAME        Cefaclor (USP);
            Cefaclor monohydrate;
            Ceclor (TN)
FORMULA     C15H14ClN3O4S. H2O
EXACT_MASS  385.0499
MOL_WEIGHT  385.8226
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC04
            Chemical structure group: DG00560
            Product (DG00560): D00256<JP> D02352<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 70356-03-5
            PubChem: 7849411
            LigandBox: D02352
ATOM        25
            1   C1y C    29.3164  -14.8915
            2   N1y N    29.3164  -16.2906
            3   C2y C    30.5281  -16.9900
            4   C2y C    31.7398  -16.2906
            5   C1x C    31.7398  -14.8915
            6   S2x S    30.5281  -14.1919
            7   C1y C    27.9173  -14.8915
            8   C5x C    27.9173  -16.2906
            9   N1b N    26.7057  -14.1919
            10  C5a C    25.4938  -14.8915
            11  O5a O    25.4938  -16.2906
            12  O5x O    26.7057  -16.9900
            13  C1c C    24.2822  -14.1919
            14  X   Cl   32.9701  -17.0012
            15  C6a C    30.5281  -18.3890
            16  O6a O    29.2996  -19.0984
            17  O6a O    31.7228  -19.0789
            18  C8y C    23.0510  -14.9031
            19  C8x C    21.8409  -14.2044
            20  C8x C    20.6307  -14.9031
            21  C8x C    20.6307  -16.3005
            22  C8x C    21.8409  -16.9992
            23  C8x C    23.0510  -16.3005
            24  N1a N    24.2822  -12.7883
            25  O0  O    34.7200  -15.0500
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       D02353                      Drug
NAME        Cefadroxil (USP);
            Cefadroxil monohydrate;
            Duricef (TN)
FORMULA     C16H17N3O5S. H2O
EXACT_MASS  381.0995
MOL_WEIGHT  381.4036
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB05
            Chemical structure group: DG00551
            Product (DG00551): D02353<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 66592-87-8
            PubChem: 7849412
            ChEBI: 53667
            LigandBox: D02353
            NIKKAJI: J252.792H
ATOM        26
            1   C1y C    30.2264  -14.8915
            2   N1y N    30.2264  -16.2906
            3   C2y C    31.4381  -16.9900
            4   C2y C    32.6498  -16.2906
            5   C1x C    32.6498  -14.8915
            6   S2x S    31.4381  -14.1919
            7   C1y C    28.8273  -14.8915
            8   C5x C    28.8273  -16.2906
            9   N1b N    27.6157  -14.1919
            10  C5a C    26.4038  -14.8915
            11  O5a O    26.4038  -16.2906
            12  O5x O    27.6157  -16.9900
            13  C1c C    25.1922  -14.1919
            14  C1a C    33.8801  -17.0012
            15  C6a C    31.4381  -18.3890
            16  O6a O    30.2096  -19.0984
            17  O6a O    32.6328  -19.0789
            18  C8y C    23.9610  -14.9031
            19  C8x C    22.7509  -14.2044
            20  C8x C    21.5407  -14.9031
            21  C8y C    21.5407  -16.3005
            22  C8x C    22.7509  -16.9992
            23  C8x C    23.9610  -16.3005
            24  N1a N    25.1922  -12.7883
            25  O1a O    20.3421  -16.9928
            26  O0  O    35.6300  -15.0500
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
///
ENTRY       D02354                      Drug
NAME        Thiethylperazine (USAN/INN)
FORMULA     C22H29N3S2
EXACT_MASS  399.1803
MOL_WEIGHT  399.6158
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C07132
            ATC code: R06AD03
            Chemical structure group: DG01102
EFFICACY    Anti-emetic, Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1420-55-9
            PubChem: 7849413
            ChEBI: 9544
            LigandBox: D02354
            NIKKAJI: J3.667F
ATOM        27
            1   C8y C    28.6440  -19.9600
            2   N1y N    29.8570  -19.2568
            3   C8y C    28.6440  -21.3490
            4   C8x C    27.4310  -19.2568
            5   C8y C    31.0642  -19.9600
            6   S2x S    29.8570  -22.0579
            7   C8x C    27.4310  -22.0579
            8   C8x C    26.2179  -19.9600
            9   C8y C    31.0642  -21.3490
            10  C8x C    32.2714  -19.2568
            11  C8x C    26.2179  -21.3490
            12  C8x C    32.2714  -22.0579
            13  C8y C    33.4785  -19.9600
            14  C8x C    33.4785  -21.3490
            15  S2a S    34.6953  -19.2606
            16  C1b C    35.9177  -19.9698
            17  C1a C    37.1220  -19.2783
            18  C1b C    29.8580  -17.8253
            19  C1b C    31.0922  -17.1137
            20  C1b C    32.2806  -17.8001
            21  N1y N    33.4938  -17.1000
            22  C1x C    34.6721  -17.7806
            23  C1x C    35.8847  -17.0809
            24  N1y N    35.8849  -15.6809
            25  C1x C    34.7066  -15.0003
            26  C1x C    33.4941  -15.7000
            27  C1a C    37.1166  -14.9699
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
///
ENTRY       D02355                      Drug
NAME        Tolmetin (USAN/INN)
FORMULA     C15H15NO3
EXACT_MASS  257.1052
MOL_WEIGHT  257.2845
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      Same as: C07149
            ATC code: M01AB03 M02AA21
            Chemical structure group: DG00747
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 26171-23-3
            PubChem: 7849414
            ChEBI: 71941
            PDB-CCD: TLT
            LigandBox: D02355
            NIKKAJI: J20.519B
ATOM        19
            1   C8y C    22.2600  -21.7000
            2   C5a C    21.0000  -21.1400
            3   N4y N    23.3100  -20.8600
            4   C8x C    22.7500  -23.0300
            5   C8y C    19.7400  -21.7700
            6   O5a O    21.0000  -19.7400
            7   C8y C    24.5000  -21.6300
            8   C1a C    23.3100  -19.3900
            9   C8x C    24.0800  -23.0300
            10  C8x C    18.5500  -21.0700
            11  C8x C    19.7400  -23.1700
            12  C1b C    25.8300  -21.0700
            13  C8x C    17.3600  -21.7700
            14  C8x C    18.5500  -23.8700
            15  C6a C    26.8800  -21.7700
            16  C8y C    17.3600  -23.1700
            17  O6a O    28.3500  -21.1400
            18  O6a O    26.8800  -23.1700
            19  C1a C    16.1700  -23.8700
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2
///
ENTRY       D02356                      Drug
NAME        Verapamil (USAN/INN)
FORMULA     C27H38N2O4
EXACT_MASS  454.2832
MOL_WEIGHT  454.6016
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C07188
            ATC code: C08DA01
            Chemical structure group: DG00329
            Product (DG00329): D00619<JP/US>
EFFICACY    Antiarrhythmic, Vasodilator, Calcium channel blocker
COMMENT     Phenylalkylamine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 52-53-9
            PubChem: 7849415
            ChEBI: 77733 9948
            LigandBox: D02356
            NIKKAJI: J4.132G
ATOM        33
            1   C1d C    21.2293  -18.3108
            2   C8y C    20.0265  -19.0115
            3   C1b C    22.4436  -19.0056
            4   C1c C    21.2001  -16.9563
            5   C8x C    18.8122  -18.3108
            6   C8x C    20.0265  -20.4125
            7   C1b C    23.6580  -18.3049
            8   C1a C    22.4146  -16.2441
            9   C1a C    19.9916  -16.2557
            10  C8y C    17.5979  -19.0115
            11  C8x C    18.8122  -21.1190
            12  C1b C    24.8665  -18.9939
            13  C8y C    17.5979  -20.4125
            14  O2a O    16.3778  -18.3108
            15  N1c N    26.0808  -18.2991
            16  O2a O    16.3778  -21.1190
            17  C1a C    15.1634  -19.0115
            18  C1b C    27.2951  -18.9881
            19  C1a C    26.0808  -16.8455
            20  C1a C    15.1634  -20.4183
            21  C1b C    28.5094  -18.2932
            22  C8y C    29.7120  -18.9822
            23  C8x C    30.9265  -18.2815
            24  C8x C    29.6480  -20.3775
            25  C8y C    32.1351  -18.9764
            26  C8x C    30.9322  -21.0781
            27  C8y C    32.1409  -20.3716
            28  O2a O    33.3493  -18.2700
            29  O2a O    33.3610  -21.0722
            30  C1a C    34.5695  -18.9647
            31  C1a C    34.5752  -20.3658
            32  C3b C    21.2293  -19.7108
            33  N3a N    21.2293  -21.1108
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   11  13 1
            32   26  27 2
            33    1  32 1
            34   32  33 3
///
ENTRY       D02357                      Drug
NAME        Methysergide (USAN/INN)
FORMULA     C21H27N3O2
EXACT_MASS  353.2103
MOL_WEIGHT  353.458
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
REMARK      Same as: C07199
            ATC code: N02CA04
            Chemical structure group: DG00835
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist/antagonist
COMMENT     Ergot alkaloid
TARGET      HTR1A [HSA:3350] [KO:K04153]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR7 [HSA:3363] [KO:K04163]
INTERACTION  
DBLINKS     CAS: 361-37-5
            PubChem: 7849416
            ChEBI: 584020
            PDB-CCD: H8J
            LigandBox: D02357
            NIKKAJI: J76.430B
ATOM        26
            1   C8y C    20.5978  -18.4180
            2   C8y C    20.5686  -17.0663
            3   C8y C    21.7339  -19.1056
            4   C8y C    19.3624  -19.1056
            5   C2y C    21.6871  -16.3904
            6   C8x C    19.3857  -16.3845
            7   C1x C    22.9284  -18.4414
            8   C8x C    21.7339  -20.4747
            9   N4y N    19.3624  -20.4747
            10  C8x C    18.2030  -18.4297
            11  C1y C    22.9284  -17.0780
            12  C2x C    21.6990  -15.0269
            13  C8x C    18.2030  -17.0663
            14  C1a C    18.3779  -21.4595
            15  N1y N    24.1169  -16.4078
            16  C1y C    22.9457  -14.3568
            17  C1x C    24.1286  -15.0443
            18  C1a C    25.2880  -17.0896
            19  C5a C    22.9398  -12.9817
            20  N1b N    24.1228  -12.3001
            21  O5a O    21.7571  -12.3001
            22  C1c C    25.2997  -12.9760
            23  C1b C    26.4824  -12.2944
            24  C1b C    25.2940  -14.3393
            25  C1a C    27.6653  -12.9703
            26  O1a O    26.4767  -15.0269
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1
///
ENTRY       D02358                      Drug
NAME        Metoprolol (USAN/INN)
FORMULA     C15H25NO3
EXACT_MASS  267.1834
MOL_WEIGHT  267.3639
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07202
            ATC code: C07AB02
            Chemical structure group: DG00313
            Product (DG00313): D00601<JP/US> D00635<US>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 51384-51-1
            PubChem: 7849417
            ChEBI: 6904
            LigandBox: D02358
            NIKKAJI: J31.137E
ATOM        19
            1   O2a O    19.1800  -14.6300
            2   C1b C    20.3700  -13.9300
            3   C1c C    21.5600  -14.6300
            4   C1b C    22.7500  -13.9300
            5   O1a O    21.5600  -16.0300
            6   N1b N    24.0100  -14.6300
            7   C1c C    25.2000  -13.9300
            8   C1a C    26.3900  -14.6300
            9   C1a C    25.2000  -12.6000
            10  C8y C    19.1800  -16.0300
            11  C8x C    17.9900  -16.7300
            12  C8x C    17.9900  -18.1300
            13  C8y C    19.1800  -18.8300
            14  C8x C    20.3700  -18.1300
            15  C8x C    20.3700  -16.7300
            16  C1b C    19.1800  -20.2300
            17  C1b C    17.9900  -20.9300
            18  O2a O    16.8000  -20.2300
            19  C1a C    15.6100  -20.9300
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
///
ENTRY       D02359                      Drug
NAME        Ritodrine (USAN/INN)
FORMULA     C17H21NO3
EXACT_MASS  287.1521
MOL_WEIGHT  287.3535
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Same as: C07239
            ATC code: G02CA01
            Chemical structure group: DG00450
            Product (DG00450): D01263<JP>
EFFICACY    Tocolytic, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 26652-09-5
            PubChem: 7849418
            ChEBI: 8872
            LigandBox: D02359
            NIKKAJI: J243.804F
ATOM        21
            1   C8y C    22.1706  -18.9531
            2   C1c C    23.3594  -19.6524
            3   C8x C    22.1706  -17.5546
            4   C8x C    20.9119  -19.6524
            5   C1c C    24.5481  -18.9531
            6   O1a O    23.3594  -21.0509
            7   C8x C    20.9119  -16.8553
            8   C8x C    19.7232  -18.9531
            9   N1b N    25.7369  -19.7223
            10  C1a C    24.5481  -17.5546
            11  C8y C    19.7232  -17.5546
            12  C1b C    26.9956  -19.0230
            13  O1a O    18.4645  -16.8553
            14  C1b C    28.1843  -19.7223
            15  C8y C    29.3731  -19.0230
            16  C8x C    29.3730  -17.6245
            17  C8x C    30.6317  -19.7223
            18  C8x C    30.6317  -16.9252
            19  C8x C    31.8205  -19.0230
            20  C8y C    31.8205  -17.6245
            21  O1a O    33.0093  -16.9252
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8  11 2
            22   19  20 1
///
ENTRY       D02360                      Drug
NAME        Sertraline (INN)
FORMULA     C17H17Cl2N
EXACT_MASS  305.0738
MOL_WEIGHT  306.2296
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07246
            ATC code: N06AB06
            Chemical structure group: DG00945
            Product (DG00945): D00825<JP/US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 79617-96-2
            PubChem: 7849419
            ChEBI: 9123
            PDB-CCD: SRE
            LigandBox: D02360
            NIKKAJI: J33.072H
ATOM        20
            1   C8y C    21.8802  -16.0857
            2   C1y C    23.0855  -16.7936
            3   C8y C    21.8861  -14.6932
            4   C8x C    20.6808  -16.7878
            5   C8y C    23.0796  -18.1920
            6   C1x C    24.3083  -16.0974
            7   C1y C    23.0972  -13.9969
            8   C8x C    20.6808  -13.9912
            9   C8x C    19.4640  -16.0857
            10  C8x C    21.8744  -18.8823
            11  C8x C    24.3023  -18.8939
            12  C1x C    24.3140  -14.6990
            13  N1b N    23.1030  -12.5930
            14  C8x C    19.4640  -14.6932
            15  C8y C    21.8685  -20.2863
            16  C8x C    24.2966  -20.2980
            17  C1a C    24.3257  -11.8967
            18  C8y C    23.0738  -20.9884
            19  X   Cl   20.6517  -20.9826
            20  X   Cl   23.0678  -22.3868
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   18  20 1
            20    7  12 1
            21    9  14 2
            22   16  18 1
///
ENTRY       D02361                      Drug
NAME        Propiomazine (USAN/INN)
FORMULA     C20H24N2OS
EXACT_MASS  340.1609
MOL_WEIGHT  340.4824
REMARK      Same as: C07405
            ATC code: N05CM06
            Chemical structure group: DG00924
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 362-29-8
            PubChem: 7849420
            ChEBI: 8491
            LigandBox: D02361
            NIKKAJI: J5.699E
ATOM        24
            1   C8y C    21.5545  -17.6661
            2   N1y N    20.3443  -16.9620
            3   C8y C    21.5485  -19.0623
            4   C8x C    22.7528  -16.9737
            5   C8y C    19.1400  -17.6661
            6   C1b C    20.3443  -15.5717
            7   S2x S    20.3385  -19.7605
            8   C8x C    22.7528  -19.7546
            9   C8y C    23.9513  -17.6661
            10  C8y C    19.1342  -19.0623
            11  C8x C    17.9300  -16.9737
            12  C1c C    21.5485  -14.8735
            13  C8x C    23.9571  -19.0623
            14  C5a C    25.1554  -16.9620
            15  C8x C    17.9357  -19.7662
            16  C8x C    16.7315  -17.6718
            17  N1c N    21.5428  -13.4832
            18  C1a C    22.7470  -15.5717
            19  C1b C    26.3656  -17.6545
            20  O5a O    25.1497  -15.5717
            21  C8x C    16.7257  -19.0681
            22  C1a C    20.2862  -12.6979
            23  C1a C    22.7876  -12.6400
            24  C1a C    27.5699  -16.9564
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1
///
ENTRY       D02362                      Drug
NAME        Paroxetine (USP/INN);
            Paroxetine (TN)
FORMULA     C19H20FNO3
EXACT_MASS  329.1427
MOL_WEIGHT  329.3654
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07415
            ATC code: N06AB05
            Chemical structure group: DG00944
            Product (DG00944): D02260<JP/US> D05374<US> D05375<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
COMMENT     Fluoxetine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 61869-08-7
            PubChem: 7849421
            ChEBI: 7936
            PDB-CCD: 8PR
            LigandBox: D02362
            NIKKAJI: J259.859K
ATOM        24
            1   C1y C    24.7626  -18.6745
            2   C1y C    23.5491  -19.3721
            3   C8y C    24.7684  -17.3611
            4   C1x C    25.9759  -19.3721
            5   C1b C    22.3356  -18.6745
            6   C1x C    23.5491  -20.7791
            7   C8x C    25.9819  -16.6634
            8   C8x C    23.5549  -16.6634
            9   C1x C    25.9759  -20.7791
            10  O2a O    21.1161  -19.3721
            11  N1x N    24.7626  -21.4766
            12  C8x C    25.9819  -15.2624
            13  C8x C    23.5549  -15.2566
            14  C8y C    19.9026  -18.6686
            15  C8y C    24.7684  -14.5589
            16  C8x C    19.9086  -17.2733
            17  C8x C    18.6951  -19.3781
            18  X   F    24.7743  -13.2982
            19  C8y C    18.7008  -16.5699
            20  C8x C    17.4816  -18.6745
            21  C8y C    17.4816  -17.2733
            22  O2x O    18.4137  -15.1456
            23  O2x O    16.4848  -16.2829
            24  C1x C    16.9657  -14.8996
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    9  11 1
            25   13  15 1
            26   20  21 1
            27   23  24 1
///
ENTRY       D02363                      Drug
NAME        Ketanserin (USAN/INN)
FORMULA     C22H22FN3O3
EXACT_MASS  395.1645
MOL_WEIGHT  395.4268
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07464
            ATC code: C02KD01
            Chemical structure group: DG00265
EFFICACY    Antihypertensive, Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 74050-98-9
            PubChem: 7849422
            ChEBI: 6123
            LigandBox: D02363
            NIKKAJI: J12.099E
ATOM        29
            1   C8y C    36.3464  -12.6205
            2   C8y C    36.3464  -14.0201
            3   N4x N    35.1335  -11.9208
            4   C8x C    37.5594  -11.9208
            5   C8y C    35.1335  -14.7198
            6   C8x C    37.5594  -14.7198
            7   C8y C    33.9206  -12.6205
            8   C8x C    38.7723  -12.6205
            9   N4y N    33.9206  -14.0201
            10  O5x O    35.1335  -16.1194
            11  C8x C    38.7723  -14.0201
            12  O5x O    32.7076  -11.9208
            13  C1b C    32.7076  -14.7198
            14  C1b C    31.4947  -14.0201
            15  N1y N    30.2818  -14.7198
            16  C1x C    29.0688  -14.0201
            17  C1x C    30.2818  -16.1194
            18  C1x C    27.8559  -14.7198
            19  C1x C    29.0688  -16.8191
            20  C1y C    27.8559  -16.1194
            21  C5a C    26.6440  -16.8193
            22  O5a O    26.6442  -18.2187
            23  C8y C    25.4430  -16.1258
            24  C8x C    25.4437  -14.7004
            25  C8x C    24.2316  -13.9998
            26  C8y C    23.0189  -14.6992
            27  C8x C    23.0181  -16.1246
            28  C8x C    24.2302  -16.8252
            29  X   F    21.8155  -14.0036
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
///
ENTRY       D02364                      Drug
NAME        Lobeline (INN)
FORMULA     C22H27NO2
EXACT_MASS  337.2042
MOL_WEIGHT  337.4553
SOURCE      Lobelia inflata [TAX:308559]
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Same as: C07475
            Chemical structure group: DG01287
EFFICACY    Respiratory stimulant
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
DBLINKS     CAS: 90-69-7
            PubChem: 7849423
            ChEBI: 48723
            PDB-CCD: L0B
            LigandBox: D02364
            NIKKAJI: J9.320C
ATOM        25
            1   C8x C    24.7800  -17.5000
            2   C8x C    24.7800  -18.9000
            3   C8x C    26.0400  -19.6000
            4   C8x C    27.2300  -18.9000
            5   C8y C    27.2300  -17.5000
            6   C8x C    26.0400  -16.8000
            7   C5a C    28.4900  -16.8000
            8   C1b C    29.6800  -17.5000
            9   O5a O    28.4900  -15.4000
            10  C1y C    30.8700  -16.8000
            11  N1y N    32.0600  -17.5000
            12  C1y C    33.2500  -16.8000
            13  C1x C    33.2500  -15.4000
            14  C1x C    32.0600  -14.7000
            15  C1x C    30.8700  -15.4000
            16  C1b C    34.5100  -17.5000
            17  C1c C    35.7000  -16.8000
            18  C8y C    36.8900  -17.5000
            19  C8x C    36.8900  -18.9000
            20  C8x C    38.0800  -19.6000
            21  C8x C    39.3400  -18.9000
            22  C8x C    39.3400  -17.5000
            23  C8x C    38.0800  -16.8000
            24  O1a O    35.7000  -15.4000
            25  C1a C    32.0600  -19.1100
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10   10   8 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   17  24 1 #Down
            27   11  25 1
///
ENTRY       D02365                      Drug
NAME        Oxypurinol (USAN);
            Oxipurinol (INN)
FORMULA     C5H4N4O2
EXACT_MASS  152.0334
MOL_WEIGHT  152.1109
CLASS       Cardiovascular agent
             DG01503  Xanthine dehydrogenase inhibitor
            Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
REMARK      Same as: C07599
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION  
DBLINKS     CAS: 2465-59-0
            PubChem: 7849424
            ChEBI: 28315
            PDB-CCD: 141
            LigandBox: D02365
            NIKKAJI: J9.510I
ATOM        11
            1   C8y C    24.3791  -18.3794
            2   C8y C    24.3849  -16.9657
            3   N5x N    25.6042  -19.0803
            4   N4x N    23.0361  -18.8093
            5   C8y C    25.6042  -16.2646
            6   C8x C    23.0419  -16.5237
            7   C8y C    26.8236  -18.3794
            8   N5x N    22.1644  -17.6665
            9   N5x N    26.8236  -16.9657
            10  O1a O    25.6042  -14.9509
            11  O1a O    27.9489  -19.0803
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    6   8 2
            12    7   9 1
///
ENTRY       D02366                      Drug
NAME        Chloroquine (USP/INN)
FORMULA     C18H26ClN3
EXACT_MASS  319.1815
MOL_WEIGHT  319.8721
REMARK      Same as: C07625
            ATC code: P01BA01
            Chemical structure group: DG01014
            Product (DG01014): D02125<US>
EFFICACY    Antimalarial, Amebicide
COMMENT     Aminoquinoline derivative
INTERACTION  
DBLINKS     CAS: 54-05-7
            PubChem: 7849425
            ChEBI: 3638
            LigandBox: D02366
            NIKKAJI: J107.997B
ATOM        22
            1   N1b N    26.3944  -14.2238
            2   C1c C    27.6025  -13.5295
            3   C1b C    28.8103  -14.2296
            4   C1a C    27.6083  -12.1290
            5   C1b C    30.0243  -13.5352
            6   C1b C    31.2262  -14.2355
            7   N1c N    32.4401  -13.5470
            8   C1b C    33.6479  -14.2471
            9   C1b C    32.3758  -12.1464
            10  C1a C    34.8560  -13.5527
            11  C1a C    33.5838  -11.4521
            12  C8y C    26.3921  -15.6502
            13  C8y C    25.1585  -16.3601
            14  C8y C    25.1565  -17.7569
            15  N5x N    26.3651  -18.4570
            16  C8x C    27.5988  -17.7472
            17  C8x C    27.6008  -16.3503
            18  C8x C    23.9488  -15.6617
            19  C8x C    22.7392  -16.3601
            20  C8y C    22.7392  -17.7569
            21  C8x C    23.9488  -18.4553
            22  X   Cl   21.5275  -18.4565
BOND        23
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   12  17 2
            18   13  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  14 1
            23   20  22 1
///
ENTRY       D02367                      Drug
NAME        Desogestrel (USAN/INN)
FORMULA     C22H30O
EXACT_MASS  310.2297
MOL_WEIGHT  310.473
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C07629
            ATC code: G03AC09
            Product (mixture): D04484<JP/US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 54024-22-5
            PubChem: 7849426
            ChEBI: 4453
            LigandBox: D02367
            NIKKAJI: J12.635G
ATOM        23
            1   C1x C    19.6000  -28.7000
            2   C1x C    19.6000  -30.1000
            3   C2x C    20.7900  -30.8000
            4   C2y C    21.9800  -30.1000
            5   C1y C    21.9800  -28.7000
            6   C1x C    20.7900  -28.0000
            7   C1x C    23.1700  -30.8000
            8   C1x C    24.3600  -30.1000
            9   C1y C    24.3600  -28.7000
            10  C1y C    23.1700  -28.0000
            11  C1y C    25.5500  -28.0000
            12  C1z C    25.5500  -26.6700
            13  C1x C    24.3600  -25.9700
            14  C2y C    23.1700  -26.6700
            15  C1x C    27.9300  -28.0000
            16  C1x C    27.9300  -26.6700
            17  C1z C    26.7400  -25.9700
            18  C1b C    25.5500  -25.2700
            19  O1a O    26.7400  -24.6400
            20  C3b C    27.9300  -25.2700
            21  C3a C    29.1200  -24.6400
            22  C1a C    24.3600  -24.6400
            23  C2a C    21.9547  -25.9749
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 3
            25   18  22 1
            26   14  23 2
///
ENTRY       D02368                      Drug
NAME        Gemcitabine (USAN/INN)
FORMULA     C9H11F2N3O4
EXACT_MASS  263.0718
MOL_WEIGHT  263.1981
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Same as: C07650
            ATC code: L01BC05
            Chemical structure group: DG00688
            Product (DG00688): D01155<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      RRM1 [HSA:6240] [KO:K10807]
INTERACTION  
DBLINKS     CAS: 95058-81-4
            PubChem: 7849427
            ChEBI: 175901
            PDB-CCD: GEO
            LigandBox: D02368
            NIKKAJI: J357.909C
ATOM        18
            1   C1y C    19.0557  -17.4176
            2   N4y N    20.4356  -16.3930
            3   C1z C    18.6979  -18.7435
            4   O2x O    17.9211  -16.5985
            5   C8y C    21.6236  -16.9735
            6   C8x C    20.4467  -14.9188
            7   C1y C    17.2276  -18.7482
            8   X   F    18.6880  -20.1778
            9   X   F    19.9297  -18.7465
            10  C1y C    16.7916  -17.4248
            11  N5x N    22.8007  -16.2338
            12  O5x O    21.6514  -18.2899
            13  C8x C    21.5224  -14.1604
            14  O1a O    16.3677  -19.8363
            15  C1b C    15.5996  -17.0434
            16  C8y C    22.8433  -14.8413
            17  O1a O    14.5701  -18.0792
            18  N1a N    23.9337  -13.9931
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1 #Down
            14   10  15 1 #Up
            15   11  16 2
            16   15  17 1
            17   16  18 1
            18    7  10 1
            19   13  16 1
///
ENTRY       D02369                      Drug
NAME        Histrelin (USAN/INN);
            Vantas (TN)
FORMULA     C66H86N18O12
EXACT_MASS  1322.6673
MOL_WEIGHT  1323.5024
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Same as: C07671
            ATC code: L02AE05
            Chemical structure group: DG00733
            Product (DG00733): D02116<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 76712-82-8
            PubChem: 7849428
            ChEBI: 5739
            LigandBox: D02369
            NIKKAJI: J39.173E
ATOM        96
            1   C8y C    12.3200  -12.7400
            2   C8y C    12.8100  -11.4100
            3   C1b C    11.1300  -13.4400
            4   C8x C    13.4400  -13.5800
            5   C8y C    14.1400  -11.4100
            6   C8x C    12.1100  -10.2200
            7   C1c C    11.1300  -14.8400
            8   N4x N    14.6300  -12.8100
            9   C8x C    14.8400  -10.2900
            10  C8x C    12.8100   -9.0300
            11  N1b N     9.9400  -15.5400
            12  C5a C    12.3200  -15.5400
            13  C8x C    14.2100   -9.0300
            14  C5a C     8.7500  -14.8400
            15  N1b N    13.5800  -14.8400
            16  O5a O    12.3200  -16.9400
            17  C1c C     7.5600  -15.5400
            18  O5a O     8.7500  -13.4400
            19  C1c C    14.7700  -15.5400
            20  C1b C     7.5600  -16.9400
            21  N1b N     6.3000  -14.8400
            22  C5a C    15.9600  -14.8400
            23  C1b C    14.7700  -16.9400
            24  C8y C     8.7500  -17.6400
            25  C5a C     5.1100  -15.5400
            26  N1b N    17.1500  -15.5400
            27  O5a O    15.9600  -13.4400
            28  O1a O    15.9600  -17.6400
            29  C8x C    10.0100  -17.0800
            30  N5x N     8.7500  -19.0400
            31  C1y C     3.9200  -14.8400
            32  O5a O     5.1100  -16.9400
            33  C1c C    18.3400  -14.8400
            34  N4x N    10.9200  -17.9900
            35  C8x C    10.2900  -19.2500
            36  C1x C     2.7300  -15.4000
            37  N1x N     3.9200  -13.4400
            38  C1b C    18.3400  -13.4400
            39  C5a C    19.6000  -15.5400
            40  C1x C     1.7500  -14.3500
            41  C5x C     2.4500  -13.1600
            42  C8y C    19.6000  -12.7400
            43  N1b N    20.7900  -14.8400
            44  O5a O    19.6000  -16.9400
            45  O5x O     1.8900  -11.9000
            46  C8x C    20.7900  -13.4400
            47  C8x C    19.6000  -11.3400
            48  C1c C    21.9800  -15.5400
            49  C8x C    21.9800  -12.7400
            50  C8x C    20.7900  -10.7100
            51  C5a C    23.1700  -14.8400
            52  C8y C    21.9800  -11.3400
            53  N1b N    24.3600  -15.5400
            54  O5a O    23.1700  -13.4400
            55  O1a O    23.1700  -10.7100
            56  C1c C    25.5500  -14.8400
            57  C5a C    26.8100  -15.5400
            58  C1b C    25.5500  -13.4400
            59  N1b N    28.0000  -14.8400
            60  O5a O    26.8100  -16.9400
            61  C1c C    26.8100  -12.7400
            62  C1c C    29.1900  -15.5400
            63  C1a C    26.8100  -11.3400
            64  C1a C    28.0000  -13.4400
            65  C5a C    30.3800  -14.8400
            66  C1b C    29.1900  -16.9400
            67  N1y N    31.5700  -15.5400
            68  O5a O    30.3800  -13.4400
            69  C1b C    28.0000  -17.6400
            70  C1y C    32.9700  -15.5400
            71  C1x C    31.2200  -16.8700
            72  C1b C    28.0000  -19.0400
            73  C1x C    33.4600  -16.8700
            74  C5a C    34.2300  -14.8400
            75  C1x C    32.3400  -17.6400
            76  N1b N    26.8100  -19.7400
            77  N1b N    35.4200  -15.5400
            78  O5a O    34.2300  -13.4400
            79  C2c C    25.5500  -19.0400
            80  N1a N    24.3600  -19.7400
            81  N2a N    25.5500  -17.6400
            82  C1b C    21.9800  -17.4300
            83  C8y C    20.7900  -18.1300
            84  C8x C    19.4600  -17.7100
            85  N4y N    18.6900  -18.9000
            86  C8x C    19.5300  -19.9500
            87  N5x N    20.7900  -19.5300
            88  C1b C    17.2900  -18.9000
            89  C8y C    16.5900  -20.1600
            90  C8x C    15.1900  -20.1600
            91  C8x C    14.4900  -21.4200
            92  C8x C    15.2600  -22.6100
            93  C8x C    16.6600  -22.6100
            94  C8x C    17.3600  -21.3500
            95  C1b C    36.6353  -14.8449
            96  C1a C    37.8237  -15.5377
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1 #Up
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   17  14 1 #Down
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   31  25 1 #Down
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1 #Up
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   56  58 1 #Up
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 1 #Down
            66   65  67 1
            67   65  68 2
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   69  72 1
            72   70  73 1
            73   70  74 1 #Down
            74   71  75 1
            75   72  76 1
            76   74  77 1
            77   74  78 2
            78   76  79 1
            79   79  80 1
            80   79  81 2
            81    5   8 1
            82   10  13 1
            83   34  35 1
            84   40  41 1
            85   50  52 1
            86   73  75 1
            87   48  82 1 #Up
            88   82  83 1
            89   83  84 2
            90   84  85 1
            91   85  86 1
            92   86  87 2
            93   83  87 1
            94   85  88 1
            95   88  89 1
            96   89  90 2
            97   90  91 1
            98   91  92 2
            99   92  93 1
            100  93  94 2
            101  89  94 1
            102  77  95 1
            103  95  96 1
///
ENTRY       D02370                      Drug
NAME        Clavulanate potassium (JP18/USP);
            CVA
FORMULA     C8H8NO5. K
EXACT_MASS  237.004
MOL_WEIGHT  237.2511
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01487  Clavam
             DG01479  beta-Lactamase inhibitor
REMARK      Chemical structure group: DG01261
            Product (mixture): D06485<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      beta-lactamases
DBLINKS     CAS: 61177-45-5
            PubChem: 7849429
            ChEBI: 85264
            LigandBox: D02370
            NIKKAJI: J86.067K
ATOM        15
            1   C1x C    12.7849  -10.4559
            2   C5x C    12.7849  -11.8603
            3   N1y N    14.1893  -11.8603
            4   C1y C    14.1893  -10.4559
            5   C1y C    15.5234  -12.2815
            6   C2y C    16.3659  -11.1580
            7   O2x O    15.5234  -10.0345
            8   C6a C    16.0149  -13.6156
            9   O6a O    17.4192  -13.6156 #-
            10  O6a O    15.1722  -14.7390
            11  O5x O    11.5912  -12.5624
            12  C2b C    17.7659  -11.1580
            13  C1b C    18.4814   -9.9184
            14  O1a O    19.8798   -9.9183
            15  Z   K    18.9700  -13.6500 #+
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     5   8 1 #Down
            10    8   9 1
            11    8  10 2
            12    2  11 2
            13    6  12 2
            14   12  13 1
            15   13  14 1
///
ENTRY       D02371                      Drug
NAME        Clocapramine hydrochloride hydrate (JP18);
            Clofekton (TN)
FORMULA     C28H37ClN4O. 2HCl. H2O
EXACT_MASS  570.2295
MOL_WEIGHT  572.0097
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      Therapeutic category: 1179
            Chemical structure group: DG01313
            Product (DG01313): D02371<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Iminodibenzyl derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     PubChem: 7849430
            LigandBox: D02371
ATOM        37
            1   C1x C    15.4700  -20.7200
            2   C8y C    14.6300  -19.6000
            3   C8y C    14.9800  -18.2700
            4   N1y N    16.2400  -17.7100
            5   C1x C    16.8700  -20.7200
            6   C8y C    17.5000  -18.3400
            7   C8y C    17.7800  -19.6700
            8   C8x C    13.9300  -17.2900
            9   C8y C    12.6000  -17.7100
            10  C8x C    12.2500  -19.0400
            11  C8x C    13.3000  -20.0200
            12  C8x C    19.1100  -20.0900
            13  C8x C    20.1600  -19.1800
            14  C8x C    19.8800  -17.7800
            15  C8x C    18.5500  -17.3600
            16  C1b C    16.2718  -16.3104
            17  C1b C    17.4753  -15.6512
            18  C1b C    18.7026  -16.3967
            19  N1y N    19.9275  -15.7254
            20  C1x C    21.1515  -16.4686
            21  C1x C    22.3791  -15.7955
            22  C1z C    22.4100  -14.3959
            23  C1x C    21.1860  -13.6527
            24  C1x C    19.9584  -14.3257
            25  N1y N    23.6198  -13.7329
            26  C1x C    24.7888  -14.4431
            27  C1x C    26.0166  -13.7703
            28  C1x C    26.0478  -12.3707
            29  C1x C    24.8788  -11.6605
            30  C1x C    23.5810  -12.3332
            31  C5a C    23.7499  -15.7544
            32  N1a N    24.9621  -15.0852
            33  O5a O    23.7230  -17.1500
            34  X   Cl   11.5863  -16.7444
            35  X   Cl   24.9200  -18.7600
            36  O0  O    25.3400  -20.5100
            37  X   Cl   24.9200  -18.7600
BOND        38
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   22  31 1
            36   31  32 1
            37   31  33 2
            38    9  34 1
BRACKET     1    23.3100  -19.3900   23.3100  -17.9900
            1    25.6900  -17.9900   25.6900  -19.3900
            1  2
  ORIGINAL  1   35
  REPEAT    1   37
///
ENTRY       D02372                      Drug
NAME        Perospirone hydrochloride hydrate (JAN);
            Lullan (TN)
FORMULA     C23H30N4O2S. 2H2O. HCl
EXACT_MASS  498.2068
MOL_WEIGHT  499.0664
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
REMARK      Therapeutic category: 1179
            Product: D02372<JP>
EFFICACY    Antipsychotic, Serotonin receptor antagonist, Dopamine D2 receptor antagonist
COMMENT     Serotonin-dopamine antagonists (SDA)
            Buspirone derivative
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     PubChem: 7849431
            LigandBox: D02372
ATOM        33
            1   C1x C    10.0800  -16.9400
            2   N1y N    10.0800  -18.3400
            3   C1x C    11.2924  -19.0400
            4   C1x C    12.5049  -18.3400
            5   N1y N    12.5049  -16.9400
            6   C1x C    11.2924  -16.2400
            7   C8y C     8.8676  -19.0400
            8   N5x N     7.7548  -18.2206
            9   S2x S     6.6360  -19.0276
            10  C8y C     7.0578  -20.3410
            11  C8y C     8.4373  -20.3458
            12  C1b C    13.7360  -16.2290
            13  C1b C    14.9412  -16.9247
            14  C1b C    16.1235  -16.2419
            15  C1b C    17.3175  -16.9312
            16  N1y N    18.5054  -16.2452
            17  C5x C    19.3019  -17.3734
            18  C1y C    20.6813  -16.9550
            19  C1y C    20.6180  -15.5803
            20  C5x C    19.3128  -15.1492
            21  C1x C    21.8203  -17.6609
            22  C1x C    23.0362  -16.9668
            23  C1x C    23.0429  -15.5922
            24  C1x C    21.8339  -14.8863
            25  C8x C     6.3537  -21.5511
            26  C8x C     7.0495  -22.7659
            27  C8x C     8.4290  -22.7706
            28  C8x C     9.1331  -21.5606
            29  O5x O    18.8797  -13.7910
            30  O5x O    18.8534  -18.6799
            31  X   Cl   14.4900  -21.2800
            32  O0  O    19.5300  -21.2100
            33  O0  O    19.5300  -21.2100
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   10  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   11  28 2
            33   20  29 2
            34   17  30 2
BRACKET     1    17.5700  -22.1900   17.5700  -20.3700
            1    20.1600  -20.3700   20.1600  -22.1900
            1  2
  ORIGINAL  1   34
  REPEAT    1   35
///
ENTRY       D02373                      Drug
NAME        Etidronic acid (USAN/INN)
FORMULA     C2H8O7P2
EXACT_MASS  205.9745
MOL_WEIGHT  206.0282
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Same as: C07736
            ATC code: M05BA01
            Chemical structure group: DG00780
            Product (DG00780): D00314<JP>
EFFICACY    Antiresorptive, Osteoporosis agent
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 2809-21-4
            PubChem: 7849432
            ChEBI: 4907
            PDB-CCD: 911
            LigandBox: D02373
            NIKKAJI: J7.915D
ATOM        11
            1   C1d C    31.3375  -15.6357
            2   P1b P    30.0326  -15.6297
            3   P1b P    32.6071  -15.6357
            4   C1a C    31.3374  -17.0721
            5   O1a O    31.3897  -14.1230
            6   O1c O    30.0326  -17.1309
            7   O1c O    28.5670  -15.5774
            8   O1c O    30.0326  -14.1289
            9   O1c O    32.5953  -17.1309
            10  O1c O    34.0315  -15.6010
            11  O1c O    32.6071  -14.1289
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    3  11 2
///
ENTRY       D02374                      Drug
NAME        Metipranolol (USAN/INN)
FORMULA     C17H27NO4
EXACT_MASS  309.194
MOL_WEIGHT  309.4006
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07915
            ATC code: S01ED04
            Chemical structure group: DG01137
EFFICACY    Antiglaucoma, Antihypertensive, beta-Adrenergic receptor antagonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 22664-55-7
            PubChem: 7849433
            ChEBI: 6897
            LigandBox: D02374
            NIKKAJI: J11.486C
ATOM        22
            1   O2a O    18.6900  -13.9300
            2   C1b C    19.8800  -13.2300
            3   C1c C    21.0000  -13.9300
            4   C1b C    22.1900  -13.2300
            5   O1a O    21.0000  -15.4000
            6   N1b N    23.3800  -13.9300
            7   C1c C    24.5700  -13.2300
            8   C1a C    25.8300  -13.9300
            9   C1a C    24.5700  -11.7600
            10  C8y C    18.6900  -15.4000
            11  C8y C    17.5000  -16.1000
            12  C8y C    17.5000  -17.5000
            13  C8y C    18.6900  -18.2000
            14  C8y C    19.8800  -17.5000
            15  C8x C    19.8800  -16.1000
            16  C1a C    21.1400  -18.2000
            17  O7a O    18.6900  -19.6000
            18  C7a C    17.5000  -20.3000
            19  C1a C    16.2400  -18.2000
            20  C1a C    16.2400  -19.6000
            21  O6a O    17.5000  -21.7000
            22  C1a C    16.2400  -15.4000
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   14  16 1
            17   13  17 1
            18   17  18 1
            19   12  19 1
            20   18  20 1
            21   18  21 2
            22   11  22 1
///
ENTRY       D02375                      Drug
NAME        Terbinafine (USAN/INN);
            Lamasil (TN)
FORMULA     C21H25N
EXACT_MASS  291.1987
MOL_WEIGHT  291.4299
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C08079
            ATC code: D01AE15 D01BA02
            Chemical structure group: DG00375
            Product (DG00375): D02219<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Allylamine derivative
TARGET      squalene epoxidase [KO:K00511]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C8 [HSA:1558], CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 91161-71-6
            PubChem: 7849434
            ChEBI: 9448
            LigandBox: D02375
            NIKKAJI: J126.310B
ATOM        22
            1   C8x C     5.7400  -17.9200
            2   C8x C     5.7400  -19.3200
            3   C8x C     6.9524  -20.0200
            4   C8y C     8.1649  -19.3200
            5   C8y C     8.1649  -17.9200
            6   C8x C     6.9524  -17.2200
            7   C8x C     9.3773  -20.0200
            8   C8x C    10.5897  -19.3200
            9   C8x C    10.5897  -17.9200
            10  C8y C     9.3773  -17.2200
            11  C1b C     9.3773  -15.8200
            12  N1c N    10.5918  -15.1188
            13  C1b C    11.7883  -15.8098
            14  C1a C    10.5918  -13.7202
            15  C2b C    12.9751  -15.1246
            16  C2b C    14.1666  -15.8128
            17  C3b C    15.3560  -15.1261
            18  C3b C    16.5684  -14.4261
            19  C1d C    17.7808  -13.7261
            20  C1a C    18.9933  -13.0261
            21  C1a C    17.0780  -12.5087
            22  C1a C    18.4780  -14.9336
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 3
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
///
ENTRY       D02376                      Drug
NAME        Cefepime (USAN/INN)
FORMULA     C19H24N6O5S2
EXACT_MASS  480.125
MOL_WEIGHT  480.5611
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01777  Fourth-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08111
            ATC code: J01DE01
            Chemical structure group: DG00586
            Product (DG00586): D01157<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 88040-23-7
            PubChem: 7849435
            ChEBI: 478164
            PDB-CCD: 9WT
            LigandBox: D02376
            NIKKAJI: J39.157C
ATOM        32
            1   C1y C    26.1037  -19.5155
            2   N1y N    26.1037  -20.9081
            3   C2y C    27.3098  -21.6043
            4   C2y C    28.5158  -20.9081
            5   C1x C    28.5158  -19.5155
            6   S2x S    27.3098  -18.8192
            7   C1y C    24.7110  -19.5155
            8   C5x C    24.7110  -20.9081
            9   N1b N    23.5053  -18.8192
            10  C5a C    22.2991  -19.5155
            11  O5a O    22.2991  -20.9081
            12  O5x O    23.5053  -21.6043
            13  C2c C    21.0930  -18.8192
            14  C1b C    29.7404  -21.6154
            15  C8y C    19.8677  -19.5271
            16  N2y N    30.9514  -20.9165 #+
            17  C8x C    18.7560  -18.6662
            18  S2x S    17.5894  -19.4566
            19  C8y C    17.9809  -20.8102
            20  N5x N    19.3891  -20.8565
            21  N2b N    21.0929  -17.4052
            22  C6a C    27.3098  -23.0135
            23  O6a O    28.5265  -23.7159 #-
            24  O6a O    26.0948  -23.7151
            25  C1x C    30.9516  -19.5037
            26  C1x C    32.2950  -21.3532
            27  C1x C    33.1255  -20.2103
            28  C1x C    32.2953  -19.0672
            29  C1a C    30.9514  -22.3205
            30  N1a N    17.1521  -21.9174
            31  O2a O    22.2830  -16.7186
            32  C1a C    22.2833  -15.3385
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   16  25 1
            28   16  26 1
            29   26  27 1
            30   27  28 1
            31   25  28 1
            32   16  29 1
            33   19  30 1
            34   21  31 1
            35   31  32 1
///
ENTRY       D02377                      Drug
NAME        Anethole (NF)
FORMULA     C10H12O
EXACT_MASS  148.0888
MOL_WEIGHT  148.2017
SOURCE      Foeniculum vulgare [TAX:48038]
REMARK      Same as: C10428
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Anethole: major constituent of Fennel
            Phenylpropanoid
DBLINKS     CAS: 104-46-1
            PubChem: 7849436
            ChEBI: 35616
            LigandBox: D02377
            NIKKAJI: J4.026F
ATOM        11
            1   C8y C    21.8167  -16.6951
            2   C8x C    21.8167  -18.0951
            3   C8x C    20.6150  -15.9950
            4   C2b C    23.0243  -15.9950
            5   C8x C    20.6150  -18.8008
            6   C8x C    19.3958  -16.6951
            7   C2b C    24.2376  -16.6834
            8   C8y C    19.3958  -18.0951
            9   C1a C    25.4509  -15.9891
            10  O2a O    18.1825  -18.8008
            11  C1a C    16.9633  -18.0951
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    6   8 1
///
ENTRY       D02378                      Drug
NAME        Acronine (USAN/INN);
            Acronine (TN)
FORMULA     C20H19NO3
EXACT_MASS  321.1365
MOL_WEIGHT  321.3698
REMARK      Same as: C10632
EFFICACY    Antineoplastic
DBLINKS     CAS: 7008-42-6
            PubChem: 7849437
            ChEBI: 2437
            LigandBox: D02378
            NIKKAJI: J8.881A
ATOM        24
            1   C8x C    19.7024  -14.6571
            2   C8x C    19.7024  -16.0628
            3   C8x C    20.9234  -16.7620
            4   C8x C    20.9234  -13.9508
            5   C8y C    22.1375  -14.6571
            6   C8y C    22.1315  -16.0628
            7   N4y N    23.3466  -16.7671
            8   C8y C    23.3586  -13.9561
            9   C8y C    24.5740  -14.6675
            10  C8y C    24.5612  -16.0694
            11  C8x C    26.9499  -14.6894
            12  C8y C    25.7952  -13.9739
            13  C8y C    26.9843  -16.0912
            14  C8y C    25.7714  -16.7766
            15  C2x C    25.7353  -18.1767
            16  C2x C    26.9582  -18.8914
            17  C1z C    28.1780  -18.1992
            18  O2x O    28.1913  -16.7989
            19  O5x O    23.3469  -12.5989
            20  C1a C    23.4027  -18.2213
            21  O2a O    25.8608  -12.6274
            22  C1a C    29.4397  -18.9161
            23  C1a C    29.4397  -17.5036
            24  C1a C    27.0524  -11.9345
BOND        27
            1    10  14 1
            2    13  11 1
            3    11  12 2
            4    12   9 1
            5     2   3 2
            6     3   6 1
            7     5   6 2
            8     6   7 1
            9     7  10 1
            10    9   8 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 1
            16   18  13 1
            17    8   5 1
            18    8  19 2
            19    5   4 1
            20    7  20 1
            21    4   1 2
            22   12  21 1
            23    1   2 1
            24   17  22 1
            25    9  10 2
            26   17  23 1
            27   21  24 1
///
ENTRY       D02379                      Drug
NAME        Diethyltoluamide (USP/INN);
            DEET
FORMULA     C12H17NO
EXACT_MASS  191.131
MOL_WEIGHT  191.2695
REMARK      Same as: C10935
            ATC code: P03BX01
EFFICACY    Repellent
DBLINKS     CAS: 134-62-3
            PubChem: 7849438
            ChEBI: 7071
            PDB-CCD: DE3
            LigandBox: D02379
            NIKKAJI: J5.598K
ATOM        14
            1   N1c N    22.9607  -16.2923
            2   C1b C    22.9538  -17.6944
            3   C1a C    24.1653  -18.4051
            4   C1b C    24.1796  -15.6009
            5   C8x C    18.1205  -16.2923
            6   C8x C    18.1205  -17.6944
            7   C8y C    19.3315  -18.3990
            8   C8x C    20.5426  -17.6944
            9   C8y C    20.5426  -16.2923
            10  C8x C    19.3315  -15.5948
            11  C5a C    21.7490  -15.5948
            12  O5a O    21.7477  -14.1929
            13  C1a C    19.3334  -19.8010
            14  C1a C    25.3823  -16.3075
BOND        14
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   5 1
            7     2   3 1
            8     9  11 1
            9    11   1 1
            10    4   1 1
            11   11  12 2
            12    7  13 1
            13    1   2 1
            14    4  14 1
///
ENTRY       D02380                      Drug
NAME        Amitraz (USP/INN)
FORMULA     C19H23N3
EXACT_MASS  293.1892
MOL_WEIGHT  293.406
REMARK      Same as: C10995
EFFICACY    Scabicide, Octopamine receptor agonist
TARGET      Octopamine receptor [KO:K04165]
DBLINKS     CAS: 33089-61-1
            PubChem: 7849439
            ChEBI: 2665
            LigandBox: D02380
            NIKKAJI: J1.887B
ATOM        22
            1   C8y C    24.8766  -17.4376
            2   C8x C    15.2332  -17.4587
            3   C8y C    15.2332  -18.8541
            4   C8x C    16.4458  -19.5485
            5   C8y C    17.6443  -18.8541
            6   C8y C    17.6443  -17.4587
            7   C8x C    16.4458  -16.7573
            8   N2b N    18.8450  -16.7573
            9   C2b C    20.0514  -17.4516
            10  N1c N    21.2578  -16.7502
            11  C2b C    22.4640  -17.4446
            12  N2b N    23.6702  -16.7433
            13  C1a C    21.2545  -15.2152
            14  C1a C    14.0240  -19.5492
            15  C1a C    18.8543  -19.5477
            16  C8y C    24.8784  -18.8297
            17  C8x C    26.0917  -19.5282
            18  C8y C    27.3032  -18.8266
            19  C8x C    27.3015  -17.4345
            20  C8x C    26.0881  -16.7360
            21  C1a C    23.6456  -19.5438
            22  C1a C    28.5156  -19.5245
BOND        23
            1     5   6 1
            2     6   7 2
            3     7   2 1
            4     6   8 1
            5     8   9 2
            6     9  10 1
            7    10  11 1
            8    11  12 2
            9    12   1 1
            10   10  13 1
            11    3  14 1
            12    2   3 2
            13    5  15 1
            14    3   4 1
            15    4   5 2
            16    1  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21    1  20 1
            22   16  21 1
            23   18  22 1
///
ENTRY       D02381                      Drug
NAME        Aspartame (NF/INN)
FORMULA     C14H18N2O5
EXACT_MASS  294.1216
MOL_WEIGHT  294.3031
REMARK      Same as: C11045
            Chemical structure group: DG01355
EFFICACY    Pharmaceutic aid (sweetener)
TARGET      TAS1R2 [HSA:80834] [KO:K04625]
            TAS1R3 [HSA:83756] [KO:K04626]
DBLINKS     CAS: 22839-47-0
            PubChem: 7849440
            ChEBI: 2877
            PDB-CCD: PME
            LigandBox: D02381
            NIKKAJI: J11.477D
ATOM        21
            1   C8y C    21.6348  -15.1239
            2   C8x C    22.8469  -15.8287
            3   C8x C    24.0611  -15.1268
            4   C8x C    24.0628  -13.7269
            5   C8x C    22.8503  -13.0293
            6   C8x C    21.6365  -13.7241
            7   O6a O    13.1555  -17.2454
            8   C6a C    14.3678  -17.9364
            9   C1b C    15.5801  -17.2385
            10  C1c C    16.7925  -17.9293
            11  C5a C    17.9977  -17.2314
            12  N1b N    19.2100  -17.9221
            13  C1c C    20.4224  -17.2243
            14  C7a C    21.6348  -17.9152
            15  O7a O    22.8469  -17.2173
            16  C1a C    24.0594  -17.9547
            17  O6a O    14.3608  -19.3388
            18  N1a N    16.7854  -19.3319
            19  O5a O    17.9906  -15.8287
            20  O6a O    21.6044  -19.3177
            21  C1b C    20.4224  -15.8287
BOND        21
            1    10  11 1
            2     5   6 2
            3    11  12 1
            4     6   1 1
            5    12  13 1
            6    13  14 1
            7     1   2 2
            8    14  15 1
            9     7   8 1
            10   15  16 1
            11    2   3 1
            12    8  17 2
            13    8   9 1
            14   10  18 1 #Up
            15    3   4 2
            16   11  19 2
            17    9  10 1
            18   14  20 2
            19    4   5 1
            20   13  21 1 #Up
            21   21   1 1
///
ENTRY       D02382                      Drug
NAME        Propyl gallate (NF)
FORMULA     C10H12O5
EXACT_MASS  212.0685
MOL_WEIGHT  212.1993
REMARK      Same as: C11155
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 121-79-9
            PubChem: 7849441
            ChEBI: 10607
            LigandBox: D02382
            NIKKAJI: J2.925D
ATOM        15
            1   C8x C    23.0171  -18.1088
            2   C8y C    23.0171  -19.5248
            3   C8y C    24.2464  -20.2329
            4   C8y C    25.4685  -19.5248
            5   C8x C    25.4685  -18.1088
            6   C8y C    24.2464  -17.4008
            7   O1a O    21.7870  -20.2256
            8   O1a O    24.2328  -21.6489
            9   O1a O    26.6859  -20.2329
            10  C7a C    24.2328  -15.9848
            11  O7a O    25.4558  -15.2695
            12  C1b C    26.6001  -15.9633
            13  O6a O    23.0027  -15.2767
            14  C1b C    27.7587  -15.2910
            15  C1a C    28.9172  -15.9561
BOND        15
            1     1   2 2
            2     3   8 1
            3     2   3 1
            4     4   9 1
            5     3   4 2
            6     6  10 1
            7     4   5 1
            8    10  11 1
            9     5   6 2
            10   11  12 1
            11    6   1 1
            12   10  13 2
            13   12  14 1
            14    2   7 1
            15   14  15 1
///
ENTRY       D02383                      Drug
NAME        Prenylamine (USAN/INN)
FORMULA     C24H27N
EXACT_MASS  329.2144
MOL_WEIGHT  329.4779
REMARK      ATC code: C01DX02
            Chemical structure group: DG00232
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 390-64-7
            PubChem: 7849442
            ChEBI: 8397
            LigandBox: D02383
            NIKKAJI: J5.718E
ATOM        25
            1   C1c C    30.2400  -18.9000
            2   C8y C    29.0500  -19.6000
            3   C8y C    31.4300  -19.6000
            4   C1b C    30.2400  -17.5000
            5   C8x C    29.0500  -21.0000
            6   C8x C    27.7900  -18.9000
            7   C8x C    31.4300  -21.0000
            8   C8x C    32.6200  -18.8300
            9   C1b C    31.4300  -16.8000
            10  C8x C    27.7900  -21.7000
            11  C8x C    26.6000  -19.6000
            12  C8x C    32.6900  -21.7000
            13  C8x C    33.8800  -19.5300
            14  C8x C    26.6000  -21.0000
            15  C8x C    33.8800  -20.9300
            16  N1b N    32.6453  -17.4951
            17  C1c C    33.8337  -16.8023
            18  C1b C    35.0301  -17.4865
            19  C1a C    33.8280  -15.4001
            20  C8y C    36.2113  -16.7981
            21  C8x C    37.4113  -17.4845
            22  C8x C    38.6209  -16.7796
            23  C8x C    38.6153  -15.3796
            24  C8x C    37.4153  -14.6932
            25  C8x C    36.2057  -15.3981
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   11  14 2
            16   13  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
///
ENTRY       D02384                      Drug
NAME        Verlukast (USAN/INN)
FORMULA     C26H27ClN2O3S2
EXACT_MASS  514.1152
MOL_WEIGHT  515.0872
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 120443-16-5
            PubChem: 7849443
            LigandBox: D02384
            NIKKAJI: J350.732G
ATOM        34
            1   C8x C    15.7700  -18.6843
            2   C8y C    15.7700  -20.0786
            3   C8x C    16.9744  -20.7793
            4   C8x C    16.9744  -17.9906
            5   X   Cl   14.5620  -20.7798
            6   C8y C    18.1786  -18.6843
            7   C8y C    18.2194  -20.0786
            8   N5x N    19.3780  -20.7844
            9   C8y C    20.5894  -20.0888
            10  C8x C    20.5955  -18.6945
            11  C8x C    19.3899  -17.9959
            12  C2b C    21.7948  -20.7946
            13  C2b C    23.0062  -20.0991
            14  C8y C    24.2117  -20.8049
            15  C8x C    24.1990  -22.1939
            16  C8x C    25.4046  -22.8927
            17  C8x C    26.6088  -22.2041
            18  C8y C    26.6147  -20.8101
            19  C8x C    25.4165  -20.1044
            20  C1c C    27.8260  -20.1146
            21  S2a S    29.0314  -20.8203
            22  C1b C    30.2428  -20.1249
            23  C1b C    31.4482  -20.8306
            24  C5a C    32.6596  -20.1351
            25  N1c N    33.8649  -20.8408
            26  C1a C    35.1691  -20.0525
            27  C1a C    33.8590  -22.3280
            28  O5a O    32.6655  -18.7407
            29  S2a S    27.8949  -18.7226
            30  C1b C    29.0933  -18.0115
            31  C1b C    29.1503  -16.6245
            32  C6a C    30.3486  -15.9136
            33  O6a O    30.4089  -14.5203
            34  O6a O    31.5623  -16.5992
BOND        36
            1     6   7 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  19 1
            7    19  14 2
            8     7   8 1
            9    18  20 1
            10    8   9 2
            11   20  21 1
            12    9  10 1
            13   21  22 1
            14   10  11 2
            15   22  23 1
            16   11   6 1
            17   23  24 1
            18    2   5 1
            19   24  25 1
            20    9  12 1
            21   25  26 1
            22    1   2 1
            23   25  27 1
            24   12  13 2
            25   24  28 2
            26    2   3 2
            27   13  14 1
            28    3   7 1
            29    6   4 1
            30    4   1 2
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   20  29 1 #Up
///
ENTRY       D02385                      Drug
NAME        Levcromakalim (USAN/INN);
            Lemakalim
FORMULA     C16H18N2O3
EXACT_MASS  286.1317
MOL_WEIGHT  286.3257
CLASS       Cardiovascular agent
             DG01583  ATP-sensitive potassium channel opener
REMARK      Same as: C11697
EFFICACY    Antiasthmatic, Antihypertensive
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
            ABCC9(SUR2)/KCNJ11(KIR6.2) [HSA:10060 3767] [KO:K05033 K05004]
DBLINKS     CAS: 94535-50-9
            PubChem: 7849444
            ChEBI: 6436
            PDB-CCD: ETJ
            LigandBox: D02385
            NIKKAJI: J257.580I
ATOM        21
            1   O2x O    18.8220  -15.3856
            2   C1z C    20.0267  -14.6877
            3   C1y C    20.0267  -13.2917
            4   C1y C    18.8220  -12.5938
            5   N1y N    18.8237  -11.1979
            6   C5x C    19.9576  -10.3721
            7   C1x C    19.5280   -9.0438
            8   C1x C    18.1321   -9.0421
            9   C1x C    17.6990  -10.3692
            10  O5x O    21.1921  -10.9896
            11  C8y C    17.6101  -14.6877
            12  C8y C    17.6101  -13.2917
            13  C8x C    16.4012  -12.5938
            14  C8y C    15.1922  -13.2917
            15  C8x C    15.1922  -14.6877
            16  C8x C    16.4012  -15.3856
            17  C3b C    13.9836  -12.5938
            18  N3a N    12.7850  -11.8747
            19  C1a C    21.1894  -15.5709
            20  C1a C    21.2734  -14.0291
            21  O1a O    21.2360  -12.5481
BOND        23
            1     4  12 1
            2     6  10 2
            3     4   5 1 #Up
            4    11   1 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  11 2
            14    5   6 1
            15   14  17 1
            16    6   7 1
            17   17  18 3
            18    7   8 1
            19    2  19 1
            20    8   9 1
            21    2  20 1
            22    9   5 1
            23    3  21 1 #Down
///
ENTRY       D02386                      Drug
NAME        Ticrynafen (USAN);
            Tienilic acid (INN);
            Selacryn (TN)
FORMULA     C13H8Cl2O4S
EXACT_MASS  329.952
MOL_WEIGHT  331.1712
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
REMARK      Same as: C11702
            ATC code: C03CC02
EFFICACY    Antihypertensive, Diuretic, Uricosuric, Na-K-Cl cotransporter inhibitor
COMMENT     loop diuretic
            Aryloxyacetic acid derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 40180-04-9
            PubChem: 7849445
            ChEBI: 9590
            LigandBox: D02386
            NIKKAJI: J16.869F
ATOM        20
            1   C8y C    30.5239  -16.7329
            2   C8y C    30.5239  -18.1333
            3   C8x C    31.7366  -18.8335
            4   C8x C    32.9494  -18.1333
            5   C8y C    32.9494  -16.7329
            6   C8y C    31.7366  -16.0327
            7   X   Cl   31.7366  -14.6325
            8   X   Cl   29.3111  -16.0327
            9   O2a O    29.3111  -18.8335
            10  C1b C    28.1153  -18.1429
            11  C6a C    26.9275  -18.8286
            12  O6a O    25.7360  -18.1404
            13  O6a O    26.9273  -20.2337
            14  C5a C    34.1809  -16.0217
            15  C8y C    35.3864  -16.7176
            16  O5a O    34.1806  -14.6324
            17  C8x C    35.3900  -18.1262
            18  C8x C    36.7335  -18.5605
            19  C8x C    37.5618  -17.4170
            20  S2x S    36.7301  -16.2759
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    5  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 1
///
ENTRY       D02387                      Drug
NAME        Cycloguanil pamoate (USAN);
            Cycloguanil embonate (INN)
FORMULA     C23H16O6. (C11H14ClN5)2
EXACT_MASS  890.2822
MOL_WEIGHT  891.8003
CLASS       Antiparasitic
             DG01932  Antifolate, antiprotozoal
REMARK      Same as: C11724
            ATC code: P01BB02
EFFICACY    Antimalarial
COMMENT     Biguanide
TARGET      dihydrofolate reductase [KO:K13998]
INTERACTION  
DBLINKS     CAS: 609-78-9
            PubChem: 7849446
            ChEBI: 4003
            LigandBox: D02387
ATOM        63
            1   C2y C    16.0661  -14.6226
            2   N1y N    17.2944  -15.3003
            3   N2x N    14.8739  -15.3370
            4   C1z C    17.2561  -16.6968
            5   C2y C    14.8285  -16.7218
            6   N2x N    16.1264  -17.4066
            7   C8y C    18.5012  -14.6106
            8   C8x C    18.5012  -13.2183
            9   C8x C    19.7023  -15.3062
            10  C8x C    19.7081  -12.5216
            11  C8x C    20.9020  -14.6164
            12  C8y C    20.9080  -13.2242
            13  X   Cl   22.1178  -12.5275
            14  N1a N    16.1107  -13.2292
            15  N1a N    13.7022  -17.4427
            16  C1a C    18.0116  -17.9010
            17  C1a C    18.7191  -16.6963
            18  C8x C    25.4197  -16.5027
            19  C8x C    25.4197  -17.8719
            20  C8x C    26.6054  -18.5564
            21  C8x C    27.7912  -17.8719
            22  C8y C    27.7912  -16.5027
            23  C8y C    26.6054  -15.8182
            24  C8y C    28.9769  -15.8182
            25  C8y C    28.9769  -14.4489
            26  C8y C    27.7912  -13.7644
            27  C8x C    26.6054  -14.4489
            28  C1b C    30.8492  -16.6408
            29  C8y C    32.4301  -15.8281
            30  C8y C    33.5908  -16.4982
            31  C8y C    34.7765  -15.8135
            32  C8x C    34.7765  -14.4444
            33  C8y C    33.6158  -13.7744
            34  C8y C    32.4300  -14.4590
            35  C8x C    33.5908  -17.8674
            36  C8x C    34.7766  -18.5519
            37  C8x C    35.9622  -17.8673
            38  C8x C    35.9622  -16.4981
            39  C6a C    27.7912  -12.3954
            40  O6a O    28.9953  -11.7001
            41  O6a O    26.6239  -11.7214
            42  C6a C    33.6156  -12.3953
            43  O6a O    32.4441  -11.7191
            44  O6a O    34.8155  -11.7023
            45  O1a O    30.1646  -13.7632
            46  O1a O    31.2193  -13.7599
            47  C2y C    16.0661  -14.6226
            48  N1y N    17.2944  -15.3003
            49  C1z C    17.2561  -16.6968
            50  N2x N    16.1264  -17.4066
            51  C2y C    14.8285  -16.7218
            52  N2x N    14.8739  -15.3370
            53  N1a N    13.7022  -17.4427
            54  C1a C    18.0116  -17.9010
            55  C1a C    18.7191  -16.6963
            56  C8y C    18.5012  -14.6106
            57  C8x C    18.5012  -13.2183
            58  C8x C    19.7081  -12.5216
            59  C8y C    20.9080  -13.2242
            60  C8x C    20.9020  -14.6164
            61  C8x C    19.7023  -15.3062
            62  X   Cl   22.1178  -12.5275
            63  N1a N    16.1107  -13.2292
BOND        68
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  22 1
            5    22  23 2
            6    18  23 1
            7    22  24 1
            8    24  25 2
            9    25  26 1
            10   26  27 2
            11   23  27 1
            12   24  28 1
            13   28  29 1
            14   29  30 1
            15   30  31 2
            16   31  32 1
            17   32  33 2
            18   33  34 1
            19   29  34 2
            20   30  35 1
            21   35  36 2
            22   36  37 1
            23   37  38 2
            24   31  38 1
            25   26  39 1
            26   39  40 2
            27   39  41 1
            28   33  42 1
            29   42  43 2
            30   42  44 1
            31   25  45 1
            32   34  46 1
            33    1   2 1
            34    1   3 2
            35    2   4 1
            36    3   5 1
            37    4   6 1
            38    5   6 2
            39    7   2 1
            40    7   8 1
            41    7   9 2
            42    8  10 2
            43    9  11 1
            44   10  12 1
            45   11  12 2
            46   12  13 1
            47    1  14 1
            48    5  15 1
            49    4  16 1
            50    4  17 1
            51   47  48 1
            52   47  52 2
            53   48  49 1
            54   52  51 1
            55   49  50 1
            56   51  50 2
            57   56  48 1
            58   56  57 1
            59   56  61 2
            60   57  58 2
            61   61  60 1
            62   58  59 1
            63   60  59 2
            64   59  62 1
            65   47  63 1
            66   51  53 1
            67   49  54 1
            68   49  55 1
BRACKET     1    11.7600  -18.5500   11.7600  -11.6200
            1    23.3800  -11.6200   23.3800  -18.5500
            1  2
  ORIGINAL  1    1   2   4   6   5   3  15  16  17   7   8  10  12  11   9  13
            1   14
  REPEAT    1   47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62
            1   63
///
ENTRY       D02388                      Drug
NAME        Levonordefrin (USP);
            Corbadrine (INN);
            Neo-cobefrin (TN)
FORMULA     C9H13NO3
EXACT_MASS  183.0895
MOL_WEIGHT  183.2044
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Same as: C11768
EFFICACY    Antihypertensive, Vasoconstrictor, alpha2-Adrenergic receptor agonist
COMMENT     Metabolite of Methyldopa [DR:D08205]
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 829-74-3
            PubChem: 7849447
            ChEBI: 10304
            LigandBox: D02388
            NIKKAJI: J7.129C
ATOM        13
            1   C8y C    25.6200  -15.8200
            2   C8x C    25.6200  -17.2200
            3   C8x C    24.4300  -15.1200
            4   C1c C    26.8100  -15.1200
            5   C8x C    24.4300  -17.9200
            6   C8y C    23.1700  -15.8200
            7   C1c C    28.0000  -15.7500
            8   O1a O    26.8100  -13.7200
            9   C8y C    23.1700  -17.2200
            10  C1a C    29.2600  -15.0500
            11  O1a O    21.9800  -17.9200
            12  N1a N    28.0000  -17.1500
            13  O1a O    21.9800  -15.1200
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    7  12 1 #Down
            13    6  13 1
///
ENTRY       D02389                      Drug
NAME        Primidolol (USAN/INN)
FORMULA     C17H23N3O4
EXACT_MASS  333.1689
MOL_WEIGHT  333.3822
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C11774
EFFICACY    Anti-anginal, Antiarrhythmic, Antihypertensive, beta1-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 67227-55-8
            PubChem: 7849448
            ChEBI: 8411
            LigandBox: D02389
            NIKKAJI: J19.082I
ATOM        24
            1   C8x C    19.3795  -21.0989
            2   C8x C    19.3736  -19.6906
            3   C8x C    18.1641  -21.8000
            4   C8y C    18.1641  -18.9895
            5   C8x C    16.9489  -21.0929
            6   C8y C    16.9489  -19.6906
            7   C1a C    15.7336  -18.9895
            8   O2a O    18.0954  -17.5916
            9   C1b C    19.3768  -16.8938
            10  C1c C    20.5868  -17.5941
            11  C1b C    21.7981  -16.8964
            12  N1b N    23.0079  -17.5965
            13  C1b C    24.2193  -16.8989
            14  C1b C    25.4293  -17.5990
            15  O1a O    20.5853  -18.9920
            16  N4y N    26.6381  -16.9004
            17  C8x C    27.8504  -17.6016
            18  C8y C    29.0638  -16.9021
            19  C8y C    29.0648  -15.5017
            20  N4x N    27.8525  -14.8005
            21  C8y C    26.6391  -15.5000
            22  C1a C    30.2740  -17.6019
            23  O5x O    25.4289  -14.8002
            24  O5x O    30.2760  -14.8036
BOND        25
            1    11  12 1
            2     4   6 2
            3    12  13 1
            4     6   7 1
            5    13  14 1
            6    14  16 1
            7     5   6 1
            8    15  10 1
            9     4   8 1
            10    1   2 2
            11    8   9 1
            12    1   3 1
            13    9  10 1
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  16 1
            20    2   4 1
            21   18  22 1
            22   10  11 1
            23   21  23 2
            24    3   5 2
            25   19  24 2
///
ENTRY       D02390                      Drug
NAME        Zinc gluconate (USP)
FORMULA     (C6H11O7)2. Zn
EXACT_MASS  454.0301
MOL_WEIGHT  455.7037
REMARK      ATC code: A12CB02
EFFICACY    Supplement (trace mineral)
INTERACTION  
DBLINKS     CAS: 4468-02-4
            PubChem: 7849449
            ChEBI: 29708
            LigandBox: D02390
            NIKKAJI: J209.087B
ATOM        27
            1   O1a O    20.3474  -19.0605
            2   C1b C    21.5606  -18.3622
            3   C1c C    22.7739  -19.0533
            4   C1c C    23.9870  -18.3551
            5   C1c C    25.1931  -19.0464
            6   C1c C    26.4064  -18.3481
            7   C6a C    27.6196  -19.0393
            8   O6a O    28.8327  -18.3410 #-
            9   O1a O    22.7668  -20.4569
            10  O1a O    23.9799  -16.9514
            11  O1a O    25.1860  -20.4499
            12  O1a O    26.3992  -16.9444
            13  O6a O    27.6825  -20.4428
            14  Z   Zn   31.3860  -18.9899 #2+
            15  O1a O    20.3474  -19.0605
            16  C1b C    21.5606  -18.3622
            17  C1c C    22.7739  -19.0533
            18  O1a O    22.7668  -20.4569
            19  C1c C    23.9870  -18.3551
            20  C1c C    25.1931  -19.0464
            21  O1a O    25.1860  -20.4499
            22  C1c C    26.4064  -18.3481
            23  O1a O    26.3992  -16.9444
            24  C6a C    27.6196  -19.0393
            25  O6a O    27.6825  -20.4428
            26  O6a O    28.8327  -18.3410 #-
            27  O1a O    23.9799  -16.9514
BOND        24
            1     5  11 1 #Up
            2     4   5 1
            3     6  12 1 #Up
            4     1   2 1
            5     7  13 2
            6     5   6 1
            7     6   7 1
            8     2   3 1
            9     7   8 1
            10    3   9 1 #Down
            11    3   4 1
            12    4  10 1 #Up
            13   20  21 1 #Up
            14   19  20 1
            15   22  23 1 #Up
            16   15  16 1
            17   24  25 2
            18   20  22 1
            19   22  24 1
            20   16  17 1
            21   24  26 1
            22   17  18 1 #Down
            23   17  19 1
            24   19  27 1 #Up
BRACKET     1    18.6900  -21.4900   18.6900  -15.8900
            1    30.3100  -15.8900   30.3100  -21.4900
            1  2
  ORIGINAL  1    1   2   3   9   4   5  11   6  12   7  13   8  10
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D02391                      Drug
NAME        Cethromycin (USAN/INN)
FORMULA     C42H59N3O10
EXACT_MASS  765.42
MOL_WEIGHT  765.932
REMARK      Same as: C12020
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Ketolide
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 205110-48-1
            PubChem: 7849450
            ChEBI: 29506
            PDB-CCD: 773
            LigandBox: D02391
ATOM        55
            1   C1y C    22.0860  -17.1127
            2   O2a O    21.0048  -16.4253
            3   C5x C    15.1486  -14.4358
            4   C1x C    17.4223  -14.4613
            5   C1y C    16.3184  -13.7760
            6   C1y C    15.1339  -15.7740
            7   C1z C    17.4457  -15.7993
            8   C1y C    18.5737  -17.8146
            9   C1y C    18.5228  -16.4797
            10  C1y C    15.1103  -18.4502
            11  O7x O    15.1086  -19.7834
            12  C7x C    16.2635  -20.4481
            13  C1y C    17.4133  -19.7863
            14  C5x C    17.4151  -18.4531
            15  O6a O    16.2619  -21.7865
            16  O5x O    14.0854  -13.6608
            17  C1z C    13.8628  -17.7701
            18  C1y C    13.8792  -16.4319
            19  N1x N    12.5667  -16.0050
            20  C7x C    11.7643  -17.0794
            21  O7x O    12.5403  -18.1658
            22  O6a O    10.4261  -17.0628
            23  O5x O    16.2697  -17.7670
            24  C1a C    16.3348  -12.4376
            25  C1a C    12.5258  -14.1102
            26  C1a C    13.3770  -19.0602
            27  C1b C    14.1876  -19.2447
            28  C1a C    14.1579  -20.5825
            29  O2a O    18.2046  -14.6640
            30  C1b C    18.1885  -13.3217
            31  C2b C    19.3405  -12.6351
            32  C2b C    20.5084  -13.2939
            33  C8y C    21.7301  -12.6074
            34  C8x C    22.8212  -13.2661
            35  C8x C    21.6888  -11.2693
            36  N5x N    22.8339  -10.5897
            37  C8y C    24.0017  -11.2416
            38  C8y C    24.0432  -12.5795
            39  C8x C    25.1289  -13.2799
            40  C8x C    26.3108  -12.6293
            41  C8x C    26.3417  -11.2914
            42  C8x C    25.1862  -10.5910
            43  C1a C    19.0888  -15.3819
            44  C1a C    18.5834  -20.4639
            45  C1a C    19.7296  -18.5084
            46  O2x O    22.1360  -18.4721
            47  C1y C    23.2961  -19.1649
            48  C1x C    24.4739  -18.5066
            49  C1y C    24.4963  -17.1473
            50  C1y C    23.3362  -16.4545
            51  C1a C    23.2611  -20.4985
            52  N1c N    25.6939  -16.4400
            53  O1a O    23.3564  -15.0948
            54  C1a C    26.8589  -17.0974
            55  C1a C    25.6804  -15.0941
BOND        59
            1     3  16 2
            2    14   8 1
            3     8   9 1
            4     9   7 1
            5     5   3 1
            6    17  18 1
            7    18  19 1 #Down
            8    19  20 1
            9    17  21 1 #Up
            10    6  18 1
            11   20  22 2
            12   17  10 1
            13   14  23 2
            14    3   6 1
            15    9   2 1 #Down
            16    6  25 1 #Down
            17   10  11 1
            18   11  12 1
            19   12  13 1
            20   13  14 1
            21    7   4 1
            22   21  20 1
            23   12  15 2
            24   17  26 1 #Down
            25    5  24 1 #Down
            26   10  27 1 #Up
            27    4   5 1
            28   27  28 1
            29    7  29 1 #Up
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   33  35 1
            36   35  36 2
            37    1   2 1 #Up
            38   36  37 1
            39   37  38 2
            40   38  34 1
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46    7  43 1 #Down
            47   13  44 1 #Up
            48    8  45 1 #Up
            49    1  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54    1  50 1
            55   47  51 1 #Up
            56   49  52 1 #Up
            57   50  53 1 #Down
            58   52  54 1
            59   52  55 1
///
ENTRY       D02392                      Drug
NAME        Nosiheptide (USAN/INN)
FORMULA     C51H43N13O12S6
EXACT_MASS  1221.1478
MOL_WEIGHT  1222.357
SOURCE      Streptomyces actuosus 40037 
REMARK      Same as: C12053
EFFICACY    Antibiotic, Growth stimulant (veterinary)
COMMENT     Thiopeptide antibiotic
TARGET      50S ribosomal subunit
DBLINKS     CAS: 56377-79-8
            PubChem: 7849451
            ChEBI: 29657
            LigandBox: D02392
            NIKKAJI: J201.472F
ATOM        82
            1   C1y C    25.5081  -23.8487
            2   C8y C    26.6540  -23.3448
            3   C1x C    25.4940  -26.1716
            4   C5a C    28.3802   -9.3523
            5   O5a O    29.6596   -9.3523
            6   N1a N    30.2994   -8.2008
            7   C5a C    29.6596   -7.1132
            8   C2c C    28.3802   -7.1132
            9   N1b N    27.7404   -8.2647
            10  O5a O    30.2994   -6.0256
            11  C2a C    27.7404   -6.0256
            12  C8y C    22.2905  -22.8509
            13  C8y C    24.9775  -17.9249
            14  N5x N    21.7148  -15.8777
            15  C8y C    22.0986  -14.6622
            16  S2x S    21.0750  -13.9585
            17  C8x C    20.0514  -14.6622
            18  C8y C    20.4353  -15.8777
            19  C8y C    24.3377  -15.9417
            20  C8x C    23.3141  -16.7094
            21  S2x S    23.6980  -17.9249
            22  N5x N    25.4253  -16.7094
            23  C8y C    24.3377  -14.6622
            24  N5x N    25.4253  -14.0224
            25  C8y C    25.4253  -12.7430
            26  C8y C    24.3377  -12.1032
            27  C8x C    23.1862  -12.7430
            28  C8y C    23.1862  -14.0224
            29  C5a C    20.0514  -17.0932
            30  N1b N    18.9639  -17.7330
            31  C1c C    18.4521  -18.9485
            32  C1c C    17.1726  -18.9485
            33  O1a O    16.4689  -20.1000
            34  C1a C    16.5328  -17.9249
            35  C5a C    19.0918  -20.0360
            36  N1b N    18.4521  -21.1236
            37  C2c C    19.0918  -22.2112
            38  C2b C    18.4521  -23.3627
            39  C1a C    17.1726  -23.3627
            40  O5a O    20.3713  -20.0360
            41  O5a O    21.0750  -17.9249
            42  C8y C    20.3713  -22.2112
            43  N5x N    21.0750  -23.2348
            44  C8x C    22.2905  -21.5714
            45  S2x S    21.0750  -21.1876
            46  C8y C    26.5128  -12.1032
            47  S2x S    27.6644  -12.6790
            48  C8x C    28.5600  -11.7194
            49  C8y C    27.9203  -10.5678
            50  N5x N    26.6408  -10.8237
            51  O1a O    24.3377  -10.8237
            52  C5a C    23.3225  -23.6073
            53  N1b N    24.4823  -23.0967
            54  O5a O    23.3102  -24.8912
            55  S2x S    27.7569  -23.9883
            56  C8x C    28.7098  -23.1383
            57  C8y C    28.1957  -21.9693
            58  N5x N    26.9251  -22.0969
            59  C5x C    28.8416  -20.8624
            60  O5x O    30.0954  -20.8683
            61  N1x N    28.2032  -19.7445
            62  C1y C    25.7093  -19.8701
            63  C1x C    26.4738  -18.5198
            64  S2x S    27.7180  -18.5410
            65  C5x C    28.3039  -17.3580
            66  C8y C    29.5830  -17.3721
            67  O5x O    27.6449  -16.2525
            68  C1y C    26.5942  -26.8228
            69  O1a O    26.5803  -28.0968
            70  C1x C    32.6128  -24.7665
            71  C8y C    30.3131  -18.4003
            72  C8y C    31.5166  -18.0236
            73  C8y C    31.5304  -16.7626
            74  N4x N    30.3352  -16.3599
            75  C8y C    32.6177  -18.6753
            76  C8x C    33.7327  -18.0476
            77  C8x C    33.7463  -16.7865
            78  C8x C    32.6452  -16.1348
            79  C1a C    29.9100  -19.5953
            80  C7x C    27.6981  -26.2012
            81  O7x O    28.8107  -26.8599
            82  O6a O    27.7118  -24.8982
BOND        91
            1     1   2 1
            2     1   3 1
            3     7  10 2
            4    42  43 2
            5    43  12 1
            6    12  44 2
            7    44  45 1
            8    45  42 1
            9     4   5 2
            10   25  46 1
            11    8  11 2
            12    6   7 1
            13   23  24 2
            14   24  25 1
            15   46  47 1
            16   47  48 1
            17   48  49 2
            18   49  50 1
            19   50  46 2
            20   49   4 1
            21   22  13 2
            22   20  21 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  23 1
            27   28  15 1
            28    7   8 1
            29   18  29 1
            30   14  15 2
            31   29  30 1
            32   15  16 1
            33   31  30 1 #Down
            34   16  17 1
            35   31  32 1
            36   17  18 2
            37   32  33 1 #Down
            38   18  14 1
            39   32  34 1
            40   31  35 1
            41    8   9 1
            42   35  36 1
            43   36  37 1
            44    9   4 1
            45   37  38 2
            46   19  20 2
            47   38  39 1
            48   21  13 1
            49   35  40 2
            50   22  19 1
            51   29  41 2
            52   37  42 1
            53   19  23 1
            54   26  51 1
            55   12  52 1
            56   52  53 1
            57   52  54 2
            58    1  53 1 #Up
            59    2  55 1
            60   55  56 1
            61   56  57 2
            62   57  58 1
            63    2  58 2
            64   57  59 1
            65   59  60 2
            66   59  61 1
            67   13  62 1
            68   62  61 1 #Down
            69   62  63 1
            70   63  64 1
            71   64  65 1
            72   65  66 1
            73   65  67 2
            74    3  68 1
            75   68  69 1
            76   66  71 2
            77   71  72 1
            78   72  73 1
            79   73  74 1
            80   66  74 1
            81   72  75 2
            82   75  76 1
            83   76  77 2
            84   77  78 1
            85   73  78 2
            86   71  79 1
            87   75  70 1
            88   68  80 1
            89   80  81 1
            90   80  82 2
            91   81  70 1
///
ENTRY       D02393                      Drug
NAME        Resorcinol monoacetate (USP);
            Euresol (TN)
FORMULA     C8H8O3
EXACT_MASS  152.0473
MOL_WEIGHT  152.1473
REMARK      Same as: C12064
            ATC code: D10AX02 S01AX06
            Chemical structure group: DG00438
            Product (DG00438): D00133<JP>
EFFICACY    Antiseborrheic, Keratolytic
DBLINKS     CAS: 102-29-4
            PubChem: 7849452
            ChEBI: 29672
            LigandBox: D02393
            NIKKAJI: J5.006G
ATOM        11
            1   C8x C    32.6950  -17.1088
            2   C8y C    32.6950  -18.5165
            3   C8y C    31.4728  -16.4112
            4   C8x C    31.4728  -19.2269
            5   O7a O    33.8980  -19.2076
            6   C8x C    30.2697  -17.1088
            7   O1a O    31.4663  -15.0228
            8   C8x C    30.2697  -18.5165
            9   C7a C    35.1071  -18.5060
            10  C1a C    36.3339  -19.2112
            11  O6a O    35.1736  -17.0805
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
///
ENTRY       D02394                      Drug
NAME        Ferrous gluconate (USP);
            Enterued (TN)
FORMULA     (C6H11O7)2. 2H2O. Fe
EXACT_MASS  482.057
MOL_WEIGHT  482.1702
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AA03 B03AD05
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 6047-12-7
            PubChem: 7849453
            ChEBI: 31608
            LigandBox: D02394
ATOM        29
            1   O1a O    14.5026  -15.1987
            2   C1b C    15.7150  -14.5010
            3   C1c C    16.9272  -15.1987
            4   C1c C    18.1325  -14.5010
            5   C1c C    19.3448  -15.1987
            6   C1c C    20.5571  -14.5010
            7   C6a C    21.7694  -15.1987
            8   O6a O    22.9815  -14.5010 #-
            9   O1a O    16.8807  -16.6014
            10  O1a O    18.1721  -13.0985
            11  O1a O    19.2981  -16.6014
            12  O1a O    20.5571  -13.0985
            13  O6a O    21.7623  -16.6014
            14  O6a O    22.9755  -20.4299 #-
            15  C6a C    21.7606  -21.1233
            16  C1c C    20.5508  -20.4211
            17  C1c C    19.3362  -21.1145
            18  C1c C    18.1262  -20.4123
            19  C1c C    16.9185  -21.1055
            20  C1b C    15.7089  -20.4033
            21  O1a O    14.4940  -21.0967
            22  O1a O    19.3380  -22.5172
            23  O1a O    18.0848  -19.0097
            24  O1a O    16.9600  -22.5082
            25  O1a O    20.5163  -19.0186
            26  O6a O    21.7625  -22.5260
            27  Z   Fe   25.1737  -17.9335 #2+
            28  O0  O    29.8044  -17.7362
            29  O0  O    29.8044  -17.7362
BOND        24
            1     4  10 1 #Up
            2     5  11 1 #Up
            3     4   5 1
            4     6  12 1 #Up
            5     1   2 1
            6     7  13 2
            7     5   6 1
            8     6   7 1
            9     2   3 1
            10    7   8 1
            11    3   9 1 #Down
            12    3   4 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  22 1 #Up
            21   18  23 1 #Up
            22   19  24 1 #Down
            23   16  25 1 #Up
            24   15  26 2
BRACKET     1    27.8600  -18.7600   27.8600  -16.3800
            1    30.5200  -16.3800   30.5200  -18.7600
            1  2
  ORIGINAL  1   28
  REPEAT    1   29
///
ENTRY       D02395                      Drug
NAME        Copper gluconate (USP)
FORMULA     (C6H11O7)2. Cu
EXACT_MASS  453.0306
MOL_WEIGHT  453.8407
REMARK      Same as: C12278
EFFICACY    Supplement (copper)
DBLINKS     CAS: 527-09-3
            PubChem: 7849454
            ChEBI: 31431
            LigandBox: D02395
            NIKKAJI: J6.667B
ATOM        27
            1   O1a O    17.0891  -16.4507
            2   C1b C    18.3014  -15.7528
            3   C1c C    19.5139  -16.4507
            4   C1c C    20.7192  -15.7528
            5   C1c C    21.9317  -16.4507
            6   C1c C    23.1440  -15.7528
            7   C6a C    24.3565  -16.4507
            8   O6a O    25.5689  -15.7528 #-
            9   O1a O    19.5139  -17.8535
            10  O1a O    20.7121  -14.3502
            11  O1a O    21.9317  -17.8535
            12  O1a O    23.1440  -14.3502
            13  O6a O    24.3494  -17.8535
            14  O6a O    25.5626  -20.9070 #-
            15  C6a C    24.3477  -21.6004
            16  C1c C    23.1379  -20.8982
            17  C1c C    21.9229  -21.5914
            18  C1c C    20.7132  -20.8892
            19  C1c C    19.5051  -21.5826
            20  C1b C    18.2953  -20.8804
            21  O1a O    17.0803  -21.5738
            22  O1a O    21.9248  -22.9942
            23  O1a O    20.7182  -19.4867
            24  O1a O    19.5000  -22.9854
            25  O1a O    23.2434  -19.4955
            26  O6a O    24.3497  -23.0032
            27  Z   Cu   27.7681  -18.8545 #2+
BOND        24
            1     1   2 1
            2     7  13 2
            3     5   6 1
            4     6   7 1
            5     2   3 1
            6     7   8 1
            7     3   9 1 #Down
            8     3   4 1
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    4   5 1
            12    6  12 1 #Up
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  22 1 #Up
            21   18  23 1 #Up
            22   19  24 1 #Down
            23   16  25 1 #Up
            24   15  26 2
///
ENTRY       D02396                      Drug
NAME        Hexoprenaline sulfate (USAN);
            Delaprem (TN)
FORMULA     C22H32N2O6. H2SO4
EXACT_MASS  518.1934
MOL_WEIGHT  518.5778
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: R03AC06 R03CC05
            Chemical structure group: DG01047
EFFICACY    Bronchodilator, Tocolytic, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 32266-10-7
            PubChem: 7849455
            ChEBI: 31670
            LigandBox: D02396
            NIKKAJI: J321.603I
ATOM        35
            1   C8y C    22.2069  -15.3036
            2   C1c C    23.4202  -16.0069
            3   C8x C    22.2069  -13.9028
            4   C8x C    20.9997  -16.0069
            5   C1b C    24.6394  -15.3036
            6   O1a O    23.4261  -17.4018
            7   C8y C    20.9997  -13.1995
            8   C8x C    19.7805  -15.3036
            9   N1b N    25.8525  -16.0012
            10  C8y C    19.7805  -13.9028
            11  O1a O    21.0288  -11.7930
            12  C1b C    27.0715  -15.2978
            13  O1a O    18.6200  -13.1995
            14  C1b C    28.2848  -16.0012
            15  C1b C    29.4913  -15.2985
            16  C1b C    30.7024  -15.9996
            17  C1b C    31.9133  -15.2985
            18  C1b C    33.1244  -15.9996
            19  N1b N    34.3396  -15.3000
            20  C1b C    35.5530  -16.0025
            21  C1c C    36.7682  -15.3029
            22  C8y C    38.0285  -16.0054
            23  O1a O    36.7699  -13.9006
            24  C8x C    38.0198  -17.4013
            25  C8y C    39.1867  -18.1037
            26  C8y C    40.4019  -17.4042
            27  C8x C    40.4034  -16.0020
            28  C8x C    39.1901  -15.2993
            29  O1a O    39.1849  -19.5060
            30  O1a O    41.6153  -18.1066
            31  S4a S    20.2744  -18.6383
            32  O1d O    18.8664  -18.6383
            33  O1d O    21.6822  -18.6383
            34  O1d O    20.2686  -17.2245
            35  O1d O    20.2686  -20.0461
BOND        35
            1    16  17 1
            2     1   3 1
            3    17  18 1
            4     1   4 2
            5    18  19 1
            6     2   5 1
            7    19  20 1
            8     2   6 1
            9    20  21 1
            10    3   7 2
            11   21  22 1
            12    4   8 1
            13   21  23 1
            14    5   9 1
            15    7  10 1
            16    7  11 1
            17    9  12 1
            18   10  13 1
            19   22  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  28 2
            24   28  22 1
            25   12  14 1
            26   25  29 1
            27    8  10 2
            28   26  30 1
            29   14  15 1
            30   15  16 1
            31    1   2 1
            32   31  32 1
            33   31  33 1
            34   31  34 2
            35   31  35 2
///
ENTRY       D02397            Mixture   Drug
NAME        Arginine glutamate (USAN);
            Modumate (TN)
FORMULA     C6H14N4O2. C5H9NO4
EXACT_MASS  321.1648
MOL_WEIGHT  321.3302
COMPONENT   L-Arginine hydrochloride [DR:D01126], L-Glutamic acid [DR:D00007]
REMARK      Therapeutic category: 3999
            ATC code: A05BA01
            Product: D02397<JP>
EFFICACY    Antihyperammonemic
INTERACTION  
DBLINKS     CAS: 4320-30-3
            PubChem: 7849456
            ChEBI: 31234
            LigandBox: D02397
            NIKKAJI: J220.240I
ATOM        22
            1   C1b C    18.6955  -18.0743
            2   C1b C    19.8995  -18.7933
            3   C1c C    17.4622  -18.7582
            4   C1b C    21.1268  -18.1094
            5   C6a C    16.3166  -18.0101
            6   N1a N    17.4155  -20.1610
            7   N1b N    22.3367  -18.8225
            8   O6a O    15.0892  -18.6938
            9   O6a O    16.3165  -16.6015
            10  C2c C    23.5641  -18.1445
            11  N1a N    24.7681  -18.8575
            12  N2a N    23.5816  -16.7359
            13  C1c C    30.7335  -18.7635
            14  C1b C    31.9199  -18.0270
            15  C6a C    29.5002  -18.1030
            16  N1a N    30.7743  -20.1603
            17  C1b C    33.1533  -18.6816
            18  O6a O    28.3428  -18.8979
            19  O6a O    29.4476  -16.7061
            20  C6a C    34.3397  -17.9452
            21  O6a O    35.5729  -18.6057
            22  O6a O    34.3396  -16.5483
BOND        20
            1    10  12 2
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     3   6 1 #Down
            7     4   7 1
            8     5   8 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   13  14 1
            13   13  15 1
            14   13  16 1 #Down
            15   14  17 1
            16   15  18 1
            17   15  19 2
            18   17  20 1
            19   20  21 1
            20   20  22 2
///
ENTRY       D02398                      Drug
NAME        Estramustine phosphate sodium (USAN);
            Emcyt (TN)
FORMULA     C23H30Cl2NO6P. 2Na
EXACT_MASS  563.0983
MOL_WEIGHT  564.3467
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C13031
            ATC code: L01XX11
            Chemical structure group: DG00724
            Product (DG00724): D06397<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Prostate cancer [DS:H00024]
COMMENT     Active form of prodrug: Estramustine [DR:D04066]
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
            SRD5A2 [HSA:6716] [KO:K12344]
INTERACTION  
DBLINKS     CAS: 52205-73-9
            PubChem: 7849457
            ChEBI: 31562
            LigandBox: D02398
            NIKKAJI: J9.779I
ATOM        35
            1   C8x C    27.9139  -21.1310
            2   C8y C    27.9139  -22.5071
            3   C8x C    29.1085  -23.1952
            4   C8x C    29.1085  -20.4428
            5   C8y C    30.2962  -21.1310
            6   C8y C    30.2902  -22.5071
            7   C1x C    31.4791  -23.2002
            8   C1x C    32.6739  -22.5172
            9   C1y C    31.4910  -20.4480
            10  C1y C    32.6739  -21.1440
            11  C1x C    32.6964  -18.3990
            12  C1x C    31.4555  -19.0754
            13  C1z C    33.8794  -19.0949
            14  C1y C    33.8629  -20.4632
            15  C1x C    36.2329  -20.4454
            16  C1x C    36.2496  -19.1236
            17  C1y C    35.0727  -18.4251
            18  O2b O    35.0657  -17.0442
            19  C1a C    33.8703  -17.7183
            20  O7a O    26.7223  -23.1959
            21  C7a C    25.5302  -22.5082
            22  N1c N    24.3388  -23.1970
            23  O6a O    25.5295  -21.1321
            24  C1b C    23.1467  -22.5096
            25  C1b C    24.3395  -24.5732
            26  P1b P    35.0587  -15.6680
            27  O1c O    35.0517  -14.2919
            28  O1c O    36.4350  -15.6680 #-
            29  O1c O    33.6826  -15.6680 #-
            30  C1b C    23.1464  -21.1402
            31  X   Cl   21.9516  -20.4505
            32  C1b C    25.5662  -25.2807
            33  X   Cl   25.5667  -26.6699
            34  Z   Na   31.3195  -15.7097 #+
            35  Z   Na   38.2768  -15.7097 #+
BOND        36
            1    17  13 1
            2    14  15 1
            3     6   7 1
            4    17  18 1 #Up
            5     7   8 1
            6    13  19 1 #Up
            7     8  10 1
            8     2  20 1
            9     9   5 1
            10   20  21 1
            11    2   3 1
            12   21  22 1
            13    3   6 2
            14   21  23 2
            15    5   4 2
            16   22  24 1
            17    4   1 1
            18    9  10 1
            19   10  14 1
            20   22  25 1
            21   13  11 1
            22   11  12 1
            23   18  26 1
            24   12   9 1
            25   26  27 2
            26   26  28 1
            27   26  29 1
            28    1   2 2
            29    5   6 1
            30   13  14 1
            31   15  16 1
            32   16  17 1
            33   24  30 1
            34   30  31 1
            35   25  32 1
            36   32  33 1
///
ENTRY       D02401                      Drug
NAME        Betadex (NF/INN)
FORMULA     C42H70O35
EXACT_MASS  1134.3698
MOL_WEIGHT  1134.9842
REMARK      Same as: C13183
EFFICACY    Pharmaceutic aid (sequestering agent)
DBLINKS     CAS: 7585-39-9
            PubChem: 7849459
            ChEBI: 495055
            PDB-CCD: BCD
            LigandBox: D02401
            NIKKAJI: J245.583H
ATOM        77
            1   C1y C    33.4888  -20.3494
            2   C1y C    32.1005  -20.3494
            3   O2x O    31.4176  -21.5321
            4   C1y C    32.1004  -22.7849
            5   C1y C    33.4887  -22.7150
            6   C1y C    34.1716  -21.5322
            7   C1y C    21.2871  -20.3497
            8   C1y C    20.5951  -21.5463
            9   C1y C    21.2773  -22.7295
            10  C1y C    22.6431  -22.7304
            11  C1y C    23.3349  -21.5338
            12  O2x O    22.6528  -20.3506
            13  C1y C    32.1206  -15.6025
            14  C1y C    31.4378  -16.7853
            15  O2x O    32.1206  -17.9681
            16  C1y C    33.4864  -17.9681
            17  C1y C    34.1693  -16.7853
            18  C1y C    33.4864  -15.6025
            19  C1y C    22.6543  -15.6025
            20  C1y C    21.2885  -15.6025
            21  C1y C    20.6056  -16.7853
            22  C1y C    21.2885  -17.9681
            23  C1y C    22.6543  -17.9681
            24  O2x O    23.3372  -16.7853
            25  C1y C    23.8371  -12.1882
            26  C1y C    23.8371  -13.5540
            27  C1y C    25.0199  -14.2369
            28  O2x O    26.2028  -13.5540
            29  C1y C    26.2028  -12.1882
            30  C1y C    25.0199  -11.5053
            31  C1b C    27.3855  -14.2369
            32  C1y C    28.5683  -13.5540
            33  C1y C    28.5683  -12.1882
            34  O2a O    27.3855  -11.5053
            35  O2x O    29.7511  -14.2369
            36  C1y C    30.9339  -13.5540
            37  C1y C    30.9339  -12.1882
            38  C1y C    29.7511  -11.5053
            39  O1a O    22.6544  -11.5053
            40  O1a O    29.7511  -10.1399
            41  O1a O    25.0199  -10.1398
            42  O2a O    22.6544  -14.2369
            43  O1a O    32.1206  -11.5031
            44  O2a O    32.1206  -14.2391
            45  O1a O    27.3855  -15.6026
            46  O1a O    35.5143  -16.7849
            47  O2a O    34.1749  -19.1600
            48  O1a O    20.6114  -14.4294
            49  O2a O    20.6004  -19.1594
            50  O1a O    19.2620  -16.7849
            51  C1b C    23.3532  -19.1789
            52  C1b C    25.0199  -16.0173
            53  C1b C    30.0516  -16.7856
            54  O1a O    34.1639  -14.4288
            55  O1a O    26.1863  -16.6908
            56  O1a O    29.3785  -17.9520
            57  O1a O    24.7247  -19.1792
            58  O1a O    19.2618  -21.5454
            59  O2a O    23.3222  -23.9080
            60  O2a O    31.4219  -23.8902
            61  O1a O    34.1611  -23.8802
            62  C1b C    24.7249  -21.5345
            63  O1a O    20.6131  -23.8790
            64  C1b C    31.4318  -19.1917
            65  O1a O    35.5145  -21.5324
            66  O1a O    30.0517  -19.1918
            67  O1a O    25.4044  -20.3590
            68  C1y C    26.6683  -23.9080
            69  O2x O    27.3544  -25.0960
            70  C1y C    28.7202  -25.0958
            71  C1y C    29.4029  -23.9130
            72  C1y C    28.7168  -22.7250
            73  C1y C    27.3510  -22.7251
            74  O1a O    29.4003  -21.5408
            75  C1b C    29.4107  -26.2923
            76  O1a O    26.6517  -21.5135
            77  O1a O    30.8022  -26.2918
BOND        84
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   32  31 1 #Down
            32   32  33 1
            33   33  34 1 #Up
            34   29  34 1 #Up
            35   32  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   33  38 1
            40   25  39 1 #Down
            41   38  40 1 #Down
            42   30  41 1 #Up
            43   26  42 1 #Up
            44   37  43 1 #Up
            45   36  44 1 #Up
            46   31  45 1
            47   19  42 1 #Up
            48   13  44 1 #Up
            49   17  46 1 #Up
            50   16  47 1 #Up
            51   20  48 1 #Up
            52   22  49 1 #Up
            53   21  50 1 #Down
            54   23  51 1 #Down
            55   27  52 1 #Down
            56   14  53 1 #Down
            57   18  54 1 #Down
            58   52  55 1
            59   53  56 1
            60   51  57 1
            61    7  49 1 #Up
            62    1  47 1 #Up
            63    8  58 1 #Up
            64   10  59 1 #Up
            65    4  60 1 #Up
            66    5  61 1 #Up
            67   11  62 1 #Down
            68    9  63 1 #Down
            69    2  64 1 #Down
            70    6  65 1 #Down
            71   64  66 1
            72   62  67 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   68  73 1
            79   71  60 1 #Down
            80   68  59 1 #Down
            81   72  74 1 #Up
            82   70  75 1 #Up
            83   73  76 1 #Down
            84   75  77 1
///
ENTRY       D02402                      Drug
NAME        Thallous chloride Tl 201 (USP);
            Thallium (201Tl) chloride injection (JP18);
            Thallous chloride Tl 201 (TN)
FORMULA     Tl. Cl
EXACT_MASS  235.9397
MOL_WEIGHT  239.8363
REMARK      Therapeutic category: 4300
            ATC code: V09GX01
            Product: D02402<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 55172-29-7
            PubChem: 7849460
            ChEBI: 32213
ATOM        2
            1   Z   Tl   23.7341  -17.9308 #+
            2   X   Cl   26.1441  -17.9308 #-
BOND        0
///
ENTRY       D02403                      Drug
NAME        Potassium phosphate, dibasic (JAN/USP);
            Mediject P (TN)
FORMULA     HPO4. 2K
EXACT_MASS  173.8887
MOL_WEIGHT  174.1759
REMARK      Same as: C13197
            Therapeutic category: 3319
            Product: D02403<JP>
            Product (mixture): D04424<JP>
EFFICACY    Replenisher (electrolyte)
DBLINKS     CAS: 7758-11-4
            PubChem: 7849461
            ChEBI: 131527
            LigandBox: D02403
            NIKKAJI: J43.941J
ATOM        7
            1   P1b P    24.2229  -18.2608
            2   O1c O    24.1925  -16.8611
            3   O1c O    24.1925  -19.6605 #-
            4   O1c O    25.6694  -18.2608 #-
            5   O1c O    22.8699  -18.2608
            6   Z   K    27.7535  -18.3414 #+
            7   Z   K    26.0735  -19.7636 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D02404                      Drug
NAME        Procaterol hydrochloride (USAN);
            Pro-Air (TN)
FORMULA     C16H22N2O3. HCl
EXACT_MASS  326.1397
MOL_WEIGHT  326.8184
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C13235
            ATC code: R03AC16 R03CC08
            Chemical structure group: DG01055
            Product (DG01055): D05366<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 59828-07-8
            PubChem: 7849462
            ChEBI: 32056
            LigandBox: D02404
ATOM        22
            1   X   Cl   28.2236  -18.2902
            2   C8y C    18.4797  -14.4198
            3   C8y C    18.4797  -15.8198
            4   C8y C    19.6920  -16.5197
            5   C8y C    20.9044  -15.8198
            6   C8x C    20.9044  -14.4198
            7   C8x C    19.6920  -13.7199
            8   N4x N    17.2673  -16.5197
            9   C8y C    17.2673  -17.9197
            10  C8x C    18.4797  -18.6196
            11  C8x C    19.6920  -17.9197
            12  C1c C    22.1419  -16.5197
            13  C1c C    23.3543  -15.8198
            14  N1b N    24.5666  -16.5197
            15  C1c C    25.7790  -15.8198
            16  C1a C    26.9914  -16.5197
            17  O1a O    22.1481  -17.9194
            18  C1b C    23.3543  -14.4200
            19  C1a C    25.7790  -14.4199
            20  C1a C    22.1420  -13.7201
            21  O1a O    17.2673  -13.7199
            22  O5x O    16.0719  -18.6100
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  17 1
            18   13  18 1
            19   15  19 1
            20   18  20 1
            21    2  21 1
            22    9  22 2
///
ENTRY       D02405                      Drug
NAME        Penicillin V benzathine (USP)
FORMULA     (C16H18N2O5S)2. C16H20N2
EXACT_MASS  940.3499
MOL_WEIGHT  941.1224
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE02
            Chemical structure group: DG00535
            Product (DG00535): D00497<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 5928-84-7
            PubChem: 7849463
            ChEBI: 31973
            LigandBox: D02405
            NIKKAJI: J231.185B
ATOM        66
            1   C8x C    40.2671  -14.3518
            2   C8x C    40.2671  -12.9511
            3   C8x C    41.4830  -12.2509
            4   C8x C    42.6918  -12.9511
            5   C8y C    42.6918  -14.3518
            6   C8x C    41.4830  -15.0522
            7   C1b C    43.8960  -15.0522
            8   N1b N    45.1057  -14.3590
            9   C1b C    46.3153  -15.0593
            10  C1b C    47.5250  -14.3659
            11  N1b N    48.7347  -15.0663
            12  C1b C    49.9444  -14.3731
            13  C8y C    51.1541  -15.0734
            14  C8x C    52.3655  -14.3760
            15  C8x C    53.5751  -15.0763
            16  C8x C    53.5734  -16.4741
            17  C8x C    52.3621  -17.1715
            18  C8x C    51.1522  -16.4712
            19  C1y C    33.2234  -13.8209
            20  C5x C    33.2234  -15.2253
            21  N1y N    34.6279  -15.2253
            22  C1y C    34.6279  -13.8209
            23  C1y C    35.9620  -15.6466
            24  C1z C    36.8046  -14.5230
            25  S2x S    35.9620  -13.3995
            26  C1a C    37.7878  -15.5062
            27  C1a C    37.7878  -13.5399
            28  C6a C    36.4536  -16.9808
            29  O6a O    37.8579  -16.9808
            30  O6a O    35.6108  -18.1042
            31  N1b N    32.0296  -13.1186
            32  C5a C    30.8358  -13.8209
            33  O5x O    32.0296  -15.9275
            34  O5a O    30.8358  -15.2253
            35  C1b C    29.6167  -13.1235
            36  O2a O    28.4246  -13.8186
            37  C8y C    27.2114  -13.1181
            38  C8x C    27.2111  -11.6890
            39  C8x C    25.9988  -10.9895
            40  C8x C    24.7868  -11.6895
            41  C8x C    24.7872  -13.1187
            42  C8x C    25.9995  -13.8182
            43  C1y C    33.2234  -13.8209
            44  C5x C    33.2234  -15.2253
            45  N1y N    34.6279  -15.2253
            46  C1y C    34.6279  -13.8209
            47  S2x S    35.9620  -13.3995
            48  C1z C    36.8046  -14.5230
            49  C1y C    35.9620  -15.6466
            50  C6a C    36.4536  -16.9808
            51  O6a O    37.8579  -16.9808
            52  O6a O    35.6108  -18.1042
            53  C1a C    37.7878  -15.5062
            54  C1a C    37.7878  -13.5399
            55  O5x O    32.0296  -15.9275
            56  N1b N    32.0296  -13.1186
            57  C5a C    30.8358  -13.8209
            58  O5a O    30.8358  -15.2253
            59  C1b C    29.6167  -13.1235
            60  O2a O    28.4246  -13.8186
            61  C8y C    27.2114  -13.1181
            62  C8x C    27.2111  -11.6890
            63  C8x C    25.9988  -10.9895
            64  C8x C    24.7868  -11.6895
            65  C8x C    24.7872  -13.1187
            66  C8x C    25.9995  -13.8182
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  13 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   19  22 1
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   22  25 1
            28   24  26 1
            29   24  27 1
            30   23  28 1 #Down
            31   28  29 1
            32   28  30 2
            33   19  31 1 #Up
            34   31  32 1
            35   20  33 2
            36   32  34 2
            37   32  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   43  46 1
            50   45  49 1
            51   49  48 1
            52   48  47 1
            53   46  47 1
            54   48  53 1
            55   48  54 1
            56   49  50 1 #Down
            57   50  51 1
            58   50  52 2
            59   43  56 1 #Up
            60   56  57 1
            61   44  55 2
            62   57  58 2
            63   57  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 2
            67   62  63 1
            68   63  64 2
            69   64  65 1
            70   65  66 2
            71   61  66 1
BRACKET     1    24.2900  -18.4100   24.2900  -10.5000
            1    39.4800  -10.5000   39.4800  -18.4100
            1  2
  ORIGINAL  1   19  20  21  22  25  24  23  28  29  30  26  27  31  34  32  33
            1   35  36  37  38  39  40  41  42  43
  REPEAT    1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68
///
ENTRY       D02406                      Drug
NAME        Cefatrizine (USAN)
FORMULA     C18H18N6O5S2
EXACT_MASS  462.078
MOL_WEIGHT  462.5027
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB07
            Chemical structure group: DG00552
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 51627-14-6
            PubChem: 7849464
            ChEBI: 131730
            LigandBox: D02406
            NIKKAJI: J11.176G
ATOM        31
            1   C1y C    27.8488  -14.8937
            2   N1y N    27.8488  -16.2925
            3   C2y C    29.0602  -16.9917
            4   C2y C    30.2717  -16.2925
            5   C1x C    30.2717  -14.8937
            6   S2x S    29.0602  -14.1943
            7   C1y C    26.4499  -14.8937
            8   C5x C    26.4499  -16.2925
            9   N1b N    25.2387  -14.1943
            10  C5a C    24.0272  -14.8937
            11  O5a O    24.0272  -16.2925
            12  O5x O    25.2387  -16.9917
            13  C1c C    22.8158  -14.1943
            14  C1b C    31.5016  -17.0029
            15  C6a C    29.0602  -18.3903
            16  O6a O    27.8320  -19.0996
            17  O6a O    30.2547  -19.0801
            18  C8y C    21.5849  -14.9054
            19  C8x C    20.3750  -14.2068
            20  C8x C    19.1651  -14.9054
            21  C8y C    19.1651  -16.3024
            22  C8x C    20.3750  -17.0009
            23  C8x C    21.5849  -16.3024
            24  N1a N    22.8158  -12.7909
            25  S2a S    32.7180  -16.3009
            26  C8y C    33.9291  -17.0004
            27  C8x C    34.3662  -18.3270
            28  N5x N    35.7660  -18.3249
            29  N5x N    36.1965  -16.9931
            30  N4x N    35.0629  -16.1721
            31  O1a O    17.9614  -16.9974
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   21  31 1
///
ENTRY       D02407                      Drug
NAME        Lidamidine hydrochloride (USAN)
FORMULA     C11H16N4O. HCl
EXACT_MASS  256.1091
MOL_WEIGHT  256.7319
REMARK      Chemical structure group: DG02870
EFFICACY    Antiperistaltic
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 65009-35-0
            PubChem: 7849465
            LigandBox: D02407
            NIKKAJI: J290.174I
ATOM        17
            1   C8y C    20.4695  -19.8183
            2   C8x C    19.2555  -19.1179
            3   C8x C    19.2555  -17.7170
            4   C8x C    20.4695  -17.0166
            5   C8y C    21.6836  -17.6703
            6   C8y C    21.6836  -19.0711
            7   C1a C    22.8976  -16.9699
            8   C1a C    20.4695  -21.2191
            9   N1b N    22.8976  -19.7715
            10  C5a C    24.1116  -19.0711
            11  N1b N    25.3257  -19.7249
            12  C2c C    26.5397  -19.0245
            13  O5a O    24.1116  -17.6703
            14  N2a N    26.5397  -17.6237
            15  N1b N    27.7537  -19.7249
            16  C1a C    28.9678  -19.0245
            17  X   Cl   32.6562  -19.0245
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 2
            15   12  15 1
            16   15  16 1
///
ENTRY       D02408                      Drug
NAME        Trimipramine maleate (JAN/USP);
            Surmontil (TN)
FORMULA     C20H26N2. C4H4O4
EXACT_MASS  410.2206
MOL_WEIGHT  410.506
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      Same as: C14029
            Therapeutic category: 1174
            ATC code: N06AA06
            Chemical structure group: DG00931
            Product (DG00931): D02408<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Depression [DS:H01646]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 521-78-8
            PubChem: 7849466
            ChEBI: 35030
            LigandBox: D02408
            NIKKAJI: J345.199B
ATOM        30
            1   C6a C    38.9900  -19.7400
            2   C2b C    38.2900  -18.6200
            3   O6a O    38.2900  -20.9300
            4   O6a O    40.3200  -19.7400
            5   C2b C    36.6100  -18.6200
            6   C6a C    35.9100  -19.7400
            7   O6a O    34.5100  -19.7400
            8   O6a O    36.6100  -20.9300
            9   C1x C    26.5300  -22.2600
            10  C8y C    25.6900  -21.1400
            11  C8y C    26.0400  -19.8100
            12  N1y N    27.3000  -19.2500
            13  C1x C    27.9300  -22.2600
            14  C8y C    28.5600  -19.8800
            15  C8y C    28.8400  -21.2100
            16  C8x C    24.9900  -18.8300
            17  C8x C    23.6600  -19.2500
            18  C8x C    23.3100  -20.5800
            19  C8x C    24.3600  -21.5600
            20  C8x C    30.1700  -21.6300
            21  C8x C    31.2200  -20.7200
            22  C8x C    30.9400  -19.3200
            23  C8x C    29.6100  -18.9000
            24  C1b C    27.3000  -17.8500
            25  C1c C    28.5124  -17.1500
            26  C1b C    29.7079  -17.8404
            27  C1a C    28.5125  -15.7502
            28  N1c N    30.8953  -17.1549
            29  C1a C    32.0865  -17.8429
            30  C1a C    30.8955  -15.7502
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25   12  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   26  28 1
            30   28  29 1
            31   28  30 1
///
ENTRY       D02409            Mixture   Drug
NAME        Caffeine and sodium benzoate (JP18);
            Sodium caffeine benzoate;
            Annaca (TN)
FORMULA     C8H10N4O2. C7H5O2. Na
EXACT_MASS  338.0991
MOL_WEIGHT  338.2938
COMPONENT   Sodium benzoate [DR:D02277], Anhydrous caffeine [DR:D00528]
REMARK      Same as: C13403
            Therapeutic category: 2115
            ATC code: V04CG30
            Product: D02409<JP>
EFFICACY    Stimulant (central)
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 8000-95-1
            PubChem: 7849467
            ChEBI: 32140
            LigandBox: D02409
ATOM        24
            1   C8y C    12.4206  -15.5533
            2   C8y C    12.4206  -16.9798
            3   C8y C    13.6250  -14.8457
            4   N4y N    11.1167  -15.1205
            5   N4y N    13.6250  -17.6640
            6   N5x N    11.1167  -17.4125
            7   N4y N    14.8470  -15.5824
            8   O5x O    13.6250  -13.4659
            9   C8x C    10.2983  -16.2781
            10  C1a C    10.4972  -13.8399
            11  C8y C    14.8470  -16.9272
            12  C1a C    13.6250  -19.0964
            13  C1a C    16.1158  -14.7584
            14  O5x O    16.0982  -17.5821
            15  C8y C    21.0984  -16.0877
            16  C8x C    22.3049  -16.7871
            17  C8x C    19.8802  -16.7871
            18  C6a C    21.1042  -14.8289
            19  C8x C    22.3049  -18.1860
            20  C8x C    19.8802  -18.1860
            21  O6a O    19.8860  -14.1179
            22  O6a O    22.3106  -14.1239 #-
            23  C8x C    21.0984  -18.8912
            24  Z   Na   23.9883  -14.1428 #+
BOND        24
            1     4   9 1
            2     4  10 1
            3     5  11 1
            4     5  12 1
            5     7  13 1
            6    11  14 2
            7     6   9 2
            8     7  11 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15    3   8 2
            16   15  16 2
            17   15  17 1
            18   15  18 1
            19   16  19 1
            20   17  20 2
            21   18  21 2
            22   18  22 1
            23   19  23 2
            24   20  23 1
///
ENTRY       D02410                      Drug
NAME        Selfotel (USAN/INN)
FORMULA     C7H14NO5P
EXACT_MASS  223.061
MOL_WEIGHT  223.1635
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Same as: C13735
EFFICACY    NMDA receptor antagonist
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 110347-85-8
            PubChem: 7849468
            ChEBI: 34973
            LigandBox: D02410
            NIKKAJI: J263.315I
ATOM        14
            1   C1x C    24.2369  -17.4557
            2   C1y C    24.2369  -18.8488
            3   C1x C    25.4463  -19.5453
            4   C1x C    26.6485  -18.8488
            5   N1x N    26.6485  -17.4557
            6   C1y C    25.4463  -16.7591
            7   C6a C    25.4483  -15.4589
            8   C1b C    23.0308  -19.5458
            9   P1b P    21.8703  -18.8500
            10  O6a O    24.2890  -14.8537
            11  O6a O    26.6557  -14.7638
            12  O1c O    21.8696  -17.4104
            13  O1c O    20.4785  -19.5937
            14  O1c O    20.5669  -18.1521
BOND        14
            1     6   7 1 #Up
            2     1   2 1
            3     2   8 1 #Up
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     7  10 1
            8     4   5 1
            9     7  11 2
            10    5   6 1
            11    9  12 1
            12    6   1 1
            13    9  13 2
            14    9  14 1
///
ENTRY       D02411                      Drug
NAME        Potassium sorbate (NF)
FORMULA     C6H7O2. K
EXACT_MASS  150.0083
MOL_WEIGHT  150.2169
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
DBLINKS     CAS: 24634-61-5
            PubChem: 7849469
            ChEBI: 77868
            LigandBox: D02411
            NIKKAJI: J1.006E
ATOM        9
            1   O6a O    20.2999  -19.3433 #-
            2   C6a C    21.5123  -18.6433
            3   C2b C    22.7247  -19.3433
            4   C2b C    23.9373  -18.6433
            5   C2b C    25.1497  -19.3433
            6   C2b C    26.3621  -18.6433
            7   C1a C    27.5746  -19.3433
            8   O6a O    21.5123  -17.2433
            9   Z   K    18.4927  -19.3084 #+
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     2   8 2
///
ENTRY       D02412                      Drug
NAME        Ascorbyl palmitate (NF)
FORMULA     C22H38O7
EXACT_MASS  414.2618
MOL_WEIGHT  414.5329
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 137-66-6
            PubChem: 7849470
            ChEBI: 140768
            LigandBox: D02412
            NIKKAJI: J5.632D
ATOM        29
            1   C2y C    32.7754  -18.5325
            2   C2y C    31.3745  -18.5325
            3   C1y C    30.9543  -17.1783
            4   O7x O    32.0750  -16.3845
            5   C7x C    33.1956  -17.1783
            6   O6a O    34.5498  -16.7580
            7   O1a O    33.6159  -19.6532
            8   O1a O    30.5340  -19.6532
            9   C1c C    29.7402  -16.4778
            10  C1b C    28.5260  -17.1783
            11  O7a O    27.3119  -16.4778
            12  C7a C    26.0979  -17.1783
            13  O1a O    29.7402  -15.0769
            14  O6a O    26.0979  -18.5791
            15  C1b C    24.8837  -16.4778
            16  C1b C    23.6696  -17.1783
            17  C1b C    22.4556  -16.4778
            18  C1b C    21.2414  -17.1783
            19  C1b C    20.0274  -16.4778
            20  C1b C    18.8133  -17.1783
            21  C1b C    17.5992  -16.4778
            22  C1b C    16.3851  -17.1783
            23  C1b C    15.1710  -16.4778
            24  C1b C    13.9568  -17.1783
            25  C1b C    12.7428  -16.4778
            26  C1b C    11.5287  -17.1783
            27  C1b C    10.3145  -16.4778
            28  C1b C     9.1005  -17.1783
            29  C1a C     7.8864  -16.4778
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     1   7 1
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 1 #Down
            14   12  14 2
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
///
ENTRY       D02413                      Drug
NAME        Butylated hydroxytoluene (NF)
FORMULA     C15H24O
EXACT_MASS  220.1827
MOL_WEIGHT  220.3505
REMARK      Same as: C14693
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 128-37-0
            PubChem: 7849471
            ChEBI: 34247
            PDB-CCD: 3IM
            LigandBox: D02413
            NIKKAJI: J2.939D
ATOM        16
            1   C8y C    19.9841  -16.6732
            2   C8x C    19.9841  -18.0816
            3   C8y C    21.2039  -18.7858
            4   C8x C    22.4235  -18.0816
            5   C8y C    22.4235  -16.6732
            6   C8y C    21.2039  -15.9690
            7   C1d C    18.7645  -15.9690
            8   C1d C    23.6447  -15.9682
            9   C1a C    24.8658  -16.6732
            10  C1a C    23.6447  -14.5606
            11  C1a C    17.5440  -16.6736
            12  C1a C    18.7645  -14.5606
            13  C1a C    21.2039  -20.1942
            14  O1a O    21.2039  -14.7015
            15  C1a C    24.8667  -15.2648
            16  C1a C    17.5429  -15.2648
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1
///
ENTRY       D02414                      Drug
NAME        Oxyquinoline sulfate (NF)
FORMULA     (C9H7NO)2. H2SO4
EXACT_MASS  388.0729
MOL_WEIGHT  388.3944
REMARK      Same as: C18478
            ATC code: A01AB07 D08AH03 G01AC30 R02AA14
            Chemical structure group: DG00002
EFFICACY    Disinfectant
COMMENT     Quinoline derivative
DBLINKS     CAS: 134-31-6
            PubChem: 7849472
            ChEBI: 81774
            LigandBox: D02414
            NIKKAJI: J262.533D
ATOM        27
            1   C8x C    20.3602  -17.1927
            2   C8x C    20.3602  -18.5998
            3   C8x C    21.5826  -19.3068
            4   C8y C    21.5826  -16.4926
            5   C8y C    22.8211  -17.1927
            6   C8y C    22.7919  -18.5998
            7   C8x C    24.0084  -19.3119
            8   C8x C    25.2309  -18.6101
            9   C8x C    25.1900  -17.2030
            10  N5x N    24.0204  -16.4979
            11  O1a O    21.5843  -15.1326
            12  S4a S    29.5802  -16.6369
            13  O1d O    30.9801  -16.6369
            14  O1d O    28.1803  -16.6767
            15  O1d O    29.6431  -18.0368
            16  O1d O    29.5837  -15.2369
            17  C8x C    20.3602  -17.1927
            18  C8x C    20.3602  -18.5998
            19  C8x C    21.5826  -19.3068
            20  C8y C    22.7919  -18.5998
            21  C8y C    22.8211  -17.1927
            22  N5x N    24.0204  -16.4979
            23  C8x C    25.1900  -17.2030
            24  C8x C    25.2309  -18.6101
            25  C8x C    24.0084  -19.3119
            26  C8y C    21.5826  -16.4926
            27  O1a O    21.5843  -15.1326
BOND        28
            1    12  13 1
            2    12  14 1
            3    12  15 2
            4    12  16 2
            5     1   2 2
            6     2   3 1
            7     3   6 2
            8     5   6 1
            9     6   7 1
            10    7   8 2
            11    8   9 1
            12    9  10 2
            13   10   5 1
            14    5   4 2
            15    4  11 1
            16    4   1 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   21  20 1
            21   20  25 1
            22   25  24 2
            23   24  23 1
            24   23  22 2
            25   22  21 1
            26   21  26 2
            27   26  27 1
            28   26  17 1
BRACKET     1    19.4600  -19.8800   19.4600  -14.1400
            1    25.8300  -14.1400   25.8300  -19.8800
            1  2
  ORIGINAL  1    1   2   3   6   5  10   9   8   7   4  11
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D02415                      Drug
NAME        Apalcillin sodium (USAN)
FORMULA     C25H22N5O6S. Na
EXACT_MASS  543.1188
MOL_WEIGHT  543.5268
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 58795-03-2
            PubChem: 7849473
            ChEBI: 51697
            LigandBox: D02415
            NIKKAJI: J28.633H
ATOM        38
            1   C1y C    31.6400  -15.1200
            2   C5x C    31.6400  -16.5200
            3   N1y N    33.0400  -16.5200
            4   C1y C    33.0400  -15.1200
            5   C1y C    34.3700  -16.9400
            6   C1z C    35.2100  -15.8200
            7   S2x S    34.3700  -14.7000
            8   C1a C    36.1900  -16.8000
            9   C1a C    36.1900  -14.8400
            10  C6a C    34.8600  -18.3400
            11  O6a O    36.2600  -18.3400 #-
            12  O6a O    34.0200  -19.4600
            13  N1b N    30.4500  -14.4200
            14  C5a C    29.2600  -15.1200
            15  O5x O    30.4500  -17.2200
            16  O5a O    29.2600  -16.5200
            17  C1c C    28.0000  -14.4200
            18  C8y C    28.0000  -13.0200
            19  C8x C    29.2600  -12.3200
            20  C8x C    29.2600  -10.9200
            21  C8x C    28.0000  -10.2200
            22  C8x C    26.8100  -10.9200
            23  C8x C    26.8100  -12.3200
            24  N1b N    26.8100  -15.1200
            25  C5a C    25.6200  -14.4200
            26  C8y C    24.3600  -15.1200
            27  O5a O    25.6200  -13.0200
            28  C8y C    23.1700  -14.4200
            29  C8y C    21.9100  -15.1200
            30  C8y C    21.9100  -16.5200
            31  N5x N    23.1700  -17.2200
            32  C8x C    24.3600  -16.5200
            33  N5x N    20.6976  -14.4200
            34  C8x C    19.4851  -15.1200
            35  C8x C    19.4851  -16.5200
            36  C8x C    20.6976  -17.2200
            37  O1a O    23.1872  -13.0201
            38  Z   Na   38.0800  -18.4100 #+
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   29  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   30  36 1
            41   28  37 1
///
ENTRY       D02416                      Drug
NAME        Aluminum hydroxide (USP);
            Aluminum hydroxide, dried (USP);
            Dried aluminum hydroxide gel (JP18);
            ALterna GEL (TN);
            Dialume (TN)
FORMULA     AlH3O3
EXACT_MASS  77.9898
MOL_WEIGHT  78.0036
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      Same as: C13391
            Therapeutic category: 2343
            ATC code: A02AB01
            Product: D02416<JP>
            Product (mixture): D04364<JP> D04393<JP> D08708<JP>
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 21645-51-2
            PubChem: 7849474
            NIKKAJI: J95.831J
ATOM        4
            1   O1a O    21.1515  -15.9925
            2   Z   Al   22.3633  -15.2909
            3   O1a O    23.7151  -15.9853
            4   O1a O    22.3602  -13.8878
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1
///
ENTRY       D02417                      Drug
NAME        Flutropium bromide (JAN);
            Flutropium bromide monohydrate;
            Flubron (TN)
FORMULA     C24H29FNO3. Br. H2O
EXACT_MASS  495.142
MOL_WEIGHT  496.4096
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 7849475
            ChEBI: 31630
            LigandBox: D02417
ATOM        31
            1   O0  O    34.0872  -14.6179
            2   C1x C    21.0238  -16.4308
            3   C1x C    21.3519  -15.2591
            4   C1y C    22.1955  -16.1496
            5   C1y C    22.5236  -14.9779
            6   N2y N    21.2582  -13.6656 #+
            7   C1x C    24.0702  -16.1496
            8   C1x C    23.7890  -14.9779
            9   C1y C    25.1013  -16.7120
            10  O7a O    26.1793  -17.6025
            11  C7a C    27.3979  -17.6025
            12  C1d C    28.0072  -16.5245
            13  O6a O    28.0072  -18.7273
            14  C8y C    29.2258  -16.5245
            15  C8y C    27.3979  -15.4934
            16  C8x C    29.9320  -17.7482
            17  C8x C    31.3320  -17.7485
            18  C8x C    32.0322  -16.5362
            19  C8x C    31.3261  -15.3125
            20  C8x C    29.9261  -15.3122
            21  C1a C    20.5091  -12.4814
            22  C1b C    20.0289  -14.2783
            23  C1b C    18.8562  -13.5018
            24  X   F    17.5790  -14.1385
            25  C8x C    25.9979  -15.4934
            26  C8x C    28.0979  -14.2810
            27  C8x C    27.3979  -13.0685
            28  C8x C    25.9979  -13.0685
            29  C8x C    25.2979  -14.2810
            30  O1a O    29.2672  -14.3321
            31  X   Br   22.6100  -12.3900 #-
BOND        32
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14    5   6 1
            15    8   9 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22    6  21 1
            23    6  22 1
            24   22  23 1
            25   23  24 1
            26   15  25 1
            27   15  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   25  29 2
            32   12  30 1
///
ENTRY       D02418                      Drug
NAME        Physostigmine salicylate (JAN/USP);
            Antilirium (TN)
FORMULA     C15H21N3O2. C7H6O3
EXACT_MASS  413.1951
MOL_WEIGHT  413.4669
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EB05 V03AB19
            Chemical structure group: DG01132
EFFICACY    Acetylcholinesterase inhibitor (ophthalmic)
COMMENT     Reversible cholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 57-64-7
            PubChem: 7849476
            ChEBI: 48883
            LigandBox: D02418
            NIKKAJI: J237.473K
ATOM        30
            1   C1z C    31.2756  -15.7794
            2   C8y C    29.9756  -16.1973
            3   C1y C    32.1113  -16.8472
            4   C1x C    32.0649  -14.6186
            5   C1a C    30.4399  -14.6652
            6   C8y C    29.9755  -17.5901
            7   C8x C    28.7686  -15.5009
            8   N1y N    31.2756  -18.0080
            9   N1y N    33.4113  -16.4760
            10  C1x C    33.4113  -15.0830
            11  C8x C    28.7686  -18.2866
            12  C8y C    27.5613  -16.1973
            13  C1a C    31.8328  -19.3080
            14  C8x C    27.5613  -17.5901
            15  O7a O    26.3542  -15.5009
            16  C7a C    25.1471  -16.1973
            17  N1b N    23.9400  -15.5009
            18  O6a O    25.1471  -17.5901
            19  C1a C    22.7328  -16.1973
            20  C1a C    34.5007  -17.5770
            21  C8y C    38.8991  -16.9805
            22  C8y C    40.1059  -17.6769
            23  C8x C    37.6922  -17.6769
            24  C6a C    38.8991  -15.5882
            25  C8x C    40.1059  -19.0696
            26  O1a O    41.3592  -16.9805
            27  C8x C    37.6922  -19.0696
            28  O6a O    40.0595  -14.8919
            29  O6a O    37.6922  -14.8919
            30  C8x C    38.8991  -19.7657
BOND        32
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 2
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11    2   6 1
            12    2   7 2
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 2
            17    7  12 1
            18    8  13 1
            19   11  14 1
            20   12  15 1
            21   15  16 1
            22    9  20 1
            23   21  22 1
            24   21  23 2
            25   21  24 1
            26   22  25 2
            27   22  26 1
            28   23  27 1
            29   24  28 1
            30   24  29 2
            31   25  30 1
            32   27  30 2
///
ENTRY       D02419                      Drug
NAME        Diphenhydramine salicylate (JAN)
FORMULA     C17H21NO. C7H6O3
EXACT_MASS  393.194
MOL_WEIGHT  393.4755
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C14015
            ATC code: D04AA32 R06AA02
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
            Product (mixture): D04261<JP> D04425<JP> D08695<JP>
EFFICACY    Antiallergic, Antivertigo, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 7491-10-3
            PubChem: 7849477
            ChEBI: 34720 4636
            LigandBox: D02419
            NIKKAJI: J280.985K
ATOM        29
            1   C8y C    35.4176  -17.2194
            2   C8y C    36.6305  -17.9191
            3   C8x C    34.2047  -17.9191
            4   C6a C    35.4176  -15.8198
            5   C8x C    36.6305  -19.3186
            6   O1a O    37.8433  -17.2194
            7   C8x C    34.2047  -19.3186
            8   O6a O    36.6305  -15.1201
            9   O6a O    34.2047  -15.1201
            10  C8x C    35.4176  -20.0183
            11  C1c C    26.8347  -17.2856
            12  C8y C    25.6239  -17.9899
            13  C8y C    28.0515  -17.9899
            14  O2a O    26.8406  -15.8884
            15  C8x C    25.6239  -19.3930
            16  C8x C    24.4130  -17.2856
            17  C8x C    28.0458  -19.3930
            18  C8x C    29.2565  -17.2856
            19  C1b C    28.0515  -15.1840
            20  C8x C    24.4130  -20.0856
            21  C8x C    23.1962  -17.9899
            22  C8x C    29.2565  -20.0856
            23  C8x C    30.4732  -17.9899
            24  C8x C    23.1962  -19.3930
            25  C8x C    30.4673  -19.3930
            26  C1b C    29.2874  -15.8950
            27  N1c N    30.4839  -15.2016
            28  C1a C    31.6732  -15.8857
            29  C1a C    30.4817  -13.7927
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
            11   15  20 2
            12   16  21 1
            13   17  22 1
            14   18  23 2
            15   20  24 1
            16   22  25 2
            17   21  24 2
            18   23  25 1
            19   11  12 1
            20   11  13 1
            21   11  14 1
            22   12  15 1
            23   12  16 2
            24   13  17 2
            25   13  18 1
            26   14  19 1
            27   19  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 1
///
ENTRY       D02420                      Drug
NAME        Acetylspiramycin (JP18);
            Spiramycin II;
            Acetylspiramycin (TN)
FORMULA     C45H76N2O15
EXACT_MASS  884.5246
MOL_WEIGHT  885.0893
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Same as: C12891
            Therapeutic category: 6142
            ATC code: J01FA02
            Chemical structure group: DG00602
            Product (DG00602): D05908<JP> D02420<JP>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 24916-51-6
            PubChem: 7849478
            ChEBI: 31168
            LigandBox: D02420
            NIKKAJI: J209.329D
ATOM        62
            1   C1y C    24.3265  -27.0478
            2   C1y C    25.4421  -27.7004
            3   O2a O    23.2154  -27.7004
            4   C1y C    24.3265  -25.7661
            5   C1y C    26.5700  -27.0478
            6   N1c N    25.4421  -28.9890
            7   C1y C    22.1055  -28.3418
            8   O2x O    25.4421  -25.1247
            9   C1a C    23.2212  -25.1247
            10  C1y C    26.5700  -25.7661
            11  O1a O    27.6868  -27.7004
            12  C1a C    26.5586  -29.6292
            13  C1a C    24.3322  -29.6292
            14  C1x C    22.1055  -29.6234
            15  O2x O    20.9775  -27.7004
            16  O2a O    28.8199  -23.1440
            17  C1z C    20.9775  -30.2761
            18  C1y C    19.8618  -28.3418
            19  C1y C    25.3798  -19.4577
            20  C1y C    19.8618  -29.6234
            21  C1a C    20.1076  -31.5066
            22  O1a O    21.8826  -31.6670
            23  C1a C    18.7566  -27.7004
            24  C1y C    25.4442  -18.1352
            25  C1y C    24.2872  -20.1276
            26  O1a O    18.7566  -30.2761
            27  C1x C    24.2234  -17.4882
            28  C1b C    26.4783  -17.4824
            29  C1y C    24.3162  -21.5188
            30  O2a O    23.1882  -19.6318
            31  C1y C    24.2234  -16.1895
            32  C4a C    27.6007  -18.1182
            33  C1x C    23.0954  -22.1142
            34  C1y C    23.0896  -15.5481
            35  C1a C    25.3333  -15.5425
            36  O4a O    28.7106  -17.4654
            37  C7x C    21.9273  -21.4672
            38  C2x C    21.9797  -16.1895
            39  O2a O    23.0896  -14.2673
            40  O7x O    20.7607  -22.1086
            41  O6a O    21.9273  -20.1788
            42  C2x C    21.9797  -17.4882
            43  C1y C    19.6100  -21.4091
            44  C2x C    20.8403  -18.1352
            45  C1x C    19.5930  -20.0467
            46  C1a C    18.5228  -22.0743
            47  C2x C    20.8699  -19.4406
            48  C1a C    23.1778  -18.3494
            49  O7a O    25.4175  -22.1938
            50  C7a C    25.4187  -23.4138
            51  O6a O    26.5970  -24.0927
            52  C1a C    24.2882  -24.0947
            53  C1y C    21.9804  -13.6269
            54  O2x O    21.9844  -12.3512
            55  C1y C    20.8751  -11.7107
            56  C1y C    19.7659  -12.3512
            57  C1x C    19.7659  -13.6320
            58  C1x C    20.8751  -14.2724
            59  C1a C    20.8751  -10.4299
            60  N1c N    18.6567  -11.7107
            61  C1a C    18.6567  -10.4299
            62  C1a C    17.5474  -12.3512
BOND        65
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43   50  51 2
            44    7  15 1
            45   50  52 1
            46   53  39 1 #Up
            47   10  16 1 #Up
            48   14  17 1
            49   15  18 1
            50   19  16 1 #Down
            51   17  20 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   58  53 1
            58   17  21 1 #Down
            59   55  59 1 #Up
            60   17  22 1 #Up
            61   56  60 1 #Down
            62   18  23 1 #Down
            63   60  61 1
            64   19  24 1
            65   60  62 1
///
ENTRY       D02423                      Drug
NAME        Sodium trimetaphosphate (USAN)
FORMULA     P3O9. 3Na
EXACT_MASS  305.8448
MOL_WEIGHT  305.8852
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 7785-84-4
            PubChem: 7849481
            LigandBox: D02423
            NIKKAJI: J268.687B
ATOM        15
            1   O2x O    25.9700  -17.6261
            2   P1b P    25.9700  -18.9919
            3   O2x O    27.1528  -19.6748
            4   P1b P    28.3357  -18.9919
            5   O2x O    28.3357  -17.6261
            6   P1b P    27.1528  -16.9433
            7   O1c O    28.3375  -20.3577 #-
            8   O1c O    25.9700  -20.3577 #-
            9   O1c O    29.7032  -18.9919
            10  O1c O    24.6042  -18.9919
            11  O1c O    28.3375  -16.2604 #-
            12  O1c O    25.9700  -16.2604
            13  Z   Na   30.2400  -16.1700 #+
            14  Z   Na   28.2100  -21.7700 #+
            15  Z   Na   25.6200  -21.7000 #+
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     2   8 1
            9     4   9 2
            10    2  10 2
            11    6  11 1
            12    6  12 2
///
ENTRY       D02424                      Drug
NAME        Glyprothiazol (INN);
            IPTD
FORMULA     C11H14N4O2S2
EXACT_MASS  298.0558
MOL_WEIGHT  298.3845
EFFICACY    Antidiabetic
DBLINKS     CAS: 80-34-2
            PubChem: 7849482
            LigandBox: D02424
            NIKKAJI: J4.883F
ATOM        19
            1   C8y C    29.0911  -15.6256
            2   S4a S    30.3007  -14.9278
            3   C8x C    29.0911  -17.0214
            4   C8x C    27.8815  -14.9278
            5   N1b N    31.5102  -15.6256
            6   O3c O    29.3238  -13.9044
            7   O3c O    31.2777  -13.9044
            8   C8x C    27.8815  -17.7192
            9   C8x C    26.6720  -15.6256
            10  C8y C    32.7198  -14.9278
            11  C8y C    26.6720  -17.0214
            12  S2x S    33.8609  -15.7328
            13  N5x N    33.1208  -13.5647
            14  N1a N    25.4624  -17.7192
            15  C8y C    34.9633  -14.8971
            16  N5x N    34.5233  -13.5501
            17  C1c C    36.1757  -15.5971
            18  C1a C    37.3882  -14.8971
            19  C1a C    36.1756  -17.0099
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16    9  11 2
            17   15  16 2
            18   15  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D02425                      Drug
NAME        Carbutamide (INN);
            Invenol (TN)
FORMULA     C11H17N3O3S
EXACT_MASS  271.0991
MOL_WEIGHT  271.336
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB06
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 339-43-5
            PubChem: 7849483
            LigandBox: D02425
            NIKKAJI: J5.684G
ATOM        18
            1   C8y C    18.8472  -12.3307
            2   S4a S    20.0124  -11.6315
            3   C8x C    17.6354  -11.6315
            4   C8x C    18.8472  -13.6357
            5   N1b N    21.5505  -12.3773
            6   O3c O    20.8048  -10.4197
            7   O3c O    19.0336  -10.3731
            8   C8x C    16.4236  -12.2841
            9   C8x C    17.6354  -14.3815
            10  C5a C    22.6691  -11.6315
            11  C8y C    16.4236  -13.6824
            12  N1b N    23.8810  -12.2841
            13  O5a O    22.6691  -10.2799
            14  N1a N    15.2583  -14.3815
            15  C1b C    24.9996  -11.5383
            16  C1b C    26.1647  -12.2375
            17  C1b C    27.3766  -11.4917
            18  C1a C    28.4486  -12.0977
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  11 2
///
ENTRY       D02426                      Drug
NAME        Glycyclamide (INN);
            Tolcyclamide
FORMULA     C14H20N2O3S
EXACT_MASS  296.1195
MOL_WEIGHT  296.3852
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     sulfonylurea
INTERACTION  
DBLINKS     CAS: 664-95-9
            PubChem: 7849484
            LigandBox: D02426
            NIKKAJI: J60.488G
ATOM        20
            1   C8x C     4.8300   -9.5900
            2   C8y C     4.8300  -10.9900
            3   C8x C     6.0424  -11.6900
            4   C8x C     7.2549  -10.9900
            5   C8y C     7.2549   -9.5900
            6   C8x C     6.0424   -8.8900
            7   N1b N     9.6797   -9.5900
            8   S4a S     8.4673   -8.8900
            9   N1b N    12.1046   -9.5900
            10  C5a C    10.8922   -8.8900
            11  C1y C    13.3170   -8.8900
            12  O3c O     9.4573   -7.9001
            13  O3c O     7.4774   -7.9001
            14  O5a O    10.8922   -7.4903
            15  C1x C    14.5166   -9.5827
            16  C1x C    15.7291   -8.8828
            17  C1x C    15.7292   -7.4828
            18  C1x C    14.5296   -6.7901
            19  C1x C    13.3171   -7.4900
            20  C1a C     3.6176  -11.6900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     5   8 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12    8  12 2
            13    8  13 2
            14   10  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   11  19 1
            21    2  20 1
///
ENTRY       D02427                      Drug
NAME        Glibornuride (USAN/INN);
            Glutril (TN)
FORMULA     C18H26N2O4S
EXACT_MASS  366.1613
MOL_WEIGHT  366.475
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB04
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 26944-48-9
            PubChem: 7849485
            LigandBox: D02427
            NIKKAJI: J209.324C
ATOM        25
            1   C1z C    27.7996  -16.7237
            2   S4a S    21.5497  -20.1287
            3   N1b N    23.0422  -20.8283
            4   C5a C    24.0683  -20.1287
            5   N1b N    25.2344  -20.7350
            6   O5a O    24.0683  -18.8227
            7   C1y C    26.3071  -20.0353
            8   C1y C    27.3799  -19.2425
            9   C1y C    25.7474  -18.8227
            10  C1z C    26.6337  -17.8899
            11  C1x C    28.6392  -19.4756
            12  C1x C    27.9862  -18.1231
            13  C1a C    29.1056  -16.4439
            14  C1a C    27.2866  -15.4644
            15  C1a C    25.7474  -17.0037
            16  O1a O    24.7213  -17.9365
            17  O3c O    20.5597  -19.1387
            18  O3c O    22.5396  -19.1387
            19  C8y C    20.3373  -20.8287
            20  C8x C    19.1628  -20.1510
            21  C8x C    17.9505  -20.8513
            22  C8y C    17.9509  -22.2513
            23  C8x C    19.1253  -22.9290
            24  C8x C    20.3376  -22.2287
            25  C1a C    16.7118  -22.9673
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     4   6 2
            5     5   7 1
            6     7   8 1
            7     7   9 1
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11   12  11 1
            12    1   8 1
            13   10   1 1
            14    1  13 1
            15    1  14 1
            16   10  15 1
            17    9  16 1
            18    2  17 2
            19    2  18 2
            20    2  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
///
ENTRY       D02428                      Drug
NAME        Glisentide (INN);
            Glypentide;
            Staticum (TN)
FORMULA     C22H27N3O5S
EXACT_MASS  445.1671
MOL_WEIGHT  445.5319
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     Sulfonylurea (SU)
INTERACTION  
DBLINKS     CAS: 32797-92-5
            PubChem: 7849486
            LigandBox: D02428
            NIKKAJI: J19.879J
ATOM        31
            1   C8y C    11.4800  -17.3600
            2   C5a C    12.6700  -16.6600
            3   N1b N    13.8600  -17.3600
            4   O5a O    12.6700  -15.2600
            5   C1b C    15.1200  -16.6600
            6   C1b C    16.3800  -17.3600
            7   C8y C    17.5700  -16.6600
            8   C8x C    17.5700  -15.2600
            9   C8x C    18.7600  -17.3600
            10  C8x C    18.7600  -14.5600
            11  C8x C    19.9500  -16.6600
            12  C8y C    19.9500  -15.2600
            13  S4a S    21.2100  -14.5600
            14  N1b N    22.4000  -15.2600
            15  C5a C    23.6600  -14.5600
            16  N1b N    24.8500  -15.2600
            17  O5a O    23.6600  -13.1600
            18  C1y C    26.0400  -14.5600
            19  C1x C    27.4357  -14.9269
            20  C1x C    28.1885  -13.7591
            21  C1x C    27.3277  -12.6796
            22  C1x C    26.0505  -13.1444
            23  C8x C    10.2900  -16.6600
            24  C8x C     9.0300  -17.3600
            25  C8x C     9.0300  -18.7600
            26  C8x C    10.2900  -19.4600
            27  C8y C    11.4800  -18.7600
            28  O2a O    12.6700  -19.4600
            29  C1a C    13.8600  -18.7600
            30  O3c O    21.9100  -13.3476
            31  O3c O    20.5100  -13.3476
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   11  12 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   18  22 1
            24    1  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    1  27 1
            30   27  28 1
            31   28  29 1
            32   13  30 2
            33   13  31 2
///
ENTRY       D02429                      Drug
NAME        Glisolamide (INN);
            Glysolamide;
            Diabenor (TN)
FORMULA     C20H26N4O5S
EXACT_MASS  434.1624
MOL_WEIGHT  434.5092
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     Sulfonylurea
INTERACTION  
DBLINKS     CAS: 24477-37-0
            PubChem: 7849487
            LigandBox: D02429
            NIKKAJI: J16.701K
ATOM        30
            1   C8y C    11.9000  -17.7100
            2   C5a C    13.0900  -17.0100
            3   N1b N    14.3500  -17.7100
            4   O5a O    13.0900  -15.6100
            5   C1b C    15.5400  -17.0100
            6   C1b C    16.8000  -17.7100
            7   C8y C    17.9900  -17.0100
            8   C8x C    17.9900  -15.6100
            9   C8x C    19.2500  -17.7100
            10  C8x C    19.2500  -14.9100
            11  C8x C    20.4400  -17.0100
            12  C8y C    20.4400  -15.6100
            13  S4a S    21.6300  -14.9100
            14  N1b N    22.8200  -15.6100
            15  C5a C    24.0800  -14.9100
            16  N1b N    25.2700  -15.6100
            17  O5a O    24.0800  -13.5100
            18  C1y C    26.4600  -14.9100
            19  C1x C    27.7200  -15.6100
            20  C1x C    28.9100  -14.9100
            21  C1x C    28.9100  -13.5100
            22  C1x C    27.7200  -12.8100
            23  C1x C    26.4600  -13.5100
            24  C8x C    10.5700  -17.2900
            25  C8y C     9.7300  -18.4100
            26  O2x O    10.5700  -19.5300
            27  N5x N    11.9000  -19.1100
            28  C1a C     8.4000  -18.4100
            29  O3c O    22.3300  -13.6976
            30  O3c O    20.9300  -13.6976
BOND        32
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   11  12 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25    1  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 1
            29    1  27 2
            30   25  28 1
            31   13  29 2
            32   13  30 2
///
ENTRY       D02430                      Drug
NAME        Gliquidone (INN);
            Glurenorm (TN)
FORMULA     C27H33N3O6S
EXACT_MASS  527.209
MOL_WEIGHT  527.6324
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB08
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 33342-05-1
            PubChem: 7849488
            LigandBox: D02430
            NIKKAJI: J19.880C
ATOM        37
            1   C8y C    21.0700  -14.9800
            2   C8x C    19.8100  -14.2800
            3   C8x C    21.0700  -16.3800
            4   S4a S    22.2600  -14.2800
            5   C8x C    18.6200  -14.9800
            6   C8x C    19.8100  -17.0800
            7   N1b N    23.4500  -14.9800
            8   C8y C    18.6200  -16.3800
            9   C5a C    24.7100  -14.2800
            10  C1b C    17.4300  -17.0800
            11  N1b N    25.8300  -14.9800
            12  O5a O    24.7100  -12.8800
            13  C1b C    16.1700  -16.3800
            14  C1y C    27.0900  -14.2800
            15  N1y N    15.0500  -17.0800
            16  C1x C    27.0900  -12.8800
            17  C1x C    28.2800  -14.9800
            18  C5x C    13.7900  -16.3800
            19  C1x C    28.2800  -12.1800
            20  C1x C    29.4700  -14.2800
            21  C8y C    12.6000  -17.0800
            22  O5x O    13.7900  -14.9800
            23  C1x C    29.4700  -12.8800
            24  C8y C    12.6000  -18.4100
            25  C8x C    11.4100  -16.3800
            26  C8x C    11.4100  -19.1100
            27  C8y C    10.1500  -17.0800
            28  C8x C    10.1500  -18.4100
            29  C5x C    15.0500  -18.4800
            30  C1z C    13.7900  -19.1100
            31  O5x O    16.2400  -19.1800
            32  C1a C    14.7000  -20.2300
            33  C1a C    12.8800  -20.1600
            34  O2a O     8.9600  -16.3800
            35  C1a C     7.7700  -17.0800
            36  O3c O    23.2499  -13.2901
            37  O3c O    21.2701  -13.2901
BOND        40
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   21  24 1
            24   21  25 2
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28    6   8 1
            29   20  23 1
            30   27  28 2
            31   15  29 1
            32   24  30 1
            33   30  29 1
            34   29  31 2
            35   30  32 1
            36   30  33 1
            37   27  34 1
            38   34  35 1
            39    4  36 2
            40    4  37 2
///
ENTRY       D02431                      Drug
NAME        Gliflumide (USAN)
FORMULA     C25H29FN4O4S
EXACT_MASS  500.1894
MOL_WEIGHT  500.5856
EFFICACY    Antidiabetic, Hypoglycemic
DBLINKS     CAS: 35253-24-8
            PubChem: 7849489
            LigandBox: D02431
ATOM        35
            1   C8y C    11.3400  -16.8700
            2   C8y C    11.3400  -18.2700
            3   C8x C    10.1500  -16.1700
            4   C1c C    12.5300  -16.1700
            5   C8x C    10.1500  -18.9700
            6   O2a O    12.5300  -18.9700
            7   C8y C     8.9600  -16.8700
            8   N1b N    13.7900  -16.8700
            9   C1a C    12.5300  -14.7700
            10  C8x C     8.9600  -18.2700
            11  C1a C    12.5300  -20.3700
            12  X   F     7.7700  -16.1700
            13  C5a C    14.9800  -16.1700
            14  C1b C    16.1700  -16.8700
            15  C8y C    17.4300  -16.1700
            16  C8x C    17.4300  -14.7700
            17  C8x C    18.5500  -16.8700
            18  C8x C    18.6200  -14.0700
            19  C8x C    19.8100  -16.1700
            20  C8y C    19.8100  -14.7700
            21  S4a S    21.0000  -14.0700
            22  N1b N    22.1900  -14.7700
            23  C8y C    23.4500  -14.0700
            24  N5x N    24.6400  -14.7700
            25  N5x N    23.4500  -12.6700
            26  C8x C    25.8300  -14.0700
            27  O5a O    14.9800  -14.7700
            28  C8x C    24.6400  -11.9700
            29  C8y C    25.8300  -12.6700
            30  C1b C    27.0200  -11.9700
            31  C1c C    28.2800  -12.6700
            32  C1a C    29.4700  -11.9700
            33  C1a C    28.2800  -14.0700
            34  O3c O    20.3000  -12.8576
            35  O3c O    21.7000  -12.8576
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 2
            26    7  10 2
            27   19  20 1
            28   13  27 2
            29   25  28 1
            30   28  29 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1
            36   21  34 2
            37   21  35 2
///
ENTRY       D02432                      Drug
NAME        Glicetanile sodium (USAN);
            Glydanile
FORMULA     C23H24ClN4O4S. Na
EXACT_MASS  510.1104
MOL_WEIGHT  510.9688
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     sulfonamide derivative
DBLINKS     CAS: 24428-71-5
            PubChem: 7849490
            LigandBox: D02432
ATOM        34
            1   N1b N    13.2300  -18.6200
            2   C5a C    14.4200  -17.9200
            3   C1b C    15.6800  -18.6200
            4   C8y C    16.8700  -17.9200
            5   C8x C    16.8700  -16.5200
            6   C8x C    18.0600  -18.6200
            7   C8x C    18.0600  -15.8200
            8   C8x C    19.2500  -17.9200
            9   C8y C    19.2500  -16.5200
            10  S4a S    20.4400  -15.8200
            11  N1b N    21.7000  -16.5200 #-
            12  C8y C    22.8900  -15.8200
            13  N5x N    24.0800  -16.5200
            14  N5x N    22.8900  -14.4200
            15  C8x C    25.2700  -15.8200
            16  O5a O    14.4200  -16.5200
            17  C8x C    24.0800  -13.7900
            18  C8y C    25.2700  -14.4200
            19  C1b C    26.5300  -13.7200
            20  C1c C    27.7200  -14.4200
            21  C1a C    28.9100  -13.7200
            22  C1a C    27.7200  -15.8200
            23  C8y C    12.0400  -17.9200
            24  C8y C    12.0400  -16.5200
            25  C8x C    10.7800  -15.8200
            26  C8x C     9.5900  -16.5200
            27  C8y C     9.5900  -17.9200
            28  C8x C    10.7800  -18.6200
            29  O2a O    13.2300  -15.8200
            30  C1a C    13.2300  -14.4200
            31  X   Cl    8.4000  -18.6200
            32  O3c O    20.8023  -14.4677
            33  O3c O    19.7400  -14.6076
            34  Z   Na   22.7500  -18.4800 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15    8   9 1
            16    2  16 2
            17   14  17 1
            18   17  18 2
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24    1  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   24  29 1
            32   29  30 1
            33   27  31 1
            34   10  32 2
            35   10  33 2
///
ENTRY       D02433                      Drug
NAME        Optochin hydrochloride;
            Ethylhydrocupreine hydrochloride
FORMULA     C21H28N2O2. HCl
EXACT_MASS  376.1918
MOL_WEIGHT  376.9202
EFFICACY    Antibacterial
DBLINKS     CAS: 3413-58-9
            PubChem: 7849491
            LigandBox: D02433
            NIKKAJI: J220.162C
ATOM        26
            1   X   Cl   39.5757  -19.0940
            2   C8y C    28.2907  -20.1712
            3   C8x C    28.2907  -21.5723
            4   C8x C    29.5517  -22.2729
            5   C8x C    29.5517  -19.4706
            6   C8y C    30.7660  -20.1712
            7   C8y C    30.7660  -21.5723
            8   N5x N    31.9337  -22.2729
            9   C8x C    33.1947  -21.5723
            10  C8x C    33.1947  -20.1712
            11  C8y C    31.9804  -19.4706
            12  C1c C    31.9804  -18.0694
            13  C1y C    33.1947  -17.3689
            14  N1y N    34.6426  -16.5282
            15  C1x C    34.6426  -15.2671
            16  C1x C    36.1372  -17.3221
            17  C1y C    33.8953  -15.5006
            18  C1y C    33.8953  -14.5198
            19  C1x C    35.4366  -16.2012
            20  C1b C    33.3816  -13.2121
            21  C1x C    32.4942  -16.3413
            22  O1a O    30.7660  -17.3689
            23  C1a C    34.2223  -12.1379
            24  O2a O    27.0773  -19.4706
            25  C1b C    25.8638  -20.1712
            26  C1a C    24.6504  -19.4706
BOND        28
            1    11  12 1
            2     2   3 2
            3    13  14 1
            4    12  13 1
            5     3   4 1
            6     4   7 2
            7     6   5 2
            8     5   2 1
            9     6   7 1
            10    7   8 1
            11   14  15 1
            12   14  16 1
            13   21  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 1 #Up
            17   17  18 1
            18   17  19 1
            19   13  21 1
            20    8   9 2
            21    9  10 1
            22   12  22 1 #Up
            23   10  11 2
            24   11   6 1
            25   20  23 1
            26    2  24 1
            27   24  25 1
            28   25  26 1
///
ENTRY       D02434                      Drug
NAME        Sulfapyridine (USP/INN);
            Sulfapyridine (TN)
FORMULA     C11H11N3O2S
EXACT_MASS  249.0572
MOL_WEIGHT  249.2889
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: J01EB04
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 144-83-2
            PubChem: 7849492
            ChEBI: 132842
            PDB-CCD: SFY
            LigandBox: D02434
            NIKKAJI: J5.831I
ATOM        17
            1   C8x C    17.5599  -17.6819
            2   C8y C    17.5599  -19.0813
            3   C8x C    18.7727  -19.7810
            4   C8x C    19.9856  -19.0813
            5   C8y C    19.9856  -17.6819
            6   C8x C    18.7727  -16.9822
            7   S4a S    21.1984  -16.9822
            8   N1b N    22.4112  -17.6819
            9   O3c O    22.4112  -16.2825
            10  O3c O    19.9856  -16.2825
            11  C8y C    23.6240  -16.9822
            12  C8x C    24.8368  -17.6819
            13  C8x C    26.0496  -16.9822
            14  C8x C    26.0496  -15.5828
            15  C8x C    24.8368  -14.8831
            16  N5x N    23.6240  -15.5828
            17  N1a N    16.3471  -19.7810
BOND        18
            1     3   4 2
            2     7  10 2
            3     4   5 1
            4     8  11 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     1   2 2
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  11 1
            15    7   8 1
            16    2   3 1
            17    7   9 2
            18    2  17 1
///
ENTRY       D02435                      Drug
NAME        Sulfamerazine (INN)
FORMULA     C11H12N4O2S
EXACT_MASS  264.0681
MOL_WEIGHT  264.3036
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: D06BA06 J01ED07
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 127-79-7
            PubChem: 7849493
            ChEBI: 102130
            LigandBox: D02435
            NIKKAJI: J5.402J
ATOM        18
            1   C8y C    24.3854  -17.0962
            2   S4a S    25.6033  -16.3936
            3   C8x C    24.3854  -18.5014
            4   C8x C    23.2144  -16.3936
            5   N1b N    26.8212  -17.0962
            6   O3c O    26.5869  -15.4099
            7   O3c O    24.6196  -15.4099
            8   C8x C    23.2144  -19.2041
            9   C8x C    21.9965  -17.0962
            10  C8y C    28.0391  -16.3936
            11  C8y C    21.9965  -18.5014
            12  N5x N    28.0391  -14.9883
            13  N5x N    29.2569  -17.0962
            14  N1a N    20.7787  -19.2041
            15  C8x C    29.2569  -14.2857
            16  C8y C    30.4748  -16.3936
            17  C8x C    30.4748  -14.9883
            18  C1a C    31.6917  -17.0964
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
            19   16  18 1
///
ENTRY       D02436                      Drug
NAME        Sulfamethazine (USP);
            Sulfadimidine (INN);
            Sulfamezathine (TN)
FORMULA     C12H14N4O2S
EXACT_MASS  278.0837
MOL_WEIGHT  278.3302
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C19530
            ATC code: J01EB03
            Chemical structure group: DG00597
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 57-68-1
            PubChem: 7849494
            ChEBI: 102265
            LigandBox: D02436
            NIKKAJI: J106.516E
ATOM        19
            1   C8y C    24.3520  -17.7632
            2   S4a S    25.5660  -17.0628
            3   C8x C    24.3520  -19.1641
            4   C8x C    23.1846  -17.0628
            5   N1b N    26.7801  -17.7632
            6   O3c O    26.5466  -16.0822
            7   O3c O    24.5854  -16.0822
            8   C8x C    23.1846  -19.8645
            9   C8x C    21.9705  -17.7632
            10  C8y C    27.9942  -17.0628
            11  C8y C    21.9705  -19.1641
            12  N5x N    27.9942  -15.6619
            13  N5x N    29.2083  -17.7632
            14  N1a N    20.7564  -19.8645
            15  C8y C    29.2083  -14.9615
            16  C8y C    30.4691  -17.0628
            17  C8x C    30.4691  -15.6619
            18  C1a C    31.6831  -17.7632
            19  C1a C    29.1970  -13.5606
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
            19   16  18 1
            20   15  19 1
///
ENTRY       D02437                      Drug
NAME        Sulfaguanidine (INN)
FORMULA     C7H10N4O2S
EXACT_MASS  214.0524
MOL_WEIGHT  214.2449
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: A07AB03
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 57-67-0
            PubChem: 7849495
            LigandBox: D02437
            NIKKAJI: J2.328K
ATOM        14
            1   C8y C    25.6570  -16.7657
            2   S4a S    26.8767  -16.0620
            3   C8x C    25.6570  -18.1731
            4   C8x C    24.4842  -16.0620
            5   N2b N    28.0963  -16.7657
            6   O3c O    27.8618  -15.0769
            7   O3c O    25.8915  -15.0769
            8   C8x C    24.4842  -18.8767
            9   C8x C    23.2645  -16.7657
            10  C2c C    29.3161  -16.0620
            11  C8y C    23.2645  -18.1731
            12  N1a N    29.3161  -14.6547
            13  N1a N    22.0447  -18.8767
            14  N1a N    30.5348  -16.7659
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    8  11 2
            11   10  12 1
            12   11  13 1
            13    9  11 1
            14   10  14 1
///
ENTRY       D02438                      Drug
NAME        Xyloylsulfamine
FORMULA     C15H16N2O3S
EXACT_MASS  304.0882
MOL_WEIGHT  304.3641
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
EFFICACY    Antibacterial
COMMENT     Sulfonamide
INTERACTION  
DBLINKS     CAS: 120-34-3
            PubChem: 7849496
            LigandBox: D02438
            NIKKAJI: J5.323F
ATOM        21
            1   C8y C    16.1353  -12.8289
            2   S4a S    17.3481  -12.1292
            3   C8x C    16.1353  -14.2282
            4   C8x C    14.9691  -12.1292
            5   N1b N    18.5608  -12.8289
            6   O3c O    18.3276  -11.1496
            7   O3c O    16.3685  -11.1496
            8   C8x C    14.9691  -14.9746
            9   C8x C    13.7563  -12.8289
            10  C5a C    19.7737  -12.1292
            11  C8y C    13.7563  -14.2282
            12  O5a O    19.7737  -10.7298
            13  N1a N    12.4969  -14.9746
            14  C8y C    20.9865  -12.8289
            15  C8x C    20.9869  -14.2282
            16  C8x C    22.1990  -14.9275
            17  C8y C    23.4107  -14.2275
            18  C8y C    23.4103  -12.8282
            19  C8x C    22.1981  -12.1288
            20  C1a C    24.6242  -14.9275
            21  C1a C    24.6230  -12.1275
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   11  13 1
            13    9  11 1
            14   10  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   18  21 1
///
ENTRY       D02439                      Drug
NAME        Sulfamethoxypyridazine (INN);
            Lederkyn (TN)
FORMULA     C11H12N4O3S
EXACT_MASS  280.063
MOL_WEIGHT  280.303
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED05
            Chemical structure group: DG00601
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 80-35-3
            PubChem: 7849497
            ChEBI: 102516
            LigandBox: D02439
            NIKKAJI: J9.115D
ATOM        19
            1   C8y C    23.8623  -17.0620
            2   S4a S    25.0724  -16.3639
            3   C8x C    23.8623  -18.4583
            4   C8x C    22.6987  -16.3639
            5   N1b N    26.2825  -17.0620
            6   O3c O    26.0498  -15.3865
            7   O3c O    24.0950  -15.3865
            8   C8x C    22.6987  -19.2030
            9   C8x C    21.4886  -17.0620
            10  C8y C    27.4927  -16.3639
            11  C8y C    21.4886  -18.4583
            12  N1a N    20.2320  -19.2030
            13  C8x C    28.7016  -17.0624
            14  C8x C    29.9110  -16.3647
            15  C8y C    29.9115  -14.9684
            16  N5x N    28.6326  -14.2699
            17  N5x N    27.4932  -14.9676
            18  O2a O    31.1222  -14.2699
            19  C1a C    32.3315  -14.9686
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12    9  11 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
            20   18  19 1
///
ENTRY       D02440                      Drug
NAME        Phthalylsulfathiazole (INN)
FORMULA     C17H13N3O5S2
EXACT_MASS  403.0297
MOL_WEIGHT  403.4322
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C07659
            ATC code: A07AB02
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
            Active form of prodrug: Sulfathiazole [DR:D01047]
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 85-73-4
            PubChem: 7849498
            ChEBI: 9336
            LigandBox: D02440
            NIKKAJI: J4.923I
ATOM        27
            1   C8y C    13.8858  -17.1670
            2   C8y C    12.6246  -16.4663
            3   C5a C    15.0770  -16.4663
            4   C8x C    13.8858  -18.5683
            5   C8x C    11.4335  -17.1670
            6   C6a C    12.6246  -15.0650
            7   N1b N    16.2681  -17.1670
            8   O5a O    15.0770  -15.0650
            9   C8x C    12.6246  -19.2690
            10  C8x C    11.4335  -18.5683
            11  O6a O    13.8858  -14.3643
            12  C8y C    17.5293  -16.4663
            13  C8x C    17.5293  -15.0650
            14  C8x C    18.7204  -17.1670
            15  C8x C    18.7204  -14.4344
            16  C8x C    19.9115  -16.5364
            17  C8y C    19.9115  -15.1351
            18  S4a S    21.1727  -14.4344
            19  N1b N    22.3638  -15.1351
            20  O3c O    20.1217  -13.4535
            21  O3c O    22.3638  -13.7337
            22  C8y C    23.5550  -14.4344
            23  O6a O    11.4169  -14.3543
            24  S2x S    24.6854  -15.2625
            25  C8x C    25.8223  -14.4431
            26  C8x C    25.3945  -13.1088
            27  N5x N    23.9932  -13.1033
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21   19  22 1
            22    9  10 1
            23   16  17 1
            24    6  23 1
            25   22  24 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 2
///
ENTRY       D02441                      Drug
NAME        Ethoxzolamide;
            Cardrase (TN)
FORMULA     C9H10N2O3S2
EXACT_MASS  258.0133
MOL_WEIGHT  258.3173
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
EFFICACY    Antiglaucoma, Diuretic, Carbonic anhydrase inhibitor
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 452-35-7
            PubChem: 7849499
            ChEBI: 101096
            PDB-CCD: EZL
            LigandBox: D02441
            NIKKAJI: J5.754A
ATOM        16
            1   C8y C    18.1025  -15.5397
            2   C8y C    18.1025  -16.9334
            3   C8x C    19.2871  -17.6302
            4   C8x C    20.5414  -16.9334
            5   C8y C    20.5414  -15.5397
            6   C8x C    19.2871  -14.8429
            7   S2x S    16.7785  -15.1216
            8   C8y C    15.9423  -16.2365
            9   N5x N    16.7785  -17.3515
            10  S4a S    14.5486  -16.2365
            11  O3c O    14.5486  -14.8429
            12  N1a N    14.5486  -17.6302
            13  O3c O    13.1550  -16.2365
            14  O2a O    21.7260  -14.7732
            15  C1b C    22.9106  -15.4700
            16  C1a C    24.1649  -14.7035
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 1
            14   10  13 2
            15    5  14 1
            16   14  15 1
            17   15  16 1
///
ENTRY       D02442                      Drug
NAME        Cyclamic acid (USAN);
            Hexamic acid (TN)
FORMULA     C6H13NO3S
EXACT_MASS  179.0616
MOL_WEIGHT  179.2373
REMARK      Same as: C02824
            Chemical structure group: DG02871
EFFICACY    Sweetener (non-nutritive)
DBLINKS     CAS: 100-88-9
            PubChem: 7849500
            ChEBI: 15964
            LigandBox: D02442
            NIKKAJI: J4.986G
ATOM        11
            1   C1y C    17.5749  -15.3068
            2   N1b N    17.5749  -14.0059
            3   C1x C    16.4598  -15.9109
            4   C1x C    18.7365  -15.9109
            5   S4a S    19.1546  -13.0301
            6   C1x C    16.4598  -17.2583
            7   C1x C    18.7365  -17.2583
            8   O1d O    19.6658  -14.2847
            9   O1d O    20.4557  -12.3795
            10  O1d O    18.5042  -11.6362
            11  C1x C    17.5749  -17.9089
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     5  10 2
            10    6  11 1
            11    7  11 1
///
ENTRY       D02443                      Drug
NAME        Sodium cyclamate (INN)
FORMULA     C6H12NO3S. Na
EXACT_MASS  201.0436
MOL_WEIGHT  201.2191
REMARK      Same as: C19378
            Chemical structure group: DG02871
EFFICACY    Sweetener (non-nutritive)
DBLINKS     CAS: 139-05-9
            PubChem: 7849501
            ChEBI: 82431
            LigandBox: D02443
            NIKKAJI: J813C
ATOM        12
            1   C1y C    25.5335  -18.7179
            2   N1b N    25.5335  -17.4051
            3   C1x C    24.4082  -19.3275
            4   C1x C    26.6589  -19.3275
            5   S4a S    27.0809  -16.4204
            6   C1x C    24.4082  -20.6873
            7   C1x C    26.6589  -20.6873
            8   O1d O    27.5968  -17.6864 #-
            9   O1d O    28.3938  -15.7639
            10  O1d O    26.4714  -15.0137
            11  C1x C    25.5335  -21.3438
            12  Z   Na   29.4968  -17.6811 #+
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     5  10 2
            10    6  11 1
            11    7  11 1
///
ENTRY       D02444                      Drug
NAME        Calcium cyclamate
FORMULA     (C6H12NO3S)2. Ca
EXACT_MASS  396.0702
MOL_WEIGHT  396.5368
REMARK      Chemical structure group: DG02871
EFFICACY    Sweetener (non-nutritive)
DBLINKS     CAS: 139-06-0
            PubChem: 7849502
            LigandBox: D02444
            NIKKAJI: J55.433B
ATOM        23
            1   C1y C    20.4206  -15.4746
            2   N1b N    20.4206  -14.1618
            3   C1x C    19.2952  -16.0843
            4   C1x C    21.5459  -16.0843
            5   S4a S    21.9679  -13.1771
            6   C1x C    19.2952  -17.4440
            7   C1x C    21.5459  -17.4440
            8   O1d O    22.4837  -14.4431
            9   O1d O    23.2809  -12.5206 #-
            10  O1d O    21.3583  -11.7704
            11  C1x C    20.4206  -18.1006
            12  Z   Ca   26.0657  -15.0148 #2+
            13  C1y C    20.4206  -15.4746
            14  N1b N    20.4206  -14.1618
            15  S4a S    21.9679  -13.1771
            16  O1d O    22.4837  -14.4431
            17  O1d O    23.2809  -12.5206 #-
            18  O1d O    21.3583  -11.7704
            19  C1x C    19.2952  -16.0843
            20  C1x C    19.2952  -17.4440
            21  C1x C    20.4206  -18.1006
            22  C1x C    21.5459  -17.4440
            23  C1x C    21.5459  -16.0843
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  11 1
            12   13  14 1
            13   13  19 1
            14   13  23 1
            15   14  15 1
            16   19  20 1
            17   23  22 1
            18   15  16 2
            19   15  17 1
            20   15  18 2
            21   20  21 1
            22   22  21 1
BRACKET     1    18.6900  -18.4800   18.6900  -11.1300
            1    24.0100  -11.1300   24.0100  -18.4800
            1  2
  ORIGINAL  1    1   2   5   8   9  10   3   6  11   7   4
  REPEAT    1   13  14  15  16  17  18  19  20  21  22  23
///
ENTRY       D02445                      Drug
NAME        Tosylchloramide sodium (INN);
            Chloramine T
FORMULA     C7H7ClNO2S. Na
EXACT_MASS  226.9784
MOL_WEIGHT  227.6437
REMARK      ATC code: D08AX04
EFFICACY    Disinfectant
DBLINKS     CAS: 127-65-1
            PubChem: 7849503
            ChEBI: 53767
            LigandBox: D02445
            NIKKAJI: J3.263H
ATOM        13
            1   C8x C    18.7307  -17.2644
            2   C8y C    18.7307  -18.6641
            3   C8x C    19.9428  -19.3639
            4   C8x C    21.1549  -18.6641
            5   C8y C    21.1549  -17.2644
            6   C8x C    19.9428  -16.5646
            7   C1a C    17.5185  -19.3639
            8   S4a S    22.3684  -16.5638
            9   N1b N    23.5819  -17.2644 #-
            10  X   Cl   24.7947  -16.5642
            11  O3c O    21.6700  -15.3515
            12  O3c O    23.0696  -15.3515
            13  Z   Na   24.9358  -18.3374 #+
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    8  12 2
///
ENTRY       D02446                      Drug
NAME        Halazone (USP/INN)
FORMULA     C7H5Cl2NO4S
EXACT_MASS  268.9316
MOL_WEIGHT  270.0899
EFFICACY    Disinfectant
DBLINKS     CAS: 80-13-7
            PubChem: 7849504
            LigandBox: D02446
            NIKKAJI: J4.442C
ATOM        15
            1   C8x C    19.4426  -16.5986
            2   C8y C    19.4426  -17.9962
            3   C8x C    20.6531  -18.6950
            4   C8x C    21.8634  -17.9962
            5   C8y C    21.8634  -16.5986
            6   C8x C    20.6531  -15.8998
            7   S4a S    23.0547  -15.8649
            8   N1c N    24.2849  -16.5281
            9   X   Cl   25.4744  -15.7944
            10  O3c O    22.3311  -14.6419
            11  O3c O    23.8685  -14.6886
            12  X   Cl   24.2878  -17.9031
            13  C6a C    18.2323  -18.6950
            14  O6a O    17.0213  -17.9958
            15  O6a O    18.2323  -20.0926
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    7  11 2
            12    8  12 1
            13    2  13 1
            14   13  14 2
            15   13  15 1
///
ENTRY       D02447                      Drug
NAME        Succinylsulfathiazole;
            Succinylsulfathiazole monohydrate;
            Sulfasuxidine (TN)
FORMULA     C13H13N3O5S2. H2O
EXACT_MASS  373.0402
MOL_WEIGHT  373.4047
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: A07AB04
            Chemical structure group: DG00088
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
            Active form of prodrug: Sulfathiazole [DR:D01047]
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 6101-17-3
            PubChem: 7849505
            LigandBox: D02447
ATOM        24
            1   C1b C    13.0356  -17.4752
            2   C5a C    14.2420  -16.7670
            3   N1b N    15.4484  -17.5274
            4   O5a O    14.2304  -15.3752
            5   C8y C    16.7130  -16.8482
            6   C8x C    16.7539  -15.4562
            7   C8x C    17.8674  -17.5563
            8   C8x C    17.8965  -14.7724
            9   C8x C    19.0727  -16.8715
            10  C8y C    19.0200  -15.4853
            11  S4a S    20.3024  -14.8073
            12  N1b N    21.4973  -15.5084
            13  O3c O    19.3056  -13.8036
            14  O3c O    21.4973  -14.0933
            15  C1b C    11.8242  -16.7813
            16  C6a C    10.6201  -17.4879
            17  O6a O     9.4084  -16.8015
            18  O6a O    10.6270  -18.8886
            19  C8y C    22.7298  -14.8087
            20  S2x S    23.8736  -15.6317
            21  C8x C    25.0136  -14.7974
            22  C8x C    24.5723  -13.4554
            23  N5x N    23.1596  -13.4603
            24  O0  O    27.9386  -16.0688
BOND        24
            1     3   5 1
            2     5   6 2
            3     5   7 1
            4     6   8 1
            5     7   9 2
            6     8  10 2
            7    10  11 1
            8    11  12 1
            9    11  13 2
            10   11  14 2
            11    9  10 1
            12    1  15 1
            13    1   2 1
            14   15  16 1
            15    2   3 1
            16    2   4 2
            17   16  17 1
            18   16  18 2
            19   12  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   19  23 2
///
ENTRY       D02448            Mixture   Drug
NAME        Pyrimethamine and sulfadoxine;
            Fansidar (TN)
FORMULA     C12H14N4O4S. C12H13ClN4
EXACT_MASS  558.1564
MOL_WEIGHT  559.0404
COMPONENT   Pyrimethamine [DR:D00488], Sulfadoxine [DR:D00580]
REMARK      ATC code: P01BD51
EFFICACY    Antimalarial
INTERACTION  
DBLINKS     CAS: 37338-39-9
            PubChem: 17396656
            LigandBox: D02448
            NIKKAJI: J381.521H
ATOM        38
            1   C8y C    26.5793  -16.8345
            2   C8y C    25.3620  -17.5370
            3   C8y C    27.8437  -17.5370
            4   C8y C    26.5795  -15.3828
            5   C8x C    25.3617  -18.9419
            6   C8x C    24.0976  -16.8345
            7   N5x N    29.1082  -16.8345
            8   C1b C    27.8437  -18.9886
            9   N5x N    27.8437  -14.6335
            10  N1a N    25.6428  -14.8208
            11  C8x C    24.1442  -19.7379
            12  C8x C    22.8800  -17.5370
            13  C8y C    29.1082  -15.3359
            14  C1a C    26.6262  -19.7379
            15  C8y C    22.8798  -18.9886
            16  N1a N    30.0448  -14.7272
            17  X   Cl   21.7559  -19.6911
            18  C8y C    38.7665  -16.6977
            19  C8y C    39.9787  -17.3504
            20  N1b N    37.5543  -17.3970
            21  N5x N    38.7665  -15.2990
            22  C8y C    41.1909  -16.6510
            23  O2a O    39.9787  -18.7491
            24  S4a S    36.3421  -16.6977
            25  C8x C    39.9321  -14.5530
            26  N5x N    41.1909  -15.2523
            27  O2a O    42.4031  -17.3504
            28  C1a C    38.7665  -19.4484
            29  C8y C    35.1298  -17.3970
            30  O3c O    35.1298  -15.9983
            31  O3c O    37.5543  -15.9983
            32  C1a C    42.4031  -18.7491
            33  C8x C    35.1298  -18.7957
            34  C8x C    33.9177  -16.6977
            35  C8x C    33.9177  -19.4951
            36  C8x C    32.7055  -17.3970
            37  C8y C    32.7055  -18.7957
            38  N1a N    31.4932  -19.4951
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17    9  13 1
            18   12  15 1
            19   18  19 2
            20   18  20 1
            21   18  21 1
            22   19  22 1
            23   19  23 1
            24   20  24 1
            25   21  25 2
            26   22  26 2
            27   22  27 1
            28   23  28 1
            29   24  29 1
            30   24  30 2
            31   24  31 2
            32   27  32 1
            33   29  33 2
            34   29  34 1
            35   33  35 1
            36   34  36 2
            37   35  37 2
            38   37  38 1
            39   25  26 1
            40   36  37 1
///
ENTRY       D02449                      Drug
NAME        Sulfaethidole (INN);
            Sul-Spansion (TN)
FORMULA     C10H12N4O2S2
EXACT_MASS  284.0402
MOL_WEIGHT  284.3579
EFFICACY    Antibacterial
DBLINKS     CAS: 94-19-9
            PubChem: 7849506
            LigandBox: D02449
            NIKKAJI: J182.099K
ATOM        18
            1   C8y C    29.8999  -17.2323
            2   S4a S    31.1092  -16.5346
            3   C8x C    29.8999  -18.6276
            4   C8x C    28.6907  -16.5346
            5   N1b N    32.3185  -17.2323
            6   O3c O    30.1325  -15.5114
            7   O3c O    32.0860  -15.5114
            8   C8x C    28.6907  -19.3252
            9   C8x C    27.4814  -17.2323
            10  C8y C    33.5277  -16.5346
            11  C8y C    27.4814  -18.6276
            12  S2x S    34.6646  -17.3427
            13  N5x N    33.9355  -15.1715
            14  N1a N    26.2721  -19.3252
            15  C8y C    35.7708  -16.5129
            16  N5x N    35.3377  -15.1639
            17  C1b C    37.1064  -16.9393
            18  C1a C    38.3074  -16.2314
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16    9  11 2
            17   15  16 2
            18   15  17 1
            19   17  18 1
///
ENTRY       D02450                      Drug
NAME        Sulfametomidine (JAN);
            Sulfametomidine monohydrate
FORMULA     C12H14N4O3S. H2O
EXACT_MASS  312.0892
MOL_WEIGHT  312.3448
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED03
EFFICACY    Antibacterial
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     PubChem: 7849507
            ChEBI: 32163
            LigandBox: D02450
ATOM        21
            1   C8y C    18.2000  -16.5200
            2   N1b N    17.0100  -17.2200
            3   S4a S    15.8200  -16.5200
            4   C8y C    14.5600  -17.2200
            5   O3c O    14.8400  -15.5400
            6   O3c O    16.8000  -15.4700
            7   N5x N    18.2000  -15.1200
            8   C8y C    19.4600  -14.4200
            9   N5x N    20.6500  -15.1200
            10  C8y C    20.6500  -16.5200
            11  C8x C    19.4600  -17.2200
            12  C8x C    14.5600  -18.6200
            13  C8x C    13.4400  -19.3200
            14  C8y C    12.1800  -18.6200
            15  C8x C    12.1800  -17.2200
            16  C8x C    13.3700  -16.5200
            17  N1a N    10.9900  -19.3200
            18  O2a O    21.8400  -17.1500
            19  C1a C    19.4600  -13.0200
            20  C1a C    23.1000  -16.4500
            21  O0  O    26.8100  -16.5200
BOND        21
            1     9  10 1
            2    10  11 2
            3    11   1 1
            4     3   6 2
            5     1   2 1
            6     3   4 1
            7     3   5 2
            8     4  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16   4 1
            14    2   3 1
            15   14  17 1
            16    1   7 2
            17   10  18 1
            18    7   8 1
            19    8  19 1
            20    8   9 2
            21   18  20 1
///
ENTRY       D02451                      Drug
NAME        Fadrozole hydrochloride (USAN)
FORMULA     C14H13N3. HCl
EXACT_MASS  259.0876
MOL_WEIGHT  259.7341
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Chemical structure group: DG01292
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 102676-31-3
            PubChem: 7849508
            ChEBI: 31589
            LigandBox: D02451
            NIKKAJI: J367.752D
ATOM        18
            1   C8y C    16.8400  -13.3714
            2   C8x C    16.1410  -12.1599
            3   C8x C    14.7430  -12.1599
            4   C8y C    14.0440  -13.3714
            5   C8x C    14.7430  -14.5831
            6   C8x C    16.1410  -14.5831
            7   N4y N    18.9370  -12.1599
            8   C1y C    18.2380  -13.3714
            9   C1x C    18.9370  -14.5831
            10  C1x C    20.3350  -14.5831
            11  C1x C    21.0340  -13.3714
            12  C8y C    20.3350  -12.1599
            13  C8x C    20.8010  -10.8085
            14  N5x N    19.6360  -10.0163
            15  C8x C    18.5176  -10.8085
            16  C3b C    12.6461  -13.3714
            17  N3a N    11.2481  -13.3714
            18  X   Cl   22.7582  -13.0918
BOND        19
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6   1 2
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   7 1
            15    8   1 1
            16    4  16 1
            17    1   2 1
            18   16  17 3
            19    2   3 2
///
ENTRY       D02452                      Drug
NAME        Benexate hydrochloride betadex (JAN);
            Ulgut (TN)
FORMULA     C42H70O35. C23H27N3O4. HCl
EXACT_MASS  1579.5466
MOL_WEIGHT  1580.9233
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Chemical structure group: DG01877
            Product (DG01877): D02452<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 91574-91-3
            PubChem: 7849509
            LigandBox: D02452
            NIKKAJI: J1.423.936G
ATOM        108
            1   C1y C    43.1232  -19.6849
            2   C1y C    41.8173  -19.6849
            3   C1y C    43.7295  -20.8510
            4   O2x O    41.0710  -20.8043
            5   C1b C    41.1177  -18.5190
            6   C1y C    43.0766  -22.0171
            7   O1a O    45.1288  -20.8510
            8   C1y C    41.7706  -22.0171
            9   O1a O    39.5785  -18.5190
            10  O1a O    43.7762  -23.1830
            11  O2a O    41.1642  -23.3696
            12  C1y C    37.5729  -23.3229
            13  O2a O    43.7762  -18.4256
            14  C1y C    41.7239  -15.0209
            15  O1a O    45.1288  -16.0936
            16  C1y C    43.6829  -16.0936
            17  C1y C    43.0299  -17.2597
            18  C1y C    43.0299  -15.0209
            19  O2x O    41.7239  -17.2597
            20  O1a O    43.7295  -13.8082
            21  C1y C    41.0710  -16.1403
            22  C1b C    39.7650  -16.1403
            23  O1a O    39.1121  -17.3063
            24  O2a O    41.0243  -13.8548
            25  C1y C    37.4797  -11.8027
            26  C1y C    37.4797  -13.1086
            27  C1y C    38.6456  -11.1963
            28  O2x O    38.5990  -13.8082
            29  C1b C    36.2669  -13.8082
            30  C1y C    39.7650  -11.8493
            31  O1a O    38.7390   -9.7971
            32  C1y C    39.7650  -13.1086
            33  O1a O    36.2669  -15.3008
            34  O1a O    40.9777  -11.1496
            35  O2a O    36.3136  -11.1031
            36  O2a O    31.5095  -13.9481
            37  C1y C    32.8155  -13.0620
            38  C1y C    33.8417  -13.7616
            39  C1y C    32.8155  -11.7560
            40  O2x O    35.0543  -13.1552
            41  C1b C    33.8417  -15.1608
            42  C1y C    33.9816  -11.1496
            43  O1a O    31.6495  -10.9165
            44  C1y C    35.0543  -11.8027
            45  O1a O    34.7744  -16.0469
            46  O1a O    33.9816   -9.7504
            47  O2a O    28.9910  -18.8454
            48  C1y C    29.6441  -17.5395
            49  C1y C    30.9498  -17.5395
            50  C1y C    28.9910  -16.3735
            51  O2x O    31.6495  -16.3735
            52  C1b C    31.6961  -18.6589
            53  C1y C    29.6441  -15.2541
            54  O1a O    27.5918  -16.3735
            55  C1y C    30.9033  -15.2541
            56  O1a O    28.8511  -14.0880
            57  C1y C    36.9200  -24.5357
            58  C1y C    36.8733  -22.3435
            59  O2x O    35.7072  -24.5357
            60  C1b C    37.6662  -25.4685
            61  C1y C    35.6140  -22.3435
            62  O1a O    37.4330  -21.0842
            63  C1y C    35.0076  -23.4163
            64  O1a O    36.9665  -26.7278
            65  O1a O    34.9610  -21.1775
            66  O2a O    31.6495  -23.4163
            67  C1y C    30.9965  -22.1570
            68  O1a O    27.6385  -21.0842
            69  C1y C    29.0377  -21.0842
            70  C1y C    29.6906  -19.9648
            71  C1y C    29.6906  -22.1570
            72  O2x O    30.9965  -19.9648
            73  O1a O    28.9910  -23.3696
            74  C1y C    31.6495  -21.0842
            75  C1b C    32.9554  -21.0842
            76  O1a O    33.6551  -19.9182
            77  O1a O    33.1420  -18.6589
            78  C8y C    18.2411  -15.1608
            79  C8y C    18.2411  -16.5601
            80  C8x C    17.0283  -17.2597
            81  C8x C    15.8157  -16.5601
            82  C8x C    15.8157  -15.1608
            83  C8x C    17.0283  -14.4612
            84  C8x C    25.5171  -15.1608
            85  C8x C    25.5171  -16.5601
            86  C8x C    24.3043  -17.2597
            87  C8x C    23.0917  -16.5601
            88  C8y C    23.0917  -15.1608
            89  C8x C    24.3043  -14.4612
            90  C1b C    21.8791  -14.4612
            91  O7a O    20.6663  -15.1608
            92  C7a C    19.4537  -14.4612
            93  O6a O    19.4537  -13.0620
            94  O7a O    19.5004  -17.2130
            95  C7a C    19.5004  -18.6589
            96  O6a O    20.7130  -19.3585
            97  C1y C    18.2876  -19.3585
            98  C1x C    18.2876  -20.7578
            99  C1x C    17.0750  -21.4574
            100 C1y C    15.8624  -20.7578
            101 C1x C    15.8624  -19.3585
            102 C1x C    17.0750  -18.6589
            103 C1b C    14.6496  -21.4574
            104 N1b N    13.4370  -20.7578
            105 C2c C    12.2709  -21.4574
            106 N1a N    11.0116  -20.8043
            107 N2a N    12.2709  -22.8566
            108 X   Cl   23.2316  -21.0842
BOND        116
            1    12  11 1 #Down
            2    21  22 1 #Down
            3    22  23 1
            4    17  13 1 #Up
            5    37  36 1 #Up
            6    37  38 1
            7    37  39 1
            8    38  40 1
            9    38  41 1 #Down
            10   39  42 1
            11   39  43 1 #Down
            12   40  44 1
            13   41  45 1
            14   42  46 1 #Up
            15   44  35 1 #Up
            16   42  44 1
            17    1   2 1
            18   14  24 1 #Up
            19    1   3 1
            20    2   4 1
            21    2   5 1 #Down
            22    3   6 1
            23    3   7 1 #Down
            24    4   8 1
            25    5   9 1
            26    6  10 1 #Up
            27   48  47 1 #Up
            28   48  49 1
            29   48  50 1
            30   49  51 1
            31   49  52 1 #Down
            32   50  53 1
            33   50  54 1 #Down
            34   51  55 1
            35   53  56 1 #Up
            36   53  55 1
            37    6   8 1
            38   16  15 1 #Up
            39   25  26 1
            40   25  27 1
            41   26  28 1
            42   26  29 1 #Down
            43   27  30 1
            44   27  31 1 #Down
            45   28  32 1
            46   29  33 1
            47   12  57 1
            48   12  58 1
            49   57  59 1
            50   57  60 1 #Up
            51   58  61 1
            52   58  62 1 #Up
            53   59  63 1
            54   60  64 1
            55   61  65 1 #Down
            56   63  66 1 #Down
            57   61  63 1
            58   30  34 1 #Up
            59   67  66 1 #Up
            60   32  24 1 #Up
            61   30  32 1
            62   16  17 1
            63   25  35 1 #Up
            64   16  18 1
            65   17  19 1
            66   18  14 1
            67   69  68 1 #Up
            68   69  70 1
            69   69  71 1
            70   70  72 1
            71   71  67 1
            72   71  73 1 #Down
            73   72  74 1
            74   67  74 1
            75   18  20 1 #Down
            76   74  75 1 #Down
            77   19  21 1
            78   75  76 1
            79   70  47 1 #Up
            80   55  36 1 #Up
            81    1  13 1 #Up
            82    8  11 1 #Up
            83   14  21 1
            84   52  77 1
            85   91  92 1
            86   92  78 1
            87   92  93 2
            88   78  79 2
            89   79  94 1
            90   79  80 1
            91   94  95 1
            92   80  81 2
            93   95  96 2
            94   81  82 1
            95   95  97 1
            96   84  85 2
            97   85  86 1
            98   86  87 2
            99   87  88 1
            100  88  89 2
            101  97  98 1
            102  98  99 1
            103  99 100 1
            104 100 101 1
            105 101 102 1
            106 102  97 1
            107  89  84 1
            108 100 103 1 #Down
            109  82  83 2
            110 103 104 1
            111  88  90 1
            112 104 105 1
            113  83  78 1
            114 105 106 1
            115  90  91 1
            116 105 107 2
///
ENTRY       D02453                      Drug
NAME        Flumethiazide (INN);
            Ademol (TN)
FORMULA     C8H6F3N3O4S2
EXACT_MASS  328.9752
MOL_WEIGHT  329.2761
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Antihypertensive, Na+-Cl- symport inhibitor
COMMENT     Thiazides
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
            SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
INTERACTION  
DBLINKS     CAS: 148-56-1
            PubChem: 7849510
            LigandBox: D02453
            NIKKAJI: J5.846G
ATOM        20
            1   C8y C    19.6068  -19.4515
            2   C8y C    19.6126  -18.0526
            3   C8x C    20.8125  -20.1598
            4   N5x N    18.4008  -20.1539
            5   C8x C    20.8242  -17.3561
            6   S2x S    18.4008  -17.3502
            7   C8y C    22.0299  -19.4632
            8   C8x C    17.1834  -19.4515
            9   C8y C    22.0359  -18.0643
            10  N4x N    17.1834  -18.0526
            11  O3c O    17.3883  -16.3551
            12  O3c O    19.6068  -16.6478
            13  C1d C    23.2358  -20.1598
            14  S4a S    23.2416  -17.3502
            15  X   F    24.4356  -19.4515
            16  X   F    23.2241  -21.5587
            17  X   F    24.4356  -20.8622
            18  N1a N    24.4474  -16.6478
            19  O3c O    24.4474  -18.0526
            20  O3c O    22.2408  -16.3551
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20    7   9 1
            21    8  10 1
///
ENTRY       D02454                      Drug
NAME        Hexylcaine hydrochloride;
            Cyclaine (TN)
FORMULA     C16H23NO2. HCl
EXACT_MASS  297.1496
MOL_WEIGHT  297.8203
EFFICACY    Anesthetic (local)
COMMENT     short-acting
DBLINKS     CAS: 532-76-3
            PubChem: 7849511
            LigandBox: D02454
            NIKKAJI: J244.275B
ATOM        20
            1   C8y C    26.3132  -15.6044
            2   C8x C    26.3132  -14.2050
            3   C8x C    25.1004  -13.5053
            4   C8x C    23.8874  -14.2050
            5   C8x C    23.8874  -15.6044
            6   C8x C    25.1004  -16.3042
            7   C7a C    27.5260  -16.3042
            8   O7a O    28.7389  -15.6044
            9   O6a O    27.5260  -17.7036
            10  C1c C    29.9518  -16.3042
            11  C1b C    31.1646  -15.6044
            12  C1a C    29.9518  -17.7036
            13  N1b N    32.3775  -16.3042
            14  C1y C    33.5903  -15.6044
            15  C1x C    34.8031  -16.3042
            16  C1x C    36.0161  -15.6044
            17  C1x C    36.0161  -14.2050
            18  C1x C    34.8031  -13.5053
            19  C1x C    33.5903  -14.2050
            20  X   Cl   38.7216  -15.4645
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
///
ENTRY       D02455                      Drug
NAME        Piperocaine hydrochloride;
            Methycaine hydrochloride (TN)
FORMULA     C16H23NO2. HCl
EXACT_MASS  297.1496
MOL_WEIGHT  297.8203
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 533-28-8
            PubChem: 7849512
            LigandBox: D02455
ATOM        20
            1   C8y C    20.9232  -19.1744
            2   C8x C    20.9232  -17.7750
            3   C8x C    19.7104  -17.0753
            4   C8x C    18.4974  -17.7750
            5   C8x C    18.4974  -19.1744
            6   C8x C    19.7104  -19.8742
            7   C7a C    22.1360  -19.8742
            8   O7a O    23.3489  -19.1744
            9   O6a O    22.1360  -21.2736
            10  C1b C    24.5618  -19.8742
            11  C1b C    25.7746  -19.1744
            12  C1b C    26.9875  -19.8742
            13  N1y N    28.2003  -19.1744
            14  C1y C    29.4131  -19.8742
            15  C1x C    30.6261  -19.1744
            16  C1x C    30.6261  -17.7750
            17  C1x C    29.4131  -17.0753
            18  C1x C    28.2003  -17.7750
            19  C1a C    29.4131  -21.2736
            20  X   Cl   33.8942  -19.2685
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1
///
ENTRY       D02456                      Drug
NAME        Aminobenzoic acid (USP);
            p-Aminobenzoic acid;
            RVPaba lipstick (TN)
FORMULA     C7H7NO2
EXACT_MASS  137.0477
MOL_WEIGHT  137.136
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C00568
            ATC code: D02BA01
            Chemical structure group: DG00379
            Product (DG00379): D00552<JP>
EFFICACY    Ultraviolet screen
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 150-13-0
            PubChem: 7849513
            ChEBI: 30753
            PDB-CCD: PAB
            LigandBox: D02456
            NIKKAJI: J5.852A
ATOM        10
            1   C8x C    35.0700  -25.0600
            2   C8x C    35.0700  -26.4600
            3   C8y C    36.2824  -27.1600
            4   C8x C    37.4949  -26.4600
            5   C8x C    37.4949  -25.0600
            6   C8y C    36.2824  -24.3600
            7   C6a C    36.2824  -22.9602
            8   O6a O    35.0532  -22.2503
            9   O6a O    37.4780  -22.2698
            10  N1a N    36.2824  -28.5598
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    3  10 1
///
ENTRY       D02457                      Drug
NAME        Acetrizoic acid
FORMULA     C9H6I3NO3
EXACT_MASS  556.7482
MOL_WEIGHT  556.8623
REMARK      Same as: C14164
            ATC code: V08AA07
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 85-36-9
            PubChem: 7849514
            ChEBI: 34521
            LigandBox: D02457
            NIKKAJI: J4.917D
ATOM        16
            1   C8x C    19.6862  -17.2375
            2   C8y C    19.6862  -15.8380
            3   C8y C    20.8991  -17.9372
            4   C8y C    20.8991  -15.1383
            5   X   I    18.4734  -15.1383
            6   C8y C    22.1120  -17.2375
            7   X   I    20.8991  -19.3367
            8   C8y C    22.1120  -15.8380
            9   C6a C    20.8991  -13.7388
            10  N1b N    23.3248  -17.9372
            11  X   I    23.3248  -15.1383
            12  O6a O    19.6862  -13.0391
            13  O6a O    22.1120  -13.0391
            14  C5a C    24.5377  -17.2375
            15  C1a C    25.7506  -17.9372
            16  O5a O    24.5377  -15.8380
BOND        16
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    6   8 2
///
ENTRY       D02458                      Drug
NAME        Methylparaben sodium (NF)
FORMULA     C8H7O3. Na
EXACT_MASS  174.0293
MOL_WEIGHT  174.1291
REMARK      Chemical structure group: DG02872
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
DBLINKS     CAS: 5026-62-0
            PubChem: 7849515
            LigandBox: D02458
            NIKKAJI: J181.454K
ATOM        12
            1   C8y C    26.4290  -18.0086
            2   C7a C    26.4290  -16.6091
            3   C8x C    25.2160  -18.7084
            4   C8x C    27.6419  -18.7084
            5   O7a O    25.2160  -15.9094
            6   O6a O    27.6419  -15.9094
            7   C8x C    25.2160  -20.1079
            8   C8x C    27.6419  -20.1079
            9   C8y C    26.4290  -20.8076
            10  O1a O    26.4290  -22.2071 #-
            11  C1a C    24.0032  -16.6091
            12  Z   Na   23.7712  -22.2283 #+
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
            11    5  11 1
///
ENTRY       D02459                      Drug
NAME        Propylparaben sodium (NF)
FORMULA     C10H11O3. Na
EXACT_MASS  202.0606
MOL_WEIGHT  202.1823
REMARK      Chemical structure group: DG02873
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
DBLINKS     CAS: 35285-69-9
            PubChem: 7849516
            LigandBox: D02459
            NIKKAJI: J42.046H
ATOM        14
            1   C8x C    28.3205  -18.0771
            2   C8x C    28.3205  -19.5304
            3   C8y C    27.1016  -20.2337
            4   C8x C    25.8826  -19.5304
            5   C8x C    25.8826  -18.0771
            6   C8y C    27.1016  -17.3738
            7   O1a O    27.1016  -21.6401 #-
            8   C7a C    27.1016  -15.9674
            9   O7a O    25.8826  -15.2173
            10  C1b C    24.7106  -15.9206
            11  O6a O    28.3205  -15.2641
            12  C1b C    23.5385  -15.2641
            13  C1a C    22.4134  -15.9206
            14  Z   Na   24.5700  -21.6870 #+
BOND        13
            1     1   2 1
            2     3   7 1
            3     2   3 2
            4     3   4 1
            5     6   8 1
            6     4   5 2
            7     8   9 1
            8     5   6 1
            9     9  10 1
            10    6   1 2
            11    8  11 2
            12   10  12 1
            13   12  13 1
///
ENTRY       D02460                      Drug
NAME        Clopamide (USAN/INN);
            Aquex (TN)
FORMULA     C14H20ClN3O3S
EXACT_MASS  345.0914
MOL_WEIGHT  345.8449
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA03
EFFICACY    Antihypertensive, Diuretic
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 636-54-4
            PubChem: 17396657
            LigandBox: D02460
            NIKKAJI: J9.450A
ATOM        22
            1   C1x C    10.7800  -19.3900
            2   C1x C    10.7800  -20.7900
            3   C1y C    11.9924  -21.4900
            4   N1y N    13.2049  -20.7900
            5   C1y C    13.2049  -19.3900
            6   C1x C    11.9924  -18.6900
            7   N1b N    14.4360  -21.5010
            8   C5a C    15.6412  -20.8053
            9   C8y C    16.8235  -21.4881
            10  O5a O    15.6416  -19.3904
            11  C8x C    16.8234  -22.8898
            12  C8x C    18.0358  -23.5899
            13  C8y C    19.2483  -22.8900
            14  C8y C    19.2484  -21.4883
            15  C8x C    18.0360  -20.7882
            16  X   Cl   20.4619  -23.5909
            17  S4a S    20.4614  -20.7882
            18  C1a C    11.9924  -22.8898
            19  C1a C    14.4360  -18.6790
            20  O3c O    19.7614  -19.5757
            21  O3c O    21.1614  -22.0006
            22  N1a N    21.6738  -20.0882
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   13  16 1
            18   14  17 1
            19    3  18 1 #Down
            20    5  19 1 #Down
            21   17  20 2
            22   17  21 2
            23   17  22 1
///
ENTRY       D02461                      Drug
NAME        Penicillin G procaine (USP);
            Duracillin (TN)
FORMULA     C16H18N2O4S. C13H20N2O2. H2O
EXACT_MASS  588.2618
MOL_WEIGHT  588.7155
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE01 S01AA14
            Chemical structure group: DG00534
            Product (DG00534): D01053<JP/US> D02157<JP/US> D02461<US> D05408<US>
            Product (mixture): D12297<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Scarlet fever [DS:H01515]
            Erysipelas [DS:H01517]
            Vincent's gingivitis [DS:H01440]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Bejel [DS:H01531]
            Pinta [DS:H01530]
            Diphtheria [DS:H00343]
            Anthrax [DS:H00328]
            Rat-bite fever [DS:H01314]
            Erysipeloid [DS:H01315]
            Bacterial endocarditis [DS:H00334]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 6130-64-9
            PubChem: 7849517
            LigandBox: D02461
            NIKKAJI: J1.590.667G
ATOM        41
            1   C8y C    35.5036  -15.3484
            2   C7a C    36.7166  -16.0481
            3   C8x C    35.5036  -13.9488
            4   C8x C    34.2907  -16.0481
            5   O7a O    37.9295  -15.3484
            6   O6a O    36.7166  -17.4476
            7   C8x C    34.2907  -13.2491
            8   C8x C    33.0777  -15.3484
            9   C1b C    39.1425  -16.0481
            10  C8y C    33.0777  -13.9488
            11  C1b C    40.3555  -15.3484
            12  N1a N    31.8648  -13.2491
            13  N1c N    41.5684  -16.0481
            14  C1b C    42.7812  -15.3018
            15  C1b C    41.5684  -17.4010
            16  C1a C    43.9943  -16.0016
            17  C1a C    42.7812  -18.1474
            18  O0  O    39.8651  -19.5004
            19  C1y C    25.9481  -15.6412
            20  C5x C    25.9481  -17.0459
            21  N1y N    27.3529  -17.0459
            22  C1y C    27.3529  -15.6412
            23  C1y C    28.6873  -17.4673
            24  C1z C    29.5300  -16.3435
            25  S2x S    28.6873  -15.2197
            26  C1a C    30.5134  -17.3268
            27  C1a C    30.5134  -15.3602
            28  C6a C    29.1789  -18.8017
            29  O6a O    30.5835  -18.8017
            30  O6a O    28.3360  -19.9254
            31  N1b N    24.7541  -14.9388
            32  C5a C    23.5602  -15.6412
            33  O5x O    24.7541  -17.7482
            34  O5a O    23.5602  -17.0459
            35  C1b C    22.3408  -14.9437
            36  C8y C    21.1485  -15.6389
            37  C8x C    19.9350  -14.9383
            38  C8x C    18.7216  -15.6389
            39  C8x C    18.7216  -17.0400
            40  C8x C    19.9350  -17.7406
            41  C8x C    21.1485  -17.0400
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 2
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   19  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   22  25 1
            26   24  26 1
            27   24  27 1
            28   23  28 1 #Down
            29   28  29 1
            30   28  30 2
            31   19  31 1 #Up
            32   31  32 1
            33   20  33 2
            34   32  34 2
            35   32  35 1
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   36  41 1
///
ENTRY       D02462                      Drug
NAME        Glybuthiazol (INN);
            Glybuthiazole
FORMULA     C12H16N4O2S2
EXACT_MASS  312.0715
MOL_WEIGHT  312.411
EFFICACY    Antidiabetic
COMMENT     Sulfonamide derivative
DBLINKS     CAS: 535-65-9
            PubChem: 7849518
            LigandBox: D02462
            NIKKAJI: J6.345B
ATOM        20
            1   C1d C    24.9745  -20.1795
            2   C8y C    23.7645  -19.4791
            3   C1a C    26.1915  -20.8800
            4   C1a C    25.6820  -18.9697
            5   C1a C    24.2812  -21.3965
            6   C8y C    21.4916  -19.4791
            7   N1b N    20.2817  -20.1795
            8   S4a S    19.0718  -19.4791
            9   C8y C    17.8618  -20.1795
            10  N5x N    21.9276  -18.1474
            11  S2x S    22.6281  -20.3056
            12  N5x N    23.3286  -18.1474
            13  O3c O    20.0739  -18.4942
            14  O3c O    18.0857  -18.4942
            15  C8x C    16.6583  -19.4809
            16  C8x C    15.4483  -20.1814
            17  C8y C    15.4500  -21.5795
            18  C8x C    16.6615  -22.2769
            19  C8x C    17.8714  -21.5764
            20  N1a N    14.2314  -22.2851
BOND        21
            1     1   2 1
            2    10   6 2
            3     6  11 1
            4    11   2 1
            5     2  12 2
            6    12  10 1
            7     6   7 1
            8     8  13 2
            9     1   4 1
            10    8  14 2
            11    7   8 1
            12    8   9 1
            13    1   5 1
            14    1   3 1
            15    9  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19   9 1
            21   17  20 1
///
ENTRY       D02463                      Drug
NAME        Balofloxacin hydrate (JAN)
FORMULA     C20H24FN3O4. 2H2O
EXACT_MASS  425.1962
MOL_WEIGHT  425.4512
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     PubChem: 7849519
            LigandBox: D02463
ATOM        30
            1   C8y C    22.2239  -18.4885
            2   O2a O    23.4381  -20.5900
            3   C1y C    25.8663  -20.5900
            4   C8y C    23.4381  -19.1891
            5   C8y C    22.2239  -17.0876
            6   C8x C    23.4847  -16.3872
            7   N4y N    25.8663  -19.1891
            8   C8y C    24.6522  -18.4885
            9   C8y C    24.6522  -17.1344
            10  C8y C    25.8663  -16.4339
            11  C8y C    27.0804  -17.0876
            12  C8x C    27.0804  -18.4885
            13  C6a C    28.2945  -16.3872
            14  O6a O    28.2945  -14.9863
            15  O6a O    29.5086  -17.0876
            16  O5x O    25.8663  -15.0330
            17  X   F    21.0098  -16.3872
            18  C1x C    25.1658  -21.8041
            19  C1x C    26.5667  -21.8041
            20  N1y N    21.0098  -19.1891
            21  C1x C    21.0098  -20.5900
            22  C1x C    19.7956  -21.2904
            23  C1x C    18.5814  -20.5900
            24  C1y C    18.5814  -19.1891
            25  C1x C    19.7956  -18.4885
            26  N1b N    17.3674  -18.4885
            27  C1a C    16.1533  -19.1891
            28  C1a C    22.2239  -21.2904
            29  O0  O    30.6600  -20.7200
            30  O0  O    30.6600  -20.7200
BOND        31
            1     1   5 1
            2     5   6 2
            3     6   9 1
            4     2   4 1
            5     7   3 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   10  16 2
            16    8   4 1
            17    5  17 1
            18    4   1 2
            19   18  19 1
            20   19   3 1
            21   18   3 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   24  26 1 #Up
            30   26  27 1
            31    2  28 1
BRACKET     1    28.5600  -21.7700   28.5600  -19.6700
            1    31.3600  -19.6700   31.3600  -21.7700
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D02464                      Drug
NAME        Ferric citrate (59 Fe)
FORMULA     C6H5O7. Fe
EXACT_MASS  247.9384
MOL_WEIGHT  244.9447
REMARK      ATC code: V09XX04
EFFICACY    Diagnostic aid (anemia, iron metabolism)
DBLINKS     CAS: 54063-42-2
            PubChem: 7849520
            ChEBI: 31605
            LigandBox: D02464
ATOM        14
            1   C6a C    31.0717  -14.2534
            2   O6a O    32.4720  -14.2534
            3   O6a O    30.3679  -13.0395 #-
            4   C1d C    30.3679  -15.4671
            5   O6a O    26.7437  -16.1638 #-
            6   C6a C    27.9540  -15.4671
            7   C1b C    29.1574  -16.1638
            8   C1b C    31.5784  -16.1638
            9   O1a O    29.6641  -14.2497
            10  C6a C    31.5767  -17.5643
            11  O6a O    32.7896  -18.2694 #-
            12  O6a O    30.3620  -18.2665
            13  O6a O    27.9540  -14.0666
            14  Z   Fe   35.9204  -14.3341 #3+
BOND        12
            1     7   4 1
            2     4   8 1
            3     1   4 1
            4     4   9 1
            5     1   2 2
            6     8  10 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   3 1
            11    6  13 2
            12    6   7 1
///
ENTRY       D02465                      Drug
NAME        Micafungin sodium (JAN/USAN);
            Funguard (TN);
            Mycamine (TN)
FORMULA     C56H70N9O23S. Na
EXACT_MASS  1291.4203
MOL_WEIGHT  1292.2563
REMARK      Same as: C15819
            Therapeutic category: 6179
            ATC code: J02AX05
            Chemical structure group: DG00637
            Product (DG00637): D02465<JP/US> D11010<JP>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
  DISEASE   Candidiasis [DS:H00363]
COMMENT     Echinocandins
            Treatment of Aspergillus and Candida fungal infections
TARGET      beta-1,3-glucan synthase [KO:K00706]
INTERACTION  
DBLINKS     CAS: 208538-73-2
            PubChem: 7849521
            ChEBI: 80105
            LigandBox: D02465
            NIKKAJI: J1.856.181F
ATOM        90
            1   C8x C    33.1145  -13.0218
            2   C8x C    33.1145  -14.4220
            3   C8y C    34.3047  -15.1221
            4   C8x C    35.5648  -14.4220
            5   C8y C    35.5648  -13.0218
            6   C8y C    34.3047  -12.3217
            7   O1a O    34.3047  -10.9215
            8   O2a O    36.7550  -12.3217
            9   C1c C    34.3047  -16.5223
            10  C1c C    33.1145  -17.2224
            11  O1a O    35.4948  -17.2224
            12  S4a S    38.1552  -12.3217
            13  O1d O    38.1552  -13.7219
            14  O1d O    38.1552  -10.9215
            15  O1d O    39.5554  -12.3217 #-
            16  C1c C    31.8543  -16.5223
            17  N1b N    31.8543  -15.1221
            18  C5a C    30.6641  -17.2224
            19  N1b N    30.6641  -18.6226
            20  O5a O    29.4740  -16.5223
            21  C1c C    29.4740  -19.3227
            22  C5a C    28.2838  -18.6226
            23  C1c C    29.4740  -20.7229
            24  C1b C    30.6641  -21.4230
            25  O1a O    28.2838  -21.4230
            26  C5a C    30.6641  -22.8232
            27  O5a O    29.4740  -23.5233
            28  N1a N    31.8543  -23.5233
            29  N1y N    27.0236  -19.3227
            30  C1y C    25.8335  -18.6226
            31  O5a O    28.2838  -17.2224
            32  C5a C    25.8335  -17.2224
            33  O5a O    27.0236  -16.5223
            34  C1y C    24.7833  -19.6027
            35  C1y C    25.3434  -20.8629
            36  C1x C    26.7436  -20.7229
            37  N1b N    24.6433  -16.5223
            38  C5a C    30.6641  -14.4220
            39  C1y C    30.6641  -13.0218
            40  N1y N    29.4740  -12.3217
            41  C5a C    28.2138  -13.0218
            42  C1c C    27.0236  -12.3217
            43  O5a O    28.2138  -14.4220
            44  C1c C    27.0236  -10.9215
            45  C1a C    28.2138  -10.2214
            46  O1a O    25.8335  -10.2214
            47  C1x C    31.7143  -12.1116
            48  C1y C    31.1542  -10.7815
            49  C1x C    29.7540  -10.9915
            50  O5a O    29.4740  -15.1221
            51  O1a O    31.8543   -9.5913
            52  N1b N    25.8335  -13.0218
            53  C5a C    24.6433  -12.3217
            54  C1c C    23.4531  -13.0218
            55  O5a O    24.6433  -10.9215
            56  N1b N    22.2630  -12.3217
            57  C1b C    23.4531  -14.4220
            58  C1c C    22.4730  -15.4021
            59  C1c C    23.2431  -16.8723
            60  O1a O    21.0728  -15.6121
            61  O1a O    22.7530  -18.2025
            62  O1a O    23.4531  -19.2527
            63  C1a C    24.6433  -22.0531
            64  O1a O    33.1145  -18.6226
            65  C5a C    21.0728  -13.0218
            66  C8y C    19.8826  -12.3217
            67  O5a O    21.0728  -14.4220
            68  C8x C    19.8826  -10.9215
            69  C8x C    18.6224  -10.2214
            70  C8y C    17.4323  -10.9215
            71  C8x C    17.4323  -12.3217
            72  C8x C    18.6224  -13.0218
            73  C8y C    16.2421  -10.2214
            74  O2x O    14.4218   -8.8912
            75  N5x N    15.8220   -8.8912
            76  C8y C    14.0018  -10.2214
            77  C8x C    15.1219  -11.0615
            78  C8y C    12.7416  -10.9215
            79  C8x C    11.5407  -10.2015
            80  C8x C    10.3168  -10.8815
            81  C8y C    10.2937  -12.2815
            82  C8x C    11.4945  -13.0015
            83  C8x C    12.7185  -12.3215
            84  O2a O     9.0806  -12.9551
            85  C1b C     7.8935  -12.2430
            86  C1b C     6.6791  -12.9174
            87  C1b C     5.4734  -12.1939
            88  C1b C     4.2447  -12.8761
            89  C1a C     3.0655  -12.1685
            90  Z   Na   41.1656  -12.3917 #+
BOND        95
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1 #Down
            12    8  12 1
            13   12  13 2
            14   12  14 2
            15   12  15 1
            16   10  16 1
            17   16  17 1 #Up
            18   16  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   21  23 1
            24   23  24 1
            25   23  25 1 #Up
            26   24  26 1
            27   26  27 2
            28   26  28 1
            29   22  29 1
            30   29  30 1
            31   22  31 2
            32   30  32 1 #Up
            33   32  33 2
            34   30  34 1
            35   34  35 1
            36   35  36 1
            37   29  36 1
            38   32  37 1
            39   17  38 1
            40   39  38 1 #Up
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   41  43 2
            45   42  44 1
            46   44  45 1
            47   44  46 1 #Down
            48   39  47 1
            49   47  48 1
            50   48  49 1
            51   40  49 1
            52   38  50 2
            53   48  51 1 #Down
            54   42  52 1 #Up
            55   52  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 1 #Down
            59   54  57 1
            60   57  58 1
            61   37  59 1
            62   58  59 1
            63   58  60 1 #Down
            64   59  61 1 #Down
            65   34  62 1 #Down
            66   35  63 1 #Down
            67   10  64 1 #Up
            68   56  65 1
            69   65  66 1
            70   65  67 2
            71   66  68 2
            72   68  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 2
            76   66  72 1
            77   70  73 1
            78   74  75 1
            79   74  76 1
            80   76  77 2
            81   77  73 1
            82   75  73 2
            83   76  78 1
            84   78  79 2
            85   79  80 1
            86   80  81 2
            87   81  82 1
            88   82  83 2
            89   78  83 1
            90   81  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   88  89 1
///
ENTRY       D02466                      Drug
NAME        Amodiaquine hydrochloride (USP);
            Camoquin hydrochloride (TN)
FORMULA     C20H22ClN3O. 2HCl. 2H2O
EXACT_MASS  463.1196
MOL_WEIGHT  464.8136
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      ATC code: P01BA06
            Chemical structure group: DG01017
EFFICACY    Antimalarial
COMMENT     Aminoquinoline derivative
TARGET      histamine N-methyltransferase (HNMT) [KO:K00546]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 6398-98-7
            PubChem: 7849522
            ChEBI: 50652
            LigandBox: D02466
ATOM        29
            1   X   Cl   27.0900  -15.2600
            2   O0  O    27.4400  -17.7800
            3   C8y C    13.0900  -17.8500
            4   C8y C    13.0900  -19.2500
            5   N5x N    14.3024  -19.9500
            6   C8x C    15.5149  -19.2500
            7   C8x C    15.5149  -17.8500
            8   C8y C    14.3024  -17.1500
            9   C8x C    11.8776  -17.1500
            10  C8x C    10.6651  -17.8500
            11  C8y C    10.6651  -19.2500
            12  C8x C    11.8776  -19.9500
            13  X   Cl    9.4340  -19.9610
            14  N1b N    14.3024  -15.7502
            15  C8y C    15.4980  -15.0598
            16  C8x C    16.6852  -15.7452
            17  C8y C    17.8976  -15.0453
            18  C8y C    17.8977  -13.6453
            19  C8x C    16.7105  -12.9598
            20  C8x C    15.4981  -13.6598
            21  O1a O    19.1246  -12.9367
            22  C1b C    19.1288  -15.7562
            23  N1c N    20.3298  -15.0629
            24  C1b C    21.5143  -15.7468
            25  C1b C    20.3301  -13.6503
            26  C1a C    21.5200  -12.9633
            27  C1a C    22.7071  -15.0581
            28  X   Cl   27.0900  -15.2600
            29  O0  O    27.4400  -17.7800
BOND        27
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     3   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    4  12 1
            12   11  13 1
            13    8  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   15  20 1
            21   18  21 1
            22   17  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   25  26 1
            27   24  27 1
BRACKET     1    25.2700  -16.0300   25.2700  -14.3500
            1    28.0700  -14.3500   28.0700  -16.0300
            1  2
  ORIGINAL  1    1
  REPEAT    1   28
            2    24.9200  -18.5500   24.9200  -17.0100
            2    28.4900  -17.0100   28.4900  -18.5500
            2  2
  ORIGINAL  2    2
  REPEAT    2   29
///
ENTRY       D02467                      Drug
NAME        Droxacin sodium (USAN)
FORMULA     C14H12NNaO4
EXACT_MASS  281.0664
MOL_WEIGHT  281.2391
CLASS       Antibacterial
             DG01550  Quinolone
EFFICACY    Antibacterial
COMMENT     Quinolones
INTERACTION  
DBLINKS     CAS: 57363-13-0
            PubChem: 7849523
            NIKKAJI: J14.544K
ATOM        20
            1   C8y C    18.9458  -15.1193
            2   C8y C    18.9458  -16.5192
            3   C8x C    20.1582  -17.2191
            4   C8y C    21.3705  -16.5192
            5   C8y C    21.3705  -15.1193
            6   C8x C    20.1582  -14.4193
            7   N4y N    22.5829  -17.2191
            8   C8x C    23.7952  -16.5192
            9   C8y C    23.7952  -15.1193
            10  C8y C    22.5829  -14.4193
            11  O2x O    17.6144  -14.6867
            12  C1x C    16.7916  -15.8192
            13  C1x C    17.6144  -16.9518
            14  O5x O    22.5829  -13.0194
            15  C7a C    25.0103  -14.4177
            16  O7a O    26.2247  -15.1189
            17  O6a O    25.0103  -13.0194
            18  C1b C    22.5829  -18.6191
            19  C1a C    21.3726  -19.3178
            20  Z   Na   27.4374  -14.4187
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16   10  14 2
            17    9  15 1
            18   15  16 1
            19   15  17 2
            20    7  18 1
            21   18  19 1
            22   16  20 1
///
ENTRY       D02468                      Drug
NAME        Tioxacin (INN)
FORMULA     C14H12N2O4S
EXACT_MASS  304.0518
MOL_WEIGHT  304.3211
CLASS       Antibacterial
             DG01550  Quinolone
EFFICACY    Antibacterial
COMMENT     Quinolones
INTERACTION  
DBLINKS     CAS: 34976-39-1
            PubChem: 7849524
            ChEBI: 177716
            LigandBox: D02468
            NIKKAJI: J17.851I
ATOM        21
            1   C8y C    19.7075  -15.8366
            2   C8x C    19.7075  -17.2358
            3   C8x C    20.9202  -17.9355
            4   C8y C    22.1329  -17.2358
            5   C8y C    22.1329  -15.8366
            6   C8y C    20.9202  -15.1369
            7   N4y N    23.3457  -17.9355
            8   C8x C    24.5583  -17.2358
            9   C8y C    24.5583  -15.8366
            10  C8y C    23.3457  -15.1369
            11  O5x O    23.3457  -13.7376
            12  C6a C    25.7710  -15.1369
            13  O6a O    26.9838  -15.8366
            14  O6a O    25.7710  -13.7376
            15  C1b C    23.3457  -19.3348
            16  C1a C    22.1329  -20.0344
            17  S2x S    20.6296  -13.7674
            18  C8y C    19.2372  -13.6206
            19  N4y N    18.6674  -14.8994
            20  O5x O    18.5289  -12.3932
            21  C1a C    17.3112  -15.1873
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    7  15 1
            17   15  16 1
            18    6  17 1
            19   17  18 1
            20   18  19 1
            21    1  19 1
            22   18  20 2
            23   19  21 1
///
ENTRY       D02469                      Drug
NAME        Temafloxacin hydrochloride (JAN/USAN);
            Omniflox (TN)
FORMULA     C21H18F3N3O3. HCl
EXACT_MASS  453.1067
MOL_WEIGHT  453.8421
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA05
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 105784-61-0
            PubChem: 7849525
            LigandBox: D02469
ATOM        31
            1   C8y C    19.1923  -14.8030
            2   C8x C    20.4064  -15.5035
            3   C8y C    19.1923  -13.4020
            4   C8x C    20.4531  -12.7016
            5   N4y N    22.8348  -15.5035
            6   C8y C    21.6206  -14.8030
            7   C8y C    21.6206  -13.4488
            8   C8y C    22.8348  -12.7483
            9   C8y C    24.0489  -13.4020
            10  C8x C    24.0489  -14.8030
            11  C6a C    25.2631  -12.7016
            12  O6a O    25.2631  -11.3006
            13  O6a O    26.4772  -13.4020
            14  O5x O    22.8348  -11.3473
            15  X   F    17.9782  -12.7016
            16  N1y N    17.9782  -15.5035
            17  C1x C    17.9782  -16.9044
            18  C1x C    16.7639  -17.6049
            19  N1x N    15.5498  -16.9044
            20  C1y C    15.5498  -15.5035
            21  C1x C    16.7639  -14.8030
            22  C1a C    14.3367  -14.8028
            23  C8y C    22.8348  -16.9044
            24  C8x C    21.6215  -17.6049
            25  C8x C    21.6215  -19.0058
            26  C8y C    22.8348  -19.7063
            27  C8x C    24.0480  -19.0058
            28  C8y C    24.0480  -17.6049
            29  X   F    25.2619  -16.9040
            30  X   F    22.8348  -21.1073
            31  X   Cl   29.8863  -15.9705
BOND        33
            1     1   3 1
            2     3   4 2
            3     4   7 1
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13    8  14 2
            14    6   2 1
            15    3  15 1
            16    2   1 2
            17    1  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   20  22 1
            25    5  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   28  29 1
            33   26  30 1
///
ENTRY       D02470                      Drug
NAME        Alatrofloxacin mesylate (USAN);
            Trovan preservative free (TN)
FORMULA     C26H25F3N6O5. CH4SO3
EXACT_MASS  654.172
MOL_WEIGHT  654.6148
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01214
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
            Active form of prodrug: Trovafloxacin [DR:D08654]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 157605-25-9
            PubChem: 7849526
            LigandBox: D02470
ATOM        45
            1   N4y N    27.9319  -14.7336
            2   C8x C    29.1349  -14.0366
            3   C8y C    29.1349  -12.6358
            4   C8y C    27.9319  -11.9318
            5   C8y C    26.7148  -14.0366
            6   C8y C    26.7148  -12.6358
            7   C8x C    25.5006  -11.9318
            8   C8y C    24.2864  -12.6358
            9   C8y C    24.2864  -14.0366
            10  N5x N    25.5006  -14.7336
            11  N1y N    23.0722  -14.7336
            12  X   F    23.0722  -11.9318
            13  C6a C    30.3495  -11.9326
            14  O6a O    31.5631  -12.6375
            15  O6a O    30.3505  -10.5318
            16  O5x O    27.9336  -10.5308
            17  C8y C    27.9336  -16.1345
            18  C1x C    21.7845  -14.1627
            19  C1x C    22.9192  -16.1229
            20  C1y C    21.5488  -16.4197
            21  C1y C    20.8410  -15.2002
            22  C1y C    20.1446  -16.4275
            23  N1b N    18.9340  -17.1307
            24  C5a C    17.7178  -16.4373
            25  C1c C    16.5069  -17.1343
            26  N1b N    15.2962  -16.4442
            27  C5a C    14.0924  -17.1412
            28  C1c C    12.8815  -16.4513
            29  N1a N    11.6705  -17.1483
            30  C8x C    26.7264  -16.8352
            31  C8x C    26.7283  -18.2362
            32  C8y C    27.9433  -18.9316
            33  C8x C    29.1496  -18.2332
            34  C8y C    29.1477  -16.8322
            35  X   F    30.3593  -16.1236
            36  X   F    27.9451  -20.3326
            37  O5a O    14.0954  -18.5422
            38  O5a O    17.7150  -15.0363
            39  C1a C    12.8784  -15.0504
            40  C1a C    16.5100  -18.5351
            41  C1a C    32.2057  -18.4030
            42  S4a S    33.5996  -18.4030
            43  O1d O    33.5925  -19.7969
            44  O1d O    34.9935  -18.4030
            45  O1d O    33.5925  -17.0091
BOND        48
            1    20  22 1
            2    22  21 1
            3    10   5 1
            4    22  23 1 #Down
            5     4   6 1
            6     9  11 1
            7    23  24 1
            8     8  12 1
            9    24  25 1
            10   25  26 1
            11    3  13 1
            12   26  27 1
            13    5   1 1
            14   27  28 1
            15   13  14 1
            16   28  29 1
            17    1   2 1
            18   13  15 2
            19    2   3 2
            20    4  16 2
            21    3   4 1
            22   17  30 2
            23   30  31 1
            24   31  32 2
            25   32  33 1
            26   33  34 2
            27   34  17 1
            28    1  17 1
            29   34  35 1
            30    5   6 2
            31   32  36 1
            32    6   7 1
            33   27  37 2
            34   11  18 1
            35   24  38 2
            36   18  21 1
            37   28  39 1 #Up
            38   20  19 1
            39   25  40 1 #Down
            40   19  11 1
            41    7   8 2
            42    8   9 1
            43    9  10 2
            44   20  21 1
            45   41  42 1
            46   42  43 2
            47   42  44 1
            48   42  45 2
///
ENTRY       D02471                      Drug
NAME        Gemifloxacin mesylate (USAN);
            Factive (TN)
FORMULA     C18H20FN5O4. CH4SO3
EXACT_MASS  485.138
MOL_WEIGHT  485.4866
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA15
            Chemical structure group: DG00627
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 210353-53-0
            PubChem: 7849527
            ChEBI: 53749
            LigandBox: D02471
ATOM        33
            1   C8y C    30.2409  -13.5574
            2   C8y C    30.2409  -14.9575
            3   N4y N    31.4533  -15.6575
            4   C8x C    32.6659  -14.9575
            5   C8y C    32.6659  -13.5574
            6   C8y C    31.4533  -12.8573
            7   C8x C    29.0284  -12.8573
            8   C8y C    27.8159  -13.5574
            9   C8y C    27.8159  -14.9575
            10  N5x N    29.0284  -15.6575
            11  C6a C    33.8798  -12.8565
            12  O6a O    35.0935  -13.5574
            13  O6a O    33.8798  -11.4573
            14  O5x O    31.4533  -11.4573
            15  X   F    26.6020  -12.8565
            16  N1y N    26.6020  -15.6583
            17  C1y C    31.4533  -17.0576
            18  C1x C    30.7542  -18.2709
            19  C1x C    32.1543  -18.2709
            20  C1x C    25.2614  -15.2410
            21  C2y C    24.4511  -16.3846
            22  C1y C    25.2884  -17.5087
            23  C1x C    26.6162  -17.0598
            24  C1b C    24.8762  -18.8311
            25  N2b N    23.0275  -16.4015
            26  O2a O    22.3131  -15.1974
            27  C1a C    20.9177  -15.2140
            28  N1a N    23.4762  -18.8311
            29  C1a C    38.7813  -15.1908
            30  S4a S    40.1814  -15.1908
            31  O1d O    40.1814  -16.5908
            32  O1d O    41.5815  -15.1908
            33  O1d O    40.1814  -13.7907
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14   11  13 2
            15    6  14 2
            16    8  15 1
            17    9  16 1
            18    3  17 1
            19   17  18 1
            20   17  19 1
            21   19  18 1
            22   16  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   16  23 1
            27   22  24 1
            28   21  25 2
            29   25  26 1
            30   26  27 1
            31   24  28 1
            32   29  30 1
            33   30  31 2
            34   30  32 1
            35   30  33 2
///
ENTRY       D02472            Mixture   Drug
NAME        Atovaquone and proguanil hydrochloride;
            Malarone (TN)
FORMULA     C22H19ClO3. C11H16ClN5. HCl
EXACT_MASS  655.1884
MOL_WEIGHT  657.0296
COMPONENT   Atovaquone [DR:D00236], Proguanil hydrochloride [DR:D02487]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      Therapeutic category: 6419
            ATC code: P01BB51
            Product: D02472<JP/US>
EFFICACY    Antimalarial
  DISEASE   Malaria [DS:H00361]
COMMENT     Proguanil is primarily metabolized by CYP2C19.
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 156879-69-5
            PubChem: 17396658
            LigandBox: D02472
ATOM        44
            1   C8y C    32.0302  -19.1685
            2   N1b N    33.3493  -18.5207
            3   C8x C    32.0302  -20.5635
            4   C8x C    30.8278  -18.4681
            5   C2c C    34.5631  -19.2152
            6   C8x C    30.8278  -21.2640
            7   C8x C    29.6138  -19.1685
            8   N2b N    35.7714  -18.5207
            9   N1a N    34.5981  -20.6103
            10  C8y C    29.6138  -20.5635
            11  C2c C    35.7714  -17.1199
            12  X   Cl   28.3999  -21.2523
            13  N2b N    34.5631  -16.4253
            14  N1a N    36.9679  -16.4137
            15  C1c C    33.3493  -17.1199
            16  C1a C    32.1411  -16.4253
            17  C1a C    33.3434  -15.7251
            18  C2y C    18.6455  -18.4756
            19  C1y C    19.8509  -19.1803
            20  C5x C    17.4284  -19.1744
            21  C2y C    18.6512  -17.0722
            22  C1x C    19.8509  -20.5837
            23  C1x C    21.0680  -18.4756
            24  C8y C    16.2172  -18.4640
            25  O5x O    17.4225  -20.5720
            26  C5x C    17.4401  -16.3734
            27  O1a O    19.8626  -16.3792
            28  C1x C    21.0680  -21.2766
            29  C1x C    22.2734  -19.1803
            30  C8y C    16.2230  -17.0606
            31  C8x C    15.0175  -19.1687
            32  O5x O    17.4458  -14.9701
            33  C1y C    22.2734  -20.5837
            34  C8x C    15.0175  -16.3675
            35  C8x C    13.8004  -18.4640
            36  C8y C    23.4905  -21.2766
            37  C8x C    13.8004  -17.0606
            38  C8x C    23.4905  -22.6801
            39  C8x C    24.7074  -20.5837
            40  C8x C    24.7074  -23.3847
            41  C8x C    25.9128  -21.2766
            42  C8y C    25.9128  -22.6801
            43  X   Cl   27.1299  -23.3789
            44  X   Cl   35.1397  -23.1232
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17    7  10 2
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   26  32 2
            32   28  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 1
            36   34  37 1
            37   36  38 2
            38   36  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 2
            42   42  43 1
            43   26  30 1
            44   29  33 1
            45   35  37 2
            46   41  42 1
///
ENTRY       D02473                      Drug
NAME        Enrofloxacin (USP/INN);
            ERFX;
            Baytril (TN)
FORMULA     C19H22FN3O3
EXACT_MASS  359.1645
MOL_WEIGHT  359.3947
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
            Veterinary medicine
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 93106-60-6
            PubChem: 7849528
            ChEBI: 35720
            LigandBox: D02473
            NIKKAJI: J33.104J
ATOM        26
            1   C8y C    23.9781  -16.2577
            2   C8y C    23.9781  -14.8582
            3   C8y C    25.1910  -14.1585
            4   C8y C    26.4038  -14.8582
            5   C8x C    26.4038  -16.2577
            6   N4y N    25.1910  -16.9574
            7   C8x C    22.7652  -16.9574
            8   C8y C    21.5524  -16.2577
            9   C8y C    21.5524  -14.8582
            10  C8x C    22.7652  -14.1585
            11  N1y N    20.3396  -16.9574
            12  C1x C    20.3396  -18.3569
            13  C1x C    19.1266  -19.0566
            14  N1y N    17.9138  -18.3569
            15  C1x C    17.9138  -16.9574
            16  C1x C    19.1266  -16.2577
            17  C1b C    16.7010  -19.0566
            18  C1a C    15.4880  -18.3569
            19  X   F    20.3396  -14.1585
            20  C1y C    25.1910  -18.3569
            21  C1x C    25.8907  -19.5698
            22  C1x C    24.4913  -19.5698
            23  C6a C    27.6167  -14.1585
            24  O6a O    28.8296  -14.8582
            25  O6a O    27.6167  -12.7591
            26  O5x O    25.1910  -12.7591
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21    9  19 1
            22    6  20 1
            23   20  21 1
            24   20  22 1
            25   22  21 1
            26    4  23 1
            27   23  24 1
            28   23  25 2
            29    3  26 2
///
ENTRY       D02474                      Drug
NAME        Rufloxacin (INN)
FORMULA     C17H18FN3O3S
EXACT_MASS  363.1053
MOL_WEIGHT  363.4065
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C11240
            ATC code: J01MA10
            Chemical structure group: DG00622
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 101363-10-4
            PubChem: 7849529
            ChEBI: 8909
            LigandBox: D02474
ATOM        25
            1   C8y C    23.3821  -16.4047
            2   C8y C    22.1687  -17.1047
            3   C8y C    23.3821  -15.0045
            4   N4y N    24.5955  -17.1047
            5   C8y C    20.9552  -16.3581
            6   S2x S    22.1687  -18.5049
            7   C8y C    24.5955  -14.3045
            8   C8x C    22.1687  -14.2112
            9   C8x C    25.8556  -16.4514
            10  C1x C    24.5955  -18.5516
            11  N1y N    19.8351  -17.1047
            12  C8y C    20.9552  -14.9112
            13  C1x C    23.3821  -19.2049
            14  C8y C    25.8556  -15.0045
            15  O5x O    24.5955  -12.9043
            16  C1x C    19.8351  -18.5516
            17  C1x C    18.5749  -16.5447
            18  X   F    19.7885  -14.2112
            19  C6a C    26.9757  -14.4445
            20  C1x C    18.6684  -19.2983
            21  C1x C    17.3615  -17.2447
            22  O6a O    26.9757  -13.0443
            23  O6a O    28.0958  -15.0979
            24  N1y N    17.3615  -18.6916
            25  C1a C    16.1947  -19.4383
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    8  12 2
            26    9  14 2
            27   10  13 1
            28   21  24 1
///
ENTRY       D02475                      Drug
NAME        Sitafloxacin (USAN);
            Sitafloxacin hydrate (JAN)
FORMULA     (C19H18ClF2N3O3)2. 3H2O
EXACT_MASS  872.2326
MOL_WEIGHT  873.6745
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 6241
            ATC code: J01MA21
            Product: D02475<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 163253-35-8
            PubChem: 7849530
            LigandBox: D02475
ATOM        59
            1   C1z C    11.8685  -16.2329
            2   C1x C    11.1688  -15.0202
            3   C1x C    10.4692  -16.2329
            4   C8y C    17.6055  -15.9997
            5   N4y N    18.8649  -16.6994
            6   C8y C    16.4394  -16.6994
            7   C8y C    17.6055  -14.6004
            8   C1y C    18.8649  -18.0987
            9   C8x C    20.0309  -15.9997
            10  C8y C    15.2267  -15.9997
            11  X   Cl   16.4394  -18.0987
            12  C8y C    18.8182  -13.9008
            13  C8x C    16.4394  -13.9008
            14  C1y C    19.5645  -19.3113
            15  C1x C    18.1653  -19.3113
            16  C8y C    20.0309  -14.6004
            17  N1y N    14.0140  -16.8859
            18  C8y C    15.2267  -14.6004
            19  O5x O    18.8182  -12.5014
            20  C6a C    21.2437  -13.9008
            21  C1x C    13.1744  -15.7665
            22  C1x C    13.2211  -18.0520
            23  X   F    14.0140  -13.9008
            24  O6a O    22.4564  -14.6004
            25  O6a O    21.2437  -12.5014
            26  C1y C    11.8685  -17.6322
            27  X   F    20.7772  -20.0110
            28  N1a N    10.7490  -18.4251
            29  O0  O    27.4006  -16.2557
            30  C1z C    11.8685  -16.2329
            31  C1x C    11.1688  -15.0202
            32  C1x C    10.4692  -16.2329
            33  C1x C    13.1744  -15.7665
            34  N1y N    14.0140  -16.8859
            35  C8y C    15.2267  -15.9997
            36  C8y C    16.4394  -16.6994
            37  C8y C    17.6055  -15.9997
            38  N4y N    18.8649  -16.6994
            39  C1y C    18.8649  -18.0987
            40  C1y C    19.5645  -19.3113
            41  C1x C    18.1653  -19.3113
            42  X   F    20.7772  -20.0110
            43  C8x C    20.0309  -15.9997
            44  C8y C    20.0309  -14.6004
            45  C6a C    21.2437  -13.9008
            46  O6a O    22.4564  -14.6004
            47  O6a O    21.2437  -12.5014
            48  C8y C    18.8182  -13.9008
            49  C8y C    17.6055  -14.6004
            50  C8x C    16.4394  -13.9008
            51  C8y C    15.2267  -14.6004
            52  X   F    14.0140  -13.9008
            53  O5x O    18.8182  -12.5014
            54  X   Cl   16.4394  -18.0987
            55  C1x C    13.2211  -18.0520
            56  C1y C    11.8685  -17.6322
            57  N1a N    10.7490  -18.4251
            58  O0  O    27.4006  -16.2557
            59  O0  O    27.4006  -16.2557
BOND        64
            1     1   2 1
            2     1   3 1
            3     4   5 1
            4     4   6 1
            5     4   7 2
            6     8   5 1 #Up
            7     5   9 1
            8     6  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 1
            13    8  15 1
            14    9  16 2
            15   10  17 1
            16   10  18 1
            17   12  19 2
            18   16  20 1
            19   17  21 1
            20   17  22 1
            21   18  23 1
            22   20  24 1
            23   20  25 2
            24   21   1 1
            25   22  26 1
            26   12  16 1
            27   13  18 2
            28   14  15 1
            29    1  26 1
            30    3   2 1
            31   14  27 1 #Up
            32   26  28 1 #Up
            33   30  31 1
            34   30  32 1
            35   37  38 1
            36   37  36 1
            37   37  49 2
            38   39  38 1 #Up
            39   38  43 1
            40   36  35 2
            41   36  54 1
            42   49  48 1
            43   49  50 1
            44   39  40 1
            45   39  41 1
            46   43  44 2
            47   35  34 1
            48   35  51 1
            49   48  53 2
            50   44  45 1
            51   34  33 1
            52   34  55 1
            53   51  52 1
            54   45  46 1
            55   45  47 2
            56   33  30 1
            57   55  56 1
            58   48  44 1
            59   50  51 2
            60   40  41 1
            61   30  56 1
            62   32  31 1
            63   40  42 1 #Up
            64   56  57 1 #Up
BRACKET     1     8.8900  -20.7200    8.8900  -11.6900
            1    23.5900  -11.6900   23.5900  -20.7200
            1  2
  ORIGINAL  1    1   2   3  21  17  10   6   4   5   8  14  15  27   9  16  20
            1   24  25  12   7  13  18  23  19  11  22  26  28
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52  53  54  55  56  57
            2    25.2700  -17.1500   25.2700  -15.2600
            2    28.0700  -15.2600   28.0700  -17.1500
            2  3
  ORIGINAL  2   29
  REPEAT    2   58  59
///
ENTRY       D02476                      Drug
NAME        Meclocycline (USAN/INN)
FORMULA     C22H21ClN2O8
EXACT_MASS  476.0986
MOL_WEIGHT  476.8637
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: D10AF04
            Chemical structure group: DG00437
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 2013-58-3
            PubChem: 7849531
            LigandBox: D02476
            NIKKAJI: J7.848D
ATOM        33
            1   C1y C    26.8826  -18.6994
            2   C1z C    26.8826  -20.0980
            3   C1y C    28.1414  -18.0001
            4   C1y C    25.7172  -18.0001
            5   C2y C    25.7172  -20.7973
            6   C5x C    28.0948  -20.7973
            7   O1a O    26.8826  -21.4966
            8   C2y C    29.3069  -18.6994
            9   N1c N    28.1414  -15.7615
            10  C1y C    24.5050  -18.6994
            11  C2y C    24.5050  -20.0980
            12  O1a O    25.7172  -22.1959
            13  C2y C    29.3069  -20.0980
            14  O5x O    28.0948  -22.1959
            15  O1a O    30.5190  -18.0001
            16  C1a C    29.3536  -15.0622
            17  C1a C    26.9293  -15.0622
            18  C2y C    23.2930  -18.0001
            19  C5x C    23.2930  -20.7973
            20  C5a C    30.5190  -20.7973
            21  C8y C    22.0809  -18.6994
            22  C2a C    23.2930  -16.2515
            23  C8y C    22.0809  -20.0980
            24  O5x O    23.2930  -22.1959
            25  N1a N    31.7312  -20.0980
            26  O5a O    30.5190  -22.1959
            27  C8y C    20.8687  -18.0001
            28  C8y C    20.8687  -20.7973
            29  C8x C    19.6566  -18.6994
            30  X   Cl   20.8687  -16.6015
            31  C8x C    19.6566  -20.1447
            32  O1a O    20.8687  -22.1959
            33  O1a O    25.7172  -16.2515
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1
            36    4  33 1 #Down
///
ENTRY       D02477                      Drug
NAME        Meclocycline sulfosalicylate (USP);
            Meclan (TN)
FORMULA     C22H21ClN2O8. C7H6O6S
EXACT_MASS  694.0872
MOL_WEIGHT  695.0477
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: D10AF04
            Chemical structure group: DG00437
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 73816-42-9
            PubChem: 7849532
            LigandBox: D02477
            NIKKAJI: J299.460G
ATOM        47
            1   C1y C    22.1486  -18.6713
            2   C1z C    22.1486  -20.0717
            3   C1y C    23.4090  -17.9710
            4   C1y C    20.9816  -17.9710
            5   C2y C    20.9816  -20.7719
            6   C5x C    23.3624  -20.7719
            7   O1a O    22.1486  -21.4722
            8   C2y C    24.5761  -18.6713
            9   N1c N    23.4090  -16.0806
            10  C1y C    19.7678  -18.6713
            11  C2y C    19.7678  -20.0717
            12  O1a O    20.9816  -22.1724
            13  C2y C    24.5761  -20.0717
            14  O5x O    23.3624  -22.1724
            15  O1a O    25.7432  -17.9710
            16  C1a C    24.6228  -15.3804
            17  C1a C    22.1953  -15.3804
            18  C2y C    18.5541  -17.9710
            19  C5x C    18.5541  -20.7719
            20  C5a C    25.7432  -20.7719
            21  C8y C    17.3404  -18.6713
            22  C2a C    18.5541  -16.5706
            23  C8y C    17.3404  -20.0717
            24  O5x O    18.5541  -22.1724
            25  N1a N    26.9569  -20.0717
            26  O5a O    25.7432  -22.1724
            27  C8y C    16.1266  -17.9710
            28  C8y C    16.1266  -20.7719
            29  C8x C    14.9130  -18.6713
            30  X   Cl   16.1266  -16.5706
            31  C8x C    14.9130  -20.1183
            32  O1a O    16.1266  -22.1724
            33  O1a O    20.9816  -16.4306
            34  C8x C    32.8388  -18.9514
            35  C8y C    32.8388  -20.3518
            36  C8x C    34.0516  -21.0520
            37  C8x C    35.2645  -20.3518
            38  C8y C    35.2645  -18.9514
            39  C8y C    34.0516  -18.2511
            40  C6a C    34.0516  -16.8507
            41  O6a O    35.2651  -16.1500
            42  O6a O    32.8395  -16.1508
            43  O1a O    36.4787  -18.2503
            44  S4a S    31.6260  -21.0520
            45  O1d O    30.4113  -21.7523
            46  O1d O    32.3256  -22.2646
            47  O1d O    30.9259  -19.8385
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1
            36    4  33 1 #Down
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 2
            46   38  43 1
            47   35  44 1
            48   44  45 1
            49   44  46 2
            50   44  47 2
///
ENTRY       D02478                      Drug
NAME        Disulfamide (BAN)
FORMULA     C7H9ClN2O4S2
EXACT_MASS  283.9692
MOL_WEIGHT  284.7404
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
EFFICACY    Diuretic
INTERACTION  
DBLINKS     CAS: 671-88-5
            PubChem: 7849533
            LigandBox: D02478
            NIKKAJI: J7.086F
ATOM        16
            1   S4a S    18.7772  -16.6001
            2   C8y C    19.9903  -17.2883
            3   N1a N    17.5581  -15.9118
            4   O3c O    19.4655  -15.3867
            5   O3c O    18.0830  -17.8191
            6   C8y C    20.0020  -18.7057
            7   C8x C    21.2037  -16.5825
            8   C8x C    21.2211  -19.3823
            9   C8y C    22.4225  -17.2824
            10  C8y C    22.4284  -18.6766
            11  S4a S    23.6300  -16.5709
            12  X   Cl   23.6476  -19.3766
            13  N1a N    24.8433  -15.8651
            14  O3c O    22.9300  -15.3693
            15  O3c O    24.3358  -17.7841
            16  C1a C    18.8081  -19.4152
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   11  15 2
            15    9  10 1
            16    6  16 1
///
ENTRY       D02479                      Drug
NAME        Aminothiazole (INN)
FORMULA     C3H4N2S
EXACT_MASS  100.0095
MOL_WEIGHT  100.1423
EFFICACY    Antibacterial
DBLINKS     CAS: 96-50-4
            PubChem: 7849534
            ChEBI: 40782
            PDB-CCD: AMT
            LigandBox: D02479
            NIKKAJI: J3.972A
ATOM        6
            1   C8x C    23.8700  -15.5400
            2   C8x C    24.2200  -16.8700
            3   N5x N    25.6200  -16.8700
            4   C8y C    26.1100  -15.6100
            5   S2x S    24.9900  -14.7700
            6   N1a N    27.4400  -15.2600
BOND        6
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
///
ENTRY       D02480                      Drug
NAME        Diloxanide furoate (USP);
            Diloxanide furoate (TN)
FORMULA     C14H11Cl2NO4
EXACT_MASS  327.0065
MOL_WEIGHT  328.1474
REMARK      Same as: C07637
            ATC code: P01AC01
            Chemical structure group: DG01010
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Dichloroacetamide derivative
DBLINKS     CAS: 3736-81-0
            PubChem: 17396659
            ChEBI: 4601
            LigandBox: D02480
            NIKKAJI: J13.314K
ATOM        21
            1   C8y C    23.5774  -16.3558
            2   C8x C    23.5774  -17.7577
            3   C8x C    22.3691  -15.6518
            4   C8x C    22.3691  -18.4616
            5   C8x C    21.1490  -16.3558
            6   C8y C    21.1490  -17.7577
            7   O7a O    19.9288  -18.4499
            8   C7a C    18.7087  -17.7519
            9   C8y C    17.4945  -18.4558
            10  O6a O    18.7030  -16.3498
            11  C8x C    17.0369  -19.7171
            12  O2x O    16.3682  -17.6053
            13  C8x C    15.6350  -19.7639
            14  C8x C    15.2187  -18.4206
            15  N1c N    24.8156  -15.6440
            16  C5a C    26.0246  -16.3449
            17  C1a C    24.8179  -14.2519
            18  C1c C    27.2134  -15.6613
            19  O5a O    26.0223  -17.7630
            20  X   Cl   28.4074  -16.3537
            21  X   Cl   27.2161  -14.2521
BOND        22
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    5   6 2
            15   13  14 2
            16    1  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
            21   18  20 1
            22   18  21 1
///
ENTRY       D02481                      Drug
NAME        Artemisinin (INN);
            Qing Hau Sau
FORMULA     C15H22O5
EXACT_MASS  282.1467
MOL_WEIGHT  282.3322
SOURCE      Artemisia annua [TAX:35608], Artemisia caruifolia var. apiacea [TAX:262982]
REMARK      Same as: C09538
            ATC code: P01BE01
EFFICACY    Antimalarial
COMMENT     Artemisinin derivative
TARGET      Plasmodium falciparum ATP2C [KO:K01537]
INTERACTION  
DBLINKS     CAS: 63968-64-9
            PubChem: 17396660
            ChEBI: 182445 182769 223316
            LigandBox: D02481
            NIKKAJI: J86.051D
ATOM        20
            1   C1z C    27.8553  -18.0523
            2   C1y C    26.6485  -18.7461
            3   C1y C    29.0737  -18.7577
            4   C1y C    27.8612  -16.6649
            5   O2x O    26.2637  -17.9240
            6   O2x O    25.3426  -18.2331
            7   O7x O    26.6544  -20.1569
            8   C1y C    29.0737  -20.1569
            9   C1x C    30.2746  -18.0581
            10  C1y C    29.0737  -15.9652
            11  C1x C    27.1149  -15.6388
            12  O2x O    26.2696  -16.5307
            13  C1z C    24.9287  -16.8979
            14  C7x C    27.8612  -20.8564
            15  C1a C    30.2805  -20.8507
            16  C1x C    30.2746  -16.6649
            17  C1a C    29.0737  -14.5720
            18  C1x C    25.7158  -15.6096
            19  C1a C    23.5470  -16.8979
            20  O6a O    27.8669  -22.2497
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1 #Up
            19   14  20 2
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1
///
ENTRY       D02482                      Drug
NAME        Artesunate (USAN);
            Artesunic acid;
            Arsumax (TN);
            Artesunate (TN)
FORMULA     C19H28O8
EXACT_MASS  384.1784
MOL_WEIGHT  384.4208
REMARK      ATC code: P01BE03
EFFICACY    Antimalarial
  DISEASE   Malaria [DS:H00361]
COMMENT     Mixture of Pyramax (TN)
            Artemisinin derivative
TARGET      Plasmodium falciparum ATP2C [KO:K01537]
INTERACTION  
DBLINKS     CAS: 88495-63-0
            PubChem: 17396661
            ChEBI: 63918
            PDB-CCD: D95
            LigandBox: D02482
            NIKKAJI: J258.545F
ATOM        27
            1   C1z C    28.7089  -17.0153
            2   C1y C    27.5011  -17.7096
            3   C1y C    29.9283  -17.7212
            4   C1y C    28.7148  -15.6268
            5   O2x O    27.1161  -16.8869
            6   O2x O    26.1942  -17.1963
            7   O2x O    27.5070  -19.1215
            8   C1y C    29.9283  -19.1215
            9   C1x C    31.1302  -17.0212
            10  C1y C    29.9283  -14.9266
            11  C1x C    27.9680  -14.5999
            12  O2x O    27.1219  -15.4925
            13  C1z C    25.7800  -15.8600
            14  C1y C    28.7148  -19.8217
            15  C1a C    31.1361  -19.8160
            16  C1x C    31.1302  -15.6268
            17  C1a C    29.9283  -13.5322
            18  C1x C    26.5677  -14.5710
            19  C1a C    24.3971  -15.8596
            20  O7a O    28.7130  -21.2023
            21  C7a C    27.4794  -21.9127
            22  C1b C    26.2760  -21.2160
            23  C1b C    25.0915  -21.8981
            24  C6a C    23.9008  -21.2086
            25  O6a O    27.4778  -23.3020
            26  O6a O    22.7100  -21.8944
            27  O6a O    23.9024  -19.8032
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1 #Up
            19    8  14 1
            20   10  16 1
            21   13  12 1 #Down
            22   13  18 1
            23   14  20 1 #Down
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 2
            29   24  26 1
            30   24  27 2
///
ENTRY       D02483                      Drug
NAME        Artemether (JAN/USAN/INN)
FORMULA     C16H26O5
EXACT_MASS  298.178
MOL_WEIGHT  298.3746
REMARK      ATC code: P01BE02
            Product (mixture): D02484<JP/US>
EFFICACY    Antimalarial
COMMENT     Artemisinin derivative
TARGET      Plasmodium falciparum ATP2C [KO:K01537]
INTERACTION  
DBLINKS     CAS: 71963-77-4
            PubChem: 17396662
            ChEBI: 195280
            PDB-CCD: D8Z
            LigandBox: D02483
            NIKKAJI: J41.424G
ATOM        21
            1   C1z C    19.5467  -15.4991
            2   C1y C    18.3421  -16.1916
            3   C1y C    20.7628  -16.2032
            4   C1y C    19.5526  -14.1142
            5   O2x O    17.9580  -15.3710
            6   O2x O    17.0386  -15.6795
            7   O2x O    18.3480  -17.5998
            8   C1y C    20.7628  -17.5998
            9   C1x C    21.9615  -15.5049
            10  C1y C    20.7628  -13.4158
            11  C1x C    18.8077  -13.0900
            12  O2x O    17.9639  -13.9803
            13  C1z C    16.6255  -14.3468
            14  C1y C    19.5526  -18.2980
            15  C1a C    21.9674  -18.2923
            16  C1x C    21.9615  -14.1142
            17  C1a C    20.7628  -12.0252
            18  C1x C    17.4111  -13.0609
            19  C1a C    15.2463  -14.3468
            20  O2a O    19.5583  -19.6887
            21  C1a C    18.3413  -20.3979
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1
            19   14  20 1 #Up
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1
            24   20  21 1
///
ENTRY       D02484            Mixture   Drug
NAME        Artemether and lumefantrine;
            Coartem (TN)
FORMULA     C30H32Cl3NO. C16H26O5
EXACT_MASS  825.333
MOL_WEIGHT  827.3148
COMPONENT   Artemether [DR:D02483], Lumefantrine [DR:D03821]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 6419
            ATC code: P01BF01
            Product: D02484<JP/US>
EFFICACY    Antimalarial
  DISEASE   Malaria infections [DS:H00361]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 141204-94-6
            PubChem: 17396663
            LigandBox: D02484
            NIKKAJI: J1.857.386E
ATOM        56
            1   C1z C    18.1300  -21.2800
            2   C1y C    16.9400  -21.9800
            3   C1y C    19.3900  -21.9800
            4   C1y C    18.1300  -19.9500
            5   O2x O    16.5900  -21.2100
            6   O2x O    15.6100  -21.4900
            7   O2x O    16.9400  -23.3800
            8   C1y C    19.3900  -23.3800
            9   C1x C    20.5800  -21.3500
            10  C1y C    19.3900  -19.2500
            11  C1x C    17.4300  -18.9000
            12  O2x O    16.5900  -19.8100
            13  C1z C    15.2600  -20.1600
            14  C1y C    18.1300  -24.0800
            15  C1a C    20.5800  -24.0800
            16  C1x C    20.5800  -19.9500
            17  C1a C    19.3900  -17.8500
            18  C1x C    16.0300  -18.9000
            19  C1a C    13.8600  -20.1600
            20  O2a O    18.1300  -25.4800
            21  C1a C    16.9400  -26.1800
            22  C8y C    26.6502  -22.2214
            23  C8y C    27.1089  -23.5442
            24  C8y C    28.5086  -23.5167
            25  C8y C    28.9150  -22.1770
            26  C2y C    27.7665  -21.3765
            27  C8y C    29.4656  -24.5385
            28  C8x C    30.8291  -24.2206
            29  C8y C    31.2355  -22.8809
            30  C8x C    30.2785  -21.8591
            31  C8x C    25.2753  -21.9573
            32  C8y C    24.3592  -23.0159
            33  C8x C    24.8179  -24.3386
            34  C8x C    26.1927  -24.6028
            35  X   Cl   22.9878  -22.7525
            36  X   Cl   32.5822  -22.5669
            37  C2b C    27.8080  -19.9510
            38  C8y C    29.0267  -19.2938
            39  C8x C    30.2469  -20.0462
            40  C8x C    31.4791  -19.3815
            41  C8y C    31.5196  -17.9821
            42  C8x C    30.2993  -17.2297
            43  C8x C    29.0672  -17.8944
            44  X   Cl   32.7332  -17.3273
            45  C1c C    29.0506  -25.9057
            46  O1a O    27.6878  -26.2232
            47  C1b C    30.0043  -26.9244
            48  N1c N    31.3861  -26.6020
            49  C1b C    32.3298  -27.6097
            50  C1b C    31.7906  -25.2679
            51  C1b C    33.1435  -24.9523
            52  C1b C    34.0688  -25.9402
            53  C1a C    35.4452  -25.6188
            54  C1b C    33.7093  -27.2885
            55  C1b C    34.6858  -28.3322
            56  C1a C    36.0776  -28.0079
BOND        62
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1 #Up
            19   14  20 1 #Up
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1
            24   20  21 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   24  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   25  30 2
            35   22  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   23  34 2
            40   32  35 1
            41   29  36 1
            42   26  37 2
            43   37  38 1
            44   38  39 2
            45   39  40 1
            46   40  41 2
            47   41  42 1
            48   42  43 2
            49   38  43 1
            50   41  44 1
            51   27  45 1
            52   45  46 1
            53   45  47 1
            54   47  48 1
            55   48  49 1
            56   48  50 1
            57   50  51 1
            58   51  52 1
            59   52  53 1
            60   49  54 1
            61   54  55 1
            62   55  56 1
///
ENTRY       D02485                      Drug
NAME        Halofantrine hydrochloride (USAN);
            Halfan (TN)
FORMULA     C26H30Cl2F3NO. HCl
EXACT_MASS  535.1423
MOL_WEIGHT  536.8847
CLASS       Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: P01BX01
            Chemical structure group: DG01021
EFFICACY    Antimalarial
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 36167-63-2
            PubChem: 17396664
            LigandBox: D02485
            NIKKAJI: J321.691H
ATOM        34
            1   X   Cl   41.0900  -12.8100
            2   C8y C    24.3600  -13.9300
            3   C8x C    24.3600  -15.3300
            4   C8y C    25.5724  -16.0300
            5   C8y C    26.7849  -15.3300
            6   C8y C    26.7849  -13.9300
            7   C8x C    25.5724  -13.2300
            8   C8x C    27.9973  -16.0300
            9   C8y C    29.2097  -15.3300
            10  C8y C    29.2097  -13.9300
            11  C8y C    27.9973  -13.2300
            12  C8x C    30.4222  -13.2300
            13  C8x C    30.4222  -11.8300
            14  C8y C    29.2097  -11.1300
            15  C8x C    27.9973  -11.8300
            16  X   Cl   23.1476  -13.2300
            17  X   Cl   25.5724  -17.4298
            18  C1d C    29.2097   -9.7301
            19  X   F    29.2097   -8.3301
            20  X   F    27.7900   -9.7301
            21  X   F    30.5900   -9.7301
            22  C1c C    30.4073  -16.0215
            23  C1b C    31.5956  -15.3355
            24  O1a O    30.4074  -17.4297
            25  C1b C    32.7864  -16.0231
            26  N1c N    33.9760  -15.3363
            27  C1b C    35.1661  -16.0235
            28  C1b C    33.9762  -13.9302
            29  C1b C    36.3562  -15.3365
            30  C1b C    37.5461  -16.0237
            31  C1a C    38.7362  -15.3365
            32  C1b C    35.1690  -13.2415
            33  C1b C    35.1693  -11.8303
            34  C1a C    36.3598  -11.1429
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    2  16 1
            18    4  17 1
            19   14  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   27  29 1
            31   29  30 1
            32   30  31 1
            33   28  32 1
            34   32  33 1
            35   33  34 1
///
ENTRY       D02486                      Drug
NAME        Nitazoxanide (USAN/INN);
            Alinia (TN)
FORMULA     C12H9N3O5S
EXACT_MASS  307.0263
MOL_WEIGHT  307.282
REMARK      ATC code: P01AX11
            Product: D02486<US>
EFFICACY    Antiprotozoal
  DISEASE   Diarrhea caused by Giardia lamblia [DS:H00362]
            Diarrhea caused by Cryptosporidium parvum [DS:H00356]
COMMENT     Treatment of Cryptosporidium parvum and Giardia lamblia
            Salicylanilide derivative
DBLINKS     CAS: 55981-09-4
            PubChem: 17396665
            ChEBI: 189884
            PDB-CCD: NTI
            LigandBox: D02486
            NIKKAJI: J126.294G
ATOM        21
            1   C8y C    16.1700  -19.6000
            2   N1b N    17.3600  -18.9000
            3   C5a C    18.5500  -19.6000
            4   C8y C    19.7400  -18.9000
            5   S2x S    14.9800  -18.7600
            6   C8y C    13.9300  -19.6000
            7   C8x C    14.3500  -20.9300
            8   N5x N    15.7500  -21.0000
            9   N2b N    12.7400  -18.9000 #+
            10  O3a O    11.4100  -19.7400 #-
            11  O3a O    12.7400  -17.5700
            12  O5a O    18.5500  -21.0000
            13  C8y C    19.7400  -17.5000
            14  C8x C    20.9300  -19.6000
            15  C8x C    22.1200  -18.9000
            16  C8x C    22.1200  -17.5000
            17  C8x C    20.9300  -16.8000
            18  O7a O    18.5247  -16.8049
            19  C7a C    18.5189  -15.4003
            20  O6a O    17.3271  -14.7185
            21  C1a C    19.7516  -14.6816
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     1   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    3  12 2
            13    4  13 1
            14    4  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   13  17 2
            19   13  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
///
ENTRY       D02487                      Drug
NAME        Proguanil hydrochloride (JAN/USP);
            Chloroguanide hydrochloride;
            Paludrine (TN)
FORMULA     C11H16ClN5. HCl
EXACT_MASS  289.0861
MOL_WEIGHT  290.1922
CLASS       Antiparasitic
             DG01932  Antifolate, antiprotozoal
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      ATC code: P01BB01
            Chemical structure group: DG01018
            Product (mixture): D02472<JP/US>
EFFICACY    Antimalarial
COMMENT     Biguanide
TARGET      dihydrofolate reductase [KO:K13998]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 637-32-1
            PubChem: 17396666
            LigandBox: D02487
ATOM        18
            1   X   Cl   30.2397  -16.7532
            2   C8x C    16.2400  -16.0300
            3   C8y C    16.2400  -17.4300
            4   C8x C    17.4300  -18.1300
            5   C8x C    18.6200  -17.4300
            6   C8y C    18.6200  -16.0300
            7   C8x C    17.4300  -15.3300
            8   X   Cl   14.9800  -18.1300
            9   N1b N    19.8800  -15.3300
            10  C2c C    21.0700  -16.0300
            11  N1b N    22.2600  -15.3300
            12  N2a N    21.0700  -17.4300
            13  C2c C    23.4500  -16.0300
            14  N1b N    24.7100  -15.3300
            15  N2a N    23.4500  -17.4300
            16  C1c C    25.9000  -16.0300
            17  C1a C    27.0900  -15.3300
            18  C1a C    25.9000  -17.4300
BOND        17
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 1
///
ENTRY       D02489                      Drug
NAME        Benznidazole (USAN/INN);
            benznidazole (TN);
            Radanil (TN);
            Rochagan (TN)
FORMULA     C12H12N4O3
EXACT_MASS  260.0909
MOL_WEIGHT  260.2487
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      ATC code: P01CA02
            Product: D02489<US>
EFFICACY    Antiprotozoal
COMMENT     Nitroimidazole derivative
            Treatment of Chagas' Disease
DBLINKS     CAS: 22994-85-0
            PubChem: 17396667
            ChEBI: 133833
            LigandBox: D02489
            NIKKAJI: J2.765K
ATOM        19
            1   C8x C    30.1000  -11.4800
            2   C8y C    30.1000  -12.8800
            3   C8x C    31.3124  -13.5800
            4   C8x C    32.5249  -12.8800
            5   C8x C    32.5249  -11.4800
            6   C8x C    31.3124  -10.7800
            7   C1b C    28.8876  -13.5800
            8   N1b N    27.6921  -12.8896
            9   C5a C    26.5047  -13.5751
            10  C1b C    25.3135  -12.8871
            11  N4y N    24.1240  -13.5738
            12  O5a O    26.5045  -14.9798
            13  C8y C    22.9990  -12.7388
            14  N5x N    21.8597  -13.5524
            15  C8x C    22.2814  -14.8874
            16  C8x C    23.6814  -14.8988
            17  N2b N    23.0118  -11.3401 #+
            18  O3a O    24.5244  -10.3634 #-
            19  O3a O    21.8194  -10.6369
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 1
            20   17  19 2
///
ENTRY       D02490                      Drug
NAME        Tylosin (USP/INN);
            TS;
            Tylan (TN)
FORMULA     C46H77NO17
EXACT_MASS  915.5192
MOL_WEIGHT  916.1001
SEQUENCE    0 Mtk  1 Mtd  2 Mtd  3 Man  4 Mte  5 Etk  6 Mtk  7 Man
  TYPE      PK
SOURCE      Streptomyces fradiae [TAX:1906]
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Same as: C01457
            Chemical structure group: DG01436
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1401-69-0
            PubChem: 7849535
            ChEBI: 17658
            PDB-CCD: TYK
            LigandBox: D02490
            NIKKAJI: J58.426F
ATOM        64
            1   C2x C    16.8389  -11.7742
            2   C2x C    16.8389  -13.1787
            3   C1x C    19.2969  -13.1787
            4   C1y C    19.2969  -11.7742
            5   C5x C    18.0328  -11.0720
            6   C1y C    19.2969  -15.9877
            7   C1y C    20.4907  -15.2855
            8   C1y C    20.4907  -13.8810
            9   C2y C    15.6451  -13.8810
            10  C2x C    15.6451  -15.2855
            11  C7x C    16.8389  -17.3922
            12  C1x C    18.0328  -18.0944
            13  C1y C    19.2969  -17.3922
            14  C1y C    14.3811  -15.9877
            15  C1y C    14.3811  -17.3922
            16  O7x O    15.6451  -18.0944
            17  O6a O    16.8389  -15.9877
            18  O1a O    20.4907  -18.0944
            19  O2a O    21.6845  -15.9877
            20  C1b C    21.6845  -13.1787
            21  C4a C    22.8784  -13.8810
            22  O4a O    24.0722  -13.1787
            23  C1a C    20.4907  -11.0720
            24  O5x O    18.0328   -9.6675
            25  C1a C    14.4513  -13.1787
            26  C1b C    13.1873  -15.2855
            27  O2a O    11.9232  -15.9877
            28  C1y C    10.7294  -15.2152
            29  O2x O    10.7294  -13.8107
            30  C1y C     9.5356  -13.1085
            31  C1y C     8.2715  -13.8107
            32  C1y C     8.2715  -15.2152
            33  C1y C     9.5356  -15.9175
            34  C1b C    13.1873  -18.0944
            35  C1a C    11.9934  -17.3922
            36  C1a C    18.1030  -15.2855
            37  C1a C     9.5356  -11.7040
            38  O1a O     7.0777  -13.1085
            39  O2a O     7.0777  -15.9175
            40  C1a C     5.8839  -15.2152
            41  O2a O     9.5356  -17.3220
            42  C1a C     8.3418  -18.0242
            43  C1y C    22.8784  -16.6900
            44  C1y C    22.8784  -18.0944
            45  C1y C    24.0722  -18.7967
            46  C1y C    25.3362  -18.0944
            47  C1y C    25.3362  -16.6900
            48  O2x O    24.0722  -15.9877
            49  O1a O    21.6845  -18.7967
            50  O2a O    26.5300  -18.7967
            51  C1a C    26.5300  -15.9877
            52  N1c N    24.0722  -20.2013
            53  C1a C    22.8784  -20.9035
            54  C1a C    25.2660  -20.9035
            55  C1y C    27.7941  -19.4990
            56  C1x C    27.7941  -20.9035
            57  C1z C    28.9879  -21.6058
            58  C1y C    30.1817  -20.9035
            59  C1y C    30.1817  -19.4990
            60  O2x O    28.9879  -18.7967
            61  C1a C    31.3755  -18.7967
            62  C1a C    29.9710  -22.5889
            63  O1a O    28.1452  -22.7294
            64  O1a O    31.3755  -21.6058
BOND        67
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     2   9 1
            9     9  10 2
            10   11  12 1
            11   12  13 1
            12   13   6 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   11  17 2
            18   13  18 1 #Down
            19    7  19 1 #Down
            20    8  20 1 #Down
            21   20  21 1
            22   21  22 2
            23    4  23 1 #Down
            24    5  24 2
            25    9  25 1
            26   14  26 1 #Up
            27   26  27 1
            28   28  27 1 #Up
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   28  33 1
            35   15  34 1 #Down
            36   34  35 1
            37    6  36 1 #Down
            38   30  37 1 #Up
            39   31  38 1 #Down
            40   32  39 1 #Down
            41   39  40 1
            42   33  41 1 #Down
            43   41  42 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   43  48 1
            50   44  49 1 #Up
            51   46  50 1 #Up
            52   47  51 1 #Down
            53   43  19 1 #Down
            54   45  52 1 #Down
            55   52  53 1
            56   52  54 1
            57   55  50 1 #Down
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   55  60 1
            64   59  61 1 #Up
            65   57  62 1 #Up
            66   57  63 1 #Down
            67   58  64 1 #Down
///
ENTRY       D02491                      Drug
NAME        Meglumine antimonate;
            Glucantime (TN)
FORMULA     C7H17NO5. SbO3. H
EXACT_MASS  365.0071
MOL_WEIGHT  365.9797
REMARK      ATC code: P01CB01
EFFICACY    Antiparasitic
COMMENT     Antimony compound
            Treatment of cutaneous leishmaniasis
DBLINKS     CAS: 133-51-7
            PubChem: 17396668
            LigandBox: D02491
            NIKKAJI: J778.748K
ATOM        17
            1   C1a C    14.8136  -16.5402
            2   N1b N    16.0247  -15.8414
            3   C1b C    17.2359  -16.5402
            4   C1c C    18.4470  -15.8414
            5   C1c C    19.6582  -16.5402
            6   C1c C    20.8694  -15.8414
            7   C1c C    22.0805  -16.5402
            8   C1b C    23.2916  -15.8880
            9   O1a O    24.5029  -16.5867
            10  O1a O    18.4470  -14.4440
            11  O1a O    19.6582  -17.9377
            12  O1a O    20.8694  -14.4440
            13  O1a O    22.0805  -17.9842
            14  Z   Sb   28.6299  -16.7299 #-
            15  O0  O    29.8423  -17.4299
            16  O0  O    27.4175  -17.4299
            17  O0  O    28.6299  -15.3300
BOND        15
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     8   9 1
            5     4   5 1
            6     4  10 1 #Down
            7     2   3 1
            8     5  11 1 #Down
            9     5   6 1
            10    6  12 1 #Down
            11    1   2 1
            12    7  13 1 #Up
            13   14  15 2
            14   14  16 2
            15   14  17 2
///
ENTRY       D02492                      Drug
NAME        Tilmicosin (USP/INN);
            TMS;
            Micotil (TN)
FORMULA     C46H80N2O13
EXACT_MASS  868.566
MOL_WEIGHT  869.133
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01435
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 108050-54-0
            PubChem: 7849536
            LigandBox: D02492
            NIKKAJI: J410.842F
ATOM        61
            1   C2x C    20.5100  -12.1100
            2   C2x C    20.5100  -13.4400
            3   C2y C    19.3200  -14.0700
            4   C1x C    22.7500  -13.4400
            5   C1a C    21.6300  -15.4000
            6   C1x C    21.6300  -17.9900
            7   C1y C    22.7500  -17.2900
            8   C1y C    22.7500  -16.0300
            9   O6a O    20.5100  -16.0300
            10  C2x C    19.3200  -15.4000
            11  C1y C    18.2700  -16.0300
            12  C1y C    18.2700  -17.3600
            13  O7x O    19.3900  -17.9900
            14  C7x C    20.5100  -17.3600
            15  C1y C    23.8700  -14.0700
            16  C1y C    23.8700  -15.4000
            17  C1b C    24.9900  -13.4400
            18  C1b C    26.1100  -14.1400
            19  C5x C    21.6300  -11.4800
            20  C1y C    22.7500  -12.1800
            21  O5x O    21.6300  -10.2200
            22  C1b C    17.1500  -17.9900
            23  O1a O    23.8700  -17.9900
            24  C1y C    22.7500  -20.0900
            25  C1y C    22.7500  -21.3500
            26  C1y C    23.9400  -21.9800
            27  C1y C    25.0600  -21.3500
            28  C1y C    25.0600  -20.0900
            29  O2x O    23.9400  -19.3900
            30  O1a O    26.1800  -21.9800
            31  N1c N    23.9400  -23.3100
            32  C1a C    22.8200  -23.9400
            33  C1a C    25.0600  -23.9400
            34  C1a C    21.6300  -19.3900
            35  O1a O    21.6300  -21.9800
            36  O2a O    27.0900  -18.0600
            37  C1a C    23.8700  -11.4800
            38  C1a C    17.1500  -19.3200
            39  C1b C    17.0800  -15.4000
            40  O2a O    15.9600  -16.0300
            41  C1y C    14.8400  -15.4000
            42  C1y C    14.8400  -14.1400
            43  C1y C    13.7200  -13.4400
            44  C1y C    12.6000  -14.1400
            45  C1y C    12.6000  -15.4000
            46  O2x O    13.7200  -16.0300
            47  C1a C    11.4800  -16.1000
            48  O1a O    11.4800  -13.4400
            49  O2a O    13.7200  -12.1800
            50  C1a C    12.6000  -11.5500
            51  O2a O    15.9600  -13.4400
            52  C1a C    15.9600  -12.1800
            53  C1a C    18.2000  -13.4400
            54  N1y N    27.2300  -13.4400
            55  C1x C    28.3500  -14.1400
            56  C1y C    29.4700  -13.5100
            57  C1x C    29.4700  -12.1800
            58  C1y C    28.3500  -11.5500
            59  C1x C    27.2300  -12.1800
            60  C1a C    30.5900  -14.1400
            61  C1a C    28.3500  -10.2200
BOND        64
            1    14   9 2
            2    26  31 1 #Up
            3     1   2 2
            4    31  32 1
            5     2   3 1
            6    31  33 1
            7    14   6 1
            8    24  34 1 #Up
            9    15  16 1
            10   25  35 1 #Down
            11   18  17 1
            12   28  36 1 #Up
            13   16  36 1 #Down
            14   15  17 1 #Down
            15   20  37 1 #Down
            16    6   7 1
            17   22  38 1
            18    7   8 1
            19   11  39 1 #Up
            20    8   5 1 #Down
            21   39  40 1
            22    3  10 2
            23   41  40 1 #Down
            24   19  20 1
            25   19  21 2
            26    4  20 1
            27   12  22 1 #Down
            28    8  16 1
            29   41  42 1
            30   42  43 1
            31   43  44 1
            32   44  45 1
            33   45  46 1
            34   46  41 1
            35    7  23 1 #Down
            36   45  47 1 #Down
            37   15   4 1
            38   44  48 1 #Up
            39   19   1 1
            40   43  49 1 #Up
            41   49  50 1
            42   10  11 1
            43   42  51 1 #Up
            44   11  12 1
            45   51  52 1
            46   12  13 1
            47    3  53 1
            48   24  25 1
            49   18  54 1
            50   25  26 1
            51   26  27 1
            52   27  28 1
            53   28  29 1
            54   29  24 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  54 1
            61   13  14 1
            62   56  60 1 #Down
            63   27  30 1 #Down
            64   58  61 1 #Down
///
ENTRY       D02493                      Drug
NAME        Tilmicosin phosphate (USAN);
            TP
FORMULA     C46H80N2O13. H3PO4
EXACT_MASS  966.5429
MOL_WEIGHT  967.1282
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01435
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 137330-13-3
            PubChem: 7849537
            LigandBox: D02493
ATOM        66
            1   O1c O    21.9800  -17.0100
            2   P1b P    23.3800  -17.0100
            3   O1c O    24.7800  -17.0100
            4   O1c O    23.3800  -18.4100
            5   O1c O    23.3800  -15.6100
            6   C2x C    12.7400  -10.6400
            7   C2x C    12.7400  -11.9700
            8   C2y C    11.5500  -12.6000
            9   C1x C    14.9800  -11.9700
            10  C1a C    13.8600  -13.9300
            11  C1x C    13.8600  -16.5200
            12  C1y C    14.9800  -15.8200
            13  C1y C    14.9800  -14.5600
            14  O6a O    12.7400  -14.5600
            15  C2x C    11.5500  -13.9300
            16  C1y C    10.5000  -14.5600
            17  C1y C    10.5000  -15.8900
            18  O7x O    11.6200  -16.5200
            19  C7x C    12.7400  -15.8900
            20  C1y C    16.1000  -12.6000
            21  C1y C    16.1000  -13.9300
            22  C1b C    17.2200  -11.9700
            23  C1b C    18.3400  -12.6700
            24  C5x C    13.8600  -10.0100
            25  C1y C    14.9800  -10.7100
            26  O5x O    13.8600   -8.7500
            27  C1b C     9.3800  -16.5200
            28  O1a O    16.1000  -16.5200
            29  C1y C    14.9800  -18.6200
            30  C1y C    14.9800  -19.8800
            31  C1y C    16.1700  -20.5100
            32  C1y C    17.2900  -19.8800
            33  C1y C    17.2900  -18.6200
            34  O2x O    16.1700  -17.9200
            35  O1a O    18.4100  -20.5100
            36  N1c N    16.1700  -21.8400
            37  C1a C    15.0500  -22.4700
            38  C1a C    17.2900  -22.4700
            39  C1a C    13.8600  -17.9200
            40  O1a O    13.8600  -20.5100
            41  O2a O    19.3200  -16.5900
            42  C1a C    16.1000  -10.0100
            43  C1a C     9.3800  -17.8500
            44  C1b C     9.3100  -13.9300
            45  O2a O     8.1900  -14.5600
            46  C1y C     7.0700  -13.9300
            47  C1y C     7.0700  -12.6700
            48  C1y C     5.9500  -11.9700
            49  C1y C     4.8300  -12.6700
            50  C1y C     4.8300  -13.9300
            51  O2x O     5.9500  -14.5600
            52  C1a C     3.7100  -14.6300
            53  O1a O     3.7100  -11.9700
            54  O2a O     5.9500  -10.7100
            55  C1a C     4.8300  -10.0800
            56  O2a O     8.1900  -11.9700
            57  C1a C     8.1900  -10.7100
            58  C1a C    10.4300  -11.9700
            59  N1y N    19.4600  -11.9700
            60  C1x C    20.5800  -12.6700
            61  C1y C    21.7000  -12.0400
            62  C1x C    21.7000  -10.7100
            63  C1y C    20.5800  -10.0800
            64  C1x C    19.4600  -10.7100
            65  C1a C    22.8200  -12.6700
            66  C1a C    20.5800   -8.7500
BOND        68
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5    19  14 2
            6    31  36 1 #Up
            7     6   7 2
            8    36  37 1
            9     7   8 1
            10   36  38 1
            11   19  11 1
            12   29  39 1 #Up
            13   20  21 1
            14   30  40 1 #Down
            15   23  22 1
            16   33  41 1 #Up
            17   21  41 1 #Down
            18   20  22 1 #Down
            19   25  42 1 #Down
            20   11  12 1
            21   27  43 1
            22   12  13 1
            23   16  44 1 #Up
            24   13  10 1 #Down
            25   44  45 1
            26    8  15 2
            27   46  45 1 #Down
            28   24  25 1
            29   24  26 2
            30    9  25 1
            31   17  27 1 #Down
            32   13  21 1
            33   46  47 1
            34   47  48 1
            35   48  49 1
            36   49  50 1
            37   50  51 1
            38   51  46 1
            39   12  28 1 #Down
            40   50  52 1 #Down
            41   20   9 1
            42   49  53 1 #Up
            43   24   6 1
            44   48  54 1 #Up
            45   54  55 1
            46   15  16 1
            47   47  56 1 #Up
            48   16  17 1
            49   56  57 1
            50   17  18 1
            51    8  58 1
            52   29  30 1
            53   23  59 1
            54   30  31 1
            55   31  32 1
            56   32  33 1
            57   33  34 1
            58   34  29 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  59 1
            65   18  19 1
            66   61  65 1 #Down
            67   32  35 1 #Down
            68   63  66 1 #Down
///
ENTRY       D02494                      Drug
NAME        Miltefosine (INN);
            Impavido (TN)
FORMULA     C21H46NO4P
EXACT_MASS  407.3164
MOL_WEIGHT  407.568
REMARK      ATC code: P01CX04
            Product: D02494<US>
EFFICACY    Antiprotozoal
  DISEASE   Leishmaniasis [DS:H00359]
DBLINKS     CAS: 58066-85-6
            PubChem: 17396669
            ChEBI: 75283
            LigandBox: D02494
            NIKKAJI: J401.162G
ATOM        27
            1   C1b C    28.4392  -16.3538
            2   C1b C    27.1827  -17.0519
            3   C1b C    29.6259  -17.0519
            4   O2b O    25.9960  -16.4236
            5   C1a C    30.8823  -16.3538
            6   P1b P    24.8093  -17.1217
            7   O2b O    23.6226  -16.4236
            8   O1c O    24.8093  -15.7256 #-
            9   O1c O    24.8093  -18.5178
            10  C1b C    22.3662  -17.1217
            11  C1b C    21.1795  -16.4236
            12  N1d N    19.9928  -17.1217 #+
            13  C1a C    18.7803  -17.8217
            14  C1a C    20.7167  -18.3643
            15  C1a C    19.3072  -15.9450
            16  C1b C    28.4392  -16.3538
            17  C1b C    27.1827  -17.0519
            18  C1b C    28.4392  -16.3538
            19  C1b C    27.1827  -17.0519
            20  C1b C    28.4392  -16.3538
            21  C1b C    27.1827  -17.0519
            22  C1b C    28.4392  -16.3538
            23  C1b C    27.1827  -17.0519
            24  C1b C    28.4392  -16.3538
            25  C1b C    27.1827  -17.0519
            26  C1b C    28.4392  -16.3538
            27  C1b C    27.1827  -17.0519
BOND        26
            1     3   5 1
            2     4   6 1
            3     6   7 1
            4     6   8 1
            5     6   9 2
            6     7  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   12  14 1
            11   12  15 1
            12    1   2 1
            13    1   3 1
            14   16  17 1
            15    2  16 1
            16   18  19 1
            17   17  18 1
            18   20  21 1
            19   19  20 1
            20   22  23 1
            21   21  22 1
            22   24  25 1
            23   23  24 1
            24   26  27 1
            25   25  26 1
            26   27   4 1
BRACKET     1    27.0200  -17.9900   27.0200  -15.8900
            1    28.4900  -15.9600   28.4900  -18.0600
            1  7
  ORIGINAL  1    1   2
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D02495                      Drug
NAME        Valganciclovir (INN)
FORMULA     C14H22N6O5
EXACT_MASS  354.1652
MOL_WEIGHT  354.3617
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      ATC code: J05AB14
            Chemical structure group: DG00649
            Product (DG00649): D03256<JP/US>
EFFICACY    Antiviral, DNA polymerase ihibitor
COMMENT     Active form of prodrug: Ganciclovir [DR:D00333]
            Acyclovir type
TARGET      HCMV DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 175865-60-8
            PubChem: 47205808
            ChEBI: 63635
            PDB-CCD: F9E
            LigandBox: D02495
ATOM        25
            1   C8y C    25.9159  -13.2779
            2   C8y C    25.9037  -11.8862
            3   N4y N    24.6925  -13.8432
            4   N4x N    27.2142  -13.9737
            5   N5x N    24.5569  -11.5468
            6   C8y C    27.0457  -11.1204
            7   C8x C    23.7876  -12.7095
            8   C8y C    28.3556  -13.2037
            9   N5x N    28.3394  -11.7424
            10  O5x O    27.0335   -9.7288
            11  N1a N    29.6498  -13.8297
            12  C1b C    24.6925  -15.2432
            13  O2a O    23.4862  -15.9399
            14  C1c C    22.3078  -15.2597
            15  C1b C    21.1120  -15.9503
            16  C1b C    22.3076  -13.8602
            17  O7a O    19.9247  -15.2650
            18  C7a C    18.7336  -15.9531
            19  C1c C    17.5439  -15.2664
            20  C1c C    16.3540  -15.9538
            21  O1a O    21.1119  -13.1699
            22  O6a O    18.7337  -17.3598
            23  C1a C    15.1637  -15.2667
            24  C1a C    16.3541  -17.3598
            25  N1a N    17.5435  -13.8603
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    5   7 2
            12    8   9 2
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  21 1
            23   18  22 2
            24   20  23 1
            25   20  24 1
            26   19  25 1 #Down
///
ENTRY       D02496                      Drug
NAME        Methisazone (USAN);
            Metisazone (INN);
            Marboran
FORMULA     C10H10N4OS
EXACT_MASS  234.0575
MOL_WEIGHT  234.2776
REMARK      ATC code: J05AA01
EFFICACY    Antiviral
COMMENT     Thiosemicarbazones
DBLINKS     CAS: 1910-68-5
            PubChem: 17396670
            LigandBox: D02496
            NIKKAJI: J9.535D
ATOM        16
            1   C8y C    25.6900  -18.1300
            2   C8y C    25.6900  -16.7300
            3   C2y C    24.3600  -18.5500
            4   C8x C    26.8800  -18.8300
            5   N1y N    24.3600  -16.2400
            6   C8x C    26.8800  -16.0300
            7   C5x C    23.5200  -17.4300
            8   C8x C    28.1400  -18.1300
            9   C8x C    28.1400  -16.7300
            10  O5x O    22.1900  -17.4300
            11  N2b N    24.3600  -19.9500
            12  N1b N    23.1000  -20.5800
            13  C2c C    21.9800  -19.9500
            14  N1a N    20.7900  -20.5800
            15  S0  S    21.9800  -18.4800
            16  C1a C    23.9400  -14.9100
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     5   7 1
            10    8   9 1
            11    7  10 2
            12    3  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    5  16 1
///
ENTRY       D02497                      Drug
NAME        Fosamprenavir (INN)
FORMULA     C25H36N3O9PS
EXACT_MASS  585.191
MOL_WEIGHT  585.6068
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J05AE07
            Chemical structure group: DG00656
            Product (DG00656): D02867<JP> D03835<US>
EFFICACY    Antiviral, HIV protease inhibitor
COMMENT     Active form of prodrug: Amprenavir [DR:D00894]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 226700-79-4
            PubChem: 17396671
            ChEBI: 82941
            LigandBox: D02497
            NIKKAJI: J1.972.383F
ATOM        39
            1   N1c N    16.3800   -7.8400
            2   C1b C    15.2600   -7.1400
            3   S4a S    17.9200   -7.1400
            4   C1c C    14.0700   -7.8400
            5   C8y C    19.3200   -7.8400
            6   C1c C    12.8800   -7.1400
            7   N1b N    11.7600   -7.8400
            8   C7a C    10.5700   -7.1400
            9   O7a O     9.3800   -7.8400
            10  O6a O    10.5700   -5.8100
            11  C1y C     8.1900   -7.2100
            12  C8x C    19.3200   -9.2400
            13  C8x C    20.5100   -9.8700
            14  C8y C    21.6300   -9.2400
            15  C8x C    21.6300   -7.8400
            16  C8x C    20.5100   -7.1400
            17  N1a N    22.8900   -9.9400
            18  O2b O    14.0700   -9.8700
            19  P1b P    12.8800  -10.6400
            20  O1c O    11.7600  -11.2700
            21  O3c O    16.9400   -6.2300
            22  O3c O    18.8300   -6.2300
            23  O1c O    13.5800  -11.8300
            24  O1c O    12.1800   -9.4500
            25  C1x C     8.1900   -5.8800
            26  C1x C     6.9300   -7.6300
            27  C1x C     6.0900   -6.5800
            28  O2x O     6.9300   -5.4600
            29  C1b C    16.3577   -9.2370
            30  C1c C    17.5765   -9.9669
            31  C1a C    18.8063   -9.2830
            32  C1a C    17.5543  -11.3399
            33  C1b C    12.8612   -5.7401
            34  C8y C    14.0780   -5.0156
            35  C8x C    15.3039   -5.7014
            36  C8x C    16.5068   -4.9850
            37  C8x C    16.4878   -3.5852
            38  C8x C    15.2619   -2.8993
            39  C8x C    14.0590   -3.6157
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10   11   9 1 #Up
            11    5  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16    5  16 1
            17   14  17 1
            18    4  18 1 #Up
            19   18  19 1
            20   19  20 1
            21    3  21 2
            22    3  22 2
            23   19  23 1
            24   19  24 2
            25   11  25 1
            26   11  26 1
            27   26  27 1
            28   27  28 1
            29   25  28 1
            30    1  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 1
            34    6  33 1 #Up
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   34  39 1
///
ENTRY       D02498            Mixture   Drug
NAME        Lopinavir and ritonavir;
            Kaletra (TN)
  ABBR      LPV/r
FORMULA     C37H48N6O5S2. C37H48N4O5
EXACT_MASS  1348.6752
MOL_WEIGHT  1349.745
COMPONENT   Lopinavir [DR:D01425], Ritnavir [DR:D00427]
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AR10
            Product: D02498<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 369372-47-4
            PubChem: 17396672
            ChEBI: 145924
            LigandBox: D02498
ATOM        96
            1   C1c C    33.1595  -13.2660
            2   C1b C    33.1667  -14.6594
            3   C1b C    34.3723  -12.5730
            4   N1b N    31.9539  -12.5803
            5   C8y C    34.1485  -15.6485
            6   C1c C    35.5778  -13.2589
            7   C5a C    30.7482  -13.2734
            8   C1c C    36.7763  -12.5660
            9   O1a O    35.5851  -14.6522
            10  C1c C    29.5429  -12.5875
            11  O5a O    30.7482  -14.6666
            12  C1b C    36.7763  -11.1654
            13  N1b N    37.9817  -13.2516
            14  N1b N    28.3301  -13.2805
            15  C1c C    29.5355  -10.7691
            16  C8y C    35.5632  -10.4651
            17  C7a C    39.1944  -12.5586
            18  C5a C    27.1244  -12.5947
            19  C1a C    30.7482  -10.0688
            20  C1a C    28.3228  -10.0688
            21  C8x C    35.5632   -9.0720
            22  C8x C    34.3650  -11.1725
            23  O7a O    40.4002  -13.2445
            24  O6a O    39.1869  -11.1581
            25  N1c N    25.9261  -13.2878
            26  O5a O    27.1244  -11.1943
            27  C8x C    34.3578   -8.3790
            28  C8x C    33.1523  -10.4722
            29  C1b C    41.6057  -12.5515
            30  C1b C    24.7204  -12.6021
            31  C1a C    25.9261  -14.6811
            32  C8x C    33.1523   -9.0791
            33  C8y C    42.8111  -13.2372
            34  C8y C    23.5077  -13.2949
            35  C8x C    42.8741  -14.6306
            36  S2x S    44.1396  -12.8184
            37  N5x N    22.1649  -12.9341
            38  C8x C    23.5099  -14.6882
            39  N5x N    44.1251  -15.0636
            40  C8x C    44.9479  -13.9448
            41  C8y C    21.3927  -14.1035
            42  S2x S    22.2734  -15.1864
            43  C1c C    19.9994  -14.0990
            44  C1a C    19.2485  -12.9293
            45  C1a C    19.3640  -15.3477
            46  C8x C    35.5479  -15.6485
            47  C8x C    33.4488  -16.8604
            48  C8x C    34.1485  -18.0723
            49  C8x C    35.5479  -18.0723
            50  C8x C    36.2476  -16.8604
            51  C8x C    29.3761  -24.4774
            52  C8x C    28.6867  -25.6808
            53  C8x C    27.2998  -25.6851
            54  C8x C    26.6024  -24.4864
            55  C8y C    27.2920  -23.2830
            56  C8x C    28.6788  -23.2786
            57  C1b C    26.5914  -22.0787
            58  C8y C    36.2179  -20.6854
            59  O2a O    35.0145  -19.9887
            60  C1b C    33.8113  -20.6854
            61  C5a C    32.6080  -19.9887
            62  N1b N    31.4046  -20.6854
            63  C1c C    30.2013  -19.9887
            64  C1c C    28.9981  -20.6854
            65  C1b C    27.7947  -19.9887
            66  C1c C    26.5914  -20.6854
            67  N1b N    25.3881  -19.9887
            68  C5a C    24.1849  -20.6854
            69  C1c C    22.9816  -19.9887
            70  N1y N    21.7783  -20.6854
            71  C8y C    37.4228  -19.9916
            72  C8x C    38.6261  -20.6882
            73  C8x C    38.6244  -22.0787
            74  C8x C    37.4194  -22.7725
            75  C8y C    36.2162  -22.0758
            76  C1a C    37.4245  -18.5983
            77  C1a C    35.0088  -22.7710
            78  O5a O    32.6080  -18.5955
            79  C1b C    30.2013  -18.5955
            80  C8y C    28.9949  -17.8988
            81  C8x C    27.7966  -18.5948
            82  C8x C    26.5901  -17.8981
            83  C8x C    26.5901  -16.5049
            84  C8x C    27.7966  -15.8082
            85  C8x C    29.0033  -16.5049
            86  O1a O    29.0028  -22.0751
            87  O5a O    24.1849  -22.0787
            88  C1c C    22.9816  -18.1782
            89  C1a C    21.7750  -17.4816
            90  C1a C    24.1883  -17.4816
            91  C1x C    21.7800  -22.0758
            92  C1x C    20.5766  -22.7725
            93  C1x C    19.3717  -22.0787
            94  N1x N    19.3700  -20.6882
            95  C5x C    20.5732  -19.9916
            96  O5x O    20.5718  -18.5983
BOND        102
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   18  26 2
            26   21  27 1
            27   22  28 2
            28   23  29 1
            29   25  30 1
            30   25  31 1
            31   27  32 2
            32   29  33 1
            33   30  34 1
            34   33  35 2
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   36  40 1
            40   37  41 2
            41   38  42 1
            42   41  43 1
            43   43  44 1
            44   43  45 1
            45   28  32 1
            46   39  40 2
            47   41  42 1
            48    5  46 1
            49    5  47 2
            50   47  48 1
            51   48  49 2
            52   49  50 1
            53   46  50 2
            54   71  72 1
            55   72  73 2
            56   73  74 1
            57   74  75 2
            58   75  58 1
            59   62  63 1
            60   71  76 1
            61   75  77 1
            62   63  64 1
            63   61  78 2
            64   55  57 1
            65   63  79 1 #Down
            66   64  65 1
            67   79  80 1
            68   51  52 2
            69   65  66 1
            70   52  53 1
            71   66  67 1
            72   58  59 1
            73   80  81 2
            74   81  82 1
            75   82  83 2
            76   83  84 1
            77   84  85 2
            78   85  80 1
            79   64  86 1 #Up
            80   66  57 1 #Down
            81   67  68 1
            82   53  54 2
            83   68  87 2
            84   68  69 1
            85   69  88 1 #Up
            86   59  60 1
            87   88  89 1
            88   69  70 1
            89   88  90 1
            90   54  55 1
            91   60  61 1
            92   55  56 2
            93   61  62 1
            94   56  51 1
            95   70  91 1
            96   91  92 1
            97   92  93 1
            98   93  94 1
            99   94  95 1
            100  95  70 1
            101  58  71 2
            102  95  96 2
///
ENTRY       D02499                      Drug
NAME        Enfuvirtide (USAN/INN);
            Fuzeon (TN)
  ABBR      EFV, T-20
FORMULA     C204H301N51O64
EXACT_MASS  4489.1866
MOL_WEIGHT  4491.876
SEQUENCE    Ac-Tyr Thr Ser Leu Ile His Ser Leu Ile Glu Glu Ser Gln Asn Gln Gln
            Glu Lys Asn Glu Gln Glu Leu Leu Glu Leu Asp Lys Trp Ala Ser Leu
            Trp Asn Trp Phe-NH2
  TYPE      Peptide
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      ATC code: J05AX07
            Product: D02499<US>
EFFICACY    Antiviral, HIV-1 gp41 fusion inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 gp41 [KO:K24801]
INTERACTION  
DBLINKS     CAS: 159519-65-0
            PubChem: 17396673
            ChEBI: 608828
            NIKKAJI: J2.173.441A
///
ENTRY       D02500                      Drug
NAME        Imiquimod (JAN/USP/INN);
            Aldara (TN);
            Zyclara (TN)
  ABBR      IQM
FORMULA     C14H16N4
EXACT_MASS  240.1375
MOL_WEIGHT  240.3036
REMARK      Therapeutic category: 6290
            ATC code: D06BB10
            Product: D02500<JP/US>
EFFICACY    Antiviral, Immunomodulator, Toll-like receptor agonist
  DISEASE   Actinic keratosis [DS:H02429]
            Basal cell carcinoma [DS:H00029]
            Genital warts [DS:H01418]
TARGET      TLR7 [HSA:51284] [KO:K05404]
DBLINKS     CAS: 99011-02-6
            PubChem: 17396674
            PDB-CCD: 6T0
            LigandBox: D02500
            NIKKAJI: J501.447F
ATOM        18
            1   C8y C    24.0293  -16.9272
            2   C8y C    24.0236  -15.5377
            3   N4y N    22.7098  -17.3632
            4   C8y C    25.2386  -17.6247
            5   N5x N    22.7039  -15.1133
            6   C8y C    25.2386  -14.8400
            7   C8x C    21.8842  -16.2353
            8   C1b C    22.6922  -18.9793
            9   C8y C    26.4361  -16.9272
            10  N5x N    26.4361  -15.5377
            11  N1a N    25.2386  -13.4506
            12  C1c C    21.5761  -19.6886
            13  C1a C    20.4482  -18.9851
            14  C1a C    21.5819  -21.0799
            15  C8x C    25.2422  -18.9858
            16  C8x C    27.6759  -17.6394
            17  C8x C    27.6796  -19.0554
            18  C8x C    26.4964  -19.7428
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12   12  13 1
            13    5   7 2
            14    9  10 2
            15   12  14 1
            16    4  15 1
            17    9  16 1
            18   16  17 2
            19   17  18 1
            20   18  15 2
///
ENTRY       D02501                      Drug
NAME        Caspofungin acetate (JAN/USAN);
            Cancidas (TN)
FORMULA     C52H88N10O15. (C2H4O2)2
EXACT_MASS  1212.6853
MOL_WEIGHT  1213.417
REMARK      Therapeutic category: 6179
            ATC code: J02AX04
            Chemical structure group: DG00636
            Product (DG00636): D02501<JP/US>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
  DISEASE   Candidemia [DS:H00363]
            Aspergillosis [DS:H01328]
COMMENT     Echinocandins
TARGET      beta-1,3-glucan synthase [KO:K00706]
INTERACTION  
DBLINKS     CAS: 179463-17-3
            PubChem: 17396675
            ChEBI: 59900
            LigandBox: D02501
            NIKKAJI: J1.112.578F
ATOM        85
            1   C6a C    15.5693  -40.6869
            2   O6a O    16.7547  -41.3714
            3   C1a C    14.3839  -41.3714
            4   O6a O    15.5693  -39.3181
            5   C8x C    39.8300  -33.2500
            6   C8x C    39.8300  -34.6500
            7   C8y C    41.0200  -35.3500
            8   C8x C    42.2800  -34.6500
            9   C8x C    42.2800  -33.2500
            10  C8y C    41.0200  -32.5500
            11  O1a O    41.0200  -31.1500
            12  C1c C    41.0200  -36.8200
            13  C1c C    39.8300  -37.5200
            14  O1a O    42.2100  -37.5200
            15  C1c C    38.5700  -36.8200
            16  N1b N    38.5700  -35.3500
            17  C5a C    37.3800  -37.5200
            18  N1b N    37.3800  -38.9200
            19  O5a O    36.1900  -36.8200
            20  C1c C    36.1900  -39.6200
            21  C5a C    35.0000  -38.9200
            22  C1c C    36.1900  -41.0200
            23  C1b C    37.3800  -41.7200
            24  O1a O    35.0000  -41.7200
            25  C1b C    37.3800  -43.1200
            26  N1a N    38.5700  -43.8200
            27  N1y N    33.7400  -39.6200
            28  C1y C    32.5500  -38.9200
            29  O5a O    35.0000  -37.5200
            30  C5a C    32.5500  -37.5200
            31  O5a O    33.7400  -36.8200
            32  C1y C    31.5000  -39.9000
            33  C1x C    32.0600  -41.1600
            34  C1x C    33.4600  -41.0200
            35  N1b N    31.3600  -36.8200
            36  C5a C    37.3800  -34.6500
            37  C1y C    37.3800  -33.2500
            38  N1y N    36.1900  -32.5500
            39  C5a C    34.9300  -33.2500
            40  C1c C    33.7400  -32.5500
            41  O5a O    34.9300  -34.6500
            42  C1c C    33.7400  -31.1500
            43  C1a C    34.9300  -30.4500
            44  O1a O    32.5500  -30.4500
            45  C1x C    38.4300  -32.3400
            46  C1y C    37.8700  -31.0100
            47  C1x C    36.4700  -31.2200
            48  O5a O    36.1900  -35.3500
            49  O1a O    38.5700  -29.8200
            50  N1b N    32.5500  -33.2500
            51  C5a C    31.3600  -32.5500
            52  C1c C    30.1700  -33.2500
            53  O5a O    31.3600  -31.1500
            54  N1b N    28.9800  -32.5500
            55  C1b C    30.1700  -34.6500
            56  C1c C    29.1900  -35.6300
            57  C1c C    29.9600  -37.1700
            58  O1a O    27.7900  -35.8400
            59  N1b N    29.4700  -38.5000
            60  O1a O    30.1700  -39.5500
            61  O1a O    39.8300  -38.9200
            62  C5a C    27.7900  -33.2500
            63  O5a O    27.7900  -34.6500
            64  C1b C    26.6000  -32.5500
            65  C1b C    25.4100  -33.2500
            66  C1b C    24.2200  -32.5500
            67  C1b C    23.0300  -33.2500
            68  C1b C    21.8400  -32.5500
            69  C1b C    20.6500  -33.2500
            70  C1b C    19.4600  -32.5500
            71  C1b C    18.2700  -33.2500
            72  C1c C    17.0800  -32.5500
            73  C1b C    15.8200  -33.2500
            74  C1a C    17.0800  -31.1500
            75  C1c C    14.6300  -32.5500
            76  C1b C    13.4400  -33.2500
            77  C1a C    14.6300  -31.1500
            78  C1a C    12.2500  -32.5500
            79  C1b C    28.0700  -38.5000
            80  C1b C    27.4400  -39.7600
            81  N1a N    26.0400  -39.7600
            82  C6a C    15.5693  -40.6869
            83  O6a O    16.7547  -41.3714
            84  C1a C    14.3839  -41.3714
            85  O6a O    15.5693  -39.3181
BOND        86
            1     5   6 2
            2     6   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6     5  10 1
            7    10  11 1
            8     7  12 1
            9    12  13 1
            10   12  14 1 #Down
            11   13  15 1
            12   15  16 1 #Up
            13   15  17 1
            14   17  18 1
            15   17  19 2
            16   20  18 1 #Up
            17   20  21 1
            18   20  22 1
            19   22  23 1
            20   22  24 1 #Up
            21   23  25 1
            22   25  26 1
            23   21  27 1
            24   27  28 1
            25   21  29 2
            26   28  30 1 #Up
            27   30  31 2
            28   28  32 1
            29   32  33 1
            30   33  34 1
            31   27  34 1
            32   30  35 1
            33   16  36 1
            34   37  36 1 #Up
            35   37  38 1
            36   38  39 1
            37   39  40 1
            38   39  41 2
            39   40  42 1
            40   42  43 1
            41   42  44 1 #Down
            42   37  45 1
            43   45  46 1
            44   46  47 1
            45   38  47 1
            46   36  48 2
            47   46  49 1 #Down
            48   40  50 1 #Up
            49   50  51 1
            50   51  52 1
            51   51  53 2
            52   52  54 1 #Down
            53   52  55 1
            54   55  56 1
            55   35  57 1
            56   56  57 1
            57   56  58 1 #Down
            58   57  59 1 #Down
            59   32  60 1 #Down
            60   13  61 1 #Up
            61   54  62 1
            62   62  63 2
            63   62  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   72  74 1
            74   73  75 1
            75   75  76 1
            76   75  77 1
            77   76  78 1
            78   59  79 1
            79   79  80 1
            80   80  81 1
            81    1   2 1
            82    1   3 1
            83    1   4 2
            84   82  83 1
            85   82  84 1
            86   82  85 2
BRACKET     1    12.4600  -42.1400   12.4600  -38.3600
            1    17.9200  -38.3600   17.9200  -42.1400
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1   82  83  84  85
///
ENTRY       D02502            Mixture   Drug
NAME        Ampicillin and cloxacillin;
            Viccillin S (TN)
COMPONENT   (Ampicillin hydrate [DR:D01251] | Ampicillin sodium [DR:D02119]), Cloxacillin sodium [DR:D02231]
REMARK      Therapeutic category: 6191
            ATC code: J01CA51 J01CR50 J01RA01
            Product: D02502<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
INTERACTION  
DBLINKS     PubChem: 17396676
///
ENTRY       D02503            Mixture   Drug
NAME        Clavulanic acid and ticarcillin;
            Augpenin (TN);
            Timentin (TN)
  ABBR      TIM
FORMULA     C15H16N2O6S2. C8H9NO5
EXACT_MASS  583.093
MOL_WEIGHT  583.5881
COMPONENT   Clavulanic acid [DR:D07711], Ticarcillin [DR:D08593]
REMARK      ATC code: J01CR03 J01RA01
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 86482-18-0
            PubChem: 17396677
            LigandBox: D02503
ATOM        39
            1   C1y C    35.5755   -7.5489
            2   C5x C    35.5755   -8.9372
            3   N1y N    36.9639   -8.9372
            4   C1y C    36.9639   -7.5489
            5   C1y C    38.2829   -9.3536
            6   C1z C    39.1157   -8.2431
            7   S2x S    38.2829   -7.1324
            8   C1a C    40.0876   -9.2149
            9   C1a C    40.0876   -7.2712
            10  C6a C    38.7687  -10.7421
            11  O6a O    40.1570  -10.7421
            12  O6a O    37.9356  -11.8529
            13  N1b N    34.3954   -6.8546
            14  C5a C    33.2153   -7.5489
            15  O5x O    34.3954   -9.6314
            16  O5a O    33.2153   -8.9372
            17  C1c C    31.9658   -6.8546
            18  C6a C    30.7515   -7.5827
            19  C8y C    32.0122   -5.4273
            20  O6a O    29.5073   -6.8915
            21  O6a O    30.7049   -8.9889
            22  C8x C    33.1501   -4.5713
            23  C8x C    32.6876   -3.2246
            24  S2x S    31.2639   -3.2483
            25  C8x C    30.8465   -4.6096
            26  C1x C    21.6330   -5.4516
            27  C5x C    21.6330   -6.8514
            28  N1y N    23.0328   -6.8514
            29  C1y C    23.0328   -5.4516
            30  C1y C    24.3625   -7.2713
            31  C2y C    25.2023   -6.1514
            32  O2x O    24.3625   -5.0316
            33  C6a C    24.8524   -8.6010
            34  O6a O    26.2521   -8.6010
            35  O6a O    24.0125   -9.7207
            36  O5x O    20.4432   -7.5512
            37  C2b C    26.5977   -6.1514
            38  C1b C    27.3109   -4.9159
            39  O1a O    28.7047   -4.9158
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   26  29 1
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   29  32 1
            36   30  33 1 #Down
            37   33  34 1
            38   33  35 2
            39   27  36 2
            40   31  37 2
            41   37  38 1
            42   38  39 1
///
ENTRY       D02504                      Drug
NAME        Aspoxicillin hydrate (JP18);
            ASPC;
            Doyle (TN)
FORMULA     C21H27N5O7S. 3H2O
EXACT_MASS  547.1948
MOL_WEIGHT  547.5792
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA19
            Chemical structure group: DG00533
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 17396678
            LigandBox: D02504
ATOM        37
            1   O0  O    28.7384  -17.9708
            2   C1y C    19.3311  -17.1925
            3   C5x C    19.3311  -18.5900
            4   N1y N    20.7286  -18.5900
            5   C1y C    20.7286  -17.1925
            6   C1y C    22.0563  -19.0092
            7   C1z C    22.8947  -17.8913
            8   S2x S    22.0563  -16.7733
            9   C1a C    23.8729  -18.8695
            10  C1a C    23.8729  -16.9130
            11  C6a C    22.5454  -20.4067
            12  O6a O    23.9427  -20.4067
            13  O6a O    21.7069  -21.5246
            14  N1b N    18.1433  -16.4938
            15  C5a C    16.9555  -17.1925
            16  O5x O    18.1433  -19.2887
            17  O5a O    16.9555  -18.5900
            18  C1c C    15.6978  -16.4938
            19  C8y C    15.6978  -15.0963
            20  C8x C    16.9555  -14.3976
            21  C8x C    16.9555  -13.0001
            22  C8y C    15.6978  -12.3014
            23  C8x C    14.5100  -13.0001
            24  C8x C    14.5100  -14.3976
            25  N1b N    14.5100  -17.1925
            26  C5a C    13.3222  -16.4938
            27  C1c C    12.0645  -17.1925
            28  O5a O    13.3222  -15.0963
            29  C1b C    10.8619  -16.4715
            30  O1a O    15.6806  -10.9200
            31  N1a N    12.0414  -18.6200
            32  C5a C     9.6383  -17.1513
            33  N1b N     8.4531  -16.4404
            34  C1a C     7.2382  -17.1153
            35  O5a O     9.6851  -18.5493
            36  O0  O    28.7384  -17.9708
            37  O0  O    28.7384  -17.9708
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    7  10 1
            11    6  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    2  14 1 #Up
            15   14  15 1
            16    3  16 2
            17   15  17 2
            18   15  18 1
            19   18  19 1 #Down
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   25  26 1
            27   26  27 1
            28   18  25 1
            29   26  28 2
            30   27  29 1
            31   22  30 1
            32   27  31 1 #Down
            33   29  32 1
            34   32  33 1
            35   33  34 1
            36   32  35 2
BRACKET     1    26.5300  -18.9700   26.5300  -17.0800
            1    29.3300  -17.0800   29.3300  -18.9700
            1  3
  ORIGINAL  1    1
  REPEAT    1   37  38
///
ENTRY       D02505            Mixture   Drug
NAME        Tazobactam and piperacillin (JP18);
            Piperacillin sodium and tazobactam;
            Tazocin (TN);
            Zosyn (TN)
  ABBR      TZP
FORMULA     C23H26N5O7S. C10H12N4O5S. Na
EXACT_MASS  839.1979
MOL_WEIGHT  839.8277
COMPONENT   (Piperacillin sodium [DR:D00466] | Piperacillin hydrate [DR:D02251] | Piperacillin [DR:D08380]), (Tazobactam [DR:D00660] | Tazobactam sodium [DR:D03707])
REMARK      Therapeutic category: 6139
            ATC code: J01CR05 J01RA01
            Product: D02505<JP/US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 17396679
            LigandBox: D02505
ATOM        57
            1   C1y C    13.8347  -20.3124
            2   C5x C    13.8347  -21.7118
            3   N1y N    15.2341  -21.7118
            4   C1y C    15.2341  -20.3124
            5   C1y C    16.5637  -22.1316
            6   C1z C    17.4032  -21.0122
            7   S2x S    16.5637  -19.8927
            8   C1a C    18.3828  -21.9917
            9   C1a C    18.3828  -20.0325
            10  C6a C    17.0534  -23.5309
            11  O6a O    18.4527  -23.5309 #-
            12  O6a O    16.2138  -24.6504
            13  N1b N    12.6453  -19.6128
            14  C5a C    11.4559  -20.3124
            15  O5x O    12.6453  -22.4115
            16  O5a O    11.4559  -21.7118
            17  C1c C    10.1965  -19.6128
            18  C8y C    10.1965  -18.2133
            19  C8x C    11.4559  -17.5137
            20  C8x C    11.4559  -16.1143
            21  C8x C    10.1965  -15.4145
            22  C8x C     9.0069  -16.1143
            23  C8x C     9.0069  -17.5137
            24  N1b N     9.0069  -20.3124
            25  C5a C     7.8175  -19.6128
            26  O5a O     7.8175  -18.2133
            27  N1y N     6.5724  -20.3245
            28  C5x C     5.3574  -19.6230
            29  C5x C     4.1423  -20.3245
            30  N1y N     4.1423  -21.7275
            31  C1x C     5.3574  -22.4290
            32  C1x C     6.5724  -21.7275
            33  C1b C     2.9252  -22.4301
            34  C1a C     1.7449  -21.7486
            35  O5x O     2.9441  -19.6328
            36  O5x O     5.3572  -18.2419
            37  Z   Na   20.0064  -23.5033 #+
            38  C1x C    21.9422  -20.1909
            39  C5x C    21.9422  -21.5882
            40  N1y N    23.3397  -21.5882
            41  C1y C    23.3397  -20.1909
            42  C1y C    24.6685  -22.0200
            43  C1z C    25.4898  -20.8896
            44  S2x S    24.6685  -19.7591
            45  C1a C    26.4777  -21.8776
            46  C1b C    26.4777  -19.9016
            47  C6a C    25.0964  -23.3371
            48  O6a O    26.4938  -23.3371
            49  O6a O    24.2727  -24.4710
            50  O3c O    24.3076  -18.4122
            51  O3c O    25.6546  -18.7731
            52  N4y N    27.8742  -19.9016
            53  C8x C    28.7046  -21.0445
            54  C8x C    30.0481  -20.6080
            55  N5x N    30.0482  -19.1954
            56  N5x N    28.7047  -18.7588
            57  O5x O    20.7298  -22.2882
BOND        61
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1 #Up
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   38  41 1
            44   40  42 1
            45   42  43 1
            46   43  44 1
            47   41  44 1
            48   43  45 1 #Down
            49   43  46 1
            50   42  47 1 #Down
            51   47  48 1
            52   47  49 2
            53   44  50 2
            54   44  51 2
            55   46  52 1
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   52  56 1
            61   39  57 2
///
ENTRY       D02506                      Drug
NAME        Phenoxymethylpenicillin benzathine (JAN);
            Penicillin V benzathine tetrahydrate
FORMULA     (C16H18N2O5S)2. C16H20N2. 4H2O
EXACT_MASS  1012.3922
MOL_WEIGHT  1013.1836
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE02 J01CE10
            Chemical structure group: DG00535
            Product (DG00535): D00497<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 63690-57-3
            PubChem: 17396680
            LigandBox: D02506
ATOM        70
            1   O0  O    39.9700  -19.9500
            2   C8x C    32.3571  -16.5218
            3   C8x C    32.3571  -15.1211
            4   C8x C    33.5730  -14.4209
            5   C8x C    34.7818  -15.1211
            6   C8y C    34.7818  -16.5218
            7   C8x C    33.5730  -17.2222
            8   C1b C    35.9860  -17.2222
            9   N1b N    37.1957  -16.5290
            10  C1b C    38.4053  -17.2293
            11  C1b C    39.6150  -16.5359
            12  N1b N    40.8247  -17.2363
            13  C1b C    42.0344  -16.5431
            14  C8y C    43.2441  -17.2434
            15  C8x C    44.4555  -16.5460
            16  C8x C    45.6651  -17.2463
            17  C8x C    45.6634  -18.6441
            18  C8x C    44.4521  -19.3415
            19  C8x C    43.2422  -18.6412
            20  C1y C    25.3134  -17.1109
            21  C5x C    25.3134  -18.5153
            22  N1y N    26.7179  -18.5153
            23  C1y C    26.7179  -17.1109
            24  C1y C    28.0520  -18.9366
            25  C1z C    28.8946  -17.8130
            26  S2x S    28.0520  -16.6895
            27  C1a C    29.8778  -18.7962
            28  C1a C    29.8778  -16.8299
            29  C6a C    28.5436  -20.2708
            30  O6a O    29.9479  -20.2708
            31  O6a O    27.7008  -21.3942
            32  N1b N    24.1196  -16.4086
            33  C5a C    22.9258  -17.1109
            34  O5x O    24.1196  -19.2175
            35  O5a O    22.9258  -18.5153
            36  C1b C    21.7067  -16.4135
            37  O2a O    20.5146  -17.1086
            38  C8y C    19.3014  -16.4081
            39  C8x C    19.3011  -14.9790
            40  C8x C    18.0888  -14.2795
            41  C8x C    16.8768  -14.9795
            42  C8x C    16.8772  -16.4087
            43  C8x C    18.0895  -17.1082
            44  O0  O    39.9700  -19.9500
            45  O0  O    39.9700  -19.9500
            46  O0  O    39.9700  -19.9500
            47  C1y C    25.3134  -17.1109
            48  C5x C    25.3134  -18.5153
            49  N1y N    26.7179  -18.5153
            50  C1y C    26.7179  -17.1109
            51  S2x S    28.0520  -16.6895
            52  C1z C    28.8946  -17.8130
            53  C1y C    28.0520  -18.9366
            54  C6a C    28.5436  -20.2708
            55  O6a O    29.9479  -20.2708
            56  O6a O    27.7008  -21.3942
            57  C1a C    29.8778  -18.7962
            58  C1a C    29.8778  -16.8299
            59  O5x O    24.1196  -19.2175
            60  N1b N    24.1196  -16.4086
            61  C5a C    22.9258  -17.1109
            62  O5a O    22.9258  -18.5153
            63  C1b C    21.7067  -16.4135
            64  O2a O    20.5146  -17.1086
            65  C8y C    19.3014  -16.4081
            66  C8x C    19.3011  -14.9790
            67  C8x C    18.0888  -14.2795
            68  C8x C    16.8768  -14.9795
            69  C8x C    16.8772  -16.4087
            70  C8x C    18.0895  -17.1082
BOND        71
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     7   2 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  14 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   23  26 1
            28   25  27 1
            29   25  28 1
            30   24  29 1 #Down
            31   29  30 1
            32   29  31 2
            33   20  32 1 #Up
            34   32  33 1
            35   21  34 2
            36   33  35 2
            37   33  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   47  50 1
            50   49  53 1
            51   53  52 1
            52   52  51 1
            53   50  51 1
            54   52  57 1
            55   52  58 1
            56   53  54 1 #Down
            57   54  55 1
            58   54  56 2
            59   47  60 1 #Up
            60   60  61 1
            61   48  59 2
            62   61  62 2
            63   61  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 2
            67   66  67 1
            68   67  68 2
            69   68  69 1
            70   69  70 2
            71   65  70 1
BRACKET     1    37.8000  -20.7900   37.8000  -19.1100
            1    40.4600  -19.1100   40.4600  -20.7900
            1  4
  ORIGINAL  1    1
  REPEAT    1   45  46  47
            2    16.3800  -21.7000   16.3800  -13.7900
            2    31.5700  -13.7900   31.5700  -21.7000
            2  2
  ORIGINAL  2   20  21  22  23  26  25  24  29  30  31  27  28  32  35  33  34
            2   36  37  38  39  40  41  42  43  44
  REPEAT    2   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            2   64  65  66  67  68  69  70  71  72
///
ENTRY       D02507                      Drug
NAME        Nihydrazone (INN)
FORMULA     C7H7N3O4
EXACT_MASS  197.0437
MOL_WEIGHT  197.1482
CLASS       Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
EFFICACY    Antiprotozoal
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 67-28-7
            PubChem: 17396681
            LigandBox: D02507
            NIKKAJI: J4.851H
ATOM        14
            1   C8y C    42.5733  -17.4671
            2   C2b C    43.7717  -16.7751
            3   N2b N    44.9703  -17.4671
            4   N1b N    46.1689  -16.7751
            5   C5a C    47.3674  -17.4671
            6   C1a C    48.5660  -16.7751
            7   O5a O    47.3674  -18.8510
            8   O2x O    41.4404  -16.6719
            9   C8y C    40.3341  -17.5035
            10  C8x C    40.7833  -18.8127
            11  C8x C    42.1671  -18.8600
            12  N2b N    39.1358  -16.8116 #+
            13  O3a O    37.7988  -17.6420 #-
            14  O3a O    39.1353  -15.4605
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    1  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D02508                      Drug
NAME        Pivampicillin hydrochloride (USAN)
FORMULA     C22H29N3O6S. HCl
EXACT_MASS  499.1544
MOL_WEIGHT  500.0081
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA02
            Chemical structure group: DG00518
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 26309-95-5
            PubChem: 17396682
            LigandBox: D02508
            NIKKAJI: J410.845K
ATOM        33
            1   C1y C     9.0068  -15.1485
            2   C5x C     9.0068  -16.5531
            3   N1y N    10.4114  -16.5531
            4   C1y C    10.4114  -15.1485
            5   C1y C    11.7457  -16.9744
            6   C1z C    12.5883  -15.8507
            7   S2x S    11.7457  -14.7271
            8   C1a C    13.5717  -16.8340
            9   C1a C    13.5717  -14.8675
            10  C7a C    12.2373  -18.3087
            11  O7a O    13.6418  -18.3087
            12  O6a O    11.3944  -19.4323
            13  N1b N     7.8129  -14.4462
            14  C5a C     6.6190  -15.1485
            15  O5x O     7.8129  -17.2553
            16  O5a O     6.6190  -16.5531
            17  C1c C     5.3998  -14.4511
            18  C8y C     4.2076  -15.1462
            19  N1a N     5.3998  -13.0501
            20  C8x C     2.9942  -14.4457
            21  C8x C     1.7809  -15.1462
            22  C8x C     1.7809  -16.5472
            23  C8x C     2.9942  -17.2477
            24  C8x C     4.2076  -16.5472
            25  C1b C    14.3596  -19.5517
            26  O7a O    15.7528  -19.5514
            27  C7a C    16.4605  -18.3250
            28  O6a O    15.7661  -17.1229
            29  C1d C    17.8499  -18.3248
            30  C1a C    19.2499  -18.3248
            31  C1a C    17.8498  -16.9400
            32  C1a C    17.8500  -19.7400
            33  X   Cl   18.1333  -14.9826
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
///
ENTRY       D02509            Mixture   Drug
NAME        Panipenem and betamipron (JP18);
            Carbenin (TN)
FORMULA     C15H21N3O4S. C10H11NO3
EXACT_MASS  532.1992
MOL_WEIGHT  532.6092
COMPONENT   Panipenem [DR:D01048], Betamipron [DR:D01331]
REMARK      Therapeutic category: 6139
            ATC code: J01DH55
            Product: D02509<JP>
EFFICACY    Antibiotic
INTERACTION  
DBLINKS     CAS: 138240-65-0
            PubChem: 17396683
            LigandBox: D02509
            NIKKAJI: J578.629K
ATOM        37
            1   C8x C     6.1958  -23.7882
            2   C8x C     6.1958  -25.1911
            3   C8x C     7.4136  -25.8925
            4   C8x C     8.6243  -25.1911
            5   C8y C     8.6243  -23.7882
            6   C8x C     7.4136  -23.0867
            7   C5a C     9.8305  -23.0937
            8   N1b N    11.0420  -23.7951
            9   C1b C    12.2536  -23.1009
            10  C1b C    13.4651  -23.8023
            11  C6a C    14.6767  -23.1081
            12  O6a O    15.8881  -23.8094
            13  O5a O     9.8322  -21.6909
            14  O6a O    14.6797  -21.7052
            15  C1y C    24.1608  -21.5316
            16  C1y C    17.8014  -19.6448
            17  C5x C    17.8014  -20.9726
            18  N1y N    19.0593  -20.9726
            19  C1y C    19.0593  -19.6448
            20  C2y C    20.4570  -21.3919
            21  C2y C    21.2257  -20.3436
            22  C1x C    20.4570  -19.2255
            23  C6a C    20.8763  -22.7196
            24  O6a O    22.2041  -22.7196
            25  O6a O    20.1076  -23.8378
            26  S2a S    23.4620  -20.3436
            27  C1c C    16.6134  -18.9459
            28  C1a C    15.3555  -19.6448
            29  O5x O    16.6134  -21.6714
            30  O1a O    16.6134  -17.5483
            31  C1x C    23.8114  -22.8594
            32  N1y N    24.9295  -23.6980
            33  C1x C    26.0476  -22.7895
            34  C1x C    25.5585  -21.5316
            35  C2c C    24.9295  -25.0957
            36  C1a C    26.1175  -25.7945
            37  N2a N    23.7415  -25.7945
BOND        39
            1     5   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 2
            11   11  12 1
            12    6   1 1
            13    7  13 2
            14   11  14 2
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   16  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   19  22 1
            23   20  23 1
            24   23  24 1
            25   23  25 2
            26   21  26 1
            27   16  27 1
            28   27  28 1
            29   17  29 2
            30   27  30 1 #Up
            31   15  26 1 #Up
            32   15  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   15  34 1
            37   32  35 1
            38   35  36 1
            39   35  37 2
///
ENTRY       D02510                      Drug
NAME        Furaltadone (INN);
            Altafur (TN)
FORMULA     C13H16N4O6
EXACT_MASS  324.107
MOL_WEIGHT  324.2893
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Anti-infective (urinary)
DBLINKS     CAS: 139-91-3
            PubChem: 17396684
            ChEBI: 74803
            LigandBox: D02510
            NIKKAJI: J814A
ATOM        23
            1   C7x C    11.2131  -10.2235
            2   N1y N    11.2131  -11.6337
            3   N2b N     9.9919  -12.3388
            4   C2b C     8.7877  -11.6434
            5   C8y C     7.5916  -12.3339
            6   O2x O     6.4788  -11.5064
            7   C8y C     5.3525  -12.3123
            8   C8x C     5.7709  -13.6326
            9   C8x C     7.1559  -13.6426
            10  N2b N     4.1313  -11.6072 #+
            11  O3a O     2.9099  -12.3123 #-
            12  O3a O     4.1318  -10.2238
            13  C1x C    12.5543  -12.0695
            14  C1y C    13.3832  -10.9286
            15  O7x O    12.5543   -9.7877
            16  C1b C    14.7700  -10.9285
            17  N1y N    15.4736   -9.7097
            18  C1x C    16.8699   -9.7096
            19  C1x C    17.5698   -8.4972
            20  O2x O    16.8698   -7.2848
            21  C1x C    15.4736   -7.2848
            22  C1x C    14.7736   -8.4972
            23  O6a O    10.0703   -9.3931
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25    1  23 2
///
ENTRY       D02511                      Drug
NAME        Furalazine (prop.INN)
FORMULA     C9H7N5O3
EXACT_MASS  233.0549
MOL_WEIGHT  233.1836
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 556-12-7
            PubChem: 17396685
            LigandBox: D02511
            NIKKAJI: J834F
ATOM        17
            1   C8x C    21.0000  -10.0800
            2   C8y C    21.0000  -11.4800
            3   N5x N    22.2124  -12.1800
            4   N5x N    23.4249  -11.4800
            5   C8y C    23.4249  -10.0800
            6   N5x N    22.2124   -9.3800
            7   N1a N    24.6560   -9.3690
            8   C2b C    19.7876  -12.1800
            9   C2b C    18.5921  -11.4896
            10  C8y C    17.4047  -12.1751
            11  O2x O    16.2999  -11.3536
            12  C8y C    15.1818  -12.1537
            13  C8x C    15.5972  -13.4644
            14  C8x C    16.9721  -13.4743
            15  N2b N    13.9694  -11.4537 #+
            16  O3a O    12.7569  -12.1537 #-
            17  O3a O    13.9699  -10.0803
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D02512                      Drug
NAME        Dihydrostreptomycin sulfate (USP)
FORMULA     (C21H41N7O12)2. 3H2SO4
EXACT_MASS  1460.4648
MOL_WEIGHT  1461.4153
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: S01AA15
            Chemical structure group: DG01122
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 5490-27-7
            PubChem: 17396686
            LigandBox: D02512
            NIKKAJI: J252.783I
ATOM        95
            1   O1d O    32.5996  -18.3280
            2   S4a S    33.9812  -18.3280
            3   O1d O    33.9812  -19.7097
            4   O1d O    35.3630  -18.3280
            5   O1d O    33.9812  -16.9463
            6   C1y C    20.2300  -20.8600
            7   C1y C    20.2300  -22.2600
            8   C1y C    21.4900  -22.9600
            9   C1y C    22.6800  -22.2600
            10  O2x O    22.6800  -20.8600
            11  C1y C    21.4900  -20.1600
            12  O2a O    21.4900  -18.8300
            13  N1b N    19.0400  -20.1600
            14  O1a O    21.4900  -24.3600
            15  C1b C    24.1500  -22.9600
            16  O1a O    19.0400  -22.9600
            17  C1y C    23.8700  -16.6600
            18  C1y C    23.8700  -18.0600
            19  C1y C    25.1300  -18.7600
            20  C1y C    26.3200  -18.0600
            21  C1y C    26.3200  -16.6600
            22  C1y C    25.1300  -15.9600
            23  O1a O    27.5100  -15.9600
            24  O2a O    22.4000  -15.9600
            25  O1a O    25.1300  -20.1600
            26  N1b N    25.1300  -14.6300
            27  O1a O    22.7500  -18.7600
            28  N1b N    27.5100  -18.7600
            29  C1y C    20.6500  -17.7100
            30  C1y C    21.0700  -16.3800
            31  O2x O    19.9500  -15.5400
            32  C1y C    18.8300  -16.3800
            33  C1z C    19.2500  -17.7100
            34  C1a C    17.5700  -15.9600
            35  C1b C    18.4800  -18.8300
            36  C2c C    26.3200  -13.9300
            37  N2a N    26.3200  -12.5300
            38  N1a N    27.5100  -14.6300
            39  C1a C    17.9200  -20.8600
            40  O1a O    25.4100  -22.2600
            41  C2c C    27.5100  -20.4400
            42  N1a N    26.3200  -21.1400
            43  N2a N    28.7000  -21.1400
            44  O1a O    17.0800  -18.6900
            45  O1a O    19.2500  -19.1100
            46  O1d O    32.5996  -18.3280
            47  S4a S    33.9812  -18.3280
            48  O1d O    33.9812  -19.7097
            49  O1d O    35.3630  -18.3280
            50  O1d O    33.9812  -16.9463
            51  O1d O    32.5996  -18.3280
            52  S4a S    33.9812  -18.3280
            53  O1d O    33.9812  -19.7097
            54  O1d O    35.3630  -18.3280
            55  O1d O    33.9812  -16.9463
            56  C1y C    20.2300  -20.8600
            57  C1y C    20.2300  -22.2600
            58  C1y C    21.4900  -22.9600
            59  C1y C    22.6800  -22.2600
            60  C1b C    24.1500  -22.9600
            61  O1a O    25.4100  -22.2600
            62  O2x O    22.6800  -20.8600
            63  C1y C    21.4900  -20.1600
            64  O2a O    21.4900  -18.8300
            65  C1y C    20.6500  -17.7100
            66  C1y C    21.0700  -16.3800
            67  O2x O    19.9500  -15.5400
            68  C1y C    18.8300  -16.3800
            69  C1z C    19.2500  -17.7100
            70  C1b C    18.4800  -18.8300
            71  O1a O    17.0800  -18.6900
            72  O1a O    19.2500  -19.1100
            73  C1a C    17.5700  -15.9600
            74  O2a O    22.4000  -15.9600
            75  C1y C    23.8700  -16.6600
            76  C1y C    23.8700  -18.0600
            77  O1a O    22.7500  -18.7600
            78  C1y C    25.1300  -18.7600
            79  C1y C    26.3200  -18.0600
            80  N1b N    27.5100  -18.7600
            81  C2c C    27.5100  -20.4400
            82  N1a N    26.3200  -21.1400
            83  N2a N    28.7000  -21.1400
            84  C1y C    26.3200  -16.6600
            85  C1y C    25.1300  -15.9600
            86  N1b N    25.1300  -14.6300
            87  C2c C    26.3200  -13.9300
            88  N2a N    26.3200  -12.5300
            89  N1a N    27.5100  -14.6300
            90  O1a O    27.5100  -15.9600
            91  O1a O    25.1300  -20.1600
            92  O1a O    21.4900  -24.3600
            93  O1a O    19.0400  -22.9600
            94  N1b N    19.0400  -20.1600
            95  C1a C    17.9200  -20.8600
BOND        96
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2
            5    46  47 1
            6    47  48 2
            7    47  49 1
            8    47  50 2
            9    51  52 1
            10   52  53 2
            11   52  54 1
            12   52  55 2
            13    6   7 1
            14   18  27 1 #Up
            15    9  15 1 #Up
            16   20  28 1 #Up
            17    7   8 1
            18    7  16 1 #Up
            19    8   9 1
            20    9  10 1
            21   10  11 1
            22   29  30 1
            23   30  31 1
            24   31  32 1
            25   32  33 1
            26   33  29 1
            27   29  12 1 #Down
            28   11   6 1
            29   32  34 1 #Down
            30   33  35 1 #Up
            31   30  24 1 #Up
            32   11  12 1 #Down
            33   26  36 1
            34   17  18 1
            35   36  37 2
            36   18  19 1
            37   36  38 1
            38   19  20 1
            39   13  39 1
            40   20  21 1
            41   15  40 1
            42   21  22 1
            43   28  41 1
            44   22  17 1
            45   41  42 1
            46   41  43 2
            47   21  23 1 #Down
            48   35  44 1
            49    6  13 1 #Down
            50   33  45 1
            51   17  24 1 #Down
            52   19  25 1 #Down
            53    8  14 1 #Down
            54   22  26 1 #Up
            55   56  57 1
            56   76  77 1 #Up
            57   59  60 1 #Up
            58   79  80 1 #Up
            59   57  58 1
            60   57  93 1 #Up
            61   58  59 1
            62   59  62 1
            63   62  63 1
            64   65  66 1
            65   66  67 1
            66   67  68 1
            67   68  69 1
            68   69  65 1
            69   65  64 1 #Down
            70   63  56 1
            71   68  73 1 #Down
            72   69  70 1 #Up
            73   66  74 1 #Up
            74   63  64 1 #Down
            75   86  87 1
            76   75  76 1
            77   87  88 2
            78   76  78 1
            79   87  89 1
            80   78  79 1
            81   94  95 1
            82   79  84 1
            83   60  61 1
            84   84  85 1
            85   80  81 1
            86   85  75 1
            87   81  82 1
            88   81  83 2
            89   84  90 1 #Down
            90   70  71 1
            91   56  94 1 #Down
            92   69  72 1
            93   75  74 1 #Down
            94   78  91 1 #Down
            95   58  92 1 #Down
            96   85  86 1 #Up
BRACKET     1    31.1500  -20.5800   31.1500  -16.0300
            1    36.5400  -16.0300   36.5400  -20.5800
            1  3
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   46  47  48  49  50  51  52  53  54  55
            2    15.8200  -24.6400   15.8200  -12.1100
            2    29.8900  -12.1100   29.8900  -24.6400
            2  2
  ORIGINAL  2    6   7   8   9  15  40  10  11  12  29  30  31  32  33  35  44
            2   45  34  24  17  18  27  19  20  28  41  42  43  21  22  26  36
            2   37  38  23  25  14  16  13  39
  REPEAT    2   56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71
            2   72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87
            2   88  89  90  91  92  93  94  95
///
ENTRY       D02513                      Drug
NAME        Nifurpirinol (USAN);
            Furanace (TN)
FORMULA     C12H10N2O4
EXACT_MASS  246.0641
MOL_WEIGHT  246.2188
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 13411-16-0
            PubChem: 17396687
            LigandBox: D02513
            NIKKAJI: J8.109D
ATOM        18
            1   C8x C    29.0071   -7.9962
            2   C8y C    29.0071   -9.4081
            3   C2b C    27.7844  -10.1141
            4   C2b C    26.5787   -9.4178
            5   C8y C    25.3811  -10.1092
            6   O2x O    24.2670   -9.2807
            7   C8y C    23.1393  -10.0876
            8   C8x C    23.5582  -11.4095
            9   C8x C    24.9449  -11.4195
            10  N2b N    21.9166   -9.3816 #+
            11  O3a O    20.6936  -10.0876 #-
            12  O3a O    21.9171   -7.9965
            13  N5x N    30.2195  -10.1081
            14  C8y C    31.4320   -9.4081
            15  C8x C    31.4320   -7.9962
            16  C8x C    30.2195   -7.2962
            17  C1b C    32.6307  -10.0999
            18  O1a O    33.8435   -9.3994
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    1  16 2
            18   14  17 1
            19   17  18 1
///
ENTRY       D02514                      Drug
NAME        Nifuradene (USAN/INN)
FORMULA     C8H8N4O4
EXACT_MASS  224.0546
MOL_WEIGHT  224.1735
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      Same as: C19272
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 555-84-0
            PubChem: 17396688
            ChEBI: 82352
            LigandBox: D02514
            NIKKAJI: J6.475K
ATOM        16
            1   C5x C    23.0300  -17.1500
            2   N1y N    21.9100  -16.2400
            3   N2b N    20.5100  -17.0100
            4   C2b C    19.3200  -16.3800
            5   C8y C    18.1300  -17.0100
            6   O2x O    17.0100  -16.2400
            7   C8y C    15.8900  -17.0100
            8   C8x C    16.3100  -18.3400
            9   C8x C    17.6400  -18.3400
            10  N2b N    14.6300  -16.3100 #+
            11  O3a O    13.4400  -17.0100 #-
            12  O3a O    14.6300  -14.9100
            13  C1x C    22.4000  -14.9800
            14  C1x C    23.8000  -14.9800
            15  N1x N    24.2200  -16.3800
            16  O5x O    23.0300  -18.5500
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2
///
ENTRY       D02515                      Drug
NAME        Nifuroxime (INN)
FORMULA     C5H4N2O4
EXACT_MASS  156.0171
MOL_WEIGHT  156.0963
CLASS       Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
EFFICACY    Antiprotozoal
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 6236-05-1
            PubChem: 17396689
            LigandBox: D02515
            NIKKAJI: J3.086D
ATOM        11
            1   O1b O    33.3471   -8.6381
            2   N2b N    32.1244   -9.3441
            3   C2b C    30.9187   -8.6478
            4   C8y C    29.7211   -9.3392
            5   O2x O    28.6070   -8.5107
            6   C8y C    27.4793   -9.3176
            7   C8x C    27.8982  -10.6395
            8   C8x C    29.2849  -10.6495
            9   N2b N    26.2566   -8.6116 #+
            10  O3a O    25.0336   -9.3176 #-
            11  O3a O    26.2571   -7.2265
BOND        11
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     4   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
///
ENTRY       D02516                      Drug
NAME        Sulfamoxole (USAN/INN)
FORMULA     C11H13N3O3S
EXACT_MASS  267.0678
MOL_WEIGHT  267.3042
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01785  Intermediate-acting sulfonamide
REMARK      ATC code: J01EC03
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 729-99-7
            PubChem: 17396690
            ChEBI: 55548
            LigandBox: D02516
            NIKKAJI: J6.953A
ATOM        18
            1   C8y C    24.4469  -17.4199
            2   S4a S    25.6615  -16.7076
            3   C8x C    24.4526  -18.8215
            4   C8x C    23.2321  -16.7191
            5   N1b N    26.8703  -17.4083
            6   O3c O    24.6571  -15.7148
            7   O3c O    26.6484  -15.7148
            8   C8x C    23.2380  -19.5223
            9   C8x C    22.0177  -17.4258
            10  C8y C    28.0792  -16.7018
            11  C8y C    22.0233  -18.8274
            12  O2x O    29.2879  -17.4026
            13  N5x N    28.3769  -15.3409
            14  N1a N    20.7970  -19.5164
            15  C8y C    30.3274  -16.4680
            16  C8y C    29.7551  -15.3350
            17  C1a C    31.7290  -16.4622
            18  C1a C    30.4538  -13.9784
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2
            19   16  18 1
///
ENTRY       D02517                      Drug
NAME        Sulfameter (USAN);
            Sulfametoxydiazine (INN);
            Sulfamethoxypyrimidine;
            Sulla (TN)
FORMULA     C11H12N4O3S
EXACT_MASS  280.063
MOL_WEIGHT  280.303
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED04
EFFICACY    Antibacterial
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 651-06-9
            PubChem: 17396691
            ChEBI: 53727
            LigandBox: D02517
            NIKKAJI: J9.462E
ATOM        19
            1   C8y C    23.7949  -17.0801
            2   S4a S    25.0063  -16.3768
            3   C8x C    23.7949  -18.4805
            4   C8x C    22.5894  -16.3768
            5   N1b N    26.2234  -17.0801
            6   C8x C    22.5894  -19.1776
            7   C8x C    21.3779  -17.0801
            8   C8y C    21.3779  -18.4805
            9   N1a N    20.1608  -19.1776
            10  O3c O    24.0306  -15.4116
            11  O3c O    25.9940  -15.4116
            12  C8y C    27.4281  -16.3849
            13  N5x N    28.6715  -17.1026
            14  C8x C    29.8811  -16.4041
            15  C8y C    29.8810  -15.0073
            16  C8x C    28.6376  -14.2896
            17  N5x N    27.4280  -14.9881
            18  O2a O    31.0983  -14.3043
            19  C1a C    32.3064  -15.0015
BOND        20
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     8   9 1
            7     7   8 2
            8     1   2 1
            9     1   3 1
            10    2  10 2
            11    2  11 2
            12    5  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
///
ENTRY       D02518                      Drug
NAME        Dihydroxymethylfuratrizine;
            Panfuran-S (TN)
FORMULA     C11H11N5O5
EXACT_MASS  293.076
MOL_WEIGHT  293.2355
REMARK      Same as: C19289
EFFICACY    Antibacterial
DBLINKS     CAS: 794-93-4
            PubChem: 17396692
            ChEBI: 82366
            LigandBox: D02518
            NIKKAJI: J13.141E
ATOM        21
            1   C8y C    31.4909  -15.1939
            2   N5x N    31.5203  -16.5806
            3   N5x N    30.3188  -14.4684
            4   C8x C    30.2318  -17.2364
            5   N5x N    29.0304  -15.1183
            6   C8y C    29.0596  -16.4994
            7   C2b C    27.8468  -17.1552
            8   C2b C    26.6340  -16.4297
            9   C8y C    25.5025  -17.1724
            10  O2x O    25.0615  -18.5187
            11  C8x C    24.3534  -16.3427
            12  C8y C    23.6573  -18.5187
            13  C8x C    23.2162  -17.1724
            14  N2b N    22.8273  -19.6618 #+
            15  O3a O    21.4289  -19.5110
            16  O3a O    23.4018  -20.9443 #-
            17  N1c N    32.7042  -14.5411
            18  C1b C    33.9029  -15.2827
            19  C1b C    32.6765  -13.1204
            20  O1a O    33.9679  -12.4629
            21  O1a O    35.1474  -14.6135
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16    5   6 1
            17   12  13 2
            18    1  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   18  21 1
///
ENTRY       D02519                      Drug
NAME        Sulfacytine (USAN);
            Renoquid (TN)
FORMULA     C12H14N4O3S
EXACT_MASS  294.0787
MOL_WEIGHT  294.3296
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamides
TARGET      dihydropteroate synthase [KO:K00796]
DBLINKS     CAS: 17784-12-2
            PubChem: 17396693
            LigandBox: D02519
            NIKKAJI: J10.194J
ATOM        20
            1   C8y C    23.8082  -17.0900
            2   S4a S    25.0205  -16.3862
            3   C8x C    23.8082  -18.4913
            4   C8x C    22.6019  -16.3862
            5   N1b N    26.2384  -17.0900
            6   C8x C    22.6019  -19.1889
            7   C8x C    21.3896  -17.0900
            8   C8y C    21.3896  -18.4913
            9   N1a N    20.1717  -19.1889
            10  O3c O    24.0441  -15.4203
            11  O3c O    26.0088  -15.4203
            12  C8y C    27.4439  -16.3943
            13  N5x N    28.6881  -17.1125
            14  C8y C    29.8985  -16.4135
            15  N4y N    29.8984  -15.0158
            16  C8x C    28.6542  -14.2976
            17  C8x C    27.4438  -14.9965
            18  O5x O    31.1079  -17.1116
            19  C1b C    31.1303  -14.3048
            20  C1a C    32.3122  -14.9873
BOND        21
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     8   9 1
            7     7   8 2
            8     1   2 1
            9     1   3 1
            10    2  10 2
            11    2  11 2
            12    5  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   14  18 2
            20   15  19 1
            21   19  20 1
///
ENTRY       D02520                      Drug
NAME        Glucosulfone (INN);
            Glucosulfone sodium;
            Protomin (TN)
FORMULA     C24H34N2O18S3. 2Na
EXACT_MASS  780.0764
MOL_WEIGHT  780.7039
EFFICACY    Antibacterial (leprostatic)
TARGET      dihydropteroate synthase [KO:K00796]
DBLINKS     CAS: 554-18-7
            PubChem: 17396694
            LigandBox: D02520
            NIKKAJI: J8.639H
ATOM        49
            1   S4a S    31.2859  -15.1086
            2   C8y C    32.4720  -15.8760
            3   C8y C    30.0998  -15.8063
            4   O1d O    30.3091  -14.1318
            5   O1d O    32.2627  -14.1318
            6   C8x C    33.7279  -15.1086
            7   C8x C    32.4720  -17.2715
            8   C8x C    28.8439  -15.1086
            9   C8x C    30.0998  -17.2715
            10  C8x C    34.9140  -15.8063
            11  C8x C    33.7279  -17.9692
            12  C8x C    27.6578  -15.8063
            13  C8x C    28.8439  -17.9692
            14  C8y C    34.9140  -17.2715
            15  C8y C    27.6578  -17.2715
            16  N1b N    36.1001  -17.9692
            17  N1b N    26.4717  -17.9692
            18  C1c C    25.2158  -17.2715
            19  C1c C    37.3560  -17.2715
            20  C1c C    24.0297  -17.9692
            21  S4a S    25.2158  -15.8760
            22  O1d O    25.2158  -14.4806 #-
            23  C1c C    22.8155  -17.2813
            24  C1c C    21.6380  -17.9742
            25  C1c C    20.4365  -17.2934
            26  C1b C    19.2692  -17.9800
            27  O1a O    18.0627  -17.2963
            28  O1a O    24.0410  -19.3646
            29  O1a O    22.8039  -15.8766
            30  O1a O    21.6494  -19.3646
            31  O1a O    20.4246  -15.8768
            32  C1c C    38.5643  -17.9692
            33  C1c C    39.7728  -17.2715
            34  C1c C    40.9813  -17.9692
            35  C1c C    42.1897  -17.2715
            36  C1b C    43.3982  -17.9692
            37  O1a O    44.6067  -17.2715
            38  S4a S    37.3675  -15.8760
            39  O1a O    38.5643  -19.3644
            40  O1a O    39.7728  -15.8762
            41  O1a O    40.9813  -19.3646
            42  O1a O    42.1897  -15.8761
            43  O1d O    37.3560  -14.4806 #-
            44  O1d O    23.8001  -15.8758
            45  O1d O    26.5999  -15.8761
            46  O1d O    38.7799  -15.8758
            47  O1d O    35.9801  -15.8761
            48  Z   Na   24.9200  -13.3000 #+
            49  Z   Na   37.0300  -13.5100 #+
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1
            19   18  17 1
            20   19  16 1
            21   18  20 1
            22   18  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   20  28 1 #Down
            30   23  29 1 #Down
            31   24  30 1 #Down
            32   25  31 1 #Up
            33   19  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   19  38 1
            40   32  39 1 #Up
            41   33  40 1 #Up
            42   34  41 1 #Up
            43   35  42 1 #Down
            44   38  43 1
            45   21  44 2
            46   21  45 2
            47   38  46 2
            48   38  47 2
///
ENTRY       D02521                      Drug
NAME        Aldesulfone sodium (INN);
            Sulfoxone sodium;
            Diasone sodium (TN)
FORMULA     C14H14N2O6S3. 2Na
EXACT_MASS  447.9809
MOL_WEIGHT  448.4453
REMARK      ATC code: J04BA03
EFFICACY    Antibacterial (leprostatic)
COMMENT     Diaminodiphenylsulfone derivative
DBLINKS     CAS: 144-75-2
            PubChem: 17396695
            LigandBox: D02521
            NIKKAJI: J10.215F
ATOM        27
            1   S4a S    26.6688  -15.1449
            2   C8y C    27.8848  -15.8581
            3   C8y C    25.4587  -15.8522
            4   O1d O    25.6633  -14.1510
            5   O1d O    27.6627  -14.1510
            6   C8x C    29.1008  -15.1508
            7   C8x C    27.8848  -17.2612
            8   C8x C    24.2428  -15.1449
            9   C8x C    25.4587  -17.2553
            10  C8x C    30.3051  -15.8522
            11  C8x C    29.1008  -17.9568
            12  C8x C    23.0209  -15.8522
            13  C8x C    24.2428  -17.9568
            14  C8y C    30.3168  -17.2612
            15  C8y C    23.0209  -17.2553
            16  N1b N    31.5212  -17.9685
            17  N1b N    21.8108  -17.9568
            18  C1b C    20.6089  -17.2658
            19  S4a S    19.4092  -17.9616
            20  O1d O    18.2160  -17.2756
            21  O1d O    19.4117  -19.3741 #-
            22  C1b C    32.7362  -17.2789
            23  S4a S    33.9209  -17.9747
            24  O1d O    35.1292  -17.2889
            25  O1d O    33.9805  -19.3743 #-
            26  Z   Na   16.8385  -19.3041 #+
            27  Z   Na   35.7268  -19.3041 #+
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 1
            25   23  24 2
            26   23  25 1
///
ENTRY       D02522                      Drug
NAME        Thiazosulfone (INN);
            Thiazolsulfone;
            Promizole (TN)
FORMULA     C9H9N3O2S2
EXACT_MASS  255.0136
MOL_WEIGHT  255.3167
EFFICACY    Antibacterial
DBLINKS     CAS: 473-30-3
            PubChem: 17396696
            LigandBox: D02522
            NIKKAJI: J2.052D
ATOM        16
            1   C8y C    30.4343  -17.1940
            2   S4a S    31.6493  -16.4887
            3   C8x C    30.4343  -18.5986
            4   C8x C    29.2253  -16.4887
            5   C8y C    32.8700  -17.1940
            6   C8x C    29.2253  -19.2977
            7   C8x C    28.0102  -17.1940
            8   C8y C    28.0102  -18.5986
            9   N1a N    26.7896  -19.2977
            10  O3c O    30.6707  -15.5206
            11  O3c O    32.6399  -15.5206
            12  C8x C    32.9128  -18.5978
            13  N5x N    34.2625  -18.9935
            14  C8y C    35.0559  -17.8321
            15  S2x S    34.1966  -16.7186
            16  N1a N    36.4243  -17.8620
BOND        17
            1     1   4 2
            2     2   5 1
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     8   9 1
            7     7   8 2
            8     1   2 1
            9     1   3 1
            10    2  10 2
            11    2  11 2
            12    5  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    5  15 1
            17   14  16 1
///
ENTRY       D02523                      Drug
NAME        Erythromycin acistrate (USAN);
            Erasis (TN)
FORMULA     C39H69NO14. C18H36O2
EXACT_MASS  1059.7433
MOL_WEIGHT  1060.4407
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Active form of prodrug: Erythromycin [DR:D00140]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 96128-89-1
            PubChem: 17396697
            LigandBox: D02523
ATOM        74
            1   C1y C    14.7668  -16.0137
            2   C1z C    14.7668  -14.6627
            3   C1y C    13.5933  -16.6836
            4   O2a O    16.7304  -16.7236
            5   C1x C    13.5933  -13.9871
            6   O1a O    15.7858  -13.6837
            7   C1a C    16.0377  -15.0919
            8   C1y C    13.5933  -18.0347
            9   C1a C    12.6312  -15.6710
            10  C1y C    13.5933  -12.6303
            11  O2a O    14.3261  -19.3800
            12  C1y C    12.4311  -18.7103
            13  C5x C    12.4311  -11.9604
            14  C1a C    14.7668  -11.9604
            15  C1y C    15.4817  -21.9450
            16  C7x C    11.2575  -18.0347
            17  C1a C    12.4311  -20.0612
            18  C1y C    11.2575  -12.6303
            19  O5x O    12.4311  -10.6093
            20  C1x C    15.4817  -23.2903
            21  O2x O    16.6554  -21.2695
            22  O7x O    11.2575  -16.6836
            23  O6a O    10.2098  -18.9736
            24  C1y C    11.2575  -13.9871
            25  C1a C    10.0897  -11.9604
            26  C1z C    16.6554  -23.9716
            27  C1y C    17.8174  -21.9450
            28  C1y C    10.0897  -16.0137
            29  C1z C    10.0897  -14.6627
            30  O1a O    12.4311  -14.6627
            31  C1y C    17.8174  -23.2903
            32  O2a O    16.6554  -25.2827
            33  C1a C    18.0866  -24.9449
            34  C1b C     8.9217  -16.6836
            35  C1a C     8.8531  -15.2235
            36  O1a O     8.8531  -13.9815
            37  O1a O    18.9911  -23.9716
            38  C1a C    17.7431  -26.2331
            39  C1a C     8.9564  -17.7941
            40  C1a C    19.0133  -21.2569
            41  C1y C    17.7947  -15.8268
            42  C1y C    18.5255  -17.0533
            43  C1y C    19.9130  -17.0606
            44  C1x C    20.6132  -15.8626
            45  C1y C    19.9091  -14.6279
            46  O2x O    18.5215  -14.6205
            47  C1a C    20.6149  -13.4203
            48  O7a O    17.8402  -18.2516
            49  C7a C    17.7907  -19.6049
            50  O6a O    16.5869  -20.2428
            51  C1a C    18.9868  -20.3552
            52  N1c N    20.5878  -18.2437
            53  C1a C    20.5758  -19.6051
            54  C1a C    21.9432  -17.8911
            55  C6a C    24.8960  -23.4904
            56  C1b C    26.0977  -24.1842
            57  O6a O    23.6944  -24.1842
            58  C1b C    27.2826  -23.4999
            59  C1b C    28.4594  -24.1794
            60  C1b C    29.6400  -23.4975
            61  C1b C    30.8190  -24.1781
            62  C1b C    31.9985  -23.4969
            63  C1b C    33.1781  -24.1778
            64  C1b C    34.3573  -23.4967
            65  C1b C    35.5370  -24.1777
            66  C1b C    36.7162  -23.4966
            67  C1b C    37.8958  -24.1777
            68  C1b C    39.0751  -23.4966
            69  C1b C    40.2547  -24.1777
            70  C1b C    41.4340  -23.4966
            71  C1b C    42.6136  -24.1777
            72  C1b C    43.7928  -23.4966
            73  C1a C    44.9725  -24.1777
            74  O6a O    24.8960  -22.1029
BOND        75
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     5  10 1
            10    8  11 1 #Down
            11    8  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   15  11 1 #Down
            15   12  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 2
            23   18  24 1
            24   18  25 1 #Up
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   26  31 1
            31   26  32 1 #Down
            32   26  33 1
            33   28  34 1 #Down
            34   29  35 1 #Down
            35   29  36 1 #Up
            36   31  37 1 #Down
            37   32  38 1
            38   34  39 1
            39   27  31 1
            40   28  29 1
            41   27  40 1 #Up
            42   41   4 1 #Down
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   41  46 1
            49   45  47 1 #Down
            50   42  48 1 #Up
            51   48  49 1
            52   49  50 2
            53   49  51 1
            54   43  52 1 #Down
            55   52  53 1
            56   52  54 1
            57   55  56 1
            58   55  57 1
            59   56  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   55  74 2
///
ENTRY       D02524                      Drug
NAME        Erythromycin gluceptate (USP);
            Erythromycin glucoheptonate;
            Ilotycin gluceptate (TN)
FORMULA     C37H67NO13. C7H14O8
EXACT_MASS  959.5301
MOL_WEIGHT  960.108
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 23067-13-2
            PubChem: 17396698
            LigandBox: D02524
            NIKKAJI: J244.808D
ATOM        66
            1   C1c C    33.7070  -21.6382
            2   C1c C    34.9626  -22.3357
            3   C1c C    32.5213  -22.3357
            4   O1a O    33.7070  -20.2431
            5   C1c C    36.1483  -21.6382
            6   O1a O    34.8928  -23.7308
            7   C1c C    31.2657  -21.6382
            8   O1a O    32.5213  -23.7308
            9   C6a C    37.3342  -22.3357
            10  O1a O    36.1483  -20.2431
            11  C1b C    30.0799  -22.3357
            12  O1a O    31.2657  -20.2431
            13  O6a O    37.3342  -23.7308
            14  O6a O    38.5199  -21.6382
            15  O1a O    28.8940  -21.7080
            16  C1y C    21.3277  -17.1158
            17  C1z C    21.3277  -15.7501
            18  C1y C    20.1414  -17.7929
            19  O2a O    23.3125  -17.8334
            20  C1x C    20.1414  -15.0672
            21  O1a O    22.3577  -14.7606
            22  C1a C    22.6123  -16.1840
            23  C1y C    20.1414  -19.1586
            24  C1a C    19.1690  -16.7693
            25  C1y C    24.8932  -17.1173
            26  C1y C    20.1414  -13.6957
            27  O2a O    20.8822  -20.5184
            28  C1y C    18.9668  -19.8416
            29  C1y C    26.0634  -17.8097
            30  O2x O    24.9052  -15.7521
            31  C5x C    18.9668  -13.0186
            32  C1a C    21.3277  -13.0186
            33  C1y C    22.4009  -20.9371
            34  C7x C    17.7805  -19.1586
            35  C1a C    18.9668  -21.2070
            36  C1y C    27.2511  -17.1469
            37  O1a O    26.0543  -19.1800
            38  C1y C    26.0978  -15.0866
            39  C1y C    17.7805  -13.6957
            40  O5x O    18.9668  -11.6529
            41  C1x C    22.4009  -22.2971
            42  O2x O    23.5873  -20.2543
            43  O7x O    17.7805  -17.7929
            44  O6a O    16.7214  -20.1077
            45  C1x C    27.2655  -15.7868
            46  N1c N    28.4262  -17.8366
            47  C1a C    26.1175  -13.7236
            48  C1y C    17.7805  -15.0672
            49  C1a C    16.6000  -13.0186
            50  C1z C    23.5873  -22.9857
            51  C1y C    24.7619  -20.9371
            52  C1y C    16.6000  -17.1158
            53  C1z C    16.6000  -15.7501
            54  O1a O    18.9668  -15.7501
            55  C1y C    24.7619  -22.2971
            56  O2a O    23.5873  -24.3109
            57  C1a C    25.0340  -23.9695
            58  C1a C    25.9482  -20.2601
            59  C1b C    15.4194  -17.7929
            60  C1a C    15.3500  -16.3170
            61  O1a O    15.3500  -15.0615
            62  O1a O    25.9482  -22.9857
            63  C1a C    24.6867  -25.2716
            64  C1a C    15.4544  -18.9155
            65  C1a C    29.6747  -17.1278
            66  C1a C    28.4167  -19.2008
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 2
            13    9  14 1
            14   11  15 1
            15   16  17 1
            16   16  18 1
            17   16  19 1 #Down
            18   17  20 1
            19   17  21 1 #Up
            20   17  22 1 #Down
            21   18  23 1
            22   18  24 1 #Down
            23   25  19 1 #Down
            24   20  26 1
            25   23  27 1 #Down
            26   23  28 1
            27   25  29 1
            28   25  30 1
            29   26  31 1
            30   26  32 1 #Down
            31   33  27 1 #Down
            32   28  34 1
            33   28  35 1 #Up
            34   29  36 1
            35   29  37 1 #Up
            36   30  38 1
            37   31  39 1
            38   31  40 2
            39   33  41 1
            40   33  42 1
            41   34  43 1
            42   34  44 2
            43   36  45 1
            44   36  46 1 #Down
            45   38  47 1 #Down
            46   39  48 1
            47   39  49 1 #Up
            48   41  50 1
            49   42  51 1
            50   43  52 1
            51   48  53 1
            52   48  54 1 #Up
            53   50  55 1
            54   50  56 1 #Down
            55   50  57 1
            56   51  58 1 #Up
            57   52  59 1 #Down
            58   53  60 1 #Down
            59   53  61 1 #Up
            60   55  62 1 #Down
            61   56  63 1
            62   59  64 1
            63   38  45 1
            64   51  55 1
            65   52  53 1
            66   46  65 1
            67   46  66 1
///
ENTRY       D02525                      Drug
NAME        Erythromycin propionate (USAN)
FORMULA     C40H71NO14
EXACT_MASS  789.4875
MOL_WEIGHT  789.99
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Active form of prodrug: Erythromycin [DR:D00140]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 134-36-1
            PubChem: 17396699
            LigandBox: D02525
            NIKKAJI: J5.592A
ATOM        55
            1   C1y C    27.5803  -10.5165
            2   C1z C    27.5803   -9.1533
            3   C1y C    26.3962  -11.1924
            4   O2a O    30.1215  -11.5828
            5   C1x C    26.3962   -8.4717
            6   O1a O    28.6084   -8.1656
            7   C1a C    28.8626   -9.5864
            8   C1y C    26.3962  -12.5556
            9   C1a C    25.4255  -10.1707
            10  C1y C    31.3493   -8.8380
            11  C1y C    26.3962   -7.1027
            12  O2a O    27.1356  -13.9130
            13  C1y C    25.2236  -13.2373
            14  C1y C    32.5174   -9.5292
            15  O2x O    31.3613   -7.4753
            16  C5x C    25.2236   -6.4268
            17  C1a C    27.5803   -6.4268
            18  C1y C    28.6516  -14.3309
            19  C7x C    24.0395  -12.5556
            20  C1a C    25.2236  -14.6003
            21  C1y C    33.7729   -8.8676
            22  O7a O    32.5783  -11.7369
            23  C1y C    32.5517   -6.8110
            24  C1y C    24.0395   -7.1027
            25  O5x O    25.2236   -5.0636
            26  C1x C    28.6516  -15.6884
            27  O2x O    29.8358  -13.6494
            28  O7x O    24.0395  -11.1924
            29  O6a O    22.9824  -13.5029
            30  C1x C    33.7173   -7.5100
            31  N1c N    34.8758   -9.5560
            32  C1a C    32.5714   -5.4505
            33  C1y C    24.0395   -8.4717
            34  C1a C    22.8612   -6.4268
            35  C1z C    29.8358  -16.3758
            36  C1y C    31.0082  -14.3309
            37  C1y C    22.8612  -10.5165
            38  C1z C    22.8612   -9.1533
            39  O1a O    25.2236   -9.1533
            40  C1y C    31.0082  -15.6884
            41  O2a O    29.8358  -17.6986
            42  C1a C    31.2798  -17.3578
            43  C1a C    32.1924  -13.6552
            44  C1b C    21.6827  -11.1924
            45  C1a C    21.6135   -9.7192
            46  O1a O    21.6135   -8.4660
            47  O1a O    32.1924  -16.3758
            48  C1a C    30.9332  -18.6575
            49  C1a C    21.7177  -12.3129
            50  C1a C    36.1221   -8.8485
            51  C7a C    33.7745  -12.4386
            52  O6a O    33.7745  -13.8386
            53  C1b C    34.9542  -11.7630
            54  C1a C    36.1447  -12.4561
            55  C1a C    34.8758  -10.9560
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   22  51 1
            54   51  52 2
            55   51  53 1
            56   53  54 1
            57   31  55 1
///
ENTRY       D02526                      Drug
NAME        Guanofuracin;
            Guanofuracin (TN)
FORMULA     C6H7N5O3. HCl
EXACT_MASS  233.0316
MOL_WEIGHT  233.6124
EFFICACY    Antibacterial
DBLINKS     CAS: 946-48-5
            PubChem: 17396700
            LigandBox: D02526
            NIKKAJI: J262.813I
ATOM        15
            1   X   Cl   38.1389  -16.4209
            2   C8y C    29.3042  -15.9118
            3   C2b C    30.5069  -15.2175
            4   N2b N    31.7096  -15.9118
            5   N1b N    32.9123  -15.2175
            6   C2c C    34.1149  -15.9118
            7   N1a N    35.3177  -15.2175
            8   N2a N    34.1149  -17.3005
            9   O2x O    28.1675  -15.1139
            10  C8y C    27.0574  -15.9484
            11  C8x C    27.5081  -17.2621
            12  C8x C    28.8966  -17.3095
            13  N2b N    25.8548  -15.2541 #+
            14  O3a O    24.5132  -16.0873 #-
            15  O3a O    25.8543  -13.8983
BOND        14
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     2   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11    2  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       D02527                      Drug
NAME        Aminopterin sodium (INN)
FORMULA     C19H18N8O5. 2Na
EXACT_MASS  484.1196
MOL_WEIGHT  484.3764
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
EFFICACY    Antineoplastic, Antimetabolite
INTERACTION  
DBLINKS     CAS: 58602-66-7
            PubChem: 17396701
            LigandBox: D02527
            NIKKAJI: J89.991G
ATOM        34
            1   C8y C    10.7800   -5.9500
            2   N5x N    10.7800   -7.3500
            3   C8y C    11.9924   -8.0500
            4   C8y C    13.2049   -7.3500
            5   C8y C    13.2049   -5.9500
            6   N5x N    11.9924   -5.2500
            7   N5x N    14.4173   -8.0500
            8   C8y C    15.6297   -7.3500
            9   C8x C    15.6297   -5.9500
            10  N5x N    14.4173   -5.2500
            11  N1a N     9.5676   -5.2500
            12  N1a N    11.9924   -9.4498
            13  C1b C    16.8273   -8.0415
            14  N1b N    18.0156   -7.3555
            15  C8y C    19.2064   -8.0431
            16  C8x C    19.2064   -9.4498
            17  C8x C    20.4188  -10.1498
            18  C8y C    21.6312   -9.4498
            19  C8x C    21.6312   -8.0432
            20  C8x C    20.4188   -7.3431
            21  C5a C    22.8428  -10.1493
            22  N1b N    24.0377   -9.4593
            23  O5a O    22.8429  -11.5498
            24  C1c C    25.2254  -10.1449
            25  C1b C    26.4165   -9.4570
            26  C1b C    27.6060  -10.1438
            27  C6a C    25.2255  -11.5498
            28  O6a O    26.4189  -12.2388 #-
            29  O6a O    23.9940  -12.2611
            30  C6a C    28.7961   -9.4565
            31  O6a O    29.9862  -10.1435 #-
            32  O6a O    28.7962   -8.0502
            33  Z   Na   28.1400  -12.3200 #+
            34  Z   Na   31.9200  -10.1500 #+
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   26  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D02528                      Drug
NAME        Furylfuramide;
            AF-2 (TN)
FORMULA     C11H8N2O5
EXACT_MASS  248.0433
MOL_WEIGHT  248.1916
REMARK      Same as: C19558
EFFICACY    Food additive (antibacterial)
COMMENT     5-Nitrofuran derivative
DBLINKS     CAS: 3688-53-7
            PubChem: 17396702
            ChEBI: 15660
            LigandBox: D02528
            NIKKAJI: J2.190C
ATOM        18
            1   C8y C    32.2969  -16.8280
            2   C2c C    31.0742  -17.5340
            3   C2b C    29.8685  -16.8377
            4   C8y C    28.6709  -17.5291
            5   O2x O    27.5568  -16.7006
            6   C8y C    26.4291  -17.5075
            7   C8x C    26.8480  -18.8294
            8   C8x C    28.2347  -18.8394
            9   N2b N    25.2064  -16.8015 #+
            10  O3a O    23.9835  -17.5075 #-
            11  O3a O    25.2069  -15.4164
            12  C5a C    31.0743  -18.9000
            13  N1a N    32.2911  -19.6024
            14  O5a O    29.8662  -19.5976
            15  O2x O    32.2969  -15.4280
            16  C8x C    33.6284  -17.2606
            17  C8x C    34.4513  -16.1280
            18  C8x C    33.6284  -14.9954
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     4   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15    1  15 1
            16    1  16 2
            17   16  17 1
            18   17  18 2
            19   15  18 1
///
ENTRY       D02529                      Drug
NAME        Panazon;
            Panazon (TN)
FORMULA     C14H12N6O6. HCl
EXACT_MASS  396.0585
MOL_WEIGHT  396.7426
EFFICACY    Antibacterial (veterinary)
DBLINKS     CAS: 2315-20-0
            PubChem: 17396703
            LigandBox: D02529
ATOM        27
            1   C2b C    23.5195  -16.6740
            2   C2b C    22.3061  -15.9482
            3   C8y C    21.1739  -16.6913
            4   O2x O    20.7327  -18.0383
            5   C8x C    20.0242  -15.8611
            6   C8y C    19.3277  -18.0383
            7   C8x C    18.8864  -16.6913
            8   N2b N    18.4973  -19.1821 #+
            9   O3a O    17.0981  -19.0312
            10  O3a O    19.0721  -20.4653 #-
            11  C2c C    24.7324  -15.9600
            12  C2b C    25.9449  -16.6600
            13  C2b C    27.1573  -15.9600
            14  C8y C    28.3697  -16.6600
            15  N2b N    24.7265  -14.5601
            16  C8x C    28.5158  -18.0501
            17  C8x C    29.8831  -18.3408
            18  C8y C    30.5820  -17.1303
            19  O2x O    29.6467  -16.0915
            20  N2b N    31.9800  -16.9133 #+
            21  O3a O    32.8192  -18.1380
            22  O3a O    32.5413  -15.7231 #-
            23  N1b N    25.9000  -13.8600
            24  C2c C    25.9000  -12.4600
            25  N1a N    27.1124  -11.7600
            26  N2a N    24.6876  -11.7600
            27  X   Cl   32.9700  -11.9000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    6   7 2
            11    1  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   11  15 2
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 1
            21   18  20 1
            22   20  21 2
            23   20  22 1
            24   15  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D02530            Mixture   Drug
NAME        Colistin sulfate and fradiomycin sulfate;
            Colimy foam (TN)
FORMULA     C55H95N16O13R. C22H41N5O13(R1)(R2). 3H2SO4. xH2SO4
COMPONENT   Colistin sulfate [DR:D02138], Fradiomycin sulfate [DR:D01618]
EFFICACY    Antibacterial
COMMENT     Fradiomycin sulfate B (R1=H, R2=CH2NH2), Fradiomycin sulfate C (R1=CH2NH2, R2=H)
DBLINKS     PubChem: 17396704
///
ENTRY       D02531            Mixture   Drug
NAME        Bacitracin zinc, neomycin sulfate and polymixin B sulfate;
            Neosporin (TN)
COMPONENT   Bacitracin zinc [DR:D03048], Neomycin sulfate [DR:D01618], Polymixin B sulfate [DR:D01066]
REMARK      Product: D02531<US>
EFFICACY    Antibiotic (topical)
  DISEASE   Blepharitis [DS:H01644]
COMMENT     Fradiomycin sulfate B (R1 = -H, R2 = -CH2NH2)
            Fradiomycin sulfate C (R1 = -CH2NH2, R2 = -H)
DBLINKS     PubChem: 47205809
///
ENTRY       D02534                      Drug
NAME        Nitrovin (BAN);
            Difurazone;
            Nitrovin (TN)
FORMULA     C14H12N6O6
EXACT_MASS  360.0818
MOL_WEIGHT  360.2817
REMARK      Same as: C19487
EFFICACY    Food additive (veterinary), Growth stimulant (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 804-36-4
            PubChem: 17396705
            ChEBI: 82516
            LigandBox: D02534
            NIKKAJI: J4.527F
ATOM        26
            1   C8y C    15.0724  -18.2700
            2   C2b C    16.2849  -17.5700
            3   C2b C    17.4973  -18.2700
            4   C2c C    18.7097  -17.5700
            5   C2b C    19.9222  -18.2700
            6   C2b C    21.1346  -17.5700
            7   C8y C    22.3470  -18.2700
            8   N2b N    18.7097  -16.1701
            9   N1b N    19.9074  -15.4786
            10  C2c C    19.9075  -14.0703
            11  N1a N    21.0993  -13.3821
            12  N2a N    18.6745  -13.3581
            13  O2x O    13.8947  -17.4793
            14  C8y C    12.7773  -18.3546
            15  C8x C    13.2644  -19.6878
            16  C8x C    14.6829  -19.6364
            17  N2b N    11.5648  -17.6546 #+
            18  O3a O    10.2824  -18.3546 #-
            19  C8x C    22.7535  -19.6044
            20  C8x C    24.1514  -19.6309
            21  C8y C    24.6086  -18.3097
            22  O2x O    23.4932  -17.4666
            23  O3a O    27.0334  -18.3097 #-
            24  N2b N    25.8210  -17.6097 #+
            25  O3a O    11.5650  -16.2401
            26  O3a O    25.8212  -16.2400
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     4   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    1  16 2
            17   14  17 1
            18   17  18 1
            19    7  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23    7  22 1
            24   23  24 1
            25   21  24 1
            26   17  25 2
            27   24  26 2
///
ENTRY       D02535                      Drug
NAME        Timepidium bromide hydrate (JP18);
            Sesden (TN)
FORMULA     C17H22NOS2. Br. H2O
EXACT_MASS  417.0432
MOL_WEIGHT  418.412
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 1249
            ATC code: A03AB19
            Chemical structure group: DG00041
            Product (DG00041): D02535<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 17396706
            LigandBox: D02535
ATOM        23
            1   O0  O    29.0527  -21.0950
            2   C1x C    19.2316  -23.0812
            3   C1y C    20.4413  -23.7928
            4   C1x C    21.6511  -23.0812
            5   C2y C    21.6511  -21.7292
            6   C1x C    20.4413  -21.0176
            7   N2y N    19.2316  -21.7292 #+
            8   O2a O    20.4413  -25.2160
            9   C1a C    19.2316  -25.9276
            10  C2c C    22.8608  -21.0176
            11  C8y C    24.0705  -21.6580
            12  C8y C    22.8608  -19.5944
            13  C8x C    21.7222  -18.7405
            14  C8x C    22.1492  -17.3884
            15  C8x C    23.5724  -17.4596
            16  S2x S    23.9993  -18.7405
            17  C8x C    24.5686  -23.0100
            18  C8x C    25.9206  -23.0100
            19  C8x C    26.3476  -21.6580
            20  S2x S    25.2090  -20.8753
            21  C1a C    17.9962  -21.0226
            22  C1a C    19.2316  -20.3060
            23  X   Br   19.3028  -18.0289 #-
BOND        23
            1     4   5 1
            2     5  10 2
            3     5   6 1
            4    10  11 1
            5     6   7 1
            6    10  12 1
            7     7   2 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  12 1
            13    2   3 1
            14    3   8 1
            15    3   4 1
            16   11  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  11 1
            21    8   9 1
            22    7  21 1
            23    7  22 1
///
ENTRY       D02536                      Drug
NAME        Pyrithioxine hydrochloride (JAN);
            Pyrithioxine dihydrochloride hydrate;
            Pyritinol dihydrochloride
FORMULA     C16H20N2O4S2. 2HCl. H2O
EXACT_MASS  458.0504
MOL_WEIGHT  459.4082
REMARK      ATC code: N06BX02
            Chemical structure group: DG00976
EFFICACY    Nootropic
DBLINKS     PubChem: 17396707
            LigandBox: D02536
ATOM        27
            1   C8y C    14.7648  -15.9538
            2   C8y C    14.7648  -17.3532
            3   C8y C    16.0242  -18.0529
            4   C8y C    17.2137  -17.3532
            5   C8x C    17.2137  -15.9538
            6   N5x N    16.0242  -15.2542
            7   C1b C    18.4032  -18.0529
            8   S3a S    19.5926  -17.3532
            9   S3a S    20.8521  -18.0529
            10  C1b C    22.0415  -17.3532
            11  C8y C    23.2310  -18.0529
            12  C8y C    23.2310  -19.4523
            13  C8y C    24.4904  -20.1520
            14  C8y C    25.6799  -19.4523
            15  N5x N    25.6799  -18.0529
            16  C8x C    24.4904  -17.3532
            17  C1b C    22.0415  -20.1520
            18  O1a O    24.4904  -21.5513
            19  C1a C    26.8694  -20.1520
            20  C1b C    16.0242  -19.4523
            21  O1a O    22.0415  -21.5513
            22  O1a O    14.7648  -20.1520
            23  O1a O    13.5753  -18.0529
            24  C1a C    13.5753  -15.2542
            25  X   Cl   31.5570  -16.5126
            26  O0  O    31.8347  -19.5226
            27  X   Cl   31.5570  -16.5126
BOND        25
            1     6   1 1
            2     4   7 1
            3     1   2 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    7   8 1
            11   12  17 1
            12    2   3 1
            13   13  18 1
            14    8   9 1
            15   14  19 1
            16    3   4 2
            17    3  20 1
            18    9  10 1
            19   17  21 1
            20    4   5 1
            21   20  22 1
            22   10  11 1
            23    2  23 1
            24    5   6 2
            25    1  24 1
BRACKET     1    29.9600  -17.2200   29.9600  -15.7500
            1    32.4100  -15.7500   32.4100  -17.2200
            1  2
  ORIGINAL  1   25
  REPEAT    1   27
///
ENTRY       D02537                      Drug
NAME        Dronedarone (INN)
FORMULA     C31H44N2O5S
EXACT_MASS  556.2971
MOL_WEIGHT  556.7565
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01456  Adrenergic receptor agonist
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: C01BD07
            Chemical structure group: DG00207
            Product (DG00207): D03914<US>
EFFICACY    Antiarrhythmic
COMMENT     Amiodarone derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            KCND3 [HSA:3752] [KO:K04893]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNJ3 [HSA:3760] [KO:K04997]
            KCNJ5 [HSA:3762] [KO:K04999]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 141626-36-0
            PubChem: 17396708
            ChEBI: 50659
            LigandBox: D02537
            NIKKAJI: J631.227F
ATOM        39
            1   C8y C    22.8367  -17.7635
            2   C8x C    22.8367  -19.1718
            3   C8x C    24.0563  -19.8760
            4   C8y C    25.2760  -19.1718
            5   C8y C    25.2760  -17.7635
            6   C8x C    24.0563  -17.0594
            7   O2x O    26.6154  -19.6070
            8   C8y C    27.4432  -18.4677
            9   C8y C    26.6154  -17.3284
            10  N1b N    21.6172  -17.0594
            11  S4a S    20.4146  -17.7539
            12  C1a C    19.1949  -18.4580
            13  O3c O    21.1296  -18.9929
            14  O3c O    19.7219  -16.5537
            15  C5a C    26.6154  -15.9201
            16  C8y C    27.8471  -15.2087
            17  O5a O    25.4191  -15.2294
            18  C1b C    28.8220  -18.4677
            19  C8x C    29.0672  -15.9128
            20  C8x C    30.2867  -15.2085
            21  C8y C    30.2863  -13.8002
            22  C8x C    29.0664  -13.0960
            23  C8x C    27.8468  -13.8004
            24  O2a O    31.5077  -13.0947
            25  C1b C    32.7291  -13.7996
            26  C1b C    33.9139  -13.1152
            27  C1b C    35.1174  -13.8099
            28  N1c N    36.3111  -13.1205
            29  C1b C    37.5100  -13.8127
            30  C1b C    38.7060  -13.1219
            31  C1b C    29.5262  -17.2481
            32  C1b C    30.9343  -17.2481
            33  C1a C    31.6289  -16.0454
            34  C1b C    36.3110  -11.7080
            35  C1b C    37.5118  -11.0146
            36  C1b C    38.7052  -11.7034
            37  C1a C    39.9039  -11.0110
            38  C1b C    39.9037  -13.8134
            39  C1a C    41.1003  -13.1223
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16    9  15 1
            17   15  16 1
            18   15  17 2
            19    8  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   18  31 1
            34   31  32 1
            35   32  33 1
            36   28  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   30  38 1
            41   38  39 1
///
ENTRY       D02538                      Drug
NAME        Sodium nifurstyrenate
FORMULA     C13H8NO5. Na
EXACT_MASS  281.03
MOL_WEIGHT  281.1961
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Anti-infective (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 54992-23-3
            PubChem: 17396709
            LigandBox: D02538
            NIKKAJI: J710B
ATOM        20
            1   Z   Na   21.0700  -17.5700 #+
            2   C8y C     8.8200  -19.6700
            3   C8x C     9.2400  -20.9300
            4   C8x C    10.6400  -20.9300
            5   C8y C    11.0600  -19.6000
            6   O2x O     9.9400  -18.7600
            7   N2b N     7.6300  -18.9700 #+
            8   O3a O     6.2300  -19.8800 #-
            9   O3a O     7.6300  -17.5700
            10  C2b C    12.2500  -18.9000
            11  C2b C    13.4400  -19.6000
            12  C8y C    14.6300  -18.9000
            13  C8x C    15.8481  -19.5901
            14  C8x C    16.9848  -18.8803
            15  C8y C    17.0434  -17.4803
            16  C8x C    15.8253  -16.7902
            17  C8x C    14.6186  -17.5000
            18  C6a C    18.2336  -16.8197
            19  O6a O    19.4006  -17.5200 #-
            20  O6a O    18.1880  -15.4012
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     2   6 1
            6     7   2 1
            7     7   8 1
            8     7   9 2
            9    10  11 2
            10   10   5 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   15  18 1
            19   18  19 1
            20   18  20 2
///
ENTRY       D02539                      Drug
NAME        Clinafloxacin hydrochloride (USAN)
FORMULA     C17H17ClFN3O3. HCl
EXACT_MASS  401.0709
MOL_WEIGHT  402.2475
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 105956-99-8
            PubChem: 17396710
            LigandBox: D02539
ATOM        26
            1   C8y C    18.0828  -14.7330
            2   C8y C    18.0828  -16.1423
            3   C8y C    19.2807  -16.8469
            4   C8y C    20.5490  -16.1423
            5   C8y C    20.5490  -14.7330
            6   C8x C    19.2807  -14.0283
            7   N4y N    21.7469  -16.8469
            8   C8x C    22.9448  -16.1423
            9   C8y C    22.9448  -14.7330
            10  C8y C    21.7469  -14.0283
            11  C6a C    24.1427  -14.0283
            12  O6a O    25.3406  -14.7330
            13  O6a O    24.1427  -12.6191
            14  C1y C    21.7469  -18.2562
            15  C1x C    21.0423  -19.4541
            16  C1x C    22.4515  -19.4541
            17  N1y N    16.8594  -16.8420
            18  C1x C    15.5974  -16.2737
            19  C1x C    14.6671  -17.2985
            20  C1y C    15.3541  -18.5000
            21  C1x C    16.7091  -18.2178
            22  N1a N    14.7842  -19.7648
            23  X   Cl   19.2634  -18.2561
            24  X   F    16.8594  -14.0333
            25  O5x O    21.7469  -12.6191
            26  X   Cl   29.5400  -16.3100
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15    7  14 1
            16   15  16 1
            17   16  14 1
            18   14  15 1
            19    2  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   20  22 1
            26    3  23 1
            27    1  24 1
            28   10  25 2
///
ENTRY       D02540                      Drug
NAME        Garenoxacin mesylate (USAN);
            Garenoxacin mesilate hydrate (JAN)
FORMULA     C23H20F2N2O4. CH4SO3. H2O
EXACT_MASS  540.1378
MOL_WEIGHT  540.5336
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 6241
            ATC code: J01MA19
            Product: D02540<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 223652-90-2
            PubChem: 17396711
            LigandBox: D02540
ATOM        37
            1   C8y C    25.0251  -15.3102
            2   C8x C    25.0251  -13.9059
            3   C8x C    26.2188  -13.2037
            4   C8y C    27.4826  -13.9059
            5   C8y C    27.4826  -15.3102
            6   C8y C    26.2188  -16.0123
            7   C8y C    28.6763  -13.2037
            8   C8y C    29.8700  -13.9059
            9   C8x C    29.8700  -15.3102
            10  N4y N    28.6763  -16.0123
            11  O5x O    28.6763  -11.7994
            12  C8y C    23.8314  -16.0123
            13  C8x C    23.8314  -17.4166
            14  C8x C    22.5676  -18.1188
            15  C8y C    21.3739  -17.4166
            16  C8y C    21.3739  -16.0123
            17  C8x C    22.5676  -15.3102
            18  O2a O    26.2188  -18.2566
            19  C6a C    31.0636  -13.2037
            20  O6a O    32.2573  -13.9059
            21  O6a O    31.0636  -11.7994
            22  C1x C    20.0398  -15.5910
            23  N1x N    19.1972  -16.7145
            24  C1y C    20.0398  -17.8379
            25  C1a C    19.6185  -19.1720
            26  C1y C    28.6763  -17.4166
            27  C1x C    27.9742  -18.6103
            28  C1x C    29.3785  -18.6103
            29  C1c C    25.0244  -18.9467
            30  X   F    25.0244  -20.3467
            31  X   F    23.7968  -18.2376
            32  C1a C    34.7198  -15.6608
            33  S4a S    36.1241  -15.6608
            34  O1d O    36.1241  -17.0651
            35  O1d O    37.5284  -15.6608
            36  O1d O    36.1241  -14.2565
            37  O0  O    36.8418  -18.6706
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    6  18 1
            21    8  19 1
            22   19  20 1
            23   19  21 2
            24   16  22 1
            25   22  23 1
            26   23  24 1
            27   15  24 1
            28   24  25 1 #Up
            29   10  26 1
            30   27  28 1
            31   28  26 1
            32   26  27 1
            33   18  29 1
            34   29  30 1
            35   29  31 1
            36   32  33 1
            37   33  34 2
            38   33  35 1
            39   33  36 2
///
ENTRY       D02541                      Drug
NAME        Lomefloxacin mesylate (USAN)
FORMULA     C17H19F2N3O3. CH4SO3
EXACT_MASS  447.1276
MOL_WEIGHT  447.4535
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA07 S01AE04
            Chemical structure group: DG00621
            Product (DG00621): D00873<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 114394-67-1
            PubChem: 17396712
            LigandBox: D02541
ATOM        30
            1   C8y C    21.4900  -15.7500
            2   C8y C    21.4900  -14.3500
            3   N4y N    22.7500  -16.4500
            4   C8y C    20.3000  -16.4500
            5   C8y C    22.7500  -13.6500
            6   C8x C    20.3000  -13.6500
            7   C8x C    24.0100  -15.7500
            8   C1b C    22.7500  -17.8500
            9   C8y C    19.1100  -15.8200
            10  X   F    20.3000  -17.8500
            11  C8y C    24.0100  -14.3500
            12  O5x O    22.7500  -12.2500
            13  C8y C    19.1100  -14.4200
            14  N1y N    17.8500  -16.5200
            15  C6a C    25.2000  -13.6500
            16  X   F    17.8500  -13.7900
            17  C1x C    17.8500  -17.9200
            18  C1x C    16.6600  -15.8900
            19  O6a O    25.2000  -12.2500
            20  O6a O    26.3900  -14.3500
            21  C1y C    16.6600  -18.6900
            22  C1x C    15.4700  -16.5900
            23  N1x N    15.4700  -17.9900
            24  C1a C    16.6600  -20.0900
            25  C1a C    21.5600  -18.5500
            26  C1a C    30.5200  -16.2400
            27  S4a S    31.9200  -16.2400
            28  O1d O    31.9200  -17.6400
            29  O1d O    33.3200  -16.2400
            30  O1d O    31.9200  -14.8400
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1
            28   26  27 1
            29   27  28 2
            30   27  29 1
            31   27  30 2
///
ENTRY       D02542                      Drug
NAME        Tobramycin sulfate (USP);
            Nebcin (TN)
FORMULA     (C18H37N5O9)2. 5H2SO4
EXACT_MASS  1424.3552
MOL_WEIGHT  1425.4214
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB01 S01AA12
            Chemical structure group: DG00608
            Product (DG00608): D00063<JP/US> D02542<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
            30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 79645-27-5
            PubChem: 17396713
            LigandBox: D02542
ATOM        89
            1   C1y C    16.6047  -20.3920
            2   C1y C    16.6047  -21.7937
            3   C1y C    17.7961  -22.4945
            4   C1y C    19.0576  -21.7937
            5   C1y C    19.0576  -20.3920
            6   O2x O    17.7961  -19.6912
            7   C1b C    15.4133  -19.6912
            8   O1a O    14.2218  -20.3920
            9   O1a O    15.4133  -22.4945
            10  N1a N    17.7961  -23.8962
            11  O1a O    20.2490  -22.4945
            12  O2a O    20.2490  -19.6912
            13  C1y C    21.4404  -18.9904
            14  C1y C    22.7019  -19.6912
            15  C1x C    23.8933  -18.9904
            16  C1y C    23.8933  -17.5887
            17  C1y C    22.6318  -16.8879
            18  C1y C    21.4404  -17.5887
            19  N1a N    22.7019  -21.0929
            20  N1a N    25.0146  -16.8879
            21  O1a O    20.2490  -16.8879
            22  O2a O    22.6318  -15.4862
            23  C1y C    23.8232  -14.7854
            24  O2x O    25.0847  -15.4862
            25  C1y C    26.2761  -14.7854
            26  C1y C    26.2761  -13.3838
            27  C1x C    25.0146  -12.6829
            28  C1y C    23.8232  -13.3838
            29  C1b C    27.5376  -15.4862
            30  N1a N    27.5376  -16.8879
            31  O1a O    27.4675  -12.6128
            32  N1a N    22.6318  -12.6829
            33  S4a S    33.9151  -18.7101
            34  O1d O    33.9151  -20.1117
            35  O1d O    33.9151  -17.3084
            36  O1d O    35.3168  -18.7101
            37  O1d O    32.5135  -18.7101
            38  C1y C    16.6047  -20.3920
            39  C1y C    16.6047  -21.7937
            40  C1y C    17.7961  -22.4945
            41  C1y C    19.0576  -21.7937
            42  C1y C    19.0576  -20.3920
            43  O2x O    17.7961  -19.6912
            44  O2a O    20.2490  -19.6912
            45  C1y C    21.4404  -18.9904
            46  C1y C    22.7019  -19.6912
            47  C1x C    23.8933  -18.9904
            48  C1y C    23.8933  -17.5887
            49  C1y C    22.6318  -16.8879
            50  C1y C    21.4404  -17.5887
            51  O1a O    20.2490  -16.8879
            52  O2a O    22.6318  -15.4862
            53  C1y C    23.8232  -14.7854
            54  O2x O    25.0847  -15.4862
            55  C1y C    26.2761  -14.7854
            56  C1y C    26.2761  -13.3838
            57  C1x C    25.0146  -12.6829
            58  C1y C    23.8232  -13.3838
            59  N1a N    22.6318  -12.6829
            60  O1a O    27.4675  -12.6128
            61  C1b C    27.5376  -15.4862
            62  N1a N    27.5376  -16.8879
            63  N1a N    25.0146  -16.8879
            64  N1a N    22.7019  -21.0929
            65  O1a O    20.2490  -22.4945
            66  N1a N    17.7961  -23.8962
            67  O1a O    15.4133  -22.4945
            68  C1b C    15.4133  -19.6912
            69  O1a O    14.2218  -20.3920
            70  S4a S    33.9151  -18.7101
            71  O1d O    33.9151  -20.1117
            72  O1d O    33.9151  -17.3084
            73  O1d O    35.3168  -18.7101
            74  O1d O    32.5135  -18.7101
            75  S4a S    33.9151  -18.7101
            76  O1d O    33.9151  -20.1117
            77  O1d O    33.9151  -17.3084
            78  O1d O    35.3168  -18.7101
            79  O1d O    32.5135  -18.7101
            80  S4a S    33.9151  -18.7101
            81  O1d O    33.9151  -20.1117
            82  O1d O    33.9151  -17.3084
            83  O1d O    35.3168  -18.7101
            84  O1d O    32.5135  -18.7101
            85  S4a S    33.9151  -18.7101
            86  O1d O    33.9151  -20.1117
            87  O1d O    33.9151  -17.3084
            88  O1d O    35.3168  -18.7101
            89  O1d O    32.5135  -18.7101
BOND        88
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
            11    4  11 1 #Down
            12    5  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   16  20 1 #Up
            22   18  21 1 #Up
            23   17  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1 #Up
            32   29  30 1
            33   26  31 1 #Down
            34   28  32 1 #Down
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   42  43 1
            40   38  43 1
            41   38  68 1 #Up
            42   68  69 1
            43   39  67 1 #Down
            44   40  66 1 #Up
            45   41  65 1 #Down
            46   42  44 1 #Down
            47   45  44 1 #Down
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   45  50 1
            54   46  64 1 #Up
            55   48  63 1 #Up
            56   50  51 1 #Up
            57   49  52 1 #Down
            58   53  52 1 #Down
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   53  58 1
            65   55  61 1 #Up
            66   61  62 1
            67   56  60 1 #Down
            68   58  59 1 #Down
            69   33  34 2
            70   33  35 2
            71   33  36 1
            72   33  37 1
            73   70  71 2
            74   70  72 2
            75   70  73 1
            76   70  74 1
            77   75  76 2
            78   75  77 2
            79   75  78 1
            80   75  79 1
            81   80  81 2
            82   80  82 2
            83   80  83 1
            84   80  84 1
            85   85  86 2
            86   85  87 2
            87   85  88 1
            88   85  89 1
BRACKET     1    12.8100  -24.7100   12.8100  -11.2000
            1    29.4000  -11.2000   29.4000  -24.7100
            1  2
  ORIGINAL  1    1   2   3   4   5   6  12  13  14  15  16  17  18  21  22  23
            1   24  25  26  27  28  32  31  29  30  20  19  11  10   9   7   8
  REPEAT    1   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            1   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            2    31.2200  -20.6500   31.2200  -16.5900
            2    36.7500  -16.5900   36.7500  -20.6500
            2  5
  ORIGINAL  2   33  34  35  36  37
  REPEAT    2   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            2   86  87  88  89
///
ENTRY       D02543                      Drug
NAME        Amikacin (USP/INN)
FORMULA     C22H43N5O13
EXACT_MASS  585.2857
MOL_WEIGHT  585.6025
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C06820
            ATC code: D06AX12 J01GB06 S01AA21
            Chemical structure group: DG00403
            Product (DG00403): D00865<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 37517-28-5
            PubChem: 17396714
            ChEBI: 2637
            PDB-CCD: AKN
            LigandBox: D02543
            NIKKAJI: J19.345C
ATOM        40
            1   C1y C    16.3913  -20.1724
            2   C1y C    16.3913  -21.5733
            3   C1y C    17.5820  -22.2737
            4   C1y C    18.8429  -21.5733
            5   C1y C    18.8429  -20.1724
            6   O2x O    17.5820  -19.4719
            7   O2a O    20.0336  -19.4719
            8   C1y C    21.2244  -18.7714
            9   C1y C    22.4152  -19.4719
            10  C1x C    23.6760  -18.7714
            11  C1y C    23.6760  -17.3705
            12  C1y C    22.4152  -16.6701
            13  C1y C    21.2244  -17.3705
            14  O2a O    22.4152  -15.2692
            15  C1y C    23.6060  -14.5687
            16  C1b C    15.2005  -19.4719
            17  O1a O    14.0097  -20.1724
            18  O1a O    15.2005  -22.2737
            19  N1a N    17.5820  -23.6746
            20  O1a O    20.0336  -22.2737
            21  N1b N    22.4152  -20.8728
            22  C5a C    23.6060  -21.5733
            23  C1c C    24.8668  -20.8728
            24  C1b C    26.0576  -21.5733
            25  C1b C    27.2483  -20.8728
            26  N1a N    28.5091  -21.5733
            27  O2x O    24.8668  -15.2692
            28  C1y C    26.0576  -14.5687
            29  C1y C    26.0576  -13.1678
            30  C1y C    24.7967  -12.4673
            31  C1y C    23.6060  -13.1678
            32  C1b C    27.3184  -15.2692
            33  N1a N    27.3184  -16.6701
            34  O1a O    27.2483  -12.3973
            35  O1a O    24.7967  -11.0664
            36  O1a O    22.4152  -12.4673
            37  O5a O    23.6060  -22.9742
            38  O1a O    24.8668  -19.4719
            39  N1a N    24.7967  -16.6701
            40  O1a O    20.0336  -16.6701
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up
///
ENTRY       D02544                      Drug
NAME        Sisomicin (USAN/INN)
FORMULA     C19H37N5O7
EXACT_MASS  447.2693
MOL_WEIGHT  447.5264
SOURCE      Micromonospora inyoensis [TAX:47866]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C00494
            ATC code: J01GB08
            Chemical structure group: DG00610
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 32385-11-8
            PubChem: 17396715
            ChEBI: 9169
            PDB-CCD: SIS
            LigandBox: D02544
            NIKKAJI: J342.544D
ATOM        31
            1   C1y C    24.5413  -19.3649
            2   C1y C    25.7993  -20.0638
            3   C1y C    24.5413  -17.9671
            4   O2a O    23.3531  -20.0638
            5   C1x C    26.9875  -19.3649
            6   N1a N    25.7294  -21.4616
            7   C1y C    25.7993  -17.2682
            8   O1a O    23.3531  -17.2682
            9   C1y C    22.1650  -20.7627
            10  C1y C    26.9875  -17.9671
            11  O2a O    25.7993  -15.8703
            12  C1y C    22.1650  -22.1605
            13  O2x O    20.9070  -20.0638
            14  N1a N    28.3154  -17.6176
            15  C1y C    27.0573  -15.1714
            16  C1y C    20.9070  -22.8594
            17  O1a O    23.3531  -22.8594
            18  C1x C    19.7188  -20.7627
            19  O2x O    28.2455  -15.8703
            20  C1y C    27.0573  -13.7736
            21  C1z C    19.7188  -22.1605
            22  N1b N    20.9768  -24.2572
            23  C2y C    29.4336  -15.1714
            24  C1x C    28.2455  -13.0747
            25  N1a N    25.7993  -13.0747
            26  C1a C    19.9285  -25.2357
            27  C2x C    29.4336  -13.7736
            28  C1b C    30.6917  -15.8703
            29  N1a N    30.6917  -17.2682
            30  C1a C    18.5072  -22.8536
            31  O1a O    18.5064  -21.4605
BOND        33
            1    18  21 1
            2    24  27 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     3   8 1 #Up
            10    9   4 1 #Down
            11    5  10 1
            12    7  11 1 #Down
            13    9  12 1
            14    9  13 1
            15   10  14 1 #Up
            16   15  11 1 #Down
            17   12  16 1
            18   12  17 1 #Down
            19   13  18 1
            20   15  19 1
            21   15  20 1
            22   16  21 1
            23   16  22 1 #Up
            24   19  23 1
            25   20  24 1
            26   20  25 1 #Down
            27   22  26 1
            28   23  27 2
            29   23  28 1
            30   28  29 1
            31    7  10 1
            32   21  30 1 #Down
            33   21  31 1 #Up
///
ENTRY       D02545                      Drug
NAME        Isepamicin (USAN/INN)
FORMULA     C22H43N5O12
EXACT_MASS  569.2908
MOL_WEIGHT  569.6031
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB11
            Chemical structure group: DG00613
            Product (DG00613): D01826<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 58152-03-7
            PubChem: 17396716
            LigandBox: D02545
            NIKKAJI: J22.232A
ATOM        39
            1   C1y C    37.2107  -12.0591
            2   C1y C    37.2107  -10.6570
            3   C1y C    36.0189   -9.9559
            4   C1y C    34.7570  -10.6570
            5   C1y C    34.7570  -12.0591
            6   O2x O    36.0189  -12.7601
            7   O2a O    33.5652  -12.7601
            8   C1y C    33.5652  -14.1622
            9   C1y C    32.3734  -14.8633
            10  C1y C    32.3734  -16.2654
            11  C1y C    33.5652  -16.9665
            12  C1x C    34.7570  -16.2654
            13  C1y C    34.7570  -14.8633
            14  O2a O    31.1115  -16.9665
            15  C1b C    38.4025  -12.7601
            16  O1a O    33.5652   -9.9559
            17  N1a N    36.0189  -14.1622
            18  N1b N    33.5652  -18.3686
            19  O1a O    31.1115  -14.1622
            20  N1a N    38.4025  -14.1622
            21  C1y C    29.8415  -16.3554
            22  O2x O    29.7889  -14.9737
            23  C1x C    28.5180  -14.2893
            24  C1z C    27.3374  -15.0456
            25  C1y C    27.3899  -16.4273
            26  C1y C    28.6609  -17.1117
            27  O1a O    28.7134  -18.4934
            28  O1a O    26.2222  -14.3446
            29  N1b N    26.2092  -17.1836
            30  C1a C    24.9761  -16.5582
            31  O1a O    38.4025   -9.9559
            32  O1a O    36.0189   -8.5538
            33  C5a C    34.7794  -19.0696
            34  C1c C    35.9938  -18.3686
            35  C1b C    37.2080  -19.0696
            36  N1a N    38.4222  -18.3686
            37  O5a O    34.7794  -20.4715
            38  O1a O    35.9938  -16.9667
            39  C1a C    27.3374  -13.4356
BOND        41
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    21  22 1
            5    22  23 1
            6    23  24 1
            7    24  25 1
            8    25  26 1
            9    26  21 1
            10   11  12 1
            11   26  27 1 #Down
            12   12  13 1
            13   13   8 1
            14   24  28 1 #Up
            15    6   1 1
            16   25  29 1 #Up
            17   10  14 1 #Down
            18   29  30 1
            19    1  15 1 #Up
            20    5   7 1 #Down
            21    4  16 1 #Down
            22   13  17 1 #Up
            23    8   7 1 #Down
            24    2  31 1 #Down
            25   11  18 1 #Up
            26    3  32 1 #Up
            27    1   2 1
            28    9  19 1 #Up
            29    2   3 1
            30   15  20 1
            31    3   4 1
            32   21  14 1 #Down
            33    4   5 1
            34    5   6 1
            35   18  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   33  37 2
            40   34  38 1 #Up
            41   24  39 1 #Down
///
ENTRY       D02546                      Drug
NAME        Kainic acid hydrate (JP18);
            Digenin (TN)
FORMULA     C10H15NO4. H2O
EXACT_MASS  231.1107
MOL_WEIGHT  231.2457
SOURCE      Digenea simplex
EFFICACY    Anthelmintic
TARGET      GRIK [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 487-79-6
            PubChem: 17396717
            LigandBox: D02546
            NIKKAJI: J9.244D
ATOM        16
            1   O0  O    38.0664  -18.8631
            2   N1x N    30.8000  -21.7700
            3   C1x C    32.2000  -21.7700
            4   C1y C    32.6326  -20.4385
            5   C1y C    31.5000  -19.6156
            6   C1y C    30.3674  -20.4385
            7   C1b C    31.5000  -17.2900
            8   C6a C    32.7124  -16.5900
            9   O6a O    33.9079  -17.2804
            10  O6a O    32.7125  -15.1902
            11  C1a C    35.0575  -20.4385
            12  C2c C    33.8451  -19.7385
            13  C6a C    29.1549  -19.7385
            14  O6a O    27.9425  -20.4385
            15  O6a O    29.1549  -18.3404
            16  C2a C    33.8451  -18.3404
BOND        15
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     5   7 1 #Up
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10   11  12 1
            11    4  12 1 #Up
            12    6  13 1 #Down
            13   13  14 1
            14   13  15 2
            15   12  16 2
///
ENTRY       D02547                      Drug
NAME        Pamaquine;
            Plasmoquine [veterinary] (TN)
FORMULA     C19H29N3O
EXACT_MASS  315.2311
MOL_WEIGHT  315.4531
EFFICACY    Antimalarial (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 491-92-9
            PubChem: 17396718
            LigandBox: D02547
            NIKKAJI: J6.057G
ATOM        23
            1   C8y C    11.9700   -5.3900
            2   C8x C    11.9700   -6.7900
            3   C8y C    13.1824   -7.4900
            4   C8y C    14.3949   -6.7900
            5   C8y C    14.3949   -5.3900
            6   C8x C    13.1824   -4.6900
            7   N5x N    15.6073   -7.4900
            8   C8x C    16.8197   -6.7900
            9   C8x C    16.8197   -5.3900
            10  C8x C    15.6073   -4.6900
            11  O2a O    10.7576   -4.6900
            12  C1a C     9.5621   -5.3804
            13  N1b N    13.1824   -8.8898
            14  C1c C    14.3780   -9.5802
            15  C1b C    15.5652   -8.8948
            16  C1a C    14.3782  -10.9897
            17  C1b C    16.7566   -9.5828
            18  C1b C    17.9459   -8.8961
            19  N1c N    19.1362   -9.5834
            20  C1b C    20.3261   -8.8964
            21  C1a C    21.5161   -9.5836
            22  C1b C    19.1363  -10.9898
            23  C1a C    20.3290  -11.6785
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    3  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
///
ENTRY       D02548                      Drug
NAME        Mepacrine dihydrochloride;
            Quinacrine hydrochloride anhydrous;
            Giardiasis (TN)
FORMULA     C23H30ClN3O. 2HCl
EXACT_MASS  471.1611
MOL_WEIGHT  472.8787
REMARK      ATC code: P01AX05
            Chemical structure group: DG01012
EFFICACY    Antimalarial, Antiprotozoal
COMMENT     Acridine derivative
DBLINKS     CAS: 69-05-6
            PubChem: 17396719
            LigandBox: D02548
            NIKKAJI: J231.459B
ATOM        30
            1   C8x C     8.6100   -7.2100
            2   C8y C     8.6100   -8.6100
            3   C8x C     9.8224   -9.3100
            4   C8y C    11.0349   -8.6100
            5   C8y C    11.0349   -7.2100
            6   C8x C     9.8224   -6.5100
            7   N5x N    12.2473   -9.3100
            8   C8y C    13.4597   -8.6100
            9   C8y C    13.4597   -7.2100
            10  C8y C    12.2473   -6.5100
            11  C8x C    14.6722   -9.3100
            12  C8x C    15.8846   -8.6100
            13  C8y C    15.8846   -7.2100
            14  C8x C    14.6722   -6.5100
            15  X   Cl    7.3976   -9.3100
            16  O2a O    17.1011   -6.5077
            17  C1a C    18.2986   -7.1992
            18  N1b N    12.2473   -5.1100
            19  C1c C    13.4618   -4.4088
            20  C1b C    14.6583   -5.0998
            21  C1a C    13.4618   -3.0102
            22  C1b C    15.8451   -4.4146
            23  C1b C    17.0366   -5.1028
            24  N1c N    18.2260   -4.4161
            25  C1b C    19.4162   -5.1035
            26  C1b C    18.2262   -3.0102
            27  C1a C    19.4190   -2.3216
            28  C1a C    20.6062   -4.4165
            29  X   Cl   22.3300   -7.5600
            30  X   Cl   22.3300   -7.5600
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    2  15 1
            18   13  16 1
            19   16  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   26  27 1
            30   25  28 1
BRACKET     1    20.7900   -8.3300   20.7900   -6.7200
            1    23.1700   -6.7200   23.1700   -8.3300
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D02549                      Drug
NAME        Rifamycin (USAN/INN);
            Rifamycin SV
FORMULA     C37H47NO12
EXACT_MASS  697.3098
MOL_WEIGHT  697.7686
SEQUENCE    0 Ahb  1 Mtn  2 Man  3 Mtd  4 Mtk  5 Mtk  6 Mtk  7 Mtk  8 Mtd
            9 Mad  10 Mtn
  TYPE      PK
SOURCE      Amycolatopsis mediterranei [TAX:33910]
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
REMARK      Same as: C12044
            ATC code: A07AA13 D06AX15 J04AB03 S01AA16 S02AA12
            Chemical structure group: DG00640
            Product (DG00640): D08480<US>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Rifamycin derivative
INTERACTION  
DBLINKS     CAS: 6998-60-3
            PubChem: 17396720
            ChEBI: 29673
            LigandBox: D02549
            NIKKAJI: J8.871D
ATOM        50
            1   C1c C    22.2618  -13.6612
            2   C1c C    22.2618  -15.0783
            3   O1a O    24.6237  -15.0109
            4   C1c C    24.6237  -13.6612
            5   C1c C    23.4090  -12.9864
            6   C2b C    26.9181  -13.6612
            7   C1c C    25.7709  -12.9864
            8   C5a C    28.1327  -15.7532
            9   C2c C    29.2800  -15.0783
            10  C2b C    29.2800  -13.6612
            11  C2b C    28.1327  -12.9864
            12  C1a C    25.7709  -11.6367
            13  C1a C    23.4090  -11.6367
            14  O1a O    21.1146  -12.9864
            15  C1a C    30.4272  -15.7532
            16  O5a O    26.9855  -15.0783
            17  N1b N    28.1327  -17.3728
            18  C1c C    21.1146  -15.7532
            19  O7a O    19.9674  -15.0783
            20  C1c C    21.1146  -17.3728
            21  C8y C    26.9855  -18.0476
            22  C8x C    26.9855  -19.3973
            23  C8y C    25.7709  -17.3728
            24  C8y C    24.6237  -18.0476
            25  C8y C    24.6237  -19.3973
            26  C8y C    25.7709  -20.0721
            27  C8y C    23.4764  -17.3728
            28  C8y C    22.2618  -18.0476
            29  C8y C    22.2618  -19.3973
            30  C8y C    23.4764  -20.0721
            31  O1a O    25.7709  -16.0231
            32  O1a O    23.4764  -16.0231
            33  C1a C    21.1146  -13.9987
            34  C7a C    18.7526  -14.4035
            35  C1a C    17.6054  -15.0783
            36  O6a O    18.7526  -13.0538
            37  C1c C    19.9674  -18.0476
            38  O2a O    18.8201  -17.3728
            39  C2b C    19.9674  -19.3973
            40  C1a C    19.9674  -16.4280
            41  C1a C    17.6729  -18.0476
            42  C2b C    18.8201  -20.0721
            43  O2a O    18.8201  -21.4218
            44  O2x O    21.1146  -20.0721
            45  C1z C    21.1146  -21.4218
            46  C5x C    23.4764  -21.4218
            47  C1a C    21.1146  -22.7714
            48  C1a C    22.2618  -16.6979
            49  O1a O    25.7709  -21.4218
            50  O5x O    24.5562  -22.0966
BOND        53
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
///
ENTRY       D02550                      Drug
NAME        Rifalazil (USAN/INN);
            RLZ
FORMULA     C51H64N4O13
EXACT_MASS  940.447
MOL_WEIGHT  941.0729
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
EFFICACY    Antibacterial (antimycobacterial)
COMMENT     Rifamycin derivative
TARGET      DNA-directed RNA polymerase subunit beta [KO:K03043]
INTERACTION  
DBLINKS     CAS: 129791-92-0
            PubChem: 17396721
            ChEBI: 188526
            LigandBox: D02550
            NIKKAJI: J406.601D
ATOM        68
            1   C1c C    29.5400   -4.7600
            2   C1c C    29.5400   -6.2300
            3   O1a O    31.9900   -6.1600
            4   C1c C    31.9900   -4.7600
            5   C1c C    30.7300   -4.0600
            6   C2b C    34.3700   -4.7600
            7   C1c C    33.1800   -4.0600
            8   C5a C    35.6300   -6.9300
            9   C2c C    36.8200   -6.2300
            10  C2b C    36.8200   -4.7600
            11  C2b C    35.6300   -4.0600
            12  C1a C    33.1800   -2.6600
            13  C1a C    30.7300   -2.6600
            14  O1a O    28.3500   -4.0600
            15  C1a C    38.0100   -6.9300
            16  O5a O    34.4400   -6.2300
            17  N1b N    35.6300   -8.6100
            18  C1c C    28.3500   -6.9300
            19  O7a O    27.1600   -6.2300
            20  C1c C    28.3500   -8.6100
            21  C8y C    34.4400   -9.3100
            22  C8y C    34.4400  -10.7100
            23  C8y C    33.1800   -8.6100
            24  C8y C    31.9900   -9.3100
            25  C8y C    31.9900  -10.7100
            26  C8y C    33.1800  -11.4100
            27  C8y C    30.8000   -8.6100
            28  C8y C    29.5400   -9.3100
            29  C8y C    29.5400  -10.7100
            30  C8y C    30.8000  -11.4100
            31  O5x O    33.1800   -7.2100
            32  O1a O    30.8000   -7.2100
            33  C1a C    28.3500   -5.1100
            34  C7a C    25.9000   -5.5300
            35  C1a C    24.7100   -6.2300
            36  O6a O    25.9000   -4.1300
            37  C1c C    27.1600   -9.3100
            38  O2a O    25.9700   -8.6100
            39  C2b C    27.1600  -10.7100
            40  C1a C    27.1600   -7.6300
            41  C1a C    24.7800   -9.3100
            42  C2b C    25.9700  -11.4100
            43  O2a O    25.9700  -12.8100
            44  O2x O    28.3500  -11.4100
            45  C1z C    28.3500  -12.8100
            46  C5x C    30.8000  -12.8100
            47  C1a C    28.3500  -14.2100
            48  C1a C    29.5400   -7.9100
            49  N5x N    33.1569  -12.8098
            50  C8y C    34.3576  -13.5297
            51  C8y C    35.6176  -12.8297
            52  O2x O    35.6407  -11.4299
            53  C8y C    34.4045  -14.9295
            54  C8x C    35.5352  -15.6494
            55  C8y C    36.7952  -14.9494
            56  C8x C    36.8183  -13.5496
            57  O1a O    33.1716  -15.6338
            58  N1y N    38.0278  -15.6880
            59  C1x C    38.0051  -17.0800
            60  C1x C    39.2059  -17.7997
            61  N1y N    40.4296  -17.1196
            62  C1x C    40.4523  -15.7276
            63  C1x C    39.2515  -15.0079
            64  C1b C    41.6664  -17.8604
            65  C1c C    42.8817  -17.1844
            66  C1a C    44.0877  -17.9070
            67  C1a C    42.9040  -15.7500
            68  O5x O    31.9508  -13.4801
BOND        74
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 2
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 1
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 2
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   22  52 1
            57   50  53 2
            58   53  54 1
            59   54  55 2
            60   55  56 1
            61   51  56 2
            62   53  57 1
            63   55  58 1
            64   58  59 1
            65   59  60 1
            66   60  61 1
            67   61  62 1
            68   62  63 1
            69   58  63 1
            70   61  64 1
            71   64  65 1
            72   65  66 1
            73   65  67 1
            74   68  46 2
///
ENTRY       D02551                      Drug
NAME        Rifametane (USAN/INN)
FORMULA     C44H60N4O12
EXACT_MASS  836.4208
MOL_WEIGHT  836.9668
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
EFFICACY    Antibacterial
COMMENT     Rifamycin [DR:D02549] derivative
INTERACTION  
DBLINKS     CAS: 94168-98-6
            PubChem: 17396722
            LigandBox: D02551
            NIKKAJI: J561.849E
ATOM        60
            1   C1c C    13.0900  -20.0200
            2   C1c C    13.0900  -21.4200
            3   O1a O    15.4700  -21.3500
            4   C1c C    15.4700  -20.0200
            5   C1c C    14.2800  -19.3200
            6   C2b C    17.7800  -20.0200
            7   C1c C    16.5900  -19.3200
            8   C5a C    18.9700  -22.1200
            9   C2c C    20.1600  -21.4200
            10  C2b C    20.1600  -20.0200
            11  C2b C    18.9700  -19.3200
            12  C1a C    16.5900  -17.9900
            13  C1a C    14.2800  -17.9900
            14  O1a O    11.9700  -19.1800
            15  C1a C    21.2800  -22.1200
            16  O5a O    17.8500  -21.4200
            17  N1b N    18.9700  -23.7300
            18  C1c C    11.9700  -22.1200
            19  O7a O    10.7800  -21.4200
            20  C1c C    11.9700  -23.7300
            21  C8y C    17.8500  -24.4300
            22  C8y C    17.8500  -25.7600
            23  C8y C    16.5900  -23.7300
            24  C8y C    15.4700  -24.4300
            25  C8y C    15.4700  -25.7600
            26  C8y C    16.5900  -26.4600
            27  C8y C    14.2800  -23.7300
            28  C8y C    13.0900  -24.4300
            29  C8y C    13.0900  -25.7600
            30  C8y C    14.2800  -26.4600
            31  O1a O    16.5900  -22.4000
            32  O1a O    14.2800  -22.4000
            33  C1a C    11.9700  -20.3700
            34  C7a C     9.5900  -20.7900
            35  C1a C     8.4000  -21.4200
            36  O6a O     9.5900  -19.3900
            37  C1c C    10.7800  -24.4300
            38  O2a O     9.6600  -23.7300
            39  C2b C    10.7800  -25.7600
            40  C1a C    10.7800  -22.6800
            41  C1a C     8.4700  -24.4300
            42  C2b C     9.6600  -26.4600
            43  O2a O     9.6600  -27.7900
            44  O2x O    11.9700  -26.4600
            45  C1z C    11.9700  -27.7900
            46  C5x C    14.2800  -27.7900
            47  C1a C    11.9700  -29.1900
            48  C1a C    13.0900  -23.0300
            49  O1a O    16.5900  -27.7900
            50  C2b C    18.9700  -26.4600
            51  O5x O    15.4000  -28.4900
            52  N2b N    20.1600  -25.7600
            53  N2b N    21.3500  -26.4600
            54  C2c C    22.4700  -25.8300
            55  N1c N    23.5900  -26.4600
            56  C1a C    22.4700  -24.4300
            57  C1b C    24.7800  -25.8300
            58  C1b C    23.5900  -27.7900
            59  C1a C    24.7800  -28.4900
            60  C1a C    25.9700  -26.5300
BOND        63
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Down
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Up
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   22  50 1
            54   51  46 2
            55   50  52 2
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   54  56 1
            60   55  57 1
            61   55  58 1
            62   58  59 1
            63   57  60 1
///
ENTRY       D02552                      Drug
NAME        Rifamexil (USAN/INN)
FORMULA     C42H55N3O11S
EXACT_MASS  809.3557
MOL_WEIGHT  809.9646
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
EFFICACY    Antibacterial
COMMENT     Rifamycin [DR:D02549] derivative
INTERACTION  
DBLINKS     CAS: 113102-19-5
            PubChem: 17396723
            ChEBI: 177602
            LigandBox: D02552
ATOM        57
            1   C1c C    27.2300  -11.6200
            2   C1c C    27.2300  -13.0900
            3   O1a O    29.6800  -13.0200
            4   C1c C    29.6800  -11.6200
            5   C1c C    28.4200  -10.9200
            6   C2b C    32.0600  -11.6200
            7   C1c C    30.8700  -10.9200
            8   C5a C    33.3200  -13.7900
            9   C2c C    34.5100  -13.0900
            10  C2b C    34.5100  -11.6200
            11  C2b C    33.3200  -10.9200
            12  C1a C    30.8700   -9.5200
            13  C1a C    28.4200   -9.5200
            14  O1a O    26.0400  -10.9200
            15  C1a C    35.7000  -13.7900
            16  O5a O    32.1300  -13.0900
            17  N1b N    33.3200  -15.4700
            18  C1c C    26.0400  -13.7900
            19  O7a O    24.8500  -13.0900
            20  C1c C    26.0400  -15.4700
            21  C8y C    32.1300  -16.1700
            22  C8y C    32.1300  -17.5700
            23  C8y C    30.8700  -15.4700
            24  C8y C    29.6800  -16.1700
            25  C8y C    29.6800  -17.5700
            26  C8y C    30.8700  -18.2700
            27  C8y C    28.4900  -15.4700
            28  C8y C    27.2300  -16.1700
            29  C8y C    27.2300  -17.5700
            30  C8y C    28.4900  -18.2700
            31  O1a O    30.8700  -14.0700
            32  O1a O    28.4900  -14.0700
            33  C1a C    26.0400  -11.9700
            34  C7a C    23.5900  -12.3900
            35  C1a C    22.4000  -13.0900
            36  O6a O    23.5900  -10.9900
            37  C1c C    24.8500  -16.1700
            38  O2a O    23.6600  -15.4700
            39  C2b C    24.8500  -17.5700
            40  C1a C    24.8500  -14.4900
            41  C1a C    22.4700  -16.1700
            42  C2b C    23.6600  -18.2700
            43  O2a O    23.6600  -19.6700
            44  O2x O    26.0400  -18.2700
            45  C1z C    26.0400  -19.6700
            46  C5x C    28.4900  -19.6700
            47  C1a C    26.0400  -21.0700
            48  C1a C    27.2300  -14.7700
            49  N5x N    30.8700  -19.6700
            50  C8y C    33.3200  -19.6700
            51  S2x S    33.3200  -18.2700
            52  O5x O    29.6100  -20.3700
            53  N1c N    34.5324  -20.3700
            54  C1b C    35.7449  -19.6700
            55  C1b C    34.5324  -21.7700
            56  C1a C    35.7449  -22.4700
            57  C1a C    36.9573  -20.3700
BOND        61
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  51 1
            54   22  51 1
            55   52  46 2
            56   49  50 2
            57   50  53 1
            58   53  54 1
            59   53  55 1
            60   55  56 1
            61   54  57 1
///
ENTRY       D02553                      Drug
NAME        Rifamide (USAN)
FORMULA     C43H58N2O13
EXACT_MASS  810.3939
MOL_WEIGHT  810.9262
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
EFFICACY    Antibacterial
COMMENT     Rifamycin derivative
INTERACTION  
DBLINKS     CAS: 2750-76-7
            PubChem: 17396724
            LigandBox: D02553
            NIKKAJI: J9.546J
ATOM        58
            1   C1c C    29.6100  -12.8100
            2   C1c C    29.6100  -14.2800
            3   O1a O    32.0600  -14.2100
            4   C1c C    32.0600  -12.8100
            5   C1c C    30.8000  -12.1100
            6   C2b C    34.4400  -12.8100
            7   C1c C    33.2500  -12.1100
            8   C5a C    35.7000  -14.9800
            9   C2c C    36.8900  -14.2800
            10  C2b C    36.8900  -12.8100
            11  C2b C    35.7000  -12.1100
            12  C1a C    33.2500  -10.7100
            13  C1a C    30.8000  -10.7100
            14  O1a O    28.4200  -12.1100
            15  C1a C    38.0800  -14.9800
            16  O5a O    34.5100  -14.2800
            17  N1b N    35.7000  -16.6600
            18  C1c C    28.4200  -14.9800
            19  O7a O    27.2300  -14.2800
            20  C1c C    28.4200  -16.6600
            21  C8y C    34.5100  -17.3600
            22  C8x C    34.5100  -18.7600
            23  C8y C    33.2500  -16.6600
            24  C8y C    32.0600  -17.3600
            25  C8y C    32.0600  -18.7600
            26  C8y C    33.2500  -19.4600
            27  C8y C    30.8700  -16.6600
            28  C8y C    29.6100  -17.3600
            29  C8y C    29.6100  -18.7600
            30  C8y C    30.8700  -19.4600
            31  O1a O    33.2500  -15.2600
            32  O1a O    30.8700  -15.2600
            33  C1a C    28.4200  -13.1600
            34  C7a C    25.9700  -13.5800
            35  C1a C    24.7800  -14.2800
            36  O6a O    25.9700  -12.1800
            37  C1c C    27.2300  -17.3600
            38  O2a O    26.0400  -16.6600
            39  C2b C    27.2300  -18.7600
            40  C1a C    27.2300  -15.6800
            41  C1a C    24.8500  -17.3600
            42  C2b C    26.0400  -19.4600
            43  O2a O    26.0400  -20.8600
            44  O2x O    28.4200  -19.4600
            45  C1z C    28.4200  -20.8600
            46  C5x C    30.8700  -20.8600
            47  C1a C    28.4200  -22.2600
            48  C1a C    29.6100  -15.9600
            49  O2a O    33.2500  -20.8600
            50  O5x O    31.9900  -21.5600
            51  C1b C    34.4566  -21.5700
            52  C5a C    35.6663  -20.8847
            53  N1c N    36.8866  -21.6030
            54  O5a O    35.6776  -19.4602
            55  C1b C    38.0958  -20.9187
            56  C1a C    39.2952  -21.6251
            57  C1b C    36.8743  -23.0299
            58  C1a C    38.0923  -23.7472
BOND        61
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   49  51 1
            55   51  52 1
            56   52  53 1
            57   52  54 2
            58   53  55 1
            59   55  56 1
            60   53  57 1
            61   57  58 1
///
ENTRY       D02554                      Drug
NAME        Rifaximin (JAN/USAN/INN);
            Xifaxan (TN)
FORMULA     C43H51N3O11
EXACT_MASS  785.3524
MOL_WEIGHT  785.8785
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02857  SLCO1A2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG03008  SLCO1A2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      Therapeutic category: 6199
            ATC code: A07AA11 D06AX11
            Product: D02554<JP/US>
EFFICACY    Antibacterial, Antihyperammonemic
  DISEASE   Hepatic encephalopathy [DS:H01506]
COMMENT     Rifamycin derivative
TARGET      DNA-directed RNA polymerase subunit beta [KO:K03043]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243], SLCO1A2 [HSA:6579], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243], SLCO1A2 [HSA:6579], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     CAS: 80621-81-4
            PubChem: 17396725
            ChEBI: 75246
            PDB-CCD: RXM
            LigandBox: D02554
            NIKKAJI: J171.233K
ATOM        57
            1   C1c C    32.1192  -10.8276
            2   C1c C    32.1192  -12.2327
            3   O1a O    34.4611  -12.1658
            4   C1c C    34.4611  -10.8276
            5   C1c C    33.2567  -10.1584
            6   C2b C    36.7362  -10.8276
            7   C1c C    35.5987  -10.1584
            8   C5a C    37.9406  -12.9019
            9   C2c C    39.0781  -12.2327
            10  C2b C    39.0781  -10.8276
            11  C2b C    37.9406  -10.1584
            12  C1a C    35.5987   -8.8202
            13  C1a C    33.2567   -8.8202
            14  O1a O    30.9817  -10.1584
            15  C1a C    40.2157  -12.9019
            16  O5a O    36.8031  -12.2327
            17  N1b N    37.9406  -14.5078
            18  C1c C    30.9817  -12.9019
            19  O7a O    29.8441  -12.2327
            20  C1c C    30.9817  -14.5078
            21  C8y C    36.8031  -15.1769
            22  C8y C    36.8031  -16.5152
            23  C8y C    35.5987  -14.5078
            24  C8y C    34.4611  -15.1769
            25  C8y C    34.4611  -16.5152
            26  C8y C    35.5987  -17.1843
            27  C8y C    33.3236  -14.5078
            28  C8y C    32.1192  -15.1769
            29  C8y C    32.1192  -16.5152
            30  C8y C    33.3236  -17.1843
            31  O1a O    35.5987  -13.1695
            32  O1a O    33.3236  -13.1695
            33  C1a C    30.9817  -11.1621
            34  C7a C    28.6397  -11.5636
            35  C1a C    27.5022  -12.2327
            36  O6a O    28.6397  -10.2253
            37  C1c C    29.8441  -15.1769
            38  O2a O    28.7066  -14.5078
            39  C2b C    29.8441  -16.5152
            40  C1a C    29.8441  -13.5710
            41  C1a C    27.5691  -15.1769
            42  C2b C    28.7066  -17.1843
            43  O2a O    28.7066  -18.5226
            44  O2x O    30.9817  -17.1843
            45  C1z C    30.9817  -18.5226
            46  C5x C    33.3236  -18.5226
            47  C1a C    30.9817  -19.8608
            48  C1a C    32.1192  -13.8387
            49  N5x N    35.5987  -18.5226
            50  C8y C    37.9406  -18.5226
            51  N4y N    37.9406  -17.1843
            52  O5x O    34.3942  -19.1917
            53  C8x C    39.1530  -19.2226
            54  C8y C    40.3655  -18.5226
            55  C8x C    40.3655  -17.1843
            56  C8x C    39.1530  -16.4843
            57  C1a C    41.6083  -19.2398
BOND        62
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  51 1
            54   22  51 1
            55   52  46 2
            56   49  50 2
            57   50  53 1
            58   53  54 2
            59   54  55 1
            60   55  56 2
            61   51  56 1
            62   54  57 1
///
ENTRY       D02555                      Drug
NAME        Posaconazole (JAN/USAN/INN);
            Noxafil (TN)
  ABBR      POS
FORMULA     C37H42F2N8O4
EXACT_MASS  700.3297
MOL_WEIGHT  700.7774
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 6179
            ATC code: J02AC04
            Product: D02555<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Invasive Aspergillus infection [DS:H01328]
            Candidiasis [DS:H00363]
TARGET      sterol 14alpha-demethylase [KO:K05917]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 171228-49-2
            PubChem: 17396726
            ChEBI: 64355
            PDB-CCD: X2N
            LigandBox: D02555
            NIKKAJI: J760.534J
ATOM        51
            1   C8x C    12.1804  -16.5648
            2   C8x C    13.5842  -16.5648
            3   C8y C    14.2861  -15.3716
            4   C8x C    13.5842  -14.1082
            5   C8x C    12.1804  -14.1082
            6   C8y C    11.4785  -15.3716
            7   N1y N    15.6900  -15.3716
            8   C1x C    16.3918  -16.5648
            9   C1x C    17.7956  -16.5648
            10  N1y N    18.4975  -15.3716
            11  C1x C    17.7956  -14.1082
            12  C1x C    16.3918  -14.1082
            13  C8y C    19.9014  -15.3716
            14  C8x C    20.6033  -16.5648
            15  C8x C    22.0070  -16.5648
            16  C8y C    22.7090  -15.3716
            17  C8x C    22.0070  -14.1783
            18  C8x C    20.6033  -14.1783
            19  O2a O    24.1128  -15.3716
            20  C1b C    24.8147  -16.5648
            21  C1y C    26.2185  -16.5648
            22  C1x C    27.0608  -17.6878
            23  C1z C    28.3945  -17.2667
            24  O2x O    28.3945  -15.8630
            25  C1x C    27.0608  -15.4418
            26  N4y N    10.0748  -15.3888
            27  C8y C     9.2274  -14.2523
            28  N4y N     7.8845  -14.7071
            29  N5x N     7.9021  -16.1247
            30  C8x C     9.2557  -16.5461
            31  C1c C     6.6606  -14.0204
            32  C1c C     5.4540  -14.7372
            33  O1a O     5.4715  -16.1548
            34  C1b C     6.6432  -12.6299
            35  C1a C     5.4099  -11.9383
            36  C1a C     4.2170  -14.0432
            37  O5x O     9.6469  -12.9046
            38  C8y C    29.3867  -18.2590
            39  C1b C    29.3867  -16.2744
            40  N5x N    30.0790  -12.9852
            41  C8x C    28.6752  -12.9852
            42  N5x N    28.2541  -14.3188
            43  N4y N    29.3771  -15.1610
            44  C8x C    30.5002  -14.3188
            45  C8y C    29.3867  -19.6624
            46  C8x C    30.6022  -20.3641
            47  C8y C    31.8175  -19.6624
            48  C8x C    31.8175  -18.2590
            49  C8x C    30.6022  -17.5573
            50  X   F    33.0290  -20.3618
            51  X   F    28.1626  -20.3694
BOND        57
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   21  20 1 #Down
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29    6  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 2
            34   26  30 1
            35   28  31 1
            36   31  32 1
            37   32  33 1 #Up
            38   31  34 1 #Down
            39   34  35 1
            40   32  36 1
            41   27  37 2
            42   23  38 1
            43   23  39 1 #Down
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 1
            48   40  44 2
            49   39  43 1
            50   38  45 2
            51   45  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   38  49 1
            56   47  50 1
            57   45  51 1
///
ENTRY       D02556                      Drug
NAME        Ravuconazole (prop.INN)
FORMULA     C22H17F2N5OS
EXACT_MASS  437.1122
MOL_WEIGHT  437.4651
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Chemical structure group: DG02844
            Product (DG02844): D10762<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 182760-06-1
            PubChem: 17396727
            ChEBI: 143825
            LigandBox: D02556
ATOM        31
            1   C8y C    33.7417  -16.4663
            2   C1c C    34.9355  -15.7641
            3   C1d C    36.1995  -16.4663
            4   C1a C    34.9355  -14.3597
            5   S2x S    33.3204  -17.8005
            6   C8x C    31.9159  -17.8005
            7   C8y C    31.4946  -16.4663
            8   N5x N    32.6181  -15.6237
            9   C8x C    27.8430  -15.7641
            10  C8y C    27.8430  -14.3597
            11  C8x C    29.0368  -13.6575
            12  C8x C    30.3008  -14.3597
            13  C8y C    30.3008  -15.7641
            14  C8x C    29.0368  -16.4663
            15  C3b C    26.6493  -13.6575
            16  N3a N    25.4555  -12.9552
            17  C8y C    36.1995  -17.8708
            18  C1b C    37.3932  -15.7641
            19  N4y N    37.3932  -14.3597
            20  N5x N    36.2697  -13.5872
            21  C8x C    36.6910  -12.2530
            22  N5x N    38.0954  -12.2530
            23  C8x C    38.5168  -13.5170
            24  C8y C    37.4634  -18.5730
            25  C8x C    37.4634  -19.9774
            26  C8y C    36.2697  -20.6796
            27  C8x C    35.0057  -19.9774
            28  C8x C    35.0057  -18.5730
            29  X   F    36.2697  -22.0841
            30  X   F    38.6572  -17.8005
            31  O1a O    37.4634  -16.8877
BOND        34
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   26  29 1
            33   24  30 1
            34    3  31 1 #Up
///
ENTRY       D02557                      Drug
NAME        Chlormidazole (INN)
FORMULA     C15H13ClN2
EXACT_MASS  256.0767
MOL_WEIGHT  256.7301
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC04
            Chemical structure group: DG00364
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 3689-76-7
            PubChem: 17396728
            LigandBox: D02557
            NIKKAJI: J8.211B
ATOM        18
            1   C8x C    16.1000  -15.6800
            2   C8x C    16.1000  -17.0800
            3   C8x C    17.2900  -17.7800
            4   C8y C    18.5500  -17.0800
            5   C8y C    18.5500  -15.6800
            6   C8x C    17.2900  -14.9800
            7   N5x N    19.8800  -17.5000
            8   C8y C    20.6500  -16.3800
            9   N4y N    19.8800  -15.2600
            10  C1a C    22.0500  -16.3800
            11  C1b C    19.8800  -13.8600
            12  C8y C    18.6676  -13.1600
            13  C8x C    18.6676  -11.7602
            14  C8x C    17.4551  -11.0602
            15  C8y C    16.2427  -11.7602
            16  C8x C    16.2427  -13.1600
            17  C8x C    17.4551  -13.8600
            18  X   Cl   15.0282  -11.0590
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
///
ENTRY       D02558                      Drug
NAME        Rivastigmine tartrate;
            Rivastigmine hydrogen tartrate;
            Exelon (TN);
            Nimvastid (TN)
FORMULA     C14H22N2O2. C4H6O6
EXACT_MASS  400.1846
MOL_WEIGHT  400.4235
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
              DG01594  Butyrylcholinesterase inhibitor
             DG01968  Antidementia agent
REMARK      ATC code: N06DA03
            Chemical structure group: DG00984
            Product (DG00984): D03822<JP/US> D02558<US>
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
  DISEASE   Alzheimer's disease [DS:H00056]
COMMENT     Physostigmine derivative
            Treatment of Alzheimer's disease
TARGET      ACHE [HSA:43] [KO:K01049]
            BCHE [HSA:590] [KO:K01050]
INTERACTION  
DBLINKS     CAS: 129101-54-8
            PubChem: 17396729
            ChEBI: 64358
            LigandBox: D02558
            NIKKAJI: J391.508E
ATOM        28
            1   C8y C    26.6428  -17.5078
            2   C8x C    27.8616  -16.8021
            3   C8x C    26.6486  -18.9132
            4   O7a O    25.4297  -16.8080
            5   C8y C    29.0745  -17.5078
            6   C8x C    27.8616  -19.6129
            7   C7a C    24.2168  -17.5135
            8   C8x C    29.0745  -18.9074
            9   N1c N    22.9980  -16.8137
            10  O6a O    24.2168  -18.9191
            11  C1a C    21.7908  -17.5195
            12  C1c C    30.2840  -16.8122
            13  N1c N    31.4912  -17.5118
            14  C1a C    30.2864  -15.4169
            15  C1a C    31.4888  -18.9071
            16  C1a C    32.7005  -16.8163
            17  C1b C    23.0621  -15.4005
            18  C1a C    24.2797  -14.7690
            19  O6a O    36.3299  -17.4300
            20  C6a C    37.5423  -16.7300
            21  C1c C    38.7548  -17.4300
            22  C1c C    39.9672  -16.7300
            23  C6a C    41.1795  -17.4300
            24  O6a O    42.3920  -16.7300
            25  O6a O    37.5423  -15.3301
            26  O6a O    41.1795  -18.8299
            27  O1a O    38.7799  -18.8300
            28  O1a O    39.9699  -15.3299
BOND        27
            1     5   8 2
            2     7   9 1
            3     7  10 2
            4     9  11 1
            5     6   8 1
            6     5  12 1
            7     1   2 2
            8    12  13 1
            9     1   3 1
            10   12  14 1 #Down
            11    1   4 1
            12   13  15 1
            13    2   5 1
            14   13  16 1
            15    3   6 2
            16    4   7 1
            17    9  17 1
            18   17  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   20  25 2
            25   23  26 2
            26   21  27 1 #Up
            27   22  28 1 #Up
///
ENTRY       D02559                      Drug
NAME        Toloxatone (INN);
            Humoryl (TN)
FORMULA     C11H13NO3
EXACT_MASS  207.0895
MOL_WEIGHT  207.2258
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
REMARK      ATC code: N06AG03
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 29218-27-7
            PubChem: 17396730
            ChEBI: 134870
            LigandBox: D02559
            NIKKAJI: J21.701H
ATOM        15
            1   C8x C    27.7210  -17.2208
            2   C8x C    27.7210  -18.6209
            3   C8y C    28.9334  -19.3210
            4   C8x C    30.1460  -18.6209
            5   C8y C    30.1460  -17.2208
            6   C8x C    28.9334  -16.5208
            7   C1a C    28.9334  -20.7208
            8   N1y N    31.3772  -16.5098
            9   C1x C    32.6998  -16.9311
            10  C1y C    33.5113  -15.8028
            11  O7x O    32.6890  -14.6823
            12  C7x C    31.3692  -15.1181
            13  O6a O    30.2162  -14.2887
            14  C1b C    34.9345  -15.7962
            15  O1a O    35.6327  -16.9924
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14   12  13 2
            15   10  14 1
            16   14  15 1
///
ENTRY       D02560                      Drug
NAME        Brofaromine (INN);
            Consonar (TN)
FORMULA     C14H16BrNO2
EXACT_MASS  309.0364
MOL_WEIGHT  310.1863
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 63638-91-5
            PubChem: 17396731
            LigandBox: D02560
            NIKKAJI: J240.202E
ATOM        18
            1   C8y C    14.2800  -14.7700
            2   C8y C    14.2800  -13.3700
            3   C8y C    13.0676  -12.6700
            4   C8x C    11.8551  -13.3700
            5   C8y C    11.8551  -14.7700
            6   C8x C    13.0676  -15.4700
            7   C8x C    15.6115  -15.2026
            8   C8y C    16.4344  -14.0700
            9   O2x O    15.6115  -12.9374
            10  X   Br   13.0676  -11.2702
            11  O2a O    10.6240  -15.4810
            12  C1a C     9.4188  -14.7853
            13  C1y C    17.8500  -14.0700
            14  C1x C    18.5500  -15.2824
            15  C1x C    19.9500  -15.2824
            16  N1x N    20.6500  -14.0700
            17  C1x C    19.9500  -12.8576
            18  C1x C    18.5500  -12.8576
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    3  10 1
            12    5  11 1
            13   11  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
///
ENTRY       D02561                      Drug
NAME        Moclobemide (USAN/INN);
            Aurorix (TN)
FORMULA     C13H17ClN2O2
EXACT_MASS  268.0979
MOL_WEIGHT  268.7393
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N06AG02
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP2C19 [HSA:1557]
DBLINKS     CAS: 71320-77-9
            PubChem: 17396732
            ChEBI: 83531
            LigandBox: D02561
            NIKKAJI: J19.047K
ATOM        18
            1   C8x C    11.9700  -17.9200
            2   C8y C    11.9700  -19.3200
            3   C8x C    13.1824  -20.0200
            4   C8x C    14.3949  -19.3200
            5   C8y C    14.3949  -17.9200
            6   C8x C    13.1824  -17.2200
            7   X   Cl   10.7576  -20.0200
            8   C5a C    15.6260  -17.2090
            9   N1b N    16.8312  -17.9047
            10  O5a O    15.6257  -15.8201
            11  C1b C    18.0135  -17.2219
            12  C1b C    19.2075  -17.9112
            13  N1y N    20.3954  -17.2252
            14  C1x C    21.5865  -17.9129
            15  C1x C    22.7990  -17.2129
            16  O2x O    22.7990  -15.8129
            17  C1x C    21.6079  -15.1252
            18  C1x C    20.3955  -15.8252
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
///
ENTRY       D02562                      Drug
NAME        Rasagiline mesylate (USAN);
            Rasagiline mesilate (JAN);
            Azilect (TN)
FORMULA     C12H13N. CH4SO3
EXACT_MASS  267.0929
MOL_WEIGHT  267.344
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Therapeutic category: 1169
            ATC code: N04BD02
            Chemical structure group: DG00865
            Product (DG00865): D02562<JP/US>
EFFICACY    Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
  DISEASE   Parkinson's disease [DS:H00057]
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 161735-79-1
            PubChem: 17396733
            LigandBox: D02562
ATOM        18
            1   C8y C    19.8358  -20.6271
            2   C8y C    19.8358  -19.2233
            3   C8x C    18.6201  -18.5214
            4   C8x C    17.4042  -19.2233
            5   C8x C    17.4042  -20.6271
            6   C8x C    18.6201  -21.3291
            7   C1y C    21.1709  -21.0609
            8   C1x C    21.9961  -19.9252
            9   C1x C    21.1709  -18.7895
            10  N1b N    21.1694  -22.4521
            11  C1b C    22.3845  -23.1554
            12  C3b C    23.5851  -22.4638
            13  C3a C    24.7493  -21.7502
            14  O1d O    30.5752  -19.7146
            15  S4a S    30.5752  -21.1185
            16  C1a C    29.1714  -21.1185
            17  O1d O    31.9791  -21.1185
            18  O1d O    30.5752  -22.5223
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    7  10 1 #Up
            12   10  11 1
            13   11  12 1
            14   12  13 3
            15   14  15 2
            16   15  16 1
            17   15  17 1
            18   15  18 2
///
ENTRY       D02563                      Drug
NAME        Befloxatone (INN)
FORMULA     C15H18F3NO5
EXACT_MASS  349.1137
MOL_WEIGHT  349.3023
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 134564-82-2
            PubChem: 17396734
            LigandBox: D02563
            NIKKAJI: J561.796K
ATOM        24
            1   C8x C    14.7700  -16.6600
            2   C8y C    14.7700  -18.0600
            3   C8x C    15.9600  -18.7600
            4   C8x C    17.2200  -18.0600
            5   C8y C    17.2200  -16.6600
            6   C8x C    15.9600  -15.9600
            7   O2a O    13.5800  -18.7600
            8   C1b C    12.3200  -18.0600
            9   C1b C    11.1300  -18.7600
            10  C1c C     9.9400  -18.0600
            11  C1d C     8.6800  -18.7600
            12  N1y N    18.4100  -15.9600
            13  C1x C    19.8100  -15.9600
            14  C1y C    20.2300  -14.6300
            15  O7x O    19.1100  -13.7900
            16  C7x C    17.9900  -14.6300
            17  O6a O    16.6570  -14.2020
            18  C1b C    21.4424  -13.9300
            19  O2a O    22.6549  -14.6300
            20  C1a C    23.8673  -13.9300
            21  O1a O     9.9572  -16.6601
            22  X   F     7.4900  -19.4600
            23  X   F     7.9800  -17.5700
            24  X   F     9.3800  -19.9500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   16  17 2
            19   14  18 1 #Up
            20   18  19 1
            21   19  20 1
            22   10  21 1 #Down
            23   11  22 1
            24   11  23 1
            25   11  24 1
///
ENTRY       D02564                      Drug
NAME        Pargyline hydrochloride (USAN);
            Eutonyl (TN)
FORMULA     C11H13N. HCl
EXACT_MASS  195.0815
MOL_WEIGHT  195.6886
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: C02KC01
            Chemical structure group: DG00264
EFFICACY    Antidepressant, Antihypertensive, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 306-07-0
            PubChem: 17396735
            LigandBox: D02564
            NIKKAJI: J268.733J
ATOM        13
            1   C8y C    11.6200  -15.4700
            2   C1b C    12.8100  -14.7700
            3   C8x C    11.6200  -16.8700
            4   C8x C    10.4300  -14.7700
            5   N1c N    14.0700  -15.4700
            6   C8x C    10.4300  -17.5700
            7   C8x C     9.2400  -15.4700
            8   C1b C    15.2600  -14.7700
            9   C1a C    14.0700  -16.8700
            10  C8x C     9.2400  -16.8700
            11  C3b C    16.4500  -15.4700
            12  C3a C    17.7100  -16.1700
            13  X   Cl   22.6100  -16.1700
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 3
            12    7  10 2
///
ENTRY       D02565                      Drug
NAME        Dimetacrine (INN)
FORMULA     C20H26N2
EXACT_MASS  294.2096
MOL_WEIGHT  294.4338
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      ATC code: N06AA18
EFFICACY    Antidepressant, Acetylcholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 4757-55-5
            PubChem: 17396736
            LigandBox: D02565
            NIKKAJI: J8.771H
ATOM        22
            1   C8x C    17.8740  -16.8927
            2   C8x C    17.8740  -18.2945
            3   C8x C    19.0656  -18.9955
            4   C8x C    19.0656  -16.1917
            5   C8y C    20.2572  -16.8927
            6   C8y C    20.2572  -18.2945
            7   C1z C    21.4488  -18.9955
            8   N1y N    21.5189  -16.1917
            9   C8y C    22.7105  -16.8927
            10  C8y C    22.7105  -18.2945
            11  C8x C    23.9020  -18.9955
            12  C8x C    25.0936  -18.2945
            13  C8x C    25.0936  -16.8927
            14  C1a C    20.2572  -19.6964
            15  C1a C    22.7105  -19.6964
            16  C1b C    21.5189  -14.7898
            17  C1b C    22.7105  -14.0889
            18  C1b C    23.9020  -14.7898
            19  C8x C    23.9020  -16.1917
            20  N1c N    25.1637  -14.0889
            21  C1a C    26.4254  -14.7898
            22  C1a C    25.1637  -12.6870
BOND        24
            1    17  18 1
            2     9   8 1
            3     8   5 1
            4    18  20 1
            5     3   6 2
            6    20  21 1
            7     5   4 2
            8    20  22 1
            9     4   1 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  19 2
            15   19   9 1
            16    1   2 2
            17    7  14 1
            18    2   3 1
            19    7  15 1
            20    5   6 1
            21    8  16 1
            22    6   7 1
            23   16  17 1
            24    7  10 1
///
ENTRY       D02566                      Drug
NAME        Maprotiline (USAN)
FORMULA     C20H23N
EXACT_MASS  277.1831
MOL_WEIGHT  277.4033
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01729  Tetracyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07107
            ATC code: N06AA21
            Chemical structure group: DG00941
            Product (DG00941): D00818<JP>
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 10262-69-8
            PubChem: 17396737
            ChEBI: 6690
            LigandBox: D02566
            NIKKAJI: J9.818C
ATOM        21
            1   C1x C    21.9568  -16.7489
            2   C1x C    21.9568  -17.8749
            3   C1z C    21.4642  -15.8341
            4   C8y C    20.1975  -16.5378
            5   C8y C    22.7309  -16.5378
            6   C1b C    21.4642  -14.3563
            7   C8y C    20.1975  -17.9452
            8   C8x C    19.0012  -15.7637
            9   C8y C    22.7309  -18.0156
            10  C8x C    23.9976  -15.8341
            11  C1b C    22.7309  -13.6525
            12  C1y C    21.4642  -18.7193
            13  C8x C    18.9308  -18.6490
            14  C8x C    17.7345  -16.4674
            15  C8x C    23.9272  -18.7193
            16  C8x C    25.2643  -16.6082
            17  C1b C    23.9272  -14.4266
            18  C8x C    17.7345  -17.9452
            19  C8x C    25.2643  -18.0156
            20  N1b N    25.2643  -13.7229
            21  C1a C    26.5310  -14.4266
BOND        24
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 2
            15   11  17 1
            16   13  18 1
            17   15  19 2
            18   17  20 1
            19   20  21 1
            20    9  12 1
            21   14  18 2
            22   16  19 1
            23    2  12 1
            24    1   3 1
///
ENTRY       D02567                      Drug
NAME        Escitalopram oxalate (JAN/USP);
            Lexapro (TN)
FORMULA     C20H21FN2O. C2H2O4
EXACT_MASS  414.1591
MOL_WEIGHT  414.4268
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02953  AOX1 substrate
             DG02917  MAO substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 1179
            ATC code: N06AB10
            Chemical structure group: DG00947
            Product (DG00947): D02567<JP/US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Generalized anxiety disorder [DS:H01662]
COMMENT     Citalopram derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]; MAO [HSA:4128 4129], AOX1 [HSA:316]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 219861-08-2
            PubChem: 17396738
            LigandBox: D02567
ATOM        30
            1   C8x C    13.2300  -15.0500
            2   C8y C    13.2300  -13.6500
            3   C8x C    14.4200  -12.9500
            4   C8y C    15.6800  -13.6500
            5   C8y C    15.6800  -15.0500
            6   C8x C    14.4200  -15.7500
            7   C1x C    17.0100  -13.2300
            8   O2x O    17.7800  -14.3500
            9   C1z C    17.0100  -15.4700
            10  C8y C    17.0100  -16.8700
            11  C8x C    18.2000  -17.5700
            12  C8x C    18.2000  -18.9700
            13  C8y C    17.0800  -19.6700
            14  C8x C    15.8200  -18.9700
            15  C8x C    15.8200  -17.5700
            16  X   F    17.0800  -21.0700
            17  C3b C    12.0400  -12.9500
            18  N3a N    10.8500  -12.2500
            19  C1b C    18.4100  -15.4700
            20  C1b C    19.1100  -16.6824
            21  C1b C    20.5100  -16.6600
            22  N1c N    21.2293  -17.8611
            23  C1a C    22.6100  -17.8388
            24  C1a C    20.5491  -19.0842
            25  O6a O    26.2500  -15.7500
            26  C6a C    27.4624  -16.4500
            27  C6a C    28.6579  -15.7596
            28  O6a O    27.4625  -17.8498
            29  O6a O    29.8453  -16.4451
            30  O6a O    28.6580  -14.3503
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1 #Up
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    2  17 1
            20   17  18 3
            21    9  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 1
            31   27  30 2
///
ENTRY       D02568                      Drug
NAME        Flesinoxan (INN)
FORMULA     C22H26FN3O4
EXACT_MASS  415.1907
MOL_WEIGHT  415.4579
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antianxiety
TARGET      HTR1A [HSA:3350] [KO:K04153]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
DBLINKS     CAS: 98206-10-1
            PubChem: 17396739
            LigandBox: D02568
            NIKKAJI: J435.006E
ATOM        30
            1   C8x C    11.3476  -17.5791
            2   C8y C    11.3476  -18.9798
            3   C8x C    12.5606  -19.6801
            4   C8x C    13.7737  -18.9798
            5   C8y C    13.7737  -17.5791
            6   C8x C    12.5606  -16.8788
            7   C5a C    15.0054  -16.8678
            8   X   F    10.1346  -19.6801
            9   N1b N    16.2112  -17.5638
            10  O5a O    15.0051  -15.4782
            11  C1b C    17.3929  -16.8788
            12  C1b C    18.6060  -17.5791
            13  N1y N    19.8190  -16.8788
            14  C1x C    21.0341  -17.5803
            15  C1x C    22.2471  -16.8800
            16  N1y N    22.2471  -15.4793
            17  C1x C    21.0320  -14.7778
            18  C1x C    19.8190  -15.4781
            19  C8y C    23.4798  -14.7674
            20  C8y C    24.6851  -15.4631
            21  C8y C    25.8981  -14.7627
            22  C8x C    25.8980  -13.3620
            23  C8x C    24.6928  -12.6662
            24  C8x C    23.4798  -13.3667
            25  O2x O    24.6852  -16.8638
            26  C1x C    25.8982  -17.5640
            27  C1y C    27.1111  -16.8636
            28  O2x O    27.1111  -15.4629
            29  C1b C    28.3104  -17.5561
            30  O1a O    29.4940  -16.8728
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  28 1
            32   27  29 1 #Up
            33   29  30 1
///
ENTRY       D02569                      Drug
NAME        Sunepitron hydrochloride (USAN)
FORMULA     C17H23N5O2. HCl
EXACT_MASS  365.1619
MOL_WEIGHT  365.8578
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antianxiety, Antidepressant
TARGET      HTR1A [HSA:3350] [KO:K04153]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 148408-65-5
            PubChem: 17396740
            LigandBox: D02569
ATOM        25
            1   C8x C    25.5140  -20.0147
            2   C8x C    25.5140  -18.6096
            3   N5x N    26.7082  -17.9071
            4   C8y C    27.9728  -18.6096
            5   N5x N    27.9728  -20.0147
            6   C8x C    26.7082  -20.7172
            7   N1y N    29.1670  -17.9071
            8   C1x C    29.1670  -16.5022
            9   C1x C    30.4316  -15.7997
            10  N1y N    31.6259  -16.5022
            11  C1y C    31.6259  -17.9071
            12  C1x C    30.4316  -18.6096
            13  C1x C    32.8201  -15.7997
            14  C1y C    34.0847  -16.5022
            15  C1x C    34.0847  -17.9071
            16  C1x C    32.8201  -18.6096
            17  C1b C    35.2790  -15.7997
            18  N1y N    36.4732  -16.5022
            19  C5x C    37.6048  -15.7102
            20  C1x C    38.6881  -16.5027
            21  C1x C    38.2938  -17.7952
            22  C5x C    36.9299  -17.7725
            23  O5x O    36.0684  -18.8689
            24  O5x O    37.6143  -14.2774
            25  X   Cl   27.0199  -13.5800
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1 #Up
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  22 1
            26   22  23 2
            27   19  24 2
///
ENTRY       D02570                      Drug
NAME        Desvenlafaxine succinate (USAN);
            Desvenlafaxine succinate hydrate (JAN);
            Pristiq (TN)
FORMULA     C16H25NO2. C4H6O4. H2O
EXACT_MASS  399.2257
MOL_WEIGHT  399.4785
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      ATC code: N06AX23
            Chemical structure group: DG00963
            Product (DG00963): D07793<US> D02570<US> D11619<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     Treatment of major depressive disorder
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 386750-22-7
            PubChem: 17396741
            LigandBox: D02570
ATOM        28
            1   O6a O    27.9300  -21.8400
            2   C6a C    29.1900  -21.1400
            3   C1b C    30.3800  -21.8400
            4   C1b C    31.5700  -21.1400
            5   C6a C    32.7600  -21.8400
            6   O6a O    34.0200  -21.1400
            7   O6a O    29.1900  -19.7400
            8   O6a O    32.7600  -23.1700
            9   O0  O    37.3800  -21.1400
            10  C8x C    18.9700  -22.3300
            11  C8y C    18.9700  -23.7300
            12  C8x C    20.1600  -24.4300
            13  C8x C    21.3500  -23.7300
            14  C8y C    21.3500  -22.3300
            15  C8x C    20.1600  -21.6300
            16  C1x C    23.8000  -23.7300
            17  C1z C    23.8000  -22.3300
            18  C1c C    22.5400  -21.6300
            19  C1x C    24.9900  -24.4300
            20  C1x C    26.1800  -23.7300
            21  C1x C    26.1800  -22.3300
            22  C1x C    24.9900  -21.6300
            23  O1a O    17.7800  -24.4300
            24  O1a O    23.8000  -20.9300
            25  C1b C    22.5228  -20.2301
            26  N1c N    21.3149  -19.5524
            27  C1a C    20.0958  -20.2768
            28  C1a C    21.2978  -18.1301
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8    10  11 2
            9    11  12 1
            10   12  13 2
            11   13  14 1
            12   14  15 2
            13   10  15 1
            14   16  17 1
            15   17  18 1
            16   14  18 1
            17   16  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   17  22 1
            22   11  23 1
            23   17  24 1
            24   18  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
///
ENTRY       D02571                      Drug
NAME        Sibutramine hydrochloride (USP);
            Sibutramine hydrochloride hydrate (JAN);
            Sibutramine hydrochloride monohydrate;
            Meridia (TN)
FORMULA     C17H26ClN. HCl. H2O
EXACT_MASS  333.1626
MOL_WEIGHT  334.3243
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA10
            Chemical structure group: DG00108
EFFICACY    Appetite suppressant, Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 125494-59-9
            PubChem: 17396742
            LigandBox: D02571
ATOM        21
            1   C1z C    18.1300  -15.8200
            2   C8y C    16.9400  -16.5200
            3   C1c C    19.3200  -16.5200
            4   C8x C    16.9400  -17.9200
            5   C8x C    15.6800  -15.8200
            6   C1b C    20.5800  -15.8200
            7   N1c N    19.3200  -17.9200
            8   C8x C    15.6800  -18.6200
            9   C8x C    14.4900  -16.5200
            10  C1c C    21.7700  -16.5200
            11  C1a C    18.1300  -18.6200
            12  C1a C    20.5800  -18.6200
            13  C8y C    14.4900  -17.9200
            14  C1a C    22.9600  -15.8200
            15  C1a C    21.7700  -17.9200
            16  X   Cl   13.3000  -18.6200
            17  C1x C    18.1300  -13.8600
            18  C1x C    17.1500  -14.8400
            19  C1x C    19.1100  -14.8400
            20  X   Cl   28.0700  -17.1500
            21  O0  O    32.7600  -17.1500
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   13  16 1
            16    9  13 2
            17   17  18 1
            18   18   1 1
            19    1  19 1
            20   17  19 1
///
ENTRY       D02572                      Drug
NAME        Viloxazine hydrochloride (USAN);
            Qelbree (TN);
            Vivalan (TN)
FORMULA     C13H19NO3. HCl
EXACT_MASS  273.1132
MOL_WEIGHT  273.7558
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03187  UGT2B15 substrate
REMARK      ATC code: N06AX09
            Chemical structure group: DG00956
            Product (DG00956): D02572<US>
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], UGT1A9 [HSA:54600], UGT2B15 [HSA:7366]
INTERACTION  
DBLINKS     CAS: 35604-67-2
            PubChem: 17396743
            LigandBox: D02572
            NIKKAJI: J262.760D
ATOM        18
            1   C8x C    12.6000  -17.0800
            2   C8x C    12.6000  -15.6800
            3   C8x C    13.7900  -14.9800
            4   C8y C    15.0500  -15.6800
            5   C8y C    15.0500  -17.0800
            6   C8x C    13.7900  -17.7800
            7   O2a O    16.2400  -17.7800
            8   C1b C    17.5000  -17.0800
            9   C1y C    18.6900  -17.7800
            10  O2a O    16.2400  -14.9800
            11  C1b C    17.5000  -15.6800
            12  C1a C    18.6900  -14.9800
            13  O2x O    19.8800  -17.0800
            14  C1x C    21.1400  -17.7800
            15  C1x C    21.1400  -19.1800
            16  N1x N    19.8800  -19.8800
            17  C1x C    18.6900  -19.1800
            18  X   Cl   24.7800  -16.6600
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    9  17 1
///
ENTRY       D02573                      Drug
NAME        Reboxetine mesylate (USAN);
            Reboxetine mesilate;
            Vestra (TN)
FORMULA     C19H23NO3. CH4SO3
EXACT_MASS  409.1559
MOL_WEIGHT  409.4965
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      ATC code: N06AX18
            Chemical structure group: DG00961
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 98769-84-7
            PubChem: 17396744
            LigandBox: D02573
ATOM        28
            1   C8x C    20.5327  -24.3754
            2   C8x C    20.5327  -22.9740
            3   C8y C    21.7501  -22.2697
            4   C8x C    22.9607  -22.9740
            5   C8x C    22.9607  -24.3754
            6   C8x C    21.7501  -25.0726
            7   C1c C    21.7520  -20.8682
            8   C1y C    22.9674  -20.1725
            9   O2a O    20.5381  -20.1694
            10  C8y C    19.3226  -20.8651
            11  O2x O    22.9635  -18.7772
            12  C1x C    24.1792  -18.0744
            13  C1x C    25.3929  -18.7802
            14  N1x N    25.3911  -20.1816
            15  C1x C    24.1756  -20.8773
            16  C8x C    19.3223  -22.2633
            17  C8x C    18.1138  -22.9661
            18  C8x C    16.9000  -22.2602
            19  C8x C    16.9017  -20.8587
            20  C8y C    18.1173  -20.1630
            21  O2a O    18.1209  -18.7616
            22  C1b C    19.3304  -18.0604
            23  C1a C    19.3340  -16.6590
            24  C1a C    29.8429  -21.2133
            25  S4a S    31.2374  -21.2133
            26  O1d O    31.2303  -22.6078
            27  O1d O    32.6318  -21.2133
            28  O1d O    31.2303  -19.8189
BOND        29
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15   8 1
            5     7   3 1 #Up
            6     7   8 1
            7     1   2 2
            8     7   9 1
            9    10  16 2
            10   16  17 1
            11   17  18 2
            12   18  19 1
            13   19  20 2
            14   20  10 1
            15    2   3 1
            16   20  21 1
            17    9  10 1
            18   21  22 1
            19    3   4 2
            20   22  23 1
            21    4   5 1
            22    5   6 2
            23    6   1 1
            24    8  11 1
            25   11  12 1
            26   24  25 1
            27   25  26 2
            28   25  27 1
            29   25  28 2
///
ENTRY       D02574                      Drug
NAME        Atomoxetine hydrochloride (JAN/USP);
            Tomoxetine hydrochloride;
            Strattera (TN)
FORMULA     C17H21NO. HCl
EXACT_MASS  291.139
MOL_WEIGHT  291.8157
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06BA09
            Chemical structure group: DG00970
            Product (DG00970): D02574<JP/US>
EFFICACY    Stimulant (central), Selective noradrenaline reuptake inhibitor (NRI)
  DISEASE   Attention-deficit/hyperactivity disorder [DS:H01895]
COMMENT     Fluoxetine derivative
            Treatment of attention deficit hyperactivity disorder (ADHD)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 82248-59-7
            PubChem: 17396745
            ChEBI: 331697
            LigandBox: D02574
            NIKKAJI: J1.925.444E
ATOM        20
            1   C8x C    11.5500  -14.3500
            2   C8x C    11.5500  -15.7500
            3   C8x C    12.7624  -16.4500
            4   C8x C    13.9749  -15.7500
            5   C8y C    13.9749  -14.3500
            6   C8y C    12.7624  -13.6500
            7   C1a C    12.7624  -12.2502
            8   O2a O    15.2124  -13.6500
            9   C1c C    16.4249  -14.3500
            10  C1b C    17.6373  -13.6500
            11  C1b C    18.8497  -14.3500
            12  N1b N    20.0622  -13.6500
            13  C1a C    21.2746  -14.3500
            14  C8y C    16.4249  -15.7498
            15  C8x C    15.2313  -16.4391
            16  C8x C    15.2315  -17.8391
            17  C8x C    16.4441  -18.5389
            18  C8x C    17.6376  -17.8496
            19  C8x C    17.6374  -16.4496
            20  X   Cl   26.6700  -14.4200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1 #Down
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
///
ENTRY       D02575                      Drug
NAME        Tianeptine (INN);
            Stablon (TN)
FORMULA     C21H25ClN2O4S
EXACT_MASS  436.1224
MOL_WEIGHT  436.9522
REMARK      ATC code: N06AX14
            Chemical structure group: DG00958
EFFICACY    Antidepressant
COMMENT     selective serotonin reuptake enhancer (SSRE)
            Tricyclic antidepressant
INTERACTION  
DBLINKS     CAS: 66981-73-5
            PubChem: 17396746
            ChEBI: 91749
            LigandBox: D02575
            NIKKAJI: J34.292K
ATOM        29
            1   S2x S    13.2934   -8.8994
            2   C8y C    12.4513   -7.7898
            3   C8y C    12.7865   -6.4330
            4   C1y C    14.0475   -5.8549
            5   N1y N    14.6992   -8.9246
            6   C8y C    15.3011   -6.4772
            7   C8y C    15.5876   -7.8459
            8   C8x C    11.7794   -5.4646
            9   C8x C    10.4374   -5.8527
            10  C8y C    10.1022   -7.2095
            11  C8x C    11.1093   -8.1776
            12  C8x C    16.9188   -8.2830
            13  C8x C    17.9630   -7.3486
            14  C8x C    17.6766   -5.9799
            15  C8x C    16.3452   -5.5428
            16  X   Cl    8.7374   -7.6039
            17  C1a C    15.3773  -10.1494
            18  O3c O    11.9411   -9.2617
            19  O3c O    13.6557  -10.2517
            20  N1b N    14.0475   -4.4549
            21  C1b C    15.2655   -3.7515
            22  C1b C    16.4861   -4.4558
            23  C1b C    17.7126   -3.7467
            24  C1b C    18.9377   -4.4528
            25  C1b C    20.1613   -3.7446
            26  C1b C    21.3585   -4.4337
            27  C6a C    22.5737   -3.7300
            28  O6a O    23.7531   -4.4088
            29  O6a O    22.5724   -2.3104
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    5  17 1
            20    1  18 2
            21    1  19 2
            22    4  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D02576                      Drug
NAME        Eptapirone (INN)
FORMULA     C16H23N7O2
EXACT_MASS  345.1913
MOL_WEIGHT  345.3995
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antidepressant, Serotonin 5-HT1A receptor agonist
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 179756-85-5
            PubChem: 17396747
            ChEBI: 177708
            LigandBox: D02576
ATOM        25
            1   C8y C    28.5117  -14.2214
            2   N4y N    28.5117  -15.6222
            3   C8y C    27.3209  -16.3226
            4   N4y N    26.0602  -15.6222
            5   N5x N    26.0602  -14.2214
            6   C8x C    27.3209  -13.5209
            7   O5x O    29.7024  -13.5209
            8   O5x O    27.3209  -17.7235
            9   C1a C    29.7024  -16.3226
            10  C1b C    24.8694  -16.3226
            11  C1b C    23.6087  -15.6222
            12  C1b C    22.4179  -16.3226
            13  C1b C    21.2272  -15.6222
            14  N1y N    19.9664  -16.3226
            15  C1x C    19.9664  -17.7235
            16  C1x C    18.7757  -18.4239
            17  N1y N    17.5850  -17.7235
            18  C1x C    17.5850  -16.3226
            19  C1x C    18.7757  -15.6222
            20  C8y C    16.3943  -18.4239
            21  N5x N    16.3943  -19.8248
            22  C8x C    15.1335  -20.5252
            23  C8x C    13.9428  -19.8248
            24  C8x C    13.9428  -18.4239
            25  N5x N    15.1335  -17.7235
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     3   8 2
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
///
ENTRY       D02577                      Drug
NAME        Flibanserin (USAN/INN);
            Addyi (TN)
FORMULA     C20H21F3N4O
EXACT_MASS  390.1667
MOL_WEIGHT  390.4022
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G02CX02
            Product: D02577<US>
EFFICACY    Antidepressant, Serotonin 5-HT1A receptor agonist, Serotonin 5-HT2 receptor antagonist
COMMENT     Treatment of female sexual dysfunction
TARGET      HTR1A [HSA:3350] [KO:K04153]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 167933-07-5
            PubChem: 17396748
            ChEBI: 90865
            LigandBox: D02577
ATOM        28
            1   C8x C    22.4700  -22.9600
            2   C8y C    22.4700  -21.5600
            3   C8x C    23.6600  -20.8600
            4   C8y C    24.9200  -21.5600
            5   C8x C    24.9200  -22.9600
            6   C8x C    23.6600  -23.6600
            7   N1y N    21.2800  -20.8600
            8   C1x C    20.0900  -21.5600
            9   C1x C    18.8300  -20.8600
            10  N1y N    18.8300  -19.4600
            11  C1x C    20.0200  -18.7600
            12  C1x C    21.2800  -19.4600
            13  C1b C    17.6400  -18.7600
            14  C1b C    16.3800  -19.4600
            15  N4y N    15.1900  -18.7600
            16  C8y C    13.3700  -17.4300
            17  C8y C    14.7700  -17.4300
            18  C8y C    14.0700  -19.6000
            19  N4x N    12.9500  -18.7600
            20  C8x C    15.4700  -16.2176
            21  C8x C    14.7700  -15.0051
            22  C8x C    13.3700  -15.0051
            23  C8x C    12.6700  -16.2176
            24  O5x O    14.0700  -21.0000
            25  C1d C    26.1266  -20.8500
            26  X   F    27.3000  -20.1600
            27  X   F    26.8100  -22.0500
            28  X   F    25.4100  -19.6700
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   16  17 2
            18   17  15 1
            19   15  18 1
            20   18  19 1
            21   16  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   16  23 1
            27   18  24 2
            28    4  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
///
ENTRY       D02578                      Drug
NAME        Agomelatine (INN);
            Valdoxan (TN)
FORMULA     C15H17NO2
EXACT_MASS  243.1259
MOL_WEIGHT  243.301
REMARK      ATC code: N06AX22
EFFICACY    Antidepressant, Serotonin receptor antagonist, Melatonin receptor agonist
TARGET      HTR2C [HSA:3358] [KO:K04157]
            MTNR1 [HSA:4543 4544] [KO:K04285 K04286]
INTERACTION  
DBLINKS     CAS: 138112-76-2
            PubChem: 17396749
            PDB-CCD: AWY
            LigandBox: D02578
ATOM        18
            1   C8x C    10.3600  -13.6500
            2   C8y C    10.3600  -15.0500
            3   C8y C    11.5724  -15.7500
            4   C8y C    12.7849  -15.0500
            5   C8x C    12.7849  -13.6500
            6   C8x C    11.5724  -12.9500
            7   C8x C     9.1476  -15.7500
            8   C8x C     9.1476  -17.1500
            9   C8y C    10.3600  -17.8500
            10  C8x C    11.5724  -17.1500
            11  O2a O    10.3600  -19.2500
            12  C1a C    11.5724  -19.9500
            13  C1b C    14.0224  -15.7500
            14  C1b C    15.2349  -15.0500
            15  N1b N    16.4473  -15.7500
            16  C5a C    17.6597  -15.0500
            17  C1a C    18.8722  -15.7500
            18  O5a O    17.6597  -13.6501
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    9  11 1
            13   11  12 1
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D02579                      Drug
NAME        Iproniazid (INN)
FORMULA     C9H13N3O
EXACT_MASS  179.1059
MOL_WEIGHT  179.219
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Same as: C11777
            ATC code: N06AF05
            Chemical structure group: DG00950
EFFICACY    Antibacterial (tuberculostatic), Antidepressant, Monoamine oxidase (MAO) inhibitor
COMMENT     Hydrazide derivative
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 54-92-2
            PubChem: 17396750
            ChEBI: 5958
            LigandBox: D02579
            NIKKAJI: J4.158K
ATOM        13
            1   C8y C    20.3000  -16.1700
            2   C5a C    21.5600  -16.8700
            3   C8x C    19.1100  -16.8700
            4   C8x C    20.3000  -14.7700
            5   N1b N    22.7500  -16.1700
            6   O5a O    21.5600  -18.2700
            7   C8x C    17.9200  -16.1700
            8   C8x C    19.1100  -14.0700
            9   N1b N    23.9400  -16.8700
            10  N5x N    17.9200  -14.7700
            11  C1c C    25.2000  -16.1700
            12  C1a C    26.3900  -16.8700
            13  C1a C    25.2000  -14.7700
BOND        13
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     7  10 2
            8     8  10 1
            9     9  11 1
            10    1   2 1
            11   11  12 1
            12    1   3 2
            13   11  13 1
///
ENTRY       D02580                      Drug
NAME        Isocarboxazid (INN);
            Marplan (TN)
FORMULA     C12H13N3O2
EXACT_MASS  231.1008
MOL_WEIGHT  231.2505
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: N06AF01
            Product: D02580<US>
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
  DISEASE   Major depressive episode [DS:H01646]
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 59-63-2
            PubChem: 17396751
            LigandBox: D02580
            NIKKAJI: J4.794E
ATOM        17
            1   C8x C    10.4300  -16.5200
            2   C8x C    10.4300  -17.9200
            3   C8x C    11.6200  -18.6200
            4   C8y C    12.8800  -17.9200
            5   C8x C    12.8800  -16.5200
            6   C8x C    11.6200  -15.8200
            7   C1b C    14.0700  -18.6200
            8   N1b N    15.3300  -17.9200
            9   N1b N    16.5200  -18.6200
            10  C5a C    17.7100  -17.9200
            11  C8y C    18.9700  -18.6200
            12  O5a O    17.7100  -16.5200
            13  N5x N    19.3900  -19.9500
            14  O2x O    20.7900  -19.9500
            15  C8y C    21.2100  -18.6200
            16  C8x C    20.0900  -17.7800
            17  C1a C    22.5430  -18.1920
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  11 1
            17   13  11 2
            18   15  17 1
///
ENTRY       D02581                      Drug
NAME        Cimoxatone (INN)
FORMULA     C19H18N2O4
EXACT_MASS  338.1267
MOL_WEIGHT  338.3572
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 73815-11-9
            PubChem: 17396752
            LigandBox: D02581
            NIKKAJI: J22.667J
ATOM        25
            1   C8y C    10.0800  -18.3400
            2   C8x C    10.0800  -19.7400
            3   C8x C    11.2700  -20.4400
            4   C8x C    12.5300  -19.7400
            5   C8y C    12.5300  -18.3400
            6   C8x C    11.2700  -17.6400
            7   C3b C     8.8900  -17.6400
            8   N3a N     7.7000  -16.9400
            9   C1b C    13.7200  -17.6400
            10  O2a O    14.9100  -18.3400
            11  C8y C    16.1000  -17.6400
            12  C8x C    17.2900  -18.3400
            13  C8x C    18.5500  -17.6400
            14  C8y C    18.5500  -16.2400
            15  C8x C    17.3600  -15.5400
            16  C8x C    16.1000  -16.2400
            17  N1y N    19.7653  -15.5449
            18  C7x C    19.7653  -14.1449
            19  C1x C    21.0968  -15.9776
            20  C1y C    21.9197  -14.8449
            21  O7x O    21.0968  -13.7123
            22  O6a O    18.6139  -13.3082
            23  C1b C    23.3100  -14.8449
            24  O2a O    24.0121  -13.6288
            25  C1a C    25.4098  -13.6288
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   18  21 1
            24   18  22 2
            25   20  23 1
            26   23  24 1
            27   24  25 1
///
ENTRY       D02582                      Drug
NAME        Fenticonazole (INN)
FORMULA     C24H20Cl2N2OS
EXACT_MASS  454.0673
MOL_WEIGHT  455.3994
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC12 G01AF12
            Chemical structure group: DG00368
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 72479-26-6
            PubChem: 17396753
            ChEBI: 82863
            LigandBox: D02582
            NIKKAJI: J11.264J
ATOM        30
            1   C8y C    34.4472  -15.6229
            2   C1c C    34.4472  -14.2216
            3   C8y C    33.2329  -16.3236
            4   C8x C    35.6675  -16.3236
            5   C1b C    35.6618  -13.5152
            6   O2a O    33.2387  -13.5152
            7   C8x C    33.2329  -17.7249
            8   X   Cl   32.0067  -15.6229
            9   C8x C    35.6675  -17.7249
            10  N4y N    36.8713  -14.2286
            11  C1b C    32.0243  -14.2216
            12  C8y C    34.4472  -18.4313
            13  C8x C    37.9984  -13.3968
            14  C8x C    37.3051  -15.5486
            15  C8y C    30.8156  -13.5152
            16  X   Cl   34.4355  -19.8269
            17  C8x C    39.1222  -14.2143
            18  N5x N    38.7025  -15.5431
            19  C8x C    29.6071  -14.2216
            20  C8x C    30.8156  -12.1139
            21  C8x C    28.3867  -13.5152
            22  C8x C    29.6071  -11.4133
            23  C8y C    28.3867  -12.1139
            24  S2a S    27.1664  -11.4133
            25  C8y C    25.9569  -12.1155
            26  C8x C    24.7628  -11.4298
            27  C8x C    23.5509  -12.1330
            28  C8x C    23.5542  -13.5342
            29  C8x C    24.7483  -14.2199
            30  C8x C    25.9601  -13.5166
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
///
ENTRY       D02583                      Drug
NAME        Fenticonazole nitrate (USAN);
            Lomexin (TN)
FORMULA     C24H20Cl2N2OS. HNO3
EXACT_MASS  517.063
MOL_WEIGHT  518.4122
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC12 G01AF12
            Chemical structure group: DG00368
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 73151-29-8
            PubChem: 17396754
            ChEBI: 83606
            LigandBox: D02583
            NIKKAJI: J311.650F
ATOM        34
            1   C8y C    34.4521  -15.6263
            2   C1c C    34.4521  -14.2247
            3   C8y C    33.2375  -16.3271
            4   C8x C    35.6726  -16.3271
            5   C1b C    35.6669  -13.5182
            6   O2a O    33.2433  -13.5182
            7   C8x C    33.2375  -17.7287
            8   X   Cl   32.0110  -15.6263
            9   C8x C    35.6726  -17.7287
            10  N4y N    36.8756  -14.2306
            11  C1b C    32.0287  -14.2247
            12  C8y C    34.4521  -18.4352
            13  C8x C    37.9969  -13.3896
            14  C8x C    37.3226  -15.5478
            15  C8y C    30.8197  -13.5182
            16  X   Cl   34.4404  -19.8311
            17  C8x C    39.1282  -14.1972
            18  N5x N    38.7202  -15.5300
            19  C8x C    29.6109  -14.2247
            20  C8x C    30.8197  -12.1166
            21  C8x C    28.3903  -13.5182
            22  C8x C    29.6109  -11.4157
            23  C8y C    28.3903  -12.1166
            24  S2a S    27.1698  -11.4157
            25  C8y C    25.9600  -12.1182
            26  C8x C    24.7657  -11.4323
            27  C8x C    23.5535  -12.1357
            28  C8x C    23.4868  -13.5371
            29  C8x C    24.7511  -14.2230
            30  C8x C    25.9632  -13.5196
            31  N2b N    28.6649  -18.7448 #+
            32  O1b O    27.4560  -19.4339
            33  O3a O    28.6590  -17.3432
            34  O3a O    29.8737  -19.4456 #-
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   31  32 1
            35   31  33 2
            36   31  34 1
///
ENTRY       D02584                      Drug
NAME        Aliconazole (INN)
FORMULA     C18H13Cl3N2
EXACT_MASS  362.0144
MOL_WEIGHT  363.6682
CLASS       Antifungal
             DG01883  Imidazole antifungal
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 63824-12-4
            PubChem: 17396755
            LigandBox: D02584
            NIKKAJI: J19.222H
ATOM        23
            1   C8y C     9.6600  -20.5100
            2   C8x C     9.6600  -19.1100
            3   C8y C    10.8500  -18.4100
            4   C8y C    12.1100  -19.1100
            5   C8x C    12.1100  -20.5100
            6   C8x C    10.8500  -21.2100
            7   X   Cl    8.4700  -21.2100
            8   X   Cl   10.8500  -17.0100
            9   C2b C    13.3000  -18.4100
            10  C2c C    14.4900  -19.1100
            11  C8y C    15.6800  -18.4100
            12  C1b C    14.4900  -20.5100
            13  C8x C    15.6800  -17.0100
            14  C8x C    16.9400  -16.3100
            15  C8y C    18.1300  -17.0100
            16  C8x C    18.1300  -18.4100
            17  C8x C    16.9400  -19.1100
            18  X   Cl   19.3200  -16.3100
            19  N4y N    15.6800  -21.2100
            20  C8x C    17.0100  -20.7900
            21  N5x N    17.7800  -21.9100
            22  C8x C    17.0100  -23.0300
            23  C8x C    15.6800  -22.5400
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   10  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   12  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
///
ENTRY       D02585                      Drug
NAME        Vibunazole;
            Bay N-7133
FORMULA     C15H20ClN3O2
EXACT_MASS  309.1244
MOL_WEIGHT  309.7912
CLASS       Antifungal
             DG01523  Triazole antifungal
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 80456-55-9
            PubChem: 17396756
            LigandBox: D02585
            NIKKAJI: J21.733F
ATOM        21
            1   C1d C    32.9675  -17.4354
            2   C1b C    34.1815  -16.7294
            3   C1b C    31.7594  -16.7294
            4   N4y N    35.3895  -17.4413
            5   O2a O    30.5455  -17.4354
            6   N5x N    36.5165  -16.6113
            7   C8x C    35.8241  -18.7624
            8   C8y C    29.3374  -16.7294
            9   C8x C    37.6401  -17.4282
            10  N5x N    37.2210  -18.7566
            11  C8x C    28.1293  -17.4354
            12  C8x C    29.3374  -15.3286
            13  C8x C    26.9094  -16.7294
            14  C8x C    28.1293  -14.6283
            15  C8y C    26.9094  -15.3286
            16  X   Cl   25.6897  -14.6283
            17  O1a O    32.9790  -16.0351
            18  C1d C    32.9790  -18.8362
            19  C1a C    31.5784  -18.8362
            20  C1a C    34.3795  -18.8362
            21  C1a C    32.9790  -20.2367
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     7  10 2
            10    8  11 1
            11    8  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16    9  10 1
            17   14  15 2
            18    1  17 1
            19    1  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       D02586                      Drug
NAME        Alteconazole (INN)
FORMULA     C17H12Cl3N3O
EXACT_MASS  379.0046
MOL_WEIGHT  380.6557
CLASS       Antifungal
             DG01523  Triazole antifungal
EFFICACY    Antifungal
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 93479-96-0
            PubChem: 17396757
            LigandBox: D02586
ATOM        24
            1   C1y C    16.2400  -14.0000
            2   C1z C    17.6400  -14.0000
            3   O2x O    16.9400  -12.8100
            4   C8x C    12.6000  -14.7000
            5   C8y C    12.6000  -16.1000
            6   C8x C    13.7900  -16.8000
            7   C8y C    15.0500  -16.1000
            8   C8y C    15.0500  -14.7000
            9   C8x C    13.7900  -14.0000
            10  X   Cl   11.4100  -16.8000
            11  X   Cl   16.2400  -16.8000
            12  C1b C    18.8300  -14.7000
            13  N4y N    18.8300  -16.1000
            14  C8x C    17.7100  -16.9400
            15  N5x N    18.1300  -18.2700
            16  C8x C    19.6000  -18.2700
            17  N5x N    20.0200  -16.9400
            18  C8x C    18.8300  -11.9000
            19  C8y C    18.8300  -13.3000
            20  C8x C    20.0200  -14.0000
            21  C8x C    21.2800  -13.3000
            22  C8y C    21.2800  -11.9000
            23  C8x C    20.0200  -11.2000
            24  X   Cl   22.4866  -11.1900
BOND        27
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    1   8 1 #Down
            11    5  10 1
            12    7  11 1
            13    2  12 1 #Down
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   19   2 1
            27   22  24 1
///
ENTRY       D02587                      Drug
NAME        Metildigoxin (JP18);
            Lanirapid (TN)
FORMULA     (C42H66O14)2. C3H6O
EXACT_MASS  1646.9324
MOL_WEIGHT  1648.0092
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
             DG01653  Antiarrhythmics
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2113
            ATC code: C01AA08
            Chemical structure group: DG00191
            Product (DG00191): D02587<JP>
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 17396758
            LigandBox: D02587
ATOM        116
            1   O5a O    50.3702  -16.2478
            2   C5a C    50.3702  -17.6541
            3   C1a C    49.1524  -18.3573
            4   C1a C    51.5881  -18.3573
            5   C1z C    41.7900  -17.6400
            6   C1z C    41.7900  -16.2400
            7   C1y C    40.6000  -18.3400
            8   C1x C    44.2400  -17.6400
            9   O1a O    41.7900  -19.0400
            10  C1y C    43.0500  -15.6100
            11  C1y C    40.6000  -15.5400
            12  C1a C    41.7900  -14.9100
            13  C1y C    39.4100  -17.6400
            14  C1x C    40.6000  -19.6700
            15  C1x C    44.2400  -16.3100
            16  C2y C    43.0500  -14.2100
            17  C1x C    39.4100  -16.2400
            18  O1a O    40.6000  -14.1400
            19  C1z C    38.2200  -18.3400
            20  C1x C    39.4100  -20.3700
            21  C1x C    42.6300  -12.8800
            22  C2x C    44.3800  -14.2100
            23  C1y C    38.2200  -19.6700
            24  C1x C    37.0300  -17.6400
            25  C1a C    38.2200  -16.9400
            26  O7x O    43.7500  -12.1100
            27  C7x C    44.8700  -12.8800
            28  C1x C    37.0300  -20.3700
            29  C1x C    35.7700  -18.3400
            30  O6a O    46.1300  -12.4600
            31  C1y C    35.7700  -19.6700
            32  O2a O    34.5100  -20.3700
            33  C1y C    33.3200  -19.6700
            34  C1x C    32.1300  -20.3700
            35  O2x O    33.3200  -18.3400
            36  C1y C    30.9400  -19.7400
            37  C1y C    32.1300  -17.6400
            38  C1y C    30.9400  -18.3400
            39  O1a O    29.7500  -20.3700
            40  C1a C    32.1300  -16.2400
            41  O2a O    29.7500  -17.6400
            42  C1y C    28.4900  -18.3400
            43  C1x C    27.3000  -17.6400
            44  O2x O    28.4900  -19.6700
            45  C1y C    26.1100  -18.3400
            46  C1y C    27.3000  -20.3700
            47  C1y C    26.1100  -19.6700
            48  O1a O    24.9200  -17.6400
            49  C1a C    27.3000  -21.7700
            50  O2a O    24.9200  -20.3700
            51  C1y C    23.7300  -19.6700
            52  O2x O    23.7300  -18.2700
            53  C1x C    22.5400  -20.3700
            54  C1y C    22.4700  -17.6400
            55  C1y C    21.2100  -19.6700
            56  C1y C    21.2100  -18.3400
            57  C1a C    22.4700  -16.2400
            58  O1a O    20.0200  -20.3700
            59  O2a O    20.0200  -17.6400
            60  C1a C    18.8300  -18.3400
            61  C1z C    41.7900  -17.6400
            62  C1z C    41.7900  -16.2400
            63  C1y C    43.0500  -15.6100
            64  C2y C    43.0500  -14.2100
            65  C1x C    42.6300  -12.8800
            66  O7x O    43.7500  -12.1100
            67  C7x C    44.8700  -12.8800
            68  C2x C    44.3800  -14.2100
            69  O6a O    46.1300  -12.4600
            70  C1x C    44.2400  -16.3100
            71  C1x C    44.2400  -17.6400
            72  C1y C    40.6000  -15.5400
            73  C1x C    39.4100  -16.2400
            74  C1y C    39.4100  -17.6400
            75  C1y C    40.6000  -18.3400
            76  C1x C    40.6000  -19.6700
            77  C1x C    39.4100  -20.3700
            78  C1y C    38.2200  -19.6700
            79  C1z C    38.2200  -18.3400
            80  C1x C    37.0300  -17.6400
            81  C1x C    35.7700  -18.3400
            82  C1y C    35.7700  -19.6700
            83  C1x C    37.0300  -20.3700
            84  O2a O    34.5100  -20.3700
            85  C1y C    33.3200  -19.6700
            86  C1x C    32.1300  -20.3700
            87  C1y C    30.9400  -19.7400
            88  C1y C    30.9400  -18.3400
            89  O2a O    29.7500  -17.6400
            90  C1y C    28.4900  -18.3400
            91  C1x C    27.3000  -17.6400
            92  C1y C    26.1100  -18.3400
            93  C1y C    26.1100  -19.6700
            94  O2a O    24.9200  -20.3700
            95  C1y C    23.7300  -19.6700
            96  O2x O    23.7300  -18.2700
            97  C1y C    22.4700  -17.6400
            98  C1y C    21.2100  -18.3400
            99  O2a O    20.0200  -17.6400
            100 C1a C    18.8300  -18.3400
            101 C1y C    21.2100  -19.6700
            102 C1x C    22.5400  -20.3700
            103 O1a O    20.0200  -20.3700
            104 C1a C    22.4700  -16.2400
            105 C1y C    27.3000  -20.3700
            106 O2x O    28.4900  -19.6700
            107 C1a C    27.3000  -21.7700
            108 O1a O    24.9200  -17.6400
            109 C1y C    32.1300  -17.6400
            110 O2x O    33.3200  -18.3400
            111 C1a C    32.1300  -16.2400
            112 O1a O    29.7500  -20.3700
            113 C1a C    38.2200  -16.9400
            114 O1a O    40.6000  -14.1400
            115 C1a C    41.7900  -14.9100
            116 O1a O    41.7900  -19.0400
BOND        129
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     5   6 1
            5     5   7 1
            6     5   8 1
            7     5   9 1 #Up
            8     6  10 1
            9     6  11 1
            10    6  12 1 #Up
            11    7  13 1
            12    7  14 1
            13    8  15 1
            14   10  16 1
            15   11  17 1
            16   11  18 1 #Up
            17   13  19 1
            18   14  20 1
            19   16  21 1
            20   16  22 2
            21   19  23 1
            22   19  24 1
            23   19  25 1 #Up
            24   21  26 1
            25   22  27 1
            26   23  28 1
            27   24  29 1
            28   27  30 2
            29   28  31 1
            30   31  32 1 #Up
            31   33  32 1 #Up
            32   33  34 1
            33   33  35 1
            34   34  36 1
            35   35  37 1
            36   36  38 1
            37   36  39 1 #Down
            38   37  40 1 #Up
            39   38  41 1 #Down
            40   42  41 1 #Down
            41   42  43 1
            42   42  44 1
            43   43  45 1
            44   44  46 1
            45   45  47 1
            46   45  48 1 #Up
            47   46  49 1 #Down
            48   47  50 1 #Up
            49   51  50 1 #Up
            50   51  52 1
            51   51  53 1
            52   52  54 1
            53   53  55 1
            54   54  56 1
            55   54  57 1 #Up
            56   55  58 1 #Down
            57   56  59 1 #Down
            58   10  15 1
            59   13  17 1
            60   20  23 1
            61   26  27 1
            62   29  31 1
            63   37  38 1
            64   46  47 1
            65   55  56 1
            66   59  60 1
            67   61  62 1
            68   61  75 1
            69   61  71 1
            70   61 116 1 #Up
            71   62  63 1
            72   62  72 1
            73   62 115 1 #Up
            74   75  74 1
            75   75  76 1
            76   71  70 1
            77   63  64 1
            78   72  73 1
            79   72 114 1 #Up
            80   74  79 1
            81   76  77 1
            82   64  65 1
            83   64  68 2
            84   79  78 1
            85   79  80 1
            86   79 113 1 #Up
            87   65  66 1
            88   68  67 1
            89   78  83 1
            90   80  81 1
            91   67  69 2
            92   83  82 1
            93   82  84 1 #Up
            94   85  84 1 #Up
            95   85  86 1
            96   85 110 1
            97   86  87 1
            98  110 109 1
            99   87  88 1
            100  87 112 1 #Down
            101 109 111 1 #Up
            102  88  89 1 #Down
            103  90  89 1 #Down
            104  90  91 1
            105  90 106 1
            106  91  92 1
            107 106 105 1
            108  92  93 1
            109  92 108 1 #Up
            110 105 107 1 #Down
            111  93  94 1 #Up
            112  95  94 1 #Up
            113  95  96 1
            114  95 102 1
            115  96  97 1
            116 102 101 1
            117  97  98 1
            118  97 104 1 #Up
            119 101 103 1 #Down
            120  98  99 1 #Down
            121  63  70 1
            122  74  73 1
            123  77  78 1
            124  66  67 1
            125  81  82 1
            126 109  88 1
            127 105  93 1
            128 101  98 1
            129  99 100 1
BRACKET     1    17.1500  -22.4700   17.1500  -11.4100
            1    46.7600  -11.4100   46.7600  -22.4700
            1  2
  ORIGINAL  1    5   6  10  16  21  26  27  22  30  15   8  63  11  17  13   7
            1   14  20  23  19  24  29  31  28  32  33  34  36  38  41  42  43
            1   45  47  50  51  52  54  56  59  64  55  53  58  57  46  44  49
            1   48  37  35  40  39  25  62  60  61  18  12   9
  REPEAT    1   65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80
            1   81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96
            1   97  98  99 100 101 102 103 104 105 106 107 108 109 110 111 112
            1  113 114 115 116 117 118 119 120 121 122 123 124
///
ENTRY       D02588                      Drug
NAME        Montirelin (INN)
FORMULA     C17H24N6O4S
EXACT_MASS  408.158
MOL_WEIGHT  408.4753
REMARK      Chemical structure group: DG01347
EFFICACY    Thyrotropin-releasing hormone receptor agonist
COMMENT     Thyrotropin-releasing hormone
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     CAS: 90243-66-6
            PubChem: 17396759
            ChEBI: 31864
            LigandBox: D02588
            NIKKAJI: J596.952B
ATOM        28
            1   C8y C    24.5700  -14.7700
            2   C8x C    25.9700  -14.7700
            3   N5x N    26.3900  -13.4400
            4   C8x C    25.2700  -12.6000
            5   N4x N    24.1500  -13.4400
            6   C1x C    27.5800  -15.5400
            7   C1x C    28.0700  -16.8700
            8   C1y C    26.8800  -17.7100
            9   N1y N    25.7600  -16.8700
            10  C1x C    26.1800  -15.5400
            11  C5a C    24.5700  -17.5700
            12  C1c C    23.3800  -16.8700
            13  N1b N    22.1200  -17.5700
            14  C5a C    20.9300  -16.8700
            15  C1y C    19.7400  -17.5700
            16  N1x N    18.4800  -16.8700
            17  C5x C    17.2900  -17.5700
            18  C1y C    17.2900  -18.9700
            19  S2x S    18.4800  -19.6700
            20  C1x C    19.7400  -18.9700
            21  O5a O    20.9300  -15.4700
            22  C1b C    23.3800  -15.4700
            23  C5a C    26.8800  -19.1100
            24  O5a O    25.6900  -19.8100
            25  N1a N    28.1400  -19.8100
            26  O5a O    24.5700  -18.9700
            27  O5x O    16.1000  -16.8700
            28  C1a C    16.1000  -19.6700
BOND        30
            1    13  14 1
            2     3   4 2
            3    15  14 1 #Down
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  15 1
            15   10   6 1
            16   14  21 2
            17    5   1 1
            18   12  22 1 #Up
            19   22   1 1
            20    9  11 1
            21    8  23 1 #Up
            22   23  24 2
            23   11  12 1
            24   23  25 1
            25    1   2 2
            26   11  26 2
            27   12  13 1
            28   17  27 2
            29    2   3 1
            30   18  28 1 #Down
///
ENTRY       D02589                      Drug
NAME        Cromoglicate lisetil (INN)
FORMULA     C33H36N2O12
EXACT_MASS  652.2268
MOL_WEIGHT  652.6451
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      ATC code: A07EB01 D11AH03 R01AC01 R03BC01 S01GX01
            Chemical structure group: DG00098
            Product (DG00098): D00526<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, Chemical mediator release inhibitor
COMMENT     Inhibition of Clc chloride channel
DBLINKS     CAS: 110816-79-0
            PubChem: 17396760
            ChEBI: 31438
            LigandBox: D02589
ATOM        47
            1   C8y C    18.2700  -18.2000
            2   C8y C    18.2700  -19.6000
            3   C8y C    19.4600  -17.5000
            4   C8y C    17.0100  -17.4300
            5   O2x O    17.0100  -20.3000
            6   C8x C    19.4600  -20.3000
            7   O2a O    19.4600  -16.0300
            8   C8x C    20.6500  -18.2000
            9   C8x C    15.8200  -18.2000
            10  C8y C    15.8200  -19.6000
            11  C8x C    20.6500  -19.6000
            12  C1b C    20.9300  -16.0300
            13  C7a C    14.6300  -20.3000
            14  O7a O    13.3700  -19.6000
            15  C1b C    12.1800  -20.3000
            16  C1a C    10.9900  -19.6000
            17  O6a O    14.6300  -21.7000
            18  C1c C    21.5600  -14.8400
            19  O5x O    17.0100  -16.0300
            20  O2a O    23.6600  -16.0300
            21  C8y C    23.6600  -17.4300
            22  C8y C    24.8500  -18.1300
            23  C8x C    22.4700  -18.1300
            24  C8y C    24.8500  -19.5300
            25  C8y C    26.1100  -17.5000
            26  C8x C    22.4700  -19.5300
            27  O2x O    26.0400  -20.2300
            28  C8x C    23.6600  -20.2300
            29  C8x C    27.3000  -18.2000
            30  O5x O    26.1100  -16.1000
            31  C8y C    27.3000  -19.6000
            32  C7a C    28.4900  -20.3000
            33  O6a O    28.4900  -21.7000
            34  O7a O    29.6800  -19.6000
            35  C1b C    30.8700  -20.3000
            36  C1a C    32.1300  -19.6000
            37  C1b C    22.2600  -16.0300
            38  O7a O    21.5286  -13.4404
            39  C7a C    22.7480  -12.6992
            40  C1c C    23.9650  -13.3655
            41  O6a O    22.7156  -11.2704
            42  C1b C    25.1409  -12.6504
            43  C1b C    26.3687  -13.3224
            44  C1b C    27.5904  -12.5796
            45  C1b C    28.8188  -13.2521
            46  N1a N    23.9270  -14.7688
            47  N1a N    30.0404  -12.5096
BOND        50
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  11 1
            12    9  10 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2
            19   12  18 1
            20    4  19 2
            21   27  31 1
            22   31  32 1
            23   32  33 2
            24   32  34 1
            25   26  28 2
            26   29  31 2
            27   34  35 1
            28   20  21 1
            29   35  36 1
            30   21  22 1
            31   20  37 1
            32   21  23 2
            33   22  24 2
            34   22  25 1
            35   23  26 1
            36   24  27 1
            37   24  28 1
            38   25  29 1
            39   25  30 2
            40   37  18 1
            41   18  38 1
            42   38  39 1
            43   39  40 1
            44   39  41 2
            45   40  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  46 1 #Down
            50   45  47 1
///
ENTRY       D02590                      Drug
NAME        Israpafant (JAN/INN)
FORMULA     C28H29ClN4S
EXACT_MASS  488.1801
MOL_WEIGHT  489.0747
EFFICACY    Platelet activating factor antagonist
TARGET      PTAFR [HSA:5724] [KO:K04279]
DBLINKS     CAS: 117279-73-9
            PubChem: 17396761
            ChEBI: 31736
            LigandBox: D02590
ATOM        34
            1   C2y C    22.8596  -22.1597
            2   C8y C    22.0086  -21.0252
            3   C8y C    22.3632  -19.6778
            4   N4y N    23.6396  -19.0396
            5   N2x N    24.2778  -22.1597
            6   C8y C    24.8451  -19.6778
            7   C1y C    25.1287  -21.0961
            8   C8y C    22.1596  -23.3722
            9   C8y C    22.8596  -24.5846
            10  X   Cl   24.2778  -24.5846
            11  C8x C    20.7596  -23.3722
            12  C8x C    20.0596  -24.5846
            13  C8x C    20.7596  -25.7970
            14  C8x C    22.1596  -25.7970
            15  C1a C    26.4840  -21.4257
            16  N5x N    25.8246  -18.7286
            17  N5x N    25.2244  -17.5037
            18  C8y C    23.8740  -17.6959
            19  S2x S    21.1914  -18.9243
            20  C8y C    20.1126  -19.8059
            21  C8x C    20.6177  -21.0343
            22  C1a C    22.9048  -16.6959
            23  C1b C    18.9001  -19.1059
            24  C1b C    17.6877  -19.8059
            25  C8y C    16.4938  -19.1165
            26  C8x C    16.4938  -17.7102
            27  C8x C    15.2814  -17.0102
            28  C8y C    14.0690  -17.7102
            29  C8x C    14.0690  -19.1165
            30  C8x C    15.2814  -19.8165
            31  C1b C    12.8572  -17.0106
            32  C1c C    11.6622  -17.7007
            33  C1a C    10.4746  -17.0151
            34  C1a C    11.6622  -19.1097
BOND        38
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16    7  15 1 #Up
            17    6  16 2
            18   16  17 1
            19   17  18 2
            20    4  18 1
            21    3  19 1
            22   19  20 1
            23   20  21 2
            24    2  21 1
            25   18  22 1
            26   20  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   28  31 1
            36   31  32 1
            37   32  33 1
            38   32  34 1
///
ENTRY       D02591                      Drug
NAME        Dexamethasone acefurate (USAN/INN)
FORMULA     C29H33FO8
EXACT_MASS  528.2159
MOL_WEIGHT  528.5659
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 83880-70-0
            PubChem: 17396762
            LigandBox: D02591
ATOM        38
            1   C2x C    18.2728  -16.5491
            2   C5x C    18.2728  -17.9064
            3   C2x C    19.4482  -18.5850
            4   C2y C    20.6236  -17.9064
            5   C1z C    20.6236  -16.5491
            6   C2x C    19.4482  -15.8705
            7   C1x C    21.7991  -18.5850
            8   C1x C    22.9744  -17.9064
            9   C1y C    22.9744  -16.5491
            10  C1z C    21.7991  -15.8705
            11  C1y C    24.1499  -15.8705
            12  C1z C    24.1499  -14.5132
            13  C1x C    22.9744  -13.8346
            14  C1y C    21.7991  -14.5132
            15  C1x C    26.5007  -15.8705
            16  C1y C    26.5007  -14.5132
            17  C1z C    25.3253  -13.8346
            18  C1a C    20.6236  -15.1918
            19  O1a O    20.6256  -13.8358
            20  C1a C    24.1499  -13.1560
            21  C1a C    27.6636  -13.8417
            22  C5a C    25.3253  -12.1381
            23  X   F    21.7991  -17.2277
            24  O7a O    27.0607  -12.7365
            25  O5x O    17.0975  -18.5850
            26  O5a O    26.5047  -11.4572
            27  C1b C    24.1538  -11.4617
            28  O7a O    22.9968  -12.1299
            29  C7a C    28.4607  -12.7365
            30  O6a O    29.1691  -13.9642
            31  C8y C    29.1663  -11.5142
            32  C8x C    30.5663  -11.5142
            33  C8x C    30.9989  -10.1827
            34  C8x C    29.8663   -9.3598
            35  O2x O    28.7337  -10.1827
            36  C7a C    21.8011  -11.4393
            37  C1a C    20.5786  -12.1452
            38  O6a O    21.8019  -10.0104
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   24  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   31  35 1
            40   28  36 1
            41   36  37 1
            42   36  38 2
///
ENTRY       D02592                      Drug
NAME        Dexamethasone beloxil (USAN)
FORMULA     C29H35FO5
EXACT_MASS  482.2469
MOL_WEIGHT  482.5836
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 150587-07-8
            PubChem: 17396763
            ChEBI: 177864
            LigandBox: D02592
ATOM        35
            1   C2x C    16.8028  -16.5491
            2   C5x C    16.8028  -17.9064
            3   C2x C    17.9782  -18.5850
            4   C2y C    19.1536  -17.9064
            5   C1z C    19.1536  -16.5491
            6   C2x C    17.9782  -15.8705
            7   C1x C    20.3291  -18.5850
            8   C1x C    21.5044  -17.9064
            9   C1y C    21.5044  -16.5491
            10  C1z C    20.3291  -15.8705
            11  C1y C    22.6799  -15.8705
            12  C1z C    22.6799  -14.5132
            13  C1x C    21.5044  -13.8346
            14  C1y C    20.3291  -14.5132
            15  C1x C    25.0307  -15.8705
            16  C1y C    25.0307  -14.5132
            17  C1z C    23.8553  -13.8346
            18  C1a C    19.1536  -15.1918
            19  O1a O    19.1556  -13.8358
            20  C1a C    22.6799  -13.1560
            21  C1a C    26.1936  -13.8417
            22  C5a C    23.8553  -11.0181
            23  X   F    20.3291  -17.2277
            24  O1a O    25.0307  -12.9465
            25  O5x O    15.6275  -18.5850
            26  O5a O    25.0347  -10.3372
            27  C1b C    22.6838  -10.3417
            28  O2a O    21.5268  -11.0099
            29  C1b C    20.3311  -10.3193
            30  C8y C    19.1086  -11.0252
            31  C8x C    17.9123  -10.3351
            32  C8x C    16.7001  -11.0355
            33  C8x C    16.7006  -12.4355
            34  C8x C    17.8969  -13.1256
            35  C8x C    19.1091  -12.4252
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
///
ENTRY       D02593                      Drug
NAME        Pantoprazole sodium (USP);
            Pantoprazole sodium hydrate (JAN);
            Protonix (TN)
FORMULA     (C16H14F2N3O4S. Na)2. 3H2O
EXACT_MASS  864.1458
MOL_WEIGHT  864.7491
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC02
            Chemical structure group: DG00021
            Product (DG00021): D02593<US>
EFFICACY    Anti-ulcerative, Proton pump inhibitor
  DISEASE   Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 164579-32-2
            PubChem: 17396764
            LigandBox: D02593
ATOM        57
            1   O0  O    31.5571  -29.4634
            2   Z   Na   18.5500  -23.1700 #+
            3   C8x C    13.5100  -24.5700
            4   C8y C    13.5100  -25.9700
            5   C8x C    14.7000  -26.6700
            6   C8y C    15.8900  -25.9700
            7   C8y C    15.8900  -24.5700
            8   C8x C    14.7000  -23.8700
            9   N5x N    17.2900  -26.3900
            10  C8y C    18.0600  -25.2700
            11  N4x N    17.2900  -24.1500 #-
            12  S4a S    19.4600  -25.2700
            13  C1b C    20.1600  -26.5300
            14  O3c O    20.1600  -24.0800
            15  O2a O    12.2500  -26.6700
            16  C1c C    11.0600  -25.9700
            17  X   F     9.8700  -26.6700
            18  X   F    11.0600  -24.5700
            19  C8y C    21.5600  -26.5300
            20  C8y C    22.2600  -27.7200
            21  C8y C    23.6600  -27.7200
            22  C8x C    24.3600  -26.4600
            23  C8x C    23.6600  -25.2700
            24  N5x N    22.2600  -25.2700
            25  O2a O    21.5600  -28.9100
            26  C1a C    20.1600  -28.9100
            27  O2a O    24.3600  -28.9100
            28  C1a C    25.7600  -28.9100
            29  O0  O    31.5571  -29.4634
            30  O0  O    31.5571  -29.4634
            31  Z   Na   18.5500  -23.1700 #+
            32  C8x C    13.5100  -24.5700
            33  C8y C    13.5100  -25.9700
            34  C8x C    14.7000  -26.6700
            35  C8y C    15.8900  -25.9700
            36  C8y C    15.8900  -24.5700
            37  C8x C    14.7000  -23.8700
            38  N4x N    17.2900  -24.1500 #-
            39  C8y C    18.0600  -25.2700
            40  N5x N    17.2900  -26.3900
            41  S4a S    19.4600  -25.2700
            42  C1b C    20.1600  -26.5300
            43  C8y C    21.5600  -26.5300
            44  C8y C    22.2600  -27.7200
            45  C8y C    23.6600  -27.7200
            46  C8x C    24.3600  -26.4600
            47  C8x C    23.6600  -25.2700
            48  N5x N    22.2600  -25.2700
            49  O2a O    24.3600  -28.9100
            50  C1a C    25.7600  -28.9100
            51  O2a O    21.5600  -28.9100
            52  C1a C    20.1600  -28.9100
            53  O3c O    20.1600  -24.0800
            54  O2a O    12.2500  -26.6700
            55  C1c C    11.0600  -25.9700
            56  X   F     9.8700  -26.6700
            57  X   F    11.0600  -24.5700
BOND        56
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 2
            9    10  11 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    4  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   13  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   19  24 1
            25   20  25 1
            26   25  26 1
            27   21  27 1
            28   27  28 1
            29   32  33 2
            30   33  34 1
            31   34  35 2
            32   35  36 1
            33   36  37 2
            34   32  37 1
            35   35  40 1
            36   40  39 2
            37   39  38 1
            38   36  38 1
            39   39  41 1
            40   41  42 1
            41   41  53 2
            42   33  54 1
            43   54  55 1
            44   55  56 1
            45   55  57 1
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   46  47 1
            51   47  48 2
            52   43  48 1
            53   44  51 1
            54   51  52 1
            55   45  49 1
            56   49  50 1
BRACKET     1    29.4000  -29.9600   29.4000  -28.7000
            1    32.2000  -28.7000   32.2000  -29.9600
            1  3
  ORIGINAL  1    1
  REPEAT    1   29  30
            2     9.1700  -29.9600    9.1700  -22.2600
            2    27.5800  -22.2600   27.5800  -29.9600
            2  2
  ORIGINAL  2    2   3   4   5   6   7   8  11  10   9  12  13  19  20  21  22
            2   23  24  27  28  25  26  14  15  16  17  18
  REPEAT    2   31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
            2   47  48  49  50  51  52  53  54  55  56  57
///
ENTRY       D02594                      Drug
NAME        Abecarnil (INN)
FORMULA     C24H24N2O4
EXACT_MASS  404.1736
MOL_WEIGHT  404.4584
EFFICACY    Antianxiety
COMMENT     carboline derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 111841-85-1
            PubChem: 17396765
            LigandBox: D02594
            NIKKAJI: J258.551K
ATOM        30
            1   C8y C    19.4600  -15.2600
            2   C8x C    19.4600  -16.6600
            3   C8x C    20.6724  -17.3600
            4   C8y C    21.8849  -16.6600
            5   C8y C    21.8849  -15.2600
            6   C8x C    20.6724  -14.5600
            7   N4x N    23.2164  -17.0926
            8   C8y C    24.0393  -15.9600
            9   C8y C    23.2164  -14.8274
            10  C8x C    25.4316  -15.8137
            11  N5x N    26.0010  -14.5347
            12  C8y C    25.1781  -13.4021
            13  C8y C    23.7858  -13.5484
            14  C1b C    22.9827  -12.4433
            15  O2a O    21.5662  -12.5921
            16  C1a C    20.7450  -11.4617
            17  C7a C    25.7629  -12.0881
            18  O7a O    27.1499  -11.9422
            19  O6a O    24.9492  -10.9687
            20  C1c C    27.9897  -13.0976
            21  C1a C    29.3930  -12.9499
            22  C1a C    27.4251  -14.3665
            23  O2a O    18.2476  -14.5600
            24  C1b C    17.0521  -15.2504
            25  C8y C    15.8647  -14.5649
            26  C8x C    15.8646  -13.1602
            27  C8x C    14.6521  -12.4603
            28  C8x C    13.4397  -13.1605
            29  C8x C    13.4399  -14.5652
            30  C8x C    14.6524  -15.2651
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   12  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   20  22 1
            25    1  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
///
ENTRY       D02595                      Drug
NAME        Mephenesin (INN);
            Tolserol (TN)
FORMULA     C10H14O3
EXACT_MASS  182.0943
MOL_WEIGHT  182.2164
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX06
EFFICACY    Skeletal muscle relaxant
INTERACTION  
DBLINKS     CAS: 59-47-2
            PubChem: 17396766
            LigandBox: D02595
            NIKKAJI: J46.973D
ATOM        13
            1   C8x C    16.5900  -16.5900
            2   C8x C    16.5900  -17.9900
            3   C8x C    17.8024  -18.6900
            4   C8x C    19.0149  -17.9900
            5   C8y C    19.0149  -16.5900
            6   C8y C    17.8024  -15.8900
            7   C1a C    17.8024  -14.4902
            8   O2a O    20.2524  -15.8900
            9   C1b C    21.4649  -16.5900
            10  C1c C    22.6773  -15.8900
            11  C1b C    23.8897  -16.5900
            12  O1a O    25.1022  -15.8900
            13  O1a O    22.6773  -14.4900
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
///
ENTRY       D02596                      Drug
NAME        Tocilizumab (USAN/INN);
            Tocilizumab (genetical recombination) (JAN);
            Actemra (TN)
FORMULA     C6428H9976N1720O2018S42
EXACT_MASS  144895.9145
MOL_WEIGHT  144985.0322
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Therapeutic category: 6399
            ATC code: L04AC07
            Product: D02596<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Immunosuppressant, Anti-IL-6 receptor antibody
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Giant Cell Arteritis [DS:H01698]
            Polyarticular juvenile idiopathic arthritis [DS:H01672]
            Systemic juvenile idiopathic arthritis [DS:H01672]
COMMENT     Monoclonal antibody
            Treatment of systemic sclerosis-associated interstitial lung disease, cytokine release syndrome
TARGET      IL6R (CD126) [HSA:3570] [KO:K05055]
INTERACTION  
DBLINKS     CAS: 375823-41-9
            PubChem: 17396767
            NIKKAJI: J2.104.935B
///
ENTRY       D02597                      Drug
NAME        Adalimumab (USAN/INN);
            Adalimumab (genetical recombination) (JAN);
            Adalimumab (genetical recombination) [Adalimumab biosimilar 1] (JAN);
            Adalimumab (genetical recombination) [Adalimumab biosimilar 2] (JAN);
            Adalimumab (genetical recombination) [Adalimumab biosimilar 3] (JAN);
            Adalimumab-adaz;
            Adalimumab-adbm;
            Adalimumab-afzb;
            Adalimumab-atto;
            Adalimumab-bwwd;
            Adalimumab-fkjp;
            Humira (TN);
            Abrilada (TN);
            Amjevita (TN);
            Cyltezo (TN);
            Hadlima (TN);
            Hyrimoz (TN)
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AB04
            Product: D02597<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Anti-TNF-alpha antibody
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Juvenile idiopathic arthritis [DS:H01672]
            Psoriatic arthritis [DS:H01507]
            Ankylosing spondylitis [DS:H01674]
            Adult Crohn's disease [DS:H00286]
            Pediatric Crohn's disease [DS:H00286]
            Ulcerative colitis [DS:H01466]
            Plaque psoriasis [DS:H01656]
            Hidradenitis suppurativa [DS:H00681]
COMMENT     Monoclonal antibody
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 331731-18-1
            PubChem: 47205810
            NIKKAJI: J2.104.916F
///
ENTRY       D02598                      Drug
NAME        Infliximab (USAN/INN);
            Infliximab (genetical recombination) (JAN);
            Infliximab (genetical recombination) [Infliximab biosimilar 1] (JAN);
            Infliximab (genetical recombination) [Infliximab biosimilar 2] (JAN);
            Infliximab (genetical recombination) [Infliximab biosimilar 3] (JAN);
            Infliximab-dyyb;
            Infliximab-abda;
            Infliximab-axxq;
            Remicade (TN);
            Inflectra (TN);
            Renflexis (TN);
            Avsola (TN)
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      Therapeutic category: 2399
            ATC code: L04AB02
            Product: D02598<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Anti-TNF-alpha antibody
  DISEASE   Crohn's disease [DS:H00286]
            Ulcerative colitis [DS:H01466]
            Rheumatoid arthritis [DS:H00630]
            Ankylosing spondylitis [DS:H01674]
            Psoriatic arthritis [DS:H01507]
            Plaque psoriasis [DS:H01656]
COMMENT     Monoclonal antibody
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 170277-31-3
            PubChem: 17396768
            NIKKAJI: J2.104.914J
///
ENTRY       D02599                      Drug
NAME        Orphenadrine hydrochloride;
            Disipal (TN)
FORMULA     C18H23NO. HCl
EXACT_MASS  305.1546
MOL_WEIGHT  305.8423
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
            Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: N04AB02
            Chemical structure group: DG01252
            Product (DG01252): D00774<US>
EFFICACY    Skeletal muscle relaxant, Muscarinic acetylcholine receptor antagonist, H1 receptor antagonist
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906 116443 116444] [KO:K05208 K05209 K05210 K05211 K05212 K05213 K05214]
            HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 341-69-5
            PubChem: 17396769
            ChEBI: 60902
            LigandBox: D02599
            NIKKAJI: J2.205.659J
ATOM        21
            1   X   Cl   41.4554  -19.1198
            2   C1a C    30.9280  -20.7988
            3   N1c N    32.1419  -20.0980
            4   C1b C    33.3557  -20.7988
            5   C1b C    34.5696  -20.0980
            6   O2a O    35.7834  -20.7988
            7   C1c C    36.9972  -20.0980
            8   C8y C    38.2111  -20.7988
            9   C8y C    36.9972  -18.6965
            10  C8x C    38.1983  -18.0030
            11  C8x C    38.1982  -16.6013
            12  C8x C    36.9843  -15.9006
            13  C8x C    35.7833  -16.5941
            14  C8y C    35.7834  -17.9958
            15  C8x C    38.2111  -22.2005
            16  C8x C    39.4250  -22.9013
            17  C8x C    40.6389  -22.2005
            18  C8x C    40.6389  -20.7988
            19  C8x C    39.4250  -20.0980
            20  C1a C    34.5737  -18.6943
            21  C1a C    32.1419  -18.6964
BOND        21
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14    8  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19    8  19 2
            20   14  20 1
            21    3  21 1
///
ENTRY       D02600                      Drug
NAME        Demoxepam (USAN/INN)
FORMULA     C15H11ClN2O2
EXACT_MASS  286.0509
MOL_WEIGHT  286.713
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
EFFICACY    Anticonvulsant, Minor tranquilizer
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 963-39-3
            PubChem: 17396770
            LigandBox: D02600
            NIKKAJI: J7.197H
ATOM        20
            1   C2y C    33.0371  -19.4726
            2   C8y C    32.1948  -18.3628
            3   C8y C    32.5301  -17.0057
            4   N1x N    33.7914  -16.4274
            5   N2y N    34.4432  -19.4278 #+
            6   C5x C    35.0452  -17.0499
            7   C1x C    35.3318  -18.4189
            8   C8x C    31.5228  -16.0371
            9   C8x C    30.1805  -16.4252
            10  C8y C    29.8452  -17.7823
            11  C8x C    30.8525  -18.7506
            12  O5x O    36.0896  -16.1153
            13  X   Cl   28.4801  -18.1768
            14  C8y C    32.3153  -20.6725
            15  O3a O    35.1215  -20.7229 #-
            16  C8x C    30.9150  -20.6725
            17  C8x C    30.2148  -21.8852
            18  C8x C    30.9150  -23.0979
            19  C8x C    32.3153  -23.0979
            20  C8x C    33.0154  -21.8852
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16    5  15 1
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 2
///
ENTRY       D02601                      Drug
NAME        Phenothiazine (INN);
            Thiodiphenylamin;
            Nemazine [veterinary] (TN)
FORMULA     C12H9NS
EXACT_MASS  199.0456
MOL_WEIGHT  199.2716
EFFICACY    Antiseptic, Disinfectant
COMMENT     veterinary medicine
DBLINKS     CAS: 92-84-2
            PubChem: 17396771
            LigandBox: D02601
            NIKKAJI: J3.932B
ATOM        14
            1   C8y C    16.5900  -16.8000
            2   C8y C    16.5900  -18.2000
            3   C8x C    17.8024  -18.9000
            4   C8x C    19.0149  -18.2000
            5   C8x C    19.0149  -16.8000
            6   C8x C    17.8024  -16.1000
            7   N1x N    15.3776  -16.1000
            8   C8y C    14.1651  -16.8000
            9   C8y C    14.1651  -18.2000
            10  S2x S    15.3776  -18.9000
            11  C8x C    12.9527  -16.1000
            12  C8x C    11.7403  -16.8000
            13  C8x C    11.7403  -18.2000
            14  C8x C    12.9527  -18.9000
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
///
ENTRY       D02602                      Drug
NAME        Fenethazine (INN)
FORMULA     C16H18N2S
EXACT_MASS  270.1191
MOL_WEIGHT  270.3925
EFFICACY    Antiallergic
COMMENT     Phenothiazine derivative
DBLINKS     CAS: 522-24-7
            PubChem: 17396772
            LigandBox: D02602
            NIKKAJI: J6.620F
ATOM        19
            1   C8y C    20.0200  -14.7700
            2   C8y C    20.0200  -16.1700
            3   C8x C    21.2324  -16.8700
            4   C8x C    22.4449  -16.1700
            5   C8x C    22.4449  -14.7700
            6   C8x C    21.2324  -14.0700
            7   N1y N    18.8076  -14.0700
            8   C8y C    17.5951  -14.7700
            9   C8y C    17.5951  -16.1700
            10  S2x S    18.8076  -16.8700
            11  C8x C    16.3827  -14.0700
            12  C8x C    15.1703  -14.7700
            13  C8x C    15.1703  -16.1700
            14  C8x C    16.3827  -16.8700
            15  C1b C    18.8076  -12.6700
            16  C1b C    20.0367  -11.9602
            17  N1c N    20.0365  -10.5701
            18  C1a C    18.8116   -9.8631
            19  C1a C    21.2365   -9.8770
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
///
ENTRY       D02603                      Drug
NAME        Diethazine hydrochloride
FORMULA     C18H22N2S. HCl
EXACT_MASS  334.127
MOL_WEIGHT  334.9066
REMARK      Chemical structure group: DG01921
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 341-70-8
            PubChem: 17396773
            LigandBox: D02603
ATOM        22
            1   C8y C    22.4700  -19.4600
            2   C8y C    22.4700  -20.8600
            3   C8x C    23.6824  -21.5600
            4   C8x C    24.8949  -20.8600
            5   C8x C    24.8949  -19.4600
            6   C8x C    23.6824  -18.7600
            7   N1y N    21.2576  -18.7600
            8   C8y C    20.0451  -19.4600
            9   C8y C    20.0451  -20.8600
            10  S2x S    21.2576  -21.5600
            11  C8x C    18.8327  -18.7600
            12  C8x C    17.6203  -19.4600
            13  C8x C    17.6203  -20.8600
            14  C8x C    18.8327  -21.5600
            15  C1b C    21.2576  -17.3602
            16  C1b C    22.4868  -16.6503
            17  N1c N    22.4868  -15.2503
            18  C1b C    23.6824  -14.5600
            19  C1b C    21.2661  -14.5454
            20  C1a C    24.8779  -15.2504
            21  C1a C    20.0579  -15.2429
            22  X   Cl   29.9600  -18.9700
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   18  20 1
            23   19  21 1
///
ENTRY       D02604                      Drug
NAME        Acepromazine maleate (USP)
FORMULA     C19H22N2OS. C4H4O4
EXACT_MASS  442.1562
MOL_WEIGHT  442.5279
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA04
            Chemical structure group: DG00870
EFFICACY    Sedative (veterinary)
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD1 [HSA:1812] [KO:K04144]
INTERACTION  
DBLINKS     CAS: 3598-37-6
            PubChem: 17396774
            LigandBox: D02604
            NIKKAJI: J220.170D
ATOM        31
            1   C8y C    14.0700  -17.6400
            2   C8y C    14.0700  -19.0400
            3   C8x C    15.2824  -19.7400
            4   C8x C    16.4949  -19.0400
            5   C8y C    16.4949  -17.6400
            6   C8x C    15.2824  -16.9400
            7   N1y N    12.8576  -16.9400
            8   C8y C    11.6451  -17.6400
            9   C8y C    11.6451  -19.0400
            10  S2x S    12.8576  -19.7400
            11  C8x C    10.4327  -16.9400
            12  C8x C     9.2203  -17.6400
            13  C8x C     9.2203  -19.0400
            14  C8x C    10.4327  -19.7400
            15  C1b C    12.8576  -15.5402
            16  C1b C    14.0868  -14.8303
            17  C1b C    14.0868  -13.4303
            18  N1c N    15.2824  -12.7400
            19  C1a C    16.4779  -13.4304
            20  C1a C    15.2825  -11.3402
            21  C5a C    17.7260  -16.9290
            22  C1a C    18.9312  -17.6247
            23  O5a O    17.7257  -15.5401
            24  C2b C    25.4100  -16.5200
            25  C2b C    27.2300  -16.5200
            26  C6a C    24.7100  -17.7324
            27  C6a C    27.9300  -17.7324
            28  O6a O    23.3102  -17.7324
            29  O6a O    25.4004  -18.9279
            30  O6a O    29.3298  -17.7324
            31  O6a O    27.2396  -18.9279
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23    5  21 1
            24   21  22 1
            25   21  23 2
            26   24  25 2
            27   24  26 1
            28   25  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 2
            32   27  31 1
///
ENTRY       D02605                      Drug
NAME        Methoxypromazine maleate
FORMULA     C18H22N2OS. C4H4O4
EXACT_MASS  430.1562
MOL_WEIGHT  430.5172
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 3403-42-7
            PubChem: 17396775
            LigandBox: D02605
            NIKKAJI: J220.159C
ATOM        30
            1   C8x C    22.5471  -19.2822
            2   C8x C    22.5471  -20.6738
            3   C8x C    23.7522  -21.3696
            4   C8y C    24.9574  -20.6738
            5   C8y C    24.9574  -19.2822
            6   C8x C    23.7522  -18.5864
            7   S2x S    26.1626  -21.3696
            8   C8y C    27.3677  -20.6738
            9   C8y C    27.3677  -19.2822
            10  N1y N    26.1626  -18.5864
            11  C8x C    28.5730  -21.3696
            12  C8x C    29.7781  -20.6738
            13  C8y C    29.7781  -19.2822
            14  C8x C    28.5730  -18.5864
            15  C1b C    26.1626  -17.1948
            16  C1b C    27.3698  -16.4978
            17  C1a C    29.7393  -15.1019
            18  O2a O    30.9873  -18.5841
            19  C1a C    32.1776  -19.2715
            20  C1b C    28.5920  -17.2032
            21  N1c N    29.7731  -16.5211
            22  C1a C    30.9677  -17.2108
            23  C2b C    37.7852  -17.3339
            24  C2b C    39.5247  -17.3339
            25  C6a C    37.0894  -18.5391
            26  C6a C    40.2205  -18.5391
            27  O6a O    41.6121  -18.5391
            28  O6a O    35.6978  -18.5391
            29  O6a O    37.7757  -19.7274
            30  O6a O    39.5343  -19.7274
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   13  18 1
            20   18  19 1
            21   16  20 1
            22   20  21 1
            23   21  22 1
            24   21  17 1
            25   23  24 2
            26   23  25 1
            27   24  26 1
            28   26  27 2
            29   25  28 1
            30   25  29 2
            31   26  30 1
///
ENTRY       D02606                      Drug
NAME        Pipamazine (INN)
FORMULA     C21H24ClN3OS
EXACT_MASS  401.1329
MOL_WEIGHT  401.9528
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
EFFICACY    Anti-emetic
INTERACTION  
DBLINKS     CAS: 84-04-8
            PubChem: 17396776
            LigandBox: D02606
            NIKKAJI: J4.890I
ATOM        27
            1   C8y C    29.0942  -21.7572
            2   C8y C    29.0942  -20.3427
            3   S2x S    30.2965  -22.4644
            4   C8y C    31.4988  -21.7572
            5   C8y C    31.4988  -20.3427
            6   N4y N    30.2965  -19.7062
            7   C8x C    32.7010  -22.4644
            8   C8x C    33.9033  -21.7572
            9   C8y C    33.9033  -20.3427
            10  C8x C    32.7010  -19.7062
            11  C1b C    30.2965  -18.2918
            12  C1b C    31.4988  -17.5846
            13  X   Cl   35.1763  -19.6355
            14  C1b C    32.7087  -18.2765
            15  N1y N    33.9070  -17.5779
            16  C1x C    35.0985  -18.2593
            17  C1x C    36.3081  -17.5544
            18  C1y C    36.3023  -16.1544
            19  C1x C    35.1108  -15.4730
            20  C1x C    33.9012  -16.1779
            21  C5a C    37.5253  -15.4412
            22  N1a N    38.7490  -16.1404
            23  O5a O    37.5192  -14.0700
            24  C8x C    27.8818  -19.6427
            25  C8x C    26.6693  -20.3427
            26  C8x C    26.6693  -21.7572
            27  C8x C    27.8818  -22.4572
BOND        30
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14    9  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26    2  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30    1  27 2
///
ENTRY       D02607                      Drug
NAME        Mepazine acetate
FORMULA     C19H22N2S. C2H4O2
EXACT_MASS  370.1715
MOL_WEIGHT  370.5083
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 24360-97-2
            PubChem: 17396777
            LigandBox: D02607
            NIKKAJI: J290.400D
ATOM        26
            1   C8x C    14.3550  -17.5765
            2   C8x C    14.3550  -18.9770
            3   C8x C    15.5678  -19.6773
            4   C8y C    16.7807  -18.9770
            5   C8y C    16.7807  -17.5765
            6   C8x C    15.5678  -16.8763
            7   S2x S    17.9936  -19.6773
            8   C8y C    19.2064  -18.9770
            9   C8y C    19.2064  -17.5765
            10  N1y N    17.9936  -16.8763
            11  C8x C    20.4194  -19.6773
            12  C8x C    21.6322  -18.9770
            13  C8x C    21.6322  -17.5765
            14  C8x C    20.4194  -16.8763
            15  C1b C    17.9936  -15.4758
            16  C1y C    19.2085  -14.7743
            17  C1x C    20.4055  -15.4656
            18  N1y N    21.6184  -14.7654
            19  C1x C    21.6185  -13.3649
            20  C1x C    20.4216  -12.6738
            21  C1x C    19.2086  -13.3738
            22  C1a C    22.8499  -15.4767
            23  C6a C    28.7701  -17.9901
            24  O6a O    29.9825  -18.6901
            25  C1a C    27.5577  -18.6901
            26  O6a O    28.7701  -16.5901
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   18  22 1
            26   23  24 1
            27   23  25 1
            28   23  26 2
///
ENTRY       D02608                      Drug
NAME        Perazine fendizoate (JAN)
FORMULA     (C20H14O4)2. C20H25N3S
EXACT_MASS  975.3553
MOL_WEIGHT  976.1431
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB10
            Chemical structure group: DG00881
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     PubChem: 17396778
            LigandBox: D02608
ATOM        72
            1   C8x C    19.2577  -19.4055
            2   C8x C    19.2577  -20.8067
            3   C8x C    20.4711  -21.5073
            4   C8y C    21.6846  -20.8067
            5   C8y C    21.6846  -19.4055
            6   C8x C    20.4711  -18.7050
            7   S2x S    22.8981  -21.5073
            8   C8y C    24.1115  -20.8067
            9   C8y C    24.1115  -19.4055
            10  N1y N    22.8981  -18.7050
            11  C8x C    25.3250  -21.5073
            12  C8x C    26.5384  -20.8067
            13  C8x C    26.5384  -19.4055
            14  C8x C    25.3250  -18.7050
            15  C1b C    22.8981  -17.3038
            16  C1b C    24.1136  -16.6020
            17  C1b C    25.2956  -17.2846
            18  N1y N    26.4865  -16.5970
            19  C1x C    27.6759  -17.2839
            20  C1x C    28.8884  -16.5841
            21  N1y N    28.8886  -15.1841
            22  C1x C    27.6991  -14.4971
            23  C1x C    26.4866  -15.1970
            24  C1a C    30.1144  -14.4763
            25  C8x C    32.4287  -19.3355
            26  C8x C    32.4287  -20.7367
            27  C8x C    33.6422  -21.4373
            28  C8x C    34.8557  -20.7367
            29  C8y C    34.8557  -19.3355
            30  C8y C    33.6422  -18.6350
            31  C6a C    33.6422  -17.2340
            32  O6a O    32.4119  -16.5235
            33  O6a O    34.8388  -16.5430
            34  C5a C    36.0878  -18.6239
            35  C8y C    37.2940  -19.3202
            36  O5a O    36.0875  -17.2339
            37  C8x C    37.2944  -20.7363
            38  C8x C    38.5081  -21.4366
            39  C8y C    39.7214  -20.7356
            40  C8y C    39.7209  -19.3194
            41  C8x C    38.5073  -18.6192
            42  C8y C    40.9227  -18.6252
            43  C8x C    42.1277  -19.3207
            44  C8x C    43.3411  -18.6200
            45  C8x C    43.3409  -17.2189
            46  C8x C    42.1358  -16.5233
            47  C8x C    40.9225  -17.2241
            48  O1a O    40.9306  -21.4333
            49  C8x C    32.4287  -19.3355
            50  C8x C    32.4287  -20.7367
            51  C8x C    33.6422  -21.4373
            52  C8x C    34.8557  -20.7367
            53  C8y C    34.8557  -19.3355
            54  C8y C    33.6422  -18.6350
            55  C6a C    33.6422  -17.2340
            56  O6a O    32.4119  -16.5235
            57  O6a O    34.8388  -16.5430
            58  C5a C    36.0878  -18.6239
            59  C8y C    37.2940  -19.3202
            60  C8x C    37.2944  -20.7363
            61  C8x C    38.5081  -21.4366
            62  C8y C    39.7214  -20.7356
            63  C8y C    39.7209  -19.3194
            64  C8x C    38.5073  -18.6192
            65  C8y C    40.9227  -18.6252
            66  C8x C    42.1277  -19.3207
            67  C8x C    43.3411  -18.6200
            68  C8x C    43.3409  -17.2189
            69  C8x C    42.1358  -16.5233
            70  C8x C    40.9225  -17.2241
            71  O1a O    40.9306  -21.4333
            72  O5a O    36.0875  -17.2339
BOND        79
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   29  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   35  41 1
            46   40  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   42  47 1
            53   39  48 1
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   53  54 1
            59   49  54 2
            60   54  55 1
            61   55  56 1
            62   55  57 2
            63   53  58 1
            64   58  59 1
            65   58  72 2
            66   59  60 2
            67   60  61 1
            68   61  62 2
            69   62  63 1
            70   63  64 2
            71   59  64 1
            72   63  65 1
            73   65  66 2
            74   66  67 1
            75   67  68 2
            76   68  69 1
            77   69  70 2
            78   65  70 1
            79   62  71 1
BRACKET     1    31.2200  -21.9800   31.2200  -15.6100
            1    43.7500  -15.6100   43.7500  -21.9800
            1  2
  ORIGINAL  1   25  26  27  28  29  30  31  32  33  34  35  37  38  39  40  41
            1   42  43  44  45  46  47  48  36
  REPEAT    1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  68  69  70  71  72
///
ENTRY       D02609                      Drug
NAME        Prochlorperazine edisylate (USP);
            Compazine syrup (TN)
FORMULA     C20H24ClN3S. C2H6O6S2
EXACT_MASS  563.0985
MOL_WEIGHT  564.1381
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB04
            Chemical structure group: DG00876
            Product (DG00876): D00493<US> D00479<JP/US> D02022<JP> D02609<US>
EFFICACY    Anti-emetic, Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1257-78-9
            PubChem: 17396779
            LigandBox: D02609
            NIKKAJI: J349.704F
ATOM        35
            1   C8x C    24.0100  -14.8400
            2   C8x C    24.0100  -16.2400
            3   C8x C    25.2000  -16.9400
            4   C8y C    26.4600  -16.2400
            5   C8y C    26.4600  -14.8400
            6   C8x C    25.2000  -14.1400
            7   S2x S    27.6500  -16.9400
            8   C8y C    28.8400  -16.2400
            9   C8y C    28.8400  -14.8400
            10  N4y N    27.6500  -14.1400
            11  C8x C    30.1000  -16.9400
            12  C8x C    31.2900  -16.2400
            13  C8y C    31.2900  -14.8400
            14  C8x C    30.1000  -14.1400
            15  C1b C    27.6500  -12.7400
            16  X   Cl   32.4800  -14.1400
            17  C1b C    28.8400  -12.0400
            18  C1b C    30.0300  -12.7400
            19  N1y N    31.2200  -12.0400
            20  C1x C    32.4100  -12.7400
            21  C1x C    33.6700  -12.0400
            22  N1y N    33.6700  -10.6400
            23  C1x C    32.4800   -9.9400
            24  C1x C    31.2200  -10.6400
            25  C1a C    34.8600   -9.9400
            26  S4a S    37.9624  -13.5100
            27  C1b C    39.1749  -14.2100
            28  C1b C    40.3873  -13.5100
            29  S4a S    41.5997  -14.2100
            30  O1d O    36.7500  -12.8100
            31  O1d O    38.6566  -12.3073
            32  O1d O    37.2570  -14.7321
            33  O1d O    42.8122  -14.9100
            34  O1d O    42.2947  -13.0061
            35  O1d O    40.8950  -15.4310
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   13  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   26  30 1
            33   26  31 2
            34   26  32 2
            35   29  33 1
            36   29  34 2
            37   29  35 2
///
ENTRY       D02610                      Drug
NAME        Thiethylperazine malate (JAN);
            Torecan (TN)
FORMULA     C22H29N3S2. (C4H6O5)2
EXACT_MASS  667.2233
MOL_WEIGHT  667.7906
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: R06AD03
            Chemical structure group: DG01102
EFFICACY    Anti-emetic, Antipsychotic, Antivertigo, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 52239-63-1
            PubChem: 17396780
            LigandBox: D02610
            NIKKAJI: J244.403H
ATOM        45
            1   O6a O    35.4200  -19.1100
            2   C6a C    36.6324  -19.8100
            3   C1c C    37.8449  -19.1100
            4   C1b C    39.0573  -19.8100
            5   C6a C    40.2697  -19.1100
            6   O6a O    41.4822  -19.8100
            7   O6a O    36.6324  -21.2098
            8   O6a O    40.2697  -17.7101
            9   O1a O    37.8449  -17.7102
            10  C8y C    23.2400  -19.9500
            11  N1y N    24.4300  -19.1800
            12  C8y C    23.2400  -21.2800
            13  C8x C    21.9800  -19.1800
            14  C8y C    25.6200  -19.9500
            15  S2x S    24.4300  -22.0500
            16  C8x C    21.9800  -22.0500
            17  C8x C    20.7900  -19.9500
            18  C8y C    25.6200  -21.2800
            19  C8x C    26.8800  -19.1800
            20  C8x C    20.7900  -21.2800
            21  C8x C    26.8800  -22.0500
            22  C8y C    28.0700  -19.9500
            23  C8x C    28.0700  -21.2800
            24  S2a S    29.2600  -19.2500
            25  C1b C    30.5200  -19.9500
            26  C1a C    31.7100  -19.2500
            27  C1b C    24.4300  -17.7800
            28  C1b C    25.6900  -17.0800
            29  C1b C    26.8800  -17.7800
            30  N1y N    28.0700  -17.0800
            31  C1x C    29.2600  -17.7100
            32  C1x C    30.4500  -17.0100
            33  N1y N    30.4500  -15.6100
            34  C1x C    29.2600  -14.9800
            35  C1x C    28.0700  -15.6800
            36  C1a C    31.7100  -14.9100
            37  O6a O    35.4200  -19.1100
            38  C6a C    36.6324  -19.8100
            39  C1c C    37.8449  -19.1100
            40  C1b C    39.0573  -19.8100
            41  C6a C    40.2697  -19.1100
            42  O6a O    41.4822  -19.8100
            43  O6a O    40.2697  -17.7101
            44  O1a O    37.8449  -17.7102
            45  O6a O    36.6324  -21.2098
BOND        46
            1    10  11 1
            2    10  12 2
            3    10  13 1
            4    11  14 1
            5    12  15 1
            6    12  16 1
            7    13  17 2
            8    14  18 2
            9    14  19 1
            10   16  20 2
            11   18  21 1
            12   19  22 2
            13   21  23 2
            14   15  18 1
            15   17  20 1
            16   22  23 1
            17   22  24 1
            18   24  25 1
            19   25  26 1
            20   11  27 1
            21   27  28 1
            22   28  29 1
            23   29  30 1
            24   30  31 1
            25   31  32 1
            26   32  33 1
            27   33  34 1
            28   34  35 1
            29   30  35 1
            30   33  36 1
            31    1   2 1
            32    2   3 1
            33    3   4 1
            34    4   5 1
            35    5   6 1
            36    2   7 2
            37    5   8 2
            38    3   9 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   38  45 2
            45   41  43 2
            46   39  44 1
BRACKET     1    33.9500  -22.1900   33.9500  -16.1700
            1    42.9100  -16.1700   42.9100  -22.1900
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   9   7
  REPEAT    1   37  38  39  40  41  42  43  44  45
///
ENTRY       D02611                      Drug
NAME        Phenoperidine (INN)
FORMULA     C23H29NO3
EXACT_MASS  367.2147
MOL_WEIGHT  367.4813
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N01AH04
EFFICACY    Anesthetic, Analgesic (narcotic)
COMMENT     Phenylpiperidine derivative
INTERACTION  
DBLINKS     CAS: 562-26-5
            PubChem: 17396781
            LigandBox: D02611
            NIKKAJI: J6.500E
ATOM        27
            1   C8x C    20.7900  -13.3700
            2   C8y C    20.7900  -14.7700
            3   C8x C    22.0024  -15.4700
            4   C8x C    23.2149  -14.7700
            5   C8x C    23.2149  -13.3700
            6   C8x C    22.0024  -12.6700
            7   C1z C    19.5776  -15.4700
            8   C1x C    18.3821  -14.7796
            9   C1x C    17.1696  -15.4795
            10  N1y N    17.1694  -16.8795
            11  C1x C    18.3649  -17.5699
            12  C1x C    19.5774  -16.8700
            13  C1b C    15.9376  -17.5700
            14  C1b C    14.7251  -16.8700
            15  C1c C    13.5127  -17.5700
            16  C8y C    12.3003  -16.8700
            17  C8x C    12.3003  -15.4701
            18  C8x C    11.0878  -14.7701
            19  C8x C     9.8754  -15.4701
            20  C8x C     9.8754  -16.8700
            21  C8x C    11.0878  -17.5700
            22  O1a O    13.5127  -18.9700
            23  C7a C    20.2776  -16.6824
            24  O7a O    21.6998  -16.6828
            25  O6a O    19.5929  -17.8683
            26  C1b C    22.3897  -17.8783
            27  C1a C    23.7997  -17.8788
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   15  22 1
            25    7  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
///
ENTRY       D02612                      Drug
NAME        Thiothixene hydrochloride (USP);
            Thiothixene dihydrochloride dihydrate;
            Tiotixene dihydrochloride;
            Thiothixene hydrochloride (TN)
FORMULA     C23H29N3O2S2. 2HCl. 2H2O
EXACT_MASS  551.1446
MOL_WEIGHT  552.5777
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
REMARK      ATC code: N05AF04
            Chemical structure group: DG00895
            Product (DG00895): D00374<US>
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 22189-31-7
            PubChem: 17396782
            LigandBox: D02612
ATOM        34
            1   C8x C    12.6879  -20.4060
            2   C8x C    12.6879  -21.8087
            3   C8x C    13.9027  -22.5100
            4   C8y C    15.1175  -21.8087
            5   C8y C    15.1175  -20.4060
            6   C8x C    13.9027  -19.7046
            7   S2x S    16.3322  -22.5100
            8   C8y C    17.5470  -21.8087
            9   C8y C    17.5470  -20.4060
            10  C8y C    16.3322  -19.7046
            11  C8x C    18.7618  -22.5100
            12  C8x C    19.9765  -21.8087
            13  C8y C    19.9765  -20.4060
            14  C8x C    18.7618  -19.7046
            15  C2b C    16.3322  -18.3019
            16  C1b C    17.5491  -17.5994
            17  C1b C    17.5491  -16.1967
            18  N1y N    18.7469  -15.5050
            19  C1x C    19.9374  -16.1924
            20  C1x C    21.1522  -15.4910
            21  N1y N    21.1522  -14.0883
            22  C1x C    19.9616  -13.4009
            23  C1x C    18.7469  -14.1023
            24  C1a C    22.3809  -13.3787
            25  S4a S    21.1954  -19.7023
            26  N1c N    22.3952  -20.3952
            27  C1a C    23.5837  -19.7089
            28  C1a C    22.3953  -21.8084
            29  O3c O    22.1872  -18.7104
            30  O3c O    20.2035  -18.7104
            31  X   Cl   28.3993  -17.9546
            32  O0  O    28.9100  -20.6500
            33  X   Cl   28.3993  -17.9546
            34  O0  O    28.9100  -20.6500
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1
            32   25  29 2
            33   25  30 2
BRACKET     1    26.7400  -18.7600   26.7400  -16.9400
            1    29.3300  -16.9400   29.3300  -18.7600
            1  2
  ORIGINAL  1   31
  REPEAT    1   33
            2    26.6700  -21.4900   26.6700  -19.8100
            2    29.6800  -19.8100   29.6800  -21.4900
            2  2
  ORIGINAL  2   32
  REPEAT    2   34
///
ENTRY       D02613                      Drug
NAME        Clopenthixol (USAN)
FORMULA     C22H25ClN2OS
EXACT_MASS  400.1376
MOL_WEIGHT  400.9647
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
REMARK      ATC code: N05AF02
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 982-24-1
            PubChem: 17396783
            ChEBI: 59115
            LigandBox: D02613
            NIKKAJI: J9.475G
ATOM        27
            1   C8x C    11.0067  -21.8635
            2   C8x C    11.0067  -23.2652
            3   C8x C    12.2683  -23.9661
            4   C8x C    12.2683  -21.1627
            5   C8y C    13.3896  -21.8635
            6   C8y C    13.3896  -23.2652
            7   S2x S    14.6510  -23.9661
            8   C8y C    14.6510  -21.1627
            9   C8y C    15.8425  -21.8635
            10  C8y C    15.8425  -23.2652
            11  C8x C    17.0338  -23.9661
            12  C8x C    18.2953  -23.2652
            13  C8y C    18.2953  -21.8635
            14  C8x C    17.0338  -21.1627
            15  C2b C    14.6510  -19.7611
            16  C1b C    15.8654  -19.0609
            17  C1b C    15.8654  -17.6593
            18  N1y N    17.0622  -16.9681
            19  C1x C    18.2503  -17.6540
            20  C1x C    19.4642  -16.9532
            21  N1y N    19.4641  -15.5515
            22  C1x C    18.2760  -14.8656
            23  C1x C    17.0622  -15.5664
            24  C1b C    20.7006  -14.8553
            25  C1b C    21.9144  -15.5561
            26  O1a O    23.1283  -14.8553
            27  X   Cl   19.5034  -21.1527
BOND        30
            1     8   5 1
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    5   4 1
            12    8  15 2
            13    4   1 2
            14    5   6 2
            15    6   7 1
            16    7  10 1
            17    9   8 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
///
ENTRY       D02614                      Drug
NAME        Denopamine (JAN/INN);
            Kalgut (TN)
FORMULA     C18H23NO4
EXACT_MASS  317.1627
MOL_WEIGHT  317.3795
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Therapeutic category: 2119
            Product: D02614<JP>
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Dopamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 71771-90-9
            PubChem: 17396784
            LigandBox: D02614
            NIKKAJI: J23.679I
ATOM        23
            1   C1a C     8.6800  -17.7800
            2   C1a C     8.6800  -19.1800
            3   O2a O     9.8924  -19.8800
            4   C8y C    11.1049  -19.1800
            5   C8y C    11.1049  -17.7800
            6   O2a O     9.8924  -17.0800
            7   C8x C    12.3173  -19.8800
            8   C8x C    13.5297  -19.1800
            9   C8y C    13.5297  -17.7800
            10  C8x C    12.3173  -17.0800
            11  C1b C    14.7273  -17.0885
            12  C1b C    15.9156  -17.7745
            13  N1b N    17.1064  -17.0869
            14  C1b C    18.2960  -17.7737
            15  C1c C    19.4861  -17.0865
            16  C8y C    20.6762  -17.7735
            17  O1a O    19.4862  -15.6802
            18  C8x C    20.6763  -19.1798
            19  C8x C    21.8888  -19.8796
            20  C8y C    23.1012  -19.1795
            21  C8x C    23.1010  -17.7733
            22  C8x C    21.8885  -17.0734
            23  O1a O    24.3130  -19.8791
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1 #Down
            18   16  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   16  22 1
            24   20  23 1
///
ENTRY       D02615            Mixture   Drug
NAME        Chlorpromazine hydrochloride, promethazine hydrochloride and phenobarbital;
            Vegetamin (TN)
COMPONENT   Chlorpromazine hydrochloride [DR:D00789], Promethazine hydrochloride [DR:D00480], Phenobarbital [DR:D00506]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: N05CB02
EFFICACY    Antipsychotic, Sedative-hypnotic
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 17396785
///
ENTRY       D02616                      Drug
NAME        Pagoclone (USAN/INN);
            Bextra (TN)
FORMULA     C23H22ClN3O2
EXACT_MASS  407.1401
MOL_WEIGHT  407.8927
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
EFFICACY    Antianxiety
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 133737-32-3
            PubChem: 17396786
            LigandBox: D02616
ATOM        29
            1   C8x C     7.9100  -17.0800
            2   C8x C     7.9100  -18.4800
            3   C8x C     9.1700  -19.1800
            4   C8y C    10.3600  -18.4800
            5   C8y C    10.3600  -17.0800
            6   C8x C     9.1700  -16.3800
            7   C1y C    11.6900  -18.9000
            8   N1y N    12.5300  -17.7800
            9   C5x C    11.6900  -16.5900
            10  O5x O    12.1100  -15.2600
            11  C8y C    13.8600  -17.7800
            12  C8x C    14.5600  -18.9700
            13  C8x C    15.9600  -18.9700
            14  C8y C    16.7300  -17.7800
            15  C8y C    15.9600  -16.5200
            16  N5x N    14.5600  -16.5200
            17  C8x C    18.1300  -17.7800
            18  C8x C    18.8300  -16.5200
            19  C8y C    18.1300  -15.3300
            20  N5x N    16.7300  -15.3300
            21  X   Cl   18.8300  -14.0700
            22  C1b C    11.6900  -20.3000
            23  C5a C    12.9053  -20.9951
            24  O5a O    14.0937  -20.3023
            25  C1b C    12.9111  -22.3997
            26  C1b C    14.1029  -23.0815
            27  C1c C    14.0390  -24.4995
            28  C1a C    12.8207  -25.1318
            29  C1a C    15.2408  -25.2677
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   19  21 1
            25    7  22 1
            26   22  23 1
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
///
ENTRY       D02617                      Drug
NAME        Ocinaplon (USAN/INN)
FORMULA     C17H11N5O
EXACT_MASS  301.0964
MOL_WEIGHT  301.3021
EFFICACY    Antianxiety
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 96604-21-6
            PubChem: 17396787
            LigandBox: D02617
ATOM        23
            1   C8x C    20.2300  -24.2200
            2   C8x C    20.2300  -25.6200
            3   N5x N    21.4424  -26.3200
            4   C8y C    22.6549  -25.6200
            5   N4y N    22.6549  -24.2200
            6   C8y C    21.4424  -23.5200
            7   C8y C    23.9864  -26.0526
            8   C8x C    24.8093  -24.9200
            9   N5x N    23.9864  -23.7874
            10  C8y C    21.4424  -22.1202
            11  C8x C    22.6380  -21.4297
            12  C8x C    22.6378  -20.0297
            13  N5x N    21.4253  -19.3299
            14  C8x C    20.2298  -20.0203
            15  C8x C    20.2299  -21.4203
            16  C5a C    24.4175  -27.3794
            17  C8y C    25.8175  -27.3794
            18  O5a O    23.6035  -28.5000
            19  N5x N    26.5166  -28.5901
            20  C8x C    27.9166  -28.5901
            21  C8x C    28.6166  -27.3776
            22  C8x C    27.9175  -26.1669
            23  C8x C    26.5175  -26.1669
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    7  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   17  23 1
///
ENTRY       D02618                      Drug
NAME        Butobarbital (BAN);
            Butethal;
            Neonal (TN)
FORMULA     C10H16N2O3
EXACT_MASS  212.1161
MOL_WEIGHT  212.2456
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA03
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 77-28-1
            PubChem: 17396788
            LigandBox: D02618
            NIKKAJI: J4.556J
ATOM        15
            1   C1z C    21.8984  -16.3567
            2   C5x C    20.7027  -15.6742
            3   C5x C    21.8984  -17.7740
            4   C1b C    23.2866  -16.3508
            5   C1b C    21.8867  -14.9510
            6   N1x N    19.4777  -16.3567
            7   O5x O    20.7027  -14.2802
            8   N1x N    20.7027  -18.4740
            9   O5x O    23.1116  -18.4740
            10  C1b C    23.9807  -15.1376
            11  C1a C    23.0942  -14.2335
            12  C5x C    19.4777  -17.7740
            13  C1b C    25.3747  -15.1376
            14  O5x O    18.2586  -18.4740
            15  C1a C    26.0746  -13.9302
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 1
            15    8  12 1
///
ENTRY       D02619                      Drug
NAME        Carbromal (INN);
            Adalin (TN)
FORMULA     C7H13BrN2O2
EXACT_MASS  236.016
MOL_WEIGHT  237.0943
REMARK      ATC code: N05CM04
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 77-65-6
            PubChem: 17396789
            LigandBox: D02619
            NIKKAJI: J4.210B
ATOM        12
            1   C1d C    25.7202  -16.3111
            2   C5a C    26.9380  -15.6080
            3   N1b N    28.1559  -16.3111
            4   C5a C    29.3738  -15.6080
            5   N1a N    30.5917  -16.3111
            6   O5a O    29.4018  -14.2017
            7   O5a O    26.9407  -14.2017
            8   C1b C    24.4848  -15.5976
            9   C1a C    23.2784  -16.2939
            10  C1b C    25.7200  -17.7097
            11  C1a C    24.4851  -18.4228
            12  X   Br   25.7202  -14.9111
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     2   7 2
            7     1   8 1
            8     8   9 1
            9     1  10 1
            10   10  11 1
            11    1  12 1
///
ENTRY       D02620                      Drug
NAME        Azaperone (USP/INN);
            Stresnil (TN)
FORMULA     C19H22FN3O
EXACT_MASS  327.1747
MOL_WEIGHT  327.3959
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
INTERACTION  
DBLINKS     CAS: 1649-18-9
            PubChem: 17396790
            ChEBI: 88301
            LigandBox: D02620
            NIKKAJI: J7.544B
ATOM        24
            1   C8x C    10.7100  -16.5900
            2   C8y C    10.7100  -17.9900
            3   C8x C    11.9224  -18.6900
            4   C8x C    13.1349  -17.9900
            5   C8y C    13.1349  -16.5900
            6   C8x C    11.9224  -15.8900
            7   C5a C    14.3724  -15.8900
            8   C1b C    15.5849  -16.5900
            9   C1b C    16.7973  -15.8900
            10  C1b C    18.0097  -16.5900
            11  N1y N    19.2222  -15.8900
            12  C1x C    20.4553  -16.6022
            13  C1x C    21.6679  -15.9024
            14  N1y N    21.6681  -14.5024
            15  C1x C    20.4350  -13.7902
            16  C1x C    19.2224  -14.4900
            17  C8y C    22.9099  -13.7856
            18  C8x C    24.1091  -14.4783
            19  C8x C    25.3217  -13.7785
            20  C8x C    25.3220  -12.3785
            21  C8x C    24.1227  -11.6858
            22  N5x N    22.9102  -12.3856
            23  O5a O    14.3786  -14.4903
            24  X   F     9.4976  -18.6900
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25    7  23 2
            26    2  24 1
///
ENTRY       D02621                      Drug
NAME        Fluanisone (INN)
FORMULA     C21H25FN2O2
EXACT_MASS  356.19
MOL_WEIGHT  356.4338
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD09
EFFICACY    Antipsychotic, Sedative
COMMENT     Butyrophenone derivative
INTERACTION  
DBLINKS     CAS: 1480-19-9
            PubChem: 17396791
            ChEBI: 177744
            LigandBox: D02621
            NIKKAJI: J7.500K
ATOM        26
            1   C8x C    13.1600  -16.1700
            2   C8y C    13.1600  -17.5700
            3   C8x C    14.3724  -18.2700
            4   C8x C    15.5849  -17.5700
            5   C8y C    15.5849  -16.1700
            6   C8x C    14.3724  -15.4700
            7   X   F    11.9476  -18.2700
            8   C5a C    16.8224  -15.4700
            9   C1b C    18.0349  -16.1700
            10  C1b C    19.2473  -15.4700
            11  C1b C    20.4597  -16.1700
            12  N1y N    21.6722  -15.4700
            13  C1x C    22.9053  -16.1822
            14  C1x C    24.1179  -15.4824
            15  N1y N    24.1181  -14.0824
            16  C1x C    22.8850  -13.3702
            17  C1x C    21.6724  -14.0700
            18  C8y C    25.3599  -13.3656
            19  C8x C    26.5591  -14.0583
            20  C8x C    27.7717  -13.3585
            21  C8x C    27.7720  -11.9585
            22  C8x C    26.5727  -11.2658
            23  C8y C    25.3602  -11.9656
            24  O2a O    24.1348  -11.2577
            25  C1a C    22.9284  -11.9538
            26  O5a O    16.8286  -14.0703
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   23  24 1
            27   24  25 1
            28    8  26 2
///
ENTRY       D02622                      Drug
NAME        Pipamperone (USAN/INN);
            Floropipamide
FORMULA     C21H30FN3O2
EXACT_MASS  375.2322
MOL_WEIGHT  375.4802
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD05
            Chemical structure group: DG00889
            Product (DG00889): D01482<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1893-33-0
            PubChem: 17396792
            ChEBI: 78549
            LigandBox: D02622
            NIKKAJI: J7.805K
ATOM        27
            1   C1z C    26.3900  -16.0300
            2   C1x C    25.2000  -15.3300
            3   C1x C    23.9400  -16.0300
            4   N1y N    23.9400  -17.4300
            5   C1x C    25.2000  -18.1300
            6   C1x C    26.3900  -17.4300
            7   C1b C    22.7500  -18.1300
            8   C1b C    21.5600  -17.4300
            9   C1b C    20.3000  -18.1300
            10  C5a C    19.1100  -17.4300
            11  C8y C    17.9200  -18.1300
            12  O5a O    19.1100  -16.0300
            13  C8x C    16.7300  -17.4300
            14  C8x C    15.4700  -18.1300
            15  C8y C    15.4700  -19.5300
            16  C8x C    16.7300  -20.2300
            17  C8x C    17.9200  -19.5300
            18  X   F    14.2800  -20.1600
            19  N1y N    27.5800  -15.3300
            20  C1x C    28.8400  -16.0300
            21  C1x C    30.0300  -15.3300
            22  C1x C    30.0300  -13.9300
            23  C1x C    28.8400  -13.2300
            24  C1x C    27.5800  -13.9300
            25  C5a C    27.0900  -17.2200
            26  N1a N    28.4900  -17.2200
            27  O5a O    26.3900  -18.4100
BOND        29
            1     6   1 1
            2     4   7 1
            3    11  13 2
            4    13  14 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  11 1
            9    15  18 1
            10    7   8 1
            11    1  19 1
            12    8   9 1
            13    1   2 1
            14    9  10 1
            15    2   3 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   24  19 1
            22   10  11 1
            23    3   4 1
            24   10  12 2
            25    4   5 1
            26    5   6 1
            27   25  26 1
            28   25   1 1
            29   25  27 2
///
ENTRY       D02623                      Drug
NAME        Moperone (INN)
FORMULA     C22H26FNO2
EXACT_MASS  355.1948
MOL_WEIGHT  355.4457
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD04
            Chemical structure group: DG00888
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1050-79-9
            PubChem: 17396793
            LigandBox: D02623
            NIKKAJI: J7.228A
ATOM        26
            1   C1b C    19.8100  -17.5700
            2   C1b C    21.0700  -16.8700
            3   C1b C    22.2600  -17.5700
            4   N1y N    23.4500  -16.8700
            5   C1x C    23.4500  -15.4700
            6   C1x C    24.6400  -17.5700
            7   C1x C    24.6400  -14.7700
            8   C1x C    25.8300  -16.8700
            9   C1z C    25.8300  -15.4700
            10  C8y C    27.0200  -14.7700
            11  C8x C    27.0200  -13.3700
            12  C8x C    28.2100  -15.4700
            13  C8x C    28.2100  -12.6700
            14  C8x C    29.4000  -14.7700
            15  C8y C    29.4000  -13.4400
            16  C1a C    30.5900  -12.6700
            17  C5a C    18.6200  -16.8000
            18  C8y C    17.3600  -17.5700
            19  O5a O    18.6200  -15.4000
            20  C8x C    17.3600  -18.9700
            21  C8x C    16.1700  -19.6700
            22  C8y C    14.9100  -18.9700
            23  C8x C    14.9100  -17.5700
            24  C8x C    16.1700  -16.8000
            25  X   F    13.6500  -19.6700
            26  O1a O    27.0200  -16.1700
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
///
ENTRY       D02624                      Drug
NAME        Eszopiclone (JAN/USP/INN);
            Estorra (TN);
            Lunesta (TN)
FORMULA     C17H17ClN6O3
EXACT_MASS  388.1051
MOL_WEIGHT  388.8083
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1129
            ATC code: N05CF04
            Product: D02624<JP/US>
EFFICACY    Sedative-hypnotic
  DISEASE   Insomnia [DS:H01609]
COMMENT     See Zopiclone [DR:D01372]
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 138729-47-2
            PubChem: 17396794
            ChEBI: 53760
            LigandBox: D02624
ATOM        27
            1   C8x C    13.5800  -12.3200
            2   C8x C    13.5800  -13.7200
            3   N5x N    14.7700  -14.4200
            4   C8y C    16.0300  -13.7200
            5   C8y C    16.0300  -12.3200
            6   N5x N    14.7700  -11.6200
            7   C1y C    17.3600  -14.1400
            8   N1y N    18.2000  -13.0200
            9   C5x C    17.3600  -11.9000
            10  C8y C    19.5300  -13.0200
            11  N5x N    20.2300  -11.8300
            12  C8x C    21.6300  -11.8300
            13  C8y C    22.3300  -13.0200
            14  C8x C    21.6300  -14.2100
            15  C8x C    20.2300  -14.2100
            16  O5x O    17.7800  -10.5700
            17  X   Cl   23.7300  -13.0200
            18  O7a O    17.3600  -15.5400
            19  C7a C    18.5500  -16.2400
            20  N1y N    18.5500  -17.6400
            21  O6a O    19.8100  -15.5400
            22  C1x C    17.3600  -18.3400
            23  C1x C    17.3600  -19.7400
            24  N1y N    18.5500  -20.4400
            25  C1x C    19.8100  -19.7400
            26  C1x C    19.8100  -18.3400
            27  C1a C    18.5500  -21.8400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 2
            19   13  17 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23    7  18 1 #Up
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   24  27 1
///
ENTRY       D02625                      Drug
NAME        Trifluperidol (USAN/INN);
            Triperidol (TN)
FORMULA     C22H23F4NO2
EXACT_MASS  409.1665
MOL_WEIGHT  409.4171
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD02
            Chemical structure group: DG00886
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 749-13-3
            PubChem: 17396795
            LigandBox: D02625
            NIKKAJI: J6.962K
ATOM        29
            1   C8x C    10.8500  -17.1500
            2   C8y C    10.8500  -18.5500
            3   C8x C    12.0624  -19.2500
            4   C8x C    13.2749  -18.5500
            5   C8y C    13.2749  -17.1500
            6   C8x C    12.0624  -16.4500
            7   C5a C    14.5124  -16.4500
            8   C1b C    15.7249  -17.1500
            9   C1b C    16.9373  -16.4500
            10  C1b C    18.1497  -17.1500
            11  N1y N    19.3622  -16.4500
            12  C1x C    20.5953  -17.1622
            13  C1x C    21.8079  -16.4624
            14  C1z C    21.8081  -15.0624
            15  C1x C    20.5750  -14.3502
            16  C1x C    19.3624  -15.0500
            17  C8y C    23.0499  -14.3456
            18  C8x C    24.2491  -15.0383
            19  C8y C    25.4617  -14.3385
            20  C8x C    25.4620  -12.9385
            21  C8x C    24.2627  -12.2458
            22  C8x C    23.0502  -12.9456
            23  C1d C    26.6927  -15.0495
            24  X   F    27.9051  -15.7495
            25  X   F    27.3927  -13.8371
            26  X   F    25.9927  -16.2620
            27  O1a O    23.0205  -15.7624
            28  O5a O    14.5186  -15.0503
            29  X   F     9.6376  -19.2500
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
            29   14  27 1
            30    7  28 2
            31    2  29 1
///
ENTRY       D02626                      Drug
NAME        Bromperidol decanoate (USAN)
FORMULA     C31H41BrFNO3
EXACT_MASS  573.2254
MOL_WEIGHT  574.5645
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AD06
            Chemical structure group: DG00890
            Product (DG00890): D01101<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 75067-66-2
            PubChem: 17396796
            LigandBox: D02626
            NIKKAJI: J11.644K
ATOM        37
            1   C1b C    21.9180  -16.5412
            2   C1b C    23.0946  -15.8490
            3   C1b C    24.2712  -16.5412
            4   N1y N    25.5170  -15.8490
            5   C1x C    25.5170  -14.4647
            6   C1x C    26.6937  -16.5412
            7   C1x C    26.6937  -13.7726
            8   C1x C    27.8704  -15.8490
            9   C1z C    27.8704  -14.4647
            10  C8y C    29.0469  -13.7726
            11  C8x C    29.0469  -12.3883
            12  C8x C    30.2236  -14.4647
            13  C8x C    30.2236  -11.6962
            14  C8x C    31.4002  -13.7726
            15  C8y C    31.4002  -12.3883
            16  X   Br   32.6461  -11.6962
            17  C5a C    20.6721  -15.8490
            18  C8y C    19.4955  -16.5412
            19  O5a O    20.6721  -14.3955
            20  C8x C    19.4955  -17.9254
            21  C8x C    18.2496  -18.6176
            22  C8y C    17.0729  -17.9254
            23  C8x C    17.0729  -16.5412
            24  C8x C    18.2496  -15.8490
            25  X   F    15.7579  -18.6176
            26  O7a O    29.0469  -15.1569
            27  C7a C    29.0469  -16.5412
            28  O6a O    27.8482  -17.2332
            29  C1b C    30.2457  -17.2332
            30  C1b C    31.5833  -16.5412
            31  C1a C    33.1287  -17.2332
            32  C1b C    30.2457  -17.2332
            33  C1b C    31.5833  -16.5412
            34  C1b C    30.2457  -17.2332
            35  C1b C    31.5833  -16.5412
            36  C1b C    30.2457  -17.2332
            37  C1b C    31.5833  -16.5412
BOND        39
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   30  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  31 1
BRACKET     1    29.8900  -17.9900   29.8900  -16.2400
            1    31.6400  -16.2400   31.6400  -17.9900
            1  4
  ORIGINAL  1   29  30
  REPEAT    1   32  33  34  35  36  37
///
ENTRY       D02627                      Drug
NAME        Benperidol (USAN/INN);
            Anquil (TN)
FORMULA     C22H24FN3O2
EXACT_MASS  381.1853
MOL_WEIGHT  381.4433
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD07
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2062-84-2
            PubChem: 17396797
            LigandBox: D02627
            NIKKAJI: J7.316D
ATOM        28
            1   C8x C    10.7100  -14.3500
            2   C8y C    10.7100  -15.7500
            3   C8x C    11.9224  -16.4500
            4   C8x C    13.1349  -15.7500
            5   C8y C    13.1349  -14.3500
            6   C8x C    11.9224  -13.6500
            7   X   F     9.4976  -16.4500
            8   C5a C    14.3724  -13.6500
            9   C1b C    15.5849  -14.3500
            10  C1b C    16.7973  -13.6500
            11  C1b C    18.0097  -14.3500
            12  N1y N    19.2222  -13.6500
            13  O5a O    14.3786  -12.2503
            14  C1x C    20.4553  -14.3622
            15  C1x C    21.6679  -13.6624
            16  C1y C    21.6681  -12.2624
            17  C1x C    20.4350  -11.5502
            18  C1x C    19.2224  -12.2500
            19  N4y N    22.9099  -11.5456
            20  C8y C    24.1737  -12.1086
            21  C8y C    25.0997  -11.0806
            22  N4x N    24.4082   -9.8822
            23  C8y C    23.0548  -10.1696
            24  O5x O    21.9911   -9.2115
            25  C8x C    24.6061  -13.4401
            26  C8x C    25.9755  -13.7315
            27  C8x C    26.9015  -12.7034
            28  C8x C    26.4691  -11.3719
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   19  23 1
            26   23  24 2
            27   20  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   21  28 1
///
ENTRY       D02628                      Drug
NAME        Milenperone (USAN/INN)
FORMULA     C22H23ClFN3O2
EXACT_MASS  415.1463
MOL_WEIGHT  415.8883
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
INTERACTION  
DBLINKS     CAS: 59831-64-0
            PubChem: 17396798
            LigandBox: D02628
            NIKKAJI: J18.320B
ATOM        29
            1   C8x C    23.9530  -16.3987
            2   C8y C    23.9530  -17.8005
            3   C8x C    25.1669  -18.5014
            4   C8x C    26.3810  -17.8005
            5   C8y C    26.3810  -16.3987
            6   C8x C    25.1669  -15.6978
            7   X   F    22.7390  -18.5014
            8   C5a C    27.6137  -15.6868
            9   C1y C    28.8205  -16.3834
            10  O5a O    27.6134  -14.2961
            11  C1x C    28.8209  -17.8001
            12  C1x C    30.0351  -18.5007
            13  N1y N    31.2490  -17.7994
            14  C1x C    31.2485  -16.3826
            15  C1x C    30.0343  -15.6821
            16  C1b C    32.4564  -18.5014
            17  C1b C    33.6705  -17.8005
            18  C1b C    34.8845  -18.5014
            19  N4y N    36.0985  -17.8005
            20  C8y C    37.4007  -18.2743
            21  C8y C    38.2517  -17.1833
            22  N4x N    37.4772  -16.0367
            23  C8y C    36.1473  -16.4190
            24  C8x C    37.9268  -19.5737
            25  C8x C    39.3151  -19.7678
            26  C8y C    40.1662  -18.6767
            27  C8x C    39.6401  -17.3773
            28  O5x O    35.0142  -15.5352
            29  X   Cl   41.5423  -18.8694
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   19  23 1
            26   20  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   21  27 1
            31   23  28 2
            32   26  29 1
///
ENTRY       D02629                      Drug
NAME        Fluspirilene (USAN/INN);
            Imap (TN)
FORMULA     C29H31F2N3O
EXACT_MASS  475.2435
MOL_WEIGHT  475.5727
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
REMARK      ATC code: N05AG01
EFFICACY    Antipsychotic
COMMENT     Diphenylbutylpiperidine derivative
INTERACTION  
DBLINKS     CAS: 1841-19-6
            PubChem: 17396799
            LigandBox: D02629
            NIKKAJI: J7.791G
ATOM        35
            1   C8x C     3.6400  -23.4500
            2   C8y C     3.6400  -24.8500
            3   C8x C     4.8524  -25.5500
            4   C8x C     6.0649  -24.8500
            5   C8y C     6.0649  -23.4500
            6   C8x C     4.8524  -22.7500
            7   C8x C     8.4897  -24.8500
            8   C8y C     8.4897  -23.4500
            9   C1c C     7.2773  -22.7500
            10  C8x C     9.7022  -25.5500
            11  C8y C    10.9146  -24.8500
            12  C8x C    10.9146  -23.4500
            13  C8x C     9.7022  -22.7500
            14  X   F     2.4276  -25.5500
            15  X   F    12.1311  -25.5523
            16  C1b C     7.2773  -21.3500
            17  C1b C     8.4918  -20.6488
            18  C1b C     9.6883  -21.3398
            19  N1y N    10.8751  -20.6546
            20  C1x C    12.0666  -21.3428
            21  C1x C    13.2791  -20.6429
            22  C1z C    13.2793  -19.2429
            23  C1x C    12.0878  -18.5548
            24  C1x C    10.8753  -19.2546
            25  N1y N    14.6072  -19.6866
            26  C1x C    15.4406  -18.5616
            27  N1x N    14.6282  -17.4214
            28  C5x C    13.2928  -17.8417
            29  O5x O    12.1766  -17.0146
            30  C8y C    14.6072  -21.0866
            31  C8x C    13.4190  -21.7725
            32  C8x C    13.4190  -23.1725
            33  C8x C    14.6314  -23.8726
            34  C8x C    15.8195  -23.1866
            35  C8x C    15.8196  -21.7866
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 1
            32   28  29 2
            33   25  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
///
ENTRY       D02630                      Drug
NAME        Penfluridol (USAN/INN);
            Semap (TN)
FORMULA     C28H27ClF5NO
EXACT_MASS  523.1701
MOL_WEIGHT  523.9651
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
REMARK      ATC code: N05AG03
EFFICACY    Antipsychotic
COMMENT     Diphenylbutylpiperidine derivative
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 26864-56-2
            PubChem: 17396800
            LigandBox: D02630
            NIKKAJI: J9.798E
ATOM        36
            1   C8x C     8.6100   -9.9400
            2   C8y C     8.6100  -11.3400
            3   C8x C     9.8224  -12.0400
            4   C8x C    11.0349  -11.3400
            5   C8y C    11.0349   -9.9400
            6   C8x C     9.8224   -9.2400
            7   C8x C    13.4597  -11.3400
            8   C8y C    13.4597   -9.9400
            9   C1c C    12.2473   -9.2400
            10  C8x C    14.6722  -12.0400
            11  C8y C    15.8846  -11.3400
            12  C8x C    15.8846   -9.9400
            13  C8x C    14.6722   -9.2400
            14  X   F     7.3976  -12.0400
            15  X   F    17.1011  -12.0423
            16  C1b C    12.2473   -7.8400
            17  C1b C    13.4618   -7.1388
            18  C1b C    14.6583   -7.8298
            19  N1y N    15.8451   -7.1446
            20  C1x C    17.0366   -7.8328
            21  C1x C    18.2491   -7.1329
            22  C1z C    18.2493   -5.7329
            23  C1x C    17.0578   -5.0448
            24  C1x C    15.8453   -5.7446
            25  C8y C    19.4741   -5.0258
            26  C8x C    20.6820   -5.7232
            27  C8y C    21.8944   -5.0233
            28  C8y C    21.8945   -3.6233
            29  C8x C    20.6867   -2.9259
            30  C8x C    19.4742   -3.6258
            31  X   Cl   23.1112   -2.9209
            32  C1d C    23.1258   -5.7342
            33  X   F    24.3382   -6.4342
            34  X   F    23.8165   -4.5373
            35  X   F    22.4171   -6.9622
            36  O1a O    19.4617   -6.4329
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   27  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   22  36 1
///
ENTRY       D02631                      Drug
NAME        Dilazep dihydrochloride hydrate (JP18);
            Dilazep dihydrochloride monohydrate;
            Irutep (TN)
FORMULA     C31H44N2O10. 2HCl. H2O
EXACT_MASS  694.2635
MOL_WEIGHT  695.6256
REMARK      Therapeutic category: 2171
            ATC code: C01DX10
            Chemical structure group: DG00237
            Product (DG00237): D02631<JP>
EFFICACY    Vasodilator (coronary)
TARGET      SLC29A1 (ENT1) [HSA:2030] [KO:K15014]
DBLINKS     PubChem: 17396801
            LigandBox: D02631
ATOM        46
            1   N1y N    23.4500  -14.3500
            2   C1x C    23.8700  -12.9500
            3   C1x C    25.0600  -12.3900
            4   C1x C    24.4300  -15.4000
            5   C1x C    26.3200  -12.8800
            6   C1x C    25.8300  -15.4000
            7   N1y N    26.6700  -14.3500
            8   C8y C    13.7900  -15.7500
            9   C8y C    13.7900  -14.3500
            10  C8x C    14.9800  -13.6500
            11  C8y C    16.1700  -14.3500
            12  C8x C    16.1700  -15.7500
            13  C8y C    14.9800  -16.4500
            14  O2a O    14.9800  -17.8500
            15  C1a C    13.7900  -18.5500
            16  O2a O    12.5300  -16.4500
            17  C1a C    11.3400  -15.7500
            18  O2a O    12.5300  -13.6500
            19  C1a C    12.5300  -12.2500
            20  C7a C    17.4300  -13.6500
            21  O7a O    18.6200  -14.3500
            22  C1b C    19.8100  -13.6500
            23  C1b C    21.0700  -14.3500
            24  C1b C    22.2600  -13.6500
            25  O6a O    17.4300  -12.2500
            26  C1b C    27.8600  -13.6500
            27  C1b C    29.0500  -14.3500
            28  C1b C    30.3100  -13.6500
            29  O7a O    31.5000  -14.3500
            30  C7a C    32.6900  -13.6500
            31  C8y C    33.8800  -14.2800
            32  O6a O    32.6900  -12.2500
            33  C8x C    33.8800  -15.7500
            34  C8y C    35.0700  -16.4500
            35  C8y C    36.3300  -15.7500
            36  C8y C    36.3300  -14.2800
            37  C8x C    35.0700  -13.5800
            38  O2a O    35.0700  -17.8500
            39  C1a C    36.3300  -18.5500
            40  O2a O    37.5200  -16.4500
            41  C1a C    38.7100  -15.7500
            42  O2a O    37.5200  -13.5800
            43  C1a C    37.5200  -12.2500
            44  X   Cl   24.2900  -17.6400
            45  O0  O    29.0500  -17.7800
            46  X   Cl   24.2900  -17.6400
BOND        45
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13   8 1
            14   13  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18    9  18 1
            19   18  19 1
            20   11  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 2
            26   24   1 1
            27    7  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   34  38 1
            41   38  39 1
            42   35  40 1
            43   40  41 1
            44   36  42 1
            45   42  43 1
BRACKET     1    22.6800  -18.4800   22.6800  -16.8000
            1    25.2000  -16.8000   25.2000  -18.4800
            1  2
  ORIGINAL  1   44
  REPEAT    1   46
///
ENTRY       D02632                      Drug
NAME        Indisetron hydrochloride (JAN);
            Sinseron (TN)
FORMULA     C17H23N5O. 2HCl
EXACT_MASS  385.1436
MOL_WEIGHT  386.3193
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 160472-97-9
            PubChem: 17396802
            LigandBox: D02632
            NIKKAJI: J623.846G
ATOM        25
            1   C1x C    11.7838  -16.9908
            2   C1x C    12.1119  -15.9591
            3   C1y C    12.9555  -16.7096
            4   C1y C    13.2836  -15.5379
            5   N1y N    12.0182  -14.2256
            6   C1x C    14.8302  -16.7096
            7   C1x C    14.5490  -15.5379
            8   C1y C    15.8613  -17.2720
            9   N1b N    16.9393  -18.1625
            10  C5a C    18.1579  -18.1625
            11  C8y C    18.7672  -17.0845
            12  O5a O    18.7672  -19.2873
            13  C1a C    11.2691  -13.0414
            14  N1y N    11.0138  -15.4284
            15  C1a C     9.9407  -14.4732
            16  C8y C    20.1672  -17.0845
            17  C8y C    20.5998  -15.7530
            18  N4x N    19.4672  -14.9301
            19  N5x N    18.3346  -15.7530
            20  C8x C    21.1040  -18.1249
            21  C8x C    22.4734  -17.8338
            22  C8x C    22.9060  -16.5023
            23  C8x C    21.9692  -15.4619
            24  X   Cl   25.9700  -16.8700
            25  X   Cl   25.9700  -16.8700
BOND        26
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     8   9 1 #Down
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11    4   5 1
            12    7   8 1
            13    5  13 1
            14    1  14 1
            15   14   2 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   11  19 2
            22   16  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   17  23 2
BRACKET     1    24.4300  -17.8500   24.4300  -15.8200
            1    26.6700  -15.8200   26.6700  -17.8500
            1  2
  ORIGINAL  1   26
  REPEAT    1   27
///
ENTRY       D02633                      Drug
NAME        Lomerizine hydrochloride (JAN);
            Terranas (TN)
FORMULA     C27H30F2N2O3. 2HCl
EXACT_MASS  540.1758
MOL_WEIGHT  541.4574
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
REMARK      Therapeutic category: 2190
            Product: D02633<JP>
EFFICACY    Antimigraine, Vasoconstriction suppressant
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 101477-54-7
            PubChem: 17396803
            LigandBox: D02633
            NIKKAJI: J247.629K
ATOM        36
            1   X   Cl   42.1446  -18.7935
            2   C8x C    30.5200  -20.7900
            3   C8y C    30.5200  -22.1900
            4   C8x C    31.7324  -22.8900
            5   C8x C    32.9449  -22.1900
            6   C8y C    32.9449  -20.7900
            7   C8x C    31.7324  -20.0900
            8   C8x C    35.3697  -22.1900
            9   C8y C    35.3697  -20.7900
            10  C1c C    34.1573  -20.0900
            11  N1y N    34.1573  -18.6900
            12  C1x C    35.3718  -17.9888
            13  C1x C    35.3718  -16.5888
            14  N1y N    34.1593  -15.8888
            15  C1x C    32.9449  -16.5900
            16  C1x C    32.9449  -17.9900
            17  C8x C    36.5822  -22.8900
            18  C8y C    37.7946  -22.1900
            19  C8x C    37.7946  -20.7900
            20  C8x C    36.5822  -20.0900
            21  C1b C    34.1593  -14.4900
            22  C8y C    35.3723  -13.7897
            23  C8y C    36.5680  -14.4802
            24  C8y C    37.7805  -13.7804
            25  C8y C    37.7807  -12.3804
            26  C8x C    36.5849  -11.6898
            27  C8x C    35.3724  -12.3897
            28  X   F    39.0111  -22.8923
            29  X   F    29.3076  -22.8900
            30  O2a O    39.0033  -11.6745
            31  C1a C    40.2123  -12.3726
            32  O2a O    39.0116  -14.4914
            33  C1a C    40.2084  -13.8004
            34  O2a O    36.5681  -15.8897
            35  C1a C    37.7594  -16.5778
            36  X   Cl   42.1446  -18.7935
BOND        37
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17    8  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21    9  20 2
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   18  28 1
            31    3  29 1
            32   25  30 1
            33   30  31 1
            34   24  32 1
            35   32  33 1
            36   23  34 1
            37   34  35 1
BRACKET     1    40.3200  -19.7400   40.3200  -17.7100
            1    43.0500  -17.7100   43.0500  -19.7400
            1  2
  ORIGINAL  1    1
  REPEAT    1   36
///
ENTRY       D02634                      Drug
NAME        Alentemol hydrobromide (USAN)
FORMULA     C19H25NO. HBr
EXACT_MASS  363.1198
MOL_WEIGHT  364.3198
EFFICACY    Antipsychotic
TARGET      DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 112892-81-6
            PubChem: 17396804
            LigandBox: D02634
ATOM        22
            1   C8x C    17.9900  -19.3200
            2   C8x C    17.9900  -20.7200
            3   C8x C    19.2024  -21.4200
            4   C8y C    20.4149  -20.7200
            5   C8y C    20.4149  -19.3200
            6   C8y C    19.2024  -18.6200
            7   C8x C    21.6273  -21.4200
            8   C8y C    22.8397  -20.7200
            9   C8x C    22.8397  -19.3200
            10  C8y C    21.6273  -18.6200
            11  C1x C    21.6273  -17.2200
            12  C1y C    20.4148  -16.5200
            13  C1x C    19.2024  -17.2200
            14  O1a O    24.0373  -21.4115
            15  N1c N    20.4148  -15.1202
            16  C1b C    19.2213  -14.4310
            17  C1b C    21.6461  -14.4092
            18  C1b C    22.8511  -15.1048
            19  C1a C    24.0336  -14.4220
            20  C1b C    18.0351  -15.1157
            21  C1a C    16.8433  -14.4274
            22  X   Br   29.6800  -18.5500
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    6  13 1
            16    8  14 1
            17   12  15 1
            18   15  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   16  20 1
            23   20  21 1
///
ENTRY       D02635                      Drug
NAME        Alpertine (USAN/INN)
FORMULA     C25H31N3O4
EXACT_MASS  437.2315
MOL_WEIGHT  437.5313
EFFICACY    Antipsychotic
DBLINKS     CAS: 27076-46-6
            PubChem: 17396805
            ChEBI: 177808
            LigandBox: D02635
            NIKKAJI: J10.665H
ATOM        32
            1   C8y C    13.4545  -15.3552
            2   C8y C    12.7537  -16.6167
            3   C8x C    13.5245  -17.8080
            4   C8y C    14.9261  -17.8080
            5   C8y C    15.5569  -16.6167
            6   C8x C    14.8561  -15.3552
            7   N4x N    15.8372  -18.8592
            8   C8y C    17.0986  -18.2986
            9   C8y C    16.9585  -16.8970
            10  O2a O    12.7537  -14.1639
            11  C1a C    11.3521  -14.1639
            12  O2a O    11.3521  -16.6167
            13  C1a C    10.6512  -15.4253
            14  C1b C    18.1498  -16.1962
            15  C1b C    19.3412  -16.8970
            16  N1y N    20.5326  -16.1962
            17  C1x C    21.7239  -16.8970
            18  C1x C    22.9854  -16.1962
            19  N1y N    22.9854  -14.7946
            20  C1x C    21.7940  -14.0938
            21  C1x C    20.5326  -14.7946
            22  C8y C    24.1768  -14.0938
            23  C8x C    25.3681  -14.7946
            24  C8x C    26.6296  -14.0938
            25  C8x C    26.6296  -12.6922
            26  C8x C    25.4382  -11.9914
            27  C8x C    24.1768  -12.6922
            28  C7a C    18.2900  -18.9994
            29  O7a O    19.4814  -18.2986
            30  O6a O    18.2900  -20.4010
            31  C1b C    20.6727  -18.9994
            32  C1a C    21.8641  -18.2986
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13    2  12 1
            14   12  13 1
            15   14  15 1
            16   14   9 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31    8  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
///
ENTRY       D02636                      Drug
NAME        Batelapine maleate (USAN)
FORMULA     C16H22N6. C4H4O4
EXACT_MASS  414.2016
MOL_WEIGHT  414.4582
EFFICACY    Antipsychotic
DBLINKS     CAS: 120360-10-3
            PubChem: 17396806
            LigandBox: D02636
ATOM        30
            1   O6a O    11.8730  -18.4172
            2   C6a C    13.2456  -18.4172
            3   O6a O    13.9318  -19.6058
            4   C2b C    13.9318  -17.2285
            5   C2b C    15.5789  -17.2285
            6   C6a C    16.2748  -18.4335
            7   O6a O    17.6377  -18.4332
            8   O6a O    15.5933  -19.6140
            9   C2y C    10.1896  -16.2097
            10  N1y N     9.3386  -15.0752
            11  C2y C     9.6932  -13.7278
            12  C1x C    10.9696  -13.0896
            13  N2x N    11.6078  -16.2097
            14  C8y C    12.1751  -13.7278
            15  C8y C    12.4587  -15.1461
            16  N2x N     8.5213  -12.9743
            17  C1y C     7.4425  -13.8559
            18  N2x N     7.9476  -15.0834
            19  C1a C     6.1163  -13.3535
            20  N1y N     9.5574  -17.4733
            21  C1x C     8.1574  -17.4733
            22  C1x C     7.4574  -18.6857
            23  N1y N     8.1574  -19.8981
            24  C1x C     9.5574  -19.8981
            25  C1x C    10.2574  -18.6857
            26  C1a C     7.4738  -21.0829
            27  C8x C    13.7849  -15.5947
            28  C8x C    14.8365  -14.6705
            29  C8x C    14.5529  -13.2523
            30  C8x C    13.2267  -12.8037
BOND        32
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 1
            18   10  18 2
            19   17  19 1
            20    9  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1
            28   15  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   14  30 2
///
ENTRY       D02637                      Drug
NAME        Benzindopyrine hydrochloride (USAN)
FORMULA     C22H21N2. Cl
EXACT_MASS  348.1393
MOL_WEIGHT  348.8685
EFFICACY    Antipsychotic
DBLINKS     CAS: 5585-71-7
            PubChem: 17396807
            LigandBox: D02637
ATOM        25
            1   C8x C    14.7700  -15.1900
            2   C8x C    14.7700  -16.5900
            3   C8x C    15.9824  -17.2900
            4   C8y C    17.1949  -16.5900
            5   C8y C    17.1949  -15.1900
            6   C8x C    15.9824  -14.4900
            7   N5y N    18.4073  -17.2900 #+
            8   C8x C    19.6198  -16.5900
            9   C8y C    19.6198  -15.1900
            10  C1b C    18.4073  -18.6900
            11  C8y C    19.6218  -19.3912
            12  C1b C    20.8124  -14.4900
            13  C1b C    22.0249  -15.1900
            14  C8y C    23.2373  -14.4900
            15  C8x C    24.4518  -15.1912
            16  C8x C    25.6642  -14.4912
            17  N5x N    25.6642  -13.0912
            18  C8x C    24.4497  -12.3900
            19  C8x C    23.2373  -13.0900
            20  C8x C    19.6217  -20.7898
            21  C8x C    20.8342  -21.4899
            22  C8x C    22.0466  -20.7899
            23  C8x C    22.0466  -19.3912
            24  C8x C    20.8342  -18.6912
            25  X   Cl   16.6600  -18.9000 #-
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   11  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   11  24 1
///
ENTRY       D02638                      Drug
NAME        Brofoxine (USAN/INN)
FORMULA     C10H10BrNO2
EXACT_MASS  254.9895
MOL_WEIGHT  256.0959
EFFICACY    Antipsychotic
DBLINKS     CAS: 21440-97-1
            PubChem: 17396808
            LigandBox: D02638
            NIKKAJI: J10.783B
ATOM        14
            1   C8x C    12.2500  -17.2900
            2   C8y C    12.2500  -18.6900
            3   C8x C    13.4624  -19.3900
            4   C8y C    14.6749  -18.6900
            5   C8y C    14.6749  -17.2900
            6   C8x C    13.4624  -16.5900
            7   C1z C    15.8873  -19.3900
            8   O7x O    17.0997  -18.6900
            9   C7x C    17.0997  -17.2900
            10  N1x N    15.8873  -16.5900
            11  O6a O    18.2973  -16.5985
            12  C1a C    14.8974  -20.3799
            13  C1a C    16.8773  -20.3799
            14  X   Br   11.0376  -19.3900
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    7  13 1
            15    2  14 1
///
ENTRY       D02639                      Drug
NAME        Buramate (USAN)
FORMULA     C10H13NO3
EXACT_MASS  195.0895
MOL_WEIGHT  195.2151
EFFICACY    Anticonvulsant, Antipsychotic
DBLINKS     CAS: 4663-83-6
            PubChem: 17396809
            LigandBox: D02639
            NIKKAJI: J8.755F
ATOM        14
            1   C8x C    14.0000  -16.4500
            2   C8x C    14.0000  -15.0500
            3   C8x C    15.1900  -14.3500
            4   C8x C    16.4500  -15.0500
            5   C8y C    16.4500  -16.4500
            6   C8x C    15.1900  -17.1500
            7   C1b C    17.6400  -17.1500
            8   N1b N    18.9000  -16.4500
            9   C7a C    20.0900  -17.1500
            10  O7a O    21.2800  -16.4500
            11  C1b C    22.5400  -17.1500
            12  C1b C    23.7300  -16.4500
            13  O1a O    24.9200  -17.1500
            14  O6a O    20.0900  -18.5500
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
///
ENTRY       D02640                      Drug
NAME        Indiplon (USAN/INN)
FORMULA     C20H16N4O2S
EXACT_MASS  376.0994
MOL_WEIGHT  376.4316
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
EFFICACY    Sedative-hypnotic
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 325715-02-4
            PubChem: 17396810
            ChEBI: 188583
            LigandBox: D02640
ATOM        27
            1   C8x C     7.0000  -24.0100
            2   C8x C     7.0000  -25.4100
            3   N5x N     8.2124  -26.1100
            4   C8y C     9.4249  -25.4100
            5   N4y N     9.4249  -24.0100
            6   C8y C     8.2124  -23.3100
            7   C8y C    10.7564  -25.8426
            8   C8x C    11.5793  -24.7100
            9   N5x N    10.7564  -23.5774
            10  C8y C     8.2124  -21.9102
            11  C8x C     9.4080  -21.2197
            12  C8y C     9.4078  -19.8197
            13  C8x C     8.1953  -19.1199
            14  C8x C     6.9998  -19.8103
            15  C8x C     6.9999  -21.2103
            16  N1c N    10.6032  -19.1290
            17  C1a C    11.7827  -19.8095
            18  C5a C    10.6032  -17.7104
            19  O5a O     9.3659  -16.9957
            20  C1a C    11.7907  -17.0245
            21  C5a C    11.1875  -27.1694
            22  C8y C    12.5875  -27.1694
            23  O5a O    10.3735  -28.2900
            24  C8x C    13.4102  -28.3017
            25  C8x C    14.7414  -27.8692
            26  C8x C    14.7414  -26.4695
            27  S2x S    13.4102  -26.0370
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   12  16 1
            19   16  17 1
            20   16  18 1
            21   18  19 2
            22   18  20 1
            23    7  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   22  27 1
///
ENTRY       D02641                      Drug
NAME        Butaclamol hydrochloride (USAN)
FORMULA     C25H31NO. HCl
EXACT_MASS  397.2172
MOL_WEIGHT  397.9807
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
EFFICACY    Antipsychotic
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 36504-94-6
            PubChem: 17396811
            LigandBox: D02641
ATOM        28
            1   C1x C    38.1323  -20.2909
            2   C8y C    37.2912  -19.1826
            3   C8y C    37.6260  -17.8274
            4   C1y C    38.8856  -17.2500
            5   C1x C    39.5365  -20.3161
            6   C8y C    40.1377  -17.8716
            7   C8y C    40.4239  -19.2387
            8   C8x C    36.6201  -16.8602
            9   C8x C    35.2797  -17.2478
            10  C8x C    34.9449  -18.6030
            11  C8x C    35.9508  -19.5700
            12  C8x C    41.7535  -19.6753
            13  C8x C    42.7965  -18.7420
            14  C8x C    42.5104  -17.3749
            15  C8y C    41.1806  -16.9383
            16  C1x C    38.9070  -15.8169
            17  N1y N    40.0665  -15.1313
            18  C1y C    41.1790  -15.8260
            19  C1x C    42.4149  -15.1683
            20  C1z C    42.3933  -13.7691
            21  C1x C    41.2108  -13.0745
            22  C1x C    40.0449  -13.7322
            23  C1d C    42.8433  -12.6379
            24  O1a O    43.6418  -14.4735
            25  C1a C    43.5433  -11.4255
            26  C1a C    41.5935  -12.0327
            27  C1a C    44.1130  -13.2527
            28  X   Cl   44.9400  -16.5900
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  15 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   17  22 1
            27   20  23 1 #Down
            28   20  24 1 #Up
            29   23  25 1
            30   23  26 1
            31   23  27 1
///
ENTRY       D02642                      Drug
NAME        Butaperazine (USAN)
FORMULA     C24H31N3OS
EXACT_MASS  409.2188
MOL_WEIGHT  409.5874
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB09
            Chemical structure group: DG00880
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 653-03-2
            PubChem: 17396812
            LigandBox: D02642
            NIKKAJI: J7.078E
ATOM        29
            1   C8y C    14.1400  -18.2000
            2   C8y C    14.1400  -16.8000
            3   C8x C    12.9276  -16.1000
            4   C8x C    11.7151  -16.8000
            5   C8x C    11.7151  -18.2000
            6   C8x C    12.9276  -18.9000
            7   S2x S    15.3524  -18.9000
            8   C8y C    16.5649  -18.2000
            9   C8y C    16.5649  -16.8000
            10  N1y N    15.3524  -16.1000
            11  C8x C    17.7773  -18.9000
            12  C8x C    18.9897  -18.2000
            13  C8y C    18.9897  -16.8000
            14  C8x C    17.7773  -16.1000
            15  C1b C    15.3524  -14.7002
            16  C1b C    16.5480  -14.0098
            17  C1b C    16.5482  -12.6003
            18  N1y N    17.7395  -11.9124
            19  C1x C    18.9244  -12.5965
            20  C1x C    20.1369  -11.8965
            21  N1y N    20.1369  -10.4965
            22  C1x C    18.9520   -9.8124
            23  C1x C    17.7395  -10.5124
            24  C1a C    21.3650   -9.7873
            25  C5a C    20.1824  -16.1000
            26  C1b C    21.3949  -16.8000
            27  C1b C    22.6073  -16.1000
            28  C1a C    23.8197  -16.8000
            29  O5a O    20.1774  -14.7001
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   25  29 2
///
ENTRY       D02643                      Drug
NAME        Butaperazine maleate (USAN)
FORMULA     C24H31N3OS. (C4H4O4)2
EXACT_MASS  641.2407
MOL_WEIGHT  641.7318
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB09
            Chemical structure group: DG00880
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 1063-55-4
            PubChem: 17396813
            LigandBox: D02643
            NIKKAJI: J349.668F
ATOM        45
            1   C8y C    16.1700  -20.2300
            2   C8y C    16.1700  -18.8300
            3   C8x C    14.9800  -18.0600
            4   C8x C    13.7900  -18.8300
            5   C8x C    13.7900  -20.2300
            6   C8x C    14.9800  -20.9300
            7   S2x S    17.4300  -20.9300
            8   C8y C    18.6200  -20.2300
            9   C8y C    18.6200  -18.8300
            10  N1y N    17.4300  -18.0600
            11  C8x C    19.8800  -20.9300
            12  C8x C    21.0700  -20.2300
            13  C8y C    21.0700  -18.8300
            14  C8x C    19.8800  -18.0600
            15  C1b C    17.4300  -16.6600
            16  C1b C    18.6200  -16.0300
            17  C1b C    18.6200  -14.5600
            18  N1y N    19.8100  -13.9300
            19  C1x C    21.0000  -14.5600
            20  C1x C    22.1900  -13.8600
            21  N1y N    22.1900  -12.4600
            22  C1x C    21.0000  -11.7600
            23  C1x C    19.8100  -12.5300
            24  C1a C    23.4500  -11.7600
            25  C5a C    22.2600  -18.0600
            26  C1b C    23.4500  -18.8300
            27  C1b C    24.7100  -18.0600
            28  C1a C    25.9000  -18.8300
            29  O5a O    22.2600  -16.6600
            30  C2b C    32.2000  -17.2900
            31  C2b C    33.9500  -17.2900
            32  C6a C    34.6500  -18.5024
            33  C6a C    31.5000  -18.5024
            34  O6a O    30.1002  -18.5024
            35  O6a O    36.0498  -18.5024
            36  O6a O    33.9596  -19.6979
            37  O6a O    32.1904  -19.6979
            38  C2b C    32.2000  -17.2900
            39  C2b C    33.9500  -17.2900
            40  C6a C    34.6500  -18.5024
            41  O6a O    36.0498  -18.5024
            42  O6a O    33.9596  -19.6979
            43  C6a C    31.5000  -18.5024
            44  O6a O    30.1002  -18.5024
            45  O6a O    32.1904  -19.6979
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   25  29 2
            33   30  31 2
            34   31  32 1
            35   30  33 1
            36   33  34 1
            37   32  35 2
            38   32  36 1
            39   33  37 2
            40   38  39 2
            41   39  40 1
            42   38  43 1
            43   43  44 1
            44   40  41 2
            45   40  42 1
            46   43  45 2
BRACKET     1    28.6300  -20.6500   28.6300  -16.3800
            1    37.0300  -16.3800   37.0300  -20.6500
            1  2
  ORIGINAL  1   30  31  32  35  36  33  34  37
  REPEAT    1   38  39  40  41  42  43  44  45
///
ENTRY       D02644                      Drug
NAME        Carphenazine maleate (USAN);
            Proketazine (TN)
FORMULA     C24H31N3O2S. (C4H4O4)2
EXACT_MASS  657.2356
MOL_WEIGHT  657.7312
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2975-34-0
            PubChem: 17396814
            ChEBI: 51241
            LigandBox: D02644
            NIKKAJI: J220.106B
ATOM        46
            1   C8y C    16.9006  -19.8188
            2   C8y C    16.9006  -18.4230
            3   C8x C    15.7142  -17.6554
            4   C8x C    14.5279  -18.4230
            5   C8x C    14.5279  -19.8188
            6   C8x C    15.7142  -20.5166
            7   S2x S    18.0870  -20.5166
            8   C8y C    19.2733  -19.8188
            9   C8y C    19.2733  -18.4230
            10  N1y N    18.0870  -17.6554
            11  C8x C    20.5295  -20.5166
            12  C8x C    21.7158  -19.8188
            13  C8y C    21.7158  -18.4230
            14  C8x C    20.5295  -17.6554
            15  C1b C    18.0870  -16.2597
            16  C1b C    19.2733  -15.7014
            17  C1b C    19.2733  -14.2359
            18  N1y N    20.4597  -13.6078
            19  C1x C    21.6460  -14.2359
            20  C1x C    22.8324  -13.5380
            21  N1y N    22.8324  -12.1423
            22  C1x C    21.6460  -11.4445
            23  C1x C    20.4597  -12.2121
            24  C1b C    24.0188  -11.4445
            25  C5a C    22.9022  -17.6554
            26  C1b C    24.0188  -18.4230
            27  C1a C    25.2749  -17.6554
            28  O5a O    22.9022  -16.2597
            29  C1b C    25.2331  -12.1324
            30  O1a O    26.4109  -11.4395
            31  C6a C    32.9185  -15.2462
            32  C2b C    32.2434  -14.0815
            33  O6a O    32.3189  -16.4864
            34  O6a O    34.2691  -15.2399
            35  C2b C    30.6265  -14.0877
            36  C6a C    29.9575  -15.2585
            37  O6a O    28.6069  -15.2585
            38  O6a O    30.6390  -16.4925
            39  C6a C    32.9185  -15.2462
            40  C2b C    32.2434  -14.0815
            41  C2b C    30.6265  -14.0877
            42  C6a C    29.9575  -15.2585
            43  O6a O    28.6069  -15.2585
            44  O6a O    30.6390  -16.4925
            45  O6a O    32.3189  -16.4864
            46  O6a O    34.2691  -15.2399
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   13  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 2
            32   24  29 1
            33   29  30 1
            34   31  32 1
            35   31  33 1
            36   31  34 2
            37   32  35 2
            38   35  36 1
            39   36  37 1
            40   36  38 2
            41   39  40 1
            42   39  45 1
            43   39  46 2
            44   40  41 2
            45   41  42 1
            46   42  43 1
            47   42  44 2
BRACKET     1    27.4400  -17.0800   27.4400  -13.3700
            1    34.8600  -13.3700   34.8600  -17.0800
            1  2
  ORIGINAL  1   31  32  35  36  37  38  33  34
  REPEAT    1   39  40  41  42  43  44  45  46
///
ENTRY       D02645                      Drug
NAME        Carvotroline hydrochloride (USAN)
FORMULA     C18H18FN3. HCl
EXACT_MASS  331.1252
MOL_WEIGHT  331.815
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 136777-43-0
            PubChem: 17396815
            LigandBox: D02645
ATOM        23
            1   X   Cl   31.5985  -16.6325
            2   C8y C    13.7900  -16.5200
            3   C8x C    13.7900  -17.9200
            4   C8x C    15.0024  -18.6200
            5   C8y C    16.2149  -17.9200
            6   C8y C    16.2149  -16.5200
            7   C8x C    15.0024  -15.8200
            8   N4x N    17.4273  -18.6200
            9   C8y C    18.6398  -17.9200
            10  C8y C    18.6398  -16.5200
            11  C1x C    19.8522  -18.6200
            12  C1x C    21.0646  -17.9200
            13  N1y N    21.0646  -16.5200
            14  C1x C    19.8522  -15.8200
            15  X   F    12.5776  -15.8200
            16  C1b C    22.2824  -15.8200
            17  C1b C    23.4949  -16.5200
            18  C8y C    24.7073  -15.8200
            19  C8x C    25.9218  -16.5212
            20  C8x C    27.1342  -15.8212
            21  N5x N    27.1342  -14.4212
            22  C8x C    25.9197  -13.7200
            23  C8x C    24.7073  -14.4200
BOND        25
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    2  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D02646                      Drug
NAME        Cinperene (USAN)
FORMULA     C25H28N2O2
EXACT_MASS  388.2151
MOL_WEIGHT  388.502
EFFICACY    Antipsychotic
DBLINKS     CAS: 14796-24-8
            PubChem: 17396816
            ChEBI: 177553
            LigandBox: D02646
            NIKKAJI: J8.523E
ATOM        29
            1   C8x C    10.9900  -17.3600
            2   C8x C    10.9900  -18.7600
            3   C8x C    12.1800  -19.4600
            4   C8x C    13.4400  -18.7600
            5   C8y C    13.4400  -17.3600
            6   C8x C    12.1800  -16.6600
            7   C1y C    17.2200  -17.3600
            8   C1z C    15.3300  -16.3100
            9   C1x C    17.2200  -18.7600
            10  C1x C    18.4100  -19.4600
            11  N1y N    19.6700  -18.7600
            12  C1x C    19.6700  -17.3600
            13  C1x C    18.4100  -16.6600
            14  C1b C    20.8600  -19.4600
            15  C2b C    22.1200  -18.7600
            16  C2b C    23.3100  -19.4600
            17  C8y C    24.5000  -18.7600
            18  C8x C    25.6900  -19.4600
            19  C8x C    26.9500  -18.7600
            20  C8x C    26.9500  -17.3600
            21  C8x C    25.7600  -16.6600
            22  C8x C    24.5000  -17.3600
            23  N1x N    14.1400  -14.2100
            24  C5x C    14.1400  -15.6100
            25  C1x C    16.5900  -15.6100
            26  C1x C    16.5900  -14.2100
            27  C5x C    15.3300  -13.5100
            28  O5x O    12.9247  -16.3051
            29  O5x O    15.3128  -12.1101
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 1
            26   24   8 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   24  28 2
            32   27  29 2
///
ENTRY       D02647                      Drug
NAME        Cintriamide (USAN);
            Cintramide (INN)
FORMULA     C12H15NO4
EXACT_MASS  237.1001
MOL_WEIGHT  237.2518
EFFICACY    Antipsychotic
DBLINKS     CAS: 5588-21-6
            PubChem: 17396817
            LigandBox: D02647
            NIKKAJI: J8.014D
ATOM        17
            1   C8x C    24.9200  -18.5500
            2   C8y C    24.9200  -19.9500
            3   C8x C    23.7300  -20.6500
            4   C8y C    22.5400  -19.9500
            5   C8y C    22.5400  -18.5500
            6   C8y C    23.7300  -17.8500
            7   C2b C    26.1800  -20.6500
            8   C2b C    27.3700  -19.9500
            9   C5a C    28.5600  -20.6500
            10  N1a N    29.7500  -19.9500
            11  O5a O    28.5600  -22.0500
            12  O2a O    23.7300  -16.4500
            13  C1a C    24.9900  -15.7500
            14  O2a O    21.2800  -17.8500
            15  C1a C    21.2800  -16.4500
            16  O2a O    21.2800  -20.6500
            17  C1a C    20.0900  -19.9500
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    6  12 1
            13   12  13 1
            14    5  14 1
            15   14  15 1
            16    4  16 1
            17   16  17 1
///
ENTRY       D02648                      Drug
NAME        Clomacran phosphate (USAN);
            Devryl (TN)
FORMULA     C18H21ClN2. H3PO4
EXACT_MASS  398.1162
MOL_WEIGHT  398.8209
EFFICACY    Antipsychotic
DBLINKS     CAS: 22199-46-8
            PubChem: 17396818
            LigandBox: D02648
ATOM        26
            1   P1b P    19.9450   -9.7265
            2   O1c O    19.9450   -8.3268
            3   O1c O    18.5453   -9.7265
            4   O1c O    21.3448   -9.7265
            5   O1c O    19.9450  -11.1262
            6   C8x C     7.4200   -9.6600
            7   C8x C     7.4200  -11.0600
            8   C8x C     8.6324  -11.7600
            9   C8y C     9.8449  -11.0600
            10  C8y C     9.8449   -9.6600
            11  C8x C     8.6324   -8.9600
            12  N1x N    11.0573  -11.7600
            13  C8y C    12.2697  -11.0600
            14  C8y C    12.2697   -9.6600
            15  C1y C    11.0573   -8.9600
            16  C8x C    13.4822  -11.7600
            17  C8x C    14.6946  -11.0600
            18  C8y C    14.6946   -9.6600
            19  C8x C    13.4822   -8.9600
            20  C1b C    11.0573   -7.5600
            21  C1b C    12.2718   -6.8588
            22  C1b C    13.4683   -7.5498
            23  X   Cl   15.9111   -8.9577
            24  N1c N    14.6551   -6.8646
            25  C1a C    14.6553   -5.4602
            26  C1a C    15.8466   -7.5528
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   18  23 1
            25   22  24 1
            26   24  25 1
            27   24  26 1
///
ENTRY       D02649                      Drug
NAME        Clopimozide (USAN/INN)
FORMULA     C28H28ClF2N3O
EXACT_MASS  495.1889
MOL_WEIGHT  495.9912
EFFICACY    Antipsychotic
COMMENT     See Pimozide [DR:D00560]
            Diphenylbutylpiperidine derivative
DBLINKS     CAS: 53179-12-7
            PubChem: 17396819
            LigandBox: D02649
            NIKKAJI: J9.712H
ATOM        35
            1   C8x C    28.9800  -22.4700
            2   C8y C    28.9800  -23.8700
            3   C8x C    30.1924  -24.5700
            4   C8x C    31.4049  -23.8700
            5   C8y C    31.4049  -22.4700
            6   C8x C    30.1924  -21.7700
            7   C8x C    33.8297  -23.8700
            8   C8y C    33.8297  -22.4700
            9   C1c C    32.6173  -21.7700
            10  C8x C    35.0422  -24.5700
            11  C8y C    36.2546  -23.8700
            12  C8x C    36.2546  -22.4700
            13  C8x C    35.0422  -21.7700
            14  X   F    27.7676  -24.5700
            15  X   F    37.4711  -24.5723
            16  C1b C    32.6173  -20.3700
            17  C1b C    33.8318  -19.6688
            18  C1b C    35.0282  -20.3598
            19  N1y N    36.2151  -19.6747
            20  C1x C    37.4066  -20.3628
            21  C1x C    38.6191  -19.6630
            22  C1y C    38.6193  -18.2630
            23  C1x C    37.4279  -17.5749
            24  C1x C    36.2153  -18.2747
            25  N4y N    39.8442  -17.5559
            26  C8y C    39.6922  -16.1626
            27  C8y C    41.2129  -17.8415
            28  C8y C    41.9093  -16.6270
            29  N4x N    40.9695  -15.5894
            30  O5x O    38.4750  -15.4646
            31  C8x C    41.9164  -19.0519
            32  C8x C    43.3164  -19.0478
            33  C8y C    44.0129  -17.8333
            34  C8x C    43.3093  -16.6929
            35  X   Cl   45.4113  -17.8291
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   26  30 2
            34   27  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   28  34 2
            39   33  35 1
///
ENTRY       D02650                      Drug
NAME        Clopipazan mesylate (USAN)
FORMULA     C19H18ClNO. CH4SO3
EXACT_MASS  407.0958
MOL_WEIGHT  407.911
EFFICACY    Antipsychotic
DBLINKS     CAS: 60086-22-8
            PubChem: 17396820
            LigandBox: D02650
ATOM        27
            1   C8y C    15.8900  -19.9500
            2   C8y C    15.8900  -18.5500
            3   O2x O    17.0800  -20.6500
            4   C8y C    18.2700  -19.9500
            5   C8y C    18.2700  -18.5500
            6   C8y C    17.0800  -17.7800
            7   C8x C    19.5300  -20.6500
            8   C8x C    20.7200  -19.9500
            9   C8y C    20.7200  -18.5500
            10  C8x C    19.5300  -17.7800
            11  X   Cl   21.9100  -17.7800
            12  C8x C    14.7000  -17.8500
            13  C8x C    13.4400  -18.5500
            14  C8x C    13.4400  -19.9500
            15  C8x C    14.7000  -20.6500
            16  C2y C    17.0800  -16.3800
            17  C1x C    18.2924  -15.6800
            18  C1x C    18.2924  -14.2800
            19  N1y N    17.0800  -13.5800
            20  C1x C    15.8676  -14.2800
            21  C1x C    15.8676  -15.6800
            22  C1a C    17.0800  -12.1800
            23  C1a C    26.2500  -17.7800
            24  S4a S    27.6500  -17.7800
            25  O1d O    27.6500  -16.3800
            26  O1d O    29.0500  -17.7800
            27  O1d O    27.6500  -19.1800
BOND        29
            1     1   2 2
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    1  15 1
            18    6  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   23  24 1
            27   24  25 2
            28   24  26 1
            29   24  27 2
///
ENTRY       D02651                      Drug
NAME        Cloroperone hydrochloride (USAN)
FORMULA     C22H23ClFNO2. HCl
EXACT_MASS  423.1168
MOL_WEIGHT  424.3359
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
INTERACTION  
DBLINKS     CAS: 55695-56-2
            PubChem: 17396821
            LigandBox: D02651
            NIKKAJI: J395.794B
ATOM        28
            1   C8x C     9.7300  -16.9400
            2   C8y C     9.7300  -18.3400
            3   C8x C    10.9424  -19.0400
            4   C8x C    12.1549  -18.3400
            5   C8y C    12.1549  -16.9400
            6   C8x C    10.9424  -16.2400
            7   X   F     8.5176  -19.0400
            8   C5a C    13.3924  -16.2400
            9   C1b C    14.6049  -16.9400
            10  C1b C    15.8173  -16.2400
            11  C1b C    17.0297  -16.9400
            12  N1y N    18.2422  -16.2400
            13  O5a O    13.3986  -14.8403
            14  C1x C    19.4753  -16.9522
            15  C1x C    20.6879  -16.2524
            16  C1y C    20.6881  -14.8524
            17  C1x C    19.4550  -14.1402
            18  C1x C    18.2424  -14.8400
            19  C5a C    21.9324  -14.1400
            20  C8y C    23.1449  -14.8400
            21  O5a O    21.9350  -12.7402
            22  C8x C    23.1449  -16.2398
            23  C8x C    24.3573  -16.9398
            24  C8y C    25.5697  -16.2398
            25  C8x C    25.5697  -14.8400
            26  C8x C    24.3573  -14.1400
            27  X   Cl   26.7674  -16.9314
            28  X   Cl   31.1500  -16.3800
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   24  27 1
///
ENTRY       D02652                      Drug
NAME        Clothixamide maleate (USAN)
FORMULA     C24H28ClN3OS. (C4H4O4)2
EXACT_MASS  673.1861
MOL_WEIGHT  674.1609
EFFICACY    Antipsychotic
COMMENT     Thioxanthene derivative
DBLINKS     CAS: 4434-20-2
            PubChem: 17396822
            LigandBox: D02652
            NIKKAJI: J244.694D
ATOM        46
            1   C8y C    22.5539  -16.8687
            2   C8y C    22.5539  -18.2632
            3   C8x C    23.7616  -18.9605
            4   C8x C    24.9694  -18.2632
            5   C8y C    24.9694  -16.8687
            6   C8x C    23.7616  -16.1714
            7   C8y C    21.3462  -16.1714
            8   C8y C    20.1384  -16.8687
            9   C8y C    20.1384  -18.2632
            10  S2x S    21.3462  -18.9605
            11  C8x C    18.9308  -16.1714
            12  C8x C    17.7230  -16.8687
            13  C8x C    17.7230  -18.2632
            14  C8x C    18.9308  -18.9605
            15  C2b C    21.3462  -14.7768
            16  C1b C    22.5705  -14.0698
            17  X   Cl   26.1957  -16.1604
            18  C1b C    23.7600  -14.7568
            19  N1y N    24.9443  -14.0732
            20  C1x C    26.1370  -14.7621
            21  C1x C    27.3495  -14.0623
            22  N1y N    27.3498  -12.6623
            23  C1x C    26.1571  -11.9734
            24  C1x C    24.9445  -12.6732
            25  C1b C    28.5741  -11.9557
            26  C1b C    29.7819  -12.6533
            27  C5a C    30.9633  -11.9714
            28  N1b N    32.1574  -12.6612
            29  C1a C    33.3456  -11.9755
            30  O5a O    30.9635  -10.5702
            31  C2b C    31.4526  -16.2449
            32  C2b C    33.1261  -16.2449
            33  C6a C    30.7554  -17.4526
            34  C6a C    33.8234  -17.4526
            35  O6a O    35.2177  -17.4526
            36  O6a O    33.1357  -18.6435
            37  O6a O    29.3610  -17.4526
            38  O6a O    31.4431  -18.6435
            39  C2b C    31.4526  -16.2449
            40  C2b C    33.1261  -16.2449
            41  C6a C    33.8234  -17.4526
            42  O6a O    35.2177  -17.4526
            43  O6a O    33.1357  -18.6435
            44  C6a C    30.7554  -17.4526
            45  O6a O    29.3610  -17.4526
            46  O6a O    31.4431  -18.6435
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 2
            18   15  16 1
            19    5  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   31  32 2
            35   31  33 1
            36   32  34 1
            37   34  35 2
            38   34  36 1
            39   33  37 1
            40   33  38 2
            41   39  40 2
            42   39  44 1
            43   40  41 1
            44   41  42 2
            45   41  43 1
            46   44  45 1
            47   44  46 2
BRACKET     1    28.1400  -19.3200   28.1400  -15.6100
            1    35.6300  -15.6100   35.6300  -19.3200
            1  2
  ORIGINAL  1   31  32  34  35  36  33  37  38
  REPEAT    1   39  40  41  42  43  44  45  46
///
ENTRY       D02653                      Drug
NAME        Cyclophenazine hydrochloride (USAN)
FORMULA     C23H26F3N3S. 2HCl
EXACT_MASS  505.1333
MOL_WEIGHT  506.4547
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 15686-74-5
            PubChem: 17396823
            LigandBox: D02653
            NIKKAJI: J243.841K
ATOM        32
            1   C8y C    15.8200  -18.9700
            2   C8y C    15.8200  -20.3700
            3   C8x C    17.0100  -21.0700
            4   C8x C    18.2700  -20.3700
            5   C8y C    18.2700  -18.9700
            6   C8x C    17.0100  -18.2700
            7   N1y N    14.6300  -18.2700
            8   C8y C    13.4400  -18.9700
            9   C8y C    13.4400  -20.3700
            10  S2x S    14.6300  -21.0700
            11  C8x C    12.1800  -18.2700
            12  C8x C    10.9900  -18.9700
            13  C8x C    10.9900  -20.3700
            14  C8x C    12.1800  -21.0700
            15  C1b C    14.6300  -16.8700
            16  C1b C    15.8200  -16.1700
            17  C1b C    15.8200  -14.7700
            18  N1y N    17.0100  -14.0700
            19  C1x C    18.2000  -14.7700
            20  C1x C    19.4600  -14.0700
            21  N1y N    19.4600  -12.6700
            22  C1x C    18.2700  -11.9700
            23  C1x C    17.0100  -12.6700
            24  C1y C    20.6753  -11.9749
            25  C1x C    22.0753  -11.9749
            26  C1x C    21.3753  -10.7625
            27  C1d C    19.4766  -18.2600
            28  X   F    20.6891  -17.5600
            29  X   F    18.7766  -17.0476
            30  X   F    20.1766  -19.4725
            31  X   Cl   26.6700  -18.0600
            32  X   Cl   26.6700  -18.0600
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   24  26 1
            31    5  27 1
            32   27  28 1
            33   27  29 1
            34   27  30 1
BRACKET     1    25.2000  -18.9700   25.2000  -16.8700
            1    27.5800  -16.8700   27.5800  -18.9700
            1  2
  ORIGINAL  1   31
  REPEAT    1   32
///
ENTRY       D02654                      Drug
NAME        Cyproximide (USAN)
FORMULA     C11H8ClNO2
EXACT_MASS  221.0244
MOL_WEIGHT  221.6397
EFFICACY    Antidepressant, Antipsychotic
DBLINKS     CAS: 66537-94-8
            PubChem: 17396824
            LigandBox: D02654
ATOM        15
            1   C1y C    17.3600  -15.9600
            2   C5x C    17.3600  -17.3600
            3   N1x N    18.5724  -18.0600
            4   C5x C    19.7849  -17.3600
            5   C1z C    19.7849  -15.9600
            6   C1x C    18.5724  -15.2600
            7   O5x O    16.1476  -18.0600
            8   O5x O    21.0160  -18.0710
            9   C8y C    21.0160  -15.2490
            10  C8x C    22.2212  -15.9447
            11  C8x C    23.4335  -15.2446
            12  C8y C    23.4335  -13.8446
            13  C8x C    22.2283  -13.1489
            14  C8x C    21.0159  -13.8490
            15  X   Cl   24.6514  -13.1412
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 2
            8     4   8 2
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    1   5 1
///
ENTRY       D02655                      Drug
NAME        Etazolate hydrochloride (USAN)
FORMULA     C14H19N5O2. HCl
EXACT_MASS  325.1306
MOL_WEIGHT  325.7939
EFFICACY    Antipsychotic
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 35838-58-5
            PubChem: 17396825
            LigandBox: D02655
            NIKKAJI: J244.577H
ATOM        22
            1   C8x C    27.1491  -17.5569
            2   C8y C    27.1491  -16.1526
            3   C8y C    28.3428  -15.4504
            4   C8y C    29.6067  -16.1526
            5   C8y C    29.6067  -17.5569
            6   N5x N    28.3428  -18.2591
            7   C8x C    30.9408  -15.7313
            8   N5x N    31.7132  -16.8547
            9   N4y N    30.9408  -17.9782
            10  N1b N    28.3255  -14.0462
            11  N2b N    29.5457  -13.3214
            12  C2c C    29.5457  -11.9171
            13  C1a C    30.7453  -11.2247
            14  C1a C    28.3326  -11.2166
            15  C7a C    25.9300  -15.4553
            16  O7a O    24.7379  -16.1503
            17  O6a O    25.9242  -14.0464
            18  C1b C    23.5378  -15.4639
            19  C1a C    22.3530  -16.1545
            20  C1b C    30.9408  -19.3782
            21  C1a C    32.1577  -20.0808
            22  X   Cl   34.2523  -16.9250
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21    9  20 1
            22   20  21 1
///
ENTRY       D02656                      Drug
NAME        Fananserin (USAN/INN)
FORMULA     C23H24FN3O2S
EXACT_MASS  425.1573
MOL_WEIGHT  425.519
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01476  Dopamine D4-receptor antagonist
EFFICACY    Antipsychotic
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD4 [HSA:1815] [KO:K04147]
INTERACTION  
DBLINKS     CAS: 127625-29-0
            PubChem: 47205811
            NIKKAJI: J380.289B
ATOM        30
            1   C8x C    24.4238  -16.4696
            2   C8y C    24.4238  -17.8604
            3   C8x C    25.6060  -18.5559
            4   C8x C    26.8577  -17.8604
            5   C8y C    26.8577  -16.4696
            6   C8x C    25.6060  -15.7742
            7   X   F    23.2416  -18.5559
            8   N1y N    28.0400  -15.7742
            9   C1x C    29.2222  -16.4696
            10  C1x C    30.4739  -15.7742
            11  N1y N    30.4739  -14.3834
            12  C1x C    29.2916  -13.6879
            13  C1x C    28.0400  -14.3834
            14  C1b C    31.6561  -13.6879
            15  C1b C    32.9078  -14.3834
            16  C1b C    34.0900  -13.6879
            17  N1y N    35.2722  -14.3834
            18  C8x C    39.4447  -13.8966
            19  C8x C    37.3585  -17.5128
            20  C8x C    38.7494  -17.5128
            21  C8x C    39.4447  -16.3305
            22  C8y C    38.7494  -15.0787
            23  C8y C    37.3585  -15.0787
            24  C8y C    36.6631  -16.3305
            25  C8x C    38.7494  -12.7144
            26  C8x C    37.3585  -12.7144
            27  C8y C    36.6631  -13.8966
            28  S2x S    35.2722  -15.8438
            29  O3c O    34.9100  -17.1956
            30  O3c O    33.9205  -15.4815
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   19  24 2
            25   22  18 1
            26   18  25 2
            27   25  26 1
            28   26  27 2
            29   23  27 1
            30   24  28 1
            31   27  17 1
            32   28  17 1
            33   17  28 1
            34   28  29 2
            35   28  30 2
///
ENTRY       D02657                      Drug
NAME        Fenimide (USAN/INN)
FORMULA     C13H15NO2
EXACT_MASS  217.1103
MOL_WEIGHT  217.2637
EFFICACY    Antipsychotic
DBLINKS     CAS: 60-45-7
            PubChem: 17396826
            LigandBox: D02657
            NIKKAJI: J4.803H
ATOM        16
            1   C1z C    31.2900  -15.3300
            2   C1y C    29.8900  -15.3300
            3   C5x C    29.4700  -14.0000
            4   N1x N    30.5900  -13.1600
            5   C5x C    31.7100  -14.0000
            6   O5x O    28.1400  -13.5800
            7   O5x O    33.0400  -13.5800
            8   C1b C    29.0500  -16.4500
            9   C1a C    27.6500  -16.4500
            10  C8y C    32.1176  -16.4592
            11  C1a C    32.6714  -15.3124
            12  C8x C    33.5176  -16.4592
            13  C8x C    31.4176  -17.6716
            14  C8x C    32.1176  -18.8841
            15  C8x C    33.5176  -18.8841
            16  C8x C    34.2176  -17.6716
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 2
            8     2   8 1
            9     8   9 1
            10    1  10 1
            11    1  11 1
            12   10  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
///
ENTRY       D02658                      Drug
NAME        Flucindole (USAN/INN)
FORMULA     C14H16F2N2
EXACT_MASS  250.1282
MOL_WEIGHT  250.287
EFFICACY    Antipsychotic
DBLINKS     CAS: 40594-09-0
            PubChem: 17396827
            LigandBox: D02658
            NIKKAJI: J16.531J
ATOM        18
            1   C1x C    26.0903  -13.5565
            2   C1y C    26.0903  -14.9549
            3   C1x C    27.2789  -15.6540
            4   C8y C    28.5373  -14.9549
            5   C8y C    28.5373  -13.5565
            6   C1x C    27.2789  -12.8574
            7   C8y C    29.8658  -15.3743
            8   C8y C    30.6348  -14.2557
            9   N4x N    29.8658  -13.1370
            10  C8y C    32.0332  -14.2557
            11  C8x C    32.7324  -15.4443
            12  C8y C    32.0332  -16.6329
            13  C8x C    30.6348  -16.6329
            14  N1c N    24.8788  -15.6478
            15  C1a C    23.6574  -14.9356
            16  C1a C    24.8735  -17.0734
            17  X   F    32.7244  -13.0477
            18  X   F    32.7463  -17.8802
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    2  14 1
            17   14  15 1
            18   14  16 1
            19   10  17 1
            20   12  18 1
///
ENTRY       D02659                      Drug
NAME        Flumezapine (USAN)
FORMULA     C17H19FN4S
EXACT_MASS  330.1314
MOL_WEIGHT  330.423
EFFICACY    Antipsychotic, Neuroleptic
DBLINKS     CAS: 61325-80-2
            PubChem: 17396828
            ChEBI: 177815
            LigandBox: D02659
            NIKKAJI: J32.874J
ATOM        23
            1   C8y C    15.8900  -14.7000
            2   C8y C    15.0500  -13.5800
            3   C8y C    15.4000  -12.2500
            4   N4x N    16.6600  -11.6900
            5   N5x N    17.2900  -14.7000
            6   C8y C    17.9200  -12.3200
            7   C8y C    18.2000  -13.6500
            8   C8x C    19.5300  -14.0700
            9   C8y C    20.5800  -13.1600
            10  C8x C    20.3000  -11.7600
            11  C8x C    18.9700  -11.3400
            12  N1y N    15.2600  -15.9600
            13  C1x C    13.8600  -15.9600
            14  C1x C    13.1600  -17.1500
            15  N1y N    13.8600  -18.4100
            16  C1x C    15.2600  -18.4100
            17  C1x C    15.9600  -17.1500
            18  X   F    21.9046  -13.6132
            19  C1a C    13.1500  -19.6166
            20  S2x S    14.2432  -11.5061
            21  C8y C    13.1783  -12.3764
            22  C8x C    13.6769  -13.5881
            23  C1a C    11.7783  -12.3764
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20    9  18 1
            21   15  19 1
            22    3  20 1
            23   20  21 1
            24   21  22 2
            25    2  22 1
            26   21  23 1
///
ENTRY       D02660                      Drug
NAME        Fluotracen hydrochloride (USAN)
FORMULA     C21H24F3N. HCl
EXACT_MASS  383.1628
MOL_WEIGHT  383.8781
EFFICACY    Antidepressant, Antipsychotic
DBLINKS     CAS: 35764-29-5
            PubChem: 17396829
            LigandBox: D02660
ATOM        26
            1   C8y C    31.6604  -17.0291
            2   C8x C    31.6604  -18.4306
            3   C8x C    30.4467  -16.3283
            4   C8y C    29.2329  -17.0291
            5   C8y C    29.2329  -18.4306
            6   C8x C    30.4467  -19.1314
            7   C1y C    28.0191  -16.3283
            8   C8y C    26.8054  -17.0291
            9   C8y C    26.8054  -18.4306
            10  C1y C    28.0191  -19.1314
            11  C8x C    25.5917  -16.3283
            12  C8x C    24.3778  -17.0291
            13  C8x C    24.3778  -18.4306
            14  C8x C    25.5917  -19.1314
            15  C1a C    28.0191  -20.5329
            16  C1b C    28.0191  -14.9267
            17  C1b C    29.2309  -14.2272
            18  C1b C    29.2309  -12.8256
            19  N1c N    30.4277  -12.1345
            20  C1a C    31.6153  -12.8200
            21  C1a C    30.4278  -10.7224
            22  C1d C    32.8742  -16.3283
            23  X   F    34.0880  -15.6275
            24  X   F    33.5750  -17.5420
            25  X   F    32.1734  -15.1146
            26  X   Cl   38.2477  -16.3984
BOND        27
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1 #Up
            18    7  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24    1  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D02661                      Drug
NAME        Fluspiperone (USAN/INN)
FORMULA     C23H25F2N3O2
EXACT_MASS  413.1915
MOL_WEIGHT  413.4603
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
DBLINKS     CAS: 54965-22-9
            PubChem: 17396830
            ChEBI: 177415
            LigandBox: D02661
            NIKKAJI: J11.454E
ATOM        30
            1   C1b C     9.6600  -14.0700
            2   C1b C    10.9200  -13.3700
            3   C1b C    12.1100  -14.0700
            4   N1y N    13.3000  -13.3700
            5   C1x C    14.4900  -14.0700
            6   C1x C    15.6800  -13.3700
            7   C1z C    15.6800  -11.9700
            8   C1x C    14.4900  -11.2700
            9   C1x C    13.3000  -11.9700
            10  N1y N    17.0100  -12.3900
            11  C1x C    17.8500  -11.2700
            12  N1x N    17.0800  -10.1500
            13  C5x C    15.6800  -10.5700
            14  O5x O    14.5600   -9.7300
            15  C8y C    17.0100  -13.7900
            16  C8x C    15.8200  -14.4900
            17  C8x C    15.8200  -15.8900
            18  C8y C    17.0800  -16.5900
            19  C8x C    18.2700  -15.8900
            20  C8x C    18.2700  -14.4900
            21  X   F    17.0972  -17.9899
            22  C5a C     8.4593  -13.3501
            23  C8y C     7.2354  -14.0300
            24  O5a O     8.4822  -11.9701
            25  C8x C     6.0026  -13.2913
            26  C8x C     4.7790  -13.9715
            27  C8y C     4.7562  -15.3713
            28  C8x C     5.9889  -16.1101
            29  C8x C     7.2126  -15.4299
            30  X   F     3.5234  -16.0564
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15   13  14 2
            16   10  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24    1  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   27  30 1
///
ENTRY       D02662                      Drug
NAME        Flutroline (USAN/INN)
FORMULA     C27H25F3N2O
EXACT_MASS  450.1919
MOL_WEIGHT  450.4954
EFFICACY    Antipsychotic
DBLINKS     CAS: 70801-02-4
            PubChem: 17396831
            LigandBox: D02662
            NIKKAJI: J263.316G
ATOM        33
            1   C8y C    12.1800  -13.8600
            2   C8x C    12.1800  -15.2600
            3   C8x C    13.3700  -15.8900
            4   C8y C    14.5600  -15.2600
            5   C8y C    14.5600  -13.8600
            6   C8x C    13.3700  -13.2300
            7   N4y N    15.7500  -15.8900
            8   C8y C    16.9400  -15.2600
            9   C8y C    16.9400  -13.8600
            10  C1x C    18.0600  -15.8900
            11  C1x C    19.2500  -15.2600
            12  N1y N    19.2500  -13.8600
            13  C1x C    18.0600  -13.2300
            14  X   F    11.0600  -13.2300
            15  C1b C    20.4400  -13.1600
            16  C1b C    21.6300  -13.8600
            17  C8y C    15.7500  -17.2900
            18  C8x C    14.5376  -17.9900
            19  C8x C    14.5376  -19.3900
            20  C8y C    15.7500  -20.0900
            21  C8x C    16.9624  -19.3900
            22  C8x C    16.9624  -17.9900
            23  X   F    15.7500  -21.4900
            24  C1b C    22.8424  -13.1600
            25  C1c C    24.0549  -13.8600
            26  C8y C    25.2924  -13.1600
            27  O1a O    24.0487  -15.2596
            28  C8x C    26.4819  -13.8610
            29  C8x C    27.7005  -13.1719
            30  C8y C    27.7130  -11.7719
            31  C8x C    26.5236  -11.0709
            32  C8x C    25.3050  -11.7601
            33  X   F    28.9421  -11.0770
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    1  14 1
            17   12  15 1
            18   15  16 1
            19    7  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27   16  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 1
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   26  32 1
            37   30  33 1
///
ENTRY       D02663                      Drug
NAME        Gevotroline hydrochloride (USAN)
FORMULA     C19H20FN3. HCl
EXACT_MASS  345.1408
MOL_WEIGHT  345.8415
EFFICACY    Antipsychotic
DBLINKS     CAS: 112243-58-0
            PubChem: 17396832
            ChEBI: 141549
            LigandBox: D02663
            NIKKAJI: J361.779C
ATOM        24
            1   C8y C    15.1200  -13.7900
            2   C8x C    15.1200  -15.1900
            3   C8x C    16.3100  -15.8200
            4   C8y C    17.5000  -15.1900
            5   C8y C    17.5000  -13.7900
            6   C8x C    16.3100  -13.1600
            7   N4x N    18.6900  -15.8200
            8   C8y C    19.8800  -15.1900
            9   C8y C    19.8800  -13.7900
            10  C1x C    21.0000  -15.8200
            11  C1x C    22.1900  -15.1900
            12  N1y N    22.1900  -13.7900
            13  C1x C    21.0000  -13.1600
            14  X   F    14.0700  -13.1600
            15  C1b C    23.3800  -13.0900
            16  C1b C    24.5700  -13.7900
            17  C1b C    25.7600  -13.0900
            18  C8y C    26.9781  -13.7801
            19  C8x C    26.9197  -15.1894
            20  N5x N    28.2079  -15.8794
            21  C8x C    29.4145  -15.1694
            22  C8x C    29.4029  -13.7601
            23  C8x C    28.1847  -13.0701
            24  X   Cl   33.8100  -14.3500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    1  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
///
ENTRY       D02664                      Drug
NAME        Mirimostim (JAN/INN);
            Leukoprol (TN)
FORMULA     C1058H1651N277O341S14
EXACT_MASS  24140.6455
MOL_WEIGHT  24155.9908
REMARK      Therapeutic category: 3399
EFFICACY    Antineutropenic, Hematopoietic stimulant, Mactophage colony-stimulating factor (M-CSF)
COMMENT     Mactophage-colony stimulating factor (M-CSF) [HSA:1435] [KO:K05453]
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 121547-04-4
            PubChem: 17396833
///
ENTRY       D02665                      Drug
NAME        Halopemide (USAN/INN)
FORMULA     C21H22ClFN4O2
EXACT_MASS  416.1415
MOL_WEIGHT  416.8764
EFFICACY    Antipsychotic
DBLINKS     CAS: 59831-65-1
            PubChem: 17396834
            PDB-CCD: MJV
            LigandBox: D02665
            NIKKAJI: J18.227C
ATOM        29
            1   C8x C    23.1673  -17.1470
            2   C8y C    23.1673  -18.5467
            3   C8x C    24.3795  -19.2466
            4   C8x C    25.5918  -18.5467
            5   C8y C    25.5918  -17.1470
            6   C8x C    24.3795  -16.4471
            7   X   F    21.9551  -19.2466
            8   C5a C    26.8290  -16.4471
            9   N1b N    28.0413  -17.1470
            10  C1b C    29.2535  -16.4471
            11  C1b C    30.4657  -17.1470
            12  N1y N    31.6779  -16.4471
            13  C1x C    32.9108  -17.1592
            14  C1x C    34.1232  -16.4595
            15  C1y C    34.1234  -15.0598
            16  C1x C    32.8905  -14.3477
            17  C1x C    31.6781  -15.0474
            18  N4y N    35.3650  -14.3431
            19  C8y C    36.6858  -14.7493
            20  C8y C    37.4822  -13.6182
            21  N4x N    36.6526  -12.5112
            22  C8y C    35.3435  -12.9582
            23  O5x O    34.1731  -12.1342
            24  O5a O    26.8352  -15.0477
            25  C8x C    38.8822  -13.6182
            26  C8y C    39.5879  -14.8398
            27  X   Cl   41.0200  -14.8394
            28  C8x C    38.8965  -16.0386
            29  C8x C    37.4965  -16.0386
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   22  23 2
            26    8  24 2
            27   20  25 1
            28   25  26 2
            29   26  27 1
            30   26  28 1
            31   28  29 2
            32   29  19 1
///
ENTRY       D02666                      Drug
NAME        Iloperidone (USAN/INN);
            Fanapt (TN)
FORMULA     C24H27FN2O4
EXACT_MASS  426.1955
MOL_WEIGHT  426.4806
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03005  Serotonin-dopamine antagonist (SDA)
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AX14
            Product: D02666<US>
EFFICACY    Antipsychotic
COMMENT     Risperidone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 133454-47-4
            PubChem: 17396835
            ChEBI: 65173
            LigandBox: D02666
            NIKKAJI: J550.684K
ATOM        31
            1   O2x O    20.8600  -29.1900
            2   C8y C    21.2800  -30.5200
            3   C8y C    22.6800  -30.5200
            4   C8y C    23.1000  -29.1900
            5   N5x N    21.9800  -28.3500
            6   C1x C    24.2900  -27.0900
            7   C1y C    24.2900  -28.4900
            8   C1x C    25.4800  -29.1900
            9   C1x C    26.7400  -28.4900
            10  N1y N    26.7400  -27.0900
            11  C1x C    25.4800  -26.3900
            12  C8x C    20.5800  -31.7324
            13  C8y C    21.2800  -32.9449
            14  C8x C    22.6800  -32.9449
            15  C8x C    23.3800  -31.7324
            16  X   F    20.5690  -34.1760
            17  C1b C    27.9466  -26.3800
            18  C1b C    29.1563  -27.0653
            19  C1b C    30.3766  -26.3470
            20  O2a O    31.5858  -27.0313
            21  C8y C    32.7852  -26.3249
            22  C8y C    33.9824  -27.0024
            23  C8x C    35.1888  -26.2920
            24  C8y C    35.1768  -24.8921
            25  C8x C    33.9796  -24.2146
            26  C8x C    32.7732  -24.9249
            27  C5a C    36.3949  -24.1743
            28  C1a C    37.6068  -24.8596
            29  O5a O    36.3821  -22.7501
            30  O2a O    33.9250  -28.4193
            31  C1a C    32.7046  -29.0596
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    7   4 1
            13    2  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18   13  16 1
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   27  29 2
            33   22  30 1
            34   30  31 1
///
ENTRY       D02667                      Drug
NAME        Imidoline hydrochloride (USAN)
FORMULA     C13H18ClN3O. HCl
EXACT_MASS  303.0905
MOL_WEIGHT  304.2155
EFFICACY    Antipsychotic
DBLINKS     CAS: 5588-31-8
            PubChem: 17396836
            LigandBox: D02667
            NIKKAJI: J244.716I
ATOM        19
            1   C1x C    28.4148  -16.9341
            2   C1x C    29.8143  -16.9341
            3   N1y N    30.2468  -15.6030
            4   C5x C    29.1145  -14.7804
            5   N1y N    27.9823  -15.6030
            6   O5x O    29.1145  -13.3652
            7   C8y C    31.5660  -15.1744
            8   C1b C    26.7829  -14.9047
            9   C1b C    25.5708  -15.6045
            10  N1c N    24.3588  -14.9047
            11  C8x C    32.7888  -15.8611
            12  C8x C    33.9910  -15.1446
            13  C8x C    34.0416  -13.7451
            14  C8y C    32.7454  -13.0597
            15  C8x C    31.5433  -13.7762
            16  X   Cl   32.7260  -11.6560
            17  C1a C    23.1447  -15.6057
            18  C1a C    24.3588  -13.5052
            19  X   Cl   37.5119  -15.5345
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    7  15 1
            17   14  16 1
            18   10  17 1
            19   10  18 1
///
ENTRY       D02668                      Drug
NAME        Lenperone (USAN)
FORMULA     C22H23F2NO2
EXACT_MASS  371.1697
MOL_WEIGHT  371.4203
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
INTERACTION  
DBLINKS     CAS: 24678-13-5
            PubChem: 17396837
            LigandBox: D02668
            NIKKAJI: J19.939G
ATOM        27
            1   C8x C    12.8100  -16.5200
            2   C8y C    12.8100  -17.9200
            3   C8x C    14.0224  -18.6200
            4   C8x C    15.2349  -17.9200
            5   C8y C    15.2349  -16.5200
            6   C8x C    14.0224  -15.8200
            7   C5a C    16.4724  -15.8200
            8   C1b C    17.6849  -16.5200
            9   C1b C    18.8973  -15.8200
            10  C1b C    20.1097  -16.5200
            11  N1y N    21.3222  -15.8200
            12  C1x C    22.5553  -16.5322
            13  C1x C    23.7679  -15.8324
            14  C1y C    23.7681  -14.4324
            15  C1x C    22.5350  -13.7202
            16  C1x C    21.3224  -14.4200
            17  C5a C    25.0124  -13.7200
            18  C8y C    26.2249  -14.4200
            19  C8x C    26.2249  -15.8198
            20  C8x C    27.4373  -16.5198
            21  C8y C    28.6497  -15.8198
            22  C8x C    28.6497  -14.4200
            23  C8x C    27.4373  -13.7200
            24  X   F    29.8474  -16.5114
            25  O5a O    25.0150  -12.3202
            26  O5a O    16.4786  -14.4203
            27  X   F    11.5976  -18.6200
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   17  25 2
            28    7  26 2
            29    2  27 1
///
ENTRY       D02669                      Drug
NAME        Lometraline hydrochloride (USAN)
FORMULA     C13H18ClNO. HCl
EXACT_MASS  275.0844
MOL_WEIGHT  276.2021
EFFICACY    Antiparkinsonian, Antipsychotic
DBLINKS     CAS: 30060-91-4
            PubChem: 17396838
            LigandBox: D02669
ATOM        17
            1   C8x C    12.1800  -16.8700
            2   C8x C    12.1800  -18.2700
            3   C8y C    13.3924  -18.9700
            4   C8y C    14.6049  -18.2700
            5   C8y C    14.6049  -16.8700
            6   C8y C    13.3924  -16.1700
            7   C1x C    15.8173  -18.9700
            8   C1x C    17.0297  -18.2700
            9   C1x C    17.0297  -16.8700
            10  C1y C    15.8173  -16.1700
            11  O2a O    13.3924  -20.3698
            12  C1a C    12.1632  -21.0797
            13  X   Cl   13.3924  -14.7702
            14  N1c N    15.8173  -14.7700
            15  C1a C    17.0318  -14.0688
            16  C1a C    14.6069  -14.0712
            17  X   Cl   21.2100  -17.6400
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 1
            13   11  12 1
            14    6  13 1
            15   10  14 1
            16   14  15 1
            17   14  16 1
///
ENTRY       D02670                      Drug
NAME        Mazapertine succinate (USAN)
FORMULA     C26H35N3O2. C4H6O4
EXACT_MASS  539.2995
MOL_WEIGHT  539.663
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
EFFICACY    Antipsychotic
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 134208-18-7
            PubChem: 17396839
            LigandBox: D02670
ATOM        39
            1   O6a O    24.1500  -22.2600
            2   C6a C    25.4100  -21.5600
            3   C1b C    26.6000  -22.2600
            4   C1b C    27.7900  -21.5600
            5   C6a C    29.0500  -22.2600
            6   O6a O    30.2400  -21.5600
            7   O6a O    25.4100  -20.1600
            8   O6a O    29.0500  -23.6600
            9   C8x C    19.6000  -20.2300
            10  C8x C    19.6000  -18.8300
            11  C8x C    18.4100  -18.1300
            12  C8x C    17.1500  -18.8300
            13  C8y C    17.1500  -20.2300
            14  C8y C    18.4100  -20.9300
            15  N1y N    15.9600  -20.9300
            16  C1x C    14.7000  -20.2300
            17  C1x C    13.5100  -20.9300
            18  N1y N    13.5100  -22.3300
            19  C1x C    14.7000  -23.0300
            20  C1x C    15.9600  -22.3300
            21  C1b C    12.3200  -23.0300
            22  C8y C    11.0600  -22.3300
            23  C8x C    11.0600  -20.9300
            24  C8x C     9.8700  -20.2300
            25  C8x C     8.6800  -20.9300
            26  C8y C     8.6800  -22.3300
            27  C8x C     9.8700  -23.0300
            28  O2a O    18.4100  -22.3300
            29  C1c C    19.6000  -23.0300
            30  C1a C    20.7900  -22.3300
            31  C1a C    19.6000  -24.4300
            32  C5a C     7.4900  -23.0300
            33  C1x C     6.2300  -20.9300
            34  C1x C     5.0400  -20.2300
            35  C1x C     3.8500  -20.9300
            36  C1x C     3.8500  -22.3300
            37  C1x C     5.0400  -23.0300
            38  N1y N     6.2300  -22.3300
            39  O5a O     7.4900  -24.4300
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   15  20 1
            21   18  21 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   14  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   26  32 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   33  38 1
            40   32  38 1
            41   32  39 2
///
ENTRY       D02671                      Drug
NAME        Mesoridazine (USAN/INN);
            Lidanar (TN)
FORMULA     C21H26N2OS2
EXACT_MASS  386.1487
MOL_WEIGHT  386.5739
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C07143
            ATC code: N05AC03
            Chemical structure group: DG00883
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 5588-33-0
            PubChem: 17396840
            ChEBI: 6780
            LigandBox: D02671
            NIKKAJI: J8.016K
ATOM        26
            1   C8y C    20.5800  -18.6200
            2   N1y N    21.8400  -17.9200
            3   C8y C    20.5800  -20.0200
            4   C8x C    19.3900  -17.8500
            5   C8y C    23.0300  -18.6900
            6   C1b C    21.8400  -16.5200
            7   S2x S    21.7700  -20.7200
            8   C8x C    19.3200  -20.6500
            9   C8x C    18.1300  -18.5500
            10  C8y C    23.0300  -20.0900
            11  C8x C    24.2200  -17.9900
            12  C1b C    23.1000  -15.8900
            13  C8x C    18.1300  -19.9500
            14  C8x C    24.1500  -20.7900
            15  C8y C    25.4800  -18.6900
            16  C1y C    23.1000  -14.4900
            17  C8x C    25.4800  -20.0900
            18  C1x C    21.9100  -13.7200
            19  N1y N    24.3600  -13.7900
            20  C1x C    21.9100  -12.3200
            21  C1x C    24.3600  -12.3900
            22  C1x C    23.1700  -11.6900
            23  S4a S    26.7400  -18.0600
            24  C1a C    27.9300  -18.6900
            25  O3c O    26.7400  -16.6600
            26  C1a C    25.5500  -14.5600
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  10 1
            23    9  13 1
            24   15  17 1
            25   21  22 1
            26   15  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1
///
ENTRY       D02672                      Drug
NAME        Metiapine (USAN/INN)
FORMULA     C19H21N3S
EXACT_MASS  323.1456
MOL_WEIGHT  323.4551
EFFICACY    Antipsychotic
DBLINKS     CAS: 5800-19-1
            PubChem: 17396841
            LigandBox: D02672
            NIKKAJI: J8.069A
ATOM        23
            1   C2y C    31.9834  -16.4594
            2   C8y C    31.1413  -15.3498
            3   C8y C    31.4765  -13.9930
            4   S2x S    32.7375  -13.4149
            5   N2x N    33.3892  -16.4846
            6   C8y C    33.9911  -14.0372
            7   C8y C    34.2776  -15.4059
            8   C8x C    30.4694  -13.0246
            9   C8x C    29.1274  -13.4127
            10  C8y C    28.7922  -14.7695
            11  C8x C    29.7993  -15.7376
            12  C8x C    35.6088  -15.8430
            13  C8x C    36.6530  -14.9086
            14  C8x C    36.3666  -13.5399
            15  C8x C    35.0352  -13.1028
            16  C1a C    27.4274  -15.1639
            17  N1y N    31.3489  -17.7091
            18  C1x C    29.9473  -17.7091
            19  C1x C    29.2465  -18.9229
            20  N1y N    29.9473  -20.1369
            21  C1x C    31.3489  -20.1369
            22  C1x C    32.0497  -18.9229
            23  C1a C    29.2473  -21.3493
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
///
ENTRY       D02673                      Drug
NAME        Milipertine (USAN/INN)
FORMULA     C24H31N3O3
EXACT_MASS  409.2365
MOL_WEIGHT  409.5212
EFFICACY    Antipsychotic
DBLINKS     CAS: 24360-55-2
            PubChem: 17396842
            LigandBox: D02673
            NIKKAJI: J16.721E
ATOM        30
            1   C8x C    25.1300  -22.1200
            2   C8x C    25.1300  -20.7200
            3   C8x C    23.9400  -20.0200
            4   C8x C    22.6800  -20.7200
            5   C8y C    22.6800  -22.1200
            6   C8y C    23.9400  -22.8200
            7   N1y N    21.4900  -22.8200
            8   C1x C    20.3000  -22.1200
            9   C1x C    19.0400  -22.8200
            10  N1y N    19.0400  -24.2200
            11  C1x C    20.3000  -24.9200
            12  C1x C    21.4900  -24.2200
            13  C1b C    17.8500  -24.9200
            14  C1b C    16.5900  -24.2200
            15  O2a O    23.9400  -24.2200
            16  C1a C    25.2000  -24.9200
            17  C8y C    15.4000  -24.9200
            18  C8y C    11.9700  -23.3800
            19  C8y C    11.2700  -24.6400
            20  C8x C    11.9700  -25.8300
            21  C8y C    13.3700  -25.8300
            22  C8y C    14.0700  -24.6400
            23  C8x C    13.3700  -23.3800
            24  N4x N    14.2800  -26.8800
            25  C8y C    15.5400  -26.3200
            26  O2a O    11.2700  -22.1900
            27  C1a C     9.8700  -22.1900
            28  O2a O     9.8700  -24.6400
            29  C1a C     9.1000  -23.4500
            30  C1a C    16.7300  -27.0200
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16    6  15 1
            17   15  16 1
            18   14  17 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   25  17 2
            28   18  26 1
            29   26  27 1
            30   19  28 1
            31   28  29 1
            32   25  30 1
            33   17  22 1
///
ENTRY       D02674                      Drug
NAME        Naranol hydrochloride (USAN)
FORMULA     C18H21NO2. HCl
EXACT_MASS  319.1339
MOL_WEIGHT  319.8258
EFFICACY    Antipsychotic
DBLINKS     CAS: 34256-91-2
            PubChem: 17396843
            LigandBox: D02674
ATOM        22
            1   C8x C    12.9500  -13.2300
            2   C8y C    12.9500  -14.6300
            3   C8y C    14.1624  -15.3300
            4   C8y C    15.3749  -14.6300
            5   C8y C    15.3749  -13.2300
            6   C8x C    14.1624  -12.5300
            7   C1x C    16.5873  -15.3300
            8   C1y C    17.7997  -14.6300
            9   C1z C    17.7997  -13.2300
            10  O2x O    16.5873  -12.5300
            11  C1x C    19.0122  -15.3300
            12  N1y N    20.2246  -14.6300
            13  C1x C    20.2246  -13.2300
            14  C1y C    19.0122  -12.5300
            15  C8x C    11.7376  -15.3300
            16  C8x C    11.7376  -16.7300
            17  C8x C    12.9500  -17.4300
            18  C8x C    14.1624  -16.7300
            19  C1a C    19.0122  -11.1303
            20  C1a C    21.4411  -15.3323
            21  O1a O    17.7997  -11.6200
            22  X   Cl   25.9700  -13.8600
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    2  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21    3  18 1
            22   14  19 1
            23   12  20 1
            24    9  21 1
///
ENTRY       D02675                      Drug
NAME        Ocaperidone (USAN)
FORMULA     C24H25FN4O2
EXACT_MASS  420.1962
MOL_WEIGHT  420.4793
EFFICACY    Antipsychotic
COMMENT     Risperidone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
DBLINKS     CAS: 129029-23-8
            PubChem: 17396844
            ChEBI: 188525
            LigandBox: D02675
            NIKKAJI: J458.187C
ATOM        31
            1   C1x C    20.0200  -19.2500
            2   C1y C    20.0200  -20.6500
            3   C1x C    21.2324  -21.3500
            4   C1x C    22.4449  -20.6500
            5   N1y N    22.4449  -19.2500
            6   C1x C    21.2324  -18.5500
            7   C8y C    18.8076  -21.3500
            8   N5x N    17.6811  -20.5500
            9   O2x O    16.5762  -21.3759
            10  C8y C    17.0202  -22.6820
            11  C8y C    18.3995  -22.6633
            12  C8x C    16.3367  -23.9038
            13  C8y C    17.0531  -25.0366
            14  C8x C    18.4324  -25.0879
            15  C8x C    19.1159  -23.8661
            16  X   F    16.3517  -26.2556
            17  C1b C    23.6760  -18.5390
            18  C1b C    24.8812  -19.2347
            19  C8y C    26.0635  -18.5519
            20  C8y C    27.2575  -19.2412
            21  N4y N    28.4699  -18.5412
            22  C8y C    28.4699  -17.1412
            23  N5x N    27.2760  -16.4519
            24  C8y C    26.0635  -17.1519
            25  C1a C    24.8327  -16.4411
            26  O5x O    27.2576  -20.6497
            27  C8x C    29.6823  -19.2412
            28  C8x C    30.8948  -18.5412
            29  C8x C    30.8948  -17.1412
            30  C8y C    29.6824  -16.4412
            31  C1a C    29.6823  -15.0500
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   11  15 2
            18   13  16 1
            19    5  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 2
            28   24  25 1
            29   20  26 2
            30   21  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   22  30 1
            35   30  31 1
///
ENTRY       D02676                      Drug
NAME        Oxiperomide (USAN/INN)
FORMULA     C20H23N3O2
EXACT_MASS  337.179
MOL_WEIGHT  337.4155
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
EFFICACY    Antipsychotic, Dopamine receptor antagonist
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
INTERACTION  
DBLINKS     CAS: 5322-53-2
            PubChem: 17396845
            LigandBox: D02676
            NIKKAJI: J7.970G
ATOM        25
            1   C1x C    31.8965  -17.6625
            2   N1y N    31.8965  -19.0643
            3   C1x C    33.1106  -19.7653
            4   C1x C    34.3247  -19.0643
            5   C1y C    34.3247  -17.6625
            6   C1x C    33.1106  -16.9615
            7   N4y N    35.5429  -16.9592
            8   C8y C    36.8607  -17.3887
            9   C8y C    37.6741  -16.2694
            10  N4x N    36.8610  -15.1500
            11  C8y C    35.5451  -15.5773
            12  C8x C    37.4307  -18.6694
            13  C8x C    38.8250  -18.8162
            14  C8x C    39.6383  -17.6969
            15  C8x C    39.0683  -16.4162
            16  O5x O    34.3828  -14.7326
            17  C1b C    30.6627  -19.7654
            18  C1b C    29.4485  -19.0644
            19  O2a O    28.2344  -19.7654
            20  C8y C    27.0204  -19.0644
            21  C8x C    27.0204  -17.6626
            22  C8x C    25.8062  -16.9616
            23  C8x C    24.5921  -17.6626
            24  C8x C    24.5921  -19.0644
            25  C8x C    25.8062  -19.7654
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    9  15 1
            18   11  16 2
            19    2  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
///
ENTRY       D02677                      Drug
NAME        Pentiapine maleate (USAN)
FORMULA     C15H17N5S. C4H4O4
EXACT_MASS  415.1314
MOL_WEIGHT  415.4661
EFFICACY    Antipsychotic
COMMENT     Inhibition of dopamine release
DBLINKS     CAS: 81382-52-7
            PubChem: 17396846
            LigandBox: D02677
            NIKKAJI: J252.853C
ATOM        29
            1   C2b C    18.9430  -12.1419
            2   C2b C    20.6037  -12.1419
            3   C6a C    18.2511  -13.3404
            4   C6a C    21.2957  -13.3404
            5   O6a O    22.6794  -13.3404
            6   O6a O    16.8674  -13.3404
            7   O6a O    18.9336  -14.5221
            8   O6a O    20.6132  -14.5221
            9   C8y C    13.5734  -10.7194
            10  N4y N    12.7313   -9.6098
            11  C8y C    13.0665   -8.2530
            12  S2x S    14.3275   -7.6749
            13  N5x N    14.9792  -10.7446
            14  C8y C    15.5811   -8.2972
            15  C8y C    15.8676   -9.6659
            16  C8x C    17.1988  -10.1030
            17  C8x C    18.2430   -9.1686
            18  C8x C    17.9566   -7.7999
            19  C8x C    16.6252   -7.3628
            20  N1y N    12.9389  -11.9691
            21  C1x C    11.5373  -11.9691
            22  C1x C    10.8365  -13.1829
            23  N1y N    11.5373  -14.3969
            24  C1x C    12.9389  -14.3969
            25  C1x C    13.6397  -13.1829
            26  C1a C    10.8303  -15.6209
            27  N5x N    11.8797   -7.5149
            28  C8x C    10.8110   -8.4156
            29  C8x C    11.3373   -9.5702
BOND        31
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     4   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   14  19 2
            20    9  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1
            28   11  27 2
            29   27  28 1
            30   28  29 2
            31   10  29 1
///
ENTRY       D02678                      Drug
NAME        Pinoxepin hydrochloride (USAN)
FORMULA     C23H27ClN2O2. 2HCl
EXACT_MASS  470.1295
MOL_WEIGHT  471.8476
EFFICACY    Antipsychotic
DBLINKS     CAS: 14008-46-9
            PubChem: 17396847
            LigandBox: D02678
ATOM        30
            1   C2y C    29.7703  -17.5836
            2   C8y C    28.5092  -18.2141
            3   C8y C    31.0314  -18.2141
            4   C8y C    28.1589  -19.5453
            5   C8y C    31.3117  -19.6154
            6   C1x C    29.0697  -20.6663
            7   O2x O    30.4709  -20.6663
            8   C8x C    27.5139  -17.2278
            9   C8x C    26.1621  -17.5965
            10  C8x C    25.8118  -18.9277
            11  C8x C    26.8070  -19.9140
            12  C8x C    32.6390  -20.0644
            13  C8x C    33.6915  -19.1393
            14  C8y C    33.4113  -17.7381
            15  C8x C    32.0839  -17.2891
            16  C2b C    29.7703  -15.8323
            17  C1b C    30.9838  -15.1317
            18  X   Cl   34.4722  -16.8058
            19  C1b C    32.2105  -15.8403
            20  N1y N    33.4238  -15.1401
            21  C1x C    34.6021  -15.8207
            22  C1x C    35.8146  -15.1209
            23  N1y N    35.8149  -13.7209
            24  C1x C    34.6367  -13.0403
            25  C1x C    33.4241  -13.7401
            26  C1b C    37.0465  -13.0099
            27  C1b C    38.2508  -13.7054
            28  O1a O    39.4339  -13.0225
            29  X   Cl   39.0207  -18.5634
            30  X   Cl   39.0207  -18.5634
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    4  11 1
            13    5  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    3  15 1
            18    1  16 2
            19   16  17 1
            20   14  18 1
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
BRACKET     1    37.1700  -19.4600   37.1700  -17.5700
            1    40.0400  -17.5700   40.0400  -19.4600
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D02679                      Drug
NAME        Piperacetazine (USAN/INN);
            Quide (TN)
FORMULA     C24H30N2O2S
EXACT_MASS  410.2028
MOL_WEIGHT  410.5722
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 3819-00-9
            PubChem: 17396848
            LigandBox: D02679
            NIKKAJI: J8.263E
ATOM        29
            1   C8y C    20.7200  -18.0600
            2   C8y C    20.7200  -19.4600
            3   C8x C    21.9324  -20.1600
            4   C8x C    23.1449  -19.4600
            5   C8y C    23.1449  -18.0600
            6   C8x C    21.9324  -17.3600
            7   N1y N    19.5076  -17.3600
            8   C8y C    18.2951  -18.0600
            9   C8y C    18.2951  -19.4600
            10  S2x S    19.5076  -20.1600
            11  C8x C    17.0827  -17.3600
            12  C8x C    15.8703  -18.0600
            13  C8x C    15.8703  -19.4600
            14  C8x C    17.0827  -20.1600
            15  C1b C    19.5217  -15.9600
            16  C1b C    20.7299  -15.2528
            17  C1b C    20.7216  -13.8528
            18  N1y N    21.9298  -13.1456
            19  C1x C    23.1374  -13.8335
            20  C1x C    24.3457  -13.1264
            21  C1y C    24.3375  -11.7264
            22  C1x C    23.1300  -11.0386
            23  C1x C    21.9217  -11.7457
            24  C1b C    25.5724  -11.0600
            25  C1b C    26.7849  -11.7600
            26  O1a O    27.9973  -11.0600
            27  C5a C    24.3824  -17.3600
            28  C1a C    25.5949  -18.0600
            29  O5a O    24.3886  -15.9603
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30    5  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D02680                      Drug
NAME        Pipotiazine palmitate (USAN);
            Piportil depot (TN)
FORMULA     C40H63N3O4S2
EXACT_MASS  713.426
MOL_WEIGHT  714.0759
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AC04
            Chemical structure group: DG00884
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD1 [HSA:1812] [KO:K04144]
            HTR2A [HSA:3356] [KO:K04157]
            HTR1A [HSA:3350] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 37517-26-3
            PubChem: 17396849
            LigandBox: D02680
            NIKKAJI: J261.190B
ATOM        49
            1   C8x C    23.8870  -23.0370
            2   C8x C    25.0436  -22.3708
            3   C8y C    25.0436  -21.0316
            4   C8x C    23.8870  -20.3588
            5   C8y C    22.7236  -22.3708
            6   C8y C    22.7236  -21.0316
            7   N1y N    21.5630  -20.3588
            8   S2x S    21.5630  -23.0370
            9   C8y C    20.4022  -22.3708
            10  C8y C    20.4027  -21.0316
            11  C8x C    19.2424  -20.3584
            12  C8x C    18.0815  -21.0309
            13  C8x C    18.0811  -22.3701
            14  C8x C    19.2416  -23.0366
            15  C1b C    21.5595  -19.0264
            16  C1b C    22.7168  -18.3601
            17  C1b C    22.7168  -17.0277
            18  N1y N    23.8742  -16.3547
            19  C1x C    25.0334  -17.0250
            20  C1x C    26.1841  -16.3520
            21  C1y C    26.1825  -15.0155
            22  C1x C    25.0302  -14.3521
            23  C1x C    23.8726  -15.0183
            24  C1b C    27.3398  -14.3493
            25  C1b C    28.4973  -15.0089
            26  O7a O    29.6549  -14.3427
            27  C7a C    30.8122  -15.0021
            28  O6a O    30.8150  -16.3413
            29  S4a S    26.2048  -20.3596
            30  N1c N    27.3581  -21.0333
            31  C1a C    28.5193  -20.3613
            32  C1a C    27.3571  -22.3726
            33  O3c O    27.1447  -19.4099
            34  O3c O    25.2471  -19.4099
            35  C1b C    32.0222  -14.2972
            36  C1b C    33.2057  -14.9744
            37  C1b C    34.3937  -14.2821
            38  C1b C    35.5900  -14.9667
            39  C1b C    36.7715  -14.2783
            40  C1b C    37.9711  -14.9648
            41  C1b C    39.1510  -14.2775
            42  C1b C    40.3513  -14.9645
            43  C1b C    41.5309  -14.2774
            44  C1b C    42.7313  -14.9645
            45  C1b C    43.9110  -14.2775
            46  C1b C    45.1112  -14.9646
            47  C1b C    46.2911  -14.2776
            48  C1b C    47.4911  -14.9648
            49  C1a C    48.6712  -14.2778
BOND        52
            1    23  18 1
            2     1   2 2
            3    21  24 1
            4     2   3 1
            5    24  25 1
            6     9  10 2
            7    25  26 1
            8    10  11 1
            9    26  27 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   27  28 2
            14   14   9 1
            15    3  29 1
            16    5   6 2
            17   29  30 1
            18    7  15 1
            19   30  31 1
            20    6   7 1
            21   30  32 1
            22   15  16 1
            23   29  33 2
            24    7  10 1
            25   29  34 2
            26   16  17 1
            27    9   8 1
            28   17  18 1
            29    8   5 1
            30    3   4 2
            31    4   6 1
            32    5   1 1
            33   18  19 1
            34   19  20 1
            35   20  21 1
            36   21  22 1
            37   22  23 1
            38   27  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
///
ENTRY       D02681                      Drug
NAME        Piquindone hydrochloride (USAN)
FORMULA     C15H22N2O. 2H2O. HCl
EXACT_MASS  318.171
MOL_WEIGHT  318.8395
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
EFFICACY    Antipsychotic
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 83784-19-4
            PubChem: 17396850
            LigandBox: D02681
ATOM        21
            1   C1x C     9.4500  -15.4700
            2   N1y N     9.4500  -16.8700
            3   C1x C    10.6624  -17.5700
            4   C1y C    11.8749  -16.8700
            5   C1y C    11.8749  -15.4700
            6   C1x C    10.6624  -14.7700
            7   C5x C    13.0873  -17.5700
            8   C8y C    14.2997  -16.8700
            9   C8y C    14.2997  -15.4700
            10  C1x C    13.0873  -14.7700
            11  C8y C    15.6312  -17.3026
            12  C8y C    16.4541  -16.1700
            13  N4x N    15.6312  -15.0374
            14  O5x O    13.0873  -18.9700
            15  C1a C    17.8500  -16.1700
            16  C1b C    16.0579  -18.6164
            17  C1a C    17.4012  -18.9024
            18  C1a C     8.2376  -17.5700
            19  X   Cl   22.7500  -16.5200
            20  O0  O    27.8600  -16.5200
            21  O0  O    27.8600  -16.5200
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    7  14 2
            17   12  15 1
            18   11  16 1
            19   16  17 1
            20    2  18 1
BRACKET     1    25.4100  -17.5700   25.4100  -15.3300
            1    29.0500  -15.3300   29.0500  -17.5700
            1  2
  ORIGINAL  1   22
  REPEAT    1   23
///
ENTRY       D02682                      Drug
NAME        Remoxipride (USAN)
FORMULA     C16H23BrN2O3
EXACT_MASS  370.0892
MOL_WEIGHT  371.2694
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      ATC code: N05AL04
            Chemical structure group: DG00902
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 80125-14-0
            PubChem: 17396851
            LigandBox: D02682
            NIKKAJI: J138.394I
ATOM        22
            1   C8y C    13.7120  -16.4727
            2   C8x C    13.7120  -15.0665
            3   C8x C    14.9776  -14.3634
            4   C8y C    14.9776  -17.1758
            5   C8y C    16.1729  -16.4727
            6   C8y C    16.1729  -15.0665
            7   O2a O    17.3681  -14.3634
            8   C5a C    17.3681  -17.1758
            9   N1b N    18.6337  -16.4727
            10  C1b C    19.8290  -17.1758
            11  O5a O    17.3681  -18.5820
            12  C1a C    17.3681  -12.9572
            13  C1y C    21.0946  -16.5430
            14  N1y N    22.2195  -17.3164
            15  C1x C    23.3445  -16.4727
            16  C1x C    22.8523  -15.2071
            17  C1x C    21.5164  -15.2071
            18  C1b C    22.2195  -18.6523
            19  C1a C    23.4851  -19.3554
            20  O2a O    14.9949  -18.5819
            21  C1a C    13.7731  -19.3076
            22  X   Br   12.5212  -17.1732
BOND        23
            1     9   8 1
            2     8   5 1
            3     1   2 2
            4     2   3 1
            5    10   9 1
            6     3   6 2
            7     5   4 2
            8     4   1 1
            9     8  11 2
            10    5   6 1
            11    6   7 1
            12    7  12 1
            13   13  10 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
            19   14  18 1
            20   18  19 1
            21    4  20 1
            22   20  21 1
            23    1  22 1
///
ENTRY       D02683                      Drug
NAME        Remoxipride hydrochloride (USAN)
FORMULA     C16H23BrN2O3. HCl. H2O
EXACT_MASS  424.0764
MOL_WEIGHT  425.7456
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      ATC code: N05AL04
            Chemical structure group: DG00902
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 117591-79-4
            PubChem: 17396852
            LigandBox: D02683
            NIKKAJI: J2.194.809H
ATOM        24
            1   X   Cl   24.7219  -15.1553
            2   O0  O    25.0625  -17.1860
            3   C8y C    12.2671  -16.4735
            4   C8x C    12.2671  -15.0716
            5   C8x C    13.5289  -14.3706
            6   C8y C    13.5289  -17.1744
            7   C8y C    14.7205  -16.4735
            8   C8y C    14.7205  -15.0716
            9   O2a O    15.9121  -14.3706
            10  C5a C    15.9121  -17.1744
            11  N1b N    17.1739  -16.4735
            12  C1b C    18.3655  -17.1744
            13  O5a O    15.9121  -18.5763
            14  C1a C    15.9121  -12.9687
            15  C1y C    19.6272  -16.5436
            16  N1y N    20.7487  -17.3146
            17  C1x C    21.8703  -16.4735
            18  C1x C    21.3796  -15.2117
            19  C1x C    20.0478  -15.2117
            20  C1b C    20.7487  -18.6464
            21  C1a C    22.0806  -19.4175
            22  O2a O    13.5289  -18.5763
            23  C1a C    12.3372  -19.3474
            24  X   Br   11.0583  -17.1848
BOND        23
            1    11  10 1
            2    10   7 1
            3     3   4 2
            4     4   5 1
            5    12  11 1
            6     5   8 2
            7     7   6 2
            8     6   3 1
            9    10  13 2
            10    7   8 1
            11    8   9 1
            12    9  14 1
            13   15  12 1 #Down
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   15  19 1
            19   16  20 1
            20   20  21 1
            21    6  22 1
            22   22  23 1
            23    3  24 1
///
ENTRY       D02684                      Drug
NAME        Rimcazole hydrochloride (USAN)
FORMULA     C21H27N3. 2HCl
EXACT_MASS  393.1739
MOL_WEIGHT  394.3811
EFFICACY    Antipsychotic, Sigma receptor antagonist
TARGET      SIGMAR1 [HSA:10280] [KO:K20719]
DBLINKS     CAS: 75859-03-9
            PubChem: 17396853
            LigandBox: D02684
ATOM        26
            1   C8y C    12.8800  -18.2700
            2   C8y C    12.8800  -16.8700
            3   C8x C    11.6676  -16.1700
            4   C8x C    10.4551  -16.8700
            5   C8x C    10.4551  -18.2700
            6   C8x C    11.6676  -18.9700
            7   N4y N    14.2115  -18.7026
            8   C8y C    15.0344  -17.5700
            9   C8y C    14.2115  -16.4374
            10  C8x C    16.4267  -17.4237
            11  C8x C    16.9962  -16.1447
            12  C8x C    16.1732  -15.0121
            13  C8x C    14.7809  -15.1584
            14  C1b C    14.6403  -20.0222
            15  C1b C    15.9994  -20.3111
            16  C1b C    16.4318  -21.6411
            17  N1y N    17.8163  -21.9353
            18  C1x C    18.2449  -23.2531
            19  C1y C    19.6144  -23.5438
            20  N1x N    20.5509  -22.5031
            21  C1y C    20.1222  -21.1853
            22  C1x C    18.7527  -20.8946
            23  C1a C    21.0318  -20.1741
            24  C1a C    20.0390  -24.8494
            25  X   Cl   26.6700  -18.2000
            26  X   Cl   26.6700  -18.2000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16    7  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   21  23 1 #Up
            27   19  24 1 #Up
BRACKET     1    25.2000  -19.0400   25.2000  -17.1500
            1    27.5100  -17.1500   27.5100  -19.0400
            1  2
  ORIGINAL  1   25
  REPEAT    1   26
///
ENTRY       D02685                      Drug
NAME        Seperidol hydrochloride (USAN)
FORMULA     C22H23ClF4NO2. Cl
EXACT_MASS  479.1042
MOL_WEIGHT  480.3231
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
DBLINKS     CAS: 17230-87-4
            PubChem: 17396854
            LigandBox: D02685
ATOM        31
            1   C8x C    11.3400  -15.6800
            2   C8y C    11.3400  -17.0800
            3   C8x C    12.5524  -17.7800
            4   C8x C    13.7649  -17.0800
            5   C8y C    13.7649  -15.6800
            6   C8x C    12.5524  -14.9800
            7   C5a C    15.0024  -14.9800
            8   C1b C    16.2149  -15.6800
            9   C1b C    17.4273  -14.9800
            10  C1b C    18.6397  -15.6800
            11  N2y N    19.8522  -14.9800 #+
            12  O5a O    15.0086  -13.5803
            13  X   F    10.1276  -17.7800
            14  C1x C    21.0853  -15.6922
            15  C1x C    22.2979  -14.9924
            16  C1z C    22.2981  -13.5924
            17  C1x C    21.0650  -12.8802
            18  C1x C    19.8524  -13.5800
            19  C8y C    23.5399  -12.8756
            20  C8x C    24.7391  -13.5683
            21  C8y C    25.9517  -12.8685
            22  C8y C    25.9520  -11.4685
            23  C8x C    24.7527  -10.7758
            24  C8x C    23.5402  -11.4756
            25  X   Cl   27.1729  -10.7637
            26  O1a O    23.5105  -14.2924
            27  C1d C    27.1827  -13.5795
            28  X   F    28.3951  -14.2795
            29  X   F    27.8827  -12.3671
            30  X   F    26.4827  -14.7920
            31  X   Cl   19.6700  -11.4800 #-
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 2
            13    2  13 1
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   11  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   16  26 1
            29   21  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
///
ENTRY       D02686                      Drug
NAME        Setoperone (USAN/INN)
FORMULA     C21H24FN3O2S
EXACT_MASS  401.1573
MOL_WEIGHT  401.4976
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 86487-64-1
            PubChem: 17396855
            LigandBox: D02686
            NIKKAJI: J23.310B
ATOM        28
            1   C8x C    15.4000  -14.4200
            2   C8y C    15.4000  -15.8200
            3   C8x C    16.6124  -16.5200
            4   C8x C    17.8249  -15.8200
            5   C8y C    17.8249  -14.4200
            6   C8x C    16.6124  -13.7200
            7   C5a C    19.0624  -13.7200
            8   C1y C    20.2749  -14.4200
            9   C1x C    20.2749  -15.8198
            10  C1x C    21.4873  -16.5198
            11  N1y N    22.6997  -15.8198
            12  C1x C    22.6997  -14.4200
            13  C1x C    21.4873  -13.7200
            14  C1b C    23.8924  -16.5200
            15  C1b C    25.1049  -15.8200
            16  C8y C    26.3173  -16.5200
            17  C8y C    26.3173  -17.9200
            18  N5x N    27.5297  -18.6200
            19  C8y C    28.7422  -17.9200
            20  N4y N    28.7422  -16.5200
            21  C8y C    27.5297  -15.8200
            22  S2x S    30.0737  -18.3526
            23  C1x C    30.8966  -17.2200
            24  C1x C    30.0737  -16.0874
            25  O5x O    27.5297  -14.4201
            26  C1a C    25.1069  -18.6188
            27  O5a O    19.0686  -12.3203
            28  X   F    14.1876  -16.5200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   21  25 2
            29   17  26 1
            30    7  27 2
            31    2  28 1
///
ENTRY       D02687                      Drug
NAME        Tioperidone hydrochloride (USAN)
FORMULA     C25H32N4O2S. HCl
EXACT_MASS  488.2013
MOL_WEIGHT  489.0731
EFFICACY    Antipsychotic
COMMENT     Risperidone derivative
DBLINKS     CAS: 52618-68-5
            PubChem: 17396856
            LigandBox: D02687
            NIKKAJI: J244.395C
ATOM        33
            1   C1b C    17.1949  -11.4100
            2   C1b C    18.4073  -10.7100
            3   C1b C    19.6197  -11.4100
            4   N4y N    20.8173  -10.7185
            5   C8y C    22.0056  -11.4045
            6   C8y C    23.2180  -10.7045
            7   C8y C    23.2180   -9.3045
            8   N4x N    22.0297   -8.6185
            9   C8y C    20.8173   -9.3185
            10  O5x O    22.0057  -12.8098
            11  O5x O    19.5808   -8.6044
            12  C8x C    24.4304  -11.4045
            13  C8x C    25.6429  -10.7045
            14  C8x C    25.6429   -9.3045
            15  C8x C    24.4305   -8.6045
            16  C1b C    16.0014  -10.7207
            17  N1y N    14.8150  -11.4056
            18  C1x C    13.6234  -10.7173
            19  C1x C    12.4108  -11.4171
            20  N1y N    12.4106  -12.8171
            21  C1x C    13.6022  -13.5054
            22  C1x C    14.8148  -12.8056
            23  C8y C    11.1858  -13.5241
            24  C8y C     9.9781  -12.8267
            25  C8x C     8.7656  -13.5266
            26  C8x C     8.7654  -14.9266
            27  C8x C     9.9732  -15.6240
            28  C8x C    11.1857  -14.9241
            29  S2a S     9.9779  -11.4104
            30  C1b C     8.7895  -10.7242
            31  C1b C     8.7895   -9.3242
            32  C1a C     7.5942   -8.6337
            33  X   Cl   29.7500  -11.2000
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    5  10 2
            11    9  11 2
            12    6  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    7  15 2
            17    1  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
///
ENTRY       D02688                      Drug
NAME        Tiospirone hydrochloride (USAN)
FORMULA     C24H32N4O2S. HCl
EXACT_MASS  476.2013
MOL_WEIGHT  477.0624
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
EFFICACY    Antipsychotic
COMMENT     Buspirone derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
            HTR1A [HSA:3350] [KO:K04153]
            HTR6 [HSA:3362] [KO:K04162]
            SIGMAR1 [HSA:10280] [KO:K20719]
INTERACTION  
DBLINKS     CAS: 87691-92-7
            PubChem: 17396857
            LigandBox: D02688
            NIKKAJI: J400.143E
ATOM        32
            1   C1x C    12.3110  -16.5074
            2   N1y N    12.3110  -17.9064
            3   C1x C    13.5001  -18.6058
            4   C1x C    14.7591  -17.9064
            5   N1y N    14.7591  -16.5074
            6   C1x C    13.5001  -15.8080
            7   C8y C    11.1220  -18.6058
            8   C8y C     9.8629  -18.0462
            9   C8y C     8.8837  -19.0954
            10  S2x S     9.5832  -20.2845
            11  N5x N    10.9821  -20.0047
            12  C8x C     9.3733  -16.7173
            13  C8x C     8.0443  -16.4375
            14  C8x C     7.1351  -17.4167
            15  C8x C     7.5547  -18.7457
            16  C1b C    15.9482  -15.8080
            17  C1b C    17.2072  -16.5074
            18  C1b C    18.3963  -15.8080
            19  C1b C    19.5854  -16.5074
            20  N1y N    20.8444  -15.8080
            21  C5x C    22.0335  -16.5074
            22  C1x C    23.2925  -15.8080
            23  C1z C    23.2915  -14.4109
            24  C1x C    22.0335  -13.7096
            25  C5x C    20.8444  -14.4091
            26  C1x C    24.6010  -14.8392
            27  C1x C    25.4682  -13.6957
            28  C1x C    24.6512  -12.5841
            29  C1x C    23.2881  -13.0050
            30  O5x O    19.6456  -13.7234
            31  O5x O    22.0159  -17.9196
            32  X   Cl   24.7572  -19.3774
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    9  15 1
            18    5  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   23  29 1
            34   25  30 2
            35   21  31 2
///
ENTRY       D02689                      Drug
NAME        Ramelteon (JAN/USAN/INN);
            Rozerem (TN)
FORMULA     C16H21NO2
EXACT_MASS  259.1572
MOL_WEIGHT  259.3434
CLASS       Neuropsychiatric agent
             DG01589  Melatonin receptor agonist
             DG03202  Hypnotic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Therapeutic category: 1190
            ATC code: N05CH02
            Product: D02689<JP/US>
EFFICACY    Hypnotic, Melatonin receptor agonist
  DISEASE   Insomnia [DS:H01609]
COMMENT     Treatment of sleep disorders
TARGET      MTNR1 [HSA:4543 4544] [KO:K04285 K04286]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 196597-26-9
            PubChem: 17396858
            PDB-CCD: JEV
            LigandBox: D02689
ATOM        19
            1   C8y C    20.8600  -14.7700
            2   C8x C    20.8600  -16.1700
            3   C8x C    22.0724  -16.8700
            4   C8y C    23.2849  -16.1700
            5   C8y C    23.2849  -14.7700
            6   C8y C    22.0724  -14.0700
            7   C1x C    21.7814  -12.7006
            8   C1x C    20.3890  -12.5542
            9   O2x O    19.8196  -13.8332
            10  C1x C    24.6164  -16.6026
            11  C1x C    25.4393  -15.4700
            12  C1y C    24.6164  -14.3374
            13  C1b C    25.0475  -13.0106
            14  C1b C    26.2724  -12.3200
            15  N1b N    27.4849  -13.0200
            16  C5a C    28.6973  -12.3200
            17  C1b C    29.9097  -13.0200
            18  C1a C    31.1222  -12.3200
            19  O5a O    28.6973  -10.9200
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    1   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14    5  12 1
            15   12  13 1 #Down
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   16  19 2
///
ENTRY       D02690                      Drug
NAME        Cholestyramine resin (USP);
            Colestyramine (JAN/INN);
            Questran (TN)
FORMULA     (C12H18N. Cl)n
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      Therapeutic category: 2189 3929
            ATC code: C10AC01
            Product: D02690<JP/US>
EFFICACY    Antihyperlipidemic, Bile acid sequestrant, Remover (active metabolite of leflunomide)
  DISEASE   Hypercholesterolemia [DS:H01635]
COMMENT     Bile acid-binding resin, anion exchange resin
TARGET      Bile acid [CPD:C01558]
INTERACTION  
DBLINKS     CAS: 11041-12-6
            PubChem: 17396859
            NIKKAJI: J427.997B
ATOM        16
            1   C8x C    13.0200  -12.8100
            2   C8x C    13.0200  -14.2100
            3   C8y C    14.2324  -14.9100
            4   C8x C    15.4449  -14.2100
            5   C8x C    15.4449  -12.8100
            6   C8y C    14.2324  -12.1100
            7   C1b C    14.2324  -10.7102
            8   C1a C    15.4280  -10.0198
            9   C1b C    14.2324  -16.3098
            10  N1d N    15.4280  -17.0002 #+
            11  C1a C    16.6405  -17.7002
            12  C1a C    14.7171  -18.2321
            13  C1a C    16.1165  -15.8072
            14  Z   *     9.7832   -9.5803
            15  Z   *    20.0452  -11.2652
            16  X   Cl   12.3900  -16.5200 #-
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    7  14 1
            15    8  15 1
BRACKET     1    11.2700  -19.1800   11.2700   -9.3100
            1    18.6900   -9.3100   18.6900  -19.1800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  16
  REPEAT    1 
///
ENTRY       D02691                      Drug
NAME        Somatropin (USP/INN);
            Somatropin (genetical recombination) (JAN);
            Human growth hormone (JAN);
            Asellacrin (TN);
            Humatrope (TN);
            Nutropin (TN);
            Omnitrope (TN)
FORMULA     C990H1528N262O300S7
EXACT_MASS  22111.0409
MOL_WEIGHT  22124.7557
SEQUENCE    FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT SLCFSESIPT
            PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS LVYGASDSNV YDLLKDLEEG
            IQTLMGRLED GSPRTGQIFK QTYSKFDTNS HNDDALLKNY GLLYCFRKDM DKVETFLRIV
            QCRSVEGSCG F
            (Disulfide bridge: 53-165, 182-189)
  TYPE      Peptide
CLASS       Hormonal agent
             DG03170  Growth hormone receptor agonist
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
REMARK      Therapeutic category: 2412
            ATC code: H01AC01
            Product: D02691<JP/US>
EFFICACY    Growth hormone (GH) receptor agonist
  DISEASE   HIV patient [DS:H01563]
            Growth hormone deficiency [DS:H00254]
COMMENT     human growth hormone derivative
TARGET      GHR [HSA:2690] [KO:K05080]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
DBLINKS     CAS: 12629-01-5
            PubChem: 17396860
            NIKKAJI: J246.949I
///
ENTRY       D02692                      Drug
NAME        Menotropins (USAN);
            Human menopausal gonadotrophin (JP18);
            Gonadoryl (JAN);
            Humegon (TN)
REMARK      Therapeutic category: 2413
            ATC code: G03GA02
            Chemical structure group: DG00472
            Product (DG00472): D02692<JP> D06459<JP>
EFFICACY    Ovulation inducing agent, Luteinizing hormone/choriogonadotropin receptor agonist, Follicle stimulating hormone receptor agonist
COMMENT     An extract of human post-menopausal urine containing both FSH (Follicle Stimulating Hormone; CAS 9002-68-0) and LH (Luteinising hormone; CAS 9002-67-9)
TARGET      LHCGR [HSA:3973] [KO:K04248]
            FSHR [HSA:2492] [KO:K04247]
INTERACTION  
DBLINKS     CAS: 61489-71-2
            PubChem: 47205812
///
ENTRY       D02693                      Drug
NAME        Devazepide (USAN/INN);
            L 364718
FORMULA     C25H20N4O2
EXACT_MASS  408.1586
MOL_WEIGHT  408.4519
REMARK      Same as: C11710
EFFICACY    Prokinetic, Cholecystokinin receptor antagonist
TARGET      CCKAR [HSA:886] [KO:K04194]
DBLINKS     CAS: 103420-77-5
            PubChem: 17396861
            ChEBI: 4460
            PDB-CCD: 1OZ
            LigandBox: D02693
            NIKKAJI: J273.248C
ATOM        31
            1   C2y C    20.4334  -14.8494
            2   C8y C    19.5913  -13.7398
            3   C8y C    19.9265  -12.3830
            4   N1y N    21.1875  -11.8049
            5   N2x N    21.8392  -14.8746
            6   C5x C    22.4411  -12.4272
            7   C1y C    22.7276  -13.7959
            8   C8x C    18.9194  -11.4146
            9   C8x C    17.5774  -11.8027
            10  C8x C    17.2422  -13.1595
            11  C8x C    18.2493  -14.1276
            12  C8y C    19.7989  -16.0991
            13  C8x C    18.3973  -16.0991
            14  C1a C    21.2092  -10.4300
            15  C8x C    17.6973  -17.3116
            16  C8x C    18.3973  -18.5240
            17  C8x C    19.7989  -18.5240
            18  C8x C    20.4989  -17.3116
            19  N1b N    23.9401  -14.4959
            20  C5a C    25.1525  -13.7959
            21  O5x O    23.5503  -11.5695
            22  C8y C    26.3454  -14.4848
            23  O5a O    25.1527  -12.3902
            24  N4x N    26.3263  -15.8918
            25  C8y C    27.6516  -16.3430
            26  C8y C    28.4903  -15.2220
            27  C8x C    27.6833  -14.0780
            28  C8x C    29.8903  -15.2220
            29  C8x C    30.5766  -16.4101
            30  C8x C    29.8930  -17.5942
            31  C8x C    28.4902  -17.5943
BOND        35
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 1
            15    4  14 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 2
            21    7  19 1 #Up
            22   19  20 1
            23    6  21 2
            24   20  22 1
            25   20  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 2
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  25 2
///
ENTRY       D02694                      Drug
NAME        Tifluadom (INN)
FORMULA     C22H20FN3OS
EXACT_MASS  393.1311
MOL_WEIGHT  393.4771
REMARK      Same as: C11797
EFFICACY    Analgesic
DBLINKS     CAS: 83386-35-0
            PubChem: 17396862
            ChEBI: 9591
            LigandBox: D02694
            NIKKAJI: J33.075B
ATOM        28
            1   C8y C    28.2100  -15.3300
            2   N1y N    29.4700  -14.7700
            3   C1y C    30.7300  -15.4000
            4   C1x C    31.0100  -16.7300
            5   C8y C    27.8600  -16.7300
            6   N2x N    30.1700  -17.8500
            7   C2y C    28.7700  -17.8500
            8   C8x C    27.1600  -14.4200
            9   C8x C    25.8300  -14.8400
            10  C8x C    25.5500  -16.1700
            11  C8x C    26.5300  -17.1500
            12  C8y C    28.1400  -19.1100
            13  C8x C    26.7400  -19.1100
            14  C8x C    26.0400  -20.3000
            15  C8x C    26.7400  -21.5600
            16  C8x C    28.1400  -21.5600
            17  C8y C    28.8400  -20.3000
            18  X   F    30.2400  -20.3000
            19  C1a C    29.4700  -13.3700
            20  C1b C    31.9200  -14.7000
            21  N1b N    33.1800  -15.4000
            22  C5a C    34.3700  -14.7000
            23  C8y C    35.5600  -15.4000
            24  O5a O    34.3700  -13.3000
            25  C8x C    35.5600  -16.8000
            26  S2x S    36.8900  -17.2200
            27  C8x C    37.7300  -16.1000
            28  C8x C    36.8900  -14.9800
BOND        31
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21    2  19 1
            22    3  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D02696                      Drug
NAME        Talampanel (INN)
FORMULA     C19H19N3O3
EXACT_MASS  337.1426
MOL_WEIGHT  337.3725
REMARK      Same as: C13670
EFFICACY    Antiepileptic, AMPA receptor antagonist
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
DBLINKS     CAS: 161832-65-1
            PubChem: 17396863
            ChEBI: 34992
            LigandBox: D02696
ATOM        25
            1   C8y C    21.4109  -15.2870
            2   C1x C    22.6746  -14.6939
            3   C1y C    23.9342  -15.3064
            4   N1y N    24.2367  -16.6632
            5   C8y C    21.0920  -16.6593
            6   N2x N    23.3645  -17.7615
            7   C2y C    21.9631  -17.7557
            8   C8x C    20.3884  -14.3307
            9   C8y C    19.0491  -14.7381
            10  C8y C    18.7302  -16.1104
            11  C8x C    19.7527  -17.0666
            12  C8y C    21.3457  -19.0275
            13  C8x C    19.9429  -19.0212
            14  C8x C    19.2363  -20.2297
            15  C8y C    19.9296  -21.4460
            16  C8x C    21.3295  -21.4536
            17  C8x C    22.0361  -20.2451
            18  O2x O    17.8424  -14.0106
            19  C1x C    16.7777  -14.9335
            20  O2x O    17.3264  -16.2311
            21  N1a N    19.2398  -22.6258
            22  C1a C    25.0246  -14.4447
            23  C5a C    25.4320  -17.3593
            24  C1a C    26.6445  -16.6593
            25  O5a O    25.4294  -18.7592
BOND        28
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   10  20 1
            24   15  21 1
            25    3  22 1 #Up
            26    4  23 1
            27   23  24 1
            28   23  25 2
///
ENTRY       D02697                      Drug
NAME        Valrubicin (USP/INN);
            Valstar (TN)
FORMULA     C34H36F3NO13
EXACT_MASS  723.2139
MOL_WEIGHT  723.6438
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
REMARK      ATC code: L01DB09
            Product: D02697<US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Carcinoma in situ of the urinary bladder [DS:H00022]
COMMENT     Anthracyclines
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 56124-62-0
            PubChem: 17396864
            LigandBox: D02697
            NIKKAJI: J86.660A
ATOM        51
            1   C8x C     8.9927  -12.3374
            2   C8x C     8.9927  -13.7394
            3   C8y C    10.1844  -14.4404
            4   C8y C    11.4462  -13.7394
            5   C8y C    11.4462  -12.3374
            6   C8x C    10.1844  -11.6365
            7   C5x C    12.6379  -14.4404
            8   C8y C    13.8295  -13.7394
            9   C8y C    13.8295  -12.3374
            10  C5x C    12.6379  -11.6365
            11  C8y C    15.0914  -14.4404
            12  C8y C    16.2830  -13.7394
            13  C8y C    16.2830  -12.3374
            14  C8y C    15.0914  -11.6365
            15  C1y C    17.4747  -14.4404
            16  C1x C    18.7364  -13.7394
            17  C1z C    18.7364  -12.3374
            18  C1x C    17.4747  -11.6365
            19  O2a O    10.1844  -15.8424
            20  C1a C     8.9927  -16.5433
            21  O5x O    12.6379  -15.8424
            22  O5x O    12.6379  -10.2344
            23  O1a O    15.0914  -10.2344
            24  O1a O    15.0914  -15.8424
            25  O2a O    17.4747  -15.8424
            26  C1y C    18.6663  -16.5433
            27  C5a C    19.9282  -11.6365
            28  C1b C    21.1198  -12.3374
            29  O7a O    22.3115  -11.6365
            30  O5a O    19.9282  -10.2344
            31  O1a O    19.9282  -13.0384
            32  C1x C    18.6663  -17.9454
            33  C1y C    19.9282  -18.6463
            34  C1y C    21.1198  -17.9454
            35  C1y C    21.1198  -16.5433
            36  O2x O    19.9282  -15.8424
            37  N1b N    19.9282  -20.0483
            38  C1a C    22.3115  -15.8424
            39  O1a O    22.3115  -18.6463
            40  C7a C    23.5238  -12.3233
            41  C1b C    24.7048  -11.6284
            42  C1b C    25.9126  -12.3128
            43  C1b C    27.1361  -11.5926
            44  C1a C    28.3458  -12.2772
            45  O6a O    23.4655  -13.7365
            46  C5a C    18.7097  -20.7518
            47  C1d C    17.5074  -20.0575
            48  O5a O    18.7098  -22.1473
            49  X   F    16.2935  -19.3567
            50  X   F    18.2209  -18.8212
            51  X   F    16.8199  -21.2491
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up
            44   29  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   40  45 2
            50   37  46 1
            51   46  47 1
            52   46  48 2
            53   47  49 1
            54   47  50 1
            55   47  51 1
///
ENTRY       D02698                      Drug
NAME        Teniposide (USP/INN);
            Vumon (TN)
FORMULA     C32H32O13S
EXACT_MASS  656.1564
MOL_WEIGHT  656.6537
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Same as: C11153
            ATC code: L01CB02
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Acute lymphoblastic leukemia [DS:H00001 H00002]
COMMENT     Podophyllotoxin [DR:D05529] derivative
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 29767-20-2
            PubChem: 17396865
            ChEBI: 75988
            PDB-CCD: 9TP
            LigandBox: D02698
            NIKKAJI: J4.519E
ATOM        46
            1   O2a O    27.5800  -17.1500
            2   C8x C    25.1300  -21.3500
            3   C8x C    25.1300  -18.5500
            4   C8y C    23.9400  -20.6500
            5   C8y C    23.9400  -19.2500
            6   O2x O    22.6100  -18.8300
            7   C1x C    21.7700  -19.9500
            8   O2x O    22.6100  -21.0700
            9   C8y C    26.3200  -19.2500
            10  C8y C    26.3200  -20.6500
            11  C1y C    27.5100  -21.3500
            12  C1y C    27.5800  -18.5500
            13  C1y C    28.7700  -19.2500
            14  C1y C    28.7700  -20.6500
            15  O7x O    30.9400  -19.9500
            16  O6a O    30.5200  -22.4700
            17  C1x C    30.1000  -18.8300
            18  C7x C    30.1000  -21.1400
            19  C8y C    27.5100  -22.7500
            20  C8x C    26.3200  -23.4500
            21  C8y C    26.3200  -24.7800
            22  C8y C    27.5100  -25.5500
            23  C8y C    28.7000  -24.8500
            24  C8x C    28.7700  -23.4500
            25  O2a O    29.9600  -25.5500
            26  O2a O    25.1300  -25.4800
            27  C1a C    31.1500  -24.8500
            28  C1a C    23.9400  -24.7800
            29  O1a O    27.5100  -26.8800
            30  C1y C    25.0600  -14.2800
            31  C1y C    26.2500  -14.9100
            32  C1y C    26.2500  -16.3100
            33  O2x O    25.0600  -17.0100
            34  O1a O    25.0600  -12.8800
            35  O1a O    27.4400  -14.2100
            36  C1y C    23.8000  -14.9800
            37  C1y C    23.8000  -16.3800
            38  C1x C    22.6100  -17.0800
            39  O2x O    21.4200  -16.3800
            40  C1y C    21.4200  -14.9800
            41  O2x O    22.6100  -14.2800
            42  C8y C    20.2300  -14.2800
            43  S2x S    18.9700  -14.9100
            44  C8x C    17.9900  -13.8600
            45  C8x C    18.6900  -12.6700
            46  C8x C    20.0900  -12.9500
BOND        53
            1    15  17 1
            2    18  16 2
            3    12   1 1 #Up
            4    13  17 1
            5    14  18 1
            6    11  19 1 #Down
            7     4   2 2
            8     2  10 1
            9     9   3 1
            10    3   5 2
            11   19  20 2
            12   20  21 1
            13   21  22 2
            14   22  23 1
            15   23  24 2
            16   24  19 1
            17   23  25 1
            18   21  26 1
            19   25  27 1
            20   26  28 1
            21    4   5 1
            22   22  29 1
            23    5   6 1
            24    6   7 1
            25    7   8 1
            26    8   4 1
            27    9  10 2
            28   10  11 1
            29   11  14 1
            30   13  12 1
            31   12   9 1
            32   13  14 1
            33   18  15 1
            34   31  35 1 #Up
            35   40  42 1
            36   30  31 1
            37   31  32 1
            38   32  33 1
            39   33  37 1
            40   30  34 1 #Down
            41   36  30 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   43  44 1
            47   40  41 1
            48   41  36 1
            49   42  43 1
            50   44  45 2
            51   45  46 1
            52   46  42 2
            53    1  32 1 #Down
///
ENTRY       D02699                      Drug
NAME        Thiazesim hydrochloride (USAN);
            Altinil (TN)
FORMULA     C19H22N2OS. HCl
EXACT_MASS  362.122
MOL_WEIGHT  362.9167
EFFICACY    Antidepressant
DBLINKS     CAS: 3122-01-8
            PubChem: 17396866
            LigandBox: D02699
ATOM        24
            1   C1y C    14.9034  -15.2694
            2   C1x C    14.0613  -14.1598
            3   C5x C    14.3965  -12.8030
            4   N1y N    15.6575  -12.2249
            5   S2x S    16.3092  -15.2946
            6   C8y C    16.9111  -12.8472
            7   C8y C    17.1976  -14.2159
            8   O5x O    13.3894  -11.8346
            9   C8x C    18.5288  -14.6530
            10  C8x C    19.5730  -13.7186
            11  C8x C    19.2866  -12.3499
            12  C8x C    17.9552  -11.9128
            13  C8y C    14.2689  -16.5191
            14  C8x C    12.8673  -16.5191
            15  C8x C    12.1673  -17.7316
            16  C8x C    12.8673  -18.9440
            17  C8x C    14.2689  -18.9440
            18  C8x C    14.9689  -17.7316
            19  C1b C    15.6575   -9.8449
            20  C1b C    16.8755   -9.1415
            21  N1c N    18.0961   -9.8458
            22  C1a C    19.3226   -9.1367
            23  C1a C    18.0961  -11.2696
            24  X   Cl   21.7000  -15.3300
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    6  12 2
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    4  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
///
ENTRY       D02700                      Drug
NAME        Taclamine hydrochloride (USAN)
FORMULA     C21H23N. HCl
EXACT_MASS  325.1597
MOL_WEIGHT  325.875
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 34061-34-2
            PubChem: 17396867
            LigandBox: D02700
ATOM        23
            1   C1x C    41.6952   -9.6373
            2   C8y C    40.8508   -8.5247
            3   C8y C    41.1869   -7.1642
            4   C1y C    42.4514   -6.5845
            5   C1x C    43.1048   -9.6626
            6   C8y C    43.7083   -7.2085
            7   C8y C    43.9956   -8.5810
            8   C8x C    40.1770   -6.1931
            9   C8x C    38.8314   -6.5823
            10  C8x C    38.4953   -7.9428
            11  C8x C    39.5051   -8.9136
            12  C8x C    45.3304   -9.0193
            13  C8x C    46.3775   -8.0823
            14  C8x C    46.0904   -6.7098
            15  C8y C    44.7553   -6.2715
            16  C1x C    42.4031   -5.2058
            17  N1y N    43.6304   -4.5228
            18  C1y C    44.8020   -5.2242
            19  C1x C    46.0275   -4.5423
            20  C1x C    46.0496   -3.1703
            21  C1x C    43.5817   -3.1506
            22  C1x C    44.7890   -2.3951
            23  X   Cl   49.3526   -7.8029
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   18  15 1
            24   17  21 1
            25   21  22 1
            26   22  20 1
///
ENTRY       D02701                      Drug
NAME        Talniflumate (USAN/INN);
            Somalgen (TN)
FORMULA     C21H13F3N2O4
EXACT_MASS  414.0827
MOL_WEIGHT  414.3341
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Anilinonicotinic acid derivative
DBLINKS     CAS: 66898-62-2
            PubChem: 17396868
            LigandBox: D02701
            NIKKAJI: J19.136A
ATOM        30
            1   C8x C     9.7300  -23.1700
            2   C8x C     9.7300  -24.5700
            3   C8x C    10.9424  -25.2700
            4   N5x N    12.1549  -24.5700
            5   C8y C    12.1549  -23.1700
            6   C8y C    10.9424  -22.4700
            7   N1b N    13.3860  -22.4590
            8   C8y C    14.5912  -23.1547
            9   C8x C    14.5916  -24.5696
            10  C8x C    15.8042  -25.2693
            11  C8x C    17.0165  -24.5689
            12  C8y C    17.0160  -23.1539
            13  C8x C    15.8034  -22.4543
            14  C1d C    18.2285  -22.4539
            15  X   F    17.5285  -21.2415
            16  X   F    18.9285  -23.6664
            17  X   F    19.4409  -21.7539
            18  C7a C    10.9424  -21.0700
            19  O7a O    12.1379  -20.3796
            20  O6a O     9.7133  -20.3602
            21  C1y C    12.1379  -18.9796
            22  C8y C    13.2565  -18.1666
            23  C8y C    12.8289  -16.8515
            24  C7x C    11.4460  -16.8518
            25  O7x O    11.0190  -18.1670
            26  C8x C    14.6260  -18.4573
            27  C8x C    15.5625  -17.4167
            28  C8x C    15.1349  -16.1016
            29  C8x C    13.7655  -15.8109
            30  O6a O    10.6437  -15.7472
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    6  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   21  25 1
            28   22  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   23  29 2
            33   24  30 2
///
ENTRY       D02702                      Drug
NAME        Talibegron hydrochloride (USAN)
FORMULA     C18H21NO4. HCl
EXACT_MASS  351.1237
MOL_WEIGHT  351.8246
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
            Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Antiobesity (veterinary), beta3-Adrenergic receptor agonist
COMMENT     Treatment of obesity in dogs and cats
TARGET      ADRB3 [HSA:155] [KO:K04143]
INTERACTION  
DBLINKS     CAS: 178600-17-4
            PubChem: 17396869
            LigandBox: D02702
ATOM        24
            1   C8x C    15.1200  -22.4700
            2   C8x C    15.1200  -21.0700
            3   C8x C    16.3100  -20.3700
            4   C8x C    17.5700  -21.0700
            5   C8y C    17.5700  -22.4700
            6   C8x C    16.3100  -23.1700
            7   C1c C    18.7600  -23.1700
            8   C1b C    20.0200  -22.4700
            9   N1b N    21.2100  -23.1700
            10  C1b C    22.4000  -22.4700
            11  C1b C    23.6600  -23.1700
            12  O2a O    24.8500  -22.4700
            13  C8y C    26.0400  -23.1700
            14  O1a O    18.7600  -24.5700
            15  C8x C    27.3000  -22.4700
            16  C8x C    28.4900  -23.1700
            17  C8y C    28.4900  -24.5700
            18  C8x C    27.3000  -25.2700
            19  C8x C    26.0400  -24.5700
            20  C1b C    29.6800  -25.2700
            21  C6a C    30.9400  -24.5700
            22  O6a O    32.1300  -25.2700
            23  O6a O    30.9400  -23.1700
            24  X   Cl   27.3700  -27.3000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 1 #Down
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   13  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D02703                      Drug
NAME        Tametraline hydrochloride (USAN)
FORMULA     C17H19N. HCl
EXACT_MASS  273.1284
MOL_WEIGHT  273.8004
EFFICACY    Antidepressant
DBLINKS     CAS: 52760-47-1
            PubChem: 17396870
            LigandBox: D02703
            NIKKAJI: J244.392I
ATOM        19
            1   C8x C    22.6814  -14.9813
            2   C8x C    22.6814  -16.3815
            3   C8x C    23.8939  -17.0815
            4   C8y C    25.1065  -16.3815
            5   C8y C    25.1065  -14.9813
            6   C8x C    23.8939  -14.2813
            7   C1y C    26.3190  -17.0815
            8   C1x C    27.5315  -16.3815
            9   C1x C    27.5315  -14.9813
            10  C1y C    26.3190  -14.2813
            11  N1b N    26.3190  -12.8812
            12  C1a C    27.5336  -12.1799
            13  C8y C    26.3190  -18.4800
            14  C8x C    25.1073  -19.1796
            15  C8x C    25.1073  -20.5796
            16  C8x C    26.3197  -21.2796
            17  C8x C    27.5314  -20.5800
            18  C8x C    27.5314  -19.1800
            19  X   Cl   29.8220  -16.8715
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Down
            13   11  12 1
            14    7  13 1 #Up
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
///
ENTRY       D02704                      Drug
NAME        Tampramine fumarate (USAN)
FORMULA     C23H24N4. C4H4O4
EXACT_MASS  472.2111
MOL_WEIGHT  472.5356
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Antidepressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 83166-18-1
            PubChem: 17396871
            LigandBox: D02704
            NIKKAJI: J400.133H
ATOM        35
            1   C6a C    19.7917   -8.6332
            2   C2b C    20.9896   -9.3277
            3   O6a O    18.5938   -9.3277
            4   O6a O    19.7917   -7.2502
            5   C2b C    22.1932   -8.6332
            6   C6a C    23.3911   -9.3277
            7   O6a O    24.5890   -8.6332
            8   O6a O    23.3911  -10.7108
            9   C2y C    12.0334   -8.8294
            10  C8y C    11.1913   -7.7198
            11  C8y C    11.5265   -6.3630
            12  N1y N    12.7875   -5.7849
            13  N2x N    13.4392   -8.8546
            14  C8y C    14.0411   -6.4072
            15  C8y C    14.3276   -7.7759
            16  C8x C    10.5194   -5.3946
            17  C8x C     9.1774   -5.7827
            18  C8x C     8.8422   -7.1395
            19  C8x C     9.8493   -8.1076
            20  C8x C    15.6588   -8.2130
            21  C8x C    16.7030   -7.2786
            22  C8x C    16.4166   -5.9099
            23  N5x N    15.0852   -5.4728
            24  C8y C    11.3989  -10.0791
            25  C8x C     9.9973  -10.0791
            26  C8x C     9.2973  -11.2915
            27  C8x C     9.9973  -12.5040
            28  C8x C    11.3989  -12.5040
            29  C8x C    12.0989  -11.2915
            30  C1b C    12.7875   -4.3849
            31  C1b C    14.0055   -3.6815
            32  C1b C    15.2261   -4.3858
            33  N1c N    16.4526   -3.6767
            34  C1a C    17.6777   -4.3828
            35  C1a C    16.4516   -2.3100
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25    9  24 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   24  29 2
            32   12  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 1
///
ENTRY       D02705                      Drug
NAME        Alprostadil alfadex (JP18);
            Tandetron (TN);
            Caverject (TN)
FORMULA     (C36H60O30)x. C20H34O5
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
REMARK      Therapeutic category: 2190 2699
            ATC code: C01EA01 G04BE01
            Chemical structure group: DG00239
            Product (DG00239): D00180<JP/US> D02705<JP>
EFFICACY    Anti-ulcerative (skin), Vasodilator, Prostaglandin E1 receptor agonist
COMMENT     Prostaglandin derivative
            alpha-Cyclodextrin inclusion agent
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     PubChem: 17396872
            LigandBox: D02705
ATOM        91
            1   C1y C     7.9030  -14.4151
            2   C1y C     7.8970  -15.8249
            3   C5x C     6.5630  -13.9840
            4   C1b C     9.1147  -13.7101
            5   C1y C     6.5804  -16.2560
            6   C2b C     9.1147  -16.5183
            7   C1x C     5.7415  -15.1257
            8   O5x O     6.1261  -12.6556
            9   C1b C    10.3266  -14.4151
            10  O1a O     6.1609  -17.5903
            11  C2b C    10.3266  -15.8249
            12  C1b C    11.5443  -13.7101
            13  C1c C    11.5443  -16.5183
            14  C1b C    12.7501  -14.4151
            15  C1b C    12.7560  -15.8249
            16  O1a O    11.5443  -17.9223
            17  C1b C    13.9677  -13.7101
            18  C1b C    13.9677  -16.5183
            19  C1b C    15.1854  -14.4151
            20  C1b C    15.1854  -15.8249
            21  C6a C    16.3973  -13.7101
            22  C1b C    16.3973  -16.5183
            23  O6a O    17.6090  -14.4209
            24  O6a O    16.3506  -12.3468
            25  C1a C    17.6150  -15.8249
            26  C1y C    34.2300  -11.4100
            27  C1y C    32.9000  -11.4100
            28  O2x O    32.2000  -12.6000
            29  C1y C    32.9000  -13.7200
            30  C1y C    34.2300  -13.7200
            31  C1y C    34.9300  -12.5300
            32  O2x O    32.9000  -16.4500
            33  C1y C    34.2300  -16.4500
            34  O2a O    34.9300  -15.0500
            35  C1y C    32.2000  -17.6400
            36  C1y C    32.9000  -18.8300
            37  C1y C    34.2300  -18.8300
            38  C1y C    34.9300  -17.6400
            39  O1a O    36.2600  -12.5300
            40  O1a O    34.9300  -20.0200
            41  O1a O    34.9300  -10.2200
            42  O1a O    36.2600  -17.6400
            43  O2a O    32.2000  -10.2200
            44  C1y C    30.3800  -10.2200
            45  C1y C    29.6100  -11.4100
            46  O2x O    29.6800  -18.8300
            47  C1y C    30.3800  -20.0200
            48  O2a O    32.2700  -20.0200
            49  C1y C    29.6100   -9.1000
            50  C1y C    28.2800   -9.0300
            51  C1y C    27.5800  -10.2200
            52  O2x O    28.2800  -11.4100
            53  C1y C    28.3500  -18.8300
            54  C1y C    27.6500  -20.0200
            55  C1y C    28.3500  -21.2100
            56  C1y C    29.6800  -21.2100
            57  O1a O    30.3800  -22.4000
            58  O1a O    27.5800   -7.8400
            59  O1a O    30.3100   -7.8400
            60  O2a O    25.7600  -10.2200
            61  O1a O    27.6500  -22.4000
            62  O2a O    25.8300  -20.0200
            63  O2x O    25.8300  -17.7100
            64  C1y C    25.2000  -18.9700
            65  C1y C    25.2000  -11.4100
            66  C1y C    25.8300  -12.6000
            67  C1y C    23.8000  -11.4100
            68  C1y C    23.1700  -12.6000
            69  C1y C    23.8000  -13.7900
            70  O2x O    25.2000  -13.7900
            71  C1y C    25.2000  -16.5200
            72  C1y C    23.8000  -16.5200
            73  C1y C    23.1700  -17.7100
            74  C1y C    23.8000  -18.9000
            75  O1a O    23.1700  -10.2200
            76  O2a O    23.1000  -15.1900
            77  O1a O    21.7700  -17.7100
            78  O1a O    21.7700  -12.6000
            79  O1a O    23.1700  -20.0900
            80  C1b C    27.5800  -17.6400
            81  C1b C    25.9000  -15.3300
            82  C1b C    27.1600  -12.6000
            83  C1b C    30.3100  -12.6000
            84  C1b C    32.2000  -14.9800
            85  C1b C    30.8000  -17.6400
            86  O1a O    28.3500  -16.5900
            87  O1a O    27.3000  -15.3300
            88  O1a O    27.8600  -13.7900
            89  O1a O    29.9600  -14.0000
            90  O1a O    30.8700  -15.0500
            91  O1a O    30.1000  -16.3800
BOND        97
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   32  33 1
            33   33  34 1 #Down
            34   30  34 1 #Down
            35   32  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   33  38 1
            40   31  39 1 #Up
            41   37  40 1 #Up
            42   26  41 1 #Down
            43   38  42 1 #Down
            44   27  43 1 #Down
            45   44  43 1 #Down
            46   44  45 1
            47   47  46 1
            48   47  48 1 #Down
            49   36  48 1 #Down
            50   44  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   45  52 1
            55   46  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   47  56 1
            60   56  57 1 #Down
            61   50  58 1 #Down
            62   49  59 1 #Up
            63   51  60 1 #Down
            64   55  61 1 #Up
            65   54  62 1 #Down
            66   63  64 1
            67   64  62 1 #Down
            68   65  60 1 #Down
            69   65  66 1
            70   65  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   66  70 1
            75   63  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   64  74 1
            80   67  75 1 #Up
            81   69  76 1 #Down
            82   72  76 1 #Down
            83   73  77 1 #Up
            84   68  78 1 #Down
            85   74  79 1 #Down
            86   53  80 1 #Up
            87   71  81 1 #Up
            88   66  82 1 #Up
            89   45  83 1 #Up
            90   29  84 1 #Up
            91   35  85 1 #Up
            92   80  86 1
            93   81  87 1
            94   82  88 1
            95   83  89 1
            96   84  90 1
            97   85  91 1
BRACKET     1    19.9500  -23.1000   19.9500   -6.9300
            1    37.9400   -6.9300   37.9400  -23.1000
            1  x
  ORIGINAL  1   26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
            1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            1   74  75  76  77  78  79  80  81  82  83  84  85  86  87  88  89
            1   90  91
  REPEAT    1 
///
ENTRY       D02706                      Drug
NAME        Sodium gualenate hydrate (JAN);
            Azulene sulfonate sodium hydrate;
            Sodium guaiazulene sulfonate;
            Azunol (TN)
FORMULA     C15H17O3S. Na. H2O
EXACT_MASS  318.0902
MOL_WEIGHT  318.3637
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 1319 2260 2323 2399
            ATC code: S01XA01
            Chemical structure group: DG01149
            Product (DG01149): D01037<JP> D02075<JP> D02706<JP>
            Product (mixture): D04344<JP> D04363<JP>
EFFICACY    Anti-inflammatory, Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 116277-75-9
            PubChem: 17396873
            LigandBox: D02706
ATOM        21
            1   O0  O    38.3810  -18.1981
            2   C8y C    31.5642  -18.9251
            3   C8y C    30.7107  -17.7872
            4   C8y C    31.0663  -16.4358
            5   C8x C    32.3466  -15.7957
            6   C8x C    32.9867  -18.9251
            7   C8y C    33.5557  -16.4358
            8   C8x C    33.8401  -17.8584
            9   C8y C    29.8909  -15.6801
            10  C8x C    28.8089  -16.5643
            11  C8y C    29.3155  -17.7955
            12  C1a C    30.8621  -20.1413
            13  S4a S    28.5632  -18.9263
            14  O1d O    27.8611  -20.1424 #-
            15  O1d O    27.3921  -18.2001
            16  O1d O    29.7786  -19.6801
            17  C1a C    29.8797  -14.2551
            18  C1c C    34.6884  -15.5914
            19  C1a C    35.8849  -16.3130
            20  C1a C    34.7136  -14.1816
            21  Z   Na   25.7673  -20.0789 #+
BOND        20
            1     4   5 2
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 2
            8     4   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    2  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 2
            17    9  17 1
            18    7  18 1
            19   18  19 1
            20   18  20 1
///
ENTRY       D02707                      Drug
NAME        Hydroxocobalamin acetate (JP18);
            Docelan (TN)
FORMULA     C64H91CoN13O16P
EXACT_MASS  1387.5776
MOL_WEIGHT  1388.3918
REMARK      Therapeutic category: 3136
            ATC code: B03BA03 V03AB33
            Chemical structure group: DG00175
            Product (DG00175): D01027<US> D02707<JP/US>
            Product (mixture): D04904<JP> D04919<JP> D08829<JP>
EFFICACY    Anti-anemic, Hematopoietic, Supplement (vitamin B12)
INTERACTION  
DBLINKS     CAS: 22465-48-1
            PubChem: 17396874
            NIKKAJI: J2.210.588D
ATOM        95
            1   O7a O     4.2695   -5.8004
            2   C7a C     4.9820   -5.3879
            3   C1a C     5.6945   -5.8004
            4   C1y C     3.5374  -10.1629
            5   C1z C     3.5374   -8.7458
            6   C1y C     3.1905  -10.8497
            7   N1y N     4.2967  -10.2749
            8   C1z C     3.1905   -8.0445
            9   N2x N     4.3078   -8.6228
            10  C1a C     2.7857   -8.9448
            11  C1z C     3.7474  -11.3956
            12  C1b C     2.3448  -10.8462
            13  C2y C     4.4307  -11.0342
            14  Z   Co    5.0056   -9.3932 #+
            15  C1y C     3.7474   -7.5022
            16  C1b C     2.4208   -8.0301
            17  C1a C     2.9880   -7.2962
            18  C2y C     4.4376   -7.8677
            19  C1b C     3.7398  -12.1694
            20  C1a C     4.4811  -11.5911
            21  C5a C     2.0698  -11.5732
            22  C2y C     5.1355  -11.3126
            23  C1b C     3.7585   -6.7283
            24  C5a C     2.0339   -7.3757
            25  C2y C     5.1355   -7.5961
            26  C1b C     3.0607  -12.5633
            27  N1a N     1.3105  -11.6961
            28  O5a O     2.5542  -12.1659
            29  C2y C     5.8333  -11.0128
            30  C1a C     5.1320  -12.0823
            31  C1b C     3.0931   -6.3345
            32  N1a N     1.2711   -7.3647
            33  O5a O     2.4311   -6.7034
            34  C2y C     5.8299   -7.8857
            35  C1a C     5.1320   -6.8154
            36  C5a C     3.0530  -13.3336
            37  C1y C     6.5056  -11.3776
            38  N2x N     5.9708  -10.2603
            39  C5a C     3.1034   -5.5839
            40  C1z C     6.5022   -7.5098
            41  N2x N     5.9811   -8.6518
            42  N1b N     2.3918  -13.7164
            43  O5a O     3.7219  -13.7309
            44  C1z C     7.0770  -10.8497
            45  C1b C     6.5850  -12.1625
            46  C2y C     6.7440  -10.1629
            47  N1a N     2.4388   -5.1853
            48  O5a O     3.7764   -5.2049
            49  C1y C     7.0694   -8.0121
            50  C1b C     6.4945   -6.7180
            51  C1a C     5.7462   -7.3031
            52  C2y C     6.7661   -8.7168
            53  C1b C     2.3918  -14.5116
            54  C1a C     7.8219  -10.6473
            55  C1a C     7.3624  -11.5876
            56  C1b C     7.2940  -12.4693
            57  C2x C     7.0480   -9.4361
            58  C1b C     7.8432   -8.0010
            59  C5a C     7.1634   -6.3165
            60  C1c C     1.6863  -14.9165
            61  C5a C     7.3624  -13.2397
            62  C1b C     8.2336   -7.3322
            63  N1a N     7.1565   -5.5685
            64  O5a O     7.8322   -6.7180
            65  O2b O     1.6863  -15.7305
            66  C1a C     0.9927  -14.5193
            67  N1a N     6.7336  -13.6839
            68  O5a O     8.0781  -13.5685
            69  C5a C     8.9999   -7.3288
            70  P1b P     0.9781  -16.1388
            71  N1a N     9.3867   -6.6599
            72  O5a O     9.4013   -8.0010
            73  O2b O     1.8315  -16.5147
            74  O1c O     0.4033  -16.7137
            75  O1c O     0.2658  -15.7305 #-
            76  C1y C     2.2757  -17.1365
            77  C1y C     2.0339  -17.8557
            78  C1y C     3.0385  -17.1400
            79  O2x O     2.6087  -18.2503
            80  C1b C     1.1917  -18.1342
            81  C1y C     3.2699  -17.8668
            82  O1a O     3.4904  -16.5326
            83  O1a O     1.0141  -19.0130
            84  N4y N     5.9708  -15.9398
            85  C8y C     6.6901  -15.7125
            86  C8x C     5.5148  -15.3324
            87  C8y C     6.6901  -14.9456
            88  C8x C     7.3478  -16.0807
            89  N5x N     5.9708  -14.7107
            90  C8x C     7.3478  -14.5663
            91  C8y C     8.0098  -15.7125
            92  C8y C     8.0098  -14.9456
            93  C1a C     8.6676  -16.0807
            94  C1a C     8.6676  -14.5663
            95  O6a O     4.9820   -4.5629
BOND        102
            1     2   3 1
            2     1   2 1
            3     4   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     5   9 1
            8     5  10 1 #Down
            9     6  11 1
            10    6  12 1 #Up
            11    7  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 1 #Up
            15    8  17 1 #Down
            16    9  18 2
            17   11  19 1 #Down
            18   11  20 1 #Up
            19   12  21 1
            20   13  22 2
            21   14   1 1
            22   15  23 1 #Down
            23   16  24 1
            24   18  25 1
            25   19  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 1
            30   23  31 1
            31   24  32 1
            32   24  33 2
            33   25  34 2
            34   25  35 1
            35   26  36 1
            36   29  37 1
            37   29  38 2
            38   31  39 1
            39   34  40 1
            40   34  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1 #Down
            45   38  46 1
            46   39  47 1
            47   39  48 2
            48   40  49 1
            49   40  50 1 #Up
            50   40  51 1 #Down
            51   41  52 2
            52   42  53 1
            53   44  54 1
            54   44  55 1
            55   45  56 1
            56   46  57 2
            57   49  58 1 #Down
            58   50  59 1
            59   53  60 1
            60   56  61 1
            61   58  62 1
            62   59  63 1
            63   59  64 2
            64   60  65 1
            65   60  66 1 #Up
            66   61  67 1
            67   61  68 2
            68   62  69 1
            69   65  70 1
            70   69  71 1
            71   69  72 2
            72   70  73 1
            73   70  74 2
            74   70  75 1
            75   76  73 1 #Up
            76   76  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Down
            80   78  81 1
            81   78  82 1 #Up
            82   80  83 1
            83   81  84 1 #Up
            84   84  85 1
            85   84  86 1
            86   85  87 2
            87   85  88 1
            88   86  89 2
            89   87  90 1
            90   88  91 2
            91   90  92 2
            92   91  93 1
            93   92  94 1
            94   11  13 1
            95   15  18 1
            96   44  46 1
            97   49  52 1
            98   52  57 1
            99   79  81 1
            100  87  89 1
            101  91  92 1
            102   2  95 2
///
ENTRY       D02708                      Drug
NAME        Alcloxa (JAN/USAN/INN);
            Aluminum chlorohydroxy allantoinate;
            Allantolox (TN)
FORMULA     C4H5N4O3. 2AlH2O2. Cl
EXACT_MASS  313.9791
MOL_WEIGHT  314.5529
EFFICACY    Astringent, Keratolytic, Protectant (topical)
DBLINKS     CAS: 1317-25-5
            PubChem: 17396875
            LigandBox: D02708
            NIKKAJI: J2.222.275I
ATOM        18
            1   Z   Al   20.5294  -16.3496 #+
            2   O1a O    19.3415  -17.0484
            3   O1a O    21.7873  -17.0484
            4   X   Cl   14.9273  -14.1816 #-
            5   C1y C    13.7900  -17.7800
            6   N2x N    14.2800  -16.4500
            7   C5x C    12.3900  -17.7800
            8   N1b N    14.6300  -18.9000
            9   C2y C    13.0900  -15.6100
            10  N1x N    11.9700  -16.4500
            11  O5x O    11.5500  -18.9000
            12  C5a C    16.0300  -18.9000
            13  O1a O    13.0900  -14.2100 #-
            14  N1a N    16.8700  -19.9500
            15  O5a O    16.5900  -17.6400
            16  Z   Al   20.5800  -13.8600 #+
            17  O1a O    19.3900  -14.5600
            18  O1a O    21.8400  -14.5600
BOND        15
            1     2   1 1
            2     1   3 1
            3     5   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 2
            7     7  10 1
            8     7  11 2
            9     8  12 1
            10    9  13 1
            11   12  14 1
            12   12  15 2
            13    9  10 1
            14   17  16 1
            15   16  18 1
///
ENTRY       D02709                      Drug
NAME        Valdecoxib (USAN/INN);
            Bextra (TN)
FORMULA     C16H14N2O3S
EXACT_MASS  314.0725
MOL_WEIGHT  314.359
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      Same as: C21552
            ATC code: M01AH03
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 181695-72-7
            PubChem: 17396876
            ChEBI: 63634 73038
            PDB-CCD: COX
            LigandBox: D02709
ATOM        22
            1   C8y C    27.1857  -14.0870
            2   C8x C    27.1857  -15.4896
            3   C8x C    28.4003  -16.1909
            4   C8y C    29.6151  -15.4896
            5   C8x C    29.6151  -14.0870
            6   C8x C    28.4003  -13.3857
            7   C8y C    30.8484  -16.2019
            8   C8x C    28.4003  -17.5933
            9   C8x C    27.1688  -18.3045
            10  C8x C    27.1690  -19.7071
            11  C8x C    28.3838  -20.4083
            12  C8x C    29.6153  -19.6971
            13  C8y C    29.6151  -18.2945
            14  C8y C    30.8482  -17.5820
            15  N5x N    32.1609  -18.0087
            16  O2x O    32.9723  -16.8923
            17  C8y C    32.1612  -15.7756
            18  C1a C    32.5967  -14.4356
            19  S4a S    25.9935  -13.3857
            20  N1a N    24.8013  -12.6844
            21  O3c O    26.6893  -12.1679
            22  O3c O    25.2976  -14.6034
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 2
            14   13  14 1
            15   14   7 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19    7  17 2
            20   17  18 1
            21    1  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2
///
ENTRY       D02710                      Drug
NAME        Tarazepide (INN)
FORMULA     C28H24N4O2
EXACT_MASS  448.1899
MOL_WEIGHT  448.5158
EFFICACY    Antispasmodic, Cholecystokinin receptor antagonist
TARGET      CCKAR [HSA:886] [KO:K04194]
DBLINKS     CAS: 141374-81-4
            PubChem: 17396877
            ChEBI: 188716
            LigandBox: D02710
            NIKKAJI: J550.719G
ATOM        34
            1   C8y C    25.3987   -5.6314
            2   N1y N    26.6609   -5.0352
            3   C5x C    27.9220   -5.6446
            4   C1y C    28.2279   -7.0007
            5   C8y C    25.0832   -7.0046
            6   N2x N    27.3584   -8.1012
            7   C2y C    25.9570   -8.0989
            8   O5x O    29.0107   -4.7800
            9   C8x C    24.3738   -4.6777
            10  C8x C    23.0354   -5.0884
            11  C8x C    22.7199   -6.4616
            12  C8x C    23.7448   -7.4153
            13  C8y C    25.3430   -9.3717
            14  C8x C    23.9430   -9.3717
            15  C8x C    23.2430  -10.5842
            16  C8x C    23.9430  -11.7966
            17  C8x C    25.3430  -11.7966
            18  C8x C    26.0430  -10.5842
            19  C1a C    26.6672   -3.6400
            20  N1b N    29.4224   -7.7000
            21  C5a C    30.6349   -7.0000
            22  C8y C    31.8473   -7.7000
            23  O5a O    30.6349   -5.6002
            24  N4y N    31.9937   -9.0926
            25  C8y C    33.3634   -9.3837
            26  C8y C    34.0635   -8.1711
            27  C8x C    33.1265   -7.1305
            28  C8y C    34.0634  -10.5962
            29  C8x C    35.4634  -10.5962
            30  C8x C    36.1635   -9.3835
            31  C8x C    35.4635   -8.1711
            32  C1x C    31.2634  -10.5962
            33  C1x C    31.9634  -11.8086
            34  C1x C    33.3634  -11.8086
BOND        39
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    5  12 1
            14    7  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
            22    4  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   22  27 2
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   24  32 1
            37   32  33 1
            38   33  34 1
            39   28  34 1
///
ENTRY       D02711                      Drug
NAME        Propylene glycolate cefatrizine (JP18);
            Seapuron (TN)
FORMULA     C18H18N6O5S2. C3H8O2
EXACT_MASS  538.1304
MOL_WEIGHT  538.5971
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB07
            Chemical structure group: DG00552
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 64217-62-5
            PubChem: 17396878
            LigandBox: D02711
ATOM        36
            1   C1a C    37.0734  -15.8780
            2   C1c C    38.2850  -16.5775
            3   C1b C    39.4966  -15.8780
            4   O1a O    40.7081  -16.5775
            5   O1a O    38.2850  -17.9763
            6   C1y C    26.1688  -13.9837
            7   N1y N    26.1688  -15.3825
            8   C2y C    27.3802  -16.0817
            9   C2y C    28.5917  -15.3825
            10  C1x C    28.5917  -13.9837
            11  S2x S    27.3802  -13.2843
            12  C1y C    24.7699  -13.9837
            13  C5x C    24.7699  -15.3825
            14  N1b N    23.5587  -13.2843
            15  C5a C    22.3472  -13.9837
            16  O5a O    22.3472  -15.3825
            17  O5x O    23.5587  -16.0817
            18  C1c C    21.1358  -13.2843
            19  C1b C    29.8216  -16.0929
            20  C6a C    27.3802  -17.4803
            21  O6a O    26.1520  -18.1896
            22  O6a O    28.5747  -18.1701
            23  C8y C    19.9049  -13.9954
            24  C8x C    18.6950  -13.2968
            25  C8x C    17.4851  -13.9954
            26  C8y C    17.4851  -15.3924
            27  C8x C    18.6950  -16.0909
            28  C8x C    19.9049  -15.3924
            29  N1a N    21.1358  -11.8809
            30  S2a S    31.0380  -15.3909
            31  C8y C    32.2491  -16.0904
            32  N4x N    32.6862  -17.4170
            33  N5x N    34.0860  -17.4149
            34  N5x N    34.5165  -16.0831
            35  C8x C    33.3829  -15.2621
            36  O1a O    16.2814  -16.0874
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20    8  20 1
            21   20  21 2
            22   20  22 1
            23   18  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   18  29 1 #Up
            31   19  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   31  35 2
            38   26  36 1
///
ENTRY       D02712                      Drug
NAME        Tibezonium iodide (INN)
FORMULA     C28H32N3S2. I
EXACT_MASS  601.1082
MOL_WEIGHT  601.6083
REMARK      ATC code: A01AB15
EFFICACY    Antiseptic
DBLINKS     CAS: 54663-47-7
            PubChem: 17396879
            LigandBox: D02712
            NIKKAJI: J327.765H
ATOM        34
            1   C8y C     5.2140  -26.1100
            2   N2x N     6.4611  -25.4829
            3   C2y C     7.7369  -26.0609
            4   C1x C     8.0762  -27.4090
            5   C8y C     4.9325  -27.4906
            6   C2y C     7.2341  -28.5306
            7   N2x N     5.8331  -28.5630
            8   C8x C     4.1659  -25.1819
            9   C8x C     2.8380  -25.6255
            10  C8x C     2.5565  -27.0061
            11  C8x C     3.6047  -27.9342
            12  C8y C     8.7151  -24.9036
            13  C8x C     9.8958  -25.6130
            14  C8x C    11.1203  -24.9342
            15  C8y C    11.1446  -23.5344
            16  C8x C     9.9638  -22.8251
            17  C8x C     8.7394  -23.5039
            18  S2a S    12.3424  -22.8200
            19  C8y C    13.5549  -23.5200
            20  C8x C    13.5549  -24.9198
            21  C8x C    14.7673  -25.6198
            22  C8x C    15.9797  -24.9198
            23  C8x C    15.9797  -23.5200
            24  C8x C    14.7673  -22.8200
            25  S2a S     7.8813  -29.7885
            26  C1b C     9.2813  -29.7885
            27  C1b C    10.0019  -31.0371
            28  N1d N    11.4019  -31.0371 #+
            29  C1a C    12.8019  -31.0371
            30  C1b C    11.4019  -29.6371
            31  C1b C    11.4019  -32.4371
            32  C1a C    12.6322  -28.9271
            33  C1a C    10.2072  -33.1265
            34  X   I    16.4500  -29.1900 #-
BOND        36
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    3  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 2
            28    6  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35   30  32 1
            36   31  33 1
///
ENTRY       D02713                      Drug
NAME        Carpipramine hydrochloride hydrate (JAN);
            Carpipramine dihydrochloride;
            Defekton (TN)
FORMULA     C28H38N4O. 2HCl. H2O
EXACT_MASS  536.2685
MOL_WEIGHT  537.5647
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      Chemical structure group: DG01312
EFFICACY    Antidepressant, Antipsychotic
COMMENT     Tricyclic antidepressant, Iminodibenzyl derivative
INTERACTION  
DBLINKS     PubChem: 17396880
            LigandBox: D02713
ATOM        36
            1   C1x C     8.8900  -22.8200
            2   C8y C     8.0500  -21.7000
            3   C8y C     8.4000  -20.3700
            4   N1y N     9.6600  -19.7400
            5   C1x C    10.2900  -22.8200
            6   C8y C    10.8500  -20.3700
            7   C8y C    11.1300  -21.7700
            8   C8x C     7.3500  -19.3900
            9   C8x C     6.0200  -19.7400
            10  C8x C     5.6700  -21.1400
            11  C8x C     6.7200  -22.1200
            12  C8x C    12.4600  -22.1900
            13  C8x C    13.5100  -21.2800
            14  C8x C    13.2300  -19.8800
            15  C8x C    11.9000  -19.4600
            16  C1b C     9.6600  -18.3400
            17  C1b C    10.8500  -17.6400
            18  C1b C    12.0653  -18.3351
            19  N1y N    13.2537  -17.6423
            20  C1x C    14.4501  -18.3265
            21  C1x C    15.6597  -17.6216
            22  C1z C    15.6540  -16.2216
            23  C1x C    14.4577  -15.5374
            24  C1x C    13.2481  -16.2423
            25  N1y N    16.8746  -15.5100
            26  C1x C    18.0993  -16.2099
            27  C1x C    19.3087  -15.5046
            28  C1x C    19.3025  -14.1046
            29  C1x C    18.0778  -13.4047
            30  C1x C    16.8684  -14.1100
            31  C5a C    16.8540  -17.4916
            32  O5a O    16.9013  -18.8996
            33  N1a N    18.1695  -16.9791
            34  X   Cl   16.5200  -20.9300
            35  O0  O    20.5100  -20.9300
            36  X   Cl   16.5200  -20.9300
BOND        37
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   22  31 1
            36   31  32 2
            37   31  33 1
BRACKET     1    14.9100  -21.6300   14.9100  -20.1600
            1    17.2200  -20.1600   17.2200  -21.6300
            1  2
  ORIGINAL  1   34
  REPEAT    1   36
///
ENTRY       D02714                      Drug
NAME        Everolimus (JAN/USAN/INN);
            Afinitor (TN);
            Votubia (TN);
            Zortress (TN)
FORMULA     C53H83NO14
EXACT_MASS  957.5814
MOL_WEIGHT  958.2244
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 3999 4291
            ATC code: L01EG02 L04AA18
            Product: D02714<JP/US>
EFFICACY    Antineoplastic, Immunosuppressant, mTOR inhibitor
  DISEASE   Breast cancer (HR positive, HER2 negative) [DS:H00031]
            Pancreatic neuroendocrine tumor [DS:H00045]
            Renal cell carcinoma [DS:H00021]
            Tuberous sclerosis complex-associated renal angiomyolipoma [DS:H01691]
            Tuberous sclerosis complex-associated subependymal giant cell astrocytoma [DS:H01692]
            Organ rejection in kidney transplantation [DS:H00083]
            Organ rejection in liver transplantation [DS:H00083]
COMMENT     Rapamycin derivative
TARGET      MTOR [HSA:2475] [KO:K07203]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 159351-69-6
            PubChem: 17396881
            ChEBI: 68478
            LigandBox: D02714
ATOM        68
            1   N1y N    28.0564  -21.8335
            2   C1y C    29.2458  -21.1339
            3   C5a C    28.0564  -23.2326
            4   C1x C    26.7971  -21.1339
            5   C7a C    30.4350  -21.8335
            6   C1x C    29.2458  -19.7348
            7   C5a C    26.7971  -23.9323
            8   O5a O    29.2458  -23.9323
            9   C1x C    26.7971  -19.7348
            10  O7a O    31.6243  -21.1339
            11  O6a O    30.4350  -22.9530
            12  C1x C    28.0564  -18.9652
            13  C1z C    26.7971  -25.3315
            14  O5a O    25.6079  -23.1628
            15  C1c C    32.8836  -21.8335
            16  O2x O    27.9864  -26.0311
            17  C1y C    25.5378  -26.0311
            18  O1a O    26.7971  -26.7307
            19  C1c C    34.0729  -21.1339
            20  C1b C    32.8836  -23.2326
            21  C1y C    27.9864  -27.4303
            22  C1x C    25.5378  -27.3603
            23  C1a C    24.3486  -25.2615
            24  C1b C    35.3321  -21.8335
            25  C1a C    34.0729  -19.7348
            26  C5a C    34.0729  -23.9323
            27  C1b C    29.1758  -28.1299
            28  C1x C    26.7971  -28.1299
            29  C1y C    36.5215  -21.1339
            30  C1c C    34.0729  -25.3315
            31  O5a O    35.3321  -23.1628
            32  C1c C    29.1758  -29.5291
            33  C1x C    37.7108  -21.8335
            34  C1x C    36.5215  -19.7348
            35  C2b C    35.3321  -26.0311
            36  C1a C    32.8836  -26.0311
            37  C2c C    30.3650  -30.2287
            38  O2a O    27.9864  -30.2287
            39  C1y C    38.9001  -21.1339
            40  C1x C    37.7108  -19.0352
            41  C2c C    35.3321  -27.3603
            42  C2b C    30.3650  -31.6279
            43  C1a C    31.6243  -29.5291
            44  C1a C    27.9864  -31.6279
            45  C1y C    38.9001  -19.7348
            46  O2a O    40.1594  -21.8335
            47  C1c C    36.5215  -28.0599
            48  C1a C    34.0729  -28.0599
            49  C2b C    31.5544  -32.3275
            50  O2a O    40.1594  -18.9652
            51  C1c C    36.5215  -29.4591
            52  O1a O    37.7108  -27.3603
            53  C2b C    31.5544  -33.7266
            54  C5a C    37.7108  -30.1587
            55  O2a O    35.2623  -30.1587
            56  C2b C    32.8137  -34.4262
            57  C1c C    37.7108  -31.5579
            58  O5a O    38.9001  -29.4591
            59  C1a C    35.2623  -31.5579
            60  C2b C    34.0029  -33.7266
            61  C1b C    36.5215  -32.2575
            62  C1a C    38.9001  -32.2575
            63  C1c C    35.4021  -33.7266
            64  C1a C    35.7519  -35.0559
            65  C1b C    41.4068  -19.6446
            66  C1b C    42.6136  -18.9066
            67  O1a O    43.8531  -19.5813
            68  C1a C    40.1594  -23.2335
BOND        71
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   47  51 1
            51   47  52 1 #Up
            52   49  53 2
            53   51  54 1
            54   51  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 1 #Down
            62   60  63 1
            63   63  64 1 #Down
            64    9  12 1
            65   22  28 1
            66   40  45 1
            67   61  63 1
            68   50  65 1
            69   65  66 1
            70   66  67 1
            71   46  68 1
///
ENTRY       D02715                      Drug
NAME        Balsalazide disodium (USP);
            Colazide (TN)
FORMULA     C17H13N3O6. 2H2O. 2Na
EXACT_MASS  437.0811
MOL_WEIGHT  437.3117
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A07EC04
            Chemical structure group: DG00100
            Product (DG00100): D02715<US>
EFFICACY    Anti-inflammatory (gastrointestinal)
  DISEASE   Active ulcerative colitis [DS:H01466]
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 150399-21-6
            PubChem: 17396882
            ChEBI: 59164
            LigandBox: D02715
ATOM        30
            1   C8y C    45.8756  -16.8673
            2   C8x C    45.8406  -18.2774
            3   N2b N    44.6584  -16.1651
            4   C8x C    47.1101  -16.2003
            5   C8y C    47.0458  -19.0091
            6   N2b N    43.4471  -16.8673
            7   C8x C    48.3157  -16.9259
            8   C8y C    48.2806  -18.3303
            9   C6a C    47.0108  -20.4193
            10  C8y C    42.2240  -16.1711
            11  O1a O    49.4860  -19.0677
            12  O6a O    45.7760  -21.0864
            13  O6a O    48.2163  -21.1449 #-
            14  C8x C    42.2240  -14.7607
            15  C8x C    41.0127  -16.8673
            16  C8x C    41.0127  -14.0527
            17  C8x C    39.7897  -16.1711
            18  C8y C    39.7897  -14.7607
            19  C5a C    38.5779  -14.0620
            20  N1b N    37.3736  -14.7585
            21  O5a O    38.5771  -12.6593
            22  C1b C    36.1812  -14.0709
            23  C1b C    34.9845  -14.7630
            24  C6a C    33.7881  -14.0732
            25  O6a O    32.5935  -14.7641 #-
            26  O6a O    33.7870  -12.6594
            27  Z   Na   30.2732  -14.7907 #+
            28  Z   Na   50.1654  -21.1101 #+
            29  O0  O    37.5897  -18.8552
            30  O0  O    37.5897  -18.8552
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18    7   8 2
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
BRACKET     1    35.0700  -19.8100   35.0700  -17.7100
            1    38.7800  -17.7100   38.7800  -19.8100
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D02716                      Drug
NAME        Pregabalin (JAN/USAN/INN);
            Lyrica (TN)
FORMULA     C8H17NO2
EXACT_MASS  159.1259
MOL_WEIGHT  159.2261
CLASS       Neuropsychiatric agent
             DG01574  Calcium channel alpha-2 delta blocker
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      Therapeutic category: 1190
            ATC code: N03AX16
            Product: D02716<JP/US>
EFFICACY    Anticonvulsant, Pain relief
  DISEASE   Diabetic peripheral neuropathy [DS:H01459]
            Postherpetic neuralgia [DS:H01624]
            Fibromyalgia [DS:H01636]
COMMENT     GABA [CPD:C00334] analog
TARGET      CACNA2D [HSA:781 9254 55799 93589] [KO:K04858 K04859 K04860 K04861]
INTERACTION  
DBLINKS     CAS: 148553-50-8
            PubChem: 17396883
            ChEBI: 64356
            LigandBox: D02716
            NIKKAJI: J702.547E
ATOM        11
            1   C1c C    20.4400  -16.3100
            2   C1b C    21.6300  -17.0800
            3   C6a C    22.8900  -16.3100
            4   O6a O    24.0100  -17.0800
            5   O6a O    22.8900  -14.9800
            6   C1b C    19.2500  -17.0100
            7   N1a N    18.0347  -16.3149
            8   C1b C    20.4698  -14.9103
            9   C1c C    19.2508  -14.1713
            10  C1a C    18.0363  -14.8379
            11  C1a C    19.2816  -12.7404
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     1   6 1 #Up
            6     6   7 1
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1
///
ENTRY       D02717                      Drug
NAME        Valnoctamide (USAN/INN);
            Axiquel (TN)
FORMULA     C8H17NO
EXACT_MASS  143.131
MOL_WEIGHT  143.2267
REMARK      ATC code: N05CM13
EFFICACY    Tranquilizer
INTERACTION  
DBLINKS     CAS: 4171-13-5
            PubChem: 17396884
            LigandBox: D02717
            NIKKAJI: J8.688F
ATOM        10
            1   C1c C    20.0673  -15.7384
            2   C1b C    20.0673  -14.3602
            3   C1c C    18.8585  -16.4567
            4   C5a C    21.2704  -16.4567
            5   C1a C    18.8527  -13.6535
            6   C1b C    17.6496  -15.7384
            7   N1a N    21.2704  -17.8525
            8   O5a O    22.4792  -15.7384
            9   C1a C    16.4467  -16.4567
            10  C1a C    18.8583  -17.8497
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     3  10 1
///
ENTRY       D02718                      Drug
NAME        Valrocemide (USAN/INN);
            Valproyl glycinamide
FORMULA     C10H20N2O2
EXACT_MASS  200.1525
MOL_WEIGHT  200.278
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
EFFICACY    Anticonvulsant, Antiepileptic
COMMENT     Fatty acid derivative
INTERACTION  
DBLINKS     CAS: 92262-58-3
            PubChem: 17396885
            LigandBox: D02718
            NIKKAJI: J658.572H
ATOM        14
            1   C1a C    15.2600  -11.2700
            2   C1b C    15.2600  -12.6700
            3   C1b C    16.4724  -13.3700
            4   C1c C    17.6849  -12.6700
            5   C1b C    17.6849  -11.2700
            6   C1b C    16.4724  -10.5700
            7   C1a C    14.0476  -13.3700
            8   C5a C    18.9160  -13.3810
            9   O5a O    20.1212  -12.6853
            10  N1b N    18.9157  -14.7699
            11  C1b C    20.1162  -15.4634
            12  C5a C    21.3062  -14.7765
            13  N1a N    22.4960  -15.4638
            14  O5a O    21.3066  -13.3703
BOND        13
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     2   7 1
            7     4   8 1
            8     8   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       D02719                      Drug
NAME        Rosaprostol (INN)
FORMULA     C18H34O3
EXACT_MASS  298.2508
MOL_WEIGHT  298.4608
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
EFFICACY    Anti-ulcerative, Prostaglandin F receptor agonist
COMMENT     prostaglandin derivative
            Gastric mucosal protectant
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 56695-65-9
            PubChem: 17396886
            LigandBox: D02719
            NIKKAJI: J22.207K
ATOM        21
            1   C1y C    14.8474  -17.5768
            2   C1y C    14.8474  -16.1762
            3   C1y C    13.5153  -15.7434
            4   C1x C    12.6921  -16.8764
            5   C1x C    13.5153  -18.0096
            6   O1a O    13.0864  -14.4233
            7   C1b C    16.0603  -15.4759
            8   C1b C    17.2734  -16.1762
            9   C1b C    18.4863  -15.4759
            10  C1b C    19.6991  -16.1762
            11  C1b C    20.9122  -15.4759
            12  C1b C    22.1251  -16.1762
            13  C6a C    23.3381  -15.4759
            14  O6a O    24.5510  -16.1762
            15  C1b C    16.0603  -18.2771
            16  C1b C    17.2734  -17.5768
            17  C1b C    18.4863  -18.2771
            18  C1b C    19.6991  -17.5768
            19  C1b C    20.9122  -18.2771
            20  C1a C    22.1251  -17.5768
            21  O6a O    23.3381  -14.0753
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    1  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  21 2
///
ENTRY       D02720                      Drug
NAME        Beraprost (USAN)
FORMULA     C24H30O5
EXACT_MASS  398.2093
MOL_WEIGHT  398.492
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
REMARK      ATC code: B01AC19
            Chemical structure group: DG00160
            Product (DG00160): D01551<JP>
EFFICACY    Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 88430-50-6
            PubChem: 17396887
            ChEBI: 135633
            LigandBox: D02720
            NIKKAJI: J375.046I
ATOM        29
            1   C8y C    15.9561  -15.6378
            2   C8y C    16.6542  -16.8944
            3   C8x C    18.1203  -16.8944
            4   C8x C    18.8184  -15.6378
            5   C8x C    18.0505  -14.3812
            6   C8y C    16.6542  -14.3812
            7   C1y C    15.9561  -18.0812
            8   C1y C    14.6297  -17.6624
            9   C1y C    15.9561  -19.4775
            10  O2x O    14.6297  -16.2661
            11  C1x C    13.8617  -18.7794
            12  C1y C    14.6995  -19.8964
            13  C2b C    17.1429  -20.1756
            14  O1a O    14.2108  -21.2926
            15  C2b C    18.3297  -19.4775
            16  C1c C    19.5165  -20.1756
            17  C1c C    20.7034  -19.4775
            18  O1a O    19.5165  -21.5719
            19  C1b C    21.8902  -20.1756
            20  C3b C    23.1469  -19.4775
            21  C1a C    20.7034  -18.0812
            22  C1b C    15.9561  -13.1944
            23  C3b C    24.3337  -18.7794
            24  C1a C    25.5205  -18.0812
            25  C1b C    14.5599  -13.1944
            26  C1b C    13.8617  -12.0076
            27  C6a C    12.4655  -12.0076
            28  O6a O    11.7674  -10.8207
            29  O6a O    11.7674  -13.1944
BOND        31
            1     7   9 1
            2     7   2 1
            3     8  10 1
            4     8  11 1
            5     9  12 1
            6     9  13 1
            7    12  14 1
            8    13  15 2
            9    15  16 1
            10   16  17 1
            11   16  18 1
            12   17  19 1
            13   19  20 1
            14   10   1 1
            15   11  12 1
            16    5   6 2
            17   17  21 1
            18    6   1 1
            19    6  22 1
            20    1   2 2
            21    2   3 1
            22    3   4 2
            23    4   5 1
            24   20  23 3
            25    7   8 1
            26   23  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D02721                      Drug
NAME        Iloprost (USAN/INN);
            Ventavis (TN)
FORMULA     C22H32O4
EXACT_MASS  360.2301
MOL_WEIGHT  360.4871
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
REMARK      Therapeutic category: 2190
            ATC code: B01AC11
            Chemical structure group: DG00158
            Product (DG00158): D02721<JP/US>
EFFICACY    Antihypertensive, Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Prostacycline derivative
            Treatment of pulmonary hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 78919-13-8
            PubChem: 17396888
            ChEBI: 63916
            LigandBox: D02721
            NIKKAJI: J685.840F
ATOM        26
            1   C1x C     8.0500  -25.0600
            2   C1y C     8.8900  -26.1800
            3   C1y C    10.2200  -25.6900
            4   C1y C    10.2200  -24.2900
            5   C1y C     8.8900  -23.8700
            6   O1a O     8.4000  -27.5100
            7   C1x C    11.0600  -23.1700
            8   C2y C    10.2200  -22.0500
            9   C1x C     8.8900  -22.4700
            10  C2b C    11.4800  -26.3900
            11  C2b C    12.6700  -25.6900
            12  C1c C    13.8600  -26.3900
            13  C1c C    15.0500  -25.7600
            14  C1b C    16.2400  -26.3900
            15  C1a C    15.0500  -24.2900
            16  C3b C    17.4300  -25.7600
            17  C3b C    18.6900  -25.0600
            18  C1a C    19.8800  -24.3600
            19  O1a O    13.8600  -27.8600
            20  C2b C    10.6480  -20.7170
            21  C1b C     9.7055  -19.6775
            22  C1b C     8.3621  -19.9679
            23  C1b C     7.3986  -18.9047
            24  C6a C     6.0516  -19.1956
            25  O6a O     5.0897  -18.1338
            26  O6a O     5.6246  -20.5230
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     4   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    5   9 1 #Down
            11    3  10 1 #Up
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 3
            19   17  18 1
            20   12  19 1 #Down
            21    8  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D02722                      Drug
NAME        Limaprost (INN)
FORMULA     C22H36O5
EXACT_MASS  380.2563
MOL_WEIGHT  380.5182
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
REMARK      Chemical structure group: DG01271
            Product (DG01271): D02860<JP>
EFFICACY    Vasodilator, Prostaglandin E1 receptor agonist
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     CAS: 74397-12-9
            PubChem: 17396889
            LigandBox: D02722
            NIKKAJI: J23.220C
ATOM        27
            1   C1y C    15.8900  -14.8400
            2   C1y C    15.8900  -13.4400
            3   C5x C    14.5585  -13.0074
            4   C1x C    13.7356  -14.1400
            5   C1y C    14.5585  -15.2726
            6   O5x O    14.1297  -11.6878
            7   O1a O    14.1297  -16.5922
            8   C1b C    17.1024  -12.7400
            9   C1b C    18.3149  -13.4400
            10  C1b C    19.5273  -12.7400
            11  C1b C    20.7397  -13.4400
            12  C2b C    21.9522  -12.7400
            13  C2b C    23.1646  -13.4400
            14  C6a C    24.3770  -12.7400
            15  O6a O    25.5895  -13.4400
            16  C2b C    17.1024  -15.5400
            17  C2b C    18.3149  -14.8400
            18  C1c C    19.5273  -15.5400
            19  C1b C    20.7397  -14.8400
            20  C1c C    21.9522  -15.5400
            21  C1b C    23.1646  -14.8400
            22  C1b C    24.3770  -15.5400
            23  C1b C    25.5895  -14.8400
            24  C1a C    26.8019  -15.5400
            25  O6a O    24.3770  -11.3401
            26  O1a O    19.5273  -16.9400
            27  C1a C    21.9522  -16.9397
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16    1  16 1 #Up
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   14  25 2
            26   18  26 1 #Down
            27   20  27 1 #Down
///
ENTRY       D02723                      Drug
NAME        Ecraprost (USAN/INN)
FORMULA     C28H48O6
EXACT_MASS  480.3451
MOL_WEIGHT  480.6771
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
EFFICACY    Platelet aggregation inhibitor, Prostaglandin E1 receptor agonist
COMMENT     Prostaglandin derivative
            Treatment of peripheral arterial occlusive disease
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     CAS: 136892-64-3
            PubChem: 17396890
            LigandBox: D02723
ATOM        34
            1   C1y C    24.2969  -18.4865
            2   C2y C    24.2969  -17.0860
            3   C2y C    22.9649  -16.6532
            4   C1x C    22.1417  -17.7863
            5   C1y C    22.9649  -18.9193
            6   C2b C    25.5098  -19.1868
            7   C2b C    26.7228  -18.4865
            8   C1c C    27.9357  -19.1868
            9   C1b C    29.1486  -18.4865
            10  C1b C    30.3616  -19.1868
            11  C1b C    31.5745  -18.4865
            12  C1b C    32.7874  -19.1868
            13  C1a C    34.0004  -18.4865
            14  C1b C    25.5098  -16.3857
            15  C1b C    26.7228  -17.0860
            16  C1b C    27.9357  -16.3857
            17  C1b C    29.1486  -17.0860
            18  C1b C    30.3616  -16.3857
            19  C1b C    31.5745  -17.0860
            20  C7a C    32.7874  -16.3857
            21  O7a O    34.0004  -17.0860
            22  C1b C    35.2133  -16.3857
            23  C1b C    36.4263  -17.0860
            24  O7a O    22.5359  -15.3330
            25  C7a C    21.1763  -15.0440
            26  O6a O    20.2202  -16.1064
            27  C1b C    20.7437  -13.7135
            28  C1b C    19.3586  -13.4192
            29  C1a C    18.9296  -12.1008
            30  O1a O    22.5359  -20.2395
            31  O1a O    27.9357  -20.5874
            32  O6a O    32.7874  -14.9852
            33  C1b C    37.6248  -16.3857
            34  C1a C    38.8378  -17.0860
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    3  24 1
            25   24  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30    5  30 1 #Down
            31    8  31 1 #Down
            32   20  32 2
            33   23  33 1
            34   33  34 1
///
ENTRY       D02724                      Drug
NAME        Bimatoprost (JAN/USAN/INN);
            Lumigan (TN);
            Latisse (TN)
FORMULA     C25H37NO4
EXACT_MASS  415.2723
MOL_WEIGHT  415.5656
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319 2679
            ATC code: S01EE03
            Product: D02724<JP/US>
EFFICACY    Antiglaucoma, Eyelash growth stimulant
  DISEASE   Open angle glaucoma [DS:H00612]
COMMENT     Prostamide analog
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 155206-00-1
            PubChem: 17396891
            ChEBI: 51230
            PDB-CCD: 15M
            LigandBox: D02724
ATOM        30
            1   C1y C    11.4800  -17.9900
            2   C1y C    11.4800  -16.5900
            3   C1y C    10.1485  -16.1574
            4   C1x C     9.3256  -17.2900
            5   C1y C    10.1485  -18.4226
            6   O1a O     9.7197  -14.8378
            7   O1a O     9.7197  -19.7422
            8   C1b C    12.6924  -15.8900
            9   C2b C    13.9049  -16.5900
            10  C2b C    12.6924  -18.6900
            11  C2b C    13.9049  -17.9900
            12  C1c C    15.1173  -18.6900
            13  C1b C    16.3297  -17.9900
            14  C1b C    17.5422  -18.6900
            15  C2b C    15.3049  -16.5900
            16  C1b C    16.5424  -15.8900
            17  C1b C    17.7549  -16.5900
            18  C1b C    18.9673  -15.8900
            19  C5a C    20.1797  -16.5900
            20  N1b N    21.3922  -15.8900
            21  C1b C    22.6046  -16.5900
            22  O1a O    15.1173  -20.0900
            23  C8y C    17.5422  -20.0900
            24  C8x C    16.3508  -20.7781
            25  C8x C    16.3510  -22.1781
            26  C8x C    17.5636  -22.8779
            27  C8x C    18.7550  -22.1898
            28  C8x C    18.7547  -20.7898
            29  O5a O    20.1797  -17.9899
            30  C1a C    23.8211  -15.8877
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    1  10 1 #Up
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   12  22 1 #Down
            23   14  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   19  29 2
            31   21  30 1
///
ENTRY       D02725                      Drug
NAME        Sulprostone (USAN/INN)
FORMULA     C23H31NO7S
EXACT_MASS  465.1821
MOL_WEIGHT  465.5597
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01959  Prostaglandin E2 derivative
REMARK      ATC code: G02AD05
EFFICACY    Oxytocic, Prostaglandin E2 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     CAS: 60325-46-4
            PubChem: 17396892
            LigandBox: D02725
            NIKKAJI: J18.517E
ATOM        32
            1   C1y C    15.1200  -12.1100
            2   C1y C    15.1200  -10.7100
            3   C5x C    13.7885  -10.2774
            4   C1x C    12.9656  -11.4100
            5   C1y C    13.7885  -12.5426
            6   C1b C    16.3324  -10.0100
            7   C2b C    17.5449  -10.7100
            8   C2b C    16.3324  -12.8100
            9   C2b C    17.5449  -12.1100
            10  C1c C    18.7573  -12.8100
            11  C1b C    19.9697  -12.1100
            12  O2a O    21.1822  -12.8100
            13  C8y C    21.1822  -14.2100
            14  C8x C    19.9908  -14.8981
            15  C8x C    19.9910  -16.2981
            16  C8x C    21.2036  -16.9979
            17  C8x C    22.3950  -16.3098
            18  C8x C    22.3947  -14.9098
            19  O1a O    18.7573  -14.2100
            20  C2b C    18.9449  -10.7100
            21  C1b C    20.1824  -10.0100
            22  C1b C    21.3949  -10.7100
            23  C1b C    22.6073  -10.0100
            24  C5a C    23.8197  -10.7100
            25  N1b N    25.0322  -10.0100
            26  S4a S    26.2446  -10.7100
            27  C1a C    27.4570  -10.0100
            28  O5a O    23.8197  -12.1099
            29  O3c O    25.2547  -11.6999
            30  O3c O    27.2346  -11.6999
            31  O5x O    13.3597   -8.9578
            32  O1a O    13.3597  -13.8622
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     6   7 1
            8     1   8 1 #Up
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   10  19 1 #Down
            21    7  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   24  28 2
            30   26  29 2
            31   26  30 2
            32    3  31 2
            33    5  32 1 #Down
///
ENTRY       D02726                      Drug
NAME        Meteneprost (USAN/INN)
FORMULA     C23H38O4
EXACT_MASS  378.277
MOL_WEIGHT  378.5454
EFFICACY    Oxytocic
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 61263-35-2
            PubChem: 17396893
            ChEBI: 165325
            LigandBox: D02726
            NIKKAJI: J18.321K
ATOM        27
            1   C1y C    21.7692  -19.5520
            2   C1y C    21.7692  -18.1421
            3   C2y C    20.4283  -17.7065
            4   C1x C    19.5997  -18.8471
            5   C1y C    20.4283  -19.9876
            6   C2b C    22.9901  -20.8869
            7   C2b C    24.2111  -20.1820
            8   C1c C    25.4321  -20.8869
            9   C1d C    26.6530  -20.1820
            10  C1b C    27.8740  -20.8869
            11  C1b C    29.0949  -20.1820
            12  C1b C    30.3158  -20.8869
            13  C1a C    31.5369  -20.1820
            14  C1b C    22.9901  -16.4572
            15  C2b C    24.2111  -17.1621
            16  C2a C    19.9965  -16.3776
            17  C2b C    25.6210  -17.1621
            18  C1b C    26.8672  -16.4572
            19  C1b C    28.0882  -17.1621
            20  C1b C    29.3091  -16.4572
            21  C6a C    30.5300  -17.1621
            22  O6a O    31.7510  -16.4572
            23  O6a O    30.5300  -18.5014
            24  O1a O    25.4321  -22.2967
            25  O1a O    19.9965  -21.3165
            26  C1a C    27.6429  -19.1920
            27  C1a C    25.6630  -19.1920
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    2  14 1 #Down
            15   14  15 1
            16    3  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24    8  24 1 #Down
            25    5  25 1 #Down
            26    9  26 1
            27    9  27 1
///
ENTRY       D02727                      Drug
NAME        Cloprostenol sodium (USP);
            Estrumate (TN)
FORMULA     C22H28ClO6. Na
EXACT_MASS  446.1472
MOL_WEIGHT  446.8969
REMARK      Chemical structure group: DG02874
EFFICACY    Oxytocic (veterinary)
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
DBLINKS     CAS: 55028-72-3
            PubChem: 17396894
            ChEBI: 177470
            LigandBox: D02727
            NIKKAJI: J327.788G
ATOM        30
            1   C1y C    21.0961  -17.5170
            2   C1y C    21.0961  -16.1154
            3   C1y C    19.7631  -15.6823
            4   C1x C    18.9393  -16.8162
            5   C1y C    19.7631  -17.9501
            6   O1a O    19.3338  -19.2711
            7   O1a O    19.3338  -14.3612
            8   C1b C    22.3099  -15.4146
            9   C2b C    23.5237  -16.1154
            10  C2b C    24.9253  -16.1154
            11  C1b C    26.1642  -15.4146
            12  C1b C    27.3780  -16.1154
            13  C1b C    28.5918  -15.4146
            14  C6a C    29.8056  -16.1154
            15  O6a O    31.0194  -15.4146 #-
            16  C2b C    22.3099  -18.2178
            17  C2b C    23.5237  -17.5170
            18  C1c C    24.7375  -18.2178
            19  C1b C    25.9512  -17.5170
            20  O2a O    27.1651  -18.2178
            21  O1a O    24.7375  -19.6193
            22  C8y C    27.1651  -19.6193
            23  C8x C    25.9724  -20.3082
            24  C8x C    25.9726  -21.7098
            25  C8x C    27.1865  -22.4104
            26  C8y C    28.3793  -21.7215
            27  C8x C    28.3790  -20.3199
            28  X   Cl   29.5970  -22.4243
            29  O6a O    29.8056  -17.5169
            30  Z   Na   33.6402  -15.4146 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     2   8 1 #Up
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    1  16 1 #Down
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Up
            22   20  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   26  28 1
            30   14  29 2
///
ENTRY       D02728                      Drug
NAME        Fluprostenol sodium (USAN);
            Equimate (TN)
FORMULA     C23H28F3O6. Na
EXACT_MASS  480.1736
MOL_WEIGHT  480.4498
EFFICACY    Luteolytic (veterinary)
COMMENT     Prostaglandin derivative
DBLINKS     CAS: 55028-71-2
            PubChem: 17396895
            LigandBox: D02728
            NIKKAJI: J327.787I
ATOM        33
            1   C1y C    13.5337  -14.7139
            2   C1y C    13.5337  -13.3126
            3   C1y C    12.2024  -12.8922
            4   C1x C    11.3616  -14.0133
            5   C1y C    12.2024  -15.1343
            6   O1a O    11.7820  -11.5609
            7   O1a O    11.7820  -16.4656
            8   C1b C    14.7248  -12.6119
            9   C2b C    15.9860  -13.3126
            10  C2b C    14.7248  -15.4146
            11  C2b C    15.9860  -14.7139
            12  C1c C    17.1771  -15.4146
            13  C1b C    18.3682  -14.7139
            14  O2a O    19.6294  -15.4146
            15  C2b C    17.3873  -13.3126
            16  C1b C    18.5784  -12.6119
            17  C1b C    19.8396  -13.3126
            18  C1b C    21.0308  -12.6119
            19  C6a C    22.2219  -13.3126
            20  O6a O    23.4831  -12.6119 #-
            21  O6a O    22.2219  -14.7139
            22  O1a O    17.1771  -16.8159
            23  C8y C    19.6294  -16.8159
            24  C8x C    18.4383  -17.5166
            25  C8x C    18.4383  -18.9180
            26  C8x C    19.6294  -19.6186
            27  C8y C    20.8206  -18.9180
            28  C8x C    20.8206  -17.5166
            29  C1d C    22.0117  -19.6186
            30  X   F    23.2729  -20.3193
            31  X   F    22.7124  -18.4275
            32  X   F    21.3110  -20.8098
            33  Z   Na   25.9698  -12.5999 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     2   8 1 #Up
            9     8   9 1
            10    1  10 1 #Down
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   12  22 1 #Up
            23   14  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   27  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
///
ENTRY       D02729                      Drug
NAME        Itopride hydrochloride (JAN);
            Ganaton (TN)
FORMULA     C20H26N2O4. HCl
EXACT_MASS  394.1659
MOL_WEIGHT  394.8924
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
              DG01594  Butyrylcholinesterase inhibitor
            Gastrointestinal agent
             DG01763  Propulsive
            Metabolizing enzyme substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
REMARK      Therapeutic category: 2399
            ATC code: A03FA07
            Chemical structure group: DG01395
            Product (DG01395): D02729<JP>
EFFICACY    Prokinetic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: FMO1 [HSA:2326], FMO3 [HSA:2328]
INTERACTION  
DBLINKS     CAS: 122892-31-3
            PubChem: 17396896
            LigandBox: D02729
            NIKKAJI: J557.524I
ATOM        27
            1   C8y C    14.4200  -16.2400
            2   C8x C    14.4200  -14.8400
            3   C8x C    13.1600  -16.9400
            4   C5a C    15.6800  -16.9400
            5   C8x C    13.1600  -14.1400
            6   C8y C    11.9700  -16.2400
            7   N1b N    16.8700  -16.2400
            8   O5a O    15.6800  -18.3400
            9   C8y C    11.9700  -14.8400
            10  O2a O    10.7800  -16.9400
            11  C1b C    18.1300  -16.9400
            12  O2a O    10.7800  -14.1400
            13  C8y C    19.3200  -16.2400
            14  C1a C     9.5200  -14.8400
            15  C1a C     9.5200  -16.3100
            16  C8x C    20.5100  -16.9400
            17  C8x C    21.7000  -16.2400
            18  C8y C    21.7000  -14.8400
            19  C8x C    20.5100  -14.1400
            20  C8x C    19.3200  -14.8400
            21  O2a O    22.9600  -14.1400
            22  C1b C    24.1500  -14.8400
            23  C1b C    25.3400  -14.1400
            24  N1c N    26.6000  -14.8400
            25  C1a C    27.7900  -14.1400
            26  C1a C    26.6000  -16.2400
            27  X   Cl   24.5700  -18.8300
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    6   9 2
            14   12  14 1
            15   10  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   13  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
///
ENTRY       D02730                      Drug
NAME        Tegaserod maleate (USAN);
            Zelnorm (TN)
FORMULA     C16H23N5O. C4H4O4
EXACT_MASS  417.2012
MOL_WEIGHT  417.4589
CLASS       Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: A06AX06
            Chemical structure group: DG00081
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of gastrointestinal moility disorders
TARGET      HTR4 [HSA:3360] [KO:K04160]
METABOLISM  Enzyme: UGT [KO:K00699]
DBLINKS     CAS: 189188-57-6
            PubChem: 17396897
            ChEBI: 51044
            LigandBox: D02730
ATOM        30
            1   C8y C    26.2670  -13.3791
            2   C8y C    23.9920  -13.3791
            3   C8x C    26.2670  -14.6931
            4   C8y C    23.9920  -14.6931
            5   C8x C    22.8516  -12.7250
            6   N4x N    25.1265  -15.3472
            7   C8x C    22.8516  -15.3530
            8   C8y C    21.7286  -13.3791
            9   C8x C    21.7286  -14.6931
            10  C2b C    27.4990  -12.6964
            11  N2b N    28.7017  -13.3908
            12  N1b N    29.9043  -12.6964
            13  C2c C    31.1068  -13.3908
            14  N1b N    32.3095  -12.6964
            15  C1b C    33.5121  -13.3908
            16  C1b C    34.7146  -12.6964
            17  C1b C    35.9173  -13.3908
            18  C1b C    37.1198  -12.6964
            19  N2a N    31.1068  -14.7794
            20  C1a C    38.3285  -13.3942
            21  O2a O    20.5189  -12.6835
            22  C1a C    19.3231  -13.3770
            23  C2b C    34.4628  -17.6579
            24  C2b C    36.1100  -17.6579
            25  C6a C    33.7765  -18.8466
            26  C6a C    36.7964  -18.8466
            27  O6a O    38.1689  -18.8466
            28  O6a O    32.4040  -18.8466
            29  O6a O    34.4535  -20.0187
            30  O6a O    36.1194  -20.0187
BOND        30
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     4   6 1
            10    8   9 1
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  19 2
            21   18  20 1
            22    8  21 1
            23   21  22 1
            24   23  24 2
            25   23  25 1
            26   24  26 1
            27   26  27 2
            28   25  28 1
            29   25  29 2
            30   26  30 1
///
ENTRY       D02731                      Drug
NAME        Vardenafil dihydrochoride (USAN);
            Levitra (TN)
FORMULA     C23H32N6O4S. 2HCl
EXACT_MASS  560.1739
MOL_WEIGHT  561.5249
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BE09
            Chemical structure group: DG00487
            Product (DG00487): D03260<JP/US>
EFFICACY    Vasodilator, Impotence therapy, Phosphodiesterase V inhibitor
COMMENT     Treatment of erectile dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 224789-15-5
            PubChem: 17396898
            LigandBox: D02731
ATOM        36
            1   C8y C    31.5505  -18.2031
            2   C8y C    32.7642  -17.4970
            3   C8y C    31.5505  -19.6096
            4   C8x C    30.3365  -17.5086
            5   N4x N    33.9723  -18.1973
            6   N5x N    32.7526  -16.0964
            7   C8x C    30.3365  -20.3097
            8   O2a O    32.7526  -20.3040
            9   C8y C    29.1285  -18.2031
            10  N4y N    35.1920  -17.5027
            11  C8y C    33.9723  -15.3961
            12  C8x C    29.1228  -19.6037
            13  C1b C    33.9606  -19.6037
            14  S4a S    27.9205  -17.5027
            15  C8y C    35.1860  -16.1022
            16  C8y C    36.5225  -17.9288
            17  O5x O    33.9723  -13.9898
            18  C1a C    35.1627  -20.3040
            19  N1y N    26.7126  -18.1973
            20  O3c O    28.9126  -16.5049
            21  O3c O    26.9168  -16.5049
            22  C8y C    36.5167  -15.6588
            23  N5x N    37.3513  -16.7908
            24  C1b C    36.9484  -19.2536
            25  C1x C    26.7126  -19.5980
            26  C1x C    25.4988  -17.4911
            27  C1a C    36.9545  -14.3223
            28  C1b C    38.3083  -19.5395
            29  C1x C    25.4988  -20.2982
            30  C1x C    24.2850  -18.1973
            31  C1a C    38.7400  -20.8701
            32  N1y N    24.2850  -19.5980
            33  C1b C    23.0770  -20.3040
            34  C1a C    21.8842  -19.6237
            35  X   Cl   41.4539  -17.6487
            36  X   Cl   41.4539  -17.6487
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   33  34 1
BRACKET     1    39.7600  -18.5500   39.7600  -16.6600
            1    42.4900  -16.6600   42.4900  -18.5500
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D02732                      Drug
NAME        Pranlukast hydrate (JP18);
            Onon (TN)
FORMULA     (C27H23N5O4)2. H2O
EXACT_MASS  980.3606
MOL_WEIGHT  981.0205
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4490
            ATC code: R03DC02
            Chemical structure group: DG01065
            Product (DG01065): D02732<JP>
EFFICACY    Antiallergic, Antiasthmatic, Anti-inflammatory, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 150821-03-7
            PubChem: 17396899
            LigandBox: D02732
            NIKKAJI: J1.627.638C
ATOM        73
            1   C8y C    30.1000  -18.4100
            2   C8x C    31.2900  -19.1800
            3   C8x C    32.5500  -18.4100
            4   C8y C    32.5500  -17.0100
            5   C8x C    31.2900  -16.3100
            6   C8x C    30.1000  -17.0100
            7   C5a C    28.9100  -19.1800
            8   N1b N    27.6500  -18.4800
            9   O5a O    28.9100  -20.5800
            10  C8y C    26.4600  -19.1100
            11  C8y C    25.2700  -18.4800
            12  C8y C    24.0800  -19.1800
            13  C8x C    24.0800  -20.5800
            14  C8x C    25.2700  -21.2800
            15  C8x C    26.4600  -20.5100
            16  O2a O    33.7400  -16.3100
            17  C1b C    35.0000  -17.0100
            18  C1b C    36.1900  -16.3100
            19  C1b C    37.3800  -17.0100
            20  C1b C    38.6400  -16.3100
            21  C8y C    39.8300  -17.0100
            22  C8x C    39.8300  -18.4100
            23  C8x C    41.0900  -19.1800
            24  C8x C    42.2800  -18.4100
            25  C8x C    42.2800  -17.0100
            26  C8x C    41.0900  -16.3100
            27  O2x O    25.2700  -17.0800
            28  C8y C    24.0800  -16.3100
            29  C8x C    22.8900  -17.0800
            30  C8y C    22.8900  -18.4800
            31  C8y C    24.0800  -14.9100
            32  N4x N    25.2000  -14.1400
            33  N5x N    24.7800  -12.8100
            34  N5x N    23.3800  -12.8100
            35  N5x N    22.9600  -14.1400
            36  O5x O    21.6300  -19.1800
            37  O0  O    41.0900  -22.6800
            38  C8y C    30.1000  -18.4100
            39  C8x C    31.2900  -19.1800
            40  C8x C    32.5500  -18.4100
            41  C8y C    32.5500  -17.0100
            42  C8x C    31.2900  -16.3100
            43  C8x C    30.1000  -17.0100
            44  O2a O    33.7400  -16.3100
            45  C1b C    35.0000  -17.0100
            46  C1b C    36.1900  -16.3100
            47  C1b C    37.3800  -17.0100
            48  C1b C    38.6400  -16.3100
            49  C8y C    39.8300  -17.0100
            50  C8x C    39.8300  -18.4100
            51  C8x C    41.0900  -19.1800
            52  C8x C    42.2800  -18.4100
            53  C8x C    42.2800  -17.0100
            54  C8x C    41.0900  -16.3100
            55  C5a C    28.9100  -19.1800
            56  N1b N    27.6500  -18.4800
            57  C8y C    26.4600  -19.1100
            58  C8y C    25.2700  -18.4800
            59  C8y C    24.0800  -19.1800
            60  C8x C    24.0800  -20.5800
            61  C8x C    25.2700  -21.2800
            62  C8x C    26.4600  -20.5100
            63  C8y C    22.8900  -18.4800
            64  C8x C    22.8900  -17.0800
            65  C8y C    24.0800  -16.3100
            66  O2x O    25.2700  -17.0800
            67  C8y C    24.0800  -14.9100
            68  N4x N    25.2000  -14.1400
            69  N5x N    24.7800  -12.8100
            70  N5x N    23.3800  -12.8100
            71  N5x N    22.9600  -14.1400
            72  O5x O    21.6300  -19.1800
            73  O5a O    28.9100  -20.5800
BOND        80
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   11  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   12  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   31  35 2
            40   30  36 2
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   38  55 1
            48   55  56 1
            49   55  73 2
            50   56  57 1
            51   57  58 2
            52   58  59 1
            53   59  60 2
            54   60  61 1
            55   61  62 2
            56   57  62 1
            57   41  44 1
            58   44  45 1
            59   45  46 1
            60   46  47 1
            61   47  48 1
            62   48  49 1
            63   49  50 2
            64   50  51 1
            65   51  52 2
            66   52  53 1
            67   53  54 2
            68   49  54 1
            69   58  66 1
            70   66  65 1
            71   65  64 2
            72   64  63 1
            73   59  63 1
            74   65  67 1
            75   67  68 1
            76   68  69 1
            77   69  70 2
            78   70  71 1
            79   67  71 2
            80   63  72 2
BRACKET     1    21.2800  -21.6300   21.2800  -12.4600
            1    42.7000  -12.4600   42.7000  -21.6300
            1  2
  ORIGINAL  1    1   2   3   4   5   6  16  17  18  19  20  21  22  23  24  25
            1   26   7   8  10  11  12  13  14  15  30  29  28  27  31  32  33
            1   34  35  36   9
  REPEAT    1   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            1   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            1   70  71  72  73
///
ENTRY       D02733                      Drug
NAME        Trimethobenzamide hydrochloride (USP);
            Tigan (TN)
FORMULA     C21H28N2O5. HCl
EXACT_MASS  424.1765
MOL_WEIGHT  424.9184
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: R06AA10
            Chemical structure group: DG01671
            Product (DG01671): D02733<US>
EFFICACY    Anti-emetic
INTERACTION  
DBLINKS     CAS: 554-92-7
            PubChem: 17396900
            LigandBox: D02733
            NIKKAJI: J388.656E
ATOM        29
            1   C8y C    16.9400  -17.2200
            2   C8x C    16.9400  -15.8200
            3   C8x C    15.7500  -17.9200
            4   C5a C    18.1300  -17.9200
            5   C8y C    15.6800  -15.1200
            6   C8y C    14.4900  -17.2900
            7   N1b N    19.3200  -17.2200
            8   O5a O    18.1300  -19.3200
            9   C8y C    14.4900  -15.8200
            10  O2a O    15.6800  -13.7200
            11  O2a O    13.3000  -17.9900
            12  C1b C    20.5800  -17.9200
            13  O2a O    13.3000  -15.1200
            14  C1a C    14.4900  -13.0200
            15  C8y C    21.7700  -17.2200
            16  C1a C    12.0400  -15.8200
            17  C8x C    22.9600  -17.9200
            18  C8x C    21.7700  -15.7500
            19  C8x C    24.1500  -17.2200
            20  C8x C    22.9600  -15.0500
            21  C8y C    24.1500  -15.7500
            22  O2a O    25.4100  -15.0500
            23  C1b C    26.6700  -15.7500
            24  C1b C    27.9300  -15.0500
            25  N1c N    29.1200  -15.7500
            26  C1a C    29.1200  -17.2200
            27  C1a C    30.3800  -15.0500
            28  C1a C    12.1100  -17.2900
            29  X   Cl   29.2600  -19.3200
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    6   9 1
            28   20  21 1
            29   11  28 1
///
ENTRY       D02734                      Drug
NAME        Abacavir succinate (USAN)
FORMULA     C14H18N6O. C4H6O4
EXACT_MASS  404.1808
MOL_WEIGHT  404.4204
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      ATC code: J05AF06
            Chemical structure group: DG00660
            Product (DG00660): D00891<JP/US>
            Product (mixture): D10838<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 168146-84-7
            PubChem: 17396901
            LigandBox: D02734
ATOM        29
            1   C6a C    30.8546  -17.5451
            2   C1b C    32.0651  -16.8462
            3   C1b C    33.2755  -17.5451
            4   C6a C    34.4860  -16.8462
            5   O6a O    35.6965  -17.5451
            6   O6a O    30.8546  -18.9428
            7   O6a O    34.4860  -15.4485
            8   O6a O    29.8663  -16.5568
            9   C8y C    23.2400  -16.8700
            10  C8y C    23.2400  -18.3400
            11  C8y C    24.4300  -16.1700
            12  N5x N    22.0500  -16.3800
            13  N4y N    21.9800  -18.7600
            14  N5x N    24.4300  -19.1100
            15  N1b N    24.4300  -14.8400
            16  N5x N    25.6900  -16.9400
            17  C8x C    21.2100  -17.5000
            18  C1y C    20.8600  -19.6700
            19  C8y C    25.6900  -18.4100
            20  C1y C    25.6900  -14.1400
            21  C1x C    19.6700  -18.9000
            22  C2x C    20.4400  -21.0000
            23  N1a N    26.8800  -19.1800
            24  C1x C    27.0900  -14.2100
            25  C1x C    26.3900  -12.9500
            26  C1y C    18.6200  -19.6700
            27  C2x C    19.1100  -21.0000
            28  C1b C    17.2900  -19.3200
            29  O1a O    16.2400  -20.1600
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     4   7 2
            7     1   8 1
            8     9  10 2
            9     9  11 1
            10    9  12 1
            11   10  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   12  17 2
            16   18  13 1 #Up
            17   14  19 2
            18   15  20 1
            19   18  21 1
            20   18  22 1
            21   19  23 1
            22   20  24 1
            23   20  25 1
            24   21  26 1
            25   22  27 2
            26   26  28 1 #Up
            27   28  29 1
            28   13  17 1
            29   16  19 1
            30   24  25 1
            31   26  27 1
///
ENTRY       D02735                      Drug
NAME        Rimabotulinumtoxin B (USAN);
            Botulinum toxin type B (JAN);
            Myobloc (TN)
SOURCE      Clostridium botulinum B [TAX:36827]
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
REMARK      Therapeutic category: 1229
            ATC code: M03AX01
            Chemical structure group: DG00772
            Product (DG00772): D00783<JP/US> D02735<JP/US> D11405<US>
EFFICACY    Skeletal muscle relaxant
  DISEASE   Cervical dystonia [DS:H01608]
COMMENT     Treatment of Chronic sialorrhea
TARGET      SNAP25 [HSA:6616] [KO:K18211]
INTERACTION  
DBLINKS     CAS: 93384-44-2
            PubChem: 47205813
///
ENTRY       D02736                      Drug
NAME        Fomivirsen sodium (USAN);
            Vitravene preservative free (TN)
FORMULA     C204H243N63O114P20S20. 20Na
EXACT_MASS  7117.2274
MOL_WEIGHT  7122.0365
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      ATC code: S01AD08
            Chemical structure group: DG01125
EFFICACY    Antiviral, Translation inhibitor
COMMENT     Antisense oligonucleotide
            Therapy of cytomegalovirus retinitis
TARGET      HCMV IE2 [KO:K22775] (mRNA)
INTERACTION  
DBLINKS     CAS: 160369-77-7
            PubChem: 47205814
///
ENTRY       D02737                      Drug
NAME        Palivizumab (USAN/INN);
            Palivizumab (genetical recombination) (JAN);
            Synagis (TN)
  ABBR      PZ
REMARK      Therapeutic category: 6250
            ATC code: J06BD01
            Product: D02737<JP/US>
EFFICACY    Antiviral, Anti-RS virus humanized antibody
  DISEASE   Respiratory syncytial virus infection [DS:H00401]
COMMENT     Monoclonal antibody
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 188039-54-5
            PubChem: 47205815
///
ENTRY       D02738                      Drug
NAME        Abarelix (USAN/INN);
            Plenaxis (TN)
FORMULA     C72H95ClN14O14
EXACT_MASS  1414.6841
MOL_WEIGHT  1416.0631
REMARK      ATC code: L02BX01
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 183552-38-7
            PubChem: 17396902
            ChEBI: 337298
            LigandBox: D02738
            NIKKAJI: J1.401.931F
ATOM        101
            1   C8x C    25.5370  -18.8199
            2   C8x C    24.3524  -20.9801
            3   C8x C    25.5370  -21.6770
            4   C8x C    26.7914  -20.9801
            5   N5x N    26.7914  -19.5167
            6   C8y C    11.3211  -18.8199
            7   C8y C    11.3211  -17.4261
            8   C8x C    10.1365  -16.7293
            9   C8x C     8.8821  -17.4261
            10  C8x C     8.8821  -18.8199
            11  C8x C    10.1365  -19.5167
            12  C8x C    12.5058  -19.5167
            13  C8x C    13.7601  -18.8199
            14  C8y C    13.7601  -17.4261
            15  C8x C    12.5058  -16.7293
            16  C1b C    14.7357  -16.7293
            17  C1c C    15.9901  -17.4261
            18  N1b N    18.3594  -17.4261
            19  C5a C    17.1747  -16.7293
            20  O5a O    17.1747  -15.3356
            21  C1c C    19.5441  -16.7293
            22  C5a C    20.7984  -17.4261
            23  N1b N    21.9831  -16.7293
            24  C1c C    23.1677  -17.4261
            25  C5a C    24.4221  -16.7293
            26  N1b N    25.6067  -17.4261
            27  C1c C    26.7217  -16.7293
            28  C5a C    27.9760  -17.4261
            29  N1c N    29.1607  -16.7293
            30  C1c C    30.3453  -17.4261
            31  C5a C    31.5997  -16.7293
            32  C1b C    19.5441  -15.3356
            33  O5a O    20.7984  -18.8199
            34  C1b C    23.1677  -18.8199
            35  C1b C    26.7217  -15.3356
            36  O5a O    24.4221  -15.3356
            37  O5a O    27.9760  -18.8199
            38  C1a C    29.1607  -15.3356
            39  O5a O    31.5997  -15.3356
            40  N1b N    32.7843  -17.4261
            41  N1b N    36.4081  -16.7293
            42  C1c C    33.9690  -16.7293
            43  C5a C    35.1537  -17.4261
            44  N1a N    36.4081  -15.3356
            45  C5a C    35.1537  -14.6387
            46  C1b C    33.9690  -15.3356
            47  O5a O    35.1537  -13.2450
            48  O5a O    35.1537  -18.8199
            49  C1c C    37.6624  -17.4261
            50  C5a C    38.8471  -16.7293
            51  N1b N    40.0318  -17.4261
            52  C1c C    41.2861  -16.7293
            53  C5a C    42.4708  -17.4261
            54  C1b C    37.7321  -18.8199
            55  O5a O    38.8471  -15.3356
            56  C1b C    30.3453  -18.8199
            57  C1b C    41.2861  -14.7084
            58  O5a O    42.4708  -18.8199
            59  C1b C    42.4708  -14.0115
            60  C1b C    43.7251  -14.7084
            61  C1b C    44.9098  -14.0115
            62  N1b N    44.9098  -12.6178
            63  C1c C    44.9098  -11.2241
            64  C1a C    46.0944  -10.5273
            65  C1a C    43.7251  -10.5273
            66  N1b N    15.9901  -18.8199
            67  C5a C    17.1747  -19.5167
            68  C1a C    18.3594  -18.8199
            69  O5a O    17.1747  -20.9104
            70  C1y C    44.8401  -17.4261
            71  C1x C    45.5369  -15.2659
            72  C1x C    44.1432  -15.2659
            73  N1y N    43.7251  -16.5899
            74  C1x C    45.9550  -16.5899
            75  C5a C    44.8401  -18.7502
            76  O5a O    43.8645  -19.7258
            77  C8y C    20.7287  -14.6387
            78  C8x C    21.9831  -15.2659
            79  C8x C    23.1677  -14.4993
            80  C8y C    23.1680  -13.1753
            81  C8x C    21.9137  -12.4785
            82  C8x C    20.7290  -13.2450
            83  X   Cl   24.3527  -12.4088
            84  C8y C    24.3524  -19.5167
            85  O1a O    27.9063  -14.6387
            86  C8y C    31.5300  -19.5167
            87  C8x C    32.7843  -18.8199
            88  C8x C    31.4682  -20.9165
            89  C8x C    32.7363  -21.6286
            90  C8y C    33.9405  -20.9663
            91  C8x C    33.9824  -19.5319
            92  O1a O    35.1329  -21.6880
            93  C1c C    38.9724  -19.4556
            94  C1a C    40.1431  -18.6993
            95  C1a C    38.9724  -20.8493
            96  C1a C    45.5714  -21.4327
            97  C1c C    46.5470  -20.4571
            98  N1b N    46.1863  -19.1108
            99  N1a N    48.2540  -22.1641
            100 C5a C    47.8932  -20.8178
            101 O5a O    48.8787  -19.8323
BOND        106
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    6  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    7  15 1
            16   14  16 1
            17   16  17 1
            18   18  19 1
            19   17  19 1
            20   19  20 2
            21   18  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   21  32 1 #Down
            33   22  33 2
            34   24  34 1 #Up
            35   27  35 1 #Up
            36   25  36 2
            37   28  37 2
            38   29  38 1
            39   31  39 2
            40   31  40 1
            41   42  43 1
            42   43  41 1
            43   44  45 1
            44   45  46 1
            45   45  47 2
            46   43  48 2
            47   42  46 1 #Down
            48   40  42 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   41  49 1
            54   49  54 1 #Down
            55   50  55 2
            56   30  56 1 #Down
            57   52  57 1 #Up
            58   53  58 2
            59   57  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   63  65 1
            66   66  67 1
            67   67  68 1
            68   67  69 2
            69   17  66 1 #Down
            70   71  72 1
            71   72  73 1
            72   73  70 1
            73   70  74 1
            74   71  74 1
            75   53  73 1
            76   75  76 2
            77   70  75 1 #Up
            78   77  32 1
            79   78  79 2
            80   79  80 1
            81   80  81 2
            82   81  82 1
            83   82  77 2
            84   80  83 1
            85   77  78 1
            86   34  84 1
            87    2  84 1
            88   84   1 2
            89   35  85 1
            90   56  86 1
            91   88  89 2
            92   89  90 1
            93   90  91 2
            94   91  87 1
            95   86  88 1
            96   86  87 2
            97   90  92 1
            98   54  93 1
            99   93  94 1
            100  93  95 1
            101  97  98 1
            102  75  98 1
            103  99 100 1
            104  97 100 1
            105  97  96 1 #Up
            106 100 101 2
///
ENTRY       D02739                      Drug
NAME        Ablukast (USAN/INN)
FORMULA     C28H34O8
EXACT_MASS  498.2254
MOL_WEIGHT  498.5648
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
REMARK      Chemical structure group: DG01244
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 96566-25-5
            PubChem: 17396903
            LigandBox: D02739
            NIKKAJI: J380.208F
ATOM        36
            1   C8x C    24.8447  -20.8528
            2   C8y C    24.8447  -22.2522
            3   C8y C    26.0566  -22.9520
            4   C8y C    27.2686  -22.2522
            5   C8y C    27.2686  -20.8528
            6   C8x C    26.0566  -20.1531
            7   C1a C    22.4208  -22.2522
            8   C5a C    23.6328  -22.9520
            9   O5a O    23.6328  -24.3514
            10  O2a O    28.5056  -20.1531
            11  C1b C    29.7176  -20.8528
            12  C1b C    30.9295  -20.1531
            13  C1b C    32.1414  -20.8528
            14  C1b C    33.3535  -20.1531
            15  C1b C    34.5654  -20.8528
            16  O2a O    35.7773  -20.1531
            17  C1a C    34.5654  -22.2522
            18  C5a C    35.7773  -22.9520
            19  C8y C    36.9893  -22.2522
            20  C8y C    36.9893  -20.8528
            21  C8x C    38.2012  -22.9520
            22  C8y C    39.4132  -22.2522
            23  C8y C    39.4132  -20.8528
            24  C8x C    38.2012  -20.1531
            25  C1x C    40.6251  -22.9520
            26  C1x C    41.8370  -22.2522
            27  C1y C    41.8370  -20.8528
            28  O2x O    40.6251  -20.1531
            29  O6a O    44.2609  -20.8528
            30  C6a C    43.0490  -20.1531
            31  O5a O    35.7773  -24.3514
            32  O6a O    43.0490  -18.7537
            33  O1a O    26.0566  -24.3520
            34  C1b C    28.5124  -22.9600
            35  C1b C    29.7249  -22.2600
            36  C1a C    30.9373  -22.9600
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   29  30 1
            32   27  30 1
            33   18  31 2
            34   30  32 2
            35    3  33 1
            36    4  34 1
            37   34  35 1
            38   35  36 1
///
ENTRY       D02740            Mixture   Drug
NAME        Lidocaine and prilocaine;
            Lidocaine and propitocaine;
            Emla (TN);
            Oraqix (TN);
            Lidocaine and prilocaine (TN)
COMPONENT   Lidocaine [DR:D00358], Prilocaine [DR:D00553]
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1219
            ATC code: N01BB52 N01BB54
            Product: D02740<JP/US>
EFFICACY    Anesthetic (topical)
COMMENT     Lidocaine is primarily metabolized by CYP1A2 and CYP3A4.
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 101362-25-8
            PubChem: 47205816
///
ENTRY       D02741                      Drug
NAME        Ablukast sodium (USAN);
            Ulpax (TN)
FORMULA     C28H33O8. Na
EXACT_MASS  520.2073
MOL_WEIGHT  520.5466
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
REMARK      Chemical structure group: DG01244
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 96565-55-8
            PubChem: 17396904
            LigandBox: D02741
ATOM        37
            1   C8x C    15.4487  -15.7324
            2   C8y C    15.4487  -17.1312
            3   C8y C    16.6377  -17.8306
            4   C8y C    17.8267  -17.1312
            5   C8y C    17.8267  -15.7324
            6   C8x C    16.6377  -15.0330
            7   C1a C    13.0008  -17.1312
            8   C5a C    14.1898  -17.8306
            9   O5a O    14.1898  -19.2294
            10  O2a O    19.0856  -15.0330
            11  C1b C    20.2746  -15.7324
            12  C1b C    21.5335  -15.0330
            13  C1b C    22.7225  -15.7324
            14  C1b C    23.9115  -15.0330
            15  C1b C    25.1005  -15.7324
            16  O2a O    26.3594  -15.0330
            17  C1a C    25.1005  -17.1312
            18  C5a C    26.3594  -17.8306
            19  C8y C    27.5484  -17.1312
            20  C8y C    27.5484  -15.7324
            21  C8x C    28.7373  -17.8306
            22  C8y C    29.9963  -17.1312
            23  C8y C    29.9963  -15.7324
            24  C8x C    28.7373  -15.0330
            25  C1x C    31.1852  -17.8306
            26  C1x C    32.3742  -17.1312
            27  C1y C    32.3742  -15.7324
            28  O2x O    31.1852  -15.0330
            29  O6a O    34.8221  -15.7324 #-
            30  C6a C    33.6331  -15.0330
            31  O5a O    26.3594  -19.2294
            32  O6a O    33.6331  -13.6342
            33  O1a O    16.6377  -19.2294
            34  C1b C    19.0856  -17.8306
            35  C1b C    20.2746  -17.1312
            36  C1a C    21.5335  -17.8306
            37  Z   Na   36.6131  -18.4274 #+
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   19  21 2
            22   21  22 1
            23   23  24 1
            24   20  24 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   23  28 1
            29   29  30 1
            30   27  30 1
            31   18  31 2
            32   30  32 2
            33    3  33 1
            34    4  34 1
            35   34  35 1
            36   35  36 1
            37   23  22 2
            38   22  25 1
///
ENTRY       D02742                      Drug
NAME        Acadesine (USAN/INN)
FORMULA     C9H14N4O5
EXACT_MASS  258.0964
MOL_WEIGHT  258.2313
REMARK      Same as: C04663
            ATC code: C01EB13
EFFICACY    Antineoplastic, Platelet aggregation inhibitor
DBLINKS     CAS: 2627-69-2
            PubChem: 17396905
            ChEBI: 28498
            LigandBox: D02742
            NIKKAJI: J14.878D
ATOM        18
            1   C1y C    26.5608  -19.4922
            2   C1y C    26.9833  -18.1544
            3   C1y C    25.1526  -19.4922
            4   O2x O    25.8567  -17.3095
            5   N4y N    28.1098  -17.4503
            6   C1y C    24.7301  -18.1544
            7   O1a O    27.2649  -20.6892
            8   O1a O    24.4485  -20.6892
            9   C1b C    23.4627  -17.4503
            10  O1a O    22.2658  -18.1544
            11  C8y C    29.4283  -17.8959
            12  C8y C    30.2715  -16.7783
            13  N5x N    29.4692  -15.6310
            14  C8x C    28.1301  -16.0396
            15  C5a C    31.6400  -16.8035
            16  N1a N    29.8456  -19.2472
            17  O5a O    32.3637  -15.6016
            18  N1a N    32.3161  -18.0259
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   6 1
            7     1   7 1 #Down
            8     3   8 1 #Down
            9     9  10 1
            10    6   9 1 #Up
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    5  14 1
            16   12  15 1
            17   11  16 1
            18   15  17 2
            19   15  18 1
///
ENTRY       D02743                      Drug
NAME        Celmoleukin (genetical recombination) (JP18);
            Celmoleukin (INN);
            Celeuk (TN)
FORMULA     C693H1118N178O203S7
EXACT_MASS  15406.0677
MOL_WEIGHT  15415.8178
EFFICACY    Antineoplastic, Immunostimulant, Biological response modifier
COMMENT     recombinant interleukin 2 [HSA:3558] [KO:K05429]
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
            IL2RB (CD122) [HSA:3560] [KO:K05069]
            IL2RG (CD132) [HSA:3561] [KO:K05070]
DBLINKS     CAS: 94218-72-1
            PubChem: 17396906
///
ENTRY       D02744                      Drug
NAME        Interferon alfacon-1 (USAN/INN);
            Interferon alfacon-1 (genetical recombination) (JAN);
            Advaferon (TN);
            Infergen (TN)
  ABBR      CIFN
FORMULA     C870H1366N236O259S9
EXACT_MASS  19551.846
MOL_WEIGHT  19564.1658
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB09 S01AD05
EFFICACY    Antiviral, Biological response modifier
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 118390-30-0
            PubChem: 47205817
///
ENTRY       D02745                      Drug
NAME        Interferon alfa-2b (USAN);
            Interferon alfa-2b (genetical recombination) (JAN);
            Intron A (TN)
FORMULA     C860H1353N229O255S9
EXACT_MASS  19256.7431
MOL_WEIGHT  19268.9111
SEQUENCE    CDLPQTHSLG SRRTLMLLAQ MRRISLFSCL KDRHDFGFPQ EEFGNQFQKA ETIPVLHEMI
            QQIFNLFSTK DSSAAWDETL LDKFYTELYQ QLNDLEACVI QGVGVTETPL MKEDSILAVR
            KYFQRITLYL KEKKYSPCAW EVVRAEIMRS FSLSTNLQES LRSKE
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB05
            Chemical structure group: DG01750
            Product (DG01750): D02745<US> D03305<JP> D04553<US>
EFFICACY    Antineoplastic, Antiviral, Biological response modifier
  DISEASE   Hairy cell leukemia [DS:H00006]
            Malignant melanoma [DS:H00038]
            Follicular lymphoma [DS:H01613]
            Condylomata acuminata [DS:H01418]
            AIDS-related Kaposi's sarcoma [DS:H00041]
            Chronic hepatitis C [DS:H00413]
            Chronic hepatitis B [DS:H00412]
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 99210-65-8
            PubChem: 47205818
///
ENTRY       D02746                      Drug
NAME        Acecainide hydrochloride (USAN)
FORMULA     C15H23N3O2. HCl
EXACT_MASS  313.1557
MOL_WEIGHT  313.823
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
EFFICACY    Antiarrhythmic, Cardiac depressant
INTERACTION  
DBLINKS     CAS: 34118-92-8
            PubChem: 17396907
            LigandBox: D02746
            NIKKAJI: J244.587E
ATOM        21
            1   N1b N    15.1900  -13.7200
            2   C5a C    14.0000  -14.4200
            3   C1a C    12.7400  -13.7200
            4   O5a O    14.0000  -15.8200
            5   C8y C    16.3800  -14.4200
            6   C8x C    17.5700  -13.7200
            7   C8x C    18.8300  -14.4200
            8   C8y C    18.8300  -15.8200
            9   C8x C    17.5700  -16.5200
            10  C8x C    16.3800  -15.8200
            11  C5a C    20.0200  -16.5200
            12  O5a O    20.0200  -17.9200
            13  N1b N    21.2100  -15.8200
            14  C1b C    22.4700  -16.5200
            15  C1b C    23.6600  -15.8200
            16  N1c N    24.8500  -16.5200
            17  C1b C    24.8500  -17.9200
            18  C1b C    26.1100  -15.8200
            19  C1a C    27.3000  -16.5200
            20  C1a C    26.1100  -18.6200
            21  X   Cl   31.5000  -17.2900
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    8  11 1
            12   11  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   17  20 1
///
ENTRY       D02747                      Drug
NAME        Peginterferon alfa-2a (USAN/INN);
            Peginterferon alfa-2a (genetical recombination) (JAN);
            Pegasys (TN)
FORMULA     C10H17N2O5R(C2H4O)n(C2H4O)n
SEQUENCE    CDLPQTHSLG SRRTLMLLAQ MRKISLFSCL KDRHDFGFPQ EEFGNQFQKA ETIPVLHEMI
            QQIFNLFSTK DSSAAWDETL LDKFYTELYQ QLNDLEACVI QGVGVTETPL MKEDSILAVR
            KYFQRITLYL KEKKYSPCAW EVVRAEIMRS FSLSTNLQES LRSKE
            (Disulfide bridge: 1-98, 29-138; Pegylation site: 31, 121, 131, 134)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Therapeutic category: 6399
            ATC code: L03AB11
            Product: D02747<JP/US>
EFFICACY    Antiviral, Biological response modifier
  DISEASE   Chronic hepatitis C [DS:H00413]
            Chronic hepatitis B [DS:H00412]
COMMENT     R: Interferon alfa-2a [DR:D00745]
            Treatment of hepatitis C
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 198153-51-4
            PubChem: 47205819
ATOM        24
            1   O2a O    20.5100  -27.6500
            2   C1b C    21.7224  -28.3500
            3   C1b C    22.9349  -27.6500
            4   O7a O    24.1473  -28.3500
            5   C7a C    25.3597  -27.6500
            6   N1b N    26.5722  -28.3500
            7   C1c C    27.7846  -27.6500
            8   C5a C    28.9970  -28.3500
            9   R   R    30.2095  -27.6500
            10  O5a O    28.9970  -29.7499
            11  C1b C    27.7846  -26.2500
            12  O6a O    25.3597  -26.2501
            13  C1b C    26.5762  -25.5523
            14  C1b C    26.5762  -24.1523
            15  C1b C    25.3807  -23.4620
            16  N1b N    24.1954  -24.1463
            17  C7a C    23.0031  -23.4577
            18  O7a O    21.8142  -24.1441
            19  C1b C    20.6238  -23.4566
            20  C1b C    19.4339  -24.1436
            21  O6a O    23.0031  -22.0503
            22  O2a O    18.2439  -23.4563
            23  C1a C    19.2976  -28.3500
            24  C1a C    17.0537  -24.1433
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    7  11 1 #Up
            11    5  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   17  21 2
            21   20  22 1
            22    1  23 1
            23   22  24 1
BRACKET     1    17.9200  -25.1300   17.9200  -23.0300
            1    20.7900  -23.0300   20.7900  -25.1300
            1  n
  ORIGINAL  1   19  20  22
  REPEAT    1 
            2    20.1600  -29.3300   20.1600  -27.2300
            2    23.1000  -27.2300   23.1000  -29.3300
            2  n
  ORIGINAL  2    1   2   3
  REPEAT    2 
///
ENTRY       D02748                      Drug
NAME        Peginterferon alfa-2b (USAN/INN);
            Peginterferon alfa-2b (genetical recombination) (JAN);
            Pegintron (TN);
            Sylatron (TN)
FORMULA     C2H3O2R(C2H4O)n
SEQUENCE    CDLPQTHSLG SRRTLMLLAQ MRRISLFSCL KDRHDFGFPQ EEFGNQFQKA ETIPVLHEMI
            QQIFNLFSTK DSSAAWDETL LDKFYTELYQ QLNDLEACVI QGVGVTETPL MKEDSILAVR
            KYFQRITLYL KEKKYSPCAW EVVRAEIMRS FSLSTNLQES LRSKE
            (Disulfide bridge: 1-98, 29-138; Pegylation site: 1, 31, 121, 134)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 6399
            ATC code: L03AB10
EFFICACY    Antiviral, Biological response modifier
  DISEASE   Melanoma [DS:H00038]
            Chronic Hepatitis C [DS:H00413]
COMMENT     R: Interferon alfa-2b [DR:D02745]
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
DBLINKS     CAS: 215647-85-1
            PubChem: 47205820
ATOM        8
            1   C7a C    23.8000  -25.4800
            2   R   R    25.0124  -26.1800
            3   O7a O    22.5876  -26.1800
            4   O6a O    23.8000  -24.0800
            5   C1b C    21.3921  -25.4896
            6   C1b C    20.2047  -26.1751
            7   O2a O    19.0135  -25.4871
            8   C1a C    17.8240  -26.1738
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
BRACKET     1    18.6900  -27.1600   18.6900  -25.0600
            1    21.5600  -25.0600   21.5600  -27.1600
            1  n
  ORIGINAL  1    5   6   7
  REPEAT    1 
///
ENTRY       D02749                      Drug
NAME        Teceleukin (USAN);
            Teceleukin (genetical recombination) (JP18);
            Imunace (TN)
FORMULA     C698H1127N179O204S8
EXACT_MASS  15537.1082
MOL_WEIGHT  15547.0139
SEQUENCE    MAPTSSSTKK TQLQLEHLLL DLQMILNGIN NYKNPKLTRM LTFKFYMPKK ATELKHLQCL
            EEELKPLEEV LNLAQSKNFH LRPRDLISNI NVIVLELKGS ETTFMCEYAD ETATIVEFLN
            RWITFCQSII STLT (Disulfid bridge: 59-106)
  TYPE      Peptide
REMARK      Therapeutic category: 6399
            Product: D02749<JP>
EFFICACY    Antineoplastic, Immunostimulant, Biological response modifier
COMMENT     recombinant interleukin 2 [HSA:3558] [KO:K05429]
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
            IL2RB (CD122) [HSA:3560] [KO:K05069]
            IL2RG (CD132) [HSA:3561] [KO:K05070]
INTERACTION  
DBLINKS     CAS: 136279-32-8
            PubChem: 47205821
///
ENTRY       D02750                      Drug
NAME        Aceclidine (USAN/INN);
            Glaucostat (TN)
FORMULA     C9H15NO2
EXACT_MASS  169.1103
MOL_WEIGHT  169.2209
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EB08
EFFICACY    Antihypertensive (intraocular), Miotic, Muscarinic acetylcholine receptor agonist
COMMENT     Treatment of narrow angle glaucoma
TARGET      CHRM1 [HSA:1128] [KO:K04129]
INTERACTION  
DBLINKS     CAS: 827-61-2
            PubChem: 17396908
            LigandBox: D02750
            NIKKAJI: J48.379F
ATOM        12
            1   O7a O    25.9646  -15.8341
            2   C7a C    27.1388  -16.5120
            3   C1a C    28.3129  -15.8341
            4   O6a O    27.1388  -17.8678
            5   C1y C    24.7522  -16.5341
            6   C1x C    24.7522  -17.9341
            7   C1y C    23.5397  -15.8341
            8   C1x C    22.3273  -16.5341
            9   C1x C    22.3273  -17.9341
            10  C1x C    23.0300  -17.1024
            11  C1x C    24.0800  -17.5449
            12  N1y N    23.5200  -18.6873
BOND        13
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     5   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     7  10 1
            10   10  11 1
            11   12   9 1
            12    6  12 1
            13   12  11 1
///
ENTRY       D02751                      Drug
NAME        Acedapsone (USAN/INN);
            Hansolar (TN)
FORMULA     C16H16N2O4S
EXACT_MASS  332.0831
MOL_WEIGHT  332.3742
EFFICACY    Antibacterial (leprostatic), Antimalarial
COMMENT     Diaminodiphenylsulfone derivative
            Dapsone [DR:D00592] derivative
DBLINKS     CAS: 77-46-3
            PubChem: 17396909
            LigandBox: D02751
            NIKKAJI: J79.181D
ATOM        23
            1   S4a S    24.7100  -15.4700
            2   C8y C    28.5600  -17.4300
            3   C8x C    28.5600  -16.1000
            4   C8x C    27.2300  -18.2000
            5   N1b N    29.7500  -18.2000
            6   C8x C    27.2300  -15.4000
            7   C8x C    26.0400  -17.4300
            8   C5a C    30.9400  -17.4300
            9   C8y C    26.0400  -16.1000
            10  C1a C    32.1300  -18.2000
            11  O5a O    30.9400  -16.1000
            12  O3c O    23.4500  -14.7700
            13  O3c O    25.9000  -14.7700
            14  C8x C    23.5900  -17.4300
            15  C8y C    23.5900  -16.1000
            16  C8x C    22.3300  -18.2000
            17  C8y C    21.1400  -17.4300
            18  C8x C    21.1400  -16.1000
            19  C8x C    22.3300  -15.4000
            20  N1b N    19.8800  -18.2000
            21  C5a C    18.6200  -17.4300
            22  O5a O    18.6200  -16.1000
            23  C1a C    17.4300  -18.2000
BOND        24
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 2
            5     5   8 1
            6     6   9 1
            7     8  10 1
            8     8  11 2
            9     7   9 2
            10    1   9 1
            11    7   4 1
            12    1  12 2
            13    1  13 2
            14   14  15 2
            15   15   1 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   21  23 1
///
ENTRY       D02752                      Drug
NAME        Acetosulfone sodium (USAN);
            Sulfadiasulfone sodium (INN);
            Promacetin (TN)
FORMULA     C14H14N3O5S2. Na
EXACT_MASS  391.0273
MOL_WEIGHT  391.3978
EFFICACY    Antibacterial (leprostatic)
DBLINKS     CAS: 128-12-1
            PubChem: 17396910
            LigandBox: D02752
            NIKKAJI: J10.336E
ATOM        25
            1   C8y C    20.8851  -18.2991
            2   C8x C    20.8851  -16.9665
            3   C8x C    22.1476  -19.0706
            4   N1a N    19.6928  -19.0706
            5   C8y C    22.1476  -16.2651
            6   C8y C    23.4101  -17.0366
            7   C8x C    23.4100  -18.4394
            8   S4a S    24.5323  -16.3353
            9   C8y C    28.3198  -18.2991
            10  C8x C    28.3198  -16.9665
            11  C8x C    27.0573  -19.0005
            12  N1a N    29.5121  -19.0005
            13  C8x C    27.0573  -16.2651
            14  C8x C    25.8649  -18.2991
            15  C8y C    25.8649  -16.9665
            16  O3c O    23.3400  -15.6339
            17  O3c O    25.7247  -15.6339
            18  S4a S    22.1476  -14.8624
            19  N1b N    23.3624  -14.1610 #-
            20  C1a C    24.5772  -12.0568
            21  C5a C    23.3624  -12.7582
            22  O5a O    22.3705  -11.7664
            23  O3c O    21.1558  -13.8705
            24  O3c O    20.9328  -15.5637
            25  Z   Na   25.4100  -14.1400 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     3   7 1
            8     6   8 1
            9     9  10 1
            10    9  11 2
            11    9  12 1
            12   10  13 2
            13   13  15 1
            14   14  15 2
            15    8  15 1
            16    8  16 2
            17    8  17 2
            18   14  11 1
            19    5  18 1
            20   18  19 1
            21   20  21 1
            22   19  21 1
            23   21  22 2
            24   18  23 2
            25   18  24 2
///
ENTRY       D02753                      Drug
NAME        Acifran (USAN/INN);
            Reductol (TN)
FORMULA     C12H10O4
EXACT_MASS  218.0579
MOL_WEIGHT  218.2054
EFFICACY    Antidyslipidemia (hyperlipoproteinemic)
DBLINKS     CAS: 72420-38-3
            PubChem: 17396911
            LigandBox: D02753
            NIKKAJI: J20.567B
ATOM        16
            1   C1z C    27.0136  -18.2339
            2   C5x C    27.4086  -19.5770
            3   C2x C    28.8081  -19.6163
            4   C2y C    29.2780  -18.2975
            5   O2x O    28.1689  -17.4431
            6   C6a C    30.6780  -18.2975
            7   O6a O    31.3616  -19.4815
            8   O6a O    31.3856  -17.0727
            9   O5x O    26.5552  -20.6849
            10  C1a C    25.6901  -17.7625
            11  C8y C    25.4564  -19.3161
            12  C8x C    24.2440  -18.6161
            13  C8x C    23.0315  -19.3161
            14  C8x C    23.0315  -20.7161
            15  C8x C    24.2440  -21.4161
            16  C8x C    25.4564  -20.7161
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 2
            9     2   9 2
            10    1  10 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17    1  11 1
///
ENTRY       D02754                      Drug
NAME        Acitretin (USP/INN);
            Soriatane (TN)
FORMULA     C21H26O3
EXACT_MASS  326.1882
MOL_WEIGHT  326.4293
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      ATC code: D05BB02
            Product: D02754<US>
EFFICACY    Antipsoriatic, Retinoic acid receptor agonist
  DISEASE   Psoriasis [DS:H01656]
COMMENT     Vitamin A derivative
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
            NR2B (RXR) [HSA:6256 6257 6258] [KO:K08524 K08525 K08526]
DBLINKS     CAS: 55079-83-9
            PubChem: 17396912
            ChEBI: 50173
            LigandBox: D02754
            NIKKAJI: J23.289K
ATOM        24
            1   C8y C    21.1622  -16.4882
            2   C8y C    21.1622  -17.8979
            3   C8y C    19.9639  -15.7834
            4   C2b C    22.4309  -15.7834
            5   C8x C    19.9639  -18.6028
            6   C8y C    18.7657  -16.4882
            7   C1a C    19.9639  -14.3736
            8   C2b C    23.6292  -16.4882
            9   C8y C    18.7657  -17.8979
            10  C2c C    24.8274  -15.7834
            11  C2b C    26.0257  -16.4882
            12  C1a C    24.8274  -14.3736
            13  C2b C    27.2239  -15.7834
            14  C2b C    28.4222  -16.4882
            15  C2c C    29.6204  -15.7834
            16  C2b C    30.8187  -16.4177
            17  C1a C    29.6204  -14.3736
            18  C6a C    32.0169  -15.7834
            19  O6a O    33.2857  -16.4177
            20  O6a O    32.0169  -14.3736
            21  C1a C    17.5392  -15.7933
            22  O2a O    17.5449  -18.6028
            23  C1a C    22.4057  -18.6028
            24  C1a C    16.3183  -17.9079
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     8  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20    6   9 2
            21    6  21 1
            22    9  22 1
            23   23   2 1
            24   24  22 1
///
ENTRY       D02755                      Drug
NAME        Acivicin (USAN/INN)
FORMULA     C5H7ClN2O3
EXACT_MASS  178.0145
MOL_WEIGHT  178.5737
EFFICACY    Antineoplastic, Antimetabolite
TARGET      GGT [HSA:2678 2687 124975 2686] [KO:K18592 K00681]
DBLINKS     CAS: 42228-92-2
            PubChem: 17396913
            ChEBI: 74545
            PDB-CCD: AVN
            LigandBox: D02755
            NIKKAJI: J16.742H
ATOM        11
            1   X   Cl   27.5161  -17.6462
            2   N2x N    26.8217  -15.4934
            3   C2y C    26.4050  -16.8129
            4   O2x O    25.6412  -14.6601
            5   C1x C    24.9467  -16.8129
            6   C1y C    24.5301  -15.4934
            7   C6a C    22.3773  -14.3818
            8   O6a O    21.7522  -15.6317
            9   C1c C    23.7662  -14.3823
            10  O6a O    21.6134  -13.2013
            11  N1a N    24.4089  -13.1286
BOND        11
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     2   3 2
            5     6   5 1
            6     6   4 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10    6   9 1
            11    9  11 1 #Up
///
ENTRY       D02756                      Drug
NAME        Aclarubicin (USAN/INN);
            Aclacinomycin A;
            ACM
FORMULA     C42H53NO15
EXACT_MASS  811.3415
MOL_WEIGHT  811.8679
SOURCE      Streptomyces galilaeus [TAX:33899]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
REMARK      Same as: C18638 G09914
            ATC code: L01DB04
            Chemical structure group: DG00699
            Product (DG00699): D01911<JP>
EFFICACY    Antineoplastic, Topoisomerase inhibitor
TARGET      TOP1 [HSA:7150] [KO:K03163]
            TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 57576-44-0
            PubChem: 17396914
            ChEBI: 74619
            LigandBox: D02756
            NIKKAJI: J14.540H
ATOM        58
            1   C1y C    32.6900  -22.1200
            2   C1x C    32.6900  -23.5200
            3   C1x C    33.8800  -24.1500
            4   C5x C    35.1400  -23.4500
            5   C1y C    35.1400  -22.0500
            6   O2x O    33.8800  -21.4200
            7   C1a C    36.2600  -21.3500
            8   C1y C    28.0000  -19.5300
            9   O2x O    29.1900  -18.8300
            10  C1y C    30.3800  -19.5300
            11  C1y C    30.3800  -20.9300
            12  C1y C    29.1900  -21.6300
            13  C1x C    28.0000  -20.9300
            14  O1a O    29.1900  -23.0300
            15  O2a O    31.5700  -21.6300
            16  C1a C    31.5700  -18.8300
            17  O2a O    21.8400  -15.9600
            18  C1y C    23.1700  -16.9400
            19  C1x C    23.1700  -18.2700
            20  O2x O    24.2900  -16.2400
            21  C1y C    24.2900  -18.9700
            22  C1y C    25.4800  -16.8700
            23  C1y C    25.4800  -18.2700
            24  N1c N    24.2900  -20.3000
            25  C1a C    26.6000  -16.2400
            26  O2a O    26.6000  -18.9000
            27  C1z C    23.0300  -12.0400
            28  O1a O    24.0800  -13.2300
            29  C1b C    24.0800  -11.4100
            30  C8x C    19.5300  -11.3400
            31  C8x C    13.5100  -12.0400
            32  C8x C    14.7700  -11.3400
            33  C8y C    15.9600  -12.0400
            34  C5x C    17.1500  -11.3400
            35  C8y C    18.3400  -12.0400
            36  C8x C    13.5100  -13.6500
            37  C8y C    20.7200  -12.0400
            38  C1y C    21.9100  -11.4100
            39  C8y C    14.7700  -14.2800
            40  C8y C    15.9600  -13.6500
            41  C5x C    17.0800  -14.2800
            42  C8y C    18.3400  -13.6500
            43  C8y C    19.4600  -14.3500
            44  C8y C    20.7200  -13.6500
            45  C1y C    21.8400  -14.3500
            46  C1x C    23.0300  -13.6500
            47  O1a O    14.7700  -15.6800
            48  O5x O    17.0800  -15.6800
            49  O1a O    19.4600  -15.6800
            50  O5x O    17.1500  -10.0100
            51  C7a C    21.9100  -10.0100
            52  O6a O    20.7200   -9.4500
            53  O7a O    22.9600   -9.4500
            54  O5x O    36.3300  -24.0800
            55  C1a C    25.5500  -21.0000
            56  C1a C    23.1700  -21.0000
            57  C1a C    25.3400  -12.1800
            58  C1a C    24.1500  -10.1500
BOND        64
            1    12  14 1 #Up
            2    11  15 1 #Up
            3     5   7 1 #Up
            4    10  16 1 #Up
            5     1  15 1 #Down
            6     1   2 1
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14   11  12 1
            15   18  19 1
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19   21  23 1
            20   21  24 1 #Up
            21   22  25 1 #Up
            22   23  26 1 #Up
            23   22  23 1
            24   18  17 1 #Down
            25   31  36 1
            26   30  37 2
            27   37  38 1
            28   38  27 1
            29   27  28 1 #Down
            30   36  39 2
            31   39  40 1
            32   27  29 1 #Up
            33   40  41 1
            34   41  42 1
            35   42  43 1
            36   43  44 2
            37   44  45 1
            38   45  46 1
            39   31  32 2
            40   39  47 1
            41   41  48 2
            42   32  33 1
            43   43  49 1
            44   33  40 2
            45   35  42 2
            46   37  44 1
            47   34  50 2
            48   27  46 1
            49   33  34 1
            50   38  51 1 #Up
            51   51  52 2
            52   34  35 1
            53   51  53 1
            54   35  30 1
            55   45  17 1 #Down
            56    8  26 1 #Down
            57    4  54 2
            58   12  13 1
            59   24  55 1
            60   13   8 1
            61   24  56 1
            62    6   1 1
            63   29  57 1
            64   53  58 1
///
ENTRY       D02757                      Drug
NAME        Acodazole hydrochloride (USAN)
FORMULA     C20H19N5O. HCl
EXACT_MASS  381.1356
MOL_WEIGHT  381.8587
EFFICACY    Antineoplastic
DBLINKS     CAS: 55435-65-9
            PubChem: 17396915
            LigandBox: D02757
ATOM        27
            1   C8x C    22.4000  -18.9700
            2   C8x C    23.6124  -18.2700
            3   C8y C    23.6124  -16.8700
            4   C8x C    22.4000  -16.1700
            5   C8x C    21.1876  -16.8700
            6   C8y C    21.1876  -18.2700
            7   C8x C    26.0373  -18.2700
            8   C8y C    26.0373  -16.8700
            9   N1b N    24.8249  -16.1700
            10  C8y C    27.2497  -18.9700
            11  N5x N    28.4622  -18.2700
            12  C8y C    28.4622  -16.8700
            13  C8y C    27.2497  -16.1700
            14  O5a O    18.7627  -16.8700
            15  C5a C    18.7627  -18.2700
            16  N1c N    19.9751  -18.9700
            17  C1a C    17.5503  -18.9700
            18  C8x C    29.6746  -16.1700
            19  C8x C    29.6746  -14.7700
            20  C8y C    28.4622  -14.0700
            21  C8y C    27.2497  -14.7700
            22  N5x N    28.1711  -12.7006
            23  C8x C    26.7788  -12.5542
            24  N4x N    26.2093  -13.8332
            25  C1a C    27.2497  -20.3700
            26  C1a C    19.9751  -20.3700
            27  X   Cl   32.1300  -16.4500
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     3   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14  15 2
            16   15  16 1
            17   16   6 1
            18   17  15 1
            19   12  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   13  21 2
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   21  24 1
            28   10  25 1
            29   16  26 1
///
ENTRY       D02758                      Drug
NAME        Acolbifene hydrochloride (USAN)
FORMULA     C29H31NO4. HCl
EXACT_MASS  493.202
MOL_WEIGHT  494.0217
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic
COMMENT     Selective estrogen receptor modulators (SERM)
            Prevention or treatment of breast and uterine proliferation or cancer
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 252555-01-4
            PubChem: 17396916
            LigandBox: D02758
ATOM        35
            1   C8y C    27.5800  -20.3700
            2   C8x C    27.5800  -18.9700
            3   C8x C    28.7700  -18.2700
            4   C8y C    30.0300  -18.9700
            5   C8y C    30.0300  -20.3700
            6   C8x C    28.7700  -21.0700
            7   O1a O    26.3900  -21.0700
            8   C2y C    31.2200  -18.2700
            9   C2y C    32.4100  -18.9700
            10  C1y C    32.4100  -20.3700
            11  O2x O    31.2200  -21.0700
            12  C1a C    31.2200  -16.8700
            13  C8x C    33.6700  -16.8700
            14  C8y C    33.6700  -18.2700
            15  C8x C    34.8600  -16.1700
            16  C8y C    36.0500  -16.8700
            17  C8x C    36.0500  -18.2700
            18  C8x C    34.8600  -18.9700
            19  O1a O    37.3100  -16.1700
            20  C8y C    33.6700  -21.0700
            21  C8x C    33.6700  -22.4700
            22  C8x C    34.8600  -20.3700
            23  C8x C    36.0500  -21.0700
            24  C8y C    36.0500  -22.4700
            25  C8x C    34.8600  -23.1700
            26  C1b C    38.5000  -22.4700
            27  O2a O    37.3100  -23.1700
            28  C1x C    40.9500  -21.0700
            29  N1y N    40.9500  -22.4700
            30  C1b C    39.6900  -23.1700
            31  C1x C    42.1400  -20.3700
            32  C1x C    43.3300  -21.0700
            33  C1x C    43.3300  -22.4700
            34  C1x C    42.1400  -23.1700
            35  X   Cl   46.1300  -19.6000
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13    8  12 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   16  19 1
            22   20  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   21  25 1
            28   26  27 1
            29   24  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   10  20 1 #Down
///
ENTRY       D02759            Mixture   Drug
NAME        Acrisorcin (USAN/INN);
            Akrinol (TN)
FORMULA     C12H18O2. C13H10N2
EXACT_MASS  388.2151
MOL_WEIGHT  388.502
COMPONENT   Aminoacridine, Hexylresorcinol [DR:D04441]
EFFICACY    Antifungal
COMMENT     Acridine derivative
DBLINKS     CAS: 7527-91-5
            PubChem: 17396917
            LigandBox: D02759
            NIKKAJI: J311.331K
ATOM        29
            1   C8x C     6.1600  -12.5300
            2   C8x C     6.1600  -13.9300
            3   C8x C     7.3724  -14.6300
            4   C8y C     8.5849  -13.9300
            5   C8y C     8.5849  -12.5300
            6   C8x C     7.3724  -11.8300
            7   N5x N     9.7973  -14.6300
            8   C8y C    11.0097  -13.9300
            9   C8y C    11.0097  -12.5300
            10  C8y C     9.7973  -11.8300
            11  C8x C    12.2222  -14.6300
            12  C8x C    13.4346  -13.9300
            13  C8x C    13.4346  -12.5300
            14  C8x C    12.2222  -11.8300
            15  N1a N     9.7973  -10.4300
            16  C8x C    18.2844  -13.9300
            17  C8y C    18.2844  -12.5300
            18  C8x C    19.4968  -14.6300
            19  C8y C    20.7092  -13.9300
            20  C8y C    20.7092  -12.5300
            21  C8x C    19.4968  -11.8300
            22  O1a O    17.0719  -11.8300
            23  O1a O    21.9217  -11.8300
            24  C1b C    21.9217  -14.6300
            25  C1b C    23.1341  -13.9300
            26  C1b C    24.3465  -14.6300
            27  C1b C    25.5590  -13.9300
            28  C1b C    26.7714  -14.6300
            29  C1a C    27.9838  -13.9300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   16  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 2
            24   17  22 1
            25   20  23 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   19  24 1
///
ENTRY       D02760                      Drug
NAME        Acrivastine (USAN/INN)
FORMULA     C22H24N2O2
EXACT_MASS  348.1838
MOL_WEIGHT  348.4382
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX18
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 87848-99-5
            PubChem: 17396918
            ChEBI: 83168
            LigandBox: D02760
            NIKKAJI: J22.097C
ATOM        26
            1   C2b C    18.1776  -14.7000
            2   C8y C    19.3900  -16.8000
            3   C8x C    19.3900  -18.2000
            4   C8x C    20.5800  -18.9000
            5   C8x C    21.8400  -18.2000
            6   C8y C    21.8400  -16.8000
            7   N5x N    20.5800  -16.1000
            8   C2b C    23.0300  -16.1000
            9   C2b C    24.2200  -16.8000
            10  C6a C    25.4800  -16.1000
            11  O6a O    26.6700  -16.8000
            12  O6a O    25.4800  -14.7000
            13  C2c C    18.1776  -16.1000
            14  C8y C    16.9651  -16.8000
            15  C8x C    16.9651  -18.2000
            16  C8x C    15.7527  -16.1000
            17  C8x C    14.5403  -16.8000
            18  C8y C    14.5403  -18.2000
            19  C8x C    15.7527  -18.9000
            20  C1a C    13.3278  -18.9000
            21  C1b C    16.9651  -14.0000
            22  N1y N    16.9651  -12.6000
            23  C1x C    18.1070  -11.7879
            24  C1x C    17.6898  -10.4515
            25  C1x C    16.2898  -10.4353
            26  C1x C    15.8419  -11.7618
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    2  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  15 2
            20   18  20 1
            21    1  13 2
            22    1  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 1
///
ENTRY       D02761                      Drug
NAME        Actinoquinol sodium (USAN)
FORMULA     C11H10NO4S. Na
EXACT_MASS  275.0228
MOL_WEIGHT  275.2562
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 7246-07-3
            PubChem: 17396919
            LigandBox: D02761
            NIKKAJI: J8.914A
ATOM        18
            1   C8y C    16.7300  -16.6600
            2   S4a S    16.7300  -18.0600
            3   O1d O    16.7300  -19.4600 #-
            4   O1d O    18.1300  -18.0600
            5   O1d O    15.3300  -18.0600
            6   C8y C    17.9424  -15.9600
            7   C8y C    17.9424  -14.5600
            8   C8y C    16.7300  -13.8600
            9   C8x C    15.5176  -14.5600
            10  C8x C    15.5176  -15.9600
            11  C8x C    19.1549  -16.6600
            12  C8x C    20.3673  -15.9600
            13  C8x C    20.3673  -14.5600
            14  N5x N    19.1549  -13.8600
            15  C1a C    19.1549  -12.4600
            16  C1b C    17.9424  -11.7600
            17  O2a O    16.7300  -12.4600
            18  Z   Na   18.7600  -19.4600 #+
BOND        18
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     1   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    1  10 2
            11    6  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14   7 2
            16   15  16 1
            17   16  17 1
            18    8  17 1
///
ENTRY       D02762                      Drug
NAME        Actisomide (USAN/INN)
FORMULA     C23H35N3O
EXACT_MASS  369.278
MOL_WEIGHT  369.5435
EFFICACY    Antiarrhythmic, Cardiac depressant, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 96914-39-5
            PubChem: 17396920
            LigandBox: D02762
            NIKKAJI: J540.519J
ATOM        27
            1   C1x C    31.8264  -19.2608
            2   C1x C    30.6802  -18.5866
            3   C1y C    29.4665  -19.2608
            4   N1y N    29.4665  -20.6093
            5   C1x C    30.6802  -21.2836
            6   C1x C    31.8264  -20.6093
            7   C1z C    28.3204  -18.5866
            8   C5x C    27.1742  -19.2608
            9   N2x N    27.1742  -20.6093
            10  C2y C    28.3204  -21.2836
            11  C1a C    28.3204  -22.6321
            12  O5x O    26.0279  -18.5866
            13  C8y C    28.3210  -17.2203
            14  C8x C    29.5555  -16.5081
            15  C8x C    29.5560  -15.1081
            16  C8x C    28.3438  -14.4077
            17  C8x C    27.1093  -15.1199
            18  C8x C    27.1088  -16.5199
            19  C1b C    25.9879  -16.9766
            20  C1b C    24.7574  -17.7097
            21  N1c N    23.5529  -17.0360
            22  C1c C    22.3380  -17.7602
            23  C1a C    21.1184  -17.0785
            24  C1a C    22.3578  -19.1797
            25  C1c C    23.5339  -15.6101
            26  C1a C    22.3017  -14.9203
            27  C1a C    24.7266  -14.9001
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12   10  11 1
            13    8  12 2
            14    7  13 1 #Down
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    7  19 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   21  25 1
            28   25  26 1
            29   25  27 1
///
ENTRY       D02763                      Drug
NAME        Actodigin (USAN/INN)
FORMULA     C29H44O9
EXACT_MASS  536.2985
MOL_WEIGHT  536.6543
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
INTERACTION  
DBLINKS     CAS: 36983-69-4
            PubChem: 17396921
            ChEBI: 177433
            LigandBox: D02763
            NIKKAJI: J19.343G
ATOM        38
            1   C2y C    37.0126  -14.7705
            2   C7x C    38.4018  -14.7705
            3   O7x O    38.7490  -13.5202
            4   C1x C    37.7072  -12.6867
            5   C2x C    36.5958  -13.5202
            6   C1z C    35.8317  -18.1046
            7   C1y C    34.6510  -18.7992
            8   C1z C    35.8317  -16.7848
            9   C1x C    38.1934  -18.1040
            10  O1a O    35.8317  -19.7021
            11  C1y C    33.5396  -18.1046
            12  C1x C    34.6510  -20.1189
            13  C1y C    37.0126  -16.1597
            14  C1x C    34.7204  -16.0902
            15  C1a C    35.8312  -15.3262
            16  C1x C    38.1934  -16.8543
            17  C1z C    32.3588  -18.7992
            18  C1x C    33.5396  -16.7848
            19  C1x C    33.4702  -20.8134
            20  C1y C    32.3593  -20.1189
            21  C1a C    32.3588  -17.2710
            22  C1x C    31.1780  -20.8134
            23  C1x C    29.9972  -18.7992
            24  C1y C    29.9972  -20.1189
            25  O2a O    28.8163  -20.8134
            26  C1y C    27.4272  -20.1189
            27  C1y C    26.2463  -20.8134
            28  O2x O    27.4272  -18.7992
            29  C1y C    25.0655  -20.1189
            30  C1y C    26.2463  -18.1046
            31  C1y C    25.0655  -18.7992
            32  O1a O    23.9542  -20.8134
            33  C1b C    26.2463  -16.7153
            34  O1a O    23.8847  -18.0351
            35  C1x C    31.1780  -18.1046
            36  O6a O    39.3840  -15.7528
            37  O1a O    26.2463  -22.2027
            38  O1a O    25.0433  -16.0208
BOND        43
            1     5   1 2
            2     1   2 1
            3     2   3 1
            4     6   7 1
            5     6   8 1
            6     6   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 1
            12    8  15 1 #Up
            13    9  16 1
            14   11  17 1
            15   11  18 1
            16   12  19 1
            17   17  21 1 #Up
            18   20  22 1
            19   22  24 1
            20   24  25 1 #Up
            21   26  25 1 #Up
            22   26  27 1
            23   26  28 1
            24   27  29 1
            25   28  30 1
            26   29  31 1
            27   30  33 1 #Up
            28   31  34 1 #Down
            29   13  16 1
            30   14  18 1
            31   19  20 1
            32   23  24 1
            33   30  31 1
            34    3   4 1
            35   13   1 1
            36    4   5 1
            37   20  17 1
            38   17  35 1
            39   23  35 1
            40    2  36 2
            41   27  37 1 #Down
            42   29  32 1 #Up
            43   33  38 1
///
ENTRY       D02764                      Drug
NAME        Acyclovir sodium (USAN);
            Zovirax (TN)
FORMULA     C8H10N5O3. Na
EXACT_MASS  247.0681
MOL_WEIGHT  247.1865
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
            Transporter substrate
             DG02858  SLC22A1 substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
REMARK      ATC code: D06BB03 J05AB01 S01AD03
            Chemical structure group: DG00406
            Product (DG00406): D00222<JP/US> D02764<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Herpes simplex infection [DS:H00365]
            Varicella-zoster infections [DS:H00366]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
METABOLISM  Transporter: SLC22A1 [HSA:6580], SLC22A6 [HSA:9356], SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 69657-51-8
            PubChem: 17396922
            LigandBox: D02764
ATOM        17
            1   C8y C    20.2300  -29.1200
            2   C8y C    20.2300  -30.5200
            3   N5x N    21.4424  -31.2200
            4   C8y C    22.6549  -30.5200
            5   N4x N    22.6549  -29.1200 #-
            6   C8y C    21.4424  -28.4200
            7   N1a N    23.8860  -31.2310
            8   O5x O    21.4424  -27.0202
            9   N5x N    18.8985  -28.6874
            10  C8x C    18.0756  -29.8200
            11  N4y N    18.8985  -30.9526
            12  C1b C    18.8985  -32.3526
            13  O2a O    17.6927  -33.0488
            14  C1b C    16.4896  -32.3540
            15  C1b C    15.3060  -33.0372
            16  O1a O    14.1129  -32.3481
            17  Z   Na   24.4300  -29.1200 #+
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     6   8 2
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
///
ENTRY       D02765                      Drug
NAME        Adaprolol maleate (USAN)
FORMULA     C26H39NO4. C4H4O4
EXACT_MASS  545.2989
MOL_WEIGHT  545.6643
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
EFFICACY    Antiglaucoma, Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 121009-31-2
            PubChem: 17396923
            LigandBox: D02765
ATOM        39
            1   C2b C    23.0823  -24.7026
            2   C2b C    21.2632  -24.7026
            3   C6a C    20.6335  -25.8920
            4   C6a C    23.7820  -25.8920
            5   O6a O    21.2632  -27.0815
            6   O6a O    23.0823  -27.0815
            7   O6a O    25.1813  -25.8920
            8   O6a O    19.3041  -25.8920
            9   C1b C    15.9600  -17.8500
            10  O2a O    14.7700  -18.4800
            11  C1b C    18.3400  -17.8500
            12  C1c C    17.1500  -18.4800
            13  C1a C    20.7200  -16.4500
            14  C1c C    20.7200  -17.8500
            15  N1b N    19.5300  -18.4800
            16  C1a C    21.8400  -18.4800
            17  O1a O    17.1500  -19.8800
            18  C8y C    14.7700  -19.8800
            19  C8x C    13.5800  -20.5800
            20  C8x C    13.5800  -21.9800
            21  C8y C    14.7700  -22.6800
            22  C8x C    15.9600  -21.9800
            23  C8x C    15.9600  -20.5800
            24  C1b C    14.7700  -24.0800
            25  C7a C    13.5800  -24.7800
            26  O7a O    12.3900  -24.0800
            27  O6a O    13.5800  -26.1800
            28  C1b C    11.2000  -24.7800
            29  C1b C    10.0100  -24.0800
            30  C1z C     8.8200  -24.7800
            31  C1x C     8.1200  -26.1800
            32  C1y C     8.1200  -27.4400
            33  C1y C     7.6300  -26.7400
            34  C1y C     9.9400  -26.7400
            35  C1x C     6.5100  -27.8600
            36  C1x C     9.2400  -28.4900
            37  C1x C     7.6300  -25.4100
            38  C1x C     8.8200  -27.3700
            39  C1x C     9.9400  -25.4100
BOND        41
            1     1   2 2
            2     2   3 1
            3     1   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 2
            7     3   8 1
            8     9  10 1
            9    11  12 1
            10    9  12 1
            11   13  14 1
            12   14  15 1
            13   11  15 1
            14   14  16 1
            15   12  17 1
            16   10  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   37  33 1
            33   33  38 1
            34   38  34 1
            35   34  39 1
            36   32  35 1
            37   32  36 1
            38   33  35 1
            39   34  36 1
            40   39  30 1
            41   30  37 1
///
ENTRY       D02766                      Drug
NAME        Valpromide (INN);
            Depamide (TN)
FORMULA     C8H17NO
EXACT_MASS  143.131
MOL_WEIGHT  143.2267
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
REMARK      ATC code: N03AG02
EFFICACY    Antiepileptic
COMMENT     Fatty acid derivative
INTERACTION  
DBLINKS     CAS: 2430-27-5
            PubChem: 17396924
            ChEBI: 74562
            PDB-CCD: VPR
            LigandBox: D02766
            NIKKAJI: J7.891C
ATOM        10
            1   C1c C    20.0786  -15.7473
            2   C1b C    20.0786  -14.3683
            3   C1b C    18.8691  -16.4660
            4   C5a C    21.2824  -16.4660
            5   C1b C    18.8633  -13.6612
            6   C1b C    17.6595  -15.7473
            7   N1a N    21.2824  -17.8625
            8   O5a O    22.4918  -15.7473
            9   C1a C    16.4560  -16.4660
            10  C1a C    17.6287  -14.3690
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     5  10 1
///
ENTRY       D02767                      Drug
NAME        Adatanserin hydrochloride (USAN)
FORMULA     C21H31N5O. HCl
EXACT_MASS  405.2295
MOL_WEIGHT  405.9647
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antianxiety, Antidepressant, Serotonin 5-HT1A receptor agonist, Serotonin 5-HT2 receptor antagonist
TARGET      HTR1A [HSA:3350] [KO:K04153]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
DBLINKS     CAS: 144966-96-1
            PubChem: 17396925
            LigandBox: D02767
ATOM        28
            1   C1z C    18.5331  -14.6639
            2   C1x C    17.8402  -16.0497
            3   C1y C    17.8402  -17.2969
            4   C1y C    17.3551  -16.6040
            5   C1y C    19.6417  -16.6040
            6   C1x C    16.2465  -17.7126
            7   C1x C    18.9488  -18.3363
            8   C1x C    17.3551  -15.2875
            9   C1x C    18.5331  -17.2276
            10  C1x C    19.6417  -15.2875
            11  C1b C    20.8203  -13.2088
            12  N1b N    19.7117  -12.5852
            13  C5a C    18.5338  -13.2781
            14  N1y N    23.1762  -13.2088
            15  C1b C    21.9983  -12.5159
            16  O5a O    17.3280  -12.5950
            17  C1x C    23.1762  -14.5946
            18  C1x C    24.3763  -15.2875
            19  N1y N    25.5765  -14.5946
            20  C1x C    25.5765  -13.2088
            21  C1x C    24.3763  -12.5159
            22  N5x N    26.7766  -16.6733
            23  C8y C    26.7766  -15.2875
            24  C8x C    27.9767  -17.3662
            25  C8x C    29.1769  -16.6733
            26  C8x C    29.1769  -15.2875
            27  N5x N    27.9767  -14.5946
            28  X   Cl   32.8075  -15.0103
BOND        31
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13   11  12 1
            14   12  13 1
            15    1  13 1
            16   14  15 1
            17   11  15 1
            18   13  16 2
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   14  21 1
            25   22  23 1
            26   19  23 1
            27   22  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   23  27 2
///
ENTRY       D02768                      Drug
NAME        Adefovir (USAN/INN)
FORMULA     C8H12N5O4P
EXACT_MASS  273.0627
MOL_WEIGHT  273.1857
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
REMARK      Same as: C11277
            Chemical structure group: DG01224
            Product (DG01224): D01655<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 106941-25-7
            PubChem: 17396926
            ChEBI: 2469
            PDB-CCD: 5HG
            LigandBox: D02768
            NIKKAJI: J291.907I
ATOM        18
            1   C8y C    30.5268  -18.7216
            2   C8y C    30.5268  -17.2550
            3   N4y N    29.1998  -19.1407
            4   N5x N    31.7839  -19.3502
            5   N5x N    29.1998  -16.8359
            6   C8y C    31.7839  -16.6263
            7   C8x C    28.3617  -18.0232
            8   C8x C    32.9713  -18.7216
            9   N5x N    32.9713  -17.2550
            10  N1a N    31.7839  -15.2295
            11  C1b C    29.1998  -20.5407
            12  C1b C    27.9935  -21.2370
            13  O2a O    26.7745  -20.5331
            14  C1b C    25.5469  -21.2424
            15  P1b P    24.3227  -20.5365
            16  O1c O    23.1102  -19.8365
            17  O1c O    23.6264  -21.7427
            18  O1c O    25.0255  -19.3188
BOND        19
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2
///
ENTRY       D02769                      Drug
NAME        Adenosine phosphate (USAN/INN);
            Adenyl (TN)
FORMULA     C10H14N5O7P
EXACT_MASS  347.0631
MOL_WEIGHT  347.2212
REMARK      Same as: C00020
            ATC code: C01EB10
            Chemical structure group: DG00243
            Product (DG00243): D00045<JP/US> D02300<JP>
EFFICACY    Supplement (nutrient)
TARGET      ADORA [HSA:134 135 136 140] [KO:K04265 K04266 K04267 K04268]
INTERACTION  
DBLINKS     CAS: 61-19-8
            PubChem: 17396927
            ChEBI: 16027
            PDB-CCD: A AMP AP7
            LigandBox: D02769
            NIKKAJI: J4.814C
ATOM        23
            1   N4y N    27.1600  -15.6800
            2   C8y C    28.2100  -16.4500
            3   C1y C    25.8300  -16.1000
            4   C8x C    27.5800  -14.2800
            5   C8y C    29.4000  -15.5400
            6   N5x N    28.3500  -17.8500
            7   O2x O    24.7100  -15.2600
            8   C1y C    25.4100  -17.3600
            9   N5x N    29.0500  -14.2800
            10  C8y C    30.6600  -16.1000
            11  C8x C    29.6800  -18.4100
            12  C1y C    23.5900  -16.0300
            13  C1y C    24.0100  -17.3600
            14  O1a O    26.1800  -18.4800
            15  N5x N    30.8700  -17.5700
            16  N1a N    31.7800  -15.2600
            17  C1b C    22.2600  -15.6100
            18  O1a O    23.5900  -18.6900
            19  O2b O    21.2100  -16.5900
            20  P1b P    19.8100  -16.5900
            21  O1c O    18.4100  -16.5900
            22  O1c O    19.8100  -17.9900
            23  O1c O    19.8100  -15.1200
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       D02770                      Drug
NAME        Adinazolam (USAN/INN)
FORMULA     C19H18ClN5
EXACT_MASS  351.1251
MOL_WEIGHT  351.8327
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA07
            Chemical structure group: DG00911
EFFICACY    Antidepressant, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 37115-32-5
            PubChem: 17396928
            ChEBI: 251412
            LigandBox: D02770
            NIKKAJI: J19.718A
ATOM        25
            1   C2y C    11.1259  -11.1671
            2   C8y C    10.3000  -10.0417
            3   C8y C    10.6577   -8.6876
            4   N4y N    11.9306   -8.1287
            5   N2x N    12.5341  -11.2150
            6   C8y C    13.1767   -8.7724
            7   C1x C    13.4417  -10.1485
            8   C8x C     9.6642   -7.7011
            9   C8x C     8.3132   -8.0683
            10  C8y C     7.9555   -9.4224
            11  C8x C     8.9490  -10.4088
            12  C8y C    10.4592  -12.4288
            13  C8x C     9.0302  -12.4818
            14  C8x C     8.3755  -13.7193
            15  C8x C     9.1200  -14.9050
            16  C8x C    10.5490  -14.9220
            17  C8x C    11.2036  -13.6145
            18  N5x N    14.1740   -7.7862
            19  N5x N    13.5442   -6.5330
            20  C8y C    12.1577   -6.7446
            21  C1b C    11.1723   -5.7481
            22  N1c N     9.7723   -5.7481
            23  C1a C     9.0760   -4.5418
            24  C1a C     9.0830   -6.9425
            25  X   Cl    6.6208   -9.7855
BOND        28
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   10  25 1
///
ENTRY       D02771                      Drug
NAME        Adinazolam mesylate (USAN)
FORMULA     C19H18ClN5. CH4SO3
EXACT_MASS  447.1132
MOL_WEIGHT  447.9384
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA07
            Chemical structure group: DG00911
EFFICACY    Antidepressant
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 57938-82-6
            PubChem: 17396929
            LigandBox: D02771
            NIKKAJI: J367.749D
ATOM        30
            1   C1a C    27.3163  -19.5660
            2   S4a S    28.7210  -19.5660
            3   O1d O    30.1257  -19.5660
            4   O1d O    28.7210  -18.1613
            5   O1d O    28.7210  -20.9708
            6   C2y C    23.7277  -17.7708
            7   C8y C    22.8767  -16.6694
            8   C8y C    23.1999  -15.3109
            9   N4y N    24.4549  -14.7225
            10  N2x N    25.1325  -17.7839
            11  C8y C    25.7128  -15.3334
            12  C1x C    26.0108  -16.6985
            13  C8x C    22.1853  -14.3521
            14  C8x C    20.8477  -14.7514
            15  C8y C    20.5246  -16.1100
            16  C8x C    21.5392  -17.0687
            17  C8y C    23.0942  -19.0449
            18  C8x C    21.6712  -19.0629
            19  C8x C    21.0491  -20.3825
            20  C8x C    21.8204  -21.5460
            21  C8x C    23.2452  -21.5277
            22  C8x C    23.8655  -20.2084
            23  N5x N    26.6825  -14.3258
            24  N5x N    26.0239  -13.0922
            25  C8y C    24.6471  -13.3373
            26  C1b C    23.6403  -12.3683
            27  N1c N    22.2449  -12.4028
            28  C1a C    21.5211  -11.2176
            29  C1a C    21.5873  -13.6103
            30  X   Cl   19.2032  -16.5048
BOND        32
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     8   9 1
            6     6  10 2
            7     9  11 1
            8     7   8 1
            9    10  12 1
            10    6   7 1
            11   11  12 1
            12    8  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    7  16 2
            17    6  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   11  23 2
            25   23  24 1
            26   24  25 2
            27    9  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   15  30 1
///
ENTRY       D02772                      Drug
NAME        Adiphenine hydrochloride (USAN)
FORMULA     C20H25NO2. HCl
EXACT_MASS  347.1652
MOL_WEIGHT  347.8789
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 50-42-0
            PubChem: 17396930
            LigandBox: D02772
            NIKKAJI: J231.457F
ATOM        24
            1   X   Cl   26.3106  -10.3748
            2   C1a C    12.2249   -9.4500
            3   C1b C    13.4373   -8.7500
            4   N1c N    14.6497   -9.4500
            5   C1b C    15.8622   -8.7500
            6   C1b C    17.0746   -9.4500
            7   O7a O    18.2870   -8.7500
            8   C7a C    19.4995   -9.4500
            9   C1c C    20.7119   -8.7500
            10  C8y C    21.9244   -9.4500
            11  C8y C    20.7119   -7.3500
            12  C8x C    21.9304   -6.6465
            13  C8x C    21.9304   -5.2465
            14  C8x C    20.7179   -4.5465
            15  C8x C    19.4995   -5.2500
            16  C8x C    19.4995   -6.6500
            17  C8x C    21.9244  -10.8499
            18  C8x C    23.1368  -11.5499
            19  C8x C    24.3492  -10.8499
            20  C8x C    24.3492   -9.4500
            21  C8x C    23.1368   -8.7500
            22  O6a O    19.4995  -10.8497
            23  C1b C    14.6497  -10.8499
            24  C1a C    13.4225  -11.5585
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     9  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   10  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   10  21 1
            22    8  22 2
            23    4  23 1
            24   23  24 1
///
ENTRY       D02773                      Drug
NAME        Adozelesin (USAN/INN)
FORMULA     C30H22N4O4
EXACT_MASS  502.1641
MOL_WEIGHT  502.5201
EFFICACY    Antineoplastic
COMMENT     Duocarmycin synthesized analog
TARGET      DNA
DBLINKS     CAS: 110314-48-2
            PubChem: 17396931
            LigandBox: D02773
            NIKKAJI: J459.788E
ATOM        38
            1   C1x C    13.4400  -17.1500
            2   N1y N    13.4400  -18.5500
            3   C5a C    14.7000  -19.1800
            4   C8y C    15.8900  -18.4800
            5   O5a O    14.7000  -20.5800
            6   C8x C    16.3100  -17.1500
            7   N4x N    17.0100  -19.3200
            8   C8y C    17.7100  -17.1500
            9   C8y C    18.1300  -18.4800
            10  C8x C    18.6200  -16.1000
            11  C8x C    19.5300  -18.7600
            12  C8y C    20.0200  -16.3800
            13  C8x C    20.4400  -17.7100
            14  N1b N    20.8600  -15.3300
            15  C8y C    22.7500  -16.8700
            16  C5a C    22.2600  -15.6100
            17  C8x C    24.0800  -17.1500
            18  O5a O    23.1700  -14.5600
            19  O2x O    22.0500  -18.1300
            20  C8y C    23.0300  -19.1800
            21  C8y C    24.2900  -18.5500
            22  C1y C    12.1100  -16.7300
            23  C1z C    11.3400  -17.8500
            24  C2y C    12.1800  -18.9700
            25  C8y C     9.9400  -18.0600
            26  C8y C     9.3100  -19.3900
            27  C5x C    10.2200  -20.4400
            28  C2x C    11.6200  -20.3000
            29  O5x O     9.4500  -21.7000
            30  C1x C    10.8500  -16.6600
            31  C8y C     8.7500  -17.1500
            32  C8x C     7.5600  -17.8500
            33  N4x N     7.8400  -19.2500
            34  C1a C     8.7500  -15.7500
            35  C8x C    22.9461  -20.5775
            36  C8x C    24.1144  -21.3489
            37  C8x C    25.3744  -20.7189
            38  C8x C    25.4583  -19.3214
BOND        45
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     4   6 2
            5     4   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 2
            9     9  11 2
            10   10  12 1
            11   11  13 1
            12   12  14 1
            13    1   2 1
            14    8   9 1
            15   12  13 2
            16   15  16 1
            17   16  14 1
            18   15  17 2
            19   16  18 2
            20   15  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24    1  22 1
            25   22  23 1
            26   23  24 1
            27    2  24 1
            28   23  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   24  28 2
            33   27  29 2
            34   30  23 1
            35   30  22 1
            36   25  31 1
            37   31  32 2
            38   32  33 1
            39   26  33 1
            40   31  34 1
            41   20  35 1
            42   35  36 2
            43   36  37 1
            44   37  38 2
            45   21  38 1
///
ENTRY       D02774                      Drug
NAME        Adrenalone (USAN/INN)
FORMULA     C9H11NO3
EXACT_MASS  181.0739
MOL_WEIGHT  181.1885
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: A01AD06 B02BC05
            Chemical structure group: DG00016
EFFICACY    Hemostatic, Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 99-45-6
            PubChem: 17396932
            LigandBox: D02774
            NIKKAJI: J4.970K
ATOM        13
            1   C8y C     8.8900  -26.3900
            2   C8y C     8.8900  -27.7900
            3   C8x C    10.1024  -28.4900
            4   C8x C    11.3149  -27.7900
            5   C8y C    11.3149  -26.3900
            6   C8x C    10.1024  -25.6900
            7   O1a O     7.6776  -25.6900
            8   O1a O     7.6776  -28.4900
            9   C1b C    13.7397  -26.3900
            10  C5a C    12.5273  -25.6900
            11  O5a O    12.5273  -24.2900
            12  C1a C    16.1646  -26.3900
            13  N1b N    14.9522  -25.6900
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     9  10 1
            10    5  10 1
            11   10  11 2
            12   12  13 1
            13    9  13 1
///
ENTRY       D02775                      Drug
NAME        Adrogolide hydrochloride (USAN)
FORMULA     C22H25NO4S. HCl
EXACT_MASS  435.1271
MOL_WEIGHT  435.9641
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01467  Dopamine D1-receptor agonist
EFFICACY    Antiparkinsonian, Dopamine D1 receptor agonist
COMMENT     Ergot alkaloid
            Treatment of the symptoms of Parkinson's disease
TARGET      DRD1 [HSA:1812] [KO:K04144]
INTERACTION  
DBLINKS     CAS: 166591-11-3
            PubChem: 17396933
            LigandBox: D02775
            NIKKAJI: J693.926K
ATOM        29
            1   O7a O    14.8277  -19.2997
            2   C7a C    13.5696  -19.9986
            3   C1a C    13.5696  -21.3965
            4   C1x C    12.3814  -15.1061
            5   C1x C    12.3814  -13.7082
            6   C1y C    13.5696  -13.0093
            7   C1y C    14.8277  -13.7082
            8   C8y C    14.8277  -15.1061
            9   C8y C    13.5696  -15.8050
            10  N1x N    13.5696  -11.6114
            11  C1x C    14.8277  -10.9125
            12  C8y C    16.0159  -11.6114
            13  C8y C    16.0159  -13.0093
            14  C8x C    16.0159  -15.8050
            15  C8y C    16.0159  -17.2029
            16  C8y C    14.8277  -17.9018
            17  C8x C    13.5696  -17.2029
            18  O6a O    18.4622  -15.8050
            19  C7a C    18.4622  -17.2029
            20  O7a O    17.2041  -17.9018
            21  S2x S    17.3439  -11.1920
            22  C8y C    18.1826  -12.3103
            23  C8x C    17.3439  -13.4286
            24  C1a C    19.6503  -17.9018
            25  O6a O    12.3814  -19.2997
            26  C1b C    19.3708  -11.6114
            27  C1b C    20.6289  -12.3103
            28  C1a C    21.8171  -11.6114
            29  X   Cl   24.8225  -16.9932
BOND        31
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     4   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13    7  13 1
            14    8  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17   9 2
            19   18  19 2
            20   19  20 1
            21   15  20 1
            22   12  21 1
            23   21  22 1
            24   22  23 2
            25   13  23 1
            26   19  24 1
            27    1  16 1
            28   25   2 2
            29   22  26 1
            30   26  27 1
            31   27  28 1
///
ENTRY       D02777                      Drug
NAME        Abamectin (USAN/INN);
            Endecto (TN)
EFFICACY    Antiparasitic
COMMENT     Avermectin derivative
            Mixture consisting of 80 percent or more of Abamectin component B1a (CAS 65195-55-3) and 20 percent or less of Abamectin component B1b (CAS 65195-56-4).
DBLINKS     CAS: 71751-41-2 65195-55-3
            PubChem: 17396935
            NIKKAJI: J33.374C J402.710H
///
ENTRY       D02778                      Drug
NAME        Abciximab (USAN/INN);
            Abciximab (genetical recombination) (JAN);
            Reopro (TN)
FORMULA     C2109H3243N553O674S15
EXACT_MASS  47580.23
MOL_WEIGHT  47609.5914
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01811  Fibrinogen receptor antagonist
REMARK      ATC code: B01AC13
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Monoclonal antibody
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
INTERACTION  
DBLINKS     CAS: 143653-53-6
            PubChem: 17396936
            NIKKAJI: J2.137.234J
///
ENTRY       D02779            Crude     Drug
NAME        Acacia (JP18/NF);
            Powdered acacia (JP18);
            Acacia (TN)
COMPONENT   Arabic acid
SOURCE      Acacia senegal [TAX:138043]
REMARK      Therapeutic category: 7119 7150 7190
            Product: D02779<JP>
EFFICACY    Pharmaceutic aid (emulsifying, suspending, vehicle, viscosity-increasing)
COMMENT     Fabaceae (pea family) Acacia milk
            Major component: Arabic acid
DBLINKS     CAS: 9000-01-5
            PubChem: 17396937
            NIKKAJI: J2.523.247J J203.711D
///
ENTRY       D02780                      Drug
NAME        Acamprosate calcium (JAN/USAN);
            Campral (TN);
            Regtect (TN)
FORMULA     (C5H10NO4S)2. Ca
EXACT_MASS  400.0287
MOL_WEIGHT  400.4824
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Therapeutic category: 1190
            ATC code: N07BB03
            Chemical structure group: DG00996
            Product (DG00996): D02780<JP/US>
EFFICACY    Antialcohol dependence, NMDA receptor antagonist
  DISEASE   Alcohol dependence [DS:H01611]
COMMENT     Treatment of alcohol dependency
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 77337-73-6
            PubChem: 17396938
            ChEBI: 51042
            LigandBox: D02780
            NIKKAJI: J309.378F
ATOM        23
            1   C1a C    21.6233  -20.9826
            2   C5a C    22.8217  -21.6744
            3   N1b N    24.0200  -20.9826
            4   C1b C    25.2183  -21.6744
            5   C1b C    26.4166  -20.9826
            6   C1b C    27.6150  -21.6744
            7   S4a S    28.8134  -20.9826
            8   O5a O    22.8217  -23.0582
            9   O1d O    30.0258  -21.6827 #-
            10  O1d O    30.0258  -20.2826
            11  O1d O    27.6009  -20.2826
            12  Z   Ca   34.4228  -22.0203 #2+
            13  C1a C    21.6233  -20.9826
            14  C5a C    22.8217  -21.6744
            15  N1b N    24.0200  -20.9826
            16  C1b C    25.2183  -21.6744
            17  C1b C    26.4166  -20.9826
            18  C1b C    27.6150  -21.6744
            19  S4a S    28.8134  -20.9826
            20  O1d O    30.0258  -21.6827 #-
            21  O1d O    30.0258  -20.2826
            22  O1d O    27.6009  -20.2826
            23  O5a O    22.8217  -23.0582
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   14  23 2
            18   19  20 1
            19   19  21 2
            20   19  22 2
BRACKET     1    19.7400  -24.0100   19.7400  -18.6200
            1    31.0800  -18.6200   31.0800  -24.0100
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  11   8
  REPEAT    1   13  14  15  16  17  18  19  20  21  22  23
///
ENTRY       D02781                      Drug
NAME        Acemannan (USAN/INN);
            Carrisyn (TN)
EFFICACY    Antiviral, Immunomodulator
DBLINKS     CAS: 110042-95-0
            PubChem: 17396939
///
ENTRY       D02782                      Drug
NAME        Actaplanin (USAN/INN)
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
EFFICACY    Antibiotic
COMMENT     Glycopeptide
            Growth stimulant (veterinary)
INTERACTION  
DBLINKS     CAS: 37305-75-2
            PubChem: 17396940
///
ENTRY       D02783                      Drug
NAME        Afovirsen sodium (USAN)
FORMULA     C192H250N57O107P19S19. 19Na
EXACT_MASS  6698.3638
MOL_WEIGHT  6702.8992
EFFICACY    Antiviral, Translation inhibitor
COMMENT     Antisense oligonucleotide
            anti-HPV
TARGET      HPV E2 [KO:K21811] (mRNA)
DBLINKS     CAS: 138330-98-0
            PubChem: 17396941
///
ENTRY       D02784                      Drug
NAME        Agalsidase alfa (USAN/INN);
            Agalsidase alfa (genetical recombination) (JAN)
SEQUENCE    LDNGLARTPT MGWLHWERFM CNLDCQEEPD SCISEKLFME MAELMVSEGW KDAGYEYLCI
            DDCWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL GIYADVGNKT CAGFPGSFGY
            YDIDAQTFAD WGVDLLKFDG CYCDSLENLA DGYKHMSLAL NRTGRSIVYS CEWPLYMWPF
            QKPNYTEIRQ YCNHWRNFAD IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG
            NFGLSWNQQV TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL
            RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVACNPA CFITQLLPVK
            RKLGFYEWTS RLRSHINPTG TVLLQLENTM QMSLKDLL
            (Glycosylation site: 108; 161; 184)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB03
            Product: D02784<JP>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (alpha-galactosidase)
  DISEASE   Fabry disease [DS:H00125]
COMMENT     Enzyme replacement therapy product
TARGET      GLA* [HSA_VAR:2717v1] [HSA:2717] [KO:K01189]
  NETWORK   N10015  Replacement of deficient GLA
INTERACTION  
DBLINKS     CAS: 104138-64-9
            PubChem: 17396942
///
ENTRY       D02785                      Drug
NAME        Aklomide (USAN/INN)
FORMULA     C7H5ClN2O3
EXACT_MASS  199.9989
MOL_WEIGHT  200.5792
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 3011-89-0
            PubChem: 17396943
            LigandBox: D02785
            NIKKAJI: J7.662G
ATOM        13
            1   C8x C    25.0828  -20.5963
            2   C8x C    25.0828  -21.9976
            3   C8y C    26.2740  -22.6983
            4   C8x C    27.5352  -21.9976
            5   C8y C    27.5352  -20.5963
            6   C8y C    26.2740  -19.9657
            7   C5a C    26.2740  -18.5643
            8   N1a N    27.5352  -17.8636
            9   O5a O    25.0828  -17.7936
            10  X   Cl   28.7264  -19.9657
            11  N2b N    26.2740  -24.0997 #+
            12  O3a O    27.4876  -24.8003 #-
            13  O3a O    25.0604  -24.8003
BOND        13
            1     5   6 2
            2     6   1 1
            3     6   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     5  10 1
            10    4   5 1
            11    3  11 1
            12   11  12 1
            13   11  13 2
///
ENTRY       D02786                      Drug
NAME        Alamecin (USAN)
EFFICACY    Antibacterial
DBLINKS     CAS: 11096-79-0
            PubChem: 17396944
///
ENTRY       D02787                      Drug
NAME        Alaproclate (USAN/INN)
FORMULA     C13H18ClNO2
EXACT_MASS  255.1026
MOL_WEIGHT  255.7405
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
REMARK      ATC code: N06AB07
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 60719-82-6
            PubChem: 17396945
            LigandBox: D02787
            NIKKAJI: J244.986B
ATOM        17
            1   C1c C    22.8902  -16.8700
            2   N1a N    22.8902  -18.2701
            3   C1a C    24.1026  -16.1700
            4   C7a C    21.6778  -16.1700
            5   O7a O    20.4652  -16.8700
            6   C1d C    19.2528  -16.1700
            7   C1b C    18.0404  -16.8700
            8   C8y C    16.8279  -16.1700
            9   C8x C    15.6155  -16.8700
            10  O6a O    21.6778  -14.7700
            11  C1a C    20.4652  -15.4700
            12  C1a C    18.0404  -15.4700
            13  C8x C    16.8279  -14.7700
            14  C8x C    15.6155  -14.0700
            15  C8y C    14.4031  -14.7700
            16  C8x C    14.4031  -16.1700
            17  X   Cl   13.1906  -14.0700
BOND        17
            1     1   3 1
            2     1   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     1   2 1
            9     4  10 2
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16    9  16 1
            17   15  17 1
///
ENTRY       D02788                      Drug
NAME        Albumin aggregated (USAN)
REMARK      ATC code: B05AA01
            Chemical structure group: DG00179
            Product (DG00179): D02792<US> D05424<JP>
EFFICACY    Diagnostic aid (lung imaging)
COMMENT     when combined with technetium Tc 99m
DBLINKS     PubChem: 17396946
///
ENTRY       D02789                      Drug
NAME        Iodinated I 131 albumin aggregated (USP);
            Albumin aggregated iodinated I 131
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17396947
///
ENTRY       D02790                      Drug
NAME        Albumin aggregated iodinated I 131 serum (USAN);
            Albumotopr-LX (TN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17396948
///
ENTRY       D02791                      Drug
NAME        Albumin chromated Cr 51 serum (USAN);
            Chromalbin (TN)
REMARK      ATC code: V09GX03
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17396949
///
ENTRY       D02792                      Drug
NAME        Albumin human (USP);
            Albuminex (TN)
REMARK      ATC code: B05AA01
            Chemical structure group: DG00179
            Product (DG00179): D02792<US> D05424<JP>
EFFICACY    Blood volume supporter
COMMENT     See Albumin [HSA:213]
DBLINKS     PubChem: 17396950
///
ENTRY       D02793                      Drug
NAME        Iodinated I 125 Albumin (USP);
            Albumin iodinated I 125
EFFICACY    Diagnostic aid (blood volume determination), Radioactive agent
DBLINKS     PubChem: 17396951
///
ENTRY       D02794                      Drug
NAME        Albumin iodinated I 125 serum (USAN);
            Iodinated (125I) human serum albumin (INN);
            Jeanatope (TN)
REMARK      ATC code: V09GB02
            Product: D02794<US>
EFFICACY    Diagnostic aid (blood volume determination), Radioactive agent
DBLINKS     CAS: 9048-46-8
            PubChem: 17396952
///
ENTRY       D02795                      Drug
NAME        Iodinated I 131 albumin (USP);
            Albumin iodinated I 131
EFFICACY    Diagnostic aid (blood volume determination, intrathecal imaging), Radioactive agent
DBLINKS     PubChem: 17396953
///
ENTRY       D02796                      Drug
NAME        Albumin iodinated I 131 serum (USAN);
            Megatope (TN);
            Volumex (TN)
REMARK      ATC code: V09XA03
            Chemical structure group: DG01195
            Product (DG01195): D02796<US>
EFFICACY    Diagnostic aid (blood volume determination, intrathecal imaging), Radioactive agent
DBLINKS     CAS: 9048-46-8
            PubChem: 17396954
///
ENTRY       D02797                      Drug
NAME        Albutoin (USAN/INN);
            Euprax (TN)
FORMULA     C10H16N2OS
EXACT_MASS  212.0983
MOL_WEIGHT  212.3118
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
EFFICACY    Anticonvulsant
INTERACTION  
DBLINKS     CAS: 830-89-7
            PubChem: 17396955
            LigandBox: D02797
            NIKKAJI: J7.130G
ATOM        14
            1   C1y C    28.4664  -19.1500
            2   C5x C    27.0737  -19.1815
            3   N1x N    28.8573  -17.8074
            4   C1b C    29.4795  -20.1731
            5   N1y N    26.5807  -17.8729
            6   C2y C    27.6990  -17.0333
            7   S0  S    27.7206  -15.6379
            8   O5x O    26.1868  -20.2628
            9   C1b C    25.3867  -17.1493
            10  C2b C    24.1743  -17.8493
            11  C2a C    22.9619  -17.1493
            12  C1c C    30.8795  -20.1731
            13  C1a C    31.5714  -21.3716
            14  C1a C    31.5828  -18.9551
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    9  10 1
            11   10  11 2
            12    4  12 1
            13   12  13 1
            14   12  14 1
///
ENTRY       D02798                      Drug
NAME        Alcohol diluted (NF)
REMARK      Same as: C00469
            ATC code: D08AX08 V03AB16 V03AZ01
            Chemical structure group: DG00430
            Product (DG00430): D00068<JP> D04855<JP> D06542<JP>
EFFICACY    Pharmaceutic aid (solvent)
INTERACTION  
DBLINKS     CAS: 64-17-5
            PubChem: 17396956
            NIKKAJI: J1.930E
///
ENTRY       D02799                      Drug
NAME        Alcohol, rubbing (USP);
            Alcolo (TN)
EFFICACY    Disinfectant, Rubefacient
DBLINKS     CAS: 8003-15-4
            PubChem: 17396957
///
ENTRY       D02800                      Drug
NAME        Alefacept (USAN/INN);
            Amevive (TN)
FORMULA     C3264H5002N840O988S20
EXACT_MASS  72414.14
MOL_WEIGHT  72458.9759
SEQUENCE    FSQQIYGVVY GNVTFHVPSN VPLKEVLWKK QKDKVAELEN SEFRAFSSFK NRVYLDTVSG
            SLTIYNLTSS DEDEYEMESP NITDTMKFFL YVDKTHTCPP CPAPELLGGP SVFLFPPKPK
            DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS TYRVVSVLTV
            LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL TKNQVSLTCL
            VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ QGNVFSCSVM
            HEALHNHYTQ KSLSLSPGK
            (Disulfide bridge: 98-98', 101-101', 133-193, 239-297, 133'-193', 239'-297')
  TYPE      Peptide
REMARK      ATC code: L04AA15
EFFICACY    Antipsoriatic, Immunosuppressant
COMMENT     Alefacept is a fusion protein combining the first extracellular domain of LFA3 [HSA:965] [KO:K06492] with constant regions, CH2 and CH3.
            LFA-3Ig
            Treatment of plaque psoriasis
TARGET      CD58 (LFA3) [HSA:965] [KO:K06492]
INTERACTION  
DBLINKS     CAS: 222535-22-0
            PubChem: 17396958
///
ENTRY       D02801                      Drug
NAME        Alemcinal (USAN/INN)
FORMULA     C38H67NO10
EXACT_MASS  697.4765
MOL_WEIGHT  697.9393
EFFICACY    Prokinetic, Motilin receptor agonist
COMMENT     Erythromycin derivative
TARGET      MLNR [HSA:2862] [KO:K05266]
DBLINKS     CAS: 150785-53-8
            PubChem: 17396959
            LigandBox: D02801
ATOM        49
            1   C1y C    31.3223  -30.8121
            2   C1y C    31.3223  -32.2163
            3   C2y C    33.7799  -32.2163
            4   C1y C    33.7799  -30.8121
            5   C1y C    32.5160  -30.1099
            6   C1a C    31.8835  -34.0419
            7   C1z C    33.7799  -35.0249
            8   C1x C    34.9734  -34.3228
            9   C2y C    34.9734  -32.9185
            10  O7x O    30.1287  -32.9185
            11  C7x C    30.1287  -34.3228
            12  C1y C    31.3223  -35.0249
            13  C1y C    31.3223  -36.4292
            14  C1y C    32.5160  -37.1314
            15  C1y C    33.7799  -36.4292
            16  C1a C    34.9734  -30.1099
            17  C1b C    30.1287  -31.5142
            18  C1a C    34.9734  -35.7271
            19  C1a C    32.5160  -38.5356
            20  O1a O    32.5160  -28.7056
            21  C1a C    30.1287  -30.1099
            22  O2a O    30.1287  -37.1314
            23  O2a O    34.9734  -37.1314
            24  C1a C    36.1671  -32.2163
            25  O6a O    28.9351  -35.0249
            26  O2x O    33.1479  -33.7611
            27  C1y C    36.2374  -37.8336
            28  C1y C    36.2374  -39.2378
            29  C1y C    37.4309  -39.9400
            30  C1x C    38.6247  -39.2378
            31  C1y C    38.6247  -37.8336
            32  O2x O    37.4309  -37.1314
            33  C1a C    39.8437  -37.1363
            34  C1y C    30.1401  -38.5356
            35  C1x C    28.9212  -39.2527
            36  C1z C    28.9327  -40.6568
            37  C1x C    30.1545  -41.3491
            38  C1y C    31.4434  -40.6320
            39  O2x O    31.4319  -39.2278
            40  O2a O    27.7305  -41.3640
            41  C1a C    32.6841  -41.3349
            42  C1a C    26.5087  -40.6717
            43  C1a C    28.9068  -32.2064
            44  C1a C    28.9327  -42.0598
            45  O1a O    34.9995  -39.9463
            46  N1c N    37.4313  -41.3282
            47  C1b C    38.6717  -42.0443
            48  C1a C    36.2417  -42.0155
            49  C1a C    39.8821  -41.3455
BOND        52
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     7   8 1
            6     8   9 1
            7     3   9 2
            8     2  10 1
            9    10  11 1
            10   11  12 1
            11   12   6 1 #Down
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7  15 1
            16    4  16 1 #Up
            17    2  17 1 #Up
            18    7  18 1 #Up
            19   14  19 1 #Up
            20    5  20 1 #Down
            21    1  21 1 #Down
            22   13  22 1 #Down
            23   15  23 1 #Down
            24    9  24 1
            25   11  25 2
            26    3  26 1
            27    7  26 1
            28   27  23 1 #Down
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   31  33 1 #Down
            36   34  22 1 #Down
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   34  39 1
            43   36  40 1 #Down
            44   38  41 1 #Up
            45   40  42 1
            46   17  43 1
            47   36  44 1 #Up
            48   28  45 1 #Up
            49   29  46 1 #Down
            50   46  47 1
            51   46  48 1
            52   47  49 1
///
ENTRY       D02802                      Drug
NAME        Alemtuzumab (USAN/INN);
            Alemtuzumab (genetical recombination) (JAN);
            Campath (TN);
            Lemtrada (TN)
REMARK      Therapeutic category: 4291
            ATC code: L04AA34
            Product: D02802<JP/US>
EFFICACY    Antineoplastic, Anti-CD52 antibody
  DISEASE   B-cell chronic lymphocytic leukemia [DS:H00005]
            Multiple sclerosis [DS:H01490]
COMMENT     Monoclonal antibody
TARGET      CD52 [HSA:1043] [KO:K06488]
INTERACTION  
DBLINKS     CAS: 216503-57-0
            PubChem: 17396960
            NIKKAJI: J2.415.690G
///
ENTRY       D02803                      Drug
NAME        Aletamine hydrochloride (USAN)
FORMULA     C11H15N. HCl
EXACT_MASS  197.0971
MOL_WEIGHT  197.7044
EFFICACY    Antidepressant
DBLINKS     CAS: 4255-24-7
            PubChem: 17396961
            LigandBox: D02803
ATOM        13
            1   X   Cl   31.3522   -9.4814
            2   C8x C    18.6119   -9.1069
            3   C8x C    18.6119  -10.5091
            4   C8x C    19.8292  -11.2102
            5   C8x C    21.0393  -10.5091
            6   C8y C    21.0393   -9.1069
            7   C8x C    19.8292   -8.4058
            8   C1b C    22.2448   -8.4058
            9   C1c C    23.4557   -9.0998
            10  C1b C    24.6667   -8.3987
            11  C2b C    25.8777   -9.0927
            12  C2a C    27.0887   -8.3916
            13  N1a N    23.4588  -10.5020
BOND        12
            1     8   9 1
            2     2   3 2
            3     9  10 1
            4     3   4 1
            5    10  11 1
            6     4   5 2
            7    11  12 2
            8     5   6 1
            9     6   7 2
            10    7   2 1
            11    6   8 1
            12    9  13 1
///
ENTRY       D02804                      Drug
NAME        Alexidine (USAN/INN)
FORMULA     C26H56N10
EXACT_MASS  508.4689
MOL_WEIGHT  508.7898
EFFICACY    Antibacterial, Antiseptic
COMMENT     Bisbiguanide
DBLINKS     CAS: 22573-93-9
            PubChem: 17396962
            LigandBox: D02804
            NIKKAJI: J11.492H
ATOM        36
            1   C1a C     8.4000  -16.8000
            2   C1b C     9.6124  -16.1000
            3   C1b C    10.8249  -16.8000
            4   C1b C    12.0373  -16.1000
            5   C1c C    13.2497  -16.8000
            6   C1b C    14.4622  -16.1000
            7   N1b N    15.6746  -16.8000
            8   C2c C    16.8870  -16.1000
            9   N1b N    18.0995  -16.8000
            10  C2c C    19.3119  -16.1000
            11  N1b N    20.5244  -16.8000
            12  C1b C    21.7368  -16.1000
            13  C1b C    22.9492  -16.8000
            14  C1b C    24.1617  -16.1000
            15  C1b C    25.3741  -16.8000
            16  C1b C    26.5865  -16.1000
            17  C1b C    27.7990  -16.8000
            18  N1b N    29.0114  -16.1000
            19  C2c C    30.2238  -16.8000
            20  N1b N    31.4363  -16.1000
            21  C2c C    32.6488  -16.8000
            22  N1b N    33.8612  -16.1000
            23  C1b C    35.0737  -16.8000
            24  C1c C    36.2861  -16.1000
            25  C1b C    37.4986  -16.8000
            26  C1b C    38.7110  -16.1000
            27  C1b C    39.9234  -16.8000
            28  C1a C    12.0373  -18.9000
            29  C1b C    13.2497  -18.2000
            30  N2a N    16.8870  -14.7000
            31  N2a N    19.3119  -14.7000
            32  C1a C    41.1358  -16.1000
            33  C1a C    37.4984  -14.0000
            34  C1b C    36.2860  -14.7000
            35  N2a N    32.6488  -18.2000
            36  N2a N    30.2238  -18.2000
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   28  29 1
            28   29   5 1
            29    8  30 2
            30   10  31 2
            31   27  32 1
            32   33  34 1
            33   24  34 1
            34   21  35 2
            35   19  36 2
///
ENTRY       D02805                      Drug
NAME        Alexomycin (USAN)
EFFICACY    Growth stimulant (veterinary)
DBLINKS     CAS: 165101-50-8
            PubChem: 17396963
///
ENTRY       D02806                      Drug
NAME        Alfaprostol (USAN/INN);
            Gabbrostim (TN)
FORMULA     C24H38O5
EXACT_MASS  406.2719
MOL_WEIGHT  406.5555
EFFICACY    Luteolytic (veterinary)
COMMENT     Prostaglandin derivative
DBLINKS     CAS: 74176-31-1
            PubChem: 17396964
            LigandBox: D02806
            NIKKAJI: J34.500H
ATOM        29
            1   C3b C    16.7396  -17.6435
            2   C1c C    17.7116  -18.5247
            3   C1b C    18.9249  -17.5981
            4   C1b C    20.1174  -18.2759
            5   C1y C    21.2701  -17.6000
            6   C1x C    22.4486  -18.2701
            7   C1x C    23.6299  -17.5775
            8   C1x C    23.6909  -16.2083
            9   C1x C    22.4423  -15.5382
            10  C1x C    21.2610  -16.2308
            11  O1a O    17.7116  -19.8941
            12  C3b C    15.6345  -16.8122
            13  C1y C    14.2658  -14.3613
            14  C1y C    14.2666  -15.7135
            15  C1y C    12.9812  -13.8879
            16  C1b C    15.4151  -12.9346
            17  C1y C    12.8459  -16.0515
            18  C1x C    12.1022  -14.9020
            19  O1a O    12.7108  -12.5358
            20  O1a O    12.3050  -17.3361
            21  C2b C    16.6895  -13.4655
            22  C2b C    18.0484  -13.4655
            23  C1b C    19.2052  -12.7806
            24  C1b C    20.3820  -13.4601
            25  C1b C    21.5589  -12.7806
            26  C7a C    22.7357  -13.4601
            27  O7a O    23.9125  -12.7806
            28  O6a O    22.7357  -14.8189
            29  C1a C    25.1095  -13.4720
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    2  11 1 #Down
            12    1  12 3
            13   13  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Down
            19   17  20 1 #Down
            20   17  18 1
            21   16  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   14  12 1 #Up
///
ENTRY       D02807                      Drug
NAME        Algeldrate (USAN/INN);
            Derma gran (TN)
FORMULA     AlH3O3. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      ATC code: A02AB02
EFFICACY    Antacid, Protectant (topical)
INTERACTION  
DBLINKS     CAS: 1330-44-5
            PubChem: 17396965
ATOM        5
            1   O1a O    18.2220  -16.4284
            2   Z   Al   19.4057  -15.7320
            3   O1a O    20.6592  -16.4284
            4   O1a O    19.4057  -14.3393
            5   O0  O    24.9075  -15.1720
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1
BRACKET     1    22.7500  -16.0300   22.7500  -14.3500
            1    25.6200  -14.3500   25.6200  -16.0300
            1  x
  ORIGINAL  1    5
  REPEAT    1 
///
ENTRY       D02808                      Drug
NAME        Algestone acetonide (USAN)
FORMULA     C24H34O4
EXACT_MASS  386.2457
MOL_WEIGHT  386.5244
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 4968-09-6
            PubChem: 17396966
            ChEBI: 49320
            LigandBox: D02808
            NIKKAJI: J8.789K
ATOM        28
            1   C1x C    17.1519  -26.4916
            2   C5x C    17.1519  -27.8491
            3   C2x C    18.3275  -28.5276
            4   C2y C    19.5029  -27.8491
            5   C1z C    19.5029  -26.4916
            6   C1x C    18.3275  -25.8128
            7   C1x C    20.6786  -28.5276
            8   C1x C    21.8540  -27.8491
            9   C1y C    21.8540  -26.4916
            10  C1y C    20.6786  -25.8128
            11  C1y C    23.0297  -25.8128
            12  C1z C    23.0297  -24.4556
            13  C1x C    21.8540  -23.7770
            14  C1x C    20.6786  -24.4556
            15  C1x C    25.3807  -25.8128
            16  C1y C    25.3807  -24.4556
            17  C1z C    24.2052  -23.7770
            18  C1a C    23.0566  -23.0982
            19  C1a C    19.4999  -25.0951
            20  O5x O    15.9516  -28.5423
            21  C5a C    24.2048  -22.3535
            22  O5a O    23.0086  -21.6634
            23  C1a C    25.4263  -21.6479
            24  O2x O    25.4084  -23.0514
            25  O2x O    26.8041  -24.4472
            26  C1z C    26.8041  -23.0514
            27  C1a C    28.0937  -23.5855
            28  C1a C    27.5055  -21.8366
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   25  26 1
            31   26  27 1
            32   26  28 1
///
ENTRY       D02809                      Drug
NAME        Algestone acetophenide (USAN);
            Deladroxone (TN)
FORMULA     C29H36O4
EXACT_MASS  448.2614
MOL_WEIGHT  448.5937
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 24356-94-3
            PubChem: 17396967
            ChEBI: 49327
            LigandBox: D02809
            NIKKAJI: J16.718E
ATOM        33
            1   C1x C     6.2319  -11.7916
            2   C5x C     6.2319  -13.1491
            3   C2x C     7.4075  -13.8276
            4   C2y C     8.5829  -13.1491
            5   C1z C     8.5829  -11.7916
            6   C1x C     7.4075  -11.1128
            7   C1x C     9.7586  -13.8276
            8   C1x C    10.9340  -13.1491
            9   C1y C    10.9340  -11.7916
            10  C1y C     9.7586  -11.1128
            11  C1y C    12.1097  -11.1128
            12  C1z C    12.1097   -9.7556
            13  C1x C    10.9340   -9.0770
            14  C1x C     9.7586   -9.7556
            15  C1x C    14.4607  -11.1128
            16  C1y C    14.4607   -9.7556
            17  C1z C    13.2852   -9.0770
            18  C1a C    12.1366   -8.3982
            19  C1a C     8.5799  -10.3951
            20  O5x O     5.0316  -13.8423
            21  C5a C    13.2848   -7.6535
            22  O5a O    12.0886   -6.9634
            23  C1a C    14.5063   -6.9479
            24  O2x O    14.4884   -8.3514
            25  O2x O    15.8841   -9.7472
            26  C1z C    15.8841   -8.3514
            27  C8y C    17.1737   -8.8855
            28  C1a C    16.5855   -7.1366
            29  C8x C    17.1737  -10.2855
            30  C8x C    18.3861  -10.9855
            31  C8x C    19.5985  -10.2855
            32  C8x C    19.5985   -8.8855
            33  C8x C    18.3861   -8.1855
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   25  26 1
            31   26  27 1
            32   26  28 1
            33   27  29 2
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   27  33 1
///
ENTRY       D02810                      Drug
NAME        Alglucerase (JAN/USAN/INN);
            Ceredase (TN)
FORMULA     C2532H3854N672O711S16
EXACT_MASS  55562.1608
MOL_WEIGHT  55596.809
SEQUENCE    ARPCIPKSFG YSSVVCVCNA TYCDSFDPPT FPALGTFSRY ESTRSGRRME LSMGPIQANH
            TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA QNLLLKSYFS EEGIGYNIIR
            VPMASCDFSI RTYTYADTPD DFQLHNFSLP EEDTKLKIPL IHRALQLAQR PVSLLASPWT
            SPTWLKTNGA VNGKGSLKGQ PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL
            LSGYPFQCLG FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE
            AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ SVRLGSWDRG
            MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS PIIVDITKDT FYKQPMFYHL
            GHFSKFIPEG SQRVGLVASQ KNDLDAVALM HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL
            ETISPGYSIH TYLWRRQ
  TYPE      Peptide
REMARK      ATC code: A16AB01
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (glucocerebrosidase)
COMMENT     Enzyme replacement therapy product
            Treatment of Gaucher disease
TARGET      GBA* [HSA_VAR:2629v1] [HSA:2629] [KO:K01201]
DBLINKS     CAS: 143003-46-7
            PubChem: 17396968
///
ENTRY       D02811                      Drug
NAME        Alicaforsen sodium (USAN)
FORMULA     C192H225N75O98P19S19. 19Na
EXACT_MASS  6781.2693
MOL_WEIGHT  6785.8267
EFFICACY    Anti-inflammatory, Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of steroid dependent Crohn's disease, ulcerative colitis, psoriasis, rheumatoid arthritis, and renal transplant (anti-ICAM-1 antisense)
TARGET      ICAM1 (CD54) [HSA:3383] [KO:K06490] (mRNA)
DBLINKS     CAS: 331257-52-4
            PubChem: 17396969
///
ENTRY       D02812                      Drug
NAME        Aliflurane (USAN/INN)
FORMULA     C4H3ClF4O
EXACT_MASS  177.9809
MOL_WEIGHT  178.5126
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 56689-41-9
            PubChem: 17396970
            LigandBox: D02812
            NIKKAJI: J11.832J J441.133A
ATOM        10
            1   C1z C    24.0971  -17.0889
            2   C1z C    25.5021  -17.0889
            3   C1z C    24.7960  -15.8808
            4   X   F    24.0971  -14.6678
            5   X   F    22.6971  -17.0877
            6   O2a O    26.9021  -17.0815
            7   X   Cl   25.4896  -14.6647
            8   X   F    23.3971  -18.3013
            9   X   F    26.1971  -18.3013
            10  C1a C    27.6021  -15.8691
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     3   4 1
            5     1   5 1
            6     2   6 1
            7     3   7 1
            8     1   8 1
            9     9   2 1
            10    6  10 1
///
ENTRY       D02813                      Drug
NAME        Alipamide (USAN/INN)
FORMULA     C9H12ClN3O3S
EXACT_MASS  277.0288
MOL_WEIGHT  277.7279
EFFICACY    Antihypertensive, Diuretic
DBLINKS     CAS: 3184-59-6
            PubChem: 17396971
            LigandBox: D02813
            NIKKAJI: J7.687B
ATOM        17
            1   N1c N    14.9800  -15.5400
            2   N1b N    16.1700  -16.1700
            3   C5a C    17.3600  -15.4700
            4   C8y C    18.6200  -16.1700
            5   O5a O    17.3600  -14.1400
            6   C8x C    19.8100  -15.4700
            7   C8x C    18.6200  -17.5700
            8   C8y C    21.0700  -16.1700
            9   C8x C    19.7400  -18.2700
            10  C8y C    21.0700  -17.5700
            11  S4a S    22.2600  -15.5400
            12  X   Cl   22.1900  -18.2700
            13  O3c O    21.4200  -14.4200
            14  O3c O    23.1700  -16.8000
            15  N1a N    23.5200  -14.8400
            16  C1a C    13.7900  -16.2400
            17  C1a C    14.9800  -14.1400
BOND        17
            1     4   7 2
            2     6   8 2
            3     7   9 1
            4     8  10 1
            5     8  11 1
            6    10  12 1
            7    11  13 2
            8    11  14 2
            9    11  15 1
            10    9  10 2
            11    1   2 1
            12    2   3 1
            13    3   4 1
            14    3   5 2
            15    4   6 1
            16    1  16 1
            17    1  17 1
///
ENTRY       D02814                      Drug
NAME        Alitame (USAN);
            Aclame (TN)
FORMULA     (C14H25N3O4S)2. 5H2O
EXACT_MASS  752.366
MOL_WEIGHT  752.9384
EFFICACY    Sweetener
DBLINKS     CAS: 99016-42-9
            PubChem: 17396972
            LigandBox: D02814
ATOM        49
            1   S2x S    19.6700  -17.8500
            2   C1z C    19.6700  -19.2500
            3   C1y C    21.0700  -19.2500
            4   C1z C    21.0700  -17.8500
            5   C1a C    19.6700  -20.6500
            6   C1a C    22.4700  -17.8500
            7   C1a C    18.2700  -19.2500
            8   C1a C    21.0700  -16.4500
            9   N1b N    22.7024  -19.9500
            10  C5a C    23.9149  -19.2500
            11  C1c C    25.1273  -19.9500
            12  N1b N    26.3397  -19.2500
            13  O5a O    23.9149  -17.8500
            14  C5a C    27.5324  -19.9500
            15  C1c C    28.7449  -19.2500
            16  C1b C    29.9573  -19.9500
            17  C6a C    31.1697  -19.2500
            18  O6a O    32.3822  -19.9500
            19  C1a C    25.1273  -21.3500
            20  O5a O    27.5324  -21.3500
            21  N1a N    28.7449  -17.8502
            22  O6a O    31.1697  -17.8500
            23  O0  O    38.8499  -21.2100
            24  S2x S    19.6700  -17.8500
            25  C1z C    19.6700  -19.2500
            26  C1y C    21.0700  -19.2500
            27  C1z C    21.0700  -17.8500
            28  C1a C    22.4700  -17.8500
            29  C1a C    21.0700  -16.4500
            30  N1b N    22.7024  -19.9500
            31  C5a C    23.9149  -19.2500
            32  C1c C    25.1273  -19.9500
            33  N1b N    26.3397  -19.2500
            34  C5a C    27.5324  -19.9500
            35  C1c C    28.7449  -19.2500
            36  C1b C    29.9573  -19.9500
            37  C6a C    31.1697  -19.2500
            38  O6a O    32.3822  -19.9500
            39  O6a O    31.1697  -17.8500
            40  N1a N    28.7449  -17.8502
            41  O5a O    27.5324  -21.3500
            42  C1a C    25.1273  -21.3500
            43  O5a O    23.9149  -17.8500
            44  C1a C    19.6700  -20.6500
            45  C1a C    18.2700  -19.2500
            46  O0  O    38.8499  -21.2100
            47  O0  O    38.8499  -21.2100
            48  O0  O    38.8499  -21.2100
            49  O0  O    38.8499  -21.2100
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1
            6     4   6 1
            7     2   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   11  19 1 #Up
            20   14  20 2
            21   15  21 1 #Up
            22   17  22 2
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   24  27 1
            27   25  44 1
            28   27  28 1
            29   25  45 1
            30   27  29 1
            31   26  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   31  43 2
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   32  42 1 #Up
            42   34  41 2
            43   35  40 1 #Up
            44   37  39 2
BRACKET     1    16.2400  -22.3300   16.2400  -15.3300
            1    34.0900  -15.3300   34.0900  -22.3300
            1  2
  ORIGINAL  1    1   2   3   4   6   8   9  10  11  12  14  15  16  17  18  22
            1   21  20  19  13   5   7
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41  42  43  44  45
            2    36.7500  -22.2600   36.7500  -20.2300
            2    39.5500  -20.2300   39.5500  -22.2600
            2  5
  ORIGINAL  2   23
  REPEAT    2   46  47  48  49
///
ENTRY       D02815                      Drug
NAME        Alitretinoin (USAN);
            Panretin (TN)
FORMULA     C20H28O2
EXACT_MASS  300.2089
MOL_WEIGHT  300.4351
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      Same as: C15493
            ATC code: D11AH04 L01XF02
            Product: D02815<US>
EFFICACY    Antineoplastic, Retinoid X receptor (RXR) agonist, Retinoic acid receptor (RAR) agonist
  DISEASE   AIDS-related Kaposi's sarcoma [DS:H00041]
COMMENT     Vitamin A [CPD:C00473] derivative
TARGET      NR2B (RXR) [HSA:6256 6257 6258] [KO:K08524 K08525 K08526]
            NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
INTERACTION  
DBLINKS     CAS: 5300-03-8
            PubChem: 17396973
            ChEBI: 50648
            PDB-CCD: 9CR
            LigandBox: D02815
            NIKKAJI: J528.606I
ATOM        22
            1   C2y C    15.6041  -14.0620
            2   C1z C    14.4145  -13.3623
            3   C2y C    15.6041  -15.4615
            4   C2b C    16.7936  -13.3623
            5   C1x C    13.2250  -14.0620
            6   C1a C    15.4641  -12.5226
            7   C1a C    13.1550  -12.4526
            8   C1x C    14.4145  -16.1612
            9   C1a C    16.7936  -16.1612
            10  C2b C    17.9832  -14.0620
            11  C1x C    13.2250  -15.4615
            12  C2c C    19.1727  -13.3623
            13  C2b C    20.4323  -14.0620
            14  C1a C    19.1727  -11.9628
            15  C2b C    20.4553  -15.4613
            16  C2b C    21.6610  -16.1313
            17  C2c C    21.6140  -17.5607
            18  C2b C    22.8429  -18.2442
            19  C1a C    20.4191  -18.2763
            20  C6a C    22.7960  -19.6588
            21  O6a O    21.5730  -20.3120
            22  O6a O    23.9956  -20.4055
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14    8  11 1
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   17  19 1
            20   18  20 1
            21   20  21 2
            22   20  22 1
///
ENTRY       D02816                      Drug
NAME        Alkyl (C12-15) benzoate (NF)
FORMULA     C7H5O2R
EFFICACY    Pharmaceutic aid (emollient, vehicle, oleaginous)
COMMENT     R= C12 to C15 primary or branched alkyl group
DBLINKS     CAS: 68411-27-8
            PubChem: 17396974
ATOM        10
            1   C8x C    25.6901  -17.7101
            2   C8x C    24.4777  -18.4101
            3   C8x C    24.4777  -19.8101
            4   C8x C    25.6901  -20.5101
            5   C8x C    26.9025  -19.8101
            6   C8y C    26.9025  -18.4101
            7   O7a O    29.3274  -18.4101
            8   C7a C    28.1150  -17.7101
            9   O6a O    28.1150  -16.3101
            10  R   R    30.7300  -18.4105
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     6   8 1
            9     8   9 2
            10    7  10 1
///
ENTRY       D02817                      Drug
NAME        Allobarbital (USAN/INN)
FORMULA     C10H12N2O3
EXACT_MASS  208.0848
MOL_WEIGHT  208.2139
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA21
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
INTERACTION  
DBLINKS     CAS: 52-43-7
            PubChem: 17396975
            LigandBox: D02817
            NIKKAJI: J4.549G
ATOM        15
            1   C1z C    25.6956  -11.8010
            2   C5x C    25.6956  -13.2018
            3   C5x C    24.4817  -11.1006
            4   C1b C    27.0847  -11.8010
            5   C1b C    25.6899  -10.4060
            6   N1x N    24.4817  -13.9079
            7   O5x O    26.9097  -13.9079
            8   N1x N    23.2619  -11.8010
            9   O5x O    24.4817   -9.6998
            10  C2b C    27.7734  -10.5928
            11  C2b C    26.9038   -9.7056
            12  C5x C    23.2619  -13.2018
            13  C2a C    29.1742  -10.5928
            14  C2a C    26.9038   -8.3108
            15  O5x O    22.0480  -13.9079
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 2
            13   11  14 2
            14   12  15 2
            15    8  12 1
///
ENTRY       D02818                      Drug
NAME        Allyl isothiocyanate (USP)
FORMULA     C4H5NS
EXACT_MASS  99.0143
MOL_WEIGHT  99.1542
REMARK      Same as: C19317
EFFICACY    Repellent
TARGET      transient receptor potential channel A1 [KO:K04984]
DBLINKS     CAS: 57-06-7
            PubChem: 17396976
            ChEBI: 73224
            LigandBox: D02818
            NIKKAJI: J1.165G
ATOM        6
            1   C2b C    17.6875  -15.0499
            2   C1b C    18.8998  -15.7499
            3   N2b N    20.1122  -15.0499
            4   C2a C    16.4750  -15.7499
            5   C0  C    21.3247  -15.7499
            6   S0  S    22.5372  -16.4499
BOND        5
            1     1   2 1
            2     2   3 1
            3     4   1 2
            4     3   5 2
            5     5   6 2
///
ENTRY       D02819                      Drug
NAME        Almadrate sulfate (USAN)
FORMULA     Mg2Al4H6SO14. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid
INTERACTION  
DBLINKS     PubChem: 17396977
ATOM        22
            1   O1a O     9.8485  -15.8436
            2   Z   Al   11.0026  -15.2024
            3   O2a O    12.3491  -15.8436
            4   O1a O    11.0026  -13.9200
            5   Z   Al   13.5879  -15.2024
            6   O1a O    13.5879  -13.9200
            7   O2a O    14.8910  -15.8436
            8   Z   Mg   16.2580  -15.2024
            9   O2a O    17.8174  -15.8436
            10  S4a S    19.0563  -15.2024
            11  O3c O    19.0563  -13.9200
            12  O2a O    20.2951  -15.8436
            13  Z   Mg   21.5339  -15.2024
            14  O2a O    23.0934  -15.8436
            15  Z   Al   24.3322  -15.2024
            16  O1a O    24.3322  -13.9200
            17  O2a O    25.5711  -15.8436
            18  Z   Al   26.8099  -15.2024
            19  O1a O    26.8099  -13.9200
            20  O1a O    28.0487  -15.8436
            21  O3c O    19.0563  -16.4848
            22  O0  O    25.7388  -18.7841
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   10  21 2
BRACKET     1    23.7300  -19.4600   23.7300  -17.9200
            1    26.3200  -17.9200   26.3200  -19.4600
            1  x
  ORIGINAL  1   22
  REPEAT    1 
///
ENTRY       D02821                      Drug
NAME        Almagate (USAN/INN);
            Almax (TN)
FORMULA     CO3. 3Mg. 2H2O. 7OH. Al
EXACT_MASS  313.9617
MOL_WEIGHT  314.9874
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: A02AD03
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 66827-12-1
            PubChem: 17396978
            LigandBox: D02821
ATOM        17
            1   Z   Al   10.4300   -7.2800 #3+
            2   Z   Mg   10.4300   -9.4500 #2+
            3   O6a O    15.3300   -9.2400 #-
            4   C6a C    16.5424   -8.5400
            5   O6a O    17.7549   -9.2400 #-
            6   O6a O    16.5424   -7.1402
            7   O0  O    22.2600   -7.2800 #-
            8   O0  O    22.6800   -9.5200
            9   Z   Mg   10.4300   -9.4500 #2+
            10  Z   Mg   10.4300   -9.4500 #2+
            11  O0  O    22.2600   -7.2800 #-
            12  O0  O    22.2600   -7.2800 #-
            13  O0  O    22.2600   -7.2800 #-
            14  O0  O    22.2600   -7.2800 #-
            15  O0  O    22.2600   -7.2800 #-
            16  O0  O    22.2600   -7.2800 #-
            17  O0  O    22.6800   -9.5200
BOND        3
            1     3   4 1
            2     4   5 1
            3     4   6 2
BRACKET     1     9.4500  -10.4300    9.4500   -8.4700
            1    12.3900   -8.4700   12.3900  -10.4300
            1  3
  ORIGINAL  1    2
  REPEAT    1    9  10
            2    20.3000   -8.1900   20.3000   -6.3000
            2    23.3800   -6.3000   23.3800   -8.1900
            2  7
  ORIGINAL  2    7
  REPEAT    2   11  12  13  14  15  16
            3    20.4400  -10.3600   20.4400   -8.6800
            3    23.3800   -8.6800   23.3800  -10.3600
            3  2
  ORIGINAL  3    8
  REPEAT    3   17
///
ENTRY       D02822                      Drug
NAME        Almitrine mesylate (USAN);
            Vectarion (TN)
FORMULA     C26H29F2N7. (CH4SO3)2
EXACT_MASS  669.2215
MOL_WEIGHT  669.7635
REMARK      ATC code: R07AB07
            Chemical structure group: DG01120
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 29608-49-9
            PubChem: 17396979
            ChEBI: 53779
            LigandBox: D02822
            NIKKAJI: J290.285K
ATOM        45
            1   S4a S    29.8066  -15.7113
            2   C1a C    28.3966  -15.7113
            3   O1d O    31.2166  -15.7113
            4   O1d O    29.8066  -14.3014
            5   O1d O    29.8066  -17.1213
            6   C8x C    19.1772  -19.4523
            7   C8y C    19.1772  -20.8562
            8   C8x C    20.3930  -21.5582
            9   C8x C    21.6090  -20.8562
            10  C8y C    21.6090  -19.4523
            11  C8x C    20.3930  -18.7503
            12  C8x C    24.0406  -20.8562
            13  C8y C    24.0406  -19.4523
            14  C1c C    22.8248  -18.7503
            15  C8x C    25.2566  -21.5582
            16  C8y C    26.4724  -20.8562
            17  C8x C    26.4724  -19.4523
            18  C8x C    25.2566  -18.7503
            19  N1y N    22.8248  -17.3463
            20  C1x C    24.0428  -16.6431
            21  C1x C    24.0428  -15.2392
            22  N1y N    22.8268  -14.5372
            23  C1x C    21.6090  -15.2404
            24  C1x C    21.6090  -16.6443
            25  C8y C    22.8268  -13.1344
            26  N5x N    24.0433  -12.4321
            27  C8y C    24.0433  -11.0282
            28  N5x N    22.8273  -10.3262
            29  C8y C    21.6110  -11.0285
            30  N5x N    21.6110  -12.4324
            31  X   F    17.9614  -21.5582
            32  X   F    27.6924  -21.5605
            33  N1b N    20.4126  -10.3364
            34  N1b N    25.2421  -10.3358
            35  C1b C    19.2221  -11.0236
            36  C2b C    18.0275  -10.3337
            37  C2a C    16.8346  -11.0222
            38  C1b C    26.4331  -11.0233
            39  C2b C    27.6276  -10.3335
            40  C2a C    28.8204  -11.0222
            41  S4a S    29.8066  -15.7113
            42  C1a C    28.3966  -15.7113
            43  O1d O    31.2166  -15.7113
            44  O1d O    29.8066  -14.3014
            45  O1d O    29.8066  -17.1213
BOND        46
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6     6  11 1
            7    12  13 1
            8    13  14 1
            9    10  14 1
            10   12  15 2
            11   15  16 1
            12   16  17 2
            13   17  18 1
            14   13  18 2
            15   14  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   19  24 1
            22   22  25 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  29 1
            27   29  30 2
            28   25  30 1
            29    7  31 1
            30   16  32 1
            31   29  33 1
            32   27  34 1
            33   33  35 1
            34   35  36 1
            35   36  37 2
            36   34  38 1
            37   38  39 1
            38   39  40 2
            39    1   2 1
            40    1   3 1
            41    1   4 2
            42    1   5 2
            43   41  42 1
            44   41  43 1
            45   41  44 2
            46   41  45 2
BRACKET     1    26.5300  -17.7800   26.5300  -13.5800
            1    32.4800  -13.5800   32.4800  -17.7800
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   41  42  43  44  45
///
ENTRY       D02823            Crude     Drug
NAME        Almond oil (NF)
SOURCE      Prunus dulcis [TAX:3755]
REMARK      Product (mixture): D08740<JP>
EFFICACY    Pharmaceutic aid (emollient, perfume, vehicle, oleaginous)
COMMENT     Almond seed
DBLINKS     CAS: 8007-69-0
            PubChem: 17396980
///
ENTRY       D02824                      Drug
NAME        Almotriptan (USAN)
FORMULA     C17H25N3O2S
EXACT_MASS  335.1667
MOL_WEIGHT  335.4643
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02950  FMO3 substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      ATC code: N02CC05
            Chemical structure group: DG00839
            Product (DG00839): D02825<US>
EFFICACY    Antimigraine, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: MAOA [HSA:4128], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]; FMO3 [HSA:2328]
INTERACTION  
DBLINKS     CAS: 154323-57-6
            PubChem: 17396981
            ChEBI: 520985
            LigandBox: D02824
ATOM        23
            1   C8y C    28.7441  -18.7760
            2   C8y C    28.7441  -20.1826
            3   C8y C    30.0803  -18.3540
            4   C8x C    27.5484  -18.0726
            5   N4x N    30.0803  -20.6046
            6   C8x C    27.5484  -20.8859
            7   C8x C    30.9243  -19.4792
            8   C8y C    26.3528  -18.7760
            9   C8x C    26.3528  -20.1826
            10  C1b C    25.0869  -18.0726
            11  S4a S    23.8912  -18.7760
            12  O3c O    24.8759  -19.7606
            13  O3c O    22.9066  -19.7606
            14  N1y N    22.8980  -17.7801
            15  C1x C    23.3329  -16.4424
            16  C1x C    22.1950  -15.6153
            17  C1x C    21.0569  -16.4419
            18  C1x C    21.4913  -17.7797
            19  C1b C    30.0803  -16.9521
            20  C1b C    31.2827  -16.2579
            21  N1c N    31.2827  -14.8400
            22  C1a C    32.5006  -14.1368
            23  C1a C    30.0757  -14.1432
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 2
            13    5   7 1
            14    8   9 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21    3  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
///
ENTRY       D02825                      Drug
NAME        Almotriptan malate (USP);
            Axert (TN)
FORMULA     C17H25N3O2S. C4H6O5
EXACT_MASS  469.1883
MOL_WEIGHT  469.5517
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02950  FMO3 substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      ATC code: N02CC05
            Chemical structure group: DG00839
            Product (DG00839): D02825<US>
EFFICACY    Antimigraine, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
            Acute treatment of migraine attacks
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: MAOA [HSA:4128], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]; FMO3 [HSA:2328]
INTERACTION  
DBLINKS     CAS: 181183-52-8
            PubChem: 17396982
            ChEBI: 53781
            LigandBox: D02825
ATOM        32
            1   O6a O    32.3870  -18.3686
            2   C6a C    33.5912  -19.0639
            3   C1c C    34.7956  -18.3686
            4   C1b C    35.9998  -19.0639
            5   C6a C    37.2041  -18.3686
            6   O6a O    38.4085  -19.0639
            7   O6a O    33.5912  -20.4544
            8   O6a O    37.2041  -16.9782
            9   O1a O    34.7956  -16.9783
            10  C8y C    27.2363  -19.5213
            11  C8y C    27.2363  -20.9261
            12  C8y C    28.5707  -19.0999
            13  C8x C    26.0422  -18.8188
            14  N4x N    28.5707  -21.3475
            15  C8x C    26.0422  -21.6284
            16  C8x C    29.4136  -20.2236
            17  C8y C    24.8481  -19.5213
            18  C8x C    24.8481  -20.9261
            19  C1b C    23.5839  -18.8188
            20  S4a S    22.3898  -19.5213
            21  O3c O    23.3732  -20.5046
            22  O3c O    21.4065  -20.5046
            23  N1y N    21.3979  -18.5267
            24  C1x C    21.8322  -17.1908
            25  C1x C    20.6958  -16.3648
            26  C1x C    19.5592  -17.1903
            27  C1x C    19.9930  -18.5263
            28  C1b C    28.5707  -17.6998
            29  C1b C    29.7716  -17.0065
            30  N1c N    29.7716  -15.5905
            31  C1a C    30.9879  -14.8882
            32  C1a C    28.5662  -14.8946
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1
            9    10  11 1
            10   10  12 1
            11   10  13 2
            12   11  14 1
            13   11  15 2
            14   12  16 2
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   19  20 1
            19   20  21 2
            20   20  22 2
            21   14  16 1
            22   17  18 2
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   12  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 1
///
ENTRY       D02826                      Drug
NAME        Alniditan dihydrochloride (USAN)
FORMULA     C17H26N4O. 2HCl
EXACT_MASS  374.164
MOL_WEIGHT  375.3364
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
EFFICACY    Antimigraine, Serotonin receptor agonist
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 155428-00-5
            PubChem: 17396983
            LigandBox: D02826
ATOM        24
            1   C8x C    10.5000  -15.5400
            2   C8x C     9.2876  -16.2400
            3   C8x C     9.2876  -17.6400
            4   C8x C    10.5000  -18.3400
            5   C8y C    11.7124  -17.6400
            6   C8y C    11.7124  -16.2400
            7   C1x C    12.9249  -18.3400
            8   C1x C    14.1373  -17.6400
            9   C1y C    14.1373  -16.2400
            10  O2x O    12.9249  -15.5400
            11  N1b N    16.5622  -16.2400
            12  C1b C    15.3497  -15.5400
            13  C1b C    18.9870  -16.2400
            14  C1b C    17.7746  -15.5400
            15  N1b N    21.4119  -16.2400
            16  C1b C    20.1995  -15.5400
            17  N1x N    23.8368  -16.2400
            18  C2y C    22.6244  -15.5400
            19  C1x C    25.0492  -15.5400
            20  C1x C    25.0492  -14.1400
            21  C1x C    23.8368  -13.4400
            22  N2x N    22.6244  -14.1400
            23  X   Cl   30.1000  -15.9600
            24  X   Cl   30.1000  -15.9600
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    6  10 1
            12   11  12 1
            13   13  14 1
            14   11  14 1
            15   15  16 1
            16   13  16 1
            17   17  18 1
            18   15  18 1
            19    9  12 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  18 2
BRACKET     1    28.4900  -16.8000   28.4900  -15.0500
            1    31.1500  -15.0500   31.1500  -16.8000
            1  2
  ORIGINAL  1   24
  REPEAT    1   25
///
ENTRY       D02828                      Drug
NAME        Alonimid (USAN/INN)
FORMULA     C14H13NO3
EXACT_MASS  243.0895
MOL_WEIGHT  243.2579
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 2897-83-8
            PubChem: 17396985
            LigandBox: D02828
            NIKKAJI: J7.929D
ATOM        18
            1   N1x N    25.8300  -16.0300
            2   C5x C    25.8300  -17.4300
            3   C1z C    27.0424  -18.1300
            4   C1x C    28.2549  -17.4300
            5   C1x C    28.2549  -16.0300
            6   C5x C    27.0424  -15.3300
            7   C1x C    25.8300  -18.8300
            8   C8y C    28.2549  -18.8300
            9   C8y C    28.2549  -20.2300
            10  C1x C    25.8300  -20.2300
            11  C5x C    27.0424  -20.9300
            12  C8x C    29.4673  -20.9300
            13  C8x C    30.6797  -20.2300
            14  C8x C    30.6797  -18.8300
            15  C8x C    29.4673  -18.1300
            16  O5x O    27.0424  -13.9302
            17  O5x O    24.6176  -18.1300
            18  O5x O    27.0424  -22.3298
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     8   9 2
            10    7  10 1
            11   10  11 1
            12    9  11 1
            13    9  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    8  15 1
            18    6  16 2
            19    2  17 2
            20   11  18 2
///
ENTRY       D02829                      Drug
NAME        Alosetron hydrochloride (USAN);
            Lotrpnex (TN)
FORMULA     C17H18N4O. HCl
EXACT_MASS  330.1247
MOL_WEIGHT  330.812
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A03AE01
            Chemical structure group: DG00046
            Product (DG00046): D02829<US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
  DISEASE   Irritable bowel syndrome [DS:H01615]
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 122852-69-1
            PubChem: 17396986
            ChEBI: 53783
            LigandBox: D02829
ATOM        23
            1   X   Cl   32.7879  -18.6713
            2   C1x C    24.0510  -17.3425
            3   N1y N    24.0510  -18.7409
            4   C5x C    25.2620  -19.4401
            5   C8y C    26.4731  -18.7409
            6   C8y C    26.4731  -17.3425
            7   C1x C    25.2620  -16.6433
            8   O5x O    25.2620  -20.8383
            9   C8y C    27.8031  -19.1730
            10  C8y C    28.6250  -18.0417
            11  N4y N    27.8031  -16.9104
            12  C8x C    28.3718  -20.4505
            13  C8x C    29.7625  -20.5966
            14  C8x C    30.5845  -19.4653
            15  C8x C    30.0157  -18.1878
            16  C1b C    22.8400  -19.4401
            17  C8y C    21.6459  -18.7505
            18  C1a C    28.2337  -15.5851
            19  C8y C    21.6459  -17.3601
            20  C1a C    22.8464  -16.6669
            21  N4x N    20.3236  -16.9304
            22  C8x C    19.5063  -18.0552
            23  N5x N    20.3235  -19.1801
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     4   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    3  16 1
            18   16  17 1
            19   11  18 1
            20   17  19 2
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   17  23 1
///
ENTRY       D02830                      Drug
NAME        Alovudine (USAN/INN)
FORMULA     C10H13FN2O4
EXACT_MASS  244.0859
MOL_WEIGHT  244.2196
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 25526-93-6
            PubChem: 17396987
            ChEBI: 177762
            LigandBox: D02830
            NIKKAJI: J263.916E
ATOM        17
            1   C1y C    23.2400  -23.3100
            2   O2x O    22.1200  -22.4700
            3   C1x C    22.8200  -24.6400
            4   C1y C    21.0000  -23.2400
            5   C1y C    21.4200  -24.6400
            6   C1b C    19.6700  -22.8200
            7   O1a O    18.6200  -23.8000
            8   X   F    20.5800  -25.7600
            9   N4y N    24.5730  -22.8820
            10  C8y C    25.8009  -22.2230
            11  N4x N    25.8467  -20.8238
            12  C8y C    24.6577  -20.0845
            13  C8y C    23.4203  -20.7460
            14  C8x C    23.4445  -22.1453
            15  O5x O    26.9959  -22.9650
            16  O5x O    24.6332  -18.6914
            17  C1a C    22.2246  -20.0430
BOND        18
            1     2   4 1
            2     3   5 1
            3     4   6 1 #Up
            4     6   7 1
            5     4   5 1
            6     1   2 1
            7     1   3 1
            8     5   8 1 #Down
            9     1   9 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   10  15 2
            17   12  16 2
            18   13  17 1
///
ENTRY       D02831                      Drug
NAME        alpha Amylase (USAN);
            Fortizyme (TN)
REMARK      Product (mixture): D08708<JP>
EFFICACY    Anti-inflammatory (enzyme)
DBLINKS     CAS: 9000-90-2
            PubChem: 17396988
            NIKKAJI: J209.101A
///
ENTRY       D02833                      Drug
NAME        Alpidem (USAN/INN)
FORMULA     C21H23Cl2N3O
EXACT_MASS  403.1218
MOL_WEIGHT  404.3328
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
EFFICACY    Antianxiety
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 82626-01-5
            PubChem: 17396990
            LigandBox: D02833
            NIKKAJI: J33.130I
ATOM        27
            1   N4y N    12.7400   -9.5200
            2   C8y C    14.0700   -9.9400
            3   C8y C    12.7400   -8.1200
            4   C8x C    11.5500  -10.2200
            5   C8y C    14.9100   -8.8200
            6   C1b C    14.0700  -11.3400
            7   N5x N    14.0700   -7.7000
            8   C8x C    11.5500   -7.4200
            9   C8y C    10.3600   -9.5200
            10  C5a C    15.2600  -12.0400
            11  C8x C    10.3600   -8.1200
            12  N1c N    15.2600  -13.4400
            13  C1b C    14.0700  -14.1400
            14  C1b C    16.5200  -14.1400
            15  C1b C    14.0700  -15.5400
            16  C1b C    16.5200  -15.5400
            17  C1a C    17.7100  -16.3100
            18  X   Cl    9.1476  -10.2200
            19  C8y C    16.3100   -8.8200
            20  C8x C    17.0100  -10.0324
            21  C8x C    18.4100  -10.0324
            22  C8y C    19.1100   -8.8200
            23  C8x C    18.4100   -7.6076
            24  C8x C    17.0100   -7.6076
            25  X   Cl   20.5100   -8.8200
            26  O5a O    16.4724  -11.3400
            27  C1a C    12.8800  -16.3100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17    5   7 1
            18    9  11 1
            19   18   9 1
            20    5  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   10  26 2
            29   15  27 1
///
ENTRY       D02834                      Drug
NAME        Alprenoxime hydrochloride (USAN)
FORMULA     C15H22N2O2. HCl
EXACT_MASS  298.1448
MOL_WEIGHT  298.8083
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 121009-30-1
            PubChem: 17396991
            LigandBox: D02834
ATOM        20
            1   C8x C    14.9100  -14.8400
            2   C8x C    13.6976  -15.5400
            3   C8x C    13.6976  -16.9400
            4   C8x C    14.9100  -17.6400
            5   C8y C    16.1224  -16.9400
            6   C8y C    16.1224  -15.5400
            7   C1b C    17.3349  -17.6400
            8   C2b C    18.5473  -16.9400
            9   C1b C    18.5473  -15.5400
            10  O2a O    17.3349  -14.8400
            11  C2a C    19.7597  -17.6400
            12  C1b C    20.9722  -15.5400
            13  C2c C    19.7597  -14.8400
            14  N1b N    22.1846  -14.8400
            15  O1b O    20.9721  -12.7400
            16  N2b N    19.7597  -13.4400
            17  C1a C    23.3971  -16.9399
            18  C1c C    23.3971  -15.5399
            19  C1a C    24.6095  -14.8399
            20  X   Cl   28.4900  -16.0300
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     9  10 1
            10    6  10 1
            11    8  11 2
            12   12  13 1
            13    9  13 1
            14   12  14 1
            15   15  16 1
            16   13  16 2
            17   17  18 1
            18   14  18 1
            19   18  19 1
///
ENTRY       D02835                      Drug
NAME        Alrestatin sodium (USAN)
FORMULA     C14H8NO4. Na
EXACT_MASS  277.0351
MOL_WEIGHT  277.2074
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Antidiabetic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 51876-97-2
            PubChem: 17396992
            LigandBox: D02835
            NIKKAJI: J13.101F
ATOM        20
            1   Z   Na   27.3569  -16.3450 #+
            2   C8y C    20.7200  -18.7600
            3   C8x C    19.5076  -19.4600
            4   C8x C    19.5076  -20.8600
            5   C8x C    20.7200  -21.5600
            6   C8y C    21.9324  -20.8600
            7   C8y C    21.9324  -19.4600
            8   C8x C    23.1449  -21.5600
            9   C8x C    24.3573  -20.8600
            10  C8x C    24.3573  -19.4600
            11  C8y C    23.1449  -18.7600
            12  C5x C    23.1449  -17.3600
            13  N1y N    21.9324  -16.6600
            14  C5x C    20.7200  -17.3600
            15  O5x O    24.3573  -16.6600
            16  O6a O    24.3573  -15.2600 #-
            17  C6a C    23.1449  -14.5600
            18  C1b C    21.9324  -15.2600
            19  O5x O    19.5076  -16.6600
            20  O6a O    23.1449  -13.1600
BOND        21
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    2  14 1
            16   12  15 2
            17   16  17 1
            18   17  18 1
            19   18  13 1
            20   14  19 2
            21   17  20 2
///
ENTRY       D02836                      Drug
NAME        Altanserin tartrate (USAN)
FORMULA     C22H22FN3O2S. C4H6O6
EXACT_MASS  561.1581
MOL_WEIGHT  561.5792
EFFICACY    Diagnostic aid (brain imaging), Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 79449-96-0
            PubChem: 17396993
            LigandBox: D02836
            NIKKAJI: J321.584I
ATOM        39
            1   C8y C    22.3300  -16.6600
            2   C8y C    22.3300  -18.0600
            3   N4x N    21.2100  -15.9600
            4   C8x C    23.5900  -15.9600
            5   C8y C    21.2100  -18.7600
            6   C8x C    23.5900  -18.7600
            7   C8y C    20.0200  -16.6600
            8   C8x C    24.7800  -16.6600
            9   N4y N    20.0200  -18.0600
            10  O5x O    21.2100  -20.1600
            11  C8x C    24.7800  -18.0600
            12  S0  S    18.7600  -15.9600
            13  C1b C    18.7600  -18.7600
            14  C1b C    17.5700  -18.0600
            15  N1y N    16.3800  -18.7600
            16  C1x C    15.1200  -18.0600
            17  C1x C    16.3800  -20.1600
            18  C1x C    13.9300  -18.7600
            19  C1x C    15.1200  -20.8600
            20  C1y C    13.9300  -20.1600
            21  C5a C    12.7400  -20.8600
            22  O5a O    12.7400  -22.2600
            23  C8y C    11.5500  -20.1600
            24  C8x C    11.5500  -18.7600
            25  C8x C    10.2900  -18.0600
            26  C8y C     9.1000  -18.7600
            27  C8x C     9.1000  -20.1600
            28  C8x C    10.2900  -20.8600
            29  X   F     7.8400  -18.0600
            30  O6a O    25.9000  -21.1400
            31  C6a C    27.0900  -20.4400
            32  C1c C    28.3500  -21.1400
            33  C1c C    29.5400  -20.4400
            34  C6a C    30.8000  -21.1400
            35  O6a O    32.0600  -20.4400
            36  O6a O    27.0900  -19.0400
            37  O6a O    30.8000  -22.4700
            38  O1a O    28.3500  -22.4700
            39  O1a O    29.5400  -19.0400
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   31  36 2
            39   34  37 2
            40   32  38 1 #Up
            41   33  39 1 #Up
///
ENTRY       D02837                      Drug
NAME        Alteplase (USP/INN);
            Alteplase (genetical recombination) (JAN);
            Activase (TN);
            Cathflo activase (TN)
FORMULA     C2569H3894N746O781S40
EXACT_MASS  58969.675
MOL_WEIGHT  59007.5363
SEQUENCE    SYQVICRDEK TQMIYQQHQS WLRPVLRSNR VEYCWCNSGR AQCHSVPVKS CSEPRCFNGG
            TCQQALYFSD FVCQCPEGFA GKCCEIDTRA TCYEDQGISY RGTWSTAESG AECTNWNSSA
            LAQKPYSGRR PDAIRLGLGN HNYCRNPDRD SKPWCYVFKA GKYSSEFCST PACSEGNSDC
            YFGNGSAYRG THSLTESGAS CLPWNSMILI GKVYTAQNPS AQALGLGKHN YCRNPDGDAK
            PWCHVLKNRR LTWEYCDVPS CSTCGLRQYS QPQFRIKGGL FADIASHPWQ AAIFAKHRRS
            PGERFLCGGI LISSCWILSA AHCFQERFPP HHLTVILGRT YRVVPGEEEQ KFEVEKYIVH
            KEFDDDTYDN DIALLQLKSD SSRCAQESSV VRTVCLPPAD LQLPDWTECE LSGYGKHEAL
            SPFYSERLKE AHVRLYPSSR CTSQHLLNRT VTDNMLCAGD TRSGGPQANL HDACQGDSGG
            PLVCLNDGRM TLVGIISWGL GCGQKDVPGV YTKVTNYLDW IRDNMRP
            (Disulfide bridge: 6-36, 34-43, 51-62, 56-73, 75-84, 92-173, 113-155, 144-168, 180-261, 201-243, 232-256, 264-395, 307-323, 315-384, 409-484, 441-457, 474-502)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
REMARK      Therapeutic category: 3959
            ATC code: B01AD02 S01XA13
            Product: D02837<JP/US>
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     recombinant tissue plasminogen activator (rt-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 105857-23-6
            PubChem: 17396994
            NIKKAJI: J2.287.934K
///
ENTRY       D02838                      Drug
NAME        Althiazide (USAN);
            Altizide (INN)
FORMULA     C11H14ClN3O4S3
EXACT_MASS  382.9835
MOL_WEIGHT  383.8946
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Antihypertensive
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 5588-16-9
            PubChem: 17396995
            LigandBox: D02838
            NIKKAJI: J8.012H
ATOM        22
            1   C8y C    43.1861  -29.2576
            2   C8y C    43.1861  -30.6574
            3   C8x C    41.9963  -31.3573
            4   C8y C    40.7365  -30.6574
            5   C8y C    40.7365  -29.2576
            6   C8x C    41.9963  -28.5577
            7   N1x N    39.5466  -31.3573
            8   C1y C    38.3568  -30.6574
            9   N1x N    38.3568  -29.2576
            10  S2x S    39.5466  -28.5577
            11  S4a S    44.4459  -28.5577
            12  X   Cl   44.4459  -31.3573
            13  C1b C    37.0970  -31.3573
            14  N1a N    45.6357  -27.8578
            15  O3c O    43.6760  -27.3679
            16  O3c O    45.1458  -29.7475
            17  O3c O    38.5668  -27.5779
            18  O3c O    40.5265  -27.5779
            19  S2a S    35.9072  -30.6574
            20  C1b C    34.7174  -31.3573
            21  C2b C    33.5275  -30.6574
            22  C2a C    32.3377  -31.3573
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14    8  13 1
            15   11  14 1
            16   11  15 2
            17   11  16 2
            18   10  17 2
            19   10  18 2
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
///
ENTRY       D02839                      Drug
NAME        Altinicline maleate (USAN)
FORMULA     C12H14N2. C4H4O4
EXACT_MASS  302.1267
MOL_WEIGHT  302.3251
EFFICACY    Antiparkinsonian, Nicotinic acetylcholine receptor agonist
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 192231-16-6
            PubChem: 17396996
            LigandBox: D02839
ATOM        22
            1   C2b C    25.4346  -15.4881
            2   C2b C    23.7664  -15.4881
            3   C6a C    26.0601  -16.6697
            4   C6a C    23.1409  -16.6697
            5   O6a O    25.4346  -17.7818
            6   O6a O    27.4501  -16.6697
            7   O6a O    21.7509  -16.6697
            8   O6a O    23.7664  -17.7818
            9   C1x C    15.8876  -18.0598
            10  C1y C    15.8876  -16.6697
            11  C1x C    17.2097  -18.4894
            12  C1x C    18.0268  -17.3648
            13  N1y N    17.2097  -16.2401
            14  C1a C    17.2309  -14.5846
            15  N5x N    13.4799  -13.8895
            16  C8x C    12.2761  -14.5846
            17  C8y C    12.2761  -15.9746
            18  C8x C    13.4799  -16.6697
            19  C8y C    14.6837  -15.9746
            20  C8x C    14.6837  -14.5846
            21  C3b C    11.0721  -16.6697
            22  C3a C     9.8604  -17.3694
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9     9  11 1
            10   11  12 1
            11   12  13 1
            12   10  13 1
            13   13  14 1
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   15  20 2
            20   17  21 1
            21   10  19 1 #Up
            22   21  22 3
///
ENTRY       D02840                      Drug
NAME        Altrenogest (USAN/INN)
FORMULA     C21H26O2
EXACT_MASS  310.1933
MOL_WEIGHT  310.4299
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
EFFICACY    Estuary inducer (veterinary)
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 850-52-2
            PubChem: 17396997
            ChEBI: 191255
            LigandBox: D02840
            NIKKAJI: J71.378C
ATOM        23
            1   C1z C    31.2268  -14.6887
            2   O1a O    31.2268  -13.2963
            3   C1b C    32.4104  -13.9925
            4   C2b C    33.5940  -14.6887
            5   C2a C    34.7776  -13.9925
            6   C1z C    30.0432  -15.3154
            7   C1y C    30.0432  -16.7078
            8   C1x C    32.4104  -16.7078
            9   C1x C    32.4104  -15.3154
            10  C1x C    24.1252  -17.3345
            11  C5x C    24.1252  -18.7269
            12  C2x C    25.3088  -19.4232
            13  C1x C    25.3088  -16.7078
            14  C2y C    26.4924  -17.3345
            15  C2y C    26.4924  -18.7269
            16  C1x C    27.6760  -19.4232
            17  C1x C    28.8596  -18.7269
            18  C2y C    27.6760  -16.7078
            19  C1y C    28.8596  -17.4041
            20  C2x C    28.9292  -14.6887
            21  C2x C    27.6756  -15.3154
            22  C1a C    30.0432  -13.9925
            23  O5x O    22.9416  -19.4232
BOND        26
            1     1   3 1 #Down
            2    10  11 1
            3    11  12 1
            4    12  15 2
            5    14  13 1
            6    13  10 1
            7     3   4 1
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  19 1
            12   18  14 2
            13    1   2 1 #Up
            14    4   5 2
            15   18  19 1
            16   19   7 1
            17    6  20 1
            18   20  21 2
            19    6   7 1
            20    6  22 1 #Up
            21    8   9 1
            22    9   1 1
            23    1   6 1
            24    7   8 1
            25   11  23 2
            26   21  18 1
///
ENTRY       D02841                      Drug
NAME        Altretamine (USP/INN);
            Hexalen (TN)
FORMULA     C9H18N6
EXACT_MASS  210.1593
MOL_WEIGHT  210.2794
REMARK      ATC code: L01XX03
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Ovarian cancer [DS:H00027]
INTERACTION  
DBLINKS     CAS: 645-05-6
            PubChem: 17396998
            LigandBox: D02841
            NIKKAJI: J7.067J
ATOM        15
            1   C8y C    23.5900  -15.4000
            2   N5x N    23.5900  -16.8000
            3   C8y C    24.7800  -17.5000
            4   N5x N    26.0400  -16.8000
            5   C8y C    26.0400  -15.4000
            6   N5x N    24.7800  -14.7000
            7   N1c N    27.2300  -14.7000
            8   C1a C    27.2300  -13.3000
            9   C1a C    28.4200  -15.4000
            10  N1c N    24.7800  -18.9000
            11  C1a C    26.0400  -19.6000
            12  C1a C    23.5900  -19.6000
            13  N1c N    22.4000  -14.7000
            14  C1a C    21.1400  -15.4000
            15  C1a C    22.4000  -13.3000
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    3  10 1
            11   10  11 1
            12   10  12 1
            13    1  13 1
            14   13  14 1
            15   13  15 1
///
ENTRY       D02842                      Drug
NAME        Alum, ammonium (USP)
FORMULA     2SO4. 12H2O. Al. NH4
EXACT_MASS  453.0461
MOL_WEIGHT  453.3286
REMARK      ATC code: S01XA07
            Chemical structure group: DG01150
            Product (DG01150): D01724<JP>
EFFICACY    Astringent (topical)
DBLINKS     CAS: 7784-26-1
            PubChem: 17396999
            ChEBI: 185255
            LigandBox: D02842
            NIKKAJI: J2.515.932B
ATOM        24
            1   S4a S    22.3300  -16.7300
            2   O1d O    22.3300  -15.3300
            3   O1d O    22.3300  -18.1300
            4   O1d O    23.7300  -16.7300 #-
            5   O1d O    20.9300  -16.7300 #-
            6   N0  N    27.3785  -15.7415 #+
            7   Z   Al   27.3000  -13.7900 #3+
            8   O0  O    28.9100  -18.2700
            9   S4a S    22.3300  -16.7300
            10  O1d O    22.3300  -18.1300
            11  O1d O    23.7300  -16.7300 #-
            12  O1d O    20.9300  -16.7300 #-
            13  O1d O    22.3300  -15.3300
            14  O0  O    28.9100  -18.2700
            15  O0  O    28.9100  -18.2700
            16  O0  O    28.9100  -18.2700
            17  O0  O    28.9100  -18.2700
            18  O0  O    28.9100  -18.2700
            19  O0  O    28.9100  -18.2700
            20  O0  O    28.9100  -18.2700
            21  O0  O    28.9100  -18.2700
            22  O0  O    28.9100  -18.2700
            23  O0  O    28.9100  -18.2700
            24  O0  O    28.9100  -18.2700
BOND        8
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     9  10 2
            6     9  11 1
            7     9  12 1
            8     9  13 2
BRACKET     1    19.6700  -19.0400   19.6700  -14.2800
            1    24.8500  -14.2800   24.8500  -19.0400
            1  2
  ORIGINAL  1    1   3   4   5   2
  REPEAT    1    9  10  11  12  13
            2    27.0200  -19.1100   27.0200  -17.2900
            2    29.6100  -17.2900   29.6100  -19.1100
            2  12
  ORIGINAL  2    8
  REPEAT    2   14  15  16  17  18  19  20  21  22  23  24
///
ENTRY       D02843                      Drug
NAME        Aluminum acetate (USP)
FORMULA     C6H9AlO6
EXACT_MASS  204.0215
MOL_WEIGHT  204.1136
EFFICACY    Astringent
DBLINKS     CAS: 139-12-8
            PubChem: 17397000
            NIKKAJI: J5.641C
ATOM        13
            1   C1a C    14.9100  -15.7500
            2   C7a C    16.1224  -15.0500
            3   O7a O    17.3349  -15.7500
            4   Z   Al   18.8973  -14.7000
            5   O7a O    20.5297  -15.7500
            6   O6a O    16.1224  -13.6500
            7   O7a O    18.8973  -12.9500
            8   C7a C    20.5297  -17.1500
            9   C1a C    21.7422  -17.8500
            10  O6a O    19.3173  -17.8500
            11  O6a O    21.3222  -13.0200
            12  C7a C    20.1097  -12.2500
            13  C1a C    20.1097  -10.8500
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10   11  12 2
            11   12   7 1
            12   12  13 1
///
ENTRY       D02844                      Drug
NAME        Aluminum carbonate, basic (USAN);
            Basaljel (TN)
FORMULA     (CO3)3. 2Al
EXACT_MASS  233.9173
MOL_WEIGHT  233.9898
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 53547-27-6
            PubChem: 17397001
            LigandBox: D02844
ATOM        14
            1   Z   Al    7.1400  -11.4100 #3+
            2   O6a O    11.5724  -12.4600 #-
            3   C6a C    12.7849  -11.7600
            4   O6a O    13.9973  -12.4600 #-
            5   O6a O    12.7849  -10.3602
            6   Z   Al    7.1400  -11.4100 #3+
            7   O6a O    11.5724  -12.4600 #-
            8   C6a C    12.7849  -11.7600
            9   O6a O    13.9973  -12.4600 #-
            10  O6a O    12.7849  -10.3602
            11  O6a O    11.5724  -12.4600 #-
            12  C6a C    12.7849  -11.7600
            13  O6a O    13.9973  -12.4600 #-
            14  O6a O    12.7849  -10.3602
BOND        9
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     7   8 1
            5     8   9 1
            6     8  10 2
            7    11  12 1
            8    12  13 1
            9    12  14 2
BRACKET     1     6.3000  -12.3200    6.3000  -10.3600
            1     8.7500  -10.3600    8.7500  -12.3200
            1  2
  ORIGINAL  1    1
  REPEAT    1    6
            2    10.7100  -13.2300   10.7100   -9.6600
            2    15.0500   -9.6600   15.0500  -13.2300
            2  3
  ORIGINAL  2    2   3   4   5
  REPEAT    2    7   8   9  10  11  12  13  14
///
ENTRY       D02845                      Drug
NAME        Aluminum chloride (USP);
            Aluminium chloride hexahydrate;
            Lumicain (TN)
FORMULA     AlCl3. 6H2O
EXACT_MASS  239.9515
MOL_WEIGHT  241.4322
REMARK      ATC code: D10AX01
            Product (mixture): D04881<JP>
EFFICACY    Astringent (topical)
DBLINKS     CAS: 7784-13-6
            PubChem: 17397002
            NIKKAJI: J1.578.586A
ATOM        10
            1   Z   Al   20.1600  -16.8000
            2   X   Cl   20.1600  -15.4000
            3   X   Cl   18.9700  -17.5000
            4   X   Cl   21.4200  -17.5000
            5   O0  O    26.1100  -16.2400
            6   O0  O    26.1100  -16.2400
            7   O0  O    26.1100  -16.2400
            8   O0  O    26.1100  -16.2400
            9   O0  O    26.1100  -16.2400
            10  O0  O    26.1100  -16.2400
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
BRACKET     1    24.4300  -17.4300   24.4300  -15.4000
            1    26.8100  -15.4000   26.8100  -17.4300
            1  6
  ORIGINAL  1    5
  REPEAT    1    6   7   8   9  10
///
ENTRY       D02846                      Drug
NAME        Cinalukast (USAN/INN)
FORMULA     C23H28N2O3S
EXACT_MASS  412.1821
MOL_WEIGHT  412.545
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 128312-51-6
            PubChem: 17397003
            ChEBI: 126598
            LigandBox: D02846
ATOM        29
            1   C8x C    24.7100  -15.0500
            2   C8y C    24.7100  -16.4500
            3   C8x C    25.9000  -17.1500
            4   C8y C    27.1600  -16.4500
            5   C8x C    27.1600  -15.0500
            6   C8x C    25.9000  -14.3500
            7   N1b N    28.3500  -17.1500
            8   C5a C    29.6100  -16.4500
            9   C1b C    30.8000  -17.1500
            10  C1d C    31.9900  -16.4500
            11  C6a C    33.2500  -17.1500
            12  O6a O    34.4400  -16.4500
            13  C2b C    23.5200  -17.1500
            14  C2b C    22.2600  -16.4500
            15  C8y C    21.0700  -17.1500
            16  O5a O    29.6100  -15.0500
            17  O6a O    33.2500  -18.5500
            18  C1b C    33.2500  -15.7500
            19  C1a C    33.2500  -14.3500
            20  C1b C    30.8000  -15.7500
            21  C1a C    30.8000  -14.3500
            22  C8x C    19.2500  -18.4800
            23  S2x S    20.6500  -18.4800
            24  N5x N    19.9500  -16.3100
            25  C8y C    18.8300  -17.1500
            26  C1y C    17.4970  -16.7220
            27  C1x C    16.8610  -15.4843
            28  C1x C    15.6234  -16.1203
            29  C1x C    16.2594  -17.3580
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    2  13 1
            14   13  14 2
            15   14  15 1
            16    8  16 2
            17   11  17 2
            18   10  18 1
            19   18  19 1
            20   10  20 1
            21   20  21 1
            22   22  23 1
            23   23  15 1
            24   15  24 2
            25   24  25 1
            26   22  25 2
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   26  29 1
///
ENTRY       D02847                      Drug
NAME        Ontazolast (USAN/INN)
FORMULA     C21H25N3O
EXACT_MASS  335.1998
MOL_WEIGHT  335.4427
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
COMMENT     leukotriene biosynthesis inhibitor
DBLINKS     CAS: 147432-77-7
            PubChem: 17397004
            LigandBox: D02847
            NIKKAJI: J550.699I
ATOM        25
            1   C8y C    15.5400  -16.8700
            2   C8x C    15.5400  -15.4700
            3   C8x C    16.7300  -14.7700
            4   C8y C    17.9900  -15.4700
            5   C8y C    17.9900  -16.8700
            6   C8x C    16.7300  -17.5700
            7   O2x O    19.3200  -15.0500
            8   C8y C    20.0900  -16.1700
            9   N5x N    19.3200  -17.2900
            10  N1b N    21.4900  -16.1700
            11  C1a C    14.3247  -17.5651
            12  C1c C    22.1900  -14.9576
            13  C1b C    23.5898  -14.9576
            14  C1y C    24.2803  -13.7620
            15  C8y C    21.4996  -13.7621
            16  N5x N    22.1851  -12.5747
            17  C8x C    21.4850  -11.3623
            18  C8x C    20.0850  -11.3624
            19  C8x C    19.3996  -12.5497
            20  C8x C    20.0996  -13.7621
            21  C1x C    25.6897  -13.7620
            22  C1x C    26.3897  -12.5495
            23  C1x C    25.6897  -11.3371
            24  C1x C    24.2802  -11.3371
            25  C1x C    23.5802  -12.5496
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 1 #Down
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   14  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   14  25 1
///
ENTRY       D02848                      Drug
NAME        Pobilukast edamine (USAN)
FORMULA     C26H34O5S. C2H8N2. H2O
EXACT_MASS  536.292
MOL_WEIGHT  536.7238
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 137232-03-2
            PubChem: 17397005
            LigandBox: D02848
ATOM        37
            1   C8x C     7.3285  -24.5585
            2   C8x C     7.3285  -25.9624
            3   C8x C     8.5444  -26.6645
            4   C8x C     9.7604  -25.9624
            5   C8y C     9.7604  -24.5585
            6   C8y C     8.5444  -23.8565
            7   C1b C    11.0014  -23.8565
            8   C1b C    12.2175  -24.5585
            9   C1b C    13.4334  -23.8565
            10  C1b C    14.6492  -24.5585
            11  C1b C    15.8652  -23.8565
            12  C1b C    17.0812  -24.5585
            13  C1b C    18.2971  -23.8565
            14  C1b C    19.5002  -24.5512
            15  C8y C    20.6929  -23.8625
            16  C8x C    21.8867  -24.5519
            17  C8x C    23.1028  -23.8499
            18  C8x C    23.1029  -22.4459
            19  C8x C    21.9090  -21.7565
            20  C8x C    20.6930  -22.4584
            21  C1c C     8.5444  -22.4524
            22  C1c C     7.3116  -21.7407
            23  O1a O     6.1042  -22.4377
            24  C6a C     7.3118  -20.3464
            25  S2a S     9.7433  -21.7600
            26  C1b C     9.7433  -20.3559
            27  C1b C    10.9422  -19.6635
            28  C6a C    10.9422  -18.2594
            29  O6a O    12.1408  -17.5668
            30  O6a O     9.6928  -17.5383
            31  O6a O     6.1084  -19.6513
            32  O6a O     8.4932  -19.6650
            33  N1a N    24.3294  -19.2377
            34  C1b C    25.5454  -18.5356
            35  C1b C    26.7614  -19.2377
            36  N1a N    27.9773  -18.5356
            37  O0  O    27.2297  -23.2399
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    6  21 1
            23   21  22 1
            24   22  23 1 #Up
            25   22  24 1
            26   21  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   24  31 1
            33   24  32 2
            34   33  34 1
            35   34  35 1
            36   35  36 1
///
ENTRY       D02849                      Drug
NAME        Ritolukast (USAN/INN)
FORMULA     C17H13F3N2O3S
EXACT_MASS  382.0599
MOL_WEIGHT  382.3569
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 111974-60-8
            PubChem: 17397006
            LigandBox: D02849
            NIKKAJI: J380.209D
ATOM        26
            1   C8x C    22.3300  -15.4700
            2   C8x C    22.3300  -14.0700
            3   C8x C    23.5200  -13.3700
            4   C8y C    24.7800  -14.0700
            5   C8y C    24.7800  -15.4700
            6   C8x C    23.5200  -16.1700
            7   C8x C    25.9700  -13.3700
            8   C8x C    27.1600  -14.0700
            9   C8y C    27.1600  -15.4700
            10  N5x N    25.9700  -16.1700
            11  C1b C    28.3724  -16.1700
            12  O2a O    29.5849  -15.4700
            13  C8y C    30.7973  -16.1700
            14  C8x C    30.7973  -17.5700
            15  C8x C    32.0097  -18.2700
            16  C8x C    33.2222  -17.5700
            17  C8y C    33.2222  -16.1700
            18  C8x C    32.0097  -15.4700
            19  N1b N    34.4553  -15.4578
            20  S4a S    35.6615  -16.1540
            21  C1d C    36.8433  -15.4715
            22  O3c O    34.6716  -17.1440
            23  O3c O    36.6515  -17.1440
            24  X   F    35.8534  -14.4816
            25  X   F    37.8333  -16.4615
            26  X   F    37.8333  -14.4816
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   20  23 2
            26   21  24 1
            27   21  25 1
            28   21  26 1
///
ENTRY       D02850                      Drug
NAME        Sulukast (USAN/INN)
FORMULA     C25H36N4O3S
EXACT_MASS  472.2508
MOL_WEIGHT  472.6433
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
COMMENT     Leukotriene analog
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 98116-53-1
            PubChem: 17397007
            ChEBI: 177556
            LigandBox: D02850
            NIKKAJI: J356.362F
ATOM        33
            1   C8x C    21.6300  -16.9400
            2   C8y C    21.6300  -18.3400
            3   C8x C    22.8424  -19.0400
            4   C8y C    24.0549  -18.3400
            5   C8x C    24.0549  -16.9400
            6   C8x C    22.8424  -16.2400
            7   C8y C    20.4176  -19.0400
            8   C1c C    25.2860  -19.0510
            9   N5x N    19.1574  -18.4788
            10  N5x N    18.2343  -19.5039
            11  N5x N    18.9239  -20.6986
            12  N4x N    20.2732  -20.4119
            13  C1c C    26.4824  -18.3400
            14  C2b C    27.6949  -19.0400
            15  C2b C    28.9073  -18.3400
            16  C2b C    30.1197  -19.0400
            17  O1a O    25.2945  -20.4398
            18  S2a S    26.4736  -16.9401
            19  C1b C    27.6715  -16.2383
            20  C1b C    28.8727  -16.9219
            21  C6a C    30.0485  -16.2333
            22  O6a O    31.2541  -16.9195
            23  O6a O    30.0398  -14.8400
            24  C2b C    31.5197  -19.0400
            25  C1b C    32.7124  -18.3400
            26  C1b C    33.9249  -19.0400
            27  C1b C    35.1373  -18.3400
            28  C1b C    36.3497  -19.0400
            29  C1b C    37.5622  -18.3400
            30  C1b C    38.7746  -19.0400
            31  C1b C    39.9870  -18.3400
            32  C1b C    41.1995  -19.0400
            33  C1a C    42.4119  -18.3400
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    8  17 1 #Up
            19   13  18 1 #Down
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   16  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
///
ENTRY       D02851                      Drug
NAME        Tomelukast (USAN/INN)
FORMULA     C16H22N4O3
EXACT_MASS  318.1692
MOL_WEIGHT  318.3709
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 88107-10-2
            PubChem: 17397008
            ChEBI: 75310
            LigandBox: D02851
            NIKKAJI: J22.986E
ATOM        23
            1   C8y C    26.9500  -17.4300
            2   C8x C    26.9500  -16.0300
            3   C8x C    28.1400  -15.3300
            4   C8y C    29.3300  -16.0300
            5   C8y C    29.3300  -17.4300
            6   C8y C    28.1400  -18.1300
            7   O2a O    30.5900  -15.3300
            8   C1b C    31.7800  -16.0300
            9   C1b C    32.9700  -15.3300
            10  C1b C    34.2300  -16.0300
            11  C1b C    35.4200  -15.3300
            12  C8y C    36.6100  -16.0300
            13  N4x N    37.9400  -15.6100
            14  N5x N    38.7800  -16.8000
            15  N5x N    37.9400  -17.9200
            16  N5x N    36.6100  -17.4300
            17  C1b C    30.5900  -18.1300
            18  C1b C    31.7800  -17.4300
            19  C1a C    32.9700  -18.1300
            20  O1a O    28.1400  -19.5300
            21  C5a C    25.6900  -18.1300
            22  C1a C    24.5000  -17.4300
            23  O5a O    25.6900  -19.5300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
            18    5  17 1
            19   17  18 1
            20   18  19 1
            21    6  20 1
            22    1  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D02852                      Drug
NAME        Aluminum chlorohydrate (USP);
            Aluminum chlorhydroxide;
            Aluminum hydroxychloride
FORMULA     Aly(OH)3y-zClz. H2O
REMARK      ATC code: D09AA08 M05BX02
            Chemical structure group: DG00431
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397009
///
ENTRY       D02853                      Drug
NAME        Aluminum chlorohydrex (USAN)
EFFICACY    Astringent (topical)
DBLINKS     CAS: 53026-85-0
            PubChem: 17397010
///
ENTRY       D02854                      Drug
NAME        Aluminum chlorohydrex polyethylene glycol (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397011
///
ENTRY       D02855                      Drug
NAME        Aluminum chlorohydrex propylene glycol (USP)
EFFICACY    Anhidrotic
DBLINKS     CAS: 53026-85-0
            PubChem: 17397012
///
ENTRY       D02856                      Drug
NAME        Aluminum dichlorohydrate (USP)
FORMULA     Aly(OH)3y-zClz. nH2O
REMARK      ATC code: D09AA08 M05BX02
            Chemical structure group: DG00431
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397013
///
ENTRY       D02857                      Drug
NAME        Aluminum dichlorohydrex polyethylene glycol (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397014
///
ENTRY       D02858                      Drug
NAME        Aluminum dichlorohydrex propylene glycol (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397015
///
ENTRY       D02860                      Drug
NAME        Limaprost alfadex (JP18);
            Opalmon (TN)
FORMULA     (C36H60O30)x. C22H36O5
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
REMARK      Therapeutic category: 2190
            Chemical structure group: DG01271
            Product (DG01271): D02860<JP>
EFFICACY    Vasodilator, Prostaglandin E1 receptor agonist
COMMENT     Prostaglandin E1 derivative
TARGET      PTGER1 [HSA:5731] [KO:K04258]
INTERACTION  
DBLINKS     CAS: 88852-12-4
            PubChem: 17397017
            LigandBox: D02860
            NIKKAJI: J421.493E
ATOM        93
            1   C1y C     7.8056  -15.5840
            2   C1y C     7.8056  -14.1803
            3   C5x C     6.4721  -13.7592
            4   C1x C     5.6299  -14.8821
            5   C1y C     6.4721  -16.0051
            6   O5x O     6.0510  -12.4258
            7   O1a O     6.0510  -17.3385
            8   C1b C     8.9987  -13.4785
            9   C1b C    10.2620  -14.1803
            10  C1b C    11.4551  -13.4785
            11  C1b C    12.6482  -14.1803
            12  C2b C    13.9114  -13.4785
            13  C2b C    15.1045  -14.1803
            14  C6a C    16.2976  -13.4785
            15  O6a O    17.5609  -14.1803
            16  C2b C     8.9987  -16.2858
            17  C2b C    10.2620  -15.5840
            18  C1c C    11.4551  -16.2858
            19  C1b C    12.6482  -15.5840
            20  C1c C    13.9114  -16.2858
            21  C1b C    15.1045  -15.5840
            22  C1b C    16.2976  -16.2858
            23  C1b C    17.5609  -15.5840
            24  C1a C    18.7540  -16.2858
            25  O6a O    16.2976  -12.0748
            26  O1a O    11.4551  -17.6894
            27  C1a C    13.9114  -17.6894
            28  C1y C    35.0700  -11.9700
            29  C1y C    33.7400  -11.9700
            30  O2x O    33.0400  -13.1600
            31  C1y C    33.7400  -14.2800
            32  C1y C    35.0700  -14.2800
            33  C1y C    35.7700  -13.0900
            34  O2x O    33.7400  -17.0100
            35  C1y C    35.0700  -17.0100
            36  O2a O    35.7700  -15.6100
            37  C1y C    33.0400  -18.2000
            38  C1y C    33.7400  -19.3900
            39  C1y C    35.0700  -19.3900
            40  C1y C    35.7700  -18.2000
            41  O1a O    37.1000  -13.0900
            42  O1a O    35.7700  -20.5800
            43  O1a O    35.7700  -10.7800
            44  O1a O    37.1000  -18.2000
            45  O2a O    33.0400  -10.7800
            46  C1y C    31.2200  -10.7800
            47  C1y C    30.4500  -11.9700
            48  O2x O    30.5200  -19.3900
            49  C1y C    31.2200  -20.5800
            50  O2a O    33.1100  -20.5800
            51  C1y C    30.4500   -9.5900
            52  C1y C    29.1200   -9.5900
            53  C1y C    28.4200  -10.7800
            54  O2x O    29.1200  -11.9700
            55  C1y C    29.1900  -19.3900
            56  C1y C    28.4900  -20.5800
            57  C1y C    29.1900  -21.7700
            58  C1y C    30.5200  -21.7700
            59  O1a O    31.2200  -22.9600
            60  O1a O    28.4200   -8.4000
            61  O1a O    31.1500   -8.4000
            62  O2a O    26.6000  -10.7800
            63  O1a O    28.4900  -22.9600
            64  O2a O    26.6700  -20.5800
            65  O2x O    26.6700  -18.2700
            66  C1y C    26.0400  -19.4600
            67  C1y C    26.0400  -11.9700
            68  C1y C    26.6700  -13.1600
            69  C1y C    24.6400  -11.9700
            70  C1y C    24.0100  -13.1600
            71  C1y C    24.6400  -14.3500
            72  O2x O    26.0400  -14.3500
            73  C1y C    26.0400  -17.0800
            74  C1y C    24.6400  -17.0800
            75  C1y C    24.0100  -18.2700
            76  C1y C    24.6400  -19.4600
            77  O1a O    24.0100  -10.7800
            78  O2a O    23.9400  -15.7500
            79  O1a O    22.6100  -18.2700
            80  O1a O    22.6100  -13.1600
            81  O1a O    24.0100  -20.6500
            82  C1b C    28.4200  -18.2000
            83  C1b C    26.7400  -15.8900
            84  C1b C    28.0000  -13.1600
            85  C1b C    31.1500  -13.1600
            86  C1b C    33.0400  -15.5400
            87  C1b C    31.6400  -18.2000
            88  O1a O    29.1900  -17.1500
            89  O1a O    28.1400  -15.8900
            90  O1a O    28.7000  -14.3500
            91  O1a O    30.8000  -14.5600
            92  O1a O    31.7100  -15.6100
            93  O1a O    30.9400  -16.9400
BOND        99
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16    1  16 1 #Up
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   14  25 2
            26   18  26 1 #Down
            27   20  27 1 #Down
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   28  33 1
            34   34  35 1
            35   35  36 1 #Down
            36   32  36 1 #Down
            37   34  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   35  40 1
            42   33  41 1 #Up
            43   39  42 1 #Up
            44   28  43 1 #Down
            45   40  44 1 #Down
            46   29  45 1 #Down
            47   46  45 1 #Down
            48   46  47 1
            49   49  48 1
            50   49  50 1 #Down
            51   38  50 1 #Down
            52   46  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   47  54 1
            57   48  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   49  58 1
            62   58  59 1 #Down
            63   52  60 1 #Down
            64   51  61 1 #Up
            65   53  62 1 #Down
            66   57  63 1 #Up
            67   56  64 1 #Down
            68   65  66 1
            69   66  64 1 #Down
            70   67  62 1 #Down
            71   67  68 1
            72   67  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   68  72 1
            77   65  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   66  76 1
            82   69  77 1 #Up
            83   71  78 1 #Down
            84   74  78 1 #Down
            85   75  79 1 #Up
            86   70  80 1 #Down
            87   76  81 1 #Down
            88   55  82 1 #Up
            89   73  83 1 #Up
            90   68  84 1 #Up
            91   47  85 1 #Up
            92   31  86 1 #Up
            93   37  87 1 #Up
            94   82  88 1
            95   83  89 1
            96   84  90 1
            97   85  91 1
            98   86  92 1
            99   87  93 1
BRACKET     1    21.0000  -22.5400   21.0000   -7.4200
            1    38.0800   -7.4200   38.0800  -22.5400
            1  x
  ORIGINAL  1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
            1   76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91
            1   92  93
  REPEAT    1 
///
ENTRY       D02861                      Drug
NAME        Indinavir sulfate ethanolate (JAN);
            Crixivan (TN)
FORMULA     C36H47N5O4. H2SO4. C2H6O
EXACT_MASS  757.372
MOL_WEIGHT  757.9364
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J05AE02
            Chemical structure group: DG00654
            Product (DG00654): D00897<US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     PubChem: 17397018
            LigandBox: D02861
ATOM        53
            1   C8y C    17.8500  -17.7100
            2   C1y C    18.9000  -16.7300
            3   C8y C    16.6600  -17.0100
            4   C8x C    17.8500  -19.1100
            5   C1y C    18.3400  -15.4000
            6   N1b N    20.0900  -17.5000
            7   C1x C    16.9400  -15.5400
            8   C8x C    15.4700  -17.7100
            9   C8x C    16.6600  -19.8100
            10  O1a O    19.0400  -14.2100
            11  C5a C    21.4200  -16.7300
            12  C8x C    15.4700  -19.1100
            13  C1c C    22.6100  -17.4300
            14  O5a O    21.4200  -15.2600
            15  C1b C    22.6100  -18.8300
            16  C1b C    23.8700  -16.7300
            17  C8y C    21.4200  -19.5300
            18  C1c C    25.0600  -17.4300
            19  C8x C    21.4200  -20.9300
            20  C8x C    20.2300  -18.8300
            21  C1b C    26.2500  -16.7300
            22  O1a O    25.0600  -18.8300
            23  C8x C    20.2300  -21.6300
            24  C8x C    19.0400  -19.5300
            25  N1y N    27.5100  -17.4300
            26  C8x C    19.0400  -20.9300
            27  C1y C    28.7000  -16.7300
            28  C1x C    27.5100  -18.8300
            29  C1x C    29.8900  -17.4300
            30  C5a C    28.7000  -15.2600
            31  C1x C    28.7000  -19.5300
            32  N1y N    29.8900  -18.8300
            33  N1b N    29.8900  -14.5600
            34  O5a O    27.5100  -14.5600
            35  C1b C    31.1500  -19.5300
            36  C1d C    31.1500  -15.2600
            37  C8y C    32.3400  -18.8300
            38  C1a C    32.4100  -16.0300
            39  C1a C    30.5200  -16.2400
            40  C1a C    31.7800  -14.0700
            41  C8x C    32.3400  -17.4300
            42  C8x C    33.5300  -19.5300
            43  C8x C    33.5300  -16.7300
            44  N5x N    34.7900  -18.8300
            45  C8x C    34.7900  -17.4300
            46  S4a S    24.2900  -22.8900
            47  O1d O    22.8900  -22.8900
            48  O1d O    25.6900  -22.8900
            49  O1d O    24.2900  -21.4900
            50  O1d O    24.2900  -24.2900
            51  C1a C    17.0100  -22.8900
            52  C1b C    18.2700  -22.1900
            53  O1a O    19.4600  -22.8900
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Up
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2
            54   51  52 1
            55   52  53 1
///
ENTRY       D02862                      Drug
NAME        Aluminum phosphate (USP);
            Phosphaljel (TN)
FORMULA     PO4. Al
EXACT_MASS  121.935
MOL_WEIGHT  121.9529
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      ATC code: A02AB03
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 7784-30-7
            PubChem: 17397019
            LigandBox: D02862
            NIKKAJI: J96.059D
ATOM        6
            1   P1b P     5.6000   -7.7700
            2   O1c O     5.6000   -6.3700
            3   O1c O     4.2000   -7.7700 #-
            4   O1c O     7.0000   -7.7700 #-
            5   O1c O     5.6000   -9.1700 #-
            6   Z   Al    9.7300   -7.7700 #3+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       D02863                      Drug
NAME        Aluminum sesquichlorohydrate (USP)
FORMULA     Aly(OH)3y-zClz. H2O
REMARK      ATC code: D09AA08 M05BX02
            Chemical structure group: DG00431
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397020
///
ENTRY       D02864                      Drug
NAME        Aluminum sesquichlorohydrex polyethylene glycol (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397021
///
ENTRY       D02865                      Drug
NAME        Aluminum sesquichlorohydrex propylene glycol (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397022
///
ENTRY       D02866                      Drug
NAME        Aluminum subacetate (USP)
FORMULA     C4H7AlO5
EXACT_MASS  162.0109
MOL_WEIGHT  162.0769
EFFICACY    Astringent
DBLINKS     CAS: 142-03-0
            PubChem: 17397023
            NIKKAJI: J193.633F
ATOM        10
            1   O1a O    23.8000  -17.7800
            2   Z   Al   25.2700  -16.8000
            3   O7a O    26.8100  -17.7800
            4   O7a O    25.2700  -15.1900
            5   C7a C    26.8100  -19.0400
            6   C1a C    27.9300  -19.6700
            7   O6a O    25.6900  -19.6700
            8   O6a O    27.5100  -15.2600
            9   C7a C    26.3900  -14.4900
            10  C1a C    26.3900  -13.2300
BOND        9
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     5   7 2
            7     8   9 2
            8     9   4 1
            9     9  10 1
///
ENTRY       D02867                      Drug
NAME        Fosamprenavir calcium hydrate (JAN);
            Lexiva (TN)
FORMULA     C25H34N3O9PS. Ca. xH2O
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AE07
            Chemical structure group: DG00656
            Product (DG00656): D02867<JP> D03835<US>
EFFICACY    Antiviral, HIV protease inhibitor
COMMENT     Active form of prodrug: Amprenavir [DR:D00894]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     PubChem: 17397024
            LigandBox: D02867
ATOM        41
            1   O0  O    23.4177  -18.9171
            2   Z   Ca    7.9800  -25.9700 #2+
            3   N1c N    16.1000  -22.0500
            4   C1b C    14.9800  -21.3500
            5   S4a S    17.6400  -21.3500
            6   C1c C    13.7900  -22.0500
            7   C8y C    19.0400  -22.0500
            8   C1c C    12.6000  -21.3500
            9   N1b N    11.4800  -22.0500
            10  C7a C    10.2900  -21.3500
            11  O7a O     9.1000  -22.0500
            12  O6a O    10.2900  -20.0200
            13  C1y C     7.9100  -21.4200
            14  C8x C    19.0400  -23.4500
            15  C8x C    20.2300  -24.0800
            16  C8y C    21.3500  -23.4500
            17  C8x C    21.3500  -22.0500
            18  C8x C    20.2300  -21.3500
            19  N1a N    22.6100  -24.1500
            20  O2b O    13.7900  -24.0800
            21  P1b P    12.6000  -24.8500
            22  O1c O    11.0600  -25.6200 #-
            23  O3c O    16.6600  -20.4400
            24  O3c O    18.5500  -20.4400
            25  O1c O    13.3000  -26.0400 #-
            26  O1c O    11.9000  -23.6600
            27  C1x C     7.9100  -20.0900
            28  C1x C     6.6500  -21.8400
            29  C1x C     5.8100  -20.7900
            30  O2x O     6.6500  -19.6700
            31  C1b C    16.1000  -23.4500
            32  C1c C    17.2900  -24.2200
            33  C1a C    18.5500  -23.5200
            34  C1a C    17.2900  -25.5500
            35  C1b C    12.6000  -19.9500
            36  C8y C    13.7900  -19.2500
            37  C8x C    15.0500  -19.9500
            38  C8x C    16.2400  -19.1800
            39  C8x C    16.2400  -17.7800
            40  C8x C    14.9800  -17.0800
            41  C8x C    13.7900  -17.8500
BOND        41
            1     3   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10   13  11 1 #Up
            11    7  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16    7  18 1
            17   16  19 1
            18    6  20 1 #Up
            19   20  21 1
            20   21  22 1
            21    5  23 2
            22    5  24 2
            23   21  25 1
            24   21  26 2
            25   13  27 1
            26   13  28 1
            27   28  29 1
            28   29  30 1
            29   27  30 1
            30    3  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    8  35 1 #Up
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   40  41 2
            41   36  41 1
BRACKET     1    21.2800  -19.8800   21.2800  -17.7800
            1    24.2200  -17.7800   24.2200  -19.8800
            1  x
  ORIGINAL  1    1
  REPEAT    1 
///
ENTRY       D02868                      Drug
NAME        Aluminum zirconium octachlorohydrate (USP)
EFFICACY    Anhidrotic
DBLINKS     CAS: 98106-55-9
            PubChem: 17397025
///
ENTRY       D02869                      Drug
NAME        Aluminum zirconium octachlorohydrex Gly (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397026
///
ENTRY       D02870                      Drug
NAME        Aluminum zirconium pentachlorohydrate (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397027
///
ENTRY       D02871                      Drug
NAME        Aluminum zirconium pentachlorohydrex Gly (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397028
///
ENTRY       D02872                      Drug
NAME        Aluminum zirconium tetrachlorohydrate (USP)
EFFICACY    Anhidrotic
DBLINKS     CAS: 57158-29-9
            PubChem: 17397029
///
ENTRY       D02873                      Drug
NAME        Aluminum zirconium tetrachlorohydrex Gly (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397030
///
ENTRY       D02874                      Drug
NAME        Aluminum zirconium trichlorohydrate (USP)
EFFICACY    Anhidrotic
DBLINKS     CAS: 98106-53-7
            PubChem: 17397031
///
ENTRY       D02875                      Drug
NAME        Aluminum zirconium trichlorohydrex Gly (USP)
EFFICACY    Anhidrotic
DBLINKS     PubChem: 17397032
///
ENTRY       D02876                      Drug
NAME        Alvameline maleate (USAN)
FORMULA     C9H15N5. C4H4O4
EXACT_MASS  309.1437
MOL_WEIGHT  309.3211
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
             DG01490  Muscarinic cholinergic receptor agonist
EFFICACY    Dementia therapeutic agent, Muscarinic acetylcholine receptor agonist/antagonist
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM2 [HSA:1129] [KO:K04130]
            CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 219581-36-9
            PubChem: 17397033
            LigandBox: D02876
ATOM        22
            1   C2b C    25.2513  -16.9630
            2   C2b C    23.5507  -16.9630
            3   C6a C    25.8891  -18.1677
            4   C6a C    22.9129  -18.1677
            5   O6a O    25.2513  -19.3015
            6   O6a O    27.2355  -18.1677
            7   O6a O    21.4957  -18.1677
            8   O6a O    23.5507  -19.3015
            9   N1y N    10.1500  -17.6400
            10  C1x C    10.1500  -19.0400
            11  C1x C    11.3400  -19.7400
            12  C2x C    12.6000  -19.0400
            13  C2y C    12.6000  -17.6400
            14  C1x C    11.3400  -16.9400
            15  C1a C     8.9600  -16.9400
            16  C8y C    13.7900  -16.9400
            17  N5x N    14.9100  -17.7800
            18  N4y N    16.0300  -16.9400
            19  N5x N    15.6100  -15.6100
            20  N5x N    14.2100  -15.6100
            21  C1b C    17.2200  -17.6400
            22  C1a C    18.4100  -16.9400
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13    9  14 1
            14    9  15 1
            15   13  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   16  20 1
            21   18  21 1
            22   21  22 1
///
ENTRY       D02877                      Drug
NAME        Alverine citrate (USAN)
FORMULA     C20H27N. C6H8O7
EXACT_MASS  473.2414
MOL_WEIGHT  473.5586
REMARK      ATC code: A03AX08
            Chemical structure group: DG00049
EFFICACY    Antispasmodic, Smooth muscle relaxant
DBLINKS     CAS: 5560-59-8
            PubChem: 17397034
            ChEBI: 53785
            LigandBox: D02877
            NIKKAJI: J244.710J
ATOM        34
            1   C8x C    18.8999  -17.7799
            2   C8y C    18.8999  -16.3799
            3   C8x C    17.6876  -15.6799
            4   C8x C    16.4751  -16.3799
            5   C8x C    16.4751  -17.7799
            6   C8x C    17.6876  -18.4799
            7   C1b C    20.1123  -15.6799
            8   C1b C    21.3248  -16.3799
            9   C1b C    22.5372  -15.6799
            10  N1c N    23.7496  -16.3799
            11  C1b C    24.9621  -15.6799
            12  C1b C    26.1745  -16.3799
            13  C1b C    27.3869  -15.6799
            14  C8y C    28.5994  -16.3799
            15  C1b C    23.7496  -17.7799
            16  C1a C    24.9621  -18.4799
            17  C8x C    28.5994  -17.7799
            18  C8x C    29.8118  -18.4799
            19  C8x C    31.0243  -17.7799
            20  C8x C    31.0243  -16.3799
            21  C8x C    29.8118  -15.6799
            22  C1d C    38.8564  -16.1344
            23  C1b C    37.6452  -16.8307
            24  C1b C    40.0677  -16.8247
            25  C6a C    39.5469  -14.9172
            26  O1a O    38.1483  -14.9172
            27  C6a C    36.4397  -16.1402
            28  C6a C    40.0560  -18.2234
            29  O6a O    38.8388  -13.7002
            30  O6a O    40.9513  -14.9172
            31  O6a O    35.2286  -16.8424
            32  O6a O    36.4980  -14.7418
            33  O6a O    41.2673  -18.9255
            34  O6a O    38.8388  -18.9196
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
            23   22  23 1
            24   22  24 1
            25   22  25 1
            26   22  26 1
            27   23  27 1
            28   24  28 1
            29   25  29 1
            30   25  30 2
            31   27  31 1
            32   27  32 2
            33   28  33 1
            34   28  34 2
///
ENTRY       D02878                      Drug
NAME        Alvimopan (USAN);
            Alvimopan dihydrate;
            Entereg (TN)
FORMULA     C25H32N2O4. 2H2O
EXACT_MASS  460.2573
MOL_WEIGHT  460.5631
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
            Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AH02
            Product: D02878<US>
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced bowel dysfunction, opioid-induced nausea and vomiting, postoperative ileus, idiopathic constipation, and irritable bowel syndrome
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 170098-38-1
            PubChem: 17397035
            LigandBox: D02878
ATOM        33
            1   O0  O    38.7802  -16.8251
            2   C1z C    23.1358  -16.4305
            3   C1y C    23.1358  -17.8140
            4   C1x C    24.3339  -18.5057
            5   N1y N    25.5321  -17.8140
            6   C1x C    25.5321  -16.4305
            7   C1x C    24.3339  -15.7387
            8   C1a C    21.9377  -18.5057
            9   C1b C    26.7302  -18.5057
            10  C1c C    27.9283  -17.8140
            11  C1b C    27.9283  -16.4305
            12  C5a C    29.1265  -18.5057
            13  N1b N    30.3246  -17.8140
            14  C1b C    31.5228  -18.5057
            15  C6a C    32.7210  -17.8140
            16  O5a O    29.1265  -19.8892
            17  O6a O    33.9191  -18.5057
            18  O6a O    32.7210  -16.4305
            19  C8x C    30.3246  -16.4305
            20  C8y C    29.1264  -15.7387
            21  C8x C    31.5228  -15.7387
            22  C8x C    31.5228  -14.3552
            23  C8x C    30.3245  -13.6635
            24  C8x C    29.1264  -14.3552
            25  C8y C    21.9574  -15.7502
            26  C8x C    21.9574  -14.3502
            27  C8x C    20.7450  -13.6502
            28  C8x C    19.5325  -14.3502
            29  C8y C    19.5326  -15.7503
            30  C8x C    20.7450  -16.4502
            31  O1a O    18.3183  -16.4513
            32  C1a C    23.1358  -15.0305
            33  O0  O    38.7802  -16.8251
BOND        33
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     9  10 1
            10   10  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  11 1 #Down
            15   12  16 2
            16   15  17 1
            17   15  18 2
            18   20  11 1
            19   20  19 2
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   20  24 1
            25    2  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   29  31 1
            33    2  32 1 #Up
BRACKET     1    36.5400  -17.6400   36.5400  -16.1000
            1    39.6200  -16.1000   39.6200  -17.6400
            1  2
  ORIGINAL  1    1
  REPEAT    1   33
///
ENTRY       D02879                      Drug
NAME        Alvircept sudotox (USAN/INN)
SEQUENCE    MKKVVLGKKG DTVELTCTAS QKKSIQFHWK NSNQIKILGN QGSFLTKGPS KLNDRADSRR
            SLWDQGNFPL IIKNLKIEDS DTYICEVEDQ KEEVQLLVFG LTANSDTHLL QGQSLTLTLE
            SPPGSSPSVQ CRSPRGKNIQ GGKTLSVSQL ELQDSGTWTC TVLQNQKKVE FKIDIVVLAH
            MAEEGGSLAA LTAHQACHLP LETFTRHRQP RGWEQLEQCG YPVQRLVALY LAARLSWNQV
            DQVIRNALAS PGSGGDLGEA IREQPEQARL ALTLAAAESE RFVRQGTGND EAGAANADVV
            SLTCPVAAGE CAGPADSGDA LLERNYPTGA EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ
            LEERGYVFVG YHGTFLEAAQ SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD
            ARGRIRNGAL LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE
            GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DYASQPGKPP
            REDLK
  TYPE      Peptide
EFFICACY    Antiviral
DBLINKS     CAS: 137487-62-8
            PubChem: 17397036
///
ENTRY       D02880                      Drug
NAME        Alvocidib hydrochloride (USAN)
FORMULA     C21H20ClNO5. HCl
EXACT_MASS  437.0797
MOL_WEIGHT  438.3011
CLASS       Antineoplastic
             DG03138  CDK inhibitor
REMARK      Chemical structure group: DG02041
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
TARGET      CDK1 [HSA:983] [KO:K02087]
            CDK2 [HSA:1017] [KO:K02206]
            CDK4 [HSA:1019] [KO:K02089]
            CDK6 [HSA:1021] [KO:K02091]
            CDK7 [HSA:1022] [KO:K02202]
DBLINKS     CAS: 131740-09-5
            PubChem: 17397037
            ChEBI: 90998
            LigandBox: D02880
ATOM        29
            1   C1y C    19.1053  -25.1000
            2   C1x C    20.3329  -24.3910
            3   C1x C    20.3327  -22.9927
            4   N1y N    19.1218  -22.2937
            5   C1x C    17.8941  -23.0027
            6   C1y C    17.8943  -24.4010
            7   C1a C    19.1217  -20.9050
            8   C8y C    20.3162  -27.1969
            9   C8y C    20.3162  -28.5952
            10  C8y C    21.5271  -29.2942
            11  C8x C    22.7380  -28.5952
            12  C8y C    22.7380  -27.1969
            13  O2x O    21.5271  -26.4978
            14  C8y C    23.9675  -26.4868
            15  C8x C    25.1712  -27.1815
            16  C8x C    26.3820  -26.4823
            17  C8x C    26.3820  -25.0841
            18  C8x C    25.1784  -24.3893
            19  C8y C    23.9674  -25.0885
            20  C8y C    19.1053  -26.4978
            21  C8y C    17.8943  -27.1969
            22  C8x C    17.8943  -28.5952
            23  C8y C    19.1053  -29.2942
            24  X   Cl   22.7495  -24.3853
            25  O1a O    16.6647  -26.4868
            26  O1a O    19.1053  -30.6923
            27  O5x O    21.5271  -30.6925
            28  O1a O    16.6892  -25.0972
            29  X   Cl   29.8941  -26.9872
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 1
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    8  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    9  23 1
            26   19  24 1
            27   21  25 1
            28   23  26 1
            29   10  27 2
            30    1  20 1 #Down
            31    6  28 1 #Down
///
ENTRY       D02881                      Drug
NAME        Amadinone acetate (USAN)
FORMULA     C22H27ClO4
EXACT_MASS  390.1598
MOL_WEIGHT  390.9004
EFFICACY    Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 22304-34-3
            PubChem: 17397038
            LigandBox: D02881
            NIKKAJI: J11.412J
ATOM        27
            1   C1z C    31.2393  -14.2918
            2   C5a C    31.2393  -12.8907
            3   O5a O    32.4302  -12.1901
            4   C1a C    30.0483  -12.1901
            5   O7a O    32.4302  -13.5912
            6   C7a C    33.6211  -14.2918
            7   C1a C    34.8120  -13.5912
            8   O6a O    33.6211  -15.6228
            9   C1z C    30.0483  -14.9222
            10  C1y C    30.0483  -16.3233
            11  C1x C    32.4302  -16.3233
            12  C1x C    32.4302  -14.9222
            13  C1x C    24.0937  -16.9538
            14  C5x C    24.0937  -18.3549
            15  C2x C    25.2846  -19.0555
            16  C1x C    25.2846  -16.3233
            17  C1y C    26.4756  -16.9538
            18  C2y C    26.4756  -18.3549
            19  C2y C    27.6665  -19.0555
            20  C2x C    28.8574  -18.3549
            21  C1y C    27.6665  -16.3233
            22  C1y C    28.8574  -17.0239
            23  C1x C    28.9275  -14.2918
            24  C1x C    27.6665  -14.9222
            25  C1a C    30.0483  -13.5912
            26  O5x O    22.9028  -19.0555
            27  X   Cl   27.6665  -20.4565
BOND        30
            1     1   5 1 #Down
            2    13  14 1
            3    14  15 1
            4    15  18 2
            5    17  16 1
            6    16  13 1
            7     2   3 2
            8     5   6 1
            9     6   8 2
            10   17  18 1
            11   18  19 1
            12   19  20 2
            13   20  22 1
            14   21  17 1
            15    1   2 1 #Up
            16    6   7 1
            17    2   4 1
            18   21  22 1
            19   22  10 1
            20    9  23 1
            21   23  24 1
            22   24  21 1
            23    9  10 1
            24    9  25 1 #Up
            25   11  12 1
            26   12   1 1
            27    1   9 1
            28   10  11 1
            29   14  26 2
            30   19  27 1
///
ENTRY       D02882                      Drug
NAME        Ambomycin (USAN/INN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 1402-81-9
            PubChem: 17397039
///
ENTRY       D02883                      Drug
NAME        Ambruticin (USAN/INN)
FORMULA     C28H42O6
EXACT_MASS  474.2981
MOL_WEIGHT  474.6295
EFFICACY    Antifungal
DBLINKS     CAS: 58857-02-6
            PubChem: 17397040
            LigandBox: D02883
            NIKKAJI: J14.474F
ATOM        34
            1   O2x O    32.1743  -16.3906
            2   C1y C    30.9606  -15.6898
            3   C1y C    33.3880  -15.6898
            4   C1y C    22.2771  -15.6898
            5   C1y C    16.1809  -16.3906
            6   C1x C    16.1809  -17.7920
            7   O2x O    17.4421  -15.6898
            8   C1b C    14.9896  -15.6898
            9   C1y C    17.4421  -18.4927
            10  C1y C    18.6334  -16.3906
            11  C6a C    13.7984  -16.3906
            12  C1y C    18.6334  -17.7920
            13  O1a O    17.4421  -19.8942
            14  C2b C    19.8246  -15.6898
            15  O1a O    19.8246  -18.4927
            16  C2b C    21.0859  -16.3906
            17  C1y C    23.6785  -15.6898
            18  C1y C    22.9778  -14.4986
            19  C1a C    22.9778  -13.0972
            20  C2b C    24.8922  -16.3906
            21  C1a C    27.3196  -17.7920
            22  C1c C    27.3196  -16.3906
            23  C2b C    26.1059  -15.6898
            24  C1a C    29.7470  -17.7920
            25  C2c C    29.7470  -16.3906
            26  C2b C    28.5332  -15.6898
            27  C2y C    33.3880  -14.2884
            28  C2x C    32.1743  -13.5877
            29  C1x C    30.9606  -14.2884
            30  C1a C    34.6016  -13.5877
            31  C1b C    34.6016  -16.3906
            32  C1a C    35.8154  -15.6898
            33  O6a O    13.7560  -17.7920
            34  O6a O    12.6077  -15.6542
BOND        36
            1     1   2 1
            2     1   3 1
            3     5   6 1
            4     5   7 1
            5     5   8 1 #Up
            6     6   9 1
            7     7  10 1
            8     8  11 1
            9     9  12 1
            10    9  13 1 #Up
            11   10  14 1 #Up
            12   12  15 1 #Down
            13   10  12 1
            14   16  14 2
            15    4  16 1 #Up
            16   17  18 1
            17    4  18 1
            18    4  17 1
            19   18  19 1 #Down
            20   17  20 1 #Down
            21   22  23 1
            22   20  23 2
            23   24  25 1
            24   25  26 2
            25   22  26 1
            26   22  21 1 #Down
            27    2  25 1 #Up
            28    3  27 1
            29   27  28 2
            30   28  29 1
            31   29   2 1
            32   27  30 1
            33   31  32 1
            34    3  31 1 #Up
            35   11  33 2
            36   11  34 1
///
ENTRY       D02884                      Drug
NAME        Ambuphylline (USAN);
            Bufylline (BAN);
            Butaphyllamine (TN)
FORMULA     C7H8N4O2. C4H11NO
EXACT_MASS  269.1488
MOL_WEIGHT  269.3003
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA10
EFFICACY    Diuretic, Smooth muscle relaxant
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 5634-34-4
            PubChem: 17397041
            LigandBox: D02884
            NIKKAJI: J349.750J
ATOM        19
            1   C8y C    21.0777  -16.5971
            2   C8y C    21.0777  -17.9982
            3   N4y N    22.2687  -18.6988
            4   C8y C    23.4597  -17.9982
            5   N4y N    23.4597  -16.5971
            6   C8y C    22.2687  -15.8965
            7   N4x N    19.7466  -16.1767
            8   C8x C    18.9059  -17.2977
            9   N5x N    19.7466  -18.4186
            10  O5x O    22.2687  -14.4953
            11  O5x O    24.7207  -18.6988
            12  C1a C    24.7207  -15.8965
            13  C1a C    22.2687  -20.1000
            14  C1a C    28.5039  -18.2084
            15  C1d C    29.6949  -17.5078
            16  C1b C    30.8859  -18.2084
            17  O1a O    32.1469  -17.5078
            18  N1a N    29.6949  -16.1067
            19  C1a C    29.6949  -18.9078
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    6  10 2
            12    4  11 2
            13    5  12 1
            14    3  13 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   15  18 1
            19   15  19 1
///
ENTRY       D02885                      Drug
NAME        Ambuside (USAN/INN)
FORMULA     C13H16ClN3O5S2
EXACT_MASS  393.022
MOL_WEIGHT  393.8662
EFFICACY    Diuretic
DBLINKS     CAS: 3754-19-6
            PubChem: 17397042
            LigandBox: D02885
            NIKKAJI: J8.242B
ATOM        24
            1   S4a S     9.1000   -5.3200
            2   C8y C    10.3600   -6.0200
            3   O3c O     7.9100   -4.6200
            4   O3c O    10.2900   -4.4100
            5   C8y C    10.3600   -7.4200
            6   C8x C    11.5500   -5.3200
            7   C8x C    11.5500   -8.1200
            8   C8y C    12.7400   -6.0200
            9   C8y C    12.7400   -7.4200
            10  S4a S    14.0000   -5.3200
            11  X   Cl   14.0000   -8.1200
            12  N1a N    15.1900   -4.6200
            13  O3c O    13.3000   -4.1300
            14  O3c O    14.7000   -6.5100
            15  N2b N     9.1700   -8.1200
            16  N1b N     7.9351   -6.0200
            17  C1b C     6.7227   -5.3200
            18  C2b C     5.5103   -6.0200
            19  C2a C     4.3127   -5.3285
            20  C2b C     9.1700   -9.5200
            21  C2b C     7.9576  -10.2200
            22  C2c C     7.9576  -11.6200
            23  O1a O     9.1700  -12.3200
            24  C1a C     6.7451  -12.3200
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   10  14 2
            14    8   9 1
            15    5  15 1
            16    1  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   22  24 1
///
ENTRY       D02886                      Drug
NAME        Amcinafal (USAN/INN)
FORMULA     C26H35FO6
EXACT_MASS  462.2418
MOL_WEIGHT  462.5509
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 3924-70-7
            PubChem: 17397043
            LigandBox: D02886
            NIKKAJI: J8.275I
ATOM        33
            1   C2x C    15.0500  -18.5500
            2   C5x C    15.0500  -19.9500
            3   C2x C    16.2624  -20.6500
            4   C2y C    17.4749  -19.9500
            5   C1z C    17.4749  -18.5500
            6   C2x C    16.2624  -17.8500
            7   C1x C    18.6873  -20.6500
            8   C1x C    19.8997  -19.9500
            9   C1y C    19.8997  -18.5500
            10  C1z C    18.6873  -17.8500
            11  C1y C    21.1122  -17.8500
            12  C1z C    21.1122  -16.4500
            13  C1x C    19.8997  -15.7500
            14  C1y C    18.6873  -16.4500
            15  C1x C    23.5370  -17.8500
            16  C1y C    23.5370  -16.4500
            17  C1z C    22.3246  -15.7500
            18  C5a C    22.3246  -14.3500
            19  C1a C    21.1122  -15.0500
            20  O1a O    17.4769  -15.7512
            21  C1a C    17.4749  -17.1500
            22  O5x O    13.8376  -20.6500
            23  O5a O    23.5411  -13.6477
            24  C1b C    21.1162  -13.6523
            25  O1a O    21.1162  -12.2523
            26  O2x O    24.9370  -16.4500
            27  C1z C    24.9370  -15.0500
            28  C1b C    26.3370  -15.0500
            29  C1b C    24.9370  -13.6500
            30  O2x O    23.5370  -15.0500
            31  C1a C    26.1366  -12.9573
            32  C1a C    27.0327  -13.8450
            33  X   F    18.6873  -19.2500
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   14  20 1 #Up
            24    5  21 1 #Up
            25    2  22 2
            26   18  23 2
            27   18  24 1
            28   24  25 1
            29   16  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   17  30 1 #Down
            35   29  31 1
            36   28  32 1
            37   10  33 1 #Down
///
ENTRY       D02887                      Drug
NAME        Amcinafide (USAN/INN)
FORMULA     C29H33FO6
EXACT_MASS  496.2261
MOL_WEIGHT  496.5671
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 7332-27-6
            PubChem: 17397044
            LigandBox: D02887
            NIKKAJI: J8.924I
ATOM        36
            1   C2x C    19.7400  -17.8500
            2   C5x C    19.7400  -19.2500
            3   C2x C    20.9524  -19.9500
            4   C2y C    22.1649  -19.2500
            5   C1z C    22.1649  -17.8500
            6   C2x C    20.9524  -17.1500
            7   C1x C    23.3773  -19.9500
            8   C1x C    24.5897  -19.2500
            9   C1y C    24.5897  -17.8500
            10  C1z C    23.3773  -17.1500
            11  C1y C    25.8022  -17.1500
            12  C1z C    25.8022  -15.7500
            13  C1x C    24.5897  -15.0500
            14  C1y C    23.3773  -15.7500
            15  C1x C    28.2270  -17.1500
            16  C1y C    28.2270  -15.7500
            17  C1z C    27.0146  -15.0500
            18  C5a C    27.0146  -13.6500
            19  O5a O    28.2311  -12.9477
            20  C1b C    25.8062  -12.9523
            21  O1a O    25.8062  -11.5523
            22  O2x O    29.6270  -15.7500
            23  C1z C    29.6270  -14.3500
            24  O2x O    28.2270  -14.3500
            25  C8y C    31.0270  -14.3500
            26  C1a C    29.6270  -12.9500
            27  C8x C    31.7227  -15.5550
            28  C8x C    33.1227  -15.5551
            29  C8x C    33.8227  -14.3427
            30  C8x C    33.1271  -13.1377
            31  C8x C    31.7271  -13.1376
            32  C1a C    25.8022  -14.3500
            33  O1a O    22.1669  -15.0512
            34  C1a C    22.1649  -16.4500
            35  X   F    23.3773  -18.5500
            36  O5x O    18.5276  -19.9500
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 2
            23   18  20 1
            24   20  21 1
            25   16  22 1 #Down
            26   22  23 1
            27   23  24 1
            28   17  24 1 #Down
            29   23  25 1 #Down
            30   23  26 1 #Up
            31   25  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   25  31 1
            37   12  32 1 #Up
            38   14  33 1 #Up
            39    5  34 1 #Up
            40   10  35 1 #Down
            41    2  36 2
///
ENTRY       D02888                      Drug
NAME        Amdinocillin (USAN);
            Mecillinam (INN);
            Coactin (TN)
FORMULA     C15H23N3O3S
EXACT_MASS  325.146
MOL_WEIGHT  325.4264
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C21545
            ATC code: J01CA11
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 32887-01-7
            PubChem: 17397045
            LigandBox: D02888
            NIKKAJI: J19.342I
ATOM        22
            1   C1y C    25.3355  -15.1827
            2   C5x C    25.3355  -16.5822
            3   N1y N    26.7350  -16.5822
            4   C1y C    26.7350  -15.1827
            5   C1y C    28.0645  -17.0020
            6   C1z C    28.9042  -15.8824
            7   S2x S    28.0645  -14.7628
            8   C1a C    29.8839  -16.8621
            9   C1a C    29.8839  -14.9028
            10  C6a C    28.5543  -18.3316
            11  O6a O    29.9539  -18.3316
            12  O6a O    27.7146  -19.5212
            13  N2b N    24.1459  -14.4829
            14  C2b C    22.9563  -15.1827
            15  O5x O    24.1459  -17.2819
            16  N1y N    21.6967  -14.4829
            17  C1x C    21.6967  -13.0834
            18  C1x C    20.5771  -12.1737
            19  C1x C    19.2476  -12.5236
            20  C1x C    18.6178  -13.7832
            21  C1x C    19.2476  -15.0427
            22  C1x C    20.5771  -15.3226
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 2
            16    2  15 2
            17   14  16 1
            18   19  20 1
            19   20  21 1
            20   18  19 1
            21   17  18 1
            22   21  22 1
            23   22  16 1
            24   17  16 1
///
ENTRY       D02889                      Drug
NAME        Amdinocillin pivoxil (USAN);
            Pivmecillinam (INN);
            Coactabs (TN)
FORMULA     C21H33N3O5S
EXACT_MASS  439.2141
MOL_WEIGHT  439.5688
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA08
            Chemical structure group: DG00523
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Mecillinam [DR:D02888]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 32886-97-8
            PubChem: 17397046
            LigandBox: D02889
            NIKKAJI: J17.761J
ATOM        30
            1   C1y C    25.3355  -15.1827
            2   C5x C    25.3355  -16.5822
            3   N1y N    26.7350  -16.5822
            4   C1y C    26.7350  -15.1827
            5   C1y C    28.0645  -17.0020
            6   C1z C    28.9042  -15.8824
            7   S2x S    28.0645  -14.7628
            8   C1a C    29.8839  -16.8621
            9   C1a C    29.8839  -14.9028
            10  C7a C    28.5543  -18.3316
            11  O7a O    29.9539  -18.3316
            12  O6a O    27.7146  -19.5212
            13  N2b N    24.1459  -14.4829
            14  C2b C    22.9563  -15.1827
            15  O5x O    24.1459  -17.2819
            16  N1y N    21.6967  -14.4829
            17  C1b C    30.6536  -19.5911
            18  O7a O    32.0531  -19.5911
            19  C7a C    32.7529  -18.4016
            20  O6a O    32.0531  -17.2120
            21  C1d C    34.1524  -18.4016
            22  C1a C    35.5519  -18.4016
            23  C1a C    34.1524  -17.0020
            24  C1a C    34.1524  -19.8011
            25  C1x C    21.6967  -13.0834
            26  C1x C    20.5771  -12.1737
            27  C1x C    19.2476  -12.5236
            28  C1x C    18.6178  -13.7832
            29  C1x C    19.2476  -15.0427
            30  C1x C    20.5771  -15.3226
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 2
            16    2  15 2
            17   14  16 1
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   27  28 1
            27   28  29 1
            28   26  27 1
            29   25  26 1
            30   29  30 1
            31   30  16 1
            32   25  16 1
///
ENTRY       D02890                      Drug
NAME        Amdoxovir (USAN/INN)
FORMULA     C9H12N6O3
EXACT_MASS  252.0971
MOL_WEIGHT  252.23
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 145514-04-1
            PubChem: 17397047
            LigandBox: D02890
ATOM        18
            1   C1y C    18.1323  -18.1323
            2   C8y C    22.5428  -16.4521
            3   N5x N    21.3527  -17.1521
            4   C8y C    20.0925  -16.4521
            5   C8y C    20.0925  -15.0519
            6   C8y C    21.3527  -14.3518
            7   N5x N    22.5428  -15.0519
            8   N4y N    18.7623  -16.8721
            9   C8x C    17.9222  -15.7520
            10  N5x N    18.7623  -14.6318
            11  N1a N    21.3527  -12.9516
            12  N1a N    23.7330  -17.1521
            13  C1x C    17.7122  -19.4624
            14  O2x O    16.3120  -19.4624
            15  C1y C    15.8920  -18.1323
            16  O2x O    17.0121  -17.2922
            17  C1b C    14.5618  -17.7122
            18  O1a O    13.5117  -18.6223
BOND        20
            1     2   3 2
            2     3   4 1
            3     5   6 1
            4     6   7 2
            5     2   7 1
            6     5   4 2
            7     4   8 1
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    6  11 1
            12    2  12 1
            13    1   8 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16   1 1
            18   13   1 1
            19   15  17 1 #Up
            20   17  18 1
///
ENTRY       D02891                      Drug
NAME        Amedalin hydrochloride (USAN)
FORMULA     C19H22N2O. HCl
EXACT_MASS  330.1499
MOL_WEIGHT  330.8517
EFFICACY    Antidepressant
DBLINKS     CAS: 22232-73-1
            PubChem: 17397048
            LigandBox: D02891
            NIKKAJI: J244.600F
ATOM        23
            1   N1y N    24.2748  -17.9104
            2   C8y C    22.9455  -19.7294
            3   C8y C    22.9455  -18.3302
            4   C5x C    25.1143  -19.0298
            5   C1z C    24.2748  -20.1492
            6   C8x C    21.7562  -17.6306
            7   C8x C    20.4969  -18.2602
            8   C8x C    20.4969  -19.6594
            9   C8x C    21.7562  -20.4290
            10  O5x O    26.5135  -19.0298
            11  C1b C    25.6740  -20.1481
            12  C1b C    26.3746  -21.3592
            13  C1b C    27.7738  -21.3581
            14  N1b N    28.4744  -22.5693
            15  C1a C    29.8736  -22.5681
            16  C1a C    24.2748  -21.5484
            17  C8y C    24.2748  -16.5104
            18  C8x C    25.4944  -15.8062
            19  C8x C    25.4943  -14.4062
            20  C8x C    24.2818  -13.7063
            21  C8x C    23.0622  -14.4105
            22  C8x C    23.0623  -15.8105
            23  X   Cl   30.0791  -18.0497
BOND        24
            1     2   3 2
            2     3   1 1
            3     1   4 1
            4     4   5 1
            5     2   5 1
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    4  10 2
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    5  16 1
            18    1  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       D02892                      Drug
NAME        Ameltolide (USAN/INN)
FORMULA     C15H16N2O
EXACT_MASS  240.1263
MOL_WEIGHT  240.3003
REMARK      Same as: C11485
EFFICACY    Anticonvulsant
DBLINKS     CAS: 787-93-9
            PubChem: 17397049
            ChEBI: 6342
            LigandBox: D02892
            NIKKAJI: J126.204A
ATOM        18
            1   C8y C     9.2400  -11.9700
            2   C8y C     9.2400  -10.5700
            3   C8x C     8.0500   -9.8700
            4   C8x C     6.7900  -10.5700
            5   C8x C     6.7900  -11.9700
            6   C8y C     7.9800  -12.6700
            7   C8y C    15.2600  -14.0700
            8   C8x C    15.2600  -12.6700
            9   C8x C    14.0700  -11.9700
            10  C8y C    12.8100  -12.6700
            11  C8x C    12.8100  -14.0700
            12  C8x C    14.0700  -14.7700
            13  C5a C    11.6200  -11.9700
            14  N1b N    10.4300  -12.6700
            15  C1a C     7.9800  -14.0700
            16  C1a C    10.4300   -9.8700
            17  O5a O    11.6200  -10.5700
            18  N1a N    16.4500  -14.7700
BOND        19
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     6  15 1
            6     2   3 1
            7     2  16 1
            8     3   4 2
            9    13  17 2
            10    4   5 1
            11    7  18 1
            12    5   6 2
            13    7   8 2
            14    8   9 1
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12   7 1
            19    6   1 1
///
ENTRY       D02893                      Drug
NAME        Amesergide (USAN/INN)
FORMULA     C25H35N3O
EXACT_MASS  393.278
MOL_WEIGHT  393.5649
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
EFFICACY    Antidepressant, Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 121588-75-8
            PubChem: 17397050
            LigandBox: D02893
            NIKKAJI: J273.411G
ATOM        29
            1   C8x C     3.8500  -16.1000
            2   C8x C     3.8500  -17.5000
            3   C8y C     5.0624  -18.2000
            4   C8y C     6.2749  -17.5000
            5   C8y C     6.2749  -16.1000
            6   C8x C     5.0624  -15.4000
            7   C8y C     7.4873  -18.2000
            8   C1x C     8.6997  -17.5000
            9   C1y C     8.6997  -16.1000
            10  C1y C     7.4873  -15.4000
            11  N1y N     9.9122  -15.4000
            12  C1x C     9.9122  -14.0000
            13  C1y C     8.6997  -13.3000
            14  C1x C     7.4873  -14.0000
            15  N4y N     5.0624  -19.5998
            16  C8x C     7.4873  -19.6000
            17  C1c C     4.0613  -20.6011
            18  C1a C     2.7026  -20.2372
            19  C1a C     4.4185  -21.9333
            20  C1a C    11.1453  -16.1122
            21  C5a C     8.6997  -11.9001
            22  O5a O     7.4725  -11.1915
            23  N1b N     9.8973  -11.2086
            24  C1y C    11.0855  -11.8946
            25  C1x C    11.0856  -13.2998
            26  C1x C    12.2981  -13.9997
            27  C1x C    13.5105  -13.2997
            28  C1x C    13.5104  -11.8945
            29  C1x C    12.2979  -11.1946
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    3  15 1
            18    7  16 2
            19   15  16 1
            20   15  17 1
            21   17  18 1
            22   17  19 1
            23   11  20 1
            24   13  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
///
ENTRY       D02894                      Drug
NAME        Ametantrone acetate (USAN)
FORMULA     C22H28N4O4. (C2H4O2)2
EXACT_MASS  532.2533
MOL_WEIGHT  532.586
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
EFFICACY    Antineoplastic
COMMENT     anthraquinone derivative
DBLINKS     CAS: 70711-40-9
            PubChem: 17397051
            LigandBox: D02894
            NIKKAJI: J395.653I
ATOM        38
            1   C8x C    17.0800  -15.6100
            2   C8x C    17.0800  -17.0100
            3   C8x C    18.2700  -17.7100
            4   C8y C    19.5300  -17.0100
            5   C8y C    19.5300  -15.6100
            6   C8x C    18.2700  -14.9100
            7   C5x C    20.7200  -17.7100
            8   C8y C    21.9100  -17.0100
            9   C8y C    21.9100  -15.6100
            10  C5x C    20.7200  -14.9100
            11  C8y C    23.1700  -17.7100
            12  C8x C    24.3600  -17.0100
            13  C8x C    24.3600  -15.6100
            14  C8y C    23.1700  -14.9100
            15  O5x O    20.7200  -13.5100
            16  O5x O    20.7200  -19.1100
            17  N1b N    23.1700  -13.5100
            18  N1b N    23.1700  -19.1100
            19  C1b C    24.4300  -19.8100
            20  C1b C    25.6200  -19.1100
            21  C1b C    25.6200  -13.5100
            22  C1b C    24.4300  -12.8100
            23  C1b C    28.0000  -13.5100
            24  N1b N    26.8100  -12.8100
            25  O1a O    30.4500  -13.5100
            26  C1b C    29.1900  -12.8100
            27  N1b N    26.8100  -19.8100
            28  C1b C    28.0000  -19.1100
            29  C1b C    29.2600  -19.8100
            30  O1a O    30.4500  -19.0400
            31  C1a C    35.7700  -17.5700
            32  C6a C    36.9600  -16.8700
            33  O6a O    38.1500  -17.5700
            34  O6a O    36.9600  -15.4700
            35  C1a C    35.7700  -17.5700
            36  C6a C    36.9600  -16.8700
            37  O6a O    38.1500  -17.5700
            38  O6a O    36.9600  -15.4700
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 2
            19   14  17 1
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   21  22 1
            24   22  17 1
            25   23  24 1
            26   24  21 1
            27   25  26 1
            28   26  23 1
            29   20  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   35  36 1
            37   36  37 1
            38   36  38 2
BRACKET     1    33.8100  -18.8300   33.8100  -14.4200
            1    39.9000  -14.4200   39.9000  -18.8300
            1  2
  ORIGINAL  1   31  32  33  34
  REPEAT    1   35  36  37  38
///
ENTRY       D02896                      Drug
NAME        Amflutizole (USAN/INN)
FORMULA     C11H7F3N2O2S
EXACT_MASS  288.018
MOL_WEIGHT  288.2457
CLASS       Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
EFFICACY    Gout suppressant, Xanthine oxidase inhibitor
TARGET      XDH [HSA:7498] [KO:K00106]
DBLINKS     CAS: 82114-19-0
            PubChem: 17397053
            LigandBox: D02896
            NIKKAJI: J32.852I
ATOM        19
            1   C8x C    14.7714  -15.0511
            2   C8x C    14.7714  -16.4512
            3   C8y C    15.9839  -17.1513
            4   C8x C    17.1964  -16.4512
            5   C8y C    17.1964  -15.0511
            6   C8x C    15.9839  -14.3510
            7   C8y C    18.4276  -14.3400
            8   C1d C    15.9839  -18.5512
            9   X   F    15.9839  -19.9513
            10  X   F    17.3839  -18.5512
            11  X   F    14.5837  -18.5512
            12  N5x N    18.4276  -12.9403
            13  C8y C    19.7588  -14.7726
            14  C8y C    20.5816  -13.6402
            15  S2x S    19.7588  -12.5078
            16  N1a N    20.1872  -16.0914
            17  C6a C    21.9813  -13.6402
            18  O6a O    22.6824  -14.8544
            19  O6a O    22.6764  -12.4362
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 2
            13    7  13 1
            14   13  14 2
            15   14  15 1
            16   12  15 1
            17   13  16 1
            18   14  17 1
            19   17  18 1
            20   17  19 2
///
ENTRY       D02897                      Drug
NAME        Amfonelic acid (USAN);
            Acidum amfonelicum (INN)
FORMULA     C18H16N2O3
EXACT_MASS  308.1161
MOL_WEIGHT  308.3312
EFFICACY    Stimulant (central)
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 15180-02-6
            PubChem: 17397054
            LigandBox: D02897
            NIKKAJI: J8.533B
ATOM        23
            1   C1b C    26.5009  -17.4035
            2   C8y C    27.6895  -16.7043
            3   C8x C    27.6895  -15.3060
            4   N5x N    28.8781  -17.4035
            5   C8x C    28.8781  -14.6068
            6   C8y C    30.0667  -16.7043
            7   C8y C    30.0667  -15.3060
            8   C8y C    31.2553  -14.5369
            9   C8y C    32.5138  -15.2361
            10  C6a C    33.7024  -14.5369
            11  O6a O    34.8910  -15.2361
            12  C8x C    32.5138  -16.7043
            13  N4y N    31.2553  -17.4035
            14  C1b C    31.2553  -18.8018
            15  O5x O    31.2553  -13.1385
            16  O6a O    33.7024  -13.1385
            17  C1a C    30.0501  -19.5110
            18  C8y C    25.3161  -16.7325
            19  C8x C    25.3745  -15.3305
            20  C8x C    24.0862  -14.6406
            21  C8x C    22.8797  -15.3506
            22  C8x C    22.8913  -16.7527
            23  C8x C    24.1096  -17.4426
BOND        25
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 2
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6   7 2
            12    9  12 2
            13   12  13 1
            14    6  13 1
            15   13  14 1
            16    8  15 2
            17   10  16 2
            18   14  17 1
            19    1  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D02898                      Drug
NAME        Amicloral (USAN)
FORMULA     (C8H11Cl3O6)x. (C6H10O5)y
EFFICACY    Food additive (veterinary)
DBLINKS     CAS: 34398-83-9
            PubChem: 17397055
ATOM        32
            1   C1y C    35.0000  -14.0700
            2   C1y C    35.0000  -15.4700
            3   C1y C    36.1900  -16.1700
            4   C1y C    37.4500  -15.4700
            5   C1x C    37.4500  -14.0700
            6   O2x O    36.1900  -13.3700
            7   C1b C    33.8100  -13.3700
            8   O1a O    36.1900  -17.5700
            9   O1a O    33.8100  -16.1700
            10  O1a O    38.6400  -16.1700
            11  Z   *    41.2300  -14.0700
            12  O1a O    32.6200  -14.0700
            13  Z   *    30.1700  -16.1700
            14  C1y C    23.1000  -15.1200
            15  C1y C    23.1000  -16.5200
            16  C1y C    24.2900  -17.2200
            17  C1y C    25.5500  -16.5200
            18  C1x C    25.5500  -15.1200
            19  O2x O    24.2900  -14.4200
            20  C1b C    21.9100  -14.4200
            21  O1a O    24.2900  -18.6200
            22  O1a O    21.9100  -17.2200
            23  O1a O    26.7400  -17.2200
            24  Z   *    29.1900  -15.1200
            25  O2a O    20.7200  -15.1200
            26  C1c C    19.5300  -14.4200
            27  C1d C    18.3400  -15.1200
            28  O1a O    19.5300  -13.0200
            29  X   Cl   17.1500  -14.4200
            30  X   Cl   18.3400  -16.5200
            31  X   Cl   17.1500  -15.8200
            32  Z   *    15.4700  -17.2200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1
            12    7  12 1
            13    9  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   14  20 1 #Up
            21   16  21 1 #Up
            22   15  22 1 #Down
            23   17  23 1 #Down
            24   18  24 1
            25   20  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   27  31 1
            32   22  32 1
BRACKET     1    31.2900  -18.2700   31.2900  -12.2500
            1    39.9000  -12.2500   39.9000  -18.2700
            1  y
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12
  REPEAT    1 
            2    16.5900  -19.2500   16.5900  -12.1800
            2    27.9300  -12.1800   27.9300  -19.2500
            2  x
  ORIGINAL  2   14  15  16  17  18  19  20  21  22  23  25  26  27  28  29  30
            2   31
  REPEAT    2 
///
ENTRY       D02899                      Drug
NAME        Amicycline (USAN/INN)
FORMULA     C21H23N3O7
EXACT_MASS  429.1536
MOL_WEIGHT  429.4232
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 5874-95-3
            PubChem: 17397056
            ChEBI: 188587
            LigandBox: D02899
            NIKKAJI: J8.300C
ATOM        31
            1   C1y C    27.3044  -16.9430
            2   C1z C    27.3044  -18.3433
            3   C1x C    26.1142  -16.2429
            4   C1y C    28.4947  -16.3129
            5   C2y C    26.0442  -19.0434
            6   C5x C    28.4947  -19.0434
            7   O1a O    27.2344  -19.7436
            8   C1y C    24.8540  -16.9430
            9   C2y C    29.6849  -17.0131
            10  N1c N    28.5647  -14.9127
            11  C2y C    24.8540  -18.3433
            12  O1a O    26.0442  -20.4437
            13  C2y C    29.6849  -18.4133
            14  C1x C    23.6638  -16.2429
            15  O1a O    30.9451  -16.3129
            16  C1a C    29.7549  -14.2125
            17  C1a C    27.3044  -14.1425
            18  C5x C    23.6638  -19.0434
            19  C5a C    30.8751  -19.1134
            20  C8y C    22.4735  -16.9430
            21  C8y C    22.4735  -18.3433
            22  O5x O    23.6638  -20.4437
            23  N1a N    32.1353  -18.4133
            24  O5a O    30.8751  -20.5137
            25  C8x C    21.2133  -16.2429
            26  C8y C    21.2133  -19.0434
            27  C8x C    20.0231  -16.9430
            28  C8y C    20.0231  -18.3433
            29  O1a O    21.2133  -20.4437
            30  N1a N    18.8076  -19.0385
            31  O5x O    28.4634  -20.4397
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 2
            25   21  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29    8  11 1
            30    9  13 2
            31   20  21 1
            32   27  28 2
            33   28  30 1
            34    6  31 2
///
ENTRY       D02900                      Drug
NAME        Amidapsone (USAN/INN)
FORMULA     C13H13N3O3S
EXACT_MASS  291.0678
MOL_WEIGHT  291.3256
EFFICACY    Antiviral (for poultry)
COMMENT     Diaminodiphenylsulfone derivative
            Dapsone [DR:D00592] derivative
DBLINKS     CAS: 3569-77-5
            PubChem: 17397057
            LigandBox: D02900
            NIKKAJI: J9.576A
ATOM        20
            1   C8x C    11.2700  -16.9400
            2   C8x C    10.0576  -17.6400
            3   C8y C    10.0576  -19.0400
            4   C8x C    11.2700  -19.7400
            5   C8x C    12.4824  -19.0400
            6   C8y C    12.4824  -17.6400
            7   C8x C    14.9073  -19.0400
            8   C8y C    14.9073  -17.6400
            9   S4a S    13.6949  -16.9400
            10  C8x C    16.1197  -19.7400
            11  C8y C    17.3322  -19.0400
            12  C8x C    17.3322  -17.6400
            13  C8x C    16.1197  -16.9400
            14  O3c O    14.9073  -16.2400
            15  O3c O    12.4824  -16.2400
            16  N1b N    18.5446  -19.7400
            17  C5a C    19.7570  -19.0400
            18  O5a O    19.7570  -17.6400
            19  N1a N    20.9695  -19.7400
            20  N1a N     8.8451  -19.7400
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     6   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    9  15 2
            17   11  16 1
            18   16  17 1
            19   17  18 2
            20   17  19 1
            21    3  20 1
///
ENTRY       D02901                      Drug
NAME        Amidephrine mesylate (USAN);
            Amidefrine mesilate (INN)
FORMULA     C10H16N2O3S. CH4SO3
EXACT_MASS  340.0763
MOL_WEIGHT  340.4163
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
EFFICACY    Cardiotonic, alpha-Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 1421-68-7
            PubChem: 17397058
            LigandBox: D02901
ATOM        21
            1   C1a C    24.4998  -16.0774
            2   S4a S    25.9039  -16.0774
            3   O1d O    27.3078  -16.0774
            4   O1d O    25.9039  -14.6735
            5   O1d O    25.9039  -17.4814
            6   C8y C    13.6361  -16.1642
            7   C8x C    13.6361  -17.5696
            8   C8x C    14.8532  -18.2724
            9   C8x C    16.0704  -17.5696
            10  C8y C    16.0704  -16.1642
            11  C8x C    14.8532  -15.4615
            12  N1b N    12.4190  -15.4615
            13  S4a S    11.2189  -16.1546
            14  C1a C    10.0269  -15.4664
            15  O1d O    10.2250  -17.1483
            16  O1d O    11.9216  -17.3717
            17  C1c C    17.3062  -15.4505
            18  C1b C    18.5161  -16.1489
            19  O1a O    17.3059  -14.0562
            20  N1b N    19.7030  -15.4634
            21  C1a C    20.9016  -16.1554
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   13  16 2
            16   10  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
///
ENTRY       D02902                      Drug
NAME        Amifloxacin (USAN/INN)
FORMULA     C16H19FN4O3
EXACT_MASS  334.1441
MOL_WEIGHT  334.3455
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01226
EFFICACY    Antibacterial
COMMENT     Fluoroquinolones
INTERACTION  
DBLINKS     CAS: 86393-37-5
            PubChem: 17397059
            ChEBI: 169231
            LigandBox: D02902
            NIKKAJI: J23.319F
ATOM        24
            1   C8y C    21.9100  -16.0300
            2   C8y C    21.9100  -14.6300
            3   N4y N    23.1700  -16.7300
            4   C8x C    20.7200  -16.7300
            5   C8y C    23.1700  -13.9300
            6   C8x C    20.7200  -13.9300
            7   C8x C    24.4300  -16.0300
            8   N1b N    23.1700  -18.1300
            9   C8y C    19.5300  -16.1000
            10  C8y C    24.4300  -14.6300
            11  O5x O    23.1700  -12.5300
            12  C8y C    19.5300  -14.7000
            13  N1y N    18.2700  -16.8000
            14  C6a C    25.6200  -13.9300
            15  X   F    18.2700  -14.0700
            16  C1x C    18.2700  -18.2000
            17  C1x C    17.0800  -16.1700
            18  O6a O    25.6200  -12.5300
            19  O6a O    26.8100  -14.6300
            20  C1x C    17.0800  -18.9700
            21  C1x C    15.8900  -16.8700
            22  N1y N    15.8900  -18.2700
            23  C1a C    21.9800  -18.8300
            24  C1a C    14.6719  -18.9601
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 1
            26   22  24 1
///
ENTRY       D02903                      Drug
NAME        Amifloxacin mesylate (USAN)
FORMULA     C16H19FN4O3. CH4SO3
EXACT_MASS  430.1322
MOL_WEIGHT  430.4511
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01226
EFFICACY    Antibacterial
COMMENT     Fluoroquinolones
INTERACTION  
DBLINKS     CAS: 88036-80-0
            PubChem: 17397060
            LigandBox: D02903
ATOM        29
            1   C8y C    17.0100  -12.6700
            2   C8y C    17.0100  -11.2700
            3   N4y N    18.2700  -13.3700
            4   C8x C    15.8200  -13.3700
            5   C8y C    18.2700  -10.5700
            6   C8x C    15.8200  -10.5700
            7   C8x C    19.5300  -12.6700
            8   N1b N    18.2700  -14.7700
            9   C8y C    14.6300  -12.7400
            10  C8y C    19.5300  -11.2700
            11  O5x O    18.2700   -9.1700
            12  C8y C    14.6300  -11.3400
            13  N1y N    13.3700  -13.4400
            14  C6a C    20.7200  -10.5700
            15  X   F    13.3700  -10.7100
            16  C1x C    13.3700  -14.8400
            17  C1x C    12.1800  -12.8100
            18  O6a O    20.7200   -9.1700
            19  O6a O    21.9100  -11.2700
            20  C1x C    12.1800  -15.6100
            21  C1x C    10.9900  -13.5100
            22  N1y N    10.9900  -14.9100
            23  C1a C    17.0800  -15.4700
            24  C1a C     9.8000  -15.6100
            25  O1d O    27.4400  -11.3400
            26  S4a S    27.4400  -12.7400
            27  O1d O    28.8400  -12.7400
            28  O1d O    27.4400  -14.1400
            29  C1a C    26.0400  -12.7400
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 1
            26   22  24 1
            27   25  26 2
            28   26  27 1
            29   26  28 2
            30   26  29 1
///
ENTRY       D02904                      Drug
NAME        Amiloxate (USP/INN);
            Neo Heliopan (TN)
FORMULA     C15H20O3
EXACT_MASS  248.1412
MOL_WEIGHT  248.3175
EFFICACY    Ultraviolet screen (UVB absorber)
DBLINKS     CAS: 71617-10-2
            PubChem: 17397061
            LigandBox: D02904
            NIKKAJI: J298.959J
ATOM        18
            1   C8y C    10.2200  -10.2900
            2   C8x C     8.9600  -10.9900
            3   C2b C    10.2200   -8.8900
            4   C8x C    11.4100  -10.9900
            5   C8x C     8.9600  -12.3900
            6   C2b C    11.4100   -8.1900
            7   C8x C    11.4100  -12.3900
            8   C8y C    10.1500  -13.0900
            9   C7a C    11.4100   -6.7900
            10  O2a O    10.1500  -14.4900
            11  O6a O    10.2200   -6.0900
            12  O7a O    12.6700   -6.0900
            13  C1a C     8.9600  -15.1900
            14  C1b C    13.8600   -6.7900
            15  C1b C    15.0500   -6.0900
            16  C1c C    16.2624   -6.7900
            17  C1a C    17.4749   -6.0900
            18  C1a C    16.2624   -8.1900
BOND        18
            1     1   3 1
            2     1   4 2
            3     2   5 2
            4     3   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     8  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 1
            12    7   8 2
            13   12  14 1
            14    1   2 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
///
ENTRY       D02905                      Drug
NAME        Aminacrine hydrochloride (USAN);
            Aminoacridine hydrochloride;
            Monacrin (TN)
FORMULA     C13H10N2. HCl
EXACT_MASS  230.0611
MOL_WEIGHT  230.6928
REMARK      ATC code: D08AA02
EFFICACY    Antiseptic, Disinfectant (topical)
COMMENT     Aminacrine is called Aminoacridine in INN.
DBLINKS     CAS: 134-50-9
            PubChem: 17397062
            ChEBI: 74837
            LigandBox: D02905
            NIKKAJI: J237.240A
ATOM        16
            1   C8x C    14.9800  -15.6100
            2   C8y C    16.1924  -14.9100
            3   C8y C    16.1924  -13.5100
            4   C8x C    14.9800  -12.8100
            5   C8x C    13.7676  -13.5100
            6   C8x C    13.7676  -14.9100
            7   N5x N    17.4049  -15.6100
            8   C8y C    18.6173  -14.9100
            9   C8y C    18.6173  -13.5100
            10  C8y C    17.4049  -12.8100
            11  C8x C    19.8297  -15.6100
            12  C8x C    21.0422  -14.9100
            13  C8x C    21.0422  -13.5100
            14  C8x C    19.8297  -12.8100
            15  N1a N    17.4049  -11.4100
            16  X   Cl   24.7800  -14.0700
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
///
ENTRY       D02906                      Drug
NAME        Aminobenzoate potassium (USP);
            Potaba (TN)
FORMULA     C7H6NO2. K
EXACT_MASS  175.0036
MOL_WEIGHT  175.2263
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      ATC code: D02BA01 D11AX23
            Chemical structure group: DG00379
            Product (DG00379): D00552<JP>
EFFICACY    Analgesic
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 138-84-1
            PubChem: 17397063
            LigandBox: D02906
            NIKKAJI: J5.637E
ATOM        11
            1   C8x C    20.5800  -14.7700
            2   C8y C    20.5800  -16.1700
            3   C8x C    19.3900  -16.8700
            4   C8x C    18.1300  -16.1700
            5   C8y C    18.1300  -14.7700
            6   C8x C    19.3900  -14.0700
            7   N1a N    16.9400  -14.0700
            8   C6a C    21.7700  -16.8700
            9   O6a O    22.9600  -16.1700 #-
            10  O6a O    21.7700  -18.2700
            11  Z   K    24.6400  -16.1700 #+
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
///
ENTRY       D02907                      Drug
NAME        Aminobenzoate sodium (USP);
            Sodium aminobenzoate
FORMULA     C7H6NO2. Na
EXACT_MASS  159.0296
MOL_WEIGHT  159.1178
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      ATC code: D02BA01
            Chemical structure group: DG00379
            Product (DG00379): D00552<JP>
EFFICACY    Analgesic
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 555-06-6
            PubChem: 17397064
            LigandBox: D02907
            NIKKAJI: J38.360K
ATOM        11
            1   C8x C    17.9200  -14.7700
            2   C8y C    17.9200  -16.1700
            3   C8x C    16.7300  -16.8700
            4   C8x C    15.4700  -16.1700
            5   C8y C    15.4700  -14.7700
            6   C8x C    16.7300  -14.0700
            7   N1a N    14.2800  -14.0700
            8   C6a C    19.1100  -16.8700
            9   O6a O    20.3000  -16.1700 #-
            10  O6a O    19.1100  -18.2700
            11  Z   Na   21.9800  -16.2400 #+
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
///
ENTRY       D02908                      Drug
NAME        Aminolevulinic acid hydrochloride (JAN/USAN);
            5-Aminolevulinic acid hydrochloride;
            Levulan (TN);
            Ameluz (TN);
            Gleolan (TN)
FORMULA     C5H9NO3. HCl
EXACT_MASS  167.0349
MOL_WEIGHT  167.5908
REMARK      Therapeutic category: 7290
            ATC code: L01XD04
            Chemical structure group: DG00708
            Product (DG00708): D02908<JP/US>
EFFICACY    Diagnostic (malignant glioma), Photosensitizer
  DISEASE   Glioma [DS:H00042]
            Actinic keratosis [DS:H02429]
INTERACTION  
DBLINKS     CAS: 5451-09-2
            PubChem: 17397065
            ChEBI: 132969
            LigandBox: D02908
            NIKKAJI: J257.039D
ATOM        10
            1   N1a N    11.5500   -5.7400
            2   C1b C    10.2900   -5.0400
            3   C5a C     9.1000   -5.7400
            4   C1b C     7.9100   -5.0400
            5   C1b C     6.6500   -5.7400
            6   C6a C     5.4600   -5.0400
            7   O6a O     4.2700   -5.7400
            8   O6a O     5.4600   -3.6400
            9   O5a O     9.1000   -7.1400
            10  X   Cl   15.0500   -5.8800
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     3   9 2
///
ENTRY       D02909                      Drug
NAME        Aminorex (USAN/INN);
            Apiquel (TN)
FORMULA     C9H10N2O
EXACT_MASS  162.0793
MOL_WEIGHT  162.1885
CLASS       Gastrointestinal agent
             DG01705  Anoretic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 2207-50-3
            PubChem: 17397066
            LigandBox: D02909
            NIKKAJI: J7.360A
ATOM        12
            1   C8x C     9.1700  -21.2800
            2   C8x C     9.1700  -22.6800
            3   C8x C    10.3824  -23.3800
            4   C8x C    11.5949  -22.6800
            5   C8y C    11.5949  -21.2800
            6   C8x C    10.3824  -20.5800
            7   C1y C    12.8260  -20.5690
            8   O2x O    14.1490  -20.9888
            9   C2y C    14.9591  -19.8596
            10  N2x N    14.1355  -18.7401
            11  C1x C    12.8164  -19.1775
            12  N1a N    16.3797  -19.8508
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    9  12 1
///
ENTRY       D02910                      Drug
NAME        Amiodarone (USAN/INN)
FORMULA     C25H29I2NO3
EXACT_MASS  645.0237
MOL_WEIGHT  645.3116
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06823
            ATC code: C01BD01
            Chemical structure group: DG00204
            Product (DG00204): D00636<JP/US>
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCND3 [HSA:3752] [KO:K04893]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNJ3 [HSA:3760] [KO:K04997]
            KCNJ5 [HSA:3762] [KO:K04999]
            KCNJ8 [HSA:3764] [KO:K05001]
            KCNJ11 [HSA:3767] [KO:K05004]
            KCNJ12 [HSA:3768] [KO:K05005]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1951-25-3
            PubChem: 17397067
            ChEBI: 2663
            PDB-CCD: BBI
            LigandBox: D02910
            NIKKAJI: J7.829H
ATOM        31
            1   C8x C    17.7800  -21.6300
            2   C8x C    17.7800  -23.0300
            3   C8x C    18.9700  -23.7300
            4   C8y C    20.2300  -23.0300
            5   C8y C    20.2300  -21.6300
            6   C8x C    18.9700  -20.8600
            7   O2x O    21.5600  -23.4500
            8   C8y C    22.4000  -22.3300
            9   C8y C    21.5600  -21.1400
            10  C5a C    21.5600  -19.7400
            11  C8y C    22.7500  -19.0400
            12  O5a O    20.3700  -19.0400
            13  C8x C    24.0100  -19.7400
            14  C8y C    25.2000  -19.0400
            15  C8y C    25.2000  -17.6400
            16  C8y C    24.0100  -16.9400
            17  C8x C    22.7500  -17.6400
            18  O2a O    26.4600  -16.9400
            19  X   I    26.4600  -19.7400
            20  X   I    24.0100  -15.5400
            21  C1b C    27.6500  -17.6400
            22  C1b C    28.8400  -16.9400
            23  N1c N    30.0300  -17.6400
            24  C1b C    31.2200  -16.9400
            25  C1b C    30.0300  -19.0400
            26  C1a C    31.2200  -19.7400
            27  C1a C    32.4100  -17.6400
            28  C1b C    23.7300  -22.3300
            29  C1b C    24.4300  -23.5200
            30  C1b C    25.8300  -23.5200
            31  C1a C    26.5300  -24.7100
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   15  18 1
            21   14  19 1
            22   16  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 1
            29   24  27 1
            30    8  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
///
ENTRY       D02911                      Drug
NAME        Amiprilose hydrochloride (USAN);
            Therafectin (TN)
FORMULA     C14H27NO6. HCl
EXACT_MASS  341.1605
MOL_WEIGHT  341.8282
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 60414-06-4
            PubChem: 17397068
            LigandBox: D02911
ATOM        22
            1   X   Cl   20.8600  -21.1400
            2   C1y C    16.3800  -15.2600
            3   C1y C    17.1500  -16.4500
            4   C1y C    18.4800  -16.0300
            5   C1y C    18.4800  -14.6300
            6   O2x O    17.1500  -14.1400
            7   O2x O    19.8100  -16.4500
            8   C1z C    20.6500  -15.3300
            9   O2x O    19.8800  -14.2100
            10  C1a C    21.3500  -16.5200
            11  C1a C    21.3500  -14.1400
            12  C1c C    14.9800  -15.2600
            13  O1a O    14.2800  -16.4500
            14  C1b C    14.2800  -14.0700
            15  O1a O    12.8800  -14.0700
            16  O2a O    16.7300  -17.7800
            17  C1b C    15.3300  -17.7800
            18  C1b C    14.7000  -19.0400
            19  C1b C    13.3000  -19.0400
            20  N1c N    12.6000  -20.3000
            21  C1a C    11.2000  -20.3000
            22  C1a C    13.3700  -21.4900
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     4   7 1 #Down
            7     7   8 1
            8     8   9 1
            9     5   9 1 #Down
            10    8  10 1
            11    8  11 1
            12    2  12 1
            13   12  13 1 #Down
            14   12  14 1
            15   14  15 1
            16    3  16 1 #Up
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
///
ENTRY       D02912                      Drug
NAME        Amiquinsin hydrochloride (USAN)
FORMULA     C11H12N2O2. HCl. H2O
EXACT_MASS  258.0771
MOL_WEIGHT  258.7014
EFFICACY    Antihypertensive
DBLINKS     CAS: 7125-70-4
            PubChem: 17397069
            LigandBox: D02912
ATOM        17
            1   C8y C    23.3446  -18.0716
            2   C8y C    23.3446  -16.6824
            3   N5x N    24.5254  -18.7662
            4   C8x C    22.0943  -18.7662
            5   C8y C    24.5254  -15.9878
            6   C8x C    22.0943  -15.9878
            7   C8x C    25.7757  -18.0716
            8   C8y C    20.9135  -18.0716
            9   C8x C    25.7757  -16.6824
            10  C8y C    20.9135  -16.7519
            11  O2a O    19.7327  -18.7662
            12  C1a C    18.4824  -18.0716
            13  O2a O    19.6509  -15.9683
            14  C1a C    18.4595  -16.6826
            15  N1a N    24.5254  -14.5986
            16  X   Cl   29.3876  -18.0716
            17  O0  O    29.5265  -15.9878
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12    7   9 1
            13    8  10 2
            14   10  13 1
            15   13  14 1
            16    5  15 1
///
ENTRY       D02913                      Drug
NAME        Amlintide (USAN/INN)
FORMULA     C165H261N51O55S2
EXACT_MASS  3900.8636
MOL_WEIGHT  3903.2765
SEQUENCE    KCNTATCATQ RLANFLVHSS NNFGAILSST NVGSNTY
            (C-terminal amide: Tyr37; Disulfide bridge: 2-7)
  TYPE      Peptide
EFFICACY    Antidiabetic
COMMENT     Amylin derivative
DBLINKS     CAS: 122384-88-7
            PubChem: 17397070
ATOM        273
            1   C8y C    10.3705  -52.3395
            2   C8x C    10.3705  -50.9491
            3   C8x C     9.1191  -50.2540
            4   C8y C     7.9373  -50.9491
            5   C8x C     7.9373  -52.3395
            6   C8x C     9.1191  -53.0347
            7   O1a O     6.7556  -50.1844
            8   O5a O     9.1191  -54.4251
            9   C5a C    10.3705  -55.1204
            10  C1c C    11.5524  -54.4251
            11  C1b C    11.5524  -53.0347
            12  N1a N    10.3705  -56.5107
            13  N1b N    12.7342  -55.1204
            14  C5a C    13.9856  -54.4251
            15  O5a O    13.9856  -53.0347
            16  O1a O    13.9856  -57.2058
            17  C1c C    15.1674  -56.5107
            18  C1c C    15.1674  -55.1204
            19  C1a C    16.3492  -57.2058
            20  O5a O    17.6006  -56.5107
            21  C5a C    17.6006  -55.1204
            22  N1b N    16.3492  -54.4251
            23  O5a O    18.7824  -57.2058
            24  C5a C    19.9642  -56.5107
            25  C1b C    19.9642  -55.1204
            26  C1c C    18.7824  -54.4251
            27  N1b N    18.7824  -53.0347
            28  N1a N    21.2155  -57.2058
            29  C5a C    19.9642  -52.3395
            30  C1c C    19.9642  -50.9491
            31  C1b C    18.7824  -50.2540
            32  O1a O    17.6006  -50.9491
            33  N1b N    21.2155  -50.2540
            34  C5a C    21.2155  -48.8636
            35  O5a O    19.9642  -48.1683
            36  C1b C    22.3974  -48.1683
            37  N1b N    22.3974  -46.7779
            38  C5a C    23.5793  -46.0828
            39  C1c C    23.5793  -44.6923
            40  C1c C    22.3974  -43.9972
            41  C1a C    21.2155  -44.6923
            42  C1a C    22.3974  -42.6068
            43  O5a O    21.2155  -53.0347
            44  O5a O    24.8307  -46.7779
            45  N1b N    24.8307  -43.9972
            46  C5a C    24.8307  -42.6068
            47  O5a O    23.5793  -41.9116
            48  C1c C    26.0124  -41.9116
            49  C1b C    26.0124  -40.5211
            50  C5a C    24.8307  -39.8260
            51  O5a O    23.5793  -40.5211
            52  N1a N    24.8307  -38.4356
            53  N1b N    27.1943  -42.6068
            54  O1a O    28.4456  -44.6923
            55  C1c C    29.6274  -43.9972
            56  C1c C    29.6274  -42.6068
            57  C5a C    28.4456  -41.9116
            58  O5a O    28.4456  -40.5211
            59  C1a C    30.8093  -44.6923
            60  O5a O    31.9912  -43.9972
            61  C5a C    31.9912  -42.6068
            62  N1b N    30.8093  -41.9116
            63  N1b N    34.4243  -42.6068
            64  C1c C    33.2424  -41.9116
            65  C1b C    33.2424  -40.5211
            66  O1a O    32.0606  -39.8260
            67  C5a C    35.6061  -41.9116
            68  O5a O    35.6061  -40.5211
            69  C1c C    36.8575  -42.6068
            70  N1b N    38.0393  -41.9116
            71  C5a C    39.2211  -42.6068
            72  C1c C    40.4725  -41.9116
            73  N1b N    40.4725  -40.5211
            74  C1b C    41.6543  -42.6068
            75  O5a O    42.8361  -40.5211
            76  C5a C    41.6543  -39.8260
            77  C1b C    36.8575  -43.9972
            78  O5a O    39.2211  -43.9972
            79  C1a C    40.4725  -44.6923
            80  C1c C    41.6543  -43.9972
            81  C1a C    42.8361  -44.6923
            82  O1a O    35.6061  -44.6923
            83  C1c C    41.6543  -38.4356
            84  C1c C    40.4725  -37.7404
            85  C1b C    39.2211  -38.4356
            86  C1a C    40.4725  -36.3501
            87  C1a C    38.0393  -37.7404
            88  N1b N    42.8361  -37.7404
            89  C5a C    42.8361  -36.3501
            90  O5a O    41.6543  -35.6549
            91  C1c C    44.0875  -35.6549
            92  N1b N    44.0875  -34.2644
            93  C5a C    45.2693  -33.5693
            94  C1b C    45.2693  -32.1789
            95  N1b N    46.4512  -31.4837
            96  C5a C    46.4512  -30.0933
            97  O5a O    45.2693  -29.3982
            98  C1c C    47.7025  -29.3982
            99  C1b C    47.7025  -28.0077
            100 C8y C    46.4512  -27.3125
            101 C8x C    45.2693  -28.0077
            102 C1a C    45.2693  -36.3501
            103 O5a O    46.4512  -34.2644
            104 C8x C    46.4512  -25.9221
            105 C8x C    45.2693  -25.2269
            106 C8x C    44.0875  -25.9221
            107 C8x C    44.0875  -27.3125
            108 O5a O    48.8844  -31.4837
            109 N1b N    48.8844  -30.0933
            110 C5a C    50.0662  -29.3982
            111 O5a O    50.0662  -28.0077
            112 C5a C    50.0662  -32.1789
            113 C1b C    51.3175  -31.4837
            114 C1c C    51.3175  -30.0933
            115 N1a N    50.0662  -33.5693
            116 O5a O    53.6811  -31.4837
            117 C5a C    53.6811  -30.0933
            118 N1b N    52.4993  -29.3982
            119 O5a O    54.9325  -32.1789
            120 C5a C    56.1143  -31.4837
            121 C1b C    56.1143  -30.0933
            122 C1c C    54.9325  -29.3982
            123 O5a O    57.2962  -28.0077
            124 C5a C    56.1143  -27.3125
            125 N1b N    54.9325  -28.0077
            126 C1c C    56.1143  -25.9221
            127 N1a N    57.2962  -32.1789
            128 C1b C    54.8630  -25.2269
            129 O1a O    53.6811  -25.9221
            130 N1b N    57.2962  -25.2269
            131 O1a O    59.7294  -25.2269
            132 C1b C    59.7294  -23.8365
            133 C1c C    58.5476  -23.1414
            134 C5a C    57.2962  -23.8365
            135 O5a O    56.1143  -23.1414
            136 N1b N    58.5476  -21.7509
            137 O5a O    60.9112  -21.7509
            138 C5a C    59.7294  -21.0557
            139 C8x C    62.1626  -21.0557
            140 C8y C    62.1626  -19.6653
            141 C1b C    60.9112  -18.9701
            142 C1c C    59.7294  -19.6653
            143 N1b N    58.5476  -18.9701
            144 O5a O    59.7294  -16.8847
            145 C5a C    58.5476  -17.5798
            146 N5x N    63.4834  -21.5424
            147 C8x C    64.2481  -20.3605
            148 N4x N    63.4834  -19.2482
            149 N1b N    57.2962  -15.4942
            150 C1c C    57.2962  -16.8847
            151 C1c C    56.1143  -13.4086
            152 C5a C    56.1143  -14.7990
            153 O5a O    54.9325  -15.4942
            154 C1a C    54.9325  -16.8847
            155 C1c C    56.1143  -17.5798
            156 C1b C    54.9325  -12.7135
            157 C1a C    56.1143  -18.9701
            158 C1c C    53.6811  -13.4086
            159 C1a C    53.6811  -14.7990
            160 C1a C    52.4993  -12.7135
            161 N1b N    57.2962  -12.7135
            162 C5a C    57.2962  -11.3231
            163 O5a O    56.1143  -10.6279
            164 C8x C    56.1143   -9.2374
            165 C8x C    54.9325   -8.5422
            166 C1c C    58.5476  -10.6279
            167 C1b C    58.5476   -9.2374
            168 C8y C    57.2962   -8.5422
            169 C8x C    57.2962   -7.1518
            170 C8x C    56.1143   -6.4567
            171 C8x C    54.9325   -7.1518
            172 N1b N    59.7294  -11.3231
            173 C5a C    60.9112  -10.6279
            174 O5a O    60.9112   -9.2374
            175 C1c C    62.1626  -11.3231
            176 N1b N    63.3443  -10.6279
            177 C1b C    62.1626  -12.7135
            178 C5a C    60.9112  -13.4086
            179 N1a N    60.9112  -14.7990
            180 O5a O    59.7294  -12.7135
            181 C5a C    64.5262  -11.3231
            182 C1c C    65.7775  -10.6279
            183 O5a O    64.5262  -12.7135
            184 N1b N    65.7775   -9.2374
            185 C5a C    66.9594   -8.5422
            186 O5a O    66.9594   -7.1518
            187 C1c C    68.1413   -9.2374
            188 N1b N    69.3926   -8.5422
            189 C1b C    68.1413  -11.9515
            190 O5a O    70.5744  -10.6279
            191 C5a C    70.5744   -9.2374
            192 C1c C    71.7561   -8.5422
            193 C1b C    71.7561   -7.1518
            194 C1b C    70.5744   -6.4567
            195 C1b C    70.5744   -5.0663
            196 N1b N    69.3926   -4.3711
            197 N1b N    72.9381   -9.2374
            198 C5a C    74.1894   -8.5422
            199 O5a O    74.1894   -7.1518
            200 C2c C    69.3926   -2.9807
            201 N1a N    68.1413   -2.2854
            202 N2a N    70.5744   -2.2854
            203 C1c C    75.3712   -9.2374
            204 C1b C    76.5532   -8.5422
            205 C1b C    77.7349   -9.2374
            206 C5a C    78.9167   -8.5422
            207 N1a N    80.0986   -9.2374
            208 O5a O    78.9167   -7.1518
            209 C1c C    76.6144  -13.6924
            210 C5a C    75.3631  -12.9973
            211 C1c C    77.7963  -12.9973
            212 C1a C    79.0477  -13.6228
            213 O5a O    74.1812  -13.7619
            214 C1c C    77.8659  -17.1684
            215 C1a C    76.6840  -17.8636
            216 C5a C    77.8659  -15.7780
            217 N1b N    76.6144  -15.0827
            218 O5a O    79.0477  -15.0827
            219 C1y C    80.2991  -19.8100
            220 C1x C    81.4809  -19.1150
            221 N1x N    80.3685  -21.2005
            222 O5x O    81.5504  -21.8957
            223 C5x C    81.6198  -23.2861
            224 C1y C    82.8017  -23.9117
            225 N1x N    83.9836  -23.2166
            226 C1a C    82.8712  -25.3021
            227 O5x O    85.2349  -25.3021
            228 C5x C    85.2349  -23.9117
            229 C1y C    86.4168  -23.1471
            230 C5x C    79.1867  -21.9651
            231 C1y C    79.1867  -23.3556
            232 N1x N    80.4380  -23.9813
            233 O5x O    77.9353  -21.2700
            234 C1a C    76.7536  -23.3556
            235 C1c C    78.0048  -24.0508
            236 O1a O    78.0048  -25.4412
            237 N1x N    87.5985  -23.8423
            238 C5x C    88.8500  -23.0775
            239 C1y C    88.7804  -21.6871
            240 N1x N    87.5985  -21.0615
            241 O5x O    90.0317  -23.7726
            242 C1b C    89.9623  -20.9919
            243 C5a C    91.2135  -21.6176
            244 N1a N    92.3955  -20.9225
            245 O5a O    91.2135  -23.0079
            246 C1c C    86.4168  -22.0349
            247 O1a O    84.5392  -21.4092
            248 C1a C    86.6262  -20.5054
            249 O5x O    88.7109  -18.9063
            250 C5x C    87.5290  -19.6710
            251 C5a C    87.4595  -16.8903
            252 N1b N    86.2777  -17.5855
            253 C1y C    86.3472  -18.9758
            254 N1a N    88.6413  -14.7352
            255 C1c C    87.4595  -15.4999
            256 C1b C    86.2082  -14.8047
            257 S3x S    82.7321  -19.7405
            258 S3x S    83.9140  -19.0453
            259 C1x C    85.0958  -19.7405
            260 C1b C    86.2082  -13.4142
            261 C1b C    84.9568  -11.3287
            262 C1b C    84.9568  -12.7191
            263 N1a N    83.7055  -10.7031
            264 O5a O    88.7109  -17.5159
            265 C5a C    79.1172  -19.1844
            266 O5a O    77.9353  -19.8796
            267 N1b N    79.1172  -17.7940
            268 O1a O    77.7963  -11.6068
            269 N1b N    75.3631  -11.6068
            270 C1c C    69.3750  -12.6567
            271 C1a C    69.3832  -14.0719
            272 C1a C    70.5938  -11.9444
            273 C1a C    66.9990  -11.3462
BOND        277
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12    9  12 1
            13   13  14 1
            14   14  15 2
            15   10  13 1
            16   14  18 1
            17   18  17 1
            18   17  19 1
            19   20  21 2
            20   21  22 1
            21   23  24 2
            22   24  25 1
            23   25  26 1
            24   21  26 1
            25   17  16 1
            26   18  22 1
            27   26  27 1
            28   24  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   33  34 1
            34   34  35 2
            35   34  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   30  33 1
            43   29  43 2
            44   38  44 2
            45   45  46 1
            46   46  47 2
            47   39  45 1
            48   48  46 1
            49   48  49 1
            50   49  50 1
            51   50  51 2
            52   50  52 1
            53   55  56 1
            54   56  57 1
            55   53  57 1
            56   48  53 1
            57   57  58 2
            58   55  59 1
            59   60  61 2
            60   61  62 1
            61   64  61 1
            62   64  65 1
            63   65  66 1
            64   63  67 1
            65   67  68 2
            66   55  54 1
            67   56  62 1
            68   67  69 1
            69   70  71 1
            70   71  72 1
            71   72  74 1
            72   75  76 2
            73   76  73 1
            74   64  63 1
            75   69  77 1
            76   71  78 2
            77   79  80 1
            78   74  80 1
            79   80  81 1
            80   77  82 1
            81   69  70 1
            82   72  73 1
            83   76  83 1
            84   83  84 1
            85   84  85 1
            86   85  87 1
            87   88  89 1
            88   89  90 2
            89   89  91 1
            90   84  86 1
            91   83  88 1
            92   92  93 1
            93   93  94 1
            94   94  95 1
            95   95  96 1
            96   96  97 2
            97   96  98 1
            98   98  99 1
            99   99 100 1
            100 100 101 1
            101  91  92 1
            102  91 102 1
            103  93 103 2
            104 100 104 2
            105 104 105 1
            106 105 106 2
            107 106 107 1
            108 107 101 2
            109 109 110 1
            110 110 111 2
            111 108 112 2
            112 112 113 1
            113 113 114 1
            114 110 114 1
            115 112 115 1
            116 116 117 2
            117 117 118 1
            118  98 109 1
            119 114 118 1
            120 119 120 2
            121 120 121 1
            122 121 122 1
            123 117 122 1
            124 123 124 2
            125 124 125 1
            126 124 126 1
            127 120 127 1
            128 122 125 1
            129 126 128 1
            130 128 129 1
            131 131 132 1
            132 132 133 1
            133 133 134 1
            134 134 130 1
            135 126 130 1
            136 134 135 2
            137 133 136 1
            138 137 138 2
            139 136 138 1
            140 139 140 2
            141 140 141 1
            142 141 142 1
            143 138 142 1
            144 144 145 2
            145 143 145 1
            146 142 143 1
            147 139 146 1
            148 146 147 2
            149 147 148 1
            150 140 148 1
            151 145 150 1
            152 151 152 1
            153 149 152 1
            154 152 153 2
            155 154 155 1
            156 150 155 1
            157 151 156 1
            158 150 149 1
            159 155 157 1
            160 156 158 1
            161 158 159 1
            162 158 160 1
            163 161 162 1
            164 162 163 2
            165 164 165 2
            166 151 161 1
            167 162 166 1
            168 166 167 1
            169 167 168 1
            170 164 168 1
            171 168 169 2
            172 169 170 1
            173 170 171 2
            174 171 165 1
            175 172 173 1
            176 173 174 2
            177 173 175 1
            178 175 177 1
            179 166 172 1
            180 175 176 1
            181 177 178 1
            182 178 179 1
            183 178 180 2
            184 176 181 1
            185 181 182 1
            186 181 183 2
            187 184 185 1
            188 185 186 2
            189 185 187 1
            190 182 184 1
            191 187 189 1
            192 190 191 2
            193 188 191 1
            194 191 192 1
            195 192 193 1
            196 193 194 1
            197 194 195 1
            198 195 196 1
            199 187 188 1
            200 192 197 1
            201 197 198 1
            202 198 199 2
            203 196 200 1
            204 200 201 1
            205 200 202 2
            206 198 203 1
            207 203 204 1
            208 204 205 1
            209 205 206 1
            210 206 207 1
            211 206 208 2
            212 209 210 1
            213 209 211 1
            214 211 212 1
            215 210 213 2
            216 214 215 1
            217 214 216 1
            218 216 217 1
            219 216 218 2
            220 219 220 1
            221 219 221 1
            222 222 223 2
            223 223 224 1
            224 224 225 1
            225 227 228 2
            226 225 228 1
            227 228 229 1
            228 221 230 1
            229 230 231 1
            230 231 232 1
            231 223 232 1
            232 230 233 2
            233 234 235 1
            234 231 235 1
            235 235 236 1
            236 224 226 1
            237 229 237 1
            238 237 238 1
            239 238 239 1
            240 239 240 1
            241 238 241 2
            242 239 242 1
            243 242 243 1
            244 243 244 1
            245 243 245 2
            246 229 246 1
            247 246 247 1
            248 246 248 1
            249 249 250 2
            250 250 240 1
            251 251 252 1
            252 250 253 1
            253 251 255 1
            254 255 256 1
            255 253 252 1
            256 220 257 1
            257 257 258 1
            258 258 259 1
            259 259 253 1
            260 256 260 1
            261 261 262 1
            262 260 262 1
            263 261 263 1
            264 251 264 2
            265 255 254 1
            266 219 265 1
            267 265 266 2
            268 265 267 1
            269 214 267 1
            270 209 217 1
            271 211 268 1
            272 210 269 1
            273 203 269 1
            274 189 270 1
            275 270 271 1
            276 270 272 1
            277 182 273 1
///
ENTRY       D02914                      Drug
NAME        Amlodipine maleate (USAN);
            Amvaz (TN)
FORMULA     C20H25ClN2O5. C4H4O4
EXACT_MASS  524.1562
MOL_WEIGHT  524.9481
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C08CA01
            Chemical structure group: DG00322
            Product (DG00322): D00615<JP/US> D11881<US>
            Product (mixture): D10805<JP> D11069<US> D11581<US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 88150-47-4
            PubChem: 17397071
            LigandBox: D02914
            NIKKAJI: J2.204.618G
ATOM        36
            1   C6a C    28.6629  -16.1156
            2   O6a O    29.3546  -17.3137
            3   O6a O    31.2223  -17.3137
            4   C6a C    31.9140  -16.1156
            5   C2b C    31.2223  -14.9175
            6   C2b C    29.3546  -14.9175
            7   O6a O    33.2975  -16.1156
            8   O6a O    27.2794  -16.1156
            9   C1y C    21.0168  -13.2762
            10  C2y C    22.1998  -12.5803
            11  C2y C    19.8339  -12.5803
            12  C8y C    21.0168  -15.6421
            13  C2y C    22.1998  -11.1886
            14  C7a C    23.3828  -13.2762
            15  C2y C    19.8339  -11.1886
            16  C7a C    18.6509  -13.2066
            17  C8y C    22.1998  -16.3380
            18  C8x C    19.8339  -16.3380
            19  N1x N    21.0168  -10.4927
            20  C1b C    23.3828  -10.4927
            21  O7a O    24.5658  -12.5803
            22  O6a O    23.3828  -14.5983
            23  C1a C    18.6509  -10.4927
            24  O7a O    17.4679  -12.5803
            25  O6a O    18.6509  -14.5983
            26  C8x C    22.1998  -17.6601
            27  X   Cl   23.3828  -15.6421
            28  C8x C    19.8339  -17.6601
            29  O2a O    24.5658  -11.1886
            30  C1b C    25.7487  -13.2762
            31  C1a C    16.2849  -13.2066
            32  C8x C    21.0168  -18.3560
            33  C1b C    25.7487  -10.4927
            34  C1a C    26.9317  -12.5803
            35  C1b C    26.9317  -11.1886
            36  N1a N    28.1147  -10.4927
BOND        36
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     1   6 1
            6     4   7 2
            7     1   8 1
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11   10  13 2
            12   10  14 1
            13   11  15 2
            14   11  16 1
            15   12  17 1
            16   12  18 2
            17   13  19 1
            18   13  20 1
            19   14  21 1
            20   14  22 2
            21   15  23 1
            22   16  24 1
            23   16  25 2
            24   17  26 2
            25   17  27 1
            26   18  28 1
            27   20  29 1
            28   21  30 1
            29   24  31 1
            30   26  32 1
            31   29  33 1
            32   30  34 1
            33   33  35 1
            34   35  36 1
            35   15  19 1
            36   28  32 2
///
ENTRY       D02915                      Drug
NAME        Ammonia N 13 (USP);
            Ammonia N 13 (TN)
FORMULA     NH3
EXACT_MASS  16.0292
MOL_WEIGHT  17.0305
REMARK      ATC code: V09GX05
            Product: D02915<US>
EFFICACY    Diagnostic aid (cardiac imaging, liver imaging), Radioactive agent
DBLINKS     CAS: 34819-78-8
            PubChem: 17397072
            LigandBox: D02915
ATOM        1
            1   N0  N    13.5100  -12.4600
BOND        0
///
ENTRY       D02916                      Drug
NAME        Ammonia solution, strong (NF);
            Ammonia
FORMULA     NH3
EXACT_MASS  17.0265
MOL_WEIGHT  17.0305
REMARK      Same as: C00014
EFFICACY    Pharmaceutic aid (solvent, source of ammonia)
DBLINKS     CAS: 7664-41-7
            PubChem: 17397073
            ChEBI: 16134
            PDB-CCD: NH3
            LigandBox: D02916
            NIKKAJI: J3.748F
ATOM        1
            1   N0  N    22.0503  -17.2902
BOND        0
///
ENTRY       D02917                      Drug
NAME        Ammonia spirit, aromatic (USP)
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 8013-59-0
            PubChem: 17397074
///
ENTRY       D02918                      Drug
NAME        Ammonio methacrylate copolymer (NF)
EFFICACY    Pharmaceutic aid (coating agent)
DBLINKS     PubChem: 17397075
///
ENTRY       D02919                      Drug
NAME        Ammonium carbonate (NF)
FORMULA     HCO3. 2NH4. CH2NO2
EXACT_MASS  157.0699
MOL_WEIGHT  157.1258
EFFICACY    Pharmaceutic aid (source of ammonia)
DBLINKS     CAS: 8000-73-5
            PubChem: 17397076
            LigandBox: D02919
ATOM        10
            1   O6a O    13.0900  -10.5000
            2   C6a C    14.3024   -9.8000
            3   O6a O    15.5149  -10.5000 #-
            4   O6a O    14.3024   -8.4002
            5   N0  N    17.2200  -10.5700 #+
            6   N1a N    22.3300  -10.4300
            7   C6a C    23.5200   -9.7300
            8   O6a O    24.7800  -10.4300 #-
            9   O6a O    23.5200   -8.3300
            10  N0  N    26.4600  -10.5000 #+
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     6   7 1
            5     7   8 1
            6     7   9 2
BRACKET     1    11.7600  -11.5500   11.7600   -7.5600
            1    19.4600   -7.5600   19.4600  -11.5500
            1  1 #GEN
            2    20.6500  -11.4800   20.6500   -7.4900
            2    28.3500   -7.4900   28.3500  -11.4800
            2  1 #GEN
///
ENTRY       D02920                      Drug
NAME        Ammonium lactate (USAN);
            Lactic acid ammonium salt (INN);
            Lac-Hydrin (TN)
FORMULA     C3H5O3. NH4
EXACT_MASS  107.0582
MOL_WEIGHT  107.1085
REMARK      Product: D02920<US>
EFFICACY    Antipruritic (topical)
  DISEASE   Ichthyosis vulgaris [DS:H00735]
DBLINKS     CAS: 515-98-0
            PubChem: 17397077
            LigandBox: D02920
            NIKKAJI: J5.211F
ATOM        7
            1   C1c C     9.6039  -15.2081
            2   C6a C    10.7969  -14.5765
            3   C1a C     9.6039  -16.6116
            4   O1a O     8.3407  -14.5063
            5   O6a O    10.7969  -13.1730
            6   O6a O    11.9898  -15.2783 #-
            7   N0  N    14.4333  -15.2125 #+
BOND        5
            1     2   6 1
            2     1   2 1
            3     1   3 1
            4     1   4 1
            5     2   5 2
///
ENTRY       D02921                      Drug
NAME        Ammonium phosphate (NF)
FORMULA     HPO4. 2NH4
EXACT_MASS  132.03
MOL_WEIGHT  132.0562
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 7783-28-0
            PubChem: 17397078
            LigandBox: D02921
            NIKKAJI: J43.652F
ATOM        7
            1   P1b P    21.8358  -17.9162
            2   O1c O    21.8358  -16.5166
            3   O1c O    21.8358  -19.3158 #-
            4   O1c O    23.3053  -17.9162 #-
            5   O1c O    20.5062  -17.9162
            6   N0  N    26.5998  -17.9199 #+
            7   N0  N    26.5998  -17.9199 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    25.7600  -18.6200   25.7600  -17.1500
            1    28.7000  -17.1500   28.7000  -18.6200
            1  2
  ORIGINAL  1    6
  REPEAT    1    7
///
ENTRY       D02922                      Drug
NAME        Amodiaquine (USP/INN)
FORMULA     C20H22ClN3O
EXACT_MASS  355.1451
MOL_WEIGHT  355.8612
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Same as: C07626
            ATC code: P01BA06
            Chemical structure group: DG01017
EFFICACY    Antimalarial
COMMENT     Aminoquinoline derivative
TARGET      histamine N-methyltransferase (HNMT) [KO:K00546]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 86-42-0
            PubChem: 17397079
            ChEBI: 2674
            PDB-CCD: CQA
            LigandBox: D02922
            NIKKAJI: J4.258G
ATOM        25
            1   C8y C    18.4219  -17.2995
            2   C8y C    19.6826  -16.5991
            3   C8y C    17.2312  -16.5991
            4   C8x C    18.4219  -18.7003
            5   N1b N    20.8733  -17.2995
            6   C8x C    19.6826  -15.1983
            7   C8x C    16.0406  -17.2995
            8   N5x N    17.2312  -15.1983
            9   C8x C    17.2312  -19.4007
            10  C8y C    22.0640  -16.5991
            11  C8x C    18.4219  -14.4979
            12  C8y C    16.0406  -18.7003
            13  C8x C    23.2546  -17.2995
            14  C8x C    22.0640  -15.1983
            15  X   Cl   14.7799  -19.4007
            16  C8y C    24.5154  -16.5991
            17  C8x C    23.2546  -14.4979
            18  C1b C    25.7060  -17.2995
            19  C8y C    24.5154  -15.1983
            20  N1c N    26.8967  -16.5991
            21  O1a O    25.7060  -14.4979
            22  C1b C    28.1574  -17.2995
            23  C1b C    26.8967  -15.1983
            24  C1a C    29.3481  -16.5991
            25  C1a C    28.0874  -14.4979
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  12 1
            27   17  19 2
///
ENTRY       D02923                      Drug
NAME        Amorolfine (USAN/INN);
            Loceryl (TN)
FORMULA     C21H35NO
EXACT_MASS  317.2719
MOL_WEIGHT  317.5087
REMARK      ATC code: D01AE16
            Chemical structure group: DG00376
            Product (DG00376): D01720<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Morpholine derivative
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 78613-35-1
            PubChem: 17397080
            ChEBI: 599440
            LigandBox: D02923
            NIKKAJI: J389.118F
ATOM        23
            1   C8y C    17.8290  -17.2793
            2   C8x C    17.8290  -18.6727
            3   C8x C    19.0830  -19.3695
            4   C8y C    20.2674  -18.6727
            5   C8x C    20.2674  -17.2793
            6   C8x C    19.0830  -16.5827
            7   C1b C    21.4518  -19.3695
            8   C1c C    22.6360  -18.6727
            9   C1b C    23.8901  -19.3695
            10  N1y N    25.0744  -18.6727
            11  C1x C    26.2588  -19.3695
            12  C1y C    27.5131  -18.6727
            13  C1a C    22.6360  -17.2793
            14  C1x C    25.0744  -17.2793
            15  C1y C    26.2588  -16.5827
            16  O2x O    27.5129  -17.2793
            17  C1d C    16.6446  -16.5827
            18  C1b C    16.6446  -15.1893
            19  C1a C    15.3906  -17.2793
            20  C1a C    17.6199  -15.6073
            21  C1a C    15.3906  -14.4926
            22  C1a C    26.2411  -15.1647
            23  C1a C    28.7168  -19.4018
BOND        24
            1     4   5 1
            2    11  12 1
            3     5   6 2
            4     6   1 1
            5     8  13 1
            6    10  14 1
            7     4   7 1
            8    14  15 1
            9    12  16 1
            10    7   8 1
            11   15  16 1
            12    1   2 2
            13    1  17 1
            14    8   9 1
            15   17  18 1
            16    2   3 1
            17   17  19 1
            18    9  10 1
            19   17  20 1
            20    3   4 2
            21   18  21 1
            22   10  11 1
            23   15  22 1 #Down
            24   12  23 1 #Down
///
ENTRY       D02924                      Drug
NAME        Amotosalen hydrochloride (USAN)
FORMULA     C17H19NO4. HCl
EXACT_MASS  337.1081
MOL_WEIGHT  337.798
EFFICACY    Antibacterial
COMMENT     Photochemical trearment (light-activated psoralen derivative intended for use in the inactivation of viruses, bacteria, and leukocytes in platelet concentrates and fresh frozen plasma in blood bank settings)
DBLINKS     CAS: 161262-45-9
            PubChem: 17397081
            LigandBox: D02924
            NIKKAJI: J2.474.632A
ATOM        23
            1   C8y C    16.8700  -14.4200
            2   C8y C    16.8700  -15.8200
            3   C8x C    15.6800  -16.5200
            4   C8y C    14.4200  -15.8200
            5   C8y C    14.4200  -14.4200
            6   C8y C    15.6800  -13.7200
            7   C8y C    13.2300  -16.5200
            8   C8x C    12.0400  -15.8200
            9   C8y C    12.0400  -14.4200
            10  O7x O    13.2300  -13.7200
            11  O6a O    10.7800  -13.7200
            12  C1a C    13.2300  -17.9200
            13  O2x O    18.2000  -14.0700
            14  C8y C    18.9700  -15.2600
            15  C8y C    18.0600  -16.3100
            16  C1a C    20.4400  -15.2600
            17  C1a C    15.6800  -12.3200
            18  C1b C    18.4100  -17.6400
            19  O2a O    19.8100  -17.6400
            20  C1b C    20.5100  -18.8300
            21  C1b C    21.9100  -18.8300
            22  N1a N    22.6100  -20.0200
            23  X   Cl   26.4600  -16.9400
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15   2 1
            18   14  16 1
            19    6  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
///
ENTRY       D02925                      Drug
NAME        Amoxicillin sodium (USAN)
FORMULA     C16H18N3O5S. Na
EXACT_MASS  387.0865
MOL_WEIGHT  387.386
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA04
            Chemical structure group: DG00520
            Product (DG00520): D00229<JP/US>
            Product (mixture): D06485<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 34642-77-8
            PubChem: 17397082
            LigandBox: D02925
            NIKKAJI: J250.938E
ATOM        26
            1   C1y C    25.9451  -14.8660
            2   C5x C    25.9451  -16.2704
            3   N1y N    27.3495  -16.2704
            4   C1y C    27.3495  -14.8660
            5   C1y C    28.6836  -16.6916
            6   C1z C    29.5261  -15.5681
            7   S2x S    28.6836  -14.4446
            8   C1a C    30.5093  -16.5512
            9   C1a C    30.5093  -14.5850
            10  C6a C    29.1751  -18.0257
            11  O6a O    30.5794  -18.0257 #-
            12  O6a O    28.3324  -19.1492
            13  N1b N    24.7514  -14.1638
            14  C5a C    23.5577  -14.8660
            15  O5x O    24.7514  -16.9725
            16  O5a O    23.5577  -16.2704
            17  C1c C    22.3386  -14.1687
            18  C8y C    21.1466  -14.8637
            19  N1a N    22.3386  -12.7679
            20  C8x C    19.9334  -14.1633
            21  C8x C    18.7203  -14.8637
            22  C8y C    18.7203  -16.2645
            23  C8x C    19.9334  -16.9649
            24  C8x C    21.1466  -16.2645
            25  O1a O    17.4981  -16.9703
            26  Z   Na   32.2700  -18.1300 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1
///
ENTRY       D02926                      Drug
NAME        Amphecloral (USAN);
            Amfecloral (INN)
FORMULA     C11H12Cl3N
EXACT_MASS  263.0035
MOL_WEIGHT  264.5787
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 5581-35-1
            PubChem: 17397083
            LigandBox: D02926
            NIKKAJI: J8.005E
ATOM        15
            1   C8y C    16.2400  -16.1700
            2   C1b C    17.4300  -15.5400
            3   C8x C    16.2400  -17.5700
            4   C8x C    14.9800  -15.5400
            5   C1c C    18.6200  -16.1700
            6   C8x C    14.9800  -18.2700
            7   C8x C    13.7900  -16.1700
            8   C1a C    18.6200  -17.5700
            9   N2b N    19.8800  -15.5400
            10  C8x C    13.7900  -17.5700
            11  C2b C    21.0700  -16.1700
            12  C1d C    22.2600  -15.5400
            13  X   Cl   23.5200  -16.1700
            14  X   Cl   22.2600  -14.1400
            15  X   Cl   22.2600  -16.8700
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   12  15 1
///
ENTRY       D02927                      Drug
NAME        Amphomycin (USAN)
FORMULA     C58H91N13O20
EXACT_MASS  1289.6503
MOL_WEIGHT  1290.4182
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
EFFICACY    Antibacterial
COMMENT     Polypeptide
TARGET      dolichol-phosphate mannosyltransferase [KO:K00721]
INTERACTION  
DBLINKS     CAS: 1402-82-0
            PubChem: 17397084
            NIKKAJI: J300.880K
ATOM        91
            1   C5x C    33.1100   -8.6800
            2   N1x N    31.7100   -9.1000
            3   C1y C    34.3000   -9.4500
            4   C5x C    33.3900  -11.7600
            5   N1y N    34.3000  -10.8500
            6   C1a C    29.8900  -10.3600
            7   C1y C    31.2900  -10.3600
            8   N1y N    27.8600  -14.4200
            9   C1x C    27.8600  -15.8200
            10  C1a C    26.6700  -16.5200
            11  C1c C    25.4100  -15.8200
            12  C1c C    25.4100  -14.4200
            13  C5a C    26.6700  -13.7200
            14  C1a C    24.2200  -16.5200
            15  C5a C    23.0300  -14.4200
            16  N1b N    24.2200  -13.7200
            17  O5a O    26.6700  -12.3200
            18  C1y C    29.1900  -14.0000
            19  C1x C    29.9600  -15.1900
            20  C1x C    29.1200  -16.2400
            21  C5a C    29.8900  -12.8100
            22  N1b N    31.2900  -12.8100
            23  O5a O    29.1900  -11.5500
            24  C1y C    31.9900  -11.5500
            25  O5x O    33.7400  -13.1600
            26  C1x C    35.4900   -8.7500
            27  C1x C    36.6800   -9.3800
            28  C1x C    36.6800  -10.8500
            29  C1x C    35.4900  -11.5500
            30  O5x O    33.3900   -7.2800
            31  C1c C    21.8400  -13.7200
            32  C1c C    21.8400  -12.3200
            33  C1a C    23.0300  -11.6200
            34  N1b N    20.5800  -14.4200
            35  N1a N    20.5800  -11.6200
            36  O5a O    23.0300  -15.8200
            37  O5a O    21.8400  -16.5200
            38  C5a C    20.5800  -15.8200
            39  N1b N    19.3900  -18.7600
            40  C1b C    19.3900  -16.5200
            41  C1b C    19.3900  -21.5600
            42  C1c C    20.5800  -20.8600
            43  C5a C    20.5800  -19.4600
            44  C6a C    19.3900  -22.9600
            45  O6a O    20.5800  -23.6600
            46  N1b N    21.7700  -21.5600
            47  O6a O    18.1300  -23.6600
            48  C5a C    23.0300  -20.8600
            49  O5a O    23.0300  -19.4600
            50  O5a O    21.7700  -18.7600
            51  C1b C    24.2200  -21.5600
            52  O5a O    26.6700  -23.0300
            53  C5a C    26.6700  -21.6300
            54  N1b N    25.4100  -20.9300
            55  C1c C    27.8600  -20.9300
            56  C1b C    27.8600  -19.5300
            57  O5a O    27.8600  -23.7300
            58  C5a C    29.0500  -23.0300
            59  N1b N    29.0500  -21.6300
            60  O6a O    30.3100  -19.5300
            61  C6a C    29.0500  -18.8300
            62  O6a O    29.0500  -17.4300
            63  C1c C    30.3100  -23.7300
            64  N1c N    31.5000  -23.0300
            65  C1a C    31.5000  -21.6300
            66  O6a O    27.9300  -25.1300
            67  C6a C    29.1200  -25.8300
            68  C1b C    30.3100  -25.1300
            69  O6a O    29.1200  -27.2300
            70  O5a O    32.6900  -25.1300
            71  C5a C    32.6900  -23.7300
            72  O5a O    33.8800  -25.8300
            73  C5a C    35.1400  -25.1300
            74  N1b N    35.1400  -23.7300
            75  C1c C    33.9500  -23.0300
            76  O6a O    36.3300  -21.6300
            77  C6a C    35.1400  -20.9300
            78  C1b C    33.9500  -21.6300
            79  O6a O    35.1400  -19.5300
            80  C1b C    36.3300  -25.8300
            81  C2b C    37.5200  -25.1300
            82  C2b C    38.7800  -25.8300
            83  C1b C    39.9700  -25.1300
            84  C1b C    41.1600  -25.8300
            85  C1b C    42.4200  -25.1300
            86  C1b C    43.6100  -25.8300
            87  C1b C    44.8000  -25.1300
            88  C1c C    46.0600  -25.8300
            89  C1b C    47.2500  -25.1300
            90  C1a C    48.4400  -25.8300
            91  C1a C    46.0600  -27.2300
BOND        93
            1     1   3 1
            2     1   2 1
            3     4   5 1
            4     6   7 1
            5     8   9 1
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9     8  13 1
            10   11  14 1
            11   15  16 1
            12   12  16 1
            13   13  17 2
            14    8  18 1
            15   18  19 1
            16   19  20 1
            17   20   9 1
            18   18  21 1
            19   21  22 1
            20   21  23 2
            21   24  22 1
            22    7  24 1
            23    2   7 1
            24    4  24 1
            25    4  25 2
            26    3  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29   5 1
            31    3   5 1
            32    1  30 2
            33   15  31 1
            34   31  32 1
            35   32  33 1
            36   31  34 1
            37   32  35 1
            38   15  36 2
            39   37  38 2
            40   38  34 1
            41   39  40 1
            42   38  40 1
            43   41  42 1
            44   42  43 1
            45   39  43 1
            46   41  44 1
            47   44  45 2
            48   42  46 1
            49   44  47 1
            50   46  48 1
            51   48  49 2
            52   43  50 2
            53   48  51 1
            54   52  53 2
            55   53  54 1
            56   51  54 1
            57   53  55 1
            58   55  56 1
            59   57  58 2
            60   58  59 1
            61   55  59 1
            62   60  61 2
            63   56  61 1
            64   61  62 1
            65   58  63 1
            66   63  64 1
            67   64  65 1
            68   66  67 2
            69   67  68 1
            70   63  68 1
            71   67  69 1
            72   70  71 2
            73   64  71 1
            74   72  73 2
            75   73  74 1
            76   74  75 1
            77   71  75 1
            78   76  77 2
            79   77  78 1
            80   75  78 1
            81   77  79 1
            82   73  80 1
            83   80  81 1
            84   81  82 2
            85   82  83 1
            86   83  84 1
            87   84  85 1
            88   85  86 1
            89   86  87 1
            90   87  88 1
            91   88  89 1
            92   89  90 1
            93   88  91 1
///
ENTRY       D02928                      Drug
NAME        Amprolium (USP/INN);
            Amprovine (TN)
FORMULA     C14H19N4. Cl
EXACT_MASS  278.1298
MOL_WEIGHT  278.7805
EFFICACY    Coccidiostat (for poultry)
COMMENT     veterinary medicine
DBLINKS     CAS: 121-25-5
            PubChem: 17397085
            ChEBI: 85265
            LigandBox: D02928
            NIKKAJI: J300.494E
ATOM        19
            1   C8y C    18.0524  -17.5597
            2   C8x C    16.8411  -18.2591
            3   C8x C    16.8411  -19.6578
            4   C8x C    18.0524  -20.3572
            5   C8x C    19.2637  -19.6578
            6   N5y N    19.2637  -18.2591 #+
            7   C8x C    21.6864  -19.6578
            8   C8y C    21.6864  -18.2591
            9   C1b C    20.4751  -17.5597
            10  N5x N    22.8977  -20.3572
            11  C8y C    24.1091  -19.6578
            12  N5x N    24.1091  -18.2591
            13  C8y C    22.8977  -17.5597
            14  C1a C    18.0524  -16.1610
            15  N1a N    22.8977  -16.1610
            16  C1b C    25.3482  -20.3572
            17  C1b C    26.5596  -19.6578
            18  C1a C    27.7709  -20.3572
            19  X   Cl   20.0698  -14.4801 #-
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     6   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   13  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
///
ENTRY       D02929                      Drug
NAME        Ampyzine sulfate (USAN)
FORMULA     C6H9N3. H2SO4
EXACT_MASS  221.047
MOL_WEIGHT  221.2342
EFFICACY    Stimulant (central)
DBLINKS     CAS: 7082-29-3
            PubChem: 17397086
            LigandBox: D02929
            NIKKAJI: J244.738J
ATOM        14
            1   C8x C    18.1539  -12.0340
            2   C8x C    16.9512  -12.7532
            3   N5x N    16.9728  -14.1544
            4   C8x C    18.1970  -14.8364
            5   C8y C    19.3997  -14.1172
            6   N5x N    19.3782  -12.7159
            7   C1a C    20.6454  -16.2003
            8   N1c N    20.6240  -14.7992
            9   C1a C    21.8267  -14.0800
            10  S4a S    26.9178  -14.5697
            11  O1d O    28.3143  -14.5697
            12  O1d O    25.5214  -14.5394
            13  O1d O    26.9806  -15.9662
            14  O1d O    26.9213  -13.1731
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     5   8 1
            9     8   9 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   10  14 2
///
ENTRY       D02930                      Drug
NAME        Amquinate (USAN/INN)
FORMULA     C18H24N2O3
EXACT_MASS  316.1787
MOL_WEIGHT  316.3948
EFFICACY    Antimalarial
COMMENT     Hydroxyquinoline derivative
DBLINKS     CAS: 17230-85-2
            PubChem: 17397087
            LigandBox: D02930
            NIKKAJI: J9.082D
ATOM        23
            1   C8y C    18.2700   -5.1100
            2   C8y C    18.2700   -6.5100
            3   C8x C    19.4824   -7.2100
            4   C8y C    20.6949   -6.5100
            5   C8y C    20.6949   -5.1100
            6   C8x C    19.4824   -4.4100
            7   C8y C    21.9073   -7.2100
            8   C8y C    23.1197   -6.5100
            9   C8x C    23.1197   -5.1100
            10  N5x N    21.9073   -4.4100
            11  N1c N    17.0576   -4.4100
            12  C1b C    15.8451   -5.1100
            13  C1b C    15.8451   -6.5100
            14  C1b C    17.0576   -7.2100
            15  C1a C    14.6327   -4.4100
            16  C1a C    14.6327   -7.2100
            17  C7a C    24.3322   -7.2100
            18  O7a O    25.5446   -6.5100
            19  C1b C    17.0576   -3.0102
            20  C1a C    15.8620   -2.3198
            21  O1a O    21.9073   -8.6100
            22  O6a O    24.3322   -8.6097
            23  C1a C    26.7611   -7.2123
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16   12  15 1
            17   13  16 1
            18    8  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 1
            22    7  21 1
            23   17  22 2
            24   18  23 1
///
ENTRY       D02931                      Drug
NAME        Amylene hydrate (NF)
FORMULA     C5H12O
EXACT_MASS  88.0888
MOL_WEIGHT  88.1482
REMARK      Same as: C21401
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 75-85-4
            PubChem: 17397088
            ChEBI: 132750
            LigandBox: D02931
            NIKKAJI: J4.164E
ATOM        6
            1   C1b C     9.1299  -13.5270
            2   C1d C     7.9323  -12.8327
            3   C1a C    10.3336  -12.8327
            4   C1a C     6.7286  -13.5270
            5   C1a C     7.9323  -11.4506
            6   O1a O     7.9323  -14.2327
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
///
ENTRY       D02932                      Drug
NAME        Anagestone acetate (USAN);
            Anatropin (TN)
FORMULA     C24H36O3
EXACT_MASS  372.2664
MOL_WEIGHT  372.5408
EFFICACY    Replenisher (progetin)
DBLINKS     CAS: 3137-73-3
            PubChem: 17397089
            LigandBox: D02932
            NIKKAJI: J7.684H
ATOM        27
            1   C1x C     7.5600  -10.1500
            2   C1x C     7.5600  -11.5500
            3   C2x C     8.7724  -12.2500
            4   C2y C     9.9849  -11.5500
            5   C1z C     9.9849  -10.1500
            6   C1x C     8.7724   -9.4500
            7   C1y C    11.1973  -12.2500
            8   C1x C    12.4097  -11.5500
            9   C1y C    12.4097  -10.1500
            10  C1y C    11.1973   -9.4500
            11  C1y C    13.6222   -9.4500
            12  C1z C    13.6222   -8.0500
            13  C1x C    12.4097   -7.3500
            14  C1x C    11.1973   -8.0500
            15  C1x C    16.0470   -9.4500
            16  C1x C    16.0470   -8.0500
            17  C1z C    14.8346   -7.3500
            18  C1a C    11.1973  -13.6500
            19  O7a O    16.0470   -6.6500
            20  C1a C     9.9849   -8.7500
            21  C1a C    13.6222   -6.6500
            22  C5a C    14.8346   -5.9500
            23  O5a O    16.0511   -5.2477
            24  C1a C    13.6262   -5.2523
            25  C7a C    17.2466   -7.3427
            26  C1a C    18.4359   -6.6560
            27  O6a O    17.2467   -8.7497
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1 #Down
            22   17  19 1 #Down
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   19  25 1
            29   25  26 1
            30   25  27 2
///
ENTRY       D02933                      Drug
NAME        Anagrelide hydrochloride (USP);
            Agrylin (TN);
            Xagrid (TN)
FORMULA     C10H7Cl2N3O. HCl
EXACT_MASS  290.9733
MOL_WEIGHT  292.549
CLASS       Cardiovascular agent
             DG01507  Phosphodiesterase III inhibitor
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: L01XX35
            Chemical structure group: DG00727
            Product (DG00727): D10255<JP/US>
EFFICACY    Thrombocythemia treatment, Platelet aggregation inhibitor, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 58579-51-4
            PubChem: 17397090
            ChEBI: 55345
            LigandBox: D02933
            NIKKAJI: J244.913G
ATOM        17
            1   N1y N     9.8700   -6.3000
            2   C2y C     9.8700   -7.7000
            3   N2x N     8.6800   -8.4000
            4   C8y C     7.4200   -7.7000
            5   C8y C     7.4200   -6.3000
            6   C1x C     8.6100   -5.6000
            7   C8y C     6.2076   -5.6000
            8   C8y C     4.9951   -6.3000
            9   C8x C     4.9951   -7.7000
            10  C8x C     6.2076   -8.4000
            11  X   Cl    6.2076   -4.2000
            12  X   Cl    3.7827   -5.6000
            13  N1x N    11.2015   -8.1326
            14  C5x C    12.0244   -7.0000
            15  C1x C    11.2015   -5.8674
            16  O5x O    13.4244   -7.0000
            17  X   Cl   16.7300   -7.9800
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   1 1
            6     1   2 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   4 1
            12    7  11 1
            13    8  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17    1  15 1
            18   14  16 2
///
ENTRY       D02934                      Drug
NAME        Anakinra (USAN/INN);
            Kineret (TN)
FORMULA     C759H1186N208O232S10
EXACT_MASS  17246.4608
MOL_WEIGHT  17257.4425
SEQUENCE    MRPSGRKSSK MQAFRIWDVN QKTFYLRNNQ LVAGYLQGPN VNLEEKIDVV PIEPHALFLG
            IHGGKMCLSC VKSGDETRLQ LEAVNITDLS ENRKQDKRFA FIRSDSGPTT SFESAACPGW
            FLCTAMEADQ PVSLTNMPDE GVMVTKFYFQ EDE
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC03
            Product: D02934<US>
EFFICACY    Anti-inflammatory, Immunosuppressant
  DISEASE   Active rheumatoid arthritis [DS:H00630]
            Cryopyrin-associated periodic syndromes [DS:H00282]
COMMENT     recombinant form of human IL-1 receptor antagonist (rhuIL-1Ra) [HSA:3557] [KO:K05481]
            Treatment of inflammatory bowel disease
TARGET      IL1R (CD121) [HSA:3554 7850] [KO:K04386 K04387]
INTERACTION  
DBLINKS     CAS: 143090-92-0
            PubChem: 17397091
            NIKKAJI: J2.104.924G
///
ENTRY       D02935                      Drug
NAME        Anaritide acetate (USAN)
FORMULA     C112H175N39O35S3. (C2H4O2)x
SEQUENCE    Arg Ser Ser Cys Phe Gly Gly Arg Met Asp Arg Ile Gly Ala Gln Ser
            Gly Leu Gly Cys Asn Ser Phe Arg Tyr (Disulfide bridge: 4-20)
  TYPE      Peptide
EFFICACY    Antihypertensive, Diuretic, Vasodilator, Atrial natriuretic peptide receptor agonist
TARGET      NPR [HSA:4881 4882] [KO:K12323 K12324]
DBLINKS     CAS: 104595-79-1
            PubChem: 17397092
///
ENTRY       D02936                      Drug
NAME        Anazolene sodium (USAN/INN)
FORMULA     C26H16N3O10S3. 3Na
EXACT_MASS  694.9691
MOL_WEIGHT  695.5836
EFFICACY    Diagnostic aid (blood volume and cardiac output determination)
DBLINKS     CAS: 3861-73-2
            PubChem: 17397093
            LigandBox: D02936
            NIKKAJI: J8.267H
ATOM        45
            1   C8y C    16.3672  -12.2108
            2   C8y C    16.3672  -13.5433
            3   C8y C    17.5595  -14.2446
            4   C8y C    18.7517  -13.5433
            5   C8x C    18.7517  -12.2108
            6   C8x C    17.5595  -11.5094
            7   C8y C    15.1048  -14.2446
            8   C8x C    15.1048  -15.6472
            9   C8x C    16.3672  -16.3486
            10  C8x C    17.5595  -15.6472
            11  N2b N    20.0141  -14.3147
            12  N2b N    20.0141  -15.6472
            13  C8y C    21.2064  -16.3486
            14  C8y C    21.2064  -17.7513
            15  C8y C    22.3987  -18.4526
            16  C8x C    23.5910  -17.7513
            17  C8y C    23.5910  -16.3486
            18  C8x C    22.3987  -15.6472
            19  C8y C    19.9440  -18.4526
            20  C8x C    19.9440  -19.8553
            21  C8y C    21.2064  -20.5566
            22  C8x C    22.3987  -19.8553
            23  N1b N    15.1496  -11.5144
            24  C8y C    15.1437  -10.1071
            25  C8x C    16.3787   -9.3868
            26  C8x C    16.3726   -7.9842
            27  C8x C    15.1548   -7.2882
            28  C8x C    13.9197   -8.0085
            29  C8x C    13.9259   -9.4111
            30  S4a S    13.8959  -13.5333
            31  O1a O    18.7351  -17.7412
            32  S4a S    21.2236  -21.9592
            33  O1d O    21.2236  -23.3619 #-
            34  O1d O    12.6810  -12.8320 #-
            35  O1d O    14.6020  -12.3218
            36  O1d O    13.1894  -14.7452
            37  O1d O    22.6091  -21.9507
            38  O1d O    19.8037  -21.9679
            39  S4a S    24.8086  -15.6521
            40  O1d O    26.0233  -14.9508 #-
            41  O1d O    25.4987  -16.8537
            42  O1d O    24.1015  -14.4214
            43  Z   Na    9.2838  -14.3147 #+
            44  Z   Na   21.2064  -25.1153 #+
            45  Z   Na   28.0094  -14.6654 #+
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   15  22 1
            26    1  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34    7  30 1
            35   19  31 1
            36   21  32 1
            37   32  33 1
            38   30  34 1
            39   30  35 2
            40   30  36 2
            41   32  37 2
            42   32  38 2
            43   17  39 1
            44   39  40 1
            45   39  41 2
            46   39  42 2
///
ENTRY       D02937                      Drug
NAME        Ancestim (USAN/INN);
            Ancestim (genetical recombination) (JAN);
            Stemgen (TN)
FORMULA     C1662H2650N422O512S18
EXACT_MASS  37288.9271
MOL_WEIGHT  37312.5146
SEQUENCE    MEGICRNRVT NNVKDVTKLV ANLPKDYMIT LKYVPGMDVL PSHCWISEMV VQLSDSLTDL
            LDKFSNISEG LSNYSIIDKL VNIVDDLVEC VKENSSKDLK KSFKSPEPRL FTPEEFFRIF
            NRSIDAFKDF VVASETSDCV VSSTLSPEKD SRVSVTKPFM LPPVAA
            (Disulfide bridge: 5-90, 44-139)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
REMARK      ATC code: L03AA12
EFFICACY    Hematopoietic adjuvant (stem cell factor)
COMMENT     Recombinant methionyl human SCF [HSA:4254] [KO:K05461]
            Treatment of anemia
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
DBLINKS     CAS: 163545-26-4
            PubChem: 17397094
///
ENTRY       D02938                      Drug
NAME        Ancrod (USAN/INN);
            Viprinex (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
REMARK      ATC code: B01AD09
EFFICACY    Anticoagulant
INTERACTION  
DBLINKS     CAS: 9046-56-4
            PubChem: 17397095
            NIKKAJI: J1.626.473C
///
ENTRY       D02939                      Drug
NAME        Angiotensin amide (USAN);
            Angiotensinamide (INN)
FORMULA     C49H70N14O11
EXACT_MASS  1030.5348
MOL_WEIGHT  1031.1673
SEQUENCE    NRVYVHPF-NH2
  TYPE      Peptide
REMARK      ATC code: C01CX06
EFFICACY    Vasoconstrictor, Angiotensin II receptor agonist
COMMENT     Angiotensin analog
TARGET      AGTR1 [HSA:185] [KO:K04166]
            AGTR2 [HSA:186] [KO:K04167]
DBLINKS     CAS: 53-73-6
            PubChem: 17397096
            LigandBox: D02939
            NIKKAJI: J213.538H
ATOM        74
            1   C1y C    37.8890  -24.1549
            2   N1y N    36.5455  -24.1549
            3   C1x C    36.1305  -25.4326
            4   C1x C    37.2173  -26.2223
            5   C1x C    38.3043  -25.4326
            6   C5a C    39.0525  -23.4832
            7   N1b N    40.2160  -24.1549
            8   C1c C    41.3794  -23.4832
            9   C1b C    42.5429  -24.1549
            10  O5a O    39.0525  -22.1398
            11  C6a C    41.3794  -22.1398
            12  O6a O    42.5449  -21.4669
            13  O6a O    40.2179  -21.4692
            14  C8y C    43.7089  -23.4817
            15  C8x C    44.8743  -24.1546
            16  C8x C    46.0378  -23.4829
            17  C8x C    46.0378  -22.1394
            18  C8x C    44.8724  -21.4665
            19  C8x C    43.7089  -22.1383
            20  C5a C    35.3821  -23.4832
            21  C1c C    34.2187  -24.1549
            22  N1b N    33.0553  -23.4832
            23  C5a C    31.8918  -24.1549
            24  C1c C    30.7283  -23.4832
            25  N1b N    29.5650  -24.1549
            26  C5a C    28.4014  -23.4832
            27  O5a O    35.3821  -22.1398
            28  C1b C    34.2187  -27.5580
            29  C8y C    35.3857  -28.2317
            30  C8x C    35.5264  -29.5702
            31  N5x N    36.8427  -29.8501
            32  C8x C    37.5157  -28.6846
            33  N4x N    36.6151  -27.6845
            34  O5a O    31.8918  -25.5018
            35  C1c C    30.7283  -21.4590
            36  C1a C    31.8934  -20.7863
            37  C1a C    29.5658  -20.7878
            38  C1c C    27.2056  -24.1738
            39  O5a O    28.4013  -22.1254
            40  N1b N    26.0205  -23.4898
            41  C5a C    24.8416  -24.1683
            42  C1c C    23.6621  -23.4873
            43  N1b N    22.4826  -24.1683
            44  C5a C    21.3031  -23.4873
            45  C1c C    20.1235  -24.1683
            46  N1b N    18.9440  -23.4873
            47  C5a C    17.7645  -24.1683
            48  O5a O    24.8407  -25.5302
            49  C1c C    23.6621  -21.5786
            50  C1a C    22.4813  -20.8968
            51  C1a C    24.8403  -20.8984
            52  O5a O    21.3031  -22.1253
            53  C1c C    16.5829  -23.4861
            54  O5a O    17.7645  -25.5334
            55  C1b C    15.3992  -24.1696
            56  N1a N    16.5829  -22.1275
            57  C5a C    14.2200  -23.4888
            58  N1a N    13.0386  -24.1709
            59  O5a O    14.2201  -22.1275
            60  C1b C    20.1236  -25.5334
            61  C1b C    21.3022  -26.2138
            62  C1b C    21.3020  -27.5781
            63  N1b N    22.4810  -28.2607
            64  C2c C    22.4794  -29.6231
            65  N1a N    23.6585  -30.3057
            66  N2a N    21.3030  -30.3004
            67  C1b C    27.2057  -25.8760
            68  C8y C    28.3871  -26.5579
            69  C8x C    28.3872  -27.9197
            70  C8x C    29.5671  -28.6008
            71  C8y C    30.7470  -27.9195
            72  C8x C    30.7468  -26.5577
            73  C8x C    29.5668  -25.8766
            74  O1a O    31.9442  -28.6108
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 2
            11    8  11 1
            12   11  12 1
            13   11  13 2
            14    9  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    2  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   20  27 2
            29   21  28 1
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   29  33 1
            36   23  34 2
            37   24  35 1
            38   35  36 1
            39   35  37 1
            40   26  38 1
            41   26  39 2
            42   38  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   45  44 1
            48   45  46 1
            49   46  47 1
            50   41  48 2
            51   42  49 1
            52   49  50 1
            53   49  51 1
            54   44  52 2
            55   47  53 1
            56   47  54 2
            57   53  55 1
            58   53  56 1
            59   55  57 1
            60   57  58 1
            61   57  59 2
            62   45  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   64  66 2
            69   38  67 1
            70   67  68 1
            71   68  69 2
            72   69  70 1
            73   70  71 2
            74   71  72 1
            75   72  73 2
            76   68  73 1
            77   71  74 1
///
ENTRY       D02940                      Drug
NAME        Anidoxime (USAN/INN)
FORMULA     C21H27N3O3
EXACT_MASS  369.2052
MOL_WEIGHT  369.4574
EFFICACY    Analgesic
DBLINKS     CAS: 34297-34-2
            PubChem: 17397097
            LigandBox: D02940
            NIKKAJI: J19.267H
ATOM        27
            1   C8x C    19.0519  -12.2453
            2   C8y C    19.0519  -13.6498
            3   C8x C    20.2682  -14.3520
            4   C8x C    21.4846  -13.6498
            5   C8y C    21.4846  -12.2453
            6   C8x C    20.2682  -11.5430
            7   N1b N    22.7197  -11.5320
            8   O2a O    17.8356  -14.3520
            9   C7a C    23.9288  -12.2299
            10  O7a O    25.1149  -11.5449
            11  N2b N    26.3127  -12.2364
            12  C1a C    16.6232  -13.6520
            13  O6a O    23.9288  -13.6299
            14  C1b C    28.7376  -12.2364
            15  C2c C    27.5251  -11.5364
            16  C8y C    27.5251  -10.1364
            17  C8x C    28.7376   -9.4364
            18  C8x C    28.7376   -8.0364
            19  C8x C    27.5251   -7.3364
            20  C8x C    26.3127   -8.0364
            21  C8x C    26.3127   -9.4364
            22  C1b C    31.1624  -13.6364
            23  N1c N    31.1624  -12.2364
            24  C1b C    29.9500  -11.5364
            25  C1a C    32.3749  -14.3364
            26  C1a C    33.5873  -12.2364
            27  C1b C    32.3749  -11.5364
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13    9  13 2
            14   14  15 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   22  23 1
            24   23  24 1
            25   14  24 1
            26   22  25 1
            27   26  27 1
            28   23  27 1
///
ENTRY       D02941                      Drug
NAME        Anileridine (USP/INN)
FORMULA     C22H28N2O2
EXACT_MASS  352.2151
MOL_WEIGHT  352.4699
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
REMARK      ATC code: N01AH05
            Chemical structure group: DG00794
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 144-14-9
            PubChem: 17397098
            ChEBI: 61203
            LigandBox: D02941
            NIKKAJI: J5.827K
ATOM        26
            1   C8x C    21.6659  -15.7746
            2   C8y C    21.6659  -17.1770
            3   C8x C    22.8804  -17.8782
            4   C8x C    24.0950  -17.1770
            5   C8x C    24.0950  -15.7746
            6   C8x C    22.8804  -15.0734
            7   C1z C    20.4515  -17.8782
            8   C1x C    19.2540  -17.1866
            9   C1x C    18.0394  -17.8877
            10  N1y N    18.0392  -19.2901
            11  C1x C    19.2367  -19.9817
            12  C1x C    20.4513  -19.2806
            13  C1b C    16.8143  -19.9972
            14  C7a C    21.1527  -19.0927
            15  O7a O    22.5773  -19.0931
            16  O6a O    20.4668  -20.2806
            17  C1b C    23.2684  -20.2906
            18  C1a C    24.6808  -20.2911
            19  C1b C    15.6013  -19.2968
            20  C8y C    14.3854  -19.9986
            21  C8x C    13.2083  -19.3188
            22  C8x C    11.9958  -20.0187
            23  C8y C    11.9957  -21.4187
            24  C8x C    13.1728  -22.0985
            25  C8x C    14.3853  -21.3986
            26  N1a N    10.7635  -22.1302
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   13  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
///
ENTRY       D02942                      Drug
NAME        Anileridine hydrochloride (USP);
            Leritine (TN)
FORMULA     C22H28N2O2. 2HCl
EXACT_MASS  424.1684
MOL_WEIGHT  425.3918
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
REMARK      ATC code: N01AH05
            Chemical structure group: DG00794
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 126-12-5
            PubChem: 17397099
            LigandBox: D02942
            NIKKAJI: J281.179K
ATOM        28
            1   X   Cl   32.3482  -18.2320
            2   C8x C    23.8656  -14.5362
            3   C8y C    23.8656  -15.9406
            4   C8x C    25.0818  -16.6427
            5   C8x C    26.2980  -15.9406
            6   C8x C    26.2980  -14.5362
            7   C8x C    25.0818  -13.8341
            8   C1z C    22.6495  -16.6427
            9   C1x C    21.4504  -15.9502
            10  C1x C    20.2341  -16.6522
            11  N1y N    20.2339  -18.0566
            12  C1x C    21.4331  -18.7491
            13  C1x C    22.6493  -18.0470
            14  C1b C    19.0074  -18.7646
            15  C7a C    23.3517  -17.8589
            16  O7a O    24.7783  -17.8593
            17  O6a O    22.6649  -19.0484
            18  C1b C    25.4703  -19.0584
            19  C1a C    26.8846  -19.0589
            20  C1b C    17.7927  -18.0633
            21  C8y C    16.5751  -18.7660
            22  C8x C    15.3964  -18.0853
            23  C8x C    14.1822  -18.7862
            24  C8y C    14.1821  -20.1881
            25  C8x C    15.3609  -20.8688
            26  C8x C    16.5750  -20.1679
            27  N1a N    12.9483  -20.9005
            28  X   Cl   32.3482  -18.2320
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14   11  14 1
            15    8  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  27 1
BRACKET     1    30.5200  -19.1100   30.5200  -17.0800
            1    33.3900  -17.0800   33.3900  -19.1100
            1  2
  ORIGINAL  1    1
  REPEAT    1   28
///
ENTRY       D02943                      Drug
NAME        Anilopam hydrochloride (USAN)
FORMULA     C20H26N2O. 2HCl
EXACT_MASS  382.1579
MOL_WEIGHT  383.3551
EFFICACY    Analgesic
DBLINKS     CAS: 53716-45-3
            PubChem: 17397100
            LigandBox: D02943
            NIKKAJI: J244.894G
ATOM        25
            1   C1x C    16.2400  -17.8500
            2   C8y C    15.4000  -16.7300
            3   C8y C    15.7500  -15.4000
            4   C1x C    17.0100  -14.7700
            5   C1y C    17.6400  -17.8500
            6   C1x C    18.2000  -15.4000
            7   N1y N    18.4800  -16.8000
            8   C1a C    18.2000  -19.1100
            9   C8x C    14.7700  -14.4200
            10  C8x C    13.3700  -14.7700
            11  C8y C    13.0200  -16.1000
            12  C8x C    14.0700  -17.0800
            13  C1b C    19.8403  -17.1310
            14  C1b C    20.7830  -16.1434
            15  C8y C    22.1559  -16.4770
            16  C8x C    22.5456  -17.8041
            17  C8x C    23.9061  -18.1342
            18  C8y C    24.8723  -17.1209
            19  C8x C    24.4826  -15.7938
            20  C8x C    23.1221  -15.4637
            21  N1a N    26.2180  -17.4478
            22  O2a O    11.6750  -16.4886
            23  C1a C    10.6893  -15.5409
            24  X   Cl   24.0100  -14.0700
            25  X   Cl   24.0100  -14.0700
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     3   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    2  12 2
            14    7  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   11  22 1
            25   22  23 1
BRACKET     1    22.6100  -14.8400   22.6100  -13.3000
            1    24.8500  -13.3000   24.8500  -14.8400
            1  2
  ORIGINAL  1   24
  REPEAT    1   25
///
ENTRY       D02944                      Drug
NAME        Anirolac (USAN/INN)
FORMULA     C16H15NO4
EXACT_MASS  285.1001
MOL_WEIGHT  285.2946
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
INTERACTION  
DBLINKS     CAS: 66635-85-6
            PubChem: 17397101
            LigandBox: D02944
            NIKKAJI: J82.338D
ATOM        21
            1   C8y C    24.8035  -17.4234
            2   C5a C    26.0109  -18.1205
            3   C8y C    27.2184  -17.4234
            4   C8x C    27.2184  -16.0292
            5   C8x C    24.8035  -16.0292
            6   O5a O    26.0109  -19.5148
            7   N4y N    28.5444  -17.8542
            8   C8y C    29.3639  -16.7263
            9   C8x C    28.5444  -15.5984
            10  C8x C    23.5961  -15.3321
            11  C8y C    22.3886  -16.0292
            12  C8x C    22.3886  -17.4234
            13  C8x C    23.5961  -18.1205
            14  O2a O    21.1812  -15.3321
            15  C1a C    19.9738  -16.0292
            16  C1x C    29.2415  -19.0617
            17  C1x C    30.6052  -18.7718
            18  C1y C    30.7509  -17.3852
            19  C6a C    31.9363  -16.6566
            20  O6a O    33.1438  -17.3537
            21  O6a O    31.9363  -15.2624
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     1   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    5  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    1  13 2
            15   11  14 1
            16   14  15 1
            17    7  16 1
            18   16  17 1
            19   17  18 1
            20   18   8 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
///
ENTRY       D02945            Crude     Drug
NAME        Anise oil (NF)
SOURCE      Pimpinella anisum [TAX:271192], Illicium verum [TAX:124778]
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     anise crushed fruits
            Obtained by steam distillation
            Major component: Anethole [CPD:C10428]
DBLINKS     CAS: 8007-70-3
            PubChem: 17397102
///
ENTRY       D02947                      Drug
NAME        Anistreplase (USAN/INN);
            Eminase (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
REMARK      ATC code: B01AD03
EFFICACY    Fibrinolytic, Tissue plasminogen activator (t-PA)
COMMENT     recombinant tissue plasminogen activator (rt-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 81669-57-0
            PubChem: 17397104
///
ENTRY       D02948                      Drug
NAME        Anitrazafen (USAN/INN)
FORMULA     C18H17N3O2
EXACT_MASS  307.1321
MOL_WEIGHT  307.3465
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 63119-27-7
            PubChem: 17397105
            LigandBox: D02948
            NIKKAJI: J19.223F
ATOM        23
            1   C8y C    24.4300  -16.8000
            2   C8y C    24.4300  -18.2000
            3   N5x N    25.6424  -18.9000
            4   N5x N    26.8549  -18.2000
            5   C8y C    26.8549  -16.8000
            6   N5x N    25.6424  -16.1000
            7   C8y C    23.2176  -16.1000
            8   C8x C    23.2176  -14.7002
            9   C8x C    22.0051  -14.0002
            10  C8y C    20.7927  -14.7002
            11  C8x C    20.7927  -16.1000
            12  C8x C    22.0051  -16.8000
            13  C8y C    23.2176  -18.9000
            14  C8x C    22.0221  -18.2096
            15  C8x C    20.8096  -18.9095
            16  C8y C    20.8094  -20.3095
            17  C8x C    22.0049  -20.9999
            18  C8x C    23.2174  -20.3000
            19  C1a C    28.0860  -16.0890
            20  O2a O    19.5866  -21.0154
            21  C1a C    18.3777  -20.3174
            22  O2a O    19.5782  -13.9990
            23  C1a C    18.3818  -14.6899
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    5  19 1
            22   16  20 1
            23   20  21 1
            24   10  22 1
            25   22  23 1
///
ENTRY       D02949                      Drug
NAME        Anoxomer (USAN)
FORMULA     (C10H14O2)u. (C10H10)v. (C10H14O)w. (C7H8O2)x. (C15H16O2)y. (C7H8O)z
EFFICACY    Pharmaceutic aid (antioxidant), Food additive
DBLINKS     CAS: 60837-57-2
            PubChem: 17397106
///
ENTRY       D02950                      Drug
NAME        Antazoline phosphate (USP)
FORMULA     C17H19N3. H3PO4
EXACT_MASS  363.1348
MOL_WEIGHT  363.348
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R01AC04 R06AX05
            Chemical structure group: DG01037
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 154-68-7
            PubChem: 17397107
            LigandBox: D02950
            NIKKAJI: J244.805J
ATOM        25
            1   C8y C    13.4388  -14.4183
            2   C8x C    13.4388  -15.8182
            3   C8x C    14.6511  -16.5181
            4   C8y C    15.8634  -15.8182
            5   N1c N    15.8634  -14.4183
            6   C1b C    14.6511  -13.7184
            7   C8x C    17.0757  -16.5181
            8   N1x N    18.2879  -15.8182
            9   C2y C    18.2879  -14.4183
            10  C1b C    17.0757  -13.7184
            11  C8x C    12.2266  -13.7184
            12  C8x C    11.0142  -14.4183
            13  C8x C    11.0142  -15.8182
            14  C8x C    12.2266  -16.5181
            15  C8x C    14.6511  -17.9179
            16  C8x C    15.8634  -18.6178
            17  C8x C    17.0757  -17.9179
            18  C1x C    19.6193  -16.2507
            19  C1x C    20.4421  -15.1183
            20  N2x N    19.6193  -13.9858
            21  P1b P    24.9376  -15.6032
            22  O1c O    24.9304  -14.2024
            23  O1c O    26.3385  -15.6032
            24  O1c O    23.5367  -15.5961
            25  O1c O    24.9304  -17.0041
BOND        26
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    1  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14   2 2
            15    3  15 2
            16   15  16 1
            17   16  17 2
            18   17   7 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22    9  20 2
            23   21  22 2
            24   21  23 1
            25   21  24 1
            26   21  25 1
///
ENTRY       D02951                      Drug
NAME        Anthelmycin (USAN);
            Antelmycin (INN)
FORMULA     C21H37N5O14
EXACT_MASS  583.2337
MOL_WEIGHT  583.5436
REMARK      Same as: C22192
EFFICACY    Anthelmintic
DBLINKS     CAS: 12706-94-4
            PubChem: 17397108
            ChEBI: 88275
            LigandBox: D02951
            NIKKAJI: J342.166J
ATOM        40
            1   C8y C    17.3370  -17.8661
            2   N4y N    17.3370  -19.1656
            3   C8x C    16.2325  -19.8154
            4   C8x C    15.0629  -19.1656
            5   C8y C    15.0629  -17.8661
            6   N5x N    16.2325  -17.2164
            7   O5x O    18.4651  -17.2209
            8   N1a N    13.9429  -17.2071
            9   C1y C    18.4651  -19.8108
            10  O1a O    17.3476  -21.7646
            11  C1y C    18.4703  -21.1103
            12  C1y C    19.5983  -21.7554
            13  C1y C    20.7211  -21.1011
            14  C1y C    20.7158  -19.8016
            15  O2x O    19.5878  -19.1564
            16  N1a N    21.8491  -21.7463
            17  O2a O    22.9666  -19.7925
            18  C1c C    21.8385  -19.1473
            19  O1a O    19.6036  -23.0641
            20  C1c C    21.8330  -13.6429
            21  C1y C    24.0963  -19.1339
            22  O2x O    25.2173  -19.7925
            23  C1b C    27.4681  -19.7925
            24  C1y C    26.3427  -19.1428
            25  C1y C    26.3574  -17.8518
            26  C1y C    25.2363  -17.1932
            27  C1y C    24.1060  -17.8345
            28  N1a N    25.2464  -15.9170
            29  O1a O    27.4910  -17.2116
            30  O1a O    22.9910  -17.1795
            31  O1a O    28.5871  -19.1466
            32  C1c C    22.9456  -12.9931
            33  C1c C    24.0710  -13.6428
            34  C1c C    25.1964  -12.9931
            35  C1b C    26.3217  -13.6428
            36  O1a O    27.4472  -12.9931
            37  O1a O    20.6962  -12.9908
            38  O1a O    22.9423  -11.6937
            39  O1a O    24.0710  -14.9421
            40  O1a O    25.1964  -11.6936
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     5   8 1
            9     2   9 1
            10   10  11 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
            17   13  16 1
            18   17  18 1
            19   14  18 1
            20   12  19 1
            21   18  20 1
            22   17  21 1
            23   22  21 1
            24   23  24 1
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   21  27 1
            30   26  28 1
            31   25  29 1
            32   27  30 1
            33   23  31 1
            34   20  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   20  37 1
            40   32  38 1
            41   33  39 1
            42   34  40 1
///
ENTRY       D02952                      Drug
NAME        Anthramycin (USAN);
            Antramycin (INN)
FORMULA     C16H17N3O4
EXACT_MASS  315.1219
MOL_WEIGHT  315.3239
EFFICACY    Antineoplastic
DBLINKS     CAS: 4803-27-4
            PubChem: 17397109
            ChEBI: 40699
            LigandBox: D02952
            NIKKAJI: J3.719B
ATOM        23
            1   C8y C    24.3600  -16.7300
            2   N1x N    25.2700  -17.7800
            3   C1y C    26.6700  -17.7800
            4   C1y C    27.5100  -16.5900
            5   C8y C    24.6400  -15.3300
            6   N1y N    27.1600  -15.2600
            7   C5x C    25.8300  -14.7000
            8   C8y C    23.0300  -17.1500
            9   C8y C    21.9800  -16.2400
            10  C8x C    22.2600  -14.8400
            11  C8x C    23.5900  -14.4200
            12  C2x C    28.3500  -14.4900
            13  C2y C    29.4000  -15.4000
            14  C1x C    28.9100  -16.5900
            15  O5x O    25.8300  -13.3000
            16  C1a C    20.6500  -16.6600
            17  O1a O    22.7500  -18.4800
            18  O1a O    27.3000  -19.0400
            19  C2b C    30.8000  -15.4000
            20  C2b C    31.5000  -14.2100
            21  C5a C    32.9000  -14.2100
            22  N1a N    33.6000  -12.9500
            23  O5a O    33.6000  -15.4000
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11   5 2
            13    6  12 1
            14   12  13 2
            15   13  14 1
            16    4  14 1
            17    7  15 2
            18    9  16 1
            19    8  17 1
            20    3  18 1
            21   13  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 1
            25   21  23 2
///
ENTRY       D02953            Mixture   Drug
NAME        Anticoagulant citrate dextrose (USP)
FORMULA     (C6H8O7). (C6H5O7. 3Na. 2H2O). (H2PO4. Na. H2O). (C6H12O6. H2O)
EXACT_MASS  822.0643
MOL_WEIGHT  822.3865
COMPONENT   Anhydrous citric acid [DR:D00037], (Sodium citrate [DR:D05855] | Sodium citrate hydrate [DR:D01781]), Dextrose [DR:D02325]
REMARK      Product: D02953<US>
EFFICACY    Anticoagulant (for storage of whole blood)
COMMENT     A sterile solution of Citric acid [DR:D00037], Sodium citrate [DR:D05855], and Dextrose [DR:D02325] in water for injection
DBLINKS     PubChem: 17397110
///
ENTRY       D02954                      Drug
NAME        Anticoagulant citrate phosphate dextrose adenine (USP)
REMARK      Product: D02954<US>
EFFICACY    Anticoagulant (for storage of whole blood)
COMMENT     A sterile solution of Citric acid [DR:D00037], Sodium citrate [DR:D05855], Monobasic sodium phosphate, and Dextrose [DR:D02325], and Adenine [DR:D00034] in water for injection
DBLINKS     PubChem: 17397111
///
ENTRY       D02955            Mixture   Drug
NAME        Anticoagulant citrate phosphate dextrose (USP)
COMPONENT   (Citric acid, anhydrous [DR:D00037] | Citric acid monohydrate [DR:D01222]), Sodium citrate [DR:D05855], Sodium phosphate, monobasic [DR:D04400], Dextrose [DR:D02325]
REMARK      Product: D02955<US>
EFFICACY    Anticoagulant (for storage of whole blood)
COMMENT     A sterile solution of Citric acid [DR:D00037], Sodium citrate [DR:D05855], Monobasic sodium phosphate, and Dextrose [DR:D02325] in water for injection
DBLINKS     PubChem: 17397112
///
ENTRY       D02956                      Drug
NAME        Anticoagulant heparin (USP)
EFFICACY    Anticoagulant, Antithrombin III activator
COMMENT     A sterile solution of Heparin sodium [DR:D02112] in Sodium chloride [DR:D02056] injection
            for storage of whole blood
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
DBLINKS     PubChem: 17397113
///
ENTRY       D02957                      Drug
NAME        Anticoagulant sodium citrate (USP)
REMARK      Product: D02957<US>
EFFICACY    Anticoagulant
COMMENT     A sterile solution of Sodium citrate [DR:D05855] in water for injection
            For plasma and for blood for fractionation
DBLINKS     PubChem: 17397114
///
ENTRY       D02958                      Drug
NAME        Antihemophilic factor (USP);
            Alphanate (TN)
EFFICACY    Antihemophilic
  DISEASE   Hemophilia A [DS:H00219]
DBLINKS     PubChem: 17397115
///
ENTRY       D02959                      Drug
NAME        Antimony potassium tartrate (USP)
FORMULA     C8H4O12Sb2. 2K. 3H2O
EXACT_MASS  665.737
MOL_WEIGHT  667.8726
REMARK      Same as: C11340
EFFICACY    Antischistosomal
COMMENT     Antimony compound
DBLINKS     CAS: 28300-74-5
            PubChem: 17397116
            ChEBI: 2761
            NIKKAJI: J365.136C
ATOM        27
            1   O0  O    23.4500  -25.9700
            2   O0  O    27.2300  -25.9700
            3   O0  O    30.6600  -25.9700
            4   Z   K    21.2100  -20.1600 #+
            5   Z   K    32.5500  -20.1600 #+
            6   Z   Sb   25.5500  -20.0900
            7   O2x O    26.6000  -19.0400
            8   C7x C    24.9900  -17.7800
            9   O7x O    24.4300  -18.9700
            10  Z   Sb   28.7700  -20.0900
            11  O6a O    29.8200  -19.0400 #-
            12  C6a C    29.4700  -17.7800
            13  C1y C    28.1400  -17.7800
            14  O2x O    27.7200  -18.9700
            15  C7x C    29.4700  -22.1900
            16  O7x O    29.8900  -21.0000
            17  O2x O    27.7200  -21.0000
            18  C1y C    28.1400  -22.1900
            19  C1y C    26.2500  -22.2600
            20  O2x O    26.6700  -21.0000
            21  O6a O    24.5000  -21.0000 #-
            22  C6a C    24.9200  -22.2600
            23  C1y C    26.1800  -17.7800
            24  O6a O    30.2400  -16.7300
            25  O6a O    24.2200  -16.5900
            26  O6a O    24.1500  -23.3100
            27  O6a O    30.2400  -23.3100
BOND        24
            1    12  13 1
            2    13  14 1
            3    14  10 1
            4     6   7 1
            5     7  23 1
            6    23   8 1
            7    15  16 1
            8    16  10 1
            9    10  17 1
            10   17  18 1
            11   18  15 1
            12    8   9 1
            13    9   6 1
            14   19  20 1
            15   20   6 1
            16   21  22 1
            17   22  19 1
            18   19  18 1
            19   13  23 1
            20   12  24 2
            21    8  25 2
            22   22  26 2
            23   11  12 1
            24   15  27 2
///
ENTRY       D02960                      Drug
NAME        Antimony trisulfide colloid (USAN)
FORMULA     Sb2S3
EXACT_MASS  337.7238
MOL_WEIGHT  339.715
REMARK      Same as: C19328
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 1345-04-6
            PubChem: 17397117
            ChEBI: 82390
            NIKKAJI: J44.822B
///
ENTRY       D02961                      Drug
NAME        Antivenin (Latrodectus mactans) (USP);
            Antivenin (TN)
EFFICACY    Immunizing agent (passive)
DBLINKS     PubChem: 17397118
///
ENTRY       D02962                      Drug
NAME        Antivenin (Micrurus fulvius) (USP)
EFFICACY    Antitoxin, Immunizing agent (passive)
DBLINKS     PubChem: 17397119
///
ENTRY       D02963                      Drug
NAME        Antivenin (Crotalidae) polyvalent (USP)
EFFICACY    Immunizing agent (passive)
DBLINKS     PubChem: 17397120
///
ENTRY       D02964                      Drug
NAME        Apaxifylline (USAN/INN)
FORMULA     C16H22N4O3
EXACT_MASS  318.1692
MOL_WEIGHT  318.3709
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
              DG01613  Xantine-type antiparkinsonian agent
EFFICACY    Neuroprotectant, Adenosine A1 antagonist
TARGET      ADORA1 [HSA:134] [KO:K04265]
INTERACTION  
DBLINKS     CAS: 151581-23-6
            PubChem: 17397121
            LigandBox: D02964
            NIKKAJI: J596.931J
ATOM        23
            1   C1y C    22.0626  -17.2992
            2   N4y N    28.0935  -16.5980
            3   C8y C    28.0935  -18.0005
            4   N4y N    26.9013  -18.7017
            5   C8y C    25.6391  -18.0005
            6   C8y C    25.6391  -16.5980
            7   C8y C    26.9013  -15.8967
            8   N5x N    24.3067  -18.4212
            9   C8y C    23.5353  -17.2992
            10  N4x N    24.3067  -16.1772
            11  O5x O    26.9013  -14.4942
            12  O5x O    29.2856  -18.7017
            13  C1b C    29.2856  -15.8967
            14  C1b C    30.5479  -16.5980
            15  C1a C    31.7401  -15.8967
            16  C1b C    26.9013  -20.1043
            17  C1b C    25.7092  -20.8055
            18  C1a C    25.7092  -22.2081
            19  C1x C    21.2310  -16.1545
            20  C1x C    19.8854  -16.5917
            21  C5x C    19.8853  -18.0066
            22  C1x C    21.2309  -18.4438
            23  O5x O    18.7571  -18.8261
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    7  11 2
            12    3  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    4  16 1
            17   16  17 1
            18   17  18 1
            19    1   9 1 #Down
            20    1  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  22 1
            25   21  23 2
///
ENTRY       D02965                      Drug
NAME        Apaziquone (USAN/INN);
            Eoquin (TN)
FORMULA     C15H16N2O4
EXACT_MASS  288.111
MOL_WEIGHT  288.2985
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 114560-48-4
            PubChem: 17397122
            ChEBI: 177558
            LigandBox: D02965
            NIKKAJI: J661.712C
ATOM        21
            1   C2x C    22.2165  -19.0647
            2   C2y C    22.2165  -17.6622
            3   C5x C    23.4787  -16.9609
            4   C8y C    24.7411  -17.6622
            5   C8y C    24.7411  -19.0647
            6   C5x C    23.4787  -19.7660
            7   C8y C    26.0735  -17.2414
            8   C8y C    26.8449  -18.3634
            9   N4y N    26.0735  -19.4855
            10  O5x O    23.4787  -15.5583
            11  N1y N    21.0243  -16.9609
            12  C1a C    26.4942  -20.8179
            13  C2b C    28.2474  -18.3634
            14  O5x O    23.4787  -21.1685
            15  C1x C    19.6919  -16.6804
            16  C1x C    20.6736  -15.6285
            17  C2b C    28.9446  -19.5710
            18  C1b C    30.3418  -19.5709
            19  O1a O    31.0340  -20.7696
            20  C1b C    26.5320  -15.9093
            21  O1a O    27.9078  -15.9217
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 2
            12    2  11 1
            13    9  12 1
            14    8  13 1
            15    6  14 2
            16   15  16 1
            17   16  11 1
            18   11  15 1
            19   13  17 2
            20   17  18 1
            21   18  19 1
            22    7  20 1
            23   20  21 1
///
ENTRY       D02966                      Drug
NAME        Apazone (USAN);
            Azapropazone (INN);
            Prolixan (TN)
FORMULA     C16H20N4O2
EXACT_MASS  300.1586
MOL_WEIGHT  300.3556
REMARK      ATC code: M01AX04
EFFICACY    Anti-inflammatory
COMMENT     Pyrazolone derivative
DBLINKS     CAS: 13539-59-8
            PubChem: 17397123
            ChEBI: 38010
            LigandBox: D02966
            NIKKAJI: J8.123J
ATOM        22
            1   C8y C    15.1558  -16.1930
            2   N5x N    15.1558  -17.5945
            3   C8y C    16.3694  -18.2952
            4   N4y N    17.5832  -17.5945
            5   N4y N    17.5832  -16.1930
            6   C8y C    16.3694  -15.4923
            7   C8x C    16.3694  -14.0908
            8   C8y C    15.1558  -13.3901
            9   C8x C    13.9421  -14.0908
            10  C8x C    13.9421  -15.4923
            11  C5x C    18.9161  -18.0275
            12  C1y C    19.7399  -16.8937
            13  C5x C    18.9161  -15.7600
            14  O5x O    19.3477  -14.4318
            15  O5x O    19.3477  -19.3557
            16  C1a C    15.1558  -11.9886
            17  N1c N    16.3694  -19.6965
            18  C1a C    15.1389  -20.4070
            19  C1a C    17.5663  -20.3876
            20  C1b C    21.1398  -16.8937
            21  C1b C    21.8502  -15.6635
            22  C1a C    23.2399  -15.6637
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    1  10 2
            12    4  11 1
            13   11  12 1
            14   12  13 1
            15    5  13 1
            16   13  14 2
            17   11  15 2
            18    8  16 1
            19    3  17 1
            20   17  18 1
            21   17  19 1
            22   12  20 1
            23   20  21 1
            24   21  22 1
///
ENTRY       D02967                      Drug
NAME        Apolizumab (USAN/INN)
EFFICACY    Antineoplastic, Anti-HLA-DR antibody
COMMENT     Monoclonal antibody
TARGET      HLA-DRB [HSA:3123 3125 3126 3127] [KO:K06752]
DBLINKS     CAS: 267227-08-7
            PubChem: 17397124
///
ENTRY       D02968                      Drug
NAME        Aprepitant (JAN/USP/INN);
            Emend (TN);
            Cinvanti (TN)
FORMULA     C23H21F7N4O3
EXACT_MASS  534.1502
MOL_WEIGHT  534.4267
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C21555
            Therapeutic category: 2391
            ATC code: A04AD12
            Chemical structure group: DG00066
            Product (DG00066): D02968<JP/US> D06597<JP/US>
EFFICACY    Anti-emetic, Antidepressant, Antipsychotic, Neurokinin NK1 antagonist
COMMENT     Antiemetic in chemotherapy-induced emesis, Treatment of psychiatric conditions
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
            CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 170729-80-3
            PubChem: 17397125
            ChEBI: 499361
            PDB-CCD: GBQ
            LigandBox: D02968
            NIKKAJI: J1.059.639D
ATOM        37
            1   C1y C    26.7027  -16.6589
            2   C1y C    25.5120  -17.3466
            3   C8y C    30.2967  -17.3537
            4   C8x C    30.2967  -18.7531
            5   C8y C    31.5086  -19.4529
            6   C8x C    32.7207  -18.7531
            7   C8y C    32.7207  -17.3537
            8   C8x C    31.5086  -16.6539
            9   C1d C    33.9513  -16.6429
            10  C1d C    31.5086  -20.8521
            11  X   F    31.5086  -22.2516
            12  X   F    30.0868  -20.8521
            13  X   F    32.8857  -20.8521
            14  X   F    35.1632  -15.9432
            15  X   F    33.2523  -15.4325
            16  X   F    34.6518  -17.8561
            17  C1c C    29.0848  -16.6539
            18  O2a O    27.8897  -17.3441
            19  C1a C    29.0847  -15.2546
            20  O2x O    26.7025  -15.2593
            21  C1x C    25.4905  -14.5599
            22  C1x C    24.2998  -15.2476
            23  N1y N    24.3000  -16.6470
            24  C8y C    25.5120  -18.7529
            25  C8x C    24.3200  -19.4415
            26  C8x C    24.3203  -20.8409
            27  C8y C    25.5324  -21.5404
            28  C8x C    26.7245  -20.8518
            29  C8x C    26.7242  -19.4524
            30  X   F    25.5326  -22.9515
            31  C1b C    23.0670  -17.3537
            32  C8y C    21.8550  -16.6539
            33  N4x N    21.8548  -15.2314
            34  C8y C    20.5018  -14.7919
            35  N4x N    19.6658  -15.9428
            36  N5x N    20.5020  -17.0936
            37  O5x O    20.0727  -13.4727
BOND        40
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13    9  14 1
            14    9  15 1
            15    9  16 1
            16    3  17 1
            17   17  18 1
            18   17  19 1 #Down
            19    1  18 1 #Down
            20    1  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    2  23 1
            25    2  24 1 #Down
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  36 2
            40   34  37 2
///
ENTRY       D02969                      Drug
NAME        Aprindine (USAN/INN)
FORMULA     C22H30N2
EXACT_MASS  322.2409
MOL_WEIGHT  322.487
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C01BB04
            Chemical structure group: DG00199
            Product (DG00199): D01326<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 37640-71-4
            PubChem: 17397126
            LigandBox: D02969
            NIKKAJI: J19.264C
ATOM        24
            1   N1c N    25.1001  -18.6544
            2   C1b C    25.1001  -17.2521
            3   C1b C    26.2920  -16.5510
            4   C1b C    27.4839  -17.2521
            5   N1c N    28.7459  -16.5510
            6   C1b C    29.9378  -17.2521
            7   C1a C    31.1297  -16.5510
            8   C1b C    28.7459  -15.1488
            9   C1a C    29.9378  -14.4477
            10  C8y C    26.2920  -19.3555
            11  C8x C    26.2920  -20.7577
            12  C8x C    27.5540  -21.4589
            13  C8x C    28.7459  -20.7577
            14  C8x C    28.7459  -19.3555
            15  C8x C    27.4839  -18.6544
            16  C1y C    23.9220  -19.3277
            17  C1x C    23.9160  -20.7198
            18  C1x C    22.6000  -18.8917
            19  C8y C    21.7768  -20.0144
            20  C8y C    22.5901  -21.1442
            21  C8x C    20.4875  -19.9974
            22  C8x C    19.8018  -21.2879
            23  C8x C    20.5119  -22.4853
            24  C8x C    21.9118  -22.4689
BOND        26
            1     2   3 1
            2     6   7 1
            3    10  11 2
            4    11  12 1
            5    12  13 2
            6    13  14 1
            7    14  15 2
            8    15  10 1
            9     5   8 1
            10    3   4 1
            11    8   9 1
            12    1   2 1
            13    1  10 1
            14    4   5 1
            15    5   6 1
            16    1  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
///
ENTRY       D02970                      Drug
NAME        Aprinocarsen sodium (USAN);
            Affinitak (TN)
FORMULA     C196H230N68O105P19S19. 19Na
EXACT_MASS  6848.2513
MOL_WEIGHT  6852.8581
EFFICACY    Antineoplastic, Protein kinase C-alpha inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of non-small cell lung cancer
TARGET      PRKCA [HSA:5578] [KO:K02677] (mRNA)
DBLINKS     CAS: 331257-53-5
            PubChem: 17397127
///
ENTRY       D02971                      Drug
NAME        Aprotinin (USP/INN);
            Trasylol (TN)
FORMULA     C284H532N84O79S7
EXACT_MASS  6607.8239
MOL_WEIGHT  6612.2333
SEQUENCE    Arg Pro Asp Phe Cys Leu Glu Pro Pro Tyr Thr Gly Pro Cys Lys Ala
            Arg Ile Ile Arg Tyr Phe Tyr Asn Ala Lys Ala Gly Leu Cys Gln Thr
            Phe Val Tyr Gly Gly Cys Arg Ala Lys Arg Asn Asn Phe Lys Ser Ala
            Glu Asp Cys Met Arg Thr Cys Gly Gly Ala
            (Disulfide bridge: 5-55, 14-38, 30-51)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
REMARK      ATC code: B02AB01
            Product (mixture): D08812<JP>
EFFICACY    Antifibrinolytic, Serine protease inhibitor
INTERACTION  
DBLINKS     CAS: 9087-70-1
            PubChem: 17397128
            NIKKAJI: J259.412I
///
ENTRY       D02972                      Drug
NAME        Aptazapine maleate (USAN)
FORMULA     C16H19N3. C4H4O4
EXACT_MASS  369.1689
MOL_WEIGHT  369.4143
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
EFFICACY    Antidepressant, alpha2-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 71576-41-5
            PubChem: 17397129
            LigandBox: D02972
            NIKKAJI: J400.156G
ATOM        27
            1   C8y C    25.8255  -13.7176
            2   C1x C    24.6357  -13.0877
            3   N4y N    23.3059  -13.6476
            4   C8y C    22.9560  -14.9774
            5   C8y C    26.1054  -15.1174
            6   C1y C    23.7958  -16.1671
            7   N1y N    25.1956  -16.1671
            8   C1x C    25.8954  -17.3569
            9   C1x C    25.1956  -18.5467
            10  N1y N    23.7958  -18.5467
            11  C1x C    23.0960  -17.3569
            12  C8x C    26.8753  -12.8077
            13  C8x C    28.2051  -13.2977
            14  C8x C    28.4850  -14.6974
            15  C8x C    27.3652  -15.6073
            16  C8x C    21.5563  -14.9774
            17  C8x C    21.0663  -13.7176
            18  C8x C    22.1862  -12.8777
            19  C1a C    23.0960  -19.8065
            20  O6a O    30.9346  -15.9572
            21  C6a C    32.3343  -15.9572
            22  O6a O    32.9642  -17.1470
            23  C2b C    32.9642  -14.7674
            24  C2b C    34.6439  -14.7674
            25  C6a C    35.3438  -15.9572
            26  O6a O    36.6735  -15.9572
            27  O6a O    34.6439  -17.1470
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11   6 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    5  15 1
            18    4  16 2
            19   16  17 1
            20   17  18 2
            21    3  18 1
            22   10  19 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   25  27 1
///
ENTRY       D02973                      Drug
NAME        Aptiganel hydrochloride (USAN)
FORMULA     C20H21N3. HCl
EXACT_MASS  339.1502
MOL_WEIGHT  339.8618
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Stroke treatment, NMDA receptor antagonist
COMMENT     Stroke and traumatic brain injury treatment
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 137160-11-3
            PubChem: 17397130
            LigandBox: D02973
ATOM        24
            1   C8y C    12.2500  -18.2700
            2   C8y C    12.2500  -19.6700
            3   C8x C    13.4624  -20.3700
            4   C8x C    14.6749  -19.6700
            5   C8y C    14.6749  -18.2700
            6   C8x C    13.4624  -17.5700
            7   C8x C    11.0376  -17.5700
            8   C8x C     9.8251  -18.2700
            9   C8x C     9.8251  -19.6700
            10  C8x C    11.0376  -20.3700
            11  N2a N    17.0997  -19.6700
            12  C2c C    17.0997  -18.2700
            13  N1b N    15.8873  -17.5700
            14  C8x C    19.5246  -19.6700
            15  C8y C    19.5246  -18.2700
            16  N1c N    18.3122  -17.5700
            17  C8x C    20.7370  -20.3700
            18  C8x C    21.9495  -19.6700
            19  C8y C    21.9495  -18.2700
            20  C8x C    20.7370  -17.5700
            21  C1a C    24.3744  -18.2700
            22  C1b C    23.1619  -17.5700
            23  C1a C    18.3122  -16.1703
            24  X   Cl   28.9800  -19.7400
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   2 1
            12   11  12 2
            13   12  13 1
            14    5  13 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   21  22 1
            24   19  22 1
            25   16  23 1
///
ENTRY       D02974                      Drug
NAME        Aranotin (USAN/INN)
FORMULA     C20H18N2O7S2
EXACT_MASS  462.0555
MOL_WEIGHT  462.4961
EFFICACY    Antiviral
DBLINKS     CAS: 19885-51-9
            PubChem: 17397131
            ChEBI: 188552 88274
            LigandBox: D02974
            NIKKAJI: J12.821J
ATOM        31
            1   C2x C    21.8333  -15.2720
            2   C2x C    23.0327  -14.4675
            3   C1y C    24.3261  -14.9379
            4   O2x O    21.7052  -16.6672
            5   C2x C    22.7446  -17.6068
            6   C2y C    30.8210  -17.3093
            7   C2x C    32.2221  -17.3093
            8   O2x O    33.0627  -18.3601
            9   C2x C    32.7825  -19.7612
            10  C1y C    29.9102  -18.4302
            11  C2x C    31.5215  -20.3917
            12  C1y C    30.3306  -19.7612
            13  C1x C    29.9803  -16.2585
            14  C1z C    28.6492  -16.6788
            15  N1y N    28.6493  -18.0799
            16  C5x C    27.3883  -16.0483
            17  N1y N    26.2674  -16.6788
            18  C1z C    26.2674  -18.1500
            19  C5x C    27.4583  -18.7805
            20  C1y C    24.8663  -16.2585
            21  C2y C    24.0957  -17.4494
            22  C1x C    25.0064  -18.5703
            23  O5x O    27.3883  -14.6472
            24  O5x O    27.4583  -20.1816
            25  S3x S    27.1781  -16.8890
            26  S3x S    27.7386  -18.0099
            27  O7a O    29.1396  -20.4618
            28  C7a C    29.1396  -21.8629
            29  C1a C    27.8786  -22.5634
            30  O6a O    30.3306  -22.5634
            31  O1a O    25.2925  -13.9326
BOND        36
            1     1   4 1
            2     2   3 1
            3     4   5 1
            4     1   2 2
            5     8   9 1
            6     6  10 1
            7     9  11 2
            8     7   8 1
            9    10  12 1
            10    6   7 2
            11   11  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 1
            15   15  10 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21   17  20 1
            22   18  22 1
            23   21  22 1
            24   16  23 2
            25   19  24 2
            26   18  25 1
            27   14  26 1
            28   25  26 1
            29   12  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   21  20 1
            34    3  20 1
            35    5  21 2
            36    3  31 1
///
ENTRY       D02975                      Drug
NAME        Arbaprostil (USAN/INN)
FORMULA     C21H34O5
EXACT_MASS  366.2406
MOL_WEIGHT  366.4917
EFFICACY    Antisecretory (gastric acid)
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 55028-70-1
            PubChem: 17397132
            ChEBI: 184592
            LigandBox: D02975
            NIKKAJI: J13.115F
ATOM        26
            1   C1y C    25.0716  -16.2306
            2   C1y C    25.0651  -17.6407
            3   C5x C    23.7324  -15.7906
            4   C1b C    26.3008  -15.0483
            5   C1y C    23.7196  -18.0678
            6   C2b C    26.2815  -18.3460
            7   C1x C    22.9046  -16.9292
            8   O5x O    23.2990  -14.4516
            9   C2b C    27.5169  -15.7535
            10  O1a O    23.2731  -19.1891
            11  C2b C    27.4974  -17.6407
            12  C2b C    28.9207  -15.7599
            13  C1d C    28.7202  -18.3460
            14  C1b C    30.1434  -15.0548
            15  C1b C    29.9362  -17.6407
            16  C1b C    31.3596  -15.7599
            17  C1b C    31.1590  -18.3460
            18  C1b C    32.5821  -15.0419
            19  C1b C    32.3751  -17.6407
            20  C1b C    33.5913  -18.3460
            21  C1a C    34.8140  -17.6407
            22  O1a O    27.5077  -19.0461
            23  C1a C    29.9327  -19.0461
            24  C6a C    33.7730  -15.7314
            25  O6a O    34.9534  -15.0517
            26  O6a O    33.7718  -17.1496
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21    5   7 1
            22   13  22 1 #Up
            23   13  23 1 #Down
            24   18  24 1
            25   24  25 1
            26   24  26 2
///
ENTRY       D02976                      Drug
NAME        Arbutamine hydrochloride (USAN);
            Genesa (TN)
FORMULA     C18H23NO4. HCl
EXACT_MASS  353.1394
MOL_WEIGHT  353.8405
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: C01CA22
EFFICACY    Cardiotonic, beta-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 125251-66-3
            PubChem: 17397133
            ChEBI: 50580
            LigandBox: D02976
ATOM        24
            1   C8x C    12.1800  -17.5700
            2   C8y C    12.1800  -16.1700
            3   C8x C    10.9900  -15.4700
            4   C8y C     9.7300  -16.1700
            5   C8y C     9.7300  -17.5700
            6   C8x C    10.9900  -18.2700
            7   O1a O     8.5400  -18.2700
            8   O1a O     8.5400  -15.4700
            9   C1c C    13.3700  -15.4700
            10  C1b C    14.6300  -16.1700
            11  N1b N    15.8900  -15.4700
            12  C1b C    17.0100  -16.1700
            13  C1b C    18.2700  -15.4700
            14  C1b C    19.4600  -16.1700
            15  C1b C    20.6500  -15.4700
            16  C8y C    21.9100  -16.1700
            17  C8x C    23.1000  -15.4700
            18  C8x C    24.2900  -16.1700
            19  O1a O    13.3700  -14.0700
            20  C8x C    21.9100  -17.5700
            21  C8x C    23.1000  -18.2700
            22  C8y C    24.2900  -17.5700
            23  O1a O    25.4800  -18.2700
            24  X   Cl   28.7000  -17.0800
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19    9  19 1 #Up
            20   16  20 2
            21   20  21 1
            22   21  22 2
            23   22  18 1
            24   22  23 1
///
ENTRY       D02977                      Drug
NAME        Arcitumomab (USAN/INN);
            Cea-Scan (TN)
EFFICACY    Diagnostic, Anti-CEA antibody
COMMENT     Monoclonal antibody
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
            MUC1 (CD227) [HSA:4582] [KO:K06568]
DBLINKS     CAS: 154361-48-5
            PubChem: 47205822
///
ENTRY       D02978                      Drug
NAME        Arclofenin (USAN/INN)
FORMULA     C19H17ClN2O6
EXACT_MASS  404.0775
MOL_WEIGHT  404.8011
EFFICACY    Diagnostic aid (hepatic function determination)
COMMENT     Methyliminodiacetic acid derivative
DBLINKS     CAS: 87071-16-7
            PubChem: 17397134
            ChEBI: 177555
            LigandBox: D02978
            NIKKAJI: J25.826A
ATOM        28
            1   C8x C    10.9900  -23.0300
            2   C8y C    10.9900  -24.4300
            3   C8x C    12.2024  -25.1300
            4   C8x C    13.4149  -24.4300
            5   C8y C    13.4149  -23.0300
            6   C8y C    12.2024  -22.3300
            7   N1b N    14.6460  -22.3190
            8   C5a C    15.8512  -23.0147
            9   C1b C    17.0335  -22.3319
            10  O5a O    15.8516  -24.4296
            11  N1c N    18.2275  -23.0212
            12  C1b C    19.4154  -22.3352
            13  C1b C    18.2277  -24.4297
            14  C6a C    19.4154  -20.9352
            15  O6a O    20.6108  -20.2448
            16  O6a O    18.1817  -20.2229
            17  C6a C    19.4194  -25.1178
            18  O6a O    20.6045  -24.4335
            19  O6a O    19.4197  -26.5297
            20  X   Cl    9.7776  -25.1300
            21  C5a C    12.2024  -20.9302
            22  O5a O    13.3980  -20.2397
            23  C8y C    10.9732  -20.2204
            24  C8x C    10.9733  -18.8301
            25  C8x C     9.7610  -18.1299
            26  C8x C     8.5485  -18.8298
            27  C8x C     8.5483  -20.2201
            28  C8x C     9.7606  -20.9202
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 2
            17   13  17 1
            18   17  18 1
            19   17  19 2
            20    2  20 1
            21    6  21 1
            22   21  22 2
            23   21  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
///
ENTRY       D02979                      Drug
NAME        Ardenermin (USAN);
            BLyS (TN)
SEQUENCE    AVQGPEETVT QDCLQLIADS ETPTIQKGSY TFVPWLLSFK RGSALEEKEN KILVKETGYF
            FIYGQVLYTD KTYAMGHLIQ RKKVHVFGDE LSLVTLFRCI QNMPETLPNN SCYSAGIAKL
            EEGDELQLAI PRENAQISLD GDVTFFGALK LL
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     B cell survival factor that affects B cell representation and serum immunoglobulins in patients with congenital or acquired immunodeficiencis (tumor necrosis factor)
TARGET      TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
DBLINKS     CAS: 305391-49-5
            PubChem: 17397135
///
ENTRY       D02980                      Drug
NAME        Adomiparin sodium (USAN);
            Ardeparin sodium (USAN/INN);
            Semuloparin sodium (USAN/INN);
            Normiflo (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
COMMENT     Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
            SERPIND1 [HSA:3053] [KO:K03912]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 17397136
            NIKKAJI: J209.198D
///
ENTRY       D02981                      Drug
NAME        Arformoterol tartrate (USAN);
            Brovana (TN)
FORMULA     C19H24N2O4. C4H6O6
EXACT_MASS  494.19
MOL_WEIGHT  494.4917
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01233
            Product (DG01233): D02981<US>
EFFICACY    Antiasthmatic, Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Phenethylamine derivative
            Long-acting beta-adrenoceptor agonist (LABA)
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 200815-49-2
            PubChem: 17397137
            LigandBox: D02981
            NIKKAJI: J2.571.966B
ATOM        35
            1   C8y C    17.4888  -18.1875
            2   C8x C    16.2298  -18.8869
            3   C8x C    17.4888  -16.7886
            4   C1c C    18.6779  -18.8869
            5   C8y C    15.0407  -18.1875
            6   C8x C    16.2298  -16.0891
            7   C1b C    19.8670  -18.1875
            8   C8y C    15.0407  -16.7886
            9   N1b N    13.8517  -18.8869
            10  N1b N    21.0560  -18.8869
            11  O1a O    13.8517  -16.0891
            12  C4a C    12.5927  -18.1875
            13  C1c C    22.3151  -18.1875
            14  O4a O    11.4036  -18.8869
            15  C1b C    23.5041  -18.8869
            16  C8y C    24.6932  -18.1875
            17  C8x C    24.6932  -16.7886
            18  C8x C    25.8823  -18.8869
            19  C8x C    25.8823  -16.0891
            20  C8x C    27.1413  -18.1875
            21  C8y C    27.1413  -16.7886
            22  O2a O    28.3303  -16.0192
            23  C1a C    29.5194  -16.7186
            24  C1a C    22.3151  -16.7886
            25  O1a O    18.6779  -20.2858
            26  O6a O    22.8666  -22.8766
            27  C6a C    24.0556  -22.1771
            28  C1c C    25.3147  -22.8766
            29  C1c C    26.5037  -22.1771
            30  C6a C    27.6928  -22.8766
            31  O6a O    24.0556  -20.7782
            32  O6a O    28.9518  -22.1771
            33  O6a O    27.6928  -24.2755
            34  O1a O    25.3147  -24.2755
            35  O1a O    26.5037  -20.7782
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23    6   8 1
            24   20  21 1
            25   13  24 1 #Down
            26    4  25 1 #Down
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   27  31 2
            32   30  32 1
            33   30  33 2
            34   28  34 1 #Up
            35   29  35 1 #Up
///
ENTRY       D02982                      Drug
NAME        Arginine (USP/INN);
            L-Arginine (JP18)
FORMULA     C6H14N4O2
EXACT_MASS  174.1117
MOL_WEIGHT  174.201
REMARK      Same as: C00062
            Product (mixture): D08754<JP>
EFFICACY    Antihyperammonemic, Diagnostic aid (pituitary function determination)
DBLINKS     CAS: 74-79-3
            PubChem: 17397138
            ChEBI: 16467
            PDB-CCD: ARG GND
            LigandBox: D02982
            NIKKAJI: J9.182K
ATOM        12
            1   C1b C    27.5800  -16.0300
            2   C1b C    28.8400  -16.7300
            3   C1c C    26.3900  -16.6600
            4   C1b C    30.0300  -16.0300
            5   C6a C    25.2000  -15.9600
            6   N1a N    26.3900  -18.0600
            7   N1b N    31.2200  -16.7300
            8   O6a O    24.0100  -16.5900
            9   O6a O    25.2000  -14.5600
            10  C2c C    32.4800  -16.1000
            11  N1a N    33.7400  -16.8000
            12  N2a N    32.4800  -14.6300
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       D02983                      Drug
NAME        Argipressin tannate (USAN);
            Pitressin tannate (TN)
SEQUENCE    Cys Tyr Phe Gln Asn Cys Pro Arg Gly-NH2 (Disulfide bridge: 1-6)
  TYPE      Peptide
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      ATC code: H01BA01
EFFICACY    Antidiuretic, Arginine vasopressin receptor agonist
COMMENT     Vasopressin derivative
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     PubChem: 17397139
            ChEBI: 34543
            LigandBox: D02983
            NIKKAJI: J1.025A
///
ENTRY       D02984                      Drug
NAME        Arildone (USAN)
FORMULA     C20H29ClO4
EXACT_MASS  368.1754
MOL_WEIGHT  368.8949
EFFICACY    Antiviral
DBLINKS     CAS: 56219-57-9
            PubChem: 17397140
            ChEBI: 177546
            LigandBox: D02984
            NIKKAJI: J11.137F
ATOM        25
            1   C8x C    17.1429  -25.4013
            2   C8y C    17.1429  -26.8005
            3   C8x C    18.3546  -27.5001
            4   C8x C    19.5664  -26.8005
            5   C8y C    19.5664  -25.4013
            6   C8y C    18.3546  -24.7017
            7   O2a O    15.9312  -27.5001
            8   C1a C    14.7363  -26.8101
            9   O2a O    20.7968  -24.6907
            10  X   Cl   18.3546  -23.3027
            11  C1b C    21.9925  -25.4013
            12  C1b C    23.2043  -24.7017
            13  C1b C    24.4161  -25.4013
            14  C1b C    25.6278  -24.7017
            15  C1b C    26.8396  -25.4013
            16  C1b C    28.0513  -24.7017
            17  C1c C    29.2684  -25.4013
            18  C5a C    30.4802  -24.7017
            19  O5a O    30.4802  -23.3027
            20  C5a C    29.2698  -26.8003
            21  C1b C    28.0580  -27.4999
            22  C1a C    28.0580  -28.8991
            23  O5a O    30.4815  -27.4999
            24  C1b C    31.6732  -25.3909
            25  C1a C    32.8527  -24.7104
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   20  23 2
            24   18  24 1
            25   24  25 1
///
ENTRY       D02985                      Drug
NAME        Arofylline (USAN/INN)
FORMULA     C14H13ClN4O2
EXACT_MASS  304.0727
MOL_WEIGHT  304.7316
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
EFFICACY    Antiasthmatic, Bronchodilator, Phosphodiesterase IV inhibitor
COMMENT     Xanthine derivative
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
INTERACTION  
DBLINKS     CAS: 136145-07-8
            PubChem: 17397141
            LigandBox: D02985
ATOM        21
            1   N4y N    29.3300  -13.5100
            2   C8y C    29.3300  -14.9100
            3   N4y N    28.1400  -15.6100
            4   C8y C    26.9500  -14.9100
            5   C8y C    26.9500  -13.5100
            6   C8y C    28.1400  -12.8100
            7   O5x O    28.1400  -11.4100
            8   O5x O    30.5200  -15.6100
            9   C1b C    30.5200  -12.8100
            10  C1b C    31.7800  -13.5100
            11  C1a C    32.9700  -12.8100
            12  N5x N    25.5500  -15.3300
            13  C8x C    24.7800  -14.2100
            14  N4x N    25.5500  -13.0900
            15  C8y C    28.1400  -17.0100
            16  C8x C    26.9276  -17.7100
            17  C8x C    26.9276  -19.1100
            18  C8y C    28.1400  -19.8100
            19  C8x C    29.3524  -19.1100
            20  C8x C    29.3524  -17.7100
            21  X   Cl   28.1400  -21.2100
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12    4  12 1
            13   12  13 2
            14   13  14 1
            15    5  14 1
            16    3  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
///
ENTRY       D02986                      Drug
NAME        Aromatic elixir
EFFICACY    Pharmaceutic aid (flavor, sweetener, vehicle)
INTERACTION  
DBLINKS     CAS: 8028-93-1
            PubChem: 17397142
///
ENTRY       D02987                      Drug
NAME        Arprinocid (USAN/INN);
            Arpocox (TN)
FORMULA     C12H9ClFN5
EXACT_MASS  277.0531
MOL_WEIGHT  277.6848
EFFICACY    Coccidiostat
DBLINKS     CAS: 55779-18-5
            PubChem: 17397143
            ChEBI: 182830
            LigandBox: D02987
            NIKKAJI: J11.852D
ATOM        19
            1   C8y C    30.0300  -14.2800
            2   C8y C    30.0300  -15.8200
            3   C8y C    31.2200  -13.5800
            4   N5x N    28.9100  -13.8600
            5   N5x N    31.2200  -16.4500
            6   N4y N    28.9100  -16.1700
            7   N5x N    32.4800  -14.3500
            8   N1a N    31.2200  -12.2500
            9   C8x C    28.0700  -14.9800
            10  C8x C    32.4800  -15.8200
            11  C1b C    28.9100  -17.5700
            12  C8y C    27.6500  -18.2700
            13  C8y C    26.4493  -17.5501
            14  C8x C    25.2255  -18.2300
            15  C8x C    25.2024  -19.6298
            16  C8x C    26.4031  -20.3497
            17  C8y C    27.6269  -19.6698
            18  X   F    26.4722  -16.1701
            19  X   Cl   28.8446  -20.4001
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   9 1
            11    7  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   13  18 1
            21   17  19 1
///
ENTRY       D02988                      Drug
NAME        Arsanilic acid (USP/INN)
FORMULA     C6H8AsNO3
EXACT_MASS  216.972
MOL_WEIGHT  217.0542
EFFICACY    Antibacterial (veterinary)
DBLINKS     CAS: 98-50-0
            PubChem: 17397144
            PDB-CCD: ASR
            NIKKAJI: J4.954I
ATOM        11
            1   C8y C    15.7358  -15.5295
            2   C8x C    16.9591  -16.2276
            3   C8x C    14.5316  -16.2276
            4   C8x C    16.9591  -17.6369
            5   C8x C    14.5316  -17.6369
            6   C8y C    15.7358  -18.3477
            7   N1a N    15.7358  -19.7377
            8   Z   As   15.7500  -14.0700
            9   O1a O    17.5132  -14.0700
            10  O1a O    14.3544  -14.0700
            11  O0  O    15.7442  -12.6744
BOND        11
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     5   6 2
            8     8   9 1
            9     8  10 1
            10    8  11 2
            11    1   8 1
///
ENTRY       D02989                      Drug
NAME        Arteflene (USAN/INN)
FORMULA     C19H18F6O3
EXACT_MASS  408.116
MOL_WEIGHT  408.3348
EFFICACY    Antimalarial
COMMENT     Artemisinin related compound
DBLINKS     CAS: 123407-36-3
            PubChem: 17397145
            ChEBI: 177515
            LigandBox: D02989
            NIKKAJI: J615.835H
ATOM        28
            1   C1x C    27.7656  -17.5463
            2   C1y C    29.0614  -17.1508
            3   C1z C    30.2577  -17.7822
            4   O2x O    30.6531  -19.0781
            5   O2x O    30.0152  -20.2763
            6   C1y C    28.7193  -20.6718
            7   C1y C    27.5274  -20.0318
            8   C5x C    27.1320  -18.7360
            9   C1a C    31.8588  -18.4184
            10  C2b C    31.4035  -17.0613
            11  C1x C    29.5246  -19.1326
            12  O5x O    25.7985  -18.6065
            13  C1a C    26.5033  -20.8718
            14  C2b C    31.4035  -15.6613
            15  C8y C    30.2190  -14.9776
            16  C8y C    30.2188  -13.5802
            17  C8x C    29.0063  -12.8803
            18  C8y C    27.7939  -13.5805
            19  C8x C    27.7941  -14.9779
            20  C8x C    29.0066  -15.6777
            21  C1d C    31.4470  -12.8707
            22  C1d C    26.5783  -12.8788
            23  X   F    32.6594  -12.1707
            24  X   F    30.7470  -11.6583
            25  X   F    32.1470  -14.0831
            26  X   F    25.3658  -12.1788
            27  X   F    27.2783  -11.6664
            28  X   F    25.8783  -14.0912
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     3   9 1 #Up
            10    3  10 1
            11    2  11 1 #Up
            12    6  11 1 #Up
            13    8  12 2
            14    7  13 1 #Down
            15   10  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   16  21 1
            24   18  22 1
            25   21  23 1
            26   21  24 1
            27   21  25 1
            28   22  26 1
            29   22  27 1
            30   22  28 1
///
ENTRY       D02990                      Drug
NAME        Artegraft (USAN)
EFFICACY    Prosthetic aid (arterial)
DBLINKS     PubChem: 17397146
///
ENTRY       D02991                      Drug
NAME        Articaine hydrochloride (JAN/USP)
FORMULA     C13H20N2O3S. HCl
EXACT_MASS  320.0961
MOL_WEIGHT  320.8354
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      ATC code: N01BB08
            Chemical structure group: DG00805
            Product (mixture): D11290<US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 23964-57-0
            PubChem: 17397147
            LigandBox: D02991
            NIKKAJI: J369.157H
ATOM        20
            1   X   Cl   30.1700  -17.8500
            2   C8y C    18.9700  -17.9900
            3   C8y C    20.4400  -17.9900
            4   C8y C    20.8600  -16.6600
            5   S2x S    19.7400  -15.8200
            6   C8x C    18.5500  -16.6600
            7   N1b N    21.2800  -19.1100
            8   C7a C    22.1900  -16.2400
            9   O6a O    23.1000  -17.0100
            10  O7a O    22.4700  -14.8400
            11  C1a C    23.8000  -14.4200
            12  C1a C    18.1300  -19.1100
            13  C5a C    22.6800  -19.1100
            14  C1c C    23.3800  -20.3224
            15  N1b N    24.7798  -20.3224
            16  O5a O    23.3800  -17.8976
            17  C1a C    22.6896  -21.5179
            18  C1b C    25.4703  -21.5180
            19  C1b C    26.8797  -21.5180
            20  C1a C    27.5677  -22.7095
BOND        19
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     8   9 2
            9     8  10 1
            10   10  11 1
            11    2  12 1
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       D02992                      Drug
NAME        Artilide fumarate (USAN)
FORMULA     (C19H34N2O3S)2. C4H4O4
EXACT_MASS  856.469
MOL_WEIGHT  857.1719
EFFICACY    Antiarrhythmic
COMMENT     Sematilide derivative
DBLINKS     CAS: 133267-20-6
            PubChem: 17397148
            LigandBox: D02992
ATOM        58
            1   C8x C    32.4855  -15.9572
            2   C8y C    32.4855  -17.3510
            3   C8x C    31.3008  -18.0479
            4   C8x C    30.0464  -17.3510
            5   C8y C    30.0464  -15.9572
            6   C8x C    31.3008  -15.2603
            7   C1c C    28.8617  -15.2603
            8   C1b C    27.6770  -15.9572
            9   C1b C    26.4923  -15.2603
            10  C1b C    25.2379  -15.9572
            11  N1c N    24.0532  -15.2603
            12  C1b C    22.8685  -15.9572
            13  C1b C    21.6141  -15.2603
            14  C1b C    24.0532  -13.8666
            15  C1b C    22.8685  -13.1697
            16  N1b N    33.6702  -18.0479
            17  S4a S    35.1336  -17.3510
            18  C1a C    36.3183  -18.0479
            19  O3c O    36.2486  -16.5147
            20  O3c O    33.8792  -16.5147
            21  C1b C    20.4294  -15.9572
            22  C1b C    21.6141  -13.8666
            23  C1a C    19.2447  -15.2603
            24  C1a C    20.4294  -13.1697
            25  O1a O    28.8617  -13.8666
            26  C6a C    32.3059  -21.2791
            27  C2b C    33.4906  -21.9760
            28  O6a O    31.1212  -21.9760
            29  O6a O    32.3059  -19.8853
            30  C2b C    34.6752  -21.2791
            31  C6a C    35.8599  -21.9760
            32  O6a O    37.0446  -21.2791
            33  O6a O    35.8599  -23.3697
            34  C8x C    32.4855  -15.9572
            35  C8y C    32.4855  -17.3510
            36  C8x C    31.3008  -18.0479
            37  C8x C    30.0464  -17.3510
            38  C8y C    30.0464  -15.9572
            39  C8x C    31.3008  -15.2603
            40  C1c C    28.8617  -15.2603
            41  C1b C    27.6770  -15.9572
            42  C1b C    26.4923  -15.2603
            43  C1b C    25.2379  -15.9572
            44  N1c N    24.0532  -15.2603
            45  C1b C    22.8685  -15.9572
            46  C1b C    21.6141  -15.2603
            47  C1b C    20.4294  -15.9572
            48  C1a C    19.2447  -15.2603
            49  C1b C    24.0532  -13.8666
            50  C1b C    22.8685  -13.1697
            51  C1b C    21.6141  -13.8666
            52  C1a C    20.4294  -13.1697
            53  O1a O    28.8617  -13.8666
            54  N1b N    33.6702  -18.0479
            55  S4a S    35.1336  -17.3510
            56  C1a C    36.3183  -18.0479
            57  O3c O    36.2486  -16.5147
            58  O3c O    33.8792  -16.5147
BOND        57
            1    26  27 1
            2    26  28 1
            3    26  29 2
            4    27  30 2
            5    30  31 1
            6    31  32 1
            7    31  33 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    5   7 1
            15    7   8 1
            16    8   9 1
            17    9  10 1
            18   10  11 1
            19   11  12 1
            20   12  13 1
            21   11  14 1
            22   14  15 1
            23    2  16 1
            24   16  17 1
            25   17  18 1
            26   17  19 2
            27   17  20 2
            28   13  21 1
            29   15  22 1
            30   21  23 1
            31   22  24 1
            32    7  25 1 #Up
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   37  38 1
            37   38  39 2
            38   34  39 1
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   44  49 1
            47   49  50 1
            48   35  54 1
            49   54  55 1
            50   55  56 1
            51   55  57 2
            52   55  58 2
            53   46  47 1
            54   50  51 1
            55   47  48 1
            56   51  52 1
            57   40  53 1 #Up
BRACKET     1    17.6400  -19.1800   17.6400  -12.2500
            1    37.8000  -12.2500   37.8000  -19.1800
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  21  23  14
            1   15  22  24  25  16  17  18  19  20
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58
///
ENTRY       D02993                      Drug
NAME        Arzoxifene hydrochloride (USAN)
FORMULA     C28H29NO4S. HCl
EXACT_MASS  511.1584
MOL_WEIGHT  512.0601
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic, Selective estrogen receptor modulator (SERM)
COMMENT     Treatment of symptoms associated with uterine fibroids, endometriosis, and dysfunctional uterine bleeding, In the treatment of estrogen receptor positive recurrent/metastatic breast cancer, As an adjuvant to breast cancer therapy
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 182133-27-3
            PubChem: 17397149
            LigandBox: D02993
ATOM        35
            1   C8y C    17.5700  -26.0400
            2   C8x C    17.5700  -27.4400
            3   C8x C    18.7600  -28.1400
            4   C8y C    20.0200  -27.4400
            5   C8x C    20.0200  -26.0400
            6   C8x C    18.7600  -25.3400
            7   O2a O    16.3800  -25.3400
            8   C8y C    15.1900  -26.0400
            9   O2a O    21.2100  -28.1400
            10  C1b C    22.4000  -27.4400
            11  C1b C    23.5900  -28.1400
            12  N1y N    24.7800  -27.4400
            13  C1x C    26.0400  -28.1400
            14  C1x C    27.3000  -27.4400
            15  C1x C    27.3000  -26.0400
            16  C1x C    26.1100  -25.3400
            17  C1x C    24.7800  -26.0400
            18  C8y C    14.0700  -25.2000
            19  S2x S    12.9500  -25.9700
            20  C8y C    13.3700  -27.3000
            21  C8y C    14.7000  -27.3000
            22  C8x C    12.6000  -28.4900
            23  C8y C    13.3000  -29.8200
            24  C8x C    14.7000  -29.8200
            25  C8x C    15.4000  -28.5600
            26  C8y C    14.0700  -23.8000
            27  C8x C    12.8800  -21.7000
            28  C8x C    12.8800  -23.1000
            29  C8x C    15.3300  -23.1000
            30  C8x C    15.3300  -21.7000
            31  C8y C    14.0700  -21.0000
            32  O2a O    14.0700  -19.6000
            33  O1a O    12.6000  -31.0100
            34  C1a C    15.2824  -18.9000
            35  X   Cl   23.1700  -22.0500
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19    8  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    8  21 1
            24   20  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   21  25 2
            29   18  26 1
            30   27  28 2
            31   28  26 1
            32   29  30 1
            33   30  31 2
            34   27  31 1
            35   31  32 1
            36   26  29 2
            37   23  33 1
            38   32  34 1
///
ENTRY       D02994                      Drug
NAME        Rituximab (USAN/INN);
            Rituximab (genetical recombination) (JAN);
            Rituximab (genetical recombination) [Rituximab biosimilar 1] (JAN);
            Rituximab (genetical recombination) [Rituximab biosimilar 2] (JAN);
            Rituximab-abbs;
            Rituximab-pvvr;
            Rituximab-arrx;
            Rituxan (TN);
            Riabni (TN);
            Truximab (TN)
REMARK      Therapeutic category: 4291
            ATC code: L01FA01
            Product: D02994<JP/US>
            Product (mixture): D11393<US>
EFFICACY    Antineoplastic, Anti-CD20 antibody
  DISEASE   Non-Hodgkin's lymphoma (CD20-positive) [DS:H02418]
            Chronic lymphocytic leukemia (CD20-positive) [DS:H00005]
            Rheumatoid arthritis [DS:H00630]
            Granulomatosis with polyangiitis; Wegener's granulomatosis [DS:H01655]
            Microscopic polyangiitis [DS:H01658]
            Pemphigus vulgaris [DS:H01648]
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
INTERACTION  
DBLINKS     CAS: 174722-31-7
            PubChem: 17397150
            NIKKAJI: J1.653.613J
///
ENTRY       D02995                      Drug
NAME        Asenapine maleate (JAN/USAN);
            Saphris (TN)
FORMULA     C17H16ClNO. C4H4O4
EXACT_MASS  401.103
MOL_WEIGHT  401.8402
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 1179
            ATC code: N05AH05
            Chemical structure group: DG03100
            Product (DG03100): D11769<US> D02995<JP/US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
COMMENT     Treatment of psychosis
TARGET      HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
            HTR6 [HSA:3362] [KO:K04162]
            HTR7 [HSA:3363] [KO:K04163]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 85650-56-2
            PubChem: 17397151
            ChEBI: 71245
            LigandBox: D02995
            NIKKAJI: J349.614G
ATOM        28
            1   C8y C    13.9474  -15.0494
            2   C1y C    14.8548  -16.0964
            3   C1y C    16.2507  -16.0964
            4   C8y C    17.0882  -14.9797
            5   C8y C    14.2267  -13.6535
            6   C8y C    16.7392  -13.6535
            7   O2x O    15.4829  -13.0254
            8   C8x C    17.7861  -12.6764
            9   C8x C    19.1123  -13.0254
            10  C8x C    19.4612  -14.4213
            11  C8x C    18.4143  -15.3984
            12  C8x C    12.6214  -15.4682
            13  C8y C    11.5744  -14.5608
            14  C8x C    11.8536  -13.1650
            15  C8x C    13.1798  -12.7462
            16  C1x C    16.7392  -17.4224
            17  N1y N    15.6225  -18.2600
            18  C1x C    14.4360  -17.4224
            19  X   Cl   10.2483  -14.9797
            20  C1a C    15.6225  -19.6559
            21  O6a O    21.2759  -16.2359
            22  C6a C    22.6019  -16.2359
            23  O6a O    23.2999  -17.3526
            24  C2b C    23.2999  -15.0494
            25  C2b C    24.9052  -15.0494
            26  C6a C    25.6032  -16.2359
            27  O6a O    26.9990  -16.2359
            28  O6a O    24.9750  -17.4224
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21    2  18 1
            22   13  19 1
            23   17  20 1
            24   21  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   26  28 1
///
ENTRY       D02996                      Drug
NAME        Asoprisnil (USAN/INN)
FORMULA     C28H35NO4
EXACT_MASS  449.2566
MOL_WEIGHT  449.5818
EFFICACY    Replenisher (hormone)
COMMENT     Selective progesterone receptor modulator
            Treatment of endometriosis and uterine fibroids, Possible adjunct to hormone replacement therapy
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 199396-76-4
            PubChem: 17397152
            PDB-CCD: AS0
            LigandBox: D02996
            NIKKAJI: J2.307.050B
ATOM        33
            1   C2y C    28.3389  -18.0465
            2   C1y C    29.4579  -18.7458
            3   C1y C    28.3389  -16.6477
            4   C2y C    27.0800  -18.7458
            5   C1y C    30.7169  -18.0465
            6   C1x C    29.4579  -20.0747
            7   C1x C    29.5279  -16.0182
            8   C8y C    27.1499  -15.9483
            9   C2y C    27.0800  -20.0747
            10  C1x C    25.9610  -18.0465
            11  C1z C    30.7168  -16.7176
            12  C1x C    28.2690  -20.7741
            13  C8x C    27.1499  -14.6194
            14  C8x C    25.9610  -16.6477
            15  C2x C    25.9610  -20.7741
            16  C1x C    24.7720  -18.7458
            17  C8x C    25.9610  -13.9201
            18  C8x C    24.7720  -15.9483
            19  C5x C    24.7720  -20.0747
            20  C8y C    24.7720  -14.6194
            21  O5x O    23.5830  -20.7741
            22  C1a C    30.7168  -15.0391
            23  C1x C    33.0248  -18.0465
            24  C1x C    33.0248  -16.7176
            25  C1z C    31.9058  -16.0882
            26  O2a O    31.9058  -14.7593
            27  C2b C    23.5578  -13.9249
            28  N2b N    22.3704  -14.6174
            29  O1b O    21.1827  -13.9385
            30  C1a C    30.6967  -14.0892
            31  C1b C    33.1182  -15.3882
            32  O2a O    34.5182  -15.3882
            33  C1a C    35.2110  -14.1881
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   6 1
            5     3   7 1
            6     3   8 1 #Up
            7     4   9 1
            8     4  10 1
            9     6  12 1
            10    8  13 2
            11    8  14 1
            12    9  15 2
            13   10  16 1
            14   13  17 1
            15   14  18 2
            16   15  19 1
            17   17  20 2
            18   19  21 2
            19    7  11 1
            20    9  12 1
            21   16  19 1
            22   18  20 1
            23   11  22 1 #Up
            24   23  24 1
            25   24  25 1
            26   11  25 1
            27   25  26 1 #Up
            28    5  11 1
            29    5  23 1
            30    2   5 1
            31   20  27 1
            32   27  28 2
            33   28  29 1
            34   26  30 1
            35   25  31 1 #Down
            36   31  32 1
            37   32  33 1
///
ENTRY       D02997                      Drug
NAME        Asparaginase (USAN);
            L-Asparaginase (JAN);
            Asparaginase Erwinia chrysanthemi (USAN);
            Asparaginase erwinia chrysanthemi (recombinant)-rywn;
            Elspar (TN);
            Erwinaze (TN);
            Rylaze (TN)
SOURCE      Escherichia coli [TAX:562] (JAN), Erwinia chrysanthemi [TAX:556] (USAN)
REMARK      Therapeutic category: 4291
            ATC code: L01XX02
            Product: D02997<JP/US>
EFFICACY    Antineoplastic, Enzyme (L-asparaginase)
  DISEASE   Acute lymphoblastic leukemia [DS:H00001 H00002]
COMMENT     PEG-L-asparaginase
INTERACTION  
DBLINKS     CAS: 9015-68-3
            PubChem: 17397153
///
ENTRY       D02998                      Drug
NAME        Aspartocin (USAN)
FORMULA     C42H64N12O12S2
EXACT_MASS  992.4208
MOL_WEIGHT  993.1608
EFFICACY    Antibacterial
DBLINKS     CAS: 4117-65-1
            PubChem: 17397154
            LigandBox: D02998
ATOM        68
            1   C1b C    33.4639  -24.2640
            2   C1y C    27.4138  -17.9387
            3   C1x C    28.6292  -17.2391
            4   S3x S    29.8449  -17.9387
            5   S3x S    31.0605  -17.2391
            6   C1x C    32.2690  -17.9387
            7   C1y C    33.4844  -17.2391
            8   N1x N    34.7001  -17.9387
            9   C5x C    27.4138  -19.3523
            10  O5x O    26.1947  -20.0520
            11  C5x C    35.9198  -17.2406
            12  C1y C    37.1379  -17.9416
            13  O5x O    35.9215  -15.8342
            14  N1x N    37.1362  -19.3552
            15  C5x C    35.9166  -20.0533
            16  C1y C    35.9149  -21.4527
            17  O5x O    34.6984  -19.3523
            18  N1x N    34.6950  -22.1650
            19  C5x C    33.4770  -21.4569
            20  C1y C    32.2573  -22.1621
            21  O5x O    33.4787  -20.0504
            22  N1x N    31.0462  -21.4541
            23  C5x C    29.8266  -22.1592
            24  C1y C    28.6084  -21.4512
            25  N1x N    28.6101  -20.0447
            26  O5x O    29.8249  -23.5586
            27  C1c C    32.2538  -23.5615
            28  C1a C    31.0218  -24.2692
            29  N1a N    26.2196  -17.2478
            30  C1b C    27.3887  -22.1564
            31  C8y C    27.3870  -23.5557
            32  C8x C    26.1786  -24.2495
            33  C8x C    26.1769  -25.6488
            34  C8y C    27.3880  -26.3500
            35  C8x C    28.6006  -25.6517
            36  C8x C    28.6023  -24.2524
            37  O1a O    27.3864  -27.7559
            38  C1b C    37.1279  -22.1501
            39  C5a C    38.3385  -21.4481
            40  N1a N    39.5517  -22.1455
            41  O5a O    38.3359  -20.0475
            42  C1b C    38.3576  -17.2435
            43  C5a C    39.5756  -17.9446
            44  N1a N    40.7944  -17.2390
            45  O5a O    39.5774  -19.3466
            46  C5a C    33.4844  -15.8398
            47  O5a O    34.6964  -15.1400
            48  N1y N    32.2728  -15.1400
            49  C1y C    32.2728  -13.7408
            50  C1x C    30.9421  -13.3084
            51  C1x C    30.1196  -14.4405
            52  C1x C    30.9421  -15.5725
            53  C5a C    33.4844  -13.0412
            54  N1b N    34.6861  -13.7338
            55  O5a O    33.4839  -11.6381
            56  C1c C    35.8907  -13.0372
            57  C5a C    37.0901  -13.7288
            58  N1b N    38.2765  -13.0428
            59  C1b C    39.4711  -13.7316
            60  C5a C    40.6600  -13.0443
            61  N1a N    41.8532  -13.7324
            62  C1b C    35.8896  -11.6201
            63  C1c C    37.1168  -10.9103
            64  C1a C    37.1155   -9.5201
            65  O5a O    37.0910  -15.1200
            66  C1a C    38.3213  -11.6044
            67  O5a O    40.6591  -11.6200
            68  C1a C    33.4639  -25.6640
BOND        70
            1    24  25 1
            2     3   4 1
            3    23  26 2
            4     7   8 1
            5     2   9 1
            6    14  15 1
            7     4   5 1
            8    15  16 1
            9    20  27 1
            10   27   1 1
            11    9  10 2
            12   15  17 2
            13    9  25 1
            14   16  18 1
            15    2   3 1
            16   18  19 1
            17    8  11 1
            18   19  20 1
            19    5   6 1
            20   19  21 2
            21   11  12 1
            22   22  23 1
            23   11  13 2
            24   23  24 1
            25    6   7 1
            26   12  14 1
            27   27  28 1 #Down
            28    2  29 1 #Up
            29   30  31 1
            30   31  32 2
            31   32  33 1
            32   33  34 2
            33   34  35 1
            34   35  36 2
            35   36  31 1
            36   34  37 1
            37   24  30 1 #Down
            38   20  22 1
            39   38  39 1
            40   39  40 1
            41   39  41 2
            42   16  38 1 #Down
            43   42  43 1
            44   43  44 1
            45   43  45 2
            46   12  42 1 #Down
            47   46  47 2
            48   46  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   48  52 1
            54   53  54 1
            55   53  55 2
            56   54  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   49  53 1 #Up
            63    7  46 1 #Up
            64   56  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   57  65 2
            68   63  66 1
            69   60  67 2
            70    1  68 1
///
ENTRY       D02999                      Drug
NAME        Asperlin (USAN)
FORMULA     C10H12O5
EXACT_MASS  212.0685
MOL_WEIGHT  212.1993
SOURCE      Aspergillus nidulans [TAX:162425]
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01725  Epoxide
EFFICACY    Antibacterial, Antineoplastic
INTERACTION  
DBLINKS     CAS: 30387-51-0
            PubChem: 17397155
            LigandBox: D02999
            NIKKAJI: J679.802K
ATOM        15
            1   C1y C    12.5300  -16.5200
            2   O7x O    12.5300  -17.9200
            3   C7x C    13.7424  -18.6200
            4   C2x C    14.9549  -17.9200
            5   C2x C    14.9549  -16.5200
            6   C1y C    13.7424  -15.8200
            7   O6a O    13.7424  -20.0200
            8   C1a C    16.1673  -14.4200
            9   C7a C    14.9549  -13.7200
            10  O7a O    13.7424  -14.4200
            11  O6a O    14.9549  -12.3200
            12  C1y C    11.3176  -15.8200
            13  C1y C    10.1051  -16.5200
            14  C1a C     8.8927  -15.8200
            15  O2x O    10.1051  -15.1200
BOND        16
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     3   7 2
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    9  11 2
            11    2   1 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   12  15 1
///
ENTRY       D03001                      Drug
NAME        Atevirdine mesylate (USAN)
FORMULA     C21H25N5O2. CH4SO3
EXACT_MASS  475.1889
MOL_WEIGHT  475.5612
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 138540-32-6
            PubChem: 17397157
            LigandBox: D03001
            NIKKAJI: J572.443K
ATOM        33
            1   C5a C    17.3276  -18.0504
            2   O5a O    17.3276  -19.4445
            3   N1y N    13.7026  -15.9590
            4   C1x C    13.7026  -17.3532
            5   C1x C    14.8877  -18.0504
            6   N1y N    16.1425  -17.3532
            7   C1x C    16.1425  -15.9590
            8   C1x C    14.8877  -15.2619
            9   C8y C    12.4924  -15.2668
            10  N5x N    12.4866  -13.8681
            11  C8x C    11.2764  -13.1760
            12  C8x C    10.0020  -13.8781
            13  C8x C    10.0078  -15.2768
            14  C8y C    11.2879  -15.9689
            15  N1b N    11.2934  -17.3529
            16  C1b C    10.0661  -18.0682
            17  C1a C     8.8571  -17.3768
            18  C8y C    18.5501  -17.3513
            19  C8x C    18.5501  -15.9528
            20  N4x N    19.8801  -17.7834
            21  C8y C    20.7022  -16.6520
            22  C8y C    19.8801  -15.5206
            23  C8x C    22.0930  -16.6457
            24  C8x C    22.6618  -15.2982
            25  C8y C    21.8397  -14.2367
            26  C8x C    20.4489  -14.2430
            27  O2a O    22.4357  -13.0134
            28  C1a C    23.8324  -12.9849
            29  O1d O    26.9834  -16.6264
            30  S4a S    26.9834  -18.0240
            31  C1a C    25.5858  -18.0240
            32  O1d O    28.3811  -18.0240
            33  O1d O    26.9834  -19.4216
BOND        35
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     6   1 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    1  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   19  22 1
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   29  30 2
            33   30  31 1
            34   30  32 1
            35   30  33 2
///
ENTRY       D03002                      Drug
NAME        Atipamezole (USAN/INN);
            Antisedan (TN)
FORMULA     C14H16N2
EXACT_MASS  212.1313
MOL_WEIGHT  212.2902
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
EFFICACY    Antidepressant, alpha2-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 104054-27-5
            PubChem: 17397158
            LigandBox: D03002
            NIKKAJI: J134.051D
ATOM        16
            1   C8x C    25.2700  -14.7000
            2   C8x C    25.2700  -16.1000
            3   C8x C    26.5300  -16.8000
            4   C8y C    27.7200  -16.1000
            5   C8y C    27.7200  -14.7000
            6   C8x C    26.5300  -14.0000
            7   C1x C    29.0500  -16.5200
            8   C1x C    29.0500  -14.2800
            9   C1z C    29.8900  -15.4000
            10  C8y C    30.5900  -16.5900
            11  C1a C    31.9900  -14.1400
            12  C1b C    30.5900  -14.1400
            13  C8x C    31.9900  -16.5900
            14  N4x N    30.1700  -17.9200
            15  C8x C    31.2900  -18.7600
            16  N5x N    32.4100  -17.9200
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     7   9 1
            10    9   8 1
            11    9  10 1
            12   11  12 1
            13    9  12 1
            14   13  10 2
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   13  16 1
///
ENTRY       D03003                      Drug
NAME        Atiprimod dihydrochloride (USAN)
FORMULA     C22H44N2. 2HCl
EXACT_MASS  408.3038
MOL_WEIGHT  409.52
REMARK      Chemical structure group: DG02069
EFFICACY    Anti-inflammatory, Immunomodulator
DBLINKS     CAS: 130065-61-1
            PubChem: 17397159
            LigandBox: D03003
ATOM        26
            1   C1x C    12.8800  -13.8600
            2   C1x C    14.2800  -13.8600
            3   C1z C    14.9800  -12.6476
            4   C1x C    14.2800  -11.4351
            5   C1x C    12.8800  -11.4351
            6   C1z C    12.1800  -12.6476
            7   C1x C    15.6800  -13.8600
            8   C1x C    17.0494  -13.5689
            9   N1y N    17.1958  -12.1766
            10  C1x C    15.9168  -11.6072
            11  C1b C    11.4800  -11.4351
            12  C1b C    11.4800  -13.8600
            13  C1b C    10.0800  -11.4351
            14  C1b C    10.0800  -13.8600
            15  C1a C     9.3690  -10.2040
            16  C1a C     9.3800  -15.0724
            17  C1b C    18.4324  -11.4800
            18  C1b C    19.6449  -12.1800
            19  C1b C    20.8573  -11.4800
            20  N1c N    22.0697  -12.1800
            21  C1b C    23.2822  -11.4800
            22  C1a C    24.4946  -12.1800
            23  C1b C    22.0697  -13.5800
            24  C1a C    20.8573  -14.2800
            25  X   Cl   28.9800  -14.3500
            26  X   Cl   28.9800  -14.3500
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    6  11 1
            13    6  12 1
            14   11  13 1
            15   12  14 1
            16   13  15 1
            17   14  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1
BRACKET     1    27.3700  -15.1200   27.3700  -13.2300
            1    29.8900  -13.2300   29.8900  -15.1200
            1  2
  ORIGINAL  1   25
  REPEAT    1   26
///
ENTRY       D03004                      Drug
NAME        Atiprimod dimaleate (USAN)
FORMULA     C22H44N2. (C4H4O4)2
EXACT_MASS  568.3724
MOL_WEIGHT  568.7425
REMARK      Chemical structure group: DG02069
EFFICACY    Anti-inflammatory, Immunomodulator
DBLINKS     CAS: 183063-72-1
            PubChem: 17397160
            LigandBox: D03004
ATOM        40
            1   C1x C    15.8393  -19.6137
            2   C1x C    17.2324  -19.6137
            3   C1z C    17.9289  -18.4073
            4   C1x C    17.2324  -17.2009
            5   C1x C    15.8393  -17.2009
            6   C1z C    15.1429  -18.4073
            7   C1x C    18.6254  -19.6137
            8   C1x C    19.9880  -19.3240
            9   N1y N    20.1337  -17.9387
            10  C1x C    18.8610  -17.3721
            11  C1b C    14.4464  -17.2009
            12  C1b C    14.4464  -19.6137
            13  C1b C    13.0533  -17.2009
            14  C1b C    13.0533  -19.6137
            15  C1a C    12.3459  -15.9760
            16  C1a C    12.3568  -20.8201
            17  C1b C    21.3640  -17.2456
            18  C1b C    22.5705  -17.9421
            19  C1b C    23.7769  -17.2456
            20  N1c N    24.9832  -17.9421
            21  C1b C    26.1897  -17.2456
            22  C1a C    27.3961  -17.9421
            23  C1b C    24.9832  -19.3351
            24  C1a C    23.7769  -20.0316
            25  C2b C    23.8781  -21.8958
            26  C2b C    25.6162  -21.8958
            27  C6a C    26.3113  -23.0776
            28  C6a C    23.1830  -23.0776
            29  O6a O    21.7926  -23.0776
            30  O6a O    27.6322  -23.0776
            31  O6a O    25.6162  -24.2594
            32  O6a O    23.8781  -24.2594
            33  C2b C    23.8781  -21.8958
            34  C2b C    25.6162  -21.8958
            35  C6a C    26.3113  -23.0776
            36  O6a O    27.6322  -23.0776
            37  O6a O    25.6162  -24.2594
            38  C6a C    23.1830  -23.0776
            39  O6a O    21.7926  -23.0776
            40  O6a O    23.8781  -24.2594
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    6  11 1
            13    6  12 1
            14   11  13 1
            15   12  14 1
            16   13  15 1
            17   14  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 1
            26   25  26 2
            27   26  27 1
            28   25  28 1
            29   28  29 1
            30   27  30 2
            31   27  31 1
            32   28  32 2
            33   33  34 2
            34   34  35 1
            35   33  38 1
            36   38  39 1
            37   35  36 2
            38   35  37 1
            39   38  40 2
BRACKET     1    20.3700  -25.2000   20.3700  -21.0700
            1    28.2800  -21.0700   28.2800  -25.2000
            1  2
  ORIGINAL  1   25  26  27  30  31  28  29  32
  REPEAT    1   33  34  35  36  37  38  39  40
///
ENTRY       D03005                      Drug
NAME        Atiprosin maleate (USAN)
FORMULA     C20H29N3. C4H4O4
EXACT_MASS  427.2471
MOL_WEIGHT  427.5365
EFFICACY    Antihypertensive
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 89303-64-0
            PubChem: 17397161
            LigandBox: D03005
ATOM        31
            1   C8x C     4.2000  -18.5500
            2   C8x C     4.2000  -19.9500
            3   C8x C     5.3900  -20.6500
            4   C8y C     6.6500  -19.9500
            5   C8y C     6.6500  -18.5500
            6   C8x C     5.3900  -17.8500
            7   N4y N     7.9800  -20.3700
            8   C8y C     8.8200  -19.2500
            9   C8y C     7.9800  -18.1300
            10  C1x C     8.5400  -21.7000
            11  C1x C     9.9400  -21.8400
            12  C1y C    10.7800  -20.7200
            13  C1y C    10.1500  -19.3900
            14  N1y N    12.1800  -20.8600
            15  C1x C    12.9500  -19.6700
            16  C1x C    12.3900  -18.4100
            17  N1y N    10.9900  -18.2700
            18  C1a C     8.4000  -16.8000
            19  C1b C    10.4300  -17.0100
            20  C1a C    11.2700  -15.8900
            21  C1c C    12.6700  -22.0500
            22  C1a C    14.0700  -22.2600
            23  C1a C    11.9000  -23.2400
            24  O6a O    16.2400  -19.1100
            25  C6a C    17.6400  -19.1100
            26  O6a O    18.3400  -20.3000
            27  C2b C    18.3400  -17.9200
            28  C2b C    19.9500  -17.9200
            29  C6a C    20.6500  -19.1100
            30  O6a O    21.9800  -19.1100
            31  O6a O    19.9500  -20.3000
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  13 1
            16   12  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 1
            21    9  18 1
            22   17  19 1
            23   19  20 1
            24   14  21 1
            25   21  22 1
            26   21  23 1
            27   24  25 1
            28   25  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   29  31 1
///
ENTRY       D03007                      Drug
NAME        Atolide (USAN/INN)
FORMULA     C18H23N3O
EXACT_MASS  297.1841
MOL_WEIGHT  297.3947
EFFICACY    Anticonvulsant
DBLINKS     CAS: 16231-75-7
            PubChem: 17397163
            LigandBox: D03007
            NIKKAJI: J9.033F
ATOM        22
            1   C8y C    20.8433  -25.3944
            2   C8y C    20.8503  -23.9932
            3   C8x C    19.6395  -23.2829
            4   C8y C    18.4216  -23.9810
            5   C8x C    18.4145  -25.3822
            6   C8x C    19.6253  -26.0854
            7   C8x C    26.8915  -27.4785
            8   C8x C    26.8915  -26.0773
            9   C8y C    25.6743  -25.3802
            10  C8y C    24.4640  -26.0773
            11  C8x C    24.4640  -27.4785
            12  C8x C    25.6743  -28.1827
            13  C5a C    23.2654  -25.3873
            14  N1b N    22.0543  -26.0844
            15  O5a O    23.2637  -23.9861
            16  N1a N    25.6730  -24.0101
            17  N1c N    17.2162  -23.2786
            18  C1b C    17.2157  -21.8772
            19  C1a C    16.0030  -21.1777
            20  C1a C    14.7914  -23.2795
            21  C1b C    16.0041  -23.9790
            22  C1a C    22.0668  -23.3004
BOND        23
            1    10  13 1
            2    13  14 1
            3    14   1 1
            4     1   2 2
            5     2   3 1
            6     3   4 2
            7    13  15 2
            8     4   5 1
            9     5   6 2
            10    7   8 2
            11    8   9 1
            12    9  10 2
            13   10  11 1
            14   11  12 2
            15   12   7 1
            16    6   1 1
            17    9  16 1
            18    4  17 1
            19   18  17 1
            20   18  19 1
            21   20  21 1
            22   17  21 1
            23    2  22 1
///
ENTRY       D03008                      Drug
NAME        Atosiban (USAN/INN)
FORMULA     C43H67N11O12S2
EXACT_MASS  993.4412
MOL_WEIGHT  994.1886
REMARK      ATC code: G02CX01
            Chemical structure group: DG02835
EFFICACY    Tocolytic, Oxytocin receptor antagonist
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 90779-69-4
            PubChem: 17397164
            LigandBox: D03008
            NIKKAJI: J472.245K
ATOM        68
            1   C1y C    18.1982  -18.9124
            2   N1x N    18.1982  -17.6023
            3   C1x C    19.3235  -19.5702
            4   C5x C    19.3350  -16.9503
            5   S3x S    20.4601  -18.9124
            6   C1y C    19.3350  -15.6403
            7   O5x O    20.4601  -17.6023
            8   S3x S    21.5912  -19.5702
            9   N1x N    18.1982  -14.9881
            10  C1x C    22.7223  -18.9124
            11  C5x C    18.1982  -13.6839
            12  C1x C    23.8591  -19.5702
            13  C1y C    20.1947  -12.9626
            14  O5x O    17.0669  -13.0261
            15  C5x C    24.9903  -18.9124
            16  N1x N    22.0413  -13.6898
            17  C1c C    20.1420  -11.2588
            18  N1x N    26.1212  -19.5702
            19  O5x O    24.9903  -17.6023
            20  C5x C    23.8996  -12.9626
            21  C1a C    19.0226  -10.5811
            22  C1y C    27.2583  -18.9124
            23  C1y C    26.1443  -13.6898
            24  O5x O    23.8412  -11.6585
            25  C5x C    27.2583  -17.6023
            26  C1c C    27.4081  -13.0319
            27  N1x N    26.1212  -16.9503
            28  O5x O    28.3892  -16.9503
            29  C1b C    28.5971  -13.6205
            30  C1a C    29.7340  -12.9684
            31  C1b C    20.4601  -14.9881
            32  C5a C    21.5912  -15.6403
            33  N1a N    22.7223  -14.9881
            34  O5a O    21.5912  -16.9503
            35  O1a O    21.3782  -10.5706
            36  N1y N    17.0669  -20.8745
            37  C1y C    17.4882  -22.1093
            38  C5a C    17.0669  -19.5702
            39  C1x C    15.7512  -20.8975
            40  C1x C    16.4378  -22.8998
            41  O5a O    15.9358  -18.9124
            42  C1x C    15.3704  -22.1498
            43  C5a C    18.6194  -22.7615
            44  N1b N    19.7504  -22.1093
            45  O5a O    18.6194  -24.0773
            46  C1c C    20.8873  -22.7615
            47  C5a C    20.8873  -24.0773
            48  N1b N    22.0183  -24.7293
            49  O5a O    19.7504  -24.7293
            50  C1b C    23.1494  -24.0773
            51  C5a C    24.3476  -24.7701
            52  N1a N    25.5589  -24.0719
            53  O5a O    24.3467  -26.1558
            54  C1b C    22.0183  -22.1093
            55  C1b C    23.1494  -22.7615
            56  C1b C    24.2861  -22.1093
            57  N1a N    25.4666  -22.7951
            58  C1b C    28.3892  -19.5702
            59  C8y C    29.5203  -18.9124
            60  C8x C    30.6457  -19.5644
            61  C8x C    29.5145  -17.5966
            62  C8x C    31.7825  -18.9124
            63  C8x C    30.6457  -16.9503
            64  C8y C    31.7825  -17.5966
            65  O2a O    32.9137  -16.9503
            66  C1b C    34.1246  -17.6570
            67  C1a C    35.3433  -16.9613
            68  C1a C    27.3935  -11.6168
BOND        70
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   25  27 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    6  31 1 #Up
            35   17  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  42 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 2
            53   37  43 1 #Down
            54    1  38 1 #Up
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   46  54 1 #Up
            59   58  59 1
            60   59  60 2
            61   59  61 1
            62   60  62 1
            63   61  63 2
            64   62  64 2
            65   64  65 1
            66   63  64 1
            67   65  66 1
            68   66  67 1
            69   22  58 1 #Up
            70   26  68 1 #Up
///
ENTRY       D03009                      Drug
NAME        Atrasentan hydrochloride (USAN)
FORMULA     C29H38N2O6. HCl
EXACT_MASS  546.2497
MOL_WEIGHT  547.0828
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
EFFICACY    Antineoplastic, Endothelin receptor type A antagonist
COMMENT     Palliative treatment of bone pain due to metastatic prostate cancer and disease progression
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 195733-43-8
            PubChem: 17397165
            LigandBox: D03009
ATOM        38
            1   C1y C    26.0400  -21.0700
            2   C1x C    26.0400  -19.6700
            3   C8y C    22.4000  -21.7700
            4   C8y C    22.4000  -23.1700
            5   C8x C    23.5900  -23.8700
            6   C8x C    24.8500  -23.1700
            7   C8y C    24.8500  -21.7700
            8   C8x C    23.5900  -21.0700
            9   O2x O    21.0700  -21.3500
            10  C1x C    20.2300  -22.4700
            11  O2x O    21.0700  -23.5900
            12  C1y C    27.3700  -21.4900
            13  C1y C    28.2100  -20.3700
            14  N1y N    27.3700  -19.2500
            15  C6a C    27.7900  -22.8200
            16  C8y C    29.6100  -20.3700
            17  O6a O    29.1900  -22.8200
            18  O6a O    26.9500  -23.9400
            19  C8x C    30.3100  -21.5600
            20  C8x C    31.7100  -21.5600
            21  C8y C    32.4100  -20.3700
            22  C8x C    31.7100  -19.1800
            23  C8x C    30.3100  -19.1800
            24  O2a O    33.8100  -20.3700
            25  C1a C    34.5100  -21.5600
            26  C1b C    27.3700  -17.8500
            27  C5a C    26.1576  -17.1500
            28  N1c N    24.9621  -17.8404
            29  O5a O    26.1575  -15.7502
            30  C1b C    23.7747  -17.1549
            31  C1b C    24.9620  -19.2497
            32  C1b C    23.7706  -19.9378
            33  C1b C    22.5855  -19.2536
            34  C1a C    21.3931  -19.9423
            35  C1b C    22.5835  -17.8429
            36  C1b C    21.3940  -17.1562
            37  C1a C    20.2039  -17.8435
            38  X   Cl   32.7600  -24.3600
BOND        40
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11    4  11 1
            12    1   7 1 #Up
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16    2  14 1
            17   12  15 1 #Down
            18   13  16 1 #Up
            19   15  17 1
            20   15  18 2
            21   16  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   16  23 1
            27   21  24 1
            28   24  25 1
            29   14  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  35 1
            39   35  36 1
            40   36  37 1
///
ENTRY       D03010                      Drug
NAME        Atreleuton (USAN/INN)
FORMULA     C16H15FN2O2S
EXACT_MASS  318.0838
MOL_WEIGHT  318.3659
EFFICACY    Antiasthmatic, Arachidonate 5-lipoxygenase inhibitor
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 154355-76-7
            PubChem: 17397166
            LigandBox: D03010
            NIKKAJI: J710.520G
ATOM        22
            1   C8x C    13.4400  -17.5000
            2   C8y C    13.4400  -18.9000
            3   C8x C    14.6524  -19.6000
            4   C8x C    15.8649  -18.9000
            5   C8y C    15.8649  -17.5000
            6   C8x C    14.6524  -16.8000
            7   C8x C    18.2897  -18.9000
            8   C8y C    18.2897  -17.5000
            9   C1b C    17.0773  -16.8000
            10  C8x C    19.6212  -19.3326
            11  C8y C    20.4441  -18.2000
            12  S2x S    19.6212  -17.0674
            13  X   F    12.2276  -19.6000
            14  C3b C    21.8400  -18.2000
            15  C3b C    23.2400  -18.2000
            16  C1c C    24.6400  -18.2000
            17  C1a C    25.3400  -16.9876
            18  N1c N    25.3400  -19.4124
            19  C5a C    26.7400  -19.4124
            20  O5a O    27.4400  -18.2000
            21  O1b O    24.6400  -20.6249
            22  N1a N    27.4400  -20.6249
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 1
            14    2  13 1
            15   11  14 1
            16   14  15 3
            17   15  16 1
            18   16  17 1
            19   18  19 1
            20   19  20 2
            21   18  21 1
            22   22  19 1
            23   16  18 1 #Up
///
ENTRY       D03011                      Drug
NAME        Atropine oxide hydrochloride (USAN);
            Genatropine hydrochloride
FORMULA     C17H23NO4. HCl
EXACT_MASS  341.1394
MOL_WEIGHT  341.8298
REMARK      Chemical structure group: DG01243
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 4574-60-1
            PubChem: 17397167
            LigandBox: D03011
            NIKKAJI: J300.528C
ATOM        23
            1   X   Cl   32.2700  -19.6000
            2   C1x C    19.2038  -19.7208
            3   C1x C    19.5319  -18.5491
            4   C1y C    20.3755  -19.4396
            5   C1y C    20.7036  -18.2679
            6   N2y N    19.4382  -16.9556
            7   C1x C    22.2502  -19.4396
            8   C1x C    21.9690  -18.2679
            9   C1y C    23.2813  -20.0020
            10  O7a O    24.3593  -20.8925
            11  C7a C    25.5779  -20.8925
            12  C1c C    26.1872  -19.8145
            13  O6a O    26.1872  -22.0173
            14  C8y C    27.4058  -19.8145
            15  C1b C    25.5779  -18.7834
            16  O1a O    26.1872  -17.7055
            17  C8x C    28.1120  -21.0382
            18  C8x C    29.5120  -21.0385
            19  C8x C    30.2122  -19.8262
            20  C8x C    29.5061  -18.6025
            21  C8x C    28.1061  -18.6022
            22  C1a C    18.6891  -15.7714
            23  O3a O    18.2089  -17.5683
BOND        24
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1 #Down
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12   12  14 1
            13   12  15 1
            14   15  16 1
            15    5   6 1
            16    8   9 1
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
            23    6  22 1
            24    6  23 2
///
ENTRY       D03012                      Drug
NAME        Avasimibe (USAN/INN)
FORMULA     C29H43NO4S
EXACT_MASS  501.2913
MOL_WEIGHT  501.721
EFFICACY    Antihyperlipidemic, Cholesterol acyltransferase (ACAT) inhibitor
COMMENT     Anti-atherosclerotic
TARGET      SOAT [HSA:6646 8435] [KO:K00637]
DBLINKS     CAS: 166518-60-1
            PubChem: 17397168
            ChEBI: 177719
            LigandBox: D03012
ATOM        35
            1   C8x C    19.7400  -16.9400
            2   C8x C    19.7400  -18.3400
            3   C8y C    20.9524  -19.0400
            4   C8y C    22.1649  -18.3400
            5   C8y C    22.1649  -16.9400
            6   C8x C    20.9524  -16.2400
            7   C1c C    23.3960  -16.2290
            8   C1a C    24.6012  -16.9247
            9   C1a C    23.3957  -14.8401
            10  C1c C    20.9524  -20.4398
            11  C1a C    19.7232  -21.1497
            12  C1a C    22.1480  -21.1302
            13  O2a O    23.3960  -19.0510
            14  S4a S    24.6012  -18.3553
            15  N1b N    25.7835  -19.0381
            16  O3c O    25.8136  -17.6553
            17  O3c O    23.3887  -17.6553
            18  C5a C    26.9724  -18.3400
            19  C1b C    28.1849  -19.0400
            20  C8y C    29.5849  -19.0400
            21  C8y C    30.2909  -20.2633
            22  C8x C    31.6909  -20.2634
            23  C8y C    32.3911  -19.0511
            24  C8x C    31.6851  -17.8279
            25  C8y C    30.2851  -17.8277
            26  C1c C    29.6014  -16.6426
            27  C1a C    28.2101  -16.6423
            28  C1a C    30.2964  -15.4398
            29  C1c C    29.6099  -21.4424
            30  C1a C    28.2102  -21.4422
            31  C1a C    30.3002  -22.6380
            32  C1c C    33.8100  -19.0515
            33  C1a C    34.5153  -17.8306
            34  C1a C    34.5047  -20.2555
            35  O5a O    26.9672  -16.9401
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    3  10 1
            11   10  11 1
            12   10  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   21  29 1
            31   29  30 1
            32   29  31 1
            33   23  32 1
            34   32  33 1
            35   32  34 1
            36   18  35 2
///
ENTRY       D03013                      Drug
NAME        Avilamycin (USAN/INN);
            Surmax (TN)
EFFICACY    Antibacterial
DBLINKS     CAS: 11051-71-1
            PubChem: 17397169
            NIKKAJI: J611.058D
///
ENTRY       D03014                      Drug
NAME        Avitriptan fumarate (USAN)
FORMULA     C22H30N6O3S. C4H4O4
EXACT_MASS  574.221
MOL_WEIGHT  574.6492
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
EFFICACY    Antimigraine, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 171171-42-9
            PubChem: 17397170
            LigandBox: D03014
ATOM        40
            1   C8y C    19.4270  -21.7955
            2   C8y C    19.4329  -23.2021
            3   C8y C    20.7636  -21.3637
            4   C8x C    18.2189  -21.0837
            5   N4x N    20.7693  -23.6282
            6   C8x C    18.2131  -23.8966
            7   C8x C    21.5865  -22.4901
            8   C8y C    16.9993  -21.7897
            9   C8x C    17.0050  -23.1962
            10  C1b C    15.7794  -21.0951
            11  S4a S    14.5713  -21.8014
            12  N1b N    13.3632  -21.1011
            13  O3c O    15.5635  -22.8052
            14  O3c O    13.5732  -22.8052
            15  C1a C    12.1491  -21.8071
            16  C1b C    20.7636  -19.9637
            17  C1b C    22.0017  -19.2488
            18  C1b C    22.0018  -17.8502
            19  N1y N    23.1979  -17.1595
            20  C1x C    24.3853  -17.8450
            21  C1x C    25.5977  -17.1450
            22  N1y N    25.5977  -15.7450
            23  C1x C    24.4103  -15.0595
            24  C1x C    23.1979  -15.7595
            25  C8y C    26.8245  -15.0365
            26  N5x N    28.0319  -15.7334
            27  C8x C    29.2442  -15.0333
            28  N5x N    29.2441  -13.6333
            29  C8x C    28.0368  -12.9364
            30  C8y C    26.8244  -13.6365
            31  O2a O    25.6071  -12.9337
            32  C1a C    24.3975  -13.6322
            33  O6a O    24.6639  -22.6583
            34  C6a C    25.8796  -21.9587
            35  C2b C    27.0951  -22.6512
            36  C2b C    28.3037  -21.9516
            37  C6a C    29.5194  -22.6440
            38  O6a O    30.7352  -21.9445
            39  O6a O    29.5123  -24.0506
            40  O6a O    25.8766  -20.5522
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2
            14   12  15 1
            15    5   7 1
            16    8   9 2
            17    3  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   30  31 1
            35   31  32 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   34  40 2
///
ENTRY       D03015                      Drug
NAME        Avobenzone (USP/INN)
FORMULA     C20H22O3
EXACT_MASS  310.1569
MOL_WEIGHT  310.3869
EFFICACY    Ultraviolet screen
COMMENT     Comonent of Shade uvaguard (TN)
DBLINKS     CAS: 70356-09-1
            PubChem: 17397171
            LigandBox: D03015
            NIKKAJI: J149.841J
ATOM        23
            1   C8y C    27.0168  -15.1357
            2   C5a C    28.2449  -14.4118
            3   C8x C    25.7825  -14.4310
            4   C8x C    27.0168  -16.5575
            5   C1b C    29.4858  -15.1293
            6   O5a O    28.2384  -13.2210
            7   C8x C    24.5674  -15.1357
            8   C8x C    25.7825  -17.2751
            9   C5a C    29.4981  -16.5640
            10  C8y C    24.5674  -16.5575
            11  C8y C    30.7838  -17.2685
            12  O5a O    28.3537  -17.2685
            13  C1d C    23.3459  -17.2555
            14  C8x C    30.7904  -18.6709
            15  C8x C    31.9990  -16.5704
            16  C8x C    31.9990  -19.3820
            17  C8x C    33.2840  -17.2621
            18  C8y C    33.2205  -18.6709
            19  O2a O    34.4420  -19.3690
            20  C1a C    35.6188  -18.6828
            21  C1a C    22.1105  -16.5353
            22  C1a C    23.4094  -18.6235
            23  C1a C    22.1373  -17.9533
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    8  10 1
            20   17  18 1
            21   19  20 1
            22   13  21 1
            23   13  22 1
            24   13  23 1
///
ENTRY       D03016                      Drug
NAME        Avoparcin (USAN/INN)
FORMULA     C83H92ClN9O31
EXACT_MASS  1745.5588
MOL_WEIGHT  1747.1133
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
EFFICACY    Antibacterial
COMMENT     Glycopeptide
INTERACTION  
DBLINKS     CAS: 37332-99-3
            PubChem: 17397172
            LigandBox: D03016
            NIKKAJI: J138.964E
ATOM        124
            1   C1y C    34.8736  -32.4241
            2   C1y C    34.8736  -33.8211
            3   C1y C    36.0834  -34.5196
            4   C1x C    37.2933  -33.8211
            5   C1y C    37.2933  -32.4241
            6   O2x O    36.0834  -31.7256
            7   C1y C    48.2279  -22.7917
            8   C1x C    48.2279  -24.1193
            9   C1y C    49.4158  -24.8181
            10  C1y C    50.6037  -24.1193
            11  C1y C    50.6037  -22.7917
            12  O2x O    49.4158  -22.0929
            13  C1a C    51.7916  -22.0929
            14  O1a O    51.7916  -24.8181
            15  N1a N    49.4158  -26.2157
            16  C8y C    38.3750  -24.0495
            17  C8y C    39.5630  -23.3507
            18  C8y C    37.2570  -23.3507
            19  O2a O    38.3750  -25.3771
            20  C8x C    39.5630  -22.0230
            21  O2x O    40.7509  -24.0495
            22  C8x C    37.2570  -22.0230
            23  O2x O    36.0691  -24.0495
            24  C1y C    37.2570  -27.1940
            25  C8y C    38.3750  -21.3242
            26  C8y C    41.9388  -23.3507
            27  C8y C    34.8811  -23.3507
            28  C1y C    37.2570  -28.5217
            29  O2x O    36.0691  -26.4952
            30  C1y C    38.3750  -19.9266
            31  C8y C    41.9388  -22.0230
            32  C8x C    43.1267  -24.0495
            33  C8x C    33.6932  -24.0495
            34  C8x C    34.8811  -22.0230
            35  O2a O    38.7943  -30.1988
            36  C1y C    36.0691  -29.2205
            37  C1y C    34.8811  -27.1940
            38  C5x C    39.4931  -19.2279
            39  N1x N    37.1871  -19.2978
            40  C8x C    43.1267  -21.3242
            41  X   Cl   40.7509  -21.3242
            42  C8x C    44.2448  -23.3507
            43  C8x C    32.5052  -23.3507
            44  C8x C    33.6932  -21.3242
            45  C1y C    34.8811  -28.5915
            46  O1a O    36.0691  -30.5481
            47  C1b C    33.6932  -26.4952
            48  N1x N    40.6810  -19.9266
            49  O5x O    39.4931  -17.9002
            50  C5x C    35.9991  -19.9266
            51  C8y C    44.2448  -22.0230
            52  C8y C    32.5052  -22.0230
            53  O1a O    33.6932  -29.2205
            54  O1a O    32.3655  -26.4952
            55  C1y C    41.8689  -19.2279
            56  C1y C    34.8113  -19.2978
            57  O5x O    35.9991  -21.3242
            58  C1y C    45.4327  -21.3242
            59  C1y C    31.3174  -21.3242
            60  C8y C    41.8689  -17.9002
            61  C5x C    43.0569  -19.9266
            62  N1x N    33.6932  -19.9266
            63  C1y C    45.4327  -19.9266
            64  O2a O    46.5508  -22.3025
            65  C1y C    31.3174  -19.9966
            66  O1a O    30.1294  -22.0230
            67  C8x C    43.0569  -17.2014
            68  C8x C    40.6810  -17.2014
            69  N1x N    44.2448  -19.2279
            70  O5x O    44.0352  -20.8351
            71  C5x C    32.5052  -19.2978
            72  C5x C    46.6206  -19.2279
            73  N1b N    30.1294  -19.2978
            74  C8y C    43.0569  -15.8737
            75  C8x C    40.6810  -15.8737
            76  O5x O    32.5052  -17.9002
            77  N1x N    46.6206  -17.9002
            78  O5x O    47.7387  -19.9266
            79  C5a C    28.9415  -19.9266
            80  C8y C    44.2448  -15.1749
            81  C8y C    41.8689  -15.1749
            82  C1y C    45.4327  -17.2014
            83  C1c C    27.8234  -19.2978
            84  O5a O    28.9415  -21.3242
            85  C8y C    45.4327  -15.8737
            86  C8y C    44.2448  -13.8473
            87  O1a O    41.8689  -13.8473
            88  C6a C    47.6688  -15.9436
            89  N1b N    26.6355  -19.9266
            90  C8x C    46.5508  -15.1749
            91  C8x C    45.3628  -13.1485
            92  O1a O    43.0569  -13.1485
            93  O6a O    49.0664  -15.9436
            94  O6a O    47.6688  -14.5461
            95  C1a C    25.4476  -19.2978
            96  C8y C    46.5508  -13.8473
            97  O1a O    47.7387  -13.1485
            98  C8y C    34.8113  -17.9002
            99  C8x C    35.9991  -17.2014
            100 C8x C    35.9991  -15.8039
            101 C8y C    34.7413  -15.1051
            102 C8x C    33.5535  -15.8039
            103 C8x C    33.5535  -17.2014
            104 O1a O    34.7413  -13.7075
            105 C8y C    27.8234  -17.9002
            106 C1y C    26.6355  -13.0786
            107 C1y C    26.6355  -11.7510
            108 C1y C    25.4476  -11.0522
            109 C1y C    24.2596  -11.7510
            110 C1y C    24.2596  -13.0786
            111 O2x O    25.4476  -13.7774
            112 C8x C    29.0113  -17.2713
            113 C8x C    29.0113  -15.8737
            114 C8y C    27.8234  -15.1749
            115 C8x C    26.6355  -15.8737
            116 C8x C    26.6355  -17.2014
            117 O2a O    27.8234  -13.7774
            118 O1a O    23.0717  -11.0522
            119 C1a C    23.0018  -13.7774
            120 O1a O    27.8234  -11.0522
            121 O1a O    25.4476   -9.6546
            122 C1a C    33.6638  -31.7256
            123 O1a O    33.6638  -34.5196
            124 N1a N    36.0834  -35.9164
BOND        137
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   11  13 1 #Up
            14   10  14 1 #Down
            15    9  15 1 #Down
            16   16  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1
            23   24  19 1 #Up
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1 #Down
            35   28  36 1
            36   29  37 1
            37   30  38 1
            38   30  39 1 #Up
            39   31  40 2
            40   31  41 1
            41   32  42 1
            42   33  43 2
            43   34  44 1
            44   36  45 1
            45   36  46 1 #Up
            46   37  47 1 #Up
            47   38  48 1
            48   38  49 2
            49   39  50 1
            50   40  51 1
            51   43  52 1
            52   45  53 1 #Down
            53   47  54 1
            54   48  55 1
            55   50  56 1
            56   50  57 2
            57   51  58 1
            58   52  59 1
            59   55  60 1
            60   55  61 1 #Down
            61   56  62 1
            62   58  63 1
            63   58  64 1 #Down
            64   59  65 1
            65   59  66 1 #Up
            66   60  67 1
            67   60  68 2
            68   61  69 1
            69   61  70 2
            70   62  71 1
            71   63  72 1
            72   65  73 1 #Up
            73   67  74 2
            74   68  75 1
            75   71  76 2
            76   72  77 1
            77   72  78 2
            78   73  79 1
            79   74  80 1
            80   74  81 1
            81   77  82 1
            82   79  83 1
            83   79  84 2
            84   80  85 2
            85   80  86 1
            86   81  87 1
            87   82  88 1 #Down
            88   83  89 1 #Down
            89   85  90 1
            90   86  91 2
            91   86  92 1
            92   88  93 1
            93   88  94 2
            94   89  95 1
            95   90  96 2
            96   96  97 1
            97   22  25 2
            98   37  45 1
            99   42  51 2
            100  44  52 2
            101  63  69 1 #Down
            102  65  71 1 #Down
            103  75  81 2
            104  82  85 1
            105  91  96 1
            106   7  64 1 #Down
            107  56  98 1 #Up
            108  98  99 2
            109  99 100 1
            110 100 101 2
            111 101 102 1
            112 102 103 2
            113  98 103 1
            114 101 104 1
            115 106 107 1
            116 107 108 1
            117 108 109 1
            118 109 110 1
            119 110 111 1
            120 106 111 1
            121 112 105 1
            122 112 113 2
            123 113 114 1
            124 114 115 2
            125 115 116 1
            126 105 116 2
            127 114 117 1
            128 106 117 1 #Down
            129 109 118 1 #Down
            130 110 119 1 #Up
            131 107 120 1 #Up
            132 108 121 1 #Up
            133  83 105 1
            134   5  35 1 #Up
            135   1 122 1 #Down
            136   2 123 1 #Up
            137   3 124 1 #Up
///
ENTRY       D03017                      Drug
NAME        Avridine (USAN)
FORMULA     C43H90N2O2
EXACT_MASS  666.7002
MOL_WEIGHT  667.1869
EFFICACY    Antiviral
DBLINKS     CAS: 35607-20-6
            PubChem: 17397173
            ChEBI: 188846
            LigandBox: D03017
            NIKKAJI: J22.163E
ATOM        47
            1   C1b C    26.0400  -17.9900
            2   C1b C    28.4649  -17.9900
            3   N1c N    27.2524  -17.2900
            4   C1b C    30.8897  -17.9900
            5   C1b C    29.6773  -17.2900
            6   N1c N    32.0873  -17.2985
            7   C1b C    33.2756  -17.9845
            8   C1b C    32.0874  -15.8903
            9   C1b C    27.2524  -15.8902
            10  C1b C    24.8276  -17.2900
            11  C1b C    23.6151  -17.9900
            12  C1b C    22.4027  -17.2900
            13  C1b C    21.1903  -17.9900
            14  C1b C    19.9778  -17.2900
            15  C1b C    18.7654  -17.9900
            16  C1b C    17.5530  -17.2900
            17  C1b C    16.3405  -17.9900
            18  C1b C    15.1281  -17.2900
            19  C1b C    13.9156  -17.9900
            20  C1b C    12.7032  -17.2900
            21  C1b C    11.4908  -17.9900
            22  C1b C    10.2783  -17.2900
            23  C1b C     9.0659  -17.9900
            24  C1b C     7.8535  -17.2900
            25  C1b C     6.6410  -17.9900
            26  C1a C     5.4286  -17.2900
            27  C1b C    26.0400  -15.1900
            28  C1b C    24.8276  -15.8900
            29  C1b C    23.6376  -15.1900
            30  C1b C    22.4251  -15.8900
            31  C1b C    21.2127  -15.1900
            32  C1b C    20.0003  -15.8900
            33  C1b C    18.7878  -15.1900
            34  C1b C    17.5754  -15.8900
            35  C1b C    16.3630  -15.1900
            36  C1b C    15.1505  -15.8900
            37  C1b C    13.9381  -15.1900
            38  C1b C    12.7256  -15.8900
            39  C1b C    11.5132  -15.1900
            40  C1b C    10.3008  -15.8900
            41  C1b C     9.0883  -15.1900
            42  C1b C     7.8759  -15.8900
            43  C1a C     6.6635  -15.1900
            44  C1b C    34.4664  -17.2969
            45  O1a O    35.6560  -17.9837
            46  C1b C    33.2793  -15.2020
            47  O1a O    34.4646  -15.8863
BOND        46
            1     2   3 1
            2     1   3 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     6   8 1
            8     3   9 1
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    9  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43    7  44 1
            44   44  45 1
            45    8  46 1
            46   46  47 1
///
ENTRY       D03018                      Drug
NAME        Axitirome (USAN/INN)
FORMULA     C25H24FNO6
EXACT_MASS  453.1588
MOL_WEIGHT  453.4596
EFFICACY    Antihyperlipidemic
COMMENT     Thyroid hormone mimetic
            Hypolipidemic
DBLINKS     CAS: 156740-57-7
            PubChem: 17397174
            LigandBox: D03018
ATOM        33
            1   C8y C    30.2400  -23.5200
            2   C8x C    30.2400  -22.1200
            3   C8x C    31.4300  -21.4200
            4   C8y C    32.6200  -22.1200
            5   C8x C    32.6200  -23.5200
            6   C8x C    31.4300  -24.2200
            7   X   F    33.8800  -21.4200
            8   C1c C    28.9800  -24.2200
            9   C8y C    27.7900  -23.5200
            10  O1a O    28.9800  -25.6200
            11  C8x C    26.6000  -24.2200
            12  C8y C    25.4100  -23.5200
            13  C8x C    25.4100  -22.1200
            14  C8x C    26.6000  -21.4200
            15  C8y C    27.7900  -22.1200
            16  O1a O    29.0500  -21.4200
            17  O2a O    24.1500  -24.2200
            18  C8y C    22.9600  -23.5200
            19  C8y C    21.7700  -24.2200
            20  C8x C    20.5800  -23.5200
            21  C8y C    20.5800  -22.1200
            22  C8x C    21.7700  -21.4200
            23  C8y C    22.9600  -22.1200
            24  C1a C    24.2200  -21.4200
            25  C1a C    21.7700  -25.6200
            26  N1b N    19.3200  -21.4200
            27  C5a C    18.1300  -22.1200
            28  C7a C    16.9400  -21.4200
            29  O5a O    18.1300  -23.5200
            30  O7a O    15.7500  -22.1200
            31  O6a O    16.9400  -20.0200
            32  C1b C    14.5600  -21.4200
            33  C1a C    13.3700  -22.1200
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   15  16 1
            18   12  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   23  24 1
            27   19  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   28  31 2
            34   30  32 1
            35   32  33 1
///
ENTRY       D03019                      Drug
NAME        Azabon (USAN)
FORMULA     C14H20N2O2S
EXACT_MASS  280.1245
MOL_WEIGHT  280.3858
EFFICACY    Stimulant (central)
DBLINKS     CAS: 1150-20-5
            PubChem: 17397175
            ChEBI: 177585
            LigandBox: D03019
            NIKKAJI: J8.651G
ATOM        19
            1   C8y C    27.7989  -15.7482
            2   S4a S    28.9546  -15.0684
            3   N1y N    30.4502  -16.2921
            4   O3c O    28.0029  -14.1167
            5   O3c O    30.1783  -14.2526
            6   C1x C    31.5379  -15.4083
            7   C1y C    32.8296  -15.7482
            8   C1x C    33.4414  -16.9719
            9   C1x C    30.4502  -17.6517
            10  C1x C    32.8296  -18.1956
            11  C1y C    31.5379  -18.4675
            12  C1x C    31.3992  -16.9317
            13  C1x C    32.5681  -17.2311
            14  C8x C    26.5749  -15.0547
            15  C8x C    25.3682  -15.7645
            16  C8y C    25.3095  -17.1644
            17  C8x C    26.5336  -17.8580
            18  C8x C    27.8103  -17.1482
            19  N1a N    24.1149  -17.8276
BOND        21
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     7   8 1
            6     3   9 1
            7     8  10 1
            8     6   7 1
            9     9  11 1
            10    3   6 1
            11   10  11 1
            12   12  13 1
            13   13   7 1
            14   11  12 1
            15    1  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    1  18 1
            21   16  19 1
///
ENTRY       D03020                      Drug
NAME        Imiglucerase (USAN/INN);
            Imiglucerase (genetical recombination) (JAN);
            Cerezyme (TN)
FORMULA     C2532H3843N671O711S16
EXACT_MASS  55537.0717
MOL_WEIGHT  55571.7149
SEQUENCE    ARPCIPKSFG YSSVVCVCNA TYCDSFDPPT FPALGTFSRY ESTRSGRRME LSMGPIQANH
            TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA QNLLLKSYFS EEGIGYNIIR
            VPMASCDFSI RTYTYADTPD DFQLHNFSLP EEDTKLKIPL IHRALQLAQR PVSLLASPWT
            SPTWLKTNGA VNGKGSLKGQ PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL
            LSGYPFQCLG FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE
            AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ SVRLGSWDRG
            MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS PIIVDITKDT FYKQPMFYHL
            GHFSKFIPEG SQRVGLVASQ KNDLDAVALM HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL
            ETISPGYSIH TYLWHRQ
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB02
            Product: D03020<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (glucocerebrosidase)
  DISEASE   Gaucher disease [DS:H00126]
COMMENT     Enzyme replacement therapy product
TARGET      GBA* [HSA_VAR:2629v1] [HSA:2629] [KO:K01201]
  NETWORK   N10017  Replacement of deficient GBA
DBLINKS     CAS: 154248-97-2
            PubChem: 47205823
///
ENTRY       D03021                      Drug
NAME        Azacitidine (JAN/USAN/INN);
            Vidaza (TN)
FORMULA     C8H12N4O5
EXACT_MASS  244.0808
MOL_WEIGHT  244.2047
REMARK      Same as: C11262
            Therapeutic category: 4291
            ATC code: L01BC07
            Product: D03021<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Myelodysplastic syndrome [DS:H01481]
COMMENT     Cytidine [CPD:C00475] analog
TARGET      DNMT [HSA:1786 1788 1789] [KO:K00558 K17398 K17399]
INTERACTION  
DBLINKS     CAS: 320-67-2
            PubChem: 17397176
            ChEBI: 2038
            PDB-CCD: 5AE
            LigandBox: D03021
            NIKKAJI: J1.523G
ATOM        17
            1   C1y C    18.3340  -16.0895
            2   N4y N    19.6665  -15.6575
            3   C1y C    17.9014  -17.4167
            4   O2x O    17.1998  -15.2653
            5   C1y C    16.4982  -17.4167
            6   C1y C    16.0656  -16.0895
            7   O1a O    15.6799  -18.5506
            8   C1b C    14.7328  -15.6569
            9   O1a O    13.6982  -16.5982
            10  O1a O    18.7229  -18.5485
            11  C8x C    19.6636  -14.2586
            12  C8y C    20.8795  -16.3543
            13  N5x N    22.0894  -15.6524
            14  C8y C    22.0865  -14.2536
            15  N5x N    20.8736  -13.5567
            16  O5x O    20.8822  -17.7618
            17  N1a N    23.2968  -13.5514
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1 #Down
            7     6   8 1 #Up
            8     8   9 1
            9     5   6 1
            10    3  10 1 #Down
            11    2  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   12  16 2
            18   14  17 1
///
ENTRY       D03022                      Drug
NAME        Azaclorzine hydrochloride (USAN)
FORMULA     C22H24ClN3OS. 2HCl
EXACT_MASS  485.0862
MOL_WEIGHT  486.8853
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 49780-10-1
            PubChem: 17397177
            LigandBox: D03022
            NIKKAJI: J427.906I
ATOM        30
            1   X   Cl   33.3244  -19.5793
            2   S2x S    23.8141  -22.9027
            3   C8y C    25.0749  -22.2022
            4   C8y C    25.0749  -20.8014
            5   N1y N    23.8141  -20.1009
            6   C5a C    23.8141  -18.7000
            7   C1b C    25.0272  -17.9997
            8   O5a O    22.6010  -17.9997
            9   C1b C    25.0272  -16.5988
            10  N1y N    26.2234  -15.9080
            11  C1x C    27.4116  -16.5939
            12  C1y C    28.6247  -15.8934
            13  N1y N    28.6246  -14.4925
            14  C1x C    27.4366  -13.8067
            15  C1x C    26.2234  -14.5071
            16  C1x C    29.9571  -16.3263
            17  C1x C    30.7804  -15.1929
            18  C1x C    29.9570  -14.0597
            19  C8y C    22.6085  -20.8103
            20  C8y C    22.6183  -22.1857
            21  C8x C    21.3901  -20.1184
            22  C8x C    20.1816  -20.8276
            23  C8x C    20.1914  -22.2030
            24  C8x C    21.4098  -22.8949
            25  C8x C    26.2883  -22.9028
            26  C8x C    27.5018  -22.2022
            27  C8y C    27.5018  -20.8014
            28  C8x C    26.2883  -20.1008
            29  X   Cl   28.7359  -20.0884
            30  X   Cl   33.3244  -19.5793
BOND        32
            1     2   3 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     6   8 2
            6     7   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14   12  16 1
            15   16  17 1
            16   17  18 1
            17   13  18 1
            18    5  19 1
            19    2  20 1
            20   19  20 2
            21   19  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   20  24 1
            26    4   3 2
            27    3  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31    4  28 1
            32   27  29 1
BRACKET     1    31.5700  -20.3000   31.5700  -18.6200
            1    34.1600  -18.6200   34.1600  -20.3000
            1  2
  ORIGINAL  1    1
  REPEAT    1   30
///
ENTRY       D03023                      Drug
NAME        Azaconazole (USAN/INN)
FORMULA     C12H11Cl2N3O2
EXACT_MASS  299.0228
MOL_WEIGHT  300.1406
CLASS       Antifungal
             DG01523  Triazole antifungal
REMARK      Same as: C18701
EFFICACY    Antifungal
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 60207-31-0
            PubChem: 17397178
            ChEBI: 81898
            LigandBox: D03023
            NIKKAJI: J17.947G
ATOM        19
            1   C1b C    11.3733  -10.5355
            2   N4y N     9.9229  -10.5412
            3   N5x N     8.7940   -9.7225
            4   C8x C     9.4900  -11.8572
            5   C8x C     7.6711  -10.5412
            6   N5x N     8.1038  -11.8572
            7   C8y C    11.2095   -8.9388
            8   C8y C    11.2095   -7.5525
            9   C8x C    10.0104   -9.6289
            10  C8x C    10.0104   -6.8624
            11  X   Cl   12.4084   -6.8624
            12  C8x C     8.8115   -8.9388
            13  C8y C     8.8115   -7.5525
            14  X   Cl    7.6127   -6.8624
            15  C1z C    12.4084   -9.6289
            16  O2x O    12.8355  -10.9448
            17  O2x O    13.5315   -8.8100
            18  C1x C    14.2217  -10.9448
            19  C1x C    14.6602   -9.6289
BOND        21
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   12  13 2
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  19 1
            20    7  15 1
            21    1  15 1
///
ENTRY       D03024                      Drug
NAME        Azacosterol hydrochloride (USAN)
FORMULA     C25H44N2O. 2HCl
EXACT_MASS  460.2987
MOL_WEIGHT  461.5515
EFFICACY    Chemosterilant (avian)
DBLINKS     CAS: 1249-84-9
            PubChem: 17397179
            LigandBox: D03024
            NIKKAJI: J1.604.130K
ATOM        30
            1   C1y C    26.9270  -18.1911
            2   C1y C    25.7493  -18.8707
            3   C1z C    26.9270  -16.8317
            4   C1x C    29.2823  -18.1911
            5   C1y C    24.5774  -18.1911
            6   C1x C    25.7433  -20.2301
            7   C1y C    28.1165  -16.1521
            8   C1x C    25.7493  -16.1521
            9   C1a C    26.9211  -15.4724
            10  C1x C    29.2823  -16.8317
            11  C1z C    23.3880  -18.8707
            12  C1x C    24.5774  -16.8317
            13  C2x C    24.5774  -20.9098
            14  N1c N    28.1165  -14.7927
            15  C2y C    23.3880  -20.2301
            16  C1x C    22.2162  -18.1911
            17  C1a C    23.3762  -17.5114
            18  C1b C    29.3175  -14.1013
            19  C1a C    26.9093  -14.0956
            20  C1x C    22.2162  -20.9098
            21  C1x C    21.0385  -18.8707
            22  C1b C    30.5187  -14.7984
            23  C1y C    21.0385  -20.2301
            24  C1b C    31.7199  -14.1013
            25  O1a O    19.8490  -20.9098
            26  N1c N    32.9269  -14.7984
            27  C1a C    34.1281  -14.1071
            28  C1a C    32.9210  -16.3979
            29  X   Cl   33.6831  -19.6359
            30  X   Cl   33.6831  -19.6359
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
BRACKET     1    31.9200  -20.3000   31.9200  -18.5500
            1    34.5800  -18.5500   34.5800  -20.3000
            1  2
  ORIGINAL  1   32
  REPEAT    1   33
///
ENTRY       D03025                      Drug
NAME        Azalanstat dihydrochloride (USAN)
FORMULA     C22H24ClN3O2S. 2HCl
EXACT_MASS  501.0811
MOL_WEIGHT  502.8847
EFFICACY    Antiobesity
COMMENT     Hypolipidemic
TARGET      CYP51A1 [HSA:1595] [KO:K05917]
DBLINKS     CAS: 143484-82-6
            PubChem: 17397180
            LigandBox: D03025
ATOM        31
            1   C1b C    22.7933  -20.8316
            2   C8y C    21.5779  -21.5362
            3   C1b C    24.0087  -21.5362
            4   C8x C    21.5779  -22.9394
            5   C8x C    20.3625  -20.8316
            6   C1z C    25.2240  -20.8374
            7   C8x C    20.3625  -23.6439
            8   C8x C    19.1471  -21.5362
            9   C1b C    26.4394  -21.5362
            10  C8y C    19.1471  -22.9394
            11  X   Cl   17.9260  -23.6439
            12  N4y N    27.6586  -20.8392
            13  O2x O    26.3484  -20.0000
            14  C1y C    25.8966  -18.6701
            15  C1x C    24.4923  -18.6890
            16  O2x O    24.0763  -20.0305
            17  C1b C    26.7036  -17.5275
            18  S2a S    28.1036  -17.5275
            19  C8y C    28.8071  -16.3098
            20  C8x C    30.2400  -16.3102
            21  C8x C    30.9404  -15.0980
            22  C8y C    30.2407  -13.8853
            23  C8x C    28.8079  -13.8849
            24  C8x C    28.1075  -15.0971
            25  N1a N    30.9520  -12.6546
            26  C8x C    28.9901  -21.2756
            27  C8x C    29.8158  -20.1450
            28  N5x N    28.9958  -19.0104
            29  C8x C    27.6632  -19.4397
            30  X   Cl   33.3020  -19.9888
            31  X   Cl   33.3020  -19.9888
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   7 2
            6     5   8 1
            7     7  10 1
            8    10  11 1
            9     8  10 2
            10    6   3 1 #Down
            11    6   9 1 #Up
            12    9  12 1
            13    6  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    6  16 1
            18   14  17 1 #Up
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   12  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   12  29 1
BRACKET     1    31.5700  -20.7900   31.5700  -19.1100
            1    34.1600  -19.1100   34.1600  -20.7900
            1  2
  ORIGINAL  1   30
  REPEAT    1   31
///
ENTRY       D03026                      Drug
NAME        Azaloxan fumarate (USAN)
FORMULA     C18H25N3O3. C4H4O4
EXACT_MASS  447.2006
MOL_WEIGHT  447.4816
EFFICACY    Antidepressant
DBLINKS     CAS: 86116-60-1
            PubChem: 17397181
            LigandBox: D03026
ATOM        32
            1   C1y C     7.6418   -9.2247
            2   O2x O     6.4302   -8.5140
            3   C1x C     7.6361  -10.6228
            4   C8y C     5.2127   -9.2131
            5   O2x O     6.4186  -11.3161
            6   C8y C     5.2070  -10.6170
            7   C8x C     4.0069   -8.5083
            8   C8x C     4.0069  -11.3102
            9   C8x C     2.7894   -9.2131
            10  C8x C     2.7894  -10.6170
            11  N1y N    11.2826   -8.5316
            12  C1b C    10.0710   -9.2364
            13  C1b C     8.8593   -8.5257
            14  C1x C    12.4914   -9.2243
            15  C1x C    13.7016   -8.5204
            16  C1y C    13.6971   -7.1204
            17  C1x C    12.4883   -6.4277
            18  C1x C    11.2781   -7.1316
            19  N1y N    14.9155   -6.4115
            20  C1x C    16.2021   -6.9790
            21  C1x C    17.1394   -5.9307
            22  N1x N    16.4321   -4.7154
            23  C5x C    15.0577   -5.0125
            24  O5x O    14.0235   -4.0880
            25  C2b C    21.8963  -10.2453
            26  C2b C    23.0831   -9.5472
            27  C6a C    20.7095   -9.6170
            28  C6a C    24.3396  -10.2453
            29  O6a O    19.4530  -10.3151
            30  O6a O    20.7095   -8.1510
            31  O6a O    25.5264   -9.5472
            32  O6a O    24.3396  -11.6415
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    5   6 1
            11    9  10 2
            12   12  13 1
            13   11  12 1
            14    1  13 1 #Up
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
            27   23  24 2
            28   25  26 2
            29   25  27 1
            30   26  28 1
            31   27  29 1
            32   27  30 2
            33   28  31 1
            34   28  32 2
///
ENTRY       D03027                      Drug
NAME        Azanator maleate (USAN)
FORMULA     C18H18N2O. C4H4O4
EXACT_MASS  394.1529
MOL_WEIGHT  394.4205
EFFICACY    Bronchodilator
DBLINKS     CAS: 39624-65-2
            PubChem: 17397182
            LigandBox: D03027
            NIKKAJI: J244.505K
ATOM        29
            1   C8x C     8.2600  -17.3600
            2   C8x C     8.2600  -18.7600
            3   C8x C     9.4724  -19.4600
            4   C8y C    10.6849  -18.7600
            5   C8y C    10.6849  -17.3600
            6   C8x C     9.4724  -16.6600
            7   O2x O    11.8973  -19.4600
            8   C8y C    13.1097  -18.7600
            9   C8y C    13.1097  -17.3600
            10  C8y C    11.8973  -16.6600
            11  N5x N    14.3222  -19.4600
            12  C8x C    15.5346  -18.7600
            13  C8x C    15.5346  -17.3600
            14  C8x C    14.3222  -16.6600
            15  C2y C    11.8973  -15.2600
            16  C1x C    13.1118  -14.5588
            17  C1x C    13.1118  -13.1588
            18  N1y N    11.8993  -12.4588
            19  C1x C    10.6849  -13.1600
            20  C1x C    10.6849  -14.5600
            21  C1a C    11.8993  -11.0600
            22  C2b C    22.1440  -16.3278
            23  C2b C    20.4758  -16.3278
            24  C6a C    22.7695  -17.5094
            25  C6a C    19.8503  -17.5094
            26  O6a O    22.1440  -18.6214
            27  O6a O    24.1594  -17.5094
            28  O6a O    18.4603  -17.5094
            29  O6a O    20.4758  -18.6214
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     9  10 1
            10    5  10 1
            11    9   8 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
            25   22  23 2
            26   22  24 1
            27   23  25 1
            28   24  26 1
            29   24  27 2
            30   25  28 1
            31   25  29 2
///
ENTRY       D03028                      Drug
NAME        Azanidazole (USAN/INN)
FORMULA     C10H10N6O2
EXACT_MASS  246.0865
MOL_WEIGHT  246.2254
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      ATC code: G01AF13 P01AB04
EFFICACY    Antiprotozoal
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 62973-76-6
            PubChem: 17397183
            LigandBox: D03028
            NIKKAJI: J18.559K
ATOM        18
            1   C8x C    22.1900  -21.0700
            2   C8y C    23.5900  -21.0700
            3   N4y N    24.0226  -19.7385
            4   C8y C    22.8900  -18.9156
            5   N5x N    21.7574  -19.7385
            6   C2b C    22.8900  -17.5000
            7   C2b C    24.1024  -16.8000
            8   C8y C    24.1024  -15.4000
            9   N5x N    25.2979  -14.7096
            10  C8y C    25.2978  -13.3096
            11  N5x N    24.0853  -12.6097
            12  C8x C    22.8898  -13.3001
            13  C8x C    22.8899  -14.7001
            14  N1a N    26.4932  -12.6189
            15  C1a C    25.3422  -19.3097
            16  N2b N    24.4129  -22.2026 #+
            17  O3a O    25.4029  -23.1926
            18  O3a O    23.4230  -23.1926 #-
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16    3  15 1
            17    2  16 1
            18   16  17 2
            19   16  18 1
///
ENTRY       D03029                      Drug
NAME        Azaribine (USAN/INN);
            Triazure (TN)
FORMULA     C14H17N3O9
EXACT_MASS  371.0965
MOL_WEIGHT  371.2995
EFFICACY    Antipsoriatic
DBLINKS     CAS: 2169-64-4
            PubChem: 17397184
            ChEBI: 88272
            LigandBox: D03029
            NIKKAJI: J7.347D
ATOM        26
            1   N5x N    27.3739  -17.0807
            2   N4y N    27.3739  -18.4933
            3   C8y C    28.5745  -19.1995
            4   N4x N    29.8458  -18.4933
            5   C8y C    29.8458  -17.0807
            6   C8x C    28.5745  -16.3745
            7   C1y C    26.1732  -19.1995
            8   O5x O    31.0465  -16.3745
            9   O5x O    28.5745  -20.6121
            10  O2x O    25.0432  -18.4226
            11  C1y C    23.9131  -19.2702
            12  C1y C    24.3369  -20.5415
            13  C1y C    25.7494  -20.5415
            14  C1b C    22.7125  -18.5639
            15  O7a O    21.5118  -19.2702
            16  C7a C    20.3111  -18.5639
            17  C1a C    19.1105  -19.2702
            18  O6a O    20.3111  -17.1514
            19  O7a O    23.5110  -21.6873
            20  O7a O    26.5845  -21.6808
            21  C7a C    26.5845  -23.0933
            22  O6a O    25.4451  -23.7918
            23  C1a C    27.8131  -23.8027
            24  C7a C    23.5110  -23.0999
            25  C1a C    22.2786  -23.8116
            26  O6a O    24.6407  -23.7927
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     7   2 1 #Up
            8     5   8 2
            9     3   9 2
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15   11  14 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   12  19 1 #Down
            21   13  20 1 #Down
            22   20  21 1
            23   21  22 2
            24   21  23 1
            25   19  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D03030                      Drug
NAME        Azarole (USAN)
FORMULA     C14H12N4
EXACT_MASS  236.1062
MOL_WEIGHT  236.2719
EFFICACY    Immunomodulator
DBLINKS     CAS: 55872-82-7
            PubChem: 17397185
            LigandBox: D03030
            NIKKAJI: J11.054J
ATOM        18
            1   C2x C    26.1879  -17.5191
            2   C2y C    26.1879  -18.9149
            3   C2x C    27.3967  -19.6129
            4   C2x C    28.6056  -18.9149
            5   C2y C    28.6056  -17.5191
            6   C2x C    27.3967  -16.8212
            7   N2b N    29.8330  -16.8102
            8   N2b N    24.9791  -19.6129
            9   N4y N    23.7694  -18.9144
            10  C8x C    23.7694  -17.5144
            11  N4y N    31.0314  -17.5018
            12  C8x C    31.0314  -18.9018
            13  C8x C    22.4379  -17.0818
            14  C8x C    21.6150  -18.2144
            15  C8x C    22.4379  -19.3470
            16  C8x C    32.3629  -19.3345
            17  C8x C    33.1858  -18.2018
            18  C8x C    32.3629  -17.0692
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     2   8 2
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12   11  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   12  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
///
ENTRY       D03031                      Drug
NAME        1-(4-Methylphenyl)ethyl nicotinate (JAN);
            1-(4-Methylphenyl)ethylnicotinate
FORMULA     C15H15NO2
EXACT_MASS  241.1103
MOL_WEIGHT  241.2851
EFFICACY    Choleretic, Diagnostic aid
DBLINKS     CAS: 56614-95-0
            PubChem: 17397186
            LigandBox: D03031
            NIKKAJI: J541.200E
ATOM        18
            1   C8y C    20.6500  -17.0100
            2   C8x C    20.6500  -15.6100
            3   C8x C    19.4376  -14.9100
            4   C8x C    18.2251  -15.6100
            5   N5x N    18.2251  -17.0100
            6   C8x C    19.4376  -17.7100
            7   C7a C    21.8624  -17.7100
            8   O7a O    23.0579  -17.0196
            9   O6a O    21.8625  -19.1098
            10  C1c C    24.2453  -17.7051
            11  C8y C    25.4365  -17.0171
            12  C8x C    26.6260  -17.7038
            13  C8x C    27.8384  -17.0038
            14  C8y C    27.8384  -15.6038
            15  C8x C    26.6489  -14.9171
            16  C8x C    25.4365  -15.6171
            17  C1a C    29.0641  -14.8958
            18  C1a C    24.2455  -19.1098
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   10  18 1
///
ENTRY       D03032                      Drug
NAME        Azaserine (USAN/INN)
FORMULA     C5H7N3O4
EXACT_MASS  173.0437
MOL_WEIGHT  173.1268
REMARK      Same as: C19194
EFFICACY    Antifungal
DBLINKS     CAS: 115-02-6
            PubChem: 17397187
            ChEBI: 74846
            PDB-CCD: AZS
            NIKKAJI: J2.894K
ATOM        12
            1   C1c C    26.1877  -16.6643
            2   C6a C    25.1214  -15.9313
            3   C1b C    27.3873  -15.9979
            4   N1a N    26.1843  -17.9972
            5   O6a O    23.9218  -16.5977
            6   O6a O    25.1247  -14.5984
            7   O7a O    28.5202  -16.6643
            8   C7a C    29.6799  -16.0073
            9   C2b C    30.8047  -16.6691
            10  N0  N    31.9523  -16.0188 #+
            11  O6a O    29.6799  -14.6745
            12  N2a N    33.7064  -14.8859 #-
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    8  11 2
            11   10  12 2
///
ENTRY       D03033                      Drug
NAME        Azathioprine sodium (USP);
            Imuran (TN)
FORMULA     C9H7N7O2S. Na
EXACT_MASS  300.028
MOL_WEIGHT  300.2523
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      ATC code: L04AX01
            Chemical structure group: DG00743
            Product (DG00743): D00238<JP/US> D03033<US>
EFFICACY    Immunosuppressant
INTERACTION  
DBLINKS     CAS: 55774-33-9
            PubChem: 17397188
            LigandBox: D03033
ATOM        20
            1   Z   Na   22.1200  -19.1100
            2   C8y C    18.8426  -17.5830
            3   C8y C    17.6519  -18.2834
            4   S2a S    18.8426  -16.1822
            5   N5x N    20.0333  -18.2834
            6   C8y C    17.6519  -19.6842
            7   N4x N    16.3211  -17.7931
            8   C8y C    17.6519  -15.4818
            9   C8x C    20.0333  -19.6842
            10  N5x N    16.3211  -20.1044
            11  N5x N    18.8426  -20.3846
            12  C8x C    15.4807  -18.9838
            13  C8y C    17.6519  -14.0810
            14  O3a O    20.1033  -14.0810 #-
            15  N2b N    18.8426  -13.3806 #+
            16  N5x N    16.3211  -13.6608
            17  C8x C    15.4807  -14.7814
            18  N4y N    16.3211  -15.9021
            19  O3a O    18.8426  -11.9798
            20  C1a C    15.1080  -16.6025
BOND        21
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     6  11 1
            10    7  12 1
            11    9  11 2
            12   10  12 2
            13    8  13 2
            14   14  15 1
            15   13  15 1
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19    8  18 1
            20   15  19 2
            21   18  20 1
///
ENTRY       D03034                      Drug
NAME        Azelaic acid (USAN/INN);
            Azelex (TN);
            Finacea (TN)
FORMULA     C9H16O4
EXACT_MASS  188.1049
MOL_WEIGHT  188.2209
REMARK      Same as: C08261
            ATC code: D10AX03
            Product: D03034<US>
EFFICACY    Anti-acne, Thioredoxin reductase inhibitor
TARGET      thioredoxin reductase [KO:K00384]
DBLINKS     CAS: 123-99-9
            PubChem: 17397189
            ChEBI: 48131
            PDB-CCD: AZ1
            LigandBox: D03034
            NIKKAJI: J10.058G
ATOM        13
            1   C6a C    19.1701  -17.0395
            2   C1b C    20.3743  -17.7433
            3   O6a O    17.9543  -17.7433
            4   O6a O    19.1701  -15.6434
            5   C1b C    21.5843  -17.0395
            6   C1b C    22.8001  -17.7433
            7   C1b C    24.0100  -17.0395
            8   C1b C    25.2199  -17.7433
            9   C1b C    26.4357  -17.0395
            10  C1b C    27.6457  -17.7433
            11  C6a C    28.8499  -17.0395
            12  O6a O    30.0657  -17.7433
            13  O6a O    28.8499  -15.6434
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       D03035                      Drug
NAME        Azepindole (USAN/INN)
FORMULA     C12H14N2
EXACT_MASS  186.1157
MOL_WEIGHT  186.253
EFFICACY    Antidepressant
DBLINKS     CAS: 26304-61-0
            PubChem: 17397190
            LigandBox: D03035
            NIKKAJI: J19.709B
ATOM        14
            1   C1x C    13.7900  -19.1800
            2   C8y C    12.9500  -18.0600
            3   N4y N    13.3000  -16.7300
            4   C1x C    14.5600  -16.1000
            5   N1x N    15.1900  -19.1800
            6   C1x C    15.7500  -16.7300
            7   C1x C    16.0300  -18.1300
            8   C8y C    12.1432  -15.9861
            9   C8y C    11.0783  -16.8564
            10  C8x C    11.5769  -18.0681
            11  C8x C    11.9181  -14.6044
            12  C8x C    10.6088  -14.1085
            13  C8x C     9.5439  -14.9788
            14  C8x C     9.7691  -16.3605
BOND        16
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
///
ENTRY       D03036                      Drug
NAME        Azetepa (USAN/INN)
FORMULA     C8H14N5OPS
EXACT_MASS  259.0657
MOL_WEIGHT  259.2684
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
               DG01722  Thiotepa type ethylene imine
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     thiotepa derivative
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 125-45-1
            PubChem: 17397191
            ChEBI: 177509
            LigandBox: D03036
            NIKKAJI: J5.373B
ATOM        16
            1   P1a P    24.7722  -18.0161
            2   N1y N    23.3761  -18.0161
            3   N1c N    26.1684  -18.0161
            4   N1y N    24.7722  -16.6200
            5   O3b O    24.7722  -19.4123
            6   C1x C    22.1894  -18.7142
            7   C1x C    22.1894  -17.3180
            8   C1x C    24.0742  -15.3634
            9   C1x C    25.4703  -15.3634
            10  C8y C    26.9363  -19.2028
            11  C1b C    26.9363  -16.8294
            12  C1a C    28.3324  -16.8294
            13  S2x S    26.5174  -20.5384
            14  C8x C    27.6590  -21.3488
            15  N5x N    28.7825  -20.5135
            16  N5x N    28.3353  -19.1868
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 1
            9     6   7 1
            10    8   9 1
            11    3  10 1
            12    3  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 2
///
ENTRY       D03037                      Drug
NAME        Azimilide dihydrochloride (USAN)
FORMULA     C23H28ClN5O3. 2HCl
EXACT_MASS  529.1414
MOL_WEIGHT  530.875
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
INTERACTION  
DBLINKS     CAS: 149888-94-8
            PubChem: 17397192
            LigandBox: D03037
            NIKKAJI: J567.110H
ATOM        34
            1   X   Cl   38.8859  -20.8431
            2   N1y N    28.7919  -18.9141
            3   C5x C    30.1937  -18.9141
            4   N1y N    30.6268  -17.5810
            5   C5x C    29.4928  -16.7570
            6   C1x C    28.3588  -17.5810
            7   O5x O    29.4928  -15.3397
            8   O5x O    31.0176  -20.0481
            9   N2b N    27.9680  -20.0481
            10  C2b C    26.5663  -20.0481
            11  C8y C    25.8666  -21.2598
            12  C1b C    33.0547  -17.5810
            13  C1b C    31.8408  -16.8801
            14  C1b C    35.4827  -17.5810
            15  C1b C    34.2687  -16.8801
            16  N1y N    36.6714  -16.8943
            17  C1x C    37.8577  -17.5790
            18  C1x C    39.0715  -16.8779
            19  N1y N    39.0713  -15.4761
            20  C1x C    37.8851  -14.7915
            21  C1x C    36.6711  -15.4926
            22  C1a C    40.3010  -14.7657
            23  O2x O    24.4468  -21.2558
            24  C8y C    24.0037  -22.6008
            25  C8x C    25.1459  -23.4378
            26  C8x C    26.2949  -22.6102
            27  C8y C    22.6020  -22.6008
            28  C8x C    21.9189  -21.4174
            29  C8x C    20.5172  -21.4172
            30  C8y C    19.8162  -22.6311
            31  C8x C    20.4992  -23.8145
            32  C8x C    21.9010  -23.8146
            33  X   Cl   18.4191  -22.6310
            34  X   Cl   38.8859  -20.8431
BOND        35
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     5   7 2
            7     3   8 2
            8     2   9 1
            9     9  10 2
            10   10  11 1
            11   12  13 1
            12    4  13 1
            13   14  15 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  22 1
            23   11  23 1
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   11  26 2
            28   24  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   30  33 1
BRACKET     1    37.1700  -21.7700   37.1700  -19.8800
            1    39.6900  -19.8800   39.6900  -21.7700
            1  2
  ORIGINAL  1    1
  REPEAT    1   34
///
ENTRY       D03038                      Drug
NAME        Azipramine hydrochloride (USAN)
FORMULA     C26H26N2. HCl
EXACT_MASS  402.1863
MOL_WEIGHT  402.959
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 57529-83-6
            PubChem: 17397193
            LigandBox: D03038
            NIKKAJI: J243.891G
ATOM        29
            1   X   Cl   23.9716  -19.3506
            2   C8y C    15.2576  -17.4241
            3   N4y N    16.5173  -16.7942
            4   C8y C    17.8469  -17.3541
            5   C8y C    18.1269  -18.7537
            6   C8y C    14.9777  -18.8237
            7   C1x C    17.2871  -19.8734
            8   C1x C    15.8875  -19.8734
            9   C8x C    19.5265  -19.1036
            10  C8x C    20.5062  -18.1239
            11  C8x C    20.1563  -16.7942
            12  C8x C    18.8267  -16.3743
            13  C8y C    14.2779  -16.5143
            14  C8x C    12.9483  -16.9342
            15  C8x C    12.6683  -18.3338
            16  C8x C    13.6481  -19.2436
            17  C8y C    16.1674  -15.3246
            18  C8x C    14.8378  -15.1847
            19  C1b C    17.3571  -14.6248
            20  C1b C    18.5467  -15.3246
            21  N1c N    19.7364  -14.6248
            22  C1b C    20.9261  -15.3246
            23  C1a C    19.7364  -13.2252
            24  C8y C    22.1158  -14.6248
            25  C8x C    23.3054  -15.3246
            26  C8x C    24.5651  -14.6248
            27  C8x C    24.5651  -13.2252
            28  C8x C    23.3754  -12.5254
            29  C8x C    22.1158  -13.2252
BOND        32
            1     4   5 2
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     5   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    4  12 1
            13    2  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    6  16 1
            18    3  17 1
            19   17  18 2
            20   13  18 1
            21   19  20 1
            22   19  17 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
///
ENTRY       D03039                      Drug
NAME        Azlocillin sodium;
            Azlin (TN)
FORMULA     C20H22N5O6S. Na
EXACT_MASS  483.1188
MOL_WEIGHT  483.4733
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA09
            Chemical structure group: DG00524
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 37091-65-9
            PubChem: 17397194
            LigandBox: D03039
            NIKKAJI: J260.737I
ATOM        33
            1   C1y C    20.3018  -16.4860
            2   C5x C    20.3018  -17.8824
            3   N1y N    21.6982  -17.8824
            4   C1y C    21.6982  -16.4860
            5   C1y C    23.0249  -18.3013
            6   C1z C    23.8626  -17.1843
            7   S2x S    23.0249  -16.0672
            8   C1a C    24.8401  -18.1617
            9   C1a C    24.8401  -16.2067
            10  C6a C    23.5136  -19.6977
            11  O6a O    24.9098  -19.6977 #-
            12  O6a O    22.6758  -20.8148
            13  N1b N    19.1149  -15.7879
            14  C5a C    17.9280  -16.4860
            15  O5x O    19.1149  -18.5806
            16  O5a O    17.9280  -17.8824
            17  C1c C    16.6713  -15.7879
            18  C8y C    16.6713  -14.3914
            19  C8x C    17.9280  -13.6933
            20  C8x C    17.9280  -12.2969
            21  C8x C    16.6713  -11.5986
            22  C8x C    15.4844  -12.2969
            23  C8x C    15.4844  -13.6933
            24  N1b N    15.4844  -16.4860
            25  C5a C    14.2975  -15.7879
            26  N1y N    13.0408  -16.4860
            27  O5a O    14.2975  -14.3914
            28  C5x C    11.9021  -15.6677
            29  N1x N    10.7656  -16.5007
            30  C1x C    11.2066  -17.8390
            31  C1x C    12.6156  -17.8331
            32  O5x O    11.8956  -14.2752
            33  Z   Na   26.4602  -19.6701 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Down
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
///
ENTRY       D03040                      Drug
NAME        Azolimine (USAN/INN)
FORMULA     C10H11N3O
EXACT_MASS  189.0902
MOL_WEIGHT  189.2138
EFFICACY    Diuretic
DBLINKS     CAS: 40828-45-3
            PubChem: 17397195
            LigandBox: D03040
            NIKKAJI: J16.730D
ATOM        14
            1   C8x C     7.2800  -19.6700
            2   C8x C     7.2800  -21.0700
            3   C8x C     8.4700  -21.7700
            4   C8x C     9.7300  -21.0700
            5   C8y C     9.7300  -19.6700
            6   C8x C     8.4700  -18.9700
            7   N1y N    10.9200  -18.9700
            8   C2y C    12.2500  -19.5300
            9   N1y N    13.1600  -18.4800
            10  C5x C    12.4600  -17.2900
            11  C1x C    11.0600  -17.5700
            12  N2a N    12.5300  -20.8600
            13  O5x O    13.0200  -15.9600
            14  C1a C    14.5542  -18.6075
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 2
            13   10  13 2
            14   11   7 1
            15    9  14 1
///
ENTRY       D03041                      Drug
NAME        Azumolene sodium (USAN)
FORMULA     C13H8BrN4O3. 2H2O. Na
EXACT_MASS  405.9889
MOL_WEIGHT  407.1519
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 91524-18-4
            PubChem: 17397196
            LigandBox: D03041
ATOM        24
            1   O0  O    30.5559  -25.1131
            2   Z   Na   26.5300  -21.1400 #+
            3   C8y C    17.2200  -24.6400
            4   C8y C    16.0300  -23.9400
            5   O2x O    18.4100  -23.8000
            6   C8x C    17.6400  -25.9700
            7   C8x C    14.7700  -24.6400
            8   C8x C    16.0300  -22.5400
            9   C8y C    19.5300  -24.6400
            10  N5x N    19.1100  -25.9700
            11  C8x C    13.5800  -23.9400
            12  C8x C    14.7700  -21.8400
            13  C2b C    20.7200  -23.9400
            14  C8y C    13.5800  -22.5400
            15  N2b N    21.9800  -24.6400
            16  N1y N    23.3100  -23.9400
            17  C1x C    24.4300  -24.5000
            18  C5x C    23.3100  -22.5400
            19  C5x C    25.4100  -23.4500
            20  N1x N    24.7800  -22.2600 #-
            21  O5x O    22.2600  -21.8400
            22  O5x O    26.7400  -23.4500
            23  X   Br   12.3647  -21.8449
            24  O0  O    30.5559  -25.1131
BOND        23
            1     3   4 1
            2     3   5 1
            3     3   6 2
            4     4   7 2
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     7  11 1
            9     8  12 2
            10    9  13 1
            11   11  14 2
            12   13  15 2
            13   15  16 1
            14   16  17 1
            15   16  18 1
            16   17  19 1
            17   18  20 1
            18   18  21 2
            19   19  22 2
            20    9  10 2
            21   12  14 1
            22   19  20 1
            23   14  23 1
BRACKET     1    28.6300  -26.1100   28.6300  -24.2200
            1    31.1500  -24.2200   31.1500  -26.1100
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
///
ENTRY       D03042                      Drug
NAME        Azotomycin (USAN/INN)
FORMULA     C17H23N7O8
EXACT_MASS  453.1608
MOL_WEIGHT  453.4066
EFFICACY    Antineoplastic
DBLINKS     CAS: 7644-67-9
            PubChem: 17397197
            LigandBox: D03042
            NIKKAJI: J9.815I
ATOM        32
            1   C2c C    15.4000  -19.8800
            2   C1b C    16.5900  -19.1800
            3   C1b C    17.7800  -19.8800
            4   C1c C    19.0400  -19.1800
            5   C5a C    20.2300  -19.8800
            6   N1b N    21.4200  -19.1800
            7   C1c C    22.6800  -19.8800
            8   C1b C    23.8700  -19.1800
            9   C1b C    25.0600  -19.8800
            10  C2c C    26.3200  -19.1800
            11  C2b C    27.5100  -19.8800
            12  O1a O    15.4000  -21.2800 #-
            13  O5a O    20.2300  -21.2800
            14  C6a C    22.6800  -21.2800
            15  O1a O    26.3200  -17.7800 #-
            16  O6a O    23.8700  -21.9800
            17  O6a O    21.4900  -21.9800
            18  N1b N    19.0400  -17.7800
            19  C5a C    17.8500  -17.0800
            20  C1b C    17.8500  -15.6800
            21  O5a O    16.6600  -17.7800
            22  C1b C    16.6600  -14.9800
            23  C1c C    16.6600  -13.5800
            24  C6a C    15.4700  -12.9500
            25  N1a N    17.8500  -12.8800
            26  O6a O    14.2100  -13.6500
            27  O6a O    15.4700  -11.4800
            28  C2b C    14.2100  -19.1800
            29  N3a N    13.0200  -19.8800 #+
            30  N3a N    12.0400  -20.8600
            31  N3a N    28.7000  -19.1800 #+
            32  N3a N    29.9600  -18.4800
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    1  12 1
            12    5  13 2
            13    7  14 1 #Up
            14   10  15 1
            15   14  16 1
            16   14  17 2
            17    4  18 1 #Down
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   24  27 1
            27    1  28 2
            28   28  29 1
            29   29  30 3
            30   11  31 1
            31   31  32 3
///
ENTRY       D03043                      Drug
NAME        Air, medical (USP);
            Air (TN)
REMARK      ATC code: V03AN05
            Product: D03043<US>
EFFICACY    Medical gases
DBLINKS     PubChem: 17397198
///
ENTRY       D03044                      Drug
NAME        Antirabies serum
REMARK      ATC code: J06AA06
EFFICACY    Immunizing agent (passive)
DBLINKS     PubChem: 17397199
///
ENTRY       D03045                      Drug
NAME        Attapulgite, activated (USP);
            Parepectolin (TN)
REMARK      ATC code: A07BC04
            Chemical structure group: DG00089
EFFICACY    Pharmaceutic aid (suspending)
DBLINKS     PubChem: 17397200
///
ENTRY       D03046                      Drug
NAME        Cytarabine ocfosfate hydrate (JAN);
            Cytarabine ocfosphate hydrate;
            Fosteabine sodium monohydrate;
            Starasid (TN)
FORMULA     C27H49N3O8P. Na. H2O
EXACT_MASS  615.3261
MOL_WEIGHT  615.6721
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Therapeutic category: 4224
            ATC code: L01BC01
            Chemical structure group: DG00686
            Product (DG00686): D00168<JP/US> D03046<JP>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Active form of prodrug: Cytarabine [DR:D00168]
TARGET      DNA polymerase
INTERACTION  
DBLINKS     PubChem: 17397201
            LigandBox: D03046
ATOM        41
            1   C1y C    35.8364  -16.8675
            2   N4y N    37.1806  -16.3426
            3   O2x O    34.7127  -16.0505
            4   C1y C    35.4078  -18.1826
            5   C1y C    33.5886  -16.8675
            6   C1y C    34.0174  -18.1826
            7   O1a O    36.2188  -19.3066
            8   C8x C    37.1747  -14.9563
            9   C8y C    38.3840  -17.0306
            10  N5x N    39.5817  -16.3325
            11  C8y C    39.5759  -14.9463
            12  C8x C    38.3723  -14.2582
            13  O5x O    38.3894  -18.3954
            14  N1a N    40.7996  -14.2332
            15  C1b C    32.3873  -16.1739
            16  O2b O    31.1859  -16.8675
            17  O1a O    33.2246  -19.2756
            18  P1b P    29.9900  -16.1769
            19  O2b O    28.7773  -16.8773
            20  C1b C    27.2158  -16.1767
            21  O1c O    30.9709  -15.1959 #-
            22  O1c O    29.0092  -15.1959
            23  C1b C    26.0032  -16.8779
            24  C1b C    24.7877  -16.1775
            25  C1b C    23.5763  -16.8790
            26  C1b C    22.3796  -16.1704
            27  C1b C    21.1670  -16.8705
            28  C1b C    19.9544  -16.1704
            29  C1b C    18.7419  -16.8705
            30  C1b C    17.5293  -16.1704
            31  C1b C    16.3167  -16.8705
            32  C1b C    15.1042  -16.1704
            33  C1b C    13.8916  -16.8705
            34  C1b C    12.6790  -16.1704
            35  C1b C    11.4664  -16.8705
            36  C1b C    10.2538  -16.1704
            37  C1b C     9.0413  -16.8705
            38  C1b C     7.8287  -16.1704
            39  C1a C     6.6161  -16.8705
            40  Z   Na   32.5245  -14.7624 #+
            41  O0  O    41.6843  -17.6750
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     5   6 1
            8     2   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14    9  13 2
            15   11  14 1
            16    5  15 1 #Up
            17   15  16 1
            18    6  17 1 #Down
            19   16  18 1
            20   18  19 1
            21   18  21 1
            22   18  22 2
            23   24  25 1
            24   19  20 1
            25   20  23 1
            26   23  24 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
///
ENTRY       D03047                      Drug
NAME        Bacitracin methylenedisalicylate (USP)
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      ATC code: D06AX05 J01XX10 R02AB04
            Chemical structure group: DG00400
            Product (DG00400): D00128<US>
EFFICACY    Antibacterial, Food additive (veterinary), Cell membrane function inhibitor
COMMENT     Polypeptide
TARGET      undecaprenyl-diphosphate phosphatase [KO:K06153 K19302]
INTERACTION  
DBLINKS     CAS: 55852-84-1
            PubChem: 17397202
///
ENTRY       D03048                      Drug
NAME        Bacitracin zinc (USP);
            Ziba-RX (TN)
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      ATC code: D06AX05 J01XX10 R02AB04
            Chemical structure group: DG00400
            Product (DG00400): D00128<US>
            Product (mixture): D02531<US> D11097<US> D12134<US>
EFFICACY    Antibacterial, Cell membrane function inhibitor
COMMENT     Polypeptide
TARGET      undecaprenyl-diphosphate phosphatase [KO:K06153 K19302]
INTERACTION  
DBLINKS     CAS: 1405-89-6
            PubChem: 17397203
            NIKKAJI: J203.684C
///
ENTRY       D03050                      Drug
NAME        Bambermycins (USAN);
            Flavomycin (TN)
EFFICACY    Antibacterial
DBLINKS     CAS: 11015-37-5
            PubChem: 17397205
            ChEBI: 28908
            NIKKAJI: J203.506E
///
ENTRY       D03051                      Drug
NAME        Bamifylline hydrochloride (USAN)
FORMULA     C20H27N5O3. HCl
EXACT_MASS  421.1881
MOL_WEIGHT  421.921
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA08
            Chemical structure group: DG01064
EFFICACY    Bronchodilator, Adenosine A1 receptor antagonist
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
INTERACTION  
DBLINKS     CAS: 20684-06-4
            PubChem: 17397206
            LigandBox: D03051
            NIKKAJI: J231.365K
ATOM        29
            1   C8y C    24.5474  -18.8272
            2   C8y C    24.5474  -20.2518
            3   C8y C    25.7502  -18.1208
            4   N4y N    23.2454  -18.3951
            5   N4y N    25.7502  -20.9349
            6   N5x N    23.2454  -20.6839
            7   N4y N    26.9705  -18.8564
            8   O5x O    25.7502  -16.7428
            9   C8y C    22.4280  -19.5512
            10  C8y C    26.9705  -20.1994
            11  C1a C    25.7502  -22.3655
            12  C1a C    28.2200  -18.1791
            13  O5x O    28.2200  -20.8999
            14  C1b C    21.0101  -19.5582
            15  C8y C    20.3236  -20.7609
            16  C8x C    18.9090  -20.7681
            17  C8x C    18.2147  -21.9850
            18  C8x C    18.9214  -23.1946
            19  C8x C    20.3361  -23.1874
            20  C8x C    21.0304  -21.9705
            21  C1b C    23.2454  -16.9951
            22  C1b C    22.0354  -16.2965
            23  N1c N    22.0356  -14.9101
            24  C1b C    23.2589  -14.2039
            25  C1b C    20.8340  -14.2162
            26  C1a C    24.4597  -14.8973
            27  C1b C    19.6438  -14.9034
            28  O1a O    18.4540  -14.2163
            29  X   Cl   32.9187  -21.0806
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1
///
ENTRY       D03052                      Drug
NAME        Bamnidazole (USAN/INN)
FORMULA     C7H10N4O4
EXACT_MASS  214.0702
MOL_WEIGHT  214.1787
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal (trichomonas)
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 31478-45-2
            PubChem: 17397207
            LigandBox: D03052
            NIKKAJI: J20.256H
ATOM        15
            1   C8x C    16.6600  -20.0900
            2   C8y C    18.0600  -20.0900
            3   N4y N    18.4926  -18.7585
            4   C8y C    17.3600  -17.9356
            5   N5x N    16.2274  -18.7585
            6   N2b N    18.8829  -21.2226 #+
            7   O3a O    17.6705  -21.9226 #-
            8   O3a O    19.8729  -22.2126
            9   C1a C    17.3600  -16.5200
            10  C1b C    19.6924  -18.0600
            11  C1b C    20.9049  -18.7600
            12  O7a O    22.1173  -18.0600
            13  C7a C    23.3297  -18.7600
            14  N1a N    24.5273  -18.0685
            15  O6a O    23.3298  -20.1599
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
///
ENTRY       D03053                      Drug
NAME        Bandage, adhesive (USP);
            Adhesive bandage
EFFICACY    Surgical aid
DBLINKS     PubChem: 17397208
///
ENTRY       D03054                      Drug
NAME        Bandage, gauze (USP);
            Bandage gauze
EFFICACY    Surgical aid
DBLINKS     PubChem: 17397209
///
ENTRY       D03055                      Drug
NAME        Barium hydroxide lime (USP)
FORMULA     2OH. Ba
EXACT_MASS  171.9107
MOL_WEIGHT  171.3417
EFFICACY    Carbon dioxide absorbent
DBLINKS     CAS: 17194-00-2
            PubChem: 17397210
            NIKKAJI: J43.680A
ATOM        3
            1   Z   Ba   17.4300  -14.4200 #2+
            2   O0  O    21.6300  -14.3500 #-
            3   O0  O    21.6300  -14.3500 #-
BOND        0
BRACKET     1    20.2300  -14.9800   20.2300  -13.6500
            1    22.5400  -13.6500   22.5400  -14.9800
            1  2
  ORIGINAL  1    2
  REPEAT    1    3
///
ENTRY       D03056                      Drug
NAME        Barmastine (USAN/INN)
FORMULA     C27H29N7O2
EXACT_MASS  483.2383
MOL_WEIGHT  483.5649
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 99156-66-8
            PubChem: 17397211
            LigandBox: D03056
            NIKKAJI: J33.386G
ATOM        36
            1   N4y N     4.2277  -10.8089
            2   C8y C     4.2277  -12.2111
            3   N5x N     5.4195  -12.9122
            4   C8y C     6.6815  -12.2111
            5   C8y C     6.6815  -10.8089
            6   C8y C     5.4195  -10.1078
            7   C1b C     7.8734  -10.1078
            8   C1b C     9.1354  -10.8089
            9   N1y N    10.3272  -10.1078
            10  C1x C    11.5191  -10.8089
            11  C1x C    12.7811  -10.1078
            12  C1y C    12.7811   -8.7056
            13  C1x C    11.5191   -8.0045
            14  C1x C    10.3272   -8.7056
            15  N1b N    13.9730   -8.0045
            16  C8y C    15.1648   -8.7056
            17  N5x N    15.5855  -10.0377
            18  C8y C    16.9877  -10.0377
            19  C8y C    17.4083   -8.7056
            20  N4y N    16.2866   -7.8643
            21  C8x C    17.9692  -11.0893
            22  C8x C    19.3013  -10.7388
            23  C8x C    19.7220   -9.4067
            24  N5x N    18.8105   -8.4252
            25  C1b C    16.2866   -6.4621
            26  C8y C    17.5009   -5.7610
            27  C8x C     3.0134  -10.1078
            28  C8x C     1.7990  -10.8089
            29  C8x C     1.7990  -12.2111
            30  C8x C     3.0134  -12.9122
            31  O5x O     5.4023   -8.7057
            32  C1a C     7.8900  -12.9222
            33  O2x O    18.8243   -6.1973
            34  C8x C    19.6510   -5.0674
            35  C8x C    18.8319   -3.9320
            36  C8x C    17.4989   -4.3602
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  16 1
            22   17  16 2
            23   18  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   25  26 1
            30    1  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34    2  30 1
            35    6  31 2
            36    4  32 1
            37   26  33 1
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   26  36 2
///
ENTRY       D03057                      Drug
NAME        Basifungin (USAN/INN)
FORMULA     C60H92N8O11
EXACT_MASS  1100.6886
MOL_WEIGHT  1101.4195
EFFICACY    Antifungal
COMMENT     Echinocandins
DBLINKS     CAS: 127785-64-2
            PubChem: 17397212
            LigandBox: D03057
            NIKKAJI: J444.272E
ATOM        79
            1   C1c C    26.8100   -9.2400
            2   C1d C    28.2100   -9.2400
            3   C7a C    26.1100   -8.0276
            4   N1c N    26.1100  -10.4524
            5   C5a C    26.8100  -11.6649
            6   O5a O    28.2100  -11.6649
            7   C1c C    26.1100  -12.8773
            8   N1b N    26.8100  -14.0897
            9   C5a C    26.1100  -15.3022
            10  C1c C    26.8100  -16.5146
            11  O6a O    24.7102   -8.0276
            12  O5a O    24.7103  -15.3022
            13  C1b C    23.3100  -12.8773
            14  C1c C    26.1077  -17.7311
            15  C1a C    24.7102  -17.7310
            16  C1a C    26.7992  -18.9286
            17  O7a O    26.8004   -6.8321
            18  C1c C    26.8004   -5.0821
            19  C5a C    28.2877   -4.3851
            20  C1c C    25.6072   -4.3935
            21  C1b C    24.3975   -5.0923
            22  C1a C    23.2170   -4.4110
            23  C1a C    25.6071   -3.0101
            24  N1c N    30.3449   -5.0879
            25  C1c C    32.0116   -4.4086
            26  O5a O    28.2877   -3.0100
            27  C1a C    30.2754   -6.8596
            28  C5a C    33.6983   -5.0998
            29  C1c C    32.0118   -3.0102
            30  O5a O    34.8851   -4.4147
            31  N1b N    33.6983   -6.8597
            32  O1a O    29.6100   -9.2400
            33  C1c C    22.6088  -14.0918
            34  C1a C    24.7102  -10.4524
            35  C1a C    21.2102  -14.0917
            36  C1a C    23.2998  -15.2883
            37  C1a C    28.2100   -7.8400
            38  C1a C    28.2100  -10.6400
            39  C1c C    34.8895   -7.5476
            40  C1b C    36.9845   -6.8636
            41  C5a C    34.8896   -8.9597
            42  N1c N    36.0798   -9.6470
            43  C8y C    36.9847   -5.4602
            44  O5a O    33.6550   -9.6728
            45  C1a C    37.2643   -8.9632
            46  C1c C    36.0800  -11.0597
            47  C1b C    37.6200  -11.7468
            48  C5a C    34.8452  -11.7730
            49  C8x C    38.1787   -4.7709
            50  C8x C    38.1787   -3.3709
            51  C8x C    36.9662   -2.6709
            52  C8x C    35.7723   -3.3602
            53  C8x C    35.7723   -4.7602
            54  C1a C    33.0680   -2.3197
            55  C1a C    30.6431   -2.3005
            56  O5a O    33.6382  -11.0765
            57  N1c N    28.2100  -16.5146
            58  C1a C    28.9124  -17.7311
            59  C5a C    28.9076  -15.3062
            60  C1c C    31.0098  -15.3061
            61  O5a O    28.2184  -14.1128
            62  N1b N    30.9995  -14.1116
            63  O5a O    32.4259  -11.7768
            64  C5a C    32.4262  -13.1768
            65  C1y C    33.6332  -13.8733
            66  N1y N    34.8455  -13.1730
            67  C1x C    33.9246  -15.2426
            68  C1x C    35.3170  -15.3887
            69  C1x C    35.8861  -14.1096
            70  C1c C    32.0162  -16.4435
            71  C1b C    32.0162  -17.8435
            72  C1a C    33.2837  -15.9150
            73  C1a C    33.2116  -18.5339
            74  C8y C    37.6203  -13.1597
            75  C8x C    36.3854  -13.8734
            76  C8x C    36.3860  -15.2734
            77  C8x C    37.5987  -15.9729
            78  C8x C    38.8336  -15.2592
            79  C8x C    38.8330  -13.8592
BOND        82
            1     1   3 1
            2     1   4 1
            3     4   5 1
            4     5   6 2
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     3  11 2
            10    9  12 2
            11    7  13 1 #Up
            12   10  14 1 #Up
            13   14  15 1
            14   14  16 1
            15    3  17 1
            16   17  18 1
            17   18  19 1
            18   18  20 1
            19   20  21 1
            20   21  22 1
            21   20  23 1 #Up
            22   19  24 1
            23   24  25 1
            24   19  26 2
            25   24  27 1
            26   25  28 1
            27   25  29 1 #Up
            28   28  30 2
            29   28  31 1
            30    1   2 1 #Down
            31    2  32 1
            32   13  33 1
            33    4  34 1
            34   33  35 1
            35   33  36 1
            36    2  37 1
            37    2  38 1
            38   31  39 1
            39   39  40 1 #Up
            40   39  41 1
            41   41  42 1
            42   40  43 1
            43   41  44 2
            44   42  45 1
            45   42  46 1
            46   46  47 1 #Up
            47   46  48 1
            48   43  49 2
            49   49  50 1
            50   50  51 2
            51   51  52 1
            52   52  53 2
            53   43  53 1
            54   29  54 1
            55   29  55 1
            56   48  56 2
            57   10  57 1
            58   57  58 1
            59   57  59 1
            60   59  60 1
            61   59  61 2
            62   60  62 1
            63   63  64 2
            64   64  65 1
            65   65  66 1
            66   48  66 1
            67   65  67 1
            68   67  68 1
            69   68  69 1
            70   66  69 1
            71   62  64 1
            72   60  70 1
            73   70  71 1
            74   70  72 1 #Down
            75   71  73 1
            76   47  74 1
            77   74  75 2
            78   75  76 1
            79   76  77 2
            80   77  78 1
            81   78  79 2
            82   74  79 1
///
ENTRY       D03058                      Drug
NAME        Basiliximab (USAN/INN);
            Basiliximab (genetical recombination) (JAN);
            Simulect (TN)
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 6399
            ATC code: L04AC02
            Product: D03058<JP/US>
EFFICACY    Immunosuppressant, Anti-CD25 antibody
  DISEASE   Prophylaxis of acute organ rejection [DS:H00083]
COMMENT     Monoclonal antibody
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
INTERACTION  
DBLINKS     CAS: 179045-86-4
            PubChem: 17397213
            NIKKAJI: J1.892.794B
///
ENTRY       D03059                      Drug
NAME        Batabulin sodium (USAN)
FORMULA     C13H6F6NO3S. Na
EXACT_MASS  392.987
MOL_WEIGHT  393.2368
REMARK      Chemical structure group: DG01412
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Treatment of various refractory cancers, including hepatocellular carcinoma, breast, colon and non-small cell lung cancer
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 195533-98-3
            PubChem: 17397214
            LigandBox: D03059
ATOM        25
            1   C8y C    20.9568  -17.4172
            2   O2a O    22.1407  -18.1136
            3   C8x C    20.9568  -15.9547
            4   C8y C    19.7032  -18.1136
            5   C1a C    23.3247  -17.4172
            6   C8x C    19.7032  -15.2582
            7   C8x C    18.5193  -17.4172
            8   C8y C    18.5193  -15.9547
            9   N1b N    17.3354  -15.2582 #-
            10  S4a S    16.0818  -15.9547
            11  C8y C    14.8979  -15.2582
            12  O3c O    17.3354  -16.7207
            13  O3c O    15.0372  -16.7207
            14  X   F    19.6862  -19.5299
            15  C8y C    14.9092  -13.8600
            16  C8y C    13.7025  -13.1502
            17  C8y C    12.4845  -13.8403
            18  C8y C    12.4731  -15.2385
            19  C8y C    13.6798  -15.9483
            20  X   F    13.6685  -17.3599
            21  X   F    11.2358  -15.9392
            22  X   F    11.2686  -13.1248
            23  X   F    13.7140  -11.7600
            24  X   F    16.1279  -13.1696
            25  Z   Na   27.0900  -17.2900 #+
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   10  13 2
            13    7   8 2
            14    4  14 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   11  19 1
            21   19  20 1
            22   18  21 1
            23   17  22 1
            24   16  23 1
            25   15  24 1
///
ENTRY       D03060                      Drug
NAME        Batanopride hydrochloride (USAN)
FORMULA     C17H26ClN3O3. HCl
EXACT_MASS  391.1429
MOL_WEIGHT  392.3206
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 102670-59-7
            PubChem: 17397215
            LigandBox: D03060
ATOM        25
            1   C8y C    25.1625  -19.2382
            2   C8y C    25.1625  -17.8342
            3   C8x C    23.9624  -19.9314
            4   C5a C    26.3801  -19.9314
            5   C8x C    23.9624  -17.1294
            6   O2a O    26.3801  -17.1294
            7   C8y C    22.7449  -19.2382
            8   N1b N    27.5917  -19.2323
            9   O5a O    26.3801  -21.3352
            10  C8y C    22.7449  -17.8342
            11  X   Cl   21.5333  -19.9314
            12  C1b C    28.8092  -19.9314
            13  N1a N    21.5333  -17.1294
            14  C1b C    30.0208  -19.2323
            15  N1c N    31.2383  -19.9256
            16  C1b C    32.4501  -19.2323
            17  C1b C    31.2383  -21.3295
            18  C1a C    33.6560  -19.9256
            19  C1a C    32.4501  -22.0343
            20  C1c C    26.3817  -15.7500
            21  C5a C    27.6012  -15.0478
            22  C1a C    25.1763  -15.0522
            23  C1a C    28.7978  -15.7407
            24  O5a O    27.6029  -13.6502
            25  X   Cl   38.8500  -20.0900
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7  10 2
            20    6  20 1
            21   20  21 1
            22   20  22 1
            23   21  23 1
            24   21  24 2
///
ENTRY       D03061                      Drug
NAME        Batimastat (USAN/INN)
FORMULA     C23H31N3O4S2
EXACT_MASS  477.1756
MOL_WEIGHT  477.6399
EFFICACY    Antineoplastic, Matrix metalloproteinase inhibitor
TARGET      MMP2 [HSA:4313] [KO:K01398]
            MMP9 [HSA:4318] [KO:K01403]
DBLINKS     CAS: 130370-60-4
            PubChem: 17397216
            PDB-CCD: BAT
            LigandBox: D03061
            NIKKAJI: J535.345I
ATOM        32
            1   C1a C    38.6400  -17.2900
            2   N1b N    37.3800  -17.9900
            3   C5a C    36.1900  -17.2900
            4   C1c C    35.0000  -17.9900
            5   N1b N    33.7400  -17.2900
            6   C5a C    32.5500  -17.9900
            7   C1c C    31.3600  -17.2900
            8   C1c C    30.1000  -17.9900
            9   C5a C    28.9100  -17.2900
            10  N1b N    27.7200  -17.9900
            11  O1b O    26.5300  -17.2900
            12  O5a O    28.9100  -15.8900
            13  C1b C    30.1000  -19.3900
            14  C1b C    31.3600  -15.8900
            15  O5a O    32.5500  -19.3900
            16  C1b C    35.0000  -19.3900
            17  O5a O    36.1900  -15.8900
            18  C8y C    36.1900  -20.0900
            19  C8x C    36.1900  -21.4900
            20  C8x C    37.4500  -22.1900
            21  C8x C    38.6400  -21.4900
            22  C8x C    38.6400  -20.0900
            23  C8x C    37.4500  -19.3900
            24  C1c C    32.5500  -15.1900
            25  C1a C    33.7400  -15.8900
            26  C1a C    32.5500  -13.7900
            27  S2a S    28.9100  -20.0900
            28  C8y C    28.9100  -21.4900
            29  C8x C    27.7900  -22.3300
            30  C8x C    28.2100  -23.6600
            31  C8x C    29.6100  -23.6600
            32  S2x S    30.0300  -22.3300
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    9  12 2
            12    8  13 1 #Down
            13    7  14 1 #Up
            14    6  15 2
            15    4  16 1 #Down
            16    3  17 2
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   14  24 1
            25   24  25 1
            26   24  26 1
            27   13  27 1
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   28  32 1
///
ENTRY       D03062                      Drug
NAME        Bazedoxifene acetate (JAN/USAN);
            Viviant (TN)
FORMULA     C30H34N2O3. C2H4O2
EXACT_MASS  530.2781
MOL_WEIGHT  530.6545
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: G03XC02
            Product: D03062<JP>
            Product (mixture): D10579<US>
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Benzothiophene derivative
            Prevention or treatment of osteoporosis
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 198481-33-3
            PubChem: 17397217
            LigandBox: D03062
            NIKKAJI: J2.113.261F
ATOM        39
            1   C1a C    28.3500  -22.8200
            2   C6a C    29.5400  -22.1200
            3   O6a O    30.7300  -22.8200
            4   O6a O    29.5400  -20.7200
            5   C8y C    15.7500  -21.4900
            6   C8x C    15.7500  -22.8900
            7   C8x C    16.9400  -23.5900
            8   C8y C    18.2000  -22.8900
            9   C8x C    18.2000  -21.4900
            10  C8x C    16.9400  -20.7900
            11  O2a O    19.3900  -23.5900
            12  C1b C    20.5800  -22.8900
            13  C1b C    21.7700  -23.5900
            14  N1y N    22.9600  -22.8900
            15  C1b C    14.5600  -20.7900
            16  N4y N    13.3700  -21.4900
            17  C8y C    12.2500  -20.7200
            18  C8y C    11.1300  -21.4900
            19  C8y C    11.5500  -22.8200
            20  C8y C    12.9500  -22.8200
            21  C8x C    10.9200  -24.0100
            22  C8y C    11.6200  -25.2000
            23  C8x C    13.0200  -25.2000
            24  C8x C    13.6500  -24.0100
            25  C1x C    22.9600  -21.4900
            26  C1x C    24.0800  -20.5800
            27  C1x C    25.4100  -20.9300
            28  C1x C    26.0400  -22.1900
            29  C1x C    25.4100  -23.4500
            30  C1x C    24.0800  -23.7300
            31  O1a O    10.9249  -26.4153
            32  C8y C    12.2500  -19.3200
            33  C1a C     9.8061  -21.0346
            34  C8x C    13.4624  -18.6200
            35  C8x C    13.4624  -17.2200
            36  C8y C    12.2500  -16.5200
            37  C8x C    11.0376  -17.2200
            38  C8x C    11.0376  -18.6200
            39  O1a O    12.2500  -15.1200
BOND        42
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    5  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   16  20 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
            26   27  28 1
            27   25  14 1
            28   28  29 1
            29   26  27 1
            30   25  26 1
            31   29  30 1
            32   30  14 1
            33   22  31 1
            34   17  32 1
            35   18  33 1
            36   32  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   32  38 1
            42   36  39 1
///
ENTRY       D03063                      Drug
NAME        BCG vaccine (USP);
            Tice BCG (TN)
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      ATC code: L03AX03
            Chemical structure group: DG00738
            Product (DG00738): D03063<US> D06466<JP>
EFFICACY    Active immunization (tuberculosis)
  DISEASE   Prevention of tuberculosis [DS:H00342]
INTERACTION  
DBLINKS     PubChem: 17397218
///
ENTRY       D03064                      Drug
NAME        Becanthone hydrochloride (USAN);
            Loranil (TN)
FORMULA     C22H28N2O2S. HCl
EXACT_MASS  420.1638
MOL_WEIGHT  420.9959
EFFICACY    Antischistosomal
DBLINKS     CAS: 5591-22-0
            PubChem: 17397219
            LigandBox: D03064
            NIKKAJI: J244.717G
ATOM        28
            1   X   Cl   21.9883  -23.1736
            2   N1b N    14.0700  -22.6100
            3   C8x C    20.0900  -20.5100
            4   C8x C    20.0900  -19.1100
            5   C8x C    18.9000  -18.4100
            6   C8y C    17.7100  -19.1100
            7   C8y C    17.7100  -20.5100
            8   C8x C    18.9000  -21.2100
            9   S2x S    16.4500  -18.4100
            10  C8y C    15.2600  -19.1100
            11  C8y C    15.2600  -20.5100
            12  C8y C    16.4500  -21.2100
            13  C8y C    14.0700  -18.4100
            14  C8x C    12.8100  -19.1100
            15  C8x C    12.8100  -20.5100
            16  C8y C    14.0700  -21.2100
            17  O5x O    16.4500  -22.6100
            18  C1a C    14.0700  -17.0100
            19  C1b C    12.8800  -23.3100
            20  C1b C    11.6900  -22.6100
            21  N1c N    10.4300  -23.3100
            22  C1b C     9.2400  -22.6100
            23  C1a C     8.0500  -23.3100
            24  C1b C    10.4300  -24.7100
            25  C1d C     9.2176  -25.4100
            26  C1a C     8.0221  -24.7196
            27  C1a C     9.2175  -26.8098
            28  O1a O     8.0220  -26.1003
BOND        29
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   7 2
            5     7   8 1
            6     3   8 2
            7     6   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11    7  12 1
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 2
            18   13  18 1
            19    2  16 1
            20    2  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   21  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   25  28 1
///
ENTRY       D03065                      Drug
NAME        Becaplermin (USAN/INN);
            Regranex (TN)
SEQUENCE    SLGSLTIAEP AMIAECKTRT EVFEISRRLI DRTNANFLVW PPCVEVQRCS GCCNNRNVQC
            RPTQVQLRPV QVRKIEIVRK KPIFKKATVT LEDHLACKCE TVAAARPVT
  TYPE      Peptide
REMARK      ATC code: A01AD08 D03AX06
            Product: D03065<US>
EFFICACY    Anti-ulcerative (skin)
  DISEASE   Diabetic neuropathic ulcers [DS:H01459]
COMMENT     recombinant platelet-derived growth factor BB (PDGF-BB)
TARGET      PDGFRB [HSA:5159] [KO:K05089]
DBLINKS     CAS: 165101-51-9
            PubChem: 17397220
///
ENTRY       D03066                      Drug
NAME        Bectumomab (USAN/INN)
EFFICACY    Diagnostic, Anti-CD22 antibody
COMMENT     Monoclonal antibody
            Diagnosis of non-Hodgkin's lymphoma and detection of AIDS-related lymphoma
TARGET      CD22 (SIGLEC2) [HSA:933] [KO:K06467]
DBLINKS     CAS: 158318-63-9
            PubChem: 17397221
///
ENTRY       D03067                      Drug
NAME        Belfosdil (USAN/INN)
FORMULA     C27H50O7P2
EXACT_MASS  548.3032
MOL_WEIGHT  548.6292
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
EFFICACY    Antihypertensive, Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 103486-79-9
            PubChem: 17397222
            LigandBox: D03067
            NIKKAJI: J453.044F
ATOM        36
            1   C8x C    11.1300  -18.4100
            2   C8x C    11.1300  -19.8100
            3   C8x C    12.3424  -20.5100
            4   C8x C    13.5549  -19.8100
            5   C8y C    13.5549  -18.4100
            6   C8x C    12.3424  -17.7100
            7   O2a O    14.7924  -17.7100
            8   C1b C    16.0049  -18.4100
            9   C1b C    17.2173  -17.7100
            10  C1c C    18.4297  -18.4100
            11  C1b C    19.6422  -17.7100
            12  C1b C    18.4297  -19.8099
            13  P1b P    19.6274  -20.5014
            14  O2b O    20.8124  -19.8100
            15  C1b C    22.0249  -20.5100
            16  C1b C    23.2373  -19.8100
            17  C1b C    24.4497  -20.5100
            18  C1a C    25.6622  -19.8100
            19  O2b O    19.6307  -21.9097
            20  C1b C    20.8124  -22.6100
            21  C1b C    22.0249  -21.9100
            22  C1b C    23.2373  -22.6100
            23  C1a C    24.4497  -21.9100
            24  O3b O    18.4149  -21.2014
            25  P1b P    19.6423  -16.3103
            26  O2b O    20.8824  -15.6100
            27  C1b C    22.0949  -16.3100
            28  C1b C    23.3073  -15.6100
            29  C1b C    24.5197  -16.3100
            30  C1a C    25.7322  -15.6100
            31  O2b O    19.6423  -14.2103
            32  C1b C    20.8824  -13.5100
            33  C1b C    22.0949  -14.2100
            34  C1b C    23.3073  -13.5100
            35  C1a C    24.5197  -14.2100
            36  O3b O    18.4297  -15.6100
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   13  24 2
            25   11  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   25  36 2
///
ENTRY       D03068                      Drug
NAME        Belimumab (USAN);
            Belimumab (genetical recombination) (JAN);
            Benlysta (TN);
            LymphoStat-B (TN)
FORMULA     C6714H10428N1816O2102S52
EXACT_MASS  151791.04
MOL_WEIGHT  151884.9241
REMARK      Therapeutic category: 3999
            ATC code: L04AA26
            Product: D03068<JP/US>
EFFICACY    Immunosuppressant, Anti-BLyS antibody
  DISEASE   Systemic lupus erythematosus [DS:H00080]
COMMENT     Monoclonal antibody
TARGET      TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
INTERACTION  
DBLINKS     CAS: 356547-88-1
            PubChem: 17397223
            NIKKAJI: J2.313.545K
///
ENTRY       D03069            Crude     Drug
NAME        Belladonna (USP);
            Belladonna extract (JP18)
COMPONENT   Hyoscyamine [CPD:C02046], Atropine [CPD:C01479], Norhyoscyamine [CPD:C10862], Scopolamine [CPD:C01851]
SOURCE      Atropa belladonna [TAX:33113]
REMARK      ATC code: A03BA04
            Chemical structure group: DG00054
EFFICACY    Analgesic, Anti-inflammatory, Muscle relaxant
COMMENT     Major component: Hyoscyamine [CPD:C02046]
DBLINKS     CAS: 8007-93-0
            PubChem: 17397224
///
ENTRY       D03070                      Drug
NAME        Beloxamide (USAN/INN)
FORMULA     C18H21NO2
EXACT_MASS  283.1572
MOL_WEIGHT  283.3648
EFFICACY    Antidyslipidemia (hyperlipoproteinemic)
DBLINKS     CAS: 15256-58-3
            PubChem: 17397225
            ChEBI: 177588
            LigandBox: D03070
            NIKKAJI: J8.536G
ATOM        21
            1   C8x C    11.2700  -13.0900
            2   C8x C    11.2700  -14.4900
            3   C8x C    12.4824  -15.1900
            4   C8x C    13.6949  -14.4900
            5   C8y C    13.6949  -13.0900
            6   C8x C    12.4824  -12.3900
            7   C1b C    14.9324  -12.3900
            8   O2a O    16.1449  -13.0900
            9   N1c N    17.3573  -12.3900
            10  C1b C    18.5697  -13.0900
            11  C1b C    19.7822  -12.3900
            12  C1b C    20.9946  -13.0900
            13  C8y C    22.2070  -12.3900
            14  C5a C    17.3573  -10.9900
            15  C1a C    18.5718  -10.2888
            16  O5a O    16.1469  -10.2912
            17  C8x C    23.4066  -13.0827
            18  C8x C    24.6191  -12.3828
            19  C8x C    24.6192  -10.9828
            20  C8x C    23.4196  -10.2901
            21  C8x C    22.2071  -10.9900
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1
            15   14  15 1
            16   14  16 2
            17   13  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   13  21 1
///
ENTRY       D03071                      Drug
NAME        Beloxepin (USAN/INN)
FORMULA     C19H21NO2
EXACT_MASS  295.1572
MOL_WEIGHT  295.3755
CLASS       Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 135928-30-2
            PubChem: 17397226
            LigandBox: D03071
ATOM        22
            1   C1y C    28.1400  -16.8700
            2   C1z C    29.5400  -16.8700
            3   O2x O    28.9100  -13.7900
            4   C8y C    27.5800  -14.4200
            5   C8y C    27.3000  -15.7500
            6   C8x C    25.9700  -16.1700
            7   C8x C    24.9200  -15.1900
            8   C8x C    25.2700  -13.8600
            9   C8y C    26.6000  -13.4400
            10  C8y C    30.4500  -15.8200
            11  C8y C    30.1000  -14.4200
            12  C8x C    31.1500  -13.5100
            13  C8x C    32.4800  -13.9300
            14  C8x C    32.7600  -15.2600
            15  C8x C    31.7800  -16.2400
            16  C1x C    30.2400  -18.1300
            17  C1x C    29.5400  -19.3200
            18  N1y N    28.1400  -19.3200
            19  C1x C    27.4400  -18.0600
            20  C1a C    27.4400  -20.5100
            21  C1a C    26.8800  -12.1100
            22  O1a O    30.9400  -16.8700
BOND        25
            1     6   7 2
            2     7   8 1
            3     8   9 2
            4     9   4 1
            5     1   2 1
            6     2  10 1
            7     1   5 1
            8    11   3 1
            9     4   3 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  10 1
            16    4   5 2
            17    5   6 1
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
            24    9  21 1
            25    2  22 1 #Down
///
ENTRY       D03072                      Drug
NAME        Bemarinone hydrochloride (USAN)
FORMULA     C11H12N2O3. HCl
EXACT_MASS  256.0615
MOL_WEIGHT  256.6855
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
EFFICACY    Cardiotonic
INTERACTION  
DBLINKS     CAS: 101626-69-1
            PubChem: 17397227
            LigandBox: D03072
ATOM        17
            1   C8y C    16.5200  -16.5900
            2   C8y C    15.2600  -15.8200
            3   C8y C    16.5200  -17.9900
            4   C8y C    17.7100  -15.8900
            5   C1a C    15.2600  -14.4900
            6   N5x N    14.0700  -16.5200
            7   C8x C    17.7100  -18.6900
            8   N4x N    15.2600  -18.6200
            9   C8y C    18.9700  -16.5900
            10  C8y C    14.0700  -17.9200
            11  C8x C    18.9700  -17.9900
            12  O2a O    20.2300  -15.8900
            13  C1a C    21.4200  -16.5900
            14  O2a O    17.7100  -14.4900
            15  C1a C    18.9700  -13.7200
            16  O5x O    12.8800  -18.6200
            17  X   Cl   21.9800  -19.6000
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    8  10 1
            13    9  11 1
            14   12  13 1
            15    4  14 1
            16   14  15 1
            17   10  16 2
///
ENTRY       D03073                      Drug
NAME        Bemesetron (USAN/INN)
FORMULA     C15H17Cl2NO2
EXACT_MASS  313.0636
MOL_WEIGHT  314.207
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 40796-97-2
            PubChem: 17397228
            LigandBox: D03073
            NIKKAJI: J22.994F
ATOM        20
            1   C1x C    13.1138  -19.0208
            2   C1x C    13.4419  -17.8491
            3   C1y C    14.2855  -18.7396
            4   C1y C    14.6136  -17.5679
            5   N1y N    13.3482  -16.2556
            6   C1x C    16.1602  -18.7396
            7   C1x C    15.8790  -17.5679
            8   C1y C    17.1913  -19.3020
            9   O7a O    18.2693  -20.1925
            10  C7a C    19.4879  -20.1925
            11  C8y C    20.0972  -19.1145
            12  O6a O    20.0972  -21.3173
            13  C1a C    12.5991  -15.0714
            14  C8x C    21.4900  -19.1017
            15  C8y C    22.1788  -17.8829
            16  C8x C    21.4677  -16.6770
            17  C8y C    20.0750  -16.6897
            18  C8x C    19.3861  -17.9085
            19  X   Cl   19.3546  -15.4687
            20  X   Cl   23.5899  -17.8703
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    4   5 1
            13    7   8 1
            14    5  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
            21   17  19 1
            22   15  20 1
///
ENTRY       D03074                      Drug
NAME        Bemitradine (USAN/INN)
FORMULA     C15H17N5O
EXACT_MASS  283.1433
MOL_WEIGHT  283.3284
EFFICACY    Antihypertensive, Diuretic, Vasodilator
DBLINKS     CAS: 88133-11-3
            PubChem: 17397229
            LigandBox: D03074
            NIKKAJI: J22.044B
ATOM        21
            1   C8y C    12.3200  -19.3200
            2   N5x N    12.3200  -17.9200
            3   C8y C    13.5100  -17.2200
            4   N4y N    14.7700  -17.9200
            5   C8y C    14.7700  -19.3200
            6   C8y C    13.5100  -20.0200
            7   N5x N    16.1000  -17.5000
            8   C8x C    16.8700  -18.6200
            9   N5x N    16.1000  -19.7400
            10  C8y C    11.1300  -20.0200
            11  C8x C    11.1300  -21.4200
            12  C8x C     9.8700  -22.1200
            13  C8x C     8.6800  -21.4200
            14  C8x C     8.6800  -20.0200
            15  C8x C     9.8700  -19.3200
            16  C1b C    13.5100  -21.4200
            17  N1a N    13.5100  -15.8200
            18  C1b C    14.7000  -22.1200
            19  O2a O    15.8900  -21.4200
            20  C1b C    17.0800  -22.1200
            21  C1a C    18.2700  -21.4200
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    6  16 1
            19    3  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
///
ENTRY       D03075                      Drug
NAME        Bemoradan (USAN/INN)
FORMULA     C13H13N3O3
EXACT_MASS  259.0957
MOL_WEIGHT  259.2606
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01758  Pimobendan type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01758  Pimobendan type cardiotonic
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 112018-01-6
            PubChem: 17397230
            LigandBox: D03075
            NIKKAJI: J272.095G
ATOM        19
            1   C8y C    21.2541  -17.5243
            2   O2x O    22.5204  -18.2981
            3   C8y C    21.2541  -16.1173
            4   C8x C    20.0582  -18.2278
            5   C1x C    23.7163  -17.5946
            6   C8x C    20.0582  -15.4138
            7   N1x N    22.5204  -15.4842
            8   C8y C    18.8623  -17.5243
            9   C5x C    23.7163  -16.1877
            10  C8x C    18.8623  -16.1173
            11  C2y C    17.5960  -18.2278
            12  C1y C    16.4001  -17.5243
            13  O5x O    24.9122  -15.4842
            14  C1x C    15.1820  -18.2144
            15  C5x C    15.1706  -19.6143
            16  N1x N    16.3665  -20.3178
            17  N2x N    17.5846  -19.6277
            18  C1a C    16.4120  -16.1004
            19  O5x O    13.9733  -20.2926
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    7   9 1
            12    8  10 1
            13   11  12 1
            14    9  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 2
            20   12  18 1
            21   15  19 2
///
ENTRY       D03076                      Drug
NAME        Benapryzine hydrochloride (USAN)
FORMULA     C21H27NO3. HCl
EXACT_MASS  377.1758
MOL_WEIGHT  377.9049
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 3202-55-9
            PubChem: 17397231
            LigandBox: D03076
ATOM        26
            1   X   Cl   25.6900   -8.2600
            2   C1a C    10.3124   -6.5800
            3   C1b C    11.5249   -7.2800
            4   C1b C    12.7373   -6.5800
            5   N1c N    13.9497   -7.2800
            6   C1b C    15.1622   -6.5800
            7   C1b C    16.3746   -7.2800
            8   O7a O    17.5870   -6.5800
            9   C7a C    18.7995   -7.2800
            10  C1d C    20.0119   -6.5800
            11  C8y C    21.2244   -7.2800
            12  C8y C    20.0119   -5.1800
            13  C8x C    21.2304   -4.4765
            14  C8x C    21.2304   -3.0765
            15  C8x C    20.0179   -2.3765
            16  C8x C    18.7995   -3.0800
            17  C8x C    18.7995   -4.4800
            18  C8x C    21.2244   -8.6800
            19  C8x C    22.4368   -9.3800
            20  C8x C    23.6492   -8.6800
            21  C8x C    23.6492   -7.2800
            22  C8x C    22.4368   -6.5800
            23  O1a O    21.2244   -5.8800
            24  O6a O    18.7995   -8.6797
            25  C1b C    13.9497   -8.6800
            26  C1a C    12.7226   -9.3886
BOND        26
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   12  17 1
            17   11  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   11  22 1
            23   10  23 1
            24    9  24 2
            25    5  25 1
            26   25  26 1
///
ENTRY       D03077                      Drug
NAME        Benazeprilat (USAN/INN)
FORMULA     C22H24N2O5
EXACT_MASS  396.1685
MOL_WEIGHT  396.4364
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C21541
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 86541-78-8
            PubChem: 17397232
            ChEBI: 88200
            LigandBox: D03077
            NIKKAJI: J227.999A
ATOM        29
            1   C1x C    23.1000  -17.4300
            2   C8y C    22.1900  -16.3100
            3   C8y C    22.4700  -14.9800
            4   N1y N    23.7300  -14.3500
            5   C1x C    24.5000  -17.4300
            6   C5x C    24.9900  -14.9100
            7   C1y C    25.3400  -16.2400
            8   C8x C    21.4200  -14.0000
            9   C8x C    20.0900  -14.4900
            10  C8x C    19.8100  -15.8200
            11  C8x C    20.8600  -16.7300
            12  O5x O    26.1100  -14.0000
            13  N1b N    26.7400  -16.2400
            14  C1c C    27.4400  -17.5000
            15  C1b C    28.8400  -17.5000
            16  C6a C    26.7400  -18.6900
            17  C1b C    29.5400  -16.2400
            18  C8y C    30.9400  -16.2400
            19  O6a O    25.3400  -18.6900
            20  O6a O    27.4400  -19.8800
            21  C8x C    31.6400  -17.5000
            22  C8x C    33.0400  -17.5000
            23  C8x C    33.7400  -16.3100
            24  C8x C    33.0400  -15.0500
            25  C8x C    31.6400  -15.0500
            26  C1b C    23.7300  -12.9500
            27  C6a C    24.9424  -12.2500
            28  O6a O    26.1379  -12.9404
            29  O6a O    24.9425  -10.8502
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14    7  13 1 #Up
            15   13  14 1
            16   14  15 1 #Up
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 2
            21   16  20 1
            22   18  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   18  25 1
            28    4  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D03078                      Drug
NAME        Bendacalol mesylate (USAN)
FORMULA     C20H23NO6. CH4SO3
EXACT_MASS  469.1407
MOL_WEIGHT  469.5054
EFFICACY    Antihypertensive
COMMENT     Sotalol derivative
DBLINKS     CAS: 81737-62-4
            PubChem: 17397233
            LigandBox: D03078
ATOM        32
            1   C8x C    16.3213  -14.9368
            2   C8x C    16.3213  -16.3413
            3   C8x C    17.5376  -17.0436
            4   C8y C    18.7540  -16.3413
            5   C8y C    18.7540  -14.9368
            6   C8x C    17.5376  -14.2346
            7   O2x O    19.9703  -17.0436
            8   C1y C    21.1866  -16.3413
            9   C1x C    21.1866  -14.9368
            10  O2x O    19.9703  -14.2346
            11  C1c C    22.3880  -17.0351
            12  C1b C    23.5802  -16.3469
            13  N1b N    24.7748  -17.0367
            14  C1b C    25.9682  -16.3477
            15  C1c C    27.1622  -17.0371
            16  C1y C    28.3561  -16.3479
            17  O2x O    29.5724  -17.0501
            18  C8y C    30.7887  -16.3479
            19  C8y C    30.7887  -14.9433
            20  O2x O    29.5724  -14.2411
            21  C1x C    28.3561  -14.9433
            22  C8x C    32.0051  -17.0501
            23  C8x C    33.2214  -16.3479
            24  C8x C    33.2214  -14.9433
            25  C8x C    32.0051  -14.2411
            26  O1a O    22.3881  -18.4478
            27  O1a O    27.1623  -18.4479
            28  S4a S    38.7495  -16.4251
            29  C1a C    37.3498  -16.4193
            30  O1d O    40.1491  -16.4251
            31  O1d O    38.8136  -15.0254
            32  O1d O    38.8136  -17.8248
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10   5 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   18  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   19  25 2
            29   11  26 1 #Down
            30   15  27 1 #Down
            31   28  29 1
            32   28  30 1
            33   28  31 2
            34   28  32 2
///
ENTRY       D03079                      Drug
NAME        Benorterone (USAN/INN)
FORMULA     C19H28O2
EXACT_MASS  288.2089
MOL_WEIGHT  288.4244
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
EFFICACY    Androgen receptor antagonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 3570-10-3
            PubChem: 17397234
            LigandBox: D03079
            NIKKAJI: J8.160D
ATOM        21
            1   C1x C    14.4200  -12.8100
            2   C5x C    14.4200  -14.2100
            3   C2x C    15.6324  -14.9100
            4   C2y C    16.8449  -14.2100
            5   C1z C    16.8449  -12.8100
            6   C1x C    15.6324  -12.1100
            7   C1x C    19.2697  -14.2100
            8   C1y C    19.2697  -12.8100
            9   C1y C    18.0573  -12.1100
            10  C1y C    20.4822  -12.1100
            11  C1z C    20.4822  -10.7100
            12  C1x C    19.2697  -10.0100
            13  C1x C    18.0573  -10.7100
            14  C1x C    22.9070  -12.1100
            15  C1x C    22.9070  -10.7100
            16  C1z C    21.6946  -10.0100
            17  O5x O    13.2076  -14.9100
            18  C1a C    16.8449  -11.4100
            19  C1a C    20.4822   -9.3100
            20  O1a O    21.6946   -8.1900
            21  C1a C    22.9070   -9.3100
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   11  16 1
            20    2  17 2
            21    5  18 1 #Up
            22   11  19 1 #Up
            23   16  20 1 #Up
            24   16  21 1 #Down
///
ENTRY       D03080                      Drug
NAME        Benoxaprofen (USAN/INN);
            Oraflex (TN)
FORMULA     C16H12ClNO3
EXACT_MASS  301.0506
MOL_WEIGHT  301.7244
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE06
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Propionic acid derivative
TARGET      ALOX5 [HSA:240] [KO:K00461]
INTERACTION  
DBLINKS     CAS: 51234-28-7
            PubChem: 17397235
            ChEBI: 76114
            LigandBox: D03080
            NIKKAJI: J11.186D
ATOM        21
            1   C8y C    32.2700  -24.7800
            2   C8x C    32.2700  -26.1800
            3   C8x C    31.0800  -26.8800
            4   C8y C    29.8900  -26.1800
            5   C8y C    29.8900  -24.7800
            6   C8x C    31.0800  -24.0800
            7   O2x O    28.4900  -26.6000
            8   C8y C    27.7200  -25.4800
            9   N5x N    28.4900  -24.3600
            10  C8y C    26.3200  -25.4800
            11  C8x C    25.6200  -26.6700
            12  C8x C    24.2200  -26.6700
            13  C8y C    23.5200  -25.4800
            14  C8x C    24.2200  -24.2900
            15  C8x C    25.6200  -24.2900
            16  C1c C    33.5300  -24.0800
            17  X   Cl   22.1200  -25.4800
            18  C6a C    34.7200  -24.7800
            19  C1a C    33.5300  -22.6800
            20  O6a O    35.9100  -24.0800
            21  O6a O    34.7200  -26.1800
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    1  16 1
            19   13  17 1
            20   16  18 1
            21   16  19 1
            22   18  20 1
            23   18  21 2
///
ENTRY       D03081                      Drug
NAME        Bensalan (USAN/INN)
FORMULA     C14H10Br3NO2
EXACT_MASS  460.8262
MOL_WEIGHT  463.9467
EFFICACY    Disinfectant
DBLINKS     CAS: 15686-76-7
            PubChem: 17397236
            LigandBox: D03081
            NIKKAJI: J8.995H
ATOM        20
            1   C8x C    12.8800  -25.9000
            2   C8y C    12.8800  -27.3000
            3   C8y C    14.0924  -28.0000
            4   C8y C    15.3049  -27.3000
            5   C8x C    15.3049  -25.9000
            6   C8y C    14.0924  -25.2000
            7   X   Br   14.0924  -23.8002
            8   X   Br   11.6676  -28.0000
            9   O1a O    14.0924  -29.3998
            10  C5a C    16.5360  -28.0110
            11  N1b N    17.7412  -27.3153
            12  O5a O    16.5357  -29.3999
            13  C1b C    18.9235  -27.9981
            14  C8y C    20.1175  -27.3088
            15  C8x C    21.3054  -27.9948
            16  C8x C    22.5179  -27.2949
            17  C8y C    22.5180  -25.8949
            18  C8x C    21.3301  -25.2089
            19  C8x C    20.1176  -25.9088
            20  X   Br   23.7446  -25.1866
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
///
ENTRY       D03082                      Drug
NAME        Benserazide (USAN/INN)
FORMULA     C10H15N3O5
EXACT_MASS  257.1012
MOL_WEIGHT  257.2432
CLASS       Cardiovascular agent
             DG01617  Catecholamine synthesis inhibitors
REMARK      Chemical structure group: DG01296
EFFICACY    Antiparkinsonian, Decarboxylase inhibitor
COMMENT     Peripheral aromatic L-amino acid decarboxylase inhibitors (DCI)
TARGET      DDC [HSA:1644] [KO:K01593]
INTERACTION  
DBLINKS     CAS: 322-35-0
            PubChem: 17397237
            ChEBI: 64187
            LigandBox: D03082
            NIKKAJI: J276.221H
ATOM        18
            1   C8y C    20.1225  -25.1372
            2   C8y C    20.1225  -26.5395
            3   C8x C    21.3399  -27.2406
            4   C8x C    22.5501  -26.5395
            5   C8y C    22.5501  -25.1372
            6   C8y C    21.3399  -24.4361
            7   O1a O    21.3416  -23.0337
            8   O1a O    18.9084  -24.4354
            9   O1a O    18.9084  -27.2413
            10  C1b C    23.7557  -24.4432
            11  N1b N    24.9668  -25.1443
            12  N1b N    26.1778  -24.4502
            13  C5a C    27.3889  -25.1513
            14  C1c C    28.6000  -24.4573
            15  C1b C    29.8110  -25.1585
            16  O1a O    31.0221  -24.4645
            17  O5a O    27.3859  -26.5536
            18  N1a N    28.6030  -23.0549
BOND        18
            1     2   9 1
            2     2   3 1
            3     5  10 1
            4     3   4 2
            5    10  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 2
            9    12  13 1
            10    6   1 1
            11   13  14 1
            12   14  15 1
            13    6   7 1
            14   15  16 1
            15   13  17 2
            16    1   8 1
            17   14  18 1
            18    1   2 2
///
ENTRY       D03083                      Drug
NAME        Bentazepam (USAN/INN)
FORMULA     C17H16N2OS
EXACT_MASS  296.0983
MOL_WEIGHT  296.3867
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA24
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative (thienodiazepine)
INTERACTION  
DBLINKS     CAS: 29462-18-8
            PubChem: 17397238
            LigandBox: D03083
            NIKKAJI: J19.281C
ATOM        21
            1   C2y C    14.7000  -14.3500
            2   C8y C    13.8600  -13.2300
            3   C8y C    14.2100  -11.9000
            4   N1x N    15.4700  -11.3400
            5   N2x N    16.1000  -14.3500
            6   C5x C    16.7300  -11.9700
            7   C1x C    17.0100  -13.3000
            8   C8y C    14.0700  -15.6100
            9   C8x C    12.6700  -15.6100
            10  C8x C    11.9700  -16.8000
            11  C8x C    12.6700  -17.9900
            12  C8x C    14.0700  -17.9900
            13  C8x C    14.7700  -16.8000
            14  O5x O    17.8383  -11.1146
            15  S2x S    13.0532  -11.1561
            16  C8y C    11.9883  -12.0264
            17  C8y C    12.4869  -13.2381
            18  C1x C    10.6046  -11.8136
            19  C1x C     9.7284  -12.9055
            20  C1x C    10.2270  -14.1872
            21  C1x C    11.6108  -14.4001
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 2
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19    2  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
///
ENTRY       D03084                      Drug
NAME        Bentonite (JP18/NF);
            Bentonite (TN)
EFFICACY    Pharmaceutic aid (suspending)
DBLINKS     CAS: 1302-78-9
            PubChem: 17397239
            NIKKAJI: J203.769F
///
ENTRY       D03085                      Drug
NAME        Bentoquatam (USAN);
            Ivy block (TN)
EFFICACY    Antiallergic
COMMENT     Barrier for the prevention of allergic contact dermatitis
DBLINKS     CAS: 1340-69-8
            PubChem: 17397240
///
ENTRY       D03086                      Drug
NAME        Benurestat (USAN/INN)
FORMULA     C9H9ClN2O3
EXACT_MASS  228.0302
MOL_WEIGHT  228.6324
EFFICACY    Infected ureolysis treatment, Urease inhibitor
COMMENT     Inhibition of Proteus mirabilis urease
TARGET      urease [KO:K01428 K01429 K01430]
DBLINKS     CAS: 38274-54-3
            PubChem: 17397241
            ChEBI: 177645
            LigandBox: D03086
            NIKKAJI: J19.288K
ATOM        15
            1   C8y C    25.8300  -21.2100
            2   C5a C    27.0200  -20.5100
            3   C8x C    25.8300  -22.6100
            4   C8x C    24.6400  -20.5100
            5   N1b N    28.2800  -21.1400
            6   O5a O    27.0200  -19.0400
            7   C8x C    24.6400  -23.3100
            8   C8x C    23.3800  -21.2100
            9   C1b C    29.4700  -20.4400
            10  C8y C    23.3800  -22.6100
            11  C5a C    30.6600  -21.1400
            12  X   Cl   22.1900  -23.3100
            13  N1b N    31.8500  -20.4400
            14  O1b O    33.0400  -21.1400
            15  O5a O    30.6600  -22.5400
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12    8  10 1
            13   11  13 1
            14   13  14 1
            15   11  15 2
///
ENTRY       D03087                      Drug
NAME        Benzetimide hydrochloride (USAN);
            Dioxatrine (TN)
FORMULA     C23H26N2O2. HCl
EXACT_MASS  398.1761
MOL_WEIGHT  398.9257
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Chemical structure group: DG01301
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Anticholinergic
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 5633-14-7
            PubChem: 17397242
            LigandBox: D03087
            NIKKAJI: J244.722C
ATOM        28
            1   C1z C    14.7000  -15.8200
            2   C1x C    14.7000  -17.1500
            3   C1x C    13.5800  -17.8500
            4   C5x C    12.3900  -17.1500
            5   N1x N    12.3900  -15.8200
            6   C5x C    13.5800  -15.1200
            7   O5x O    13.5800  -13.7900
            8   O5x O    11.2000  -17.8500
            9   C1y C    15.8900  -15.1200
            10  C1x C    15.8900  -13.7900
            11  C1x C    17.0800  -13.0900
            12  N1y N    18.2000  -13.7900
            13  C1x C    18.2000  -15.1200
            14  C1x C    17.0800  -15.8200
            15  C8y C    16.8700  -17.1500
            16  C1b C    19.3900  -13.0900
            17  C8y C    20.5800  -13.7900
            18  C8x C    21.7000  -13.0900
            19  C8x C    22.8900  -13.7900
            20  C8x C    22.8900  -15.1200
            21  C8x C    21.7700  -15.8200
            22  C8x C    20.5800  -15.1200
            23  C8x C    19.3200  -17.1500
            24  C8x C    19.3200  -18.5500
            25  C8x C    18.1300  -19.2500
            26  C8x C    16.8700  -18.5500
            27  C8x C    18.1300  -16.4500
            28  X   Cl   22.6800  -18.6900
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16    1  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  15 1
            29   15  27 2
            30   23  27 1
///
ENTRY       D03088                      Drug
NAME        Benzilonium bromide (USAN/INN);
            Benzilone bomide;
            Portyn (TN)
FORMULA     C22H28NO3. Br
EXACT_MASS  433.1253
MOL_WEIGHT  434.3666
REMARK      ATC code: A03AB01
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 1050-48-2
            PubChem: 17397243
            LigandBox: D03088
            NIKKAJI: J243.951D
ATOM        27
            1   C1d C    36.9829  -12.8572
            2   C7a C    35.8499  -13.4945
            3   O7a O    34.6460  -12.8572
            4   O6a O    35.8499  -14.9108
            5   C1y C    33.3713  -13.5654
            6   C1x C    32.2926  -12.7864
            7   C1x C    32.9706  -14.9312
            8   N2y N    31.1353  -13.5777 #+
            9   C1x C    31.6091  -14.8916
            10  C8y C    36.9829  -11.4409
            11  C8x C    38.2094  -10.7327
            12  C8x C    38.2094   -9.3164
            13  C8x C    36.9829   -8.6082
            14  C8x C    35.7564   -9.3164
            15  C8x C    35.7564  -10.7327
            16  O1a O    38.0678  -12.0074
            17  C1b C    29.9087  -12.8696
            18  C1b C    29.9087  -14.2858
            19  C8y C    38.1953  -13.5572
            20  C8x C    38.1949  -14.9798
            21  C8x C    39.4072  -15.6801
            22  C8x C    40.6198  -14.9805
            23  C8x C    40.6202  -13.5579
            24  C8x C    39.4080  -12.8575
            25  C1a C    29.9086  -15.6799
            26  C1a C    28.6778  -13.5804
            27  X   Br   31.0278  -16.1839 #-
BOND        28
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    1  16 1
            18    8  17 1
            19    8  18 1
            20    1  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 1
            28   17  26 1
///
ENTRY       D03089                      Drug
NAME        Benzoctamine hydrochloride (USAN)
FORMULA     C18H19N. HCl
EXACT_MASS  285.1284
MOL_WEIGHT  285.8111
REMARK      ATC code: N05BD01
EFFICACY    Muscle relaxant, Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 10085-81-1
            PubChem: 17397244
            LigandBox: D03089
            NIKKAJI: J245.440H
ATOM        20
            1   C1x C    24.0472  -15.2183
            2   C1x C    24.0472  -16.3402
            3   C1z C    23.5564  -14.3068
            4   C8y C    22.2943  -15.0080
            5   C8y C    24.8185  -15.0080
            6   C1b C    23.5564  -12.8343
            7   C8y C    22.2943  -16.4103
            8   C8x C    21.0321  -14.2367
            9   C8y C    24.8185  -16.4805
            10  C8x C    26.0807  -14.3068
            11  N1b N    24.8185  -12.1331
            12  C1y C    23.5564  -17.1817
            13  C8x C    20.9620  -17.1115
            14  C8x C    19.7700  -14.9379
            15  C8x C    26.0105  -17.1817
            16  C8x C    27.3428  -15.0781
            17  C1a C    26.0105  -12.9044
            18  C8x C    19.7700  -16.4103
            19  C8x C    27.3428  -16.4805
            20  X   Cl   31.0100  -15.7500
BOND        22
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 2
            15   11  17 1
            16   13  18 1
            17   15  19 2
            18    9  12 1
            19   14  18 2
            20   16  19 1
            21    2  12 1
            22    1   3 1
///
ENTRY       D03090                      Drug
NAME        Benzodepa (USAN/INN)
FORMULA     C12H16N3O3P
EXACT_MASS  281.0929
MOL_WEIGHT  281.2475
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
               DG01722  Thiotepa type ethylene imine
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     thiotepa derivative
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 1980-45-6
            PubChem: 17397245
            LigandBox: D03090
            NIKKAJI: J7.835B
ATOM        19
            1   P1a P    25.9513  -16.4270
            2   N1y N    24.5600  -16.4270
            3   N1b N    27.3427  -16.4270
            4   N1y N    25.9513  -15.0357
            5   O3b O    25.9513  -17.8184
            6   C1x C    23.3774  -17.1227
            7   C1x C    23.3774  -15.7313
            8   C1x C    25.2557  -13.7834
            9   C1x C    26.6470  -13.7834
            10  C7a C    28.0014  -17.6371
            11  O7a O    29.3772  -17.6720
            12  O6a O    27.2596  -18.8503
            13  C1b C    30.1121  -16.4707
            14  C8y C    31.5394  -16.4370
            15  C8x C    32.2815  -17.6557
            16  C8x C    33.6811  -17.6230
            17  C8x C    34.3526  -16.3946
            18  C8x C    33.6105  -15.1758
            19  C8x C    32.2109  -15.2085
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 1
            9     6   7 1
            10    8   9 1
            11    3  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D03091            Crude     Drug
NAME        Benzoin (JP18/USP);
            Benzoin tincture;
            Anxixang (TN)
COMPONENT   Benzoic acid [CPD:C00180], Cinnamic acid [CPD:C10438], Vanillin [CPD:C00755], Sumaresinol [CPD:C17070], Siaresinol [CPD:C17067], Coniferyl alcohol [CPD:C00590]
SOURCE      Styrax benzoin [TAX:153524]
REMARK      Therapeutic category: 5100 7150 7319
            Product: D03091<JP>
EFFICACY    Antiseptic, Protectant (topical), Pharmaceutic aid (emulsifying)
COMMENT     Styracaceae (storax family) Styrax benzoin resin
            Major component: Benzoic acid [CPD:C00180]
DBLINKS     PubChem: 17397246
///
ENTRY       D03092                      Drug
NAME        Benzoxiquine (USAN/INN);
            Dioxyline (TN)
FORMULA     C16H11NO2
EXACT_MASS  249.079
MOL_WEIGHT  249.264
EFFICACY    Disinfectant
COMMENT     Quinoline derivative
DBLINKS     CAS: 86-75-9
            PubChem: 17397247
            LigandBox: D03092
            NIKKAJI: J4.264A
ATOM        19
            1   C8x C    24.0100  -19.0400
            2   C8x C    24.0100  -17.6400
            3   N5x N    22.8200  -16.9400
            4   C8y C    21.5600  -17.6400
            5   C8y C    21.5600  -19.0400
            6   C8x C    22.8200  -19.7400
            7   C8y C    20.3700  -16.9400
            8   C8x C    19.1800  -17.6400
            9   C8x C    19.1800  -19.0400
            10  C8x C    20.3700  -19.7400
            11  O7a O    20.3700  -15.5400
            12  C7a C    19.1800  -14.8400
            13  O6a O    17.9900  -15.5400
            14  C8y C    19.1800  -13.4400
            15  C8x C    17.9900  -12.6700
            16  C8x C    17.9900  -11.2700
            17  C8x C    19.2500  -10.6400
            18  C8x C    20.4400  -11.3400
            19  C8x C    20.4400  -12.7400
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D03093                      Drug
NAME        Benzoyl peroxide (JAN/USP);
            Bepio (TN)
FORMULA     C14H10O4
EXACT_MASS  242.0579
MOL_WEIGHT  242.2268
REMARK      Same as: C19346
            Therapeutic category: 2699
            ATC code: D10AE01
            Product: D03093<JP/US>
            Product (mixture): D10602<JP/US> D10792<JP/US> D11646<US> D12338<US>
EFFICACY    Anti-acne, Keratolytic
  DISEASE   Acne vulgaris [DS:H01445]
DBLINKS     CAS: 94-36-0
            PubChem: 17397248
            ChEBI: 82405
            LigandBox: D03093
            NIKKAJI: J2.843F
ATOM        18
            1   O7a O    24.7586  -14.9811
            2   C7a C    23.5472  -14.2789
            3   C8y C    22.3357  -14.9811
            4   C8x C    21.1185  -14.2789
            5   C8x C    22.3357  -16.3798
            6   C8x C    19.9071  -14.9811
            7   C8x C    21.1185  -17.0821
            8   C8x C    19.9071  -16.3798
            9   O7a O    25.9887  -14.2735
            10  C7a C    27.1887  -14.9691
            11  C8y C    27.1865  -16.3797
            12  C8x C    25.9531  -17.0895
            13  C8x C    25.9512  -18.4895
            14  C8x C    27.1626  -19.1912
            15  C8x C    28.3960  -18.4814
            16  C8x C    28.3979  -17.0814
            17  O6a O    23.5472  -12.8803
            18  O6a O    28.3759  -14.2861
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 2
            19   10  18 2
///
ENTRY       D03094                      Drug
NAME        Benzoylpas calcium (USAN);
            Benzoylpas calcium pentahydrate
FORMULA     (C14H10NO4)2. 5H2O. Ca
EXACT_MASS  642.1374
MOL_WEIGHT  642.6214
EFFICACY    Antibacterial (tuberculostatic)
DBLINKS     CAS: 5631-00-5
            PubChem: 17397249
            LigandBox: D03094
            NIKKAJI: J244.721E
ATOM        44
            1   Z   Ca   20.4728   -5.3825 #2+
            2   O0  O    21.4098   -8.4638
            3   C8x C     4.9000   -4.9000
            4   C8x C     4.9000   -6.3000
            5   C8x C     6.1124   -7.0000
            6   C8y C     7.3249   -6.3000
            7   C8x C     7.3249   -4.9000
            8   C8x C     6.1124   -4.2000
            9   C5a C     8.5560   -7.0110
            10  N1b N     9.7612   -6.3153
            11  O5a O     8.5557   -8.3999
            12  C8y C    10.9435   -6.9981
            13  C8x C    10.9434   -8.3998
            14  C8x C    12.1558   -9.0999
            15  C8y C    13.3683   -8.4000
            16  C8y C    13.3684   -6.9983
            17  C8x C    12.1560   -6.2982
            18  O1a O    14.5814   -6.2982
            19  C6a C    14.5819   -9.1009
            20  O6a O    15.7782   -8.4101 #-
            21  O6a O    14.5819  -10.4998
            22  O0  O    21.4098   -8.4638
            23  O0  O    21.4098   -8.4638
            24  O0  O    21.4098   -8.4638
            25  O0  O    21.4098   -8.4638
            26  C8x C     4.9000   -4.9000
            27  C8x C     4.9000   -6.3000
            28  C8x C     6.1124   -7.0000
            29  C8y C     7.3249   -6.3000
            30  C8x C     7.3249   -4.9000
            31  C8x C     6.1124   -4.2000
            32  C5a C     8.5560   -7.0110
            33  N1b N     9.7612   -6.3153
            34  C8y C    10.9435   -6.9981
            35  C8x C    10.9434   -8.3998
            36  C8x C    12.1558   -9.0999
            37  C8y C    13.3683   -8.4000
            38  C8y C    13.3684   -6.9983
            39  C8x C    12.1560   -6.2982
            40  O1a O    14.5814   -6.2982
            41  C6a C    14.5819   -9.1009
            42  O6a O    15.7782   -8.4101 #-
            43  O6a O    14.5819  -10.4998
            44  O5a O     8.5557   -8.3999
BOND        40
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9     9  11 2
            10   10  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   12  17 1
            17   16  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   26  27 2
            22   27  28 1
            23   28  29 2
            24   29  30 1
            25   30  31 2
            26   26  31 1
            27   29  32 1
            28   32  33 1
            29   32  44 2
            30   33  34 1
            31   34  35 2
            32   35  36 1
            33   36  37 2
            34   37  38 1
            35   38  39 2
            36   34  39 1
            37   38  40 1
            38   37  41 1
            39   41  42 1
            40   41  43 2
BRACKET     1    19.3900   -9.3100   19.3900   -7.7000
            1    21.9800   -7.7000   21.9800   -9.3100
            1  5
  ORIGINAL  1    2
  REPEAT    1   22  23  24  25
            2     4.6900  -10.9200    4.6900   -3.5000
            2    16.8000   -3.5000   16.8000  -10.9200
            2  2
  ORIGINAL  2    3   4   5   6   7   8   9  10  12  13  14  15  16  17  18  19
            2   20  21  11
  REPEAT    2   26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
            2   42  43  44
///
ENTRY       D03095                      Drug
NAME        Benzylpenicilloyl polylysine (USP);
            Pre-pen (TN)
FORMULA     C16H18N2O4S. (C6H14N2O2)x
REMARK      Product: D03095<US>
EFFICACY    Diagnostic aid (penicillin sensitivity)
COMMENT     Detect immunoglobulin E antibodies in people with a history of penicillin allergy
TARGET      FCER1A [HSA:2205] [KO:K08089]
            FCER1G [HSA:2207] [KO:K07983]
DBLINKS     PubChem: 17397250
            ChEBI: 59297
            LigandBox: D03095
ATOM        33
            1   C1c C    31.9650  -16.5560
            2   C1b C    33.1802  -15.8782
            3   C6a C    30.8141  -15.8081
            4   N1a N    32.0059  -17.9640
            5   C1b C    34.3897  -16.5911
            6   O6a O    29.5871  -16.4918
            7   O6a O    30.8140  -14.4057
            8   C1b C    35.6169  -15.9073
            9   C1b C    36.8264  -16.6262
            10  N1a N    38.0533  -15.9424
            11  C1y C    21.6100  -14.7326
            12  C5x C    21.6100  -16.1374
            13  N1y N    23.0149  -16.1374
            14  C1y C    23.0149  -14.7326
            15  C1y C    24.3494  -16.5588
            16  C1z C    25.1922  -15.4349
            17  S2x S    24.3494  -14.3110
            18  C1a C    26.1757  -16.4183
            19  C1a C    26.1757  -14.4515
            20  C6a C    24.8411  -17.8933
            21  O6a O    26.2458  -17.8933
            22  O6a O    23.9981  -19.0171
            23  N1b N    20.4159  -14.0301
            24  C5a C    19.2218  -14.7326
            25  O5x O    20.4159  -16.8397
            26  O5a O    19.2218  -16.1374
            27  C1b C    18.0023  -14.0350
            28  C8y C    16.8099  -14.7303
            29  C8x C    15.5963  -14.0296
            30  C8x C    14.3828  -14.7303
            31  C8x C    14.3828  -16.1315
            32  C8x C    15.5963  -16.8321
            33  C8x C    16.8099  -16.1315
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   14  17 1
            18   16  18 1
            19   16  19 1
            20   15  20 1 #Down
            21   20  21 1
            22   20  22 2
            23   11  23 1 #Up
            24   23  24 1
            25   12  25 2
            26   24  26 2
            27   24  27 1
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   28  33 1
BRACKET     1    28.3500  -18.7600   28.3500  -13.5100
            1    39.6200  -13.5100   39.6200  -18.7600
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10
  REPEAT    1 
///
ENTRY       D03096                      Drug
NAME        Beractant (USAN);
            Survanta (TN)
REMARK      Product: D03096<US>
EFFICACY    Pulmonary surfactant
COMMENT     prevention and treatment of Respiratory distress syndrome (RDS) in premature infant
DBLINKS     CAS: 108778-82-1
            PubChem: 17397251
///
ENTRY       D03097                      Drug
NAME        Berefrine (USAN/INN)
FORMULA     C14H21NO2
EXACT_MASS  235.1572
MOL_WEIGHT  235.322
EFFICACY    Mydriatic
DBLINKS     CAS: 105567-83-7
            PubChem: 17397252
            LigandBox: D03097
            NIKKAJI: J555.150A
ATOM        17
            1   C8y C    11.1300  -26.7400
            2   C8x C    11.1300  -28.1400
            3   C8x C    12.3200  -28.8400
            4   C8x C    13.5800  -28.1400
            5   C8y C    13.5800  -26.7400
            6   C8x C    12.3200  -26.0400
            7   C1y C    14.7700  -26.0400
            8   C1x C    15.8900  -26.8100
            9   N1y N    17.0100  -25.9700
            10  C1y C    16.5900  -24.7100
            11  O2x O    15.1900  -24.7100
            12  C1a C    18.2000  -26.6700
            13  O1a O     9.9400  -26.0400
            14  C1d C    17.7800  -24.0100
            15  C1a C    18.9700  -24.7100
            16  C1a C    17.7800  -22.6100
            17  C1a C    18.9700  -23.3100
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    9  12 1
            14    1  13 1
            15   14  15 1
            16   14  10 1
            17   14  16 1
            18   14  17 1
///
ENTRY       D03098                      Drug
NAME        Berythromycin (USAN/INN);
            Erythromycin B
FORMULA     C37H67NO12
EXACT_MASS  717.4663
MOL_WEIGHT  717.9274
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C06653
            ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Amebicide, Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 527-75-3
            PubChem: 17397253
            ChEBI: 28196
            PDB-CCD: ERB
            LigandBox: D03098
            NIKKAJI: J69H
ATOM        50
            1   C1y C    28.5600  -15.6100
            2   C1y C    27.3000  -16.3100
            3   O2a O    29.8200  -16.3100
            4   C1z C    28.5600  -14.2100
            5   C1y C    27.3000  -17.7800
            6   C1a C    26.3200  -15.3300
            7   C1y C    31.0100  -15.6100
            8   C1x C    27.3000  -13.4400
            9   O1a O    28.7700  -12.7400
            10  C1y C    26.1100  -18.4800
            11  C1y C    31.7100  -16.8700
            12  O2x O    31.7100  -14.4200
            13  C1y C    27.3000  -12.0400
            14  C7x C    24.8500  -17.7800
            15  C1a C    26.1100  -19.9500
            16  C1y C    33.1100  -16.8700
            17  O1a O    30.9400  -17.9900
            18  C1y C    33.1100  -14.4200
            19  C5x C    26.1100  -11.3400
            20  C1a C    28.5600  -11.3400
            21  O7x O    24.8500  -16.3100
            22  O6a O    24.0100  -18.3400
            23  C1x C    33.8100  -15.6100
            24  N1c N    34.2300  -17.8500
            25  C1a C    33.8100  -13.1600
            26  C1y C    24.8500  -12.0400
            27  O5x O    26.1100   -9.8700
            28  C1y C    23.5900  -15.6100
            29  C1a C    35.3500  -17.1500
            30  C1a C    35.4200  -18.6200
            31  C1y C    24.8500  -13.4400
            32  C1a C    23.5900  -11.3400
            33  C1y C    23.5900  -14.2100
            34  C1b C    22.3300  -16.3100
            35  O1a O    26.1100  -14.1400
            36  C1a C    22.4000  -13.3700
            37  C1a C    22.3300  -17.7800
            38  C1a C    29.6100  -14.6300
            39  O2a O    28.0000  -18.9700
            40  C1y C    29.1900  -19.6700
            41  C1x C    29.1900  -21.0000
            42  O2x O    30.3800  -18.9700
            43  C1z C    30.3100  -21.7000
            44  C1y C    31.5000  -19.6700
            45  C1y C    31.5000  -21.0000
            46  C1a C    32.6900  -18.9700
            47  O1a O    32.6900  -21.5600
            48  O2a O    30.3100  -23.1000
            49  C1a C    31.5000  -23.8000
            50  C1a C    31.5700  -22.4000
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   16  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 2
            27   21  28 1
            28   24  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 1 #Down
            34   31  35 1 #Up
            35   33  36 1 #Down
            36   34  37 1
            37   18  23 1
            38   31  33 1
            39    4  38 1 #Down
            40    5  39 1 #Down
            41   40  41 1
            42   40  42 1
            43   41  43 1
            44   42  44 1
            45   43  45 1
            46   44  46 1 #Up
            47   45  47 1 #Down
            48   44  45 1
            49   43  48 1 #Down
            50   48  49 1
            51   43  50 1
            52   40  39 1 #Down
///
ENTRY       D03099                      Drug
NAME        Besipirdine hydrochloride (USAN)
FORMULA     C16H17N3. HCl
EXACT_MASS  287.1189
MOL_WEIGHT  287.7872
EFFICACY    Dementia therapeutic agent
COMMENT     Alzheimer's disease treatment (cognition enhancer)
DBLINKS     CAS: 130953-69-4
            PubChem: 17397254
            LigandBox: D03099
            NIKKAJI: J691.634A
ATOM        20
            1   C8x C    25.4882  -19.3923
            2   C8x C    25.4882  -20.7982
            3   N5x N    26.7056  -21.5011
            4   C8x C    27.9232  -20.7982
            5   C8x C    27.9232  -19.3923
            6   C8y C    26.7056  -18.6894
            7   N1c N    26.7056  -17.2837
            8   N4y N    25.4713  -16.5709
            9   C1b C    27.9062  -16.5904
            10  C1b C    29.0984  -17.2787
            11  C1a C    30.2948  -16.5878
            12  C8x C    25.4713  -15.1709
            13  C8x C    24.1398  -14.7382
            14  C8y C    23.3169  -15.8709
            15  C8y C    24.1398  -17.0035
            16  C8x C    21.9246  -16.0172
            17  C8x C    21.3551  -17.2962
            18  C8x C    22.1780  -18.4288
            19  C8x C    23.5704  -18.2824
            20  X   Cl   33.2907  -18.9705
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16    8  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
///
ENTRY       D03100                      Drug
NAME        Besonprodil (USAN)
FORMULA     C21H23FN2O3S
EXACT_MASS  402.1413
MOL_WEIGHT  402.4823
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Antiparkinsonian, NMDA 2B receptor antagonist
COMMENT     Treatment of Parkinson's disease
TARGET      GRIN2B (NMDAR2B) [HSA:2904] [KO:K05210]
INTERACTION  
DBLINKS     CAS: 253450-09-8
            PubChem: 17397255
            LigandBox: D03100
ATOM        28
            1   C8x C    30.7300  -14.6300
            2   C8y C    30.7300  -16.0300
            3   C8x C    31.9900  -16.7300
            4   C8y C    33.2500  -16.0300
            5   C8y C    33.2500  -14.6300
            6   C8x C    31.9900  -13.8600
            7   O7x O    34.5800  -16.4500
            8   C8y C    35.3500  -15.3300
            9   N4x N    34.5800  -14.1400
            10  O6a O    36.7500  -15.3300
            11  S4a S    29.5400  -16.6600
            12  C1b C    28.3500  -16.0300
            13  O3c O    29.5400  -18.1300
            14  C1b C    27.1600  -16.6600
            15  N1y N    25.9700  -16.0300
            16  C1x C    24.7800  -16.6600
            17  C1x C    23.5900  -15.9600
            18  C1y C    23.5900  -14.5600
            19  C1x C    24.7800  -13.8600
            20  C1x C    25.9700  -14.5600
            21  C1b C    22.3300  -13.8600
            22  C8y C    21.1400  -14.5600
            23  C8x C    21.1400  -16.0300
            24  C8x C    19.8800  -16.6600
            25  C8y C    18.6900  -15.9600
            26  C8x C    18.6900  -14.5600
            27  C8x C    19.8800  -13.8600
            28  X   F    17.5000  -16.6600
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
///
ENTRY       D03101                      Drug
NAME        beta Carotene (USP);
            Betacarotene (INN);
            Solatene (TN)
FORMULA     C40H56
EXACT_MASS  536.4382
MOL_WEIGHT  536.8726
REMARK      Same as: C02094
            ATC code: A11CA02 D02BB01
EFFICACY    Ultraviolet screen
INTERACTION  
DBLINKS     CAS: 7235-40-7
            PubChem: 17397256
            ChEBI: 17579
            PDB-CCD: BCR
            LigandBox: D03101
            NIKKAJI: J3.095C
ATOM        40
            1   C1x C     7.2100  -18.3400
            2   C1x C     7.2100  -19.7400
            3   C1x C     8.4224  -20.4400
            4   C2y C     9.6349  -19.7400
            5   C2y C     9.6349  -18.3400
            6   C1z C     8.4224  -17.6400
            7   C2b C    10.8660  -17.6290
            8   C2b C    12.0712  -18.3247
            9   C2c C    13.2535  -17.6419
            10  C2b C    14.4475  -18.3312
            11  C2b C    15.6354  -17.6452
            12  C2b C    16.8265  -18.3329
            13  C2c C    18.0159  -17.6461
            14  C2b C    19.2062  -18.3334
            15  C2b C    20.3961  -17.6463
            16  C2b C    21.5862  -18.3335
            17  C2b C    22.7761  -17.6464
            18  C2c C    23.9662  -18.3335
            19  C2b C    25.1561  -17.6464
            20  C2b C    26.3462  -18.3335
            21  C2b C    27.5361  -17.6464
            22  C2c C    28.7262  -18.3335
            23  C2b C    29.9161  -17.6464
            24  C2b C    31.1062  -18.3335
            25  C2y C    32.2961  -17.6464
            26  C1z C    33.4862  -18.3335
            27  C1x C    34.6986  -17.6335
            28  C1x C    34.6987  -16.2335
            29  C1x C    33.5086  -15.5464
            30  C2y C    32.2961  -16.2464
            31  C1a C    13.2535  -16.2402
            32  C1a C     9.1224  -16.4276
            33  C1a C     7.4325  -16.6501
            34  C1a C    10.8660  -20.4510
            35  C1a C    18.0160  -16.2402
            36  C1a C    23.9663  -19.7398
            37  C1a C    28.7263  -19.7398
            38  C1a C    31.0614  -15.5333
            39  C1a C    32.7862  -19.5459
            40  C1a C    34.1862  -19.5459
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 2
            32    9  31 1
            33    6  32 1
            34    6  33 1
            35    4  34 1
            36   13  35 1
            37   18  36 1
            38   22  37 1
            39   30  38 1
            40   26  39 1
            41   26  40 1
///
ENTRY       D03102                      Drug
NAME        Betahistine hydrochloride (USP);
            Serc (TN)
FORMULA     C8H12N2. 2HCl
EXACT_MASS  208.0534
MOL_WEIGHT  209.1162
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01556  Histamine receptor H3 antagonist
REMARK      ATC code: N07CA01
            Chemical structure group: DG01004
            Product (DG01004): D01592<JP>
EFFICACY    Antivertigo, Vasodilator, Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
            HRH3 [HSA:11255] [KO:K04151]
INTERACTION  
DBLINKS     CAS: 5579-84-0
            PubChem: 17397257
            LigandBox: D03102
            NIKKAJI: J237.560E
ATOM        12
            1   C8x C    25.5193  -14.6975
            2   C8x C    25.5193  -13.2961
            3   N5x N    24.3027  -12.5954
            4   C8y C    23.0933  -13.2961
            5   C8x C    23.0933  -14.6975
            6   C8x C    24.3027  -15.3982
            7   C1b C    21.8884  -12.6023
            8   C1b C    20.6781  -13.3030
            9   N1b N    19.4678  -12.6095
            10  C1a C    18.2575  -13.3102
            11  X   Cl   28.9800  -13.9300
            12  X   Cl   28.9800  -13.9300
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
BRACKET     1    27.3700  -14.6300   27.3700  -13.0900
            1    29.8200  -13.0900   29.8200  -14.6300
            1  2
  ORIGINAL  1   11
  REPEAT    1   12
///
ENTRY       D03103                      Drug
NAME        Betaine hydrochloride (USP);
            Cystdane (TN)
FORMULA     C5H12NO2. Cl
EXACT_MASS  153.0557
MOL_WEIGHT  153.6073
REMARK      ATC code: A09AB02 A16AA06
            Chemical structure group: DG00145
            Product (DG00145): D07523<JP/US>
EFFICACY    Replenisher (electrolyte)
DBLINKS     CAS: 590-46-5
            PubChem: 17397258
            LigandBox: D03103
            NIKKAJI: J98.198B
ATOM        9
            1   N1d N    24.7260  -18.2587 #+
            2   C1b C    25.9349  -18.9619
            3   C1a C    23.5115  -18.9619
            4   C1a C    24.7260  -16.8583
            5   C6a C    27.1494  -18.2587
            6   O6a O    27.1494  -16.8583
            7   O6a O    28.3580  -18.9619
            8   C1a C    24.7260  -19.6587
            9   X   Cl   31.2902  -18.9001 #-
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1
///
ENTRY       D03104                      Drug
NAME        Betamicin sulfate (USAN)
FORMULA     C19H38N4O10. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 43169-50-2
            PubChem: 17397259
            LigandBox: D03104
ATOM        38
            1   C1x C    18.6255  -18.7691
            2   C1z C    18.6255  -20.1697
            3   C1y C    19.8161  -20.8701
            4   C1y C    21.0767  -20.1697
            5   C1y C    21.0767  -18.7691
            6   O2x O    19.8161  -18.0688
            7   O2a O    22.2673  -18.0688
            8   C1y C    23.4578  -17.3684
            9   C1y C    24.6484  -18.0688
            10  C1x C    25.9090  -17.3684
            11  C1y C    25.9090  -15.9678
            12  C1y C    24.6484  -15.2675
            13  C1y C    23.4578  -15.9678
            14  O2a O    24.6484  -13.8668
            15  C1y C    25.8389  -13.1665
            16  O1a O    17.4350  -20.7301
            17  N1b N    19.8161  -22.2708
            18  O1a O    22.2673  -20.8701
            19  N1a N    24.6484  -19.4694
            20  O2x O    27.0996  -13.8668
            21  C1y C    28.2901  -13.1665
            22  C1y C    28.2901  -11.7658
            23  C1y C    27.0295  -11.0655
            24  C1y C    25.8389  -11.7658
            25  C1b C    29.5507  -13.8668
            26  N1a N    29.5507  -15.2675
            27  O1a O    29.4807  -10.9955
            28  O1a O    27.0295   -9.6649
            29  O1a O    24.6484  -11.0655
            30  N1a N    27.0295  -15.2675
            31  O1a O    22.2673  -15.2675
            32  C1a C    18.6035  -22.9708
            33  C1a C    18.6255  -21.5697
            34  S4a S    36.7641  -16.6681
            35  O1d O    36.7641  -18.0688
            36  O1d O    36.7641  -15.2675
            37  O1d O    38.1647  -16.6681
            38  O1d O    35.3634  -16.6681
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19    4  18 1 #Down
            20    9  19 1 #Up
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   15  24 1
            27   21  25 1 #Up
            28   25  26 1
            29   22  27 1 #Down
            30   23  28 1 #Up
            31   24  29 1 #Down
            32   11  30 1 #Up
            33   13  31 1 #Up
            34   17  32 1
            35    2  33 1 #Down
            36   34  35 2
            37   34  36 2
            38   34  37 1
            39   34  38 1
BRACKET     1    33.8100  -18.7600   33.8100  -14.2800
            1    39.5500  -14.2800   39.5500  -18.7600
            1  x
  ORIGINAL  1   34  35  36  37  38
  REPEAT    1 
///
ENTRY       D03105                      Drug
NAME        Betiatide (USAN)
FORMULA     C15H17N3O6S
EXACT_MASS  367.0838
MOL_WEIGHT  367.377
REMARK      Product: D03105<US>
EFFICACY    Diagnostic aid
DBLINKS     CAS: 103725-47-9
            PubChem: 17397260
            LigandBox: D03105
ATOM        25
            1   C8x C    33.2500  -16.7300
            2   C8x C    33.2500  -18.1300
            3   C8x C    32.0600  -18.8300
            4   C8x C    30.8000  -18.1300
            5   C8y C    30.8000  -16.7300
            6   C8x C    32.0600  -16.0300
            7   C5a C    29.6100  -16.0300
            8   S2a S    28.4200  -16.7300
            9   O5a O    29.6100  -14.6300
            10  C1b C    27.2300  -16.0300
            11  C5a C    26.0400  -16.7300
            12  N1b N    24.8500  -16.0300
            13  C1b C    23.6600  -16.7300
            14  C5a C    22.4700  -16.0300
            15  N1b N    21.2100  -16.7300
            16  C1b C    20.0200  -16.0300
            17  C5a C    18.8300  -16.7300
            18  N1b N    17.5700  -16.0300
            19  C1b C    16.3800  -16.7300
            20  C6a C    15.1900  -16.0300
            21  O6a O    13.9300  -16.7300
            22  O5a O    26.0400  -18.1300
            23  O5a O    22.4700  -14.6300
            24  O5a O    18.8300  -18.1300
            25  O6a O    15.1900  -14.6300
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   11  22 2
            23   14  23 2
            24   17  24 2
            25   20  25 2
///
ENTRY       D03106                      Drug
NAME        Bexarotene (JAN/USAN/INN);
            Targretin (TN)
FORMULA     C24H28O2
EXACT_MASS  348.2089
MOL_WEIGHT  348.4779
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Therapeutic category: 4291
            ATC code: L01XF03
            Product: D03106<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Cutaneous T-cell lymphoma [DS:H01463]
TARGET      NR2B (RXR) [HSA:6256 6257 6258] [KO:K08524 K08525 K08526]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 153559-49-0
            PubChem: 17397261
            ChEBI: 50859
            PDB-CCD: 9RA
            LigandBox: D03106
            NIKKAJI: J612.549B
ATOM        26
            1   C8y C    14.9800  -16.8700
            2   C8y C    14.9800  -15.4700
            3   C1z C    13.7900  -14.7700
            4   C1x C    12.6000  -15.4700
            5   C1x C    12.6000  -16.8700
            6   C1z C    13.7900  -17.5700
            7   C8x C    16.2400  -17.5700
            8   C8y C    17.4300  -16.8700
            9   C8y C    17.4300  -15.4700
            10  C8x C    16.2400  -14.7700
            11  C2c C    18.6200  -17.5700
            12  C8y C    19.8800  -16.8700
            13  C1a C    12.8100  -18.5500
            14  C1a C    14.7700  -18.5500
            15  C1a C    14.8400  -13.7900
            16  C1a C    12.8100  -13.7900
            17  C2a C    18.6200  -18.9700
            18  C1a C    18.6200  -14.7700
            19  C8x C    21.0700  -17.5700
            20  C8x C    22.2600  -16.8700
            21  C8y C    22.2600  -15.4700
            22  C8x C    21.0700  -14.7700
            23  C8x C    19.8800  -15.4700
            24  C6a C    23.4500  -14.7700
            25  O6a O    24.7100  -15.5400
            26  O6a O    23.4500  -13.4400
BOND        28
            1    11  12 1
            2     1   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   2 1
            7     5   6 1
            8     6   1 1
            9     1   2 2
            10    6  13 1
            11    2   3 1
            12    6  14 1
            13    3   4 1
            14    3  15 1
            15    4   5 1
            16    3  16 1
            17    8  11 1
            18   11  17 2
            19    9  18 1
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
///
ENTRY       D03107                      Drug
NAME        Bexlosteride (USAN/INN)
FORMULA     C14H16ClNO
EXACT_MASS  249.092
MOL_WEIGHT  249.7359
EFFICACY    Antineoplastic, 5alpha-Reductase inhibitor
COMMENT     Treatment of prostate cancer
TARGET      SRD5A1 [HSA:6715] [KO:K12343]
DBLINKS     CAS: 148905-78-6
            PubChem: 17397262
            LigandBox: D03107
ATOM        17
            1   C1y C    21.2100  -14.5600
            2   C1y C    22.4700  -15.2600
            3   C1x C    21.2100  -13.0900
            4   C8y C    23.6600  -14.5600
            5   C1x C    22.4700  -12.4600
            6   C8y C    23.6600  -13.1600
            7   C8x C    24.9200  -15.2600
            8   C8x C    24.9200  -12.4600
            9   C8x C    26.1100  -14.5600
            10  C8y C    26.1100  -13.1600
            11  X   Cl   27.3000  -12.4600
            12  N1y N    20.0200  -15.2600
            13  C5x C    20.0200  -16.6600
            14  C1x C    21.2800  -17.3600
            15  C1x C    22.4700  -16.6600
            16  C1a C    18.7600  -14.6300
            17  O5x O    18.8300  -17.4300
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     4   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10    5   6 1
            11    9  10 1
            12   10  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    2  15 1
            18   12  16 1
            19   13  17 2
///
ENTRY       D03108                      Drug
NAME        Bialamicol hydrochloride (USAN);
            Camoform hydrochloride (TN)
FORMULA     C28H40N2O2. 2HCl
EXACT_MASS  508.2623
MOL_WEIGHT  509.5513
EFFICACY    Amebicide
DBLINKS     CAS: 3624-96-2
            PubChem: 17397263
            LigandBox: D03108
ATOM        34
            1   C8x C    25.0043  -18.5214
            2   C8x C    23.7606  -16.4335
            3   C8x C    26.1714  -14.9976
            4   C8x C    27.4151  -17.0855
            5   C8y C    24.9852  -17.1186
            6   C8y C    26.1906  -16.4006
            7   C8y C    23.7988  -19.2394
            8   C8y C    22.5552  -17.1515
            9   C8y C    27.3770  -14.2796
            10  C8y C    28.6205  -16.3676
            11  C8y C    22.5743  -18.5545
            12  C8y C    28.6015  -14.9646
            13  O1a O    21.3690  -19.2724
            14  O1a O    29.8068  -14.2466
            15  C1b C    23.8177  -20.6421
            16  C1b C    21.3308  -16.4666
            17  C1b C    27.3578  -12.8768
            18  C1b C    29.8450  -17.0525
            19  N1c N    20.1137  -17.1915
            20  N1c N    28.5507  -12.1664
            21  C1b C    18.8991  -16.5119
            22  C1b C    20.0625  -18.5861
            23  C1a C    18.8573  -19.3067
            24  C1a C    17.6849  -17.2352
            25  C1b C    29.7597  -12.8422
            26  C1b C    28.5311  -10.7290
            27  C1a C    29.7502  -10.0027
            28  C1a C    30.9558  -12.1293
            29  C2b C    22.6114  -21.2811
            30  C2a C    22.6308  -22.6548
            31  C2b C    31.0302  -16.3459
            32  C2a C    32.2337  -17.0187
            33  X   Cl   38.5239  -17.7915
            34  X   Cl   38.5239  -17.7915
BOND        33
            1     1   5 2
            2     1   7 1
            3     2   5 1
            4     2   8 2
            5     3   6 2
            6     3   9 1
            7     4   6 1
            8     4  10 2
            9     5   6 1
            10    7  11 2
            11    7  15 1
            12    8  11 1
            13    8  16 1
            14    9  12 2
            15    9  17 1
            16   10  12 1
            17   10  18 1
            18   11  13 1
            19   12  14 1
            20   16  19 1
            21   17  20 1
            22   19  21 1
            23   19  22 1
            24   22  23 1
            25   21  24 1
            26   20  25 1
            27   20  26 1
            28   26  27 1
            29   25  28 1
            30   15  29 1
            31   29  30 2
            32   18  31 1
            33   31  32 2
BRACKET     1    36.8900  -18.4800   36.8900  -16.9400
            1    39.3400  -16.9400   39.3400  -18.4800
            1  2
  ORIGINAL  1   33
  REPEAT    1   34
///
ENTRY       D03109                      Drug
NAME        Bibapcitide (USAN/INN)
FORMULA     C112H162N36O43S10
EXACT_MASS  3018.8804
MOL_WEIGHT  3021.3501
EFFICACY    Diagnostic aid
COMMENT     Radionuclide carrier
DBLINKS     CAS: 153507-46-1
            PubChem: 17397264
///
ENTRY       D03110                      Drug
NAME        Bicifadine hydrochloride (USAN)
FORMULA     C12H15N. HCl
EXACT_MASS  209.0971
MOL_WEIGHT  209.7151
EFFICACY    Analgesic
DBLINKS     CAS: 66504-75-4
            PubChem: 17397265
            LigandBox: D03110
ATOM        14
            1   C1x C     6.9300  -12.3200
            2   C1y C     6.9300  -13.7200
            3   C1x C     8.1424  -14.4200
            4   C1z C     9.3549  -13.7200
            5   C1x C     9.3549  -12.3200
            6   N1x N     8.1424  -11.6200
            7   C8y C    10.5860  -14.4310
            8   C8x C    10.5857  -15.8199
            9   C8x C    11.7980  -16.5202
            10  C8y C    13.0106  -15.8205
            11  C8x C    13.0109  -14.4316
            12  C8x C    11.7986  -13.7313
            13  C1a C    14.2297  -16.5247
            14  X   Cl   17.2200  -15.6100
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    2   4 1
///
ENTRY       D03111                      Drug
NAME        Biciromab (USAN/INN);
            Fibriscint (TN)
EFFICACY    Diagnostic aid, Antifibrin antibody
COMMENT     Monoclonal antibody
TARGET      fibrin
DBLINKS     CAS: 138783-13-8
            PubChem: 17397266
///
ENTRY       D03112                      Drug
NAME        Biclodil hydrochloride (USAN)
FORMULA     C8H8Cl2N4O. HCl
EXACT_MASS  281.9842
MOL_WEIGHT  283.5423
EFFICACY    Antihypertensive, Vasodilator
DBLINKS     CAS: 75564-40-8
            PubChem: 17397267
            LigandBox: D03112
ATOM        16
            1   C8y C    27.3002  -18.2000
            2   C8y C    27.3002  -19.6001
            3   C8x C    28.5126  -20.3001
            4   C8x C    29.7250  -19.6001
            5   C8x C    29.7250  -18.2000
            6   C8y C    28.5126  -17.5000
            7   N1b N    26.0878  -17.5000
            8   C2c C    24.8752  -18.2000
            9   N1b N    23.6628  -17.5000
            10  C5a C    22.4504  -18.2000
            11  N1a N    21.2378  -17.5000
            12  N2a N    24.8752  -19.5999
            13  O5a O    22.4504  -19.6000
            14  X   Cl   28.5126  -16.1002
            15  X   Cl   26.0878  -20.3001
            16  X   Cl   33.5998  -19.2499
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 2
            13   10  13 2
            14    6  14 1
            15    2  15 1
///
ENTRY       D03113                      Drug
NAME        Bidisomide (USAN/INN)
FORMULA     C22H34ClN3O2
EXACT_MASS  407.234
MOL_WEIGHT  407.9773
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 116078-65-0
            PubChem: 17397268
            LigandBox: D03113
            NIKKAJI: J444.068D
ATOM        28
            1   C1c C    22.5877  -17.5426
            2   N1c N    23.7755  -16.8439
            3   C1b C    25.0332  -17.5426
            4   C1b C    26.2211  -16.8439
            5   C1d C    27.4089  -17.5426
            6   C1b C    28.6666  -16.8439
            7   C1b C    29.8545  -17.5426
            8   C8y C    27.4089  -18.9401
            9   C8x C    28.5968  -21.0362
            10  C8y C    28.5968  -19.6388
            11  C8x C    26.1512  -19.6388
            12  C8x C    26.1512  -21.0362
            13  C8x C    27.4089  -21.7350
            14  N1y N    31.0423  -16.8439
            15  C1x C    31.0423  -15.4464
            16  C1x C    32.2302  -17.5426
            17  C1x C    33.4879  -16.8439
            18  C1x C    33.4879  -15.4464
            19  C1x C    32.2302  -14.7477
            20  C5a C    27.4089  -16.1451
            21  C5a C    23.8283  -15.4465
            22  C1a C    22.6226  -14.7700
            23  O5a O    25.0425  -14.7253
            24  C1a C    21.3718  -16.8537
            25  C1a C    22.5990  -18.9401
            26  X   Cl   29.8099  -18.9449
            27  N1a N    28.6333  -15.4378
            28  O5a O    26.2304  -15.4651
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     5   8 1
            8     9  10 2
            9    10   8 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13    9  13 1
            14    7  14 1
            15   15  14 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  19 1
            21    5  20 1
            22    2  21 1
            23   21  22 1
            24   21  23 2
            25    1  24 1
            26    1  25 1
            27   10  26 1
            28   20  27 1
            29   20  28 2
///
ENTRY       D03114                      Drug
NAME        Bimosiamose disodium (USAN)
FORMULA     C46H52O16. 2Na
EXACT_MASS  906.3051
MOL_WEIGHT  906.875
EFFICACY    Anti-inflammatory, pan-Selectin antagonist
COMMENT     Treatment of asthma, organ reperfusion injury in transplant or coronary revascularization, treatment of psoriasis
            pan-selectin
TARGET      SEL [HSA:6401 6402 6403] [KO:K06494 K06495 K06496]
DBLINKS     CAS: 187269-60-9
            PubChem: 17397269
            LigandBox: D03114
ATOM        64
            1   C8x C    27.3183  -12.6854
            2   C8x C    27.3183  -14.0869
            3   C8y C    28.5095  -14.7876
            4   C8x C    29.7709  -14.0869
            5   C8y C    29.7709  -12.6854
            6   C8x C    28.5095  -11.9846
            7   C8y C    28.5095  -16.1891
            8   C8y C    27.3183  -16.8898
            9   C8x C    27.3183  -18.2913
            10  C8x C    28.5095  -18.9920
            11  C8y C    29.7709  -18.2913
            12  C8x C    29.7709  -16.8898
            13  C1b C    30.9621  -11.9846
            14  C6a C    32.1534  -12.6854
            15  O6a O    33.3446  -11.9846 #-
            16  O6a O    32.1534  -14.0869
            17  C1b C    30.9621  -18.9920
            18  C1b C    32.2234  -18.2913
            19  C1b C    33.4147  -18.9920
            20  C1b C    34.6060  -18.2913
            21  C1b C    35.8673  -18.9920
            22  C1b C    37.0586  -18.2913
            23  C8y C    38.2498  -18.9920
            24  C8x C    38.2498  -20.3935
            25  C8y C    39.5111  -21.0943
            26  C8y C    40.7024  -20.3935
            27  C8x C    40.7024  -18.9920
            28  C8x C    39.5111  -18.2913
            29  C8y C    39.5111  -22.4957
            30  C8x C    38.3199  -23.1965
            31  C8y C    38.3199  -24.5980
            32  C8x C    39.5111  -25.2987
            33  C8x C    40.7024  -24.5980
            34  C8x C    40.7024  -23.1965
            35  C1b C    37.0586  -25.2987
            36  C6a C    35.8673  -24.5980
            37  O6a O    34.6060  -25.2987 #-
            38  O6a O    35.8673  -23.1965
            39  O2a O    26.1270  -16.1891
            40  C1y C    24.9358  -16.8898
            41  O2x O    23.7445  -16.1891
            42  C1y C    22.4832  -16.8898
            43  C1y C    22.4832  -18.2913
            44  C1y C    23.6744  -18.9920
            45  C1y C    24.9358  -18.2913
            46  O2a O    41.8937  -21.0943
            47  C1y C    43.0849  -20.3935
            48  O2x O    44.2762  -21.0943
            49  C1y C    45.5375  -20.3935
            50  C1y C    45.5375  -18.9920
            51  C1y C    44.3462  -18.2913
            52  C1y C    43.0849  -18.9920
            53  C1b C    21.2919  -16.1891
            54  O1a O    23.6744  -20.3935
            55  O1a O    26.1270  -18.9920
            56  O1a O    21.2919  -18.9920
            57  O1a O    20.1007  -16.8898
            58  C1b C    46.7288  -21.0943
            59  O1a O    47.9200  -20.3935
            60  O1a O    46.7288  -18.2913
            61  O1a O    44.3462  -16.8898
            62  O1a O    41.8937  -18.2913
            63  Z   Na   35.2366  -11.9846 #+
            64  Z   Na   31.9432  -25.3688 #+
BOND        67
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   31  35 1
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42    8  39 1
            43   40  39 1 #Down
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  45 1
            50   26  46 1
            51   47  46 1 #Down
            52   47  48 1
            53   48  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   47  52 1
            58   42  53 1 #Up
            59   44  54 1 #Up
            60   45  55 1 #Up
            61   43  56 1 #Down
            62   53  57 1
            63   49  58 1 #Up
            64   58  59 1
            65   50  60 1 #Down
            66   51  61 1 #Up
            67   52  62 1 #Up
///
ENTRY       D03115                      Drug
NAME        Fasudil hydrochloride hydrate (JAN);
            Eril-S (TN)
FORMULA     (C14H17N3O2S. HCl)2. H2O
EXACT_MASS  672.1722
MOL_WEIGHT  673.6745
REMARK      Therapeutic category: 2190
            ATC code: C04AX32
            Chemical structure group: DG00293
            Product (DG00293): D03115<JP>
EFFICACY    Vasodilator, Rho-associated kinase inhibitor
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
INTERACTION  
DBLINKS     PubChem: 17397270
            LigandBox: D03115
ATOM        43
            1   O0  O    39.0784  -15.8061
            2   X   Cl   34.5800  -15.6100
            3   C1x C    28.8400  -14.2800
            4   C1x C    28.0000  -13.1600
            5   C1x C    28.3500  -11.8300
            6   N1x N    29.6100  -11.2700
            7   N1y N    30.2400  -14.2800
            8   C1x C    30.8700  -11.9000
            9   C1x C    31.1500  -13.2300
            10  S4a S    30.2400  -15.6800
            11  C8y C    30.2400  -17.0800
            12  O3c O    31.6400  -15.6800
            13  O3c O    28.8400  -15.6800
            14  C8x C    29.0500  -17.7800
            15  C8x C    29.0500  -19.1800
            16  C8x C    30.2400  -19.8800
            17  C8y C    31.4300  -19.1800
            18  C8y C    31.4300  -17.7800
            19  C8x C    32.6900  -19.9500
            20  N5x N    33.8800  -19.2500
            21  C8x C    33.8800  -17.8500
            22  C8x C    32.6900  -17.1500
            23  X   Cl   34.5800  -15.6100
            24  C1x C    28.8400  -14.2800
            25  N1y N    30.2400  -14.2800
            26  C1x C    31.1500  -13.2300
            27  C1x C    30.8700  -11.9000
            28  N1x N    29.6100  -11.2700
            29  C1x C    28.3500  -11.8300
            30  C1x C    28.0000  -13.1600
            31  S4a S    30.2400  -15.6800
            32  C8y C    30.2400  -17.0800
            33  C8x C    29.0500  -17.7800
            34  C8x C    29.0500  -19.1800
            35  C8x C    30.2400  -19.8800
            36  C8y C    31.4300  -19.1800
            37  C8y C    31.4300  -17.7800
            38  C8x C    32.6900  -17.1500
            39  C8x C    33.8800  -17.8500
            40  N5x N    33.8800  -19.2500
            41  C8x C    32.6900  -19.9500
            42  O3c O    31.6400  -15.6800
            43  O3c O    28.8400  -15.6800
BOND        44
            1     5   6 1
            2     3   7 1
            3     6   8 1
            4     4   5 1
            5     7   9 1
            6     3   4 1
            7     8   9 1
            8     7  10 1
            9    10  11 1
            10   10  12 2
            11   10  13 2
            12   11  14 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   11  18 1
            18   17  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   18  22 1
            23   29  28 1
            24   24  25 1
            25   28  27 1
            26   30  29 1
            27   25  26 1
            28   24  30 1
            29   27  26 1
            30   25  31 1
            31   31  32 1
            32   31  42 2
            33   31  43 2
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   32  37 1
            40   36  41 1
            41   41  40 2
            42   40  39 1
            43   39  38 2
            44   37  38 1
BRACKET     1    27.5800  -20.5100   27.5800   -9.8700
            1    35.5600   -9.8700   35.5600  -20.5100
            1  2
  ORIGINAL  1    2   3   7   9   8   6   5   4  10  11  14  15  16  17  18  22
            1   21  20  19  12  13
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39  40  41  42  43
///
ENTRY       D03116                      Drug
NAME        Bindarit (USAN/INN)
FORMULA     C19H20N2O3
EXACT_MASS  324.1474
MOL_WEIGHT  324.3737
EFFICACY    Anti-inflammatory, Antirheumatic, CCL2 inhibitor
TARGET      CCL2 [HSA:6347] [KO:K14624]
DBLINKS     CAS: 130641-38-2
            PubChem: 17397271
            LigandBox: D03116
            NIKKAJI: J561.826F
ATOM        24
            1   C8x C     3.9200  -10.5000
            2   C8x C     3.9200  -11.9000
            3   C8x C     5.1324  -12.6000
            4   C8y C     6.3449  -11.9000
            5   C8y C     6.3449  -10.5000
            6   C8x C     5.1324   -9.8000
            7   C8y C     7.6764  -12.3326
            8   N5x N     8.4993  -11.2000
            9   N4y N     7.6764  -10.0674
            10  C1b C     8.1075   -8.7406
            11  C1b C     8.1075  -13.6594
            12  O2a O     9.5075  -13.6594
            13  C8y C     9.5075   -8.7406
            14  C8x C    10.2147   -9.9655
            15  C8x C    11.6147   -9.9656
            16  C8x C    12.3147   -8.7532
            17  C8x C    11.6076   -7.5283
            18  C8x C    10.2076   -7.5282
            19  C1d C    10.2066  -14.8701
            20  C1a C    10.9066  -16.0825
            21  C6a C    11.4422  -14.1571
            22  C1a C     9.0172  -15.5564
            23  O6a O    12.6229  -14.8393
            24  O6a O    11.4429  -12.7404
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12    7  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   12  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   21  23 1
            26   21  24 2
///
ENTRY       D03117                      Drug
NAME        Binetrakin (USAN/INN)
SEQUENCE    HKCDITLQEI IKTLNSLTEQ KTLCTELTVT DIFAASKNTT EKETFCRAAT VLRQFYSHHE
            KDTRCLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNSCP VKEANQSTLE NFLERLKTIM
            REKYSKCSS
            (Disulfide bridge: 3-127, 24-65, 46-99)
  TYPE      Peptide
EFFICACY    Antineoplastic, Antirheumatic, Immunomodulator
COMMENT     interleukin 4 (IL4) analog [HSA:3565] [KO:K05430]
            Treatment of gastrointestinal carcinoma, rheumatoid arthritis and dendritic cell activation (immunomodulatory activities on B cells, macrophages, eosinophils and other hematopoietic cells)
TARGET      IL4 [HSA:3565] [KO:K05430]
DBLINKS     CAS: 207137-56-2
            PubChem: 17397272
///
ENTRY       D03118                      Drug
NAME        Binfloxacin (USAN/INN)
FORMULA     C19H22FN3O3
EXACT_MASS  359.1645
MOL_WEIGHT  359.3947
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial (veterinary)
COMMENT     Fluoroquinolones
INTERACTION  
DBLINKS     CAS: 108437-28-1
            PubChem: 17397273
            LigandBox: D03118
            NIKKAJI: J456.697A
ATOM        26
            1   C1x C    29.4700  -20.6500
            2   C1y C    28.2800  -19.6000
            3   N1y N    27.6500  -20.6500
            4   C1x C    27.0900  -20.2300
            5   C1x C    26.5300  -21.2800
            6   N1y N    29.4700  -19.6000
            7   C1x C    30.3800  -21.0700
            8   C8y C    33.1100  -18.9000
            9   C8y C    33.1100  -17.5000
            10  C8x C    31.9200  -16.8000
            11  C8y C    30.6600  -17.5000
            12  C8y C    30.6600  -18.9000
            13  C8x C    31.9200  -19.6000
            14  N4y N    34.3000  -19.6000
            15  C8x C    35.5600  -18.9000
            16  C8y C    35.5600  -17.5000
            17  C8y C    34.3000  -16.8000
            18  O5x O    34.3000  -15.4000
            19  C6a C    36.7500  -16.8000
            20  O6a O    37.9400  -17.5000
            21  O6a O    36.7500  -15.4000
            22  C1b C    34.3000  -21.0000
            23  C1a C    33.1100  -21.7000
            24  X   F    29.4534  -16.7900
            25  C1x C    28.2800  -18.2000
            26  C1x C    27.6500  -19.2500
BOND        29
            1     4   5 1
            2     7   1 1
            3     6   2 1
            4     6   7 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    8  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18    9  17 1
            19   17  18 2
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   14  22 1
            24   22  23 1
            25   12   6 1
            26   11  24 1
            27    2  25 1
            28    3  26 1
            29   26  25 1
///
ENTRY       D03119                      Drug
NAME        Biniramycin (USAN/INN)
EFFICACY    Antibacterial
DBLINKS     CAS: 11056-11-4
            PubChem: 17397274
///
ENTRY       D03120                      Drug
NAME        Binodenoson (USAN/INN)
FORMULA     C17H25N7O4
EXACT_MASS  391.1968
MOL_WEIGHT  391.4249
EFFICACY    Vasodilator (coronary), Adenosine A2a receptor agonist
COMMENT     Coronary vasodilator used in the diagnosis of coronary heart disease
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 144348-08-3
            PubChem: 17397275
            LigandBox: D03120
            NIKKAJI: J523.513H
ATOM        28
            1   C1y C    30.1257  -14.8971
            2   O2x O    28.9788  -14.0864
            3   C1y C    27.8581  -14.9255
            4   C1y C    28.3099  -16.2507
            5   C1y C    29.7097  -16.2305
            6   C8y C    32.5500  -15.5400
            7   N5x N    32.5500  -16.9400
            8   C8y C    33.7624  -17.6400
            9   N5x N    34.9749  -16.9400
            10  C8y C    34.9749  -15.5400
            11  C8y C    33.7624  -14.8400
            12  N5x N    33.4713  -13.4706
            13  C8x C    32.0790  -13.3243
            14  N4y N    31.5096  -14.6032
            15  N1a N    36.2060  -14.8290
            16  N1b N    33.7624  -19.0398
            17  C1b C    26.5180  -14.5113
            18  O1a O    27.4988  -17.4018
            19  O1a O    30.5409  -17.3440
            20  O1a O    25.5082  -15.4470
            21  N2b N    34.9580  -19.7302
            22  C2b C    36.1452  -19.0448
            23  C1y C    37.3366  -19.7328
            24  C1x C    37.3366  -21.1397
            25  C1x C    38.5490  -21.8398
            26  C1x C    39.7614  -21.1398
            27  C1x C    39.7614  -19.7328
            28  C1x C    38.5490  -19.0328
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    6  14 1
            16   10  15 1
            17    8  16 1
            18    1  14 1 #Up
            19    3  17 1 #Up
            20    4  18 1 #Down
            21    5  19 1 #Down
            22   17  20 1
            23   16  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
///
ENTRY       D03121                      Drug
NAME        Binospirone mesylate (USAN)
FORMULA     C20H26N2O4. CH4SO3
EXACT_MASS  454.1774
MOL_WEIGHT  454.5371
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antianxiety, Serotonin 5-HT1A receptor agonist
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 124756-23-6
            PubChem: 17397276
            LigandBox: D03121
            NIKKAJI: J727.673G
ATOM        31
            1   O2x O    20.8241  -21.3034
            2   C1x C    22.0317  -20.6007
            3   C1y C    22.0317  -19.2027
            4   O2x O    20.8241  -18.5000
            5   C8y C    19.6093  -20.6007
            6   C8y C    19.6093  -19.2027
            7   C8x C    18.3975  -18.5000
            8   C8x C    17.1858  -19.2027
            9   C8x C    17.1858  -20.6007
            10  C8x C    18.3975  -21.3034
            11  N1b N    24.4548  -19.2027
            12  C1b C    23.2433  -18.5032
            13  C1b C    26.8778  -19.2027
            14  C1b C    25.6663  -18.5032
            15  C5x C    29.3009  -19.2027
            16  N1y N    28.0893  -18.5032
            17  C1x C    30.5123  -18.5032
            18  C1z C    30.5123  -17.1043
            19  C1x C    29.3009  -16.4048
            20  C5x C    28.0893  -17.1043
            21  O5x O    26.8407  -16.3839
            22  O5x O    29.3013  -20.5689
            23  C1x C    30.5123  -15.7043
            24  C1x C    31.8438  -17.5369
            25  C1x C    32.6667  -16.4043
            26  C1x C    31.8438  -15.2717
            27  O1d O    36.1579  -17.9556
            28  S4a S    36.1579  -19.3584
            29  C1a C    34.7552  -19.3584
            30  O1d O    37.5607  -19.3584
            31  O1d O    36.1579  -20.7612
BOND        33
            1     4   6 1
            2     5   6 2
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 2
            7    10   5 1
            8     5   1 1
            9     1   2 1
            10    2   3 1
            11    3   4 1
            12   11  12 1
            13    3  12 1
            14   13  14 1
            15   11  14 1
            16   15  16 1
            17   13  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   20  21 2
            24   15  22 2
            25   18  23 1
            26   18  24 1
            27   24  25 1
            28   25  26 1
            29   23  26 1
            30   27  28 2
            31   28  29 1
            32   28  30 1
            33   28  31 2
///
ENTRY       D03122                      Drug
NAME        Biological indicator for dry-heat sterilization, paper strip (USP)
EFFICACY    Diagnostic aid
DBLINKS     PubChem: 17397277
///
ENTRY       D03123                      Drug
NAME        Biological indicator for ethylene oxide sterilization, paper strip (USP)
EFFICACY    Diagnostic aid
DBLINKS     PubChem: 17397278
///
ENTRY       D03124                      Drug
NAME        Biological indicator for steam sterilization, paper strip (USP)
EFFICACY    Diagnostic aid
DBLINKS     PubChem: 17397279
///
ENTRY       D03125                      Drug
NAME        Biological indicator for steam sterilization, self-contained (USP)
EFFICACY    Diagnostic aid
DBLINKS     PubChem: 17397280
///
ENTRY       D03126                      Drug
NAME        Bipenamol hydrochloride (USAN)
FORMULA     C14H15NOS. HCl
EXACT_MASS  281.0641
MOL_WEIGHT  281.8009
EFFICACY    Antidepressant
DBLINKS     CAS: 62220-58-0
            PubChem: 17397281
            LigandBox: D03126
ATOM        18
            1   C8x C    13.6307  -13.2719
            2   C8x C    13.6307  -14.6695
            3   C8x C    14.8411  -15.3683
            4   C8x C    16.0515  -14.6695
            5   C8y C    16.0515  -13.2719
            6   C8y C    14.8411  -12.5731
            7   C8x C    18.4722  -14.6695
            8   C8y C    18.4722  -13.2719
            9   S2a S    17.2618  -12.5731
            10  C8x C    19.6826  -15.3683
            11  C8x C    20.8929  -14.6695
            12  C8x C    20.8929  -13.2719
            13  C8y C    19.6826  -12.5731
            14  C1b C    14.8411  -11.1757
            15  O1a O    13.6140  -10.4670
            16  C1b C    19.6826  -11.1758
            17  N1a N    20.9137  -10.4647
            18  X   Cl   23.5900  -13.7200
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16   14  15 1
            17   13  16 1
            18   16  17 1
///
ENTRY       D03127                      Drug
NAME        Biphenamine hydrochloride (USAN);
            Xenysalate hydrochloride
FORMULA     C19H23NO3. HCl
EXACT_MASS  349.1445
MOL_WEIGHT  349.8518
REMARK      ATC code: D11AC09
EFFICACY    Anesthetic (topical), Antibacterial, Antifungal
COMMENT     Biphenamine is called Xenysalate in INN.
DBLINKS     CAS: 5560-62-3
            PubChem: 17397282
            LigandBox: D03127
            NIKKAJI: J244.711H
ATOM        24
            1   C8y C    14.5600  -18.8300
            2   C8x C    14.5600  -20.2300
            3   C8x C    15.7724  -20.9300
            4   C8x C    16.9849  -20.2300
            5   C8y C    16.9849  -18.8300
            6   C8y C    15.7724  -18.1300
            7   C8y C    13.3476  -18.1300
            8   C8x C    13.3476  -16.7302
            9   C8x C    12.1351  -16.0302
            10  C8x C    10.9227  -16.7302
            11  C8x C    10.9227  -18.1300
            12  C8x C    12.1351  -18.8300
            13  O1a O    15.7724  -16.7302
            14  C7a C    18.2160  -18.1190
            15  O7a O    19.4212  -18.8147
            16  O6a O    18.2157  -16.7301
            17  C1b C    20.6035  -18.1319
            18  C1b C    21.7975  -18.8212
            19  N1c N    22.9854  -18.1352
            20  C1b C    24.1765  -18.8229
            21  C1b C    22.9855  -16.7302
            22  C1a C    24.1788  -16.0411
            23  C1a C    25.3659  -18.1361
            24  X   Cl   29.9600  -19.5300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15    5  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 1
///
ENTRY       D03128                      Drug
NAME        Biricodar dicitrate (USAN)
FORMULA     C34H41N3O7. (C6H8O7)2
EXACT_MASS  987.3485
MOL_WEIGHT  987.9523
EFFICACY    Antineoplastic, P-Glycoprotein inhibitor
COMMENT     Adjuvant chemotherapy (multidrug resistance inhibitor)
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 174254-13-8
            PubChem: 17397283
            LigandBox: D03128
ATOM        70
            1   C8y C    14.5115  -18.5874
            2   C8y C    14.5115  -19.9931
            3   C8y C    15.7288  -20.6959
            4   C8x C    16.9462  -19.9931
            5   C8y C    16.9462  -18.5874
            6   C8x C    15.7288  -17.8846
            7   O2a O    15.7288  -22.1013
            8   C1a C    14.4947  -22.8141
            9   O2a O    13.2942  -20.6959
            10  C1a C    12.0939  -20.0027
            11  O2a O    13.2942  -17.8846
            12  C1a C    13.2941  -16.4791
            13  C5a C    18.1823  -17.8735
            14  C5a C    19.3924  -18.5720
            15  N1y N    20.5795  -17.8865
            16  O5a O    18.1820  -16.4790
            17  O5a O    19.3928  -19.9926
            18  C1y C    21.7783  -18.5786
            19  C1x C    22.9956  -17.8757
            20  C1x C    22.9956  -16.4701
            21  C1x C    21.7969  -15.7780
            22  C1x C    20.5795  -16.4808
            23  C7a C    21.7784  -19.9927
            24  O7a O    22.9750  -20.6837
            25  O6a O    20.5404  -20.7079
            26  C1c C    24.1649  -19.9967
            27  C1b C    25.3622  -20.6881
            28  C1b C    24.1650  -18.5876
            29  C1b C    25.3639  -17.8954
            30  C1b C    25.3641  -16.4792
            31  C8y C    26.5598  -15.7888
            32  C8x C    27.7492  -16.4756
            33  N5x N    28.9666  -15.7727
            34  C8x C    28.9666  -14.3671
            35  C8x C    27.7771  -13.6803
            36  C8x C    26.5598  -14.3831
            37  C1b C    26.5559  -19.9989
            38  C1b C    27.7512  -20.6892
            39  C8y C    28.9458  -19.9995
            40  C8x C    30.1406  -20.6895
            41  C8x C    31.3580  -19.9867
            42  C8x C    31.3582  -18.5811
            43  N5x N    30.1634  -17.8911
            44  C8x C    28.9459  -18.5938
            45  C1d C    37.2446  -18.0232
            46  C1b C    36.0335  -18.7195
            47  C1b C    38.4558  -18.7135
            48  C6a C    37.9350  -16.8061
            49  O1a O    36.5365  -16.8061
            50  C6a C    34.8280  -18.0290
            51  C6a C    38.4441  -20.1121
            52  O6a O    37.2270  -15.5892
            53  O6a O    39.3393  -16.8061
            54  O6a O    33.6170  -18.7312
            55  O6a O    34.8863  -16.6307
            56  O6a O    39.6553  -20.8141
            57  O6a O    37.2270  -20.8082
            58  C1d C    37.2446  -18.0232
            59  C1b C    36.0335  -18.7195
            60  C6a C    34.8280  -18.0290
            61  O6a O    33.6170  -18.7312
            62  O6a O    34.8863  -16.6307
            63  C1b C    38.4558  -18.7135
            64  C6a C    38.4441  -20.1121
            65  O6a O    39.6553  -20.8141
            66  O6a O    37.2270  -20.8082
            67  C6a C    37.9350  -16.8061
            68  O6a O    37.2270  -15.5892
            69  O6a O    39.3393  -16.8061
            70  O1a O    36.5365  -16.8061
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    1  11 1
            12   11  12 1
            13    5  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 2
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   15  22 1
            24   23  24 1
            25   23  25 2
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   27  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   18  23 1 #Up
            48   45  46 1
            49   45  47 1
            50   45  48 1
            51   45  49 1
            52   46  50 1
            53   47  51 1
            54   48  52 1
            55   48  53 2
            56   50  54 1
            57   50  55 2
            58   51  56 1
            59   51  57 2
            60   58  59 1
            61   58  63 1
            62   58  67 1
            63   58  70 1
            64   59  60 1
            65   63  64 1
            66   67  68 1
            67   67  69 2
            68   60  61 1
            69   60  62 2
            70   64  65 1
            71   64  66 2
BRACKET     1    32.4100  -21.5600   32.4100  -14.6300
            1    40.8800  -14.6300   40.8800  -21.5600
            1  2
  ORIGINAL  1   45  46  50  54  55  47  51  56  57  48  52  53  49
  REPEAT    1   58  59  60  61  62  63  64  65  66  67  68  69  70
///
ENTRY       D03129                      Drug
NAME        Bisacodyl tannex (USAN);
            Clysodrast (TN)
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AB02 A06AG02
            Chemical structure group: DG00069
            Product (DG00069): D00245<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     CAS: 1336-29-4
            PubChem: 47205824
///
ENTRY       D03130                      Drug
NAME        Bisantrene hydrochloride (USAN)
FORMULA     C22H22N8. 2HCl
EXACT_MASS  470.1501
MOL_WEIGHT  471.3856
EFFICACY    Antineoplastic
DBLINKS     CAS: 71439-68-4
            PubChem: 17397284
            LigandBox: D03130
            NIKKAJI: J410.885J
ATOM        32
            1   C8x C    20.0287  -17.4692
            2   C8x C    20.0287  -18.8736
            3   C8x C    21.2449  -19.5759
            4   C8y C    22.4613  -18.8736
            5   C8y C    22.4613  -17.4692
            6   C8x C    21.2449  -16.7670
            7   C8y C    23.6776  -19.5759
            8   C8y C    24.8938  -18.8736
            9   C8y C    24.8938  -17.4692
            10  C8y C    23.6776  -16.7670
            11  C8x C    26.1102  -19.5759
            12  C8x C    27.3264  -18.8736
            13  C8x C    27.3264  -17.4692
            14  C8x C    26.1102  -16.7670
            15  C2b C    23.6776  -15.3625
            16  N2b N    24.8959  -14.6591
            17  C2b C    23.6776  -20.9803
            18  N2b N    24.8959  -21.6838
            19  N1b N    26.1133  -15.3621
            20  C2y C    27.3371  -14.6561
            21  N1b N    26.1191  -20.9773
            22  C2y C    27.3345  -21.6787
            23  N1x N    27.3371  -13.2561
            24  N1x N    27.3345  -23.0787
            25  N2x N    28.6686  -15.0887
            26  C1x C    29.4915  -13.9561
            27  C1x C    28.6686  -12.8235
            28  C1x C    28.6660  -23.5113
            29  C1x C    29.4889  -22.3787
            30  N2x N    28.6660  -21.2461
            31  X   Cl   33.2437  -18.4183
            32  X   Cl   33.2437  -18.4183
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 2
            19    7  17 1
            20   17  18 2
            21   16  19 1
            22   19  20 1
            23   18  21 1
            24   21  22 1
            25   20  23 1
            26   22  24 1
            27   20  25 2
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 1
            34   22  30 2
BRACKET     1    31.4300  -19.3200   31.4300  -17.5700
            1    34.0900  -17.5700   34.0900  -19.3200
            1  2
  ORIGINAL  1   31
  REPEAT    1   32
///
ENTRY       D03131                      Drug
NAME        Bismuth, [milk of] (USP)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid, Astringent
INTERACTION  
DBLINKS     PubChem: 17397285
///
ENTRY       D03132                      Drug
NAME        Bisnafide dimesylate (USAN);
            Versaluma (TN)
FORMULA     C32H28N6O8. (CH4SO3)2
EXACT_MASS  816.1731
MOL_WEIGHT  816.8114
EFFICACY    Antineoplastic
TARGET      DNA
DBLINKS     CAS: 145124-30-7
            PubChem: 17397286
            LigandBox: D03132
ATOM        56
            1   C1b C    23.4788  -21.8165
            2   C1b C    24.8773  -21.8165
            3   N1b N    25.5766  -20.6278
            4   C1b C    26.9751  -20.6278
            5   C1c C    27.6742  -19.4392
            6   N1y N    29.0728  -19.4392
            7   C1a C    26.9751  -18.2504
            8   C8x C    31.8697  -21.8865
            9   C8x C    33.2682  -21.8865
            10  C8x C    33.9675  -20.6978
            11  C8y C    33.2682  -19.5091
            12  C8y C    31.8697  -19.5091
            13  C8y C    31.1705  -20.6978
            14  C8x C    33.9675  -18.2504
            15  C8y C    33.2682  -17.0617
            16  C8x C    31.8697  -17.0617
            17  C8y C    31.1705  -18.2504
            18  C5x C    29.7720  -18.2504
            19  C5x C    29.7720  -20.6978
            20  O5x O    29.0728  -21.8865
            21  O5x O    29.0728  -17.0617
            22  N2b N    33.9675  -15.8730 #+
            23  O3a O    35.5757  -15.8730
            24  O3a O    33.2682  -14.6843 #-
            25  N1b N    22.7734  -20.5830
            26  C1b C    21.3656  -20.5769
            27  C1c C    20.5969  -19.3754
            28  N1y N    19.2025  -19.3690
            29  C1a C    21.2793  -18.1357
            30  C5x C    18.5028  -18.1442
            31  C8y C    17.1059  -18.1379
            32  C8y C    16.4020  -19.3445
            33  C8y C    17.1018  -20.5693
            34  C5x C    18.4987  -20.5756
            35  C8x C    16.4129  -16.9252
            36  C8y C    15.0160  -16.9189
            37  C8x C    14.3122  -18.1255
            38  C8y C    15.0051  -19.3382
            39  C8x C    14.3013  -20.5448
            40  C8x C    15.0012  -21.7697
            41  C8x C    16.3980  -21.7759
            42  O5x O    19.1964  -16.9555
            43  O5x O    19.1782  -21.7640
            44  N2b N    14.3177  -15.6965 #+
            45  O3a O    12.9145  -15.6901
            46  O3a O    15.0085  -14.5126 #-
            47  O1d O    38.5971  -18.6700
            48  S4a S    38.5971  -20.0674
            49  C1a C    37.1997  -20.0674
            50  O1d O    39.9944  -20.0674
            51  O1d O    38.5971  -21.4647
            52  O1d O    38.5971  -18.6700
            53  S4a S    38.5971  -20.0674
            54  C1a C    37.1997  -20.0674
            55  O1d O    39.9944  -20.0674
            56  O1d O    38.5971  -21.4647
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 1 #Up
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   17  18 1
            19   18   6 1
            20    6  19 1
            21   13  19 1
            22   19  20 2
            23   18  21 2
            24   15  22 1
            25   22  23 2
            26   22  24 1
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1 #Down
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   28  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 1
            43   38  39 2
            44   39  40 1
            45   40  41 2
            46   33  41 1
            47   30  42 2
            48   34  43 2
            49   36  44 1
            50   44  45 2
            51   44  46 1
            52   47  48 2
            53   48  49 1
            54   48  50 1
            55   48  51 2
            56   52  53 2
            57   53  54 1
            58   53  55 1
            59   53  56 2
BRACKET     1    35.2800  -21.7700   35.2800  -17.7800
            1    41.2300  -17.7800   41.2300  -21.7700
            1  2
  ORIGINAL  1   47  48  49  50  51
  REPEAT    1   52  53  54  55  56
///
ENTRY       D03133                      Drug
NAME        Bisobrin lactate (USAN)
FORMULA     C26H36N2O4. (C3H6O3)2
EXACT_MASS  620.3309
MOL_WEIGHT  620.7309
EFFICACY    Fibrinolytic, Thrombolytic
DBLINKS     CAS: 24233-80-5
            PubChem: 17397287
            LigandBox: D03133
ATOM        44
            1   C1c C    35.6433  -21.0068
            2   C6a C    36.8337  -20.3065
            3   C1a C    35.6433  -22.4072
            4   O1a O    34.3829  -20.3065
            5   O6a O    38.0941  -21.0068
            6   O6a O    36.8337  -18.9761
            7   C1b C    29.1200  -18.0600
            8   C1b C    27.9300  -18.7600
            9   C1y C    27.9300  -20.1600
            10  C8y C    26.6700  -20.8600
            11  C8y C    26.6700  -22.2600
            12  C1x C    27.8600  -22.9600
            13  C1x C    29.1200  -22.2600
            14  N1x N    29.1200  -20.8600
            15  C8x C    25.4800  -20.0900
            16  C8y C    24.2200  -20.7900
            17  C8y C    24.2200  -22.1900
            18  C8x C    25.4100  -22.8900
            19  O2a O    23.0300  -22.8900
            20  C1a C    21.8400  -22.1900
            21  O2a O    23.0300  -20.0900
            22  C1a C    21.8400  -20.7900
            23  C1b C    30.3100  -18.7600
            24  C1b C    31.5000  -18.0600
            25  C8x C    33.9500  -16.7300
            26  C8y C    35.1400  -16.0300
            27  C8y C    35.1400  -14.6300
            28  C8x C    33.9500  -13.9300
            29  C8y C    32.7600  -14.5600
            30  C8y C    32.7600  -15.9600
            31  O2a O    36.4000  -13.9300
            32  C1a C    37.5900  -14.6300
            33  O2a O    36.3300  -16.7300
            34  C1x C    31.5700  -13.8600
            35  C1x C    30.3100  -14.5600
            36  N1x N    30.3100  -15.9600
            37  C1y C    31.5000  -16.6600
            38  C1a C    37.5900  -16.0300
            39  C1c C    35.6433  -21.0068
            40  C6a C    36.8337  -20.3065
            41  O6a O    38.0941  -21.0068
            42  O6a O    36.8337  -18.9761
            43  C1a C    35.6433  -22.4072
            44  O1a O    34.3829  -20.3065
BOND        45
            1     7   8 1
            2     9   8 1 #Down
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 1
            7    13  14 1
            8     9  14 1
            9    10  15 1
            10   15  16 2
            11   16  17 1
            12   17  18 2
            13   11  18 1
            14   17  19 1
            15   19  20 1
            16   16  21 1
            17   21  22 1
            18    7  23 1
            19   23  24 1
            20   25  26 2
            21   26  27 1
            22   27  28 2
            23   28  29 1
            24   29  30 2
            25   25  30 1
            26   27  31 1
            27   31  32 1
            28   26  33 1
            29   29  34 1
            30   34  35 1
            31   35  36 1
            32   36  37 1
            33   30  37 1
            34   37  24 1 #Up
            35   33  38 1
            36    1   2 1
            37    1   3 1
            38    1   4 1
            39    2   5 1
            40    2   6 2
            41   39  40 1
            42   39  43 1
            43   39  44 1
            44   40  41 1
            45   40  42 2
BRACKET     1    33.1100  -23.0300   33.1100  -18.4800
            1    39.2700  -18.4800   39.2700  -23.0300
            1  2
  ORIGINAL  1    1   2   5   6   3   4
  REPEAT    1   39  40  41  42  43  44
///
ENTRY       D03134                      Drug
NAME        Bispyrithione magsulfex (USAN);
            Omadine MDS (TN)
FORMULA     C10H8N2O2S2. SO4. 3H2O. Mg
EXACT_MASS  425.9712
MOL_WEIGHT  426.7262
EFFICACY    Antibacterial, Antidandruff, Antifungal
DBLINKS     CAS: 67182-81-4
            PubChem: 17397288
            LigandBox: D03134
ATOM        25
            1   O0  O    27.5629  -21.4387
            2   S4a S    27.0539  -17.5493
            3   O1d O    28.4416  -17.5493 #-
            4   O1d O    25.5273  -17.5889 #-
            5   O1d O    27.0463  -18.9370
            6   O1d O    26.9874  -16.1616
            7   Z   Mg   22.4177  -17.5502 #2+
            8   C8x C    12.6314  -18.7879
            9   C8x C    12.6314  -20.1850
            10  C8x C    13.8413  -20.8836
            11  C8x C    15.0514  -20.1850
            12  C8y C    15.0514  -18.7879
            13  N5y N    13.8413  -18.0893 #+
            14  O3a O    13.8413  -16.6923 #-
            15  S3a S    16.2800  -18.0783
            16  S3a S    17.4827  -18.7726
            17  C8y C    18.6626  -18.0912
            18  C8x C    19.8542  -18.7791
            19  C8x C    21.0641  -18.0805
            20  C8x C    21.0641  -16.6833
            21  C8x C    19.8727  -15.9954
            22  N5y N    18.6626  -16.6940 #+
            23  O3a O    17.4343  -15.9847 #-
            24  O0  O    27.5629  -21.4387
            25  O0  O    27.5629  -21.4387
BOND        21
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     2   6 2
            5     8   9 2
            6     9  10 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10    8  13 1
            11   13  14 1
            12   12  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 2
            18   20  21 1
            19   21  22 2
            20   17  22 1
            21   22  23 1
BRACKET     1    25.6200  -22.1900   25.6200  -20.6500
            1    28.1400  -20.6500   28.1400  -22.1900
            1  3
  ORIGINAL  1    1
  REPEAT    1   24  25
///
ENTRY       D03135                      Drug
NAME        Bithionolate sodium (USAN);
            Sodium bitionolate (INN)
FORMULA     C12H4Cl4O2S. 2Na
EXACT_MASS  397.8481
MOL_WEIGHT  400.0155
REMARK      ATC code: D10AB01 P02BX01
            Chemical structure group: DG00432
EFFICACY    Anthelmintic
DBLINKS     CAS: 6385-58-6
            PubChem: 17397289
            LigandBox: D03135
            NIKKAJI: J8.404B
ATOM        21
            1   C8y C     8.8900  -17.9200
            2   C8x C     8.8900  -19.3200
            3   C8y C    10.1024  -20.0200
            4   C8x C    11.3149  -19.3200
            5   C8y C    11.3149  -17.9200
            6   C8y C    10.1024  -17.2200
            7   C8x C    13.7397  -19.3200
            8   C8y C    13.7397  -17.9200
            9   S2a S    12.5273  -17.2200
            10  C8y C    14.9522  -20.0200
            11  C8x C    16.1646  -19.3200
            12  C8y C    16.1646  -17.9200
            13  C8y C    14.9522  -17.2200
            14  O1a O    10.1024  -15.8202 #-
            15  X   Cl    7.6776  -17.2200
            16  X   Cl   10.1024  -21.4198
            17  X   Cl   14.9522  -21.4197
            18  O1a O    14.9522  -15.8203 #-
            19  X   Cl   17.3811  -17.2177
            20  Z   Na    9.7300  -14.1400 #+
            21  Z   Na   14.7700  -14.2100 #+
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16    1  15 1
            17    3  16 1
            18   10  17 1
            19   13  18 1
            20   12  19 1
///
ENTRY       D03136                      Drug
NAME        Bivalirudin (USAN/INN)
FORMULA     C98H138N24O33
EXACT_MASS  2178.9858
MOL_WEIGHT  2180.2853
SEQUENCE    FPRPGGGGNG DFEEIPEEYL
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
REMARK      ATC code: B01AE06
            Chemical structure group: DG02963
            Product (DG02963): D11280<US>
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Peptide
            Hirudin derivative
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 128270-60-0
            PubChem: 17397290
///
ENTRY       D03137                      Drug
NAME        Bizelesin (USAN/INN)
FORMULA     C43H36Cl2N8O5
EXACT_MASS  814.2186
MOL_WEIGHT  815.7025
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Duocarmycin synthesized analog
TARGET      DNA
DBLINKS     CAS: 129655-21-6
            PubChem: 17397291
            LigandBox: D03137
            NIKKAJI: J449.250A
ATOM        58
            1   C8y C    13.7446  -17.8715
            2   C8y C    13.7446  -19.2733
            3   C8x C    14.9585  -19.9741
            4   C8x C    16.1726  -19.2733
            5   C8y C    16.1726  -17.8715
            6   C8x C    14.9585  -17.1706
            7   C8x C    12.3906  -17.5088
            8   C8y C    11.6272  -18.6843
            9   N4x N    12.5094  -19.7736
            10  N1b N    17.4052  -17.1596
            11  C5a C    18.6120  -17.8561
            12  N1b N    19.7957  -17.1725
            13  C8y C    20.9913  -17.8627
            14  O5a O    18.6120  -19.2579
            15  C8x C    20.9914  -19.2730
            16  C8x C    22.2054  -19.9737
            17  C8y C    23.4193  -19.2728
            18  C8y C    23.4191  -17.8624
            19  C8x C    22.2051  -17.1617
            20  N4x N    24.7606  -19.7083
            21  C8y C    25.5894  -18.5673
            22  C8x C    24.7604  -17.4264
            23  C5a C    10.2409  -18.6871
            24  N1y N     9.4884  -17.5294
            25  O5a O     9.5942  -19.9566
            26  C5a C    26.9913  -18.5672
            27  O5a O    27.6946  -19.7849
            28  N1y N    27.6898  -17.3570
            29  C1x C    10.3092  -16.3996
            30  C1y C     9.4847  -15.2649
            31  C8y C     8.1509  -15.6985
            32  C8y C     8.1511  -17.1010
            33  C8y C     6.9368  -14.9977
            34  C8y C     5.7230  -15.6987
            35  C8y C     5.7232  -17.1013
            36  C8x C     6.9372  -17.8021
            37  C8y C     6.6453  -13.6266
            38  C8x C     5.2511  -13.4803
            39  N4x N     4.6812  -14.7609
            40  C1a C     7.5796  -12.5889
            41  O1a O     4.5189  -17.7968
            42  C1b C     9.9147  -13.9416
            43  X   Cl   11.2915  -13.9291
            44  C8y C    29.0303  -16.9336
            45  C8y C    29.0398  -15.5321
            46  C1y C    27.7098  -15.0899
            47  C1x C    26.8783  -16.2182
            48  C8x C    30.2394  -17.6427
            49  C8y C    31.4579  -16.9501
            50  C8y C    31.4674  -15.5485
            51  C8y C    30.2583  -14.8395
            52  N4x N    32.5153  -14.6178
            53  C8x C    31.9539  -13.3335
            54  C8y C    30.5590  -13.4706
            55  C1a C    29.6215  -12.4152
            56  O1a O    32.6817  -17.6678
            57  C1b C    27.2771  -13.7263
            58  X   Cl   25.9016  -13.7041
BOND        67
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9   2 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   13  19 2
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26    8  23 1
            27   23  24 1
            28   23  25 2
            29   21  26 1
            30   26  27 2
            31   26  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   24  32 1
            37   31  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   32  36 2
            42   33  37 1
            43   37  38 2
            44   38  39 1
            45   34  39 1
            46   37  40 1
            47   35  41 1
            48   30  42 1 #Down
            49   42  43 1
            50   28  44 1
            51   44  45 1
            52   45  46 1
            53   46  47 1
            54   28  47 1
            55   44  48 2
            56   48  49 1
            57   49  50 2
            58   50  51 1
            59   45  51 2
            60   50  52 1
            61   52  53 1
            62   53  54 2
            63   51  54 1
            64   54  55 1
            65   49  56 1
            66   46  57 1 #Up
            67   57  58 1
///
ENTRY       D03138                      Drug
NAME        Blood cells, red (USP)
EFFICACY    Blood replenisher
DBLINKS     PubChem: 17397292
///
ENTRY       D03139                      Drug
NAME        Blood group specific substances A, B, and AB
EFFICACY    Blood neutralizer
DBLINKS     PubChem: 17397293
///
ENTRY       D03140                      Drug
NAME        Blood grouping serum, anti-A (USP)
EFFICACY    Diagnostic aid (blood, in vitro)
DBLINKS     PubChem: 17397294
///
ENTRY       D03141                      Drug
NAME        Blood grouping serum, anti-B (USP)
EFFICACY    Diagnostic aid (blood, in vitro)
DBLINKS     PubChem: 17397295
///
ENTRY       D03142                      Drug
NAME        Blood grouping serums anti-D, anti-C, anti-E, anti-c, anti-e (USP)
EFFICACY    Diagnostic aid (blood, in vitro)
DBLINKS     PubChem: 17397296
///
ENTRY       D03143                      Drug
NAME        Blood, whole (USP)
EFFICACY    Blood replenisher
DBLINKS     PubChem: 17397297
///
ENTRY       D03144                      Drug
NAME        Bolasterone (USAN/INN)
FORMULA     C21H32O2
EXACT_MASS  316.2402
MOL_WEIGHT  316.4776
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C14475
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstene derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 1605-89-6
            PubChem: 17397298
            ChEBI: 34583
            LigandBox: D03144
            NIKKAJI: J7.528K
ATOM        23
            1   C1x C    15.0231  -14.5759
            2   C5x C    15.0231  -15.9373
            3   C2x C    16.2021  -16.6179
            4   C2y C    17.3810  -15.9373
            5   C1z C    17.3810  -14.5759
            6   C1x C    16.2021  -13.8953
            7   C1x C    18.5599  -16.6179
            8   C1y C    19.7388  -15.9373
            9   C1y C    19.7388  -14.5759
            10  C1y C    18.5599  -13.8953
            11  C1y C    20.9179  -13.8953
            12  C1z C    20.9179  -12.5340
            13  C1x C    19.7388  -11.8534
            14  C1x C    18.5599  -12.5340
            15  C1x C    23.2756  -13.8953
            16  C1x C    23.2756  -12.5340
            17  C1z C    22.0967  -11.8534
            18  C1a C    20.9449  -11.1728
            19  O1a O    22.1019  -10.4921
            20  C1a C    20.9550  -16.6395
            21  O5x O    13.8026  -16.6423
            22  C1a C    17.3780  -13.1754
            23  C1a C    23.4032  -11.4940
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    8  20 1 #Down
            24    2  21 2
            25    5  22 1 #Up
            26   17  23 1 #Down
///
ENTRY       D03145                      Drug
NAME        Boldenone undecylenate (USAN);
            Equipoise (TN)
FORMULA     C30H44O3
EXACT_MASS  452.329
MOL_WEIGHT  452.6686
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Chemical structure group: DG01275
EFFICACY    Anabolic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 13103-34-9
            PubChem: 17397299
            LigandBox: D03145
            NIKKAJI: J8.085C
ATOM        33
            1   C1z C    20.6303  -17.4447
            2   C1y C    21.8155  -16.7675
            3   C1y C    20.6187  -18.8166
            4   C1x C    19.4568  -16.7616
            5   C1a C    20.6245  -16.0788
            6   C1x C    23.0005  -17.4565
            7   C1y C    19.4336  -19.4939
            8   C1x C    23.0590  -18.8283
            9   C1x C    18.2661  -17.4331
            10  C1y C    18.2543  -18.7992
            11  C1x C    19.4336  -20.8660
            12  C1z C    17.0689  -19.4763
            13  C1x C    18.2425  -21.5433
            14  C2y C    17.0633  -20.8543
            15  C2x C    15.8898  -18.7933
            16  C2x C    15.8898  -21.5373
            17  C2x C    14.7046  -19.4763
            18  C5x C    14.7046  -20.8543
            19  O5x O    13.5136  -21.5316
            20  C1a C    17.0572  -18.1103
            21  O7a O    21.8205  -15.3490
            22  C7a C    23.0302  -14.6564
            23  C1b C    24.2413  -15.3617
            24  O6a O    23.0352  -13.2637
            25  C1b C    25.4347  -14.6784
            26  C2b C    26.6267  -15.3726
            27  C2a C    27.8295  -14.6841
            28  C1b C    24.2413  -15.3617
            29  C1b C    25.4347  -14.6784
            30  C1b C    24.2413  -15.3617
            31  C1b C    25.4347  -14.6784
            32  C1b C    24.2413  -15.3617
            33  C1b C    25.4347  -14.6784
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23   12  20 1 #Up
            24    2  21 1 #Up
            25   21  22 1
            26   22  24 2
            27   26  27 2
            28   22  23 1
            29   23  25 1
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  26 1
BRACKET     1    23.9400  -16.3100   23.9400  -14.3500
            1    25.6200  -14.3500   25.6200  -16.3100
            1  4
  ORIGINAL  1   26  28
  REPEAT    1   31  32  33  34  35  36
///
ENTRY       D03146                      Drug
NAME        Bolenol (USAN)
FORMULA     C20H32O
EXACT_MASS  288.2453
MOL_WEIGHT  288.4675
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
EFFICACY    Anabolic
INTERACTION  
DBLINKS     CAS: 16915-78-9
            PubChem: 17397300
            LigandBox: D03146
            NIKKAJI: J9.058A
ATOM        21
            1   C1x C    15.0232  -14.5760
            2   C1x C    15.0232  -15.9374
            3   C1x C    16.2022  -16.6180
            4   C2y C    17.3811  -15.9374
            5   C1y C    17.3811  -14.5760
            6   C1x C    16.2022  -13.8953
            7   C2x C    18.5600  -16.6180
            8   C1x C    19.7389  -15.9374
            9   C1y C    19.7389  -14.5760
            10  C1y C    18.5600  -13.8953
            11  C1y C    20.9180  -13.8953
            12  C1z C    20.9180  -12.5340
            13  C1x C    19.7389  -11.8534
            14  C1x C    18.5600  -12.5340
            15  C1x C    23.2757  -13.8953
            16  C1x C    23.2757  -12.5340
            17  C1z C    22.0968  -11.8534
            18  C1a C    20.9450  -11.1728
            19  O1a O    22.1020  -10.4921
            20  C1b C    23.4033  -11.4940
            21  C1a C    24.3809  -12.4589
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 1
///
ENTRY       D03147                      Drug
NAME        Bolmantalate (USAN/INN)
FORMULA     C29H40O3
EXACT_MASS  436.2977
MOL_WEIGHT  436.6261
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
EFFICACY    Anabolic
COMMENT     Estrene derivative
INTERACTION  
DBLINKS     CAS: 1491-81-2
            PubChem: 17397301
            ChEBI: 177488
            LigandBox: D03147
            NIKKAJI: J7.502G
ATOM        32
            1   C1z C    19.2663  -16.2035
            2   C1y C    20.4409  -15.5817
            3   C1y C    19.2663  -17.5854
            4   C1x C    18.0917  -15.5126
            5   C1a C    19.2663  -14.8907
            6   C1x C    21.6155  -16.2035
            7   C1y C    18.0917  -18.2072
            8   C1x C    21.6164  -17.5854
            9   C1x C    16.9171  -16.2035
            10  C1y C    16.9171  -17.5854
            11  C1x C    18.0917  -19.5891
            12  C1y C    15.7425  -18.2072
            13  C1x C    16.9171  -20.2801
            14  C2y C    15.7425  -19.5891
            15  C1x C    14.5679  -17.5163
            16  C2x C    14.5679  -20.2801
            17  C1x C    13.3933  -18.2072
            18  C5x C    13.3933  -19.5891
            19  O5x O    12.2187  -20.2801
            20  O7a O    20.4409  -14.1307
            21  C7a C    21.6155  -13.4397
            22  C1z C    22.7901  -14.1307
            23  O6a O    21.6155  -12.0577
            24  C1y C    23.9647  -12.1959
            25  C1x C    23.2738  -13.5779
            26  C1y C    23.2738  -14.8216
            27  C1y C    25.0702  -14.1307
            28  C1x C    21.6846  -15.2362
            29  C1x C    24.3793  -15.8580
            30  C1x C    22.7901  -12.8178
            31  C1x C    23.9647  -14.7525
            32  C1x C    25.0702  -12.8178
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23    2  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   24  25 1
            28   25  26 1
            29   30  22 1
            30   22  31 1
            31   31  27 1
            32   27  32 1
            33   32  24 1
            34   24  30 1
            35   26  28 1
            36   26  29 1
            37   22  28 1
            38   27  29 1
///
ENTRY       D03148                      Drug
NAME        Bornelone (USAN/INN)
FORMULA     C14H20O
EXACT_MASS  204.1514
MOL_WEIGHT  204.308
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 2226-11-1
            PubChem: 17397302
            LigandBox: D03148
            NIKKAJI: J9.682B
ATOM        15
            1   C2y C    26.2846  -15.1263
            2   C1y C    25.0608  -14.4212
            3   C1z C    26.2846  -16.5365
            4   C1x C    24.6764  -15.7730
            5   C1x C    23.8315  -15.1263
            6   C1y C    25.0493  -17.1425
            7   C1x C    23.8315  -16.5365
            8   C2b C    27.4732  -14.4389
            9   C1a C    27.4403  -17.2570
            10  C1a C    27.4887  -15.8676
            11  C2b C    28.6530  -15.1190
            12  C2b C    29.8471  -14.4282
            13  C5a C    31.0362  -15.1135
            14  C1a C    32.2256  -14.4254
            15  O5a O    31.0374  -16.5197
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     4   6 1
            8     6   7 1
            9     1   8 2
            10    3   9 1
            11    3  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   13  15 2
///
ENTRY       D03149                      Drug
NAME        Borocaptate sodium B 10 (USAN);
            Sodium borocaptate (10B) (INN)
EFFICACY    Antineoplastic, Radioactive agent
DBLINKS     CAS: 103831-41-0
            PubChem: 17397303
///
ENTRY       D03150                      Drug
NAME        Bortezomib (JAN/USAN/INN);
            Velcade (TN)
FORMULA     C19H25BN4O4
EXACT_MASS  384.1969
MOL_WEIGHT  384.2372
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XG01
            Chemical structure group: DG03219
            Product (DG03219): D03150<JP/US> D12311<JP>
EFFICACY    Antineoplastic, Proteasome inhibitor
  DISEASE   Multiple myeloma [DS:H00010]
            Mantle cell lymphoma [DS:H01464]
TARGET      PSMB5 [HSA:5693] [KO:K02737]
INTERACTION  
DBLINKS     CAS: 179324-69-7
            PubChem: 17397304
            ChEBI: 52717
            PDB-CCD: BO2
            NIKKAJI: J1.921.292K
ATOM        28
            1   N1b N    22.6554  -16.2029
            2   C1c C    23.8603  -15.5194
            3   C8x C    17.8708  -16.2029
            4   C8x C    17.8708  -17.5889
            5   N5x N    19.0679  -18.2854
            6   C8x C    20.2651  -17.5889
            7   C8y C    20.2651  -16.2029
            8   N5x N    19.0679  -15.5134
            9   C5a C    21.4576  -15.5134
            10  O5a O    21.4564  -14.1276
            11  C5a C    25.0492  -16.2179
            12  N1b N    26.2724  -15.5238
            13  C1c C    27.4532  -16.2173
            14  C1b C    28.6374  -15.5453
            15  C1c C    29.7998  -16.2280
            16  C1a C    30.9930  -15.5506
            17  C1a C    29.7895  -17.6043
            18  O5a O    25.0388  -17.6038
            19  C1b C    23.8705  -14.1451
            20  C8y C    25.0967  -13.4488
            21  C8x C    26.2767  -14.1418
            22  C8x C    27.4803  -13.4586
            23  C8x C    27.4905  -12.0748
            24  C8x C    26.3105  -11.3818
            25  C8x C    25.1069  -12.0650
            26  Z   B    27.4430  -18.1578
            27  O1a O    26.2291  -18.8468
            28  O1a O    28.6261  -18.8527
BOND        29
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   3 1
            7     7   9 1
            8     9   1 1
            9     2   1 1
            10    9  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   11  18 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26    2  19 1 #Up
            27   26  27 1
            28   26  28 1
            29   13  26 1 #Up
///
ENTRY       D03151                      Drug
NAME        Botulism antitoxin (USP)
EFFICACY    Antitoxin, Immunizing agent (passive)
DBLINKS     PubChem: 17397305
///
ENTRY       D03152                      Drug
NAME        Boxidine (USAN)
FORMULA     C19H20F3NO
EXACT_MASS  335.1497
MOL_WEIGHT  335.3634
EFFICACY    Antidyslipidemia (hyperlipoproteinemic)
DBLINKS     CAS: 10355-14-3
            PubChem: 17397306
            ChEBI: 177411
            LigandBox: D03152
            NIKKAJI: J10.464G
ATOM        24
            1   C8x C    11.1473  -14.6697
            2   C8y C    11.1473  -16.0691
            3   C8x C    12.3592  -16.7688
            4   C8x C    13.5711  -16.0691
            5   C8y C    13.5711  -14.6697
            6   C8x C    12.3592  -13.9700
            7   C8y C    14.7845  -13.9692
            8   C8x C    15.9978  -14.6697
            9   C8x C    17.2097  -13.9700
            10  C8y C    17.2097  -12.5706
            11  C8x C    15.9964  -11.8701
            12  C8x C    14.7845  -12.5698
            13  O2a O    18.4244  -11.8692
            14  C1d C     9.9354  -16.7688
            15  X   F     8.7230  -17.4688
            16  X   F    10.6502  -18.0065
            17  X   F     9.2499  -15.5819
            18  C1b C    19.6391  -12.5703
            19  C1b C    20.8611  -11.8643
            20  N1y N    22.0580  -12.5543
            21  C1x C    22.2025  -13.9217
            22  C1x C    23.5476  -14.2068
            23  C1x C    24.2344  -13.0157
            24  C1x C    23.3138  -11.9944
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    2  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
///
ENTRY       D03153                      Drug
NAME        Brasofensine maleate (USAN)
FORMULA     C16H20Cl2N2O. C4H4O4
EXACT_MASS  442.1062
MOL_WEIGHT  443.321
EFFICACY    Antiparkinsonian, Dopamine reuptake inhibitor
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 173830-14-3
            PubChem: 17397307
            LigandBox: D03153
ATOM        29
            1   O6a O    14.9976  -16.0256
            2   C6a C    16.3710  -16.0256
            3   O6a O    16.9890  -17.1930
            4   C2b C    16.9890  -14.8582
            5   C2b C    18.6369  -14.8582
            6   C6a C    19.3237  -16.0256
            7   O6a O    20.6283  -16.0256
            8   O6a O    18.6369  -17.1930
            9   C1x C     3.8038  -16.5708
            10  C1x C     4.1319  -15.3991
            11  C1y C     4.9755  -16.2896
            12  C1y C     5.3036  -15.1179
            13  N1y N     4.0382  -13.8056
            14  C1x C     6.8502  -16.2896
            15  C1y C     6.5690  -15.1179
            16  C1y C     7.8813  -16.8520
            17  C8y C     8.9593  -17.7425
            18  C1a C     2.8089  -14.4183
            19  C2b C     7.1937  -13.8617
            20  N2b N     8.6073  -13.8438
            21  O2a O     9.2857  -12.6338
            22  C1a C    10.7099  -12.6164
            23  C8x C     8.9593  -19.1425
            24  C8x C    10.1717  -19.8425
            25  C8y C    11.3842  -19.1425
            26  C8y C    11.3842  -17.7425
            27  C8x C    10.1717  -17.0425
            28  X   Cl   12.6013  -19.8454
            29  X   Cl   12.6302  -17.0236
BOND        30
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     9  10 1
            9     9  11 1
            10   10  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   14  16 1
            15   16  17 1 #Down
            16   12  13 1
            17   15  16 1
            18   13  18 1
            19   15  19 1 #Up
            20   19  20 2
            21   20  21 1
            22   21  22 1
            23   17  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   17  27 1
            29   25  28 1
            30   26  29 1
///
ENTRY       D03154                      Drug
NAME        Brequinar sodium (USAN)
FORMULA     C23H14F2NO2. Na
EXACT_MASS  397.089
MOL_WEIGHT  397.3493
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DHODH [HSA:1723] [KO:K00254]
DBLINKS     CAS: 96201-88-6
            PubChem: 17397308
            ChEBI: 177871
            LigandBox: D03154
            NIKKAJI: J303.916A
ATOM        29
            1   C8y C    18.9697  -14.2787
            2   C8x C    18.9697  -15.6786
            3   C8x C    20.1820  -16.3786
            4   C8y C    21.3945  -15.6786
            5   C8y C    21.3945  -14.2787
            6   C8x C    20.1820  -13.5788
            7   N5x N    22.6068  -16.3786
            8   C8y C    23.8191  -15.6786
            9   C8y C    23.8191  -14.2787
            10  C8y C    22.6068  -13.5788
            11  C1a C    25.0166  -13.5873
            12  C6a C    22.6068  -12.1789
            13  O6a O    23.8212  -11.4777 #-
            14  O6a O    21.3965  -11.4801
            15  X   F    17.7574  -13.5788
            16  C8y C    25.0166  -16.3701
            17  C8x C    25.0166  -17.7782
            18  C8x C    26.2291  -18.4782
            19  C8y C    27.4414  -17.7781
            20  C8x C    27.4413  -16.3701
            21  C8x C    26.2290  -15.6701
            22  C8y C    28.6523  -18.4772
            23  C8y C    28.6523  -19.8782
            24  C8x C    29.8647  -20.5781
            25  C8x C    31.0771  -19.8781
            26  C8x C    31.0770  -18.4771
            27  C8x C    29.8646  -17.7772
            28  X   F    27.4226  -20.5884
            29  Z   Na   26.0394  -11.5490 #+
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   10  12 1
            14   12  13 1
            15   12  14 2
            16    1  15 1
            17    8  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   23  28 1
///
ENTRY       D03155                      Drug
NAME        Bretazenil (USAN/INN)
FORMULA     C19H20BrN3O3
EXACT_MASS  417.0688
MOL_WEIGHT  418.2844
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
EFFICACY    Antianxiety
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 84379-13-5
            PubChem: 17397309
            LigandBox: D03155
            NIKKAJI: J246.968E
ATOM        26
            1   C8y C    24.2878  -16.0378
            2   N4y N    25.5353  -15.4094
            3   C8y C    26.8121  -15.9871
            4   C1y C    27.1526  -17.3358
            5   C8y C    24.0069  -17.4193
            6   N1y N    26.3105  -18.4585
            7   C5x C    24.9087  -18.4919
            8   C1x C    27.1184  -19.6062
            9   C1x C    28.4593  -19.1928
            10  C1x C    28.4805  -17.7895
            11  C8x C    23.2385  -15.1096
            12  C8x C    21.9101  -15.5544
            13  C8x C    21.6292  -16.9359
            14  C8y C    22.6786  -17.8640
            15  C8y C    27.7560  -14.9511
            16  N5x N    27.0626  -13.7334
            17  C8x C    25.6901  -14.0167
            18  O5x O    24.3436  -19.7442
            19  X   Br   22.3997  -19.2354
            20  C7a C    29.1349  -14.9642
            21  O7a O    29.7164  -13.6902
            22  O6a O    29.8216  -16.1745
            23  C1d C    31.1174  -13.6902
            24  C1a C    32.5182  -13.6902
            25  C1a C    31.1178  -12.2579
            26  C1a C    31.1170  -15.0595
BOND        29
            1     3   4 1
            2     1   5 1
            3     2   3 1
            4     5   7 1
            5     1   2 1
            6     6   7 1
            7     6   4 1
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    1  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    5  14 2
            17    3  15 2
            18   15  16 1
            19   16  17 2
            20    2  17 1
            21    7  18 2
            22   14  19 1
            23   15  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   23  25 1
            29   23  26 1
///
ENTRY       D03156                      Drug
NAME        Brifentanil hydrochloride (USAN)
FORMULA     C20H29FN6O3. HCl
EXACT_MASS  456.2052
MOL_WEIGHT  456.942
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 117268-95-8
            PubChem: 17397310
            LigandBox: D03156
ATOM        31
            1   X   Cl   31.9900  -25.9000
            2   C8x C    15.9600  -27.4400
            3   C8x C    15.9600  -28.8400
            4   C8x C    17.1500  -29.5400
            5   C8x C    18.4100  -28.8400
            6   C8y C    18.4100  -27.4400
            7   C8y C    17.1500  -26.7400
            8   N1c N    19.6000  -26.7400
            9   C1y C    20.8600  -27.4400
            10  C1y C    20.8600  -28.8400
            11  C1x C    22.0500  -29.5400
            12  N1y N    23.2400  -28.8400
            13  C1x C    23.2400  -27.4400
            14  C1x C    22.0500  -26.7400
            15  C1b C    24.5000  -29.5400
            16  C1b C    25.6900  -28.8400
            17  N4y N    26.8800  -29.5400
            18  N5x N    27.2300  -30.8700
            19  N5x N    28.6300  -30.8700
            20  N4y N    29.1200  -29.6100
            21  C8y C    28.0000  -28.7700
            22  C5a C    19.6000  -25.3400
            23  O5a O    18.4100  -24.6400
            24  C1b C    20.8600  -24.6400
            25  O2a O    22.0500  -25.3400
            26  O5x O    28.0000  -27.3700
            27  C1b C    30.3100  -28.9100
            28  C1a C    31.5000  -29.6100
            29  C1a C    19.6447  -29.5351
            30  C1a C    23.2681  -24.6499
            31  X   F    17.1328  -25.3401
BOND        32
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     9   8 1 #Down
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23    8  22 1
            24   22  23 2
            25   22  24 1
            26   24  25 1
            27   21  26 2
            28   27  28 1
            29   27  20 1
            30   10  29 1 #Down
            31   25  30 1
            32    7  31 1
///
ENTRY       D03157                      Drug
NAME        Brinolase (USAN);
            Brinase (INN)
SOURCE      Aspergillus oryzae [TAX:5062]
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
REMARK      ATC code: B01AD06
EFFICACY    Fibrinolytic
COMMENT     proteolytic enzyme
INTERACTION  
DBLINKS     CAS: 9000-99-1
            PubChem: 17397311
///
ENTRY       D03158                      Drug
NAME        Brocresine (USAN/INN)
FORMULA     C7H8BrNO2
EXACT_MASS  216.9738
MOL_WEIGHT  218.0479
EFFICACY    Antiparkinsonian (potentiator), Histidine decarboxylase inhibitor
TARGET      HDC [HSA:3067] [KO:K01590]
DBLINKS     CAS: 555-65-7
            PubChem: 17397312
            LigandBox: D03158
            NIKKAJI: J6.473D
ATOM        11
            1   C8x C    11.5728  -13.0967
            2   C8x C    11.5728  -14.4916
            3   C8y C    12.7808  -15.1890
            4   C8y C    13.9889  -14.4916
            5   C8x C    13.9889  -13.0967
            6   C8y C    12.7808  -12.3993
            7   O1a O    15.2155  -15.2000
            8   C1b C    12.7808  -11.0046
            9   O2a O    11.5561  -10.2973
            10  X   Br   12.7808  -16.5837
            11  N1a N    10.3422  -10.9979
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     6   8 1
            9     8   9 1
            10    3  10 1
            11    9  11 1
///
ENTRY       D03159                      Drug
NAME        Brocrinat (USAN/INN)
FORMULA     C15H9BrFNO4
EXACT_MASS  364.9699
MOL_WEIGHT  366.1387
EFFICACY    Diuretic
DBLINKS     CAS: 72481-99-3
            PubChem: 17397313
            LigandBox: D03159
            NIKKAJI: J22.647E
ATOM        22
            1   O2a O    14.2800   -9.3800
            2   C1b C    13.0900   -8.6800
            3   C6a C    11.8300   -9.3800
            4   O6a O    10.6400   -8.6800
            5   O6a O    11.8300  -10.8500
            6   C8y C    15.4700   -8.6800
            7   N5x N    18.4100   -5.0400
            8   C8y C    18.9700   -6.3700
            9   O2x O    17.0800   -5.0400
            10  C8y C    17.9200   -7.2800
            11  C8y C    16.7300   -6.5800
            12  C8x C    17.9200   -8.6800
            13  C8y C    15.4700   -7.2100
            14  C8x C    16.6600   -9.3800
            15  X   Br   14.2800   -6.5100
            16  C8y C    20.1600   -7.0700
            17  C8y C    21.3500   -6.4400
            18  C8x C    22.5400   -7.1400
            19  C8x C    22.5400   -8.5400
            20  C8x C    21.3500   -9.1700
            21  C8x C    20.1600   -8.4700
            22  X   F    21.3500   -5.0400
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     1   6 1
            6     7   8 2
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 1
            11   11  13 1
            12   12  14 2
            13   13   6 2
            14   10  11 2
            15   13  15 1
            16    8  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   17  22 1
            24    6  14 1
///
ENTRY       D03160                      Drug
NAME        Bromadoline maleate (USAN)
FORMULA     C15H21BrN2O. C4H4O4
EXACT_MASS  440.0947
MOL_WEIGHT  441.3162
EFFICACY    Analgesic
DBLINKS     CAS: 81447-81-6
            PubChem: 17397314
            LigandBox: D03160
ATOM        27
            1   C2b C    28.2902  -17.3244
            2   C2b C    26.5868  -17.3244
            3   C6a C    28.9290  -18.5310
            4   C6a C    25.9480  -18.5310
            5   O6a O    28.2902  -19.6667
            6   O6a O    30.2776  -18.5310
            7   O6a O    24.5285  -18.5310
            8   O6a O    26.5868  -19.6667
            9   C1y C    18.2126  -17.0209
            10  C1y C    19.4270  -16.3198
            11  C1x C    19.4270  -14.9175
            12  C1x C    18.2126  -14.2164
            13  C1x C    16.9982  -14.9175
            14  C1x C    16.9982  -16.3198
            15  N1c N    20.6244  -17.0113
            16  C1a C    21.8137  -16.3247
            17  C1a C    20.6245  -18.4229
            18  C8y C    13.3748  -17.0209
            19  C8x C    13.3748  -18.4232
            20  C8x C    14.5667  -19.1243
            21  C8y C    15.8287  -18.4232
            22  C8x C    15.8287  -17.0209
            23  C8x C    14.5667  -16.3198
            24  X   Br   12.1828  -16.3198
            25  C5a C    17.0207  -19.1243
            26  N1b N    18.2126  -18.4232
            27  O5a O    17.0207  -20.5266
BOND        27
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13    9  14 1
            14   15  16 1
            15   15  17 1
            16   10  15 1 #Up
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   18  24 1
            24   21  25 1
            25   25  26 1
            26   25  27 2
            27    9  26 1 #Down
///
ENTRY       D03161                      Drug
NAME        Bromchlorenone (USAN/INN)
FORMULA     C7H3BrClNO2
EXACT_MASS  246.9036
MOL_WEIGHT  248.4612
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 5579-85-1
            PubChem: 17397315
            LigandBox: D03161
            NIKKAJI: J7.999E
ATOM        12
            1   C8y C    18.4800  -14.4200
            2   C8y C    18.4800  -15.8200
            3   C8x C    19.6924  -16.5200
            4   C8y C    20.9049  -15.8200
            5   C8y C    20.9049  -14.4200
            6   C8x C    19.6924  -13.7200
            7   N4x N    22.2364  -16.2526
            8   C8y C    23.0593  -15.1200
            9   O7x O    22.2364  -13.9874
            10  O6a O    24.4300  -15.1200
            11  X   Br   17.2676  -13.7200
            12  X   Cl   17.2676  -16.5200
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    1  11 1
            13    2  12 1
///
ENTRY       D03162                      Drug
NAME        Bromelains (USAN/INN);
            Bromelain (JAN);
            Edemase D (TN)
SOURCE      Ananas comosus [TAX:4615]
REMARK      Therapeutic category: 3959
            ATC code: D03BA03 M09AB03
            Product: D03162<JP>
            Product (mixture): D04702<JP>
EFFICACY    Anti-inflammatory
COMMENT     cysteine protease
            fibrin depolymerizing
INTERACTION  
DBLINKS     CAS: 9001-00-7
            PubChem: 17397316
            NIKKAJI: J2.508.905G
///
ENTRY       D03163                      Drug
NAME        Bromfenac sodium (USAN);
            Bromfenac sodium hydrate (JP18);
            Bromfenac sodium sesquihydrate;
            Bromday (TN);
            Prolensa (TN);
            Xibrom (TN);
            Yellox (TN)
FORMULA     (C15H11BrNO3)2. 2Na. 3H2O
EXACT_MASS  763.9957
MOL_WEIGHT  766.3389
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      Therapeutic category: 1319
            ATC code: S01BC11
            Chemical structure group: DG01128
            Product (DG01128): D03163<JP/US>
EFFICACY    Analgesic, Anti-inflammatory (ophthalmic), COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 120638-55-3
            PubChem: 17397317
            ChEBI: 59176
            LigandBox: D03163
            NIKKAJI: J2.213.703D
ATOM        45
            1   O0  O    27.9740  -15.4853
            2   C8y C    15.7500  -14.3500
            3   C8x C    15.7500  -15.7500
            4   C8x C    16.9624  -16.4500
            5   C8x C    18.1749  -15.7500
            6   C8y C    18.1749  -14.3500
            7   C8y C    16.9624  -13.6500
            8   N1a N    16.9624  -12.2502
            9   C1b C    19.4060  -13.6390
            10  C6a C    20.6112  -14.3347
            11  O6a O    21.7935  -13.6519 #-
            12  O6a O    20.6116  -15.7496
            13  C5a C    14.5376  -13.6500
            14  C8y C    13.3421  -14.3404
            15  O5a O    14.5375  -12.2502
            16  C8x C    12.1547  -13.6549
            17  C8x C    10.9423  -14.3550
            18  C8y C    10.9424  -15.7550
            19  C8x C    12.1297  -16.4404
            20  C8x C    13.3421  -15.7404
            21  X   Br    9.7155  -16.4636
            22  Z   Na   26.8800  -11.9700 #+
            23  O0  O    27.9740  -15.4853
            24  O0  O    27.9740  -15.4853
            25  C8y C    15.7500  -14.3500
            26  C8x C    15.7500  -15.7500
            27  C8x C    16.9624  -16.4500
            28  C8x C    18.1749  -15.7500
            29  C8y C    18.1749  -14.3500
            30  C8y C    16.9624  -13.6500
            31  N1a N    16.9624  -12.2502
            32  C1b C    19.4060  -13.6390
            33  C6a C    20.6112  -14.3347
            34  O6a O    21.7935  -13.6519 #-
            35  O6a O    20.6116  -15.7496
            36  C5a C    14.5376  -13.6500
            37  C8y C    13.3421  -14.3404
            38  C8x C    12.1547  -13.6549
            39  C8x C    10.9423  -14.3550
            40  C8y C    10.9424  -15.7550
            41  C8x C    12.1297  -16.4404
            42  C8x C    13.3421  -15.7404
            43  X   Br    9.7155  -16.4636
            44  O5a O    14.5375  -12.2502
            45  Z   Na   26.8800  -11.9700 #+
BOND        42
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    2  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   14  20 1
            21   18  21 1
            22   25  26 2
            23   26  27 1
            24   27  28 2
            25   28  29 1
            26   29  30 2
            27   25  30 1
            28   30  31 1
            29   29  32 1
            30   32  33 1
            31   33  34 1
            32   33  35 2
            33   25  36 1
            34   36  37 1
            35   36  44 2
            36   37  38 2
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 2
            41   37  42 1
            42   40  43 1
BRACKET     1    26.1100  -16.5200   26.1100  -14.4900
            1    28.4900  -14.4900   28.4900  -16.5200
            1  3
  ORIGINAL  1    1
  REPEAT    1   23  24
            2     9.3800  -17.6400    9.3800  -10.7100
            2    22.4700  -10.7100   22.4700  -17.6400
            2  2
  ORIGINAL  2    2   3   4   5   6   7   8   9  10  11  12  13  14  16  17  18
            2   19  20  21  15
  REPEAT    2   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            2   41  42  43  44
            3    25.8300  -12.8800   25.8300  -10.9200
            3    28.4900  -10.9200   28.4900  -12.8800
            3  2
  ORIGINAL  3   22
  REPEAT    3   45
///
ENTRY       D03164                      Drug
NAME        Bromindione (USAN/INN)
FORMULA     C15H9BrO2
EXACT_MASS  299.9786
MOL_WEIGHT  301.1348
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01761  Phenindion type coumarin derivative
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     Phenindione (indandione) derivative
INTERACTION  
DBLINKS     CAS: 1146-98-1
            PubChem: 17397318
            LigandBox: D03164
            NIKKAJI: J7.281H
ATOM        18
            1   C1y C    33.5169  -18.6203
            2   C8y C    34.9146  -18.6319
            3   C5x C    32.6840  -19.7444
            4   C5x C    32.7073  -17.4789
            5   C8x C    35.5960  -19.8607
            6   C8x C    35.6251  -17.4323
            7   C8y C    31.3562  -19.2901
            8   O5x O    33.0976  -21.0780
            9   C8y C    31.3737  -17.8923
            10  O5x O    33.1559  -16.1512
            11  C8x C    36.9996  -19.8724
            12  C8x C    37.0228  -17.4497
            13  C8x C    30.1390  -19.9773
            14  C8x C    30.1682  -17.1818
            15  C8y C    37.7101  -18.6669
            16  C8x C    28.9336  -19.2668
            17  C8x C    28.8751  -17.8634
            18  X   Br   39.1209  -18.6799
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 2
            16   14  17 2
            17    7   9 2
            18   12  15 1
            19   16  17 1
            20   15  18 1
///
ENTRY       D03165                      Drug
NAME        Bromocriptine (USAN/INN)
FORMULA     C32H40BrN5O5
EXACT_MASS  653.2213
MOL_WEIGHT  654.5945
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C06856
            ATC code: G02CB01 N04BC01
            Chemical structure group: DG00452
            Product (DG00452): D00780<JP/US>
EFFICACY    Antiparkinsonian, Dopamine D2 receptor agonist, Prolactin inhibitor
COMMENT     Ergot alkaloid derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            PRL [HSA:5617] [KO:K05439]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 25614-03-3
            PubChem: 17397319
            ChEBI: 3181
            PDB-CCD: 08Y
            LigandBox: D03165
            NIKKAJI: J16.988I
ATOM        43
            1   N1y N    25.6009  -13.7929
            2   C1z C    25.6181  -12.4797
            3   C5x C    23.3300  -13.7870
            4   C1y C    26.7364  -14.4637
            5   C1y C    26.7650  -11.8259
            6   O2x O    24.4770  -11.8144
            7   O1a O    25.6009  -10.8078
            8   C1z C    23.3359  -12.4625
            9   O5x O    22.9804  -15.0544
            10  C5x C    27.9472  -13.8213
            11  C1b C    26.7191  -16.0515
            12  N1y N    27.9118  -12.4855
            13  C1x C    26.7535  -10.5129
            14  N1b N    22.1949  -11.8087
            15  C1c C    23.3300  -10.7339
            16  O5x O    29.0186  -14.4751
            17  C1x C    29.0358  -11.8087
            18  C1x C    29.0243  -10.4955
            19  C5a C    21.0593  -12.4740
            20  C1a C    24.2592   -9.5934
            21  C1a C    22.6649   -9.5873
            22  C1y C    21.0478  -13.7870
            23  O5a O    19.9127  -11.7972
            24  C2x C    19.9068  -14.4350
            25  C1x C    22.1833  -14.4522
            26  C2y C    19.8952  -15.7481
            27  N1y N    22.1718  -15.7654
            28  C8y C    18.7486  -16.4076
            29  C1y C    21.0249  -16.4134
            30  C8y C    18.7486  -17.7094
            31  C8x C    17.6130  -15.7424
            32  C1x C    21.0249  -17.7323
            33  C8y C    19.8952  -18.3688
            34  C8y C    17.6075  -18.3688
            35  C8x C    16.4719  -16.4076
            36  C8y C    19.8897  -19.6818
            37  N4x N    17.6075  -19.6818
            38  C8x C    16.4719  -17.7264
            39  X   Br   21.0192  -20.3413
            40  C1c C    27.9275  -16.7560
            41  C1a C    29.1521  -16.0560
            42  C1a C    27.9216  -18.1253
            43  C1a C    23.3783  -16.4767
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1
///
ENTRY       D03166                      Drug
NAME        Bromodiphenhydramine hydrochloride (USP);
            Bromazine hydrochloride;
            Bromanyl (TN)
FORMULA     C17H21BrNO. Cl
EXACT_MASS  369.0495
MOL_WEIGHT  370.7117
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AA01
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Bromodiphenhydramine is called Bromazine in INN.
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 1808-12-4
            PubChem: 17397320
            ChEBI: 59178
            LigandBox: D03166
            NIKKAJI: J535.360B
ATOM        21
            1   C8x C    18.9000  -33.7400
            2   C8y C    18.9000  -35.1400
            3   C8x C    20.1124  -35.8400
            4   C8x C    21.3249  -35.1400
            5   C8y C    21.3249  -33.7400
            6   C8x C    20.1124  -33.0400
            7   C1c C    22.5560  -33.0290
            8   C8y C    23.7612  -33.7247
            9   C8x C    23.7616  -35.1396
            10  C8x C    24.9742  -35.8393
            11  C8x C    26.1865  -35.1389
            12  C8x C    26.1860  -33.7239
            13  C8x C    24.9734  -33.0243
            14  O2a O    22.5557  -31.6401
            15  X   Br   17.6876  -35.8400
            16  C1b C    23.7562  -30.9466
            17  C1b C    24.9462  -31.6335
            18  N1c N    26.1360  -30.9462 #+
            19  C1a C    27.3263  -31.6332
            20  C1a C    26.1359  -29.5402
            21  X   Cl   29.7500  -34.5800 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    2  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       D03167                      Drug
NAME        Bromoxanide (USAN/INN)
FORMULA     C19H18BrF3N2O4
EXACT_MASS  474.0402
MOL_WEIGHT  475.2564
EFFICACY    Anthelmintic
COMMENT     Salicylanilide derivative
DBLINKS     CAS: 41113-86-4
            PubChem: 17397321
            LigandBox: D03167
            NIKKAJI: J16.625A
ATOM        29
            1   C8x C    16.4665  -27.9920
            2   C8y C    16.4665  -29.3881
            3   C8x C    17.6755  -30.0861
            4   C8x C    18.8846  -29.3881
            5   C8y C    18.8846  -27.9920
            6   C8y C    17.6755  -27.2939
            7   X   Br   15.2575  -30.0861
            8   N1b N    20.1123  -27.2829
            9   C5a C    21.3142  -27.9767
            10  C8y C    22.4932  -27.2958
            11  O5a O    21.3146  -29.3877
            12  C8y C    23.6839  -27.9832
            13  C8y C    24.8929  -27.2851
            14  C8x C    24.8929  -25.8890
            15  C8y C    23.7023  -25.2016
            16  C8y C    22.4932  -25.8997
            17  O1a O    21.2658  -25.1909
            18  C1a C    23.6840  -29.3878
            19  N2b N    26.1208  -27.9942 #+
            20  C1d C    23.7022  -23.8038
            21  O3a O    27.4544  -27.1650 #-
            22  O3a O    26.1208  -29.3879
            23  C1a C    25.0983  -23.8038
            24  C1a C    22.3061  -23.8038
            25  C1a C    23.7022  -22.4077
            26  C1d C    17.6755  -25.8980
            27  X   F    16.2794  -25.8980
            28  X   F    19.0716  -25.8980
            29  X   F    17.6755  -24.5019
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   16  17 1
            19   12  18 1
            20   13  19 1
            21   15  20 1
            22   19  21 1
            23   19  22 2
            24   20  23 1
            25   20  24 1
            26   20  25 1
            27    6  26 1
            28   26  27 1
            29   26  28 1
            30   26  29 1
///
ENTRY       D03168                      Drug
NAME        Broperamole (USAN/INN)
FORMULA     C15H18BrN5O
EXACT_MASS  363.0695
MOL_WEIGHT  364.2403
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 33144-79-5
            PubChem: 17397322
            LigandBox: D03168
            NIKKAJI: J19.763G
ATOM        22
            1   N1y N    38.1510  -19.7266
            2   C5a C    36.9448  -19.0212
            3   C1b C    35.7384  -19.7323
            4   C1b C    34.5382  -19.0155
            5   N4y N    33.3141  -19.7031
            6   N5x N    32.1896  -18.8583
            7   N5x N    32.9299  -21.0958
            8   C8y C    31.0358  -19.7148
            9   N5x N    31.5253  -21.0495
            10  C8y C    29.9169  -18.9922
            11  C8x C    29.8785  -17.5932
            12  C8y C    28.6802  -16.8649
            13  C8x C    27.4503  -17.5384
            14  C8x C    27.4188  -18.9374
            15  C8x C    28.6171  -19.6658
            16  X   Br   28.7118  -15.4891
            17  O5a O    36.9429  -17.5928
            18  C1x C    38.1440  -21.0976
            19  C1x C    39.3547  -21.8050
            20  C1x C    40.5727  -21.1101
            21  C1x C    40.5797  -19.7390
            22  C1x C    39.3689  -19.0317
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    8   9 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18    2  17 2
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  22 1
///
ENTRY       D03169                      Drug
NAME        Bucainide maleate (USAN)
FORMULA     C21H35N3. (C4H4O4)2
EXACT_MASS  561.305
MOL_WEIGHT  561.667
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 51481-63-1
            PubChem: 17397323
            LigandBox: D03169
            NIKKAJI: J244.414C
ATOM        40
            1   C2c C    20.5191  -18.0586
            2   N1y N    21.7265  -18.7612
            3   C8y C    19.3115  -18.7612
            4   N2b N    20.5191  -16.6654
            5   C1x C    21.7265  -20.1485
            6   C1x C    22.9338  -18.0471
            7   C8x C    18.1041  -18.0586
            8   C8x C    19.3174  -20.1544
            9   C1b C    19.3057  -15.9688
            10  C1x C    22.9338  -20.8395
            11  C1x C    24.1415  -18.7496
            12  C8x C    16.8965  -18.7612
            13  C8x C    18.1041  -20.8511
            14  N1y N    24.1472  -20.1429
            15  C8x C    16.8965  -20.1544
            16  C1b C    25.3488  -20.8395
            17  C1b C    26.5565  -20.1429
            18  C1b C    27.7697  -20.8336
            19  C1b C    28.9771  -20.1370
            20  C1b C    30.1845  -20.8336
            21  C1a C    31.3978  -20.1370
            22  C1c C    19.3025  -14.5935
            23  C1a C    18.0916  -13.8983
            24  C1a C    20.5081  -13.8935
            25  C6a C    29.7685  -15.1062
            26  C2b C    29.0934  -13.9415
            27  O6a O    29.1689  -16.3464
            28  O6a O    31.1191  -15.0999
            29  C2b C    27.4765  -13.9477
            30  C6a C    26.8075  -15.1185
            31  O6a O    25.4569  -15.1185
            32  O6a O    27.4890  -16.3525
            33  C6a C    29.7685  -15.1062
            34  C2b C    29.0934  -13.9415
            35  C2b C    27.4765  -13.9477
            36  C6a C    26.8075  -15.1185
            37  O6a O    25.4569  -15.1185
            38  O6a O    27.4890  -16.3525
            39  O6a O    29.1689  -16.3464
            40  O6a O    31.1191  -15.0999
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   11  14 1
            22   13  15 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26   25  26 1
            27   25  27 1
            28   25  28 2
            29   26  29 2
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   33  34 1
            34   33  39 1
            35   33  40 2
            36   34  35 2
            37   35  36 1
            38   36  37 1
            39   36  38 2
BRACKET     1    24.3600  -17.1500   24.3600  -13.3000
            1    31.7800  -13.3000   31.7800  -17.1500
            1  2
  ORIGINAL  1   25  26  29  30  31  32  27  28
  REPEAT    1   33  34  35  36  37  38  39  40
///
ENTRY       D03170                      Drug
NAME        Bucindolol hydrochloride (USAN)
FORMULA     C22H25N3O2. HCl
EXACT_MASS  399.1714
MOL_WEIGHT  399.9137
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01462  beta2-Adrenergic receptor antagonist
EFFICACY    Antihypertensive
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 70369-47-0
            PubChem: 17397324
            LigandBox: D03170
ATOM        28
            1   C8x C    19.5952  -17.7197
            2   C8x C    19.5892  -16.3101
            3   C8x C    18.3086  -18.4215
            4   C8y C    18.3086  -15.6082
            5   C8x C    17.0920  -17.7137
            6   C8y C    17.0920  -16.3101
            7   C3b C    15.8756  -15.6082
            8   N3a N    14.6602  -14.9179
            9   O2a O    18.3099  -14.2089
            10  C1b C    19.5225  -13.5107
            11  C1c C    20.7337  -14.2114
            12  C1b C    21.9463  -13.5130
            13  N1b N    23.1573  -14.2140
            14  C1d C    24.3697  -13.5156
            15  O1a O    20.7322  -15.6108
            16  C1b C    25.5597  -14.2044
            17  C8y C    26.7476  -13.5204
            18  C1a C    25.5836  -12.8148
            19  C1a C    23.1560  -12.8148
            20  C8x C    26.7476  -12.1204
            21  C8y C    28.0791  -13.9530
            22  C8y C    28.9020  -12.8204
            23  N4x N    28.0791  -11.6877
            24  C8x C    28.6485  -15.2320
            25  C8x C    30.0408  -15.3783
            26  C8x C    30.8637  -14.2457
            27  C8x C    30.2943  -12.9667
            28  X   Cl   28.0605  -17.5766
BOND        29
            1    13  14 1
            2     6   7 1
            3     7   8 3
            4     5   6 2
            5     4   9 1
            6     1   2 1
            7     9  10 1
            8     1   3 2
            9    10  11 1
            10    2   4 2
            11   11  12 1
            12    3   5 1
            13   12  13 1
            14   15  11 1
            15    4   6 1
            16   14  16 1
            17   16  17 1
            18   14  18 1
            19   14  19 1
            20   17  20 2
            21   17  21 1
            22   21  22 1
            23   22  23 1
            24   20  23 1
            25   21  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 2
///
ENTRY       D03171                      Drug
NAME        Bucromarone (USAN/INN)
FORMULA     C29H37NO4
EXACT_MASS  463.2723
MOL_WEIGHT  463.6084
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 78371-66-1
            PubChem: 17397325
            ChEBI: 188630
            LigandBox: D03171
            NIKKAJI: J32.484A
ATOM        34
            1   C8x C    23.8000  -17.9200
            2   C8x C    23.8000  -16.5200
            3   C8x C    25.0600  -15.8200
            4   C8y C    26.2500  -16.5200
            5   C8y C    26.2500  -17.9200
            6   C8x C    25.0600  -18.6200
            7   O2x O    27.5100  -15.8200
            8   C8y C    28.7000  -16.5200
            9   C8x C    28.7000  -17.9200
            10  C8y C    27.5100  -18.6200
            11  C5a C    29.8900  -15.8200
            12  C8y C    31.0800  -16.5200
            13  O5a O    29.8900  -14.4200
            14  C8x C    32.2700  -15.8200
            15  C8y C    33.5300  -16.5200
            16  C8y C    33.5300  -17.9200
            17  C8y C    32.3400  -18.6200
            18  C8x C    31.0800  -17.9200
            19  O5x O    27.5100  -20.0200
            20  C1a C    32.3400  -20.0200
            21  C1a C    34.7200  -15.8200
            22  O2a O    34.7200  -18.6200
            23  C1b C    35.9800  -17.9200
            24  C1b C    37.1700  -18.6200
            25  C1b C    38.3600  -17.9200
            26  N1c N    39.5500  -18.6200
            27  C1b C    40.7400  -17.9200
            28  C1b C    41.9300  -18.6200
            29  C1b C    43.1200  -17.9200
            30  C1a C    44.3100  -18.6200
            31  C1b C    39.5500  -20.0200
            32  C1b C    40.7400  -20.7200
            33  C1b C    40.7400  -22.1200
            34  C1a C    41.9300  -22.8200
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   10  19 2
            22   17  20 1
            23   15  21 1
            24   16  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
///
ENTRY       D03172                      Drug
NAME        Bucrylate (USAN);
            Bucrilate (INN)
FORMULA     C8H11NO2
EXACT_MASS  153.079
MOL_WEIGHT  153.1784
EFFICACY    Surgical aid (tissue adhesive)
DBLINKS     CAS: 1069-55-2
            PubChem: 17397326
            LigandBox: D03172
            NIKKAJI: J7.235D
ATOM        11
            1   C3b C    15.1900  -15.2600
            2   C2c C    15.1900  -16.6600
            3   C7a C    16.4024  -17.3600
            4   O7a O    17.6149  -16.6600
            5   C2a C    13.9776  -17.3600
            6   O6a O    16.4024  -18.7598
            7   C1b C    18.8460  -17.3710
            8   C1c C    20.0512  -16.6753
            9   C1a C    21.2335  -17.3581
            10  C1a C    20.0516  -15.2604
            11  N3a N    15.1900  -13.8600
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    1  11 3
///
ENTRY       D03174                      Drug
NAME        Bumetrizole (USAN/INN)
FORMULA     C17H18ClN3O
EXACT_MASS  315.1138
MOL_WEIGHT  315.7973
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 3896-11-5
            PubChem: 17397328
            LigandBox: D03174
            NIKKAJI: J8.273B
ATOM        22
            1   N4y N    34.1920  -19.2220
            2   C8y C    35.5880  -19.2337
            3   N5x N    33.3601  -20.3448
            4   N5x N    33.3834  -18.0821
            5   C8x C    36.2686  -20.4610
            6   C8y C    36.2976  -18.0355
            7   C8y C    32.0340  -19.8910
            8   C8y C    32.0514  -18.4950
            9   C8y C    37.6704  -20.4727
            10  C8y C    37.6937  -18.0529
            11  C8x C    30.8183  -20.5774
            12  C8x C    30.8474  -17.7853
            13  C8x C    38.3800  -19.2686
            14  C8y C    29.6143  -19.8678
            15  C8x C    29.6258  -18.4660
            16  X   Cl   28.3864  -20.5630
            17  O1a O    35.6092  -16.8102
            18  C1a C    38.3646  -21.6999
            19  C1d C    38.4165  -16.8326
            20  C1a C    39.1153  -15.6222
            21  C1a C    39.6074  -17.5294
            22  C1a C    37.1948  -16.1179
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 2
            14   12  15 2
            15    7   8 1
            16   10  13 1
            17   14  15 1
            18   14  16 1
            19    6  17 1
            20    9  18 1
            21   10  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
///
ENTRY       D03175                      Drug
NAME        Bunamidine hydrochloride (USAN)
FORMULA     C25H38N2O. HCl
EXACT_MASS  418.2751
MOL_WEIGHT  419.043
EFFICACY    Anthelmintic
DBLINKS     CAS: 1055-55-6
            PubChem: 17397329
            LigandBox: D03175
            NIKKAJI: J349.665A
ATOM        29
            1   X   Cl   28.2100  -21.2800
            2   C8y C    20.0200  -22.4000
            3   C8y C    20.0200  -23.8000
            4   C8y C    21.2324  -24.5000
            5   C8y C    22.4449  -23.8000
            6   C8x C    22.4449  -22.4000
            7   C8x C    21.2324  -21.7000
            8   O2a O    23.6760  -24.5110
            9   C1b C    24.8812  -23.8153
            10  C1b C    26.0635  -24.4981
            11  C1b C    27.2575  -23.8088
            12  C1b C    28.4454  -24.4948
            13  C1b C    29.6365  -23.8071
            14  C1a C    30.8259  -24.4939
            15  C8x C    18.8076  -24.5000
            16  C8x C    18.8076  -25.9000
            17  C8x C    20.0200  -26.6000
            18  C8x C    21.2324  -25.9000
            19  C2c C    18.8076  -21.7000
            20  N1c N    17.6121  -22.3904
            21  N2a N    18.8075  -20.3002
            22  C1b C    16.4247  -21.7049
            23  C1b C    17.6120  -23.7997
            24  C1b C    15.2335  -22.3929
            25  C1b C    14.0440  -21.7062
            26  C1a C    12.8539  -22.3935
            27  C1b C    16.4206  -24.4878
            28  C1b C    15.2355  -23.8036
            29  C1a C    14.0431  -24.4923
BOND        29
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    3  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18    4  18 1
            19    2  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   20  23 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   23  27 1
            28   27  28 1
            29   28  29 1
///
ENTRY       D03176                      Drug
NAME        Bunaprolast (USAN/INN)
FORMULA     C17H20O3
EXACT_MASS  272.1412
MOL_WEIGHT  272.3389
EFFICACY    Antiasthmatic
DBLINKS     CAS: 99107-52-5
            PubChem: 17397330
            LigandBox: D03176
            NIKKAJI: J273.585G
ATOM        20
            1   C8y C    19.9445  -22.0961
            2   C8x C    21.1528  -21.3960
            3   C8y C    21.1528  -19.9959
            4   C8y C    19.9445  -19.2958
            5   C8y C    18.7290  -21.3960
            6   C8y C    18.7290  -19.9959
            7   C8x C    17.5164  -19.2958
            8   C8x C    16.3038  -19.9959
            9   C8x C    16.3038  -21.3960
            10  C8x C    17.5164  -22.0961
            11  O7a O    19.9462  -17.8957
            12  C7a C    21.1596  -17.1972
            13  O6a O    21.1613  -15.7971
            14  C1a C    22.3712  -17.8988
            15  O2a O    19.9462  -23.4962
            16  C1a C    21.1596  -24.1947
            17  C1b C    22.3458  -19.3086
            18  C1b C    23.5505  -20.0058
            19  C1b C    24.7345  -19.3237
            20  C1a C    25.9262  -20.0134
BOND        21
            1     8   9 2
            2     9  10 1
            3    10   5 2
            4     4  11 1
            5     5   1 1
            6    11  12 1
            7     1   2 2
            8    12  13 2
            9     2   3 1
            10   12  14 1
            11    3   4 2
            12    4   6 1
            13    1  15 1
            14    5   6 1
            15   15  16 1
            16    6   7 2
            17    7   8 1
            18    3  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
///
ENTRY       D03177                      Drug
NAME        Bunolol hydrochloride (USAN)
FORMULA     C17H25NO3. HCl
EXACT_MASS  327.1601
MOL_WEIGHT  327.8462
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 31969-05-8
            PubChem: 17397331
            LigandBox: D03177
ATOM        22
            1   O2a O    15.6124  -16.5540
            2   C1b C    16.8103  -15.8493
            3   C1c C    18.0787  -16.5540
            4   C1b C    19.2767  -15.8493
            5   O1a O    18.0787  -17.9635
            6   N1b N    20.4747  -16.5540
            7   C1d C    21.7431  -15.8493
            8   C1a C    22.9411  -16.5540
            9   C1a C    21.7431  -14.6514
            10  C1a C    22.9636  -15.1447
            11  C8y C    15.6123  -17.9200
            12  C8y C    14.3981  -18.6210
            13  C8y C    14.3981  -20.0210
            14  C8x C    15.6105  -20.7210
            15  C8x C    16.8247  -20.0200
            16  C8x C    16.8248  -18.6200
            17  C1x C    13.1857  -17.9210
            18  C1x C    11.9733  -18.6209
            19  C1x C    11.9732  -20.0209
            20  C5x C    13.1857  -20.7210
            21  O5x O    13.1856  -22.1198
            22  X   Cl   23.1862  -21.2875
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  20 1
            22   20  21 2
///
ENTRY       D03178                      Drug
NAME        Bupicomide (USAN/INN)
FORMULA     C10H14N2O
EXACT_MASS  178.1106
MOL_WEIGHT  178.231
EFFICACY    Antihypertensive
DBLINKS     CAS: 22632-06-0
            PubChem: 17397332
            ChEBI: 144424
            LigandBox: D03178
            NIKKAJI: J11.489H
ATOM        13
            1   C8y C    16.1700  -16.1700
            2   C5a C    14.9800  -15.4700
            3   C8x C    16.1700  -17.5700
            4   N5x N    17.3600  -15.4700
            5   N1a N    13.7900  -16.1700
            6   O5a O    14.9800  -14.0700
            7   C8x C    17.3600  -18.2700
            8   C8x C    18.6200  -16.1700
            9   C8y C    18.6200  -17.5700
            10  C1b C    19.8100  -18.3400
            11  C1b C    21.0700  -17.6400
            12  C1b C    22.2600  -18.3400
            13  C1a C    23.4500  -17.6400
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8   9 1
///
ENTRY       D03179                      Drug
NAME        Buquinolate (USAN/INN)
FORMULA     C20H27NO5
EXACT_MASS  361.1889
MOL_WEIGHT  361.4321
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 5486-03-3
            PubChem: 17397333
            LigandBox: D03179
            NIKKAJI: J7.986C
ATOM        26
            1   C8y C    16.8307  -13.2133
            2   C8y C    16.8307  -14.5699
            3   C8y C    18.0068  -12.5203
            4   C8x C    15.6544  -12.5436
            5   C8x C    15.6544  -15.2513
            6   N5x N    18.0184  -15.2454
            7   C8y C    19.1888  -13.2074
            8   C8y C    14.4957  -13.2133
            9   C8y C    14.4957  -14.5699
            10  C8x C    19.1714  -14.5059
            11  C7a C    20.3476  -12.5263
            12  O2a O    13.3313  -15.2337
            13  O7a O    21.5063  -13.1958
            14  O6a O    20.3417  -11.1928
            15  C1b C    22.8979  -12.2934
            16  C1a C    24.1492  -12.9319
            17  O1a O    18.0025  -11.1301
            18  C1b C    13.3236  -16.6598
            19  C1c C    12.0896  -17.3636
            20  C1a C    10.8947  -16.6650
            21  C1a C    12.0822  -18.7597
            22  O2a O    13.2861  -12.5154
            23  C1b C    13.2859  -11.1301
            24  C1c C    12.0839  -10.4364
            25  C1a C    10.8940  -11.1237
            26  C1a C    12.0835   -9.0303
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 1
            16    8   9 1
            17   15  16 1
            18    3  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23    8  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
///
ENTRY       D03180                      Drug
NAME        Butabarbital (USP);
            Secbutabarbital (BAN)
FORMULA     C10H16N2O3
EXACT_MASS  212.1161
MOL_WEIGHT  212.2456
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      Same as: C07827
            Chemical structure group: DG01308
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 125-40-6
            PubChem: 17397334
            ChEBI: 3228
            LigandBox: D03180
            NIKKAJI: J5.371F
ATOM        15
            1   C1z C    34.1308  -18.6492
            2   C5x C    32.9353  -17.9668
            3   C5x C    34.1308  -20.0663
            4   C1c C    35.5187  -18.6433
            5   C1b C    34.1891  -17.2437
            6   N1x N    31.7107  -18.6492
            7   O5x O    32.9353  -16.5731
            8   N1x N    32.9353  -20.7661
            9   O5x O    35.3438  -20.7661
            10  C1b C    36.2128  -17.4304
            11  C1a C    36.2244  -19.8564
            12  C1a C    35.3962  -16.5265
            13  C5x C    31.7107  -20.0663
            14  C1a C    37.6065  -17.4304
            15  O5x O    30.4919  -20.7661
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15    8  13 1
///
ENTRY       D03181                      Drug
NAME        Butacetin (USAN)
FORMULA     C12H17NO2
EXACT_MASS  207.1259
MOL_WEIGHT  207.2689
CLASS       Anti-inflammatory
             DG01981  Anilide derivative, anti-inflammatory
EFFICACY    Analgesic, Antidepressant
COMMENT     Acetanilide derivative
DBLINKS     CAS: 2109-73-1
            PubChem: 17397335
            LigandBox: D03181
            NIKKAJI: J7.326A
ATOM        15
            1   C8y C    18.4320  -12.5427
            2   C8x C    18.4320  -13.9467
            3   C8x C    17.2204  -11.8437
            4   N1b N    19.6495  -11.8496
            5   C8x C    17.2204  -14.6457
            6   C8x C    16.0087  -12.5427
            7   C5a C    20.8612  -12.5427
            8   C8y C    16.0087  -13.9467
            9   C1a C    22.0669  -11.8496
            10  O5a O    20.8612  -13.9467
            11  O2a O    14.7912  -14.6514
            12  C1d C    13.5796  -13.9467
            13  C1a C    12.3672  -13.2467
            14  C1a C    14.2890  -12.7228
            15  C1a C    12.8849  -15.1453
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12    6   8 2
            13   12  13 1
            14   12  14 1
            15   12  15 1
///
ENTRY       D03182                      Drug
NAME        Butalbital (USP/INN);
            Sandoptal (TN)
FORMULA     C11H16N2O3
EXACT_MASS  224.1161
MOL_WEIGHT  224.2563
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      Product (mixture): D11561<US> D11850<US> D11851<US> D11859<US> D11860<US>
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
INTERACTION  
DBLINKS     CAS: 77-26-9
            PubChem: 17397336
            ChEBI: 102524
            LigandBox: D03182
            NIKKAJI: J4.555A
ATOM        16
            1   C1z C    16.9456  -13.9010
            2   C5x C    16.9456  -15.3018
            3   C5x C    15.7317  -13.2006
            4   C1b C    18.6847  -13.9010
            5   C1b C    16.9399  -12.5060
            6   N1x N    15.7317  -16.0079
            7   O5x O    18.1597  -16.0079
            8   N1x N    14.5119  -13.9010
            9   O5x O    15.7317  -11.7998
            10  C1c C    19.6534  -12.6928
            11  C2b C    18.1538  -11.8056
            12  C5x C    14.5119  -15.3018
            13  C1a C    21.0542  -12.6928
            14  C2a C    18.1538  -10.4108
            15  O5x O    13.2980  -16.0079
            16  C1a C    19.1404  -11.3740
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15    8  12 1
            16   10  16 1
///
ENTRY       D03183                      Drug
NAME        Butamben picrate (USAN)
FORMULA     (C11H15NO2)2. C6H3N3O7
EXACT_MASS  615.2177
MOL_WEIGHT  615.5885
REMARK      Chemical structure group: DG02875
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 577-48-0
            PubChem: 17397337
            ChEBI: 86300
            LigandBox: D03183
            NIKKAJI: J98.375F
ATOM        44
            1   C8x C    32.4225  -15.7757
            2   C8y C    32.4225  -14.3749
            3   C8x C    31.2066  -13.6746
            4   C8y C    29.9977  -14.3749
            5   C8y C    29.9977  -15.7757
            6   C8y C    31.2066  -16.4760
            7   N2b N    33.6352  -13.6741 #+
            8   O3a O    34.8487  -14.3737
            9   O3a O    33.7045  -12.2733 #-
            10  O1a O    28.7841  -16.4752
            11  N2b N    28.7928  -13.6803 #+
            12  O3a O    27.5739  -14.3853
            13  O3a O    28.7925  -12.2486 #-
            14  N2b N    31.2050  -17.8468 #+
            15  O3a O    29.9979  -18.5418
            16  O3a O    32.4220  -18.5514 #-
            17  C8y C    17.3165  -15.6447
            18  C7a C    18.5043  -16.3434
            19  C8x C    17.3165  -14.2472
            20  C8x C    16.1286  -16.3434
            21  O7a O    19.7621  -15.6447
            22  O6a O    18.5043  -17.7409
            23  C8x C    16.1286  -13.5485
            24  C8x C    14.8708  -15.6447
            25  C1b C    20.9499  -16.3434
            26  C8y C    14.8708  -14.2472
            27  C1b C    22.1378  -15.6447
            28  N1a N    13.6830  -13.5485
            29  C1b C    23.3955  -16.3434
            30  C1a C    24.5833  -15.6447
            31  C8y C    17.3165  -15.6447
            32  C7a C    18.5043  -16.3434
            33  O7a O    19.7621  -15.6447
            34  C1b C    20.9499  -16.3434
            35  C1b C    22.1378  -15.6447
            36  C1b C    23.3955  -16.3434
            37  C1a C    24.5833  -15.6447
            38  O6a O    18.5043  -17.7409
            39  C8x C    17.3165  -14.2472
            40  C8x C    16.1286  -13.5485
            41  C8y C    14.8708  -14.2472
            42  N1a N    13.6830  -13.5485
            43  C8x C    14.8708  -15.6447
            44  C8x C    16.1286  -16.3434
BOND        44
            1     2   3 1
            2     7   9 1
            3     3   4 2
            4     5  10 1
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8     2   7 1
            9     1   2 2
            10    7   8 2
            11    4  11 1
            12   11  12 2
            13   11  13 1
            14    6  14 1
            15   14  15 2
            16   14  16 1
            17   17  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   24  26 1
            31   31  32 1
            32   31  39 2
            33   31  44 1
            34   32  33 1
            35   32  38 2
            36   39  40 1
            37   44  43 2
            38   33  34 1
            39   40  41 2
            40   34  35 1
            41   41  42 1
            42   35  36 1
            43   36  37 1
            44   43  41 1
BRACKET     1    11.8300  -18.3400   11.8300  -12.5300
            1    26.2500  -12.5300   26.2500  -18.3400
            1  2
  ORIGINAL  1   17  18  21  25  27  29  30  22  19  23  26  28  24  20
  REPEAT    1   31  32  33  34  35  36  37  38  39  40  41  42  43  44
///
ENTRY       D03184                      Drug
NAME        Butamirate citrate (USAN)
FORMULA     C18H29NO3. C6H8O7
EXACT_MASS  499.2417
MOL_WEIGHT  499.5513
REMARK      ATC code: R05DB13
            Chemical structure group: DG01088
EFFICACY    Antitussive
DBLINKS     CAS: 18109-81-4
            PubChem: 17397338
            LigandBox: D03184
            NIKKAJI: J262.793K
ATOM        35
            1   C8x C    12.9697  -16.1672
            2   C8x C    12.9697  -17.5746
            3   C8x C    14.1885  -18.2784
            4   C8x C    15.4074  -17.5746
            5   C8x C    15.4074  -16.1672
            6   C8y C    14.1885  -15.4635
            7   C1c C    14.1885  -14.0563
            8   C1b C    12.9528  -13.3426
            9   C7a C    15.3905  -13.3622
            10  C1a C    11.7424  -14.0414
            11  O7a O    16.5840  -14.0512
            12  C1b C    17.7817  -13.3596
            13  C1b C    18.9773  -14.0499
            14  O6a O    15.3907  -11.9452
            15  O2a O    20.1739  -13.3590
            16  C1b C    21.3701  -14.0496
            17  C1b C    22.5664  -13.3588
            18  N1c N    23.7628  -14.0495
            19  C1b C    24.9590  -13.3588
            20  C1a C    26.1555  -14.0495
            21  C1b C    23.7629  -15.4633
            22  C1a C    24.9620  -16.1556
            23  C1d C    32.0596  -15.4951
            24  C1b C    30.8420  -16.1951
            25  C1b C    33.2772  -16.1890
            26  C6a C    32.7536  -14.2714
            27  O1a O    31.3477  -14.2714
            28  C6a C    29.6301  -15.5009
            29  C6a C    33.2654  -17.5952
            30  O6a O    32.0419  -13.0481
            31  O6a O    34.1655  -14.2714
            32  O6a O    28.4126  -16.2068
            33  O6a O    29.6187  -14.0951
            34  O6a O    34.4832  -18.3009
            35  O6a O    32.0419  -18.2950
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1
            22   21  22 1
            23   23  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   29  35 2
///
ENTRY       D03185                      Drug
NAME        Butamisole hydrochloride (USAN)
FORMULA     C15H19N3OS. HCl
EXACT_MASS  325.1016
MOL_WEIGHT  325.8568
EFFICACY    Anthelmintic (veterinary)
COMMENT     Imidazothiazole derivative
DBLINKS     CAS: 54400-62-3
            PubChem: 17397339
            LigandBox: D03185
            NIKKAJI: J244.932C
ATOM        21
            1   X   Cl   19.6879  -27.7318
            2   C2y C    18.1300  -21.9800
            3   N1y N    18.1300  -23.3800
            4   C1x C    19.4600  -23.8700
            5   C1x C    20.3000  -22.6800
            6   S2x S    19.4600  -21.5600
            7   N2x N    16.8000  -21.5600
            8   C1y C    15.9600  -22.6800
            9   C1x C    16.8000  -23.8700
            10  C8y C    14.5600  -22.6800
            11  C8x C    13.8600  -21.4900
            12  C8x C    12.4600  -21.4900
            13  C8x C    11.7600  -22.6800
            14  C8y C    12.4600  -23.9400
            15  C8x C    13.8600  -23.9400
            16  N1b N    11.7600  -25.1300
            17  C5a C    10.3600  -25.1300
            18  O5a O     9.6600  -23.9176
            19  C1c C     9.6600  -26.3424
            20  C1a C     8.2602  -26.3424
            21  C1a C    10.3504  -27.5379
BOND        22
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     2   7 2
            7     7   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 2
            20   17  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D03186                      Drug
NAME        Butane (NF)
FORMULA     C4H10
EXACT_MASS  58.0783
MOL_WEIGHT  58.1222
REMARK      Same as: C21390
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 106-97-8
            PubChem: 17397340
            PDB-CCD: NBU
            LigandBox: D03186
            NIKKAJI: J4.041J
ATOM        4
            1   C1a C    12.1100  -13.8600
            2   C1b C    13.3224  -13.1600
            3   C1b C    14.5349  -13.8600
            4   C1a C    15.7473  -13.1600
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
///
ENTRY       D03187                      Drug
NAME        Butaprost (USAN/INN)
FORMULA     C24H40O5
EXACT_MASS  408.2876
MOL_WEIGHT  408.5714
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
EFFICACY    Bronchodilator, Prostaglandin E2 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     CAS: 69648-38-0
            PubChem: 17397341
            LigandBox: D03187
            NIKKAJI: J22.802H
ATOM        29
            1   C1y C     7.2903   -9.7199
            2   C1y C     7.2838  -11.1299
            3   C5x C     5.9512   -9.2800
            4   C1b C     8.5193   -8.3277
            5   C1y C     5.9384  -11.5569
            6   C2b C     8.5000  -12.5351
            7   C1x C     5.1235  -10.4184
            8   O5x O     5.5179   -7.9411
            9   C1b C     9.7353   -9.0328
            10  O1a O     5.4920  -12.6781
            11  C2b C     9.7158  -11.8299
            12  C1b C    10.9385  -12.5351
            13  C1c C    12.1544  -11.8299
            14  C1z C    13.3770  -12.5351
            15  C1b C    14.5930  -11.8299
            16  C1b C    15.8091  -12.5351
            17  C1a C    17.0316  -11.8299
            18  O1a O    12.1528  -10.4303
            19  C1x C    12.3871  -13.5250
            20  C1x C    13.3770  -14.5150
            21  C1x C    14.3670  -13.5250
            22  C1b C    10.9463   -8.3367
            23  C1b C    12.1347   -9.0260
            24  C1b C    13.3282   -8.3400
            25  C1b C    14.5138   -9.0276
            26  C7a C    15.7086   -8.3408
            27  O7a O    16.8936   -9.0280
            28  C1a C    18.0887   -8.3409
            29  O6a O    15.7115   -6.9304
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    5   7 1
            18   13  18 1 #Up
            19   14  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23    9  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   26  29 2
///
ENTRY       D03188                      Drug
NAME        Butedronate tetrasodium (USAN);
            Teceos (TN)
FORMULA     C5H6O10P2. 4Na
EXACT_MASS  379.9027
MOL_WEIGHT  380.0017
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
EFFICACY    Diagnostic aid (bone imaging)
INTERACTION  
DBLINKS     CAS: 97772-98-0
            PubChem: 17397342
            LigandBox: D03188
ATOM        21
            1   Z   Na   25.4744  -19.7927 #+
            2   C1c C    19.1601  -16.4078
            3   P1b P    18.0651  -16.4018
            4   P1b P    20.2198  -16.4078
            5   O1c O    18.0651  -17.9032 #-
            6   O1c O    16.4593  -16.3495 #-
            7   O1c O    18.0651  -14.9008
            8   O1c O    20.2080  -17.9032
            9   O1c O    21.6444  -16.3731
            10  O1c O    20.2198  -14.9008
            11  C1c C    19.1567  -20.3698
            12  C1b C    17.9610  -21.0584
            13  C6a C    20.3857  -21.0815
            14  O6a O    21.5920  -20.3869 #-
            15  O6a O    20.3839  -22.4699
            16  C6a C    16.7761  -20.3725
            17  O6a O    15.5820  -21.0603 #-
            18  O6a O    16.7776  -18.9702
            19  Z   Na   25.4744  -19.7927 #+
            20  Z   Na   25.4744  -19.7927 #+
            21  Z   Na   25.4744  -19.7927 #+
BOND        16
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     4  10 2
            9     2  11 1
            10   11  12 1
            11   11  13 1
            12   13  14 1
            13   13  15 2
            14   12  16 1
            15   16  17 1
            16   16  18 2
BRACKET     1    24.5700  -20.5800   24.5700  -18.9000
            1    27.0900  -18.9000   27.0900  -20.5800
            1  4
  ORIGINAL  1    1
  REPEAT    1   19  20  21
///
ENTRY       D03189                      Drug
NAME        Buthiazide (USAN);
            Butizide (INN)
FORMULA     C11H16ClN3O4S2
EXACT_MASS  353.0271
MOL_WEIGHT  353.8454
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Antihypertensive, Diuretic
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 2043-38-1
            PubChem: 17397343
            LigandBox: D03189
            NIKKAJI: J7.860C
ATOM        21
            1   C8y C    34.6537  -19.8154
            2   C8y C    34.6537  -18.4151
            3   C8x C    35.8440  -20.5156
            4   N1x N    33.3933  -20.5156
            5   C8x C    35.8440  -17.7149
            6   S2x S    33.3933  -17.7149
            7   C8y C    37.1043  -19.8154
            8   C1y C    32.2029  -19.8154
            9   C8y C    37.1043  -18.4151
            10  N1x N    32.2029  -18.4851
            11  O3c O    32.2029  -17.0147
            12  O3c O    34.5836  -17.0147
            13  C1b C    31.0127  -20.5156
            14  S4a S    38.2946  -17.7149
            15  C1c C    29.7524  -19.8154
            16  O3c O    39.4849  -17.0147
            17  N1a N    39.3448  -18.6251
            18  O3c O    37.2443  -16.7347
            19  X   Cl   38.2946  -20.5156
            20  C1a C    28.5514  -20.5355
            21  C1a C    29.7296  -18.4286
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   14  18 2
            18    7   9 1
            19    8  10 1
            20    7  19 1
            21   15  20 1
            22   15  21 1
///
ENTRY       D03190                      Drug
NAME        Butikacin (USAN/INN)
FORMULA     C22H45N5O12
EXACT_MASS  571.3065
MOL_WEIGHT  571.619
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 59733-86-7
            PubChem: 17397344
            LigandBox: D03190
            NIKKAJI: J17.983C
ATOM        39
            1   C1y C    16.3800  -20.1600
            2   C1y C    16.3800  -21.5600
            3   C1y C    17.5700  -22.2600
            4   C1y C    18.8300  -21.5600
            5   C1y C    18.8300  -20.1600
            6   O2x O    17.5700  -19.4600
            7   O2a O    20.0200  -19.4600
            8   C1y C    21.2100  -18.7600
            9   C1y C    22.4000  -19.4600
            10  C1x C    23.6600  -18.7600
            11  C1y C    23.6600  -17.3600
            12  C1y C    22.4000  -16.6600
            13  C1y C    21.2100  -17.3600
            14  O2a O    22.4000  -15.2600
            15  C1y C    23.5900  -14.5600
            16  C1b C    15.1900  -19.4600
            17  O1a O    14.0000  -20.1600
            18  O1a O    15.1900  -22.2600
            19  N1a N    17.5700  -23.6600
            20  O1a O    20.0200  -22.2600
            21  N1b N    22.4000  -20.8600
            22  C1b C    23.5900  -21.5600
            23  C1c C    24.8500  -20.8600
            24  C1b C    26.0400  -21.5600
            25  C1b C    27.2300  -20.8600
            26  N1a N    28.4900  -21.5600
            27  O2x O    24.8500  -15.2600
            28  C1y C    26.0400  -14.5600
            29  C1y C    26.0400  -13.1600
            30  C1y C    24.7800  -12.4600
            31  C1y C    23.5900  -13.1600
            32  C1b C    27.3000  -15.2600
            33  N1a N    27.3000  -16.6600
            34  O1a O    27.2300  -12.3900
            35  O1a O    24.7800  -11.0600
            36  O1a O    22.4000  -12.4600
            37  O1a O    24.8500  -19.4600
            38  N1a N    24.7800  -16.6600
            39  O1a O    20.0200  -16.6600
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   23  37 1 #Up
            40   11  38 1 #Up
            41   13  39 1 #Up
///
ENTRY       D03191                      Drug
NAME        Butilfenin (USAN/INN)
FORMULA     C16H22N2O5
EXACT_MASS  322.1529
MOL_WEIGHT  322.3563
EFFICACY    Diagnostic aid (hepatic function determination)
COMMENT     Methyliminodiacetic acid derivative
DBLINKS     CAS: 66292-52-2
            PubChem: 17397345
            LigandBox: D03191
            NIKKAJI: J18.645G
ATOM        23
            1   C8x C    13.5100  -22.6800
            2   C8y C    13.5100  -24.0800
            3   C8x C    14.7224  -24.7800
            4   C8x C    15.9349  -24.0800
            5   C8y C    15.9349  -22.6800
            6   C8x C    14.7224  -21.9800
            7   N1b N    17.1660  -21.9690
            8   C5a C    18.3712  -22.6647
            9   C1b C    19.5535  -21.9819
            10  N1c N    20.7475  -22.6712
            11  O5a O    18.3716  -24.0796
            12  C1b C    21.9354  -21.9852
            13  C1b C    20.7477  -24.0797
            14  C6a C    21.9394  -24.7678
            15  O6a O    23.1245  -24.0835
            16  O6a O    21.9397  -26.1797
            17  C6a C    21.9354  -20.5852
            18  O6a O    23.1308  -19.8948
            19  O6a O    20.7017  -19.8729
            20  C1b C    12.2976  -24.7800
            21  C1b C    11.1021  -24.0896
            22  C1b C     9.9147  -24.7751
            23  C1a C     8.7235  -24.0871
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12   10  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   12  17 1
            18   17  18 1
            19   17  19 2
            20    2  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
///
ENTRY       D03192                      Drug
NAME        Butirosin sulfate (USAN)
FORMULA     C21H41N5O12. 2H2SO4. 2H2O
EXACT_MASS  787.2311
MOL_WEIGHT  787.7641
EFFICACY    Antibacterial
DBLINKS     CAS: 51022-98-1
            PubChem: 17397346
            NIKKAJI: J2.200.414J
ATOM        50
            1   O1a O    17.3481  -18.5373
            2   C1y C    18.5373  -17.8378
            3   C1y C    19.7965  -18.6073
            4   C1x C    20.9856  -17.9077
            5   C1y C    20.9856  -16.5087
            6   C1y C    19.7965  -15.8092
            7   C1y C    18.5373  -16.5087
            8   N1b N    19.7965  -20.0063
            9   O2a O    17.3481  -15.8092
            10  N1a N    22.2448  -15.8092
            11  O2a O    19.7965  -14.4101
            12  C1y C    20.9856  -13.7106
            13  O2x O    22.1748  -14.4101
            14  C1y C    23.3640  -13.7106
            15  C1y C    23.3640  -12.3116
            16  C1y C    22.1748  -11.6121
            17  C1y C    20.9856  -12.3116
            18  C1b C    24.6232  -14.4101
            19  N1a N    19.7265  -11.6121
            20  O1a O    22.1748  -10.2130
            21  O1a O    24.5532  -11.6121
            22  N1a N    24.6232  -15.8092
            23  C1y C    14.1303  -17.5580
            24  C1y C    15.5294  -17.5580
            25  C1y C    15.9491  -16.2289
            26  O2x O    14.8299  -15.3895
            27  C1y C    13.7106  -16.2289
            28  C1b C    12.3815  -15.8092
            29  O1a O    11.3322  -16.7186
            30  O1a O    13.2909  -18.6772
            31  O1a O    16.3688  -18.6772
            32  C5a C    20.9856  -20.7058
            33  C1c C    22.2448  -20.0063
            34  C1b C    23.4340  -20.7058
            35  C1b C    24.6232  -20.0063
            36  N1a N    25.8823  -20.7058
            37  O5a O    20.9856  -22.1049
            38  O1a O    22.2448  -18.6073
            39  S4a S    32.8300  -13.7900
            40  O1d O    32.8300  -12.3900
            41  O1d O    32.8300  -15.1900
            42  O1d O    31.4300  -13.7900
            43  O1d O    34.2300  -13.7900
            44  O0  O    32.4800  -18.6200
            45  O0  O    32.4800  -20.3700
            46  S4a S    32.8300  -13.7900
            47  O1d O    32.8300  -12.3900
            48  O1d O    32.8300  -15.1900
            49  O1d O    31.4300  -13.7900
            50  O1d O    34.2300  -13.7900
BOND        48
            1     2   1 1 #Down
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     3   8 1 #Up
            9     7   9 1 #Up
            10    5  10 1 #Up
            11    6  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1 #Up
            20   17  19 1 #Down
            21   16  20 1 #Up
            22   15  21 1 #Down
            23   18  22 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   27  28 1 #Up
            30   28  29 1
            31   23  30 1 #Either
            32   24  31 1 #Down
            33   25   9 1 #Up
            34    8  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  37 2
            40   33  38 1 #Up
            41   39  40 2
            42   39  41 2
            43   39  42 1
            44   39  43 1
            45   46  47 2
            46   46  48 2
            47   46  49 1
            48   46  50 1
BRACKET     1    29.4000  -16.3100   29.4000  -11.0600
            1    36.4000  -11.0600   36.4000  -16.3100
            1  2
  ORIGINAL  1   39  40  41  42  43
  REPEAT    1   46  47  48  49  50
///
ENTRY       D03193                      Drug
NAME        Butixirate (USAN/INN)
FORMULA     C16H16O2. C12H17N
EXACT_MASS  415.2511
MOL_WEIGHT  415.5671
EFFICACY    Analgesic, Antirheumatic
COMMENT     Components: trans-4-Phenylcyclohexylamine, Xenbucin [DR:D06337]
DBLINKS     CAS: 19992-80-4
            PubChem: 17397347
            LigandBox: D03193
            NIKKAJI: J281.152I
ATOM        31
            1   C8x C    21.7863  -11.8723
            2   C8y C    21.7863  -13.2718
            3   C8x C    23.0012  -13.9716
            4   C8x C    24.2091  -13.2718
            5   C8x C    24.2091  -11.8723
            6   C8x C    23.0012  -11.1725
            7   C8y C    20.5745  -13.9721
            8   C8x C    19.3650  -13.2694
            9   C8x C    18.1534  -13.9699
            10  C8y C    18.1541  -15.3694
            11  C8x C    19.3665  -16.0685
            12  C8x C    20.5781  -15.3681
            13  C1c C    16.9423  -16.0699
            14  C6a C    15.7301  -15.3706
            15  C1b C    16.9432  -17.4694
            16  O6a O    15.7293  -13.9711
            17  O6a O    14.5184  -16.0711
            18  C1a C    15.7183  -18.1775
            19  C1y C    27.7241  -16.9882
            20  C1x C    28.9287  -17.6835
            21  C1x C    30.1403  -16.9838
            22  C1y C    30.1403  -15.5846
            23  C1x C    28.9357  -14.8893
            24  C1x C    27.7240  -15.5890
            25  N1a N    31.3575  -14.8816
            26  C8x C    24.0702  -17.6988
            27  C8x C    24.0702  -19.0980
            28  C8x C    25.2820  -19.7975
            29  C8x C    26.4938  -19.0980
            30  C8y C    26.4938  -17.6988
            31  C8x C    25.2820  -16.9992
BOND        33
            1     4   5 2
            2     5   6 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12   7 1
            9     6   1 2
            10   10  13 1
            11    2   7 1
            12   13  14 1
            13    1   2 1
            14   13  15 1
            15    2   3 2
            16   14  16 2
            17    3   4 1
            18   14  17 1
            19   15  18 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   19  24 1
            26   22  25 1 #Down
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   19  30 1 #Up
///
ENTRY       D03194                      Drug
NAME        Butonate (USAN/INN)
FORMULA     C8H14Cl3O5P
EXACT_MASS  325.9644
MOL_WEIGHT  327.5265
REMARK      Same as: C18967
EFFICACY    Anthelmintic
COMMENT     Organophosphorous compound
DBLINKS     CAS: 126-22-7
            PubChem: 17397348
            ChEBI: 82106
            LigandBox: D03194
            NIKKAJI: J5.551D
ATOM        17
            1   P1b P    22.3471  -16.3267
            2   O2b O    20.8906  -16.3267
            3   O2b O    22.3471  -17.7253
            4   O3b O    22.2956  -14.9218
            5   C1c C    23.7005  -16.3333
            6   C1a C    20.1761  -15.0884
            7   C1a C    21.1287  -18.4289
            8   C1d C    25.2637  -14.2539
            9   O7a O    24.3919  -17.5436
            10  X   Cl   26.4906  -14.9657
            11  X   Cl   24.0689  -13.5607
            12  X   Cl   26.1136  -13.1240
            13  C7a C    25.7599  -17.5505
            14  O6a O    26.4576  -16.3562
            15  C1b C    26.4622  -18.7812
            16  C1b C    27.8597  -18.7881
            17  C1a C    28.5417  -19.9828
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
///
ENTRY       D03195                      Drug
NAME        Butopamine (USAN/INN)
FORMULA     C18H23NO3
EXACT_MASS  301.1678
MOL_WEIGHT  301.3801
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Dopamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 66734-12-1
            PubChem: 17397349
            ChEBI: 82648
            LigandBox: D03195
            NIKKAJI: J18.644I
ATOM        22
            1   C8y C    16.7300  -17.0100
            2   C8x C    15.5400  -16.3800
            3   C8x C    16.7300  -18.4100
            4   C1c C    17.9900  -16.3100
            5   C8x C    14.3500  -17.0800
            6   C8x C    15.5400  -19.1800
            7   C1b C    19.1800  -17.0100
            8   C8y C    14.3500  -18.4800
            9   N1b N    20.3700  -16.3800
            10  O1a O    13.0900  -19.1800
            11  C1c C    21.6300  -17.0800
            12  C1b C    22.8200  -16.3800
            13  C1b C    24.0100  -17.0800
            14  C8y C    25.2700  -16.3800
            15  C8x C    26.4600  -17.0800
            16  C8x C    25.2700  -14.9800
            17  C8x C    27.6500  -16.3800
            18  C8x C    26.4600  -14.2800
            19  C8y C    27.6500  -14.9800
            20  O1a O    28.9100  -14.2800
            21  C1a C    21.6300  -18.4100
            22  O1a O    17.9900  -14.9100
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    6   8 1
            21   18  19 1
            22   11  21 1 #Up
            23    4  22 1 #Up
///
ENTRY       D03196                      Drug
NAME        Butoprozine hydrochloride (USAN)
FORMULA     C28H38N2O2. HCl
EXACT_MASS  470.27
MOL_WEIGHT  471.0745
EFFICACY    Anti-anginal, Antiarrhythmic
DBLINKS     CAS: 62134-34-3
            PubChem: 17397350
            LigandBox: D03196
            NIKKAJI: J245.003H
ATOM        33
            1   C8x C    18.7656  -14.4670
            2   C8y C    18.7656  -13.0634
            3   C8x C    19.9587  -12.3616
            4   C8x C    21.1518  -13.0634
            5   C8y C    21.1518  -14.4670
            6   C8x C    19.9587  -15.1689
            7   O2a O    22.4151  -15.1689
            8   C5a C    17.5023  -12.3616
            9   C8y C    16.3092  -13.0634
            10  O5a O    17.5023  -10.9579
            11  C1b C    23.6082  -14.4670
            12  C1b C    24.8014  -15.1689
            13  C1b C    25.9945  -14.4670
            14  N1c N    27.1876  -15.1689
            15  C1b C    28.3807  -14.4670
            16  C1b C    27.1876  -16.5725
            17  C1b C    28.3807  -17.2744
            18  C1b C    28.3807  -18.6780
            19  C1a C    29.5738  -19.3799
            20  C1b C    29.5738  -15.1689
            21  C1b C    30.7669  -14.4670
            22  C1a C    31.9600  -15.1689
            23  C8y C    16.3092  -14.4634
            24  N4y N    14.9777  -12.6308
            25  C8y C    14.1548  -13.7634
            26  C8x C    14.9777  -14.8960
            27  C1b C    17.4550  -15.2956
            28  C1a C    17.4550  -16.6956
            29  C8x C    14.4083  -11.3518
            30  C8x C    13.0160  -11.2055
            31  C8x C    12.1930  -12.3381
            32  C8x C    12.7625  -13.6170
            33  X   Cl   29.7323  -12.1570
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   15  20 1
            21   20  21 1
            22   21  22 1
            23    9  23 2
            24    9  24 1
            25   24  25 1
            26   25  26 2
            27   23  26 1
            28   23  27 1
            29   27  28 1
            30   24  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   25  32 1
///
ENTRY       D03197                      Drug
NAME        Butorphanol (USAN/INN)
FORMULA     C21H29NO2
EXACT_MASS  327.2198
MOL_WEIGHT  327.4605
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C06863
            ATC code: N02AF01
            Chemical structure group: DG00821
            Product (DG00821): D00837<US>
EFFICACY    Analgesic, Antitussive, Opioid receptor agonist/antagonist
COMMENT     Opioid alkaloid, morphinan
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 42408-82-2
            PubChem: 17397351
            ChEBI: 3242
            LigandBox: D03197
            NIKKAJI: J16.487I
ATOM        24
            1   C1z C    31.7771  -18.9290
            2   C1z C    32.9418  -19.6104
            3   C8y C    31.7771  -17.5721
            4   C1x C    33.0640  -18.0555
            5   C1x C    30.5949  -19.5929
            6   C1y C    34.1299  -18.8766
            7   C1x C    32.9418  -20.9616
            8   O1a O    34.1182  -20.3676
            9   C8y C    32.9477  -16.8966
            10  C8x C    30.5890  -16.8966
            11  C1x C    35.3121  -18.0496
            12  C1x C    30.5832  -20.9499
            13  N1y N    35.3121  -19.5346
            14  C1x C    34.1940  -17.5838
            15  C1x C    31.7595  -21.6255
            16  C8x C    32.9477  -15.5395
            17  C8y C    30.5890  -15.5395
            18  C1b C    36.6632  -19.5346
            19  C8x C    31.7828  -14.8582
            20  O1a O    29.4184  -14.8582
            21  C1y C    37.3445  -20.7111
            22  C1x C    36.9951  -22.0215
            23  C1x C    38.6666  -21.0546
            24  C1x C    38.3113  -22.3650
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   13  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24    9  14 1
            25   13  11 1 #Up
            26   12  15 1
            27   17  19 1
            28   23  24 1
///
ENTRY       D03198                      Drug
NAME        Butoxamine hydrochloride (USAN)
FORMULA     C15H25NO3. HCl
EXACT_MASS  303.1601
MOL_WEIGHT  303.8248
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01462  beta2-Adrenergic receptor antagonist
EFFICACY    Antidiabetic, Antidyslipidemia (hyperlipoproteinemic)
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 5696-15-1
            PubChem: 17397352
            LigandBox: D03198
            NIKKAJI: J349.755K
ATOM        20
            1   C8x C    17.2123  -18.4361
            2   C8y C    17.2123  -19.8362
            3   C8x C    18.4278  -20.5363
            4   C8x C    19.6362  -19.8362
            5   C8y C    19.6362  -18.4361
            6   C8y C    18.4278  -17.7360
            7   O2a O    16.0000  -20.5370
            8   C1a C    14.7873  -19.8376
            9   O2a O    20.8493  -17.7370
            10  C1a C    22.0612  -18.4379
            11  C1c C    18.4295  -16.3359
            12  C1c C    19.6429  -15.6373
            13  N1b N    20.8547  -16.3389
            14  C1d C    22.0681  -15.6404
            15  C1a C    23.2797  -16.3420
            16  C1a C    22.0698  -14.2403
            17  O1a O    17.2179  -15.6343
            18  C1a C    19.6442  -14.2102
            19  C1a C    23.2805  -14.9404
            20  X   Cl   27.6850  -17.8704
BOND        19
            1     5   9 1
            2     2   3 1
            3     9  10 1
            4     3   4 2
            5     6  11 1
            6     4   5 1
            7    11  12 1
            8     5   6 2
            9    12  13 1
            10    6   1 1
            11   13  14 1
            12   14  15 1
            13    2   7 1
            14   14  16 1
            15   11  17 1
            16    7   8 1
            17    1   2 2
            18   12  18 1
            19   14  19 1
///
ENTRY       D03199                      Drug
NAME        Butriptyline hydrochloride (USAN)
FORMULA     C21H27N. HCl
EXACT_MASS  329.191
MOL_WEIGHT  329.9067
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA15
            Chemical structure group: DG00939
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 5585-73-9
            PubChem: 17397353
            LigandBox: D03199
            NIKKAJI: J364.913J
ATOM        23
            1   C1x C    19.0223  -20.2909
            2   C8y C    18.1812  -19.1826
            3   C8y C    18.5160  -17.8274
            4   C1y C    19.7756  -17.2500
            5   C1x C    20.4265  -20.3161
            6   C8y C    21.0277  -17.8716
            7   C8y C    21.3139  -19.2387
            8   C8x C    17.5101  -16.8602
            9   C8x C    16.1697  -17.2478
            10  C8x C    15.8349  -18.6030
            11  C8x C    16.8408  -19.5700
            12  C8x C    22.6435  -19.6753
            13  C8x C    23.6865  -18.7420
            14  C8x C    23.4004  -17.3749
            15  C8x C    22.0706  -16.9383
            16  C1b C    19.7970  -15.8169
            17  C1c C    21.0265  -15.1313
            18  C1b C    21.0265  -13.7319
            19  N1c N    22.2214  -13.0415
            20  C1a C    23.4483  -13.7500
            21  C1a C    22.2206  -11.6188
            22  C1a C    22.2090  -15.8260
            23  X   Cl   26.3141  -17.3563
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   17  22 1
///
ENTRY       D03200                      Drug
NAME        Butyl alcohol (NF);
            1-Butanol
FORMULA     C4H10O
EXACT_MASS  74.0732
MOL_WEIGHT  74.1216
REMARK      Same as: C06142
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 71-36-3
            PubChem: 17397354
            ChEBI: 28885
            PDB-CCD: 1BO
            LigandBox: D03200
            NIKKAJI: J2.374D
ATOM        5
            1   C1a C    11.7600  -15.2600
            2   C1b C    12.9724  -14.5600
            3   C1b C    14.1849  -15.2600
            4   C1b C    15.3973  -14.5600
            5   O1a O    16.6097  -15.2600
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
///
ENTRY       D03201                      Drug
NAME        Butylated hydroxyanisole (NF)
FORMULA     C11H16O2
EXACT_MASS  180.115
MOL_WEIGHT  180.2435
REMARK      Same as: C15469
EFFICACY    Pharmaceutic aid (antioxidant)
COMMENT     Mixture of 2-tert-butyl-4-methoxyphenols and 3-tert-butyl-4-methoxyphenols
DBLINKS     CAS: 25013-16-5
            PubChem: 17397355
            ChEBI: 76359
            NIKKAJI: J107.851H
///
ENTRY       D03202                      Drug
NAME        Buterizine (USAN)
FORMULA     C31H38N4
EXACT_MASS  466.3096
MOL_WEIGHT  466.6602
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 68741-18-4
            PubChem: 17397356
            ChEBI: 177619
            LigandBox: D03202
            NIKKAJI: J18.643K
ATOM        35
            1   C8x C    19.1100  -24.0800
            2   C8x C    19.1100  -22.6800
            3   C8x C    17.8976  -21.9800
            4   C8x C    16.6851  -22.6800
            5   C8x C    16.6851  -24.0800
            6   C8y C    17.8976  -24.7800
            7   C1c C    17.8976  -26.1798
            8   N1y N    19.1268  -26.8897
            9   C8y C    16.7020  -26.8702
            10  C1x C    19.1265  -28.2799
            11  C1x C    20.3388  -28.9801
            12  N1y N    21.5514  -28.2804
            13  C1x C    21.5517  -26.8902
            14  C1x C    20.3394  -26.1899
            15  C8x C    15.5148  -26.1848
            16  C8x C    14.3024  -26.8847
            17  C8x C    14.3023  -28.2847
            18  C8x C    15.4895  -28.9702
            19  C8x C    16.7019  -28.2702
            20  C1b C    22.7700  -28.9843
            21  C8y C    23.9693  -28.2920
            22  C8x C    25.1544  -28.9765
            23  C8y C    26.3670  -28.2767
            24  C8y C    26.3672  -26.8767
            25  C8x C    25.1821  -26.1922
            26  C8x C    23.9695  -26.8920
            27  N5x N    27.6984  -28.7096
            28  C8y C    28.5215  -27.5771
            29  N4y N    27.6988  -26.4443
            30  C1b C    29.8900  -27.5774
            31  C1b C    30.5891  -26.3671
            32  C1b C    31.9898  -26.3674
            33  C1a C    32.6804  -25.1721
            34  C1b C    28.1291  -25.1211
            35  C1a C    27.2019  -24.0908
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16    9  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    9  19 1
            22   12  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   23  27 1
            31   27  28 2
            32   28  29 1
            33   24  29 1
            34   28  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   29  34 1
            39   34  35 1
///
ENTRY       D03203                      Drug
NAME        Abatacept (USAN/INN);
            Abatacept (genetical recombination) (JAN);
            Orencia (TN)
SEQUENCE    MGVLLTQRTL LSLVLALLFP SMASMAMHVA QPAVVLASSR GIASFVCEYA SPGKATEVRV
            TVLRQADSQV TEVCAATYMM GNELTFLDDS ICTGTSSGNQ VNLTIQGLRA MDTGLYICKV
            ELMYPPPYYL GIGNGTQIYV IDPEPCPDSD QEPKSSDKTH TSPPSPAPEL LGGSSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS RDELTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS
            CSVMHEALHN HYTQKSLSLS PGK (Dimer: 146)
  TYPE      Peptide
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Therapeutic category: 3999
            ATC code: L04AA24
            Product: D03203<JP/US>
EFFICACY    Antirheumatic
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Juvenile idiopathic arthritis [DS:H01672]
            Psoriatic arthritis [DS:H01507]
            Acute graft versus host disease [DS:H00084]
COMMENT     Abatacept is a fusion protein composed of an immunoglobulin fused to the extracellular domain of CTLA-4.
            Abatacept binds to CD80/86, to inhibit the CD28 costimulatory signal.
            Treatment of autoimmune diseases such as rheumatoid arthritis (selective co-stimulation modulator, binds to the B7 family of molecules expressed on antigen-presenting cells (APC))
TARGET      CD80 [HSA:941] [KO:K05412]
            CD86 [HSA:942] [KO:K05413]
INTERACTION  
DBLINKS     CAS: 332348-12-6
            PubChem: 17397357
///
ENTRY       D03204                      Drug
NAME        Abetimus sodium (USAN)
FORMULA     C1632H1944N610O970P156S4. 156Na
EXACT_MASS  54146.3533
MOL_WEIGHT  54170.9736
REMARK      ATC code: L04AA22
EFFICACY    Immunosuppressant
COMMENT     Toleragen
INTERACTION  
DBLINKS     CAS: 169147-32-4
            PubChem: 17397358
///
ENTRY       D03205                      Drug
NAME        Abrineurin (USAN/INN);
            Brineurin
FORMULA     C587H947N177S10
EXACT_MASS  10796.6751
MOL_WEIGHT  10804.636
SEQUENCE    MHSDPARRGE LSVCDSISEW VTAADKKTAV DMSGGTVTVL EKVPVSKGQL KQYFYETKCN
            PMGYTKEGCR GIDKRHWNSQ CRTTQSYVRA LTMDSKKRIG WRFIRIDTSC VCTLTIKRGR
  TYPE      Peptide
EFFICACY    Brain-derived neurotrophic factor
COMMENT     Treatment of amyotrophic lateral sclerosis (ALS)
DBLINKS     CAS: 178535-92-7
            PubChem: 17397359
///
ENTRY       D03206                      Drug
NAME        Alagebrium chloride (USAN)
FORMULA     C13H14NOS. Cl
EXACT_MASS  267.0485
MOL_WEIGHT  267.7744
EFFICACY    Advanced glycosylation endproduct (AGE) crosslink inhibitor
COMMENT     Prevention and treatment of cardiovascular complications of aging, diabetes, and end stage renal disease, Diabetic multisymptom pathology (other than cardiovascular) including retinopathy, neuphropathy, neuropathy, and ulcers
DBLINKS     CAS: 341028-37-3
            PubChem: 17397360
            LigandBox: D03206
ATOM        17
            1   C8x C    23.5412  -19.1431
            2   C8x C    23.5412  -20.5452
            3   C8x C    24.7554  -21.2463
            4   C8x C    25.9698  -20.5452
            5   C8x C    25.9698  -19.1431
            6   C8y C    24.7554  -18.4420
            7   C5a C    24.7554  -17.0401
            8   C1b C    25.9528  -16.3487
            9   N5y N    27.1418  -17.0351 #+
            10  C8x C    27.1935  -18.4368
            11  S2x S    28.5443  -18.8197
            12  C8y C    29.3258  -17.6533
            13  C8y C    28.4581  -16.5496
            14  O5a O    23.5244  -16.3291
            15  C1a C    28.8379  -15.2101
            16  C1a C    30.7258  -17.6533
            17  X   Cl   31.3230  -20.1246 #-
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15    7  14 2
            16   13  15 1
            17   12  16 1
///
ENTRY       D03207                      Drug
NAME        Alglucosidase alfa (USAN/INN);
            Alglucosidase alfa (genetical recombination) (JAN);
            Lumizyme (TN);
            Myozyme (TN)
FORMULA     C4758H7262N1274O1369S35
EXACT_MASS  105270.8023
MOL_WEIGHT  105336.5603
SEQUENCE    MGVRHPPCSH RLLAVCALVS LATAALLGHI LLHDFLLVPR ELSGSSPVLE ETHPAHQQGA
            SRPGPRDAQA HPGRPRAVPT QCDVPPNSRF DCAPDKAITQ EQCEARGCCY IPAKQGLQGA
            QMGQPWCFFP PSYPSYKLEN LSSSEMGYTA TLTRTTPTFF PKDILTLRLD VMMETENRLH
            FTIKDPANRR YEVPLETPRV HSRAPSPLYS VEFSEEPFGV IVHRQLDGRV LLNTTVAPLF
            FADQFLQLST SLPSQYITGL AEHLSPLMLS TSWTRITLWN RDLAPTPGAN LYGSHPFYLA
            LEDGGSAHGV FLLNSNAMDV VLQPSPALSW RSTGGILDVY IFLGPEPKSV VQQYLDVVGY
            PFMPPYWGLG FHLCRWGYSS TAITRQVVEN MTRAHFPLDV QWNDLDYMDS RRDFTFNKDG
            FRDFPAMVQE LHQGGRRYMM IVDPAISSSG PAGSYRPYDE GLRRGVFITN ETGQPLIGKV
            WPGSTAFPDF TNPTALAWWE DMVAEFHDQV PFDGMWIDMN EPSNFIRGSE DGCPNNELEN
            PPYVPGVVGG TLQAATICAS SHQFLSTHYN LHNLYGLTEA IASHRALVKA RGTRPFVISR
            STFAGHGRYA GHWTGDVWSS WEQLASSVPE ILQFNLLGVP LVGADVCGFL GNTSEELCVR
            WTQLGAFYPF MRNHNSLLSL PQEPYSFSEP AQQAMRKALT LRYALLPHLY TLFHQAHVAG
            ETVARPLFLE FPKDSSTWTV DHQLLWGEAL LITPVLQAGK AEVTGYFPLG TWYDLQTVPI
            EALGSLPPPP AAPREPAIHS EGQWVTLPAP LDTINVHLRA GYIIPLQGPG LTTTESRQQP
            MALAVALTKG GEARGELFWD DGESLEVLER GAYTQVIFLA RNNTIVNELV RVTSEGAGLQ
            LQKVTVLGVA TAPQQVLSNG VPVSNFTYSP DTKVLDICVS LLMGEQFLVS WC
            (Glycosylation sites: 140, 233, 390, 652, 882, 925)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB07
            Product: D03207<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (alpha-glucosidase)
  DISEASE   Pompe disease [DS:H01940]
COMMENT     Enzyme replacement therapy product
TARGET      GAA* [HSA_VAR:2548v1] [HSA:2548] [KO:K12316]
  NETWORK   N10021  Replacement of deficient GAA
DBLINKS     CAS: 420784-05-0
            PubChem: 17397361
///
ENTRY       D03208                      Drug
NAME        Aliskiren (USAN/INN);
            Rasilez (TN)
FORMULA     C30H53N3O6
EXACT_MASS  551.3934
MOL_WEIGHT  551.7583
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: C09XA02
            Chemical structure group: DG00352
            Product (DG00352): D06412<JP/US>
EFFICACY    Antihypertensive, Renin inhibitor
COMMENT     Treatment of essential hypertension
TARGET      REN [HSA:5972] [KO:K01380]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 173334-57-1
            PubChem: 17397362
            ChEBI: 601027
            PDB-CCD: C41
            LigandBox: D03208
            NIKKAJI: J1.947.312K
ATOM        39
            1   C8x C    25.2686  -13.2653
            2   C8y C    25.2686  -14.6393
            3   C8x C    26.4366  -15.3263
            4   C8y C    27.6731  -14.6393
            5   C8y C    27.6731  -13.2653
            6   C8x C    26.4366  -12.5784
            7   O2a O    28.8410  -12.5784
            8   C1a C    30.0089  -13.2653
            9   C1b C    24.1008  -15.3263
            10  O2a O    28.8573  -15.3361
            11  C1b C    30.0445  -14.6636
            12  C1b C    31.2674  -15.3263
            13  C1b C    32.4573  -14.6393
            14  O2a O    33.6472  -15.3263
            15  C1a C    34.8371  -14.6393
            16  C1c C    22.9109  -14.6393
            17  C1b C    21.7210  -15.3263
            18  C1c C    20.5311  -14.6393
            19  C1c C    19.3413  -15.3263
            20  C1b C    18.1514  -14.6393
            21  C1c C    16.9615  -15.3263
            22  C5a C    15.7716  -14.6393
            23  N1b N    14.5818  -15.3263
            24  C1b C    13.3919  -14.6393
            25  C1d C    12.2019  -15.3263
            26  C5a C    11.0121  -14.6393
            27  N1a N     9.8223  -15.3263
            28  O5a O    15.7716  -13.2654
            29  C1a C    11.0121  -16.0132
            30  C1a C    13.3919  -16.0132
            31  O5a O    11.0121  -13.2657
            32  C1c C    16.9615  -17.1124
            33  C1a C    15.7676  -17.8016
            34  C1a C    18.1475  -17.7971
            35  O1a O    19.3416  -16.7107
            36  N1a N    20.5306  -13.2152
            37  C1c C    22.9109  -12.7159
            38  C1a C    24.1173  -12.0193
            39  C1a C    21.7375  -12.0384
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  28 2
            29   25  29 1
            30   25  30 1
            31   26  31 2
            32   32  33 1
            33   32  34 1
            34   21  32 1 #Up
            35   19  35 1 #Up
            36   18  36 1 #Up
            37   37  38 1
            38   37  39 1
            39   16  37 1 #Up
///
ENTRY       D03209                      Drug
NAME        Amustaline dihydrochloride (USAN)
FORMULA     C22H25Cl2N3O2. 2HCl
EXACT_MASS  505.0857
MOL_WEIGHT  507.2807
EFFICACY    Anti-infective, Alkylating agent
COMMENT     Ex-vivo blood bank process for inactivation of viruses, bacteria, parasites, and leukocytes in red blood cells [nucleic acid alkylator]
DBLINKS     CAS: 210584-54-6
            PubChem: 17397363
            LigandBox: D03209
ATOM        31
            1   C8x C    14.4486  -19.5244
            2   C8x C    14.4486  -20.9296
            3   C8x C    15.6655  -21.6321
            4   C8y C    16.8824  -20.9296
            5   C8y C    16.8824  -19.5244
            6   C8x C    15.6655  -18.8219
            7   N5x N    18.0992  -21.6321
            8   C8y C    19.3161  -20.9296
            9   C8y C    19.3161  -19.5244
            10  C8y C    18.0992  -18.8219
            11  C8x C    20.5330  -21.6321
            12  C8x C    21.7498  -20.9296
            13  C8x C    21.7498  -19.5244
            14  C8x C    20.5330  -18.8219
            15  N1b N    18.0992  -17.4168
            16  C1b C    19.3182  -16.7130
            17  C1b C    19.3182  -15.3093
            18  C7a C    20.5186  -14.6161
            19  O6a O    20.5187  -13.2017
            20  O7a O    21.7103  -15.3043
            21  C1b C    22.9040  -14.6156
            22  C1b C    24.1118  -15.3135
            23  N1c N    25.2935  -14.6318
            24  C1b C    26.4872  -15.3217
            25  C1b C    27.6759  -14.6360
            26  X   Cl   28.8660  -15.3238
            27  C1b C    25.2941  -13.2302
            28  C1b C    26.4887  -12.5410
            29  X   Cl   27.6746  -13.2262
            30  X   Cl   27.6672  -19.2398
            31  X   Cl   27.6672  -19.2398
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
BRACKET     1    25.6900  -20.1600   25.6900  -18.4100
            1    28.5600  -18.4100   28.5600  -20.1600
            1  2
  ORIGINAL  1   30
  REPEAT    1   31
///
ENTRY       D03210                      Drug
NAME        Ancriviroc (USAN/INN)
FORMULA     C28H37BrN4O3
EXACT_MASS  556.2049
MOL_WEIGHT  557.5224
EFFICACY    Antiviral, CCR5 antagonist
COMMENT     Treatment of autoimmune conditions
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
DBLINKS     CAS: 370893-06-4
            PubChem: 17397364
            ChEBI: 177442
            NIKKAJI: J1.655.006J
ATOM        36
            1   C8x C    32.9700  -20.0900
            2   C8x C    32.9700  -18.6900
            3   C8y C    34.2300  -17.9900
            4   C8y C    35.4200  -18.6900
            5   C8y C    35.4200  -20.0900
            6   N4y N    34.2300  -20.7900
            7   C5a C    36.6100  -17.9900
            8   N1y N    37.8700  -18.6900
            9   C1x C    37.8700  -20.0900
            10  C1a C    36.6100  -20.7900
            11  C1x C    39.0600  -17.9900
            12  C1x C    40.2500  -18.6900
            13  C1z C    40.2500  -20.0900
            14  C1x C    39.0600  -20.7900
            15  O3a O    34.2300  -22.1900
            16  O5a O    36.6100  -16.5900
            17  C1a C    34.2300  -16.5900
            18  N1y N    41.5100  -20.7900
            19  C1x C    42.7000  -20.0900
            20  C1x C    43.8900  -20.7900
            21  C1y C    43.8900  -22.1900
            22  C1x C    42.7000  -22.8900
            23  C1x C    41.5100  -22.1900
            24  C2c C    45.1500  -22.8900
            25  C8y C    46.3400  -22.1900
            26  N2b N    45.1500  -24.2900
            27  O2a O    46.3400  -24.9900
            28  C8x C    46.3400  -20.7900
            29  C8x C    47.5300  -20.0900
            30  C8y C    48.7900  -20.7900
            31  C8x C    48.7900  -22.1900
            32  C8x C    47.5300  -22.8900
            33  X   Br   49.9800  -20.0900
            34  C1a C    41.5100  -19.3900
            35  C1b C    47.5300  -24.2900
            36  C1a C    48.7200  -24.9900
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16    6  15 2
            17    7  16 2
            18    3  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   26  27 1
            30   25  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   25  32 1
            36   30  33 1
            37   13  34 1
            38   27  35 1
            39   35  36 1
///
ENTRY       D03211                      Drug
NAME        Anidulafungin (USAN);
            Eraxis (TN)
  ABBR      AFG
FORMULA     C58H73N7O17
EXACT_MASS  1139.5063
MOL_WEIGHT  1140.2369
REMARK      ATC code: J02AX06
            Product: D03211<US>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
  DISEASE   Esophageal candidiasis [DS:H00363]
COMMENT     Echinocandins
            Treatment of infections caused by Candida (all species), Aspergillus, and Pneumocystis
TARGET      beta-1,3-glucan synthase [KO:K00706]
DBLINKS     CAS: 166663-25-8
            PubChem: 47205825
            ChEBI: 55346
            LigandBox: D03211
ATOM        82
            1   C8x C    38.1500  -34.4400
            2   C8x C    38.1500  -35.8400
            3   C8y C    39.3400  -36.5400
            4   C8x C    40.6000  -35.8400
            5   C8x C    40.6000  -34.4400
            6   C8y C    39.3400  -33.7400
            7   O1a O    39.3400  -32.3400
            8   C1c C    39.3400  -37.9400
            9   C1c C    38.1500  -38.6400
            10  O1a O    40.5300  -38.6400
            11  C1c C    36.8900  -37.9400
            12  N1b N    36.8900  -36.5400
            13  C5a C    35.7000  -38.6400
            14  N1b N    35.7000  -40.0400
            15  O5a O    34.5100  -37.9400
            16  C1c C    34.5100  -40.7400
            17  C5a C    33.3200  -40.0400
            18  C1c C    34.5100  -42.1400
            19  C1a C    35.7000  -42.8400
            20  O1a O    33.3200  -42.8400
            21  N1y N    32.0600  -40.7400
            22  C1y C    30.8700  -40.0400
            23  O5a O    33.3200  -38.6400
            24  C5a C    30.8700  -38.6400
            25  O5a O    32.0600  -37.9400
            26  C1y C    29.8200  -41.0200
            27  C1y C    30.3800  -42.2800
            28  C1x C    31.7800  -42.1400
            29  N1b N    29.6800  -37.9400
            30  C5a C    35.7000  -35.8400
            31  C1y C    35.7000  -34.4400
            32  N1y N    34.5100  -33.7400
            33  C5a C    33.2500  -34.4400
            34  C1c C    32.0600  -33.7400
            35  O5a O    33.2500  -35.8400
            36  C1c C    32.0600  -32.3400
            37  C1a C    33.2500  -31.6400
            38  O1a O    30.8700  -31.6400
            39  C1x C    36.7500  -33.5300
            40  C1y C    36.1900  -32.2000
            41  C1x C    34.7900  -32.4100
            42  O5a O    34.5100  -36.5400
            43  O1a O    36.8900  -31.0100
            44  N1b N    30.8700  -34.4400
            45  C5a C    29.6800  -33.7400
            46  C1c C    28.4900  -34.4400
            47  O5a O    29.6800  -32.3400
            48  N1b N    27.3000  -33.7400
            49  C1b C    28.4900  -35.8400
            50  C1c C    27.5100  -36.8200
            51  C1c C    28.2800  -38.2900
            52  O1a O    26.1100  -37.0300
            53  O1a O    27.7900  -39.6200
            54  O1a O    28.4900  -40.6700
            55  O1a O    38.1500  -40.0400
            56  C5a C    26.1100  -34.4400
            57  O5a O    26.1100  -35.8400
            58  C8y C    24.9200  -33.7400
            59  C8x C    24.9200  -32.3400
            60  C8x C    23.6600  -31.6400
            61  C8y C    22.4700  -32.3400
            62  C8x C    22.4700  -33.7400
            63  C8x C    23.6600  -34.4400
            64  C8y C    21.2800  -31.6400
            65  C8x C    21.2800  -30.2400
            66  C8x C    20.0200  -29.5400
            67  C8y C    18.8300  -30.2400
            68  C8x C    18.8300  -31.6400
            69  C8x C    20.0200  -32.3400
            70  C8y C    17.6400  -29.5400
            71  C8x C    17.6400  -28.1400
            72  C8x C    16.3800  -27.4400
            73  C8y C    15.1900  -28.1400
            74  C8x C    15.1900  -29.5400
            75  C8x C    16.3800  -30.2400
            76  O2a O    14.0000  -27.4400
            77  C1b C    12.8100  -28.1400
            78  C1b C    11.6200  -27.4400
            79  C1b C    10.4300  -28.1400
            80  C1b C     9.2400  -27.4400
            81  C1a C     8.0500  -28.1400
            82  C1a C    29.6800  -43.4700
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   11  12 1 #Up
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   16  14 1 #Up
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   18  20 1 #Up
            21   17  21 1
            22   21  22 1
            23   17  23 2
            24   22  24 1 #Up
            25   24  25 2
            26   22  26 1
            27   26  27 1
            28   27  28 1
            29   21  28 1
            30   24  29 1
            31   12  30 1
            32   31  30 1 #Up
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 2
            37   34  36 1
            38   36  37 1
            39   36  38 1 #Down
            40   31  39 1
            41   39  40 1
            42   40  41 1
            43   32  41 1
            44   30  42 2
            45   40  43 1 #Down
            46   34  44 1 #Up
            47   44  45 1
            48   45  46 1
            49   45  47 2
            50   46  48 1 #Up
            51   46  49 1
            52   49  50 1
            53   29  51 1
            54   50  51 1
            55   50  52 1 #Down
            56   51  53 1 #Down
            57   26  54 1 #Down
            58    9  55 1 #Up
            59   48  56 1
            60   56  57 2
            61   56  58 1
            62   58  59 2
            63   59  60 1
            64   60  61 2
            65   61  62 1
            66   62  63 2
            67   58  63 1
            68   61  64 1
            69   64  65 2
            70   65  66 1
            71   66  67 2
            72   67  68 1
            73   68  69 2
            74   64  69 1
            75   67  70 1
            76   70  71 2
            77   71  72 1
            78   72  73 2
            79   73  74 1
            80   74  75 2
            81   70  75 1
            82   73  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 1
            86   79  80 1
            87   80  81 1
            88   27  82 1 #Down
///
ENTRY       D03212                      Drug
NAME        Apadenoson (USAN)
FORMULA     C23H30N6O6
EXACT_MASS  486.2227
MOL_WEIGHT  486.5209
EFFICACY    Diagnostic aid (contrast medium, mycordial perfusion), Adenosine A2a receptor agonist
COMMENT     Adjunct to nuclear myocardial perfusion imaging in patients unable to exercise adequately
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 250386-15-3
            PubChem: 17397365
            LigandBox: D03212
ATOM        35
            1   C1y C    10.9200  -18.7600
            2   C1y C    11.3400  -20.0900
            3   C1y C    12.7400  -20.0900
            4   C1y C    13.1600  -18.7600
            5   O2x O    12.0400  -17.9200
            6   O1a O    10.5700  -21.2800
            7   O1a O    13.5800  -21.2100
            8   C5a C     9.7300  -18.0600
            9   N1b N     8.5400  -18.7600
            10  O5a O     9.7300  -16.6600
            11  C1b C     7.3500  -18.0600
            12  C1a C     6.1600  -18.7600
            13  N4y N    14.3500  -18.0600
            14  C8y C    15.4700  -18.9000
            15  C8y C    16.5900  -18.0600
            16  N5x N    16.1700  -16.7300
            17  C8x C    14.7700  -16.7300
            18  N5x N    15.4700  -20.0200
            19  C8y C    16.6600  -20.7900
            20  N5x N    17.9200  -20.1600
            21  C8y C    17.9200  -18.8300
            22  N1a N    19.1100  -18.1300
            23  C3b C    16.6600  -22.1900
            24  C3b C    16.6600  -23.5900
            25  C1b C    16.6600  -24.9900
            26  C1y C    17.8500  -25.6900
            27  C1x C    17.8500  -27.0900
            28  C1x C    19.1100  -27.7900
            29  C1y C    20.3000  -27.0900
            30  C1x C    20.3000  -25.6900
            31  C1x C    19.1100  -24.9900
            32  C7a C    21.4900  -27.7900
            33  O7a O    22.6800  -27.0900
            34  O6a O    21.4900  -29.1900
            35  C1a C    23.8700  -27.7900
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     3   7 1 #Down
            8     1   8 1 #Up
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   13  17 1
            18   14  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   21  22 1
            24   19  23 1
            25   23  24 3
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   26  31 1
            34   29  32 1 #Down
            35   32  33 1
            36   32  34 2
            37   33  35 1
            38    4  13 1 #Up
///
ENTRY       D03213                      Drug
NAME        Apixaban (JAN/USAN/INN);
            Eliquis (TN)
FORMULA     C25H25N5O4
EXACT_MASS  459.1907
MOL_WEIGHT  459.4971
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 3339
            ATC code: B01AF02
            Product: D03213<JP/US>
EFFICACY    Anticoagulant, Antithrombotic, Factor Xa inhibitor
  DISEASE   Deep vein thrombosis [DS:H01723]
TARGET      F10 [HSA:2159] [KO:K01314]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 503612-47-3
            PubChem: 17397366
            ChEBI: 72296
            PDB-CCD: GG2
            LigandBox: D03213
            NIKKAJI: J2.566.952E
ATOM        34
            1   C1x C    21.2579  -15.3879
            2   C1x C    21.2579  -16.7863
            3   C5x C    22.4689  -17.4855
            4   N1y N    23.6799  -16.7863
            5   C1x C    23.6799  -15.3879
            6   C1x C    22.4689  -14.6887
            7   C8y C    24.9097  -17.4965
            8   C8x C    24.9094  -18.8839
            9   C8x C    26.1203  -19.5833
            10  C8y C    27.3315  -18.8845
            11  C8x C    27.3318  -17.4971
            12  C8x C    26.1209  -16.7976
            13  N1y N    28.5492  -19.5878
            14  C1x C    28.5489  -20.9815
            15  C1x C    29.7597  -21.6809
            16  C8y C    30.9709  -20.9822
            17  C8y C    30.9714  -19.5886
            18  C5x C    29.7605  -18.8890
            19  O5x O    22.4689  -18.8838
            20  O5x O    29.7609  -17.4858
            21  C8y C    32.2962  -21.4131
            22  N5x N    33.1156  -20.2860
            23  N4y N    32.2968  -19.1583
            24  C8y C    32.7204  -17.8544
            25  C5a C    32.7279  -22.7430
            26  N1a N    34.1279  -22.7430
            27  O5a O    31.9130  -23.8647
            28  C8x C    34.1204  -17.8544
            29  C8x C    34.8204  -16.6420
            30  C8y C    34.1204  -15.4296
            31  C8x C    32.7204  -15.4296
            32  C8x C    32.0204  -16.6420
            33  O2a O    34.8256  -14.2088
            34  C1a C    36.2600  -14.2091
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 1
            21    3  19 2
            22   18  20 2
            23   16  21 1
            24   21  22 2
            25   22  23 1
            26   17  23 1
            27   23  24 1
            28   21  25 1
            29   25  26 1
            30   25  27 2
            31   24  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   24  32 2
            37   30  33 1
            38   33  34 1
///
ENTRY       D03214                      Drug
NAME        Aplindore fumarate (USAN)
FORMULA     C18H18N2O3. C4H4O4
EXACT_MASS  426.1427
MOL_WEIGHT  426.4193
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
EFFICACY    Antipsychotic
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 189681-71-8
            PubChem: 17397367
            LigandBox: D03214
ATOM        31
            1   C1y C    19.4433  -18.8491
            2   O2x O    18.2348  -18.1403
            3   C1x C    19.4376  -20.2436
            4   C8y C    17.0204  -18.8375
            5   O2x O    18.2232  -20.9352
            6   C8y C    17.0148  -20.2378
            7   C8y C    15.8178  -18.1346
            8   C8x C    15.8178  -20.9293
            9   C8y C    14.6034  -18.8375
            10  C8x C    14.6034  -20.2378
            11  C1b C    23.0748  -18.1577
            12  N1b N    21.8663  -18.8608
            13  C1b C    20.6577  -18.1518
            14  C8y C    24.2805  -18.8487
            15  C8x C    24.2853  -20.2747
            16  C8x C    25.4987  -20.9696
            17  C8x C    26.7072  -20.2663
            18  C8x C    26.7723  -18.8404
            19  C8x C    25.4889  -18.1453
            20  C1x C    15.5244  -16.7624
            21  C5x C    14.1288  -16.6173
            22  N1x N    13.5596  -17.8998
            23  O5x O    13.4375  -15.4236
            24  C2b C    31.7712  -19.8671
            25  C2b C    32.9549  -19.1708
            26  C6a C    30.5874  -19.2404
            27  C6a C    34.2081  -19.8671
            28  O6a O    29.3342  -19.9367
            29  O6a O    30.5874  -17.7781
            30  O6a O    35.3920  -19.1708
            31  O6a O    34.2081  -21.2596
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    5   6 1
            11    9  10 2
            12   12  13 1
            13   11  12 1
            14    1  13 1 #Up
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    7  20 1
            23   20  21 1
            24   21  22 1
            25    9  22 1
            26   21  23 2
            27   24  25 2
            28   24  26 1
            29   25  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 1
            33   27  31 2
///
ENTRY       D03215                      Drug
NAME        Armodafinil (USAN/INN);
            Nuvigil (TN)
FORMULA     C15H15NO2S
EXACT_MASS  273.0823
MOL_WEIGHT  273.3501
CLASS       Neuropsychiatric agent
             DG01971  Agents for narcolepsy
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: N06BA13
            Product: D03215<US>
EFFICACY    Stimulant (central)
  DISEASE   Narcolepsy [DS:H01293]
COMMENT     See Modafinil [DR:D01832]
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 112111-43-0
            PubChem: 17397368
            ChEBI: 77590
            LigandBox: D03215
            NIKKAJI: J2.578.922I
ATOM        19
            1   C8x C    14.9817  -17.5728
            2   C8x C    14.9817  -18.9709
            3   C8x C    16.1954  -19.6699
            4   C8x C    17.4021  -18.9709
            5   C8y C    17.4021  -17.5728
            6   C8x C    16.1954  -16.8736
            7   C1c C    18.6134  -16.8746
            8   C8y C    19.8238  -17.5747
            9   C8x C    19.8172  -18.9707
            10  C8x C    21.0276  -19.6708
            11  C8x C    22.2391  -18.9725
            12  C8x C    22.2401  -17.5745
            13  C8x C    21.0296  -16.8745
            14  S4a S    18.6042  -15.4754
            15  C1b C    19.8113  -14.7679
            16  C5a C    19.8019  -13.3689
            17  O3c O    17.3684  -14.7731
            18  O5a O    18.5631  -12.6648
            19  N1a N    21.0008  -12.6658
BOND        20
            1     4   5 1
            2     5   6 2
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     6   1 1
            10    7  14 1
            11    5   7 1
            12    7   8 1
            13    1   2 2
            14    2   3 1
            15   14  15 1 #Down
            16   15  16 1
            17    3   4 2
            18   14  17 2
            19   16  18 2
            20   16  19 1
///
ENTRY       D03216                      Drug
NAME        Atilmotin (USAN/INN)
FORMULA     C86H135N20O19
EXACT_MASS  1752.0212
MOL_WEIGHT  1753.1147
EFFICACY    Prokinetic, Motilin receptor agonist
COMMENT     Intended for use in the stimulation of gastrointestinal motility
TARGET      MLNR [HSA:2862] [KO:K05266]
DBLINKS     CAS: 533927-56-9
            PubChem: 17397369
ATOM        125
            1   C1b C     7.8400   -3.7800
            2   C8y C     9.0300   -4.4800
            3   C1c C     6.5800   -4.4800
            4   C8x C     9.0300   -5.8800
            5   C8x C    10.2900   -6.5800
            6   C8x C    11.4800   -5.8800
            7   C8x C    11.4800   -4.4800
            8   C8x C    10.2900   -3.7800
            9   N1d N     5.3900   -3.7800 #+
            10  C1a C     4.2000   -4.4800
            11  C1a C     5.3900   -2.3100
            12  C1a C     4.2000   -3.0800
            13  C5a C     6.5800   -5.8800
            14  N1b N     5.3900   -6.5800
            15  O5a O     7.8400   -6.5800
            16  C1c C     5.3900   -7.9800
            17  C1c C     4.2000   -8.6800
            18  C1a C     3.0100   -7.9800
            19  C1a C     4.2000  -10.0800
            20  C5a C     6.5800   -8.6800
            21  O5a O     7.8400   -7.9800
            22  N1y N     6.5800  -10.0800
            23  C1x C     5.4600  -10.9200
            24  C1x C     5.8800  -12.2500
            25  C1x C     7.2800  -12.2500
            26  C1y C     7.8400  -10.9200
            27  C5a C     9.0300  -10.2200
            28  N1b N    10.2200  -10.9200
            29  O5a O     9.0300   -8.8200
            30  C1c C    11.4100  -10.2200
            31  C5a C    12.6000  -10.9200
            32  N1b N    13.7900  -10.2200
            33  O5a O    12.6000  -12.3200
            34  C1c C    11.4100   -8.8200
            35  C1a C    10.1500   -8.1900
            36  C1b C    12.6000   -8.0500
            37  C1a C    13.8600   -8.6800
            38  C1c C    14.9800  -10.9200
            39  C5a C    16.2400  -10.2200
            40  C1b C    14.9800  -12.3200
            41  C8y C    16.1700  -13.0200
            42  C8x C    16.1700  -14.4200
            43  C8x C    17.3600  -15.1200
            44  C8x C    18.6200  -14.4200
            45  C8x C    18.6200  -13.0200
            46  C8x C    17.4300  -12.3200
            47  N1b N    17.4300  -10.9900
            48  O5a O    16.2400   -8.8200
            49  C1c C    18.6200  -10.2900
            50  C5a C    19.8100  -10.9900
            51  C1c C    18.6200   -8.8900
            52  C1a C    19.8100   -8.1900
            53  O1a O    17.4300   -8.1900
            54  N1b N    21.0000  -10.2900
            55  O5a O    19.8100  -12.3900
            56  C1c C    22.1900  -10.9900
            57  C1b C    23.4500  -10.2900
            58  C5a C    22.1900  -12.3900
            59  O5a O    21.0000  -13.0900
            60  N1b N    23.3800  -13.0900
            61  C8y C    23.4500   -8.8900
            62  C8x C    24.6400   -8.1900
            63  C8x C    24.6400   -6.7900
            64  C8y C    23.4500   -6.0900
            65  C8x C    22.2600   -6.7900
            66  C8x C    22.2600   -8.1900
            67  O1a O    23.4500   -4.6900
            68  C1b C    24.6400  -12.3900
            69  C5a C    25.8300  -13.1600
            70  N1b N    27.0200  -12.4600
            71  O5a O    25.8300  -14.5600
            72  C1c C    28.2800  -13.1600
            73  C5a C    29.4700  -12.4600
            74  C1b C    28.2100  -14.5600
            75  N1b N    30.6600  -13.1600
            76  O5a O    29.4700  -11.0600
            77  C1c C    31.8500  -12.4600
            78  C5a C    33.0400  -13.1600
            79  C1b C    31.8500  -11.0600
            80  C1c C    33.0400  -10.3600
            81  C1a C    34.2300  -11.0600
            82  C1a C    33.0400   -8.9600
            83  N1b N    34.3000  -12.3900
            84  O5a O    33.0400  -14.5600
            85  C1b C    27.0200  -15.1900
            86  C6a C    27.0200  -16.5900
            87  O6a O    25.7600  -17.2900
            88  O6a O    28.2100  -17.2900
            89  C1c C    35.4900  -13.0900
            90  C5a C    36.6800  -12.3900
            91  C1b C    35.4900  -14.4900
            92  C1b C    36.6800  -15.1900
            93  C5a C    36.6800  -16.5900
            94  N1a N    37.8700  -17.2900
            95  O5a O    35.4900  -17.2900
            96  N1b N    37.8700  -13.0900
            97  O5a O    36.6800  -10.9900
            98  C1c C    39.1300  -12.3900
            99  C5a C    40.3200  -13.1600
            100 C1b C    39.1300  -10.9900
            101 N1b N    41.5100  -12.4600
            102 O5a O    40.3200  -14.5600
            103 C1b C    37.9400  -10.2900
            104 C1b C    37.9400   -8.8900
            105 N1b N    36.7500   -8.1900
            106 C2c C    35.5600   -8.8900
            107 N1a N    34.3000   -8.1900
            108 N2a N    35.5600  -10.2900
            109 C1c C    42.7700  -13.1600
            110 C5a C    43.9600  -12.4600
            111 C1b C    42.7000  -14.5600
            112 C1c C    43.9600  -15.2600
            113 C1a C    45.1500  -14.5600
            114 C1a C    43.9600  -16.6600
            115 N1b N    45.1500  -13.1600
            116 O5a O    43.9600  -11.0600
            117 C1c C    46.3400  -12.4600
            118 C5a C    47.5300  -13.2300
            119 C1b C    46.3400  -11.0600
            120 N1a N    48.7900  -12.5300
            121 O5a O    47.5300  -14.6300
            122 C1b C    45.1500  -10.3600
            123 C1b C    45.1500   -8.9600
            124 C1b C    43.9600   -8.2600
            125 N1a N    42.7700   -8.9600
BOND        128
            1     1   2 1
            2     3   1 1 #Up
            3     2   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    3  13 1
            14   13  14 1
            15   13  15 2
            16   16  14 1 #Down
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   16  20 1
            21   20  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   22  26 1
            28   27  28 1
            29   26  27 1 #Down
            30   27  29 2
            31   28  30 1
            32   30  31 1
            33   31  32 1
            34   31  33 2
            35   30  34 1
            36   34  35 1 #Up
            37   34  36 1
            38   36  37 1
            39   32  38 1
            40   38  39 1
            41   38  40 1 #Down
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   44  45 1
            47   45  46 2
            48   41  46 1
            49   39  47 1
            50   39  48 2
            51   47  49 1
            52   49  50 1
            53   49  51 1
            54   51  52 1
            55   51  53 1 #Down
            56   50  54 1
            57   50  55 2
            58   54  56 1
            59   56  57 1
            60   56  58 1 #Up
            61   58  59 2
            62   58  60 1
            63   57  61 1
            64   61  62 2
            65   62  63 1
            66   63  64 2
            67   64  65 1
            68   65  66 2
            69   61  66 1
            70   64  67 1
            71   60  68 1
            72   68  69 1
            73   69  70 1
            74   69  71 2
            75   70  72 1
            76   72  73 1
            77   72  74 1 #Down
            78   73  75 1
            79   73  76 2
            80   75  77 1
            81   77  78 1
            82   77  79 1 #Up
            83   79  80 1
            84   80  81 1
            85   80  82 1
            86   78  83 1
            87   78  84 2
            88   74  85 1
            89   85  86 1
            90   86  87 1
            91   86  88 2
            92   83  89 1
            93   89  90 1
            94   89  91 1 #Down
            95   91  92 1
            96   92  93 1
            97   93  94 1
            98   93  95 2
            99   90  96 1
            100  90  97 2
            101  96  98 1
            102  98  99 1
            103  98 100 1 #Down
            104  99 101 1
            105  99 102 2
            106 100 103 1
            107 103 104 1
            108 104 105 1
            109 105 106 1
            110 106 107 1
            111 106 108 2
            112 101 109 1
            113 109 110 1
            114 109 111 1 #Down
            115 111 112 1
            116 112 113 1
            117 112 114 1
            118 110 115 1
            119 110 116 2
            120 115 117 1
            121 117 118 1
            122 117 119 1 #Up
            123 118 120 1
            124 118 121 2
            125 119 122 1
            126 122 123 1
            127 123 124 1
            128 124 125 1
///
ENTRY       D03217                      Drug
NAME        Avanafil (USAN/INN);
            Stendra (TN);
            Spedra (TN)
FORMULA     C23H26ClN7O3
EXACT_MASS  483.1786
MOL_WEIGHT  483.9506
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BE10
            Product: D03217<US>
EFFICACY    Impotence therapy, Phosphodiesterase V inhibitor
COMMENT     Treatment of erectile dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 330784-47-9
            PubChem: 17397370
            ChEBI: 66876
            PDB-CCD: E6L
            LigandBox: D03217
ATOM        34
            1   C8x C    20.4616  -14.1646
            2   C8x C    20.4616  -15.5680
            3   N5x N    21.6769  -16.2697
            4   C8y C    22.8924  -15.5680
            5   N5x N    22.8924  -14.1646
            6   C8x C    21.6769  -13.4629
            7   C1b C    24.1266  -16.2807
            8   N1b N    25.3347  -15.5833
            9   C5a C    26.5199  -16.2678
            10  C8y C    27.7168  -15.5768
            11  O5a O    26.5199  -17.6730
            12  C8y C    28.9075  -16.2644
            13  N5x N    30.1230  -15.5628
            14  C8y C    30.1231  -14.1594
            15  N5x N    28.9323  -13.4718
            16  C8x C    27.7169  -14.1734
            17  N1y N    31.3527  -13.4494
            18  N1b N    28.9075  -18.4430
            19  C1b C    30.1075  -19.1353
            20  C8y C    31.3249  -18.4320
            21  C1x C    31.3527  -12.0494
            22  C1y C    32.6842  -13.8820
            23  C1x C    33.5071  -12.7494
            24  C1x C    32.6842  -11.6168
            25  C8x C    32.5018  -19.1111
            26  C8y C    33.7140  -18.4108
            27  C8y C    33.7137  -17.0108
            28  C8x C    32.5368  -16.3317
            29  C8x C    31.3245  -17.0320
            30  O2a O    34.9459  -16.2987
            31  C1a C    36.1514  -16.9942
            32  X   Cl   34.9456  -19.1217
            33  C1b C    33.1110  -15.1952
            34  O1a O    34.5110  -15.1952
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   14  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   17  21 1
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   21  24 1
            27   20  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   20  29 1
            33   27  30 1
            34   30  31 1
            35   26  32 1
            36   22  33 1 #Up
            37   33  34 1
///
ENTRY       D03218                      Drug
NAME        Axitinib (JAN/USAN);
            Inlyta (TN)
FORMULA     C22H18N4OS
EXACT_MASS  386.1201
MOL_WEIGHT  386.4695
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03203  VEGFR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EK01
            Product: D03218<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Renal cell carcinoma [DS:H00021]
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 319460-85-0
            PubChem: 17397371
            ChEBI: 66910
            PDB-CCD: AXI
            LigandBox: D03218
            NIKKAJI: J2.302.956A
ATOM        28
            1   C8y C    13.1600  -21.9100
            2   C8x C    13.1600  -23.3100
            3   C8x C    14.4200  -24.0100
            4   C8y C    15.6100  -23.3100
            5   C8y C    15.6100  -21.9100
            6   C8x C    14.4200  -21.2100
            7   C8y C    16.9400  -23.7300
            8   N5x N    17.7800  -22.6100
            9   N4x N    16.9400  -21.4900
            10  S2a S    11.9700  -21.2100
            11  C8y C    10.7800  -21.9100
            12  C8y C     9.5900  -21.2100
            13  C8x C     8.3300  -21.9100
            14  C8x C     8.3300  -23.3100
            15  C8x C     9.5200  -24.0100
            16  C8x C    10.7800  -23.3100
            17  C5a C     9.5900  -19.8100
            18  N1b N     8.3300  -19.1100
            19  O5a O    10.7800  -19.1100
            20  C1a C     7.1400  -19.8100
            21  C2b C    16.9400  -25.2000
            22  C2b C    18.2000  -25.9000
            23  C8y C    18.2172  -27.2999
            24  N5x N    17.0008  -28.0224
            25  C8x C    17.0181  -29.4223
            26  C8x C    18.2391  -30.1073
            27  C8x C    19.4556  -29.3847
            28  C8x C    19.4382  -27.9848
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23    7  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D03219                      Drug
NAME        Axomadol (USAN/INN)
FORMULA     C16H25NO3
EXACT_MASS  279.1834
MOL_WEIGHT  279.3746
EFFICACY    Analgesic
COMMENT     Treatment of pain, central analgesic
DBLINKS     CAS: 187219-95-0
            PubChem: 17397372
            LigandBox: D03219
ATOM        20
            1   C1z C    17.2955  -18.0581
            2   C8y C    18.5065  -18.7659
            3   C1y C    17.3014  -16.6658
            4   C1x C    16.0788  -18.7601
            5   O1a O    17.3014  -19.4562
            6   C8x C    19.7174  -18.0698
            7   C8x C    18.5007  -20.1699
            8   C1x C    16.0845  -15.9638
            9   C1b C    18.5122  -15.9638
            10  C1y C    14.8736  -18.0639
            11  C8y C    20.9225  -18.7718
            12  C8x C    19.7115  -20.8719
            13  C1x C    14.8678  -16.6658
            14  N1c N    18.5122  -14.5657
            15  C8x C    20.9284  -20.1759
            16  O2a O    22.1394  -18.0698
            17  C1a C    19.7232  -13.8636
            18  C1a C    17.3014  -13.8636
            19  C1a C    23.3503  -18.7718
            20  O1a O    13.6394  -18.7801
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19   10  13 1
            20   12  15 1
            21   10  20 1 #Down
///
ENTRY       D03220                      Drug
NAME        Becatecarin (USAN/INN)
FORMULA     C33H34Cl2N4O7
EXACT_MASS  668.1805
MOL_WEIGHT  669.5517
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Rebeccamycin [CPD:C19701] derivative
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 119673-08-4
            PubChem: 17397373
            LigandBox: D03220
ATOM        46
            1   C1y C    19.7608  -20.2892
            2   C1y C    20.4639  -21.4845
            3   O2x O    18.4952  -20.2892
            4   C1y C    19.7608  -22.6095
            5   C1y C    17.7921  -21.4845
            6   C1y C    18.4952  -22.6095
            7   O1a O    20.4639  -23.7345
            8   C1b C    16.3858  -21.4845
            9   O2a O    17.7218  -23.8048
            10  O1a O    21.8702  -21.4845
            11  O1a O    15.6827  -22.6798
            12  N4y N    20.4639  -18.9532
            13  C8y C    18.1436  -17.8985
            14  C8y C    19.5499  -17.8985
            15  C8y C    20.2530  -16.7032
            16  C8y C    19.5499  -15.4376
            17  C8y C    18.1436  -15.4376
            18  C8y C    17.4405  -16.7032
            19  C8y C    15.8937  -16.9845
            20  C8y C    15.8937  -18.3907
            21  N4x N    17.2296  -18.9532
            22  C8y C    21.7999  -18.3907
            23  C8y C    21.7999  -16.9845
            24  C5x C    19.9718  -14.1017
            25  N1y N    18.8468  -13.3283
            26  C5x C    17.7218  -14.1017
            27  C8x C    14.6984  -16.2814
            28  C8x C    13.5030  -16.9845
            29  C8x C    13.5030  -18.3907
            30  C8y C    14.6984  -19.0939
            31  C8y C    22.9952  -19.0939
            32  C8x C    24.1905  -18.3907
            33  C8x C    24.1905  -16.9845
            34  C8x C    22.9952  -16.2814
            35  X   Cl   14.6984  -20.5001
            36  X   Cl   22.9952  -20.5001
            37  C1b C    18.8468  -11.9220
            38  C1b C    20.0421  -11.2189
            39  N1c N    20.0421   -9.8127
            40  C1b C    21.2374   -9.1095
            41  C1b C    18.8468   -9.1095
            42  C1a C    18.8468   -7.7033
            43  C1a C    21.2374   -7.7033
            44  O5x O    16.3858  -13.6798
            45  O5x O    21.3077  -13.6798
            46  C1a C    16.3119  -23.7967
BOND        52
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   8 1 #Up
            7     6   9 1 #Down
            8     5   6 1
            9     2  10 1 #Down
            10    4   7 1 #Up
            11    8  11 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   13  21 1
            22   14  12 1
            23   12  22 1
            24   22  23 1
            25   15  23 1
            26   16  24 1
            27   24  25 1
            28   25  26 1
            29   17  26 1
            30   19  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   20  30 2
            35   22  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   23  34 2
            40   30  35 1
            41   31  36 1
            42   25  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   39  41 1
            47   41  42 1
            48   40  43 1
            49   26  44 2
            50   24  45 2
            51    1  12 1 #Up
            52    9  46 1
///
ENTRY       D03221                      Drug
NAME        Befetupitant (USAN/INN)
FORMULA     C29H29F6N3O2
EXACT_MASS  565.2164
MOL_WEIGHT  565.5499
EFFICACY    Antidepressant, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 290296-68-3
            PubChem: 17397374
            LigandBox: D03221
ATOM        40
            1   C8y C    19.0400  -22.2600
            2   C8x C    19.0400  -20.8600
            3   C8y C    20.2300  -20.1600
            4   C8y C    21.4200  -20.8600
            5   C8x C    21.4200  -22.2600
            6   N5x N    20.2300  -22.9600
            7   C8y C    20.2300  -17.9900
            8   C8y C    19.0400  -17.2900
            9   C8x C    19.0400  -15.8900
            10  C8x C    20.2300  -15.1900
            11  C8x C    21.4200  -15.8900
            12  C8x C    21.4200  -17.2900
            13  N1y N    17.8500  -22.9600
            14  C1x C    17.8500  -24.3600
            15  C1x C    16.6600  -24.9900
            16  O2x O    15.4700  -24.3600
            17  C1x C    15.4700  -22.9600
            18  C1x C    16.6600  -22.2600
            19  C1a C    17.8500  -17.9900
            20  N1c N    22.6800  -20.1600
            21  C5a C    23.8700  -20.8600
            22  C1a C    22.6800  -18.8300
            23  C1d C    24.9900  -20.1600
            24  O5a O    23.8700  -22.2600
            25  C8y C    26.1800  -20.8600
            26  C8x C    27.3700  -20.1600
            27  C8y C    28.5600  -20.8600
            28  C8x C    28.5600  -22.2600
            29  C8y C    27.3700  -22.9600
            30  C8x C    26.1800  -22.2600
            31  C1a C    23.8000  -19.4600
            32  C1a C    26.1800  -19.4600
            33  C1d C    27.3700  -24.3600
            34  C1d C    29.7500  -20.1600
            35  X   F    30.9400  -19.4600
            36  X   F    29.0500  -18.9700
            37  X   F    30.4500  -21.3500
            38  X   F    27.3700  -25.6900
            39  X   F    26.0400  -24.3600
            40  X   F    28.7700  -24.3600
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1
///
ENTRY       D03222                      Drug
NAME        Belatacept (USAN/INN);
            Nulojix (TN)
FORMULA     C3508H5440N922O1096S32
EXACT_MASS  79042.9351
MOL_WEIGHT  79092.329
SEQUENCE    MHVAQPAVVL ASSRGIASFV CEYASPGKYT EVRVTVLRQA DSQVTEVCAA TYMMGNELTF
            LDDSICTGTS SGNQVNLTIQ GLRAMDTGLY ICKVELMYPP PYYEGIGNGT QIYVIDPEPC
            PDSDQEPKSS DKTHTSPPSP APELLGGSSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED
            PEVKFNWYVD GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA
            PIEKTISKAK GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN
            YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Disulfide bridge: 21-92, 48-66, 171-231, 277-335, 120-120')
  TYPE      Peptide
REMARK      ATC code: L04AA28
            Product: D03222<US>
EFFICACY    Antirheumatic, Immunosuppressant
  DISEASE   Organ rejection, kidney transplant [DS:H00083]
COMMENT     Fusion protein (extracellular domain of CTLA4 fused to Fc of a human IgG1)
            Prevention of allograft rejection in recipients of solid organ transplants, Prevention of graft-vs.-host disease following bone marrow transplantation, Treatment of autoimmune diseases and conditions such as rheumatoid arthritis
TARGET      CD80 [HSA:941] [KO:K05412]
            CD86 [HSA:942] [KO:K05413]
INTERACTION  
DBLINKS     CAS: 706808-37-9
            PubChem: 17397375
///
ENTRY       D03223            Crude     Drug
NAME        Belladonna leaf (USP)
COMPONENT   Hyoscyamine [CPD:C02046], Atropine [CPD:C01479], Norhyoscyamine [CPD:C10862], Scopolamine [CPD:C01851]
SOURCE      Atropa belladonna [TAX:33113]
REMARK      ATC code: A03BA04
            Chemical structure group: DG00054
EFFICACY    Muscle relaxant, Mydriatic
COMMENT     Major component: Hyoscyamine [CPD:C02046]
DBLINKS     PubChem: 17397376
///
ENTRY       D03224            Crude     Drug
NAME        Belladonna root (JP18)
COMPONENT   Hyoscyamine [CPD:C02046], Atropine [CPD:C01479], Norhyoscyamine [CPD:C10862], Scopolamine [CPD:C01851]
SOURCE      Atropa belladonna [TAX:33113]
REMARK      ATC code: A03BA04
            Chemical structure group: DG00054
EFFICACY    Muscle relaxant, Mydriatic
COMMENT     Major component: Hyoscyamine [CPD:C02046]
DBLINKS     CAS: 8007-93-0
            PubChem: 17397377
///
ENTRY       D03225                      Drug
NAME        Belotecan hydrochloride (USAN)
FORMULA     C25H27N3O4. HCl
EXACT_MASS  469.1768
MOL_WEIGHT  469.9605
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
REMARK      ATC code: L01CE04
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecine derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
INTERACTION  
DBLINKS     CAS: 213819-48-8
            PubChem: 17397378
            LigandBox: D03225
ATOM        33
            1   C8x C    19.6901  -18.4227
            2   C8x C    19.6901  -19.8238
            3   C8x C    20.9035  -20.5243
            4   C8y C    22.1169  -19.8238
            5   C8y C    22.1169  -18.4227
            6   C8x C    20.9035  -17.7221
            7   N5x N    23.3302  -20.5243
            8   C8y C    24.5435  -19.8238
            9   C8y C    24.5435  -18.4227
            10  C8y C    23.3302  -17.7221
            11  C8y C    25.8760  -20.2567
            12  N4y N    26.6996  -19.1232
            13  C1x C    25.8760  -17.9898
            14  C1b C    23.3302  -16.3211
            15  C8y C    28.0996  -19.1232
            16  C8y C    28.7861  -20.3130
            17  C1x C    30.1699  -20.3132
            18  C8y C    28.0875  -21.5224
            19  C8x C    26.6704  -21.5224
            20  O5x O    28.7978  -17.9140
            21  O7x O    30.8641  -21.5158
            22  C7x C    30.1764  -22.7061
            23  C1z C    28.7702  -22.7059
            24  O6a O    30.8634  -23.8963
            25  C1b C    27.3702  -22.7053
            26  C1a C    26.6805  -23.8985
            27  O1a O    28.7702  -24.1059
            28  C1b C    24.5321  -15.6270
            29  N1b N    25.7132  -16.3087
            30  C1c C    26.9075  -15.6188
            31  C1a C    28.0956  -16.3046
            32  C1a C    26.9074  -14.2103
            33  X   Cl   33.9500  -21.5600
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2
            21   18  19 1
            22   19  11 2
            23   15  20 2
            24   17  21 1
            25   21  22 1
            26   22  23 1
            27   23  18 1
            28   22  24 2
            29   23  25 1 #Down
            30   25  26 1
            31   23  27 1 #Up
            32   14  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   30  32 1
///
ENTRY       D03226                      Drug
NAME        Lactose (JP18);
            Lactose monohydrate (NF);
            Lactose (TN)
FORMULA     C12H22O11. H2O
EXACT_MASS  360.1268
MOL_WEIGHT  360.3118
REMARK      Therapeutic category: 7111
            Product: D03226<JP>
EFFICACY    Pharmaceutic aid (tablet and capsule diluent)
DBLINKS     CAS: 64044-51-5
            PubChem: 17397379
            ChEBI: 189432
            LigandBox: D03226
            NIKKAJI: J1.436.589C
ATOM        24
            1   C1y C    35.7700  -17.2200
            2   C1y C    35.7700  -15.8200
            3   O2a O    34.5100  -17.9200
            4   C1y C    36.9600  -17.9200
            5   O2x O    36.9600  -15.1200
            6   C1b C    34.5100  -15.1200
            7   C1y C    33.3200  -18.6200
            8   C1y C    38.1500  -17.2200
            9   O1a O    36.9600  -19.3200
            10  C1y C    38.1500  -15.8200
            11  O1a O    33.4600  -16.0300
            12  O2x O    32.1300  -17.9200
            13  C1y C    33.3200  -20.0200
            14  O1a O    39.4100  -17.9200
            15  O1a O    39.4100  -15.1200
            16  C1y C    30.8700  -18.6200
            17  C1y C    32.1300  -20.7200
            18  O1a O    34.5100  -20.7200
            19  C1y C    30.8700  -20.0200
            20  C1b C    29.6800  -17.9200
            21  O1a O    32.1300  -22.1200
            22  O1a O    29.6800  -20.7200
            23  O1a O    28.6300  -18.8300
            24  O0  O    44.6600  -17.9900
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       D03227                      Drug
NAME        Bemotrizinol (USAN/INN);
            Tinosorb S (TN)
FORMULA     C38H49N3O5
EXACT_MASS  627.3672
MOL_WEIGHT  627.8128
EFFICACY    Ultraviolet screen (UVA absorber)
COMMENT     intended for use as a topicl sunscreen
DBLINKS     CAS: 187393-00-6
            PubChem: 17397380
            LigandBox: D03227
ATOM        46
            1   N5x N    15.8900  -20.3700
            2   C8y C    15.8900  -21.7700
            3   N5x N    17.1024  -22.4700
            4   C8y C    18.3149  -21.7700
            5   N5x N    18.3149  -20.3700
            6   C8y C    17.1024  -19.6700
            7   C8y C    17.1024  -18.2702
            8   C8x C    18.2980  -17.5797
            9   C8x C    18.2978  -16.1797
            10  C8y C    17.0853  -15.4799
            11  C8x C    15.8898  -16.1703
            12  C8y C    15.8899  -17.5703
            13  C8y C    19.5460  -22.4810
            14  C8y C    19.5457  -23.8699
            15  C8x C    20.7580  -24.5702
            16  C8y C    21.9706  -23.8705
            17  C8x C    21.9709  -22.4816
            18  C8x C    20.7586  -21.7813
            19  C8y C    14.6776  -22.4700
            20  C8x C    13.4821  -21.7796
            21  C8x C    12.2696  -22.4795
            22  C8y C    12.2694  -23.8795
            23  C8x C    13.4649  -24.5699
            24  C8x C    14.6774  -23.8700
            25  O2a O    17.0852  -14.0700
            26  O1a O    14.6778  -18.2703
            27  O2a O    11.0466  -24.5854
            28  C1a C     9.8377  -23.8874
            29  O1a O    18.3213  -24.5765
            30  O2a O    23.1897  -24.5747
            31  C1b C    24.3894  -23.8823
            32  C1c C    25.5743  -24.5667
            33  C1b C    26.7671  -23.8782
            34  C1b C    27.9555  -24.5646
            35  C1b C    29.1465  -23.8771
            36  C1a C    30.3358  -24.5641
            37  C1b C    25.5742  -25.9698
            38  C1a C    26.7684  -26.6596
            39  C1b C    15.8688  -13.3678
            40  C1c C    14.6715  -14.0594
            41  C1b C    13.4850  -13.3745
            42  C1b C    12.2934  -14.0628
            43  C1b C    11.1040  -13.3762
            44  C1a C     9.9139  -14.0636
            45  C1b C    14.6715  -15.4697
            46  C1a C    13.4805  -16.1576
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   10  25 1
            29   12  26 1
            30   22  27 1
            31   27  28 1
            32   14  29 1
            33   16  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  37 1
            41   37  38 1
            42   25  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   40  45 1
            49   45  46 1
///
ENTRY       D03228                      Drug
NAME        Agalsidase beta (INN);
            Agalsidase beta (genetical recombination) (JAN);
            Agalsidase beta (genetical recombination) [Agalsidase beta biosimilar 1] (JAN);
            Fabrazyme (TN)
SEQUENCE    LDNGLARTPT MGWLHWERFM CNLDCQEEPD SCISEKLFME MAELMVSEGW KDAGYEYLCI
            DDCWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL GIYADVGNKT CAGFPGSFGY
            YDIDAQTFAD WGVDLLKFDG CYCDSLENLA DGYKHMSLAL NRTGRSIVYS CEWPLYMWPF
            QKPNYTEIRQ YCNHWRNFAD IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG
            NFGLSWNQQV TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL
            RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVACNPA CFITQLLPVK
            RKLGFYEWTS RLRSHINPTG TVLLQLENTM QMSLKDLL
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB04
            Product: D03228<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (alpha-galactosidase)
  DISEASE   Fabry disease [DS:H00125]
COMMENT     Enzyme replacement therapy product
TARGET      GLA* [HSA_VAR:2717v1] [HSA:2717] [KO:K01189]
  NETWORK   N10015  Replacement of deficient GLA
INTERACTION  
DBLINKS     CAS: 104138-64-9
            PubChem: 17397381
///
ENTRY       D03229                      Drug
NAME        Bleomycin hydrochloride (JP18);
            BLM;
            Bleo (TN)
FORMULA     C50H71N16O21S2R. xHCl
REMARK      Therapeutic category: 4234
            ATC code: L01DC01
            Chemical structure group: DG00705
            Product (DG00705): D02177<JP/US> D03229<JP>
EFFICACY    Antibiotic, Antineoplastic
COMMENT     DNA synthesis inhibitor
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 67763-87-5
            PubChem: 17397382
ATOM        91
            1   C1c C    32.2983  -16.7720
            2   C5a C    33.4869  -16.0728
            3   N1b N    34.6754  -16.7720
            4   C1c C    32.2983  -18.1703
            5   O1a O    31.1097  -18.8694
            6   C1a C    33.4869  -18.8694
            7   O5a O    33.4869  -14.6745
            8   C1b C    35.8640  -16.0728
            9   C1c C    24.0483  -19.4288
            10  C5a C    25.2368  -18.7296
            11  N1b N    26.3554  -19.4288
            12  O5a O    25.2368  -17.3313
            13  C1c C    27.5440  -18.7296
            14  C1c C    27.5440  -16.7720
            15  C1c C    28.7327  -16.0728
            16  O1a O    26.3554  -16.0728
            17  C5a C    29.9212  -16.7720
            18  N1b N    31.1097  -16.0728
            19  O5a O    29.9212  -18.1703
            20  C1a C    28.7327  -14.6745
            21  C1a C    28.7327  -19.4288
            22  N5x N    19.2240  -15.2339
            23  C8y C    19.2240  -16.6322
            24  C8y C    20.4126  -17.3313
            25  C8y C    21.6711  -16.6322
            26  N5x N    21.6711  -15.2339
            27  C8y C    20.4126  -14.5347
            28  C1c C    20.4126  -13.1364
            29  N1a N    18.0355  -17.3313
            30  C5a C    22.8596  -17.3313
            31  N1b N    21.6012  -12.4371
            32  C1b C    22.7897  -13.1364
            33  C1c C    23.9783  -12.4371
            34  C5a C    25.1669  -13.1364
            35  N1a N    23.9783  -11.0388
            36  N1a N    26.3554  -12.4371
            37  O5a O    25.1669  -14.5347
            38  O5a O    24.0483  -16.6322
            39  N1b N    22.8596  -18.7296
            40  C1a C    20.4126  -18.7296
            41  C1b C    19.2240  -12.4371
            42  C5a C    18.0355  -13.1364
            43  N1a N    16.8469  -12.4371
            44  O5a O    18.0355  -14.5347
            45  C1b C    37.0525  -16.7720
            46  C8y C    37.0525  -18.1703
            47  S2x S    35.9339  -19.0093
            48  C8x C    36.3534  -20.3376
            49  C8y C    37.8216  -20.3376
            50  N5x N    38.2412  -19.0093
            51  C1c C    24.0483  -20.8271
            52  O2a O    22.8596  -21.5263
            53  C1y C    21.6012  -20.8970
            54  O2x O    20.4126  -20.1978
            55  C1y C    19.1542  -20.8970
            56  C1y C    19.1542  -22.2954
            57  C1y C    20.4126  -22.9945
            58  C1y C    21.6012  -22.2954
            59  C1b C    17.9655  -20.1978
            60  O1a O    16.7770  -20.8970
            61  O1a O    17.9655  -22.9945
            62  O1a O    20.4126  -24.3229
            63  O2a O    22.7897  -22.9945
            64  C1y C    22.7897  -24.3229
            65  O2x O    21.6012  -25.0221
            66  C1y C    21.6012  -26.4205
            67  C1y C    22.7897  -27.1195
            68  C1y C    24.0483  -26.4205
            69  C1y C    24.0483  -25.0221
            70  C1b C    20.4126  -27.1195
            71  O1a O    22.7897  -28.5178
            72  O7a O    25.4465  -27.1195
            73  O1a O    25.2368  -24.3229
            74  C8y C    25.2368  -21.5263
            75  N5x N    25.2368  -22.9246
            76  C8x C    26.4953  -23.3441
            77  N4x N    27.3343  -22.2254
            78  C8x C    26.4953  -21.1068
            79  S2x S    37.6963  -22.6797
            80  C8y C    38.5208  -21.5486
            81  C8x C    38.5180  -23.8111
            82  C8y C    39.8481  -23.3792
            83  N5x N    39.8483  -21.9809
            84  C5a C    41.0588  -24.0787
            85  R   R    42.2700  -23.3797
            86  O5a O    41.0590  -25.5113
            87  C7a C    26.8729  -26.4303
            88  N1a N    28.0530  -27.1245
            89  O6a O    26.8847  -25.0227
            90  O1a O    19.1960  -26.4303
            91  X   Cl   35.9102  -12.5301
BOND        95
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   51  52 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
BRACKET     1    34.4400  -13.3000   34.4400  -11.6200
            1    36.8200  -11.6200   36.8200  -13.3000
            1  x
  ORIGINAL  1   91
  REPEAT    1 
///
ENTRY       D03230                      Drug
NAME        Insulin human (USP/INN);
            Insulin human (genetical recombination) (JP18);
            Insulin human (biosynthesis) (JAN);
            Insulin human (synthesis) (JAN);
            Humulin (TN)
FORMULA     C257H383N65O77S6
EXACT_MASS  5803.6376
MOL_WEIGHT  5807.5702
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro Lys Thr
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Therapeutic category: 2492
            ATC code: A10AB01 A10AC01 A10AD01 A10AE01 A10AF01
            Product: D03230<JP/US>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 11061-68-0
            PubChem: 17397383
///
ENTRY       D03231                      Drug
NAME        Epoetin alfa (USAN/INN);
            Epoetin kappa (INN);
            Epoetin alfa (genetical recombination) (JP18);
            Epoetin kappa (genetical recombination) [Epoetin alfa biosimilar 1] (JAN);
            Epoetin alfa-epbx;
            Epogen (TN);
            Epoetin alfa BS (TN)
FORMULA     C809H1301N229O240S5
EXACT_MASS  18224.5242
MOL_WEIGHT  18235.7015
SEQUENCE    APPRLICDSR VLERYLLEAK EAENITTGCA EHCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQPWEP LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGD
            (Disulfide bridge: 7-161, 29-33)
  TYPE      Peptide
REMARK      Therapeutic category: 3999
            ATC code: B03XA01
            Chemical structure group: DG00177
            Product (DG00177): D03231<JP/US> D03232<JP>
EFFICACY    Anti-anemic, Hematinic, Erythropoietin receptor agonist
  DISEASE   Anemia due to chronic kidney disease [DS:H01642]
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 113427-24-0
            PubChem: 17397384
///
ENTRY       D03232                      Drug
NAME        Epoetin beta (USAN/INN);
            Epoetin beta (genetical recombination) (JP18);
            Marogen (TN)
FORMULA     C809H1301N229O240S5
EXACT_MASS  18224.5242
MOL_WEIGHT  18235.7015
REMARK      Therapeutic category: 3999
            ATC code: B03XA01
            Chemical structure group: DG00177
            Product (DG00177): D03231<JP/US> D03232<JP>
EFFICACY    Anti-anemic, Hematinic, Erythropoietin receptor agonist
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 122312-54-3
            PubChem: 17397385
///
ENTRY       D03233                      Drug
NAME        Acitazanolast hydrate (JAN);
            Zepelin (TN)
FORMULA     C9H7N5O3. H2O
EXACT_MASS  251.0655
MOL_WEIGHT  251.1989
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      Therapeutic category: 1319
            Product: D03233<JP>
EFFICACY    Antiallergic, Mediator release inhibitor
DBLINKS     PubChem: 17397386
            LigandBox: D03233
ATOM        18
            1   C8x C    23.1800  -16.6533
            2   C8y C    23.1800  -18.0578
            3   C8x C    24.3963  -18.7601
            4   C8y C    25.6127  -18.0578
            5   C8x C    25.6127  -16.6533
            6   C8x C    24.3963  -15.9510
            7   C8y C    21.9637  -18.7601
            8   N1b N    26.8542  -18.7601
            9   C5a C    28.0706  -18.0578
            10  C6a C    29.2870  -18.7601
            11  O6a O    30.5033  -18.0578
            12  O5a O    28.0706  -16.6535
            13  O6a O    29.2870  -20.1646
            14  N5x N    20.6269  -18.3434
            15  N5x N    19.8182  -19.4862
            16  N5x N    20.6551  -20.6085
            17  N4x N    21.9811  -20.1593
            18  O0  O    34.9780  -18.0578
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   10  13 2
            14    7  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18    7  17 1
///
ENTRY       D03234                      Drug
NAME        Sodium risedronate hydrate (JP18);
            Sodium risedronate hemipentahydrate;
            Actonel (TN)
FORMULA     (C7H10NO7P2. Na)2. 5H2O
EXACT_MASS  700.0189
MOL_WEIGHT  700.2646
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            ATC code: M05BA07
            Chemical structure group: DG00786
            Product (DG00786): D00942<US> D03234<JP/US> D11570<US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Osteoporosis [DS:H01593]
            Glucocorticoid-induced osteoporosis [DS:H01709]
            Paget's disease of bone [DS:H00437]
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     PubChem: 17397387
            LigandBox: D03234
ATOM        41
            1   O0  O    32.9000  -23.7300
            2   Z   Na   27.0200  -25.2000 #+
            3   C1d C    22.9600  -23.8700
            4   P1b P    24.1500  -24.5000
            5   P1b P    21.7700  -24.5000
            6   C1b C    22.9600  -22.5400
            7   C8y C    24.1500  -21.8400
            8   C8x C    25.2700  -22.5400
            9   N5x N    26.4600  -21.8400
            10  C8x C    26.4600  -20.4400
            11  C8x C    25.2700  -19.7400
            12  C8x C    24.1500  -20.4400
            13  O1c O    20.5800  -23.8700
            14  O1c O    21.7700  -25.9000
            15  O1c O    20.2300  -25.4800
            16  O1c O    25.2700  -23.8700
            17  O1c O    24.1500  -25.9000
            18  O1c O    25.2700  -25.2000 #-
            19  O1a O    22.9600  -25.2700
            20  O0  O    32.9000  -23.7300
            21  O0  O    32.9000  -23.7300
            22  O0  O    32.9000  -23.7300
            23  O0  O    32.9000  -23.7300
            24  Z   Na   27.0200  -25.2000 #+
            25  C1d C    22.9600  -23.8700
            26  P1b P    24.1500  -24.5000
            27  O1c O    25.2700  -23.8700
            28  O1c O    24.1500  -25.9000
            29  O1c O    25.2700  -25.2000 #-
            30  P1b P    21.7700  -24.5000
            31  O1c O    20.5800  -23.8700
            32  O1c O    21.7700  -25.9000
            33  O1c O    20.2300  -25.4800
            34  C1b C    22.9600  -22.5400
            35  C8y C    24.1500  -21.8400
            36  C8x C    25.2700  -22.5400
            37  N5x N    26.4600  -21.8400
            38  C8x C    26.4600  -20.4400
            39  C8x C    25.2700  -19.7400
            40  C8x C    24.1500  -20.4400
            41  O1a O    22.9600  -25.2700
BOND        34
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10    7  12 1
            11    5  13 2
            12    5  14 1
            13    5  15 1
            14    4  16 2
            15    4  17 1
            16    4  18 1
            17    3  19 1
            18   25  26 1
            19   25  30 1
            20   25  34 1
            21   34  35 1
            22   35  36 2
            23   36  37 1
            24   37  38 2
            25   38  39 1
            26   39  40 2
            27   35  40 1
            28   30  31 2
            29   30  32 1
            30   30  33 1
            31   26  27 2
            32   26  28 1
            33   26  29 1
            34   25  41 1
BRACKET     1    30.8000  -24.7100   30.8000  -22.8200
            1    33.5300  -22.8200   33.5300  -24.7100
            1  5
  ORIGINAL  1    1
  REPEAT    1   20  21  22  23
            2    18.4800  -27.8600   18.4800  -19.1800
            2    28.9100  -19.1800   28.9100  -27.8600
            2  2
  ORIGINAL  2    2   3   4  16  17  18   5  13  14  15   6   7   8   9  10  11
            2   12  19
  REPEAT    2   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            2   40  41
///
ENTRY       D03235                      Drug
NAME        Filgrastim (USP/INN);
            Filgrastim (genetical recombination) (JP18);
            Filgrastim (genetical recombination) [Filgrastim biosimilar 1] (JAN);
            Tbo-filgrastim;
            Filgrastim (genetical recombination) [Filgrastim biosimilar 2] (JAN);
            Filgrastim (genetical recombination) [Filgrastim biosimilar 3] (JAN);
            Filgrastim-sndz;
            Filgrastim-aafi;
            Neupogen (TN);
            Nivestym (TN);
            Grastofil (TN);
            Zarxio (TN)
FORMULA     C845H1339N223O243S9
EXACT_MASS  18786.6761
MOL_WEIGHT  18798.6065
SEQUENCE    MTPLGPASSL PQSFLLKCLE QVRKIQGDGA ALQEKLCATY KLCHPEELVL LGHSLGIPWA
            PLSSCPSQAL QLAGCLSQLH SGLFLYQGLL QALEGISPEL GPTLDTLQLD VADFATTIWQ
            QMEELGMAPA LQPTQGAMPA FASAFQRRAG GVLVASHLQS FLEVSYRVLR HLAQP
            (Disulfide bridge: 37-43, 65-75)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
REMARK      Therapeutic category: 3399
            ATC code: L03AA02
            Product: D03235<JP/US>
EFFICACY    Antineutropenic, Hematopoietic stimulant, Antineoplastic (enhancer), Granulocyte colony stimulating factor (G-CSF)
  DISEASE   Neutropenia [DS:H00100]
COMMENT     recombinant granulocyte colony stimulating factor (G-CSF) [HSA:1440] [KO:K05423]
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 121181-53-1
            PubChem: 17397388
///
ENTRY       D03236                      Drug
NAME        Synthetic aluminum silicate (JP18);
            Aluminum silicate, synthetic (JAN);
            Silicamin (TN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      Therapeutic category: 2343
            Chemical structure group: DG01872
            Product (DG01872): D03236<JP> D03237<JP>
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 12141-46-7
            PubChem: 17397389
///
ENTRY       D03237                      Drug
NAME        Natural aluminum silicate (JP18);
            Aluminum silicate, natural (JAN);
            Adsorbin (TN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      Therapeutic category: 2343
            Chemical structure group: DG01872
            Product (DG01872): D03236<JP> D03237<JP>
EFFICACY    Antidiarrheal
INTERACTION  
DBLINKS     CAS: 12141-46-7
            PubChem: 17397390
///
ENTRY       D03238                      Drug
NAME        Hydrotalcite (JAN/INN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: A02AD04
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 12304-65-3
            PubChem: 17397391
///
ENTRY       D03239                      Drug
NAME        Ladostigil tartrate (USAN)
FORMULA     (C16H20N2O2)2. C4H6O6
EXACT_MASS  694.3214
MOL_WEIGHT  694.7712
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
EFFICACY    Dementia therapeutic agent, Neuroprotectant, Acetylcholinesterase inhibitor, Monoamine oxidase (MAO) inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      ACHE [HSA:43] [KO:K01049]
            BCHE [HSA:590] [KO:K01050]
            MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 209394-46-7
            PubChem: 17397392
            LigandBox: D03239
ATOM        50
            1   O6a O    33.8174  -14.2695
            2   C6a C    35.0293  -13.5699
            3   C1c C    36.2410  -14.2695
            4   C1c C    37.4529  -13.5699
            5   C6a C    38.6647  -14.2695
            6   O6a O    39.8764  -13.5699
            7   O6a O    38.6647  -15.6688
            8   O6a O    35.0293  -12.1707
            9   O1a O    37.4529  -12.1707
            10  O1a O    36.2410  -15.6688
            11  C8y C    25.7600  -14.0700
            12  C8y C    25.7600  -12.6000
            13  C8x C    24.5700  -11.9000
            14  C8x C    23.3100  -12.6000
            15  C8y C    23.3100  -14.0700
            16  C8x C    24.5700  -14.7700
            17  C1y C    27.0900  -14.4900
            18  C1x C    27.9300  -13.3700
            19  C1x C    27.0900  -12.1800
            20  N1b N    27.0900  -15.8900
            21  C1b C    28.3500  -16.5900
            22  C3b C    29.5400  -15.8900
            23  C3a C    30.6600  -15.1900
            24  O7a O    22.1200  -14.7000
            25  C7a C    20.9300  -14.0000
            26  N1c N    19.6700  -14.7000
            27  O6a O    20.9300  -12.6700
            28  C1b C    18.4800  -14.0000
            29  C1a C    17.2200  -14.7000
            30  C1a C    19.6700  -16.1700
            31  C8y C    25.7600  -14.0700
            32  C8y C    25.7600  -12.6000
            33  C8x C    24.5700  -11.9000
            34  C8x C    23.3100  -12.6000
            35  C8y C    23.3100  -14.0700
            36  C8x C    24.5700  -14.7700
            37  O7a O    22.1200  -14.7000
            38  C7a C    20.9300  -14.0000
            39  N1c N    19.6700  -14.7000
            40  C1b C    18.4800  -14.0000
            41  C1a C    17.2200  -14.7000
            42  C1a C    19.6700  -16.1700
            43  O6a O    20.9300  -12.6700
            44  C1x C    27.0900  -12.1800
            45  C1x C    27.9300  -13.3700
            46  C1y C    27.0900  -14.4900
            47  N1b N    27.0900  -15.8900
            48  C1b C    28.3500  -16.5900
            49  C3b C    29.5400  -15.8900
            50  C3a C    30.6600  -15.1900
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1 #Up
            9     3  10 1 #Up
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   11  17 1
            17   17  18 1
            18   18  19 1
            19   12  19 1
            20   17  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 3
            24   15  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
            28   26  28 1
            29   28  29 1
            30   26  30 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   35  36 2
            36   31  36 1
            37   31  46 1
            38   46  45 1
            39   45  44 1
            40   32  44 1
            41   46  47 1 #Up
            42   47  48 1
            43   48  49 1
            44   49  50 3
            45   35  37 1
            46   37  38 1
            47   38  39 1
            48   38  43 2
            49   39  40 1
            50   40  41 1
            51   39  42 1
BRACKET     1    15.4000  -16.9400   15.4000  -11.5500
            1    31.8500  -11.5500   31.8500  -16.9400
            1  2
  ORIGINAL  1   11  12  13  14  15  16  24  25  26  28  29  30  27  19  18  17
            1   20  21  22  23
  REPEAT    1   31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
            1   47  48  49  50
///
ENTRY       D03240                      Drug
NAME        Zinostatin stimalamer (JAN/INN);
            Smancs (TN)
REMARK      Chemical structure group: DG02868
EFFICACY    Antineoplastic
COMMENT     DNA-strand breakage
TARGET      DNA
DBLINKS     CAS: 123760-07-6
            PubChem: 17397393
            NIKKAJI: J2.221.383K
///
ENTRY       D03241                      Drug
NAME        Nitecapone (INN)
FORMULA     C12H11NO6
EXACT_MASS  265.0586
MOL_WEIGHT  265.2188
CLASS       Neuropsychiatric agent
             DG01497  Catechol O-methyltransferase inhibitor
EFFICACY    Antiparkinsonian, COMT inhibitor
COMMENT     Nitrocatechols
TARGET      COMT [HSA:1312] [KO:K00545]
DBLINKS     CAS: 116313-94-1
            PubChem: 17397394
            ChEBI: 166596
            PDB-CCD: EAO
            LigandBox: D03241
            NIKKAJI: J227.994K
ATOM        19
            1   C8y C    32.0364  -16.4247
            2   C8x C    33.2365  -15.7316
            3   C2b C    30.8249  -15.7316
            4   C8x C    32.0307  -17.8287
            5   C8y C    34.4537  -16.4247
            6   C2c C    29.6131  -16.4190
            7   C8y C    33.2365  -18.5335
            8   C8y C    34.4537  -17.8287
            9   N2b N    35.6654  -15.7316 #+
            10  C5a C    28.4074  -15.7257
            11  C5a C    29.6131  -17.8111
            12  O1a O    33.2539  -19.9314
            13  O1a O    35.6713  -18.5276
            14  O3a O    35.6713  -14.3277
            15  O3a O    36.8770  -16.4190 #-
            16  C1a C    27.1960  -16.4131
            17  O5a O    28.4133  -14.3220
            18  C1a C    28.3767  -18.5249
            19  O5a O    30.8354  -18.5168
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17    7   8 1
            18   11  18 1
            19   11  19 2
///
ENTRY       D03242                      Drug
NAME        Magnesium aluminometasilicate (JP18/NF);
            Spiegel (TN)
FORMULA     Al2Mg2O11Si3. xH2O
REMARK      Product (mixture): D08704<JP>
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 12408-47-8
            PubChem: 17397395
///
ENTRY       D03243                      Drug
NAME        Sodium borate (JP18/NF);
            Sodium tetraborate decahydrate;
            Sodium borate (TN)
FORMULA     B4O7. 10H2O. 2Na
EXACT_MASS  382.0868
MOL_WEIGHT  381.3721
REMARK      Therapeutic category: 1319
            ATC code: S01AX07
            Product: D03243<JP>
EFFICACY    Antiseptic (ophthalmic), Pharmaceutic aid (alkalizing)
DBLINKS     CAS: 1303-96-4
            PubChem: 17397396
            NIKKAJI: J138.845B
ATOM        23
            1   O0  O    19.0400  -16.9400
            2   Z   B    20.2524  -16.2400
            3   O2a O    21.4649  -16.9400
            4   Z   B    22.6773  -16.2400
            5   O2a O    23.8897  -16.9400
            6   Z   B    25.1022  -16.2400
            7   O2a O    26.3146  -16.9400
            8   Z   B    27.5270  -16.2400
            9   O0  O    28.7395  -16.9400
            10  O1a O    25.1022  -14.8403 #-
            11  O1a O    22.6773  -14.8400 #-
            12  Z   Na   22.5400  -12.9500 #+
            13  Z   Na   25.0344  -12.9161 #+
            14  O0  O    35.0700  -15.6800
            15  O0  O    35.0700  -15.6800
            16  O0  O    35.0700  -15.6800
            17  O0  O    35.0700  -15.6800
            18  O0  O    35.0700  -15.6800
            19  O0  O    35.0700  -15.6800
            20  O0  O    35.0700  -15.6800
            21  O0  O    35.0700  -15.6800
            22  O0  O    35.0700  -15.6800
            23  O0  O    35.0700  -15.6800
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     6  10 1
            10    4  11 1
BRACKET     1    32.8300  -16.7300   32.8300  -14.6300
            1    35.9800  -14.6300   35.9800  -16.7300
            1  10
  ORIGINAL  1   14
  REPEAT    1   15  16  17  18  19  20  21  22  23
///
ENTRY       D03244                      Drug
NAME        Kaolin (JP18/USP);
            Kaolin (TN)
REMARK      ATC code: A07BC02
EFFICACY    Pharmaceutic aid (adsorbent, excipient)
DBLINKS     CAS: 1332-58-7
            PubChem: 17397397
            ChEBI: 140503
            NIKKAJI: J203.717C
///
ENTRY       D03245                      Drug
NAME        Nartograstim (genetical recombination) (JP18);
            Nartograstim (INN)
FORMULA     C850H1344N226O245S8
EXACT_MASS  18893.7422
MOL_WEIGHT  18905.6536
SEQUENCE    MAPTYRASSL PQSFLLKSLE QVRKIQGDGA ALQEKLCATY KLCHPEELVL LGHSLGIPWA
            PLSSCPSQAL QLAGCLSQLH SGLFLYQGLL QALEGISPEL GPTLDTLQLD VADFATTIWQ
            QMEELGMAPA LQPTQGAMPA FASAFQRRAG GVLVASHLQS FLEVSYRVLR HLAQP
            (Disulfide bridge: 37-43, 65-75)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte colony stimulating factor (G-CSF)
COMMENT     recombinant Granulocyte colony stimulating factor (G-CSF) [HSA:1440] [KO:K05423]
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 134088-74-7
            PubChem: 17397398
            NIKKAJI: J375.122H
///
ENTRY       D03246                      Drug
NAME        Mecobalamin (JP18/USAN);
            Adestolmin (TN)
FORMULA     C62H88N13O14P. Co. CH3
EXACT_MASS  1343.5878
MOL_WEIGHT  1344.3823
REMARK      Same as: C06453
            Therapeutic category: 3136
            ATC code: B03BA05
            Product: D03246<JP>
EFFICACY    Hematinic, Peripheral neuropathy agent, Supplement (vitamin B12)
DBLINKS     CAS: 13422-55-4
            PubChem: 17397399
            ChEBI: 28115
            NIKKAJI: J1.706.550E
ATOM        92
            1   N2x N     3.4519  -10.0843
            2   N1x N     3.3069  -11.6708 #-
            3   N2x N     5.1468  -10.1134
            4   N2x N     5.1280  -11.7404
            5   N5x N     5.1246  -16.2379
            6   C1z C     2.6838  -10.2149
            7   C2y C     3.5853   -9.3237
            8   C1y C     2.6838  -11.6464
            9   C2y C     3.5819  -12.5259
            10  C2y C     4.9886   -9.3492
            11  C2y C     5.9260  -10.1894
            12  C2y C     4.9920  -12.5011
            13  C2y C     5.9114  -11.6353
            14  C8y C     5.8534  -16.4721
            15  C8x C     4.6818  -16.8694
            16  C1z C     2.3232   -9.5074
            17  C1a C     1.9148  -10.4201
            18  C1y C     2.8855   -8.9596
            19  C2y C     4.2845   -9.0605
            20  C1y C     2.3232  -12.3463
            21  C1z C     2.8855  -12.8906
            22  C2y C     4.2845  -12.8002
            23  C1z C     5.6704   -8.9630
            24  C1y C     6.2431   -9.4750
            25  C2x C     6.2217  -10.9107
            26  C1y C     5.6773  -12.8803
            27  C1z C     6.2507  -12.3463
            28  C8y C     5.8569  -17.2362
            29  C8x C     6.5243  -16.0935
            30  N4y N     5.1246  -17.4780
            31  C1b C     1.5438   -9.4998
            32  C1a C     2.1097   -8.7544
            33  C1b C     2.9042   -8.1845
            34  C1a C     4.2810   -8.2633
            35  C1b C     1.4720  -12.3429
            36  C1b C     2.8820  -13.6658
            37  C1a C     3.6239  -13.0890
            38  C1a C     4.2810  -13.5905
            39  C1b C     5.6669   -8.1734
            40  C1b C     7.0182   -9.4674
            41  C1b C     5.7526  -13.6589
            42  C1a C     6.9969  -12.1397
            43  C1a C     6.5353  -13.0779
            44  C8x C     6.5243  -17.6300
            45  C8y C     7.1959  -16.4721
            46  C1y C     2.3985  -19.4263
            47  C5a C     1.1583   -8.8255
            48  C1b C     2.2292   -7.7872
            49  C5a C     1.1901  -13.0710
            50  C1b C     2.1967  -14.0665
            51  C5a C     6.3295   -7.7768
            52  C1b C     7.4079   -8.7897
            53  C1b C     6.4636  -13.9795
            54  C8y C     7.1959  -17.2362
            55  C1a C     7.8556  -16.0970
            56  C1y C     2.1635  -18.6982
            57  O2x O     1.7310  -19.8050
            58  N1a N     0.3824   -8.8221
            59  O5a O     1.1333   -7.9756
            60  C5a C     2.2326   -7.0122
            61  N1a N     0.4260  -13.1898
            62  O5a O     1.6806  -13.6624
            63  C5a C     2.1891  -14.8486
            64  N1a N     6.3295   -7.0066
            65  O5a O     7.0113   -8.1699
            66  C5a C     8.1831   -8.7862
            67  C5a C     6.5430  -14.7553
            68  C1a C     7.8556  -17.6300
            69  C1y C     1.4036  -18.6829
            70  O1a O     2.6257  -18.0735
            71  C1y C     1.1583  -19.4075
            72  N1a N     1.5652   -6.6129
            73  O5a O     2.9180   -6.6276
            74  N1b N     1.5072  -15.2348
            75  O5a O     2.8640  -15.2458
            76  N1a N     8.5845   -8.1043
            77  O5a O     8.5914   -9.4640
            78  N1a N     5.9004  -15.2065
            79  O5a O     7.2566  -15.0801
            80  O2b O     0.9517  -18.0556
            81  C1b C     0.3755  -19.6750
            82  C1b C     1.5149  -16.0389
            83  P1b P     0.0936  -17.6770
            84  O1a O     0.2636  -20.2022
            85  C1c C     0.8156  -16.4542
            86  O2b O     0.8156  -17.2583
            87  O1c O    -0.6200  -17.2583 #-
            88  O1c O    -0.4866  -18.2615
            89  C1a C     0.1151  -16.0466
            90  C1a C     4.9500   -8.5500
            91  Z   Co    4.0167  -10.9292 #3+
            92  C0  C     7.7708  -10.8458 #-
BOND        97
            1     1   6 1
            2     1   7 2
            3     2   8 1
            4     2   9 1
            5     3  10 1
            6     3  11 2
            7     4  12 2
            8     4  13 1
            9     5  14 1
            10    5  15 2
            11    6  16 1
            12    6  17 1 #Down
            13    7  18 1
            14    7  19 1
            15    8  20 1
            16    9  21 1
            17    9  22 2
            18   10  23 1
            19   11  24 1
            20   11  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 2
            24   14  29 1
            25   15  30 1
            26   16  31 1 #Up
            27   16  32 1 #Down
            28   18  33 1 #Down
            29   19  34 1
            30   20  35 1 #Up
            31   21  36 1 #Down
            32   21  37 1 #Up
            33   22  38 1
            34   23  39 1 #Up
            35   24  40 1 #Down
            36   26  41 1 #Down
            37   27  42 1
            38   27  43 1
            39   28  44 1
            40   29  45 2
            41   30  46 1
            42   31  47 1
            43   33  48 1
            44   35  49 1
            45   36  50 1
            46   39  51 1
            47   40  52 1
            48   41  53 1
            49   44  54 2
            50   45  55 1
            51   46  56 1
            52   46  57 1 #Up
            53   47  58 1
            54   47  59 2
            55   48  60 1
            56   49  61 1
            57   49  62 2
            58   50  63 1
            59   51  64 1
            60   51  65 2
            61   52  66 1
            62   53  67 1
            63   54  68 1
            64   56  69 1
            65   56  70 1
            66   71  57 1 #Up
            67   60  72 1
            68   60  73 2
            69   63  74 1
            70   63  75 2
            71   66  76 1
            72   66  77 2
            73   67  78 1
            74   67  79 2
            75   69  80 1
            76   71  81 1
            77   74  82 1
            78   80  83 1
            79   81  84 1
            80   82  85 1
            81   83  86 1
            82   83  87 1
            83   83  88 2
            84   85  89 1
            85    6   8 1
            86   10  19 2
            87   12  22 1
            88   13  25 2
            89   16  18 1
            90   20  21 1
            91   23  24 1
            92   26  27 1
            93   28  30 1
            94   45  54 1
            95   69  71 1
            96   85  86 1
            97   23  90 1 #Down
///
ENTRY       D03247                      Drug
NAME        Lenograstim (USAN/INN);
            Lenograstim (genetical recombination) (JP18);
            Neutrogin (TN)
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
REMARK      Therapeutic category: 3399
            ATC code: L03AA10
            Product: D03247<JP>
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte colony stimulating factor (G-CSF)
COMMENT     Recombinant granulocyte colony stimulating factor (G-CSF) [HSA:1440] [KO:K05423]
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 135968-09-1
            PubChem: 17397400
///
ENTRY       D03248                      Drug
NAME        Clorgiline (INN);
            Clorgyline
FORMULA     C13H15Cl2NO
EXACT_MASS  271.0531
MOL_WEIGHT  272.1703
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
REMARK      Same as: C11685
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 17780-72-2
            PubChem: 17397401
            ChEBI: 3763
            PDB-CCD: MLG
            LigandBox: D03248
            NIKKAJI: J10.191E
ATOM        17
            1   C1b C    25.5302  -19.1297
            2   N1c N    25.5302  -20.5361
            3   C1b C    26.7382  -21.2247
            4   C1a C    24.3163  -21.2306
            5   C3b C    27.9519  -20.5244
            6   C3a C    29.1162  -19.7510
            7   C1b C    24.3251  -18.4176
            8   C8y C    20.6990  -19.1072
            9   O2a O    21.9070  -18.4129
            10  C8x C    20.6990  -20.5135
            11  C8y C    19.4853  -18.4070
            12  C8x C    19.4853  -21.2138
            13  C8x C    18.2656  -19.1072
            14  C8y C    18.2656  -20.5135
            15  C1b C    23.1146  -19.1133
            16  X   Cl   19.4866  -17.0108
            17  X   Cl   17.0573  -21.2131
BOND        17
            1     2   4 1
            2     3   5 1
            3     5   6 3
            4     8   9 1
            5     8  10 1
            6     8  11 2
            7    10  12 2
            8    11  13 1
            9    12  14 1
            10   13  14 2
            11    7   1 1
            12    9  15 1
            13   15   7 1
            14    1   2 1
            15   11  16 1
            16    2   3 1
            17   14  17 1
///
ENTRY       D03249                      Drug
NAME        Bisoctrizole (USP/INN)
FORMULA     C41H50N6O2
EXACT_MASS  658.3995
MOL_WEIGHT  658.8747
EFFICACY    Ultraviolet screen (UVA absorber)
COMMENT     intended for use as a topicl sunscreen
DBLINKS     CAS: 103597-45-1
            PubChem: 17397402
            LigandBox: D03249
            NIKKAJI: J94.801B
ATOM        49
            1   C8y C    17.5811  -16.1159
            2   C8x C    17.5811  -17.5171
            3   C8y C    18.7946  -18.2178
            4   C8x C    20.0081  -17.5171
            5   C8y C    20.0081  -16.1159
            6   C8y C    18.7946  -15.4153
            7   C1b C    21.2403  -15.4043
            8   C8y C    22.4466  -16.1006
            9   C8x C    22.4470  -17.5167
            10  C8y C    23.6607  -18.2171
            11  C8x C    24.8741  -17.5160
            12  C8y C    24.8736  -16.0998
            13  C8y C    23.6599  -15.3995
            14  C1d C    18.7946  -19.6188
            15  C1d C    23.6611  -19.6189
            16  O1a O    18.7946  -14.0142
            17  O1a O    23.6597  -14.0141
            18  N4y N    26.0755  -15.4056
            19  N4y N    16.3676  -15.4153
            20  N5x N    16.2214  -14.0242
            21  C8y C    14.8532  -13.7334
            22  C8y C    14.1538  -14.9446
            23  N5x N    15.0897  -15.9842
            24  N5x N    27.3451  -15.9707
            25  C8y C    28.2749  -14.9377
            26  C8y C    27.5799  -13.7343
            27  N5x N    26.2205  -14.0234
            28  C8x C    14.1526  -12.5198
            29  C8x C    12.7514  -12.5198
            30  C8x C    12.0519  -13.7311
            31  C8x C    12.7526  -14.9446
            32  C8x C    29.6762  -14.9375
            33  C8x C    30.3766  -13.7240
            34  C8x C    29.6816  -12.5205
            35  C8x C    28.2803  -12.5207
            36  C1a C    18.7946  -21.0201
            37  C1b C    17.0209  -19.6188
            38  C1a C    20.1734  -19.6188
            39  C1a C    23.6611  -21.0202
            40  C1b C    25.4278  -19.6187
            41  C1a C    22.2753  -19.6191
            42  C1d C    15.9702  -21.5325
            43  C1d C    26.4787  -21.5324
            44  C1a C    15.2702  -22.7449
            45  C1a C    14.7622  -20.8352
            46  C1a C    17.1867  -22.2347
            47  C1a C    27.1787  -22.7448
            48  C1a C    27.6652  -20.8476
            49  C1a C    25.2402  -22.2472
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    3  14 1
            16   10  15 1
            17    6  16 1
            18   13  17 1
            19   12  18 1
            20    1  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   18  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   18  27 1
            31   21  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   22  31 1
            36   25  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   26  35 1
            41   14  36 1
            42   14  37 1
            43   14  38 1
            44   15  39 1
            45   15  40 1
            46   15  41 1
            47   37  42 1
            48   40  43 1
            49   42  44 1
            50   42  45 1
            51   42  46 1
            52   43  47 1
            53   43  48 1
            54   43  49 1
///
ENTRY       D03250                      Drug
NAME        Insulin glargine (USAN/INN);
            Insulin glargine (genetical recombination) (JP18);
            Insulin glargine (genetical recombination) [Insulin glargin biosimilar 1] (JAN);
            Insulin glargine (genetical recombination) [Insulin glargin biosimilar 2] (JAN);
            Lantus (TN)
FORMULA     C267H404N72O78S6
EXACT_MASS  6058.8184
MOL_WEIGHT  6062.8903
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Gly
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro Lys Thr
            Arg Arg
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01797  Insulin analog, long-acting
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Therapeutic category: 2492
            ATC code: A10AE04
            Product: D03250<JP/US>
            Product (mixture): D11034<JP/US>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 160337-95-1
            PubChem: 17397403
            NIKKAJI: J2.173.686D
///
ENTRY       D03251                      Drug
NAME        Charcoal, activated (USP);
            Medicinal carbon (JP18);
            Medicinal carbon (TN)
REMARK      Therapeutic category: 2319
            ATC code: A07BA01
            Product: D03251<JP>
EFFICACY    Antidiarrheal, Antidote, Pharmaceutic aid (adsorbent)
INTERACTION  
DBLINKS     CAS: 16291-96-6
            PubChem: 17397404
///
ENTRY       D03252                      Drug
NAME        Bosutinib (USAN)
FORMULA     C26H29Cl2N5O3
EXACT_MASS  529.1647
MOL_WEIGHT  530.4462
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EA04
            Chemical structure group: DG00718
            Product (DG00718): D09728<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      ABL1 [HSA:25] [KO:K06619]
            SRC [HSA:6714] [KO:K05704]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 380843-75-4
            PubChem: 17397405
            ChEBI: 39112
            PDB-CCD: DB8
            LigandBox: D03252
            NIKKAJI: J1.678.415J
ATOM        36
            1   C8x C     9.8958  -21.5428
            2   C8y C     9.8958  -22.9346
            3   C8y C    11.1012  -23.6306
            4   C8y C    12.3066  -22.9346
            5   C8y C    12.3066  -21.5428
            6   N5x N    11.1012  -20.8469
            7   C8x C    13.5120  -23.6306
            8   C8y C    14.7174  -22.9346
            9   C8y C    14.7174  -21.5428
            10  C8x C    13.5120  -20.8469
            11  N1b N    11.1012  -25.0225
            12  O2a O    15.9254  -20.8471
            13  C1b C    17.1327  -21.5441
            14  C8y C    12.3073  -25.7188
            15  C8y C    12.3073  -27.1103
            16  C8x C    13.5127  -27.8062
            17  C8y C    14.7180  -27.1103
            18  C8y C    14.7180  -25.7188
            19  C8x C    13.5127  -25.0229
            20  X   Cl   15.9256  -27.8074
            21  C1b C    18.3178  -20.8604
            22  C1b C    19.5241  -21.5574
            23  N1y N    20.6976  -20.8803
            24  C1x C    21.8864  -21.5674
            25  C1x C    23.0930  -20.8714
            26  N1y N    23.0936  -19.4785
            27  C1x C    21.9048  -18.7914
            28  C1x C    20.6981  -19.4874
            29  O2a O    15.9124  -23.6600
            30  C1a C    17.1249  -22.9600
            31  X   Cl   11.1131  -27.7995
            32  O2a O    15.9290  -25.0196
            33  C1a C    17.1512  -25.7255
            34  C3b C     8.6529  -23.6519
            35  N3a N     7.4405  -24.3519
            36  C1a C    24.3192  -18.7718
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32    8  29 1
            33   29  30 1
            34   15  31 1
            35   18  32 1
            36   32  33 1
            37    2  34 1
            38   34  35 3
            39   26  36 1
///
ENTRY       D03253                      Drug
NAME        Brecanavir (USAN)
FORMULA     C33H41N3O10S2
EXACT_MASS  703.2233
MOL_WEIGHT  703.8227
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
EFFICACY    Antiviral, HIV protease inhibitor
COMMENT     Treatment of HIV infections in combination with other antiretroviral agent
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 313682-08-5
            PubChem: 17397406
            PDB-CCD: 385
            LigandBox: D03253
ATOM        48
            1   C1y C    30.5548  -16.0483
            2   N1c N    22.0687  -16.6795
            3   C1b C    23.2609  -15.9781
            4   S4a S    20.8764  -15.9781
            5   C1c C    24.5233  -16.6795
            6   C8y C    19.6140  -16.6795
            7   C1c C    25.7156  -15.9781
            8   C1b C    25.7156  -14.5755
            9   N1b N    26.9079  -16.6795
            10  C8y C    24.5233  -13.8741
            11  C7a C    28.1001  -15.9781
            12  C8x C    23.2609  -14.5755
            13  C8x C    24.5233  -12.4715
            14  O7a O    29.3625  -16.6795
            15  O6a O    28.1001  -14.5755
            16  C8x C    22.0687  -13.8741
            17  C8x C    23.2609  -11.7701
            18  C8y C    22.0687  -12.4715
            19  C8x C    19.6140  -18.0821
            20  C8x C    18.4217  -18.7835
            21  C8y C    17.2295  -18.0821
            22  C8y C    17.2295  -16.6795
            23  C8x C    18.4217  -15.9781
            24  C1b C    22.0687  -18.0821
            25  C1c C    20.8764  -18.8536
            26  O1a O    24.4532  -18.0821
            27  O3c O    21.8583  -14.9963
            28  O3c O    19.8945  -14.9963
            29  O2x O    15.8969  -16.2587
            30  C1x C    15.0553  -17.3808
            31  O2x O    15.8969  -18.5029
            32  O2a O    20.8764  -11.7701
            33  C1b C    19.6841  -12.4715
            34  C8y C    18.4919  -11.7701
            35  C8x C    18.4919  -10.3701
            36  S2x S    17.1604   -9.9375
            37  C8y C    16.3375  -11.0701
            38  N5x N    17.1604  -12.2028
            39  C1a C    14.9100  -11.0703
            40  C1a C    19.6640  -19.5536
            41  C1a C    21.5919  -20.0234
            42  C1y C    31.8979  -16.4307
            43  C1y C    32.6702  -15.2630
            44  O2x O    31.7984  -14.1676
            45  C1x C    30.4872  -14.6582
            46  C1x C    32.7697  -17.5261
            47  C1x C    34.0109  -17.0354
            48  O2x O    34.0194  -15.6368
BOND        53
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   16  18 2
            17   17  18 1
            18    6  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23    6  23 1
            24    2  24 1
            25   24  25 1
            26    5  26 1 #Down
            27    4  27 2
            28    4  28 2
            29   22  29 1
            30   29  30 1
            31   30  31 1
            32   21  31 1
            33   18  32 1
            34   32  33 1
            35   33  34 1
            36    1  14 1 #Up
            37   34  35 2
            38   35  36 1
            39   36  37 1
            40   37  38 2
            41   34  38 1
            42   37  39 1
            43   25  40 1
            44   25  41 1
            45    1  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49    1  45 1
            50   42  46 1
            51   46  47 1
            52   47  48 1
            53   43  48 1
///
ENTRY       D03254                      Drug
NAME        Flufenamate aluminum (JAN);
            Flufenamic acid aluminum;
            Opyrin (TN)
FORMULA     (C14H9F3NO2)3. Al
EXACT_MASS  867.1572
MOL_WEIGHT  867.6474
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      Therapeutic category: 1141
            ATC code: M01AG03
            Chemical structure group: DG00757
            Product (DG00757): D01823<JP> D03254<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Aniline derivative, Fenamic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 16449-54-0
            PubChem: 17397407
            LigandBox: D03254
            NIKKAJI: J60.106C
ATOM        61
            1   C8x C    19.6700  -19.4600
            2   C8y C    19.6700  -18.0600
            3   C8y C    18.4576  -17.3600
            4   C8x C    17.2451  -18.0600
            5   C8x C    17.2451  -19.4600
            6   C8x C    18.4576  -20.1600
            7   N1b N    20.8824  -17.3600
            8   C8y C    22.0779  -18.0504
            9   C8x C    22.0779  -19.4597
            10  C8x C    23.2904  -20.1597
            11  C8x C    24.5028  -19.4597
            12  C8y C    24.5028  -18.0503
            13  C8x C    23.2903  -17.3504
            14  C6a C    18.4576  -15.9602
            15  O6a O    19.6868  -15.2504 #-
            16  O6a O    17.2620  -15.2698
            17  C1d C    25.7089  -17.3540
            18  X   F    26.9214  -16.6540
            19  X   F    26.4089  -18.5664
            20  X   F    25.0089  -16.1415
            21  Z   Al   32.5500  -17.8500 #3+
            22  C8x C    19.6700  -19.4600
            23  C8y C    19.6700  -18.0600
            24  C8y C    18.4576  -17.3600
            25  C8x C    17.2451  -18.0600
            26  C8x C    17.2451  -19.4600
            27  C8x C    18.4576  -20.1600
            28  C6a C    18.4576  -15.9602
            29  O6a O    19.6868  -15.2504 #-
            30  O6a O    17.2620  -15.2698
            31  N1b N    20.8824  -17.3600
            32  C8y C    22.0779  -18.0504
            33  C8x C    22.0779  -19.4597
            34  C8x C    23.2904  -20.1597
            35  C8x C    24.5028  -19.4597
            36  C8y C    24.5028  -18.0503
            37  C8x C    23.2903  -17.3504
            38  C1d C    25.7089  -17.3540
            39  X   F    26.9214  -16.6540
            40  X   F    26.4089  -18.5664
            41  X   F    25.0089  -16.1415
            42  C8x C    19.6700  -19.4600
            43  C8y C    19.6700  -18.0600
            44  C8y C    18.4576  -17.3600
            45  C8x C    17.2451  -18.0600
            46  C8x C    17.2451  -19.4600
            47  C8x C    18.4576  -20.1600
            48  C6a C    18.4576  -15.9602
            49  O6a O    19.6868  -15.2504 #-
            50  O6a O    17.2620  -15.2698
            51  N1b N    20.8824  -17.3600
            52  C8y C    22.0779  -18.0504
            53  C8x C    22.0779  -19.4597
            54  C8x C    23.2904  -20.1597
            55  C8x C    24.5028  -19.4597
            56  C8y C    24.5028  -18.0503
            57  C8x C    23.2903  -17.3504
            58  C1d C    25.7089  -17.3540
            59  X   F    26.9214  -16.6540
            60  X   F    26.4089  -18.5664
            61  X   F    25.0089  -16.1415
BOND        63
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    3  14 1
            16   14  15 1
            17   14  16 2
            18   12  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   22  27 1
            28   23  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 2
            32   34  35 1
            33   35  36 2
            34   36  37 1
            35   32  37 2
            36   24  28 1
            37   28  29 1
            38   28  30 2
            39   36  38 1
            40   38  39 1
            41   38  40 1
            42   38  41 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   42  47 1
            49   43  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 2
            53   54  55 1
            54   55  56 2
            55   56  57 1
            56   52  57 2
            57   44  48 1
            58   48  49 1
            59   48  50 2
            60   56  58 1
            61   58  59 1
            62   58  60 1
            63   58  61 1
BRACKET     1    15.8200  -21.0000   15.8200  -14.0000
            1    28.2800  -14.0000   28.2800  -21.0000
            1  3
  ORIGINAL  1    1   2   3   4   5   6  14  15  16   7   8   9  10  11  12  13
            1   17  18  19  20
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            1   54  55  56  57  58  59  60  61
///
ENTRY       D03255                      Drug
NAME        Calcium hopantenate hydrate (JAN);
            Hopate (TN)
FORMULA     ((C10H18NO5)2. Ca)2. H2O
EXACT_MASS  1026.4097
MOL_WEIGHT  1027.1858
EFFICACY    Brain metabolism enhancer
DBLINKS     PubChem: 17397408
            LigandBox: D03255
ATOM        67
            1   O0  O    35.1053   -8.9283
            2   O1a O     9.6600   -5.6000
            3   C1b C    10.8500   -4.9000
            4   C1d C    12.0400   -5.6000
            5   C1c C    13.3000   -4.9000
            6   C5a C    14.4900   -5.6000
            7   N1b N    15.6800   -4.9000
            8   C1b C    16.9400   -5.6000
            9   C1b C    18.1300   -4.9000
            10  C1b C    19.3200   -5.6000
            11  C6a C    20.5800   -4.9000
            12  O6a O    21.7700   -5.6000 #-
            13  C1a C    11.0600   -6.6500
            14  C1a C    13.0900   -6.6500
            15  O1a O    13.3000   -3.5000
            16  O5a O    14.4900   -7.0000
            17  O6a O    20.5800   -3.5000
            18  Z   Ca   22.4000   -7.0700 #2+
            19  O1a O    35.5600   -5.5300
            20  C1b C    34.3700   -4.8300
            21  C1d C    33.1100   -5.5300
            22  C1c C    31.9200   -4.8300
            23  C5a C    30.7300   -5.5300
            24  N1b N    29.4700   -4.8300
            25  C1b C    28.2800   -5.5300
            26  C1b C    27.0900   -4.8300
            27  C1b C    25.9000   -5.5300
            28  C6a C    24.6400   -4.8300
            29  O6a O    23.4500   -5.5300 #-
            30  C1a C    34.1600   -6.5800
            31  C1a C    32.1300   -6.5800
            32  O1a O    31.9200   -3.4300
            33  O5a O    30.7300   -6.9300
            34  O6a O    24.6400   -3.4300
            35  O1a O     9.6600   -5.6000
            36  C1b C    10.8500   -4.9000
            37  C1d C    12.0400   -5.6000
            38  C1c C    13.3000   -4.9000
            39  C5a C    14.4900   -5.6000
            40  N1b N    15.6800   -4.9000
            41  C1b C    16.9400   -5.6000
            42  C1b C    18.1300   -4.9000
            43  C1b C    19.3200   -5.6000
            44  C6a C    20.5800   -4.9000
            45  O6a O    21.7700   -5.6000 #-
            46  O6a O    20.5800   -3.5000
            47  O5a O    14.4900   -7.0000
            48  O1a O    13.3000   -3.5000
            49  C1a C    11.0600   -6.6500
            50  C1a C    13.0900   -6.6500
            51  Z   Ca   22.4000   -7.0700 #2+
            52  O1a O    35.5600   -5.5300
            53  C1b C    34.3700   -4.8300
            54  C1d C    33.1100   -5.5300
            55  C1c C    31.9200   -4.8300
            56  C5a C    30.7300   -5.5300
            57  N1b N    29.4700   -4.8300
            58  C1b C    28.2800   -5.5300
            59  C1b C    27.0900   -4.8300
            60  C1b C    25.9000   -5.5300
            61  C6a C    24.6400   -4.8300
            62  O6a O    23.4500   -5.5300 #-
            63  O6a O    24.6400   -3.4300
            64  O5a O    30.7300   -6.9300
            65  O1a O    31.9200   -3.4300
            66  C1a C    34.1600   -6.5800
            67  C1a C    32.1300   -6.5800
BOND        60
            1     3   4 1
            2     8   9 1
            3     9  10 1
            4     4   5 1
            5    10  11 1
            6    11  12 1
            7     5   6 1
            8     4  13 1
            9     2   3 1
            10    4  14 1
            11    6   7 1
            12    5  15 1 #Up
            13    6  16 2
            14    7   8 1
            15   11  17 2
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   28  29 1
            26   21  30 1
            27   21  31 1
            28   22  32 1 #Down
            29   23  33 2
            30   28  34 2
            31   36  37 1
            32   41  42 1
            33   42  43 1
            34   37  38 1
            35   43  44 1
            36   44  45 1
            37   38  39 1
            38   37  49 1
            39   35  36 1
            40   37  50 1
            41   39  40 1
            42   38  48 1 #Up
            43   39  47 2
            44   40  41 1
            45   44  46 2
            46   52  53 1
            47   53  54 1
            48   54  55 1
            49   55  56 1
            50   56  57 1
            51   57  58 1
            52   58  59 1
            53   59  60 1
            54   60  61 1
            55   61  62 1
            56   54  66 1
            57   54  67 1
            58   55  65 1 #Down
            59   56  64 2
            60   61  63 2
BRACKET     1     8.6100   -8.3300    8.6100   -2.8700
            1    36.8200   -2.8700   36.8200   -8.3300
            1  2
  ORIGINAL  1    2   3   4   5   6   7   8   9  10  11  12  17  16  15  13  14
            1   18  19  20  21  22  23  24  25  26  27  28  29  34  33  32  30
            1   31
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67
///
ENTRY       D03256                      Drug
NAME        Valganciclovir hydrochloride (JAN/USP);
            Valcyte (TN)
FORMULA     C14H22N6O5. HCl
EXACT_MASS  390.1418
MOL_WEIGHT  390.8226
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      Therapeutic category: 6250
            ATC code: J05AB14
            Chemical structure group: DG00649
            Product (DG00649): D03256<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Cytomegalovirus (CMV) retinitis [DS:H00368]
COMMENT     Active form of prodrug: Ganciclovir [DR:D00333]
TARGET      HCMV DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 175865-59-5
            PubChem: 17397409
            LigandBox: D03256
ATOM        26
            1   C8y C    27.4400  -16.6600
            2   C8y C    27.4400  -15.2600
            3   N4y N    26.1800  -17.2200
            4   N4x N    28.7700  -17.3600
            5   N5x N    26.1100  -14.9100
            6   C8y C    28.5600  -14.4900
            7   C8x C    25.3400  -16.1000
            8   C8y C    29.8900  -16.5900
            9   N5x N    29.8900  -15.1200
            10  O5x O    28.5600  -13.0900
            11  N1a N    31.1500  -17.2200
            12  C1b C    26.1800  -18.6200
            13  O2a O    24.9900  -19.3200
            14  C1c C    23.8000  -18.6200
            15  C1b C    22.6100  -19.3200
            16  C1b C    23.8000  -17.2200
            17  O7a O    21.4200  -18.6900
            18  C7a C    20.2300  -19.3200
            19  C1c C    19.0400  -18.6900
            20  C1c C    17.8500  -19.3200
            21  O1a O    22.6100  -16.5900
            22  O6a O    20.2300  -20.7900
            23  C1a C    16.6600  -18.6900
            24  C1a C    17.8500  -20.7900
            25  N1a N    19.0400  -17.2200
            26  X   Cl   34.6500  -15.8900
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    5   7 2
            12    8   9 2
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  21 1
            23   18  22 2
            24   20  23 1
            25   20  24 1
            26   19  25 1 #Down
///
ENTRY       D03257                      Drug
NAME        Trastuzumab (USAN/INN);
            Trastuzumab (genetical recombination) (JAN);
            Trastuzumab (genetical recombination) [Trastuzumab biosimilar 1] (JAN);
            Trastuzumab (genetical recombination) [Trastuzumab biosimilar 2] (JAN);
            Trastuzumab (genetical recombination) [Trastuzumab biosimilar 3] (JAN);
            Trastuzumab-pkrb;
            Trastuzumab-anns;
            Trastuzumab-dkst;
            Trastuzumab-dttb;
            Trastuzumab-qyyp;
            Trastuzumab-anns;
            Herceptin (TN);
            Herzuma (TN);
            Kanjinti (TN);
            Ogivri (TN);
            Ontruzant (TN)
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFNIK DTYIHWVRQA PGKGLEWVAR IYPTNGYTRY
            ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCSRWG GDGFYAMDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDVN TAVAWYQQKP GKAPKLLIYS ASFLYSGVPS
            RFSGSRSGTD FTLTISSLQP EDFATYYCQQ HYTTPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H264-H324, H370-H428, H229-H'229, H232-H'232, L23-L88, L134-L194, H223-L214)
  TYPE      Peptide
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FD01
            Product: D03257<JP/US>
            Product (mixture): D11560<US> D11934<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor, Anti-HER2 antibody
  DISEASE   Breast cancer (HER2 overexpressing) [DS:H00031]
            Gastric cancer (HER2 overexpressing) [DS:H00018]
COMMENT     Monoclonal antibody
TARGET      ERBB2* (HER2, CD340) [HSA_VAR:2064v1] [HSA:2064] [KO:K05083]
  NETWORK   N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
INTERACTION  
DBLINKS     CAS: 180288-69-1
            PubChem: 17397410
            NIKKAJI: J2.044.149F
///
ENTRY       D03258                      Drug
NAME        Berberine tannate (JP18);
            Erben (TN)
REMARK      Chemical structure group: DG01773
            Product (DG01773): D01250<JP> D03293<JP>
EFFICACY    Antidiarrheal
DBLINKS     PubChem: 17397411
///
ENTRY       D03259                      Drug
NAME        Gemtuzumab ozogamicin (USAN);
            Gemtuzumab ozogamicin (genetical recombination) (JAN);
            Gemtuzumab (INN);
            Mylotarg (TN)
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4239
            ATC code: L01FX02
            Product: D03259<JP/US>
EFFICACY    Antineoplastic, Anti-CD33 antibody
  DISEASE   Acute myeloid leukemia (CD33-positive) [DS:H00003]
COMMENT     Antibody-drug conjugate
TARGET      CD33 (SIGLEC3) [HSA:945] [KO:K06473]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 220578-59-6
            PubChem: 17397412
            NIKKAJI: J2.220.415G
///
ENTRY       D03260                      Drug
NAME        Vardenafil hydrochloride hydrate (JAN);
            Vardenafil monohydrochloride trihydrate;
            Levitra (TN);
            Staxyn (TN)
FORMULA     C23H32N6O4S. 3H2O. HCl
EXACT_MASS  578.2289
MOL_WEIGHT  579.1098
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2590
            ATC code: G04BE09
            Chemical structure group: DG00487
            Product (DG00487): D03260<JP/US>
EFFICACY    Vasodilator, Impotence therapy, Phosphodiesterase V inhibitor
COMMENT     Treatment of erectile dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17397413
            LigandBox: D03260
ATOM        38
            1   C8y C    20.3016  -19.5044
            2   C8y C    21.4944  -18.8028
            3   C8y C    20.3016  -20.9076
            4   C8x C    19.0388  -18.8028
            5   N4x N    22.6871  -19.5044
            6   N5x N    21.4944  -17.3996
            7   C8x C    19.0388  -21.6092
            8   O2a O    21.4944  -21.6092
            9   C8y C    17.8460  -19.5044
            10  N4y N    23.9500  -18.8028
            11  C8y C    22.6871  -16.6980
            12  C8x C    17.8460  -20.9076
            13  C1b C    22.6871  -20.9076
            14  S4a S    16.6533  -18.8028
            15  C8y C    23.9500  -17.3996
            16  C8y C    25.2830  -19.2238
            17  O5x O    22.6871  -15.2948
            18  C1a C    23.8798  -21.6092
            19  N1y N    15.4606  -19.5044
            20  O3c O    17.6356  -17.8206
            21  O3c O    15.6711  -17.8206
            22  C8y C    25.2830  -16.9786
            23  N5x N    26.1249  -18.1012
            24  C1b C    25.7040  -20.5568
            25  C1x C    15.4606  -20.9076
            26  C1x C    14.1977  -18.8028
            27  C1a C    25.7040  -15.6456
            28  C1b C    27.0370  -20.8374
            29  C1x C    14.1977  -21.6092
            30  C1x C    13.0050  -19.5044
            31  C1a C    27.4580  -22.1705
            32  N1y N    13.0050  -20.9076
            33  C1b C    11.8123  -21.6092
            34  C1a C    10.6195  -20.9076
            35  X   Cl   31.4575  -17.6833
            36  O0  O    31.6109  -19.7833
            37  O0  O    31.6109  -19.7833
            38  O0  O    31.6109  -19.7833
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   33  34 1
BRACKET     1    29.3300  -20.6500   29.3300  -19.0400
            1    32.2700  -19.0400   32.2700  -20.6500
            1  3
  ORIGINAL  1   36
  REPEAT    1   37  38
///
ENTRY       D03261                      Drug
NAME        Tyloxapol (JAN/USP/INN);
            Alevaire (TN)
REMARK      Therapeutic category: 2290
            ATC code: R05CA01
            Product: D03261<JP>
EFFICACY    Expectorant, Surfactant
DBLINKS     CAS: 25301-02-4
            PubChem: 17397414
            ChEBI: 141517
            NIKKAJI: J429.178F
///
ENTRY       D03262                      Drug
NAME        Kanamycin sulfate (JP18);
            Kanamycin sulfate (TN)
FORMULA     C18H36N4O11. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
             DG01966  Antitubercular
REMARK      Therapeutic category: 6169
            ATC code: A07AA08 J01GB04 S01AA24
            Chemical structure group: DG00085
            Product (DG00085): D00866<JP> D03262<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     PubChem: 17397415
            LigandBox: D03262
ATOM        38
            1   O2a O    33.1997  -15.0547
            2   C1y C    34.3389  -14.3495
            3   O2x O    35.6195  -15.0399
            4   C1y C    36.8285  -14.3345
            5   C1y C    36.8189  -12.9339
            6   C1y C    35.6000  -12.2384
            7   C1y C    34.3910  -12.9506
            8   C1b C    38.0473  -15.0231
            9   N1a N    38.0570  -16.4237
            10  O1a O    33.1701  -12.2587
            11  C1y C    33.2189  -16.4552
            12  C1y C    34.4422  -17.1430
            13  C1x C    34.4592  -18.5461
            14  C1y C    33.2566  -19.2553
            15  C1y C    31.9634  -18.5746
            16  C1y C    32.0129  -17.1777
            17  N1a N    35.6472  -16.4238
            18  N1a N    33.2740  -20.6561
            19  O1a O    30.7960  -16.4914
            20  O2a O    30.8363  -19.2884
            21  C1y C    29.6275  -19.9994
            22  C1y C    29.6364  -21.3994
            23  C1y C    28.4276  -22.1034
            24  C1y C    27.2098  -21.4147
            25  C1y C    27.2010  -20.0148
            26  O2x O    28.4099  -19.3036
            27  O1a O    30.8548  -22.0884
            28  O1a O    26.0003  -22.1191
            29  C1b C    25.9827  -19.3187
            30  N1a N    28.4364  -23.5041
            31  O1a O    24.7730  -20.0302
            32  O1a O    35.5904  -10.8376
            33  O1a O    38.0281  -12.2217
            34  O1d O    37.0499  -21.0939
            35  S4a S    38.4436  -21.0939
            36  O1d O    38.4365  -22.4876
            37  O1d O    39.8373  -21.0939
            38  O1d O    38.4365  -19.7002
BOND        39
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36   34  35 1
            37   35  36 2
            38   35  37 1
            39   35  38 2
BRACKET     1    35.7700  -23.0300   35.7700  -18.9000
            1    41.1600  -18.9000   41.1600  -23.0300
            1  x
  ORIGINAL  1   34  35  36  37  38
  REPEAT    1 
///
ENTRY       D03263                      Drug
NAME        Sodium polystyrene sulfonate (JP18/USP);
            Kayexalate (TN);
            Kionex (TN)
FORMULA     (C8H7O3S. Na)n
REMARK      Therapeutic category: 2190
            ATC code: V03AE01
            Chemical structure group: DG01160
            Product (DG01160): D03263<JP/US> D03270<JP>
EFFICACY    Antihyperkalemic
COMMENT     Ion-exchange resin (potassium)
INTERACTION  
DBLINKS     CAS: 25704-18-1
            PubChem: 17397416
            NIKKAJI: J2.215.162B
ATOM        15
            1   C8x C     9.1700  -18.0600
            2   C8x C     9.1700  -19.4600
            3   C8y C    10.3824  -20.1600
            4   C8x C    11.5949  -19.4600
            5   C8x C    11.5949  -18.0600
            6   C8y C    10.3824  -17.3600
            7   C1b C    10.3824  -15.9602
            8   C1a C     9.1532  -15.2503
            9   Z   *    15.4280  -14.7098
            10  Z   *     5.9192  -16.7854
            11  S4a S    10.3824  -21.5598
            12  O1d O    10.3824  -22.9598 #-
            13  O1d O     8.9600  -21.5598
            14  O1d O    11.7600  -21.5598
            15  Z   Na   12.3200  -23.0300 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    3  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
BRACKET     1     7.8400  -24.0100    7.8400  -13.9300
            1    13.9300  -13.9300   13.9300  -24.0100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  11  12  13  14  15
  REPEAT    1 
///
ENTRY       D03264                      Drug
NAME        Mazaticol hydrochloride hydrate (JAN);
            Mazaticol hydrochloride;
            Pentona (TN)
FORMULA     C21H27NO3S2. HCl. H2O
EXACT_MASS  459.1305
MOL_WEIGHT  460.0502
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Therapeutic category: 1169
            ATC code: N04AA10
            Chemical structure group: DG00857
            Product (DG00857): D03264<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 17397417
            LigandBox: D03264
ATOM        29
            1   C1y C    32.4800  -20.0200
            2   N1y N    31.9200  -17.2200
            3   C1z C    33.3900  -20.6500
            4   C1x C    31.2200  -20.0200
            5   C1y C    31.9200  -18.6900
            6   C1x C    34.5100  -18.6900
            7   C1y C    30.3100  -20.5800
            8   C1x C    33.1800  -19.3900
            9   C1x C    30.6600  -19.3900
            10  O7a O    29.1900  -19.9500
            11  C7a C    28.0700  -20.5800
            12  O6a O    28.0700  -21.8400
            13  C1a C    32.6900  -21.9100
            14  C1a C    34.6500  -21.3500
            15  C1d C    26.9500  -19.9500
            16  C8y C    26.9500  -18.6200
            17  C8y C    25.8300  -20.5800
            18  O1a O    25.8300  -19.1100
            19  C8x C    28.0000  -17.9200
            20  C8x C    27.5800  -16.6600
            21  C8x C    26.3200  -16.6600
            22  S2x S    25.9000  -17.8500
            23  S2x S    24.6400  -20.0200
            24  C8x C    23.7300  -21.0000
            25  C8x C    24.4300  -22.1200
            26  C8x C    25.6900  -21.8400
            27  C1a C    31.9200  -15.7500
            28  X   Cl   38.8500  -18.7600
            29  O0  O    43.3300  -18.7600
BOND        30
            1     3  13 1
            2     3  14 1
            3     1   2 1
            4    11  15 1
            5     1   3 1
            6    15  16 1
            7     1   4 1
            8    15  17 1
            9     2   5 1
            10   15  18 1
            11    3   6 1
            12    4   7 1
            13    5   8 1
            14    5   9 1
            15   16  19 2
            16   19  20 1
            17   20  21 2
            18   21  22 1
            19   22  16 1
            20    7  10 1
            21   10  11 1
            22   11  12 2
            23    6   8 1
            24   17  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  17 2
            29    7   9 1
            30    2  27 1
///
ENTRY       D03265                      Drug
NAME        Magnesium citrate (JAN/USP);
            Tectlol (TN)
FORMULA     (C6H5O7)2. 3Mg
EXACT_MASS  449.9622
MOL_WEIGHT  451.1144
CLASS       Gastrointestinal agent
             DG01979  Magnesium containing preparation
REMARK      Therapeutic category: 7213
            ATC code: A06AD19 A12CC04 B05CB03
            Product: D03265<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     CAS: 3344-18-1
            PubChem: 17397418
            LigandBox: D03265
            NIKKAJI: J311.541K
ATOM        29
            1   C1d C    24.5543  -18.1225
            2   C1b C    23.3410  -18.8224
            3   C1b C    25.7675  -18.8167
            4   C6a C    25.2483  -16.9093
            5   O1a O    23.8487  -16.9035
            6   C6a C    22.1338  -18.1284
            7   C6a C    25.7675  -20.2107
            8   O6a O    26.6483  -16.9093
            9   O6a O    24.5367  -15.6902 #-
            10  O6a O    22.1278  -16.7284
            11  O6a O    20.9263  -18.8284 #-
            12  O6a O    24.5484  -20.9049
            13  O6a O    26.9749  -20.9166 #-
            14  Z   Mg   30.9401  -18.4800 #2+
            15  C1d C    24.5543  -18.1225
            16  C1b C    23.3410  -18.8224
            17  C6a C    22.1338  -18.1284
            18  O6a O    22.1278  -16.7284
            19  O6a O    20.9263  -18.8284 #-
            20  C1b C    25.7675  -18.8167
            21  C6a C    25.7675  -20.2107
            22  O6a O    24.5484  -20.9049
            23  O6a O    26.9749  -20.9166 #-
            24  C6a C    25.2483  -16.9093
            25  O6a O    26.6483  -16.9093
            26  O6a O    24.5367  -15.6902 #-
            27  O1a O    23.8487  -16.9035
            28  Z   Mg   30.9401  -18.4800 #2+
            29  Z   Mg   30.9401  -18.4800 #2+
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   15  16 1
            14   15  20 1
            15   15  24 1
            16   15  27 1
            17   16  17 1
            18   20  21 1
            19   24  25 2
            20   24  26 1
            21   17  18 2
            22   17  19 1
            23   21  22 2
            24   21  23 1
BRACKET     1    20.3700  -21.9100   20.3700  -14.7700
            1    28.0000  -14.7700   28.0000  -21.9100
            1  2
  ORIGINAL  1    1   2   6  10  11   3   7  12  13   4   8   9   5
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
            2    29.8200  -19.6000   29.8200  -17.3600
            2    33.0400  -17.3600   33.0400  -19.6000
            2  3
  ORIGINAL  2   14
  REPEAT    2   28  29
///
ENTRY       D03266                      Drug
NAME        Icodextrin (JAN/USAN/INN);
            Extraneal (TN)
EFFICACY    Dialysis solution
COMMENT     The osmotic agent in a peritoneal dialysis solution
DBLINKS     CAS: 337376-15-5
            PubChem: 17397419
///
ENTRY       D03267                      Drug
NAME        Gonadorelin diacetate (JP18)
FORMULA     C55H75N17O13. (C2H4O2)2
EXACT_MASS  1301.6153
MOL_WEIGHT  1302.394
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Therapeutic category: 2499 7223
            ATC code: H01CA01 V04CM01
            Chemical structure group: DG00499
            Product (DG00499): D03267<JP>
EFFICACY    Diagnostic (pituitary function determination), Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     PubChem: 17397420
            LigandBox: D03267
ATOM        93
            1   O6a O     3.5909  -21.7939
            2   C6a C     4.7976  -21.0971
            3   C1a C     6.0043  -21.7939
            4   O6a O     4.7976  -19.7038
            5   C8y C    13.5062  -12.1075
            6   C8y C    13.0862  -13.4372
            7   C8y C    14.9059  -12.1075
            8   C8x C    12.8063  -10.8478
            9   C1b C    11.8965  -14.0671
            10  C8x C    14.2060  -14.2071
            11  N4x N    15.3258  -13.4372
            12  C8x C    15.6057  -10.9177
            13  C8x C    13.5062   -9.6580
            14  C1c C    11.8965  -15.4668
            15  C8x C    14.9059   -9.6580
            16  N1b N    10.7067  -16.1667
            17  C5a C    13.0862  -16.1667
            18  C5a C     9.5170  -15.4668
            19  N1b N    14.2760  -15.4668
            20  O5a O    13.0862  -17.5664
            21  C1c C     8.3272  -16.1667
            22  O5a O     9.5170  -14.0671
            23  C1c C    15.4658  -16.1667
            24  C1b C     8.3272  -17.5664
            25  N1b N     7.0675  -15.4668
            26  C5a C    16.6555  -15.4668
            27  C1b C    15.4658  -17.5664
            28  C8y C     9.5170  -18.2663
            29  C5a C     5.8777  -16.1667
            30  N1b N    17.8453  -16.1667
            31  O5a O    16.6555  -14.0671
            32  O1a O    16.6555  -18.1963
            33  C8x C    10.7767  -17.7764
            34  N5x N     9.5170  -19.6660
            35  C1y C     4.6879  -15.4668
            36  O5a O     5.8777  -17.5664
            37  C1c C    19.0351  -15.4668
            38  N4x N    11.6865  -18.8962
            39  C8x C    10.8467  -20.0159
            40  N1x N     4.6879  -14.1371
            41  C1x C     3.4282  -15.8868
            42  C1b C    19.0351  -14.0671
            43  C5a C    20.2248  -16.1667
            44  C5x C     3.4282  -13.7172
            45  C1x C     2.5883  -14.8370
            46  C8y C    20.2248  -13.3673
            47  N1b N    21.4146  -15.4668
            48  O5a O    20.2248  -17.4964
            49  O5x O     2.9383  -12.3875
            50  C8x C    21.4146  -14.0671
            51  C8x C    20.2248  -11.9675
            52  C1b C    22.6743  -16.1667
            53  C8x C    22.6743  -13.3673
            54  C8x C    21.4146  -11.2677
            55  C5a C    23.8642  -15.4668
            56  C8y C    22.6743  -11.9675
            57  N1b N    25.0540  -16.0967
            58  O5a O    23.8642  -14.0671
            59  O1a O    23.8642  -11.2677
            60  C1c C    26.2437  -15.4668
            61  C5a C    27.4335  -16.0967
            62  C1b C    26.2437  -14.0671
            63  N1b N    28.6232  -15.3969
            64  O5a O    27.4335  -17.4964
            65  C1c C    27.4335  -13.3673
            66  C1c C    29.8130  -16.0967
            67  C1a C    27.4335  -11.9675
            68  C1a C    28.6232  -14.0671
            69  C5a C    31.0028  -15.3969
            70  C1b C    29.8130  -17.4964
            71  N1y N    32.1225  -16.0967
            72  O5a O    31.0028  -14.0671
            73  C1b C    28.6232  -18.1963
            74  C1y C    33.5223  -16.0967
            75  C1x C    31.7726  -17.4264
            76  C1b C    28.6232  -19.5960
            77  C1x C    34.0122  -17.3565
            78  C5a C    34.7120  -15.3969
            79  C1x C    32.8924  -18.1963
            80  N1b N    27.4335  -20.2259
            81  N1b N    35.9018  -16.0967
            82  O5a O    34.7120  -13.9971
            83  C2c C    26.2437  -19.5960
            84  N1a N    26.2437  -18.1963
            85  N2a N    24.9840  -20.2259
            86  C1b C    37.1218  -15.3989
            87  C5a C    38.3155  -16.0947
            88  N1a N    39.5092  -15.4119
            89  O5a O    38.3099  -17.4999
            90  O6a O     3.5909  -21.7939
            91  C6a C     4.7976  -21.0971
            92  C1a C     6.0043  -21.7939
            93  O6a O     4.7976  -19.7038
BOND        96
            1     5   6 1
            2     5   7 2
            3     5   8 1
            4     6   9 1
            5     6  10 2
            6     7  11 1
            7     7  12 1
            8     8  13 2
            9    14   9 1 #Up
            10   12  15 2
            11   14  16 1
            12   14  17 1
            13   16  18 1
            14   17  19 1
            15   17  20 2
            16   18  21 1
            17   18  22 2
            18   19  23 1
            19   21  24 1 #Down
            20   21  25 1
            21   23  26 1
            22   23  27 1 #Down
            23   24  28 1
            24   25  29 1
            25   26  30 1
            26   26  31 2
            27   27  32 1
            28   28  33 2
            29   28  34 1
            30   35  29 1 #Down
            31   29  36 2
            32   30  37 1
            33   33  38 1
            34   34  39 2
            35   35  40 1
            36   35  41 1
            37   37  42 1 #Up
            38   37  43 1
            39   40  44 1
            40   41  45 1
            41   42  46 1
            42   43  47 1
            43   43  48 2
            44   44  49 2
            45   46  50 2
            46   46  51 1
            47   47  52 1
            48   50  53 1
            49   51  54 2
            50   52  55 1
            51   53  56 2
            52   55  57 1
            53   55  58 2
            54   56  59 1
            55   57  60 1
            56   60  61 1
            57   60  62 1 #Up
            58   61  63 1
            59   61  64 2
            60   62  65 1
            61   63  66 1
            62   65  67 1
            63   65  68 1
            64   66  69 1
            65   66  70 1 #Down
            66   69  71 1
            67   69  72 2
            68   70  73 1
            69   71  74 1
            70   71  75 1
            71   73  76 1
            72   74  77 1
            73   74  78 1 #Down
            74   75  79 1
            75   76  80 1
            76   78  81 1
            77   78  82 2
            78   80  83 1
            79   83  84 1
            80   83  85 2
            81   10  11 1
            82   13  15 1
            83   38  39 1
            84   44  45 1
            85   54  56 1
            86   77  79 1
            87   81  86 1
            88   86  87 1
            89   87  88 1
            90   87  89 2
            91    1   2 1
            92    2   3 1
            93    2   4 2
            94   90  91 1
            95   91  92 1
            96   91  93 2
BRACKET     1     2.1000  -22.7500    2.1000  -18.8300
            1     7.7700  -18.8300    7.7700  -22.7500
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1   90  91  92  93
///
ENTRY       D03268                      Drug
NAME        Platonin (JAN);
            Platonin (TN)
FORMULA     C38H61N3S3. 2I
EXACT_MASS  909.2117
MOL_WEIGHT  909.915
EFFICACY    Anti-ulcerative (skin)
DBLINKS     CAS: 3571-88-8
            PubChem: 47205826
            LigandBox: D03268
            NIKKAJI: J257.018A
ATOM        46
            1   C8y C    27.1681  -16.5272
            2   C2b C    28.5687  -16.5272
            3   C2b C    29.2690  -17.7177
            4   C2c C    30.6696  -17.7177
            5   C8y C    31.3699  -18.9082
            6   C2b C    31.3699  -16.5272
            7   C2b C    32.7705  -16.5272
            8   C8y C    33.4708  -15.3367
            9   S2x S    26.3277  -15.4067
            10  C8x C    24.9971  -15.8269
            11  C8y C    24.9971  -17.2275
            12  N4y N    26.3277  -17.6476
            13  C1a C    23.8767  -18.0678
            14  N5y N    32.7705  -18.9082 #+
            15  S2x S    30.9497  -20.2388
            16  C8x C    32.0702  -21.0791
            17  C8y C    33.1906  -20.2388
            18  C1a C    34.5242  -20.6669
            19  C1b C    26.3277  -19.0476
            20  C1b C    25.1128  -19.7491
            21  C1b C    23.9095  -19.0542
            22  C1b C    22.7261  -19.7374
            23  C1b C    21.5328  -19.0483
            24  C1b C    20.3443  -19.7344
            25  C1a C    19.1537  -19.0467
            26  C1b C    33.5984  -17.7788
            27  C1b C    34.9918  -17.7911
            28  C1b C    35.7095  -16.5731
            29  C1b C    37.1000  -16.5855
            30  C1b C    37.8088  -15.3827
            31  C1b C    39.2000  -15.3952
            32  C1a C    39.9088  -14.1927
            33  N5y N    32.7752  -14.1089 #+
            34  C1b C    31.3607  -14.1670
            35  S2x S    34.8535  -15.0546
            36  C8x C    35.0125  -13.6524
            37  C8y C    33.7280  -13.0679
            38  C1a C    33.7280  -11.6679
            39  C1b C    30.5989  -12.9650
            40  C1b C    29.1919  -12.9531
            41  C1b C    28.5003  -11.7317
            42  C1b C    27.0906  -11.7896
            43  C1b C    26.3277  -10.5858
            44  C1a C    24.9220  -10.5739
            45  X   I    31.7958  -12.0476 #-
            46  X   I    34.8600  -18.6900 #-
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     1   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    1  12 1
            13   11  13 1
            14   14   5 2
            15    5  15 1
            16   15  16 1
            17   16  17 2
            18   14  17 1
            19   17  18 1
            20   12  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   14  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34    8  33 2
            35   33  34 1
            36    8  35 1
            37   35  36 1
            38   36  37 2
            39   33  37 1
            40   37  38 1
            41   34  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
///
ENTRY       D03269                      Drug
NAME        Dinoprostone betadex (JAN);
            Prostarmon E (TN)
FORMULA     (C42H70O35)x. C20H32O5
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01959  Prostaglandin E2 derivative
REMARK      ATC code: G02AD02
            Chemical structure group: DG00448
            Product (DG00448): D00079<JP/US>
EFFICACY    Oxytocic, Prostaglandin E2 receptor agonist
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     PubChem: 17397421
            LigandBox: D03269
ATOM        102
            1   C1y C    47.9500  -19.1800
            2   C1y C    46.6200  -19.1100
            3   C1y C    48.5800  -20.3700
            4   O2x O    45.9200  -20.3000
            5   C1b C    45.9200  -17.9900
            6   C1y C    47.8800  -21.4900
            7   O1a O    49.9800  -20.3700
            8   C1y C    46.6200  -21.4900
            9   O1a O    44.4500  -17.9900
            10  O1a O    48.5800  -22.6800
            11  O2a O    45.9900  -22.8200
            12  C1y C    42.4200  -22.8200
            13  O2a O    48.5800  -17.8500
            14  C1y C    46.5500  -14.4900
            15  O1a O    49.9100  -15.5400
            16  C1y C    48.5100  -15.5400
            17  C1y C    47.8800  -16.7300
            18  C1y C    47.8800  -14.4900
            19  O2x O    46.5500  -16.7300
            20  O1a O    48.5800  -13.2300
            21  C1y C    45.9200  -15.6100
            22  C1b C    44.5900  -15.6100
            23  O1a O    43.9600  -16.8000
            24  O2a O    45.8500  -13.3000
            25  C1y C    42.2800  -11.2700
            26  C1y C    42.2800  -12.6000
            27  C1y C    43.4700  -10.6400
            28  O2x O    43.4000  -13.3000
            29  C1b C    41.0900  -13.3000
            30  C1y C    44.5900  -11.3400
            31  O1a O    43.5400   -9.2400
            32  C1y C    44.5900  -12.6000
            33  O1a O    41.0900  -14.7700
            34  O1a O    45.7800  -10.6400
            35  O2a O    41.1600  -10.5700
            36  O2a O    36.3300  -13.4400
            37  C1y C    37.5900  -12.5300
            38  C1y C    38.6400  -13.2300
            39  C1y C    37.5900  -11.2000
            40  O2x O    39.9000  -12.6700
            41  C1b C    38.7100  -14.6300
            42  C1y C    38.7800  -10.5700
            43  O1a O    36.4700  -10.4300
            44  C1y C    39.9000  -11.2700
            45  O1a O    39.6200  -15.5400
            46  O1a O    38.7800   -9.2400
            47  O2a O    33.8100  -18.2700
            48  C1y C    34.5100  -17.0100
            49  C1y C    35.7700  -17.0100
            50  C1y C    33.8100  -15.8900
            51  O2x O    36.4700  -15.8200
            52  C1b C    36.4700  -18.1300
            53  C1y C    34.4400  -14.7000
            54  O1a O    32.4100  -15.8200
            55  C1y C    35.7000  -14.7000
            56  O1a O    33.6700  -13.5800
            57  C1y C    41.7200  -24.0100
            58  C1y C    41.7200  -21.8400
            59  O2x O    40.5300  -24.0100
            60  C1b C    42.4900  -24.9200
            61  C1y C    40.4600  -21.8400
            62  O1a O    42.2800  -20.5800
            63  C1y C    39.8300  -22.8900
            64  O1a O    41.7900  -26.1800
            65  O1a O    39.7600  -20.6500
            66  O2a O    36.4700  -22.8900
            67  C1y C    35.8400  -21.6300
            68  O1a O    32.4800  -20.5800
            69  C1y C    33.8800  -20.5800
            70  C1y C    34.5100  -19.4600
            71  C1y C    34.5100  -21.6300
            72  O2x O    35.8400  -19.4600
            73  O1a O    33.8100  -22.8900
            74  C1y C    36.4700  -20.5800
            75  C1b C    37.8000  -20.5800
            76  O1a O    38.4300  -19.3900
            77  O1a O    37.9400  -18.1300
            78  C1y C    15.7500  -17.2900
            79  C1y C    15.7500  -18.6900
            80  C5x C    14.4200  -16.8700
            81  C1b C    17.1500  -16.0300
            82  C1y C    14.4900  -19.1100
            83  C2b C    16.9400  -19.3900
            84  C1x C    13.6500  -17.9900
            85  O5x O    14.0000  -15.5400
            86  C2b C    18.3400  -16.7300
            87  O1a O    14.0000  -20.4400
            88  C2b C    18.1300  -18.6900
            89  C2b C    19.7400  -16.7300
            90  C1c C    19.3200  -19.3900
            91  C1b C    20.9300  -16.0300
            92  C1b C    20.5100  -18.6900
            93  O1a O    19.3200  -20.7200
            94  C1b C    22.0500  -16.7300
            95  C1b C    21.7000  -19.3900
            96  C1b C    23.2400  -16.0300
            97  C1b C    22.8900  -18.6900
            98  C6a C    24.4300  -16.7300
            99  C1b C    24.0800  -19.3900
            100 O6a O    25.6900  -16.0300
            101 O6a O    24.4300  -18.1300
            102 C1a C    25.2700  -18.6900
BOND        109
            1    12  11 1 #Down
            2    21  22 1 #Down
            3    22  23 1
            4    17  13 1 #Up
            5    37  36 1 #Up
            6    37  38 1
            7    37  39 1
            8    38  40 1
            9    38  41 1 #Down
            10   39  42 1
            11   39  43 1 #Down
            12   40  44 1
            13   41  45 1
            14   42  46 1 #Up
            15   44  35 1 #Up
            16   42  44 1
            17    1   2 1
            18   14  24 1 #Up
            19    1   3 1
            20    2   4 1
            21    2   5 1 #Down
            22    3   6 1
            23    3   7 1 #Down
            24    4   8 1
            25    5   9 1
            26    6  10 1 #Up
            27   48  47 1 #Up
            28   48  49 1
            29   48  50 1
            30   49  51 1
            31   49  52 1 #Down
            32   50  53 1
            33   50  54 1 #Down
            34   51  55 1
            35   53  56 1 #Up
            36   53  55 1
            37    6   8 1
            38   16  15 1 #Up
            39   25  26 1
            40   25  27 1
            41   26  28 1
            42   26  29 1 #Down
            43   27  30 1
            44   27  31 1 #Down
            45   28  32 1
            46   29  33 1
            47   12  57 1
            48   12  58 1
            49   57  59 1
            50   57  60 1 #Up
            51   58  61 1
            52   58  62 1 #Up
            53   59  63 1
            54   60  64 1
            55   61  65 1 #Down
            56   63  66 1 #Down
            57   61  63 1
            58   30  34 1 #Up
            59   67  66 1 #Up
            60   32  24 1 #Up
            61   30  32 1
            62   16  17 1
            63   25  35 1 #Up
            64   16  18 1
            65   17  19 1
            66   18  14 1
            67   69  68 1 #Up
            68   69  70 1
            69   69  71 1
            70   70  72 1
            71   71  67 1
            72   71  73 1 #Down
            73   72  74 1
            74   67  74 1
            75   18  20 1 #Down
            76   74  75 1 #Down
            77   19  21 1
            78   75  76 1
            79   70  47 1 #Up
            80   55  36 1 #Up
            81    1  13 1 #Up
            82    8  11 1 #Up
            83   14  21 1
            84   52  77 1
            85   78  79 1
            86   78  80 1
            87   78  81 1 #Down
            88   79  82 1
            89   79  83 1 #Up
            90   80  84 1
            91   80  85 2
            92   81  86 1
            93   82  87 1 #Down
            94   83  88 2
            95   86  89 2
            96   88  90 1
            97   89  91 1
            98   90  92 1
            99   90  93 1 #Down
            100  91  94 1
            101  92  95 1
            102  94  96 1
            103  95  97 1
            104  96  98 1
            105  97  99 1
            106  98 100 1
            107  98 101 2
            108  99 102 1
            109  82  84 1
BRACKET     1    30.2400  -27.7900   30.2400   -7.4900
            1    52.7800   -7.4900   52.7800  -27.7900
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  68  69  70  71  72  73  74  75  76  77
  REPEAT    1 
///
ENTRY       D03270                      Drug
NAME        Calcium polystyrene sulfonate (JP18);
            Argamate (TN)
REMARK      Therapeutic category: 2190
            ATC code: V03AE01
            Chemical structure group: DG01160
            Product (DG01160): D03263<JP/US> D03270<JP>
EFFICACY    Antihyperkalemic
COMMENT     Calcium salt of sulfonated styrene polymer
INTERACTION  
DBLINKS     CAS: 37286-92-3
            PubChem: 17397422
            NIKKAJI: J203.620G
///
ENTRY       D03271                      Drug
NAME        Magnesium trisilicate (USP);
            Trimax (TN)
FORMULA     3Si. 2Mg. 8O. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01979  Magnesium containing preparation
REMARK      ATC code: A02AA05
            Chemical structure group: DG01996
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 39365-87-2
            PubChem: 17397423
ATOM        14
            1   Z   Mg   18.1300  -19.1100 #2+
            2   Z   Si   23.1000  -19.1100
            3   O0  O    27.9300  -19.1100 #2-
            4   O0  O    33.0400  -19.0400
            5   Z   Mg   18.1300  -19.1100 #2+
            6   Z   Si   23.1000  -19.1100
            7   Z   Si   23.1000  -19.1100
            8   O0  O    27.9300  -19.1100 #2-
            9   O0  O    27.9300  -19.1100 #2-
            10  O0  O    27.9300  -19.1100 #2-
            11  O0  O    27.9300  -19.1100 #2-
            12  O0  O    27.9300  -19.1100 #2-
            13  O0  O    27.9300  -19.1100 #2-
            14  O0  O    27.9300  -19.1100 #2-
BOND        0
BRACKET     1    17.4300  -20.0900   17.4300  -18.1300
            1    20.0200  -18.1300   20.0200  -20.0900
            1  2
  ORIGINAL  1    1
  REPEAT    1    5
            2    22.3300  -20.0900   22.3300  -18.1300
            2    24.7800  -18.1300   24.7800  -20.0900
            2  3
  ORIGINAL  2    2
  REPEAT    2    6   7
            3    26.9500  -20.0200   26.9500  -18.1300
            3    29.1900  -18.1300   29.1900  -20.0200
            3  8
  ORIGINAL  3    3
  REPEAT    3    8   9  10  11  12  13  14
            4    31.1500  -19.9500   31.1500  -18.1300
            4    33.6700  -18.1300   33.6700  -19.9500
            4  x
  ORIGINAL  4    4
  REPEAT    4 
///
ENTRY       D03272                      Drug
NAME        Adrenochrome monoaminoguanidine mesilate hydrate (JAN);
            Adrenochrome monoguanylhydrazone methanesulfonate monohydrate;
            S adcar (TN)
FORMULA     C10H13N5O2. CH4SO3. H2O
EXACT_MASS  349.1056
MOL_WEIGHT  349.3635
CLASS       Blood modifier agent
             DG02016  Hemostatics
EFFICACY    Hemostatic, Vascular reinforcement
COMMENT     Carbazochrome derivative
DBLINKS     PubChem: 17397424
            LigandBox: D03272
ATOM        23
            1   C5x C    23.0300  -17.9200
            2   C2y C    23.0300  -19.3200
            3   C2x C    24.2200  -20.0200
            4   C2x C    24.2200  -17.2200
            5   C2y C    25.4100  -17.9200
            6   C2y C    25.4100  -19.3200
            7   C1y C    26.7400  -19.7400
            8   C1x C    27.5800  -18.6200
            9   N1y N    26.7400  -17.5000
            10  O5x O    21.7700  -17.2200
            11  N2b N    21.7700  -20.0200
            12  N1b N    20.5800  -19.3200
            13  C2c C    19.3900  -20.0200
            14  N1a N    18.1300  -19.3200
            15  N2a N    19.3900  -21.4200
            16  O1a O    27.1600  -21.0700
            17  C1a C    27.1600  -16.1700
            18  C1a C    31.2200  -18.6900
            19  S4a S    32.6200  -18.6900
            20  O1d O    32.6200  -20.0900
            21  O1d O    34.0200  -18.6900
            22  O1d O    32.6200  -17.2900
            23  O0  O    38.9900  -18.6900
BOND        22
            1     7   8 1
            2     8   9 1
            3     9   5 1
            4     4   1 1
            5     1  10 2
            6     2  11 2
            7     1   2 1
            8    11  12 1
            9     2   3 1
            10   12  13 1
            11    3   6 2
            12   13  14 1
            13    5   4 2
            14   13  15 2
            15    5   6 1
            16    7  16 1
            17    6   7 1
            18    9  17 1
            19   18  19 1
            20   19  20 2
            21   19  21 1
            22   19  22 2
///
ENTRY       D03273                      Drug
NAME        Carnitine chloride (JAN);
            dl-Carnitine hydrochloride;
            Entomin (TN)
FORMULA     C7H16NO3. Cl
EXACT_MASS  197.0819
MOL_WEIGHT  197.6598
REMARK      Therapeutic category: 2336
            Product: D03273<JP>
EFFICACY    Digestive function enhancer
DBLINKS     CAS: 461-05-2
            PubChem: 17397425
            LigandBox: D03273
            NIKKAJI: J383.130B
ATOM        12
            1   C6a C    31.5700  -18.9000
            2   C1b C    32.8300  -18.2000
            3   C1c C    34.0200  -18.9000
            4   C1b C    35.2800  -18.2000
            5   N1d N    36.4700  -18.9000 #+
            6   C1a C    37.6600  -18.2000
            7   O1a O    34.0200  -20.3000
            8   O6a O    30.3800  -18.2000
            9   O6a O    31.5700  -20.3000
            10  C1a C    36.4700  -20.3000
            11  C1a C    37.7300  -19.3900
            12  X   Cl   36.2600  -16.9400 #-
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     1   8 1
            8     1   9 2
            9     5  10 1
            10    5  11 1
///
ENTRY       D03274                      Drug
NAME        Chlorpromazine hibenzate (JAN);
            Contomin (TN)
FORMULA     C17H19ClN2S. C14H10O4
EXACT_MASS  560.1537
MOL_WEIGHT  561.091
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG01491  Muscarinic cholinergic receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N05AA01
            Chemical structure group: DG00867
            Product (DG00867): D00789<JP/US> D04034<JP>
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            DRD2 [HSA:1813] [KO:K04145]
            CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     PubChem: 17397426
            LigandBox: D03274
ATOM        39
            1   C8x C    18.0665  -18.4415
            2   C8x C    18.0665  -19.8441
            3   C8x C    19.2811  -20.5454
            4   C8y C    20.4959  -19.8441
            5   C8y C    20.4959  -18.4415
            6   C8x C    19.2811  -17.7402
            7   S2x S    21.7106  -20.5454
            8   C8y C    22.9253  -19.8441
            9   C8y C    22.9253  -18.4415
            10  N4y N    21.7106  -17.7402
            11  C8x C    24.1401  -20.5454
            12  C8x C    25.3547  -19.8441
            13  C8y C    25.3547  -18.4415
            14  C8x C    24.1401  -17.7402
            15  C1b C    21.7106  -16.3375
            16  C1b C    22.9274  -15.6350
            17  C1b C    24.1261  -16.3273
            18  N1c N    25.3152  -15.6408
            19  C1a C    26.5089  -16.3303
            20  C1a C    25.3154  -14.2338
            21  X   Cl   26.5735  -17.7379
            22  C8x C    29.6100  -18.3400
            23  C8y C    29.6100  -19.7400
            24  C8x C    30.8224  -20.4400
            25  C8x C    32.0349  -19.7400
            26  C8y C    32.0349  -18.3400
            27  C8x C    30.8224  -17.6400
            28  C8x C    34.4597  -19.7400
            29  C8y C    34.4597  -18.3400
            30  C5a C    33.2473  -17.6400
            31  C8x C    35.6722  -20.4400
            32  C8x C    36.8846  -19.7400
            33  C8x C    36.8846  -18.3400
            34  C8y C    35.6722  -17.6400
            35  O1a O    28.3976  -20.4400
            36  O5a O    33.2473  -16.2400
            37  C6a C    35.6722  -16.2403
            38  O6a O    36.9054  -15.5280
            39  O6a O    34.4806  -15.5522
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   29  34 2
            38   23  35 1
            39   30  36 2
            40   34  37 1
            41   37  38 1
            42   37  39 2
///
ENTRY       D03275                      Drug
NAME        Sodium ferrous citrate (JAN);
            Iromia (TN)
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Therapeutic category: 3222
            ATC code: B03AA12
            Product: D03275<JP>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 50717-86-7
            PubChem: 17397427
///
ENTRY       D03276                      Drug
NAME        Profenamine hibenzate (JAN);
            Parkin (TN)
FORMULA     C19H24N2S. C14H10O4
EXACT_MASS  554.2239
MOL_WEIGHT  554.6991
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA05
            Chemical structure group: DG00855
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 17397428
            LigandBox: D03276
ATOM        40
            1   C8y C     4.2000  -19.3900
            2   C8y C     4.2000  -20.7900
            3   S2x S     5.3900  -21.4900
            4   C8y C     6.6500  -20.7900
            5   C8y C     6.6500  -19.3900
            6   N1y N     5.3900  -18.6900
            7   C8x C     7.8400  -21.4900
            8   C8x C     9.0300  -20.7900
            9   C8x C     9.0300  -19.3900
            10  C8x C     7.8400  -18.6900
            11  C8x C     3.0100  -18.6900
            12  C8x C     1.7500  -19.3900
            13  C8x C     1.7500  -20.7900
            14  C8x C     3.0100  -21.4900
            15  C1b C     5.3900  -17.2900
            16  C1c C     6.6500  -16.5900
            17  N1c N     6.6500  -15.1900
            18  C1b C     7.8400  -14.4900
            19  C1a C     8.9600  -15.1900
            20  C1a C     7.8400  -17.2900
            21  C1b C     5.4600  -14.4900
            22  C1a C     4.2700  -15.1900
            23  C8x C    14.2100  -19.3200
            24  C8x C    14.2100  -20.7200
            25  C8x C    15.4700  -21.4200
            26  C8x C    16.6600  -20.7200
            27  C8y C    16.6600  -19.3200
            28  C8y C    15.4700  -18.6200
            29  C5a C    17.8500  -18.6200
            30  C8y C    19.1100  -19.3200
            31  C8x C    19.1100  -20.7200
            32  C8x C    20.3000  -21.4200
            33  C8y C    21.4900  -20.7200
            34  C8x C    21.4900  -19.3200
            35  C8x C    20.3000  -18.6200
            36  C6a C    15.4700  -17.2200
            37  O6a O    16.6600  -16.5200
            38  O6a O    14.2100  -16.5200
            39  O5a O    17.8500  -17.2200
            40  O1a O    22.7053  -21.4151
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    6  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   16  20 1
            23   17  21 1
            24   21  22 1
            25   29  39 2
            26   29  30 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  30 1
            38   28  23 1
            39   28  36 1
            40   36  37 1
            41   27  29 1
            42   36  38 2
            43   33  40 1
///
ENTRY       D03277                      Drug
NAME        Thiamine mononitrate (USP);
            Thiamine nitrate (JP18);
            Vitanon (TN)
FORMULA     C12H17N4OS. NO3
EXACT_MASS  327.1001
MOL_WEIGHT  327.3595
REMARK      ATC code: A11DA01
            Chemical structure group: DG00125
            Product (DG00125): D02094<JP/US>
            Product (mixture): D08830<JP>
EFFICACY    Supplement (vitamin B1)
DBLINKS     CAS: 532-43-4
            PubChem: 17397429
            LigandBox: D03277
            NIKKAJI: J429.180H
ATOM        22
            1   N2b N    25.9319  -16.7829 #+
            2   O3a O    25.9319  -15.3843
            3   O3a O    24.5331  -17.6223 #-
            4   O3a O    27.2607  -17.6223 #-
            5   N5y N    16.2499  -15.7360 #+
            6   C8y C    17.3731  -16.5718
            7   C1b C    15.0362  -15.0417
            8   C8x C    16.6974  -14.4077
            9   C8y C    18.5077  -15.7626
            10  C1a C    17.3599  -17.9666
            11  C8y C    13.8283  -15.7477
            12  S2x S    18.0929  -14.4267
            13  C1b C    19.7352  -16.4173
            14  C8y C    13.8283  -17.1482
            15  C8x C    12.6031  -15.0475
            16  C1b C    20.9223  -15.6872
            17  N5x N    12.6031  -17.8660
            18  N1a N    15.0362  -17.8543
            19  N5x N    11.4008  -15.7477
            20  O1a O    22.1529  -16.3468
            21  C8y C    11.4008  -17.1482
            22  C1a C    10.1930  -17.8484
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 1
            6     5   8 2
            7     6   9 2
            8     6  10 1
            9     7  11 1
            10    8  12 1
            11    9  13 1
            12   11  14 2
            13   11  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   15  19 2
            18   16  20 1
            19   17  21 2
            20   21  22 1
            21    9  12 1
            22   19  21 1
///
ENTRY       D03278                      Drug
NAME        Enviomycin sulfate (JP18);
            Tuberactin (TN)
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Therapeutic category: 6165
            ATC code: J04AB06
            Chemical structure group: DG01219
            Product (DG01219): D03278<JP>
EFFICACY    Antibacterial (tuberculostatic), Protein biosynthesis inhibitor
COMMENT     Polypeptide
INTERACTION  
DBLINKS     CAS: 53760-33-1
            PubChem: 17397430
///
ENTRY       D03281                      Drug
NAME        Pyridoxal calcium phosphate (JAN);
            Aderoxal (TN)
FORMULA     C8H8NO6P. 3H2O. Ca
EXACT_MASS  339.0032
MOL_WEIGHT  339.2498
REMARK      ATC code: A11HA06
            Chemical structure group: DG00132
            Product (DG00132): D00006<JP>
EFFICACY    Supplement (vitamin B6)
COMMENT     Coenzyme form of vitamin B6
DBLINKS     PubChem: 17397433
            LigandBox: D03281
ATOM        20
            1   C8y C    29.0500  -21.0000
            2   C8y C    27.8600  -20.3000
            3   C8x C    29.0500  -22.4000
            4   C1b C    30.2400  -20.3000
            5   C8y C    26.6000  -21.0000
            6   C4a C    27.8600  -18.9000
            7   N5x N    27.8600  -23.1000
            8   O2b O    31.5000  -21.0000
            9   C8y C    26.6000  -22.4000
            10  O1a O    25.4100  -20.3000
            11  O4a O    29.0500  -18.2000
            12  P1b P    32.8300  -21.0000
            13  C1a C    25.4100  -23.1000
            14  O1c O    34.2300  -21.0000 #-
            15  O1c O    32.8300  -22.4000 #-
            16  O1c O    32.8300  -19.6000
            17  Z   Ca   35.5419  -22.8135 #2+
            18  O0  O    42.3500  -20.7900
            19  O0  O    42.3500  -20.7900
            20  O0  O    42.3500  -20.7900
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2
BRACKET     1    40.0400  -21.8400   40.0400  -19.6700
            1    43.6100  -19.6700   43.6100  -21.8400
            1  3
  ORIGINAL  1   18
  REPEAT    1   19  20
///
ENTRY       D03282                      Drug
NAME        Cactinomycin (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     inhibition of DNA unwinding
DBLINKS     CAS: 8052-16-2
            PubChem: 17397434
///
ENTRY       D03283            Mixture   Drug
NAME        Cadexomer iodine (USAN);
            Iodine and cadexomer;
            Iodosorb (TN)
COMPONENT   Cadexomer (basis) [DR:D07602], Iodine [DR:D00108]
REMARK      Therapeutic category: 2699
            ATC code: D03AX01
            Product: D03283<JP>
EFFICACY    Antiseptic, Anti-ulcerative (skin)
DBLINKS     CAS: 94820-09-4
            PubChem: 17397435
///
ENTRY       D03284                      Drug
NAME        Calamine (JAN/USP)
REMARK      Product (mixture): D04803<JP>
EFFICACY    Astringent, Protectant (topical)
DBLINKS     CAS: 8011-96-9
            PubChem: 17397436
///
ENTRY       D03285                      Drug
NAME        Diphenhydramine tannate (JP18);
            Restamin A (TN)
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA32 R06AA02
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     PubChem: 17397437
///
ENTRY       D03286                      Drug
NAME        Prosultiamine (JAN/INN);
            Alinamin (TN)
FORMULA     C15H24N4O2S2
EXACT_MASS  356.1341
MOL_WEIGHT  356.5067
REMARK      Therapeutic category: 3122
            Product: D03286<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 59-58-5
            PubChem: 47205827
            LigandBox: D03286
            NIKKAJI: J1.394C
ATOM        23
            1   C1b C    14.8400  -21.0000
            2   N1c N    16.0524  -21.7000
            3   C8y C    13.6276  -21.7000
            4   C8y C    12.4321  -21.0096
            5   N5x N    11.2196  -21.7095
            6   C8y C    11.2194  -23.1095
            7   N5x N    12.4149  -23.7999
            8   C8x C    13.6274  -23.1000
            9   C1a C     9.9966  -23.8154
            10  N1a N    12.4320  -19.6003
            11  C4a C    17.2479  -21.0096
            12  C2c C    16.0525  -23.0998
            13  O4a O    18.4353  -21.6951
            14  C2c C    17.2481  -23.7902
            15  C1a C    14.8232  -23.8097
            16  S3a S    18.4352  -23.1048
            17  C1b C    17.2482  -25.1997
            18  S3a S    19.6266  -23.7928
            19  C1b C    20.8159  -23.1061
            20  C1b C    22.0062  -23.7934
            21  C1a C    23.1961  -23.1064
            22  C1b C    18.4395  -25.8876
            23  O1a O    19.6244  -25.2035
BOND        23
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     6   9 1
            10    4  10 1
            11    2  11 1
            12    2  12 1
            13   11  13 2
            14   12  14 2
            15   12  15 1
            16   14  16 1
            17   14  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  22 1
            23   22  23 1
///
ENTRY       D03287                      Drug
NAME        Elcatonin (JP18/INN);
            Adevirock (TN)
FORMULA     C148H244N42O47
EXACT_MASS  3361.7994
MOL_WEIGHT  3363.7742
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: H05BA04
            Product: D03287<JP>
EFFICACY    Antiresorptive, Regulator (calcium)
COMMENT     calcitonin [CPD:C06865] analog
TARGET      CALCR [HSA:799] [KO:K04576]
INTERACTION  
DBLINKS     CAS: 60731-46-6
            PubChem: 17397438
            NIKKAJI: J254.128I
///
ENTRY       D03288                      Drug
NAME        Calcium carbimide (INN)
FORMULA     Ca. CN2
EXACT_MASS  79.9687
MOL_WEIGHT  80.1021
REMARK      Same as: C19113
            ATC code: N07BB02
EFFICACY    Antialcohol dependence, Alcohol sensitizer
DBLINKS     CAS: 156-62-7
            PubChem: 17397439
            ChEBI: 64301
            LigandBox: D03288
            NIKKAJI: J98.816B
ATOM        4
            1   C3b C    16.3809  -14.2806
            2   N0  N    15.1697  -14.9829 #2-
            3   N3a N    17.5920  -13.5784
            4   Z   Ca   11.5500  -14.9100 #2+
BOND        2
            1     1   2 1
            2     1   3 3
///
ENTRY       D03289                      Drug
NAME        Calcium chloride Ca 45 (USAN)
FORMULA     CaCl2
EXACT_MASS  114.8939
MOL_WEIGHT  110.984
EFFICACY    Radioactive agent
DBLINKS     CAS: 14336-71-1
            PubChem: 17397440
ATOM        3
            1   Z   Ca   14.0094  -14.3632
            2   X   Cl   11.6066  -14.3467
            3   X   Cl   15.9455  -14.3632
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D03290                      Drug
NAME        Promethazine methylenedisalicylate (JAN);
            Pyrethia (TN)
FORMULA     (C17H20N2S)2. C15H12O6
EXACT_MASS  856.3328
MOL_WEIGHT  857.0904
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1169 4413
            ATC code: D04AA10 R06AD02
            Chemical structure group: DG00385
            Product (DG00385): D00480<JP/US> D03290<JP> D08768<JP>
            Product (mixture): D04046<JP>
EFFICACY    Antiallergic, Antiparkinsonian, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 17397441
            LigandBox: D03290
ATOM        61
            1   N1y N    14.0591  -13.7145
            2   C8y C    15.2989  -14.4130
            3   C8y C    12.8659  -14.4130
            4   C1b C    14.0591  -12.3002
            5   C8y C    15.2989  -15.8216
            6   C8x C    16.4921  -13.7145
            7   C8y C    12.8659  -15.8216
            8   C8x C    11.6669  -13.7145
            9   C1c C    15.2640  -11.6133
            10  S2x S    14.0591  -16.5141
            11  C8x C    16.4921  -16.5141
            12  C8x C    17.6970  -14.4130
            13  C8x C    11.6669  -16.5141
            14  C8x C    10.4271  -14.4130
            15  N1c N    15.2640  -10.2920
            16  C1a C    16.4572  -12.3002
            17  C8x C    17.6970  -15.8216
            18  C8x C    10.4271  -15.8216
            19  C1a C    13.9253   -9.5179
            20  C1a C    16.3990   -9.5528
            21  C8y C    22.5400  -12.9500
            22  C8y C    22.5400  -14.3500
            23  C8x C    23.7524  -15.0500
            24  C8x C    24.9649  -14.3500
            25  C8y C    24.9649  -12.9500
            26  C8x C    23.7524  -12.2500
            27  C8x C    27.3897  -14.3500
            28  C8y C    27.3897  -12.9500
            29  C1b C    26.1773  -12.2500
            30  C8x C    28.6022  -15.0500
            31  C8y C    29.8146  -14.3500
            32  C8y C    29.8146  -12.9500
            33  C8x C    28.6022  -12.2500
            34  C6a C    21.3276  -12.2500
            35  O6a O    20.1321  -12.9404
            36  O6a O    21.3275  -10.8502
            37  O1a O    21.3276  -15.0500
            38  C6a C    31.0311  -12.2477
            39  O6a O    32.2286  -12.9392
            40  O6a O    31.0311  -10.8502
            41  O1a O    31.0311  -15.0523
            42  N1y N    14.0591  -13.7145
            43  C8y C    15.2989  -14.4130
            44  C8y C    15.2989  -15.8216
            45  S2x S    14.0591  -16.5141
            46  C8y C    12.8659  -15.8216
            47  C8y C    12.8659  -14.4130
            48  C8x C    11.6669  -13.7145
            49  C8x C    10.4271  -14.4130
            50  C8x C    10.4271  -15.8216
            51  C8x C    11.6669  -16.5141
            52  C8x C    16.4921  -16.5141
            53  C8x C    17.6970  -15.8216
            54  C8x C    17.6970  -14.4130
            55  C8x C    16.4921  -13.7145
            56  C1b C    14.0591  -12.3002
            57  C1c C    15.2640  -11.6133
            58  N1c N    15.2640  -10.2920
            59  C1a C    13.9253   -9.5179
            60  C1a C    16.3990   -9.5528
            61  C1a C    16.4572  -12.3002
BOND        66
            1    21  22 2
            2    22  23 1
            3    23  24 2
            4    24  25 1
            5    25  26 2
            6    21  26 1
            7    27  28 1
            8    28  29 1
            9    25  29 1
            10   27  30 2
            11   30  31 1
            12   31  32 2
            13   32  33 1
            14   28  33 2
            15   21  34 1
            16   34  35 1
            17   34  36 2
            18   22  37 1
            19   32  38 1
            20   38  39 1
            21   38  40 2
            22   31  41 1
            23    1   2 1
            24    1   3 1
            25    1   4 1
            26    2   5 2
            27    2   6 1
            28    3   7 2
            29    3   8 1
            30    4   9 1
            31    5  10 1
            32    5  11 1
            33    6  12 2
            34    7  13 1
            35    8  14 2
            36    9  15 1
            37    9  16 1
            38   11  17 2
            39   13  18 2
            40   15  19 1
            41   15  20 1
            42    7  10 1
            43   12  17 1
            44   14  18 1
            45   42  43 1
            46   42  47 1
            47   42  56 1
            48   43  44 2
            49   43  55 1
            50   47  46 2
            51   47  48 1
            52   56  57 1
            53   44  45 1
            54   44  52 1
            55   55  54 2
            56   46  51 1
            57   48  49 2
            58   57  58 1
            59   57  61 1
            60   52  53 2
            61   51  50 2
            62   58  59 1
            63   58  60 1
            64   46  45 1
            65   54  53 1
            66   49  50 1
BRACKET     1    10.1500  -17.1500   10.1500   -8.6800
            1    18.3400   -8.6800   18.3400  -17.1500
            1  2
  ORIGINAL  1    1   2   5  10   7   3   8  14  18  13  11  17  12   6   4   9
            1   15  19  20  16
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61
///
ENTRY       D03291                      Drug
NAME        Calcium chloride Ca 47 (USAN)
FORMULA     CaCl2
EXACT_MASS  116.8923
MOL_WEIGHT  110.984
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17397442
ATOM        3
            1   Z   Ca   16.5305  -14.3088
            2   X   Cl   14.0699  -14.2982
            3   X   Cl   18.1999  -14.3088
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D03292                      Drug
NAME        Cetotiamine hydrochloride hydrate (JP18);
            Dicethiamine hydrochloride hydrate;
            Dicetamin (TN)
FORMULA     C18H26N4O6S. HCl. H2O
EXACT_MASS  480.1445
MOL_WEIGHT  480.9635
REMARK      Therapeutic category: 3122
            Product: D03292<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     PubChem: 17397443
            LigandBox: D03292
ATOM        31
            1   X   Cl   15.8276  -25.6308
            2   O0  O    19.4700  -25.6308
            3   N5x N    15.8900  -18.4800
            4   C8y C    15.8900  -19.8800
            5   N5x N    17.0800  -20.5800
            6   C8x C    18.3400  -19.8800
            7   C8y C    18.3400  -18.4800
            8   C8y C    17.0800  -17.7800
            9   C1a C    14.7000  -20.5800
            10  C1b C    19.5300  -17.7800
            11  N1c N    20.7200  -18.4800
            12  C4a C    21.9100  -17.7800
            13  C2c C    20.7200  -19.8800
            14  C2c C    21.9100  -20.5800
            15  N1a N    17.0800  -16.3800
            16  C1a C    19.5300  -20.5800
            17  S2a S    23.1000  -19.8800
            18  C1b C    21.9100  -21.9800
            19  C7a C    24.2900  -20.5800
            20  O7a O    25.4800  -19.8800
            21  C1b C    26.6700  -20.5800
            22  C1a C    27.8600  -19.8800
            23  O6a O    24.2900  -21.9800
            24  C1b C    23.1000  -22.6800
            25  O7a O    23.1000  -24.0800
            26  C7a C    24.2900  -24.7800
            27  O7a O    25.4800  -24.0800
            28  O6a O    24.2900  -26.1800
            29  C1b C    26.6700  -24.7800
            30  C1a C    27.8600  -24.0800
            31  O4a O    23.1000  -18.4800
BOND        29
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   7 2
            5     7   8 1
            6     3   8 2
            7     4   9 1
            8     7  10 1
            9    10  11 1
            10   11  12 1
            11   11  13 1
            12   13  14 2
            13    8  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   17  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   19  23 2
            22   18  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   26  28 2
            27   27  29 1
            28   29  30 1
            29   12  31 2
///
ENTRY       D03293                      Drug
NAME        Berberine sulfate hydrate (JAN);
            Erben (TN)
FORMULA     (C20H18NO4)2. SO4. xH2O
REMARK      Therapeutic category: 2314
            Chemical structure group: DG01773
            Product (DG01773): D01250<JP> D03293<JP>
EFFICACY    Antidiarrheal
DBLINKS     PubChem: 17397444
            LigandBox: D03293
ATOM        56
            1   O1d O    32.1369  -15.1423 #-
            2   S4a S    33.5318  -15.1423
            3   O1d O    33.5248  -16.5372
            4   O1d O    34.9266  -15.1423 #-
            5   O1d O    33.5248  -13.7475
            6   O0  O    34.4290  -18.8507
            7   C8y C    18.8348  -14.4946
            8   C8y C    18.8348  -15.8955
            9   C8x C    20.0479  -16.5959
            10  C8y C    21.2611  -15.8955
            11  C8y C    21.2611  -14.4946
            12  C8x C    20.0479  -13.7942
            13  C8y C    22.4743  -16.5959
            14  N5y N    23.6874  -15.8955 #+
            15  C1x C    23.6874  -14.4946
            16  C1x C    22.4743  -13.7942
            17  C8x C    22.4743  -17.9968
            18  C8y C    23.6874  -18.6972
            19  C8y C    24.9007  -17.9968
            20  C8x C    24.9007  -16.5959
            21  C8x C    23.6874  -20.0981
            22  C8x C    24.9007  -20.7985
            23  C8y C    26.1138  -20.0981
            24  C8y C    26.1138  -18.6972
            25  O2x O    17.5024  -14.0618
            26  C1x C    16.6790  -15.1951
            27  O2x O    17.5024  -16.3284
            28  O2a O    27.3311  -17.9945
            29  C1a C    28.5293  -18.6864
            30  O2a O    27.3311  -20.8008
            31  C1a C    28.5293  -20.1089
            32  C8y C    18.8348  -14.4946
            33  C8y C    18.8348  -15.8955
            34  C8x C    20.0479  -16.5959
            35  C8y C    21.2611  -15.8955
            36  C8y C    21.2611  -14.4946
            37  C8x C    20.0479  -13.7942
            38  C1x C    22.4743  -13.7942
            39  C1x C    23.6874  -14.4946
            40  N5y N    23.6874  -15.8955 #+
            41  C8y C    22.4743  -16.5959
            42  C8x C    22.4743  -17.9968
            43  C8y C    23.6874  -18.6972
            44  C8y C    24.9007  -17.9968
            45  C8x C    24.9007  -16.5959
            46  C8y C    26.1138  -18.6972
            47  C8y C    26.1138  -20.0981
            48  C8x C    24.9007  -20.7985
            49  C8x C    23.6874  -20.0981
            50  O2a O    27.3311  -20.8008
            51  C1a C    28.5293  -20.1089
            52  O2a O    27.3311  -17.9945
            53  C1a C    28.5293  -18.6864
            54  O2x O    17.5024  -16.3284
            55  C1x C    16.6790  -15.1951
            56  O2x O    17.5024  -14.0618
BOND        62
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10    7  12 1
            11   10  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   11  16 1
            16   13  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   14  20 2
            21   18  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26    7  25 1
            27   25  26 1
            28   26  27 1
            29    8  27 1
            30   24  28 1
            31   28  29 1
            32   23  30 1
            33   30  31 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   32  37 1
            40   35  41 1
            41   41  40 1
            42   40  39 1
            43   39  38 1
            44   36  38 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   40  45 2
            50   43  49 1
            51   49  48 2
            52   48  47 1
            53   47  46 2
            54   44  46 1
            55   32  56 1
            56   56  55 1
            57   55  54 1
            58   33  54 1
            59   46  52 1
            60   52  53 1
            61   47  50 1
            62   50  51 1
BRACKET     1    32.5500  -19.8800   32.5500  -17.8500
            1    34.9300  -17.8500   34.9300  -19.8800
            1  x
  ORIGINAL  1    6
  REPEAT    1 
            2    16.2400  -21.2800   16.2400  -13.0200
            2    30.1700  -13.0200   30.1700  -21.2800
            2  2
  ORIGINAL  2    7   8   9  10  11  12  16  15  14  13  17  18  19  20  24  23
            2   22  21  30  31  28  29  27  26  25
  REPEAT    2   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            2   48  49  50  51  52  53  54  55  56
///
ENTRY       D03294                      Drug
NAME        Calcium glubionate (USP/INN);
            Neo-calglucon (TN)
FORMULA     C12H21O12. C6H11O7. Ca. H2O
EXACT_MASS  610.1269
MOL_WEIGHT  610.5286
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA02
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 12569-38-9
            PubChem: 17397445
            LigandBox: D03294
            NIKKAJI: J262.529F
ATOM        39
            1   O6a O    25.2013  -13.6510 #-
            2   C6a C    26.3914  -12.9509
            3   C1c C    27.6514  -13.6510
            4   C1c C    28.8415  -12.9509
            5   C1c C    30.0316  -13.6510
            6   C1c C    31.2916  -12.9509
            7   C1b C    32.4817  -13.6510
            8   O1a O    33.6718  -12.9509
            9   O6a O    26.3914  -11.5508
            10  O1a O    27.6514  -15.0510
            11  O1a O    28.8415  -11.5508
            12  O1a O    30.0316  -15.0510
            13  O1a O    31.2916  -11.5508
            14  Z   Ca   24.3612  -15.2611 #2+
            15  O0  O    31.9920  -20.8609
            16  C1c C    18.9959  -13.5860
            17  C1c C    20.1913  -12.8955
            18  C1c C    17.7615  -12.8733
            19  C1b C    16.5602  -13.5670
            20  O1a O    15.3757  -12.8832
            21  O1a O    17.7615  -11.4801
            22  C1c C    21.3736  -13.5779
            23  C6a C    22.5672  -12.8884
            24  O6a O    23.7557  -13.5743 #-
            25  O6a O    22.5671  -11.4803
            26  C1y C    17.7808  -15.6809
            27  O2x O    16.5907  -14.9809
            28  C1y C    17.7808  -17.0110
            29  C1y C    15.4006  -15.6809
            30  C1y C    16.5907  -17.7111
            31  O1a O    19.0409  -17.7111
            32  C1y C    15.4006  -17.0110
            33  C1b C    14.2106  -14.9809
            34  O1a O    16.5907  -19.1111
            35  O1a O    14.2106  -17.7111
            36  O1a O    13.0205  -15.6809
            37  O2a O    18.9959  -14.9860
            38  O1a O    20.1914  -11.4804
            39  O1a O    21.3739  -14.9798
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     3  10 1 #Up
            10    4  11 1 #Up
            11    5  12 1 #Up
            12    6  13 1 #Down
            13   16  17 1
            14   16  18 1
            15   18  19 1
            16   19  20 1
            17   18  21 1 #Up
            18   17  22 1
            19   22  23 1
            20   23  24 1
            21   23  25 2
            22   26  27 1
            23   26  28 1
            24   27  29 1
            25   28  30 1
            26   28  31 1 #Down
            27   29  32 1
            28   29  33 1 #Up
            29   30  34 1 #Up
            30   32  35 1 #Up
            31   33  36 1
            32   30  32 1
            33   26  37 1 #Up
            34   16  37 1 #Down
            35   17  38 1 #Down
            36   22  39 1 #Down
BRACKET     1    11.8300  -19.6700   11.8300  -10.7100
            1    34.6500  -10.7100   34.6500  -19.6700
            1  1 #GEN
///
ENTRY       D03295                      Drug
NAME        Cideferron (JAN/INN);
            Ferricon (TN)
CLASS       Blood modifier agent
             DG01694  Iron preparation
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 64440-87-5
            PubChem: 17397446
///
ENTRY       D03296                      Drug
NAME        Calcium lactobionate (USP);
            Calcium lactobionate dihydrate
FORMULA     (C12H21O12)2. 2H2O. Ca
EXACT_MASS  790.1903
MOL_WEIGHT  790.6844
EFFICACY    Supplement (calcium)
DBLINKS     CAS: 110638-68-1
            PubChem: 17397447
            LigandBox: D03296
ATOM        51
            1   O0  O    20.9468   -8.7573
            2   Z   Ca   19.8806   -6.3152 #2+
            3   C1c C    11.9000   -6.3000
            4   C1c C    13.0900   -5.6700
            5   C1c C    10.7100   -5.6000
            6   C1b C     9.4500   -6.3000
            7   O1a O     8.2600   -5.6000
            8   O1a O    10.7100   -4.2000
            9   C1c C    14.2800   -6.3000
            10  C6a C    15.5400   -5.6000
            11  O6a O    16.7300   -6.3000 #-
            12  O6a O    15.5400   -4.2000
            13  C1y C    10.7100   -8.4700
            14  O2x O     9.5200   -7.7700
            15  C1y C    10.7100   -9.8000
            16  C1y C     8.3300   -8.4700
            17  C1y C     9.5200  -10.5000
            18  O1a O    11.9700  -10.5000
            19  C1y C     8.3300   -9.8000
            20  C1b C     7.0700   -7.7700
            21  O1a O     9.5200  -11.9000
            22  O1a O     7.0700  -10.5000
            23  O1a O     5.8800   -8.4700
            24  O2a O    11.9000   -7.7700
            25  O1a O    13.0900   -4.2000
            26  O1a O    14.2800   -7.7700
            27  O0  O    20.9468   -8.7573
            28  C1c C    11.9000   -6.3000
            29  C1c C    13.0900   -5.6700
            30  C1c C    14.2800   -6.3000
            31  C6a C    15.5400   -5.6000
            32  O6a O    16.7300   -6.3000 #-
            33  O6a O    15.5400   -4.2000
            34  O1a O    14.2800   -7.7700
            35  O1a O    13.0900   -4.2000
            36  C1c C    10.7100   -5.6000
            37  C1b C     9.4500   -6.3000
            38  O1a O     8.2600   -5.6000
            39  O1a O    10.7100   -4.2000
            40  O2a O    11.9000   -7.7700
            41  C1y C    10.7100   -8.4700
            42  O2x O     9.5200   -7.7700
            43  C1y C     8.3300   -8.4700
            44  C1y C     8.3300   -9.8000
            45  O1a O     7.0700  -10.5000
            46  C1y C     9.5200  -10.5000
            47  C1y C    10.7100   -9.8000
            48  O1a O    11.9700  -10.5000
            49  O1a O     9.5200  -11.9000
            50  C1b C     7.0700   -7.7700
            51  O1a O     5.8800   -8.4700
BOND        48
            1     3   4 1
            2     3   5 1
            3     5   6 1
            4     6   7 1
            5     5   8 1 #Up
            6     4   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10   13  14 1
            11   13  15 1
            12   14  16 1
            13   15  17 1
            14   15  18 1 #Down
            15   16  19 1
            16   16  20 1 #Up
            17   17  21 1 #Up
            18   19  22 1 #Up
            19   20  23 1
            20   17  19 1
            21   13  24 1 #Up
            22    3  24 1 #Down
            23    4  25 1 #Down
            24    9  26 1 #Down
            25   28  29 1
            26   28  36 1
            27   36  37 1
            28   37  38 1
            29   36  39 1 #Up
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   31  33 2
            34   41  42 1
            35   41  47 1
            36   42  43 1
            37   47  46 1
            38   47  48 1 #Down
            39   43  44 1
            40   43  50 1 #Up
            41   46  49 1 #Up
            42   44  45 1 #Up
            43   50  51 1
            44   46  44 1
            45   41  40 1 #Up
            46   28  40 1 #Down
            47   29  35 1 #Down
            48   30  34 1 #Down
BRACKET     1    18.9700   -9.5900   18.9700   -7.9800
            1    21.4200   -7.9800   21.4200   -9.5900
            1  2
  ORIGINAL  1    1
  REPEAT    1   27
            2     4.8300  -12.5300    4.8300   -3.2900
            2    17.5000   -3.2900   17.5000  -12.5300
            2  2
  ORIGINAL  2    3   4   9  10  11  12  26  25   5   6   7   8  24  13  14  16
            2   19  22  17  15  18  21  20  23
  REPEAT    2   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            2   44  45  46  47  48  49  50  51
///
ENTRY       D03297                      Drug
NAME        Mecasermin (USAN/INN);
            Mecasermin (genetical recombination) (JAN);
            Increlex (TN);
            Myotrophin (TN)
FORMULA     C331H512N94O101S7
EXACT_MASS  7643.5862
MOL_WEIGHT  7648.6312
SEQUENCE    GPETLCGAEL VDALQFVCGD RGFYFNKPTG YGSSSRRAPQ TGIVDECCFR SCDLRRLEMY
            CAPLKPAKSA
            (Disulfide bridge: 6-48, 18-61, 47-52)
  TYPE      Peptide
REMARK      Therapeutic category: 2499
            ATC code: H01AC03
            Chemical structure group: DG01359
            Product (DG01359): D03297<JP/US>
EFFICACY    Antidiabetic, Insulin-like growth factor receptor agonist
  DISEASE   Primary IGF-1 deficiency [DS:H02040]
COMMENT     Recombinant Human Insulin-like growth factor I [HSA:3479] [KO:K05459]
            Treatment of amyotrophic lateral sclerosis, Treatment of diabetes mellitus (types I and types II), Treatment of growth hormone insensitivity (GHIS)
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
            GHR [HSA:2690] [KO:K05080]
INTERACTION  
DBLINKS     CAS: 68562-41-4
            PubChem: 17397448
            NIKKAJI: J2.215.442G
///
ENTRY       D03298                      Drug
NAME        Calcium levulinate (USP);
            Calcium levulinate dihydrate
FORMULA     (C5H7O3)2. 2H2O. Ca
EXACT_MASS  306.0628
MOL_WEIGHT  306.3231
EFFICACY    Supplement (calcium)
DBLINKS     CAS: 5743-49-7
            PubChem: 17397449
            LigandBox: D03298
            NIKKAJI: J139.165H
ATOM        19
            1   C1a C     7.2800  -13.3000
            2   C5a C     8.4924  -14.0000
            3   C1b C     9.7049  -13.3000
            4   C1b C    10.9173  -14.0000
            5   C6a C    12.1297  -13.3000
            6   O6a O    13.3422  -14.0000 #-
            7   O5a O     8.4924  -15.3998
            8   O6a O    12.1297  -11.9001
            9   Z   Ca   17.2900  -11.0600 #2+
            10  O0  O    18.5500  -13.5800
            11  C1a C     7.2800  -13.3000
            12  C5a C     8.4924  -14.0000
            13  C1b C     9.7049  -13.3000
            14  C1b C    10.9173  -14.0000
            15  C6a C    12.1297  -13.3000
            16  O6a O    13.3422  -14.0000 #-
            17  O6a O    12.1297  -11.9001
            18  O5a O     8.4924  -15.3998
            19  O0  O    18.5500  -13.5800
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   12  18 2
            14   15  17 2
BRACKET     1     4.9700  -16.3800    4.9700  -10.1500
            1    14.4200  -10.1500   14.4200  -16.3800
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   7
  REPEAT    1   11  12  13  14  15  16  17  18
            2    16.4500  -14.5600   16.4500  -12.6700
            2    19.1800  -12.6700   19.1800  -14.5600
            2  2
  ORIGINAL  2   10
  REPEAT    2   19
///
ENTRY       D03299                      Drug
NAME        Thiamine disulfide (JAN);
            Allynate F (TN)
FORMULA     C24H34N8O4S2
EXACT_MASS  562.2144
MOL_WEIGHT  562.708
REMARK      Same as: C18377
            Therapeutic category: 3122
            Product: D03299<JP>
            Product (mixture): D04901<JP> D04904<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 67-16-3
            PubChem: 17397450
            ChEBI: 81715
            LigandBox: D03299
            NIKKAJI: J4.849F
ATOM        38
            1   C8y C     9.8000  -19.8100
            2   N5x N     9.8000  -18.4100
            3   C8y C    10.9900  -17.7100
            4   C8y C    12.1800  -18.4100
            5   C8x C    12.1800  -19.8100
            6   N5x N    10.9900  -20.5100
            7   C1b C    13.4400  -17.7100
            8   N1c N    14.6300  -18.4100
            9   C2c C    14.6300  -19.8100
            10  C1a C     8.5400  -20.5100
            11  N1a N    10.9900  -16.3100
            12  C1a C    13.4400  -20.5100
            13  C4a C    15.8200  -17.7100
            14  C2c C    15.8200  -20.5100
            15  O4a O    17.0100  -18.4100
            16  S3a S    17.0100  -19.8100
            17  C1b C    15.8200  -21.9100
            18  C1b C    14.6300  -22.6100
            19  O1a O    13.4400  -21.9100
            20  S3a S    18.2000  -20.5100
            21  C2c C    19.3900  -19.8100
            22  C2c C    20.5800  -20.5100
            23  C1b C    19.3900  -18.4100
            24  C1b C    20.5800  -17.7100
            25  O1a O    21.7700  -18.4100
            26  C1a C    21.7700  -19.8100
            27  N1c N    20.5800  -21.9100
            28  C4a C    19.3900  -22.6100
            29  C1b C    21.7700  -22.6100
            30  O4a O    18.2000  -21.9100
            31  C8y C    22.9600  -21.9100
            32  C8y C    24.1500  -22.6100
            33  N5x N    25.4100  -21.9100
            34  C8y C    25.4100  -20.5100
            35  N5x N    24.2200  -19.8100
            36  C8x C    22.9600  -20.5100
            37  C1a C    26.6000  -19.8100
            38  N1a N    24.1500  -24.0100
BOND        39
            1     1   2 1
            2     7   8 1
            3     2   3 2
            4     3   4 1
            5     8   9 1
            6     4   5 2
            7     5   6 1
            8     6   1 2
            9     1  10 1
            10    4   7 1
            11    3  11 1
            12    9  12 1
            13    8  13 1
            14    9  14 2
            15   13  15 2
            16   14  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   16  20 1
            21   20  21 1
            22   21  22 2
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   22  26 1
            27   22  27 1
            28   27  28 1
            29   27  29 1
            30   28  30 2
            31   29  31 1
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   31  36 2
            38   34  37 1
            39   32  38 1
///
ENTRY       D03300                      Drug
NAME        Calcium pantothenate, racemic (USP)
FORMULA     (C9H16NO5)2. Ca
EXACT_MASS  476.1683
MOL_WEIGHT  476.5321
REMARK      ATC code: A11HA31 D03AX04
            Chemical structure group: DG00133
EFFICACY    Supplement (pantothenic acid)
INTERACTION  
DBLINKS     CAS: 6381-63-1
            PubChem: 17397451
            ChEBI: 180950
            LigandBox: D03300
            NIKKAJI: J203.693B J23.326I J244.875K
ATOM        31
            1   C1c C    14.2373  -13.5953
            2   C1d C    13.0202  -14.2940
            3   C5a C    15.4485  -14.2940
            4   C1b C    11.8091  -13.5953
            5   C1a C    11.8091  -14.9986
            6   C1a C    14.2373  -14.9986
            7   N1b N    16.6538  -13.5953
            8   O5a O    15.4485  -15.6916
            9   O1a O    10.5920  -14.2940
            10  C1b C    17.8709  -14.2940
            11  C1b C    19.0822  -13.5953
            12  C6a C    20.2933  -14.2940
            13  O6a O    21.5103  -13.5953 #-
            14  O6a O    20.2933  -15.6916
            15  O1a O    14.2390  -12.1803
            16  Z   Ca   24.8713  -14.7950 #2+
            17  C1c C    14.2373  -13.5953
            18  C1d C    13.0202  -14.2940
            19  C1b C    11.8091  -13.5953
            20  O1a O    10.5920  -14.2940
            21  C1a C    11.8091  -14.9986
            22  C1a C    14.2373  -14.9986
            23  C5a C    15.4485  -14.2940
            24  N1b N    16.6538  -13.5953
            25  C1b C    17.8709  -14.2940
            26  C1b C    19.0822  -13.5953
            27  C6a C    20.2933  -14.2940
            28  O6a O    21.5103  -13.5953 #-
            29  O6a O    20.2933  -15.6916
            30  O5a O    15.4485  -15.6916
            31  O1a O    14.2390  -12.1803
BOND        28
            1    12  13 1
            2    12  14 2
            3     1   2 1
            4     1   3 1
            5     2   4 1
            6     2   5 1
            7     2   6 1
            8     3   7 1
            9     3   8 2
            10    4   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14    1  15 1
            15   27  28 1
            16   27  29 2
            17   17  18 1
            18   17  23 1
            19   18  19 1
            20   18  21 1
            21   18  22 1
            22   23  24 1
            23   23  30 2
            24   19  20 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   17  31 1
BRACKET     1     8.9600  -16.9400    8.9600  -10.9200
            1    22.6800  -10.9200   22.6800  -16.9400
            1  2
  ORIGINAL  1    1   2   4   9   5   6   3   7  10  11  12  13  14   8  15
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D03301                      Drug
NAME        Prednisolone valerate acetate (JAN);
            PDL;
            Spirazon (TN)
FORMULA     C28H38O7
EXACT_MASS  486.2618
MOL_WEIGHT  486.5971
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Therapeutic category: 2646
            ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 72064-79-0
            PubChem: 17397452
            LigandBox: D03301
            NIKKAJI: J67.022G
ATOM        35
            1   C2x C    25.7532  -19.2868
            2   C5x C    25.7532  -20.6665
            3   C2x C    26.9481  -21.3564
            4   C2y C    28.1430  -20.6665
            5   C1z C    28.1430  -19.2868
            6   C2x C    26.9481  -18.5969
            7   C1x C    29.3379  -21.3564
            8   C1x C    30.5327  -20.6665
            9   C1y C    30.5327  -19.2868
            10  C1y C    29.3379  -18.5969
            11  C1y C    31.7276  -18.5969
            12  C1z C    31.7276  -17.2172
            13  C1x C    30.5327  -16.5273
            14  C1y C    29.3379  -17.2172
            15  C1x C    34.1173  -18.5969
            16  C1x C    34.1173  -17.2172
            17  C1z C    32.9225  -16.5273
            18  C5a C    32.9225  -14.7286
            19  O7a O    34.1173  -15.8375
            20  C7a C    35.3153  -16.5120
            21  O6a O    35.3454  -17.8829
            22  C1b C    36.4875  -15.8004
            23  C1b C    37.6972  -16.4639
            24  C1b C    38.8604  -15.7579
            25  C1a C    40.0674  -16.4198
            26  C1a C    31.7276  -15.9755
            27  O1a O    28.1450  -16.5285
            28  C1a C    28.1430  -17.9071
            29  O5x O    24.5584  -21.3564
            30  C1b C    34.1300  -14.0313
            31  O5a O    31.6806  -14.0121
            32  O7a O    35.3507  -14.7363
            33  C7a C    36.5480  -14.0456
            34  C1a C    37.7646  -14.7485
            35  O6a O    36.5484  -12.6700
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   17  19 1 #Down
            23   19  20 1
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   12  26 1 #Up
            30   14  27 1 #Up
            31    5  28 1 #Up
            32    2  29 2
            33   18  30 1
            34   18  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
///
ENTRY       D03302                      Drug
NAME        Dibasic calcium phosphate, anhydrous (JAN);
            Calcium phosphate, dibasic;
            CalStar (TN)
FORMULA     HPO4. Ca
EXACT_MASS  135.9238
MOL_WEIGHT  136.0573
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA01
            Chemical structure group: DG00134
            Product (DG00134): D00937<JP>
EFFICACY    Supplement (calcium), Pharmaceutic aid (tablet base)
INTERACTION  
DBLINKS     CAS: 7757-93-9
            PubChem: 17397453
            LigandBox: D03302
            NIKKAJI: J43.741G
ATOM        6
            1   P1b P    17.8500  -14.4900
            2   O1c O    17.8500  -13.0900
            3   O1c O    17.8500  -15.8900 #-
            4   O1c O    19.2966  -14.4900 #-
            5   O1c O    16.4966  -14.4900
            6   Z   Ca   22.9600  -14.7700 #2+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D03303                      Drug
NAME        Calcium phosphate, tribasic (NF)
FORMULA     3PO4. 5Ca. OH
EXACT_MASS  501.676
MOL_WEIGHT  502.3114
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA01
            Chemical structure group: DG00134
            Product (DG00134): D00937<JP>
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     CAS: 12167-74-7
            PubChem: 17397454
            LigandBox: D03303
ATOM        21
            1   P1b P    16.7300  -14.4900
            2   O1c O    16.7300  -13.0900
            3   O1c O    16.7300  -15.8900 #-
            4   O1c O    18.1766  -14.4900 #-
            5   O1c O    15.3766  -14.4900 #-
            6   Z   Ca   21.8400  -14.7700 #2+
            7   O0  O    21.9800  -12.3900 #-
            8   P1b P    16.7300  -14.4900
            9   O1c O    16.7300  -15.8900 #-
            10  O1c O    18.1766  -14.4900 #-
            11  O1c O    15.3766  -14.4900 #-
            12  O1c O    16.7300  -13.0900
            13  P1b P    16.7300  -14.4900
            14  O1c O    16.7300  -15.8900 #-
            15  O1c O    18.1766  -14.4900 #-
            16  O1c O    15.3766  -14.4900 #-
            17  O1c O    16.7300  -13.0900
            18  Z   Ca   21.8400  -14.7700 #2+
            19  Z   Ca   21.8400  -14.7700 #2+
            20  Z   Ca   21.8400  -14.7700 #2+
            21  Z   Ca   21.8400  -14.7700 #2+
BOND        12
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     8   9 1
            6     8  10 1
            7     8  11 1
            8     8  12 2
            9    13  14 1
            10   13  15 1
            11   13  16 1
            12   13  17 2
BRACKET     1    14.4900  -16.6600   14.4900  -12.1800
            1    19.0400  -12.1800   19.0400  -16.6600
            1  3
  ORIGINAL  1    1   3   4   5   2
  REPEAT    1    8   9  10  11  12  13  14  15  16  17
            2    21.0700  -15.8200   21.0700  -13.6500
            2    23.9400  -13.6500   23.9400  -15.8200
            2  5
  ORIGINAL  2    6
  REPEAT    2   18  19  20  21
///
ENTRY       D03304                      Drug
NAME        Interferon beta (JAN);
            Feron (TN)
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Therapeutic category: 6399
            ATC code: L03AB02
            Chemical structure group: DG01751
            Product (DG01751): D00746<JP/US> D03304<JP> D04554<JP/US>
EFFICACY    Antineoplastic, Antiviral, Biological response modifier
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 74899-71-1
            PubChem: 17397455
///
ENTRY       D03305                      Drug
NAME        Interferon alfa (NAMALWA) (JP18);
            Interferon alfa (BALL-1) (JAN);
            Interferon alfa (INN);
            OIF (TN)
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Therapeutic category: 6399
            ATC code: L03AB01
            Chemical structure group: DG01750
            Product (DG01750): D02745<US> D03305<JP> D04553<US>
EFFICACY    Antineoplastic, Antiviral, Biological response modifier
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 74899-72-2
            PubChem: 17397456
///
ENTRY       D03306                      Drug
NAME        Calcium polycarbophil (USP);
            Polycarbophil calcium (JAN);
            Mitrolan (TN)
CLASS       Gastrointestinal agent
             DG01770  Laxative
             DG01980  Calcium
REMARK      Therapeutic category: 2399
            ATC code: A06AC08
            Product: D03306<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 17397457
///
ENTRY       D03307                      Drug
NAME        Calcium saccharate (USP)
FORMULA     C6H8O8. 4H2O. Ca
EXACT_MASS  320.0268
MOL_WEIGHT  320.262
EFFICACY    Pharmaceutic aid (stabilizer, sweetener)
DBLINKS     CAS: 5793-89-5
            PubChem: 17397458
            LigandBox: D03307
ATOM        19
            1   O6a O     9.5200  -13.6500 #-
            2   C6a C    10.7324  -14.3500
            3   C1c C    11.9449  -13.6500
            4   C1c C    13.1573  -14.3500
            5   C1c C    14.3697  -13.6500
            6   C1c C    15.5822  -14.3500
            7   C6a C    16.7946  -13.6500
            8   O6a O    18.0070  -14.3500 #-
            9   O6a O    10.7324  -15.7498
            10  O1a O    11.9449  -12.2502
            11  O1a O    13.1573  -15.7500
            12  O1a O    14.3697  -12.2501
            13  O1a O    15.5822  -15.7497
            14  O6a O    16.7946  -12.2500
            15  Z   Ca   21.5600  -13.2300 #2+
            16  O0  O    22.8900  -15.1200
            17  O0  O    22.8900  -15.1200
            18  O0  O    22.8900  -15.1200
            19  O0  O    22.8900  -15.1200
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    5  12 1 #Down
            12    6  13 1 #Down
            13    7  14 2
BRACKET     1    20.7900  -15.9600   20.7900  -14.2800
            1    23.8000  -14.2800   23.8000  -15.9600
            1  4
  ORIGINAL  1   16
  REPEAT    1   17  18  19
///
ENTRY       D03308                      Drug
NAME        Iobenguane I 131 (USP);
            3-Iodobenzylguanidine (131I) (JAN);
            131I-m-Iodobenzylguanidine;
            Azedra (TN);
            PheoMIBG-I 131 (TN);
            Raiatt MIBG-I 131 (TN)
FORMULA     C8H10IN3
EXACT_MASS  278.9936
MOL_WEIGHT  275.0896
REMARK      Therapeutic category: 4291
            ATC code: V09IX02 V10XA02
            Chemical structure group: DG01194
            Product (DG01194): D03308<JP/US>
EFFICACY    Antineoplastic, Diagnostic aid, Radioactive agent
  DISEASE   Paraganglioma [DS:H01510]
INTERACTION  
DBLINKS     CAS: 77679-27-7
            PubChem: 17397459
            LigandBox: D03308
            NIKKAJI: J247.955I
ATOM        12
            1   C8x C    23.3800  -15.8200
            2   C8y C    23.3800  -17.2200
            3   C8x C    22.1900  -17.9200
            4   C8y C    21.0000  -17.2200
            5   C8x C    21.0000  -15.8200
            6   C8x C    22.1900  -15.1200
            7   X   I    19.7400  -17.9200
            8   C1b C    24.6400  -17.9200
            9   N1b N    25.8300  -17.2200
            10  C2c C    27.0200  -17.9200
            11  N1a N    28.2800  -17.2200
            12  N2a N    27.0200  -19.3200
BOND        12
            1     6   1 1
            2     4   7 1
            3     1   2 2
            4     2   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10   10  11 1
            11    5   6 2
            12   10  12 2
///
ENTRY       D03309                      Drug
NAME        Calcium silicate (NF)
FORMULA     SiO4. 2Ca
EXACT_MASS  171.8818
MOL_WEIGHT  172.2391
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01980  Calcium
REMARK      ATC code: A02AC02
EFFICACY    Pharmaceutic aid (tablet excipient)
INTERACTION  
DBLINKS     CAS: 1344-95-2
            PubChem: 17397460
            ChEBI: 190294
            NIKKAJI: J43.750F
ATOM        7
            1   Z   Si   23.5900  -15.8200
            2   O1a O    23.5900  -14.4200 #-
            3   O1a O    23.5900  -17.2200 #-
            4   O1a O    25.0366  -15.8200 #-
            5   O1a O    22.2366  -15.8200 #-
            6   Z   Ca   28.1400  -15.8900 #2+
            7   Z   Ca   28.1400  -15.8900 #2+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 1
BRACKET     1    27.2300  -16.8000   27.2300  -14.7700
            1    30.0300  -14.7700   30.0300  -16.8000
            1  2
  ORIGINAL  1    6
  REPEAT    1    7
///
ENTRY       D03310                      Drug
NAME        Calcium stearate (JP18/NF)
FORMULA     (C18H35O2)2. Ca
EXACT_MASS  606.49
MOL_WEIGHT  607.0166
EFFICACY    Pharmaceutic aid (tablet and capsule lubricant)
DBLINKS     CAS: 1592-23-0
            PubChem: 17397461
            ChEBI: 190296
            LigandBox: D03310
            NIKKAJI: J7.521C
ATOM        41
            1   Z   Ca    6.1356   -8.2501 #2+
            2   C6a C    10.5000   -7.5600
            3   C1b C    11.7600   -8.2600
            4   O6a O     9.3100   -8.2600 #-
            5   C1b C    12.9500   -7.5600
            6   C1b C    14.1400   -8.2600
            7   C1b C    15.4000   -7.5600
            8   C1b C    16.6600   -8.2600
            9   C1b C    17.8500   -7.5600
            10  C1b C    19.0400   -8.2600
            11  C1b C    20.3000   -7.5600
            12  C1b C    21.4900   -8.2600
            13  C1b C    22.6800   -7.5600
            14  C1b C    23.8700   -8.2600
            15  C1b C    25.1300   -7.5600
            16  C1b C    26.3200   -8.2600
            17  C1b C    27.5100   -7.5600
            18  C1b C    28.7000   -8.2600
            19  C1b C    29.9600   -7.5600
            20  C1a C    31.1500   -8.2600
            21  O6a O    10.5000   -6.1600
            22  C6a C    10.5000   -7.5600
            23  C1b C    11.7600   -8.2600
            24  C1b C    12.9500   -7.5600
            25  C1b C    14.1400   -8.2600
            26  C1b C    15.4000   -7.5600
            27  C1b C    16.6600   -8.2600
            28  C1b C    17.8500   -7.5600
            29  C1b C    19.0400   -8.2600
            30  C1b C    20.3000   -7.5600
            31  C1b C    21.4900   -8.2600
            32  C1b C    22.6800   -7.5600
            33  C1b C    23.8700   -8.2600
            34  C1b C    25.1300   -7.5600
            35  C1b C    26.3200   -8.2600
            36  C1b C    27.5100   -7.5600
            37  C1b C    28.7000   -8.2600
            38  C1b C    29.9600   -7.5600
            39  C1a C    31.1500   -8.2600
            40  O6a O     9.3100   -8.2600 #-
            41  O6a O    10.5000   -6.1600
BOND        38
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    2  21 2
            20   22  23 1
            21   22  40 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   22  41 2
BRACKET     1     8.5400   -9.7300    8.5400   -4.5500
            1    33.0400   -4.5500   33.0400   -9.7300
            1  2
  ORIGINAL  1    2   3   5   6   7   8   9  10  11  12  13  14  15  16  17  18
            1   19  20   4  21
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39  40  41
///
ENTRY       D03311            Crude     Drug
NAME        Olive oil (JP18/NF);
            Olive oil (TN)
SOURCE      Olea europaea [TAX:4146]
REMARK      Therapeutic category: 7121
            Product: D03311<JP>
            Product (mixture): D04798<JP>
EFFICACY    Pharmaceutic aid (ointment base, oleaginous)
COMMENT     Olea europaea (Oleaceae) fruit
            Obtained by expression
DBLINKS     CAS: 8001-25-0
            PubChem: 17397462
            NIKKAJI: J2.509.262G
///
ENTRY       D03312            Crude     Drug
NAME        Peanut oil (JP18/NF);
            Peanut oil (TN)
SOURCE      Arachis hypogaea [TAX:3818]
EFFICACY    Pharmaceutic aid (ointment base, solvent)
COMMENT     Arachis hypogaea (Leguminosae) seed fatty oil
DBLINKS     CAS: 8002-03-7
            PubChem: 17397463
            NIKKAJI: J269.252J
///
ENTRY       D03313                      Drug
NAME        Paraffin (JP18/NF);
            Paraffin (TN)
EFFICACY    Pharmaceutic aid (stiffening)
DBLINKS     CAS: 8002-74-2
            PubChem: 17397464
            NIKKAJI: J1.299H J203.767J
///
ENTRY       D03314            Crude     Drug
NAME        Sesame oil (JP18/NF);
            Sesame oil (TN)
COMPONENT   Linoleate [CPD:C01595], Oleic acid [CPD:C00712], Sesamin [CPD:C10882], Sesamolin, Sesamol [CPD:C10832]
SOURCE      Sesamum indicum [TAX:4182]
REMARK      Therapeutic category: 7121
            Product: D03314<JP>
            Product (mixture): D04798<JP>
EFFICACY    Pharmaceutic aid (ointment base, oleaginous, solvent, vehicle)
COMMENT     Sesamum indicum (Pedaliaceae) seed fatty oil
DBLINKS     CAS: 8008-74-0
            PubChem: 17397465
///
ENTRY       D03315                      Drug
NAME        Calcium undecylenate (USP)
FORMULA     (C11H19O2)2. Ca
EXACT_MASS  406.2396
MOL_WEIGHT  406.6127
REMARK      ATC code: D01AE04
            Chemical structure group: DG00373
EFFICACY    Antifungal
DBLINKS     CAS: 1322-14-1
            PubChem: 17397466
            LigandBox: D03315
            NIKKAJI: J309.146E
ATOM        27
            1   Z   Ca   15.8511  -18.0911 #2+
            2   C2a C    25.2551  -15.4750
            3   C2b C    24.0424  -16.1747
            4   C1b C    22.8296  -15.4750
            5   C1b C    21.6168  -16.1747
            6   C6a C    20.4041  -15.4750
            7   O6a O    19.1913  -16.1747 #-
            8   O6a O    20.4041  -14.0756
            9   C2a C    25.2700  -19.1100
            10  C2b C    24.0100  -19.8100
            11  C1b C    22.8200  -19.1100
            12  C1b C    21.6300  -19.8100
            13  C6a C    20.3700  -19.1100
            14  O6a O    19.1800  -19.8100 #-
            15  O6a O    20.3700  -17.7100
            16  C1b C    22.8296  -15.4750
            17  C1b C    21.6168  -16.1747
            18  C1b C    22.8296  -15.4750
            19  C1b C    21.6168  -16.1747
            20  C1b C    22.8296  -15.4750
            21  C1b C    21.6168  -16.1747
            22  C1b C    22.8200  -19.1100
            23  C1b C    21.6300  -19.8100
            24  C1b C    22.8200  -19.1100
            25  C1b C    21.6300  -19.8100
            26  C1b C    22.8200  -19.1100
            27  C1b C    21.6300  -19.8100
BOND        24
            1     2   3 2
            2     6   7 1
            3     6   8 2
            4     9  10 2
            5    13  14 1
            6    13  15 2
            7     3   4 1
            8     4   5 1
            9     5  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21   6 1
            16   10  11 1
            17   11  12 1
            18   12  22 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  13 1
BRACKET     1    21.4200  -17.1500   21.4200  -15.0500
            1    22.9600  -15.0500   22.9600  -17.1500
            1  4
  ORIGINAL  1    4   5
  REPEAT    1   16  17  18  19  20  21
            2    21.4200  -20.7900   21.4200  -18.6900
            2    22.9600  -18.6900   22.9600  -20.7900
            2  4
  ORIGINAL  2   11  12
  REPEAT    2   22  23  24  25  26  27
///
ENTRY       D03316                      Drug
NAME        Caldiamide sodium (USAN)
FORMULA     C16H26N5O8. Ca. Na. xH2O
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 122760-91-2
            PubChem: 47205828
            LigandBox: D03316
ATOM        32
            1   Z   Ca   15.1882  -16.1277 #2+
            2   N1c N    13.7113  -17.8530
            3   C1b C    12.5559  -17.1945
            4   C1b C    14.3691  -19.0009
            5   C5a C    15.6921  -18.9351
            6   C1b C    12.7741  -18.7955
            7   C6a C    11.4423  -18.8628
            8   O6a O    10.7800  -17.7103 #-
            9   O6a O    10.7753  -20.0124
            10  N1b N    16.3531  -20.0883
            11  C1a C    17.6823  -20.0925
            12  O5a O    16.3407  -17.7893
            13  N1c N    13.7113  -14.3219
            14  C1b C    12.5566  -14.9797
            15  C5a C    18.6369  -16.3286
            16  N1b N    19.7842  -16.9996
            17  N1c N    17.4974  -14.3287
            18  C1b C    18.6445  -14.9997
            19  C1b C    16.8407  -13.1824
            20  C1b C    14.3765  -13.1782
            21  C1b C    12.7770  -13.3765
            22  C6a C    11.4423  -13.3754
            23  C1b C    18.4303  -13.3818
            24  C6a C    19.7529  -13.3754
            25  O6a O    10.7768  -14.5259 #-
            26  O6a O    10.7786  -12.2238
            27  O6a O    20.4231  -14.5232 #-
            28  O6a O    20.4119  -12.2210
            29  C1a C    19.7766  -18.3288
            30  O5a O    17.4819  -16.9865
            31  Z   Na   24.1835  -14.2481 #+
            32  O0  O    25.1232  -17.6046
BOND        28
            1     3   2 1
            2     7   8 1
            3    18  17 1
            4     7   9 2
            5    17  19 1
            6    19  20 1
            7    20  13 1
            8    13  21 1
            9     5  10 1
            10   21  22 1
            11    5  12 2
            12   17  23 1
            13    2   4 1
            14   23  24 1
            15   10  11 1
            16   22  25 1
            17    4   5 1
            18   22  26 2
            19   24  27 1
            20    2   6 1
            21   24  28 2
            22   15  18 1
            23   13  14 1
            24   16  29 1
            25   15  30 2
            26    3  14 1
            27    6   7 1
            28   15  16 1
BRACKET     1    23.5200  -18.7600   23.5200  -16.7300
            1    25.8300  -16.7300   25.8300  -18.7600
            1  x
  ORIGINAL  1   32
  REPEAT    1 
///
ENTRY       D03317                      Drug
NAME        Calfactant (USAN);
            Infasurf (TN)
REMARK      Product: D03317<US>
EFFICACY    Pulmonary surfactant, Respiratory stimulant
COMMENT     Prevention and treatment of neonatal respiratory distress syndrome
            Pulmonary surfactant
DBLINKS     CAS: 183325-78-2
            PubChem: 17397467
///
ENTRY       D03318                      Drug
NAME        Wood creosote (JP18);
            Creosote (TN)
REMARK      Therapeutic category: 2619
            ATC code: R05CA08
            Product: D03318<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 8021-39-4
            PubChem: 17397468
///
ENTRY       D03319                      Drug
NAME        Fursultiamine (JAN/INN);
            Aliaron F (TN)
FORMULA     C17H26N4O3S2
EXACT_MASS  398.1446
MOL_WEIGHT  398.5433
REMARK      Therapeutic category: 3122
            Product: D03319<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 804-30-8
            PubChem: 17397469
            LigandBox: D03319
            NIKKAJI: J852D
ATOM        26
            1   N5x N    11.6900  -24.2200
            2   C8y C    11.6900  -25.6200
            3   N5x N    12.9024  -26.3200
            4   C8x C    14.1149  -25.6200
            5   C8y C    14.1149  -24.2200
            6   C8y C    12.9024  -23.5200
            7   N1a N    12.9024  -22.1202
            8   C1a C    10.4776  -26.3200
            9   C1b C    15.3460  -23.5090
            10  N1c N    16.5512  -24.2047
            11  C4a C    17.7335  -23.5219
            12  C2c C    16.5516  -25.6196
            13  C2c C    17.7405  -26.3059
            14  C1a C    15.3157  -26.3339
            15  S3a S    18.9238  -25.6224
            16  O4a O    18.9275  -24.2112
            17  S3a S    20.1173  -26.3114
            18  C1b C    21.3055  -25.6253
            19  C1y C    22.4965  -26.3129
            20  C1b C    17.7410  -27.7197
            21  C1b C    18.9303  -28.4061
            22  O1a O    20.1139  -27.7225
            23  C1x C    22.4556  -27.7199
            24  C1x C    23.7774  -28.1932
            25  C1x C    24.6361  -27.0823
            26  O2x O    23.8449  -25.9225
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   12  13 2
            14   12  14 1
            15   13  15 1
            16   11  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   13  20 1
            21   20  21 1
            22   21  22 1
            23   19  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   19  26 1
///
ENTRY       D03320                      Drug
NAME        Calteridol calcium (USAN)
FORMULA     (C17H29N4O7. Ca)2. Ca
EXACT_MASS  922.295
MOL_WEIGHT  923.1035
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 121915-83-1
            PubChem: 17397470
            LigandBox: D03320
ATOM        59
            1   N1y N     0.8542   -4.6792
            2   N1y N     0.8448   -6.3288
            3   C1x C     1.5614   -5.9205
            4   C1x C     1.5661   -5.0957
            5   N1y N    -0.7875   -6.3250
            6   C1x C    -0.3792   -7.0375
            7   C1x C     0.4420   -7.0401
            8   N1y N    -0.7875   -4.6750
            9   C1x C     0.4466   -3.9677
            10  C1x C    -0.3746   -3.9651
            11  C1x C    -1.5000   -5.0875
            12  C1x C    -1.5000   -5.9125
            13  C1b C    -1.3674   -4.0882
            14  C6a C    -2.1958   -4.0875
            15  C1b C     1.4332   -4.0915
            16  C1b C     1.4181   -6.9220
            17  C1b C    -1.3692   -6.9100
            18  C6a C    -2.1958   -6.9083
            19  C1c C     2.2417   -6.9208
            20  C6a C     2.2542   -4.0875
            21  O6a O    -2.6089   -4.8016 #-
            22  O6a O    -2.6078   -3.3727
            23  O6a O    -2.6069   -6.1930 #-
            24  O6a O    -2.6098   -7.6220
            25  C1a C     2.6552   -7.6347
            26  O1a O     2.6531   -6.2058
            27  O6a O     2.6702   -4.7999 #-
            28  O6a O     2.6632   -3.3710
            29  Z   Ca   -0.2875   -5.4625 #2+
            30  Z   Ca    5.0875   -5.5875 #2+
            31  N1y N     0.8542   -4.6792
            32  N1y N     0.8448   -6.3288
            33  C1x C     1.5614   -5.9205
            34  C1x C     1.5661   -5.0957
            35  N1y N    -0.7875   -6.3250
            36  C1x C    -0.3792   -7.0375
            37  C1x C     0.4420   -7.0401
            38  N1y N    -0.7875   -4.6750
            39  C1x C     0.4466   -3.9677
            40  C1x C    -0.3746   -3.9651
            41  C1x C    -1.5000   -5.0875
            42  C1x C    -1.5000   -5.9125
            43  C1b C    -1.3674   -4.0882
            44  C6a C    -2.1958   -4.0875
            45  C1b C     1.4332   -4.0915
            46  C1b C     1.4181   -6.9220
            47  C1b C    -1.3692   -6.9100
            48  C6a C    -2.1958   -6.9083
            49  C1c C     2.2417   -6.9208
            50  C6a C     2.2542   -4.0875
            51  O6a O    -2.6089   -4.8016 #-
            52  O6a O    -2.6078   -3.3727
            53  O6a O    -2.6069   -6.1930 #-
            54  O6a O    -2.6098   -7.6220
            55  C1a C     2.6552   -7.6347
            56  O1a O     2.6531   -6.2058
            57  O6a O     2.6702   -4.7999 #-
            58  O6a O     2.6632   -3.3710
            59  Z   Ca   -0.2875   -5.4625 #2+
BOND        56
            1     8  13 1
            2     5   6 1
            3    13  14 1
            4     6   7 1
            5     1  15 1
            6     7   2 1
            7    32  33 1
            8    33  34 1
            9    34  31 1
            10    2  16 1
            11    2   3 1
            12    5  17 1
            13   35  36 1
            14   36  37 1
            15   37  32 1
            16    3   4 1
            17   17  18 1
            18    4   1 1
            19   31  39 1
            20   39  40 1
            21   40  38 1
            22   16  19 1
            23    1   9 1
            24   41  42 1
            25   42  35 1
            26   38  41 1
            27   15  20 1
            28   38  43 1
            29    9  10 1
            30   43  44 1
            31   14  21 1
            32   31  45 1
            33   10   8 1
            34   32  46 1
            35   14  22 2
            36   35  47 1
            37   47  48 1
            38   18  23 1
            39   46  49 1
            40   45  50 1
            41   18  24 2
            42   44  51 1
            43   11  12 1
            44   44  52 2
            45   19  25 1
            46   48  53 1
            47   12   5 1
            48   48  54 2
            49   19  26 1
            50   49  55 1
            51    8  11 1
            52   49  56 1
            53   20  27 1
            54   50  57 1
            55   50  58 2
            56   20  28 2
BRACKET     1    -3.0800   -8.3600   -3.0800   -2.8800
            1     3.5900   -2.8800    3.5900   -8.3600
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29
  REPEAT    1   31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
            1   47  48  49  50  51  52  53  54  55  56  57  58  59
///
ENTRY       D03321                      Drug
NAME        Fursultiamine hydrochloride (JP18);
            Thiamine tetrahydrofurfuryl disulfide hydrochloride;
            Alinaxin (TN)
FORMULA     C17H26N4O3S2. HCl
EXACT_MASS  434.1213
MOL_WEIGHT  435.0043
REMARK      Same as: C18376
            Therapeutic category: 3122
            Product: D03321<JP>
            Product (mixture): D04919<JP> D08829<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 2105-43-3
            PubChem: 17397471
            ChEBI: 81714
            LigandBox: D03321
            NIKKAJI: J300.710C
ATOM        27
            1   X   Cl   22.3918  -22.0081
            2   N5x N     7.6300  -20.0200
            3   C8y C     7.6300  -21.4900
            4   N5x N     8.8200  -22.1900
            5   C8x C    10.0100  -21.4900
            6   C8y C    10.0100  -20.0200
            7   C8y C     8.8200  -19.3200
            8   N1a N     8.8200  -17.9200
            9   C1a C     6.3700  -22.1900
            10  C1b C    11.2700  -19.3200
            11  N1c N    12.4600  -20.0200
            12  C4a C    13.6500  -19.3200
            13  C2c C    12.4600  -21.4900
            14  C2c C    13.7200  -22.1200
            15  C1a C    11.2700  -22.1900
            16  S3a S    14.8400  -21.4900
            17  O4a O    14.9100  -20.0200
            18  S3a S    16.1000  -22.1200
            19  C1b C    17.2900  -21.4900
            20  C1y C    18.4800  -22.1200
            21  C1b C    13.7200  -23.5900
            22  C1b C    14.9100  -24.2900
            23  O1a O    16.1000  -23.5900
            24  C1x C    18.4800  -23.5900
            25  C1x C    19.7400  -24.0100
            26  C1x C    20.5800  -22.9600
            27  O2x O    19.8100  -21.7700
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     3   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   12  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1
            21   21  22 1
            22   22  23 1
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   20  27 1
///
ENTRY       D03322                      Drug
NAME        Pancreatin (JP18/USP);
            Pancreatin (TN)
REMARK      Therapeutic category: 2331
            Product: D03322<JP>
EFFICACY    Digestant (enzyme)
DBLINKS     CAS: 8049-47-6
            PubChem: 17397472
            NIKKAJI: J209.246H
///
ENTRY       D03324                      Drug
NAME        Nasaruplase (cell culture) (JAN);
            Prourokinase (plasminogen activator prolyse)
FORMULA     C2031H3121N585O601S31
EXACT_MASS  46313.2981
MOL_WEIGHT  46343.0863
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01701  Urokinase-type plasminogen activator
REMARK      Chemical structure group: DG01700
EFFICACY    Thrombolytic, Urokinase plasminogen activator (u-PA)
COMMENT     urokinase plasminogen activator (u-PA) [HSA:5328] [KO:K01348] [EC:3.4.21.73]
INTERACTION  
DBLINKS     CAS: 82657-92-9
            PubChem: 17397474
///
ENTRY       D03325                      Drug
NAME        Mometasone furoate hydrate (JAN);
            Mometasone furoate monohydrate;
            Nasonex (TN)
FORMULA     C27H30Cl2O6. H2O
EXACT_MASS  538.1525
MOL_WEIGHT  539.4448
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1329
            ATC code: D07AC13 D07XC03 R01AD09 R03BA07
            Chemical structure group: DG00419
            Product (DG00419): D00690<JP/US> D03325<JP>
            Product (mixture): D10295<US>
EFFICACY    Antiallergic, Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 141646-00-6
            PubChem: 17397475
            LigandBox: D03325
ATOM        36
            1   O0  O    40.5985  -18.7593
            2   C1z C    32.6900  -17.8500
            3   C1z C    31.5700  -18.5500
            4   C1y C    33.8800  -18.5500
            5   O7a O    34.5800  -16.7300
            6   C5a C    32.6900  -16.5200
            7   C1y C    31.5700  -19.8800
            8   C1x C    30.3800  -17.8500
            9   C1a C    31.5700  -17.1500
            10  C1x C    33.8800  -19.8800
            11  C1a C    35.2100  -18.9000
            12  C7a C    35.9800  -16.7300
            13  C1b C    33.8800  -15.8200
            14  O5a O    31.5000  -15.8200
            15  C1y C    30.3800  -20.5800
            16  C1y C    29.1900  -18.5500
            17  C8y C    36.6100  -15.6100
            18  O6a O    36.6100  -17.9200
            19  X   Cl   33.8800  -14.4200
            20  C1z C    29.1900  -19.8800
            21  C1x C    30.3800  -21.9100
            22  O1a O    28.0700  -17.8500
            23  C8x C    38.0100  -15.6100
            24  O2x O    36.1900  -14.2800
            25  C1z C    28.0700  -20.5800
            26  X   Cl   29.1900  -21.2100
            27  C1x C    29.1900  -22.6100
            28  C8x C    38.4300  -14.2800
            29  C8x C    37.3100  -13.4400
            30  C2y C    28.0700  -21.9100
            31  C2x C    26.8800  -19.8800
            32  C1a C    28.0000  -19.1800
            33  C2x C    26.8800  -22.6100
            34  C2x C    25.6900  -20.5800
            35  C5x C    25.6900  -21.9100
            36  O5x O    24.5000  -22.5400
BOND        39
            1     2   3 1
            2     2   4 1
            3     2   5 1 #Down
            4     2   6 1 #Up
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Up
            8     4  10 1
            9     4  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    6  14 2
            13    7  15 1
            14    8  16 1
            15   12  17 1
            16   12  18 2
            17   13  19 1
            18   15  20 1
            19   15  21 1
            20   16  22 1 #Up
            21   17  23 2
            22   17  24 1
            23   20  25 1
            24   20  26 1 #Down
            25   21  27 1
            26   23  28 1
            27   24  29 1
            28   25  30 1
            29   25  31 1
            30   25  32 1 #Up
            31   30  33 2
            32   31  34 2
            33   33  35 1
            34   35  36 2
            35    7  10 1
            36   16  20 1
            37   27  30 1
            38   28  29 2
            39   34  35 1
///
ENTRY       D03326                      Drug
NAME        Somatorelin acetate (JAN);
            GRF (TN)
REMARK      ATC code: V04CD05
            Chemical structure group: DG01168
EFFICACY    Diagnostic (pituitary function determination), Growth hormone releasing hormone receptor agonist
COMMENT     Hypothalamic hormone, growth hormone releasing hormone, GH-RH
TARGET      GHRHR [HSA:2692] [KO:K04584]
DBLINKS     PubChem: 17397476
///
ENTRY       D03327                      Drug
NAME        Porfimer sodium (JAN/USAN/INN);
            Photofrin II;
            Photofrin (TN)
REMARK      ATC code: L01XD01
            Product: D03327<US>
EFFICACY    Antineoplastic, Photosensitizer
  DISEASE   Esophageal cancer [DS:H00017]
            Barrett's esophagus [DS:H01901]
INTERACTION  
DBLINKS     CAS: 87806-31-3
            PubChem: 17397477
            NIKKAJI: J2.041.417K
///
ENTRY       D03328                      Drug
NAME        Carperitide (USAN/INN);
            Carperitide (genetical recombination) (JAN);
            Hanp (TN)
FORMULA     C127H203N45O39S3
EXACT_MASS  3078.4447
MOL_WEIGHT  3080.4438
SEQUENCE    Ser Leu Arg Arg Ser Ser Cys Phe Gly Gly Arg Met Asp Arg Ile Gly
            Ala Gln Ser Gly Leu Gly Cys Asn Ser Phe Arg Tyr
            (Disulfide bridge: 7-23)
  TYPE      Peptide
REMARK      Therapeutic category: 2179
            Product: D03328<JP>
EFFICACY    Vasodilator, Atrial natriuretic peptide receptor agonist
COMMENT     Recombinant of human alpha atrial natriuretic polypeptide (ANP) [HSA:4878]
TARGET      NPR1 [HSA:4881] [KO:K12323]
INTERACTION  
DBLINKS     CAS: 89213-87-6
            PubChem: 17397478
            NIKKAJI: J265.257I
///
ENTRY       D03329                      Drug
NAME        Diastase (JP18);
            Diastase (TN)
REMARK      Therapeutic category: 2331
            ATC code: A09AA01
            Chemical structure group: DG00109
            Product (DG00109): D03329<JP>
EFFICACY    Digestant (enzyme)
INTERACTION  
DBLINKS     CAS: 9000-92-4
            PubChem: 17397479
            NIKKAJI: J209.161E
///
ENTRY       D03330                      Drug
NAME        Kallidinogenase (JP18/INN);
            Cacelmin A (TN)
REMARK      Therapeutic category: 2491
            ATC code: C04AF01
            Product: D03330<JP>
EFFICACY    Vasodilator, Bradykinin releaser
COMMENT     Protein catabolic enzyme
            Kallidinogenase [EC:3.4.21.34] (splitting kinin, kallidin from kininogen (vasodilator) )
TARGET      KNG1 [HSA:3827] [KO:K03898]
INTERACTION  
DBLINKS     CAS: 9001-01-8
            PubChem: 17397480
            NIKKAJI: J247.644D
///
ENTRY       D03331                      Drug
NAME        Hemocoagulase (JAN);
            Reptilase S (TN)
SOURCE      Bothrops [TAX:8721]
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
REMARK      Therapeutic category: 3329
            Product: D03331<JP>
EFFICACY    Blood coagulation factor (enzyme), Hemostatic
COMMENT     Thrombin-like action
INTERACTION  
DBLINKS     CAS: 9001-13-2
            PubChem: 17397481
///
ENTRY       D03332                      Drug
NAME        Lysozyme hydrochloride (JP18);
            Mucozome (TN)
REMARK      Therapeutic category: 1319
            ATC code: D06BB07 J05AX02
            Chemical structure group: DG00409
            Product (DG00409): D03332<JP>
EFFICACY    Anti-inflammatory
COMMENT     See lysozyme [EC:3.2.1.17]
DBLINKS     CAS: 9066-59-5
            PubChem: 17397482
            NIKKAJI: J209.211E
///
ENTRY       D03333                      Drug
NAME        Saccharated pepsin (JP18);
            Saccharated pepsin (TN)
REMARK      ATC code: A09AA03
EFFICACY    Digestant (enzyme)
DBLINKS     CAS: 9001-75-6
            PubChem: 17397483
            NIKKAJI: J209.237I
///
ENTRY       D03335                      Drug
NAME        Hetastarch (USAN);
            Hydroxyethyl starch (USAN);
            Hydroxyethylated starch (JAN);
            Hydroxyethylstarch;
            Hespan (TN)
REMARK      Therapeutic category: 3319
            ATC code: B05AA07
            Product: D03335<JP/US>
EFFICACY    Plasma volume extender
INTERACTION  
DBLINKS     CAS: 9005-27-0
            PubChem: 17397485
///
ENTRY       D03336                      Drug
NAME        Sodium alginate (JAN/NF);
            Ascophyllum;
            Arcrane (TN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329 3326
            ATC code: A02BX13
            Chemical structure group: DG00028
            Product (DG00028): D03336<JP>
EFFICACY    Anti-ulcerative, Hemostatic (local), Pharmaceutic aid (suspending)
INTERACTION  
DBLINKS     CAS: 9005-38-3
            PubChem: 17397486
            ChEBI: 53311
            NIKKAJI: J1.310B
///
ENTRY       D03337                      Drug
NAME        Reviparin sodium (JAN);
            Clivarine (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      ATC code: B01AB08
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
COMMENT     Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 17397487
            NIKKAJI: J209.198D
///
ENTRY       D03338                      Drug
NAME        Calusterone (USAN/INN)
FORMULA     C21H32O2
EXACT_MASS  316.2402
MOL_WEIGHT  316.4776
EFFICACY    Antineoplastic
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 17021-26-0
            PubChem: 17397488
            LigandBox: D03338
            NIKKAJI: J9.069G
ATOM        23
            1   C1x C    15.0932  -15.4860
            2   C5x C    15.0932  -16.8474
            3   C2x C    16.2722  -17.5280
            4   C2y C    17.4511  -16.8474
            5   C1z C    17.4511  -15.4860
            6   C1x C    16.2722  -14.8053
            7   C1x C    18.6300  -17.5280
            8   C1y C    19.8089  -16.8474
            9   C1y C    19.8089  -15.4860
            10  C1y C    18.6300  -14.8053
            11  C1y C    20.9880  -14.8053
            12  C1z C    20.9880  -13.4440
            13  C1x C    19.8089  -12.7634
            14  C1x C    18.6300  -13.4440
            15  C1x C    23.3457  -14.8053
            16  C1x C    23.3457  -13.4440
            17  C1z C    22.1668  -12.7634
            18  C1a C    21.0150  -12.0828
            19  O1a O    22.1720  -11.4021
            20  O5x O    13.8726  -17.5524
            21  C1a C    17.4481  -14.0854
            22  C1a C    23.4733  -12.4040
            23  C1a C    21.0319  -17.5533
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25   17  22 1 #Down
            26    8  23 1 #Up
///
ENTRY       D03339                      Drug
NAME        Albumin tannate (JP18);
            Tannalbin (TN)
REMARK      Therapeutic category: 2312
            ATC code: A07XA01
            Product: D03339<JP>
EFFICACY    Antidiarrheal
COMMENT     Component of Albumin with Tannic acid [DR:D01959]
INTERACTION  
DBLINKS     CAS: 9006-52-4
            PubChem: 17397489
            NIKKAJI: J2.327.738G
///
ENTRY       D03340                      Drug
NAME        Cambendazole (USAN/INN);
            Camdan (TN)
FORMULA     C14H14N4O2S
EXACT_MASS  302.0837
MOL_WEIGHT  302.3516
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 26097-80-3
            PubChem: 17397490
            LigandBox: D03340
            NIKKAJI: J21.187G
ATOM        21
            1   C8y C    22.1900  -16.1700
            2   C8y C    23.5900  -16.1700
            3   N4x N    21.3500  -15.0500
            4   N5x N    21.3500  -17.2900
            5   C8x C    24.4300  -15.0500
            6   N5x N    24.4300  -17.2900
            7   C8y C    20.0200  -15.4700
            8   C8y C    20.0200  -16.8700
            9   S2x S    25.7600  -15.4700
            10  C8x C    25.7600  -16.8700
            11  C8x C    18.8300  -14.7700
            12  C8x C    18.8300  -17.5700
            13  C8y C    17.5700  -15.4700
            14  C8x C    17.5700  -16.8700
            15  N1b N    16.3800  -14.7700
            16  C7a C    15.1900  -15.4700
            17  O7a O    13.9300  -14.7700
            18  O6a O    15.1900  -16.8700
            19  C1c C    12.7400  -15.4700
            20  C1a C    11.4800  -14.7700
            21  C1a C    12.7400  -16.8700
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 2
            13   12  14 2
            14    7   8 2
            15    9  10 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D03341                      Drug
NAME        Urokinase (JP18/USAN/INN);
            Abbokinase (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01701  Urokinase-type plasminogen activator
REMARK      Therapeutic category: 3954
            ATC code: B01AD04
            Chemical structure group: DG00162
            Product (DG00162): D03341<JP>
EFFICACY    Thrombolytic, Fibrinolytic, Urokinase plasminogen activator (u-PA)
COMMENT     urokinase plasminogen activator (u-PA) [HSA:5328] [KO:K01348] [EC:3.4.21.73]
INTERACTION  
DBLINKS     CAS: 9039-53-6
            PubChem: 17397491
///
ENTRY       D03342                      Drug
NAME        Camiglibose (USAN)
FORMULA     (C13H25NO9)2. 3H2O
EXACT_MASS  732.3376
MOL_WEIGHT  732.7236
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
EFFICACY    Antidiabetic
TARGET      SI [HSA:6476] [KO:K01203]
INTERACTION  
DBLINKS     CAS: 132438-21-2
            PubChem: 17397492
            LigandBox: D03342
ATOM        49
            1   O0  O    17.7238   -7.6692
            2   C1y C     8.1200   -9.4500
            3   C1y C     8.1200  -10.8500
            4   C1y C     9.3100  -11.5500
            5   C1y C    10.5000  -10.8500
            6   C1y C    10.5000   -9.4500
            7   O2x O     9.3100   -8.7500
            8   O2a O    11.7600   -8.6800
            9   O1a O    11.7600  -11.5500
            10  O1a O     6.8600  -11.5500
            11  O1a O     9.3100  -12.8800
            12  C1b C     6.8600   -8.7500
            13  C1a C    12.9500   -9.3800
            14  N1y N     6.8600   -7.3500
            15  C1x C     8.1200   -6.6500
            16  C1y C     8.1200   -5.2500
            17  C1y C     6.9300   -4.5500
            18  C1y C     5.6700   -5.2500
            19  C1y C     5.6700   -6.6500
            20  O1a O     9.3100   -4.5500
            21  O1a O     4.4100   -4.5500
            22  O1a O     6.9300   -3.1500
            23  C1b C     4.4800   -7.3500
            24  O1a O     3.2200   -6.6500
            25  O0  O    17.7238   -7.6692
            26  O0  O    17.7238   -7.6692
            27  C1y C     8.1200   -9.4500
            28  C1y C     8.1200  -10.8500
            29  C1y C     9.3100  -11.5500
            30  C1y C    10.5000  -10.8500
            31  C1y C    10.5000   -9.4500
            32  O2x O     9.3100   -8.7500
            33  O2a O    11.7600   -8.6800
            34  C1a C    12.9500   -9.3800
            35  O1a O    11.7600  -11.5500
            36  O1a O     9.3100  -12.8800
            37  O1a O     6.8600  -11.5500
            38  C1b C     6.8600   -8.7500
            39  N1y N     6.8600   -7.3500
            40  C1x C     8.1200   -6.6500
            41  C1y C     8.1200   -5.2500
            42  C1y C     6.9300   -4.5500
            43  C1y C     5.6700   -5.2500
            44  C1y C     5.6700   -6.6500
            45  C1b C     4.4800   -7.3500
            46  O1a O     3.2200   -6.6500
            47  O1a O     4.4100   -4.5500
            48  O1a O     6.9300   -3.1500
            49  O1a O     9.3100   -4.5500
BOND        48
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     6   8 1 #Down
            8     5   9 1 #Down
            9     3  10 1 #Down
            10    4  11 1 #Up
            11    2  12 1 #Up
            12    8  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   16  20 1 #Up
            21   18  21 1 #Up
            22   17  22 1 #Down
            23   19  23 1 #Down
            24   23  24 1
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   27  32 1
            31   31  33 1 #Down
            32   30  35 1 #Down
            33   28  37 1 #Down
            34   29  36 1 #Up
            35   27  38 1 #Up
            36   33  34 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   39  44 1
            44   41  49 1 #Up
            45   43  47 1 #Up
            46   42  48 1 #Down
            47   44  45 1 #Down
            48   45  46 1
BRACKET     1    15.5400   -8.6800   15.5400   -6.7200
            1    18.2000   -6.7200   18.2000   -8.6800
            1  3
  ORIGINAL  1    1
  REPEAT    1   25  26
            2     2.1000  -13.3700    2.1000   -2.3100
            2    14.4200   -2.3100   14.4200  -13.3700
            2  2
  ORIGINAL  2    2   3   4   5   6   7   8  13   9  11  10  12  14  15  16  17
            2   18  19  23  24  21  22  20
  REPEAT    2   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            2   43  44  45  46  47  48  49
///
ENTRY       D03343                      Drug
NAME        Dextran sulfate sodium sulfur 5 (JP18);
            Dextran sulfate sodium sulfur 18 (JP18);
            MDS (TN)
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 2189
            ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
EFFICACY    Antidyslipidemia (hypertriglyceridemic), Lipoprotein lipase (LPL) activator
TARGET      LPL [HSA:4023] [KO:K01059]
            LIPC [HSA:3990] [KO:K22283]
INTERACTION  
DBLINKS     PubChem: 17397493
///
ENTRY       D03344                      Drug
NAME        Silver protein (JP18);
            Silver protein, mild;
            Silver protein (TN)
EFFICACY    Antibacterial, Anti-inflammatory, Astringent
DBLINKS     CAS: 9015-51-4
            PubChem: 17397494
///
ENTRY       D03345                      Drug
NAME        beta-Galactosidase (Aspergillus) (JP18);
            Oryzatym (TN)
REMARK      Therapeutic category: 2331 2339
            Product: D03345<JP>
EFFICACY    Digestant adjunct (enzyme)
COMMENT     beta-galactosidase [EC:3.2.1.23]
DBLINKS     CAS: 9031-11-2
            PubChem: 17397495
            NIKKAJI: J388.992K
///
ENTRY       D03346                      Drug
NAME        beta-Galactosidase (Penicillium) (JP18)
REMARK      Therapeutic category: 2339
            Product: D03346<JP>
EFFICACY    Digestant adjunct (enzyme)
COMMENT     beta-galactosidase [EC:3.2.1.23]
DBLINKS     CAS: 9031-11-2
            PubChem: 17397496
            NIKKAJI: J388.992K
///
ENTRY       D03347                      Drug
NAME        Candicidin (USAN/INN);
            Vanobid (TN)
SOURCE      Streptomyces griseus IMRU 3570
REMARK      ATC code: G01AA04
EFFICACY    Antifungal
COMMENT     Polyene
DBLINKS     CAS: 1403-17-4
            PubChem: 17397497
            ChEBI: 354984
///
ENTRY       D03348                      Drug
NAME        Lactase (USP);
            Tilactase (JAN/INN);
            Millact (TN)
REMARK      ATC code: A09AA04
EFFICACY    Digestant adjunct (enzyme)
COMMENT     beta-galactosidase [EC:3.2.1.23]
DBLINKS     CAS: 9031-11-2
            PubChem: 17397498
            NIKKAJI: J388.992K
///
ENTRY       D03349                      Drug
NAME        Candoxatrilat (USAN/INN)
FORMULA     C20H33NO7
EXACT_MASS  399.2257
MOL_WEIGHT  399.4785
EFFICACY    Antihypertensive, Neprilysin inhibitor
TARGET      MME (CD10) [HSA:4311] [KO:K01389]
DBLINKS     CAS: 123122-54-3
            PubChem: 17397499
            ChEBI: 3354
            LigandBox: D03349
            NIKKAJI: J384.296G
ATOM        28
            1   C1z C    28.2307  -14.7800
            2   C1x C    29.3701  -13.9670
            3   C1x C    28.9450  -12.6291
            4   C1x C    27.5415  -12.6211
            5   C1x C    27.1036  -13.9505
            6   O2a O    24.6054  -12.6625
            7   C1b C    25.8139  -13.3684
            8   C1c C    25.8068  -14.7678
            9   C1b C    27.0152  -15.4737
            10  C6a C    24.5912  -15.4615
            11  O6a O    23.3829  -14.7556
            12  O6a O    24.5842  -16.8610
            13  C5a C    29.4392  -15.4859
            14  N1b N    30.6546  -14.7923
            15  O5a O    29.5020  -16.8854
            16  C1y C    31.8630  -15.4981
            17  C1x C    31.8498  -16.8971
            18  C1x C    33.0583  -17.6032
            19  C1y C    34.2738  -16.9095
            20  C1x C    34.2809  -15.5100
            21  C1x C    33.0723  -14.8041
            22  C6a C    35.4822  -17.6154
            23  C1b C    23.4129  -13.3435
            24  C1b C    22.1917  -12.6304
            25  O2a O    20.9878  -13.3172
            26  C1a C    19.7810  -12.6121
            27  O6a O    36.6935  -16.9243
            28  O6a O    35.4747  -19.0402
BOND        29
            1     4   5 1
            2    16  14 1 #Up
            3     6   7 1
            4     5   1 1
            5     8   7 1 #Down
            6     8   9 1
            7    16  17 1
            8    17  18 1
            9    18  19 1
            10   19  20 1
            11   20  21 1
            12   21  16 1
            13    1   2 1
            14   19  22 1 #Up
            15    8  10 1
            16   10  11 1
            17    2   3 1
            18   10  12 2
            19    9   1 1
            20    1  13 1
            21    3   4 1
            22   13  14 1
            23   13  15 2
            24    6  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 1
            29   22  28 2
///
ENTRY       D03350                      Drug
NAME        Canertinib dihydrochloride (USAN)
FORMULA     C24H25ClFN5O3. 2HCl
EXACT_MASS  557.1164
MOL_WEIGHT  558.8603
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of epithelial tumors
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB3 (HER3) [HSA:2065] [KO:K05084]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
INTERACTION  
DBLINKS     CAS: 289499-45-2
            PubChem: 17397500
            LigandBox: D03350
ATOM        36
            1   C8x C    11.9862  -10.9580
            2   N5x N    11.9862  -12.3569
            3   C8y C    13.1977  -13.0564
            4   C8y C    14.4092  -12.3569
            5   C8y C    14.4092  -10.9580
            6   N5x N    13.1977  -10.2586
            7   C8x C    15.6207  -13.0564
            8   C8y C    16.8322  -12.3569
            9   C8y C    16.8322  -10.9580
            10  C8x C    15.6207  -10.2586
            11  N1b N    13.1977  -14.4554
            12  O2a O    18.0464   -9.9070
            13  C1b C    19.2598  -10.6076
            14  N1b N    18.0464  -13.4079
            15  C5a C    19.2598  -12.7073
            16  C2b C    20.4720  -13.4064
            17  C2a C    21.6836  -12.7069
            18  C8y C    14.4099  -15.1552
            19  C8x C    14.4099  -16.5537
            20  C8y C    15.6214  -17.2532
            21  C8y C    16.8328  -16.5537
            22  C8x C    16.8328  -15.1552
            23  C8x C    15.6214  -14.4558
            24  X   F    18.0466  -17.2544
            25  X   Cl   15.6214  -18.6579
            26  C1b C    20.4509   -9.9204
            27  C1b C    21.6633  -10.6209
            28  N1y N    22.8427   -9.9404
            29  C1x C    24.0376  -10.6310
            30  C1x C    25.2503   -9.9315
            31  O2x O    25.2509   -8.5315
            32  C1x C    24.0560   -7.8409
            33  C1x C    22.8432   -8.5404
            34  O5a O    19.2593  -11.3400
            35  X   Cl   27.1600  -14.9800
            36  X   Cl   27.1600  -14.9800
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   11  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   20  25 1
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   28  33 1
            37   15  34 2
BRACKET     1    25.5500  -15.8200   25.5500  -14.0000
            1    28.0700  -14.0000   28.0700  -15.8200
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D03351                      Drug
NAME        Canfosfamide hydrochloride (USAN);
            Telcyta (TN)
FORMULA     C26H40Cl4N5O10PS. HCl
EXACT_MASS  821.0754
MOL_WEIGHT  823.935
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 439943-59-6
            PubChem: 47205829
            LigandBox: D03351
ATOM        48
            1   C1c C    17.9703  -13.8819
            2   C8y C    19.1667  -13.1909
            3   C6a C    16.7320  -13.1671
            4   O6a O    15.5311  -13.8607
            5   O6a O     8.3912  -18.3901
            6   C6a C     9.5886  -17.6987
            7   C1c C    10.7864  -18.3901
            8   C1b C    11.9838  -17.6987
            9   C1b C    13.1814  -18.3901
            10  C5a C    14.3790  -17.6987
            11  N1b N    15.5765  -18.3901
            12  C1c C    16.7740  -17.6987
            13  C1b C    17.9716  -18.3901
            14  S4a S    19.1691  -17.6987
            15  C1b C    20.3667  -18.3901
            16  C1b C    21.5642  -17.6987
            17  O2b O    22.7616  -18.3901
            18  O6a O     9.5886  -16.3160
            19  N1a N    10.7864  -19.7726
            20  O5a O    14.3790  -16.3161
            21  C5a C    16.7735  -15.9748
            22  O5a O    15.5433  -15.2650
            23  N1b N    17.9703  -15.2831
            24  C8x C    20.3475  -13.8722
            25  C8x C    21.5608  -13.1714
            26  C8x C    21.5605  -11.7701
            27  C8x C    20.3797  -11.0887
            28  C8x C    19.1664  -11.7896
            29  O6a O    16.7320  -11.7710
            30  P1a P    24.0011  -17.6750
            31  O3c O    20.1598  -16.7078
            32  O3c O    18.1782  -16.7078
            33  N1c N    25.2146  -16.9744
            34  N1c N    24.6845  -18.8602
            35  O3b O    23.2847  -16.4327
            36  C1b C    26.0697  -18.8608
            37  C1b C    23.9850  -20.0704
            38  C1b C    26.7640  -20.0643
            39  X   Cl   28.1713  -20.0650
            40  C1b C    22.5671  -20.0701
            41  X   Cl   21.8797  -21.2595
            42  C1b C    26.4306  -17.6765
            43  C1b C    27.6448  -16.9754
            44  C1b C    25.2144  -15.5544
            45  X   Cl   28.8244  -17.6565
            46  C1b C    26.4388  -14.8472
            47  X   Cl   26.4386  -13.4525
            48  X   Cl   10.3759  -13.5225
BOND        47
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16    6  18 2
            17    7  19 1 #Down
            18   10  20 2
            19   12  21 1 #Down
            20   21  22 2
            21   21  23 1
            22    1  23 1 #Up
            23    2  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28    2  28 1
            29    3  29 2
            30   17  30 1
            31   14  31 2
            32   14  32 2
            33   30  33 1
            34   30  34 1
            35   30  35 2
            36   34  36 1
            37   34  37 1
            38   36  38 1
            39   38  39 1
            40   37  40 1
            41   40  41 1
            42   33  42 1
            43   42  43 1
            44   33  44 1
            45   43  45 1
            46   44  46 1
            47   46  47 1
///
ENTRY       D03352                      Drug
NAME        Batroxobin (JAN/INN);
            Defibrase (TN)
SOURCE      Bothrops atrox [TAX:8725]
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
REMARK      Therapeutic category: 3959
            ATC code: B02BX03
            Product: D03352<JP>
EFFICACY    Antithrombotic
COMMENT     thrombin-like proteolytic enzyme
INTERACTION  
DBLINKS     CAS: 9039-61-6
            PubChem: 17397501
            NIKKAJI: J434.750A
///
ENTRY       D03353                      Drug
NAME        Dalteparin sodium (JAN/USP/INN);
            Ardeparin sodium;
            Fragmin (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 3334
            ATC code: B01AB04
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
  DISEASE   Deep vein thrombosis [DS:H01723]
COMMENT     Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 17397502
            NIKKAJI: J209.198D
///
ENTRY       D03354                      Drug
NAME        Hyaluronate sodium (USAN);
            Purified sodium hyaluronate (JP18);
            Sodium hyaluronate (JAN);
            Legend (TN)
FORMULA     (C14H20NO11. Na)n
REMARK      Therapeutic category: 1319 3999
            ATC code: D03AX05 M09AX01 R01AX09 S01KA01
            Chemical structure group: DG00380
            Product (DG00380): D03354<JP>
            Product (mixture): D07632<JP>
EFFICACY    Joint function improving agent, Keratoconjunctival protection, Ophthalmic surgery adjunct
DBLINKS     CAS: 9067-32-7
            PubChem: 17397503
            NIKKAJI: J209.199B
///
ENTRY       D03355                      Drug
NAME        Gadoterate meglumine (USAN);
            Meglumine gadoterate (JAN);
            Meglumine gadopentate;
            Dotarem (TN);
            Magnescope (TN)
FORMULA     C16H25N4O8. C7H17NO5. Gd
EXACT_MASS  754.202
MOL_WEIGHT  753.8553
REMARK      Therapeutic category: 7290
            ATC code: V08CA02
            Chemical structure group: DG01183
            Product (DG01183): D03355<JP/US>
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     Contrast medium for MRI
DBLINKS     CAS: 92943-93-6
            PubChem: 17397504
            ChEBI: 73727
            LigandBox: D03355
ATOM        42
            1   O6a O    14.7000  -19.6000 #-
            2   C6a C    15.4000  -20.8600
            3   C1b C    16.8000  -20.8600
            4   N1y N    17.5000  -19.6000
            5   C1b C    21.0000  -20.8600
            6   C6a C    22.4000  -20.8600
            7   O6a O    23.1000  -19.6700
            8   N1y N    20.3000  -19.6700
            9   N1y N    17.5000  -16.8000
            10  C1b C    16.8000  -15.6100
            11  C6a C    15.4000  -15.6100
            12  O6a O    14.7000  -16.8000 #-
            13  O6a O    23.1000  -16.8000 #-
            14  C6a C    22.4000  -15.6100
            15  C1b C    21.0000  -15.6100
            16  N1y N    20.3000  -16.8000
            17  C1x C    21.4900  -18.9700
            18  C1x C    21.4900  -17.5700
            19  C1x C    18.2000  -20.8600
            20  C1x C    19.6000  -20.8600
            21  C1x C    16.2400  -17.5000
            22  C1x C    16.2400  -18.9000
            23  C1x C    19.6000  -15.6100
            24  C1x C    18.2000  -15.6100
            25  O6a O    23.1000  -14.4200
            26  O6a O    23.1000  -22.0500
            27  O6a O    14.7000  -22.0500
            28  O6a O    14.7000  -14.4200
            29  Z   Gd   26.4600  -18.4800 #3+
            30  C1a C    33.8100  -18.6900
            31  N1b N    35.0224  -17.9900
            32  C1b C    36.2349  -18.6900
            33  C1c C    37.4473  -17.9900
            34  C1c C    38.6597  -18.6900
            35  C1c C    39.8722  -17.9900
            36  C1c C    41.0846  -18.6900
            37  C1b C    42.2970  -17.9900
            38  O1a O    37.4473  -16.5900
            39  O1a O    38.6597  -20.0899
            40  O1a O    39.8722  -16.5903
            41  O1a O    41.0846  -20.0900
            42  O1a O    43.4966  -18.6827
BOND        40
            1    15  16 1
            2     3   4 1
            3     8  17 1
            4    17  18 1
            5    18  16 1
            6     1   2 1
            7     4  19 1
            8    19  20 1
            9    20   8 1
            10    9  10 1
            11   10  11 1
            12   21  22 1
            13   22   4 1
            14    9  21 1
            15   11  12 1
            16    2   3 1
            17   16  23 1
            18   23  24 1
            19   24   9 1
            20    5   6 1
            21   14  25 2
            22    6   7 1
            23    6  26 2
            24    8   5 1
            25    2  27 2
            26   13  14 1
            27   11  28 2
            28   14  15 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   33  38 1 #Down
            37   34  39 1 #Down
            38   35  40 1 #Down
            39   36  41 1 #Up
            40   37  42 1
///
ENTRY       D03356                      Drug
NAME        Serrapeptase (JAN);
            Irzaim (TN)
SOURCE      Serratia sp. E-15 [TAX:617]
EFFICACY    Antiasthmatic, Anti-inflammatory (enzyme), Expectorant
COMMENT     proteinase
DBLINKS     CAS: 95077-02-4
            PubChem: 17397505
///
ENTRY       D03357                      Drug
NAME        Interferon gamma-1a (genetical recombination) (JAN);
            Interferon gamma-1a;
            Biogamma (TN)
FORMULA     C761H1206N214O225S6
EXACT_MASS  17134.783
MOL_WEIGHT  17145.4071
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Therapeutic category: 6399
            ATC code: L03AB03
            Chemical structure group: DG00737
            Product (DG00737): D00747<US> D03357<JP>
EFFICACY    Antineoplastic, Immunomodulator, Biological response modifier
TARGET      IFNGR1 (CD119) [HSA:3459] [KO:K05132]
            IFNGR2 [HSA:3460] [KO:K05133]
INTERACTION  
DBLINKS     CAS: 98059-18-8
            PubChem: 17397506
///
ENTRY       D03358                      Drug
NAME        Teriparatide acetate (JAN);
            Human PHT (TN)
FORMULA     C181H291N55O51S2. (C2H4O2)5
EXACT_MASS  4415.2366
MOL_WEIGHT  4417.9749
SEQUENCE    Ser Val Ser Glu Ile Gln Leu Met His Asn Leu Gly Lys His Leu Asn
            Ser Met Glu Arg Val Glu Trp Leu Arg Lys Lys Leu Gln Asp Val His
            Asn Phe-OH
  TYPE      Peptide
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 2439 7223
            ATC code: H05AA02
            Chemical structure group: DG00512
            Product (DG00512): D06078<JP/US> D03358<JP>
EFFICACY    Diagnostic (parathyroid function), Osteoporosis agent, Parathyroid hormone receptor agonist
TARGET      PTH1R [HSA:5745] [KO:K04585]
INTERACTION  
DBLINKS     PubChem: 17397507
///
ENTRY       D03359                      Drug
NAME        Cangrelor (USAN/INN)
FORMULA     C17H25Cl2F3N5O12P3S2
EXACT_MASS  774.9483
MOL_WEIGHT  776.3592
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01809  P2Y12 receptor antagonist
REMARK      ATC code: B01AC25
            Chemical structure group: DG01294
            Product (DG01294): D03361<US>
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
TARGET      P2RY12 [HSA:64805] [KO:K04298]
INTERACTION  
DBLINKS     CAS: 163706-06-7
            PubChem: 17397508
            ChEBI: 90841
            LigandBox: D03359
ATOM        44
            1   C8y C    16.3800  -17.5000
            2   N5x N    16.3800  -18.9000
            3   C8y C    17.5700  -19.6000
            4   C8y C    18.8300  -18.9000
            5   C8y C    18.8300  -17.5000
            6   N5x N    17.5700  -16.8000
            7   N5x N    20.1600  -19.3200
            8   C8x C    20.9300  -18.2000
            9   N4y N    20.1600  -17.0800
            10  S2a S    15.1900  -16.8000
            11  C1b C    14.0000  -17.5000
            12  C1b C    12.8100  -16.8000
            13  C1d C    11.6200  -17.5000
            14  N1b N    17.5700  -21.0000
            15  C1b C    16.3800  -21.7000
            16  C1y C    20.6500  -15.7500
            17  O2x O    21.9800  -15.3300
            18  C1y C    21.9800  -13.9300
            19  C1y C    20.6500  -13.4400
            20  C1y C    19.8100  -14.5600
            21  O1a O    18.4100  -14.5600
            22  O1a O    20.2300  -12.1100
            23  P1b P    25.5500  -13.2300
            24  O2b O    24.3600  -13.9300
            25  C1b C    23.1700  -13.2300
            26  C1b C    15.1900  -21.0000
            27  S2a S    14.0000  -21.7000
            28  C1a C    12.8100  -21.0000
            29  X   F    10.4300  -18.2000
            30  X   F    10.9200  -16.3100
            31  X   F    12.3200  -18.6900
            32  O2c O    26.7400  -13.9300
            33  P1b P    27.9300  -13.2300
            34  C1d C    29.1200  -13.9300
            35  P1b P    30.3100  -13.2300
            36  O1c O    31.5700  -13.9300
            37  O1c O    25.5500  -11.8300
            38  O1c O    25.5500  -14.6300
            39  O1c O    27.9300  -11.8300
            40  O1c O    27.9300  -14.6300
            41  X   Cl   29.1200  -15.3300
            42  X   Cl   29.1200  -12.5300
            43  O1c O    30.3100  -11.8300
            44  O1c O    30.3100  -14.6300
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  14 1
            16   15  14 1
            17   16   9 1 #Up
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   20  21 1 #Down
            24   19  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   18  25 1 #Up
            28   15  26 1
            29   26  27 1
            30   27  28 1
            31   13  29 1
            32   13  30 1
            33   13  31 1
            34   23  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   23  37 1
            40   23  38 2
            41   33  39 1
            42   33  40 2
            43   34  41 1
            44   34  42 1
            45   35  43 1
            46   35  44 2
///
ENTRY       D03360                      Drug
NAME        Diphenhydramine laurylsulfate (JAN);
            Vena (TN)
FORMULA     C12H26O4S. C17H21NO
EXACT_MASS  521.3175
MOL_WEIGHT  521.7522
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 2642
            ATC code: D04AA32 R06AA02
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     PubChem: 17397509
            LigandBox: D03360
ATOM        36
            1   C1c C    20.7534  -18.7629
            2   C8y C    19.5421  -19.4675
            3   C8y C    21.9707  -19.4675
            4   O2a O    20.7593  -17.3651
            5   C8x C    19.5421  -20.8712
            6   C8x C    18.3306  -18.7629
            7   C8x C    21.9650  -20.8712
            8   C8x C    23.1762  -18.7629
            9   C1b C    21.9707  -16.6604
            10  C8x C    18.3306  -21.5641
            11  C8x C    17.1133  -19.4675
            12  C8x C    23.1762  -21.5641
            13  C8x C    24.3935  -19.4675
            14  C8x C    17.1133  -20.8712
            15  C8x C    24.3876  -20.8712
            16  C1b C    23.2072  -17.3717
            17  N1c N    24.4042  -16.6780
            18  C1a C    25.5940  -17.3624
            19  C1a C    24.4020  -15.2685
            20  C1b C    43.4700  -19.3900
            21  C1b C    42.2800  -20.0900
            22  C1b C    41.0900  -19.3900
            23  C1b C    39.8300  -20.0900
            24  C1b C    38.6400  -19.3900
            25  C1b C    37.4500  -20.0900
            26  C1b C    36.2600  -19.3900
            27  C1b C    35.0700  -20.0900
            28  C1b C    33.8100  -19.3900
            29  C1b C    32.6200  -20.0900
            30  C1b C    31.4300  -19.3900
            31  O2a O    30.2400  -20.0900
            32  C1a C    44.7300  -20.0900
            33  S4a S    28.8400  -20.0900
            34  O1d O    27.4400  -20.0900
            35  O1d O    28.8400  -18.6900
            36  O1d O    28.8400  -21.4900
BOND        36
            1     5  10 2
            2     6  11 1
            3     7  12 1
            4     8  13 2
            5    10  14 1
            6    12  15 2
            7    11  14 2
            8    13  15 1
            9     1   2 1
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 2
            14    3   7 2
            15    3   8 1
            16    4   9 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   20  32 1
            33   31  33 1
            34   33  34 1
            35   33  35 2
            36   33  36 2
///
ENTRY       D03361                      Drug
NAME        Cangrelor tetrasodium (USAN);
            Kengreal (TN)
FORMULA     C17H21Cl2F3N5O12P3S2. 4Na
EXACT_MASS  862.8761
MOL_WEIGHT  864.2865
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01809  P2Y12 receptor antagonist
REMARK      ATC code: B01AC25
            Chemical structure group: DG01294
            Product (DG01294): D03361<US>
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
  DISEASE   Myocardial infarction [DS:H01730]
TARGET      P2RY12 [HSA:64805] [KO:K04298]
INTERACTION  
DBLINKS     CAS: 163706-36-3
            PubChem: 17397510
            ChEBI: 90836
            LigandBox: D03361
ATOM        48
            1   Z   Na   24.2900  -23.1000 #+
            2   C8y C    12.3200  -22.2600
            3   N5x N    12.3200  -23.6600
            4   C8y C    13.5100  -24.3600
            5   C8y C    14.7700  -23.6600
            6   C8y C    14.7700  -22.2600
            7   N5x N    13.5100  -21.5600
            8   N5x N    16.1000  -24.0800
            9   C8x C    16.8700  -22.9600
            10  N4y N    16.1000  -21.8400
            11  S2a S    11.1300  -21.5600
            12  C1b C     9.9400  -22.2600
            13  C1b C     8.7500  -21.5600
            14  C1d C     7.5600  -22.2600
            15  N1b N    13.5100  -25.7600
            16  C1b C    12.3200  -26.4600
            17  C1y C    16.5900  -20.5100
            18  O2x O    17.9200  -20.0900
            19  C1y C    17.9200  -18.6900
            20  C1y C    16.5900  -18.2000
            21  C1y C    15.7500  -19.3200
            22  O1a O    14.3500  -19.3200
            23  O1a O    16.1700  -16.8700
            24  P1b P    21.5600  -17.9900
            25  O2b O    20.3000  -18.6900
            26  C1b C    19.1100  -17.9900
            27  C1b C    11.1300  -25.7600
            28  S2a S     9.9400  -26.4600
            29  C1a C     8.7500  -25.7600
            30  X   F     6.3700  -22.9600
            31  X   F     6.8600  -21.0700
            32  X   F     8.2600  -23.4500
            33  O2c O    22.7500  -18.6900
            34  P1b P    23.9400  -17.9900
            35  C1d C    25.1300  -18.6900
            36  P1b P    26.3200  -17.9900
            37  O1c O    27.5800  -18.6900 #-
            38  O1c O    21.5600  -16.5900 #-
            39  O1c O    21.5600  -19.3900
            40  O1c O    23.9400  -16.5900 #-
            41  O1c O    23.9400  -19.3900
            42  X   Cl   25.1300  -20.0900
            43  X   Cl   25.1300  -17.2900
            44  O1c O    26.3200  -16.5900 #-
            45  O1c O    26.3200  -19.3900
            46  Z   Na   24.2900  -23.1000 #+
            47  Z   Na   24.2900  -23.1000 #+
            48  Z   Na   24.2900  -23.1000 #+
BOND        46
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    4  15 1
            16   16  15 1
            17   17  10 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   21  22 1 #Down
            24   20  23 1 #Down
            25   24  25 1
            26   25  26 1
            27   19  26 1 #Up
            28   16  27 1
            29   27  28 1
            30   28  29 1
            31   14  30 1
            32   14  31 1
            33   14  32 1
            34   24  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   24  38 1
            40   24  39 2
            41   34  40 1
            42   34  41 2
            43   35  42 1
            44   35  43 1
            45   36  44 1
            46   36  45 2
BRACKET     1    23.3100  -23.8700   23.3100  -22.1900
            1    25.9000  -22.1900   25.9000  -23.8700
            1  4
  ORIGINAL  1    1
  REPEAT    1   46  47  48
///
ENTRY       D03362                      Drug
NAME        Trafermin (USAN/INN);
            Trafermin (genetical recombination) (JAN);
            Fiblast (TN)
FORMULA     C764H1201N217O219S6
EXACT_MASS  17111.7836
MOL_WEIGHT  17122.4232
REMARK      Therapeutic category: 1329 2699 2790
            ATC code: D03AX15
            Product: D03362<JP>
EFFICACY    Anti-ulcerative (skin), Periodontal guided tissue regeneraion agent, Stroke treatment
COMMENT     Fibroblast growth factor
DBLINKS     CAS: 131094-16-1
            PubChem: 17397511
            NIKKAJI: J2.194.593E
///
ENTRY       D03363                      Drug
NAME        Canrenone (USAN)
FORMULA     C22H28O3
EXACT_MASS  340.2038
MOL_WEIGHT  340.4559
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
             DG01885  Potassium-sparing diuretic
REMARK      ATC code: C03DA03
EFFICACY    Diuretic, Aldosterone antagonist
COMMENT     Spironolactone derivative
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 976-71-6
            PubChem: 17397512
            LigandBox: D03363
            NIKKAJI: J7.205B
ATOM        25
            1   C1z C    26.1100  -21.4200
            2   C1z C    24.8500  -22.1200
            3   C1x C    27.2300  -22.1200
            4   O7x O    27.2300  -20.6500
            5   C1x C    24.9900  -20.6500
            6   C1y C    24.8500  -23.4500
            7   C1x C    23.7300  -21.4200
            8   C1a C    24.2200  -20.5800
            9   C1x C    27.2300  -23.4500
            10  C7x C    26.8100  -19.3200
            11  C1x C    25.4100  -19.3200
            12  C1y C    23.7300  -24.1500
            13  C1x C    22.5400  -22.1200
            14  O6a O    27.5800  -18.2700
            15  C1y C    22.5400  -23.4500
            16  C2x C    23.7300  -25.5500
            17  C1z C    21.3500  -24.1500
            18  C2x C    22.5400  -26.1800
            19  C2y C    21.3500  -25.4800
            20  C1x C    20.1600  -23.4500
            21  C1a C    21.3500  -22.7500
            22  C2x C    20.1600  -26.1800
            23  C1x C    18.9700  -24.1500
            24  C5x C    18.9700  -25.4800
            25  O5x O    17.7800  -26.1800
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 2
            25    6   9 1
            26   10  11 1
            27   13  15 1
            28   18  19 1
            29   23  24 1
///
ENTRY       D03364                      Drug
NAME        Cantuzumab mertansine (USAN)
FORMULA     C35H46CIN3O10S
EXACT_MASS  839.1949
MOL_WEIGHT  839.734
EFFICACY    Antineoplastic, Antimitotic
COMMENT     Antibody-drug conjugate
            See bMertansine [CPD:C20259]
TARGET      CA242
DBLINKS     CAS: 400010-39-1
            PubChem: 17397513
///
ENTRY       D03365                      Drug
NAME        Nicotine (USP);
            Habitrol (TN)
FORMULA     C10H14N2
EXACT_MASS  162.1157
MOL_WEIGHT  162.2316
CLASS       Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Same as: C00745
            Therapeutic category: 7990
            ATC code: N07BA01
            Chemical structure group: DG00994
            Product (DG00994): D03365<JP/US>
EFFICACY    Smoking cessation adjunct
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 54-11-5
            PubChem: 17397514
            ChEBI: 17688
            PDB-CCD: NCT
            LigandBox: D03365
            NIKKAJI: J9.266E
ATOM        12
            1   C8x C    29.1341  -17.6496
            2   C8x C    29.1341  -19.0503
            3   N5x N    30.3471  -19.7507
            4   C8x C    31.5602  -19.0503
            5   C8y C    31.5602  -17.6496
            6   C8x C    30.3471  -16.9493
            7   C1y C    32.7920  -16.9383
            8   C1x C    34.1270  -17.3204
            9   C1x C    34.9074  -16.1695
            10  C1x C    34.0540  -15.0718
            11  N1y N    32.7463  -15.5441
            12  C1a C    31.5702  -14.7465
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   11  12 1
///
ENTRY       D03366                      Drug
NAME        Egualen sodium hydrate (JAN);
            Egualen sodium;
            Azuloxa (TN)
FORMULA     (C15H17O3S. Na)3. H2O
EXACT_MASS  918.2494
MOL_WEIGHT  919.0606
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2323
            Product: D03366<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 97683-31-3
            PubChem: 17397515
            LigandBox: D03366
            NIKKAJI: J227.832D
ATOM        61
            1   O0  O    38.4222  -15.5262
            2   C8x C    28.9800  -18.2000
            3   C8y C    28.1400  -17.0800
            4   C8y C    28.4900  -15.6800
            5   C8x C    29.7500  -15.1200
            6   C8x C    30.3800  -18.2000
            7   C8y C    31.0100  -15.7500
            8   C8x C    31.3600  -17.1500
            9   C8y C    27.3000  -14.9800
            10  C8x C    26.2500  -15.8200
            11  C8y C    26.7400  -17.0800
            12  C1c C    32.2700  -14.9800
            13  C1a C    33.4600  -15.6800
            14  C1b C    25.9700  -18.2000
            15  C1a C    24.5700  -18.2000
            16  S4a S    27.3000  -13.5800
            17  O1d O    27.3000  -12.1800 #-
            18  O1d O    25.9000  -13.5800
            19  O1d O    28.7000  -13.5800
            20  C1a C    32.2700  -13.6500
            21  Z   Na   28.9800  -12.2500 #+
            22  C8x C    28.9800  -18.2000
            23  C8x C    30.3800  -18.2000
            24  C8x C    31.3600  -17.1500
            25  C8y C    31.0100  -15.7500
            26  C8x C    29.7500  -15.1200
            27  C8y C    28.4900  -15.6800
            28  C8y C    28.1400  -17.0800
            29  C8y C    26.7400  -17.0800
            30  C8x C    26.2500  -15.8200
            31  C8y C    27.3000  -14.9800
            32  S4a S    27.3000  -13.5800
            33  O1d O    27.3000  -12.1800 #-
            34  O1d O    25.9000  -13.5800
            35  O1d O    28.7000  -13.5800
            36  C1b C    25.9700  -18.2000
            37  C1a C    24.5700  -18.2000
            38  C1c C    32.2700  -14.9800
            39  C1a C    33.4600  -15.6800
            40  C1a C    32.2700  -13.6500
            41  Z   Na   28.9800  -12.2500 #+
            42  C8x C    28.9800  -18.2000
            43  C8x C    30.3800  -18.2000
            44  C8x C    31.3600  -17.1500
            45  C8y C    31.0100  -15.7500
            46  C8x C    29.7500  -15.1200
            47  C8y C    28.4900  -15.6800
            48  C8y C    28.1400  -17.0800
            49  C8y C    26.7400  -17.0800
            50  C8x C    26.2500  -15.8200
            51  C8y C    27.3000  -14.9800
            52  S4a S    27.3000  -13.5800
            53  O1d O    27.3000  -12.1800 #-
            54  O1d O    25.9000  -13.5800
            55  O1d O    28.7000  -13.5800
            56  C1b C    25.9700  -18.2000
            57  C1a C    24.5700  -18.2000
            58  C1c C    32.2700  -14.9800
            59  C1a C    33.4600  -15.6800
            60  C1a C    32.2700  -13.6500
            61  Z   Na   28.9800  -12.2500 #+
BOND        60
            1     4   5 2
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 2
            8     4   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    7  12 1
            13   12  13 1
            14   11  14 1
            15   14  15 1
            16    9  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 2
            20   12  20 1
            21   27  26 2
            22   22  23 2
            23   26  25 1
            24   28  27 1
            25   23  24 1
            26   22  28 1
            27   25  24 2
            28   27  31 1
            29   31  30 2
            30   30  29 1
            31   28  29 2
            32   25  38 1
            33   38  39 1
            34   29  36 1
            35   36  37 1
            36   31  32 1
            37   32  33 1
            38   32  34 2
            39   32  35 2
            40   38  40 1
            41   47  46 2
            42   42  43 2
            43   46  45 1
            44   48  47 1
            45   43  44 1
            46   42  48 1
            47   45  44 2
            48   47  51 1
            49   51  50 2
            50   50  49 1
            51   48  49 2
            52   45  58 1
            53   58  59 1
            54   49  56 1
            55   56  57 1
            56   51  52 1
            57   52  53 1
            58   52  54 2
            59   52  55 2
            60   58  60 1
BRACKET     1    22.4000  -19.7400   22.4000  -11.0600
            1    35.3500  -11.0600   35.3500  -19.7400
            1  3
  ORIGINAL  1    2   6   8   7   5   4   3  11  10   9  16  17  18  19  14  15
            1   12  13  20  21
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            1   54  55  56  57  58  59  60  61
///
ENTRY       D03367                      Drug
NAME        Capobenate sodium (USAN)
FORMULA     C16H22NO6. Na
EXACT_MASS  347.1345
MOL_WEIGHT  347.3387
REMARK      Chemical structure group: DG02876
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 27276-25-1
            PubChem: 17397516
            LigandBox: D03367
            NIKKAJI: J21.180J
ATOM        24
            1   C8x C    28.4200  -18.2700
            2   C8y C    28.4200  -19.6700
            3   C8x C    27.2300  -20.3700
            4   C8y C    26.0400  -19.6700
            5   C8y C    26.0400  -18.2700
            6   C8y C    27.2300  -17.5700
            7   C5a C    29.6100  -20.3700
            8   N1b N    30.8000  -19.6700
            9   C1b C    32.0600  -20.3700
            10  C1b C    33.2500  -19.6700
            11  O2a O    27.2300  -16.1700
            12  C1a C    28.4200  -15.4700
            13  O2a O    24.7800  -17.5700
            14  C1a C    24.7800  -16.1700
            15  O2a O    24.7800  -20.3700
            16  C1a C    23.5900  -19.6700
            17  O5a O    29.6100  -21.7700
            18  C1b C    34.4400  -20.3700
            19  C1b C    35.6300  -19.6700
            20  C1b C    36.8900  -20.3700
            21  C6a C    38.0800  -19.6700
            22  O6a O    39.2700  -20.3700 #-
            23  O6a O    38.0800  -18.2700
            24  Z   Na   42.2100  -20.4400 #+
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    6  11 1
            12   11  12 1
            13    5  13 1
            14   13  14 1
            15    4  15 1
            16   15  16 1
            17    7  17 2
            18   10  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
///
ENTRY       D03368                      Drug
NAME        Calcium para-aminosalicylate (JP18);
            Nippas calcium (TN)
FORMULA     (C7H5NO3. Ca)2. 7H2O
EXACT_MASS  508.053
MOL_WEIGHT  508.502
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Therapeutic category: 6221
            ATC code: J04AA03
            Chemical structure group: DG01873
            Product (DG01873): D03368<JP> D01643<JP>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Paraaminosalicylic acid derivative
INTERACTION  
DBLINKS     PubChem: 17397517
            LigandBox: D03368
ATOM        31
            1   C8x C    22.2091  -18.4354
            2   C8y C    22.2020  -17.0354
            3   C8y C    20.9861  -16.3415
            4   C8x C    19.7772  -17.0477
            5   C8x C    19.7843  -18.4477
            6   C8y C    21.0002  -19.1415
            7   C6a C    20.9790  -14.9415
            8   O6a O    22.1879  -14.2354 #-
            9   O6a O    19.7631  -14.2477
            10  O1a O    23.4109  -16.3293 #-
            11  N1a N    21.0073  -20.5415
            12  Z   Ca   24.6909  -14.2638 #2+
            13  O0  O    31.1295  -17.4456
            14  O0  O    31.1295  -17.4456
            15  O0  O    31.1295  -17.4456
            16  O0  O    31.1295  -17.4456
            17  O0  O    31.1295  -17.4456
            18  O0  O    31.1295  -17.4456
            19  O0  O    31.1295  -17.4456
            20  C8x C    22.2091  -18.4354
            21  C8y C    22.2020  -17.0354
            22  O1a O    23.4109  -16.3293 #-
            23  C8y C    20.9861  -16.3415
            24  C6a C    20.9790  -14.9415
            25  O6a O    22.1879  -14.2354 #-
            26  O6a O    19.7631  -14.2477
            27  C8x C    19.7772  -17.0477
            28  C8x C    19.7843  -18.4477
            29  C8y C    21.0002  -19.1415
            30  N1a N    21.0073  -20.5415
            31  Z   Ca   24.6909  -14.2638 #2+
BOND        22
            1     3   7 1
            2     7   8 1
            3     7   9 2
            4     1   2 2
            5     2  10 1
            6     2   3 1
            7     6  11 1
            8     3   4 2
            9     4   5 1
            10    5   6 2
            11    6   1 1
            12   23  24 1
            13   24  25 1
            14   24  26 2
            15   20  21 2
            16   21  22 1
            17   21  23 1
            18   29  30 1
            19   23  27 2
            20   27  28 1
            21   28  29 2
            22   29  20 1
BRACKET     1    29.2600  -18.4800   29.2600  -16.4500
            1    31.6400  -16.4500   31.6400  -18.4800
            1  7
  ORIGINAL  1   13
  REPEAT    1   14  15  16  17  18  19
            2    18.9700  -21.7000   18.9700  -12.9500
            2    26.5300  -12.9500   26.5300  -21.7000
            2  2
  ORIGINAL  2    1   2  10   3   7   8   9   4   5   6  11  12
  REPEAT    2   20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D03369                      Drug
NAME        Capobenic acid (USAN/INN)
FORMULA     C16H23NO6
EXACT_MASS  325.1525
MOL_WEIGHT  325.3569
REMARK      Chemical structure group: DG02876
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 21434-91-3
            PubChem: 17397518
            LigandBox: D03369
            NIKKAJI: J10.782D
ATOM        23
            1   C8x C    31.0100  -18.2700
            2   C8y C    31.0100  -19.6700
            3   C8x C    29.8200  -20.3700
            4   C8y C    28.6300  -19.6700
            5   C8y C    28.6300  -18.2700
            6   C8y C    29.8200  -17.5700
            7   C5a C    32.2000  -20.3700
            8   N1b N    33.3900  -19.6700
            9   C1b C    34.6500  -20.3700
            10  C1b C    35.8400  -19.6700
            11  O2a O    29.8200  -16.1700
            12  C1a C    31.0100  -15.4700
            13  O2a O    27.3700  -17.5700
            14  C1a C    27.3700  -16.1700
            15  O2a O    27.3700  -20.3700
            16  C1a C    26.1800  -19.6700
            17  O5a O    32.2000  -21.7700
            18  C1b C    37.0300  -20.3700
            19  C1b C    38.2200  -19.6700
            20  C1b C    39.4800  -20.3700
            21  C6a C    40.6700  -19.6700
            22  O6a O    41.8600  -20.3700
            23  O6a O    40.6700  -18.2700
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    6  11 1
            12   11  12 1
            13    5  13 1
            14   13  14 1
            15    4  15 1
            16   15  16 1
            17    7  17 2
            18   10  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
///
ENTRY       D03370                      Drug
NAME        Polyethylene glycol 3350 (USP);
            Polyethylene glycol (NF);
            Polyethylene oxide (NF);
            Macrogol;
            PEG;
            Lutrol E (TN);
            Sentry polyox WSR (TN)
FORMULA     H2O(C2H4O)n
REMARK      ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
            Product (mixture): D11552<US>
EFFICACY    Pharmaceutic aid (ointment base, suppository base, solvent, tablet excipient, tablet and capsule lubricant, suspending, viscosity-increasing, tablet binder)
DBLINKS     CAS: 25322-68-3
            PubChem: 17397519
            LigandBox: D03370
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    23.8924  -16.7300
            2   C1b C    25.1049  -17.4300
            3   C1b C    26.3173  -16.7300
            4   O1a O    28.6497  -17.4300
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    22.9600  -18.1300   22.9600  -16.1700
            1    26.9500  -16.1700   26.9500  -18.1300
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D03371                      Drug
NAME        Capravirine (USAN/INN)
FORMULA     C20H20Cl2N4O2S
EXACT_MASS  450.0684
MOL_WEIGHT  451.3694
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 178979-85-6
            PubChem: 17397520
            PDB-CCD: S11
            LigandBox: D03371
ATOM        29
            1   C8y C    22.7249  -16.3578
            2   C8y C    24.1290  -16.3578
            3   N4y N    24.5629  -15.0224
            4   C8y C    23.4270  -14.1970
            5   N5x N    22.2911  -15.0224
            6   C1b C    23.4270  -12.7773
            7   C1b C    25.7663  -14.3218
            8   O7a O    22.1990  -12.0683
            9   C8y C    25.7640  -12.9075
            10  C8x C    26.9535  -12.2177
            11  C8x C    26.9509  -10.8145
            12  N5x N    25.7344  -10.1152
            13  C8x C    24.5448  -10.8049
            14  C8x C    24.5474  -12.2081
            15  C1c C    22.0249  -17.5702
            16  C1a C    22.7249  -18.7826
            17  S2a S    24.8290  -17.5702
            18  C1a C    20.6500  -17.5702
            19  C8y C    26.2500  -17.5702
            20  C7a C    20.9923  -12.7649
            21  N1a N    19.7750  -12.0622
            22  O6a O    20.9924  -14.1400
            23  C8x C    26.9499  -18.7825
            24  C8y C    28.3499  -18.7825
            25  C8x C    29.0499  -17.5701
            26  C8y C    28.3500  -16.3578
            27  C8x C    26.9500  -16.3578
            28  X   Cl   29.0405  -15.1621
            29  X   Cl   29.0403  -19.9780
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     3   7 1
            8     6   8 1
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    1  15 1
            17   15  16 1
            18    2  17 1
            19   15  18 1
            20   17  19 1
            21    8  20 1
            22   20  21 1
            23   20  22 2
            24   19  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   19  27 1
            30   26  28 1
            31   24  29 1
///
ENTRY       D03372                      Drug
NAME        Capromab pendetide (USAN)
EFFICACY    Diagnostic (prostatic tumor), PSMA antibody
COMMENT     Monoclonal antibody
            PSMA (prostate-specific membrane antigen)
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     CAS: 145464-28-4
            PubChem: 17397521
///
ENTRY       D03373                      Drug
NAME        Capromorelin tartrate (USAN)
FORMULA     C28H35N5O4. C4H6O6
EXACT_MASS  655.2853
MOL_WEIGHT  655.6954
EFFICACY    Growth hormone secretagogue receptor (GHSR) agonist
COMMENT     growth hormone release-stimulating peptide
            Treatment and prevention of frailty, treatment of congestive heart failure, treatment of catabolic illness
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 193273-69-7
            PubChem: 47205830
            LigandBox: D03373
ATOM        47
            1   C1c C    21.0337  -15.5246
            2   C5a C    22.2190  -14.8272
            3   N1b N    19.8484  -14.8272
            4   N1y N    23.4043  -15.5246
            5   O5a O    22.2190  -13.5025
            6   C5a C    18.6630  -15.5246
            7   C1x C    24.5897  -14.8272
            8   C1x C    23.4043  -16.9191
            9   C1d C    17.4776  -14.8272
            10  C1z C    25.7751  -15.5246
            11  C1x C    24.5897  -17.6163
            12  N1a N    16.2923  -15.5246
            13  C2y C    25.7751  -16.9191
            14  N2x N    27.0999  -17.2677
            15  N1y N    27.8668  -16.1520
            16  C5x C    26.9604  -15.0364
            17  C1a C    29.2614  -16.1520
            18  O5x O    27.3090  -13.7814
            19  C1b C    21.0337  -16.9191
            20  O2a O    19.7786  -17.6163
            21  C1b C    19.7786  -19.0109
            22  C8y C    18.6630  -19.7081
            23  C8x C    17.4776  -19.0109
            24  C8x C    16.2923  -19.7081
            25  C8x C    16.2923  -21.1026
            26  C8x C    17.4080  -21.7302
            27  C8x C    18.6630  -21.0329
            28  C1b C    25.7751  -13.0144
            29  C8y C    24.5897  -12.3171
            30  C8x C    24.5897  -10.9226
            31  C8x C    23.4043  -10.2951
            32  C8x C    22.1493  -10.9226
            33  C8x C    22.1493  -12.3171
            34  C8x C    23.4043  -13.0144
            35  O5a O    18.6630  -16.9191
            36  C1a C    17.4776  -13.5025
            37  C1a C    16.2923  -14.1998
            38  O6a O    22.6507  -19.9892
            39  C6a C    23.8610  -20.6880
            40  C1c C    25.0713  -19.9892
            41  C1c C    26.2815  -20.6880
            42  C6a C    27.4920  -19.9892
            43  O6a O    28.7022  -20.6880
            44  O6a O    23.8610  -22.0854
            45  O1a O    25.0713  -18.5917
            46  O1a O    26.2815  -22.0855
            47  O6a O    27.4920  -18.5920
BOND        49
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  10 1
            18   15  17 1
            19   16  18 2
            20    1  19 1 #Up
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   10  28 1 #Down
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38    6  35 2
            39    9  36 1
            40    9  37 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   39  44 2
            47   40  45 1 #Down
            48   41  46 1 #Down
            49   42  47 2
///
ENTRY       D03374            Crude     Drug
NAME        Capsicum (JP18/USP);
            Powdered capsicum (JP18);
            Capsicum (TN)
COMPONENT   Capsaicin [CPD:C06866], Dihydrocapsaicin [CPD:C16952], Carotenoid pigments, Capsanthin [CPD:C08584], Capsi-amide [CPD:C17515], Capsianside A [CPD:C17516], all-trans-beta-Carotene, Capsicoside A [CPD:C08889], Ascorbic acid [CPD:C00072], beta Carotene [CPD:C02094], Abeinine, Betaine [CPD:C00719], Choline [CPD:C00114], Lutein [CPD:C08601], Kryptocapsin, Retinol [CPD:C00473], Thiamine [CPD:C00378], Riboflavin [CPD:C00255]
SOURCE      Capsicum annuum [TAX:4072]
REMARK      Therapeutic category: 5100
            Product: D03374<JP>
EFFICACY    Carminative, Counterirritant, Stomachic
COMMENT     Solanaceae (nightshade family) Capsicum seed and mature fruit (dried)
            Major component: Capsaicin [CPD:C06866]
DBLINKS     PubChem: 47205831
///
ENTRY       D03375                      Drug
NAME        Capsicum oleoresin (USP)
EFFICACY    Carminative, Counterirritant, Stomachic
COMMENT     Carminative, Counterirritant (external), Stomachic
DBLINKS     CAS: 8023-77-6
            PubChem: 17397522
///
ENTRY       D03376                      Drug
NAME        Captamine hydrochloride (USAN)
FORMULA     C4H11NS. HCl
EXACT_MASS  141.0379
MOL_WEIGHT  141.6628
EFFICACY    Depigmentor
DBLINKS     CAS: 13242-44-9
            PubChem: 17397523
            LigandBox: D03376
            NIKKAJI: J220.416I
ATOM        7
            1   N1c N    22.2895  -15.9088
            2   C1a C    23.5104  -16.6137
            3   C1b C    21.0687  -16.6137
            4   C1a C    22.2895  -14.4991
            5   C1b C    19.8649  -15.9185
            6   S1a S    18.6692  -16.6088
            7   X   Cl   27.5100  -15.6100
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     5   6 1
///
ENTRY       D03377                      Drug
NAME        Capuride (USAN/INN);
            Pacinox (TN)
FORMULA     C9H18N2O2
EXACT_MASS  186.1368
MOL_WEIGHT  186.2514
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 5579-13-5
            PubChem: 17397524
            ChEBI: 134831
            LigandBox: D03377
            NIKKAJI: J9.553B
ATOM        13
            1   C1b C    15.0121  -14.8918
            2   C1c C    16.2236  -14.1904
            3   C1c C    17.4351  -14.8847
            4   C5a C    18.6466  -14.1833
            5   N1b N    19.8581  -14.8777
            6   C5a C    21.0696  -14.1763
            7   N1a N    22.2812  -14.8706
            8   C1a C    16.2205  -12.7876
            9   C1b C    17.4382  -16.2875
            10  O5a O    18.6436  -12.7805
            11  O5a O    21.0666  -12.7735
            12  C1a C    16.2114  -16.9992
            13  C1a C    13.7831  -14.1837
BOND        12
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     3   4 1
            5     2   8 1
            6     3   9 1
            7     4   5 1
            8     4  10 2
            9     2   3 1
            10    6  11 2
            11    9  12 1
            12    1  13 1
///
ENTRY       D03378                      Drug
NAME        Caracemide (USAN)
FORMULA     C6H11N3O4
EXACT_MASS  189.075
MOL_WEIGHT  189.1692
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
EFFICACY    Antineoplastic, Antimetabolite
TARGET      RRM1 [HSA:6240] [KO:K10807]
INTERACTION  
DBLINKS     CAS: 81424-67-1
            PubChem: 17397525
            LigandBox: D03378
            NIKKAJI: J264.603J
ATOM        13
            1   C1a C     7.2100  -12.6000
            2   N1b N     8.4224  -11.9000
            3   C7a C     9.6349  -12.6000
            4   O7a O    10.8473  -11.9000
            5   N1c N    12.0597  -12.6000
            6   O6a O     9.6349  -13.9998
            7   C5a C    13.2573  -11.9085
            8   N1b N    14.4456  -12.5945
            9   O5a O    13.2574  -10.5003
            10  C1a C    15.6364  -11.9069
            11  C5a C    12.0598  -13.9999
            12  C1a C    13.2574  -14.6914
            13  O5a O    10.8325  -14.7086
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    5  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       D03379                      Drug
NAME        Caramel (NF)
EFFICACY    Pharmaceutic aid (color)
DBLINKS     CAS: 8028-89-5
            PubChem: 17397526
///
ENTRY       D03380                      Drug
NAME        Caraway (NF)
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     PubChem: 17397527
///
ENTRY       D03381            Crude     Drug
NAME        Caraway oil (NF)
COMPONENT   (+)-(S)-Carvone [CPD:C11383], Limonene [CPD:C06078], 1,6-Dihydrocarveol [CPD:C18017], cis-Dihydrocarvone [CPD:C11412], Myrcene [CPD:C06074], (+)-trans-Carveol [CPD:C11409], (1S,4S)-Dihydrocarvone [CPD:C11415], Limonene-1,2-epoxide [CPD:C07271], (4R,6R)-cis-Carveol [CPD:C11395], Perillyl aldehyde [CPD:C02576], Linalool [CPD:C11389 C11388], Sabinene [CPD:C16777]
SOURCE      Carum carvi L. [TAX:48032]
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     the crushed ripe seeds of Apiaceae Carum carvi
            Obtained by steam distillation
            Major component: (+)-Carvone [CPD:C11383]
DBLINKS     CAS: 8000-42-8
            PubChem: 17397528
///
ENTRY       D03382                      Drug
NAME        Carbadox (USAN);
            Mecadox (TN)
FORMULA     C11H10N4O4
EXACT_MASS  262.0702
MOL_WEIGHT  262.2215
EFFICACY    Antibacterial
DBLINKS     CAS: 6804-07-5
            PubChem: 47205832
            ChEBI: 174442
            NIKKAJI: J8.838B
ATOM        19
            1   C8x C    12.6000  -16.8700
            2   C8x C    12.6000  -15.4700
            3   C8x C    13.7900  -14.7700
            4   C8y C    15.0500  -15.4700
            5   C8y C    15.0500  -16.8700
            6   C8x C    13.7900  -17.5700
            7   N4y N    16.2400  -14.7700
            8   C8y C    17.4300  -15.4700
            9   C8x C    17.4300  -16.8700
            10  N4y N    16.2400  -17.5700
            11  O3a O    16.2400  -13.3700
            12  O3a O    16.2400  -18.9700
            13  C2b C    18.6900  -14.7700
            14  N2b N    19.8800  -15.4700
            15  N1b N    21.0700  -14.7700
            16  C7a C    22.2600  -15.4700
            17  O7a O    23.4500  -14.7700
            18  O6a O    22.2600  -16.8700
            19  C1a C    24.6400  -15.4700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 2
            13   10  12 2
            14    8  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
///
ENTRY       D03383                      Drug
NAME        Carbamide peroxide (USP);
            Murine ear drops (TN)
FORMULA     CH4N2O. H2O2
EXACT_MASS  94.0378
MOL_WEIGHT  94.0699
REMARK      ATC code: B05BC02 D02AE01
            Chemical structure group: DG00183
            Product (DG00183): D00023<JP>
EFFICACY    Anti-infective
DBLINKS     CAS: 124-43-6
            PubChem: 17397529
            LigandBox: D03383
            NIKKAJI: J300.496A
ATOM        6
            1   C5a C    13.2300  -16.4500
            2   N1a N    14.4424  -17.1500
            3   N1a N    12.0176  -17.1500
            4   O5a O    13.2300  -15.0500
            5   O1a O    18.6900  -16.4500
            6   O1a O    20.0900  -16.4500
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
///
ENTRY       D03384                      Drug
NAME        Carbantel lauryl sulfate (USAN)
FORMULA     C12H26O4S. C12H16ClN3O
EXACT_MASS  519.2534
MOL_WEIGHT  520.1254
EFFICACY    Anthelmintic
DBLINKS     CAS: 54644-15-4
            PubChem: 17397530
            LigandBox: D03384
            NIKKAJI: J244.933A
ATOM        34
            1   C8y C    18.2627  -18.0773
            2   C8x C    18.2627  -19.4838
            3   C8x C    17.0489  -17.3829
            4   N1b N    19.4764  -17.3829
            5   C8x C    17.0489  -20.1898
            6   C8x C    15.8294  -18.0773
            7   C5a C    20.6961  -18.0832
            8   C8y C    15.8294  -19.4838
            9   N1b N    21.9098  -17.3829
            10  O5a O    20.6901  -19.4838
            11  X   Cl   14.6154  -20.1898
            12  C2c C    23.1526  -18.1011
            13  C1b C    24.3578  -17.4057
            14  C1b C    25.5442  -18.0913
            15  C1b C    26.7410  -17.4008
            16  C1a C    27.9317  -18.0887
            17  N2a N    23.1519  -19.4971
            18  C1b C    47.1800  -17.3600
            19  C1b C    45.9900  -18.0600
            20  C1b C    44.8000  -17.3600
            21  C1b C    43.5400  -18.0600
            22  C1b C    42.3500  -17.3600
            23  C1b C    41.1600  -18.0600
            24  C1b C    39.9700  -17.3600
            25  C1b C    38.7800  -18.0600
            26  C1b C    37.5200  -17.3600
            27  C1b C    36.3300  -18.0600
            28  C1b C    35.1400  -17.3600
            29  O2a O    33.9500  -18.0600
            30  C1a C    48.4400  -18.0600
            31  S4a S    32.5500  -18.0600
            32  O1d O    31.1500  -18.0600
            33  O1d O    32.5500  -16.6600
            34  O1d O    32.5500  -19.4600
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  17 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   18  30 1
            30   29  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
///
ENTRY       D03385                      Drug
NAME        Carbaspirin calcium (USAN);
            Carbasalate calcium (INN)
FORMULA     (C9H7O4)2. CH4N2O. Ca
EXACT_MASS  458.0638
MOL_WEIGHT  458.4322
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: B01AC08 N02BA15
EFFICACY    Analgesic, Antiplatelet
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 5749-67-7
            PubChem: 17397531
            LigandBox: D03385
            NIKKAJI: J220.025B
ATOM        31
            1   C8y C    19.2051  -15.7851
            2   C8y C    20.4439  -16.4856
            3   C8x C    17.9857  -16.4856
            4   C6a C    19.2051  -14.5834
            5   C8x C    20.4439  -17.9124
            6   O7a O    21.6631  -15.7785
            7   C8x C    17.9857  -17.9124
            8   O6a O    20.4243  -13.8766 #-
            9   O6a O    17.9791  -13.8830
            10  C8x C    19.2051  -18.6324
            11  C7a C    22.8891  -16.4790
            12  C1a C    24.1086  -15.7721
            13  O6a O    22.8891  -17.8931
            14  C5a C    32.8301  -16.3102
            15  N1a N    34.0426  -17.0102
            16  N1a N    31.6177  -17.0102
            17  O5a O    32.8301  -14.9102
            18  Z   Ca   27.7200  -15.8200 #2+
            19  C8y C    19.2051  -15.7851
            20  C8y C    20.4439  -16.4856
            21  C8x C    20.4439  -17.9124
            22  C8x C    19.2051  -18.6324
            23  C8x C    17.9857  -17.9124
            24  C8x C    17.9857  -16.4856
            25  O7a O    21.6631  -15.7785
            26  C7a C    22.8891  -16.4790
            27  C1a C    24.1086  -15.7721
            28  O6a O    22.8891  -17.8931
            29  C6a C    19.2051  -14.5834
            30  O6a O    20.4243  -13.8766 #-
            31  O6a O    17.9791  -13.8830
BOND        29
            1    14  15 1
            2    14  16 1
            3    14  17 2
            4     1   2 1
            5     1   3 2
            6     1   4 1
            7     2   5 2
            8     2   6 1
            9     3   7 1
            10    4   8 1
            11    4   9 2
            12    5  10 1
            13    6  11 1
            14   11  12 1
            15   11  13 2
            16    7  10 2
            17   19  20 1
            18   19  24 2
            19   19  29 1
            20   20  21 2
            21   20  25 1
            22   24  23 1
            23   29  30 1
            24   29  31 2
            25   21  22 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   23  22 2
BRACKET     1    16.8000  -19.2500   16.8000  -12.7400
            1    26.1800  -12.7400   26.1800  -19.2500
            1  2
  ORIGINAL  1    1   2   5  10   7   3   6  11  12  13   4   8   9
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D03386                      Drug
NAME        Carbazeran (USAN/INN)
FORMULA     C18H24N4O4
EXACT_MASS  360.1798
MOL_WEIGHT  360.4076
EFFICACY    Cardiotonic
DBLINKS     CAS: 70724-25-3
            PubChem: 17397532
            LigandBox: D03386
            NIKKAJI: J18.755K
ATOM        26
            1   C8y C    12.5300  -15.1900
            2   C8y C    12.5300  -16.5900
            3   C8x C    13.7424  -17.2900
            4   C8y C    14.9549  -16.5900
            5   C8y C    14.9549  -15.1900
            6   C8x C    13.7424  -14.4900
            7   C8x C    16.1673  -17.2900
            8   N5x N    17.3797  -16.5900
            9   N5x N    17.3797  -15.1900
            10  C8y C    16.1673  -14.4900
            11  N1y N    16.1673  -13.0900
            12  C1x C    17.3818  -12.3888
            13  C1x C    17.3818  -10.9888
            14  C1y C    16.1693  -10.2888
            15  C1x C    14.9549  -10.9900
            16  C1x C    14.9549  -12.3900
            17  O7a O    16.1693   -8.8900
            18  C7a C    17.3823   -8.1897
            19  N1b N    18.5780   -8.8802
            20  O6a O    17.3823   -6.7902
            21  C1b C    19.7652   -8.1949
            22  C1a C    20.9565   -8.8829
            23  O2a O    11.3176  -14.4900
            24  C1a C    10.1221  -15.1804
            25  O2a O    11.3176  -17.2900
            26  C1a C    10.1221  -16.5996
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25    1  23 1
            26   23  24 1
            27    2  25 1
            28   25  26 1
///
ENTRY       D03387                      Drug
NAME        Carbenicillin potassium (USAN)
FORMULA     C17H17N2O6S. K
EXACT_MASS  416.0444
MOL_WEIGHT  416.49
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA03
            Chemical structure group: DG00519
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 17230-86-3
            PubChem: 17397533
            LigandBox: D03387
            NIKKAJI: J9.083B
ATOM        27
            1   C1y C    13.2683  -16.0150
            2   C5x C    13.2683  -17.3792
            3   N1y N    14.6325  -17.3792
            4   C1y C    14.6325  -16.0150
            5   C1y C    15.9285  -17.7884
            6   C1z C    16.7470  -16.6971
            7   S2x S    15.9285  -15.6058
            8   C1a C    17.7019  -17.6520
            9   C1a C    17.7019  -15.7422
            10  C6a C    16.4059  -19.1526
            11  O6a O    17.7701  -19.1526
            12  O6a O    15.5874  -20.2440
            13  N1b N    12.1088  -15.3329
            14  C5a C    10.9492  -16.0150
            15  O5x O    12.1088  -18.0613
            16  O5a O    10.9492  -17.3792
            17  C1c C     9.7215  -15.3329
            18  C6a C     8.5283  -16.0483
            19  C8y C     9.6983  -13.9304
            20  O6a O     7.3058  -15.3691 #-
            21  O6a O     8.5513  -17.4300
            22  C8x C    10.9222  -13.1961
            23  C8x C    10.8988  -11.7963
            24  C8x C     9.6748  -11.1167
            25  C8x C     8.4509  -11.8509
            26  C8x C     8.4743  -13.2508
            27  Z   K     5.3900  -15.4000 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1
///
ENTRY       D03388                      Drug
NAME        Carbetimer (USAN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 82230-03-3
            PubChem: 17397534
///
ENTRY       D03389                      Drug
NAME        Carbiphene hydrochloride (USAN);
            Bandol (TN)
FORMULA     C28H34N2O2. HCl
EXACT_MASS  466.2387
MOL_WEIGHT  467.0427
EFFICACY    Analgesic
DBLINKS     CAS: 467-22-1
            PubChem: 17397535
            LigandBox: D03389
            NIKKAJI: J327.470E
ATOM        33
            1   C8x C     5.1800  -19.0400
            2   C8x C     5.1800  -20.4400
            3   C8x C     6.3924  -21.1400
            4   C8x C     7.6049  -20.4400
            5   C8y C     7.6049  -19.0400
            6   C8x C     6.3924  -18.3400
            7   C8x C    10.0297  -20.4400
            8   C8y C    10.0297  -19.0400
            9   C1d C     8.8173  -18.3400
            10  C8x C    11.2422  -21.1400
            11  C8x C    12.4546  -20.4400
            12  C8x C    12.4546  -19.0400
            13  C8x C    11.2422  -18.3400
            14  O2a O     6.6249  -17.5700
            15  C1b C     6.6249  -16.1700
            16  C1a C     5.4314  -15.4808
            17  C5a C     8.8173  -16.9400
            18  N1c N    10.0318  -16.2388
            19  O5a O     7.6069  -16.2412
            20  C1b C    11.2283  -16.9298
            21  C1b C    12.4151  -16.2446
            22  N1c N    13.6066  -16.9328
            23  C1b C    14.7960  -16.2461
            24  C1a C    10.0318  -14.8402
            25  C1a C    13.6066  -18.3397
            26  C1b C    15.9862  -16.9335
            27  C8y C    17.1762  -16.2465
            28  C8x C    18.3660  -16.9337
            29  C8x C    19.5786  -16.2339
            30  C8x C    19.5788  -14.8339
            31  C8x C    18.3889  -14.1467
            32  C8x C    17.1764  -14.8465
            33  X   Cl   17.9900  -19.5300
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18    9  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  24 1
            26   22  25 1
            27   23  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
///
ENTRY       D03390                      Drug
NAME        Carbocloral (USAN/INN)
FORMULA     C5H8Cl3NO3
EXACT_MASS  234.957
MOL_WEIGHT  236.4809
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 541-79-7
            PubChem: 17397536
            LigandBox: D03390
            NIKKAJI: J6.396G
ATOM        12
            1   C1a C    11.9000  -12.7400
            2   C1b C    13.1124  -12.0400
            3   O7a O    14.3249  -12.7400
            4   C7a C    15.5373  -12.0400
            5   N1b N    16.7497  -12.7400
            6   C1c C    17.9622  -12.0400
            7   C1d C    19.1746  -12.7400
            8   O6a O    15.5373  -10.6400
            9   O1a O    17.9622  -10.6403
            10  X   Cl   20.3870  -13.4400
            11  X   Cl   19.8759  -11.5252
            12  X   Cl   18.4760  -13.9501
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     4   8 2
            8     6   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
///
ENTRY       D03391            Mixture   Drug
NAME        Carbol and fuchsin;
            Phenol and fuchsin
COMPONENT   Phenol [DR:D00033], Fuchsin, basic [DR:D03678]
EFFICACY    Antifungal
DBLINKS     CAS: 8052-17-3
            PubChem: 17397537
///
ENTRY       D03392                      Drug
NAME        Carbomer 910 (USAN);
            Polyacrylic acid;
            Carbopol 910 (TN)
FORMULA     (C3H4O2)n
EFFICACY    Pharmaceutic aid (emulsifying, suspending)
COMMENT     The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 910 is between 3,000 and 7,000 centipoises.
            Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 750,000.
DBLINKS     PubChem: 47205833
            ChEBI: 51133
            LigandBox: D03392
ATOM        5
            1   C2a C    17.5700  -12.6000
            2   C2b C    18.7824  -11.9000
            3   C6a C    19.9949  -12.6000
            4   O6a O    21.2073  -11.9000
            5   O6a O    19.9949  -13.9998
BOND        4
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
BRACKET     1    15.4000  -14.7700   15.4000  -10.4300
            1    22.7500  -10.4300   22.7500  -14.7700
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D03393                      Drug
NAME        Carbomer 934 (NF);
            Polyacrylic acid;
            Carbopol 934 (TN)
FORMULA     (C3H4O2)n
EFFICACY    Pharmaceutic aid (emulsifying, suspending)
COMMENT     The viscosity of a neutralized 0.5 percent aqueous dispersion of Carbomer 934 is between 30,500 and 39,400 centipoises.
            Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose.
            Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 3,000,000.
DBLINKS     PubChem: 47205834
            LigandBox: D03393
ATOM        5
            1   C2a C    20.1606  -12.3205
            2   C2b C    21.3731  -11.6204
            3   C6a C    22.5856  -12.3205
            4   O6a O    23.7981  -11.6204
            5   O6a O    22.5856  -13.7203
BOND        4
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
BRACKET     1    17.9900  -14.4900   17.9900  -10.1500
            1    25.3400  -10.1500   25.3400  -14.4900
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D03394                      Drug
NAME        Carbomer 934P (NF);
            Polyacrylic acid;
            Carbopol 934P (TN)
FORMULA     (C3H4O2)n
EFFICACY    Pharmaceutic aid (emulsifying, suspending, thickening, viscosity-increasing)
COMMENT     The viscosity of a neutralized 0.5 percent aqueous dispersion of Carbomer 934P is between 29,400 and 39,400 centipoises.
            Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose or pentaerythritol. Molecular weight is approximately 3,000,000.
DBLINKS     PubChem: 47205835
            LigandBox: D03394
ATOM        5
            1   C2a C    20.1606  -12.3205
            2   C2b C    21.3731  -11.6204
            3   C6a C    22.5856  -12.3205
            4   O6a O    23.7981  -11.6204
            5   O6a O    22.5856  -13.7203
BOND        4
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
BRACKET     1    17.9900  -14.4900   17.9900  -10.1500
            1    25.3400  -10.1500   25.3400  -14.4900
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D03395                      Drug
NAME        Carbomer 940 (NF);
            Polyacrylic acid;
            Carbopol 940 (TN)
FORMULA     (C3H4O2)n
EFFICACY    Pharmaceutic aid (emulsifying, suspending)
COMMENT     The viscosity of a neutralized 0.5 percent aqueous dispersion of Carbomer 940 is between 40,000 and 60,000 centipoises.
            Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol.
DBLINKS     PubChem: 47205836
            LigandBox: D03395
ATOM        5
            1   C2a C    20.1606  -12.3205
            2   C2b C    21.3731  -11.6204
            3   C6a C    22.5856  -12.3205
            4   O6a O    23.7981  -11.6204
            5   O6a O    22.5856  -13.7203
BOND        4
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
BRACKET     1    17.9900  -14.4900   17.9900  -10.1500
            1    25.3400  -10.1500   25.3400  -14.4900
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D03396                      Drug
NAME        Carbomer 941 (NF);
            Polyacrylic acid;
            Carbopol 941 (TN)
FORMULA     (C3H4O2)n
EFFICACY    Pharmaceutic aid (emulsifying, suspending)
COMMENT     The viscosity of a neutralized 0.5 percent aqueous dispersion of Carbomer 941 is between 4,000 and 11,000 centipoises.
            Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 1,250,000.
DBLINKS     PubChem: 47205837
            LigandBox: D03396
ATOM        5
            1   C2a C    20.1606  -12.3205
            2   C2b C    21.3731  -11.6204
            3   C6a C    22.5856  -12.3205
            4   O6a O    23.7981  -11.6204
            5   O6a O    22.5856  -13.7203
BOND        4
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
BRACKET     1    17.9900  -14.4900   17.9900  -10.1500
            1    25.3400  -10.1500   25.3400  -14.4900
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D03397                      Drug
NAME        Carbomer 1342 (NF);
            Polyacrylic acid;
            Carbopol 1342 (TN)
FORMULA     (C3H4O2)n
EFFICACY    Pharmaceutic aid (emulsifying, suspending)
COMMENT     The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 1342 is between 9,500 and 26,500 centipoises.
DBLINKS     PubChem: 47205838
            LigandBox: D03397
ATOM        5
            1   C2a C    20.1606  -12.3205
            2   C2b C    21.3731  -11.6204
            3   C6a C    22.5856  -12.3205
            4   O6a O    23.7981  -11.6204
            5   O6a O    22.5856  -13.7203
BOND        4
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
BRACKET     1    17.9900  -14.4900   17.9900  -10.1500
            1    25.3400  -10.1500   25.3400  -14.4900
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1 
///
ENTRY       D03398                      Drug
NAME        Carbon monoxide C 11 (USAN)
FORMULA     CO
EXACT_MASS  27.0063
MOL_WEIGHT  28.0101
EFFICACY    Diagnostic aid (blood volume determination), Radioactive agent
DBLINKS     CAS: 10456-04-9
            PubChem: 17397538
ATOM        2
            1   O0  O    22.5400  -12.3200 #+
            2   C3a C    21.1400  -12.3200 #-
BOND        1
            1     1   2 3
///
ENTRY       D03399                      Drug
NAME        Carboprost methyl (USAN)
FORMULA     C22H38O5
EXACT_MASS  382.2719
MOL_WEIGHT  382.5341
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
REMARK      ATC code: G02AD04
            Chemical structure group: DG00449
            Product (DG00449): D00682<US>
EFFICACY    Oxytocic, Prostaglandin F receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 35700-21-1
            PubChem: 17397539
            ChEBI: 191260
            LigandBox: D03399
ATOM        27
            1   C1b C    28.2749  -13.9736
            2   C1b C    29.4679  -14.6624
            3   C1b C    30.6609  -13.9736
            4   C7a C    31.8540  -14.6624
            5   O7a O    33.0470  -13.9736
            6   C1y C    23.2740  -16.4533
            7   C1y C    23.2740  -15.0757
            8   C1y C    21.9653  -14.6624
            9   C1x C    21.1388  -15.7645
            10  C1y C    21.9653  -16.8666
            11  O1a O    21.5442  -13.3508
            12  O1a O    21.5442  -18.1783
            13  C1b C    24.4670  -13.9736
            14  C2b C    25.5913  -14.6624
            15  C2b C    27.1755  -14.6624
            16  O6a O    31.8540  -16.0397
            17  C2b C    24.4670  -17.6243
            18  C2b C    25.6601  -16.9355
            19  C1d C    26.8531  -17.6243
            20  C1b C    28.0461  -16.9355
            21  C1b C    29.2392  -17.6243
            22  C1b C    30.4322  -16.9355
            23  C1b C    31.6252  -17.6243
            24  C1a C    25.8791  -18.5983
            25  O1a O    27.8273  -18.5983
            26  C1a C    32.8056  -16.9427
            27  C1a C    34.2655  -14.6769
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1 #Down
            11   10  12 1 #Down
            12    7  13 1 #Down
            13   13  14 1
            14   14  15 2
            15    1  15 1
            16    4  16 2
            17    6  17 1 #Up
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  24 1 #Up
            25   19  25 1 #Down
            26   23  26 1
            27    5  27 1
///
ENTRY       D03400                      Drug
NAME        Carmellose calcium (JP18);
            Carboxymethylcellulose calcium (NF)
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Chemical structure group: DG01772
            Product (DG01772): D01544<JP>
EFFICACY    Pharmaceutic aid (tablet disintegrant)
INTERACTION  
DBLINKS     CAS: 9050-04-8
            PubChem: 17397540
            NIKKAJI: J203.742D
///
ENTRY       D03401                      Drug
NAME        Carboxymethylcellulose sodium 12 (NF)
EFFICACY    Pharmaceutic aid (suspending, viscosity-increasing)
DBLINKS     PubChem: 17397541
///
ENTRY       D03402                      Drug
NAME        Carbuterol hydrochloride (USAN)
FORMULA     C13H21N3O3. HCl
EXACT_MASS  303.135
MOL_WEIGHT  303.7851
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC10 R03CC10
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 34866-46-1
            PubChem: 17397542
            LigandBox: D03402
            NIKKAJI: J290.862J
ATOM        20
            1   X   Cl   20.7200  -28.4900
            2   C8y C     8.7500  -26.6000
            3   C8y C     8.7500  -28.0000
            4   C8x C     9.9624  -28.7000
            5   C8y C    11.1749  -28.0000
            6   C8x C    11.1749  -26.6000
            7   C8x C     9.9624  -25.9000
            8   O1a O     7.5376  -25.9000
            9   N1b N     7.5376  -28.7000
            10  C5a C     6.3421  -28.0096
            11  N1a N     5.1547  -28.6951
            12  O5a O     6.3420  -26.6003
            13  C1c C    12.4060  -28.7110
            14  C1b C    13.6112  -28.0153
            15  O1a O    12.4057  -30.0999
            16  N1b N    14.7935  -28.6981
            17  C1d C    15.9875  -28.0088
            18  C1a C    17.1999  -27.3088
            19  C1a C    16.6875  -29.2212
            20  C1a C    15.2875  -26.7964
BOND        19
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    5  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
///
ENTRY       D03403            Crude     Drug
NAME        Cardamom oil (NF)
COMPONENT   1,8-Cineole [CPD:C09844], alpha-Terpinyl acetate [CPD:C12300], Myrcene [CPD:C06074], Geraniol [CPD:C01500], Linalool [CPD:C11389 C11388], Geranial [CPD:C01499], DL-alpha-Terpineol [CPD:C16772], Sabinene [CPD:C16777], cis-Citral [CPD:C09847], Terpinolene [CPD:C06075]
SOURCE      Elettaria cardamomum [TAX:105181]
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Zingiberaceae (ginger family) Cardamom seed volatile oil
            Major component: alpha-Terpinyl acetate [CPD:C12300], 1,8-Cineole [CPD:C09844]
DBLINKS     CAS: 8000-66-6
            PubChem: 17397543
///
ENTRY       D03404            Crude     Drug
NAME        Cardamon (JP18);
            Cardamom seed (NF);
            Cardamon (TN)
COMPONENT   Terpinyl acetate [CPD:C12300], alpha-pinene [CPD:C09880], 1,8-Cineole [CPD:C09844], Linalool [CPD:C03985], Nerolidol [CPD:C09704], Fatty oil, DL-alpha-Terpineol [CPD:C16772], beta-Terpineol [CPD:C17517], gamma-Terpineol [CPD:C17518], d-Limonene [CPD:C06078], Mn
SOURCE      Elettaria cardamomum [TAX:105181]
REMARK      Therapeutic category: 5100
            Product: D03404<JP>
EFFICACY    Stomachic
COMMENT     Zingiberaceae (ginger family) Cardamom seed and fruit
            Major component: Terpinyl acetate [CPD:C12300]
DBLINKS     PubChem: 17397544
///
ENTRY       D03405                      Drug
NAME        Carfentanil citrate (USAN)
FORMULA     C24H30N2O3. C6H8O7
EXACT_MASS  586.2526
MOL_WEIGHT  586.6301
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Chemical structure group: DG01339
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 61380-27-6
            PubChem: 17397545
            LigandBox: D03405
            NIKKAJI: J244.996J
ATOM        42
            1   C1d C    35.6695  -27.0822
            2   C1b C    34.4671  -27.7734
            3   C1b C    36.8720  -27.7674
            4   C6a C    36.3548  -25.8737
            5   O1a O    34.9665  -25.8737
            6   C6a C    33.2703  -27.0879
            7   C6a C    36.8607  -29.1561
            8   O6a O    35.6521  -24.6657
            9   O6a O    37.7491  -25.8737
            10  O6a O    32.0679  -27.7851
            11  O6a O    33.2574  -25.6995
            12  O6a O    38.0630  -29.8530
            13  O6a O    35.6521  -29.8471
            14  C8x C    17.0100  -27.0200
            15  C8x C    17.0100  -28.4200
            16  C8x C    18.2000  -29.1200
            17  C8x C    19.3900  -28.4200
            18  C8y C    19.3900  -27.0200
            19  C8x C    18.2000  -26.3200
            20  N1c N    20.6500  -26.3200
            21  C1z C    21.9100  -27.0200
            22  C1x C    21.9100  -28.4200
            23  C1x C    23.1000  -29.1200
            24  N1y N    24.3600  -28.4200
            25  C1x C    24.3600  -27.0200
            26  C1x C    23.1000  -26.3200
            27  C1b C    25.6200  -29.1200
            28  C1b C    26.8100  -28.4200
            29  C8y C    28.0000  -29.1200
            30  C5a C    20.6500  -24.9200
            31  O5a O    19.3900  -24.2200
            32  C1b C    21.9100  -24.2200
            33  C1a C    23.1000  -24.9200
            34  C7a C    21.2800  -28.1400
            35  O7a O    21.2800  -29.5400
            36  C1a C    20.0900  -30.2400
            37  O6a O    19.9500  -27.7900
            38  C8x C    28.0000  -30.5200
            39  C8x C    29.2600  -31.2200
            40  C8x C    30.4500  -30.4500
            41  C8x C    30.4500  -29.1200
            42  C8x C    29.1900  -28.4200
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   24  27 1
            28   27  28 1
            29   28  29 1
            30   20  30 1
            31   30  31 2
            32   30  32 1
            33   32  33 1
            34   21  34 1
            35   34  35 1
            36   35  36 1
            37   34  37 2
            38   29  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   29  42 1
///
ENTRY       D03406                      Drug
NAME        Cariporide mesylate (USAN)
FORMULA     C12H17N3O3S. CH4SO3
EXACT_MASS  379.0872
MOL_WEIGHT  379.4523
EFFICACY    Cardioprotectant, Na+/H+ antiport inhibitor
COMMENT     Reduction of death and nonfatal myocardial infarction in patients undergoing
TARGET      SLC9A1 (NHE1) [HSA:6548] [KO:K05742]
DBLINKS     CAS: 159138-81-5
            PubChem: 17397546
            LigandBox: D03406
            NIKKAJI: J816.827J
ATOM        24
            1   C8y C    32.1927  -17.9669
            2   C8y C    32.1927  -19.3594
            3   C8x C    31.0090  -20.0556
            4   C8x C    29.7558  -19.3594
            5   C8y C    29.7558  -17.9669
            6   C8x C    31.0090  -17.2706
            7   C5a C    28.5722  -17.2706
            8   C1c C    33.3763  -20.0556
            9   C1a C    34.5599  -19.3594
            10  C1a C    33.3763  -21.4481
            11  N2b N    27.3886  -17.9669
            12  O5a O    28.5722  -15.8781
            13  C2c C    26.2049  -17.2706
            14  N1a N    25.0213  -17.9669
            15  N1a N    26.2049  -15.8781
            16  S4a S    33.5851  -17.0618
            17  C1a C    34.8520  -17.7064
            18  O1d O    34.5751  -16.0718
            19  O1d O    32.5952  -16.0718
            20  C1a C    40.3670  -18.7968
            21  S4a S    41.7536  -18.7968
            22  O1d O    41.7536  -17.4103
            23  O1d O    43.1401  -18.7968
            24  O1d O    41.7536  -20.1834
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 2
            13   11  13 2
            14   13  14 1
            15   13  15 1
            16    1  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 2
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   21  24 2
///
ENTRY       D03407                      Drug
NAME        Carmantadine (USAN/INN)
FORMULA     C14H21NO2
EXACT_MASS  235.1572
MOL_WEIGHT  235.322
EFFICACY    Antiparkinsonian
COMMENT     adamantane derivative
DBLINKS     CAS: 38081-67-3
            PubChem: 17397547
            LigandBox: D03407
            NIKKAJI: J19.422K
ATOM        17
            1   C1y C     5.1745  -12.5927
            2   C1x C     4.4748  -13.9920
            3   C1y C     4.4748  -15.2514
            4   C1y C     3.9851  -14.5518
            5   C1z C     6.2940  -14.5518
            6   C1x C     2.8656  -15.6712
            7   C1x C     5.5943  -16.3009
            8   C1x C     3.9851  -13.2224
            9   C1x C     5.1745  -15.1815
            10  C1x C     6.2940  -13.2224
            11  N1y N     7.5064  -15.2518
            12  C1x C     7.8697  -16.6075
            13  C1x C     9.2255  -16.2442
            14  C1y C     8.8622  -14.8884
            15  C6a C     9.5596  -13.6805
            16  O6a O    10.9897  -13.6813
            17  O6a O     8.8544  -12.4588
BOND        20
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13    5  11 1
            14   11  12 1
            15   12  13 1
            16   13  14 1
            17   11  14 1
            18   14  15 1
            19   15  16 1
            20   15  17 2
///
ENTRY       D03408                      Drug
NAME        Carnidazole (USAN)
FORMULA     C8H12N4O3S
EXACT_MASS  244.063
MOL_WEIGHT  244.2709
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 42116-76-7
            PubChem: 17397548
            ChEBI: 177789
            LigandBox: D03408
            NIKKAJI: J15.834H
ATOM        16
            1   C8x C    14.1505  -14.7827
            2   C8y C    15.5514  -14.7827
            3   N4y N    15.9843  -13.4504
            4   C8y C    14.8510  -12.6269
            5   N5x N    13.7177  -13.4504
            6   N2b N    16.3748  -15.9160 #+
            7   O3a O    15.1617  -16.6165 #-
            8   O3a O    17.3655  -16.9067
            9   C1a C    14.8510  -11.2105
            10  C1b C    17.1849  -12.7514
            11  C1b C    18.3981  -13.4519
            12  N1b N    19.6113  -12.7514
            13  C2c C    20.8245  -13.4519
            14  O2a O    22.0228  -12.7599
            15  S0  S    20.8246  -14.8527
            16  C1a C    23.2466  -13.4668
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
///
ENTRY       D03409                      Drug
NAME        Caroxazone (USAN/INN)
FORMULA     C10H10N2O3
EXACT_MASS  206.0691
MOL_WEIGHT  206.198
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 18464-39-6
            PubChem: 17397549
            LigandBox: D03409
            NIKKAJI: J10.998C
ATOM        15
            1   C8x C     6.5100  -13.7900
            2   C8x C     6.5100  -15.1900
            3   C8x C     7.7224  -15.8900
            4   C8y C     8.9349  -15.1900
            5   C8y C     8.9349  -13.7900
            6   C8x C     7.7224  -13.0900
            7   C1x C    10.1473  -15.8900
            8   N1y N    11.3597  -15.1900
            9   C7x C    11.3597  -13.7900
            10  O7x O    10.1473  -13.0900
            11  O6a O    12.5573  -13.0985
            12  C1b C    12.5573  -15.8815
            13  C5a C    13.7456  -15.1955
            14  N1a N    14.9364  -15.8831
            15  O5a O    13.7457  -13.7902
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
///
ENTRY       D03410                      Drug
NAME        Carprofen (USP/INN);
            Rimadyl (TN)
FORMULA     C15H12ClNO2
EXACT_MASS  273.0557
MOL_WEIGHT  273.7143
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      Same as: C18364
EFFICACY    Anti-inflammatory
COMMENT     veterinary (for oral use in dogs only)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 53716-49-7
            PubChem: 17397550
            ChEBI: 364453
            LigandBox: D03410
            NIKKAJI: J299.789D
ATOM        19
            1   C8y C    26.0690  -24.7872
            2   C8y C    26.0690  -26.1386
            3   C8y C    28.4096  -26.1386
            4   C8y C    28.4096  -24.7872
            5   N4x N    27.2392  -24.1115
            6   C8x C    29.5799  -26.8142
            7   C8x C    30.7502  -26.1386
            8   C8y C    30.7502  -24.7872
            9   C8x C    29.5799  -24.1115
            10  C8x C    24.8987  -24.1115
            11  C8x C    23.7283  -24.7872
            12  C8y C    23.7283  -26.1386
            13  C8x C    24.8987  -26.8142
            14  C1c C    31.9015  -24.1115
            15  C6a C    33.0719  -24.7872
            16  O6a O    34.2422  -24.1115
            17  C1a C    31.8967  -22.7602
            18  O6a O    33.0719  -26.1384
            19  X   Cl   22.5295  -26.8304
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    4   9 1
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   2 2
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19   14  17 1
            20   15  18 2
            21   12  19 1
///
ENTRY       D03411                      Drug
NAME        Carrageenan (NF);
            Marine colloids (TN)
REMARK      Same as: C08818
EFFICACY    Pharmaceutic aid (suspending, viscosity-increasing)
DBLINKS     CAS: 9000-07-1
            PubChem: 17397551
            ChEBI: 3435
            NIKKAJI: J203.713K
///
ENTRY       D03412                      Drug
NAME        Carsatrin succinate (USAN)
FORMULA     C25H26F2N6OS. C4H6O4
EXACT_MASS  614.2123
MOL_WEIGHT  614.6634
EFFICACY    Cardiotonic
DBLINKS     CAS: 132199-13-4
            PubChem: 17397552
            LigandBox: D03412
ATOM        43
            1   O6a O    13.0395  -14.3981
            2   C6a C    14.2505  -15.0973
            3   C1b C    15.4616  -14.3981
            4   C1b C    16.6726  -15.0973
            5   C6a C    17.8836  -14.3981
            6   O6a O    19.0946  -15.0973
            7   O6a O    14.2505  -16.4954
            8   O6a O    17.8836  -12.9998
            9   C8x C     2.9400  -15.7500
            10  C8y C     2.9400  -17.1500
            11  C8x C     4.1524  -17.8500
            12  C8x C     5.3649  -17.1500
            13  C8y C     5.3649  -15.7500
            14  C8x C     4.1524  -15.0500
            15  C8x C     7.7897  -17.1500
            16  C8y C     7.7897  -15.7500
            17  C1c C     6.5773  -15.0500
            18  C8x C     9.0022  -17.8500
            19  C8y C    10.2146  -17.1500
            20  C8x C    10.2146  -15.7500
            21  C8x C     9.0022  -15.0500
            22  X   F     1.7276  -17.8500
            23  X   F    11.4311  -17.8523
            24  N1y N     6.5773  -13.6500
            25  C1x C     7.7918  -12.9488
            26  C1x C     7.7918  -11.5488
            27  N1y N     6.5793  -10.8488
            28  C1x C     5.3649  -11.5500
            29  C1x C     5.3649  -12.9500
            30  C1b C     6.5793   -9.4500
            31  C1c C     7.7923   -8.7497
            32  C1b C     8.9880   -9.4402
            33  O1a O     7.7923   -7.3502
            34  S2a S    10.1752   -8.7549
            35  C8y C    11.3665   -9.4429
            36  N5x N    11.3665  -10.8497
            37  C8x C    12.5789  -11.5498
            38  N5x N    13.7913  -10.8498
            39  C8y C    13.7914   -9.4430
            40  C8y C    12.5790   -8.7429
            41  N5x N    14.8318   -8.5062
            42  C8x C    14.2625   -7.2272
            43  N4x N    12.8701   -7.3735
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   15  16 1
            15   16  17 1
            16   13  17 1
            17   15  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   16  21 2
            22   10  22 1
            23   19  23 1
            24   17  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   24  29 1
            31   27  30 1
            32   30  31 1
            33   31  32 1
            34   31  33 1
            35   32  34 1
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   35  40 1
            43   39  41 1
            44   41  42 2
            45   42  43 1
            46   40  43 1
///
ENTRY       D03413                      Drug
NAME        Cartazolate (USAN/INN)
FORMULA     C15H22N4O2
EXACT_MASS  290.1743
MOL_WEIGHT  290.3608
EFFICACY    Antidepressant
DBLINKS     CAS: 34966-41-1
            PubChem: 17397553
            LigandBox: D03413
            NIKKAJI: J19.429H
ATOM        21
            1   C8x C    15.1791  -15.5969
            2   C8y C    15.1791  -14.1926
            3   C8y C    16.3728  -13.4904
            4   C8y C    17.6367  -14.1926
            5   C8y C    17.6367  -15.5969
            6   N5x N    16.3728  -16.2991
            7   C8x C    18.9708  -13.7713
            8   N5x N    19.7432  -14.8947
            9   N4y N    18.9708  -16.0182
            10  C1b C    19.4276  -17.3462
            11  C1a C    20.8407  -17.6213
            12  N1b N    16.3555  -12.0862
            13  C1b C    17.5757  -11.3614
            14  C1b C    17.5757   -9.9571
            15  C1b C    18.7753   -9.2647
            16  C7a C    13.9600  -13.4953
            17  O7a O    12.7679  -14.1903
            18  O6a O    13.9542  -12.0864
            19  C1b C    11.5678  -13.5039
            20  C1a C    10.3830  -14.1945
            21  C1a C    18.7757   -7.8401
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    2  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   15  21 1
///
ENTRY       D03414                      Drug
NAME        Carubicin hydrochloride (USAN)
FORMULA     C26H27NO10. HCl
EXACT_MASS  549.1402
MOL_WEIGHT  549.9542
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
EFFICACY    Antineoplastic
COMMENT     Anthracyclines
INTERACTION  
DBLINKS     CAS: 52794-97-5
            PubChem: 17397554
            LigandBox: D03414
ATOM        38
            1   X   Cl   25.4952  -24.7250
            2   C8x C     9.2400  -23.3100
            3   C8x C     9.2400  -24.7100
            4   C8y C    10.4524  -25.4100
            5   C8y C    11.6649  -24.7100
            6   C8y C    11.6649  -23.3100
            7   C8x C    10.4524  -22.6100
            8   C5x C    12.8773  -25.4100
            9   C8y C    14.0897  -24.7100
            10  C8y C    14.0897  -23.3100
            11  C5x C    12.8773  -22.6100
            12  C8y C    15.3022  -25.4100
            13  C8y C    16.5146  -24.7100
            14  C8y C    16.5146  -23.3100
            15  C8y C    15.3022  -22.6100
            16  C1y C    17.7270  -25.4100
            17  C1x C    18.9395  -24.7100
            18  C1z C    18.9395  -23.3100
            19  C1x C    17.7270  -22.6100
            20  O5x O    12.8773  -21.2100
            21  O5x O    12.8773  -26.8100
            22  O1a O    10.4524  -26.8098
            23  O1a O    15.3022  -21.2103
            24  O1a O    15.3022  -26.8097
            25  O2a O    17.7270  -26.8099
            26  C1y C    18.9267  -27.5026
            27  C1x C    18.9268  -28.9097
            28  C1y C    20.1393  -29.6097
            29  C1y C    21.3517  -28.9096
            30  C1y C    21.3516  -27.5024
            31  O2x O    20.1391  -26.8025
            32  C5a C    20.1746  -22.5966
            33  C1a C    21.3819  -23.2934
            34  O5a O    20.1742  -21.2101
            35  O1a O    20.1747  -24.0233
            36  C1a C    22.5595  -26.8049
            37  O1a O    22.5631  -29.6089
            38  N1a N    20.1394  -31.0098
BOND        41
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   11  20 2
            23    8  21 2
            24    4  22 1
            25   15  23 1
            26   12  24 1
            27   16  25 1 #Down
            28   26  25 1 #Down
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   18  32 1 #Up
            36   32  33 1
            37   32  34 2
            38   18  35 1 #Down
            39   30  36 1 #Up
            40   29  37 1 #Up
            41   28  38 1 #Up
///
ENTRY       D03415                      Drug
NAME        Carvedilol phosphate (USAN);
            Carvedilol phosphate hydrate (JAN);
            Coreg CR (TN)
FORMULA     (C24H26N2O4)2. 2H3PO4. H2O
EXACT_MASS  1026.3429
MOL_WEIGHT  1026.9541
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: C07AG02
            Chemical structure group: DG00321
            Product (DG00321): D00255<JP/US> D03415<US>
EFFICACY    Antihypertensive, alpha1/beta-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2E1 [HSA:1571]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 610309-89-2
            PubChem: 17397555
            LigandBox: D03415
ATOM        71
            1   P1b P    25.2157   -4.9627
            2   O1c O    25.2085   -3.5620
            3   O1c O    26.6165   -4.9627
            4   O1c O    23.8149   -4.9556
            5   O1c O    25.2085   -6.3635
            6   O0  O    25.8276   -8.5395
            7   C8y C     7.0000   -6.2300
            8   C8y C     5.6700   -5.7400
            9   C8y C     7.0000   -7.6300
            10  C8y C     8.2600   -5.5300
            11  C8y C     4.8300   -6.8600
            12  C8x C     5.1800   -4.4100
            13  N4x N     5.6700   -8.0500
            14  C8x C     8.1900   -8.3300
            15  C8x C     9.4500   -6.2300
            16  O2a O     8.2600   -4.1300
            17  C8x C     3.4300   -6.6500
            18  C8x C     3.7800   -4.2700
            19  C8x C     9.4500   -7.6300
            20  C1b C     9.5200   -3.4300
            21  C8x C     2.9400   -5.3900
            22  C1c C    10.7100   -4.2000
            23  C1b C    11.9700   -3.5000
            24  O1a O    10.7100   -5.6000
            25  N1b N    13.0900   -4.2700
            26  C1b C    14.3500   -3.5700
            27  C1b C    15.5400   -4.2700
            28  O2a O    16.7300   -3.6400
            29  C8y C    17.9900   -4.3400
            30  C8y C    17.9900   -5.7400
            31  C8x C    19.1800   -3.7100
            32  C8x C    19.1100   -6.5100
            33  O2a O    16.7300   -6.3700
            34  C8x C    20.3700   -4.4100
            35  C8x C    20.3700   -5.8100
            36  C1a C    15.4700   -5.6700
            37  P1b P    25.2157   -4.9627
            38  O1c O    25.2085   -3.5620
            39  O1c O    26.6165   -4.9627
            40  O1c O    23.8149   -4.9556
            41  O1c O    25.2085   -6.3635
            42  C8y C     7.0000   -6.2300
            43  C8y C     5.6700   -5.7400
            44  C8y C     4.8300   -6.8600
            45  C8x C     3.4300   -6.6500
            46  C8x C     2.9400   -5.3900
            47  C8x C     3.7800   -4.2700
            48  C8x C     5.1800   -4.4100
            49  N4x N     5.6700   -8.0500
            50  C8y C     7.0000   -7.6300
            51  C8x C     8.1900   -8.3300
            52  C8x C     9.4500   -7.6300
            53  C8x C     9.4500   -6.2300
            54  C8y C     8.2600   -5.5300
            55  O2a O     8.2600   -4.1300
            56  C1b C     9.5200   -3.4300
            57  C1c C    10.7100   -4.2000
            58  C1b C    11.9700   -3.5000
            59  N1b N    13.0900   -4.2700
            60  C1b C    14.3500   -3.5700
            61  C1b C    15.5400   -4.2700
            62  O2a O    16.7300   -3.6400
            63  C8y C    17.9900   -4.3400
            64  C8y C    17.9900   -5.7400
            65  C8x C    19.1100   -6.5100
            66  C8x C    20.3700   -5.8100
            67  C8x C    20.3700   -4.4100
            68  C8x C    19.1800   -3.7100
            69  O2a O    16.7300   -6.3700
            70  C1a C    15.4700   -5.6700
            71  O1a O    10.7100   -5.6000
BOND        74
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5    37  38 2
            6    37  39 1
            7    37  40 1
            8    37  41 1
            9     7   8 1
            10    7   9 2
            11    7  10 1
            12    8  11 2
            13    8  12 1
            14    9  13 1
            15    9  14 1
            16   10  15 2
            17   10  16 1
            18   11  17 1
            19   12  18 2
            20   14  19 2
            21   16  20 1
            22   17  21 2
            23   20  22 1
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 2
            32   29  31 1
            33   30  32 1
            34   30  33 1
            35   31  34 2
            36   32  35 2
            37   33  36 1
            38   11  13 1
            39   15  19 1
            40   18  21 1
            41   34  35 1
            42   42  43 1
            43   42  50 2
            44   42  54 1
            45   43  44 2
            46   43  48 1
            47   50  49 1
            48   50  51 1
            49   54  53 2
            50   54  55 1
            51   44  45 1
            52   48  47 2
            53   51  52 2
            54   55  56 1
            55   45  46 2
            56   56  57 1
            57   57  58 1
            58   57  71 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 2
            65   63  68 1
            66   64  65 1
            67   64  69 1
            68   68  67 2
            69   65  66 2
            70   69  70 1
            71   44  49 1
            72   53  52 1
            73   47  46 1
            74   67  66 1
BRACKET     1    22.5400   -6.9300   22.5400   -2.8700
            1    27.7200   -2.8700   27.7200   -6.9300
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   37  38  39  40  41
            2     2.8700   -9.2400    2.8700   -2.7300
            2    20.8600   -2.7300   20.8600   -9.2400
            2  2
  ORIGINAL  2    7   8  11  17  21  18  12  13   9  14  19  15  10  16  20  22
            2   23  25  26  27  28  29  30  32  35  34  31  33  36  24
  REPEAT    2   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            2   58  59  60  61  62  63  64  65  66  67  68  69  70  71
///
ENTRY       D03416                      Drug
NAME        Carzelesin (USAN/INN)
FORMULA     C41H37ClN6O5
EXACT_MASS  728.2514
MOL_WEIGHT  729.2227
EFFICACY    Antineoplastic
COMMENT     Duocarmycin synthesized analog
TARGET      DNA
DBLINKS     CAS: 119813-10-4
            PubChem: 17397556
            LigandBox: D03416
            NIKKAJI: J486.448D
ATOM        53
            1   C8y C    17.0815  -19.1823
            2   C8y C    17.0815  -20.5825
            3   C8x C    18.2941  -21.2826
            4   C8x C    19.5068  -20.5825
            5   C8y C    19.5068  -19.1823
            6   C8x C    18.2941  -18.4822
            7   C8x C    15.7291  -18.8200
            8   C8y C    14.9665  -19.9942
            9   N4x N    15.8477  -21.0823
            10  N1b N    20.7380  -18.4712
            11  C5a C    21.9434  -19.1670
            12  O5a O    21.9434  -20.5672
            13  C5a C    13.5818  -20.0670
            14  N1y N    12.8302  -18.9106
            15  O5a O    12.9359  -21.3351
            16  C1x C    13.3318  -17.6026
            17  C1y C    12.2427  -16.7213
            18  C8y C    11.0681  -17.4847
            19  C8y C    11.4312  -18.8378
            20  C8y C     9.7155  -17.1227
            21  C8y C     8.7258  -18.1132
            22  C8y C     9.0888  -19.4662
            23  C8x C    10.4415  -19.8282
            24  C8y C     9.0794  -15.8754
            25  C8x C     7.6966  -16.0949
            26  N4x N     7.4780  -17.4780
            27  C1a C     9.7123  -14.6324
            28  O7a O     8.1070  -20.4489
            29  C8y C    23.1250  -18.4845
            30  O2x O    24.3814  -19.0438
            31  C8y C    25.3016  -18.0218
            32  C8y C    24.6139  -16.8308
            33  C8x C    23.2687  -17.1168
            34  C8x C    26.7016  -18.0217
            35  C8y C    27.4015  -16.8092
            36  C8x C    26.7138  -15.6182
            37  C8x C    25.3138  -15.6183
            38  N1c N    28.7700  -16.8089
            39  C1b C    29.4664  -18.0145
            40  C1b C    29.4736  -15.5896
            41  C1a C    30.8698  -15.5894
            42  C1a C    30.8698  -18.0143
            43  C7a C     6.7645  -20.0896
            44  N1b N     5.7877  -21.0675
            45  O6a O     6.4036  -18.7444
            46  C8y C     4.4567  -20.7115
            47  C8x C     4.0976  -19.3732
            48  C8x C     2.7452  -19.0113
            49  C8x C     1.7556  -20.0016
            50  C8x C     2.1146  -21.3399
            51  C8x C     3.4671  -21.7018
            52  C1b C    12.3151  -15.3333
            53  X   Cl   13.5677  -14.6945
BOND        60
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9   2 1
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14    8  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   20  24 1
            28   24  25 2
            29   25  26 1
            30   21  26 1
            31   24  27 1
            32   22  28 1
            33   11  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   29  33 2
            39   31  34 2
            40   34  35 1
            41   35  36 2
            42   36  37 1
            43   32  37 2
            44   35  38 1
            45   38  39 1
            46   38  40 1
            47   40  41 1
            48   39  42 1
            49   28  43 1
            50   43  44 1
            51   43  45 2
            52   44  46 1
            53   46  47 2
            54   47  48 1
            55   48  49 2
            56   49  50 1
            57   50  51 2
            58   46  51 1
            59   52  53 1
            60   17  52 1 #Down
///
ENTRY       D03417                      Drug
NAME        Casanthranol (JAN/USP)
REMARK      Product (mixture): D04406<JP>
EFFICACY    Laxative
DBLINKS     CAS: 8024-48-4
            PubChem: 17397557
            NIKKAJI: J2.317.253D
///
ENTRY       D03418                      Drug
NAME        Aromatic castor oil (JP18);
            Aromatic castor oil (TN)
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2356
            ATC code: A06AB05
            Chemical structure group: DG00071
            Product (DG00071): D06462<JP> D03418<JP>
EFFICACY    Laxative
COMMENT     contains: Castor oil [DR:D06462], Orange oil [DR:D05186], Mentha oil [DR:D06461]
INTERACTION  
DBLINKS     PubChem: 17397558
///
ENTRY       D03419                      Drug
NAME        Cedefingol (USAN/INN)
FORMULA     C20H41NO3
EXACT_MASS  343.3086
MOL_WEIGHT  343.5444
EFFICACY    Antineoplastic, Antipsoriatic
DBLINKS     CAS: 35301-24-7
            PubChem: 17397559
            LigandBox: D03419
            NIKKAJI: J550.680H
ATOM        24
            1   O1a O    16.2138  -15.2751
            2   C1b C    17.4160  -14.5679
            3   C1c C    18.6889  -15.2751
            4   C1c C    19.8911  -14.5679
            5   C1b C    21.1633  -15.2751
            6   C1b C    22.2955  -14.5679
            7   C1a C    24.1277  -15.2751
            8   N1b N    18.6889  -16.6894
            9   C5a C    19.8911  -17.3966
            10  C1a C    21.0933  -16.6894
            11  O5a O    19.8911  -18.8110
            12  O1a O    19.8911  -13.1535
            13  C1b C    21.1633  -15.2751
            14  C1b C    22.2955  -14.5679
            15  C1b C    21.1633  -15.2751
            16  C1b C    22.2955  -14.5679
            17  C1b C    21.1633  -15.2751
            18  C1b C    22.2955  -14.5679
            19  C1b C    21.1633  -15.2751
            20  C1b C    22.2955  -14.5679
            21  C1b C    21.1633  -15.2751
            22  C1b C    22.2955  -14.5679
            23  C1b C    21.1633  -15.2751
            24  C1b C    22.2955  -14.5679
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     8   9 1
            5     9  10 1
            6     9  11 2
            7     3   8 1 #Up
            8     4  12 1 #Up
            9     4   5 1
            10    5   6 1
            11    6  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24   7 1
BRACKET     1    20.7200  -15.9600   20.7200  -14.2100
            1    22.4000  -14.2100   22.4000  -15.9600
            1  7
  ORIGINAL  1    5   6
  REPEAT    1   13  14  15  16  17  18  19  20  21  22  23  24
///
ENTRY       D03420                      Drug
NAME        Cedelizumab (USAN/INN)
EFFICACY    Immunosuppressant
COMMENT     Monoclonal antibody
TARGET      CD4 [HSA:920] [KO:K06454]
DBLINKS     CAS: 156586-90-2
            PubChem: 17397560
///
ENTRY       D03421                      Drug
NAME        Cefaparole (USAN)
FORMULA     C19H19N5O5S3
EXACT_MASS  493.0548
MOL_WEIGHT  493.5797
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Cephalosporin antibiotic
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 51627-20-4
            PubChem: 17397561
            LigandBox: D03421
            NIKKAJI: J11.175I
ATOM        32
            1   C1y C    18.6757  -15.0977
            2   N1y N    18.6757  -16.4965
            3   C2y C    19.8872  -17.1957
            4   C2y C    21.0986  -16.4965
            5   C1x C    21.0986  -15.0977
            6   S2x S    19.8872  -14.3983
            7   C1y C    17.2768  -15.0977
            8   C5x C    17.2768  -16.4965
            9   N1b N    16.0656  -14.3983
            10  C5a C    14.8541  -15.0977
            11  O5a O    14.8541  -16.4965
            12  O5x O    16.0656  -17.1957
            13  C1c C    13.6426  -14.3983
            14  C1b C    22.3286  -17.2069
            15  C6a C    19.8872  -18.5944
            16  O6a O    18.6589  -19.3037
            17  O6a O    21.0816  -19.2842
            18  C8y C    12.4117  -15.1094
            19  C8x C    11.2018  -14.4108
            20  C8x C     9.9919  -15.1094
            21  C8y C     9.9919  -16.5064
            22  C8x C    11.2018  -17.2049
            23  C8x C    12.4117  -16.5064
            24  N1a N    13.6426  -12.9949
            25  S2a S    23.5449  -16.5049
            26  C8y C    24.7560  -17.2044
            27  N5x N    25.1626  -18.5406
            28  N5x N    26.5620  -18.5708
            29  C8y C    27.0232  -17.2492
            30  S2x S    25.9088  -16.4022
            31  O1a O     8.7882  -17.2014
            32  C1a C    28.4224  -17.2492
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   21  31 1
            35   29  32 1
///
ENTRY       D03422                      Drug
NAME        Cefazaflur sodium (USAN)
FORMULA     C13H12F3N6O4S3. Na
EXACT_MASS  491.9932
MOL_WEIGHT  492.4522
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 52123-49-6
            PubChem: 17397562
            LigandBox: D03422
            NIKKAJI: J9.783G
ATOM        30
            1   C1y C    27.2932  -14.1942
            2   N1y N    27.2932  -15.5936
            3   C2y C    28.5051  -16.2931
            4   C2y C    29.7170  -15.5936
            5   C1x C    29.7170  -14.1942
            6   S2x S    28.5051  -13.4945
            7   C1y C    25.8937  -14.1942
            8   C5x C    25.8937  -15.5936
            9   N1b N    24.6819  -13.4945
            10  C5a C    23.4699  -14.1942
            11  O5a O    23.4699  -15.5936
            12  O5x O    24.6819  -16.2931
            13  C1b C    22.2580  -13.4945
            14  C1b C    30.9475  -16.3043
            15  C6a C    28.5051  -17.6923
            16  O6a O    27.2764  -18.4019
            17  O6a O    29.7000  -18.3824 #-
            18  S2a S    21.0266  -14.2059
            19  C1d C    19.8162  -13.5070
            20  S2a S    32.1643  -15.6020
            21  C8y C    33.3760  -16.3018
            22  N5x N    33.8133  -17.6290
            23  N5x N    35.2137  -17.6269
            24  N5x N    35.6443  -16.2945
            25  N4y N    34.5103  -15.4731
            26  X   F    18.6039  -12.8071
            27  X   F    20.5138  -12.2986
            28  X   F    19.1141  -14.7231
            29  C1a C    34.5074  -14.0700
            30  Z   Na   31.2171  -18.4068 #+
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28   19  26 1
            29   19  27 1
            30   19  28 1
            31   25  29 1
///
ENTRY       D03423                      Drug
NAME        Cefbuperazone (USAN/INN)
FORMULA     C22H29N9O9S2
EXACT_MASS  627.153
MOL_WEIGHT  627.6506
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC13
            Chemical structure group: DG00568
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 76610-84-9
            PubChem: 17397563
            ChEBI: 135856
            LigandBox: D03423
            NIKKAJI: J34.489C
ATOM        42
            1   C1y C    29.6623  -15.4821
            2   N1y N    29.6623  -16.8556
            3   C2y C    30.8518  -17.5422
            4   C2y C    32.0413  -16.8556
            5   C1x C    32.0413  -15.4821
            6   S2x S    30.8518  -14.7954
            7   C1z C    28.2888  -15.4821
            8   C5x C    28.2888  -16.8556
            9   N1b N    27.0995  -14.7954
            10  C5a C    25.9099  -15.4821
            11  O5a O    25.9099  -16.8556
            12  O5x O    27.0995  -17.5422
            13  C1c C    24.7205  -14.7954
            14  C1b C    33.2490  -17.5532
            15  C6a C    30.8518  -18.9154
            16  O6a O    29.6458  -19.6118
            17  O6a O    32.0246  -19.5926
            18  N1b N    23.5119  -15.4936
            19  C5a C    22.3239  -14.8076
            20  N1y N    21.1359  -15.4936
            21  C1c C    24.7205  -13.0740
            22  S2a S    34.4432  -16.8638
            23  C8y C    35.6324  -17.5507
            24  N5x N    36.0989  -18.8413
            25  N5x N    37.4726  -18.7996
            26  N5x N    37.8575  -17.4802
            27  N4y N    36.7217  -16.7065
            28  O2a O    28.2888  -13.2840
            29  C1a C    29.4757  -12.5987
            30  O1a O    25.9030  -12.3914
            31  C1a C    23.5383  -12.3915
            32  O5a O    22.3240  -13.4345
            33  C5x C    19.9564  -14.8125
            34  C5x C    18.7666  -15.4994
            35  N1y N    18.7665  -16.8733
            36  C1x C    19.9461  -17.5543
            37  C1x C    21.1358  -16.8675
            38  O5x O    19.9564  -13.4347
            39  O5x O    17.5585  -14.8016
            40  C1b C    17.5621  -17.5688
            41  C1a C    16.3777  -16.8851
            42  C1a C    36.7217  -15.3078
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   13  21 1
            23   14  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   23  27 1
            30    7  28 1 #Down
            31   28  29 1
            32   21  30 1 #Down
            33   21  31 1
            34   19  32 2
            35   20  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   20  37 1
            41   33  38 2
            42   34  39 2
            43   35  40 1
            44   40  41 1
            45   27  42 1
///
ENTRY       D03424                      Drug
NAME        Cefetamet (USAN/INN)
FORMULA     C14H15N5O5S2
EXACT_MASS  397.0515
MOL_WEIGHT  397.4294
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DD10
            Chemical structure group: DG00579
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 65052-63-3
            PubChem: 17397564
            ChEBI: 135629
            LigandBox: D03424
            NIKKAJI: J23.711F
ATOM        26
            1   C1y C    27.7796  -18.8260
            2   N1y N    27.7796  -20.2192
            3   C2y C    28.9863  -20.9157
            4   C2y C    30.1928  -20.2192
            5   C1x C    30.1928  -18.8260
            6   S2x S    28.9863  -18.1294
            7   C1y C    26.3864  -18.8260
            8   C5x C    26.3864  -20.2192
            9   N1b N    25.1801  -18.1294
            10  C5a C    23.9734  -18.8260
            11  O5a O    23.9734  -20.2192
            12  O5x O    25.1801  -20.9157
            13  C2c C    22.7669  -18.1294
            14  C1a C    31.4179  -20.9268
            15  C8y C    21.5409  -18.8376
            16  C8x C    20.4073  -18.0047
            17  S2x S    19.2601  -18.8241
            18  C8y C    19.6849  -20.1684
            19  N5x N    21.0945  -20.1798
            20  N2b N    22.7668  -16.7149
            21  C6a C    28.9863  -22.3256
            22  O6a O    30.2036  -23.0283
            23  O6a O    27.7707  -23.0275
            24  N1a N    18.8518  -21.2958
            25  O2a O    23.9600  -16.0259
            26  C1a C    23.9600  -14.6259
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   20  25 1
            28   25  26 1
///
ENTRY       D03425                      Drug
NAME        Cefetecol (USAN)
FORMULA     C20H17N5O9S2. 4H2O
EXACT_MASS  607.089
MOL_WEIGHT  607.5682
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
EFFICACY    Antibacterial
COMMENT     Cphalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 127182-67-6
            PubChem: 17397565
            LigandBox: D03425
ATOM        40
            1   O0  O    25.0600  -14.9800
            2   N1y N    20.2300  -18.9700
            3   C1y C    20.2300  -17.5700
            4   C2y C    21.4200  -19.6700
            5   C5x C    18.8300  -18.9700
            6   C1y C    18.8300  -17.5700
            7   S2x S    21.4200  -16.8700
            8   C2x C    22.6800  -18.9700
            9   C6a C    21.4200  -21.0700
            10  C1x C    22.6800  -17.5700
            11  O6a O    20.1600  -21.7700
            12  O6a O    22.6100  -21.7700
            13  O5x O    17.8500  -19.9500
            14  N1b N    17.6400  -16.8700
            15  C5a C    16.4500  -17.5700
            16  C2c C    15.2600  -16.8700
            17  O5a O    16.4500  -18.9700
            18  C8y C    14.0700  -17.5700
            19  N2b N    15.2600  -15.4700
            20  O2a O    16.4500  -14.7700
            21  N5x N    12.8800  -16.8000
            22  C8y C    11.8300  -17.6400
            23  S2x S    12.3200  -18.9000
            24  C8x C    13.6500  -18.9000
            25  N1a N    10.6400  -16.9400
            26  C1c C    16.4500  -13.3700
            27  C6a C    17.6624  -12.6700
            28  C8y C    15.2376  -12.6700
            29  O6a O    18.8579  -13.3604
            30  O6a O    17.6625  -11.2702
            31  C8x C    15.2376  -11.2702
            32  C8x C    14.0251  -10.5702
            33  C8y C    12.8127  -11.2702
            34  C8y C    12.8127  -12.6700
            35  C8x C    14.0251  -13.3700
            36  O1a O    11.5982  -10.5690
            37  O1a O    11.5982  -13.3712
            38  O0  O    25.0600  -14.9800
            39  O0  O    25.0600  -14.9800
            40  O0  O    25.0600  -14.9800
BOND        39
            1     5   6 1
            2     8  10 1
            3     2   3 1
            4     2   4 1
            5     2   5 1
            6     3   6 1
            7     3   7 1
            8     4   8 2
            9     4   9 1
            10    7  10 1
            11    9  11 1
            12    9  12 2
            13    5  13 2
            14    6  14 1 #Up
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   16  19 2
            20   19  20 1
            21   18  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   18  24 2
            26   25  22 1
            27   26  20 1 #Up
            28   26  27 1
            29   26  28 1
            30   27  29 1
            31   27  30 2
            32   28  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   28  35 1
            38   33  36 1
            39   34  37 1
BRACKET     1    23.1700  -15.8200   23.1700  -14.0700
            1    25.9000  -14.0700   25.9000  -15.8200
            1  4
  ORIGINAL  1    1
  REPEAT    1   39  40  41
///
ENTRY       D03426                      Drug
NAME        Cefonicid monosodium (USAN)
FORMULA     C18H17N6O8S3. Na
EXACT_MASS  564.0168
MOL_WEIGHT  564.5477
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC06
            Chemical structure group: DG00562
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 71420-79-6
            PubChem: 17397566
            LigandBox: D03426
ATOM        36
            1   C1y C    28.1163  -14.8861
            2   N1y N    28.1163  -16.2847
            3   C2y C    29.3275  -16.9838
            4   C2y C    30.5388  -16.2847
            5   C1x C    30.5388  -14.8861
            6   S2x S    29.3275  -14.1868
            7   C1y C    26.7176  -14.8861
            8   C5x C    26.7176  -16.2847
            9   N1b N    25.5066  -14.1868
            10  C5a C    24.2952  -14.8861
            11  O5a O    24.2952  -16.2847
            12  O5x O    25.5066  -16.9838
            13  C1c C    23.0840  -14.1868
            14  C1b C    31.7686  -16.9949
            15  C6a C    29.3275  -18.3822
            16  O6a O    28.0995  -19.0914
            17  O6a O    30.5218  -19.0719
            18  C8y C    21.8533  -14.8977
            19  C8x C    20.6435  -14.1992
            20  C8x C    19.4338  -14.8977
            21  C8x C    19.4338  -16.2945
            22  C8x C    20.6435  -16.9930
            23  C8x C    21.8533  -16.2945
            24  O1a O    23.0840  -12.7836
            25  S2a S    32.9847  -16.2931
            26  C8y C    34.1957  -16.9925
            27  N5x N    34.6194  -18.2378
            28  N5x N    36.0186  -18.2682
            29  N5x N    36.4800  -16.9469
            30  N4y N    35.3659  -16.0999
            31  C1b C    35.3646  -14.6899
            32  S4a S    36.5611  -13.9977
            33  O1d O    37.7736  -13.2977 #-
            34  O1d O    35.8565  -12.7782
            35  O1d O    37.2572  -15.2024
            36  Z   Na   39.2700  -13.3000 #+
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       D03427                      Drug
NAME        Cefpimizole (USAN/INN)
FORMULA     C28H26N6O10S2
EXACT_MASS  670.1152
MOL_WEIGHT  670.6702
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
REMARK      Chemical structure group: DG01207
EFFICACY    Antibacterial
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 84880-03-5
            PubChem: 17397567
            LigandBox: D03427
            NIKKAJI: J355.525I
ATOM        46
            1   C1y C    18.0179  -16.6282
            2   N1y N    18.0179  -17.9647
            3   C2y C    19.2138  -18.6682
            4   C2y C    20.4096  -17.9647
            5   C1x C    20.4096  -16.6282
            6   S2x S    19.2138  -15.9248
            7   C1y C    16.6111  -16.6282
            8   C5x C    16.6111  -17.9647
            9   N1b N    15.4153  -15.9248
            10  C5a C    14.2195  -16.6282
            11  O5a O    14.2195  -17.9647
            12  O5x O    15.4153  -18.6682
            13  C1c C    13.0236  -15.9248
            14  C1b C    21.6758  -18.6682
            15  C6a C    19.2138  -20.0750
            16  O6a O    18.0179  -20.7784
            17  O6a O    20.4096  -20.7784 #-
            18  N1b N    11.8278  -16.6282
            19  C5a C    10.6320  -15.9248
            20  O5a O    10.6320  -14.5179
            21  N5y N    22.8716  -17.9647 #+
            22  C8x C    24.1377  -18.6682
            23  C8x C    25.3336  -17.9647
            24  C8y C    25.3336  -16.5579
            25  C8x C    24.1377  -15.8545
            26  C8x C    22.8716  -16.5579
            27  C1b C    26.5997  -15.8545
            28  C1b C    27.7955  -16.5579
            29  S4a S    28.9914  -15.8545
            30  O1d O    30.1872  -15.1510
            31  O1d O    29.6948  -17.1206
            32  O1d O    28.2879  -14.6586
            33  C8y C    13.0236  -14.4476
            34  C8x C    14.2195  -13.7442
            35  C8x C    14.2195  -12.3373
            36  C8x C    13.0236  -11.6339
            37  C8x C    11.8278  -12.3373
            38  C8x C    11.8278  -13.7442
            39  C8y C     9.3658  -16.6282
            40  N4x N     8.2403  -15.7841
            41  C8x C     7.0445  -16.6282
            42  N5x N     7.5369  -17.9647
            43  C8y C     8.9438  -17.9647
            44  C6a C     9.7754  -19.0995
            45  O6a O    11.1872  -19.0859
            46  O6a O     9.1516  -20.3449
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 2
            22   14  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   29  32 2
            35   13  33 1 #Down
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   33  38 1
            42   19  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   39  43 2
            48   43  44 1
            49   44  45 1
            50   44  46 2
///
ENTRY       D03428                      Drug
NAME        Cefpiramide (USP/INN);
            CPM
FORMULA     C25H24N8O7S2
EXACT_MASS  612.1209
MOL_WEIGHT  612.6375
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      ATC code: J01DD11
            Chemical structure group: DG00580
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 70797-11-4
            PubChem: 17397568
            ChEBI: 59213
            LigandBox: D03428
            NIKKAJI: J32.869C
ATOM        42
            1   C1y C    30.5354  -22.8349
            2   N1y N    30.5354  -24.2027
            3   C2y C    31.7200  -24.8864
            4   C2y C    32.9045  -24.2027
            5   C1x C    32.9045  -22.8349
            6   S2x S    31.7200  -22.1511
            7   C1y C    29.1676  -22.8349
            8   C5x C    29.1676  -24.2027
            9   N1b N    27.9833  -22.1511
            10  C5a C    26.7988  -22.8349
            11  O5a O    26.7988  -24.2027
            12  O5x O    27.9833  -24.8864
            13  C1c C    25.6143  -22.1511
            14  C1b C    34.1071  -24.8974
            15  C6a C    31.7200  -26.2540
            16  O6a O    30.5190  -26.9475
            17  O6a O    32.8878  -26.9283
            18  N1b N    24.4107  -22.8464
            19  C5a C    23.2276  -22.1633
            20  S2a S    35.2963  -24.2109
            21  C8y C    36.4805  -24.8949
            22  N5x N    36.9451  -26.2501
            23  N5x N    38.3131  -26.2083
            24  N5x N    38.6965  -24.8247
            25  N4y N    37.5653  -24.0543
            26  C1a C    37.5653  -22.6615
            27  C8y C    22.0111  -22.8654
            28  C8y C    25.6140  -20.7200
            29  C8x C    26.8308  -20.0171
            30  C8x C    26.8305  -18.6171
            31  C8y C    25.6179  -17.9174
            32  C8x C    24.4011  -18.6203
            33  C8x C    24.4014  -20.0203
            34  O1a O    25.6176  -16.5200
            35  O5a O    23.2280  -20.7901
            36  C8y C    20.7867  -22.1578
            37  C8x C    19.5740  -22.8573
            38  C8y C    19.5734  -24.2573
            39  N5x N    20.7978  -24.9649
            40  C8x C    22.0106  -24.2654
            41  O1a O    20.7873  -20.7900
            42  C1a C    18.3671  -24.9534
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28   25  26 1
            29   19  27 1
            30   13  28 1 #Down
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   19  35 2
            39   27  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   27  40 1
            45   36  41 1
            46   38  42 1
///
ENTRY       D03429                      Drug
NAME        Cefquinome sulfate (USAN)
FORMULA     C23H25N6O5S2. H2SO4
EXACT_MASS  627.1002
MOL_WEIGHT  627.6903
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01433
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 118443-89-3
            PubChem: 17397569
            LigandBox: D03429
ATOM        41
            1   S4a S    32.4944  -20.2288
            2   O1d O    32.4944  -18.8193
            3   O1d O    31.0950  -20.2154
            4   O1d O    33.8932  -20.2222
            5   O1d O    32.4870  -21.6215
            6   C1y C    23.4008  -17.0311
            7   N1y N    23.4008  -18.4275
            8   C2y C    24.5876  -19.1259
            9   C2y C    25.7748  -18.4275
            10  C1x C    25.7748  -17.0311
            11  S2x S    24.5876  -16.3327
            12  C1y C    22.0041  -17.0311
            13  C5x C    22.0041  -18.4275
            14  N1b N    20.7474  -16.3327
            15  C5a C    19.5604  -17.0311
            16  O5a O    19.5604  -18.4275
            17  O5x O    20.7474  -19.1259
            18  C2c C    18.3733  -16.3327
            19  C1b C    27.0316  -19.1259
            20  C8y C    17.1164  -17.0311
            21  C8x C    16.0691  -16.1931
            22  S2x S    14.8820  -16.9612
            23  C8y C    15.3010  -18.3577
            24  N5x N    16.6974  -18.3577
            25  N2b N    18.3733  -14.9362
            26  C6a C    24.5876  -20.5223
            27  O6a O    25.7748  -21.2206
            28  O6a O    23.3308  -21.2206
            29  N1a N    14.4631  -19.4748
            30  N5y N    28.2283  -18.4084 #+
            31  C8x C    29.4418  -19.1090
            32  C8x C    30.6552  -18.4084
            33  C8x C    30.6552  -17.0072
            34  C8y C    29.4418  -16.3067
            35  C8y C    28.2283  -17.0072
            36  C1x C    29.4418  -14.9054
            37  C1x C    28.2283  -14.2049
            38  C1x C    27.0148  -14.9054
            39  C1x C    27.0148  -16.3067
            40  O2a O    19.5868  -14.2421
            41  C1a C    20.7944  -14.9459
BOND        44
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13    7  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   13  17 2
            18   15  18 1
            19    9  19 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   20  24 1
            26   18  25 2
            27    8  26 1
            28   26  27 1
            29   26  28 2
            30   23  29 1
            31   19  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   30  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   35  39 1
            43   25  40 1
            44   40  41 1
///
ENTRY       D03430                      Drug
NAME        Ceftiofur hydrochloride (USAN)
FORMULA     C19H17N5O7S3. HCl
EXACT_MASS  559.0057
MOL_WEIGHT  560.0235
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01434
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 103980-44-5
            PubChem: 17397570
            LigandBox: D03430
ATOM        35
            1   X   Cl   18.9419  -22.5693
            2   C1y C    24.9542  -18.8125
            3   N1y N    24.9542  -20.2046
            4   C2y C    26.1600  -20.9006
            5   C2y C    27.3656  -20.2046
            6   C1x C    27.3656  -18.8125
            7   S2x S    26.1600  -18.1164
            8   C1y C    23.5619  -18.8125
            9   C5x C    23.5619  -20.2046
            10  N1b N    22.3565  -18.1164
            11  C5a C    21.1507  -18.8125
            12  O5a O    21.1507  -20.2046
            13  O5x O    22.3565  -20.9006
            14  C2c C    19.9450  -18.1164
            15  C1b C    28.5898  -20.9118
            16  C8y C    18.7201  -18.8240
            17  C8x C    17.5872  -17.9918
            18  S2x S    16.4409  -18.8106
            19  C8y C    16.8654  -20.2237
            20  N5x N    18.2739  -20.2352
            21  N2b N    19.9449  -16.7028
            22  C6a C    26.1600  -22.3095
            23  O6a O    27.3763  -23.0117
            24  O6a O    24.9453  -23.0109
            25  S2a S    29.7637  -20.2348
            26  C5a C    30.9669  -20.9302
            27  C8y C    32.1521  -20.2468
            28  C8x C    32.1521  -18.8459
            29  O2x O    33.4843  -20.6797
            30  C8x C    34.3077  -19.5463
            31  C8x C    33.4843  -18.4131
            32  N1a N    16.0600  -21.3544
            33  O5a O    30.9666  -22.3152
            34  O2a O    21.1492  -16.0076
            35  C1a C    21.1492  -14.6076
BOND        37
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   14  21 2
            23    4  22 1
            24   22  23 1
            25   22  24 2
            26   15  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   27  29 1
            31   29  30 1
            32   30  31 2
            33   28  31 1
            34   19  32 1
            35   26  33 2
            36   21  34 1
            37   34  35 1
///
ENTRY       D03431                      Drug
NAME        Cefuroxime pivoxetil (USAN)
FORMULA     C23H28N4O11S
EXACT_MASS  568.1475
MOL_WEIGHT  568.5536
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DC02 S01AA27
            Chemical structure group: DG00558
            Product (DG00558): D00914<JP/US> D00915<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Cefuroxime [DR:D00262]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 100680-33-9
            PubChem: 17397571
            LigandBox: D03431
ATOM        39
            1   C1y C    32.5159  -16.7317
            2   N1y N    32.5159  -18.1006
            3   C2y C    33.7017  -18.7850
            4   C2y C    34.8871  -18.1006
            5   C1x C    34.8871  -16.7317
            6   S2x S    33.7017  -16.0472
            7   C1y C    31.1469  -16.7317
            8   C5x C    31.1469  -18.1006
            9   N1b N    29.9615  -16.0472
            10  C5a C    28.7759  -16.7317
            11  O5a O    28.7759  -18.1006
            12  O5x O    29.9615  -18.7850
            13  C2c C    27.5903  -16.0472
            14  C1b C    36.0907  -18.7959
            15  C7a C    33.7017  -21.1833
            16  O7a O    32.4994  -21.8775
            17  O6a O    34.8705  -21.8583
            18  C8y C    26.3858  -16.7431
            19  O2x O    25.2563  -15.9478
            20  C8x C    24.1464  -16.7765
            21  C8x C    24.5914  -18.0881
            22  C8x C    25.9764  -18.1403
            23  N2b N    27.5902  -14.6574
            24  O7a O    37.2931  -18.1023
            25  C7a C    38.4552  -18.7738
            26  N1a N    39.6253  -18.0985
            27  O6a O    38.4548  -20.1496
            28  C1c C    31.3212  -21.1969
            29  O7a O    30.1666  -21.8633
            30  C7a C    28.9936  -21.1857
            31  C1d C    27.8294  -21.8575
            32  C1a C    31.3209  -19.8036
            33  O6a O    28.9938  -19.8035
            34  C1a C    26.6186  -22.5566
            35  O2a O    27.1414  -20.6660
            36  C1a C    28.5396  -23.0875
            37  C1a C    25.7323  -20.6658
            38  O2a O    28.8066  -13.9551
            39  C1a C    28.8066  -12.5551
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 1
            18   15  17 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   28  32 1
            35   30  33 2
            36   31  34 1
            37   31  35 1
            38   31  36 1
            39   35  37 1
            40   23  38 1
            41   38  39 1
///
ENTRY       D03432                      Drug
NAME        Cefuzonam (INN)
FORMULA     C16H15N7O5S4
EXACT_MASS  513.0017
MOL_WEIGHT  513.5942
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01211
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 82219-78-1
            PubChem: 17397572
            ChEBI: 55488
            LigandBox: D03432
            NIKKAJI: J22.041H
ATOM        32
            1   N1y N    34.8713  -19.3091
            2   C1y C    34.8770  -17.9111
            3   C2y C    36.0822  -20.0111
            4   C5x C    33.4732  -19.3149
            5   C1y C    33.4732  -17.9111
            6   S2x S    36.0938  -17.2148
            7   C2y C    37.2988  -19.3208
            8   C6a C    36.0472  -21.4149
            9   O5x O    32.4787  -20.3094
            10  C1x C    37.3045  -17.9228
            11  C1b C    38.5037  -20.0285
            12  O6a O    34.7836  -22.1052
            13  O6a O    37.2054  -22.1227
            14  S2a S    39.7208  -19.3377
            15  C8y C    40.9417  -19.9934
            16  S2x S    41.3774  -21.3236
            17  C8x C    42.0772  -19.1676
            18  N5x N    43.2123  -19.9934
            19  N5x N    42.7769  -21.3236
            20  N1b N    32.2012  -17.2553
            21  C5a C    30.9912  -17.9720
            22  C2c C    29.7617  -17.2822
            23  O5a O    31.0103  -19.3781
            24  N2b N    29.7393  -15.8829
            25  O2a O    30.9477  -15.1634
            26  C1a C    32.1786  -15.8501
            27  C8y C    28.5715  -17.8877
            28  C8x C    28.1510  -19.2314
            29  S2x S    26.7440  -19.1930
            30  C8y C    26.2900  -17.9068
            31  N5x N    27.4204  -17.0715
            32  N1a N    24.9544  -17.4885
BOND        35
            1    14  15 1
            2     1   2 1
            3     1   3 1
            4     1   4 1
            5     2   5 1
            6    16  15 1
            7    15  17 2
            8    17  18 1
            9    18  19 2
            10   19  16 1
            11    2   6 1
            12    3   7 2
            13   20  21 1
            14    3   8 1
            15   21  22 1
            16    4   9 2
            17   21  23 2
            18    6  10 1
            19   22  24 2
            20    7  11 1
            21   24  25 1
            22    8  12 1
            23   25  26 1
            24    8  13 2
            25   22  27 1
            26    4   5 1
            27    7  10 1
            28   27  28 2
            29   28  29 1
            30   29  30 1
            31   30  31 2
            32   31  27 1
            33   11  14 1
            34   30  32 1
            35    5  20 1 #Up
///
ENTRY       D03433                      Drug
NAME        Celgosivir hydrochloride (USAN)
FORMULA     C12H21NO5. HCl
EXACT_MASS  295.1187
MOL_WEIGHT  295.7598
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01962  alpha-Glucosidase inhibitor, antiviral
EFFICACY    Antiviral, Maturation inhibitor
COMMENT     Maturation inhibitor
            Indolizidine alkaloid derivative
            Castanospermine [CPD:C02256] analog
TARGET      HCV envelope glycoprotein [KO:K22272]
DBLINKS     CAS: 141117-12-6
            PubChem: 17397573
            LigandBox: D03433
ATOM        19
            1   C1y C    23.2370  -16.9578
            2   C1y C    23.2370  -18.3126
            3   C1x C    24.4102  -18.9900
            4   N1y N    25.5835  -18.3126
            5   C1y C    25.5835  -16.9578
            6   C1y C    24.4102  -16.2804
            7   O1a O    22.0637  -16.2804
            8   O1a O    24.4102  -14.9258
            9   O7a O    22.0637  -18.9900
            10  C7a C    20.9068  -18.3219
            11  C1b C    19.7578  -18.9853
            12  O6a O    20.9067  -16.9581
            13  C1b C    18.6051  -18.3195
            14  C1a C    17.4540  -18.9840
            15  C1x C    26.8720  -18.7313
            16  C1x C    27.6684  -17.6352
            17  C1y C    26.8720  -16.5392
            18  O1a O    27.3110  -15.1880
            19  X   Cl   30.2818  -17.7030
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     6   8 1 #Down
            9     2   9 1 #Down
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15    4  15 1
            16   15  16 1
            17   16  17 1
            18    5  17 1
            19   17  18 1 #Up
///
ENTRY       D03434                      Drug
NAME        Cellulase (USAN)
EFFICACY    Digestant (enzyme)
DBLINKS     CAS: 9012-54-8
            PubChem: 17397574
            NIKKAJI: J209.125I
///
ENTRY       D03435                      Drug
NAME        Cellulose acetate (NF)
EFFICACY    Pharmaceutic aid (coating agent), Polymer membrane (insoluble)
DBLINKS     CAS: 9004-35-7
            PubChem: 17397575
            ChEBI: 145232
            NIKKAJI: J335.601I
///
ENTRY       D03436                      Drug
NAME        Cellulose, oxidized (JAN/USP);
            Surgicel (TN)
REMARK      Therapeutic category: 3325
            ATC code: B02BC02
            Chemical structure group: DG00168
            Product (DG00168): D03436<JP>
EFFICACY    Hemostatic (local)
TARGET      HBA [HSA:3039 3040] [KO:K13822]
            HBB [HSA:3043] [KO:K13823]
INTERACTION  
DBLINKS     CAS: 9032-53-5
            PubChem: 17397576
            NIKKAJI: J2.221.926J
///
ENTRY       D03437                      Drug
NAME        Cellulose sodium phosphate (USP);
            Calcibind (TN)
REMARK      ATC code: V03AG01
EFFICACY    Anti-urolithic
DBLINKS     CAS: 68444-58-6
            PubChem: 17397577
///
ENTRY       D03438                      Drug
NAME        Cephalexin hydrochloride (USP);
            Keftab (TN)
FORMULA     C16H17N3O4S. HCl. H2O
EXACT_MASS  401.0812
MOL_WEIGHT  401.8651
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB01
            Chemical structure group: DG00548
            Product (DG00548): D00263<JP> D00906<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 105879-42-3
            PubChem: 17397578
            LigandBox: D03438
ATOM        26
            1   C1y C    28.7441  -14.8853
            2   N1y N    28.7441  -16.2838
            3   C2y C    29.9553  -16.9829
            4   C2y C    31.1665  -16.2838
            5   C1x C    31.1665  -14.8853
            6   S2x S    29.9553  -14.1860
            7   C1y C    27.3456  -14.8853
            8   C5x C    27.3456  -16.2838
            9   N1b N    26.1345  -14.1860
            10  C5a C    24.9231  -14.8853
            11  O5a O    24.9231  -16.2838
            12  O5x O    26.1345  -16.9829
            13  C1c C    23.7120  -14.1860
            14  C1a C    32.3963  -16.9941
            15  C6a C    29.9553  -18.3813
            16  O6a O    28.7273  -19.0904
            17  O6a O    31.1495  -19.0709
            18  C8y C    22.4814  -14.8969
            19  C8x C    21.2718  -14.1985
            20  C8x C    20.0621  -14.8969
            21  C8x C    20.0621  -16.2937
            22  C8x C    21.2718  -16.9921
            23  C8x C    22.4814  -16.2937
            24  N1a N    23.7120  -12.7829
            25  O0  O    34.1455  -15.0437
            26  X   Cl   33.7400  -13.3700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       D03439                      Drug
NAME        Cephaloglycin (USAN);
            Cephaloglycin dihydrate;
            Kefocin (TN)
FORMULA     C18H19N3O6S. 2H2O
EXACT_MASS  441.1206
MOL_WEIGHT  441.4555
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
REMARK      Chemical structure group: DG01205
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: narrow spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 22202-75-1
            PubChem: 17397579
            LigandBox: D03439
            NIKKAJI: J244.455K
ATOM        30
            1   O0  O    37.5200  -17.5700
            2   C1y C    31.2057  -18.1112
            3   N1y N    31.2057  -19.5103
            4   C2y C    32.4173  -20.2097
            5   C2y C    33.6290  -19.5103
            6   C1x C    33.6290  -18.1112
            7   S2x S    32.4173  -17.4117
            8   C1y C    29.8065  -18.1112
            9   C5x C    29.8065  -19.5103
            10  N1b N    28.5950  -17.4117
            11  C5a C    27.3832  -18.1112
            12  O5a O    27.3832  -19.5103
            13  O5x O    28.5950  -20.2097
            14  C1c C    26.1716  -17.4117
            15  C1b C    34.8593  -20.2209
            16  C6a C    32.4173  -21.6086
            17  O6a O    31.1889  -22.3180
            18  O6a O    33.6120  -22.2985
            19  C8y C    24.9404  -18.1229
            20  C8x C    23.7303  -17.4242
            21  C8x C    22.5201  -18.1229
            22  C8x C    22.5201  -19.5202
            23  C8x C    23.7303  -20.2189
            24  C8x C    24.9404  -19.5202
            25  N1a N    26.1716  -16.0080
            26  O7a O    36.0758  -19.5187
            27  C7a C    37.2872  -20.2184
            28  C1a C    38.4676  -19.5371
            29  O6a O    37.2874  -21.6370
            30  O0  O    37.5200  -17.5700
BOND        30
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15    5  15 1
            16    4  16 1
            17   16  17 2
            18   16  18 1
            19   14  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   14  25 1 #Up
            27   15  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
BRACKET     1    35.3500  -18.4100   35.3500  -16.6600
            1    38.2200  -16.6600   38.2200  -18.4100
            1  2
  ORIGINAL  1    1
  REPEAT    1   31
///
ENTRY       D03440                      Drug
NAME        Ceronapril (USAN/INN)
FORMULA     C21H33N2O6P
EXACT_MASS  440.2076
MOL_WEIGHT  440.4703
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 111223-26-8
            PubChem: 17397580
            ChEBI: 177391
            LigandBox: D03440
            NIKKAJI: J304.212J
ATOM        30
            1   N1y N    39.2629  -19.3281
            2   C1x C    40.5499  -19.8956
            3   C5a C    38.0519  -20.0242
            4   C1y C    39.4149  -17.9357
            5   C1x C    41.4860  -18.8543
            6   C1c C    36.8409  -19.3221
            7   O5a O    38.0519  -21.4225
            8   C1x C    40.7898  -17.6432
            9   O2b O    35.6241  -20.0242
            10  C1b C    36.8409  -17.9240
            11  P1b P    34.4131  -19.3221
            12  C1b C    33.2020  -20.0184
            13  C1b C    31.9910  -19.3221
            14  C1b C    30.7800  -20.0184
            15  C1b C    29.5690  -19.3164
            16  C8y C    28.3523  -20.0184
            17  O1c O    33.2005  -18.6221
            18  O1c O    35.6256  -18.6221
            19  C8x C    27.1405  -19.3183
            20  C8x C    25.9278  -20.0181
            21  C8x C    25.9274  -21.4182
            22  C8x C    27.1391  -22.1183
            23  C8x C    28.3519  -21.4185
            24  C1b C    35.6111  -17.2140
            25  C1b C    35.6111  -15.8140
            26  C1b C    34.4155  -15.1237
            27  C6a C    39.4149  -16.5357
            28  O6a O    40.6304  -15.8340
            29  O6a O    38.1920  -15.8297
            30  N1a N    34.4155  -13.7237
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    5   8 1
            17   11  17 1
            18   11  18 2
            19   16  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   16  23 1
            25   10  24 1
            26   24  25 1
            27   25  26 1
            28    4  27 1 #Down
            29   27  28 1
            30   27  29 2
            31   26  30 1
///
ENTRY       D03441                      Drug
NAME        Certolizumab pegol (USAN/INN);
            Certolizumab pegol (genetical recombination) (JAN);
            Cimzia (TN)
FORMULA     C2115H3252N556O673S16
EXACT_MASS  47719.2868
MOL_WEIGHT  47748.8128
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AB05
            Product: D03441<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Anti-TNF-alpha antibody
  DISEASE   Crohn's disease [DS:H00286]
            Rheumatoid arthritis [DS:H00630]
            Psoriatic arthritis [DS:H01507]
            Ankylosing spondylitis [DS:H01674]
COMMENT     Monoclonal antibody
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 428863-50-7
            PubChem: 17397581
///
ENTRY       D03442                      Drug
NAME        Ceruletide (USAN/INN)
FORMULA     C58H73N13O21S2
EXACT_MASS  1351.4485
MOL_WEIGHT  1352.4047
REMARK      ATC code: V04CC04
            Chemical structure group: DG01165
EFFICACY    Stimulant (gastric secretory)
TARGET      CCKAR [HSA:886] [KO:K04194]
DBLINKS     CAS: 17650-98-5
            PubChem: 17397582
            ChEBI: 59219
            LigandBox: D03442
            NIKKAJI: J3.143G
ATOM        94
            1   C1y C    17.6954  -19.4210
            2   N1x N    16.4196  -18.8530
            3   C5x C    15.4852  -19.8908
            4   C1x C    16.1834  -21.1001
            5   C1x C    17.5494  -20.8097
            6   O5x O    14.0747  -19.7422
            7   C5a C    18.9047  -18.7228
            8   N1b N    20.1141  -19.4210
            9   C1c C    21.3235  -18.7228
            10  C5a C    22.5328  -19.4210
            11  N1b N    23.7422  -18.7228
            12  C1c C    24.9515  -19.4210
            13  C5a C    26.1608  -18.7228
            14  N1b N    27.3702  -19.4210
            15  C1c C    28.5795  -18.7228
            16  C5a C    29.7889  -19.4210
            17  N1b N    30.9982  -18.7228
            18  C1c C    32.2075  -19.4210
            19  C5a C    33.4170  -18.7228
            20  N1b N    34.6263  -19.4210
            21  C1b C    35.8356  -18.7228
            22  C5a C    37.0450  -19.4210
            23  N1b N    38.2543  -18.7228
            24  C1c C    39.4636  -19.4210
            25  C5a C    40.6730  -18.7228
            26  N1b N    41.8824  -19.4210
            27  C1c C    43.0917  -18.7228
            28  C5a C    44.3011  -19.4210
            29  N1b N    45.5104  -18.7228
            30  C1c C    46.7198  -19.4210
            31  C5a C    47.9291  -18.7228
            32  N1b N    49.1384  -19.4210
            33  C1c C    50.3479  -18.7228
            34  C5a C    51.5572  -19.4210
            35  N1a N    52.7665  -18.7228
            36  O5a O    18.9047  -17.3266
            37  O5a O    22.5328  -20.8173
            38  O5a O    26.1608  -17.3265
            39  O5a O    29.7889  -20.8173
            40  O5a O    33.4170  -17.3264
            41  O5a O    37.0450  -20.8174
            42  O5a O    40.6730  -17.3264
            43  O5a O    44.3011  -20.8174
            44  O5a O    47.9291  -17.3264
            45  O5a O    51.5572  -20.8174
            46  C1b C    24.9515  -20.8174
            47  C1b C    21.3235  -17.3264
            48  C1b C    28.5795  -17.3264
            49  C1b C    50.3479  -17.3266
            50  C1b C    43.0917  -17.3265
            51  C1b C    46.7198  -20.8172
            52  C1b C    39.4636  -20.8173
            53  C1b C    22.5349  -16.6269
            54  C5a C    22.5349  -15.2319
            55  N1a N    23.7279  -14.5430
            56  O5a O    21.3092  -14.5241
            57  C6a C    26.1649  -21.5179
            58  O6a O    27.3593  -20.8282
            59  O6a O    26.1649  -22.9119
            60  C8y C    29.7949  -16.6246
            61  C8x C    30.9904  -17.3150
            62  C8x C    32.1998  -16.6169
            63  C8y C    32.2000  -15.2204
            64  C8x C    31.0044  -14.5301
            65  C8x C    29.7950  -15.2282
            66  O2a O    33.4180  -14.5171
            67  S4a S    33.4179  -13.1372
            68  O1d O    33.4179  -11.7407
            69  O1d O    32.0089  -13.1372
            70  O1d O    34.8017  -13.1371
            71  C8y C    40.6851  -21.5226
            72  C8y C    40.8299  -22.9025
            73  C8y C    42.1871  -23.1912
            74  N4x N    42.8810  -21.9896
            75  C8x C    41.9527  -20.9585
            76  C8x C    39.8954  -23.9401
            77  C8x C    40.3267  -25.2682
            78  C8x C    41.6839  -25.5569
            79  C8x C    42.6184  -24.5193
            80  C1b C    44.3152  -16.6201
            81  S2a S    44.3150  -15.2318
            82  C1a C    45.5112  -14.5410
            83  C6a C    47.9452  -21.5249
            84  O6a O    49.1457  -20.8318
            85  O6a O    47.9450  -22.9120
            86  C8y C    51.5752  -16.6177
            87  C8x C    52.7768  -17.3114
            88  C8x C    53.9861  -16.6131
            89  C8x C    53.9860  -15.2166
            90  C8x C    52.7845  -14.5230
            91  C8x C    51.5752  -15.2212
            92  C1c C    32.2073  -20.7900
            93  O1a O    30.9893  -21.4930
            94  C1a C    33.4142  -21.4870
BOND        98
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7  36 2
            36   10  37 2
            37   13  38 2
            38   16  39 2
            39   19  40 2
            40   22  41 2
            41   25  42 2
            42   28  43 2
            43   31  44 2
            44   34  45 2
            45   12  46 1 #Down
            46    9  47 1 #Up
            47   15  48 1 #Up
            48   33  49 1 #Up
            49   27  50 1 #Up
            50   30  51 1 #Down
            51   24  52 1 #Down
            52   47  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 2
            56   46  57 1
            57   57  58 1
            58   57  59 2
            59   48  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   64  65 2
            65   60  65 1
            66   63  66 1
            67   66  67 1
            68   67  68 2
            69   67  69 2
            70   67  70 1
            71   52  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   71  75 2
            77   72  76 2
            78   76  77 1
            79   77  78 2
            80   78  79 1
            81   73  79 2
            82   50  80 1
            83   80  81 1
            84   81  82 1
            85   51  83 1
            86   83  84 1
            87   83  85 2
            88   49  86 1
            89   86  87 2
            90   87  88 1
            91   88  89 2
            92   89  90 1
            93   90  91 2
            94   86  91 1
            95    1   7 1 #Down
            96   18  92 1
            97   92  93 1 #Up
            98   92  94 1
///
ENTRY       D03443                      Drug
NAME        Ceruletide diethylamine (USAN);
            Tymtran (TN)
FORMULA     C58H73N13O21S2. (C4H11N)x
REMARK      ATC code: V04CC04
            Chemical structure group: DG01165
EFFICACY    Stimulant (gastric secretory)
TARGET      CCKAR [HSA:886] [KO:K04194]
DBLINKS     CAS: 71247-25-1
            PubChem: 17397583
            ChEBI: 59223
            LigandBox: D03443
            NIKKAJI: J311.513E
ATOM        99
            1   C1y C     5.4079  -16.7502
            2   N1x N     4.1282  -16.1805
            3   C5x C     3.1909  -17.2215
            4   C1x C     3.8912  -18.4344
            5   C1x C     5.2614  -18.1432
            6   O5x O     1.7761  -17.0724
            7   C5a C     6.6208  -16.0499
            8   N1b N     7.8339  -16.7502
            9   C1c C     9.0469  -16.0499
            10  C5a C    10.2600  -16.7502
            11  N1b N    11.4731  -16.0499
            12  C1c C    12.6860  -16.7502
            13  C5a C    13.8990  -16.0499
            14  N1b N    15.1121  -16.7502
            15  C1c C    16.3251  -16.0499
            16  C5a C    17.5382  -16.7502
            17  N1b N    18.7512  -16.0499
            18  C1c C    19.9642  -16.7502
            19  C5a C    21.1774  -16.0499
            20  N1b N    22.3904  -16.7502
            21  C1b C    23.6034  -16.0499
            22  C5a C    24.8165  -16.7502
            23  N1b N    26.0295  -16.0499
            24  C1c C    27.2424  -16.7502
            25  C5a C    28.4556  -16.0499
            26  N1b N    29.6687  -16.7502
            27  C1c C    30.8817  -16.0499
            28  C5a C    32.0948  -16.7502
            29  N1b N    33.3078  -16.0499
            30  C1c C    34.5209  -16.7502
            31  C5a C    35.7338  -16.0499
            32  N1b N    36.9468  -16.7502
            33  C1c C    38.1600  -16.0499
            34  C5a C    39.3730  -16.7502
            35  N1a N    40.5860  -16.0499
            36  O5a O     6.6208  -14.6494
            37  O5a O    10.2600  -18.1508
            38  O5a O    13.8990  -14.6493
            39  O5a O    17.5382  -18.1508
            40  O5a O    21.1774  -14.6492
            41  O5a O    24.8165  -18.1509
            42  O5a O    28.4556  -14.6492
            43  O5a O    32.0948  -18.1509
            44  O5a O    35.7338  -14.6492
            45  O5a O    39.3730  -18.1509
            46  C1b C    12.6860  -18.1509
            47  C1b C     9.0469  -14.6492
            48  C1b C    16.3251  -14.6492
            49  C1b C    38.1600  -14.6494
            50  C1b C    30.8817  -14.6493
            51  C1b C    34.5209  -18.1507
            52  C1b C    27.2424  -18.1508
            53  C1b C    10.2621  -13.9476
            54  C5a C    10.2621  -12.5483
            55  N1a N    11.4588  -11.8573
            56  O5a O     9.0326  -11.8384
            57  C6a C    13.9031  -18.8535
            58  O6a O    15.1012  -18.1617
            59  O6a O    13.9031  -20.2518
            60  C8y C    17.5442  -13.9453
            61  C8x C    18.7434  -14.6378
            62  C8x C    19.9565  -13.9376
            63  C8y C    19.9567  -12.5368
            64  C8x C    18.7574  -11.8444
            65  C8x C    17.5443  -12.5446
            66  O2a O    21.1784  -11.8313
            67  S4a S    21.1783  -10.4472
            68  O1d O    21.1783   -9.0465
            69  O1d O    19.7650  -10.4472
            70  O1d O    22.5663  -10.4471
            71  C8y C    28.4678  -18.8582
            72  C8y C    28.6130  -20.2424
            73  C8y C    29.9744  -20.5319
            74  N4x N    30.6704  -19.3267
            75  C8x C    29.7392  -18.2924
            76  C8x C    27.6756  -21.2831
            77  C8x C    28.1083  -22.6153
            78  C8x C    29.4696  -22.9049
            79  C8x C    30.4070  -21.8641
            80  C1b C    32.1090  -13.9408
            81  S2a S    32.1088  -12.5482
            82  C1a C    33.3086  -11.8553
            83  C6a C    35.7500  -18.8605
            84  O6a O    36.9541  -18.1653
            85  O6a O    35.7498  -20.2519
            86  C8y C    39.3910  -13.9384
            87  C8x C    40.5963  -14.6342
            88  C8x C    41.8093  -13.9337
            89  C8x C    41.8092  -12.5330
            90  C8x C    40.6040  -11.8373
            91  C8x C    39.3910  -12.5376
            92  C1c C    19.9640  -18.1235
            93  O1a O    18.7424  -18.8285
            94  C1a C    21.1746  -18.8226
            95  C1a C    29.6800  -10.0100
            96  C1b C    30.9400   -9.3100
            97  N1b N    32.1300  -10.0100
            98  C1b C    33.3200   -9.3100
            99  C1a C    34.5800  -10.0100
BOND        102
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7  36 2
            36   10  37 2
            37   13  38 2
            38   16  39 2
            39   19  40 2
            40   22  41 2
            41   25  42 2
            42   28  43 2
            43   31  44 2
            44   34  45 2
            45   12  46 1 #Down
            46    9  47 1 #Up
            47   15  48 1 #Up
            48   33  49 1 #Up
            49   27  50 1 #Up
            50   30  51 1 #Down
            51   24  52 1 #Down
            52   47  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 2
            56   46  57 1
            57   57  58 1
            58   57  59 2
            59   48  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   64  65 2
            65   60  65 1
            66   63  66 1
            67   66  67 1
            68   67  68 2
            69   67  69 2
            70   67  70 1
            71   52  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   71  75 2
            77   72  76 2
            78   76  77 1
            79   77  78 2
            80   78  79 1
            81   73  79 2
            82   50  80 1
            83   80  81 1
            84   81  82 1
            85   51  83 1
            86   83  84 1
            87   83  85 2
            88   49  86 1
            89   86  87 2
            90   87  88 1
            91   88  89 2
            92   89  90 1
            93   90  91 2
            94   86  91 1
            95    1   7 1 #Down
            96   18  92 1
            97   92  93 1 #Up
            98   92  94 1
            99   95  96 1
            100  96  97 1
            101  97  98 1
            102  98  99 1
BRACKET     1    27.7900  -11.1300   27.7900   -8.9600
            1    36.2600   -8.9600   36.2600  -11.1300
            1  x
  ORIGINAL  1   96  97  98  99 100
  REPEAT    1 
///
ENTRY       D03444            Crude     Drug
NAME        Opium (USP);
            Opium, powdered (JP18);
            Diluted opium powder (JP18)
COMPONENT   Morphine [CPD:C01516], Codeine [CPD:C06174], Papaverine [CPD:C06533], Noscapine [CPD:C09592]
SOURCE      Papaver somniferum [TAX:3469]
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 8112
            ATC code: A07DA02 N02AA02
            Chemical structure group: DG00091
            Product (DG00091): D03444<JP> D06499<JP>
            Product (mixture): D03869<JP>
EFFICACY    Analgesic, Antiperistaltic, Antispasmodic, Narcotic, Sedative
COMMENT     Papaveraceae (poppy family) opium extract, Opium alkaloid
            Major component: Morphine [CPD:C01516]
INTERACTION  
DBLINKS     CAS: 8008-60-4
            PubChem: 17397584
            NIKKAJI: J2.178.389G
///
ENTRY       D03445                      Drug
NAME        Opium alkaloids hydrochlorides (JP18);
            Pan opin (TN)
SOURCE      Papaver somniferum [TAX:3469]
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 8119
            Product: D03445<JP>
EFFICACY    Analgesic (narcotic)
COMMENT     Opium alkaloid
INTERACTION  
DBLINKS     PubChem: 17397585
///
ENTRY       D03446                      Drug
NAME        Cesium chloride Cs 131 (USAN);
            Cesium (131Cs) chloride (INN);
            Cescan-131 (TN)
FORMULA     Cs. Cl
EXACT_MASS  165.8743
MOL_WEIGHT  168.3585
EFFICACY    Radioactive agent
DBLINKS     CAS: 15690-63-8
            PubChem: 17397586
ATOM        2
            1   Z   Cs    8.8200  -12.1800 #+
            2   X   Cl   11.7600  -12.1800 #-
BOND        0
///
ENTRY       D03447                      Drug
NAME        Cetaben sodium (USAN)
FORMULA     C23H38NO2. Na
EXACT_MASS  383.28
MOL_WEIGHT  383.5431
EFFICACY    Antidyslipidemia (hyperlipoproteinemic), Cholesterol acyltransferase (ACAT) inhibitor
TARGET      SOAT [HSA:6646 8435] [KO:K00637]
DBLINKS     CAS: 64059-66-1
            PubChem: 17397587
            LigandBox: D03447
            NIKKAJI: J19.291K
ATOM        27
            1   C8y C    35.8974  -15.9898
            2   C8x C    35.8974  -14.5874
            3   C8x C    34.7053  -13.8862
            4   C8y C    33.4431  -14.5874
            5   C8x C    33.4431  -15.9898
            6   C8x C    34.7053  -16.6910
            7   C6a C    37.0895  -16.6910
            8   O6a O    38.2816  -15.9898 #-
            9   O6a O    37.0895  -18.0935
            10  N1b N    32.2510  -13.8862
            11  C1b C    31.0590  -14.5874
            12  C1b C    29.8387  -13.8961
            13  C1b C    28.6524  -14.5874
            14  C1a C    27.4377  -13.8862
            15  Z   Na   39.9730  -16.0313 #+
            16  C1b C    31.0590  -14.5874
            17  C1b C    29.8387  -13.8961
            18  C1b C    31.0590  -14.5874
            19  C1b C    29.8387  -13.8961
            20  C1b C    31.0590  -14.5874
            21  C1b C    29.8387  -13.8961
            22  C1b C    31.0590  -14.5874
            23  C1b C    29.8387  -13.8961
            24  C1b C    31.0590  -14.5874
            25  C1b C    29.8387  -13.8961
            26  C1b C    31.0590  -14.5874
            27  C1b C    29.8387  -13.8961
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   13  14 1
            12   10  11 1
            13   11  12 1
            14   12  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  13 1
BRACKET     1    29.5400  -15.5400   29.5400  -13.3700
            1    31.2200  -13.3700   31.2200  -15.5400
            1  7
  ORIGINAL  1   11  12
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D03448                      Drug
NAME        Cetalkonium chloride (USAN/INN);
            Zettyn (TN)
FORMULA     C25H46N. Cl
EXACT_MASS  395.3319
MOL_WEIGHT  396.0924
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 122-18-9
            PubChem: 17397588
            LigandBox: D03448
            NIKKAJI: J244.787H
ATOM        27
            1   C8x C    31.5700  -20.0900
            2   C8x C    31.5700  -21.4900
            3   C8x C    30.3800  -22.1900
            4   C8y C    29.1200  -21.4900
            5   C8x C    29.1200  -20.0900
            6   C8x C    30.3800  -19.3200
            7   C1b C    27.9300  -22.1900
            8   N1d N    26.7400  -21.4900 #+
            9   C1a C    26.7400  -20.0900
            10  C1a C    26.7400  -22.9600
            11  C1b C    24.3600  -21.4900
            12  C1b C    25.5500  -22.1900
            13  C1b C    23.1700  -22.1900
            14  C1b C    21.9800  -21.4900
            15  C1b C    20.7900  -22.1900
            16  C1b C    19.6000  -21.4900
            17  C1b C    18.4100  -22.1900
            18  C1b C    17.2200  -21.4900
            19  C1b C    16.0300  -22.1900
            20  C1b C    14.8400  -21.4900
            21  C1b C    13.6500  -22.1900
            22  C1b C    12.4600  -21.4900
            23  C1b C    11.2700  -22.1900
            24  C1b C    10.0800  -21.4900
            25  C1b C     8.8900  -22.1900
            26  C1a C     7.7000  -21.4900
            27  X   Cl   23.6600  -19.0400 #-
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11   11  12 1
            12   12   8 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
///
ENTRY       D03449                      Drug
NAME        Cetamolol hydrochloride (USAN)
FORMULA     C16H26N2O4. HCl
EXACT_MASS  346.1659
MOL_WEIGHT  346.8496
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
EFFICACY    Antihypertensive, beta1-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 77590-95-5
            PubChem: 17397589
            LigandBox: D03449
            NIKKAJI: J311.693J
ATOM        23
            1   X   Cl   21.8400  -26.4600
            2   C1b C    17.4300  -21.8400
            3   O2a O    16.2400  -22.5400
            4   C1b C    19.8100  -21.8400
            5   C1c C    18.6200  -22.5400
            6   O1a O    18.6200  -23.8700
            7   N1b N    21.0000  -22.5400
            8   C1d C    22.1200  -21.8400
            9   C1a C    23.3100  -22.5400
            10  C1a C    22.1200  -20.4400
            11  C1a C    23.3800  -21.1400
            12  C8y C    16.2463  -23.9336
            13  C8y C    15.0296  -24.6435
            14  C8x C    15.0359  -26.0434
            15  C8x C    16.2515  -26.7380
            16  C8x C    17.3983  -26.0281
            17  C8x C    17.4619  -24.6281
            18  O2a O    13.8280  -23.9568
            19  C1b C    12.6499  -24.6440
            20  C5a C    11.4479  -23.9570
            21  N1b N    10.2699  -24.6440
            22  C1a C     9.0680  -23.9569
            23  O5a O    11.5114  -22.5405
BOND        22
            1     2   3 1
            2     4   5 1
            3     2   5 1
            4     5   6 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    3  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   12  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   20  23 2
///
ENTRY       D03450                      Drug
NAME        Cetiedil citrate (USAN);
            Celsis (TN)
FORMULA     C20H31NO2S. C6H8O7
EXACT_MASS  541.2346
MOL_WEIGHT  541.6542
REMARK      ATC code: C04AX26
            Chemical structure group: DG00291
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 16286-69-4
            PubChem: 17397590
            LigandBox: D03450
            NIKKAJI: J243.847J
ATOM        37
            1   C1d C    36.1952  -16.5538
            2   C1b C    34.9840  -17.2501
            3   C1b C    37.4064  -17.2441
            4   C6a C    36.8856  -15.3367
            5   O1a O    35.4871  -15.3367
            6   C6a C    33.7785  -16.5596
            7   C6a C    37.3947  -18.6428
            8   O6a O    36.1776  -14.1198
            9   O6a O    38.2900  -15.3367
            10  O6a O    32.5675  -17.2618
            11  O6a O    33.8368  -15.1613
            12  O6a O    38.6060  -19.3448
            13  O6a O    36.1776  -19.3389
            14  C1x C    18.2764  -14.8441
            15  C1x C    18.2764  -16.2465
            16  C1x C    19.4938  -16.9477
            17  C1y C    20.7042  -16.2465
            18  C1x C    20.7042  -14.8441
            19  C1x C    19.4938  -14.1429
            20  C1c C    21.9099  -16.9406
            21  C7a C    23.1210  -16.2393
            22  O7a O    24.3322  -16.9334
            23  C1b C    25.5433  -16.2322
            24  C1b C    26.7544  -16.9265
            25  N1y N    27.9656  -16.2252
            26  C8y C    21.9116  -18.3429
            27  C8x C    20.7746  -19.1593
            28  S2x S    21.2097  -20.4941
            29  C8x C    22.6140  -20.4902
            30  C8x C    23.0419  -19.1530
            31  O6a O    23.1179  -14.8370
            32  C1x C    27.9803  -14.8339
            33  C1x C    29.0805  -13.9639
            34  C1x C    29.0618  -17.1072
            35  C1x C    30.4426  -14.2753
            36  C1x C    30.4297  -16.8007
            37  C1x C    31.0394  -15.5390
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   24  25 1
            14   19  14 1
            15   20  26 1
            16   27  28 1
            17   17  20 1
            18   14  15 1
            19   20  21 1
            20   26  27 2
            21   28  29 1
            22   29  30 2
            23   30  26 1
            24   15  16 1
            25   21  31 2
            26   21  22 1
            27   25  32 1
            28   16  17 1
            29   32  33 1
            30   22  23 1
            31   25  34 1
            32   17  18 1
            33   33  35 1
            34   23  24 1
            35   34  36 1
            36   18  19 1
            37   35  37 1
            38   36  37 1
///
ENTRY       D03451                      Drug
NAME        Cetocycline hydrochloride (USAN)
FORMULA     C22H21NO7. HCl
EXACT_MASS  447.1085
MOL_WEIGHT  447.8656
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 53274-41-2 56433-46-6
            PubChem: 17397591
            LigandBox: D03451
            NIKKAJI: J244.438K
ATOM        31
            1   C8y C    26.3900  -19.3200
            2   C8x C    26.3900  -17.9200
            3   C8x C    27.5800  -17.2200
            4   C8y C    28.8400  -17.9200
            5   C8y C    28.8400  -19.3200
            6   C8y C    27.5800  -20.0200
            7   C8y C    30.0300  -17.2200
            8   C8y C    31.2200  -17.9200
            9   C8y C    31.2200  -19.3200
            10  C8y C    30.0300  -20.0200
            11  C1x C    32.4100  -17.2200
            12  C1y C    33.6700  -17.9200
            13  C1z C    33.6700  -19.3200
            14  C5x C    32.4100  -20.0200
            15  C1y C    34.8600  -17.2200
            16  C2y C    36.0500  -17.9200
            17  C2y C    36.0500  -19.3200
            18  C5x C    34.8600  -20.0200
            19  C1a C    25.2000  -20.0200
            20  O1a O    27.5800  -21.4200
            21  C1a C    30.0300  -15.8200
            22  O1a O    30.0300  -21.4200
            23  O5x O    32.4100  -21.4200
            24  O5x O    34.8600  -21.4200
            25  C5a C    37.3100  -20.0200
            26  C1a C    38.5000  -19.3200
            27  O5a O    37.3100  -21.4200
            28  O1a O    37.3100  -17.2200
            29  N1a N    34.8600  -15.8200
            30  O1a O    33.6700  -20.7200
            31  X   Cl   42.9100  -19.3900
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    1  19 1
            23    6  20 1
            24    7  21 1
            25   10  22 1
            26   14  23 2
            27   18  24 2
            28   17  25 1
            29   25  26 1
            30   25  27 2
            31   16  28 1
            32   15  29 1 #Up
            33   13  30 1 #Down
///
ENTRY       D03452                      Drug
NAME        Cetophenicol (USAN);
            Cetofenicol (INN)
FORMULA     C13H15Cl2NO4
EXACT_MASS  319.0378
MOL_WEIGHT  320.1685
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 735-52-4
            PubChem: 17397592
            LigandBox: D03452
            NIKKAJI: J6.958B
ATOM        20
            1   C8x C    30.4124  -17.9080
            2   C8y C    30.4124  -19.3125
            3   C8x C    31.6285  -20.0147
            4   C8x C    32.8448  -19.3125
            5   C8y C    32.8448  -17.9080
            6   C8x C    31.6285  -17.2059
            7   C5a C    29.1961  -20.0147
            8   C1a C    27.9968  -19.3221
            9   O5a O    29.1960  -21.4188
            10  C1c C    34.0797  -17.1948
            11  C1c C    35.2888  -17.8927
            12  O1a O    34.0794  -15.8016
            13  N1b N    36.4747  -17.2078
            14  C1b C    35.2892  -19.3121
            15  C5a C    37.6725  -17.8992
            16  C1c C    38.8641  -17.2111
            17  O5a O    37.6727  -19.3122
            18  X   Cl   40.0589  -17.9009
            19  O1a O    34.0493  -20.0286
            20  X   Cl   38.8639  -15.8186
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 1
            12   10  12 1 #Up
            13   11  13 1
            14   11  14 1 #Down
            15   13  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   14  19 1
            20   16  20 1
///
ENTRY       D03453                      Drug
NAME        Cetostearyl alcohol (NF)
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 67762-27-0
            PubChem: 17397593
///
ENTRY       D03454                      Drug
NAME        Cetrimonium bromide (NF/INN)
FORMULA     C19H42N. Br
EXACT_MASS  363.2501
MOL_WEIGHT  364.4475
REMARK      Same as: C11275
            ATC code: D08AJ02 R02AA17
            Chemical structure group: DG00427
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 57-09-0
            PubChem: 17397594
            ChEBI: 3567
            LigandBox: D03454
            NIKKAJI: J231.263H
ATOM        21
            1   N1d N    16.9400  -10.8500 #+
            2   C1b C    18.2000  -10.1500
            3   C1b C    19.3900  -10.8500
            4   C1b C    20.5800  -10.1500
            5   C1b C    21.7700  -10.8500
            6   C1b C    23.0300  -10.1500
            7   C1b C    24.2200  -10.8500
            8   C1b C    25.4100  -10.1500
            9   C1b C    26.6700  -10.8500
            10  C1b C    27.8600  -10.1500
            11  C1b C    29.0500  -10.8500
            12  C1b C    30.2400  -10.1500
            13  C1b C    31.5000  -10.8500
            14  C1b C    32.6900  -10.0800
            15  C1b C    33.8800  -10.7800
            16  C1b C    35.1400  -10.0800
            17  C1a C    36.3300  -10.7800
            18  C1a C    15.7500  -11.5500
            19  C1a C    16.2400   -9.6600
            20  C1a C    17.6400  -12.0400
            21  X   Br   17.0800   -8.1900 #-
BOND        19
            1     4   5 1
            2    10  11 1
            3    11  12 1
            4     5   6 1
            5    12  13 1
            6     2   3 1
            7    13  14 1
            8     6   7 1
            9    14  15 1
            10   15  16 1
            11    7   8 1
            12   16  17 1
            13    3   4 1
            14    8   9 1
            15    1   2 1
            16    9  10 1
            17    1  18 1
            18    1  19 1
            19    1  20 1
///
ENTRY       D03455                      Drug
NAME        Cetuximab (USAN/INN);
            Cetuximab (genetical recombination) (JAN);
            Erbitux (TN)
SEQUENCE    (Heavy chain)
            QVQLKQSGPG LVQPSQSLSI TCTVSGFSLT NYGVHWVRQS PGKGLEWLGV IWSGGNTDYN
            TPFTSRLSIN KDNSKSQVFF KMNSLQSNDT AIYYCARALT YYDYEFAYWG QGTLVTVSAA
            STKGPSVFPL APSSKSTSGG TAALGCLVKDYFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DILLTQSPVI LSVSPGERVS FSCRASQSIG TNIHWYQQRT NGSPRLLIKY ASESISGIPS
            RFSGSGSGTD FTLSINSVES EDIADYYCQQ NNNWPTTFGA GTKLELKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'95, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FE01
            Product: D03455<JP/US>
EFFICACY    Antineoplastic, Anti-epidermal growth factor receptor antibody
  DISEASE   Squamous cell carcinoma of the head and neck [DS:H02420]
            Colorectal cancer (K-Ras wild type, EGFR-expressing) [DS:H00020]
            Colorectal cancer (BRAF mutation positive) [DS:H00020]
COMMENT     Monoclonal antibody
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 205923-56-4
            PubChem: 17397595
            NIKKAJI: J2.240.829A
///
ENTRY       D03456                      Drug
NAME        Cetyl esters wax (NF)
EFFICACY    Pharmaceutic aid (stiffening)
DBLINKS     PubChem: 17397596
///
ENTRY       D03457                      Drug
NAME        Pronase (JAN);
            Empynase-P (TN)
REMARK      Therapeutic category: 7990
            Product: D03457<JP>
EFFICACY    Enzyme (proteolytic), Gastric mucus remover
INTERACTION  
DBLINKS     CAS: 9036-06-0
            PubChem: 17397597
///
ENTRY       D03458                      Drug
NAME        Cherry juice (NF)
EFFICACY    Pharmaceutic aid
DBLINKS     PubChem: 17397598
///
ENTRY       D03459                      Drug
NAME        Chloral betaine (USAN/INN)
FORMULA     C2H3Cl3O2. C5H11NO2
EXACT_MASS  280.9988
MOL_WEIGHT  282.5494
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 2218-68-0
            PubChem: 17397599
            LigandBox: D03459
            NIKKAJI: J300.849E J414.890H
ATOM        15
            1   C1d C    22.3795  -16.4034
            2   C1c C    21.0263  -16.3562
            3   X   Cl   23.7158  -16.4034
            4   X   Cl   23.0334  -15.2208
            5   X   Cl   23.0846  -17.6200
            6   O1a O    20.2646  -15.1167
            7   O1a O    20.3271  -17.4193
            8   N1d N    27.9134  -16.2786 #+
            9   C1b C    29.1208  -16.9809
            10  C1a C    26.7004  -16.9809
            11  C1a C    27.9134  -14.8799
            12  C6a C    30.3338  -16.2786
            13  O6a O    30.3338  -14.8799
            14  O6a O    31.5409  -16.9809 #-
            15  C1a C    26.6953  -15.5762
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    9  12 1
            11   12  13 2
            12   12  14 1
            13    8  15 1
///
ENTRY       D03460                      Drug
NAME        Mecrylate (USAN);
            Mecrilate (INN);
            Cyanoacrylate (JAN);
            Aron alpha A (TN)
FORMULA     C5H5NO2
EXACT_MASS  111.032
MOL_WEIGHT  111.0987
EFFICACY    Surgical aid (tissue adhesive)
DBLINKS     CAS: 137-05-3
            PubChem: 47205839
            LigandBox: D03460
            NIKKAJI: J2.021D
ATOM        8
            1   C2c C    28.9800  -19.3900
            2   C7a C    30.1700  -20.0900
            3   C2a C    27.7900  -20.0900
            4   C3b C    28.9800  -17.9900
            5   O7a O    31.3600  -19.3900
            6   O6a O    30.1700  -21.4900
            7   C1a C    32.5500  -20.0900
            8   N3a N    28.9800  -16.5900
BOND        7
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     5   7 1
            7     4   8 3
///
ENTRY       D03461                      Drug
NAME        Chloramphenicol pantothenate complex (USAN/INN);
            Pantofenicol (TN)
FORMULA     (C11H12Cl2N2O5)4. (C9H16NO5)2. Ca
EXACT_MASS  1764.2176
MOL_WEIGHT  1769.0496
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      ATC code: D06AX02 D10AF03 G01AA05 J01BA01 S01AA01 S02AA01 S03AA08
            Chemical structure group: DG00399
            Product (DG00399): D00104<JP> D02185<JP/US>
EFFICACY    Antibacterial, Antirickettsial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 31342-36-6
            PubChem: 17397600
            LigandBox: D03461
ATOM        111
            1   C8y C    11.4112  -12.4657
            2   C1c C    11.4112  -13.8650
            3   C8x C    10.2043  -11.7533
            4   C8x C    12.6371  -11.7533
            5   C1c C    12.6180  -14.5647
            6   O1a O    10.1980  -14.5584
            7   C8x C    10.2043  -10.3410
            8   C8x C    12.6371  -10.3410
            9   N1b N    13.8248  -13.8715
            10  C1b C    12.6115  -15.9640
            11  C8y C    11.4112   -9.6477
            12  C5a C    15.0314  -14.5712
            13  O1a O    11.3983  -16.6572
            14  N2b N    11.4112   -8.2484 #+
            15  C1c C    16.2447  -13.8778
            16  O5a O    15.0314  -15.9705
            17  O3a O    10.2043   -7.5487
            18  O3a O    12.6115   -7.5359 #-
            19  X   Cl   17.4514  -14.5776
            20  X   Cl   16.2511  -12.4785
            21  C1c C    24.4573   -9.2553
            22  C1d C    23.2402   -9.9540
            23  C5a C    25.6685   -9.9540
            24  O1a O    24.4573   -7.8577
            25  C1b C    22.0291   -9.2553
            26  C1a C    22.0291  -10.6586
            27  C1a C    24.4573  -10.6586
            28  N1b N    26.8738   -9.2553
            29  O5a O    25.6685  -11.3516
            30  O1a O    20.8120   -9.9540
            31  C1b C    28.0909   -9.9540
            32  C1b C    29.3022   -9.2553
            33  C6a C    30.5133   -9.9540
            34  O6a O    31.7303   -9.2553 #-
            35  O6a O    30.5133  -11.3516
            36  Z   Ca   26.2013  -15.1450 #2+
            37  C8y C    11.4112  -12.4657
            38  C1c C    11.4112  -13.8650
            39  C1c C    12.6180  -14.5647
            40  N1b N    13.8248  -13.8715
            41  C5a C    15.0314  -14.5712
            42  C1c C    16.2447  -13.8778
            43  X   Cl   17.4514  -14.5776
            44  X   Cl   16.2511  -12.4785
            45  O5a O    15.0314  -15.9705
            46  C1b C    12.6115  -15.9640
            47  O1a O    11.3983  -16.6572
            48  O1a O    10.1980  -14.5584
            49  C8x C    10.2043  -11.7533
            50  C8x C    10.2043  -10.3410
            51  C8y C    11.4112   -9.6477
            52  N2b N    11.4112   -8.2484 #+
            53  O3a O    10.2043   -7.5487
            54  O3a O    12.6115   -7.5359 #-
            55  C8x C    12.6371  -10.3410
            56  C8x C    12.6371  -11.7533
            57  C8y C    11.4112  -12.4657
            58  C1c C    11.4112  -13.8650
            59  C1c C    12.6180  -14.5647
            60  N1b N    13.8248  -13.8715
            61  C5a C    15.0314  -14.5712
            62  C1c C    16.2447  -13.8778
            63  X   Cl   17.4514  -14.5776
            64  X   Cl   16.2511  -12.4785
            65  O5a O    15.0314  -15.9705
            66  C1b C    12.6115  -15.9640
            67  O1a O    11.3983  -16.6572
            68  O1a O    10.1980  -14.5584
            69  C8x C    10.2043  -11.7533
            70  C8x C    10.2043  -10.3410
            71  C8y C    11.4112   -9.6477
            72  N2b N    11.4112   -8.2484 #+
            73  O3a O    10.2043   -7.5487
            74  O3a O    12.6115   -7.5359 #-
            75  C8x C    12.6371  -10.3410
            76  C8x C    12.6371  -11.7533
            77  C8y C    11.4112  -12.4657
            78  C1c C    11.4112  -13.8650
            79  C1c C    12.6180  -14.5647
            80  N1b N    13.8248  -13.8715
            81  C5a C    15.0314  -14.5712
            82  C1c C    16.2447  -13.8778
            83  X   Cl   17.4514  -14.5776
            84  X   Cl   16.2511  -12.4785
            85  O5a O    15.0314  -15.9705
            86  C1b C    12.6115  -15.9640
            87  O1a O    11.3983  -16.6572
            88  O1a O    10.1980  -14.5584
            89  C8x C    10.2043  -11.7533
            90  C8x C    10.2043  -10.3410
            91  C8y C    11.4112   -9.6477
            92  N2b N    11.4112   -8.2484 #+
            93  O3a O    10.2043   -7.5487
            94  O3a O    12.6115   -7.5359 #-
            95  C8x C    12.6371  -10.3410
            96  C8x C    12.6371  -11.7533
            97  C1c C    24.4573   -9.2553
            98  C1d C    23.2402   -9.9540
            99  C1b C    22.0291   -9.2553
            100 O1a O    20.8120   -9.9540
            101 C1a C    22.0291  -10.6586
            102 C1a C    24.4573  -10.6586
            103 C5a C    25.6685   -9.9540
            104 N1b N    26.8738   -9.2553
            105 C1b C    28.0909   -9.9540
            106 C1b C    29.3022   -9.2553
            107 C6a C    30.5133   -9.9540
            108 O6a O    31.7303   -9.2553 #-
            109 O6a O    30.5133  -11.3516
            110 O5a O    25.6685  -11.3516
            111 O1a O    24.4573   -7.8577
BOND        108
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20    8  11 1
            21   37  38 1
            22   37  49 2
            23   37  56 1
            24   38  39 1
            25   38  48 1
            26   49  50 1
            27   56  55 2
            28   39  40 1
            29   39  46 1
            30   50  51 2
            31   40  41 1
            32   46  47 1
            33   51  52 1
            34   41  42 1
            35   41  45 2
            36   52  53 2
            37   52  54 1
            38   42  43 1
            39   42  44 1
            40   55  51 1
            41   57  58 1
            42   57  69 2
            43   57  76 1
            44   58  59 1
            45   58  68 1
            46   69  70 1
            47   76  75 2
            48   59  60 1
            49   59  66 1
            50   70  71 2
            51   60  61 1
            52   66  67 1
            53   71  72 1
            54   61  62 1
            55   61  65 2
            56   72  73 2
            57   72  74 1
            58   62  63 1
            59   62  64 1
            60   75  71 1
            61   77  78 1
            62   77  89 2
            63   77  96 1
            64   78  79 1
            65   78  88 1
            66   89  90 1
            67   96  95 2
            68   79  80 1
            69   79  86 1
            70   90  91 2
            71   80  81 1
            72   86  87 1
            73   91  92 1
            74   81  82 1
            75   81  85 2
            76   92  93 2
            77   92  94 1
            78   82  83 1
            79   82  84 1
            80   95  91 1
            81   33  34 1
            82   33  35 2
            83   21  22 1
            84   21  23 1
            85   21  24 1 #Up
            86   22  25 1
            87   22  26 1
            88   22  27 1
            89   23  28 1
            90   23  29 2
            91   25  30 1
            92   28  31 1
            93   31  32 1
            94   32  33 1
            95  107 108 1
            96  107 109 2
            97   97  98 1
            98   97 103 1
            99   97 111 1 #Up
            100  98  99 1
            101  98 101 1
            102  98 102 1
            103 103 104 1
            104 103 110 2
            105  99 100 1
            106 104 105 1
            107 105 106 1
            108 106 107 1
BRACKET     1     9.0300  -17.2200    9.0300   -6.8600
            1    17.9900   -6.8600   17.9900  -17.2200
            1  4
  ORIGINAL  1    1   2   5   9  12  15  19  20  16  10  13   6   3   7  11  14
            1   17  18   8   4
  REPEAT    1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68
            1   69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84
            1   85  86  87  88  89  90  91  92  93  94  95  96
            2    19.6000  -12.3900   19.6000   -7.2100
            2    32.5500   -7.2100   32.5500  -12.3900
            2  2
  ORIGINAL  2   21  22  25  30  26  27  23  28  31  32  33  34  35  29  24
  REPEAT    2   97  98  99 100 101 102 103 104 105 106 107 108 109 110 111
///
ENTRY       D03462                      Drug
NAME        Chlordantoin (USAN);
            Clodantoin (INN)
FORMULA     C11H17Cl3N2O2S
EXACT_MASS  346.0076
MOL_WEIGHT  347.6889
REMARK      ATC code: G01AX01
EFFICACY    Antifungal
DBLINKS     CAS: 5588-20-5
            PubChem: 17397601
            LigandBox: D03462
            NIKKAJI: J8.013F
ATOM        19
            1   N1y N    18.0630  -14.2130
            2   C5x C    18.4142  -15.6177
            3   C1y C    19.8189  -15.6177
            4   N1x N    20.3105  -14.2832
            5   C5x C    19.2570  -13.4404
            6   O5x O    19.2570  -12.0357
            7   O5x O    17.5713  -16.7415
            8   S2a S    16.8690  -13.5106
            9   C1d C    15.6750  -14.2130
            10  X   Cl   14.4107  -14.9154
            11  X   Cl   16.3773  -15.4070
            12  X   Cl   14.9726  -13.0190
            13  C1c C    20.6224  -16.7700
            14  C1b C    22.0271  -16.7700
            15  C1a C    22.7090  -17.9519
            16  C1b C    19.9775  -18.0049
            17  C1b C    20.6967  -19.2014
            18  C1b C    22.0663  -19.1772
            19  C1a C    22.8001  -20.3977
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
            8     8   1 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    3  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
///
ENTRY       D03463                      Drug
NAME        Chlorhexidine phosphanilate (USAN)
FORMULA     C22H30Cl2N10. (C6H8NO3P)2
EXACT_MASS  850.2516
MOL_WEIGHT  851.6594
REMARK      ATC code: A01AB03 B05CA02 D08AC02 D09AA12 R02AA05 S01AX09 S02AA09 S03AA04
            Chemical structure group: DG00001
            Product (DG00001): D00858<JP/US>
EFFICACY    Antibacterial, Disinfectant, Cell membrane function inhibitor
COMMENT     Biguanide
TARGET      Lipopolysaccharide
            Lipoteichoic acid
DBLINKS     CAS: 77146-42-0
            PubChem: 17397602
            LigandBox: D03463
ATOM        56
            1   P1b P    23.6036  -17.0692
            2   O1c O    23.5964  -15.6689
            3   C8y C    25.0041  -17.0692
            4   O1c O    22.2031  -17.0621
            5   O1c O    23.5964  -18.4697
            6   C8x C    25.7021  -18.2783
            7   C8x C    27.1016  -18.2784
            8   C8y C    27.8014  -17.0663
            9   C8x C    27.1034  -15.8572
            10  C8x C    25.7039  -15.8572
            11  N1a N    29.1843  -17.0664
            12  C8y C    16.8190  -12.6575
            13  N1b N    18.0420  -13.3474
            14  C8x C    15.6117  -13.3474
            15  C8x C    16.8190  -11.2465
            16  C2c C    19.2411  -12.6418
            17  C8x C    14.4047  -12.6575
            18  C8x C    15.6117  -10.5409
            19  N1b N    20.4562  -13.3474
            20  N2a N    19.2411  -11.2465
            21  C8y C    14.4047  -11.2465
            22  C2c C    21.6712  -12.6418
            23  X   Cl   13.1817  -10.5409
            24  N1b N    22.8863  -13.3474
            25  N2a N    21.6712  -11.2465
            26  C1b C    24.1014  -12.6418
            27  C1b C    25.3242  -13.3474
            28  C1b C    26.5312  -12.6418
            29  C1b C    27.7464  -13.3474
            30  C1b C    28.9614  -12.6418
            31  C1b C    30.1684  -13.3395
            32  N1b N    31.3915  -12.6418
            33  C2c C    32.5986  -13.3395
            34  N1b N    33.8214  -12.6418
            35  N2a N    32.5986  -14.7427
            36  C2c C    35.0288  -13.3395
            37  N1b N    36.2516  -12.6418
            38  N2a N    35.0288  -14.7427
            39  C8y C    37.4587  -13.3395
            40  C8x C    37.4509  -14.7347
            41  C8x C    38.6581  -12.6341
            42  C8x C    38.6581  -15.4247
            43  C8x C    39.8731  -13.3238
            44  C8y C    39.8731  -14.7191
            45  X   Cl   41.0882  -15.4247
            46  P1b P    23.6036  -17.0692
            47  O1c O    23.5964  -15.6689
            48  C8y C    25.0041  -17.0692
            49  C8x C    25.7021  -18.2783
            50  C8x C    27.1016  -18.2784
            51  C8y C    27.8014  -17.0663
            52  C8x C    27.1034  -15.8572
            53  C8x C    25.7039  -15.8572
            54  N1a N    29.1843  -17.0664
            55  O1c O    22.2031  -17.0621
            56  O1c O    23.5964  -18.4697
BOND        57
            1    12  13 1
            2    12  14 2
            3    12  15 1
            4    13  16 1
            5    14  17 1
            6    15  18 2
            7    16  19 1
            8    16  20 2
            9    17  21 2
            10   19  22 1
            11   21  23 1
            12   22  24 1
            13   22  25 2
            14   24  26 1
            15   26  27 1
            16   27  28 1
            17   28  29 1
            18   29  30 1
            19   30  31 1
            20   31  32 1
            21   32  33 1
            22   33  34 1
            23   33  35 2
            24   34  36 1
            25   36  37 1
            26   36  38 2
            27   37  39 1
            28   39  40 2
            29   39  41 1
            30   40  42 1
            31   41  43 2
            32   42  44 2
            33   44  45 1
            34   18  21 1
            35   43  44 1
            36    1   2 2
            37    1   3 1
            38    1   4 1
            39    1   5 1
            40    3   6 2
            41    6   7 1
            42    7   8 2
            43    8   9 1
            44    9  10 2
            45    3  10 1
            46    8  11 1
            47   46  47 2
            48   46  48 1
            49   46  55 1
            50   46  56 1
            51   48  49 2
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   52  53 2
            56   48  53 1
            57   51  54 1
BRACKET     1    20.7900  -18.9700   20.7900  -15.0500
            1    30.8000  -15.0500   30.8000  -18.9700
            1  2
  ORIGINAL  1    1   2   3   6   7   8   9  10  11   4   5
  REPEAT    1   46  47  48  49  50  51  52  53  54  55  56
///
ENTRY       D03464                      Drug
NAME        Chlorindanol (USAN/INN)
FORMULA     C9H9ClO
EXACT_MASS  168.0342
MOL_WEIGHT  168.6202
EFFICACY    Contraceptive, Spermaticide
DBLINKS     CAS: 145-94-8
            PubChem: 17397603
            LigandBox: D03464
            NIKKAJI: J5.835A
ATOM        11
            1   C8x C    10.9900  -17.4300
            2   C8x C    10.9900  -18.8300
            3   C8y C    12.2024  -19.5300
            4   C8y C    13.4149  -18.8300
            5   C8y C    13.4149  -17.4300
            6   C8y C    12.2024  -16.7300
            7   C1x C    14.7464  -19.2626
            8   C1x C    15.5693  -18.1300
            9   C1x C    14.7464  -16.9974
            10  O1a O    12.2024  -15.3302
            11  X   Cl   12.2024  -20.9298
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    3  11 1
///
ENTRY       D03465                      Drug
NAME        Chlormerodrin Hg 197 (USAN);
            Chlormerodrin (197Hg) (INN);
            Chlormerodrin Hg 197 (TN)
FORMULA     C5H11ClHgN2O2
EXACT_MASS  363.0181
MOL_WEIGHT  367.196
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
DBLINKS     CAS: 10375-56-1
            PubChem: 17397604
            ChEBI: 59455
            NIKKAJI: J10.466C
ATOM        11
            1   N1a N     7.5600  -14.4200
            2   C5a C     8.7724  -15.1200
            3   N1b N     9.9849  -14.4200
            4   C1b C    11.1973  -15.1200
            5   C1c C    12.4097  -14.4200
            6   C1b C    13.6222  -15.1200
            7   Z   Hg   14.9046  -14.3500
            8   O5a O     8.7724  -16.5198
            9   O2a O    12.4097  -13.0201
            10  C1a C    13.6074  -12.3286
            11  X   Cl   16.8911  -15.1223
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     5   9 1
            9     9  10 1
            10    7  11 1
///
ENTRY       D03466                      Drug
NAME        Chlormerodrin Hg 203 (USAN);
            Neohydrin-203 (TN)
FORMULA     C5H11ClHgN2O2
EXACT_MASS  369.0238
MOL_WEIGHT  367.196
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
DBLINKS     CAS: 2042-50-4
            PubChem: 17397605
            ChEBI: 59462
            NIKKAJI: J9.544C
ATOM        11
            1   N1a N    16.5966  -15.2415
            2   C5a C    17.7427  -15.9032
            3   N1b N    18.8889  -15.2415
            4   C1b C    20.0350  -15.9032
            5   C1c C    21.1811  -15.2415
            6   C1b C    22.3273  -15.9032
            7   Z   Hg   23.5396  -15.1753
            8   O5a O    17.7427  -17.2264
            9   O2a O    21.1811  -13.9181
            10  C1a C    22.3133  -13.2644
            11  X   Cl   25.4174  -15.9054
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     5   9 1
            9     9  10 1
            10    7  11 1
///
ENTRY       D03467                      Drug
NAME        Peracetic acid;
            Acecide (TN)
FORMULA     C2H4O3
EXACT_MASS  76.016
MOL_WEIGHT  76.0514
REMARK      Therapeutic category: 7321
            Product: D03467<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 79-21-0
            PubChem: 47205840
            ChEBI: 42530
            PDB-CCD: F50
            LigandBox: D03467
            NIKKAJI: J2.833I
ATOM        5
            1   C7a C    28.0700  -17.1500
            2   C1a C    29.2824  -17.8500
            3   O7a O    26.8576  -17.8500
            4   O6a O    28.0700  -15.7500
            5   O1a O    25.6621  -17.1596
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
///
ENTRY       D03468                      Drug
NAME        Chlorocresol (NF/INN)
FORMULA     C7H7ClO
EXACT_MASS  142.0185
MOL_WEIGHT  142.5829
REMARK      Same as: C14331
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 59-50-7
            PubChem: 17397606
            ChEBI: 34395
            PDB-CCD: 43M
            LigandBox: D03468
            NIKKAJI: J4.604C
ATOM        9
            1   C8x C    21.5988  -14.5080
            2   C8y C    20.3870  -13.8117
            3   C8x C    19.1780  -14.5131
            4   C8x C    19.1809  -15.9107
            5   C8y C    20.3928  -16.6069
            6   C8y C    21.6017  -15.9056
            7   C1a C    22.8133  -16.6018
            8   X   Cl   20.3959  -18.0262
            9   O1a O    20.3841  -12.4141
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     2   9 1
///
ENTRY       D03469                      Drug
NAME        Chloroquine hydrochloride (USP);
            Aralen hydrochloride (TN)
FORMULA     C18H26ClN3. 2HCl
EXACT_MASS  391.1349
MOL_WEIGHT  392.794
REMARK      ATC code: P01BA01
            Chemical structure group: DG01014
            Product (DG01014): D02125<US>
EFFICACY    Antimalarial, Amebicide
COMMENT     Aminoquinoline derivative
INTERACTION  
DBLINKS     CAS: 3545-67-3
            PubChem: 17397607
            LigandBox: D03469
            NIKKAJI: J383.162K
ATOM        24
            1   X   Cl   33.2635  -16.9756
            2   N1b N    26.3943  -14.2238
            3   C1c C    27.6024  -13.5295
            4   C1b C    28.8102  -14.2296
            5   C1a C    27.6082  -12.1290
            6   C1b C    30.0242  -13.5352
            7   C1b C    31.2261  -14.2355
            8   N1c N    32.4400  -13.5470
            9   C1b C    33.6478  -14.2471
            10  C1b C    32.3757  -12.1464
            11  C1a C    34.8559  -13.5527
            12  C1a C    33.5837  -11.4521
            13  C8y C    26.3920  -15.6501
            14  C8y C    25.1585  -16.3600
            15  C8y C    25.1565  -17.7568
            16  N5x N    26.3650  -18.4569
            17  C8x C    27.5987  -17.7471
            18  C8x C    27.6007  -16.3502
            19  C8x C    23.9488  -15.6616
            20  C8x C    22.7392  -16.3600
            21  C8y C    22.7392  -17.7568
            22  C8x C    23.9488  -18.4552
            23  X   Cl   21.5275  -18.4564
            24  X   Cl   33.2635  -16.9756
BOND        23
            1     2   3 1
            2     3   4 1
            3     3   5 1
            4     4   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 1
            11    2  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   13  18 2
            18   14  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  15 1
            23   21  23 1
BRACKET     1    31.5000  -17.7100   31.5000  -16.1700
            1    34.0200  -16.1700   34.0200  -17.7100
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
///
ENTRY       D03470                      Drug
NAME        Phtharal (JAN);
            o-Phthalaldehyde;
            Disopa (TN)
FORMULA     C8H6O2
EXACT_MASS  134.0368
MOL_WEIGHT  134.132
REMARK      Therapeutic category: 7321
            Product: D03470<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 643-79-8
            PubChem: 47205841
            LigandBox: D03470
            NIKKAJI: J45.641A
ATOM        10
            1   C8x C    12.8100   -7.9800
            2   C8x C    12.8100   -9.3800
            3   C8x C    14.0224  -10.0800
            4   C8y C    15.2349   -9.3800
            5   C8y C    15.2349   -7.9800
            6   C8x C    14.0224   -7.2800
            7   C4a C    16.4660   -7.2690
            8   C4a C    16.4660  -10.0910
            9   O4a O    16.4657   -5.8801
            10  O4a O    16.4657  -11.4799
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 2
            10    8  10 2
///
ENTRY       D03471                      Drug
NAME        Chlorothiazide sodium (USP);
            Diuril (TN)
FORMULA     C7H5ClN3O4S2. Na
EXACT_MASS  316.9308
MOL_WEIGHT  317.7051
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      ATC code: C03AA04
            Chemical structure group: DG00268
            Product (DG00268): D00519<US> D03471<US>
EFFICACY    Antihypertensive, Diuretic
  DISEASE   Nephrotic syndrome [DS:H01657]
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     CAS: 7085-44-1
            PubChem: 17397608
            LigandBox: D03471
            NIKKAJI: J8.891I
ATOM        18
            1   C8y C    19.8888  -15.0612
            2   C8y C    19.8945  -16.4185
            3   C8x C    21.0647  -14.3768
            4   S2x S    18.7069  -14.3943
            5   C8x C    21.0704  -17.0913
            6   N5x N    18.7303  -17.1087
            7   C8y C    22.2406  -15.0495
            8   N4x N    17.5370  -15.0846 #-
            9   O3c O    17.3848  -13.5811
            10  O3c O    19.9297  -13.5577
            11  C8y C    22.2464  -16.4068
            12  C8x C    17.5487  -16.4418
            13  S4a S    23.4165  -14.3651
            14  X   Cl   23.4282  -17.0796
            15  N1a N    24.6567  -13.5168
            16  O3c O    24.5456  -15.3714
            17  O3c O    22.3283  -13.3295
            18  Z   Na   14.0700  -15.1900 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1
///
ENTRY       D03472                      Drug
NAME        Chloroxine (USAN);
            Capitrol (TN)
FORMULA     C9H5Cl2NO
EXACT_MASS  212.9748
MOL_WEIGHT  214.0481
EFFICACY    Antiseborrheic
DBLINKS     CAS: 773-76-2
            PubChem: 17397609
            ChEBI: 59477
            LigandBox: D03472
            NIKKAJI: J7.088B
ATOM        13
            1   C8y C     8.6800  -18.1300
            2   C8x C     8.6800  -19.5300
            3   C8y C     9.8924  -20.2300
            4   C8y C    11.1049  -19.5300
            5   C8y C    11.1049  -18.1300
            6   C8y C     9.8924  -17.4300
            7   C8x C    12.3173  -20.2300
            8   C8x C    13.5297  -19.5300
            9   C8x C    13.5297  -18.1300
            10  N5x N    12.3173  -17.4300
            11  O1a O     9.8924  -16.0302
            12  X   Cl    7.4676  -17.4300
            13  X   Cl    9.8924  -21.6298
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
///
ENTRY       D03473                      Drug
NAME        Chloroxylenol (USP/INN)
FORMULA     C8H9ClO
EXACT_MASS  156.0342
MOL_WEIGHT  156.6095
REMARK      Same as: C14715
            ATC code: D08AE05
EFFICACY    Antibacterial, Antiseptic
COMMENT     Phenol derivative
DBLINKS     CAS: 88-04-0
            PubChem: 17397610
            ChEBI: 34393
            LigandBox: D03473
            NIKKAJI: J4.285D
ATOM        10
            1   C8x C    15.9600  -17.5000
            2   C8y C    15.9600  -18.9000
            3   C8y C    17.1724  -19.6000
            4   C8y C    18.3849  -18.9000
            5   C8x C    18.3849  -17.5000
            6   C8y C    17.1724  -16.8000
            7   O1a O    17.1724  -15.4002
            8   C1a C    14.7476  -19.6000
            9   C1a C    19.6160  -19.6110
            10  X   Cl   17.1724  -20.9998
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    3  10 1
///
ENTRY       D03474                      Drug
NAME        Ethylene oxide
FORMULA     C2H4O
EXACT_MASS  44.0262
MOL_WEIGHT  44.0526
REMARK      Same as: C06548
            Therapeutic category: 7329
            Product: D03474<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 75-21-8
            PubChem: 47205842
            ChEBI: 27561
            LigandBox: D03474
            NIKKAJI: J1.942I
ATOM        3
            1   C1x C    21.4200  -16.8000
            2   C1x C    22.8200  -16.8000
            3   O2x O    22.1200  -15.5400
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   3 1
///
ENTRY       D03475                      Drug
NAME        Chlorpheniramine polistirex (USAN)
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AB04
            Chemical structure group: DG01099
            Product (DG01099): D00665<JP>
            Product (mixture): D11075<US> D12313<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     PubChem: 17397611
///
ENTRY       D03476                      Drug
NAME        Chlorphentermine hydrochloride (USAN);
            Pre-sate (TN)
FORMULA     C10H14ClN. HCl
EXACT_MASS  219.0582
MOL_WEIGHT  220.1388
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 151-06-4
            PubChem: 17397612
            LigandBox: D03476
ATOM        13
            1   X   Cl   24.2072  -16.4898
            2   C8y C    17.4020  -15.7887
            3   C8x C    17.4020  -17.1922
            4   C8x C    16.1389  -17.8939
            5   C8y C    14.9460  -17.1922
            6   C8x C    14.9460  -15.7887
            7   C8x C    16.1389  -15.0870
            8   C1b C    18.5949  -15.0870
            9   C1d C    19.7878  -15.7186
            10  N1a N    20.9807  -15.0870
            11  X   Cl   13.6829  -17.8939
            12  C1a C    19.7878  -17.1922
            13  C1a C    19.7878  -14.3853
BOND        12
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 1
            10    5  11 1
            11    9  12 1
            12    9  13 1
///
ENTRY       D03477                      Drug
NAME        Chlortetracycline bisulfate (USP)
FORMULA     C22H23ClN2O8. H2SO4
EXACT_MASS  576.0817
MOL_WEIGHT  576.9581
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB21 D06AA02 J01AA03 S01AA02
            Chemical structure group: DG00007
EFFICACY    Antibacterial, Antiprotozoal, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     PubChem: 17397613
            LigandBox: D03477
ATOM        38
            1   C8x C     6.9300  -18.8300
            2   C8x C     6.9300  -20.2300
            3   C8y C     8.1424  -20.9300
            4   C8y C     9.3549  -20.2300
            5   C8y C     9.3549  -18.8300
            6   C8y C     8.1424  -18.1300
            7   C5x C    10.5673  -20.9300
            8   C2y C    11.7797  -20.2300
            9   C1y C    11.7797  -18.8300
            10  C1z C    10.5673  -18.1300
            11  C2y C    12.9922  -20.9300
            12  C1z C    14.2046  -20.2300
            13  C1y C    14.2046  -18.8300
            14  C1x C    12.9922  -18.1300
            15  C5x C    15.4170  -20.9300
            16  C2y C    16.6295  -20.2300
            17  C2y C    16.6295  -18.8300
            18  C1y C    15.4170  -18.1300
            19  X   Cl    8.1424  -16.7302
            20  O1a O     8.1424  -22.3298
            21  O5x O    10.5673  -22.3300
            22  O1a O    12.9922  -22.3297
            23  O5x O    15.4170  -22.3299
            24  C5a C    17.8646  -20.9434
            25  O1a O    17.8646  -18.1166
            26  N1a N    19.0719  -20.2466
            27  O5a O    17.8642  -22.3299
            28  O1a O     9.3549  -17.4300
            29  C1a C    10.5673  -16.2400
            30  N1c N    15.4170  -16.7301
            31  O1a O    14.2046  -21.6300
            32  C1a C    14.1918  -16.0226
            33  C1a C    16.6167  -16.0374
            34  S4a S    23.1420  -19.1500
            35  O1d O    23.1420  -17.7500
            36  O1d O    23.1420  -20.5500
            37  O1d O    21.7419  -19.1500
            38  O1d O    24.5419  -19.1500
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   17  25 1
            29   24  26 1
            30   24  27 2
            31   10  28 1 #Up
            32   10  29 1 #Down
            33   18  30 1 #Down
            34   12  31 1 #Down
            35   30  32 1
            36   30  33 1
            37   34  35 2
            38   34  36 2
            39   34  37 1
            40   34  38 1
///
ENTRY       D03478                      Drug
NAME        Choriogonadotropin alfa (USAN/INN);
            Choriogonadotropin alfa (genetical recombination) (JAN);
            Ovidrel (TN)
SEQUENCE    (alpha-subunit) APDVQDCPEC TLQENPFFSQ PGAPILQCMG CCFSRAYPTP
            LRSKKTMLVQ KNVTSESTCC VAKSYNRVTV MGGFKVENHT ACHCSTCYYH KS
            (Glycosylation site: 52; 78)
            (beta-subunit) SKEPLRPRCR PINATLAVEK EGCPVCITVN TTICAGYCPT
            MTRVLQGVLP ALPQVVCNYR DVRFESIRLP GCPRGVNPVV SYAVALSCQC ALCRRSTTDC
            GGPKDHPLTC DDPRFQDSSS SKAPPPSLPS PSRLPGPSDT PILPQ
            (Glycosylation site: 13; 30; 121; 127; 132; 138)
  TYPE      Peptide
REMARK      Therapeutic category: 2413
            ATC code: G03GA08
            Product: D03478<JP/US>
EFFICACY    Ovulation inducing agent, Luteinizing hormone/choriogonadotropin receptor agonist
COMMENT     Gonadotropin, chorionic (human alfa-subunit protein moiety reduced), complex with chorionic gonadotropin (human beta-subunit protein moiety reduced)
            alfa-Subunit [DR:D04429]
            beta-Subunit (CAS 56832-34-9)
            Treatment of infertility, Cryptorchidism therapy adjuvant (recombinant human chorionic gonadotropin (rhCG))
TARGET      LHCGR [HSA:3973] [KO:K04248]
INTERACTION  
DBLINKS     CAS: 177073-44-8
            PubChem: 17397614
///
ENTRY       D03479                      Drug
NAME        Chromic chloride (USP);
            Chromic chloride (TN)
FORMULA     CrCl3. 6H2O
EXACT_MASS  264.9105
MOL_WEIGHT  266.4468
REMARK      Product: D03479<US>
EFFICACY    Supplement (chromium)
DBLINKS     CAS: 10060-12-5
            PubChem: 17397615
            NIKKAJI: J2.635.727F
ATOM        10
            1   Z   Cr   11.4800  -16.3100
            2   X   Cl   12.8324  -17.2200
            3   X   Cl   10.1276  -17.2200
            4   X   Cl   11.4800  -14.9100
            5   O0  O    17.1500  -16.1000
            6   O0  O    17.1500  -16.1000
            7   O0  O    17.1500  -16.1000
            8   O0  O    17.1500  -16.1000
            9   O0  O    17.1500  -16.1000
            10  O0  O    17.1500  -16.1000
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
BRACKET     1    14.9800  -16.8700   14.9800  -15.3300
            1    17.7100  -15.3300   17.7100  -16.8700
            1  6
  ORIGINAL  1    5
  REPEAT    1    6   7   8   9  10
///
ENTRY       D03480                      Drug
NAME        Chromic chloride Cr 51 (USAN)
FORMULA     CrCl3
EXACT_MASS  155.8513
MOL_WEIGHT  158.3551
EFFICACY    Radioactive agent
DBLINKS     CAS: 16284-59-6
            PubChem: 17397616
ATOM        4
            1   Z   Cr   18.4665  -15.3996
            2   X   Cl   19.6854  -16.2198
            3   X   Cl   17.2477  -16.2198
            4   X   Cl   18.4665  -14.1379
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       D03481                      Drug
NAME        Chromic phosphate Cr 51 (USAN)
FORMULA     PO4. Cr
EXACT_MASS  145.8982
MOL_WEIGHT  146.9675
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17397617
            LigandBox: D03481
ATOM        6
            1   P1b P    32.3776  -18.6524
            2   O1c O    32.4361  -17.2539
            3   O1c O    30.9734  -18.6466 #-
            4   O1c O    33.7762  -18.6524 #-
            5   O1c O    32.4361  -20.0510 #-
            6   Z   Cr   37.1700  -19.0400 #3+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       D03482                      Drug
NAME        Chromic phosphate P 32 (USP);
            Phosphocol P32 (TN)
FORMULA     PO4. Cr
EXACT_MASS  147.8941
MOL_WEIGHT  146.9675
EFFICACY    Radioactive agent
DBLINKS     CAS: 24381-60-0
            PubChem: 17397618
            LigandBox: D03482
ATOM        6
            1   P1b P    32.9077  -18.6323
            2   O1c O    32.8976  -17.4029
            3   O1c O    30.9963  -18.6272 #-
            4   O1c O    34.1372  -18.6323 #-
            5   O1c O    32.8976  -19.8619 #-
            6   Z   Cr   37.1208  -18.9731 #3+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       D03483                      Drug
NAME        Chymopapain (USAN/INN);
            Chymodiactin (TN)
REMARK      ATC code: M09AB01
EFFICACY    Enzyme (proteolytic)
COMMENT     cysteine protease [EC:3.4.22.6]
DBLINKS     CAS: 9001-09-6
            PubChem: 17397619
///
ENTRY       D03484                      Drug
NAME        Chymotrypsin (JAN/USP/INN);
            Catarase (TN)
REMARK      ATC code: B06AA04 S01KX01
EFFICACY    Enzyme (proteolytic)
COMMENT     See Chymotrypsin [KO:K01310] [EC:3.4.21.1]
DBLINKS     CAS: 9004-07-3
            PubChem: 17397620
            NIKKAJI: J209.138K
///
ENTRY       D03485                      Drug
NAME        Ciclafrine hydrochloride (USAN)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
EFFICACY    Antihypotensive
INTERACTION  
DBLINKS     CAS: 51222-36-7
            PubChem: 17397621
            LigandBox: D03485
            NIKKAJI: J244.417H
ATOM        19
            1   X   Cl   20.3700  -27.3700
            2   C8y C    13.5800  -25.4100
            3   C8x C    13.5800  -26.8100
            4   C8x C    14.7700  -27.5100
            5   C8x C    16.0300  -26.8100
            6   C8y C    16.0300  -25.4100
            7   C8x C    14.7700  -24.7100
            8   O1a O    12.3900  -24.7100
            9   C1y C    17.2200  -24.7100
            10  C1x C    18.4100  -25.4800
            11  N1x N    19.4600  -24.6400
            12  C1z C    19.0400  -23.3800
            13  O2x O    17.6400  -23.3800
            14  C1x C    18.4800  -20.9300
            15  C1x C    19.6700  -20.3000
            16  C1x C    21.0000  -20.8600
            17  C1x C    21.2800  -22.2600
            18  C1x C    18.1300  -22.3300
            19  C1x C    20.4400  -23.3800
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 1
            14   16  17 1
            15   14  18 1
            16   17  19 1
            17   15  16 1
            18   18  12 1
            19   14  15 1
            20   12  19 1
///
ENTRY       D03486                      Drug
NAME        Ciclazindol (USAN/INN)
FORMULA     C17H15ClN2O
EXACT_MASS  298.0873
MOL_WEIGHT  298.7668
EFFICACY    Antidepressant
DBLINKS     CAS: 37751-39-6
            PubChem: 17397622
            LigandBox: D03486
            NIKKAJI: J17.425D
ATOM        21
            1   C8x C    23.4486  -16.5874
            2   C8x C    23.4486  -17.9872
            3   C8x C    24.6609  -18.6871
            4   C8y C    25.8732  -17.9872
            5   C8y C    25.8732  -16.5874
            6   C8x C    24.6609  -15.8875
            7   N1y N    27.2045  -18.4197
            8   C2y C    28.0273  -17.2873
            9   C1z C    27.2045  -16.1548
            10  C8y C    27.2045  -14.7548
            11  C8x C    28.4292  -14.0475
            12  C8y C    28.4289  -12.6475
            13  C8x C    27.2163  -11.9477
            14  C8x C    25.9917  -12.6551
            15  C8x C    25.9920  -14.0551
            16  O1a O    28.5568  -15.7925
            17  X   Cl   29.6248  -11.9570
            18  N2x N    29.4273  -17.2873
            19  C1x C    30.1214  -18.4898
            20  C1x C    29.4203  -19.7039
            21  C1x C    28.0203  -19.7039
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1
            19   12  17 1
            20    8  18 2
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21   7 1
///
ENTRY       D03487                      Drug
NAME        Cicletanine (USAN/INN)
FORMULA     C14H12ClNO2
EXACT_MASS  261.0557
MOL_WEIGHT  261.7036
REMARK      ATC code: C03BX03
            Chemical structure group: DG00271
EFFICACY    Antihypertensive, Diuretic
COMMENT     Fropyridine derivative
DBLINKS     CAS: 89943-82-8
            PubChem: 17397623
            LigandBox: D03487
            NIKKAJI: J55.610F
ATOM        18
            1   C8y C    24.4915  -15.3406
            2   C8y C    25.6868  -16.0520
            3   C8y C    23.2730  -16.0461
            4   C1x C    24.7890  -13.9762
            5   C1y C    26.7305  -15.1249
            6   C8x C    25.6926  -17.4455
            7   C8y C    23.2730  -17.4455
            8   O1a O    22.0543  -15.3406
            9   O2x O    26.1765  -13.8422
            10  N5x N    24.4915  -18.1452
            11  C1a C    22.0583  -18.1485
            12  C8y C    28.1305  -15.1249
            13  C8x C    28.8308  -16.3377
            14  C8x C    30.2308  -16.3377
            15  C8y C    30.9308  -15.1253
            16  C8x C    30.2305  -13.9125
            17  C8x C    28.8305  -13.9125
            18  X   Cl   32.3400  -15.1253
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    5   9 1
            11    7  10 1
            12    7  11 1
            13    5  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
///
ENTRY       D03488                      Drug
NAME        Ciclopirox (USP/INN);
            Loprox (TN);
            Penlac (TN)
FORMULA     C12H17NO2
EXACT_MASS  207.1259
MOL_WEIGHT  207.2689
REMARK      ATC code: D01AE14 G01AX12
            Chemical structure group: DG00374
            Product (DG00374): D03488<US> D01364<US>
EFFICACY    Antifungal
  DISEASE   Tinea pedis [DS:H01316]
            Tnea corporis [DS:H01316]
            Seborrheic Dermatitis [DS:H01652]
COMMENT     Pyridone derivative
DBLINKS     CAS: 29342-05-0
            PubChem: 17397624
            ChEBI: 453011
            PDB-CCD: B4O
            LigandBox: D03488
            NIKKAJI: J3.173I
ATOM        15
            1   N4y N    18.8702  -16.2279
            2   C8y C    17.6585  -15.5265
            3   C8x C    17.6616  -14.1239
            4   C8y C    18.8728  -13.4290
            5   C8x C    20.0845  -14.1304
            6   C8y C    20.0850  -15.5267
            7   C1y C    16.4448  -16.2245
            8   C1x C    16.4470  -17.6239
            9   C1x C    15.2335  -18.3221
            10  C1x C    14.0221  -17.6200
            11  C1x C    14.0243  -16.2199
            12  C1x C    15.2380  -15.5219
            13  O5x O    21.2975  -16.2266
            14  O1b O    18.8694  -17.6280
            15  C1a C    18.8753  -12.0289
BOND        16
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6  13 2
            11    6   1 1
            12    1  14 1
            13    4  15 1
            14    2   7 1
            15    1   2 1
            16    2   3 2
///
ENTRY       D03489                      Drug
NAME        Cicloprofen (USAN/INN)
FORMULA     C16H14O2
EXACT_MASS  238.0994
MOL_WEIGHT  238.2812
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 36950-96-6
            PubChem: 17397625
            LigandBox: D03489
            NIKKAJI: J19.780G
ATOM        18
            1   C8y C    19.3200   -9.8700
            2   C8y C    19.3200  -11.2700
            3   C8y C    21.7449  -11.2700
            4   C8y C    21.7449   -9.8700
            5   C1x C    20.5324   -9.1700
            6   C8x C    22.9573  -11.9700
            7   C8x C    24.1697  -11.2700
            8   C8y C    24.1697   -9.8700
            9   C8x C    22.9573   -9.1700
            10  C8x C    18.1076   -9.1700
            11  C8x C    16.8951   -9.8700
            12  C8x C    16.8951  -11.2700
            13  C8x C    18.1076  -11.9700
            14  C1c C    25.3624   -9.1700
            15  C6a C    26.5749   -9.8700
            16  O6a O    27.7873   -9.1700
            17  C1a C    25.3574   -7.7701
            18  O6a O    26.5749  -11.2698
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    4   9 1
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   2 2
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19   14  17 1
            20   15  18 2
///
ENTRY       D03490                      Drug
NAME        Cicloprolol hydrochloride (USAN)
FORMULA     C18H29NO4. HCl
EXACT_MASS  359.1863
MOL_WEIGHT  359.8881
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
EFFICACY    Antihypertensive, beta1-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 63686-79-3
            PubChem: 17397626
            LigandBox: D03490
ATOM        24
            1   O2a O    19.4600  -16.8700
            2   C1b C    20.7200  -16.1700
            3   C1c C    21.9100  -16.8700
            4   C1b C    23.1000  -16.1700
            5   O1a O    21.9100  -18.2700
            6   N1b N    24.2900  -16.8700
            7   C1c C    25.4800  -16.1700
            8   C1a C    26.6700  -16.8700
            9   C1a C    25.4800  -14.7700
            10  C8y C    19.4600  -18.2700
            11  C8x C    18.2000  -18.9700
            12  C8x C    18.2000  -20.3700
            13  C8y C    19.3900  -21.0700
            14  C8x C    20.6500  -20.3700
            15  C8x C    20.6500  -18.9700
            16  O2a O    19.3900  -22.4700
            17  C1b C    18.2000  -23.1700
            18  C1b C    17.0100  -22.4700
            19  O2a O    15.7500  -23.1700
            20  C1b C    14.5600  -22.4000
            21  C1y C    13.3700  -23.1000
            22  C1x C    11.9700  -23.1000
            23  C1x C    12.6700  -24.2900
            24  X   Cl   26.1800  -21.7000
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   22  21 1
            23   23  22 1
            24   21  23 1
///
ENTRY       D03491                      Drug
NAME        Cidoxepin hydrochloride (USAN)
FORMULA     C19H21NO. HCl
EXACT_MASS  315.139
MOL_WEIGHT  315.8371
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
EFFICACY    Antidepressant
TARGET      HRH1 [HSA:3269] [KO:K04149]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 25127-31-5
            PubChem: 17397627
            LigandBox: D03491
ATOM        22
            1   X   Cl   14.7642  -24.7764
            2   C1x C     8.1900  -25.2000
            3   C8y C     7.3500  -24.0800
            4   C8y C     7.7000  -22.7500
            5   C2y C     8.9600  -22.1900
            6   O2x O     9.5900  -25.2000
            7   C8y C    10.2200  -22.8200
            8   C8y C    10.5000  -24.1500
            9   C8x C     6.7200  -21.7700
            10  C8x C     5.3200  -22.1900
            11  C8x C     5.0400  -23.5200
            12  C8x C     6.0200  -24.5000
            13  C8x C    11.8300  -24.5700
            14  C8x C    12.8800  -23.6600
            15  C8x C    12.6000  -22.3300
            16  C8x C    11.2700  -21.8400
            17  C2b C     8.9600  -20.7200
            18  C1b C    10.1666  -20.0100
            19  C1b C    11.3763  -20.6953
            20  N1c N    12.5966  -19.9770
            21  C1a C    13.8058  -20.6613
            22  C1a C    12.5843  -18.5501
BOND        23
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13    8  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    7  16 2
            18    5  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
///
ENTRY       D03492                      Drug
NAME        Cifenline (USAN);
            Cibenzoline (INN)
FORMULA     C18H18N2
EXACT_MASS  262.147
MOL_WEIGHT  262.3489
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C01BG07
            Chemical structure group: DG00209
            Product (DG00209): D01455<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 53267-01-9
            PubChem: 17397628
            LigandBox: D03492
            NIKKAJI: J10.744A
ATOM        20
            1   C8x C    19.5019  -17.1162
            2   C8x C    19.5019  -18.5190
            3   C8x C    20.6944  -19.2204
            4   C8x C    21.9569  -18.5190
            5   C8y C    21.9569  -17.1162
            6   C8x C    20.6944  -16.4147
            7   C1z C    23.1494  -16.4119
            8   C1x C    22.4479  -15.2195
            9   C1y C    23.8508  -15.2195
            10  C2y C    25.0690  -14.5198
            11  N2x N    26.3857  -14.9249
            12  C1x C    27.1780  -13.7977
            13  C1x C    26.3508  -12.6959
            14  N1x N    25.0473  -13.1422
            15  C8x C    24.3418  -18.5190
            16  C8y C    24.3418  -17.1162
            17  C8x C    25.6044  -19.2204
            18  C8x C    26.7968  -18.5190
            19  C8x C    26.7968  -17.1162
            20  C8x C    25.6044  -16.4147
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 1
            8     9   7 1
            9     7   8 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    5   7 1
            17   15  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 2
            23    7  16 1
///
ENTRY       D03493                      Drug
NAME        Ciglitazone (USAN/INN)
FORMULA     C18H23NO3S
EXACT_MASS  333.1399
MOL_WEIGHT  333.4451
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 74772-77-3
            PubChem: 17397629
            ChEBI: 64227
            LigandBox: D03493
            NIKKAJI: J20.561C
ATOM        23
            1   C1y C    31.2900  -19.3900
            2   C1b C    30.0300  -18.6900
            3   C8y C    28.8400  -19.3900
            4   C8x C    27.6500  -18.6900
            5   C8x C    28.8400  -20.7900
            6   C8x C    26.3900  -19.3900
            7   C8x C    27.6500  -21.4900
            8   C8y C    26.3900  -20.7900
            9   O2a O    25.2000  -21.4900
            10  C1b C    23.9400  -20.7900
            11  C1z C    22.7500  -21.4900
            12  C1x C    21.5600  -20.7900
            13  C1x C    20.3700  -21.4900
            14  C1x C    20.3700  -22.8900
            15  C1x C    21.5600  -23.5900
            16  C1x C    22.7500  -22.8900
            17  C1a C    22.7500  -20.0900
            18  C5x C    31.2840  -20.7900
            19  N1x N    32.6137  -21.2283
            20  C5x C    33.4414  -20.0992
            21  S2x S    32.6233  -18.9631
            22  O5x O    34.8599  -20.1053
            23  O5x O    30.1519  -21.6052
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    7   8 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   11  17 1
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   20  22 2
            25   18  23 2
///
ENTRY       D03494                      Drug
NAME        Ciladopa hydrochloride (USAN);
            Tremerase (TN)
FORMULA     C21H26N2O4. HCl
EXACT_MASS  406.1659
MOL_WEIGHT  406.9031
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 83529-09-3
            PubChem: 17397630
            LigandBox: D03494
ATOM        28
            1   C8y C    13.4400  -17.6400
            2   C8y C    13.4400  -19.0400
            3   C8x C    14.6300  -19.7400
            4   C8x C    15.8900  -19.0400
            5   C8y C    15.8900  -17.6400
            6   C8x C    14.6300  -16.9400
            7   O2a O    12.2500  -19.7400
            8   C1a C    11.0600  -19.0400
            9   C1c C    17.0800  -16.9400
            10  C1b C    18.2700  -17.6400
            11  N1y N    19.4600  -16.9400
            12  O2a O    12.2500  -16.9400
            13  C1a C    11.0600  -17.6400
            14  O1a O    17.0800  -15.5400
            15  C1x C    20.7200  -17.6400
            16  C1x C    21.9800  -16.9400
            17  N1y N    21.9800  -15.5400
            18  C1x C    20.7900  -14.8400
            19  C1x C    19.4600  -15.5400
            20  C2y C    23.1700  -14.8400
            21  C2x C    23.2400  -13.4400
            22  C2x C    24.2900  -12.6700
            23  C2x C    25.6900  -12.9500
            24  C5x C    24.2900  -15.7500
            25  C2x C    26.2500  -14.2800
            26  C2x C    25.6200  -15.4700
            27  O5x O    23.9400  -17.0800
            28  X   Cl   22.6800  -19.7400
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 1
            14    9  14 1 #Down
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   11  19 1
            21   17  20 1
            22   22  23 2
            23   20  24 1
            24   23  25 1
            25   21  22 1
            26   24  26 1
            27   20  21 2
            28   25  26 2
            29   24  27 2
///
ENTRY       D03495                      Drug
NAME        Cilansetron (USAN/INN)
FORMULA     C20H21N3O
EXACT_MASS  319.1685
MOL_WEIGHT  319.4002
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
REMARK      ATC code: A03AE03
            Chemical structure group: DG00047
EFFICACY    Antidiarrheal, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 120635-74-7
            PubChem: 17397631
            LigandBox: D03495
            NIKKAJI: J554.930B
ATOM        24
            1   C8y C    19.4600  -15.2600
            2   C8y C    19.4600  -13.8600
            3   C1x C    18.2700  -13.1600
            4   C1x C    17.0800  -13.8600
            5   C1y C    17.0800  -15.2600
            6   C5x C    18.2700  -15.9600
            7   C8y C    20.7900  -15.6800
            8   C8y C    21.6300  -14.5600
            9   N4y N    20.7900  -13.4400
            10  C8y C    23.0300  -14.5600
            11  C8x C    23.7300  -15.7500
            12  C1x C    23.7300  -13.3700
            13  C1x C    23.0300  -12.1800
            14  C1x C    21.6300  -12.1800
            15  C8x C    23.0300  -16.9400
            16  C8x C    21.6300  -16.9400
            17  O5x O    18.2700  -17.3600
            18  C1b C    15.8200  -15.9600
            19  N4y N    14.6300  -15.2600
            20  C8y C    14.6300  -13.8600
            21  N5x N    13.3000  -13.4400
            22  C8x C    12.4600  -14.5600
            23  C8x C    13.3000  -15.6800
            24  C1a C    15.7592  -13.0324
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 2
            12   10  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   11  15 2
            17   15  16 1
            18   16   7 2
            19    9  14 1
            20    6  17 2
            21    5  18 1 #Up
            22   18  19 1
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   19  23 1
            28   20  24 1
///
ENTRY       D03496                      Drug
NAME        Cilansetron hydrochloride (USAN)
FORMULA     C20H21N3O. HCl. H2O
EXACT_MASS  373.1557
MOL_WEIGHT  373.8765
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
REMARK      ATC code: A03AE03
            Chemical structure group: DG00047
EFFICACY    Antidiarrheal, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 209859-87-0
            PubChem: 17397632
            LigandBox: D03496
ATOM        26
            1   X   Cl   24.8009  -15.9479
            2   O0  O    25.2888  -13.7175
            3   C8y C    18.0231  -15.3010
            4   C8y C    18.0231  -13.9037
            5   C1x C    16.8353  -13.2050
            6   C1x C    15.6476  -13.9037
            7   C1y C    15.6476  -15.3010
            8   C5x C    16.8353  -15.9997
            9   C8y C    19.3505  -15.7202
            10  C8y C    20.1889  -14.6024
            11  N4y N    19.3505  -13.4845
            12  C8y C    21.5863  -14.6024
            13  C8x C    22.2850  -15.7901
            14  C1x C    22.2850  -13.4146
            15  C1x C    21.5863  -12.2269
            16  C1x C    20.1889  -12.2269
            17  C8x C    21.5863  -16.9778
            18  C8x C    20.1889  -16.9778
            19  O5x O    16.8353  -17.3970
            20  C1b C    14.3900  -15.9997
            21  N4y N    13.2022  -15.3010
            22  C8y C    13.2022  -13.9037
            23  N5x N    11.8748  -13.4845
            24  C8x C    11.0363  -14.6024
            25  C8x C    11.8748  -15.7202
            26  C1a C    14.3293  -13.0777
BOND        28
            1     3   4 2
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     3   8 1
            7     3   9 1
            8     9  10 1
            9    10  11 1
            10    4  11 1
            11   10  12 2
            12   12  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   13  17 2
            17   17  18 1
            18   18   9 2
            19   11  16 1
            20    8  19 2
            21    7  20 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   21  25 1
            28   22  26 1
///
ENTRY       D03497                      Drug
NAME        Cilengitide (USAN/INN)
FORMULA     C27H40N8O7
EXACT_MASS  588.302
MOL_WEIGHT  588.6559
EFFICACY    Angiogenesis inhibitor, Integrin antagonist
TARGET      ITGAV-ITGB3/ITGB5 [HSA:3685 3690 3693] [KO:K06487 K06493 K06588]
DBLINKS     CAS: 188968-51-6
            PubChem: 17397633
            ChEBI: 177833
            LigandBox: D03497
            NIKKAJI: J2.397.126G
ATOM        42
            1   C1x C    17.7800  -12.2500
            2   N1x N    17.7800  -13.6500
            3   N1x N    20.2049  -12.2500
            4   C5x C    18.9924  -11.5500
            5   C5x C    16.5676  -14.3500
            6   C1y C    16.5676  -15.7500
            7   N1x N    17.7800  -16.4500
            8   C5x C    17.7800  -17.8500
            9   C1y C    18.9924  -18.5500
            10  N1y N    20.2049  -17.8500
            11  C5x C    20.2049  -16.4500
            12  C1y C    21.4360  -15.7390
            13  N1x N    21.4357  -14.3501
            14  O5x O    18.9924  -10.1502
            15  O5x O    15.3721  -13.6596
            16  O5x O    16.5676  -18.5500
            17  O5x O    19.0114  -15.7608
            18  C1b C    15.3721  -16.4404
            19  C1b C    14.1847  -15.7549
            20  C1b C    12.9935  -16.4429
            21  N1b N    11.8040  -15.7562
            22  C2c C    10.6139  -16.4435
            23  N1a N     9.4238  -15.7565
            24  N2a N    10.6139  -17.8498
            25  C1c C    18.9924  -19.9498
            26  C1a C    17.7632  -20.6597
            27  C1a C    20.1880  -20.6402
            28  C1a C    21.4360  -18.5610
            29  C1b C    22.9912  -16.7846
            30  C8y C    24.1735  -16.1018
            31  C8x C    25.3675  -16.7912
            32  C8x C    26.5799  -16.0911
            33  C8x C    26.5799  -14.6911
            34  C8x C    25.3859  -14.0018
            35  C8x C    24.1735  -14.7018
            36  C1y C    21.4360  -11.5390
            37  C5x C    22.6362  -13.6566
            38  O5x O    23.9610  -14.0171
            39  C1b C    21.7996  -10.2024
            40  C6a C    23.1213   -9.8539
            41  O6a O    24.1045  -10.8451
            42  O6a O    23.4832   -8.5235
BOND        43
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    4  14 2
            14    5  15 2
            15    8  16 2
            16   11  17 2
            17    6  18 1 #Up
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    9  25 1 #Up
            25   25  26 1
            26   25  27 1
            27   10  28 1
            28   12  29 1 #Down
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   30  35 1
            36    3  36 1
            37   13  37 1
            38   36  37 1
            39   37  38 2
            40   36  39 1 #Up
            41   39  40 1
            42   40  41 1
            43   40  42 2
///
ENTRY       D03498                      Drug
NAME        Cilmostim (USAN/INN);
            Macstim (TN)
FORMULA     C2198H3424N588O704S28
EXACT_MASS  50216.2383
MOL_WEIGHT  50248.0424
SEQUENCE    EEVSEYCSHM IGSGHLQSLQ RLIDSQMETS CQITFEFVDQ EQLKDPVCYL KKAFLLVQDI
            MEDTMRFRDN TPNAIAIVQL QELSLRLKSC FTKDYEEHDK ACVRTFYETP LQLLEKVKNV
            FNETKNLLDK DWNIFSKNCN NSFAECSSQD VVTKPDCNCL YPKAIPSSDP ASVSPHQPLA
            PSMAPVAGLT WEDSEGTEGS SLLPGEQPLH TVDPGSAKQR PPR
  TYPE      Peptide
EFFICACY    Hematopoietic stimulant, Macrophage colony-stimulating factor (M-CSF)
COMMENT     Mactophage-colony stimulating factor (M-CSF) [HSA:1435] [KO:K05453]
DBLINKS     CAS: 148637-05-2
            PubChem: 17397634
///
ENTRY       D03499                      Drug
NAME        Cilobamine mesylate (USAN)
FORMULA     C17H23Cl2NO. CH4SO3
EXACT_MASS  423.1038
MOL_WEIGHT  424.3823
EFFICACY    Antidepressant
DBLINKS     CAS: 69429-85-2
            PubChem: 17397635
            LigandBox: D03499
ATOM        26
            1   C1y C    21.3045  -14.8997
            2   C1z C    22.6172  -15.3048
            3   C1x C    20.3126  -15.8502
            4   C1x C    20.5786  -14.8567
            5   C1y C    22.2280  -16.6853
            6   C1x C    19.9234  -17.2306
            7   C1y C    20.9154  -16.2801
            8   C1x C    21.3029  -13.6833
            9   N1b N    23.1028  -18.1178
            10  C1c C    24.4727  -18.1522
            11  C1a C    25.1997  -16.9629
            12  C1a C    25.1262  -19.3531
            13  C8y C    23.8407  -14.6390
            14  C8x C    25.0272  -15.3647
            15  C8y C    26.3208  -14.6989
            16  C8y C    26.2860  -13.3062
            17  C8x C    25.0996  -12.5807
            18  C8x C    23.8759  -13.2464
            19  X   Cl   27.5208  -12.6346
            20  X   Cl   27.4680  -15.4430
            21  O1a O    23.7110  -16.1778
            22  O1d O    32.9069  -15.2950
            23  S4a S    32.9069  -16.6919
            24  C1a C    31.5101  -16.6919
            25  O1d O    34.3038  -16.6919
            26  O1d O    32.9069  -18.0887
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 1
            7     5   7 1
            8     6   7 1
            9     1   8 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   15  20 1
            23    2  21 1
            24   22  23 2
            25   23  24 1
            26   23  25 1
            27   23  26 2
///
ENTRY       D03500                      Drug
NAME        Cilofungin (USAN/INN)
FORMULA     C49H71N7O17
EXACT_MASS  1029.4906
MOL_WEIGHT  1030.1247
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
COMMENT     Echinocandins
TARGET      beta-1,3-glucan synthase [KO:K00706]
DBLINKS     CAS: 79404-91-4
            PubChem: 47205843
            LigandBox: D03500
            NIKKAJI: J348.501C
ATOM        73
            1   N1y N     9.5900  -18.1300
            2   C5a C    10.7800  -18.8300
            3   C1c C    12.0400  -18.1300
            4   C5a C    12.0400  -15.9600
            5   N1b N    13.2300  -18.8300
            6   C5a C    14.4200  -18.1300
            7   C1c C    14.4200  -15.9600
            8   N1b N    13.2300  -15.2600
            9   C1c C    15.6800  -18.8300
            10  C1b C    16.8700  -18.1300
            11  N1b N    16.8700  -15.9600
            12  C5a C    15.6800  -15.2600
            13  C1c C    18.0600  -18.8300
            14  C1c C    19.3200  -18.1300
            15  C5a C    19.3200  -15.9600
            16  C1c C    18.0600  -15.2600
            17  N1b N    20.5100  -18.8300
            18  C5a C    21.7000  -18.1300
            19  C1y C    21.7000  -15.9600
            20  N1y N    20.5100  -15.2600
            21  O5a O    15.6800  -13.8600
            22  C1c C    18.0600  -11.9700
            23  C1a C    19.2500  -11.2700
            24  O1a O    16.8700  -11.2700
            25  O5a O    19.3200  -17.3600
            26  C1y C    22.7500  -15.0500
            27  C1y C    22.1900  -13.7200
            28  C1x C    20.7900  -13.7200
            29  O1a O    24.1500  -15.3300
            30  C1c C    14.4200  -13.3700
            31  O1a O    15.6100  -12.6700
            32  C1c C    13.2300  -12.6700
            33  O1a O    12.0400  -13.3700
            34  C8y C    13.2300  -11.2700
            35  C8x C    14.4200  -10.5700
            36  C8x C    14.4200   -9.1700
            37  C8y C    13.2300   -8.4700
            38  C8x C    11.9700   -9.1700
            39  C8x C    11.9700  -10.5700
            40  O1a O    13.2300   -7.0700
            41  O5a O    22.8900  -18.8300
            42  N1b N    15.6800  -23.1700
            43  O5a O    14.4200  -16.7300
            44  C5a C    16.8700  -23.8700
            45  C8y C    18.0600  -23.1700
            46  O5a O    16.8700  -25.2700
            47  O5a O    10.7800  -20.2300
            48  C1c C    12.0400  -20.8600
            49  C1a C    10.8500  -21.5600
            50  O1a O    13.2300  -21.5600
            51  O5a O    12.0400  -17.3600
            52  C1y C     9.5900  -15.9600
            53  C1x C     8.2585  -15.5274
            54  C1y C     7.4356  -17.0800
            55  C1x C     8.2585  -18.5626
            56  O1a O     6.0201  -17.0937
            57  C1a C    22.9053  -12.5166
            58  O1a O    18.0428  -20.2299
            59  O1a O    19.3200  -19.5300
            60  C8x C    19.2724  -23.8700
            61  C8x C    20.4849  -23.1700
            62  C8y C    20.4849  -21.7700
            63  C8x C    19.2724  -21.0700
            64  C8x C    18.0600  -21.7700
            65  O2a O    21.7160  -21.0590
            66  C1b C    22.9212  -21.7547
            67  C1b C    24.1035  -21.0719
            68  C1b C    25.2975  -21.7612
            69  C1b C    26.4854  -21.0752
            70  C1b C    27.6724  -21.7700
            71  C1b C    28.8849  -21.0700
            72  C1b C    30.0973  -21.7700
            73  C1a C    31.3097  -21.0700
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   5 1 #Down
            4     5   6 1
            5     7   8 1 #Down
            6     4   8 1
            7     6   9 1
            8     9  10 1
            9    11  12 1
            10    7  12 1
            11   10  13 1
            12   13  14 1
            13   15  16 1
            14   11  16 1
            15   14  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   15  20 1
            20   12  21 2
            21   16  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   15  25 2
            25   19  26 1
            26   26  27 1
            27   27  28 1
            28   20  28 1
            29   26  29 1 #Down
            30    7  30 1
            31   30  31 1 #Up
            32   30  32 1
            33   32  33 1 #Up
            34   32  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   34  39 1
            41   37  40 1
            42   18  41 2
            43    9  42 1 #Down
            44    6  43 2
            45   42  44 1
            46   44  46 2
            47    2  47 2
            48    3  48 1
            49   48  49 1
            50   48  50 1 #Down
            51    4  51 2
            52    1  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56    1  55 1
            57   52   4 1
            58   54  56 1 #Down
            59   44  45 1
            60   27  57 1 #Down
            61   13  58 1 #Down
            62   14  59 1 #Down
            63   45  60 2
            64   60  61 1
            65   61  62 2
            66   62  63 1
            67   63  64 2
            68   45  64 1
            69   62  65 1
            70   68  69 1
            71   65  66 1
            72   66  67 1
            73   67  68 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
///
ENTRY       D03501                      Drug
NAME        Ciluprevir (USAN/INN)
FORMULA     C40H50N6O8S
EXACT_MASS  774.3411
MOL_WEIGHT  774.9254
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of Hepatitis C infection
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 300832-84-2
            PubChem: 47205844
            LigandBox: D03501
ATOM        55
            1   C1y C    18.3667  -16.3472
            2   C1x C    19.5515  -16.9047
            3   C1y C    20.4575  -15.8593
            4   N1y N    19.7605  -14.6745
            5   C1x C    18.5061  -14.9533
            6   C5x C    21.8514  -15.8593
            7   N1x N    22.5483  -14.7442
            8   O5x O    21.8514  -13.4897
            9   C5x C    20.4575  -13.4897
            10  O5x O    22.6180  -17.0441
            11  C1x C    21.7817  -11.1201
            12  C1x C    20.3878  -11.1201
            13  C1y C    19.6909  -12.2352
            14  C1x C    24.4300  -11.0504
            15  C1x C    23.8028   -9.8656
            16  C1x C    22.4786   -9.8656
            17  C1y C    25.7542  -13.7685
            18  C2x C    26.5209  -12.4443
            19  C2x C    25.8239  -11.0504
            20  C1z C    24.7785  -14.7442
            21  C1x C    26.0330  -15.0927
            22  C6a C    24.8482  -16.1381
            23  O6a O    23.8028  -16.9047
            24  O6a O    26.0330  -16.7653
            25  C8y C    15.5789  -18.9955
            26  C8y C    15.5789  -20.3894
            27  C8y C    16.7637  -18.4380
            28  C8x C    17.9485  -19.0652
            29  C8y C    17.9485  -20.4591
            30  N5x N    16.7637  -21.0864
            31  C8y C    19.1333  -21.1560
            32  O2a O    16.7637  -17.0441
            33  N1b N    18.2970  -12.3049
            34  C7a C    17.6000  -11.0504
            35  O7a O    16.2062  -11.0504
            36  O6a O    18.2970   -9.8656
            37  C1y C    15.5789  -12.2352
            38  N5x N    20.2484  -20.3894
            39  C8x C    19.5515  -22.4802
            40  S2x S    20.9453  -22.4802
            41  C8y C    21.3635  -21.2257
            42  C1c C    23.8028  -21.2257
            43  N1b N    22.6180  -20.5288
            44  C1a C    24.9876  -20.5288
            45  C1a C    23.8028  -22.5499
            46  C1x C    14.2547  -12.2352
            47  C1x C    13.7669  -13.5594
            48  C1x C    14.8820  -14.3957
            49  C1x C    16.0668  -13.5594
            50  C8x C    14.3718  -18.2986
            51  C8x C    13.1646  -18.9955
            52  C8y C    13.1646  -20.3894
            53  C8x C    14.3718  -21.0864
            54  O2a O    11.9389  -21.0973
            55  C1a C    10.7390  -20.4046
BOND        61
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 2
            8     4   9 1
            9     6  10 2
            10   11  12 1
            11   12  13 1
            12   13   9 1
            13   14  15 1
            14   11  16 1
            15   18  19 2
            16   14  19 1
            17   17  20 1
            18   20  21 1
            19   21  17 1
            20   20  22 1 #Down
            21   22  23 2
            22   22  24 1
            23   20   7 1
            24   18  17 1
            25   25  26 1
            26   25  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   26  30 1
            31   29  31 1
            32   27  32 1
            33    1  32 1 #Up
            34    3   6 1
            35   16  15 1
            36   13  33 1 #Up
            37   33  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 1
            41   31  38 1
            42   31  39 2
            43   39  40 1
            44   40  41 1
            45   38  41 2
            46   42  43 1
            47   41  43 1
            48   42  44 1
            49   42  45 1
            50   37  46 1
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   37  49 1
            55   25  50 2
            56   50  51 1
            57   51  52 2
            58   52  53 1
            59   26  53 2
            60   52  54 1
            61   54  55 1
///
ENTRY       D03502                      Drug
NAME        Cimaterol (USAN/INN)
FORMULA     C12H17N3O
EXACT_MASS  219.1372
MOL_WEIGHT  219.2829
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
EFFICACY    Repartitioning agent, beta-Adrenergic receptor agonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 54239-37-1
            PubChem: 17397636
            LigandBox: D03502
            NIKKAJI: J153.940J
ATOM        16
            1   C8y C    13.5100  -14.4900
            2   C8y C    13.5100  -13.0900
            3   C8x C    14.7000  -12.3900
            4   C8x C    15.9600  -13.0900
            5   C8y C    15.9600  -14.4900
            6   C8x C    14.7000  -15.1900
            7   C1c C    17.1500  -15.1900
            8   N1a N    12.3200  -12.3900
            9   C1b C    18.3400  -14.4900
            10  O1a O    17.1500  -16.5900
            11  C3b C    12.2947  -15.1851
            12  N3a N    11.0823  -15.8851
            13  N1b N    19.5581  -15.1801
            14  C1c C    20.7395  -14.4850
            15  C1a C    21.9449  -15.1680
            16  C1a C    20.7281  -13.0900
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    7  10 1
            11    1  11 1
            12   11  12 3
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
///
ENTRY       D03503                      Drug
NAME        Cimetidine hydrochloride (USP);
            Cimetidine hydrochloride (TN)
FORMULA     C10H16N6S. HCl
EXACT_MASS  288.0924
MOL_WEIGHT  288.8002
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: A02BA01
            Chemical structure group: DG00017
            Product (DG00017): D00295<JP/US> D03503<US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
  DISEASE   Duodenal ulcer [DS:H01634]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
DBLINKS     CAS: 70059-30-2
            PubChem: 17397637
            ChEBI: 50362
            LigandBox: D03503
            NIKKAJI: J321.073A
ATOM        18
            1   X   Cl   35.4200  -16.7300
            2   C1b C    27.3161  -14.5481
            3   S2a S    28.5286  -13.8510
            4   C1b C    29.7410  -14.5481
            5   C1b C    30.9533  -13.8510
            6   N1b N    32.1656  -14.5481
            7   C2c C    33.3840  -13.8510
            8   N2b N    33.3840  -12.4455
            9   N1b N    34.5963  -14.5481
            10  C3b C    34.5963  -11.7484
            11  C1a C    35.8088  -13.8510
            12  N3a N    35.8237  -11.0526
            13  C8y C    26.1233  -13.8569
            14  N5x N    26.1233  -12.4555
            15  C8x C    24.7904  -12.0225
            16  N4x N    23.9666  -13.1562
            17  C8y C    24.7904  -14.2900
            18  C1a C    24.3563  -15.6258
BOND        17
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 3
            11    2  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 1
            16   13  17 2
            17   17  18 1
///
ENTRY       D03504                      Drug
NAME        Cinacalcet (USAN)
FORMULA     C22H22F3N
EXACT_MASS  357.1704
MOL_WEIGHT  357.412
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: H05BX01
            Chemical structure group: DG00513
            Product (DG00513): D03505<JP/US>
EFFICACY    Antihypercalcemia, Antihyperparathyroidism, Calcium sensing receptor allosteric modulator
COMMENT     Treatment of hyperparathyroidism and related disorders, such as hypercalcemia (reduction of PTH secretion through modulation of calcium ion receptors on parathyroid cells)
TARGET      CASR [HSA:846] [KO:K04612]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 226256-56-0
            PubChem: 17397638
            ChEBI: 48390
            PDB-CCD: YP4
            LigandBox: D03504
            NIKKAJI: J1.645.239D
ATOM        26
            1   C8x C    17.3516  -12.3789
            2   C8y C    17.3516  -13.7778
            3   C8y C    18.5630  -14.4772
            4   C8y C    19.7745  -13.7778
            5   C8x C    19.7745  -12.3789
            6   C8x C    18.5630  -11.6795
            7   C8x C    16.1402  -14.4772
            8   C8x C    16.1402  -15.8761
            9   C8x C    17.3516  -16.5755
            10  C8x C    18.5630  -15.8761
            11  C1c C    21.0110  -14.4772
            12  N1b N    22.2225  -13.7778
            13  C1b C    23.4339  -14.4772
            14  C1b C    24.6453  -13.7778
            15  C1b C    25.8569  -14.4772
            16  C1a C    21.0173  -15.8899
            17  C8y C    27.0436  -13.7920
            18  C8x C    28.2374  -14.4813
            19  C8y C    29.4499  -13.7814
            20  C8x C    29.4500  -12.3814
            21  C8x C    28.2561  -11.6920
            22  C8x C    27.0436  -12.3920
            23  C1d C    30.6811  -14.4923
            24  X   F    31.8766  -15.1827
            25  X   F    31.3768  -13.2874
            26  X   F    29.9769  -15.7120
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1 #Down
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
///
ENTRY       D03505                      Drug
NAME        Cinacalcet hydrochloride (JAN/USAN);
            Sensipar (TN);
            Mimpara (TN)
FORMULA     C22H22F3N. HCl
EXACT_MASS  393.1471
MOL_WEIGHT  393.8729
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 3999
            ATC code: H05BX01
            Chemical structure group: DG00513
            Product (DG00513): D03505<JP/US>
EFFICACY    Antihypercalcemia, Antihyperparathyroidism, Calcium sensing receptor allosteric modulator
  DISEASE   Secondary hyperparathyroidism [DS:H01669]
            Parathyroid carcinoma [DS:H01558]
            Primary Hyperparathyroidism [DS:H00246]
COMMENT     Treatment of hyperparathyroidism and related disorders, such as hypercalcemia (reduction of PTH secretion through modulation of calcium ion receptors on parathyroid cells)
TARGET      CASR [HSA:846] [KO:K04612]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 364782-34-3
            PubChem: 17397639
            ChEBI: 48391
            LigandBox: D03505
            NIKKAJI: J2.128.387H
ATOM        27
            1   C8x C    14.3657  -13.4461
            2   C8y C    14.3657  -14.8469
            3   C8y C    15.5788  -15.5473
            4   C8y C    16.7920  -14.8469
            5   C8x C    16.7920  -13.4461
            6   C8x C    15.5788  -12.7457
            7   C8x C    13.1526  -15.5473
            8   C8x C    13.1526  -16.9481
            9   C8x C    14.3657  -17.6485
            10  C8x C    15.5788  -16.9481
            11  C1c C    18.0302  -15.5473
            12  N1b N    19.2433  -14.8469
            13  C1b C    20.4564  -15.5473
            14  C1b C    21.6695  -14.8469
            15  C1b C    22.8828  -15.5473
            16  C1a C    18.0365  -16.9620
            17  C8y C    24.0711  -14.8611
            18  C8x C    25.2666  -15.5514
            19  C8y C    26.4808  -14.8505
            20  C8x C    26.4809  -13.4486
            21  C8x C    25.2853  -12.7582
            22  C8x C    24.0711  -13.4592
            23  C1d C    27.7137  -15.5624
            24  X   F    28.9108  -16.2538
            25  X   F    28.4104  -14.3558
            26  X   F    27.0085  -16.7838
            27  X   Cl   32.4800  -15.4700
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1 #Down
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
///
ENTRY       D03506                      Drug
NAME        Cinanserin hydrochloride (USAN)
FORMULA     C20H24N2OS. HCl
EXACT_MASS  376.1376
MOL_WEIGHT  376.9433
EFFICACY    Antiviral
TARGET      SARS coronavirus 3C-like proteinase [KO:K25015]
DBLINKS     CAS: 54-84-2
            PubChem: 17397640
            ChEBI: 147284
            LigandBox: D03506
            NIKKAJI: J2.194.807A
ATOM        25
            1   X   Cl   42.0383  -19.4400
            2   C8x C    25.9670  -20.3524
            3   C8x C    25.9670  -18.9487
            4   C8x C    27.1601  -18.2469
            5   C8y C    28.4233  -18.9487
            6   C8y C    28.4233  -20.3524
            7   C8x C    27.1601  -21.0542
            8   N1b N    29.6164  -21.0542
            9   S2a S    29.6164  -18.2469
            10  C5a C    30.8094  -20.3524
            11  C2b C    32.0025  -21.0542
            12  O5a O    30.8094  -18.9487
            13  C1b C    29.6164  -16.8433
            14  C1b C    30.8094  -16.1415
            15  C1b C    30.8094  -14.7379
            16  C2b C    33.1956  -20.3524
            17  C8y C    34.3887  -21.0542
            18  C8x C    35.5817  -20.3524
            19  C8x C    36.8450  -21.0542
            20  C8x C    36.8450  -22.4578
            21  C8x C    35.6519  -23.1596
            22  C8x C    34.3887  -22.4578
            23  N1c N    32.0009  -14.0505
            24  C1a C    32.0009  -12.6505
            25  C1a C    33.2134  -14.7507
BOND        25
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   17  22 1
            23   15  23 1
            24   23  24 1
            25   23  25 1
///
ENTRY       D03507                      Drug
NAME        Cinepazet maleate (USAN)
FORMULA     C20H28N2O6. C4H4O4
EXACT_MASS  508.2057
MOL_WEIGHT  508.5183
REMARK      ATC code: C01DX14
EFFICACY    Vasodilator
DBLINKS     CAS: 50679-07-7
            PubChem: 17397641
            LigandBox: D03507
            NIKKAJI: J268.926J
ATOM        36
            1   C8y C    16.0847  -20.0000
            2   C2b C    17.2997  -20.6945
            3   C8x C    14.8631  -20.7136
            4   C8x C    16.0847  -18.5856
            5   C2b C    18.5021  -19.9936
            6   C8y C    13.6482  -20.0000
            7   C8y C    14.8631  -17.8850
            8   C8y C    13.6482  -18.5856
            9   O2a O    12.4331  -20.6945
            10  O2a O    14.8569  -16.4898
            11  O2a O    12.4394  -17.9553
            12  C1a C    11.2309  -19.9870
            13  C1a C    16.0654  -15.7826
            14  C1a C    12.4394  -16.4898
            15  C5a C    19.7115  -20.6889
            16  N1y N    20.9614  -19.9645
            17  O5a O    19.7145  -22.0639
            18  C1x C    22.1548  -20.6512
            19  C1x C    23.3718  -19.9461
            20  N1y N    23.3697  -18.5396
            21  C1x C    22.1763  -17.8530
            22  C1x C    20.9593  -18.5580
            23  C1b C    24.6014  -17.8258
            24  C7a C    25.8201  -18.5266
            25  O7a O    27.0020  -17.8417
            26  O6a O    25.8230  -19.9539
            27  C1b C    28.2066  -18.5348
            28  C1a C    29.3954  -17.8459
            29  C2b C    28.7224  -21.3433
            30  C2b C    27.0417  -21.3433
            31  C6a C    29.3526  -22.5337
            32  C6a C    26.4115  -22.5337
            33  O6a O    28.7224  -23.6540
            34  O6a O    30.7529  -22.5337
            35  O6a O    25.0112  -22.5337
            36  O6a O    27.0417  -23.6540
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    7   8 2
            15    5  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   27  28 1
            30   29  30 2
            31   29  31 1
            32   30  32 1
            33   31  33 1
            34   31  34 2
            35   32  35 1
            36   32  36 2
///
ENTRY       D03508                      Drug
NAME        Cinflumide (USAN/INN)
FORMULA     C12H12FNO
EXACT_MASS  205.0903
MOL_WEIGHT  205.2282
EFFICACY    Muscle relaxant
DBLINKS     CAS: 64379-93-7
            PubChem: 17397642
            LigandBox: D03508
            NIKKAJI: J82.335J
ATOM        15
            1   C8y C    11.9700  -18.3400
            2   C8x C    11.9700  -19.7400
            3   C8x C    13.1600  -20.4400
            4   C8x C    14.4200  -19.7400
            5   C8y C    14.4200  -18.3400
            6   C8x C    13.1600  -17.6400
            7   X   F    10.7800  -17.6400
            8   C2b C    15.6100  -17.6400
            9   C2b C    16.8000  -18.3400
            10  C5a C    17.9900  -17.6400
            11  N1b N    19.1800  -18.3400
            12  O5a O    17.9900  -16.2400
            13  C1y C    20.3000  -17.6400
            14  C1x C    21.7000  -17.6400
            15  C1x C    21.0000  -16.4500
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  13 1
///
ENTRY       D03509                      Drug
NAME        Cingestol (USAN/INN)
FORMULA     C20H28O
EXACT_MASS  284.214
MOL_WEIGHT  284.4357
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 16915-71-2
            PubChem: 17397643
            LigandBox: D03509
            NIKKAJI: J9.057C
ATOM        21
            1   C1x C    29.1679  -19.6903
            2   C1x C    29.1679  -21.0522
            3   C1x C    30.3473  -21.7331
            4   C2y C    31.5266  -21.0522
            5   C1y C    31.5266  -19.6903
            6   C1x C    30.3473  -19.0094
            7   C2x C    32.7060  -21.7331
            8   C1x C    33.8853  -21.0522
            9   C1y C    33.8853  -19.6903
            10  C1y C    32.7060  -19.0094
            11  C1y C    35.0648  -19.0094
            12  C1z C    35.0648  -17.6475
            13  C1x C    33.8853  -16.9667
            14  C1x C    32.7060  -17.6475
            15  C1x C    37.4234  -19.0094
            16  C1x C    37.4234  -17.6475
            17  C1z C    36.2441  -16.9667
            18  C1a C    35.0919  -16.2858
            19  O1a O    36.2493  -15.6049
            20  C3b C    37.5511  -16.6072
            21  C3a C    38.9026  -16.2450
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 3
///
ENTRY       D03510                      Drug
NAME        Cinnamedrine (USAN/INN)
FORMULA     C19H23NO
EXACT_MASS  281.178
MOL_WEIGHT  281.392
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 90-86-8
            PubChem: 17397644
            LigandBox: D03510
            NIKKAJI: J4.328A
ATOM        21
            1   C8x C    14.3413  -15.5665
            2   C8x C    14.3413  -16.9742
            3   C8x C    15.5603  -17.6780
            4   C8x C    16.7795  -16.9742
            5   C8y C    16.7795  -15.5665
            6   C8x C    15.5603  -14.8627
            7   C1c C    18.0173  -14.8516
            8   C1c C    19.2291  -15.5511
            9   O1a O    18.0170  -13.4551
            10  N1c N    20.4179  -14.8646
            11  C1a C    19.2296  -16.9738
            12  C1b C    21.6184  -15.5577
            13  C1a C    20.4179  -13.4552
            14  C2b C    22.8128  -14.8679
            15  C2b C    24.0104  -15.5594
            16  C8y C    25.2063  -14.8687
            17  C8x C    26.4032  -15.5598
            18  C8x C    27.6223  -14.8560
            19  C8x C    27.6223  -13.4483
            20  C8x C    26.4255  -12.7573
            21  C8x C    25.2063  -13.4611
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 1
            12   10  12 1
            13   10  13 1
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
///
ENTRY       D03511                      Drug
NAME        Cinodine hydrochloride (USAN)
FORMULA     C37H59N13O13. xHCl
EFFICACY    Antibacterial (veterinary)
DBLINKS     CAS: 68782-58-1
            PubChem: 17397645
///
ENTRY       D03512                      Drug
NAME        Cinoxate (USAN/INN)
FORMULA     C14H18O4
EXACT_MASS  250.1205
MOL_WEIGHT  250.2903
EFFICACY    Ultraviolet screen
COMMENT     cinnamic acid derivative
DBLINKS     CAS: 104-28-9
            PubChem: 17397646
            LigandBox: D03512
            NIKKAJI: J5.028H
ATOM        18
            1   C8x C    10.7100  -17.1500
            2   C8y C    10.7100  -18.5500
            3   C8x C    11.9224  -19.2500
            4   C8x C    13.1349  -18.5500
            5   C8y C    13.1349  -17.1500
            6   C8x C    11.9224  -16.4500
            7   O2a O     9.4976  -19.2500
            8   C1a C     8.3021  -18.5596
            9   C2b C    14.3660  -16.4390
            10  C2b C    15.5712  -17.1347
            11  C7a C    16.7535  -16.4519
            12  O7a O    17.9475  -17.1412
            13  O6a O    16.7535  -15.0502
            14  C1b C    19.1354  -16.4552
            15  C1b C    20.3265  -17.1429
            16  O2a O    21.5159  -16.4561
            17  C1b C    22.7062  -17.1434
            18  C1a C    23.8961  -16.4563
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
///
ENTRY       D03513                      Drug
NAME        Cinromide (USAN/INN)
FORMULA     C11H12BrNO
EXACT_MASS  253.0102
MOL_WEIGHT  254.1231
EFFICACY    Anticonvulsant
DBLINKS     CAS: 58473-74-8
            PubChem: 17397647
            LigandBox: D03513
            NIKKAJI: J10.294F
ATOM        14
            1   C8y C    14.2100  -19.6700
            2   C8x C    14.2100  -21.0700
            3   C8x C    15.4224  -21.7700
            4   C8x C    16.6349  -21.0700
            5   C8y C    16.6349  -19.6700
            6   C8x C    15.4224  -18.9700
            7   X   Br   12.9976  -18.9700
            8   C2b C    17.8660  -18.9590
            9   C2b C    19.0712  -19.6547
            10  C5a C    20.2535  -18.9719
            11  N1b N    21.4475  -19.6612
            12  C1b C    22.6354  -18.9752
            13  C1a C    23.8265  -19.6629
            14  O5a O    20.2535  -17.5702
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  14 2
///
ENTRY       D03514                      Drug
NAME        Cintazone (USAN);
            Cinnopentazone (INN)
FORMULA     C22H22N2O2
EXACT_MASS  346.1681
MOL_WEIGHT  346.4223
EFFICACY    Anti-inflammatory
COMMENT     Pyrazolone derivative
DBLINKS     CAS: 2056-56-6
            PubChem: 17397648
            ChEBI: 188897
            LigandBox: D03514
            NIKKAJI: J7.313J
ATOM        26
            1   C8y C    15.1333  -15.4651
            2   C8y C    15.1333  -16.8690
            3   C8x C    16.3489  -17.5709
            4   N4y N    17.5648  -16.8690
            5   N4y N    17.5648  -15.4651
            6   C8y C    16.3489  -14.7632
            7   C8x C    16.3489  -13.3593
            8   C8x C    15.1333  -12.6575
            9   C8x C    13.9175  -13.3593
            10  C8x C    13.9175  -14.7632
            11  C5x C    18.9000  -17.3027
            12  C1y C    19.7252  -16.1670
            13  C5x C    18.9000  -15.0314
            14  O5x O    19.3323  -13.7009
            15  O5x O    19.3323  -18.6332
            16  C8y C    13.9550  -17.5491
            17  C8x C    12.7547  -16.8557
            18  C8x C    11.5400  -17.5567
            19  C8x C    11.5397  -18.9590
            20  C8x C    12.7401  -19.6524
            21  C8x C    13.9548  -18.9514
            22  C1b C    21.1400  -16.1669
            23  C1b C    21.8386  -14.9568
            24  C1b C    23.2398  -14.9567
            25  C1b C    23.9297  -13.7617
            26  C1a C    25.3397  -13.7615
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    1  10 2
            12    4  11 1
            13   11  12 1
            14   12  13 1
            15    5  13 1
            16   13  14 2
            17   11  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25   12  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
///
ENTRY       D03515                      Drug
NAME        Cioteronel (USAN/INN)
FORMULA     C16H28O2
EXACT_MASS  252.2089
MOL_WEIGHT  252.3923
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
EFFICACY    Antineoplastic
COMMENT     Anti-androgen
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 89672-11-7
            PubChem: 17397649
            LigandBox: D03515
            NIKKAJI: J408.683J J561.989K
ATOM        18
            1   C5x C    19.4274  -19.4359
            2   C1x C    20.7569  -19.8743
            3   C1y C    21.5848  -18.7454
            4   C1y C    20.7670  -17.6092
            5   C1x C    19.4337  -18.0359
            6   C1y C    22.9159  -18.3160
            7   C1x C    22.9242  -16.9187
            8   C1x C    21.5947  -16.4802
            9   O5x O    18.2913  -20.2537
            10  C1b C    24.0943  -19.0169
            11  C1b C    25.3273  -18.3262
            12  C1b C    26.5351  -19.0447
            13  C1b C    27.7510  -18.3635
            14  C1c C    28.9673  -19.0867
            15  C1b C    30.1787  -18.4079
            16  O2a O    28.9493  -20.4926
            17  C1a C    30.1438  -21.2032
            18  C1a C    31.3976  -19.1323
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     4   8 1
            10    1   9 2
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       D03516                      Drug
NAME        Cipamfylline (USAN/INN)
FORMULA     C13H17N5O2
EXACT_MASS  275.1382
MOL_WEIGHT  275.3064
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
EFFICACY    Anti-inflammatory, Antiviral, Phosphodiesterase IV inhibitor
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
INTERACTION  
DBLINKS     CAS: 132210-43-6
            PubChem: 17397650
            ChEBI: 177777
            LigandBox: D03516
            NIKKAJI: J596.927A
ATOM        20
            1   N4y N    35.1400  -17.0100
            2   C8y C    35.1400  -18.4100
            3   N4y N    33.9500  -19.1100
            4   C8y C    32.6200  -18.4100
            5   C8y C    32.6200  -17.0100
            6   C8y C    33.9500  -16.3100
            7   N5x N    31.2900  -18.8300
            8   C8y C    30.5200  -17.7100
            9   N4x N    31.2900  -16.5900
            10  N1a N    29.1200  -17.7100
            11  O5x O    33.9500  -14.8400
            12  C1b C    33.9500  -20.5100
            13  O5x O    36.3300  -19.1100
            14  C1b C    36.3300  -16.3100
            15  C1y C    37.5200  -17.0100
            16  C1y C    32.6900  -21.2100
            17  C1x C    38.9200  -17.0100
            18  C1x C    38.2200  -18.2000
            19  C1x C    31.2900  -21.2100
            20  C1x C    31.9900  -22.4000
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    6  11 2
            13    3  12 1
            14    2  13 2
            15    1  14 1
            16   14  15 1
            17   12  16 1
            18   15  17 1
            19   17  18 1
            20   18  15 1
            21   16  19 1
            22   19  20 1
            23   20  16 1
///
ENTRY       D03517                      Drug
NAME        Cipemastat (USAN/INN);
            Trocade (TN)
FORMULA     C22H36N4O5
EXACT_MASS  436.2686
MOL_WEIGHT  436.545
EFFICACY    Antirheumatic, Cartilaage protectant, Matrix metalloproteinase inhibitor
COMMENT     Cartilage protective agent in rheumatoid arthritis
TARGET      MMP1 [HSA:4312] [KO:K01388]
            MMP8 [HSA:4317] [KO:K01402]
            MMP13 [HSA:4322] [KO:K07994]
            MMP9 [HSA:4318] [KO:K01403]
DBLINKS     CAS: 190648-49-8
            PubChem: 17397651
            LigandBox: D03517
            NIKKAJI: J846.779J
ATOM        31
            1   C1x C    36.8208  -15.9074
            2   N1y N    36.8208  -17.2390
            3   C1x C    37.9739  -17.9048
            4   C1x C    39.1272  -17.2390
            5   C1x C    39.1272  -15.9074
            6   C1x C    37.9739  -15.2416
            7   C5a C    35.6676  -17.9048
            8   C1c C    34.5304  -17.2481
            9   O5a O    35.6675  -19.2362
            10  C1c C    33.4011  -17.9001
            11  C1b C    34.5303  -15.1753
            12  C5a C    32.2680  -17.2458
            13  N1b N    31.1367  -17.8989
            14  O5a O    32.2680  -15.9077
            15  O1b O    30.0047  -17.2452
            16  C1y C    35.7212  -14.4878
            17  C1x C    36.9832  -15.0499
            18  C1x C    37.9077  -14.0233
            19  C1x C    37.2172  -12.8268
            20  C1x C    35.8658  -13.1138
            21  C1b C    33.4011  -19.3200
            22  N1y N    32.1804  -20.0249
            23  C5x C    30.7804  -20.0249
            24  C1z C    30.3478  -21.3564
            25  N1y N    31.4804  -22.1793
            26  C5x C    32.6130  -21.3564
            27  O5x O    29.9621  -18.8984
            28  O5x O    33.9489  -21.7905
            29  C1a C    31.4803  -23.5899
            30  C1a C    29.1353  -20.6564
            31  C1a C    29.6478  -22.5688
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   16  20 1
            22   10  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 1
            29   23  27 2
            30   26  28 2
            31   25  29 1
            32   24  30 1
            33   24  31 1
///
ENTRY       D03518                      Drug
NAME        Cipralisant maleate (USAN);
            Perceptin (TN)
FORMULA     C14H20N2. C4H4O4
EXACT_MASS  332.1736
MOL_WEIGHT  332.3942
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01556  Histamine receptor H3 antagonist
EFFICACY    Nootropic, H3 receptor antagonist
COMMENT     Treatment of attention deficit hyperactive disorders (ADHD), age related memory dysfunction, and other cognitive disorders
TARGET      HRH3 [HSA:11255] [KO:K04151]
DBLINKS     CAS: 223420-20-0
            PubChem: 17397652
            LigandBox: D03518
ATOM        24
            1   C1y C    11.3250  -15.1551
            2   C1y C    12.7279  -15.1551
            3   C1x C    12.0264  -13.9627
            4   C3b C    13.9202  -15.8565
            5   C8y C    10.0626  -15.8565
            6   C8x C    10.0592  -17.2680
            7   N5x N     8.7609  -17.6795
            8   C8x C     7.9446  -16.5626
            9   N4x N     8.7476  -15.4252
            10  C3b C    15.1127  -16.5579
            11  C1b C    16.3274  -17.2593
            12  C1b C    17.5254  -16.5675
            13  C1d C    18.7151  -17.2544
            14  C1a C    19.9300  -17.9558
            15  C1a C    19.4165  -16.0395
            16  C1a C    18.0137  -18.4692
            17  C2b C    25.7038  -15.2954
            18  C2b C    27.3170  -15.2954
            19  C6a C    25.0024  -16.4877
            20  C6a C    28.0184  -16.4877
            21  O6a O    29.4212  -16.4877
            22  O6a O    23.5996  -16.4877
            23  O6a O    25.7038  -17.6802
            24  O6a O    27.3872  -17.6802
BOND        24
            1     1   2 1
            2     2   3 1
            3     1   3 1
            4     2   4 1 #Up
            5     1   5 1 #Down
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    4  10 3
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1
            18   17  18 2
            19   17  19 1
            20   18  20 1
            21   20  21 2
            22   19  22 1
            23   19  23 2
            24   20  24 1
///
ENTRY       D03519                      Drug
NAME        Ciprefadol succinate (USAN)
FORMULA     C19H27NO. C4H6O4
EXACT_MASS  403.2359
MOL_WEIGHT  403.5118
EFFICACY    Analgesic
DBLINKS     CAS: 60719-85-9
            PubChem: 17397653
            LigandBox: D03519
ATOM        29
            1   C1x C    12.5718  -13.0972
            2   C1x C    12.5718  -14.5035
            3   C1x C    13.7671  -15.2065
            4   C1z C    15.0326  -14.5035
            5   C1y C    15.0326  -13.0972
            6   C1x C    13.7671  -12.3942
            7   C1x C    16.2279  -15.2065
            8   C1x C    17.4232  -14.5035
            9   N1y N    17.4232  -13.0972
            10  C1x C    16.2279  -12.3942
            11  C8y C    15.0326  -15.9097
            12  C1b C    18.6185  -12.3942
            13  C1y C    19.8137  -13.0972
            14  C8x C    13.8374  -16.6127
            15  C8x C    13.8374  -18.0190
            16  C8x C    15.0326  -18.7221
            17  C8y C    16.2279  -18.0190
            18  C8x C    16.2279  -16.6127
            19  C1x C    21.2199  -13.0972
            20  C1x C    20.5168  -14.2925
            21  O1a O    17.4409  -18.7127
            22  C6a C    28.2458  -15.5522
            23  C1b C    27.0266  -16.2613
            24  O6a O    29.4709  -16.2613
            25  O6a O    28.2458  -14.1512
            26  C1b C    25.8133  -15.5580
            27  C6a C    24.5999  -16.2671
            28  O6a O    23.3806  -15.5640
            29  O6a O    24.5999  -17.6681
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    4  11 1 #Up
            13    9  12 1
            14   12  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
            21   13  19 1
            22   19  20 1
            23   20  13 1
            24   17  21 1
            25   22  23 1
            26   22  24 1
            27   22  25 2
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D03520                      Drug
NAME        Ciprocinonide (USAN/INN)
FORMULA     C28H34F2O7
EXACT_MASS  520.2273
MOL_WEIGHT  520.5622
EFFICACY    Anti-inflammatory
COMMENT     Adrenocortical steroid
DBLINKS     CAS: 58524-83-7
            PubChem: 17397654
            LigandBox: D03520
            NIKKAJI: J10.302K
ATOM        37
            1   C2x C    19.6000  -28.4200
            2   C5x C    19.6000  -29.7500
            3   C2x C    20.7900  -30.4500
            4   C2y C    21.9100  -29.7500
            5   C1z C    21.9100  -28.4200
            6   C2x C    20.7900  -27.7200
            7   C1y C    23.1000  -30.4500
            8   C1x C    24.3600  -29.7500
            9   C1y C    24.3600  -28.4200
            10  C1z C    23.1000  -27.7200
            11  C1y C    25.4100  -27.7200
            12  C1z C    25.4100  -26.3900
            13  C1x C    24.3600  -25.6900
            14  C1y C    23.1000  -26.3900
            15  C1x C    27.7200  -27.7200
            16  C1y C    27.7200  -26.3900
            17  C1z C    26.5300  -25.6900
            18  O5x O    18.4100  -30.4500
            19  C1a C    21.9100  -27.0200
            20  X   F    23.1000  -29.0500
            21  O1a O    21.9100  -25.6900
            22  C1a C    25.4100  -24.9900
            23  O2x O    27.9300  -24.7800
            24  O2x O    29.1200  -26.3900
            25  X   F    23.1000  -31.8500
            26  C1z C    29.3300  -24.7800
            27  C1a C    29.3300  -23.3800
            28  C1a C    30.7300  -24.7800
            29  C5a C    26.5300  -24.1500
            30  O5a O    27.7200  -23.4500
            31  C1b C    25.3400  -23.4500
            32  O7a O    24.1500  -24.1500
            33  C7a C    22.9600  -23.4500
            34  C1y C    21.7700  -24.1500
            35  O6a O    22.9600  -22.0500
            36  C1x C    20.5800  -23.4500
            37  C1x C    20.5800  -24.8500
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   23  26 1
            30   26  24 1
            31   26  27 1
            32   26  28 1
            33   17  29 1 #Up
            34   29  30 2
            35   29  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   33  35 2
            40   36  37 1
            41   37  34 1
            42   34  36 1
///
ENTRY       D03521                      Drug
NAME        Ciprofibrate (USAN/INN)
FORMULA     C13H14Cl2O3
EXACT_MASS  288.032
MOL_WEIGHT  289.1545
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB08
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 52214-84-3
            PubChem: 17397655
            ChEBI: 50867
            LigandBox: D03521
            NIKKAJI: J10.383G
ATOM        18
            1   C8x C    13.1600  -16.7300
            2   C8y C    13.1600  -18.1300
            3   C8x C    14.3500  -18.8300
            4   C8x C    15.6100  -18.1300
            5   C8y C    15.6100  -16.7300
            6   C8x C    14.3500  -16.0300
            7   O2a O    16.8000  -16.0300
            8   C1d C    17.9900  -16.7300
            9   C1y C    11.9700  -18.8300
            10  C6a C    19.1800  -16.0300
            11  O6a O    20.3700  -16.7300
            12  O6a O    19.1800  -14.6300
            13  C1a C    16.8000  -17.4300
            14  C1a C    19.2500  -17.4300
            15  C1z C    10.5700  -18.8300
            16  C1x C    11.2700  -20.0200
            17  X   Cl    9.3547  -18.1349
            18  X   Cl    9.5861  -19.8260
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13    8  13 1
            14    8  14 1
            15   15   9 1
            16    9  16 1
            17   16  15 1
            18   15  17 1
            19   15  18 1
///
ENTRY       D03522                      Drug
NAME        Ciprostene calcium (USAN)
FORMULA     (C22H35O4)2. Ca
EXACT_MASS  766.4697
MOL_WEIGHT  767.0998
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
EFFICACY    Platelet aggregation inhibitor
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 81703-55-1
            PubChem: 47205845
            LigandBox: D03522
ATOM        53
            1   Z   Ca   28.0000  -28.4900 #2+
            2   C1y C    37.7300  -36.2600
            3   C1y C    37.7300  -34.8600
            4   C1z C    36.4000  -34.4400
            5   C1x C    35.5600  -35.5600
            6   C1y C    36.4000  -36.6800
            7   C1x C    38.5700  -33.7400
            8   C2y C    37.7300  -32.6200
            9   C1x C    36.4000  -33.0400
            10  C2b C    38.9200  -36.9600
            11  C2b C    40.1800  -36.2600
            12  C1c C    41.3700  -36.9600
            13  C1b C    42.5600  -36.2600
            14  C1b C    43.8200  -36.9600
            15  C1b C    45.0100  -36.2600
            16  C1b C    46.2000  -36.9600
            17  C1a C    47.4600  -36.2600
            18  C2b C    38.1500  -31.2900
            19  C1b C    37.2400  -30.2400
            20  C1b C    35.8400  -30.5200
            21  C1b C    34.9300  -29.4700
            22  C6a C    33.5300  -29.7500
            23  O6a O    32.6200  -28.7000 #-
            24  O1a O    35.9800  -38.0100
            25  C1a C    35.2100  -33.7400
            26  O6a O    33.1100  -31.0800
            27  O1a O    41.3700  -38.3600
            28  C1y C    37.7300  -36.2600
            29  C1y C    37.7300  -34.8600
            30  C1z C    36.4000  -34.4400
            31  C1x C    35.5600  -35.5600
            32  C1y C    36.4000  -36.6800
            33  O1a O    35.9800  -38.0100
            34  C1x C    36.4000  -33.0400
            35  C2y C    37.7300  -32.6200
            36  C1x C    38.5700  -33.7400
            37  C2b C    38.1500  -31.2900
            38  C1b C    37.2400  -30.2400
            39  C1b C    35.8400  -30.5200
            40  C1b C    34.9300  -29.4700
            41  C6a C    33.5300  -29.7500
            42  O6a O    32.6200  -28.7000 #-
            43  O6a O    33.1100  -31.0800
            44  C1a C    35.2100  -33.7400
            45  C2b C    38.9200  -36.9600
            46  C2b C    40.1800  -36.2600
            47  C1c C    41.3700  -36.9600
            48  C1b C    42.5600  -36.2600
            49  C1b C    43.8200  -36.9600
            50  C1b C    45.0100  -36.2600
            51  C1b C    46.2000  -36.9600
            52  C1a C    47.4600  -36.2600
            53  O1a O    41.3700  -38.3600
BOND        54
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     3   7 1 #Down
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    2  10 1 #Up
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    8  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    6  24 1 #Down
            25    4  25 1 #Up
            26   22  26 2
            27   12  27 1 #Down
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   28  32 1
            33   29  36 1 #Down
            34   36  35 1
            35   35  34 1
            36   30  34 1
            37   28  45 1 #Up
            38   45  46 2
            39   46  47 1
            40   47  48 1
            41   48  49 1
            42   49  50 1
            43   50  51 1
            44   51  52 1
            45   35  37 2
            46   37  38 1
            47   38  39 1
            48   39  40 1
            49   40  41 1
            50   41  42 1
            51   32  33 1 #Down
            52   30  44 1 #Up
            53   41  43 2
            54   47  53 1 #Down
BRACKET     1    31.4300  -39.4100   31.4300  -27.6500
            1    49.6300  -27.6500   49.6300  -39.4100
            1  2
  ORIGINAL  1    2   3   4   5   6  24   9   8   7  18  19  20  21  22  23  26
            1   25  10  11  12  13  14  15  16  17  27
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46  47  48  49  50  51  52  53
///
ENTRY       D03523                      Drug
NAME        Ciramadol (USAN/INN)
FORMULA     C15H23NO2
EXACT_MASS  249.1729
MOL_WEIGHT  249.3486
REMARK      Chemical structure group: DG01995
EFFICACY    Analgesic
COMMENT     an opioid agonist/antagonist
DBLINKS     CAS: 63269-31-8
            PubChem: 17397656
            LigandBox: D03523
            NIKKAJI: J19.294E
ATOM        18
            1   C8y C    20.3000  -23.8000
            2   C8x C    20.3000  -25.2000
            3   C8x C    21.5124  -25.9000
            4   C8x C    22.7249  -25.2000
            5   C8y C    22.7249  -23.8000
            6   C8x C    21.5124  -23.1000
            7   C1c C    23.9560  -23.0890
            8   C1y C    25.1612  -23.7847
            9   C1x C    25.1616  -25.1996
            10  C1x C    26.3742  -25.8993
            11  C1x C    27.5865  -25.1989
            12  C1x C    27.5860  -23.7839
            13  C1y C    26.3734  -23.0843
            14  N1c N    23.9557  -21.7001
            15  O1a O    26.3732  -21.7001
            16  C1a C    22.7314  -20.9934
            17  C1a C    25.1562  -21.0066
            18  O1a O    19.0876  -23.1000
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    7  14 1 #Down
            16   13  15 1 #Down
            17   14  16 1
            18   14  17 1
            19    1  18 1
///
ENTRY       D03524                      Drug
NAME        Ciramadol hydrochloride (USAN)
FORMULA     C15H23NO2. HCl
EXACT_MASS  285.1496
MOL_WEIGHT  285.8096
REMARK      Chemical structure group: DG01995
EFFICACY    Analgesic
DBLINKS     CAS: 63323-46-6
            PubChem: 17397657
            LigandBox: D03524
            NIKKAJI: J327.918I
ATOM        19
            1   X   Cl   40.9501  -23.7300
            2   C8y C    29.7500  -24.0100
            3   C8x C    29.7500  -25.4100
            4   C8x C    30.9624  -26.1100
            5   C8x C    32.1749  -25.4100
            6   C8y C    32.1749  -24.0100
            7   C8x C    30.9624  -23.3100
            8   C1c C    33.4060  -23.2990
            9   C1y C    34.6112  -23.9947
            10  C1x C    34.6116  -25.4096
            11  C1x C    35.8242  -26.1093
            12  C1x C    37.0365  -25.4089
            13  C1x C    37.0360  -23.9939
            14  C1y C    35.8234  -23.2943
            15  N1c N    33.4057  -21.9101
            16  C1a C    32.1814  -21.2034
            17  C1a C    34.6062  -21.2166
            18  O1a O    28.5376  -23.3100
            19  O1a O    35.8232  -21.9101
BOND        19
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15    8  15 1 #Down
            16   15  16 1
            17   15  17 1
            18    2  18 1
            19   14  19 1 #Down
///
ENTRY       D03525                      Drug
NAME        Cirolemycin (USAN/INN)
EFFICACY    Antibacterial, Antineoplastic
DBLINKS     CAS: 11056-12-5
            PubChem: 17397658
///
ENTRY       D03526                      Drug
NAME        Cisconazole (USAN/INN)
FORMULA     C19H15F3N2OS
EXACT_MASS  376.0857
MOL_WEIGHT  376.3954
CLASS       Antifungal
             DG01883  Imidazole antifungal
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 104456-79-3
            PubChem: 17397659
            LigandBox: D03526
ATOM        26
            1   C8y C    10.5700  -26.6700
            2   C8x C    10.5700  -28.0700
            3   C8x C    11.7824  -28.7700
            4   C8y C    12.9949  -28.0700
            5   C8y C    12.9949  -26.6700
            6   C8x C    11.7824  -25.9700
            7   S2x S    14.3264  -28.5026
            8   C1y C    15.1493  -27.3700
            9   C1y C    14.3264  -26.2374
            10  X   F     9.3576  -25.9700
            11  C1b C    16.5200  -27.3700
            12  N4y N    17.2200  -28.5824
            13  O2a O    14.7575  -24.9106
            14  C1b C    16.1575  -24.9106
            15  C8y C    16.8566  -23.6999
            16  C8y C    18.2697  -23.6997
            17  C8x C    18.9695  -22.4871
            18  C8x C    18.2693  -21.2748
            19  C8x C    16.8562  -21.2751
            20  C8y C    16.1564  -22.4876
            21  X   F    14.7701  -22.4877
            22  X   F    18.9833  -24.9347
            23  C8x C    18.6198  -28.5824
            24  C8x C    16.7874  -29.9138
            25  N5x N    17.9199  -30.7366
            26  C8x C    19.0524  -29.9138
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12    8  11 1 #Up
            13   11  12 1
            14    9  13 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24   16  22 1
            25   12  23 1
            26   12  24 1
            27   24  25 2
            28   25  26 1
            29   23  26 2
///
ENTRY       D03527                      Drug
NAME        Citenamide (USAN/INN)
FORMULA     C16H13NO
EXACT_MASS  235.0997
MOL_WEIGHT  235.2805
EFFICACY    Anticonvulsant
DBLINKS     CAS: 10423-37-7
            PubChem: 17397660
            LigandBox: D03527
            NIKKAJI: J10.473F
ATOM        18
            1   C8y C    32.7450  -18.7525
            2   C1y C    33.9990  -18.1375
            3   C8y C    35.2697  -18.7284
            4   C8y C    35.5958  -20.0807
            5   C8y C    32.4496  -20.1310
            6   C2x C    34.7422  -21.1945
            7   C2x C    33.3401  -21.2129
            8   C8x C    31.7056  -17.8135
            9   C8x C    30.3727  -18.2441
            10  C8x C    30.0773  -19.6226
            11  C8x C    31.1167  -20.5616
            12  C8x C    36.9489  -20.4432
            13  C8x C    37.9394  -19.4527
            14  C8x C    37.5769  -18.0996
            15  C8x C    36.2238  -17.7370
            16  C5a C    34.0546  -16.7378
            17  O5a O    32.8168  -16.0399
            18  N1a N    35.2439  -16.0346
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1
///
ENTRY       D03528                      Drug
NAME        Citicoline sodium (USAN);
            CerAxon (TN)
FORMULA     C14H25N4O11P2. Na
EXACT_MASS  510.0893
MOL_WEIGHT  510.3058
REMARK      ATC code: N06BX06
            Chemical structure group: DG00978
            Product (DG00978): D00057<JP>
EFFICACY    Nootropic
COMMENT     Post-stroke and post-head trauma treatment
DBLINKS     CAS: 33818-15-4
            PubChem: 17397661
            LigandBox: D03528
            NIKKAJI: J364.560F
ATOM        32
            1   Z   Na   12.9500  -19.8800 #+
            2   C1y C    22.0524  -19.8423
            3   C1y C    23.4491  -19.8446
            4   C1y C    23.8702  -18.5883
            5   O2x O    22.7544  -17.6786
            6   C1y C    21.6355  -18.5846
            7   C1b C    20.3798  -17.8143
            8   O2b O    19.1914  -18.5805
            9   O1a O    21.2824  -20.9583
            10  O1a O    24.2154  -20.9633
            11  P1b P    17.8645  -18.5783
            12  O2c O    16.3980  -18.5758
            13  P1b P    15.0711  -18.5736
            14  O2b O    13.6745  -18.5712
            15  O1c O    17.8670  -17.1117
            16  O1c O    17.8623  -19.9051 #-
            17  O1c O    15.0736  -17.1071
            18  O1c O    15.0689  -19.9004 #-
            19  C1b C    12.4187  -17.8010
            20  C1b C    11.2303  -18.5671
            21  N1d N    10.1142  -17.7971 #+
            22  C1a C     8.9282  -17.0968
            23  C1a C     9.4138  -19.0529
            24  C1a C    10.8146  -16.6111
            25  N4y N    25.1984  -17.8224
            26  C8x C    25.2006  -16.4955
            27  C8x C    26.3889  -15.7992
            28  C8y C    27.5749  -16.4995
            29  N5x N    27.5727  -17.8263
            30  C8y C    26.3843  -18.5925
            31  O5x O    26.3818  -20.0590
            32  N1a N    28.9030  -15.8034
BOND        32
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     6   7 1 #Up
            7     7   8 1
            8     2   9 1 #Down
            9     3  10 1 #Down
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   11  15 2
            15   11  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 1
            24   25  26 1
            25   26  27 2
            26   27  28 1
            27   28  29 2
            28   29  30 1
            29   25  30 1
            30   30  31 2
            31   28  32 1
            32    4  25 1 #Up
///
ENTRY       D03529                      Drug
NAME        Clamoxyquin hydrochloride (USAN);
            Clamoxyl (TN)
FORMULA     C17H24ClN3O. 2HCl
EXACT_MASS  393.1141
MOL_WEIGHT  394.7668
EFFICACY    Amebicide
DBLINKS     CAS: 4724-59-8
            PubChem: 17397662
            LigandBox: D03529
            NIKKAJI: J244.699E
ATOM        24
            1   C8y C    21.6064  -15.2954
            2   C8y C    21.6005  -16.7003
            3   C8y C    20.3938  -14.5899
            4   N5x N    22.8249  -14.5958
            5   C8y C    20.3938  -17.3941
            6   C8x C    22.8132  -17.3999
            7   C8y C    19.1813  -15.2954
            8   O1a O    20.3997  -13.1967
            9   C8x C    24.0374  -15.3071
            10  C8x C    19.1813  -16.7003
            11  X   Cl   20.3938  -18.7874
            12  C8x C    24.0315  -16.7062
            13  C1b C    17.9686  -14.6016
            14  N1b N    16.7630  -15.3041
            15  C1b C    15.5348  -14.6010
            16  C1b C    14.3164  -15.3102
            17  C1b C    13.1353  -14.6340
            18  N1c N    11.9456  -15.3266
            19  C1b C    10.7505  -14.6423
            20  C1a C     9.5680  -15.3308
            21  C1b C    11.9507  -16.7299
            22  C1a C    10.7552  -17.4259
            23  X   Cl   27.7200  -16.1700
            24  X   Cl   27.7200  -16.1700
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 1
            14    9  12 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
BRACKET     1    26.1100  -16.8000   26.1100  -15.3300
            1    28.6300  -15.3300   28.6300  -16.8000
            1  2
  ORIGINAL  1   23
  REPEAT    1   24
///
ENTRY       D03530                      Drug
NAME        Cholera vaccine, live, oral;
            Cholera vaccine (JAN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AE01
            Product: D03530<US>
EFFICACY    Active immunization (cholera)
INTERACTION  
DBLINKS     PubChem: 17397663
///
ENTRY       D03531                      Drug
NAME        Clazolam (USAN/INN)
FORMULA     C18H17ClN2O
EXACT_MASS  312.1029
MOL_WEIGHT  312.7934
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 7492-29-7
            PubChem: 17397664
            ChEBI: 177528
            LigandBox: D03531
            NIKKAJI: J8.947H
ATOM        22
            1   C1y C     9.3034  -18.0694
            2   C8y C     8.4613  -16.9598
            3   C8y C     8.7965  -15.6030
            4   N1y N    10.0575  -15.0249
            5   N1y N    10.7092  -18.0946
            6   C5x C    11.3111  -15.6472
            7   C1x C    11.5976  -17.0159
            8   C8x C     7.7894  -14.6346
            9   C8x C     6.4474  -15.0227
            10  C8y C     6.1122  -16.3795
            11  C8x C     7.1193  -17.3476
            12  X   Cl    4.7474  -16.7739
            13  C8y C     8.5817  -19.2690
            14  C8y C     9.2599  -20.4938
            15  C1x C    10.6657  -20.5191
            16  C1x C    11.3873  -19.3194
            17  C8x C     7.1819  -19.2439
            18  C8x C     6.4603  -20.4436
            19  C8x C     7.1384  -21.6684
            20  C8x C     8.5382  -21.6935
            21  O5x O    12.4203  -14.7895
            22  C1a C    10.0792  -13.6500
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    5  16 1
            19   13  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   14  20 2
            24    6  21 2
            25    4  22 1
///
ENTRY       D03532                      Drug
NAME        Clazolimine (USAN/INN)
FORMULA     C10H10ClN3O
EXACT_MASS  223.0512
MOL_WEIGHT  223.6589
EFFICACY    Diuretic
DBLINKS     CAS: 40828-44-2
            PubChem: 17397665
            ChEBI: 177628
            LigandBox: D03532
            NIKKAJI: J16.606E
ATOM        15
            1   C8x C    21.4200  -15.1900
            2   C8y C    21.4200  -16.5900
            3   C8x C    22.6100  -17.2900
            4   C8x C    23.8700  -16.5900
            5   C8y C    23.8700  -15.1900
            6   C8x C    22.6100  -14.4900
            7   X   Cl   20.2300  -17.2900
            8   N1y N    25.0766  -14.4800
            9   C1x C    25.0766  -13.0800
            10  C2y C    26.4081  -14.9126
            11  N1y N    27.2310  -13.7800
            12  C5x C    26.4081  -12.6474
            13  O5x O    26.8322  -11.3417
            14  C1a C    28.6300  -13.7800
            15  N2a N    26.8381  -16.2363
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13    9  12 1
            14   12  13 2
            15   11  14 1
            16   10  15 2
///
ENTRY       D03533                      Drug
NAME        Clazuril (USAN/INN)
FORMULA     C17H10Cl2N4O2
EXACT_MASS  372.0181
MOL_WEIGHT  373.1929
EFFICACY    Coccidiostat (for pigeons)
DBLINKS     CAS: 101831-36-1
            PubChem: 47205846
            LigandBox: D03533
ATOM        25
            1   C8x C    23.3800  -14.5600
            2   C8y C    23.3800  -15.9600
            3   C8x C    22.1900  -16.6600
            4   C8y C    20.9300  -15.9600
            5   C8y C    20.9300  -14.5600
            6   C8x C    22.1900  -13.8600
            7   C1c C    19.7400  -13.8600
            8   C8y C    18.5500  -14.5600
            9   C8x C    18.5500  -15.9600
            10  C8x C    17.2900  -16.6600
            11  C8y C    16.1000  -15.9600
            12  C8x C    16.1000  -14.5600
            13  C8x C    17.2900  -13.8600
            14  X   Cl   14.9100  -16.5900
            15  C3b C    19.7400  -12.4600
            16  N3a N    19.7400  -11.0600
            17  X   Cl   19.7400  -16.6600
            18  N4y N    24.6400  -16.5900
            19  C8y C    24.6400  -17.9900
            20  N4x N    25.8300  -18.6900
            21  C8y C    27.0200  -17.9900
            22  C8x C    27.0200  -16.5900
            23  N5x N    25.8300  -15.8900
            24  O5x O    28.2800  -18.6900
            25  O5x O    23.3800  -18.7600
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16    7  15 1
            17   15  16 3
            18    4  17 1
            19    2  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 2
            27   19  25 2
///
ENTRY       D03534                      Drug
NAME        Clebopride (USAN);
            Cleboril (TN)
FORMULA     C20H24ClN3O2
EXACT_MASS  373.1557
MOL_WEIGHT  373.8765
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA06
            Chemical structure group: DG00059
EFFICACY    Anti-emetic, Prokinetic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 55905-53-8
            PubChem: 17397666
            LigandBox: D03534
            NIKKAJI: J11.081G
ATOM        26
            1   C8x C    25.9000  -16.5200
            2   C8x C    25.9000  -17.9200
            3   C8x C    24.7100  -18.6200
            4   C8y C    23.4500  -17.9200
            5   C8x C    23.4500  -16.5200
            6   C8x C    24.7100  -15.8200
            7   C1b C    22.2600  -18.6200
            8   N1y N    21.0000  -17.9200
            9   C1x C    19.8100  -18.6200
            10  C1x C    18.6200  -17.9200
            11  C1y C    18.6200  -16.5200
            12  C1x C    19.8100  -15.8200
            13  C1x C    21.0000  -16.5200
            14  N1b N    17.3600  -15.8200
            15  C5a C    16.1700  -16.5200
            16  C8y C    14.9800  -15.8200
            17  O5a O    16.1700  -17.9200
            18  C8x C    13.7900  -16.5200
            19  C8y C    12.5300  -15.8200
            20  C8y C    12.5300  -14.4200
            21  C8x C    13.7900  -13.7200
            22  C8y C    14.9800  -14.4200
            23  O2a O    16.1700  -13.7200
            24  N1a N    11.3400  -13.7200
            25  X   Cl   11.3400  -16.5200
            26  C1a C    16.1700  -12.3200
BOND        28
            1    15  17 2
            2     7   8 1
            3     1   2 2
            4     2   3 1
            5     3   4 2
            6     4   5 1
            7    16  18 2
            8    18  19 1
            9    19  20 2
            10   20  21 1
            11   21  22 2
            12   22  16 1
            13    5   6 2
            14   22  23 1
            15    8   9 1
            16    9  10 1
            17   20  24 1
            18   10  11 1
            19   19  25 1
            20   11  12 1
            21   12  13 1
            22   13   8 1
            23    6   1 1
            24   11  14 1
            25   14  15 1
            26    4   7 1
            27   15  16 1
            28   23  26 1
///
ENTRY       D03535                      Drug
NAME        Clemastine (USAN)
FORMULA     C21H26ClNO
EXACT_MASS  343.1703
MOL_WEIGHT  343.8902
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C06913
            ATC code: D04AA14 R06AA04
            Chemical structure group: DG00387
            Product (DG00387): D00666<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 15686-51-8
            PubChem: 17397667
            ChEBI: 3738
            LigandBox: D03535
            NIKKAJI: J9.658J
ATOM        24
            1   C1y C    12.6951  -14.0046
            2   N1y N    12.6951  -12.6046
            3   C1a C    11.4619  -11.8926
            4   C1x C    14.0266  -14.4373
            5   C1x C    14.8495  -13.3046
            6   C1x C    14.0266  -12.1720
            7   C8x C     5.4600  -16.8000
            8   C8y C     5.4600  -18.2000
            9   C8x C     6.6724  -18.9000
            10  C8x C     7.8849  -18.2000
            11  C8y C     7.8849  -16.8000
            12  C8x C     6.6724  -16.1000
            13  C1d C     9.0973  -16.1000
            14  X   Cl    4.2476  -18.9000
            15  O2a O     9.0973  -14.7000
            16  C1b C    10.3118  -13.9988
            17  C1b C    11.5083  -14.6898
            18  C8x C    10.3097  -18.2000
            19  C8y C    10.3097  -16.8000
            20  C8x C    11.5222  -18.9000
            21  C8x C    12.7346  -18.2000
            22  C8x C    12.7346  -16.8000
            23  C8x C    11.5222  -16.1000
            24  C1a C     7.8849  -15.4000
BOND        26
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11  13 1
            14    8  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   18  19 1
            19   18  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   19  23 2
            24   13  19 1 #Down
            25   13  24 1 #Up
            26    1  17 1 #Down
///
ENTRY       D03536                      Drug
NAME        Clentiazem maleate (JAN/USAN)
FORMULA     C22H25ClN2O4S. C4H4O4
EXACT_MASS  564.1333
MOL_WEIGHT  565.0351
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
EFFICACY    Antiarrhythmic, Antihypertensive, Calcium channel blocker
COMMENT     Diltiazem derivative (benzodiazepines)
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 96128-92-6
            PubChem: 47205847
            LigandBox: D03536
            NIKKAJI: J306.610J
ATOM        38
            1   C6a C    33.5610  -19.0977
            2   C2b C    32.7931  -17.9109
            3   O6a O    32.8629  -20.2845
            4   O6a O    34.8875  -19.0977
            5   C2b C    31.1874  -17.9109
            6   C6a C    30.5591  -19.0977
            7   O6a O    29.1629  -19.0977
            8   O6a O    31.1874  -20.2845
            9   C1y C    20.7133  -17.6494
            10  S2x S    21.9773  -17.0660
            11  C8y C    23.2296  -17.6847
            12  C8y C    23.5229  -19.0398
            13  C1y C    20.3866  -19.0161
            14  N1y N    22.6460  -20.1296
            15  C5x C    21.2485  -20.1151
            16  C8x C    24.8523  -19.4664
            17  C8x C    25.8865  -18.5283
            18  C8y C    25.5933  -17.1732
            19  C8x C    24.2639  -16.7466
            20  X   Cl   26.6477  -16.2173
            21  C8y C    19.6260  -16.7586
            22  C8x C    19.6162  -15.3280
            23  C8x C    18.3995  -14.6429
            24  C8y C    17.1980  -15.3541
            25  C8x C    17.2133  -16.7794
            26  C8x C    18.4300  -17.4644
            27  O2a O    15.9912  -14.6742
            28  C1a C    14.7614  -15.4015
            29  O7a O    19.0009  -19.3188
            30  O5x O    20.6241  -21.3806
            31  C1b C    23.2526  -21.4140
            32  C1b C    24.6488  -21.4140
            33  N1c N    25.3355  -22.6036
            34  C1a C    26.7194  -22.6037
            35  C1a C    24.6406  -23.8063
            36  C7a C    18.5775  -20.6470
            37  C1a C    17.1915  -20.9499
            38  O6a O    19.4989  -21.6591
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   11  19 2
            20   18  20 1
            21    9  21 1 #Down
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  27 1
            29   27  28 1
            30   13  29 1 #Down
            31   15  30 2
            32   14  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 1
            37   29  36 1
            38   36  37 1
            39   36  38 2
///
ENTRY       D03537                      Drug
NAME        Clevudine (USAN)
FORMULA     C10H13FN2O5
EXACT_MASS  260.0809
MOL_WEIGHT  260.219
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
REMARK      ATC code: J05AF12
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 163252-36-6
            PubChem: 47205848
            LigandBox: D03537
            NIKKAJI: J945.904I
ATOM        18
            1   C1y C    16.6113  -17.4519
            2   C1y C    17.0318  -18.7836
            3   C1y C    18.4336  -18.7836
            4   C1y C    18.8541  -17.4519
            5   O2x O    17.7327  -16.6108
            6   C1b C    15.2095  -17.0314
            7   X   F    19.2045  -19.9050
            8   O1a O    16.1908  -19.9050
            9   O1a O    14.1582  -17.9425
            10  N4y N    20.0844  -16.7626
            11  C8y C    21.2737  -17.4170
            12  N4x N    22.4921  -16.7237
            13  C8y C    22.4773  -15.2806
            14  C8y C    21.3136  -14.6525
            15  C8x C    20.0952  -15.3458
            16  O5x O    21.2538  -18.7992
            17  O5x O    23.6957  -14.5874
            18  C1a C    21.3079  -13.2441
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     3   7 1 #Down
            8     2   8 1 #Up
            9     6   9 1
            10    4  10 1 #Down
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 2
            18   13  17 2
            19   14  18 1
///
ENTRY       D03538                      Drug
NAME        Clioquinol (USP/INN)
FORMULA     C9H5ClINO
EXACT_MASS  304.9104
MOL_WEIGHT  305.4996
REMARK      ATC code: D08AH30 D09AA10 G01AC02 P01AA02 S02AA05
EFFICACY    Amebicide, Antifungal
COMMENT     Quinoline derivative
DBLINKS     CAS: 130-26-7
            PubChem: 47205849
            ChEBI: 74460
            PDB-CCD: CQL
            LigandBox: D03538
            NIKKAJI: J5.432A
ATOM        13
            1   C8y C    21.2803  -18.4105
            2   C8x C    21.2803  -19.8105
            3   C8y C    22.4927  -20.5105
            4   C8y C    23.7052  -19.8105
            5   C8y C    23.7052  -18.4105
            6   C8y C    22.4927  -17.7104
            7   C8x C    24.9176  -20.5105
            8   C8x C    26.1301  -19.8105
            9   C8x C    26.1301  -18.4105
            10  N5x N    24.9176  -17.7104
            11  O1a O    22.4927  -16.3106
            12  X   I    20.0678  -17.7104
            13  X   Cl   22.4927  -21.9104
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
///
ENTRY       D03539                      Drug
NAME        Clioxanide (USAN/INN)
FORMULA     C15H10ClI2NO3
EXACT_MASS  540.8439
MOL_WEIGHT  541.5067
EFFICACY    Anthelmintic
COMMENT     Salicylanilide derivative
DBLINKS     CAS: 14437-41-3
            PubChem: 17397668
            LigandBox: D03539
            NIKKAJI: J8.502B
ATOM        22
            1   C8x C    12.1800  -21.8400
            2   C8y C    12.1800  -23.3100
            3   C8x C    13.4400  -24.0100
            4   C8x C    14.6300  -23.3100
            5   C8y C    14.6300  -21.8400
            6   C8x C    13.4400  -21.1400
            7   X   Cl   10.9900  -24.0100
            8   N1b N    15.8900  -21.1400
            9   C5a C    17.0800  -21.8400
            10  C8y C    18.2700  -21.1400
            11  O5a O    17.0800  -23.3100
            12  C8x C    19.4600  -21.8400
            13  C8y C    20.6500  -21.1400
            14  C8x C    20.6500  -19.7400
            15  C8y C    19.4600  -19.0400
            16  C8y C    18.2700  -19.7400
            17  O7a O    17.0547  -19.0449
            18  C7a C    17.0547  -17.6449
            19  C1a C    18.2882  -16.9326
            20  O6a O    15.8593  -16.9546
            21  X   I    19.4600  -17.6400
            22  X   I    21.8653  -21.8351
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   15  21 1
            23   13  22 1
///
ENTRY       D03540                      Drug
NAME        Cliprofen (USAN/INN)
FORMULA     C14H11ClO3S
EXACT_MASS  294.0117
MOL_WEIGHT  294.7533
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 51022-75-4
            PubChem: 47205850
            LigandBox: D03540
            NIKKAJI: J10.283K
ATOM        19
            1   C8y C    15.4000  -16.4500
            2   C8y C    15.4000  -17.8500
            3   C8x C    16.6124  -18.5500
            4   C8x C    17.8249  -17.8500
            5   C8y C    17.8249  -16.4500
            6   C8x C    16.6124  -15.7500
            7   C1c C    19.0560  -15.7390
            8   C5a C    14.1876  -18.5500
            9   X   Cl   14.1876  -15.7500
            10  C8y C    12.9921  -17.8596
            11  O5a O    14.1875  -19.9498
            12  C8x C    12.8451  -16.4610
            13  C8x C    11.4695  -16.1686
            14  C8x C    10.7663  -17.3865
            15  S2x S    11.7073  -18.4316
            16  C6a C    20.2612  -16.4347
            17  C1a C    19.0557  -14.3501
            18  O6a O    21.4435  -15.7519
            19  O6a O    20.2616  -17.8496
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     1   9 1
            10    8  10 1
            11    8  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 1
            17    7  16 1
            18    7  17 1
            19   16  18 1
            20   16  19 2
///
ENTRY       D03541                      Drug
NAME        Clocortolone acetate (USAN)
FORMULA     C24H30ClFO5
EXACT_MASS  452.1766
MOL_WEIGHT  452.9434
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB21
            Chemical structure group: DG00416
            Product (DG00416): D02287<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 4258-85-9
            PubChem: 17397669
            ChEBI: 177410
            LigandBox: D03541
            NIKKAJI: J8.696G
ATOM        31
            1   C2x C    19.1557  -16.0340
            2   C5x C    19.1557  -17.3902
            3   C2x C    20.3301  -18.0684
            4   C2y C    21.5046  -17.3902
            5   C1z C    21.5046  -16.0340
            6   C2x C    20.3301  -15.3559
            7   C1y C    22.6792  -18.0684
            8   C1x C    23.8536  -17.3902
            9   C1y C    23.8536  -16.0340
            10  C1z C    22.6792  -15.3559
            11  C1y C    25.0280  -15.3559
            12  C1z C    25.0280  -13.9997
            13  C1x C    23.8536  -13.3217
            14  C1y C    22.6792  -13.9997
            15  C1x C    27.3771  -15.3559
            16  C1y C    27.3771  -13.9997
            17  C1y C    26.2026  -13.3217
            18  C5a C    26.2079  -11.5019
            19  C1b C    27.3849  -10.8284
            20  O5a O    25.0358  -10.8194
            21  X   F    22.6817  -19.4245
            22  X   Cl   22.6817  -16.7122
            23  C1a C    28.5563  -13.3190
            24  C1a C    24.9659  -12.6436
            25  C1a C    21.5063  -14.6779
            26  O5x O    17.9811  -18.0684
            27  O1a O    21.5066  -13.3228
            28  O7a O    28.5824  -11.5260
            29  C7a C    29.7799  -10.8406
            30  C1a C    30.9569  -11.5262
            31  O6a O    29.7157   -9.4289
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   18  20 2
            24    7  21 1 #Down
            25   10  22 1 #Down
            26   16  23 1 #Down
            27   12  24 1 #Up
            28    5  25 1 #Up
            29    2  26 2
            30   14  27 1 #Up
            31   19  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       D03542                      Drug
NAME        Clodanolene (USAN/INN)
FORMULA     C14H9Cl2N3O3
EXACT_MASS  337.0021
MOL_WEIGHT  338.1456
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 14796-28-2
            PubChem: 47205851
            LigandBox: D03542
            NIKKAJI: J8.524C
ATOM        22
            1   C8y C    15.6100  -21.4900
            2   C8x C    16.0300  -22.8900
            3   C8x C    17.3600  -22.8900
            4   C8y C    17.8500  -21.5600
            5   O2x O    16.7300  -20.7200
            6   C8y C    14.4200  -20.7900
            7   C8x C    14.4200  -19.3900
            8   C8x C    13.2300  -18.6900
            9   C8y C    11.9700  -19.3900
            10  C8y C    11.9700  -20.7900
            11  C8x C    13.2300  -21.4900
            12  X   Cl   10.7800  -18.6900
            13  X   Cl   10.7800  -21.4900
            14  C2b C    19.0400  -20.8600
            15  N2b N    20.2300  -21.5600
            16  N1y N    21.4200  -20.8600
            17  C1x C    22.7500  -21.2800
            18  C5x C    23.5200  -20.1600
            19  N1x N    22.7500  -19.0400
            20  C5x C    21.4200  -19.5300
            21  O5x O    20.3000  -18.6900
            22  O5x O    24.9200  -20.1600
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     6   1 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    9  12 1
            14   10  13 1
            15   14  15 2
            16   14   4 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   20  21 2
            24   18  22 2
///
ENTRY       D03543                      Drug
NAME        Clodazon hydrochloride (USAN)
FORMULA     C18H20ClN3O. HCl. H2O
EXACT_MASS  383.1167
MOL_WEIGHT  384.3001
EFFICACY    Antidepressant
DBLINKS     CAS: 31959-88-3
            PubChem: 47205852
            LigandBox: D03543
            NIKKAJI: J243.796A
ATOM        25
            1   C8x C    14.3500  -12.6000
            2   C8y C    14.3500  -14.0000
            3   C8x C    15.5624  -14.7000
            4   C8y C    16.7749  -14.0000
            5   C8y C    16.7749  -12.6000
            6   C8x C    15.5624  -11.9000
            7   N4y N    18.1064  -14.4326
            8   C8y C    18.9293  -13.3000
            9   N4y N    18.1064  -12.1674
            10  O5x O    20.3000  -13.3000
            11  X   Cl   13.1376  -14.7000
            12  C1b C    18.5375  -10.8406
            13  C8y C    18.5375  -15.7594
            14  C1b C    19.9375  -10.8406
            15  C8x C    19.9375  -15.7594
            16  C8x C    17.8375  -16.9718
            17  C8x C    18.5375  -18.1842
            18  C8x C    19.9375  -18.1842
            19  C8x C    20.6375  -16.9718
            20  N1c N    22.0376   -9.6283
            21  C1b C    20.6376   -9.6282
            22  C1a C    22.7272   -8.4347
            23  C1a C    22.7543  -10.8699
            24  X   Cl   23.7300  -15.6100
            25  O0  O    24.0100  -13.6500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    2  11 1
            13    9  12 1
            14    7  13 1
            15   12  14 1
            16   13  15 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   20  21 1
            23   14  21 1
            24   20  22 1
            25   20  23 1
///
ENTRY       D03544                      Drug
NAME        Clodronate disodium (USAN);
            Sodium clodronate hydrate (JAN);
            Bonefos (TN)
FORMULA     CH2Cl2O6P2. 4H2O. 2Na
EXACT_MASS  359.8922
MOL_WEIGHT  360.9172
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA02
            Chemical structure group: DG00781
EFFICACY    Antiresorptive, Osteoporosis agent
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 88416-50-6
            PubChem: 47205853
            LigandBox: D03544
ATOM        17
            1   C1d C    16.6881  -12.1805
            2   P1b P    15.7024  -12.1751
            3   P1b P    17.6421  -12.1805
            4   O1c O    15.7024  -13.5267 #-
            5   O1c O    14.2568  -12.1280
            6   O1c O    15.7024  -10.8239
            7   O1c O    17.6315  -13.5267 #-
            8   O1c O    18.9245  -12.1492
            9   O1c O    17.6421  -10.8239
            10  X   Cl   16.6843  -14.3498
            11  X   Cl   16.6920  -10.0804
            12  Z   Na   13.7900  -14.4900 #+
            13  Z   Na   18.9700  -14.4900 #+
            14  O0  O    24.9900  -13.2300
            15  O0  O    24.9900  -13.2300
            16  O0  O    24.9900  -13.2300
            17  O0  O    24.9900  -13.2300
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     1  10 1
            10    1  11 1
BRACKET     1    22.7500  -14.2100   22.7500  -12.4600
            1    25.6900  -12.4600   25.6900  -14.2100
            1  4
  ORIGINAL  1   14
  REPEAT    1   15  16  17
///
ENTRY       D03545                      Drug
NAME        Clodronic acid (USAN/INN)
FORMULA     CH4Cl2O6P2
EXACT_MASS  243.886
MOL_WEIGHT  244.8924
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA02
            Chemical structure group: DG00781
EFFICACY    Antiresorptive
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 10596-23-3
            PubChem: 47205854
            ChEBI: 110423
            LigandBox: D03545
            NIKKAJI: J10.448E
ATOM        11
            1   C1d C    15.6580  -14.1285
            2   P1b P    14.6959  -14.1232
            3   P1b P    16.5891  -14.1285
            4   O1c O    14.6959  -15.4424
            5   O1c O    13.2850  -14.0772
            6   O1c O    14.6959  -12.8044
            7   O1c O    16.5788  -15.4424
            8   O1c O    17.8408  -14.0979
            9   O1c O    16.5891  -12.8044
            10  X   Cl   15.6543  -16.2457
            11  X   Cl   15.6618  -12.0787
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     1  10 1
            10    1  11 1
///
ENTRY       D03546                      Drug
NAME        Clofarabine (JAN/USAN/INN);
            Clolar (TN)
FORMULA     C10H11ClFN5O3
EXACT_MASS  303.0534
MOL_WEIGHT  303.6774
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Therapeutic category: 4229
            ATC code: L01BB06
            Product: D03546<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Acute lymphoblastic leukemia [DS:H00001 H00002]
TARGET      RRM1 [HSA:6240] [KO:K10807]
            POLA [HSA:5422 23649] [KO:K02320 K02321]
INTERACTION  
DBLINKS     CAS: 123318-82-1
            PubChem: 47205855
            ChEBI: 681569
            PDB-CCD: CFB
            LigandBox: D03546
            NIKKAJI: J457.798A
ATOM        20
            1   C1y C    23.0884  -19.5314
            2   C1y C    24.4740  -19.5314
            3   C1y C    24.9021  -18.2136
            4   O2x O    23.7812  -17.3992
            5   C1y C    22.6603  -18.2136
            6   N5x N    27.3020  -19.5991
            7   C8y C    27.3020  -18.2136
            8   N4y N    26.1021  -17.5208
            9   C1b C    21.4603  -17.5208
            10  O1a O    20.2604  -18.2136
            11  X   F    25.2884  -20.6523
            12  O1a O    22.2740  -20.6523
            13  C8y C    28.5019  -20.2919
            14  N5x N    29.7019  -19.5991
            15  C8y C    29.7019  -18.2136
            16  C8y C    28.5019  -17.5208
            17  C8x C    26.5178  -16.1371
            18  N5x N    28.0862  -16.1367
            19  X   Cl   28.5019  -21.6790
            20  N1a N    30.9035  -17.5196
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     3   8 1 #Up
            9     5   9 1 #Up
            10    9  10 1
            11    2  11 1 #Up
            12    1  12 1 #Down
            13    6  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    7  16 2
            18    8  17 1
            19   16  18 1
            20   17  18 2
            21   13  19 1
            22   15  20 1
///
ENTRY       D03547                      Drug
NAME        Clofilium phosphate (USAN/INN)
FORMULA     C21H37ClN. H2PO4
EXACT_MASS  435.2305
MOL_WEIGHT  435.9654
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCND [HSA:3750 3751 3752] [KO:K04891 K04892 K04893]
            KCNH1 [HSA:3756] [KO:K04904]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNT2 (SLICK) [HSA:343450] [KO:K04947]
DBLINKS     CAS: 68379-03-3
            PubChem: 17397670
            LigandBox: D03547
            NIKKAJI: J395.800K
ATOM        28
            1   P1b P    27.2300  -12.6700
            2   O1c O    27.2300  -11.2700
            3   O1c O    27.2300  -14.0700
            4   O1c O    28.6766  -12.6700 #-
            5   O1c O    25.8766  -12.6700
            6   C8y C    18.9445  -14.0042
            7   C8x C    18.9445  -15.4067
            8   C8x C    20.1592  -16.1080
            9   C8y C    21.3738  -15.4067
            10  C8x C    21.3738  -14.0042
            11  C8x C    20.1592  -13.3029
            12  C1b C    17.7300  -13.3029
            13  C1b C    16.5152  -14.0042
            14  C1b C    15.3007  -13.3029
            15  C1b C    14.0860  -14.0042
            16  N1d N    12.8714  -13.3029 #+
            17  C1b C    11.6567  -14.0042
            18  C1b C    10.4422  -13.3029
            19  C1b C     9.2274  -14.0042
            20  C1b C     8.0129  -13.3029
            21  C1b C     6.7981  -14.0042
            22  C1b C     5.5836  -13.3029
            23  C1a C     4.3689  -14.0042
            24  X   Cl   22.5912  -16.1080
            25  C1b C    14.0562  -12.6188
            26  C1b C    11.6481  -12.5967
            27  C1a C    11.6440  -11.2233
            28  C1a C    14.0413  -11.2233
BOND        27
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    9  24 1
            24   16  25 1
            25   16  26 1
            26   26  27 1
            27   25  28 1
///
ENTRY       D03548                      Drug
NAME        Cloflucarban (USAN);
            Halocarban (INN)
FORMULA     C14H9Cl2F3N2O
EXACT_MASS  348.0044
MOL_WEIGHT  349.1353
EFFICACY    Disinfectant, Pharmaceutic aid (preservative)
DBLINKS     CAS: 369-77-7
            PubChem: 17397671
            LigandBox: D03548
            NIKKAJI: J5.706A
ATOM        22
            1   C8y C    10.0800  -18.2700
            2   C8y C    10.0800  -19.6700
            3   C8x C    11.2924  -20.3700
            4   C8x C    12.5049  -19.6700
            5   C8y C    12.5049  -18.2700
            6   C8x C    11.2924  -17.5700
            7   N1b N    13.7360  -17.5590
            8   X   Cl    8.8676  -20.3700
            9   C1d C     8.8676  -17.5700
            10  X   F     7.6551  -16.8700
            11  X   F     9.5730  -16.3479
            12  X   F     8.1734  -18.7727
            13  C5a C    14.9412  -18.2547
            14  N1b N    16.1235  -17.5719
            15  C8y C    17.3175  -18.2612
            16  O5a O    14.9416  -19.6696
            17  C8x C    17.3176  -19.6697
            18  C8x C    18.5301  -20.3696
            19  C8y C    19.7425  -19.6695
            20  C8x C    19.7423  -18.2609
            21  C8x C    18.5298  -17.5611
            22  X   Cl   20.9534  -20.3684
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    7  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   19  22 1
///
ENTRY       D03549                      Drug
NAME        Clogestone acetate (USAN)
FORMULA     C25H33ClO5
EXACT_MASS  448.2017
MOL_WEIGHT  448.9795
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 3044-32-4
            PubChem: 47205856
            LigandBox: D03549
            NIKKAJI: J7.669D
ATOM        31
            1   C1z C    45.2353  -23.6114
            2   C1z C    44.0488  -24.2803
            3   C1x C    46.4105  -24.2979
            4   O7a O    46.4105  -22.9134
            5   C5a C    45.2238  -22.2386
            6   C1y C    44.0428  -25.6475
            7   C1x C    42.8795  -23.5939
            8   C1a C    44.0314  -22.9134
            9   C1x C    46.4048  -25.5891
            10  C7a C    47.5971  -23.5939
            11  C1a C    44.0255  -21.5463
            12  O5a O    46.4048  -21.5405
            13  C1y C    42.8562  -26.3280
            14  C1x C    41.6170  -24.2630
            15  C1a C    48.7780  -22.9075
            16  O6a O    47.5913  -24.9667
            17  C1y C    41.6754  -25.6299
            18  C2x C    42.8562  -27.6951
            19  C1z C    40.4885  -26.3164
            20  C2y C    41.6637  -28.3816
            21  C2y C    40.4828  -27.6835
            22  C1x C    39.3079  -25.6242
            23  C1a C    40.4771  -24.9435
            24  C2x C    39.3079  -28.3756
            25  C1x C    38.1153  -26.3164
            26  C1y C    38.1153  -27.6835
            27  X   Cl   41.6551  -29.7953
            28  O7a O    36.9093  -28.3781
            29  C7a C    35.7329  -27.6972
            30  C1a C    34.5369  -28.3861
            31  O6a O    35.7344  -26.3006
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   21  24 2
            24   22  25 1
            25   24  26 1
            26    6   9 1
            27   14  17 1
            28   20  21 1
            29   25  26 1
            30   20  27 1
            31   26  28 1 #Up
            32   28  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       D03550                      Drug
NAME        Clomegestone acetate (USAN)
FORMULA     C24H31ClO4
EXACT_MASS  418.1911
MOL_WEIGHT  418.9535
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 424-89-5
            PubChem: 47205857
            LigandBox: D03550
            NIKKAJI: J5.725H
ATOM        29
            1   C1x C    17.8485  -15.8189
            2   C5x C    17.8485  -17.1802
            3   C2x C    19.0274  -17.8610
            4   C2y C    20.2063  -17.1802
            5   C1z C    20.2063  -15.8189
            6   C1x C    19.0274  -15.1382
            7   C2y C    21.3854  -17.8610
            8   C2x C    22.5643  -17.1802
            9   C1y C    22.5643  -15.8189
            10  C1y C    21.3854  -15.1382
            11  C1y C    23.7432  -15.1382
            12  C1z C    23.7432  -13.7769
            13  C1x C    22.5643  -13.0962
            14  C1x C    21.3854  -13.7769
            15  C1x C    26.1012  -15.1382
            16  C1y C    26.1012  -13.7769
            17  C1z C    24.9222  -13.0962
            18  X   Cl   21.3879  -19.2223
            19  C1a C    27.2848  -13.0936
            20  C1a C    23.6808  -12.4156
            21  C1a C    20.2081  -14.4576
            22  O5x O    16.6695  -17.8610
            23  C5a C    24.9219  -11.6912
            24  C1a C    23.6703  -10.9687
            25  O5a O    26.1367  -10.9894
            26  O7a O    27.4647  -11.4862
            27  C7a C    28.6771  -12.1862
            28  C1a C    29.8895  -11.4862
            29  O6a O    28.6772  -13.5798
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1
            22   16  19 1 #Down
            23   12  20 1 #Up
            24    5  21 1 #Up
            25    2  22 2
            26   17  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D03551                      Drug
NAME        Clometherone (USAN/INN)
FORMULA     C22H31ClO2
EXACT_MASS  362.2013
MOL_WEIGHT  362.9333
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
EFFICACY    Androgen receptor antagonist, Estrogen receptor antagonist
COMMENT     progestin
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
            NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 5591-27-5
            PubChem: 47205858
            ChEBI: 188511
            LigandBox: D03551
            NIKKAJI: J8.019E
ATOM        25
            1   C1y C    21.2685  -12.2684
            2   C1z C    20.1501  -12.8989
            3   C1y C    22.3760  -12.9155
            4   C5a C    21.2576  -10.9746
            5   C1y C    20.1444  -14.1875
            6   C1x C    19.0480  -12.2520
            7   C1a C    20.1337  -11.6106
            8   C1x C    22.3707  -14.1984
            9   C1a C    20.1282  -10.3221
            10  O5a O    22.3707  -10.3165
            11  C1y C    19.0261  -14.8290
            12  C1x C    17.9240  -12.8826
            13  C1y C    17.9131  -14.1709
            14  C1x C    19.0261  -16.1175
            15  C1z C    16.7944  -14.8180
            16  C1y C    17.9021  -16.7645
            17  C2y C    16.7891  -16.1066
            18  C1x C    15.6817  -14.1656
            19  C1a C    16.7837  -13.5240
            20  C2x C    15.6817  -16.7589
            21  C1x C    14.5577  -14.8180
            22  C5x C    14.5577  -16.1066
            23  O5x O    13.4209  -16.7612
            24  C1a C    23.5247  -12.2594
            25  X   Cl   17.8947  -18.1335
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22    5   8 1
            23   12  13 1
            24   16  17 1
            25   21  22 1
            26   22  23 2 #Up
            27    3  24 1 #Down
            28   16  25 1 #Down
///
ENTRY       D03552                      Drug
NAME        Clominorex (USAN/INN)
FORMULA     C9H9ClN2O
EXACT_MASS  196.0403
MOL_WEIGHT  196.6336
CLASS       Gastrointestinal agent
             DG01705  Anoretic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 3876-10-6
            PubChem: 17397672
            LigandBox: D03552
            NIKKAJI: J8.270H
ATOM        13
            1   C8x C    21.4200  -14.5600
            2   C8y C    21.4200  -15.9600
            3   C8x C    22.6100  -16.6600
            4   C8x C    23.8700  -15.9600
            5   C8y C    23.8700  -14.5600
            6   C8x C    22.6100  -13.8600
            7   C1y C    25.0600  -13.8600
            8   O2x O    26.3797  -14.2594
            9   C2y C    27.2219  -13.0959
            10  N2x N    26.3797  -12.0020
            11  C1x C    25.0253  -12.4534
            12  X   Cl   20.2300  -16.6600
            13  N1a N    28.6285  -13.0612
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14    9  13 1
///
ENTRY       D03553                      Drug
NAME        Clonitrate (USAN/INN)
FORMULA     C3H5ClN2O6
EXACT_MASS  199.9836
MOL_WEIGHT  200.5346
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
EFFICACY    Vasodilator (coronary)
COMMENT     Organic nitrate
INTERACTION  
DBLINKS     CAS: 2612-33-1
            PubChem: 17397673
            LigandBox: D03553
            NIKKAJI: J7.631G
ATOM        12
            1   X   Cl    9.9400  -13.3700
            2   C1b C    11.1524  -12.6700
            3   C1c C    12.3649  -13.3700
            4   C1b C    13.5773  -12.6700
            5   O2a O    14.7897  -13.3700
            6   N2b N    16.0022  -12.6700 #+
            7   O3a O    17.2146  -13.3700 #-
            8   O2a O    12.3649  -14.7698
            9   N2b N    13.5961  -15.4808 #+
            10  O3a O    15.1511  -14.5752 #-
            11  O3a O    13.5958  -16.8699
            12  O3a O    16.0022  -11.2703
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    6  12 2
///
ENTRY       D03554                      Drug
NAME        Clonixeril (USAN/INN)
FORMULA     C16H17ClN2O4
EXACT_MASS  336.0877
MOL_WEIGHT  336.7702
EFFICACY    Analgesic
DBLINKS     CAS: 21829-22-1
            PubChem: 17397674
            LigandBox: D03554
            NIKKAJI: J11.162G
ATOM        23
            1   N5x N    17.1794  -18.0639
            2   C8y C    17.1794  -16.6616
            3   C8y C    15.9650  -15.9603
            4   C8x C    14.7504  -16.6616
            5   C8x C    14.7504  -18.0639
            6   C8x C    15.9650  -18.7650
            7   C7a C    15.9650  -14.5580
            8   O6a O    14.7498  -13.8564
            9   O7a O    17.1787  -13.8572
            10  N1b N    18.3938  -15.9603
            11  C8y C    19.6088  -16.6620
            12  C8x C    19.6088  -18.0639
            13  C8x C    20.8233  -18.7650
            14  C8x C    22.0379  -18.0639
            15  C8y C    22.0379  -16.6620
            16  C8y C    20.8233  -15.9607
            17  C1a C    20.8234  -14.5580
            18  X   Cl   23.2547  -15.9593
            19  C1b C    17.1786  -12.4786
            20  C1c C    18.3949  -11.7763
            21  O1a O    19.5935  -12.4684
            22  C1b C    18.3949  -10.3751
            23  O1a O    19.5931   -9.6831
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   15  18 1
            20    9  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   22  23 1
///
ENTRY       D03555                      Drug
NAME        Clonixin (USAN/INN)
FORMULA     C13H11ClN2O2
EXACT_MASS  262.0509
MOL_WEIGHT  262.6916
REMARK      Chemical structure group: DG01531
EFFICACY    Analgesic
DBLINKS     CAS: 17737-65-4
            PubChem: 17397675
            ChEBI: 76200
            PDB-CCD: 6J3
            LigandBox: D03555
            NIKKAJI: J10.188E
ATOM        18
            1   N5x N    17.1794  -18.0639
            2   C8y C    17.1794  -16.6616
            3   C8y C    15.9650  -15.9603
            4   C8x C    14.7504  -16.6616
            5   C8x C    14.7504  -18.0639
            6   C8x C    15.9650  -18.7650
            7   C6a C    15.9650  -14.5580
            8   O6a O    14.7498  -13.8564
            9   O6a O    17.1787  -13.8572
            10  N1b N    18.3938  -15.9603
            11  C8y C    19.6088  -16.6620
            12  C8x C    19.6088  -18.0639
            13  C8x C    20.8233  -18.7650
            14  C8x C    22.0379  -18.0639
            15  C8y C    22.0379  -16.6620
            16  C8y C    20.8233  -15.9607
            17  C1a C    20.8234  -14.5580
            18  X   Cl   23.2547  -15.9593
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   15  18 1
///
ENTRY       D03556                      Drug
NAME        Zuclopenthixol (INN);
            Clopixol (TN)
FORMULA     C22H25ClN2OS
EXACT_MASS  400.1376
MOL_WEIGHT  400.9647
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AF05
            Chemical structure group: DG00896
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 53772-83-1
            PubChem: 17397676
            ChEBI: 51364
            LigandBox: D03556
            NIKKAJI: J32.497C
ATOM        27
            1   C8x C    12.9655  -16.6834
            2   C8x C    12.9655  -18.0852
            3   C8x C    14.1794  -18.7860
            4   C8y C    15.3934  -18.0852
            5   C8y C    15.3934  -16.6834
            6   C8x C    14.1794  -15.9826
            7   S2x S    16.6073  -18.7860
            8   C8y C    17.8212  -18.0852
            9   C8y C    17.8212  -16.6834
            10  C8y C    16.6073  -15.9826
            11  C8x C    19.0352  -18.7860
            12  C8x C    20.2491  -18.0852
            13  C8y C    20.2491  -16.6834
            14  C8x C    19.0352  -15.9826
            15  C2b C    16.6073  -14.5808
            16  C1b C    17.8233  -13.8788
            17  C1b C    17.8233  -12.4770
            18  N1y N    19.0202  -11.7858
            19  C1x C    20.2100  -12.4727
            20  C1x C    21.4239  -11.7719
            21  N1y N    21.4239  -10.3701
            22  C1x C    20.2341   -9.6832
            23  C1x C    19.0202  -10.3841
            24  C1b C    22.6598   -9.6748
            25  C1b C    23.8738  -10.3756
            26  O1a O    25.0877   -9.6748
            27  X   Cl   21.4671  -15.9803
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
///
ENTRY       D03557                      Drug
NAME        Cloperastine (INN)
FORMULA     C20H24ClNO
EXACT_MASS  329.1546
MOL_WEIGHT  329.8637
REMARK      ATC code: R05DB21
            Chemical structure group: DG01091
            Product (DG01091): D01569<JP> D01609<JP>
EFFICACY    Antitussive
COMMENT     Diphenhydramine derivative
DBLINKS     CAS: 3703-76-2
            PubChem: 17397677
            LigandBox: D03557
            NIKKAJI: J3.407J
ATOM        23
            1   C1c C    23.8638  -16.1765
            2   C8y C    22.6516  -16.8766
            3   C8y C    25.0876  -16.8766
            4   O2a O    23.8696  -14.7761
            5   C8x C    22.6516  -18.2770
            6   C8x C    21.4453  -16.1765
            7   C8x C    25.0758  -18.2770
            8   C8x C    26.2938  -16.1765
            9   C1b C    25.0876  -14.0760
            10  C8x C    21.4453  -18.9773
            11  C8x C    20.2333  -16.8766
            12  C8x C    26.2880  -18.9773
            13  C8x C    27.5060  -16.8766
            14  C8x C    20.2333  -18.2770
            15  C8y C    27.5000  -18.2770
            16  X   Cl   28.7178  -18.9833
            17  C1b C    26.2760  -14.7638
            18  N1y N    27.4669  -14.0778
            19  C1x C    28.6550  -14.7655
            20  C1x C    29.8682  -14.0668
            21  C1x C    29.8697  -12.6668
            22  C1x C    28.6816  -11.9791
            23  C1x C    27.4684  -12.6778
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   11  14 2
            16   13  15 1
            17   15  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
///
ENTRY       D03558                      Drug
NAME        Cloperidone hydrochloride (USAN)
FORMULA     C21H23ClN4O2. HCl
EXACT_MASS  434.1276
MOL_WEIGHT  435.3469
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 525-26-8
            PubChem: 17397678
            LigandBox: D03558
ATOM        29
            1   C8y C    23.2564   -9.6805
            2   C8y C    23.2564  -11.0801
            3   N4x N    22.0435   -8.9808
            4   C8x C    24.4694   -8.9808
            5   C8y C    22.0435  -11.7798
            6   C8x C    24.4694  -11.7798
            7   C8y C    20.8306   -9.6805
            8   C8x C    25.6823   -9.6805
            9   N4y N    20.8306  -11.0801
            10  O5x O    22.0435  -13.1794
            11  C8x C    25.6823  -11.0801
            12  O5x O    19.6176   -8.9808
            13  C1b C    19.6176  -11.7798
            14  C1b C    18.4047  -11.0801
            15  C1b C    17.2052  -11.7731
            16  N1y N    15.9982  -11.0765
            17  C1x C    15.9976   -9.6604
            18  C1x C    14.7848   -8.9609
            19  N1y N    13.5727   -9.6614
            20  C1x C    13.5733  -11.0775
            21  C1x C    14.7861  -11.7770
            22  C8y C    12.3648   -8.9648
            23  C8x C    12.3641   -7.5602
            24  C8x C    11.1514   -6.8608
            25  C8x C     9.9393   -7.5614
            26  C8y C     9.9400   -8.9659
            27  C8x C    11.1527   -9.6654
            28  X   Cl    8.7305   -9.6650
            29  X   Cl   28.0000  -11.0600
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14    7   9 1
            15    8  11 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   26  28 1
///
ENTRY       D03559                      Drug
NAME        Clopidol (USAN/INN)
FORMULA     C7H7Cl2NO
EXACT_MASS  190.9905
MOL_WEIGHT  192.0426
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 2971-90-6
            PubChem: 17397679
            ChEBI: 183853
            LigandBox: D03559
            NIKKAJI: J7.399G
ATOM        11
            1   C8y C    13.1600  -18.0600
            2   C8y C    13.1600  -19.4600
            3   C8y C    14.3724  -20.1600
            4   C8y C    15.5849  -19.4600
            5   C8y C    15.5849  -18.0600
            6   N5x N    14.3724  -17.3600
            7   C1a C    11.9476  -17.3600
            8   C1a C    16.8160  -17.3490
            9   O1a O    14.3724  -21.5598
            10  X   Cl   11.9476  -20.1600
            11  X   Cl   16.8160  -20.1710
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    2  10 1
            11    4  11 1
///
ENTRY       D03560                      Drug
NAME        Clopirac (USAN/INN)
FORMULA     C14H14ClNO2
EXACT_MASS  263.0713
MOL_WEIGHT  263.7195
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 42779-82-8
            PubChem: 17397680
            LigandBox: D03560
            NIKKAJI: J16.601D
ATOM        18
            1   C8x C    20.3700  -15.1200
            2   C8y C    20.3700  -16.5200
            3   C8x C    21.5600  -17.2200
            4   C8x C    22.7500  -16.5200
            5   C8y C    22.7500  -15.1200
            6   C8x C    21.5600  -14.4200
            7   N4y N    24.0100  -14.4200
            8   C8y C    25.3174  -14.8579
            9   C8y C    26.1237  -13.7263
            10  C8x C    25.3140  -12.6081
            11  C8y C    24.0165  -13.0130
            12  X   Cl   19.1100  -17.2200
            13  C1a C    22.8783  -12.1371
            14  C1a C    25.7224  -16.1554
            15  C1b C    27.5307  -13.7329
            16  C6a C    28.2606  -12.5382
            17  O6a O    29.6676  -12.5448
            18  O6a O    27.5770  -11.2674
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    2  12 1
            14   11  13 1
            15    8  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D03561                      Drug
NAME        Cloprednol (USAN/INN);
            Cloradryn (TN)
FORMULA     C21H25ClO5
EXACT_MASS  392.1391
MOL_WEIGHT  392.8732
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: H02AB14
EFFICACY    Antiasthmatic, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 5251-34-3
            PubChem: 17397681
            LigandBox: D03561
            NIKKAJI: J8.826I
ATOM        27
            1   C1z C    26.5612  -17.3125
            2   C1z C    25.3973  -17.9686
            3   C1x C    27.7138  -17.9858
            4   C5a C    26.5498  -15.5323
            5   C1y C    25.3914  -19.3096
            6   C1x C    24.2506  -17.2954
            7   C1a C    25.3803  -16.6279
            8   C1x C    27.7082  -19.3210
            9   C1y C    24.2277  -19.9772
            10  C1y C    23.0809  -17.9516
            11  C1y C    23.0696  -19.2923
            12  C2x C    24.2277  -21.3181
            13  C1z C    21.9054  -19.9657
            14  C2y C    23.0581  -21.9913
            15  C2y C    21.8998  -21.3066
            16  C2x C    20.7475  -19.2868
            17  C1a C    21.8943  -18.6192
            18  C2x C    20.7475  -21.9855
            19  C2x C    19.5777  -19.9657
            20  C5x C    19.5777  -21.3066
            21  X   Cl   23.0496  -23.3780
            22  O5x O    18.3948  -21.9879
            23  O1a O    21.8315  -17.2130
            24  O1a O    27.8005  -16.5963
            25  O5a O    25.2953  -14.8190
            26  C1b C    27.7540  -14.8262
            27  O1a O    28.9509  -15.5070
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 2
            18   16  19 2
            19   18  20 1
            20    5   8 1
            21   10  11 1
            22   14  15 1
            23   19  20 1
            24   14  21 1
            25   20  22 2 #Up
            26   10  23 1 #Up
            27    1  24 1 #Down
            28    4  25 2
            29    4  26 1
            30   26  27 1
///
ENTRY       D03562                      Drug
NAME        Clorazepate monopotassium (USAN)
FORMULA     C16H10ClN2O3. K
EXACT_MASS  352.0017
MOL_WEIGHT  352.8135
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA05
            Chemical structure group: DG01218
            Product (DG01218): D00694<JP/US>
EFFICACY    Minor tranquilizer
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 5991-71-9
            PubChem: 17397682
            ChEBI: 59591
            LigandBox: D03562
            NIKKAJI: J8.329A
ATOM        23
            1   C2y C    23.6628  -14.2949
            2   C8y C    22.8204  -13.1849
            3   C8y C    23.1557  -11.8276
            4   N1x N    24.4172  -11.2493
            5   N2x N    25.0692  -14.2501
            6   C5x C    25.6713  -11.8718
            7   C1y C    25.9579  -13.2410
            8   C8x C    22.1482  -10.8588
            9   C8x C    20.8057  -11.2471
            10  C8y C    20.4704  -12.6044
            11  C8x C    21.4779  -13.5729
            12  X   Cl   19.1051  -12.9989
            13  C8y C    23.0281  -15.5451
            14  C8x C    21.6259  -15.5451
            15  C8x C    20.9257  -16.7581
            16  C8x C    21.6259  -17.9710
            17  C8x C    23.0281  -17.9710
            18  C8x C    23.7284  -16.7581
            19  C6a C    27.1709  -13.9413
            20  O6a O    28.3838  -13.2410 #-
            21  O5x O    26.7809  -11.0138
            22  O6a O    27.1709  -15.3359
            23  Z   K    29.8318  -13.3052 #+
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    7  19 1
            22   19  20 1
            23    6  21 2
            24   19  22 2
///
ENTRY       D03563                      Drug
NAME        Clorethate (USAN/INN)
FORMULA     C5H4Cl6O3
EXACT_MASS  321.8292
MOL_WEIGHT  324.8015
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 5634-37-7
            PubChem: 47205859
            LigandBox: D03563
            NIKKAJI: J8.039J
ATOM        14
            1   C1d C    11.2224  -13.7900
            2   C1b C    12.4349  -14.4900
            3   O7a O    13.6473  -13.7900
            4   C7a C    14.8597  -14.4900
            5   O7a O    16.0722  -13.7900
            6   C1b C    17.2846  -14.4900
            7   C1d C    18.4970  -13.7900
            8   O6a O    14.8597  -15.8899
            9   X   Cl    9.9933  -14.4998
            10  X   Cl   19.6966  -14.4827
            11  X   Cl   18.4971  -12.3901
            12  X   Cl   19.6967  -13.0974
            13  X   Cl   11.2224  -12.3902
            14  X   Cl    9.9932  -13.0803
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     4   8 2
            8     1   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12    1  13 1
            13    1  14 1
///
ENTRY       D03564                      Drug
NAME        Clorophene (USAN);
            Santophen 1 (TN)
FORMULA     C13H11ClO
EXACT_MASS  218.0498
MOL_WEIGHT  218.6788
EFFICACY    Disinfectant
DBLINKS     CAS: 120-32-1
            PubChem: 17397683
            LigandBox: D03564
            NIKKAJI: J39.614A
ATOM        15
            1   C8x C    14.0000  -15.6800
            2   C8x C    14.0000  -17.0800
            3   C8x C    15.2124  -17.7800
            4   C8x C    16.4249  -17.0800
            5   C8y C    16.4249  -15.6800
            6   C8x C    15.2124  -14.9800
            7   C1b C    17.6560  -14.9690
            8   C8y C    18.8612  -15.6647
            9   C8x C    18.8616  -17.0796
            10  C8y C    20.0742  -17.7793
            11  C8x C    21.2865  -17.0789
            12  C8x C    21.2860  -15.6639
            13  C8y C    20.0734  -14.9643
            14  O1a O    20.0732  -13.5801
            15  X   Cl   20.0746  -19.1799
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   10  15 1
///
ENTRY       D03565                      Drug
NAME        Clorsulon (USP/INN);
            Curatrem (TN)
FORMULA     C8H8Cl3N3O4S2
EXACT_MASS  378.9022
MOL_WEIGHT  380.6558
EFFICACY    Antiparasitic (fasciolicide)
DBLINKS     CAS: 60200-06-8
            PubChem: 17397684
            PDB-CCD: 7TI
            LigandBox: D03565
            NIKKAJI: J33.093K
ATOM        20
            1   C8y C    22.4000  -13.5100
            2   C8x C    23.5200  -12.8100
            3   C8y C    22.4000  -14.8400
            4   S4a S    21.1400  -12.8100
            5   C8y C    24.7100  -13.5100
            6   C8x C    23.5900  -15.5400
            7   N1a N    21.2100  -15.5400
            8   N1a N    19.9500  -12.1800
            9   O3c O    20.5100  -14.0000
            10  O3c O    21.8400  -11.6200
            11  C8y C    24.7100  -14.8400
            12  S4a S    25.9000  -12.7400
            13  N1a N    27.0900  -12.0400
            14  O3c O    25.2000  -11.6200
            15  O3c O    26.6000  -13.9300
            16  C2c C    25.9345  -15.5187
            17  X   Cl   27.0997  -14.8185
            18  C2c C    25.8899  -16.9387
            19  X   Cl   24.6634  -17.5964
            20  X   Cl   27.0876  -17.6814
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 2
            15    6  11 1
            16   11  16 1
            17   16  17 1
            18   16  18 2
            19   18  19 1
            20   18  20 1
///
ENTRY       D03566                      Drug
NAME        Clortermine hydrochloride (USAN);
            Voranil (TN)
FORMULA     C10H14ClN. HCl
EXACT_MASS  219.0582
MOL_WEIGHT  220.1388
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 10389-72-7
            PubChem: 47205860
            LigandBox: D03566
ATOM        13
            1   X   Cl   23.1218  -16.5739
            2   C8y C    16.5761  -15.8079
            3   C8y C    16.5761  -17.2006
            4   C8x C    15.3923  -17.8970
            5   C8x C    14.1389  -17.2006
            6   C8x C    14.1389  -15.8079
            7   C8x C    15.3923  -15.1116
            8   C1b C    17.8295  -15.1116
            9   C1d C    19.0133  -15.8079
            10  N1a N    20.1971  -15.1116
            11  C1a C    19.0133  -17.2006
            12  C1a C    19.0133  -14.4152
            13  X   Cl   17.8295  -17.8970
BOND        12
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    9  12 1
            12    3  13 1
///
ENTRY       D03567                      Drug
NAME        Closantel (USAN/INN)
FORMULA     C22H14Cl2I2N2O2
EXACT_MASS  661.8522
MOL_WEIGHT  663.0737
EFFICACY    Anthelmintic
COMMENT     Salicylanilide [CPD:C18915] derivative
DBLINKS     CAS: 57808-65-8
            PubChem: 47205861
            ChEBI: 77053
            LigandBox: D03567
            NIKKAJI: J12.605E
ATOM        30
            1   C8y C    18.7132  -18.6607
            2   C8x C    18.7132  -17.2596
            3   C8y C    19.9295  -16.5591
            4   C8y C    21.1387  -17.2596
            5   C8y C    21.1387  -18.6607
            6   C8x C    19.9295  -19.3613
            7   C5a C    22.3526  -19.3602
            8   N1b N    23.5605  -18.6607
            9   C8y C    24.7705  -19.3613
            10  O5a O    22.3542  -20.7613
            11  C8x C    25.9821  -18.6636
            12  C8y C    27.1921  -19.3641
            13  C8y C    27.1904  -20.7623
            14  C8x C    25.9787  -21.4600
            15  C8y C    24.7688  -20.7594
            16  O1a O    22.3526  -16.5599
            17  X   I    19.9316  -15.1866
            18  X   I    17.4698  -19.3793
            19  C1a C    23.5484  -21.4619
            20  X   Cl   28.4181  -18.6579
            21  C1c C    28.4024  -21.4621
            22  C8y C    29.6156  -20.7616
            23  C3b C    28.4021  -22.8899
            24  N3a N    28.4021  -24.2899
            25  C8x C    30.8360  -21.4660
            26  C8x C    32.0483  -20.7658
            27  C8y C    32.0481  -19.3658
            28  C8x C    30.8278  -18.6615
            29  C8x C    29.6154  -19.3616
            30  X   Cl   33.2587  -18.6668
BOND        32
            1     2   3 1
            2     8   9 1
            3     3   4 2
            4     7  10 2
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8     5   7 1
            9     9  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   9 1
            15    1   2 2
            16    4  16 1
            17    7   8 1
            18    3  17 1
            19    1  18 1
            20   15  19 1
            21   12  20 1
            22   13  21 1
            23   21  22 1
            24   21  23 1
            25   23  24 3
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   27  30 1
///
ENTRY       D03568                      Drug
NAME        Closiramine aceturate (USAN)
FORMULA     C18H21ClN2. C4H7NO3
EXACT_MASS  417.1819
MOL_WEIGHT  417.929
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 23256-09-9
            PubChem: 17397685
            LigandBox: D03568
            NIKKAJI: J244.540I
ATOM        29
            1   C1x C    14.5534  -17.3694
            2   C8y C    13.7113  -16.2598
            3   C8y C    14.0465  -14.9030
            4   C1y C    15.3075  -14.3249
            5   C1x C    15.9592  -17.3946
            6   C8y C    16.5611  -14.9472
            7   C8y C    16.8476  -16.3159
            8   C8x C    13.0394  -13.9346
            9   C8x C    11.6974  -14.3227
            10  C8y C    11.3622  -15.6795
            11  C8x C    12.3693  -16.6476
            12  C8x C    18.1788  -16.7530
            13  C8x C    19.2230  -15.8186
            14  C8x C    18.9366  -14.4499
            15  N5x N    17.6052  -14.0128
            16  X   Cl    9.9974  -16.0739
            17  C1b C    15.3292  -12.9500
            18  C1b C    16.5532  -12.2689
            19  N1c N    16.5060  -10.8511
            20  C1a C    15.2814  -10.1974
            21  C1a C    17.7050  -10.1046
            22  O6a O    20.7900  -13.3000
            23  C6a C    22.0024  -12.6000
            24  C1b C    23.2149  -13.3000
            25  N1b N    24.4273  -12.6000
            26  C5a C    25.6397  -13.3000
            27  C1a C    26.8522  -12.6000
            28  O6a O    22.0024  -11.2002
            29  O5a O    25.6397  -14.6999
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  28 2
            30   26  29 2
///
ENTRY       D03569                      Drug
NAME        Cloticasone propionate (USAN)
FORMULA     C25H31ClF2O5S
EXACT_MASS  516.1549
MOL_WEIGHT  517.0254
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 80486-69-7
            PubChem: 47205862
            LigandBox: D03569
ATOM        34
            1   C1y C    20.0958  -15.4465
            2   C1z C    18.9176  -14.7524
            3   C1y C    21.2737  -14.7700
            4   C1x C    20.0958  -16.8112
            5   C1z C    17.7337  -15.4349
            6   C1y C    18.9293  -13.3936
            7   C1z C    21.2913  -13.4111
            8   C1x C    23.6358  -14.7991
            9   C1y C    18.9059  -17.4878
            10  C2y C    17.7279  -16.7996
            11  C2x C    16.5498  -14.7467
            12  C1x C    20.1191  -12.7171
            13  C1z C    22.4810  -12.7462
            14  C1a C    21.2504  -12.1864
            15  C1y C    23.6532  -13.4403
            16  C2x C    16.5498  -17.4818
            17  C2x C    15.3601  -15.4349
            18  O7a O    25.7649  -10.7222
            19  C5a C    22.4869  -11.0199
            20  C5x C    15.3601  -16.7996
            21  O5x O    14.1820  -17.4818
            22  X   F    18.8943  -16.0588
            23  C1a C    17.7337  -14.0349
            24  X   F    18.8977  -18.9000
            25  C1a C    25.0532  -13.4403
            26  O5a O    23.7015  -10.3242
            27  S2a S    21.2511  -10.3012
            28  C1b C    20.0631  -10.9823
            29  X   Cl   18.8764  -10.2921
            30  C7a C    26.9946  -11.3702
            31  C1b C    28.2110  -10.6042
            32  C1a C    29.4344  -11.2488
            33  O6a O    27.0478  -12.7397
            34  O1a O    17.6901  -12.6657
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   13  18 1 #Down
            18   13  19 1 #Up
            19   16  20 1
            20   20  21 2
            21    7  12 1
            22    9  10 1
            23   13  15 1
            24   17  20 1
            25    2  22 1 #Down
            26    5  23 1 #Up
            27    9  24 1 #Down
            28   15  25 1 #Down
            29   19  26 2
            30   19  27 1
            31   27  28 1
            32   28  29 1
            33   18  30 1
            34   30  31 1
            35   31  32 1
            36   30  33 2
            37    6  34 1 #Up
///
ENTRY       D03570            Crude     Drug
NAME        Clove (JP18);
            Powdered clove (JP18);
            Clove (TN)
COMPONENT   Eugenol [CPD:C10453], Acetyleugenol [CPD:C14567], Chavicol [CPD:C16930], alpha-Caryophyllene, beta-Caryophyllene [CPD:C09629], Humulene [CPD:C09684], Stigmasterol [CPD:C05442], Sitosterol [CPD:C01753], Campesterol glucoside, Eugenoside I, II, Eugeniin [CPD:C10224], 1-Desgalloyleugeniin [CPD:C10241], 2-Desgalloyleugeniin, Higenamine [CPD:C06346], Rhamnetin [CPD:C10176], Kaempferol [CPD:C05903], Oleanolic acid [CPD:C17148], Tannin, wax, Furfural [CPD:C14279], Vanillin [CPD:C00755], Isoeugenitin, Isoeugenitol, Carophylla-4(12),8(13)-dien-5beta-ol, Carophylla-3,8(13)-dien-5alpha-ol, Methyl 2alpha-hydroxyoleanoate
SOURCE      Syzygium aromaticum [TAX:219868]
REMARK      Therapeutic category: 5100
            Product: D03570<JP>
EFFICACY    Analgesic, Anesthetic (local), Antiviral
COMMENT     Myrtaceae (myrtle family) Clove flower bud
            Major component: Eugeniin [CPD:C10224]
DBLINKS     CAS: 8000-34-8
            PubChem: 17397686
///
ENTRY       D03571                      Drug
NAME        Cloxacillin benzathine (USP)
FORMULA     (C19H18ClN3O5S)2. C16H20N2
EXACT_MASS  1110.2938
MOL_WEIGHT  1112.106
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      ATC code: J01CF02
            Chemical structure group: DG00541
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 23736-58-5
            PubChem: 17397687
            LigandBox: D03571
            NIKKAJI: J369.149G
ATOM        76
            1   C1y C    25.1447  -10.9212
            2   C5x C    25.1447  -12.3126
            3   N1y N    26.5362  -12.3126
            4   C1y C    26.5362  -10.9212
            5   C1y C    27.8581  -12.7300
            6   C1z C    28.6931  -11.6168
            7   S2x S    27.8581  -10.5037
            8   C1a C    29.6670  -12.5909
            9   C1a C    29.6670  -10.6428
            10  C6a C    28.3452  -14.1215
            11  O6a O    29.7365  -14.1215
            12  O6a O    27.5103  -15.2347
            13  N1b N    23.9621  -10.2254
            14  C5a C    22.7793  -10.9212
            15  O5x O    23.9621  -13.0084
            16  O5a O    22.7793  -12.3126
            17  C8y C    21.5269  -10.2254
            18  C8y C    21.5269   -8.8341
            19  O2x O    20.2035   -8.4040
            20  N5x N    19.3857   -9.5296
            21  C8y C    20.2035  -10.6555
            22  C1a C    22.6527   -8.0161
            23  C8y C    20.2035  -12.0834
            24  C8y C    18.9507  -12.8071
            25  C8x C    18.9509  -14.2349
            26  C8x C    20.1875  -14.9487
            27  C8x C    21.4404  -14.2251
            28  C8x C    21.4402  -12.7972
            29  X   Cl   17.7188  -12.0960
            30  C8x C    32.1692  -10.1006
            31  C8x C    32.1692  -11.5028
            32  C8x C    33.3835  -12.2039
            33  C8y C    34.5978  -11.5028
            34  C8x C    34.5978  -10.1006
            35  C8x C    33.3835   -9.3996
            36  C1b C    35.8308  -12.2149
            37  N1b N    37.0379  -11.5181
            38  C1b C    38.2220  -12.2020
            39  C1b C    39.4178  -11.5116
            40  N1b N    40.6076  -12.1986
            41  C1b C    41.8005  -11.5099
            42  C8y C    42.9917  -12.1977
            43  C8x C    42.9917  -13.6058
            44  C8x C    44.2061  -14.3069
            45  C8x C    45.4203  -13.6058
            46  C8x C    45.4203  -12.1977
            47  C8x C    44.2061  -11.4967
            48  C1y C    25.1447  -10.9212
            49  C5x C    25.1447  -12.3126
            50  N1y N    26.5362  -12.3126
            51  C1y C    26.5362  -10.9212
            52  S2x S    27.8581  -10.5037
            53  C1z C    28.6931  -11.6168
            54  C1y C    27.8581  -12.7300
            55  C6a C    28.3452  -14.1215
            56  O6a O    29.7365  -14.1215
            57  O6a O    27.5103  -15.2347
            58  C1a C    29.6670  -12.5909
            59  C1a C    29.6670  -10.6428
            60  O5x O    23.9621  -13.0084
            61  N1b N    23.9621  -10.2254
            62  C5a C    22.7793  -10.9212
            63  O5a O    22.7793  -12.3126
            64  C8y C    21.5269  -10.2254
            65  C8y C    21.5269   -8.8341
            66  O2x O    20.2035   -8.4040
            67  N5x N    19.3857   -9.5296
            68  C8y C    20.2035  -10.6555
            69  C8y C    20.2035  -12.0834
            70  C8y C    18.9507  -12.8071
            71  C8x C    18.9509  -14.2349
            72  C8x C    20.1875  -14.9487
            73  C8x C    21.4404  -14.2251
            74  C8x C    21.4402  -12.7972
            75  X   Cl   17.7188  -12.0960
            76  C1a C    22.6527   -8.0161
BOND        83
            1    30  31 2
            2    31  32 1
            3    32  33 2
            4    33  34 1
            5    34  35 2
            6    30  35 1
            7    33  36 1
            8    36  37 1
            9    37  38 1
            10   38  39 1
            11   39  40 1
            12   40  41 1
            13   41  42 1
            14   42  43 2
            15   43  44 1
            16   44  45 2
            17   45  46 1
            18   46  47 2
            19   42  47 1
            20    1   2 1
            21    2   3 1
            22    3   4 1
            23    1   4 1
            24    3   5 1
            25    5   6 1
            26    6   7 1
            27    4   7 1
            28    6   8 1
            29    6   9 1
            30    5  10 1 #Down
            31   10  11 1
            32   10  12 2
            33    1  13 1 #Up
            34   13  14 1
            35    2  15 2
            36   14  16 2
            37   14  17 1
            38   17  18 2
            39   18  19 1
            40   19  20 1
            41   20  21 2
            42   17  21 1
            43   18  22 1
            44   21  23 1
            45   23  24 2
            46   24  25 1
            47   25  26 2
            48   26  27 1
            49   27  28 2
            50   23  28 1
            51   24  29 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   48  51 1
            56   50  54 1
            57   54  53 1
            58   53  52 1
            59   51  52 1
            60   53  58 1
            61   53  59 1
            62   54  55 1 #Down
            63   55  56 1
            64   55  57 2
            65   48  61 1 #Up
            66   61  62 1
            67   49  60 2
            68   62  63 2
            69   62  64 1
            70   64  65 2
            71   65  66 1
            72   66  67 1
            73   67  68 2
            74   64  68 1
            75   65  76 1
            76   68  69 1
            77   69  70 2
            78   70  71 1
            79   71  72 2
            80   72  73 1
            81   73  74 2
            82   69  74 1
            83   70  75 1
BRACKET     1    17.2900  -15.8200   17.2900   -7.3500
            1    31.2200   -7.3500   31.2200  -15.8200
            1  2
  ORIGINAL  1    1   2   3   4   7   6   5  10  11  12   8   9  13  16  14  15
            1   17  18  19  20  21  22  24  25  26  27  28  29  30  23
  REPEAT    1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  68  69  70  71  72  73  74  75  76  77  78
///
ENTRY       D03572                      Drug
NAME        Cloxyquin (USAN);
            Cloxiquine (INN)
FORMULA     C9H6ClNO
EXACT_MASS  179.0138
MOL_WEIGHT  179.603
EFFICACY    Antibacterial
DBLINKS     CAS: 130-16-5
            PubChem: 17397688
            PDB-CCD: HZQ
            LigandBox: D03572
            NIKKAJI: J2.942D
ATOM        12
            1   C8x C     8.3300  -17.5700
            2   C8x C     8.3300  -18.9700
            3   C8y C     9.5424  -19.6700
            4   C8y C    10.7549  -18.9700
            5   C8y C    10.7549  -17.5700
            6   C8y C     9.5424  -16.8700
            7   C8x C    11.9673  -19.6700
            8   C8x C    13.1797  -18.9700
            9   C8x C    13.1797  -17.5700
            10  N5x N    11.9673  -16.8700
            11  O1a O     9.5424  -15.4702
            12  X   Cl    9.5424  -21.0698
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    3  12 1
///
ENTRY       D03573                      Drug
NAME        Coal tar (USP);
            AquaTar (TN)
EFFICACY    Anti-inflammatory (topical)
COMMENT     Anti-eczematic
DBLINKS     CAS: 8007-45-2
            PubChem: 17397689
            NIKKAJI: J1.302A
///
ENTRY       D03574                      Drug
NAME        Cobaltous chloride Co 57 (USAN);
            Cobatope-57 (TN)
FORMULA     CoCl2
EXACT_MASS  126.874
MOL_WEIGHT  129.8392
EFFICACY    Radioactive agent
DBLINKS     CAS: 16413-89-1
            PubChem: 17397690
ATOM        3
            1   X   Cl   17.4140  -14.9701
            2   Z   Co   19.0295  -13.8511
            3   X   Cl   20.5237  -14.9701
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D03575                      Drug
NAME        Cobaltous chloride Co 60 (USAN);
            Cobatope-60 (TN)
FORMULA     CoCl2
EXACT_MASS  129.8715
MOL_WEIGHT  129.8392
EFFICACY    Radioactive agent
DBLINKS     CAS: 14543-09-0
            PubChem: 17397691
ATOM        3
            1   X   Cl   15.7500  -14.4200
            2   Z   Co   17.3824  -13.3700
            3   X   Cl   18.9449  -14.4200
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D03576                      Drug
NAME        Coccidioidin
EFFICACY    Diagnostic aid (dermal reactivity indicator)
DBLINKS     CAS: 12622-73-0
            PubChem: 17397692
///
ENTRY       D03577                      Drug
NAME        Cocoa butter (JP18/NF)
EFFICACY    Pharmaceutic aid (suppository base)
DBLINKS     CAS: 8002-31-1
            PubChem: 17397693
///
ENTRY       D03578                      Drug
NAME        Cod liver oil (JP18/USP);
            Cod liver oil (TN)
EFFICACY    Supplement (vitamin A, D)
DBLINKS     CAS: 8001-69-2
            PubChem: 17397694
///
ENTRY       D03579                      Drug
NAME        Codeine polistirex (USAN)
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: R05DA04
            Chemical structure group: DG01076
            Product (DG01076): D02101<JP> D03580<US>
            Product (mixture): D12313<US>
EFFICACY    Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 47205863
///
ENTRY       D03580                      Drug
NAME        Codeine sulfate (USP);
            Codeine sulfate trihydrate;
            Codeine sulfate (TN)
FORMULA     (C18H21NO3)2. H2SO4. 3H2O
EXACT_MASS  750.3034
MOL_WEIGHT  750.8528
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: R05DA04
            Chemical structure group: DG01076
            Product (DG01076): D02101<JP> D03580<US>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 6854-40-6
            PubChem: 47205864
            LigandBox: D03580
ATOM        52
            1   O0  O    29.9570  -18.1983
            2   C1z C    18.8310  -16.9590
            3   C8y C    18.8310  -15.6336
            4   C1y C    20.0168  -17.6566
            5   C1y C    17.7147  -17.5868
            6   C1x C    20.0168  -16.3312
            7   C8y C    17.7147  -15.0057
            8   C8y C    20.0168  -15.0057
            9   C1y C    21.1330  -16.9590
            10  C2x C    20.0168  -18.9123
            11  O2x O    16.3893  -16.2614
            12  C1y C    17.7147  -18.9123
            13  C1x C    22.2491  -16.3312
            14  C8y C    17.7147  -13.6802
            15  C1x C    21.1330  -15.7033
            16  C8x C    20.0168  -13.6802
            17  N1y N    22.2491  -17.6566
            18  C2x C    18.8310  -19.6099
            19  O1a O    16.5985  -19.6099
            20  C8x C    18.9007  -13.0524
            21  O2a O    16.5985  -13.0524
            22  C1a C    15.4127  -13.6802
            23  C1a C    23.6491  -17.6566
            24  S4a S    28.9520  -14.8100
            25  O1d O    28.9520  -13.4100
            26  O1d O    28.9520  -16.2100
            27  O1d O    27.5519  -14.8100
            28  O1d O    30.3519  -14.8100
            29  O0  O    29.9570  -18.1983
            30  O0  O    29.9570  -18.1983
            31  C1z C    18.8310  -16.9590
            32  C8y C    18.8310  -15.6336
            33  C8y C    17.7147  -15.0057
            34  C8y C    17.7147  -13.6802
            35  C8x C    18.9007  -13.0524
            36  C8x C    20.0168  -13.6802
            37  C8y C    20.0168  -15.0057
            38  C1x C    21.1330  -15.7033
            39  C1y C    21.1330  -16.9590
            40  C1y C    20.0168  -17.6566
            41  C2x C    20.0168  -18.9123
            42  C2x C    18.8310  -19.6099
            43  C1y C    17.7147  -18.9123
            44  C1y C    17.7147  -17.5868
            45  O2x O    16.3893  -16.2614
            46  O1a O    16.5985  -19.6099
            47  N1y N    22.2491  -17.6566
            48  C1x C    22.2491  -16.3312
            49  C1x C    20.0168  -16.3312
            50  C1a C    23.6491  -17.6566
            51  O2a O    16.5985  -13.0524
            52  C1a C    15.4127  -13.6802
BOND        56
            1    24  25 2
            2    24  26 2
            3    24  27 1
            4    24  28 1
            5     2   3 1
            6     2   4 1
            7     2   5 1
            8     2   6 1 #Up
            9     3   7 2
            10    3   8 1
            11    4   9 1
            12    4  10 1
            13    5  11 1 #Down
            14    5  12 1
            15    6  13 1
            16    7  14 1
            17    8  15 1
            18    8  16 2
            19    9  17 1 #Up
            20   10  18 2
            21   12  19 1 #Down
            22   14  20 2
            23   14  21 1
            24   21  22 1
            25    7  11 1
            26    9  15 1
            27   12  18 1
            28   13  17 1
            29   16  20 1
            30   17  23 1
            31   31  32 1
            32   31  40 1
            33   31  44 1
            34   31  49 1 #Up
            35   32  33 2
            36   32  37 1
            37   40  39 1
            38   40  41 1
            39   44  45 1 #Down
            40   44  43 1
            41   49  48 1
            42   33  34 1
            43   37  38 1
            44   37  36 2
            45   39  47 1 #Up
            46   41  42 2
            47   43  46 1 #Down
            48   34  35 2
            49   34  51 1
            50   51  52 1
            51   33  45 1
            52   39  38 1
            53   43  42 1
            54   48  47 1
            55   36  35 1
            56   47  50 1
BRACKET     1    27.7200  -18.9700   27.7200  -17.2900
            1    30.5200  -17.2900   30.5200  -18.9700
            1  3
  ORIGINAL  1    1
  REPEAT    1   30  31
            2    13.4400  -20.3000   13.4400  -12.0400
            2    25.0600  -12.0400   25.0600  -20.3000
            2  2
  ORIGINAL  2    2   3   7  14  20  16   8  15   9   4  10  18  12   5  11  19
            2   23  17  13   6  24  21  22
  REPEAT    2   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            2   48  49  50  51  52  53  54
///
ENTRY       D03581                      Drug
NAME        Codoxime (USAN/INN)
FORMULA     C20H24N2O5
EXACT_MASS  372.1685
MOL_WEIGHT  372.415
EFFICACY    Antitussive
DBLINKS     CAS: 7125-76-0
            PubChem: 17397695
            LigandBox: D03581
            NIKKAJI: J9.646F
ATOM        27
            1   C1z C    19.8168  -16.8414
            2   C8y C    19.8168  -15.5189
            3   C1y C    21.0000  -17.5374
            4   C1y C    18.7031  -17.4679
            5   C1x C    21.0000  -16.2150
            6   C8y C    18.7031  -14.8926
            7   C8y C    21.0000  -14.8926
            8   C1y C    22.1137  -16.8414
            9   C1x C    21.0000  -18.7903
            10  O2x O    17.3807  -16.1454
            11  C2y C    18.7031  -18.7903
            12  C1x C    23.2273  -16.2150
            13  C8y C    18.7031  -13.5701
            14  C1x C    22.1137  -15.5886
            15  C8x C    21.0000  -13.5701
            16  N1y N    23.2273  -17.5374
            17  C1x C    19.8168  -19.4863
            18  C8x C    19.8863  -12.9437
            19  O2a O    17.5896  -12.9437
            20  C1a C    16.4063  -13.5701
            21  O2a O    16.2829  -18.7903
            22  N2b N    17.4930  -19.4890
            23  C1b C    15.0637  -19.4942
            24  C6a C    13.8717  -18.8057
            25  O6a O    12.6860  -19.4902
            26  O6a O    13.8716  -17.3998
            27  C1a C    24.6263  -17.5374
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   13  18 2
            18   13  19 1
            19   19  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  18 1
            25   21  22 1
            26   11  22 2
            27   21  23 1
            28   23  24 1
            29   24  25 1
            30   24  26 2
            31   16  27 1
///
ENTRY       D03582                      Drug
NAME        Colesevelam hydrochloride (USAN);
            Welchol (TN);
            Cholestagel (TN)
FORMULA     (C3H7N)m. (C3H5ClO)n. (C12H27ClN2)o. (C13H27N)p. xHCl
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      ATC code: C10AC04
            Chemical structure group: DG00361
            Product (DG00361): D03582<US>
EFFICACY    Antidiabetic, Antihyperlipidemic, Bile acid sequestrant
  DISEASE   Primary hyperlipidemia [DS:H01635]
            Type 2 diabetes mellitus [DS:H00409]
COMMENT     bile acid-binding resin
TARGET      Bile acid [CPD:C01558]
DBLINKS     CAS: 182815-44-7
            PubChem: 17397696
            ChEBI: 59599
///
ENTRY       D03583                      Drug
NAME        Colestolone (USAN/INN)
FORMULA     C27H44O2
EXACT_MASS  400.3341
MOL_WEIGHT  400.6371
EFFICACY    Antihyperlipidemic
COMMENT     Hypolipidemic
DBLINKS     CAS: 50673-97-7
            PubChem: 17397697
            LigandBox: D03583
            NIKKAJI: J143.663E
ATOM        29
            1   C2y C    22.3292  -19.3944
            2   C2y C    21.1601  -20.0691
            3   C1z C    22.3292  -18.0451
            4   C5x C    24.6671  -19.3944
            5   C1y C    19.9970  -19.3944
            6   C1x C    21.1543  -21.4184
            7   C1y C    23.5098  -17.3705
            8   C1x C    21.1601  -17.3705
            9   C1a C    22.3232  -16.6959
            10  C1x C    24.6671  -18.0451
            11  C1z C    18.8164  -20.0691
            12  C1x C    19.9970  -18.0451
            13  C1x C    19.9970  -22.0931
            14  C1c C    23.5098  -16.0213
            15  C1y C    18.8164  -21.4184
            16  C1x C    17.6533  -19.3944
            17  C1a C    18.8047  -18.7198
            18  C1b C    24.7021  -15.3349
            19  C1a C    22.3116  -15.3293
            20  C1x C    17.6533  -22.0931
            21  C1x C    16.4842  -20.0691
            22  C1b C    25.8943  -16.0269
            23  C1y C    16.4842  -21.4184
            24  C1b C    27.0866  -15.3349
            25  O1a O    15.3036  -22.0931
            26  C1c C    28.2846  -16.0269
            27  C1a C    29.4769  -15.3407
            28  C1a C    28.2788  -17.6842
            29  O5x O    25.6411  -20.3687
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
            32    4  29 2
///
ENTRY       D03584                      Drug
NAME        Colforsin (USAN/INN)
FORMULA     C22H34O7
EXACT_MASS  410.2305
MOL_WEIGHT  410.5012
CLASS       Cardiovascular agent
             DG01499  Adenylate cyclase activator
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C09076
            Chemical structure group: DG02877
            Product (DG02877): D01697<JP>
EFFICACY    Antiglaucoma
TARGET      ADCY [HSA:107 108 109 196883 111 112 113 114 115 55811] [KO:K08041 K08042 K08043 K08044 K08045 K08046 K08047 K08048 K08049 K11265]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 66575-29-9
            PubChem: 17397698
            ChEBI: 42471
            PDB-CCD: FOK
            LigandBox: D03584
            NIKKAJI: J22.273I
ATOM        29
            1   C1x C    20.4569  -14.2084
            2   C1x C    20.4569  -15.7398
            3   C1z C    21.6068  -16.4019
            4   C1y C    21.6068  -13.5461
            5   C1z C    22.7497  -14.2084
            6   C1y C    22.7440  -15.7398
            7   C1y C    23.8882  -16.4067
            8   C1y C    25.0378  -15.7497
            9   C1z C    23.8994  -13.5508
            10  C1z C    25.0378  -14.2207
            11  O2x O    26.1873  -13.5696
            12  C1z C    26.1983  -11.5217
            13  C1x C    25.0597  -10.8518
            14  C5x C    23.8404  -11.5030
            15  C2b C    27.3398  -10.8590
            16  C2a C    28.4837  -11.5147
            17  O1a O    23.8824  -17.7312
            18  O7a O    26.1835  -16.4141
            19  C1a C    25.0256  -12.8905
            20  C1a C    22.7378  -12.8840
            21  O1a O    21.5940  -12.2216
            22  O1a O    23.8855  -14.8703
            23  O5x O    22.6879  -10.8390
            24  C1a C    21.6113  -18.0761
            25  C1a C    20.4502  -17.0575
            26  C7a C    27.3319  -15.7545
            27  O6a O    27.3348  -14.4300
            28  C1a C    28.4538  -16.3849
            29  C1a C    26.1983   -9.9117
BOND        31
            1     7   8 1
            2     7  17 1 #Up
            3     8  10 1
            4     8  18 1 #Up
            5     9   5 1
            6    10  19 1 #Up
            7     3   6 1
            8     5  20 1 #Up
            9     5   4 1
            10    4  21 1 #Down
            11    4   1 1
            12    9  22 1 #Down
            13   14  23 2
            14    1   2 1
            15    3  24 1
            16    9  10 1
            17    3  25 1
            18   10  11 1
            19   11  12 1
            20   12  13 1
            21   13  14 1
            22   14   9 1
            23   18  26 1
            24   26  28 1
            25    2   3 1
            26   26  27 2
            27   12  15 1
            28    5   6 1
            29   15  16 2
            30    6   7 1
            31   12  29 1 #Up
///
ENTRY       D03585                      Drug
NAME        Colfosceril palmitate (USAN/INN)
FORMULA     C40H80NO8P
EXACT_MASS  733.5622
MOL_WEIGHT  734.0389
REMARK      ATC code: R07AA01
EFFICACY    Pulmonary surfactant
COMMENT     Component of Exosurf neonatal (TN)
DBLINKS     CAS: 63-89-8
            PubChem: 47205865
            PDB-CCD: PCF
            LigandBox: D03585
            NIKKAJI: J388.269A
ATOM        50
            1   O2b O    25.5494  -21.6241
            2   P1b P    24.3999  -22.3005
            3   O2b O    23.2503  -21.6241
            4   O1c O    24.3999  -20.9480 #-
            5   O1c O    24.3999  -23.6528
            6   C1b C    22.0332  -22.3005
            7   C1b C    20.8837  -21.6241
            8   N1d N    19.7341  -22.3005 #+
            9   C1a C    18.5625  -22.9769
            10  C1a C    20.4088  -23.4579
            11  C1a C    19.0462  -21.1203
            12  C1b C    26.7705  -22.3158
            13  C1c C    27.9482  -21.6228
            14  C1b C    29.1556  -22.3067
            15  O7a O    27.9367  -20.2300
            16  C7a C    29.1383  -19.5229
            17  C1b C    30.3456  -20.2068
            18  C1b C    31.5670  -19.4876
            19  O6a O    29.1267  -18.1300
            20  C1b C    32.7757  -20.1715
            21  C1b C    33.9752  -19.4648
            22  C1b C    35.1725  -20.1423
            23  C1b C    36.3469  -19.4505
            24  C1b C    37.5565  -20.1350
            25  C1b C    38.7761  -19.4163
            26  C1b C    39.9863  -20.1005
            27  C1b C    41.1847  -19.3939
            28  C1b C    42.3830  -20.0714
            29  C1b C    43.5564  -19.3797
            30  C1b C    44.7670  -20.0642
            31  C1b C    45.9856  -19.3455
            32  C1a C    47.1968  -20.0297
            33  O7a O    30.3769  -21.5876
            34  C7a C    31.5857  -22.2715
            35  C1b C    32.7852  -21.5648
            36  O6a O    31.5977  -23.6597
            37  C1b C    33.9825  -22.2423
            38  C1b C    35.1569  -21.5505
            39  C1b C    36.3665  -22.2351
            40  C1b C    37.5861  -21.5163
            41  C1b C    38.7963  -22.2005
            42  C1b C    39.9947  -21.4939
            43  C1b C    41.1930  -22.1714
            44  C1b C    42.3664  -21.4797
            45  C1b C    43.5770  -22.1642
            46  C1b C    44.7956  -21.4455
            47  C1b C    46.0068  -22.1297
            48  C1b C    47.2043  -21.4232
            49  C1b C    48.4034  -22.1007
            50  C1a C    49.5760  -21.4090
BOND        49
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   16  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   14  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
///
ENTRY       D03586                      Drug
NAME        Pyroxylin (JP18/USP/INN)
EFFICACY    Pharmaceutic aid (liquid adhesive bandage)
COMMENT     Component of Collodion [DR:D06441]
DBLINKS     CAS: 9004-70-0
            PubChem: 17397699
            NIKKAJI: J1.308K
///
ENTRY       D03587                      Drug
NAME        Colterol mesylate (USAN)
FORMULA     C12H19NO3. CH4SO3
EXACT_MASS  321.1246
MOL_WEIGHT  321.3898
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 17605-73-1
            PubChem: 47205866
            LigandBox: D03587
            NIKKAJI: J365.038C
ATOM        21
            1   C8x C     2.9400   -5.8100
            2   C8y C     2.9400   -4.4100
            3   C8y C     4.1300   -3.7100
            4   C8x C     5.3900   -4.4100
            5   C8y C     5.3900   -5.8100
            6   C8x C     4.1300   -6.5100
            7   O1a O     1.7500   -3.7100
            8   C1c C     6.5800   -6.5100
            9   O1a O     4.1300   -2.3100
            10  C1b C     7.7700   -5.8100
            11  N1b N     8.9600   -6.5100
            12  O1a O     6.5800   -7.9100
            13  C1d C    10.1500   -5.8100
            14  C1a C    11.3400   -6.5100
            15  C1a C    10.1500   -4.4100
            16  C1a C    11.3653   -5.1149
            17  O1d O    17.5091   -3.8863
            18  S4a S    17.5091   -5.2833
            19  C1a C    16.1122   -5.2833
            20  O1d O    18.9061   -5.2833
            21  O1d O    17.5091   -6.6802
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11   10  11 1
            12    8  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   18  21 2
///
ENTRY       D03588                      Drug
NAME        Conorphone hydrochloride (USAN)
FORMULA     C23H29NO3. HCl
EXACT_MASS  403.1914
MOL_WEIGHT  403.9422
EFFICACY    Analgesic
DBLINKS     CAS: 70865-14-4
            PubChem: 17397700
            LigandBox: D03588
ATOM        28
            1   C1z C    10.6400  -13.5100
            2   C8y C    10.6400  -12.1800
            3   C1y C    11.7600  -14.1400
            4   C1y C     9.4500  -14.1400
            5   C1x C    11.5500  -12.6000
            6   C8y C     9.5200  -11.5500
            7   C8y C    11.7600  -11.5500
            8   C1y C    12.8800  -13.5100
            9   C1y C    11.7600  -15.4700
            10  O2x O     8.1900  -12.8100
            11  C5x C     9.4500  -15.4700
            12  C1x C    14.0000  -12.6000
            13  C8y C     9.5200  -10.2200
            14  C1x C    12.8800  -12.1800
            15  C8x C    11.7600  -10.2900
            16  N1y N    14.0000  -14.2100
            17  C1x C    10.6400  -16.1000
            18  C8x C    10.6400   -9.5900
            19  O2a O     8.4000   -9.5900
            20  O5x O     8.3300  -16.1000
            21  C1b C    12.9500  -16.1700
            22  C1a C     7.2100  -10.2900
            23  C1b C    15.4000  -14.2100
            24  C1a C    14.1400  -15.4700
            25  C1y C    16.1000  -12.9500
            26  C1x C    17.3347  -12.2901
            27  C1x C    16.1564  -11.5705
            28  X   Cl   18.9000  -14.1400
BOND        32
            1     4  10 1 #Down
            2     4  11 1
            3     5  12 1
            4     6  13 2
            5     7  14 1
            6     7  15 1
            7     8  16 1 #Up
            8     9  17 1
            9    13  18 1
            10   13  19 1
            11    6  10 1
            12    8  14 1
            13   11  17 1
            14   12  16 1
            15   15  18 2
            16   11  20 2 #Down
            17    1   2 1
            18    1   3 1
            19    1   4 1
            20    1   5 1 #Up
            21    2   6 1
            22    2   7 2
            23    3   8 1
            24    3   9 1
            25    9  21 1 #Up
            26   19  22 1
            27   16  23 1
            28   21  24 1
            29   23  25 1
            30   25  26 1
            31   26  27 1
            32   27  25 1
///
ENTRY       D03589                      Drug
NAME        Cormethasone acetate (USAN)
FORMULA     C24H29F3O6
EXACT_MASS  470.1916
MOL_WEIGHT  470.4787
EFFICACY    Anti-inflammatory (topical)
DBLINKS     CAS: 35135-67-2
            PubChem: 17397701
            ChEBI: 188569
            LigandBox: D03589
            NIKKAJI: J17.436J
ATOM        33
            1   C2x C    17.9256  -15.0148
            2   C5x C    17.9256  -16.3784
            3   C2x C    19.1065  -17.0602
            4   C2y C    20.2875  -16.3784
            5   C1z C    20.2875  -15.0148
            6   C2x C    19.1065  -14.3329
            7   C1z C    21.4684  -17.0602
            8   C1x C    22.6493  -16.3784
            9   C1y C    22.6493  -15.0148
            10  C1z C    21.4684  -14.3329
            11  C1y C    23.8304  -14.3329
            12  C1z C    23.8304  -12.9693
            13  C1x C    22.6493  -12.2874
            14  C1y C    21.4684  -12.9693
            15  C1x C    26.1923  -14.3329
            16  C1y C    26.1923  -12.9693
            17  C1z C    25.0113  -12.2874
            18  C1a C    20.2875  -13.6511
            19  C1a C    23.8304  -11.6056
            20  C5a C    25.0113  -10.5829
            21  O5x O    16.7446  -17.0602
            22  O1a O    20.2894  -12.2886
            23  C1b C    26.1963   -9.8988
            24  O5a O    23.8343   -9.9033
            25  X   F    21.4684  -15.6966
            26  O1a O    26.1923  -11.6056
            27  O7a O    27.3627  -10.5723
            28  C7a C    28.5182   -9.9052
            29  C1a C    29.6791  -10.5756
            30  O6a O    28.5184   -8.5375
            31  X   F    20.4785  -18.0501
            32  X   F    22.4584  -18.0501
            33  C1a C    27.5923  -12.9693
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 1 #Up
            26   20  23 1
            27   20  24 2
            28   10  25 1 #Down
            29   17  26 1 #Down
            30   23  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34    7  31 1
            35    7  32 1
            36   16  33 1 #Down
///
ENTRY       D03590            Crude     Drug
NAME        Corn oil (JP18/NF)
SOURCE      Zea mays [TAX:4577]
EFFICACY    Pharmaceutic aid (solvent)
COMMENT     Zea mays (Gramineae) germ oil
DBLINKS     CAS: 8001-30-7
            PubChem: 17397702
///
ENTRY       D03591                      Drug
NAME        Corticorelin acetate (USAN);
            Xerecept (TN)
FORMULA     C208H344N60O63S2
EXACT_MASS  4754.5
MOL_WEIGHT  4757.4512
SEQUENCE    SEEPPISLDL TFHLLREVLE MARAEQLAQQ AHSNRKLMEI I-NH2
  TYPE      Peptide
REMARK      ATC code: V04CD04
            Chemical structure group: DG01167
            Product (DG01167): D03905<JP> D03592<US>
EFFICACY    Antiedemic, Corticotropin releasing hormone receptor agonist
COMMENT     corticotropin-releasing hormone (CRH)
            Treatment of symptoms associated with peritumoral edema in brain tumor patients
TARGET      CRHR [HSA:1394 1395] [KO:K04578 K04579]
DBLINKS     CAS: 86784-80-7
            PubChem: 17397703
            NIKKAJI: J356.746J
///
ENTRY       D03592                      Drug
NAME        Corticorelin ovine triflutate (USAN);
            Acthrel (TN)
FORMULA     C205H339N59O63S. (C2HF3O2)x
SEQUENCE    SQEPPISLDL TFHLLREVLE MTKADQLAQQ AHSNRKLLDI A-NH2
  TYPE      Peptide
REMARK      ATC code: V04CD04
            Chemical structure group: DG01167
            Product (DG01167): D03905<JP> D03592<US>
EFFICACY    Diagnostic aid (adrenocortical insufficiency, Cushing's syndrome), Corticotropin releasing hormone receptor agonist
TARGET      CRHR [HSA:1394 1395] [KO:K04578 K04579]
DBLINKS     CAS: 121249-14-7
            PubChem: 17397704
///
ENTRY       D03593                      Drug
NAME        Corticotropin zinc hydroxide;
            Corticotropin-Zinc (TN)
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      ATC code: H01AA01
            Chemical structure group: DG00492
            Product (DG00492): D00146<US>
EFFICACY    Diagnostic (adrenocortical insufficiency), Melanocortin receptor 2 agonist
COMMENT     Glucocorticoid
            Adrenocorticotropic hormone (ACTH)
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 9050-75-3
            PubChem: 17397705
///
ENTRY       D03594                      Drug
NAME        Cortivazol (USAN)
FORMULA     C32H38N2O5
EXACT_MASS  530.2781
MOL_WEIGHT  530.6545
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: H02AB17
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1110-40-3
            PubChem: 17397706
            LigandBox: D03594
            NIKKAJI: J34.127D
ATOM        39
            1   C8y C    23.9400  -14.8400
            2   C8y C    23.9400  -16.2400
            3   C2x C    25.1300  -16.9400
            4   C2y C    26.3200  -16.2400
            5   C1z C    26.3200  -14.8400
            6   C1x C    25.1300  -14.2100
            7   C2y C    27.5100  -16.9400
            8   C2x C    28.7000  -16.2400
            9   C1y C    28.7000  -14.8400
            10  C1y C    27.5100  -14.2100
            11  C1y C    29.8200  -14.2100
            12  C1z C    29.8200  -12.8100
            13  C1x C    28.7000  -12.1800
            14  C1y C    27.5100  -12.8100
            15  C1x C    32.2000  -14.2100
            16  C1y C    32.2000  -12.8100
            17  C1z C    31.0100  -12.1800
            18  C1a C    26.3200  -13.5100
            19  C1a C    29.8200  -11.4800
            20  C5a C    31.0100  -10.4300
            21  O1a O    26.3200  -12.1800
            22  C1b C    32.2000   -9.7300
            23  O5a O    29.8200   -9.7300
            24  O1a O    32.2000  -11.4800
            25  O7a O    33.3900  -10.4300
            26  C7a C    34.5100   -9.8000
            27  C1a C    35.7000  -10.4300
            28  O6a O    34.5100   -8.4000
            29  C1a C    33.6000  -12.8100
            30  C1a C    27.5100  -18.3400
            31  C8x C    22.7500  -14.1400
            32  N5x N    21.4900  -14.8400
            33  N4y N    21.4900  -16.2400
            34  C8y C    20.5100  -17.2200
            35  C8x C    19.1800  -16.8700
            36  C8x C    18.1300  -17.8500
            37  C8x C    18.5500  -19.2500
            38  C8x C    19.8800  -19.6000
            39  C8x C    20.8600  -18.6200
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   14  21 1 #Up
            25   20  22 1
            26   20  23 2
            27   17  24 1 #Down
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
            32   16  29 1 #Down
            33    7  30 1
            34    1  31 1
            35   31  32 2
            36   32  33 1
            37    2  33 1
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
///
ENTRY       D03595                      Drug
NAME        Cortodoxone (USAN)
FORMULA     C21H30O4
EXACT_MASS  346.2144
MOL_WEIGHT  346.4605
REMARK      Same as: C05488
EFFICACY    Anti-inflammatory, Antirheumatic
DBLINKS     CAS: 152-58-9
            PubChem: 17397707
            ChEBI: 28324
            LigandBox: D03595
            NIKKAJI: J5.867J
ATOM        25
            1   C1y C    24.9786  -14.0059
            2   C1y C    23.7709  -14.7118
            3   C1z C    24.9786  -12.6290
            4   C1x C    27.3765  -14.0176
            5   C1y C    22.5806  -14.0293
            6   C1x C    23.7825  -16.0947
            7   C1z C    26.1804  -11.9405
            8   C1x C    23.7650  -11.9464
            9   C1a C    24.9727  -11.2754
            10  C1x C    27.3765  -12.6407
            11  C1z C    21.3962  -14.7235
            12  C1x C    22.6391  -12.6407
            13  C1x C    22.5922  -16.7714
            14  C5a C    26.1804  -10.5929
            15  O1a O    27.1198  -11.4563
            16  C2y C    21.3962  -16.0887
            17  C1x C    20.2177  -14.0467
            18  C1a C    21.3845  -13.3699
            19  C1b C    27.3590   -9.9161
            20  O5a O    25.0136   -9.9044
            21  C2x C    20.2177  -16.7714
            22  C1x C    19.0450  -14.7235
            23  O1a O    28.5726  -10.6220
            24  C5x C    19.0450  -16.0887
            25  O5x O    17.8723  -16.7539
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  16 1
            28   22  24 1
///
ENTRY       D03596                      Drug
NAME        Cotinine fumarate (USAN)
FORMULA     (C10H12N2O)2. C4H4O4
EXACT_MASS  468.2009
MOL_WEIGHT  468.5023
EFFICACY    Antidepressant
DBLINKS     CAS: 5695-98-7
            PubChem: 47205867
            LigandBox: D03596
            NIKKAJI: J252.785E
ATOM        34
            1   C1y C    18.5487  -12.4554
            2   N1y N    19.8683  -12.9060
            3   C5x C    20.7047  -11.7897
            4   C1x C    19.9016  -10.6493
            5   C1x C    18.5688  -11.0608
            6   C8x C    14.8793  -13.1690
            7   C8x C    14.8793  -14.5741
            8   N5x N    16.0961  -15.2767
            9   C8x C    17.3131  -14.5741
            10  C8y C    17.3131  -13.1690
            11  C8x C    16.0961  -12.4664
            12  O5x O    22.1329  -11.7408
            13  C1a C    20.2829  -14.2487
            14  C6a C    26.8352  -12.8515
            15  C2b C    28.0381  -13.5488
            16  O6a O    25.6323  -13.5488
            17  O6a O    26.8352  -11.4627
            18  C2b C    29.2467  -12.8515
            19  C6a C    30.4496  -13.5488
            20  O6a O    31.6524  -12.8515
            21  O6a O    30.4496  -14.9376
            22  C1y C    18.5487  -12.4554
            23  N1y N    19.8683  -12.9060
            24  C5x C    20.7047  -11.7897
            25  C1x C    19.9016  -10.6493
            26  C1x C    18.5688  -11.0608
            27  O5x O    22.1329  -11.7408
            28  C1a C    20.2829  -14.2487
            29  C8y C    17.3131  -13.1690
            30  C8x C    17.3131  -14.5741
            31  N5x N    16.0961  -15.2767
            32  C8x C    14.8793  -14.5741
            33  C8x C    14.8793  -13.1690
            34  C8x C    16.0961  -12.4664
BOND        35
            1    14  15 1
            2    14  16 1
            3    14  17 2
            4    15  18 2
            5    18  19 1
            6    19  20 1
            7    19  21 2
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    1   5 1
            13    6   7 2
            14    7   8 1
            15    8   9 2
            16    9  10 1
            17   10  11 2
            18    6  11 1
            19    1  10 1 #Down
            20    3  12 2
            21    2  13 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   22  26 1
            27   33  32 2
            28   32  31 1
            29   31  30 2
            30   30  29 1
            31   29  34 2
            32   33  34 1
            33   22  29 1 #Down
            34   24  27 2
            35   23  28 1
BRACKET     1    14.1400  -16.3100   14.1400  -10.3600
            1    22.9600  -10.3600   22.9600  -16.3100
            1  2
  ORIGINAL  1    1   2   3   4   5  12  13  10   9   8   7   6  11
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34
///
ENTRY       D03597                      Drug
NAME        Cotton, purified (USP)
EFFICACY    Surgical aid
DBLINKS     PubChem: 47205868
///
ENTRY       D03598            Crude     Drug
NAME        Cottonseed oil (NF)
SOURCE      Gossypium arboreum [TAX:29729]
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 8001-29-4
            PubChem: 17397708
///
ENTRY       D03599                      Drug
NAME        Coumermycin sodium (USAN)
FORMULA     C55H59N5O20. Na
EXACT_MASS  1132.3651
MOL_WEIGHT  1133.0682
REMARK      Chemical structure group: DG01443
EFFICACY    Antibacterial
COMMENT     Coumermycin : sodium salt = 5:7
            Formula: C55H57.6N5O20. Na1.4
TARGET      DNA gyrase [KO:K02469 K02470]
DBLINKS     CAS: 4575-42-2
            PubChem: 17397709
            LigandBox: D03599
ATOM        81
            1   C8y C    25.6587  -18.4055
            2   C8y C    25.6587  -19.7762
            3   C8x C    26.8239  -20.4616
            4   C8x C    28.0576  -19.7762
            5   C8y C    28.0576  -18.4055
            6   C8y C    26.8239  -17.7201
            7   O7x O    24.4936  -17.7201
            8   C8y C    23.2599  -18.4055
            9   C8y C    23.2599  -19.7762
            10  C8y C    24.4936  -20.4616
            11  O1a O    24.4936  -21.8324
            12  O6a O    22.0948  -17.7201
            13  C1a C    26.8239  -16.3493
            14  O2a O    29.2227  -17.7201
            15  N1b N    22.0948  -20.4616
            16  C5a C    20.9296  -19.7762
            17  C8y C    19.7645  -20.4616
            18  O5a O    20.9296  -18.4055
            19  C8y C    18.6678  -19.6392
            20  C8y C    17.5026  -20.4616
            21  C8x C    17.9138  -21.7638
            22  N4x N    19.2847  -21.7638
            23  C1a C    18.6678  -18.2684
            24  C5a C    16.3375  -19.7762
            25  N1b N    15.1723  -20.4616
            26  C8y C    13.9386  -19.7762
            27  C8y C    12.7735  -20.4616
            28  O5a O    16.3375  -18.4055
            29  C8y C    13.9386  -18.4055
            30  O7x O    12.7735  -17.7201
            31  C8y C    11.6083  -18.4055
            32  C8y C    11.6083  -19.7762
            33  O6a O    15.1038  -17.7201
            34  O1a O    12.7735  -21.8324
            35  C8y C    10.3747  -17.7201
            36  C8y C     9.2095  -18.4055
            37  C8x C     9.2095  -19.7762
            38  C8x C    10.3747  -20.4616
            39  C1a C    10.3747  -16.3493
            40  O2a O     8.0444  -17.7201
            41  C1y C     8.0444  -15.3898
            42  C1y C     9.2314  -14.7044
            43  C1y C     9.2314  -13.3337
            44  C1y C     8.0444  -12.6483
            45  C1z C     6.8573  -13.3337
            46  O2x O     6.8573  -14.7044
            47  O2a O     8.0444  -11.2775
            48  C1a C     5.6868  -12.6577
            49  C1a C     5.6701  -14.0190
            50  C1a C     6.8573  -10.5922
            51  C1y C    29.2227  -15.3213
            52  O2x O    30.4098  -14.7044
            53  C1z C    30.4098  -13.3337
            54  C1y C    29.2227  -12.6483
            55  C1y C    28.0356  -13.3337
            56  C1y C    28.0356  -14.7044
            57  C1a C    31.5803  -12.6577
            58  C1a C    31.5804  -14.0096
            59  O2a O    29.2227  -11.2775
            60  C1a C    30.4098  -10.5922
            61  O1a O    10.4186  -15.3898
            62  O6a O    12.0169  -14.7044
            63  C7a C    12.0169  -13.3337
            64  O7a O    10.6242  -12.6483
            65  O7a O    26.6429  -12.6483
            66  C7a C    25.2501  -13.3337
            67  O6a O    25.2501  -14.7044
            68  O1a O    26.8485  -15.3898
            69  C8y C    13.2061  -12.6471
            70  C8y C    24.0610  -12.6471
            71  C8x C    13.2061  -11.2764
            72  C8x C    24.0610  -11.2764
            73  N4x N    14.5098  -13.0708
            74  C8y C    15.3155  -11.9617
            75  C8x C    14.5098  -10.8528
            76  C8x C    22.7574  -10.8528
            77  C8y C    21.9517  -11.9617
            78  N4x N    22.7574  -13.0707
            79  C1a C    16.6802  -11.9617
            80  C1a C    20.5869  -11.9617
            81  Z   Na   31.0100  -19.3200
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    8  12 2
            14    6  13 1
            15    5  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   24  28 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   29  33 2
            37   27  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 2
            43   35  39 1
            44   36  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   44  47 1 #Down
            53   45  48 1
            54   45  49 1
            55   47  50 1
            56   51  14 1 #Down
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   53  57 1
            64   53  58 1
            65   54  59 1 #Down
            66   59  60 1
            67   42  61 1 #Up
            68   62  63 2
            69   63  64 1
            70   43  64 1 #Up
            71   55  65 1 #Up
            72   65  66 1
            73   66  67 2
            74   56  68 1 #Up
            75   63  69 1
            76   66  70 1
            77   69  71 2
            78   70  72 2
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   71  75 1
            83   72  76 1
            84   76  77 2
            85   77  78 1
            86   70  78 1
            87   74  79 1
            88   77  80 1
///
ENTRY       D03600                      Drug
NAME        Creatinine (NF)
FORMULA     C4H7N3O
EXACT_MASS  113.0589
MOL_WEIGHT  113.1179
REMARK      Same as: C00791
EFFICACY    Diagnostic, Pharmaceutic aid (bulking agent)
COMMENT     Bulking agent for freeze drying
DBLINKS     CAS: 60-27-5
            PubChem: 17397710
            ChEBI: 16737
            LigandBox: D03600
            NIKKAJI: J1.397H
ATOM        8
            1   C5x C    21.9772  -20.3664
            2   N1x N    23.3768  -20.3664
            3   C2y C    23.8093  -19.0352
            4   N1y N    22.6770  -18.2126
            5   C1x C    21.5447  -19.0352
            6   O5x O    21.1545  -21.4987
            7   N2a N    25.1286  -18.6066
            8   C1a C    22.6770  -16.7974
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     3   7 2
            8     4   8 1
///
ENTRY       D03601                      Drug
NAME        Crilvastatin (USAN/INN)
FORMULA     C14H23NO3
EXACT_MASS  253.1678
MOL_WEIGHT  253.3373
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
INTERACTION  
DBLINKS     CAS: 120551-59-9
            PubChem: 17397711
            LigandBox: D03601
ATOM        18
            1   C1y C    26.4322  -14.1081
            2   N1x N    27.7323  -14.5837
            3   C5x C    28.5852  -13.4914
            4   C1x C    27.8100  -12.3427
            5   C1x C    26.4780  -12.7251
            6   C1y C    20.3533  -14.8103
            7   C1x C    20.3533  -16.2185
            8   C1z C    21.5728  -16.9226
            9   C1x C    22.7924  -16.2185
            10  C1y C    22.7924  -14.8103
            11  C1x C    21.5728  -14.1062
            12  O7a O    24.0307  -14.0951
            13  C7a C    25.2430  -14.7949
            14  O6a O    25.2434  -16.2181
            15  C1a C    19.1338  -14.1062
            16  O5x O    29.9554  -13.5383
            17  C1a C    20.5828  -17.9125
            18  C1a C    22.5627  -17.9125
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   12  13 1
            13   13  14 2
            14   10  12 1 #Up
            15    6  15 1 #Up
            16    1  13 1 #Down
            17    3  16 2
            18    8  17 1
            19    8  18 1
///
ENTRY       D03602                      Drug
NAME        Crisnatol mesylate (USAN)
FORMULA     C23H23NO2. CH4SO3
EXACT_MASS  441.161
MOL_WEIGHT  441.5399
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
EFFICACY    Antineoplastic
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 96389-69-4
            PubChem: 17397712
            LigandBox: D03602
ATOM        31
            1   C8x C     3.1500   -6.5100
            2   C8x C     3.1500   -7.9100
            3   C8x C     4.3624   -8.6100
            4   C8y C     5.5749   -7.9100
            5   C8y C     5.5749   -6.5100
            6   C8x C     4.3624   -5.8100
            7   C8y C     6.7873   -8.6100
            8   C8x C     7.9997   -7.9100
            9   C8y C     7.9997   -6.5100
            10  C8y C     6.7873   -5.8100
            11  C8y C     9.2122   -5.8100
            12  C8y C     9.2122   -4.4100
            13  C8x C     7.9997   -3.7100
            14  C8x C     6.7873   -4.4100
            15  C8x C    10.4246   -6.5100
            16  C8x C    11.6370   -5.8100
            17  C8x C    11.6370   -4.4100
            18  C8x C    10.4246   -3.7100
            19  C1b C     6.7873  -10.0100
            20  N1b N     8.0018  -10.7112
            21  C1d C     9.1983  -10.0202
            22  C1b C    10.3936   -9.3297
            23  C1b C     9.8866  -11.2127
            24  C1a C     8.4869   -8.7879
            25  O1a O    11.5724  -10.0100
            26  O1a O    11.2699  -11.2126
            27  O1d O    17.7191   -6.7563
            28  S4a S    17.7191   -8.1533
            29  C1a C    16.3222   -8.1533
            30  O1d O    19.1161   -8.1533
            31  O1d O    17.7191   -9.5502
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   12  18 1
            22    7  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   21  23 1
            27   21  24 1
            28   22  25 1
            29   23  26 1
            30   27  28 2
            31   28  29 1
            32   28  30 1
            33   28  31 2
///
ENTRY       D03603                      Drug
NAME        Iothalamate sodium (USP);
            Sodium iotalamate (JP18);
            Conray 400 (TN)
FORMULA     C11H8I3N2O4. Na
EXACT_MASS  635.7516
MOL_WEIGHT  635.8954
REMARK      ATC code: V08AA04
            Chemical structure group: DG01175
            Product (DG01175): D01999<US> D04595<US>
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 1225-20-3
            PubChem: 17397713
            LigandBox: D03603
            NIKKAJI: J7.465I
ATOM        21
            1   C8y C    23.2637  -16.5762
            2   C8y C    23.2709  -17.9762
            3   C8y C    22.0620  -18.6823
            4   C8y C    20.8459  -17.9884
            5   C8y C    20.8390  -16.5884
            6   C8y C    22.0477  -15.8823
            7   X   I    19.6229  -15.8945
            8   X   I    22.0689  -20.0823
            9   X   I    24.4727  -15.8701
            10  C6a C    22.0408  -14.4823
            11  O6a O    20.8247  -13.7885
            12  O6a O    23.2497  -13.7762 #-
            13  C5a C    19.6370  -18.6945
            14  O5a O    19.6441  -20.0945
            15  N1b N    18.4213  -18.0006
            16  C1a C    17.2123  -18.7067
            17  N1b N    24.4867  -18.6701
            18  C5a C    25.6956  -17.9638
            19  C1a C    26.9115  -18.6577
            20  O5a O    25.6885  -16.5640
            21  Z   Na   25.4798  -13.7899 #+
BOND        20
            1     6  10 1
            2     4   5 1
            3    10  11 2
            4     5   6 2
            5    10  12 1
            6     6   1 1
            7     4  13 1
            8    13  14 2
            9     5   7 1
            10   13  15 1
            11    1   2 2
            12   15  16 1
            13    3   8 1
            14    2  17 1
            15    2   3 1
            16   17  18 1
            17    1   9 1
            18   18  19 1
            19    3   4 2
            20   18  20 2
///
ENTRY       D03604                      Drug
NAME        Iodine addition products of the ethylesters of the fatty acids obtained from poppyseed oil;
            Lipiodol ultra fluide (TN)
REMARK      Therapeutic category: 7211 7990
            Product: D03604<JP>
EFFICACY    Diagnostic aid (contrast medium), Pharmaceutic aid (suspending)
DBLINKS     PubChem: 47205869
///
ENTRY       D03605                      Drug
NAME        Crofelemer (USAN);
            Fulyzaq (TN);
            Mytesi (TN)
REMARK      ATC code: A07XA06
            Product: D03605<US>
EFFICACY    Antidiarrheal
COMMENT     For the symptomatic relief of non-infectious diarrhea in adult patients with HIV/AIDS on anti-retroviral therapy
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
            CLCA [HSA:1179 9635 22802] [KO:K05027 K05028 K05030]
DBLINKS     CAS: 148465-45-6
            PubChem: 17397714
///
ENTRY       D03607                      Drug
NAME        Cromitrile sodium (USAN)
FORMULA     C20H14N5O5. Na
EXACT_MASS  427.0893
MOL_WEIGHT  427.3454
EFFICACY    Antiasthmatic
DBLINKS     CAS: 53736-52-0
            PubChem: 47205870
            LigandBox: D03607
ATOM        31
            1   C8x C    25.2100  -15.9766
            2   C8x C    25.2100  -17.3779
            3   C8x C    26.4235  -18.0785
            4   C8y C    27.6371  -17.3779
            5   C8y C    27.6371  -15.9766
            6   C8y C    26.4235  -15.2760
            7   O2x O    28.8505  -18.0785
            8   C8y C    30.0640  -17.3779
            9   C8x C    30.0640  -15.9766
            10  C8y C    28.8505  -15.2760
            11  O5x O    28.8505  -13.8748
            12  C8y C    31.2627  -18.0700
            13  N5x N    31.2687  -19.4737
            14  N5x N    32.6084  -19.9018
            15  N5x N    33.4296  -18.7599
            16  N4x N    32.5973  -17.6261 #-
            17  O2a O    26.4235  -13.8750
            18  C1b C    25.1932  -13.1645
            19  C1c C    23.9882  -13.8602
            20  C1b C    22.8042  -13.1764
            21  O1a O    23.9878  -15.2757
            22  O2a O    21.6095  -13.8662
            23  C8y C    20.4203  -13.1795
            24  C8x C    20.4203  -11.7731
            25  C8x C    19.2069  -11.0725
            26  C8y C    17.9933  -11.7731
            27  C8x C    17.9933  -13.1795
            28  C8x C    19.2069  -13.8801
            29  C3b C    16.7800  -11.0726
            30  N3a N    15.5665  -10.3720
            31  Z   Na   32.3564  -15.9758 #+
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 1
            19    6  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   29  30 3
///
ENTRY       D03608                      Drug
NAME        Croscarmellose sodium (JP18/NF);
            Ac-Di-Sol (TN)
EFFICACY    Pharmaceutic aid (tablet disintegrant)
DBLINKS     CAS: 74811-65-7
            PubChem: 17397716
            NIKKAJI: J2.500.397G
///
ENTRY       D03609                      Drug
NAME        Crospovidone (JP18/NF);
            Kollidon (TN)
FORMULA     (C6H9NO)n
REMARK      ATC code: A07BC03
EFFICACY    Pharmaceutic aid (adsorbent, excipient)
DBLINKS     CAS: 25249-54-1
            PubChem: 17397717
ATOM        10
            1   C1x C    23.8700  -20.1600
            2   C1x C    25.2700  -20.1600
            3   C5x C    25.7026  -18.8285
            4   N1y N    24.5700  -18.0056
            5   C1x C    23.4374  -18.8285
            6   O5x O    27.0222  -18.3997
            7   C1b C    24.5700  -16.5900
            8   Z   *    20.8376  -15.8900
            9   C1a C    25.7824  -15.8900
            10  Z   *    29.0779  -16.5804
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
BRACKET     1    22.5400  -20.6500   22.5400  -15.1900
            1    27.7900  -15.1900   27.7900  -20.6500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9
  REPEAT    1 
///
ENTRY       D03610                      Drug
NAME        Crufomate (USAN/INN)
FORMULA     C12H19ClNO3P
EXACT_MASS  291.0791
MOL_WEIGHT  291.7109
REMARK      Same as: C18972
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 299-86-5
            PubChem: 17397718
            ChEBI: 82111
            LigandBox: D03610
            NIKKAJI: J5.472K
ATOM        18
            1   C8x C    26.0400  -17.6400
            2   C8y C    26.0400  -19.0400
            3   C8x C    27.2300  -19.7400
            4   C8y C    28.4900  -19.0400
            5   C8y C    28.4900  -17.6400
            6   C8x C    27.2300  -16.9400
            7   C1d C    24.8500  -19.7400
            8   O2b O    29.6100  -16.9400
            9   C1a C    23.5900  -19.0400
            10  C1a C    24.8500  -21.1400
            11  C1a C    23.5900  -20.4400
            12  P1b P    31.0100  -16.9400
            13  N1b N    32.4100  -16.9400
            14  O3b O    31.0100  -18.3400
            15  O2b O    31.0100  -15.5400
            16  C1a C    33.1100  -15.7500
            17  C1a C    32.2000  -14.8400
            18  X   Cl   29.6100  -19.7400
BOND        18
            1     2   3 1
            2     3   4 2
            3     5   8 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     2   7 1
            8     1   2 2
            9     7   9 1
            10    7  10 1
            11    7  11 1
            12    8  12 1
            13   12  13 1
            14   12  14 2
            15   12  15 1
            16   13  16 1
            17   15  17 1
            18    4  18 1
///
ENTRY       D03611                      Drug
NAME        Cupric acetate Cu 64 (USAN)
FORMULA     (C2H3O2)2. Cu
EXACT_MASS  181.9564
MOL_WEIGHT  181.634
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17397719
            LigandBox: D03611
ATOM        9
            1   C1a C    13.2300  -14.7000
            2   C6a C    14.4424  -14.0000
            3   O6a O    15.6549  -14.7000 #-
            4   O6a O    14.4424  -12.6002
            5   Z   Cu   20.8600  -13.8600 #2+
            6   C1a C    13.2300  -14.7000
            7   C6a C    14.4424  -14.0000
            8   O6a O    15.6549  -14.7000 #-
            9   O6a O    14.4424  -12.6002
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     6   7 1
            5     7   8 1
            6     7   9 2
BRACKET     1    10.8500  -15.6100   10.8500  -11.6900
            1    16.8700  -11.6900   16.8700  -15.6100
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1    6   7   8   9
///
ENTRY       D03612                      Drug
NAME        Cupric chloride (USP);
            Cupric chloride dihydrate;
            Cupric chloride (TN)
FORMULA     CuCl2. 2H2O
EXACT_MASS  168.8884
MOL_WEIGHT  170.4826
REMARK      Product: D03612<US>
EFFICACY    Supplement (copper)
COMMENT     Component of Cupric chloride in plastic container (TN)
DBLINKS     CAS: 10125-13-0
            PubChem: 47205871
            NIKKAJI: J98.657G
ATOM        5
            1   X   Cl   24.2106  -18.7400
            2   Z   Cu   25.3725  -17.4691
            3   X   Cl   26.5346  -18.7400
            4   O0  O    30.3100  -17.9900
            5   O0  O    30.3100  -17.9900
BOND        2
            1     1   2 1
            2     2   3 1
BRACKET     1    28.4200  -18.9000   28.4200  -17.1500
            1    30.8700  -17.1500   30.8700  -18.9000
            1  2
  ORIGINAL  1    4
  REPEAT    1    5
///
ENTRY       D03613                      Drug
NAME        Cupric sulfate (USP);
            Cupric sulfate pentahydrate;
            Cupric sulfate (TN)
FORMULA     SO4. 5H2O. Cu
EXACT_MASS  248.9342
MOL_WEIGHT  249.685
REMARK      Product (mixture): D04956<JP> D04957<JP>
EFFICACY    Antidote (to phosphorus), Supplement (copper)
COMMENT     Component of Elemenmic (TN)
DBLINKS     CAS: 7758-99-8
            PubChem: 17397720
            ChEBI: 31440
            LigandBox: D03613
            NIKKAJI: J203.667C
ATOM        11
            1   O1d O     7.6369   -7.5823 #-
            2   S4a S     9.0318   -7.5823
            3   O1d O     9.0248   -8.9772
            4   O1d O    10.4266   -7.5823 #-
            5   O1d O     9.0248   -6.1875
            6   O0  O    14.7590   -7.3007
            7   Z   Cu    3.7100   -7.6300 #2+
            8   O0  O    14.7590   -7.3007
            9   O0  O    14.7590   -7.3007
            10  O0  O    14.7590   -7.3007
            11  O0  O    14.7590   -7.3007
BOND        4
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2
BRACKET     1    12.6000   -8.2600   12.6000   -6.4400
            1    15.4700   -6.4400   15.4700   -8.2600
            1  5
  ORIGINAL  1    6
  REPEAT    1    8   9  10  11
///
ENTRY       D03614                      Drug
NAME        Cuprimyxin (USAN/INN)
FORMULA     C26H18CuN4O8
EXACT_MASS  577.0421
MOL_WEIGHT  577.9891
EFFICACY    Antibacterial (veterinary), Antifungal
DBLINKS     CAS: 28069-65-0
            PubChem: 47205872
            NIKKAJI: J2.388.553K
ATOM        39
            1   C8x C    25.0655  -16.5248
            2   C8y C    26.2559  -17.2250
            3   C8y C    27.5162  -16.5248
            4   C8y C    27.5162  -15.1244
            5   C8x C    26.2559  -14.4242
            6   C8x C    25.0655  -15.1244
            7   N4y N    28.7066  -17.2250
            8   C8y C    29.8970  -16.5248
            9   C8y C    29.8970  -15.1244
            10  N4y N    28.7066  -14.4242
            11  C8x C    31.1573  -17.2250
            12  C8x C    32.3477  -16.5248
            13  C8x C    32.3477  -15.1244
            14  C8y C    31.1573  -14.4242
            15  O3a O    28.7066  -13.0238
            16  O3a O    28.7066  -18.6255
            17  O1a O    26.2559  -18.6255 #-
            18  O2a O    31.1573  -13.0238
            19  C1a C    32.3477  -12.3235
            20  C8x C    29.8269  -23.3169
            21  C8y C    28.6366  -22.6167
            22  C8y C    27.3762  -23.3169
            23  C8y C    27.3762  -24.7173
            24  C8x C    28.6366  -25.4175
            25  C8x C    29.8269  -24.7173
            26  N4y N    26.1858  -22.6167
            27  C8y C    24.9955  -23.3169
            28  C8y C    24.9955  -24.7173
            29  N4y N    26.1858  -25.4175
            30  C8x C    23.7351  -22.6167
            31  C8x C    22.5447  -23.3169
            32  C8x C    22.5447  -24.7173
            33  C8y C    23.7351  -25.4175
            34  O3a O    26.1858  -26.8179
            35  O3a O    26.1858  -21.2162
            36  O1a O    28.6366  -21.2162 #-
            37  O2a O    23.7351  -26.8179
            38  C1a C    22.5447  -27.5181
            39  Z   Cu   26.9561  -19.9559 #2+
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 2
            19    2  17 1
            20   14  18 1
            21   18  19 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   22  26 2
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   23  29 2
            33   27  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   28  33 2
            38   29  34 2
            39   26  35 2
            40   21  36 1
            41   33  37 1
            42   37  38 1
///
ENTRY       D03615                      Drug
NAME        Cyanocobalamin Co 57 (USP);
            Cyanocobalamin (57Co) (INN);
            Rubratope-57 (TN)
REMARK      ATC code: V09XX01
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (pernicious anemia)
DBLINKS     CAS: 13115-03-2
            PubChem: 17397721
///
ENTRY       D03616                      Drug
NAME        Cyanocobalamin Co 58 (USP);
            Cyanocobalamin (58Co) (INN);
            Dicopac kit (TN)
REMARK      ATC code: V09XX02
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (pernicious anemia)
DBLINKS     CAS: 18195-32-9
            PubChem: 17397722
///
ENTRY       D03617                      Drug
NAME        Cyanocobalamin Co 60 (USP);
            Cyanocobalamin (60Co) (INN);
            Rubratope-60 (TN)
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (pernicious anemia)
DBLINKS     CAS: 13422-53-2
            PubChem: 17397723
///
ENTRY       D03618                      Drug
NAME        Cyclazocine (USAN/INN)
FORMULA     C18H25NO
EXACT_MASS  271.1936
MOL_WEIGHT  271.3972
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
             DG01586  Opioid receptor antagonist
EFFICACY    Analgesic
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 3572-80-3
            PubChem: 47205873
            LigandBox: D03618
            NIKKAJI: J8.168J
ATOM        20
            1   C1z C    20.1600  -23.8700
            2   C8y C    20.1600  -22.5400
            3   C1y C    21.4200  -24.5700
            4   C1a C    19.0400  -24.5000
            5   C1x C    21.4200  -23.2400
            6   C8x C    19.0400  -21.9100
            7   C8y C    21.4200  -21.9100
            8   C1y C    22.5400  -23.8700
            9   C1x C    23.6600  -23.2400
            10  C8y C    19.0400  -20.5800
            11  C1x C    22.5400  -22.6100
            12  C8x C    21.4200  -20.5800
            13  N1y N    23.6600  -24.5700
            14  C8x C    20.2300  -19.8800
            15  O1a O    17.9200  -19.8800
            16  C1a C    21.4200  -25.9700
            17  C1b C    24.9200  -23.8700
            18  C1y C    26.1100  -24.5700
            19  C1x C    27.5100  -24.5700
            20  C1x C    26.8100  -25.8300
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15    8  11 1
            16    9  13 1
            17   12  14 1
            18    3  16 1
            19   13  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  18 1
///
ENTRY       D03619                      Drug
NAME        Cyclindole (USAN);
            Ciclindole (INN)
FORMULA     C14H18N2
EXACT_MASS  214.147
MOL_WEIGHT  214.3061
EFFICACY    Antidepressant
DBLINKS     CAS: 32211-97-5
            PubChem: 17397724
            LigandBox: D03619
            NIKKAJI: J19.791B
ATOM        16
            1   C1x C    12.5846  -14.7516
            2   C1y C    12.5846  -16.1504
            3   C1x C    13.7736  -16.8498
            4   C8y C    15.0325  -16.1504
            5   C8y C    15.0325  -14.7516
            6   C1x C    13.7736  -14.0522
            7   C8y C    16.3614  -16.5700
            8   C8y C    17.1307  -15.4510
            9   N4x N    16.3614  -14.3319
            10  C8x C    18.5296  -15.4510
            11  C8x C    19.2290  -16.6400
            12  C8x C    18.5296  -17.8290
            13  C8x C    17.1307  -17.8290
            14  N1c N    11.3727  -16.8436
            15  C1a C    10.1509  -16.1311
            16  C1a C    11.3674  -18.2697
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    2  14 1
            17   14  15 1
            18   14  16 1
///
ENTRY       D03620                      Drug
NAME        Cycliramine maleate (USAN);
            Prolergic (TN)
FORMULA     C18H19ClN2. C4H4O4
EXACT_MASS  414.1346
MOL_WEIGHT  414.882
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 5781-37-3
            PubChem: 47205874
            LigandBox: D03620
            NIKKAJI: J244.730D
ATOM        29
            1   C8x C    24.5919  -19.8149
            2   C8x C    24.5919  -21.2344
            3   C8x C    23.3597  -21.9440
            4   C8x C    22.1347  -21.2344
            5   C8y C    22.1347  -19.8149
            6   N5x N    23.3597  -19.1052
            7   C2c C    20.9050  -19.1061
            8   C8y C    19.6763  -19.8168
            9   C2y C    20.9039  -17.6866
            10  C8x C    19.6829  -21.2342
            11  C8x C    18.4543  -21.9447
            12  C8y C    17.2244  -21.2361
            13  C8x C    17.2234  -19.8166
            14  C8x C    18.4522  -19.1059
            15  C1x C    22.1247  -16.9802
            16  C1x C    22.1234  -15.5802
            17  N1y N    20.9103  -14.8814
            18  C1x C    19.6894  -15.5878
            19  C1x C    19.6908  -16.9878
            20  C1a C    20.9094  -13.5102
            21  X   Cl   16.0206  -21.9321
            22  C6a C    30.6510  -17.6927
            23  C2b C    30.0045  -16.5773
            24  O6a O    30.0104  -18.8140
            25  O6a O    31.9445  -17.6867
            26  C2b C    28.3166  -16.5832
            27  C6a C    27.6759  -17.7045
            28  O6a O    26.3824  -17.7045
            29  O6a O    28.3284  -18.8199
BOND        30
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   8 1
            6     5   7 1
            7     7   8 1
            8     1   2 2
            9     7   9 2
            10    2   3 1
            11    3   4 2
            12    4   5 1
            13    5   6 2
            14    6   1 1
            15    8  10 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  19 1
            22   17  20 1
            23   12  21 1
            24   27  28 1
            25   27  29 2
            26   22  23 1
            27   22  24 1
            28   22  25 2
            29   23  26 2
            30   26  27 1
///
ENTRY       D03621                      Drug
NAME        Cyclizine (INN)
FORMULA     C18H22N2
EXACT_MASS  266.1783
MOL_WEIGHT  266.3807
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06930
            ATC code: R06AE03
            Chemical structure group: DG01105
EFFICACY    Anti-emetic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 82-92-8
            PubChem: 17397725
            ChEBI: 3994
            LigandBox: D03621
            NIKKAJI: J4.621C
ATOM        20
            1   C8x C     3.0800  -20.4400
            2   C8x C     3.0800  -21.8400
            3   C8x C     4.2924  -22.5400
            4   C8x C     5.5049  -21.8400
            5   C8y C     5.5049  -20.4400
            6   C8x C     4.2924  -19.7400
            7   C8x C     7.9297  -21.8400
            8   C8y C     7.9297  -20.4400
            9   C1c C     6.7173  -19.7400
            10  C8x C     9.1422  -22.5400
            11  C8x C    10.3546  -21.8400
            12  C8x C    10.3546  -20.4400
            13  C8x C     9.1422  -19.7400
            14  N1y N     6.7173  -18.3400
            15  C1x C     7.9318  -17.6388
            16  C1x C     7.9318  -16.2388
            17  N1y N     6.7193  -15.5388
            18  C1x C     5.5049  -16.2400
            19  C1x C     5.5049  -17.6400
            20  C1a C     6.7193  -14.1400
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
///
ENTRY       D03622                      Drug
NAME        Cyclizine hydrochloride (USP)
FORMULA     C18H22N2. HCl
EXACT_MASS  302.155
MOL_WEIGHT  302.8416
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AE03
            Chemical structure group: DG01105
EFFICACY    Anti-emetic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 303-25-3
            PubChem: 17397726
            ChEBI: 51045
            LigandBox: D03622
            NIKKAJI: J610.763J
ATOM        21
            1   X   Cl   29.2600  -15.7500
            2   C8x C    20.3696  -17.3576
            3   C8x C    20.3696  -18.7575
            4   C8x C    21.5819  -19.4574
            5   C8x C    22.7943  -18.7575
            6   C8y C    22.7943  -17.3576
            7   C8x C    21.5819  -16.6577
            8   C8x C    25.2188  -18.7575
            9   C8y C    25.2188  -17.3576
            10  C1c C    24.0065  -16.6577
            11  C8x C    26.4311  -19.4574
            12  C8x C    27.6434  -18.7575
            13  C8x C    27.6434  -17.3576
            14  C8x C    26.4311  -16.6577
            15  N1y N    24.0065  -15.2579
            16  C1x C    25.2209  -14.5568
            17  C1x C    25.2209  -13.1569
            18  N1y N    24.0085  -12.4570
            19  C1x C    22.7943  -13.1581
            20  C1x C    22.7943  -14.5580
            21  C1a C    24.0085  -11.0584
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
///
ENTRY       D03623                      Drug
NAME        Cyclobendazole (USAN);
            Ciclobendazole (INN)
FORMULA     C13H13N3O3
EXACT_MASS  259.0957
MOL_WEIGHT  259.2606
REMARK      ATC code: P02CA04
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 31431-43-3
            PubChem: 17397727
            LigandBox: D03623
            NIKKAJI: J20.274F
ATOM        19
            1   C8x C    16.0996  -15.2623
            2   C8y C    16.0996  -16.6711
            3   C8x C    17.2971  -17.3755
            4   C8y C    18.5650  -16.6711
            5   C8y C    18.5650  -15.2623
            6   C8x C    17.2971  -14.5579
            7   N5x N    19.9034  -17.0937
            8   C8y C    20.6783  -15.9667
            9   N4x N    19.9034  -14.8396
            10  N1b N    22.0871  -15.9667
            11  C5a C    14.9021  -17.3755
            12  C1y C    13.7046  -16.6711
            13  O5a O    14.9021  -18.7843
            14  C1x C    12.2958  -16.6711
            15  C1x C    13.0002  -15.4736
            16  C7a C    22.7870  -17.1909
            17  O7a O    24.2198  -17.1963
            18  O6a O    22.0780  -18.4072
            19  C1a C    24.9256  -18.4292
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15   14  12 1
            16   12  15 1
            17   15  14 1
            18   10  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 1
///
ENTRY       D03625                      Drug
NAME        Cycloheximide (USAN);
            Cicloheximide (INN)
FORMULA     C15H23NO4
EXACT_MASS  281.1627
MOL_WEIGHT  281.3474
REMARK      Same as: C06685
EFFICACY    Antipsoriatic
DBLINKS     CAS: 66-81-9
            PubChem: 17397729
            ChEBI: 27641
            PDB-CCD: 3HE
            LigandBox: D03625
            NIKKAJI: J107.994H
ATOM        20
            1   C1y C    22.4514  -14.7699
            2   C1c C    22.4573  -16.1746
            3   C5x C    23.6637  -14.0588
            4   C1x C    21.2333  -14.0705
            5   C1b C    21.2509  -16.8739
            6   O1a O    23.6695  -16.8680
            7   C1y C    23.6578  -12.6602
            8   O5x O    24.8702  -14.7641
            9   C1y C    21.2275  -12.6718
            10  C1y C    20.0444  -16.1803
            11  C1x C    22.4397  -11.9665
            12  C1a C    24.8585  -11.9549
            13  C1a C    20.0094  -11.9665
            14  C1x C    18.8319  -16.8739
            15  C1x C    20.0444  -14.7758
            16  C5x C    17.6198  -16.1803
            17  C5x C    18.8319  -14.0705
            18  N1x N    17.6198  -14.7758
            19  O5x O    16.4016  -16.8680
            20  O5x O    18.8203  -12.6718
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1 #Up
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20    9  11 1
            21   17  18 1
///
ENTRY       D03626                      Drug
NAME        Cyclomethicone (NF);
            VS-7158 (TN)
FORMULA     (C2H6OSi)n
EFFICACY    Pharmaceutic aid (wetting)
DBLINKS     CAS: 69430-24-6
            PubChem: 17397730
ATOM        6
            1   Z   *    10.3600  -13.5800
            2   Z   Si   14.1624  -13.5800
            3   O1a O    15.5849  -14.2800
            4   Z   *    18.1273  -14.2800
            5   C1a C    14.1624  -12.1802
            6   C1a C    14.1624  -14.9798
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
BRACKET     1    11.9000  -15.8900   11.9000  -11.4100
            1    16.5200  -11.4100   16.5200  -15.8900
            1  n
  ORIGINAL  1    2   3   5   6
  REPEAT    1 
///
ENTRY       D03627                      Drug
NAME        Cyclopropane (USP/INN)
FORMULA     C3H6
EXACT_MASS  42.047
MOL_WEIGHT  42.0797
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 75-19-4
            PubChem: 17397731
            LigandBox: D03627
            NIKKAJI: J1.444C
ATOM        3
            1   C1x C    19.8971  -15.4089
            2   C1x C    21.3021  -15.4089
            3   C1x C    20.5960  -14.2008
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   1 1
///
ENTRY       D03628                      Drug
NAME        Cyheptamide (USAN/INN)
FORMULA     C16H15NO
EXACT_MASS  237.1154
MOL_WEIGHT  237.2964
EFFICACY    Anticonvulsant
DBLINKS     CAS: 7199-29-3
            PubChem: 17397732
            LigandBox: D03628
            NIKKAJI: J8.907I
ATOM        18
            1   C1x C    16.2152  -18.3173
            2   C8y C    15.3708  -17.2047
            3   C8y C    15.7069  -15.8442
            4   C1y C    16.9714  -15.2645
            5   C1x C    17.6248  -18.3426
            6   C8y C    18.2283  -15.8885
            7   C8y C    18.5156  -17.2610
            8   C8x C    14.6970  -14.8731
            9   C8x C    13.3514  -15.2623
            10  C8x C    13.0153  -16.6228
            11  C8x C    14.0251  -17.5936
            12  C8x C    19.8504  -17.6993
            13  C8x C    20.8975  -16.7623
            14  C8x C    20.6104  -15.3898
            15  C8x C    19.2753  -14.9515
            16  C5a C    16.9231  -13.8858
            17  N1a N    18.1504  -13.2028
            18  O5a O    15.7061  -13.1986
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   16  18 2
///
ENTRY       D03629                      Drug
NAME        Cypenamine hydrochloride (USAN)
FORMULA     C11H15N. HCl
EXACT_MASS  197.0971
MOL_WEIGHT  197.7044
EFFICACY    Antidepressant
DBLINKS     CAS: 5588-23-8
            PubChem: 17397733
            LigandBox: D03629
            NIKKAJI: J244.715K
ATOM        13
            1   C8x C    19.7016  -15.2230
            2   C8x C    19.7016  -16.6253
            3   C8x C    20.9160  -17.3264
            4   C8x C    22.1304  -16.6253
            5   C8y C    22.1304  -15.2230
            6   C8x C    20.9160  -14.5219
            7   C1y C    23.3634  -14.5109
            8   C1x C    23.3634  -13.1109
            9   C1y C    24.6949  -14.9435
            10  C1x C    25.5178  -13.8109
            11  C1x C    24.6949  -12.6783
            12  N1a N    25.1195  -16.2488
            13  X   Cl   29.3070  -15.4333
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    8  11 1
            13    9  12 1
///
ENTRY       D03630                      Drug
NAME        Cypothrin (USAN)
FORMULA     C28H23NO3
EXACT_MASS  421.1678
MOL_WEIGHT  421.4871
EFFICACY    Insecticide (veterinary)
COMMENT     Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 60148-52-9
            PubChem: 17397734
            LigandBox: D03630
            NIKKAJI: J18.077G
ATOM        32
            1   C8y C    20.8600  -19.6000
            2   C8x C    20.8600  -21.0000
            3   C8x C    22.0500  -21.7000
            4   C8x C    23.2400  -21.0000
            5   C8y C    23.2400  -19.6000
            6   C8x C    22.0500  -18.9000
            7   O2a O    24.5000  -18.9000
            8   C8y C    25.6900  -19.6000
            9   C8x C    25.6900  -21.0000
            10  C8x C    26.8800  -21.7000
            11  C8x C    28.0700  -21.0000
            12  C8x C    28.0700  -19.6000
            13  C8x C    26.8800  -18.9000
            14  C1c C    19.6000  -18.9000
            15  O7a O    18.3400  -19.6000
            16  C7a C    17.1500  -18.9000
            17  O6a O    17.1500  -17.5000
            18  C3b C    19.6000  -17.5000
            19  N3a N    19.6000  -16.0300
            20  C1y C    15.8900  -19.6000
            21  C1z C    14.4900  -19.6000
            22  C1z C    15.1900  -18.4100
            23  C1a C    15.8900  -17.2200
            24  C1a C    14.4900  -17.2200
            25  C8x C    10.9900  -20.5100
            26  C8x C    10.9900  -21.9100
            27  C8x C    12.1800  -22.6100
            28  C8x C    13.4400  -21.9100
            29  C8y C    13.4400  -20.5100
            30  C8y C    12.1800  -19.8100
            31  C2x C    13.8600  -18.2700
            32  C2x C    12.4600  -18.4100
BOND        36
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  13 2
            5    13   8 1
            6     5   6 2
            7     1  14 1
            8     6   1 1
            9    14  15 1
            10   15  16 1
            11    5   7 1
            12   16  17 2
            13    7   8 1
            14    1   2 2
            15    2   3 1
            16    3   4 2
            17    4   5 1
            18   14  18 1
            19    8   9 2
            20   18  19 3
            21   16  20 1
            22   20  21 1
            23   20  22 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   25  30 2
            33   29  21 1
            34   31  32 2
            35   30  32 1
            36   31  21 1
///
ENTRY       D03631                      Drug
NAME        Cyprazepam (USAN/INN)
FORMULA     C19H18ClN3O
EXACT_MASS  339.1138
MOL_WEIGHT  339.8187
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 15687-07-7
            PubChem: 17397735
            LigandBox: D03631
            NIKKAJI: J9.002F
ATOM        24
            1   C2y C    18.4100  -14.9100
            2   C8y C    17.5700  -13.7900
            3   C8y C    17.9200  -12.4600
            4   N2x N    19.1800  -11.9000
            5   N2y N    19.8100  -14.9100 #+
            6   C2y C    20.4400  -12.5300
            7   C1x C    20.7200  -13.8600
            8   C8x C    16.8700  -11.4800
            9   C8x C    15.5400  -11.9000
            10  C8y C    15.1900  -13.2300
            11  C8x C    16.2400  -14.2100
            12  X   Cl   13.8600  -13.6500
            13  C8y C    17.7800  -16.1700
            14  C8x C    16.3800  -16.1700
            15  C8x C    15.6800  -17.3600
            16  C8x C    16.3800  -18.6200
            17  C8x C    17.7800  -18.6200
            18  C8x C    18.4800  -17.3600
            19  C1b C    23.1000  -12.4600
            20  N1b N    21.9100  -11.7600
            21  C1y C    24.2900  -11.7600
            22  O3a O    20.3700  -16.1700 #-
            23  C1x C    25.6900  -11.7600
            24  C1x C    24.9900  -10.5700
BOND        27
            1     3   4 1
            2     1   5 2
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   19  20 1
            22   20   6 1
            23   19  21 1
            24    5  22 1
            25   21  23 1
            26   23  24 1
            27   24  21 1
///
ENTRY       D03632                      Drug
NAME        Cyprolidol hydrochloride (USAN)
FORMULA     C21H19NO. HCl
EXACT_MASS  337.1233
MOL_WEIGHT  337.8426
EFFICACY    Antidepressant
DBLINKS     CAS: 2364-72-9
            PubChem: 17397736
            LigandBox: D03632
ATOM        24
            1   C8x C    19.6129  -17.1014
            2   C8x C    19.6129  -18.5029
            3   C8x C    20.8041  -19.2036
            4   C8x C    22.0654  -18.5029
            5   C8y C    22.0654  -17.1014
            6   C8x C    20.8041  -16.4007
            7   C1d C    23.2567  -16.4007
            8   C8y C    24.4479  -17.1014
            9   C8x C    24.4479  -18.5029
            10  C8x C    25.7093  -19.2036
            11  C8x C    26.9005  -18.5029
            12  C8x C    26.9005  -17.1014
            13  C8x C    25.7093  -16.4007
            14  C1y C    23.2567  -14.9992
            15  C1x C    22.5560  -13.8079
            16  C1y C    23.9574  -13.8079
            17  C8y C    25.1740  -13.1121
            18  C8x C    26.3637  -13.8056
            19  C8x C    27.5803  -13.1100
            20  N5x N    27.5861  -11.7085
            21  C8x C    26.3964  -11.0150
            22  C8x C    25.1798  -11.7106
            23  O1a O    22.0443  -15.7007
            24  X   Cl   29.4232  -15.5598
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   15  16 1
            17   16  14 1
            18   14  15 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26    7  23 1
///
ENTRY       D03633                      Drug
NAME        Cyproquinate (USAN);
            Ciproquinate (INN)
FORMULA     C20H23NO5
EXACT_MASS  357.1576
MOL_WEIGHT  357.4003
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 19485-08-6
            PubChem: 17397737
            LigandBox: D03633
            NIKKAJI: J9.921J
ATOM        26
            1   C8y C    21.2800  -14.8400
            2   C8y C    21.2800  -16.2400
            3   C8y C    22.4700  -14.1400
            4   C8x C    20.0900  -14.2100
            5   C8x C    20.0900  -16.9400
            6   N5x N    22.4700  -16.9400
            7   C8y C    23.6600  -14.8400
            8   C8y C    18.9000  -14.8400
            9   C8y C    18.9000  -16.2400
            10  C8x C    23.6600  -16.1700
            11  C7a C    24.8500  -14.2100
            12  O2a O    17.7100  -16.9400
            13  O7a O    26.0400  -14.8400
            14  O6a O    24.8500  -12.8100
            15  C1b C    27.4400  -13.9300
            16  C1a C    28.7000  -14.5600
            17  O1a O    22.4700  -12.7400
            18  C1b C    17.7100  -18.3400
            19  C1y C    16.4500  -19.1100
            20  O2a O    17.7100  -14.1400
            21  C1b C    17.7100  -12.7400
            22  C1y C    16.4500  -12.0400
            23  C1x C    15.0500  -12.0400
            24  C1x C    15.7500  -10.8500
            25  C1x C    15.0500  -19.1100
            26  C1x C    15.7500  -20.3000
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 1
            16    8   9 1
            17   15  16 1
            18    3  17 1
            19   12  18 1
            20   18  19 1
            21    8  20 1
            22   20  21 1
            23   21  22 1
            24   23  22 1
            25   22  24 1
            26   24  23 1
            27   25  19 1
            28   19  26 1
            29   26  25 1
///
ENTRY       D03634                      Drug
NAME        Cysteamine (USAN);
            Mercaptamine (INN)
FORMULA     C2H7NS
EXACT_MASS  77.0299
MOL_WEIGHT  77.1487
REMARK      Same as: C01678
            ATC code: A16AA04 S01XA21
            Chemical structure group: DG02658
            Product (DG02658): D03635<US> D10468<JP/US>
EFFICACY    Anti-urolithic (cysteine calculi)
DBLINKS     CAS: 60-23-1
            PubChem: 17397738
            ChEBI: 17141
            PDB-CCD: DHL
            LigandBox: D03634
            NIKKAJI: J62.801H
ATOM        4
            1   C1b C    22.5848  -15.8890
            2   C1b C    21.3752  -15.1910
            3   N1a N    23.8004  -15.1910
            4   S1a S    20.1596  -15.8890
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       D03635                      Drug
NAME        Cysteamine hydrochloride (USAN);
            Cystaran (TN);
            Systadrops (TN)
FORMULA     C2H7NS. HCl
EXACT_MASS  113.0066
MOL_WEIGHT  113.6096
REMARK      ATC code: S01XA21
            Chemical structure group: DG02658
            Product (DG02658): D03635<US> D10468<JP/US>
EFFICACY    Anti-urolithic (cysteine calculi), Cystinosis treatment
  DISEASE   Cystinosis [DS:H00275]
DBLINKS     CAS: 156-57-0
            PubChem: 17397739
            LigandBox: D03635
            NIKKAJI: J257.036J
ATOM        5
            1   C1b C    22.5846  -15.8889
            2   C1b C    21.3750  -15.1909
            3   N1a N    23.8002  -15.1909
            4   S1a S    20.1594  -15.8889
            5   X   Cl   27.5800  -15.7500
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       D03636                      Drug
NAME        Cystine (USAN/INN);
            L-Cystine (JP18)
FORMULA     C6H12N2O4S2
EXACT_MASS  240.0238
MOL_WEIGHT  240.3005
REMARK      Same as: C00491
EFFICACY    Supplement (cystine)
DBLINKS     CAS: 56-89-3
            PubChem: 47205875
            ChEBI: 16283
            PDB-CCD: IYY
            LigandBox: D03636
            NIKKAJI: J9.172C
ATOM        14
            1   C1c C    28.3709  -17.9899
            2   C1b C    27.1584  -18.6895
            3   C6a C    29.5834  -18.6895
            4   N1a N    28.3709  -16.5909
            5   S3a S    25.9458  -17.9899
            6   O6a O    30.7959  -17.9899
            7   O6a O    29.5834  -20.0886
            8   S3a S    24.7391  -18.6895
            9   C1b C    23.5209  -17.9899
            10  C1c C    22.3084  -18.6895
            11  C6a C    21.0959  -17.9899
            12  N1a N    22.3084  -20.0886
            13  O6a O    19.8776  -18.6895
            14  O6a O    21.0959  -16.5909
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
///
ENTRY       D03637                      Drug
NAME        Cytarabine hydrochloride (USAN)
FORMULA     C9H13N3O5. HCl
EXACT_MASS  279.0622
MOL_WEIGHT  279.6776
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      ATC code: L01BC01
            Chemical structure group: DG00686
            Product (DG00686): D00168<JP/US> D03046<JP>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Arabinofuranosyl derivative
TARGET      DNA polymerase
INTERACTION  
DBLINKS     CAS: 69-74-9
            PubChem: 17397740
            LigandBox: D03637
            NIKKAJI: J237.286J
ATOM        18
            1   C1y C    23.1685  -16.8344
            2   N4y N    24.5093  -16.4132
            3   O2x O    22.0336  -16.0095
            4   C1y C    22.7357  -18.1626
            5   C8y C    25.7140  -17.1098
            6   C8x C    24.4994  -15.0145
            7   C1y C    20.8985  -16.8344
            8   C1y C    21.3315  -18.1626
            9   O1a O    23.5547  -19.2977
            10  N5x N    26.9259  -16.4039
            11  O5x O    25.7182  -18.5096
            12  C8x C    25.7113  -14.3086
            13  C1b C    19.5646  -16.4016
            14  O1a O    20.5124  -19.2977
            15  C8y C    26.9216  -15.0039
            16  O1a O    18.5290  -17.3434
            17  N1a N    28.1349  -14.3039
            18  X   Cl   29.2599  -18.8299
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17    7   8 1
            18   12  15 1
///
ENTRY       D03638                      Drug
NAME        Chlorophyllin copper complex (USAN)
EFFICACY    Deodorant
COMMENT     Usually sodium but sometimes sodium and potassium
DBLINKS     PubChem: 17397741
///
ENTRY       D03639                      Drug
NAME        Daclizumab (USAN/INN);
            Zenapax (TN);
            Zinbryta (TN)
FORMULA     C6394H9888N1696O2012S44
EXACT_MASS  144031.1268
MOL_WEIGHT  144119.9425
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFT SYRMHWVRQA PGQGLEWIGY INPSTGYTEY
            NQKFKDKATI TADESTNTAY MELSSLRSED TAVYYCARGG GVFDYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCSASSSIS YMHWYQQKPG KAPKLLIYTT SNLASGVPAR
            FSGSGSGTEF TLTISSLQPD DFATYYCHQR STYPLTFGQG TKVEVKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H143-H199, H260-H320, H366-H424, H225-H'225, H228-H'228, L23-L87, L133-L193, H219-L213)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC01
EFFICACY    Immunosuppressant, Anti-CD25 antibody
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Monoclonal antibody
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
INTERACTION  
DBLINKS     CAS: 152923-56-3
            PubChem: 17397742
///
ENTRY       D03640                      Drug
NAME        Dalbavancin (USAN/INN);
            Zeven (TN);
            Dalvance (TN)
  ABBR      DAL
FORMULA     C88H100Cl2N10O28
EXACT_MASS  1814.6086
MOL_WEIGHT  1816.6918
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
REMARK      ATC code: J01XA04
            Product: D03640<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      peptidoglycan (D-Ala-D-Ala)
INTERACTION  
DBLINKS     CAS: 171500-79-1
            PubChem: 47205876
            ChEBI: 82721
            LigandBox: D03640
ATOM        128
            1   C1y C    24.2985   -7.6737
            2   O2x O    25.5017   -8.3065
            3   C1y C    26.6587   -7.6418
            4   C1y C    26.7046   -6.2808
            5   C1y C    25.4313   -5.6480
            6   C1y C    24.2743   -6.3128
            7   C6a C    29.0520   -8.2745
            8   O1a O    25.4071   -4.2871
            9   C1y C    26.1972  -24.1061
            10  C1y C    26.1972  -22.7616
            11  O2x O    25.0544  -22.0894
            12  C1y C    23.8444  -22.7616
            13  C1y C    23.8444  -24.1061
            14  C1y C    25.0544  -24.7783
            15  O1a O    27.3400  -24.7783
            16  O1a O    25.0544  -26.1228
            17  C1b C    22.7016  -22.0894
            18  O1a O    22.7016  -24.7783
            19  O2a O    27.3400  -22.0894
            20  C8y C    28.7400  -21.1649
            21  O1a O    21.5588  -22.7616
            22  C8x C    29.9500  -21.8372
            23  C8y C    31.0928  -21.1649
            24  C8x C    31.0928  -19.8205
            25  C8y C    29.9500  -19.1482
            26  C8y C    28.7400  -19.8205
            27  C8y C    27.5972  -19.1482
            28  C8x C    27.5972  -17.8037
            29  C8y C    26.3872  -17.1315
            30  C8x C    25.2444  -17.8037
            31  C8x C    25.2444  -19.1482
            32  C8y C    26.3872  -19.8205
            33  O1a O    26.3872  -21.1649
            34  O1a O    32.2356  -21.8372
            35  C1y C    29.9500  -17.8037
            36  C1y C    26.3872  -15.7870
            37  C5x C    27.5300  -15.1148
            38  N1x N    28.6728  -15.7870
            39  O5x O    27.5300  -13.7703
            40  N1x N    25.2444  -15.1148
            41  N1x N    31.0928  -17.1315
            42  C5x C    31.0928  -15.7870
            43  C5a C    32.1690  -18.3339
            44  N1b N    33.3092  -17.6474
            45  O5a O    32.1872  -19.6545
            46  C1b C    34.4678  -18.2815
            47  C1b C    35.6080  -17.5951
            48  C1b C    36.7666  -18.2292
            49  N1c N    37.9068  -17.5428
            50  C1a C    39.0654  -18.1769
            51  C1a C    37.9586  -16.2221
            52  C1y C    29.9500  -15.1148
            53  O5x O    32.2356  -15.1148
            54  C1y C    29.9500  -13.1092
            55  O1a O    31.0928  -12.4370
            56  C8y C    28.8072  -12.4370
            57  C8x C    28.8072  -11.0925
            58  C8y C    27.6644  -10.4203
            59  C8y C    26.4544  -11.0925
            60  C8x C    26.4544  -12.3697
            61  C8x C    27.5972  -13.1092
            62  X   Cl   27.6644   -9.0758
            63  O2x O    25.3116  -10.3530
            64  C8y C    24.1688  -11.0253
            65  C8y C    23.0260  -10.3530
            66  C8y C    21.8160  -11.0253
            67  C8x C    21.8160  -12.3697
            68  C8y C    22.9588  -13.0420
            69  C8x C    24.1716  -12.3697
            70  O2a O    23.0260   -9.0086
            71  O2x O    20.6732  -10.3530
            72  C8y C    19.4631  -10.9580
            73  C8x C    18.3203  -10.2858
            74  C8x C    17.1103  -10.9580
            75  C8y C    17.1103  -12.3025
            76  C8x C    18.3203  -12.9747
            77  C8x C    19.4631  -12.3025
            78  C5x C    24.1016  -15.7870
            79  C1y C    22.9588  -15.1148
            80  O5x O    24.1016  -17.1315
            81  N1x N    21.8160  -15.7870
            82  C5x C    20.6732  -15.1148
            83  C1y C    19.5304  -15.7870
            84  O5x O    20.6732  -13.7703
            85  C8y C    19.5331  -17.6215
            86  N1x N    18.3876  -15.1148
            87  C5x C    17.2447  -15.7870
            88  C1y C    16.1019  -15.1148
            89  O5x O    17.2045  -16.9672
            90  C1x C    16.1019  -12.9747
            91  N1x N    14.8919  -15.7870
            92  C5x C    13.7491  -15.0476
            93  C1y C    12.6063  -15.7198
            94  O5x O    13.7491  -13.7031
            95  C8y C    12.6091  -17.5543
            96  N1b N    11.4635  -15.0476
            97  C1a C    10.2535  -15.7198
            98  C8x C    11.4663  -18.2265
            99  C8x C    11.4691  -19.5710
            100 C8y C    12.6791  -20.2432
            101 C8y C    13.8219  -19.5710
            102 C8x C    13.8191  -18.2265
            103 C8x C    18.3903  -18.2937
            104 C8y C    18.3903  -19.6382
            105 C8x C    19.5331  -20.3105
            106 C8y C    20.7432  -19.6382
            107 C8y C    20.7432  -18.2937
            108 X   Cl   21.8860  -17.6215
            109 O1a O    21.8860  -20.3105
            110 O2x O    16.1019  -20.7810
            111 O1a O    12.6819  -21.5877
            112 O1a O    27.8202   -5.5305
            113 N1b N    22.7786   -5.2934
            114 O6a O    30.1677   -7.5242
            115 O6a O    29.0762   -9.6355
            116 C5a C    21.6629   -6.0437
            117 C1b C    20.4596   -5.4110
            118 O5a O    21.6171   -7.4047
            119 C1b C    19.3440   -6.1613
            120 C1b C    18.1407   -5.5285
            121 C1b C    16.9616   -6.2567
            122 C1b C    15.7805   -5.5605
            123 C1b C    14.6648   -6.3108
            124 C1b C    13.4615   -5.6781
            125 C1b C    12.3459   -6.4284
            126 C1c C    11.1426   -5.7957
            127 C1a C     9.9635   -6.5239
            128 C1a C    11.1184   -4.4347
BOND        140
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Up
            8     5   8 1 #Up
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15    9  15 1 #Up
            16   14  16 1 #Up
            17   12  17 1 #Up
            18   13  18 1 #Down
            19   10  19 1 #Down
            20   19  20 1
            21   17  21 1
            22   20  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   20  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   32  33 1
            36   23  34 1
            37   25  35 1
            38   29  36 1
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   36  40 1 #Up
            43   35  41 1 #Down
            44   41  42 1
            45   35  43 1 #Up
            46   43  44 1
            47   43  45 2
            48   44  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   49  51 1
            54   42  52 1
            55   42  53 2
            56   52  38 1 #Up
            57   52  54 1
            58   54  55 1 #Up
            59   54  56 1
            60   56  57 2
            61   57  58 1
            62   58  59 2
            63   59  60 1
            64   60  61 2
            65   56  61 1
            66   58  62 1
            67   59  63 1
            68   63  64 1
            69   64  65 2
            70   65  66 1
            71   66  67 2
            72   67  68 1
            73   68  69 2
            74   64  69 1
            75   65  70 1
            76   66  71 1
            77   71  72 1
            78   72  73 2
            79   73  74 1
            80   74  75 2
            81   75  76 1
            82   76  77 2
            83   72  77 1
            84   40  78 1
            85   78  79 1
            86   78  80 2
            87   79  68 1
            88   79  81 1 #Down
            89   81  82 1
            90   82  83 1
            91   82  84 2
            92   83  85 1
            93   83  86 1 #Down
            94   86  87 1
            95   87  88 1
            96   87  89 2
            97   75  90 1
            98   88  90 1
            99   88  91 1 #Down
            100  91  92 1
            101  92  93 1
            102  92  94 2
            103  93  95 1
            104  96  97 1
            105  93  96 1 #Up
            106  95  98 2
            107  98  99 1
            108  99 100 2
            109 100 101 1
            110 101 102 2
            111  95 102 1
            112  85 103 2
            113 103 104 1
            114 104 105 2
            115 105 106 1
            116 106 107 2
            117  85 107 1
            118 107 108 1
            119 106 109 1
            120 101 110 1
            121 100 111 1
            122 104 110 1
            123   1  70 1 #Up
            124   4 112 1 #Down
            125   6 113 1 #Down
            126   7 114 1
            127   7 115 2
            128 113 116 1
            129 116 117 1
            130 116 118 2
            131 117 119 1
            132 119 120 1
            133 120 121 1
            134 121 122 1
            135 122 123 1
            136 123 124 1
            137 124 125 1
            138 125 126 1
            139 126 127 1
            140 126 128 1
///
ENTRY       D03641                      Drug
NAME        Daledalin tosylate (USAN)
FORMULA     C19H24N2. C7H8O3S
EXACT_MASS  452.2134
MOL_WEIGHT  452.6089
EFFICACY    Antidepressant
DBLINKS     CAS: 23226-37-1
            PubChem: 47205877
            LigandBox: D03641
            NIKKAJI: J244.536K
ATOM        32
            1   C8x C    19.5840  -16.1342
            2   C8x C    19.5840  -14.7369
            3   C8x C    20.7718  -14.0382
            4   C8y C    22.0294  -14.7369
            5   C8y C    22.0294  -16.1342
            6   C8x C    20.7718  -16.8329
            7   N1y N    23.3569  -14.3177
            8   C1x C    24.1254  -15.4356
            9   C1z C    23.3569  -16.5534
            10  C8y C    23.3569  -12.9177
            11  C8x C    24.5721  -12.2159
            12  C8x C    24.5720  -10.8159
            13  C8x C    23.3595  -10.1160
            14  C8x C    22.1443  -10.8178
            15  C8x C    22.1444  -12.2178
            16  C1b C    23.3569  -17.9534
            17  C1b C    24.5715  -18.6551
            18  C1b C    25.7678  -17.9652
            19  C1a C    24.7092  -16.9158
            20  N1b N    26.9846  -18.6685
            21  C1a C    28.1621  -17.9894
            22  C8y C    30.9181  -14.0693
            23  C8x C    29.7020  -14.7674
            24  C8x C    32.1283  -14.7674
            25  S4a S    30.9706  -12.6727
            26  C8x C    29.7020  -16.1638
            27  C8x C    32.1283  -16.1638
            28  O1d O    29.5741  -12.6727
            29  O1d O    32.3730  -12.6727
            30  O1d O    30.9648  -11.2763
            31  C8y C    30.9181  -16.8736
            32  C1a C    30.9239  -18.2702
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 1
            19   16  17 1
            20   17  18 1
            21    9  19 1
            22   18  20 1
            23   20  21 1
            24   22  23 1
            25   22  24 2
            26   22  25 1
            27   23  26 2
            28   24  27 1
            29   25  28 2
            30   25  29 2
            31   25  30 1
            32   26  31 1
            33   31  32 1
            34   27  31 2
///
ENTRY       D03642                      Drug
NAME        Daltroban (USAN/INN)
FORMULA     C16H16ClNO4S
EXACT_MASS  353.0489
MOL_WEIGHT  353.8205
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
EFFICACY    Immunosuppressant, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 79094-20-5
            PubChem: 47205878
            PDB-CCD: A90
            LigandBox: D03642
            NIKKAJI: J153.943D
ATOM        23
            1   C8x C     9.0300  -20.2300
            2   C8y C     9.0300  -21.6300
            3   C8x C    10.2424  -22.3300
            4   C8x C    11.4549  -21.6300
            5   C8y C    11.4549  -20.2300
            6   C8x C    10.2424  -19.5300
            7   X   Cl    7.8176  -22.3300
            8   S4a S    12.6860  -19.5190
            9   N1b N    13.8912  -20.2147
            10  C1b C    15.0735  -19.5319
            11  C1b C    16.2675  -20.2212
            12  C8y C    17.4554  -19.5352
            13  C8x C    18.6465  -20.2229
            14  C8x C    19.8590  -19.5229
            15  C8y C    19.8590  -18.1229
            16  C8x C    18.6679  -17.4352
            17  C8x C    17.4555  -18.1352
            18  C1b C    21.0840  -17.4155
            19  C6a C    22.2921  -18.1130
            20  O6a O    23.4730  -17.4310
            21  O6a O    22.2926  -19.5296
            22  O3c O    11.9860  -18.3065
            23  O3c O    13.3860  -18.3065
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23    8  22 2
            24    8  23 2
///
ENTRY       D03643                      Drug
NAME        Dalvastatin (USAN/INN)
FORMULA     C24H31FO3
EXACT_MASS  386.2257
MOL_WEIGHT  386.4995
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
INTERACTION  
DBLINKS     CAS: 132100-55-1
            PubChem: 17397743
            LigandBox: D03643
            NIKKAJI: J413.233E
ATOM        28
            1   C1y C    19.8162  -12.0428
            2   C1x C    19.8162  -13.4430
            3   C1y C    21.0288  -14.1432
            4   O7x O    22.2415  -13.4430
            5   C7x C    22.2415  -12.0428
            6   C1x C    21.0288  -11.3426
            7   C2b C    21.0288  -15.5434
            8   C2b C    19.7995  -16.2534
            9   C2y C    19.7995  -17.6536
            10  C2y C    18.6035  -18.3441
            11  C1x C    18.6035  -19.7443
            12  C1z C    19.8163  -20.4445
            13  C1x C    21.0121  -19.7540
            14  C1z C    21.0121  -18.3538
            15  C8y C    17.4077  -17.6535
            16  C8x C    17.4077  -16.2439
            17  C8x C    16.1951  -15.5437
            18  C8y C    14.9824  -16.2439
            19  C8y C    14.9825  -17.6535
            20  C8x C    16.1951  -18.3537
            21  X   F    13.7717  -15.5449
            22  C1a C    13.7761  -18.3500
            23  O1a O    18.6035  -11.3426
            24  O6a O    23.4729  -11.3316
            25  C1a C    18.6038  -21.1445
            26  C1a C    21.0287  -21.1445
            27  C1a C    21.7121  -17.1413
            28  C1a C    22.0020  -19.3437
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Up
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   10  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   19  22 1
            25    1  23 1 #Down
            26    5  24 2
            27   12  25 1
            28   12  26 1
            29   14  27 1
            30   14  28 1
///
ENTRY       D03644            Mixture   Drug
NAME        Danaparoid sodium (JAN/USAN);
            Orgaran (TN)
COMPONENT   Sodium salts of heparan sulfate [CPD:C00925], Dermatan sulfate [CPD:C00426], Chondroitin sulfate [CPD:C00607]
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 3339
            ATC code: B01AB09
            Product: D03644<JP>
EFFICACY    Anticoagulant, Antithrombotic, Antithrombin III activator
COMMENT     Danaparoid is a low molecular weight heparinoid.
            Danaparoid binds to antithrombin III, and the complex inactivates thrombin powerfully.
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 57459-72-0
            PubChem: 17397744
///
ENTRY       D03645                      Drug
NAME        Daniplestim (USAN/INN)
FORMULA     C564H909N161O166S5
EXACT_MASS  12753.6241
MOL_WEIGHT  12761.5564
SEQUENCE    ANCSIMIDEI IHHLKRPPNP LLDPNNLNSE DMDILMERNL RTPNLLAFVR AVKHLENASG
            IEAILRNLQP CLPSATAAPS RHPIIIKAGD WQEFREKLTF YLVTLEQAQE QQ
            (Disulfide bridge: 3-71)
  TYPE      Peptide
EFFICACY    Antineutropenic, Hematopoietic stimulant
COMMENT     interleukin 3 (IL3) [HSA:3562] [KO:K04736] analog
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
DBLINKS     CAS: 161753-30-6
            PubChem: 17397745
///
ENTRY       D03646                      Drug
NAME        Danofloxacin mesylate (USAN);
            Advocid (TN)
FORMULA     C19H20FN3O3. CH4SO3
EXACT_MASS  453.137
MOL_WEIGHT  453.4845
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01227
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
            veterinary medicine
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 119478-55-6
            PubChem: 47205879
            ChEBI: 181474
            LigandBox: D03646
            NIKKAJI: J555.280J
ATOM        31
            1   C8y C    28.9100  -18.7600
            2   N4y N    30.1700  -19.4600
            3   C8y C    28.9100  -17.4300
            4   C8x C    27.7900  -19.4600
            5   C1y C    30.1700  -20.8600
            6   C8x C    31.2200  -18.7600
            7   C8y C    30.1000  -16.7300
            8   C8x C    27.7200  -16.7300
            9   C8y C    26.6000  -18.7600
            10  C1x C    30.8700  -22.0500
            11  C1x C    29.4700  -22.0500
            12  C8y C    31.2200  -17.4300
            13  O5x O    30.1000  -15.3300
            14  C8y C    26.6000  -17.4300
            15  C6a C    32.4800  -16.7300
            16  X   F    25.3400  -16.7300
            17  O6a O    33.6700  -17.4300
            18  O6a O    32.4800  -15.3300
            19  N1y N    25.3400  -19.5300
            20  C1y C    23.8000  -19.2500
            21  C1x C    24.5000  -18.2700
            22  C1x C    22.5400  -19.9500
            23  C1y C    24.5000  -20.4400
            24  N1y N    23.1700  -21.3500
            25  C1x C    26.0400  -20.8600
            26  C1a C    22.7913  -22.6978
            27  O1d O    38.4639  -16.7977
            28  S4a S    38.4639  -18.1675
            29  C1a C    37.0942  -18.1675
            30  O1d O    39.8337  -18.1675
            31  O1d O    38.4639  -19.5373
BOND        34
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20    2   5 1
            21    2   6 1
            22   20  21 1
            23   20  22 1
            24   20  19 1
            25   21  23 1
            26   22  24 1
            27   19  25 1
            28   23  24 1
            29   23  25 1
            30   24  26 1
            31   27  28 2
            32   28  29 1
            33   28  30 1
            34   28  31 2
///
ENTRY       D03647                      Drug
NAME        Dapiclermin (USAN/INN);
            Axokine (TN)
FORMULA     C945H1482N266O278S3
EXACT_MASS  21100.9169
MOL_WEIGHT  21113.689
SEQUENCE    AFTEHSPLTP HRRDLASRSI WLARKIRSDL TALTESYVKH QGLNKNINLD SADGMPVAST
            DRWSELTEAE RLQENLQAYR TFHVLLARLL EDQQVHFTPT EGDFHQAIHT LLLQVAAFAY
            QIEELMILLE YKIPRNEADG MPINVGDGGL FEKKLWGLKV LQELSQWTVR SIHDLRFISS
            HQTG
  TYPE      Peptide
EFFICACY    Antiobesity
COMMENT     Treatment of overweight and obesity
TARGET      CNTFR [HSA:1271] [KO:K05059]
DBLINKS     CAS: 444069-80-1
            PubChem: 17397746
///
ENTRY       D03648                      Drug
NAME        Dapiprazole hydrochloride (USAN);
            Rev-Eyes (TN)
FORMULA     C19H27N5. HCl
EXACT_MASS  361.2033
MOL_WEIGHT  361.9121
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EX02
            Chemical structure group: DG01140
            Product (DG01140): D03648<US>
EFFICACY    Antiglaucoma, Neuroleptic, alpha-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
DBLINKS     CAS: 72822-13-0
            PubChem: 17397747
            LigandBox: D03648
ATOM        25
            1   X   Cl   35.3769  -18.0919
            2   C1x C    20.5800  -17.1500
            3   C1x C    20.5800  -18.4800
            4   C1x C    21.7700  -19.1800
            5   C8y C    23.0300  -18.4800
            6   N4y N    23.0300  -17.1500
            7   C1x C    21.7700  -16.4500
            8   N5x N    24.3600  -18.9700
            9   N5x N    25.1300  -17.7800
            10  C8y C    24.3600  -16.6600
            11  C1b C    24.7800  -15.3300
            12  C1b C    26.1100  -15.0500
            13  N1y N    27.0900  -16.1700
            14  C1x C    26.6700  -17.5000
            15  C1x C    27.5800  -18.4800
            16  N1y N    28.9800  -18.2000
            17  C1x C    29.4000  -16.8700
            18  C1x C    28.4900  -15.8200
            19  C8y C    29.8900  -19.2500
            20  C8x C    29.1900  -20.5100
            21  C8x C    29.8200  -21.7000
            22  C8x C    31.2200  -21.7000
            23  C8x C    31.9900  -20.5100
            24  C8y C    31.2900  -19.3200
            25  C1a C    32.0600  -18.0600
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   24  25 1
///
ENTRY       D03649                      Drug
NAME        Dapoxetine hydrochloride (USAN)
FORMULA     C21H23NO. HCl
EXACT_MASS  341.1546
MOL_WEIGHT  341.8744
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
REMARK      ATC code: G04BX14
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 129938-20-1
            PubChem: 47205880
            LigandBox: D03649
ATOM        24
            1   X   Cl   20.3942  -20.2397
            2   C8y C    14.7000  -19.0400
            3   O2a O    13.5100  -18.3400
            4   C1b C    12.3200  -19.0400
            5   C1b C    11.1300  -18.3400
            6   C1c C     9.9400  -19.0400
            7   C8y C     8.7500  -18.3400
            8   N1c N     9.9400  -20.4400
            9   C1a C     8.7500  -21.1400
            10  C1a C    11.1300  -21.1400
            11  C8x C     7.5600  -19.0400
            12  C8x C     6.3000  -18.3400
            13  C8x C     6.3000  -16.9400
            14  C8x C     7.4900  -16.2400
            15  C8x C     8.7500  -16.9400
            16  C8x C    14.6886  -20.4400
            17  C8x C    15.8953  -21.1498
            18  C8x C    17.1134  -20.4597
            19  C8y C    17.0548  -19.0597
            20  C8y C    15.9181  -18.3499
            21  C8x C    18.3607  -18.4021
            22  C8x C    18.3392  -17.0029
            23  C8x C    17.2025  -16.2931
            24  C8x C    15.8965  -16.9507
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     6   8 1 #Down
            7     8   9 1
            8     8  10 1
            9     7  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14    7  15 1
            15    2  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20    2  20 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
///
ENTRY       D03650                      Drug
NAME        Darapladib (JAN/USAN)
FORMULA     C36H38F4N4O2S
EXACT_MASS  666.2652
MOL_WEIGHT  666.7711
EFFICACY    Anti-atherosclerotic, Lipoprotein-associated phospholipase A2 (LP-PLA2) inhibitor
COMMENT     Treatment of atherosclerosis
TARGET      PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
DBLINKS     CAS: 356057-34-6
            PubChem: 17397748
            PDB-CCD: 5HV
            LigandBox: D03650
ATOM        47
            1   C8y C    16.8000  -17.7100
            2   N5x N    16.8000  -19.1100
            3   C8y C    18.0124  -19.8100
            4   C8y C    19.2249  -19.1100
            5   C8y C    19.2249  -17.7100
            6   N4y N    18.0124  -17.0100
            7   C1x C    20.5564  -19.5426
            8   C1x C    21.3793  -18.4100
            9   C1x C    20.5564  -17.2774
            10  O5x O    18.0124  -21.2098
            11  C1b C    18.0124  -15.6102
            12  C5a C    19.2080  -14.9198
            13  N1c N    19.2082  -13.5103
            14  C1b C    20.3995  -12.8224
            15  O5a O    20.3951  -15.6053
            16  C1b C    17.9747  -12.7978
            17  C1b C    16.7685  -13.4940
            18  C8y C    21.5844  -13.5065
            19  N1c N    15.5867  -12.8115
            20  C1b C    14.3924  -13.5009
            21  C1a C    13.2047  -12.8150
            22  C1b C    15.5869  -11.4102
            23  C1a C    14.3918  -10.7200
            24  C8x C    21.5845  -14.9098
            25  C8x C    22.7969  -15.6097
            26  C8y C    24.0094  -14.9097
            27  C8x C    24.0093  -13.5064
            28  C8x C    22.7968  -12.8065
            29  C8y C    25.2224  -15.6100
            30  C8x C    25.2225  -17.0098
            31  C8x C    26.4349  -17.7098
            32  C8y C    27.6473  -17.0098
            33  C8x C    27.6473  -15.6100
            34  C8x C    26.4349  -14.9100
            35  C1d C    28.8619  -17.7110
            36  X   F    30.0582  -17.0201
            37  X   F    28.8620  -19.1098
            38  X   F    30.0575  -18.4012
            39  S2a S    15.5876  -17.0100
            40  C1b C    14.3921  -17.7004
            41  C8y C    13.2047  -17.0149
            42  C8x C    13.2046  -15.6102
            43  C8x C    11.9921  -14.9103
            44  C8y C    10.7797  -15.6105
            45  C8x C    10.7799  -17.0152
            46  C8x C    11.9924  -17.7151
            47  X   F     9.5672  -14.9106
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    3  10 2
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 2
            17   13  16 1
            18   16  17 1
            19   14  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   18  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   18  28 1
            31   26  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1
            42    1  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   41  46 1
            51   44  47 1
///
ENTRY       D03651                      Drug
NAME        Darbepoetin alfa (USAN/INN);
            Darbepoetin alfa (genetical recombination) (JAN);
            Darbepoetin alfa (genetical recombination) [Darbepoetin alfa biosimilar 1] (JAN);
            Darbepoetin alfa (genetical recombination) [Darbepoetin alfa biosimilar 2] (JAN);
            Darbepoetin alfa (genetical recombination) [Darbepoetin alfa biosimilar 3] (JAN);
            Aranesp (TN)
FORMULA     C800H1300N228O24S5
EXACT_MASS  14646.6117
MOL_WEIGHT  14656.7202
SEQUENCE    PPRLICDSR VLERYLLEAK EAENITTGCN ETCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQVNET LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGDR
  TYPE      Peptide
REMARK      Therapeutic category: 3999
            ATC code: B03XA02
            Product: D03651<JP/US>
EFFICACY    Anti-anemic, Erythropoietin receptor agonist
  DISEASE   Anemia due to chronic kidney disease [DS:H01642]
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 209810-58-2
            PubChem: 17397749
///
ENTRY       D03652                      Drug
NAME        Darbufelone mesylate (USAN)
FORMULA     C18H24N2O2S. CH4SO3
EXACT_MASS  428.144
MOL_WEIGHT  428.566
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
EFFICACY    Anti-inflammatory, Arachidonate 5-lipoxygenase inhibitor, COX-2 inhibitor
TARGET      ALOX5 [HSA:240] [KO:K00461]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 139340-56-0
            PubChem: 17397750
            LigandBox: D03652
ATOM        28
            1   C8y C    24.1743  -18.4259
            2   C8x C    24.1743  -19.8440
            3   C8y C    25.4026  -20.5531
            4   C8x C    26.6306  -19.8440
            5   C8y C    26.6306  -18.4259
            6   C8y C    25.4026  -17.7168
            7   C1d C    22.9463  -17.7168
            8   C1d C    27.8602  -17.7160
            9   C1a C    29.0898  -18.4259
            10  C1a C    27.8602  -16.2987
            11  C1a C    21.7174  -18.4263
            12  C1a C    22.9463  -16.2987
            13  C2b C    25.4026  -21.9712
            14  O1a O    25.4026  -16.4405
            15  C1a C    29.0907  -17.0077
            16  C1a C    21.7163  -17.0077
            17  C2y C    26.6128  -22.6698
            18  C5x C    26.5668  -24.0518
            19  N1x N    27.8647  -24.5234
            20  C2y C    28.7143  -23.4346
            21  S2x S    27.9413  -22.2902
            22  O5x O    25.3885  -24.8478
            23  N2a N    30.1166  -23.4826
            24  O1d O    34.2687  -19.4722
            25  S4a S    34.2687  -20.8517
            26  C1a C    32.8894  -20.8517
            27  O1d O    35.6483  -20.8517
            28  O1d O    34.2687  -22.2312
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1
            17   13  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   18  22 2
            24   20  23 2
            25   24  25 2
            26   25  26 1
            27   25  27 1
            28   25  28 2
///
ENTRY       D03653                      Drug
NAME        Darglitazone sodium (USAN)
FORMULA     C23H19N2O4S. Na
EXACT_MASS  442.0963
MOL_WEIGHT  442.4627
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
EFFICACY    Hypoglycemic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 149904-87-0
            PubChem: 47205881
            LigandBox: D03653
ATOM        31
            1   Z   Na   35.0696  -23.4583 #+
            2   C8x C    28.9800  -19.8100
            3   C8y C    28.9800  -21.2100
            4   C8x C    30.1700  -21.9100
            5   C8x C    31.4300  -21.2100
            6   C8y C    31.4300  -19.8100
            7   C8x C    30.1700  -19.1100
            8   C5a C    27.7900  -21.9100
            9   C1b C    26.6000  -21.2100
            10  C1b C    32.6200  -19.1100
            11  C1y C    33.8100  -19.8100
            12  C5x C    33.8100  -21.2100
            13  N1x N    35.0700  -21.7000 #-
            14  C5x C    35.9800  -20.6500
            15  S2x S    35.2100  -19.4600
            16  O5x O    37.3800  -20.6500
            17  O5x O    32.6200  -21.9800
            18  O5a O    27.7900  -23.3100
            19  C1b C    25.4100  -21.9100
            20  C8y C    24.2200  -21.2100
            21  C8y C    24.2200  -19.8100
            22  O2x O    22.8900  -19.3900
            23  C8y C    22.0500  -20.5100
            24  N5x N    22.8200  -21.6300
            25  C1a C    25.3400  -18.9700
            26  C8y C    20.6500  -20.5100
            27  C8x C    19.9500  -19.2500
            28  C8x C    18.5500  -19.2500
            29  C8x C    17.8500  -20.5100
            30  C8x C    18.5500  -21.7000
            31  C8x C    19.9500  -21.7000
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   14  16 2
            17   12  17 2
            18    8  18 2
            19    9  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   20  24 1
            26   21  25 1
            27   23  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
///
ENTRY       D03654                      Drug
NAME        Darifenacin (USAN/INN)
FORMULA     C28H30N2O2
EXACT_MASS  426.2307
MOL_WEIGHT  426.55
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BD10
            Chemical structure group: DG00482
            Product (DG00482): D01699<US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 133099-04-4
            PubChem: 17397751
            ChEBI: 391960
            LigandBox: D03654
ATOM        32
            1   C1x C    25.0600  -22.1200
            2   C1x C    26.4600  -22.1200
            3   C1y C    26.8926  -20.7885
            4   C1x C    25.7600  -19.9656
            5   N1y N    24.6274  -20.7885
            6   C1b C    23.4276  -20.0900
            7   C1b C    22.2151  -20.7900
            8   C8y C    21.0027  -20.0900
            9   C8x C    19.7903  -20.7900
            10  C8y C    18.5778  -20.0900
            11  C1d C    28.0924  -20.0900
            12  C8y C    29.3049  -20.7900
            13  C8y C    28.0899  -18.6901
            14  C8x C    29.2861  -17.9965
            15  C8x C    29.2835  -16.5965
            16  C8x C    28.0697  -15.8988
            17  C8x C    26.8735  -16.5924
            18  C8x C    26.8761  -17.9924
            19  C8x C    29.3049  -22.1900
            20  C8x C    30.5173  -22.8900
            21  C8x C    31.7297  -22.1900
            22  C8x C    31.7297  -20.7900
            23  C8x C    30.5173  -20.0900
            24  C8x C    21.0027  -18.6900
            25  C8x C    19.7903  -17.9900
            26  C8y C    18.5778  -18.6900
            27  O2x O    17.2463  -18.2574
            28  C1x C    16.4234  -19.3900
            29  C1x C    17.2463  -20.5226
            30  C5a C    31.1249  -18.4800
            31  O5a O    32.3296  -19.2341
            32  N1a N    31.1747  -17.0802
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    3  11 1 #Down
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26    8  24 1
            27   24  25 2
            28   25  26 1
            29   26  10 2
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   10  29 1
            34   11  30 1
            35   30  31 2
            36   30  32 1
///
ENTRY       D03655                      Drug
NAME        Darodipine (USAN/INN)
FORMULA     C19H21N3O5
EXACT_MASS  371.1481
MOL_WEIGHT  371.3871
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
EFFICACY    Antihypertensive, Bronchodilator, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 72803-02-2
            PubChem: 17397752
            LigandBox: D03655
            NIKKAJI: J22.967I
ATOM        27
            1   C1y C     9.7763   -6.4487
            2   C2y C    10.9861   -5.7370
            3   C2y C     8.5665   -5.7370
            4   C8y C     9.7763   -8.8682
            5   C2y C    10.9861   -4.3849
            6   C7a C    12.1958   -6.4487
            7   C2y C     8.5665   -4.3849
            8   C7a C     7.4279   -6.3775
            9   C8x C    10.9861   -9.5798
            10  C8y C     8.5665   -9.5798
            11  N1x N     9.7763   -3.6733
            12  C1a C    12.1958   -3.6733
            13  O7a O    13.3345   -5.7370
            14  O6a O    12.1958   -7.8008
            15  C1a C     7.4279   -3.6733
            16  O7a O     6.2182   -5.7370
            17  O6a O     7.4279   -7.8008
            18  C8x C    10.9861  -10.8608
            19  C8y C     8.5665  -10.8608
            20  C1b C    14.5442   -6.4487
            21  C1b C     5.0084   -6.3775
            22  C8x C     9.7763  -11.5724
            23  C1a C    15.7826   -5.7471
            24  N5x N     7.3483   -9.1840
            25  O2x O     6.5953  -10.2203
            26  N5x N     7.3483  -11.2566
            27  C1a C     3.8421   -5.6454
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   13  20 1
            20   16  21 1
            21   18  22 2
            22    7  11 1
            23   19  22 1
            24   20  23 1
            25   10  24 2
            26   24  25 1
            27   25  26 1
            28   19  26 2
            29   21  27 1
///
ENTRY       D03656                      Drug
NAME        Darunavir (USAN/INN)
FORMULA     C27H37N3O7S
EXACT_MASS  547.2352
MOL_WEIGHT  547.6636
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J05AE10
            Chemical structure group: DG00659
            Product (DG00659): D06478<JP/US>
            Product (mixture): D10832<JP/US> D11382<JP/US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 206361-99-1
            PubChem: 17397753
            ChEBI: 367163
            PDB-CCD: 017
            LigandBox: D03656
            NIKKAJI: J2.037.394F
ATOM        38
            1   C1y C    33.7636  -15.0281
            2   N1c N    25.3035  -15.6573
            3   C1b C    26.4921  -14.9581
            4   S4a S    24.1149  -14.9581
            5   C1c C    27.7506  -15.6573
            6   C8y C    22.8564  -15.6573
            7   C1c C    28.9392  -14.9581
            8   C1b C    28.9392  -13.5598
            9   N1b N    30.1278  -15.6573
            10  C8y C    27.7506  -12.8606
            11  C7a C    31.3164  -14.9581
            12  C8x C    26.4921  -13.5598
            13  C8x C    27.7506  -11.4622
            14  O7a O    32.5750  -15.6573
            15  O6a O    31.3164  -13.5598
            16  C8x C    25.3035  -12.8606
            17  C8x C    26.4921  -10.7631
            18  C8x C    25.3035  -11.4622
            19  C8x C    22.8564  -17.0557
            20  C8x C    21.6678  -17.7549
            21  C8y C    20.4792  -17.0557
            22  C8x C    20.4792  -15.6573
            23  C8x C    21.6678  -14.9581
            24  C1b C    25.3035  -18.1057
            25  O1a O    27.6807  -17.0557
            26  O3c O    25.0938  -13.9793
            27  O3c O    23.1361  -13.9793
            28  C1y C    35.1016  -15.4482
            29  C1y C    35.9144  -14.3276
            30  O2x O    35.0951  -13.1837
            31  C1x C    33.7471  -13.6107
            32  C1x C    35.9900  -16.5811
            33  C1x C    37.2570  -16.0851
            34  O2x O    37.2562  -14.7512
            35  N1a N    19.2207  -17.7549
            36  C1c C    26.5170  -18.7664
            37  C1a C    26.5170  -20.1664
            38  C1a C    27.7330  -18.0439
BOND        41
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   16  18 2
            17   17  18 1
            18    6  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23    6  23 1
            24    2  24 1
            25    5  25 1 #Down
            26    4  26 2
            27    4  27 2
            28    1  14 1 #Up
            29    1  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33    1  31 1
            34   28  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   21  35 1
            39   24  36 1
            40   36  37 1
            41   36  38 1
///
ENTRY       D03657                      Drug
NAME        Dasantafil (USAN/INN)
FORMULA     C22H28BrN5O5
EXACT_MASS  521.1274
MOL_WEIGHT  522.3922
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
EFFICACY    Impotence therapy, Phosphodiesterase V inhibitor
COMMENT     Treatment of erectile dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
INTERACTION  
DBLINKS     CAS: 569351-91-3
            PubChem: 17397754
            LigandBox: D03657
ATOM        33
            1   N4y N    24.1134  -15.4334
            2   C8y C    24.1134  -16.8357
            3   N4y N    25.3278  -17.5368
            4   C8y C    26.5423  -16.8357
            5   C8y C    26.5423  -15.4334
            6   C8y C    25.3278  -14.7323
            7   N5x N    27.8759  -17.2690
            8   C8y C    28.7002  -16.1346
            9   N4y N    27.8759  -15.0001
            10  O5x O    25.3278  -13.3302
            11  C1b C    22.8990  -14.7323
            12  C1a C    21.7016  -15.4238
            13  O5x O    22.8990  -17.5368
            14  C1b C    25.3278  -18.9389
            15  C1b C    26.5253  -19.6304
            16  O1a O    27.7145  -18.9439
            17  N1b N    30.0731  -16.1346
            18  C1b C    27.8759  -13.6001
            19  C8y C    29.0849  -12.9020
            20  C8x C    30.2617  -13.5813
            21  C8x C    31.4741  -12.8812
            22  C8y C    31.4739  -11.4812
            23  C8y C    30.2971  -10.8019
            24  C8x C    29.0848  -11.5020
            25  X   Br   30.2968   -9.3801
            26  O2a O    32.7062  -10.7694
            27  C1a C    33.9111  -11.4648
            28  C1y C    30.7650  -17.3320
            29  C1y C    32.1650  -17.3315
            30  O1a O    32.8646  -16.1188
            31  C1x C    30.3328  -18.6636
            32  C1x C    31.4657  -19.4861
            33  C1x C    32.5981  -18.6628
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15    3  14 1
            16   14  15 1
            17   15  16 1
            18    8  17 1
            19    9  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   23  25 1
            28   22  26 1
            29   26  27 1
            30   28  17 1 #Up
            31   28  29 1
            32   29  30 1 #Down
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   29  33 1
///
ENTRY       D03658                      Drug
NAME        Dasatinib (JAN/INN)
FORMULA     C22H26ClN7O2S
EXACT_MASS  487.1557
MOL_WEIGHT  488.0055
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02950  FMO3 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA02
            Chemical structure group: DG00714
            Product (DG00714): D03658<JP> D06414<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      BCR-ABL [HSA:25] [KO:K06619]
            KIT (CD117) [HSA:3815] [KO:K05091]
            SRC [HSA:6714] [KO:K05704]
            LCK [HSA:3932] [KO:K05856]
            YES1 [HSA:7525] [KO:K05705]
            FYN [HSA:2534] [KO:K05703]
            EPHA2 [HSA:1969] [KO:K05103]
            PDGFRB [HSA:5159] [KO:K05089]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], FMO3 [HSA:2328], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 302962-49-8
            PubChem: 17397755
            ChEBI: 49375
            PDB-CCD: 1N1
            LigandBox: D03658
            NIKKAJI: J2.086.852J
ATOM        33
            1   C8y C    29.9758  -20.2312
            2   N5x N    29.9758  -21.6365
            3   C8y C    31.1928  -22.3391
            4   N5x N    32.4099  -21.6365
            5   C8y C    32.4099  -20.2312
            6   C8x C    31.1928  -19.5285
            7   N1b N    28.7588  -19.5285
            8   N1y N    33.6457  -19.5175
            9   C1a C    31.1928  -23.7443
            10  C1x C    34.8554  -20.2158
            11  C1x C    36.0723  -19.5131
            12  N1y N    36.0723  -18.1078
            13  C1x C    34.8626  -17.4094
            14  C1x C    33.6456  -18.1122
            15  C8y C    27.5611  -20.2171
            16  S2x S    26.4562  -19.3972
            17  C8y C    25.3351  -20.1946
            18  C8x C    25.7470  -21.5073
            19  N5x N    27.1227  -21.5212
            20  C5a C    24.1269  -19.5122
            21  N1b N    22.9324  -20.2145
            22  O5a O    24.1153  -18.0801
            23  C8y C    21.6793  -19.5047
            24  C8y C    21.6676  -18.0848
            25  C8x C    20.4448  -17.3923
            26  C8x C    19.2336  -18.1050
            27  C8x C    19.2453  -19.5249
            28  C8y C    20.4681  -20.2175
            29  X   Cl   22.8702  -17.3774
            30  C1a C    20.4093  -21.5897
            31  C1b C    37.2948  -17.4017
            32  C1b C    38.5114  -18.1038
            33  O1a O    39.6948  -17.4204
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16    7  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
            33   28  30 1
            34   12  31 1
            35   31  32 1
            36   32  33 1
///
ENTRY       D03659                      Drug
NAME        Dazadrol maleate (USAN)
FORMULA     C15H14ClN3O. C4H4O4
EXACT_MASS  403.0935
MOL_WEIGHT  403.8163
EFFICACY    Antidepressant
DBLINKS     CAS: 25387-70-6
            PubChem: 47205882
            LigandBox: D03659
            NIKKAJI: J243.789I
ATOM        28
            1   C8x C    21.2825  -16.0608
            2   C8y C    21.2825  -17.4560
            3   C8x C    22.4938  -18.1537
            4   C8x C    23.6980  -17.4560
            5   C8y C    23.6980  -16.0608
            6   C8x C    22.4938  -15.3631
            7   C1d C    24.9069  -15.3641
            8   C8y C    26.1147  -16.0627
            9   C8x C    26.1081  -17.4558
            10  C8x C    27.3161  -18.1546
            11  C8x C    28.5948  -17.4577
            12  C8x C    28.5258  -16.0625
            13  N5x N    27.3182  -15.3639
            14  C2y C    24.9047  -13.9749
            15  N2x N    26.0536  -13.1378
            16  C1x C    25.6124  -11.7863
            17  C1x C    24.1909  -11.7883
            18  N1x N    23.7535  -13.1410
            19  X   Cl   20.0380  -18.1755
            20  O1a O    23.6945  -14.6641
            21  C6a C    35.1585  -14.6855
            22  C2b C    34.4872  -13.5274
            23  O6a O    34.5622  -15.9187
            24  O6a O    36.5015  -14.6793
            25  C2b C    32.8793  -13.5335
            26  C6a C    32.2141  -14.6977
            27  O6a O    30.8711  -14.6977
            28  O6a O    32.8918  -15.9248
BOND        29
            1    11  12 1
            2    12  13 2
            3    13   8 1
            4     6   1 1
            5     7  14 1
            6     5   7 1
            7     7   8 1
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    8   9 2
            14    9  10 1
            15   10  11 2
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21    2  19 1
            22    7  20 1
            23   21  22 1
            24   21  23 1
            25   21  24 2
            26   22  25 2
            27   25  26 1
            28   26  27 1
            29   26  28 2
///
ENTRY       D03660                      Drug
NAME        Dazepinil hydrochloride (USAN)
FORMULA     C17H18N2. HCl
EXACT_MASS  286.1237
MOL_WEIGHT  286.7992
EFFICACY    Antidepressant
DBLINKS     CAS: 75991-49-0
            PubChem: 17397756
            LigandBox: D03660
ATOM        20
            1   C2y C    27.8875  -17.1153
            2   N1y N    27.0439  -16.0038
            3   C1y C    27.3797  -14.6446
            4   C1x C    28.6429  -14.0655
            5   N2x N    29.2958  -17.1406
            6   C8y C    29.8987  -14.6889
            7   C8y C    30.1857  -16.0600
            8   C8x C    31.5193  -16.4979
            9   C8x C    32.5653  -15.5618
            10  C8x C    32.2784  -14.1907
            11  C8x C    30.9446  -13.7529
            12  C1a C    27.2519  -18.3672
            13  C8y C    26.3171  -13.7645
            14  C8x C    26.3171  -12.3621
            15  C8x C    25.1025  -11.6608
            16  C8x C    23.8879  -12.3621
            17  C8x C    23.8879  -13.7645
            18  C8x C    25.1025  -14.4657
            19  C1a C    25.6439  -16.0038
            20  X   Cl   32.3820  -18.0876
BOND        21
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 1
            14    3  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
///
ENTRY       D03661                      Drug
NAME        Dazmegrel (USAN/INN)
FORMULA     C16H17N3O2
EXACT_MASS  283.1321
MOL_WEIGHT  283.3251
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
EFFICACY    Platelet aggregation inhibitor, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 76894-77-4
            PubChem: 17397757
            LigandBox: D03661
            NIKKAJI: J23.271H
ATOM        21
            1   C8x C    24.3196  -16.2013
            2   C8x C    24.3196  -14.7991
            3   C8x C    25.5114  -14.0980
            4   C8y C    26.7733  -14.7991
            5   C8y C    26.7733  -16.2013
            6   C8x C    25.5114  -16.9024
            7   N4y N    28.0353  -14.3785
            8   C8y C    28.8766  -15.5002
            9   C8y C    28.0353  -16.6219
            10  C1a C    30.2787  -15.5002
            11  C1b C    28.0353  -18.0219
            12  N4y N    29.2590  -18.7291
            13  C8x C    29.2590  -20.1291
            14  C8x C    30.5905  -20.5618
            15  N5x N    31.4134  -19.4291
            16  C8x C    30.5905  -18.2965
            17  C1b C    28.0353  -12.9785
            18  C1b C    29.2862  -12.2565
            19  C6a C    30.4760  -12.9439
            20  O6a O    31.6664  -12.2568
            21  O6a O    30.4758  -14.3498
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19    7  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
///
ENTRY       D03662                      Drug
NAME        Dazopride fumarate (USAN)
FORMULA     C15H23ClN4O2. C4H4O4
EXACT_MASS  442.1619
MOL_WEIGHT  442.8939
CLASS       Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
EFFICACY    Prokinetic, Serotonin receptor antagonist
COMMENT     Stimulant (peristaltic)
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 81957-25-7
            PubChem: 17397758
            LigandBox: D03662
ATOM        30
            1   C6a C    23.4272  -14.4920
            2   C2b C    24.6231  -15.1251
            3   O6a O    22.1610  -15.1251
            4   O6a O    23.4272  -13.0850
            5   C2b C    25.8190  -14.4920
            6   C6a C    27.0150  -15.1251
            7   O6a O    28.2109  -14.4920
            8   O6a O    27.0150  -16.5321
            9   C1y C    16.3221  -15.7583
            10  N1b N    15.0558  -15.0548
            11  C5a C    13.8599  -15.7583
            12  C8y C    12.6640  -15.0548
            13  O5a O    13.8599  -17.1652
            14  C8x C    11.4681  -15.7583
            15  C8y C    10.2018  -15.0548
            16  C8y C    10.2018  -13.7182
            17  C8x C    11.4681  -13.0147
            18  C8y C    12.6640  -13.7182
            19  O2a O    13.8599  -13.0147
            20  N1a N     9.0059  -13.0147
            21  X   Cl    9.0059  -15.7583
            22  C1x C    16.3221  -17.1652
            23  N1y N    17.6587  -17.6577
            24  N1y N    18.5029  -16.5321
            25  C1x C    17.7290  -15.3362
            26  C1b C    19.9098  -16.5321
            27  C1a C    20.6133  -17.7984
            28  C1b C    18.0808  -18.9943
            29  C1a C    19.4174  -19.3460
            30  C1a C    13.8427  -11.6201
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  13 2
            9    12  14 2
            10   14  15 1
            11   15  16 2
            12   16  17 1
            13   17  18 2
            14   18  12 1
            15   18  19 1
            16   16  20 1
            17   15  21 1
            18    9  10 1
            19   10  11 1
            20   11  12 1
            21    9  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    9  25 1
            26   24  26 1
            27   26  27 1
            28   23  28 1
            29   28  29 1
            30   19  30 1
///
ENTRY       D03663                      Drug
NAME        Dazoxiben hydrochloride (USAN)
FORMULA     C12H12N2O3. HCl
EXACT_MASS  268.0615
MOL_WEIGHT  268.6962
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
EFFICACY    Antithrombotic, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 74226-22-5
            PubChem: 17397759
            LigandBox: D03663
            NIKKAJI: J358.650B
ATOM        18
            1   X   Cl   36.5700  -14.9846
            2   C8x C    24.8500  -14.1400
            3   C8y C    24.8500  -15.5400
            4   C8x C    26.0624  -16.2400
            5   C8x C    27.2749  -15.5400
            6   C8y C    27.2749  -14.1400
            7   C8x C    26.0624  -13.4400
            8   C6a C    23.6376  -16.2400
            9   O6a O    22.4421  -15.5496
            10  O6a O    23.6375  -17.6398
            11  O2a O    28.5060  -13.4290
            12  C1b C    29.7112  -14.1247
            13  C1b C    30.8935  -13.4419
            14  N4y N    32.0875  -14.1312
            15  C8x C    32.0875  -15.5312
            16  C8x C    33.4190  -15.9638
            17  N5x N    34.2419  -14.8312
            18  C8x C    33.4190  -13.6986
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   14  18 1
///
ENTRY       D03664                      Drug
NAME        Debrisoquin sulfate (USAN);
            Declinax (TN)
FORMULA     (C10H13N3)2. H2SO4
EXACT_MASS  448.1893
MOL_WEIGHT  448.5391
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C02CC04
            Chemical structure group: DG00259
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 581-88-4
            PubChem: 17397760
            ChEBI: 50973
            LigandBox: D03664
            NIKKAJI: J398.429J
ATOM        31
            1   C8x C     5.5051   -9.1214
            2   C8x C     5.5051  -10.5211
            3   C8x C     6.7173  -11.2210
            4   C8y C     7.9295  -10.5211
            5   C8y C     7.9295   -9.1214
            6   C8x C     6.7173   -8.4216
            7   C1x C     9.1417  -11.2210
            8   C1x C    10.3539  -10.5211
            9   N1y N    10.3539   -9.1214
            10  C1x C     9.1417   -8.4216
            11  C2c C    11.5687   -8.4201
            12  N1a N    12.7830   -9.1210
            13  N2a N    11.5687   -7.0218
            14  S4a S    19.5002   -8.9369
            15  O1d O    20.9001   -8.9369
            16  O1d O    18.1003   -8.9767
            17  O1d O    19.5631  -10.3368
            18  O1d O    19.5037   -7.5369
            19  C8x C     5.5051   -9.1214
            20  C8x C     5.5051  -10.5211
            21  C8x C     6.7173  -11.2210
            22  C8y C     7.9295  -10.5211
            23  C8y C     7.9295   -9.1214
            24  C8x C     6.7173   -8.4216
            25  C1x C     9.1417   -8.4216
            26  N1y N    10.3539   -9.1214
            27  C1x C    10.3539  -10.5211
            28  C1x C     9.1417  -11.2210
            29  C2c C    11.5687   -8.4201
            30  N1a N    12.7830   -9.1210
            31  N2a N    11.5687   -7.0218
BOND        32
            1    14  15 1
            2    14  16 1
            3    14  17 2
            4    14  18 2
            5     1   2 1
            6     2   3 2
            7     3   4 1
            8     4   5 2
            9     5   6 1
            10    1   6 2
            11    4   7 1
            12    7   8 1
            13    8   9 1
            14    9  10 1
            15    5  10 1
            16    9  11 1
            17   11  12 1
            18   11  13 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   19  24 2
            25   22  28 1
            26   28  27 1
            27   27  26 1
            28   26  25 1
            29   23  25 1
            30   26  29 1
            31   29  30 1
            32   29  31 2
BRACKET     1     4.5500  -11.9700    4.5500   -5.6700
            1    14.9100   -5.6700   14.9100  -11.9700
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  11  12  13
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D03665                      Drug
NAME        Decitabine (USAN/INN);
            Dacogen (TN)
FORMULA     C8H12N4O4
EXACT_MASS  228.0859
MOL_WEIGHT  228.2053
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      ATC code: L01BC08
            Product: D03665<US>
            Product (mixture): D11848<US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Myelodysplastic syndromes [DS:H01481]
COMMENT     Cytidine [CPD:C00475] analog
TARGET      DNMT [HSA:1786 1788 1789] [KO:K00558 K17398 K17399]
INTERACTION  
DBLINKS     CAS: 2353-33-5
            PubChem: 17397761
            LigandBox: D03665
            NIKKAJI: J91.053H
ATOM        16
            1   C1y C    27.5800  -21.1400
            2   C1x C    28.9800  -21.1400
            3   C1y C    29.4000  -19.8100
            4   O2x O    28.2800  -18.9700
            5   C1y C    27.1600  -19.8100
            6   C1b C    25.8300  -19.3900
            7   O1a O    26.7400  -22.2600
            8   O1a O    24.7800  -20.3000
            9   N4y N    30.7330  -19.3820
            10  C8y C    31.9454  -20.0820
            11  N5x N    33.1578  -19.3820
            12  C8y C    33.1578  -17.9820
            13  N5x N    31.9454  -17.2820
            14  C8x C    30.7330  -17.9820
            15  O5x O    31.9455  -21.4898
            16  N1a N    34.3832  -17.2743
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     1   7 1 #Down
            8     6   8 1
            9     3   9 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   10  15 2
            17   12  16 1
///
ENTRY       D03666                      Drug
NAME        Declenperone (USAN/INN)
FORMULA     C22H24FN3O2
EXACT_MASS  381.1853
MOL_WEIGHT  381.4433
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Sedative (veterinary)
INTERACTION  
DBLINKS     CAS: 63388-37-4
            PubChem: 17397762
            LigandBox: D03666
            NIKKAJI: J19.433F
ATOM        28
            1   C8x C    20.7285  -14.2951
            2   C8y C    20.7285  -15.6965
            3   C8x C    21.9421  -16.3973
            4   C8x C    23.1559  -15.6965
            5   C8y C    23.1559  -14.2951
            6   C8x C    21.9421  -13.5943
            7   X   F    19.5148  -16.3973
            8   C5a C    24.3883  -13.5833
            9   C1y C    25.5949  -14.2798
            10  O5a O    24.3880  -12.1930
            11  C1x C    25.5953  -15.6961
            12  C1x C    26.8092  -16.3966
            13  N1y N    28.0228  -15.6954
            14  C1x C    28.0223  -14.2790
            15  C1x C    26.8084  -13.5786
            16  C1b C    29.2299  -16.3973
            17  C1b C    30.4437  -15.6965
            18  C1b C    31.6575  -16.3973
            19  N4y N    32.8712  -15.6965
            20  C8y C    34.1775  -16.1583
            21  C8y C    35.0176  -15.0593
            22  N4x N    34.2321  -13.9206
            23  C8y C    32.9064  -14.3157
            24  C8x C    34.7162  -17.4522
            25  C8x C    36.1060  -17.6326
            26  C8x C    36.9463  -16.5335
            27  C8x C    36.4075  -15.2397
            28  O5x O    31.7650  -13.4433
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   19  23 1
            26   20  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   21  27 1
            31   23  28 2
///
ENTRY       D03667                      Drug
NAME        Decoquinate (USP/INN);
            Deccox (TN)
FORMULA     C24H35NO5
EXACT_MASS  417.2515
MOL_WEIGHT  417.5384
EFFICACY    Coccidiostat (for poultry)
COMMENT     veterinary medicine
DBLINKS     CAS: 18507-89-6
            PubChem: 17397763
            LigandBox: D03667
            NIKKAJI: J10.996G
ATOM        30
            1   C8y C    32.3014  -15.0197
            2   C8y C    32.3014  -16.4085
            3   C8y C    33.5055  -14.3102
            4   C8x C    31.0971  -14.3340
            5   C8x C    31.0971  -17.1062
            6   N5x N    33.5174  -17.1002
            7   C8y C    34.7157  -15.0136
            8   C8y C    29.9108  -15.0197
            9   C8y C    29.9108  -16.4085
            10  C8x C    34.6978  -16.3430
            11  C7a C    35.9021  -14.3163
            12  O2a O    28.7186  -17.0882
            13  O7a O    37.0884  -15.0017
            14  O6a O    35.8960  -12.9510
            15  C1b C    38.5132  -14.0778
            16  C1a C    39.7944  -14.7315
            17  O1a O    33.5012  -12.8868
            18  O2a O    28.6723  -14.3051
            19  C1b C    27.4845  -14.9911
            20  C1b C    27.4959  -16.3733
            21  C1b C    26.2728  -14.2917
            22  C1a C    26.2637  -17.0756
            23  C1b C    25.0772  -14.9821
            24  C1a C    23.8733  -14.2870
            25  C1b C    27.4845  -14.9911
            26  C1b C    26.2728  -14.2917
            27  C1b C    27.4845  -14.9911
            28  C1b C    26.2728  -14.2917
            29  C1b C    27.4845  -14.9911
            30  C1b C    26.2728  -14.2917
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 1
            16    8   9 1
            17   15  16 1
            18    3  17 1
            19    8  18 1
            20   12  20 1
            21   20  22 1
            22   23  24 1
            23   18  19 1
            24   19  21 1
            25   21  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  23 1
BRACKET     1    25.9000  -15.6100   25.9000  -13.8600
            1    27.5800  -13.8600   27.5800  -15.6100
            1  4
  ORIGINAL  1   19  21
  REPEAT    1   25  26  27  28  29  30
///
ENTRY       D03668                      Drug
NAME        Dectaflur (USAN/INN)
FORMULA     C18H37N. HF
EXACT_MASS  287.2988
MOL_WEIGHT  287.4994
EFFICACY    Dental caries prophylactic
DBLINKS     CAS: 36505-83-6
            PubChem: 17397764
            LigandBox: D03668
            NIKKAJI: J244.573E
ATOM        20
            1   C1a C    19.9697  -15.3300
            2   C1b C    21.1822  -14.6300
            3   C1b C    22.3946  -15.3300
            4   C1b C    23.6070  -14.6300
            5   C2b C    24.8195  -15.3300
            6   C2b C    26.0319  -14.6300
            7   C1b C    27.2444  -15.3300
            8   C1b C    28.5268  -14.6300
            9   N1a N    30.0192  -15.3300
            10  X   F    33.3901  -15.3300
            11  C1b C    27.2444  -15.3300
            12  C1b C    28.5268  -14.6300
            13  C1b C    27.2444  -15.3300
            14  C1b C    28.5268  -14.6300
            15  C1b C    27.2444  -15.3300
            16  C1b C    28.5268  -14.6300
            17  C1b C    22.3946  -15.3300
            18  C1b C    23.6070  -14.6300
            19  C1b C    22.3946  -15.3300
            20  C1b C    23.6070  -14.6300
BOND        18
            1     1   2 1
            2     5   6 2
            3     6   7 1
            4     7   8 1
            5     8  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  16 1
            11   16   9 1
            12    2   3 1
            13    3   4 1
            14    4  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20   5 1
BRACKET     1    26.8800  -16.3100   26.8800  -14.2800
            1    28.5600  -14.2800   28.5600  -16.3100
            1  4
  ORIGINAL  1    7   8
  REPEAT    1   11  12  13  14  15  16
            2    22.1900  -16.2400   22.1900  -14.4200
            2    23.8000  -14.4200   23.8000  -16.2400
            2  3
  ORIGINAL  2    3   4
  REPEAT    2   17  18  19  20
///
ENTRY       D03669                      Drug
NAME        Deferasirox (JAN/USAN/INN);
            Exjade (TN);
            Jadenu (TN)
FORMULA     C21H15N3O4
EXACT_MASS  373.1063
MOL_WEIGHT  373.3615
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03184  UGT1A3 substrate
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01641  CYP2C8 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 3929
            ATC code: V03AC03
            Product: D03669<JP/US>
EFFICACY    Antidote (iron), Chelating agent
COMMENT     Treatment of iron overload
METABOLISM  Enzyme: UGT1A1 [HSA:54658], UGT1A3 [HSA:54659]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2C8 [HSA:1558]
            CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 201530-41-8
            PubChem: 17397765
            ChEBI: 49005
            PDB-CCD: JBL
            LigandBox: D03669
ATOM        28
            1   N5x N     8.9600  -13.9300
            2   C8y C     8.9600  -15.3300
            3   N5x N    10.2915  -15.7626
            4   N4y N    11.1144  -14.6300
            5   C8y C    10.2915  -13.4974
            6   C8y C    12.5144  -14.6300
            7   C8x C    13.2182  -15.8492
            8   C8x C    14.6182  -15.8492
            9   C8y C    15.3183  -14.6368
            10  C8x C    14.6145  -13.4177
            11  C8x C    13.2145  -13.4176
            12  C6a C    16.7300  -14.6370
            13  O6a O    17.4331  -13.4194
            14  O6a O    17.4269  -15.8442
            15  C8y C     7.7476  -16.0300
            16  C8x C     6.5521  -15.3396
            17  C8x C     5.3396  -16.0395
            18  C8x C     5.3394  -17.4395
            19  C8x C     6.5349  -18.1299
            20  C8y C     7.7474  -17.4300
            21  O1a O     8.9766  -18.1400
            22  C8y C    10.2915  -12.0974
            23  C8x C    11.4973  -11.4012
            24  C8x C    11.4974  -10.0012
            25  C8x C    10.2850   -9.3012
            26  C8x C     9.0791   -9.9973
            27  C8y C     9.0791  -11.3973
            28  O1a O     7.8771  -12.0915
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    9  12 1
            14   12  13 2
            15   12  14 1
            16    2  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24    5  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
///
ENTRY       D03670                      Drug
NAME        Deferoxamine (USAN)
FORMULA     C25H48N6O8
EXACT_MASS  560.3534
MOL_WEIGHT  560.684
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
REMARK      Same as: C06940
            ATC code: V03AC01
            Chemical structure group: DG01159
            Product (DG01159): D01186<JP/US>
EFFICACY    Antidote (iron), Chelating agent
INTERACTION  
DBLINKS     CAS: 70-51-9
            PubChem: 17397766
            ChEBI: 4356
            LigandBox: D03670
            NIKKAJI: J10.199K
ATOM        39
            1   C5a C    24.0376  -15.6561
            2   C1a C    22.1361  -16.3589
            3   N1c N    25.2554  -16.3589
            4   O5a O    24.0376  -14.2584
            5   C1b C    26.4650  -15.6561
            6   O1b O    25.2554  -17.7566
            7   C1b C    27.6828  -16.3589
            8   C1b C    28.8924  -15.6561
            9   C1b C    30.1102  -16.3589
            10  C1b C    31.3200  -15.6561
            11  N1b N    32.5295  -16.3589
            12  C5a C    33.7393  -15.6561
            13  C1b C    34.9571  -16.3589
            14  O5a O    33.7393  -14.2584
            15  C1b C    36.1667  -15.6561
            16  C5a C    37.9445  -16.3589
            17  N1c N    39.1540  -15.6561
            18  O5a O    37.9445  -17.7566
            19  C1b C    40.3719  -16.3589
            20  O1b O    39.1540  -14.2584
            21  C1b C    41.6024  -15.6800
            22  C1b C    42.8149  -16.3800
            23  N1a N    44.0273  -15.6800
            24  C5a C    24.0376  -15.6561
            25  N1c N    25.2554  -16.3589
            26  O5a O    24.0376  -14.2584
            27  C1b C    26.4650  -15.6561
            28  O1b O    25.2554  -17.7566
            29  C1b C    27.6828  -16.3589
            30  C1b C    28.8924  -15.6561
            31  C1b C    30.1102  -16.3589
            32  C1b C    31.3200  -15.6561
            33  N1b N    32.5295  -16.3589
            34  C5a C    33.7393  -15.6561
            35  C1b C    34.9571  -16.3589
            36  O5a O    33.7393  -14.2584
            37  C1b C    36.1667  -15.6561
            38  C1b C    40.3719  -16.3589
            39  C1b C    41.6024  -15.6800
BOND        38
            1    16  17 1
            2    16  18 2
            3    17  20 1
            4    22  23 1
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     3   5 1
            9     3   6 1
            10    5   7 1
            11    7   8 1
            12    8   9 1
            13    9  10 1
            14   10  11 1
            15   11  12 1
            16   12  13 1
            17   12  14 2
            18   13  15 1
            19   15  24 1
            20   24  25 1
            21   24  26 2
            22   25  27 1
            23   25  28 1
            24   27  29 1
            25   29  30 1
            26   30  31 1
            27   31  32 1
            28   32  33 1
            29   33  34 1
            30   34  35 1
            31   34  36 2
            32   35  37 1
            33   37  16 1
            34   17  19 1
            35   19  21 1
            36   21  38 1
            37   38  39 1
            38   39  22 1
BRACKET     1    23.5200  -18.1300   23.5200  -13.6500
            1    36.4000  -13.6500   36.4000  -18.1300
            1  2
  ORIGINAL  1    1   3   4   5   6   7   8   9  10  11  12  13  14  15
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37
            2    40.2500  -17.2900   40.2500  -15.3300
            2    41.7900  -15.3300   41.7900  -17.2900
            2  2
  ORIGINAL  2   19  21
  REPEAT    2   38  39
///
ENTRY       D03671                      Drug
NAME        Deflazacort (USAN/INN);
            Emflaza (TN)
FORMULA     C25H31NO6
EXACT_MASS  441.2151
MOL_WEIGHT  441.5167
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: H02AB13
            Product: D03671<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Duchenne muscular dystrophy [DS:H01963]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 14484-47-0
            PubChem: 17397767
            LigandBox: D03671
            NIKKAJI: J83.648F
ATOM        32
            1   C2x C     8.1200  -22.3300
            2   C5x C     8.1200  -23.7300
            3   C2x C     9.3324  -24.4300
            4   C2y C    10.5449  -23.7300
            5   C1z C    10.5449  -22.3300
            6   C2x C     9.3324  -21.6300
            7   C1x C    11.7573  -24.4300
            8   C1x C    12.9697  -23.7300
            9   C1y C    12.9697  -22.3300
            10  C1y C    11.7573  -21.6300
            11  C1y C    14.1822  -21.6300
            12  C1z C    14.1822  -20.2300
            13  C1x C    12.9697  -19.5300
            14  C1y C    11.7573  -20.2300
            15  C1x C    16.6070  -21.6300
            16  C1y C    16.6070  -20.2300
            17  C1z C    15.3946  -19.5300
            18  O5x O     6.9076  -24.4300
            19  C5a C    15.3946  -17.7800
            20  O5a O    16.6111  -17.0777
            21  C1b C    14.1862  -17.0823
            22  O7a O    12.9927  -17.7716
            23  C7a C    11.8044  -17.0855
            24  C1a C    10.6137  -17.7732
            25  O6a O    11.8042  -15.6802
            26  C1a C    14.1822  -18.8300
            27  O1a O    10.5469  -19.5312
            28  C1a C    10.5449  -20.9300
            29  O2x O    18.0070  -20.2300
            30  N2x N    16.6070  -18.8300
            31  C2y C    18.0070  -18.8300
            32  C1a C    18.9884  -17.8485
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 1 #Up
            23   19  20 2
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 2
            29   12  26 1 #Up
            30   14  27 1 #Up
            31    5  28 1 #Up
            32   16  29 1 #Down
            33   17  30 1 #Down
            34   30  31 2
            35   31  29 1
            36   31  32 1
///
ENTRY       D03672                      Drug
NAME        Delequamine hydrochloride (USAN)
FORMULA     C18H26N2O3S. HCl
EXACT_MASS  386.1431
MOL_WEIGHT  386.9366
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
EFFICACY    Impotence therapy adjunct, alpha-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 119942-75-5
            PubChem: 17397768
            LigandBox: D03672
ATOM        25
            1   C1x C    28.5233  -20.6987
            2   C1x C    28.5233  -19.2955
            3   N1y N    29.7161  -18.5939
            4   C1y C    30.9790  -19.2955
            5   C1y C    30.9790  -20.6987
            6   C1x C    29.7161  -21.4003
            7   C1x C    32.1717  -18.5939
            8   C1y C    33.3644  -19.2955
            9   N1y N    33.3644  -20.6987
            10  C1x C    32.1717  -21.4003
            11  C8y C    34.6273  -18.5939
            12  C8y C    35.8200  -19.2955
            13  C1x C    35.8200  -20.6987
            14  C1x C    34.6273  -21.4003
            15  C8x C    34.6273  -17.1907
            16  C8x C    35.8200  -16.4891
            17  C8y C    37.0128  -17.1907
            18  C8x C    37.0128  -18.5939
            19  O2a O    38.2055  -16.4891
            20  C1a C    39.3982  -17.1907
            21  S4a S    29.7688  -16.9808
            22  C1a C    29.7688  -15.5776
            23  O3c O    28.3829  -16.9893
            24  O3c O    31.1893  -17.0421
            25  X   Cl   43.6692  -19.9287
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   11  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  12 2
            22   17  19 1
            23   19  20 1
            24    3  21 1
            25   21  22 1
            26   21  23 2
            27   21  24 2
///
ENTRY       D03673                      Drug
NAME        Deligoparin sodium (USAN/INN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Anti-inflammatory, Antithrombin III activator
COMMENT     Heparin sodium [DR:D02112] salt. Molecular weight is approximately 3,200 daltons +- 650 daltons.
            Low molecular weight heparin (LMWH)
            Treatment of inflammatory bowel disease
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 17397769
            NIKKAJI: J209.198D
///
ENTRY       D03674                      Drug
NAME        Enoxaparin sodium (JAN/USP/INN);
            Lovenox (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 3339
            ATC code: B01AB05
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
COMMENT     Sodium salt of a low-molecular weight Heparin [CPD:C00374] obtained by alkaline depolymerization of the benzyl ester of Heparin from porcine mucosa.
            Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 679809-58-6
            PubChem: 17397770
///
ENTRY       D03675                      Drug
NAME        Delmadinone acetate (USAN)
FORMULA     C23H27ClO4
EXACT_MASS  402.1598
MOL_WEIGHT  402.9111
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
REMARK      Chemical structure group: DG02935
EFFICACY    Androgen receptor antagonist
COMMENT     Progestin
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 13698-49-2
            PubChem: 17397771
            LigandBox: D03675
            NIKKAJI: J8.444A
ATOM        28
            1   C1y C    34.5419  -20.1300
            2   C1y C    33.3732  -19.4415
            3   C1y C    35.7104  -19.4589
            4   C2x C    34.5419  -21.4837
            5   C1z C    32.1988  -20.1185
            6   C1x C    33.3848  -18.0936
            7   C1z C    35.7278  -18.1109
            8   C1x C    38.0535  -19.4878
            9   C2y C    33.3616  -22.1549
            10  C2y C    32.1931  -21.4722
            11  C2x C    31.0244  -19.4358
            12  C1x C    34.5651  -17.4225
            13  C1z C    36.9080  -17.4514
            14  C1a C    35.6873  -16.8266
            15  C1x C    38.0708  -18.1399
            16  C2x C    31.0244  -22.1489
            17  C2x C    29.8443  -20.1185
            18  C5x C    29.8443  -21.4722
            19  O5x O    28.6756  -22.1489
            20  X   Cl   33.4235  -23.5558
            21  C1a C    32.1988  -18.7297
            22  C5a C    36.9080  -16.0514
            23  O5a O    38.1159  -15.3539
            24  C1a C    35.6727  -15.3385
            25  O7a O    38.1204  -16.7514
            26  C7a C    39.3453  -17.4589
            27  C1a C    40.5663  -16.7546
            28  O6a O    39.3447  -18.8300
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   16  18 1
            18   18  19 2
            19    7  12 1
            20    9  10 1
            21   13  15 1
            22   17  18 1
            23    9  20 1
            24    5  21 1 #Up
            25   13  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   13  25 1 #Down
            29   25  26 1
            30   26  27 1
            31   26  28 2
///
ENTRY       D03677                      Drug
NAME        Deltibant (USAN/INN)
FORMULA     C128H194N40O28S2
EXACT_MASS  2803.4428
MOL_WEIGHT  2805.2912
EFFICACY    Analgesic, Anti-inflammatory, Bradykinin receptor antagonist
TARGET      BDKRB2 [HSA:624] [KO:K03916]
DBLINKS     CAS: 140661-97-8
            PubChem: 17397773
///
ENTRY       D03678                      Drug
NAME        Fuchsin, basic (USP)
FORMULA     C19H16N3R. HCl
EFFICACY    Anti-infective (topical)
COMMENT     Rosaniline (CAS 632-99-5) (R = -CH3)
            Pararosaniline (CAS 569-61-9) (R = -H)
DBLINKS     PubChem: 17397774
ATOM        24
            1   C2x C    22.8200  -13.9300
            2   C2x C    22.8200  -15.3300
            3   C2y C    24.0324  -16.0300
            4   C2x C    25.2449  -15.3300
            5   C2x C    25.2449  -13.9300
            6   C2y C    24.0324  -13.2300
            7   C2c C    24.0324  -17.4298
            8   C8y C    22.8032  -18.1397
            9   C8y C    25.2280  -18.1202
            10  C8x C    21.5992  -17.4446
            11  C8x C    20.3868  -18.1446
            12  C8y C    20.3869  -19.5446
            13  C8x C    21.5908  -20.2397
            14  C8x C    22.8032  -19.5397
            15  C8x C    25.2281  -19.5297
            16  C8x C    26.4406  -20.2296
            17  C8y C    27.6530  -19.5295
            18  C8y C    27.6529  -18.1200
            19  C8x C    26.4404  -17.4201
            20  N2a N    24.0324  -11.8302
            21  N1a N    19.1683  -20.2483
            22  N1a N    28.8635  -20.2282
            23  R   R    28.8588  -17.4237
            24  X   Cl   34.8600  -17.1500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    9  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    9  19 1
            22    6  20 2
            23   12  21 1
            24   17  22 1
            25   18  23 1
///
ENTRY       D03679                      Drug
NAME        Delucemine hydrochloride (USAN)
FORMULA     C16H17F2N. HCl
EXACT_MASS  297.1096
MOL_WEIGHT  297.7706
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Neuroprotectant, NMDA receptor antagonist
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 186495-99-8
            PubChem: 17397775
            LigandBox: D03679
ATOM        20
            1   C8x C    23.6674  -15.6911
            2   C8x C    23.6674  -17.0920
            3   C8y C    24.8806  -17.7925
            4   C8x C    26.0938  -17.0920
            5   C8y C    26.0938  -15.6911
            6   C8x C    24.8806  -14.9906
            7   C8x C    28.5202  -17.0920
            8   C8y C    28.5202  -15.6911
            9   C1c C    27.3070  -14.9906
            10  C8y C    29.7335  -17.7925
            11  C8x C    30.9467  -17.0920
            12  C8x C    30.9467  -15.6911
            13  C8x C    29.7335  -14.9906
            14  C1b C    27.3070  -13.5897
            15  C1b C    28.5223  -12.8881
            16  X   F    24.8806  -19.1932
            17  X   F    29.7335  -19.1931
            18  N1b N    29.7069  -13.5722
            19  C1a C    30.8958  -12.8859
            20  X   Cl   33.1233  -16.2520
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    3  16 1
            18   10  17 1
            19   15  18 1
            20   18  19 1
///
ENTRY       D03680                      Drug
NAME        Demeclocycline (USP);
            Demethylchlortetracycline (JAN)
FORMULA     C21H21ClN2O8
EXACT_MASS  464.0986
MOL_WEIGHT  464.853
SOURCE      Streptomyces aureofaciens [TAX:1894]
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: D06AA01 J01AA01
            Chemical structure group: DG00396
            Product (DG00396): D00290<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 127-33-3
            PubChem: 17397776
            ChEBI: 4392
            LigandBox: D03680
            NIKKAJI: J3.262J
ATOM        32
            1   C1y C    35.2619  -18.2923
            2   C1z C    35.2503  -19.6742
            3   C1y C    36.4630  -17.6043
            4   C1x C    34.0550  -17.5927
            5   C2y C    34.0550  -20.3739
            6   C5x C    36.4455  -20.3739
            7   O1a O    35.2503  -21.0676
            8   C2y C    37.6582  -18.3040
            9   N1c N    36.4689  -16.2050
            10  C1y C    32.8481  -18.2923
            11  C2y C    32.8481  -19.6859
            12  O1a O    34.0609  -21.7790
            13  C2y C    37.6524  -19.6917
            14  O5x O    36.4398  -21.7731
            15  O1a O    38.8710  -17.6103
            16  C1a C    37.6875  -15.5113
            17  C1a C    35.2619  -15.4996
            18  C1y C    31.6355  -17.5927
            19  C5x C    31.6472  -20.3913
            20  C5a C    38.8535  -20.3913
            21  C8y C    30.4286  -18.3040
            22  O1a O    31.6355  -16.1234
            23  C8y C    30.4344  -19.6976
            24  O5x O    31.6590  -21.7906
            25  N1a N    40.0720  -19.7033
            26  O5a O    38.8477  -21.7963
            27  C8y C    29.2158  -17.6043
            28  C8y C    29.2333  -20.4030
            29  C8x C    28.0030  -18.3157
            30  X   Cl   29.2100  -16.1992
            31  C8x C    28.0147  -19.7149
            32  O1a O    29.2450  -21.8080
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32    8  13 2
            33   10  11 1
            34   21  23 2
            35   29  31 1
///
ENTRY       D03681                      Drug
NAME        Demecycline (USAN/INN)
FORMULA     C21H22N2O8
EXACT_MASS  430.1376
MOL_WEIGHT  430.408
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 987-02-0
            PubChem: 17397777
            LigandBox: D03681
            NIKKAJI: J7.210I
ATOM        31
            1   C1y C    23.0119  -16.6823
            2   C1z C    23.0003  -18.0642
            3   C1y C    24.2130  -15.9943
            4   C1x C    21.8050  -15.9827
            5   C2y C    21.8050  -18.7639
            6   C5x C    24.1955  -18.7639
            7   O1a O    23.0003  -19.4576
            8   C2y C    25.4082  -16.6940
            9   N1c N    24.2189  -14.5950
            10  C1y C    20.5981  -16.6823
            11  C2y C    20.5981  -18.0759
            12  O1a O    21.8109  -20.1690
            13  C2y C    25.4024  -18.0817
            14  O5x O    24.1898  -20.1631
            15  O1a O    26.6210  -16.0003
            16  C1a C    25.4375  -13.9013
            17  C1a C    23.0119  -13.8896
            18  C1y C    19.3855  -15.9827
            19  C5x C    19.3972  -18.7813
            20  C5a C    26.6035  -18.7813
            21  C8y C    18.1786  -16.6940
            22  O1a O    19.3855  -14.5134
            23  C8y C    18.1844  -18.0876
            24  O5x O    19.4090  -20.1806
            25  N1a N    27.8220  -18.0933
            26  O5a O    26.5977  -20.1863
            27  C8x C    16.9658  -15.9943
            28  C8y C    16.9833  -18.7930
            29  C8x C    15.7530  -16.7057
            30  C8x C    15.7647  -18.1049
            31  O1a O    16.9950  -20.1980
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   28  30 2
            30   28  31 1
            31    8  13 2
            32   10  11 1
            33   21  23 2
            34   29  30 1
///
ENTRY       D03682                      Drug
NAME        Denileukin diftitox (USAN/INN);
            Denileukin difitox (genetical recombination) (JAN);
            Ontak (TN);
            Remitoro (TN)
FORMULA     C2560H4036N678O799S17
EXACT_MASS  57605.128
MOL_WEIGHT  57640.606
REMARK      Therapeutic category: 4291
            ATC code: L01XX29
            Product: D03682<JP>
EFFICACY    Antineoplastic, Biological response modifier
  DISEASE   Cutaneous T-cell lymphoma (CD25 express) [DS:H01463]
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
INTERACTION  
DBLINKS     CAS: 173146-27-5
            PubChem: 17397778
///
ENTRY       D03683                      Drug
NAME        Denofungin (USAN)
EFFICACY    Antibacterial, Antifungal
DBLINKS     CAS: 11056-13-6
            PubChem: 17397779
///
ENTRY       D03684                      Drug
NAME        Denosumab (USAN);
            Denosumab (genetical recombination) (JAN);
            Prolia (TN);
            Ranmark (TN);
            Xgeva (TN)
FORMULA     C6404H9912N1724O2004S50
EXACT_MASS  144631.2737
MOL_WEIGHT  144720.8225
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: M05BX04
            Product: D03684<JP/US>
EFFICACY    Osteoporosis agent, Anti-RANKL antibody
  DISEASE   Osteoporosis [DS:H01593]
            Multiple myeloma [DS:H00010]
            Giant cell tumor of bone [DS:H01470]
COMMENT     Monoclonal antibody
TARGET      TNFSF11 (RANKL, CD254) [HSA:8600] [KO:K05473]
INTERACTION  
DBLINKS     CAS: 615258-40-7
            PubChem: 17397780
///
ENTRY       D03685                      Drug
NAME        Denufosol tetrasodium (USAN)
FORMULA     C18H23N5O21P4. 4Na
EXACT_MASS  860.9427
MOL_WEIGHT  861.2502
EFFICACY    Expectorant, P2Y2 receptor agonist
COMMENT     Treatment of rhinitis, URI and lung disease, cystic fibrosis, retinal detachment and edema
TARGET      P2RY2 [HSA:5029] [KO:K04269]
DBLINKS     CAS: 318250-11-2
            PubChem: 17397781
            LigandBox: D03685
ATOM        52
            1   C1y C    20.2832  -14.7461
            2   O2x O    19.1131  -13.9384
            3   C1y C    17.9834  -14.8016
            4   C1x C    18.4553  -16.1428
            5   C1y C    19.8767  -16.1085
            6   N4y N    39.8330  -14.0192
            7   C1y C    38.2717  -14.6424
            8   O2x O    37.1356  -13.7916
            9   C1y C    37.8407  -15.8892
            10  C1y C    36.0285  -14.5840
            11  C1y C    36.4597  -15.8892
            12  O1a O    38.6447  -17.0254
            13  C1b C    34.7116  -14.1587
            14  O1a O    36.0168  -17.2060
            15  O2b O    33.6803  -15.0910
            16  P1b P    32.2818  -15.0910
            17  O2c O    30.8894  -15.0910
            18  O1c O    32.2761  -16.4836 #-
            19  O1c O    32.2761  -13.6984
            20  P1b P    29.4966  -15.0851
            21  O2c O    28.1042  -15.0851
            22  O1c O    29.4910  -16.4778 #-
            23  O1c O    29.4910  -13.6867
            24  P1b P    26.7058  -15.0793
            25  O1c O    26.7700  -16.4719 #-
            26  O2c O    25.3132  -15.1376
            27  O1c O    26.7700  -13.6809
            28  C8y C    41.0366  -14.7430
            29  N4x N    42.2573  -14.0658
            30  C8y C    42.2813  -12.6699
            31  C8x C    41.0844  -11.9513
            32  C8x C    39.8636  -12.6285
            33  O5x O    43.4828  -12.0030
            34  O5x O    41.0126  -16.1413
            35  P1b P    23.9172  -15.1376
            36  O2b O    22.5212  -15.1376
            37  O1c O    23.9168  -13.7687
            38  O1c O    23.9177  -16.5604 #-
            39  C1b C    21.6279  -14.2732
            40  N4y N    16.6531  -14.4046
            41  O1a O    20.7260  -17.2199
            42  C8x C    16.6513  -12.9985
            43  C8x C    15.4413  -12.3024
            44  C8y C    14.2333  -13.0021
            45  N5x N    14.2354  -14.4102
            46  C8y C    15.4455  -15.1065
            47  O5x O    15.4474  -16.5170
            48  N1a N    13.0202  -12.3041
            49  Z   Na   23.6837  -17.7465 #+
            50  Z   Na   26.4060  -17.8163 #+
            51  Z   Na   29.1981  -17.8163 #+
            52  Z   Na   32.0600  -17.8163 #+
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1 #Down
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   10  11 1
            28    6  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33    6  32 1
            34   30  33 2
            35   28  34 2
            36   26  35 1
            37   35  36 1
            38   35  37 2
            39   35  38 1
            40   36  39 1
            41    1  39 1 #Down
            42    3  40 1 #Down
            43    5  41 1 #Up
            44   40  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   40  46 1
            50   46  47 2
            51   44  48 1
///
ENTRY       D03686                      Drug
NAME        Depelestat (USAN/INN)
FORMULA     C282H412N74O75S6
EXACT_MASS  6226.9024
MOL_WEIGHT  6231.1295
SEQUENCE    H-Glu Ala Cys Asn Leu Pro Ile Val Arg Gly Pro Cys Ile Ala Phe Phe
            Pro Arg Trp Ala Phe Asp Ala Val Lys Gly Lys Cys Val Leu Phe Pro
            Tyr Gly Gly Cys Gln Gly Asn Gly Asn Lys Phe Tyr Ser Glu Lys Glu
            Cys Arg Glu Tyr Cys Gly Val Pro-OH
            (Disulfide bridge: 3-53, 12-36, 28-49)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Elastase inhibitor
COMMENT     Treatment of bronchopulmonary inflammatory damage, specifically Cystic Fibrosis
TARGET      ELANE [HSA:1991] [KO:K01327]
DBLINKS     CAS: 506433-25-6
            PubChem: 17397782
///
ENTRY       D03687                      Drug
NAME        Depreotide (USAN/INN)
FORMULA     C65H96N16O12S2
EXACT_MASS  1356.6835
MOL_WEIGHT  1357.6877
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     nuclear medicine imaging agent used in the detection and localization of somatostatin receptor expressing tumors
INTERACTION  
DBLINKS     CAS: 161982-62-3
            PubChem: 47205883
            LigandBox: D03687
ATOM        95
            1   C1y C     9.5900  -14.3500
            2   C5x C     9.5900  -15.7500
            3   O5x O    10.8024  -16.4500
            4   O5x O    12.0149  -15.7500
            5   C5x C    12.0149  -14.3500
            6   N1y N    10.8024  -13.6500
            7   O5x O    13.2273  -16.4500
            8   C5x C    14.4397  -15.7500
            9   N1x N    14.4397  -14.3500
            10  C1y C    13.2273  -13.6500
            11  N1x N     8.3776  -16.4500
            12  C1y C     8.3776  -17.8500
            13  C5x C     9.5900  -18.5500
            14  O5x O    10.8024  -17.8500
            15  N1x N     9.5900  -19.9500
            16  C1y C    10.8024  -20.6500
            17  C5x C    12.0149  -19.9500
            18  O5x O    12.0149  -18.5500
            19  N1x N    13.2273  -20.6500
            20  C1y C    14.4397  -19.9500
            21  C5x C    14.4397  -18.5500
            22  O5x O    13.2273  -17.8500
            23  N1x N    15.6522  -17.8500
            24  C1y C    15.6522  -16.4500
            25  C1b C    10.8024  -22.0498
            26  C1b C     7.3976  -13.3000
            27  C8x C     4.7824  -15.7550
            28  C8x C     5.9697  -16.4404
            29  C1b C     7.1821  -18.5404
            30  C8y C     5.9947  -17.8549
            31  C8y C     3.5452  -16.4833
            32  C8x C     3.5702  -17.8978
            33  C8x C     4.7949  -18.5763
            34  C8y C     7.3975  -11.9002
            35  C8x C     8.6267  -11.1902
            36  C8x C     8.6265   -9.7902
            37  C8x C     7.4139   -9.0904
            38  C8x C     6.1847   -9.8004
            39  C8x C     6.1849  -11.2004
            40  C1a C    10.8024  -12.2502
            41  O1a O     2.3290  -15.8020
            42  C8y C     9.5732  -22.7597
            43  C8y C     8.3047  -22.1949
            44  C8y C     7.3756  -23.2268
            45  N4x N     8.0699  -24.4293
            46  C8x C     9.4281  -24.1406
            47  C8x C     7.8721  -20.8635
            48  C8x C     6.5027  -20.5724
            49  C8x C     5.5736  -21.6043
            50  C8x C     6.0062  -22.9358
            51  C1b C    15.6373  -20.6415
            52  C1b C    16.8256  -19.9555
            53  C1b C    18.0164  -20.6431
            54  C1b C    19.2060  -19.9563
            55  N1a N    20.3961  -20.6435
            56  C1c C    16.8853  -15.7378
            57  C1a C    18.0915  -16.4340
            58  C1a C    16.8850  -14.3501
            59  C1b C    13.2273  -12.2500
            60  O5a O    14.4418  -11.5488
            61  C5a C    14.4418  -10.1488
            62  C1b C    13.2293   -9.4488
            63  S2a S    12.0149  -10.1500
            64  C1b C    12.0149  -11.5500
            65  N1b N    15.6373   -9.4584
            66  C1b C    16.8256  -10.1445
            67  C1c C    18.0164   -9.4568
            68  C5a C    19.2061  -10.1437
            69  O5a O    20.3961   -9.4564
            70  N1b N    19.2063  -11.5498
            71  N1a N    18.0164   -8.0502
            72  C1c C    20.3990  -12.2384
            73  C5a C    21.5846  -11.5538
            74  O5a O    22.7769  -12.2422
            75  N1b N    21.5847  -10.1502
            76  C1c C    22.7786   -9.4608
            77  C5a C    22.7787   -8.0503
            78  N1b N    23.9696   -7.3626
            79  O5a O    21.5448   -7.3376
            80  C1c C    25.1544   -8.0466
            81  C5a C    26.3469   -7.3579
            82  N1a N    27.5358   -8.0442
            83  O5a O    26.3470   -5.9503
            84  C1b C    20.3993  -13.6497
            85  C1b C    23.9649  -10.1458
            86  C1b C    25.1546   -9.4498
            87  C1b C    26.3486  -10.1392
            88  C1b C    27.5349   -9.4542
            89  C1b C    28.7268  -10.1424
            90  N1a N    29.9158   -9.4559
            91  S1a S    23.9689  -11.5497
            92  C1b C    21.5898  -14.3370
            93  C1b C    22.7742  -13.6531
            94  C1b C    23.9671  -14.3419
            95  N1a N    25.1557  -13.6556
BOND        99
            1     1   2 1
            2     2   3 2
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    2  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   23  24 1
            24   24   8 1
            25   16  25 1 #Up
            26    1  26 1 #Down
            27   27  28 2
            28   12  29 1 #Down
            29   29  30 1
            30   30  28 1
            31   27  31 1
            32   31  32 2
            33   32  33 1
            34   30  33 2
            35   26  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   34  39 1
            42    6  40 1
            43   31  41 1
            44   25  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   42  46 2
            50   43  47 2
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   44  50 2
            55   20  51 1 #Down
            56   51  52 1
            57   52  53 1
            58   53  54 1
            59   54  55 1
            60   24  56 1 #Down
            61   56  57 1
            62   56  58 1
            63   10  59 1 #Down
            64   60  61 2
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   59  64 1
            69   61  65 1
            70   65  66 1
            71   66  67 1
            72   67  68 1
            73   68  69 2
            74   68  70 1
            75   67  71 1 #Down
            76   70  72 1
            77   72  73 1
            78   73  74 2
            79   73  75 1
            80   75  76 1
            81   76  77 1
            82   77  78 1
            83   77  79 2
            84   78  80 1
            85   80  81 1
            86   81  82 1
            87   81  83 2
            88   72  84 1 #Down
            89   76  85 1 #Down
            90   80  86 1 #Down
            91   86  87 1
            92   87  88 1
            93   88  89 1
            94   89  90 1
            95   85  91 1
            96   84  92 1
            97   92  93 1
            98   93  94 1
            99   94  95 1
///
ENTRY       D03688                      Drug
NAME        Deprostil (USAN/INN)
FORMULA     C21H38O4
EXACT_MASS  354.277
MOL_WEIGHT  354.524
EFFICACY    Antisecretory (gastric acid)
COMMENT     Prostaglandin derivative
DBLINKS     CAS: 33813-84-2
            PubChem: 47205884
            LigandBox: D03688
            NIKKAJI: J17.485H
ATOM        25
            1   C1y C    18.9700  -24.9200
            2   C1y C    18.9700  -23.5200
            3   C5x C    17.6385  -23.0874
            4   C1x C    16.8156  -24.2200
            5   C1x C    17.6385  -25.3526
            6   O5x O    17.2097  -21.7678
            7   C1b C    20.1824  -25.6200
            8   C1b C    21.3949  -24.9200
            9   C1d C    22.6073  -25.6200
            10  C1b C    23.8197  -24.9200
            11  C1b C    25.0322  -25.6200
            12  C1b C    26.2446  -24.9200
            13  C1b C    27.4570  -25.6200
            14  C1a C    28.6695  -24.9200
            15  C1b C    20.1824  -22.8200
            16  C1b C    21.3949  -23.5200
            17  C1b C    22.6073  -22.8200
            18  C1b C    23.8197  -23.5200
            19  C1b C    25.0322  -22.8200
            20  C1b C    26.2446  -23.5200
            21  C6a C    27.4570  -22.8200
            22  O6a O    28.6695  -23.5200
            23  O6a O    27.4570  -21.4201
            24  O1a O    23.5973  -26.6099
            25  C1a C    21.6174  -26.6099
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     1   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    2  15 1 #Down
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24    9  24 1
            25    9  25 1
///
ENTRY       D03689                      Drug
NAME        Deracoxib (USAN)
FORMULA     C17H14F3N3O3S
EXACT_MASS  397.0708
MOL_WEIGHT  397.3716
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Coxibs
            Veterinary (For oral use in dogs only)
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 169590-41-4
            PubChem: 17397783
            ChEBI: 73032
            LigandBox: D03689
ATOM        27
            1   N4y N    25.6200  -17.5000
            2   C8y C    25.6200  -18.9000
            3   C8x C    26.9500  -19.3200
            4   C8y C    27.7900  -18.2000
            5   N5x N    26.9500  -17.0800
            6   C1c C    29.1900  -18.2000
            7   X   F    29.8900  -19.3900
            8   X   F    29.8900  -17.0100
            9   C8y C    24.5000  -19.7400
            10  C8y C    24.5000  -16.6600
            11  C8y C    22.0500  -15.2600
            12  C8x C    22.0500  -16.6600
            13  C8x C    23.2400  -17.3600
            14  C8x C    24.5000  -15.2600
            15  C8x C    23.2400  -14.5600
            16  C8x C    22.0500  -19.7400
            17  C8y C    22.0500  -21.1400
            18  C8y C    23.2400  -21.8400
            19  C8x C    24.5000  -21.1400
            20  C8x C    23.2400  -19.0400
            21  S4a S    20.8347  -14.5649
            22  N1a N    19.6223  -13.8649
            23  O3c O    21.5347  -13.3525
            24  O3c O    20.1347  -15.7774
            25  X   F    23.2228  -23.2399
            26  O2a O    20.8347  -21.8351
            27  C1a C    19.6463  -21.1423
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 1
            9     2   9 1
            10    1  10 1
            11   11  12 2
            12   12  13 1
            13   13  10 2
            14   10  14 1
            15   14  15 2
            16   11  15 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19   9 1
            21    9  20 2
            22   16  20 1
            23   11  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 2
            27   18  25 1
            28   17  26 1
            29   26  27 1
///
ENTRY       D03690                      Drug
NAME        Desciclovir (USAN/INN)
FORMULA     C8H11N5O2
EXACT_MASS  209.0913
MOL_WEIGHT  209.2052
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Acyclovir type
            Active form of prodrug: Aciclovir [DR:D00222]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 84408-37-7
            PubChem: 17397784
            LigandBox: D03690
            NIKKAJI: J22.040J
ATOM        15
            1   N4y N    24.1398  -15.4872
            2   C8y C    25.3861  -15.0123
            3   C8y C    25.4112  -13.6136
            4   N5x N    24.0671  -13.2241
            5   C8x C    23.2813  -14.3821
            6   N5x N    26.6897  -15.6726
            7   C8y C    27.8785  -14.9345
            8   N5x N    27.8336  -13.5359
            9   C8x C    26.5999  -12.8756
            10  N1a N    29.1221  -15.5998
            11  C1b C    24.1398  -16.8872
            12  O2a O    22.9424  -17.5784
            13  C1b C    21.7397  -16.8837
            14  C1b C    20.5559  -17.5670
            15  O1a O    19.3630  -16.8780
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    3   9 1
            11    7  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
///
ENTRY       D03691                      Drug
NAME        Descinolone acetonide (USAN)
FORMULA     C24H31FO5
EXACT_MASS  418.2156
MOL_WEIGHT  418.4983
REMARK      Same as: C14653
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 2135-14-0
            PubChem: 17397785
            ChEBI: 34672
            LigandBox: D03691
            NIKKAJI: J7.331H
ATOM        30
            1   C2x C    18.6900  -29.1900
            2   C5x C    18.6900  -30.5200
            3   C2x C    19.8800  -31.2200
            4   C2y C    21.0700  -30.5200
            5   C1z C    21.0700  -29.1900
            6   C2x C    19.8800  -28.4900
            7   C1x C    22.2600  -31.2200
            8   C1x C    23.4500  -30.5200
            9   C1y C    23.4500  -29.1900
            10  C1z C    22.2600  -28.4900
            11  C1y C    24.5000  -28.4900
            12  C1z C    24.5000  -27.1600
            13  C1x C    23.4500  -26.4600
            14  C1y C    22.2600  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.5700  -31.2200
            19  C1a C    21.0700  -27.7900
            20  X   F    22.2600  -29.8200
            21  O1a O    21.0700  -26.4600
            22  C1a C    24.5000  -25.7600
            23  C5a C    25.6900  -24.8500
            24  O2x O    27.0900  -25.5500
            25  O5a O    26.8800  -24.2200
            26  C1a C    24.5000  -24.2200
            27  O2x O    28.2800  -27.1600
            28  C1z C    28.4900  -25.5500
            29  C1a C    29.8900  -25.5500
            30  C1a C    28.4900  -24.2200
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   16  27 1 #Down
            31   24  28 1
            32   28  27 1
            33   28  29 1
            34   28  30 1
///
ENTRY       D03692                      Drug
NAME        Desirudin (USAN/INN);
            Iprivask (TN)
FORMULA     C287H440N80O110S6
EXACT_MASS  6958.962
MOL_WEIGHT  6963.4245
SEQUENCE    VVYTDCTESG QNLCLCEGSN VCGQGNKCIL GSDGEKNQCV TGEGTPKPQS HNDGDFEEIP
            EEYLQ (Disulfide bridge: 6-14, 16-28, 22-39)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
REMARK      ATC code: B01AE01
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Peptide
            Hirudin derivative
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 120993-53-5
            PubChem: 17397786
            ChEBI: 140427
///
ENTRY       D03693                      Drug
NAME        Desloratadine (JAN/USP/INN);
            Clarinex (TN)
FORMULA     C19H19ClN2
EXACT_MASS  310.1237
MOL_WEIGHT  310.8206
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            ATC code: R06AX27
            Product: D03693<JP/US>
            Product (mixture): D10850<US>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
  DISEASE   Allergic rhinitis [DS:H01360]
COMMENT     Treatment of seasonal allergic rhinitis
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 100643-71-8
            PubChem: 17397787
            ChEBI: 291342
            LigandBox: D03693
ATOM        22
            1   C1x C    15.9600  -18.2700
            2   C8y C    15.1200  -17.1500
            3   C8y C    15.4000  -15.7500
            4   C2y C    16.7300  -15.1900
            5   C1x C    17.3600  -18.2700
            6   C8y C    17.9200  -15.8200
            7   C8y C    18.2700  -17.2200
            8   C8x C    14.4200  -14.8400
            9   C8x C    13.0900  -15.1900
            10  C8y C    12.7400  -16.5900
            11  C8x C    13.7200  -17.5000
            12  C8x C    19.6000  -17.6400
            13  C8x C    20.6500  -16.7300
            14  C8x C    20.3700  -15.3300
            15  N5x N    18.9700  -14.9100
            16  C2y C    16.7300  -13.7900
            17  X   Cl   11.3979  -16.9886
            18  C1x C    17.9424  -13.0900
            19  C1x C    17.9424  -11.6900
            20  N1x N    16.7300  -10.9900
            21  C1x C    15.5176  -11.6900
            22  C1x C    15.5176  -13.0900
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   10  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   16  22 1
///
ENTRY       D03694                      Drug
NAME        Deslorelin (USAN/INN)
FORMULA     C64H83N17O12
EXACT_MASS  1281.6407
MOL_WEIGHT  1282.4505
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist (veterinary)
COMMENT     synthetic analog of gonadotropin-releasing hormone (GnRH)
TARGET      GNRHR [KO:K04280]
INTERACTION  
DBLINKS     CAS: 57773-65-6
            PubChem: 47205885
            ChEBI: 177570
            NIKKAJI: J533.712G
ATOM        93
            1   C1b C    11.1300  -14.3500
            2   C8y C    12.3200  -13.6500
            3   C8x C    13.4400  -14.4200
            4   N4x N    14.4900  -13.6500
            5   C8y C    14.0700  -12.3900
            6   C8y C    12.8100  -12.3900
            7   C8x C    14.7700  -11.1300
            8   C8x C    14.0700   -9.9400
            9   C8x C    12.8100   -9.9400
            10  C8x C    12.0400  -11.1300
            11  C1c C    11.1300  -15.7500
            12  N1b N     9.9400  -16.4500
            13  C5a C    12.3200  -16.4500
            14  C5a C     8.7500  -15.7500
            15  C1c C     7.5600  -16.4500
            16  O5a O     8.7500  -14.3500
            17  N1b N     6.3700  -15.7500
            18  C1b C     7.5600  -17.8500
            19  C8y C     8.7500  -18.5500
            20  N4x N     8.7849  -19.9443
            21  C8x C    10.1300  -20.3324
            22  N5x N    10.9022  -19.1709
            23  C8x C    10.0590  -18.0534
            24  C5a C     5.1800  -16.4500
            25  C1y C     3.9900  -15.7500
            26  O5a O     5.1800  -17.8500
            27  N1x N     3.9900  -14.3500
            28  C5x C     2.5900  -13.7900
            29  C1x C     1.7500  -14.9800
            30  C1x C     2.5200  -16.1700
            31  O5x O     2.1700  -12.4600
            32  N1b N    13.5800  -15.7500
            33  O5a O    12.3200  -17.8500
            34  C1c C    14.7700  -16.4500
            35  C5a C    15.9600  -15.7500
            36  C1b C    14.7700  -17.8500
            37  N1b N    17.1500  -16.4500
            38  O5a O    15.9600  -14.3500
            39  C1c C    18.3400  -15.7500
            40  C5a C    19.5300  -16.4500
            41  C1b C    18.3400  -14.3500
            42  C8y C    19.5300  -13.5800
            43  C8x C    20.7200  -14.3500
            44  C8x C    21.9800  -13.5800
            45  C8y C    21.9800  -12.1800
            46  C8x C    20.7900  -11.4800
            47  C8x C    19.5300  -12.1800
            48  O1a O    23.2400  -11.4800
            49  N1b N    20.7200  -15.7500
            50  O5a O    19.5300  -17.8500
            51  C1c C    21.9100  -16.4500
            52  C5a C    23.1700  -15.7500
            53  C1b C    21.9100  -17.8500
            54  C8y C    23.1700  -18.5500
            55  C8y C    23.5900  -19.9500
            56  C8y C    24.9200  -19.9500
            57  N4x N    25.4100  -18.6200
            58  C8x C    24.2900  -17.7800
            59  C8x C    22.8200  -21.1400
            60  C8x C    23.5200  -22.4000
            61  C8x C    24.8500  -22.4000
            62  C8x C    25.6200  -21.2100
            63  N1b N    24.3600  -16.4500
            64  O5a O    23.1700  -14.3500
            65  C1c C    25.5500  -15.7500
            66  C1b C    25.5500  -14.3500
            67  C1c C    26.7400  -13.5800
            68  C1a C    28.0000  -14.3500
            69  C1a C    26.7400  -12.1800
            70  C5a C    26.7400  -16.4500
            71  N1b N    27.9300  -15.7500
            72  O5a O    26.7400  -17.8500
            73  C1c C    29.1900  -16.4500
            74  C5a C    30.3800  -15.6800
            75  C1b C    29.1900  -17.8500
            76  C1b C    30.3800  -18.5500
            77  C1b C    30.3800  -19.9500
            78  O5a O    30.3800  -14.2800
            79  O1a O    13.5800  -18.5500
            80  N1y N    31.6400  -16.3100
            81  C1x C    31.2200  -17.6400
            82  C1x C    32.3400  -18.4800
            83  C1x C    33.4600  -17.6400
            84  C1y C    33.0400  -16.3100
            85  C5a C    34.2300  -15.6100
            86  N1b N    35.4200  -16.3100
            87  O5a O    34.2300  -14.2100
            88  C1b C    36.6100  -15.6100
            89  C1a C    37.8000  -16.3100
            90  N1b N    29.1734  -20.6600
            91  C2c C    27.9637  -19.9747
            92  N2a N    27.9524  -18.5502
            93  N1a N    26.7433  -20.6929
BOND        100
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12   11   1 1 #Up
            13   11  12 1
            14   11  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   15  18 1 #Down
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 2
            26   17  24 1
            27   25  24 1 #Down
            28   24  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   28  31 2
            35   13  32 1
            36   13  33 2
            37   32  34 1
            38   34  35 1
            39   34  36 1 #Down
            40   35  37 1
            41   35  38 2
            42   37  39 1
            43   39  40 1
            44   39  41 1 #Up
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   42  47 1
            52   45  48 1
            53   40  49 1
            54   40  50 2
            55   49  51 1
            56   51  52 1
            57   51  53 1 #Up
            58   53  54 1
            59   54  55 1
            60   55  56 1
            61   56  57 1
            62   57  58 1
            63   55  59 2
            64   59  60 1
            65   60  61 2
            66   61  62 1
            67   56  62 2
            68   58  54 2
            69   52  63 1
            70   52  64 2
            71   63  65 1
            72   65  66 1 #Up
            73   66  67 1
            74   67  68 1
            75   67  69 1
            76   65  70 1
            77   70  71 1
            78   70  72 2
            79   71  73 1
            80   73  74 1
            81   73  75 1 #Down
            82   75  76 1
            83   76  77 1
            84   74  78 2
            85   36  79 1
            86   74  80 1
            87   80  81 1
            88   81  82 1
            89   82  83 1
            90   83  84 1
            91   85  86 1
            92   84  85 1 #Down
            93   85  87 2
            94   86  88 1
            95   88  89 1
            96   80  84 1
            97   77  90 1
            98   90  91 1
            99   91  92 2
            100  91  93 1
///
ENTRY       D03695                      Drug
NAME        Desmoteplase (USAN/INN)
SOURCE      Desmodus rotundus
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     recombinant tissue plasminogen activator (rt-PA) [KO:K01343] [EC:3.4.21.68]
            Treatment of acute myocardial infarction, acute ischemic stroke, pulmonary embolism and hemodialysis
INTERACTION  
DBLINKS     CAS: 145137-38-8
            PubChem: 17397788
///
ENTRY       D03696                      Drug
NAME        Desonide (USP/INN);
            Desowen (TN);
            Verdeso (TN)
FORMULA     C24H32O6
EXACT_MASS  416.2199
MOL_WEIGHT  416.5073
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB08 S01BA11
            Product: D03696<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Atopic dermatitis [DS:H01358]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 638-94-8
            PubChem: 17397789
            ChEBI: 204734
            LigandBox: D03696
            NIKKAJI: J6.927B
ATOM        30
            1   C2x C    29.0870  -20.6780
            2   C5x C    29.0870  -22.0509
            3   C2x C    30.2760  -22.7374
            4   C2y C    31.4650  -22.0509
            5   C1z C    31.4650  -20.6780
            6   C2x C    30.2760  -19.9916
            7   C1x C    32.6539  -22.7374
            8   C1x C    33.8429  -22.0509
            9   C1y C    33.8429  -20.6780
            10  C1y C    32.6539  -19.9916
            11  C1y C    35.0319  -19.9916
            12  C1z C    35.0319  -18.6187
            13  C1x C    33.8429  -17.9322
            14  C1y C    32.6539  -18.6187
            15  C1x C    37.4098  -19.9916
            16  C1y C    37.4098  -18.6187
            17  C1z C    36.2208  -17.9322
            18  O2x O    38.7827  -18.6187
            19  C1z C    38.7827  -17.2458
            20  C1a C    38.7827  -15.8728
            21  O2x O    37.4098  -17.2458
            22  C1a C    40.1556  -17.2458
            23  C5a C    36.2208  -16.2793
            24  O5a O    37.4138  -15.5906
            25  C1b C    35.0358  -15.5951
            26  O5x O    27.8981  -22.7374
            27  C1a C    31.4650  -19.3051
            28  O1a O    31.4670  -17.9334
            29  C1a C    35.0319  -17.2458
            30  O1a O    33.8431  -16.2843
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1 #Down
            22   18  19 1
            23   19  20 1
            24   17  21 1 #Down
            25   21  19 1
            26   19  22 1
            27   17  23 1 #Up
            28   23  24 2
            29   23  25 1
            30    2  26 2
            31    5  27 1 #Up
            32   14  28 1 #Up
            33   12  29 1 #Up
            34   25  30 1
///
ENTRY       D03697                      Drug
NAME        Desoximetasone (USP/INN);
            Topicort (TN)
FORMULA     C22H29FO4
EXACT_MASS  376.205
MOL_WEIGHT  376.4617
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC03 D07XC02
            Product: D03697<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 382-67-2
            PubChem: 17397790
            ChEBI: 691037
            LigandBox: D03697
            NIKKAJI: J83.644C
ATOM        27
            1   C2x C    24.2900  -24.2900
            2   C5x C    24.2900  -25.6900
            3   C2x C    25.5024  -26.3900
            4   C2y C    26.7149  -25.6900
            5   C1z C    26.7149  -24.2900
            6   C2x C    25.5024  -23.5900
            7   C1x C    27.9273  -26.3900
            8   C1x C    29.1397  -25.6900
            9   C1y C    29.1397  -24.2900
            10  C1z C    27.9273  -23.5900
            11  C1y C    30.3522  -23.5900
            12  C1z C    30.3522  -22.1900
            13  C1x C    29.1397  -21.4900
            14  C1y C    27.9273  -22.1900
            15  C1x C    32.7770  -23.5900
            16  C1y C    32.7770  -22.1900
            17  C1y C    31.5646  -21.4900
            18  C1a C    33.9766  -21.4973
            19  C5a C    31.5646  -19.8800
            20  C1a C    30.3522  -20.7900
            21  O1a O    26.7169  -21.4912
            22  C1a C    26.7149  -22.8900
            23  X   F    27.9273  -24.9900
            24  O5x O    23.0776  -26.3900
            25  O5a O    32.7811  -19.1777
            26  C1b C    30.3562  -19.1823
            27  O1a O    29.1627  -19.8716
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1 #Down
            22   17  19 1 #Up
            23   12  20 1 #Up
            24   14  21 1 #Up
            25    5  22 1 #Up
            26   10  23 1 #Down
            27    2  24 2
            28   19  25 2
            29   19  26 1
            30   26  27 1
///
ENTRY       D03698                      Drug
NAME        Desoxycorticosterone acetate (USP);
            Doca (TN)
FORMULA     C23H32O4
EXACT_MASS  372.2301
MOL_WEIGHT  372.4978
REMARK      Same as: C14554
            ATC code: H02AA03
            Chemical structure group: DG00507
EFFICACY    Salts metabolic regulator, Mineralocorticoid receptor agonist
COMMENT     Desoxycorticosterone is called Desoxycortone in INN.
            Name previously used: Deoxycortone
            Adrenocortical steroid
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
DBLINKS     CAS: 56-47-3
            PubChem: 17397791
            ChEBI: 34671
            LigandBox: D03698
            NIKKAJI: J4.569A
ATOM        27
            1   C1x C    24.7068  -17.1717
            2   C5x C    24.7068  -18.5387
            3   C2x C    25.8906  -19.2222
            4   C2y C    27.0745  -18.5387
            5   C1z C    27.0745  -17.1717
            6   C1x C    25.8906  -16.4882
            7   C1x C    28.2584  -19.2222
            8   C1x C    29.4422  -18.5387
            9   C1y C    29.4422  -17.1717
            10  C1y C    28.2584  -16.4882
            11  C1y C    30.6261  -16.4882
            12  C1z C    30.6261  -15.1211
            13  C1x C    29.4422  -14.4376
            14  C1x C    28.2584  -15.1211
            15  C1x C    32.9938  -16.4882
            16  C1x C    32.9938  -15.1211
            17  C1y C    31.8100  -14.4376
            18  C5a C    31.8100  -12.7272
            19  O5a O    32.9978  -12.0415
            20  C1b C    30.6301  -12.0459
            21  O7a O    29.4647  -12.7190
            22  C7a C    28.3044  -12.0491
            23  C1a C    27.1417  -12.7206
            24  O6a O    28.3042  -10.6769
            25  O5x O    23.5229  -19.2222
            26  C1a C    30.6261  -13.7541
            27  C1a C    27.0745  -15.8046
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 2
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28    2  25 2
            29   12  26 1 #Up
            30    5  27 1 #Up
///
ENTRY       D03699                      Drug
NAME        Desoxycorticosterone pivalate (USP);
            Percorten (TN)
FORMULA     C26H38O4
EXACT_MASS  414.277
MOL_WEIGHT  414.5775
REMARK      ATC code: H02AA03
            Chemical structure group: DG00507
EFFICACY    Salts metabolic regulator, Mineralocorticoid receptor agonist
COMMENT     Mineralocorticoid
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
DBLINKS     CAS: 808-48-0
            PubChem: 17397792
            LigandBox: D03699
            NIKKAJI: J7.102A
ATOM        30
            1   C1x C    24.7068  -17.1717
            2   C5x C    24.7068  -18.5387
            3   C2x C    25.8906  -19.2222
            4   C2y C    27.0745  -18.5387
            5   C1z C    27.0745  -17.1717
            6   C1x C    25.8906  -16.4882
            7   C1x C    28.2584  -19.2222
            8   C1x C    29.4422  -18.5387
            9   C1y C    29.4422  -17.1717
            10  C1y C    28.2584  -16.4882
            11  C1y C    30.6261  -16.4882
            12  C1z C    30.6261  -15.1211
            13  C1x C    29.4422  -14.4376
            14  C1x C    28.2584  -15.1211
            15  C1x C    32.9938  -16.4882
            16  C1x C    32.9938  -15.1211
            17  C1y C    31.8100  -14.4376
            18  C5a C    31.8100  -12.6572
            19  O5a O    32.9978  -11.9715
            20  C1b C    30.6301  -11.9759
            21  O7a O    29.4647  -12.6490
            22  C7a C    28.3044  -11.9791
            23  C1d C    27.1417  -12.6506
            24  O6a O    28.3042  -10.6069
            25  O5x O    23.5229  -19.2222
            26  C1a C    30.6261  -13.7541
            27  C1a C    27.0745  -15.8046
            28  C1a C    25.9293  -13.3506
            29  C1a C    27.8547  -14.1655
            30  C1a C    26.4547  -11.4606
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 2
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28    2  25 2
            29   12  26 1 #Up
            30    5  27 1 #Up
            31   23  28 1
            32   23  29 1
            33   23  30 1
///
ENTRY       D03700                      Drug
NAME        Deterenol hydrochloride (USAN)
FORMULA     C11H17NO2. HCl
EXACT_MASS  231.1026
MOL_WEIGHT  231.7191
EFFICACY    Antiglaucoma
COMMENT     Adrenergic (ophthalmic)
DBLINKS     CAS: 23239-36-3
            PubChem: 17397793
            LigandBox: D03700
            NIKKAJI: J365.040E
ATOM        15
            1   C8y C    30.8700  -18.6200
            2   C8x C    30.8700  -20.0200
            3   C8x C    29.6100  -17.9200
            4   C1c C    32.0600  -17.9200
            5   C8x C    29.6100  -20.7200
            6   C8x C    28.4200  -18.6200
            7   C1b C    33.2500  -18.6200
            8   C8y C    28.4200  -20.0200
            9   N1b N    34.5100  -17.9200
            10  O1a O    27.2300  -20.7200
            11  O1a O    32.0600  -16.5200
            12  C1c C    35.7000  -18.6200
            13  C1a C    36.8900  -17.9200
            14  C1a C    35.7000  -20.0200
            15  X   Cl   41.3700  -19.1800
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    6   8 1
            11    4  11 1
            12    9  12 1
            13   12  13 1
            14   12  14 1
///
ENTRY       D03701                      Drug
NAME        Detirelix acetate (USAN)
FORMULA     C78H105ClN18O13. (C2H4O2)2
EXACT_MASS  1656.822
MOL_WEIGHT  1658.338
EFFICACY    Gonadotropin-releasing hormone antagonist
COMMENT     pituitary hormone-release inhibiting peptide
TARGET      GNRH1 (LHRH) [HSA:2796] [KO:K05252]
DBLINKS     CAS: 102583-46-0
            PubChem: 47205886
///
ENTRY       D03702                      Drug
NAME        Detomidine hydrochloride (USAN)
FORMULA     C12H14N2. HCl
EXACT_MASS  222.0924
MOL_WEIGHT  222.7139
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01318
EFFICACY    Analgesic (veterinary), Sedative-hypnotic, alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 90038-01-0
            PubChem: 17397794
            LigandBox: D03702
ATOM        15
            1   C8y C     4.3400  -19.4600
            2   C8x C     4.3400  -20.8600
            3   C8x C     5.5524  -21.5600
            4   C8x C     6.7649  -20.8600
            5   C8y C     6.7649  -19.4600
            6   C8y C     5.5524  -18.7600
            7   C8x C     9.1897  -20.8600
            8   C8y C     9.1897  -19.4600
            9   C1b C     7.9773  -18.7600
            10  N4x N    10.5212  -21.2926
            11  C8x C    11.3441  -20.1600
            12  N5x N    10.5212  -19.0274
            13  C1a C     5.5524  -17.3602
            14  C1a C     3.1276  -18.7600
            15  X   Cl   13.5100  -20.3700
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14    6  13 1
            15    1  14 1
///
ENTRY       D03703                      Drug
NAME        Deuterium oxide (USAN)
FORMULA     H2O
EXACT_MASS  20.0231
MOL_WEIGHT  18.0153
EFFICACY    Radioactive agent
DBLINKS     CAS: 7789-20-0
            PubChem: 47205887
            PDB-CCD: DOD
            LigandBox: D03703
            NIKKAJI: J95.184F
ATOM        1
            1   O0  O    32.0427  -17.4707
BOND        0
///
ENTRY       D03704                      Drug
NAME        Dexbrompheniramine maleate (USP);
            Disomer (TN)
FORMULA     C16H19BrN2. C4H4O4
EXACT_MASS  434.0841
MOL_WEIGHT  435.3116
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AB06
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 2391-03-9
            PubChem: 17397795
            ChEBI: 59273
            LigandBox: D03704
ATOM        27
            1   C1c C    23.7694  -15.7265
            2   C8y C    24.9776  -16.4152
            3   C1b C    23.7751  -14.3200
            4   C8x C    24.9776  -17.8218
            5   N5x N    26.1856  -15.7089
            6   C1b C    24.9776  -13.6313
            7   C8x C    26.1856  -18.5164
            8   C8x C    27.4054  -16.4152
            9   N1c N    24.9716  -12.2305
            10  C8x C    27.4054  -17.8218
            11  C1a C    23.7577  -11.5243
            12  C1a C    26.1856  -11.5126
            13  C8y C    22.5612  -16.4386
            14  C8x C    21.3414  -15.7439
            15  C8x C    22.5729  -17.8334
            16  C8x C    20.1390  -16.4560
            17  C8x C    21.3647  -18.5398
            18  C8y C    20.1506  -17.8568
            19  X   Br   18.9368  -18.5631
            20  C2b C    33.0025  -14.2030
            21  C2b C    31.3683  -14.2087
            22  C6a C    33.6795  -15.3761
            23  C6a C    30.6913  -15.3878
            24  O6a O    33.0084  -16.5493
            25  O6a O    35.0453  -15.4344
            26  O6a O    29.3314  -15.3878
            27  O6a O    31.3800  -16.5609
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 1
            12    8  10 2
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   17  18 2
            20    1  13 1
            21   20  21 2
            22   20  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   23  27 2
///
ENTRY       D03705                      Drug
NAME        Sulbactam benzathine (USAN)
FORMULA     (C8H11NO5S)2. C16H20N2
EXACT_MASS  706.2342
MOL_WEIGHT  706.8267
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      ATC code: J01CG01
            Chemical structure group: DG00545
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor, Synergist (penicilline/cephalosporin)
TARGET      beta-lactamases
INTERACTION  
DBLINKS     CAS: 83031-43-0
            PubChem: 17397796
            LigandBox: D03705
ATOM        48
            1   C8x C    30.6101  -16.8492
            2   C8x C    30.6101  -15.4455
            3   C8x C    31.8734  -14.7437
            4   C8x C    33.0666  -15.4455
            5   C8y C    33.0666  -16.8492
            6   C8x C    31.8734  -17.5511
            7   C1b C    34.2597  -17.5511
            8   N1b N    35.4529  -16.8492
            9   C1b C    36.7162  -17.5511
            10  C1b C    37.9094  -16.8492
            11  N1b N    39.1025  -17.5511
            12  C1b C    40.2956  -16.8492
            13  C8y C    41.5590  -17.5511
            14  C8x C    42.7521  -16.8492
            15  C8x C    43.9453  -17.5511
            16  C8x C    43.9453  -18.9548
            17  C8x C    42.7521  -19.6566
            18  C8x C    41.5590  -18.9548
            19  C1x C    22.9511  -15.8198
            20  C5x C    22.9511  -17.2207
            21  N1y N    24.3522  -17.2207
            22  C1y C    24.3522  -15.8198
            23  C1y C    25.6843  -17.6536
            24  C1z C    26.5077  -16.5203
            25  S2x S    25.6843  -15.3869
            26  C1a C    27.4982  -17.5108
            27  C1a C    27.4982  -15.5297
            28  C6a C    26.1133  -18.9741
            29  O6a O    27.5143  -18.9741
            30  O6a O    25.2875  -20.1108
            31  O3c O    25.3225  -14.0366
            32  O3c O    26.6729  -14.3984
            33  O5x O    21.7387  -17.9207
            34  C1x C    22.9511  -15.8198
            35  C5x C    22.9511  -17.2207
            36  N1y N    24.3522  -17.2207
            37  C1y C    24.3522  -15.8198
            38  S2x S    25.6843  -15.3869
            39  C1z C    26.5077  -16.5203
            40  C1y C    25.6843  -17.6536
            41  C6a C    26.1133  -18.9741
            42  O6a O    27.5143  -18.9741
            43  O6a O    25.2875  -20.1108
            44  C1a C    27.4982  -17.5108
            45  C1a C    27.4982  -15.5297
            46  O3c O    25.3225  -14.0366
            47  O3c O    26.6729  -14.3984
            48  O5x O    21.7387  -17.9207
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  13 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   19  22 1
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   22  25 1
            28   24  26 1
            29   24  27 1
            30   23  28 1 #Down
            31   28  29 1
            32   28  30 2
            33   25  31 2
            34   25  32 2
            35   20  33 2
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   34  37 1
            40   36  40 1
            41   40  39 1
            42   39  38 1
            43   37  38 1
            44   39  44 1
            45   39  45 1
            46   40  41 1 #Down
            47   41  42 1
            48   41  43 2
            49   38  46 2
            50   38  47 2
            51   35  48 2
BRACKET     1    21.0700  -20.5100   21.0700  -13.5800
            1    29.1200  -13.5800   29.1200  -20.5100
            1  2
  ORIGINAL  1   19  20  21  22  25  24  23  28  29  30  26  27  32  33  31  34
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
///
ENTRY       D03706                      Drug
NAME        Sulbactam pivoxil (USAN)
FORMULA     C14H21NO7S
EXACT_MASS  347.1039
MOL_WEIGHT  347.384
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      ATC code: J01CG01
            Chemical structure group: DG00545
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor, Synergist (penicilline/cephalosporin)
TARGET      beta-lactamases
INTERACTION  
DBLINKS     CAS: 69388-79-0
            PubChem: 17397797
            LigandBox: D03706
            NIKKAJI: J19.106J
ATOM        23
            1   C1x C    15.0411   -5.4598
            2   C5x C    15.0411   -6.8607
            3   N1y N    16.4422   -6.8607
            4   C1y C    16.4422   -5.4598
            5   C1y C    17.7743   -7.2936
            6   C1z C    18.5977   -6.1603
            7   S2x S    17.7743   -5.0269
            8   C1a C    19.5882   -7.1508
            9   C1a C    19.5882   -5.1697
            10  C7a C    18.2033   -8.6141
            11  O7a O    19.6043   -8.6141
            12  O6a O    17.3775   -9.7508
            13  O3c O    17.4125   -3.6766
            14  O3c O    18.7629   -4.0384
            15  O5x O    13.8287   -7.5607
            16  C1b C    20.3014   -9.8216
            17  O7a O    21.6998   -9.8216
            18  C7a C    22.4092   -8.5930
            19  C1d C    23.7999   -8.5931
            20  O6a O    21.7144   -7.3894
            21  C1a C    25.1999   -8.5931
            22  C1a C    23.7998  -10.0100
            23  C1a C    23.8000   -7.2100
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    2  15 2
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   19  22 1
            24   19  23 1
///
ENTRY       D03707                      Drug
NAME        Tazobactam sodium (JAN/USAN)
FORMULA     C10H11N4O5S. Na
EXACT_MASS  322.0348
MOL_WEIGHT  322.2729
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      ATC code: J01CG02
            Chemical structure group: DG00546
            Product (mixture): D02505<JP/US> D10577<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      beta-lactamases
INTERACTION  
DBLINKS     CAS: 89785-84-2
            PubChem: 17397798
            ChEBI: 85192
            LigandBox: D03707
            NIKKAJI: J23.672A
ATOM        21
            1   C1x C    38.1102  -15.9197
            2   C5x C    38.1102  -17.3169
            3   N1y N    39.5076  -17.3169
            4   C1y C    39.5076  -15.9197
            5   C1y C    40.8363  -17.7486
            6   C1z C    41.6575  -16.6183
            7   S2x S    40.8363  -15.4879
            8   C1a C    42.6454  -17.6062
            9   C1b C    42.6454  -15.6304
            10  C6a C    41.2642  -19.0656
            11  O6a O    42.6615  -19.0656 #-
            12  O6a O    40.4405  -20.1994
            13  O3c O    40.4754  -14.1411
            14  O3c O    41.8223  -14.5020
            15  N4y N    44.0417  -15.6304
            16  C8x C    44.8721  -16.7732
            17  C8x C    46.2155  -16.3367
            18  N5x N    46.2156  -14.9243
            19  N5x N    44.8722  -14.4877
            20  O5x O    36.8979  -18.0168
            21  Z   Na   44.1700  -19.1100 #+
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1 #Down
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22    2  20 2
///
ENTRY       D03708                      Drug
NAME        Dexamisole (USAN/INN)
FORMULA     C11H12N2S
EXACT_MASS  204.0721
MOL_WEIGHT  204.2914
EFFICACY    Antidepressant
DBLINKS     CAS: 14769-74-5
            PubChem: 17397799
            ChEBI: 77282
            LigandBox: D03708
            NIKKAJI: J8.519G
ATOM        14
            1   N1y N    34.2300  -17.8500
            2   C2y C    34.2300  -16.4500
            3   N2x N    32.9000  -16.0300
            4   C1y C    32.0600  -17.1500
            5   C1x C    32.9000  -18.2700
            6   C1x C    35.5600  -18.2700
            7   C1x C    36.3300  -17.1500
            8   S2x S    35.5600  -16.0300
            9   C8y C    30.5900  -17.1500
            10  C8x C    29.8900  -15.9600
            11  C8x C    28.4900  -15.9600
            12  C8x C    27.7900  -17.1500
            13  C8x C    28.4900  -18.3400
            14  C8x C    29.8900  -18.3400
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1 #Up
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
///
ENTRY       D03709                      Drug
NAME        Dexclamol hydrochloride (USAN)
FORMULA     C24H29NO. HCl
EXACT_MASS  383.2016
MOL_WEIGHT  383.9541
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 52389-27-2
            PubChem: 17397800
            LigandBox: D03709
            NIKKAJI: J244.399F
ATOM        27
            1   C1x C    16.7752  -18.2473
            2   C8y C    15.9308  -17.1347
            3   C8y C    16.2669  -15.7742
            4   C1y C    17.5314  -15.1945
            5   C1x C    18.1848  -18.2726
            6   C8y C    18.7883  -15.8185
            7   C8y C    19.0756  -17.1910
            8   C8x C    15.2570  -14.8031
            9   C8x C    13.9114  -15.1923
            10  C8x C    13.5753  -16.5528
            11  C8x C    14.5851  -17.5236
            12  C8x C    20.4104  -17.6293
            13  C8x C    21.4575  -16.6923
            14  C8x C    21.1704  -15.3198
            15  C8y C    19.8353  -14.8815
            16  C1x C    17.4831  -13.8158
            17  N1y N    18.7104  -13.1328
            18  C1y C    19.8120  -13.8342
            19  C1x C    21.0537  -13.1874
            20  C1z C    21.0444  -11.7887
            21  C1x C    19.9428  -11.0873
            22  C1x C    18.7011  -11.7341
            23  C1c C    22.3014  -11.0939
            24  O1a O    22.0343  -12.7787
            25  C1a C    23.5059  -11.8197
            26  C1a C    22.3274   -9.6600
            27  X   Cl   24.4326  -15.8529
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   15  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   17  22 1
            27   20  23 1 #Down
            28   20  24 1 #Up
            29   23  25 1
            30   23  26 1
///
ENTRY       D03710                      Drug
NAME        Etoricoxib (USAN/INN)
FORMULA     C18H15ClN2O2S
EXACT_MASS  358.0543
MOL_WEIGHT  358.8419
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      Same as: C11718
            ATC code: M01AH05
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 202409-33-4
            PubChem: 17397801
            ChEBI: 6339
            PDB-CCD: 5CH
            LigandBox: D03710
ATOM        24
            1   C8y C    34.0368  -17.8232
            2   C8y C    31.5907  -16.4254
            3   C8x C    31.5907  -17.8232
            4   C8x C    32.7788  -18.5221
            5   C8x C    34.0368  -16.4254
            6   C8x C    32.7788  -15.7265
            7   S4a S    30.4025  -15.7265
            8   C1a C    29.1445  -15.0276
            9   O3c O    31.1014  -14.5384
            10  O3c O    29.7036  -16.9146
            11  C8y C    35.2415  -18.5321
            12  C8y C    35.2299  -19.9199
            13  N5x N    36.4346  -20.6289
            14  C8x C    37.6509  -19.9400
            15  C8y C    37.6625  -18.5522
            16  C8x C    36.4578  -17.8433
            17  C8y C    34.0098  -20.6108
            18  C8x C    32.8288  -19.9156
            19  C8x C    31.5424  -20.6043
            20  C8y C    31.6006  -22.0020
            21  N5x N    32.7817  -22.6972
            22  C8x C    33.9979  -22.0086
            23  C1a C    30.3705  -22.6984
            24  X   Cl   38.8982  -17.8528
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   1 2
            4     1   5 1
            5     5   6 2
            6     2   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   12  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   15  24 1
///
ENTRY       D03711                      Drug
NAME        Dexetimide (USAN/INN);
            (+)-Benzetimide
FORMULA     C23H26N2O2
EXACT_MASS  362.1994
MOL_WEIGHT  362.4647
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA08
            Chemical structure group: DG00856
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 21888-98-2
            PubChem: 17397802
            LigandBox: D03711
            NIKKAJI: J11.153H
ATOM        27
            1   C1z C    16.3100  -15.8200
            2   C1x C    16.3100  -17.1500
            3   C1x C    15.1900  -17.8500
            4   C5x C    14.0000  -17.1500
            5   N1x N    14.0000  -15.8200
            6   C5x C    15.1900  -15.1200
            7   O5x O    15.1900  -13.7900
            8   O5x O    12.8100  -17.8500
            9   C8y C    18.4800  -17.1500
            10  C8x C    20.9300  -17.1500
            11  C8x C    20.9300  -18.5500
            12  C8x C    19.7400  -19.2500
            13  C8x C    18.4800  -18.5500
            14  C8x C    19.7400  -16.4500
            15  C1y C    17.5000  -15.1200
            16  C1x C    17.5000  -13.7900
            17  C1x C    18.6900  -13.0900
            18  N1y N    19.8100  -13.7900
            19  C1x C    19.8100  -15.1200
            20  C1x C    18.6900  -15.8200
            21  C1b C    21.0000  -13.0900
            22  C8y C    22.1900  -13.7900
            23  C8x C    23.3100  -13.0900
            24  C8x C    24.5000  -13.7900
            25  C8x C    24.5000  -15.1200
            26  C8x C    23.3800  -15.8200
            27  C8x C    22.1900  -15.1200
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 2
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13   9 1
            13    9  14 2
            14   10  14 1
            15    1   9 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30    1  15 1 #Down
///
ENTRY       D03712                      Drug
NAME        Firocoxib (USAN/INN);
            Equioxx (TN) [veterinary]
FORMULA     C17H20O5S
EXACT_MASS  336.1031
MOL_WEIGHT  336.4027
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      Same as: C18363
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX-2 inhibitor
COMMENT     Cosibs
            Treatment of pain inflammation and fever
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 189954-96-9
            PubChem: 17397803
            ChEBI: 76136
            LigandBox: D03712
            NIKKAJI: J1.153.112A
ATOM        23
            1   C8y C    29.1200  -18.2000
            2   C8y C    26.6700  -16.8000
            3   C8x C    26.6700  -18.2000
            4   C8x C    27.8600  -18.9000
            5   C8x C    29.1200  -16.8000
            6   C8x C    27.8600  -16.1000
            7   S4a S    25.4800  -16.1000
            8   C1a C    24.2200  -15.4000
            9   O3c O    26.1800  -14.9100
            10  O3c O    24.7800  -17.2900
            11  C2y C    30.3100  -18.9000
            12  C2y C    30.3100  -20.3000
            13  C7x C    31.6400  -20.7200
            14  O7x O    32.4800  -19.6000
            15  C1z C    31.6400  -18.4800
            16  O2a O    29.1808  -21.1276
            17  C1b C    27.9118  -20.5689
            18  C1y C    26.7894  -21.3918
            19  C1a C    32.8524  -17.7800
            20  C1a C    30.9400  -17.2676
            21  O6a O    32.0680  -22.0530
            22  C1x C    25.4371  -21.7541
            23  C1x C    26.4270  -22.7441
BOND        25
            1     2   3 2
            2     3   4 1
            3     4   1 2
            4     1   5 1
            5     5   6 2
            6     2   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 1
            21   15  20 1
            22   13  21 2
            23   18  22 1
            24   18  23 1
            25   22  23 1
///
ENTRY       D03713                      Drug
NAME        Dexfenfluramine hydrochloride (USAN);
            d-Fenfluramine hydrochloride;
            Redux (TN)
FORMULA     C12H16F3N. HCl
EXACT_MASS  267.1002
MOL_WEIGHT  267.7183
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: A08AA04
            Chemical structure group: DG00105
EFFICACY    Appetite suppressant (systemic), Serotonin reuptake inhibitor
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 3239-45-0
            PubChem: 17397804
            ChEBI: 59730
            LigandBox: D03713
            NIKKAJI: J263.328K
ATOM        17
            1   C1b C    17.8500  -15.4000
            2   C1c C    19.1100  -16.1000
            3   N1b N    20.3000  -15.4000
            4   C8y C    16.5900  -16.1000
            5   C8x C    15.4000  -15.4700
            6   C8y C    14.2100  -16.1700
            7   C8x C    14.2100  -17.5700
            8   C8x C    15.4000  -18.2000
            9   C8x C    16.5900  -17.5000
            10  C1d C    13.0200  -15.4000
            11  X   F    11.7600  -14.7000
            12  X   F    12.3200  -16.6600
            13  X   F    13.6500  -14.2100
            14  C1a C    19.1100  -17.5000
            15  C1b C    21.4900  -16.1000
            16  C1a C    22.7500  -15.4000
            17  X   Cl   23.8000  -18.2000
BOND        16
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    6  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    2  14 1 #Up
            15    3  15 1
            16   15  16 1
///
ENTRY       D03714                      Drug
NAME        Lumiracoxib (USAN/INN)
FORMULA     C15H13ClFNO2
EXACT_MASS  293.0619
MOL_WEIGHT  293.7206
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      ATC code: M01AH06
EFFICACY    Anti-inflammatory, COX-2 inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 220991-20-8
            PubChem: 17397805
            ChEBI: 73044
            PDB-CCD: LUR
            LigandBox: D03714
ATOM        20
            1   C8y C    35.8735  -17.2402
            2   C8x C    35.8735  -18.6415
            3   C8y C    34.6824  -19.3422
            4   C8y C    33.4212  -18.6415
            5   C8x C    33.4212  -17.2402
            6   C8x C    34.6824  -16.5395
            7   N1b N    32.2300  -19.3422
            8   C8y C    31.0389  -18.6415
            9   C8y C    29.8477  -19.3422
            10  C8x C    28.5865  -18.6415
            11  C8x C    28.5865  -17.2402
            12  C8x C    29.7777  -16.5395
            13  C8y C    31.0389  -17.2402
            14  X   F    29.8477  -20.7436
            15  X   Cl   32.2300  -16.5395
            16  C1a C    37.0900  -16.5444
            17  C1b C    34.6824  -20.7422
            18  C6a C    35.8611  -21.4224
            19  O6a O    35.8611  -22.8224
            20  O6a O    37.0585  -20.7307
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   13  15 1
            17    1  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
///
ENTRY       D03715                      Drug
NAME        Dexibuprofen (USAN/INN)
FORMULA     C13H18O2
EXACT_MASS  206.1307
MOL_WEIGHT  206.2808
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE14
            Chemical structure group: DG00756
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 51146-56-6
            PubChem: 17397806
            ChEBI: 43415
            PDB-CCD: IBP
            LigandBox: D03715
            NIKKAJI: J384.813B
ATOM        15
            1   O6a O    24.1866  -16.6775
            2   C6a C    22.9742  -17.3783
            3   C1c C    21.7610  -16.6787
            4   O6a O    22.9748  -18.7787
            5   C8y C    20.5487  -17.3795
            6   C8x C    19.3412  -16.6771
            7   C8x C    18.1289  -17.3780
            8   C8y C    18.1295  -18.7784
            9   C8x C    19.3427  -19.4779
            10  C8x C    20.5550  -18.7770
            11  C1b C    16.9171  -19.4791
            12  C1c C    15.7039  -18.7796
            13  C1a C    14.4916  -19.4804
            14  C1a C    15.7032  -17.3792
            15  C1a C    21.7601  -15.2600
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1 #Down
///
ENTRY       D03716                      Drug
NAME        Parecoxib (USAN/INN)
FORMULA     C19H18N2O4S
EXACT_MASS  370.0987
MOL_WEIGHT  370.4222
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      ATC code: M01AH04
            Chemical structure group: DG00759
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Active form of prodrug: Valdecoxib [DR:D02709]
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 198470-84-7
            PubChem: 17397807
            PDB-CCD: PXB
            LigandBox: D03716
ATOM        26
            1   C8y C    36.2600  -19.7400
            2   C8y C    36.2600  -21.1400
            3   N5x N    37.5900  -21.5600
            4   O2x O    38.4300  -20.4400
            5   C8y C    37.5900  -19.3200
            6   C8y C    35.1400  -18.9000
            7   C8y C    32.6900  -17.5000
            8   C8x C    32.6900  -18.9000
            9   C8x C    33.8800  -19.6000
            10  C8x C    35.1400  -17.5000
            11  C8x C    33.8800  -16.8000
            12  S4a S    31.5000  -16.8000
            13  N1b N    30.2400  -16.1000
            14  O3c O    32.2000  -15.6100
            15  O3c O    30.8000  -17.9900
            16  C5a C    29.0500  -16.8000
            17  C1b C    27.8600  -16.1000
            18  C1a C    26.6700  -16.8000
            19  O5a O    29.0500  -18.2000
            20  C8y C    35.1400  -21.9800
            21  C8x C    32.6900  -21.9800
            22  C8x C    32.6900  -23.3800
            23  C8x C    33.8800  -24.0800
            24  C8x C    35.1400  -23.3800
            25  C8x C    33.8800  -21.2800
            26  C1a C    38.0180  -17.9870
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9   6 2
            10    6  10 1
            11   10  11 2
            12    7  11 1
            13    7  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21    2  20 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  20 1
            26   20  25 2
            27   21  25 1
            28    5  26 1
///
ENTRY       D03717                      Drug
NAME        Parecoxib sodium (USAN);
            Dynastat (TN)
FORMULA     C19H17N2O4S. Na
EXACT_MASS  392.0807
MOL_WEIGHT  392.404
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      ATC code: M01AH04
            Chemical structure group: DG00759
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Active form of prodrug: Valdecoxib [DR:D02709]
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 198470-85-8
            PubChem: 17397808
            LigandBox: D03717
ATOM        27
            1   C8y C    37.7300  -18.5500
            2   C8y C    37.7300  -19.9500
            3   N5x N    39.0600  -20.3700
            4   O2x O    39.9000  -19.2500
            5   C8y C    39.0600  -18.1300
            6   C8y C    36.6100  -17.7100
            7   C8y C    34.1600  -16.3100
            8   C8x C    34.1600  -17.7100
            9   C8x C    35.3500  -18.4100
            10  C8x C    36.6100  -16.3100
            11  C8x C    35.3500  -15.6100
            12  S4a S    32.9700  -15.6100
            13  N1b N    31.7100  -14.9100 #-
            14  O3c O    33.6700  -14.4200
            15  O3c O    32.2700  -16.8000
            16  C5a C    30.5200  -15.6100
            17  C1b C    29.3300  -14.9100
            18  C1a C    28.1400  -15.6100
            19  O5a O    30.5200  -17.0100
            20  C8y C    36.6100  -20.7900
            21  C8x C    34.1600  -20.7900
            22  C8x C    34.1600  -22.1900
            23  C8x C    35.3500  -22.8900
            24  C8x C    36.6100  -22.1900
            25  C8x C    35.3500  -20.0900
            26  C1a C    39.4800  -16.8000
            27  Z   Na   31.5000  -12.7400 #+
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9   6 2
            10    6  10 1
            11   10  11 2
            12    7  11 1
            13    7  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21    2  20 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  20 1
            26   20  25 2
            27   21  25 1
            28    5  26 1
///
ENTRY       D03718                      Drug
NAME        Dexibuprofen lysine (USAN);
            Dexibuprofen lysine monohydrate;
            Doctrin (TN)
FORMULA     C13H18O2. C6H14N2O2. H2O
EXACT_MASS  370.2468
MOL_WEIGHT  370.4837
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE14
            Chemical structure group: DG00756
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 141505-32-0
            PubChem: 17397809
            LigandBox: D03718
ATOM        26
            1   O6a O    25.3565  -14.1437
            2   C6a C    24.1451  -14.8439
            3   C1c C    22.9328  -14.1449
            4   O6a O    24.1457  -16.2431
            5   C8y C    21.7215  -14.8451
            6   C8x C    20.5150  -14.1433
            7   C8x C    19.3038  -14.8436
            8   C8y C    19.3044  -16.2428
            9   C8x C    20.5165  -16.9417
            10  C8x C    21.7278  -16.2414
            11  C1b C    18.0930  -16.9429
            12  C1c C    16.8808  -16.2440
            13  C1a C    15.6695  -16.9442
            14  C1a C    16.8801  -14.8448
            15  C1a C    22.9319  -12.7274
            16  C1c C    30.1454  -15.2963
            17  C1b C    31.3606  -14.6185
            18  C6a C    28.9944  -14.5484
            19  N1a N    30.1863  -16.7043
            20  C1b C    32.5701  -15.3314
            21  O6a O    27.7674  -15.2321
            22  O6a O    28.9943  -13.1460
            23  C1b C    33.7973  -14.6476
            24  C1b C    35.0068  -15.3665
            25  N1a N    36.2337  -14.6827
            26  O0  O    36.4001  -17.6401
BOND        24
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1 #Down
            16   16  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
///
ENTRY       D03719                      Drug
NAME        Dexivacaine (USAN/INN)
FORMULA     C15H22N2O
EXACT_MASS  246.1732
MOL_WEIGHT  246.348
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
EFFICACY    Anesthetic
INTERACTION  
DBLINKS     CAS: 24358-84-7
            PubChem: 17397810
            LigandBox: D03719
            NIKKAJI: J16.719C
ATOM        18
            1   C1y C    23.6098  -17.4130
            2   N1y N    23.5982  -18.8378
            3   C1x C    24.8421  -16.7121
            4   C1x C    24.8245  -19.5562
            5   C1a C    22.3776  -19.5212
            6   C1x C    26.0685  -17.4304
            7   C1x C    26.0568  -18.8495
            8   C8y C    19.9247  -16.7005
            9   N1b N    21.1570  -17.4130
            10  C8y C    18.6983  -17.4187
            11  C8y C    19.9247  -15.2812
            12  C5a C    22.3833  -16.6945
            13  C8x C    17.4718  -16.7005
            14  C1a C    18.7041  -18.8320
            15  C8x C    18.6983  -14.5746
            16  C1a C    21.1453  -14.5746
            17  O5a O    22.3716  -15.6199
            18  C8x C    17.4718  -15.2812
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   7 1
            8     8   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 2
            18   15  18 1
            19    1  12 1 #Down
///
ENTRY       D03720                      Drug
NAME        Tipifarnib (USAN/INN)
FORMULA     C27H22Cl2N4O
EXACT_MASS  488.1171
MOL_WEIGHT  489.3958
EFFICACY    Antineoplastic
COMMENT     Treatment of advanced pancreatic cancer, colorectal cancer, and nonsmall cell lung cancer
TARGET      FNT [HSA:2339 2342] [KO:K05955 K05954]
DBLINKS     CAS: 192185-72-1
            PubChem: 17397811
            ChEBI: 141969
            PDB-CCD: JAN
            LigandBox: D03720
            NIKKAJI: J2.227.995E
ATOM        34
            1   C8x C    34.0302  -16.5229
            2   C8y C    34.0302  -17.9291
            3   C8x C    35.2254  -18.6322
            4   C8y C    36.4910  -17.9291
            5   C8y C    36.4910  -16.5229
            6   C8x C    35.2254  -15.8198
            7   C8y C    37.6862  -18.6322
            8   C8x C    38.8815  -17.9291
            9   C8y C    38.8815  -16.5229
            10  N4y N    37.6862  -15.8198
            11  C1d C    32.8349  -18.6322
            12  C8y C    37.6862  -20.0384
            13  C8x C    36.4910  -20.7415
            14  C8x C    36.4910  -22.1476
            15  C8x C    37.6862  -22.8507
            16  C8y C    38.8815  -22.1476
            17  C8x C    38.8815  -20.7415
            18  X   Cl   40.0767  -22.8507
            19  O5x O    40.0767  -15.8198
            20  C1a C    37.6862  -14.4137
            21  C8y C    31.6079  -17.9371
            22  C8x C    31.6659  -16.5207
            23  C8x C    30.3776  -15.8309
            24  C8y C    29.1711  -16.5412
            25  C8x C    29.1831  -17.9575
            26  C8x C    30.4014  -18.6473
            27  X   Cl   27.9583  -15.8544
            28  C8y C    32.8349  -20.0322
            29  N4y N    31.7049  -20.8532
            30  C8x C    32.1365  -22.1816
            31  N5x N    33.5333  -22.1816
            32  C8x C    33.9649  -20.8532
            33  C1a C    30.3801  -20.4227
            34  N1a N    31.6225  -19.3322
BOND        38
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   16  18 1
            21    9  19 2
            22   10  20 1
            23   11  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   11  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   28  32 2
            37   29  33 1
            38   11  34 1 #Down
///
ENTRY       D03721                      Drug
NAME        Dexmethylphenidate hydrochloride (USAN);
            Focalin (TN)
FORMULA     C14H19NO2. HCl
EXACT_MASS  269.1183
MOL_WEIGHT  269.7671
REMARK      ATC code: N06BA11
            Chemical structure group: DG00972
            Product (DG00972): D03721<US>
            Product (mixture): D11989<US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
COMMENT     Treatment of attention deficit/ hyperactivity disorder (ADHD)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
DBLINKS     CAS: 19262-68-1
            PubChem: 17397812
            LigandBox: D03721
ATOM        18
            1   C1c C    32.6431  -17.9493
            2   C1y C    31.4433  -17.2330
            3   C7a C    33.8664  -17.2563
            4   C1x C    30.2259  -17.9203
            5   N1x N    31.4607  -15.8350
            6   O7a O    33.8838  -15.8583
            7   O6a O    35.0721  -17.9726
            8   C1x C    29.0202  -17.2096
            9   C1x C    30.2549  -15.1185
            10  C1a C    35.1012  -15.1710
            11  C1x C    29.0318  -15.8058
            12  C8y C    32.6314  -19.3473
            13  C8x C    31.4140  -20.0346
            14  C8x C    33.8372  -20.0579
            15  C8x C    31.4024  -21.4383
            16  C8x C    33.8198  -21.4559
            17  C8x C    32.5965  -22.1489
            18  X   Cl   39.0873  -18.1277
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  11 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   16  17 1
            18    1  12 1 #Down
///
ENTRY       D03722                      Drug
NAME        Efegatran sulfate (USAN)
FORMULA     C21H32N6O3. H2SO4
EXACT_MASS  514.221
MOL_WEIGHT  514.5957
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
EFFICACY    Anticoagulant, Thrombin inhibitor
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 126721-07-1
            PubChem: 17397813
            LigandBox: D03722
            NIKKAJI: J323.378B
ATOM        35
            1   C1y C    27.8475  -14.6651
            2   N1y N    29.2502  -14.6651
            3   C5a C    26.6552  -13.9638
            4   N1b N    25.4629  -14.6651
            5   O5a O    26.6552  -12.5611
            6   C5a C    30.5126  -13.9638
            7   C1c C    31.7048  -14.6651
            8   N1b N    32.8971  -13.9638
            9   O5a O    30.5126  -12.5611
            10  C1b C    31.7048  -16.0678
            11  C1a C    34.1176  -14.6552
            12  C8y C    32.9196  -16.7691
            13  C8x C    32.9196  -18.1716
            14  C8x C    34.1344  -18.8729
            15  C8x C    35.3491  -18.1716
            16  C8x C    35.3491  -16.7691
            17  C8x C    34.1344  -16.0678
            18  C1c C    24.2425  -13.9737
            19  C1b C    23.0588  -14.6701
            20  C4a C    24.2309  -12.5617
            21  O4a O    25.4499  -11.9233
            22  C1b C    21.8636  -13.9638
            23  C1b C    20.6488  -14.6651
            24  N1b N    19.4341  -13.9638
            25  C2c C    18.2194  -14.6651
            26  N1a N    17.0046  -13.9638
            27  N2a N    18.2194  -16.0677
            28  C1x C    27.4141  -15.9992
            29  C1x C    28.5488  -16.8236
            30  C1x C    29.6836  -15.9992
            31  O1d O    37.1116  -16.0667
            32  S4a S    38.5143  -16.0667
            33  O1d O    38.5143  -17.4694
            34  O1d O    38.5143  -14.6640
            35  O1d O    39.9170  -16.0667
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     3   4 1
            4     3   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1 #Down
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18    4  18 1
            19   18  19 1
            20   18  20 1
            21   20  21 2
            22   19  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
            28    1  28 1
            29   28  29 1
            30   29  30 1
            31    2  30 1
            32   31  32 1
            33   32  33 2
            34   32  34 2
            35   32  35 1
///
ENTRY       D03723                      Drug
NAME        Dexormaplatin (USAN/INN)
FORMULA     4Cl. Pt. C6H14N2
EXACT_MASS  448.9559
MOL_WEIGHT  451.0848
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 96392-96-0
            PubChem: 47205888
            ChEBI: 85605
            LigandBox: D03723
ATOM        13
            1   C1x C    19.7641  -16.4541
            2   C1x C    19.7641  -17.8487
            3   C1x C    20.9718  -18.5460
            4   C1y C    22.1796  -17.8487
            5   C1y C    22.1796  -16.4541
            6   C1x C    20.9718  -15.7568
            7   N1a N    23.4060  -15.7458
            8   N1a N    23.4060  -18.5570
            9   Z   Pt   26.8068  -17.7092
            10  X   Cl   30.3630  -17.7790 #-
            11  X   Cl   30.3630  -17.7790 #-
            12  X   Cl   30.3630  -17.7790 #-
            13  X   Cl   30.3630  -17.7790 #-
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     4   8 1 #Down
BRACKET     1    29.2600  -18.4100   29.2600  -17.0100
            1    31.7800  -17.0100   31.7800  -18.4100
            1  4
  ORIGINAL  1   10
  REPEAT    1   11  12  13
///
ENTRY       D03724                      Drug
NAME        Dexoxadrol hydrochloride (USAN)
FORMULA     C20H23NO2. HCl
EXACT_MASS  345.1496
MOL_WEIGHT  345.8631
EFFICACY    Analgesic, Stimulant (central)
DBLINKS     CAS: 631-06-1
            PubChem: 17397814
            LigandBox: D03724
ATOM        24
            1   C8x C    18.9000  -22.8900
            2   C8x C    18.9000  -24.2900
            3   C8x C    17.7100  -24.9900
            4   C8x C    16.4500  -24.2900
            5   C8y C    16.4500  -22.8900
            6   C8x C    17.7100  -22.1900
            7   C8x C    14.0700  -24.2900
            8   C8y C    14.0700  -22.8900
            9   C1z C    15.2600  -22.1900
            10  C8x C    12.8100  -24.9900
            11  C8x C    11.6200  -24.2900
            12  C8x C    11.6200  -22.8900
            13  C8x C    12.8100  -22.1900
            14  O2x O    14.1400  -21.3500
            15  C1x C    14.5600  -20.0200
            16  C1y C    15.9600  -20.0200
            17  O2x O    16.3800  -21.3500
            18  C1y C    16.8000  -18.9000
            19  C1x C    18.2000  -18.9000
            20  N1x N    16.1000  -17.7100
            21  C1x C    16.8000  -16.5200
            22  C1x C    18.2000  -16.5200
            23  C1x C    18.9000  -17.7100
            24  X   Cl   20.7200  -21.2800
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
///
ENTRY       D03725                      Drug
NAME        Hydrocodone bitartrate (USP);
            Hydrocodone bitartrate hemipentahydrate;
            Dicodid (TN)
FORMULA     (C18H21NO3)2. (C4H6O6)2. 5H2O
EXACT_MASS  988.39
MOL_WEIGHT  988.9786
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R05DA03
            Chemical structure group: DG01075
            Product (DG01075): D03725<US>
            Product (mixture): D00846<US> D02152<US> D11075<US> D11076<US> D11087<US>
EFFICACY    Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2B6 [HSA:1555], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 34195-34-1
            PubChem: 47205889
            ChEBI: 5780
            LigandBox: D03725
ATOM        69
            1   C1z C    25.7578  -16.0286
            2   C8y C    25.7578  -14.6988
            3   C1y C    26.9476  -16.7286
            4   C1y C    24.6379  -16.6586
            5   C1x C    26.9476  -15.3987
            6   C8y C    24.6379  -14.0688
            7   C8y C    26.9476  -14.0688
            8   C1y C    28.0675  -16.0286
            9   C1x C    26.9476  -17.9885
            10  O2x O    23.3780  -15.3287
            11  C5x C    24.6379  -17.9885
            12  C1x C    29.1874  -15.3987
            13  C8y C    24.6379  -12.7389
            14  C1x C    28.0675  -14.7688
            15  C8x C    26.9476  -12.7389
            16  N1y N    29.1874  -16.7286
            17  C1x C    25.7578  -18.6884
            18  O5x O    23.5880  -18.6884
            19  C8x C    25.8277  -12.1090
            20  O2a O    23.5880  -12.1090
            21  C1a C    22.3981  -12.7389
            22  C1a C    30.5873  -16.7286
            23  O6a O    34.5301  -13.5792
            24  C6a C    35.7425  -14.2791
            25  C1c C    36.9549  -13.5792
            26  C1c C    38.1672  -14.2791
            27  C6a C    39.3797  -13.5792
            28  O6a O    40.5920  -14.2791
            29  O6a O    35.7425  -15.6789
            30  O1a O    36.9549  -12.1792
            31  O1a O    38.1672  -15.6790
            32  O6a O    39.3797  -12.1795
            33  O0  O    38.2200  -18.0600
            34  C1z C    25.7578  -16.0286
            35  C8y C    25.7578  -14.6988
            36  C8y C    24.6379  -14.0688
            37  C8y C    24.6379  -12.7389
            38  C8x C    25.8277  -12.1090
            39  C8x C    26.9476  -12.7389
            40  C8y C    26.9476  -14.0688
            41  C1x C    28.0675  -14.7688
            42  C1y C    28.0675  -16.0286
            43  C1y C    26.9476  -16.7286
            44  C1x C    26.9476  -17.9885
            45  C1x C    25.7578  -18.6884
            46  C5x C    24.6379  -17.9885
            47  C1y C    24.6379  -16.6586
            48  O2x O    23.3780  -15.3287
            49  O5x O    23.5880  -18.6884
            50  N1y N    29.1874  -16.7286
            51  C1x C    29.1874  -15.3987
            52  C1x C    26.9476  -15.3987
            53  C1a C    30.5873  -16.7286
            54  O2a O    23.5880  -12.1090
            55  C1a C    22.3981  -12.7389
            56  O6a O    34.5301  -13.5792
            57  C6a C    35.7425  -14.2791
            58  C1c C    36.9549  -13.5792
            59  C1c C    38.1672  -14.2791
            60  C6a C    39.3797  -13.5792
            61  O6a O    40.5920  -14.2791
            62  O6a O    39.3797  -12.1795
            63  O1a O    38.1672  -15.6790
            64  O1a O    36.9549  -12.1792
            65  O6a O    35.7425  -15.6789
            66  O0  O    38.2200  -18.0600
            67  O0  O    38.2200  -18.0600
            68  O0  O    38.2200  -18.0600
            69  O0  O    38.2200  -18.0600
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
            27   34  35 1
            28   34  43 1
            29   34  47 1
            30   34  52 1 #Up
            31   35  36 2
            32   35  40 1
            33   43  42 1
            34   43  44 1
            35   47  48 1 #Down
            36   47  46 1
            37   52  51 1
            38   36  37 1
            39   40  41 1
            40   40  39 2
            41   42  50 1 #Up
            42   44  45 1
            43   46  49 2
            44   37  38 2
            45   37  54 1
            46   54  55 1
            47   36  48 1
            48   42  41 1
            49   46  45 1
            50   51  50 1
            51   39  38 1
            52   50  53 1
            53   23  24 1
            54   24  25 1
            55   25  26 1
            56   26  27 1
            57   27  28 1
            58   24  29 2
            59   25  30 1 #Down
            60   26  31 1 #Down
            61   27  32 2
            62   56  57 1
            63   57  58 1
            64   58  59 1
            65   59  60 1
            66   60  61 1
            67   57  65 2
            68   58  64 1 #Down
            69   59  63 1 #Down
            70   60  62 2
BRACKET     1    20.5100  -19.2500   20.5100  -11.2700
            1    32.1300  -11.2700   32.1300  -19.2500
            1  2
  ORIGINAL  1    1   2   6  13  19  15   7  14   8   3   9  17  11   4  10  18
            1   22  16  12   5  23  20  21
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57
            2    33.2500  -16.2400   33.2500  -11.3400
            2    41.8600  -11.3400   41.8600  -16.2400
            2  2
  ORIGINAL  2   24  25  26  27  28  29  33  32  31  30
  REPEAT    2   58  59  60  61  62  63  64  65  66  67
            3    36.1900  -19.0400   36.1900  -17.1500
            3    38.9200  -17.1500   38.9200  -19.0400
            3  5
  ORIGINAL  3   34
  REPEAT    3   68  69  70  71
///
ENTRY       D03726                      Drug
NAME        Panthenol (USP/INN);
            DL-Panthenol
FORMULA     C9H19NO4
EXACT_MASS  205.1314
MOL_WEIGHT  205.2515
EFFICACY    Supplement (vitamin B5)
COMMENT     Pantothenic acid derivative, Provitamin
            Component of Zentinic (TN)
DBLINKS     CAS: 16485-10-2
            PubChem: 17397815
            LigandBox: D03726
            NIKKAJI: J321.113D
ATOM        14
            1   C1c C    23.2400  -19.8100
            2   C5a C    24.4300  -20.5100
            3   C1d C    22.0500  -20.4400
            4   N1b N    25.6900  -19.8100
            5   O5a O    24.4300  -21.9100
            6   C1b C    20.8600  -19.7400
            7   C1b C    26.8800  -20.5100
            8   C1b C    28.0700  -19.8100
            9   C1b C    29.3300  -20.5100
            10  O1a O    23.2400  -18.4100
            11  O1a O    19.6447  -20.4351
            12  O1a O    30.5366  -19.8000
            13  C1a C    21.0601  -21.4299
            14  C1a C    23.0399  -21.4299
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10    6  11 1
            11    9  12 1
            12    3  13 1
            13    3  14 1
///
ENTRY       D03727                      Drug
NAME        Dexpemedolac (USAN/INN)
FORMULA     C22H23NO3
EXACT_MASS  349.1678
MOL_WEIGHT  349.4229
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Analgesic
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
INTERACTION  
DBLINKS     CAS: 114030-44-3
            PubChem: 17397816
            LigandBox: D03727
            NIKKAJI: J404.471A
ATOM        26
            1   O2x O    18.4100  -21.9800
            2   C1x C    18.4100  -23.3800
            3   C1y C    19.6000  -24.0800
            4   C8y C    20.8600  -23.3800
            5   C8y C    20.8600  -21.9800
            6   C1z C    19.6000  -21.2800
            7   C8y C    22.1900  -23.8000
            8   C8y C    22.9600  -22.6800
            9   N4x N    22.1900  -21.5600
            10  C8x C    24.3600  -22.6800
            11  C8x C    25.0600  -23.8700
            12  C8x C    24.3600  -25.0600
            13  C8x C    22.9600  -25.0600
            14  C1b C    19.5828  -25.4799
            15  C8y C    18.3749  -26.1576
            16  C8x C    17.1558  -25.4332
            17  C8x C    15.8647  -26.1179
            18  C8x C    15.9170  -27.5178
            19  C8x C    17.1362  -28.2422
            20  C8x C    18.3573  -27.5575
            21  C1b C    20.8124  -20.5800
            22  C1a C    20.8124  -19.1800
            23  C1b C    18.3876  -20.5800
            24  C6a C    17.1921  -21.2704
            25  O6a O    16.0047  -20.5849
            26  O6a O    17.1920  -22.6797
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    3  14 1 #Up
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    6  21 1 #Down
            25   21  22 1
            26    6  23 1 #Up
            27   23  24 1
            28   24  25 1
            29   24  26 2
///
ENTRY       D03728                      Drug
NAME        Napsagatran (USAN)
FORMULA     C26H34N6O6S. H2O
EXACT_MASS  576.2366
MOL_WEIGHT  576.665
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
EFFICACY    Anticoagulant, Thrombin inhibitor
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 159668-20-9
            PubChem: 17397817
            LigandBox: D03728
ATOM        40
            1   C1y C    38.8917  -20.7435
            2   C1x C    38.8917  -22.1449
            3   C1x C    40.0829  -22.8457
            4   C1x C    41.3442  -22.1449
            5   N1y N    41.3442  -20.7435
            6   C1x C    40.0829  -20.0427
            7   C2c C    42.5355  -20.0427
            8   N1a N    43.7267  -20.7435
            9   N2a N    42.5355  -18.6413
            10  C1b C    37.7004  -20.0427
            11  N1b N    36.4391  -20.7435
            12  C5a C    35.2479  -20.0427
            13  C1b C    34.0566  -20.7435
            14  C1c C    32.7953  -20.0427
            15  O5a O    35.2479  -18.6413
            16  N1b N    31.6041  -20.7435
            17  S4a S    30.3428  -20.0427
            18  C8y C    29.1515  -20.8135
            19  C8x C    27.9603  -20.1128
            20  C8y C    26.7690  -20.8135
            21  C8y C    26.7690  -22.2150
            22  C8x C    27.9603  -22.9157
            23  C8x C    29.1515  -22.2150
            24  C8x C    25.5077  -20.1128
            25  C8x C    24.3165  -20.8135
            26  C8x C    24.3165  -22.2150
            27  C8x C    25.5077  -22.9157
            28  C5a C    32.7953  -18.6413
            29  O5a O    33.9866  -17.9405
            30  N1c N    31.6041  -17.9405
            31  C1b C    31.6041  -16.5391
            32  C1y C    30.2026  -17.9405
            33  C1x C    29.0114  -17.2398
            34  C1x C    29.0114  -18.6413
            35  C6a C    30.3904  -15.8384
            36  O6a O    30.3904  -14.4369
            37  O6a O    29.1937  -16.5295
            38  O3c O    31.5564  -19.3420
            39  O3c O    29.1291  -19.3420
            40  O0  O    49.2100  -20.7200
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   20  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
            30   14  28 1 #Down
            31   28  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 1
            35   33  34 1
            36   34  32 1
            37   33  32 1
            38   31  35 1
            39   35  36 1
            40   35  37 2
            41   17  38 2
            42   17  39 2
///
ENTRY       D03729                      Drug
NAME        Dexpropranolol hydrochloride (USAN)
FORMULA     C16H21NO2. HCl
EXACT_MASS  295.1339
MOL_WEIGHT  295.8044
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
EFFICACY    Antiarrhythmic, Cardiac depressant, beta-Adrenergic receptor antagonist
COMMENT     Class II antiarrhythmic agent
            See Propranolol [DR:D08443]
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 13071-11-9
            PubChem: 17397818
            ChEBI: 51161
            LigandBox: D03729
            NIKKAJI: J237.776D
ATOM        20
            1   C8x C    19.9417  -19.4715
            2   C8x C    19.9417  -20.8791
            3   C8x C    21.1607  -21.5830
            4   C8y C    22.3798  -20.8791
            5   C8y C    22.3798  -19.4715
            6   C8x C    21.1607  -18.7676
            7   C8x C    23.5988  -21.5830
            8   C8x C    24.8179  -20.8791
            9   C8x C    24.8179  -19.4715
            10  C8y C    23.5988  -18.7676
            11  O2a O    23.5988  -17.3600
            12  C1b C    24.8200  -16.6550
            13  C1c C    26.0231  -17.3498
            14  C1b C    27.2163  -16.6608
            15  N1b N    28.4143  -17.3528
            16  C1c C    29.6102  -16.6623
            17  C1a C    30.8069  -17.3535
            18  C1a C    29.6104  -15.2487
            19  O1a O    26.0228  -18.7210
            20  X   Cl   30.8000  -20.8600
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   13  19 1 #Up
///
ENTRY       D03730                      Drug
NAME        Dexrazoxane (JAN/USAN/INN)
FORMULA     C11H16N4O4
EXACT_MASS  268.1172
MOL_WEIGHT  268.2691
REMARK      Therapeutic category: 3929
            ATC code: V03AF02
            Chemical structure group: DG01162
            Product (DG01162): D03730<JP/US> D07807<US>
EFFICACY    Antidote, Chelating agent
COMMENT     Detoxifying agent for antineoplastic treatment
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 24584-09-6
            PubChem: 17397819
            ChEBI: 50223
            LigandBox: D03730
            NIKKAJI: J22.227E
ATOM        19
            1   N1x N    11.0600  -20.0200
            2   C5x C    11.0600  -18.6200
            3   C1x C    12.2500  -17.9200
            4   N1y N    13.5100  -18.6200
            5   C1x C    13.5100  -20.0200
            6   C5x C    12.2500  -20.7200
            7   O5x O    12.2500  -22.1200
            8   O5x O     9.8700  -17.9200
            9   C1b C    14.7000  -17.9200
            10  C1c C    15.8900  -18.6200
            11  N1y N    17.0800  -17.9200
            12  C1x C    17.0800  -16.5200
            13  C5x C    18.3400  -15.8200
            14  N1x N    19.5300  -16.5200
            15  C5x C    19.5300  -17.9200
            16  C1x C    18.3400  -18.6200
            17  O5x O    20.7200  -18.6200
            18  O5x O    18.3400  -14.4200
            19  C1a C    15.8900  -20.0200
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   15  17 2
            19   13  18 2
            20   10  19 1 #Up
///
ENTRY       D03731                      Drug
NAME        Selegiline (USAN/INN);
            Emsam (TN)
FORMULA     C13H17N
EXACT_MASS  187.1361
MOL_WEIGHT  187.2808
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07245
            ATC code: N04BD01
            Chemical structure group: DG00864
            Product (DG00864): D03731<US> D00785<JP/US>
EFFICACY    Antidepressant, Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     Antiparkinsonian in combination with levodopa/carbidopa
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: CYP2B6 [HSA:1555], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]; CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 14611-51-9
            PubChem: 17397820
            ChEBI: 9086
            LigandBox: D03731
            NIKKAJI: J34.132K
ATOM        14
            1   C8y C    32.2700  -17.9200
            2   C1b C    33.4600  -17.2900
            3   C8x C    32.2700  -19.3900
            4   C8x C    31.0100  -17.2200
            5   C1c C    34.6500  -17.9900
            6   C8x C    31.0100  -20.0900
            7   C8x C    29.8200  -17.9200
            8   N1c N    34.6500  -19.3900
            9   C1a C    35.9100  -17.2900
            10  C8x C    29.8200  -19.3900
            11  C1b C    35.8400  -20.0900
            12  C1a C    33.4600  -20.0900
            13  C3b C    37.1000  -19.3900
            14  C3a C    38.2200  -18.5500
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 3
            14    7  10 2
///
ENTRY       D03732                      Drug
NAME        Dexsotalol hydrochloride (USAN)
FORMULA     C12H20N2O3S. HCl
EXACT_MASS  308.0961
MOL_WEIGHT  308.8247
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 4549-94-4
            PubChem: 17397821
            LigandBox: D03732
ATOM        19
            1   C8y C    19.9705  -17.0263
            2   C1c C    21.1617  -17.7270
            3   C8x C    19.9705  -15.6249
            4   C8x C    18.7092  -17.7270
            5   C1b C    22.3529  -17.0263
            6   C8x C    18.7092  -14.9242
            7   C8x C    17.5180  -17.0263
            8   N1b N    23.6142  -17.7270
            9   C8y C    17.5180  -15.6249
            10  C1c C    24.8054  -17.0263
            11  N1b N    16.3268  -14.9242
            12  C1a C    26.0666  -17.7270
            13  C1a C    24.8054  -15.6249
            14  S4a S    15.0655  -15.6249
            15  C1a C    13.8743  -14.9242
            16  O3c O    16.3268  -16.3256
            17  O3c O    14.0145  -16.3256
            18  O1a O    21.1614  -19.1098
            19  X   Cl   29.7103  -17.7971
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 2
            16   14  17 2
            17    7   9 2
            18    2  18 1 #Up
///
ENTRY       D03733                      Drug
NAME        Mofegiline hydrochloride (USAN)
FORMULA     C11H13F2N. HCl
EXACT_MASS  233.0783
MOL_WEIGHT  233.6854
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
EFFICACY    Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
TARGET      MAOB [HSA:4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 120635-25-8
            PubChem: 17397822
            LigandBox: D03733
            NIKKAJI: J528.254C
ATOM        15
            1   C8x C    22.9600  -18.8300
            2   C8y C    22.9600  -20.2300
            3   C8x C    24.1724  -20.9300
            4   C8x C    25.3849  -20.2300
            5   C8y C    25.3849  -18.8300
            6   C8x C    24.1724  -18.1300
            7   X   F    21.7476  -20.9300
            8   C1b C    26.6160  -18.1190
            9   C1b C    27.8124  -18.8300
            10  C2c C    29.0249  -18.1300
            11  C1b C    30.2373  -18.8300
            12  N1a N    31.4497  -18.1300
            13  C2b C    29.0249  -16.7302
            14  X   F    27.8313  -16.0410
            15  X   Cl   35.4200  -18.1300
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   13  14 1
///
ENTRY       D03734                      Drug
NAME        Eldacimibe (USAN/INN)
FORMULA     C39H58N2O5
EXACT_MASS  634.4346
MOL_WEIGHT  634.8882
EFFICACY    Antihyperlipidemic, Cholesterol acyltransferase (ACAT) inhibitor
TARGET      SOAT [HSA:6646 8435] [KO:K00637]
DBLINKS     CAS: 141993-70-6
            PubChem: 17397823
            LigandBox: D03734
            NIKKAJI: J2.423.532G
ATOM        46
            1   C2y C    30.9735  -13.9182
            2   C2c C    30.9735  -15.3229
            3   N1c N    29.7795  -16.0252
            4   N1b N    32.1674  -16.0252
            5   C7x C    32.1674  -13.2159
            6   O7x O    32.1674  -11.8113
            7   C1z C    30.9735  -11.1089
            8   O7x O    29.7795  -11.8113
            9   C7x C    29.7795  -13.2159
            10  O6a O    33.3613  -13.9182
            11  O6a O    28.5856  -13.9182
            12  C1b C    28.5856  -15.3229
            13  C1b C    27.3214  -16.0252
            14  C1b C    26.1275  -15.3229
            15  C1b C    24.9335  -16.0252
            16  C1b C    23.6694  -15.3229
            17  C1a C    22.4753  -16.0252
            18  C1b C    29.7795  -17.4298
            19  C8y C    28.5856  -18.1322
            20  C8x C    27.3916  -17.4298
            21  C8x C    26.1275  -18.1322
            22  C8y C    26.1275  -19.5368
            23  C8x C    27.3916  -20.2392
            24  C8x C    28.5856  -19.5368
            25  C1b C    24.9335  -20.2392
            26  C1d C    23.6694  -19.5368
            27  C1a C    22.4753  -18.8345
            28  C8y C    33.5721  -16.0252
            29  C8x C    34.2744  -17.2416
            30  C8y C    35.6791  -17.2416
            31  C8y C    36.3814  -16.0252
            32  C8y C    35.6791  -14.8088
            33  C8x C    34.2744  -14.8088
            34  C1d C    36.3717  -13.6093
            35  C1d C    36.3717  -18.4411
            36  C1a C    37.0741  -12.3928
            37  C1a C    37.0741  -19.6576
            38  O1a O    37.7816  -16.0252
            39  C1a C    37.5951  -14.3161
            40  C1a C    35.1714  -12.9158
            41  C1a C    37.6208  -17.7202
            42  C1a C    35.1955  -19.1200
            43  C1a C    22.9748  -20.7516
            44  C1a C    24.3647  -18.3207
            45  C1a C    29.7611  -10.4089
            46  C1a C    32.1860  -10.4089
BOND        48
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1   9 1
            10    5  10 2
            11    9  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    3  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29    4  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   32  34 1
            37   30  35 1
            38   34  36 1
            39   35  37 1
            40   31  38 1
            41   34  39 1
            42   34  40 1
            43   35  41 1
            44   35  42 1
            45   26  43 1
            46   26  44 1
            47    7  45 1
            48    7  46 1
///
ENTRY       D03735                      Drug
NAME        Lecimibide (USAN)
FORMULA     C34H40F2N4OS
EXACT_MASS  590.2891
MOL_WEIGHT  590.7694
EFFICACY    Antihyperlipidemic, Cholesterol acyltransferase (ACAT) inhibitor
TARGET      SOAT [HSA:6646 8435] [KO:K00637]
DBLINKS     CAS: 130804-35-2
            PubChem: 17397824
            LigandBox: D03735
            NIKKAJI: J602.779B
ATOM        42
            1   S2a S    27.9519  -18.2115
            2   C1b C    29.2128  -18.9119
            3   C1b C    30.4036  -18.2115
            4   C1b C    31.5944  -18.9119
            5   C1b C    32.8553  -18.2115
            6   C1b C    34.0461  -18.9119
            7   N1c N    35.2369  -18.2115
            8   C1b C    36.4278  -18.9119
            9   C5a C    35.2369  -16.8105
            10  O5a O    36.4278  -16.1100
            11  N1b N    34.0461  -16.1100
            12  C8y C    34.0461  -14.7090
            13  C8y C    35.2369  -14.0086
            14  C8x C    35.2369  -12.6076
            15  C8y C    34.0461  -11.9071
            16  C8x C    32.7853  -12.6076
            17  C8x C    32.7853  -14.0086
            18  X   F    36.4278  -14.7090
            19  X   F    34.0461  -10.5062
            20  C1b C    37.6186  -18.2115
            21  C1b C    38.8794  -18.9119
            22  C1b C    40.0703  -18.2115
            23  C1b C    41.2611  -18.9119
            24  C1b C    42.5219  -18.2115
            25  C1a C    43.7128  -18.9119
            26  C8y C    26.7611  -18.9119
            27  C8y C    24.9399  -20.2428
            28  N5x N    26.3408  -20.2428
            29  N4x N    25.6404  -18.0714
            30  C8y C    24.5196  -18.9119
            31  C8y C    23.3071  -18.2119
            32  C8y C    24.1116  -21.3730
            33  C8x C    23.3071  -16.8119
            34  C8x C    22.0947  -16.1119
            35  C8x C    20.8823  -16.8119
            36  C8x C    20.8823  -18.2119
            37  C8x C    22.0947  -18.9119
            38  C8x C    22.7116  -21.3730
            39  C8x C    22.0116  -22.5855
            40  C8x C    22.7116  -23.7979
            41  C8x C    24.1116  -23.7979
            42  C8x C    24.8116  -22.5855
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   13  18 1
            19   15  19 1
            20    8  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26    1  26 1
            27   27  28 1
            28   28  26 2
            29   26  29 1
            30   29  30 1
            31   27  30 2
            32   30  31 1
            33   27  32 1
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   32  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   32  42 1
///
ENTRY       D03736                      Drug
NAME        Doramapimod (USAN/INN)
FORMULA     C31H37N5O3
EXACT_MASS  527.2896
MOL_WEIGHT  527.6572
EFFICACY    Antipsoriatic, Antirheumatic, Mitogen-activated protein kinase inhibitor
COMMENT     Treatment of rheumatoid arthritis, Crohn's disease and psoriasis
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 285983-48-4
            PubChem: 17397825
            ChEBI: 40953
            PDB-CCD: B96
            LigandBox: D03736
ATOM        39
            1   N1b N    25.7277  -15.1685
            2   C5a C    26.9387  -14.4693
            3   N1b N    28.1498  -15.1685
            4   C8y C    29.3609  -14.4693
            5   O5a O    26.9387  -13.0711
            6   C8y C    30.5740  -15.1697
            7   C8y C    31.7850  -14.4705
            8   C8y C    31.7850  -13.0721
            9   C8x C    30.5719  -12.3717
            10  C8x C    29.3609  -13.0709
            11  C8x C    30.5740  -16.5681
            12  C8x C    31.7850  -17.2673
            13  C8x C    32.9960  -16.5681
            14  C8x C    32.9960  -15.1697
            15  O2a O    33.0218  -12.3717
            16  C1b C    34.2329  -13.0709
            17  C1b C    35.4440  -12.3717
            18  N1y N    36.6550  -13.0709
            19  C1x C    36.6550  -14.4692
            20  C1x C    37.8661  -15.1684
            21  O2x O    39.0771  -14.4692
            22  C1x C    39.0771  -13.0709
            23  C1x C    37.8661  -12.3717
            24  C8y C    24.5166  -14.4693
            25  C8x C    24.0751  -13.1405
            26  C8y C    22.6792  -13.1461
            27  N5x N    22.2532  -14.4754
            28  N4y N    23.3859  -15.2914
            29  C8y C    23.3916  -16.6876
            30  C8x C    22.1602  -17.4048
            31  C8x C    22.1655  -18.8032
            32  C8y C    23.3792  -19.4978
            33  C8x C    24.6105  -18.7806
            34  C8x C    24.6052  -17.3823
            35  C1a C    23.3845  -20.8974
            36  C1d C    21.8518  -12.0170
            37  C1a C    20.9118  -10.9815
            38  C1a C    22.8872  -11.0770
            39  C1a C    20.8164  -12.9570
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     4   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    4  10 1
            11    6  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26    1  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   32  35 1
            40   26  36 1
            41   36  37 1
            42   36  38 1
            43   36  39 1
///
ENTRY       D03737                      Drug
NAME        Dextofisopam (USAN/INN)
FORMULA     C22H26N2O4
EXACT_MASS  382.1893
MOL_WEIGHT  382.4528
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
EFFICACY    Antianxiety, Antistress
COMMENT     Benzodiazepine derivative
            See Tofisopam [DR:D01254]
            Treatment of irritable bowel syndrome, Crohn's disease
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 82059-50-5
            PubChem: 17397826
            LigandBox: D03737
ATOM        28
            1   C2y C    23.6534  -14.9894
            2   C8y C    22.8113  -13.8798
            3   C8y C    23.1465  -12.5230
            4   C1y C    24.4075  -11.9449
            5   N2x N    25.0592  -15.0146
            6   C2y C    25.6611  -12.5672
            7   N2x N    25.9476  -13.9359
            8   C8x C    22.1394  -11.5546
            9   C8y C    20.7974  -11.9427
            10  C8y C    20.4622  -13.2995
            11  C8x C    21.4693  -14.2676
            12  C1a C    26.7052  -11.6328
            13  C8y C    23.0189  -16.2391
            14  C8x C    21.6173  -16.2391
            15  C1b C    24.4292  -10.5700
            16  C1a C    25.6532   -9.8889
            17  O2a O    19.7883  -10.9723
            18  C1a C    18.4433  -11.3611
            19  C1a C    18.1081  -12.7179
            20  O2a O    19.1173  -13.6883
            21  C8y C    20.9173  -17.4516
            22  C8y C    21.6173  -18.6640
            23  C8x C    23.0189  -18.6640
            24  C8x C    23.7189  -17.4516
            25  O2a O    19.5173  -17.4516
            26  C1a C    18.8173  -18.6640
            27  C1a C    19.5173  -19.8764
            28  O2a O    20.9173  -19.8764
BOND        30
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 1
            14    1  13 1
            15   13  14 1
            16    4  15 1 #Up
            17   15  16 1
            18    9  17 1
            19   17  18 1
            20   19  20 1
            21   10  20 1
            22   14  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   13  24 2
            27   21  25 1
            28   25  26 1
            29   27  28 1
            30   22  28 1
///
ENTRY       D03738                      Drug
NAME        Enalkiren (USAN/INN)
FORMULA     C35H56N6O6
EXACT_MASS  656.4261
MOL_WEIGHT  656.8557
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
REMARK      Same as: C07466
EFFICACY    Antihypertensive, Renin inhibitor
TARGET      REN [HSA:5972] [KO:K01380]
INTERACTION  
DBLINKS     CAS: 113082-98-7
            PubChem: 17397827
            ChEBI: 4787
            LigandBox: D03738
            NIKKAJI: J397.578I
ATOM        47
            1   C1c C    30.1280  -16.6063
            2   C1b C    30.1280  -17.9374
            3   C5a C    31.3890  -15.9057
            4   N1b N    28.9370  -15.9057
            5   C8y C    31.1788  -18.7781
            6   N1b N    32.5800  -16.6063
            7   O5a O    31.3890  -14.5046
            8   C5a C    27.7460  -16.6063
            9   C8x C    31.1390  -20.1892
            10  N5x N    32.5674  -18.3930
            11  C1c C    33.7710  -15.9057
            12  C1c C    26.4850  -15.9057
            13  O5a O    27.7460  -18.0074
            14  N4x N    32.4850  -20.7130
            15  C8x C    33.3386  -19.5502
            16  C1b C    33.7710  -13.8742
            17  C1c C    35.0320  -16.6063
            18  C1b C    26.4850  -14.5046
            19  N1b N    25.2940  -16.6063
            20  C1y C    34.7518  -13.0335
            21  C1c C    36.2230  -15.9057
            22  O1a O    35.0319  -17.7973
            23  C8y C    27.7460  -13.8040
            24  C5a C    24.0330  -15.9057
            25  C1x C    35.9427  -13.7340
            26  C1x C    34.7518  -11.6323
            27  C1b C    37.4140  -16.6063
            28  C8x C    28.9370  -14.5046
            29  C8x C    27.7460  -12.4028
            30  C1b C    22.8420  -16.6063
            31  O5a O    24.0330  -14.5046
            32  C1x C    37.1337  -13.0335
            33  C1x C    35.9427  -10.9317
            34  C1c C    38.6750  -15.9057
            35  C8x C    30.1280  -13.8040
            36  C8x C    28.9370  -11.7023
            37  C1d C    21.6510  -15.9057
            38  C1x C    37.1337  -11.6323
            39  C1a C    39.8660  -16.6063
            40  C1a C    38.6750  -14.5046
            41  C8y C    30.1280  -12.4028
            42  O2a O    31.3890  -11.7023
            43  C1a C    32.5687  -12.3965
            44  O1a O    36.2233  -14.4904
            45  N1a N    20.4386  -15.2057
            46  C1a C    22.3574  -14.6938
            47  C1a C    20.9477  -17.1125
BOND        49
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   11  16 1 #Up
            16   11  17 1
            17   12  18 1 #Up
            18   12  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   21  27 1
            27   23  28 2
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 2
            36   30  37 1
            37   32  38 1
            38   34  39 1
            39   34  40 1
            40   35  41 2
            41   41  42 1
            42   14  15 1
            43   33  38 1
            44   36  41 1
            45   42  43 1
            46   21  44 1 #Up
            47   37  45 1
            48   37  46 1
            49   37  47 1
///
ENTRY       D03739                      Drug
NAME        Dextrates (NF)
EFFICACY    Pharmaceutic aid (tablet binder and diluent)
DBLINKS     PubChem: 17397828
///
ENTRY       D03740                      Drug
NAME        Dextroamphetamine (USAN);
            Dexamfetamine (INN)
FORMULA     C9H13N
EXACT_MASS  135.1048
MOL_WEIGHT  135.2062
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      Same as: C07884
            ATC code: N06BA02
            Chemical structure group: DG00967
            Product (DG00967): D02078<US>
EFFICACY    Stimulant (central)
COMMENT     Compoment of Biphetamine (TN)
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 51-64-9
            PubChem: 17397829
            ChEBI: 4469
            LigandBox: D03740
            NIKKAJI: J4.121A
ATOM        10
            1   C8y C    18.0877  -15.4841
            2   C8x C    16.8264  -14.7834
            3   C8x C    18.0877  -16.8856
            4   C1b C    19.2788  -14.7834
            5   C8x C    15.6352  -15.4841
            6   C8x C    16.8264  -17.5863
            7   C1c C    20.4700  -15.4841
            8   C8x C    15.6352  -16.8856
            9   C1a C    21.6612  -14.7834
            10  N1a N    20.4700  -16.8856
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9    10   7 1 #Down
            10    6   8 1
///
ENTRY       D03741                      Drug
NAME        Ditekiren (USAN)
FORMULA     C50H75N9O8
EXACT_MASS  929.5739
MOL_WEIGHT  930.186
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
EFFICACY    Antihypertensive, Renin inhibitor
TARGET      REN [HSA:5972] [KO:K01380]
INTERACTION  
DBLINKS     CAS: 103336-05-6
            PubChem: 17397830
            LigandBox: D03741
            NIKKAJI: J325.981A
ATOM        67
            1   C1c C    33.8800  -11.2000
            2   C1b C    33.8800  -12.5300
            3   C5a C    35.1400  -10.5000
            4   N1c N    32.6900  -10.5000
            5   C8y C    34.9300  -13.3700
            6   N1b N    36.3300  -11.2000
            7   O5a O    35.1400   -9.1000
            8   C5a C    31.5000  -11.2000
            9   C8x C    35.0700  -14.7700
            10  N5x N    36.2600  -12.8100
            11  C1c C    37.5200  -10.5000
            12  C1c C    30.2400  -10.5000
            13  O5a O    31.5000  -12.6000
            14  N4x N    36.4700  -15.1200
            15  C8x C    37.1700  -13.8600
            16  C1c C    38.7800  -11.2000
            17  C1b C    30.2400   -8.2600
            18  N1b N    29.0500  -11.2000
            19  C1b C    39.9700  -10.5000
            20  O1a O    38.7100  -12.3900
            21  C8y C    31.5000   -7.5600
            22  C5a C    27.7900  -10.5000
            23  C1c C    41.1600  -11.2000
            24  C8x C    32.6900   -8.2600
            25  C8x C    31.5000   -6.1600
            26  O5a O    27.7900   -9.1000
            27  C5a C    42.4200  -10.5000
            28  C8x C    33.8800   -7.5600
            29  C8x C    32.6900   -5.4600
            30  N1b N    43.6800  -11.2000
            31  O5a O    42.4200   -9.1000
            32  C8x C    33.8800   -6.1600
            33  C1b C    37.5200   -9.1000
            34  C1c C    38.7100   -8.4000
            35  C1a C    38.7100   -7.0000
            36  C1c C    41.1600  -12.6000
            37  C1a C    39.9000  -13.3000
            38  C1a C    42.3500  -13.3000
            39  C1c C    44.8700  -10.5000
            40  C5a C    46.1300  -11.2000
            41  N1b N    47.3200  -10.5000
            42  C1b C    48.5100  -11.2000
            43  C1c C    44.8700   -9.1000
            44  C1a C    43.6800   -8.4000
            45  C1b C    46.0600   -8.4000
            46  C1a C    46.0600   -7.0000
            47  O5a O    46.1300  -12.6000
            48  C8y C    49.7000  -10.5000
            49  C8x C    49.7000   -9.1000
            50  C8x C    50.9600   -8.4000
            51  C8x C    52.1500   -9.1000
            52  C8x C    52.1500  -10.5000
            53  N5x N    50.9600  -11.2000
            54  C1a C    39.9700   -9.1000
            55  C1a C    32.6900   -9.1000
            56  C1y C    26.6000  -11.2000
            57  N1y N    25.2000  -11.2000
            58  C1x C    24.7800  -12.5300
            59  C1x C    25.9000  -13.3700
            60  C1x C    27.0200  -12.5300
            61  C7a C    24.0100  -10.5000
            62  O7a O    22.7500  -11.2000
            63  C1d C    21.5600  -10.5000
            64  O6a O    24.0100   -9.1000
            65  C1a C    20.5800   -9.5200
            66  C1a C    22.2600   -9.3100
            67  C1a C    20.8600  -11.6900
BOND        70
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Up
            17   12  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 1
            28   25  29 2
            29   27  30 1
            30   27  31 2
            31   28  32 2
            32   14  15 1
            33   29  32 1
            34   11  33 1 #Up
            35   33  34 1
            36   34  35 1
            37   23  36 1 #Down
            38   36  37 1
            39   36  38 1
            40   30  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   39  43 1
            45   43  44 1 #Up
            46   43  45 1
            47   45  46 1
            48   40  47 2
            49   42  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 2
            55   48  53 1
            56   34  54 1
            57    4  55 1
            58   56  22 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   56  60 1
            64   57  61 1
            65   61  62 1
            66   62  63 1
            67   61  64 2
            68   63  65 1
            69   63  66 1
            70   63  67 1
///
ENTRY       D03742                      Drug
NAME        Dextromethorphan (USP)
FORMULA     C18H25NO
EXACT_MASS  271.1936
MOL_WEIGHT  271.3972
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C06947
            ATC code: R05DA09
            Chemical structure group: DG01078
            Product (DG01078): D00848<JP>
            Product (mixture): D11647<US>
EFFICACY    Antitussive
COMMENT     Opium alkaloid, morphinan, nonnarcotic
TARGET      SIGMAR1 [HSA:10280] [KO:K20719]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 125-71-3
            PubChem: 17397831
            ChEBI: 4470
            LigandBox: D03742
            NIKKAJI: J9.356D
ATOM        20
            1   C1z C    33.2856  -19.2724
            2   C8y C    33.2913  -17.9380
            3   C1y C    34.4453  -19.9427
            4   C1x C    34.2413  -18.3226
            5   C1x C    32.1259  -19.9368
            6   C8y C    34.4570  -17.2736
            7   C8x C    32.1492  -17.2619
            8   C1y C    35.6051  -19.2841
            9   C1x C    34.4453  -21.2772
            10  C1x C    36.7415  -18.3167
            11  C1x C    32.1259  -21.2772
            12  C1x C    35.6108  -17.9496
            13  C8x C    34.4687  -15.9449
            14  C8y C    32.1609  -15.9273
            15  N1y N    36.7590  -19.9601
            16  C1x C    33.2856  -21.9534
            17  C8x C    33.3206  -15.2688
            18  O2a O    31.0069  -15.2455
            19  C1a C    38.2276  -19.9368
            20  C1a C    29.8412  -15.9040
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20    8  12 1
            21   10  15 1
            22   11  16 1
            23   14  17 1
///
ENTRY       D03743                      Drug
NAME        Terlakiren (USAN/INN)
FORMULA     C31H48N4O7S
EXACT_MASS  620.3244
MOL_WEIGHT  620.8004
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
EFFICACY    Antihypertensive, Renin inhibitor
TARGET      REN [HSA:5972] [KO:K01380]
INTERACTION  
DBLINKS     CAS: 119625-78-4
            PubChem: 17397832
            ChEBI: 177676
            PDB-CCD: 2ZS
            LigandBox: D03743
            NIKKAJI: J423.588F
ATOM        43
            1   C1c C    34.0200  -19.6700
            2   C1b C    34.0200  -21.0000
            3   C5a C    35.2800  -18.9700
            4   N1b N    32.8300  -18.9700
            5   N1b N    36.4700  -19.6700
            6   O5a O    35.2800  -17.5700
            7   C5a C    31.6400  -19.6700
            8   C1c C    37.6600  -18.9700
            9   C1c C    30.3800  -18.9700
            10  O5a O    31.6400  -21.0700
            11  C1b C    37.6600  -17.0800
            12  C1c C    38.9200  -19.6700
            13  C1b C    30.3800  -17.5700
            14  N1b N    29.1900  -19.6700
            15  C1y C    38.6400  -16.2400
            16  C7a C    40.1100  -18.9700
            17  O1a O    38.8500  -20.8600
            18  C8y C    31.6400  -16.8700
            19  C5a C    27.9300  -18.9700
            20  C1x C    39.8300  -16.9400
            21  C1x C    38.6400  -14.8400
            22  O7a O    41.3000  -19.6700
            23  C8x C    32.8300  -17.5700
            24  C8x C    31.6400  -15.4700
            25  O5a O    27.9300  -17.5700
            26  C1x C    41.0200  -16.2400
            27  C1x C    39.8300  -14.1400
            28  C1c C    42.5600  -18.9700
            29  C8x C    34.0200  -16.8700
            30  C8x C    32.8300  -14.7700
            31  C1x C    41.0200  -14.8400
            32  C1a C    43.8200  -19.6700
            33  C1a C    42.5600  -17.5700
            34  C8x C    34.0200  -15.4700
            35  O6a O    40.1100  -17.5700
            36  S2a S    35.2100  -21.7000
            37  C1a C    35.2100  -23.1000
            38  N1y N    26.7400  -19.6700
            39  C1x C    25.4800  -19.0400
            40  C1x C    24.2900  -19.7400
            41  O2x O    24.2900  -21.1400
            42  C1x C    25.5500  -21.8400
            43  C1x C    26.7400  -21.0700
BOND        45
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   26  31 1
            31   28  32 1
            32   28  33 1
            33   29  34 2
            34   27  31 1
            35   30  34 1
            36   16  35 2
            37    2  36 1
            38   36  37 1
            39   19  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   38  43 1
///
ENTRY       D03744                      Drug
NAME        Dextromethorphan polistirex (USAN);
            Delsym (TN)
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: R05DA09
            Chemical structure group: DG01078
            Product (DG01078): D00848<JP>
            Product (mixture): D11647<US>
EFFICACY    Antitussive
COMMENT     Opium alkaloid, morphinan, nonnarcotic
TARGET      SIGMAR1 [HSA:10280] [KO:K20719]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 17397833
///
ENTRY       D03745                      Drug
NAME        Zankiren hydrochloride (USAN)
FORMULA     C35H55N5O6S2. HCl
EXACT_MASS  741.3361
MOL_WEIGHT  742.432
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
EFFICACY    Antihypertensive, Renin inhibitor
TARGET      REN [HSA:5972] [KO:K01380]
INTERACTION  
DBLINKS     CAS: 138810-64-7
            PubChem: 17397834
            LigandBox: D03745
ATOM        49
            1   C1c C    24.8875  -19.6247
            2   C1b C    24.8875  -21.3017
            3   C5a C    26.1446  -18.9263
            4   N1b N    23.7003  -18.9263
            5   N1b N    27.3318  -19.6247
            6   O5a O    26.1446  -17.5296
            7   C5a C    22.5131  -19.6247
            8   C1c C    28.5190  -18.9263
            9   C1c C    21.2560  -18.9263
            10  O5a O    22.5131  -20.9516
            11  C1b C    28.5190  -17.0407
            12  C1c C    29.7761  -19.6247
            13  C1b C    21.2560  -17.1117
            14  C1b C    20.0688  -19.6247
            15  C1y C    29.4967  -16.2027
            16  C1c C    30.9633  -18.9263
            17  O1a O    29.7062  -20.7420
            18  C8y C    22.5131  -16.4134
            19  C1x C    30.6840  -16.9011
            20  C1x C    29.4967  -14.8060
            21  C1b C    32.1505  -19.6247
            22  C8x C    23.7003  -17.1117
            23  C8x C    22.5131  -15.0166
            24  C1x C    31.8712  -16.2027
            25  C1x C    30.6840  -14.1076
            26  C8x C    24.8875  -16.4134
            27  C8x C    23.7003  -14.3182
            28  C1x C    31.8712  -14.8060
            29  C8x C    24.8875  -15.0166
            30  O1a O    30.9633  -17.5296
            31  C8y C    26.0747  -22.0002
            32  C1c C    33.3658  -18.9362
            33  C1a C    34.5444  -19.6297
            34  C1a C    33.3773  -17.5302
            35  C8x C    26.2095  -23.3904
            36  S2x S    27.5732  -23.6919
            37  C8x C    28.2815  -22.4880
            38  N5x N    27.3553  -21.4424
            39  S4a S    18.8565  -18.9378
            40  N1y N    17.6159  -19.6671
            41  C1x C    16.4176  -18.9875
            42  C1x C    15.2106  -19.6968
            43  N1y N    15.2214  -21.0968
            44  C1x C    16.4196  -21.7763
            45  C1x C    17.6267  -21.0670
            46  C1a C    14.0034  -21.8130
            47  O3c O    19.8465  -17.9479
            48  O3c O    17.8666  -17.9479
            49  X   Cl   33.3608  -21.9386
BOND        51
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 2
            29   25  28 1
            30   27  29 1
            31   16  30 1 #Up
            32    2  31 1
            33   21  32 1
            34   32  33 1
            35   32  34 1
            36   31  35 2
            37   35  36 1
            38   36  37 1
            39   37  38 2
            40   31  38 1
            41   14  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   40  45 1
            49   43  46 1
            50   39  47 2
            51   39  48 2
///
ENTRY       D03746                      Drug
NAME        Dextrorphan hydrochloride (USAN)
FORMULA     C17H23NO. HCl
EXACT_MASS  293.1546
MOL_WEIGHT  293.8316
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Antitussive, NMDA receptor antagonist
COMMENT     Opioid alkaloid derivative, morphinan
            Vasospastic therapy adjunct
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 69376-27-8
            PubChem: 17397835
            LigandBox: D03746
ATOM        20
            1   C1z C    32.7439  -19.3484
            2   C8y C    32.7555  -18.0054
            3   C1y C    33.8882  -20.0375
            4   C1x C    34.0284  -18.4960
            5   C1x C    31.5642  -19.9967
            6   C8y C    33.9232  -17.3457
            7   C8x C    31.5876  -17.3223
            8   C1y C    35.0794  -19.3251
            9   C1x C    33.8767  -21.3805
            10  C1x C    36.2589  -18.5135
            11  C1x C    31.5409  -21.3455
            12  C1x C    35.0911  -18.0405
            13  C8x C    33.9408  -16.0027
            14  C8y C    31.5993  -15.9734
            15  N1y N    36.2474  -19.9908
            16  C1x C    32.6971  -22.0288
            17  C8x C    32.7905  -15.3137
            18  O1a O    30.4432  -15.2903
            19  C1a C    37.6253  -20.0024
            20  X   Cl   41.9300  -18.9000
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19    8  12 1
            20   10  15 1
            21   11  16 1
            22   14  17 1
///
ENTRY       D03747                      Drug
NAME        Ibrolipim (USAN/INN)
FORMULA     C19H20BrN2O4P
EXACT_MASS  450.0344
MOL_WEIGHT  451.2509
EFFICACY    Anti-atherosclerotic, Antidiabetic, Antidyslipidemia, Antiobesity, Lipoprotein lipase (LPL) activator
COMMENT     Antiatherogenic, Antiobesity, Antidyslipidemia, Anticachexia, And antidiabetes/syndrome X
TARGET      LPL [HSA:4023] [KO:K01059]
DBLINKS     CAS: 133208-93-2
            PubChem: 17397836
            LigandBox: D03747
            NIKKAJI: J692.960E
ATOM        27
            1   C8x C     3.9200  -17.0100
            2   C8y C     3.9200  -15.6100
            3   C8x C     5.1100  -14.9100
            4   C8y C     6.3700  -15.6100
            5   C8y C     6.3700  -17.0100
            6   C8x C     5.1100  -17.7100
            7   N1b N     7.5600  -17.7100
            8   C5a C     8.8200  -17.0100
            9   C8y C    10.0100  -17.7100
            10  C8x C    11.2000  -17.0100
            11  C8x C    12.4600  -17.7100
            12  C8y C    12.4600  -19.1100
            13  C8x C    11.2000  -19.8100
            14  C8x C    10.0100  -19.1100
            15  C1b C    13.6500  -19.8100
            16  O5a O     8.8200  -15.6100
            17  C3b C     7.5600  -14.9100
            18  N3a N     8.8200  -14.2100
            19  X   Br    2.7300  -14.9100
            20  P1b P    14.8681  -19.1199
            21  O2b O    16.0805  -18.4199
            22  O2b O    15.5516  -20.3156
            23  O3b O    14.1622  -17.8850
            24  C1b C    16.9516  -20.3156
            25  C1a C    17.6419  -21.5113
            26  C1b C    17.3031  -19.1259
            27  C1a C    18.5125  -18.4278
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    8  16 2
            18    4  17 1
            19   17  18 3
            20    2  19 1
            21   15  20 1
            22   20  21 1
            23   20  22 1
            24   20  23 2
            25   22  24 1
            26   24  25 1
            27   21  26 1
            28   26  27 1
///
ENTRY       D03748                      Drug
NAME        Dextrose excipient (NF)
EFFICACY    Pharmaceutic aid (tablet excipient)
DBLINKS     PubChem: 17397837
///
ENTRY       D03749                      Drug
NAME        Plomestane (USAN/INN)
FORMULA     C21H26O2
EXACT_MASS  310.1933
MOL_WEIGHT  310.4299
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 77016-85-4
            PubChem: 17397838
            LigandBox: D03749
            NIKKAJI: J390.645K
ATOM        23
            1   C1y C    35.1909  -19.6974
            2   C1y C    34.0693  -18.9964
            3   C1y C    36.3826  -18.9964
            4   C1x C    35.1909  -21.0994
            5   C1z C    32.8776  -19.6974
            6   C1x C    34.0693  -17.6645
            7   C1z C    36.3826  -17.6645
            8   C1x C    38.7661  -18.9965
            9   C1x C    33.9992  -21.7304
            10  C2y C    32.8776  -21.0994
            11  C1x C    31.6858  -18.9964
            12  C1b C    32.8775  -18.3655
            13  C1x C    35.2610  -16.9635
            14  C5x C    37.5743  -16.9635
            15  C1a C    36.3826  -16.3326
            16  C1x C    38.7661  -17.6645
            17  C2x C    31.6858  -21.7304
            18  C1x C    30.4941  -19.6974
            19  O5x O    37.5743  -15.6316
            20  C5x C    30.4941  -21.0994
            21  O5x O    29.3024  -21.7304
            22  C3b C    31.6281  -17.7293
            23  C3a C    30.4139  -17.0283
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   12  22 1
            26   22  23 3
///
ENTRY       D03750                      Drug
NAME        Dextrothyroxine sodium (USAN);
            Choloxin (TN)
FORMULA     C15H10I4NO4. Na. xH2O
REMARK      ATC code: C10AX01
EFFICACY    Antihyperlipidemic
COMMENT     Dextrothyroxine is D-type isomer of Levothyroxine [DR:D08125]
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
DBLINKS     CAS: 7054-08-2
            PubChem: 17397839
            LigandBox: D03750
            NIKKAJI: J2.210.675I
ATOM        26
            1   C8y C    29.3441  -15.6972
            2   O2a O    28.1394  -14.9955
            3   C8x C    29.3558  -17.0890
            4   C8x C    30.5604  -14.9721
            5   C8y C    26.9465  -14.2880
            6   C8y C    30.5721  -17.7673
            7   C8y C    31.7767  -15.6504
            8   C8y C    25.7361  -14.9897
            9   C8y C    26.9465  -12.8786
            10  C8y C    31.7884  -17.0539
            11  X   I    30.5897  -19.1591
            12  X   I    32.9756  -14.9312
            13  C8x C    24.5315  -14.2880
            14  X   I    25.7478  -16.4046
            15  C8x C    25.7361  -12.1711
            16  X   I    28.1571  -12.1652
            17  O1a O    33.0107  -17.7322
            18  C8y C    24.5315  -12.8786
            19  C1b C    23.3328  -12.1652
            20  C1c C    22.1340  -12.8669
            21  C6a C    20.9352  -12.1594
            22  O6a O    20.9410  -10.7501
            23  O6a O    19.7305  -12.8611 #-
            24  N1a N    22.1316  -14.2807
            25  O0  O    21.5770  -17.9343
            26  Z   Na   17.4999  -12.8819 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23    7  10 1
            24   15  18 2
            25   20  24 1 #Up
BRACKET     1    19.6700  -19.0400   19.6700  -16.7300
            1    22.1200  -16.7300   22.1200  -19.0400
            1  x
  ORIGINAL  1   25
  REPEAT    1 
///
ENTRY       D03751                      Drug
NAME        Icopezil maleate (USAN)
FORMULA     C23H25N3O2. C4H4O4
EXACT_MASS  491.2056
MOL_WEIGHT  491.5357
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
COMMENT     Alzheimer's disease treatment, Cognition adjuvant
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 145815-98-1
            PubChem: 17397840
            LigandBox: D03751
ATOM        36
            1   C1b C    19.8100  -19.8800
            2   C1b C    21.0700  -20.5800
            3   C1y C    22.2600  -19.8800
            4   C1x C    22.2600  -18.5500
            5   C1x C    23.4500  -20.5800
            6   C1x C    23.4500  -17.8500
            7   C1x C    24.6400  -19.9500
            8   N1y N    24.6400  -18.5500
            9   C1b C    25.9000  -17.8500
            10  C8y C    27.0900  -18.5500
            11  C8x C    28.2800  -17.8500
            12  C8x C    27.0900  -19.9500
            13  C8x C    29.4700  -18.5500
            14  C8x C    28.2800  -20.5800
            15  C8x C    29.4700  -19.9500
            16  C8y C    18.6200  -20.5800
            17  N5x N    18.6200  -21.9800
            18  O2x O    17.2900  -22.4000
            19  C8y C    16.5200  -21.2800
            20  C8y C    17.2900  -20.1600
            21  C8x C    15.1200  -21.2800
            22  C8y C    14.4200  -20.0900
            23  C8y C    15.0500  -18.9000
            24  C8x C    16.4500  -18.9000
            25  N1x N    12.9500  -19.8100
            26  C5x C    12.9500  -18.4800
            27  C1x C    14.1400  -17.9200
            28  O5x O    11.6900  -17.7800
            29  C2b C    33.8800  -18.8300
            30  C2b C    35.6300  -18.8300
            31  C6a C    33.1800  -20.0900
            32  C6a C    36.3300  -20.0900
            33  O6a O    37.7300  -20.0900
            34  O6a O    31.7800  -20.0900
            35  O6a O    33.8800  -21.2800
            36  O6a O    35.6300  -21.2800
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15    7   8 1
            16   14  15 1
            17    1  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  20 2
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   26  28 2
            33   29  30 2
            34   29  31 1
            35   30  32 1
            36   32  33 2
            37   31  34 1
            38   31  35 2
            39   32  36 1
///
ENTRY       D03752                      Drug
NAME        Quinapril (INN)
FORMULA     C25H30N2O5
EXACT_MASS  438.2155
MOL_WEIGHT  438.5161
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C07398
            ATC code: C09AA06
            Chemical structure group: DG00338
            Product (DG00338): D00459<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Quinaprilat [DR:D03773]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 85441-61-8
            PubChem: 17397841
            ChEBI: 8713
            LigandBox: D03752
            NIKKAJI: J39.673G
ATOM        32
            1   C1x C    38.2900  -20.0200
            2   C8y C    39.4800  -19.3200
            3   N1y N    37.1000  -19.3200
            4   C8y C    39.4800  -17.9200
            5   C8x C    40.7400  -20.0200
            6   C1y C    37.1000  -17.9200
            7   C1x C    38.2900  -17.2200
            8   C8x C    40.7400  -17.2200
            9   C8x C    41.9300  -19.3200
            10  C8x C    41.9300  -17.9200
            11  N1b N    33.4600  -20.0200
            12  C1c C    32.2700  -19.3200
            13  C7a C    32.2700  -17.9200
            14  C1b C    31.0100  -20.0200
            15  O7a O    33.4600  -17.2200
            16  O6a O    31.0100  -17.2200
            17  C1b C    29.8200  -19.3200
            18  C1b C    33.4600  -15.8200
            19  C8y C    28.6300  -20.0200
            20  C1a C    32.2000  -15.1200
            21  C8x C    28.6300  -21.4200
            22  C8x C    27.3700  -19.3200
            23  C8x C    27.3700  -22.1200
            24  C8x C    26.1800  -20.0200
            25  C8x C    26.1800  -21.4200
            26  C1c C    34.6500  -19.3200
            27  C5a C    35.8400  -20.0200
            28  O5a O    35.8400  -21.4200
            29  C1a C    34.6500  -17.9200
            30  C6a C    37.1000  -16.5200
            31  O6a O    38.2900  -15.7500
            32  O6a O    35.8400  -15.8200
BOND        34
            1     6   7 1
            2     9  10 1
            3     1   2 1
            4     1   3 1
            5    11  12 1
            6    12  13 1 #Up
            7    12  14 1
            8    13  15 1
            9    13  16 2
            10   14  17 1
            11   15  18 1
            12   17  19 1
            13   18  20 1
            14   19  21 1
            15   19  22 2
            16   21  23 2
            17   22  24 1
            18   23  25 1
            19   24  25 2
            20    2   4 2
            21   11  26 1
            22    2   5 1
            23   26  27 1
            24   27   3 1
            25    3   6 1
            26   27  28 2
            27    4   7 1
            28   26  29 1 #Up
            29    4   8 1
            30    6  30 1 #Down
            31    5   9 2
            32   30  31 1
            33    8  10 2
            34   30  32 2
///
ENTRY       D03753                      Drug
NAME        Perindopril (USAN/INN)
FORMULA     C19H32N2O5
EXACT_MASS  368.2311
MOL_WEIGHT  368.4678
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C07706
            ATC code: C09AA04
            Chemical structure group: DG00337
            Product (DG00337): D00624<JP/US>
            Product (mixture): D11581<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Perindoprilat [CPD:C21517]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 82834-16-0
            PubChem: 17397842
            ChEBI: 8024
            LigandBox: D03753
            NIKKAJI: J23.744B
ATOM        26
            1   N1y N    36.2600  -19.6700
            2   C1y C    37.5900  -20.2300
            3   C1y C    36.4700  -18.2700
            4   C5a C    35.0700  -20.3700
            5   C1y C    38.5000  -19.1800
            6   C1x C    38.0100  -21.5600
            7   C1x C    37.8000  -17.9200
            8   C6a C    36.4000  -16.8700
            9   C1c C    33.8800  -19.6700
            10  O5a O    35.0700  -21.7700
            11  C1x C    39.9000  -19.4600
            12  C1x C    39.3400  -21.8400
            13  O6a O    37.6600  -16.1000
            14  O6a O    35.2100  -16.1700
            15  N1b N    32.6200  -20.3700
            16  C1a C    33.8800  -18.2700
            17  C1x C    40.3200  -20.7900
            18  C1c C    31.4300  -19.6700
            19  C7a C    31.4300  -18.2700
            20  C1b C    30.2400  -20.3700
            21  O7a O    32.6200  -17.5700
            22  O6a O    30.2400  -17.5700
            23  C1b C    28.9800  -19.6700
            24  C1b C    32.6200  -16.1700
            25  C1a C    27.7900  -20.3700
            26  C1a C    31.4300  -15.4700
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
///
ENTRY       D03754                      Drug
NAME        Dezaguanine (USAN/INN)
FORMULA     C6H6N4O
EXACT_MASS  150.0542
MOL_WEIGHT  150.138
REMARK      Chemical structure group: DG02879
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     purine nucleoside analog
DBLINKS     CAS: 41729-52-6
            PubChem: 17397843
            LigandBox: D03754
            NIKKAJI: J23.291B
ATOM        11
            1   N4x N    20.3000  -16.1700
            2   C8y C    20.3000  -17.5700
            3   C8x C    19.1100  -18.2700
            4   C8y C    17.8500  -17.5700
            5   C8y C    17.8500  -16.1700
            6   C8y C    19.1100  -15.4700
            7   N4x N    16.5200  -17.9900
            8   C8x C    15.7500  -16.8700
            9   N5x N    16.5200  -15.7500
            10  O5x O    19.1100  -14.0700
            11  N1a N    21.4900  -18.2700
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 2
            12    2  11 1
///
ENTRY       D03755                      Drug
NAME        Dezaguanine mesylate (USAN)
FORMULA     C6H6N4O. CH4SO3
EXACT_MASS  246.0423
MOL_WEIGHT  246.2437
REMARK      Chemical structure group: DG02879
EFFICACY    Antineoplastic, Antimetabolite
DBLINKS     CAS: 87434-82-0
            PubChem: 17397844
            LigandBox: D03755
ATOM        16
            1   N4x N    17.5000  -16.5900
            2   C8y C    17.5000  -17.9900
            3   C8x C    16.3100  -18.6900
            4   C8y C    15.0500  -17.9900
            5   C8y C    15.0500  -16.5900
            6   C8y C    16.3100  -15.8900
            7   N4x N    13.7200  -18.4100
            8   C8x C    12.9500  -17.2900
            9   N5x N    13.7200  -16.1700
            10  O5x O    16.3100  -14.4900
            11  N1a N    18.6900  -18.6900
            12  O1d O    22.8900  -15.6800
            13  S4a S    22.8900  -17.0800
            14  C1a C    21.4900  -17.0800
            15  O1d O    24.2900  -17.0800
            16  O1d O    22.8900  -18.4800
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 2
            12    2  11 1
            13   12  13 2
            14   13  14 1
            15   13  15 1
            16   13  16 2
///
ENTRY       D03756                      Drug
NAME        Indolapril hydrochloride (USAN)
FORMULA     C24H34N2O5. HCl
EXACT_MASS  466.2235
MOL_WEIGHT  466.9981
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 80828-32-6
            PubChem: 17397845
            LigandBox: D03756
ATOM        32
            1   N1y N    36.2600  -19.6000
            2   C1y C    37.5900  -20.1600
            3   C1y C    36.4700  -18.2000
            4   C5a C    35.0700  -20.3000
            5   C1y C    38.5000  -19.1100
            6   C1x C    38.0100  -21.4900
            7   C1x C    37.8000  -17.8500
            8   C6a C    36.4000  -16.8000
            9   C1c C    33.8800  -19.6000
            10  O5a O    35.0700  -21.7000
            11  C1x C    39.9000  -19.3900
            12  C1x C    39.3400  -21.7700
            13  O6a O    37.6600  -16.1000
            14  O6a O    35.2100  -16.1700
            15  N1b N    32.6200  -20.3000
            16  C1a C    33.8800  -18.2000
            17  C1x C    40.3200  -20.7200
            18  C1c C    31.4300  -19.6000
            19  C7a C    31.4300  -18.2000
            20  C1b C    30.2400  -20.3000
            21  O7a O    32.6200  -17.5000
            22  O6a O    30.2400  -17.5000
            23  C1b C    28.9800  -19.6000
            24  C1b C    32.6200  -16.1700
            25  C8y C    27.7900  -20.3000
            26  C1a C    31.4300  -15.4700
            27  C8x C    26.5719  -19.6099
            28  C8x C    25.3652  -20.3197
            29  C8x C    25.3066  -21.7197
            30  C8x C    26.5947  -22.4098
            31  C8x C    27.8014  -21.7000
            32  X   Cl   44.1700  -19.6700
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
            28   25  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   25  31 1
///
ENTRY       D03757                      Drug
NAME        Dezinamide (USAN/INN)
FORMULA     C11H11F3N2O2
EXACT_MASS  260.0773
MOL_WEIGHT  260.2125
EFFICACY    Anticonvulsant
DBLINKS     CAS: 91077-32-6
            PubChem: 17397846
            ChEBI: 188787
            LigandBox: D03757
            NIKKAJI: J550.707C
ATOM        18
            1   C8y C    26.0796  -15.6443
            2   C8x C    27.2762  -16.3355
            3   C8y C    28.4862  -15.6372
            4   C8x C    28.4865  -14.2403
            5   C8x C    27.2898  -13.5491
            6   C8x C    26.0799  -14.2474
            7   C1d C    29.7145  -16.3467
            8   X   F    30.9242  -17.0452
            9   X   F    30.4130  -15.1369
            10  X   F    29.0160  -17.5565
            11  O2a O    24.9045  -16.3219
            12  C1y C    23.6990  -15.6250
            13  C1x C    23.3358  -14.2666
            14  N1y N    21.9775  -14.6299
            15  C1x C    22.3407  -15.9882
            16  C5a C    20.7673  -13.9304
            17  N1a N    19.5718  -14.6200
            18  O5a O    20.7680  -12.5302
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   12  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D03758                      Drug
NAME        Libenzapril (USAN/INN)
FORMULA     C18H25N3O5
EXACT_MASS  363.1794
MOL_WEIGHT  363.4082
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 109214-55-3
            PubChem: 17397847
            ChEBI: 177593
            LigandBox: D03758
            NIKKAJI: J227.666F
ATOM        26
            1   C1y C    33.6000  -16.6600
            2   C5x C    34.4400  -17.7100
            3   C1x C    33.8100  -15.2600
            4   N1y N    35.8400  -17.7100
            5   C1x C    35.0700  -14.6300
            6   C8y C    36.6800  -16.5900
            7   C8y C    36.4000  -15.1900
            8   C8x C    38.0800  -16.9400
            9   C8x C    39.0600  -16.0300
            10  C8x C    38.7100  -14.6300
            11  C8x C    37.3800  -14.2100
            12  O5x O    33.7400  -18.9700
            13  C1b C    36.5400  -18.9000
            14  C6a C    37.9400  -18.9000
            15  O6a O    38.6400  -20.0900
            16  O6a O    38.6400  -17.7100
            17  C6a C    31.1500  -15.1900
            18  C1c C    31.1500  -16.5900
            19  N1b N    32.3400  -17.3600
            20  O6a O    29.9600  -14.4900
            21  C1b C    29.9600  -17.2900
            22  C1b C    28.7700  -16.5900
            23  C1b C    27.5100  -17.2900
            24  C1b C    26.3200  -16.5200
            25  N1a N    25.1300  -17.2200
            26  O6a O    32.4100  -14.5600
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 2
            13    2  12 2
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   17  18 1
            19   18  19 1
            20    1  19 1 #Up
            21   17  20 1
            22   18  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   17  26 2
///
ENTRY       D03759                      Drug
NAME        Diacetolol hydrochloride (USAN)
FORMULA     C16H24N2O4. HCl
EXACT_MASS  344.1503
MOL_WEIGHT  344.8337
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 69796-04-9
            PubChem: 17397848
            LigandBox: D03759
ATOM        23
            1   C8y C    30.8733  -17.2924
            2   C8y C    29.6830  -17.9925
            3   C8x C    32.1334  -17.9925
            4   O2a O    30.8733  -15.8922
            5   C8x C    29.6830  -19.3927
            6   C5a C    28.4229  -17.2924
            7   C8x C    32.1334  -19.3227
            8   C1b C    32.0634  -15.1921
            9   C8y C    30.9433  -20.0929
            10  C1a C    27.2326  -17.9925
            11  O5a O    28.4229  -15.8922
            12  C1c C    33.2537  -15.8222
            13  N1b N    30.9433  -21.4932
            14  C1b C    34.5138  -15.1220
            15  O1a O    33.2537  -17.2224
            16  C5a C    29.7530  -22.1932
            17  N1b N    35.7041  -15.8222
            18  C1a C    28.4929  -21.4932
            19  O5a O    29.7530  -23.5935
            20  C1c C    36.8942  -15.1220
            21  C1a C    38.1545  -15.7522
            22  C1a C    36.8942  -13.7219
            23  X   Cl   40.8150  -19.5328
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    7   9 2
///
ENTRY       D03760                      Drug
NAME        Pentopril (USAN/INN)
FORMULA     C18H23NO5
EXACT_MASS  333.1576
MOL_WEIGHT  333.3789
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 82924-03-6
            PubChem: 17397849
            LigandBox: D03760
            NIKKAJI: J33.162G
ATOM        24
            1   N1y N    37.7300  -19.2500
            2   C8y C    38.9900  -19.8100
            3   C1y C    37.8700  -17.8500
            4   C5a C    36.4700  -19.9500
            5   C8y C    39.9000  -18.8300
            6   C1x C    39.2000  -17.5700
            7   C6a C    37.8700  -16.4500
            8   C1c C    35.2800  -19.2500
            9   O5a O    36.4700  -21.3500
            10  O6a O    39.0600  -15.7500
            11  O6a O    36.6100  -15.8200
            12  C1b C    34.0900  -19.9500
            13  C1a C    35.2800  -17.8500
            14  C1c C    32.8300  -19.2500
            15  C7a C    31.6400  -20.0200
            16  C1a C    32.8300  -17.9200
            17  C8x C    39.4021  -21.1480
            18  C8x C    40.7669  -21.4600
            19  C8x C    41.6769  -20.4800
            20  C8x C    41.2648  -19.1420
            21  O7a O    30.3936  -19.3824
            22  O6a O    31.6410  -21.4182
            23  C1b C    29.2051  -20.1514
            24  C1a C    27.9504  -19.5093
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 1 #Up
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Down
            16    5   6 1
            17    2  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21    5  20 2
            22   15  21 1
            23   15  22 2
            24   21  23 1
            25   23  24 1
///
ENTRY       D03761                      Drug
NAME        Diacetylated monoglycerides (NF)
EFFICACY    Pharmaceutic aid (plasticizer)
DBLINKS     PubChem: 17397850
///
ENTRY       D03762                      Drug
NAME        Diamocaine cyclamate (USAN)
FORMULA     C25H37N3O. (C6H13NO3S)2
EXACT_MASS  753.4169
MOL_WEIGHT  754.0554
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 23469-05-8
            PubChem: 17397851
            LigandBox: D03762
            NIKKAJI: J244.545J
ATOM        51
            1   C8x C    15.3379  -12.6859
            2   C8x C    15.3379  -14.0898
            3   C8x C    16.5537  -14.7918
            4   C8x C    17.7696  -14.0898
            5   C8y C    17.7696  -12.6859
            6   C8x C    16.5537  -11.9839
            7   N1b N    19.0041  -11.9729
            8   C1b C    20.2127  -12.6706
            9   C1b C    21.3983  -11.9859
            10  N1y N    22.5957  -12.6771
            11  C1x C    22.5958  -14.0895
            12  C1x C    23.8117  -14.7914
            13  C1z C    25.0275  -14.0893
            14  C1x C    25.0273  -12.6768
            15  C1x C    23.8114  -11.9750
            16  O2a O    26.2411  -13.3884
            17  C1b C    27.4396  -14.0803
            18  C8y C    25.0277  -15.4938
            19  C8x C    23.8099  -16.1970
            20  C8x C    23.8101  -17.6010
            21  C8x C    25.0260  -18.3027
            22  C8x C    26.2437  -17.5996
            23  C8x C    26.2436  -16.1956
            24  C1b C    28.6303  -13.3928
            25  N1c N    29.8250  -14.0825
            26  C1b C    31.0176  -13.3939
            27  C1b C    29.8252  -15.4935
            28  C1a C    32.2114  -14.0831
            29  C1a C    31.0210  -16.1839
            30  C1y C    35.9640  -15.8031
            31  N1b N    35.9640  -14.4866
            32  C1x C    34.8355  -16.4144
            33  C1x C    37.0925  -16.4144
            34  S4a S    37.5157  -13.4992
            35  C1x C    34.8355  -17.7781
            36  C1x C    37.0925  -17.7781
            37  O1d O    38.0331  -14.7687
            38  O1d O    38.8323  -12.8408
            39  O1d O    36.9045  -12.0885
            40  C1x C    35.9640  -18.4364
            41  C1y C    35.9640  -15.8031
            42  N1b N    35.9640  -14.4866
            43  S4a S    37.5157  -13.4992
            44  O1d O    38.0331  -14.7687
            45  O1d O    38.8323  -12.8408
            46  O1d O    36.9045  -12.0885
            47  C1x C    34.8355  -16.4144
            48  C1x C    34.8355  -17.7781
            49  C1x C    35.9640  -18.4364
            50  C1x C    37.0925  -17.7781
            51  C1x C    37.0925  -16.4144
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   17  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   27  29 1
            32   30  31 1
            33   30  32 1
            34   30  33 1
            35   31  34 1
            36   32  35 1
            37   33  36 1
            38   34  37 1
            39   34  38 2
            40   34  39 2
            41   35  40 1
            42   36  40 1
            43   41  42 1
            44   41  47 1
            45   41  51 1
            46   42  43 1
            47   47  48 1
            48   51  50 1
            49   43  44 1
            50   43  45 2
            51   43  46 2
            52   48  49 1
            53   50  49 1
BRACKET     1    34.4400  -18.6900   34.4400  -11.5500
            1    39.3400  -11.5500   39.3400  -18.6900
            1  2
  ORIGINAL  1   30  31  34  37  38  39  32  35  40  36  33
  REPEAT    1   41  42  43  44  45  46  47  48  49  50  51
///
ENTRY       D03763                      Drug
NAME        Pivopril (USAN/INN)
FORMULA     C16H27NO4S
EXACT_MASS  329.1661
MOL_WEIGHT  329.4549
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 81045-50-3
            PubChem: 17397852
            ChEBI: 188840
            LigandBox: D03763
            NIKKAJI: J25.812A
ATOM        22
            1   N1c N    36.5006  -19.3359
            2   C5a C    35.2395  -20.0365
            3   C1c C    34.0485  -19.3359
            4   O5a O    35.2395  -21.4377
            5   C1b C    32.8576  -20.0365
            6   C1a C    34.0485  -17.9348
            7   S2a S    31.5965  -19.3359
            8   C5a C    30.4055  -20.1066
            9   O5a O    30.4055  -21.5077
            10  C1b C    37.7023  -20.0564
            11  C1y C    36.4537  -17.9350
            12  C6a C    38.9272  -19.3760
            13  O6a O    40.1610  -20.1153
            14  O6a O    38.9502  -18.0048
            15  C1x C    37.5851  -17.1409
            16  C1x C    37.1796  -15.8194
            17  C1x C    35.7974  -15.7968
            18  C1x C    35.3489  -17.1043
            19  C1d C    29.1747  -19.4370
            20  C1a C    27.9613  -18.7364
            21  C1a C    29.8753  -18.2235
            22  C1a C    28.4741  -20.6504
BOND        22
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     7   8 1
            8     8   9 2
            9     1  10 1
            10    1  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   11  18 1
            19    8  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
///
ENTRY       D03764                      Drug
NAME        Diapamide (USAN);
            Tiamizide
FORMULA     C9H11ClN2O3S
EXACT_MASS  262.0179
MOL_WEIGHT  262.7132
EFFICACY    Antihypertensive, Diuretic
DBLINKS     CAS: 3688-85-5
            PubChem: 17397853
            LigandBox: D03764
            NIKKAJI: J8.207D
ATOM        16
            1   C8y C    17.4300  -16.1700
            2   C8x C    17.4300  -17.5700
            3   C8x C    18.6200  -15.4700
            4   C8x C    18.6200  -18.2700
            5   C8y C    19.8100  -16.1700
            6   C8y C    19.8100  -17.5700
            7   X   Cl   21.0000  -18.2700
            8   C5a C    16.1700  -15.4700
            9   N1b N    14.9800  -16.1700
            10  C1a C    13.7900  -15.4700
            11  O5a O    16.1700  -14.0700
            12  S4a S    21.0700  -15.4700
            13  O3c O    20.0200  -14.4900
            14  O3c O    22.0599  -16.4599
            15  N1b N    22.2824  -14.7700
            16  C1a C    23.4779  -15.4604
BOND        16
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     5   6 2
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    5  12 1
            13   12  13 2
            14   12  14 2
            15   12  15 1
            16   15  16 1
///
ENTRY       D03765                      Drug
NAME        Spirapril hydrochloride (USAN);
            Renormax (TN)
FORMULA     C22H30N2O5S2. HCl
EXACT_MASS  502.1363
MOL_WEIGHT  503.0749
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA11
            Chemical structure group: DG00342
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 94841-17-5
            PubChem: 17397854
            LigandBox: D03765
            NIKKAJI: J1.597.516D
ATOM        32
            1   N1y N    33.3340  -17.8513
            2   C5a C    32.1482  -18.5488
            3   C1c C    30.9623  -17.8513
            4   O5a O    32.1482  -19.9439
            5   N1b N    29.7067  -18.5488
            6   C1a C    30.9623  -16.4562
            7   C1c C    28.5209  -17.8513
            8   C7a C    28.5209  -16.4562
            9   C1b C    27.3351  -18.5488
            10  O7a O    29.7067  -15.7586
            11  O6a O    27.3351  -15.7586
            12  C1b C    26.0795  -17.8513
            13  C1b C    29.7067  -14.3635
            14  C8y C    24.8936  -18.5488
            15  C1a C    28.5209  -13.6659
            16  C1y C    33.3340  -16.4513
            17  C1x C    34.6655  -18.2839
            18  C1z C    35.4884  -17.1513
            19  C1x C    34.6655  -16.0186
            20  S2x S    36.3098  -18.2846
            21  C1x C    37.6418  -17.8535
            22  C1x C    37.6434  -16.4535
            23  S2x S    36.3125  -16.0193
            24  C6a C    33.3340  -15.0513
            25  O6a O    34.5364  -14.3570
            26  O6a O    32.1105  -14.3449
            27  C8x C    23.6962  -17.8701
            28  C8x C    22.4893  -18.5798
            29  C8x C    22.5005  -19.9798
            30  C8x C    23.6980  -20.6584
            31  C8x C    24.9048  -19.9488
            32  X   Cl   41.7744  -18.1303
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     7   8 1 #Up
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15    1  16 1
            16    1  17 1
            17   17  18 1
            18   18  19 1
            19   16  19 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   16  24 1 #Down
            26   24  25 1
            27   24  26 2
            28   14  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   14  31 1
///
ENTRY       D03766                      Drug
NAME        Diaplasinin (USAN)
FORMULA     C32H31N5O
EXACT_MASS  501.2529
MOL_WEIGHT  501.6214
EFFICACY    Antithrombotic, Plasminogen activator inhibitor 1 (PAI1) inhibitor
COMMENT     Treatment of fibrinolytic impairment diseases
TARGET      SERPINE1 (PAI1) [HSA:5054] [KO:K03982]
DBLINKS     CAS: 481631-45-2
            PubChem: 17397855
            LigandBox: D03766
ATOM        38
            1   C8x C    10.8453  -15.9689
            2   C8x C    10.8453  -14.5573
            3   C8x C    12.0451  -13.8515
            4   C8y C    13.3156  -14.5573
            5   C8y C    13.3156  -15.9689
            6   C8x C    12.0451  -16.6747
            7   C8y C    14.6565  -14.1339
            8   C8y C    15.4329  -15.2630
            9   N4y N    14.6565  -16.3923
            10  C8y C    16.8444  -15.2630
            11  C8x C    17.5502  -14.0632
            12  C8y C    18.9618  -14.0632
            13  C8y C    19.6675  -15.2630
            14  C8x C    18.9618  -16.4629
            15  C8x C    17.5502  -16.4629
            16  C8x C    19.6675  -12.7929
            17  C8x C    21.0790  -12.7929
            18  C8y C    21.7848  -14.0632
            19  C8x C    21.0790  -15.2630
            20  O2a O    23.1964  -14.0632
            21  C1b C    23.9022  -12.8634
            22  C8y C    25.3137  -12.8634
            23  N5x N    26.1606  -11.7342
            24  N5x N    27.4310  -12.1577
            25  N5x N    27.4310  -13.4987
            26  N4x N    26.1606  -13.9927
            27  C1b C    14.6565  -12.7272
            28  C1b C    14.6565  -17.7990
            29  C1b C    13.4535  -12.0327
            30  C1b C    12.2551  -12.7248
            31  C1b C    11.0607  -12.0352
            32  C1a C     9.8645  -12.7261
            33  C8y C    15.8409  -18.4826
            34  C8x C    15.8410  -19.8798
            35  C8x C    17.0535  -20.5798
            36  C8x C    18.2659  -19.8797
            37  C8x C    18.2658  -18.4825
            38  C8x C    17.0533  -17.7826
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   13  19 1
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   22  26 1
            31    7  27 1
            32    9  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   28  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   33  38 1
///
ENTRY       D03767                      Drug
NAME        Zofenopril calcium (USAN);
            Zoprace (TN)
FORMULA     (C22H22NO4S2)2. Ca
EXACT_MASS  896.1606
MOL_WEIGHT  897.1668
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA15
            Chemical structure group: DG00346
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Zofenoprilat [CPD:C21576]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 81938-43-4
            PubChem: 17397856
            ChEBI: 82600
            LigandBox: D03767
            NIKKAJI: J580.867G
ATOM        59
            1   N1y N    24.3545  -18.2603
            2   C1x C    25.6790  -18.8180
            3   C1y C    24.5636  -16.8661
            4   C5a C    23.1694  -18.9574
            5   C1y C    26.5853  -17.7723
            6   C1x C    25.8882  -16.5175
            7   C6a C    24.4939  -15.4719
            8   C1c C    21.9843  -18.2603
            9   O5a O    23.1694  -20.3517
            10  O6a O    25.7487  -14.7051 #-
            11  O6a O    23.3088  -14.7748
            12  C1b C    20.7295  -18.9574
            13  C1a C    21.9843  -16.8661
            14  S2a S    27.9720  -17.8464
            15  S2a S    19.5221  -18.2603
            16  C5a C    18.3146  -18.9574
            17  C8y C    17.1072  -18.2603
            18  O5a O    18.3146  -20.3515
            19  C8x C    17.1072  -16.8661
            20  C8x C    15.8998  -16.1690
            21  C8x C    14.6923  -16.8661
            22  C8x C    14.6923  -18.2603
            23  C8x C    15.8998  -18.9574
            24  C8y C    28.7420  -16.6628
            25  C8x C    30.1420  -16.6628
            26  C8x C    30.8420  -15.4504
            27  C8x C    30.1420  -14.2379
            28  C8x C    28.7420  -14.2379
            29  C8x C    28.0420  -15.4504
            30  Z   Ca   33.2024  -16.8745 #2+
            31  N1y N    24.3545  -18.2603
            32  C1x C    25.6790  -18.8180
            33  C1y C    26.5853  -17.7723
            34  C1x C    25.8882  -16.5175
            35  C1y C    24.5636  -16.8661
            36  C6a C    24.4939  -15.4719
            37  O6a O    25.7487  -14.7051 #-
            38  O6a O    23.3088  -14.7748
            39  S2a S    27.9720  -17.8464
            40  C8y C    28.7420  -16.6628
            41  C8x C    30.1420  -16.6628
            42  C8x C    30.8420  -15.4504
            43  C8x C    30.1420  -14.2379
            44  C8x C    28.7420  -14.2379
            45  C8x C    28.0420  -15.4504
            46  C5a C    23.1694  -18.9574
            47  C1c C    21.9843  -18.2603
            48  C1b C    20.7295  -18.9574
            49  S2a S    19.5221  -18.2603
            50  C5a C    18.3146  -18.9574
            51  C8y C    17.1072  -18.2603
            52  C8x C    17.1072  -16.8661
            53  C8x C    15.8998  -16.1690
            54  C8x C    14.6923  -16.8661
            55  C8x C    14.6923  -18.2603
            56  C8x C    15.8998  -18.9574
            57  O5a O    18.3146  -20.3515
            58  C1a C    21.9843  -16.8661
            59  O5a O    23.1694  -20.3517
BOND        62
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 1 #Up
            13    5   6 1
            14    5  14 1 #Down
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   17  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   31  32 1
            33   31  35 1
            34   31  46 1
            35   32  33 1
            36   35  34 1
            37   35  36 1 #Down
            38   46  47 1
            39   46  59 2
            40   36  37 1
            41   36  38 2
            42   47  48 1
            43   47  58 1 #Up
            44   33  34 1
            45   33  39 1 #Down
            46   48  49 1
            47   49  50 1
            48   50  51 1
            49   50  57 2
            50   51  52 2
            51   52  53 1
            52   53  54 2
            53   54  55 1
            54   55  56 2
            55   51  56 1
            56   39  40 1
            57   40  41 2
            58   41  42 1
            59   42  43 2
            60   43  44 1
            61   44  45 2
            62   40  45 1
BRACKET     1    14.0700  -20.7900   14.0700  -13.7200
            1    31.0800  -13.7200   31.0800  -20.7900
            1  2
  ORIGINAL  1    1   2   5   6   3   7  10  11  14  24  25  26  27  28  29   4
            1    8  12  15  16  17  19  20  21  22  23  18  13   9
  REPEAT    1   31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
            1   47  48  49  50  51  52  53  54  55  56  57  58  59
///
ENTRY       D03768                      Drug
NAME        Diatrizoate sodium I 125 (USAN)
FORMULA     C11H8I3N2O4. Na
EXACT_MASS  629.752
MOL_WEIGHT  635.8954
REMARK      ATC code: V08AA01
            Chemical structure group: DG01172
            Product (DG01172): D01940<JP/US> D02015<US>
EFFICACY    Diagnostic aid (contrast medium, radioactive)
INTERACTION  
DBLINKS     PubChem: 17397857
            LigandBox: D03768
ATOM        21
            1   C8y C    32.7904  -19.7339
            2   C8y C    32.7904  -18.3329
            3   C8y C    34.0047  -20.4344
            4   C8y C    34.0047  -17.6325
            5   X   I    31.5703  -17.6266
            6   C8y C    35.2189  -19.7398
            7   X   I    33.9987  -21.8354
            8   C8y C    35.2189  -18.3388
            9   C6a C    34.0047  -16.2315
            10  N1b N    36.4332  -20.4287
            11  X   I    36.4332  -17.6209
            12  O6a O    32.7904  -15.5310
            13  O6a O    35.2189  -15.5310 #-
            14  C5a C    37.6414  -19.7282
            15  C1a C    38.8498  -20.4227
            16  O5a O    37.6357  -18.3271
            17  N1b N    31.5613  -20.4436
            18  C5a C    30.3722  -19.7571
            19  C1a C    29.1808  -20.4451
            20  O5a O    30.3720  -18.3400
            21  Z   Na   37.4016  -15.4787 #+
BOND        20
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    6   8 2
            17    1  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
///
ENTRY       D03769                      Drug
NAME        Enalaprilat (USP);
            Vasotec (TN)
FORMULA     C18H24N2O5. 2H2O
EXACT_MASS  384.1897
MOL_WEIGHT  384.4241
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Product: D03769<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
  DISEASE   Hypertension [DS:H01633]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 84680-54-6
            PubChem: 17397858
            ChEBI: 59877
            LigandBox: D03769
            NIKKAJI: J2.209.946I
ATOM        27
            1   N1y N    31.6105  -15.9104
            2   C1x C    31.6584  -14.5098
            3   C5a C    30.4236  -16.6086
            4   C1y C    32.9727  -16.3814
            5   C1x C    33.0284  -14.0686
            6   C1c C    29.2367  -15.9104
            7   O5a O    30.4236  -18.0050
            8   C1x C    33.8087  -15.2761
            9   N1b N    28.0498  -16.6086
            10  C1a C    29.3069  -14.5141
            11  C1c C    26.7930  -15.9803
            12  C1b C    25.6061  -16.6784
            13  C6a C    26.7930  -14.5839
            14  C1b C    24.3494  -15.9803
            15  O6a O    25.5363  -13.8857
            16  O6a O    27.9800  -13.8159
            17  C8y C    23.1625  -16.6784
            18  C8x C    21.9423  -15.9872
            19  C8x C    20.7356  -16.6970
            20  C8x C    20.7470  -18.0970
            21  C8x C    21.9672  -18.7883
            22  C8x C    23.1739  -18.0784
            23  C6a C    32.9727  -17.7814
            24  O6a O    31.7589  -18.4822
            25  O6a O    34.1825  -18.4799
            26  O0  O    38.1736  -16.1197
            27  O0  O    38.1736  -16.1197
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17    5   8 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24    4  23 1 #Up
            25   23  24 2
            26   23  25 1
BRACKET     1    36.1200  -17.1500   36.1200  -15.0500
            1    38.7800  -15.0500   38.7800  -17.1500
            1  2
  ORIGINAL  1   26
  REPEAT    1   27
///
ENTRY       D03770                      Drug
NAME        Diatrizoate sodium I 131 (USAN)
FORMULA     C11H8I3N2O4. Na
EXACT_MASS  647.7565
MOL_WEIGHT  635.8954
REMARK      ATC code: V08AA01
            Chemical structure group: DG01172
            Product (DG01172): D01940<JP/US> D02015<US>
EFFICACY    Diagnostic aid (contrast medium), Radioactive agent
INTERACTION  
DBLINKS     CAS: 14855-77-7
            PubChem: 17397859
            LigandBox: D03770
            NIKKAJI: J21.202D
ATOM        21
            1   C8y C    20.5913  -18.1125
            2   C8y C    20.5913  -16.7123
            3   C8y C    21.8049  -18.8126
            4   N1b N    19.3778  -18.8126
            5   C8y C    21.8049  -16.0123
            6   X   I    19.3719  -16.0064
            7   C8y C    23.0184  -18.1184
            8   X   I    21.7989  -20.2128
            9   C5a C    18.1642  -18.1242
            10  C8y C    23.0184  -16.7182
            11  C6a C    21.8049  -14.6121
            12  N1b N    24.2320  -18.8069
            13  C1a C    16.9624  -18.8185
            14  O5a O    18.1584  -16.7182
            15  X   I    24.2320  -16.0007
            16  O6a O    20.5913  -13.9120
            17  O6a O    23.0184  -13.9120 #-
            18  C5a C    25.4395  -18.1068
            19  C1a C    26.6472  -18.8009
            20  O5a O    25.4338  -16.7065
            21  Z   Na   25.1998  -13.8598 #+
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19   18  20 2
            20    7  10 2
///
ENTRY       D03771                      Drug
NAME        Diaveridine (USAN/INN)
FORMULA     C13H16N4O2
EXACT_MASS  260.1273
MOL_WEIGHT  260.2917
CLASS       Antiparasitic
             DG01932  Antifolate, antiprotozoal
EFFICACY    Antiprotozoal
COMMENT     Veterinary medicine
TARGET      dihydrofolate reductase [KO:K13998]
INTERACTION  
DBLINKS     CAS: 5355-16-8
            PubChem: 17397860
            ChEBI: 123115
            PDB-CCD: KUP
            LigandBox: D03771
            NIKKAJI: J9.549D
ATOM        19
            1   C8y C    15.6100  -16.1700
            2   C8y C    15.6100  -14.7700
            3   C8x C    16.8000  -14.0700
            4   C8x C    18.0600  -14.7700
            5   C8y C    18.0600  -16.1700
            6   C8x C    16.8000  -16.8700
            7   C8x C    20.4400  -14.7700
            8   C8y C    20.4400  -16.1700
            9   C1b C    19.2500  -16.8700
            10  N5x N    21.7000  -14.0700
            11  C8y C    22.8900  -14.7700
            12  N5x N    22.8900  -16.1700
            13  C8y C    21.7000  -16.8700
            14  O2a O    14.4200  -16.8700
            15  C1a C    13.2300  -16.1700
            16  O2a O    14.4200  -14.0700
            17  C1a C    13.2300  -14.7700
            18  N1a N    21.7000  -18.2700
            19  N1a N    24.0800  -14.0700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    1  14 1
            16   14  15 1
            17    2  16 1
            18   16  17 1
            19   13  18 1
            20   11  19 1
///
ENTRY       D03772                      Drug
NAME        Fosinoprilat (USAN/INN)
FORMULA     C23H34NO5P
EXACT_MASS  435.2175
MOL_WEIGHT  435.4935
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C21542
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 95399-71-6
            PubChem: 17397861
            ChEBI: 116962
            PDB-CCD: KS8
            LigandBox: D03772
            NIKKAJI: J261.896F
ATOM        30
            1   C8x C    22.8900  -14.6300
            2   C8x C    22.8900  -16.0300
            3   C8x C    24.0800  -16.7300
            4   C8x C    25.3400  -16.0300
            5   C8y C    25.3400  -14.6300
            6   C8x C    24.0800  -13.9300
            7   C1b C    26.5300  -13.9300
            8   C1b C    27.7900  -14.6300
            9   C1b C    28.9800  -13.9300
            10  C1b C    30.1700  -14.6300
            11  P1a P    31.4300  -13.9300
            12  C1b C    32.6200  -14.6300
            13  C5a C    33.8100  -13.9300
            14  N1y N    35.0700  -14.6300
            15  O3b O    31.4300  -12.4600
            16  O5a O    33.8100  -12.5300
            17  C1x C    35.4900  -15.9600
            18  C1y C    36.8900  -15.9600
            19  C1x C    37.3100  -14.6300
            20  C1y C    36.1900  -13.7900
            21  C1y C    37.5900  -17.2200
            22  C1x C    36.8900  -18.4100
            23  C1x C    37.5900  -19.6000
            24  C1x C    38.9900  -19.6000
            25  C1x C    39.6900  -18.4100
            26  C1x C    38.9900  -17.2200
            27  C6a C    36.1900  -12.3900
            28  O6a O    37.3800  -11.6900
            29  O6a O    35.0000  -11.6900
            30  O1c O    31.4300  -15.4700
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   18  21 1 #Up
            29   20  27 1 #Down
            30   27  28 1
            31   27  29 2
            32   11  30 1
///
ENTRY       D03773                      Drug
NAME        Quinaprilat (USAN/INN)
FORMULA     C23H26N2O5
EXACT_MASS  410.1842
MOL_WEIGHT  410.4629
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C21540
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 85441-60-7
            PubChem: 17397862
            ChEBI: 140296
            LigandBox: D03773
ATOM        30
            1   C1x C    38.2900  -20.0200
            2   C8y C    39.4800  -19.3200
            3   N1y N    37.1000  -19.3200
            4   C8y C    39.4800  -17.9200
            5   C8x C    40.7400  -20.0200
            6   C1y C    37.1000  -17.9200
            7   C1x C    38.2900  -17.2200
            8   C8x C    40.7400  -17.2200
            9   C8x C    41.9300  -19.3200
            10  C8x C    41.9300  -17.9200
            11  N1b N    33.4600  -20.0200
            12  C1c C    32.2700  -19.3200
            13  C6a C    32.2700  -17.9200
            14  C1b C    31.0100  -20.0200
            15  O6a O    33.4600  -17.2200
            16  O6a O    31.0100  -17.2200
            17  C1b C    29.8200  -19.3200
            18  C8y C    28.6300  -20.0200
            19  C8x C    28.6300  -21.4200
            20  C8x C    27.3700  -19.3200
            21  C8x C    27.3700  -22.1200
            22  C8x C    26.1800  -20.0200
            23  C8x C    26.1800  -21.4200
            24  C1c C    34.6500  -19.3200
            25  C5a C    35.8400  -20.0200
            26  O5a O    35.8400  -21.4200
            27  C1a C    34.6500  -17.9200
            28  C6a C    37.1000  -16.5200
            29  O6a O    38.2900  -15.7500
            30  O6a O    35.8400  -15.8200
BOND        32
            1     6   7 1
            2     9  10 1
            3     1   2 1
            4     1   3 1
            5    11  12 1
            6    12  13 1 #Up
            7    12  14 1
            8    13  15 1
            9    13  16 2
            10   14  17 1
            11   17  18 1
            12   18  19 1
            13   18  20 2
            14   19  21 2
            15   20  22 1
            16   21  23 1
            17   22  23 2
            18    2   4 2
            19   11  24 1
            20    2   5 1
            21   24  25 1
            22   25   3 1
            23    3   6 1
            24   25  26 2
            25    4   7 1
            26   24  27 1 #Up
            27    4   8 1
            28    6  28 1 #Down
            29    5   9 2
            30   28  29 1
            31    8  10 2
            32   28  30 2
///
ENTRY       D03774                      Drug
NAME        Diaziquone (USAN/INN)
FORMULA     C16H20N4O6
EXACT_MASS  364.1383
MOL_WEIGHT  364.3532
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 57998-68-2
            PubChem: 17397863
            ChEBI: 90185
            LigandBox: D03774
            NIKKAJI: J22.970I
ATOM        26
            1   C2y C    18.8583  -18.0472
            2   C2y C    18.8583  -16.6471
            3   C5x C    20.0737  -15.9471
            4   C2y C    21.2819  -16.6471
            5   C2y C    21.2819  -18.0472
            6   C5x C    20.0737  -18.7471
            7   O5x O    20.0755  -20.1471
            8   O5x O    20.0755  -14.5471
            9   N1y N    17.6464  -15.9466
            10  N1y N    22.4949  -18.7463
            11  N1b N    17.6464  -18.7478
            12  N1b N    22.4949  -15.9481
            13  C7a C    23.7068  -16.6490
            14  O7a O    24.9198  -15.9498
            15  C1b C    26.1316  -16.6508
            16  C1a C    27.3445  -15.9517
            17  C1x C    23.8919  -18.7427
            18  C1x C    23.1884  -19.9579
            19  C1x C    16.2437  -15.9488
            20  C1x C    16.9486  -14.7345
            21  O6a O    23.7056  -18.0598
            22  C7a C    16.4341  -18.0488
            23  O7a O    15.2293  -18.7454
            24  O6a O    16.4334  -16.6601
            25  C1b C    14.0458  -18.0631
            26  C1a C    12.8534  -18.7527
BOND        28
            1     5   6 1
            2     4  12 1
            3     6   1 1
            4    12  13 1
            5    13  14 1
            6     6   7 2
            7    14  15 1
            8     1   2 2
            9    15  16 1
            10    3   8 2
            11    2   3 1
            12    2   9 1
            13    3   4 1
            14    5  10 1
            15   10  17 1
            16   10  18 1
            17   18  17 1
            18    4   5 2
            19    1  11 1
            20    9  19 1
            21    9  20 1
            22   20  19 1
            23   13  21 2
            24   11  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
///
ENTRY       D03775                      Drug
NAME        Spiraprilat (USAN/INN)
FORMULA     C20H26N2O5S2
EXACT_MASS  438.1283
MOL_WEIGHT  438.5608
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 83602-05-5
            PubChem: 17397864
            ChEBI: 141522
            LigandBox: D03775
            NIKKAJI: J258.533B
ATOM        29
            1   N1y N    29.6100   -8.6100
            2   C5a C    28.4200   -9.3100
            3   C1c C    27.2300   -8.6100
            4   O5a O    28.4200  -10.7100
            5   N1b N    25.9700   -9.3100
            6   C1a C    27.2300   -7.2100
            7   C1c C    24.7800   -8.6100
            8   C6a C    24.7800   -7.2100
            9   C1b C    23.6600   -9.3100
            10  O6a O    25.9700   -6.5100
            11  O6a O    23.6600   -6.5100
            12  C1b C    22.4000   -8.6100
            13  C8y C    21.2100   -9.3100
            14  C1y C    29.6100   -7.2100
            15  C1x C    30.9400   -9.0300
            16  C1z C    31.7800   -7.9100
            17  C1x C    30.9400   -6.7900
            18  S2x S    32.6200   -9.0300
            19  C1x C    33.9500   -8.6100
            20  C1x C    33.9500   -7.2100
            21  S2x S    32.6200   -6.7900
            22  C6a C    29.6100   -5.8100
            23  O6a O    30.8000   -5.1100
            24  O6a O    28.4200   -5.1100
            25  C8x C    20.0200   -8.6100
            26  C8x C    18.7600   -9.3100
            27  C8x C    18.7600  -10.7100
            28  C8x C    20.0200  -11.4100
            29  C8x C    21.2100  -10.7100
BOND        31
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     7   8 1 #Up
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   12  13 1
            13    1  14 1
            14    1  15 1
            15   15  16 1
            16   16  17 1
            17   14  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   14  22 1 #Down
            24   22  23 1
            25   22  24 2
            26   13  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   13  29 1
///
ENTRY       D03776                      Drug
NAME        Zofenoprilat arginine (USAN)
FORMULA     C15H19NO3S2. C6H14N4O2
EXACT_MASS  499.1923
MOL_WEIGHT  499.6472
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 81872-09-5
            PubChem: 17397865
            ChEBI: 82603
            LigandBox: D03776
ATOM        33
            1   N1y N    16.7773  -18.2717
            2   C1x C    18.1026  -18.8298
            3   C1y C    16.9865  -16.8766
            4   C5a C    15.5914  -18.9693
            5   C1y C    19.0094  -17.7834
            6   C1x C    18.3119  -16.5278
            7   C6a C    16.9168  -15.4815
            8   C1c C    14.4056  -18.2717
            9   O5a O    15.5914  -20.3644
            10  O6a O    18.1724  -14.7142
            11  O6a O    15.7309  -14.7840
            12  C1b C    13.1500  -18.9693
            13  C1a C    14.4056  -16.8766
            14  S2a S    20.4045  -17.9230
            15  S1a S    11.9641  -18.2717
            16  C8y C    21.2108  -16.8006
            17  C8x C    22.6108  -16.8006
            18  C8x C    23.3108  -15.5882
            19  C8x C    22.6108  -14.3758
            20  C8x C    21.2108  -14.3758
            21  C8x C    20.5108  -15.5882
            22  C1b C    28.4195  -17.8569
            23  C1b C    29.6751  -18.5544
            24  C1c C    27.2337  -18.4847
            25  C1b C    30.8610  -17.8569
            26  C6a C    26.0479  -17.7871
            27  N1a N    27.2337  -19.8798
            28  N1b N    32.0468  -18.5544
            29  O6a O    24.8620  -18.4149
            30  O6a O    26.0479  -16.3920
            31  C2c C    33.3024  -17.9266
            32  N1a N    34.5580  -18.6242
            33  N2a N    33.3024  -16.4618
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 1 #Up
            13    5   6 1
            14    5  14 1 #Down
            15   12  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   22  23 1
            24   22  24 1
            25   23  25 1
            26   24  26 1
            27   24  27 1 #Down
            28   25  28 1
            29   26  29 1
            30   26  30 2
            31   28  31 1
            32   31  32 1
            33   31  33 2
///
ENTRY       D03777                      Drug
NAME        Dibenzothiophene (USAN)
FORMULA     C12H8S
EXACT_MASS  184.0347
MOL_WEIGHT  184.2569
REMARK      Same as: C20125
EFFICACY    Keratolytic
DBLINKS     CAS: 132-65-0
            PubChem: 17397866
            ChEBI: 23681
            PDB-CCD: 83R
            LigandBox: D03777
            NIKKAJI: J2.523B
ATOM        13
            1   C8y C    16.3800  -17.0100
            2   C8y C    17.7800  -17.0100
            3   C8y C    18.2126  -15.6785
            4   S2x S    17.0800  -14.8556
            5   C8y C    15.9474  -15.6785
            6   C8x C    18.7168  -18.0504
            7   C8x C    20.0862  -17.7593
            8   C8x C    20.5188  -16.4278
            9   C8x C    19.5820  -15.3874
            10  C8x C    14.5780  -15.3874
            11  C8x C    13.6412  -16.4278
            12  C8x C    14.0738  -17.7593
            13  C8x C    15.4432  -18.0504
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    3   9 2
            11    5  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    1  13 2
///
ENTRY       D03778                      Drug
NAME        Fadrozole hydrochloride hydrate (JAN);
            Afema (TN)
FORMULA     (C14H13N3. HCl)2. H2O
EXACT_MASS  536.1858
MOL_WEIGHT  537.4834
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Chemical structure group: DG01292
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
INTERACTION  
DBLINKS     PubChem: 17397867
            LigandBox: D03778
ATOM        37
            1   C1x C    31.2131  -17.9636
            2   C1x C    32.6125  -17.9636
            3   C1x C    33.3122  -16.7517
            4   C1y C    30.5134  -16.7517
            5   N4y N    31.2131  -15.5399
            6   C8y C    32.6159  -15.5439
            7   C8x C    33.0532  -14.2110
            8   N5x N    31.9206  -13.3834
            9   C8x C    30.7834  -14.2046
            10  C8y C    29.1160  -16.7552
            11  C8x C    28.4163  -15.5434
            12  C8x C    27.0169  -15.5433
            13  C8y C    26.3172  -16.7552
            14  C8x C    27.0169  -17.9672
            15  C8x C    28.4163  -17.9672
            16  C3b C    24.9178  -16.7552
            17  N3a N    23.5164  -16.7479
            18  X   Cl   35.8849  -15.8362
            19  O0  O    40.2032  -15.7656
            20  C1x C    31.2131  -17.9636
            21  C1y C    30.5134  -16.7517
            22  N4y N    31.2131  -15.5399
            23  C8y C    32.6159  -15.5439
            24  C8x C    33.0532  -14.2110
            25  N5x N    31.9206  -13.3834
            26  C8x C    30.7834  -14.2046
            27  C1x C    33.3122  -16.7517
            28  C1x C    32.6125  -17.9636
            29  C8y C    29.1160  -16.7552
            30  C8x C    28.4163  -15.5434
            31  C8x C    27.0169  -15.5433
            32  C8y C    26.3172  -16.7552
            33  C8x C    27.0169  -17.9672
            34  C8x C    28.4163  -17.9672
            35  C3b C    24.9178  -16.7552
            36  N3a N    23.5164  -16.7479
            37  X   Cl   35.8849  -15.8362
BOND        38
            1     2   3 1
            2    16  17 3
            3     5   6 1
            4     6   7 2
            5     7   8 1
            6     8   9 2
            7     9   5 1
            8     3   6 1
            9     5   4 1
            10    4   1 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  10 1
            17    4  10 1
            18    1   2 1
            19   13  16 1
            20   28  27 1
            21   35  36 3
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  22 1
            27   27  23 1
            28   22  21 1
            29   21  20 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  29 1
            36   21  29 1
            37   20  28 1
            38   32  35 1
BRACKET     1    22.7500  -18.6900   22.7500  -12.5300
            1    37.3800  -12.5300   37.3800  -18.6900
            1  2
  ORIGINAL  1    1   4   5   6   7   8   9   3   2  10  11  12  13  14  15  16
            1   17  18
  REPEAT    1   20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
            1   36  37
///
ENTRY       D03779                      Drug
NAME        Dibotermin alfa (USAN/INN)
SEQUENCE    QAKHKQRKRL KSSCKRHPLY VDFSDVGWND WIVAPPGYHA FYCHGECPFP LADHLNSTNH
            AIVQTLVNSV NSKIPKACCV PTELSAISML YLDENEKVVL KNYQDMVVEG CGCR
  TYPE      Peptide
REMARK      ATC code: M05BC01
EFFICACY    Osteoinductive
COMMENT     Recombinant human bone morphogenetic protein-2 (BMP2) [HSA:650] [KO:K04662]
            Osteoinductive agent for use in orthopaedic surgery, dental/craniofacial surgery, or spine surgery, as an adjunct to standard care or as a replacement for autogenous bone graft
TARGET      BMPR2 [HSA:659] [KO:K04671]
DBLINKS     CAS: 246539-15-1
            PubChem: 17397868
///
ENTRY       D03780                      Drug
NAME        Dibromsalan (USAN)
FORMULA     C13H9Br2NO2
EXACT_MASS  368.9
MOL_WEIGHT  371.0241
EFFICACY    Disinfectant
DBLINKS     CAS: 87-12-7
            PubChem: 17397869
            LigandBox: D03780
            NIKKAJI: J4.272B
ATOM        18
            1   C8x C    20.9300  -18.4800
            2   C8x C    20.9300  -19.8800
            3   C8y C    22.1424  -20.5800
            4   C8y C    23.3549  -19.8800
            5   C8x C    23.3549  -18.4800
            6   C8y C    22.1424  -17.7800
            7   O1a O    22.1424  -21.9798
            8   X   Br   22.1424  -16.3802
            9   C5a C    24.5860  -20.5910
            10  N1b N    25.7912  -19.8953
            11  O5a O    24.5857  -21.9799
            12  C8y C    26.9735  -20.5781
            13  C8x C    26.9734  -21.9798
            14  C8x C    28.1858  -22.6799
            15  C8y C    29.3983  -21.9800
            16  C8x C    29.3984  -20.5783
            17  C8x C    28.1860  -19.8782
            18  X   Br   30.6119  -22.6809
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
///
ENTRY       D03781                      Drug
NAME        Liarozole fumarate (USAN);
            Liazal (TN)
FORMULA     (C17H13ClN4)2. (C4H4O4)3
EXACT_MASS  964.1986
MOL_WEIGHT  965.7463
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Chemical structure group: DG01293
EFFICACY    Antipsoriatic
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 145858-52-2
            PubChem: 17397870
            LigandBox: D03781
            NIKKAJI: J545.515D
ATOM        68
            1   O6a O    32.9872  -17.6471
            2   C6a C    34.2001  -16.9469
            3   C2b C    35.4131  -17.6471
            4   C2b C    36.6260  -16.9469
            5   C6a C    37.8389  -17.6471
            6   O6a O    39.0519  -16.9469
            7   O6a O    34.2001  -15.5464
            8   O6a O    37.8389  -19.0476
            9   N4y N    23.2400  -16.1000
            10  C1c C    23.2400  -17.5000
            11  C8x C    24.3600  -15.2600
            12  C8x C    23.9400  -13.9300
            13  N5x N    22.5400  -13.9300
            14  C8x C    22.1200  -15.2600
            15  C8y C    22.0500  -18.2000
            16  C8y C    24.5000  -18.2000
            17  C8x C    20.8600  -17.5000
            18  C8y C    19.6000  -18.2000
            19  C8x C    19.6000  -19.6000
            20  C8x C    20.8600  -20.3000
            21  C8x C    22.0500  -19.6000
            22  C8x C    24.5000  -19.6000
            23  C8x C    25.6900  -20.3000
            24  C8y C    26.8800  -19.6000
            25  C8y C    26.8800  -18.2000
            26  C8x C    25.6900  -17.5000
            27  X   Cl   18.4100  -17.5000
            28  N5x N    28.2100  -20.0200
            29  C8x C    29.0500  -18.9000
            30  N4x N    28.2100  -17.7800
            31  O6a O    32.9872  -17.6471
            32  C6a C    34.2001  -16.9469
            33  C2b C    35.4131  -17.6471
            34  C2b C    36.6260  -16.9469
            35  C6a C    37.8389  -17.6471
            36  O6a O    39.0519  -16.9469
            37  O6a O    37.8389  -19.0476
            38  O6a O    34.2001  -15.5464
            39  O6a O    32.9872  -17.6471
            40  C6a C    34.2001  -16.9469
            41  C2b C    35.4131  -17.6471
            42  C2b C    36.6260  -16.9469
            43  C6a C    37.8389  -17.6471
            44  O6a O    39.0519  -16.9469
            45  O6a O    37.8389  -19.0476
            46  O6a O    34.2001  -15.5464
            47  N4y N    23.2400  -16.1000
            48  C1c C    23.2400  -17.5000
            49  C8y C    22.0500  -18.2000
            50  C8x C    20.8600  -17.5000
            51  C8y C    19.6000  -18.2000
            52  C8x C    19.6000  -19.6000
            53  C8x C    20.8600  -20.3000
            54  C8x C    22.0500  -19.6000
            55  X   Cl   18.4100  -17.5000
            56  C8y C    24.5000  -18.2000
            57  C8x C    24.5000  -19.6000
            58  C8x C    25.6900  -20.3000
            59  C8y C    26.8800  -19.6000
            60  C8y C    26.8800  -18.2000
            61  C8x C    25.6900  -17.5000
            62  N4x N    28.2100  -17.7800
            63  C8x C    29.0500  -18.9000
            64  N5x N    28.2100  -20.0200
            65  C8x C    24.3600  -15.2600
            66  C8x C    23.9400  -13.9300
            67  N5x N    22.5400  -13.9300
            68  C8x C    22.1200  -15.2600
BOND        71
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8    31  32 1
            9    32  33 1
            10   33  34 2
            11   34  35 1
            12   35  36 1
            13   32  38 2
            14   35  37 2
            15   39  40 1
            16   40  41 1
            17   41  42 2
            18   42  43 1
            19   43  44 1
            20   40  46 2
            21   43  45 2
            22    9  10 1
            23    9  11 1
            24   11  12 2
            25   12  13 1
            26   13  14 2
            27    9  14 1
            28   10  15 1
            29   10  16 1
            30   15  17 2
            31   17  18 1
            32   18  19 2
            33   19  20 1
            34   20  21 2
            35   15  21 1
            36   16  22 2
            37   22  23 1
            38   23  24 2
            39   24  25 1
            40   25  26 2
            41   16  26 1
            42   18  27 1
            43   24  28 1
            44   28  29 2
            45   29  30 1
            46   25  30 1
            47   47  48 1
            48   47  65 1
            49   65  66 2
            50   66  67 1
            51   67  68 2
            52   47  68 1
            53   48  49 1
            54   48  56 1
            55   49  50 2
            56   50  51 1
            57   51  52 2
            58   52  53 1
            59   53  54 2
            60   49  54 1
            61   56  57 2
            62   57  58 1
            63   58  59 2
            64   59  60 1
            65   60  61 2
            66   56  61 1
            67   51  55 1
            68   59  64 1
            69   64  63 2
            70   63  62 1
            71   60  62 1
BRACKET     1    31.6400  -19.8800   31.6400  -14.7700
            1    40.3200  -14.7700   40.3200  -19.8800
            1  3
  ORIGINAL  1    1   2   3   4   5   6   8   7
  REPEAT    1   31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
            2    18.1300  -20.7200   18.1300  -13.4400
            2    29.6100  -13.4400   29.6100  -20.7200
            2  2
  ORIGINAL  2    9  10  15  17  18  19  20  21  27  16  22  23  24  25  26  30
            2   29  28  11  12  13  14
  REPEAT    2   47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62
            2   63  64  65  66  67  68
///
ENTRY       D03782                      Drug
NAME        Dibutyl sebacate (NF);
            DBS
FORMULA     C18H34O4
EXACT_MASS  314.2457
MOL_WEIGHT  314.4602
EFFICACY    Pharmaceutic aid (plasticizer)
DBLINKS     CAS: 109-43-3
            PubChem: 17397871
            ChEBI: 165632
            LigandBox: D03782
            NIKKAJI: J1.968B
ATOM        22
            1   C1a C    16.4502  -15.3304
            2   C1b C    17.6626  -14.6304
            3   C1b C    18.8751  -15.3304
            4   C1b C    20.0875  -14.6304
            5   O7a O    21.3000  -15.3304
            6   C7a C    22.5125  -14.6304
            7   C1b C    23.7249  -15.3304
            8   C1b C    24.9374  -14.6304
            9   C7a C    26.4299  -15.3304
            10  O7a O    27.6423  -14.6304
            11  C1b C    28.8548  -15.3304
            12  C1b C    30.0673  -14.6304
            13  C1b C    31.2797  -15.3304
            14  C1a C    32.4922  -14.6304
            15  O6a O    22.5125  -13.2306
            16  O6a O    26.4894  -16.7297
            17  C1b C    23.7249  -15.3304
            18  C1b C    24.9374  -14.6304
            19  C1b C    23.7249  -15.3304
            20  C1b C    24.9374  -14.6304
            21  C1b C    23.7249  -15.3304
            22  C1b C    24.9374  -14.6304
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11    6  15 2
            12    9  16 2
            13    6   7 1
            14    7   8 1
            15    8  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22   9 1
BRACKET     1    23.3800  -16.1700   23.3800  -14.3500
            1    25.0600  -14.3500   25.0600  -16.1700
            1  4
  ORIGINAL  1    7   8
  REPEAT    1   17  18  19  20  21  22
///
ENTRY       D03783                      Drug
NAME        Oxycodone terephthalate (USP)
FORMULA     (C18H21NO4)2. C8H6O4
EXACT_MASS  796.3207
MOL_WEIGHT  796.8581
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02AA05
            Chemical structure group: DG00813
            Product (DG00813): D00847<US> D05462<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Component of Percodan (TN)
            Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 64336-55-6
            PubChem: 47205890
            LigandBox: D03783
ATOM        58
            1   C8y C    18.5189   -7.7038
            2   C6a C    18.5189   -9.1090
            3   C8x C    17.3246   -7.0013
            4   C8x C    19.7133   -7.0013
            5   O6a O    19.7836   -9.8116
            6   O6a O    17.3246   -9.8116
            7   C8x C    17.3246   -5.5961
            8   C8x C    19.7133   -5.5961
            9   C8y C    18.5189   -4.9638
            10  C6a C    18.5189   -3.5586
            11  O6a O    19.7836   -2.8560
            12  O6a O    17.3246   -2.8560
            13  C1z C     7.4981   -7.5172
            14  C8y C     7.4921   -6.1668
            15  C1z C     8.6630   -8.1838
            16  C1y C     6.3447   -8.1954
            17  C8y C     6.3272   -5.4945
            18  C8y C     8.6572   -5.4945
            19  C1y C     9.8223   -7.4999
            20  C1x C     8.6687   -9.5168
            21  O1a O     9.8223   -9.1229
            22  O2x O     5.6433   -6.8626
            23  C5x C     6.3505   -9.5284
            24  C8y C     6.3272   -4.1499
            25  C1x C     9.8223   -6.1609
            26  C8x C     8.6572   -4.1499
            27  N1y N    10.9813   -8.1721
            28  C1x C     7.5154  -10.1950
            29  O5x O     5.1739  -10.1891
            30  C8x C     7.4921   -3.4777
            31  O2a O     5.1566   -3.4777
            32  C1a C    12.3259   -8.1721
            33  C1x C    10.9813   -6.8498
            34  C1x C     8.7035   -6.8912
            35  C1a C     3.9257   -4.1923
            36  C1z C     7.4981   -7.5172
            37  C8y C     7.4921   -6.1668
            38  C8y C     6.3272   -5.4945
            39  C8y C     6.3272   -4.1499
            40  C8x C     7.4921   -3.4777
            41  C8x C     8.6572   -4.1499
            42  C8y C     8.6572   -5.4945
            43  C1x C     9.8223   -6.1609
            44  C1y C     9.8223   -7.4999
            45  C1z C     8.6630   -8.1838
            46  C1x C     8.6687   -9.5168
            47  C1x C     7.5154  -10.1950
            48  C5x C     6.3505   -9.5284
            49  C1y C     6.3447   -8.1954
            50  O2x O     5.6433   -6.8626
            51  O5x O     5.1739  -10.1891
            52  O1a O     9.8223   -9.1229
            53  N1y N    10.9813   -8.1721
            54  C1a C    12.3259   -8.1721
            55  C1x C    10.9813   -6.8498
            56  C1x C     8.7035   -6.8912
            57  O2a O     5.1566   -3.4777
            58  C1a C     3.9257   -4.1923
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   15  21 1 #Up
            21   16  22 1 #Down
            22   16  23 1
            23   17  24 2
            24   18  25 1
            25   18  26 1
            26   19  27 1 #Up
            27   20  28 1
            28   23  29 2
            29   24  30 1
            30   24  31 1
            31   27  32 1
            32   17  22 1
            33   19  25 1
            34   23  28 1
            35   26  30 2
            36   27  33 1
            37   13  34 1 #Up
            38   34  33 1
            39   31  35 1
            40   36  37 1
            41   36  45 1
            42   36  49 1
            43   37  38 1
            44   37  42 2
            45   45  44 1
            46   45  46 1
            47   45  52 1 #Up
            48   49  50 1 #Down
            49   49  48 1
            50   38  39 2
            51   42  43 1
            52   42  41 1
            53   44  53 1 #Up
            54   46  47 1
            55   48  51 2
            56   39  40 1
            57   39  57 1
            58   53  54 1
            59   38  50 1
            60   44  43 1
            61   48  47 1
            62   41  40 2
            63   53  55 1
            64   36  56 1 #Up
            65   56  55 1
            66   57  58 1
BRACKET     1     2.1000  -11.0600    2.1000   -2.3100
            1    14.2800   -2.3100   14.2800  -11.0600
            1  2
  ORIGINAL  1   13  14  17  24  30  26  18  25  19  15  20  28  23  16  22  29
            1   21  27  32  33  34  31  35
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58
///
ENTRY       D03784                      Drug
NAME        Liarozole hydrochloride (USAN)
FORMULA     C17H13ClN4. HCl
EXACT_MASS  344.0596
MOL_WEIGHT  345.2259
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Chemical structure group: DG01293
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 145858-50-0
            PubChem: 17397872
            LigandBox: D03784
ATOM        23
            1   N4y N    31.4006  -17.6661
            2   C1c C    31.4006  -19.0682
            3   C8x C    32.5222  -16.8249
            4   C8x C    32.1016  -15.4929
            5   N5x N    30.6995  -15.4929
            6   C8x C    30.2789  -16.8249
            7   C8y C    30.2088  -19.7692
            8   C8y C    32.6625  -19.7692
            9   C8x C    29.0170  -19.0682
            10  C8y C    27.7552  -19.7692
            11  C8x C    27.7552  -21.1713
            12  C8x C    29.0170  -21.8724
            13  C8x C    30.2088  -21.1713
            14  C8x C    32.6625  -21.1713
            15  C8x C    33.8542  -21.8724
            16  C8y C    35.0460  -21.1713
            17  C8y C    35.0460  -19.7692
            18  C8x C    33.8542  -19.0682
            19  X   Cl   26.5634  -19.0682
            20  N5x N    36.3780  -21.5919
            21  C8x C    37.2192  -20.4703
            22  N4x N    36.3780  -19.3486
            23  X   Cl   41.5657  -19.7692
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    7  13 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    8  18 1
            21   10  19 1
            22   16  20 1
            23   20  21 2
            24   21  22 1
            25   17  22 1
///
ENTRY       D03785                      Drug
NAME        Dichloralphenazone (USP)
FORMULA     (C2H3Cl3O2)2. C11H12N2O
EXACT_MASS  515.9347
MOL_WEIGHT  519.0318
REMARK      ATC code: N05CC04
EFFICACY    Sedative-hypnotic
COMMENT     Aldehyde derivative, Chloral derivative
            Component of Isocom (TN)
INTERACTION  
DBLINKS     CAS: 480-30-8
            PubChem: 17397873
            LigandBox: D03785
            NIKKAJI: J448.977B
ATOM        28
            1   C1c C    31.6921  -15.2510
            2   C1d C    33.0914  -15.2510
            3   O1a O    30.9924  -14.0391
            4   O1a O    30.9924  -16.4628
            5   X   Cl   33.7911  -16.4628
            6   X   Cl   33.7911  -14.0391
            7   X   Cl   34.4907  -15.2510
            8   C8x C    21.4900  -16.1000
            9   C8x C    21.4900  -17.5000
            10  C8x C    22.7024  -18.2000
            11  C8x C    23.9149  -17.5000
            12  C8y C    23.9149  -16.1000
            13  C8x C    22.7024  -15.4000
            14  N4y N    25.1460  -15.3890
            15  N4y N    25.1460  -13.9890
            16  C1a C    23.9265  -13.2848
            17  C8y C    26.4775  -15.8216
            18  C8x C    27.3004  -14.6890
            19  C8y C    26.4775  -13.5564
            20  C1a C    26.9013  -12.2514
            21  O5x O    26.9079  -17.1464
            22  C1c C    31.6921  -15.2510
            23  C1d C    33.0914  -15.2510
            24  X   Cl   33.7911  -16.4628
            25  X   Cl   33.7911  -14.0391
            26  X   Cl   34.4907  -15.2510
            27  O1a O    30.9924  -14.0391
            28  O1a O    30.9924  -16.4628
BOND        27
            1     8   9 2
            2     9  10 1
            3    10  11 2
            4    11  12 1
            5    12  13 2
            6     8  13 1
            7    12  14 1
            8    14  15 1
            9    15  16 1
            10   14  17 1
            11   17  18 1
            12   18  19 2
            13   15  19 1
            14   19  20 1
            15   17  21 2
            16    1   2 1
            17    1   3 1
            18    1   4 1
            19    2   5 1
            20    2   6 1
            21    2   7 1
            22   22  23 1
            23   22  27 1
            24   22  28 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
BRACKET     1    29.3300  -17.3600   29.3300  -12.7400
            1    35.4200  -12.7400   35.4200  -17.3600
            1  2
  ORIGINAL  1    1   2   5   6   7   3   4
  REPEAT    1   22  23  24  25  26  27  28
///
ENTRY       D03786                      Drug
NAME        Vorozole (USAN/INN);
            Rivizor (TN)
FORMULA     C16H13ClN6
EXACT_MASS  324.089
MOL_WEIGHT  324.7676
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
             DG01524  Triazole antineoplastic
REMARK      ATC code: L02BG05
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 129731-10-8
            PubChem: 17397874
            LigandBox: D03786
            NIKKAJI: J390.647G
ATOM        23
            1   C8x C    29.8946  -19.6757
            2   C8y C    29.8946  -21.0761
            3   C8x C    31.1074  -21.7763
            4   C8x C    32.3202  -21.0761
            5   C8y C    32.3202  -19.6757
            6   C8x C    31.1074  -18.9756
            7   C1c C    33.5517  -18.9645
            8   C8y C    34.7572  -19.6604
            9   N4y N    33.5514  -17.5753
            10  X   Cl   28.6819  -21.7763
            11  C8x C    34.7576  -21.0757
            12  C8x C    35.9707  -21.7756
            13  C8y C    37.1832  -21.0750
            14  C8y C    37.1827  -19.6596
            15  C8x C    35.9698  -18.9598
            16  N5x N    38.5295  -21.5120
            17  N5x N    39.3610  -20.3666
            18  N4y N    38.5287  -19.2218
            19  C1a C    38.9488  -17.9268
            20  N5x N    34.6739  -16.7593
            21  C8x C    34.2447  -15.4397
            22  N5x N    32.8570  -15.4400
            23  C8x C    32.4285  -16.7598
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1 #Down
            10    2  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 1
            21   18  19 1
            22    9  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26    9  23 1
///
ENTRY       D03787                      Drug
NAME        Nepicastat hydrochloride (USAN);
            Nepicastat hydrochloride monohydrate
FORMULA     C14H15F2N3S. HCl. H2O
EXACT_MASS  349.0827
MOL_WEIGHT  349.827
CLASS       Cardiovascular agent
             DG01617  Catecholamine synthesis inhibitors
EFFICACY    Cardiotonic, Dopamine beta-hydroxylase inhibitor
COMMENT     Treatment of congestive heart failure
TARGET      DBH [HSA:1621] [KO:K00503]
INTERACTION  
DBLINKS     CAS: 177645-08-8
            PubChem: 17397875
            LigandBox: D03787
ATOM        22
            1   C8y C    23.4388  -16.9051
            2   C8x C    23.4388  -18.3134
            3   C8y C    24.6584  -19.0176
            4   C8y C    25.8782  -18.3134
            5   C8y C    25.8782  -16.9051
            6   C8x C    24.6584  -16.2009
            7   C1x C    27.0978  -19.0176
            8   C1x C    28.3174  -18.3134
            9   C1y C    28.3174  -16.9051
            10  C1x C    27.0978  -16.2009
            11  N4y N    29.5221  -16.2094
            12  C8y C    30.8300  -16.6419
            13  C8x C    31.6445  -15.5281
            14  N4x N    30.8371  -14.4093
            15  C8y C    29.5234  -14.8315
            16  S0  S    28.3826  -13.9971
            17  X   F    24.6584  -20.4257
            18  X   F    22.2192  -16.2009
            19  C1b C    31.2596  -17.9824
            20  N1a N    32.6596  -17.9824
            21  X   Cl   37.3110  -17.8205
            22  O0  O    41.9585  -17.7501
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Up
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   15  16 2
            19    3  17 1
            20    1  18 1
            21   12  19 1
            22   19  20 1
///
ENTRY       D03788                      Drug
NAME        Sivelestat (USAN/INN)
FORMULA     C20H22N2O7S
EXACT_MASS  434.1148
MOL_WEIGHT  434.4629
REMARK      Chemical structure group: DG01401
            Product (DG01401): D01918<JP>
EFFICACY    Anti-inflammatory disease, Elastase inhibitor
COMMENT     Treatment of acute lung injury, Acute respiratory distress syndrome
TARGET      ELANE [HSA:1991] [KO:K01327]
DBLINKS     CAS: 127373-66-4
            PubChem: 17397876
            LigandBox: D03788
            NIKKAJI: J464.383F
ATOM        30
            1   C8y C    30.5900  -18.2000
            2   S4a S    31.7800  -17.5000
            3   C8x C    30.5900  -19.6000
            4   C8x C    29.4700  -17.5000
            5   N1b N    32.9700  -18.2000
            6   C8x C    29.4700  -20.2300
            7   C8x C    28.2800  -18.2000
            8   C8y C    34.1600  -17.5000
            9   C8y C    28.2800  -19.6000
            10  C8x C    34.1600  -16.1700
            11  C8y C    35.3500  -18.2000
            12  O7a O    27.0900  -20.2300
            13  C8x C    35.3500  -15.4700
            14  C8x C    36.5400  -17.5000
            15  C7a C    25.6900  -19.5300
            16  C8x C    36.5400  -16.1700
            17  C1d C    24.3600  -20.3000
            18  C1a C    24.3600  -21.8400
            19  C1a C    23.0300  -19.5300
            20  C5a C    35.3500  -19.5300
            21  O5a O    34.1600  -20.2300
            22  N1b N    36.5400  -20.2300
            23  C1b C    37.6600  -19.5300
            24  C6a C    38.8500  -20.2300
            25  O6a O    40.0400  -19.5300
            26  O6a O    38.8500  -21.5600
            27  O6a O    25.6900  -17.9900
            28  C1a C    23.0300  -21.0700
            29  O3c O    31.7800  -16.1000
            30  O3c O    31.7800  -18.9000
BOND        31
            1     2   5 1
            2     3   6 2
            3     4   7 1
            4     5   8 1
            5     6   9 1
            6     8  10 1
            7     8  11 2
            8     9  12 1
            9    10  13 2
            10   11  14 1
            11   12  15 1
            12   13  16 1
            13   15  17 1
            14   17  18 1
            15   17  19 1
            16    7   9 2
            17   14  16 2
            18   11  20 1
            19   20  21 2
            20   20  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24    1   2 1
            25   24  26 2
            26    1   3 1
            27   15  27 2
            28    1   4 2
            29   17  28 1
            30    2  29 2
            31    2  30 2
///
ENTRY       D03789                      Drug
NAME        Dichlorodifluoromethane (NF)
FORMULA     CCl2F2
EXACT_MASS  119.9345
MOL_WEIGHT  120.9135
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 75-71-8
            PubChem: 17397877
            LigandBox: D03789
            NIKKAJI: J1.462A
ATOM        5
            1   X   F    12.3900  -11.8300
            2   C1d C    13.7900  -11.8300
            3   X   Cl   15.1900  -11.8300
            4   X   F    13.7900  -10.4300
            5   X   Cl   13.7900  -13.2300
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
///
ENTRY       D03790                      Drug
NAME        Dichlorotetrafluoroethane (NF);
            Cryofluorane (INN)
FORMULA     C2Cl2F4
EXACT_MASS  169.9313
MOL_WEIGHT  170.921
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 76-14-2
            PubChem: 17397878
            LigandBox: D03790
            NIKKAJI: J4.169F
ATOM        8
            1   X   F    20.3700  -17.0100
            2   C1d C    21.7700  -17.0100
            3   C1d C    23.1700  -17.0100
            4   X   F    21.7700  -15.6100
            5   X   Cl   21.7700  -18.4100
            6   X   F    24.5700  -17.0100
            7   X   Cl   23.1700  -15.6100
            8   X   F    23.1700  -18.4100
BOND        7
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     3   8 1
///
ENTRY       D03791                      Drug
NAME        Dichlorvos (USAN/INN);
            Atgard (TN)
FORMULA     C4H7Cl2O4P
EXACT_MASS  219.9459
MOL_WEIGHT  220.9757
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Same as: C14430
EFFICACY    Anthelmintic, Acetylcholinesterase inhibitor
COMMENT     Organophosphate compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
INTERACTION  
DBLINKS     CAS: 62-73-7
            PubChem: 17397879
            ChEBI: 34690
            LigandBox: D03791
            NIKKAJI: J2.352C
ATOM        11
            1   O2b O    27.8790  -14.8712
            2   P1b P    27.8478  -16.2326
            3   O2b O    29.1266  -16.2326
            4   O2b O    27.8478  -17.7044
            5   O3b O    26.2438  -16.2326
            6   C1a C    29.1212  -18.4321
            7   C2c C    31.2266  -15.0202
            8   C2b C    29.8266  -15.0202
            9   X   Cl   31.9122  -13.8331
            10  X   Cl   31.9380  -16.2519
            11  C1a C    26.6551  -14.1272
BOND        10
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1
///
ENTRY       D03792                      Drug
NAME        Dicirenone (USAN)
FORMULA     C26H36O5
EXACT_MASS  428.2563
MOL_WEIGHT  428.561
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
EFFICACY    Antihypertensive, Aldosterone antagonist
COMMENT     Spironolactone derivative
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 41020-79-5
            PubChem: 17397880
            ChEBI: 177715
            LigandBox: D03792
            NIKKAJI: J32.843J
ATOM        31
            1   C1z C    26.1100  -22.1200
            2   C1z C    24.8500  -22.8200
            3   C1x C    27.2300  -22.8200
            4   O7x O    27.2300  -21.3500
            5   C1x C    24.9900  -21.3500
            6   C1y C    24.8500  -24.1500
            7   C1x C    23.7300  -22.1200
            8   C1a C    24.2200  -21.2800
            9   C1x C    27.2300  -24.1500
            10  C7x C    26.8100  -20.0200
            11  C1x C    25.4100  -20.0200
            12  C1y C    23.7300  -24.8500
            13  C1x C    22.5400  -22.8200
            14  O6a O    27.5800  -18.9700
            15  C1y C    22.5400  -24.1500
            16  C1y C    23.7300  -26.2500
            17  C1z C    21.3500  -24.8500
            18  C1x C    22.5400  -26.8800
            19  C7a C    24.8500  -26.8800
            20  C2y C    21.3500  -26.1800
            21  C1x C    20.1600  -24.1500
            22  C1a C    21.3500  -23.4500
            23  O7a O    26.0400  -26.2500
            24  C2x C    20.1600  -26.8800
            25  C1x C    18.9700  -24.8500
            26  C1c C    27.2300  -26.8800
            27  C5x C    18.9700  -26.1800
            28  O5x O    17.7800  -26.8800
            29  O6a O    24.8322  -28.2799
            30  C1a C    28.4159  -26.1360
            31  C1a C    27.2114  -28.2791
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 2
            28    6   9 1
            29   10  11 1
            30   13  15 1
            31   18  20 1
            32   25  27 1
            33   19  29 2
            34   26  30 1
            35   26  31 1
///
ENTRY       D03793                      Drug
NAME        Ilomastat (USAN/INN)
FORMULA     C20H28N4O4
EXACT_MASS  388.2111
MOL_WEIGHT  388.4607
EFFICACY    Antineoplastic, Matrix metalloproteinase inhibitor
COMMENT     Treatment of corneal ulcers, inflammatory conditions, and cancers
TARGET      MMP2 [HSA:4313] [KO:K01398]
            MMP9 [HSA:4318] [KO:K01403]
DBLINKS     CAS: 142880-36-2
            PubChem: 17397881
            ChEBI: 137236
            PDB-CCD: GM6
            LigandBox: D03793
            NIKKAJI: J601.478J
ATOM        28
            1   C1b C    27.8141  -13.4671
            2   C5a C    26.6838  -12.8313
            3   N1b N    25.4830  -13.4671
            4   O5a O    26.6838  -11.4892
            5   O1b O    24.3527  -12.8313
            6   C1c C    29.0296  -12.7471
            7   C5a C    30.2555  -13.4367
            8   C1b C    29.0839  -11.2779
            9   C1c C    30.3002  -10.5573
            10  C1a C    31.5266  -11.2471
            11  C1a C    30.2842   -9.1587
            12  N1b N    31.4800  -12.7110
            13  O5a O    30.2712  -14.8798
            14  C1c C    32.7079  -13.4015
            15  C5a C    33.9108  -12.6884
            16  C1b C    32.7234  -15.0188
            17  C8y C    33.9813  -15.7265
            18  C8y C    34.4004  -17.0649
            19  C8y C    35.8096  -17.0770
            20  N4x N    36.2565  -15.7404
            21  C8x C    35.1235  -14.9023
            22  C8x C    33.6836  -18.2824
            23  C8x C    34.3795  -19.5119
            24  C8x C    35.7888  -19.5239
            25  C8x C    36.5055  -18.3065
            26  N1b N    35.1266  -13.3719
            27  O5a O    33.8946  -11.2772
            28  C1a C    36.3557  -12.6429
BOND        29
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     1   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   17  21 2
            22   18  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   19  25 2
            27   15  26 1
            28   15  27 2
            29   26  28 1
///
ENTRY       D03794                      Drug
NAME        Diclazuril (USP/INN)
FORMULA     C17H9Cl3N4O2
EXACT_MASS  405.9791
MOL_WEIGHT  407.638
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 101831-37-2
            PubChem: 17397882
            LigandBox: D03794
ATOM        26
            1   C8x C    26.1781  -15.0458
            2   C8y C    26.1781  -16.4455
            3   C8x C    27.3902  -17.1454
            4   C8x C    28.6025  -16.4455
            5   C8y C    28.6025  -15.0458
            6   C8x C    27.3902  -14.3460
            7   C8y C    31.0267  -16.4455
            8   C8y C    31.0267  -15.0458
            9   C1c C    29.8146  -14.3460
            10  C8x C    32.2390  -17.1454
            11  C8y C    33.4511  -16.4455
            12  C8x C    33.4511  -15.0458
            13  C8y C    32.2390  -14.3460
            14  C3b C    29.8146  -12.9463
            15  N3a N    29.8146  -11.5465
            16  X   Cl   24.9659  -17.1454
            17  X   Cl   29.7999  -17.1540
            18  X   Cl   32.2390  -12.9466
            19  N4y N    34.6722  -17.1505
            20  C8y C    34.6722  -18.5498
            21  N4x N    35.8846  -19.2498
            22  C8y C    37.0970  -18.5498
            23  C8x C    37.0970  -17.1505
            24  N5x N    35.8846  -16.4505
            25  O5x O    38.3118  -19.2512
            26  O5x O    33.4431  -19.2596
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 3
            17    2  16 1
            18    7  17 1
            19   13  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 2
            28   20  26 2
///
ENTRY       D03795                      Drug
NAME        Marimastat (USAN/INN)
FORMULA     C15H29N3O5
EXACT_MASS  331.2107
MOL_WEIGHT  331.4079
EFFICACY    Antineoplastic, Matrix metalloproteinase inhibitor
TARGET      MMP1 [HSA:4312] [KO:K01388]
            MMP2 [HSA:4313] [KO:K01398]
            MMP9 [HSA:4318] [KO:K01403]
            MMP7 [HSA:4316] [KO:K01397]
            MMP3 [HSA:4314] [KO:K01394]
            MMP12 [HSA:4321] [KO:K01413]
DBLINKS     CAS: 154039-60-8
            PubChem: 17397883
            ChEBI: 50662
            PDB-CCD: 097
            LigandBox: D03795
            NIKKAJI: J930.059G
ATOM        23
            1   C1c C    31.5000  -17.6400
            2   C5a C    30.3800  -17.0100
            3   N1b N    29.1900  -17.6400
            4   O5a O    30.3800  -15.6800
            5   O1b O    28.0700  -17.0100
            6   C1c C    32.7600  -16.9400
            7   C5a C    33.9500  -17.6400
            8   C1b C    32.6900  -15.5400
            9   C1c C    33.9500  -14.8400
            10  C1a C    35.1400  -15.5400
            11  C1a C    33.9500  -13.4400
            12  N1b N    35.2100  -16.9400
            13  O5a O    33.9500  -19.1100
            14  C1c C    36.4000  -17.5700
            15  C5a C    37.5900  -16.8700
            16  N1b N    38.8500  -17.5700
            17  O5a O    37.5900  -15.4700
            18  C1a C    40.0400  -16.8700
            19  O1a O    31.4963  -19.0400
            20  C1d C    36.4000  -19.5300
            21  C1a C    37.8000  -19.5300
            22  C1a C    35.0000  -19.5300
            23  C1a C    36.4000  -20.9300
BOND        22
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     1   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18    1  19 1 #Down
            19   14  20 1 #Down
            20   20  21 1
            21   20  22 1
            22   20  23 1
///
ENTRY       D03796                      Drug
NAME        Dicloralurea (USAN/INN)
FORMULA     C5H6Cl6N2O3
EXACT_MASS  351.851
MOL_WEIGHT  354.8307
EFFICACY    Food additive (veterinary)
DBLINKS     CAS: 116-52-9
            PubChem: 17397884
            LigandBox: D03796
            NIKKAJI: J5.282E
ATOM        16
            1   C1d C    24.5398  -15.3238
            2   C1c C    25.7517  -14.6241
            3   N1b N    26.9637  -15.3238
            4   C5a C    28.1757  -14.6241
            5   N1b N    29.3876  -15.3238
            6   C1c C    30.5996  -14.6241
            7   C1d C    31.8116  -15.3238
            8   O1a O    25.7517  -13.2246
            9   O5a O    28.1757  -13.2249
            10  O1a O    30.5996  -13.2247
            11  X   Cl   23.3468  -16.0126
            12  X   Cl   33.0463  -16.0367
            13  X   Cl   23.8504  -14.1291
            14  X   Cl   25.2497  -16.5539
            15  X   Cl   32.5006  -14.1297
            16  X   Cl   31.1014  -16.5546
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     4   9 2
            9     6  10 1
            10    1  11 1
            11    7  12 1
            12    1  13 1
            13    1  14 1
            14    7  15 1
            15    7  16 1
///
ENTRY       D03797                      Drug
NAME        Prinomastat (USAN/INN)
FORMULA     C18H21N3O5S2
EXACT_MASS  423.0923
MOL_WEIGHT  423.5064
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Matrix metalloproteinase inhibitor
COMMENT     Treatment for retinal and subfoveal choroidal neovascularization
TARGET      MMP2 [HSA:4313] [KO:K01398]
            MMP3 [HSA:4314] [KO:K01394]
            MMP9 [HSA:4318] [KO:K01403]
            MMP13 [HSA:4322] [KO:K07994]
            MMP14 [HSA:4323] [KO:K07763]
DBLINKS     CAS: 192329-42-3
            PubChem: 17397885
            ChEBI: 138885
            PDB-CCD: PN0
            LigandBox: D03797
ATOM        28
            1   O1b O    15.1424  -17.1500
            2   N1b N    16.3549  -17.8500
            3   C5a C    17.5673  -17.1500
            4   C1y C    18.7797  -17.8500
            5   O5a O    17.5673  -15.7500
            6   N1y N    20.1797  -17.8500
            7   C1z C    18.0797  -19.0624
            8   S2x S    18.7797  -20.2749
            9   C1x C    20.1797  -20.2749
            10  C1x C    20.8797  -19.0624
            11  S4a S    21.3724  -17.1500
            12  C8y C    22.5849  -17.8500
            13  O3c O    22.3624  -16.1601
            14  O3c O    20.3825  -16.1601
            15  C8x C    22.5849  -19.2498
            16  C8x C    23.7973  -19.9498
            17  C8y C    25.0097  -19.2498
            18  C8x C    25.0097  -17.8500
            19  C8x C    23.7973  -17.1500
            20  O2a O    26.2074  -19.9414
            21  C8y C    27.3955  -19.2554
            22  C8x C    28.5864  -19.9431
            23  C8x C    29.7989  -19.2432
            24  N5x N    29.7990  -17.8432
            25  C8x C    28.6082  -17.1555
            26  C8x C    27.3957  -17.8554
            27  C1a C    16.6797  -19.0624
            28  C1a C    17.3797  -20.2749
BOND        30
            1     1   2 1
            2     2   3 1
            3     4   3 1 #Down
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    6  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29    7  27 1
            30    7  28 1
///
ENTRY       D03798                      Drug
NAME        Dicumarol (USAN);
            Dicoumarol (INN);
            Dicumarol (TN)
FORMULA     C19H12O6
EXACT_MASS  336.0634
MOL_WEIGHT  336.295
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01759  Dicumarol type coumarin derivative
REMARK      Same as: C00796
            ATC code: B01AA01
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 66-76-2
            PubChem: 17397886
            ChEBI: 4513
            LigandBox: D03798
            NIKKAJI: J4.845C
ATOM        25
            1   C8y C    14.4208  -16.1578
            2   C8y C    14.4208  -17.5050
            3   C8y C    15.5902  -15.4719
            4   C8x C    13.2573  -15.4904
            5   O7x O    15.5963  -18.1785
            6   C8x C    13.2573  -18.1845
            7   C8y C    16.7659  -16.1456
            8   O1a O    15.5841  -14.1371
            9   C8x C    12.1001  -16.1578
            10  C8y C    16.7780  -17.5110
            11  C8x C    12.1001  -17.5050
            12  C1b C    18.3694  -15.4597
            13  O6a O    17.9600  -18.1845
            14  C8y C    20.3258  -16.1517
            15  C8y C    21.5015  -15.4537
            16  C8y C    20.3319  -17.5110
            17  C8y C    22.6954  -16.1272
            18  O1a O    21.4830  -14.1189
            19  O7x O    21.5260  -18.1908
            20  O6a O    19.1622  -18.2031
            21  C8y C    22.7138  -17.5050
            22  C8x C    23.8772  -15.4109
            23  C8x C    23.9200  -18.1785
            24  C8x C    25.0834  -16.0844
            25  C8x C    25.0442  -17.4743
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25    7  10 1
            26    9  11 1
            27   19  21 1
            28   24  25 1
///
ENTRY       D03799                      Drug
NAME        Dienogest (JAN/USAN/INN);
            Endometrion (TN)
FORMULA     C20H25NO2
EXACT_MASS  311.1885
MOL_WEIGHT  311.418
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2499
            ATC code: G03DB08
            Product: D03799<JP>
            Product (mixture): D10461<US>
EFFICACY    Anti-endometriosis, Contraceptive, Replenisher (progesterone), Progesterone receptor agonist
COMMENT     Pregnadiene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 65928-58-7
            PubChem: 17397887
            ChEBI: 70708
            LigandBox: D03799
            NIKKAJI: J23.763I
ATOM        23
            1   C2y C    21.9420  -17.7494
            2   C1y C    23.0600  -18.4480
            3   C1x C    21.9420  -16.3519
            4   C2y C    20.6843  -18.4480
            5   C1y C    24.3178  -17.7494
            6   C1x C    23.0600  -19.7757
            7   C1x C    23.1299  -15.7230
            8   C2y C    20.6843  -19.7757
            9   C1x C    19.5664  -17.7494
            10  C1z C    24.3177  -16.4217
            11  C1x C    21.8722  -20.4744
            12  C2x C    19.5664  -20.4744
            13  C1x C    18.3785  -18.4480
            14  C5x C    18.3785  -19.7757
            15  O5x O    17.1906  -20.4744
            16  C1a C    24.3177  -14.7448
            17  C1x C    26.6235  -17.7494
            18  C1x C    26.6235  -16.4217
            19  C1z C    25.5055  -15.7929
            20  O1a O    25.5055  -14.1853
            21  C1b C    26.7168  -15.0936
            22  C3b C    28.1155  -15.0936
            23  N3a N    29.5155  -15.0936
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     6  11 1
            9     8  12 2
            10    9  13 1
            11   12  14 1
            12   14  15 2
            13    7  10 1
            14    8  11 1
            15   13  14 1
            16   10  16 1 #Up
            17   17  18 1
            18   18  19 1
            19   10  19 1
            20   19  20 1 #Up
            21    5  10 1
            22    5  17 1
            23    2   5 1
            24   19  21 1 #Down
            25   21  22 1
            26   22  23 3
///
ENTRY       D03800                      Drug
NAME        Rebimastat (USAN/INN)
FORMULA     C23H41N5O5S
EXACT_MASS  499.2828
MOL_WEIGHT  499.6671
EFFICACY    Antineoplastic, Matrix metalloproteinase inhibitor
TARGET      MMP1 [HSA:4312] [KO:K01388]
            MMP2 [HSA:4313] [KO:K01398]
            MMP8 [HSA:4317] [KO:K01402]
            MMP9 [HSA:4318] [KO:K01403]
            MMP14 [HSA:4323] [KO:K07763]
DBLINKS     CAS: 259188-38-0
            PubChem: 17397888
            LigandBox: D03800
            NIKKAJI: J2.199.981D
ATOM        34
            1   N1y N    26.4656  -16.8538
            2   C1b C    27.7103  -17.5453
            3   C1b C    28.8858  -16.8538
            4   C1c C    30.0614  -17.5453
            5   C5a C    31.3061  -16.8538
            6   N1b N    32.4816  -17.5453
            7   C1c C    33.6572  -16.8538
            8   C5a C    34.9019  -17.5453
            9   N1b N    36.0774  -16.8538
            10  C1c C    37.2530  -17.5453
            11  C5a C    38.4976  -16.8538
            12  N1b N    39.6732  -17.5453
            13  C1a C    40.8487  -16.8538
            14  O5a O    38.4976  -15.4708
            15  C1d C    37.2530  -19.5506
            16  C1a C    35.8700  -19.5506
            17  C1a C    38.6359  -19.5506
            18  C1a C    37.2530  -20.9336
            19  O5a O    34.9019  -18.9283
            20  C1b C    33.6572  -15.4708
            21  C1c C    34.8327  -14.7793
            22  C1a C    36.0083  -15.4708
            23  C1a C    34.8327  -13.3963
            24  O5a O    31.3061  -15.4708
            25  S1a S    30.0614  -18.9283
            26  C5x C    26.4703  -15.4646
            27  N1y N    25.1914  -15.0558
            28  C1z C    24.3839  -16.1549
            29  C5x C    25.1727  -17.2782
            30  O5x O    27.5936  -14.6758
            31  O5x O    24.7569  -18.6259
            32  C1a C    24.7676  -13.7613
            33  C1a C    23.4505  -15.0864
            34  C1a C    23.2536  -17.0125
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   11  14 2
            14   10  15 1 #Down
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18    8  19 2
            19    7  20 1 #Up
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23    5  24 2
            24    4  25 1 #Up
            25    1  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    1  29 1
            30   26  30 2
            31   29  31 2
            32   27  32 1
            33   28  33 1
            34   28  34 1
///
ENTRY       D03801                      Drug
NAME        Diethylpropion hydrochloride (USP);
            Tenuate (TN)
FORMULA     C13H19NO. HCl
EXACT_MASS  241.1233
MOL_WEIGHT  241.757
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA03
            Chemical structure group: DG00104
            Product (DG00104): D03801<US>
EFFICACY    Appetite suppressant
COMMENT     Diethylpropion is called Amfepramone in INN.
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 134-80-5
            PubChem: 17397889
            ChEBI: 643703
            LigandBox: D03801
            NIKKAJI: J472.997H
ATOM        16
            1   C8y C    11.2700  -16.5200
            2   C5a C    12.4600  -15.8200
            3   C8x C    10.0800  -15.8200
            4   C8x C    11.2700  -17.9200
            5   C1c C    13.7200  -16.5200
            6   O5a O    12.4600  -14.4200
            7   C8x C     8.8200  -16.5200
            8   C8x C    10.0800  -18.6200
            9   N1c N    14.9100  -15.8200
            10  C1a C    13.7200  -17.9200
            11  C8x C     8.8200  -17.9200
            12  C1b C    16.1000  -16.5200
            13  C1b C    14.9100  -14.4200
            14  C1a C    17.3600  -15.8200
            15  C1a C    16.1000  -13.7200
            16  X   Cl   18.1300  -18.4800
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    8  11 1
///
ENTRY       D03802                      Drug
NAME        Tanomastat (USAN/INN)
FORMULA     C23H19ClO3S
EXACT_MASS  410.0743
MOL_WEIGHT  410.9132
EFFICACY    Antineoplastic, Matrix metalloproteinase inhibitor
COMMENT     Treatment of osteoarthritis and in oncology
TARGET      MMP1 [HSA:4312] [KO:K01388]
            MMP2 [HSA:4313] [KO:K01398]
            MMP9 [HSA:4318] [KO:K01403]
DBLINKS     CAS: 179545-77-8
            PubChem: 17397890
            ChEBI: 188765
            LigandBox: D03802
ATOM        28
            1   C8x C    19.4600  -17.3600
            2   C8x C    19.4600  -18.7600
            3   C8x C    20.6724  -19.4600
            4   C8y C    21.8849  -18.7600
            5   C8x C    21.8849  -17.3600
            6   C8x C    20.6724  -16.6600
            7   S2a S    23.1160  -19.4710
            8   C1b C    24.3212  -18.7753
            9   C1c C    25.5035  -19.4581
            10  C1b C    26.6975  -18.7688
            11  C6a C    25.5035  -20.8598
            12  O6a O    24.2735  -21.5701
            13  O6a O    26.6983  -21.5498
            14  C5a C    27.8854  -19.4548
            15  C8y C    29.0765  -18.7671
            16  O5a O    27.8855  -20.8598
            17  C8x C    30.2659  -19.4539
            18  C8x C    31.4784  -18.7540
            19  C8y C    31.4785  -17.3540
            20  C8x C    30.2891  -16.6672
            21  C8x C    29.0766  -17.3671
            22  C8y C    32.7044  -16.6462
            23  C8x C    33.9119  -17.3434
            24  C8x C    35.1243  -16.6434
            25  C8y C    35.1243  -15.2434
            26  C8x C    33.9168  -14.5462
            27  C8x C    32.7044  -15.2462
            28  X   Cl   36.3411  -14.5408
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1 #Up
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
///
ENTRY       D03803                      Drug
NAME        Lidorestat (USAN)
FORMULA     C18H11F3N2O2S. H2O
EXACT_MASS  394.0599
MOL_WEIGHT  394.3676
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
COMMENT     Treatment of diabetic complications, including neuropathy, retinopathy cataracts, nephropathy
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     PubChem: 17397891
            LigandBox: D03803
ATOM        27
            1   C8y C    35.1563  -20.9396
            2   N5x N    35.2963  -19.5389
            3   S2x S    36.4169  -21.5698
            4   C8y C    36.6270  -19.2588
            5   C8y C    37.3273  -20.5194
            6   C8y C    37.3973  -18.0682
            7   C8y C    38.7280  -20.5194
            8   C8y C    38.7980  -18.0682
            9   C8x C    39.4283  -19.2588
            10  X   F    36.6970  -16.8076
            11  X   F    39.4983  -16.8776
            12  X   F    39.4283  -21.7099
            13  C1b C    33.9657  -21.6399
            14  C8y C    32.7051  -20.9396
            15  C8y C    31.3045  -20.9396
            16  C8x C    33.1253  -19.6089
            17  N4y N    32.0048  -18.7685
            18  C8y C    30.8843  -19.6089
            19  C1b C    32.0048  -17.3679
            20  C6a C    33.1954  -16.6675
            21  O6a O    34.3859  -17.3679
            22  O6a O    33.1954  -15.2669
            23  C8x C    29.5167  -19.3064
            24  C8x C    28.5709  -20.3395
            25  C8x C    28.9911  -21.6701
            26  C8x C    30.3586  -21.9726
            27  O0  O    44.2400  -19.6700
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     4   5 2
            10    8   9 1
            11    6  10 1
            12    8  11 1
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   15  14 1
            17   14  16 2
            18   16  17 1
            19   17  18 1
            20   15  18 1
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   18  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   15  26 2
///
ENTRY       D03804                      Drug
NAME        Diethyl phthalate (NF)
FORMULA     C12H14O4
EXACT_MASS  222.0892
MOL_WEIGHT  222.2372
REMARK      Same as: C14175
EFFICACY    Pharmaceutic aid (plasticizer)
DBLINKS     CAS: 84-66-2
            PubChem: 17397892
            ChEBI: 34698
            LigandBox: D03804
            NIKKAJI: J3.880F
ATOM        16
            1   C8x C    18.1618  -16.2281
            2   C8x C    18.1629  -17.6183
            3   C8x C    19.3650  -15.5321
            4   C8x C    19.3673  -18.3125
            5   C8y C    20.5695  -16.2261
            6   C8y C    20.5707  -17.6163
            7   C7a C    21.7729  -15.5302
            8   C7a C    21.7752  -18.3104
            9   O7a O    22.9773  -16.2243
            10  O7a O    22.9784  -17.6144
            11  C1b C    24.1701  -15.5340
            12  C1a C    25.3852  -16.2343
            13  C1b C    24.1516  -18.2902
            14  C1a C    25.3419  -17.6014
            15  O6a O    21.7718  -14.1154
            16  O6a O    21.7761  -19.8845
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    7  15 2
            16    8  16 2
///
ENTRY       D03805                      Drug
NAME        Minalrestat (USAN/INN)
FORMULA     C19H11BrF2N2O4
EXACT_MASS  447.987
MOL_WEIGHT  449.2024
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 129688-50-2
            PubChem: 17397893
            ChEBI: 177696
            LigandBox: D03805
            NIKKAJI: J598.815B
ATOM        28
            1   C8y C    31.0100  -18.8300
            2   C8x C    31.0100  -20.1600
            3   C8x C    32.2000  -20.8600
            4   C8x C    32.2000  -18.1300
            5   C8y C    33.3900  -18.8300
            6   C8y C    33.3900  -20.1600
            7   C5x C    34.5800  -20.8600
            8   N1y N    35.8400  -20.1600
            9   C5x C    35.8400  -18.8300
            10  C1z C    34.6500  -18.1300
            11  C1x C    35.8400  -17.4300
            12  C5x C    33.3900  -17.4300
            13  N1x N    33.7400  -16.1000
            14  C5x C    35.4200  -16.1000
            15  O5x O    36.2600  -14.9800
            16  X   F    29.8200  -18.1300
            17  O5x O    32.0600  -17.4300
            18  O5x O    34.5628  -22.2599
            19  O5x O    37.0553  -18.1349
            20  C1b C    37.0524  -20.8600
            21  C8y C    38.2649  -20.1600
            22  C8y C    39.4960  -20.8710
            23  C8x C    40.7085  -20.1712
            24  C8y C    40.7087  -18.7712
            25  C8x C    39.4776  -18.0602
            26  C8x C    38.2651  -18.7600
            27  X   F    39.4957  -22.2599
            28  X   Br   41.9495  -18.0549
BOND        31
            1     9  10 1
            2    10   5 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6    10  11 1
            7     5   4 2
            8    10  12 1
            9     4   1 1
            10   12  13 1
            11    5   6 1
            12   11  14 1
            13   13  14 1
            14    6   7 1
            15   14  15 2
            16    7   8 1
            17    1  16 1
            18    8   9 1
            19   12  17 2
            20    7  18 2
            21    9  19 2
            22    8  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   22  27 1
            31   24  28 1
///
ENTRY       D03806                      Drug
NAME        Ponalrestat (USAN/INN)
FORMULA     C17H12BrFN2O3
EXACT_MASS  390.0015
MOL_WEIGHT  391.1912
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 72702-95-5
            PubChem: 17397894
            LigandBox: D03806
            NIKKAJI: J22.229A
ATOM        24
            1   C8y C    29.8900  -18.9700
            2   C8y C    29.8900  -20.3700
            3   C8y C    31.0800  -18.2700
            4   C8x C    28.7000  -18.2700
            5   C8y C    31.0800  -21.0700
            6   C8x C    28.7000  -21.0700
            7   N5x N    32.2700  -18.9700
            8   C1b C    31.0800  -16.8700
            9   C8x C    27.4400  -18.9700
            10  N4y N    32.2700  -20.3700
            11  O5x O    31.0800  -22.4700
            12  C8x C    27.4400  -20.3700
            13  C6a C    32.2700  -16.1700
            14  O6a O    33.5300  -16.8700
            15  O6a O    32.2700  -14.7700
            16  C1b C    33.4824  -21.0700
            17  C8y C    34.6949  -20.3700
            18  C8y C    35.9260  -21.0810
            19  C8x C    37.1385  -20.3812
            20  C8y C    37.1387  -18.9812
            21  C8x C    35.9076  -18.2702
            22  C8x C    34.6951  -18.9700
            23  X   F    35.9257  -22.4699
            24  X   Br   38.3795  -18.2649
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 1
            16    9  12 1
            17   10  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   20  24 1
///
ENTRY       D03807                      Drug
NAME        Zenarestat (USAN/INN)
FORMULA     C17H11BrClFN2O4
EXACT_MASS  439.9575
MOL_WEIGHT  441.6356
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
COMMENT     Treatment of diabetic neuropathy
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 112733-06-9
            PubChem: 17397895
            PDB-CCD: ZES
            LigandBox: D03807
            NIKKAJI: J248.078F
ATOM        26
            1   C8y C    31.6822  -18.9530
            2   C8y C    31.6822  -20.3518
            3   N4y N    32.8712  -18.2536
            4   C8x C    30.4933  -18.2536
            5   C8y C    32.8712  -21.0511
            6   C8x C    30.4933  -21.0511
            7   C8y C    34.0601  -18.9530
            8   C1b C    32.8712  -16.8549
            9   C8y C    29.2344  -18.9530
            10  N4y N    34.0601  -20.3518
            11  O5x O    32.8712  -22.4499
            12  C8x C    29.2344  -20.3518
            13  C6a C    34.0601  -16.1555
            14  O6a O    35.3190  -16.8549
            15  O6a O    34.0601  -14.7568
            16  C1b C    35.3190  -21.0511
            17  C8y C    36.5079  -20.3518
            18  C8y C    37.6968  -21.0511
            19  C8x C    38.9557  -20.3518
            20  C8y C    38.9557  -18.9530
            21  C8x C    37.6968  -18.2536
            22  C8x C    36.5079  -18.9530
            23  X   F    37.6968  -22.4499
            24  X   Br   40.1446  -18.2536
            25  X   Cl   28.0289  -18.2436
            26  O5x O    35.2743  -18.2585
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 1
            16    9  12 1
            17   10  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   20  24 1
            27    9  25 1
            28    7  26 2
///
ENTRY       D03808                      Drug
NAME        Difenoximide hydrochloride (USAN)
FORMULA     C32H31N3O4. HCl
EXACT_MASS  557.2081
MOL_WEIGHT  558.0672
EFFICACY    Antiperistaltic
DBLINKS     CAS: 37800-79-6
            PubChem: 17397896
            LigandBox: D03808
            NIKKAJI: J244.568I
ATOM        40
            1   C1d C    16.8850  -19.3514
            2   C8y C    15.7077  -20.0375
            3   C8y C    18.0620  -20.0435
            4   C1b C    16.8909  -17.9908
            5   C3b C    15.3645  -18.5173
            6   C8x C    15.7077  -21.3983
            7   C8x C    14.5306  -19.3514
            8   C8x C    18.0562  -21.3983
            9   C8x C    19.2453  -19.3514
            10  C1b C    18.0680  -17.3106
            11  N3a N    13.8149  -17.6832
            12  C8x C    14.5306  -22.0785
            13  C8x C    13.3533  -20.0375
            14  C8x C    19.2393  -22.0785
            15  C8x C    20.4164  -20.0435
            16  N1y N    18.0680  -15.9501
            17  C8x C    13.3533  -21.3983
            18  C8x C    20.4164  -21.4041
            19  C1x C    19.2510  -15.2815
            20  C1x C    16.8909  -15.2815
            21  C1x C    19.2510  -13.9152
            22  C1x C    16.8909  -13.9152
            23  C1z C    18.0680  -13.2290
            24  C7a C    19.2979  -12.5189
            25  C8y C    16.8384  -12.5189
            26  C8x C    16.8385  -11.1261
            27  C8x C    15.6087  -10.4160
            28  C8x C    14.3789  -11.1259
            29  C8x C    14.3788  -12.5187
            30  C8x C    15.6085  -13.2289
            31  O7a O    20.5628  -13.2489
            32  O6a O    19.2983  -11.1264
            33  N1y N    21.7823  -12.5446
            34  C5x C    21.7823  -11.1415
            35  C5x C    23.1167  -12.9781
            36  C1x C    23.9414  -11.8430
            37  C1x C    23.1167  -10.7079
            38  O5x O    20.6443  -10.3146
            39  O5x O    23.5489  -14.3086
            40  X   Cl   22.7781  -17.4840
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   24  31 1
            35   24  32 2
            36   31  33 1
            37   33  34 1
            38   33  35 1
            39   35  36 1
            40   36  37 1
            41   34  37 1
            42   34  38 2
            43   35  39 2
///
ENTRY       D03809                      Drug
NAME        Difenoxin (USAN/INN)
FORMULA     C28H28N2O2
EXACT_MASS  424.2151
MOL_WEIGHT  424.5341
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      Same as: C07871
            ATC code: A07DA04
            Chemical structure group: DG03054
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
COMMENT     Component of Motofen (TN)
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 28782-42-5
            PubChem: 17397897
            ChEBI: 4534
            LigandBox: D03809
            NIKKAJI: J21.376D
ATOM        32
            1   C1d C    28.1731  -18.1265
            2   C8y C    26.9966  -18.8122
            3   C8y C    29.3497  -18.8182
            4   C1b C    28.1092  -16.7665
            5   C3b C    26.6536  -17.2926
            6   C8x C    26.9966  -20.1721
            7   C8x C    25.8201  -18.1265
            8   C8x C    29.3438  -20.1721
            9   C8x C    30.5322  -18.1265
            10  C1b C    29.2857  -16.0867
            11  N3a N    25.1048  -16.4591
            12  C8x C    25.8201  -20.8520
            13  C8x C    24.6436  -18.8122
            14  C8x C    30.5262  -20.8520
            15  C8x C    31.7026  -18.8182
            16  N1y N    29.2857  -14.7268
            17  C8x C    24.6436  -20.1721
            18  C8x C    31.7026  -20.1779
            19  C1x C    30.4681  -14.0586
            20  C1x C    28.1092  -14.0586
            21  C1x C    30.4681  -12.6930
            22  C1x C    28.1092  -12.6930
            23  C1z C    29.2857  -12.0072
            24  C6a C    30.5165  -11.2965
            25  C8y C    28.0548  -11.2965
            26  C8x C    28.0548   -9.8762
            27  C8x C    26.8239   -9.1655
            28  C8x C    25.5930   -9.8762
            29  C8x C    25.5930  -11.2965
            30  C8x C    26.8239  -12.0072
            31  O6a O    31.7450  -12.0057
            32  O6a O    30.5165   -9.8759
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   24  31 1
            35   24  32 2
///
ENTRY       D03810                      Drug
NAME        Difloxacin hydrochloride (USAN)
FORMULA     C21H19F2N3O3. HCl
EXACT_MASS  435.1161
MOL_WEIGHT  435.8516
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01228
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 91296-86-5
            PubChem: 17397898
            LigandBox: D03810
ATOM        30
            1   C8y C    22.3483  -17.3836
            2   C8y C    22.3483  -15.9938
            3   N4y N    23.5747  -18.0786
            4   C8x C    21.1221  -18.0786
            5   C8y C    23.5747  -15.2930
            6   C8x C    21.1221  -15.2930
            7   C8x C    24.8009  -17.3836
            8   C8y C    23.5688  -19.4858
            9   C8y C    19.9016  -17.3836
            10  C8y C    24.8009  -15.9938
            11  O5x O    23.5688  -13.8799
            12  C8y C    19.9016  -15.9938
            13  N1y N    18.6928  -18.0610
            14  C6a C    26.0154  -15.2814
            15  X   F    18.6928  -15.3107
            16  C1x C    17.4898  -17.3602
            17  C1x C    18.6928  -19.4450
            18  O6a O    27.2359  -15.9821
            19  O6a O    26.0097  -13.8683
            20  C1x C    16.2870  -18.0610
            21  C1x C    17.4957  -20.1398
            22  N1y N    16.2870  -19.4508
            23  C8x C    22.3805  -20.1650
            24  C8x C    22.3743  -21.5650
            25  C8y C    23.5837  -22.2703
            26  C8x C    24.7721  -21.5911
            27  C8x C    24.7782  -20.1911
            28  X   F    23.5776  -23.6599
            29  C1a C    15.0899  -20.1466
            30  X   Cl   28.0000  -19.4600
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30    8  27 1
            31   25  28 1
            32   22  29 1
///
ENTRY       D03811                      Drug
NAME        Difluanine hydrochloride (USAN)
FORMULA     C28H33F2N3. 3HCl
EXACT_MASS  557.1943
MOL_WEIGHT  558.9613
EFFICACY    Stimulant (central)
DBLINKS     CAS: 5522-33-8
            PubChem: 17397899
            LigandBox: D03811
            NIKKAJI: J244.709F
ATOM        36
            1   C8x C    17.8500  -25.1300
            2   C8y C    17.8500  -26.5300
            3   C8x C    19.0624  -27.2300
            4   C8x C    20.2749  -26.5300
            5   C8y C    20.2749  -25.1300
            6   C8x C    19.0624  -24.4300
            7   C8x C    22.6997  -26.5300
            8   C8y C    22.6997  -25.1300
            9   C1c C    21.4873  -24.4300
            10  C8x C    23.9122  -27.2300
            11  C8y C    25.1246  -26.5300
            12  C8x C    25.1246  -25.1300
            13  C8x C    23.9122  -24.4300
            14  X   F    16.6376  -27.2300
            15  X   F    26.3411  -27.2323
            16  C1b C    21.4873  -23.0300
            17  C1b C    22.7018  -22.3288
            18  C1b C    23.8983  -23.0198
            19  N1y N    25.0851  -22.3346
            20  C1x C    26.2766  -23.0228
            21  C1x C    27.4660  -22.3361
            22  C1x C    25.0853  -20.9302
            23  C1x C    26.2788  -20.2411
            24  N1y N    27.4648  -20.9260
            25  C1b C    28.6565  -20.2371
            26  C1b C    29.8462  -20.9234
            27  N1b N    31.0358  -20.2358
            28  C8y C    32.2266  -20.9227
            29  C8x C    32.2273  -22.3297
            30  C8x C    33.4401  -23.0291
            31  C8x C    34.6522  -22.3285
            32  C8x C    34.6515  -20.9215
            33  C8x C    33.4387  -20.2221
            34  X   Cl   30.5900  -24.9900
            35  X   Cl   30.5900  -24.9900
            36  X   Cl   30.5900  -24.9900
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  21 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
BRACKET     1    28.9800  -25.7600   28.9800  -24.1500
            1    31.7100  -24.1500   31.7100  -25.7600
            1  3
  ORIGINAL  1   34
  REPEAT    1   35  36
///
ENTRY       D03812                      Drug
NAME        Diflucortolone (USAN)
FORMULA     C22H28F2O4
EXACT_MASS  394.1956
MOL_WEIGHT  394.4521
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC06 D07XC04
            Chemical structure group: DG00417
            Product (DG00417): D01764<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2607-06-9
            PubChem: 17397900
            LigandBox: D03812
            NIKKAJI: J7.627I
ATOM        28
            1   C1b C    35.8096  -14.4584
            2   O1a O    34.6382  -15.1545
            3   C5a C    36.9948  -15.1199
            4   C2x C    29.8809  -19.4442
            5   C5x C    29.8809  -20.8086
            6   C2x C    31.0652  -21.4907
            7   C2x C    31.0652  -18.7620
            8   C1z C    32.2428  -19.4442
            9   C2y C    32.2368  -20.8086
            10  C1y C    33.4154  -21.4959
            11  C1x C    34.6001  -20.8187
            12  C1z C    33.4272  -18.7672
            13  C1y C    34.6001  -19.4573
            14  C1x C    34.6224  -16.7357
            15  C1y C    33.4383  -17.4065
            16  C1z C    35.7952  -17.4256
            17  C1y C    35.7789  -18.7824
            18  C1x C    38.1285  -18.7409
            19  C1y C    38.1450  -17.4542
            20  C1y C    36.9783  -16.7616
            21  C1a C    35.7861  -16.0609
            22  O1a O    32.2625  -16.7145
            23  C1a C    32.2305  -18.0798
            24  C1a C    39.3347  -16.7863
            25  X   F    33.4858  -20.1264
            26  X   F    33.4019  -22.8551
            27  O5x O    28.6996  -21.4914
            28  O5a O    38.1771  -14.4536
BOND        31
            1     1   2 1
            2     3   1 1
            3    12  13 1
            4    13  17 1
            5    16  14 1
            6    14  15 1
            7    15  12 1
            8     4   5 1
            9     5   6 1
            10    6   9 2
            11    8   7 1
            12   16  17 1
            13   18  19 1
            14   19  20 1
            15   20  16 1
            16   17  18 1
            17   20   3 1 #Up
            18    7   4 2
            19   16  21 1 #Up
            20   15  22 1 #Up
            21    8  23 1 #Up
            22   19  24 1 #Down
            23    8   9 1
            24    9  10 1
            25   12  25 1 #Down
            26   10  11 1
            27   10  26 1 #Down
            28   11  13 1
            29    5  27 2
            30   12   8 1
            31    3  28 2
///
ENTRY       D03813                      Drug
NAME        Diflucortolone pivalate (USAN)
FORMULA     C27H36F2O5
EXACT_MASS  478.2531
MOL_WEIGHT  478.5685
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC06 D07XC04
            Chemical structure group: DG00417
            Product (DG00417): D01764<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 15845-96-2
            PubChem: 17397901
            LigandBox: D03813
            NIKKAJI: J9.016F
ATOM        34
            1   C1b C    35.7858  -14.7872
            2   O7a O    34.6295  -15.4743
            3   C7a C    33.4596  -14.8214
            4   C1d C    32.3033  -15.5083
            5   C1a C    31.1335  -14.8553
            6   O6a O    33.4415  -13.4748
            7   C5a C    36.9558  -15.4402
            8   C2x C    29.9337  -20.5349
            9   C5x C    29.9337  -21.8816
            10  C2x C    31.1027  -22.5550
            11  C2x C    31.1027  -19.8615
            12  C1z C    32.2650  -20.5349
            13  C2y C    32.2591  -21.8816
            14  C1y C    33.4226  -22.5601
            15  C1x C    34.5918  -21.8916
            16  C1z C    33.4342  -19.8666
            17  C1y C    34.5918  -20.5478
            18  C1x C    34.6139  -17.8614
            19  C1y C    33.4451  -18.5235
            20  C1z C    35.7716  -18.5423
            21  C1y C    35.7555  -19.8816
            22  C1x C    38.0747  -19.9097
            23  C1y C    38.0911  -18.5706
            24  C1y C    36.9394  -17.8870
            25  C1a C    35.7626  -17.1953
            26  O1a O    32.2845  -17.8404
            27  C1a C    32.2529  -19.1881
            28  C1a C    39.2654  -17.9113
            29  X   F    33.4230  -21.2083
            30  X   F    33.4091  -23.9017
            31  O5x O    28.7677  -22.5557
            32  O5a O    38.1228  -14.7825
            33  C1a C    32.2524  -16.9146
            34  C1a C    31.1068  -16.2213
BOND        37
            1     3   4 1
            2     1   2 1
            3     4   5 1
            4     7   1 1
            5    16  17 1
            6    17  21 1
            7    20  18 1
            8    18  19 1
            9    19  16 1
            10    8   9 1
            11    9  10 1
            12   10  13 2
            13   12  11 1
            14   20  21 1
            15   22  23 1
            16   23  24 1
            17   24  20 1
            18   21  22 1
            19   24   7 1 #Up
            20   11   8 2
            21   20  25 1 #Up
            22    2   3 1
            23    3   6 2
            24   19  26 1 #Up
            25   12  27 1 #Up
            26   23  28 1 #Down
            27   12  13 1
            28   13  14 1
            29   16  29 1 #Down
            30   14  15 1
            31   14  30 1 #Down
            32   15  17 1
            33    9  31 2
            34   16  12 1
            35    7  32 2
            36    4  33 1
            37    4  34 1
///
ENTRY       D03814                      Drug
NAME        Atropine methylbromide (JAN)
FORMULA     C18H26NO3. Br
EXACT_MASS  383.1096
MOL_WEIGHT  384.3079
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BB02
            Chemical structure group: DG01242
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative, Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 2870-71-5
            PubChem: 47205891
            LigandBox: D03814
            NIKKAJI: J355.230F
ATOM        23
            1   C1x C    28.3406  -36.2137
            2   C1x C    28.6601  -35.0727
            3   C1y C    29.4815  -35.9399
            4   C1y C    29.8010  -34.7989
            5   N2y N    28.5688  -33.5210 #+
            6   C1x C    31.3070  -35.9399
            7   C1x C    31.0332  -34.7989
            8   C1y C    32.3111  -36.4875
            9   O7a O    33.3608  -37.3546
            10  C7a C    34.5474  -37.3546
            11  C1c C    35.1408  -36.3049
            12  O6a O    35.1408  -38.4499
            13  C8y C    36.3274  -36.3049
            14  C1b C    34.5474  -35.3009
            15  O1a O    35.1408  -34.2512
            16  C8x C    37.0151  -37.4965
            17  C8x C    38.3783  -37.4968
            18  C8x C    39.0602  -36.3163
            19  C8x C    38.3726  -35.1247
            20  C8x C    37.0093  -35.1244
            21  C1a C    27.8394  -32.3679
            22  C1a C    27.3718  -34.1176
            23  X   Br   32.2709  -32.5515 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 1
///
ENTRY       D03815                      Drug
NAME        Diflumidone sodium (USAN)
FORMULA     C14H10F2NO3S. Na
EXACT_MASS  333.0247
MOL_WEIGHT  333.2857
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 22737-01-5
            PubChem: 17397902
            LigandBox: D03815
ATOM        22
            1   C8y C    21.1045  -17.4784
            2   C8x C    21.1045  -18.8824
            3   C8x C    22.3204  -19.5844
            4   C8x C    23.5364  -18.8824
            5   C8y C    23.5364  -17.4784
            6   C8x C    22.3204  -16.7764
            7   C8x C    25.9681  -18.8824
            8   C8y C    25.9681  -17.4784
            9   C5a C    24.7522  -16.7764
            10  C8x C    27.1841  -19.5844
            11  C8x C    28.4000  -18.8824
            12  C8x C    28.4000  -17.4784
            13  C8x C    27.1841  -16.7764
            14  O5a O    24.7522  -15.3723
            15  N1b N    19.8886  -16.7764 #-
            16  S4a S    18.6896  -17.4688
            17  C1c C    17.4988  -16.7813
            18  O3c O    17.4736  -18.1708
            19  O3c O    19.9055  -18.1708
            20  X   F    16.3042  -17.4713
            21  X   F    17.4987  -15.4000
            22  Z   Na   19.7004  -14.3895 #+
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    1  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
            21   17  20 1
            22   17  21 1
///
ENTRY       D03816                      Drug
NAME        Tenivastatin calcium (USAN)
FORMULA     (C25H39O6)2. Ca
EXACT_MASS  910.5119
MOL_WEIGHT  911.2251
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
INTERACTION  
DBLINKS     CAS: 151006-18-7
            PubChem: 17397903
            LigandBox: D03816
ATOM        63
            1   C1y C    24.7376  -21.1142
            2   C1y C    23.5491  -20.3451
            3   C2y C    24.7376  -22.5125
            4   C1y C    25.9961  -20.3451
            5   O7a O    23.5491  -18.9468
            6   C1x C    22.2906  -21.1142
            7   C2x C    25.9961  -23.2116
            8   C2x C    23.5491  -23.2116
            9   C1b C    25.9961  -18.9468
            10  C1y C    27.1847  -21.1142
            11  C7a C    22.2906  -18.2477
            12  C1y C    22.2906  -22.5125
            13  C2x C    27.1847  -22.5125
            14  C1d C    21.0322  -18.9468
            15  O6a O    22.2906  -16.7795
            16  C1a C    21.0322  -23.2116
            17  C1b C    19.8436  -18.2477
            18  C1a C    21.5216  -19.9256
            19  C1a C    20.5428  -19.9256
            20  C1a C    18.5852  -18.9468
            21  C1a C    28.4431  -20.4150
            22  C1b C    27.1847  -18.2477
            23  C1c C    27.2546  -16.8494
            24  O1a O    28.4431  -16.1502
            25  C1b C    27.2546  -14.0528
            26  C1c C    26.0660  -14.7519
            27  C1b C    26.0660  -16.1502
            28  O1a O    24.8076  -14.0528
            29  C6a C    27.2393  -12.7121
            30  O6a O    26.0240  -12.0290
            31  O6a O    28.4246  -12.0099 #-
            32  Z   Ca   32.3570  -17.1315 #2+
            33  C1y C    24.7376  -21.1142
            34  C1y C    23.5491  -20.3451
            35  O7a O    23.5491  -18.9468
            36  C7a C    22.2906  -18.2477
            37  C1d C    21.0322  -18.9468
            38  C1b C    19.8436  -18.2477
            39  C1a C    18.5852  -18.9468
            40  C1a C    21.5216  -19.9256
            41  C1a C    20.5428  -19.9256
            42  O6a O    22.2906  -16.7795
            43  C1x C    22.2906  -21.1142
            44  C1y C    22.2906  -22.5125
            45  C1a C    21.0322  -23.2116
            46  C2x C    23.5491  -23.2116
            47  C2y C    24.7376  -22.5125
            48  C2x C    25.9961  -23.2116
            49  C2x C    27.1847  -22.5125
            50  C1y C    27.1847  -21.1142
            51  C1y C    25.9961  -20.3451
            52  C1b C    25.9961  -18.9468
            53  C1b C    27.1847  -18.2477
            54  C1c C    27.2546  -16.8494
            55  O1a O    28.4431  -16.1502
            56  C1b C    26.0660  -16.1502
            57  C1c C    26.0660  -14.7519
            58  C1b C    27.2546  -14.0528
            59  C6a C    27.2393  -12.7121
            60  O6a O    26.0240  -12.0290
            61  O6a O    28.4246  -12.0099 #-
            62  O1a O    24.8076  -14.0528
            63  C1a C    28.4431  -20.4150
BOND        64
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   17  20 1
            20    8  12 1
            21   10  13 1
            22   10  21 1 #Up
            23    9  22 1
            24   23  22 1 #Down
            25   23  24 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   26  28 1 #Up
            30   25  29 1
            31   29  30 2
            32   29  31 1
            33   33  34 1
            34   33  47 1
            35   33  51 1
            36   34  35 1 #Down
            37   34  43 1
            38   47  48 1
            39   47  46 2
            40   51  52 1 #Up
            41   51  50 1
            42   35  36 1
            43   43  44 1
            44   48  49 2
            45   36  37 1
            46   36  42 2
            47   44  45 1 #Down
            48   37  38 1
            49   37  40 1
            50   37  41 1
            51   38  39 1
            52   46  44 1
            53   50  49 1
            54   50  63 1 #Up
            55   52  53 1
            56   54  53 1 #Down
            57   54  55 1
            58   58  57 1
            59   57  56 1
            60   54  56 1
            61   57  62 1 #Up
            62   58  59 1
            63   59  60 2
            64   59  61 1
BRACKET     1    16.8000  -24.2900   16.8000  -10.7100
            1    30.3100  -10.7100   30.3100  -24.2900
            1  2
  ORIGINAL  1    1   2   5  11  14  17  20  18  19  15   6  12  16   8   3   7
            1   13  10   4   9  23  24  25  28  27  26  30  31  32  29  22  21
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65
///
ENTRY       D03817                      Drug
NAME        Diftalone (USAN/INN)
FORMULA     C16H12N2O2
EXACT_MASS  264.0899
MOL_WEIGHT  264.2787
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 21626-89-1
            PubChem: 17397904
            LigandBox: D03817
            NIKKAJI: J11.254B
ATOM        20
            1   C8x C     9.5200  -15.9600
            2   C8x C     9.5200  -17.3600
            3   C8x C    10.7324  -18.0600
            4   C8y C    11.9449  -17.3600
            5   C8y C    11.9449  -15.9600
            6   C8x C    10.7324  -15.2600
            7   C5x C    13.1573  -18.0600
            8   N1y N    14.3697  -17.3600
            9   N1y N    14.3697  -15.9600
            10  C1x C    13.1573  -15.2600
            11  C1x C    15.5822  -18.0600
            12  C8y C    16.7946  -17.3600
            13  C8y C    16.7946  -15.9600
            14  C5x C    15.5822  -15.2600
            15  C8x C    18.0070  -18.0600
            16  C8x C    19.2195  -17.3600
            17  C8x C    19.2195  -15.9600
            18  C8x C    18.0070  -15.2600
            19  O5x O    13.1573  -19.4600
            20  O5x O    15.5822  -13.8603
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22    7  19 2
            23   14  20 2
///
ENTRY       D03818                      Drug
NAME        Pepstatin (USAN/INN)
FORMULA     C34H63N5O9
EXACT_MASS  685.4626
MOL_WEIGHT  685.8921
REMARK      Same as: C00773
EFFICACY    Antineoplastic, Pepsin inhibitor
TARGET      aspartic protease
DBLINKS     CAS: 26305-03-3
            PubChem: 17397905
            ChEBI: 7989
            LigandBox: D03818
            NIKKAJI: J17.063A
ATOM        48
            1   C1a C    19.5741  -19.1623
            2   C1c C    20.7808  -18.4656
            3   C1b C    21.9876  -19.1623
            4   C5a C    23.1942  -18.4656
            5   N1b N    24.4009  -19.1623
            6   C1c C    25.6077  -18.4656
            7   C5a C    26.8144  -19.1623
            8   N1b N    28.0211  -18.4656
            9   C1c C    29.2279  -19.1623
            10  C5a C    30.4346  -18.4656
            11  N1b N    31.6414  -19.1623
            12  C1c C    32.8481  -18.4656
            13  C1c C    34.0548  -19.1623
            14  C1b C    35.2615  -18.4656
            15  C5a C    36.4682  -19.1623
            16  N1b N    37.6749  -18.4656
            17  C1c C    38.8817  -19.1623
            18  C5a C    40.0884  -18.4656
            19  N1b N    41.2951  -19.1623
            20  C1c C    42.5019  -18.4656
            21  C1c C    43.7086  -19.1623
            22  C1b C    44.9153  -18.4656
            23  C6a C    46.1221  -19.1623
            24  O6a O    47.3287  -18.4656
            25  C1a C    20.7808  -17.0724
            26  O5a O    23.1942  -17.0722
            27  C1c C    25.6077  -17.0725
            28  C1a C    26.8351  -16.3636
            29  C1a C    24.4217  -16.3876
            30  O5a O    26.8144  -20.5557
            31  C1c C    29.2279  -20.5554
            32  C1a C    30.4573  -21.2656
            33  C1a C    28.0439  -21.2391
            34  O5a O    30.4346  -17.0722
            35  C1a C    44.9153  -17.0723
            36  O1a O    33.9152  -20.5796
            37  O5a O    36.4682  -20.5800
            38  C1b C    32.8479  -17.0801
            39  C1c C    34.0468  -16.3876
            40  C1a C    35.2359  -17.0740
            41  C1a C    34.0468  -14.9803
            42  C1a C    38.8821  -20.5796
            43  O5a O    40.0886  -17.0802
            44  C1b C    42.5018  -17.0800
            45  C1c C    43.7053  -16.3850
            46  C1a C    43.7004  -14.9801
            47  O1a O    43.7089  -20.5797
            48  O6a O    46.1220  -20.5800
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24    2  25 1
            25    4  26 2
            26    6  27 1 #Up
            27   27  28 1
            28   27  29 1
            29    7  30 2
            30    9  31 1 #Down
            31   31  32 1
            32   31  33 1
            33   10  34 2
            34   13  36 1 #Down
            35   15  37 2
            36   12  38 1 #Up
            37   38  39 1
            38   39  40 1
            39   39  41 1
            40   17  42 1 #Down
            41   18  43 2
            42   20  44 1 #Up
            43   44  45 1
            44   45  35 1
            45   45  46 1
            46   21  47 1 #Down
            47   23  48 2
///
ENTRY       D03819            Crude     Drug
NAME        Digitalis (USP);
            Digiglusin (TN)
COMPONENT   Digitoxin [CPD:C06955], Gitaloxin, Gitoxin [CPD:C08866], F-Gitonin
SOURCE      Digitalis purpurea [TAX:4164]
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
REMARK      ATC code: C01AA03
EFFICACY    Cardiotonic
COMMENT     Plantaginaceae (speedwell family) digitalis (foxglove) leaf
            Containing of digitalis glycoside
INTERACTION  
DBLINKS     CAS: 8031-42-3
            PubChem: 17397906
///
ENTRY       D03820                      Drug
NAME        Dutasteride (JAN/USP/INN);
            Avodart (TN)
FORMULA     C27H30F6N2O2
EXACT_MASS  528.2211
MOL_WEIGHT  528.5297
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 2499
            ATC code: G04CB02
            Product: D03820<JP/US>
            Product (mixture): D11389<US>
EFFICACY    Prostatic hyperplasia treatment, Antiandrogen, 5alpha-Reductase inhibitor
COMMENT     Treatment of benign prostatic hyperplasia
TARGET      SRD5A1 [HSA:6715] [KO:K12343]
            SRD5A2 [HSA:6716] [KO:K12344]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 164656-23-9
            PubChem: 17397907
            ChEBI: 521033
            LigandBox: D03820
ATOM        37
            1   C2x C    28.5514  -21.3770
            2   C5x C    28.5514  -22.7540
            3   N1x N    29.7439  -23.4425
            4   C1y C    30.9364  -22.7540
            5   C1z C    30.9364  -21.3770
            6   C2x C    29.7439  -20.6885
            7   C1x C    32.1289  -23.4425
            8   C1x C    33.3214  -22.7540
            9   C1y C    33.3214  -21.3770
            10  C1y C    32.1289  -20.6885
            11  C1y C    34.5140  -20.6885
            12  C1z C    34.5140  -19.3115
            13  C1x C    33.3214  -18.6230
            14  C1x C    32.1289  -19.3115
            15  C1x C    36.8990  -20.6885
            16  C1x C    36.8990  -19.3115
            17  C1y C    35.7065  -18.6230
            18  C5a C    35.7065  -17.2460
            19  N1b N    36.9030  -16.5552
            20  O5a O    34.5180  -16.5597
            21  C8y C    38.0809  -17.2353
            22  C8x C    38.0810  -18.6227
            23  C8y C    39.2735  -19.3111
            24  C8x C    40.4660  -18.6226
            25  C8x C    40.4660  -17.2352
            26  C8y C    39.2734  -16.5468
            27  C1d C    39.2734  -15.1698
            28  X   F    40.6504  -15.1698
            29  X   F    39.2734  -13.7928
            30  X   F    37.8964  -15.1698
            31  C1d C    39.2735  -20.6881
            32  X   F    37.8964  -20.6881
            33  X   F    40.6505  -20.6881
            34  X   F    39.2735  -22.0651
            35  O5x O    27.3589  -23.4425
            36  C1a C    30.9364  -20.0000
            37  C1a C    34.5140  -17.9345
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   26  27 1
            32   27  28 1
            33   27  29 1
            34   27  30 1
            35   23  31 1
            36   31  32 1
            37   31  33 1
            38   31  34 1
            39    2  35 2
            40    5  36 1 #Up
            41   12  37 1 #Up
///
ENTRY       D03821                      Drug
NAME        Lumefantrine (JAN/USP/INN)
FORMULA     C30H32Cl3NO
EXACT_MASS  527.1549
MOL_WEIGHT  528.9402
REMARK      Product (mixture): D02484<JP/US>
EFFICACY    Antimalarial
COMMENT     Component of Coartem (TN)
DBLINKS     CAS: 82186-77-4
            PubChem: 47205892
            ChEBI: 156095
            LigandBox: D03821
            NIKKAJI: J759.730D
ATOM        35
            1   C8y C    19.2500  -24.9200
            2   C8y C    19.6700  -26.3200
            3   C8y C    21.0700  -26.3200
            4   C8y C    21.4900  -24.9900
            5   C2y C    20.3700  -24.1500
            6   C8x C    17.8500  -24.6400
            7   C8y C    16.9400  -25.6200
            8   C8x C    17.2900  -26.9500
            9   C8x C    18.6900  -27.3000
            10  C8y C    21.9100  -27.4400
            11  C8x C    23.3100  -27.1600
            12  C8y C    23.8000  -25.8300
            13  C8x C    22.8900  -24.7800
            14  C2b C    20.3700  -22.7500
            15  C8y C    21.5600  -22.0500
            16  C8x C    22.8200  -22.6800
            17  C8x C    24.0100  -21.9800
            18  C8y C    24.0100  -20.5800
            19  C8x C    22.7500  -19.8800
            20  C8x C    21.5600  -20.6500
            21  X   Cl   25.2000  -19.8800
            22  X   Cl   15.5820  -25.2797
            23  X   Cl   25.1772  -25.5786
            24  C1c C    21.4103  -28.7478
            25  O1a O    20.0341  -28.9681
            26  C1b C    22.3079  -29.8524
            27  N1c N    23.7167  -29.6274
            28  C1b C    24.5959  -30.7101
            29  C1b C    24.2241  -28.3001
            30  C1b C    25.6055  -28.0793
            31  C1b C    26.4892  -29.1675
            32  C1a C    27.8396  -28.9521
            33  C1b C    25.9500  -30.4941
            34  C1b C    26.8529  -31.6065
            35  C1a C    28.2560  -31.3821
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    3  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    4  13 2
            16    5  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   18  21 1
            25    7  22 1
            26   12  23 1
            27   10  24 1
            28   24  25 1
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   28  33 1
            37   33  34 1
            38   34  35 1
///
ENTRY       D03822                      Drug
NAME        Rivastigmine (JAN/USP/INN);
            Exelon (TN);
            Prometax (TN)
FORMULA     C14H22N2O2
EXACT_MASS  250.1681
MOL_WEIGHT  250.3367
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
              DG01594  Butyrylcholinesterase inhibitor
             DG01968  Antidementia agent
REMARK      Same as: C11766
            Therapeutic category: 1190
            ATC code: N06DA03
            Chemical structure group: DG00984
            Product (DG00984): D03822<JP/US> D02558<US>
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
  DISEASE   Alzheimer's disease [DS:H00056]
COMMENT     Physostigmine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
            BCHE [HSA:590] [KO:K01050]
INTERACTION  
DBLINKS     CAS: 123441-03-2
            PubChem: 17397908
            ChEBI: 8874
            LigandBox: D03822
            NIKKAJI: J982.502I
ATOM        18
            1   C8y C    33.4600  -18.9700
            2   C8x C    34.6500  -18.2700
            3   C8x C    33.4600  -20.3700
            4   O7a O    32.2000  -18.2700
            5   C8y C    35.8400  -18.9700
            6   C8x C    34.6500  -21.0700
            7   C7a C    31.0100  -18.9700
            8   C8x C    35.8400  -20.3700
            9   N1c N    29.8200  -18.2700
            10  O6a O    31.0100  -20.3700
            11  C1a C    28.5600  -18.9700
            12  C1c C    37.1000  -18.2700
            13  N1c N    38.2900  -18.9700
            14  C1a C    37.1000  -16.8700
            15  C1a C    38.2900  -20.3700
            16  C1a C    39.4800  -18.2700
            17  C1b C    29.8200  -16.8700
            18  C1a C    31.0800  -16.1700
BOND        18
            1     5   8 2
            2     7   9 1
            3     7  10 2
            4     9  11 1
            5     6   8 1
            6     5  12 1
            7     1   2 2
            8    12  13 1
            9     1   3 1
            10   12  14 1 #Down
            11    1   4 1
            12   13  15 1
            13    2   5 1
            14   13  16 1
            15    3   6 2
            16    9  17 1
            17    4   7 1
            18   17  18 1
///
ENTRY       D03823                      Drug
NAME        Quilostigmine (USAN/INN)
FORMULA     C23H27N3O2
EXACT_MASS  377.2103
MOL_WEIGHT  377.4794
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 139314-01-5
            PubChem: 17397909
            ChEBI: 188879
            LigandBox: D03823
ATOM        28
            1   C1z C    32.2700  -17.0100
            2   C8y C    30.9400  -17.4300
            3   C1y C    33.1100  -18.1300
            4   C1x C    33.0400  -15.8900
            5   C1a C    31.4300  -15.8900
            6   C8y C    30.9400  -18.8300
            7   C8x C    29.7500  -16.7300
            8   N1y N    32.2700  -19.2500
            9   N1y N    34.3700  -17.7100
            10  C1x C    34.3700  -16.3100
            11  C8x C    29.7500  -19.5300
            12  C8y C    28.5600  -17.4300
            13  C1a C    32.8300  -20.5800
            14  C8x C    28.5600  -18.8300
            15  O7a O    27.3700  -16.7300
            16  C7a C    26.1100  -17.4300
            17  N1y N    24.9200  -16.7300
            18  O6a O    26.1100  -18.8300
            19  C1a C    35.4900  -18.5500
            20  C1x C    24.9200  -15.3300
            21  C1x C    23.7300  -14.6300
            22  C8y C    22.4700  -15.3300
            23  C8y C    22.4700  -16.7300
            24  C1x C    23.7300  -17.4300
            25  C8x C    21.2100  -14.6300
            26  C8x C    20.0200  -15.4000
            27  C8x C    20.0200  -16.8000
            28  C8x C    21.2800  -17.4300
BOND        32
            1    16  17 1
            2    16  18 2
            3     6   8 1
            4     9  10 1
            5    12  14 2
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     1   5 1 #Up
            10    2   6 1
            11    2   7 2
            12    3   8 1
            13    3   9 1
            14    4  10 1
            15    6  11 2
            16    7  12 1
            17    8  13 1
            18   11  14 1
            19   12  15 1
            20   15  16 1
            21    9  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   17  24 1
            28   22  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   23  28 2
///
ENTRY       D03824                      Drug
NAME        Dihexyverine hydrochloride (USAN)
FORMULA     C20H35NO2. HCl
EXACT_MASS  357.2435
MOL_WEIGHT  357.9583
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA08
            Chemical structure group: DG00033
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 5588-25-0
            PubChem: 17397910
            LigandBox: D03824
            NIKKAJI: J349.745C
ATOM        24
            1   X   Cl   19.7333  -24.9818
            2   C7a C    23.3308  -21.8166
            3   O7a O    22.1338  -21.0425
            4   O6a O    23.3308  -23.1803
            5   C1b C    20.9845  -21.8166
            6   C1b C    19.8172  -21.1437
            7   N1y N    18.6322  -21.8166
            8   C1x C    17.4591  -21.1437
            9   C1x C    18.6322  -23.1803
            10  C1x C    16.2919  -21.8166
            11  C1x C    17.4591  -23.8473
            12  C1z C    24.5887  -21.1323
            13  C1y C    25.8342  -21.8937
            14  C1x C    25.7987  -23.2973
            15  C1x C    27.0151  -24.0411
            16  C1x C    28.2674  -23.3596
            17  C1x C    28.3028  -21.9561
            18  C1x C    27.0865  -21.2123
            19  C1x C    25.8478  -20.4469
            20  C1x C    25.8834  -19.0216
            21  C1x C    24.6670  -18.2780
            22  C1x C    23.4081  -18.9634
            23  C1x C    23.3723  -20.3887
            24  C1x C    16.2910  -23.2206
BOND        25
            1     2   3 1
            2     2   4 2
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10    2  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   13  18 1
            18   12  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   12  23 1
            24   10  24 1
            25   24  11 1
///
ENTRY       D03825                      Drug
NAME        Dihydrocodeine bitartrate (USP)
FORMULA     C18H23NO3. C4H6O6
EXACT_MASS  451.1842
MOL_WEIGHT  451.467
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: N02AA08
            Chemical structure group: DG00814
            Product (DG00814): D01481<JP>
            Product (mixture): D12295<US>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Component of DHC plus (TN)
            Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 5965-13-9
            PubChem: 17397911
            LigandBox: D03825
            NIKKAJI: J231.201H
ATOM        32
            1   C1z C    24.6296  -16.0491
            2   C8y C    24.6354  -14.7521
            3   C1y C    25.7515  -16.7095
            4   C1y C    23.5019  -16.7095
            5   C1x C    25.5587  -15.1377
            6   C8y C    23.5253  -14.0919
            7   C8y C    25.7690  -14.1153
            8   C1y C    26.8908  -16.0667
            9   C1x C    25.7573  -18.0125
            10  O2x O    22.2457  -15.3889
            11  C1y C    23.5019  -18.0125
            12  C1x C    27.9951  -15.1260
            13  C8y C    23.5310  -12.7947
            14  C1x C    26.8966  -14.7638
            15  C8x C    25.7806  -12.8179
            16  N1y N    28.0186  -16.7270
            17  C1x C    24.6296  -18.6610
            18  C8x C    24.6647  -12.1519
            19  O2a O    22.4092  -12.1345
            20  O1a O    22.3739  -18.6649
            21  C1a C    21.1969  -12.8212
            22  C1a C    29.4186  -16.7270
            23  C1c C    35.4128  -15.8474
            24  C1c C    36.6002  -15.1490
            25  C6a C    34.1556  -15.1490
            26  O1a O    35.4128  -17.2443
            27  C6a C    37.7875  -15.8474
            28  O1a O    36.6002  -13.7521
            29  O6a O    32.9683  -15.8474
            30  O6a O    34.1556  -13.7521
            31  O6a O    39.0447  -15.1490
            32  O6a O    37.7875  -17.2443
BOND        35
            1     4  10 1 #Down
            2     4  11 1
            3     5  12 1
            4     6  13 2
            5     7  14 1
            6     7  15 1
            7     8  16 1 #Up
            8     9  17 1
            9    13  18 1
            10   13  19 1
            11    6  10 1
            12    8  14 1
            13   11  17 1
            14   12  16 1
            15   15  18 2
            16   11  20 1 #Down
            17    1   2 1
            18    1   3 1
            19    1   4 1
            20    1   5 1 #Up
            21    2   6 1
            22    2   7 2
            23    3   8 1
            24    3   9 1
            25   19  21 1
            26   16  22 1
            27   23  24 1
            28   23  25 1
            29   23  26 1 #Up
            30   24  27 1
            31   24  28 1 #Up
            32   25  29 1
            33   25  30 2
            34   27  31 1
            35   27  32 2
///
ENTRY       D03826                      Drug
NAME        Physostigmine sulfate (USP);
            Eserine sulfate (TN)
FORMULA     (C15H21N3O2)2. H2SO4
EXACT_MASS  648.2941
MOL_WEIGHT  648.7708
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EB05 V03AB19
            Chemical structure group: DG01132
EFFICACY    Acetylcholinesterase inhibitor (ophthalmic)
COMMENT     Reversible cholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 64-47-1
            PubChem: 17397912
            LigandBox: D03826
            NIKKAJI: J252.884C
ATOM        45
            1   C1z C    33.2500  -17.1500
            2   C8y C    31.9900  -17.5700
            3   C1y C    34.0900  -18.2700
            4   C1x C    34.0200  -16.0300
            5   C1a C    32.4100  -16.0300
            6   C8y C    31.9900  -18.9700
            7   C8x C    30.7300  -16.8700
            8   N1y N    33.2500  -19.3900
            9   N1y N    35.4200  -17.8500
            10  C1x C    35.4200  -16.4500
            11  C8x C    30.7300  -19.6700
            12  C8y C    29.5400  -17.5700
            13  C1a C    33.8100  -20.7200
            14  C8x C    29.5400  -18.9700
            15  O7a O    28.3500  -16.8700
            16  C7a C    27.0900  -17.5700
            17  N1b N    25.9000  -16.8700
            18  O6a O    27.0900  -18.9700
            19  C1a C    24.7100  -17.5700
            20  C1a C    36.4700  -18.6900
            21  S4a S    43.2600  -18.2000
            22  O1d O    44.6600  -18.2000
            23  O1d O    41.8600  -18.2000
            24  O1d O    43.2600  -16.8000
            25  O1d O    43.2600  -19.6000
            26  C1z C    33.2500  -17.1500
            27  C8y C    31.9900  -17.5700
            28  C8y C    31.9900  -18.9700
            29  N1y N    33.2500  -19.3900
            30  C1y C    34.0900  -18.2700
            31  N1y N    35.4200  -17.8500
            32  C1x C    35.4200  -16.4500
            33  C1x C    34.0200  -16.0300
            34  C1a C    36.4700  -18.6900
            35  C1a C    33.8100  -20.7200
            36  C8x C    30.7300  -19.6700
            37  C8x C    29.5400  -18.9700
            38  C8y C    29.5400  -17.5700
            39  C8x C    30.7300  -16.8700
            40  O7a O    28.3500  -16.8700
            41  C7a C    27.0900  -17.5700
            42  N1b N    25.9000  -16.8700
            43  C1a C    24.7100  -17.5700
            44  O6a O    27.0900  -18.9700
            45  C1a C    32.4100  -16.0300
BOND        48
            1    21  22 1
            2    21  23 1
            3    21  24 2
            4    21  25 2
            5    16  17 1
            6    16  18 2
            7    17  19 1
            8     6   8 1
            9     9  10 1
            10   12  14 2
            11    1   2 1
            12    1   3 1
            13    1   4 1
            14    1   5 1 #Up
            15    2   6 1
            16    2   7 2
            17    3   8 1
            18    3   9 1
            19    4  10 1
            20    6  11 2
            21    7  12 1
            22    8  13 1
            23   11  14 1
            24   12  15 1
            25   15  16 1
            26    9  20 1
            27   41  42 1
            28   41  44 2
            29   42  43 1
            30   28  29 1
            31   31  32 1
            32   38  37 2
            33   26  27 1
            34   26  30 1
            35   26  33 1
            36   26  45 1 #Up
            37   27  28 1
            38   27  39 2
            39   30  29 1
            40   30  31 1
            41   33  32 1
            42   28  36 2
            43   39  38 1
            44   29  35 1
            45   36  37 1
            46   38  40 1
            47   40  41 1
            48   31  34 1
BRACKET     1    22.1900  -21.4900   22.1900  -14.4900
            1    38.4300  -14.4900   38.4300  -21.4900
            1  2
  ORIGINAL  1    1   2   6   8   3  20   9  10   4  21  13  11  14  12   7  15
            1   16  17  19  18   5
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47
///
ENTRY       D03827                      Drug
NAME        Dihydroxyaluminum sodium carbonate (USP);
            Rolaids (TN)
FORMULA     CH2AlO5. Na
EXACT_MASS  143.9615
MOL_WEIGHT  143.9949
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      ATC code: A02AB04
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 12011-77-7
            PubChem: 17397913
ATOM        8
            1   Z   Al   14.7700  -12.5300
            2   O7a O    15.9824  -13.2300
            3   O1a O    13.5576  -13.2300
            4   O1a O    14.7700  -11.1300
            5   C6a C    17.1779  -12.5396
            6   O6a O    18.3653  -13.2251 #-
            7   O6a O    17.1780  -11.1303
            8   Z   Na   20.7900  -13.3000 #+
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 2
///
ENTRY       D03828                      Drug
NAME        Pemetrexed disodium (USAN);
            Alimta (TN)
FORMULA     C20H19N5O6. 2Na
EXACT_MASS  471.1131
MOL_WEIGHT  471.3743
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
REMARK      ATC code: L01BA04
            Chemical structure group: DG00682
            Product (DG00682): D07472<US> D03828<US> D06503<JP/US> D10596<JP/US> D11352<US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      TYMS [HSA:7298] [KO:K00560]
            DHFR [HSA:1719 200895] [KO:K00287]
            GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     CAS: 150399-23-8
            PubChem: 17397914
            ChEBI: 63722
            LigandBox: D03828
            NIKKAJI: J1.389.394B
ATOM        33
            1   C8x C    16.9615  -16.7642
            2   C8y C    16.9615  -15.3667
            3   C8x C    18.1494  -14.5980
            4   C8x C    19.4072  -15.3667
            5   C8y C    19.4072  -16.7642
            6   C8x C    18.1494  -17.4630
            7   C1b C    15.7736  -14.5980
            8   C1b C    14.5158  -15.3667
            9   C8y C    13.3414  -14.6207
            10  C8y C    12.0231  -14.1727
            11  C8y C    12.0092  -12.7753
            12  N4x N    13.3469  -12.3705
            13  C8x C    14.1687  -13.4944
            14  C8y C    10.7303  -14.8704
            15  N4x N     9.6453  -13.9867
            16  C8y C     9.6464  -12.6869
            17  N5x N    10.8415  -12.0042
            18  N1a N     8.4786  -11.9159
            19  C5a C    20.5951  -17.4630
            20  N1b N    21.8529  -16.7642
            21  C1c C    23.0407  -17.4630
            22  C1b C    24.2286  -16.7642
            23  C1b C    25.4864  -17.4630
            24  C6a C    26.6744  -16.7642
            25  O6a O    27.8623  -17.4630 #-
            26  O5a O    20.5951  -18.8606
            27  C6a C    23.0407  -18.8606
            28  O6a O    24.2286  -19.5593 #-
            29  O6a O    21.8529  -19.5593
            30  O6a O    26.6744  -15.3667
            31  O5x O    10.6879  -16.2265
            32  Z   Na   25.9057  -19.5593 #+
            33  Z   Na   29.3996  -17.4630 #+
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   16  18 1
            21    5  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  26 2
            29   21  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   24  30 2
            33   14  31 2
///
ENTRY       D03829                      Drug
NAME        Peramivir (USAN/INN);
            Peramivir hydrate (JAN);
            Rapivab (TN)
  ABBR      PRV
FORMULA     C15H28N4O4. 3H2O
EXACT_MASS  382.2427
MOL_WEIGHT  382.4531
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AH03
            Product: D03829<JP/US>
EFFICACY    Antiviral, Neuraminidase inhibitor
  DISEASE   Influenza [DS:H00398]
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
DBLINKS     PubChem: 17397915
            ChEBI: 85196
            LigandBox: D03829
ATOM        26
            1   O0  O    23.6750  -19.3192
            2   C1y C    15.8900  -16.2400
            3   C1y C    17.2900  -16.2400
            4   C1y C    17.7226  -14.9085
            5   C1y C    16.5900  -14.0856
            6   C1x C    15.4574  -14.9085
            7   N1b N    14.6776  -16.9400
            8   C2c C    13.4651  -16.2400
            9   N1a N    12.2527  -16.9400
            10  C1c C    18.5024  -16.9400
            11  C1c C    19.7149  -16.2400
            12  C1b C    20.9273  -16.9400
            13  C1a C    22.1397  -16.2400
            14  C6a C    16.5900  -12.6700
            15  O6a O    15.3776  -11.9700
            16  O6a O    17.8024  -11.9700
            17  N2a N    13.4651  -14.8402
            18  N1b N    18.5024  -18.3398
            19  C5a C    17.2732  -19.0496
            20  O5a O    16.0693  -18.3546
            21  C1a C    17.2734  -20.4399
            22  C1b C    19.7149  -14.8402
            23  C1a C    20.9461  -14.1292
            24  O1a O    19.0422  -14.4797
            25  O0  O    23.6750  -19.3192
            26  O0  O    23.6750  -19.3192
BOND        23
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     2   7 1 #Down
            7     7   8 1
            8     8   9 1
            9     3  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    5  14 1 #Down
            14   14  15 2
            15   14  16 1
            16    8  17 2
            17   10  18 1 #Down
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   11  22 1
            22   22  23 1
            23    4  24 1 #Up
BRACKET     1    21.4900  -20.1600   21.4900  -18.2700
            1    24.2900  -18.2700   24.2900  -20.1600
            1  3
  ORIGINAL  1    1
  REPEAT    1   26  27
///
ENTRY       D03830                      Drug
NAME        Diltiazem malate (USAN);
            Tiamate (TN)
FORMULA     C22H26N2O4S. C4H6O5
EXACT_MASS  548.1829
MOL_WEIGHT  548.6053
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C05AE03 C08DB01
            Chemical structure group: DG00331
            Product (DG00331): D00616<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
COMMENT     Benzothiazepine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 144604-00-2
            PubChem: 17397916
            LigandBox: D03830
            NIKKAJI: J2.207.575F
ATOM        38
            1   O6a O    34.0743  -12.2942
            2   C6a C    35.2673  -12.9960
            3   C1c C    36.4603  -12.2942
            4   C1b C    37.6533  -12.9960
            5   O1a O    36.4603  -10.8907
            6   C6a C    38.8463  -12.2942
            7   O6a O    40.0393  -12.9960
            8   O6a O    38.8463  -10.8907
            9   O6a O    35.2673  -14.3995
            10  C5x C    27.3293  -15.0813
            11  C1y C    26.4860  -13.9702
            12  C1y C    26.8217  -12.6115
            13  S2x S    28.0844  -12.0327
            14  N1y N    28.7370  -15.0366
            15  C8y C    29.3397  -12.6558
            16  C8y C    29.6266  -14.0264
            17  C8x C    30.9596  -14.4641
            18  C8x C    32.0052  -13.5284
            19  C8x C    31.7185  -12.1578
            20  C8x C    30.3852  -11.7201
            21  O5x O    26.6066  -16.2826
            22  C1b C    29.4160  -16.3330
            23  C8y C    25.8132  -11.6418
            24  C8x C    25.8132  -10.2399
            25  C8x C    24.5991   -9.5390
            26  C8y C    23.3850  -10.2399
            27  C8x C    23.3850  -11.6418
            28  C8x C    24.5991  -12.3428
            29  O2a O    22.1882   -9.5487
            30  C1a C    21.0032  -10.2327
            31  O7a O    25.1254  -14.2508
            32  C7a C    24.6867  -15.5726
            33  C1a C    23.3018  -15.8579
            34  O6a O    25.6068  -16.6076
            35  C1b C    30.8405  -16.2886
            36  N1c N    31.5091  -17.5659
            37  C1a C    32.9435  -17.5909
            38  C1a C    30.7826  -18.7741
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1
            6     6   7 1
            7     6   8 2
            8     2   9 2
            9    12  13 1
            10   10  14 1
            11   13  15 1
            12   11  12 1
            13   14  16 1
            14   10  11 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
            21   10  21 2
            22   14  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   12  23 1 #Down
            30   26  29 1
            31   29  30 1
            32   11  31 1 #Down
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   22  35 1
            37   35  36 1
            38   36  37 1
            39   36  38 1
///
ENTRY       D03831                      Drug
NAME        Dimefadane (USAN/INN)
FORMULA     C17H19N
EXACT_MASS  237.1518
MOL_WEIGHT  237.3395
EFFICACY    Analgesic
DBLINKS     CAS: 5581-40-8
            PubChem: 17397917
            ChEBI: 177652
            LigandBox: D03831
            NIKKAJI: J8.006C
ATOM        18
            1   C8x C    27.1156  -13.8873
            2   C8x C    27.1156  -15.2896
            3   C8x C    28.3300  -15.9908
            4   C8y C    29.5445  -15.2896
            5   C8y C    29.5445  -13.8873
            6   C8x C    28.3300  -13.1862
            7   C1y C    30.8782  -15.7229
            8   C1x C    31.7024  -14.5885
            9   C1y C    30.8782  -13.4540
            10  N1c N    30.8782  -12.0540
            11  C1a C    32.0905  -11.3541
            12  C1a C    29.6535  -11.3471
            13  C8y C    30.8782  -17.1229
            14  C8x C    29.6479  -17.8329
            15  C8x C    29.6476  -19.2329
            16  C8x C    30.8599  -19.9332
            17  C8x C    32.0902  -19.2232
            18  C8x C    32.0904  -17.8232
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1
            14    7  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
///
ENTRY       D03833                      Drug
NAME        Indinavir (USAN);
            Indinavir hydrate
FORMULA     C36H47N5O4. H2O
EXACT_MASS  631.3734
MOL_WEIGHT  631.8048
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J05AE02
            Chemical structure group: DG00654
            Product (DG00654): D00897<US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 180683-37-8
            PubChem: 17397919
            LigandBox: D03833
ATOM        46
            1   C8y C    15.6800  -19.3200
            2   C1y C    16.7300  -18.4100
            3   C8y C    14.4200  -18.6200
            4   C8x C    15.6800  -20.7200
            5   C1y C    16.1700  -17.0800
            6   N1b N    17.9200  -19.1100
            7   C1x C    14.7700  -17.2200
            8   C8x C    13.2300  -19.3200
            9   C8x C    14.4200  -21.4200
            10  O1a O    16.8700  -15.8900
            11  C5a C    19.2500  -18.3400
            12  C8x C    13.2300  -20.7200
            13  C1c C    20.4400  -19.0400
            14  O5a O    19.2500  -16.9400
            15  C1b C    20.4400  -20.4400
            16  C1b C    21.6300  -18.3400
            17  C8y C    19.2500  -21.1400
            18  C1c C    22.9600  -19.0400
            19  C8x C    19.2500  -22.5400
            20  C8x C    18.0600  -20.4400
            21  C1b C    24.1500  -18.3400
            22  O1a O    22.9600  -20.4400
            23  C8x C    17.9900  -23.2400
            24  C8x C    16.8000  -21.1400
            25  N1y N    25.3400  -19.0400
            26  C8x C    16.8000  -22.5400
            27  C1y C    26.6000  -18.3400
            28  C1x C    25.3400  -20.4400
            29  C1x C    27.7900  -19.0400
            30  C5a C    26.6000  -16.9400
            31  C1x C    26.6000  -21.1400
            32  N1y N    27.7900  -20.4400
            33  N1b N    27.7900  -16.2400
            34  O5a O    25.3400  -16.2400
            35  C1b C    28.9800  -21.1400
            36  C1d C    28.9800  -16.9400
            37  C8y C    30.2400  -20.4400
            38  C1a C    30.3100  -17.7100
            39  C1a C    28.4200  -17.8500
            40  C1a C    29.6800  -15.8200
            41  C8x C    30.2400  -19.0400
            42  C8x C    31.4300  -21.1400
            43  C8x C    31.4300  -18.3400
            44  N5x N    32.6200  -20.4400
            45  C8x C    32.6200  -19.0400
            46  O0  O    37.1000  -19.1100
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Up
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
///
ENTRY       D03835                      Drug
NAME        Fosamprenavir calcium (USAN);
            Lexiva (TN);
            Telzir (TN)
FORMULA     C25H34N3O9PS. Ca
EXACT_MASS  623.1379
MOL_WEIGHT  623.6689
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J05AE07
            Chemical structure group: DG00656
            Product (DG00656): D02867<JP> D03835<US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Active form of prodrug: Amprenavir [DR:D00894]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 226700-81-8
            PubChem: 17397921
            LigandBox: D03835
            NIKKAJI: J2.113.651D
ATOM        40
            1   Z   Ca   14.7700  -21.1400 #2+
            2   N1c N    22.8900  -17.2200
            3   C1b C    21.7700  -16.5200
            4   S4a S    24.4300  -16.5200
            5   C1c C    20.5800  -17.2200
            6   C8y C    25.8300  -17.2200
            7   C1c C    19.3900  -16.5200
            8   N1b N    18.2700  -17.2200
            9   C7a C    17.0800  -16.5200
            10  O7a O    15.8900  -17.2200
            11  O6a O    17.0800  -15.1900
            12  C1y C    14.7000  -16.5900
            13  C8x C    25.8300  -18.6200
            14  C8x C    27.0200  -19.2500
            15  C8y C    28.1400  -18.6200
            16  C8x C    28.1400  -17.2200
            17  C8x C    27.0200  -16.5200
            18  N1a N    29.4000  -19.3200
            19  O2b O    20.5800  -19.2500
            20  P1b P    19.3900  -20.0200
            21  O1c O    17.8500  -20.7900 #-
            22  O3c O    23.4500  -15.6100
            23  O3c O    25.3400  -15.6100
            24  O1c O    20.0900  -21.2100 #-
            25  O1c O    18.6900  -18.8300
            26  C1x C    14.7000  -15.2600
            27  C1x C    13.4400  -17.0100
            28  C1x C    12.6000  -15.9600
            29  O2x O    13.4400  -14.8400
            30  C1b C    22.8900  -18.6200
            31  C1c C    24.0800  -19.3900
            32  C1a C    25.3400  -18.6900
            33  C1a C    24.0800  -20.7200
            34  C1b C    19.3900  -15.1200
            35  C8y C    20.5800  -14.4200
            36  C8x C    21.8400  -15.1200
            37  C8x C    23.0300  -14.3500
            38  C8x C    23.0300  -12.9500
            39  C8x C    21.7700  -12.2500
            40  C8x C    20.5800  -13.0200
BOND        41
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     9  11 2
            10   12  10 1 #Up
            11    6  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16    6  17 1
            17   15  18 1
            18    5  19 1 #Up
            19   19  20 1
            20   20  21 1
            21    4  22 2
            22    4  23 2
            23   20  24 1
            24   20  25 2
            25   12  26 1
            26   12  27 1
            27   27  28 1
            28   28  29 1
            29   26  29 1
            30    2  30 1
            31   30  31 1
            32   31  32 1
            33   31  33 1
            34    7  34 1 #Up
            35   34  35 1
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   35  40 1
///
ENTRY       D03836                      Drug
NAME        Dimepranol acedoben (USAN)
FORMULA     C9H9NO3. C5H13NO
EXACT_MASS  282.158
MOL_WEIGHT  282.3355
REMARK      Product (mixture): D01995<JP>
EFFICACY    Immunomodulator
DBLINKS     CAS: 61990-51-0
            PubChem: 17397922
            LigandBox: D03836
            NIKKAJI: J310.998D
ATOM        20
            1   C1b C    21.5023  -13.8017
            2   N1c N    22.6533  -14.5709
            3   C1c C    20.2702  -14.4205
            4   C1a C    22.7055  -15.9533
            5   C1a C    19.0499  -13.7958
            6   C1a C    23.9942  -13.8768
            7   O1a O    20.3348  -15.8196
            8   C8y C    13.4112  -14.9570
            9   C6a C    14.6255  -15.6518
            10  C8x C    13.4112  -13.5500
            11  C8x C    12.1967  -15.6577
            12  O6a O    15.8399  -14.9570
            13  O6a O    14.6255  -17.0589
            14  C8x C    12.1967  -12.8435
            15  C8x C    10.9881  -14.9628
            16  C8y C    10.9823  -13.5500
            17  N1b N     9.7621  -12.8494
            18  C5a C     8.5595  -13.5500
            19  C1a C     7.3510  -12.8494
            20  O5a O     8.5615  -14.9798
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     2   6 1
            6     3   7 1
            7     8   9 1
            8     8  10 1
            9     8  11 2
            10    9  12 1
            11    9  13 2
            12   10  14 2
            13   11  15 1
            14   14  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   15  16 2
            19   18  20 2
///
ENTRY       D03837                      Drug
NAME        Fosamprenavir sodium (USAN)
FORMULA     C25H34N3O9PS. 2Na
EXACT_MASS  629.1549
MOL_WEIGHT  629.5705
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: J05AE07
            Chemical structure group: DG00656
            Product (DG00656): D02867<JP> D03835<US>
EFFICACY    Antiviral, HIV protease inhibitor
COMMENT     Active form of prodrug: Amprenavir [DR:D00894]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 226700-80-7
            PubChem: 17397923
            LigandBox: D03837
ATOM        41
            1   Z   Na   17.7733  -24.9426 #+
            2   Z   Na   11.5601  -24.5153 #+
            3   N1c N    18.9700  -21.0000
            4   C1b C    17.8500  -20.3000
            5   S4a S    20.5100  -20.3000
            6   C1c C    16.6600  -21.0000
            7   C8y C    21.9100  -21.0000
            8   C1c C    15.4700  -20.3000
            9   N1b N    14.3500  -21.0000
            10  C7a C    13.1600  -20.3000
            11  O7a O    11.9700  -21.0000
            12  O6a O    13.1600  -18.9700
            13  C1y C    10.7800  -20.3700
            14  C8x C    21.9100  -22.4000
            15  C8x C    23.1000  -23.0300
            16  C8y C    24.2200  -22.4000
            17  C8x C    24.2200  -21.0000
            18  C8x C    23.1000  -20.3000
            19  N1a N    25.4800  -23.1000
            20  O2b O    16.6600  -23.0300
            21  P1b P    15.4700  -23.8000
            22  O1c O    13.9300  -24.5700 #-
            23  O3c O    19.5300  -19.3900
            24  O3c O    21.4200  -19.3900
            25  O1c O    16.1700  -24.9900 #-
            26  O1c O    14.7700  -22.6100
            27  C1x C    10.7800  -19.0400
            28  C1x C     9.5200  -20.7900
            29  C1x C     8.6800  -19.7400
            30  O2x O     9.5200  -18.6200
            31  C1b C    18.9700  -22.4000
            32  C1c C    20.1600  -23.1700
            33  C1a C    21.4200  -22.4700
            34  C1a C    20.1600  -24.5000
            35  C1b C    15.4700  -18.9000
            36  C8y C    16.6600  -18.2000
            37  C8x C    17.9200  -18.9000
            38  C8x C    19.1100  -18.1300
            39  C8x C    19.1100  -16.7300
            40  C8x C    17.8500  -16.0300
            41  C8x C    16.6600  -16.8000
BOND        41
            1     3   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10   13  11 1 #Up
            11    7  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16    7  18 1
            17   16  19 1
            18    6  20 1 #Up
            19   20  21 1
            20   21  22 1
            21    5  23 2
            22    5  24 2
            23   21  25 1
            24   21  26 2
            25   13  27 1
            26   13  28 1
            27   28  29 1
            28   29  30 1
            29   27  30 1
            30    3  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    8  35 1 #Up
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   40  41 2
            41   36  41 1
///
ENTRY       D03838                      Drug
NAME        Dimethadione (USAN/INN)
FORMULA     C5H7NO3
EXACT_MASS  129.0426
MOL_WEIGHT  129.114
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02032  Oxazolidine antiepileptic
EFFICACY    Anticonvulsant
COMMENT     Oxazolidine derivative
DBLINKS     CAS: 695-53-4
            PubChem: 17397924
            LigandBox: D03838
            NIKKAJI: J6.938H
ATOM        9
            1   C1z C    20.6250  -16.2680
            2   C5x C    21.0633  -17.6004
            3   O7x O    21.7646  -15.4441
            4   C1a C    19.6316  -15.2688
            5   C1a C    19.4094  -16.9576
            6   N1x N    22.4599  -17.6004
            7   O5x O    20.2451  -18.7284
            8   C7x C    22.8983  -16.2680
            9   O6a O    24.2248  -15.8415
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 2
            9     6   8 1
///
ENTRY       D03839                      Drug
NAME        Droxinavir hydrochloride (USAN)
FORMULA     C29H51N5O4. HCl
EXACT_MASS  569.3708
MOL_WEIGHT  570.2073
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 155662-50-3
            PubChem: 17397925
            LigandBox: D03839
ATOM        39
            1   N1c N    31.0645  -19.3102
            2   C1b C    32.2540  -18.6105
            3   C1c C    33.5134  -19.3102
            4   C1c C    34.7028  -18.6105
            5   C1b C    34.7028  -17.2112
            6   N1b N    35.8922  -19.3102
            7   C8y C    33.5134  -16.5115
            8   C5a C    37.0816  -18.6105
            9   C8x C    32.2540  -17.2112
            10  C8x C    33.5134  -15.1122
            11  C1c C    38.3410  -19.3102
            12  O5a O    37.0816  -17.2112
            13  C8x C    31.0645  -16.5115
            14  C8x C    32.2540  -14.4125
            15  C8x C    31.0645  -15.1122
            16  O1a O    33.4434  -20.7095
            17  C5a C    29.8676  -18.6200
            18  N1b N    28.6551  -19.3200
            19  O5a O    29.8672  -17.2202
            20  C1d C    27.4240  -18.6090
            21  C1a C    26.2188  -19.3047
            22  C1a C    27.4240  -17.2090
            23  C1a C    26.2116  -17.9090
            24  C1b C    31.0645  -20.7102
            25  C1b C    29.8596  -21.4060
            26  C1c C    29.8596  -22.8060
            27  C1a C    28.6643  -23.4965
            28  C1a C    31.1010  -23.5225
            29  N1b N    39.5512  -18.5844
            30  C1d C    38.3410  -20.7102
            31  C1a C    37.1387  -21.4045
            32  C1a C    39.5720  -21.4208
            33  C1a C    38.3410  -22.2502
            34  C5a C    40.7595  -19.2551
            35  C1b C    41.9477  -18.5419
            36  O5a O    40.7130  -20.6493
            37  N1b N    43.1616  -19.2157
            38  C1a C    44.3671  -18.4921
            39  X   Cl   48.8600  -18.5500
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1 #Down
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   13  15 2
            15   14  15 1
            16    3  16 1 #Down
            17    1  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24    1  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1
            29   11  29 1
            30   11  30 1 #Up
            31   30  31 1
            32   30  32 1
            33   30  33 1
            34   29  34 1
            35   34  35 1
            36   34  36 2
            37   35  37 1
            38   37  38 1
///
ENTRY       D03840                      Drug
NAME        Palinavir (USAN/INN)
FORMULA     C41H52N6O5
EXACT_MASS  708.3999
MOL_WEIGHT  708.8888
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 154612-39-2
            PubChem: 17397926
            ChEBI: 177549
            LigandBox: D03840
            NIKKAJI: J825.315C
ATOM        52
            1   C8x C    21.8763  -17.2540
            2   C8x C    21.8763  -18.6570
            3   C8x C    23.0688  -19.3585
            4   C8y C    24.3315  -18.6570
            5   C8y C    24.3315  -17.2540
            6   C8x C    23.0688  -16.5525
            7   N5x N    25.5240  -19.3585
            8   C8y C    26.7165  -18.6570
            9   C8x C    26.7165  -17.2540
            10  C8x C    25.5240  -16.5525
            11  C5a C    27.9091  -19.3585
            12  N1b N    29.1718  -18.6570
            13  C1c C    30.3643  -19.3585
            14  C5a C    31.5568  -18.6570
            15  N1b N    32.8195  -19.3585
            16  C1c C    34.0121  -18.6570
            17  C1c C    35.2046  -19.3585
            18  C1b C    36.4673  -18.6570
            19  N1y N    37.6598  -19.3585
            20  O5a O    27.9091  -20.7615
            21  C1c C    30.3643  -20.7615
            22  C1a C    31.5568  -21.4630
            23  C1a C    29.1718  -21.4630
            24  O5a O    31.5568  -17.2540
            25  C1b C    34.0121  -17.2540
            26  C8y C    35.2046  -16.5525
            27  O1a O    35.2046  -20.7615
            28  C1x C    37.6598  -20.7615
            29  C1x C    38.8524  -21.4630
            30  C1y C    40.1150  -20.7615
            31  C1x C    40.1150  -19.3585
            32  C1y C    38.8524  -18.6570
            33  O2a O    41.3076  -21.4630
            34  C1b C    42.5001  -20.7615
            35  C8y C    43.6926  -21.4630
            36  C8x C    43.6926  -22.8659
            37  C8x C    44.9553  -23.5674
            38  N5x N    46.1479  -22.8659
            39  C8x C    46.1479  -21.4630
            40  C8x C    44.9553  -20.7615
            41  C5a C    38.8524  -17.2540
            42  C8x C    36.4673  -15.8510
            43  C8x C    36.4673  -14.4480
            44  C8x C    35.2747  -13.7466
            45  C8x C    34.0822  -14.4480
            46  C8x C    34.0822  -15.8510
            47  N1b N    40.0449  -16.5525
            48  O5a O    37.6598  -16.5525
            49  C1d C    41.2374  -17.2540
            50  C1a C    42.4300  -16.5525
            51  C1a C    41.2374  -18.6570
            52  C1a C    42.5001  -17.9555
BOND        56
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   11  20 2
            22   13  21 1 #Down
            23   21  22 1
            24   21  23 1
            25   14  24 2
            26   16  25 1 #Up
            27   25  26 1
            28   17  27 1 #Up
            29   19  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   19  32 1
            35   30  33 1 #Down
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   32  41 1 #Down
            45   26  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   46  26 1
            51   41  47 1
            52   41  48 2
            53   47  49 1
            54   49  50 1
            55   49  51 1
            56   49  52 1
///
ENTRY       D03841            Mixture   Drug
NAME        Nitrous oxide and oxygen;
            Anesoxyn (TN)
COMPONENT   Nitrous oxide [DR:D00102], Oxygen [DR:D00003]
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
REMARK      ATC code: N01AX63
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     PubChem: 17397927
///
ENTRY       D03842                      Drug
NAME        Telinavir (USAN/INN)
FORMULA     C33H44N6O5
EXACT_MASS  604.3373
MOL_WEIGHT  604.7397
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 143224-34-4
            PubChem: 17397928
            ChEBI: 177730
            LigandBox: D03842
            NIKKAJI: J528.181D
ATOM        44
            1   C8x C    21.9100  -17.2200
            2   C8x C    21.9100  -18.6900
            3   C8x C    23.1000  -19.3900
            4   C8y C    24.3600  -18.6900
            5   C8y C    24.3600  -17.2200
            6   C8x C    23.1000  -16.5200
            7   N5x N    25.5500  -19.3900
            8   C8y C    26.7400  -18.6900
            9   C8x C    26.7400  -17.2200
            10  C8x C    25.5500  -16.5200
            11  C5a C    27.9300  -19.3900
            12  N1b N    29.1900  -18.6900
            13  C1c C    30.3800  -19.3900
            14  C5a C    31.5700  -18.6900
            15  N1b N    32.8300  -19.3900
            16  C1c C    34.0200  -18.6900
            17  C1c C    35.2100  -19.3900
            18  C1b C    36.4700  -18.6900
            19  N1c N    37.6600  -19.3900
            20  O5a O    27.9300  -20.7900
            21  O5a O    31.5700  -17.2200
            22  C1b C    34.0200  -17.2200
            23  C8y C    35.2100  -16.5200
            24  O1a O    35.2100  -20.7900
            25  N1b N    40.1100  -19.3900
            26  C5a C    38.8500  -18.6900
            27  C8x C    36.4700  -15.8200
            28  C8x C    36.4700  -14.4200
            29  C8x C    35.2800  -13.7200
            30  C8x C    34.0900  -14.4200
            31  C8x C    34.0900  -15.8200
            32  C1b C    30.3800  -20.7900
            33  C5a C    31.5924  -21.4900
            34  N1a N    32.7879  -20.7996
            35  O5a O    31.5925  -22.8898
            36  O5a O    38.8328  -17.2901
            37  C1b C    37.6600  -21.1400
            38  C1c C    38.8724  -21.8400
            39  C1a C    40.0679  -21.2196
            40  C1a C    38.8725  -23.2398
            41  C1d C    41.3107  -18.6701
            42  C1a C    42.5346  -19.3500
            43  C1a C    41.2878  -17.2901
            44  C1a C    42.5232  -17.9701
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   11  20 2
            22   14  21 2
            23   16  22 1 #Up
            24   22  23 1
            25   17  24 1 #Up
            26   25  26 1
            27   19  26 1
            28   23  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  23 1
            34   13  32 1 #Down
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   26  36 2
            39   19  37 1
            40   37  38 1
            41   38  39 1
            42   38  40 1
            43   25  41 1
            44   41  42 1
            45   41  43 1
            46   41  44 1
///
ENTRY       D03843                      Drug
NAME        Tipranavir disodium (USAN)
FORMULA     C31H31F3N2O5S. 2Na
EXACT_MASS  646.1701
MOL_WEIGHT  646.628
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
REMARK      ATC code: J05AE09
            Chemical structure group: DG00658
            Product (DG00658): D08605<US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 191150-83-1
            PubChem: 17397929
            LigandBox: D03843
ATOM        44
            1   C8x C    28.7000  -21.4900
            2   C8y C    28.7000  -20.0900
            3   N5x N    27.5100  -19.3900
            4   C8x C    26.2500  -20.0900
            5   C8y C    26.2500  -21.4900
            6   C8x C    27.5100  -22.1900
            7   C1d C    25.0600  -22.1900
            8   X   F    23.8000  -22.8900
            9   X   F    24.3600  -21.0000
            10  X   F    25.7600  -23.3800
            11  S4a S    29.8900  -19.3900
            12  N1b N    31.0800  -20.0900 #-
            13  O3c O    30.8700  -18.4100
            14  O3c O    28.9100  -18.4100
            15  C8y C    32.2700  -19.3900
            16  C8x C    33.4600  -20.0900
            17  C8y C    34.7200  -19.3900
            18  C8x C    34.7200  -17.9900
            19  C8x C    33.5300  -17.2900
            20  C8x C    32.2700  -17.9900
            21  C1c C    35.9100  -20.0900
            22  C2y C    37.1700  -19.3900
            23  C7x C    38.3600  -20.0900
            24  O7x O    39.6200  -19.3900
            25  C1z C    39.6200  -17.9900
            26  C1x C    38.3600  -17.2900
            27  C2y C    37.1700  -17.9900
            28  C8y C    42.4200  -15.6100
            29  C8x C    43.8200  -15.6100
            30  C8x C    44.5200  -14.4200
            31  C8x C    43.8200  -13.1600
            32  C8x C    42.4200  -13.1600
            33  C8x C    41.7200  -14.4200
            34  C1b C    41.7200  -16.8000
            35  C1b C    40.3200  -16.8000
            36  C1b C    41.0200  -17.9900
            37  C1b C    41.7200  -19.1800
            38  C1a C    43.1200  -19.1800
            39  O6a O    38.3600  -21.4900
            40  O1a O    35.9800  -17.2900 #-
            41  C1b C    35.9100  -21.4900
            42  C1a C    34.6500  -22.1900
            43  Z   Na   30.9400  -21.7700 #+
            44  Z   Na   35.7700  -15.1200 #+
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 2
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   28  34 1
            37   34  35 1
            38   25  35 1 #Up
            39   25  36 1 #Down
            40   36  37 1
            41   37  38 1
            42   23  39 2
            43   27  40 1
            44   21  41 1 #Down
            45   41  42 1
///
ENTRY       D03844            Mixture   Drug
NAME        Phenytoin, phenobarbital and caffeine and sodium benzoate;
            Hydantol F (TN)
COMPONENT   Phenytoin [DR:D00512], Phenobarbital [DR:D00506], Caffeine and sodium benzoate [DR:D02409]
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: N03AB52
EFFICACY    Antiepileptic
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP2B6 [HSA:1555], CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     PubChem: 17397930
///
ENTRY       D03845                      Drug
NAME        Sezolamide hydrochloride (USAN)
FORMULA     C11H18N2O4S3. HCl
EXACT_MASS  374.0195
MOL_WEIGHT  374.9276
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
INTERACTION  
DBLINKS     CAS: 119271-78-2
            PubChem: 17397931
            LigandBox: D03845
ATOM        21
            1   C8y C    34.6764  -16.2898
            2   C8y C    34.6764  -17.6939
            3   S2x S    35.8699  -15.6579
            4   S2x S    33.4126  -15.8685
            5   C1y C    35.8699  -18.3960
            6   C8x C    33.4126  -18.1152
            7   C1x C    37.0635  -16.2898
            8   O3c O    34.6062  -14.7452
            9   O3c O    36.9933  -14.8154
            10  C8y C    32.5701  -16.9918
            11  C1x C    37.0635  -17.6939
            12  N1b N    35.8699  -19.8002
            13  S4a S    31.1659  -16.9918
            14  C1b C    37.0635  -20.4321
            15  N1a N    31.1659  -18.6067
            16  O3c O    31.1659  -15.6579
            17  O3c O    29.7617  -16.9918
            18  C1c C    37.0635  -21.8363
            19  C1a C    35.8699  -22.5384
            20  C1a C    38.2570  -22.5384
            21  X   Cl   42.2800  -17.9200
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18    6  10 2
            19    7  11 1
            20   18  19 1
            21   18  20 1
///
ENTRY       D03846                      Drug
NAME        Dimethyl fumarate (JAN/USAN);
            Tecfidera (TN)
FORMULA     C6H8O4
EXACT_MASS  144.0423
MOL_WEIGHT  144.1253
REMARK      Therapeutic category: 1190
            ATC code: L04AX07
            Product: D03846<JP/US>
EFFICACY    Immunomodulator
  DISEASE   Multiple sclerosis [DS:H01490]
TARGET      KEAP1 [HSA:9817] [KO:K10456]
INTERACTION  
DBLINKS     CAS: 624-49-7
            PubChem: 17397932
            ChEBI: 76004
            PDB-CCD: EOU
            LigandBox: D03846
            NIKKAJI: J45.019G
ATOM        10
            1   C7a C    19.9506  -16.6590
            2   C2b C    21.1616  -17.3610
            3   O7a O    18.7397  -17.3610
            4   O6a O    19.9506  -15.2609
            5   C2b C    22.3784  -16.6590
            6   C7a C    23.5894  -17.3610
            7   O7a O    24.8003  -16.6590
            8   O6a O    23.5894  -18.7591
            9   C1a C    25.9991  -17.3484
            10  C1a C    17.5409  -16.6716
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     3  10 1
///
ENTRY       D03847                      Drug
NAME        Dimoxamine hydrochloride (USAN)
FORMULA     C13H21NO2. HCl
EXACT_MASS  259.1339
MOL_WEIGHT  259.7723
EFFICACY    Hallucinogen
COMMENT     Memory adjuvant
DBLINKS     CAS: 52663-86-2
            PubChem: 17397933
            LigandBox: D03847
            NIKKAJI: J244.393G
ATOM        17
            1   C8y C    32.2500  -18.2610
            2   C8y C    33.4770  -18.9388
            3   C1b C    32.2500  -16.8703
            4   C8x C    31.0638  -18.9916
            5   C8x C    33.4421  -20.3355
            6   O2a O    34.6692  -18.2670
            7   C1c C    33.4653  -16.1750
            8   C8y C    31.0929  -20.3940
            9   C8y C    32.3142  -21.0601
            10  C1a C    35.8845  -18.9682
            11  C1b C    34.6749  -16.8763
            12  O2a O    29.8309  -21.0601
            13  C1a C    28.6155  -20.3646
            14  C1a C    32.3450  -22.4379
            15  C1a C    35.9087  -16.1672
            16  N1a N    33.4688  -14.7499
            17  X   Cl   39.3963  -18.8980
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13    8   9 2
            14    9  14 1
            15   11  15 1
            16    7  16 1 #Down
///
ENTRY       D03848                      Drug
NAME        Dinsed (USAN/INN)
FORMULA     C14H14N4O8S2
EXACT_MASS  430.0253
MOL_WEIGHT  430.413
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 96-62-8
            PubChem: 17397934
            ChEBI: 177610
            LigandBox: D03848
            NIKKAJI: J4.721J
ATOM        28
            1   C8x C    25.6241  -18.0585
            2   C8x C    24.4536  -18.7356
            3   C8y C    25.6185  -16.7099
            4   C8x C    23.2772  -18.0585
            5   C8x C    24.4478  -16.0327
            6   S4a S    26.7890  -16.0327
            7   C8y C    23.2772  -16.7099
            8   N1b N    28.1376  -15.1376
            9   O3c O    27.5006  -17.1862
            10  O3c O    26.0890  -14.7303
            11  N2b N    22.1123  -16.0271 #+
            12  O3a O    20.9360  -16.7099
            13  O3a O    22.1123  -14.6786 #-
            14  C1b C    29.3535  -15.7421
            15  C1b C    30.4893  -14.9887
            16  N1b N    31.7556  -15.6184
            17  S4a S    32.9025  -14.8575
            18  C8y C    34.0946  -14.1692
            19  O3c O    32.1912  -13.7088
            20  O3c O    33.6404  -16.0492
            21  C8x C    35.2967  -14.8632
            22  C8y C    36.4889  -14.1749
            23  C8x C    36.4888  -12.7984
            24  C8x C    35.2866  -12.1044
            25  C8x C    34.0945  -12.7927
            26  N2b N    37.6995  -14.8739 #+
            27  O3a O    37.6995  -16.2460
            28  O3a O    39.2297  -13.8727 #-
BOND        29
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13    5   7 2
            14    8  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   17  20 2
            21   18  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   18  25 1
            27   22  26 1
            28   26  27 2
            29   26  28 1
///
ENTRY       D03849                      Drug
NAME        Diohippuric acid I 125 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17397935
///
ENTRY       D03850                      Drug
NAME        Diotyrosine I 125 (USAN)
FORMULA     C9H9I2NO3
EXACT_MASS  428.8675
MOL_WEIGHT  432.9816
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17397936
            LigandBox: D03850
ATOM        15
            1   C8y C    22.4123  -16.3190
            2   C8x C    22.4123  -17.7197
            3   C8x C    23.6730  -15.6186
            4   C1b C    21.2216  -15.6186
            5   C8y C    23.6730  -18.4201
            6   C8y C    24.8636  -16.3190
            7   C1c C    20.0310  -16.3190
            8   C8y C    24.8636  -17.7197
            9   X   I    23.6730  -19.8209
            10  X   I    26.0543  -15.6186
            11  C6a C    18.7703  -15.6186
            12  N1a N    20.0310  -17.7197
            13  O1a O    26.0543  -18.4201
            14  O6a O    17.5796  -16.3190
            15  O6a O    18.7703  -14.2178
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1
///
ENTRY       D03851                      Drug
NAME        Dioxadrol hydrochloride (USAN)
FORMULA     C20H23NO2. HCl
EXACT_MASS  345.1496
MOL_WEIGHT  345.8631
EFFICACY    Antidepressant
DBLINKS     CAS: 3666-69-1
            PubChem: 17397937
            LigandBox: D03851
ATOM        24
            1   C8x C    30.9723  -17.1192
            2   C8x C    30.9723  -18.5216
            3   C8x C    29.7803  -19.2228
            4   C8x C    28.5181  -18.5216
            5   C8y C    28.5181  -17.1192
            6   C8x C    29.7803  -16.4180
            7   C8x C    26.1341  -18.5216
            8   C8y C    26.1341  -17.1192
            9   C1z C    27.3261  -16.4180
            10  C8x C    24.8719  -19.2228
            11  C8x C    23.6799  -18.5216
            12  C8x C    23.6799  -17.1192
            13  C8x C    24.8719  -16.4180
            14  O2x O    26.2042  -15.5765
            15  C1x C    26.6249  -14.2443
            16  C1y C    28.0273  -14.2443
            17  O2x O    28.4480  -15.5765
            18  C1y C    28.8687  -13.1223
            19  C1x C    30.2711  -13.1223
            20  N1x N    28.1675  -11.9303
            21  C1x C    28.8687  -10.7383
            22  C1x C    30.2711  -10.7383
            23  C1x C    30.9723  -11.9303
            24  X   Cl   32.7954  -15.5064
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
///
ENTRY       D03852            Mixture   Drug
NAME        Droperidol and fentanyl citrate;
            Innovar (TN)
FORMULA     C22H28N2O. C6H8O7. C22H22FN3O2
EXACT_MASS  907.4168
MOL_WEIGHT  908.0214
COMPONENT   Droperidol [DR:D00308], Fentanyl citrate [DR:D01399]
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N01AH51
EFFICACY    Anesthetic (intravenous)
COMMENT     neuroleptanalgesia
            Fentanyl is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 8067-59-2
            PubChem: 47205893
            LigandBox: D03852
ATOM        66
            1   N4y N    34.5158  -10.6492
            2   C8y C    35.8311  -11.0790
            3   C2y C    33.3222  -11.3512
            4   C8y C    34.5137   -9.2374
            5   C8y C    36.7019   -9.9314
            6   C8x C    36.4555  -12.3562
            7   C1x C    33.3222  -12.7555
            8   C2x C    32.0584  -10.6492
            9   N4x N    35.8821   -8.8153
            10  O5x O    33.3733   -8.4363
            11  C8x C    38.0647  -10.1452
            12  C8x C    37.8182  -12.5699
            13  C1x C    32.0584  -13.4576
            14  C1x C    30.8648  -11.3512
            15  C8x C    38.6192  -11.4295
            16  N1y N    30.8648  -12.7555
            17  C1b C    29.6712  -13.4576
            18  C1b C    28.4074  -12.7555
            19  C1b C    27.2138  -13.4576
            20  C5a C    26.0201  -12.7555
            21  C8y C    24.7562  -13.4576
            22  O5a O    26.0201  -11.3512
            23  C8x C    23.5627  -12.7555
            24  C8x C    24.7562  -14.8619
            25  C8x C    22.3691  -13.4576
            26  C8x C    23.5627  -15.5640
            27  C8y C    22.3691  -14.8619
            28  X   F    21.1755  -15.5640
            29  C8x C    18.9750  -21.2095
            30  C8x C    18.9750  -22.6137
            31  C8x C    20.1911  -23.3159
            32  C8x C    21.4073  -22.6137
            33  C8y C    21.4073  -21.2095
            34  C8x C    20.1911  -20.5073
            35  C1b C    22.6420  -20.4963
            36  C1b C    23.8509  -21.1941
            37  N1y N    25.0367  -20.5092
            38  C1x C    26.2344  -21.2007
            39  C1x C    27.4505  -20.4985
            40  C1y C    27.4505  -19.0942
            41  C1x C    26.2529  -18.4029
            42  C1x C    25.0367  -19.1050
            43  N1c N    28.6777  -18.3855
            44  C8y C    29.8904  -19.0856
            45  C8x C    29.8909  -20.5069
            46  C8x C    31.1072  -21.2087
            47  C8x C    32.3230  -20.5061
            48  C8x C    32.3225  -19.0848
            49  C8x C    31.1063  -18.3830
            50  C5a C    28.6775  -16.9968
            51  C1b C    27.4512  -16.2891
            52  O5a O    29.8835  -16.3002
            53  C1a C    26.2475  -16.9845
            54  C1d C    37.9470  -19.4909
            55  C1b C    36.6894  -20.1895
            56  C1b C    39.1348  -20.1895
            57  C6a C    38.5758  -18.3031
            58  O1a O    37.2484  -18.3031
            59  C6a C    35.5017  -19.4909
            60  C6a C    39.1348  -21.5870
            61  O6a O    37.8772  -17.1154
            62  O6a O    39.9732  -18.3031
            63  O6a O    34.3139  -20.1895
            64  O6a O    35.5017  -18.0935
            65  O6a O    40.3225  -22.2857
            66  O6a O    37.8772  -22.2857
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28    5   9 1
            29   12  15 1
            30   14  16 1
            31   26  27 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   33  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   37  42 1
            47   40  43 1
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   48  49 2
            54   44  49 1
            55   43  50 1
            56   50  51 1
            57   50  52 2
            58   51  53 1
            59   54  55 1
            60   54  56 1
            61   54  57 1
            62   54  58 1
            63   55  59 1
            64   56  60 1
            65   57  61 1
            66   57  62 2
            67   59  63 1
            68   59  64 2
            69   60  65 1
            70   60  66 2
BRACKET     1    18.3400  -23.5200   18.3400  -16.0300
            1    41.4400  -16.0300   41.4400  -23.5200
            1  1 #GEN
///
ENTRY       D03853                      Drug
NAME        Dioxybenzone (USP/INN)
FORMULA     C14H12O4
EXACT_MASS  244.0736
MOL_WEIGHT  244.2427
REMARK      Same as: C14283
EFFICACY    Ultraviolet screen
COMMENT     Component of Solaquin forte (TN)
DBLINKS     CAS: 131-53-3
            PubChem: 17397938
            ChEBI: 34208
            LigandBox: D03853
            NIKKAJI: J5.560C
ATOM        18
            1   C8x C    38.9200  -18.6200
            2   C8x C    38.9200  -20.0200
            3   C8y C    37.7300  -17.9900
            4   C8x C    37.7300  -20.7200
            5   C8x C    32.9000  -20.7200
            6   C8y C    34.0900  -20.0200
            7   C8x C    31.6400  -18.6200
            8   C8y C    31.6400  -20.0200
            9   C8y C    36.4700  -18.6200
            10  C8y C    34.0900  -18.6200
            11  C8x C    36.4700  -20.0200
            12  C8x C    32.9000  -17.9900
            13  C5a C    35.2800  -17.9900
            14  O5a O    35.2800  -16.5900
            15  O2a O    30.4500  -20.7200
            16  O1a O    37.7300  -16.5900
            17  O1a O    35.2800  -20.7200
            18  C1a C    29.1900  -20.0200
BOND        19
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   9 2
            5     4  11 2
            6     5   6 2
            7     5   8 1
            8     6  10 1
            9     7   8 2
            10    7  12 1
            11    8  15 1
            12    9  11 1
            13    9  13 1
            14   10  12 2
            15   10  13 1
            16   13  14 2
            17    3  16 1
            18    6  17 1
            19   15  18 1
///
ENTRY       D03854                      Drug
NAME        Diphenhydramine citrate (USP)
FORMULA     C17H21NO. C6H8O7
EXACT_MASS  447.1893
MOL_WEIGHT  447.4783
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA32 R06AA02
            Chemical structure group: DG00390
            Product (DG00390): D00300<JP> D00669<JP/US> D03360<JP> D00520<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Component of Advil PM (TN)
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 88637-37-0
            PubChem: 17397939
            LigandBox: D03854
            NIKKAJI: J349.769K
ATOM        32
            1   C1d C    36.2422  -15.4018
            2   C1b C    35.0410  -16.0923
            3   C1b C    37.4434  -16.0864
            4   C6a C    36.9267  -14.1946
            5   O1a O    35.5399  -14.1946
            6   C6a C    33.8455  -15.4075
            7   C6a C    37.4317  -17.4735
            8   O6a O    36.2248  -12.9878
            9   O6a O    38.3196  -14.1946
            10  O6a O    32.6444  -16.1040
            11  O6a O    33.9027  -14.0206
            12  O6a O    38.6332  -18.1697
            13  O6a O    36.2248  -18.1638
            14  C1c C    24.5247  -16.5156
            15  C8y C    23.3139  -17.2199
            16  C8y C    25.7415  -17.2199
            17  O2a O    24.5306  -15.1184
            18  C8x C    23.3139  -18.6230
            19  C8x C    22.1030  -16.5156
            20  C8x C    25.7358  -18.6230
            21  C8x C    26.9465  -16.5156
            22  C1b C    25.7415  -14.4140
            23  C8x C    22.1030  -19.3156
            24  C8x C    20.8862  -17.2199
            25  C8x C    26.9465  -19.3156
            26  C8x C    28.1632  -17.2199
            27  C8x C    20.8862  -18.6230
            28  C8x C    28.1573  -18.6230
            29  C1b C    26.9774  -15.1250
            30  N1c N    28.1739  -14.4316
            31  C1a C    29.3632  -15.1157
            32  C1a C    28.1717  -13.0227
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   18  23 2
            14   19  24 1
            15   20  25 1
            16   21  26 2
            17   23  27 1
            18   25  28 2
            19   24  27 2
            20   26  28 1
            21   14  15 1
            22   14  16 1
            23   14  17 1
            24   15  18 1
            25   15  19 2
            26   16  20 2
            27   16  21 1
            28   17  22 1
            29   22  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1
///
ENTRY       D03855            Mixture   Drug
NAME        Pethidine hydrochloride and levallorphan tartrate;
            Pethilorfan (TN)
COMPONENT   Pethidine hydrochloride [DR:D01383], Levallorphan tartrate [DR:D02238]
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 8219
            ATC code: N02AB52
            Product: D03855<JP>
EFFICACY    Analgesic
INTERACTION  
DBLINKS     CAS: 8056-47-1
            PubChem: 17397940
///
ENTRY       D03856                      Drug
NAME        Diohippuric acid I 131 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 17397941
///
ENTRY       D03857                      Drug
NAME        Diotyrosine I 131 (USAN)
FORMULA     C9H9I2NO3
EXACT_MASS  440.8705
MOL_WEIGHT  432.9816
EFFICACY    Radioactive agent
DBLINKS     CAS: 14679-68-6
            PubChem: 17397942
            LigandBox: D03857
            NIKKAJI: J8.513H
ATOM        15
            1   C8y C    22.4123  -16.3190
            2   C8x C    22.4123  -17.7197
            3   C8x C    23.6730  -15.6186
            4   C1b C    21.2216  -15.6186
            5   C8y C    23.6730  -18.4201
            6   C8y C    24.8636  -16.3190
            7   C1c C    20.0310  -16.3190
            8   C8y C    24.8636  -17.7197
            9   X   I    23.6730  -19.8209
            10  X   I    26.0543  -15.6186
            11  C6a C    18.7703  -15.6186
            12  N1a N    20.0310  -17.7197
            13  O1a O    26.0543  -18.4201
            14  O6a O    17.5796  -16.3190
            15  O6a O    18.7703  -14.2178
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1
///
ENTRY       D03858                      Drug
NAME        Diphenidol (USAN/INN)
FORMULA     C21H27NO
EXACT_MASS  309.2093
MOL_WEIGHT  309.4452
REMARK      Same as: C06961
            Chemical structure group: DG02880
            Product (DG02880): D01318<JP>
EFFICACY    Anti-emetic
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 972-02-1
            PubChem: 17397943
            ChEBI: 4638
            LigandBox: D03858
            NIKKAJI: J7.202H
ATOM        23
            1   C1d C    28.9397  -16.1084
            2   C8y C    27.7337  -16.8050
            3   C8y C    30.1574  -16.8050
            4   C1b C    28.8755  -14.7151
            5   O1a O    27.5756  -15.2536
            6   C8x C    27.7337  -18.1984
            7   C8x C    26.5336  -16.1084
            8   C8x C    30.1457  -18.1984
            9   C8x C    31.3575  -16.1084
            10  C1b C    30.0874  -14.0184
            11  C8x C    26.5336  -18.8952
            12  C8x C    25.3276  -16.8050
            13  C8x C    31.3518  -18.8952
            14  C8x C    32.5637  -16.8050
            15  C8x C    25.3276  -18.1984
            16  C8x C    32.5578  -18.1984
            17  C1b C    31.2762  -14.7065
            18  N1y N    32.4664  -14.0210
            19  C1x C    33.6566  -14.7099
            20  C1x C    34.8709  -14.0106
            21  C1x C    34.8724  -12.6093
            22  C1x C    33.6822  -11.9203
            23  C1x C    32.4679  -12.6197
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   13  16 2
            16   12  15 2
            17   14  16 1
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
///
ENTRY       D03859                      Drug
NAME        Diphenidol pamoate (USAN)
FORMULA     (C21H27NO)2. C23H16O6
EXACT_MASS  1006.5132
MOL_WEIGHT  1007.2599
REMARK      Chemical structure group: DG02880
            Product (DG02880): D01318<JP>
EFFICACY    Anti-emetic
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 26363-46-2
            PubChem: 17397944
            LigandBox: D03859
ATOM        75
            1   C1d C     6.5919  -10.0047
            2   C8y C     5.3901  -10.6988
            3   C8y C     7.8052  -10.6988
            4   C1b C     6.5977   -8.6163
            5   O1a O     5.2325   -9.1529
            6   C8x C     5.3901  -12.0872
            7   C8x C     4.1941  -10.0047
            8   C8x C     7.8635  -12.0872
            9   C8x C     9.0011  -10.0047
            10  C1b C     7.8052   -7.9221
            11  C8x C     4.1941  -12.7815
            12  C8x C     2.9925  -10.6988
            13  C8x C     8.9954  -12.7815
            14  C8x C    10.2730  -10.6988
            15  C1b C     7.8052   -6.5337
            16  C8x C     2.9925  -12.0872
            17  C8x C    10.2668  -12.0872
            18  N1y N     9.0071   -5.8453
            19  C1x C    10.2030   -6.5394
            20  C1x C     9.0011   -4.4570
            21  C1x C    11.4045   -5.8453
            22  C1x C    10.2086   -3.7626
            23  C1x C    11.4045   -4.4570
            24  C8x C    13.6079   -9.5274
            25  C8x C    13.6079  -10.9072
            26  C8x C    14.8027  -11.5970
            27  C8x C    15.9977  -10.9072
            28  C8y C    15.9977   -9.5274
            29  C8y C    14.8027   -8.8376
            30  C8y C    17.1925   -8.8376
            31  C8y C    17.1925   -7.4578
            32  C8y C    15.9977   -6.7680
            33  C8x C    14.8027   -7.4578
            34  C1b C    19.0793   -9.6666
            35  C8y C    20.6724   -8.8476
            36  C8y C    21.8420   -9.5229
            37  C8y C    23.0369   -8.8329
            38  C8x C    23.0369   -7.4532
            39  C8y C    21.8672   -6.7780
            40  C8y C    20.6723   -7.4679
            41  C8x C    21.8420  -10.9026
            42  C8x C    23.0370  -11.5924
            43  C8x C    24.2318  -10.9025
            44  C8x C    24.2318   -9.5228
            45  C6a C    15.9977   -5.3884
            46  O6a O    17.2111   -4.6877
            47  O6a O    14.8214   -4.7092
            48  C6a C    21.8670   -5.3883
            49  O6a O    20.6865   -4.7069
            50  O6a O    23.0762   -4.6899
            51  O1a O    18.3894   -6.7668
            52  O1a O    19.4522   -6.7634
            53  C1d C     6.5919  -10.0047
            54  C8y C     5.3901  -10.6988
            55  C8x C     5.3901  -12.0872
            56  C8x C     4.1941  -12.7815
            57  C8x C     2.9925  -12.0872
            58  C8x C     2.9925  -10.6988
            59  C8x C     4.1941  -10.0047
            60  C8y C     7.8052  -10.6988
            61  C8x C     7.8635  -12.0872
            62  C8x C     8.9954  -12.7815
            63  C8x C    10.2668  -12.0872
            64  C8x C    10.2730  -10.6988
            65  C8x C     9.0011  -10.0047
            66  C1b C     6.5977   -8.6163
            67  C1b C     7.8052   -7.9221
            68  C1b C     7.8052   -6.5337
            69  N1y N     9.0071   -5.8453
            70  C1x C    10.2030   -6.5394
            71  C1x C    11.4045   -5.8453
            72  C1x C    11.4045   -4.4570
            73  C1x C    10.2086   -3.7626
            74  C1x C     9.0011   -4.4570
            75  O1a O     5.2325   -9.1529
BOND        82
            1    24  25 2
            2    25  26 1
            3    26  27 2
            4    27  28 1
            5    28  29 2
            6    24  29 1
            7    28  30 1
            8    30  31 2
            9    31  32 1
            10   32  33 2
            11   29  33 1
            12   30  34 1
            13   34  35 1
            14   35  36 1
            15   36  37 2
            16   37  38 1
            17   38  39 2
            18   39  40 1
            19   35  40 2
            20   36  41 1
            21   41  42 2
            22   42  43 1
            23   43  44 2
            24   37  44 1
            25   32  45 1
            26   45  46 2
            27   45  47 1
            28   39  48 1
            29   48  49 2
            30   48  50 1
            31   31  51 1
            32   40  52 1
            33    1   2 1
            34    1   3 1
            35    1   4 1
            36    1   5 1
            37    2   6 1
            38    2   7 2
            39    3   8 2
            40    3   9 1
            41    4  10 1
            42    6  11 2
            43    7  12 1
            44    8  13 1
            45    9  14 2
            46   10  15 1
            47   11  16 1
            48   13  17 2
            49   15  18 1
            50   18  19 1
            51   18  20 1
            52   19  21 1
            53   20  22 1
            54   21  23 1
            55   12  16 2
            56   14  17 1
            57   22  23 1
            58   53  54 1
            59   53  60 1
            60   53  66 1
            61   53  75 1
            62   54  55 1
            63   54  59 2
            64   60  61 2
            65   60  65 1
            66   66  67 1
            67   55  56 2
            68   59  58 1
            69   61  62 1
            70   65  64 2
            71   67  68 1
            72   56  57 1
            73   62  63 2
            74   68  69 1
            75   69  70 1
            76   69  74 1
            77   70  71 1
            78   74  73 1
            79   71  72 1
            80   58  57 2
            81   64  63 1
            82   73  72 1
BRACKET     1     2.1000  -13.4400    2.1000   -2.3100
            1    12.1100   -2.3100   12.1100  -13.4400
            1  2
  ORIGINAL  1    1   2   6  11  16  12   7   3   8  13  17  14   9   4  10  15
            1   18  19  21  23  22  20   5
  REPEAT    1   53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68
            1   69  70  71  72  73  74  75
///
ENTRY       D03860                      Drug
NAME        Diphenoxylate hydrochloride (USP)
FORMULA     C30H32N2O2. HCl
EXACT_MASS  488.2231
MOL_WEIGHT  489.0482
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      ATC code: A07DA01
            Chemical structure group: DG00090
            Product (mixture): D00301<US>
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
COMMENT     Component of Colonaid (TN)
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 3810-80-8
            PubChem: 17397945
            ChEBI: 59784
            LigandBox: D03860
            NIKKAJI: J281.217G
ATOM        35
            1   C8x C     4.2700  -21.9800
            2   C8x C     4.2700  -23.3800
            3   C8x C     5.4824  -24.0800
            4   C8x C     6.6949  -23.3800
            5   C8y C     6.6949  -21.9800
            6   C8x C     5.4824  -21.2800
            7   C8x C     9.1197  -23.3800
            8   C8y C     9.1197  -21.9800
            9   C1d C     7.9073  -21.2800
            10  C8x C    10.3322  -24.0800
            11  C8x C    11.5446  -23.3800
            12  C8x C    11.5446  -21.9800
            13  C8x C    10.3322  -21.2800
            14  C1b C     7.9073  -19.8800
            15  C1b C     9.1197  -19.1800
            16  C3b C     6.6949  -20.5800
            17  N3a N     5.4824  -19.8800
            18  N1y N     9.1197  -17.7800
            19  C1x C    10.3173  -17.0885
            20  C1x C    10.3172  -15.6885
            21  C1z C     9.1047  -14.9886
            22  C1x C     7.9071  -15.6801
            23  C1x C     7.9072  -17.0801
            24  C7a C     9.1046  -13.5800
            25  O6a O     7.8887  -12.8781
            26  O7a O    10.3135  -12.8819
            27  C8y C     6.8422  -13.7286
            28  C8x C     6.8422  -12.3286
            29  C8x C     5.6298  -11.6286
            30  C8x C     4.4174  -12.3286
            31  C8x C     4.4174  -13.7286
            32  C8x C     5.6298  -14.4286
            33  C1b C    11.5074  -13.5713
            34  C1a C    12.6955  -12.8853
            35  X   Cl   12.7400  -19.2500
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   15  14 1
            17    9  16 1
            18   16  17 3
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 2
            28   24  26 1
            29   21  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   26  33 1
            37   33  34 1
///
ENTRY       D03861                      Drug
NAME        Diphtheria toxin for schick test
EFFICACY    Diagnostic aid (dermal reactivity indicator)
DBLINKS     PubChem: 17397946
///
ENTRY       D03862                      Drug
NAME        Dipyrithione (USAN/INN)
FORMULA     C10H8N2O2S2
EXACT_MASS  252.0027
MOL_WEIGHT  252.3127
EFFICACY    Antibacterial, Antifungal
DBLINKS     CAS: 3696-28-4
            PubChem: 17397947
            LigandBox: D03862
            NIKKAJI: J8.218J
ATOM        16
            1   C8x C     9.5900  -15.1900
            2   C8x C     9.5900  -16.5900
            3   C8x C    10.8024  -17.2900
            4   C8x C    12.0149  -16.5900
            5   C8y C    12.0149  -15.1900
            6   N5y N    10.8024  -14.4900 #+
            7   S3a S    13.2460  -14.4790
            8   S3a S    14.4512  -15.1747
            9   C8y C    15.6335  -14.4919
            10  C8x C    16.8275  -15.1812
            11  C8x C    18.0399  -14.4812
            12  C8x C    18.0399  -13.0812
            13  C8x C    16.8460  -12.3919
            14  N5y N    15.6335  -13.0919 #+
            15  O3a O    10.8024  -13.0902 #-
            16  O3a O    14.4027  -12.3811 #-
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    6  15 1
            17   14  16 1
///
ENTRY       D03863            Mixture   Drug
NAME        Opium alkaloids and atropine (JP18);
            Opium alkaloids hydrochloride and atropine sulfate hydrate;
            Opiato (TN)
COMPONENT   Opium alkaloids hydrochlorides [DR:D03445], Atropine sulfate [DR:D02069]
CLASS       Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic, Antitussive, Narcotic
COMMENT     Injection
            Opium alkaloid
INTERACTION  
DBLINKS     PubChem: 17397948
///
ENTRY       D03864                      Drug
NAME        Diquafosol tetrasodium (USAN);
            Diquafosol sodium (JAN);
            Ins 365
FORMULA     C18H22N4Na4O23P4
EXACT_MASS  969.8807
MOL_WEIGHT  970.1935
REMARK      Therapeutic category: 1319
            Product: D03864<JP>
EFFICACY    Corneal protection, P2Y2 receptor agonist
COMMENT     Enhancement of mucosal hydration in the treatment of chronic dry eye
TARGET      P2RY2 [HSA:5029] [KO:K04269]
DBLINKS     CAS: 211427-08-6
            PubChem: 17397949
            LigandBox: D03864
            NIKKAJI: J1.637.670A
ATOM        53
            1   C1y C    19.3913  -14.7717
            2   N4y N    18.0596  -14.3363
            3   O2x O    20.4880  -13.9708
            4   C1y C    19.8091  -16.1468
            5   C8y C    16.8521  -15.0521
            6   C8x C    18.0316  -12.9301
            7   C1y C    21.6282  -14.8063
            8   C1y C    21.2104  -16.1468
            9   O1a O    18.9822  -17.2695
            10  N4x N    15.6197  -14.3628
            11  O5x O    16.8673  -16.4466
            12  C8x C    16.8161  -12.2442
            13  C1b C    22.9599  -14.3711
            14  O1a O    22.0373  -17.2695
            15  C8y C    15.5977  -12.9582
            16  O2b O    23.9522  -15.3459
            17  O5x O    14.3705  -12.2878
            18  P1b P    25.9136  -15.3548
            19  O2c O    27.3062  -15.3633
            20  O1c O    25.9048  -16.7561 #-
            21  O1c O    25.9048  -13.9622
            22  C1b C    28.8668  -14.1334
            23  C1y C    30.0827  -14.7847
            24  C1y C    30.5371  -16.1000
            25  C1y C    31.9246  -16.0764
            26  C1y C    32.3309  -14.7496
            27  O2x O    31.1946  -13.9531
            28  N4y N    33.6565  -14.2938
            29  O1a O    29.7289  -17.2550
            30  O1a O    32.7764  -17.2075
            31  C8x C    33.6565  -12.8938
            32  C8y C    34.8690  -14.9938
            33  N4x N    36.0814  -14.2938
            34  C8y C    36.0814  -12.8938
            35  C8x C    34.8690  -12.1938
            36  O5x O    37.2758  -12.2037
            37  O5x O    34.8689  -16.3800
            38  Z   Na   25.6901  -17.7801 #+
            39  P1b P    25.9136  -15.3548
            40  O2c O    27.3062  -15.3633
            41  O1c O    25.9048  -16.7561 #-
            42  O1c O    25.9048  -13.9622
            43  Z   Na   25.6901  -17.7801 #+
            44  P1b P    25.9136  -15.3548
            45  O2c O    27.3062  -15.3633
            46  O1c O    25.9048  -16.7561 #-
            47  O1c O    25.9048  -13.9622
            48  Z   Na   25.6901  -17.7801 #+
            49  P1b P    25.9136  -15.3548
            50  O2b O    27.3062  -15.3633
            51  O1c O    25.9048  -16.7561 #-
            52  O1c O    25.9048  -13.9622
            53  Z   Na   25.6901  -17.7801 #+
BOND        52
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
            19   23  22 1 #Up
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   23  27 1
            25   26  28 1 #Up
            26   24  29 1 #Down
            27   25  30 1 #Down
            28   28  31 1
            29   28  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   31  35 2
            34   34  36 2
            35   32  37 2
            36   16  18 1
            37   18  19 1
            38   18  20 1
            39   18  21 2
            40   19  39 1
            41   39  40 1
            42   39  41 1
            43   39  42 2
            44   40  44 1
            45   44  45 1
            46   44  46 1
            47   44  47 2
            48   45  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  22 1
BRACKET     1    25.1300  -18.4100   25.1300  -13.3000
            1    27.7900  -13.3000   27.7900  -18.4100
            1  4
  ORIGINAL  1   18  19  20  21  38
  REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
///
ENTRY       D03865                      Drug
NAME        Dirithromycin (USP/INN);
            Dynabac (TN)
  ABBR      DTM
FORMULA     C42H78N2O14
EXACT_MASS  834.5453
MOL_WEIGHT  835.0737
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
REMARK      ATC code: J01FA13
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 62013-04-1
            PubChem: 47205894
            ChEBI: 474014
            PDB-CCD: DI0
            LigandBox: D03865
            NIKKAJI: J227.996G
ATOM        58
            1   C1y C    29.9600  -27.4400
            2   O7x O    29.9600  -26.0400
            3   C1a C    31.1500  -25.3400
            4   C1y C    32.4100  -26.0400
            5   C1y C    32.4100  -27.4400
            6   C1z C    31.1500  -28.1400
            7   C1y C    33.6000  -25.3400
            8   N1x N    34.7200  -26.0400
            9   C1y C    34.7200  -27.4400
            10  O2x O    33.6000  -28.1400
            11  C1b C    28.7700  -28.1400
            12  C1a C    27.5800  -27.4400
            13  O6a O    27.5800  -26.0400
            14  C7x C    28.7700  -25.3400
            15  C1a C    32.1300  -29.1200
            16  O1a O    30.1700  -29.1200
            17  O2a O    37.1700  -27.4400
            18  C1b C    35.9800  -28.1400
            19  C1b C    39.5500  -27.4400
            20  C1b C    38.3600  -28.1400
            21  C1a C    41.9300  -27.4400
            22  O2a O    40.7400  -28.1400
            23  C1y C    28.7700  -24.0100
            24  C1y C    29.9600  -23.3100
            25  C1x C    32.4100  -23.3100
            26  C1y C    33.6000  -24.0100
            27  C1a C    34.7200  -23.3100
            28  C1z C    32.4100  -21.9100
            29  C1a C    33.6000  -21.2100
            30  C1y C    29.9600  -21.9100
            31  C1y C    31.1500  -21.2100
            32  C1a C    27.6500  -23.3100
            33  O2a O    27.8600  -22.1900
            34  C1y C    26.6000  -21.4900
            35  C1x C    25.4100  -22.1900
            36  C1z C    24.1500  -21.4900
            37  C1y C    24.1500  -20.0900
            38  C1y C    25.4100  -19.3900
            39  O2x O    26.6000  -20.0900
            40  C1a C    25.4100  -18.0600
            41  O2a O    22.9600  -22.1900
            42  C1a C    24.1500  -23.0300
            43  O1a O    22.9600  -19.3900
            44  C1a C    21.8400  -21.4900
            45  C1a C    28.7700  -21.2100
            46  O1a O    33.6700  -22.4000
            47  O2a O    31.1500  -19.8100
            48  C1y C    31.1500  -18.4100
            49  O2x O    32.3624  -17.7100
            50  C1y C    32.3624  -16.3100
            51  C1x C    31.1500  -15.6100
            52  C1y C    29.9376  -16.3100
            53  C1y C    29.9376  -17.7100
            54  C1a C    33.5579  -15.6196
            55  N1c N    28.7421  -15.6196
            56  O1a O    28.7421  -18.4004
            57  C1a C    27.5547  -16.3051
            58  C1a C    28.7420  -14.2103
BOND        61
            1     1   2 1
            2     4   3 1 #Up
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 1 #Down
            8     8   9 1
            9     9  10 1
            10    5  10 1 #Up
            11    1  11 1 #Up
            12   11  12 1
            13   13  14 2
            14    2  14 1
            15    6  15 1
            16    6  16 1 #Down
            17   17  18 1
            18    9  18 1 #Up
            19   19  20 1
            20   17  20 1
            21   21  22 1
            22   19  22 1
            23   14  23 1
            24   23  24 1
            25   25  26 1
            26    7  26 1
            27   26  27 1 #Up
            28   25  28 1
            29   28  29 1 #Up
            30   24  30 1
            31   30  31 1
            32   28  31 1
            33   23  32 1 #Down
            34   24  33 1 #Down
            35   34  33 1 #Up
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   34  39 1
            42   38  40 1 #Down
            43   36  41 1 #Up
            44   36  42 1 #Down
            45   37  43 1 #Up
            46   41  44 1
            47   30  45 1 #Down
            48   28  46 1 #Down
            49   31  47 1 #Up
            50   48  47 1 #Up
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   48  53 1
            57   50  54 1 #Up
            58   52  55 1 #Up
            59   53  56 1 #Down
            60   55  57 1
            61   55  58 1
///
ENTRY       D03866            Mixture   Drug
NAME        Opium alkaloids and scopolamine (JP18);
            Weak opium alkaloids and scopolamine (JP18);
            Opium alkaloids hydrochloride and scopolamine hydrobromide hydrate;
            Opisco (TN)
COMPONENT   Opium alkaloids hydrochlorides [DR:D03445], Scopolamine hydrobromide [DR:D02071]
CLASS       Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic (narcotic), Sedative
COMMENT     Injection
            Opium alkaloid
INTERACTION  
DBLINKS     PubChem: 17397950
///
ENTRY       D03867                      Drug
NAME        Dirlotapide (USAN/INN);
            Slentrol [veterinary] (TN)
FORMULA     C40H33F3N4O3
EXACT_MASS  674.2505
MOL_WEIGHT  674.7102
EFFICACY    Antiobesity (veterinary), Gut microsomal triglyceride transport protein (gMTP) inhibitor
COMMENT     Not for use in humans.
            veterinary medicine - Treatment of obesity in companion animals (dogs)
TARGET      MTTP [KO:K14463]
DBLINKS     CAS: 481658-94-0
            PubChem: 17397951
            LigandBox: D03867
ATOM        50
            1   C8x C    23.1000  -16.1700
            2   C8y C    23.1000  -14.7700
            3   C8x C    21.8400  -14.0700
            4   C8y C    20.6500  -14.7700
            5   C8y C    20.6500  -16.1700
            6   C8x C    21.8400  -16.8700
            7   C8x C    19.3200  -14.2800
            8   C8y C    18.4800  -15.4700
            9   N4y N    19.3200  -16.5900
            10  C1a C    18.9000  -17.9200
            11  C5a C    17.0800  -15.4700
            12  N1b N    24.2900  -14.0700
            13  N1b N    16.3800  -14.2100
            14  O5a O    16.3800  -16.6600
            15  C1c C    14.9800  -14.2100
            16  C5a C    14.3500  -13.0200
            17  N1c N    12.8800  -13.0200
            18  C8y C    14.2800  -15.4700
            19  C8x C    12.8800  -15.4700
            20  C8x C    12.1800  -16.6600
            21  C8x C    12.8800  -17.9200
            22  C8x C    14.2800  -17.9200
            23  C8x C    14.9800  -16.6600
            24  O5a O    14.9800  -11.8300
            25  C1a C    12.1800  -14.2800
            26  C1b C    12.1800  -11.8300
            27  C8y C    10.7800  -11.8300
            28  C8x C    10.0800  -10.6400
            29  C8x C     8.6800  -10.6400
            30  C8x C     7.9800  -11.8300
            31  C8x C     8.6800  -13.0200
            32  C8x C    10.0800  -13.0200
            33  C5a C    25.4800  -14.7000
            34  C8y C    26.6700  -14.0700
            35  O5a O    25.4800  -16.1700
            36  C8y C    27.8600  -14.7000
            37  C8x C    29.1200  -14.0000
            38  C8x C    29.1200  -12.6000
            39  C8x C    27.8600  -11.9700
            40  C8x C    26.6700  -12.6700
            41  C8y C    27.8600  -16.1700
            42  C8x C    26.6700  -16.8700
            43  C8x C    26.6700  -18.2700
            44  C8y C    27.8600  -18.9700
            45  C8x C    29.1200  -18.2700
            46  C8x C    29.1200  -16.8700
            47  C1d C    27.8600  -20.3700
            48  X   F    27.8600  -21.7700
            49  X   F    29.2600  -20.3700
            50  X   F    26.4600  -20.3700
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12    8  11 1
            13    2  12 1
            14   11  13 1
            15   11  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 1 #Up
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   16  24 2
            27   17  25 1
            28   17  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   12  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   34  40 1
            45   36  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   41  46 1
            52   44  47 1
            53   47  48 1
            54   47  49 1
            55   47  50 1
///
ENTRY       D03868            Crude     Drug
NAME        Ipecac (JP18/USP);
            Powdered lpecac (JP18);
            Ipsatol (TN)
COMPONENT   Emetine [CPD:C09421], Cephaeline [CPD:C09390], Psychotrine [CPD:C09612], o-Methylpsychotrine [CPD:C17411], Ipecamine [CPD:C09464], Hydroipecamine, Emetamine [CPD:C09420], Protoemetine [CPD:C11816]
SOURCE      Cephaelis ipecacuanha, Cephaelis acuminata, Cephaelis [TAX:189135]
REMARK      Therapeutic category: 5100
            ATC code: R05CA04 V03AB01
            Product: D03868<JP>
            Product (mixture): D03869<JP>
EFFICACY    Emetic, Expectorant
COMMENT     Major component: Emetine [CPD:C09421]
DBLINKS     CAS: 8012-96-2
            PubChem: 17397952
///
ENTRY       D03869            Mixture   Drug
NAME        Opium ipecac (JP18);
            Dover's powder (TN)
COMPONENT   Opium [DR:D03444], Ipecac [DR:D03868]
REMARK      Therapeutic category: 8119
            Product: D03869<JP>
EFFICACY    Analgesic, Antitussive, Narcotic
COMMENT     Opium alkaloid
INTERACTION  
DBLINKS     PubChem: 17397953
///
ENTRY       D03870                      Drug
NAME        Disiquonium chloride (USAN)
FORMULA     C27H60NO3Si. Cl
EXACT_MASS  509.4031
MOL_WEIGHT  510.3087
EFFICACY    Antiseptic
DBLINKS     CAS: 68959-20-6
            PubChem: 17397954
            NIKKAJI: J312.248D
ATOM        33
            1   C1a C    25.2823  -17.2555
            2   C1b C    26.4308  -17.9185
            3   C1b C    27.6455  -17.2555
            4   C1b C    28.7939  -17.9185
            5   N1d N    30.0087  -17.2555 #+
            6   C1b C    31.5549  -17.9185
            7   C1b C    32.7033  -17.2555
            8   C1b C    33.8518  -17.9185
            9   C1a C    35.0002  -17.2555
            10  C1b C    30.0087  -15.9297
            11  C1a C    30.0087  -19.5098
            12  C1b C    31.1768  -15.2550
            13  C1b C    31.1765  -13.9403
            14  Z   Si   32.3140  -13.2832
            15  O2a O    33.6025  -12.6201
            16  O2a O    31.6424  -12.1196
            17  O2a O    32.9683  -14.4163
            18  C1a C    34.2784  -14.4163
            19  C1a C    33.6025  -11.2882
            20  C1a C    30.3006  -12.1192
            21  X   Cl   28.6426  -15.5315 #-
            22  C1b C    27.6455  -17.2555
            23  C1b C    28.7939  -17.9185
            24  C1b C    27.6455  -17.2555
            25  C1b C    28.7939  -17.9185
            26  C1b C    27.6455  -17.2555
            27  C1b C    28.7939  -17.9185
            28  C1b C    31.5549  -17.9185
            29  C1b C    32.7033  -17.2555
            30  C1b C    31.5549  -17.9185
            31  C1b C    32.7033  -17.2555
            32  C1b C    31.5549  -17.9185
            33  C1b C    32.7033  -17.2555
BOND        31
            1     1   2 1
            2     8   9 1
            3     5  10 1
            4     5  11 1
            5    10  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    14  16 1
            10   14  17 1
            11   17  18 1
            12   15  19 1
            13   16  20 1
            14    4   5 1
            15    3   4 1
            16    3  23 1
            17   22  23 1
            18   22  25 1
            19   24  25 1
            20   24  27 1
            21   26  27 1
            22   26   2 1
            23    5   6 1
            24    6   7 1
            25    7  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   33   8 1
BRACKET     1    27.5100  -18.8300   27.5100  -16.8700
            1    28.8400  -16.8700   28.8400  -18.8300
            1  4
  ORIGINAL  1    3   4
  REPEAT    1   22  23  24  25  26  27
            2    31.2900  -18.9000   31.2900  -16.9400
            2    33.0400  -16.9400   33.0400  -18.9000
            2  4
  ORIGINAL  2    6   7
  REPEAT    2   28  29  30  31  32  33
///
ENTRY       D03871                      Drug
NAME        Disobutamide (USAN/INN)
FORMULA     C23H38ClN3O
EXACT_MASS  407.2703
MOL_WEIGHT  408.0203
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 68284-69-5
            PubChem: 17397955
            ChEBI: 188656
            LigandBox: D03871
            NIKKAJI: J18.780A
ATOM        28
            1   C1d C    33.6000  -19.3900
            2   C8y C    33.6000  -20.7200
            3   C1b C    34.7900  -18.7600
            4   C1b C    32.4800  -18.7600
            5   C5a C    33.6000  -16.2400
            6   C1b C    31.2900  -19.3900
            7   N1a N    32.4800  -15.6100
            8   O5a O    34.7900  -15.6100
            9   N1c N    30.1700  -18.7600
            10  C1c C    28.9800  -19.3900
            11  C1c C    30.1700  -17.4300
            12  C1a C    27.8600  -18.7600
            13  C1a C    28.9800  -20.7200
            14  C1a C    31.2900  -16.7300
            15  C1a C    28.9800  -16.7300
            16  C1b C    35.9800  -19.5300
            17  N1y N    37.2400  -18.8300
            18  C1x C    37.2400  -17.4300
            19  C1x C    38.4300  -19.5300
            20  C1x C    39.6900  -18.8300
            21  C1x C    39.6900  -17.4300
            22  C1x C    38.4300  -16.7300
            23  C8x C    32.4100  -21.4200
            24  C8x C    32.4100  -22.8200
            25  C8x C    33.6000  -23.5200
            26  C8x C    34.8600  -22.8200
            27  C8y C    34.8600  -21.4200
            28  X   Cl   36.0666  -20.7100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15    3  16 1
            16   16  17 1
            17   18  17 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27   2 2
            28   23   2 1
            29   27  28 1
///
ENTRY       D03872            Mixture   Drug
NAME        Compound oxycodone and atropine (JP18);
            Pavinal atropine (TN)
COMPONENT   Oxycodone hydrochloride hydrate [DR:D05462], Hydrocotarnine hydrochloride [DR:D02031], Atropine sulfate [DR:D02069]
REMARK      ATC code: N02AA55
EFFICACY    Analgesic, Antitussive, Narcotic
COMMENT     Opium alkaloid
INTERACTION  
DBLINKS     PubChem: 17397956
///
ENTRY       D03873                      Drug
NAME        Disofenin (USAN/INN)
FORMULA     C18H26N2O5
EXACT_MASS  350.1842
MOL_WEIGHT  350.4094
EFFICACY    Diagnostic aid (carrier agent)
COMMENT     Methyliminodiacetic acid derivative
DBLINKS     CAS: 65717-97-7
            PubChem: 17397957
            LigandBox: D03873
            NIKKAJI: J19.829C
ATOM        25
            1   C8x C    11.9700  -23.1700
            2   C8x C    11.9700  -24.5700
            3   C8x C    13.1824  -25.2700
            4   C8y C    14.3949  -24.5700
            5   C8y C    14.3949  -23.1700
            6   C8y C    13.1824  -22.4700
            7   N1b N    15.6260  -22.4590
            8   C5a C    16.8312  -23.1547
            9   C1b C    18.0135  -22.4719
            10  O5a O    16.8316  -24.5696
            11  N1c N    19.2075  -23.1612
            12  C1b C    20.3954  -22.4752
            13  C1b C    19.2077  -24.5697
            14  C6a C    20.3994  -25.2578
            15  O6a O    21.5845  -24.5735
            16  O6a O    20.3997  -26.6697
            17  C6a C    20.3954  -21.0752
            18  O6a O    21.5908  -20.3848
            19  O6a O    19.1617  -20.3629
            20  C1c C    13.1824  -21.0702
            21  C1a C    11.9532  -20.3603
            22  C1a C    14.3780  -20.3798
            23  C1c C    15.7660  -25.4910
            24  C1a C    15.7660  -26.8910
            25  C1a C    17.1660  -25.4910
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   12  17 1
            18   17  18 1
            19   17  19 2
            20    6  20 1
            21   20  21 1
            22   20  22 1
            23    4  23 1
            24   23  24 1
            25   23  25 1
///
ENTRY       D03874                      Drug
NAME        Disoxaril (USAN/INN)
FORMULA     C20H26N2O3
EXACT_MASS  342.1943
MOL_WEIGHT  342.432
REMARK      Same as: C06496
EFFICACY    Antiviral
TARGET      Coxsackievirus VP1
DBLINKS     CAS: 87495-31-6
            PubChem: 17397958
            ChEBI: 3846
            PDB-CCD: W71
            LigandBox: D03874
            NIKKAJI: J22.038H
ATOM        25
            1   C8y C     9.7300  -20.8600
            2   C2y C     8.4700  -21.5600
            3   C8x C     9.7300  -19.4600
            4   C8x C    10.9200  -21.5600
            5   O2x O     7.1400  -21.1400
            6   N2x N     8.4700  -22.9600
            7   C8x C    10.9200  -18.7600
            8   C8x C    12.1100  -20.8600
            9   C1x C     6.3700  -22.3300
            10  C1x C     7.1400  -23.4500
            11  C8y C    12.1100  -19.4600
            12  O2a O    13.3000  -18.7600
            13  C1b C    14.5600  -19.4600
            14  C1b C    15.7500  -18.7600
            15  C1b C    16.9400  -19.4600
            16  C1b C    18.1300  -18.7600
            17  C1b C    19.3900  -19.4600
            18  C1b C    20.5800  -18.7600
            19  C1b C    21.7700  -19.4600
            20  C8y C    23.0300  -18.7600
            21  O2x O    23.0300  -17.3600
            22  C8x C    24.3600  -19.2500
            23  N5x N    24.3600  -16.9400
            24  C8y C    25.2000  -18.0600
            25  C1a C    26.5999  -18.0398
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    8  11 2
            25    9  10 1
            26   23  24 2
            27   24  25 1
///
ENTRY       D03875                      Drug
NAME        Disufenton sodium (USAN/INN)
FORMULA     C11H13NO7S2. 2Na
EXACT_MASS  380.9929
MOL_WEIGHT  381.333
EFFICACY    Neuroprotectant, Free radical scavenger
COMMENT     Neuroprotective agent used to treat ischemic stroke
DBLINKS     CAS: 168021-79-2
            PubChem: 17397959
            LigandBox: D03875
ATOM        23
            1   C8y C    24.9900  -19.6700
            2   C8y C    24.9900  -21.0700
            3   C8x C    26.2024  -21.7700
            4   C8y C    27.4149  -21.0700
            5   C8x C    27.4149  -19.6700
            6   C8x C    26.2024  -18.9700
            7   S4a S    23.7776  -21.7700
            8   S4a S    28.6460  -21.7810
            9   O1d O    29.8584  -22.4810 #-
            10  O1d O    22.5651  -22.4700 #-
            11  O1d O    29.3460  -20.5686
            12  O1d O    27.9460  -22.9935
            13  O1d O    24.4776  -22.9824
            14  O1d O    23.0776  -20.5576
            15  C2b C    23.7776  -18.9700
            16  N2b N    23.7776  -17.5700 #+
            17  O3a O    25.2167  -16.5802 #-
            18  C1d C    22.5820  -16.8797
            19  C1a C    21.3696  -16.1797
            20  C1a C    23.2820  -15.6672
            21  C1a C    21.8820  -18.0921
            22  Z   Na   32.0600  -22.5400 #+
            23  Z   Na   19.6000  -22.5400 #+
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    7  10 1
            11    8  11 2
            12    8  12 2
            13    7  13 2
            14    7  14 2
            15    1  15 1
            16   15  16 2
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   18  20 1
            21   18  21 1
///
ENTRY       D03876            Mixture   Drug
NAME        Morphine and atropine (JP18);
            Morphine hydrochloride hydrate and atropine sulfate hydrate;
            Morphine and atropine (TN)
COMPONENT   Morphine hydrochloride [DR:D02271], Atropine sulfate [DR:D02069]
REMARK      ATC code: N02AG01
EFFICACY    Analgesic (narcotic), Antispasmodic
COMMENT     Opium alkaloid
INTERACTION  
DBLINKS     PubChem: 17397960
///
ENTRY       D03877                      Drug
NAME        Ditiocade sodium (USAN);
            Cisnoet (TN)
FORMULA     C5H10NOS2. Na. H2O
EXACT_MASS  205.0207
MOL_WEIGHT  205.274
EFFICACY    Diagnostic (coronary artery disease)
COMMENT     A final intermediate in the preparation of 99mTcN-NOET, for in-vivo diagnosis of coronary artery disease
DBLINKS     CAS: 444190-52-7
            PubChem: 17397961
            LigandBox: D03877
ATOM        11
            1   C1a C     9.2624  -14.9100
            2   C1b C    10.4749  -15.6100
            3   O2a O    11.6873  -14.9100
            4   N1c N    12.8997  -15.6100
            5   C2c C    14.1122  -14.9100
            6   S1a S    15.3246  -15.6100 #-
            7   C1b C    12.8997  -17.0099
            8   C1a C    11.6725  -17.7185
            9   S0  S    14.1122  -13.5103
            10  Z   Na   17.4300  -15.8900 #+
            11  O0  O    18.0600  -17.7100
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1
            7     7   8 1
            8     5   9 2
///
ENTRY       D03878                      Drug
NAME        Dizocilpine maleate (USAN)
FORMULA     C16H15N. C4H4O4
EXACT_MASS  337.1314
MOL_WEIGHT  337.3692
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Neuroprotectant
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 77086-22-7
            PubChem: 17397962
            ChEBI: 176788
            LigandBox: D03878
            NIKKAJI: J320.607F
ATOM        25
            1   C2b C    36.4000  -14.2100
            2   C2b C    34.7200  -14.2100
            3   C6a C    37.0300  -15.4000
            4   C6a C    34.0900  -15.4000
            5   O6a O    36.4000  -16.5200
            6   O6a O    38.4300  -15.4000
            7   O6a O    32.6900  -15.4000
            8   O6a O    34.7200  -16.5200
            9   C1y C    24.9900  -17.6400
            10  C1x C    26.3900  -17.6400
            11  C1z C    25.6900  -14.6300
            12  C8y C    24.4300  -15.1900
            13  C8y C    24.1500  -16.5200
            14  C8x C    22.8200  -16.9400
            15  C8x C    21.7700  -16.0300
            16  C8x C    22.1200  -14.6300
            17  C8x C    23.4500  -14.2800
            18  C8y C    27.2300  -16.5900
            19  C8y C    26.9500  -15.1900
            20  C8x C    28.0000  -14.2800
            21  C8x C    29.2600  -14.7000
            22  C8x C    29.6100  -16.1000
            23  C8x C    28.5600  -17.0100
            24  N1x N    25.6900  -16.1700
            25  C1a C    25.6900  -13.2300
BOND        27
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8    14  15 2
            9    15  16 1
            10   16  17 2
            11   17  12 1
            12    9  10 1
            13   10  18 1
            14    9  13 1
            15   19  11 1
            16   12  11 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  18 1
            23   12  13 2
            24   11  24 1 #Up
            25    9  24 1 #Up
            26   13  14 1
            27   11  25 1
///
ENTRY       D03879                      Drug
NAME        Dobutamine (USAN/INN)
FORMULA     C18H23NO3
EXACT_MASS  301.1678
MOL_WEIGHT  301.3801
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Same as: C06967
            ATC code: C01CA07
            Chemical structure group: DG00216
            Product (DG00216): D00632<JP/US>
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 34368-04-2
            PubChem: 17397963
            ChEBI: 4670
            LigandBox: D03879
            NIKKAJI: J244.475E
ATOM        22
            1   C8y C    14.4200  -16.4500
            2   C8x C    13.2300  -15.8200
            3   C8x C    14.4200  -17.8500
            4   C1b C    15.6100  -15.8200
            5   C8y C    12.0400  -16.5200
            6   C8x C    13.2300  -18.6200
            7   C1b C    16.8700  -16.4500
            8   C8y C    12.0400  -17.9200
            9   O1a O    10.7800  -15.8200
            10  N1b N    18.0600  -15.8200
            11  O1a O    10.7100  -18.6200
            12  C1c C    19.2500  -16.5200
            13  C1b C    20.5100  -15.8200
            14  C1a C    19.2500  -17.8500
            15  C1b C    21.7000  -16.5200
            16  C8y C    22.8900  -15.8200
            17  C8x C    24.0800  -16.5200
            18  C8x C    22.8900  -14.4200
            19  C8x C    25.3400  -15.8200
            20  C8x C    24.0800  -13.7200
            21  C8y C    25.3400  -14.4200
            22  O1a O    26.5300  -13.7200
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
///
ENTRY       D03880                      Drug
NAME        Dobutamine lactobionate (USAN)
FORMULA     C12H22O12. C18H23NO3
EXACT_MASS  659.2789
MOL_WEIGHT  659.676
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: C01CA07
            Chemical structure group: DG00216
            Product (DG00216): D00632<JP/US>
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 104564-71-8
            PubChem: 17397964
            LigandBox: D03880
            NIKKAJI: J2.205.416C
ATOM        46
            1   C8y C     7.8400  -16.0300
            2   C8x C     6.5800  -15.3300
            3   C8x C     7.8400  -17.4300
            4   C1b C     9.0300  -15.3300
            5   C8y C     5.3200  -16.0300
            6   C8x C     6.6500  -18.1300
            7   C1b C    10.2200  -16.0300
            8   C8y C     5.3200  -17.4300
            9   O1a O     4.2000  -15.3300
            10  N1b N    11.4800  -15.3300
            11  O1a O     4.1300  -18.1300
            12  C1c C    12.6700  -16.0300
            13  C1b C    13.8600  -15.3300
            14  C1a C    12.6700  -17.4300
            15  C1b C    15.0500  -16.0300
            16  C8y C    16.3100  -15.3300
            17  C8x C    17.5000  -16.0300
            18  C8x C    16.3100  -13.9300
            19  C8x C    18.6900  -15.3300
            20  C8x C    17.5000  -13.2300
            21  C8y C    18.6900  -13.9300
            22  O1a O    19.9500  -13.2300
            23  C1c C    28.3500  -14.4200
            24  C1c C    29.5400  -13.7900
            25  C1c C    27.1600  -13.7200
            26  C1b C    25.9000  -14.4200
            27  O1a O    24.7100  -13.7200
            28  O1a O    27.1600  -12.3200
            29  C1c C    30.7300  -14.4200
            30  C6a C    31.9900  -13.7200
            31  O6a O    33.1800  -14.4200
            32  O6a O    31.9900  -12.3200
            33  C1y C    27.1600  -16.5900
            34  O2x O    25.9700  -15.8900
            35  C1y C    27.1600  -17.9200
            36  C1y C    24.7800  -16.5900
            37  C1y C    25.9700  -18.6200
            38  O1a O    28.4200  -18.6200
            39  C1y C    24.7800  -17.9200
            40  C1b C    23.5200  -15.8900
            41  O1a O    25.9700  -20.0200
            42  O1a O    23.5200  -18.6200
            43  O1a O    22.3300  -16.5900
            44  O2a O    28.3500  -15.8900
            45  O1a O    29.5400  -12.3200
            46  O1a O    30.7300  -15.8900
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
            24   23  24 1
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   25  28 1 #Up
            29   24  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1
            43   37  39 1
            44   33  44 1 #Up
            45   23  44 1 #Down
            46   24  45 1 #Down
            47   29  46 1 #Down
///
ENTRY       D03881                      Drug
NAME        Dobutamine tartrate (USAN)
FORMULA     C18H23NO3. C4H6O6
EXACT_MASS  451.1842
MOL_WEIGHT  451.467
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: C01CA07
            Chemical structure group: DG00216
            Product (DG00216): D00632<JP/US>
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 101626-66-8
            PubChem: 17397965
            LigandBox: D03881
            NIKKAJI: J2.205.405H
ATOM        32
            1   C8y C     8.4700  -11.1300
            2   C8x C     7.2800  -10.4300
            3   C8x C     8.4700  -12.5300
            4   C1b C     9.6600  -10.4300
            5   C8y C     6.0200  -11.1300
            6   C8x C     7.2800  -13.2300
            7   C1b C    10.9200  -11.1300
            8   C8y C     6.0200  -12.5300
            9   O1a O     4.8300  -10.4300
            10  N1b N    12.1100  -10.4300
            11  O1a O     4.8300  -13.2300
            12  C1c C    13.3000  -11.1300
            13  C1b C    14.5600  -10.4300
            14  C1a C    13.3000  -12.5300
            15  C1b C    15.7500  -11.1300
            16  C8y C    16.9400  -10.4300
            17  C8x C    18.2000  -11.1300
            18  C8x C    16.9400   -9.0300
            19  C8x C    19.3900  -10.4300
            20  C8x C    18.2000   -8.3300
            21  C8y C    19.3900   -9.0300
            22  O1a O    20.5800   -8.3300
            23  C1c C    24.0100  -11.2700
            24  C1c C    25.2000  -11.9700
            25  C6a C    22.7500  -11.9700
            26  O1a O    24.0100   -9.8700
            27  C6a C    26.3900  -11.2700
            28  O1a O    25.2000  -13.3700
            29  O6a O    21.5600  -11.2700
            30  O6a O    22.7500  -13.3700
            31  O6a O    27.5800  -11.9700
            32  O6a O    26.3900   -9.8700
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
            24   23  24 1
            25   23  25 1
            26   23  26 1 #Up
            27   24  27 1
            28   24  28 1 #Up
            29   25  29 1
            30   25  30 2
            31   27  31 1
            32   27  32 2
///
ENTRY       D03882                      Drug
NAME        Docebenone (USAN/INN)
FORMULA     C21H26O3
EXACT_MASS  326.1882
MOL_WEIGHT  326.4293
REMARK      Same as: C01349
EFFICACY    Arachidonate 5-lipoxygenase inhibitor
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 80809-81-0
            PubChem: 17397966
            ChEBI: 2340
            LigandBox: D03882
            NIKKAJI: J20.558C
ATOM        24
            1   C2y C    27.9853  -17.8854
            2   C2y C    27.9853  -19.2843
            3   C5x C    26.7785  -17.1859
            4   C1b C    29.2037  -17.1859
            5   C5x C    26.7785  -19.9898
            6   C1a C    29.2037  -19.9898
            7   C2y C    25.5601  -17.8854
            8   O5x O    26.7785  -15.7867
            9   C1b C    30.4045  -17.8854
            10  C2y C    25.5601  -19.2843
            11  O5x O    26.7785  -21.3889
            12  C1a C    24.3418  -17.1859
            13  C1b C    31.6171  -17.1859
            14  C1a C    24.3418  -19.9898
            15  C1b C    32.8295  -17.8854
            16  C3b C    34.2295  -17.8854
            17  C3b C    35.6295  -17.8854
            18  C1b C    37.0295  -17.8854
            19  C1b C    38.2424  -17.2200
            20  C1b C    39.4228  -17.9365
            21  C3b C    40.8228  -17.9365
            22  C3b C    42.2228  -17.9365
            23  C1b C    43.6228  -17.9365
            24  O1a O    44.8224  -17.2200
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15    7  10 2
            16   15  16 1
            17   16  17 3
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3
            23   22  23 1
            24   23  24 1
///
ENTRY       D03883                      Drug
NAME        Doconazole (USAN/INN)
FORMULA     C26H22Cl2N2O3
EXACT_MASS  480.1007
MOL_WEIGHT  481.3705
CLASS       Antifungal
             DG01883  Imidazole antifungal
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 59831-63-9
            PubChem: 17397967
            ChEBI: 177755
            LigandBox: D03883
            NIKKAJI: J244.927G
ATOM        33
            1   C8x C    26.6700  -19.3200
            2   C8x C    26.6700  -20.7200
            3   C8x C    25.4100  -21.4200
            4   C8x C    24.2200  -20.7200
            5   C8y C    24.2200  -19.3200
            6   C8x C    25.4100  -18.6200
            7   C8y C    22.9600  -18.5500
            8   C8x C    21.7700  -19.2500
            9   C8x C    20.5800  -18.5500
            10  C8y C    20.5800  -17.1500
            11  C8x C    21.7700  -16.4500
            12  C8x C    22.9600  -17.1500
            13  O2a O    19.3200  -16.4500
            14  C1b C    18.1300  -17.1500
            15  C1y C    16.9400  -16.4500
            16  C1x C    16.9400  -15.0500
            17  O2x O    15.6100  -16.9400
            18  C1z C    14.7700  -15.7500
            19  O2x O    15.6100  -14.6300
            20  C1b C    14.0700  -17.0100
            21  N4y N    12.6700  -17.0100
            22  C8x C    12.6700  -14.5600
            23  C8y C    14.0700  -14.5600
            24  C8x C    11.9700  -13.3700
            25  C8y C    12.6700  -12.1100
            26  C8x C    14.0700  -12.1100
            27  C8y C    14.7700  -13.3700
            28  X   Cl   16.1700  -13.3700
            29  X   Cl   11.9700  -10.9200
            30  C8x C    11.9000  -18.1300
            31  C8x C    10.5700  -17.7100
            32  N5x N    10.5700  -16.3100
            33  C8x C    11.9000  -15.8900
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   15  14 1 #Down
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   16  19 1
            22   18  20 1
            23   20  21 1
            24   22  23 1
            25   18  23 1 #Up
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   23  27 2
            31   27  28 1
            32   25  29 1
            33   21  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   21  33 1
///
ENTRY       D03884                      Drug
NAME        Docosanol (USAN);
            Abreva (TN)
FORMULA     C22H46O
EXACT_MASS  326.3549
MOL_WEIGHT  326.6
REMARK      ATC code: D06BB11
EFFICACY    Antiviral
COMMENT     Saturated fatty alcohol
            Treatment of herpes simplex labialis
TARGET      HSV1 envelope glycoprotein
DBLINKS     CAS: 30303-65-2
            PubChem: 17397968
            LigandBox: D03884
ATOM        23
            1   C1a C    16.5900  -15.7500
            2   C1b C    18.0124  -15.0500
            3   C1b C    19.2249  -15.7500
            4   C1b C    20.4373  -15.0500
            5   O1a O    21.6497  -15.7500
            6   C1b C    18.0124  -15.0500
            7   C1b C    19.2249  -15.7500
            8   C1b C    18.0124  -15.0500
            9   C1b C    19.2249  -15.7500
            10  C1b C    18.0124  -15.0500
            11  C1b C    19.2249  -15.7500
            12  C1b C    18.0124  -15.0500
            13  C1b C    19.2249  -15.7500
            14  C1b C    18.0124  -15.0500
            15  C1b C    19.2249  -15.7500
            16  C1b C    18.0124  -15.0500
            17  C1b C    19.2249  -15.7500
            18  C1b C    18.0124  -15.0500
            19  C1b C    19.2249  -15.7500
            20  C1b C    18.0124  -15.0500
            21  C1b C    19.2249  -15.7500
            22  C1b C    18.0124  -15.0500
            23  C1b C    19.2249  -15.7500
BOND        22
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23   4 1
BRACKET     1    17.7100  -16.5200   17.7100  -14.8400
            1    19.5300  -14.8400   19.5300  -16.5200
            1  10
  ORIGINAL  1    2   3
  REPEAT    1    6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21
            1   22  23
///
ENTRY       D03885                      Drug
NAME        Docusate calcium (USP);
            Surfak (TN)
FORMULA     (C20H37O7S)2. Ca
EXACT_MASS  882.4146
MOL_WEIGHT  883.2152
REMARK      Chemical structure group: DG01771
            Product (DG01771): D00305<JP>
EFFICACY    Softener
DBLINKS     CAS: 128-49-4
            PubChem: 17397969
            LigandBox: D03885
            NIKKAJI: J13.810J
ATOM        57
            1   C1c C    30.5972  -14.8093
            2   C7a C    31.8546  -15.5079
            3   C1b C    29.4095  -15.5079
            4   S4a S    30.5972  -13.4121
            5   O7a O    33.0423  -14.8093
            6   O6a O    31.8546  -16.9051
            7   C7a C    28.2219  -14.8093
            8   O1d O    29.2000  -13.4121
            9   O1d O    32.1341  -13.4121
            10  C1b C    34.2299  -15.5079
            11  O7a O    27.0343  -15.5079
            12  O6a O    28.2219  -13.4121
            13  C1c C    35.4874  -14.8093
            14  C1b C    25.7768  -14.8093
            15  C1b C    36.6750  -15.5079
            16  C1b C    35.4874  -13.4121
            17  C1c C    24.5892  -15.5079
            18  C1b C    37.8626  -14.8093
            19  C1a C    36.6750  -12.7135
            20  C1b C    23.4015  -14.8093
            21  C1b C    24.5892  -16.9051
            22  C1b C    39.0503  -15.5079
            23  C1b C    22.1441  -15.5079
            24  C1a C    23.4015  -17.6037
            25  C1a C    40.3077  -14.8093
            26  C1b C    20.9564  -14.8093
            27  C1a C    19.7688  -15.5079
            28  O1d O    30.5972  -12.0149 #-
            29  Z   Ca   42.7161  -14.5194 #2+
            30  C1c C    30.5972  -14.8093
            31  C7a C    31.8546  -15.5079
            32  O7a O    33.0423  -14.8093
            33  C1b C    34.2299  -15.5079
            34  C1c C    35.4874  -14.8093
            35  C1b C    36.6750  -15.5079
            36  C1b C    37.8626  -14.8093
            37  C1b C    39.0503  -15.5079
            38  C1a C    40.3077  -14.8093
            39  C1b C    35.4874  -13.4121
            40  C1a C    36.6750  -12.7135
            41  O6a O    31.8546  -16.9051
            42  C1b C    29.4095  -15.5079
            43  C7a C    28.2219  -14.8093
            44  O7a O    27.0343  -15.5079
            45  C1b C    25.7768  -14.8093
            46  C1c C    24.5892  -15.5079
            47  C1b C    23.4015  -14.8093
            48  C1b C    22.1441  -15.5079
            49  C1b C    20.9564  -14.8093
            50  C1a C    19.7688  -15.5079
            51  C1b C    24.5892  -16.9051
            52  C1a C    23.4015  -17.6037
            53  O6a O    28.2219  -13.4121
            54  S4a S    30.5972  -13.4121
            55  O1d O    29.2000  -13.4121
            56  O1d O    32.1341  -13.4121
            57  O1d O    30.5972  -12.0149 #-
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27    4  28 1
            28   30  31 1
            29   30  42 1
            30   30  54 1
            31   31  32 1
            32   31  41 2
            33   42  43 1
            34   54  55 2
            35   54  56 2
            36   32  33 1
            37   43  44 1
            38   43  53 2
            39   33  34 1
            40   44  45 1
            41   34  35 1
            42   34  39 1
            43   45  46 1
            44   35  36 1
            45   39  40 1
            46   46  47 1
            47   46  51 1
            48   36  37 1
            49   47  48 1
            50   51  52 1
            51   37  38 1
            52   48  49 1
            53   49  50 1
            54   54  57 1
BRACKET     1    18.2700  -18.3400   18.2700  -11.0600
            1    41.5800  -11.0600   41.5800  -18.3400
            1  2
  ORIGINAL  1    1   2   5  10  13  15  18  22  25  16  19   6   3   7  11  14
            1   17  20  23  26  27  21  24  12   4   8   9  28
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52  53  54  55  56  57
///
ENTRY       D03886                      Drug
NAME        Docusate potassium (USP);
            Rectalad enema (TN)
FORMULA     C20H37O7S. K
EXACT_MASS  460.1897
MOL_WEIGHT  460.6669
REMARK      Chemical structure group: DG01771
            Product (DG01771): D00305<JP>
EFFICACY    Softener
DBLINKS     CAS: 7491-09-0
            PubChem: 17397970
            LigandBox: D03886
            NIKKAJI: J8.944C
ATOM        29
            1   C1c C    21.4510  -17.1305
            2   C7a C    22.6556  -17.8179
            3   C1b C    20.2399  -17.8179
            4   S4a S    21.4510  -15.7365
            5   O7a O    23.8602  -17.1305
            6   O6a O    22.6556  -19.2118
            7   C7a C    19.0353  -17.1305
            8   O1d O    20.0444  -15.7239
            9   O1d O    22.9269  -15.7177
            10  C1b C    25.0649  -17.8179
            11  O7a O    17.8306  -17.8179
            12  O6a O    19.0353  -15.7365
            13  C1c C    26.2697  -17.1305
            14  C1b C    16.6258  -17.1305
            15  C1b C    27.4744  -17.8179
            16  C1b C    26.2697  -15.7365
            17  C1c C    15.4212  -17.8179
            18  C1b C    28.6790  -17.1305
            19  C1a C    27.4744  -15.0365
            20  C1b C    14.2165  -17.1305
            21  C1b C    15.4212  -19.2118
            22  C1b C    29.8900  -17.8179
            23  C1b C    13.0119  -17.8179
            24  C1a C    14.2165  -19.9120
            25  C1a C    31.0947  -17.1305
            26  C1b C    11.8009  -17.1305
            27  C1a C    10.5962  -17.8179
            28  O1d O    21.4480  -14.3503 #-
            29  Z   K    21.3500  -12.6700 #+
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27    4  28 1
///
ENTRY       D03887                      Drug
NAME        Domazoline fumarate (USAN)
FORMULA     C14H20N2O2. C4H4O4
EXACT_MASS  364.1634
MOL_WEIGHT  364.393
EFFICACY    Vasoconstrictor, alpha-Adrenergic receptor agonist
COMMENT     Anticholinergic
            Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 35100-41-5
            PubChem: 17397971
            LigandBox: D03887
            NIKKAJI: J244.584K
ATOM        26
            1   C6a C    26.8518  -18.1445
            2   C2b C    28.0493  -18.8388
            3   O6a O    25.6543  -18.8388
            4   O6a O    26.8518  -16.7620
            5   C2b C    29.2525  -18.1445
            6   C6a C    30.4500  -18.8388
            7   O6a O    31.6476  -18.1445
            8   O6a O    30.4500  -20.2213
            9   C8y C    18.7600  -17.1500
            10  C8y C    18.7600  -18.5500
            11  C8y C    19.9724  -19.2500
            12  C8x C    21.1849  -18.5500
            13  C8y C    21.1849  -17.1500
            14  C8y C    19.9724  -16.4500
            15  O2a O    22.4160  -16.4390
            16  C1a C    23.6212  -17.1347
            17  O2a O    17.5476  -19.2500
            18  C1a C    16.3521  -18.5596
            19  C1a C    17.5476  -16.4500
            20  C1a C    19.9724  -20.6498
            21  C1b C    19.9724  -15.0502
            22  C2y C    21.1680  -14.3598
            23  N2x N    21.1680  -12.9598
            24  N1x N    22.4995  -14.7924
            25  C1x C    23.3224  -13.6598
            26  C1x C    22.4995  -12.5272
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   10  17 1
            17   17  18 1
            18    9  19 1
            19   11  20 1
            20   14  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   23  26 1
///
ENTRY       D03888                      Drug
NAME        Domiodol (USAN)
FORMULA     C5H9IO3
EXACT_MASS  243.9596
MOL_WEIGHT  244.0276
REMARK      ATC code: R05CB08
EFFICACY    Mucolytic
DBLINKS     CAS: 61869-07-6
            PubChem: 17397972
            LigandBox: D03888
            NIKKAJI: J18.142K
ATOM        9
            1   C1y C    29.1088  -15.9444
            2   O2x O    30.5076  -15.9444
            3   C1y C    30.9398  -14.6140
            4   O2x O    29.8082  -13.7918
            5   C1x C    28.6766  -14.6140
            6   C1b C    32.2582  -14.1856
            7   C1b C    28.2866  -17.0760
            8   X   I    33.3016  -15.1250
            9   O1a O    26.8773  -17.0680
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     1   7 1
            8     6   8 1
            9     7   9 1
///
ENTRY       D03889                      Drug
NAME        Donetidine (USAN)
FORMULA     C20H25N5O3S
EXACT_MASS  415.1678
MOL_WEIGHT  415.5092
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 99248-32-5
            PubChem: 17397973
            ChEBI: 188848
            LigandBox: D03889
            NIKKAJI: J39.196D
ATOM        29
            1   C8x C    15.2600  -21.4900
            2   C8x C    13.8600  -21.4900
            3   C8y C    13.4400  -22.8200
            4   O2x O    14.5600  -23.6600
            5   C8y C    15.6800  -22.8200
            6   C1b C    12.2500  -23.5200
            7   N1c N    10.9900  -22.8200
            8   C1a C     9.8000  -23.5200
            9   C1a C    10.9900  -21.4200
            10  C1b C    16.8924  -23.5200
            11  S2a S    18.1049  -22.8200
            12  C1b C    19.3173  -23.5200
            13  C1b C    20.5297  -22.8200
            14  N1b N    21.7422  -23.5200
            15  C8y C    22.9546  -22.8200
            16  N4x N    24.1711  -23.5223
            17  C8x C    25.3835  -22.8223
            18  C8y C    25.3835  -21.4223
            19  C8y C    24.1671  -20.7200
            20  N5x N    22.9546  -21.4200
            21  O5x O    24.1671  -19.3201
            22  C1b C    26.6167  -20.7102
            23  C8y C    27.8208  -21.4053
            24  C8x C    27.8212  -22.8197
            25  C8y C    29.0338  -23.5193
            26  N4x N    30.2461  -22.8190
            27  C8x C    30.2457  -21.4046
            28  C8x C    29.0331  -20.7049
            29  O5x O    29.0342  -24.9199
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   15  20 2
            22   19  21 2
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 2
///
ENTRY       D03890                      Drug
NAME        Dopamantine (USAN/INN)
FORMULA     C19H25NO3
EXACT_MASS  315.1834
MOL_WEIGHT  315.4067
EFFICACY    Antiparkinsonian
COMMENT     adamantane derivative
DBLINKS     CAS: 39907-68-1
            PubChem: 17397974
            LigandBox: D03890
            NIKKAJI: J16.570K
ATOM        23
            1   C1y C    24.0800  -15.8200
            2   C1y C    22.8900  -13.8600
            3   C1x C    23.5900  -15.2600
            4   C1y C    23.5900  -16.4500
            5   C1z C    21.7700  -15.8200
            6   C1x C    25.1300  -16.8700
            7   C1x C    22.4700  -17.5000
            8   C1x C    24.0800  -14.4900
            9   C1x C    22.8900  -16.3800
            10  C1x C    21.7700  -14.4900
            11  C5a C    20.5800  -16.4500
            12  N1b N    19.3900  -15.8200
            13  C1b C    18.2000  -16.4500
            14  C1b C    17.0100  -15.8200
            15  C8y C    15.7500  -16.4500
            16  O5a O    20.5800  -17.8500
            17  C8x C    15.7500  -17.8500
            18  C8x C    14.5600  -18.5500
            19  C8y C    13.3700  -17.8500
            20  C8y C    13.3700  -16.4500
            21  C8x C    14.5600  -15.8200
            22  O1a O    12.1800  -18.5500
            23  O1a O    12.1800  -15.8200
BOND        26
            1     2   3 1
            2     3   4 1
            3     8   1 1
            4     1   9 1
            5     9   5 1
            6     5  10 1
            7    10   2 1
            8     2   8 1
            9     4   6 1
            10    4   7 1
            11    1   6 1
            12    5   7 1
            13    5  11 1
            14   11  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   11  16 2
            19   15  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   15  21 1
            25   19  22 1
            26   20  23 1
///
ENTRY       D03891                      Drug
NAME        Dopexamine (USAN/INN)
FORMULA     C22H32N2O2
EXACT_MASS  356.2464
MOL_WEIGHT  356.5017
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Neuropsychiatric agent
             DG01472  Dopamine agonist
REMARK      ATC code: C01CA14
            Chemical structure group: DG00222
EFFICACY    Cardiotonic, beta-Adrenergic receptor agonist, Dopamine receptor agonist
COMMENT     Dopamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
            DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
INTERACTION  
DBLINKS     CAS: 86197-47-9
            PubChem: 17397975
            LigandBox: D03891
            NIKKAJI: J32.842A
ATOM        26
            1   C8y C     8.9600  -16.5200
            2   C8y C     8.9600  -17.9200
            3   C8x C    10.2200  -18.6200
            4   C8x C    11.4100  -17.9200
            5   C8y C    11.4100  -16.5200
            6   C8x C    10.2200  -15.8200
            7   O1a O     7.7700  -15.8200
            8   O1a O     7.7700  -18.6200
            9   C1b C    12.6700  -15.8200
            10  C1b C    13.8600  -16.5200
            11  N1b N    15.0500  -15.8200
            12  C1b C    16.2400  -16.5200
            13  C1b C    17.5000  -15.8200
            14  C1b C    18.6900  -16.5200
            15  C1b C    19.8800  -15.8200
            16  C1b C    21.0700  -16.5200
            17  C1b C    22.2600  -15.8200
            18  N1b N    23.4500  -16.5200
            19  C1b C    24.6400  -15.8200
            20  C1b C    25.9700  -16.5200
            21  C8y C    27.1600  -15.8200
            22  C8x C    28.3500  -16.5200
            23  C8x C    29.5400  -15.8200
            24  C8x C    29.5400  -14.4200
            25  C8x C    28.3500  -13.7200
            26  C8x C    27.1600  -14.4200
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
///
ENTRY       D03892                      Drug
NAME        Dopexamine hydrochloride (USAN);
            Dopacard (TN)
FORMULA     C22H32N2O2. 2HCl
EXACT_MASS  428.1997
MOL_WEIGHT  429.4236
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Neuropsychiatric agent
             DG01472  Dopamine agonist
REMARK      ATC code: C01CA14
            Chemical structure group: DG00222
EFFICACY    Cardiotonic, beta-Adrenergic receptor agonist, Dopamine receptor agonist
COMMENT     Dopamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
            DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
INTERACTION  
DBLINKS     CAS: 86484-91-5
            PubChem: 17397976
            LigandBox: D03892
            NIKKAJI: J345.188G
ATOM        28
            1   C8y C     8.9600  -15.5400
            2   C8y C     8.9600  -16.9400
            3   C8x C    10.2200  -17.6400
            4   C8x C    11.4100  -16.9400
            5   C8y C    11.4100  -15.5400
            6   C8x C    10.2200  -14.8400
            7   O1a O     7.7700  -14.8400
            8   O1a O     7.7700  -17.6400
            9   C1b C    12.6700  -14.8400
            10  C1b C    13.8600  -15.5400
            11  N1b N    15.0500  -14.8400
            12  C1b C    16.2400  -15.5400
            13  C1b C    17.5000  -14.8400
            14  C1b C    18.6900  -15.5400
            15  C1b C    19.8800  -14.8400
            16  C1b C    21.0700  -15.5400
            17  C1b C    22.2600  -14.8400
            18  N1b N    23.4500  -15.5400
            19  C1b C    24.6400  -14.8400
            20  C1b C    25.9700  -15.5400
            21  C8y C    27.1600  -14.8400
            22  C8x C    28.3500  -15.5400
            23  C8x C    29.5400  -14.8400
            24  C8x C    29.5400  -13.4400
            25  C8x C    28.3500  -12.7400
            26  C8x C    27.1600  -13.4400
            27  X   Cl   22.4000  -18.6900
            28  X   Cl   22.4000  -18.6900
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
BRACKET     1    20.8600  -19.6000   20.8600  -17.5700
            1    23.3100  -17.5700   23.3100  -19.6000
            1  2
  ORIGINAL  1   27
  REPEAT    1   28
///
ENTRY       D03893                      Drug
NAME        Dorastine hydrochloride (USAN)
FORMULA     C20H22ClN3. 2HCl
EXACT_MASS  411.1036
MOL_WEIGHT  412.7837
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 21228-28-4
            PubChem: 17397977
            LigandBox: D03893
            NIKKAJI: J244.520D
ATOM        26
            1   C8y C    16.5900  -16.7300
            2   C8y C    17.9900  -16.7300
            3   C8y C    18.4100  -18.0600
            4   N4y N    17.2900  -18.9000
            5   C8y C    16.1700  -18.0600
            6   C8x C    14.7700  -18.3400
            7   C8x C    13.8600  -17.2900
            8   C8y C    14.2800  -15.9600
            9   C8x C    15.6800  -15.6800
            10  C1x C    18.9700  -15.7500
            11  N1y N    20.3000  -16.1000
            12  C1x C    20.7200  -17.4300
            13  C1x C    19.6700  -18.4100
            14  C1a C    21.2656  -15.0863
            15  C1b C    17.2900  -20.3000
            16  C1b C    18.5024  -21.0000
            17  C8y C    18.5025  -22.3998
            18  C8x C    17.2733  -23.1098
            19  N5x N    17.2735  -24.5098
            20  C8y C    18.4861  -25.2096
            21  C8x C    19.7153  -24.4996
            22  C8x C    19.7151  -23.0996
            23  C1a C    18.4862  -26.6000
            24  X   Cl   13.3452  -14.9178
            25  X   Cl   22.5400  -20.5100
            26  X   Cl   22.5400  -20.5100
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   3 1
            16   11  14 1
            17    4  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27    8  24 1
BRACKET     1    20.9300  -21.2800   20.9300  -19.7400
            1    23.5200  -19.7400   23.5200  -21.2800
            1  2
  ORIGINAL  1   25
  REPEAT    1   26
///
ENTRY       D03894                      Drug
NAME        Doretinel (USAN/INN)
FORMULA     C24H30O2
EXACT_MASS  350.2246
MOL_WEIGHT  350.4938
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
EFFICACY    Keratolytic
COMMENT     Antikeratinizing agent
DBLINKS     CAS: 104561-36-6
            PubChem: 17397978
            LigandBox: D03894
ATOM        26
            1   C8y C    14.3500  -17.6400
            2   C8y C    14.3500  -19.0400
            3   C8x C    15.5624  -19.7400
            4   C8x C    16.7749  -19.0400
            5   C8y C    16.7749  -17.6400
            6   C8x C    15.5624  -16.9400
            7   C1z C    13.1376  -16.9400
            8   C1y C    11.9251  -17.6400
            9   C1x C    11.9251  -19.0400
            10  C1z C    13.1376  -19.7400
            11  C2c C    18.0060  -16.9290
            12  O1a O    10.6940  -16.9290
            13  C1a C    14.1275  -15.9501
            14  C1a C    12.1476  -15.9501
            15  C1a C    12.1476  -20.7299
            16  C1a C    14.1275  -20.7299
            17  C2b C    19.2112  -17.6247
            18  C1a C    18.0057  -15.5401
            19  C8y C    20.3935  -16.9419
            20  C8x C    21.5875  -17.6312
            21  C8x C    22.7999  -16.9312
            22  C8y C    22.7999  -15.5312
            23  C8x C    21.6060  -14.8419
            24  C8x C    20.3935  -15.5419
            25  C1b C    24.0234  -14.8246
            26  O1a O    25.2324  -15.5225
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    5  11 1
            13    8  12 1
            14    7  13 1
            15    7  14 1
            16   10  15 1
            17   10  16 1
            18   11  17 2
            19   11  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
///
ENTRY       D03895                      Drug
NAME        Doripenem (USAN/INN)
FORMULA     C15H24N4O6S2
EXACT_MASS  420.1137
MOL_WEIGHT  420.5043
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      ATC code: J01DH04
            Chemical structure group: DG00593
            Product (DG00593): D01836<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 148016-81-3
            PubChem: 17397979
            PDB-CCD: O6P
            LigandBox: D03895
            NIKKAJI: J1.864.558K
ATOM        27
            1   C1y C    28.4174  -15.7403
            2   C1y C    22.0226  -13.8425
            3   C5x C    22.0226  -15.2120
            4   N1y N    23.3237  -15.2120
            5   C1y C    23.3237  -13.8425
            6   C2y C    24.6248  -15.6229
            7   C2y C    25.4466  -14.5272
            8   C1y C    24.6248  -13.4316
            9   C6a C    25.0357  -16.9240
            10  O6a O    26.4053  -16.9240
            11  O6a O    24.2824  -18.0197
            12  S2a S    27.7171  -14.5272
            13  C1a C    25.0435  -12.1276
            14  C1c C    20.8010  -13.1371
            15  C1a C    19.5793  -13.8425
            16  O5x O    20.8010  -15.9174
            17  O1a O    20.8013  -11.7109
            18  C1x C    28.0045  -17.0869
            19  N1x N    29.1576  -17.8945
            20  C1y C    30.2820  -17.0475
            21  C1x C    29.8238  -15.7163
            22  C1b C    31.6820  -17.0475
            23  N1b N    32.3751  -15.8481
            24  S4a S    33.8097  -15.8493
            25  N1a N    35.2097  -15.8493
            26  O3c O    33.8091  -17.2200
            27  O3c O    33.8103  -14.4200
BOND        29
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    8  13 1 #Up
            14    2  14 1
            15   14  15 1
            16    3  16 2
            17   14  17 1 #Up
            18    1  12 1 #Up
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   22  23 1
            25   23  24 1
            26   20  22 1 #Up
            27   24  25 1
            28   24  26 2
            29   24  27 2
///
ENTRY       D03896                      Drug
NAME        Dornase alfa (USAN/INN);
            Dornase alfa (genetical recombination) (JAN);
            Pulmozyme (TN)
FORMULA     C1321H1995N339O396S9
EXACT_MASS  29231.3879
MOL_WEIGHT  29249.5937
REMARK      Therapeutic category: 2290
            ATC code: R05CB13
            Product: D03896<JP/US>
EFFICACY    Mucolytic
  DISEASE   Cystic fibrosis [DS:H00218]
COMMENT     Recombinant human DNase
DBLINKS     CAS: 143831-71-4
            PubChem: 17397980
///
ENTRY       D03897                      Drug
NAME        Doxaprost (USAN/INN)
FORMULA     C21H36O4
EXACT_MASS  352.2614
MOL_WEIGHT  352.5081
EFFICACY    Bronchodilator
COMMENT     Prostaglandin E1 (PGE1) [CPD:C04741] analog
DBLINKS     CAS: 51953-95-8
            PubChem: 17397981
            LigandBox: D03897
ATOM        25
            1   C1y C    20.5100  -20.7200
            2   C1y C    20.5100  -19.3200
            3   C5x C    19.1785  -18.8874
            4   C1x C    18.3556  -20.0200
            5   C1x C    19.1785  -21.1526
            6   C2b C    21.7224  -21.4200
            7   C2b C    22.9349  -20.7200
            8   C1d C    24.1473  -21.4200
            9   C1b C    25.3597  -20.7200
            10  C1b C    26.5722  -21.4200
            11  C1b C    27.7846  -20.7200
            12  C1b C    28.9970  -21.4200
            13  C1a C    30.2095  -20.7200
            14  C1b C    21.7224  -18.6200
            15  C1b C    22.9349  -19.3200
            16  C1b C    24.1473  -18.6200
            17  C1b C    25.3597  -19.3200
            18  C1b C    26.5722  -18.6200
            19  C1b C    27.7846  -19.3200
            20  C6a C    28.9970  -18.6200
            21  O6a O    30.2095  -19.3200
            22  O1a O    23.1574  -22.4099
            23  C1a C    25.1373  -22.4099
            24  O5x O    18.7497  -17.5678
            25  O6a O    28.9970  -17.2201
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    2  14 1 #Down
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    8  22 1 #Down
            23    8  23 1 #Up
            24    3  24 2
            25   20  25 2
///
ENTRY       D03898                      Drug
NAME        Doxofylline (USAN/INN);
            Maxivent (TN)
FORMULA     C11H14N4O4
EXACT_MASS  266.1015
MOL_WEIGHT  266.2533
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA11
EFFICACY    Bronchodilator, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      PDE2A [HSA:5138] [KO:K18283]
            ADORA2A [HSA:135] [KO:K04266]
INTERACTION  
DBLINKS     CAS: 69975-86-6
            PubChem: 17397982
            ChEBI: 94714
            LigandBox: D03898
            NIKKAJI: J23.295E
ATOM        19
            1   N4y N    22.0098  -16.1293
            2   C8y C    22.0098  -17.5262
            3   N4y N    20.8224  -18.2246
            4   C8y C    19.5653  -17.5262
            5   C8y C    19.5653  -16.1293
            6   C8y C    20.8224  -15.4309
            7   N5x N    18.2383  -17.9453
            8   C8x C    17.4700  -16.8278
            9   N4y N    18.2383  -15.7103
            10  O5x O    20.8224  -14.0341
            11  O5x O    23.1971  -18.2246
            12  C1b C    17.7839  -14.3894
            13  C1y C    16.3784  -14.1158
            14  O2x O    15.7797  -12.8300
            15  C1x C    14.3717  -13.0021
            16  C1x C    14.1003  -14.3943
            17  O2x O    15.3405  -15.0826
            18  C1a C    20.7693  -19.6120
            19  C1a C    23.2224  -15.4357
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 2
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20    3  18 1
            21    1  19 1
///
ENTRY       D03899                      Drug
NAME        Doxorubicin (USAN/INN);
            ADR;
            Adriblastina (TN)
FORMULA     C27H29NO11
EXACT_MASS  543.1741
MOL_WEIGHT  543.5193
SOURCE      Streptomyces peucetius [TAX:1950]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Same as: C01661
            ATC code: L01DB01
            Chemical structure group: DG00696
            Product (DG00696): D01275<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 23214-92-8
            PubChem: 17397983
            ChEBI: 28748
            PDB-CCD: DM2
            LigandBox: D03899
            NIKKAJI: J3.792C
ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up
///
ENTRY       D03900                      Drug
NAME        Doxpicomine hydrochloride (USAN)
FORMULA     C12H18N2O2. HCl
EXACT_MASS  258.1135
MOL_WEIGHT  258.7445
EFFICACY    Analgesic
DBLINKS     CAS: 69494-04-8
            PubChem: 17397984
            LigandBox: D03900
ATOM        17
            1   C8x C    10.3600  -17.3600
            2   C8x C    10.3600  -18.7600
            3   N5x N    11.5724  -19.4600
            4   C8x C    12.7849  -18.7600
            5   C8y C    12.7849  -17.3600
            6   C8x C    11.5724  -16.6600
            7   C1x C    15.2097  -18.7600
            8   C1y C    15.2097  -17.3600
            9   C1c C    13.9973  -16.6600
            10  O2x O    16.4222  -19.4600
            11  C1x C    17.6346  -18.7600
            12  O2x O    17.6346  -17.3600
            13  C1x C    16.4222  -16.6600
            14  N1c N    13.9973  -15.2600
            15  C1a C    15.2118  -14.5588
            16  C1a C    12.7869  -14.5612
            17  X   Cl   20.0900  -18.5500
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   14  16 1
///
ENTRY       D03901            Mixture   Drug
NAME        Sodium bicarbonate and tartaric acid;
            Gastrast (TN)
COMPONENT   Sodium bicarbonate [DR:D01203], Tartaric acid [DR:D00103]
REMARK      Therapeutic category: 7213
            Product: D03901<JP>
EFFICACY    Diagnostic aid
DBLINKS     PubChem: 17397985
///
ENTRY       D03902                      Drug
NAME        Iotroxate meglumine;
            Biliscopin DIC (TN)
FORMULA     C22H18I6N2O9. C7H17NO5
EXACT_MASS  1410.6387
MOL_WEIGHT  1411.0267
REMARK      Therapeutic category: 7219
            ATC code: V08AC02
            Chemical structure group: DG01181
            Product (DG01181): D03902<JP>
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 72704-51-9
            PubChem: 47205895
            LigandBox: D03902
ATOM        52
            1   C1a C    31.0460  -16.3781
            2   N1b N    32.2398  -15.6760
            3   C1b C    33.4335  -16.3781
            4   C1c C    34.6976  -15.6760
            5   C1c C    35.8913  -16.3781
            6   C1c C    37.0851  -15.6760
            7   C1c C    38.2788  -16.3781
            8   C1b C    39.5428  -15.7463
            9   O1a O    40.7366  -16.4483
            10  O1a O    34.6976  -14.2715
            11  O1a O    35.8913  -17.7826
            12  O1a O    37.0851  -14.2715
            13  O1a O    38.2788  -17.8528
            14  C8y C     6.2300  -16.1000
            15  C8x C     6.2300  -17.5000
            16  C8y C     7.4424  -18.2000
            17  C8y C     8.6549  -17.5000
            18  C8y C     8.6549  -16.1000
            19  C8y C     7.4424  -15.4000
            20  X   I     9.8860  -15.3890
            21  X   I     5.0176  -15.4000
            22  X   I     7.4424  -19.5998
            23  C6a C     7.4424  -14.0002
            24  O6a O     6.2132  -13.2903
            25  O6a O     8.6380  -13.3098
            26  N1b N     9.8860  -18.2110
            27  C5a C    11.0912  -17.5153
            28  C1b C    12.2735  -18.1981
            29  O5a O    11.0916  -16.1004
            30  O2a O    13.4675  -17.5088
            31  C1b C    14.6554  -18.1948
            32  C1b C    15.8465  -17.5071
            33  O2a O    17.0359  -18.1939
            34  C1b C    18.2262  -17.5066
            35  C1b C    19.4161  -18.1937
            36  O2a O    20.6062  -17.5065
            37  C1b C    21.7961  -18.1936
            38  C5a C    22.9862  -17.5065
            39  N1b N    24.1761  -18.1936
            40  O5a O    22.9863  -16.1002
            41  C8y C    25.3662  -17.5065
            42  C8y C    26.5561  -18.1936
            43  C8x C    27.7686  -17.4937
            44  C8y C    27.7687  -16.0937
            45  C8y C    26.5787  -15.4066
            46  C8y C    25.3663  -16.1065
            47  X   I    26.5561  -19.5998
            48  X   I    28.9943  -15.3860
            49  X   I    24.1315  -15.3933
            50  C6a C    26.5787  -14.0002
            51  O6a O    27.8071  -13.2908
            52  O6a O    25.3823  -13.3093
BOND        52
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     8   9 1
            5     4   5 1
            6     4  10 1 #Down
            7     2   3 1
            8     5  11 1 #Down
            9     5   6 1
            10    6  12 1 #Down
            11    1   2 1
            12    7  13 1 #Up
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   18  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1
            23   23  24 1
            24   23  25 2
            25   17  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   41  42 2
            42   42  43 1
            43   43  44 2
            44   44  45 1
            45   45  46 2
            46   41  46 1
            47   42  47 1
            48   44  48 1
            49   46  49 1
            50   45  50 1
            51   50  51 1
            52   50  52 2
///
ENTRY       D03903                      Drug
NAME        Doxycycline calcium (USP)
FORMULA     C22H20N2O8. 2Ca
EXACT_MASS  520.0471
MOL_WEIGHT  520.5588
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB22 J01AA02
            Chemical structure group: DG00008
            Product (DG00008): D00307<US> D02129<JP/US>
EFFICACY    Antibacterial, Antiprotozoal, Protein biosynthesis inhibitor
  DISEASE   Rocky Mountain spotted fever [DS:H00323]
            Typhus fever [DS:H00322]
            Q fever [DS:H00310]
            Lymphogranuloma venereum [DS:H00348]
            Psittacosis [DS:H00350]
            Trachoma [DS:H00349]
            Relapsing fever [DS:H00427]
            Chancroid [DS:H00305]
            Plague [DS:H00297]
            Tularemia [DS:H00312]
            Cholera [DS:H00110]
            Campylobacter fetus infection [DS:H00321]
            Brucellosis [DS:H00325]
            Bartonellosis [DS:H00326]
            Granuloma inguinale [DS:H01415]
            Anthrax [DS:H00328]
            Gonorrhea [DS:H00315]
            Syphilis [DS:H00354]
            Yaws [DS:H01318]
            Listeriosis [DS:H00332]
            Vincent's infection [DS:H01440]
            Actinomycosis [DS:H01325]
            Amebiasis [DS:H00360]
            Severe acne [DS:H01445]
            Malaria [DS:H00361]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 94088-85-4
            PubChem: 17397986
            LigandBox: D03903
            NIKKAJI: J290.632E
ATOM        34
            1   Z   Ca   29.8200  -20.5939 #2+
            2   C8x C    12.1800  -20.0200
            3   C8x C    12.1800  -21.4200
            4   C8y C    13.3924  -22.1200
            5   C8y C    14.6049  -21.4200
            6   C8y C    14.6049  -20.0200
            7   C8x C    13.3924  -19.3200
            8   C5x C    15.8173  -22.1200
            9   C2y C    17.0297  -21.4200
            10  C1y C    17.0297  -20.0200
            11  C1y C    15.8173  -19.3200
            12  C2y C    18.2422  -22.1200
            13  C1z C    19.4546  -21.4200
            14  C1y C    19.4546  -20.0200
            15  C1y C    18.2422  -19.3200
            16  C5x C    20.6670  -22.1200
            17  C2y C    21.8795  -21.4200
            18  C2y C    21.8795  -20.0200
            19  C1y C    20.6670  -19.3200
            20  C5a C    23.1146  -22.1334
            21  N1a N    24.3219  -21.4366
            22  O5a O    23.1142  -23.5199
            23  O1a O    23.1146  -19.3066
            24  N1c N    20.6670  -17.9201
            25  C1a C    19.4418  -17.2126
            26  C1a C    21.8667  -17.2274
            27  O1a O    18.2422  -17.9203 #-
            28  C1a C    15.8173  -17.9200
            29  O1a O    13.3924  -23.5198 #-
            30  O5x O    15.8173  -23.5200
            31  O1a O    18.2422  -23.5197 #-
            32  O1a O    19.4546  -22.8200 #-
            33  O5x O    20.6670  -23.5199
            34  Z   Ca   29.8200  -20.5939 #2+
BOND        35
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25   18  23 1
            26   19  24 1 #Down
            27   24  25 1
            28   24  26 1
            29   15  27 1 #Down
            30   11  28 1 #Down
            31    4  29 1
            32    8  30 2
            33   12  31 1
            34   13  32 1 #Down
            35   16  33 2
BRACKET     1    28.4200  -21.9100   28.4200  -18.9700
            1    32.2000  -18.9700   32.2000  -21.9100
            1  2
  ORIGINAL  1    1
  REPEAT    1   36
///
ENTRY       D03904                      Drug
NAME        Doxycycline fosfatex (USAN)
FORMULA     (C22H24N2O8)3. P4H3O12. Na
EXACT_MASS  1674.3071
MOL_WEIGHT  1675.2051
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB22 J01AA02
            Chemical structure group: DG00008
            Product (DG00008): D00307<US> D02129<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 83038-87-3
            PubChem: 47205896
            LigandBox: D03904
ATOM        113
            1   P1b P    22.1020   -5.1950
            2   O2x O    23.5031   -5.1950
            3   P1b P    24.4958   -6.1805
            4   O2x O    24.4958   -7.5816
            5   P1b P    23.5031   -8.5743
            6   O2x O    22.1020   -8.5743
            7   P1b P    21.1163   -7.5816
            8   O2x O    21.1163   -6.1805
            9   O1c O    20.7020   -5.1950
            10  O1c O    24.4958   -4.7805
            11  O1c O    25.8998   -6.1806
            12  O1c O    22.1020   -3.7950
            13  O1c O    23.5031   -9.9743 #-
            14  O1c O    24.9031   -8.5743
            15  O1c O    21.1163   -8.9816
            16  O1c O    19.7163   -7.5816
            17  C1y C     9.7319   -7.2905
            18  C1z C     9.7601   -8.6392
            19  C1y C    10.9143   -6.6305
            20  C1y C     8.5725   -6.6018
            21  C2y C     8.4739   -9.3050
            22  C5x C    10.8742   -9.3336
            23  C2y C    12.0678   -7.3249
            24  C1y C     7.3202   -7.2676
            25  C2y C     7.3788   -8.6219
            26  O1a O     8.4682  -10.6652
            27  C2y C    12.0563   -8.6737
            28  O5x O    10.8265  -10.6939
            29  O1a O    13.2618   -6.6650
            30  C1y C     6.2195   -6.5845
            31  C5x C     6.2080   -9.2992
            32  C5a C    13.2215   -9.3739
            33  C8y C     5.0485   -7.2562
            34  C8y C     5.0428   -8.6162
            35  O5x O     6.2080  -10.6536
            36  N1a N    14.4096   -8.7081
            37  O5a O    13.2497  -10.7340
            38  C8x C     3.8603   -6.5788
            39  C8y C     3.8662   -9.2935
            40  C8x C     2.6895   -7.2618
            41  C8x C     2.6895   -8.6219
            42  O1a O     3.8662  -10.6536
            43  C1a C     6.2247   -4.8715
            44  N1c N    10.9367   -4.4417
            45  C1a C    12.1369   -3.7748
            46  C1a C     9.7589   -3.7358
            47  O1a O     8.5624   -4.8852
            48  O1a O     9.7067  -10.0102
            49  Z   Na   26.6000  -10.1500 #+
            50  C1y C     9.7319   -7.2905
            51  C1z C     9.7601   -8.6392
            52  C2y C     8.4739   -9.3050
            53  C2y C     7.3788   -8.6219
            54  C5x C     6.2080   -9.2992
            55  C8y C     5.0428   -8.6162
            56  C8y C     3.8662   -9.2935
            57  C8x C     2.6895   -8.6219
            58  C8x C     2.6895   -7.2618
            59  C8x C     3.8603   -6.5788
            60  C8y C     5.0485   -7.2562
            61  C1y C     6.2195   -6.5845
            62  C1y C     7.3202   -7.2676
            63  C1y C     8.5725   -6.6018
            64  O1a O     8.5624   -4.8852
            65  C1a C     6.2247   -4.8715
            66  O1a O     3.8662  -10.6536
            67  O5x O     6.2080  -10.6536
            68  O1a O     8.4682  -10.6652
            69  C5x C    10.8742   -9.3336
            70  C2y C    12.0563   -8.6737
            71  C5a C    13.2215   -9.3739
            72  N1a N    14.4096   -8.7081
            73  O5a O    13.2497  -10.7340
            74  C2y C    12.0678   -7.3249
            75  O1a O    13.2618   -6.6650
            76  C1y C    10.9143   -6.6305
            77  N1c N    10.9367   -4.4417
            78  C1a C    12.1369   -3.7748
            79  C1a C     9.7589   -3.7358
            80  O5x O    10.8265  -10.6939
            81  O1a O     9.7067  -10.0102
            82  C1y C     9.7319   -7.2905
            83  C1z C     9.7601   -8.6392
            84  C2y C     8.4739   -9.3050
            85  C2y C     7.3788   -8.6219
            86  C5x C     6.2080   -9.2992
            87  C8y C     5.0428   -8.6162
            88  C8y C     3.8662   -9.2935
            89  C8x C     2.6895   -8.6219
            90  C8x C     2.6895   -7.2618
            91  C8x C     3.8603   -6.5788
            92  C8y C     5.0485   -7.2562
            93  C1y C     6.2195   -6.5845
            94  C1y C     7.3202   -7.2676
            95  C1y C     8.5725   -6.6018
            96  O1a O     8.5624   -4.8852
            97  C1a C     6.2247   -4.8715
            98  O1a O     3.8662  -10.6536
            99  O5x O     6.2080  -10.6536
            100 O1a O     8.4682  -10.6652
            101 C5x C    10.8742   -9.3336
            102 C2y C    12.0563   -8.6737
            103 C5a C    13.2215   -9.3739
            104 N1a N    14.4096   -8.7081
            105 O5a O    13.2497  -10.7340
            106 C2y C    12.0678   -7.3249
            107 O1a O    13.2618   -6.6650
            108 C1y C    10.9143   -6.6305
            109 N1c N    10.9367   -4.4417
            110 C1a C    12.1369   -3.7748
            111 C1a C     9.7589   -3.7358
            112 O5x O    10.8265  -10.6939
            113 O1a O     9.7067  -10.0102
BOND        121
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     1   9 2
            10    3  10 2
            11    3  11 1
            12    1  12 1
            13    5  13 1
            14    5  14 2
            15    7  15 2
            16    7  16 1
            17   21  25 2
            18   21  26 1
            19   22  27 1
            20   22  28 2
            21   23  29 1
            22   24  30 1
            23   25  31 1
            24   27  32 1
            25   30  33 1
            26   31  34 1
            27   31  35 2
            28   32  36 1
            29   32  37 2
            30   33  38 1
            31   34  39 1
            32   38  40 2
            33   39  41 2
            34   39  42 1
            35   23  27 2
            36   24  25 1
            37   33  34 2
            38   40  41 1
            39   30  43 1 #Down
            40   19  44 1 #Down
            41   17  18 1
            42   44  45 1
            43   17  19 1
            44   44  46 1
            45   17  20 1
            46   18  21 1
            47   18  22 1
            48   20  47 1 #Down
            49   19  23 1
            50   18  48 1 #Down
            51   20  24 1
            52   52  53 2
            53   52  68 1
            54   69  70 1
            55   69  80 2
            56   74  75 1
            57   62  61 1
            58   53  54 1
            59   70  71 1
            60   61  60 1
            61   54  55 1
            62   54  67 2
            63   71  72 1
            64   71  73 2
            65   60  59 1
            66   55  56 1
            67   59  58 2
            68   56  57 2
            69   56  66 1
            70   74  70 2
            71   62  53 1
            72   60  55 2
            73   58  57 1
            74   61  65 1 #Down
            75   76  77 1 #Down
            76   50  51 1
            77   77  78 1
            78   50  76 1
            79   77  79 1
            80   50  63 1
            81   51  52 1
            82   51  69 1
            83   63  64 1 #Down
            84   76  74 1
            85   51  81 1 #Down
            86   63  62 1
            87   84  85 2
            88   84 100 1
            89  101 102 1
            90  101 112 2
            91  106 107 1
            92   94  93 1
            93   85  86 1
            94  102 103 1
            95   93  92 1
            96   86  87 1
            97   86  99 2
            98  103 104 1
            99  103 105 2
            100  92  91 1
            101  87  88 1
            102  91  90 2
            103  88  89 2
            104  88  98 1
            105 106 102 2
            106  94  85 1
            107  92  87 2
            108  90  89 1
            109  93  97 1 #Down
            110 108 109 1 #Down
            111  82  83 1
            112 109 110 1
            113  82 108 1
            114 109 111 1
            115  82  95 1
            116  83  84 1
            117  83 101 1
            118  95  96 1 #Down
            119 108 106 1
            120  83 113 1 #Down
            121  95  94 1
BRACKET     1     2.1000  -11.8300    2.1000   -2.3800
            1    16.7300   -2.3800   16.7300  -11.8300
            1  3
  ORIGINAL  1   17  18  21  25  31  34  39  41  40  38  33  30  24  48  20  49
            1   43  42  35  26  22  27  32  36  37  23  29  19  44  45  46  28
            1   50  47
  REPEAT    1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
            1   84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
            1  100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115
            1  116 117 118 119
///
ENTRY       D03905                      Drug
NAME        Corticorelin (human) (JAN);
            Xerecept;
            hCRH (TN)
FORMULA     C208H344N60O63S2
EXACT_MASS  4754.5
MOL_WEIGHT  4757.4512
SEQUENCE    SEEPPISLDL TFHLLREVLE MARAEQLAQQ AHSNRKLMEI I-NH2
  TYPE      Peptide
REMARK      Therapeutic category: 7223
            ATC code: V04CD04
            Chemical structure group: DG01167
            Product (DG01167): D03905<JP> D03592<US>
EFFICACY    Diagnostic, Corticotropin releasing hormone receptor agonist
COMMENT     Corticotropin releasing hormone
TARGET      CRHR [HSA:1394 1395] [KO:K04578 K04579]
DBLINKS     PubChem: 17397987
///
ENTRY       D03906                      Drug
NAME        Draflazine (USAN/INN)
FORMULA     C30H33Cl2F2N5O2
EXACT_MASS  603.1979
MOL_WEIGHT  604.5181
EFFICACY    Cardioprotectant, Nucleoside transporter inhibitor
COMMENT     nucleoside transporter inhibitor
TARGET      SLC29A1 (ENT1) [HSA:2030] [KO:K15014]
DBLINKS     CAS: 120770-34-5
            PubChem: 47205897
            LigandBox: D03906
            NIKKAJI: J561.994G
ATOM        41
            1   C8x C    21.2800  -17.0800
            2   C8y C    21.2800  -18.4800
            3   C8x C    22.4700  -19.1100
            4   C8x C    23.6600  -18.4800
            5   C8y C    23.6600  -17.0800
            6   C8x C    22.4700  -16.3800
            7   C8x C    26.0400  -18.4800
            8   C8y C    26.0400  -17.0800
            9   C1c C    24.8500  -16.3800
            10  C8x C    27.2300  -19.1100
            11  C8y C    28.4200  -18.4800
            12  C8x C    28.4200  -17.0800
            13  C8x C    27.2300  -16.3800
            14  X   F    20.0900  -19.1100
            15  X   F    29.6100  -19.1100
            16  C1b C    24.8500  -14.2800
            17  C1b C    26.0624  -13.5800
            18  C1b C    26.0625  -12.1802
            19  C1b C    27.2581  -11.4898
            20  N1y N    28.4452  -12.1752
            21  C1x C    28.4452  -13.5798
            22  C1y C    29.6577  -14.2797
            23  N1y N    30.8701  -13.5797
            24  C1x C    30.8700  -12.1752
            25  C1x C    29.6576  -11.4752
            26  C5a C    29.6577  -15.6798
            27  C1b C    32.0826  -14.2797
            28  C5a C    33.2778  -13.5894
            29  N1b N    34.4654  -14.2749
            30  O5a O    33.2779  -12.1803
            31  C8y C    35.6564  -13.5870
            32  C8y C    36.8461  -14.2737
            33  C8x C    38.0584  -13.5736
            34  C8y C    38.0583  -12.1736
            35  C8x C    36.8687  -11.4869
            36  C8y C    35.6563  -12.1870
            37  X   Cl   34.4212  -11.4738
            38  X   Cl   36.8463  -15.6798
            39  N1a N    39.2840  -11.4656
            40  N1a N    30.8869  -16.3896
            41  O5a O    28.4620  -16.3703
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   22  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
            40   36  37 1
            41   32  38 1
            42   34  39 1
            43   26  40 1
            44   26  41 2
///
ENTRY       D03907                      Drug
NAME        Dribendazole (USAN/INN)
FORMULA     C15H19N3O2S
EXACT_MASS  305.1198
MOL_WEIGHT  305.3953
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 63667-16-3
            PubChem: 47205898
            LigandBox: D03907
ATOM        21
            1   C8y C    16.6600  -16.3800
            2   C8x C    16.6600  -14.9800
            3   C8x C    17.8500  -14.2800
            4   C8y C    19.0400  -14.9800
            5   C8y C    19.0400  -16.3800
            6   C8x C    17.8500  -17.0800
            7   N4x N    20.3700  -14.5600
            8   C8y C    21.2100  -15.6800
            9   N5x N    20.3700  -16.8000
            10  N1b N    22.6100  -15.6800
            11  S2a S    15.4000  -17.0800
            12  C1y C    14.2100  -16.3800
            13  C1x C    13.0200  -17.0800
            14  C1x C    11.8300  -16.3800
            15  C1x C    11.8300  -14.9800
            16  C1x C    13.0200  -14.2800
            17  C1x C    14.2100  -14.9800
            18  C7a C    23.3100  -16.8700
            19  O7a O    24.7100  -16.8700
            20  O6a O    22.6100  -18.0600
            21  C1a C    25.4100  -18.0600
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   10  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
///
ENTRY       D03908                      Drug
NAME        Drinidene (USAN/INN)
FORMULA     C10H9NO
EXACT_MASS  159.0684
MOL_WEIGHT  159.1846
EFFICACY    Analgesic
DBLINKS     CAS: 53394-92-6
            PubChem: 47205899
            LigandBox: D03908
            NIKKAJI: J10.671B
ATOM        12
            1   C8x C    14.9800  -17.2900
            2   C8x C    14.9800  -18.6900
            3   C8x C    16.1924  -19.3900
            4   C8y C    17.4049  -18.6900
            5   C8y C    17.4049  -17.2900
            6   C8x C    16.1924  -16.5900
            7   C1x C    18.7364  -19.1226
            8   C2y C    19.5593  -17.9900
            9   C5x C    18.7364  -16.8574
            10  O5x O    19.1675  -15.5306
            11  C2b C    20.9300  -17.9900
            12  N1a N    21.6300  -19.2024
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    8  11 2
            13   11  12 1
///
ENTRY       D03909                      Drug
NAME        Drobuline (USAN/INN)
FORMULA     C19H25NO
EXACT_MASS  283.1936
MOL_WEIGHT  283.4079
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 58473-73-7
            PubChem: 47205900
            LigandBox: D03909
ATOM        21
            1   C8x C    25.8912  -16.4576
            2   C8x C    25.8912  -17.8581
            3   C8x C    27.1040  -18.5584
            4   C8x C    28.3170  -17.8581
            5   C8y C    28.3170  -16.4576
            6   C8x C    27.1040  -15.7574
            7   C8x C    30.7426  -17.8581
            8   C8y C    30.7426  -16.4576
            9   C1c C    29.5298  -15.7574
            10  C8x C    31.9555  -18.5584
            11  C8x C    33.1684  -17.8581
            12  C8x C    33.1684  -16.4576
            13  C8x C    31.9555  -15.7574
            14  C1b C    29.5298  -14.3569
            15  C1c C    30.7447  -13.6554
            16  C1b C    31.9416  -14.3467
            17  O1a O    30.7447  -12.2563
            18  N1b N    33.1793  -13.6319
            19  C1c C    34.3833  -14.3272
            20  C1a C    35.5760  -13.6390
            21  C1a C    34.3833  -15.7499
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D03910                      Drug
NAME        Drocinonide (USAN/INN)
FORMULA     C24H35FO6
EXACT_MASS  438.2418
MOL_WEIGHT  438.5295
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 2355-59-1
            PubChem: 47205901
            LigandBox: D03910
            NIKKAJI: J17.486F
ATOM        31
            1   C1x C     7.0000  -22.4700
            2   C5x C     7.0000  -23.8700
            3   C1x C     8.2124  -24.5700
            4   C1y C     9.4249  -23.8700
            5   C1z C     9.4249  -22.4700
            6   C1x C     8.2124  -21.7700
            7   C1x C    10.6373  -24.5700
            8   C1x C    11.8497  -23.8700
            9   C1y C    11.8497  -22.4700
            10  C1z C    10.6373  -21.7700
            11  C1y C    13.0622  -21.7700
            12  C1z C    13.0622  -20.3700
            13  C1x C    11.8497  -19.6700
            14  C1y C    10.6373  -20.3700
            15  C1x C    15.4870  -21.7700
            16  C1y C    15.4870  -20.3700
            17  C1z C    14.2746  -19.6700
            18  O5x O     5.7876  -24.5700
            19  X   F    10.6373  -23.1700
            20  O1a O     9.4269  -19.6712
            21  C1a C     9.4249  -21.0700
            22  C5a C    14.2746  -17.9900
            23  O5a O    15.4911  -17.2877
            24  C1a C    13.0622  -18.9700
            25  C1b C    13.0662  -17.2923
            26  O1a O    11.8727  -17.9816
            27  O2x O    15.4870  -18.9700
            28  O2x O    16.8870  -20.3700
            29  C1z C    16.8870  -18.9700
            30  C1a C    16.8870  -17.5700
            31  C1a C    18.2870  -18.9700
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   10  19 1 #Down
            23   14  20 1 #Up
            24    5  21 1 #Up
            25   17  22 1 #Up
            26   22  23 2
            27   12  24 1 #Up
            28   22  25 1
            29   25  26 1
            30   17  27 1 #Down
            31   16  28 1 #Down
            32   28  29 1
            33   27  29 1
            34   29  30 1
            35   29  31 1
///
ENTRY       D03911                      Drug
NAME        Droloxifene (USAN/INN)
FORMULA     C26H29NO2
EXACT_MASS  387.2198
MOL_WEIGHT  387.514
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
REMARK      Same as: C14296
            Chemical structure group: DG01265
EFFICACY    Antineoplastic, Estrogen receptor agonist/antagonist
COMMENT     Selective estrogen receptor modifier (SERM)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 82413-20-5
            PubChem: 47205902
            ChEBI: 34731
            LigandBox: D03911
            NIKKAJI: J33.138D
ATOM        29
            1   C8y C    13.7200  -21.9100
            2   C8x C    13.7200  -23.3100
            3   C8x C    14.9324  -24.0100
            4   C8x C    16.1449  -23.3100
            5   C8y C    16.1449  -21.9100
            6   C8x C    14.9324  -21.2100
            7   C8x C    18.5697  -23.3100
            8   C8y C    18.5697  -21.9100
            9   C2c C    17.3573  -21.2100
            10  C8x C    19.7822  -24.0100
            11  C8y C    20.9946  -23.3100
            12  C8x C    20.9946  -21.9100
            13  C8x C    19.7822  -21.2100
            14  O1a O    12.5076  -21.2100
            15  C2c C    17.3573  -19.8100
            16  C8y C    18.5718  -19.1088
            17  C1b C    16.1469  -19.1112
            18  C1a C    14.9524  -19.8010
            19  C8x C    19.7683  -19.7998
            20  C8x C    20.9808  -19.0999
            21  C8x C    20.9809  -17.6999
            22  C8x C    19.7844  -17.0090
            23  C8x C    18.5719  -17.7088
            24  O2a O    22.2111  -24.0123
            25  C1b C    23.4086  -23.3208
            26  C1b C    24.5949  -24.0057
            27  N1c N    25.7867  -23.3174
            28  C1a C    26.9759  -24.0039
            29  C1a C    25.7867  -21.9103
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    1  14 1
            16    9  15 2
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       D03912                      Drug
NAME        Droloxifene citrate (USAN)
FORMULA     C26H29NO2. C6H8O7
EXACT_MASS  579.2468
MOL_WEIGHT  579.6375
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
REMARK      Chemical structure group: DG01265
EFFICACY    Antineoplastic, Estrogen receptor agonist/antagonist
COMMENT     Selective estrogen receptor modifier (SERM)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 97752-20-0
            PubChem: 47205903
            LigandBox: D03912
            NIKKAJI: J321.092H
ATOM        42
            1   C1d C    38.3199  -16.1231
            2   C1b C    37.1097  -16.8186
            3   C1b C    39.5302  -16.8128
            4   C6a C    39.0098  -14.9069
            5   O1a O    37.6125  -14.9069
            6   C6a C    35.9052  -16.1288
            7   C6a C    39.5184  -18.2102
            8   O6a O    38.3023  -13.6909
            9   O6a O    40.4129  -14.9069
            10  O6a O    34.6952  -16.8303
            11  O6a O    35.8936  -14.7315
            12  O6a O    40.7287  -18.9117
            13  O6a O    38.3023  -18.9058
            14  C8y C    23.0755  -18.6227
            15  C8x C    23.0755  -20.0273
            16  C8x C    24.2919  -20.7296
            17  C8x C    25.5085  -20.0273
            18  C8y C    25.5085  -18.6227
            19  C8x C    24.2919  -17.9204
            20  C8x C    27.9413  -20.0273
            21  C8y C    27.9413  -18.6227
            22  C2c C    26.7249  -17.9204
            23  C8x C    29.1578  -20.7296
            24  C8y C    30.3742  -20.0273
            25  C8x C    30.3742  -18.6227
            26  C8x C    29.1578  -17.9204
            27  O1a O    21.8591  -17.9204
            28  C2c C    26.7249  -16.5157
            29  C8y C    27.9434  -15.8122
            30  C1b C    25.5105  -15.8146
            31  C1a C    24.3120  -16.5067
            32  C8x C    29.1439  -16.5055
            33  C8x C    30.3604  -15.8033
            34  C8x C    30.3605  -14.3986
            35  C8x C    29.1600  -13.7054
            36  C8x C    27.9435  -14.4075
            37  O2a O    31.5948  -20.7319
            38  C1b C    32.7962  -20.0382
            39  C1b C    33.9865  -20.7253
            40  N1c N    35.1822  -20.0347
            41  C1a C    36.3754  -20.7235
            42  C1a C    35.1822  -18.6230
BOND        43
            1     3   7 1
            2     4   8 1
            3     4   9 2
            4     6  10 1
            5     6  11 2
            6     7  12 1
            7     7  13 2
            8     1   2 1
            9     1   3 1
            10    1   4 1
            11    1   5 1
            12    2   6 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   14  27 1
            28   22  28 2
            29   28  29 1
            30   28  30 1
            31   30  31 1
            32   29  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   29  36 1
            38   24  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   40  42 1
///
ENTRY       D03913                      Drug
NAME        Drometrizole (USAN/INN)
FORMULA     C13H11N3O
EXACT_MASS  225.0902
MOL_WEIGHT  225.2459
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 2440-22-4
            PubChem: 47205904
            LigandBox: D03913
            NIKKAJI: J7.899I
ATOM        17
            1   N4y N    21.9420  -17.6120
            2   C8y C    23.3380  -17.6237
            3   N5x N    21.1101  -18.7348
            4   N5x N    21.1334  -16.4721
            5   C8x C    24.0186  -18.8510
            6   C8y C    24.0476  -16.4255
            7   C8y C    19.7840  -18.2810
            8   C8y C    19.8014  -16.8850
            9   C8y C    25.4204  -18.8627
            10  C8x C    25.4437  -16.4429
            11  C8x C    18.5683  -18.9674
            12  C8x C    18.5974  -16.1753
            13  C8x C    26.1300  -17.6586
            14  C8x C    17.3643  -18.2578
            15  C8x C    17.3758  -16.8560
            16  O1a O    23.3592  -15.2002
            17  C1a C    26.1146  -20.0899
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 2
            14   12  15 2
            15    7   8 1
            16   10  13 1
            17   14  15 1
            18    6  16 1
            19    9  17 1
///
ENTRY       D03914                      Drug
NAME        Dronedarone hydrochloride (USP);
            Multaq (TN)
FORMULA     C31H44N2O5S. HCl
EXACT_MASS  592.2738
MOL_WEIGHT  593.2174
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01456  Adrenergic receptor agonist
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: C01BD07
            Chemical structure group: DG00207
            Product (DG00207): D03914<US>
EFFICACY    Antiarrhythmic
COMMENT     Amiodarone derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            KCND3 [HSA:3752] [KO:K04893]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNJ3 [HSA:3760] [KO:K04997]
            KCNJ5 [HSA:3762] [KO:K04999]
            KCNJ11 [HSA:3767] [KO:K05004]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 141625-93-6
            PubChem: 17397988
            LigandBox: D03914
ATOM        40
            1   C8y C    22.8367  -17.7635
            2   C8x C    22.8367  -19.1718
            3   C8x C    24.0563  -19.8760
            4   C8y C    25.2760  -19.1718
            5   C8y C    25.2760  -17.7635
            6   C8x C    24.0563  -17.0594
            7   O2x O    26.6154  -19.6070
            8   C8y C    27.4432  -18.4677
            9   C8y C    26.6154  -17.3284
            10  N1b N    21.6172  -17.0594
            11  S4a S    20.4146  -17.7539
            12  C1a C    19.1949  -18.4580
            13  O3c O    21.1296  -18.9929
            14  O3c O    19.7219  -16.5537
            15  C5a C    26.6154  -15.9201
            16  C8y C    27.8471  -15.2087
            17  O5a O    25.4191  -15.2294
            18  C1b C    28.8220  -18.4677
            19  C8x C    29.0672  -15.9128
            20  C8x C    30.2867  -15.2085
            21  C8y C    30.2863  -13.8002
            22  C8x C    29.0664  -13.0960
            23  C8x C    27.8468  -13.8004
            24  O2a O    31.5077  -13.0947
            25  C1b C    32.7291  -13.7996
            26  C1b C    33.9139  -13.1152
            27  C1b C    35.1174  -13.8099
            28  N1c N    36.3111  -13.1205
            29  C1b C    37.5100  -13.8127
            30  C1b C    38.7060  -13.1219
            31  C1b C    29.5262  -17.2481
            32  C1b C    30.9343  -17.2481
            33  C1a C    31.6289  -16.0454
            34  C1b C    36.3110  -11.7080
            35  C1b C    37.5118  -11.0146
            36  C1b C    38.7052  -11.7034
            37  C1a C    39.9039  -11.0110
            38  C1b C    39.9037  -13.8134
            39  C1a C    41.1003  -13.1223
            40  X   Cl   36.3300  -18.7600
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16    9  15 1
            17   15  16 1
            18   15  17 2
            19    8  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   18  31 1
            34   31  32 1
            35   32  33 1
            36   28  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   30  38 1
            41   38  39 1
///
ENTRY       D03915                      Drug
NAME        Droprenilamine (USAN/INN);
            Valcor (TN)
FORMULA     C24H33N
EXACT_MASS  335.2613
MOL_WEIGHT  335.5255
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 57653-27-7
            PubChem: 47205905
            LigandBox: D03915
            NIKKAJI: J14.533E
ATOM        25
            1   C1c C    19.9500  -18.7347
            2   C8y C    18.7434  -19.4462
            3   C8y C    21.1678  -19.4345
            4   C1b C    19.9441  -17.3362
            5   C8x C    18.7434  -20.8563
            6   C8x C    17.5254  -18.7463
            7   C8x C    21.1678  -20.8330
            8   C8x C    22.3614  -18.7230
            9   C1b C    21.1562  -16.6375
            10  C8x C    17.5312  -21.5492
            11  C8x C    16.3191  -19.4521
            12  C8x C    22.3730  -21.5259
            13  C8x C    23.5794  -19.4171
            14  N1b N    21.1504  -15.2331
            15  C8x C    16.3133  -20.8563
            16  C8x C    23.5853  -20.8214
            17  C1c C    22.3554  -14.5275
            18  C1b C    23.5561  -15.2274
            19  C1a C    22.3554  -13.1290
            20  C1y C    24.7742  -14.5275
            21  C1x C    25.9804  -15.2390
            22  C1x C    24.7742  -13.1349
            23  C1x C    27.1986  -14.5390
            24  C1x C    25.9804  -12.4363
            25  C1x C    27.2044  -13.1407
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   11  15 2
            26   13  16 1
            27   24  25 1
///
ENTRY       D03916                      Drug
NAME        Ferumoxides (JAN/USP);
            Feridex I.V. (TN)
FORMULA     (Fe2O3)m (FeO)n
EFFICACY    Diagnostic aid (paramagnetic)
COMMENT     0<n/m<1
DBLINKS     CAS: 119683-68-0
            PubChem: 17397989
            NIKKAJI: J2.210.773I
///
ENTRY       D03917                      Drug
NAME        Drospirenone (JAN/USP/INN);
            Slynd (TN)
FORMULA     C24H30O3
EXACT_MASS  366.2195
MOL_WEIGHT  366.4932
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03AC10
            Product (mixture): D09741<JP/US> D12047<US> D12130<US>
EFFICACY    Contraceptive, Aldosterone antagonist
COMMENT     Spironolactone derivative
            Progestin
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
            NR3C3 (PGR) [HSA:5241] [KO:K08556]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 67392-87-4
            PubChem: 47205906
            ChEBI: 50838
            LigandBox: D03917
            NIKKAJI: J310.243B
ATOM        27
            1   C1z C    25.7600  -21.4200
            2   C1z C    24.5000  -22.1200
            3   C1y C    26.8800  -22.1200
            4   O7x O    26.8800  -20.6500
            5   C1x C    24.6400  -20.6500
            6   C1y C    24.5000  -23.4500
            7   C1x C    23.3800  -21.4200
            8   C1a C    23.8700  -20.5800
            9   C1y C    26.8800  -23.4500
            10  C7x C    26.4600  -19.3200
            11  C1x C    25.0600  -19.3200
            12  C1y C    23.3800  -24.1500
            13  C1x C    22.1900  -22.1200
            14  O6a O    27.2300  -18.2700
            15  C1y C    22.1900  -23.4500
            16  C1y C    23.3800  -25.5500
            17  C1z C    21.0000  -24.1500
            18  C1y C    22.1900  -26.1800
            19  C2y C    21.0000  -25.4800
            20  C1x C    19.8100  -23.4500
            21  C1a C    21.0000  -22.7500
            22  C2x C    19.8100  -26.1800
            23  C1x C    18.6200  -24.1500
            24  C5x C    18.6200  -25.4800
            25  O5x O    17.4300  -26.1800
            26  C1x C    28.0924  -22.8200
            27  C1x C    23.3800  -26.9500
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 2
            25    6   9 1
            26   10  11 1
            27   13  15 1
            28   18  19 1
            29   23  24 1
            30    3  26 1 #Up
            31    9  26 1 #Up
            32   16  27 1 #Up
            33   18  27 1 #Up
///
ENTRY       D03918                      Drug
NAME        Drotrecogin alfa (activated) (USAN);
            Drotrecogin alfa;
            Xigris (TN)
FORMULA     C2000H3059N559O610S31
EXACT_MASS  45658.6873
MOL_WEIGHT  45688.0828
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
REMARK      ATC code: B01AD10
EFFICACY    Anti-inflammatory, Antithrombotic, Profibrinalytic
COMMENT     recombinant human activated protein C [HSA:5624] [KO:K01344]
            treatment of sepsis, stroke, and acute thrombotic diseases with high mortality and/or morbidity
INTERACTION  
DBLINKS     CAS: 98530-76-8
            PubChem: 47205907
///
ENTRY       D03920                      Drug
NAME        Duazomycin (USAN/INN)
FORMULA     C8H11N3O4
EXACT_MASS  213.075
MOL_WEIGHT  213.1906
REMARK      Same as: C22457
EFFICACY    Antineoplastic
DBLINKS     CAS: 1403-47-0
            PubChem: 47205909
            LigandBox: D03920
ATOM        15
            1   N0  N    17.5311  -18.4397 #+
            2   C2b C    18.7463  -17.7382
            3   C5a C    19.9615  -18.4397
            4   C1b C    21.1766  -17.7382
            5   C1b C    22.3917  -18.4397
            6   C1c C    23.6070  -17.7382
            7   N2a N    16.3160  -17.7382 #-
            8   O5a O    19.9615  -19.8427
            9   C6a C    24.8428  -18.4520
            10  N1b N    23.6071  -16.3353
            11  O6a O    26.0518  -17.7542
            12  C5a C    22.4128  -15.6455
            13  C1a C    21.2248  -16.3312
            14  O5a O    22.4128  -14.2306
            15  O6a O    24.8425  -19.8800
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 2
            7     3   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    9  15 2
///
ENTRY       D03921                      Drug
NAME        Duoperone fumarate (USAN)
FORMULA     C28H26F4N2OS. C4H4O4
EXACT_MASS  630.1812
MOL_WEIGHT  630.6496
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Antipsychotic
COMMENT     Butyrophenone derivative
            Neuroleptic
INTERACTION  
DBLINKS     CAS: 62030-89-1
            PubChem: 47205910
            LigandBox: D03921
ATOM        44
            1   C6a C    31.2200  -23.3800
            2   C2b C    32.4100  -24.0800
            3   O6a O    30.1000  -24.0800
            4   O6a O    31.2200  -21.9800
            5   C2b C    33.6000  -23.3800
            6   C6a C    34.8600  -24.0800
            7   O6a O    36.0500  -23.3800
            8   O6a O    34.8600  -25.4100
            9   C1b C    22.1200  -21.4200
            10  C1b C    20.8600  -20.7200
            11  C1b C    19.7400  -21.4200
            12  N1y N    18.5500  -20.7200
            13  C1x C    17.3600  -21.4200
            14  C1x C    16.1000  -20.7200
            15  C1y C    16.1000  -19.3200
            16  C1x C    17.3600  -18.6200
            17  C1x C    18.5500  -19.3200
            18  C8x C    11.2700  -19.3200
            19  C8y C    11.2700  -20.7200
            20  C8x C    12.4600  -21.4200
            21  C8x C    13.7200  -20.7200
            22  C8y C    13.7200  -19.3200
            23  C8x C    12.4600  -18.6200
            24  C5a C    14.9100  -18.6200
            25  O5a O    14.9100  -17.2200
            26  X   F    10.0800  -21.4200
            27  N4y N    22.1200  -22.8200
            28  C8y C    20.9076  -23.5200
            29  C8y C    20.9076  -24.9200
            30  S2x S    22.1200  -25.6200
            31  C8y C    23.3324  -24.9200
            32  C8y C    23.3324  -23.5200
            33  C8x C    19.6951  -22.8200
            34  C8x C    18.4827  -23.5200
            35  C8x C    18.4827  -24.9200
            36  C8x C    19.6951  -25.6200
            37  C8x C    24.5449  -25.6200
            38  C8x C    25.7573  -24.9200
            39  C8y C    25.7573  -23.5200
            40  C8x C    24.5449  -22.8200
            41  C1d C    26.9718  -22.8188
            42  X   F    26.2718  -21.6064
            43  X   F    28.1842  -22.1188
            44  X   F    27.6718  -24.0313
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   12  17 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   22  24 1
            24   24  15 1
            25   24  25 2
            26   19  26 1
            27    9  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   28  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   29  36 2
            39   31  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   32  40 2
            44   39  41 1
            45   41  42 1
            46   41  43 1
            47   41  44 1
///
ENTRY       D03922                      Drug
NAME        Durapatite (USAN);
            Alveograf (TN)
FORMULA     3PO4. 5Ca. OH
EXACT_MASS  501.676
MOL_WEIGHT  502.3114
EFFICACY    Prosthetic aid
DBLINKS     CAS: 1306-06-5
            PubChem: 47205911
            LigandBox: D03922
            NIKKAJI: J578.997D
ATOM        21
            1   P1b P    22.9629  -17.0008
            2   O1c O    22.9325  -15.6011
            3   O1c O    22.9325  -18.4005 #-
            4   O1c O    24.4094  -17.0008 #-
            5   O1c O    21.6099  -17.0008 #-
            6   Z   Ca   28.9800  -15.6800 #2+
            7   O0  O    29.1900  -18.4100 #-
            8   P1b P    22.9629  -17.0008
            9   O1c O    22.9325  -18.4005 #-
            10  O1c O    24.4094  -17.0008 #-
            11  O1c O    21.6099  -17.0008 #-
            12  O1c O    22.9325  -15.6011
            13  P1b P    22.9629  -17.0008
            14  O1c O    22.9325  -18.4005 #-
            15  O1c O    24.4094  -17.0008 #-
            16  O1c O    21.6099  -17.0008 #-
            17  O1c O    22.9325  -15.6011
            18  Z   Ca   28.9800  -15.6800 #2+
            19  Z   Ca   28.9800  -15.6800 #2+
            20  Z   Ca   28.9800  -15.6800 #2+
            21  Z   Ca   28.9800  -15.6800 #2+
BOND        12
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     8   9 1
            6     8  10 1
            7     8  11 1
            8     8  12 2
            9    13  14 1
            10   13  15 1
            11   13  16 1
            12   13  17 2
BRACKET     1    20.3700  -19.2500   20.3700  -14.7000
            1    25.4800  -14.7000   25.4800  -19.2500
            1  3
  ORIGINAL  1    1   3   4   5   2
  REPEAT    1    8   9  10  11  12  13  14  15  16  17
            2    28.1400  -16.5200   28.1400  -14.7700
            2    31.0100  -14.7700   31.0100  -16.5200
            2  5
  ORIGINAL  2    6
  REPEAT    2   18  19  20  21
///
ENTRY       D03923                      Drug
NAME        Dusting powder, absorbable (USP)
EFFICACY    Surgical aid (glove lubricant)
DBLINKS     PubChem: 47205912
///
ENTRY       D03924                      Drug
NAME        Dymanthine hydrochloride (USAN)
FORMULA     C20H43N. HCl
EXACT_MASS  333.3162
MOL_WEIGHT  334.0231
EFFICACY    Anthelmintic
DBLINKS     CAS: 1613-17-8
            PubChem: 47205913
            LigandBox: D03924
            NIKKAJI: J334.155K
ATOM        22
            1   C1a C    28.2800  -17.0100
            2   C1b C    27.0900  -16.3100
            3   C1b C    25.8300  -17.0100
            4   C1b C    24.6400  -16.3100
            5   N1c N    23.4500  -17.0100
            6   C1a C    22.2600  -16.3100
            7   C1a C    23.4500  -18.4100
            8   X   Cl   31.4300  -17.1500
            9   C1b C    25.8300  -17.0100
            10  C1b C    24.6400  -16.3100
            11  C1b C    25.8300  -17.0100
            12  C1b C    24.6400  -16.3100
            13  C1b C    25.8300  -17.0100
            14  C1b C    24.6400  -16.3100
            15  C1b C    25.8300  -17.0100
            16  C1b C    24.6400  -16.3100
            17  C1b C    25.8300  -17.0100
            18  C1b C    24.6400  -16.3100
            19  C1b C    25.8300  -17.0100
            20  C1b C    24.6400  -16.3100
            21  C1b C    25.8300  -17.0100
            22  C1b C    24.6400  -16.3100
BOND        20
            1     1   2 1
            2     5   6 1
            3     5   7 1
            4     2   3 1
            5     3   4 1
            6     4   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22   5 1
BRACKET     1    24.5000  -17.7100   24.5000  -15.8900
            1    26.1800  -15.8900   26.1800  -17.7100
            1  8
  ORIGINAL  1    3   4
  REPEAT    1    9  10  11  12  13  14  15  16  17  18  19  20  21  22
///
ENTRY       D03925                      Drug
NAME        Freeze-dried diphtheria antitoxin, equine (JP18);
            Freeze-dried diphtheria antitoxin (TN)
REMARK      Therapeutic category: 6331
            ATC code: J06AA01
            Chemical structure group: DG00668
            Product (DG00668): D03925<JP>
EFFICACY    Antitoxin
  DISEASE   Diphtheria [DS:H00343]
DBLINKS     PubChem: 47205914
///
ENTRY       D03926                      Drug
NAME        Diphtheria toxoid (JP18)
REMARK      ATC code: J07AF01
            Chemical structure group: DG00671
            Product (DG00671): D03927<JP>
            Product (mixture): D05257<JP>
EFFICACY    Toxoid
COMMENT     Component of Diphtheria and Tetanus Toxoids and Acellular Pertussis Vaccine Adsorbed
DBLINKS     PubChem: 47205915
///
ENTRY       D03927                      Drug
NAME        Adsorbed diphtheria toxoid for adult use (JP18);
            Diphtheria toxoid absorbed;
            Adsorbed diphtheria toxoid for adult use (TN)
REMARK      Therapeutic category: 6322
            ATC code: J07AF01
            Chemical structure group: DG00671
            Product (DG00671): D03927<JP>
EFFICACY    Toxoid
COMMENT     Component of Diphtheria and Tetanus Toxoids and Acellular Pertussis Vaccine Adsorbed
DBLINKS     PubChem: 47205916
///
ENTRY       D03928                      Drug
NAME        Ferucarbotran (JAN/USAN);
            Resovist (TN)
REMARK      Therapeutic category: 7290
            Product: D03928<JP>
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     PubChem: 17397990
///
ENTRY       D03929                      Drug
NAME        Ecadotril (USAN/INN)
FORMULA     C21H23NO4S
EXACT_MASS  385.1348
MOL_WEIGHT  385.4766
EFFICACY    Antihypertensive, Neprilysin inhibitor
TARGET      MME (CD10) [HSA:4311] [KO:K01389]
DBLINKS     CAS: 112573-73-6
            PubChem: 47205917
            LigandBox: D03929
            NIKKAJI: J291.384D
ATOM        27
            1   C8x C    10.7800  -15.4700
            2   C8x C    10.7800  -16.8700
            3   C8x C    11.9700  -17.5700
            4   C8x C    13.1600  -16.8700
            5   C8y C    13.1600  -15.4700
            6   C8x C    11.9700  -14.7700
            7   C1b C    15.6100  -16.8700
            8   C1c C    15.6100  -15.4700
            9   C1b C    14.3500  -14.7700
            10  N1b N    18.0600  -15.4700
            11  C5a C    16.8000  -14.7700
            12  O5a O    16.8000  -13.3700
            13  C1b C    19.2500  -14.7700
            14  C7a C    20.4400  -15.4700
            15  O7a O    21.6300  -14.7700
            16  O6a O    20.4400  -16.8700
            17  C1b C    22.8200  -15.4700
            18  C8y C    24.0100  -14.7700
            19  C8x C    25.2000  -15.4700
            20  C8x C    26.4600  -14.7700
            21  C8x C    26.4600  -13.3700
            22  C8x C    25.2700  -12.6700
            23  C8x C    24.0100  -13.3700
            24  O5a O    15.6100  -19.6700
            25  S2a S    16.8166  -17.5800
            26  C5a C    16.8166  -18.9800
            27  C1a C    18.0108  -19.6727
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 1
            8     5   9 1
            9    10  11 1
            10    8  11 1
            11    8   7 1 #Up
            12   11  12 2
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25    7  25 1
            26   25  26 1
            27   26  24 2
            28   26  27 1
///
ENTRY       D03930                      Drug
NAME        Ecalcidene (USAN/INN)
FORMULA     C29H45NO3
EXACT_MASS  455.3399
MOL_WEIGHT  455.6725
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     Vitamin D analog
            Treatment of psoriasis
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 150337-94-3
            PubChem: 47205918
            LigandBox: D03930
ATOM        33
            1   C1x C    23.6871  -15.5816
            2   C1y C    22.2882  -15.6368
            3   C1x C    21.5759  -16.7709
            4   C1y C    22.2625  -17.9899
            5   C2y C    23.6614  -18.0047
            6   C2y C    24.3737  -16.8005
            7   C2a C    24.3589  -19.2424
            8   C2b C    25.7752  -16.7874
            9   C2b C    26.9699  -16.0975
            10  O1a O    21.5391  -19.2126
            11  O1a O    21.6015  -14.3480
            12  C2y C    26.9701  -14.6890
            13  C1y C    28.1606  -14.0015
            14  C1z C    28.1605  -12.6025
            15  C1x C    26.9489  -11.9031
            16  C1x C    25.7584  -12.5905
            17  C1x C    25.7585  -13.9896
            18  C1x C    29.4912  -14.4337
            19  C1x C    30.3135  -13.3019
            20  C1y C    29.4911  -12.1701
            21  C1a C    28.1605  -11.2035
            22  C1c C    29.4966  -10.7754
            23  C1b C    30.7396  -10.0689
            24  C1a C    28.3023  -10.0747
            25  C1b C    31.9701  -10.7909
            26  C5a C    33.1741  -10.1069
            27  N1y N    34.4022  -10.8279
            28  O5a O    33.1840   -8.7059
            29  C1x C    34.3921  -12.2290
            30  C1x C    35.5986  -12.9372
            31  C1x C    36.8152  -12.2464
            32  C1x C    36.8253  -10.8454
            33  C1x C    35.6187  -10.1372
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     6   8 2
            9     8   9 1
            10    4  10 1 #Up
            11    2  11 1 #Down
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  20 1
            23   14  21 1 #Up
            24   20  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   27  33 1
///
ENTRY       D03931                      Drug
NAME        Ecallantide (USAN/INN);
            Ecallantide (genetical recombination) (JAN);
            Kalbitor (TN)
FORMULA     C305H442N88O91S8
EXACT_MASS  7049.043
MOL_WEIGHT  7053.828
SEQUENCE    EAMHSFCAFK ADDGPCRAAH PRWFFNIFTR QCEEFIYGGC EGNQNRFESL EECKKMCTRD
            (Disulfide bridge: 7-57, 16-40, 32-53)
  TYPE      Peptide
REMARK      ATC code: B06AC03
            Product: D03931<US>
EFFICACY    Plasma kallikrein inhibitor
  DISEASE   Hereditary angioedema [DS:H01006]
COMMENT     Treatment of hereditary angioedema, Reduction of blood loss during cardiothoracic surgery [plasma kallikrein inhibitor]
TARGET      KLKB1 [HSA:3818] [KO:K01324]
DBLINKS     CAS: 460738-38-9
            PubChem: 47205919
///
ENTRY       D03932                      Drug
NAME        Ecamsule (USP/INN);
            Mexoryl SX
FORMULA     C28H34O8S2
EXACT_MASS  562.1695
MOL_WEIGHT  562.6948
EFFICACY    Ultraviolet screen
COMMENT     Component of Anthelios Sx (TN)
DBLINKS     CAS: 92761-26-7
            PubChem: 47205920
            LigandBox: D03932
ATOM        38
            1   C8y C    28.9014  -14.7603
            2   C8x C    28.9014  -16.1197
            3   C8x C    30.0569  -16.7994
            4   C8y C    31.2803  -16.1197
            5   C8x C    31.2803  -14.7603
            6   C8x C    30.0569  -14.0806
            7   C2b C    27.7459  -14.0806
            8   C2b C    32.4358  -16.7994
            9   C2y C    26.5905  -14.7603
            10  C2y C    33.5912  -16.1197
            11  C1z C    23.9397  -13.8087
            12  C5x C    26.5905  -16.0517
            13  C1z C    25.3670  -15.7798
            14  C1y C    25.5030  -14.3525
            15  C1x C    24.3475  -16.5275
            16  C1x C    24.3475  -15.1002
            17  C1a C    22.6483  -13.8006
            18  C1a C    23.9437  -12.4494
            19  O5x O    27.4741  -17.0712
            20  C1b C    25.3670  -17.1392
            21  S4a S    24.2116  -17.8189
            22  O1d O    23.0561  -18.4986
            23  O1d O    23.5319  -16.6634
            24  O1d O    24.8912  -18.9744
            25  C1z C    36.2420  -17.0712
            26  C5x C    33.5912  -14.8283
            27  C1z C    34.8147  -15.1002
            28  C1y C    34.6787  -16.5275
            29  C1x C    35.8342  -14.3525
            30  C1x C    35.8342  -15.7798
            31  C1a C    37.5334  -17.0794
            32  C1a C    36.2380  -18.4306
            33  O5x O    32.7077  -13.8087
            34  C1b C    34.8147  -13.7408
            35  S4a S    35.9702  -13.0611
            36  O1d O    37.1256  -12.3814
            37  O1d O    36.6498  -14.2166
            38  O1d O    35.2905  -11.9056
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 2
            10    8  10 2
            11   12  13 1
            12   12   9 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   16  15 1
            17   11  13 1
            18   14  11 1
            19   11  17 1
            20   11  18 1
            21   12  19 2
            22   13  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 2
            26   21  24 1
            27   26  27 1
            28   26  10 1
            29   10  28 1
            30   27  29 1
            31   28  30 1
            32   30  29 1
            33   25  27 1
            34   28  25 1
            35   25  31 1
            36   25  32 1
            37   26  33 2
            38   27  34 1
            39   34  35 1
            40   35  36 2
            41   35  37 2
            42   35  38 1
///
ENTRY       D03933                      Drug
NAME        Eclanamine maleate (USAN)
FORMULA     C16H22Cl2N2O. C4H4O4
EXACT_MASS  444.1219
MOL_WEIGHT  445.3368
EFFICACY    Antidepressant
DBLINKS     CAS: 71027-14-0
            PubChem: 47205921
            LigandBox: D03933
ATOM        29
            1   C2b C    25.7730  -15.8667
            2   C2b C    24.0689  -15.8667
            3   C6a C    26.4121  -17.0738
            4   C6a C    23.4299  -17.0738
            5   O6a O    25.7730  -18.1388
            6   O6a O    27.7612  -17.0738
            7   O6a O    22.0098  -17.0738
            8   O6a O    24.0689  -18.1388
            9   C8y C    10.6490  -17.2868
            10  C8y C    10.6490  -18.7070
            11  C8x C    11.8561  -19.4169
            12  C8x C    13.1342  -18.7070
            13  C8y C    13.1342  -17.2868
            14  C8x C    11.8561  -16.5768
            15  N1c N    14.3412  -16.5768
            16  C5a C    15.5483  -17.2868
            17  C1b C    16.7554  -16.5768
            18  O5a O    15.5483  -18.7070
            19  C1a C    17.9625  -17.2868
            20  X   Cl    9.4419  -16.5768
            21  X   Cl    9.4419  -19.4169
            22  C1y C    14.3412  -15.1566
            23  C1y C    15.4773  -14.3046
            24  C1x C    15.0513  -13.0265
            25  C1x C    13.6312  -13.0265
            26  C1x C    13.2052  -14.3046
            27  N1c N    16.8264  -14.3093
            28  C1a C    17.5252  -13.1089
            29  C1a C    17.5272  -15.5328
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19    9  20 1
            20   10  21 1
            21   22  15 1 #Down
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   22  26 1
            27   23  27 1 #Up
            28   27  28 1
            29   27  29 1
///
ENTRY       D03934                      Drug
NAME        Eclazolast (USAN/INN)
FORMULA     C12H12ClNO4
EXACT_MASS  269.0455
MOL_WEIGHT  269.681
EFFICACY    Antiallergic, Mediator release inhibitor
COMMENT     leukotriene biosynthesis inhibitor
DBLINKS     CAS: 80263-73-6
            PubChem: 47205922
            LigandBox: D03934
            NIKKAJI: J22.174K
ATOM        18
            1   C8y C    27.0297  -15.8227
            2   C8y C    27.0238  -17.2264
            3   O2x O    28.3690  -15.3958
            4   C8x C    25.8249  -15.1268
            5   N5x N    28.3572  -17.6652
            6   C8x C    25.8249  -17.9225
            7   C8y C    29.1877  -16.5363
            8   C8x C    24.6084  -15.8227
            9   C8y C    24.6084  -17.2207
            10  C7a C    30.5797  -16.5306
            11  X   Cl   23.3920  -17.9165
            12  O6a O    31.2770  -17.7269
            13  O7a O    31.2820  -15.3026
            14  C1b C    32.6790  -15.2971
            15  C1b C    33.3624  -14.1024
            16  O2a O    34.7780  -14.0965
            17  C1b C    35.4866  -12.8573
            18  C1a C    36.8775  -12.8517
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11    5   7 2
            12    8   9 1
            13   10  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
///
ENTRY       D03935            Mixture   Drug
NAME        Galactose and palmitic acid;
            Levovist (TN)
COMPONENT   Alfa-D-galactopyranose [DR:D04291], Palmitic acid [DR:D05341] [CPD:C00249]
REMARK      Therapeutic category: 7290
            Product: D03935<JP>
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     PubChem: 47205923
///
ENTRY       D03936                      Drug
NAME        Econazole (USAN/INN)
FORMULA     C18H15Cl3N2O
EXACT_MASS  380.025
MOL_WEIGHT  381.6835
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08068
            ATC code: D01AC03 G01AF05
            Chemical structure group: DG00363
            Product (DG00363): D00881<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 27220-47-9
            PubChem: 47205924
            ChEBI: 4754
            LigandBox: D03936
            NIKKAJI: J10.724G
ATOM        24
            1   C8y C    31.4297  -15.4056
            2   C1c C    31.4297  -14.0060
            3   C8y C    30.2168  -16.1054
            4   C8x C    32.6486  -16.1054
            5   C1b C    32.6428  -13.3004
            6   O2a O    30.2225  -13.3004
            7   C8x C    30.2168  -17.5051
            8   X   Cl   28.9921  -15.4056
            9   C8x C    32.6486  -17.5051
            10  N4y N    33.8498  -14.0119
            11  C1b C    29.0097  -14.0060
            12  C8y C    31.4297  -18.2106
            13  C8x C    34.9890  -13.2001
            14  C8x C    34.2628  -15.3382
            15  C8y C    27.8024  -13.3004
            16  X   Cl   31.4180  -19.6046
            17  C8x C    36.0985  -14.0344
            18  N5x N    35.6584  -15.3547
            19  C8x C    26.5952  -14.0060
            20  C8x C    27.8024  -11.9007
            21  C8x C    25.3764  -13.3004
            22  C8x C    26.5952  -11.2009
            23  C8y C    25.3764  -11.9007
            24  X   Cl   24.1575  -11.2009
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
///
ENTRY       D03937                      Drug
NAME        Ecopipam hydrochloride (USAN)
FORMULA     C19H20ClNO. HCl
EXACT_MASS  349.1
MOL_WEIGHT  350.2821
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
EFFICACY    Dopamine receptor antagonist
COMMENT     Treatment of addiction disorders (selective dopamine receptor D1/D5 antagonist)
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD5 [HSA:1816] [KO:K05840]
INTERACTION  
DBLINKS     CAS: 190133-94-9
            PubChem: 47205925
            LigandBox: D03937
ATOM        23
            1   C1y C    41.0797  -23.6232
            2   N1y N    42.3245  -22.9985
            3   C1x C    43.5969  -23.5763
            4   C1x C    43.9343  -24.9217
            5   C1y C    40.7976  -25.0004
            6   C8y C    43.0932  -26.0401
            7   C8y C    41.6952  -26.0712
            8   C1x C    40.0346  -22.6962
            9   C1x C    38.7093  -23.1377
            10  C8y C    38.4273  -24.5150
            11  C8y C    39.4722  -25.4419
            12  C8x C    40.9967  -27.2809
            13  C8y C    41.6952  -28.4907
            14  C8y C    43.0921  -28.4907
            15  C8x C    43.7905  -27.2809
            16  O1a O    40.9816  -29.7271
            17  X   Cl   43.7950  -29.7078
            18  C8x C    37.1020  -24.9565
            19  C8x C    36.8217  -26.3251
            20  C8x C    37.8667  -27.2520
            21  C8x C    39.1921  -26.8105
            22  C1a C    42.3674  -21.5990
            23  X   Cl   47.9627  -25.0181
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   6 2
            18   13  16 1
            19   14  17 1
            20   10  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   11  21 2
            25    2  22 1
///
ENTRY       D03938                      Drug
NAME        Ecopladib (USAN/INN)
FORMULA     C39H33Cl3N2O5S
EXACT_MASS  746.1176
MOL_WEIGHT  748.1137
EFFICACY    Analgesic, Anti-inflammatory, Cytosolic phospholipase A2-alpha inhibitor
COMMENT     Treatment of pain and symptomatic management of arthritis
TARGET      PLA2G4A [HSA:5321] [KO:K16342]
DBLINKS     CAS: 381683-92-7
            PubChem: 47205926
            LigandBox: D03938
ATOM        50
            1   C8x C    22.4620  -20.6282
            2   C8x C    22.4620  -22.0267
            3   C8x C    23.6730  -22.7259
            4   C8x C    24.8842  -22.0267
            5   C8y C    24.8842  -20.6282
            6   C8x C    23.6730  -19.9290
            7   C8x C    27.3063  -22.0267
            8   C8y C    27.3063  -20.6282
            9   C1c C    26.0953  -19.9290
            10  C8x C    28.5175  -22.7259
            11  C8x C    29.7285  -22.0267
            12  C8x C    29.7285  -20.6282
            13  C8x C    28.5175  -19.9290
            14  N4y N    26.0953  -18.5305
            15  C8y C    27.2284  -17.7072
            16  C8y C    26.7956  -16.3752
            17  C8y C    25.3949  -16.3752
            18  C8y C    24.9621  -17.7072
            19  C8x C    24.4592  -15.3360
            20  C8y C    23.0913  -15.6266
            21  C8x C    22.6584  -16.9588
            22  C8x C    23.5942  -17.9980
            23  X   Cl   22.1390  -14.5696
            24  C1b C    28.4408  -18.4072
            25  C1b C    29.6533  -17.7072
            26  C1b C    27.4956  -15.0928
            27  C1b C    28.8956  -15.0928
            28  N1b N    30.8868  -18.4197
            29  S4a S    32.0908  -17.7246
            30  C1b C    33.2737  -18.4078
            31  C8y C    34.4674  -17.7186
            32  C8x C    35.6555  -18.4047
            33  C8y C    36.8680  -17.7048
            34  C8y C    36.8681  -16.3048
            35  C8x C    35.6800  -15.6187
            36  C8x C    34.4675  -16.3186
            37  X   Cl   38.0946  -15.5966
            38  X   Cl   38.0991  -18.4158
            39  O3c O    33.0807  -16.7347
            40  O3c O    31.1008  -16.7347
            41  O2a O    29.5875  -13.8949
            42  C8y C    31.0095  -13.8257
            43  C8x C    31.7836  -15.0269
            44  C8x C    33.1819  -15.0285
            45  C8y C    33.8219  -13.7833
            46  C8x C    33.0478  -12.5822
            47  C8x C    31.6495  -12.5806
            48  C6a C    35.2080  -13.7856
            49  O6a O    35.9689  -14.9664
            50  O6a O    35.8467  -12.5431
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 2
            26   20  23 1
            27   15  24 1
            28   24  25 1
            29   16  26 1
            30   26  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   34  37 1
            42   33  38 1
            43   29  39 2
            44   29  40 2
            45   27  41 1
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   42  47 1
            53   45  48 1
            54   48  49 2
            55   48  50 1
///
ENTRY       D03939                      Drug
NAME        Ecromeximab (USAN/INN)
EFFICACY    Antineoplastic, Anti-GD3 antibody
COMMENT     Monoclonal antibody
            Treatment of malignant melanoma
TARGET      GD3 [GL:G00113]
DBLINKS     CAS: 292819-64-8
            PubChem: 47205927
///
ENTRY       D03940                      Drug
NAME        Eculizumab (USAN/INN);
            Eculizumab (genetical recombination) (JAN);
            Soliris (TN)
REMARK      Therapeutic category: 6399
            ATC code: L04AA25
            Product: D03940<JP/US>
EFFICACY    Immunosuppressant, Anti-complement C5 antibody
  DISEASE   Paroxysmal nocturnal hemoglobinuria [DS:H01053]
            Atypical hemolytic uremic syndrome [DS:H01434]
            Generalized myasthenia gravis (AchR antibody positive) [DS:H01594]
            Neuromyelitis optica spectrum disorder (AQP4 antibody positive) [DS:H01491]
COMMENT     Monoclonal antibody
TARGET      C5 [HSA:727] [KO:K03994]
INTERACTION  
DBLINKS     CAS: 219685-50-4
            PubChem: 47205928
///
ENTRY       D03941                      Drug
NAME        Edaglitazone sodium (USAN)
FORMULA     C24H19N2O4S2. Na
EXACT_MASS  486.0684
MOL_WEIGHT  486.5384
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Treatment of type 2 diabetes
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 369631-81-2
            PubChem: 47205929
            LigandBox: D03941
ATOM        33
            1   C1y C    33.8533  -21.0740
            2   C5x C    33.8533  -22.4863
            3   N1x N    35.1949  -22.9099 #-
            4   C5x C    36.0423  -21.7801
            5   S2x S    35.1949  -20.6503
            6   O5x O    37.4545  -21.7801
            7   O5x O    32.7234  -23.3336
            8   C1b C    32.6528  -20.3679
            9   C8y C    31.4524  -21.0740
            10  C8y C    30.2236  -20.3779
            11  C8y C    29.0770  -21.0939
            12  C8y C    29.0179  -22.5061
            13  C8x C    30.2466  -23.2023
            14  C8x C    31.4639  -22.4863
            15  O2a O    27.8172  -23.1725
            16  C1b C    26.6400  -22.4661
            17  C1b C    25.4050  -23.1515
            18  C8y C    24.1622  -22.4062
            19  C8y C    24.2037  -21.0036
            20  O2x O    22.8840  -20.5325
            21  C8y C    22.0282  -21.6419
            22  N5x N    22.8188  -22.7987
            23  C1a C    25.3532  -20.2184
            24  C8y C    20.6491  -21.6728
            25  C8x C    19.9003  -20.4412
            26  C8x C    18.4884  -20.4732
            27  C8x C    17.8101  -21.7118
            28  C8x C    18.5589  -22.9435
            29  C8x C    19.9708  -22.9116
            30  S2x S    29.8970  -19.0660
            31  C8x C    28.5484  -18.9713
            32  C8x C    28.0417  -20.2246
            33  Z   Na   36.1200  -24.2900 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     2   7 2
            8     8   1 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   18  22 1
            25   19  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   10  30 1
            34   30  31 1
            35   31  32 2
            36   11  32 1
///
ENTRY       D03942                      Drug
NAME        Edatrexate (USAN/INN)
FORMULA     C22H25N7O5
EXACT_MASS  467.1917
MOL_WEIGHT  467.4778
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 80576-83-6
            PubChem: 47205930
            LigandBox: D03942
            NIKKAJI: J153.931K
ATOM        34
            1   C8y C    22.8200  -18.2700
            2   C8y C    22.8200  -16.8700
            3   N5x N    24.0800  -18.9700
            4   C8y C    21.6300  -18.9700
            5   N5x N    24.0800  -16.1700
            6   N5x N    21.6300  -16.1700
            7   C8y C    25.3400  -18.2700
            8   N5x N    20.5100  -18.2700
            9   N1a N    21.6300  -20.3700
            10  C8x C    25.3400  -16.8700
            11  C8y C    20.5100  -16.8700
            12  C1b C    26.5300  -18.9700
            13  N1a N    19.3200  -16.1700
            14  C1c C    27.7200  -18.2700
            15  C1b C    27.7200  -16.9400
            16  C1a C    28.9800  -16.2400
            17  C8y C    28.9800  -18.9700
            18  C8x C    28.9800  -20.4400
            19  C8x C    30.1700  -21.1400
            20  C8y C    31.4300  -20.3700
            21  C8x C    31.4300  -18.9700
            22  C8x C    30.1700  -18.2700
            23  C5a C    32.6200  -21.0700
            24  N1b N    33.8100  -20.4400
            25  O5a O    32.6200  -22.5400
            26  C1c C    34.9300  -21.1400
            27  C1b C    36.1900  -20.5100
            28  C1b C    37.3800  -21.2800
            29  C6a C    35.0000  -22.6100
            30  O6a O    33.7400  -23.2400
            31  O6a O    36.1200  -23.3100
            32  C6a C    38.6400  -20.5800
            33  O6a O    39.8300  -21.3500
            34  O6a O    38.7100  -19.2500
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15    8  11 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 1 #Up
            32   29  30 2
            33   29  31 1
            34   28  32 1
            35   32  33 1
            36   32  34 2
///
ENTRY       D03943                      Drug
NAME        Edetate calcium disodium (USP);
            Calcium sodium edetate hydrate (JP18);
            Sodium calcium edetate (INN);
            Calcium disodium edetate hydrate;
            Edetate calcium disodium;
            Calcium disodium versenate (TN)
FORMULA     C10H12N2O8. 2Na. Ca. xH2O
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      Therapeutic category: 3921
            ATC code: V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Antidote (lead), Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 23411-34-9
            PubChem: 47205931
            LigandBox: D03943
ATOM        24
            1   Z   Na   38.8500  -33.4600 #+
            2   O0  O    39.9700  -37.1000
            3   N1c N    29.6100  -35.5600
            4   C1b C    30.8000  -34.8600
            5   C1b C    28.4200  -34.8600
            6   C1b C    29.6100  -36.9600
            7   C1b C    31.9900  -35.5600
            8   C6a C    28.4200  -33.4600
            9   C6a C    28.4200  -37.6600
            10  N1c N    33.1800  -34.8600
            11  O6a O    27.1600  -32.8300 #-
            12  O6a O    29.6100  -32.8300
            13  O6a O    28.4200  -39.2700 #-
            14  O6a O    27.1600  -36.9600
            15  C1b C    34.4400  -35.5600
            16  C1b C    33.1800  -33.4600
            17  C6a C    34.4400  -36.9600
            18  C6a C    34.4400  -32.8300
            19  O6a O    35.6300  -37.6600 #-
            20  O6a O    33.1800  -37.6600
            21  O6a O    35.6300  -33.4600 #-
            22  O6a O    34.4400  -31.5000
            23  Z   Ca   25.2700  -35.2800 #2+
            24  Z   Na   38.8500  -33.4600 #+
BOND        19
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     4   7 1
            5     5   8 1
            6     6   9 1
            7     7  10 1
            8     8  11 1
            9     8  12 2
            10    9  13 1
            11    9  14 2
            12   10  15 1
            13   10  16 1
            14   15  17 1
            15   16  18 1
            16   17  19 1
            17   17  20 2
            18   18  21 1
            19   18  22 2
BRACKET     1    37.8000  -34.4400   37.8000  -32.4800
            1    40.3200  -32.4800   40.3200  -34.4400
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
            2    37.6600  -38.0800   37.6600  -36.1200
            2    40.8100  -36.1200   40.8100  -38.0800
            2  x
  ORIGINAL  2    2
  REPEAT    2 
///
ENTRY       D03944                      Drug
NAME        Edetate dipotassium (USAN);
            Edetate dipotassium dihydrate
FORMULA     C10H14N2O8. 2K. 2H2O
EXACT_MASS  404.0236
MOL_WEIGHT  404.4539
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 25102-12-9
            PubChem: 47205932
            LigandBox: D03944
            NIKKAJI: J37.280C
ATOM        24
            1   Z   K    22.5598  -25.1367 #+
            2   Z   K    33.2459  -19.2485 #+
            3   O0  O    36.4731  -21.6184
            4   N1c N    25.8300  -21.3500
            5   C1b C    27.0200  -20.6500
            6   C1b C    24.6400  -20.6500
            7   C1b C    25.8300  -22.7500
            8   C1b C    28.2100  -21.3500
            9   C6a C    24.6400  -19.2500
            10  C6a C    24.6400  -23.4500
            11  N1c N    29.4000  -20.6500
            12  O6a O    23.3800  -18.5500
            13  O6a O    25.8300  -18.5500
            14  O6a O    24.6400  -25.0600 #-
            15  O6a O    23.3800  -22.7500
            16  C1b C    30.6600  -21.3500
            17  C1b C    29.4000  -19.2500
            18  C6a C    30.6600  -22.7500
            19  C6a C    30.6600  -18.5500
            20  O6a O    31.8500  -23.4500
            21  O6a O    29.4000  -23.4500
            22  O6a O    31.8500  -19.2500 #-
            23  O6a O    30.6600  -17.2200
            24  O0  O    36.4700  -23.1700
BOND        19
            1     4   5 1
            2     4   6 1
            3     4   7 1
            4     5   8 1
            5     6   9 1
            6     7  10 1
            7     8  11 1
            8     9  12 1
            9     9  13 2
            10   10  14 1
            11   10  15 2
            12   11  16 1
            13   11  17 1
            14   16  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 2
            18   19  22 1
            19   19  23 2
///
ENTRY       D03945                      Drug
NAME        Disodium edetate;
            Edetate disodium anhydrous;
            Disodium edetate (TN);
            Endrate (TN)
FORMULA     C10H14N2O8. 2Na
EXACT_MASS  336.0546
MOL_WEIGHT  336.2063
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: S01XA05 V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 139-33-3
            PubChem: 51091232
            ChEBI: 64734
            LigandBox: D03945
            NIKKAJI: J37.279J
ATOM        22
            1   N1c N    24.2900  -21.4200
            2   C1b C    25.4800  -20.7200
            3   C1b C    23.1000  -20.7200
            4   C1b C    24.2900  -22.8200
            5   C1b C    26.6700  -21.4200
            6   C6a C    23.1000  -19.3200
            7   C6a C    23.1000  -23.5200
            8   N1c N    27.8600  -20.7200
            9   O6a O    21.9100  -18.6200
            10  O6a O    24.2900  -18.6200
            11  O6a O    23.1000  -25.0600 #-
            12  O6a O    21.9100  -22.8200
            13  C1b C    29.1200  -21.4200
            14  C1b C    27.8600  -19.3200
            15  C6a C    29.1200  -22.8200
            16  C6a C    29.1200  -18.6200
            17  O6a O    30.3100  -23.5200
            18  O6a O    27.8600  -23.5200
            19  O6a O    30.3100  -19.3200 #-
            20  O6a O    29.1200  -17.2900
            21  Z   Na   32.2000  -19.2500 #+
            22  Z   Na   20.0200  -24.9900 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
///
ENTRY       D03946                      Drug
NAME        Edetate sodium (USAN)
FORMULA     C10H12N2O8. 4Na
EXACT_MASS  380.0184
MOL_WEIGHT  380.17
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: S01XA05 V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 64-02-8
            PubChem: 47205933
            LigandBox: D03946
            NIKKAJI: J8.622C
ATOM        24
            1   N1c N    24.2900  -21.4200
            2   C1b C    25.4800  -20.7200
            3   C1b C    23.1000  -20.7200
            4   C1b C    24.2900  -22.8200
            5   C1b C    26.6700  -21.4200
            6   C6a C    23.1000  -19.3200
            7   C6a C    23.1000  -23.5200
            8   N1c N    27.8600  -20.7200
            9   O6a O    21.9100  -18.6200 #-
            10  O6a O    24.2900  -18.6200
            11  O6a O    23.1000  -25.0600 #-
            12  O6a O    21.9100  -22.8200
            13  C1b C    29.1200  -21.4200
            14  C1b C    27.8600  -19.3200
            15  C6a C    29.1200  -22.8200
            16  C6a C    29.1200  -18.6200
            17  O6a O    30.3100  -23.5200 #-
            18  O6a O    27.8600  -23.5200
            19  O6a O    30.3100  -19.3200 #-
            20  O6a O    29.1200  -17.2900
            21  Z   Na   31.9900  -19.2500 #+
            22  Z   Na   19.8800  -24.9900 #+
            23  Z   Na   32.0600  -24.8500 #+
            24  Z   Na   19.8545  -19.5530 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
///
ENTRY       D03947                      Drug
NAME        Edetate trisodium (USAN)
FORMULA     C10H13N2O8. 3Na
EXACT_MASS  358.0365
MOL_WEIGHT  358.1881
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: S01XA05 V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 150-38-9
            PubChem: 47205934
            LigandBox: D03947
            NIKKAJI: J10.138I
ATOM        23
            1   N1c N    25.9000  -21.4200
            2   C1b C    27.0900  -20.7200
            3   C1b C    24.7100  -20.7200
            4   C1b C    25.9000  -22.8200
            5   C1b C    28.2800  -21.4200
            6   C6a C    24.7100  -19.3200
            7   C6a C    24.7100  -23.5200
            8   N1c N    29.4700  -20.7200
            9   O6a O    23.5200  -18.6200 #-
            10  O6a O    25.9000  -18.6200
            11  O6a O    24.7100  -25.0600 #-
            12  O6a O    23.5200  -22.8200
            13  C1b C    30.7300  -21.4200
            14  C1b C    29.4700  -19.3200
            15  C6a C    30.7300  -22.8200
            16  C6a C    30.7300  -18.6200
            17  O6a O    31.9200  -23.5200
            18  O6a O    29.4700  -23.5200
            19  O6a O    31.9200  -19.3200 #-
            20  O6a O    30.7300  -17.2900
            21  Z   Na   33.6000  -19.2500 #+
            22  Z   Na   21.4900  -24.9900 #+
            23  Z   Na   21.4900  -19.5300 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
///
ENTRY       D03948                      Drug
NAME        Edetol (USAN);
            Neutrol TE (TN)
FORMULA     C14H32N2O4
EXACT_MASS  292.2362
MOL_WEIGHT  292.4149
EFFICACY    Pharmaceutic aid (alkalizing)
DBLINKS     CAS: 102-60-3
            PubChem: 47205935
            LigandBox: D03948
            NIKKAJI: J5.514J
ATOM        20
            1   N1c N    25.7385   -9.1786
            2   C1b C    26.9465   -8.4884
            3   C1b C    24.5374   -8.4884
            4   C1b C    25.7385  -10.5715
            5   C1b C    28.1476   -9.1786
            6   C1c C    24.5374   -7.0955
            7   C1c C    24.5374  -11.2681
            8   N1c N    29.3555   -8.4884
            9   O1a O    23.3361   -6.3989
            10  C1a C    25.7385   -6.3989
            11  O1a O    24.5374  -12.8631
            12  C1a C    23.3361  -10.5715
            13  C1b C    30.5566   -9.1786
            14  C1b C    29.3555   -7.0955
            15  C1c C    30.5566  -10.5715
            16  C1c C    30.5566   -6.3989
            17  O1a O    31.7579  -11.2681
            18  C1a C    29.3555  -11.2681
            19  O1a O    31.7579   -7.0955
            20  C1a C    30.5566   -5.0124
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
///
ENTRY       D03949                      Drug
NAME        Edifoligide sodium (USAN);
            Edifoligide
FORMULA     C272H318N106O138P26S26. 26Na
EXACT_MASS  9510.4381
MOL_WEIGHT  9516.8045
EFFICACY    Antivaricose
COMMENT     Treatment of autogenous vein grafts to prevent graft failure (oligonucleotide used with a pressure mediated device for ex vivo delivery to vein grafts)
DBLINKS     CAS: 328538-04-1
            PubChem: 47205936
///
ENTRY       D03950                      Drug
NAME        Edifolone acetate (USAN)
FORMULA     C24H37NO4. C2H4O2
EXACT_MASS  463.2934
MOL_WEIGHT  463.6068
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 90733-42-9
            PubChem: 47205937
            LigandBox: D03950
ATOM        33
            1   C1x C    15.7560  -17.6510
            2   C1z C    15.7560  -19.0531
            3   C1x C    16.9703  -19.7542
            4   C2y C    18.1846  -19.0531
            5   C1z C    18.1846  -17.6510
            6   C1x C    16.9703  -16.9499
            7   C2x C    19.3989  -19.7542
            8   C1x C    20.6132  -19.0531
            9   C1y C    20.6132  -17.6510
            10  C1y C    19.3989  -16.9499
            11  C1y C    21.8276  -16.9499
            12  C1z C    21.8276  -15.5477
            13  C1x C    20.6132  -14.8466
            14  C1x C    19.3989  -15.5477
            15  C1x C    23.1611  -17.3831
            16  C1x C    23.9853  -16.2488
            17  C1z C    23.1611  -15.1144
            18  O2x O    14.3538  -19.0531
            19  C1x C    13.9205  -20.3867
            20  C1x C    15.0549  -21.2109
            21  O2x O    16.1892  -20.3867
            22  O2x O    24.5582  -15.2589
            23  C1x C    25.1291  -13.9783
            24  C1x C    24.0876  -13.0395
            25  O2x O    22.8730  -13.7399
            26  C1b C    18.1846  -16.2488
            27  C1b C    16.9893  -15.5584
            28  N1a N    15.8010  -16.2444
            29  C1a C    21.8276  -14.1477
            30  C1a C    27.2299  -19.4952
            31  C6a C    28.4234  -18.7930
            32  O6a O    29.6169  -19.4952
            33  O6a O    28.4234  -17.3888
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24    2  18 1 #Up
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   17  22 1 #Up
            29    5  26 1 #Up
            30    2  21 1 #Down
            31   17  25 1 #Down
            32   26  27 1
            33   27  28 1
            34   12  29 1 #Up
            35   30  31 1
            36   31  32 1
            37   31  33 2
///
ENTRY       D03951                      Drug
NAME        Edobacomab (USAN/INN);
            E5 (TN)
EFFICACY    Antibacterial, Antiendotoxin
COMMENT     Monoclonal antibody
DBLINKS     CAS: 141410-98-2
            PubChem: 47205938
///
ENTRY       D03952                      Drug
NAME        Edodekin alfa (USAN/INN)
SEQUENCE    (40 kDa subunit of rHuIL-12) IWELKKDVYV VELDWYPDAP GEMVVLTCDT
            PEEDGITWTL DQSSEVLGSG KTLTIQVKEF GDAGQYTCHK GGEVLSHSLL LLHKKEDGIW
            STDILKDQKE PKNKTFLRCE AKNYSGRFTC WWLTTISTDL TFSVKSSRGS SDPQGVTCGA
            ATLSAERVRG DNKEYEYSVE CQEDSACPAA EESLPIEVMV DAVHKLKYEN YTSSFFIRDI
            IKPDPPKNLQ LKPLKNSRQV EVSWEYPDTW STPHSYFSLT FCVQVQGKSK REKKDRVFTD
            KTSATVICRK NASISVRAQD RYYSSSWSEW ASVPCS
            (35 kDa subunit of rHuIL-12) RNLPVATPDP GMFPCLHHSQ NLLRAVSNML
            QKARQTLEFY PCTSEEIDHE DITKDKTSTV EACLPLELTK NESCLNSRET SFITNGSCLA
            SRKTSFMMAL CLSSIYEDLK MYQVEFKTMN AKLLMDPKRQ IFLDQNMLAV IDELMQALNF
            NSETVPQKSS LEEPDFYKTK IKLCILLHAF RIRAVTIDRV TSYLNAS
  TYPE      Peptide
EFFICACY    Antiasthmatic
COMMENT     interleukin 12 (IL12) [HSA:3592 3593] [KO:K05406 K05425] analog
DBLINKS     CAS: 187348-17-0
            PubChem: 47205939
///
ENTRY       D03953                      Drug
NAME        Edonentan (USAN);
            Edonentan monohydrate
FORMULA     C28H32N4O5S. H2O
EXACT_MASS  554.2199
MOL_WEIGHT  554.6578
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
EFFICACY    Vasodilator, Endothelin receptor type A antagonist
COMMENT     Treatment of heart failure
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 264609-13-4
            PubChem: 47205940
            LigandBox: D03953
ATOM        39
            1   C8x C    28.4872  -18.5924
            2   C8x C    28.4872  -20.0006
            3   C8x C    29.7067  -20.7046
            4   C8x C    30.9262  -20.0006
            5   C8y C    30.9262  -18.5924
            6   C8y C    29.7067  -17.8883
            7   S4a S    32.1645  -17.8773
            8   N1b N    33.3767  -18.5770
            9   C8y C    34.5659  -17.8902
            10  C8y C    35.8754  -18.3369
            11  C8y C    36.7045  -17.2265
            12  O2x O    35.9046  -16.0949
            13  N5x N    34.5812  -16.5060
            14  C1a C    38.0753  -17.2438
            15  C1a C    36.2910  -19.6751
            16  O3c O    33.1602  -16.8815
            17  O3c O    31.1688  -16.8815
            18  C8y C    29.7067  -16.4804
            19  C8x C    30.9092  -15.7859
            20  C8x C    30.9090  -14.3777
            21  C8y C    29.6895  -13.6739
            22  C8x C    28.4870  -14.3683
            23  C8y C    28.4871  -15.7764
            24  C8y C    29.6894  -12.2558
            25  O2x O    30.8250  -11.4305
            26  C8x C    30.3911  -10.0953
            27  C8x C    28.9872  -10.0955
            28  N5x N    28.5535  -11.4307
            29  C1b C    27.2679  -16.4805
            30  N1c N    26.0651  -15.7861
            31  C5a C    24.8712  -16.4756
            32  C1a C    26.0648  -14.3683
            33  C1b C    23.6726  -15.7836
            34  O5a O    24.8712  -17.8881
            35  C1d C    22.4766  -16.4743
            36  C1a C    21.2742  -17.1687
            37  C1a C    21.7817  -15.2705
            38  C1a C    23.1896  -17.7094
            39  O0  O    36.8779  -13.1710
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   10  15 1
            17    7  16 2
            18    7  17 2
            19    6  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   23  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   33  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1
///
ENTRY       D03954                      Drug
NAME        Edotecarin (USAN/INN)
FORMULA     C29H28N4O11
EXACT_MASS  608.1755
MOL_WEIGHT  608.5528
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Rebeccamycin [CPD:C19701] derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 174402-32-5
            PubChem: 47205941
            LigandBox: D03954
ATOM        44
            1   N4y N    20.4432  -12.4784
            2   C1y C    19.6245  -14.2662
            3   C1y C    20.3123  -15.4346
            4   O2x O    18.3181  -14.2668
            5   C1y C    19.6254  -16.6035
            6   C1y C    17.6310  -15.4358
            7   C1y C    18.3191  -16.6041
            8   O1a O    20.3133  -17.7034
            9   C1b C    16.2562  -15.4363
            10  O1a O    17.5633  -17.7734
            11  O1a O    21.6873  -15.4341
            12  O1a O    15.5693  -16.6272
            13  C8y C    21.7637  -11.9085
            14  C8y C    21.7442  -10.5509
            15  C8y C    20.1934  -10.2833
            16  C8y C    19.5245  -11.4756
            17  C8y C    19.4858   -9.0921
            18  C8y C    18.1002   -9.1090
            19  C8y C    17.4315  -10.3013
            20  C8y C    18.1390  -11.4927
            21  C5x C    19.8385   -7.7518
            22  N1y N    18.7428   -7.0023
            23  C5x C    17.7398   -7.8092
            24  C8y C    15.9395  -10.6062
            25  C8y C    15.9519  -11.9860
            26  N4x N    17.2246  -12.5339
            27  C8x C    22.8806  -12.6541
            28  C8y C    24.1898  -11.9988
            29  C8x C    24.2402  -10.5711
            30  C8x C    22.9832   -9.8958
            31  C8x C    14.7194   -9.9163
            32  C8x C    13.5119  -10.6280
            33  C8y C    13.5243  -12.0078
            34  C8x C    14.7444  -12.6976
            35  O1a O    25.3765  -12.7206
            36  O1a O    12.2968  -12.7309
            37  N1b N    18.7746   -5.6011
            38  C1c C    17.4618   -4.9280
            39  C1b C    16.2590   -5.6673
            40  C1b C    17.4234   -3.5000
            41  O1a O    16.1977   -2.8356
            42  O1a O    15.0143   -4.9934
            43  O5x O    16.3898   -7.3742
            44  O5x O    21.1194   -7.2746
BOND        50
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   9 1 #Up
            8     7  10 1 #Down
            9     6   7 1
            10    3  11 1 #Down
            11    5   8 1 #Up
            12    9  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17    1  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  18 1
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   20  26 1
            31   13  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   14  30 2
            36   24  31 2
            37   31  32 1
            38   32  33 2
            39   33  34 1
            40   25  34 2
            41   28  35 1
            42   33  36 1
            43   22  37 1
            44   37  38 1
            45   38  39 1
            46   38  40 1
            47   40  41 1
            48   39  42 1
            49   23  43 2
            50   21  44 2
///
ENTRY       D03955                      Drug
NAME        Edotreotide (USAN/INN)
FORMULA     C65H92N14O18S2
EXACT_MASS  1420.6155
MOL_WEIGHT  1421.639
EFFICACY    Diagnostic aid
COMMENT     Diagnosis and staging of tumors expressing somatostatin receptors
DBLINKS     CAS: 204318-14-9
            PubChem: 47205942
            LigandBox: D03955
ATOM        99
            1   C1y C    18.8300  -16.6600
            2   C5x C    18.8300  -17.9900
            3   N1x N    19.9500  -18.6900
            4   S3x S    21.1400  -16.6600
            5   C1x C    19.9500  -16.0300
            6   C1x C    23.4500  -16.6600
            7   S3x S    22.2600  -16.0300
            8   O5x O    24.6400  -18.6900
            9   O5x O    25.7600  -17.9900
            10  N1x N    25.7600  -16.6600
            11  C1y C    24.6400  -16.0300
            12  C5x C    26.8800  -18.6900
            13  N1x N    28.1400  -17.9900
            14  C1y C    28.1400  -16.6600
            15  C5x C    26.8800  -16.0300
            16  C5x C    24.6400  -20.0200
            17  N1x N    25.7600  -20.6500
            18  C1y C    26.8800  -20.0200
            19  N1x N    22.2600  -20.0200
            20  C1y C    23.4500  -20.6500
            21  C1y C    19.9500  -20.0200
            22  C5x C    21.1400  -20.6500
            23  C5a C    24.6400  -14.7000
            24  O5a O    25.7600  -14.0000
            25  N1b N    23.5200  -14.0000
            26  C1c C    23.5200  -12.6700
            27  C1b C    24.6400  -11.9700
            28  C1c C    22.3300  -11.9700
            29  O1a O    25.7600  -12.6700
            30  C1a C    21.2100  -12.6700
            31  O1a O    22.3300  -10.6400
            32  O5x O    26.8800  -14.7000
            33  C1c C    29.2600  -16.0300
            34  C1a C    30.3800  -16.6600
            35  O1a O    29.2600  -14.7000
            36  C1b C    28.0700  -20.6500
            37  C1b C    29.1900  -20.0200
            38  C1b C    30.3100  -20.6500
            39  C1b C    31.4300  -20.0200
            40  N1a N    32.5500  -20.6500
            41  C1b C    23.4500  -22.0500
            42  O5x O    21.1400  -22.0500
            43  C1b C    18.8300  -20.6500
            44  C8y C    18.8300  -22.0500
            45  C8x C    17.7100  -22.6800
            46  C8x C    17.7100  -24.0100
            47  C8y C    18.8300  -24.7100
            48  C8x C    19.9500  -24.0100
            49  C8x C    19.9500  -22.6800
            50  O1a O    18.8300  -26.0400
            51  O5x O    17.7100  -18.6900
            52  N1b N    17.7100  -16.0300
            53  C5a C    16.5200  -16.6600
            54  C1c C    15.4000  -16.0300
            55  O5a O    16.5200  -17.9900
            56  C1b C    14.2800  -16.6600
            57  C8y C    14.2800  -17.9900
            58  C8x C    13.0900  -18.6900
            59  C8x C    13.0900  -20.0200
            60  C8x C    14.2800  -20.6500
            61  C8x C    15.4000  -20.0200
            62  C8x C    15.4000  -18.6900
            63  C8y C    24.6400  -22.7500
            64  C8y C    25.1300  -24.0800
            65  C8y C    26.5300  -24.0800
            66  N4x N    26.9500  -22.6800
            67  C8x C    25.7600  -21.9100
            68  C8x C    24.4300  -25.2700
            69  C8x C    25.1300  -26.4600
            70  C8x C    26.5300  -26.4600
            71  C8x C    27.2300  -25.2700
            72  N1b N    15.4000  -14.6300
            73  C5a C    16.5900  -13.9300
            74  O5a O    17.7800  -14.6300
            75  C1b C    16.5900  -12.5300
            76  N1y N    15.4000  -11.8300
            77  C1x C    14.4900  -13.5800
            78  C1x C    13.3000  -13.5800
            79  N1y N    13.0900  -12.3200
            80  C1x C    11.8300  -11.8300
            81  C1x C    11.8300  -10.7100
            82  C1x C    17.2900  -11.1300
            83  C1x C    17.2900   -9.8000
            84  N1y N    16.1000   -9.4500
            85  C1x C    15.8200   -8.1900
            86  C1x C    14.6300   -8.1900
            87  N1y N    13.5800   -9.8000
            88  C1b C    17.2900   -8.7500
            89  C6a C    18.4800   -9.4500
            90  O6a O    19.6700   -8.7500
            91  O6a O    18.4800  -10.8500
            92  C6a C    10.7100  -12.3200
            93  C1b C    11.9000  -13.0200
            94  O6a O     9.5200  -13.0200
            95  O6a O    10.7100  -10.9200
            96  C1b C    12.3900   -9.1000
            97  C6a C    12.3900   -7.7000
            98  O6a O    13.5800   -7.0000
            99  O6a O    11.2000   -7.0000
BOND        104
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7    10  11 1
            8     6  11 1
            9     9  12 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14    8  16 2
            15   16  17 1
            16   17  18 1
            17   18  12 1
            18   19  20 1
            19   16  20 1
            20    3  21 1
            21   21  22 1
            22   19  22 1
            23   11  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1 #Up
            28   26  28 1
            29   27  29 1
            30   28  30 1
            31   28  31 1 #Up
            32   15  32 2
            33   14  33 1
            34   33  34 1
            35   33  35 1
            36   18  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   20  41 1
            42   22  42 2
            43   21  43 1
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   44  49 1
            51   47  50 1
            52    2  51 2
            53    1  52 1
            54   52  53 1
            55   53  54 1
            56   53  55 2
            57   54  56 1
            58   56  57 1
            59   57  58 2
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   57  62 1
            65   41  63 1
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 1
            70   63  67 2
            71   64  68 1
            72   68  69 2
            73   69  70 1
            74   70  71 2
            75   65  71 1
            76   54  72 1
            77   72  73 1
            78   73  74 2
            79   73  75 1
            80   75  76 1
            81   80  81 1
            82   81  87 1
            83   77  78 1
            84   82  83 1
            85   83  84 1
            86   78  79 1
            87   84  85 1
            88   85  86 1
            89   79  80 1
            90   86  87 1
            91   77  76 1
            92   82  76 1
            93   88  89 1
            94   88  84 1
            95   89  90 1
            96   89  91 2
            97   92  93 1
            98   93  79 1
            99   92  94 1
            100  92  95 2
            101  87  96 1
            102  96  97 1
            103  97  98 1
            104  97  99 2
///
ENTRY       D03956                      Drug
NAME        Edoxudine (USAN/INN)
FORMULA     C11H16N2O5
EXACT_MASS  256.1059
MOL_WEIGHT  256.2551
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: D06BB09
EFFICACY    Antiviral, DNA polymerase inhibitor
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 15176-29-1
            PubChem: 47205943
            LigandBox: D03956
            NIKKAJI: J975J
ATOM        18
            1   C1y C    39.4955  -23.1956
            2   C1x C    40.8983  -23.1956
            3   C1y C    41.3318  -21.8614
            4   O2x O    40.1969  -21.0369
            5   C1y C    39.0620  -21.8614
            6   C1b C    37.7397  -21.4318
            7   N4y N    42.6511  -21.4365
            8   O1a O    36.6933  -22.3739
            9   O1a O    38.6708  -24.3305
            10  C8y C    43.7148  -22.3571
            11  N4x N    45.0427  -21.9048
            12  C8y C    45.3147  -20.5285
            13  C8y C    44.2551  -19.6014
            14  C8x C    42.9272  -20.0538
            15  O5x O    43.4466  -23.7135
            16  O5x O    46.6249  -20.0824
            17  C1b C    44.5281  -18.2209
            18  C1a C    45.8412  -17.7731
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     6   8 1
            9     1   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16   10  15 2
            17   12  16 2
            18   13  17 1
            19   17  18 1
///
ENTRY       D03957                      Drug
NAME        Edratide (USAN/INN)
FORMULA     C111H149N27O28
EXACT_MASS  2308.1065
MOL_WEIGHT  2309.5349
SEQUENCE    Gly Tyr Tyr Trp Ser Trp Ile Arg Gln Pro Pro Gly Lys Gly Glu Glu
            Trp Ile Gly
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Treatment of systemic lupus erythematosus
DBLINKS     CAS: 433922-67-9
            PubChem: 47205944
///
ENTRY       D03958                      Drug
NAME        Edrecolomab (USAN/INN);
            Panorex (TN)
REMARK      ATC code: L01FX01
EFFICACY    Antineoplastic (adjunct), Anti-EpCAM antibody
COMMENT     Monoclonal antibody
TARGET      EPCAM (CD326) [HSA:4072] [KO:K06737]
INTERACTION  
DBLINKS     CAS: 156586-89-9
            PubChem: 47205945
            NIKKAJI: J2.104.930A
///
ENTRY       D03959                      Drug
NAME        Efalizumab (USAN/INN);
            Raptiva (TN)
REMARK      ATC code: L04AA21
EFFICACY    Antipsoriatic, Immunosuppressant, Anti-CD11a antibody
COMMENT     Monoclonal antibody
            Treatment of transplant rejections
TARGET      ITGAL (CD11A) [HSA:3683] [KO:K05718]
INTERACTION  
DBLINKS     CAS: 214745-43-4
            PubChem: 47205946
///
ENTRY       D03960            Mixture   Drug
NAME        Aspirin and dialuminate;
            Aspirin, aluminum glycinate and magnesium carbonate;
            Bufferin (TN)
COMPONENT   Aspirin [DR:D00109], Magnesium carbonate [DR:D01446], Dihydroxyaluminum aminoacetate [DR:D02012]
REMARK      Therapeutic category: 1143 3399
            ATC code: N02BA51
            Product: D03960<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antiplatelet
COMMENT     dialuminate = aluminum glycinate : magnesium carbonate = 1 : 2
INTERACTION  
DBLINKS     PubChem: 17397991
///
ENTRY       D03961                      Drug
NAME        Efaproxiral (USAN/INN)
FORMULA     C20H23NO4
EXACT_MASS  341.1627
MOL_WEIGHT  341.4009
REMARK      ATC code: L01XD06
            Chemical structure group: DG00709
EFFICACY    Radiosensitizer
COMMENT     Enhancement of radiation therapy (synthetic allosteric modifier of hemoglobin)
INTERACTION  
DBLINKS     CAS: 131179-95-8
            PubChem: 47205947
            PDB-CCD: RQ3
            LigandBox: D03961
ATOM        25
            1   C8x C    10.6400  -15.8200
            2   C8y C    10.6400  -17.2200
            3   C8x C    11.8524  -17.9200
            4   C8y C    13.0649  -17.2200
            5   C8x C    13.0649  -15.8200
            6   C8y C    11.8524  -15.1200
            7   C1a C    11.8524  -13.7202
            8   C1a C     9.4276  -17.9200
            9   N1b N    14.2960  -17.9310
            10  C5a C    15.5012  -17.2353
            11  C1b C    16.6835  -17.9181
            12  O5a O    15.5016  -15.8204
            13  C8y C    17.8775  -17.2288
            14  C8x C    19.0654  -17.9148
            15  C8x C    20.2779  -17.2149
            16  C8y C    20.2780  -15.8149
            17  C8x C    19.0901  -15.1289
            18  C8x C    17.8776  -15.8288
            19  O2a O    21.5046  -15.1066
            20  C1d C    22.7118  -15.8036
            21  C6a C    23.8933  -15.1214
            22  O6a O    25.0875  -15.8111
            23  O6a O    23.8933  -13.7202
            24  C1a C    21.7218  -16.7935
            25  C1a C    23.7017  -16.7935
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   20  25 1
///
ENTRY       D03962                      Drug
NAME        Efaproxiral sodium (USAN)
FORMULA     C20H22NO4. Na
EXACT_MASS  363.1447
MOL_WEIGHT  363.3827
REMARK      ATC code: L01XD06
            Chemical structure group: DG00709
EFFICACY    Radiosensitizer
COMMENT     Treatment of clinical conditions characterized by tissue hypoxia including cardiovascular, surgical, and critical care conditions, Adjunctive treatment in standard radiation therapy and chemotherapy (synthetic allosteric modifier of hemoglobin)
INTERACTION  
DBLINKS     CAS: 170787-99-2
            PubChem: 47205948
            LigandBox: D03962
ATOM        26
            1   C8x C    15.1580  -16.9966
            2   C8y C    15.1580  -18.4016
            3   C8x C    16.3748  -19.1041
            4   C8y C    17.5916  -18.4016
            5   C8x C    17.5916  -16.9966
            6   C8y C    16.3748  -16.2940
            7   C1a C    16.3748  -14.8892
            8   C1a C    13.9413  -19.1041
            9   N1b N    18.8271  -19.1151
            10  C5a C    20.0366  -18.4169
            11  C1b C    21.2231  -19.1022
            12  O5a O    20.0370  -16.9970
            13  C8y C    22.4214  -18.4104
            14  C8x C    23.6136  -19.0988
            15  C8x C    24.8304  -18.3964
            16  C8y C    24.8305  -16.9914
            17  C8x C    23.6383  -16.3030
            18  C8x C    22.4215  -17.0054
            19  O2a O    26.0615  -16.2806
            20  C1d C    27.2730  -16.9801
            21  C6a C    28.4587  -16.2955
            22  O6a O    29.6572  -16.9876 #-
            23  O6a O    28.4587  -14.8892
            24  C1a C    26.2794  -17.9735
            25  C1a C    28.2664  -17.9735
            26  Z   Na   32.9700  -17.9200 #+
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   20  25 1
///
ENTRY       D03963                      Drug
NAME        Efletirizine dihydrochloride (USAN)
FORMULA     C21H24F2N2O3. 2HCl
EXACT_MASS  462.1289
MOL_WEIGHT  463.3455
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 225367-66-8
            PubChem: 47205949
            LigandBox: D03963
ATOM        30
            1   X   Cl   39.4073  -21.6591
            2   C8x C    28.2800  -23.3800
            3   C8y C    28.2800  -24.7800
            4   C8x C    29.4924  -25.4800
            5   C8x C    30.7049  -24.7800
            6   C8y C    30.7049  -23.3800
            7   C8x C    29.4924  -22.6800
            8   C8x C    33.1297  -24.7800
            9   C8y C    33.1297  -23.3800
            10  C1c C    31.9173  -22.6800
            11  C8x C    34.3422  -25.4800
            12  C8y C    35.5546  -24.7800
            13  C8x C    35.5546  -23.3800
            14  C8x C    34.3422  -22.6800
            15  N1y N    31.9173  -21.2800
            16  C1x C    33.1318  -20.5788
            17  C1x C    33.1318  -19.1788
            18  N1y N    31.9193  -18.4788
            19  C1x C    30.7049  -19.1800
            20  C1x C    30.7049  -20.5800
            21  C1b C    31.9193  -17.0800
            22  C1b C    33.1323  -16.3797
            23  O2a O    34.3280  -17.0702
            24  C1b C    35.5152  -16.3849
            25  X   F    27.0676  -25.4800
            26  X   F    36.7711  -25.4823
            27  C6a C    36.7065  -17.0729
            28  O6a O    37.8960  -16.3862
            29  O6a O    36.7065  -18.4797
            30  X   Cl   39.4073  -21.6591
BOND        30
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26    3  25 1
            27   12  26 1
            28   24  27 1
            29   27  28 1
            30   27  29 2
BRACKET     1    37.6600  -22.6100   37.6600  -20.5800
            1    40.3900  -20.5800   40.3900  -22.6100
            1  2
  ORIGINAL  1    1
  REPEAT    1   30
///
ENTRY       D03964                      Drug
NAME        Efrotomycin (USAN/INN);
            Producil (TN)
FORMULA     C59H88N2O20
EXACT_MASS  1144.593
MOL_WEIGHT  1145.3314
EFFICACY    Growth stimulant (veterinary)
DBLINKS     CAS: 56592-32-6
            PubChem: 47205950
            LigandBox: D03964
            NIKKAJI: J388.268C
ATOM        81
            1   N4y N    10.0100  -39.9000
            2   C8x C    10.0100  -41.3000
            3   C8x C    11.2000  -42.0000
            4   C8y C    12.4600  -41.3000
            5   C8y C    12.4600  -39.9000
            6   C8y C    11.2000  -39.2000
            7   O5x O    11.2000  -37.8000
            8   C1a C     8.8200  -39.2000
            9   O1a O    13.6500  -42.0000
            10  C5a C    13.6500  -39.2000
            11  C2c C    14.9100  -39.9000
            12  C2b C    16.1000  -39.2000
            13  C2b C    17.2900  -39.9000
            14  C2b C    18.5500  -39.2000
            15  C2b C    19.7400  -39.9000
            16  C2b C    20.9300  -39.2000
            17  C1y C    22.1900  -39.9000
            18  O5a O    13.6500  -37.8000
            19  C1a C    14.9100  -41.3000
            20  C1y C    22.6100  -41.2300
            21  C1y C    24.0100  -41.2300
            22  C1y C    24.4300  -39.9000
            23  O2x O    23.3100  -39.0600
            24  O1a O    21.7824  -42.3592
            25  O1a O    24.8376  -42.3592
            26  C1c C    25.6424  -39.2000
            27  C1c C    26.8549  -39.9000
            28  C2c C    28.0673  -39.2000
            29  C2b C    29.2797  -39.9000
            30  C2b C    30.4922  -39.2000
            31  C2b C    31.7046  -39.9000
            32  C1a C    25.6424  -37.8002
            33  C1a C    28.0673  -37.8000
            34  O2a O    26.8549  -41.2998
            35  C1a C    28.0861  -42.0108
            36  C1b C    32.9211  -39.1977
            37  N1b N    34.1186  -39.8892
            38  C5a C    35.3049  -39.2043
            39  C1c C    36.4967  -39.8926
            40  O5a O    35.3051  -37.8002
            41  C1z C    37.6859  -39.2061
            42  C1b C    36.4967  -41.2997
            43  C1a C    35.2642  -42.0114
            44  C1y C    38.8762  -39.8935
            45  C1y C    40.0887  -39.1936
            46  C1z C    40.0889  -37.7936
            47  C1y C    38.8986  -37.1062
            48  O2x O    37.6861  -37.8061
            49  C2b C    38.8987  -35.7002
            50  C2b C    40.1271  -34.9909
            51  C2b C    40.1271  -33.5909
            52  C2b C    41.3228  -32.9006
            53  C1a C    42.5178  -33.5907
            54  O2a O    41.3197  -39.9047
            55  C1y C    42.5194  -39.2122
            56  C1y C    43.7044  -39.8966
            57  C1y C    44.9169  -39.1968
            58  C1y C    44.9172  -37.7968
            59  C1y C    43.7322  -37.1124
            60  O2x O    42.5196  -37.8122
            61  O1a O    43.7042  -41.2998
            62  O2a O    46.1479  -39.9079
            63  C1a C    43.7322  -35.7001
            64  O2a O    46.1453  -37.0878
            65  C1y C    47.3514  -37.7843
            66  O2x O    47.3516  -39.1996
            67  C1y C    48.5641  -39.8995
            68  C1y C    49.7765  -39.1993
            69  C1y C    49.7763  -37.7839
            70  C1y C    48.5637  -37.0841
            71  C1a C    48.5644  -41.2999
            72  O1a O    50.9769  -37.0906
            73  O2a O    48.5637  -35.7001
            74  O2a O    50.9845  -39.8965
            75  O1a O    38.8761  -41.2998
            76  O1a O    36.4735  -38.5061
            77  C1a C    41.4412  -37.8060
            78  C1a C    47.3635  -35.0071
            79  C1a C    52.1768  -39.2077
            80  C1a C    46.1479  -41.3079
            81  C1a C    40.0889  -36.3936
BOND        85
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     1   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   17  16 1
            18   10  18 2
            19   11  19 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  17 1
            24   20  17 1
            25   20  24 1 #Up
            26   21  25 1 #Up
            27   22  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  32 1 #Down
            34   28  33 1
            35   27  34 1 #Up
            36   34  35 1
            37   31  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   39  41 1
            43   39  42 1 #Down
            44   42  43 1
            45   41  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   41  48 1
            51   47  49 1 #Up
            52   49  50 2
            53   50  51 1
            54   51  52 2
            55   52  53 1
            56   45  54 1 #Up
            57   55  54 1 #Down
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   55  60 1
            64   56  61 1 #Up
            65   57  62 1 #Up
            66   59  63 1 #Down
            67   58  64 1 #Up
            68   65  64 1 #Up
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   65  70 1
            75   67  71 1 #Down
            76   69  72 1 #Down
            77   70  73 1 #Down
            78   68  74 1 #Up
            79   44  75 1 #Up
            80   41  76 1 #Down
            81   46  77 1
            82   73  78 1
            83   74  79 1
            84   62  80 1
            85   46  81 1
///
ENTRY       D03965            Mixture   Drug
NAME        Salsocain;
            Salsocain (TN)
COMPONENT   Sulpyrine [DR:D01762], Sodium salicylate [DR:D00566], Allobarbital [DR:D02817], Procaine hydrochloride [DR:D00740], Caffeine [DR:D01453]
EFFICACY    Analgesic
DBLINKS     CAS: 85886-25-5
            PubChem: 47205951
///
ENTRY       D03966                      Drug
NAME        Eglumetad (USAN);
            Eglumegad hydrate
FORMULA     C8H11NO4. H2O
EXACT_MASS  203.0794
MOL_WEIGHT  203.1925
REMARK      Chemical structure group: DG01987
EFFICACY    Antianxiety, Smoking cessation adjunct, Metabotropic glutamate receptor agonist
COMMENT     Treatment of general anxiety disorders and smoking cessation
TARGET      GRM2 [HSA:2912] [KO:K04605]
DBLINKS     CAS: 209216-09-1
            PubChem: 47205952
            LigandBox: D03966
ATOM        14
            1   O0  O    20.1600  -21.5600
            2   C1y C    11.9000  -20.5100
            3   C1y C    13.1600  -21.2100
            4   C1y C    13.1600  -19.8100
            5   C1z C    14.4900  -21.6300
            6   C1x C    15.3300  -20.5100
            7   C1x C    14.4900  -19.3900
            8   C6a C    10.5000  -20.4400
            9   O6a O     9.8000  -21.6300
            10  O6a O     9.8000  -19.2500
            11  N1a N    14.4900  -23.0300
            12  C6a C    15.6800  -22.3300
            13  O6a O    16.8700  -21.6300
            14  O6a O    15.6800  -23.7300
BOND        14
            1     2   3 1
            2     3   4 1
            3     4   2 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     4   7 1
            8     2   8 1 #Up
            9     8   9 2
            10    8  10 1
            11    5  11 1 #Down
            12    5  12 1 #Up
            13   12  13 1
            14   12  14 2
///
ENTRY       D03967                      Drug
NAME        Egtazic acid (USAN)
FORMULA     C14H24N2O10
EXACT_MASS  380.1431
MOL_WEIGHT  380.3478
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 67-42-5
            PubChem: 47205953
            LigandBox: D03967
            NIKKAJI: J10.340C
ATOM        26
            1   O6a O    21.0139  -15.7800
            2   C6a C    22.2290  -15.0784
            3   C1b C    23.4441  -15.7800
            4   N1c N    24.6592  -15.0784
            5   C1b C    25.8742  -15.7800
            6   C1b C    27.0894  -15.0784
            7   O2a O    28.3044  -15.7800
            8   C1b C    29.5195  -15.0784
            9   C1b C    30.7346  -15.7800
            10  O2a O    31.9497  -15.0784
            11  C1b C    33.1648  -15.7800
            12  C1b C    34.3799  -15.0784
            13  N1c N    35.5949  -15.7800
            14  C1b C    36.8101  -15.0784
            15  O6a O    22.2290  -13.6756
            16  C6a C    38.0163  -15.7750
            17  O6a O    39.2101  -15.0856
            18  O6a O    38.0164  -17.1828
            19  C1b C    24.6592  -13.6754
            20  C6a C    25.8763  -12.9727
            21  O6a O    27.0754  -13.6652
            22  O6a O    25.8763  -11.5710
            23  C1b C    35.5949  -17.1830
            24  C6a C    34.3880  -17.8799
            25  O6a O    33.1939  -17.1903
            26  O6a O    34.3878  -19.2874
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    2  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18    4  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   13  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
///
ENTRY       D03968                      Drug
NAME        Elacridar hydrochloride (USAN)
FORMULA     C34H33N3O5. HCl
EXACT_MASS  599.2187
MOL_WEIGHT  600.1039
EFFICACY    Antineoplastic (adjunct), P-Glycoprotein inhibitor
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 143851-98-3
            PubChem: 47205954
            LigandBox: D03968
ATOM        43
            1   C8x C    27.7200  -12.3200
            2   C8x C    27.7200  -13.7200
            3   C8y C    28.9324  -14.4200
            4   C8y C    30.1449  -13.7200
            5   C8y C    30.1449  -12.3200
            6   C8x C    28.9324  -11.6200
            7   N4x N    31.3573  -14.4200
            8   C8y C    32.5697  -13.7200
            9   C8y C    32.5697  -12.3200
            10  C8y C    31.3573  -11.6200
            11  C8y C    33.7822  -14.4200
            12  C8x C    34.9946  -13.7200
            13  C8x C    34.9946  -12.3200
            14  C8x C    33.7822  -11.6200
            15  O5x O    31.3573  -10.2200
            16  C5a C    28.9324  -15.8198
            17  N1b N    27.7032  -16.5297
            18  O5a O    30.1280  -16.5102
            19  C8y C    26.4992  -15.8346
            20  C8x C    26.4989  -14.4203
            21  C8x C    25.2863  -13.7206
            22  C8y C    24.0740  -14.4209
            23  C8x C    24.0744  -15.8352
            24  C8x C    25.2870  -16.5349
            25  C1b C    22.8655  -13.7236
            26  C1b C    21.6733  -14.4125
            27  N1y N    20.4840  -13.7263
            28  C1x C    20.4835  -12.3203
            29  C1x C    19.2708  -11.6207
            30  C8y C    18.0586  -12.3211
            31  C8y C    18.0591  -13.7271
            32  C1x C    19.2718  -14.4267
            33  C8x C    16.8460  -11.6215
            34  C8y C    15.6338  -12.3219
            35  C8y C    15.6342  -13.7279
            36  C8x C    16.8469  -14.4275
            37  O2a O    14.4026  -11.6114
            38  O2a O    14.4075  -14.4369
            39  C1a C    13.1969  -13.7388
            40  C1a C    13.1998  -12.3063
            41  O2a O    33.7822  -15.8197
            42  C1a C    35.0154  -16.5320
            43  X   Cl   31.2200  -19.1100
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    3  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   31  36 2
            42   34  37 1
            43   35  38 1
            44   38  39 1
            45   37  40 1
            46   11  41 1
            47   41  42 1
///
ENTRY       D03969            Mixture   Drug
NAME        Aspirin and ascorbic acid;
            E.A.C (TN)
COMPONENT   Aspirin [DR:D00109], Ascorbic acid [DR:D00018]
REMARK      ATC code: N02BA51
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic
DBLINKS     PubChem: 17397992
///
ENTRY       D03970                      Drug
NAME        Elantrine (USAN)
FORMULA     C20H24N2
EXACT_MASS  292.1939
MOL_WEIGHT  292.418
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 1232-85-5
            PubChem: 47205955
            LigandBox: D03970
            NIKKAJI: J9.496J
ATOM        22
            1   C8y C    28.8378  -16.6583
            2   C2y C    30.0938  -16.0456
            3   C8y C    31.3639  -16.6396
            4   C8y C    31.6873  -17.9931
            5   C8y C    28.5394  -18.0369
            6   N1y N    30.8308  -19.1057
            7   C1x C    29.4280  -19.1213
            8   C8x C    27.7999  -15.7166
            9   C8x C    26.4654  -16.1447
            10  C8x C    26.1669  -17.5232
            11  C8x C    27.2049  -18.4650
            12  C8x C    33.0306  -18.3927
            13  C8x C    34.0482  -17.4290
            14  C8x C    33.7249  -16.0754
            15  C8x C    32.3816  -15.6760
            16  C1a C    31.4651  -20.3762
            17  C2b C    30.0824  -14.6457
            18  C1b C    31.2688  -13.9474
            19  C1b C    31.2572  -12.5429
            20  N1c N    32.4557  -11.8377
            21  C1a C    33.6618  -12.5211
            22  C1a C    32.5142  -10.4405
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    6  16 1
            19    2  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D03971                      Drug
NAME        Elarofiban (USAN)
FORMULA     C22H32N4O4. H2O
EXACT_MASS  434.2529
MOL_WEIGHT  434.5292
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Treatment of thrombotic disorders
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 221005-96-5
            PubChem: 47205956
            LigandBox: D03971
ATOM        31
            1   C1x C     9.8000  -16.2400
            2   N1x N     9.8000  -17.6400
            3   C1x C    11.0124  -18.3400
            4   C1x C    12.2249  -17.6400
            5   C1y C    12.2249  -16.2400
            6   C1x C    11.0124  -15.5400
            7   C1b C    13.4560  -15.5290
            8   C1b C    14.6612  -16.2247
            9   C5a C    15.8435  -15.5419
            10  N1y N    17.0375  -16.2312
            11  O5a O    15.8435  -14.1402
            12  C1x C    17.0376  -17.6397
            13  C1x C    18.2501  -18.3396
            14  C1x C    19.4625  -17.6395
            15  C1y C    19.4623  -16.2309
            16  C1x C    18.2498  -15.5311
            17  C5a C    20.6690  -15.5341
            18  N1b N    21.8697  -16.2273
            19  O5a O    20.6689  -14.1401
            20  C1c C    23.0543  -15.5433
            21  C1b C    24.2470  -16.2320
            22  C6a C    25.4357  -15.5457
            23  C8y C    23.0544  -14.1402
            24  C8x C    24.2485  -13.4506
            25  N5x N    24.2484  -12.0506
            26  C8x C    23.0359  -11.3507
            27  C8x C    21.8417  -12.0403
            28  C8x C    21.8419  -13.4403
            29  O6a O    26.6263  -16.2332
            30  O6a O    25.4358  -14.1402
            31  O0  O    24.2900  -19.0400
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  16 1
            18   15  17 1 #Down
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Down
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   22  29 1
            32   22  30 2
///
ENTRY       D03973                      Drug
NAME        Elfazepam (USAN/INN)
FORMULA     C19H18ClFN2O3S
EXACT_MASS  408.0711
MOL_WEIGHT  408.8742
EFFICACY    Appetite stimulant (veterinary)
DBLINKS     CAS: 52042-01-0
            PubChem: 47205958
            LigandBox: D03973
            NIKKAJI: J10.399C
ATOM        27
            1   C2y C    30.7199  -17.8561
            2   C8y C    29.8780  -16.7468
            3   C8y C    30.2131  -15.3903
            4   N1y N    31.4738  -14.8123
            5   N2x N    32.1254  -17.8813
            6   C5x C    32.7271  -15.4345
            7   C1x C    33.0136  -16.8029
            8   C8x C    29.2062  -14.4221
            9   C8x C    27.8645  -14.8101
            10  C8y C    27.5294  -16.1666
            11  C8x C    28.5363  -17.1345
            12  O5x O    33.7710  -14.5003
            13  X   Cl   26.1649  -16.5609
            14  C8y C    30.0855  -19.1056
            15  C8x C    28.6842  -19.1056
            16  C8x C    27.9844  -20.3177
            17  C8x C    28.6842  -21.5299
            18  C8x C    30.0855  -21.5299
            19  C8y C    30.7854  -20.3177
            20  X   F    32.1959  -20.3179
            21  C1b C    31.4955  -13.4377
            22  C1b C    32.7191  -12.7567
            23  S4a S    32.6719  -11.3393
            24  O3c O    32.6719   -9.9396
            25  O3c O    31.2866  -11.3624
            26  C1b C    34.0855  -11.3158
            27  C1a C    34.8175  -12.5361
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1
            29   26  27 1
///
ENTRY       D03974            Crude     Drug
NAME        Elm (USP)
SOURCE      Ulmus rubra [TAX:102693]
EFFICACY    Demulcent, Pharmaceutic aid (suspending)
COMMENT     Elm is the dried inner bark of Ulmus rubra muhlenberg.
DBLINKS     PubChem: 47205959
///
ENTRY       D03975                      Drug
NAME        Allylisopropylacetylurea;
            Apronal;
            Apronalide
FORMULA     C9H16N2O2
EXACT_MASS  184.1212
MOL_WEIGHT  184.2355
REMARK      ATC code: N05CM12
            Product (mixture): D03976<JP>
EFFICACY    Sedative-hypnotic
COMMENT     Component of SG (TN), Saridon (TN)
INTERACTION  
DBLINKS     CAS: 528-92-7
            PubChem: 47205960
            LigandBox: D03975
            NIKKAJI: J9.435H
ATOM        13
            1   N1a N    10.5924  -12.7400
            2   C5a C    11.8049  -12.0400
            3   N1b N    13.0173  -12.7400
            4   C5a C    14.2297  -12.0400
            5   C1c C    15.4422  -12.7400
            6   C1b C    16.6546  -12.0400
            7   C2b C    17.8670  -12.7400
            8   C2a C    19.0795  -12.0400
            9   O5a O    11.8049  -10.6402
            10  O5a O    14.2297  -10.6401
            11  C1c C    15.4422  -14.1397
            12  C1a C    16.6754  -14.8520
            13  C1a C    14.2506  -14.8278
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     2   9 2
            9     4  10 2
            10    5  11 1
            11   11  12 1
            12   11  13 1
///
ENTRY       D03976            Mixture   Drug
NAME        Isopropylantipyrine, allyl isopropyl acetyl urea, acetaminophen and anhydrous caffeine;
            SG (TN)
COMPONENT   Isopropylantipyrine [DR:D01380], Allyl isopropyl acetyl urea [DR:D03975], Acetaminophen [DR:D00217], Anhydrous caffeine [DR:D00528]
REMARK      Therapeutic category: 1149
            ATC code: N02BB54 N02BE51
            Product: D03976<JP>
EFFICACY    Analgesic, Antipyretic
DBLINKS     PubChem: 17397993
///
ENTRY       D03977                      Drug
NAME        Elsamitrucin (USAN/INN)
FORMULA     C33H35NO13
EXACT_MASS  653.2108
MOL_WEIGHT  653.6299
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
EFFICACY    Antineoplastic
TARGET      TOP1 [HSA:7150] [KO:K03163]
            TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 97068-30-9
            PubChem: 47205961
            LigandBox: D03977
            NIKKAJI: J39.183B
ATOM        47
            1   C1y C    20.6500  -38.3600
            2   C1y C    17.0100  -40.4600
            3   C1y C    17.0100  -41.8600
            4   C1y C    18.2700  -42.5600
            5   C1y C    19.4600  -41.8600
            6   C1y C    19.4600  -40.4600
            7   O2x O    18.2700  -39.7600
            8   O2a O    20.6500  -39.7600
            9   C1y C    21.9100  -37.6600
            10  O2x O    21.9100  -36.2600
            11  C1y C    20.6500  -35.5600
            12  C1y C    19.4600  -36.2600
            13  C1z C    19.4600  -37.6600
            14  O2a O    23.1000  -38.3600
            15  C1a C    15.8200  -39.7600
            16  O1a O    15.8200  -42.5600
            17  O2a O    18.2700  -43.9600
            18  N1a N    20.7200  -42.6300
            19  C1a C    17.0100  -44.7300
            20  C1a C    20.6500  -34.1600
            21  O1a O    18.2700  -35.5600
            22  C1a C    18.2700  -38.3600
            23  O1a O    18.2700  -36.9600
            24  C8y C    23.1000  -39.7600
            25  C8x C    21.9100  -41.8600
            26  C8x C    23.1000  -42.5600
            27  C8y C    24.2900  -41.8600
            28  C8y C    24.2900  -40.4600
            29  C8x C    21.9100  -40.4600
            30  C8y C    25.5500  -42.5600
            31  C8y C    26.7400  -41.8600
            32  C8y C    26.7400  -40.4600
            33  C8y C    25.5500  -39.7600
            34  C8y C    27.9300  -42.5600
            35  O7x O    29.1900  -41.8600
            36  C8y C    29.1900  -40.4600
            37  C8y C    27.9300  -39.7600
            38  C8y C    27.9300  -38.3600
            39  C8y C    26.7400  -37.6600
            40  O7x O    25.5500  -38.3600
            41  C8x C    30.3800  -39.7600
            42  C8x C    30.3800  -38.3600
            43  C8y C    29.1900  -37.6600
            44  O1a O    25.5500  -43.9600
            45  O6a O    27.9300  -43.9600
            46  O6a O    26.7400  -36.2600
            47  C1a C    29.1900  -36.2600
BOND        53
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     6   8 1 #Down
            8     1   8 1 #Down
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  13 1
            15    9  14 1 #Up
            16    2  15 1 #Up
            17    3  16 1 #Up
            18    4  17 1 #Up
            19    5  18 1 #Down
            20   17  19 1
            21   11  20 1 #Up
            22   12  21 1 #Up
            23   13  22 1 #Down
            24   13  23 1 #Up
            25   14  24 1
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  24 2
            30   25  29 2
            31   27  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   31  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   33  40 1
            45   36  41 1
            46   41  42 2
            47   42  43 1
            48   43  38 2
            49   30  44 1
            50   34  45 2
            51   39  46 2
            52   43  47 1
            53   29  24 1
///
ENTRY       D03978                      Drug
NAME        Eltrombopag olamine (JAN/USAN);
            Promacta (TN)
FORMULA     C25H22N4O4. (C2H7NO)2
EXACT_MASS  564.2696
MOL_WEIGHT  564.6327
REMARK      Therapeutic category: 3999
            ATC code: B02BX05
            Product: D03978<JP/US>
EFFICACY    Antithrombocytopenia, Thrombopoietin receptor agonist
  DISEASE   Chronic immune thrombocytopenia [DS:H01240]
            Aplastic anemia [DS:H01132]
COMMENT     Treatment of chemotherapy-induced thrombocytopenia and treatment of immune thrombocytopenic purpura
TARGET      MPL (TPOR, CD110) [HSA:4352] [KO:K05082]
INTERACTION  
DBLINKS     CAS: 496775-62-3
            PubChem: 47205962
            LigandBox: D03978
ATOM        41
            1   N1a N    35.8702  -19.1003
            2   C1b C    37.0869  -18.3978
            3   C1b C    38.3036  -19.1003
            4   O1a O    39.5203  -18.3978
            5   N2x N    27.1600  -16.3800
            6   C2y C    28.5600  -16.3800
            7   C2y C    28.9926  -15.0485
            8   C5x C    27.8600  -14.2256
            9   N1y N    26.7274  -15.0485
            10  O5x O    27.8600  -12.8100
            11  C8y C    25.5149  -14.3485
            12  C8x C    24.3025  -15.0485
            13  N1b N    31.4175  -15.0485
            14  N2b N    30.2051  -14.3485
            15  C1a C    29.3829  -17.5126
            16  C8x C    25.5149  -12.9485
            17  C8x C    24.3025  -12.2485
            18  C8y C    23.0901  -12.9485
            19  C8y C    23.0901  -14.3485
            20  C8y C    32.6299  -14.3485
            21  C1a C    21.8845  -15.0446
            22  C1a C    21.8857  -12.2532
            23  C8y C    33.8355  -15.0446
            24  C8y C    35.0480  -14.3446
            25  C8x C    35.0480  -12.9446
            26  C8x C    33.8424  -12.2485
            27  C8x C    32.6300  -12.9485
            28  O1a O    33.8356  -16.4498
            29  C8y C    36.2792  -15.0556
            30  C8x C    36.2790  -16.4499
            31  C8x C    37.4913  -17.1501
            32  C8x C    38.7038  -16.4502
            33  C8y C    38.7040  -15.0560
            34  C8x C    37.4917  -14.3558
            35  C6a C    39.9237  -14.3521
            36  O6a O    41.1172  -15.0416
            37  O6a O    39.9240  -12.9502
            38  N1a N    35.8702  -19.1003
            39  C1b C    37.0869  -18.3978
            40  C1b C    38.3036  -19.1003
            41  O1a O    39.5203  -18.3978
BOND        42
            1     5   6 2
            2     6   7 1
            3     7   8 1
            4     8   9 1
            5     5   9 1
            6     8  10 2
            7     9  11 1
            8    11  12 1
            9    13  14 1
            10    7  14 2
            11    6  15 1
            12   11  16 2
            13   16  17 1
            14   17  18 2
            15   18  19 1
            16   12  19 2
            17   13  20 1
            18   19  21 1
            19   18  22 1
            20   20  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   20  27 1
            26   23  28 1
            27   24  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   32  33 1
            32   33  34 2
            33   29  34 1
            34   33  35 1
            35   35  36 1
            36   35  37 2
            37    1   2 1
            38    2   3 1
            39    3   4 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
BRACKET     1    33.8800  -19.8800   33.8800  -17.6400
            1    40.8100  -17.6400   40.8100  -19.8800
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1   38  39  40  41
///
ENTRY       D03979                      Drug
NAME        Elucaine (USAN)
FORMULA     C19H23NO2
EXACT_MASS  297.1729
MOL_WEIGHT  297.3914
EFFICACY    Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 25314-87-8
            PubChem: 47205963
            LigandBox: D03979
            NIKKAJI: J20.316E
ATOM        22
            1   C1a C    19.7289  -18.6818
            2   C1b C    20.9400  -17.9826
            3   N1c N    22.1512  -18.6818
            4   C1b C    23.3623  -17.9826
            5   C1c C    24.5734  -18.6818
            6   O7a O    25.7847  -17.9826
            7   C7a C    26.9958  -18.6818
            8   C8y C    28.2069  -17.9826
            9   C8x C    29.4181  -18.6818
            10  C8x C    30.6292  -17.9826
            11  C8x C    30.6292  -16.5839
            12  C8x C    29.4181  -15.8847
            13  C8x C    28.2069  -16.5839
            14  O6a O    26.9958  -20.0803
            15  C8y C    24.5734  -20.0802
            16  C8x C    23.3475  -20.7881
            17  C8x C    23.3476  -22.1866
            18  C8x C    24.5589  -22.8858
            19  C8x C    25.7849  -22.1779
            20  C8x C    25.7847  -20.7794
            21  C1b C    22.1512  -20.0801
            22  C1a C    20.9400  -20.7794
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    7  14 2
            15    5  15 1
            16   15  16 2
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   15  20 1
            21   16  17 1
            22    3  21 1
            23   21  22 1
///
ENTRY       D03980            Mixture   Drug
NAME        Isopropylantipyrine, allyl isopropyl acetyl urea, phenacetin and caffeine;
            Saridon (TN)
COMPONENT   Isopropylantipyrine [DR:D01380], Allyl isopropyl acetyl urea [DR:D03975], Phenacetin [DR:D00569], Caffeine [DR:D01453]
REMARK      ATC code: N02BB54 N02BE53
EFFICACY    Analgesic
DBLINKS     PubChem: 17397994
///
ENTRY       D03981                      Drug
NAME        Elvucitabine (USAN/INN)
FORMULA     C9H10FN3O3
EXACT_MASS  227.0706
MOL_WEIGHT  227.1924
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG01440  Arabinofuranosyl type antiviral
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 181785-84-2
            PubChem: 47205964
            LigandBox: D03981
            NIKKAJI: J746.100C
ATOM        16
            1   C1y C    18.5187  -17.3457
            2   N4y N    19.8402  -16.9247
            3   O2x O    17.3785  -16.5272
            4   C2x C    18.0743  -18.6848
            5   C8y C    21.0601  -17.5900
            6   C8x C    19.8266  -15.5182
            7   C1y C    16.2440  -17.3457
            8   C2x C    16.6768  -18.6848
            9   N5x N    22.2683  -16.8864
            10  O5x O    21.0686  -18.9845
            11  C8y C    21.0308  -14.7973
            12  C1b C    14.9107  -16.9247
            13  C8y C    22.2531  -15.4872
            14  X   F    21.0085  -13.3939
            15  O1a O    13.8698  -17.8544
            16  N1a N    23.4602  -14.7737
BOND        17
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15    7   8 1
            16   11  13 1
            17   13  16 1
///
ENTRY       D03982                      Drug
NAME        Elzasonan citrate (USAN)
FORMULA     C22H23Cl2N3OS. C6H8O7
EXACT_MASS  639.1209
MOL_WEIGHT  640.532
CLASS       Analgesic
             DG01518  5-HT1B/1D-receptor agonist
REMARK      Chemical structure group: DG01314
EFFICACY    Antidepressant, Serotonin receptor antagonist
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 361343-20-6
            PubChem: 47205965
            LigandBox: D03982
ATOM        42
            1   C1d C    36.4857  -17.9866
            2   C1b C    35.2773  -18.6812
            3   C1b C    37.6998  -18.6755
            4   C6a C    37.1803  -16.7667
            5   O1a O    35.7794  -16.7667
            6   C6a C    34.0690  -17.9924
            7   C6a C    37.7582  -20.0821
            8   O6a O    36.4683  -15.5467
            9   O6a O    38.5872  -16.7667
            10  O6a O    32.8489  -18.6929
            11  O6a O    34.0573  -16.5915
            12  O6a O    38.9723  -20.7886
            13  O6a O    36.5383  -20.7827
            14  C8x C    19.4808  -18.9941
            15  C8x C    19.4808  -20.3957
            16  C8x C    20.6945  -21.0965
            17  C8x C    21.9084  -20.3957
            18  C8y C    21.9084  -18.9941
            19  C8y C    20.6945  -18.2933
            20  N1y N    20.6945  -16.8919
            21  C1x C    21.8915  -16.2006
            22  C1x C    21.8913  -14.7991
            23  N1y N    20.6774  -14.0985
            24  C1x C    19.4806  -14.7896
            25  C1x C    19.4807  -16.1912
            26  S2x S    24.3360  -20.3957
            27  C2y C    24.3360  -18.9941
            28  C2b C    23.1222  -18.2933
            29  C1x C    25.5498  -21.0965
            30  C1x C    26.7636  -20.3957
            31  N1y N    26.7636  -18.9941
            32  C5x C    25.5498  -18.2933
            33  C8y C    27.9815  -18.2910
            34  C8x C    29.1803  -18.9833
            35  C8x C    30.3942  -18.2826
            36  C8y C    30.3944  -16.8810
            37  C8y C    29.1955  -16.1887
            38  C8x C    27.9816  -16.8894
            39  C1a C    20.6773  -12.6870
            40  O5x O    25.5498  -16.8920
            41  X   Cl   29.1957  -14.7895
            42  X   Cl   31.6175  -16.1748
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   26  27 1
            27   27  28 2
            28   18  28 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   31  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   23  39 1
            42   32  40 2
            43   37  41 1
            44   36  42 1
///
ENTRY       D03983                      Drug
NAME        Elzasonan hydrochloride (USAN)
FORMULA     C22H23Cl2N3OS. HCl
EXACT_MASS  483.0706
MOL_WEIGHT  484.8695
CLASS       Analgesic
             DG01518  5-HT1B/1D-receptor agonist
REMARK      Chemical structure group: DG01314
EFFICACY    Antidepressant, Serotonin receptor antagonist
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 220322-05-4
            PubChem: 47205966
            LigandBox: D03983
ATOM        30
            1   C8x C    18.3400  -21.2800
            2   C8x C    18.3400  -22.6800
            3   C8x C    19.5524  -23.3800
            4   C8x C    20.7649  -22.6800
            5   C8y C    20.7649  -21.2800
            6   C8y C    19.5524  -20.5800
            7   N1y N    19.5524  -19.1802
            8   C1x C    20.7480  -18.4897
            9   C1x C    20.7478  -17.0897
            10  N1y N    19.5353  -16.3899
            11  C1x C    18.3398  -17.0803
            12  C1x C    18.3399  -18.4803
            13  S2x S    23.1897  -22.6800
            14  C2y C    23.1897  -21.2800
            15  C2b C    21.9773  -20.5800
            16  C1x C    24.4022  -23.3800
            17  C1x C    25.6146  -22.6800
            18  N1y N    25.6146  -21.2800
            19  C5x C    24.4022  -20.5800
            20  C8y C    26.8311  -20.5777
            21  C8x C    28.0286  -21.2692
            22  C8x C    29.2411  -20.5693
            23  C8y C    29.2413  -19.1693
            24  C8y C    28.0437  -18.4778
            25  C8x C    26.8312  -19.1777
            26  C1a C    19.5352  -14.9800
            27  O5x O    24.4022  -19.1803
            28  X   Cl   28.0439  -17.0802
            29  X   Cl   30.4630  -18.4639
            30  X   Cl   29.9600  -22.8200
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   13  14 1
            15   14  15 2
            16    5  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   10  26 1
            30   19  27 2
            31   24  28 1
            32   23  29 1
///
ENTRY       D03984                      Drug
NAME        Embutramide (USAN/INN);
            Embutane (TN)
FORMULA     C17H27NO3
EXACT_MASS  293.1991
MOL_WEIGHT  293.4012
EFFICACY    Anesthetic (veterinary)
DBLINKS     CAS: 15687-14-6
            PubChem: 47205967
            LigandBox: D03984
            NIKKAJI: J9.005K
ATOM        21
            1   C8y C    25.2913  -15.8655
            2   C8x C    25.2913  -17.2748
            3   C8x C    26.5118  -17.9795
            4   C8x C    27.7323  -17.2748
            5   C8y C    27.7323  -15.8655
            6   C8x C    26.5118  -15.1609
            7   O2a O    24.0708  -15.1609
            8   C1d C    28.9716  -15.1498
            9   C1a C    22.8674  -15.8559
            10  C1b C    30.1849  -15.8501
            11  N1b N    31.3750  -15.1628
            12  C5a C    32.5770  -15.8567
            13  C1b C    33.7728  -15.1661
            14  C1b C    34.9718  -15.8584
            15  O5a O    32.5772  -17.2745
            16  C1b C    36.1691  -15.1670
            17  O1a O    37.3673  -15.8589
            18  C1b C    30.1841  -14.4498
            19  C1a C    30.1841  -13.0498
            20  C1a C    27.7592  -13.0498
            21  C1b C    27.7592  -14.4498
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18    8  18 1
            19   18  19 1
            20   20  21 1
            21    8  21 1
///
ENTRY       D03985                      Drug
NAME        Emetine hydrochloride (USP)
FORMULA     C29H40N2O4. 2HCl
EXACT_MASS  552.2522
MOL_WEIGHT  553.5608
REMARK      ATC code: P01AX02
            Chemical structure group: DG01011
EFFICACY    Antiprotozoal, Emetic
DBLINKS     CAS: 316-42-7
            PubChem: 47205968
            ChEBI: 149551
            LigandBox: D03985
            NIKKAJI: J257.270B
ATOM        37
            1   X   Cl   25.5631  -34.5642
            2   C1y C    18.4100  -27.1600
            3   C8y C    17.2200  -26.4600
            4   N1y N    19.6700  -26.4600
            5   C1x C    18.4100  -28.5600
            6   C8y C    17.2200  -25.0600
            7   C8x C    16.0300  -27.1600
            8   C1x C    20.8600  -27.1600
            9   C1x C    19.6700  -25.0600
            10  C1y C    19.6000  -29.2600
            11  C8x C    16.0300  -24.3600
            12  C1x C    18.4100  -24.3600
            13  C8y C    14.7700  -26.4600
            14  C1y C    20.7900  -28.5600
            15  C8y C    14.7700  -25.0600
            16  O2a O    13.5800  -27.1600
            17  C1b C    22.0500  -29.2600
            18  O2a O    13.5800  -24.3600
            19  C1a C    12.3900  -26.4600
            20  C1a C    23.2400  -28.5600
            21  C1a C    12.3900  -25.0600
            22  C1b C    19.6000  -30.6600
            23  C1y C    18.4100  -31.3600
            24  C8y C    18.3400  -32.7600
            25  N1x N    17.2200  -30.6600
            26  C8y C    17.1500  -33.4600
            27  C8x C    19.5300  -33.4600
            28  C1x C    15.9600  -31.2900
            29  C8x C    17.0800  -34.8600
            30  C1x C    15.9600  -32.6900
            31  C8y C    19.5300  -34.8600
            32  C8y C    18.2700  -35.5600
            33  O2a O    20.7200  -35.6300
            34  O2a O    18.2700  -36.9600
            35  C1a C    17.0800  -37.6600
            36  C1a C    20.7200  -37.0300
            37  X   Cl   25.5631  -34.5642
BOND        39
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 1
            11    7  13 2
            12    8  14 1
            13   11  15 2
            14   13  16 1
            15   14  17 1 #Down
            16   15  18 1
            17   16  19 1
            18   17  20 1
            19   18  21 1
            20    9  12 1
            21   10  14 1
            22   13  15 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   24  26 2
            27   24  27 1
            28   25  28 1
            29   26  29 1
            30   26  30 1
            31   27  31 2
            32   29  32 2
            33   31  33 1
            34   32  34 1
            35   28  30 1
            36   31  32 1
            37   34  35 1
            38   10  22 1 #Up
            39   33  36 1
BRACKET     1    23.9400  -35.3500   23.9400  -33.6000
            1    26.6000  -33.6000   26.6000  -35.3500
            1  2
  ORIGINAL  1    1
  REPEAT    1   39
///
ENTRY       D03986                      Drug
NAME        Emilium tosylate (USAN);
            Emilium tosilate (INN)
FORMULA     C12H20NO. C7H7O3S
EXACT_MASS  365.1661
MOL_WEIGHT  365.487
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 30716-01-9
            PubChem: 47205969
            LigandBox: D03986
            NIKKAJI: J243.868B
ATOM        25
            1   C8y C     9.7300  -15.5400
            2   C8x C     9.7300  -16.9400
            3   C8x C    10.9424  -17.6400
            4   C8x C    12.1549  -16.9400
            5   C8y C    12.1549  -15.5400
            6   C8x C    10.9424  -14.8400
            7   O2a O     8.5176  -14.8400
            8   C1a C     7.3221  -15.5304
            9   C1b C    13.3860  -14.8290
            10  N1d N    14.5912  -15.5247 #+
            11  C1b C    15.7735  -14.8419
            12  C1a C    16.9675  -15.5312
            13  C1a C    14.5916  -16.9396
            14  C1a C    14.5912  -14.1247
            15  C8y C    21.5811  -14.7995
            16  C8x C    20.3627  -15.4990
            17  C8x C    22.7936  -15.4990
            18  S4a S    21.5636  -13.4003
            19  C8x C    20.3627  -16.8980
            20  C8x C    22.7936  -16.8980
            21  O1d O    20.1644  -13.4003
            22  O1d O    22.9686  -13.4003
            23  O1d O    21.5578  -12.0012 #-
            24  C8y C    21.5811  -17.6092
            25  C1a C    21.5869  -19.0084
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   10  14 1
            15   15  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   24  25 1
            25   20  24 2
///
ENTRY       D03987                      Drug
NAME        Emitefur (USAN/INN)
FORMULA     C28H19FN4O8
EXACT_MASS  558.1187
MOL_WEIGHT  558.4709
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Treatment of stomach, colorectal, breast, non-small cell lung, and pancreatic cancers (inhibits DNA synthesis and RNA function)
DBLINKS     CAS: 110690-43-2
            PubChem: 47205970
            LigandBox: D03987
            NIKKAJI: J365.812K
ATOM        41
            1   C8x C     6.5800  -18.9000
            2   C8x C     6.5800  -20.3000
            3   C8x C     7.7924  -21.0000
            4   C8x C     9.0049  -20.3000
            5   C8y C     9.0049  -18.9000
            6   C8x C     7.7924  -18.2000
            7   C7a C    10.2360  -18.1890
            8   O7a O    11.4412  -18.8847
            9   O6a O    10.2357  -16.8001
            10  C8y C    12.6235  -18.2019
            11  N5x N    13.8175  -18.8912
            12  C8y C    15.0299  -18.1912
            13  C8y C    15.0299  -16.7912
            14  C8x C    13.8360  -16.1019
            15  C8x C    12.6235  -16.8019
            16  O7a O    16.2612  -18.9022
            17  C3b C    16.2534  -16.0846
            18  N3a N    17.4659  -15.3846
            19  C7a C    17.4586  -18.2107
            20  C8y C    18.6449  -18.8957
            21  O6a O    17.4587  -16.8003
            22  C8x C    18.6450  -20.2998
            23  C8x C    19.8575  -20.9997
            24  C8x C    21.0699  -20.2996
            25  C8y C    21.0698  -18.8955
            26  C8x C    19.8573  -18.1956
            27  C5a C    22.2804  -18.1965
            28  N4y N    23.4790  -18.8886
            29  O5a O    22.2804  -16.8001
            30  C8y C    23.4791  -20.2997
            31  C8y C    24.6916  -20.9996
            32  C8x C    25.9040  -20.2994
            33  N4y N    25.9038  -18.8883
            34  C8y C    24.6913  -18.1885
            35  O5x O    24.6913  -16.8001
            36  O5x O    22.2450  -21.0127
            37  X   F    24.6918  -22.3999
            38  C1b C    27.1083  -18.1928
            39  O2a O    28.3100  -18.8867
            40  C1b C    29.4942  -18.2030
            41  C1a C    30.6871  -18.8919
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   13  17 1
            19   17  18 3
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   25  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 1
            37   28  34 1
            38   34  35 2
            39   30  36 2
            40   31  37 1
            41   33  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
///
ENTRY       D03988                      Drug
NAME        Aminopropylon
FORMULA     C16H22N4O2
EXACT_MASS  302.1743
MOL_WEIGHT  302.3715
EFFICACY    Analgesic
COMMENT     Component of Obelon (TN)
DBLINKS     CAS: 3690-04-8
            PubChem: 47205971
            LigandBox: D03988
            NIKKAJI: J8.212K
ATOM        22
            1   C8x C    26.6722  -25.6957
            2   C8x C    26.6722  -27.0961
            3   C8x C    27.8849  -27.7963
            4   C8x C    29.0978  -27.0961
            5   C8y C    29.0978  -25.6957
            6   C8x C    27.8849  -24.9955
            7   N4y N    30.3292  -24.9845
            8   N4y N    30.3292  -23.5841
            9   C8y C    31.6611  -25.4172
            10  C8y C    32.4843  -24.2843
            11  C8y C    31.6611  -23.1513
            12  C1a C    29.1912  -22.7571
            13  C1a C    32.0850  -21.8460
            14  O5x O    32.0916  -26.7424
            15  N1b N    33.6783  -25.0139
            16  C5a C    34.9044  -24.3380
            17  C1c C    36.1027  -25.0619
            18  N1c N    37.3288  -24.3860
            19  O5a O    34.9321  -22.9383
            20  C1a C    36.1452  -26.4518
            21  C1a C    38.5105  -25.1000
            22  C1a C    37.3566  -22.9865
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12    8  11 1
            13    8  12 1
            14   11  13 1
            15    9  14 2
            16   10  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21   17  20 1
            22   18  21 1
            23   18  22 1
///
ENTRY       D03989            Mixture   Drug
NAME        Aminopropylon, sulpyrine and dihenylpyraline teoclate;
            Obelon (TN)
COMPONENT   Diphenylpyraline teoclate [DR:D01627], Sulpyrine [DR:D01762], Aminopropylon [DR:D03988]
REMARK      ATC code: N02BB52
EFFICACY    Antipyretic
DBLINKS     PubChem: 17397995
///
ENTRY       D03990                      Drug
NAME        Enazadrem phosphate (USAN)
FORMULA     C18H25N3O. H3PO4
EXACT_MASS  397.1767
MOL_WEIGHT  397.4058
EFFICACY    Antipsoriatic, Arachidonate 5-lipoxygenase inhibitor
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 132956-22-0
            PubChem: 47205972
            LigandBox: D03990
ATOM        27
            1   C1b C    11.6149  -10.6401
            2   C1b C    12.8263   -9.9368
            3   C1b C    10.4094   -9.9368
            4   N1b N    14.0434  -10.6401
            5   C1b C     9.1979  -10.6401
            6   C8y C    15.2481   -9.9449
            7   N5x N    16.4915  -10.6626
            8   C8y C    17.7011   -9.9641
            9   C8y C    17.7010   -8.5673
            10  C8y C    16.4576   -7.8496
            11  N5x N    15.2480   -8.5481
            12  O1a O    18.9183   -7.8643
            13  C1a C    16.4576   -6.4400
            14  C1a C    18.9097  -10.6617
            15  C1b C     7.9630   -9.9307
            16  C1b C     6.7609  -10.6284
            17  C8y C     5.5738   -9.9466
            18  C8x C     5.5705   -8.5403
            19  C8x C     4.3565   -7.8431
            20  C8x C     3.1457   -8.5459
            21  C8x C     3.1489   -9.9522
            22  C8x C     4.3630  -10.6494
            23  P1b P    24.8676   -8.8832
            24  O1c O    24.8604   -7.4824
            25  O1c O    26.2685   -8.8832
            26  O1c O    23.4667   -8.8761
            27  O1c O    24.8604  -10.2841
BOND        27
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     1   2 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    9  12 1
            13   10  13 1
            14    8  14 1
            15    5  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   23  24 2
            25   23  25 1
            26   23  26 1
            27   23  27 1
///
ENTRY       D03991                      Drug
NAME        Encainide hydrochloride (USAN)
FORMULA     C22H28N2O2. HCl
EXACT_MASS  388.1918
MOL_WEIGHT  388.9309
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C01BC08
            Chemical structure group: DG00203
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 66794-74-9
            PubChem: 17397996
            ChEBI: 59880
            LigandBox: D03991
            NIKKAJI: J532.862D
ATOM        27
            1   X   Cl   41.7199  -19.3899
            2   C8y C    32.6900  -19.6700
            3   C8y C    33.8800  -18.9700
            4   N1b N    31.5000  -18.9700
            5   C8x C    32.6900  -21.0700
            6   C1b C    33.8800  -17.5700
            7   C8x C    35.1400  -19.6700
            8   C5a C    30.2400  -19.6700
            9   C8x C    33.8800  -21.7700
            10  C1b C    35.1400  -16.8700
            11  C8x C    35.1400  -21.0700
            12  C8y C    29.0500  -18.9700
            13  O5a O    30.2400  -21.0700
            14  C1y C    36.3300  -17.5700
            15  C8x C    27.8600  -19.6700
            16  C8x C    29.0500  -17.6400
            17  C1x C    36.3300  -18.9700
            18  N1y N    37.5200  -16.8700
            19  C8x C    26.6700  -19.0400
            20  C8x C    27.8600  -16.9400
            21  C1x C    37.5200  -19.6700
            22  C1x C    38.7800  -17.5700
            23  C8y C    26.6700  -17.6400
            24  C1x C    38.7800  -18.9700
            25  O2a O    25.3400  -16.9400
            26  C1a C    24.1500  -17.6400
            27  C1a C    37.5200  -15.4700
BOND        28
            1     2   3 2
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 2
            8     6  10 1
            9     7  11 2
            10    8  12 1
            11    8  13 2
            12   10  14 1
            13   12  15 2
            14   12  16 1
            15   14  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 1
            20   18  22 1
            21   19  23 2
            22   21  24 1
            23   23  25 1
            24   25  26 1
            25    9  11 1
            26   20  23 1
            27   22  24 1
            28   18  27 1
///
ENTRY       D03992                      Drug
NAME        Enciprazine hydrochloride (USAN)
FORMULA     C23H32N2O6. 2HCl
EXACT_MASS  504.1794
MOL_WEIGHT  505.4319
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 68576-88-5
            PubChem: 47205973
            LigandBox: D03992
            NIKKAJI: J365.004I
ATOM        33
            1   C8y C    20.8640  -18.0354
            2   O2a O    22.0734  -18.7267
            3   C8x C    19.6480  -18.7457
            4   C8x C    20.8640  -16.6275
            5   C1b C    23.2702  -18.0290
            6   C8y C    18.4387  -18.0354
            7   C8y C    19.6480  -15.9302
            8   C1c C    24.4796  -18.7392
            9   C8y C    18.4387  -16.6275
            10  O2a O    17.2292  -18.7267
            11  O2a O    19.6418  -14.5414
            12  O2a O    17.2355  -16.0001
            13  C1a C    16.0326  -18.0225
            14  C1a C    20.8448  -13.8375
            15  C1a C    17.2355  -14.5414
            16  C1b C    25.7034  -18.0446
            17  O1a O    24.4689  -20.1597
            18  N1y N    26.9073  -18.7515
            19  C1x C    26.8972  -20.1599
            20  C1x C    28.1045  -20.8686
            21  N1y N    29.3220  -20.1774
            22  C1x C    29.3321  -18.7690
            23  C1x C    28.1248  -18.0602
            24  C8y C    30.5276  -20.8851
            25  C8y C    30.5176  -22.2600
            26  C8x C    31.7249  -22.9688
            27  C8x C    32.9424  -22.2777
            28  C8x C    32.9524  -20.9027
            29  C8x C    31.7451  -20.1939
            30  O2a O    29.3019  -22.9501
            31  C1a C    28.1199  -22.2560
            32  X   Cl   35.9100  -21.8400
            33  X   Cl   35.9100  -21.8400
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7   9 2
            16    8  16 1
            17    8  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   21  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   25  30 1
            33   30  31 1
BRACKET     1    34.3700  -22.5400   34.3700  -21.0000
            1    36.8900  -21.0000   36.8900  -22.5400
            1  2
  ORIGINAL  1   32
  REPEAT    1   33
///
ENTRY       D03993                      Drug
NAME        Encyprate (USAN/INN)
FORMULA     C13H17NO2
EXACT_MASS  219.1259
MOL_WEIGHT  219.2796
EFFICACY    Antidepressant
DBLINKS     CAS: 2521-01-9
            PubChem: 47205974
            LigandBox: D03993
            NIKKAJI: J7.598A
ATOM        16
            1   C8x C    16.3800  -17.0100
            2   C8x C    16.3800  -15.6100
            3   C8x C    17.5700  -14.9100
            4   C8x C    18.8300  -15.6100
            5   C8y C    18.8300  -17.0100
            6   C8x C    17.5700  -17.7100
            7   C1b C    20.0200  -17.7100
            8   N1c N    21.2800  -17.0100
            9   C7a C    22.4700  -17.7100
            10  O7a O    23.6600  -17.0100
            11  C1b C    24.9200  -17.7100
            12  C1a C    26.0400  -17.0100
            13  O6a O    22.4700  -19.1100
            14  C1y C    21.2800  -15.6100
            15  C1x C    21.9800  -14.4200
            16  C1x C    20.5800  -14.4200
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 2
            14    8  14 1
            15   15  16 1
            16   16  14 1
            17   14  15 1
///
ENTRY       D03994                      Drug
NAME        Endralazine mesylate (USAN);
            Endralazine monomethanesulfonate;
            Migranal (TN)
FORMULA     C14H15N5O. CH4SO3
EXACT_MASS  365.1158
MOL_WEIGHT  365.4075
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      ATC code: C02DB03
            Chemical structure group: DG00262
EFFICACY    Antihypertensive
COMMENT     Hydrazinophthalazine derivative
INTERACTION  
DBLINKS     CAS: 65322-72-7
            PubChem: 47205975
            LigandBox: D03994
ATOM        25
            1   C8x C     3.9900  -13.5100
            2   C8x C     3.9900  -14.9100
            3   C8x C     5.2024  -15.6100
            4   C8x C     6.4149  -14.9100
            5   C8y C     6.4149  -13.5100
            6   C8x C     5.2024  -12.8100
            7   C1x C     8.8397  -14.9100
            8   N1y N     8.8397  -13.5100
            9   C5a C     7.6273  -12.8100
            10  C1x C    10.0522  -15.6100
            11  C8y C    11.2646  -14.9100
            12  C8y C    11.2646  -13.5100
            13  C1x C    10.0522  -12.8100
            14  O5a O     7.6273  -11.4100
            15  N5x N    12.4770  -15.6100
            16  N4x N    13.6895  -14.9100
            17  C8y C    13.6895  -13.5100
            18  C8x C    12.4770  -12.8100
            19  N2b N    14.9246  -12.7966
            20  N1a N    16.1319  -13.4934
            21  S4a S    21.6278  -14.3023
            22  C1a C    20.2279  -14.3023
            23  O1d O    23.0277  -14.3023
            24  O1d O    21.6278  -12.9024
            25  O1d O    21.6278  -15.7023
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 2
            16   11  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 2
            21   17  19 2
            22   19  20 1
            23   21  22 1
            24   21  23 1
            25   21  24 2
            26   21  25 2
///
ENTRY       D03995                      Drug
NAME        Endrysone (USAN/INN)
FORMULA     C22H30O3
EXACT_MASS  342.2195
MOL_WEIGHT  342.4718
EFFICACY    Anti-inflammatory (topical, ophthalimic)
DBLINKS     CAS: 35100-44-8
            PubChem: 47205976
            LigandBox: D03995
            NIKKAJI: J17.551J
ATOM        25
            1   C1z C    32.4710  -14.0214
            2   C1y C    32.4826  -15.3756
            3   C1y C    33.6220  -13.3239
            4   C1x C    31.2968  -13.3529
            5   C1y C    31.3084  -16.0615
            6   C1x C    34.8192  -15.4107
            7   C1x C    34.8019  -13.9865
            8   C5a C    33.6103  -11.9695
            9   C1y C    30.1112  -14.0387
            10  C1y C    30.1170  -15.3873
            11  C1x C    31.3084  -17.4215
            12  C1a C    34.7844  -11.2895
            13  O5a O    32.4420  -11.2895
            14  C1z C    28.9429  -16.0674
            15  C1y C    30.1345  -18.1132
            16  C2y C    28.9195  -17.4332
            17  C2x C    27.7687  -15.3989
            18  C2x C    27.7804  -18.1307
            19  C2x C    26.5888  -16.0790
            20  C5x C    26.6181  -17.5146
            21  O5x O    25.4279  -18.2340
            22  C1a C    28.9337  -14.6730
            23  O1a O    28.9049  -13.3466
            24  C1a C    30.1207  -19.4980
            25  C1a C    32.4594  -12.6293
BOND        28
            1     4   9 1
            2     5  10 1
            3     5  11 1
            4     8  12 1
            5     8  13 2
            6    10  14 1
            7    11  15 1
            8    14  16 1
            9    14  17 1
            10   16  18 2
            11   17  19 2
            12   18  20 1
            13    6   7 1
            14    9  10 1
            15   15  16 1
            16   19  20 1
            17    1   2 1
            18   20  21 2
            19    1   3 1
            20   14  22 1 #Up
            21    1   4 1
            22    9  23 1 #Up
            23    2   5 1
            24   15  24 1 #Down
            25    2   6 1
            26    3   7 1
            27    1  25 1 #Up
            28    3   8 1 #Up
///
ENTRY       D03996                      Drug
NAME        Englitazone sodium (USAN)
FORMULA     C20H18NO3S. Na
EXACT_MASS  375.0905
MOL_WEIGHT  375.4166
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 109229-57-4
            PubChem: 47205977
            LigandBox: D03996
ATOM        26
            1   C8x C    29.4000  -21.2800
            2   C8y C    29.4000  -19.8800
            3   C8x C    28.2100  -19.1800
            4   C8y C    26.9500  -19.8800
            5   C8y C    26.9500  -21.2800
            6   C8x C    28.2100  -21.9800
            7   C1x C    25.7600  -19.1800
            8   C1x C    24.5700  -19.8800
            9   C1y C    24.5700  -21.2800
            10  O2x O    25.7600  -21.9800
            11  C1b C    30.5900  -19.1800
            12  C1y C    31.7800  -19.8800
            13  C1b C    23.3100  -21.9800
            14  C8y C    22.1200  -21.2800
            15  C8x C    20.9300  -21.9800
            16  C8x C    19.7400  -21.2800
            17  C8x C    19.7400  -19.8800
            18  C8x C    20.9300  -19.1800
            19  C8x C    22.1200  -19.8800
            20  S2x S    33.1100  -19.3900
            21  C5x C    33.9500  -20.5100
            22  N1x N    33.1800  -21.7000 #-
            23  C5x C    31.7800  -21.2800
            24  O5x O    35.4200  -20.5100
            25  O5x O    30.5900  -21.9800
            26  Z   Na   32.9000  -23.1700 #+
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    9  13 1 #Up
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   12  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   21  24 2
            28   23  25 2
///
ENTRY       D03997                      Drug
NAME        Enilconazole (USAN/INN)
FORMULA     C14H14Cl2N2O
EXACT_MASS  296.0483
MOL_WEIGHT  297.1798
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C18739
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 35554-44-0
            PubChem: 47205978
            ChEBI: 81927
            LigandBox: D03997
            NIKKAJI: J21.235K
ATOM        19
            1   C8x C    26.5253  -16.5784
            2   C8y C    26.5253  -17.9889
            3   C8x C    27.7467  -18.6941
            4   C8y C    28.9683  -17.9889
            5   C8y C    28.9683  -16.5784
            6   C8x C    27.7467  -15.8732
            7   X   Cl   25.3038  -18.6941
            8   C1c C    30.2085  -15.8621
            9   O2a O    31.4227  -16.5630
            10  C1b C    30.2082  -14.4629
            11  X   Cl   30.2085  -18.7052
            12  C1b C    32.6138  -15.8751
            13  C2b C    33.8168  -16.5696
            14  C2a C    35.0135  -15.8785
            15  N4y N    31.4177  -13.7642
            16  C8x C    32.7335  -14.1847
            17  N5x N    33.5395  -13.0601
            18  C8x C    32.7190  -11.9460
            19  C8x C    31.4059  -12.3822
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    4  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 2
            15   10  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
///
ENTRY       D03998                      Drug
NAME        Eniluracil (USAN/INN)
FORMULA     C6H4N2O2
EXACT_MASS  136.0273
MOL_WEIGHT  136.1082
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Uracil [CPD:C00106] analog
            Ajunct
TARGET      DPYD [HSA:1806] [KO:K00207]
DBLINKS     CAS: 59989-18-3
            PubChem: 47205979
            ChEBI: 177783
            PDB-CCD: Y3G
            LigandBox: D03998
            NIKKAJI: J574.717A
ATOM        10
            1   N4x N    16.0300  -17.7800
            2   C8y C    16.0300  -19.1800
            3   N4x N    14.8400  -19.8800
            4   C8x C    13.5800  -19.1800
            5   C8y C    13.5800  -17.7800
            6   C8y C    14.8400  -17.0800
            7   O5x O    14.8400  -15.6800
            8   O5x O    17.2200  -19.8800
            9   C3b C    12.3734  -17.0700
            10  C3a C    11.1609  -16.3700
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    9  10 3
///
ENTRY       D03999                      Drug
NAME        Enisoprost (USAN/INN)
FORMULA     C22H36O5
EXACT_MASS  380.2563
MOL_WEIGHT  380.5182
EFFICACY    Anti-ulcerative, Prostaglandin E1 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER1 [HSA:5731] [KO:K04258]
DBLINKS     CAS: 81026-63-3
            PubChem: 47205980
            LigandBox: D03999
            NIKKAJI: J348.426B
ATOM        27
            1   C1y C    25.6618  -16.0706
            2   C1y C    25.6618  -14.6757
            3   C5x C    24.3352  -14.2447
            4   C1x C    23.5153  -15.3732
            5   C1y C    24.3352  -16.5017
            6   O5x O    23.9079  -12.9299
            7   O1a O    23.9079  -17.8164
            8   C1b C    26.8698  -13.1388
            9   C1b C    28.0779  -13.8363
            10  C2b C    26.8698  -17.6076
            11  C2b C    28.0779  -16.9101
            12  C1b C    29.2858  -17.6076
            13  C1d C    30.4938  -16.9101
            14  C1b C    31.7019  -17.6076
            15  C1b C    32.9098  -16.9101
            16  C1b C    34.1177  -17.6076
            17  C1a C    35.3258  -16.9101
            18  C2b C    29.3045  -13.1279
            19  C2b C    30.6994  -13.1279
            20  C1b C    31.8914  -13.8363
            21  C1b C    33.0994  -13.1388
            22  C7a C    34.3073  -13.8363
            23  O7a O    35.5153  -13.1388
            24  C1a C    36.7234  -13.8363
            25  O6a O    34.3073  -15.2311
            26  O1a O    31.4837  -15.9201
            27  C1a C    29.5038  -15.9201
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    1  10 1 #Up
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    9  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   22  25 2
            26   13  26 1
            27   13  27 1
///
ENTRY       D04000                      Drug
NAME        Enlimomab (USAN/INN)
EFFICACY    Anti-inflammatory, Anti-ICAM-1 antibody
COMMENT     Monoclonal antibody
TARGET      ICAM1 (CD54) [HSA:3383] [KO:K06490]
DBLINKS     CAS: 142864-19-5
            PubChem: 47205981
///
ENTRY       D04001                      Drug
NAME        Enloplatin (USAN/INN)
FORMULA     Pt. C7H16N2O. C6H6O4
EXACT_MASS  481.1176
MOL_WEIGHT  481.4082
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 111523-41-2
            PubChem: 47205982
            LigandBox: D04001
ATOM        21
            1   C1x C    13.5800  -19.7400
            2   C1x C    14.9800  -19.7400
            3   C1z C    15.6800  -18.5276
            4   C1x C    14.9800  -17.3151
            5   C1x C    13.5800  -17.3151
            6   O2x O    12.8800  -18.5276
            7   C1b C    16.3800  -19.7400
            8   N1a N    17.7800  -19.7400
            9   N1a N    17.7800  -17.3151
            10  C1b C    16.3800  -17.3151
            11  O6a O    22.4700  -19.7400 #-
            12  C6a C    23.8700  -19.7400
            13  C1z C    24.5700  -18.5276
            14  C6a C    23.8700  -17.3151
            15  O6a O    22.4700  -17.3151 #-
            16  C1x C    25.5599  -19.5175
            17  C1x C    26.5499  -18.5276
            18  C1x C    25.5599  -17.5376
            19  O6a O    24.5810  -16.0840
            20  O6a O    24.5700  -20.9524
            21  Z   Pt   20.1600  -18.6900 #2+
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     9  10 1
            10    3  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   14  19 2
            20   12  20 2
///
ENTRY       D04002                      Drug
NAME        Enofelast (USAN/INN)
FORMULA     C16H15FO
EXACT_MASS  242.1107
MOL_WEIGHT  242.2881
EFFICACY    Antiasthmatic
DBLINKS     CAS: 127035-60-3
            PubChem: 17397997
            LigandBox: D04002
            NIKKAJI: J328.571E
ATOM        18
            1   C8y C    27.3895  -19.4789
            2   C8y C    27.3895  -18.0774
            3   C8y C    26.1983  -17.3767
            4   C8x C    24.9369  -18.0774
            5   C8y C    24.9369  -19.4789
            6   C8x C    26.1983  -20.1797
            7   O1a O    28.5808  -17.3767
            8   C2b C    23.7457  -20.1797
            9   C1a C    28.5808  -20.1797
            10  C1a C    26.1983  -15.9752
            11  C2b C    22.5544  -19.4789
            12  C8y C    21.3631  -20.1797
            13  C8x C    20.1718  -19.4789
            14  C8x C    18.9105  -20.1797
            15  C8y C    18.9105  -21.5812
            16  C8x C    20.1018  -22.2819
            17  C8x C    21.3631  -21.5812
            18  X   F    17.7192  -22.2819
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     5   8 1
            9     1   9 1
            10    3  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
///
ENTRY       D04003                      Drug
NAME        Enolicam sodium (USAN);
            Enolicam sodium monohydrate
FORMULA     C17H11Cl3NO4S. Na. H2O
EXACT_MASS  470.9478
MOL_WEIGHT  472.7026
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
EFFICACY    Anti-inflammatory, Antirheumatic
COMMENT     Oxicams
INTERACTION  
DBLINKS     CAS: 73574-69-3
            PubChem: 17397998
            LigandBox: D04003
ATOM        28
            1   C2y C    21.8334  -15.2694
            2   C8y C    20.9913  -14.1598
            3   C8y C    21.3265  -12.8030
            4   S2x S    22.5875  -12.2249
            5   C2y C    23.2392  -15.2946
            6   C1x C    23.8411  -12.8472
            7   C1x C    24.1276  -14.2159
            8   C8x C    20.3194  -11.8346
            9   C8x C    18.9774  -12.2227
            10  C8y C    18.6422  -13.5795
            11  C8x C    19.6493  -14.5476
            12  X   Cl   17.2774  -13.9739
            13  O1a O    21.1989  -16.5191 #-
            14  O5a O    23.1957  -17.7191
            15  C5a C    23.9173  -16.5194
            16  N1b N    25.3398  -16.5449
            17  C8y C    26.0726  -15.3270
            18  C8x C    27.4398  -15.3518
            19  C8y C    28.1617  -14.1523
            20  C8y C    27.4838  -12.8573
            21  C8x C    26.1166  -12.9025
            22  C8x C    25.3947  -14.1021
            23  X   Cl   28.1855  -11.6538
            24  O3c O    23.5775  -11.2349
            25  O3c O    21.5976  -11.2349
            26  X   Cl   29.5390  -14.1231
            27  Z   Na   19.0400  -16.5200 #+
            28  O0  O    29.3300  -17.2200
BOND        28
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   14  15 2
            16    5  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26    4  24 2
            27    4  25 2
            28   19  26 1
///
ENTRY       D04004                      Drug
NAME        Enoximone (USAN/INN);
            Perfan (TN)
FORMULA     C12H12N2O2S
EXACT_MASS  248.0619
MOL_WEIGHT  248.3009
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
             DG01507  Phosphodiesterase III inhibitor
REMARK      ATC code: C01CE03
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 77671-31-9
            PubChem: 17397999
            LigandBox: D04004
            NIKKAJI: J22.780C
ATOM        17
            1   C8x C    20.9300  -15.6800
            2   C8y C    20.9300  -17.0800
            3   C8x C    19.7400  -17.7800
            4   C8x C    18.4800  -17.0800
            5   C8y C    18.4800  -15.6800
            6   C8x C    19.7400  -14.9800
            7   C5a C    17.2900  -14.9800
            8   C8y C    16.1000  -15.6800
            9   O5a O    17.2900  -13.5800
            10  S2a S    22.1200  -17.7800
            11  C1a C    23.3100  -17.0800
            12  N4x N    16.1000  -17.0800
            13  C8y C    14.7700  -17.5000
            14  N4x N    13.9300  -16.3800
            15  C8y C    14.7000  -15.2600
            16  C1a C    14.2800  -13.9300
            17  O5x O    14.3500  -18.8300
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    8  15 2
            17   15  16 1
            18   13  17 2
///
ENTRY       D04005                      Drug
NAME        Enpiroline phosphate (USAN)
FORMULA     C19H18F6N2O. H3PO4
EXACT_MASS  502.1092
MOL_WEIGHT  502.3446
EFFICACY    Antimalarial
DBLINKS     CAS: 66364-74-7
            PubChem: 47205983
            LigandBox: D04005
ATOM        33
            1   C8y C    16.3183  -17.3314
            2   C8x C    16.3417  -15.9353
            3   C8y C    15.0916  -18.0149
            4   N5x N    17.5159  -18.0498
            5   C8y C    17.5569  -15.2576
            6   C8y C    18.7368  -17.3664
            7   C8x C    18.7544  -15.9702
            8   C1c C    17.5393  -13.8555
            9   C1d C    19.9344  -18.0791
            10  C1y C    18.7544  -13.1546
            11  X   F    21.1378  -18.7802
            12  X   F    20.6236  -16.8639
            13  X   F    19.2276  -19.2883
            14  C1x C    19.9694  -13.8555
            15  N1x N    18.7544  -11.7526
            16  C1x C    21.1845  -13.1486
            17  C1x C    19.9694  -11.0515
            18  C1x C    21.1845  -11.7467
            19  C8x C    13.9112  -17.3097
            20  C8x C    12.6886  -17.9915
            21  C8y C    12.6676  -19.3913
            22  C8x C    13.8480  -20.0965
            23  C8x C    15.1408  -19.4147
            24  C1d C    11.4387  -20.0767
            25  X   F    10.2263  -20.7767
            26  X   F    10.7536  -18.8692
            27  X   F    12.1352  -21.3041
            28  O1a O    16.3280  -13.1661
            29  P1b P    25.6883  -17.8303
            30  O1c O    25.6810  -16.4296
            31  O1c O    27.0892  -17.8303
            32  O1c O    24.2875  -17.8232
            33  O1c O    25.6810  -19.2312
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 2
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    6   7 1
            19   17  18 1
            20    3  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    3  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 1
            29   24  27 1
            30    8  28 1 #Down
            31   29  30 2
            32   29  31 1
            33   29  32 1
            34   29  33 1
///
ENTRY       D04006                      Drug
NAME        Enprofylline (USAN/INN)
FORMULA     C8H10N4O2
EXACT_MASS  194.0804
MOL_WEIGHT  194.1906
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
EFFICACY    Bronchodilator, Adenosine receptor antagonist
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2 [HSA:135 136] [KO:K04266 K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 41078-02-8
            PubChem: 17398000
            ChEBI: 126237
            LigandBox: D04006
            NIKKAJI: J16.542E
ATOM        14
            1   N4x N    14.2100  -16.5200
            2   C8y C    14.2100  -17.9200
            3   N4y N    13.0200  -18.6200
            4   C8y C    11.7600  -17.9200
            5   C8y C    11.7600  -16.5200
            6   C8y C    13.0200  -15.8200
            7   O5x O    13.0200  -14.4200
            8   O5x O    15.4000  -18.6200
            9   N5x N    10.4300  -18.3400
            10  C8x C     9.6600  -17.2200
            11  N4x N    10.4300  -16.1000
            12  C1b C    13.0200  -20.0200
            13  C1b C    11.8300  -20.7200
            14  C1a C    11.8300  -22.1200
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 1
            13    3  12 1
            14   12  13 1
            15   13  14 1
///
ENTRY       D04007                      Drug
NAME        Enpromate (USAN/INN)
FORMULA     C22H23NO2
EXACT_MASS  333.1729
MOL_WEIGHT  333.4235
EFFICACY    Antineoplastic
DBLINKS     CAS: 10087-89-5
            PubChem: 17398001
            ChEBI: 177825
            LigandBox: D04007
            NIKKAJI: J8.979F
ATOM        25
            1   C1d C    19.6731  -18.7521
            2   C8y C    18.4682  -19.4480
            3   C8y C    20.8896  -19.4480
            4   O7a O    19.6789  -17.3601
            5   C3b C    18.3103  -17.8981
            6   C8x C    18.4682  -20.8401
            7   C8x C    17.2692  -18.7521
            8   C8x C    20.8779  -20.8401
            9   C8x C    22.0886  -18.7521
            10  C7a C    20.8896  -16.6641
            11  C8x C    17.2692  -21.5362
            12  C8x C    16.0644  -19.4480
            13  C8x C    22.0829  -21.5362
            14  C8x C    23.2936  -19.4480
            15  N1b N    20.8896  -15.2721
            16  C8x C    16.0644  -20.8401
            17  C8x C    23.2877  -20.8401
            18  C1y C    22.0946  -14.5819
            19  C1x C    23.2936  -15.2779
            20  C1x C    22.0886  -13.1899
            21  C1x C    24.4984  -14.5819
            22  C1x C    23.2994  -12.4938
            23  C1x C    24.4984  -13.1899
            24  C3a C    17.0978  -17.1981
            25  O6a O    22.0773  -17.3515
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   12  16 2
            24   14  17 1
            25   22  23 1
            26    5  24 3
            27   10  25 2
///
ENTRY       D04008                      Drug
NAME        Entecavir (USP);
            Entecavir hydrate (JAN);
            Baraclude (TN)
FORMULA     C12H15N5O3. H2O
EXACT_MASS  295.1281
MOL_WEIGHT  295.2945
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
REMARK      Therapeutic category: 6250
            ATC code: J05AF10
            Chemical structure group: DG00661
            Product (DG00661): D04008<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   Hepatitis B [DS:H00412]
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 209216-23-9
            PubChem: 17398002
            ChEBI: 59902
            LigandBox: D04008
ATOM        21
            1   O0  O    30.7234  -17.2838
            2   C8y C    23.0300  -15.3300
            3   C8y C    23.0300  -16.8000
            4   C8y C    24.0100  -14.6300
            5   N5x N    21.7000  -14.9800
            6   N4y N    21.7700  -17.2900
            7   N5x N    24.2200  -17.4300
            8   O5x O    24.0100  -13.2300
            9   N4x N    25.3400  -15.1900
            10  C8x C    20.8600  -16.1700
            11  C1y C    20.1600  -18.4100
            12  C8y C    25.3400  -16.7300
            13  C2y C    19.0400  -17.5700
            14  C1x C    19.6700  -19.6000
            15  N1a N    26.6000  -17.2900
            16  C1y C    17.9200  -18.2700
            17  C1y C    18.3400  -19.6000
            18  C1b C    16.6600  -17.8500
            19  O1a O    15.6100  -18.6900
            20  C2a C    19.0400  -16.1700
            21  O1a O    17.5000  -20.7200
BOND        22
            1     2   3 2
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 2
            7     4   9 1
            8     5  10 2
            9    11   6 1 #Up
            10    7  12 2
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   16  18 1 #Up
            17   18  19 1
            18    6  10 1
            19    9  12 1
            20   16  17 1
            21   13  20 2
            22   17  21 1 #Down
///
ENTRY       D04009                      Drug
NAME        Entsufon sodium (USAN)
FORMULA     C20H33O6S. Na
EXACT_MASS  424.1896
MOL_WEIGHT  424.5272
EFFICACY    Detergent
COMMENT     Component of Phisohex (TN)
DBLINKS     CAS: 2917-94-4
            PubChem: 47205984
            LigandBox: D04009
            NIKKAJI: J7.934K
ATOM        28
            1   C8y C    23.4980  -15.4799
            2   C8x C    23.4980  -14.0831
            3   C8x C    24.6853  -13.3846
            4   C8y C    25.9425  -14.0831
            5   C8x C    25.9425  -15.4799
            6   C8x C    24.6853  -16.1784
            7   C1d C    22.3106  -16.1784
            8   O2a O    27.1298  -13.3846
            9   C1b C    28.3453  -14.0731
            10  C1b C    29.5240  -13.3796
            11  O2a O    30.7267  -14.0611
            12  C1b C    31.8953  -13.3737
            13  C1b C    33.1029  -14.0582
            14  O2a O    34.3203  -13.3418
            15  C1b C    35.5267  -14.0248
            16  C1b C    36.7238  -13.3200
            17  S4a S    37.9179  -13.9961
            18  O1d O    39.0902  -13.3059 #-
            19  O1d O    36.9301  -14.9837
            20  O1d O    38.9056  -14.9837
            21  C1b C    21.0964  -15.4907
            22  C1d C    19.8522  -16.2090
            23  C1a C    18.6082  -16.9272
            24  C1a C    20.5705  -17.4530
            25  C1a C    19.1340  -14.9649
            26  C1a C    22.3221  -17.5700
            27  C1a C    22.3106  -14.7784
            28  Z   Na   38.6473  -11.6321 #+
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   17  20 2
            21    7  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 1
            25   22  25 1
            26    7  26 1
            27    7  27 1
///
ENTRY       D04010                      Drug
NAME        Enviradene (USAN)
FORMULA     C19H21N3O2S
EXACT_MASS  355.1354
MOL_WEIGHT  355.4539
EFFICACY    Antiviral
DBLINKS     CAS: 80883-55-2
            PubChem: 47205985
            LigandBox: D04010
            NIKKAJI: J23.587C
ATOM        25
            1   C8y C    18.0600  -15.4700
            2   C8x C    18.0600  -16.8700
            3   C8x C    16.8700  -17.5700
            4   C8y C    15.6100  -16.8700
            5   C8y C    15.6100  -15.4700
            6   C8x C    16.8700  -14.7700
            7   N5x N    14.2800  -17.2900
            8   C8y C    13.5100  -16.1700
            9   N4y N    14.2800  -15.0500
            10  N1a N    12.1100  -16.1700
            11  S4a S    13.8246  -13.7261
            12  C1c C    15.0370  -13.0261
            13  O3c O    13.1246  -12.5137
            14  O3c O    12.5245  -14.3188
            15  C1a C    16.2565  -13.7303
            16  C1a C    15.0370  -11.6201
            17  C2c C    19.2753  -14.7749
            18  C8y C    20.4637  -15.4677
            19  C2b C    19.2811  -13.3703
            20  C1a C    20.4729  -12.6885
            21  C8x C    20.4579  -16.8699
            22  C8x C    21.6675  -17.5749
            23  C8x C    22.8828  -16.8799
            24  C8x C    22.8886  -15.4778
            25  C8x C    21.6791  -14.7727
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   12  15 1
            17   12  16 1
            18    1  17 1
            19   17  18 1
            20   17  19 2
            21   19  20 1
            22   18  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   18  25 1
///
ENTRY       D04011            Mixture   Drug
NAME        Chondroitin sulfate sodium and sodium salicylate;
            Kashowadol (TN)
COMPONENT   Chondroitin sulfate sodium [DR:D04078], Sodium salicylate [DR:D00566]
REMARK      Therapeutic category: 1149
            Product: D04011<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 17398003
///
ENTRY       D04012                      Drug
NAME        Enviroxime (USAN/INN)
FORMULA     C17H18N4O3S
EXACT_MASS  358.11
MOL_WEIGHT  358.4148
EFFICACY    Antiviral
DBLINKS     CAS: 72301-79-2
            PubChem: 47205986
            LigandBox: D04012
            NIKKAJI: J18.804B
ATOM        25
            1   C8y C    42.8300  -27.0671
            2   C8x C    42.8300  -28.4711
            3   C8x C    41.6367  -29.1730
            4   C8y C    40.3732  -28.4711
            5   C8y C    40.3732  -27.0671
            6   C8x C    41.6367  -26.3653
            7   N5x N    39.0395  -28.8921
            8   C8y C    38.2675  -27.7690
            9   N4y N    39.0395  -26.6460
            10  N1a N    36.8636  -27.7690
            11  S4a S    38.5829  -25.3184
            12  C1c C    39.7987  -24.6165
            13  O3c O    37.8810  -24.1027
            14  O3c O    37.2791  -25.9128
            15  C1a C    41.0215  -25.3227
            16  C1a C    39.7987  -23.2066
            17  C2c C    44.0428  -26.3735
            18  C8y C    45.2498  -27.0770
            19  C8x C    45.2444  -28.4898
            20  C8x C    46.4541  -29.1945
            21  C8x C    47.6692  -28.4992
            22  C8x C    47.6747  -27.0864
            23  C8x C    46.4650  -26.3817
            24  N2b N    44.0482  -24.9901
            25  O1b O    45.2497  -24.3027
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   12  15 1
            17   12  16 1
            18    1  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   17  24 2
            27   24  25 1
///
ENTRY       D04013                      Drug
NAME        Enzacamene (USP/INN);
            Eusolex (TN)
FORMULA     C18H22O
EXACT_MASS  254.1671
MOL_WEIGHT  254.3667
EFFICACY    Ultraviolet screen (absorber)
DBLINKS     CAS: 36861-47-9
            PubChem: 47205987
            LigandBox: D04013
            NIKKAJI: J268.822K
ATOM        19
            1   C1y C    27.5880  -14.6773
            2   C1z C    26.9020  -13.6483
            3   C2y C    28.8227  -15.3633
            4   C1x C    26.0788  -14.9517
            5   C1z C    26.9020  -15.8435
            6   C5x C    28.2053  -16.7353
            7   C1x C    25.3928  -16.2551
            8   C2b C    29.9889  -14.6773
            9   C8y C    31.2237  -15.3633
            10  C8x C    31.2237  -16.7353
            11  C8x C    32.3899  -17.4213
            12  C8y C    33.6247  -16.7353
            13  C8x C    33.6247  -15.3633
            14  C8x C    32.3899  -14.6773
            15  C1a C    34.8071  -17.4311
            16  C1a C    26.2020  -12.4359
            17  C1a C    25.5288  -14.0163
            18  C1a C    26.4623  -17.2045
            19  O5x O    28.5831  -18.0794
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     3   8 2
            10    8   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18    2  16 1
            19    2  17 1
            20    5  18 1
            21    6  19 2
///
ENTRY       D04014                      Drug
NAME        Enzastaurin hydrochloride (JAN/USAN)
FORMULA     C32H29N5O2. HCl
EXACT_MASS  551.2088
MOL_WEIGHT  552.0659
REMARK      Chemical structure group: DG03140
EFFICACY    Antineoplastic, Protein kinase C inhibitor
TARGET      PRKCB [HSA:5579] [KO:K19662]
DBLINKS     CAS: 359017-79-1
            PubChem: 47205988
            LigandBox: D04014
ATOM        40
            1   C2y C    27.5800  -15.3300
            2   C2y C    27.5800  -16.7300
            3   C5x C    26.2500  -17.1500
            4   N1x N    25.4100  -16.0300
            5   C5x C    26.2500  -14.9100
            6   O5x O    25.8220  -13.5770
            7   O5x O    25.8220  -18.4830
            8   C8y C    28.7924  -17.4300
            9   C8y C    28.7924  -14.6300
            10  C8y C    28.7924  -13.2302
            11  C8y C    28.7924  -18.8298
            12  C8x C    30.1237  -15.0625
            13  N4y N    30.9465  -13.9300
            14  C8y C    30.1237  -12.7976
            15  C8y C    30.1237  -19.2624
            16  N4y N    30.9465  -18.1300
            17  C8x C    30.1237  -16.9975
            18  C1y C    32.3400  -13.9300
            19  C1a C    32.3400  -18.1300
            20  C8x C    30.4147  -11.4282
            21  C8x C    29.3743  -10.4914
            22  C8x C    28.0430  -10.9240
            23  C8x C    27.7520  -12.2934
            24  C8x C    27.7520  -19.7666
            25  C8x C    28.0430  -21.1360
            26  C8x C    29.3743  -21.5686
            27  C8x C    30.4147  -20.6318
            28  C1x C    33.0400  -15.1424
            29  C1x C    34.4400  -15.1424
            30  N1y N    35.1400  -13.9299
            31  C1x C    34.4400  -12.7175
            32  C1x C    33.0400  -12.7176
            33  C1b C    36.5400  -13.9299
            34  C8y C    37.2401  -15.1424
            35  N5x N    36.5497  -16.3380
            36  C8x C    37.2495  -17.5505
            37  C8x C    38.6495  -17.5506
            38  C8x C    39.3399  -16.3550
            39  C8x C    38.6401  -15.1425
            40  X   Cl   36.6800  -19.9500
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     3   7 2
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11    8  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19    8  17 2
            20   13  18 1
            21   16  19 1
            22   14  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   10  23 2
            27   11  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   15  27 2
            32   18  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   18  32 1
            38   30  33 1
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   37  38 1
            44   38  39 2
            45   34  39 1
///
ENTRY       D04015                      Drug
NAME        Epafipase (USAN/INN)
FORMULA     C2016H3107N545O586S14
EXACT_MASS  44775.6167
MOL_WEIGHT  44803.4507
SEQUENCE    AAASFGQTKI PRGNGPYSVG CTDLMFDHTN KGTFLRLYYP SQDNDRLDTL WIPNKEYFWG
            LSKFLGTHWL MGNILRLLFG SMTTPANWNS PLRPGEKYPL VVFSHGLGAF RTLYSAIGID
            LASHGFIVAA VEHRDRSASA TYYFKDQSAA EIGDKSWLYL RTLKQEEETH IRNEQVRQRA
            KECSQALSLI LDIDHGKPVK NALDLKFDME QLKDSIDREK IAVIGHSFGG ATVIQTLSED
            QRFRCGIALD AWMFPLGDEV YSRIPQPLFF INSEYFQYPA NIIKMKKCYS PDKERKMITI
            RGSVHQNFAD FTFATGKIIG HMLKLKGDID SNVAIDLSNK ASLAFLQKHL GLHKDFDQWD
            CLIEGDDENL IPGTNINTTN QHIMLQNSSG IEKYN
  TYPE      Peptide
EFFICACY    Antiallergic, Antiasthmatic, Platelet activating factor antagonist
COMMENT     PAF [CPD:C04598] antagonist (PAF acetylhydrolase)
DBLINKS     CAS: 208576-22-1
            PubChem: 47205989
///
ENTRY       D04016            Mixture   Drug
NAME        Camphor and sodium salicylate;
            Camphorin (TN)
COMPONENT   d-Camphor [DR:D06392], Sodium salicylate [DR:D00566]
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 17398004
///
ENTRY       D04017                      Drug
NAME        Eperezolid (USAN/INN)
FORMULA     C18H23FN4O5
EXACT_MASS  394.1652
MOL_WEIGHT  394.3974
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Oxazolidinones
TARGET      50S ribosomal subunit
DBLINKS     CAS: 165800-04-4
            PubChem: 47205990
            LigandBox: D04017
ATOM        28
            1   C8x C    29.0668  -15.2806
            2   C8y C    29.0668  -16.6823
            3   C8x C    30.2807  -17.3831
            4   C8x C    31.4947  -16.6823
            5   C8y C    31.4947  -15.2806
            6   C8y C    30.2807  -14.5797
            7   N1y N    32.7273  -14.5687
            8   N1y N    27.8529  -17.3831
            9   X   F    30.2807  -13.1782
            10  C1x C    33.9340  -15.2653
            11  C1x C    35.1477  -14.5643
            12  N1y N    35.1477  -13.1626
            13  C1x C    33.9411  -12.4660
            14  C1x C    32.7272  -13.1670
            15  C5a C    36.3671  -12.4583
            16  C1b C    37.5806  -13.1587
            17  O5a O    36.3668  -11.0754
            18  O1a O    38.7610  -12.4769
            19  C1x C    26.5438  -16.9504
            20  C1y C    25.7265  -18.0638
            21  O7x O    26.5327  -19.1852
            22  C7x C    27.8483  -18.7649
            23  O6a O    29.0095  -19.6172
            24  C1b C    24.2937  -18.0561
            25  N1b N    23.5821  -16.8077
            26  C5a C    22.1941  -16.8002
            27  O5a O    21.4740  -18.0317
            28  C1a C    21.5084  -15.5981
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     6   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20    8  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    8  22 1
            25   22  23 2
            26   20  24 1 #Up
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
///
ENTRY       D04018                      Drug
NAME        Ephedrine sulfate (USP);
            Akovaz (TN);
            Corphedra (TN);
            Emerphed (TN)
FORMULA     (C10H15NO)2. H2SO4
EXACT_MASS  428.1981
MOL_WEIGHT  428.5429
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
REMARK      ATC code: C01CA26 R01AA03 R01AB05 R03CA02 S01FB02
            Chemical structure group: DG00227
            Product (DG00227): D01386<JP/US> D04018<US>
EFFICACY    Antihypotensive, Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 134-72-5
            PubChem: 47205991
            LigandBox: D04018
            NIKKAJI: J244.279E
ATOM        29
            1   C8x C     4.7808   -5.6980
            2   C8x C     4.7808   -7.1001
            3   C8x C     5.9980   -7.8012
            4   C8x C     7.2081   -7.1001
            5   C8y C     7.2081   -5.6980
            6   C8x C     5.9980   -4.9969
            7   C1c C     8.4136   -4.9969
            8   C1c C     9.6245   -5.6908
            9   N1b N    10.8354   -4.9898
            10  C1a C    12.0464   -5.6837
            11  O1a O     8.4091   -3.5948
            12  C1a C     9.6275   -7.0930
            13  S4a S    18.7990   -5.6463
            14  O1d O    20.1988   -5.6463
            15  O1d O    17.3991   -5.6861
            16  O1d O    18.8618   -7.0461
            17  O1d O    18.8025   -4.2464
            18  C8x C     4.7808   -5.6980
            19  C8x C     5.9980   -4.9969
            20  C8y C     7.2081   -5.6980
            21  C1c C     8.4136   -4.9969
            22  C1c C     9.6245   -5.6908
            23  N1b N    10.8354   -4.9898
            24  C1a C    12.0464   -5.6837
            25  C1a C     9.6275   -7.0930
            26  O1a O     8.4091   -3.5948
            27  C8x C     7.2081   -7.1001
            28  C8x C     5.9980   -7.8012
            29  C8x C     4.7808   -7.1001
BOND        28
            1    13  14 1
            2    13  15 1
            3    13  16 2
            4    13  17 2
            5     6   1 1
            6     5   7 1
            7     1   2 2
            8     7   8 1
            9     2   3 1
            10    8   9 1
            11    3   4 2
            12    9  10 1
            13    4   5 1
            14    7  11 1 #Up
            15    5   6 2
            16    8  12 1 #Up
            17   19  18 1
            18   20  21 1
            19   18  29 2
            20   21  22 1
            21   29  28 1
            22   22  23 1
            23   28  27 2
            24   23  24 1
            25   27  20 1
            26   21  26 1 #Up
            27   20  19 2
            28   22  25 1 #Up
BRACKET     1     3.9900   -8.6800    3.9900   -2.7300
            1    13.9300   -2.7300   13.9300   -8.6800
            1  2
  ORIGINAL  1    1   6   5   7   8   9  10  12  11   4   3   2
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D04019            Mixture   Drug
NAME        Isopropylantipyrine, allyl isopropyl acetyl urea, phenacetin and anhydrous caffeine;
            Sedes G (TN)
COMPONENT   Isopropylantipyrine [DR:D01380], Allyl isopropyl acetyl urea [DR:D03975], Phenacetin [DR:D00569], Anhydrous caffeine [DR:D00528]
REMARK      ATC code: N02BB54 N02BE53
EFFICACY    Analgesic
DBLINKS     PubChem: 17398005
///
ENTRY       D04020                      Drug
NAME        Epicillin (USAN/INN);
            Dexacillin (TN)
FORMULA     C16H21N3O4S
EXACT_MASS  351.1253
MOL_WEIGHT  351.4206
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA07
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 26774-90-3
            PubChem: 47205992
            LigandBox: D04020
            NIKKAJI: J9.799C
ATOM        24
            1   C1y C    24.1327  -14.3103
            2   C5x C    24.1327  -15.7152
            3   N1y N    25.5375  -15.7152
            4   C1y C    25.5375  -14.3103
            5   C1y C    26.8720  -16.1365
            6   C1z C    27.7147  -15.0126
            7   S2x S    26.8720  -13.8888
            8   C1a C    28.6982  -15.9960
            9   C1a C    28.6982  -14.0293
            10  C6a C    27.3636  -17.4710
            11  O6a O    28.7683  -17.4710
            12  O6a O    26.5207  -18.5948
            13  N1b N    22.9386  -13.6079
            14  C5a C    21.7446  -14.3103
            15  O5x O    22.9386  -16.4175
            16  O5a O    21.7446  -15.7152
            17  C1c C    20.5251  -13.6128
            18  C2y C    19.3328  -14.3080
            19  N1a N    20.5251  -12.2116
            20  C2x C    18.1192  -13.6074
            21  C1x C    16.9058  -14.3080
            22  C2x C    16.9058  -15.7093
            23  C2x C    18.1192  -16.4099
            24  C1x C    19.3328  -15.7093
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   18  24 1
///
ENTRY       D04021                      Drug
NAME        Epimestrol (USAN/INN)
FORMULA     C19H26O3
EXACT_MASS  302.1882
MOL_WEIGHT  302.4079
REMARK      Same as: C14593
            ATC code: G03GB03
EFFICACY    Ovulation inducing agent, Anterior pituitary activator
DBLINKS     CAS: 7004-98-0
            PubChem: 47205993
            ChEBI: 34738
            LigandBox: D04021
            NIKKAJI: J8.873K
ATOM        22
            1   C8x C    18.2937  -18.0559
            2   C8y C    18.2937  -19.4159
            3   C8x C    19.4713  -20.0957
            4   C8y C    20.6490  -19.4159
            5   C8y C    20.6490  -18.0559
            6   C8x C    19.4713  -17.3760
            7   C1x C    21.8267  -20.0957
            8   C1x C    23.0044  -19.4159
            9   C1y C    23.0044  -18.0559
            10  C1y C    21.8267  -17.3760
            11  C1y C    24.1822  -17.3760
            12  C1z C    24.1822  -16.0161
            13  C1x C    23.0044  -15.3362
            14  C1x C    21.8267  -16.0161
            15  C1x C    26.5375  -17.3760
            16  C1y C    26.5375  -16.0161
            17  C1y C    25.3598  -15.3362
            18  C1a C    24.1392  -14.6563
            19  O1a O    25.3650  -13.9763
            20  O1a O    27.7356  -15.3244
            21  O2a O    17.0744  -20.1200
            22  C1a C    15.8494  -19.4134
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Down
            23   16  20 1 #Down
            24    2  21 1
            25   21  22 1
///
ENTRY       D04022            Mixture   Drug
NAME        Sodium salicylate, dibucaine hydrocholoride and calcium bromide;
            Neo vitacain (TN)
COMPONENT   Sodium salicylate [DR:D00566], Dibcaine hydrochloride [DR:D02220], Calcium bromide [DR:D01723]
REMARK      Therapeutic category: 1143 1149
            Product: D04022<JP>
EFFICACY    Pain relief
DBLINKS     PubChem: 17398006
///
ENTRY       D04023                      Drug
NAME        Erlotinib hydrochloride (JAN/USAN);
            Tarceva (TN)
FORMULA     C22H23N3O4. HCl
EXACT_MASS  429.1455
MOL_WEIGHT  429.8967
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EB02
            Chemical structure group: DG00711
            Product (DG00711): D04023<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (EGFR mutation positive) [DS:H00014]
            Pancreatic cancer [DS:H00019]
TARGET      EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
  NETWORK   N10005  First/second-generation tyrosine kinase inhibitor to EGFR mutation
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 183319-69-9
            PubChem: 17398007
            ChEBI: 53509
            LigandBox: D04023
ATOM        30
            1   C8x C    10.3936  -13.0286
            2   N5x N    10.3936  -14.4351
            3   C8y C    11.6594  -15.1383
            4   C8y C    12.8550  -14.4351
            5   C8y C    12.8550  -13.0286
            6   N5x N    11.6594  -12.3253
            7   C8x C    14.0505  -15.1383
            8   C8y C    15.2460  -14.4351
            9   C8y C    15.2460  -13.0286
            10  C8x C    14.0505  -12.3253
            11  N1b N    11.6594  -16.4745
            12  C8y C    12.8550  -17.1777
            13  C8x C    12.8550  -18.5842
            14  C8y C    14.0505  -19.2875
            15  C8x C    15.2460  -18.5842
            16  C8x C    15.2460  -17.1777
            17  C8x C    14.0505  -16.4745
            18  O2a O    16.4640  -12.3253
            19  C1b C    17.6821  -13.0286
            20  C1b C    18.9002  -12.3253
            21  O2a O    20.1182  -13.0286
            22  C1a C    21.3363  -12.3253
            23  O2a O    16.4640  -15.1383
            24  C1b C    17.6821  -14.4351
            25  C1b C    18.9002  -15.1383
            26  O2a O    20.1182  -14.4351
            27  C1a C    21.3363  -15.1383
            28  C3b C    14.0500  -20.7199
            29  C3a C    14.0500  -22.1199
            30  X   Cl   26.8496  -15.6306
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    8  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   14  28 1
            31   28  29 3
///
ENTRY       D04024                      Drug
NAME        Lapatinib ditosylate (USAN);
            Lapatinib tosilate hydrate (JAN);
            Lapatinib ditosylate monohydrate;
            Tykerb (TN);
            Tyverb (TN)
FORMULA     C29H26ClFN4O4S. (C7H8O3S)2. H2O
EXACT_MASS  942.1841
MOL_WEIGHT  943.4761
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EH01
            Chemical structure group: DG00715
            Product (DG00715): D04024<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Breast cancer (HER2 overexpressing) [DS:H00031]
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2* (HER2, CD340) [HSA_VAR:2064v1] [HSA:2064] [KO:K05083]
  NETWORK   N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]; CYP2C19 [HSA:1557], CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 388082-78-8
            PubChem: 17398008
            ChEBI: 192581
            LigandBox: D04024
ATOM        63
            1   O0  O    35.3225  -20.0361
            2   C8x C    19.9641  -13.5924
            3   N5x N    19.9641  -14.9937
            4   C8y C    21.1552  -15.6944
            5   C8y C    22.4164  -14.9937
            6   C8y C    22.4164  -13.5924
            7   N5x N    21.1552  -12.8917
            8   C8x C    23.6075  -15.6944
            9   C8y C    24.7987  -14.9937
            10  C8x C    24.7987  -13.5924
            11  C8x C    23.6075  -12.8917
            12  N1b N    21.1552  -17.0957
            13  C8y C    22.3464  -17.7964
            14  C8x C    22.3464  -19.1977
            15  C8y C    23.6075  -19.8983
            16  C8y C    24.7987  -19.1977
            17  C8x C    24.7987  -17.7964
            18  C8x C    23.6075  -17.0957
            19  X   Cl   23.6075  -21.2997
            20  O2a O    25.9898  -19.8983
            21  C1b C    27.1809  -19.1977
            22  C8y C    28.3720  -19.8983
            23  C8x C    28.3720  -21.2997
            24  C8x C    29.6332  -22.0003
            25  C8x C    30.8244  -21.2997
            26  C8y C    30.8244  -19.8983
            27  C8x C    29.6332  -19.1977
            28  X   F    32.0155  -19.1977
            29  C8y C    25.9898  -15.6944
            30  C8x C    26.4102  -17.0256
            31  C8x C    27.8115  -17.0256
            32  C8y C    28.2319  -15.6944
            33  O2x O    27.1109  -14.8536
            34  C1b C    29.4455  -14.9937
            35  N1b N    30.6591  -15.6944
            36  C1b C    31.8727  -14.9937
            37  C1b C    33.0862  -15.6944
            38  S4a S    34.2999  -14.9937
            39  C1a C    35.5134  -15.6944
            40  O1d O    35.2907  -14.0029
            41  O1d O    33.3089  -14.0029
            42  C8x C    38.4645  -17.4460
            43  C8x C    38.4645  -18.8473
            44  C8y C    39.6780  -19.5480
            45  C8x C    40.8917  -18.8473
            46  C8x C    40.8917  -17.4460
            47  C8y C    39.6780  -16.7454
            48  C1a C    39.6780  -20.9491
            49  S4a S    39.6780  -15.3442
            50  O1d O    39.6780  -13.9429
            51  O1d O    41.0794  -15.3442
            52  O1d O    38.2767  -15.3442
            53  C8x C    38.4645  -17.4460
            54  C8x C    38.4645  -18.8473
            55  C8y C    39.6780  -19.5480
            56  C8x C    40.8917  -18.8473
            57  C8x C    40.8917  -17.4460
            58  C8y C    39.6780  -16.7454
            59  S4a S    39.6780  -15.3442
            60  O1d O    39.6780  -13.9429
            61  O1d O    41.0794  -15.3442
            62  O1d O    38.2767  -15.3442
            63  C1a C    39.6780  -20.9491
BOND        66
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   16  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   26  28 1
            31    9  29 1
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  29 1
            36   30  29 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   38  40 2
            44   38  41 2
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   42  47 1
            51   44  48 1
            52   47  49 1
            53   49  50 1
            54   49  51 2
            55   49  52 2
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   53  58 1
            62   55  63 1
            63   58  59 1
            64   59  60 1
            65   59  61 2
            66   59  62 2
BRACKET     1    37.6600  -21.8400   37.6600  -13.1600
            1    41.9300  -13.1600   41.9300  -21.8400
            1  2
  ORIGINAL  1   42  43  44  45  46  47  49  50  51  52  48
  REPEAT    1   53  54  55  56  57  58  59  60  61  62  63
///
ENTRY       D04025                      Drug
NAME        Mubritinib (USAN/INN)
FORMULA     C25H23F3N4O2
EXACT_MASS  468.1773
MOL_WEIGHT  468.4709
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
INTERACTION  
DBLINKS     CAS: 366017-09-6
            PubChem: 17398009
            LigandBox: D04025
            NIKKAJI: J2.023.279J
ATOM        34
            1   C8x C    23.1000  -24.4300
            2   O2x O    24.5000  -24.4300
            3   C8y C    24.9326  -23.0985
            4   N5x N    23.8000  -22.2756
            5   C8y C    22.6674  -23.0985
            6   C2b C    26.1324  -22.4000
            7   C2b C    27.3449  -23.1000
            8   C8y C    28.5573  -22.4000
            9   C8x C    29.7718  -23.1012
            10  C8x C    30.9842  -22.4012
            11  C8y C    30.9842  -21.0012
            12  C8x C    29.7697  -20.3000
            13  C8x C    28.5573  -21.0000
            14  C1d C    32.2163  -20.2896
            15  X   F    33.4288  -19.5896
            16  X   F    32.9163  -21.5020
            17  X   F    31.5163  -19.0771
            18  C1b C    21.4676  -22.4000
            19  O2a O    20.2551  -23.1000
            20  C8y C    19.0427  -22.4000
            21  C8x C    19.0427  -21.0000
            22  C8x C    17.8303  -20.3000
            23  C8y C    16.6178  -21.0000
            24  C8x C    16.6178  -22.4000
            25  C8x C    17.8303  -23.1000
            26  C1b C    15.3776  -20.3000
            27  C1b C    14.1651  -21.0000
            28  C1b C    12.9527  -20.3000
            29  C1b C    11.7403  -21.0000
            30  N4y N    10.5278  -20.3000
            31  N5x N    10.3813  -18.9050
            32  N5x N     9.0093  -18.6134
            33  C8x C     8.3079  -19.8281
            34  C8x C     9.2464  -20.8705
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    5  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   30  34 1
///
ENTRY       D04026                      Drug
NAME        Epinephryl borate (USP);
            Epinal (TN)
FORMULA     C9H12BNO4
EXACT_MASS  209.0859
MOL_WEIGHT  209.0069
EFFICACY    Antiglaucoma, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
DBLINKS     CAS: 5579-16-8
            PubChem: 47205994
            NIKKAJI: J9.850G
ATOM        15
            1   C8y C    19.1800  -16.1700
            2   C8x C    19.1800  -17.5700
            3   C8x C    17.9900  -18.2700
            4   C8y C    16.7300  -17.5700
            5   C8y C    16.7300  -16.1700
            6   C8x C    17.9900  -15.4700
            7   O2x O    15.4000  -17.9900
            8   Z   B    14.5600  -16.8700
            9   O2x O    15.4000  -15.7500
            10  O1a O    13.2300  -16.8700
            11  C1c C    20.4400  -15.4700
            12  C1b C    21.6300  -16.1700
            13  N1b N    22.8200  -15.4700
            14  C1a C    24.0100  -16.1700
            15  O1a O    20.4400  -14.0700
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   11  15 1 #Up
///
ENTRY       D04027                      Drug
NAME        Epipropidine (USAN/INN)
FORMULA     C16H28N2O2
EXACT_MASS  280.2151
MOL_WEIGHT  280.4057
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01725  Epoxide
EFFICACY    Antineoplastic
INTERACTION  
DBLINKS     CAS: 5696-17-3
            PubChem: 47205995
            LigandBox: D04027
            NIKKAJI: J8.052G
ATOM        20
            1   C1x C    12.8800  -21.9800
            2   N1y N    12.8800  -23.3800
            3   C1x C    14.0700  -24.0800
            4   C1x C    15.3300  -23.3800
            5   C1y C    15.3300  -21.9800
            6   C1x C    14.0700  -21.2800
            7   C1y C    16.5200  -21.2800
            8   C1x C    17.7100  -21.9800
            9   C1x C    18.9700  -21.2800
            10  N1y N    18.9700  -19.8800
            11  C1x C    17.7800  -19.1800
            12  C1x C    16.5200  -19.8800
            13  C1b C    11.6900  -24.0800
            14  C1y C    10.5000  -23.3800
            15  C1b C    20.1600  -19.1800
            16  C1y C    21.3500  -19.8800
            17  O2x O     9.1000  -23.3800
            18  C1x C     9.8000  -22.1900
            19  O2x O    22.7500  -19.8800
            20  C1x C    22.0500  -21.0700
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    2  13 1
            15   13  14 1
            16   10  15 1
            17   15  16 1
            18   17  14 1
            19   14  18 1
            20   18  17 1
            21   19  16 1
            22   16  20 1
            23   20  19 1
///
ENTRY       D04028                      Drug
NAME        Orlistat (JAN/USP/INN);
            Xenical (TN)
FORMULA     C29H53NO5
EXACT_MASS  495.3924
MOL_WEIGHT  495.7348
REMARK      ATC code: A08AB01
            Product: D04028<US>
EFFICACY    Antiobesity, Pancreatic lipase inhibitor
TARGET      PNLIP [HSA:5406 5407 5408] [KO:K14073 K14074 K14075]
            LIPF [HSA:8513] [KO:K14452]
DBLINKS     CAS: 96829-58-2
            PubChem: 17398010
            ChEBI: 94686
            LigandBox: D04028
            NIKKAJI: J391.912I
ATOM        35
            1   O7x O    28.5122  -18.5427
            2   C1y C    28.5122  -19.9476
            3   C1y C    27.1072  -19.9476
            4   C7x C    27.1072  -18.5427
            5   O6a O    26.1237  -17.5592
            6   C1b C    25.9130  -20.6501
            7   C1b C    24.6485  -19.9476
            8   C1b C    23.4543  -20.6501
            9   C1b C    22.2601  -19.9476
            10  C1b C    20.9957  -20.6501
            11  C1a C    19.8014  -19.9476
            12  C1b C    29.7064  -20.6501
            13  C1c C    30.9708  -19.9476
            14  C1b C    32.1650  -20.6501
            15  C1b C    33.3593  -19.9476
            16  C1a C    34.9737  -20.6501
            17  O7a O    30.9708  -18.5427
            18  C7a C    32.1650  -17.8402
            19  O6a O    33.3593  -18.5427
            20  C1c C    32.1650  -16.4352
            21  C1b C    33.3593  -15.7328
            22  N1b N    30.9708  -15.7328
            23  C1c C    33.3593  -14.3278
            24  C1a C    32.1650  -13.6253
            25  C1a C    34.5535  -13.6253
            26  C4a C    29.7766  -16.4352
            27  O4a O    28.5824  -15.7328
            28  C1b C    32.1650  -20.6501
            29  C1b C    33.3593  -19.9476
            30  C1b C    32.1650  -20.6501
            31  C1b C    33.3593  -19.9476
            32  C1b C    32.1650  -20.6501
            33  C1b C    33.3593  -19.9476
            34  C1b C    32.1650  -20.6501
            35  C1b C    33.3593  -19.9476
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     4   5 2
            6     3   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1 #Up
            13   12  13 1
            14   13  17 1 #Up
            15   17  18 1
            16   18  19 2
            17   18  20 1
            18   20  21 1
            19   20  22 1 #Up
            20   21  23 1
            21   23  24 1
            22   23  25 1
            23   22  26 1
            24   26  27 2
            25   13  14 1
            26   14  15 1
            27   15  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  16 1
BRACKET     1    31.9900  -21.6300   31.9900  -19.7400
            1    33.5300  -19.7400   33.5300  -21.6300
            1  5
  ORIGINAL  1   14  15
  REPEAT    1   28  29  30  31  32  33  34  35
///
ENTRY       D04029                      Drug
NAME        Razaxaban hydrochloride (USAN)
FORMULA     C24H20F4N8O2. HCl
EXACT_MASS  564.1412
MOL_WEIGHT  564.9226
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Anticoagulant, Antithrombotic, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 405940-76-3
            PubChem: 17398011
            LigandBox: D04029
ATOM        39
            1   C8x C    15.9600   -7.4900
            2   C8y C    15.9600   -8.8900
            3   C8x C    17.1724   -9.5900
            4   C8x C    18.3849   -8.8900
            5   C8y C    18.3849   -7.4900
            6   C8y C    17.1724   -6.7900
            7   X   F    17.1724   -5.3902
            8   N4y N    14.7476   -9.5900
            9   N1b N    19.6160   -6.7790
            10  C5a C    20.8212   -7.4747
            11  C8y C    22.0035   -6.7919
            12  O5a O    20.8216   -8.8896
            13  C8x C    22.0035   -5.3919
            14  N4y N    23.3350   -7.2245
            15  N5x N    24.1579   -6.0919
            16  C8y C    23.3350   -4.9592
            17  C8y C    13.6020   -8.7833
            18  N5x N    12.4827   -9.6242
            19  C8x C    12.9365  -10.9486
            20  C8x C    14.3363  -10.9262
            21  C1b C    13.6020   -7.3833
            22  N1c N    12.3585   -6.6659
            23  C1a C    11.1769   -7.3488
            24  C1a C    12.3576   -5.2504
            25  C1d C    23.7618   -3.6449
            26  X   F    24.1241   -2.2926
            27  X   F    25.0736   -4.0334
            28  X   F    22.3889   -3.2383
            29  C8y C    23.7607   -8.5355
            30  C8x C    22.8080   -9.5936
            31  C8x C    23.2407  -10.9250
            32  C8y C    24.6101  -11.2161
            33  C8y C    25.5627  -10.1580
            34  C8x C    25.1301   -8.8265
            35  O2x O    25.3220  -12.4490
            36  N5x N    26.7146  -12.1530
            37  C8y C    26.8634  -10.7370
            38  N1a N    28.1001  -10.0234
            39  X   Cl   28.2100   -6.5800
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 2
            14   11  14 1
            15   14  15 1
            16   15  16 2
            17   13  16 1
            18    8  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22    8  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   16  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1
            31   14  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   35  36 1
            40   36  37 2
            41   33  37 1
            42   37  38 1
///
ENTRY       D04030                      Drug
NAME        Epitetracycline hydrochloride (USP)
FORMULA     C22H24N2O8. HCl
EXACT_MASS  480.1299
MOL_WEIGHT  480.8955
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 23313-80-6
            PubChem: 47205996
            LigandBox: D04030
ATOM        33
            1   C8x C    33.9500  -26.7400
            2   C8x C    33.9500  -25.3400
            3   C8x C    35.1400  -24.6400
            4   C8y C    36.4000  -25.3400
            5   C8y C    36.4000  -26.7400
            6   C8y C    35.1400  -27.4400
            7   C1z C    37.5900  -24.6400
            8   C1y C    38.7800  -25.3400
            9   C2y C    38.7800  -26.7400
            10  C5x C    37.5900  -27.4400
            11  C1x C    39.9700  -24.6400
            12  C1y C    41.2300  -25.3400
            13  C1z C    41.2300  -26.7400
            14  C2y C    39.9700  -27.4400
            15  C1y C    42.4200  -24.6400
            16  C2y C    43.6100  -25.3400
            17  C2y C    43.6100  -26.7400
            18  C5x C    42.4200  -27.4400
            19  O5x O    37.5900  -28.8400
            20  O5x O    42.4200  -28.8400
            21  O1a O    35.1400  -28.8400
            22  O1a O    39.9700  -28.8400
            23  C5a C    44.8700  -27.4400
            24  N1a N    46.0600  -26.7400
            25  O5a O    44.8700  -28.8400
            26  O1a O    44.8700  -24.6400
            27  N1c N    42.4200  -23.2400
            28  O1a O    41.2300  -28.1400
            29  C1a C    41.2300  -22.5400
            30  C1a C    43.6100  -22.5400
            31  C1a C    37.5900  -23.2400
            32  O1a O    36.3776  -23.9400
            33  X   Cl   50.0500  -25.6200
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22   10  19 2
            23   18  20 2
            24    6  21 1
            25   14  22 1
            26   17  23 1
            27   23  24 1
            28   23  25 2
            29   16  26 1
            30   15  27 1 #Up
            31   13  28 1 #Down
            32   27  29 1
            33   27  30 1
            34    7  31 1 #Down
            35    7  32 1 #Up
///
ENTRY       D04031                      Drug
NAME        Rubitecan (USAN/INN)
FORMULA     C20H15N3O6
EXACT_MASS  393.0961
MOL_WEIGHT  393.3496
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecine derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 91421-42-0
            PubChem: 17398012
            ChEBI: 90225
            LigandBox: D04031
ATOM        29
            1   C8x C     9.3100  -20.3700
            2   C8x C     9.3100  -21.7700
            3   C8x C    10.5000  -22.4700
            4   C8y C    11.6900  -21.7700
            5   C8y C    11.6900  -20.3700
            6   C8y C    10.5000  -19.6700
            7   N5x N    12.8800  -22.4700
            8   C8y C    14.1400  -21.7700
            9   C8y C    14.1400  -20.3700
            10  C8x C    12.8800  -19.6700
            11  C8y C    15.4700  -22.1900
            12  N4y N    16.1700  -21.0700
            13  C1x C    15.4700  -19.9500
            14  C8y C    17.5700  -21.0700
            15  C8y C    18.2700  -22.2600
            16  C1x C    19.6700  -22.2600
            17  C8y C    17.5700  -23.4500
            18  C8x C    16.1700  -23.4500
            19  O5x O    18.3400  -19.8100
            20  O7x O    20.3700  -23.4500
            21  C7x C    19.6700  -24.6400
            22  C1z C    18.2700  -24.6400
            23  O6a O    20.3700  -25.8300
            24  C1b C    16.8700  -24.6400
            25  C1a C    16.2400  -25.8300
            26  O1a O    18.2700  -26.0400
            27  N2b N    10.5000  -18.2700 #+
            28  O3a O     9.2876  -17.5700
            29  O3a O    11.7124  -17.5700 #-
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 2
            20   17  18 1
            21   11  18 2
            22   14  19 2
            23   16  20 1
            24   20  21 1
            25   21  22 1
            26   22  17 1
            27   21  23 2
            28   22  24 1 #Down
            29   24  25 1
            30   22  26 1 #Up
            31    6  27 1
            32   27  28 2
            33   27  29 1
///
ENTRY       D04032                      Drug
NAME        Epoetin delta (USAN);
            Dynepo (TN)
FORMULA     C809H1301N229O240S5
EXACT_MASS  18224.5242
MOL_WEIGHT  18235.7015
SEQUENCE    APPRLICDSR VLERYLLEAK EAENITTGCA EHCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQPWEP LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGD
            (Disulfide bridge: 7-161, 29-33)
  TYPE      Peptide
REMARK      ATC code: B03XA01
            Chemical structure group: DG00177
            Product (DG00177): D03231<JP/US> D03232<JP>
EFFICACY    Anti-anemic, Erythropoietin receptor agonist
COMMENT     Treatment of anemia associated with chronic renal failure
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 261356-80-3
            PubChem: 47205997
///
ENTRY       D04033                      Drug
NAME        Epithiazide (USAN);
            Epitizide (INN)
FORMULA     C10H11ClF3N3O4S3
EXACT_MASS  424.9552
MOL_WEIGHT  425.8553
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Antihypertensive, Diuretic
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 1764-85-8
            PubChem: 47205998
            LigandBox: D04033
            NIKKAJI: J7.772K
ATOM        24
            1   C8y C    32.0147  -14.9987
            2   C8y C    31.9564  -16.4135
            3   C8x C    33.1559  -14.2940
            4   C8x C    33.1733  -17.0889
            5   C8y C    34.3726  -14.9928
            6   C8y C    34.3785  -16.3845
            7   S4a S    35.5779  -14.2825
            8   X   Cl   35.5955  -17.0832
            9   N1a N    36.7891  -13.5779
            10  O3c O    34.8792  -13.0830
            11  O3c O    36.2826  -15.4936
            12  S2x S    30.7280  -14.3095
            13  N1x N    29.5229  -15.0186
            14  C1y C    29.5346  -16.4335
            15  N1x N    30.7513  -17.1226
            16  C1b C    28.3197  -17.1485
            17  S2a S    27.1006  -16.4583
            18  C1b C    25.8875  -17.1726
            19  C1d C    24.6767  -16.4874
            20  X   F    23.4658  -15.7883
            21  X   F    23.9829  -17.7013
            22  X   F    25.3705  -15.2736
            23  O3c O    31.7167  -13.3209
            24  O3c O    29.7393  -13.3209
BOND        25
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11    5   6 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    2  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 2
            25   12  24 2
///
ENTRY       D04034                      Drug
NAME        Chlorpromazine phenolphthalinate (JAN);
            Wintermin (TN)
FORMULA     C20H16O4. C17H19ClN2S
EXACT_MASS  638.2006
MOL_WEIGHT  639.2028
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG01491  Muscarinic cholinergic receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 1171
            ATC code: N05AA01
            Chemical structure group: DG00867
            Product (DG00867): D00789<JP/US> D04034<JP>
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            DRD2 [HSA:1813] [KO:K04145]
            CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     PubChem: 47205999
            LigandBox: D04034
ATOM        45
            1   C8x C     1.7565  -18.6515
            2   C8x C     1.7565  -20.0541
            3   C8x C     2.9711  -20.7554
            4   C8y C     4.1859  -20.0541
            5   C8y C     4.1859  -18.6515
            6   C8x C     2.9711  -17.9502
            7   S2x S     5.4006  -20.7554
            8   C8y C     6.6153  -20.0541
            9   C8y C     6.6153  -18.6515
            10  N4y N     5.4006  -17.9502
            11  C8x C     7.8301  -20.7554
            12  C8x C     9.0447  -20.0541
            13  C8y C     9.0447  -18.6515
            14  C8x C     7.8301  -17.9502
            15  C1b C     5.4006  -16.5475
            16  C1b C     6.6174  -15.8450
            17  C1b C     7.8161  -16.5373
            18  N1c N     9.0052  -15.8508
            19  C1a C    10.1989  -16.5403
            20  C1a C     9.0054  -14.4438
            21  X   Cl   10.2635  -17.9479
            22  C8x C    13.3000  -18.5500
            23  C8y C    13.3000  -19.9500
            24  C8x C    14.5124  -20.6500
            25  C8x C    15.7249  -19.9500
            26  C8y C    15.7249  -18.5500
            27  C8x C    14.5124  -17.8500
            28  C8x C    18.1497  -19.9500
            29  C8y C    18.1497  -18.5500
            30  C1c C    16.9373  -17.8500
            31  C8x C    19.3622  -20.6500
            32  C8y C    20.5746  -19.9500
            33  C8x C    20.5746  -18.5500
            34  C8x C    19.3622  -17.8500
            35  C8y C    16.9373  -16.4500
            36  C8y C    18.1518  -15.7488
            37  C8x C    18.1518  -14.3488
            38  C8x C    16.9393  -13.6488
            39  C8x C    15.7249  -14.3500
            40  C8x C    15.7249  -15.7500
            41  O1a O    12.0876  -20.6500
            42  O1a O    21.7911  -20.6523
            43  C6a C    19.5518  -15.7488
            44  O6a O    20.2466  -16.9527
            45  O6a O    20.2457  -14.5468
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   28  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   29  34 2
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   23  41 1
            46   32  42 1
            47   36  43 1
            48   43  44 2
            49   43  45 1
///
ENTRY       D04035                      Drug
NAME        Epostane (USAN/INN)
FORMULA     C23H34NO3
EXACT_MASS  372.2539
MOL_WEIGHT  372.521
EFFICACY    Adrenocortical hormone biosynthesis inhibitor
COMMENT     Androstene derivative
TARGET      HSD3B [HSA:3283 3284] [KO:K00070]
DBLINKS     CAS: 80471-63-2
            PubChem: 47206000
            NIKKAJI: J23.284J
ATOM        27
            1   C2y C    38.5000  -25.9700
            2   C2y C    38.5000  -27.3700
            3   C1z C    39.6900  -28.0700
            4   C1z C    40.9500  -27.3700
            5   C1z C    40.9500  -25.9700
            6   C1x C    39.6900  -25.2700
            7   C1x C    42.1400  -28.0700
            8   C1x C    43.3300  -27.3700
            9   C1y C    43.3300  -25.9700
            10  C1y C    42.1400  -25.2700
            11  C1z C    44.5900  -25.2700
            12  C1y C    44.5900  -23.8700
            13  C1x C    43.3300  -23.1700
            14  C1x C    42.1400  -23.8700
            15  O1a O    37.3100  -28.0700
            16  C3b C    37.3100  -25.2700
            17  N3a N    36.0500  -24.5700
            18  O2x O    40.9500  -28.7700
            19  C1a C    38.9900  -29.3300
            20  C1a C    40.9500  -24.5700
            21  C1a C    44.5900  -22.4700
            22  C1x C    44.5900  -23.8700
            23  C1x C    47.0400  -25.2700
            24  C1x C    47.0400  -23.8700
            25  C1z C    45.7800  -23.1700
            26  O1a O    45.4177  -21.8177
            27  C1a C    46.9924  -22.4700
BOND        31
            1     1   2 2
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    2  15 1
            17    1  16 1
            18   16  17 3
            19    3   4 1
            20    3  18 1
            21    4  18 1
            22    3  19 1 #Up
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   22  11 1
            26   11  23 1
            27   23  24 1
            28   24  25 1
            29   22  25 1
            30   25  26 1 #Up
            31   25  27 1 #Down
///
ENTRY       D04036                      Drug
NAME        Epratuzumab (USAN/INN);
            Lymphocide (TN)
EFFICACY    Antineoplastic, Anti-CD22 antibody
COMMENT     Monoclonal antibody
            Treatment of non-Hodgkin's B-cell lymphomas
TARGET      CD22 (SIGLEC2) [HSA:933] [KO:K06467]
DBLINKS     CAS: 205923-57-5
            PubChem: 47206001
            NIKKAJI: J2.313.544B
///
ENTRY       D04037                      Drug
NAME        Eprinomectin (USP);
            Eprinex (TN)
FORMULA     C46H66NO14R
EFFICACY    Antiparasitic (veterinary)
COMMENT     Avermectin derivative
            Eprinomectin component B1a (CAS 133305-88-1) (R = -CH(CH3)CH2CH3)
            Eprinomectin component B1b (CAS 133305-89-2) (R = -CH(CH3)2)
            veterinary medicine
DBLINKS     CAS: 123997-26-2
            PubChem: 47206002
            ChEBI: 82596
            NIKKAJI: J632.493B
ATOM        62
            1   C1y C    29.6100  -33.6000
            2   C1y C    30.7300  -34.3000
            3   C1x C    31.9200  -33.6000
            4   C1y C    31.9200  -32.2000
            5   O2x O    30.8000  -31.5700
            6   C1y C    29.6100  -32.2700
            7   O2a O    28.4200  -34.3000
            8   C1a C    28.3500  -31.5700
            9   O2a O    30.7300  -35.7000
            10  O2a O    33.1800  -31.5000
            11  C1y C    34.3700  -32.2000
            12  C1y C    34.3700  -33.6000
            13  C2x C    35.5600  -34.3000
            14  C2x C    36.7500  -32.2000
            15  C2y C    35.5600  -31.5000
            16  C1x C    39.1300  -33.6000
            17  C1y C    39.1300  -32.2000
            18  C1x C    37.9400  -31.5000
            19  C1y C    40.3900  -34.3000
            20  C1x C    41.5800  -33.6000
            21  C1z C    41.5800  -32.2000
            22  O2x O    40.3900  -31.5000
            23  C1a C    35.5600  -30.1700
            24  C1a C    33.1100  -34.3000
            25  C2x C    35.5600  -35.7000
            26  C2x C    36.7500  -36.4000
            27  C2y C    36.7500  -37.8000
            28  C1z C    37.9400  -38.5000
            29  C1y C    39.1300  -37.8000
            30  C7x C    39.1300  -36.4000
            31  C1y C    37.9400  -39.8300
            32  C1y C    39.1300  -40.5300
            33  C2y C    40.3900  -39.8300
            34  C2x C    40.3900  -38.5000
            35  C1x C    35.5600  -38.5000
            36  O2x O    35.5600  -39.8300
            37  O1a O    38.1500  -37.1000
            38  O1a O    39.1300  -41.9300
            39  C1a C    41.5800  -40.5300
            40  O6a O    37.9400  -35.7000
            41  O7x O    40.3900  -35.7000
            42  C2x C    41.5800  -30.8000
            43  O2x O    42.7700  -32.9000
            44  C1y C    44.0300  -32.2000
            45  C1y C    44.0300  -30.8000
            46  C2x C    42.7700  -30.1000
            47  R   R    45.2200  -32.9000
            48  C1a C    45.2200  -30.1000
            49  C1a C    31.9200  -36.4000
            50  C1y C    24.7800  -35.0000
            51  C1y C    24.7800  -36.4000
            52  C1y C    25.9700  -37.1000
            53  C1x C    27.2300  -36.4000
            54  C1y C    27.2300  -35.0000
            55  O2x O    25.9700  -34.3000
            56  O2a O    25.9528  -38.4999
            57  C1a C    27.1692  -39.2224
            58  N1b N    23.5647  -37.0951
            59  C1a C    23.5647  -34.3049
            60  C5a C    22.3763  -36.4023
            61  C1a C    21.1799  -37.0865
            62  O5a O    22.3820  -35.0001
BOND        68
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     6   8 1 #Down
            9     2   9 1 #Down
            10    4  10 1 #Up
            11   11  10 1 #Down
            12   11  12 1
            13   12  13 1
            14   14  15 2
            15   11  15 1
            16   16  17 1
            17   17  18 1 #Up
            18   14  18 1
            19   16  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   15  23 1
            25   12  24 1 #Down
            26   13  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 1
            31   29  30 1 #Down
            32   28  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 2
            36   29  34 1
            37   27  35 1
            38   35  36 1
            39   31  36 1
            40   28  37 1 #Down
            41   32  38 1 #Up
            42   33  39 1
            43   30  40 2
            44   30  41 1
            45   19  41 1 #Up
            46   21  42 1 #Up
            47   21  43 1 #Down
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   42  46 2
            52   44  47 1 #Up
            53   45  48 1 #Down
            54    9  49 1
            55   50  51 1
            56   51  52 1
            57   52  53 1
            58   53  54 1
            59   54  55 1
            60   50  55 1
            61   54   7 1 #Up
            62   52  56 1 #Down
            63   56  57 1
            64   51  58 1 #Down
            65   50  59 1 #Down
            66   58  60 1
            67   60  61 1
            68   60  62 2
///
ENTRY       D04038                      Drug
NAME        Perphenazine fendizoate (JAN);
            PZC (TN)
FORMULA     (C20H14O4)2. C21H26ClN3OS
EXACT_MASS  1039.3269
MOL_WEIGHT  1040.6142
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1172
            ATC code: N05AB03
            Chemical structure group: DG00875
            Product (DG00875): D00503<JP/US> D02037<JP> D04038<JP> D04965<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 47206003
            LigandBox: D04038
ATOM        75
            1   C8x C    35.2403  -18.2384
            2   C8x C    35.2403  -19.6359
            3   C8x C    36.4506  -20.3347
            4   C8x C    37.6609  -19.6359
            5   C8y C    37.6609  -18.2384
            6   C8y C    36.4506  -17.5396
            7   C6a C    36.4506  -16.1423
            8   O6a O    35.2236  -15.4336
            9   O6a O    37.6441  -15.4531
            10  C5a C    38.8899  -17.5286
            11  C8y C    40.0929  -18.2231
            12  O5a O    38.8896  -16.1422
            13  C8x C    40.0933  -19.6355
            14  C8x C    41.3038  -20.3340
            15  C8y C    42.5140  -19.6348
            16  C8y C    42.5135  -18.2223
            17  C8x C    41.3030  -17.5239
            18  C8y C    43.7121  -17.5299
            19  O1a O    43.7200  -20.3307
            20  C8x C    44.9140  -18.2236
            21  C8x C    46.1243  -17.5247
            22  C8x C    46.1241  -16.1272
            23  C8x C    44.9221  -15.4334
            24  C8x C    43.7119  -16.1324
            25  C8x C    23.0046  -16.9716
            26  C8x C    23.0046  -18.3755
            27  C8x C    24.2204  -19.0774
            28  C8y C    25.4362  -18.3755
            29  C8y C    25.4362  -16.9716
            30  C8x C    24.2204  -16.2697
            31  S2x S    26.6520  -19.0774
            32  C8y C    27.8678  -18.3755
            33  C8y C    27.8678  -16.9716
            34  N4y N    26.6520  -16.2697
            35  C8x C    29.0836  -19.0774
            36  C8x C    30.2994  -18.3755
            37  C8y C    30.2994  -16.9716
            38  C8x C    29.0836  -16.2697
            39  C1b C    26.6520  -14.8658
            40  C1b C    27.8699  -14.1627
            41  C1b C    29.0697  -14.8556
            42  N1y N    30.2598  -14.1685
            43  C1x C    31.4546  -14.8586
            44  C1x C    32.6704  -14.1567
            45  N1y N    32.6706  -12.7529
            46  C1x C    31.4758  -12.0629
            47  C1x C    30.2600  -12.7646
            48  C1b C    33.8988  -12.0438
            49  C1b C    35.1101  -12.7431
            50  O1a O    36.2946  -12.0593
            51  X   Cl   31.5193  -16.2674
            52  C8x C    35.2403  -18.2384
            53  C8x C    35.2403  -19.6359
            54  C8x C    36.4506  -20.3347
            55  C8x C    37.6609  -19.6359
            56  C8y C    37.6609  -18.2384
            57  C8y C    36.4506  -17.5396
            58  C6a C    36.4506  -16.1423
            59  O6a O    35.2236  -15.4336
            60  O6a O    37.6441  -15.4531
            61  C5a C    38.8899  -17.5286
            62  C8y C    40.0929  -18.2231
            63  C8x C    40.0933  -19.6355
            64  C8x C    41.3038  -20.3340
            65  C8y C    42.5140  -19.6348
            66  C8y C    42.5135  -18.2223
            67  C8x C    41.3030  -17.5239
            68  C8y C    43.7121  -17.5299
            69  C8x C    44.9140  -18.2236
            70  C8x C    46.1243  -17.5247
            71  C8x C    46.1241  -16.1272
            72  C8x C    44.9221  -15.4334
            73  C8x C    43.7119  -16.1324
            74  O1a O    43.7200  -20.3307
            75  O5a O    38.8896  -16.1422
BOND        82
            1    25  26 2
            2    26  27 1
            3    27  28 2
            4    28  29 1
            5    29  30 2
            6    25  30 1
            7    28  31 1
            8    31  32 1
            9    32  33 1
            10   33  34 1
            11   29  34 1
            12   32  35 2
            13   35  36 1
            14   36  37 2
            15   37  38 1
            16   33  38 2
            17   34  39 1
            18   39  40 1
            19   40  41 1
            20   41  42 1
            21   42  43 1
            22   43  44 1
            23   44  45 1
            24   45  46 1
            25   46  47 1
            26   42  47 1
            27   45  48 1
            28   48  49 1
            29   49  50 1
            30   37  51 1
            31    1   2 2
            32    2   3 1
            33    3   4 2
            34    4   5 1
            35    5   6 2
            36    1   6 1
            37    6   7 1
            38    7   8 1
            39    7   9 2
            40    5  10 1
            41   10  11 1
            42   10  12 2
            43   11  13 2
            44   13  14 1
            45   14  15 2
            46   15  16 1
            47   16  17 2
            48   11  17 1
            49   16  18 1
            50   15  19 1
            51   18  20 2
            52   20  21 1
            53   21  22 2
            54   22  23 1
            55   23  24 2
            56   18  24 1
            57   52  53 2
            58   53  54 1
            59   54  55 2
            60   55  56 1
            61   56  57 2
            62   52  57 1
            63   57  58 1
            64   58  59 1
            65   58  60 2
            66   56  61 1
            67   61  62 1
            68   61  75 2
            69   62  63 2
            70   63  64 1
            71   64  65 2
            72   65  66 1
            73   66  67 2
            74   62  67 1
            75   66  68 1
            76   65  74 1
            77   68  69 2
            78   69  70 1
            79   70  71 2
            80   71  72 1
            81   72  73 2
            82   68  73 1
BRACKET     1    33.8800  -21.0700   33.8800  -14.2100
            1    46.4100  -14.2100   46.4100  -21.0700
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14  15  16  17
            1   18  20  21  22  23  24  19  12
  REPEAT    1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69  70  71  72  73  74  75
///
ENTRY       D04039                      Drug
NAME        Eprodisate disodium (USAN)
FORMULA     C3H6O6S2. 2Na
EXACT_MASS  247.9401
MOL_WEIGHT  248.1857
EFFICACY    Renal disease therapeutic agent
COMMENT     Treatment of secondary (AA) amyloidosis
DBLINKS     CAS: 36589-58-9
            PubChem: 47206004
            LigandBox: D04039
            NIKKAJI: J534.156F
ATOM        13
            1   O1d O    13.7200  -12.2500 #-
            2   S4a S    14.9324  -11.5500
            3   C1b C    16.1449  -12.2500
            4   C1b C    17.3573  -11.5500
            5   C1b C    18.5697  -12.2500
            6   S4a S    19.7822  -11.5500
            7   O1d O    21.0153  -12.2622 #-
            8   O1d O    15.9224  -10.5601
            9   O1d O    13.9425  -10.5601
            10  O1d O    20.7721  -10.5601
            11  O1d O    18.7922  -10.5601
            12  Z   Na   11.3400  -11.9700 #+
            13  Z   Na   23.5200  -12.2500 #+
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     2   9 2
            9     6  10 2
            10    6  11 2
///
ENTRY       D04040                      Drug
NAME        Eprosartan (USAN/INN)
FORMULA     C23H24N2O4S
EXACT_MASS  424.1457
MOL_WEIGHT  424.5127
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
REMARK      Same as: C07467
            ATC code: C09CA02
            Chemical structure group: DG00349
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 133040-01-4
            PubChem: 17398013
            ChEBI: 4814
            LigandBox: D04040
            NIKKAJI: J380.264G
ATOM        30
            1   C8x C    15.1200  -29.6100
            2   C8y C    15.1200  -31.0100
            3   C8x C    16.3324  -31.7100
            4   C8x C    17.5449  -31.0100
            5   C8y C    17.5449  -29.6100
            6   C8x C    16.3324  -28.9100
            7   C1b C    18.7760  -28.8990
            8   N4y N    19.9812  -29.5947
            9   C8y C    20.4167  -30.9299
            10  C8x C    21.8283  -30.9265
            11  N5x N    22.2613  -29.5830
            12  C8y C    21.1173  -28.7560
            13  C6a C    13.9076  -31.7100
            14  O6a O    12.7121  -31.0196
            15  O6a O    13.9075  -33.1098
            16  C1b C    21.1106  -27.3703
            17  C1b C    22.3416  -26.6515
            18  C1b C    23.5565  -27.3450
            19  C1a C    24.7789  -26.6307
            20  C2b C    19.7196  -32.1440
            21  C2c C    20.4225  -33.3548
            22  C1b C    21.8396  -33.3519
            23  C6a C    19.7445  -34.5350
            24  O6a O    18.3403  -34.5382
            25  O6a O    20.4353  -35.7251
            26  C8y C    22.5286  -34.5389
            27  C8x C    22.1538  -35.8557
            28  C8x C    23.2878  -36.6225
            29  C8x C    24.3676  -35.7809
            30  S2x S    23.9008  -34.4940
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14    2  13 1
            15   13  14 1
            16   13  15 2
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  20 1
            22   20  21 2
            23   21  22 1
            24   21  23 1
            25   23  24 1
            26   23  25 2
            27   22  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   26  30 1
///
ENTRY       D04041                      Drug
NAME        Equilin (USP)
FORMULA     C18H20O2
EXACT_MASS  268.1463
MOL_WEIGHT  268.3502
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      Same as: C14392
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 474-86-2
            PubChem: 47206005
            ChEBI: 42309
            PDB-CCD: EQI
            LigandBox: D04041
            NIKKAJI: J5.967F
ATOM        20
            1   C8x C    18.3132  -18.0007
            2   C8y C    18.3132  -19.3569
            3   C8x C    19.4876  -20.0349
            4   C8y C    20.6620  -19.3569
            5   C8y C    20.6620  -18.0007
            6   C8x C    19.4876  -17.3228
            7   C1x C    21.8364  -20.0349
            8   C2x C    23.0108  -19.3569
            9   C2y C    23.0108  -18.0007
            10  C1y C    21.8364  -17.3228
            11  C1y C    24.1853  -17.3228
            12  C1z C    24.1853  -15.9666
            13  C1x C    23.0108  -15.2886
            14  C1x C    21.8364  -15.9666
            15  C1x C    26.5340  -17.3228
            16  C1x C    26.5340  -15.9666
            17  C5x C    25.3596  -15.2886
            18  C1a C    24.1421  -14.6107
            19  O5x O    25.3648  -13.9325
            20  O1a O    17.0973  -20.0591
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1
///
ENTRY       D04042                      Drug
NAME        Erbulozole (USAN/INN)
FORMULA     C24H27N3O5S
EXACT_MASS  469.1671
MOL_WEIGHT  469.5533
EFFICACY    Antineoplastic (adjunct)
DBLINKS     CAS: 124784-31-2
            PubChem: 47206006
            LigandBox: D04042
            NIKKAJI: J386.130I
ATOM        33
            1   N4y N    13.1600  -21.2800
            2   C1b C    14.5600  -21.2800
            3   C8x C    12.3200  -20.1600
            4   N5x N    10.9900  -20.5800
            5   C8x C    10.9900  -22.0500
            6   C8x C    12.3900  -22.4700
            7   C1y C    17.4300  -20.7900
            8   S2a S    19.8800  -20.7900
            9   C1b C    18.6200  -21.4900
            10  C8y C    21.0700  -21.4900
            11  C8x C    22.2600  -20.7900
            12  C8x C    23.4500  -21.5600
            13  C8y C    23.4500  -22.9600
            14  C8x C    22.1900  -23.6600
            15  C8x C    21.0700  -22.8900
            16  N1b N    24.6400  -23.6600
            17  C7a C    25.8300  -22.9600
            18  O7a O    27.0200  -23.6600
            19  O6a O    25.8300  -21.5600
            20  C1b C    28.2100  -22.9600
            21  C1a C    29.4000  -23.6600
            22  C1x C    17.4300  -19.3900
            23  O2x O    16.1000  -18.9700
            24  C1z C    15.2600  -20.0900
            25  O2x O    16.1000  -21.2100
            26  C8y C    14.5600  -18.9700
            27  C8x C    13.1600  -18.9700
            28  C8x C    15.2600  -17.7100
            29  C8x C    14.5600  -16.5200
            30  C8y C    13.1600  -16.5200
            31  C8x C    12.4600  -17.7100
            32  O2a O    12.4600  -15.3300
            33  C1a C    11.0600  -15.3300
BOND        36
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 1
            8     7   9 1 #Down
            9     8  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22    7  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26    7  25 1
            27   24  26 1 #Up
            28   26  27 1
            29   26  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   27  31 2
            34   30  32 1
            35   32  33 1
            36   24   2 1 #Down
///
ENTRY       D04043                      Drug
NAME        Eritoran tetrasodium (USAN);
            E5564
FORMULA     C66H122N2O19P2. 4Na
EXACT_MASS  1400.7708
MOL_WEIGHT  1401.5835
REMARK      Chemical structure group: DG01426
EFFICACY    Anti-inflammatory, Toll-like receptor antagonist
COMMENT     Lipid A analog
            Treatment of sepsis and other diseases due to reaction to bacterial endotoxin (endotoxin antagonist)
TARGET      TLR4 (CD284) [HSA:7099] [KO:K10160]
DBLINKS     CAS: 185954-98-7
            PubChem: 47206007
            ChEBI: 46692
            LigandBox: D04043
ATOM        93
            1   Z   Na   16.5473  -25.1626 #+
            2   Z   Na   16.4817  -23.4990 #+
            3   Z   Na   24.8548  -19.1523 #+
            4   Z   Na   24.7507  -17.1940 #+
            5   C1y C    22.1200  -22.8900
            6   C1y C    22.1200  -24.2900
            7   C1y C    23.3100  -24.9900
            8   C1y C    24.5700  -24.2900
            9   C1y C    24.5700  -22.8900
            10  O2x O    23.3100  -22.1900
            11  C1b C    20.9300  -22.1900
            12  O2a O    20.9300  -20.7900
            13  C1a C    19.7400  -20.0900
            14  O2b O    20.9300  -24.9900
            15  P1b P    19.7400  -24.2900
            16  O1c O    18.4800  -23.5900 #-
            17  O1c O    20.4400  -23.1000
            18  O1c O    19.0400  -25.4800 #-
            19  O2a O    23.3100  -26.3900
            20  C1b C    22.1200  -27.0900
            21  C1b C    20.9300  -26.3900
            22  C1c C    19.7400  -27.0900
            23  C1b C    18.5500  -26.3900
            24  C1b C    17.3600  -27.0900
            25  O2a O    19.7400  -28.4900
            26  C1a C    18.5500  -29.1900
            27  C1b C    16.1700  -26.3900
            28  C1b C    14.9800  -27.0900
            29  C1b C    13.7900  -26.3900
            30  C1b C    12.6000  -27.0900
            31  C1a C    11.4100  -26.3900
            32  N1b N    25.7600  -24.9900
            33  C5a C    25.7600  -26.3900
            34  O5a O    24.5700  -27.0900
            35  C1b C    26.9500  -27.0900
            36  C1b C    28.1400  -26.3900
            37  C1b C    29.3300  -27.0900
            38  C1b C    30.5200  -26.3900
            39  C1b C    31.7100  -27.0900
            40  C1b C    32.9000  -26.3900
            41  C1b C    34.0900  -27.0900
            42  C1b C    35.2800  -26.3900
            43  C1b C    36.4700  -27.0900
            44  C2b C    37.6600  -26.3900
            45  C2b C    39.0600  -26.3900
            46  C1b C    40.2500  -27.0900
            47  C1b C    41.4400  -26.3900
            48  C1b C    42.6300  -27.0900
            49  C1b C    43.8200  -26.3900
            50  C1b C    45.0100  -27.0900
            51  C1a C    46.2000  -26.3900
            52  O2a O    25.7600  -22.1900
            53  C1b C    27.0200  -22.8900
            54  C1y C    28.2100  -22.1200
            55  C1y C    29.4000  -22.8200
            56  C1y C    30.5900  -22.1200
            57  C1y C    30.5900  -20.7200
            58  C1y C    29.4000  -20.0200
            59  O2x O    28.2100  -20.7200
            60  O2b O    29.4000  -18.6200
            61  P1b P    28.2100  -17.9200
            62  O1c O    26.9500  -17.2200 #-
            63  O1c O    28.9100  -16.7300
            64  O1c O    27.5100  -19.1800 #-
            65  N1b N    31.7800  -20.0200
            66  C5a C    32.9700  -20.7200
            67  C1b C    34.1600  -20.0200
            68  C5a C    35.4200  -20.7200
            69  C1b C    36.6100  -19.9500
            70  O5a O    32.9700  -22.1200
            71  O5a O    35.4200  -22.1200
            72  C1b C    38.9900  -19.9500
            73  C1b C    40.1800  -20.6500
            74  C1b C    41.3700  -19.9500
            75  C1b C    42.5600  -20.6500
            76  C1b C    43.7500  -19.9500
            77  C1b C    44.9400  -20.6500
            78  C1b C    46.1300  -19.9500
            79  C1b C    47.3200  -20.6500
            80  C1b C    37.8000  -20.6500
            81  C1a C    48.5100  -19.9500
            82  O2a O    31.7800  -22.8200
            83  C1b C    31.7800  -24.2200
            84  C1b C    32.9700  -24.9200
            85  C1b C    34.1600  -24.2200
            86  C1b C    35.3500  -24.9200
            87  C1b C    36.5400  -24.2200
            88  C1b C    37.7300  -24.9200
            89  C1b C    38.9200  -24.2200
            90  C1b C    40.1100  -24.9200
            91  C1b C    41.3000  -24.2200
            92  C1a C    42.4900  -24.9200
            93  O1a O    29.4000  -24.2200
BOND        90
            1     5   6 1
            2     6   7 1
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6     5  10 1
            7     5  11 1 #Up
            8    11  12 1
            9    12  13 1
            10    6  14 1 #Down
            11   14  15 1
            12   15  16 1
            13   15  17 2
            14   15  18 1
            15    7  19 1 #Up
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  24 1
            21   22  25 1 #Down
            22   25  26 1
            23   24  27 1
            24   27  28 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28    8  32 1 #Down
            29   32  33 1
            30   33  34 2
            31   33  35 1
            32   35  36 1
            33   36  37 1
            34   37  38 1
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   42  43 1
            40   43  44 1
            41   44  45 2
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   48  49 1
            46   49  50 1
            47   50  51 1
            48    9  52 1 #Up
            49   52  53 1
            50   54  53 1 #Up
            51   54  55 1
            52   55  56 1
            53   56  57 1
            54   57  58 1
            55   58  59 1
            56   54  59 1
            57   58  60 1 #Down
            58   60  61 1
            59   61  62 1
            60   61  63 2
            61   61  64 1
            62   57  65 1 #Down
            63   65  66 1
            64   66  67 1
            65   67  68 1
            66   68  69 1
            67   66  70 2
            68   68  71 2
            69   72  73 1
            70   73  74 1
            71   74  75 1
            72   75  76 1
            73   76  77 1
            74   77  78 1
            75   78  79 1
            76   72  80 1
            77   80  69 1
            78   79  81 1
            79   56  82 1 #Up
            80   82  83 1
            81   83  84 1
            82   84  85 1
            83   85  86 1
            84   86  87 1
            85   87  88 1
            86   88  89 1
            87   89  90 1
            88   90  91 1
            89   91  92 1
            90   55  93 1 #Down
///
ENTRY       D04044            Mixture   Drug
NAME        Chlorpheniramine maleate, acetaminophen, salicylamide and anhydrous caffeine;
            LL (TN)
COMPONENT   Chlorpheniramine maleate [DR:D00665], Acetaminophen [DR:D00217], Salicylamide [DR:D01811], Anhydrous caffeine [DR:D00528]
REMARK      Therapeutic category: 1180
            ATC code: N02BA55 R06AB54
            Product: D04044<JP>
EFFICACY    Cold remedy
COMMENT     Mixture of Chlorpheniramine maleate [DR:D00665], Acetaminophen [DR:D00217], Salicylamide [DR:D01811] and Anhydrous caffeine [DR:D00528]
INTERACTION  
DBLINKS     PubChem: 17398014
///
ENTRY       D04045                      Drug
NAME        Erlizumab (USAN/INN)
EFFICACY    Immunosuppressant, Anti-CD18 antibody
COMMENT     Monoclonal antibody
            Adjunctive treatment to reperfusion therapy in acute myocardial infarction or other types of reperfusion therapy
TARGET      ITGB2/ITGAL [HSA:3689 3683] [KO:K06464 K05718]
DBLINKS     CAS: 211323-03-4
            PubChem: 47206008
///
ENTRY       D04046            Mixture   Drug
NAME        Salicylamide, acetaminophen, anhydrous caffeine and promethazine methylenedisalicylate;
            PL (TN)
COMPONENT   Salicylamide [DR:D01811], Acetaminophen [DR:D00217], Anhydrous caffeine [DR:D00528], Promethazine methylenedisalicylate [DR:D03290]
REMARK      Therapeutic category: 1180
            ATC code: N02BA55 R06AD52
            Product: D04046<JP>
EFFICACY    Cold remedy
INTERACTION  
DBLINKS     PubChem: 17398015
///
ENTRY       D04047                      Drug
NAME        Ersofermin (USAN/INN)
FORMULA     C775H1220N220O223S7
EXACT_MASS  17400.8933
MOL_WEIGHT  17411.7745
SEQUENCE    GTMAAGSITT LPALPEDGGS GAFPPGHFKD PKRLYCKNGG FFLRIHPDGR VDGVREKSDP
            HIKLQLQAEE RGVVSIKGVC ANRYLAMKED GRLLASKCVT DECFFFERLE SNNYNTYRSR
            KYTSWYVALK RTGQYKLGSK TGPGQKAILF LPMSAKS
  TYPE      Peptide
EFFICACY    Wound healing
DBLINKS     CAS: 111212-85-2
            PubChem: 47206009
///
ENTRY       D04048                      Drug
NAME        Ropivacaine hydrochloride (USP);
            Ropivacaine hydrochloride hydrate (JAN);
            Anapeine (TN)
FORMULA     C17H26N2O. HCl. H2O
EXACT_MASS  328.1918
MOL_WEIGHT  328.8774
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1214
            ATC code: N01BB09
            Chemical structure group: DG00806
            Product (DG00806): D04048<JP/US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 132112-35-7
            PubChem: 47206010
            ChEBI: 34954
            LigandBox: D04048
            NIKKAJI: J2.220.367C
ATOM        22
            1   X   Cl   31.2200  -18.2001
            2   O0  O    31.7800  -21.0001
            3   C8x C    20.8600  -18.3400
            4   C8x C    20.8600  -19.7400
            5   C8y C    22.0500  -20.4400
            6   C8y C    23.3100  -19.7400
            7   C8y C    23.3100  -18.3400
            8   C8x C    22.0500  -17.6400
            9   N1b N    24.5000  -20.4400
            10  C5a C    25.6900  -19.7400
            11  C1a C    24.5000  -17.6400
            12  C1y C    26.9500  -20.4400
            13  N1y N    26.9500  -21.8400
            14  C1x C    28.1400  -22.5400
            15  C1x C    29.3300  -21.8400
            16  C1x C    29.3300  -20.4400
            17  C1x C    28.1400  -19.7400
            18  C1a C    22.0500  -21.8400
            19  C1b C    25.6900  -22.5400
            20  C1b C    24.5000  -21.8400
            21  C1a C    23.3100  -22.5400
            22  O5a O    25.6900  -18.3400
BOND        21
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9     7  11 1
            10   12  10 1 #Down
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   12  17 1
            17    5  18 1
            18   13  19 1
            19   19  20 1
            20   20  21 1
            21   10  22 2
///
ENTRY       D04049                      Drug
NAME        Ertapenem sodium (USAN);
            Invanz (TN)
FORMULA     C22H24N3O7S. Na
EXACT_MASS  497.1233
MOL_WEIGHT  497.4966
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      ATC code: J01DH03
            Chemical structure group: DG00592
            Product (DG00592): D04049<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 47206011
            ChEBI: 60070
            LigandBox: D04049
ATOM        34
            1   C1y C    12.6375   -8.8874
            2   C1y C     6.2967   -7.0056
            3   C5x C     6.2967   -8.3636
            4   N1y N     7.5868   -8.3636
            5   C1y C     7.5868   -7.0056
            6   C2y C     8.8769   -8.7710
            7   C2y C     9.6918   -7.6846
            8   C1y C     8.8769   -6.5982
            9   C6a C     9.2844  -10.0611
            10  O6a O    10.6424  -10.0611
            11  O6a O     8.5374  -11.1476
            12  S2a S    11.9431   -7.6846
            13  C1a C     9.2921   -5.3052
            14  C1c C     5.0854   -6.3062
            15  C1a C     3.8740   -7.0056
            16  O5x O     5.0854   -9.0630
            17  O1a O     5.0857   -4.8920
            18  C1x C    12.2281  -10.2227
            19  N1x N    13.3715  -11.0234
            20  C1y C    14.4864  -10.1836
            21  C1x C    14.0320   -8.8636
            22  C5a C    15.8745  -10.1836
            23  O5a O    16.5745  -11.3960
            24  C8x C    18.6745  -10.1836
            25  C8y C    17.9745   -8.9712
            26  N1b N    16.5745   -8.9712
            27  C8x C    20.0745  -10.1836
            28  C8x C    20.7745   -8.9712
            29  C8y C    20.0745   -7.7587
            30  C8x C    18.6745   -7.7587
            31  C6a C    20.7735   -6.5482
            32  O6a O    22.1896   -6.5478 #-
            33  O6a O    20.0912   -5.3669
            34  Z   Na   23.5200   -6.5800 #+
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    8  13 1 #Up
            14    2  14 1
            15   14  15 1
            16    3  16 2
            17   14  17 1 #Up
            18    1  12 1 #Up
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   20  22 1 #Up
            25   22  23 2
            26   24  25 1
            27   25  26 1
            28   22  26 1
            29   24  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
            34   29  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D04050                      Drug
NAME        Ertiprotafib (USAN/INN)
FORMULA     C31H27BrO3S
EXACT_MASS  558.0864
MOL_WEIGHT  559.5133
EFFICACY    Antidiabetic, Protein tyrosine phosphatase 1B inhibitor
COMMENT     Treatment of non-insulin dependent diabetes (protein tyrosine phosphatase 1B inhibitor)
TARGET      PTPN1 [HSA:5770] [KO:K05696]
            IKBKB [HSA:3551] [KO:K07209]
DBLINKS     CAS: 251303-04-5
            PubChem: 47206012
            LigandBox: D04050
ATOM        36
            1   C8x C    10.0800  -17.4300
            2   C8x C    10.0800  -18.8300
            3   C8x C    11.2924  -19.5300
            4   C8y C    12.5049  -18.8300
            5   C8y C    12.5049  -17.4300
            6   C8x C    11.2924  -16.7300
            7   C8y C    13.7173  -19.5300
            8   C8y C    14.9297  -18.8300
            9   C8y C    14.9297  -17.4300
            10  C8y C    13.7173  -16.7300
            11  S2x S    16.2612  -19.2626
            12  C8y C    17.0841  -18.1300
            13  C8y C    16.2612  -16.9974
            14  C1a C    18.4800  -18.1300
            15  C1a C    16.6879  -15.6836
            16  X   Br   13.7173  -20.9300
            17  C8y C    13.7173  -15.3300
            18  C8x C    14.9318  -14.6288
            19  C8y C    14.9318  -13.2288
            20  C8y C    13.7193  -12.5288
            21  C8y C    12.5049  -13.2300
            22  C8x C    12.5049  -14.6300
            23  O2a O    13.7193  -11.1300
            24  C1a C    11.3114  -12.5408
            25  C1a C    16.1273  -12.5384
            26  C1c C    14.9323  -10.4297
            27  C1b C    16.1280  -11.1202
            28  C8y C    17.3152  -10.4349
            29  C6a C    14.9323   -9.0302
            30  O6a O    16.1280   -8.3398
            31  O6a O    13.7032   -8.3204
            32  C8x C    18.5065  -11.1229
            33  C8x C    19.7191  -10.4230
            34  C8x C    19.7192   -9.0230
            35  C8x C    18.5279   -8.3350
            36  C8x C    17.3154   -9.0349
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16   12  14 1
            17   13  15 1
            18    7  16 1
            19   10  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27   21  24 1
            28   19  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   26  29 1 #Up
            33   29  30 2
            34   29  31 1
            35   28  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   28  36 1
///
ENTRY       D04051                      Drug
NAME        Erythrityl tetranitrate (USAN);
            Eritrityl tetranitrate (INN);
            Cardilate (TN)
FORMULA     C4H6N4O12
EXACT_MASS  301.9982
MOL_WEIGHT  302.11
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
REMARK      ATC code: C01DA13
EFFICACY    Vasodilator (coronary), Atrial natriuretic peptide receptor agonist
COMMENT     Organic nitrate
TARGET      NPR [HSA:4881 4882] [KO:K12323 K12324]
INTERACTION  
DBLINKS     CAS: 7297-25-8
            PubChem: 47206013
            ChEBI: 60072
            LigandBox: D04051
            NIKKAJI: J8.922B
ATOM        20
            1   C1b C    19.9787  -16.2946
            2   C1c C    21.1890  -16.9952
            3   C1c C    22.3992  -16.3017
            4   C1b C    23.6095  -17.0024
            5   O2a O    24.8197  -16.3087
            6   N2b N    26.0299  -17.0094 #+
            7   O2a O    18.7642  -16.9937
            8   O3a O    27.2444  -16.3102 #-
            9   N2b N    17.5516  -16.2917 #+
            10  O3a O    16.3371  -16.9908 #-
            11  O3a O    17.5531  -14.8903
            12  O2a O    21.1855  -18.4151
            13  O2a O    22.4023  -14.9004
            14  N2b N    23.6174  -14.2022 #+
            15  O3a O    23.6205  -12.8009
            16  O3a O    24.8167  -14.8983 #-
            17  O3a O    26.0281  -18.4153
            18  N2b N    22.4122  -19.1275 #+
            19  O3a O    23.9746  -18.5015 #-
            20  O3a O    22.4086  -20.5100
BOND        19
            1     7   9 1
            2     3   4 1
            3     9  10 1
            4     9  11 2
            5     1   2 1
            6     1   7 1
            7     4   5 1
            8     5   6 1
            9     2   3 1
            10    6   8 1
            11    2  12 1 #Up
            12   13  14 1
            13   14  15 2
            14    3  13 1 #Down
            15   14  16 1
            16    6  17 2
            17   12  18 1
            18   18  19 1
            19   18  20 2
///
ENTRY       D04052            Mixture   Drug
NAME        Epinephrine and lidocaine hydrochloride;
            Adrenaline and lidocaine hydrochloride;
            Xylocaine (TN)
COMPONENT   Adrenaline [DR:D00095], Lidcaine hydrochloride [DR:D02086]
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1214 2710
            Product: D04052<JP/US>
EFFICACY    Anesthetic (local)
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17398016
///
ENTRY       D04053            Mixture   Drug
NAME        Dibucaine hydrochloride and p-butylaminobenzoyldiethylaminoethyl hydrochloride
COMPONENT   Dibucaine hydrochloride [DR:D02220], p-Butylaminobenzoyldiethylaminoethyl hydrochloride [DR:D01967]
EFFICACY    Anesthetic (local)
DBLINKS     PubChem: 17398017
///
ENTRY       D04054                      Drug
NAME        Erythromycin salnacedin (USAN);
            Erythromycin salnacedin dihydrate
FORMULA     C37H67NO13. C12H13NO5S. 2H2O
EXACT_MASS  1052.5338
MOL_WEIGHT  1053.2577
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 149908-23-6
            PubChem: 47206014
            LigandBox: D04054
ATOM        72
            1   C8x C    31.3154  -18.2114
            2   C8x C    31.3154  -19.6133
            3   C8x C    32.5294  -20.3142
            4   C8x C    33.7436  -19.6133
            5   C8y C    33.7436  -18.2114
            6   C8y C    32.5294  -17.5104
            7   O1a O    32.5294  -16.1087
            8   C5a C    34.9764  -17.4994
            9   S2a S    36.1832  -18.1960
            10  O5a O    34.9761  -16.1086
            11  C1b C    37.3671  -17.5123
            12  C1c C    38.5628  -18.2025
            13  C6a C    39.7523  -17.5156
            14  O6a O    40.9450  -18.2042
            15  O6a O    39.7524  -16.1087
            16  N1b N    38.5630  -19.6130
            17  C5a C    39.7563  -20.3020
            18  O5a O    40.9430  -19.6168
            19  C1a C    39.7566  -21.7158
            20  O0  O    38.1829  -13.4604
            21  C1y C    23.6603  -13.2465
            22  C1z C    23.6603  -11.8833
            23  C1y C    22.4762  -13.9224
            24  O2a O    25.6415  -13.9628
            25  C1x C    22.4762  -11.2017
            26  O1a O    24.6884  -10.8956
            27  C1a C    24.9426  -12.3164
            28  C1y C    22.4762  -15.2856
            29  C1a C    21.5055  -12.9007
            30  C1y C    27.2193  -13.2480
            31  C1y C    22.4762   -9.8327
            32  O2a O    23.2156  -16.6430
            33  C1y C    21.3036  -15.9673
            34  C1y C    28.3874  -13.9392
            35  O2x O    27.2313  -11.8853
            36  C5x C    21.3036   -9.1568
            37  C1a C    23.6603   -9.1568
            38  C1y C    24.7316  -17.0609
            39  C7x C    20.1195  -15.2856
            40  C1a C    21.3036  -17.3303
            41  C1y C    29.5729  -13.2776
            42  O1a O    28.3783  -15.3069
            43  C1y C    28.4217  -11.2210
            44  C1y C    20.1195   -9.8327
            45  O5x O    21.3036   -7.7936
            46  C1x C    24.7316  -18.4184
            47  O2x O    25.9158  -16.3794
            48  O7x O    20.1195  -13.9224
            49  O6a O    19.0624  -16.2329
            50  C1x C    29.5173  -11.9200
            51  N1c N    30.7458  -13.9660
            52  C1a C    28.4414   -9.8605
            53  C1y C    20.1195  -11.2017
            54  C1a C    18.9412   -9.1568
            55  C1z C    25.9158  -19.1058
            56  C1y C    27.0882  -17.0609
            57  C1y C    18.9412  -13.2465
            58  C1z C    18.9412  -11.8833
            59  O1a O    21.3036  -11.8833
            60  C1y C    27.0882  -18.4184
            61  O2a O    25.9158  -20.4286
            62  C1a C    27.3598  -20.0878
            63  C1a C    28.2724  -16.3852
            64  C1b C    17.7627  -13.9224
            65  C1a C    17.6935  -12.4492
            66  O1a O    17.6935  -11.1960
            67  O1a O    28.2724  -19.1058
            68  C1a C    27.0132  -21.3875
            69  C1a C    17.7977  -15.0429
            70  C1a C    31.9921  -13.2585
            71  C1a C    30.7364  -15.3277
            72  O0  O    38.1829  -13.4604
BOND        72
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   12  16 1 #Up
            17   16  17 1
            18   17  18 2
            19   17  19 1
            20   21  22 1
            21   21  23 1
            22   21  24 1 #Down
            23   22  25 1
            24   22  26 1 #Up
            25   22  27 1 #Down
            26   23  28 1
            27   23  29 1 #Down
            28   30  24 1 #Down
            29   25  31 1
            30   28  32 1 #Down
            31   28  33 1
            32   30  34 1
            33   30  35 1
            34   31  36 1
            35   31  37 1 #Down
            36   38  32 1 #Down
            37   33  39 1
            38   33  40 1 #Up
            39   34  41 1
            40   34  42 1 #Up
            41   35  43 1
            42   36  44 1
            43   36  45 2
            44   38  46 1
            45   38  47 1
            46   39  48 1
            47   39  49 2
            48   41  50 1
            49   41  51 1 #Down
            50   43  52 1 #Down
            51   44  53 1
            52   44  54 1 #Up
            53   46  55 1
            54   47  56 1
            55   48  57 1
            56   53  58 1
            57   53  59 1 #Up
            58   55  60 1
            59   55  61 1 #Down
            60   55  62 1
            61   56  63 1 #Up
            62   57  64 1 #Down
            63   58  65 1 #Down
            64   58  66 1 #Up
            65   60  67 1 #Down
            66   61  68 1
            67   64  69 1
            68   43  50 1
            69   56  60 1
            70   57  58 1
            71   51  70 1
            72   51  71 1
BRACKET     1    35.8400  -14.3500   35.8400  -12.5300
            1    38.9900  -12.5300   38.9900  -14.3500
            1  2
  ORIGINAL  1   20
  REPEAT    1   72
///
ENTRY       D04055                      Drug
NAME        Esmirtazapine maleate (USAN)
FORMULA     C17H19N3. C4H4O4
EXACT_MASS  381.1689
MOL_WEIGHT  381.425
CLASS       Neuropsychiatric agent
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
EFFICACY    Hypnotic
COMMENT     Treatment of moderate to severe vasomotor symptoms associated with menopause, Treatment of primary insomnia
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 680993-85-5
            PubChem: 47206015
            LigandBox: D04055
ATOM        28
            1   C1y C    12.0576  -19.2780
            2   N1y N    13.4596  -19.2780
            3   C8y C    14.3009  -18.2265
            4   C8y C    14.0205  -16.8244
            5   C8y C    11.2164  -18.2265
            6   C1x C    12.7586  -16.2636
            7   C8y C    11.4968  -16.8244
            8   C8x C     9.8844  -18.6471
            9   C8x C     8.8329  -17.6656
            10  C8x C     9.1133  -16.3337
            11  C8x C    10.4453  -15.9131
            12  C8x C    15.0019  -15.9131
            13  C8x C    16.3338  -16.3337
            14  C8x C    16.6843  -17.6656
            15  N5x N    15.6328  -18.5770
            16  C1x C    14.1607  -20.4697
            17  C1x C    13.4596  -21.7315
            18  N1y N    12.1277  -21.7315
            19  C1x C    11.3566  -20.5398
            20  C1a C    11.4267  -22.9934
            21  C2b C    23.1337  -18.9976
            22  C2b C    21.3110  -18.9976
            23  C6a C    20.6801  -20.1893
            24  C6a C    23.7646  -20.1893
            25  O6a O    21.3110  -21.3810
            26  O6a O    23.1337  -21.3810
            27  O6a O    25.1666  -20.1893
            28  O6a O    19.3482  -20.1893
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
            24   21  22 2
            25   22  23 1
            26   21  24 1
            27   23  25 2
            28   24  26 1
            29   24  27 2
            30   23  28 1
///
ENTRY       D04056                      Drug
NAME        Esomeprazole sodium (USAN);
            Nexium IV (TN)
FORMULA     C17H18N3O3S. Na
EXACT_MASS  367.0967
MOL_WEIGHT  367.3979
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC05
            Chemical structure group: DG00023
            Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  DISEASE   Gastroesophageal reflux disease [DS:H01602]
            Gastric or duodenal ulcers [DS:H01634]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 161796-78-7
            PubChem: 17398018
            LigandBox: D04056
ATOM        25
            1   C8x C    22.6302  -20.2561
            2   C8y C    22.6302  -21.6581
            3   C8x C    23.8480  -22.3555
            4   C8x C    23.8480  -19.5516
            5   C8y C    25.0590  -20.2561
            6   C8y C    25.0531  -21.6615
            7   N5x N    26.3882  -22.0992
            8   C8y C    27.2216  -20.9643
            9   N4x N    26.3975  -19.8226 #-
            10  S4a S    28.6112  -20.9607
            11  C1b C    29.3087  -22.2423
            12  C8y C    30.7035  -22.2423
            13  C8y C    31.4043  -23.4514
            14  C8y C    32.7992  -23.4514
            15  C8y C    33.4933  -22.2423
            16  C8x C    32.7992  -21.0334
            17  N5x N    31.4043  -21.0334
            18  C1a C    34.8950  -22.2423
            19  O2a O    33.4966  -24.6663
            20  C1a C    34.8986  -24.6663
            21  C1a C    30.6999  -24.6663
            22  O3c O    29.3063  -19.8142
            23  O2a O    21.4225  -22.3560
            24  C1a C    20.2072  -21.6593
            25  Z   Na   26.3882  -17.7090 #+
BOND        26
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
///
ENTRY       D04057                      Drug
NAME        Esoxybutynin chloride (USAN)
FORMULA     C22H31NO3. HCl
EXACT_MASS  393.2071
MOL_WEIGHT  393.9474
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Treats overactive bladder symptoms of urgency, frequency and urinary incontinence
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM2 [HSA:1129] [KO:K04130]
            CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 230949-16-3
            PubChem: 47206016
            ChEBI: 51330
            LigandBox: D04057
ATOM        27
            1   X   Cl   34.2190  -20.6931
            2   C3b C    22.2224  -20.1318
            3   C1b C    23.4852  -20.8334
            4   O7a O    24.6778  -20.1318
            5   C7a C    25.9406  -20.8334
            6   C1d C    27.1332  -20.1318
            7   C8y C    28.3259  -20.8334
            8   C8x C    29.5887  -20.1318
            9   C8x C    30.7813  -20.8334
            10  C8x C    28.3259  -22.2365
            11  C8x C    29.5887  -22.9381
            12  C8x C    30.7813  -22.2365
            13  C1y C    27.1332  -18.7287
            14  C1x C    28.3259  -18.0272
            15  C1x C    28.3259  -16.6241
            16  C1x C    27.1332  -15.9225
            17  C1x C    25.9406  -16.6241
            18  C1x C    25.9406  -18.0272
            19  O1a O    28.3259  -19.4303
            20  O6a O    25.9406  -22.2365
            21  C3b C    21.0297  -19.4303
            22  C1b C    19.8371  -18.7287
            23  N1c N    18.5743  -19.4303
            24  C1b C    17.3816  -18.7287
            25  C1b C    18.5743  -20.8334
            26  C1a C    16.1890  -19.4303
            27  C1a C    17.3816  -21.5350
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     7  10 2
            9    10  11 1
            10   11  12 2
            11    9  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19    6  19 1 #Down
            20    5  20 2
            21    2  21 3
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   24  26 1
            27   25  27 1
///
ENTRY       D04058                      Drug
NAME        Esproquin hydrochloride (USAN)
FORMULA     C14H21NOS. HCl
EXACT_MASS  287.1111
MOL_WEIGHT  287.8486
EFFICACY    Vasodilator (peripheral), Adrenergic receptor agonist
DBLINKS     CAS: 23486-22-8
            PubChem: 47206017
            LigandBox: D04058
ATOM        18
            1   C8x C    22.0164  -16.1214
            2   C8x C    22.0164  -14.7144
            3   C8x C    23.2124  -14.0109
            4   C8y C    24.4787  -14.7144
            5   C8y C    24.4787  -16.1214
            6   C8x C    23.2124  -16.8249
            7   C1x C    25.6746  -14.0109
            8   C1x C    26.8706  -14.7144
            9   N1y N    26.8706  -16.1214
            10  C1x C    25.6746  -16.8249
            11  C1b C    28.0665  -16.8249
            12  C1b C    29.2907  -16.1313
            13  C1b C    30.4780  -16.8299
            14  S4a S    31.6895  -16.1435
            15  C1b C    32.8665  -16.8358
            16  C1a C    34.0830  -16.1464
            17  O3c O    31.7015  -14.7152
            18  X   Cl   38.1969  -16.4028
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
///
ENTRY       D04059            Mixture   Drug
NAME        Mepenzolate bromide and phenobarbital;
            Trancolon P (TN)
COMPONENT   Mepenzolate bromide [DR:D00720], Phenobarbital [DR:D00506]
CLASS       Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Therapeutic category: 1239
            Product: D04059<JP>
EFFICACY    Prokinetic
COMMENT     Phenobarbital is an inducer of CYP3A.
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     PubChem: 17398019
///
ENTRY       D04061                      Drug
NAME        Estradiol acetate (USAN);
            Femring (TN)
FORMULA     C20H26O3
EXACT_MASS  314.1882
MOL_WEIGHT  314.4186
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
            Estrogen replacement therapy
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 4245-41-4
            PubChem: 47206019
            LigandBox: D04061
ATOM        23
            1   C1y C    24.1371  -17.4005
            2   C1y C    22.9558  -18.0789
            3   C1z C    24.1429  -16.0439
            4   C1x C    26.4819  -17.4297
            5   C1y C    21.7804  -17.3829
            6   C1x C    22.9558  -19.4413
            7   C1x C    22.9792  -15.3538
            8   C1y C    25.3299  -15.3772
            9   C1a C    24.1371  -14.6813
            10  C1x C    26.4996  -16.0730
            11  C8y C    20.5935  -18.0672
            12  C1x C    21.7921  -16.0262
            13  C1x C    21.7687  -20.1138
            14  O1a O    25.3242  -14.0089
            15  C8y C    20.5877  -19.4296
            16  C8x C    19.4123  -17.3829
            17  C8x C    19.4123  -20.1079
            18  C8x C    18.2369  -18.0672
            19  C8y C    18.2310  -19.4296
            20  O7a O    17.0439  -20.1079
            21  C7a C    15.8016  -19.3831
            22  C1a C    14.5971  -20.0715
            23  O6a O    15.8079  -17.9901
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   20  21 1
            25   21  22 1
            26   21  23 2
///
ENTRY       D04062            Crude     Drug
NAME        Scopolia extract (JP18);
            Scopolia extract powder (JP18);
            Scopolia extract (TN)
COMPONENT   Hyoscyamine [CPD:C02046], Atropine [CPD:C01479], Scopolamine [CPD:C01851], Scopoletin [CPD:C01752], Scopolin [CPD:C01527], Scopoloside I [CPD:C17921], Scopoloside II [CPD:C17922]
SOURCE      Scopolia japonica [TAX:221162], Scopolia carniolica [TAX:258457], Scopolia parviflora [TAX:258455]
REMARK      Therapeutic category: 1245 1249
            Product: D04062<JP>
EFFICACY    Antispasmodic
COMMENT     Component of Scopolia extract and tannic acid (TN) [DR:D04709]
            Solanaceae (nightshade family) Scopolia rhizome [DR:D06805]
            Major component: Atropine [CPD:C01479]
INTERACTION  
DBLINKS     PubChem: 17398020
///
ENTRY       D04063                      Drug
NAME        Estradiol cypionate (USP);
            Depo-estradiol (TN)
FORMULA     C26H36O3
EXACT_MASS  396.2664
MOL_WEIGHT  396.5622
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C14640
            ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 313-06-4
            PubChem: 47206020
            ChEBI: 34745
            LigandBox: D04063
            NIKKAJI: J5.661H
ATOM        29
            1   C8x C    15.3591  -19.1390
            2   C8y C    15.3591  -20.4708
            3   C8x C    16.5507  -21.1718
            4   C8y C    17.7425  -20.4708
            5   C8y C    17.7425  -19.1390
            6   C8x C    16.5507  -18.4380
            7   C1x C    18.9340  -21.1718
            8   C1x C    20.1257  -20.4708
            9   C1y C    20.1257  -19.1390
            10  C1y C    18.9340  -18.4380
            11  C1y C    21.3173  -18.4380
            12  C1z C    21.3173  -17.1062
            13  C1x C    20.1257  -16.4053
            14  C1x C    18.9340  -17.1062
            15  C1x C    23.6305  -18.4380
            16  C1x C    23.6305  -17.1062
            17  C1y C    22.4388  -16.4053
            18  O7a O    22.4388  -15.0734
            19  C1a C    21.3173  -15.7043
            20  O1a O    14.1675  -21.1718
            21  C7a C    23.6305  -14.3725
            22  C1b C    24.8221  -15.0734
            23  O6a O    23.6305  -12.9705
            24  C1b C    26.0138  -14.3725
            25  C1y C    27.2054  -15.0734
            26  C1x C    27.6260  -16.4053
            27  C1x C    29.0279  -16.4053
            28  C1x C    29.4486  -15.0734
            29  C1x C    28.3269  -14.2323
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1
///
ENTRY       D04064                      Drug
NAME        Estradiol enanthate (USAN)
FORMULA     C25H36O3
EXACT_MASS  384.2664
MOL_WEIGHT  384.5515
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 4956-37-0
            PubChem: 47206021
            LigandBox: D04064
            NIKKAJI: J13.812F
ATOM        28
            1   C8x C    15.3591  -19.1390
            2   C8y C    15.3591  -20.4708
            3   C8x C    16.5507  -21.1718
            4   C8y C    17.7425  -20.4708
            5   C8y C    17.7425  -19.1390
            6   C8x C    16.5507  -18.4380
            7   C1x C    18.9340  -21.1718
            8   C1x C    20.1257  -20.4708
            9   C1y C    20.1257  -19.1390
            10  C1y C    18.9340  -18.4380
            11  C1y C    21.3173  -18.4380
            12  C1z C    21.3173  -17.1062
            13  C1x C    20.1257  -16.4053
            14  C1x C    18.9340  -17.1062
            15  C1x C    23.6305  -18.4380
            16  C1x C    23.6305  -17.1062
            17  C1y C    22.4388  -16.4053
            18  O7a O    22.4388  -15.0734
            19  C1a C    21.3173  -15.7043
            20  O1a O    14.1675  -21.1718
            21  C7a C    23.6305  -14.3725
            22  C1b C    24.8221  -15.0734
            23  O6a O    23.6305  -12.9705
            24  C1b C    26.0138  -14.3725
            25  C1b C    27.2054  -15.0734
            26  C1b C    28.4522  -14.3672
            27  C1b C    29.6274  -15.0587
            28  C1a C    30.8360  -14.3740
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
///
ENTRY       D04065                      Drug
NAME        Estradiol undecylate (USAN/INN);
            Delestrec (TN)
FORMULA     C29H44O3
EXACT_MASS  440.329
MOL_WEIGHT  440.6579
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 3571-53-7
            PubChem: 47206022
            LigandBox: D04065
            NIKKAJI: J8.162K
ATOM        32
            1   C8x C    14.6635  -19.0745
            2   C8y C    14.6635  -20.4066
            3   C8x C    15.8554  -21.1078
            4   C8y C    17.0476  -20.4066
            5   C8y C    17.0476  -19.0745
            6   C8x C    15.8554  -18.3733
            7   C1x C    18.2394  -21.1078
            8   C1x C    19.4314  -20.4066
            9   C1y C    19.4314  -19.0745
            10  C1y C    18.2394  -18.3733
            11  C1y C    20.6234  -18.3733
            12  C1z C    20.6234  -17.0411
            13  C1x C    19.4314  -16.3400
            14  C1x C    18.2394  -17.0411
            15  C1x C    22.9373  -18.3733
            16  C1x C    22.9373  -17.0411
            17  C1y C    21.7452  -16.3400
            18  O7a O    21.7452  -15.0077
            19  C1a C    20.6234  -15.6388
            20  O1a O    13.4715  -21.1078
            21  C7a C    22.9373  -14.3066
            22  C1b C    24.1292  -15.0077
            23  O6a O    22.9373  -12.9042
            24  C1b C    25.3212  -14.3066
            25  C1b C    26.5132  -15.0077
            26  C1b C    27.7603  -14.3013
            27  C1b C    28.9359  -14.9930
            28  C1b C    30.1448  -14.3081
            29  C1b C    31.3574  -15.0217
            30  C1b C    32.5653  -14.3378
            31  C1b C    33.7656  -15.0445
            32  C1a C    34.9621  -14.3670
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
///
ENTRY       D04066                      Drug
NAME        Estramustine (USAN/INN)
FORMULA     C23H31Cl2NO3
EXACT_MASS  439.1681
MOL_WEIGHT  440.4031
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C11228
            ATC code: L01XX11
            Chemical structure group: DG00724
            Product (DG00724): D06397<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Nitrogen mustard analogs
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
            SRD5A2 [HSA:6716] [KO:K12344]
INTERACTION  
DBLINKS     CAS: 2998-57-4
            PubChem: 47206023
            ChEBI: 4868
            LigandBox: D04066
            NIKKAJI: J7.659G
ATOM        29
            1   C8x C    23.2713  -17.0398
            2   C8y C    23.2713  -18.4089
            3   C8x C    24.4570  -19.0899
            4   C8x C    24.4570  -16.3519
            5   C8y C    25.6427  -17.0398
            6   C8y C    25.6367  -18.4089
            7   C1x C    26.8166  -19.0952
            8   C1x C    28.0093  -18.4192
            9   C1y C    26.8284  -16.3571
            10  C1y C    28.0093  -17.0531
            11  C1x C    28.0321  -14.3224
            12  C1x C    26.8399  -14.9918
            13  C1z C    29.2062  -15.0113
            14  C1y C    29.1893  -16.3725
            15  C1x C    31.5481  -16.4016
            16  C1x C    31.5647  -15.0406
            17  C1y C    30.3973  -14.3488
            18  O7a O    22.0780  -19.0830
            19  C7a C    20.8917  -18.4020
            20  O6a O    20.8846  -17.0328
            21  N1c N    19.7052  -19.0759
            22  C1b C    19.6981  -20.4448
            23  C1b C    18.5115  -18.3949
            24  C1a C    29.1967  -13.6420
            25  O1a O    30.3900  -12.9749
            26  C1b C    18.5131  -16.9687
            27  X   Cl   17.2934  -16.2626
            28  C1b C    20.9026  -21.1488
            29  X   Cl   20.9026  -22.5458
BOND        32
            1     6   7 1
            2     7   8 1
            3    13  14 1
            4    15  16 1
            5    16  17 1
            6    17  13 1
            7    14  15 1
            8     8  10 1
            9     2  18 1
            10    9   5 1
            11   18  19 1
            12    5   4 1
            13   19  20 2
            14    4   1 2
            15   19  21 1
            16   21  22 1
            17    1   2 1
            18    9  10 1
            19   10  14 1
            20   21  23 1
            21   13  11 1
            22   11  12 1
            23   12   9 1
            24   13  24 1 #Up
            25    2   3 2
            26   17  25 1 #Up
            27    3   6 1
            28    5   6 2
            29   23  26 1
            30   26  27 1
            31   22  28 1
            32   28  29 1
///
ENTRY       D04067                      Drug
NAME        Esorubicin hydrochloride (USAN)
FORMULA     C27H29NO10. HCl
EXACT_MASS  563.1558
MOL_WEIGHT  563.9808
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
EFFICACY    Antineoplastic
COMMENT     Anthracyclines
INTERACTION  
DBLINKS     CAS: 63950-06-1
            PubChem: 47206024
            LigandBox: D04067
            NIKKAJI: J290.162E
ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1x C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  X   Cl   27.7900  -18.4100
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
///
ENTRY       D04068                      Drug
NAME        Estrazinol hydrobromide (USAN)
FORMULA     C20H25NO2. HBr
EXACT_MASS  391.1147
MOL_WEIGHT  392.3299
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
EFFICACY    Menstruation disorder agent
COMMENT     Estrogen
INTERACTION  
DBLINKS     CAS: 15179-97-2
            PubChem: 47206025
            LigandBox: D04068
ATOM        24
            1   X   Br   40.5902  -35.9028
            2   C8x C    25.6900  -36.3300
            3   C8y C    25.6900  -37.7300
            4   C8x C    26.9024  -38.4300
            5   C8y C    28.1149  -37.7300
            6   C8y C    28.1149  -36.3300
            7   C8x C    26.9024  -35.6300
            8   C1x C    29.3273  -38.4300
            9   C1x C    30.5397  -37.7300
            10  N1y N    30.5397  -36.3300
            11  C1y C    29.3273  -35.6300
            12  C1y C    31.7522  -35.6300
            13  C1z C    31.7522  -34.2300
            14  C1x C    30.5397  -33.5300
            15  C1x C    29.3273  -34.2300
            16  C1x C    34.1770  -35.6300
            17  C1x C    34.1770  -34.2300
            18  C1z C    32.9646  -33.5300
            19  O1a O    32.9646  -32.1300
            20  C1a C    31.7522  -32.8300
            21  C3b C    34.1770  -32.8300
            22  C3a C    35.3895  -32.1300
            23  O2a O    24.4776  -38.4300
            24  C1a C    23.2821  -37.7396
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 1 #Up
            22   13  20 1 #Up
            23   18  21 1 #Down
            24   21  22 3
            25    3  23 1
            26   23  24 1
///
ENTRY       D04069                      Drug
NAME        Estrofurate (USAN/INN)
FORMULA     C24H26O4
EXACT_MASS  378.1831
MOL_WEIGHT  378.4608
CLASS       Hormonal agent
             DG01986  Estrogen
EFFICACY    Replenisher (estrogen)
COMMENT     Estrogen
INTERACTION  
DBLINKS     CAS: 10322-73-3
            PubChem: 47206026
            LigandBox: D04069
            NIKKAJI: J9.813B
ATOM        28
            1   C1y C    24.1913  -18.4624
            2   C2y C    23.0141  -19.1384
            3   C1z C    24.1971  -17.1106
            4   C1x C    26.5276  -18.4915
            5   C1y C    21.8429  -18.4449
            6   C2x C    23.0141  -20.4961
            7   C1x C    23.0375  -16.4229
            8   C1z C    25.3799  -16.4462
            9   C1a C    24.1913  -15.7528
            10  C1x C    26.5455  -17.1396
            11  C8y C    20.6600  -19.1268
            12  C1x C    21.8545  -17.0930
            13  C1x C    21.8312  -21.1662
            14  O1a O    25.5142  -15.0827
            15  C8y C    20.6543  -20.4844
            16  C8x C    19.4830  -18.4449
            17  C8x C    19.4830  -21.1603
            18  C8x C    18.2420  -19.1268
            19  C8y C    18.3058  -20.4844
            20  O7a O    17.1229  -21.1603
            21  C8y C    26.7750  -16.4462
            22  C7a C    15.8848  -20.4381
            23  C1a C    14.6846  -21.1239
            24  O6a O    15.8910  -19.0499
            25  C8x C    27.5871  -17.5647
            26  C8x C    28.9017  -17.1379
            27  O2x O    28.9021  -15.7557
            28  C8x C    27.5877  -15.3283
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24    8  21 1 #Down
            25   20  22 1
            26   22  23 1
            27   22  24 2
            28   21  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   21  28 2
///
ENTRY       D04070            Mixture   Drug
NAME        Estrogens, conjugated (JAN/USP);
            Conjugated estrogens;
            Premarin (TN)
COMPONENT   Sodium estrone sulfate [DR:D00312], Sodium equilin sulfate, Sodium 17alfa-dihydroequilin sulfate
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter inhibitor
             DG02882  ABCB11 inhibitor
REMARK      Therapeutic category: 2479
            ATC code: G03CA57
            Chemical structure group: DG00465
            Product (DG00465): D04070<JP/US>
            Product (mixture): D10579<US>
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     Component of Cenestin (TN)
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION Transporter inhibition: ABCB11 [HSA:8647]
DBLINKS     CAS: 12126-59-9
            PubChem: 17398021
///
ENTRY       D04071                      Drug
NAME        Estrogens, esterified (USP);
            Amnestrogen (TN);
            Menest (TN)
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      Product: D04071<US>
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
  DISEASE   Breast cancer [DS:H00031]
            Prostatic carcinoma [DS:H00024]
COMMENT     Component of Menrium 10-4 (TN)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     PubChem: 47206027
///
ENTRY       D04072                      Drug
NAME        Etafedrine hydrochloride (USAN);
            Nethamine (TN)
FORMULA     C12H19NO. HCl
EXACT_MASS  229.1233
MOL_WEIGHT  229.7463
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 5591-29-7
            PubChem: 47206028
            LigandBox: D04072
            NIKKAJI: J244.718E
ATOM        15
            1   C8x C     9.5900  -18.9700
            2   C8x C     9.5900  -20.3700
            3   C8x C    10.8024  -21.0700
            4   C8x C    12.0149  -20.3700
            5   C8y C    12.0149  -18.9700
            6   C8x C    10.8024  -18.2700
            7   C1c C    13.2460  -18.2590
            8   C1c C    14.4512  -18.9547
            9   O1a O    13.2457  -16.8701
            10  N1c N    15.6335  -18.2719
            11  C1a C    14.4516  -20.3696
            12  C1a C    16.8275  -18.9612
            13  C1b C    15.6335  -16.8702
            14  C1a C    16.8283  -16.1802
            15  X   Cl   21.7000  -19.3200
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 1
            12   10  12 1
            13   10  13 1
            14   13  14 1
///
ENTRY       D04074                      Drug
NAME        Etalocib (USAN)
FORMULA     C33H33FO6
EXACT_MASS  544.2261
MOL_WEIGHT  544.6099
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antineoplastic
COMMENT     Inhibits formation of 5-LO, LTB4, LTC4, and thromboxane B2(TxB2), activates PPARgamma nuclear receptors
TARGET      LTB4R [HSA:1241 56413] [KO:K04296 K04297]
DBLINKS     CAS: 161172-51-6
            PubChem: 47206030
            ChEBI: 187612
            LigandBox: D04074
ATOM        40
            1   C8x C     7.4900  -17.7800
            2   C8x C     7.4900  -19.1800
            3   C8x C     8.7024  -19.8800
            4   C8x C     9.9149  -19.1800
            5   C8y C     9.9149  -17.7800
            6   C8y C     8.7024  -17.0800
            7   C8x C    12.3397  -19.1800
            8   C8y C    12.3397  -17.7800
            9   O2a O    11.1273  -17.0800
            10  C8x C    13.5522  -19.8800
            11  C8x C    14.7646  -19.1800
            12  C8y C    14.7646  -17.7800
            13  C8y C    13.5522  -17.0800
            14  C1b C    13.5522  -15.6803
            15  C6a C     8.7024  -15.6802
            16  O6a O     7.4732  -14.9703
            17  O6a O     9.8980  -14.9898
            18  C1b C    14.7854  -14.9680
            19  C1a C    15.9915  -15.6641
            20  O2a O    15.9811  -17.0777
            21  C1b C    17.1786  -17.7692
            22  C1b C    18.3649  -17.0843
            23  C1b C    19.5567  -17.7726
            24  O2a O    20.7459  -17.0861
            25  C8y C    21.9362  -17.7735
            26  C8x C    21.9361  -19.1798
            27  C8y C    23.1485  -19.8798
            28  C8y C    24.3610  -19.1799
            29  C8x C    24.3610  -17.7736
            30  C8y C    23.1487  -17.0735
            31  C1b C    23.1488  -15.6802
            32  C1a C    24.3772  -14.9710
            33  C8y C    25.5727  -19.8796
            34  O1a O    23.1484  -21.2798
            35  C8x C    25.5726  -21.2798
            36  C8x C    26.7850  -21.9799
            37  C8y C    27.9975  -21.2799
            38  C8x C    27.9976  -19.8797
            39  C8x C    26.7852  -19.1796
            40  X   F    29.2118  -21.9811
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16    6  15 1
            17   15  16 1
            18   15  17 2
            19   14  18 1
            20   18  19 1
            21   12  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   30  31 1
            34   31  32 1
            35   28  33 1
            36   27  34 1
            37   33  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   33  39 1
            43   37  40 1
///
ENTRY       D04075                      Drug
NAME        Etanidazole (USAN/INN);
            Radinyl (TN)
FORMULA     C7H10N4O4
EXACT_MASS  214.0702
MOL_WEIGHT  214.1787
EFFICACY    Antineoplastic, Radiosensitizer
COMMENT     hypoxic cell radiosensitizer
DBLINKS     CAS: 22668-01-5
            PubChem: 47206031
            ChEBI: 75473
            LigandBox: D04075
            NIKKAJI: J23.572E
ATOM        15
            1   N4y N    19.0371  -17.8887
            2   C8x C    18.6175  -19.1713
            3   C8y C    17.9377  -17.0850
            4   C1b C    20.1188  -17.2564
            5   C8x C    17.2699  -19.1713
            6   N5x N    16.8444  -17.8887
            7   N2b N    17.9377  -15.7376 #+
            8   C5a C    21.2180  -17.9479
            9   N1b N    22.3664  -17.3417
            10  C1b C    23.4656  -18.0331
            11  O3a O    19.4560  -14.7180 #-
            12  O3a O    16.4059  -14.7101
            13  O5a O    21.2351  -19.3389
            14  C1b C    24.6702  -17.3970
            15  O1a O    25.8479  -18.1379
BOND        15
            1     3   6 2
            2     3   7 1
            3     4   8 1
            4     5   6 1
            5     8   9 1
            6     1   2 1
            7     9  10 1
            8     1   3 1
            9     1   4 1
            10    2   5 2
            11    7  11 1
            12    7  12 2
            13    8  13 2
            14   10  14 1
            15   14  15 1
///
ENTRY       D04076                      Drug
NAME        Etarotene (USAN)
FORMULA     C25H32O2S
EXACT_MASS  396.2123
MOL_WEIGHT  396.5854
EFFICACY    Keratolytic
DBLINKS     CAS: 87719-32-2
            PubChem: 47206032
            LigandBox: D04076
            NIKKAJI: J364.131G
ATOM        28
            1   C8y C    18.7600  -23.1700
            2   C8y C    18.7600  -24.5700
            3   C1z C    17.5700  -25.2700
            4   C1x C    16.3100  -24.5700
            5   C1x C    16.3100  -23.1700
            6   C1z C    17.5000  -22.4700
            7   C8x C    19.9500  -22.4700
            8   C8y C    21.1400  -23.1700
            9   C8x C    21.1400  -24.5700
            10  C8x C    19.9500  -25.2700
            11  C2c C    22.4000  -22.4700
            12  C2b C    23.5900  -23.1700
            13  C1a C    16.5200  -21.4900
            14  C1a C    18.5500  -21.4900
            15  C1a C    18.5500  -26.2500
            16  C1a C    16.5900  -26.2500
            17  C8y C    24.8500  -22.4700
            18  C1a C    22.4000  -21.0700
            19  C8x C    24.8500  -21.0700
            20  C8x C    26.0400  -20.3700
            21  C8y C    27.2300  -21.0700
            22  C8x C    27.2300  -22.4700
            23  C8x C    26.0400  -23.1700
            24  S4a S    28.4900  -20.3700
            25  C1b C    29.6800  -21.0700
            26  C1a C    30.8700  -20.3700
            27  O3c O    27.5100  -19.3900
            28  O3c O    29.4700  -19.3900
BOND        30
            1    11  12 2
            2     1   7 1
            3     7   8 2
            4     8   9 1
            5     9  10 2
            6    10   2 1
            7     5   6 1
            8     6   1 1
            9     1   2 2
            10    6  13 1
            11    2   3 1
            12    6  14 1
            13    3   4 1
            14    3  15 1
            15    4   5 1
            16    3  16 1
            17    8  11 1
            18   12  17 1
            19   11  18 1
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 2
            30   24  28 2
///
ENTRY       D04077                      Drug
NAME        Eterobarb (USAN/INN);
            Antilon (TN)
FORMULA     C16H20N2O5
EXACT_MASS  320.1372
MOL_WEIGHT  320.3404
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
EFFICACY    Anticonvulsant
COMMENT     Barbiturate derivative
INTERACTION  
DBLINKS     CAS: 27511-99-5
            PubChem: 47206033
            LigandBox: D04077
            NIKKAJI: J10.732H
ATOM        23
            1   C1z C    31.3597  -14.0405
            2   C8y C    32.5632  -13.3336
            3   C5x C    31.3597  -15.4426
            4   C5x C    30.1212  -13.3570
            5   C1b C    32.5574  -14.7358
            6   C8x C    33.7725  -14.0172
            7   C8x C    32.5457  -11.9314
            8   N1y N    30.1212  -16.1437
            9   O5x O    32.5515  -16.1437
            10  N1y N    28.9176  -14.0405
            11  O5x O    30.1212  -11.9431
            12  C1a C    33.9596  -14.7358
            13  C8x C    34.9761  -13.3103
            14  C8x C    33.7491  -11.2247
            15  C5x C    28.9176  -15.4426
            16  C8x C    35.0345  -11.9140
            17  O5x O    27.7083  -16.1380
            18  C1b C    30.1124  -17.5484
            19  O2a O    31.3028  -18.2249
            20  C1b C    27.6938  -13.3277
            21  O2a O    26.4745  -14.0253
            22  C1a C    25.2546  -13.3143
            23  C1a C    32.5115  -17.5160
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1
            19    8  18 1
            20   18  19 1
            21   10  20 1
            22   20  21 1
            23   21  22 1
            24   19  23 1
///
ENTRY       D04078                      Drug
NAME        Chondroitin sulfate sodium (JAN);
            Chondron (TN)
FORMULA     (C14H20NO14S. Na)n
REMARK      Therapeutic category: 1319 3991
            ATC code: M01AX25
            Chemical structure group: DG00762
            Product (DG00762): D04078<JP>
            Product (mixture): D04011<JP> D07632<JP> D07633<JP>
EFFICACY    Analgesic, Anti-inflammatory, Corneal protection
COMMENT     Component of Kashowadol (TN), Chondron napha (TN), Mucofadin (TN), Mucotear (TN)
DBLINKS     PubChem: 47206034
ATOM        33
            1   C1y C    17.7800  -20.7200
            2   C1y C    17.7800  -22.1200
            3   C1y C    18.9924  -22.8200
            4   C1y C    20.2049  -22.1200
            5   O2x O    20.2049  -20.7200
            6   C1y C    18.9924  -20.0200
            7   C1b C    18.9924  -18.6202
            8   O2a O    17.7632  -17.9103
            9   S4a S    17.7632  -16.5103
            10  O1d O    19.1632  -16.5103
            11  O1d O    17.7632  -15.1103 #-
            12  O1d O    16.3632  -16.5103
            13  O1a O    16.5676  -20.0200
            14  O1a O    16.5676  -22.8200
            15  O2a O    21.4360  -22.8310
            16  C1y C    22.6412  -22.1353
            17  C1y C    23.8235  -22.8181
            18  O2x O    25.0360  -22.1183
            19  C1x C    25.0362  -20.7183
            20  C1y C    23.8538  -20.0355
            21  C1y C    22.6413  -20.7353
            22  O1a O    21.3989  -20.0178
            23  O1a O    23.8538  -18.6201
            24  C6a C    23.8234  -24.2198
            25  N1b N    18.9924  -24.2198
            26  Z   *    29.2756  -18.0484
            27  Z   *    12.3621  -20.1696
            28  C5a C    17.7632  -24.9297
            29  C1a C    17.7632  -26.3297
            30  O5a O    16.5593  -24.2346
            31  O6a O    22.5934  -24.9300
            32  O6a O    25.0182  -24.9099
            33  Z   Na   19.6700  -15.1200 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    9  11 1
            12    9  12 2
            13    1  13 1 #Up
            14    2  14 1 #Up
            15    4  15 1 #Up
            16   16  15 1 #Up
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   21  22 1 #Down
            24   20  23 1 #Up
            25   17  24 1 #Down
            26    3  25 1 #Down
            27   19  26 1 #Down
            28   14  27 1
            29   25  28 1
            30   28  29 1
            31   28  30 2
            32   24  31 2
            33   24  32 1
BRACKET     1    14.0000  -28.0000   14.0000  -13.8600
            1    26.7400  -13.8600   26.7400  -28.0000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  28  29  30  31  32  33
  REPEAT    1 
///
ENTRY       D04079                      Drug
NAME        Ethacrynate sodium (USP)
FORMULA     C13H11Cl2O4. Na
EXACT_MASS  323.9932
MOL_WEIGHT  325.1198
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
REMARK      ATC code: C03CC01
            Chemical structure group: DG00274
            Product (DG00274): D00313<US> D04079<US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     Loop diuretic
            Aryloxyacetic acid derivative
            Component of Edecrin (TN)
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 6500-81-8
            PubChem: 47206035
            LigandBox: D04079
            NIKKAJI: J8.417D
ATOM        20
            1   C8y C    33.3355  -14.6714
            2   C8y C    32.1238  -13.9723
            3   C5a C    34.5530  -13.9723
            4   C8x C    33.3355  -16.0694
            5   C8y C    30.9064  -14.6714
            6   X   Cl   32.1297  -12.5743
            7   C2c C    35.7645  -14.6714
            8   O5a O    34.5530  -12.5743
            9   C8x C    32.1238  -16.7742
            10  C8y C    30.9064  -16.0694
            11  X   Cl   29.6948  -13.9723
            12  C1b C    36.9703  -13.9783
            13  C2a C    35.7645  -16.0751
            14  O2a O    29.6948  -16.7742
            15  C1a C    38.1819  -14.6773
            16  C1b C    28.4833  -16.0751
            17  C6a C    27.2775  -16.7801
            18  O6a O    26.0600  -16.0751 #-
            19  O6a O    27.2775  -18.1781
            20  Z   Na   24.0799  -16.0299 #+
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    9  10 1
///
ENTRY       D04080                      Drug
NAME        Ethamivan (USAN/INN);
            Vandid (TN)
FORMULA     C12H17NO3
EXACT_MASS  223.1208
MOL_WEIGHT  223.2683
REMARK      ATC code: R07AB04
EFFICACY    Respiratory stimulant, Stimulant (central)
DBLINKS     CAS: 304-84-7
            PubChem: 47206036
            PDB-CCD: 2DL
            LigandBox: D04080
            NIKKAJI: J5.492E
ATOM        16
            1   C8x C    18.6200  -17.6400
            2   C8y C    18.6200  -16.2400
            3   C8x C    17.4300  -15.5400
            4   C8y C    16.2400  -16.2400
            5   C8y C    16.2400  -17.6400
            6   C8x C    17.4300  -18.3400
            7   C5a C    19.8100  -15.5400
            8   N1c N    21.0000  -16.2400
            9   C1b C    22.2600  -15.5400
            10  C1a C    23.4500  -16.2400
            11  O1a O    14.9800  -18.3400
            12  O2a O    14.9800  -15.5400
            13  O5a O    19.8100  -14.0700
            14  C1b C    21.0000  -17.5700
            15  C1a C    22.1900  -18.2700
            16  C1a C    13.7900  -16.2400
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  11 1
            12    4  12 1
            13    7  13 2
            14    8  14 1
            15   14  15 1
            16   12  16 1
///
ENTRY       D04081            Mixture   Drug
NAME        Tropicamide and phenylephrine hydrochloride;
            Sandol P (TN)
COMPONENT   Tropicamide [DR:D00397], Phenylephrine hydrochloride [DR:D00511]
REMARK      Therapeutic category: 1319
            ATC code: S01FA56 S01GA55
            Product: D04081<JP>
EFFICACY    Mydriatic
INTERACTION  
DBLINKS     PubChem: 17398022
///
ENTRY       D04082                      Drug
NAME        Ethiodized oil (USP);
            Ethiodol (TN);
            Lipiodol (TN)
REMARK      Product: D04082<US>
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 8008-53-5
            PubChem: 47206037
///
ENTRY       D04083                      Drug
NAME        Ethiodized oil I 131 (USAN);
            Ethiodized oil (131I) (INN);
            Ethiodol-131 (TN)
EFFICACY    Antineoplastic, Radioactive agent
DBLINKS     PubChem: 47206038
///
ENTRY       D04084            Mixture   Drug
NAME        Chondroitin sulfate sodium and naphazoline hydrochloride;
            Chondron napha (TN)
COMPONENT   Chondroitin sulfate sodium [DR:D04078], Naphazoline hydrochloride [DR:D00743]
REMARK      ATC code: S01GA51
EFFICACY    Vasoconstrictor (ophthalmic)
DBLINKS     PubChem: 17398023
///
ENTRY       D04085                      Drug
NAME        Ethonam nitrate (USAN)
FORMULA     C16H18N2O2. HNO3
EXACT_MASS  333.1325
MOL_WEIGHT  333.3392
EFFICACY    Antifungal
DBLINKS     CAS: 15037-55-5
            PubChem: 47206039
            LigandBox: D04085
            NIKKAJI: J243.835F
ATOM        24
            1   C8x C    24.6376  -16.7263
            2   C8x C    24.6376  -18.1260
            3   C8x C    25.8497  -18.8258
            4   C8y C    27.0619  -18.1260
            5   C8y C    27.0619  -16.7263
            6   C8x C    25.8497  -16.0265
            7   C1x C    28.2740  -18.8258
            8   C1x C    29.4861  -18.1260
            9   C1x C    29.4861  -16.7263
            10  C1y C    28.2740  -16.0265
            11  N4y N    28.2740  -14.6268
            12  C8y C    29.4081  -13.8028
            13  C8x C    28.9749  -12.4696
            14  N5x N    27.5731  -12.4696
            15  C8x C    27.1399  -13.8028
            16  C7a C    30.6205  -14.5028
            17  O7a O    31.8330  -13.8028
            18  O6a O    30.6203  -15.8897
            19  C1b C    33.0525  -14.5070
            20  C1a C    34.2628  -13.8083
            21  N2b N    36.8027  -17.4904 #+
            22  O3a O    36.8027  -16.0912
            23  O1b O    35.5434  -18.1900
            24  O3a O    37.9921  -18.1900 #-
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 1
            22   19  20 1
            23   21  22 2
            24   21  23 1
            25   21  24 1
///
ENTRY       D04086                      Drug
NAME        Ethoxazene hydrochloride (USAN);
            Serenium (TN)
FORMULA     C14H16N4O. HCl
EXACT_MASS  292.1091
MOL_WEIGHT  292.764
EFFICACY    Analgesic
DBLINKS     CAS: 2313-87-3
            PubChem: 47206040
            LigandBox: D04086
            NIKKAJI: J237.271A
ATOM        20
            1   C8y C    16.5900  -18.9000
            2   C8y C    16.5900  -17.5000
            3   C8x C    15.4000  -16.8000
            4   C8x C    14.1400  -17.5000
            5   C8y C    14.1400  -18.9000
            6   C8x C    15.4000  -19.6000
            7   N1a N    12.9500  -19.6000
            8   N2b N    17.7800  -16.8000
            9   N1a N    17.8053  -19.5951
            10  N2b N    18.9981  -17.4901
            11  C8y C    20.1795  -16.7950
            12  C8x C    21.3849  -17.4780
            13  C8x C    22.5916  -16.7682
            14  C8y C    22.5803  -15.3682
            15  C8x C    21.3749  -14.6853
            16  C8x C    20.1682  -15.3951
            17  O2a O    23.7945  -14.6537
            18  C1b C    25.0066  -15.3400
            19  C1a C    26.2050  -14.6345
            20  X   Cl   25.2000  -18.7600
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     1   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
///
ENTRY       D04087                      Drug
NAME        Ethybenztropine (USAN);
            Etybenzatropine (INN);
            Panolid (TN)
FORMULA     C22H27NO
EXACT_MASS  321.2093
MOL_WEIGHT  321.4559
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AC30
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Atropine [CPD:C01479] derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 524-83-4
            PubChem: 47206041
            LigandBox: D04087
            NIKKAJI: J59.381H
ATOM        24
            1   C1x C    11.5738  -12.2308
            2   C1x C    11.9019  -11.0591
            3   C1y C    12.7455  -11.9496
            4   C1y C    13.0736  -10.7779
            5   N1y N    11.8082   -9.4656
            6   C1x C    14.6202  -11.9496
            7   C1x C    14.3390  -10.7779
            8   C1y C    15.6513  -12.5120
            9   O2a O    16.7293  -13.4025
            10  C1c C    17.9479  -13.4025
            11  C8y C    18.5572  -12.3245
            12  C8y C    18.5572  -14.5273
            13  C1b C    11.0591   -8.2814
            14  C1a C     9.6591   -8.2814
            15  C8x C    19.9500  -12.3117
            16  C8x C    20.6388  -11.0929
            17  C8x C    19.9277   -9.8870
            18  C8x C    18.5350   -9.8997
            19  C8x C    17.8461  -11.1185
            20  C8x C    17.8078  -15.7471
            21  C8x C    18.4744  -16.9782
            22  C8x C    19.8739  -17.0164
            23  C8x C    20.6233  -15.7967
            24  C8x C    19.9567  -14.5656
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12    4   5 1
            13    7   8 1
            14    5  13 1
            15   13  14 1
            16   11  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   11  19 1
            22   12  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   12  24 1
///
ENTRY       D04088                      Drug
NAME        Ethyl chloride (USP)
FORMULA     C2H5Cl
EXACT_MASS  64.008
MOL_WEIGHT  64.5141
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Same as: C18248
            ATC code: N01BX01
EFFICACY    Anesthetic (topical)
INTERACTION  
DBLINKS     CAS: 75-00-3
            PubChem: 47206042
            ChEBI: 47554
            LigandBox: D04088
            NIKKAJI: J2.386H
ATOM        3
            1   C1a C    20.1600  -14.0000
            2   C1b C    18.9700  -13.3000
            3   X   Cl   17.7100  -14.0000
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D04089                      Drug
NAME        Ethyl dibunate (USAN/INN);
            Neodyne (TN)
FORMULA     C20H28O3S
EXACT_MASS  348.1759
MOL_WEIGHT  348.4995
REMARK      ATC code: R05DB16
            Chemical structure group: DG01089
EFFICACY    Antitussive
DBLINKS     CAS: 5560-69-0
            PubChem: 47206043
            LigandBox: D04089
            NIKKAJI: J7.993F
ATOM        24
            1   C8x C    16.1700  -21.5600
            2   C8y C    16.1700  -22.9600
            3   C8x C    17.3824  -23.6600
            4   C8y C    18.5949  -22.9600
            5   C8y C    18.5949  -21.5600
            6   C8x C    17.3824  -20.8600
            7   C8x C    19.8073  -23.6600
            8   C8y C    21.0197  -22.9600
            9   C8x C    21.0197  -21.5600
            10  C8y C    19.8073  -20.8600
            11  S4a S    19.8073  -19.4600
            12  O2a O    19.8073  -18.0600
            13  O3c O    21.2100  -19.4600
            14  O3c O    18.4100  -19.4600
            15  C1b C    21.0218  -17.3588
            16  C1a C    22.2183  -18.0498
            17  C1d C    14.9576  -23.6600
            18  C1d C    22.2173  -23.6515
            19  C1a C    23.4297  -24.3515
            20  C1a C    21.5071  -24.8821
            21  C1a C    22.9065  -22.4573
            22  C1a C    13.7451  -24.3600
            23  C1a C    14.2634  -22.4573
            24  C1a C    15.6630  -24.8821
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   12  15 1
            17   15  16 1
            18    2  17 1
            19    8  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   17  22 1
            24   17  23 1
            25   17  24 1
///
ENTRY       D04090                      Drug
NAME        Ethyl oleate (NF)
FORMULA     C20H38O2
EXACT_MASS  310.2872
MOL_WEIGHT  310.5145
EFFICACY    Pharmaceutic aid (vehicle)
INTERACTION  
DBLINKS     CAS: 111-62-6
            PubChem: 47206044
            ChEBI: 84940
            LigandBox: D04090
            NIKKAJI: J10.107I
ATOM        22
            1   C1b C    29.4700  -20.3000
            2   C1b C    28.2800  -19.6000
            3   C1b C    27.0200  -20.3000
            4   C7a C    25.8300  -19.6000
            5   O7a O    24.6400  -20.3000
            6   C1b C    23.3800  -19.6000
            7   C1a C    22.1900  -20.3000
            8   O6a O    25.8300  -18.2000
            9   C1b C    30.6824  -19.6000
            10  C1b C    31.8949  -20.3000
            11  C1b C    33.1073  -19.6000
            12  C1b C    34.3197  -20.3000
            13  C2b C    35.5322  -19.6000
            14  C2b C    36.9322  -19.6000
            15  C1b C    38.1724  -20.3000
            16  C1b C    39.3849  -19.6000
            17  C1b C    40.5973  -20.3000
            18  C1b C    41.8097  -19.6000
            19  C1b C    43.0222  -20.3000
            20  C1b C    44.2346  -19.6000
            21  C1b C    45.4470  -20.3000
            22  C1a C    46.6595  -19.6000
BOND        21
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     4   8 2
            6     1   2 1
            7     2   3 1
            8     1   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       D04091                      Drug
NAME        Ethylcellulose (JP18/NF);
            Ethocel (TN)
EFFICACY    Pharmaceutic aid (tablet binder)
DBLINKS     CAS: 9004-57-3
            PubChem: 47206045
            NIKKAJI: J392.814D
///
ENTRY       D04092                      Drug
NAME        Etryptamine acetate (USAN)
FORMULA     C12H16N2. C2H4O2
EXACT_MASS  248.1525
MOL_WEIGHT  248.3208
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
EFFICACY    Stimulant (central), Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 118-68-3
            PubChem: 17398024
            LigandBox: D04092
            NIKKAJI: J300.492I
ATOM        18
            1   C8y C    26.7946  -14.0443
            2   C8y C    28.1277  -14.5354
            3   C8y C    26.7946  -12.6410
            4   C8x C    25.6018  -14.7459
            5   C8x C    28.9697  -13.4128
            6   N4x N    28.1979  -12.2200
            7   C8x C    25.6018  -11.9394
            8   C8x C    24.4090  -14.0443
            9   C8x C    24.4090  -12.6410
            10  C1b C    28.1277  -15.9354
            11  C1c C    29.3600  -16.6467
            12  C1b C    30.5440  -15.9627
            13  C1a C    31.7373  -16.6515
            14  N1a N    29.3606  -18.0597
            15  C6a C    34.4483  -13.4884
            16  O6a O    35.6635  -14.1900
            17  C1a C    33.2331  -14.1900
            18  O6a O    34.4483  -12.0851
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     5   6 1
            10    8   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 1
            16   15  16 1
            17   15  17 1
            18   15  18 2
///
ENTRY       D04093                      Drug
NAME        Ethynerone (USAN/INN)
FORMULA     C20H23ClO2
EXACT_MASS  330.1387
MOL_WEIGHT  330.8484
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 3124-93-4
            PubChem: 47206046
            LigandBox: D04093
            NIKKAJI: J7.682A
ATOM        23
            1   C1x C    26.7400  -29.4700
            2   C5x C    26.7400  -30.8700
            3   C2x C    27.9524  -31.5700
            4   C2y C    29.1649  -30.8700
            5   C2y C    29.1649  -29.4700
            6   C1x C    27.9524  -28.7700
            7   C1x C    30.3773  -31.5700
            8   C1x C    31.5897  -30.8700
            9   C1y C    31.5897  -29.4700
            10  C2y C    30.3773  -28.7700
            11  C1y C    32.8022  -28.7700
            12  C1z C    32.8022  -27.3700
            13  C1x C    31.5897  -26.6700
            14  C1x C    30.3773  -27.3700
            15  C1x C    35.2270  -28.7700
            16  C1x C    35.2270  -27.3700
            17  C1z C    34.0146  -26.6700
            18  O1a O    34.0146  -25.2700
            19  C1a C    32.8022  -25.9700
            20  C3b C    35.2270  -25.9700
            21  C3b C    36.4395  -25.2700
            22  X   Cl   37.6519  -24.5700
            23  O5x O    25.5276  -31.5700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Down
            24   20  21 3
            25   21  22 1
            26    2  23 2
///
ENTRY       D04094                      Drug
NAME        Etibendazole (USAN/INN)
FORMULA     C18H16FN3O4
EXACT_MASS  357.1125
MOL_WEIGHT  357.3357
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 64420-40-2
            PubChem: 47206047
            LigandBox: D04094
            NIKKAJI: J395.133B
ATOM        26
            1   C1x C    15.3300  -18.6900
            2   C1x C    16.8000  -18.6900
            3   O2x O    17.2200  -17.3600
            4   C1z C    16.0300  -16.5200
            5   O2x O    14.9100  -17.3600
            6   C8y C    17.2900  -15.8200
            7   C8x C    17.2900  -14.4200
            8   C8x C    14.7700  -14.4200
            9   C8y C    14.7700  -15.8200
            10  C8x C    13.5800  -13.7200
            11  C8y C    12.3900  -14.4200
            12  C8x C    12.3900  -15.8200
            13  C8x C    13.5800  -16.5200
            14  C8x C    18.4800  -16.5200
            15  C8y C    19.7400  -15.8200
            16  C8y C    19.7400  -14.4200
            17  C8x C    18.4800  -13.7200
            18  N5x N    21.0700  -16.2400
            19  C8y C    21.9100  -15.1200
            20  N4x N    21.0700  -14.0000
            21  N1b N    23.3100  -15.1200
            22  C7a C    24.0100  -16.3100
            23  O7a O    25.4100  -16.3100
            24  O6a O    23.3100  -17.5000
            25  C1a C    26.1100  -17.5000
            26  X   F    11.1300  -13.7200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     8   9 1
            9     4   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 2
            20   15  18 1
            21   18  19 2
            22   19  20 1
            23   16  20 1
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   11  26 1
///
ENTRY       D04095                      Drug
NAME        Etidocaine (USAN/INN)
FORMULA     C17H28N2O
EXACT_MASS  276.2202
MOL_WEIGHT  276.417
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Same as: C07530
            ATC code: N01BB07
            Chemical structure group: DG00804
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
INTERACTION  
DBLINKS     CAS: 36637-18-0
            PubChem: 47206048
            ChEBI: 4904
            LigandBox: D04095
            NIKKAJI: J369.232I
ATOM        20
            1   C8y C    28.2027  -15.3185
            2   N1b N    29.4372  -16.0323
            3   C8y C    26.9742  -16.0381
            4   C8y C    28.2027  -13.8969
            5   C5a C    30.6658  -15.3126
            6   C8x C    25.7455  -15.3185
            7   C1a C    26.9800  -17.4539
            8   C8x C    26.9742  -13.1889
            9   C1a C    29.4255  -13.1889
            10  C1c C    31.8945  -16.0323
            11  O5a O    30.6542  -14.2362
            12  C8x C    25.7455  -13.8969
            13  N1c N    33.1290  -15.3126
            14  C1b C    31.8885  -17.4248
            15  C1b C    34.3635  -16.0323
            16  C1b C    33.1290  -13.8969
            17  C1a C    33.0939  -18.1209
            18  C1b C    35.5803  -15.3126
            19  C1a C    34.3635  -13.1831
            20  C1a C    36.7972  -15.9972
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20    8  12 1
///
ENTRY       D04096                      Drug
NAME        Etifenin (USAN)
FORMULA     C16H22N2O5
EXACT_MASS  322.1529
MOL_WEIGHT  322.3563
EFFICACY    Diagnostic aid
COMMENT     Methyliminodiacetic acid derivative
DBLINKS     CAS: 63245-28-3
            PubChem: 47206049
            LigandBox: D04096
            NIKKAJI: J19.445J
ATOM        23
            1   C8x C    10.9200  -20.7900
            2   C8x C    10.9200  -22.1900
            3   C8x C    12.1324  -22.8900
            4   C8y C    13.3449  -22.1900
            5   C8y C    13.3449  -20.7900
            6   C8y C    12.1324  -20.0900
            7   N1b N    14.5760  -20.0790
            8   C5a C    15.7812  -20.7747
            9   C1b C    16.9635  -20.0919
            10  O5a O    15.7816  -22.1896
            11  N1c N    18.1575  -20.7812
            12  C1b C    19.3454  -20.0952
            13  C6a C    19.3454  -18.6952
            14  O6a O    20.5408  -18.0048
            15  O6a O    18.1117  -17.9829
            16  C1b C    18.1577  -22.1897
            17  C6a C    19.3494  -22.8778
            18  O6a O    20.5345  -22.1935
            19  O6a O    19.3497  -24.2897
            20  C1b C    14.5760  -22.9010
            21  C1a C    14.5760  -24.3010
            22  C1b C    12.1324  -18.6902
            23  C1a C    10.9032  -17.9803
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20    4  20 1
            21   20  21 1
            22    6  22 1
            23   22  23 1
///
ENTRY       D04097                      Drug
NAME        Etilevodopa (USAN/INN)
FORMULA     C11H15NO4
EXACT_MASS  225.1001
MOL_WEIGHT  225.2411
EFFICACY    Antiparkinsonian
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
DBLINKS     CAS: 37178-37-3
            PubChem: 47206050
            LigandBox: D04097
            NIKKAJI: J503.379I
ATOM        16
            1   C8y C    14.4900  -16.1700
            2   C8y C    14.4900  -17.5700
            3   C8x C    15.6800  -18.2700
            4   C8x C    16.8700  -17.5700
            5   C8y C    16.8700  -16.1700
            6   C8x C    15.6800  -15.4700
            7   O1a O    13.2300  -15.4700
            8   C1b C    18.1300  -15.4000
            9   O1a O    13.2300  -18.2700
            10  C1c C    19.3200  -16.1000
            11  C7a C    20.5100  -15.4700
            12  O7a O    21.7000  -16.1700
            13  O6a O    20.5100  -14.0700
            14  N1a N    19.3200  -17.5700
            15  C1b C    22.8900  -15.4700
            16  C1a C    24.0800  -16.1700
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     2   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1 #Up
            15   12  15 1
            16   15  16 1
///
ENTRY       D04098                      Drug
NAME        Etintidine hydrochloride (USAN)
FORMULA     C12H16N6S. HCl
EXACT_MASS  312.0924
MOL_WEIGHT  312.8216
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 71807-56-2
            PubChem: 47206051
            LigandBox: D04098
            NIKKAJI: J299.412G
ATOM        20
            1   C8y C    25.1582  -16.0686
            2   C8y C    23.8345  -16.4891
            3   N5x N    25.1648  -14.6605
            4   C1b C    26.3748  -16.7648
            5   N4x N    23.0138  -15.3604
            6   C1a C    23.3926  -17.8184
            7   C8x C    23.8349  -14.2244
            8   S2a S    27.5857  -16.0686
            9   C1b C    28.7964  -16.7648
            10  C1b C    30.0071  -16.0686
            11  N1b N    31.2178  -16.7648
            12  C2c C    32.4345  -16.0686
            13  N2b N    32.4345  -14.6650
            14  N1b N    33.6452  -16.7648
            15  C3b C    33.6452  -13.9688
            16  C1b C    34.8561  -16.0686
            17  N3a N    34.8710  -13.2739
            18  C3b C    36.0743  -16.7747
            19  C3a C    37.2863  -17.4745
            20  X   Cl   39.6796  -15.3946
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16    5   7 1
            17   15  17 3
            18   16  18 1
            19   18  19 3
///
ENTRY       D04099            Mixture   Drug
NAME        Erythromycin lactobionate and colistin sodium methanesulfonate;
            Ecolicin (TN)
COMPONENT   Erythromycin lactobionate [DR:D02009], Colistin sodium methanesulfonate [DR:D02049]
REMARK      Therapeutic category: 1319
            Product: D04099<JP>
EFFICACY    Antibacterial (ophthalmic)
DBLINKS     PubChem: 17398025
///
ENTRY       D04100                      Drug
NAME        Etiprednol dicloacetate (USAN/INN)
FORMULA     C24H30Cl2O6
EXACT_MASS  484.1419
MOL_WEIGHT  485.3974
EFFICACY    Anti-inflammatory
COMMENT     Corticosteroid
DBLINKS     CAS: 199331-40-3
            PubChem: 47206052
            LigandBox: D04100
ATOM        32
            1   C1z C    23.2743  -16.1948
            2   C1z C    22.0875  -16.8549
            3   C1x C    24.4495  -16.8900
            4   C7a C    23.2277  -14.6687
            5   O7a O    24.4670  -15.4864
            6   C1y C    22.1108  -18.2698
            7   C1x C    20.9004  -16.1714
            8   C1a C    22.0758  -15.4632
            9   C1x C    24.4318  -18.2583
            10  O7a O    22.0407  -13.9547
            11  O6a O    24.4379  -13.9898
            12  C7a C    25.8471  -15.4864
            13  C1y C    20.8770  -18.8963
            14  C1y C    19.6655  -16.8315
            15  C1b C    20.8363  -14.6453
            16  C1c C    26.5319  -14.2936
            17  O6a O    26.5436  -16.6851
            18  C1y C    19.7005  -18.2056
            19  C1x C    20.8770  -20.2588
            20  O1a O    18.5255  -16.1597
            21  C1a C    19.6305  -13.9489
            22  X   Cl   27.9119  -14.2936
            23  C1z C    18.5138  -18.8846
            24  C1x C    19.6888  -20.9365
            25  C2y C    18.5079  -20.2529
            26  C2x C    17.3328  -18.1996
            27  C1a C    18.5021  -17.5161
            28  C2x C    17.3328  -20.9306
            29  C2x C    16.1573  -18.8846
            30  C5x C    16.1573  -20.2529
            31  O5x O    14.9706  -20.9247
            32  X   Cl   25.8241  -13.0710
BOND        35
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Up
            5     3   9 1
            6     4  10 1
            7     4  11 2
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   10  15 1
            12   12  16 1
            13   12  17 2
            14   13  18 1
            15   13  19 1
            16   14  20 1 #Up
            17   15  21 1
            18   16  22 1
            19   18  23 1
            20   19  24 1
            21   23  25 1
            22   23  26 1
            23   23  27 1 #Up
            24   25  28 2
            25   26  29 2
            26   28  30 1
            27   30  31 2
            28    6   9 1
            29   14  18 1
            30   24  25 1
            31   29  30 1
            32    1   2 1
            33    1   3 1
            34    1   4 1 #Up
            35   16  32 1
///
ENTRY       D04101                      Drug
NAME        Etocrylene (USAN);
            Etocrilene (INN)
FORMULA     C18H15NO2
EXACT_MASS  277.1103
MOL_WEIGHT  277.3172
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 5232-99-5
            PubChem: 47206053
            LigandBox: D04101
            NIKKAJI: J8.822F
ATOM        21
            1   C8x C     7.9100  -18.3400
            2   C8x C     7.9100  -19.7400
            3   C8x C     9.1224  -20.4400
            4   C8x C    10.3349  -19.7400
            5   C8y C    10.3349  -18.3400
            6   C8x C     9.1224  -17.6400
            7   C8x C    12.7597  -19.7400
            8   C8y C    12.7597  -18.3400
            9   C2c C    11.5473  -17.6400
            10  C8x C    13.9722  -20.4400
            11  C8x C    15.1846  -19.7400
            12  C8x C    15.1846  -18.3400
            13  C8x C    13.9722  -17.6400
            14  C2c C    11.5473  -16.2400
            15  C7a C    12.7618  -15.5388
            16  C3b C    10.3369  -15.5412
            17  O7a O    13.9583  -16.2298
            18  O6a O    12.7618  -14.1402
            19  N3a N     9.1245  -14.8412
            20  C1b C    15.1451  -15.5446
            21  C1a C    16.3366  -16.2328
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   15  18 2
            20   16  19 3
            21   17  20 1
            22   20  21 1
///
ENTRY       D04102                      Drug
NAME        Etofenamate (USAN/INN)
FORMULA     C18H18F3NO4
EXACT_MASS  369.1188
MOL_WEIGHT  369.335
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      ATC code: M02AA06
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Fenamic acid derivative
            nonsteroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 30544-47-9
            PubChem: 47206054
            LigandBox: D04102
            NIKKAJI: J20.314I
ATOM        26
            1   C8x C    18.0935  -15.9862
            2   C8x C    18.0935  -17.3873
            3   C8x C    19.3097  -18.0878
            4   C8x C    20.5189  -17.3873
            5   C8y C    20.5189  -15.9862
            6   C8y C    19.3097  -15.2857
            7   N1b N    21.7327  -15.2866
            8   C8y C    22.9454  -15.9879
            9   C8x C    22.9390  -17.3871
            10  C8y C    24.1517  -18.0884
            11  C8x C    25.3655  -17.3888
            12  C8x C    25.3665  -15.9878
            13  C8x C    24.1537  -15.2864
            14  C1d C    24.1433  -19.4888
            15  X   F    25.5443  -19.4888
            16  X   F    22.7423  -19.4816
            17  C7a C    19.3114  -13.8847
            18  O7a O    20.5257  -13.1857
            19  O6a O    18.0991  -13.1827
            20  X   F    24.1362  -20.8898
            21  C1b C    21.7305  -13.8847
            22  C1b C    22.9405  -13.1842
            23  O2a O    24.1505  -13.8847
            24  C1b C    25.3604  -13.1842
            25  C1b C    26.5480  -13.8677
            26  O1a O    27.7492  -13.1718
BOND        27
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  13 2
            5    13   8 1
            6    10  14 1
            7     5   7 1
            8    14  15 1
            9     1   2 2
            10   14  16 1
            11    7   8 1
            12    6  17 1
            13    2   3 1
            14   17  18 1
            15    3   4 2
            16   17  19 2
            17    4   5 1
            18   14  20 1
            19   18  21 1
            20    5   6 2
            21   21  22 1
            22    6   1 1
            23   22  23 1
            24    8   9 2
            25   23  24 1
            26   24  25 1
            27   25  26 1
///
ENTRY       D04103                      Drug
NAME        Etoformin hydrochloride (USAN)
FORMULA     C8H19N5. HCl
EXACT_MASS  221.1407
MOL_WEIGHT  221.7309
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
EFFICACY    Antidiabetic
COMMENT     Biganides
INTERACTION  
DBLINKS     CAS: 53597-26-5
            PubChem: 47206055
            LigandBox: D04103
            NIKKAJI: J244.891B
ATOM        14
            1   C1a C    21.4900  -14.7700
            2   C1b C    20.3000  -15.4700
            3   C1b C    19.1100  -14.7700
            4   C1b C    17.9200  -15.4700
            5   N1b N    16.6600  -14.7700
            6   C2c C    15.4700  -15.4700
            7   N1b N    14.2800  -14.7700
            8   C2c C    13.0200  -15.4700
            9   N1a N    11.8300  -14.7700
            10  N2b N    15.4700  -16.8700
            11  N2a N    13.0200  -16.8700
            12  C1b C    16.7300  -17.5700
            13  C1a C    17.9200  -16.8700
            14  X   Cl   23.3100  -17.3600
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     6  10 2
            10    8  11 2
            11   10  12 1
            12   12  13 1
///
ENTRY       D04104                      Drug
NAME        Etonogestrel (USAN/INN);
            Implanon (TN);
            Nexplanon (TN)
FORMULA     C22H28O2
EXACT_MASS  324.2089
MOL_WEIGHT  324.4565
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03AC08
            Product: D04104<US>
            Product (mixture): D11655<US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 54048-10-1
            PubChem: 47206056
            ChEBI: 50777
            LigandBox: D04104
            NIKKAJI: J76.212A
ATOM        24
            1   C1y C    20.6893  -17.8182
            2   C1y C    21.8970  -17.1214
            3   C1y C    19.5278  -17.1214
            4   C1x C    20.6893  -19.1654
            5   C1z C    21.8970  -15.7740
            6   C1x C    24.2663  -17.1214
            7   C1y C    18.3200  -17.8182
            8   C2y C    19.5278  -15.7740
            9   C1x C    19.5278  -19.8623
            10  C1z C    23.1049  -15.1237
            11  C1x C    20.7357  -15.0772
            12  C1b C    21.8970  -14.3575
            13  C1x C    24.2663  -15.8205
            14  C2y C    18.3200  -19.1654
            15  C1x C    17.1585  -17.1214
            16  C3b C    24.2200  -14.3340
            17  O1a O    23.1049  -13.5899
            18  C2x C    17.1585  -19.8623
            19  C1x C    15.9507  -17.8182
            20  C3a C    25.3349  -13.5441
            21  C5x C    15.9507  -19.1654
            22  O5x O    14.7892  -19.8623
            23  C1a C    20.7067  -13.6345
            24  C2a C    18.3068  -15.0690
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Down
            16   10  17 1 #Up
            17   14  18 2
            18   15  19 1
            19   16  20 3
            20   18  21 1
            21   21  22 2
            22    8  11 1
            23    9  14 1
            24   10  13 1
            25   19  21 1
            26   12  23 1
            27    8  24 2
///
ENTRY       D04105                      Drug
NAME        Etoperidone hydrochloride (USAN);
            Etonin (TN)
FORMULA     C19H28ClN5O. HCl
EXACT_MASS  413.1749
MOL_WEIGHT  414.3725
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
REMARK      ATC code: N06AB09
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 57775-22-1
            PubChem: 47206057
            LigandBox: D04105
            NIKKAJI: J300.172E
ATOM        27
            1   X   Cl   19.3200  -15.8200
            2   C8x C     3.9900  -12.2500
            3   C8x C     3.9900  -13.6500
            4   C8y C     5.1800  -14.3500
            5   C8x C     6.4400  -13.6500
            6   C8y C     6.4400  -12.2500
            7   C8x C     5.1800  -11.5500
            8   X   Cl    5.1800  -15.7500
            9   N1y N     7.6300  -11.5500
            10  C1x C     8.8200  -12.2500
            11  C1x C    10.0800  -11.5500
            12  N1y N    10.0800  -10.1500
            13  C1x C     8.8900   -9.4500
            14  C1x C     7.6300  -10.1500
            15  C1b C    11.2700   -9.4500
            16  C1b C    12.4600  -10.1500
            17  C1b C    13.6500   -9.4500
            18  N4y N    14.8400  -10.1500
            19  C8y C    15.2600  -11.4800
            20  N4y N    16.6600  -11.4800
            21  C8y C    17.1500  -10.1500
            22  N5x N    16.0300   -9.3100
            23  O5x O    14.4200  -12.6000
            24  C1b C    18.3400   -9.4500
            25  C1a C    19.5300  -10.1500
            26  C1b C    17.4608  -12.6284
            27  C1a C    18.8608  -12.6284
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     4   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   18  22 1
            24   19  23 2
            25   24  25 1
            26   24  21 1
            27   20  26 1
            28   26  27 1
///
ENTRY       D04106            Mixture   Drug
NAME        Chloramphenicol and colistin sodium methanesulfonate (JP18);
            Colimy C (TN)
COMPONENT   Chloramphenicol [DR:D00104], Colistin sodium methanesulfonate [DR:D02049]
REMARK      Therapeutic category: 1319
            Product: D04106<JP>
EFFICACY    Antibiotic (ophthalmic)
DBLINKS     PubChem: 17398026
///
ENTRY       D04107                      Drug
NAME        Etoposide phosphate (USAN);
            Etopophos (TN)
FORMULA     C29H33O16P
EXACT_MASS  668.1506
MOL_WEIGHT  668.5365
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01CB01
            Chemical structure group: DG00693
            Product (DG00693): D00125<JP/US> D04107<US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
  DISEASE   Testicular tumors [DS:H00023]
            Small cell lung cancer [DS:H00013]
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 117091-64-2
            PubChem: 47206058
            LigandBox: D04107
ATOM        46
            1   C8y C    27.7376  -18.0842
            2   C8y C    27.7376  -19.4861
            3   C8x C    28.9516  -20.1870
            4   C8y C    30.1657  -19.4861
            5   C8y C    30.1657  -18.0842
            6   C8x C    28.9516  -17.3833
            7   C1y C    31.3797  -20.1870
            8   C1y C    32.5937  -19.4861
            9   C1y C    32.5937  -18.0842
            10  C1y C    31.3797  -17.3833
            11  O2x O    26.4042  -17.6511
            12  C1x C    25.5803  -18.7851
            13  O2x O    26.4042  -19.9193
            14  C7x C    33.9269  -19.9193
            15  O7x O    34.7510  -18.7851
            16  C1x C    33.9269  -17.6511
            17  O6a O    34.3542  -21.2348
            18  C8y C    31.3797  -21.5888
            19  C8x C    30.1677  -22.2886
            20  C8y C    30.1677  -23.6904
            21  C8y C    31.3817  -24.3914
            22  C8y C    32.5937  -23.6916
            23  C8x C    32.5937  -22.2898
            24  O2a O    28.9706  -24.3818
            25  O2a O    33.7929  -24.3841
            26  C1a C    34.9828  -23.6971
            27  C1a C    27.7827  -23.6960
            28  O2b O    31.3817  -25.7944
            29  O2a O    31.3797  -15.9814
            30  C1y C    30.1677  -15.2817
            31  C1y C    30.1677  -13.8788
            32  C1y C    28.9536  -13.1779
            33  C1y C    27.7396  -13.8788
            34  C1y C    27.7396  -15.2817
            35  O2x O    28.9537  -15.9826
            36  O2x O    26.5255  -13.1779
            37  C1y C    25.3114  -13.8788
            38  O2x O    25.3114  -15.2817
            39  C1x C    26.5255  -15.9826
            40  O1a O    28.9536  -11.7760
            41  C1a C    24.0771  -13.1660
            42  O1a O    31.3990  -13.1677
            43  P1b P    32.5725  -26.4816
            44  O1c O    33.7854  -27.1819
            45  O1c O    33.2751  -25.2645
            46  O1c O    31.8749  -27.6900
BOND        52
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Down
            47   37  41 1 #Up
            48   31  42 1 #Up
            49   28  43 1
            50   43  44 1
            51   43  45 2
            52   43  46 1
///
ENTRY       D04108                      Drug
NAME        Etoprine (USAN)
FORMULA     C12H12Cl2N4
EXACT_MASS  282.0439
MOL_WEIGHT  283.1565
EFFICACY    Antineoplastic
DBLINKS     CAS: 18588-57-3
            PubChem: 47206059
            LigandBox: D04108
            NIKKAJI: J9.999F
ATOM        18
            1   C8y C     6.5100  -18.6900
            2   C8y C     6.5100  -20.0900
            3   C8x C     7.7224  -20.7900
            4   C8x C     8.9349  -20.0900
            5   C8y C     8.9349  -18.6900
            6   C8x C     7.7224  -17.9900
            7   C8y C    10.1660  -17.9790
            8   C8y C    11.3712  -18.6747
            9   N5x N    12.5835  -17.9746
            10  C8y C    12.5835  -16.5746
            11  N5x N    11.3783  -15.8789
            12  C8y C    10.1659  -16.5790
            13  X   Cl    5.2976  -17.9900
            14  X   Cl    5.2976  -20.7900
            15  C1b C    11.3716  -20.0896
            16  C1a C    12.5605  -20.7759
            17  N1a N     8.9464  -15.8749
            18  N1a N    13.8014  -15.8712
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15    2  14 1
            16    8  15 1
            17   15  16 1
            18   12  17 1
            19   10  18 1
///
ENTRY       D04109            Mixture   Drug
NAME        Glucose and inorganic salt;
            Opeguard MA (TN)
COMPONENT   Glucose [DR:D00009], Sodium chloride [DR:D02056], Potassium chloride [DR:D02060], Calcium chloride [DR:D02256], Magnesium sulfate [DR:D01108], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 1319
            Product: D04109<JP>
EFFICACY    Ocular tissue perfusion and lavage
DBLINKS     PubChem: 17398027
///
ENTRY       D04110                      Drug
NAME        Etoxadrol hydrochloride (USAN)
FORMULA     C16H23NO2. HCl
EXACT_MASS  297.1496
MOL_WEIGHT  297.8203
EFFICACY    Anesthetic
DBLINKS     CAS: 23239-37-4
            PubChem: 47206060
            LigandBox: D04110
            NIKKAJI: J244.538G
ATOM        20
            1   C1x C    18.4187  -11.9059
            2   C1x C    19.8194  -11.9059
            3   C1x C    20.5198  -13.0965
            4   C1x C    19.8194  -14.3571
            5   C1y C    18.4187  -14.3571
            6   N1x N    17.7184  -13.1665
            7   C1y C    17.7884  -15.5477
            8   C1x C    16.3877  -15.5477
            9   O2x O    18.2086  -16.8784
            10  C1z C    17.0880  -17.7188
            11  O2x O    15.9675  -16.8784
            12  C8y C    18.2786  -18.4191
            13  C8x C    18.2786  -19.8198
            14  C1b C    15.8975  -18.4191
            15  C8x C    19.4692  -17.7188
            16  C8x C    20.7299  -18.4191
            17  C8x C    20.7299  -19.8198
            18  C8x C    19.5393  -20.5202
            19  C1a C    14.6815  -17.7237
            20  X   Cl   22.5508  -16.2480
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    8  11 1
            13   10  12 1
            14   12  13 1
            15   10  14 1
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   14  19 1
///
ENTRY       D04111                      Drug
NAME        Etozolin (USAN/INN)
FORMULA     C13H20N2O3S
EXACT_MASS  284.1195
MOL_WEIGHT  284.3745
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
REMARK      ATC code: C03CX01
EFFICACY    Diuretic
COMMENT     Loop diuretic
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 73-09-6
            PubChem: 47206061
            LigandBox: D04111
            NIKKAJI: J5.256F
ATOM        19
            1   C2y C     9.9400  -19.0400
            2   N1y N     9.9400  -20.4400
            3   C5x C    11.2700  -20.8600
            4   C1y C    12.1100  -19.7400
            5   S2x S    11.2700  -18.6200
            6   N1y N    13.5100  -19.7400
            7   C1x C    14.2100  -20.9300
            8   C1x C    15.6100  -20.9300
            9   C1x C    16.3100  -19.7400
            10  C1x C    15.6100  -18.5500
            11  C1x C    14.2100  -18.5500
            12  O5x O    11.6900  -22.1900
            13  C1a C     8.8200  -21.2800
            14  C2b C     8.7500  -18.3400
            15  C7a C     7.5600  -19.0400
            16  O7a O     6.3700  -18.3400
            17  O6a O     7.5600  -20.4400
            18  C1b C     5.1800  -19.0400
            19  C1a C     3.9900  -18.3400
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13    3  12 2
            14    2  13 1
            15   14   1 2
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
///
ENTRY       D04112                      Drug
NAME        Etravirine (JAN/USAN/INN);
            Intelence (TN)
  ABBR      ETR
FORMULA     C20H15BrN6O
EXACT_MASS  434.0491
MOL_WEIGHT  435.2767
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AG04
            Product: D04112<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
            CYP induction: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 269055-15-4
            PubChem: 47206062
            ChEBI: 63589
            PDB-CCD: 65B
            LigandBox: D04112
ATOM        28
            1   O2a O    26.3574  -14.2326
            2   C8y C    28.2546  -13.5413
            3   N5x N    29.4434  -14.2276
            4   C8y C    30.6574  -13.5268
            5   N5x N    30.6575  -12.1249
            6   C8y C    29.4687  -11.4385
            7   C8y C    28.2547  -12.1394
            8   X   Br   27.0154  -11.4238
            9   N1a N    29.4686  -10.0270
            10  N1b N    31.8902  -14.2386
            11  C8y C    33.0928  -13.5444
            12  C8x C    34.2788  -14.2292
            13  C8x C    35.4928  -13.5284
            14  C8y C    35.4929  -12.1265
            15  C8x C    34.3069  -11.4416
            16  C8x C    33.0929  -12.1425
            17  C3b C    36.7229  -11.4163
            18  N3a N    37.9369  -10.7154
            19  C8y C    24.4602  -13.5409
            20  C8y C    24.4613  -12.1104
            21  C8x C    23.2494  -11.4094
            22  C8y C    22.0364  -12.1085
            23  C8x C    22.0354  -13.5391
            24  C8y C    23.2473  -14.2400
            25  C3b C    20.8354  -11.4138
            26  N3a N    19.6229  -10.7138
            27  C1a C    23.2461  -15.6100
            28  C1a C    25.6507  -11.4246
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     7   8 1
            9     6   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 3
            20    1  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 3
            29   24  27 1
            30   20  28 1
///
ENTRY       D04113            Mixture   Drug
NAME        Boric acid and Inorganic salt;
            Artificial tear mytear (TN)
COMPONENT   Boric acid [DR:D01089], Sodium chloride [DR:D02056], Potassium chloride [DR:D02060], Dried sodium carbonate [DR:D05283], Dibasic sodium phosphate hydrate [DR:D06389]
REMARK      Therapeutic category: 1319
            ATC code: S01XA20
            Product: D04113<JP>
EFFICACY    Artificial tear
DBLINKS     PubChem: 17398028
///
ENTRY       D04114            Mixture   Drug
NAME        Neostigmine methylsulfate and inorganic salt;
            Miopin (TN)
COMPONENT   Neostigmine methylsulfate [DR:D00998], Sodium chloride [DR:D02056], Calcium chloride [DR:D02256], Sodium bicarbonate [DR:D01203], Potassium L-aspartate [DR:D04948]
REMARK      Therapeutic category: 1319
            ATC code: N07AA51
            Product: D04114<JP>
EFFICACY    Anti-accommondation disturbance, Acetylcholinesterase inhibitor
DBLINKS     PubChem: 17398029
///
ENTRY       D04115                      Drug
NAME        Eucalyptol (USP);
            Cineole
FORMULA     C10H18O
EXACT_MASS  154.1358
MOL_WEIGHT  154.2493
REMARK      Same as: C09844
            ATC code: R05CA13
EFFICACY    Pharmaceutic aid (perfume)
DBLINKS     CAS: 470-82-6
            PubChem: 47206063
            ChEBI: 27961
            PDB-CCD: CNL
            LigandBox: D04115
            NIKKAJI: J3.281F
ATOM        11
            1   C1z C    31.1060  -16.7708
            2   O2x O    30.5316  -15.0659
            3   C1x C    29.8777  -17.3333
            4   C1x C    32.4779  -17.3563
            5   C1a C    30.7500  -18.0967
            6   C1z C    31.3425  -14.0786
            7   C1x C    30.1244  -16.0820
            8   C1x C    32.6559  -16.1164
            9   C1y C    31.3357  -15.5423
            10  C1a C    30.3725  -13.0857
            11  C1a C    32.3355  -13.0857
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7   9 1
            12    8   9 1
///
ENTRY       D04116                      Drug
NAME        Eucatropine hydrochloride (USP XXXII)
FORMULA     C17H25NO3. HCl
EXACT_MASS  327.1601
MOL_WEIGHT  327.8462
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Atropine [CPD:C01479] derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 536-93-6
            PubChem: 47206064
            LigandBox: D04116
            NIKKAJI: J244.617K
ATOM        22
            1   X   Cl   24.5700  -16.4500
            2   C8x C    22.6100  -15.6800
            3   C8x C    22.6100  -17.0800
            4   C8x C    21.3500  -17.7800
            5   C8x C    20.1600  -17.0800
            6   C8y C    20.1600  -15.6800
            7   C8x C    21.3500  -14.9800
            8   C1c C    18.9000  -14.9800
            9   C7a C    17.7100  -15.6800
            10  O1a O    18.9000  -13.5800
            11  O7a O    16.5200  -14.9800
            12  O6a O    17.7100  -17.0800
            13  C1y C    15.3300  -15.6800
            14  C1x C    15.3300  -17.0800
            15  C1y C    14.1400  -17.7800
            16  N1y N    12.8800  -17.0800
            17  C1z C    12.8800  -15.6800
            18  C1x C    14.1400  -14.9800
            19  C1a C    11.6900  -17.7800
            20  C1a C    14.1572  -19.1799
            21  C1a C    11.6734  -14.9700
            22  C1a C    12.8973  -14.2801
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   16  19 1
            20   15  20 1
            21   17  21 1
            22   17  22 1
///
ENTRY       D04117                      Drug
NAME        Eugenol (USP)
FORMULA     C10H12O2
EXACT_MASS  164.0837
MOL_WEIGHT  164.2011
REMARK      Same as: C10453
            Product (mixture): D04857<JP>
EFFICACY    Analgesic (dental), Disinfectant
COMMENT     Eugenol is a principal ingredient of Clove oil [DR:D06823].
            Component of Neodyne (TN)
DBLINKS     CAS: 97-53-0
            PubChem: 47206065
            ChEBI: 4917
            PDB-CCD: EOL
            LigandBox: D04117
            NIKKAJI: J3.977B
ATOM        12
            1   C8y C    21.0714  -17.1580
            2   C8x C    22.2730  -16.4320
            3   C8y C    21.0948  -18.5598
            4   O2a O    19.8433  -16.4775
            5   C8y C    23.4932  -17.1107
            6   C8x C    22.3328  -19.2344
            7   O1a O    19.8981  -19.2829
            8   C1a C    18.6417  -17.2036
            9   C8x C    23.5263  -18.5064
            10  C1b C    24.6820  -16.3856
            11  C2b C    25.9091  -17.0533
            12  C2a C    27.1058  -16.3302
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 2
            12    6   9 1
///
ENTRY       D04118                      Drug
NAME        Euprocin hydrochloride (USAN)
FORMULA     C24H34N2O2. 2HCl
EXACT_MASS  454.2154
MOL_WEIGHT  455.4608
EFFICACY    Anesthetic (topical)
COMMENT     Component of Otodyne (TN)
DBLINKS     CAS: 18984-80-0
            PubChem: 47206066
            LigandBox: D04118
ATOM        30
            1   X   Cl   31.8817  -16.3734
            2   C1c C    22.8900  -15.8900
            3   C1y C    24.0100  -16.5900
            4   C1y C    26.1800  -17.7800
            5   C1y C    24.7800  -16.9400
            6   C1x C    24.7800  -15.6800
            7   C1x C    23.3100  -17.7100
            8   N1y N    25.5500  -15.8900
            9   C1x C    25.5500  -14.3500
            10  C1x C    26.8800  -16.7300
            11  C1b C    26.5300  -19.1100
            12  O1a O    22.8900  -14.5600
            13  C1a C    27.9300  -19.1100
            14  C8y C    21.6655  -16.5687
            15  C8y C    20.5003  -15.8685
            16  C8y C    19.2758  -16.5472
            17  N5x N    19.2513  -17.9469
            18  C8x C    20.4165  -18.6472
            19  C8x C    21.7110  -17.9685
            20  C8x C    20.5247  -14.4687
            21  C8y C    19.3247  -13.7476
            22  C8x C    18.1002  -14.4263
            23  C8x C    18.1458  -15.8261
            24  O2a O    19.3498  -12.3203
            25  C1b C    18.1280  -11.5858
            26  C1b C    16.8906  -12.2710
            27  C1c C    15.6664  -11.5349
            28  C1a C    14.4459  -12.2110
            29  C1a C    15.6911  -10.1500
            30  X   Cl   31.8817  -16.3734
BOND        31
            1     2   3 1
            2     4   5 1
            3     5   6 1
            4     5   7 1
            5    10   8 1
            6     6   9 1
            7     7   3 1
            8     8   9 1
            9     8   3 1
            10    4  10 1
            11    4  11 1
            12    2  12 1 #Up
            13   11  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21   15  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
BRACKET     1    30.3800  -17.0800   30.3800  -15.5400
            1    32.6900  -15.5400   32.6900  -17.0800
            1  2
  ORIGINAL  1    1
  REPEAT    1   30
///
ENTRY       D04119                      Drug
NAME        Evernimicin (USAN/INN);
            Ziracin (TN)
FORMULA     C70H97CI2NO38
EXACT_MASS  1825.3778
MOL_WEIGHT  1826.3227
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Oligosaccharide antibiotic
TARGET      50S ribosomal subunit
DBLINKS     CAS: 109545-84-8
            PubChem: 47206067
            NIKKAJI: J1.248.555G J906.983F
///
ENTRY       D04120                      Drug
NAME        Exaprolol hydrochloride (USAN)
FORMULA     C18H29NO2. HCl
EXACT_MASS  327.1965
MOL_WEIGHT  327.8893
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
            Anti-adrenergic (beta-receptor)
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
DBLINKS     CAS: 59333-90-3
            PubChem: 47206068
            LigandBox: D04120
            NIKKAJI: J447.381G
ATOM        22
            1   O2a O    15.2612  -17.9872
            2   C1b C    16.4706  -17.2890
            3   C1c C    17.6571  -17.9742
            4   C1b C    18.8554  -17.2825
            5   O1a O    17.6571  -19.3809
            6   N1b N    20.0475  -17.9709
            7   C1c C    21.2428  -17.2808
            8   C1a C    22.4364  -17.9700
            9   C1a C    21.2430  -15.8690
            10  C8y C    15.2610  -19.3900
            11  C8y C    14.0477  -20.0903
            12  C8x C    14.0476  -21.4903
            13  C8x C    15.2600  -22.1904
            14  C8x C    16.4732  -21.4901
            15  C8x C    16.4734  -20.0901
            16  C1y C    12.8521  -19.3996
            17  C1x C    12.8522  -17.9903
            18  C1x C    11.6398  -17.2902
            19  C1x C    10.4273  -17.9901
            20  C1x C    10.4272  -19.3994
            21  C1x C    11.6396  -20.0995
            22  X   Cl   22.5619  -21.7521
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
///
ENTRY       D04121                      Drug
NAME        Exenatide (JAN/USAN/INN);
            Byetta (TN)
FORMULA     C184H282N50O60S
EXACT_MASS  4184.0273
MOL_WEIGHT  4186.5719
SEQUENCE    His Gly Glu Gly Thr Phe Thr Ser Asp Leu Ser Lys Gln Met Glu Glu
            Glu Ala Val Arg Leu Phe Ile Glu Trp Leu Lys Asn Gly Gly Pro Ser
            Ser Gly Ala Pro Pro Pro Ser
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      Same as: C15894
            Therapeutic category: 2499
            ATC code: A10BJ01
            Product: D04121<JP/US>
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     GLP-1 [CPD:C16048] analog
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 141758-74-9
            PubChem: 47206069
            ChEBI: 64073
            NIKKAJI: J1.038.138J
///
ENTRY       D04122                      Drug
NAME        Ezlopitant (USAN/INN)
FORMULA     C31H38N2O
EXACT_MASS  454.2984
MOL_WEIGHT  454.6462
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Treatment of emesis, pain, and inflammation
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 147116-64-1
            PubChem: 47206070
            LigandBox: D04122
ATOM        34
            1   C1y C    20.7528  -16.8966
            2   C1c C    20.7528  -18.3016
            3   C8y C    19.5586  -19.0041
            4   C8y C    22.0173  -19.0041
            5   C8x C    19.5586  -20.4090
            6   C8x C    22.0173  -20.4090
            7   C8x C    18.3644  -18.3016
            8   C8x C    17.0999  -19.0041
            9   C8x C    17.0999  -20.4090
            10  C8x C    18.3644  -21.1115
            11  C8x C    23.2115  -21.1115
            12  C8x C    24.4057  -20.4090
            13  C8x C    24.4057  -19.0041
            14  C8x C    23.2115  -18.3016
            15  N1y N    22.2280  -16.0537
            16  C1x C    22.2280  -14.7892
            17  C1x C    23.7735  -16.8966
            18  C1y C    21.5255  -15.0702
            19  C1x C    21.5255  -14.0867
            20  C1x C    23.0710  -15.7727
            21  C1y C    20.1206  -15.9132
            22  N1b N    19.1272  -14.9198
            23  C1b C    17.7222  -14.9198
            24  C8y C    17.0266  -13.7148
            25  C8y C    17.7210  -12.5124
            26  C8x C    17.0186  -11.2956
            27  C8x C    15.6137  -11.2954
            28  C8y C    14.9192  -12.4978
            29  C8x C    15.6216  -13.7146
            30  O2a O    19.1368  -12.5124
            31  C1a C    19.8269  -11.3172
            32  C1c C    13.5175  -12.4975
            33  C1a C    12.8262  -13.6942
            34  C1a C    12.8037  -11.2607
BOND        38
            1     1   2 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    6  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    4  14 2
            16    1  15 1
            17   15  16 1
            18   15  17 1
            19   21  18 1
            20   16  19 1
            21   17  20 1
            22   18  19 1
            23   18  20 1
            24    1  21 1
            25   21  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   25  30 1
            35   30  31 1
            36   28  32 1
            37   32  33 1
            38   32  34 1
///
ENTRY       D04123                      Drug
NAME        Factor IX complex (USP);
            Mononine (TN)
EFFICACY    Hemostatic
DBLINKS     CAS: 9001-28-9
            PubChem: 47206071
///
ENTRY       D04124                      Drug
NAME        Fadolmidine hydrochloride (USAN)
FORMULA     C13H14N2O. HCl
EXACT_MASS  250.0873
MOL_WEIGHT  250.724
EFFICACY    Spinal analgesic, alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 189353-32-0
            PubChem: 47206072
            LigandBox: D04124
ATOM        17
            1   C8x C    27.5909  -17.6277
            2   C8y C    27.5909  -16.2346
            3   C8x C    28.7750  -15.5381
            4   C8y C    30.0288  -16.2346
            5   C8y C    30.0288  -17.6277
            6   C8x C    28.7750  -18.3242
            7   C1y C    31.3522  -15.8167
            8   C1x C    32.1184  -16.9311
            9   C1x C    31.3522  -18.0456
            10  O1a O    26.4067  -15.5381
            11  C1b C    31.3522  -14.4167
            12  C8y C    32.5690  -13.7141
            13  N5x N    32.5690  -12.3141
            14  C8x C    33.9005  -14.1467
            15  N4x N    34.7234  -13.0141
            16  C8x C    33.9005  -11.8815
            17  X   Cl   36.1583  -17.2098
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 1
            18   13  16 2
///
ENTRY       D04125                      Drug
NAME        Famotine hydrochloride (USAN)
FORMULA     C16H14ClNO. HCl
EXACT_MASS  307.0531
MOL_WEIGHT  308.2024
EFFICACY    Antiviral
DBLINKS     CAS: 10500-82-0
            PubChem: 47206073
            LigandBox: D04125
            NIKKAJI: J244.766E
ATOM        20
            1   C8x C    14.1400  -18.9700
            2   C8x C    14.1400  -20.3700
            3   C8x C    15.3524  -21.0700
            4   C8y C    16.5649  -20.3700
            5   C8y C    16.5649  -18.9700
            6   C8x C    15.3524  -18.2700
            7   C1x C    17.7773  -21.0700
            8   C1x C    18.9897  -20.3700
            9   N2x N    18.9897  -18.9700
            10  C2y C    17.7773  -18.2700
            11  C1b C    17.7773  -16.8700
            12  O2a O    18.9918  -16.1688
            13  C8y C    20.1883  -16.8598
            14  C8x C    20.1883  -18.2697
            15  C8x C    21.4008  -18.9697
            16  C8y C    22.6132  -18.2696
            17  C8x C    22.6131  -16.8597
            18  C8x C    21.4007  -16.1598
            19  X   Cl   23.8234  -18.9683
            20  X   Cl   26.3900  -20.2300
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
///
ENTRY       D04126                      Drug
NAME        Saralasin acetate (USAN);
            Sarenin (TN)
FORMULA     C42H65N13O10. (C2H4O2)x. xH2O
SEQUENCE    CH3-Gly Arg Val Tyr Val His Pro Ala
  TYPE      Peptide
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
COMMENT     Angiotensin II receptor antagonist, peptide type
TARGET      AGTR1 [HSA:185] [KO:K04166]
            AGTR2 [HSA:186] [KO:K04167]
INTERACTION  
DBLINKS     CAS: 39698-78-7
            PubChem: 17398030
            LigandBox: D04126
ATOM        70
            1   C1b C    26.0027  -16.1354
            2   C1c C    26.0027  -14.7326
            3   C5a C    24.8104  -14.0312
            4   N1b N    27.1951  -14.0312
            5   O5a O    23.6180  -14.7326
            6   N1y N    24.8104  -12.6284
            7   C1y C    23.6881  -11.7867
            8   C1x C    24.1089  -10.4540
            9   C1x C    25.5118  -10.4540
            10  C1x C    25.9326  -11.7867
            11  C5a C    22.4957  -12.4881
            12  N1b N    21.2332  -11.7867
            13  C1c C    20.0408  -12.4881
            14  C6a C    18.8484  -11.7867
            15  O6a O    17.5859  -12.4881
            16  O5a O    22.4957  -13.8909
            17  O6a O    18.8484  -10.3839
            18  C1a C    20.0408  -13.8909
            19  C5a C    28.3875  -14.7326
            20  C1c C    29.6500  -14.0312
            21  N1b N    30.8424  -14.7326
            22  C5a C    32.0348  -14.0312
            23  C1c C    33.2974  -14.7326
            24  N1b N    34.4897  -14.0312
            25  C5a C    35.6821  -14.7326
            26  C1c C    36.9447  -14.0312
            27  N1b N    38.1371  -14.7326
            28  C5a C    39.3294  -14.0312
            29  C1c C    40.5920  -14.7326
            30  N1b N    41.7844  -14.0312
            31  C5a C    42.9767  -14.7326
            32  C1b C    44.1691  -14.0312
            33  N1b N    45.4317  -14.7326
            34  C1a C    46.6241  -14.0312
            35  C8y C    24.8805  -16.9771
            36  N4x N    24.8805  -18.3799
            37  C8x C    23.5478  -18.8008
            38  N5x N    22.7061  -17.6785
            39  C8x C    23.5478  -16.5563
            40  O5a O    28.3875  -16.1354
            41  C1c C    29.6500  -12.6284
            42  C1a C    30.8424  -11.9270
            43  C1a C    28.4577  -11.9270
            44  O5a O    32.0348  -12.6284
            45  C1b C    33.2974  -16.1354
            46  C8y C    32.1050  -16.8368
            47  C8x C    32.1050  -18.2396
            48  C8x C    30.8424  -18.9410
            49  C8y C    29.6500  -18.2396
            50  C8x C    29.6500  -16.8368
            51  C8x C    30.8424  -16.1354
            52  O1a O    28.4577  -18.9410
            53  O5a O    35.6821  -16.1354
            54  C1c C    36.9447  -12.6284
            55  C1a C    38.1371  -11.9270
            56  C1a C    35.7523  -11.9270
            57  O5a O    39.3294  -12.6284
            58  C1b C    40.5920  -16.1354
            59  C1b C    39.3996  -16.8368
            60  C1b C    39.3996  -18.2396
            61  N1b N    38.2072  -18.9410
            62  O5a O    42.9767  -16.1354
            63  C2c C    36.9895  -18.2445
            64  N2a N    36.9895  -16.8417
            65  N1a N    35.7973  -18.9363
            66  O6a O    44.0305  -17.6136
            67  C6a C    44.0305  -19.0164
            68  C1a C    42.8157  -19.7178
            69  O6a O    45.2454  -19.7178
            70  O0  O    49.9110  -18.6773
BOND        70
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Up
            4     3   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    7  11 1 #Down
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  16 2
            17   14  17 2
            18   13  18 1 #Up
            19    4  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1 #Up
            25   24  25 1
            26   25  26 1
            27   26  27 1 #Down
            28   27  28 1
            29   28  29 1
            30   29  30 1 #Up
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35    1  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 2
            39   38  39 1
            40   35  39 2
            41   19  40 2
            42   20  41 1 #Down
            43   41  42 1
            44   41  43 1
            45   22  44 2
            46   23  45 1
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   46  51 1
            54   49  52 1
            55   25  53 2
            56   26  54 1
            57   54  55 1
            58   54  56 1
            59   28  57 2
            60   29  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   31  62 2
            65   61  63 1
            66   63  64 2
            67   63  65 1
            68   66  67 2
            69   67  68 1
            70   67  69 1
BRACKET     1    41.0900  -20.5800   41.0900  -16.9400
            1    46.4100  -16.9400   46.4100  -20.5800
            1  x
  ORIGINAL  1   66  67  68  69
  REPEAT    1 
            2    47.8800  -19.5300   47.8800  -17.6400
            2    50.4700  -17.6400   50.4700  -19.5300
            2  x
  ORIGINAL  2   70
  REPEAT    2 
///
ENTRY       D04127                      Drug
NAME        Dalfampridine (USAN);
            Fampridine (JAN/INN);
            4-Aminopyridine;
            Neurelan (TN);
            Ampyra (TN);
            Fampyra (TN)
FORMULA     C5H6N2
EXACT_MASS  94.0531
MOL_WEIGHT  94.1145
REMARK      Same as: C13728
            ATC code: N07XX07
            Product: D04127<US>
EFFICACY    Convulsant inducer, Potassium channel blocker
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Multiple sclerosis symptomatic treatment
TARGET      KCNA [HSA:3736 3737 3738 3739 3741 3742 3743 3744] [KO:K04874 K04875 K04876 K04877 K04878 K04879 K04880 K04881]
            KCNB [HSA:3745 9312] [KO:K04885 K04886]
            KCNC [HSA:3746 3747 3748 3749] [KO:K04887 K04888 K04889 K04890]
            KCND [HSA:3750 3751 3752] [KO:K04891 K04892 K04893]
DBLINKS     CAS: 504-24-5
            PubChem: 47206074
            ChEBI: 34385
            PDB-CCD: 4AP
            LigandBox: D04127
            NIKKAJI: J1.568G
ATOM        7
            1   C8x C    21.6064  -17.8079
            2   C8x C    21.6064  -19.2083
            3   N5x N    22.8220  -19.9085
            4   C8x C    24.0305  -19.2083
            5   C8x C    24.0305  -17.8079
            6   C8y C    22.8220  -17.1078
            7   N1a N    22.8239  -15.7075
BOND        7
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     6   7 1
///
ENTRY       D04128                      Drug
NAME        Fandosentan potassium (USAN)
FORMULA     C25H17F3NO6S. K
EXACT_MASS  555.0366
MOL_WEIGHT  555.5641
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
EFFICACY    Antihypertensive, Endothelin receptor type A antagonist
COMMENT     Treatment of pulmonary hypertension
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 221246-12-4
            PubChem: 47206075
            LigandBox: D04128
ATOM        37
            1   C8y C    30.9064  -15.8902
            2   N4y N    30.9064  -17.2831
            3   S2x S    32.1126  -17.9795
            4   C8y C    33.3190  -17.2831
            5   C8y C    33.3190  -15.8902
            6   C8y C    32.1126  -15.1938
            7   C8x C    34.5252  -17.9795
            8   C8x C    35.7314  -17.2831
            9   C8x C    35.7314  -15.8902
            10  C8x C    34.5252  -15.1938
            11  C8y C    32.1126  -13.8011
            12  C8x C    33.3021  -13.1141
            13  C8y C    33.3019  -11.7212
            14  C8y C    32.0956  -11.0250
            15  C8y C    30.9062  -11.7119
            16  C8x C    30.9063  -13.1048
            17  O2x O    31.8099   -9.6814
            18  C1x C    30.4438   -9.5380
            19  O2x O    29.8852  -10.7929
            20  C1b C    34.4913  -11.0340
            21  C1a C    35.6648  -11.7111
            22  C6a C    29.7002  -15.1938
            23  O6a O    28.5107  -15.8807 #-
            24  O6a O    29.7001  -13.8011
            25  O3c O    31.1278  -18.9644
            26  O3c O    33.0976  -18.9644
            27  C8y C    27.0565  -17.9005
            28  C8y C    25.8774  -17.2202
            29  C8x C    24.6652  -17.9206
            30  C8x C    24.6656  -19.3206
            31  C8x C    25.8447  -20.0009
            32  C8x C    27.0569  -19.3005
            33  C1d C    25.8770  -15.8202
            34  X   F    25.8770  -14.4202
            35  X   F    24.5000  -15.8204
            36  X   F    27.3000  -15.8200
            37  Z   K    28.0567  -14.5606 #+
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    6  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   15  19 1
            23   13  20 1
            24   20  21 1
            25    1  22 1
            26   22  23 1
            27   22  24 2
            28    3  25 2
            29    3  26 2
            30    2  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   28  33 1
            38   33  34 1
            39   33  35 1
            40   33  36 1
///
ENTRY       D04129                      Drug
NAME        Fanetizole mesylate (USAN)
FORMULA     C17H16N2S. CH4SO3
EXACT_MASS  376.0915
MOL_WEIGHT  376.493
EFFICACY    Immunomodulator
DBLINKS     CAS: 79069-95-7
            PubChem: 47206076
            LigandBox: D04129
ATOM        25
            1   C8x C    21.7648  -15.0411
            2   C8x C    21.7648  -16.4402
            3   C8x C    22.9765  -17.1398
            4   C8x C    24.1882  -16.4402
            5   C8y C    24.1882  -15.0411
            6   C8x C    22.9765  -14.3415
            7   C1b C    25.4185  -14.3305
            8   C1b C    26.6230  -15.0258
            9   N1b N    27.8045  -14.3434
            10  C8y C    28.9978  -15.0323
            11  S2x S    29.0128  -16.4387
            12  C8x C    30.3528  -16.8600
            13  C8y C    31.1676  -15.7157
            14  N5x N    30.3311  -14.5872
            15  C8y C    32.5517  -15.7728
            16  C8x C    33.2785  -17.0044
            17  C8x C    34.6775  -16.9910
            18  C8x C    35.3655  -15.7727
            19  C8x C    34.6388  -14.5412
            20  C8x C    33.2396  -14.5545
            21  O1d O    39.4804  -14.5914
            22  S4a S    39.4804  -15.9883
            23  C1a C    38.0836  -15.9883
            24  O1d O    40.8772  -15.9883
            25  O1d O    39.4804  -17.3850
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   21  22 2
            24   22  23 1
            25   22  24 1
            26   22  25 2
///
ENTRY       D04130                      Drug
NAME        Fantridone hydrochloride (USAN)
FORMULA     C18H20N2O. HCl. H2O
EXACT_MASS  334.1448
MOL_WEIGHT  334.8404
EFFICACY    Antidepressant
DBLINKS     CAS: 24390-12-3
            PubChem: 47206077
            LigandBox: D04130
ATOM        23
            1   C8x C    10.5000  -20.1600
            2   C8x C    10.5000  -21.5600
            3   C8x C    11.7124  -22.2600
            4   C8y C    12.9249  -21.5600
            5   C8y C    12.9249  -20.1600
            6   C8x C    11.7124  -19.4600
            7   C8y C    14.1373  -22.2600
            8   N4y N    15.3497  -21.5600
            9   C8y C    15.3497  -20.1600
            10  C8y C    14.1373  -19.4600
            11  C8x C    16.5622  -19.4600
            12  C8x C    16.5622  -18.0600
            13  C8x C    15.3497  -17.3600
            14  C8x C    14.1373  -18.0600
            15  C1b C    16.5473  -22.2515
            16  O5x O    14.1373  -23.6600
            17  C1b C    17.7356  -21.5655
            18  C1b C    18.9264  -22.2531
            19  N1c N    20.1160  -21.5663
            20  C1a C    21.3061  -22.2535
            21  C1a C    20.1162  -20.1602
            22  X   Cl   25.9000  -19.6000
            23  O0  O    26.3900  -21.2800
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17    8  15 1
            18    7  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D04131                      Drug
NAME        Farampator (USAN/INN);
            Org 24448
FORMULA     C12H13N3O2
EXACT_MASS  231.1008
MOL_WEIGHT  231.2505
EFFICACY    Antipsychotic, AMPA receptor enhancer
COMMENT     Treatment of schizophrenia
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
DBLINKS     CAS: 211735-76-1
            PubChem: 47206078
            LigandBox: D04131
ATOM        17
            1   C1x C    19.8800  -16.2400
            2   C1x C    19.8800  -17.6400
            3   C1x C    18.6900  -18.3400
            4   C1x C    17.4300  -17.6400
            5   N1y N    17.4300  -16.2400
            6   C1x C    18.6900  -15.5400
            7   C8x C    15.0500  -17.6400
            8   C8y C    15.0500  -16.2400
            9   C5a C    16.2400  -15.5400
            10  C8x C    13.7900  -18.3400
            11  C8y C    12.6000  -17.6400
            12  C8y C    12.6000  -16.2400
            13  C8x C    13.7900  -15.5400
            14  O5a O    16.2400  -14.1400
            15  N5x N    11.2685  -15.8074
            16  O2x O    10.4456  -16.9400
            17  N5x N    11.2685  -18.0726
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 2
            17   15  16 1
            18   16  17 1
            19   11  17 2
///
ENTRY       D04132                      Drug
NAME        Farglitazar (USAN/INN)
FORMULA     C34H30N2O5
EXACT_MASS  546.2155
MOL_WEIGHT  546.6124
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Treatment of type II diabetes (insulin action enhancer)
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 196808-45-4
            PubChem: 47206079
            PDB-CCD: 570
            LigandBox: D04132
ATOM        41
            1   C8x C    17.2200  -20.8600
            2   C8y C    17.2200  -22.2600
            3   C8x C    18.4324  -22.9600
            4   C8x C    19.6449  -22.2600
            5   C8y C    19.6449  -20.8600
            6   C8x C    18.4324  -20.1600
            7   O2a O    16.0076  -22.9600
            8   C1b C    20.8760  -20.1490
            9   C1b C    14.8121  -22.2696
            10  C1b C    13.6247  -22.9551
            11  C8y C    12.4335  -22.2671
            12  C8y C    12.4807  -20.8602
            13  O2x O    11.1610  -20.3809
            14  C8y C    10.2974  -21.4880
            15  N5x N    11.0834  -22.6514
            16  C1a C    13.6263  -20.0855
            17  C8y C     8.8909  -21.5099
            18  C8x C     8.1630  -20.2936
            19  C8x C     6.7631  -20.3155
            20  C8x C     6.0822  -21.5388
            21  C8x C     6.8102  -22.7552
            22  C8x C     8.2100  -22.7332
            23  C1c C    22.0812  -20.8447
            24  C6a C    23.2635  -20.1619
            25  N1b N    22.0816  -22.2596
            26  O6a O    24.4575  -20.8512
            27  O6a O    23.2635  -18.7602
            28  C8y C    23.2705  -22.9459
            29  C8y C    23.2709  -24.3597
            30  C8x C    24.4836  -25.0593
            31  C8x C    25.6958  -24.3589
            32  C8x C    25.6953  -22.9451
            33  C8x C    24.4827  -22.2455
            34  C5a C    22.0356  -25.0737
            35  O5a O    20.8278  -24.3772
            36  C8y C    22.0364  -26.4599
            37  C8x C    20.8346  -27.1548
            38  C8x C    20.8355  -28.5548
            39  C8x C    22.0484  -29.2541
            40  C8x C    23.2502  -28.5592
            41  C8x C    23.2493  -27.1592
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   12  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25    8  23 1
            26   23  24 1 #Up
            27   23  25 1
            28   24  26 1
            29   24  27 2
            30   25  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   29  34 1
            38   34  35 2
            39   34  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
///
ENTRY       D04133                      Drug
NAME        Fat, hard (NF)
EFFICACY    Pharmaceutic aid (suppository base)
DBLINKS     PubChem: 47206080
///
ENTRY       D04134                      Drug
NAME        Fazarabine (USAN/INN)
FORMULA     C8H12N4O5
EXACT_MASS  244.0808
MOL_WEIGHT  244.2047
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     arabinofuranosyl derivative
INTERACTION  
DBLINKS     CAS: 65886-71-7
            PubChem: 47206081
            LigandBox: D04134
            NIKKAJI: J33.115E
ATOM        17
            1   C1y C    18.3400  -16.1000
            2   N4y N    19.6700  -15.6800
            3   C1y C    17.9200  -17.4300
            4   O2x O    17.2200  -15.2600
            5   C1y C    16.5200  -17.4300
            6   C1y C    16.1000  -16.1000
            7   O1a O    15.6800  -18.5500
            8   C1b C    14.7000  -15.6800
            9   O1a O    13.7200  -16.5900
            10  O1a O    18.6900  -18.5500
            11  C8x C    19.6700  -14.2800
            12  C8y C    20.8600  -16.3800
            13  N5x N    22.1200  -15.6800
            14  C8y C    22.1200  -14.2800
            15  N5x N    20.8600  -13.5800
            16  O5x O    20.8600  -17.7800
            17  N1a N    23.3100  -13.5800
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1 #Down
            7     6   8 1 #Up
            8     8   9 1
            9     5   6 1
            10    3  10 1 #Up
            11   11   2 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 2
            16   12  16 2
            17   14  17 1
            18   12   2 1
///
ENTRY       D04135                      Drug
NAME        Febantel (USAN/INN);
            Rintal (TN)
FORMULA     C20H22N4O6S
EXACT_MASS  446.126
MOL_WEIGHT  446.4769
EFFICACY    Anthelmintic (veterinary)
COMMENT     Component of Drontal (TN)
            veterinary medicine
DBLINKS     CAS: 58306-30-2
            PubChem: 47206082
            ChEBI: 189104
            LigandBox: D04135
            NIKKAJI: J14.650A
ATOM        31
            1   C8x C    11.7600  -14.4900
            2   C8x C    11.7600  -15.8900
            3   C8x C    12.9724  -16.5900
            4   C8x C    14.1849  -15.8900
            5   C8y C    14.1849  -14.4900
            6   C8x C    12.9724  -13.7900
            7   C8x C    16.6097  -15.8900
            8   C8y C    16.6097  -14.4900
            9   S2a S    15.3973  -13.7900
            10  C8x C    17.8222  -16.5900
            11  C8y C    19.0346  -15.8900
            12  C8y C    19.0346  -14.4900
            13  C8x C    17.8222  -13.7900
            14  N1b N    20.2511  -13.7877
            15  N2b N    20.2511  -16.5923
            16  C5a C    21.4486  -14.4792
            17  C1b C    22.6349  -13.7943
            18  O2a O    23.8267  -14.4826
            19  O5a O    21.4487  -15.8897
            20  C2c C    20.2559  -17.9898
            21  N1b N    21.4512  -18.6746
            22  N1b N    19.0265  -18.7053
            23  C1a C    25.0159  -13.7961
            24  C7a C    22.6313  -17.9880
            25  O7a O    23.8308  -18.6754
            26  O6a O    22.6266  -16.5901
            27  C1a C    25.0115  -17.9885
            28  C7a C    19.0315  -20.0900
            29  O6a O    20.2529  -20.7893
            30  O7a O    17.8280  -20.7907
            31  C1a C    16.6294  -20.1043
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   12  14 1
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21   15  20 2
            22   20  21 1
            23   20  22 1
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   22  28 1
            30   28  29 2
            31   28  30 1
            32   30  31 1
///
ENTRY       D04136                      Drug
NAME        Felvizumab (USAN/INN)
EFFICACY    Antiviral, Anti-RS virus humanized antibody
COMMENT     Monoclonal antibody
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 167747-20-8
            PubChem: 47206083
///
ENTRY       D04137                      Drug
NAME        Felypressin (USAN/INN);
            PLV-2 (TN)
FORMULA     C46H65N13O11S2
EXACT_MASS  1039.4368
MOL_WEIGHT  1040.2188
SEQUENCE    Cys Phe Phe Gln Asn Cys Pro Lys Gly (Disulfide bridge: 1-6)
  TYPE      Peptide
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      Product (mixture): D04817<JP>
EFFICACY    Vasoconstrictor, Arginine vasopressin receptor agonist
COMMENT     Component of Citanest octapressin (TN)
            Vasopressin derivative
TARGET      AVPR1A [HSA:552] [KO:K04226]
INTERACTION  
DBLINKS     CAS: 56-59-7
            PubChem: 47206084
            ChEBI: 60564
            NIKKAJI: J4.571C
///
ENTRY       D04138                      Drug
NAME        Fenalamide (USAN)
FORMULA     C19H30N2O3
EXACT_MASS  334.2256
MOL_WEIGHT  334.4531
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 4551-59-1
            PubChem: 47206085
            LigandBox: D04138
            NIKKAJI: J8.747E
ATOM        24
            1   C8y C    34.4614  -16.1323
            2   C8x C    34.4614  -17.5237
            3   C8x C    35.7136  -18.2195
            4   C8x C    36.8963  -17.5237
            5   C8x C    36.8963  -16.1323
            6   C8x C    35.7136  -15.4366
            7   C1d C    33.2786  -15.4366
            8   C5a C    32.0264  -16.1323
            9   N1b N    30.8077  -15.4018
            10  O5a O    32.0736  -17.5081
            11  C1b C    29.5938  -16.0766
            12  C1b C    28.3617  -15.3386
            13  N1c N    27.1537  -16.0107
            14  C1b C    25.9495  -15.2895
            15  C1b C    27.1316  -17.4383
            16  C1a C    24.7273  -15.9692
            17  C1a C    25.9068  -18.1204
            18  C1a C    32.0662  -13.3366
            19  C1b C    32.0662  -14.7366
            20  C7a C    34.4911  -14.1066
            21  O6a O    34.4911  -12.7066
            22  O7a O    35.7035  -14.8066
            23  C1b C    36.9159  -14.1066
            24  C1a C    38.1227  -14.8036
BOND        24
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     1   2 2
            5     1   7 1
            6     2   3 1
            7     7   8 1
            8     3   4 2
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   15  17 1
            18   18  19 1
            19    7  19 1
            20   20  21 2
            21   20  22 1
            22   22  23 1
            23    7  20 1
            24   23  24 1
///
ENTRY       D04139                      Drug
NAME        Fenamole (USAN)
FORMULA     C7H7N5
EXACT_MASS  161.0701
MOL_WEIGHT  161.164
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 5467-78-7
            PubChem: 47206086
            LigandBox: D04139
            NIKKAJI: J7.985E
ATOM        12
            1   C8x C    28.3568  -16.1094
            2   C8x C    28.3568  -17.5101
            3   C8x C    29.5698  -18.2105
            4   C8x C    30.7829  -17.5101
            5   C8y C    30.7829  -16.1094
            6   C8x C    29.5698  -15.4091
            7   N4y N    32.0122  -15.3997
            8   C8y C    32.0122  -13.9997
            9   N1a N    30.7834  -13.2901
            10  N5x N    33.3437  -15.8323
            11  N5x N    34.1666  -14.6997
            12  N5x N    33.3437  -13.5670
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
///
ENTRY       D04140                      Drug
NAME        Fenbendazole (USP/INN);
            Panacur [veterinary] (TN)
FORMULA     C15H13N3O2S
EXACT_MASS  299.0728
MOL_WEIGHT  299.3476
REMARK      Same as: C21876
            ATC code: P02CA06
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
            veterinary medicine
DBLINKS     CAS: 43210-67-9
            PubChem: 47206087
            ChEBI: 77092
            LigandBox: D04140
            NIKKAJI: J15.833J
ATOM        21
            1   C8x C    11.8300  -16.3800
            2   C8x C    11.8300  -14.9800
            3   C8x C    13.0200  -14.2800
            4   C8x C    14.2800  -14.9800
            5   C8y C    14.2800  -16.3800
            6   C8x C    13.0200  -17.0800
            7   C8x C    16.6600  -14.9800
            8   C8y C    16.6600  -16.3800
            9   S2a S    15.4700  -17.0800
            10  C8x C    17.9200  -14.2800
            11  C8y C    19.1100  -14.9800
            12  C8y C    19.1100  -16.3800
            13  C8x C    17.9200  -17.0800
            14  N4x N    20.4400  -14.5600
            15  C8y C    21.2800  -15.6800
            16  N5x N    20.4400  -16.8000
            17  N1b N    22.6800  -15.6800
            18  C7a C    23.3800  -16.8700
            19  O7a O    24.7800  -16.8700
            20  O6a O    22.6800  -18.0600
            21  C1a C    25.4800  -18.0600
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
///
ENTRY       D04141                      Drug
NAME        Fencibutirol (USAN/INN);
            Verecolene (TN)
FORMULA     C16H22O3
EXACT_MASS  262.1569
MOL_WEIGHT  262.3441
EFFICACY    Choleretic
DBLINKS     CAS: 5977-10-6
            PubChem: 47206088
            LigandBox: D04141
            NIKKAJI: J8.320H
ATOM        19
            1   C8x C    10.9200  -17.9200
            2   C8x C    10.9200  -19.3200
            3   C8x C    12.1324  -20.0200
            4   C8x C    13.3449  -19.3200
            5   C8y C    13.3449  -17.9200
            6   C8x C    12.1324  -17.2200
            7   C1y C    14.5760  -17.2090
            8   C1x C    15.7812  -17.9047
            9   C1x C    16.9935  -17.2046
            10  C1z C    16.9935  -15.8046
            11  C1x C    15.7883  -15.1089
            12  C1x C    14.5759  -15.8090
            13  C1c C    18.3935  -15.8046
            14  O1a O    16.9935  -14.4046
            15  C6a C    19.1042  -17.0358
            16  C1b C    19.0910  -14.5968
            17  C1a C    20.5096  -14.5965
            18  O6a O    20.5098  -17.0360
            19  O6a O    18.4166  -18.2262
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   10  14 1
            16   13  15 1
            17   13  16 1
            18   16  17 1
            19   15  18 1
            20   15  19 2
///
ENTRY       D04142                      Drug
NAME        Fenclofenac (USAN/INN)
FORMULA     C14H10Cl2O3
EXACT_MASS  296.0007
MOL_WEIGHT  297.1334
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
EFFICACY    Anti-inflammatory
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
INTERACTION  
DBLINKS     CAS: 34645-84-6
            PubChem: 47206089
            LigandBox: D04142
            NIKKAJI: J19.453K
ATOM        19
            1   C8x C    17.7800  -22.8200
            2   C8x C    17.7800  -24.2200
            3   C8x C    18.9924  -24.9200
            4   C8x C    20.2049  -24.2200
            5   C8y C    20.2049  -22.8200
            6   C8y C    18.9924  -22.1200
            7   C1b C    21.4360  -22.1090
            8   C6a C    22.6412  -22.8047
            9   O6a O    23.8235  -22.1219
            10  O6a O    22.6416  -24.2196
            11  O2a O    18.9924  -20.7202
            12  C8y C    17.7632  -20.0103
            13  C8y C    17.7635  -18.6201
            14  C8x C    16.5512  -17.9199
            15  C8y C    15.3386  -18.6196
            16  C8x C    15.3383  -20.0098
            17  C8x C    16.5506  -20.7101
            18  X   Cl   18.9884  -17.9131
            19  X   Cl   14.1200  -17.9157
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   15  19 1
///
ENTRY       D04143                      Drug
NAME        Fenclonine (USAN/INN)
FORMULA     C9H10ClNO2
EXACT_MASS  199.04
MOL_WEIGHT  199.6342
EFFICACY    Carcinoid syndrome treatment, Serotonin byosynthesis inhibitor
DBLINKS     CAS: 7424-00-2
            PubChem: 47206090
            LigandBox: D04143
            NIKKAJI: J231.295F
ATOM        13
            1   C8x C     8.6100  -19.4600
            2   C8y C     8.6100  -20.8600
            3   C8x C     9.8224  -21.5600
            4   C8x C    11.0349  -20.8600
            5   C8y C    11.0349  -19.4600
            6   C8x C     9.8224  -18.7600
            7   C1b C    12.2660  -18.7490
            8   X   Cl    7.3976  -21.5600
            9   C1c C    13.4712  -19.4447
            10  C6a C    14.6535  -18.7619
            11  N1a N    13.4716  -20.8596
            12  O6a O    15.8475  -19.4512
            13  O6a O    14.6535  -17.3602
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
///
ENTRY       D04144                      Drug
NAME        Fenclorac (USAN/INN)
FORMULA     C14H16Cl2O2
EXACT_MASS  286.0527
MOL_WEIGHT  287.1816
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 36616-52-1
            PubChem: 47206091
            LigandBox: D04144
            NIKKAJI: J19.862E
ATOM        18
            1   C8y C    24.0800  -16.6600
            2   C8y C    24.0800  -18.0600
            3   C8x C    25.2924  -18.7600
            4   C8x C    26.5049  -18.0600
            5   C8y C    26.5049  -16.6600
            6   C8x C    25.2924  -15.9600
            7   C1y C    22.8676  -18.7600
            8   C1x C    21.6721  -18.0696
            9   C1x C    20.4596  -18.7695
            10  C1x C    20.4594  -20.1695
            11  C1x C    21.6549  -20.8599
            12  C1x C    22.8674  -20.1600
            13  C1c C    27.7360  -15.9490
            14  C6a C    28.9412  -16.6447
            15  X   Cl   22.8676  -15.9600
            16  X   Cl   27.7357  -14.5601
            17  O6a O    30.1235  -15.9619
            18  O6a O    28.9416  -18.0596
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16    1  15 1
            17   13  16 1
            18   14  17 1
            19   14  18 2
///
ENTRY       D04145                      Drug
NAME        Fendosal (USAN/INN);
            Alnovin (TN)
FORMULA     C25H19NO3
EXACT_MASS  381.1365
MOL_WEIGHT  381.4233
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 53597-27-6
            PubChem: 47206092
            ChEBI: 135595
            LigandBox: D04145
            NIKKAJI: J10.062E
ATOM        29
            1   C8x C    23.1700  -23.5200
            2   C8y C    23.1700  -24.9200
            3   C8x C    24.3600  -25.6200
            4   C8x C    25.6200  -24.9200
            5   C8y C    25.6200  -23.5200
            6   C8y C    24.3600  -22.8200
            7   C6a C    24.3600  -21.4200
            8   O6a O    23.1700  -20.7200
            9   O6a O    25.5500  -20.7200
            10  O1a O    26.8100  -22.8200
            11  N4y N    21.9800  -25.6200
            12  C8y C    20.7200  -25.0600
            13  C8x C    19.7400  -26.1100
            14  C8y C    20.4400  -27.3000
            15  C8y C    21.8400  -27.0200
            16  C8y C    20.0200  -28.6300
            17  C8y C    21.0000  -29.6800
            18  C1x C    22.3300  -29.3300
            19  C1x C    22.7500  -28.0000
            20  C8x C    18.6900  -28.9100
            21  C8x C    18.2000  -30.2400
            22  C8x C    19.1800  -31.2900
            23  C8x C    20.5100  -31.0100
            24  C8y C    20.4400  -23.7300
            25  C8x C    18.3620  -22.5021
            26  C8x C    19.0595  -23.7159
            27  C8x C    21.1837  -22.4953
            28  C8x C    20.4862  -21.2814
            29  C8x C    19.0450  -21.3022
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   16  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   17  23 2
            27   12  24 1
            28   25  26 2
            29   26  24 1
            30   27  28 1
            31   28  29 2
            32   25  29 1
            33   27  24 2
///
ENTRY       D04146                      Drug
NAME        Fenestrel (USAN)
FORMULA     C16H20O2
EXACT_MASS  244.1463
MOL_WEIGHT  244.3288
EFFICACY    Contraceptive
COMMENT     non-steroidal estrogen
DBLINKS     CAS: 7698-97-7
            PubChem: 47206093
            ChEBI: 177577
            LigandBox: D04146
            NIKKAJI: J8.962A
ATOM        18
            1   C8x C    26.9494  -27.6490
            2   C8x C    26.9494  -29.0489
            3   C8x C    28.1617  -29.7489
            4   C8x C    29.3742  -29.0489
            5   C8y C    29.3742  -27.6490
            6   C8x C    28.1617  -26.9491
            7   C2y C    30.6052  -26.9381
            8   C1y C    31.8103  -27.6337
            9   C1y C    33.0226  -26.9337
            10  C1y C    33.0226  -25.5337
            11  C1x C    31.8174  -24.8381
            12  C2x C    30.6051  -25.5381
            13  C6a C    34.2404  -24.8304
            14  C1a C    34.2541  -27.6444
            15  C1b C    31.8107  -29.0485
            16  C1a C    32.9996  -29.7348
            17  O6a O    35.4523  -25.5298
            18  O6a O    34.2401  -23.4492
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15    9  14 1
            16    8  15 1
            17   15  16 1
            18   13  17 1
            19   13  18 2
///
ENTRY       D04147                      Drug
NAME        Fenethylline hydrochloride (USAN)
FORMULA     C18H23N5O2. HCl
EXACT_MASS  377.1619
MOL_WEIGHT  377.8685
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01612  Xanthine-type central nervous system stimulant
REMARK      ATC code: N06BA10
            Chemical structure group: DG00971
EFFICACY    Stimulant (central)
INTERACTION  
DBLINKS     CAS: 1892-80-4
            PubChem: 47206094
            LigandBox: D04147
            NIKKAJI: J473.010K
ATOM        26
            1   C8y C    33.3200  -18.7600
            2   C8y C    33.3200  -20.2300
            3   C8y C    32.1300  -18.0600
            4   N4y N    34.5800  -18.3400
            5   N4y N    32.1300  -20.9300
            6   N5x N    34.5800  -20.6500
            7   N4y N    30.8700  -18.8300
            8   O5x O    32.1300  -16.7300
            9   C8x C    35.4200  -19.5300
            10  C8y C    30.8700  -20.1600
            11  C1a C    32.1300  -22.3300
            12  C1a C    29.6100  -18.1300
            13  O5x O    29.6100  -20.8600
            14  C1b C    34.5800  -16.9400
            15  C1b C    35.7924  -16.2400
            16  N1b N    36.9879  -16.9304
            17  C1c C    38.1753  -16.2449
            18  C1b C    39.3665  -16.9329
            19  C8y C    40.5560  -16.2462
            20  C1a C    38.1755  -14.8402
            21  C8x C    41.7461  -16.9335
            22  C8x C    42.9587  -16.2337
            23  C8x C    42.9589  -14.8337
            24  C8x C    41.7687  -14.1464
            25  C8x C    40.5562  -14.8462
            26  X   Cl   40.2500  -19.6000
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
///
ENTRY       D04148                      Drug
NAME        Fenfluramine hydrochloride (JAN/USAN);
            Fintepla (TN);
            Pondimin (TN)
FORMULA     C12H16F3N. HCl
EXACT_MASS  267.1002
MOL_WEIGHT  267.7183
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: A08AA02 N03AX26
            Chemical structure group: DG00103
            Product (DG00103): D07945<US>
EFFICACY    Appetite suppressant
  DISEASE   Dravet syndrome [DS:H01818]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565]; CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 404-82-0
            PubChem: 47206095
            ChEBI: 59729
            LigandBox: D04148
            NIKKAJI: J349.650C
ATOM        17
            1   C8y C    16.3100  -16.0300
            2   C8x C    15.1200  -15.3300
            3   C8x C    16.3100  -17.4300
            4   C1b C    17.5000  -15.3300
            5   C8y C    13.8600  -16.0300
            6   C8x C    15.1200  -18.1300
            7   C1c C    18.7600  -16.0300
            8   C8x C    13.8600  -17.4300
            9   C1d C    12.6700  -15.3300
            10  N1b N    19.9500  -15.3300
            11  C1a C    18.7600  -17.4300
            12  X   F    11.3400  -14.5600
            13  X   F    12.0400  -16.3800
            14  X   F    13.4400  -14.2100
            15  C1b C    21.2100  -16.0300
            16  C1a C    22.4000  -15.3300
            17  X   Cl   23.3100  -17.7800
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16    6   8 1
///
ENTRY       D04149                      Drug
NAME        Fengabine (USAN/INN)
FORMULA     C17H17Cl2NO
EXACT_MASS  321.0687
MOL_WEIGHT  322.229
EFFICACY    Antidepressant
COMMENT     GABA (gamma-aminobutyric acid) mimetic
DBLINKS     CAS: 80018-06-0
            PubChem: 47206096
            LigandBox: D04149
            NIKKAJI: J33.123F
ATOM        21
            1   C8x C    24.7800  -24.6400
            2   C8x C    24.7800  -26.0400
            3   C8x C    23.5900  -26.7400
            4   C8y C    22.3300  -26.0400
            5   C8y C    22.3300  -24.6400
            6   C8x C    23.5900  -23.9400
            7   C8x C    19.9500  -26.0400
            8   C8y C    19.9500  -24.6400
            9   C2c C    21.1400  -23.9400
            10  C8y C    18.6900  -26.7400
            11  C8x C    17.5000  -26.0400
            12  C8x C    17.5000  -24.6400
            13  C8y C    18.6900  -23.9400
            14  N2b N    21.1400  -22.5400
            15  O1a O    18.6900  -22.5400
            16  X   Cl   18.6900  -28.1400
            17  C1b C    22.3524  -21.8400
            18  X   Cl   21.1234  -26.7500
            19  C1b C    23.5479  -22.5304
            20  C1b C    24.7353  -21.8449
            21  C1a C    25.9265  -22.5329
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   13  15 1
            17   10  16 1
            18   14  17 1
            19    4  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
///
ENTRY       D04150                      Drug
NAME        Fenisorex (USAN/INN)
FORMULA     C16H16FNO
EXACT_MASS  257.1216
MOL_WEIGHT  257.3027
CLASS       Gastrointestinal agent
             DG01705  Anoretic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 34887-52-0
            PubChem: 47206097
            LigandBox: D04150
            NIKKAJI: J447.382E
ATOM        19
            1   C8y C    15.6100  -14.7700
            2   C8x C    15.6100  -13.3700
            3   C8x C    16.8700  -12.6700
            4   C8y C    18.0600  -13.3700
            5   C8y C    18.0600  -14.7700
            6   C8x C    16.8700  -15.4700
            7   C1x C    19.2500  -12.6700
            8   C1y C    20.5100  -13.3700
            9   O2x O    20.5100  -14.7700
            10  C1y C    19.2500  -15.4700
            11  C8y C    19.2500  -16.8700
            12  C1b C    21.7000  -12.6700
            13  C8x C    20.5100  -17.5700
            14  C8x C    20.5100  -18.9700
            15  C8x C    19.2500  -19.6700
            16  C8x C    18.0600  -18.9700
            17  C8x C    18.0600  -17.5700
            18  N1a N    22.8900  -13.3000
            19  X   F    14.4200  -15.4700
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Down
            13    8  12 1 #Down
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   12  18 1
            21    1  19 1
///
ENTRY       D04151                      Drug
NAME        Fenleuton (USAN/INN);
            Lofrin [veterinary] (TN)
FORMULA     C17H15FN2O3
EXACT_MASS  314.1067
MOL_WEIGHT  314.311
EFFICACY    Arachidonate 5-lipoxygenase inhibitor (veterinary)
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 141579-54-6
            PubChem: 47206098
            LigandBox: D04151
ATOM        23
            1   C8x C     4.9000  -16.3800
            2   C8y C     4.9000  -17.7800
            3   C8x C     6.1124  -18.4800
            4   C8x C     7.3249  -17.7800
            5   C8y C     7.3249  -16.3800
            6   C8x C     6.1124  -15.6800
            7   C8x C     9.7497  -17.7800
            8   C8y C     9.7497  -16.3800
            9   O2a O     8.5373  -15.6800
            10  C8x C    10.9622  -18.4800
            11  C8x C    12.1746  -17.7800
            12  C8y C    12.1746  -16.3800
            13  C8x C    10.9622  -15.6800
            14  X   F     3.6876  -18.4800
            15  C3b C    13.3911  -15.6777
            16  C3b C    14.6035  -14.9777
            17  C1c C    15.8160  -14.2777
            18  N1c N    17.0324  -14.9800
            19  C1a C    15.8160  -12.8800
            20  C5a C    18.2279  -14.2896
            21  O1b O    17.0325  -16.3798
            22  N1a N    19.4153  -14.9751
            23  O5a O    18.2280  -12.8803
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   12  15 1
            17   15  16 3
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 1
            23   20  22 1
            24   20  23 2
///
ENTRY       D04152                      Drug
NAME        Fenmetozole hydrochloride (USAN)
FORMULA     C10H10Cl2N2O. HCl
EXACT_MASS  279.9937
MOL_WEIGHT  281.5661
EFFICACY    Antidepressant, Narcotic antagonist
DBLINKS     CAS: 23712-05-2
            PubChem: 47206099
            LigandBox: D04152
            NIKKAJI: J447.383C
ATOM        16
            1   C8y C    26.3686  -15.4766
            2   C8y C    26.3686  -14.0717
            3   C8x C    27.5628  -13.3692
            4   C8x C    28.8272  -14.0717
            5   C8y C    28.8272  -15.4766
            6   C8x C    27.5628  -16.1791
            7   O2a O    30.0214  -16.1791
            8   X   Cl   25.1744  -13.3692
            9   X   Cl   25.1744  -16.1791
            10  C1b C    31.2437  -15.4865
            11  C2y C    32.4293  -16.1841
            12  N2x N    32.3794  -17.5835
            13  C1x C    33.6933  -18.0608
            14  C1x C    34.5533  -16.9587
            15  N1x N    33.7709  -15.8003
            16  X   Cl   37.3972  -15.1254
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     1   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
///
ENTRY       D04153                      Drug
NAME        Fenmetramide (USAN/INN)
FORMULA     C11H13NO2
EXACT_MASS  191.0946
MOL_WEIGHT  191.2264
EFFICACY    Antidepressant
DBLINKS     CAS: 5588-29-4
            PubChem: 47206100
            LigandBox: D04153
            NIKKAJI: J8.015B
ATOM        14
            1   C8x C    13.2300  -20.4400
            2   C8x C    13.2300  -21.8400
            3   C8x C    14.4424  -22.5400
            4   C8x C    15.6549  -21.8400
            5   C8y C    15.6549  -20.4400
            6   C8x C    14.4424  -19.7400
            7   C1y C    16.8860  -19.7290
            8   O2x O    18.0912  -20.4247
            9   C1x C    19.3035  -19.7246
            10  C5x C    19.3035  -18.3246
            11  N1x N    18.0983  -17.6289
            12  C1y C    16.8859  -18.3290
            13  O5x O    20.5214  -17.6212
            14  C1a C    15.6664  -17.6249
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 2
            15   12  14 1
///
ENTRY       D04154            Crude     Drug
NAME        Fennel oil (JP18/NF);
            Fennel oil, bitter
COMPONENT   Anethole [CPD:C10428], Estragole [CPD:C10452], d-Fenchone [CPD:C09859], d-,l-Limonene [CPD:C06078], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Camphene [CPD:C06076], gamma-Terpinene [CPD:C09900], p-Cymene [CPD:C06575], Camphor [CPD:C00808], Anisaldehyde [CPD:C10761], Phenylpropanoid, Phenylpropanoid glycoside, Benzyl alcohol [CPD:C00556], Benzyl alcohol glycoside, Phenylethanoid, Phenylethanoid glycoside, Anethole glycol glycoside, Monoterpenoid glycoside
SOURCE      Foeniculum vulgare [TAX:48038], Illicium verum [TAX:124778]
REMARK      Therapeutic category: 7143
            Product: D04154<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Apiaceae (carrot family) Fennel oil
            Major component: Anethole [CPD:C10428]
DBLINKS     CAS: 8006-84-6
            PubChem: 17398031
            NIKKAJI: J209.172K
///
ENTRY       D04155                      Drug
NAME        Fenobam (USAN)
FORMULA     C11H11ClN4O2. H2O
EXACT_MASS  284.0676
MOL_WEIGHT  284.6989
EFFICACY    Sedative-hypnotic, Metabotropic glutamate receptor antagonist
TARGET      GRM5 [HSA:2915] [KO:K04604]
DBLINKS     CAS: 63540-28-3
            PubChem: 47206101
            LigandBox: D04155
ATOM        19
            1   C8y C    24.4346  -14.7718
            2   C8x C    24.4346  -16.1715
            3   C8x C    25.6467  -16.8713
            4   C8x C    26.8588  -16.1715
            5   C8y C    26.8588  -14.7718
            6   C8x C    25.6467  -14.0721
            7   N1b N    28.0896  -14.0611
            8   C5a C    29.2944  -14.7565
            9   N1b N    30.4764  -14.0740
            10  O5a O    29.2948  -16.1711
            11  C2y C    31.6700  -14.7630
            12  N1y N    31.6623  -16.1716
            13  C1x C    32.9962  -16.6136
            14  C5x C    33.8287  -15.4817
            15  N2x N    33.0094  -14.3400
            16  O5x O    35.2134  -15.4901
            17  C1a C    30.4988  -17.0070
            18  X   Cl   23.2315  -14.0772
            19  O0  O    38.1688  -15.4799
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 2
            17   14  16 2
            18   12  17 1
            19    1  18 1
///
ENTRY       D04156                      Drug
NAME        Fenoctimine sulfate (USAN)
FORMULA     (C27H38N2. H2SO4)2. H2O
EXACT_MASS  994.5523
MOL_WEIGHT  995.3803
EFFICACY    Antisecretory (gastric acid)
DBLINKS     CAS: 69365-66-8
            PubChem: 47206102
            LigandBox: D04156
ATOM        69
            1   C8x C    19.2124  -18.5505
            2   C8x C    19.2124  -19.9551
            3   C8x C    20.4288  -20.6574
            4   C8x C    21.6453  -19.9551
            5   C8y C    21.6453  -18.5505
            6   C8x C    20.4288  -17.8482
            7   C8x C    24.0780  -19.9551
            8   C8y C    24.0780  -18.5505
            9   C1c C    22.8617  -17.8482
            10  C8x C    25.2946  -20.6574
            11  C8x C    26.5110  -19.9551
            12  C8x C    26.5110  -18.5505
            13  C8x C    25.2946  -17.8482
            14  C1y C    22.8617  -16.4435
            15  C1x C    24.0802  -15.7401
            16  C1x C    24.0802  -14.3355
            17  N1y N    22.8637  -13.6331
            18  C1x C    21.6453  -14.3367
            19  C1x C    21.6453  -15.7413
            20  C2b C    22.8637  -12.2297
            21  N2b N    24.0807  -11.5272
            22  C1b C    25.2804  -12.2198
            23  C1b C    26.4715  -11.5324
            24  C1b C    27.6667  -12.2226
            25  C1b C    28.8602  -11.5337
            26  C1b C    30.0541  -12.2232
            27  C1b C    31.2481  -11.5340
            28  C1b C    32.4419  -12.2234
            29  C1a C    33.6670  -11.5160
            30  S4a S    30.8689  -17.1790
            31  O1d O    32.2734  -17.1790
            32  O1d O    29.4645  -17.1489
            33  O1d O    30.8620  -18.5833
            34  O1d O    30.8724  -15.7744
            35  O0  O    38.0442  -15.9614
            36  C8x C    19.2124  -18.5505
            37  C8x C    19.2124  -19.9551
            38  C8x C    20.4288  -20.6574
            39  C8x C    21.6453  -19.9551
            40  C8y C    21.6453  -18.5505
            41  C8x C    20.4288  -17.8482
            42  C1c C    22.8617  -17.8482
            43  C8y C    24.0780  -18.5505
            44  C8x C    24.0780  -19.9551
            45  C8x C    25.2946  -20.6574
            46  C8x C    26.5110  -19.9551
            47  C8x C    26.5110  -18.5505
            48  C8x C    25.2946  -17.8482
            49  C1y C    22.8617  -16.4435
            50  C1x C    24.0802  -15.7401
            51  C1x C    24.0802  -14.3355
            52  N1y N    22.8637  -13.6331
            53  C1x C    21.6453  -14.3367
            54  C1x C    21.6453  -15.7413
            55  C2b C    22.8637  -12.2297
            56  N2b N    24.0807  -11.5272
            57  C1b C    25.2804  -12.2198
            58  C1b C    26.4715  -11.5324
            59  C1b C    27.6667  -12.2226
            60  C1b C    28.8602  -11.5337
            61  C1b C    30.0541  -12.2232
            62  C1b C    31.2481  -11.5340
            63  C1b C    32.4419  -12.2234
            64  C1a C    33.6670  -11.5160
            65  S4a S    30.8689  -17.1790
            66  O1d O    32.2734  -17.1790
            67  O1d O    29.4645  -17.1489
            68  O1d O    30.8620  -18.5833
            69  O1d O    30.8724  -15.7744
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   30  31 1
            33   30  32 1
            34   30  33 2
            35   30  34 2
            36   36  37 2
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   40  41 2
            41   36  41 1
            42   44  43 1
            43   43  42 1
            44   40  42 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   43  48 2
            50   42  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   49  54 1
            57   52  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   65  66 1
            68   65  67 1
            69   65  68 2
            70   65  69 2
BRACKET     1    18.9000  -21.0000   18.9000  -10.7800
            1    35.3500  -10.7800   35.3500  -21.0000
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9   8   7  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69
///
ENTRY       D04157                      Drug
NAME        Fenoterol (USAN/INN)
FORMULA     C17H21NO4
EXACT_MASS  303.1471
MOL_WEIGHT  303.3529
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: G02CA03 R03AC04 R03CC04
            Chemical structure group: DG00451
            Product (DG00451): D01428<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 13392-18-2
            PubChem: 47206103
            ChEBI: 149226
            LigandBox: D04157
            NIKKAJI: J8.104C
ATOM        22
            1   C8x C    24.7100  -16.8700
            2   C8y C    24.7100  -15.4700
            3   C8x C    23.5200  -14.7700
            4   C8x C    22.2600  -15.4700
            5   C8y C    22.2600  -16.8700
            6   C8x C    23.5200  -17.5700
            7   C1b C    21.0700  -17.5700
            8   C1c C    19.8800  -16.8700
            9   N1b N    18.6200  -17.5700
            10  C1b C    17.4300  -16.8700
            11  C1c C    16.2400  -17.5700
            12  C8y C    14.9800  -16.8700
            13  C1a C    19.8800  -15.4700
            14  O1a O    16.2400  -18.9700
            15  C8x C    14.9800  -15.4700
            16  C8y C    13.7900  -14.7700
            17  C8x C    12.6000  -15.4700
            18  C8y C    12.6000  -16.8700
            19  C8x C    13.7900  -17.5700
            20  O1a O    11.3400  -17.5700
            21  O1a O    13.7900  -13.3700
            22  O1a O    25.9000  -14.7700
BOND        23
            1    10  11 1
            2     4   5 2
            3    11  12 1
            4     5   6 1
            5     8  13 1
            6     6   1 2
            7    11  14 1
            8     5   7 1
            9     7   8 1
            10    1   2 1
            11   12  15 1
            12   15  16 2
            13   16  17 1
            14   17  18 2
            15   18  19 1
            16   19  12 2
            17    8   9 1
            18   18  20 1
            19    2   3 2
            20   16  21 1
            21    9  10 1
            22    2  22 1
            23    3   4 1
///
ENTRY       D04158                      Drug
NAME        Fenpipalone (USAN/INN)
FORMULA     C17H22N2O2
EXACT_MASS  286.1681
MOL_WEIGHT  286.3688
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 21820-82-6
            PubChem: 47206104
            LigandBox: D04158
            NIKKAJI: J11.178C
ATOM        21
            1   C8x C    24.6681  -17.4762
            2   C8x C    24.6681  -18.8792
            3   C8x C    25.8832  -19.5807
            4   C8x C    27.0983  -18.8792
            5   C8y C    27.0983  -17.4762
            6   C8x C    25.8832  -16.7746
            7   C2y C    28.3321  -16.7636
            8   C1x C    29.5399  -17.4608
            9   C1x C    30.7549  -16.7592
            10  N1y N    30.7549  -15.3561
            11  C1x C    29.5470  -14.6589
            12  C2x C    28.3320  -15.3605
            13  C1b C    31.9754  -14.6512
            14  C1b C    33.1901  -15.3522
            15  C1y C    34.3716  -14.6698
            16  C1x C    35.6797  -15.1092
            17  N1y N    36.5026  -13.9981
            18  C7x C    35.7003  -12.8721
            19  O7x O    34.3814  -13.2873
            20  C1a C    37.9367  -14.0119
            21  O6a O    36.1428  -11.5519
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   17  20 1
            23   18  21 2
///
ENTRY       D04159                      Drug
NAME        Fenprinast hydrochloride (USAN)
FORMULA     C16H16ClN5O. HCl. H2O
EXACT_MASS  383.0916
MOL_WEIGHT  384.2604
EFFICACY    Antiallergic, Bronchodilator
DBLINKS     CAS: 77482-47-4
            PubChem: 47206105
            LigandBox: D04159
ATOM        25
            1   N4y N    29.1422  -13.5398
            2   C8y C    29.1422  -14.9422
            3   N4y N    30.3567  -15.6434
            4   C8y C    31.5713  -14.9422
            5   C8y C    31.5713  -13.5398
            6   C8y C    30.3567  -12.8386
            7   N5x N    32.9051  -15.3755
            8   C8x C    33.7294  -14.2410
            9   N4x N    32.9051  -13.1064
            10  O5x O    30.3567  -11.4364
            11  C1b C    30.3567  -17.0456
            12  C8y C    29.1254  -17.7567
            13  C8x C    27.9193  -17.0604
            14  C8x C    26.7048  -17.7616
            15  C8y C    26.7049  -19.1640
            16  C8x C    27.9109  -19.8603
            17  C8x C    29.1254  -19.1591
            18  X   Cl   25.4843  -19.8689
            19  C1x C    27.8085  -13.1065
            20  C1z C    26.9841  -14.2410
            21  N2x N    27.8085  -15.3756
            22  C1a C    25.9942  -13.2511
            23  C1a C    25.9942  -15.2310
            24  X   Cl   36.8200  -14.4200
            25  O0  O    37.1700  -16.9400
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24    2  21 2
            25   20  22 1
            26   20  23 1
///
ENTRY       D04160                      Drug
NAME        Fenprostalene (USAN/INN);
            Synchrocept B (TN)
FORMULA     C23H30O6
EXACT_MASS  402.2042
MOL_WEIGHT  402.4807
EFFICACY    Luteolytic
COMMENT     Prostaglandin derivative
DBLINKS     CAS: 69381-94-8
            PubChem: 47206106
            LigandBox: D04160
            NIKKAJI: J321.041C
ATOM        29
            1   C1y C    16.5900  -17.2900
            2   C1y C    16.5900  -15.8900
            3   C1y C    15.2600  -15.4700
            4   C1x C    14.4200  -16.5900
            5   C1y C    15.2600  -17.7100
            6   O1a O    14.8400  -19.0400
            7   O1a O    14.8400  -14.1400
            8   C2b C    17.9900  -17.2900
            9   C2b C    18.6900  -18.4800
            10  C1c C    20.0900  -18.4800
            11  O1a O    20.7900  -19.6700
            12  C1b C    20.7900  -17.2900
            13  O2a O    22.1900  -17.2900
            14  C8y C    22.8900  -18.4800
            15  C8x C    24.2900  -18.4800
            16  C8x C    24.9900  -19.7400
            17  C8x C    24.2900  -20.9300
            18  C8x C    22.8900  -20.9300
            19  C8x C    22.1900  -19.7400
            20  C1b C    17.9900  -15.8900
            21  C2b C    18.6900  -14.7000
            22  C0  C    20.0900  -14.7000
            23  C2b C    21.4900  -14.7000
            24  C1b C    22.7500  -14.0000
            25  C1b C    23.9400  -14.7000
            26  C7a C    25.2000  -14.0000
            27  O7a O    26.3900  -14.7000
            28  C1a C    27.5800  -14.0000
            29  O6a O    25.2000  -12.6000
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     1   8 1 #Down
            9     8   9 2
            10    9  10 1
            11   10  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    2  20 1 #Up
            22   20  21 1
            23   21  22 2
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   26  29 2
///
ENTRY       D04161                      Drug
NAME        Fenquizone (USAN/INN)
FORMULA     C14H12ClN3O3S
EXACT_MASS  337.0288
MOL_WEIGHT  337.7814
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA13
            Chemical structure group: DG00270
EFFICACY    Diuretic
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 20287-37-0
            PubChem: 47206107
            LigandBox: D04161
            NIKKAJI: J10.959B
ATOM        22
            1   C8y C    17.3600  -18.8300
            2   C8y C    17.3600  -20.2300
            3   C8x C    18.5724  -20.9300
            4   C8y C    19.7849  -20.2300
            5   C8y C    19.7849  -18.8300
            6   C8x C    18.5724  -18.1300
            7   C5x C    20.9973  -20.9300
            8   N1x N    22.2097  -20.2300
            9   C1y C    22.2097  -18.8300
            10  N1x N    20.9973  -18.1300
            11  O5x O    20.9973  -22.3300
            12  C8y C    23.4073  -18.1385
            13  C8x C    24.5956  -18.8245
            14  C8x C    25.8080  -18.1245
            15  C8x C    25.8080  -16.7245
            16  C8x C    24.6197  -16.0385
            17  C8x C    23.4073  -16.7385
            18  X   Cl   16.1476  -18.1300
            19  S4a S    16.1476  -20.9300
            20  N1a N    14.9521  -20.2396
            21  O3c O    15.1576  -21.9199
            22  O3c O    17.1375  -21.9199
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    1  18 1
            21    2  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2
///
ENTRY       D04162                      Drug
NAME        Fenretinide (USAN/INN)
FORMULA     C26H33NO2
EXACT_MASS  391.2511
MOL_WEIGHT  391.5457
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
EFFICACY    Antineoplastic
COMMENT     A synthetic derivative of all-trans-Retinoic acid [DR:D00094]
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
DBLINKS     CAS: 65646-68-6
            PubChem: 47206108
            ChEBI: 42588
            PDB-CCD: FEN
            LigandBox: D04162
            NIKKAJI: J23.263G
ATOM        29
            1   C1x C     9.3800  -20.6500
            2   C1x C     9.3800  -22.0500
            3   C1x C    10.5924  -22.7500
            4   C2y C    11.8049  -22.0500
            5   C2y C    11.8049  -20.6500
            6   C1z C    10.5924  -19.9500
            7   C1a C    11.5824  -18.9601
            8   C1a C     9.6025  -18.9601
            9   C1a C    13.0360  -22.7610
            10  C2b C    13.0360  -19.9390
            11  C2b C    14.2412  -20.6347
            12  C2c C    15.4235  -19.9519
            13  C2b C    16.6175  -20.6412
            14  C2b C    17.8054  -19.9552
            15  C1a C    15.4235  -18.5502
            16  C2b C    18.9965  -20.6429
            17  C2c C    20.1859  -19.9561
            18  C2b C    21.3762  -20.6434
            19  C5a C    22.5661  -19.9563
            20  C1a C    20.1860  -18.5502
            21  N1b N    23.7562  -20.6435
            22  O5a O    22.5661  -18.5502
            23  C8y C    24.9461  -19.9564
            24  C8x C    26.1362  -20.6435
            25  C8x C    27.3486  -19.9435
            26  C8y C    27.3487  -18.5435
            27  C8x C    26.1586  -17.8564
            28  C8x C    24.9461  -18.5564
            29  O1a O    28.5741  -17.8358
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     6   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   12  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   17  20 1
            21   19  21 1
            22   19  22 2
            23   21  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   26  29 1
///
ENTRY       D04163                      Drug
NAME        Fenspiride hydrochloride (USAN)
FORMULA     C15H20N2O2. HCl
EXACT_MASS  296.1292
MOL_WEIGHT  296.7924
REMARK      ATC code: R03BX01 R03DX03
            Chemical structure group: DG01059
EFFICACY    Anti-inflammatory, Bronchodilator
DBLINKS     CAS: 5053-08-7
            PubChem: 47206109
            LigandBox: D04163
            NIKKAJI: J327.466G
ATOM        20
            1   C8x C    25.7178  -17.2827
            2   C8x C    25.7178  -18.6869
            3   C8x C    26.9338  -19.3891
            4   C8x C    28.1500  -18.6869
            5   C8y C    28.1500  -17.2827
            6   C8x C    26.9338  -16.5806
            7   C1b C    29.3848  -16.5696
            8   C1b C    30.5936  -17.2674
            9   N1y N    31.7795  -16.5825
            10  C1x C    32.9771  -17.2739
            11  C1x C    34.1931  -16.5718
            12  C1z C    34.1931  -15.1676
            13  C1x C    32.9956  -14.4762
            14  C1x C    31.7795  -15.1783
            15  C1x C    35.5403  -15.5667
            16  N1x N    36.3350  -14.4089
            17  C7x C    35.4797  -13.2953
            18  O7x O    34.1562  -13.7647
            19  O6a O    35.8707  -11.9719
            20  X   Cl   36.8813  -17.3529
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 1
            21   17  19 2
///
ENTRY       D04164                      Drug
NAME        Fenticlor (USAN/INN)
FORMULA     C12H8Cl2O2S
EXACT_MASS  285.9622
MOL_WEIGHT  287.1617
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 97-24-5
            PubChem: 47206110
            ChEBI: 556580
            LigandBox: D04164
            NIKKAJI: J4.947F
ATOM        17
            1   C8x C    10.4300  -17.4300
            2   C8x C    10.4300  -18.8300
            3   C8y C    11.6424  -19.5300
            4   C8x C    12.8549  -18.8300
            5   C8y C    12.8549  -17.4300
            6   C8y C    11.6424  -16.7300
            7   C8x C    15.2797  -18.8300
            8   C8y C    15.2797  -17.4300
            9   S2a S    14.0673  -16.7300
            10  C8y C    16.4922  -19.5300
            11  C8x C    17.7046  -18.8300
            12  C8x C    17.7046  -17.4300
            13  C8y C    16.4922  -16.7300
            14  O1a O    16.4922  -15.3303
            15  O1a O    11.6424  -15.3302
            16  X   Cl   11.6424  -20.9298
            17  X   Cl   16.4922  -20.9297
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16    6  15 1
            17    3  16 1
            18   10  17 1
///
ENTRY       D04165                      Drug
NAME        Fenyripol hydrochloride (USAN)
FORMULA     C12H13N3O. HCl
EXACT_MASS  251.0825
MOL_WEIGHT  251.7121
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 2441-88-5
            PubChem: 47206111
            LigandBox: D04165
ATOM        17
            1   C8x C    11.6900  -17.2900
            2   C8x C    11.6900  -18.6900
            3   C8x C    12.9024  -19.3900
            4   N5x N    14.1149  -18.6900
            5   C8y C    14.1149  -17.2900
            6   N5x N    12.9024  -16.5900
            7   N1b N    15.3460  -16.5790
            8   C1b C    16.5512  -17.2747
            9   C1c C    17.7335  -16.5919
            10  C8y C    18.9275  -17.2812
            11  O1a O    17.7335  -15.1902
            12  C8x C    18.9276  -18.6897
            13  C8x C    20.1401  -19.3896
            14  C8x C    21.3525  -18.6895
            15  C8x C    21.3523  -17.2809
            16  C8x C    20.1398  -16.5811
            17  X   Cl   23.9400  -17.2900
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
///
ENTRY       D04166                      Drug
NAME        Ferric chloride Fe 59 (USAN)
FORMULA     FeCl3
EXACT_MASS  163.8414
MOL_WEIGHT  162.204
EFFICACY    Radioactive agent
DBLINKS     CAS: 18497-67-1
            PubChem: 47206112
ATOM        4
            1   Z   Fe   20.6500  -15.1200
            2   X   Cl   20.6500  -13.7200
            3   X   Cl   19.4376  -16.1700
            4   X   Cl   21.8624  -16.1700
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       D04167                      Drug
NAME        Ferric fructose (USAN/INN)
EFFICACY    Hematinic, Supplement (iron)
DBLINKS     CAS: 12286-76-9
            PubChem: 47206113
///
ENTRY       D04168                      Drug
NAME        Ferric oxide (NF)
REMARK      Same as: C19424
EFFICACY    Pharmaceutic aid (color)
COMMENT     Component of Fesin (TN)
DBLINKS     CAS: 1309-37-1
            PubChem: 47206114
            ChEBI: 50819
            NIKKAJI: J44.888E
///
ENTRY       D04169                      Drug
NAME        Ferriclate calcium sodium (USAN);
            Calcium sodium Ferriclate (INN);
            Kelfer (TN)
EFFICACY    Hematinic, Supplement (iron)
DBLINKS     CAS: 34150-62-4
            PubChem: 47206115
///
ENTRY       D04170                      Drug
NAME        Ferristene (USAN);
            Dynospheres M-035 (TN)
REMARK      ATC code: V08CB02
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 155773-56-1
            PubChem: 47206116
///
ENTRY       D04171                      Drug
NAME        Ferrous citrate Fe 59 (USAN);
            Ferrous citrate, Fe-59 (TN)
FORMULA     (C6H5O7)2. 3Fe
EXACT_MASS  548.8118
MOL_WEIGHT  545.7344
EFFICACY    Radioactive agent
DBLINKS     CAS: 64521-35-3
            PubChem: 47206117
            LigandBox: D04171
ATOM        29
            1   C1d C    20.1888  -17.6320
            2   C1b C    18.9775  -18.3283
            3   C1b C    21.4000  -18.3223
            4   C6a C    20.8792  -16.4148
            5   O1a O    19.4806  -16.4148
            6   C6a C    17.7720  -17.6378
            7   C6a C    21.3883  -19.7209
            8   O6a O    20.1711  -15.1978 #-
            9   O6a O    22.2836  -16.4148
            10  O6a O    16.5609  -18.3400 #-
            11  O6a O    17.7603  -16.2393
            12  O6a O    22.5996  -20.4231 #-
            13  O6a O    20.1711  -20.4172
            14  Z   Fe   27.7899  -17.7799 #2+
            15  C1d C    20.1888  -17.6320
            16  C1b C    18.9775  -18.3283
            17  C6a C    17.7720  -17.6378
            18  O6a O    16.5609  -18.3400 #-
            19  O6a O    17.7603  -16.2393
            20  C1b C    21.4000  -18.3223
            21  C6a C    21.3883  -19.7209
            22  O6a O    22.5996  -20.4231 #-
            23  O6a O    20.1711  -20.4172
            24  C6a C    20.8792  -16.4148
            25  O6a O    20.1711  -15.1978 #-
            26  O6a O    22.2836  -16.4148
            27  O1a O    19.4806  -16.4148
            28  Z   Fe   27.7899  -17.7799 #2+
            29  Z   Fe   27.7899  -17.7799 #2+
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   15  16 1
            14   15  20 1
            15   15  24 1
            16   15  27 1
            17   16  17 1
            18   20  21 1
            19   24  25 1
            20   24  26 2
            21   17  18 1
            22   17  19 2
            23   21  22 1
            24   21  23 2
BRACKET     1    15.7500  -21.5600   15.7500  -14.0700
            1    24.1500  -14.0700   24.1500  -21.5600
            1  2
  ORIGINAL  1    1   2   6  10  11   3   7  12  13   4   8   9   5
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
            2    26.6700  -18.7600   26.6700  -16.5200
            2    29.5400  -16.5200   29.5400  -18.7600
            2  3
  ORIGINAL  2   14
  REPEAT    2   28  29
///
ENTRY       D04172                      Drug
NAME        Ferrous sulfate, dried (USP);
            Ferrous sulfate hydrate;
            Fero-gradumet (TN);
            Tetucur (TN)
FORMULA     SO4. Fe. xH2O
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Therapeutic category: 3222
            ATC code: B03AA07 B03AD03
            Chemical structure group: DG00174
            Product (DG00174): D04172<JP>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Component of Mediatric (TN)
INTERACTION  
DBLINKS     CAS: 13463-43-9
            PubChem: 47206118
            ChEBI: 75834
            LigandBox: D04172
            NIKKAJI: J388.288H
ATOM        7
            1   S4a S    10.2200   -7.9100
            2   O1d O    10.2200   -6.5100
            3   O1d O    10.2200   -9.3100
            4   O1d O    11.6200   -7.9100 #-
            5   O1d O     8.8200   -7.9100 #-
            6   Z   Fe   14.1400   -7.9800 #2+
            7   O0  O    19.2500   -7.8400
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
BRACKET     1    17.2900   -8.7500   17.2900   -7.1400
            1    19.9500   -7.1400   19.9500   -8.7500
            1  x
  ORIGINAL  1    7
  REPEAT    1 
///
ENTRY       D04173                      Drug
NAME        Ferrous sulfate Fe 59 (USAN)
FORMULA     SO4. Fe
EXACT_MASS  154.8866
MOL_WEIGHT  151.9076
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47206119
            LigandBox: D04173
ATOM        6
            1   S4a S    18.3400  -17.7800
            2   O1d O    18.3400  -16.3800
            3   O1d O    18.3400  -19.1800
            4   O1d O    19.7400  -17.7800 #-
            5   O1d O    16.9400  -17.7800 #-
            6   Z   Fe   22.2600  -17.8500 #2+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       D04174                      Drug
NAME        Fertirelin acetate (USAN)
FORMULA     C55H76N16O12. C2H4O2
EXACT_MASS  1212.604
MOL_WEIGHT  1213.3439
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Chemical structure group: DG01346
EFFICACY    Gonadotropin-releasing hormone receptor agonist (veterinary)
COMMENT     LHRH-release-stimulating peptide
            Hormone (gonadotropin-releasing), veterinary
TARGET      GNRHR [KO:K04280]
INTERACTION  
DBLINKS     CAS: 106756-71-2
            PubChem: 47206120
            LigandBox: D04174
ATOM        87
            1   C1a C    36.0354  -22.4886
            2   C6a C    37.2268  -21.7878
            3   O6a O    38.4181  -22.4886
            4   O6a O    37.2268  -20.4563
            5   C1y C     5.2562  -17.0875
            6   C5a C     6.5168  -17.7878
            7   N1b N     7.7073  -17.0875
            8   C1c C     8.8978  -17.7878
            9   C5a C    10.1584  -17.0875
            10  N1b N    11.3489  -17.7878
            11  C1c C    12.5394  -17.0875
            12  C5a C    13.8000  -17.7878
            13  N1b N    14.9905  -17.0875
            14  C1c C    16.1811  -17.7878
            15  C5a C    17.3716  -17.0875
            16  N1b N    18.6322  -17.7878
            17  C1c C    19.8227  -17.0875
            18  C5a C    21.0132  -17.7878
            19  N1b N    22.2738  -17.0875
            20  C1b C    23.5343  -17.7878
            21  C5a C    24.7249  -17.0875
            22  N1b N    25.9854  -17.7878
            23  C1c C    27.1760  -17.0875
            24  C5a C    28.3665  -17.7878
            25  N1b N    29.6271  -17.0875
            26  C1c C    30.8176  -17.7878
            27  C5a C    32.0081  -17.0875
            28  N1y N    33.2687  -17.7878
            29  O5a O    32.0081  -15.6868
            30  C1b C    30.8176  -19.1884
            31  C1y C    34.6693  -17.7878
            32  C1x C    35.1595  -19.1184
            33  C1x C    34.1091  -19.9587
            34  C1x C    32.8485  -19.1184
            35  O5a O    28.3665  -19.1884
            36  C1b C    27.1760  -15.6868
            37  C1c C    28.3665  -14.9865
            38  C1a C    29.5570  -15.6868
            39  C1a C    28.3665  -13.5859
            40  O5a O    24.7249  -15.6868
            41  O5a O    21.0132  -19.1884
            42  C1b C    19.8227  -15.6868
            43  C8y C    21.0833  -14.9865
            44  C8x C    22.2738  -15.6868
            45  C8x C    23.4643  -14.9865
            46  C8y C    23.4643  -13.5859
            47  C8x C    22.2738  -12.8856
            48  C8x C    21.0833  -13.5859
            49  O1a O    24.7249  -12.8856
            50  O5a O    17.3716  -15.6868
            51  C1b C    16.1811  -19.1884
            52  O1a O    14.9905  -19.8887
            53  O5a O    13.8000  -19.1884
            54  C1b C    12.5394  -15.6868
            55  C8y C    13.7300  -14.9865
            56  C8x C    14.9205  -15.8269
            57  N4x N    16.0410  -14.9165
            58  C8y C    15.5508  -13.6559
            59  C8y C    14.1502  -13.6559
            60  C8x C    16.2511  -12.3253
            61  C8x C    15.4808  -11.2048
            62  C8x C    14.0801  -11.2048
            63  C8x C    13.4499  -12.4654
            64  O5a O    10.1584  -15.6868
            65  C1b C     8.8978  -19.1884
            66  C8y C    10.0884  -19.9587
            67  C8x C    10.0884  -21.2893
            68  N5x N    11.3489  -21.7795
            69  C8x C    12.2593  -20.7291
            70  N4x N    11.4890  -19.5385
            71  O5a O     6.5168  -19.1884
            72  C1x C     5.2562  -15.6868
            73  C1x C     3.9956  -15.2666
            74  C5x C     3.1553  -16.3871
            75  N1x N     3.9256  -17.5076
            76  O5x O     1.7546  -16.3871
            77  C1b C    29.6271  -19.8887
            78  C1b C    29.6271  -21.2893
            79  N1b N    28.4365  -21.9896
            80  C2c C    27.2460  -21.2893
            81  N1a N    26.0555  -21.9896
            82  N2a N    27.2460  -19.8887
            83  C5a C    35.8598  -17.0875
            84  N1b N    37.0504  -17.7878
            85  O5a O    35.8598  -15.6868
            86  C1b C    38.3109  -17.0875
            87  C1a C    39.5015  -17.7878
BOND        91
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 2
            28   26  30 1 #Down
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   28  34 1
            34   24  35 2
            35   23  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   37  39 1
            39   21  40 2
            40   18  41 2
            41   17  42 1 #Up
            42   42  43 1
            43   43  44 2
            44   44  45 1
            45   45  46 2
            46   46  47 1
            47   47  48 2
            48   43  48 1
            49   46  49 1
            50   15  50 2
            51   14  51 1 #Down
            52   51  52 1
            53   12  53 2
            54   11  54 1 #Up
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   55  59 1
            61   58  60 2
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   59  63 2
            66    9  64 2
            67    8  65 1 #Down
            68   65  66 1
            69   66  67 2
            70   67  68 1
            71   68  69 2
            72   69  70 1
            73   66  70 1
            74    6  71 2
            75    5  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  75 1
            80   74  76 2
            81   30  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   80  82 2
            87   83  84 1
            88   31  83 1 #Down
            89   83  85 2
            90   84  86 1
            91   86  87 1
///
ENTRY       D04175                      Drug
NAME        Ferumoxsil (USP);
            Gastromark (TN)
REMARK      ATC code: V08CB01
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     PubChem: 47206121
///
ENTRY       D04176                      Drug
NAME        Ferumoxtran-10 (USAN);
            Combidex (TN)
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 189047-99-2
            PubChem: 47206122
///
ENTRY       D04177                      Drug
NAME        Ferumoxytol (USAN);
            Feraheme (TN);
            Rienso (TN)
FORMULA     Fe5874O8752. C11719H18682O9933Na414
EXACT_MASS  796400.7815
MOL_WEIGHT  796083.8119
REMARK      Product: D04177<US>
EFFICACY    Anti-anemic, Diagnostic aid (contrast medium)
COMMENT     Treatment of iron deficiency anemia
DBLINKS     CAS: 722492-56-0
            PubChem: 47206123
///
ENTRY       D04178                      Drug
NAME        Fetoxylate hydrochloride (USAN)
FORMULA     C36H36N2O3. HCl
EXACT_MASS  580.2493
MOL_WEIGHT  581.1436
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 23607-71-8
            PubChem: 47206124
            LigandBox: D04178
            NIKKAJI: J244.546H
ATOM        42
            1   C8x C     4.6900  -21.4900
            2   C8x C     4.6900  -22.8900
            3   C8x C     5.9024  -23.5900
            4   C8x C     7.1149  -22.8900
            5   C8y C     7.1149  -21.4900
            6   C8x C     5.9024  -20.7900
            7   C8x C     9.5397  -22.8900
            8   C8y C     9.5397  -21.4900
            9   C1d C     8.3273  -20.7900
            10  C8x C    10.7522  -23.5900
            11  C8x C    11.9646  -22.8900
            12  C8x C    11.9646  -21.4900
            13  C8x C    10.7522  -20.7900
            14  C1b C     8.3273  -19.3900
            15  C1b C     9.5418  -18.6888
            16  N1y N     9.5418  -17.2902
            17  C1x C    10.7379  -16.5995
            18  C1x C    10.7378  -15.1995
            19  C1z C     9.5253  -14.4996
            20  C1x C     8.3292  -15.1903
            21  C1x C     8.3293  -16.5903
            22  C7a C     9.5252  -13.0900
            23  O6a O     8.3088  -12.3878
            24  O7a O    10.7337  -12.3922
            25  C1b C    11.9273  -13.0815
            26  C1b C    13.1155  -12.3954
            27  O2a O    14.3064  -13.0831
            28  C3b C     7.1149  -20.0900
            29  N3a N     5.9024  -19.3900
            30  C8y C     7.4029  -13.5196
            31  C8x C     7.4029  -12.1196
            32  C8x C     6.1904  -11.4196
            33  C8x C     4.9780  -12.1196
            34  C8x C     4.9780  -13.5196
            35  C8x C     6.1904  -14.2196
            36  C8y C    15.4960  -12.3961
            37  C8x C    16.6862  -13.0834
            38  C8x C    17.8987  -12.3834
            39  C8x C    17.8987  -10.9834
            40  C8x C    16.7084  -10.2962
            41  C8x C    15.4960  -10.9961
            42  X   Cl   14.5600  -19.1800
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30    9  28 1
            31   28  29 3
            32   19  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   27  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
///
ENTRY       D04179                      Drug
NAME        Fezolamine fumarate (USAN)
FORMULA     C20H23N3. C4H4O4
EXACT_MASS  421.2002
MOL_WEIGHT  421.4889
EFFICACY    Antidepressant
DBLINKS     CAS: 80410-37-3
            PubChem: 47206125
            LigandBox: D04179
ATOM        31
            1   C8y C    25.3654  -16.7012
            2   C8y C    26.7685  -16.7012
            3   N5x N    27.2021  -15.3667
            4   N4y N    26.0670  -14.5419
            5   C8x C    24.9318  -15.3667
            6   C1b C    26.0670  -13.1231
            7   C1b C    27.2821  -12.4215
            8   C1b C    28.4803  -13.1135
            9   N1c N    29.6704  -12.4265
            10  C1a C    30.8643  -13.1160
            11  C1a C    29.6706  -11.0186
            12  C8y C    24.6654  -17.9137
            13  C8y C    27.4685  -17.9137
            14  C8x C    23.2400  -17.9135
            15  C8x C    22.5399  -19.1259
            16  C8x C    23.2398  -20.3384
            17  C8x C    24.6652  -20.3385
            18  C8x C    25.3653  -19.1261
            19  C8x C    26.7590  -19.1432
            20  C8x C    27.4593  -20.3555
            21  C8x C    28.8593  -20.3552
            22  C8x C    29.5688  -19.1256
            23  C8x C    28.8685  -17.9134
            24  C6a C    32.5853  -16.4944
            25  C2b C    33.7930  -17.1946
            26  O6a O    31.3776  -17.1946
            27  O6a O    32.5853  -15.1001
            28  C2b C    35.0066  -16.4944
            29  C6a C    36.2143  -17.1946
            30  O6a O    37.4219  -16.4944
            31  O6a O    36.2143  -18.5890
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    1  12 1
            13    2  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   13  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   13  23 1
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 2
            30   28  29 1
            31   29  30 1
            32   29  31 2
///
ENTRY       D04180                      Drug
NAME        Fiacitabine (USAN/INN)
FORMULA     C9H11FIN3O4
EXACT_MASS  370.9778
MOL_WEIGHT  371.1042
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
EFFICACY    Antiviral, DNA polymerase inhibitor
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 69123-90-6
            PubChem: 47206126
            LigandBox: D04180
            NIKKAJI: J22.241K
ATOM        18
            1   C1y C    30.9659  -16.1560
            2   N4y N    32.3015  -15.7227
            3   O2x O    29.8297  -15.3301
            4   C1y C    30.5326  -17.4858
            5   C8y C    33.4838  -16.4451
            6   C8x C    32.2515  -14.3171
            7   C1y C    28.6932  -16.1560
            8   C1y C    29.1267  -17.4858
            9   X   F    31.3526  -18.6223
            10  N5x N    34.7148  -15.7695
            11  O5x O    33.4525  -17.8464
            12  C8y C    33.4824  -13.6414
            13  C1b C    27.3577  -15.7227
            14  O1a O    28.3066  -18.6223
            15  C8y C    34.7461  -14.3681
            16  O1a O    26.3208  -16.6656
            17  N1a N    35.9783  -13.6983
            18  X   I    33.4429  -12.2725
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17    7   8 1
            18   12  15 1
            19   12  18 1
///
ENTRY       D04181                      Drug
NAME        Fialuridine (USAN/INN)
FORMULA     C9H10FIN2O5
EXACT_MASS  371.9618
MOL_WEIGHT  372.089
EFFICACY    Antiviral, DNA polymerase inhibitor
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 69123-98-4
            PubChem: 47206127
            LigandBox: D04181
            NIKKAJI: J61.759H
ATOM        18
            1   C1y C    30.9660  -16.1561
            2   N4y N    32.3016  -15.7228
            3   O2x O    29.8298  -15.3302
            4   C1y C    30.5327  -17.4859
            5   C8y C    33.4938  -16.4277
            6   C8x C    32.3011  -14.3165
            7   C1y C    28.6933  -16.1561
            8   C1y C    29.1268  -17.4859
            9   X   F    31.3527  -18.6224
            10  N4x N    34.7149  -15.7345
            11  O5x O    33.4826  -17.8293
            12  C8y C    33.5221  -13.6233
            13  C1b C    27.3578  -15.7228
            14  O1a O    28.3067  -18.6224
            15  C8y C    34.7262  -14.3328
            16  O1a O    26.3209  -16.6657
            17  O5x O    35.9487  -13.6454
            18  X   I    33.5331  -12.2541
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
            19   12  18 1
///
ENTRY       D04182                      Drug
NAME        Fibrinogen I 125 (USAN);
            Fibrinogen (125I) (INN);
            Ibrin (TN)
REMARK      ATC code: V09GB01
EFFICACY    Diagnostic aid (vascular patency), Radioactive agent
DBLINKS     PubChem: 47206128
///
ENTRY       D04183                      Drug
NAME        Fidexaban (USAN/INN)
FORMULA     C25H24F2N6O5
EXACT_MASS  526.1776
MOL_WEIGHT  526.4921
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Anticoagulant, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 183305-24-0
            PubChem: 47206129
            PDB-CCD: Z34
            LigandBox: D04183
ATOM        38
            1   N5x N    31.8214  -16.1552
            2   C8y C    31.8214  -17.5592
            3   C8y C    33.0373  -18.2611
            4   C8y C    34.2532  -17.5592
            5   C8y C    34.2532  -16.1552
            6   C8y C    33.0373  -15.4532
            7   O2a O    33.0373  -14.0494
            8   X   F    35.4878  -15.4421
            9   N1c N    35.4878  -18.2722
            10  X   F    33.0373  -19.6649
            11  O2a O    30.6056  -18.2611
            12  C8y C    29.4067  -17.5688
            13  C1b C    36.6965  -17.5745
            14  C1a C    35.4875  -19.6650
            15  C6a C    37.8821  -18.2592
            16  O6a O    39.0795  -17.5680
            17  O6a O    37.8821  -19.6649
            18  C8x C    29.4066  -16.1555
            19  C8x C    28.1907  -15.4535
            20  C8x C    26.9749  -16.1555
            21  C8y C    26.9749  -17.5689
            22  C8x C    28.1907  -18.2708
            23  C8y C    34.2363  -13.3570
            24  C8x C    35.4269  -14.0444
            25  C8y C    36.6427  -13.3425
            26  C8x C    36.6428  -11.9385
            27  C8x C    35.4522  -11.2511
            28  C8y C    34.2364  -11.9530
            29  O1a O    32.9952  -11.2363
            30  C2c C    37.8774  -14.0554
            31  N1a N    39.0818  -13.3601
            32  N2a N    37.8773  -15.4531
            33  C2y C    25.7653  -18.2672
            34  N1y N    24.4551  -17.8049
            35  C1x C    23.6110  -18.9080
            36  C1x C    24.3993  -20.0516
            37  N2x N    25.7305  -19.6554
            38  C1a C    24.4551  -16.4049
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    3  10 1
            11    2  11 1
            12   11  12 1
            13    9  13 1
            14    9  14 1
            15   13  15 1
            16   15  16 1
            17   15  17 2
            18   12  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   12  22 1
            24    7  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   28  29 1
            32   25  30 1
            33   30  31 1
            34   30  32 2
            35   21  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  37 2
            41   34  38 1
///
ENTRY       D04184                      Drug
NAME        Fiduxosin hydrochloride (USAN)
FORMULA     C30H29N5O4S. HCl
EXACT_MASS  591.1707
MOL_WEIGHT  592.1083
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
EFFICACY    Antidysuria, alpha1-Adrenergic receptor antagonist
COMMENT     Treatment of benign prostatic hyperplasia
TARGET      ADRA1A [HSA:148] [KO:K04135]
INTERACTION  
DBLINKS     CAS: 208992-74-9
            PubChem: 47206130
            LigandBox: D04184
ATOM        41
            1   C8x C     5.3703   -2.9865
            2   C8y C     5.3703   -4.3849
            3   N5x N     6.5589   -5.0840
            4   C8y C     7.8173   -4.3849
            5   C8y C     7.8173   -2.9865
            6   N5x N     6.5589   -2.2874
            7   C8y C     9.1458   -4.8043
            8   C8y C     9.9148   -3.6857
            9   S2x S     9.1458   -2.5670
            10  C8y C    11.3132   -3.6857
            11  N4y N    12.0124   -4.8743
            12  C8y C    11.3132   -6.0629
            13  N4x N     9.9148   -6.0629
            14  C8y C     4.1588   -5.0778
            15  C8x C     2.9424   -4.3687
            16  C8x C     1.7270   -5.0636
            17  C8x C     1.7211   -6.4636
            18  C8x C     2.9376   -7.1727
            19  C8x C     4.1529   -6.4778
            20  O5x O    12.0044   -2.4777
            21  O5x O    12.0263   -7.3102
            22  C1b C    13.4124   -4.8743
            23  C1b C    14.1302   -6.1181
            24  C1b C    15.5397   -6.1185
            25  C1b C    16.2271   -7.3098
            26  N1y N    17.6397   -7.3104
            27  C1x C    18.4479   -8.4234
            28  C1y C    19.7562   -7.9986
            29  C1y C    19.7565   -6.6231
            30  C1x C    18.4484   -6.1978
            31  C1x C    20.9684   -8.6988
            32  O2x O    22.1810   -7.9991
            33  C8y C    22.1813   -6.6236
            34  C8y C    20.9690   -5.9234
            35  C8x C    23.3939   -5.9239
            36  C8x C    23.3942   -4.5239
            37  C8x C    22.1819   -3.8236
            38  C8y C    20.9693   -4.5234
            39  O2a O    19.7915   -3.8433
            40  C1a C    18.5901   -4.5369
            41  X   Cl    7.2800   -8.0500
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   7 1
            16    2  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   14  19 1
            23   10  20 2
            24   12  21 2
            25   11  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1
            35   28  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   29  34 1
            40   33  35 2
            41   35  36 1
            42   36  37 2
            43   37  38 1
            44   34  38 2
            45   38  39 1
            46   39  40 1
///
ENTRY       D04185                      Drug
NAME        Filaminast (USAN/INN)
FORMULA     C15H20N2O4
EXACT_MASS  292.1423
MOL_WEIGHT  292.3303
EFFICACY    Antiasthmatic, Phosphodiesterase IV inhibitor
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 141184-34-1
            PubChem: 47206131
            PDB-CCD: FIL
            LigandBox: D04185
ATOM        21
            1   C8x C    28.2767  -13.7248
            2   C8y C    28.2767  -15.1308
            3   C8y C    29.4943  -15.8338
            4   C8x C    30.7120  -15.1308
            5   C8y C    30.7120  -13.7248
            6   C8x C    29.4943  -13.0218
            7   O2a O    27.0591  -15.8338
            8   C1a C    25.8585  -15.1404
            9   O2a O    29.4943  -17.2396
            10  C1y C    28.2599  -17.9525
            11  C2c C    31.9484  -13.0108
            12  C1x C    26.9314  -17.5436
            13  C1x C    26.1286  -18.6838
            14  C1x C    26.9651  -19.7996
            15  C1x C    28.2847  -19.3490
            16  N2b N    33.1587  -13.7094
            17  C1a C    31.9481  -11.6159
            18  O7a O    34.3461  -13.0237
            19  C7a C    35.5452  -13.7160
            20  N1a N    36.7381  -13.0270
            21  O6a O    35.5454  -15.1305
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11    5  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   11  16 2
            18   11  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       D04186                      Drug
NAME        Filipin (USAN)
FORMULA     C35H58O11
EXACT_MASS  654.3979
MOL_WEIGHT  654.8284
SOURCE      Streptomyces filipinensis [TAX:66887]
EFFICACY    Antifungal
COMMENT     Polyenes
            Fungi membrane disruptor.
DBLINKS     CAS: 480-49-9
            PubChem: 47206132
            ChEBI: 83267
            LigandBox: D04186
            NIKKAJI: J755.176B J9.394G
ATOM        46
            1   C1c C    27.6667  -13.8705
            2   C1b C    30.0477  -13.8705
            3   C1c C    28.8572  -13.1702
            4   C1b C    32.4988  -13.8705
            5   C1c C    31.3083  -13.1702
            6   C1b C    34.9499  -13.8705
            7   C1c C    33.7594  -13.1702
            8   C1b C    37.4009  -13.8705
            9   C1c C    36.1404  -13.1702
            10  C1c C    39.8520  -15.2711
            11  C1b C    39.8520  -13.8705
            12  C1c C    38.5915  -13.1702
            13  C1c C    26.4061  -13.1702
            14  C1b C    25.2156  -13.8705
            15  O1a O    38.5915  -11.7696
            16  O1a O    36.1404  -11.7696
            17  O1a O    33.7594  -11.7696
            18  O1a O    31.3083  -11.7696
            19  O1a O    28.8572  -11.7696
            20  C1b C    41.0425  -15.9714
            21  O1a O    26.4061  -11.7696
            22  C1b C    24.0251  -13.1702
            23  C1b C    22.8346  -13.8705
            24  C1b C    21.6440  -13.1702
            25  C1a C    20.4535  -13.8705
            26  O7a O    26.4062  -15.9714
            27  O1a O    38.5915  -15.9714
            28  C1c C    41.0425  -17.3720
            29  C2c C    39.7820  -18.0723
            30  C2b C    38.5915  -17.3720
            31  C1a C    39.7820  -19.4730
            32  O1a O    42.2331  -18.0723
            33  C2b C    37.4009  -18.0723
            34  C2b C    36.2104  -17.3720
            35  C2b C    35.0199  -18.0723
            36  C2b C    33.8294  -17.3720
            37  C2b C    32.6389  -18.0723
            38  C2b C    31.3783  -17.3720
            39  C2b C    30.1878  -18.0723
            40  C2b C    28.9973  -17.3720
            41  C1c C    27.6667  -18.0723
            42  C1c C    26.4061  -17.3720
            43  C1a C    25.2856  -18.1424
            44  O1a O    27.6667  -19.4730
            45  C7a C    27.6667  -15.2711
            46  O6a O    28.8572  -15.9714
BOND        46
            1     2   3 1
            2     1   3 1
            3     4   5 1
            4     2   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     6   9 1
            9    10  11 1
            10   11  12 1
            11    8  12 1
            12    1  13 1
            13   13  14 1
            14   12  15 1 #Up
            15    9  16 1 #Up
            16    7  17 1 #Up
            17    5  18 1 #Up
            18    3  19 1 #Up
            19   10  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   10  27 1 #Down
            26   20  28 1
            27   28  29 1
            28   29  30 2
            29   29  31 1
            30   28  32 1 #Down
            31   30  33 1
            32   33  34 2
            33   34  35 1
            34   35  36 2
            35   36  37 1
            36   37  38 2
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 1
            41   26  42 1
            42   42  43 1 #Up
            43   41  44 1 #Down
            44    1  45 1
            45   45  26 1
            46   45  46 2
///
ENTRY       D04187                      Drug
NAME        Fingolimod hydrochloride (JAN/USAN);
            Gilenya (TN)
FORMULA     C19H33NO2. HCl
EXACT_MASS  343.2278
MOL_WEIGHT  343.9318
CLASS       Metabolizing enzyme substrate
             DG02980  CYP4F2 substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AA27
            Chemical structure group: DG00741
            Product (DG00741): D04187<JP/US>
EFFICACY    Immunosuppressant, Sphingosine-1-phosphate receptor agonist
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Sphingosine [CPD:C00319] analog
            Prophylaxis of organ rejection in patients receiving allogenic renal transplants
TARGET      S1PR1 [HSA:1901] [KO:K04288]
METABOLISM  Enzyme: CYP4F2 [HSA:8529]
INTERACTION  
DBLINKS     CAS: 162359-56-0
            PubChem: 47206133
            ChEBI: 63112
            LigandBox: D04187
ATOM        23
            1   C8x C    16.8213  -16.0972
            2   C8y C    16.8213  -17.5085
            3   C8x C    18.0435  -18.2142
            4   C8x C    19.2658  -17.5085
            5   C8y C    19.2658  -16.0972
            6   C8x C    18.0435  -15.3915
            7   C1b C    20.5069  -15.3804
            8   C1b C    21.7218  -16.0817
            9   C1d C    22.9137  -15.3934
            10  C1b C    24.1174  -16.0883
            11  O1a O    25.3149  -15.3967
            12  C1b C    24.1261  -14.6934
            13  O1a O    24.1261  -13.2934
            14  N1a N    21.7013  -14.6934
            15  C1b C    15.5968  -18.2157
            16  C1b C    14.3875  -17.5177
            17  C1b C    13.2072  -18.1993
            18  C1b C    12.0122  -17.5094
            19  C1b C    10.8247  -18.1951
            20  C1b C     9.6334  -17.5072
            21  C1b C     8.4441  -18.1940
            22  C1a C     7.2538  -17.5066
            23  X   Cl   24.0599  -18.6934
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13   12  13 1
            14    9  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       D04188                      Drug
NAME        Flavodilol maleate (USAN)
FORMULA     C21H23NO4. C4H4O4
EXACT_MASS  469.1737
MOL_WEIGHT  469.4838
EFFICACY    Antihypertensive
DBLINKS     CAS: 79619-32-2
            PubChem: 47206134
            LigandBox: D04188
ATOM        34
            1   C8y C    25.9043  -15.2623
            2   C8x C    25.9043  -16.6628
            3   C8x C    24.7138  -17.3630
            4   C8y C    23.4534  -16.6628
            5   C8y C    23.4534  -15.2623
            6   C8x C    24.7138  -14.5620
            7   C8y C    22.2630  -17.3630
            8   C8x C    21.0725  -16.6628
            9   C8y C    21.0725  -15.2623
            10  O2x O    22.2630  -14.5620
            11  O5x O    22.2630  -18.7635
            12  O2a O    27.0947  -14.5620
            13  C8y C    19.8821  -14.5620
            14  C8x C    18.6917  -15.2623
            15  C8x C    17.4312  -14.5620
            16  C8x C    17.4312  -13.1615
            17  C8x C    18.6217  -12.4613
            18  C8x C    19.8821  -13.1615
            19  C1b C    28.3132  -15.2524
            20  C1c C    29.4951  -14.5570
            21  C1b C    30.7009  -15.2403
            22  O1a O    29.4837  -13.1615
            23  N1b N    31.8725  -14.5511
            24  C1b C    33.0834  -15.2374
            25  C1b C    34.3039  -14.5191
            26  C1a C    35.5134  -15.2038
            27  C2b C    31.9131  -17.3666
            28  C2b C    33.5709  -17.3666
            29  C6a C    31.2225  -18.5631
            30  C6a C    34.2618  -18.5631
            31  O6a O    35.6431  -18.5631
            32  O6a O    29.8412  -18.5631
            33  O6a O    31.9037  -19.7427
            34  O6a O    33.5804  -19.7427
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    1  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   12  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   27  28 2
            30   27  29 1
            31   28  30 1
            32   30  31 2
            33   29  32 1
            34   29  33 2
            35   30  34 1
///
ENTRY       D04189                      Drug
NAME        Flazalone (USAN)
FORMULA     C19H19F2NO2
EXACT_MASS  331.1384
MOL_WEIGHT  331.3565
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 21221-18-1
            PubChem: 47206135
            LigandBox: D04189
            NIKKAJI: J12.820A
ATOM        24
            1   C8x C    23.8000  -22.0500
            2   C8y C    23.8000  -23.4500
            3   C8x C    22.6100  -24.1500
            4   C8x C    21.3500  -23.4500
            5   C8y C    21.3500  -22.0500
            6   C8x C    22.6100  -21.3500
            7   C1x C    18.9700  -23.4500
            8   C1y C    18.9700  -22.0500
            9   C5a C    20.1600  -21.3500
            10  N1y N    17.7100  -24.1500
            11  C1x C    16.5200  -23.4500
            12  C1x C    16.5200  -22.0500
            13  C1z C    17.7100  -21.3500
            14  C8y C    17.7100  -19.9500
            15  C8x C    16.5200  -19.2500
            16  C8x C    16.5200  -17.8500
            17  C8y C    17.7100  -17.1500
            18  C8x C    18.9700  -17.8500
            19  C8x C    18.9700  -19.2500
            20  X   F    24.9900  -24.1500
            21  O5a O    20.1600  -19.9500
            22  C1a C    17.7100  -25.5500
            23  O1a O    16.5200  -20.6500
            24  X   F    17.7100  -15.7500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    2  20 1
            23    9  21 2
            24   10  22 1
            25   13  23 1
            26   17  24 1
///
ENTRY       D04190                      Drug
NAME        Flestolol sulfate (USAN)
FORMULA     C15H22FN3O4. H2SO4
EXACT_MASS  425.1268
MOL_WEIGHT  425.4298
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 88844-73-9
            PubChem: 47206136
            LigandBox: D04190
ATOM        28
            1   C8x C     3.6400   -5.2500
            2   C8x C     3.6400   -6.6500
            3   C8x C     4.8524   -7.3500
            4   C8x C     6.0649   -6.6500
            5   C8y C     6.0649   -5.2500
            6   C8y C     4.8524   -4.5500
            7   C7a C     7.2960   -4.5390
            8   X   F     4.8524   -3.1502
            9   O7a O     8.5012   -5.2347
            10  O6a O     7.2957   -3.1501
            11  C1b C     9.6835   -4.5519
            12  C1c C    10.8775   -5.2412
            13  C1b C    12.0654   -4.5552
            14  O1a O    10.8777   -6.6497
            15  N1b N    13.2565   -5.2429
            16  C1d C    14.4459   -4.5561
            17  C1b C    15.6362   -5.2434
            18  C1a C    15.4359   -3.5661
            19  C1a C    13.4560   -3.5661
            20  N1b N    16.8261   -4.5563
            21  C5a C    18.0162   -5.2435
            22  N1a N    19.2061   -4.5564
            23  O5a O    18.0163   -6.6498
            24  S4a S    24.6079   -5.0160
            25  O1d O    26.0076   -5.0160
            26  O1d O    23.2080   -5.0558
            27  O1d O    24.6707   -6.4157
            28  O1d O    24.6114   -3.6161
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   24  28 2
///
ENTRY       D04191                      Drug
NAME        Fletazepam (USAN/INN)
FORMULA     C17H13ClF4N2
EXACT_MASS  356.0703
MOL_WEIGHT  356.7451
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 34482-99-0
            PubChem: 47206137
            LigandBox: D04191
            NIKKAJI: J19.860I
ATOM        24
            1   C2y C    32.7616  -18.4987
            2   C8y C    31.9191  -17.3886
            3   C8y C    32.2544  -16.0311
            4   N1y N    33.5160  -15.4527
            5   N2x N    34.1681  -18.4539
            6   C1x C    34.7702  -16.0753
            7   C1x C    35.0569  -17.4447
            8   C8x C    31.2469  -15.0623
            9   C8x C    29.9042  -15.4505
            10  C8y C    29.5689  -16.8080
            11  C8x C    30.5764  -17.7765
            12  X   Cl   28.2034  -17.2026
            13  C8y C    32.1268  -19.7490
            14  C8x C    30.7245  -19.7490
            15  C8x C    30.0234  -20.9634
            16  C8x C    30.7245  -22.1779
            17  C8x C    32.1268  -22.1779
            18  C8y C    32.8279  -20.9634
            19  X   F    34.2387  -20.9636
            20  C1b C    33.5378  -14.0772
            21  C1d C    34.7623  -13.3958
            22  X   F    35.9753  -12.6954
            23  X   F    34.0620  -12.1828
            24  X   F    35.4627  -14.6087
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22    4  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
///
ENTRY       D04192                      Drug
NAME        Flindokalner (USAN/INN);
            Maxipost (TN)
FORMULA     C16H10ClF4NO2
EXACT_MASS  359.0336
MOL_WEIGHT  359.7027
REMARK      Same as: C13830
EFFICACY    Neuroprotectant, Potassium channel modulator
COMMENT     opener of large conductance, calcium-activated (maxi-K) K+ channels
TARGET      KCNQ [HSA:3784 3785 3786 9132 56479] [KO:K04926 K04927 K04928 K04929 K04930]
            KCNMB1 [HSA:3779] [KO:K04937]
DBLINKS     CAS: 187523-35-9
            PubChem: 47206138
            ChEBI: 34548
            LigandBox: D04192
ATOM        24
            1   C8y C    16.1581  -14.1268
            2   C8x C    16.1581  -15.5293
            3   C8x C    17.3726  -16.2302
            4   C8y C    18.5870  -15.5293
            5   C8y C    18.5870  -14.1268
            6   C8x C    17.3726  -13.4257
            7   C1z C    19.9206  -15.9625
            8   C5x C    20.7449  -14.8280
            9   N1x N    19.9206  -13.6936
            10  O5x O    22.1412  -14.8280
            11  C1d C    14.9437  -13.4257
            12  X   F    13.7277  -12.7246
            13  C8y C    19.9206  -17.3606
            14  C8x C    18.7089  -18.0601
            15  C8y C    18.7089  -19.4582
            16  C8x C    19.9197  -20.1572
            17  C8x C    21.1314  -19.4577
            18  C8y C    21.1314  -18.0596
            19  X   F    21.2711  -16.3243
            20  X   F    15.6433  -12.2130
            21  X   F    14.2460  -14.6349
            22  X   Cl   17.5146  -20.1475
            23  O2a O    22.3767  -17.3407
            24  C1a C    23.5674  -18.0286
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    7  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    7  19 1 #Down
            22   11  20 1
            23   11  21 1
            24   15  22 1
            25   18  23 1
            26   23  24 1
///
ENTRY       D04193                      Drug
NAME        Flordipine (USAN/INN)
FORMULA     C26H33F3N2O5
EXACT_MASS  510.2342
MOL_WEIGHT  510.5458
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 77590-96-6
            PubChem: 47206139
            ChEBI: 177726
            LigandBox: D04193
            NIKKAJI: J33.088D
ATOM        36
            1   C1y C    31.3181  -17.0259
            2   C8y C    31.3064  -20.3346
            3   C2y C    32.4647  -16.3766
            4   C2y C    30.1713  -16.3766
            5   C8y C    30.1538  -20.9958
            6   C8x C    32.4472  -20.9958
            7   C2y C    32.4647  -15.0542
            8   C7a C    33.6114  -17.0259
            9   C2y C    30.1713  -15.0542
            10  C7a C    29.0362  -17.0259
            11  C8x C    30.1538  -22.3063
            12  C1d C    29.0305  -20.3346
            13  C8x C    32.4472  -22.3063
            14  N1y N    31.3181  -14.3932
            15  C1a C    33.6114  -14.3932
            16  O7a O    34.7465  -16.3766
            17  O6a O    33.6114  -18.3540
            18  C1a C    29.0362  -14.3932
            19  O7a O    27.8954  -16.3766
            20  O6a O    29.0422  -18.2544
            21  C8x C    31.3064  -22.9790
            22  C1b C    35.8814  -17.0259
            23  C1b C    26.7546  -17.0259
            24  C1a C    37.0164  -16.3706
            25  C1a C    25.5287  -16.3081
            26  X   F    27.8180  -19.6346
            27  X   F    29.7556  -19.0908
            28  X   F    28.3454  -21.5098
            29  C1b C    31.3176  -13.0203
            30  C1b C    32.5091  -12.3317
            31  N1y N    32.5087  -10.9203
            32  C1x C    33.6994  -10.2322
            33  C1x C    33.6988   -8.8322
            34  O2x O    32.4861   -8.1327
            35  C1x C    31.2954   -8.8208
            36  C1x C    31.2960  -10.2208
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   16  22 1
            22   19  23 1
            23   22  24 1
            24    9  14 1
            25   13  21 2
            26   23  25 1
            27   12  26 1
            28   12  27 1
            29   12  28 1
            30   14  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   31  36 1
///
ENTRY       D04194                      Drug
NAME        Florfenicol (USAN/INN);
            Nuflor (TN)
FORMULA     C12H14Cl2FNO4S
EXACT_MASS  357.0005
MOL_WEIGHT  358.2133
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 73231-34-2
            PubChem: 47206140
            ChEBI: 87185
            LigandBox: D04194
            NIKKAJI: J128.612I
ATOM        21
            1   C8x C    19.1037  -17.3071
            2   C8y C    19.1037  -18.7087
            3   C8x C    20.3204  -19.4094
            4   C8x C    21.5300  -18.7087
            5   C8y C    21.5300  -17.3071
            6   C8x C    20.3204  -16.6063
            7   S4a S    17.8903  -19.4101
            8   C1c C    22.7351  -16.6063
            9   C1c C    23.9456  -17.3071
            10  N1b N    25.1560  -16.6063
            11  C5a C    26.3665  -17.3071
            12  C1c C    27.5770  -16.6063
            13  X   Cl   28.7874  -17.3071
            14  O1a O    22.7337  -15.2046
            15  O5a O    26.3665  -18.7087
            16  X   Cl   27.5770  -15.2046
            17  C1a C    16.8881  -18.4113
            18  C1b C    23.9456  -18.7087
            19  X   F    22.7319  -19.4094
            20  O3c O    16.9211  -20.4001
            21  O3c O    18.8784  -20.3955
BOND        21
            1     4   5 1
            2    10  11 1
            3     5   6 2
            4    11  12 1
            5     6   1 1
            6    12  13 1
            7     8  14 1 #Up
            8     2   7 1
            9    11  15 2
            10    1   2 2
            11   12  16 1
            12    5   8 1
            13    2   3 1
            14    8   9 1
            15    7  17 1
            16    3   4 2
            17    9  18 1 #Down
            18    9  10 1
            19   18  19 1
            20    7  20 2
            21    7  21 2
///
ENTRY       D04195                      Drug
NAME        Flosequinan (USAN/INN)
FORMULA     C11H10FNO2S
EXACT_MASS  239.0416
MOL_WEIGHT  239.266
REMARK      ATC code: C01DB01
EFFICACY    Antihypertensive, Vasodilator
COMMENT     Quinolone derivative
DBLINKS     CAS: 76568-02-0
            PubChem: 47206141
            LigandBox: D04195
            NIKKAJI: J22.166J
ATOM        16
            1   C8y C    40.4561  -26.4097
            2   C8y C    40.4561  -25.0100
            3   C8x C    39.2439  -24.3101
            4   C8x C    38.0318  -25.0100
            5   C8y C    38.0318  -26.4097
            6   C8x C    39.2439  -27.1096
            7   N4y N    41.6682  -27.1096
            8   C8x C    42.8804  -26.4097
            9   C8y C    42.8804  -25.0100
            10  C8y C    41.6682  -24.3101
            11  S4a S    44.0939  -24.3094
            12  O5x O    41.6682  -22.9105
            13  C1a C    41.6682  -28.5092
            14  X   F    36.8113  -27.1145
            15  C1a C    45.3024  -25.0071
            16  O3c O    44.0938  -22.8900
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    9  11 1
            13   10  12 2
            14    7  13 1
            15    5  14 1
            16   11  15 1
            17   11  16 2
///
ENTRY       D04196                      Drug
NAME        Floxacillin (USAN);
            Flucloxacillin (INN);
            Floxapen (TN)
FORMULA     C19H17ClFN3O5S
EXACT_MASS  453.0561
MOL_WEIGHT  453.8718
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C11748
            ATC code: J01CF05
            Chemical structure group: DG00543
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 5250-39-5
            PubChem: 47206142
            ChEBI: 5098
            LigandBox: D04196
            NIKKAJI: J8.825K
ATOM        30
            1   C1y C    31.7482  -14.5450
            2   C5x C    31.7482  -15.9092
            3   N1y N    33.1124  -15.9092
            4   C1y C    33.1124  -14.5450
            5   C1y C    34.4084  -16.3184
            6   C1z C    35.2269  -15.2271
            7   S2x S    34.4084  -14.1358
            8   C1a C    36.1818  -16.1820
            9   C1a C    36.1818  -14.2722
            10  C6a C    34.8858  -17.6825
            11  O6a O    36.2500  -17.6825
            12  O6a O    34.0673  -18.7739
            13  N1b N    30.5887  -13.8629
            14  C5a C    29.4291  -14.5450
            15  O5x O    30.5887  -16.5913
            16  O5a O    29.4291  -15.9092
            17  C8y C    28.2014  -13.8629
            18  C8y C    28.2014  -12.4988
            19  O2x O    26.9039  -12.0772
            20  N5x N    26.1021  -13.1808
            21  C8y C    26.9039  -14.2845
            22  C8y C    26.9039  -16.8764
            23  C8y C    25.7290  -17.5547
            24  C8x C    25.7289  -18.9189
            25  C8x C    26.9103  -19.6009
            26  C8x C    28.0853  -18.9227
            27  C8y C    28.0853  -17.5585
            28  C1a C    29.3050  -11.6969
            29  X   Cl   24.5567  -16.8778
            30  X   F    29.2567  -16.8821
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1
///
ENTRY       D04197                      Drug
NAME        Floxuridine (USP/INN);
            FUDR (TN)
FORMULA     C9H11FN2O5
EXACT_MASS  246.0652
MOL_WEIGHT  246.1924
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
REMARK      Same as: C11736
            ATC code: L01BC09
            Product: D04197<US>
EFFICACY    Antineoplastic, Antiviral, Antimetabolite
  DISEASE   Gastrointestinal adenocarcinoma [DS:H00017 H00018 H00019 H00020]
TARGET      TYMS [HSA:7298] [KO:K00560]
INTERACTION  
DBLINKS     CAS: 50-91-9
            PubChem: 47206143
            ChEBI: 60761
            LigandBox: D04197
            NIKKAJI: J4.488A
ATOM        17
            1   C1y C    20.5100  -17.2900
            2   O2x O    19.3900  -16.5200
            3   C1x C    20.0900  -18.6200
            4   C1y C    18.2700  -17.2900
            5   C1y C    18.6900  -18.6200
            6   C1b C    17.0100  -16.8700
            7   O1a O    17.9200  -19.6700
            8   O1a O    16.0300  -17.7800
            9   N4y N    21.8400  -16.8000
            10  C8x C    21.8400  -15.4000
            11  C8y C    23.0300  -17.5000
            12  N4x N    24.2900  -16.8000
            13  C8y C    24.2900  -15.4000
            14  C8y C    23.0300  -14.7000
            15  X   F    23.0300  -13.3000
            16  O5x O    25.4800  -14.7000
            17  O5x O    23.0300  -18.9000
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Up
            6     5   7 1 #Down
            7     6   8 1
            8     4   5 1
            9     1   9 1 #Up
            10   10   9 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15   14  15 1
            16   13  16 2
            17   11  17 2
            18   11   9 1
///
ENTRY       D04198                      Drug
NAME        Fluazacort (USAN/INN)
FORMULA     C25H30FNO6
EXACT_MASS  459.2057
MOL_WEIGHT  459.5072
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 19888-56-3
            PubChem: 47206144
            LigandBox: D04198
            NIKKAJI: J34.188F
ATOM        33
            1   C2x C     8.1200  -25.4100
            2   C5x C     8.1200  -26.8100
            3   C2x C     9.3324  -27.5100
            4   C2y C    10.5449  -26.8100
            5   C1z C    10.5449  -25.4100
            6   C2x C     9.3324  -24.7100
            7   C1x C    11.7573  -27.5100
            8   C1x C    12.9697  -26.8100
            9   C1y C    12.9697  -25.4100
            10  C1z C    11.7573  -24.7100
            11  C1y C    14.1822  -24.7100
            12  C1z C    14.1822  -23.3100
            13  C1x C    12.9697  -22.6100
            14  C1y C    11.7573  -23.3100
            15  C1x C    16.6070  -24.7100
            16  C1y C    16.6070  -23.3100
            17  C1z C    15.3946  -22.6100
            18  O5x O     6.9076  -27.5100
            19  O1a O    10.5469  -22.6112
            20  C1a C    10.5449  -24.0100
            21  C1a C    14.1822  -21.9100
            22  C5a C    15.3946  -20.8600
            23  O5a O    16.6111  -20.1577
            24  C1b C    14.1862  -20.1623
            25  O7a O    12.9927  -20.8516
            26  C7a C    11.8044  -20.1655
            27  C1a C    10.6137  -20.8532
            28  O6a O    11.8042  -18.7602
            29  O2x O    18.0070  -23.3100
            30  N2x N    16.6070  -21.9100
            31  C2y C    18.0070  -21.9100
            32  C1a C    18.9884  -20.9285
            33  X   F    11.7573  -26.1100
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   14  19 1 #Up
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
            32   16  29 1 #Down
            33   17  30 1 #Down
            34   30  31 2
            35   31  29 1
            36   31  32 1
            37   10  33 1 #Down
///
ENTRY       D04199                      Drug
NAME        Flubanilate hydrochloride (USAN)
FORMULA     C14H19F3N2O2. HCl
EXACT_MASS  340.1165
MOL_WEIGHT  340.769
EFFICACY    Stimulant (central)
DBLINKS     CAS: 967-48-6
            PubChem: 47206145
            LigandBox: D04199
            NIKKAJI: J244.820C
ATOM        22
            1   C8x C    17.8500  -16.1700
            2   C8x C    17.8500  -17.5700
            3   C8x C    19.0624  -18.2700
            4   C8y C    20.2749  -17.5700
            5   C8x C    20.2749  -16.1700
            6   C8y C    19.0624  -15.4700
            7   C1d C    19.0624  -14.0700
            8   X   F    19.0624  -12.6700
            9   X   F    17.6400  -14.0700
            10  X   F    20.4400  -14.0700
            11  N1c N    21.5060  -18.2810
            12  C7a C    22.7112  -17.5853
            13  C1b C    21.5057  -19.6699
            14  O7a O    23.8935  -18.2681
            15  O6a O    22.7116  -16.1704
            16  C1b C    25.0875  -17.5788
            17  C1a C    26.2754  -18.2648
            18  C1b C    22.7062  -20.3634
            19  N1c N    22.7061  -21.7698
            20  C1a C    23.8989  -22.4587
            21  C1a C    21.4741  -22.4811
            22  X   Cl   29.5400  -15.1900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18   13  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
///
ENTRY       D04200                      Drug
NAME        Flubendazole (USAN/INN)
FORMULA     C16H12FN3O3
EXACT_MASS  313.0863
MOL_WEIGHT  313.2832
REMARK      ATC code: P02CA05
EFFICACY    Antiprotozoal
COMMENT     Benzimidazole derivative
            veterinary medicine
DBLINKS     CAS: 31430-15-6
            PubChem: 47206146
            ChEBI: 77095
            LigandBox: D04200
            NIKKAJI: J20.325D
ATOM        23
            1   C8x C    17.3123  -15.2942
            2   C8y C    17.3123  -16.6970
            3   C8x C    18.5271  -17.3985
            4   C8y C    19.7421  -16.6970
            5   C8y C    19.7421  -15.2942
            6   C8x C    18.5271  -14.5927
            7   N5x N    21.0764  -17.1305
            8   C8y C    21.9010  -15.9956
            9   N4x N    21.0764  -14.8607
            10  N1b N    23.2745  -15.9956
            11  C5a C    16.0974  -17.3985
            12  C8y C    14.8994  -16.7067
            13  O5a O    16.0973  -18.8012
            14  C8x C    14.8993  -15.2945
            15  C8x C    13.6844  -14.5930
            16  C8y C    12.4695  -15.2945
            17  C8x C    12.4695  -16.7068
            18  C8x C    13.6844  -17.4081
            19  X   F    11.2566  -14.5942
            20  C7a C    23.9807  -17.2180
            21  O7a O    25.4100  -17.2176
            22  O6a O    23.2878  -18.4194
            23  C1a C    26.1114  -18.4316
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22   10  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
///
ENTRY       D04201                      Drug
NAME        Flucloronide (USAN);
            Fluclorolone acetonide (INN)
FORMULA     C24H29Cl2FO5
EXACT_MASS  486.1376
MOL_WEIGHT  487.3885
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC02
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 3693-39-8
            PubChem: 47206147
            LigandBox: D04201
            NIKKAJI: J8.216C
ATOM        32
            1   C2x C    18.7600  -29.1900
            2   C5x C    18.7600  -30.5200
            3   C2x C    19.9500  -31.2200
            4   C2y C    21.1400  -30.5200
            5   C1z C    21.1400  -29.1900
            6   C2x C    19.9500  -28.4900
            7   C1y C    22.3300  -31.2200
            8   C1x C    23.5200  -30.5200
            9   C1y C    23.5200  -29.1900
            10  C1z C    22.3300  -28.4900
            11  C1y C    24.5700  -28.4900
            12  C1z C    24.5700  -27.1600
            13  C1x C    23.5200  -26.4600
            14  C1y C    22.3300  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.6400  -31.2200
            19  C1a C    21.1400  -27.7900
            20  X   Cl   22.3300  -29.8200
            21  X   Cl   21.1400  -26.4600
            22  C1a C    24.5700  -25.7600
            23  C5a C    25.6900  -24.6400
            24  O2x O    27.0900  -25.5500
            25  O2x O    28.2800  -27.1600
            26  C1z C    28.4900  -25.5500
            27  C1a C    29.8900  -25.5500
            28  C1a C    28.4900  -24.2900
            29  X   F    22.3300  -32.6200
            30  O5a O    26.9024  -23.9400
            31  C1b C    24.4776  -23.9400
            32  O1a O    23.2821  -24.6304
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   26  25 1
            31   26  27 1
            32   26  28 1
            33    7  29 1 #Down
            34   23  30 2
            35   23  31 1
            36   31  32 1
///
ENTRY       D04202                      Drug
NAME        Flucrylate (USAN/INN);
            Flucrilate (INN)
FORMULA     C7H6F3NO2
EXACT_MASS  193.0351
MOL_WEIGHT  193.1233
EFFICACY    Surgical aid (tissue adhesive)
DBLINKS     CAS: 23023-91-8
            PubChem: 47206148
            LigandBox: D04202
            NIKKAJI: J11.467G
ATOM        13
            1   C2a C     6.7200  -12.2500
            2   C2c C     7.9324  -11.5500
            3   C7a C     9.1449  -12.2500
            4   O7a O    10.3573  -11.5500
            5   C1c C    11.5697  -12.2500
            6   C1d C    12.7822  -11.5500
            7   C3b C     7.9324  -10.1502
            8   O6a O     9.1449  -13.6498
            9   C1a C    11.5697  -13.6499
            10  X   F    13.9946  -10.8500
            11  X   F    12.0696  -10.3618
            12  X   F    13.5095  -12.7627
            13  N3a N     7.9324   -8.7502
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 3
///
ENTRY       D04203                      Drug
NAME        Fludalanine (USAN/INN)
FORMULA     C3H6FNO2
EXACT_MASS  108.0445
MOL_WEIGHT  107.0836
EFFICACY    Antibacterial
DBLINKS     CAS: 35523-45-6
            PubChem: 47206149
            LigandBox: D04203
            NIKKAJI: J17.580C
ATOM        7
            1   O6a O    33.9672  -17.1322
            2   C6a C    32.7099  -16.4337
            3   C1c C    31.5225  -17.1322
            4   C1b C    30.3352  -16.4337
            5   X   F    29.0779  -17.1322
            6   N1a N    31.5225  -18.5291
            7   O6a O    32.6927  -15.0500
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     2   7 2
///
ENTRY       D04204                      Drug
NAME        Fludazonium chloride (USAN/INN)
FORMULA     C26H20Cl4FN2O2. Cl
EXACT_MASS  585.9951
MOL_WEIGHT  588.7126
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 53597-28-7
            PubChem: 47206150
            LigandBox: D04204
            NIKKAJI: J244.892K
ATOM        36
            1   C8y C    29.5827  -15.6501
            2   C1c C    29.5886  -14.2558
            3   C8y C    28.3684  -16.3415
            4   C8x C    30.7912  -16.3474
            5   C1b C    30.8026  -13.5586
            6   O2a O    28.3800  -13.5470
            7   C8x C    28.3626  -17.7358
            8   X   Cl   27.1601  -15.6386
            9   C8x C    30.7854  -17.7474
            10  N4y N    32.0113  -14.2675
            11  C1b C    27.1657  -14.2441
            12  C8y C    29.5710  -18.4446
            13  C8x C    33.3470  -13.8469
            14  C8x C    32.0081  -15.6652
            15  C8y C    25.9574  -13.5411
            16  X   Cl   29.5653  -19.8390
            17  N5y N    34.1593  -14.9707 #+
            18  C8x C    33.3357  -16.1005
            19  C8y C    24.7548  -14.2382
            20  C8x C    25.9691  -12.1469
            21  C8x C    23.5462  -13.5353
            22  X   Cl   24.7489  -15.6327
            23  C8x C    24.7664  -11.4439
            24  C8y C    23.5521  -12.1353
            25  X   Cl   22.3438  -11.4381
            26  C1b C    35.5593  -14.9707
            27  C5a C    36.2635  -16.1904
            28  C8y C    37.6599  -16.1903
            29  O5a O    35.5714  -17.3889
            30  C8x C    38.3512  -17.3875
            31  C8x C    39.7512  -17.3872
            32  C8y C    40.4511  -16.1747
            33  C8x C    39.7597  -14.9776
            34  C8x C    38.3597  -14.9778
            35  X   F    41.8600  -16.1745
            36  X   Cl   34.3616  -12.6950 #-
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   24  25 1
            25    9  12 1
            26   17  18 1
            27   23  24 2
            28   17  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   28  34 1
            38   32  35 1
///
ENTRY       D04205                      Drug
NAME        Fludorex (USAN)
FORMULA     C11H14F3NO
EXACT_MASS  233.1027
MOL_WEIGHT  233.2302
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Anti-emetic, Appetite suppressant
INTERACTION  
DBLINKS     CAS: 15221-81-5
            PubChem: 47206151
            ChEBI: 177867
            LigandBox: D04205
            NIKKAJI: J8.534K
ATOM        16
            1   C8x C    16.2400  -17.9200
            2   C8y C    16.2400  -16.5200
            3   C8x C    17.4300  -15.8200
            4   C8y C    18.6900  -16.5200
            5   C8x C    18.6900  -17.9200
            6   C8x C    17.4300  -18.6200
            7   C1c C    19.8800  -15.8200
            8   C1b C    21.0700  -16.5200
            9   O2a O    19.8800  -14.4200
            10  N1b N    22.3300  -15.8200
            11  C1a C    23.5200  -16.5200
            12  C1a C    21.0700  -13.7200
            13  C1d C    14.9800  -15.8200
            14  X   F    13.7900  -15.1200
            15  X   F    15.6800  -14.5600
            16  X   F    14.2800  -17.0100
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12    9  12 1
            13    2  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
///
ENTRY       D04206                      Drug
NAME        Flufenisal (USAN/INN)
FORMULA     C15H11FO4
EXACT_MASS  274.0641
MOL_WEIGHT  274.2438
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic
INTERACTION  
DBLINKS     CAS: 22494-27-5
            PubChem: 47206152
            LigandBox: D04206
            NIKKAJI: J11.499E
ATOM        20
            1   C8x C    23.3100  -25.5500
            2   C8y C    23.3100  -26.9500
            3   C8x C    24.5224  -27.6500
            4   C8x C    25.7349  -26.9500
            5   C8y C    25.7349  -25.5500
            6   C8y C    24.5224  -24.8500
            7   C6a C    24.5224  -23.4502
            8   O6a O    23.2932  -22.7403
            9   O6a O    25.7180  -22.7598
            10  O7a O    26.9660  -24.8390
            11  C7a C    28.1712  -25.5347
            12  C1a C    29.3535  -24.8519
            13  O6a O    28.1716  -26.9496
            14  C8y C    22.0976  -27.6500
            15  C8x C    20.9021  -26.9596
            16  C8x C    19.6896  -27.6595
            17  C8y C    19.6894  -29.0595
            18  C8x C    20.8849  -29.7499
            19  C8x C    22.0974  -29.0500
            20  X   F    18.4666  -29.7654
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    2  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
///
ENTRY       D04207                      Drug
NAME        Flumeridone (USAN/INN)
FORMULA     C22H23ClFN5O2
EXACT_MASS  443.1524
MOL_WEIGHT  443.9017
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
EFFICACY    Anti-emetic
INTERACTION  
DBLINKS     CAS: 75444-64-3
            PubChem: 47206153
            LigandBox: D04207
            NIKKAJI: J307.572I
ATOM        31
            1   C8y C     9.1700  -19.4600
            2   C8y C    10.5700  -19.4600
            3   N4y N    10.9900  -18.1300
            4   C8y C     9.8700  -17.2900
            5   N4x N     8.7500  -18.1300
            6   C8x C     8.4700  -20.6500
            7   C8y C     9.1700  -21.9100
            8   C8x C    10.5700  -21.9100
            9   C8x C    11.2700  -20.6500
            10  O5x O     9.8700  -15.8900
            11  X   Cl    8.4700  -23.1000
            12  C1x C    12.1800  -16.0300
            13  C1y C    12.1800  -17.4300
            14  C1x C    13.3700  -18.1300
            15  C1x C    14.6300  -17.4300
            16  N1y N    14.6300  -16.0300
            17  C1x C    13.3700  -15.3300
            18  C1b C    15.8366  -15.3200
            19  C1b C    17.0463  -16.0053
            20  C1b C    18.2666  -15.2870
            21  N4y N    19.4758  -15.9713
            22  C8y C    19.9215  -17.2818
            23  N4x N    21.3083  -17.2659
            24  C8y C    21.7217  -15.9421
            25  C8y C    20.5905  -15.1398
            26  C8x C    23.1170  -15.1844
            27  C8y C    23.0765  -13.7888
            28  C8x C    21.7544  -13.0523
            29  C8x C    20.6010  -13.8458
            30  O5x O    19.1188  -18.4165
            31  X   F    24.2896  -13.0519
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    4  10 2
            12    7  11 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   13   3 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29   24  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   25  29 2
            34   22  30 2
            35   27  31 1
///
ENTRY       D04208                      Drug
NAME        Flumethasone (USAN);
            Flumetasone (INN)
FORMULA     C22H28F2O5
EXACT_MASS  410.1905
MOL_WEIGHT  410.4515
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C14479
            ATC code: D07AB03 D07XB01
            Chemical structure group: DG00412
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2135-17-3
            PubChem: 47206154
            ChEBI: 34764
            LigandBox: D04208
            NIKKAJI: J7.332F
ATOM        29
            1   C2x C    19.6700  -29.2600
            2   C5x C    19.6700  -30.6600
            3   C2x C    20.8600  -31.2900
            4   C2y C    22.0500  -30.6600
            5   C1z C    22.0500  -29.2600
            6   C2x C    20.8600  -28.6300
            7   C1y C    23.1700  -31.2900
            8   C1x C    24.3600  -30.6600
            9   C1y C    24.3600  -29.2600
            10  C1z C    23.1700  -28.6300
            11  C1y C    25.5500  -28.6300
            12  C1z C    25.5500  -27.2300
            13  C1x C    24.3600  -26.6000
            14  C1y C    23.1700  -27.2300
            15  C1x C    27.9300  -28.6300
            16  C1y C    27.9300  -27.2300
            17  C1z C    26.7400  -26.6000
            18  C1a C    22.0500  -27.9300
            19  O1a O    22.0500  -26.6000
            20  C1a C    25.5500  -25.9000
            21  C1a C    29.0500  -26.6000
            22  C5a C    26.7400  -24.8500
            23  X   F    23.1700  -29.9600
            24  O1a O    27.9300  -25.6900
            25  O5x O    18.4800  -31.2900
            26  O5a O    27.9300  -24.2200
            27  C1b C    25.5500  -24.2200
            28  O1a O    24.4300  -24.8500
            29  X   F    23.1522  -32.6899
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32    7  29 1 #Down
///
ENTRY       D04209                      Drug
NAME        Flumetramide (USAN/INN);
            Duraflex (TN)
FORMULA     C11H10F3NO2
EXACT_MASS  245.0664
MOL_WEIGHT  245.1978
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 7125-73-7
            PubChem: 47206155
            LigandBox: D04209
            NIKKAJI: J8.897H
ATOM        17
            1   C8y C    17.9200  -18.3400
            2   C8x C    17.9200  -19.7400
            3   C8x C    19.1324  -20.4400
            4   C8y C    20.3449  -19.7400
            5   C8x C    20.3449  -18.3400
            6   C8x C    19.1324  -17.6400
            7   C1d C    16.7076  -17.6400
            8   C1y C    21.5760  -20.4510
            9   X   F    15.4951  -16.9400
            10  X   F    17.4130  -16.4179
            11  X   F    16.0134  -18.8427
            12  O2x O    21.5757  -21.8399
            13  C1x C    22.7880  -22.5402
            14  C5x C    24.0006  -21.8405
            15  N1x N    24.0009  -20.4516
            16  C1x C    22.7886  -19.7513
            17  O5x O    25.2197  -22.5447
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 1
            11    7  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    8  16 1
            18   14  17 2
///
ENTRY       D04210                      Drug
NAME        Fluminorex (USAN/INN)
FORMULA     C10H9F3N2O
EXACT_MASS  230.0667
MOL_WEIGHT  230.1865
CLASS       Gastrointestinal agent
             DG01705  Anoretic
EFFICACY    Appetite suppressant
COMMENT     Anorexic
INTERACTION  
DBLINKS     CAS: 720-76-3
            PubChem: 47206156
            LigandBox: D04210
            NIKKAJI: J6.947G
ATOM        16
            1   C8y C    16.2400  -17.1500
            2   C8x C    16.2400  -15.7500
            3   C8x C    17.4300  -15.0500
            4   C8y C    18.6200  -15.7500
            5   C8x C    18.6200  -17.1500
            6   C8x C    17.4300  -17.8500
            7   C1d C    15.0500  -17.8500
            8   C1y C    19.8800  -15.0500
            9   X   F    13.7900  -18.5500
            10  X   F    15.7500  -19.1100
            11  X   F    14.3500  -16.6600
            12  C1x C    19.8800  -13.6500
            13  N2x N    21.2100  -13.2300
            14  C2y C    22.0500  -14.4200
            15  O2x O    21.2100  -15.5400
            16  N1a N    23.4500  -14.4200
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 1
            11    7  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    8  15 1
            17   14  16 1
///
ENTRY       D04211                      Drug
NAME        Flumizole (USAN/INN)
FORMULA     C18H15F3N2O2
EXACT_MASS  348.1086
MOL_WEIGHT  348.3191
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 36740-73-5
            PubChem: 47206157
            LigandBox: D04211
            NIKKAJI: J19.861G
ATOM        25
            1   C8x C    29.4252  -14.9287
            2   C8x C    29.4252  -16.3282
            3   C8y C    30.6402  -17.0279
            4   C8y C    30.6402  -14.2289
            5   C8y C    31.8480  -14.9287
            6   C8y C    31.8422  -16.3316
            7   N5x N    33.1746  -16.7707
            8   C8y C    34.0036  -15.6391
            9   N4x N    33.1839  -14.5007
            10  C8x C    30.6416  -12.8293
            11  C8x C    29.4302  -12.1282
            12  C8y C    28.2153  -12.8280
            13  C8x C    28.2138  -14.2276
            14  C8x C    28.2138  -17.0292
            15  C8y C    28.2153  -18.4288
            16  C8x C    29.4302  -19.1285
            17  C8x C    30.6416  -18.4275
            18  O2a O    26.9869  -12.1173
            19  C1a C    25.8010  -12.8007
            20  O2a O    27.0075  -19.1277
            21  C1a C    25.7910  -18.4270
            22  C1d C    35.4131  -15.5752
            23  X   F    36.8127  -15.5752
            24  X   F    35.4100  -17.0046
            25  X   F    35.4161  -14.2053
BOND        27
            1     7   8 2
            2     8   9 1
            3     9   5 1
            4     4   1 1
            5     2   3 1
            6     3   6 1
            7     5   4 1
            8     5   6 2
            9     6   7 1
            10    4  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    1  13 2
            15    2  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    3  17 2
            20   12  18 1
            21   18  19 1
            22   15  20 1
            23   20  21 1
            24    8  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D04212                      Drug
NAME        Flumoxonide (USAN/INN)
FORMULA     C26H34F2O7
EXACT_MASS  496.2273
MOL_WEIGHT  496.5408
EFFICACY    Anti-inflammatory
COMMENT     Adrenocortical steroid
DBLINKS     CAS: 60135-22-0
            PubChem: 47206158
            LigandBox: D04212
            NIKKAJI: J18.185D
ATOM        35
            1   C2x C    19.6000  -28.4200
            2   C5x C    19.6000  -29.7500
            3   C2x C    20.7900  -30.4500
            4   C2y C    21.9100  -29.7500
            5   C1z C    21.9100  -28.4200
            6   C2x C    20.7900  -27.7200
            7   C1y C    23.1000  -30.4500
            8   C1x C    24.3600  -29.7500
            9   C1y C    24.3600  -28.4200
            10  C1z C    23.1000  -27.7200
            11  C1y C    25.4100  -27.7200
            12  C1z C    25.4100  -26.3900
            13  C1x C    24.3600  -25.6900
            14  C1y C    23.1000  -26.3900
            15  C1x C    27.7200  -27.7200
            16  C1y C    27.7200  -26.3900
            17  C1z C    26.5300  -25.6900
            18  O5x O    18.4100  -30.4500
            19  C1a C    21.9100  -27.0200
            20  X   F    23.1000  -29.0500
            21  O1a O    21.9100  -25.6900
            22  C1a C    25.4100  -24.9900
            23  O2x O    27.9300  -24.7800
            24  O2x O    29.1200  -26.3900
            25  X   F    23.1000  -31.8500
            26  C5a C    26.5300  -23.9400
            27  C1z C    29.3300  -24.7800
            28  C1a C    29.3300  -23.3800
            29  C1a C    30.7300  -24.7800
            30  O5a O    27.7424  -23.2400
            31  C1c C    25.3176  -23.2400
            32  O2a O    24.1221  -23.9304
            33  C1a C    22.9347  -23.2449
            34  O2a O    25.3175  -21.8402
            35  C1a C    24.1219  -21.1498
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   17  26 1 #Up
            30   23  27 1
            31   27  24 1
            32   27  28 1
            33   27  29 1
            34   26  30 2
            35   26  31 1
            36   31  32 1
            37   32  33 1
            38   31  34 1
            39   34  35 1
///
ENTRY       D04213                      Drug
NAME        Flunidazole (USAN/INN)
FORMULA     C11H10FN3O3
EXACT_MASS  251.0706
MOL_WEIGHT  251.2138
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 4548-15-6
            PubChem: 47206159
            LigandBox: D04213
            NIKKAJI: J8.746G
ATOM        18
            1   C8x C    17.0905  -19.6827
            2   C8y C    18.4914  -19.6827
            3   N4y N    18.9243  -18.3504
            4   C8y C    17.7910  -17.5269
            5   N5x N    16.6577  -18.3504
            6   N2b N    19.3148  -20.8160 #+
            7   O3a O    18.1017  -21.5165 #-
            8   O3a O    20.3055  -21.8067
            9   C1b C    20.1249  -17.6514
            10  C1b C    21.3381  -18.3519
            11  O1a O    22.5513  -17.6514
            12  C8y C    17.7912  -16.1000
            13  C8x C    18.9953  -15.4050
            14  C8x C    18.9955  -14.0050
            15  C8y C    17.7832  -13.3049
            16  C8x C    16.5790  -13.9999
            17  C8x C    16.5788  -15.3999
            18  X   F    17.7833  -11.9000
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12    4  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
///
ENTRY       D04214                      Drug
NAME        Flunisolide acetate (USAN)
FORMULA     C26H33FO7
EXACT_MASS  476.221
MOL_WEIGHT  476.5344
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R01AD04 R03BA03
            Chemical structure group: DG01040
            Product (DG01040): D00324<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 4533-89-5
            PubChem: 47206160
            LigandBox: D04214
            NIKKAJI: J297.803B
ATOM        34
            1   C2x C    26.4600  -16.5900
            2   C5x C    26.4600  -17.9200
            3   C2x C    27.6500  -18.6200
            4   C2y C    28.8400  -17.9200
            5   C1z C    28.8400  -16.5900
            6   C2x C    27.6500  -15.8900
            7   C1y C    30.0300  -18.6200
            8   C1x C    31.2200  -17.9200
            9   C1y C    31.2200  -16.5900
            10  C1y C    30.0300  -15.8900
            11  C1y C    32.4800  -15.8900
            12  C1z C    32.4800  -14.4900
            13  C1x C    31.2200  -13.7900
            14  C1y C    30.0300  -14.4900
            15  C1x C    33.7400  -16.3100
            16  C1y C    34.5800  -15.1900
            17  C1z C    33.7400  -14.0700
            18  O5x O    25.2700  -18.6200
            19  C1a C    28.8400  -15.1900
            20  O1a O    28.8400  -13.7900
            21  C1a C    32.4800  -13.0900
            22  X   F    30.0300  -20.0200
            23  O2x O    35.9100  -14.7700
            24  C1z C    35.9100  -13.3700
            25  O2x O    34.5800  -12.9500
            26  C1a C    35.9100  -11.9700
            27  C1a C    37.3100  -13.3700
            28  C5a C    33.7400  -11.9700
            29  O5a O    35.0000  -11.2700
            30  C1b C    32.6200  -11.3400
            31  O7a O    31.4300  -11.9700
            32  C7a C    30.2441  -11.2260
            33  C1a C    29.0145  -11.8768
            34  O6a O    30.2266   -9.8011
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25    7  22 1 #Down
            26   16  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   17  25 1 #Down
            30   24  26 1
            31   24  27 1
            32   17  28 1 #Up
            33   28  29 2
            34   28  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   32  34 2
///
ENTRY       D04215                      Drug
NAME        Flunixin (USAN/INN)
FORMULA     C14H11F3N2O2
EXACT_MASS  296.0773
MOL_WEIGHT  296.2446
REMARK      Chemical structure group: DG01533
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Anilinonicotinic acid derivative
DBLINKS     CAS: 38677-85-9
            PubChem: 47206161
            ChEBI: 76138
            PDB-CCD: JBO
            LigandBox: D04215
            NIKKAJI: J15.816J
ATOM        21
            1   C8x C    11.4100  -21.0700
            2   C8x C    11.4100  -22.4700
            3   C8x C    12.6224  -23.1700
            4   N5x N    13.8349  -22.4700
            5   C8y C    13.8349  -21.0700
            6   C8y C    12.6224  -20.3700
            7   C8x C    16.2597  -22.4700
            8   C8y C    16.2597  -21.0700
            9   N1b N    15.0473  -20.3700
            10  C8x C    17.4722  -23.1700
            11  C8x C    18.6846  -22.4700
            12  C8y C    18.6846  -21.0700
            13  C8y C    17.4722  -20.3700
            14  C6a C    12.6224  -18.9702
            15  O6a O    11.3932  -18.2603
            16  O6a O    13.8180  -18.2798
            17  C1a C    17.4722  -18.9703
            18  C1d C    19.9011  -20.3677
            19  X   F    21.1135  -19.6677
            20  X   F    19.1970  -19.1479
            21  X   F    20.5967  -21.5727
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16   14  15 2
            17   14  16 1
            18   13  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       D04216                      Drug
NAME        Flunixin meglumine (USP);
            Banamine [vetarynary] (TN)
FORMULA     C14H11F3N2O2. C7H17NO5
EXACT_MASS  491.1879
MOL_WEIGHT  491.4581
REMARK      Chemical structure group: DG01533
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Anilinonicotinic acid derivative
            veterinary medicine
DBLINKS     CAS: 42461-84-7
            PubChem: 47206162
            ChEBI: 76144
            LigandBox: D04216
            NIKKAJI: J311.916E
ATOM        34
            1   C1a C    16.5636   -7.3702
            2   N1b N    17.7747   -6.6714
            3   C1b C    18.9859   -7.3702
            4   C1c C    20.1969   -6.6714
            5   C1c C    21.4081   -7.3702
            6   C1c C    22.6193   -6.6714
            7   C1c C    23.8304   -7.3702
            8   C1b C    25.0415   -6.7180
            9   O1a O    26.2528   -7.4167
            10  O1a O    20.1969   -5.2739
            11  O1a O    21.4081   -8.7676
            12  O1a O    22.6193   -5.2739
            13  O1a O    23.8304   -8.8141
            14  C8x C     3.0785   -7.2772
            15  C8x C     3.0785   -8.6770
            16  C8x C     4.2907   -9.3770
            17  N5x N     5.5031   -8.6770
            18  C8y C     5.5031   -7.2772
            19  C8y C     4.2907   -6.5773
            20  C8x C     7.9276   -8.6770
            21  C8y C     7.9276   -7.2772
            22  N1b N     6.7153   -6.5773
            23  C8x C     9.1399   -9.3770
            24  C8x C    10.3521   -8.6770
            25  C8y C    10.3521   -7.2772
            26  C8y C     9.1399   -6.5773
            27  C6a C     4.2907   -5.1777
            28  O6a O     3.0617   -4.4679
            29  O6a O     5.4862   -4.4874
            30  C1a C     9.1399   -5.1778
            31  C1d C    11.5685   -6.5750
            32  X   F    12.7807   -5.8751
            33  X   F    10.8645   -5.3554
            34  X   F    12.2640   -7.7799
BOND        34
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     8   9 1
            5     4   5 1
            6     4  10 1 #Down
            7     2   3 1
            8     5  11 1 #Down
            9     5   6 1
            10    6  12 1 #Down
            11    1   2 1
            12    7  13 1 #Up
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   19  27 1
            28   27  28 2
            29   27  29 1
            30   26  30 1
            31   25  31 1
            32   31  32 1
            33   31  33 1
            34   31  34 1
///
ENTRY       D04217                      Drug
NAME        Fluocortin butyl (USAN)
FORMULA     C26H35FO5
EXACT_MASS  446.2469
MOL_WEIGHT  446.5515
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB04
            Chemical structure group: DG00413
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 41767-29-7
            PubChem: 47206163
            LigandBox: D04217
            NIKKAJI: J16.527A
ATOM        32
            1   C2x C    22.1900  -19.8800
            2   C5x C    22.1900  -21.1400
            3   C2x C    23.3800  -21.8400
            4   C2y C    24.5000  -21.1400
            5   C1z C    24.5000  -19.8800
            6   C2x C    23.3800  -19.1800
            7   C1y C    25.7600  -21.8400
            8   C1x C    26.9500  -21.1400
            9   C1y C    26.9500  -19.8800
            10  C1y C    25.7600  -19.1800
            11  C1y C    28.0700  -19.1800
            12  C1z C    28.0700  -17.7800
            13  C1x C    26.9500  -17.0800
            14  C1y C    25.7600  -17.7800
            15  O5x O    21.0000  -21.8400
            16  C1a C    24.5000  -18.4800
            17  O1a O    24.5000  -17.0800
            18  C1a C    28.0700  -16.3800
            19  X   F    25.7600  -23.2400
            20  C1x C    30.5200  -19.1800
            21  C1y C    30.5200  -17.7800
            22  C1y C    29.3300  -17.0800
            23  C1a C    31.7100  -17.0800
            24  C5a C    29.3300  -15.5400
            25  C7a C    28.0700  -14.8400
            26  O5a O    30.4500  -14.8400
            27  O7a O    26.8800  -15.4700
            28  O6a O    28.0700  -13.4400
            29  C1b C    25.6941  -14.7260
            30  C1b C    24.4645  -15.3768
            31  C1b C    23.2650  -14.6236
            32  C1a C    22.0053  -15.2899
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21    7  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   21  23 1 #Down
            27   22  24 1 #Up
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   25  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
///
ENTRY       D04218                      Drug
NAME        Fluocortolone (USAN/INN)
FORMULA     C22H29FO4
EXACT_MASS  376.205
MOL_WEIGHT  376.4617
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: C05AA08 D07AC05 D07XC05 H02AB03
            Chemical structure group: DG00295
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Prednisolone [DR:D00427] derivative
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 152-97-6
            PubChem: 47206164
            LigandBox: D04218
            NIKKAJI: J5.871H
ATOM        27
            1   C2x C    22.7424  -19.3415
            2   C5x C    22.7424  -20.6678
            3   C2x C    23.9291  -21.3658
            4   C2y C    25.1158  -20.6678
            5   C1z C    25.1158  -19.3415
            6   C2x C    23.9291  -18.6435
            7   C1y C    26.3722  -21.3658
            8   C1x C    27.5589  -20.6678
            9   C1y C    27.5589  -19.3415
            10  C1y C    26.3722  -18.6435
            11  C1y C    28.7456  -18.6435
            12  C1z C    28.7456  -17.2474
            13  C1x C    27.5589  -16.5494
            14  C1y C    26.3722  -17.2474
            15  O5x O    21.5558  -21.3658
            16  C1a C    25.1158  -17.9454
            17  O1a O    25.1158  -16.5494
            18  C1a C    28.7456  -15.8513
            19  X   F    26.3722  -22.7619
            20  C1x C    31.1704  -18.6435
            21  C1y C    31.1704  -17.2474
            22  C1y C    29.9580  -16.5474
            23  C1a C    32.3790  -16.5495
            24  C5a C    29.9579  -15.1200
            25  O5a O    28.7470  -14.4209
            26  C1b C    31.1719  -14.4191
            27  O1a O    32.3682  -15.1099
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21    7  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   21  23 1 #Down
            27   22  24 1 #Up
            28   24  25 2
            29   24  26 1
            30   26  27 1
///
ENTRY       D04219                      Drug
NAME        Fluocortolone caproate (USAN)
FORMULA     C28H39FO5
EXACT_MASS  474.2782
MOL_WEIGHT  474.6047
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: C05AA08 D07AC05 D07XC05 H02AB03
            Chemical structure group: DG00295
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Prednisolone [DR:D00427] derivative
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 303-40-2
            PubChem: 47206165
            ChEBI: 177866
            LigandBox: D04219
            NIKKAJI: J5.488G
ATOM        34
            1   C2x C     6.7900  -20.3000
            2   C5x C     6.7900  -21.7000
            3   C2x C     7.9800  -22.4000
            4   C2y C     9.1700  -21.7000
            5   C1z C     9.1700  -20.3000
            6   C2x C     7.9800  -19.6700
            7   C1y C    10.3600  -22.4000
            8   C1x C    11.6200  -21.7000
            9   C1y C    11.6200  -20.3000
            10  C1y C    10.3600  -19.6700
            11  C1y C    12.8100  -19.6700
            12  C1z C    12.8100  -18.2700
            13  C1x C    11.6200  -17.5700
            14  C1y C    10.3600  -18.2700
            15  O5x O     5.6000  -22.4000
            16  C1a C     9.1700  -18.9700
            17  O1a O     9.1700  -17.5700
            18  C1a C    12.8100  -16.8700
            19  X   F    10.3600  -23.8000
            20  C1x C    15.2349  -19.6700
            21  C1y C    15.2349  -18.2700
            22  C1y C    14.0224  -17.5700
            23  C1a C    16.4660  -17.5590
            24  C5a C    14.0224  -16.1702
            25  O5a O    12.7932  -15.4603
            26  C1b C    15.2180  -15.4798
            27  O7a O    16.4052  -16.1652
            28  C7a C    17.5966  -15.4772
            29  C1b C    18.7859  -16.1639
            30  O6a O    17.5967  -14.0703
            31  C1b C    19.9762  -15.4766
            32  C1b C    21.1661  -16.1636
            33  C1b C    22.3561  -15.4764
            34  C1a C    23.5462  -16.1635
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21    7  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   21  23 1 #Down
            27   22  24 1 #Up
            28   24  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D04220                      Drug
NAME        Fluorodopa F 18 (USAN);
            Fluorodopa F18 (TN)
FORMULA     C9H10FNO4
EXACT_MASS  214.0619
MOL_WEIGHT  215.1784
REMARK      ATC code: V09IX05
            Product: D04220<US>
EFFICACY    Diagnostic aid (brain imaging), Radioactive agent
COMMENT     for use in positron emission tomography (PET)
DBLINKS     CAS: 92812-82-3
            PubChem: 47206166
            LigandBox: D04220
            NIKKAJI: J449.799F
ATOM        15
            1   C8y C    15.6250  -15.4941
            2   C8y C    15.6250  -16.8959
            3   C8x C    16.8389  -17.5968
            4   C8y C    18.0529  -16.8959
            5   C8y C    18.0529  -15.4941
            6   C8x C    16.8389  -14.7932
            7   O1a O    14.4110  -17.5968
            8   C1b C    19.2856  -14.7822
            9   C1c C    20.4923  -15.4788
            10  C6a C    21.6761  -14.7951
            11  O6a O    22.8716  -15.4853
            12  O6a O    21.6761  -13.3916
            13  N1a N    20.4927  -16.8955
            14  O1a O    14.3908  -14.7818
            15  X   F    19.8193  -17.8722
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1 #Up
            14    1  14 1
            15    4  15 1
///
ENTRY       D04221                      Drug
NAME        Fluorometholone acetate (USP);
            Fluorometholone 17-acetate;
            Flarex (TN)
FORMULA     C24H31FO5
EXACT_MASS  418.2156
MOL_WEIGHT  418.4983
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C14629
            ATC code: C05AA06 D07AB06 D07XB04 D10AA01 S01BA07 S01CB05
            Chemical structure group: DG00294
            Product (DG00294): D01367<JP/US> D04221<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 3801-06-7
            PubChem: 47206167
            ChEBI: 78354
            LigandBox: D04221
            NIKKAJI: J217.687D
ATOM        30
            1   C2x C    16.0712  -19.6831
            2   C5x C    16.0712  -21.0442
            3   C2x C    17.2499  -21.7247
            4   C2y C    18.4285  -21.0442
            5   C1z C    18.4285  -19.6831
            6   C2x C    17.2499  -19.0027
            7   C1y C    19.6072  -21.7247
            8   C1x C    20.7859  -21.0442
            9   C1y C    20.7859  -19.6831
            10  C1z C    19.6072  -19.0027
            11  C1y C    21.9646  -19.0027
            12  C1z C    21.9646  -17.6417
            13  C1x C    20.7859  -16.9612
            14  C1y C    19.6072  -17.6417
            15  C1x C    24.3219  -19.0027
            16  C1x C    24.3219  -17.6417
            17  C1z C    23.1432  -16.9612
            18  X   F    19.6098  -20.3637
            19  C1a C    21.9916  -16.2808
            20  C5a C    23.1484  -15.6002
            21  C1a C    24.3329  -14.9225
            22  C1a C    18.4255  -18.2830
            23  O1a O    18.4055  -16.9479
            24  C1a C    19.6163  -23.1162
            25  O5x O    14.8509  -21.7491
            26  O5a O    21.9253  -14.8873
            27  O7a O    24.3094  -16.2516
            28  C7a C    25.5385  -16.9241
            29  C1a C    26.7454  -16.1893
            30  O6a O    25.5709  -18.3530
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   20  21 1
            25    5  22 1 #Up
            26   14  23 1 #Up
            27    7  24 1 #Down
            28    2  25 2
            29   20  26 2
            30   17  27 1 #Down
            31   27  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D04222                      Drug
NAME        Fluorosalan (USAN);
            Flusalan (INN)
FORMULA     C14H8Br2F3NO2
EXACT_MASS  436.8874
MOL_WEIGHT  439.022
EFFICACY    Disinfectant
DBLINKS     CAS: 4776-06-1
            PubChem: 47206168
            LigandBox: D04222
            NIKKAJI: J10.960F
ATOM        22
            1   C8y C    13.7900  -16.5900
            2   C8x C    13.7900  -15.1900
            3   C8y C    15.0500  -14.4900
            4   C8x C    16.2400  -15.1900
            5   C8y C    16.2400  -16.5900
            6   C8y C    15.0500  -17.2900
            7   X   Br   12.6000  -17.2900
            8   X   Br   15.0500  -13.0200
            9   C5a C    17.5000  -17.2900
            10  O1a O    15.0500  -18.6900
            11  N1b N    18.6900  -16.5900
            12  O5a O    17.5000  -18.6900
            13  C8y C    19.8800  -17.2900
            14  C8x C    21.0700  -16.5900
            15  C8y C    22.2600  -17.2900
            16  C8x C    22.2600  -18.6900
            17  C8x C    21.0700  -19.3900
            18  C8x C    19.8800  -18.6900
            19  C1d C    23.5200  -16.5900
            20  X   F    24.7100  -15.8900
            21  X   F    22.8200  -15.3300
            22  X   F    24.2200  -17.7800
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     5   9 1
            10    6  10 1
            11    9  11 1
            12    9  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
///
ENTRY       D04223                      Drug
NAME        Fluparoxan hydrochloride (USAN);
            Fluparoxan hydrochloride hydrate
FORMULA     (C10H10FNO2. HCl)2. H2O
EXACT_MASS  480.103
MOL_WEIGHT  481.3178
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
EFFICACY    Antidepressant
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 111793-41-0
            PubChem: 47206169
            LigandBox: D04223
ATOM        31
            1   C8x C    23.0318  -15.4728
            2   C8x C    23.0318  -16.8731
            3   C8x C    24.2445  -17.5732
            4   C8y C    25.4572  -16.8731
            5   C8y C    25.4572  -15.4728
            6   C8y C    24.2445  -14.7727
            7   X   F    24.2445  -13.3726
            8   O2x O    26.6698  -17.5732
            9   C1y C    27.8824  -16.8731
            10  C1y C    27.8824  -15.4728
            11  O2x O    26.6698  -14.7727
            12  C1x C    29.2142  -17.3058
            13  N1x N    30.0373  -16.1729
            14  C1x C    29.2142  -15.0401
            15  O0  O    36.5452  -15.4730
            16  X   Cl   33.0400  -16.1000
            17  C8x C    23.0318  -15.4728
            18  C8x C    23.0318  -16.8731
            19  C8x C    24.2445  -17.5732
            20  C8y C    25.4572  -16.8731
            21  C8y C    25.4572  -15.4728
            22  C8y C    24.2445  -14.7727
            23  X   F    24.2445  -13.3726
            24  O2x O    26.6698  -14.7727
            25  C1y C    27.8824  -15.4728
            26  C1y C    27.8824  -16.8731
            27  O2x O    26.6698  -17.5732
            28  C1x C    29.2142  -17.3058
            29  N1x N    30.0373  -16.1729
            30  C1x C    29.2142  -15.0401
            31  X   Cl   33.0400  -16.1000
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13    9  12 1 #Down
            14   12  13 1
            15   13  14 1
            16   10  14 1 #Up
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   17  22 1
            23   22  23 1
            24   20  27 1
            25   27  26 1
            26   26  25 1
            27   25  24 1
            28   21  24 1
            29   26  28 1 #Down
            30   28  29 1
            31   29  30 1
            32   25  30 1 #Up
BRACKET     1    22.2600  -18.2700   22.2600  -12.6700
            1    33.8800  -12.6700   33.8800  -18.2700
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7  11  10   9   8  12  13  14  16
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
///
ENTRY       D04224                      Drug
NAME        Fluperamide (USAN/INN)
FORMULA     C30H32ClF3NO3
EXACT_MASS  546.2023
MOL_WEIGHT  547.0282
EFFICACY    Antiperistaltic
DBLINKS     CAS: 53179-10-5
            PubChem: 47206170
            NIKKAJI: J10.086B
ATOM        38
            1   C8x C     4.5500  -20.3700
            2   C8x C     4.5500  -21.7700
            3   C8x C     5.7624  -22.4700
            4   C8x C     6.9749  -21.7700
            5   C8y C     6.9749  -20.3700
            6   C8x C     5.7624  -19.6700
            7   C8x C     9.3997  -21.7700
            8   C8y C     9.3997  -20.3700
            9   C1d C     8.1873  -19.6700
            10  C8x C    10.6122  -22.4700
            11  C8x C    11.8246  -21.7700
            12  C8x C    11.8246  -20.3700
            13  C8x C    10.6122  -19.6700
            14  C1b C     8.1873  -18.2700
            15  C1b C     9.4018  -17.5688
            16  N1y N     9.4018  -16.1702
            17  C1x C    10.5979  -15.4795
            18  C1x C    10.5978  -14.0795
            19  C1z C     9.3853  -13.3796
            20  C1x C     8.1892  -14.0703
            21  C1x C     8.1893  -15.4703
            22  C8y C     9.3852  -11.9700
            23  C8x C    10.5937  -11.2722
            24  C8y C    10.5936   -9.8722
            25  C8y C     9.3812   -9.1723
            26  C8x C     8.1727   -9.8701
            27  C8x C     8.1728  -11.2701
            28  X   Cl    9.3811   -7.7700
            29  C1d C    11.7891   -9.1817
            30  X   F    13.0016   -8.4817
            31  X   F    11.0770   -7.9479
            32  X   F    12.4765  -10.3727
            33  O1a O     8.1729  -12.6796
            34  C7a C     5.9949  -18.5500
            35  O0  O     5.9868  -17.1505
            36  O6a O     4.7886  -19.2160
            37  C1a C     4.7954  -16.4714
            38  C1a C     7.2199  -16.4288
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   24  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   19  33 1
            37    9  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 1
            41   35  38 1
///
ENTRY       D04225                      Drug
NAME        Fluperolone acetate (USAN);
            Methral (TN)
FORMULA     C24H31FO6
EXACT_MASS  434.2105
MOL_WEIGHT  434.4977
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB05
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
INTERACTION  
DBLINKS     CAS: 2119-75-7
            PubChem: 47206171
            LigandBox: D04225
            NIKKAJI: J7.327J
ATOM        31
            1   C2x C    18.7600  -29.1900
            2   C5x C    18.7600  -30.5200
            3   C2x C    19.9500  -31.2200
            4   C2y C    21.1400  -30.5200
            5   C1z C    21.1400  -29.1900
            6   C2x C    19.9500  -28.4900
            7   C1x C    22.3300  -31.2200
            8   C1x C    23.5200  -30.5200
            9   C1y C    23.5200  -29.1900
            10  C1z C    22.3300  -28.4900
            11  C1y C    24.5700  -28.4900
            12  C1z C    24.5700  -27.1600
            13  C1x C    23.5200  -26.4600
            14  C1y C    22.3300  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1x C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.6400  -31.2200
            19  C1a C    21.1400  -27.7900
            20  X   F    22.3300  -29.8200
            21  O1a O    21.1400  -26.4600
            22  C1a C    24.5700  -25.7600
            23  O1a O    27.0900  -25.5500
            24  C5a C    25.6900  -24.8500
            25  O5a O    26.9024  -24.1500
            26  C1c C    24.4776  -24.1500
            27  O7a O    23.2821  -24.8404
            28  C7a C    22.0947  -24.1549
            29  C1a C    20.9035  -24.8429
            30  O6a O    22.0945  -22.7502
            31  C1a C    24.4775  -22.7502
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   17  24 1 #Up
            28   24  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   26  31 1 #Up
///
ENTRY       D04226                      Drug
NAME        Flupirtine maleate (USAN)
FORMULA     C15H17FN4O2. C4H4O4
EXACT_MASS  420.1445
MOL_WEIGHT  420.3916
REMARK      ATC code: N02BG07
            Chemical structure group: DG00831
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 75507-68-5
            PubChem: 47206172
            LigandBox: D04226
            NIKKAJI: J252.863K
ATOM        30
            1   C8y C    16.4929   -5.8472
            2   C8x C    16.4929   -7.2504
            3   C8x C    17.7081   -7.9520
            4   C8y C    18.9234   -7.2504
            5   C8y C    18.9234   -5.8472
            6   N5x N    17.7081   -5.1456
            7   N1b N    15.2778   -5.1456
            8   N1a N    20.1573   -5.1345
            9   N1b N    20.1573   -7.9630
            10  C1b C    14.0795   -5.8375
            11  C7a C    21.3652   -7.2657
            12  C8y C    12.8894   -5.1505
            13  C8x C    12.8893   -3.7426
            14  C8x C    11.6740   -3.0411
            15  C8y C    10.4589   -3.7428
            16  C8x C    10.4591   -5.1507
            17  C8x C    11.6743   -5.8522
            18  X   F     9.2436   -3.0414
            19  O7a O    22.5503   -7.9501
            20  O6a O    21.3656   -5.8476
            21  C1b C    23.7470   -7.2592
            22  C1a C    24.9376   -7.9468
            23  C2b C    32.1099   -4.6926
            24  C2b C    30.4361   -4.6926
            25  C6a C    32.7375   -5.8781
            26  C6a C    29.8085   -5.8781
            27  O6a O    32.1099   -6.9939
            28  O6a O    34.1321   -5.8781
            29  O6a O    28.4138   -5.8781
            30  O6a O    30.4361   -6.9939
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     4   9 1
            10    7  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   11  19 1
            21   11  20 2
            22   19  21 1
            23   21  22 1
            24   23  24 2
            25   23  25 1
            26   24  26 1
            27   25  27 1
            28   25  28 2
            29   26  29 1
            30   26  30 2
///
ENTRY       D04227                      Drug
NAME        Fluprednisolone (USAN/INN);
            Alphadrol (TN)
FORMULA     C21H27FO5
EXACT_MASS  378.1843
MOL_WEIGHT  378.4345
REMARK      Same as: C14618
            Chemical structure group: DG02888
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 53-34-9
            PubChem: 47206173
            ChEBI: 34474
            LigandBox: D04227
            NIKKAJI: J4.143B
ATOM        27
            1   C2x C    16.6657  -19.6629
            2   C5x C    16.6657  -21.0266
            3   C2x C    17.8466  -21.7084
            4   C2y C    19.0275  -21.0266
            5   C1z C    19.0275  -19.6629
            6   C2x C    17.8466  -18.9811
            7   C1y C    20.2085  -21.7084
            8   C1x C    21.3894  -21.0266
            9   C1y C    21.3894  -19.6629
            10  C1y C    20.2085  -18.9811
            11  C1y C    22.5704  -18.9811
            12  C1z C    22.5704  -17.6175
            13  C1x C    21.3894  -16.9357
            14  C1y C    20.2085  -17.6175
            15  C1x C    24.9321  -18.9811
            16  C1x C    24.9321  -17.6175
            17  C1z C    23.7513  -16.9357
            18  C1a C    22.4575  -16.2540
            19  C5a C    23.7565  -15.5722
            20  X   F    20.2176  -23.1025
            21  O5x O    15.4430  -21.7329
            22  C1b C    24.9432  -14.8930
            23  O5a O    22.5311  -14.8578
            24  O1a O    19.0245  -16.9266
            25  O1a O    25.0601  -16.5758
            26  O1a O    26.1377  -15.5891
            27  C1a C    19.0245  -18.2601
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    7  20 1 #Down
            24    2  21 2
            25   19  22 1
            26   19  23 2
            27   14  24 1 #Up
            28   17  25 1 #Down
            29   22  26 1
            30    5  27 1 #Up
///
ENTRY       D04228                      Drug
NAME        Fluprednisolone valerate (USAN)
FORMULA     C26H35FO6
EXACT_MASS  462.2418
MOL_WEIGHT  462.5509
REMARK      Chemical structure group: DG02888
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 23257-44-5
            PubChem: 47206174
            LigandBox: D04228
            NIKKAJI: J318.438B
ATOM        33
            1   C2x C    16.6657  -19.6629
            2   C5x C    16.6657  -21.0266
            3   C2x C    17.8466  -21.7084
            4   C2y C    19.0275  -21.0266
            5   C1z C    19.0275  -19.6629
            6   C2x C    17.8466  -18.9811
            7   C1y C    20.2085  -21.7084
            8   C1x C    21.3894  -21.0266
            9   C1y C    21.3894  -19.6629
            10  C1y C    20.2085  -18.9811
            11  C1y C    22.5704  -18.9811
            12  C1z C    22.5704  -17.6175
            13  C1x C    21.3894  -16.9357
            14  C1y C    20.2085  -17.6175
            15  C1x C    24.9321  -18.9811
            16  C1x C    24.9321  -17.6175
            17  C1z C    23.7513  -16.9357
            18  C1a C    22.4575  -16.2540
            19  C5a C    23.7565  -15.5722
            20  X   F    20.2176  -23.1025
            21  O5x O    15.4430  -21.7329
            22  C1b C    24.9432  -14.8930
            23  O5a O    22.5311  -14.8578
            24  O1a O    19.0245  -16.9266
            25  O7a O    25.0601  -16.5758
            26  O1a O    26.1377  -15.5891
            27  C1a C    19.0245  -18.2601
            28  C7a C    26.0636  -17.5661
            29  C1b C    27.3905  -17.2011
            30  O6a O    25.7079  -18.9300
            31  C1b C    28.3858  -18.1834
            32  C1b C    29.7629  -17.8041
            33  C1a C    30.7412  -18.7687
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    7  20 1 #Down
            24    2  21 2
            25   19  22 1
            26   19  23 2
            27   14  24 1 #Up
            28   17  25 1 #Down
            29   22  26 1
            30    5  27 1 #Up
            31   25  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 1
///
ENTRY       D04229                      Drug
NAME        Fluproquazone (USAN/INN);
            Tormosyl (TN)
FORMULA     C18H17FN2O
EXACT_MASS  296.1325
MOL_WEIGHT  296.3388
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Proquazone derivative
DBLINKS     CAS: 40507-23-1
            PubChem: 47206175
            LigandBox: D04229
            NIKKAJI: J16.529H
ATOM        22
            1   C8x C    13.4400  -13.5100
            2   C8y C    13.4400  -12.1100
            3   C8x C    14.6300  -11.4100
            4   C8y C    15.8900  -12.1100
            5   C8y C    15.8900  -13.5100
            6   C8x C    14.6300  -14.2100
            7   N4y N    17.0800  -11.4100
            8   C8y C    18.2700  -12.1100
            9   N5x N    18.2700  -13.5100
            10  C8y C    17.0800  -14.2100
            11  O5x O    19.4600  -11.4100
            12  C1c C    17.0800  -10.0100
            13  C1a C    18.2700   -9.3100
            14  C1a C    15.8900   -9.3100
            15  C1a C    12.2500  -11.4100
            16  C8y C    17.0800  -15.6100
            17  C8x C    18.2700  -16.3100
            18  C8x C    18.2700  -17.7100
            19  C8y C    17.0800  -18.4100
            20  C8x C    15.8900  -17.7100
            21  C8x C    15.8900  -16.3100
            22  X   F    17.0800  -19.8100
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13    7  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   10  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
///
ENTRY       D04230                      Drug
NAME        Fluquazone (USAN/INN)
FORMULA     C16H10ClF3N2O
EXACT_MASS  338.0434
MOL_WEIGHT  338.7116
EFFICACY    Anti-inflammatory
COMMENT     Proquazone derivative
DBLINKS     CAS: 37554-40-8
            PubChem: 47206176
            LigandBox: D04230
            NIKKAJI: J19.449B
ATOM        23
            1   C8x C    11.6900  -16.9400
            2   C8y C    11.6900  -18.3400
            3   C8x C    12.9024  -19.0400
            4   C8y C    14.1149  -18.3400
            5   C8y C    14.1149  -16.9400
            6   C8x C    12.9024  -16.2400
            7   C8y C    15.3273  -19.0400
            8   N5x N    16.5398  -18.3400
            9   C8y C    16.5398  -16.9400
            10  N4y N    15.3273  -16.2400
            11  O5x O    17.7373  -16.2485
            12  C8y C    15.3273  -20.4400
            13  C8x C    14.1169  -21.1388
            14  C8x C    14.1169  -22.5388
            15  C8x C    15.3293  -23.2388
            16  C8x C    16.5398  -22.5400
            17  C8x C    16.5398  -21.1400
            18  C1b C    15.3273  -14.8400
            19  C1d C    16.5418  -14.1388
            20  X   F    17.7542  -13.4388
            21  X   F    15.8370  -12.9179
            22  X   F    17.2366  -15.3427
            23  X   Cl   10.4776  -19.0400
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25    2  23 1
///
ENTRY       D04231                      Drug
NAME        Fluradoline hydrochloride (USAN)
FORMULA     C17H16FNOS. HCl
EXACT_MASS  337.0703
MOL_WEIGHT  337.8394
EFFICACY    Analgesic
DBLINKS     CAS: 77590-97-7
            PubChem: 47206177
            LigandBox: D04231
ATOM        22
            1   C8y C    28.6329  -13.0735
            2   O2x O    29.8888  -12.4644
            3   C8y C    31.1559  -13.0607
            4   C8y C    31.4759  -14.4134
            5   C8y C    28.3317  -14.4497
            6   C2x C    30.6178  -15.5226
            7   C2y C    29.2166  -15.5348
            8   C8x C    27.5985  -12.1306
            9   C8x C    26.2645  -12.5550
            10  C8y C    25.9632  -13.9311
            11  C8x C    26.9978  -14.8741
            12  C8x C    32.8168  -14.8155
            13  C8x C    33.8355  -13.8555
            14  C8x C    33.5156  -12.5028
            15  C8x C    32.1747  -12.1006
            16  X   F    24.5960  -14.3662
            17  S2a S    28.5397  -16.7165
            18  C1b C    27.1379  -16.7167
            19  C1b C    26.4372  -17.9309
            20  N1b N    25.0355  -17.9311
            21  C1a C    24.3468  -19.1247
            22  X   Cl   32.8539  -17.1556
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18   10  16 1
            19    7  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
///
ENTRY       D04232                      Drug
NAME        Fluretofen (USAN)
FORMULA     C14H9F
EXACT_MASS  196.0688
MOL_WEIGHT  196.2197
EFFICACY    Anti-inflammatory, Antithrombotic
DBLINKS     CAS: 56917-29-4
            PubChem: 47206178
            LigandBox: D04232
            NIKKAJI: J14.545I
ATOM        15
            1   C8x C    27.0900  -17.7100
            2   C8x C    27.0900  -16.3100
            3   C8x C    28.2800  -15.6100
            4   C8y C    29.4700  -16.3100
            5   C8y C    29.4700  -17.7100
            6   C8x C    28.2800  -18.4100
            7   C8y C    30.7300  -15.6100
            8   X   F    30.7300  -18.4100
            9   C8x C    30.7300  -14.2100
            10  C8x C    31.9200  -13.5100
            11  C8y C    33.1100  -14.2100
            12  C8x C    33.1100  -15.6100
            13  C8x C    31.9200  -16.3100
            14  C3b C    34.3700  -13.5100
            15  C3a C    35.5600  -12.8100
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    7  13 1
            15   11  14 1
            16   14  15 3
///
ENTRY       D04233                      Drug
NAME        Flurocitabine (USAN/INN)
FORMULA     C9H10FN3O4
EXACT_MASS  243.0655
MOL_WEIGHT  243.1918
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
INTERACTION  
DBLINKS     CAS: 37717-21-8
            PubChem: 47206179
            LigandBox: D04233
            NIKKAJI: J17.577C
ATOM        17
            1   C1y C    12.3200  -27.0900
            2   C1y C    12.7400  -28.4200
            3   C1y C    14.1400  -28.4200
            4   C1y C    14.5600  -27.0900
            5   O2x O    13.4400  -26.2500
            6   O2x O    15.2600  -29.1900
            7   C8y C    16.3800  -28.3500
            8   N4y N    15.9600  -27.0900
            9   C1b C    11.1300  -26.3900
            10  O1a O     9.9400  -27.0900
            11  O1a O    11.9124  -29.5492
            12  N5x N    17.7516  -28.6307
            13  C8y C    18.6804  -27.5832
            14  C8y C    18.2604  -26.3232
            15  C8x C    16.8889  -26.0425
            16  N2a N    20.0606  -27.8656
            17  X   F    19.1951  -25.2692
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     4   8 1
            10    1   9 1 #Up
            11    9  10 1
            12    2  11 1 #Down
            13    7  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17    8  15 1
            18   13  16 2
            19   14  17 1
///
ENTRY       D04234                      Drug
NAME        Flurofamide (USAN/INN)
FORMULA     C7H9FN3O2P
EXACT_MASS  217.0416
MOL_WEIGHT  217.1374
EFFICACY    Antibacterial, Urease inhibitor
TARGET      urease [KO:K01428 K01429 K01430 K14048]
DBLINKS     CAS: 70788-28-2
            PubChem: 47206180
            LigandBox: D04234
            NIKKAJI: J18.829H
ATOM        14
            1   C8x C    18.3400  -18.2000
            2   C8y C    18.3400  -19.6000
            3   C8x C    19.5524  -20.3000
            4   C8x C    20.7649  -19.6000
            5   C8y C    20.7649  -18.2000
            6   C8x C    19.5524  -17.5000
            7   X   F    17.1276  -20.3000
            8   C5a C    21.9960  -17.4890
            9   N1b N    23.2012  -18.1847
            10  O5a O    21.9957  -16.1001
            11  P1a P    24.3835  -17.5019
            12  N1a N    25.5775  -18.1912
            13  O3b O    24.3835  -16.1002
            14  N1a N    25.5790  -16.8114
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
///
ENTRY       D04235                      Drug
NAME        Flurogestone acetate (USAN)
FORMULA     C23H31FO5
EXACT_MASS  406.2156
MOL_WEIGHT  406.4876
REMARK      Same as: C15432
EFFICACY    Estuary inducer (veterinary)
COMMENT     Progestin
DBLINKS     CAS: 2529-45-5
            PubChem: 47206181
            ChEBI: 79932
            LigandBox: D04235
            NIKKAJI: J7.601E
ATOM        29
            1   C1x C    20.0900  -21.6300
            2   C5x C    20.0900  -22.9600
            3   C2x C    21.2800  -23.6600
            4   C2y C    22.4700  -22.9600
            5   C1z C    22.4700  -21.6300
            6   C1x C    21.2800  -20.9300
            7   C1x C    23.7300  -23.6600
            8   C1x C    24.9200  -22.9600
            9   C1y C    24.9200  -21.6300
            10  C1z C    23.7300  -20.9300
            11  C1y C    26.1800  -20.9300
            12  C1z C    26.1800  -19.4600
            13  C1x C    24.9200  -18.7600
            14  C1y C    23.7300  -19.4600
            15  O5x O    18.9000  -23.6600
            16  C1a C    22.4700  -20.2300
            17  O1a O    22.4700  -18.7600
            18  C1a C    26.1800  -18.0600
            19  X   F    23.7300  -22.2600
            20  C1x C    28.6049  -20.9300
            21  C1x C    28.6049  -19.4600
            22  C1z C    27.3924  -18.7600
            23  C5a C    27.3924  -17.3602
            24  C1a C    26.1632  -16.6503
            25  O5a O    28.5880  -16.6698
            26  O7a O    28.5879  -18.0696
            27  C7a C    29.7753  -18.7551
            28  C1a C    30.9665  -18.0671
            29  O6a O    29.7755  -20.1598
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   22  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D04236                      Drug
NAME        Flurothyl (USAN);
            Flurotyl (INN);
            Indoklon (TN)
FORMULA     C4H4F6O
EXACT_MASS  182.0166
MOL_WEIGHT  182.0644
EFFICACY    Stimulant (central)
DBLINKS     CAS: 333-36-8
            PubChem: 47206182
            LigandBox: D04236
            NIKKAJI: J5.680D
ATOM        11
            1   C1d C    10.8024  -13.4400
            2   C1b C    12.0149  -14.1400
            3   O2a O    13.2273  -13.4400
            4   C1b C    14.4397  -14.1400
            5   C1d C    15.6522  -13.4400
            6   X   F     9.5733  -12.7302
            7   X   F    10.0970  -14.6621
            8   X   F    11.4967  -12.2374
            9   X   F    16.8646  -12.7400
            10  X   F    16.3533  -14.6675
            11  X   F    14.9647  -12.2365
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     1   7 1
            7     1   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1
///
ENTRY       D04237                      Drug
NAME        Fluroxene (USAN);
            Fluoromar (TN)
FORMULA     C4H5F3O
EXACT_MASS  126.0292
MOL_WEIGHT  126.0771
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 406-90-6
            PubChem: 47206183
            LigandBox: D04237
            NIKKAJI: J1.530J
ATOM        8
            1   C1d C    18.3480  -18.9521
            2   C1b C    19.5589  -19.6511
            3   O2a O    20.7697  -18.9521
            4   C2b C    21.9804  -19.6511
            5   C2a C    23.1913  -18.9521
            6   X   F    17.1205  -18.2432
            7   X   F    17.6435  -20.1726
            8   X   F    19.0414  -17.7511
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   6 1
            6     1   7 1
            7     1   8 1
///
ENTRY       D04238                      Drug
NAME        Flutiazin (USAN/INN)
FORMULA     C14H8F3NO2S
EXACT_MASS  311.0228
MOL_WEIGHT  311.279
EFFICACY    Anti-inflammatory (veterinary)
DBLINKS     CAS: 7220-56-6
            PubChem: 47206184
            LigandBox: D04238
            NIKKAJI: J8.911G
ATOM        21
            1   C8x C     9.4500  -19.5300
            2   C8y C     9.4500  -18.1300
            3   C8x C    10.6400  -17.4300
            4   C8y C    11.9000  -18.1300
            5   C8y C    11.9000  -19.5300
            6   C8x C    10.6400  -20.2300
            7   N4x N    13.0900  -17.4300
            8   C8y C    14.2800  -18.1300
            9   C8y C    14.2800  -19.5300
            10  S2x S    13.0900  -20.2300
            11  C8y C    15.5400  -17.4300
            12  C8x C    16.7300  -18.1300
            13  C8x C    16.7300  -19.5300
            14  C8x C    15.5400  -20.2300
            15  C6a C    15.5400  -16.0300
            16  C1d C     8.2600  -17.4300
            17  O6a O    16.7524  -15.3300
            18  O6a O    14.3276  -15.3300
            19  X   F     7.0476  -16.7300
            20  X   F     8.9649  -16.2204
            21  X   F     7.5551  -18.6396
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   11  15 1
            18    2  16 1
            19   15  17 1
            20   15  18 2
            21   16  19 1
            22   16  20 1
            23   16  21 1
///
ENTRY       D04239                      Drug
NAME        Fluzinamide (USAN/INN)
FORMULA     C12H13F3N2O2
EXACT_MASS  274.0929
MOL_WEIGHT  274.239
EFFICACY    Anticonvulsant
DBLINKS     CAS: 76263-13-3
            PubChem: 47206185
            LigandBox: D04239
            NIKKAJI: J32.527I
ATOM        19
            1   O2a O    24.4903  -15.9675
            2   C1y C    23.2852  -15.2710
            3   C1x C    22.9194  -13.9031
            4   N1y N    21.5515  -14.2690
            5   C1x C    21.9173  -15.6368
            6   C5a C    20.3250  -13.5601
            7   N1b N    19.1141  -14.2587
            8   O5a O    20.3258  -12.1508
            9   C1a C    17.9178  -13.5674
            10  C8y C    25.7136  -15.2620
            11  C8x C    26.9071  -15.9519
            12  C8y C    28.1199  -15.2526
            13  C8x C    28.1207  -13.8526
            14  C8x C    26.9272  -13.1627
            15  C8x C    25.7144  -13.8620
            16  C1d C    29.3502  -15.9639
            17  X   F    30.5453  -16.6550
            18  X   F    30.0474  -14.7578
            19  X   F    28.6462  -17.1817
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 2
            9     7   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
///
ENTRY       D04241                      Drug
NAME        Fodipir (USAN/INN)
FORMULA     C22H32N4O14P2
EXACT_MASS  638.139
MOL_WEIGHT  638.4554
EFFICACY    Pharmaceutic aid (excipient)
DBLINKS     CAS: 118248-91-2
            PubChem: 47206187
            LigandBox: D04241
ATOM        42
            1   C8y C    15.4941  -17.9640
            2   C8y C    14.3608  -18.6724
            3   C8x C    14.3608  -20.0890
            4   C1b C    13.1566  -17.9640
            5   C8y C    16.6982  -18.6724
            6   N5x N    15.4941  -20.7265
            7   O2b O    12.0233  -18.6724
            8   C8y C    16.6982  -20.0890
            9   O1a O    17.8316  -17.9640
            10  P1b P    10.6066  -18.6724
            11  C1a C    17.7607  -20.6557
            12  O1c O     9.2608  -18.6724
            13  O1c O    10.6066  -20.1599
            14  O1c O    10.6066  -17.1849
            15  C1b C    15.4941  -16.5474
            16  N1c N    16.6982  -15.8391
            17  C1b C    16.6982  -14.4224
            18  C6a C    15.4941  -13.7141
            19  O6a O    14.2191  -14.4224
            20  O6a O    15.4941  -12.2974
            21  C1b C    17.9280  -16.5424
            22  C1b C    19.1305  -15.8414
            23  N1c N    20.3412  -16.5337
            24  C1b C    21.5364  -15.8371
            25  C1b C    20.2765  -17.9635
            26  C6a C    21.4943  -18.7424
            27  O6a O    22.7678  -18.0821
            28  O6a O    21.5010  -20.1573
            29  C8y C    21.5307  -14.4225
            30  C8y C    22.7428  -13.7160
            31  C8x C    22.7370  -12.2993
            32  N5x N    21.5072  -11.5961
            33  C8y C    20.2950  -12.3026
            34  C8y C    20.3009  -13.7192
            35  C1a C    19.0749  -11.6048
            36  O1a O    19.0865  -14.4270
            37  C1b C    23.9538  -14.4086
            38  O2b O    25.1489  -13.7120
            39  P1b P    26.5656  -13.7120
            40  O1c O    27.9822  -13.7120
            41  O1c O    26.5656  -12.2976
            42  O1c O    26.5656  -15.1305
BOND        43
            1     2   1 1
            2     2   3 2
            3     2   4 1
            4     1   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14    6   8 2
            15    1  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
            21   16  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   24  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   29  34 1
            36   33  35 1
            37   34  36 1
            38   30  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 2
            43   39  42 1
///
ENTRY       D04242                      Drug
NAME        Fontolizumab (USAN/INN)
EFFICACY    Immunomodulator, Anti-IFN-gamma antibody
COMMENT     Monoclonal antibody
            Immunoregulatory agent to treat auto-immune diseases
TARGET      IFNG [HSA:3458] [KO:K04687]
DBLINKS     CAS: 326859-36-3
            PubChem: 47206188
///
ENTRY       D04243                      Drug
NAME        Forasartan (USAN/INN)
FORMULA     C23H28N8
EXACT_MASS  416.2437
MOL_WEIGHT  416.522
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 145216-43-9
            PubChem: 47206189
            ChEBI: 141552
            LigandBox: D04243
            NIKKAJI: J557.449H
ATOM        31
            1   C8x C    22.0500  -21.0000
            2   C8y C    23.2400  -21.7000
            3   C8x C    20.7900  -21.7000
            4   C8x C    23.2400  -23.1000
            5   C1b C    24.4300  -21.0000
            6   C8y C    20.7900  -23.1000
            7   N5x N    22.0500  -23.8000
            8   C8y C    19.6000  -23.8000
            9   C8y C    18.3400  -23.1000
            10  C8x C    17.1500  -23.8000
            11  C8x C    17.1500  -25.2000
            12  C8x C    18.4100  -25.9000
            13  C8x C    19.6000  -25.2000
            14  C8y C    18.3400  -21.7000
            15  N5x N    19.5300  -20.8600
            16  N5x N    19.0400  -19.4600
            17  N5x N    17.6400  -19.4600
            18  N4x N    17.2200  -20.8600
            19  N4y N    25.6481  -21.6901
            20  N5x N    26.0775  -23.0231
            21  C8y C    27.4839  -23.0259
            22  N5x N    27.9211  -21.6892
            23  C8y C    26.7850  -20.8604
            24  C1b C    26.7848  -19.4602
            25  C1b C    28.0161  -18.7491
            26  C1b C    28.0157  -17.3601
            27  C1a C    29.2162  -16.6666
            28  C1b C    28.3152  -24.1753
            29  C1b C    29.7500  -24.1449
            30  C1b C    30.4777  -25.3460
            31  C1a C    31.8498  -25.3169
BOND        34
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     6   8 1
            8     6   7 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 1
            21    5  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   21  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       D04244                      Drug
NAME        Formocortal (USAN/INN);
            Deflamene (TN)
FORMULA     C29H38ClFO8
EXACT_MASS  568.2239
MOL_WEIGHT  569.0586
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: S01BA12
EFFICACY    Anti-inflammatory (ophthalmic), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2825-60-7
            PubChem: 47206190
            LigandBox: D04244
            NIKKAJI: J7.916B
ATOM        39
            1   C1x C    18.8300  -28.6300
            2   C2y C    18.8300  -29.9600
            3   C2x C    20.0200  -30.6600
            4   C2y C    21.1400  -29.9600
            5   C1z C    21.1400  -28.6300
            6   C1x C    20.0200  -28.0000
            7   C2y C    22.3300  -30.6600
            8   C1x C    23.5200  -29.9600
            9   C1y C    23.5200  -28.6300
            10  C1z C    22.3300  -28.0000
            11  C1y C    24.5700  -28.0000
            12  C1z C    24.5700  -26.6700
            13  C1x C    23.5200  -25.9700
            14  C1y C    22.3300  -26.6700
            15  C1x C    26.8800  -28.0000
            16  C1y C    26.8800  -26.6700
            17  C1z C    25.6900  -25.9700
            18  O2a O    17.7100  -30.6600
            19  C1a C    21.1400  -27.3000
            20  X   F    22.3300  -29.2600
            21  O1a O    21.1400  -25.9700
            22  C1a C    24.5700  -25.2700
            23  C5a C    25.6900  -24.1500
            24  O2x O    27.0900  -25.0600
            25  O2x O    28.2800  -26.6700
            26  C1z C    28.4900  -25.0600
            27  C1a C    29.8200  -25.0600
            28  C1a C    28.4900  -23.8000
            29  C4a C    22.3300  -32.0600
            30  O5a O    26.8800  -23.4500
            31  C1b C    24.5000  -23.4500
            32  O7a O    23.3100  -24.1500
            33  O4a O    23.5424  -32.7600
            34  C1b C    16.4738  -30.0029
            35  C1b C    15.2572  -30.7629
            36  X   Cl   14.0098  -30.0999
            37  C7a C    22.0919  -23.4599
            38  C1a C    20.9105  -24.1550
            39  O6a O    22.1502  -22.0506
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   16  25 1 #Down
            29   24  26 1
            30   26  25 1
            31   26  27 1
            32   26  28 1
            33    7  29 1
            34   23  30 2
            35   23  31 1
            36   31  32 1
            37   29  33 2
            38   18  34 1
            39   34  35 1
            40   35  36 1
            41   32  37 1
            42   37  38 1
            43   37  39 2
///
ENTRY       D04245                      Drug
NAME        Forodesine hydrochloride (JAN/USAN)
FORMULA     C11H14N4O4. HCl
EXACT_MASS  302.0782
MOL_WEIGHT  302.7142
REMARK      Therapeutic category: 4291
            Chemical structure group: DG01392
            Product (DG01392): D04245<JP>
EFFICACY    Antineoplastic, Purine nucleoside phosphorylase (PNP) inhibitor
COMMENT     Treatment of T-Cell malignancies such as acute lymphoblastic leukemia (ALL) and cutaneous T-Cell lymphoma (CTCL)
TARGET      PNP [HSA:4860] [KO:K03783]
DBLINKS     CAS: 284490-13-7
            PubChem: 47206191
            LigandBox: D04245
            NIKKAJI: J2.601.658D
ATOM        20
            1   C1y C    27.1514  -16.5810
            2   C1y C    28.5506  -16.5810
            3   C1y C    28.9829  -15.2503
            4   N1x N    27.8510  -14.4280
            5   C1y C    26.7191  -15.2503
            6   O1a O    26.3291  -17.7129
            7   O1a O    29.3729  -17.7129
            8   C1b C    25.4003  -14.8218
            9   C8y C    30.3017  -14.8218
            10  O1a O    24.3567  -15.7614
            11  C8y C    31.3625  -15.7417
            12  C8y C    32.5653  -15.0188
            13  N4x N    32.2495  -13.6515
            14  C8x C    30.8515  -13.5293
            15  N5x N    31.3871  -17.1407
            16  C8x C    32.6109  -17.8189
            17  N4x N    33.8137  -17.0959
            18  C8y C    33.7891  -15.6970
            19  O5x O    34.9994  -14.9696
            20  X   Cl   38.2745  -16.5110
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Down
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   11  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   12  18 1
            21   18  19 2
///
ENTRY       D04246            Mixture   Drug
NAME        Fradiomycin sulfate and betamethasone sodium phosphate;
            Rinderon A (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Betamethasone sodium phosphate [DR:D00972]
REMARK      Therapeutic category: 1319 1329
            ATC code: S01CA05 S03CA06
            Product: D04246<JP>
EFFICACY    Antibacterial
DBLINKS     PubChem: 17398032
///
ENTRY       D04247                      Drug
NAME        Fosarilate (USAN/INN)
FORMULA     C17H28ClO5P
EXACT_MASS  378.1363
MOL_WEIGHT  378.828
EFFICACY    Antiviral
DBLINKS     CAS: 73514-87-1
            PubChem: 47206192
            LigandBox: D04247
            NIKKAJI: J33.144I
ATOM        24
            1   C8x C    15.6425  -14.8900
            2   C8y C    15.6425  -16.2925
            3   C8x C    16.8570  -16.9937
            4   C8x C    18.0716  -16.2925
            5   C8y C    18.0716  -14.8900
            6   C8y C    16.8570  -14.1888
            7   O2a O    14.4280  -16.9937
            8   C1a C    13.2304  -16.3021
            9   O2a O    19.3049  -14.1778
            10  X   Cl   16.8570  -12.7866
            11  C1b C    20.5034  -14.8900
            12  C1b C    21.7180  -14.1888
            13  C1b C    22.9326  -14.8900
            14  C1b C    24.1471  -14.1888
            15  C1b C    25.3617  -14.8900
            16  C1b C    26.5762  -14.1888
            17  P1b P    27.7961  -14.8900
            18  O2b O    29.0107  -14.1888
            19  C1b C    30.2087  -14.8810
            20  C1a C    31.4316  -14.1751
            21  O2b O    27.7975  -16.3100
            22  O3b O    27.7961  -13.4900
            23  C1b C    29.0050  -17.0055
            24  C1a C    30.1960  -16.3162
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   17  21 1
            22   17  22 2
            23   21  23 1
            24   23  24 1
///
ENTRY       D04248                      Drug
NAME        Fosazepam (USAN/INN)
FORMULA     C18H18ClN2O2P
EXACT_MASS  360.0794
MOL_WEIGHT  360.7745
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 35322-07-7
            PubChem: 47206193
            LigandBox: D04248
            NIKKAJI: J19.451D
ATOM        24
            1   C2y C    32.0631  -15.9778
            2   C8y C    31.2204  -14.8674
            3   C8y C    31.5559  -13.5097
            4   N1y N    32.8177  -12.9311
            5   N2x N    33.4699  -15.9330
            6   C5x C    34.0722  -13.5539
            7   C1x C    34.3589  -14.9236
            8   C8x C    30.5480  -12.5406
            9   C8x C    29.2051  -12.9289
            10  C8y C    28.8697  -14.2867
            11  C8x C    29.8775  -15.2555
            12  O5x O    35.1171  -12.6188
            13  X   Cl   27.5039  -14.6814
            14  C8y C    31.4282  -17.2284
            15  C8x C    30.0256  -17.2284
            16  C8x C    29.3251  -18.4417
            17  C8x C    30.0256  -19.6550
            18  C8x C    31.4282  -19.6550
            19  C8x C    32.1287  -18.4417
            20  C1b C    32.8395  -11.2053
            21  P1a P    34.0578  -10.5273
            22  C1a C    35.2702   -9.8273
            23  O3b O    34.7443  -11.7377
            24  C1a C    33.3636   -9.3032
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22    4  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 1
///
ENTRY       D04249            Mixture   Drug
NAME        Oxytetracycline hydrochloride and hydrocortisone acetate;
            Terra-cortril (TN);
            Tetrazol (TN)
COMPONENT   Oxytetracycline hydrochloride [DR:D01596], Hydrocortisone acetate [DR:D00165]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 17398033
///
ENTRY       D04250            Mixture   Drug
NAME        Fradiomycin sulfate and methylprednisolone;
            Neo medrol EE (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Methylprednisolone [DR:D00407]
REMARK      Therapeutic category: 1319
            ATC code: D07CA02 S01CA08
            Product: D04250<JP>
EFFICACY    Antibacterial
DBLINKS     PubChem: 17398034
///
ENTRY       D04251            Mixture   Drug
NAME        Tetrahydrozoline hydrochloride and prednisolone;
            Cor tyzine (TN)
COMPONENT   Tetrahydrozoline hydrochloride [DR:D01023], Prednisolone [DR:D00472]
REMARK      Therapeutic category: 1329
            ATC code: R01AD52
            Product: D04251<JP>
EFFICACY    Anti-inflammatory, Vasoconstrictor (nasal spray)
INTERACTION  
DBLINKS     PubChem: 17398035
///
ENTRY       D04252            Mixture   Drug
NAME        Nicotinamide and papaverine hydrochloride;
            Stomin A (TN)
COMPONENT   Nicotinamide [DR:D00036], Papaverine hydrochloride [DR:D02218]
REMARK      Therapeutic category: 1329
            Product: D04252<JP>
EFFICACY    Vasodilator
INTERACTION  
DBLINKS     PubChem: 17398036
///
ENTRY       D04253                      Drug
NAME        Fosfomycin (USAN/INN);
            Phosphonomycin
FORMULA     C3H7O4P
EXACT_MASS  138.0082
MOL_WEIGHT  138.059
SOURCE      Streptomyces [TAX:1883], Streptomyces fradiae [TAX:1906]
REMARK      Same as: C06454
            ATC code: J01XX01
            Chemical structure group: DG00633
            Product (DG00633): D00925<US> D02187<JP> D02188<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      UDP-N-acetylglucosamine 1-carboxyvinyltransferase [KO:K00790]
INTERACTION  
DBLINKS     CAS: 23155-02-4
            PubChem: 47206194
            ChEBI: 28915
            PDB-CCD: FCN
            LigandBox: D04253
            NIKKAJI: J34.117G
ATOM        8
            1   C1y C    18.4271   -7.9889
            2   C1y C    19.8321   -7.9889
            3   O2x O    19.1260   -6.7808
            4   P1b P    17.2055   -8.6936
            5   C1a C    21.0259   -8.6740
            6   O1c O    15.9931   -9.3936
            7   O1c O    16.5035   -7.4773
            8   O1c O    17.9030   -9.9021
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1 #Up
            5     2   5 1 #Up
            6     4   6 2
            7     4   7 1
            8     4   8 1
///
ENTRY       D04254                      Drug
NAME        Fosfonet sodium (USAN/INN)
FORMULA     C2H3O5P. 2Na. H2O
EXACT_MASS  201.9619
MOL_WEIGHT  202.0108
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: J05AD02
            Chemical structure group: DG00652
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Phosphonic acid derivative
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 54870-27-8
            PubChem: 47206195
            LigandBox: D04254
            NIKKAJI: J244.951J
ATOM        11
            1   P1b P    24.7100  -17.1500
            2   C1b C    23.5900  -17.7800
            3   O1c O    25.9000  -16.4500
            4   O1c O    25.5500  -18.2700 #-
            5   O1c O    23.8000  -15.8200
            6   C6a C    22.4000  -17.1500
            7   O6a O    21.2141  -17.8940 #-
            8   O6a O    22.4186  -15.7509
            9   Z   Na   17.9200  -17.2200 #+
            10  Z   Na   27.5100  -18.4800 #+
            11  O0  O    31.8500  -16.7300
BOND        7
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       D04255                      Drug
NAME        Fosfructose trisodium (USAN);
            Fosfructose trisodium octahydrate
FORMULA     C6H10O12P2. 3Na. 8H2O. H
EXACT_MASS  550.0264
MOL_WEIGHT  550.1834
EFFICACY    Cardioprotectant
COMMENT     Cardioprotectant for ischemic disorders
DBLINKS     CAS: 81028-91-3
            PubChem: 47206196
            LigandBox: D04255
            NIKKAJI: J2.526.926H
ATOM        31
            1   C1y C    15.4000  -14.9100
            2   C1y C    16.8000  -14.9100
            3   C1z C    17.2326  -13.5785
            4   O2x O    16.1000  -12.7556
            5   C1y C    14.9674  -13.5785
            6   O1a O    14.5771  -16.0426
            7   O1a O    17.6229  -16.0426
            8   C1b C    13.6478  -13.1497
            9   C1b C    18.6326  -13.5785
            10  O1a O    17.2326  -12.1785
            11  O2b O    12.6035  -14.0899
            12  O2b O    19.3288  -12.3727
            13  P1b P    20.7199  -12.3727
            14  P1b P    11.2035  -14.0899
            15  O1c O     9.8035  -14.0899
            16  O1c O    11.2035  -12.6700 #-
            17  O1c O    11.2034  -15.4700 #-
            18  O1c O    22.1199  -12.3727
            19  O1c O    20.7199  -13.7900 #-
            20  O1c O    20.7199  -10.9900 #-
            21  Z   Na   24.9900  -13.3000 #+
            22  O0  O    26.1800  -16.1000
            23  Z   Na   24.9900  -13.3000 #+
            24  Z   Na   24.9900  -13.3000 #+
            25  O0  O    26.1800  -16.1000
            26  O0  O    26.1800  -16.1000
            27  O0  O    26.1800  -16.1000
            28  O0  O    26.1800  -16.1000
            29  O0  O    26.1800  -16.1000
            30  O0  O    26.1800  -16.1000
            31  O0  O    26.1800  -16.1000
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1
            10    3  10 1
            11    8  11 1
            12    9  12 1
            13   12  13 1
            14   11  14 1
            15   14  15 2
            16   14  16 1
            17   14  17 1
            18   13  18 2
            19   13  19 1
            20   13  20 1
BRACKET     1    24.2200  -14.2100   24.2200  -12.4600
            1    26.6000  -12.4600   26.6000  -14.2100
            1  3
  ORIGINAL  1   22
  REPEAT    1   24  25
            2    24.0100  -16.8000   24.0100  -15.1200
            2    27.0200  -15.1200   27.0200  -16.8000
            2  8
  ORIGINAL  2   23
  REPEAT    2   26  27  28  29  30  31  32
///
ENTRY       D04256                      Drug
NAME        Fospirate (USAN/INN)
FORMULA     C7H7Cl3NO4P
EXACT_MASS  304.9178
MOL_WEIGHT  306.4675
EFFICACY    Anthelmintic (veterinary)
COMMENT     Organophosphorous compound
DBLINKS     CAS: 5598-52-7
            PubChem: 47206197
            LigandBox: D04256
            NIKKAJI: J8.024A
ATOM        16
            1   C8y C    16.1700  -15.8900
            2   C8y C    16.1700  -17.2900
            3   N5x N    17.3824  -17.9900
            4   C8y C    18.5949  -17.2900
            5   C8y C    18.5949  -15.8900
            6   C8x C    17.3824  -15.1900
            7   X   Cl   14.9576  -17.9900
            8   X   Cl   14.9576  -15.1900
            9   X   Cl   19.8260  -15.1790
            10  O2b O    19.8260  -18.0010
            11  P1b P    19.8257  -19.3899
            12  O2b O    19.8257  -20.7899
            13  O3b O    18.4100  -19.3898
            14  O2b O    21.2100  -19.3900
            15  C1a C    21.9101  -18.1776
            16  C1a C    21.0264  -21.4831
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     5   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
            15   14  15 1
            16   12  16 1
///
ENTRY       D04257                      Drug
NAME        Fospropofol disodium (USAN);
            Aquavan (TN);
            Lusedra (TN)
FORMULA     C13H19O5P. 2Na
EXACT_MASS  332.0766
MOL_WEIGHT  332.2403
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG02030  Anesthetics
              DG02027  General anesthetics
REMARK      ATC code: N01AX10
            Chemical structure group: DG00797
            Product (DG00797): D00549<JP/US>
EFFICACY    Sedative
COMMENT     Active form of prodrug: Propofol [DR:D00549]
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 258516-87-9
            PubChem: 47206198
            LigandBox: D04257
ATOM        21
            1   C8y C    21.0426  -15.5979
            2   C8y C    22.2600  -14.8989
            3   C1c C    19.8312  -14.8989
            4   C8x C    21.0426  -16.9958
            5   C8y C    23.4714  -15.5979
            6   O2a O    22.2657  -13.5010
            7   C1a C    19.8312  -13.5010
            8   C1a C    18.6196  -15.5979
            9   C8x C    22.2600  -17.7005
            10  C1c C    24.6888  -14.8989
            11  C8x C    23.4714  -16.9958
            12  C1a C    25.9004  -15.5979
            13  C1a C    24.6888  -13.5010
            14  C1b C    23.4729  -12.8107
            15  O2b O    23.4707  -11.4102
            16  P1b P    24.6665  -10.7171
            17  O1c O    25.8790  -10.0171 #-
            18  O1c O    23.9561   -9.4884
            19  O1c O    25.3575  -11.9122 #-
            20  Z   Na   28.5600   -9.9400 #+
            21  Z   Na   28.7000  -12.0400 #+
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   10  13 1
            13    9  11 2
            14    6  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 1
///
ENTRY       D04258                      Drug
NAME        Fosquidone (USAN/INN)
FORMULA     C28H22NO6P
EXACT_MASS  499.1185
MOL_WEIGHT  499.4511
EFFICACY    Antineoplastic
DBLINKS     CAS: 114517-02-1
            PubChem: 47206199
            LigandBox: D04258
            NIKKAJI: J561.966A
ATOM        36
            1   C8x C    28.9184  -13.7989
            2   C8x C    28.9184  -15.1998
            3   C8y C    30.1316  -15.9002
            4   C8y C    31.3448  -15.1998
            5   C8y C    31.3448  -13.7989
            6   C8x C    30.1316  -13.0985
            7   C5x C    32.5580  -15.9002
            8   C8y C    33.7712  -15.1998
            9   C8y C    33.7712  -13.7989
            10  C5x C    32.5580  -13.0985
            11  O5x O    32.5580  -11.6976
            12  O5x O    32.5580  -17.3011
            13  C8x C    35.1035  -15.6327
            14  N4y N    35.9269  -14.4993
            15  C8y C    35.1035  -13.3660
            16  O2b O    30.1316  -17.3009
            17  P1b P    28.9016  -18.0111
            18  O2b O    27.6884  -18.7116
            19  O1c O    29.6021  -19.2243
            20  O1c O    28.2012  -16.7982
            21  C1b C    26.4481  -17.9953
            22  C8y C    25.2463  -18.6891
            23  C8x C    24.0611  -18.0047
            24  C8x C    22.8479  -18.7051
            25  C8x C    22.8478  -20.1060
            26  C8x C    24.0330  -20.7903
            27  C8x C    25.2462  -20.0899
            28  C1x C    37.3269  -14.4993
            29  C8y C    38.0267  -13.2874
            30  C8y C    37.3282  -12.0773
            31  C1y C    35.9104  -12.0768
            32  C1a C    35.2108  -10.8641
            33  C8x C    39.4267  -13.2875
            34  C8x C    40.1268  -12.0751
            35  C8x C    39.4282  -10.8650
            36  C8x C    38.0282  -10.8649
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    7  12 2
            14    8  13 2
            15   13  14 1
            16   14  15 1
            17    9  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   14  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  15 1
            36   31  32 1
            37   29  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   30  36 2
///
ENTRY       D04259            Mixture   Drug
NAME        Diphenhydramine hydrochloride and diprophylline;
            Travelmin (TN)
COMPONENT   Diphenhydramine hydrochloride [DR:D00669], Diprophylline [DR:D00691]
REMARK      Therapeutic category: 1339
            Product: D04259<JP>
EFFICACY    Antivertigo
INTERACTION  
DBLINKS     PubChem: 17398037
///
ENTRY       D04260                      Drug
NAME        Fostedil (USAN/INN)
FORMULA     C18H20NO3PS
EXACT_MASS  361.0902
MOL_WEIGHT  361.3951
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
EFFICACY    Vasodilator, Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 75889-62-2
            PubChem: 47206200
            LigandBox: D04260
            NIKKAJI: J22.220H
ATOM        24
            1   C8x C    29.8181  -14.3290
            2   C8y C    29.8181  -15.7341
            3   C8x C    31.0350  -16.4367
            4   C8x C    32.2519  -15.7341
            5   C8y C    32.2519  -14.3290
            6   C8x C    31.0350  -13.6264
            7   C8y C    28.6013  -16.4367
            8   C1b C    33.4875  -13.6154
            9   P1b P    34.6971  -14.3136
            10  O2b O    35.3847  -13.1217
            11  O3b O    33.9805  -15.5557
            12  C1b C    36.7733  -13.1214
            13  C1a C    37.4699  -11.9143
            14  O2b O    35.9139  -15.0162
            15  C1b C    37.1362  -14.3103
            16  C1a C    38.3523  -15.0124
            17  S2x S    28.6013  -17.8367
            18  N5x N    27.2698  -16.0040
            19  C8y C    26.4469  -17.1367
            20  C8y C    27.2698  -18.2693
            21  C8x C    25.0469  -17.1367
            22  C8x C    24.3444  -18.3533
            23  C8x C    25.0424  -19.5624
            24  C8x C    26.4596  -19.5630
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14    9  14 1
            15   14  15 1
            16   15  16 1
            17    7  17 1
            18    7  18 2
            19   18  19 1
            20   19  20 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  20 2
///
ENTRY       D04261            Mixture   Drug
NAME        Diphenhydramine salicylate and diprophylline;
            Travelmin (TN)
COMPONENT   Diphenhydramine salicylate [DR:D02419], Diprophylline [DR:D00691]
REMARK      Therapeutic category: 1339
            Product: D04261<JP>
EFFICACY    Antivertigo
INTERACTION  
DBLINKS     PubChem: 17398038
///
ENTRY       D04262                      Drug
NAME        Fostriecin sodium (USAN)
FORMULA     C19H26O9P. Na
EXACT_MASS  452.1212
MOL_WEIGHT  452.3679
EFFICACY    Antineoplastic
TARGET      PPP2C [HSA:5515 5516] [KO:K04382]
            PPP4C [HSA:5531] [KO:K15423]
            TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 87860-39-7
            PubChem: 47206201
            LigandBox: D04262
ATOM        30
            1   C2x C    36.1200  -25.7600
            2   C2x C    36.1200  -24.3600
            3   C1x C    34.9300  -23.6600
            4   C1y C    33.6700  -24.3600
            5   O7x O    33.6700  -25.7600
            6   C7x C    34.9300  -26.4600
            7   O6a O    34.9300  -27.8600
            8   C2b C    32.4800  -23.6600
            9   C2b C    31.2900  -24.3600
            10  C1d C    30.1000  -23.6600
            11  C1c C    28.9100  -24.3600
            12  O1a O    31.0800  -22.6800
            13  C1a C    29.1200  -22.6800
            14  C1b C    27.7200  -23.6600
            15  O2b O    28.9100  -25.7600
            16  C1c C    26.5300  -24.3600
            17  C2b C    25.3400  -23.6600
            18  O1a O    26.5300  -25.7600
            19  C2b C    23.9400  -23.6600
            20  C2b C    22.7500  -24.3600
            21  C2b C    21.3500  -24.3600
            22  C2b C    20.1600  -23.6600
            23  C2b C    18.9000  -24.3600
            24  C1b C    17.7100  -23.6600
            25  O1a O    16.5200  -24.3600
            26  P1b P    30.1000  -26.4600
            27  O1c O    31.3600  -27.1600
            28  O1c O    29.4000  -27.6500 #-
            29  O1c O    30.8000  -25.2700
            30  Z   Na   26.6968  -27.5845 #+
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 1 #Up
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 1 #Down
            13   10  13 1 #Up
            14   11  14 1
            15   11  15 1 #Down
            16   14  16 1
            17   16  17 1
            18   16  18 1 #Up
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 1
            26   15  26 1
            27   26  27 1
            28   26  28 1
            29   26  29 2
///
ENTRY       D04263                      Drug
NAME        Fosveset (USAN/INN)
FORMULA     C33H44N3O14P
EXACT_MASS  737.2561
MOL_WEIGHT  737.6879
EFFICACY    Pharmaceutic aid (ligand excipient)
DBLINKS     CAS: 193901-91-6
            PubChem: 47206202
            LigandBox: D04263
ATOM        51
            1   P1b P    16.1000  -32.6200
            2   O2b O    14.6300  -32.6200
            3   O1c O    16.1000  -34.0200
            4   O1c O    16.1000  -31.2900
            5   C1b C    14.0000  -31.4300
            6   C1c C    12.6000  -31.4300
            7   C1b C    11.8300  -30.2400
            8   N1c N    11.4100  -33.5300
            9   C1b C    10.0800  -33.5300
            10  C1b C    12.1100  -34.7200
            11  C6a C    13.5100  -34.7200
            12  O6a O    14.1400  -35.9100
            13  O6a O    14.2100  -33.5300
            14  C6a C     9.3100  -32.3400
            15  O6a O     8.0500  -32.3400
            16  O6a O    10.0100  -31.1500
            17  N1c N    12.5300  -29.0500
            18  C1b C    11.8300  -27.9300
            19  C1b C    10.5700  -27.9300
            20  C1b C    14.0000  -29.0500
            21  C6a C    14.7000  -27.8600
            22  O6a O    13.9300  -26.6700
            23  O6a O    16.0300  -27.8600
            24  N1c N     9.8700  -26.6700
            25  C1b C     8.6100  -26.6700
            26  C1b C    10.5700  -25.6200
            27  C6a C     9.8700  -24.4300
            28  O6a O     8.5400  -24.4300
            29  O6a O    10.5000  -23.1700
            30  C6a C     7.9100  -27.9300
            31  O6a O     6.5100  -27.9300
            32  O6a O     8.5400  -29.1200
            33  O2b O    17.2900  -33.3200
            34  C1x C    18.4800  -31.2200
            35  C1y C    18.4800  -32.6200
            36  C1x C    19.6700  -33.3200
            37  C1x C    20.9300  -32.6200
            38  C1z C    20.9300  -31.2200
            39  C1x C    19.6700  -30.5200
            40  C8y C    22.1200  -30.5200
            41  C8y C    22.1200  -31.9200
            42  C8x C    23.5200  -30.5200
            43  C8x C    24.2200  -29.3300
            44  C8x C    23.5900  -28.1400
            45  C8x C    22.1900  -28.1400
            46  C8x C    21.4900  -29.2600
            47  C8x C    22.1200  -33.3200
            48  C8x C    23.3800  -34.0200
            49  C8x C    24.5700  -33.3200
            50  C8x C    24.5700  -31.9200
            51  C8x C    23.3800  -31.2200
BOND        53
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     8   9 1
            8     8  10 1
            9    10  11 1
            10    6   8 1 #Down
            11   11  12 2
            12   11  13 1
            13    9  14 1
            14   14  15 1
            15   14  16 2
            16    7  17 1
            17   17  18 1
            18   18  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   19  24 1
            24   24  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 2
            29   25  30 1
            30   30  31 1
            31   30  32 2
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   34  39 1
            38   38  40 1
            39   38  41 1
            40   40  42 2
            41   42  43 1
            42   43  44 2
            43   44  45 1
            44   45  46 2
            45   40  46 1
            46   41  47 2
            47   47  48 1
            48   48  49 2
            49   49  50 1
            50   50  51 2
            51   41  51 1
            52   35  33 1
            53   33   1 1
///
ENTRY       D04264                      Drug
NAME        Frovatriptan succinate (USAN);
            Frovatriptan succinate hydrate;
            Frova (TN)
FORMULA     C14H17N3O. C4H6O4. H2O
EXACT_MASS  379.1743
MOL_WEIGHT  379.4076
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
REMARK      ATC code: N02CC07
            Chemical structure group: DG00841
            Product (DG00841): D04264<US>
EFFICACY    Antimigraine, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
            acute treatment of migraine with or without aura
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 158930-17-7
            PubChem: 47206203
            LigandBox: D04264
ATOM        27
            1   C1y C    10.3600  -17.1500
            2   C1x C    10.3600  -18.5500
            3   C1x C    11.5500  -19.2500
            4   C8y C    12.8100  -18.5500
            5   C8y C    12.8100  -17.1500
            6   C1x C    11.5500  -16.4500
            7   N4x N    14.1400  -18.9700
            8   C8y C    14.9100  -17.8500
            9   C8y C    14.1400  -16.7300
            10  N1b N     9.1700  -16.4500
            11  C1a C     7.9800  -17.1500
            12  C8x C    16.3100  -17.8500
            13  C8x C    17.0100  -16.6600
            14  C8y C    16.3100  -15.4700
            15  C8x C    14.9100  -15.4700
            16  C5a C    17.0100  -14.2800
            17  N1a N    18.4100  -14.2800
            18  O5a O    16.3100  -13.0900
            19  C6a C    26.6700  -15.3300
            20  C1b C    25.4800  -16.1000
            21  O6a O    27.8600  -16.1000
            22  O6a O    26.6700  -13.9300
            23  C1b C    24.2200  -15.4000
            24  C6a C    23.0300  -16.1000
            25  O6a O    21.7700  -15.4000
            26  O6a O    23.0300  -17.5000
            27  O0  O    26.9500  -18.5500
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    1  10 1 #Up
            12   10  11 1
            13    8  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   9 2
            18   14  16 1
            19   16  17 1
            20   16  18 2
            21   19  20 1
            22   19  21 1
            23   19  22 2
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D04265            Mixture   Drug
NAME        Reserpine, hydralazine hydrochloride and hydrochlorothiazide
COMPONENT   Reserpine [DR:D00197], Hydralazine hydrochloride [DR:D01302], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C02AA52 C02LA51
EFFICACY    Antihypertensive
INTERACTION  
DBLINKS     PubChem: 17398039
///
ENTRY       D04266            Mixture   Drug
NAME        Benzylhydrochlorothiazide, Reserpine and Carbazochrome;
            Behyd RA (TN)
COMPONENT   Benzylhydrochlorothiazide [DR:D01246], Reserpine [DR:D00197], Carbazochrome [DR:D01864]
REMARK      ATC code: C02AA52 C02LA51
EFFICACY    Antihypertensive
INTERACTION  
DBLINKS     PubChem: 17398040
///
ENTRY       D04267            Mixture   Drug
NAME        Polyenephosphatidyl choline (JAN);
            EPL (TN)
COMPONENT   Mixture of the diglyceride of polyene, linked to the choline ester of phosphoric acid.
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 2189 3919
            Product: D04267<JP>
EFFICACY    Antihyperlipidemic, Cholesterol catabolism enhancer
DBLINKS     PubChem: 17398041
///
ENTRY       D04268                      Drug
NAME        Elastase ES;
            Elaszym (TN)
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 2189
            Product: D04268<JP>
EFFICACY    Antihyperlipidemic, Cholesterol catabolism enhancer, Lipoprotein lipase (LPL) activator, Lecithin-cholesterol acyltransferase (LCAT) activator
TARGET      LPL [HSA:4023] [KO:K01059]
            LCAT [HSA:3931] [KO:K00650]
DBLINKS     CAS: 9004-06-2
            PubChem: 17398042
///
ENTRY       D04269                      Drug
NAME        Soysterol (JAN);
            Tocool (TN)
EFFICACY    Antihyperlipidemic
COMMENT     Soysterol is unsaponifiable matter of soybean oil.
DBLINKS     PubChem: 47206204
///
ENTRY       D04270                      Drug
NAME        Fumoxicillin (USAN/INN)
FORMULA     C21H21N3O6S
EXACT_MASS  443.1151
MOL_WEIGHT  443.4729
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 78186-33-1
            PubChem: 47206205
            LigandBox: D04270
            NIKKAJI: J32.854E
ATOM        31
            1   C1y C    13.0900   -6.4400
            2   C5x C    13.0900   -7.8400
            3   N1y N    14.4900   -7.8400
            4   C1y C    14.4900   -6.4400
            5   C1y C    15.8200   -8.2600
            6   C1z C    16.6600   -7.1400
            7   S2x S    15.8200   -6.0200
            8   C1a C    17.6400   -8.1200
            9   C1a C    17.6400   -6.1600
            10  C6a C    16.3100   -9.6600
            11  O6a O    17.7100   -9.6600
            12  O6a O    15.4700  -10.7800
            13  N1b N    11.9000   -5.7400
            14  C5a C    10.7100   -6.4400
            15  O5x O    11.9000   -8.5400
            16  O5a O    10.7100   -7.8400
            17  C1c C     9.4500   -5.7400
            18  C8y C     8.2600   -6.4400
            19  C8x C     7.0000   -5.7400
            20  C8x C     5.8100   -6.4400
            21  C8y C     5.8100   -7.8400
            22  C8x C     7.0700   -8.5400
            23  C8x C     8.2600   -7.8400
            24  O1a O     4.6200   -8.6100
            25  N2b N     9.4500   -3.5000
            26  C2b C     8.1900   -2.8000
            27  C8y C     7.0000   -3.5700
            28  C8x C     7.0000   -4.9700
            29  O2x O     5.6685   -3.1374
            30  C8x C     4.8456   -4.2700
            31  C8x C     5.6685   -5.4026
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   17  25 1 #Up
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 2
            34   28  31 1
///
ENTRY       D04271            Mixture   Drug
NAME        D-Mannitol and D-sorbitol;
            Mannitol S (TN)
COMPONENT   D-Mannitol [DR:D00062], D-Sorbitol [DR:D00096]
REMARK      Therapeutic category: 3239
            Product: D04271<JP/US>
EFFICACY    Diuretic, Hypotensive (intracranial)
DBLINKS     PubChem: 17398043
///
ENTRY       D04272                      Drug
NAME        Fungimycin (USAN)
EFFICACY    Antifungal
DBLINKS     CAS: 11016-07-2
            PubChem: 47206206
///
ENTRY       D04273                      Drug
NAME        Furaprofen (USAN/INN)
FORMULA     C17H14O3
EXACT_MASS  266.0943
MOL_WEIGHT  266.2913
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 67700-30-5
            PubChem: 47206207
            LigandBox: D04273
            NIKKAJI: J334.636F
ATOM        20
            1   C8y C    24.9900  -19.8800
            2   C8x C    24.9900  -21.2800
            3   C8x C    26.2024  -21.9800
            4   C8x C    27.4149  -21.2800
            5   C8y C    27.4149  -19.8800
            6   C8y C    26.2024  -19.1800
            7   O2x O    25.9114  -17.8106
            8   C8x C    24.5190  -17.6642
            9   C8y C    23.9496  -18.9432
            10  C8y C    22.7276  -19.8800
            11  C8x C    21.5151  -19.1800
            12  C8x C    20.3027  -19.8800
            13  C8x C    20.3027  -21.2800
            14  C8x C    21.5151  -21.9800
            15  C8x C    22.7276  -21.2800
            16  C1c C    28.6524  -19.1800
            17  C6a C    29.8649  -19.8800
            18  O6a O    31.0773  -19.1800
            19  C1a C    28.6586  -17.7803
            20  O6a O    29.8649  -21.2798
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    1   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   10  15 2
            18    5  16 1
            19   16  17 1
            20   17  18 1
            21   16  19 1
            22   17  20 2
///
ENTRY       D04274                      Drug
NAME        Furazolium chloride (USAN/INN)
FORMULA     C9H7N3O3S. HCl
EXACT_MASS  272.9975
MOL_WEIGHT  273.6961
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      Chemical structure group: DG01530
EFFICACY    Antibacterial
COMMENT     5-Nitrofuran derivative
DBLINKS     CAS: 5118-17-2
            PubChem: 47206208
            LigandBox: D04274
            NIKKAJI: J244.704E
ATOM        17
            1   C8y C    23.5900   -7.6300
            2   C8y C    22.4000   -8.2600
            3   O2x O    21.2800   -7.4900
            4   C8y C    20.1600   -8.2600
            5   C8x C    20.5800   -9.5900
            6   C8x C    21.9100   -9.5900
            7   N2b N    18.9000   -7.5600 #+
            8   O3a O    17.7100   -8.2600 #-
            9   O3a O    18.9000   -6.1600
            10  C8x C    23.5900   -6.2300
            11  N4y N    24.9215   -8.0626
            12  C8y C    25.7444   -6.9300
            13  S2x S    24.9215   -5.7974
            14  C1x C    25.7444   -9.1953
            15  C1x C    27.0759   -8.7626
            16  N2x N    27.0759   -7.3626
            17  X   Cl   29.8900   -7.7000
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 2
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   10  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 2
///
ENTRY       D04275                      Drug
NAME        Furazolium tartrate (USAN)
FORMULA     C9H7N3O3S. C4H6O6
EXACT_MASS  387.0372
MOL_WEIGHT  387.322
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      Chemical structure group: DG01530
EFFICACY    Antibacterial
COMMENT     5-Nitrofuran derivative
DBLINKS     CAS: 17692-15-8
            PubChem: 47206209
            LigandBox: D04275
ATOM        26
            1   C1c C    36.7345  -15.9509
            2   C1c C    37.9233  -15.2516
            3   C6a C    35.4756  -15.2516
            4   O1a O    36.7345  -17.3496
            5   C6a C    39.1122  -15.9509
            6   O1a O    37.9233  -13.8529
            7   O6a O    34.2867  -15.9509
            8   O6a O    35.4756  -13.8529
            9   O6a O    40.3711  -15.2516
            10  O6a O    39.1122  -17.3496
            11  C8y C    27.4400  -15.8900
            12  C8y C    26.2500  -16.5200
            13  O2x O    25.1300  -15.7500
            14  C8y C    24.0100  -16.5200
            15  C8x C    24.4300  -17.8500
            16  C8x C    25.7600  -17.8500
            17  N2b N    22.7500  -15.8200 #+
            18  O3a O    21.5600  -16.5200 #-
            19  O3a O    22.7500  -14.4200
            20  C8x C    27.4400  -14.4900
            21  N4y N    28.7700  -16.3100
            22  C8y C    29.6100  -15.1900
            23  S2x S    28.7700  -14.0000
            24  C1x C    29.6100  -17.4300
            25  C1x C    30.9400  -17.0100
            26  N2x N    30.9400  -15.6100
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   12  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   11  20 2
            20   11  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   21  24 1
            25   24  25 1
            26   25  26 1
            27   22  26 2
///
ENTRY       D04276                      Drug
NAME        Furegrelate sodium (USAN)
FORMULA     C15H10NO3. Na. H2O
EXACT_MASS  293.0664
MOL_WEIGHT  293.2498
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
EFFICACY    Platelet aggregation inhibitor, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 87463-91-0
            PubChem: 47206210
            LigandBox: D04276
ATOM        21
            1   C8x C    15.3300  -15.4700
            2   C8y C    15.3300  -16.8700
            3   C8x C    16.5900  -17.5700
            4   C8y C    17.7800  -16.8700
            5   C8y C    17.7800  -15.4700
            6   C8x C    16.5900  -14.7700
            7   C8x C    19.1100  -17.2900
            8   C8y C    19.9500  -16.1700
            9   O2x O    19.1100  -15.0500
            10  C6a C    21.2800  -16.1700
            11  O6a O    21.9800  -17.4300
            12  O6a O    21.9800  -14.9800 #-
            13  C1b C    14.1400  -17.5700
            14  C8y C    12.9500  -16.8700
            15  C8x C    12.9500  -15.4700
            16  N5x N    11.6900  -14.7700
            17  C8x C    10.5000  -15.4700
            18  C8x C    10.5000  -16.8700
            19  C8x C    11.6900  -17.5700
            20  Z   Na   23.8700  -14.9800 #+
            21  O0  O    25.1300  -17.4300
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D04277                      Drug
NAME        Furobufen (USAN/INN)
FORMULA     C16H12O4
EXACT_MASS  268.0736
MOL_WEIGHT  268.2641
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Anti-inflammatory
COMMENT     Propionic acid derivative
INTERACTION  
DBLINKS     CAS: 38873-55-1
            PubChem: 47206211
            LigandBox: D04277
            NIKKAJI: J22.285B
ATOM        20
            1   C8y C    19.8100   -8.7500
            2   C8y C    19.8100  -10.1500
            3   C8y C    22.2349  -10.1500
            4   C8y C    22.2349   -8.7500
            5   O2x O    21.0224   -8.0500
            6   C8x C    18.5976   -8.0500
            7   C8x C    17.3851   -8.7500
            8   C8x C    17.3851  -10.1500
            9   C8x C    18.5976  -10.8500
            10  C8x C    23.4473  -10.8500
            11  C8y C    24.6597  -10.1500
            12  C8x C    24.6597   -8.7500
            13  C8x C    23.4473   -8.0500
            14  C5a C    25.8524  -10.8500
            15  C1b C    27.0649  -10.1500
            16  C1b C    28.2773  -10.8500
            17  O5a O    25.8474  -12.2499
            18  C6a C    29.4918  -10.1488
            19  O6a O    30.6883  -10.8398
            20  O6a O    29.4918   -8.7502
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    3  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    4  13 2
            16   11  14 1
            17   14  15 1
            18   15  16 1
            19   14  17 2
            20   16  18 1
            21   18  19 1
            22   18  20 2
///
ENTRY       D04278                      Drug
NAME        Furodazole (USAN/INN);
            Furodazole anhydrous
FORMULA     C15H11N3O2
EXACT_MASS  265.0851
MOL_WEIGHT  265.2667
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 56119-96-1
            PubChem: 47206212
            LigandBox: D04278
            NIKKAJI: J11.119H
ATOM        20
            1   C8x C    34.6106  -13.8482
            2   C8y C    34.6106  -12.4407
            3   N5x N    33.4142  -11.7369
            4   C8y C    32.1475  -12.4407
            5   C8y C    32.1475  -13.8482
            6   C8y C    33.4142  -14.5519
            7   C8x C    30.9511  -11.7369
            8   C8x C    29.7548  -12.4407
            9   C8y C    29.7548  -13.8482
            10  C8y C    30.9511  -14.5519
            11  O1a O    33.4142  -15.9594
            12  C1a C    35.8070  -11.7369
            13  N5x N    28.6991  -14.7631
            14  C8y C    29.2621  -16.0298
            15  N4x N    30.5993  -16.0290
            16  C8y C    28.4880  -17.2965
            17  O2x O    27.0880  -17.2965
            18  C8x C    26.6554  -18.6280
            19  C8x C    27.7880  -19.4509
            20  C8x C    28.9206  -18.6280
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    2  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   10  15 1
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   16  20 2
///
ENTRY       D04279                      Drug
NAME        Furomine (USAN/INN)
FORMULA     C20H32N2O4
EXACT_MASS  364.2362
MOL_WEIGHT  364.4791
EFFICACY    Diagnostic aid
DBLINKS     CAS: 142996-66-5
            PubChem: 47206213
            LigandBox: D04279
ATOM        26
            1   C2y C    16.5200  -16.9400
            2   C2b C    17.7324  -17.6400
            3   N1b N    18.9449  -16.9400
            4   C1b C    20.1573  -17.6400
            5   C1b C    21.3697  -16.9400
            6   N1b N    22.5822  -17.6400
            7   C2b C    23.7946  -16.9400
            8   C2y C    25.0070  -17.6400
            9   C5x C    16.5200  -15.5400
            10  C1z C    15.1885  -15.1074
            11  O2x O    14.3656  -16.2400
            12  C1z C    15.1885  -17.3726
            13  O5x O    17.6526  -14.7171
            14  C1a C    13.8362  -17.7350
            15  C1a C    15.5509  -18.7249
            16  C1a C    15.5509  -13.7551
            17  C1a C    13.8362  -14.7450
            18  C5x C    25.0070  -19.0400
            19  C1z C    26.3385  -19.4726
            20  O2x O    27.1614  -18.3400
            21  C1z C    26.3385  -17.2074
            22  O5x O    23.8634  -19.8711
            23  C1a C    25.6385  -20.6851
            24  C1a C    27.5510  -20.1726
            25  C1a C    27.5510  -16.5074
            26  C1a C    25.6385  -15.9949
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     1   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    1  12 1
            13    9  13 2
            14   12  14 1
            15   12  15 1
            16   10  16 1
            17   10  17 1
            18    8  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    8  21 1
            23   18  22 2
            24   19  23 1
            25   19  24 1
            26   21  25 1
            27   21  26 1
///
ENTRY       D04280                      Drug
NAME        Fursalan (USAN)
FORMULA     C12H13Br2NO3
EXACT_MASS  376.9262
MOL_WEIGHT  379.0445
EFFICACY    Disinfectant
DBLINKS     CAS: 15686-77-8
            PubChem: 47206214
            LigandBox: D04280
            NIKKAJI: J13.358B
ATOM        18
            1   C8y C    14.4900  -16.8700
            2   C8x C    14.4900  -15.4700
            3   C8y C    15.7500  -14.7700
            4   C8x C    16.9400  -15.4700
            5   C8y C    16.9400  -16.8700
            6   C8y C    15.7500  -17.5700
            7   X   Br   15.7500  -13.3700
            8   X   Br   13.3000  -17.5700
            9   C5a C    18.2000  -17.5700
            10  O1a O    15.7500  -18.9700
            11  N1b N    19.3900  -16.8700
            12  O5a O    18.2000  -18.9700
            13  C1b C    20.5800  -17.5700
            14  C1y C    21.7700  -16.8700
            15  C1x C    21.7700  -15.4700
            16  C1x C    23.1000  -15.0500
            17  C1x C    23.9400  -16.1700
            18  O2x O    23.1000  -17.2900
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     1   8 1
            9     5   9 1
            10    6  10 1
            11    9  11 1
            12    9  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
///
ENTRY       D04281                      Drug
NAME        Fusidic acid (USAN/INN)
FORMULA     C31H48O6
EXACT_MASS  516.3451
MOL_WEIGHT  516.7092
SOURCE      Fusidium coccineum
REMARK      Same as: C06694
            ATC code: D06AX01 D09AA02 J01XC01 S01AA13
            Chemical structure group: DG00398
            Product (DG00398): D00213<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Natural product
            Steroid
INTERACTION  
DBLINKS     CAS: 6990-06-3
            PubChem: 47206215
            ChEBI: 29013
            PDB-CCD: FUA
            LigandBox: D04281
            NIKKAJI: J16.166G
ATOM        37
            1   C2c C    29.8200  -16.4500
            2   C6a C    31.0100  -15.8200
            3   O6a O    32.2000  -16.4500
            4   O6a O    31.0100  -14.4200
            5   C1b C    28.5600  -15.7500
            6   C1b C    27.3700  -16.4500
            7   C2b C    26.1800  -15.7500
            8   C2c C    25.0600  -16.4500
            9   C1a C    23.8700  -15.7500
            10  C1a C    25.0600  -17.8500
            11  C1x C    22.6800  -21.2100
            12  C1y C    22.6800  -22.6100
            13  C1y C    23.8700  -23.2400
            14  C1y C    25.0600  -22.6100
            15  C1z C    25.0600  -21.2100
            16  C1x C    23.8700  -20.5100
            17  C1x C    26.2500  -23.2400
            18  C1x C    27.4400  -22.6100
            19  C1z C    27.4400  -21.2100
            20  C1y C    26.2500  -20.5100
            21  C1z C    28.6300  -20.5100
            22  C1y C    28.6300  -19.1800
            23  C1x C    27.4400  -18.4800
            24  C1y C    26.2500  -19.1800
            25  O1a O    21.4900  -23.2400
            26  C1a C    23.8700  -24.6400
            27  C1a C    27.3700  -20.2300
            28  C1a C    25.0600  -19.8800
            29  C1a C    28.6300  -21.9100
            30  O1a O    26.2500  -17.7800
            31  C1x C    31.0100  -20.5100
            32  C1y C    31.0100  -19.1800
            33  C2y C    29.8200  -18.4800
            34  O7a O    32.2000  -18.4800
            35  C7a C    33.3900  -19.1100
            36  C1a C    34.5800  -18.4800
            37  O6a O    33.3900  -20.5100
BOND        40
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   15  20 1
            21   19  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26   12  25 1 #Down
            27   13  26 1 #Down
            28   19  27 1 #Down
            29   15  28 1 #Up
            30   21  29 1 #Up
            31   24  30 1 #Down
            32   21  31 1
            33   31  32 1
            34   32  33 1
            35   22  33 1
            36   32  34 1 #Up
            37    1  33 2
            38   34  35 1
            39   35  36 1
            40   35  37 2
///
ENTRY       D04282                      Drug
NAME        Gaboxadol (USAN/INN)
FORMULA     C6H8N2O2
EXACT_MASS  140.0586
MOL_WEIGHT  140.1399
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
REMARK      Same as: C13693
EFFICACY    Hypnotic
COMMENT     Treatment of insomnia
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 64603-91-4
            PubChem: 47206216
            ChEBI: 34373
            PDB-CCD: EI7
            LigandBox: D04282
            NIKKAJI: J23.621G
ATOM        10
            1   C8y C    11.6200  -16.8700
            2   C8y C    13.0200  -16.8700
            3   N4x N    13.4526  -15.5385
            4   O2x O    12.3200  -14.7156
            5   C8y C    11.1874  -15.5385
            6   O5x O    13.7200  -18.0824
            7   C1x C     9.8180  -15.2474
            8   N1x N     8.8812  -16.2878
            9   C1x C     9.3138  -17.6193
            10  C1x C    10.6832  -17.9104
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     2   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  10 1
///
ENTRY       D04283                      Drug
NAME        Gadobenate dimeglumine (USAN);
            Meglumine gadobenate (JAN);
            Multihance (TN)
FORMULA     C22H26N3O11. (C7H17NO5)2. Gd. 2H
EXACT_MASS  1058.3178
MOL_WEIGHT  1058.1484
REMARK      ATC code: V08CA08
            Chemical structure group: DG01186
            Product (DG01186): D04283<US>
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 12700-20-8
            PubChem: 47206217
            LigandBox: D04283
ATOM        63
            1   C1a C    38.0800  -36.9600
            2   N1b N    39.3400  -36.2600
            3   C1b C    40.5300  -36.9600
            4   C1c C    41.7200  -36.2600
            5   C1c C    42.9800  -36.9600
            6   C1c C    44.1700  -36.2600
            7   C1c C    45.3600  -36.9600
            8   C1b C    46.6200  -36.3300
            9   O1a O    47.8100  -37.0300
            10  O1a O    41.7200  -34.8600
            11  O1a O    42.9800  -38.3600
            12  O1a O    44.1700  -34.8600
            13  O1a O    45.3600  -38.4300
            14  C6a C    21.0700  -32.5500
            15  O6a O    19.8100  -33.2500 #-
            16  O6a O    21.0700  -31.1500
            17  C1b C    22.4700  -32.5500
            18  O6a O    18.6200  -35.3500 #-
            19  C6a C    18.6200  -36.7500
            20  C1b C    19.3200  -37.9400
            21  C1b C    21.0700  -39.5500
            22  N1c N    22.2600  -38.8500
            23  O6a O    19.8800  -37.4500 #-
            24  C6a C    19.8800  -38.8500
            25  C1b C    23.5200  -39.5500
            26  C1b C    24.7100  -38.8500
            27  N1c N    24.7100  -37.4500
            28  C1b C    25.9000  -36.7500
            29  C1b C    25.9000  -35.3500
            30  N1c N    24.7100  -34.6500
            31  C1c C    24.7100  -33.2500
            32  C6a C    23.5200  -32.5500
            33  O6a O    22.2600  -33.2500 #-
            34  O6a O    17.2900  -37.1000
            35  O6a O    18.6200  -39.5500
            36  C1b C    25.9000  -38.1500
            37  C6a C    27.0900  -37.4500
            38  O6a O    28.2800  -38.1500
            39  O6a O    27.0900  -36.0500 #-
            40  O6a O    23.5200  -31.1500
            41  C1b C    25.9000  -32.5500
            42  O2a O    27.0900  -33.2500
            43  C1b C    28.3500  -32.5500
            44  C8y C    29.5400  -33.2500
            45  C8x C    29.5400  -34.6500
            46  C8x C    30.7300  -35.3500
            47  C8x C    31.9900  -34.6500
            48  C8x C    31.9900  -33.2500
            49  C8x C    30.7300  -32.5500
            50  Z   Gd   21.7000  -35.8400 #3+
            51  C1a C    38.0800  -36.9600
            52  N1b N    39.3400  -36.2600
            53  C1b C    40.5300  -36.9600
            54  C1c C    41.7200  -36.2600
            55  C1c C    42.9800  -36.9600
            56  O1a O    42.9800  -38.3600
            57  C1c C    44.1700  -36.2600
            58  C1c C    45.3600  -36.9600
            59  C1b C    46.6200  -36.3300
            60  O1a O    47.8100  -37.0300
            61  O1a O    45.3600  -38.4300
            62  O1a O    44.1700  -34.8600
            63  O1a O    41.7200  -34.8600
BOND        60
            1    14  15 1
            2    14  16 2
            3    14  17 1
            4    18  19 1
            5    19  20 1
            6    21  22 1
            7    23  24 1
            8    21  24 1
            9    22  25 1
            10   25  26 1
            11   26  27 1
            12   27  28 1
            13   28  29 1
            14   29  30 1
            15   30  31 1
            16   31  32 1
            17   32  33 1
            18   20  22 1
            19   19  34 2
            20   24  35 2
            21   27  36 1
            22   36  37 1
            23   37  38 2
            24   37  39 1
            25   17  30 1
            26   32  40 2
            27   31  41 1
            28   41  42 1
            29   42  43 1
            30   43  44 1
            31   44  45 2
            32   45  46 1
            33   46  47 2
            34   47  48 1
            35   48  49 2
            36   44  49 1
            37    6   7 1
            38    3   4 1
            39    7   8 1
            40    8   9 1
            41    4   5 1
            42    4  10 1 #Down
            43    2   3 1
            44    5  11 1 #Down
            45    5   6 1
            46    6  12 1 #Down
            47    1   2 1
            48    7  13 1 #Up
            49   57  58 1
            50   53  54 1
            51   58  59 1
            52   59  60 1
            53   54  55 1
            54   54  63 1 #Down
            55   52  53 1
            56   55  56 1 #Down
            57   55  57 1
            58   57  62 1 #Down
            59   51  52 1
            60   58  61 1 #Up
BRACKET     1    36.4000  -39.1300   36.4000  -33.8800
            1    48.7200  -33.8800   48.7200  -39.1300
            1  2
  ORIGINAL  1    1   2   3   4   5  11   6   7   8   9  13  12  10
  REPEAT    1   53  54  55  56  57  58  59  60  61  62  63  64  65
///
ENTRY       D04284                      Drug
NAME        Gadodiamide (USP/INN);
            Omniscan (TN)
FORMULA     C16H26N5O8. Gd
EXACT_MASS  574.1022
MOL_WEIGHT  573.6563
REMARK      ATC code: V08CA03
            Chemical structure group: DG01184
            Product (DG01184): D01645<JP/US>
EFFICACY    Diagnostic aid (paramagnetic, brain disorders, spine disorders)
DBLINKS     CAS: 131410-48-5
            PubChem: 47206218
            LigandBox: D04284
ATOM        30
            1   C6a C    25.7433  -17.4202
            2   O6a O    24.5308  -18.1200 #-
            3   O6a O    25.7436  -16.0301
            4   C1b C    27.1433  -17.4202
            5   O6a O    23.3351  -20.2300 #-
            6   C6a C    23.3351  -21.6300
            7   C1b C    24.0351  -22.8424
            8   C1b C    25.7600  -24.4300
            9   N1c N    26.9724  -23.7300
            10  O5a O    24.5476  -22.3300
            11  C5a C    24.5476  -23.7300
            12  C1b C    28.1849  -24.4300
            13  C1b C    29.3973  -23.7300
            14  N1c N    29.3973  -22.3300
            15  C1b C    30.6097  -21.6300
            16  C1b C    30.6097  -20.2300
            17  N1c N    29.3973  -19.5300
            18  C1b C    29.3973  -18.1300
            19  C5a C    28.1849  -17.4300
            20  O5a O    26.9724  -18.1300
            21  N1b N    28.1849  -16.0302
            22  C1a C    29.4161  -15.3192
            23  O6a O    21.9594  -21.9987
            24  N1b N    23.3352  -24.4300
            25  C1a C    22.1040  -23.7190
            26  C1b C    30.6097  -23.0300
            27  C6a C    31.8073  -22.3385
            28  O6a O    32.9956  -23.0245
            29  O6a O    31.8074  -20.9303 #-
            30  Z   Gd   26.3200  -20.9300 #3+
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     8   9 1
            7    10  11 2
            8     8  11 1
            9     9  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 2
            18   19  21 1
            19   21  22 1
            20    7   9 1
            21    6  23 2
            22   11  24 1
            23   24  25 1
            24   14  26 1
            25   26  27 1
            26   27  28 2
            27   27  29 1
            28    4  17 1
///
ENTRY       D04285            Mixture   Drug
NAME        Concentrated glycerin and fructose;
            Glyceol (TN)
COMPONENT   Concentrated glycerin [DR:D00028], Fructose [DR:D00114]
REMARK      Therapeutic category: 1319 2190 3999
            Product: D04285<JP>
EFFICACY    Antihypertensive (intracranial, intraocular)
DBLINKS     PubChem: 17398044
///
ENTRY       D04286                      Drug
NAME        Gadofosveset trisodium (USAN);
            Ablavar (TN)
FORMULA     C33H38N3O14P. 3Na. Gd. H2O
EXACT_MASS  976.1131
MOL_WEIGHT  975.8749
REMARK      ATC code: V08CA11
            Chemical structure group: DG01188
EFFICACY    Diagnostic aid (contrast medium, angiographic)
COMMENT     Diagnostic contrast agent for vascular enhancement of MRI scans
DBLINKS     CAS: 211570-55-7
            PubChem: 47206219
            LigandBox: D04286
ATOM        56
            1   Z   Gd   22.1900  -28.9100 #3+
            2   Z   Na   32.9000  -31.2200 #+
            3   C6a C    21.0700  -25.5500
            4   O6a O    19.8100  -26.2500 #-
            5   O6a O    21.0700  -24.1500
            6   C1b C    22.4700  -25.5500
            7   O6a O    18.6200  -28.3500 #-
            8   C6a C    18.6200  -29.7500
            9   C1b C    19.3200  -30.9400
            10  C1b C    21.0700  -32.5500
            11  N1c N    22.2600  -31.8500
            12  O6a O    19.8800  -30.4500 #-
            13  C6a C    19.8800  -31.8500
            14  C1b C    23.5200  -32.5500
            15  C1b C    24.7100  -31.8500
            16  N1c N    24.7100  -30.4500
            17  C1b C    25.9000  -29.7500
            18  C1c C    25.9000  -28.3500
            19  N1c N    24.7100  -27.6500
            20  C1b C    24.7100  -26.2500
            21  C6a C    23.5200  -25.5500
            22  O6a O    22.2600  -26.2500 #-
            23  O6a O    17.2900  -30.1000
            24  O6a O    18.6200  -32.5500
            25  C1b C    25.9000  -31.1500
            26  C6a C    27.0900  -30.4500
            27  O6a O    28.2800  -31.1500
            28  O6a O    27.0900  -29.0500 #-
            29  O6a O    23.5200  -24.1500
            30  C1b C    27.0900  -27.6500
            31  O2b O    28.3500  -28.3500
            32  P1b P    29.5400  -27.6500
            33  O2b O    30.7300  -28.3500
            34  C1y C    31.9900  -27.6500
            35  C1x C    33.1800  -28.3500
            36  C1x C    34.3700  -27.6500
            37  C1z C    34.3700  -26.2500
            38  C1x C    33.1800  -25.5500
            39  C1x C    31.9900  -26.2500
            40  C8y C    35.0700  -25.0600
            41  C8y C    35.6300  -26.9500
            42  C8x C    36.4700  -25.0600
            43  C8x C    37.1700  -23.8000
            44  C8x C    36.4700  -22.6100
            45  C8x C    35.0700  -22.6100
            46  C8x C    34.3700  -23.8000
            47  C8x C    35.6300  -28.3500
            48  C8x C    36.8200  -29.0500
            49  C8x C    38.0100  -28.3500
            50  C8x C    38.0100  -26.9500
            51  C8x C    36.8200  -26.2500
            52  O1c O    29.5400  -26.2500 #-
            53  O1c O    29.5400  -29.0500
            54  O0  O    17.3600  -26.3200
            55  Z   Na   32.9000  -31.2200 #+
            56  Z   Na   32.9000  -31.2200 #+
BOND        53
            1     3   4 1
            2     3   5 2
            3     3   6 1
            4     7   8 1
            5     8   9 1
            6    10  11 1
            7    12  13 1
            8    10  13 1
            9    11  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18    9  11 1
            19    8  23 2
            20   13  24 2
            21   16  25 1
            22   25  26 1
            23   26  27 2
            24   26  28 1
            25    6  19 1
            26   21  29 2
            27   18  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   34  39 1
            38   37  40 1
            39   37  41 1
            40   40  42 2
            41   42  43 1
            42   43  44 2
            43   44  45 1
            44   45  46 2
            45   40  46 1
            46   41  47 2
            47   47  48 1
            48   48  49 2
            49   49  50 1
            50   50  51 2
            51   41  51 1
            52   32  52 1
            53   32  53 2
BRACKET     1    31.8500  -32.2000   31.8500  -30.1700
            1    34.5100  -30.1700   34.5100  -32.2000
            1  3
  ORIGINAL  1    2
  REPEAT    1   55  56
///
ENTRY       D04287                      Drug
NAME        Gadoxanum (USAN)
EFFICACY    Diagnostic aid
COMMENT     Component of Gadolite oral suspension (TN)
DBLINKS     CAS: 177072-49-0
            PubChem: 47206220
///
ENTRY       D04288                      Drug
NAME        Gadoxetate disodium (USAN);
            Gadoxetate sodium (JAN);
            Eovist (TN)
FORMULA     C23H28N3O11. 2Na. Gd
EXACT_MASS  726.076
MOL_WEIGHT  725.7115
REMARK      Therapeutic category: 7290
            ATC code: V08CA10
            Chemical structure group: DG01187
            Product (DG01187): D04288<JP/US>
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     Paramagnetic contrast agent for enhancement in magnetic resonance imaging (MRI)
DBLINKS     CAS: 135326-22-6
            PubChem: 47206221
            LigandBox: D04288
ATOM        40
            1   Z   Na   21.6201  -12.2052 #+
            2   Z   Gd   11.4183   -8.8947 #3+
            3   C6a C    10.2733   -5.5202
            4   O6a O     9.0608   -6.2200 #-
            5   O6a O    10.2736   -4.1301
            6   C1b C    11.6733   -5.5202
            7   O6a O     7.8651   -8.3300 #-
            8   C6a C     7.8651   -9.7300
            9   C1b C     8.5651  -10.9424
            10  C1b C    10.2900  -12.5300
            11  N1c N    11.5024  -11.8300
            12  O6a O     9.0776  -10.4300 #-
            13  C6a C     9.0776  -11.8300
            14  C1b C    12.7149  -12.5300
            15  C1b C    13.9273  -11.8300
            16  N1c N    13.9273  -10.4300
            17  C1b C    15.1397   -9.7300
            18  C1c C    15.1397   -8.3300
            19  N1c N    13.9273   -7.6300
            20  C1b C    13.9273   -6.2300
            21  C6a C    12.7149   -5.5300
            22  O6a O    11.5024   -6.2300 #-
            23  O6a O     6.4894  -10.0987
            24  O6a O     7.8652  -12.5300
            25  C1b C    15.1397  -11.1300
            26  C6a C    16.3373  -10.4385
            27  O6a O    17.5256  -11.1245
            28  O6a O    16.3374   -9.0303 #-
            29  O6a O    12.7149   -4.1302
            30  C1b C    16.3324   -7.6300
            31  C8y C    17.5449   -8.3300
            32  C8x C    17.5449   -9.7300
            33  C8x C    18.7573  -10.4300
            34  C8y C    19.9698   -9.7300
            35  C8x C    19.9698   -8.3300
            36  C8x C    18.7573   -7.6300
            37  O2a O    21.1624  -10.4300
            38  C1b C    22.3749   -9.7300
            39  C1a C    23.5873  -10.4300
            40  Z   Na   21.6201  -12.2052 #+
BOND        37
            1     3   4 1
            2     3   5 2
            3     3   6 1
            4     7   8 1
            5     8   9 1
            6    10  11 1
            7    12  13 1
            8    10  13 1
            9    11  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18    9  11 1
            19    8  23 2
            20   13  24 2
            21   16  25 1
            22   25  26 1
            23   26  27 2
            24   26  28 1
            25    6  19 1
            26   21  29 2
            27   18  30 1
            28   30  31 1
            29   31  32 2
            30   32  33 1
            31   33  34 2
            32   34  35 1
            33   35  36 2
            34   31  36 1
            35   34  37 1
            36   37  38 1
            37   38  39 1
BRACKET     1    20.6500  -13.0900   20.6500  -11.2000
            1    22.9600  -11.2000   22.9600  -13.0900
            1  2
  ORIGINAL  1    1
  REPEAT    1   40
///
ENTRY       D04289                      Drug
NAME        Lung-surfactant;
            Surfacten (TN)
REMARK      Therapeutic category: 2219
            Product: D04289<JP>
EFFICACY    Respiratory stimulant
COMMENT     Lang-surfactant is extract from lung of cattle. It contains the phospholipid, the unesterified fatty acid, and the triglyceride of a constant ratio.
DBLINKS     PubChem: 17398045
///
ENTRY       D04290                      Drug
NAME        Gadozelite (USAN)
EFFICACY    Diagnostic aid
COMMENT     Component of Gadolite oral suspension (TN)
DBLINKS     PubChem: 47206222
///
ENTRY       D04291                      Drug
NAME        Galactose (NF);
            alpha-D-Galactose
FORMULA     C6H12O6
EXACT_MASS  180.0634
MOL_WEIGHT  180.1559
REMARK      Same as: C00984
            ATC code: V04CE01
            Product (mixture): D03935<JP>
EFFICACY    Diagnostic aid (ultrasound contrast medium)
COMMENT     Component of Levovist (TN)
DBLINKS     CAS: 3646-73-9
            PubChem: 47206223
            ChEBI: 28061
            PDB-CCD: GLA
            LigandBox: D04291
            NIKKAJI: J292.885J
ATOM        12
            1   C1y C    20.9182  -13.5274
            2   C1y C    20.9182  -14.9274
            3   O2x O    22.1257  -12.8274
            4   C1b C    19.7048  -12.8274
            5   C1y C    22.1257  -15.6274
            6   O1a O    19.7048  -15.6274
            7   C1y C    23.3448  -13.5274
            8   O1a O    18.6432  -13.7375
            9   C1y C    23.3448  -14.9274
            10  O1a O    22.1257  -17.0331
            11  O1a O    24.5523  -12.8274
            12  O1a O    24.5523  -15.6274
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       D04292                      Drug
NAME        Galantamine (USAN/INN);
            Reminyl (TN)
FORMULA     C17H21NO3
EXACT_MASS  287.1521
MOL_WEIGHT  287.3535
SOURCE      Galanthus woronowii [TAX:197699]
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01968  Antidementia agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08526
            ATC code: N06DA04
            Chemical structure group: DG00985
            Product (DG00985): D02173<JP/US>
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
COMMENT     Galanthus alkaloid
            Alzheimer's disease treatment
TARGET      ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 357-70-0
            PubChem: 47206224
            ChEBI: 42944
            PDB-CCD: GNT
            LigandBox: D04292
            NIKKAJI: J11.407C
ATOM        21
            1   C8y C    26.6000  -12.1800
            2   C1x C    27.6500  -12.9500
            3   N1y N    28.9800  -12.6700
            4   C1x C    29.5400  -11.4100
            5   C8y C    26.6000  -10.7800
            6   C1x C    28.9800  -10.2200
            7   C1z C    27.6500   -9.7300
            8   C1a C    29.8900  -13.7200
            9   C8x C    25.4100  -12.8800
            10  C8x C    24.2200  -12.1800
            11  C8y C    24.2200  -10.7800
            12  C8y C    25.4100  -10.0800
            13  O2a O    23.0300  -10.1500
            14  O2x O    25.7600   -8.4700
            15  C1y C    27.1600   -8.4000
            16  C1x C    27.7900   -7.2800
            17  C1y C    29.1900   -7.2800
            18  C2x C    29.8900   -8.4700
            19  C2x C    29.1900   -9.7300
            20  O1a O    29.8900   -6.0200
            21  C1a C    21.8441  -10.8940
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     7   6 1 #Down
            8     3   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    5  12 1
            14   11  13 1
            15   12  14 1
            16   14  15 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21    7  19 1
            22   19  18 2
            23   17  20 1 #Up
            24   13  21 1
///
ENTRY       D04293                      Drug
NAME        Galasomite (USAN);
            Synsorb Pk (TN)
EFFICACY    Antibacterial
COMMENT     Treatment of verocytotoxogenic E. coil infections (absorbent)
DBLINKS     PubChem: 47206225
///
ENTRY       D04294                      Drug
NAME        Galdansetron hydrochloride (USAN)
FORMULA     C18H19N3O. HCl
EXACT_MASS  329.1295
MOL_WEIGHT  329.8239
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 156712-35-5
            PubChem: 47206226
            LigandBox: D04294
ATOM        23
            1   C8y C     6.1600  -22.9600
            2   C8y C     6.1600  -24.3600
            3   C1b C     7.3724  -25.0600
            4   C1y C     8.5849  -24.3600
            5   C1x C     8.5849  -22.9600
            6   C1a C     7.3724  -22.2600
            7   C5x C     9.7973  -25.0600
            8   C8y C    11.0097  -24.3600
            9   C8y C    11.0097  -22.9600
            10  C1x C     9.7973  -22.2600
            11  N4x N     4.8285  -22.5274
            12  C8x C     4.0056  -23.6600
            13  N5x N     4.8285  -24.7926
            14  C8y C    12.3412  -24.7926
            15  C8y C    13.1641  -23.6600
            16  N4y N    12.3412  -22.5274
            17  O5x O     9.7973  -26.4600
            18  C1a C    12.7679  -21.2136
            19  C8x C    14.5600  -23.6600
            20  C8x C    15.2600  -24.8724
            21  C8x C    14.5696  -26.0679
            22  C8x C    13.1603  -26.0680
            23  X   Cl   17.5700  -24.4300
BOND        25
            1     1   2 2
            2     2   3 1
            3     4   3 1 #Up
            4     4   5 1
            5     1   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 2
            14    2  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18    9  16 1
            19    7  17 2
            20   16  18 1
            21   15  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  14 2
///
ENTRY       D04295                      Drug
NAME        Galiximab (USAN/INN)
EFFICACY    Antipsoriatic, Anti-CD80 antibody
COMMENT     Monoclonal antibody
            Treatment of psoriasis
TARGET      CD80 [HSA:941] [KO:K05412]
DBLINKS     CAS: 357613-77-5
            PubChem: 47206227
            NIKKAJI: J2.415.691E
///
ENTRY       D04296            Mixture   Drug
NAME        Diprophylline, methoxyphenamine hydrochloride, noscapine and chlorpheniramine maleate;
            Asthma (TN)
COMPONENT   Diprophylline [DR:D00691], Methoxyphenamine hydrochloride [DR:D01635], Noscapine [DR:D01036], Chlorpheniramine maleate [DR:D00665]
REMARK      Therapeutic category: 2229
            ATC code: R03DA51
            Product: D04296<JP>
EFFICACY    Antitussive
INTERACTION  
DBLINKS     PubChem: 17398046
///
ENTRY       D04298                      Drug
NAME        Gamfexine (USAN/INN)
FORMULA     C17H27N
EXACT_MASS  245.2144
MOL_WEIGHT  245.403
EFFICACY    Antidepressant
DBLINKS     CAS: 7273-99-6
            PubChem: 47206229
            LigandBox: D04298
ATOM        18
            1   C8x C     6.4400  -16.8700
            2   C8x C     6.4400  -18.2700
            3   C8x C     7.6524  -18.9700
            4   C8x C     8.8649  -18.2700
            5   C8y C     8.8649  -16.8700
            6   C8x C     7.6524  -16.1700
            7   C1x C    11.2897  -18.2700
            8   C1y C    11.2897  -16.8700
            9   C1c C    10.0773  -16.1700
            10  C1x C    12.5022  -18.9700
            11  C1x C    13.7146  -18.2700
            12  C1x C    13.7146  -16.8700
            13  C1x C    12.5022  -16.1700
            14  C1b C    10.0773  -14.7700
            15  C1b C    11.2918  -14.0688
            16  N1c N    11.2918  -12.6702
            17  C1a C    12.4879  -11.9795
            18  C1a C    10.0630  -11.9606
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
///
ENTRY       D04299            Mixture   Drug
NAME        Diprophylline, ephedrine hydrochloride, papaverine hydrochloride, noscapine and diphenhydramine hydrochloride;
            Asthpyllin (TN)
COMPONENT   Diprophylline [DR:D00691], Ephedrine hydrochloride [DR:D01386], Papaverine hydrochloride [DR:D02218], Noscapine [DR:D01036], Diphenhydramine hydrochloride [DR:D00669]
REMARK      ATC code: R03DA51
EFFICACY    Antiasthmatic
INTERACTION  
DBLINKS     PubChem: 17398047
///
ENTRY       D04300                      Drug
NAME        Ganaxolone (USAN/INN);
            Ztalmy (TN)
FORMULA     C22H36O2
EXACT_MASS  332.2715
MOL_WEIGHT  332.52
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: N03AX27
            Product: D04300<US>
EFFICACY    Antiepileptic, Antimigraine
  DISEASE   Seizures associated with cyclin-dependent kinase-like 5 deficiency disorder [DS:H01819]
COMMENT     Allopregnanolone [CPD:C15484] analog
            Treatment of epilepsy and migraine
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP2B6 [HSA:1555], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 38398-32-2
            PubChem: 47206230
            ChEBI: 177658
            LigandBox: D04300
            NIKKAJI: J805.191G
ATOM        24
            1   C1x C    38.1743  -26.7423
            2   C1z C    38.1743  -28.1094
            3   C1x C    39.3363  -28.7930
            4   C1y C    40.5668  -28.1094
            5   C1z C    40.5668  -26.7423
            6   C1x C    39.3363  -26.0587
            7   C1x C    41.7288  -28.7930
            8   C1x C    42.8909  -28.1094
            9   C1y C    42.8909  -26.7423
            10  C1y C    41.7288  -26.0587
            11  C1y C    44.1213  -26.0587
            12  C1z C    44.1213  -24.6916
            13  C1x C    42.8909  -24.0080
            14  C1x C    41.7288  -24.6916
            15  C1a C    40.5668  -25.3751
            16  C1a C    44.1213  -23.3244
            17  C1a C    36.8071  -28.1094
            18  O1a O    37.8325  -29.4082
            19  C1x C    46.5138  -26.0587
            20  C1x C    46.5138  -24.6916
            21  C1y C    45.2834  -24.0080
            22  C5a C    45.2666  -22.6410
            23  C1a C    44.0870  -21.9792
            24  O5a O    46.4544  -21.9354
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    5  15 1 #Up
            17   12  16 1 #Up
            18    2  17 1 #Up
            19    2  18 1 #Down
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1 #Up
            24   22  23 1
            25   22  24 2
            26   21  12 1
            27   12  11 1
///
ENTRY       D04301                      Drug
NAME        Ganciclovir sodium (USAN);
            Cytovene IV (TN)
FORMULA     C9H12N5O4. Na
EXACT_MASS  277.0787
MOL_WEIGHT  277.2124
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
             DG01937  Anti-cytomegalovirus agent
REMARK      ATC code: J05AB06 S01AD09
            Chemical structure group: DG00646
            Product (DG00646): D00333<JP/US> D04301<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   CMV retinitis [DS:H00368]
TARGET      HCMV DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 107910-75-8
            PubChem: 47206231
            LigandBox: D04301
            NIKKAJI: J399.156C
ATOM        19
            1   N4y N    17.7005  -17.0904
            2   C8y C    18.9563  -16.6020
            3   C8y C    18.9563  -15.2067
            4   N5x N    17.6307  -14.8578
            5   C8x C    16.8633  -15.9741
            6   N5x N    20.3516  -17.2997
            7   C8y C    21.3981  -16.5322
            8   N5x N    21.3981  -15.1369
            9   C8y C    20.1423  -14.5090
            10  O1a O    20.1423  -13.1137 #-
            11  N1a N    22.6539  -17.2299
            12  C1b C    17.7005  -18.5554
            13  O2a O    16.5145  -19.2531
            14  C1c C    15.2587  -18.5554
            15  C1b C    14.1424  -19.2531
            16  C1b C    15.2587  -17.0904
            17  O1a O    14.0726  -16.3927
            18  O1a O    12.8866  -18.5554
            19  Z   Na   21.9480  -12.8288 #+
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    3   9 1
            11    9  10 1
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       D04302                      Drug
NAME        Ganirelix acetate (JAN/USAN);
            Ganirelix acetate injection (TN);
            Ganirest (TN)
FORMULA     C80H113ClN18O13. (C2H4O2)2
EXACT_MASS  1688.8846
MOL_WEIGHT  1690.4229
REMARK      Therapeutic category: 2499
            ATC code: H01CC01
            Chemical structure group: DG00504
            Product (DG00504): D04302<JP/US>
EFFICACY    Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 129311-55-3
            PubChem: 47206232
            LigandBox: D04302
ATOM        120
            1   C8x C    10.9675  -17.0192
            2   C8x C    10.9675  -18.4000
            3   C8x C    12.1632  -19.0902
            4   C8y C    13.3589  -18.4000
            5   C8y C    13.3589  -17.0192
            6   C8x C    12.1632  -16.3289
            7   C8x C    14.5546  -19.0902
            8   C8x C    15.7503  -18.4000
            9   C8y C    15.7503  -17.0192
            10  C8x C    14.5546  -16.3289
            11  N1b N    18.1417  -18.7451
            12  C1c C    18.1417  -17.0192
            13  C1b C    16.9460  -16.3289
            14  C5a C    19.3374  -19.4354
            15  N1b N    20.5331  -17.0192
            16  C5a C    19.3374  -16.3289
            17  O5a O    22.9245  -18.4000
            18  C5a C    22.9245  -17.0192
            19  C1c C    21.7288  -16.3289
            20  C1b C    25.3159  -18.5380
            21  C1c C    25.3159  -17.0192
            22  N1b N    24.1202  -16.3289
            23  N1b N    27.7073  -17.0192
            24  C5a C    26.5116  -16.3289
            25  O5a O    30.0987  -18.4000
            26  C5a C    30.0987  -17.0192
            27  C1c C    28.9029  -16.3289
            28  C1b C    32.4899  -18.4689
            29  C1c C    32.4899  -17.0192
            30  N1b N    31.2943  -16.3289
            31  O5a O    19.3374  -14.9484
            32  C1b C    21.7288  -13.8370
            33  O5a O    26.5116  -14.9483
            34  N1b N    34.8814  -17.0192
            35  C5a C    33.6857  -16.3289
            36  O5a O    37.2728  -18.4000
            37  C5a C    37.2728  -17.0192
            38  C1c C    36.0770  -16.3289
            39  C1b C    39.6642  -18.7451
            40  C1c C    39.6642  -17.0192
            41  N1b N    38.4684  -16.3289
            42  N1b N    42.0555  -17.0192
            43  C5a C    40.8599  -16.3289
            44  O5a O    44.4470  -18.4000
            45  C5a C    44.4470  -17.0192
            46  C1c C    43.2513  -16.3289
            47  O5a O    33.6857  -14.9483
            48  O5a O    40.8599  -14.9483
            49  N1y N    45.6426  -16.3289
            50  C1y C    46.7180  -17.1691
            51  C1x C    47.8448  -16.4039
            52  C1x C    47.4654  -15.0254
            53  C1x C    46.1040  -15.0524
            54  C1a C    20.5204  -18.7523
            55  O5a O    19.3374  -20.8160
            56  C8y C    20.5390  -13.1502
            57  C8x C    20.5389  -11.7663
            58  C8x C    19.3432  -11.0760
            59  C8y C    18.1476  -11.7664
            60  C8x C    18.1476  -13.1503
            61  C8x C    19.3433  -13.8406
            62  X   Cl   16.9512  -11.0758
            63  C5a C    46.7180  -18.5497
            64  O5a O    45.5340  -19.2333
            65  N1b N    47.9151  -19.2409
            66  C1c C    49.1052  -18.5539
            67  C5a C    50.2706  -19.2267
            68  N1a N    51.4482  -18.5466
            69  O5a O    50.2706  -20.6088
            70  C1a C    49.1055  -17.1577
            71  C1c C    40.8758  -19.4446
            72  C1a C    42.0628  -18.7593
            73  C1a C    40.8757  -20.8160
            74  C8y C    33.6977  -19.1662
            75  C8x C    33.6976  -20.5399
            76  C8x C    34.8931  -21.2303
            77  C8y C    36.0889  -20.5401
            78  C8x C    36.0890  -19.1664
            79  C8x C    34.8933  -18.4760
            80  O1a O    37.2896  -21.2333
            81  C8y C    26.5195  -19.2330
            82  C8x C    26.5194  -20.6089
            83  C8x C    27.7150  -21.2992
            84  C8x C    28.9108  -20.6090
            85  N5x N    28.9109  -19.2331
            86  C8x C    27.7152  -18.5427
            87  C1b C    36.0769  -13.2346
            88  C1b C    34.8744  -12.5403
            89  C1b C    28.9028  -14.9145
            90  O1a O    30.1354  -14.2027
            91  C1b C    43.2512  -14.5646
            92  C1b C    44.4883  -13.8502
            93  C1b C    33.6557  -13.2440
            94  C1b C    32.4481  -12.5467
            95  N2b N    31.2668  -13.2287
            96  C2c C    30.0724  -12.5390
            97  N1b N    28.8846  -13.2248
            98  N1b N    30.0723  -11.1303
            99  C1b C    27.6936  -12.5370
            100 C1a C    26.5040  -13.2238
            101 C1b C    28.8806  -10.4421
            102 C1a C    27.6955  -11.1263
            103 C1b C    45.7287  -14.5664
            104 C1b C    46.9298  -13.8728
            105 N2b N    48.1143  -14.5567
            106 C2c C    49.3070  -13.8680
            107 N1b N    50.4957  -14.5542
            108 C1b C    51.6863  -13.8667
            109 C1a C    52.8761  -14.5536
            110 N1b N    49.3070  -12.4603
            111 C1b C    50.4992  -11.7718
            112 C1a C    51.6847  -12.4561
            113 C6a C    14.1484  -14.3270
            114 C1a C    15.3455  -15.0199
            115 O6a O    12.9570  -15.0199
            116 O6a O    14.1484  -12.9466
            117 C6a C    14.1484  -14.3270
            118 C1a C    15.3455  -15.0199
            119 O6a O    12.9570  -15.0199
            120 O6a O    14.1484  -12.9466
BOND        123
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   12  11 1 #Down
            13   12  13 1
            14    9  13 1
            15   11  14 1
            16   15  16 1
            17   12  16 1
            18   17  18 2
            19   18  19 1
            20   15  19 1
            21   21  20 1 #Up
            22   21  22 1
            23   18  22 1
            24   23  24 1
            25   21  24 1
            26   25  26 2
            27   26  27 1
            28   23  27 1
            29   29  28 1 #Down
            30   29  30 1
            31   26  30 1
            32   16  31 2
            33   19  32 1 #Down
            34   24  33 2
            35   34  35 1
            36   29  35 1
            37   36  37 2
            38   37  38 1
            39   34  38 1
            40   40  39 1 #Down
            41   40  41 1
            42   37  41 1
            43   42  43 1
            44   40  43 1
            45   44  45 2
            46   45  46 1
            47   42  46 1
            48   35  47 2
            49   43  48 2
            50   45  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   49  53 1
            56   14  54 1
            57   14  55 2
            58   32  56 1
            59   56  57 2
            60   57  58 1
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   56  61 1
            65   59  62 1
            66   50  63 1 #Up
            67   63  64 2
            68   63  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   67  69 2
            73   66  70 1 #Down
            74   39  71 1
            75   71  72 1
            76   71  73 1
            77   28  74 1
            78   74  75 2
            79   75  76 1
            80   76  77 2
            81   77  78 1
            82   78  79 2
            83   74  79 1
            84   77  80 1
            85   20  81 1
            86   81  82 2
            87   82  83 1
            88   83  84 2
            89   84  85 1
            90   85  86 2
            91   81  86 1
            92   38  87 1 #Down
            93   87  88 1
            94   27  89 1 #Up
            95   89  90 1
            96   46  91 1 #Up
            97   91  92 1
            98   88  93 1
            99   93  94 1
            100  94  95 1
            101  95  96 2
            102  96  97 1
            103  96  98 1
            104  97  99 1
            105  99 100 1
            106  98 101 1
            107 101 102 1
            108  92 103 1
            109 103 104 1
            110 104 105 1
            111 105 106 2
            112 106 107 1
            113 107 108 1
            114 108 109 1
            115 106 110 1
            116 110 111 1
            117 111 112 1
            118 113 114 1
            119 113 115 1
            120 113 116 2
            121 117 118 1
            122 117 119 1
            123 117 120 2
BRACKET     1    11.5500  -15.7500   11.5500  -12.2500
            1    16.7300  -12.2500   16.7300  -15.7500
            1  2
  ORIGINAL  1  113 114 115 116
  REPEAT    1  117 118 119 120
///
ENTRY       D04303                      Drug
NAME        Gantacurium chloride (USAN/INN)
FORMULA     C53H69ClN2O14. 2Cl
EXACT_MASS  1062.3814
MOL_WEIGHT  1064.479
CLASS       Musculo-skeletal system agent
             DG01742  Quaternary ammonium compound type muscle relaxant
EFFICACY    Neuromuscular blocking agent
COMMENT     Induces muscle paralysis as a surgical adjunct
TARGET      CHRN (muscle type) [HSA:1134 1140 1144 1145 1146] [KO:K04803 K04812 K04816 K04817 K04818]
DBLINKS     CAS: 213998-46-0
            PubChem: 47206233
            LigandBox: D04303
ATOM        72
            1   N2y N    39.1121  -13.1559 #+
            2   C1y C    40.2983  -13.8536
            3   C8y C    41.4845  -13.1559
            4   C8y C    41.4845  -11.7603
            5   C1x C    40.2983  -11.0626
            6   C1x C    39.1121  -11.7603
            7   C8y C    18.6676  -12.3185
            8   C8y C    18.6676  -13.7141
            9   C8x C    19.8538  -14.4118
            10  C8y C    21.0400  -13.7141
            11  C8y C    21.0400  -12.3185
            12  C8x C    19.8538  -11.6208
            13  C1y C    22.2262  -14.4118
            14  N2y N    23.4822  -13.7141 #+
            15  C1x C    23.4822  -12.3185
            16  C1x C    22.2262  -11.6208
            17  O2a O    17.4116  -11.6208
            18  C1a C    16.2254  -12.3185
            19  C1a C    16.2254  -13.7141
            20  O2a O    17.4116  -14.4118
            21  C8y C    22.2262  -15.8074
            22  C8x C    21.0400  -16.5052
            23  C8y C    21.0400  -17.9007
            24  C8y C    22.2262  -18.5985
            25  C8y C    23.4822  -17.9007
            26  C8x C    23.4822  -16.5052
            27  O2a O    22.2262  -19.9940
            28  O2a O    24.6684  -18.5985
            29  C1a C    24.6684  -19.9940
            30  C1a C    21.0400  -20.6918
            31  O2a O    19.8538  -18.5985
            32  C1a C    18.6676  -17.9007
            33  C1b C    24.6684  -13.0163
            34  C1b C    25.8546  -13.7141
            35  C1b C    27.0408  -13.0163
            36  C1a C    24.2497  -15.0398
            37  O7a O    28.2270  -13.7839
            38  C7a C    29.4132  -13.0861
            39  C2b C    30.5994  -13.7839
            40  C2c C    31.7856  -13.0861
            41  O6a O    29.4132  -11.6906
            42  C7a C    32.9718  -13.7839
            43  O7a O    34.1580  -13.0861
            44  X   Cl   31.7858  -11.6906
            45  O6a O    32.9718  -15.1794
            46  C1b C    35.3442  -13.7839
            47  C1b C    36.5304  -13.0861
            48  C1b C    37.7864  -13.8536
            49  C1a C    39.1121  -14.8305
            50  C1b C    40.2983  -15.2492
            51  C8y C    41.4845  -15.9469
            52  C8x C    41.4845  -17.3425
            53  C8y C    42.6707  -18.0402
            54  C8y C    43.8570  -17.3425
            55  C8y C    43.8570  -15.9469
            56  C8x C    42.6707  -15.2492
            57  O2a O    45.0432  -18.0402
            58  O2a O    42.6707  -19.4358
            59  O2a O    45.1129  -15.2492
            60  O2a O    45.1129  -13.8536
            61  C8x C    42.6707  -13.8536
            62  C8y C    43.9965  -13.1559
            63  C8y C    43.9965  -11.7603
            64  C8x C    42.7405  -11.0626
            65  C1a C    46.3689  -13.0861
            66  C1a C    46.2991  -11.6906
            67  O2a O    45.1129  -11.0626
            68  C1a C    46.2991  -16.0167
            69  C1a C    45.0432  -19.4358
            70  C1a C    41.4148  -20.1335
            71  X   Cl   24.4626  -11.7641 #-
            72  X   Cl   37.3675  -11.9019 #-
BOND        75
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    7  17 1
            19   17  18 1
            20   19  20 1
            21    8  20 1
            22   13  21 1 #Up
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   25  28 1
            31   28  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   33  34 1
            36   14  33 1 #Down
            37   34  35 1
            38   14  36 1 #Up
            39   35  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 2
            43   38  41 2
            44   40  42 1
            45   42  43 1
            46   40  44 1
            47   42  45 2
            48   43  46 1
            49   46  47 1
            50   47  48 1
            51    1  48 1 #Down
            52    1  49 1 #Up
            53    2  50 1 #Up
            54   50  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   51  56 1
            61   54  57 1
            62   53  58 1
            63   55  59 1
            64    3  61 2
            65   61  62 1
            66   62  63 2
            67   63  64 1
            68    4  64 2
            69   62  60 1
            70   60  65 1
            71   66  67 1
            72   63  67 1
            73   59  68 1
            74   57  69 1
            75   58  70 1
///
ENTRY       D04304                      Drug
NAME        Garnocestim (USAN/INN)
FORMULA     C325H557N97O95S6
EXACT_MASS  7531.006
MOL_WEIGHT  7535.883
SEQUENCE    TELRCQCLQT LQGIHLKNIQ SVKVKSPGPH CAQTEVIATL KNGQKACLNP ASPMVKKIIE
            KMLKNGKSN (Disulfide bridge: 5-31, 7-47)
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Garnocestim is a an N-terminal truncated form of the human CXC chemokine growth-related gene product beta (GRO-beta) [HSA:2920] [KO:K05505].
            Peripheral blood stem cell mobilization [prior to hematopoietic transplantation] and reduction of incidence, duration, and/or severity of chemotherapy induced cytopenias
DBLINKS     CAS: 246861-96-1
            PubChem: 47206234
///
ENTRY       D04305                      Drug
NAME        Gauze, absorbent
EFFICACY    Surgical aid
DBLINKS     PubChem: 47206235
///
ENTRY       D04306                      Drug
NAME        Gauze, petrolatum
EFFICACY    Surgical aid
DBLINKS     PubChem: 47206236
///
ENTRY       D04307            Mixture   Drug
NAME        Proxyphylline, ephedrine hydrochloride and phenobarbital;
            Asthmolysin D (TN)
COMPONENT   Proxyphylline [DR:D01771], Ephedrine hydrochloride [DR:D01386], Phenobarbital [DR:D00506]
CLASS       Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      ATC code: R03DB03
EFFICACY    Antiasthmatic
COMMENT     Phenobarbital is an inducer of CYP3A.
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
DBLINKS     PubChem: 17398048
///
ENTRY       D04308                      Drug
NAME        Gavestinel (USAN/INN)
FORMULA     C18H12Cl2N2O3
EXACT_MASS  374.0225
MOL_WEIGHT  375.2055
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Stroke treatment, NMDA receptor antagonist
COMMENT     Treatment of stroke
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 153436-22-7
            PubChem: 47206237
            LigandBox: D04308
ATOM        25
            1   C8x C    27.0926  -18.4149
            2   C8y C    27.0926  -19.8153
            3   C8x C    28.3054  -20.5155
            4   C8y C    29.5183  -19.8153
            5   C8y C    29.5183  -18.4149
            6   C8y C    28.3054  -17.7146
            7   N4x N    30.8503  -20.2481
            8   C8y C    31.6734  -19.1151
            9   C8y C    30.8503  -17.9821
            10  C6a C    33.0446  -19.1151
            11  O6a O    33.7448  -20.3279
            12  O6a O    33.7448  -17.9023
            13  X   Cl   28.3054  -16.3144
            14  X   Cl   25.8798  -20.5155
            15  C2b C    30.8503  -16.5821
            16  C2b C    32.0739  -15.8754
            17  C5a C    32.0737  -14.4901
            18  O5a O    30.8509  -13.7843
            19  N1b N    33.2757  -13.7957
            20  C8y C    34.4664  -14.4830
            21  C8x C    34.4667  -15.8897
            22  C8x C    35.6793  -16.5895
            23  C8x C    36.8916  -15.8893
            24  C8x C    36.8913  -14.4825
            25  C8x C    35.6787  -13.7828
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14    6  13 1
            15    2  14 1
            16    9  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
///
ENTRY       D04309                      Drug
NAME        Gemcabene calcium (USAN)
FORMULA     C16H28O5. Ca
EXACT_MASS  340.1563
MOL_WEIGHT  340.4685
EFFICACY    Anti-atherosclerotic
COMMENT     Treatment of lipoprotein disorders
DBLINKS     CAS: 209789-08-2
            PubChem: 47206238
            LigandBox: D04309
ATOM        22
            1   O6a O     4.9000  -12.5300 #-
            2   C6a C     6.1124  -11.8300
            3   C1d C     7.3249  -12.5300
            4   C1b C     8.5373  -11.8300
            5   C1b C     9.7497  -12.5300
            6   C1b C    10.9622  -11.8300
            7   C1b C    12.1746  -12.5300
            8   O2a O    13.3870  -11.8300
            9   C1b C    14.5995  -12.5300
            10  C1b C    15.8119  -11.8300
            11  C1b C    17.0244  -12.5300
            12  C1b C    18.2368  -11.8300
            13  C1d C    19.4492  -12.5300
            14  C6a C    20.6617  -11.8300
            15  O6a O    21.8741  -12.5300 #-
            16  O6a O     6.1124  -10.4302
            17  C1a C     6.3349  -13.5199
            18  C1a C     8.3148  -13.5199
            19  O6a O    20.6617  -10.4300
            20  C1a C    18.4593  -13.5199
            21  C1a C    20.4392  -13.5199
            22  Z   Ca   24.8500  -12.3200 #2+
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    2  16 2
            16    3  17 1
            17    3  18 1
            18   14  19 2
            19   13  20 1
            20   13  21 1
///
ENTRY       D04310                      Drug
NAME        Gemcadiol (USAN/INN)
FORMULA     C14H30O2
EXACT_MASS  230.2246
MOL_WEIGHT  230.3868
EFFICACY    Antidyslipidemia (hyperlipoproteinemic)
DBLINKS     CAS: 35449-36-6
            PubChem: 47206239
            LigandBox: D04310
            NIKKAJI: J18.855G
ATOM        16
            1   O1a O    10.6400  -12.7400
            2   C1b C    11.8524  -13.4400
            3   C1d C    13.0649  -12.7400
            4   C1b C    14.2773  -13.4400
            5   C1b C    15.4897  -12.7400
            6   C1b C    16.7022  -13.4400
            7   C1b C    17.9146  -12.7400
            8   C1b C    19.1270  -13.4400
            9   C1b C    20.3395  -12.7400
            10  C1d C    21.5519  -13.4400
            11  C1b C    22.7644  -12.7400
            12  O1a O    23.9768  -13.4400
            13  C1a C    14.0548  -11.7501
            14  C1a C    12.0749  -11.7501
            15  C1a C    20.5620  -14.4299
            16  C1a C    22.5419  -14.4299
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    3  13 1
            13    3  14 1
            14   10  15 1
            15   10  16 1
///
ENTRY       D04311            Mixture   Drug
NAME        dl-Methylephedrine hydrochloride and diphenhydramine hydrochloride;
            Asdrin (TN)
COMPONENT   dl-Methylephedrine hydrochloride [DR:D02109], Diphenhydramine hydrochloride [DR:D00669]
EFFICACY    Antitussive
DBLINKS     PubChem: 17398049
///
ENTRY       D04312                      Drug
NAME        Gemopatrilat (USAN/INN)
FORMULA     C19H26N2O4S
EXACT_MASS  378.1613
MOL_WEIGHT  378.4857
EFFICACY    Antihypertensive
COMMENT     Treatment of hypertension and congestive heart failure (vasopeptidase inhibitor)
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
DBLINKS     CAS: 160135-92-2
            PubChem: 47206240
            LigandBox: D04312
ATOM        26
            1   C1y C    20.3700  -16.8700
            2   C5x C    21.5600  -16.2400
            3   C1x C    20.0200  -18.2700
            4   N1y N    22.8200  -16.7300
            5   C1x C    20.9300  -19.3200
            6   C1z C    23.1700  -18.1300
            7   C1x C    22.4000  -19.3200
            8   C5a C    17.9200  -16.9400
            9   N1b N    19.1100  -16.1700
            10  C1c C    16.7300  -16.2400
            11  C1b C    15.5400  -16.9400
            12  C8y C    14.2800  -16.2400
            13  C1a C    24.5000  -18.6900
            14  C1a C    23.3800  -19.4600
            15  O5a O    17.9200  -18.2700
            16  S1a S    16.7300  -14.7700
            17  C8x C    13.0900  -16.9400
            18  C8x C    11.8300  -16.2400
            19  C8x C    11.8300  -14.8400
            20  C8x C    13.0900  -14.1400
            21  C8x C    14.2800  -14.8400
            22  O5x O    21.5600  -14.8400
            23  C1b C    24.0100  -16.0300
            24  C6a C    25.2000  -16.7300
            25  O6a O    26.3900  -16.0300
            26  O6a O    25.2000  -18.1300
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     8   9 1
            9     1   9 1 #Down
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13    6  13 1
            14    6  14 1
            15    8  15 2
            16   10  16 1 #Down
            17   12  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   12  21 1
            23    2  22 2
            24   23  24 1
            25   23   4 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D04313            Mixture   Drug
NAME        Dihydrocodeine phosphate, dl-methylephedrine hydrochloride and Chlorpheniramine maleate;
            Huscode (TN)
COMPONENT   Dihydrocodeine phosphate [DR:D01481], dl-Methylephedrine hydrochloride [DR:D02109], Chlorpheniramine maleate [DR:D00665]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2229
            ATC code: R06AB54
            Product: D04313<JP>
EFFICACY    Antitussive
COMMENT     Dihydrocodeine phosphate is metabolized by UGT2B7, UGT2B4 with some contribution from CYP3A4 and CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 17398050
///
ENTRY       D04314                      Drug
NAME        Gepirone hydrochloride (USAN)
FORMULA     C19H29N5O2. HCl
EXACT_MASS  395.2088
MOL_WEIGHT  395.9268
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      ATC code: N06AX19
EFFICACY    Tranquilizer, Serotonin 5-HT1A receptor agonist
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 83928-66-9
            PubChem: 47206241
            LigandBox: D04314
ATOM        27
            1   C1z C    28.3018  -12.1214
            2   C1x C    28.3018  -13.5222
            3   C5x C    27.1109  -14.2226
            4   N1y N    25.8502  -13.5222
            5   C5x C    25.8502  -12.1214
            6   C1x C    27.1109  -11.4209
            7   O5x O    27.1109  -15.6235
            8   C1b C    24.6594  -14.2226
            9   C1b C    23.3987  -13.5222
            10  C1b C    22.2079  -14.2226
            11  C1b C    21.0172  -13.5222
            12  N1y N    19.7564  -14.2226
            13  C1x C    19.7564  -15.6235
            14  C1x C    18.5657  -16.3239
            15  N1y N    17.3750  -15.6235
            16  C1x C    17.3750  -14.2226
            17  C1x C    18.5657  -13.5222
            18  C8y C    16.1843  -16.3239
            19  N5x N    16.1843  -17.7248
            20  C8x C    14.9235  -18.4252
            21  C8x C    13.7328  -17.7248
            22  C8x C    13.7328  -16.3239
            23  N5x N    14.9235  -15.6235
            24  O5x O    24.6236  -11.3997
            25  C1a C    29.6540  -12.4838
            26  C1a C    28.6641  -10.7691
            27  X   Cl   29.6800  -17.1500
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    5  24 2
            27    1  25 1
            28    1  26 1
///
ENTRY       D04315                      Drug
NAME        Gestaclone (USAN/INN)
FORMULA     C23H27ClO2
EXACT_MASS  370.17
MOL_WEIGHT  370.9123
EFFICACY    Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 19291-69-1
            PubChem: 47206242
            LigandBox: D04315
            NIKKAJI: J243.782A
ATOM        26
            1   C1y C     9.8700  -17.1500
            2   C5x C     9.8700  -18.5500
            3   C2x C    11.0600  -19.2500
            4   C2y C    12.3200  -18.5500
            5   C1z C    12.3200  -17.1500
            6   C1y C    11.0600  -16.4500
            7   C2y C    13.5100  -19.2500
            8   C2x C    14.7000  -18.5500
            9   C1y C    14.7000  -17.1500
            10  C1y C    13.5100  -16.4500
            11  C1y C    15.9600  -16.4500
            12  C1z C    15.9600  -15.0500
            13  C1x C    14.7000  -14.3500
            14  C1x C    13.5100  -15.0500
            15  C1x C    17.2900  -16.8700
            16  C1y C    18.0600  -15.7500
            17  C1z C    17.2900  -14.6300
            18  O5x O     8.6800  -19.2500
            19  X   Cl   13.5100  -20.6500
            20  C1a C    12.3200  -15.7500
            21  C1a C    15.9600  -13.6500
            22  C5a C    17.2900  -13.2300
            23  O5a O    18.4800  -12.5300
            24  C1a C    16.1000  -12.5300
            25  C1x C     9.8700  -15.7500
            26  C1x C    18.6620  -14.4760
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     4   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   12  17 1
            19    2  18 2
            20    7  19 1
            21    5  20 1 #Up
            22   12  21 1 #Up
            23   17  22 1 #Up
            24   22  23 2
            25   22  24 1
            26    6  25 1
            27    1   6 1
            28    1  25 1
            29   26  17 1
            30   17  16 1
            31   16  26 1
///
ENTRY       D04316                      Drug
NAME        Gestodene (USAN/INN)
FORMULA     C21H26O2
EXACT_MASS  310.1933
MOL_WEIGHT  310.4299
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 60282-87-3
            PubChem: 47206243
            LigandBox: D04316
            NIKKAJI: J18.212E
ATOM        23
            1   C1x C    37.4821  -26.6925
            2   C5x C    37.4821  -28.0599
            3   C2x C    38.6663  -28.7436
            4   C2y C    39.8506  -28.0599
            5   C1y C    39.8506  -26.6925
            6   C1x C    38.6663  -26.0088
            7   C1x C    41.0348  -28.7436
            8   C1x C    42.2190  -28.0599
            9   C1y C    42.2190  -26.6925
            10  C1y C    41.0348  -26.0088
            11  C1y C    43.4033  -26.0088
            12  C1z C    43.4033  -24.6414
            13  C1x C    42.2190  -23.9576
            14  C1x C    41.0348  -24.6414
            15  C2x C    45.7717  -26.0088
            16  C2x C    45.7717  -24.6414
            17  C1z C    44.5875  -23.9576
            18  O5x O    36.2980  -28.7436
            19  C1b C    43.4033  -23.2739
            20  O1a O    44.5875  -22.5902
            21  C3b C    45.7717  -23.2739
            22  C3a C    46.9559  -22.5902
            23  C1a C    42.2396  -22.6018
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
            26   19  23 1
///
ENTRY       D04317                      Drug
NAME        Gestrinone (USAN/INN)
FORMULA     C21H24O2
EXACT_MASS  308.1776
MOL_WEIGHT  308.4141
REMARK      ATC code: G03XA02
EFFICACY    Anti-endometriosis
COMMENT     Progestin
DBLINKS     CAS: 16320-04-0
            PubChem: 47206244
            LigandBox: D04317
            NIKKAJI: J16.136E
ATOM        23
            1   C1x C    37.4552  -26.6440
            2   C5x C    37.4552  -28.0389
            3   C2x C    38.6409  -28.7364
            4   C2y C    39.8266  -28.0389
            5   C2y C    39.8266  -26.6440
            6   C1x C    38.6409  -26.0163
            7   C1x C    41.0123  -28.7364
            8   C1x C    42.1980  -28.0389
            9   C1y C    42.1980  -26.6440
            10  C2y C    41.0123  -26.0163
            11  C1y C    43.3838  -26.0163
            12  C1z C    43.3838  -24.6213
            13  C2x C    42.1980  -23.9238
            14  C2x C    41.0123  -24.6213
            15  C1x C    45.7552  -26.0163
            16  C1x C    45.7552  -24.6213
            17  C1z C    44.5695  -23.9238
            18  O5x O    36.3392  -28.7364
            19  C1b C    43.3838  -23.2263
            20  O1a O    44.5695  -22.5986
            21  C3b C    45.7552  -23.2263
            22  C3a C    46.9409  -22.5986
            23  C1a C    42.1980  -22.5986
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
            26   19  23 1
///
ENTRY       D04318                      Drug
NAME        Glatiramer acetate (JAN/USAN);
            Copaxone (TN)
FORMULA     (C5H9NO4. C3H7NO2. C6H14N2O2. C9H11NO3)x. (C2H4O2)y
REMARK      Therapeutic category: 3999
            ATC code: L03AX13
            Product: D04318<JP/US>
EFFICACY    Immunomodulator, T cell receptor antagonist
  DISEASE   Multiple sclerosis [DS:H01490]
TARGET      MHC1 [HSA:3105 3106 3107 3133 3134 3135] [KO:K06751]
            MHC2 [HSA:3108 3109 3111 3112 3113 3115 3117 3118 3119 3122 3123 3125 3126 3127] [KO:K06752]
INTERACTION  
DBLINKS     CAS: 147245-92-9
            PubChem: 47206245
            NIKKAJI: J2.097.999B
///
ENTRY       D04319                      Drug
NAME        Glaze, pharmaceutical (NF)
EFFICACY    Pharmaceutic aid (tablet coating)
DBLINKS     PubChem: 47206246
///
ENTRY       D04320                      Drug
NAME        Glemanserin (USAN/INN)
FORMULA     C20H25NO
EXACT_MASS  295.1936
MOL_WEIGHT  295.4186
EFFICACY    Antianxiety, Serotonin receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
DBLINKS     CAS: 107703-78-6
            PubChem: 47206247
            LigandBox: D04320
            NIKKAJI: J352.988F
ATOM        22
            1   C8x C     7.7700  -19.2500
            2   C8x C     7.7700  -20.6500
            3   C8x C     8.9824  -21.3500
            4   C8x C    10.1949  -20.6500
            5   C8y C    10.1949  -19.2500
            6   C8x C     8.9824  -18.5500
            7   C1x C    12.6197  -20.6500
            8   C1y C    12.6197  -19.2500
            9   C1c C    11.4073  -18.5500
            10  C1x C    13.8322  -21.3500
            11  N1y N    15.0446  -20.6500
            12  C1x C    15.0446  -19.2500
            13  C1x C    13.8322  -18.5500
            14  O1a O    11.4073  -17.1500
            15  C1b C    16.2611  -21.3523
            16  C1b C    17.4586  -20.6608
            17  C8y C    18.6449  -21.3457
            18  C8x C    18.6450  -22.7498
            19  C8x C    19.8575  -23.4497
            20  C8x C    21.0699  -22.7496
            21  C8x C    21.0698  -21.3455
            22  C8x C    19.8573  -20.6456
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       D04321                      Drug
NAME        Gleptoferron (USAN/INN)
EFFICACY    Hematinic (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 57680-55-4
            PubChem: 47206248
///
ENTRY       D04322                      Drug
NAME        Gliamilide (USAN/INN)
FORMULA     C23H33N5O5S
EXACT_MASS  491.2202
MOL_WEIGHT  491.6036
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 51876-98-3
            PubChem: 47206249
            LigandBox: D04322
            NIKKAJI: J244.404F
ATOM        34
            1   C1y C    27.0200  -14.4900
            2   C1x C    27.7200  -13.5100
            3   C1y C    25.8300  -15.1200
            4   C2x C    28.4900  -14.7000
            5   C1y C    27.7200  -15.5400
            6   C1x C    26.4600  -16.4500
            7   C2x C    29.1200  -15.9600
            8   C5a C    22.4000  -14.4200
            9   N1b N    21.2800  -15.1200
            10  N1b N    23.5200  -15.1200
            11  S4a S    20.0900  -14.4200
            12  C1b C    24.6400  -14.4200
            13  N1y N    18.9700  -15.1200
            14  O5a O    22.4000  -13.0900
            15  O3c O    19.1100  -13.4400
            16  O3c O    21.0700  -13.4400
            17  C1x C    18.9700  -16.5200
            18  C1x C    17.7800  -17.2200
            19  C1y C    16.5200  -16.5200
            20  C1x C    16.5200  -15.1200
            21  C1x C    17.7800  -14.4200
            22  C1b C    15.3300  -17.2200
            23  C1b C    14.1400  -16.5200
            24  N1b N    13.0200  -17.2200
            25  C5a C    11.7600  -16.5200
            26  C8y C    10.6400  -17.2200
            27  O5a O    11.7600  -15.1200
            28  C8y C    10.6400  -18.6200
            29  N5x N     9.3800  -19.3200
            30  C8x C     8.1900  -18.6200
            31  C8x C     8.1900  -17.2200
            32  C8x C     9.3800  -16.5200
            33  O2a O    11.8300  -19.3200
            34  C1a C    13.0200  -18.6200
BOND        37
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 2
            6     5   6 1
            7     5   7 1
            8     1   2 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14    3  12 1 #Up
            15    8  14 2
            16   11  15 2
            17   11  16 2
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   13  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   28  33 1
            37   33  34 1
///
ENTRY       D04323            Mixture   Drug
NAME        dl-Methylephedrine hydrochloride, noscapine and chlorpheniramine maleate;
            Sekiel (TN)
COMPONENT   dl-Methylephedrine hydrochloride [DR:D02109], Noscapine [DR:D01036], Chlorpheniramine maleate [DR:D00665]
REMARK      ATC code: R06AB54
EFFICACY    Antitussive
DBLINKS     PubChem: 17398051
///
ENTRY       D04324            Mixture   Drug
NAME        Noscapine hydrochloride, dl-methylephedrine hydrochloride and diphenhydramine hydrochloride;
            Sekiel (TN)
COMPONENT   Noscapine hydrochloridie [DR:D02172], dl-Methylephedrine hydrochloride [DR:D02109], Diphenhydramine hydrochloride [DR:D00669]
EFFICACY    Antitussive
DBLINKS     PubChem: 17398052
///
ENTRY       D04326            Crude     Drug
NAME        Senega syrup (JP18);
            Senega syrup (TN)
COMPONENT   Senegin II [CPD:C08978], (Senegin III [CPD:C17760] | Senegin IV [CPD:C17761]), (Methyl salicylate [CPD:C12305] | Fatty oil)
SOURCE      Polygala senega [TAX:174549]
REMARK      Therapeutic category: 2231
            ATC code: R05CA06
            Chemical structure group: DG01067
            Product (DG01067): D06747<JP> D04326<JP>
EFFICACY    Expectorant
COMMENT     Major component: Senegin [CPD:C08978]
INTERACTION  
DBLINKS     PubChem: 17398054
///
ENTRY       D04327                      Drug
NAME        Gloxazone (USAN/INN);
            Contrapar (TN)
FORMULA     C8H16N6OS2
EXACT_MASS  276.0827
MOL_WEIGHT  276.3822
EFFICACY    Anaplasmodastat (veterinary)
DBLINKS     CAS: 2507-91-7
            PubChem: 47206250
            LigandBox: D04327
            NIKKAJI: J9.511G
ATOM        17
            1   N1a N    16.1258  -16.6881
            2   C2c C    17.3409  -15.9866
            3   N1b N    18.5560  -16.6881
            4   N2b N    19.7710  -15.9866
            5   C2b C    20.9861  -16.6881
            6   C2c C    22.2012  -15.9866
            7   N2b N    23.4162  -16.6881
            8   N1b N    24.6312  -15.9866
            9   C2c C    25.8464  -16.6881
            10  N1a N    27.0614  -15.9866
            11  S0  S    17.3409  -14.5837
            12  C1c C    22.2012  -14.5838
            13  S0  S    25.8464  -18.0908
            14  O2a O    23.4371  -13.8700
            15  C1a C    21.0070  -13.8943
            16  C1b C    23.4368  -12.4791
            17  C1a C    24.6404  -11.7838
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    6  12 1
            12    9  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
///
ENTRY       D04328                      Drug
NAME        Gloximonam (USAN/INN)
FORMULA     C18H25N5O8S
EXACT_MASS  471.1424
MOL_WEIGHT  471.4848
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
EFFICACY    Antibacterial
COMMENT     beta-Lactam, monobactam
TARGET      penicillin binding protein
DBLINKS     CAS: 90850-05-8
            PubChem: 47206251
            LigandBox: D04328
ATOM        32
            1   C2c C    10.0100  -28.4200
            2   C5a C    11.2000  -29.1200
            3   C8y C     8.7500  -29.1200
            4   N1b N    12.3900  -28.4200
            5   O5a O    11.2000  -30.5200
            6   C1y C    13.5800  -29.1200
            7   N2b N    10.0100  -26.9500
            8   O2a O    11.2000  -26.2500
            9   C1a C    11.2000  -24.8500
            10  C8x C     7.6300  -28.2800
            11  S2x S     6.5100  -29.1200
            12  C8y C     6.9300  -30.4500
            13  N5x N     8.3300  -30.4500
            14  N1a N     6.0900  -31.5700
            15  C5x C    13.5800  -30.5200
            16  N1y N    14.9800  -30.5200
            17  C1y C    14.9800  -29.1200
            18  O5x O    12.6000  -31.5000
            19  C1a C    15.9600  -28.0700
            20  O2a O    16.1700  -31.2200
            21  C1b C    17.3600  -30.5200
            22  C7a C    18.6200  -31.2200
            23  O7a O    19.8100  -30.5200
            24  O6a O    18.6200  -32.6200
            25  C1b C    21.0281  -31.2101
            26  C7a C    22.2095  -30.5150
            27  O7a O    23.4149  -31.1980
            28  O6a O    22.1981  -29.1200
            29  C1d C    24.5861  -30.5091
            30  C1a C    25.7965  -31.1951
            31  C1a C    24.5748  -29.1200
            32  C1a C    25.7761  -29.8092
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     6   4 1 #Up
            6     1   7 2
            7     7   8 1
            8     8   9 1
            9     3  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13    3  13 1
            14   12  14 1
            15    6  15 1
            16   15  16 1
            17   16  17 1
            18    6  17 1
            19   15  18 2
            20   17  19 1 #Down
            21   16  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
///
ENTRY       D04329            Mixture   Drug
NAME        Foeniculated ammonia spirit (JP18);
            Foeniculated ammonia spirit (TN)
COMPONENT   Ammonia water [DR:D02916], Fennel oil [DR:D04154]
REMARK      ATC code: R05FB02
EFFICACY    Expectorant
DBLINKS     PubChem: 17398055
///
ENTRY       D04330                      Drug
NAME        Gluceptate sodium (USAN)
FORMULA     C7H13O8. Na
EXACT_MASS  248.0508
MOL_WEIGHT  248.1631
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Chemical structure group: DG02889
EFFICACY    Pharmaceutic aid
INTERACTION  
DBLINKS     CAS: 13007-85-7
            PubChem: 47206252
            LigandBox: D04330
            NIKKAJI: J8.076D
ATOM        16
            1   O1a O    10.5700  -13.5800
            2   C1b C    11.7824  -12.8800
            3   C1c C    12.9949  -13.5800
            4   C1c C    14.2073  -12.8800
            5   C1c C    15.4197  -13.5800
            6   C1c C    16.6322  -12.8800
            7   C1c C    17.8446  -13.5800
            8   C6a C    19.0570  -12.8800
            9   O6a O    20.2695  -13.5800 #-
            10  O1a O    12.9949  -14.9798
            11  O1a O    17.8446  -14.9800
            12  O1a O    15.4197  -14.9799
            13  O1a O    14.2073  -11.4800
            14  O1a O    16.6322  -11.4803
            15  O6a O    19.0570  -11.4801
            16  Z   Na   23.3100  -13.5100 #+
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     3  10 1 #Down
            10    7  11 1 #Down
            11    5  12 1 #Up
            12    4  13 1 #Up
            13    6  14 1 #Up
            14    8  15 2
///
ENTRY       D04331            Crude     Drug
NAME        Apricot kernel water (JP18);
            Apricot kernel water (TN)
COMPONENT   Mandelonitrile [CPD:C00561], Amygdalin [CPD:C08325], Emulsin, Oleic acid [CPD:C00712], Palmitic acid [CPD:C00249], Triglyceride [CPD:C00422], Glycolipid [CPD:C05005], Phospholipid [CPD:C00865]
SOURCE      Prunus armeniaca [TAX:36596]
REMARK      Therapeutic category: 2241 2249
            Product: D04331<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Rosaceae (rose family) Prunus armeniaca seed
            Major component: Amygdalin [CPD:C08325]
INTERACTION  
DBLINKS     PubChem: 17398056
///
ENTRY       D04332                      Drug
NAME        Gluconolactone (USP);
            D-Gluconolactone
FORMULA     C6H10O6
EXACT_MASS  178.0477
MOL_WEIGHT  178.14
REMARK      Same as: C00198
EFFICACY    Chelating agent
COMMENT     Component of Renacidin (TN)
DBLINKS     CAS: 90-80-2
            PubChem: 47206253
            ChEBI: 16217
            PDB-CCD: LGC
            LigandBox: D04332
            NIKKAJI: J1.174F
ATOM        12
            1   C1y C    35.8300  -15.6335
            2   C1y C    35.8493  -17.0371
            3   O7x O    37.0430  -14.9152
            4   C1b C    34.6151  -14.9528
            5   C1y C    37.0674  -17.7233
            6   O1a O    34.6560  -17.7510
            7   C7x C    38.2755  -15.6005
            8   C1y C    38.2804  -17.0050
            9   O1a O    37.0802  -19.1159
            10  O6a O    39.4451  -14.8339
            11  O1a O    39.4930  -17.6945
            12  O1a O    33.4264  -15.6603
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     7  10 2
            10    8  11 1 #Down
            11    7   8 1
            12    4  12 1
///
ENTRY       D04333            Crude     Drug
NAME        Plantago herb extract;
            Hustagin (TN)
COMPONENT   Aucubin [CPD:C09771], Plantamajoside [CPD:C10485], Acteoside [CPD:C10501], Hellicoside [CPD:C10466], Plantaginin [CPD:C17056], 6-Hydroxyluteolin-7-glucoside [CPD:C17763], beta-Sitosterol [CPD:C01753], Homoplantaginin [CPD:C17762], Ursolic acid [CPD:C08988]
SOURCE      Plantago asiatica [TAX:197796]
REMARK      Product (mixture): D08697<JP> D08698<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Plantaginaceae (plantain family) Plantain herb (flower season)
            Major component: Plantaginin [CPD:C17056]
DBLINKS     PubChem: 17398057
///
ENTRY       D04334                      Drug
NAME        Glucosamine (USAN/INN);
            D-Glucosamine
FORMULA     C6H13NO5
EXACT_MASS  179.0794
MOL_WEIGHT  179.1711
REMARK      Same as: C00329
            ATC code: M01AX05
            Chemical structure group: DG00760
EFFICACY    Dietary supplement
DBLINKS     CAS: 3416-24-8
            PubChem: 47206254
            ChEBI: 47977
            PDB-CCD: GCS PA1
            LigandBox: D04334
            NIKKAJI: J10.582A
ATOM        12
            1   C1y C    20.9195  -13.5285
            2   C1y C    20.9195  -14.9267
            3   O2x O    22.1254  -12.8237
            4   C1b C    19.7136  -12.8237
            5   C1y C    22.1254  -15.6316
            6   O1a O    19.7136  -15.6316
            7   C1y C    23.3430  -13.5285
            8   O1a O    18.6474  -13.7325
            9   C1y C    23.3430  -14.9267
            10  O1a O    22.1312  -17.0298
            11  O1a O    24.5546  -12.8237
            12  N1a N    24.5546  -15.6316
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       D04335            Crude     Drug
NAME        Cherry bark extract;
            Brocin (TN)
SOURCE      Prunus jamasakura [TAX:97325], Prunus verecunda [TAX:140663]
REMARK      Therapeutic category: 2241
            Product: D04335<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Component of Brocin codeine (TN)
INTERACTION  
DBLINKS     CAS: 8000-44-0
            PubChem: 17398058
///
ENTRY       D04336            Mixture   Drug
NAME        Cherry bark extract and codeine phosphate hydrate;
            Brocin codeine (TN)
COMPONENT   Cherry bark extract [DR:D04335], Codeine phosphate [DR:D02101]
REMARK      ATC code: R05FA01
EFFICACY    Antitussive, Expectorant
DBLINKS     PubChem: 17398059
///
ENTRY       D04337                      Drug
NAME        Glucose, liquid (JAN/NF);
            Liquid glucose;
            Glucose-40 (TN)
REMARK      Therapeutic category: 7290
            Product: D04337<JP>
EFFICACY    Diagnostic, Pharmaceutic aid (tablet binder, tablet coating)
DBLINKS     PubChem: 47206255
///
ENTRY       D04338            Mixture   Drug
NAME        Dihydrocodeine phosphate, ephedrine hydrochloride and ammmonium chloride;
            Sekicode (TN)
COMPONENT   Dihydrocodeine phosphate [DR:D01481], Ephedrine hydrochloride [DR:D01386], Ammonium chloride [DR:D01139]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2249
            Product: D04338<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Dihydrocodeine phosphate is metabolized by UGT2B7, UGT2B4 with some contribution from CYP3A4 and CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 17398060
///
ENTRY       D04339                      Drug
NAME        Potassium cresolsulphonate (JAN);
            Potassium cresolsulfonate
FORMULA     C7H7KO4S
EXACT_MASS  225.9702
MOL_WEIGHT  226.2914
REMARK      Product (mixture): D04340<JP>
EFFICACY    Bronchodilator, Expectorant
COMMENT     Component of Medicon (TN)
DBLINKS     PubChem: 17398061
///
ENTRY       D04340            Mixture   Drug
NAME        Dextromethorphan hydrobromide and potassium cresolsulfonate;
            Medicon (TN)
COMPONENT   Dextromethorphan hydrobromide [DR:D00848], Potassium cresolsulfonate [DR:D04339]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2249
            ATC code: R05FA02
            Product: D04340<JP>
EFFICACY    Antitussive, Expectorant
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17398062
///
ENTRY       D04341                      Drug
NAME        Glutamic acid (USAN);
            DL-Glutamic acid
FORMULA     C5H9NO4
EXACT_MASS  147.0532
MOL_WEIGHT  147.1293
REMARK      Same as: C00302
EFFICACY    Supplement (glutamic acid)
COMMENT     See L-Glutamic acid [DR:D00007]
DBLINKS     CAS: 617-65-2
            PubChem: 47206256
            ChEBI: 18237
            LigandBox: D04341
            NIKKAJI: J44.437E
ATOM        10
            1   C1c C    20.3372  -15.3608
            2   C1b C    21.5252  -14.6233
            3   C6a C    19.1023  -14.6994
            4   C1b C    22.7601  -15.2788
            5   O6a O    17.9434  -15.4954
            6   O6a O    19.1198  -13.3007
            7   C6a C    23.9482  -14.5414
            8   O6a O    25.1830  -15.2028
            9   O6a O    23.9714  -13.1426
            10  N1a N    20.3816  -16.7300
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9     1  10 1
///
ENTRY       D04342            Mixture   Drug
NAME        dl-Methylephedrine hydrochloride and diprophylline;
            Anysumer F (TN)
COMPONENT   dl-Methylephedrine hydrochloride [DR:D02109], Diprophylline [DR:D00691]
REMARK      Therapeutic category: 2259
            ATC code: R03DA51
            Product: D04342<JP>
EFFICACY    Antiasthmatic, Antitussive
INTERACTION  
DBLINKS     PubChem: 17398063
///
ENTRY       D04343            Mixture   Drug
NAME        dl-Isoprenaline hydrochloride and pronase;
            Isopal P (TN)
COMPONENT   dl-Isoprenaline hydrochloride [DR:D01390], Pronase [DR:D03457]
REMARK      ATC code: R03AK02
EFFICACY    Bronchodilator
DBLINKS     PubChem: 17398064
///
ENTRY       D04344            Mixture   Drug
NAME        Azulene sulfonate sodium and sodium bicarbonate;
            Hachiazule (TN)
COMPONENT   Sodium guaiazulene sulfonate [DR:D02706], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 2260
            Product: D04344<JP>
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 17398065
///
ENTRY       D04345                      Drug
NAME        Antibiotics-resistant lactic acid bacteriae;
            Antibiophilus (TN);
            Biofermin R (TN)
SOURCE      Enterococcus faecalis [TAX:1351], Enterococcus faecium [TAX:1352], Lactobacillus acidophilus [TAX:1579], Bifidobacterium [TAX:1678]
REMARK      Therapeutic category: 2316
            ATC code: A07FA01
            Chemical structure group: DG00101
            Product (DG00101): D04345<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 17398066
///
ENTRY       D04346                      Drug
NAME        Bifidobacterium;
            Lac B (TN)
REMARK      Therapeutic category: 2316
            Product: D04346<JP>
            Product (mixture): D08700<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 17398067
///
ENTRY       D04347                      Drug
NAME        Clostridium butyricum;
            Miya BM (TN)
REMARK      Therapeutic category: 2316
            Product: D04347<JP>
            Product (mixture): D08702<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 17398068
///
ENTRY       D04348                      Drug
NAME        Glycerol, iodinated (USAN);
            Organidin (TN)
FORMULA     C7H13IO2
EXACT_MASS  255.996
MOL_WEIGHT  256.0814
EFFICACY    Expectorant
DBLINKS     CAS: 5634-39-9
            PubChem: 47206257
            LigandBox: D04348
            NIKKAJI: J8.040C
ATOM        10
            1   O2x O    30.6157  -17.1822
            2   C1x C    32.0182  -17.1822
            3   C1y C    32.4516  -15.8483
            4   O2x O    31.3169  -15.0240
            5   C1y C    30.1823  -15.8483
            6   C1a C    34.8765  -15.8483
            7   C1b C    33.6640  -15.1483
            8   C1c C    28.9699  -15.1483
            9   C1a C    27.7574  -15.8483
            10  X   I    28.9697  -13.7200
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
///
ENTRY       D04349                      Drug
NAME        Lactomin (JAN);
            Lactobacillus acidophilus;
            Biolact (TN)
SOURCE      Enterococcus faecalis [TAX:1351], Enterococcus faecium [TAX:1352], Lactobacillus acidophilus [TAX:1579], Lactobacillus bulgaricus [TAX:1585]
REMARK      Therapeutic category: 2316
            Product: D04349<JP>
            Product (mixture): D08700<JP> D08701<JP> D08702<JP>
EFFICACY    Intestinal regulator
DBLINKS     CAS: 308084-36-8
            PubChem: 17398069
///
ENTRY       D04350                      Drug
NAME        Glyceryl behenate (NF)
FORMULA     C69H134O6
EXACT_MASS  1059.018
MOL_WEIGHT  1059.7987
EFFICACY    Pharmaceutic aid (tablet and capsule lubricant)
DBLINKS     CAS: 18641-57-1
            PubChem: 47206258
            LigandBox: D04350
            NIKKAJI: J108.544A
ATOM        75
            1   C1b C    26.2418  -16.3273
            2   C7a C    28.3038  -16.9830
            3   O7a O    29.4395  -16.3273
            4   C1b C    30.5752  -16.9830
            5   C1c C    31.7109  -16.3273
            6   C1b C    32.8466  -16.9830
            7   O7a O    33.9823  -16.3273
            8   C7a C    35.1181  -16.9830
            9   C1b C    36.3848  -16.3273
            10  O7a O    31.7109  -14.8759
            11  O6a O    28.3038  -18.2943
            12  O6a O    35.1181  -18.2944
            13  C1b C    37.4910  -16.9830
            14  C1a C    39.0200  -16.3273
            15  C1b C    25.1137  -16.9830
            16  C1a C    23.5193  -16.3273
            17  C7a C    30.5895  -14.2282
            18  C1b C    29.3540  -14.8658
            19  O6a O    30.5894  -12.9010
            20  C1b C    28.0255  -14.2196
            21  C1a C    26.5071  -14.8614
            22  C1b C    36.3848  -16.3273
            23  C1b C    37.4910  -16.9830
            24  C1b C    36.3848  -16.3273
            25  C1b C    37.4910  -16.9830
            26  C1b C    36.3848  -16.3273
            27  C1b C    37.4910  -16.9830
            28  C1b C    36.3848  -16.3273
            29  C1b C    37.4910  -16.9830
            30  C1b C    36.3848  -16.3273
            31  C1b C    37.4910  -16.9830
            32  C1b C    36.3848  -16.3273
            33  C1b C    37.4910  -16.9830
            34  C1b C    36.3848  -16.3273
            35  C1b C    37.4910  -16.9830
            36  C1b C    36.3848  -16.3273
            37  C1b C    37.4910  -16.9830
            38  C1b C    36.3848  -16.3273
            39  C1b C    37.4910  -16.9830
            40  C1b C    29.3540  -14.8658
            41  C1b C    28.0255  -14.2196
            42  C1b C    29.3540  -14.8658
            43  C1b C    28.0255  -14.2196
            44  C1b C    29.3540  -14.8658
            45  C1b C    28.0255  -14.2196
            46  C1b C    29.3540  -14.8658
            47  C1b C    28.0255  -14.2196
            48  C1b C    29.3540  -14.8658
            49  C1b C    28.0255  -14.2196
            50  C1b C    29.3540  -14.8658
            51  C1b C    28.0255  -14.2196
            52  C1b C    29.3540  -14.8658
            53  C1b C    28.0255  -14.2196
            54  C1b C    29.3540  -14.8658
            55  C1b C    28.0255  -14.2196
            56  C1b C    29.3540  -14.8658
            57  C1b C    28.0255  -14.2196
            58  C1b C    26.2418  -16.3273
            59  C1b C    25.1137  -16.9830
            60  C1b C    26.2418  -16.3273
            61  C1b C    25.1137  -16.9830
            62  C1b C    26.2418  -16.3273
            63  C1b C    25.1137  -16.9830
            64  C1b C    26.2418  -16.3273
            65  C1b C    25.1137  -16.9830
            66  C1b C    26.2418  -16.3273
            67  C1b C    25.1137  -16.9830
            68  C1b C    26.2418  -16.3273
            69  C1b C    25.1137  -16.9830
            70  C1b C    26.2418  -16.3273
            71  C1b C    25.1137  -16.9830
            72  C1b C    26.2418  -16.3273
            73  C1b C    25.1137  -16.9830
            74  C1b C    26.2418  -16.3273
            75  C1b C    25.1137  -16.9830
BOND        74
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     5  10 1
            8     2  11 2
            9     8  12 2
            10   10  17 1
            11   17  19 2
            12    8   9 1
            13    9  13 1
            14   13  22 1
            15   22  23 1
            16   23  24 1
            17   24  25 1
            18   25  26 1
            19   26  27 1
            20   27  28 1
            21   28  29 1
            22   29  30 1
            23   30  31 1
            24   31  32 1
            25   32  33 1
            26   33  34 1
            27   34  35 1
            28   35  36 1
            29   36  37 1
            30   37  38 1
            31   38  39 1
            32   39  14 1
            33   20  21 1
            34   18  20 1
            35   18  41 1
            36   40  41 1
            37   40  43 1
            38   42  43 1
            39   42  45 1
            40   44  45 1
            41   44  47 1
            42   46  47 1
            43   46  49 1
            44   48  49 1
            45   48  51 1
            46   50  51 1
            47   50  53 1
            48   52  53 1
            49   52  55 1
            50   54  55 1
            51   54  57 1
            52   56  57 1
            53   56  17 1
            54    1   2 1
            55    1  15 1
            56   15  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   63  64 1
            63   64  65 1
            64   65  66 1
            65   66  67 1
            66   67  68 1
            67   68  69 1
            68   69  70 1
            69   70  71 1
            70   71  72 1
            71   72  73 1
            72   73  74 1
            73   74  75 1
            74   75  16 1
BRACKET     1    36.1900  -17.9200   36.1900  -15.9600
            1    37.7300  -15.9600   37.7300  -17.9200
            1  10
  ORIGINAL  1    9  13
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39
            2    27.7900  -15.5400   27.7900  -13.8600
            2    29.4700  -13.8600   29.4700  -15.5400
            2  10
  ORIGINAL  2   18  20
  REPEAT    2   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            2   56  57
            3    24.8500  -17.7800   24.8500  -16.0300
            3    26.3900  -16.0300   26.3900  -17.7800
            3  10
  ORIGINAL  3    1  15
  REPEAT    3   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            3   74  75
///
ENTRY       D04351                      Drug
NAME        Lactobacillus casei;
            Biolactis (TN)
EFFICACY    Intestinal regulator
DBLINKS     CAS: 68333-14-2
            PubChem: 17398070
///
ENTRY       D04352                      Drug
NAME        Spore forming lactic acid bacteria;
            Lacbon (TN)
REMARK      ATC code: A07FA01
            Chemical structure group: DG00101
            Product (DG00101): D04345<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 17398071
///
ENTRY       D04353                      Drug
NAME        Glycol distearate (USAN)
FORMULA     C38H74O4
EXACT_MASS  594.5587
MOL_WEIGHT  594.9918
EFFICACY    Pharmaceutic aid (thickening)
DBLINKS     CAS: 627-83-8
            PubChem: 47206259
            ChEBI: 177103
            LigandBox: D04353
            NIKKAJI: J6.872A
ATOM        42
            1   C1b C    23.6124  -13.6500
            2   C7a C    24.8249  -12.9500
            3   O7a O    26.0373  -13.6500
            4   C1b C    27.2497  -12.9500
            5   C1b C    28.4622  -13.6500
            6   O7a O    29.6746  -12.9500
            7   C7a C    30.8870  -13.6500
            8   O6a O    24.8249  -11.5502
            9   C1b C    32.0866  -12.9573
            10  O6a O    30.8871  -15.0499
            11  C1b C    22.3776  -12.9500
            12  C1b C    21.1651  -13.6500
            13  C1b C    19.9527  -12.9500
            14  C1b C    18.7403  -13.6500
            15  C1b C    17.5278  -12.9500
            16  C1b C    16.3154  -13.6500
            17  C1b C    15.1030  -12.9500
            18  C1b C    13.8905  -13.6500
            19  C1b C    12.6781  -12.9500
            20  C1b C    11.4656  -13.6500
            21  C1b C    10.2532  -12.9500
            22  C1b C     9.0408  -13.6500
            23  C1b C     7.8283  -12.9500
            24  C1b C     6.6159  -13.6500
            25  C1b C     5.4035  -12.9500
            26  C1a C     4.1910  -13.6500
            27  C1b C    33.2724  -13.6500
            28  C1b C    34.4849  -12.9500
            29  C1b C    35.6973  -13.6500
            30  C1b C    36.9097  -12.9500
            31  C1b C    38.1222  -13.6500
            32  C1b C    39.3346  -12.9500
            33  C1b C    40.5470  -13.6500
            34  C1b C    41.7595  -12.9500
            35  C1b C    42.9719  -13.6500
            36  C1b C    44.1844  -12.9500
            37  C1b C    45.3968  -13.6500
            38  C1b C    46.6092  -12.9500
            39  C1b C    47.8217  -13.6500
            40  C1b C    49.0341  -12.9500
            41  C1b C    50.2465  -13.6500
            42  C1a C    51.4590  -12.9500
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     7   9 1
            9     7  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    9  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
///
ENTRY       D04354                      Drug
NAME        Glyhexamide (USAN/INN);
            Subose (TN)
FORMULA     C16H22N2O3S
EXACT_MASS  322.1351
MOL_WEIGHT  322.4225
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     CAS: 451-71-8
            PubChem: 47206260
            LigandBox: D04354
            NIKKAJI: J5.752E
ATOM        22
            1   C8y C    26.8800  -17.4300
            2   C8y C    26.8800  -16.0300
            3   C8x C    28.1400  -15.3300
            4   C8y C    29.3300  -16.0300
            5   C8x C    29.3300  -17.4300
            6   C8x C    28.1400  -18.1300
            7   C1x C    25.5500  -17.8500
            8   C1x C    24.7800  -16.7300
            9   C1x C    25.5500  -15.5400
            10  S4a S    30.5900  -15.2600
            11  N1b N    31.7800  -15.9600
            12  O3c O    29.6100  -14.2800
            13  O3c O    31.5700  -14.2800
            14  C5a C    32.9700  -15.3300
            15  N1b N    34.1600  -15.9600
            16  C1y C    35.3500  -15.3300
            17  O5a O    32.9700  -13.9300
            18  C1x C    35.3500  -13.9300
            19  C1x C    36.5400  -13.1600
            20  C1x C    37.8000  -13.9300
            21  C1x C    37.8000  -15.3300
            22  C1x C    36.5400  -16.0300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    4  10 1
            12   10  11 1
            13   10  12 2
            14   10  13 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   16  22 1
///
ENTRY       D04355                      Drug
NAME        Glyoctamide (USAN/INN)
FORMULA     C16H24N2O3S
EXACT_MASS  324.1508
MOL_WEIGHT  324.4384
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     CAS: 1038-59-1
            PubChem: 47206261
            LigandBox: D04355
            NIKKAJI: J9.480C
ATOM        22
            1   C1x C    35.4900  -16.5900
            2   C1x C    36.8900  -16.5900
            3   C1x C    37.8700  -15.6100
            4   C1x C    37.8700  -14.2100
            5   C1x C    36.8900  -13.2300
            6   C1x C    35.4900  -13.2300
            7   C1x C    34.5100  -14.2100
            8   C1y C    34.5100  -15.6100
            9   O5a O    32.0851  -14.2100
            10  C5a C    32.0851  -15.6100
            11  N1b N    33.2976  -16.3100
            12  S4a S    29.6603  -15.6100
            13  N1b N    30.8727  -16.3100
            14  C8y C    28.4478  -16.3100
            15  O3c O    30.6502  -14.6201
            16  O3c O    28.6703  -14.6201
            17  C8x C    27.2147  -15.5978
            18  C8x C    26.0021  -16.2976
            19  C8y C    26.0019  -17.6976
            20  C8x C    27.2350  -18.4098
            21  C8x C    28.4476  -17.7100
            22  C1a C    24.7601  -18.4144
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     9  10 2
            10   10  11 1
            11    8  11 1
            12   12  13 1
            13   10  13 1
            14   12  14 1
            15   12  15 2
            16   12  16 2
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
            23   19  22 1
///
ENTRY       D04356                      Drug
NAME        Glyparamide (USAN)
FORMULA     C15H16ClN3O3S
EXACT_MASS  353.0601
MOL_WEIGHT  353.8238
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     CAS: 5581-42-0
            PubChem: 47206262
            LigandBox: D04356
            NIKKAJI: J9.554K
ATOM        23
            1   C8x C    36.1200  -15.9600
            2   C8y C    36.1200  -14.5600
            3   C8x C    34.9300  -13.8600
            4   C8x C    33.7400  -14.5600
            5   C8y C    33.7400  -15.9600
            6   C8x C    34.9300  -16.6600
            7   N1b N    32.4800  -16.7300
            8   N1c N    37.3800  -13.8600
            9   C5a C    31.2900  -16.0300
            10  N1b N    30.1000  -16.6600
            11  O5a O    31.2900  -14.5600
            12  C1a C    38.5700  -14.5600
            13  C1a C    37.3800  -12.4600
            14  S4a S    28.9100  -15.9600
            15  C8y C    27.7200  -16.6600
            16  C8x C    26.5300  -15.9600
            17  C8x C    25.2700  -16.6600
            18  C8y C    25.2700  -18.1300
            19  C8x C    26.4600  -18.7600
            20  C8x C    27.7200  -18.0600
            21  O3c O    29.8900  -14.9800
            22  O3c O    27.8600  -14.9800
            23  X   Cl   24.0800  -18.8300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1
            13    8  13 1
            14   10  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   14  21 2
            23   14  22 2
            24   18  23 1
///
ENTRY       D04357                      Drug
NAME        Gold Au 198 (USAN);
            Aurcoloid-198 (TN)
FORMULA     Au
EXACT_MASS  197.9682
MOL_WEIGHT  196.9666
REMARK      ATC code: V10AX06
EFFICACY    Antineoplastic, Diagnostic aid (liver imaging), Radioactive agent
DBLINKS     CAS: 10043-49-9
            PubChem: 47206263
ATOM        1
            1   Z   Au   14.1400  -16.4500
BOND        0
///
ENTRY       D04358                      Drug
NAME        Golimumab (USAN/INN);
            Golimumab (genetical recombination) (JAN);
            Simponi (TN)
FORMULA     C6530H10068N1752O2026S44
EXACT_MASS  146852.6362
MOL_WEIGHT  146943.1937
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AB06
            Product: D04358<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Anti-TNF-alpha antibody
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Psoriatic arthritis [DS:H01507]
            Ankylosing spondylitis [DS:H01674]
            Ulcerative colitis [DS:H01466]
COMMENT     Monoclonal antibody
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 476181-74-5
            PubChem: 47206264
///
ENTRY       D04360            Crude     Drug
NAME        Geranium herb (JP18);
            Powdered geranium herb (JP18);
            Geranium (TN)
COMPONENT   Geraniin [CPD:C10230], Quercetin [CPD:C00389], Kaemferitrin [CPD:C16981], Tannin, Kaempferol [CPD:C05903], Gallate [CPD:C01424], Succinate [CPD:C00042], Protocatechuic acid [CPD:C00230], Pyrogallol [CPD:C01108], Ellagic acid [CPD:C10788], Kaempferol monorhamnoside, Brevifolin, Undecaacetate corilagin, Nonamethyl corilagin
SOURCE      Geranium thunbergii [TAX:345239]
REMARK      Therapeutic category: 5100
            Product: D04360<JP>
            Product (mixture): D04362<JP>
EFFICACY    Antidiarrheal, Intestinal regulator
COMMENT     Geraniaceae (geranium family) Geranium thunbergii aerial part
            Major component: Geraniin [CPD:C10230]
DBLINKS     PubChem: 17398072
///
ENTRY       D04361                      Drug
NAME        Gonadorelin acetate (USP);
            Luteinizing (TN)
FORMULA     C55H75N17O12. (C2H4O2)x. yH2O
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: H01CA01 V04CM01
            Chemical structure group: DG00499
            Product (DG00499): D03267<JP>
EFFICACY    Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 52699-48-6
            PubChem: 47206266
            LigandBox: D04361
            NIKKAJI: J2.200.262G
ATOM        89
            1   O6a O     6.5309  -23.2639
            2   C6a C     7.7376  -22.5671
            3   C1a C     8.9443  -23.2639
            4   O6a O     7.7376  -21.1738
            5   O0  O    15.1247  -23.4009
            6   C8y C    16.4462  -14.0675
            7   C8y C    16.0262  -15.3972
            8   C8y C    17.8459  -14.0675
            9   C8x C    15.7463  -12.8078
            10  C1b C    14.8365  -16.0271
            11  C8x C    17.1460  -16.1671
            12  N4x N    18.2658  -15.3972
            13  C8x C    18.5457  -12.8777
            14  C8x C    16.4462  -11.6180
            15  C1c C    14.8365  -17.4268
            16  C8x C    17.8459  -11.6180
            17  N1b N    13.6467  -18.1267
            18  C5a C    16.0262  -18.1267
            19  C5a C    12.4570  -17.4268
            20  N1b N    17.2160  -17.4268
            21  O5a O    16.0262  -19.5264
            22  C1c C    11.2672  -18.1267
            23  O5a O    12.4570  -16.0271
            24  C1c C    18.4058  -18.1267
            25  C1b C    11.2672  -19.5264
            26  N1b N    10.0075  -17.4268
            27  C5a C    19.5955  -17.4268
            28  C1b C    18.4058  -19.5264
            29  C8y C    12.4570  -20.2263
            30  C5a C     8.8177  -18.1267
            31  N1b N    20.7853  -18.1267
            32  O5a O    19.5955  -16.0271
            33  O1a O    19.5955  -20.1563
            34  C8x C    13.7167  -19.7364
            35  N4x N    12.4570  -21.6260
            36  C1y C     7.6279  -17.4268
            37  O5a O     8.8177  -19.5264
            38  C1c C    21.9751  -17.4268
            39  N5x N    14.6265  -20.8562
            40  C8x C    13.7867  -21.9759
            41  N1x N     7.6279  -16.0971
            42  C1x C     6.3682  -17.8468
            43  C1b C    21.9751  -16.0271
            44  C5a C    23.1648  -18.1267
            45  C5x C     6.3682  -15.6772
            46  C1x C     5.5283  -16.7970
            47  C8y C    23.1648  -15.3273
            48  N1b N    24.3546  -17.4268
            49  O5a O    23.1648  -19.4564
            50  O5x O     5.8783  -14.3475
            51  C8x C    24.3546  -16.0271
            52  C8x C    23.1648  -13.9275
            53  C1b C    25.6143  -18.1267
            54  C8x C    25.6143  -15.3273
            55  C8x C    24.3546  -13.2277
            56  C5a C    26.8042  -17.4268
            57  C8x C    25.6143  -13.9275
            58  N1b N    27.9940  -18.0567
            59  O5a O    26.8042  -16.0271
            60  C1c C    29.1837  -17.4268
            61  C5a C    30.3735  -18.0567
            62  C1b C    29.1837  -16.0271
            63  N1b N    31.5632  -17.3569
            64  O5a O    30.3735  -19.4564
            65  C1c C    30.3735  -15.3273
            66  C1c C    32.7530  -18.0567
            67  C1a C    30.3735  -13.9275
            68  C1a C    31.5632  -16.0271
            69  C5a C    33.9428  -17.3569
            70  C1b C    32.7530  -19.4564
            71  N1y N    35.0625  -18.0567
            72  O5a O    33.9428  -16.0271
            73  C1b C    31.5632  -20.1563
            74  C1y C    36.4623  -18.0567
            75  C1x C    34.7126  -19.3864
            76  C1b C    31.5632  -21.5560
            77  C1x C    36.9522  -19.3165
            78  C5a C    37.6520  -17.3569
            79  C1x C    35.8324  -20.1563
            80  N1b N    30.3735  -22.1859
            81  N1b N    38.8418  -18.0567
            82  O5a O    37.6520  -15.9571
            83  C2c C    29.1837  -21.5560
            84  N1a N    29.1837  -20.1563
            85  N2a N    27.9240  -22.1859
            86  C1b C    40.0618  -17.3589
            87  C5a C    41.2555  -18.0547
            88  N1a N    42.4492  -17.3719
            89  O5a O    41.2499  -19.4599
BOND        92
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     6   7 1
            5     6   8 2
            6     6   9 1
            7     7  10 1
            8     7  11 2
            9     8  12 1
            10    8  13 1
            11    9  14 2
            12   15  10 1 #Up
            13   13  16 2
            14   15  17 1
            15   15  18 1
            16   17  19 1
            17   18  20 1
            18   18  21 2
            19   19  22 1
            20   19  23 2
            21   20  24 1
            22   22  25 1 #Down
            23   22  26 1
            24   24  27 1
            25   24  28 1 #Down
            26   25  29 1
            27   26  30 1
            28   27  31 1
            29   27  32 2
            30   28  33 1
            31   29  34 2
            32   29  35 1
            33   36  30 1 #Down
            34   30  37 2
            35   31  38 1
            36   34  39 1
            37   35  40 1
            38   36  41 1
            39   36  42 1
            40   38  43 1 #Up
            41   38  44 1
            42   41  45 1
            43   42  46 1
            44   43  47 1
            45   44  48 1
            46   44  49 2
            47   45  50 2
            48   47  51 2
            49   47  52 1
            50   48  53 1
            51   51  54 1
            52   52  55 2
            53   53  56 1
            54   54  57 2
            55   56  58 1
            56   56  59 2
            57   58  60 1
            58   60  61 1
            59   60  62 1 #Up
            60   61  63 1
            61   61  64 2
            62   62  65 1
            63   63  66 1
            64   65  67 1
            65   65  68 1
            66   66  69 1
            67   66  70 1 #Down
            68   69  71 1
            69   69  72 2
            70   70  73 1
            71   71  74 1
            72   71  75 1
            73   73  76 1
            74   74  77 1
            75   74  78 1 #Down
            76   75  79 1
            77   76  80 1
            78   78  81 1
            79   78  82 2
            80   80  83 1
            81   83  84 1
            82   83  85 2
            83   11  12 1
            84   14  16 1
            85   39  40 2
            86   45  46 1
            87   55  57 1
            88   77  79 1
            89   81  86 1
            90   86  87 1
            91   87  88 1
            92   87  89 2
BRACKET     1     5.0400  -24.1500    5.0400  -20.4400
            1    10.6400  -20.4400   10.6400  -24.1500
            1  x
  ORIGINAL  1    1   2   3   4
  REPEAT    1 
            2    13.0900  -24.1500   13.0900  -22.5400
            2    15.7500  -22.5400   15.7500  -24.1500
            2  y
  ORIGINAL  2    5
  REPEAT    2 
///
ENTRY       D04362            Mixture   Drug
NAME        Berberine chloride and geranium herb extract;
            Phelloberin A (TN)
COMPONENT   Berberine chloride [DR:D01250], Geranium herb extract [DR:D04360]
REMARK      Therapeutic category: 2319
            Product: D04362<JP>
EFFICACY    Antidiarrheal
DBLINKS     PubChem: 17398073
///
ENTRY       D04363            Mixture   Drug
NAME        Azulene sulfonate sodium and L-glutamine;
            Marzulene-S (TN)
COMPONENT   Azulene sulfonate sodium [DR:D02706], L-Glutamine [DR:D00015]
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329
            Product: D04363<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     PubChem: 17398074
///
ENTRY       D04364            Mixture   Drug
NAME        Dicyclomine hydrochloride, aluminium hydroxide, dried and magnesium oxide;
            Kolantyl (TN)
COMPONENT   Dicyclomine hydrochloride [DR:D00717], Aluminum hydroxide, dried [DR:D02416], Magnesium oxide [DR:D01167]
REMARK      Therapeutic category: 2329
            Product: D04364<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     PubChem: 17398075
///
ENTRY       D04365            Crude     Drug
NAME        Glycyrrhiza (JP18);
            Powdered glycyrrhiza (JP18);
            Prepared glycyrrhiza (JP18);
            Licorice (NF);
            Liquorice;
            Glycyrrhizae radix;
            Glycyrrhizae radix praeparata;
            Glycyrrhiza (TN)
COMPONENT   Glycyrrhizin [CPD:C02284], Glabric acid [CPD:C17764], Liquiritin [CPD:C16989], Liquiritigenin [CPD:C09762], Isoliquiritin [CPD:C16978], Isoliquiritigenin [CPD:C08650], Licoricidin [CPD:C16986], Glycyrol [CPD:C16968], Formononetin [CPD:C00858], Licoricone [CPD:C17765], Polyamine [CPD:C06702], 23-Hydroxyglycyrrhetic acid, 24-Hydroxyglycyrrhetic acid, Glycyrrhetinate [CPD:C02283], Glycyrretol, Liquiritic acid, Glabrolide, Deoxyglabrolide, Isoglabrolide, 21-alpha-Hydroxyisoglabrolide, Liquiridioic acid, Liquoric acid, Neoliquiritin, Rhamnoliquiritin, Neoisoliquiritin, Licuraside, Rhamnoisoliquiritin
SOURCE      Glycyrrhiza uralensis [TAX:74613], Glycyrrhiza glabra [TAX:49827]
REMARK      Therapeutic category: 5100
            Product: D04365<JP>
            Product (mixture): D08708<JP> D08710<JP>
EFFICACY    Antitussive, Anti-ulcerative, Expectorant
COMMENT     Fabaceae (pea family) Glycyrrhiza root and stolon
            Major component: Glycyrrhizin [CPD:C02284]
INTERACTION  
DBLINKS     PubChem: 17398076
///
ENTRY       D04366            Mixture   Drug
NAME        Pipethanate hydrochloride, magnesium aluminometasilicate and liqourice extract;
            Geschwur (TN)
COMPONENT   Pipethanate hydrochloride [DR:D01521], Magunesium aluminometasilicate [DR:D03242], Crude glycyrrhiza extract [DR:D06811]
EFFICACY    Anti-ulcerative
DBLINKS     PubChem: 17398077
///
ENTRY       D04368                      Drug
NAME        Goxalapladib (USAN)
FORMULA     C40H39F5N4O3
EXACT_MASS  718.2942
MOL_WEIGHT  718.7547
EFFICACY    Anti-atherosclerotic, Lipoprotein-associated phospholipase A2 (LP-PLA2) inhibitor
COMMENT     Treatment of atherosclerosis
TARGET      PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
DBLINKS     CAS: 412950-27-7
            PubChem: 47206268
            LigandBox: D04368
ATOM        52
            1   C8y C    27.2805  -22.3842
            2   C8x C    27.2805  -23.7885
            3   C8y C    28.4967  -24.4907
            4   C8y C    29.7129  -23.7885
            5   C8y C    29.7129  -22.3842
            6   N4y N    28.4967  -21.6820
            7   O5x O    28.4967  -25.8948
            8   C1b C    28.4967  -20.2779
            9   C5a C    29.6960  -19.5854
            10  N1c N    29.6962  -18.1715
            11  C1b C    30.8912  -17.4815
            12  O5a O    30.8868  -20.2730
            13  C1y C    28.4588  -17.4568
            14  C8y C    32.0797  -18.1677
            15  C8x C    32.0798  -19.5753
            16  C8x C    33.2959  -20.2774
            17  C8y C    34.5122  -19.5752
            18  C8x C    34.5121  -18.1676
            19  C8x C    33.2958  -17.4655
            20  C8y C    35.7290  -20.2777
            21  C8x C    35.7291  -21.6818
            22  C8x C    36.9451  -22.3840
            23  C8y C    38.1613  -21.6818
            24  C8x C    38.1613  -20.2777
            25  C8x C    36.9451  -19.5755
            26  C1d C    39.3797  -22.3852
            27  X   F    40.5797  -21.6922
            28  X   F    39.3798  -23.7883
            29  X   F    40.5790  -23.0775
            30  C1b C    26.0643  -21.6820
            31  C1b C    24.8651  -22.3746
            32  C8y C    23.6741  -21.6870
            33  C8x C    23.6740  -20.2779
            34  C8x C    22.4578  -19.5758
            35  C8x C    21.2416  -20.2782
            36  C8y C    21.2418  -21.6873
            37  C8y C    22.4581  -22.3893
            38  C1x C    28.4586  -16.0248
            39  C1x C    27.2466  -15.3253
            40  N1y N    26.0347  -16.0252
            41  C1x C    26.0350  -17.4572
            42  C1x C    27.2470  -18.1567
            43  C1b C    24.8203  -15.3242
            44  C1b C    23.6249  -16.0149
            45  O2a O    22.4381  -15.3300
            46  C1a C    21.2475  -16.0178
            47  C8x C    30.9248  -24.4882
            48  C8x C    32.1367  -23.7885
            49  C8x C    32.1367  -22.3842
            50  N5x N    30.9248  -21.6845
            51  X   F    22.4582  -23.7912
            52  X   F    20.0522  -22.3746
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   10  13 1
            14   11  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32    1  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   13  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   13  42 1
            47   40  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51    4  47 1
            52   47  48 2
            53   48  49 1
            54   49  50 2
            55    5  50 1
            56   37  51 1
            57   36  52 1
///
ENTRY       D04369                      Drug
NAME        Gramicidin (JAN/USP/INN)
SOURCE      Brevibacillus brevis [TAX:1393]
REMARK      ATC code: R02AB30
            Chemical structure group: DG01043
            Product (mixture): D12135<US>
EFFICACY    Antibacterial
DBLINKS     CAS: 1405-97-6
            PubChem: 47206269
///
ENTRY       D04370                      Drug
NAME        Granisetron (JAN/USAN/INN);
            Sancuso (TN)
FORMULA     C18H24N4O
EXACT_MASS  312.195
MOL_WEIGHT  312.4094
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07023
            ATC code: A04AA02
            Chemical structure group: DG00061
            Product (DG00061): D04370<US> D00677<JP/US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3B [HSA:9177] [KO:K04819]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A1 [HSA:1543]
INTERACTION  
DBLINKS     CAS: 109889-09-0
            PubChem: 47206270
            ChEBI: 5537
            LigandBox: D04370
            NIKKAJI: J258.427A
ATOM        23
            1   C1x C    19.3438  -16.4308
            2   C1x C    19.4619  -15.4691
            3   C1y C    20.5155  -16.1496
            4   C1y C    20.8436  -14.9779
            5   N1y N    19.5782  -13.6656
            6   C1x C    22.3902  -16.1496
            7   C1x C    22.1090  -14.9779
            8   C1y C    23.4213  -16.7120
            9   N1b N    24.4993  -17.6025
            10  C5a C    25.7179  -17.6025
            11  C8y C    26.3272  -16.5245
            12  O5a O    26.3272  -18.7273
            13  C1a C    18.8291  -12.4814
            14  C1x C    18.2878  -14.9430
            15  C8y C    27.7272  -16.5245
            16  C8y C    28.1598  -15.1930
            17  N4y N    27.0272  -14.3701
            18  N5x N    25.8946  -15.1930
            19  C8x C    28.6640  -17.5649
            20  C8x C    30.0334  -17.2738
            21  C8x C    30.4660  -15.9423
            22  C8x C    29.5292  -14.9019
            23  C1a C    27.0273  -12.9500
BOND        26
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11    4   5 1
            12    7   8 1
            13    5  13 1
            14    2  14 1
            15    1  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  18 2
            21   15  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   16  22 2
            26   17  23 1
///
ENTRY       D04371                      Drug
NAME        Soap, green (USP);
            Green soap
EFFICACY    Detergent
DBLINKS     PubChem: 47206271
///
ENTRY       D04372                      Drug
NAME        Deproteinized serum;
            Solcoseryl (TN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Therapeutic category: 2329 2529 2699 4199
            Product: D04372<JP>
EFFICACY    Granulation enhancer
COMMENT     an extract from hemolysed blood of young cattle
INTERACTION  
DBLINKS     CAS: 68070-90-6
            PubChem: 17398078
///
ENTRY       D04373                      Drug
NAME        Guaiapate (USAN/INN);
            Klamar (TN)
FORMULA     C18H29NO4
EXACT_MASS  323.2097
MOL_WEIGHT  323.4272
EFFICACY    Antitussive
DBLINKS     CAS: 852-42-6
            PubChem: 47206272
            LigandBox: D04373
            NIKKAJI: J7.144G
ATOM        23
            1   C8x C    17.2200  -28.3500
            2   C8x C    17.2200  -29.7500
            3   C8x C    18.4324  -30.4500
            4   C8x C    19.6449  -29.7500
            5   C8y C    19.6449  -28.3500
            6   C8y C    18.4324  -27.6500
            7   O2a O    18.4324  -26.2502
            8   C1a C    17.2032  -25.5403
            9   O2a O    20.8760  -27.6390
            10  C1b C    22.0812  -28.3347
            11  C1b C    23.2635  -27.6519
            12  O2a O    24.4575  -28.3412
            13  C1b C    25.6454  -27.6552
            14  C1b C    26.8365  -28.3429
            15  O2a O    28.0259  -27.6561
            16  C1b C    29.2162  -28.3434
            17  C1b C    30.4061  -27.6563
            18  N1y N    31.5962  -28.3435
            19  C1x C    31.5963  -29.7498
            20  C1x C    32.8087  -30.4497
            21  C1x C    34.0211  -29.7496
            22  C1x C    34.0211  -28.3433
            23  C1x C    32.8086  -27.6434
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
///
ENTRY       D04374            Mixture   Drug
NAME        Guaithylline (USAN);
            Guaifylline (INN)
FORMULA     C10H14O4. C7H8N4O2
EXACT_MASS  378.1539
MOL_WEIGHT  378.3798
COMPONENT   Guaifenesin [DR:D00337], Theophylline [DR:D00371]
EFFICACY    Bronchodilator, Expectorant
COMMENT     Xanthine derivative
DBLINKS     CAS: 5634-38-8
            PubChem: 47206273
            LigandBox: D04374
            NIKKAJI: J244.723A
ATOM        27
            1   C8y C    23.5200  -15.4700
            2   C8y C    23.5200  -16.8700
            3   C8y C    24.7800  -14.7700
            4   N4x N    22.2600  -15.0500
            5   N4y N    24.7800  -17.5700
            6   N5x N    22.2600  -17.2900
            7   N4y N    25.9700  -15.4700
            8   O5x O    24.7800  -13.3700
            9   C8x C    21.4200  -16.1700
            10  C8y C    25.9700  -16.8000
            11  C1a C    24.7800  -18.9700
            12  C1a C    27.2300  -14.8400
            13  O5x O    27.2300  -17.5000
            14  C8y C    12.4600  -16.4500
            15  C8y C    11.2700  -15.7500
            16  O2a O    13.6500  -15.7500
            17  C8x C    12.4600  -17.8500
            18  C8x C    10.0100  -16.4500
            19  O2a O    11.2700  -14.3500
            20  C1b C    14.8400  -16.4500
            21  C8x C    11.2700  -18.5500
            22  C8x C    10.0100  -17.8500
            23  C1a C    10.0100  -13.6500
            24  C1c C    16.1000  -15.7500
            25  C1b C    17.2900  -16.4500
            26  O1a O    16.1000  -14.3500
            27  O1a O    18.4800  -15.7500
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15   14  15 2
            16   14  16 1
            17   14  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   17  21 2
            22   18  22 2
            23   19  23 1
            24   20  24 1
            25   24  25 1
            26   24  26 1
            27   25  27 1
            28   21  22 1
///
ENTRY       D04375                      Drug
NAME        Guanabenz (USAN/INN)
FORMULA     C8H8Cl2N4
EXACT_MASS  230.0126
MOL_WEIGHT  231.0819
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG03231  Antihypertensive
REMARK      Same as: C07034
            Chemical structure group: DG01230
            Product (DG01230): D00605<JP>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
COMMENT     Guanidine derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 5051-62-7
            PubChem: 47206274
            ChEBI: 5553
            LigandBox: D04375
            NIKKAJI: J9.632F
ATOM        14
            1   C8y C    25.4195  -16.1356
            2   C8y C    25.4136  -17.5269
            3   C8y C    26.6246  -15.4253
            4   C2b C    24.2028  -15.4310
            5   C8x C    26.6246  -18.2255
            6   X   Cl   24.1969  -18.2198
            7   C8x C    27.8354  -16.1297
            8   X   Cl   26.6187  -14.0222
            9   N2b N    22.9977  -16.1356
            10  C8x C    27.8354  -17.5269
            11  N1b N    21.7868  -15.4310
            12  C2c C    20.5702  -16.1356
            13  N1a N    19.3592  -15.4310
            14  N2a N    20.5702  -17.5386
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2
///
ENTRY       D04376                      Drug
NAME        Guanacline sulfate (USAN)
FORMULA     C9H18N4. H2SO4. 2H2O
EXACT_MASS  316.1417
MOL_WEIGHT  316.3751
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
DBLINKS     CAS: 23389-32-4
            PubChem: 47206275
            LigandBox: D04376
ATOM        20
            1   C1x C     4.2000   -6.3000
            2   C2y C     4.2000   -7.7000
            3   C2x C     5.4124   -8.4000
            4   C1x C     6.6249   -7.7000
            5   N1y N     6.6249   -6.3000
            6   C1x C     5.4124   -5.6000
            7   C1b C     7.8560   -5.5890
            8   C1a C     2.9876   -8.4000
            9   C1b C     9.0612   -6.2847
            10  N1b N    10.2435   -5.6019
            11  C2c C    11.4375   -6.2912
            12  N1a N    12.6254   -5.6052
            13  N2a N    11.4377   -7.6997
            14  S4a S    17.8923   -6.9354
            15  O1d O    19.3003   -6.9354
            16  O1d O    16.4842   -6.9055
            17  O1d O    17.8855   -8.3434
            18  O1d O    17.8959   -5.5273
            19  O0  O    23.8700   -6.8600
            20  O0  O    23.8700   -6.8600
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
BRACKET     1    21.9100   -7.9100   21.9100   -5.8800
            1    24.6400   -5.8800   24.6400   -7.9100
            1  2
  ORIGINAL  1   19
  REPEAT    1   20
///
ENTRY       D04377            Mixture   Drug
NAME        Magnesium aluminometasilicate and licorice extract;
            Neo umor (TN)
COMPONENT   Magnesium aluminometasilicate [DR:D03242], Crude glycyrrhiza extract [DR:D06811]
EFFICACY    Anti-ulcerative
DBLINKS     PubChem: 17398079
///
ENTRY       D04378                      Drug
NAME        Guancydine (USAN)
FORMULA     C7H14N4
EXACT_MASS  154.1218
MOL_WEIGHT  154.2129
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
DBLINKS     CAS: 1113-10-6
            PubChem: 47206276
            LigandBox: D04378
            NIKKAJI: J9.484F
ATOM        11
            1   C1a C    12.9500  -10.3600
            2   C1b C    14.1624   -9.6600
            3   C1d C    15.3749  -10.3600
            4   N1b N    16.5873   -9.6600
            5   C2c C    17.7997  -10.3600
            6   C1a C    14.3849  -11.3499
            7   C1a C    16.3648  -11.3499
            8   N2b N    18.9973   -9.6685
            9   C3b C    20.1856  -10.3545
            10  N3a N    21.3980  -11.0545
            11  N1a N    17.7998  -11.7599
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 3
            10    5  11 1
///
ENTRY       D04379            Mixture   Drug
NAME        Propantheline bromide, sodium copper chlorophyllin and magnesium silicate;
            Methaphyllin (TN)
COMPONENT   Propantheline bromide [DR:D00481], Sodium copper chlorophyllin [DR:D06465], Magnesium silicate [DR:D03271]
EFFICACY    Anti-ulcerative
DBLINKS     PubChem: 17398080
///
ENTRY       D04380                      Drug
NAME        Dried yeast (JP18);
            Yeast, dried;
            Ebios (TN)
REMARK      Therapeutic category: 2332
            Product: D04380<JP>
EFFICACY    Supplement (nutrient)
DBLINKS     CAS: 68876-77-7
            PubChem: 17398081
///
ENTRY       D04381            Crude     Drug
NAME        Nux vomica (JP18)
COMPONENT   Strychnine [CPD:C06522], Brucine [CPD:C09084], Vomicine [CPD:C09255], Loganin [CPD:C01433], alpha-Colubrine, beta-Colubrine, 11-Methoxystrychnine, Pseudostrychnine, Pseudobrucine, Struxine
SOURCE      Strychnos nux-vomica [TAX:28545]
EFFICACY    Bitter stomachic, Gastric secretion accelarator
COMMENT     Loganiaceae (logania family) Nux vomica seed
            Major component: Strychnine [CPD:C06522]
DBLINKS     CAS: 8046-97-7
            PubChem: 17398082
///
ENTRY       D04382                      Drug
NAME        Guanethidine monosulfate (USP);
            Guanethidine sulfate (JP18);
            Ismelin (TN)
FORMULA     C10H22N4. H2SO4
EXACT_MASS  296.1518
MOL_WEIGHT  296.387
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
            Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: C02CC02 S01EX01
            Chemical structure group: DG00258
EFFICACY    Antihypertensive, Noradrenaline release inhibitor
COMMENT     Guanidine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 645-43-2
            PubChem: 47206277
            ChEBI: 51016
            LigandBox: D04382
            NIKKAJI: J237.257F
ATOM        19
            1   N1y N    21.4998  -15.4594
            2   C1b C    20.2881  -14.7604
            3   C1x C    21.4998  -16.9041
            4   C1x C    22.5250  -14.4341
            5   C1b C    19.1231  -15.4594
            6   C1x C    22.4784  -17.8828
            7   C1x C    23.9230  -14.4341
            8   N1b N    17.9581  -14.7604
            9   C1x C    23.9230  -17.8828
            10  C1x C    24.9017  -15.4128
            11  C2c C    16.7464  -15.4594
            12  C1x C    24.9017  -16.9041
            13  N1a N    15.5813  -14.7604
            14  N2a N    16.7464  -16.8109
            15  S4a S    30.1701  -16.4848
            16  O1d O    30.1701  -15.0862
            17  O1d O    30.1701  -17.8833
            18  O1d O    31.5686  -16.4848
            19  O1d O    28.7716  -16.4848
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   10  12 1
            15   15  16 2
            16   15  17 2
            17   15  18 1
            18   15  19 1
///
ENTRY       D04383            Crude     Drug
NAME        Condurango fluidextract (JP18);
            Condurango extract;
            Condurango fluidextract (TN)
COMPONENT   Trifolin [CPD:C12626], Hyperin [CPD:C10073], Quercitrin [CPD:C01750], Rutin [CPD:C05625], Saponarin [CPD:C08064], Vanillin [CPD:C00755], p-Coumarate [CPD:C00811], Chlorogenate [CPD:C00852], Neochlorogenic acid [CPD:C17147], Caffeate [CPD:C01481], Coumarin [CPD:C05851], Umbelliferone [CPD:C09315], Aesculetin [CPD:C09263], Cichoriin [CPD:C09206], Condurango glycoside A [CPD:C17553], Condurango glycoside A0 [CPD:C17768], Condurango glycoside A1, Condurango glycoside B0, Condurango glycoside C [CPD:C17769], Condurango glycoside C0, Condurango glycoside C1, Condurango glycoside D1, Sarcostin [CPD:C17770], Condurangogenin A [CPD:C17767], Condurangogenin C [CPD:C17766]
SOURCE      Marsdenia cundurango [TAX:141490]
REMARK      Therapeutic category: 2333
            Product: D04383<JP>
EFFICACY    Gastric secretion accelerator
COMMENT     Apocynaceae (dogbane family) Marsdenia cundurango bark extract
            Major component: Condurango glycoside [CPD:C17553]
DBLINKS     CAS: 84787-66-6
            PubChem: 17398083
///
ENTRY       D04384                      Drug
NAME        Guanisoquin sulfate (USAN)
FORMULA     (C10H12BrN3)2. H2SO4
EXACT_MASS  604.0103
MOL_WEIGHT  606.3312
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
DBLINKS     CAS: 1212-83-5
            PubChem: 47206278
            LigandBox: D04384
            NIKKAJI: J244.829G
ATOM        33
            1   C8y C    10.5000  -17.0800
            2   C8x C    10.5000  -18.4800
            3   C8x C    11.7124  -19.1800
            4   C8y C    12.9249  -18.4800
            5   C8y C    12.9249  -17.0800
            6   C8x C    11.7124  -16.3800
            7   C1x C    14.1373  -19.1800
            8   C1x C    15.3497  -18.4800
            9   N1y N    15.3497  -17.0800
            10  C1x C    14.1373  -16.3800
            11  X   Br    9.2876  -16.3800
            12  C2c C    16.5473  -16.3885
            13  N1a N    17.7356  -17.0745
            14  N2a N    16.5474  -14.9803
            15  S4a S    24.7800  -17.0100
            16  O1d O    24.7800  -15.6100
            17  O1d O    24.7800  -18.4100
            18  O1d O    23.3800  -17.0100
            19  O1d O    26.1800  -17.0100
            20  C8y C    10.5000  -17.0800
            21  C8x C    10.5000  -18.4800
            22  C8x C    11.7124  -19.1800
            23  C8y C    12.9249  -18.4800
            24  C8y C    12.9249  -17.0800
            25  C8x C    11.7124  -16.3800
            26  C1x C    14.1373  -16.3800
            27  N1y N    15.3497  -17.0800
            28  C1x C    15.3497  -18.4800
            29  C1x C    14.1373  -19.1800
            30  C2c C    16.5473  -16.3885
            31  N1a N    17.7356  -17.0745
            32  N2a N    16.5474  -14.9803
            33  X   Br    9.2876  -16.3800
BOND        34
            1    15  16 2
            2    15  17 2
            3    15  18 1
            4    15  19 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    4   7 1
            12    7   8 1
            13    8   9 1
            14    9  10 1
            15    5  10 1
            16    1  11 1
            17    9  12 1
            18   12  13 1
            19   12  14 2
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26   23  29 1
            27   29  28 1
            28   28  27 1
            29   27  26 1
            30   24  26 1
            31   20  33 1
            32   27  30 1
            33   30  31 1
            34   30  32 2
BRACKET     1     8.1200  -20.3700    8.1200  -13.3700
            1    19.7400  -13.3700   19.7400  -20.3700
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  12  13  14  11
  REPEAT    1   20  21  22  23  24  25  26  27  28  29  30  31  32  33
///
ENTRY       D04385            Crude     Drug
NAME        Swertia herb (JP18);
            Powdered swertia herb (JP18);
            Swertia (TN)
COMPONENT   Swertiamarin [CPD:C09800], Sweroside [CPD:C17071], Gentiopicroside [CPD:C09782], Amarogentin [CPD:C09767], Amaroswerin [CPD:C17519], Swertianin [CPD:C10092], Swertianolin [CPD:C10093], Bellidifolin [CPD:C10053], Norswertianin [CPD:C10088], Methylswertianin [CPD:C10083], Swertianolin [CPD:C10093], Oleanolic acid [CPD:C17148], Swertisin [CPD:C17835], Swertiajaponin [CPD:C10187], Isovitexin [CPD:C01714], Desmethylbellidifolin, Methylbellidiforin, Homoorientin
SOURCE      Swertia japonica [TAX:137129]
REMARK      Therapeutic category: 5100
            Product: D04385<JP>
            Product (mixture): D04391<JP>
EFFICACY    Stomachic, Gastric secretion accelerator
COMMENT     Gentianaceae (gentian family) Swertia japonica herb (flower season)
            Major component: Swertiamarin [CPD:C09800]
DBLINKS     PubChem: 17398084
///
ENTRY       D04386                      Drug
NAME        Guanoclor sulfate (USAN);
            Vatensol (TN)
FORMULA     (C9H12Cl2N4O)2. H2SO4
EXACT_MASS  622.045
MOL_WEIGHT  624.326
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CC05
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
INTERACTION  
DBLINKS     CAS: 551-48-4
            PubChem: 47206279
            LigandBox: D04386
            NIKKAJI: J244.630H
ATOM        37
            1   C8x C     3.2900   -5.8100
            2   C8x C     3.2900   -7.2100
            3   C8x C     4.5024   -7.9100
            4   C8y C     5.7149   -7.2100
            5   C8y C     5.7149   -5.8100
            6   C8y C     4.5024   -5.1100
            7   O2a O     6.9460   -5.0990
            8   X   Cl    4.5024   -3.7102
            9   X   Cl    6.9460   -7.9210
            10  C1b C     8.1512   -5.7947
            11  C1b C     9.3335   -5.1119
            12  N1b N    10.5275   -5.8012
            13  N1b N    11.7154   -5.1152
            14  C2c C    12.9065   -5.8029
            15  N1a N    14.0959   -5.1161
            16  N2a N    12.9067   -7.2097
            17  S4a S    21.2444   -5.6936
            18  O1d O    21.2444   -4.2917
            19  O1d O    21.2444   -7.0956
            20  O1d O    19.8425   -5.6936
            21  O1d O    22.6464   -5.6936
            22  C8x C     3.2900   -5.8100
            23  C8x C     3.2900   -7.2100
            24  C8x C     4.5024   -7.9100
            25  C8y C     5.7149   -7.2100
            26  C8y C     5.7149   -5.8100
            27  C8y C     4.5024   -5.1100
            28  X   Cl    4.5024   -3.7102
            29  O2a O     6.9460   -5.0990
            30  C1b C     8.1512   -5.7947
            31  C1b C     9.3335   -5.1119
            32  N1b N    10.5275   -5.8012
            33  N1b N    11.7154   -5.1152
            34  C2c C    12.9065   -5.8029
            35  N1a N    14.0959   -5.1161
            36  N2a N    12.9067   -7.2097
            37  X   Cl    6.9460   -7.9210
BOND        36
            1    17  18 2
            2    17  19 2
            3    17  20 1
            4    17  21 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    5   7 1
            12    6   8 1
            13    4   9 1
            14    7  10 1
            15   10  11 1
            16   11  12 1
            17   12  13 1
            18   13  14 1
            19   14  15 1
            20   14  16 2
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   25  26 1
            25   26  27 2
            26   22  27 1
            27   26  29 1
            28   27  28 1
            29   25  37 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   34  36 2
BRACKET     1     2.3800   -8.8200    2.3800   -2.3100
            1    16.0300   -2.3100   16.0300   -8.8200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   7  10  11  12  13  14  15  16   9
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
///
ENTRY       D04387                      Drug
NAME        Guanoctine hydrochloride (USAN)
FORMULA     C9H21N3. HCl
EXACT_MASS  207.1502
MOL_WEIGHT  207.7441
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
DBLINKS     CAS: 1070-95-7
            PubChem: 47206280
            LigandBox: D04387
            NIKKAJI: J244.823H
ATOM        13
            1   C1d C    14.7001  -15.8202
            2   C1b C    15.9126  -15.1202
            3   C1d C    17.1251  -15.8202
            4   N1b N    18.3375  -15.1202
            5   C2c C    19.5499  -15.8202
            6   N1a N    20.7624  -15.1202
            7   C1a C    16.1351  -16.8101
            8   C1a C    18.1150  -16.8101
            9   C1a C    13.4877  -15.1202
            10  C1a C    14.7001  -17.2202
            11  C1a C    13.4877  -16.5202
            12  N2a N    19.5499  -17.2201
            13  X   Cl   23.8003  -16.7302
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     3   8 1
            8     1   9 1
            9     1  10 1
            10    1  11 1
            11    5  12 2
///
ENTRY       D04388            Crude     Drug
NAME        Bitter orange peel (JP18);
            Powdered bitter orange peel (Non-JPS);
            Orange peel, bitter;
            Dried bitter orange peel (TN)
COMPONENT   d-Limonene [CPD:C06078], Naringin [CPD:C09789], Neohesperidin [CPD:C09806], Rhoifolin [CPD:C12627], Limonin [CPD:C03514], Pectin [CPD:C00714], Ligustilide [CPD:C16987], Butylidenephthalide [CPD:C16924], Monoterpene alcohols, Monoterpene ester, Monoterlpene carbonyls, Sesquiterpenes, Coumarins, 2-Alkenyls, Nerol [CPD:C09871]
SOURCE      Citrus aurantium [TAX:43166]
REMARK      Therapeutic category: 5100
            Product: D04388<JP>
EFFICACY    Stomachic
COMMENT     Rutaceae (rue family) Citrus aurantium peel
            Major component: Limonene [CPD:C06078]
DBLINKS     PubChem: 17398085
///
ENTRY       D04389                      Drug
NAME        Bitter tincture (JP18);
            Bitter tincture (TN)
REMARK      Therapeutic category: 2333
            Product: D04389<JP>
EFFICACY    Stomachic, Pharmaceutic aid (flavor)
COMMENT     contains: Bitter orange peel [DR:D04388], Powdered swertia herb [DR:D04385], Powdered zanthoxylum fruit [DR:D06733]
INTERACTION  
DBLINKS     PubChem: 17398086
///
ENTRY       D04390                      Drug
NAME        Dilute hydrochloric acid (JP18);
            Hydrochloric acid lemonade (JP18);
            Dilute hydrochloric acid (TN)
REMARK      Therapeutic category: 2335
            ATC code: A09AB03 B05XA13
            Chemical structure group: DG00110
            Product (DG00110): D02057<JP> D04390<JP>
EFFICACY    Digestant, Stomachic
COMMENT     Hydrochloric acid [DR:D02057] is contained by 9.5 - 10.5 %
DBLINKS     PubChem: 17398087
///
ENTRY       D04391            Mixture   Drug
NAME        Swertia and sodium bicarbonate (JP18);
            Swertia sodium bicarbonate (TN)
COMPONENT   Swertia harb [DR:D04385], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 2333 2339
            Product: D04391<JP>
EFFICACY    Stomachic
INTERACTION  
DBLINKS     PubChem: 17398088
///
ENTRY       D04392                      Drug
NAME        Sanactase (JAN);
            Sanactase (TN)
EFFICACY    Digestant (enzyme)
COMMENT     Sactanase is composed mainly of acid resistant alfa-amylase (from A.niger)
DBLINKS     PubChem: 17398089
///
ENTRY       D04393            Mixture   Drug
NAME        Aluminum hydroxide and magnesium hydroxide;
            Aluminum hydroxide and magnesium hydroxide;
            Maalox (TN);
            Sakloft (TN)
COMPONENT   (Aluminum hydroxide, dried [DR:D02416] | Aluminum hydroxide [DR:D02416]), Magnesium hydroxide [DR:D00731]
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
               DG01680  Aluminum compounds antacid
REMARK      Therapeutic category: 2349
            Product: D04393<JP>
EFFICACY    Antacid, Anti-ulcerative
COMMENT     Use of granules for suspension: Aluminium hydroxide, dride
            Use of liquid: Aluminum hydroxide
INTERACTION  
DBLINKS     PubChem: 17398090
///
ENTRY       D04395                      Drug
NAME        Senna (USP);
            Senna extract;
            Senokot (TN)
REMARK      Therapeutic category: 2354
            Product: D04395<JP>
EFFICACY    Laxative
COMMENT     Component of Perdiem (TN), Circanetten (TN)
DBLINKS     CAS: 8013-11-4
            PubChem: 17398092
///
ENTRY       D04396                      Drug
NAME        Cascara sagrada (USP);
            Cascara sagrada fluidextract;
            Cascara sagrada fluidextract (TN)
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2354
            ATC code: A06AB07
            Product: D04396<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     CAS: 8015-89-2
            PubChem: 17398093
///
ENTRY       D04398                      Drug
NAME        Guanoxabenz (USAN/INN)
FORMULA     C8H8Cl2N4O
EXACT_MASS  246.0075
MOL_WEIGHT  247.0813
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CC07
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
INTERACTION  
DBLINKS     CAS: 24047-25-4
            PubChem: 47206281
            LigandBox: D04398
            NIKKAJI: J20.334C
ATOM        15
            1   C8x C    13.7900  -16.1700
            2   C8x C    13.7900  -17.5700
            3   C8x C    14.9800  -18.2700
            4   C8y C    16.2400  -17.5700
            5   C8y C    16.2400  -16.1700
            6   C8y C    14.9800  -15.4700
            7   X   Cl   14.9800  -14.0700
            8   X   Cl   17.4300  -18.2700
            9   C2b C    17.4300  -15.4700
            10  N2b N    18.6900  -16.1700
            11  N1b N    19.8800  -15.4700
            12  C2c C    21.0700  -16.1000
            13  N1b N    22.2600  -15.4700
            14  O1b O    23.4500  -16.1000
            15  N2a N    21.0700  -17.5000
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
///
ENTRY       D04399                      Drug
NAME        Guanoxan sulfate (USAN);
            Envacar (TN)
FORMULA     (C10H13N3O2)2. H2SO4
EXACT_MASS  512.1689
MOL_WEIGHT  512.5367
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CC03
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative, Benzodioxan derivative
INTERACTION  
DBLINKS     CAS: 5714-04-5
            PubChem: 47206282
            LigandBox: D04399
ATOM        35
            1   C8x C    11.4800  -15.4700
            2   C8x C    11.4800  -16.8700
            3   C8x C    12.6924  -17.5700
            4   C8y C    13.9049  -16.8700
            5   C8y C    13.9049  -15.4700
            6   C8x C    12.6924  -14.7700
            7   O2x O    15.1173  -17.5700
            8   C1x C    16.3297  -16.8700
            9   C1y C    16.3297  -15.4700
            10  O2x O    15.1173  -14.7700
            11  C1b C    17.5273  -14.7785
            12  N1b N    18.7156  -15.4645
            13  C2c C    19.9064  -14.7769
            14  N1a N    21.0960  -15.4637
            15  N2a N    19.9064  -13.3702
            16  S4a S    27.9644  -15.3536
            17  O1d O    27.9644  -13.9517
            18  O1d O    27.9644  -16.7556
            19  O1d O    26.5625  -15.3536
            20  O1d O    29.3664  -15.3536
            21  C8x C    11.4800  -15.4700
            22  C8x C    11.4800  -16.8700
            23  C8x C    12.6924  -17.5700
            24  C8y C    13.9049  -16.8700
            25  C8y C    13.9049  -15.4700
            26  C8x C    12.6924  -14.7700
            27  O2x O    15.1173  -14.7700
            28  C1y C    16.3297  -15.4700
            29  C1x C    16.3297  -16.8700
            30  O2x O    15.1173  -17.5700
            31  C1b C    17.5273  -14.7785
            32  N1b N    18.7156  -15.4645
            33  C2c C    19.9064  -14.7769
            34  N1a N    21.0960  -15.4637
            35  N2a N    19.9064  -13.3702
BOND        36
            1    16  17 2
            2    16  18 2
            3    16  19 1
            4    16  20 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    4   7 1
            12    7   8 1
            13    8   9 1
            14    9  10 1
            15    5  10 1
            16    9  11 1
            17   11  12 1
            18   12  13 1
            19   13  14 1
            20   13  15 2
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   24  30 1
            28   30  29 1
            29   29  28 1
            30   28  27 1
            31   25  27 1
            32   28  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 2
BRACKET     1    10.2900  -18.4800   10.2900  -11.9000
            1    23.5900  -11.9000   23.5900  -18.4800
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  11  12  13  14  15
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
///
ENTRY       D04400                      Drug
NAME        Sodium phosphate, monobasic (USP);
            Anhydrous monobasic sodium phosphate
FORMULA     H2PO4. Na
EXACT_MASS  119.9588
MOL_WEIGHT  119.977
REMARK      Product (mixture): D02955<US> D04402<JP>
EFFICACY    Pharmaceutic aid (buffering agent)
DBLINKS     CAS: 7558-80-7
            PubChem: 47206283
            LigandBox: D04400
            NIKKAJI: J44.052C
ATOM        6
            1   P1b P    23.5200  -17.9200
            2   O1c O    23.5200  -16.5200
            3   O1c O    23.5200  -19.3200
            4   O1c O    24.9900  -17.9200 #-
            5   O1c O    22.1900  -17.9200
            6   Z   Na   26.9500  -17.9200 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D04401                      Drug
NAME        Guanoxyfen sulfate (USAN)
FORMULA     (C10H15N3O)2. H2SO4
EXACT_MASS  484.2104
MOL_WEIGHT  484.5697
EFFICACY    Antidepressant, Antihypertensive
COMMENT     Guanidine derivative
DBLINKS     CAS: 1021-11-0
            PubChem: 47206284
            LigandBox: D04401
ATOM        33
            1   C8x C     8.7500  -13.6500
            2   C8x C     8.7500  -15.0500
            3   C8x C     9.9624  -15.7500
            4   C8x C    11.1749  -15.0500
            5   C8y C    11.1749  -13.6500
            6   C8x C     9.9624  -12.9500
            7   O2a O    12.4060  -12.9390
            8   C1b C    13.6112  -13.6347
            9   C1b C    14.7935  -12.9519
            10  C1b C    15.9875  -13.6412
            11  N1b N    17.1754  -12.9552
            12  C2c C    18.3665  -13.6429
            13  N1a N    19.5559  -12.9561
            14  N2a N    18.3667  -15.0497
            15  S4a S    26.0164  -13.9986
            16  O1d O    26.0164  -12.5926
            17  O1d O    26.0164  -15.4047
            18  O1d O    24.6104  -13.9986
            19  O1d O    27.4225  -13.9986
            20  C8x C     8.7500  -13.6500
            21  C8x C     8.7500  -15.0500
            22  C8x C     9.9624  -15.7500
            23  C8x C    11.1749  -15.0500
            24  C8y C    11.1749  -13.6500
            25  C8x C     9.9624  -12.9500
            26  O2a O    12.4060  -12.9390
            27  C1b C    13.6112  -13.6347
            28  C1b C    14.7935  -12.9519
            29  C1b C    15.9875  -13.6412
            30  N1b N    17.1754  -12.9552
            31  C2c C    18.3665  -13.6429
            32  N1a N    19.5559  -12.9561
            33  N2a N    18.3667  -15.0497
BOND        32
            1    15  16 2
            2    15  17 2
            3    15  18 1
            4    15  19 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    5   7 1
            12    7   8 1
            13    8   9 1
            14    9  10 1
            15   10  11 1
            16   11  12 1
            17   12  13 1
            18   12  14 2
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   20  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
BRACKET     1     7.9800  -16.8000    7.9800  -11.2700
            1    21.5600  -11.2700   21.5600  -16.8000
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14
  REPEAT    1   20  21  22  23  24  25  26  27  28  29  30  31  32  33
///
ENTRY       D04402            Mixture   Drug
NAME        Sodium bicarbonate and anhydrous monobasic sodium phosphate;
            New Lecicarbon (TN)
COMPONENT   Sodium bicarbonate [DR:D01203], Anhydrous monobasic sodium phosphate [DR:D04400]
REMARK      Therapeutic category: 2359
            Product: D04402<JP>
EFFICACY    Laxative (suppository)
DBLINKS     PubChem: 17398094
///
ENTRY       D04403                      Drug
NAME        Guar gum (NF)
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      ATC code: A10BX01
EFFICACY    Pharmaceutic aid (tablet binder, tablet disintegrant)
COMMENT     Component of Avicel CE-15 (TN)
INTERACTION  
DBLINKS     CAS: 9000-30-0
            PubChem: 47206285
            NIKKAJI: J203.762I
///
ENTRY       D04404                      Drug
NAME        Gutta percha (USP)
EFFICACY    Dental restoration agent
DBLINKS     CAS: 9000-32-2
            PubChem: 47206286
///
ENTRY       D04405                      Drug
NAME        Goserelin (USAN/INN)
FORMULA     C59H84N18O14
EXACT_MASS  1268.6414
MOL_WEIGHT  1269.4105
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE03
            Chemical structure group: DG00731
            Product (DG00731): D00573<JP/US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 65807-02-5
            PubChem: 47206287
            LigandBox: D04405
            NIKKAJI: J34.701I
ATOM        91
            1   C8y C    12.3833  -14.2064
            2   C8y C    12.8031  -12.8767
            3   C1b C    11.1935  -14.9061
            4   C8x C    13.5030  -15.0461
            5   C8y C    14.2027  -12.8767
            6   C8x C    12.1734  -11.6870
            7   C1c C    11.1935  -16.3058
            8   N4x N    14.6226  -14.2064
            9   C8x C    14.9026  -11.6870
            10  C8x C    12.8731  -10.4973
            11  N1b N    10.0039  -17.0056
            12  C5a C    12.3833  -17.0056
            13  C8x C    14.2027  -10.4973
            14  C5a C     8.7443  -16.3058
            15  N1b N    13.5730  -16.3058
            16  O5a O    12.3833  -18.4052
            17  C1c C     7.5546  -17.0056
            18  O5a O     8.7443  -14.9061
            19  C1c C    14.7627  -17.0056
            20  C1b C     7.5546  -18.4052
            21  N1b N     6.3649  -16.3058
            22  C5a C    16.0223  -16.3058
            23  C1b C    14.7627  -18.4052
            24  C8y C     8.7443  -19.0350
            25  C5a C     5.1752  -17.0056
            26  N1b N    17.2119  -17.0056
            27  O5a O    16.0223  -14.9061
            28  O1a O    16.0223  -19.0350
            29  C8x C    10.1439  -18.6851
            30  N5x N     8.7443  -20.4346
            31  C1y C     3.9856  -16.3058
            32  O5a O     5.1752  -18.4052
            33  C1c C    18.4016  -16.3058
            34  N4x N    10.8437  -19.8748
            35  C8x C    10.0039  -20.9245
            36  C1x C     2.6559  -16.7256
            37  N1x N     3.9856  -14.9061
            38  C1b C    18.4016  -14.9061
            39  C5a C    19.5913  -17.0056
            40  C1x C     1.8161  -15.6060
            41  C5x C     2.6559  -14.4862
            42  C8y C    19.5913  -14.2064
            43  N1b N    20.7810  -16.3058
            44  O5a O    19.5913  -18.4052
            45  O5x O     2.2360  -13.1566
            46  C8x C    20.7810  -14.9061
            47  C8x C    19.5913  -12.8067
            48  C1c C    21.9706  -17.0056
            49  C8x C    21.9706  -14.2064
            50  C8x C    20.7810  -12.1069
            51  C5a C    23.2303  -16.3058
            52  C1b C    21.9706  -18.4052
            53  C8y C    21.9706  -12.8067
            54  N1b N    24.4200  -17.0056
            55  O5a O    23.2303  -14.9061
            56  O2a O    20.7810  -19.0350
            57  O1a O    23.1604  -12.1069
            58  C1c C    25.6097  -16.3058
            59  C1d C    20.7810  -20.4346
            60  C5a C    26.7994  -17.0056
            61  C1b C    25.6097  -14.9061
            62  C1a C    20.7810  -21.9043
            63  C1a C    22.1806  -20.4346
            64  C1a C    19.5214  -20.4346
            65  N1b N    27.9890  -16.3058
            66  O5a O    26.7994  -18.4052
            67  C1c C    26.7994  -14.2064
            68  C1c C    29.1787  -17.0056
            69  C1a C    26.7994  -12.8067
            70  C1a C    27.9890  -14.9061
            71  C5a C    30.4384  -16.3058
            72  C1b C    29.1787  -18.4052
            73  N1y N    31.6281  -17.0056
            74  O5a O    30.4384  -14.9061
            75  C1b C    27.9890  -19.0350
            76  C1y C    33.0277  -17.0056
            77  C1x C    31.2082  -18.3352
            78  C1b C    27.9890  -20.4346
            79  C1x C    33.4476  -18.2652
            80  C5a C    34.2174  -16.2357
            81  C1x C    32.3279  -19.1050
            82  N1b N    26.7994  -21.1345
            83  N1b N    35.4071  -16.9356
            84  O5a O    34.2174  -14.9061
            85  C2c C    25.6097  -20.4346
            86  N1a N    24.4200  -21.1345
            87  N2a N    25.6097  -19.0350
            88  N1b N    36.6301  -16.2360
            89  C5a C    37.8263  -16.9332
            90  N1a N    39.0188  -16.2512
            91  O5a O    37.8207  -18.3398
BOND        96
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   19  15 1 #Down
            19   17  20 1 #Down
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   31  25 1 #Down
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1 #Up
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1 #Up
            52   49  53 2
            53   51  54 1
            54   51  55 2
            55   52  56 1
            56   53  57 1
            57   54  58 1
            58   56  59 1
            59   58  60 1
            60   58  61 1 #Up
            61   59  62 1
            62   59  63 1
            63   59  64 1
            64   60  65 1
            65   60  66 2
            66   61  67 1
            67   65  68 1
            68   67  69 1
            69   67  70 1
            70   68  71 1
            71   68  72 1 #Down
            72   71  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 1
            76   73  77 1
            77   75  78 1
            78   76  79 1
            79   76  80 1 #Down
            80   77  81 1
            81   78  82 1
            82   80  83 1
            83   80  84 2
            84   82  85 1
            85   85  86 1
            86   85  87 2
            87    5   8 1
            88   10  13 1
            89   34  35 1
            90   40  41 1
            91   50  53 1
            92   79  81 1
            93   83  88 1
            94   88  89 1
            95   89  90 1
            96   89  91 2
///
ENTRY       D04406            Mixture   Drug
NAME        Dioctyl sodium sulfosuccinate and casanthranol;
            Vemas S (TN)
COMPONENT   Dioctyl sodium sulfosuccinate [DR:D00305], Casanthranol [DR:D03417]
REMARK      Therapeutic category: 2359
            Product: D04406<JP>
EFFICACY    Laxative, Softener
DBLINKS     PubChem: 17398095
///
ENTRY       D04407                      Drug
NAME        Gentisic acid ethanolamide
EFFICACY    Pharmaceutic aid (antiseptic)
DBLINKS     CAS: 61969-53-7
            PubChem: 47206288
///
ENTRY       D04408            Mixture   Drug
NAME        Carlsbad salt;
            Artificial carlsbad salt (TN)
COMPONENT   Sodium sulfate, dried [DR:D01732], Sodium bicarbonate [DR:D01203], Sodium chloride [DR:D02056], Potassium sulfate [DR:D01726]
REMARK      Therapeutic category: 2355 2359
            Product: D04408<JP>
EFFICACY    Laxative
DBLINKS     CAS: 8007-49-6
            PubChem: 17398096
///
ENTRY       D04409                      Drug
NAME        Halobetasol propionate (USP);
            Ulobetasol propionate;
            Ultravate (TN)
FORMULA     C25H31ClF2O5
EXACT_MASS  484.1828
MOL_WEIGHT  484.9604
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC21
            Chemical structure group: DG00421
            Product (DG00421): D04409<US>
            Product (mixture): D11932<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 66852-54-8
            PubChem: 47206289
            LigandBox: D04409
ATOM        33
            1   C2x C    15.2600  -25.4100
            2   C5x C    15.2600  -26.8100
            3   C2x C    16.4500  -27.5100
            4   C2y C    17.7100  -26.8100
            5   C1z C    17.7100  -25.4100
            6   C2x C    16.4500  -24.7100
            7   C1y C    18.9000  -27.5100
            8   C1x C    20.0900  -26.8100
            9   C1y C    20.0900  -25.4100
            10  C1z C    18.9000  -24.7100
            11  C1y C    21.3500  -24.7100
            12  C1z C    21.3500  -23.3100
            13  C1x C    20.0900  -22.6100
            14  C1y C    18.9000  -23.3100
            15  C1x C    23.7300  -24.7100
            16  C1y C    23.7300  -23.3100
            17  C1z C    22.5400  -22.6100
            18  O5x O    14.0700  -27.5100
            19  C1a C    17.7100  -24.0100
            20  X   F    18.9000  -26.1100
            21  X   F    18.9000  -28.9100
            22  O1a O    17.7100  -22.6100
            23  C1a C    21.3500  -21.9100
            24  O7a O    23.7300  -21.9100
            25  C7a C    25.1300  -21.9100
            26  O6a O    25.8300  -20.6975
            27  C1b C    25.8300  -23.1224
            28  C1a C    27.2298  -23.1224
            29  C5a C    22.5400  -20.9300
            30  O5a O    23.7524  -20.2300
            31  C1b C    21.3276  -20.2300
            32  X   Cl   20.1321  -20.9204
            33  C1a C    25.1417  -23.1902
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24    7  21 1 #Down
            25   14  22 1 #Up
            26   12  23 1 #Up
            27   17  24 1 #Down
            28   24  25 1
            29   25  26 2
            30   25  27 1
            31   27  28 1
            32   17  29 1 #Up
            33   29  30 2
            34   29  31 1
            35   31  32 1
            36   16  33 1 #Up
///
ENTRY       D04410            Crude     Drug
NAME        Mentha water (JP18);
            Mentha water (TN)
COMPONENT   l-Menthol [CPD:C00400], (-)-Menthyl acetate [CPD:C09870], l-Menthone [CPD:C00843], 1,8-cineole [CPD:C09844], beta-caryophyllene [CPD:C09629], Isomenthone [CPD:C11952], Germacrene-D [CPD:C16142], Piperitone [CPD:C09885], Pulegone [CPD:C09893], alpha-Pinene [CPD:C09880], d-Limonene [CPD:C06078]
SOURCE      Mentha arvensis [TAX:292239]
REMARK      Therapeutic category: 7149
            Product: D04410<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Lamiaceae (mint family) Mentha arvensis aerial part
            Major component: l-Menthol [CPD:C00400]
DBLINKS     PubChem: 17398097
///
ENTRY       D04411                      Drug
NAME        Halofenate (USAN/INN)
FORMULA     C19H17ClF3NO4
EXACT_MASS  415.0798
MOL_WEIGHT  415.7908
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic, Uricosuric
COMMENT     Clofibrate derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 26718-25-2
            PubChem: 47206290
            LigandBox: D04411
            NIKKAJI: J10.438H
ATOM        28
            1   C8y C    12.0400  -15.2600
            2   C8x C    12.0400  -16.6600
            3   C8x C    13.2524  -17.3600
            4   C8x C    14.4649  -16.6600
            5   C8y C    14.4649  -15.2600
            6   C8x C    13.2524  -14.5600
            7   C1d C    10.8276  -14.5600
            8   O2a O    15.6960  -14.5490
            9   X   F     9.6151  -13.8600
            10  X   F    11.5757  -13.3627
            11  X   F    10.0921  -15.7371
            12  C1c C    16.9012  -15.2447
            13  C7a C    18.0835  -14.5619
            14  C8y C    16.9016  -16.6596
            15  C8x C    15.6658  -17.3740
            16  C8x C    15.6665  -18.7740
            17  C8y C    16.8793  -19.4734
            18  C8x C    18.1152  -18.7590
            19  C8x C    18.1144  -17.3590
            20  X   Cl   16.8800  -20.8600
            21  O7a O    19.2775  -15.2512
            22  O6a O    18.0835  -13.1602
            23  C1b C    20.4654  -14.5652
            24  C1b C    21.6565  -15.2529
            25  N1b N    22.8459  -14.5661
            26  C5a C    24.0362  -15.2534
            27  C1a C    25.2261  -14.5663
            28  O5a O    24.0364  -16.6598
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     7   9 1
            10    7  10 1
            11    7  11 1
            12    8  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   13  21 1
            23   13  22 2
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
///
ENTRY       D04412            Mixture   Drug
NAME        Compound iodine glycerin (JP18);
            Lugol (TN)
COMPONENT   Iodine [DR:D00108], Liquefied phenol [DR:D00033], Glycerin [DR:D00028]
REMARK      Therapeutic category: 2399 2790
            Product: D04412<JP>
EFFICACY    Antiseptic, Disinfectant
INTERACTION  
DBLINKS     PubChem: 17398098
///
ENTRY       D04413                      Drug
NAME        Halofuginone hydrobromide (USAN);
            Stenorol (TN)
FORMULA     C16H17BrClN3O3. HBr
EXACT_MASS  492.9403
MOL_WEIGHT  495.5934
REMARK      Chemical structure group: DG02890
EFFICACY    Antiprotozoal
COMMENT     Febrifugine derivative
TARGET      glutamyl-prolyl-tRNA synthetase (EPRS) [KO:K14163]
DBLINKS     CAS: 64924-67-0
            PubChem: 47206291
            LigandBox: D04413
            NIKKAJI: J1.602.679D
ATOM        25
            1   C1y C    21.9800  -13.0200
            2   C1y C    23.1700  -12.3200
            3   C1x C    24.4300  -13.0200
            4   C1x C    24.4300  -14.4200
            5   C1x C    23.2400  -15.1200
            6   N1x N    21.9800  -14.4200
            7   O1a O    23.1700  -10.9200
            8   C8y C    12.3900  -14.4200
            9   C8y C    12.3900  -13.0200
            10  C8x C    13.5800  -12.3200
            11  C8y C    14.8400  -13.0200
            12  C8y C    14.8400  -14.4200
            13  C8x C    13.5800  -15.1200
            14  C8y C    16.0300  -12.3200
            15  N4y N    17.2200  -13.0200
            16  C8x C    17.2200  -14.4200
            17  N5x N    16.0300  -15.1200
            18  X   Br   11.2000  -15.1200
            19  X   Cl   11.2000  -12.3200
            20  O5x O    16.0300  -10.9200
            21  C1b C    18.4100  -12.3200
            22  C5a C    19.6000  -13.0200
            23  C1b C    20.7900  -12.3200
            24  O5a O    19.6000  -14.4200
            25  X   Br   26.4600  -13.3700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1 #Down
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    8  18 1
            20    9  19 1
            21   14  20 2
            22   15  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26    1  23 1 #Up
///
ENTRY       D04414                      Drug
NAME        Haloprogesterone (USAN/INN)
FORMULA     C21H28BrFO2
EXACT_MASS  410.1257
MOL_WEIGHT  411.3482
EFFICACY    Contraceptive
COMMENT     Progestin
DBLINKS     CAS: 3538-57-6
            PubChem: 47206292
            LigandBox: D04414
            NIKKAJI: J7.958H
ATOM        25
            1   C1x C    37.9105  -26.3423
            2   C5x C    37.9105  -27.7382
            3   C2x C    39.1194  -28.4362
            4   C2y C    40.3284  -27.7382
            5   C1z C    40.3284  -26.3423
            6   C1x C    39.1194  -25.6444
            7   C1y C    41.5372  -28.4362
            8   C1x C    42.7461  -27.7382
            9   C1y C    42.7461  -26.3423
            10  C1y C    41.5372  -25.6444
            11  C1y C    43.9550  -25.6444
            12  C1z C    43.9550  -24.2485
            13  C1x C    42.7461  -23.5505
            14  C1x C    41.5372  -24.2485
            15  O5x O    36.7017  -28.4362
            16  C1a C    40.3284  -24.9464
            17  C1a C    43.9550  -22.8526
            18  X   F    41.5372  -29.8321
            19  C1x C    46.3799  -25.6444
            20  C1x C    46.3799  -24.2485
            21  C1z C    45.1675  -23.5485
            22  C5a C    45.1675  -22.1485
            23  O5a O    46.3788  -21.4491
            24  C1a C    43.9295  -21.4341
            25  X   Br   46.3799  -22.8485
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20    7  18 1 #Down
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   12  21 1
            25   21  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   21  25 1 #Down
///
ENTRY       D04415                      Drug
NAME        Halquinols (USAN);
            Quinolor (TN)
FORMULA     C9H5NO(R1)(R2)
EFFICACY    Anti-infective (topical)
COMMENT     Chloroxine (R1 = -Cl, R2 = -Cl) [DR:D03472]
            Cloxyquin (R1 = -H, R2 = -Cl) [DR:D03572]
            7-Chloroquinolin-8-ol (CAS 876-86-8) (R1 = -Cl, R2 = -H)
DBLINKS     CAS: 8067-69-4
            PubChem: 47206293
ATOM        13
            1   C8y C    29.4702  -14.9105
            2   C8x C    29.4702  -16.3105
            3   C8y C    30.6827  -17.0105
            4   C8y C    31.8952  -16.3105
            5   C8y C    31.8952  -14.9105
            6   C8y C    30.6827  -14.2104
            7   C8x C    33.1076  -17.0105
            8   C8x C    34.3200  -16.3105
            9   C8x C    34.3200  -14.9105
            10  N5x N    33.1076  -14.2104
            11  O1a O    30.6827  -12.8106
            12  Z   R#   28.2578  -14.2104
            13  Z   R#   30.6827  -18.4104
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
///
ENTRY       D04416                      Drug
NAME        Hamycin (USAN)
EFFICACY    Antifungal
COMMENT     Polyenes
DBLINKS     CAS: 1403-71-0
            PubChem: 47206294
///
ENTRY       D04417            Crude     Drug
NAME        Mallotus bark (JP18);
            Mallotus bark extract (Non-JPS);
            Mallogen (TN)
COMPONENT   Bergenin [CPD:C09919], 11-O-Galloylbergenin [CPD:C17520], 4-O-Galloylbergenin [CPD:C17514], 11-O-galloyldemethylbergenin, Rutin [CPD:C05625], Mallotinic acid [CPD:C17521], Mallotusinic acid [CPD:C10235], Geraniin [CPD:C10230], Corilagin [CPD:C10219], Ellagic acid [CPD:C10788], 3,4,3'-Tri-O-methylellagic acid [CPD:C10836], (-)-Epigallocatechin [CPD:C12136], Mallogenin-3-O-alpha-L-rhamnopyranoside [CPD:C17522], Mallogenin-3-O-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside, Panogenin-3-O-alpha-L-rhamnopyranoside [CPD:C17523], Panogenin-3-O-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside, Coroglaucigenin-3-O-L-rhamnopyranoside [CPD:C17524], Coroglaucigenin-3-O-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside, Corotoxigenin-3-O-alpha-L-rhamnopyranoside [CPD:C17525], Corotoxigenin-3-O-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside [CPD:C17526], Rottlerin [CPD:C10721], (+)-Catechin [CPD:C06562], (+)-Gallocatechin [CPD:C12127]
SOURCE      Mallotus japonicus [TAX:29747]
EFFICACY    Anti-ulcerative, Intestinal regulator
COMMENT     Euphorbiaceae (spurge family) Mallotus japonicus bark
            Major component: Bergenin [CPD:C09919]
DBLINKS     PubChem: 17398099
///
ENTRY       D04418            Mixture   Drug
NAME        Pipethanate hydrochloride and mallotus japonics extract;
            Irricolon M (TN)
COMPONENT   Pipethanate hydrochloride [DR:D01521], Mallotus bark extruct [DR:D04417]
EFFICACY    Prokinetic
DBLINKS     PubChem: 17398100
///
ENTRY       D04420                      Drug
NAME        Helium (USP)
FORMULA     He
EXACT_MASS  4.0026
MOL_WEIGHT  4.0026
REMARK      ATC code: V03AN03
            Product: D04420<US>
EFFICACY    Medical gases (diluent for)
DBLINKS     CAS: 7440-59-7
            PubChem: 47206296
            NIKKAJI: J3.101A
ATOM        1
            1   Z   He   19.8800  -13.5100
BOND        0
///
ENTRY       D04421                      Drug
NAME        Hemoglobin crosfumaril (USAN/INN);
            HemAssist (TN)
REMARK      ATC code: B05AA08
EFFICACY    Blood flow increasing
COMMENT     Perfusion deficit disorders treatment
DBLINKS     CAS: 142261-03-8
            PubChem: 47206297
///
ENTRY       D04422                      Drug
NAME        Hemoglobin glutamer-200 (bovine) (USAN);
            Oxyglobin solution (TN)
REMARK      ATC code: B05AA10
            Chemical structure group: DG00182
EFFICACY    Replenisher (hemoglobin)
COMMENT     Oxygen carrier for veterinary use
DBLINKS     CAS: 192230-37-8
            PubChem: 47206298
///
ENTRY       D04423                      Drug
NAME        Hemoglobin glutamer-250 (bovine) (USAN);
            Hemopure (TN)
REMARK      ATC code: B05AA10
            Chemical structure group: DG00182
EFFICACY    Replenisher (hemoglobin)
COMMENT     Oxygen carrier and blood substitute for human use
DBLINKS     CAS: 192230-36-7
            PubChem: 47206299
///
ENTRY       D04424            Mixture   Drug
NAME        Potassium phosphate, dibasic, potassium chloride, calcium chloride hydrate, sodium chloride and magnesium chloride;
            Saliveht (TN)
COMPONENT   Potassium phosphate, dibasic [DR:D02403], Potassium chloride [DR:D02060], Calcium chloride hydrate [DR:D02256], Sodium chloride [DR:D02056], Magnesium chloride [DR:D04834]
REMARK      Therapeutic category: 2399
            Product: D04424<JP>
EFFICACY    Artificial saliva
DBLINKS     PubChem: 17398101
///
ENTRY       D04425            Mixture   Drug
NAME        Diphenhydramine salicylate, hydrocortisone acetate, benzalkonium chloride and chlorhexidine hydrochloride;
            Despa (TN)
COMPONENT   Diphenhydramine salicylate [DR:D02419], Hydrocortisone acetate [DR:D00165], Benzalkonium chloride [DR:D00857], Chlorhexidine hydrochloride [DR:D01345]
REMARK      Therapeutic category: 2399
            Product: D04425<JP>
EFFICACY    Antistomatitis
DBLINKS     PubChem: 17398102
///
ENTRY       D04426                      Drug
NAME        Hemoglobin raffimer (USAN);
            Hemolink (TN)
REMARK      ATC code: B05AA09
EFFICACY    Blood substitute
COMMENT     Blood substitute, human derived hemoglobin based oxygen carrier (HBOC)
DBLINKS     CAS: 197462-97-8
            PubChem: 47206300
///
ENTRY       D04427                      Drug
NAME        Heparin calcium (JP18);
            Nadroparin calcium (INN);
            Calciparin;
            Calciparine (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 3334
            ATC code: B01AB01 B01AB06 C05BA03 S01XA14
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator, Platelet aggregation inhibitor
COMMENT     Low molecular weight heparin (LMWH)
            Calcium salt of depolymerized heparin
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 37270-89-6
            PubChem: 17398103
///
ENTRY       D04429                      Drug
NAME        Follitropin alfa (genetical recombination) (JAN);
            Follitropin alfa;
            Gonale-F (TN)
FORMULA     C437H682N122O134S13
EXACT_MASS  10198.6672
MOL_WEIGHT  10205.673
REMARK      Therapeutic category: 2413
            ATC code: G03GA05
            Product: D04429<JP/US>
EFFICACY    Ovulation inducing agent, Follicle stimulating hormone receptor agonist
COMMENT     Componet of Follitropin alfa/beta [DR:D06400]
TARGET      FSHR [HSA:2492] [KO:K04247]
DBLINKS     CAS: 56832-30-5
            PubChem: 17398105
///
ENTRY       D04430                      Drug
NAME        Follitropin beta (genetical recombination) (JAN);
            Follistim (TN);
            Puregon (TN)
FORMULA     C538H833N145O171S13
EXACT_MASS  12476.7313
MOL_WEIGHT  12485.0845
REMARK      ATC code: G03GA06
EFFICACY    Ovulation inducing agent, Follicle stimulating hormone receptor agonist
COMMENT     Componet of Follitropin alfa/beta [DR:D06400]
TARGET      FSHR [HSA:2492] [KO:K04247]
DBLINKS     CAS: 110909-60-9
            PubChem: 17398106
///
ENTRY       D04431                      Drug
NAME        Hepatitis B immune globulin (USP);
            Hepatitis B immnoglobulin;
            Bayhep B (TN);
            Fovepta (TN)
REMARK      ATC code: J06BB04
            Product: D04431<US>
EFFICACY    Immunizing agent (passive), Prophylactic (hepatitis B)
  DISEASE   Hepatitis B [DS:H00412]
DBLINKS     PubChem: 47206301
///
ENTRY       D04432                      Drug
NAME        Hepatitis B virus vaccine inactivated;
            Engerix-B (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07BC01
EFFICACY    Active immunization (hepatitis B)
INTERACTION  
DBLINKS     PubChem: 47206302
///
ENTRY       D04433                      Drug
NAME        Hetaflur (USAN/INN)
FORMULA     C16H35N. HF
EXACT_MASS  261.2832
MOL_WEIGHT  261.4621
EFFICACY    Dental caries prophylactic
DBLINKS     CAS: 3151-59-5
            PubChem: 47206303
            LigandBox: D04433
            NIKKAJI: J334.945D
ATOM        18
            1   C1a C    33.9142  -15.9600
            2   C1b C    35.1266  -15.2600
            3   C1b C    36.3391  -15.9600
            4   C1b C    37.5515  -15.2600
            5   N1a N    38.7639  -15.9600
            6   X   F    42.5602  -15.9600
            7   C1b C    35.1266  -15.2600
            8   C1b C    36.3391  -15.9600
            9   C1b C    35.1266  -15.2600
            10  C1b C    36.3391  -15.9600
            11  C1b C    35.1266  -15.2600
            12  C1b C    36.3391  -15.9600
            13  C1b C    35.1266  -15.2600
            14  C1b C    36.3391  -15.9600
            15  C1b C    35.1266  -15.2600
            16  C1b C    36.3391  -15.9600
            17  C1b C    35.1266  -15.2600
            18  C1b C    36.3391  -15.9600
BOND        16
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18   4 1
BRACKET     1    35.0700  -16.5200   35.0700  -14.9100
            1    36.7500  -14.9800   36.7500  -16.5900
            1  7
  ORIGINAL  1    2   3
  REPEAT    1    7   8   9  10  11  12  13  14  15  16  17  18
///
ENTRY       D04434                      Drug
NAME        Heteronium bromide (USAN/INN)
FORMULA     C18H22NO3S. Br
EXACT_MASS  411.0504
MOL_WEIGHT  412.3412
EFFICACY    Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 7247-57-6
            PubChem: 47206304
            LigandBox: D04434
ATOM        24
            1   C1d C    25.2230  -28.2573
            2   C7a C    24.0900  -28.8946
            3   O7a O    22.8861  -28.2573
            4   O6a O    24.0900  -30.3109
            5   C1y C    21.6114  -28.9655
            6   C1x C    20.5327  -28.1865
            7   C1x C    21.2107  -30.3313
            8   N2y N    19.3754  -28.9778 #+
            9   C1x C    19.8492  -30.2917
            10  C8y C    26.4415  -28.9791
            11  S2x S    26.8806  -30.3071
            12  C8x C    28.2818  -30.3037
            13  C8x C    28.7114  -28.9699
            14  C8x C    27.5758  -28.1492
            15  C8y C    25.2230  -26.8410
            16  C8x C    26.4495  -26.1328
            17  C8x C    26.4495  -24.7165
            18  C8x C    25.2230  -24.0083
            19  C8x C    23.9965  -24.7165
            20  C8x C    23.9965  -26.1328
            21  O1a O    26.3079  -27.4075
            22  C1a C    18.1488  -28.2697
            23  C1a C    18.1488  -29.6859
            24  X   Br   18.7079  -31.4440 #-
BOND        25
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    1  21 1
            24    8  22 1
            25    8  23 1
///
ENTRY       D04435                      Drug
NAME        Hexafluorenium bromide (USAN);
            Hexafluronium bromide (INN);
            Mylaxen (TN)
FORMULA     C36H42N2. 2Br
EXACT_MASS  660.1715
MOL_WEIGHT  662.5401
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC05
EFFICACY    Skeletal muscle relaxant
COMMENT     Synergist (succinylcholine)
TARGET      BCHE [HSA:590] [KO:K01050]
INTERACTION  
DBLINKS     CAS: 317-52-2
            PubChem: 47206305
            LigandBox: D04435
            NIKKAJI: J489.795A
ATOM        40
            1   C8y C    18.2000  -13.7900
            2   C8y C    19.6000  -13.7900
            3   C8y C    20.0200  -12.4600
            4   C1y C    18.9000  -11.6200
            5   C8y C    17.7800  -12.4600
            6   C8x C    20.5100  -14.8400
            7   C8x C    21.9100  -14.5600
            8   C8x C    22.3300  -13.2300
            9   C8x C    21.4200  -12.1800
            10  C8x C    16.3800  -12.1800
            11  C8x C    15.4700  -13.2300
            12  C8x C    15.8900  -14.5600
            13  C8x C    17.2900  -14.8400
            14  N1d N    18.9000  -10.2200 #+
            15  C1a C    17.7100   -9.5200
            16  C1b C    20.0900   -9.5200
            17  C1a C    17.7100  -10.9200
            18  C1b C    21.2800  -10.2200
            19  C1b C    22.4700   -9.5200
            20  C1b C    23.6600  -10.2200
            21  C1b C    24.8500   -9.5200
            22  C1b C    26.0400  -10.2200
            23  N1d N    27.2300   -9.5200 #+
            24  C1a C    28.6300  -10.2200
            25  C1y C    27.2300   -8.1200
            26  C1a C    28.6300   -8.8200
            27  C8y C    27.9300   -5.9500
            28  C8y C    26.5300   -5.9500
            29  C8y C    26.1100   -7.2800
            30  C8y C    28.3500   -7.2800
            31  C8x C    29.7169   -7.5824
            32  C8x C    30.6623   -6.5498
            33  C8x C    30.2423   -5.2198
            34  C8x C    28.8754   -4.9174
            35  C8x C    25.5846   -4.9174
            36  C8x C    24.2177   -5.2198
            37  C8x C    23.7977   -6.5498
            38  C8x C    24.7431   -7.5824
            39  X   Br   18.6900   -8.1200 #-
            40  X   Br   27.0900  -11.5500 #-
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    3   9 2
            11    5  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    1  13 2
            16    4  14 1
            17   14  15 1
            18   14  16 1
            19   14  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
            29   27  28 1
            30   28  29 1
            31   29  25 1
            32   25  30 1
            33   27  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   27  34 2
            39   28  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   29  38 2
///
ENTRY       D04436                      Drug
NAME        Hexaminolevulinate hydrochloride (USAN);
            Cysview (TN)
FORMULA     C11H21NO3. HCl
EXACT_MASS  251.1288
MOL_WEIGHT  251.7503
REMARK      ATC code: V04CX06
            Product: D04436<US>
EFFICACY    Diagnostic aid (contrast medium, bladder), Photosensitizer
COMMENT     Diagnosis of bladder cancer
DBLINKS     CAS: 140898-91-5
            PubChem: 47206306
            LigandBox: D04436
ATOM        16
            1   C1a C    11.6649  -16.4500
            2   C1b C    12.8773  -15.7500
            3   C1b C    14.0897  -16.4500
            4   C1b C    15.3022  -15.7500
            5   C1b C    16.5146  -16.4500
            6   C1b C    17.7271  -15.7500
            7   O7a O    18.9396  -16.4500
            8   C7a C    20.1520  -15.7500
            9   C1b C    21.3645  -16.4500
            10  C1b C    22.5769  -15.7500
            11  C5a C    23.7893  -16.4500
            12  C1b C    25.0018  -15.7500
            13  O6a O    20.1519  -14.3500
            14  O5a O    23.7892  -17.8500
            15  N1a N    26.2053  -16.4450
            16  X   Cl   30.2400  -16.4500
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    8  13 2
            13   11  14 2
            14   12  15 1
///
ENTRY       D04437                      Drug
NAME        Hexedine (USAN/INN);
            Sterisol (TN)
FORMULA     C22H45N3
EXACT_MASS  351.3613
MOL_WEIGHT  351.6128
EFFICACY    Antibacterial
DBLINKS     CAS: 5980-31-4
            PubChem: 47206307
            LigandBox: D04437
            NIKKAJI: J8.323B
ATOM        25
            1   C1z C    13.0200  -10.0100
            2   N1y N    14.4200  -10.0100
            3   C1x C    14.8526   -8.6785
            4   N1y N    13.7200   -7.8556
            5   C1x C    12.5874   -8.6785
            6   C1x C    12.5874  -11.3415
            7   N1y N    13.7200  -12.1644
            8   C1x C    14.8526  -11.3415
            9   C1a C    11.6200  -10.0100
            10  C1b C    13.7200   -6.4400
            11  C1c C    14.9324   -5.7400
            12  C1b C    16.1279   -6.4304
            13  C1b C    13.7200  -13.5800
            14  C1c C    14.9324  -14.2800
            15  C1b C    16.1279  -13.5896
            16  C1b C    14.9325  -15.6798
            17  C1a C    16.1281  -16.3702
            18  C1b C    17.3153  -14.2751
            19  C1b C    18.5065  -13.5871
            20  C1a C    19.6960  -14.2738
            21  C1b C    14.9325   -4.3402
            22  C1a C    16.1281   -3.6498
            23  C1b C    17.3153   -5.7449
            24  C1b C    18.5065   -6.4329
            25  C1a C    19.6960   -5.7462
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    1   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14    7  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   11  21 1
            23   21  22 1
            24   12  23 1
            25   23  24 1
            26   24  25 1
///
ENTRY       D04438                      Drug
NAME        Hexobendine (USAN/INN)
FORMULA     C30H44N2O10
EXACT_MASS  592.2996
MOL_WEIGHT  592.6778
REMARK      ATC code: C01DX06
EFFICACY    Vasodilator
DBLINKS     CAS: 54-03-5
            PubChem: 47206308
            LigandBox: D04438
            NIKKAJI: J4.149A
ATOM        42
            1   C8y C    11.4800  -17.9200
            2   C8y C    11.4800  -19.3200
            3   C8y C    12.6924  -20.0200
            4   C8x C    13.9049  -19.3200
            5   C8y C    13.9049  -17.9200
            6   C8x C    12.6924  -17.2200
            7   O2a O    10.2676  -17.2200
            8   O2a O    10.2676  -20.0200
            9   O2a O    12.6924  -21.4198
            10  C1a C    11.4632  -22.1297
            11  C1a C     9.0721  -19.3296
            12  C1a C     9.0721  -17.9104
            13  C7a C    15.1360  -17.2090
            14  O7a O    16.3412  -17.9047
            15  O6a O    15.1357  -15.8201
            16  C1b C    17.5235  -17.2219
            17  C1b C    18.7175  -17.9112
            18  C1b C    19.9054  -17.2252
            19  N1c N    21.0965  -17.9129
            20  C1b C    22.2859  -17.2261
            21  C1a C    21.0967  -19.3197
            22  C1b C    23.4762  -17.9134
            23  N1c N    24.6661  -17.2263
            24  C1b C    25.8562  -17.9135
            25  C1a C    24.6661  -15.8202
            26  C1b C    27.0461  -17.2264
            27  C1b C    28.2362  -17.9135
            28  O7a O    29.4261  -17.2264
            29  C7a C    30.6162  -17.9135
            30  C8y C    31.8061  -17.2264
            31  O6a O    30.6163  -19.3198
            32  C8x C    32.9962  -17.9135
            33  C8y C    34.2086  -17.2135
            34  C8y C    34.2087  -15.8135
            35  C8y C    33.0186  -15.1264
            36  C8x C    31.8061  -15.8264
            37  O2a O    35.4398  -17.9245
            38  O2a O    35.4342  -15.1058
            39  O2a O    33.0185  -13.7202
            40  C1a C    34.2470  -13.0107
            41  C1a C    36.6420  -15.8031
            42  C1a C    36.6393  -17.2320
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11    8  11 1
            12    7  12 1
            13    5  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   24  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   29  31 2
            32   30  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   30  36 1
            38   33  37 1
            39   34  38 1
            40   35  39 1
            41   39  40 1
            42   38  41 1
            43   37  42 1
///
ENTRY       D04439                      Drug
NAME        Hexylene glycol (NF)
FORMULA     C6H14O2
EXACT_MASS  118.0994
MOL_WEIGHT  118.1742
EFFICACY    Pharmaceutic aid (humectant, solvent)
DBLINKS     CAS: 107-41-5
            PubChem: 47206309
            LigandBox: D04439
            NIKKAJI: J3.614E
ATOM        8
            1   C1a C    14.7000  -14.9100
            2   C1d C    15.9124  -14.2100
            3   C1b C    17.1249  -14.9100
            4   C1c C    18.3373  -14.2100
            5   C1a C    19.5497  -14.9100
            6   O1a O    15.9124  -12.8102
            7   C1a C    14.6833  -13.5002
            8   O1a O    18.3373  -12.8100
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
///
ENTRY       D04440                      Drug
NAME        Salivary glands hormone;
            Parotin;
            Parotin (TN)
EFFICACY    Anticataract
DBLINKS     CAS: 1392-81-0
            PubChem: 47206310
            NIKKAJI: J9.990B
///
ENTRY       D04441                      Drug
NAME        Hexylresorcinol (USP)
FORMULA     C12H18O2
EXACT_MASS  194.1307
MOL_WEIGHT  194.2701
REMARK      ATC code: R02AA12
EFFICACY    Anthelmintic, Antiseptic
DBLINKS     CAS: 136-77-6
            PubChem: 47206311
            LigandBox: D04441
            NIKKAJI: J2.020F
ATOM        14
            1   C8x C    24.7944  -17.5000
            2   C8y C    24.7944  -16.1000
            3   C8x C    26.0068  -18.2000
            4   C8y C    27.2192  -17.5000
            5   C8y C    27.2192  -16.1000
            6   C8x C    26.0068  -15.4000
            7   O1a O    23.5819  -15.4000
            8   O1a O    28.4317  -15.4000
            9   C1b C    28.4317  -18.2000
            10  C1b C    29.6441  -17.5000
            11  C1b C    30.8565  -18.2000
            12  C1b C    32.0690  -17.5000
            13  C1b C    33.2814  -18.2000
            14  C1a C    34.4938  -17.5000
BOND        14
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     2   7 1
            8     5   8 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    4   9 1
///
ENTRY       D04444                      Drug
NAME        Histamine dihydrochloride (USAN);
            Ceplene (TN)
FORMULA     C5H9N3. 2HCl
EXACT_MASS  183.033
MOL_WEIGHT  184.0669
REMARK      Therapeutic category: 7290
            ATC code: L03AX14
            Product: D04444<JP>
            Product (mixture): D08806<JP>
EFFICACY    Diagnostic aid (control)
DBLINKS     CAS: 56-92-8
            PubChem: 47206314
            LigandBox: D04444
            NIKKAJI: J98.188E
ATOM        10
            1   C8x C    23.1585  -15.5543
            2   C8y C    22.7261  -16.8921
            3   N4x N    22.0250  -14.7305
            4   N5x N    21.3182  -16.8921
            5   C8x C    20.8858  -15.5543
            6   C1b C    23.9289  -17.5822
            7   C1b C    25.1360  -16.8833
            8   N1a N    26.3432  -17.5752
            9   X   Cl   29.1900  -15.3300
            10  X   Cl   29.1900  -15.3300
BOND        8
            1     2   4 1
            2     3   5 1
            3     4   5 2
            4     2   6 1
            5     1   2 2
            6     6   7 1
            7     1   3 1
            8     7   8 1
BRACKET     1    27.3700  -16.1700   27.3700  -14.2100
            1    30.1700  -14.2100   30.1700  -16.1700
            1  2
  ORIGINAL  1    9
  REPEAT    1   10
///
ENTRY       D04445                      Drug
NAME        Histamine phosphate (USP);
            Histamine phosphate (TN)
FORMULA     2H3PO4. C5H9N3
EXACT_MASS  307.0334
MOL_WEIGHT  307.1354
REMARK      ATC code: V04CG03
            Product: D04445<US>
EFFICACY    Stimulant (gastric secretory)
TARGET      HRH1 [HSA:3269] [KO:K04149]
            HRH2 [HSA:3274] [KO:K04150]
            HRH3 [HSA:11255] [KO:K04151]
DBLINKS     CAS: 51-74-1
            PubChem: 47206315
            ChEBI: 51193
            LigandBox: D04445
            NIKKAJI: J231.453C
ATOM        18
            1   C8x C     5.9385   -4.2843
            2   C8y C     5.5061   -5.6221
            3   N4x N     4.8050   -3.4605
            4   N5x N     4.0982   -5.6221
            5   C8x C     3.6658   -4.2843
            6   C1b C     6.7089   -6.3122
            7   C1b C     7.9160   -5.6133
            8   N1a N     9.1232   -6.3052
            9   P1b P    15.1900   -4.3400
            10  O1c O    15.1900   -2.9400
            11  O1c O    15.1900   -5.7400
            12  O1c O    16.6600   -4.3400
            13  O1c O    13.8600   -4.3400
            14  P1b P    15.1900   -4.3400
            15  O1c O    15.1900   -5.7400
            16  O1c O    16.6600   -4.3400
            17  O1c O    13.8600   -4.3400
            18  O1c O    15.1900   -2.9400
BOND        16
            1     2   4 1
            2     3   5 1
            3     4   5 2
            4     2   6 1
            5     1   2 2
            6     6   7 1
            7     1   3 1
            8     7   8 1
            9     9  11 1
            10    9  12 1
            11    9  13 1
            12    9  10 2
            13   14  15 1
            14   14  16 1
            15   14  17 1
            16   14  18 2
BRACKET     1    12.1100   -6.5800   12.1100   -2.3100
            1    18.2700   -2.3100   18.2700   -6.5800
            1  2
  ORIGINAL  1    9  11  12  13  10
  REPEAT    1   14  15  16  17  18
///
ENTRY       D04446            Mixture   Drug
NAME        Betamethasone acetate and betamethasone sodium phosphate;
            Celestone soluspan (TN);
            Rinderon (TN)
COMPONENT   Betamethasone acetate [DR:D01402], Betamethasone sodium phosphate [DR:D00972]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2454
            Product: D04446<JP/US>
EFFICACY    Anti-inflammatory
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17398107
///
ENTRY       D04447            Mixture   Drug
NAME        Betamethasone and d-chlorpheniramine maleate;
            Celestamine (TN)
COMPONENT   Betamethasone [DR:D00244], d-Chlorpheniramine maleate [DR:D00668]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2459
            ATC code: R06AB54
            Product: D04447<JP>
EFFICACY    Anti-inflammatory
COMMENT     Betamethasone is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17398108
///
ENTRY       D04448                      Drug
NAME        Histoplasmin
EFFICACY    Diagnostic aid (dermal reactivity indicator)
DBLINKS     CAS: 9008-05-3
            PubChem: 47206316
///
ENTRY       D04450                      Drug
NAME        Homosalate (USP/INN);
            Eusolex (TN)
FORMULA     C16H22O3
EXACT_MASS  262.1569
MOL_WEIGHT  262.3441
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 118-56-9
            PubChem: 47206318
            LigandBox: D04450
            NIKKAJI: J5.301E
ATOM        19
            1   C8x C    11.2000  -18.0600
            2   C8x C    11.2000  -19.4600
            3   C8x C    12.4124  -20.1600
            4   C8x C    13.6249  -19.4600
            5   C8y C    13.6249  -18.0600
            6   C8y C    12.4124  -17.3600
            7   O1a O    12.4124  -15.9602
            8   C7a C    14.8560  -17.3490
            9   O7a O    16.0612  -18.0447
            10  O6a O    14.8557  -15.9601
            11  C1y C    17.2435  -17.3619
            12  C1x C    18.4375  -18.0512
            13  C1z C    19.6499  -17.3512
            14  C1x C    19.6499  -15.9512
            15  C1y C    18.4560  -15.2619
            16  C1x C    17.2435  -15.9619
            17  C1a C    18.4559  -13.8602
            18  C1a C    19.6499  -18.7512
            19  C1a C    21.0499  -17.3512
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   15  17 1
            19   13  18 1
            20   13  19 1
///
ENTRY       D04451            Mixture   Drug
NAME        Testosterone enanthate, testosterone propionate and estradiol dipropionate;
            Esjin (TN)
COMPONENT   Testosterone enanthate [DR:D00958], Testosterone propionate [DR:D00959], Estradiol dipropionate [DR:D01617]
REMARK      ATC code: G03EA02
EFFICACY    Replenisher (hormone)
DBLINKS     PubChem: 17398109
///
ENTRY       D04452                      Drug
NAME        Hoquizil hydrochloride (USAN)
FORMULA     C19H26N4O5. HCl
EXACT_MASS  426.167
MOL_WEIGHT  426.8945
EFFICACY    Bronchodilator
DBLINKS     CAS: 23256-28-2
            PubChem: 47206319
            LigandBox: D04452
            NIKKAJI: J244.542E
ATOM        29
            1   C8y C    15.1200  -17.8500
            2   C8y C    15.1200  -19.2500
            3   C8x C    13.9300  -19.9500
            4   C8y C    12.6700  -19.2500
            5   C8y C    12.6700  -17.8500
            6   C8x C    13.9300  -17.1500
            7   C8y C    11.4800  -19.9500
            8   N5x N    10.2900  -19.2500
            9   C8x C    10.2900  -17.8500
            10  N5x N    11.4800  -17.1500
            11  O2a O    16.3100  -17.1500
            12  C1a C    17.5700  -17.8500
            13  C1a C    17.5700  -19.2500
            14  O2a O    16.3100  -19.9500
            15  N1y N    11.4800  -21.3500
            16  C1x C    10.2676  -22.0500
            17  C1x C    10.2676  -23.4500
            18  N1y N    11.4800  -24.1500
            19  C1x C    12.6924  -23.4500
            20  C1x C    12.6924  -22.0500
            21  C7a C    11.4800  -25.5500
            22  O6a O    10.2676  -26.2500
            23  O7a O    12.6924  -26.2500
            24  C1b C    13.8879  -25.5596
            25  C1d C    15.0753  -26.2451
            26  C1a C    16.2708  -26.9353
            27  C1a C    15.7666  -25.0473
            28  O1a O    14.3671  -27.4721
            29  X   Cl   20.0200  -23.2400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16    7  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1
///
ENTRY       D04453            Mixture   Drug
NAME        Testosterone enanthate, Testosterone propionate and estradiol valerate;
            Bothermon (TN)
COMPONENT   Testosterone enanthate [DR:D00958], Testosterone propionate [DR:D00959], Estradiol valerate [DR:D01413]
REMARK      ATC code: G03EA02
EFFICACY    Replenisher (hormone)
DBLINKS     PubChem: 17398110
///
ENTRY       D04454            Mixture   Drug
NAME        Testosterone enanthate and estradiol valerate;
            Primodian (TN)
COMPONENT   Testosterone enanthate [DR:D00958], Estradiol valerate [DR:D01413]
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 2481
            ATC code: G03EA02
            Product: D04454<JP>
EFFICACY    Replenisher (hormone)
INTERACTION  
DBLINKS     PubChem: 17398111
///
ENTRY       D04455                      Drug
NAME        Hyaluronidase (Ovine) (USP);
            HYO 6A;
            Vitrase (TN)
SEQUENCE    LDFRAPPLIS NTSFLWAWNA PAERCVKIFK LPPDLRLFSV KGSPQKSATG QFITLFYADR
            LGYYPHIDEK TGNTVYGGIP QLGNLKNHLE KAKKDIAYYI PNDSVGLAVI DWENWRPTWA
            RNWKPKDVYR DESVELVLQK NPQLSFPEAS KIAKVDFETA GKSFMQETLK LGKLLRPNHL
            WGYYLFPDCY NHNYNQPTYN GNCSDLEKRR NDDLDWLWKE STALFPSVYL NIKLKSTPKA
            AFYVRNRVQE AIRLSKIASV ESPLPVFVYH RPVFTDGSST YLSQGDLVNS VGEIVALGAS
            GIIMWGSLNL SLTMQSCMNL GNYLNTTLNP YIINVTLAAK MCSQVLCHDE GVCTRKQWNS
            SDYLHLNPMN FAIQTGKGGK YTVPGKVTLE DLQTFSDKFY CSCYANINCK KRVDIKNVHS
            VNVCMAEDIC IEGPVKLQPS DHSSSQNEAS TTTVSSISPS TTATTVSPCT PEKQSPECLK
            VRCLEAIANV TQTGCQGVKW KNTSSQSSIQ NIKNQTTY
  TYPE      Peptide
REMARK      ATC code: B06AA03
            Chemical structure group: DG00190
            Product (DG00190): D04455<US> D04456<US> D06604<US>
EFFICACY    Adjuvant (spreading)
COMMENT     Hyaluronidase [KO:K01197] [EC:3.2.1.35]
DBLINKS     CAS: 488712-31-8
            PubChem: 47206320
///
ENTRY       D04456                      Drug
NAME        Hyaluronidase (JAN/INN);
            Amphadase (TN)
REMARK      ATC code: B06AA03
            Chemical structure group: DG00190
            Product (DG00190): D04455<US> D04456<US> D06604<US>
            Product (mixture): D11934<US> D11967<JP/US>
EFFICACY    Adjuvant (spreading)
COMMENT     Hyaluronidase [KO:K01197] [EC:3.2.1.35]
DBLINKS     CAS: 9001-54-1
            PubChem: 47206321
            NIKKAJI: J209.195J
///
ENTRY       D04457            Mixture   Drug
NAME        Hydroxyprogesterone caproate and estradiol dipropionate;
            EP Hormone (TN)
COMPONENT   Hydroxyprogesterone caproate [DR:D00949], Estradiol dipropionate [DR:D01617]
REMARK      ATC code: G03FA02
EFFICACY    Menstruation disorder agent
INTERACTION  
DBLINKS     PubChem: 17398112
///
ENTRY       D04458                      Drug
NAME        Hydralazine polistirex (USAN)
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
             DG02046  Hydrazinophthalazine derivative
            Metabolizing enzyme substrate
             DG02928  NAT substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: C02DB02
            Chemical structure group: DG00261
            Product (DG00261): D01302<JP/US>
EFFICACY    Antihypertensive
COMMENT     Hydrazinophthalazine derivative
TARGET      AOC3 [HSA:8639] [KO:K00276]
METABOLISM  Enzyme: NAT [HSA:9 10]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     PubChem: 47206322
///
ENTRY       D04459            Mixture   Drug
NAME        Progesterone and estradiol;
            Lutes (TN)
COMPONENT   Progesterone [DR:D00066], (Estradiol benzoate [DR:D01953] | Estradiol [DR:D00105] | Estradiol valerate [DR:D01413])
REMARK      ATC code: G03FA04
            Product: D04459<US>
EFFICACY    Menstruation disorder agent, Replenisher (hormone)
INTERACTION  
DBLINKS     PubChem: 17398113
///
ENTRY       D04460            Mixture   Drug
NAME        Ethinylestradiol and ethynodiol diacetate;
            Edulen (TN);
            Zovia (TN)
COMPONENT   Ethinylestradiol [DR:D00554], Ethynodiol diacetate [DR:D01294]
REMARK      ATC code: G03AA01 G03FA06
            Product: D04460<US>
EFFICACY    Contraceptive
COMMENT     Combination of estrogen and progestin
INTERACTION  
DBLINKS     PubChem: 17398114
///
ENTRY       D04461                      Drug
NAME        Hydrocodone polistirex (USAN)
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R05DA03
            Chemical structure group: DG01075
            Product (DG01075): D03725<US>
            Product (mixture): D11075<US> D11076<US>
EFFICACY    Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2B6 [HSA:1555], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     PubChem: 47206323
///
ENTRY       D04462            Mixture   Drug
NAME        Norethisterone and mestranol;
            Necon (TN)
COMPONENT   Norethisterone [DR:D00182], Mestranol [DR:D00575]
REMARK      ATC code: G03FA01 G03FB05
EFFICACY    Menstruation disorder agent
INTERACTION  
DBLINKS     PubChem: 17398115
///
ENTRY       D04463            Mixture   Drug
NAME        Norgestrel and ethinylestradiol tablets (JP18);
            Low-ogestrel (TN);
            Planovar (TN)
COMPONENT   Norgestrel [DR:D00954], Ethinylestradiol [DR:D00554]
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2482
            ATC code: G03AA06 G03FA10 G03FB01
            Product: D04463<JP/US>
EFFICACY    Contraceptive, Menstruation disorder agent
COMMENT     Combination of estrogen and progestin
            Ethinylestradiol is a substrate for CYP3A4, CYP2C9 and CYP2C19.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     PubChem: 17398116
///
ENTRY       D04464            Mixture   Drug
NAME        Chlormadinone acetate and mestranol;
            Lutedion (TN)
COMPONENT   Chlormadinone acetate [DR:D01299], Mestranol [DR:D00575]
REMARK      ATC code: G03AA15 G03FB03
EFFICACY    Menstruation disorder agent
COMMENT     Combination of estrogen and progestin
INTERACTION  
DBLINKS     PubChem: 17398117
///
ENTRY       D04465            Mixture   Drug
NAME        Hydroxyprogesterone caproate and estradiol benzoate;
            Lutes (TN)
COMPONENT   Hydroxyprogesterone caproate [DR:D00949], Estradiol benzoate [DR:D01953]
REMARK      Therapeutic category: 2482
            ATC code: G03FA02
            Product: D04465<JP>
EFFICACY    Replenisher (hormone)
INTERACTION  
DBLINKS     PubChem: 17398118
///
ENTRY       D04466            Mixture   Drug
NAME        Mestranol and lynestrenol;
            Lo-Lyndiol (TN)
COMPONENT   Mestranol [DR:D00575], Lynestrenol [DR:D01580]
REMARK      ATC code: G03FA07 G03FB02
EFFICACY    Menstruation disorder agent
INTERACTION  
DBLINKS     PubChem: 17398119
///
ENTRY       D04467                      Drug
NAME        Hydrocortisone hemisuccinate (USP)
FORMULA     C25H34O8. H2O
EXACT_MASS  480.2359
MOL_WEIGHT  480.5479
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 83784-20-7
            PubChem: 47206324
            LigandBox: D04467
ATOM        34
            1   C1y C    22.3791  -17.5210
            2   C1y C    21.1944  -18.2037
            3   C1z C    22.3791  -16.1553
            4   C1x C    24.7485  -17.5210
            5   C1y C    20.0097  -17.5210
            6   C1x C    21.1827  -19.5753
            7   C1z C    23.5697  -15.4667
            8   C1x C    21.1944  -15.4667
            9   C1a C    22.3733  -14.7838
            10  C1x C    24.7485  -16.1553
            11  C1z C    18.8192  -18.2037
            12  C1y C    20.0097  -16.1553
            13  C1x C    20.0097  -20.2580
            14  C5a C    23.5755  -14.1011
            15  O1a O    24.9120  -15.0932
            16  C2y C    18.8192  -19.5753
            17  C1x C    17.6402  -17.5210
            18  C1a C    18.8075  -16.8381
            19  O1a O    18.8192  -15.4667
            20  C1b C    24.7544  -13.4182
            21  O5a O    22.3850  -13.4182
            22  C2x C    17.6402  -20.2580
            23  C1x C    16.4498  -18.2037
            24  O7a O    25.9449  -14.1068
            25  C5x C    16.4498  -19.5753
            26  O5x O    15.2651  -20.2580
            27  C7a C    27.1456  -13.4077
            28  C1b C    28.3515  -14.0989
            29  C1b C    29.5573  -13.4008
            30  C6a C    30.7632  -14.0918
            31  O6a O    27.1409  -12.0115
            32  O6a O    31.9702  -13.3898
            33  O6a O    30.6972  -15.4695
            34  O0  O    30.5200  -18.2000
BOND        36
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     6  13 1
            7     7  14 1 #Up
            8     7  15 1 #Down
            9    11  16 1
            10   11  17 1
            11   11  18 1 #Up
            12   12  19 1 #Up
            13   14  20 1
            14   14  21 2
            15   16  22 2
            16   17  23 1
            17   20  24 1
            18   22  25 1
            19   25  26 2
            20    7  10 1
            21    8  12 1
            22   13  16 1
            23   23  25 1
            24   24  27 1
            25    1   2 1
            26   27  28 1
            27    1   3 1
            28   28  29 1
            29    1   4 1
            30   29  30 1
            31    2   5 1
            32   27  31 2
            33    2   6 1
            34    3   7 1
            35   30  32 1
            36   30  33 2
///
ENTRY       D04470            Mixture   Drug
NAME        Dilute iodine tincture (JP18);
            Dilute iodine tincture (TN)
COMPONENT   Iodine [DR:D00108], Potassium iodine [DR:D01016], (70 percent Alcohol [DR:D00068] | Isopropanol [DR:D00137] | Methylated alcohol)
REMARK      Therapeutic category: 2612
            ATC code: D08AG03
            Chemical structure group: DG00425
            Product (DG00425): D00108<JP> D04470<JP> D04723<JP>
EFFICACY    Disinfectant (topical)
INTERACTION  
DBLINKS     PubChem: 47206326
///
ENTRY       D04471            Mixture   Drug
NAME        Ethinylestradiol and methylestrenolone;
            EP (TN)
COMPONENT   Ethinylestradiol [DR:D00554], Methylestrenolone [CPD:C14491]
EFFICACY    Menstruation disorder agent
DBLINKS     PubChem: 17398120
///
ENTRY       D04472            Mixture   Drug
NAME        Pregnenolone, androstenedione, testosterone, estrone and dried thyroide;
            Metharmon-F (TN)
COMPONENT   Pregnenolone [DR:D00143], Androstenedione [DR:D00051], Testosterone [DR:D00075], Estrone [DR:D00067], Dried thyroide [DR:D01012]
REMARK      ATC code: G03EA02
EFFICACY    Replenisher (hormone)
DBLINKS     PubChem: 17398121
///
ENTRY       D04473                      Drug
NAME        Hydroxyamphetamine hydrobromide (USP);
            Paredrine (TN)
FORMULA     C9H13NO. HBr
EXACT_MASS  231.0259
MOL_WEIGHT  232.1176
SOURCE      Senegalia berlandieri (Acacia berlandieri) [TAX:138013]
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      Product (mixture): D11625<US>
EFFICACY    Mydriatic
COMMENT     Adrenergic (ophthalmic)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 306-21-8
            PubChem: 47206327
            LigandBox: D04473
            NIKKAJI: J2.205.706E
ATOM        12
            1   C8x C    13.7900  -16.8000
            2   C8y C    13.7900  -18.2000
            3   C8x C    15.0024  -18.9000
            4   C8x C    16.2149  -18.2000
            5   C8y C    16.2149  -16.8000
            6   C8x C    15.0024  -16.1000
            7   O1a O    12.5776  -18.9000
            8   C1b C    17.4460  -16.0890
            9   C1c C    18.6512  -16.7847
            10  C1a C    19.8335  -16.1019
            11  N1a N    18.6516  -18.1996
            12  X   Br   23.1700  -18.2700
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
///
ENTRY       D04474                      Drug
NAME        Hydroxyethyl cellulose (JP18/NF);
            Cellosize (TN)
REMARK      Product (mixture): D07703<JP>
EFFICACY    Pharmaceutic aid (suspending, viscosity-increasing)
DBLINKS     CAS: 9004-62-0
            PubChem: 47206328
            ChEBI: 85249
            NIKKAJI: J2.056.551I
///
ENTRY       D04475                      Drug
NAME        Insulin aspart (USP/INN);
            Insulin aspart (genetical recombination) (JP18);
            Insulin aspart (genetical recombination) [Insulin aspart biosimilar 1] (JAN);
            Insulin X 14;
            NovoRapid (TN);
            Novolog (TN)
FORMULA     C256H381N65O79S6
EXACT_MASS  5821.6118
MOL_WEIGHT  5825.5424
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Asp Lys Thr
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01796  Insulin analog, fast-acting
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Therapeutic category: 2492
            ATC code: A10AB05 A10AD05
            Product: D04475<JP/US>
            Product (mixture): D10570<JP>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     insulin analog
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 116094-23-6
            PubChem: 17398122
///
ENTRY       D04476                      Drug
NAME        Hydroxyphenamate (USAN);
            Oxyfenamate (INN)
FORMULA     C11H15NO3
EXACT_MASS  209.1052
MOL_WEIGHT  209.2417
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 50-19-1
            PubChem: 47206329
            LigandBox: D04476
            NIKKAJI: J4.098C
ATOM        15
            1   C8x C    11.2700  -16.9400
            2   C8x C    11.2700  -18.3400
            3   C8x C    12.4824  -19.0400
            4   C8x C    13.6949  -18.3400
            5   C8y C    13.6949  -16.9400
            6   C8x C    12.4824  -16.2400
            7   C1d C    14.9260  -16.2290
            8   C1b C    16.1312  -16.9247
            9   C1b C    14.9257  -14.8401
            10  O1a O    14.9260  -17.6290
            11  C1a C    16.1262  -14.1466
            12  O7a O    17.3135  -16.2419
            13  C7a C    18.5075  -16.9312
            14  N1a N    19.6954  -16.2452
            15  O6a O    18.5077  -18.3397
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    9  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
///
ENTRY       D04477                      Drug
NAME        Insulin lispro (USP/INN);
            Insulin lispro (genetical recombination) (JAN);
            Insulin lispro (genetical recombination) [Insulin lispro Biosimilar 1] (JAN);
            Insulin lispro-aabc;
            Humalog (TN);
            Lyumjev (TN)
FORMULA     C257H383N65O77S6
EXACT_MASS  5803.6376
MOL_WEIGHT  5807.5702
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Lys Pro Thr
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01796  Insulin analog, fast-acting
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Therapeutic category: 2492
            ATC code: A10AB04 A10AC04 A10AD04
            Product: D04477<JP/US>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     Insulin analog
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 133107-64-9
            PubChem: 17398123
///
ENTRY       D04478                      Drug
NAME        Hydroxypropyl cellulose (USP);
            Hydroxypropylcellulose (JP18);
            Low substituted hydroxypropylcellulose (JP18);
            Lacrisert (TN)
REMARK      Product: D04478<US>
EFFICACY    Protectant (topical), Pharmaceutic aid (emulsifying, tablet coating)
  DISEASE   Dry eye syndromes [DS:H01641]
DBLINKS     CAS: 9004-64-2
            PubChem: 47206330
            NIKKAJI: J257.400D
///
ENTRY       D04479                      Drug
NAME        Hyoscyamine hydrobromide (USP)
FORMULA     C17H23NO3. HBr
EXACT_MASS  369.094
MOL_WEIGHT  370.2814
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BA03
            Chemical structure group: DG00053
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 306-03-6
            PubChem: 47206331
            LigandBox: D04479
            NIKKAJI: J244.809B
ATOM        22
            1   C1x C    20.5572  -18.9601
            2   C1x C    20.8747  -17.7725
            3   C1y C    21.7506  -18.6484
            4   C1y C    22.0622  -17.4551
            5   N1y N    20.8218  -16.1559
            6   C1x C    23.6201  -18.6542
            7   C1x C    23.3614  -17.4609
            8   C1a C    20.7695  -14.7862
            9   C1y C    24.6429  -19.2010
            10  O7a O    25.6951  -20.1239
            11  C7a C    26.9238  -20.1181
            12  C1c C    27.5293  -19.0482
            13  O6a O    27.5116  -21.1939
            14  C8y C    28.7697  -19.0422
            15  C1b C    26.9120  -17.9841
            16  C8x C    29.3868  -20.1122
            17  C8x C    29.3752  -17.9723
            18  O1a O    27.5234  -16.9143
            19  C8x C    30.6214  -20.1064
            20  C8x C    30.6037  -17.9665
            21  C8x C    31.2269  -19.0364
            22  X   Br   34.0900  -19.1100
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     9  10 1 #Down
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21    4   5 1
            22    7   9 1
            23   20  21 1
///
ENTRY       D04480            Mixture   Drug
NAME        L-Glutamic acid, L-alanine and glycine;
            Paraprost (TN)
FORMULA     C5H9NO4. C3H7NO2. C2H5NO2
EXACT_MASS  311.1329
MOL_WEIGHT  311.289
COMPONENT   L-Glutamic acid [DR:D00007], L-Alanine [DR:D00012], Glycine [DR:D00011]
REMARK      Therapeutic category: 2519
            Product: D04480<JP>
EFFICACY    Antidysuria
DBLINKS     CAS: 8058-79-5
            PubChem: 17398124
            LigandBox: D04480
ATOM        21
            1   O6a O    27.7903  -15.7504
            2   N1a N    30.2152  -17.1505
            3   C1b C    30.2152  -15.7504
            4   C6a C    29.0027  -15.0504
            5   O6a O    29.0027  -13.6506
            6   O6a O    20.5107  -15.8911
            7   C6a C    21.7232  -15.1910
            8   C1c C    22.9358  -15.8911
            9   C1a C    24.1484  -15.1910
            10  O6a O    21.7232  -13.7912
            11  N1a N    22.9358  -17.2911
            12  O6a O    10.2907  -15.8204
            13  C1c C    12.7157  -15.8204
            14  C6a C    11.5031  -15.1204
            15  C1b C    15.1406  -15.8204
            16  C1b C    13.9281  -15.1204
            17  O6a O    17.5656  -15.8204
            18  C6a C    16.3531  -15.1204
            19  O6a O    11.5031  -13.7206
            20  O6a O    16.3531  -13.7207
            21  N1a N    12.7157  -17.2203
BOND        18
            1     2   3 1
            2     3   4 1
            3     1   4 1
            4     4   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     7  10 2
            9     8  11 1 #Down
            10   13  14 1
            11   12  14 1
            12   15  16 1
            13   13  16 1
            14   17  18 1
            15   15  18 1
            16   14  19 2
            17   18  20 2
            18   13  21 1 #Down
///
ENTRY       D04481                      Drug
NAME        Hypromellose (JP18/USP/INN);
            Hydroxypropylmethylcellulose;
            Gonisol (TN)
REMARK      ATC code: S01KA02
            Chemical structure group: DG01148
EFFICACY    Pharmaceutic aid (suspending, tablet excipient, viscosity-increasing)
DBLINKS     CAS: 9004-65-3
            PubChem: 47206332
///
ENTRY       D04482            Mixture   Drug
NAME        Ethinylestradiol and levonorgestrel;
            Ange (TN);
            Levora (TN);
            Lo/ovral (TN);
            Seasonique (TN);
            Triphasil-21 (TN);
            Trivora (TN)
COMPONENT   Ethinylestradiol [DR:D00554], Levonorgestrel [DR:D00950]
REMARK      Therapeutic category: 2482 2549
            ATC code: G03AA07 G03AB03 G03FA11 G03FB09
            Product: D04482<JP/US>
EFFICACY    Contraceptive, Menstruation disorder agent
COMMENT     Combinatin of estrogen and progestin
INTERACTION  
DBLINKS     PubChem: 17398125
///
ENTRY       D04483            Mixture   Drug
NAME        Ethinylestradiol and norethisterone;
            Norethindrone and ethinyl estradiol;
            Synphase T28 (TN)
COMPONENT   Ethinylestradiol [DR:D00554], (Norethisterone [DR:D00182] | Norethindrone acetate [DR:D00953])
REMARK      Therapeutic category: 2482 2549
            ATC code: G03AA05 G03AB04 G03FA01 G03FB05
            Product: D04483<JP/US>
EFFICACY    Contraceptive, Menstruation disorder agent
COMMENT     Combination of estrogen and progestin
INTERACTION  
DBLINKS     PubChem: 17398126
///
ENTRY       D04484            Mixture   Drug
NAME        Desogestrel and ethinylestradiol;
            Marvelon21 (TN);
            Ortho-cept (TN)
COMPONENT   Desogestrel [DR:D02367], Ethinylestradiol [DR:D00554]
REMARK      Therapeutic category: 2549
            ATC code: G03AA09 G03AB05 G03FB10
            Product: D04484<JP/US>
EFFICACY    Contraceptive
COMMENT     Combination of estrogen and progestin
INTERACTION  
DBLINKS     PubChem: 17398127
///
ENTRY       D04485                      Drug
NAME        Ibafloxacin (USAN/INN)
FORMULA     C15H14FNO3
EXACT_MASS  275.0958
MOL_WEIGHT  275.275
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 91618-36-9
            PubChem: 47206333
            LigandBox: D04485
            NIKKAJI: J363.569D
ATOM        20
            1   C8y C    10.9900  -14.4200
            2   C8y C    10.9900  -15.8200
            3   C8x C    12.2024  -16.5200
            4   C8y C    13.4149  -15.8200
            5   C8y C    13.4149  -14.4200
            6   C8y C    12.2024  -13.7200
            7   C8y C    14.6273  -16.5200
            8   C8y C    15.8397  -15.8200
            9   C8x C    15.8397  -14.4200
            10  N4y N    14.6273  -13.7200
            11  C1y C    14.6273  -12.3200
            12  C1x C    13.4149  -11.6200
            13  C1x C    12.2024  -12.3200
            14  C1a C    15.8418  -11.6188
            15  C1a C     9.7776  -13.7200
            16  X   F     9.7776  -16.5200
            17  O5x O    14.6273  -17.9200
            18  C6a C    17.0373  -16.5115
            19  O6a O    18.2256  -15.8255
            20  O6a O    17.0374  -17.9197
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    6  13 1
            16   11  14 1
            17    1  15 1
            18    2  16 1
            19    7  17 2
            20    8  18 1
            21   18  19 1
            22   18  20 2
///
ENTRY       D04486                      Drug
NAME        Ibandronate sodium (USAN);
            Ibandronate sodium hydrate (JAN);
            Ibandronate sodium monohydrate;
            Bondronat (TN);
            Boniva (TN);
            Bonviva (TN)
FORMULA     C9H22NO7P2. Na. H2O
EXACT_MASS  359.0875
MOL_WEIGHT  359.2261
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            ATC code: M05BA06
            Chemical structure group: DG00785
            Product (DG00785): D04486<JP/US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 138926-19-9
            PubChem: 47206334
            LigandBox: D04486
ATOM        21
            1   P1b P    38.0708  -27.0852
            2   O1c O    38.0708  -25.6793
            3   O1c O    36.6649  -27.0852
            4   O1c O    38.0708  -28.4911
            5   C1d C    39.4766  -27.0852
            6   P1b P    40.8825  -27.0852
            7   C1b C    39.4766  -25.6793
            8   O1a O    39.4766  -28.4911
            9   O1c O    42.2884  -27.0852 #-
            10  O1c O    40.8825  -25.6793
            11  O1c O    40.8825  -28.4911
            12  C1b C    40.6942  -24.9763
            13  N1c N    40.6943  -23.5706
            14  C1b C    41.8949  -22.8773
            15  C1a C    39.4598  -22.8577
            16  C1b C    43.0870  -23.5656
            17  C1b C    44.2834  -22.8747
            18  C1b C    45.4777  -23.5643
            19  C1a C    46.6730  -22.8741
            20  Z   Na   44.6082  -27.0149 #+
            21  O0  O    51.6600  -26.3200
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       D04487                      Drug
NAME        Iboctadekin (USAN/INN)
FORMULA     C801H1264N212O252S10
EXACT_MASS  18204.9817
MOL_WEIGHT  18216.5261
SEQUENCE    YFGKLESKlS VIRNLNDQVL FIDQGNRPLF EDMTDSDCRD NAPRTIFIIS MYKDSQPRGM
            AVTISVKCEK ISTLSCENKI ISFKEMNPPD NIKDTKSDII FFQRSVPGHD NKMQFESSSY
            EGYFLACEKE RDLFKLILKK EDELGDRSIM FTVQNED
  TYPE      Peptide
EFFICACY    Antineoplastic, Biological response modifier
COMMENT     Treatment of disseminated solid tumors
TARGET      IL18 [HSA:3606] [KO:K05482]
DBLINKS     CAS: 479198-61-3
            PubChem: 47206335
///
ENTRY       D04488                      Drug
NAME        Ibopamine (USAN/INN)
FORMULA     C17H25NO4
EXACT_MASS  307.1784
MOL_WEIGHT  307.3847
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
            Neuropsychiatric agent
             DG01472  Dopamine agonist
REMARK      ATC code: C01CA16 S01FB03
            Chemical structure group: DG00223
EFFICACY    Mydriatic, Cardiotonic, Dopamine receptor agonist
COMMENT     Dopamine derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 66195-31-1
            PubChem: 47206336
            LigandBox: D04488
            NIKKAJI: J18.921I
ATOM        22
            1   C8y C    23.7300  -26.1800
            2   C8y C    23.7300  -27.5800
            3   C8x C    24.9424  -28.2800
            4   C8x C    26.1549  -27.5800
            5   C8y C    26.1549  -26.1800
            6   C8x C    24.9424  -25.4800
            7   C1b C    27.3860  -25.4690
            8   C1b C    28.5912  -26.1647
            9   N1b N    29.7735  -25.4819
            10  C1a C    30.9675  -26.1712
            11  O7a O    22.5176  -25.4800
            12  O7a O    22.5176  -28.2800
            13  C7a C    21.3221  -26.1704
            14  C1c C    20.1347  -25.4849
            15  O6a O    21.3220  -27.5797
            16  C1a C    18.9435  -26.1729
            17  C1a C    20.1345  -24.0802
            18  C7a C    22.5176  -29.6800
            19  C1c C    21.3221  -30.3704
            20  O6a O    23.7467  -30.3898
            21  C1a C    20.1347  -29.6849
            22  C1a C    21.3220  -31.7797
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  11 1
            12    2  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   14  17 1
            18   12  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22   19  22 1
///
ENTRY       D04489                      Drug
NAME        Ibritumomab tiuxetan (USAN/INN);
            Ibritumomab tiuxetan (genetical recombination) (JAN);
            Zevalin (TN)
REMARK      Therapeutic category: 4291 4300
            ATC code: V10XX02
            Product: D04489<JP/US>
EFFICACY    Antineoplastic, Radioactive agent, Anti-CD20 antibody
  DISEASE   Low-grade or follicular non-Hodgkin's lymphoma [DS:H00005 H00011 H01613]
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
INTERACTION  
DBLINKS     CAS: 206181-63-7
            PubChem: 47206337
            NIKKAJI: J2.115.705H
///
ENTRY       D04490                      Drug
NAME        Ibuprofen aluminum (USAN)
FORMULA     C26H35AlO5
EXACT_MASS  454.23
MOL_WEIGHT  454.5346
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 61054-06-6
            PubChem: 47206338
            NIKKAJI: J14.679J
ATOM        32
            1   O7a O    27.5800   -8.1200
            2   C7a C    26.3900   -8.8200
            3   C1c C    25.2000   -8.1200
            4   O6a O    26.3900  -10.2200
            5   C8y C    24.0100   -8.8200
            6   C8x C    22.7500   -8.1200
            7   C8x C    21.5600   -8.8200
            8   C8y C    21.5600  -10.2200
            9   C8x C    22.7500  -10.9200
            10  C8x C    24.0100  -10.2200
            11  C1b C    20.3700  -10.9200
            12  C1c C    19.1100  -10.2200
            13  C1a C    17.9200  -10.9200
            14  C1a C    19.1100   -8.8200
            15  C1a C    25.2000   -6.7200
            16  Z   Al   28.7981   -8.8101
            17  O7a O    30.2400   -8.1900
            18  C7a C    31.4300   -8.8900
            19  C1c C    32.6200   -8.1900
            20  O6a O    31.4300  -10.2900
            21  C8y C    33.8100   -8.8900
            22  C8x C    35.0700   -8.1900
            23  C8x C    36.2600   -8.8900
            24  C8y C    36.2600  -10.2900
            25  C8x C    35.0700  -10.9900
            26  C8x C    33.8100  -10.2900
            27  C1b C    37.4500  -10.9900
            28  C1c C    38.7100  -10.2900
            29  C1a C    39.9000  -10.9900
            30  C1a C    38.7100   -8.8900
            31  C1a C    32.6200   -6.7900
            32  O1a O    28.7912  -10.2191
BOND        33
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
            16    1  16 1
            17   18  20 2
            18   19  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   26  21 1
            25   24  27 1
            26   17  18 1
            27   27  28 1
            28   28  29 1
            29   18  19 1
            30   28  30 1
            31   19  31 1
            32   16  17 1
            33   16  32 1
///
ENTRY       D04491                      Drug
NAME        Ibutamoren mesylate (USAN)
FORMULA     C27H36N4O5S. CH4SO3
EXACT_MASS  624.2288
MOL_WEIGHT  624.7692
EFFICACY    Replenisher (somatotoropin), Growth hormone releasing hormone receptor agonist
TARGET      GHRHR [HSA:2692] [KO:K04584]
            IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 159752-10-0
            PubChem: 47206339
            LigandBox: D04491
ATOM        42
            1   S4a S    24.6438  -18.2702
            2   O1d O    24.6438  -16.8642
            3   O1d O    24.6438  -19.6762
            4   C1a C    23.2378  -18.2702
            5   O1d O    26.0497  -18.2702
            6   C8x C    15.8315  -18.3027
            7   C8x C    15.8315  -19.7052
            8   C8x C    17.0461  -20.4065
            9   C8y C    18.2608  -19.7052
            10  C8y C    18.2608  -18.3027
            11  C8x C    17.0461  -17.6014
            12  N1y N    19.5947  -20.1386
            13  C1x C    20.4191  -19.0040
            14  C1z C    19.5947  -17.8693
            15  S4a S    19.5947  -21.5412
            16  C1a C    19.5947  -22.9437
            17  O1d O    21.0208  -21.5414
            18  O1d O    18.2159  -21.5410
            19  C1x C    20.8093  -17.1681
            20  C1x C    20.8093  -15.7655
            21  N1y N    19.5947  -15.0643
            22  C1x C    18.3800  -15.7655
            23  C1x C    18.3800  -17.1681
            24  C5a C    19.5949  -13.6745
            25  O5a O    20.8272  -12.9632
            26  C1c C    18.3980  -12.9832
            27  C1b C    17.2088  -13.6695
            28  O2a O    16.0154  -12.9801
            29  N1b N    18.3981  -10.6608
            30  C1b C    14.8236  -13.6679
            31  C8y C    13.6316  -12.9793
            32  C8x C    13.6318  -11.5707
            33  C8x C    12.4173  -10.8693
            34  C8x C    11.2025  -11.5703
            35  C8x C    11.2023  -12.9789
            36  C8x C    12.4168  -13.6803
            37  C5a C    19.6338   -9.9471
            38  C1d C    20.8421  -10.6446
            39  O5a O    19.6335   -8.5568
            40  C1a C    22.0699   -9.9356
            41  C1a C    20.8423  -12.0399
            42  N1a N    22.0546  -11.3446
BOND        44
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15   12  15 1
            16   15  16 1
            17   15  17 2
            18   15  18 2
            19   14  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   14  23 1
            25   21  24 1
            26   24  25 2
            27   24  26 1
            28   26  27 1
            29   27  28 1
            30   26  29 1 #Up
            31   28  30 1
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39   29  37 1
            40   37  38 1
            41   37  39 2
            42   38  40 1
            43   38  41 1
            44   38  42 1
///
ENTRY       D04492                      Drug
NAME        Icatibant acetate (JAN/USAN);
            Firazyr (TN)
FORMULA     C59H89N19O13S. (C2H4O2)x
REMARK      Therapeutic category: 4490
            ATC code: B06AC02
            Product: D04492<JP/US>
EFFICACY    Antiangioedema, Bradykinin receptor antagonist
  DISEASE   Hereditary angioedema [DS:H01006]
TARGET      BDKRB2 [HSA:624] [KO:K03916]
DBLINKS     CAS: 138614-30-9
            PubChem: 47206340
            ChEBI: 68564
            LigandBox: D04492
ATOM        96
            1   C1a C    51.4861  -17.2259
            2   C6a C    52.6784  -16.5245
            3   O6a O    53.9409  -17.2259
            4   O6a O    52.6784  -15.1218
            5   N1y N    32.5493  -15.1919
            6   C5a C    33.8118  -14.4906
            7   C1c C    35.0041  -15.1919
            8   N1b N    36.1964  -14.4906
            9   C5a C    37.4589  -15.1919
            10  C1c C    38.6512  -14.4906
            11  C1b C    39.8435  -15.1919
            12  C1b C    41.1060  -14.4906
            13  C1b C    42.2983  -15.1919
            14  N1b N    43.4906  -14.4906
            15  C2c C    44.7530  -15.1919
            16  N1a N    45.9454  -14.4906
            17  N2a N    44.7530  -16.5947
            18  N1a N    38.6512  -13.0879
            19  O5a O    37.4589  -16.5947
            20  C1b C    35.0041  -16.5947
            21  O5a O    33.8118  -13.0879
            22  C1y C    31.2869  -14.6308
            23  C1x C    30.3050  -15.6829
            24  C1x C    31.0064  -16.8752
            25  C1x C    32.4090  -16.5947
            26  C5a C    31.0064  -13.2281
            27  N1y N    29.6737  -12.8073
            28  O5a O    32.0584  -12.3164
            29  C1x C    29.2530  -11.4747
            30  C1y C    27.7801  -11.4747
            31  C1x C    27.3593  -12.8073
            32  C1y C    28.4814  -13.6490
            33  C5a C    28.4814  -15.0516
            34  O1a O    26.9385  -10.3525
            35  N1b N    27.2891  -15.7530
            36  C1b C    26.0968  -15.0516
            37  C5a C    24.9045  -15.7530
            38  N1b N    23.7122  -15.0516
            39  C1c C    22.5199  -15.7530
            40  O5a O    29.6737  -15.7530
            41  O5a O    24.9045  -17.1558
            42  C5a C    21.3276  -15.0516
            43  C1b C    22.5199  -17.1558
            44  C8y C    21.3276  -17.8571
            45  C8x C    20.0651  -17.2961
            46  C8x C    19.1533  -18.2779
            47  C8x C    19.7845  -19.4702
            48  S2x S    21.1873  -19.1898
            49  N1b N    20.1352  -15.7530
            50  O5a O    21.3276  -13.6490
            51  C1c C    18.9429  -15.0516
            52  C5a C    17.7506  -15.7530
            53  C1b C    18.9429  -13.6490
            54  N1y N    16.5583  -15.0516
            55  O5a O    17.7506  -17.1558
            56  O1a O    17.7506  -12.9476
            57  C1x C    16.5583  -13.6490
            58  C8y C    15.2958  -12.9476
            59  C8y C    14.1035  -13.6490
            60  C1x C    14.1035  -15.0516
            61  C1y C    15.2958  -15.7530
            62  C8x C    15.2958  -11.5448
            63  C8x C    14.1035  -10.8435
            64  C8x C    12.9112  -11.5448
            65  C8x C    12.9112  -12.9476
            66  C5a C    15.2958  -17.1558
            67  N1y N    14.1035  -17.8571
            68  O5a O    16.4882  -17.8571
            69  C1y C    12.7008  -17.8571
            70  C1x C    12.2800  -19.1898
            71  C1y C    13.4021  -20.0313
            72  C1y C    14.5243  -19.1898
            73  C5a C    11.4860  -17.1558
            74  N1b N    10.2711  -17.8571
            75  C1c C     9.0564  -17.1558
            76  C1b C     7.8416  -17.8571
            77  C1b C     6.6268  -17.1558
            78  C1b C     5.4120  -17.8571
            79  N1b N     4.1972  -17.1558
            80  C2c C     2.9824  -17.8571
            81  C1x C    13.5700  -21.4240
            82  C1x C    14.8598  -21.9750
            83  C1x C    15.9821  -21.1334
            84  C1x C    15.8143  -19.7407
            85  O5a O    11.4860  -15.7532
            86  C6a C     9.0564  -15.7530
            87  O6a O     7.8395  -15.0504
            88  O6a O    10.2691  -15.0528
            89  N1a N     1.7449  -17.1423
            90  N2a N     2.9822  -19.2595
            91  C1b C    33.7886  -17.2965
            92  C1b C    33.7886  -18.6962
            93  N1b N    32.5931  -19.3864
            94  C2c C    32.5931  -20.7862
            95  N1a N    31.3977  -21.4765
            96  N2a N    33.8196  -21.4945
BOND        101
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   15  17 2
            16   10  18 1 #Down
            17    9  19 2
            18    7  20 1 #Up
            19    6  21 2
            20    5  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24    5  25 1
            25   22  26 1 #Up
            26   26  27 1
            27   26  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   27  32 1
            33   32  33 1 #Down
            34   30  34 1 #Up
            35   33  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   33  40 2
            41   37  41 2
            42   39  42 1
            43   39  43 1 #Up
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   44  48 1
            50   42  49 1
            51   42  50 2
            52   49  51 1
            53   51  52 1
            54   51  53 1 #Down
            55   52  54 1
            56   52  55 2
            57   53  56 1
            58   54  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   54  61 1
            64   58  62 2
            65   62  63 1
            66   63  64 2
            67   64  65 1
            68   59  65 2
            69   61  66 1 #Up
            70   66  67 1
            71   66  68 2
            72   67  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   67  72 1
            77   69  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   71  81 1
            86   81  82 1
            87   82  83 1
            88   83  84 1
            89   72  84 1
            90   73  85 2
            91   75  86 1 #Up
            92   86  87 1
            93   86  88 2
            94   80  89 1
            95   80  90 2
            96   20  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  94  95 1
            101  94  96 2
BRACKET     1    49.2100  -18.2700   49.2100  -14.0700
            1    55.4400  -14.0700   55.4400  -18.2700
            1  x
  ORIGINAL  1    1   2   3   4
  REPEAT    1 
///
ENTRY       D04493                      Drug
NAME        Ichthammol (JP18/USP);
            Ichthymall (TN)
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 8029-68-3
            PubChem: 47206341
///
ENTRY       D04494                      Drug
NAME        Icotidine (USAN)
FORMULA     C21H25N5O2
EXACT_MASS  379.2008
MOL_WEIGHT  379.4555
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Antihistaminic, H1 and H2 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
            HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 71351-79-6
            PubChem: 47206342
            ChEBI: 177603
            LigandBox: D04494
            NIKKAJI: J370.122K
ATOM        28
            1   C8x C    12.3200   -8.8200
            2   C8x C    12.3200  -10.2200
            3   C8y C    13.5324  -10.9200
            4   C8y C    14.7449  -10.2200
            5   N5x N    14.7449   -8.8200
            6   C8x C    13.5324   -8.1200
            7   O2a O    13.5324  -12.3198
            8   C1a C    12.3032  -13.0297
            9   C1b C    15.9760  -10.9310
            10  C1b C    17.1812  -10.2353
            11  C1b C    18.3635  -10.9181
            12  C1b C    19.5575  -10.2288
            13  N1b N    20.7454  -10.9148
            14  C8y C    21.9365  -10.2271
            15  N5x N    23.1259  -10.9139
            16  C8y C    24.3384  -10.2140
            17  C8y C    24.3385   -8.8140
            18  C8x C    23.1491   -8.1272
            19  N4x N    21.9366   -8.8271
            20  O5x O    25.5695  -10.9250
            21  C1b C    25.5644   -8.1062
            22  C8y C    26.7719   -8.8034
            23  C8x C    26.7723  -10.2196
            24  C8x C    27.9849  -10.9193
            25  C8y C    29.1971  -10.2190
            26  N5x N    29.1968   -8.8027
            27  C8x C    27.9841   -8.1031
            28  C1a C    30.4048  -10.9159
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 1
            21   16  20 2
            22   17  21 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   21  22 1
            30   25  28 1
///
ENTRY       D04495                      Drug
NAME        Ictasol (USAN)
REMARK      ATC code: D10BX01
EFFICACY    Disinfectant
DBLINKS     CAS: 12542-33-5
            PubChem: 47206343
///
ENTRY       D04496                      Drug
NAME        Idoxifene (USAN/INN)
FORMULA     C28H30INO
EXACT_MASS  523.1372
MOL_WEIGHT  523.4484
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic, Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Clomifene, tamoxifen derivative
            Osteoporosis treatment and prevention
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 116057-75-1
            PubChem: 47206344
            ChEBI: 188870
            LigandBox: D04496
            NIKKAJI: J254.116E
ATOM        31
            1   C8x C    12.0874  -17.6002
            2   C8y C    12.0874  -19.0079
            3   C8x C    13.3065  -19.7118
            4   C8x C    14.5257  -19.0079
            5   C8y C    14.5257  -17.6002
            6   C8x C    13.3065  -16.8964
            7   C8x C    16.9638  -19.0079
            8   C8y C    16.9638  -17.6002
            9   C2c C    15.7447  -16.8964
            10  C8x C    18.1830  -19.7118
            11  C8y C    19.4021  -19.0079
            12  C8x C    19.4021  -17.6002
            13  C8x C    18.1830  -16.8964
            14  C2c C    15.7447  -15.4887
            15  C8y C    16.9659  -14.7836
            16  C1b C    14.5277  -14.7860
            17  X   I    10.8683  -19.7118
            18  C1a C    13.3266  -15.4796
            19  C8x C    18.1690  -15.4784
            20  C8x C    19.3882  -14.7747
            21  C8x C    19.3883  -13.3669
            22  C8x C    18.1852  -12.6722
            23  C8x C    16.9660  -13.3759
            24  O2a O    20.6253  -19.7141
            25  C1b C    21.8294  -19.0188
            26  C1b C    23.0222  -19.7075
            27  N1y N    24.2175  -19.0155
            28  C1x C    25.5385  -19.4155
            29  C1x C    26.3270  -18.2828
            30  C1x C    25.4935  -17.1828
            31  C1x C    24.1897  -17.6356
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19   16  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   27  31 1
///
ENTRY       D04497                      Drug
NAME        Idremcinal (USAN/INN)
FORMULA     C39H69NO12
EXACT_MASS  743.482
MOL_WEIGHT  743.9647
EFFICACY    Prokinetic, Motilin receptor agonist
COMMENT     Erythromycin derivative
TARGET      MLNR [HSA:2862] [KO:K05266]
DBLINKS     CAS: 110480-13-2
            PubChem: 47206345
            LigandBox: D04497
            NIKKAJI: J247.159K
ATOM        52
            1   C1z C    31.3218  -30.1037
            2   C1y C    31.3218  -31.5081
            3   C2y C    33.7797  -31.5081
            4   C1y C    33.7797  -30.1037
            5   C1y C    32.5157  -29.4014
            6   C1a C    31.8129  -33.3340
            7   C1z C    33.7797  -34.3170
            8   C1x C    34.9734  -33.6148
            9   C2y C    34.9734  -32.2104
            10  O7x O    30.1281  -32.2104
            11  C7x C    30.1281  -33.6148
            12  C1y C    31.3218  -34.3170
            13  C1y C    31.3218  -35.7215
            14  C1y C    32.5157  -36.4237
            15  C1y C    33.7797  -35.7215
            16  C1a C    34.9734  -29.4014
            17  C1b C    30.1281  -30.8059
            18  C1a C    34.9734  -35.0193
            19  C1a C    32.5157  -37.8281
            20  O1a O    32.5157  -27.9970
            21  C1a C    30.1281  -29.4014
            22  O2a O    30.1281  -36.4237
            23  O2a O    34.9734  -36.4237
            24  C1a C    36.1672  -31.5081
            25  O6a O    28.9343  -34.3170
            26  O2x O    33.1476  -33.0530
            27  C1y C    36.2374  -37.1260
            28  C1y C    36.2374  -38.5304
            29  C1y C    37.4312  -39.2327
            30  C1x C    38.6250  -38.5304
            31  C1y C    38.6250  -37.1260
            32  O2x O    37.4312  -36.4237
            33  C1a C    39.8441  -36.4286
            34  C1y C    30.1395  -37.8281
            35  C1x C    28.9204  -38.5453
            36  C1z C    28.9319  -39.9496
            37  C1y C    30.1538  -40.6419
            38  C1y C    31.3729  -39.9248
            39  O2x O    31.3615  -38.5204
            40  C1a C    32.6137  -40.6278
            41  C1a C    28.9061  -31.4982
            42  O1a O    34.9995  -39.2390
            43  N1c N    37.4312  -40.6358
            44  C1a C    36.2478  -41.3191
            45  C1c C    38.6652  -41.3487
            46  C1a C    39.8860  -40.6444
            47  C1a C    38.6646  -42.7261
            48  C1a C    28.9319  -41.3527
            49  O2a O    27.7167  -40.6511
            50  C1a C    26.4864  -39.9411
            51  O1a O    30.1654  -42.0246
            52  O1a O    31.3218  -28.7006
BOND        55
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     7   8 1
            6     8   9 1
            7     3   9 2
            8     2  10 1
            9    10  11 1
            10   11  12 1
            11   12   6 1 #Down
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7  15 1
            16    4  16 1 #Up
            17    2  17 1 #Up
            18    7  18 1 #Up
            19   14  19 1 #Up
            20    5  20 1 #Down
            21    1  21 1 #Down
            22   13  22 1 #Down
            23   15  23 1 #Down
            24    9  24 1
            25   11  25 2
            26    3  26 1
            27    7  26 1
            28   27  23 1 #Down
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   31  33 1 #Down
            36   34  22 1 #Down
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   34  39 1
            43   38  40 1 #Up
            44   17  41 1
            45   28  42 1 #Up
            46   29  43 1 #Down
            47   43  44 1
            48   43  45 1
            49   45  46 1
            50   45  47 1
            51   36  48 1 #Up
            52   36  49 1 #Down
            53   49  50 1
            54   37  51 1 #Down
            55    1  52 1 #Up
///
ENTRY       D04498                      Drug
NAME        Idronoxil (USAN/INN)
FORMULA     C15H12O3
EXACT_MASS  240.0786
MOL_WEIGHT  240.254
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
EFFICACY    Antineoplastic
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
            SRD5A1 [HSA:6715] [KO:K12343]
            SRD5A2 [HSA:6716] [KO:K12344]
            SRD5A3 [HSA:79644] [KO:K12345]
DBLINKS     CAS: 81267-65-4
            PubChem: 47206346
            LigandBox: D04498
ATOM        18
            1   C8y C    10.5700  -18.2700
            2   C8x C    10.5700  -19.6700
            3   C8x C    11.7824  -20.3700
            4   C8y C    12.9949  -19.6700
            5   C8y C    12.9949  -18.2700
            6   C8x C    11.7824  -17.5700
            7   C2x C    14.2073  -20.3700
            8   C2y C    15.4197  -19.6700
            9   C1x C    15.4197  -18.2700
            10  O2x O    14.2073  -17.5700
            11  O1a O     9.3576  -17.5700
            12  C8y C    16.6173  -20.3615
            13  C8x C    16.6173  -21.7697
            14  C8x C    17.8298  -22.4697
            15  C8y C    19.0422  -21.7697
            16  C8x C    19.0422  -20.3615
            17  C8x C    17.8297  -19.6615
            18  O1a O    20.2531  -22.4688
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
///
ENTRY       D04499                      Drug
NAME        Idursulfase (USAN/INN);
            Idursulfase (genetical recombination) (JAN);
            Elaprase (TN)
SEQUENCE    SETQANSTTD ALNVLLIIVD DLRPSLGCYG DKLVRSPNID QLASHSLLFQ NAFAQQAVCA
            PSRVSFLTGR RPDTTRLYDF NSYWRVHAGN FSTIPQYFKE NGYVTMSVGK VFHPGISSNH
            TDDSPYSWSF PPYHPSSEKY ENTKTCRGPD GELHANLLCP VDVLDVPEGT LPDKQSTEQA
            IQLLEKMKTS ASPFFLAVGY HKPHIPFRYP KEFQKLYPLE NITLAPDPEV PDGLPPVAYN
            PWMDIRQRED VQALNISVPY GPIPVDFQRK IRQSYFASVS YLDTQVGRLL SALDDLQLAN
            STIIAFTSDH GWALGEHGEW AKYSNFDVAT HVPLIFYVPG RTASLPEAGE KLFPYLDPFD
            SASQLMEPGR QSMDLVELVS LFPTLAGLAG LQVPPRCPVP SFHVELCREG KNLLKHFRFR
            DLEEDPYLPG NPRELIAYSQ YPRPSDIPQW NSDKPSLKDI KIMGYSIRTI DYRYTVWVGF
            NPDEFLANFS DIHAGELYFV DSDPLQDHNM YNDSQGGDLF QLLMP
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB09
            Product: D04499<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (iduronate-2-sulfatase)
  DISEASE   Hunter syndrome [DS:H00129]
COMMENT     Enzyme replacement therapy product
TARGET      IDS* [HSA_VAR:3423v1] [HSA:3423] [KO:K01136]
  NETWORK   N10013  Replacement of deficient IDS
DBLINKS     CAS: 50936-59-9
            PubChem: 47206347
///
ENTRY       D04500                      Drug
NAME        Ifetroban (USAN/INN)
FORMULA     C25H32N2O5
EXACT_MASS  440.2311
MOL_WEIGHT  440.532
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
REMARK      Chemical structure group: DG01350
EFFICACY    Antithrombotic, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 143443-90-7
            PubChem: 47206348
            LigandBox: D04500
            NIKKAJI: J551.435E
ATOM        32
            1   C1y C     9.6600   -9.5900
            2   C1y C     8.0500   -9.1000
            3   C1x C     5.9500   -9.7300
            4   C1x C     5.9500  -11.2000
            5   C1y C     7.4900  -10.5700
            6   C1y C     9.6600  -10.9900
            7   O2x O     7.5600   -7.9100
            8   C1b C    10.9200  -10.4300
            9   C8y C    10.7100   -8.6100
            10  O2x O    12.1100   -8.6100
            11  C8x C    12.5300   -7.2800
            12  C8y C    11.4100   -6.4400
            13  N5x N    10.2200   -7.2800
            14  C5a C    11.4100   -5.0400
            15  O5a O    10.2200   -4.3400
            16  N1b N    12.6000   -4.3400
            17  C1b C    13.7900   -5.0400
            18  C1b C    14.9800   -4.3400
            19  C1b C    16.1700   -5.0400
            20  C1b C    17.3600   -4.3400
            21  C1a C    18.5500   -5.0400
            22  C8y C    12.1100  -11.2000
            23  C8x C    12.1100  -12.6000
            24  C8x C    13.3000  -13.3000
            25  C8x C    14.4900  -12.6000
            26  C8x C    14.4900  -11.2000
            27  C8y C    13.3000  -10.5000
            28  C1b C    13.3000   -9.1000
            29  C1b C    14.4900   -8.4000
            30  C6a C    15.6800   -9.1000
            31  O6a O    16.8700   -8.4000
            32  O6a O    15.6800  -10.5000
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   5 1
            9     6   8 1 #Up
            10    1   9 1 #Up
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16   12  14 1
            17   14  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24    8  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
///
ENTRY       D04501                      Drug
NAME        Ifetroban sodium (USAN)
FORMULA     C25H31N2O5. Na
EXACT_MASS  462.2131
MOL_WEIGHT  462.5138
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
REMARK      Chemical structure group: DG01350
EFFICACY    Antithrombotic, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 156715-37-6
            PubChem: 47206349
            LigandBox: D04501
ATOM        33
            1   C1y C    10.2900  -11.9700
            2   C1y C     8.7500  -11.4800
            3   C1x C     6.7900  -12.1100
            4   C1x C     6.7900  -13.5100
            5   C1y C     8.2600  -12.8800
            6   C1y C    10.2900  -13.3000
            7   O2x O     8.3300  -10.3600
            8   C1b C    11.4800  -12.7400
            9   C8y C    11.2700  -11.0600
            10  O2x O    12.6000  -11.0600
            11  C8x C    12.9500   -9.8000
            12  C8y C    11.9000   -9.0300
            13  N5x N    10.7800   -9.8000
            14  C5a C    11.9000   -7.7000
            15  O5a O    10.7800   -7.0000
            16  N1b N    13.0200   -7.0000
            17  C1b C    14.1400   -7.7000
            18  C1b C    15.2600   -7.0000
            19  C1b C    16.3800   -7.7000
            20  C1b C    17.5000   -7.0000
            21  C1a C    18.6200   -7.7000
            22  C8y C    12.6000  -13.5100
            23  C8x C    12.6000  -14.7700
            24  C8x C    13.7200  -15.4700
            25  C8x C    14.8400  -14.7700
            26  C8x C    14.8400  -13.5100
            27  C8y C    13.7200  -12.8100
            28  C1b C    13.7200  -11.4800
            29  C1b C    14.8400  -10.8500
            30  C6a C    15.9600  -11.4800
            31  O6a O    17.0800  -10.8500 #-
            32  O6a O    15.9600  -12.8100
            33  Z   Na   18.8912  -10.9550 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   5 1
            9     6   8 1 #Up
            10    1   9 1 #Up
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16   12  14 1
            17   14  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24    8  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
///
ENTRY       D04502                      Drug
NAME        Igmesine hydrochloride (USAN)
FORMULA     C23H29N. HCl
EXACT_MASS  355.2067
MOL_WEIGHT  355.944
CLASS       Neuropsychiatric agent
             DG01560  Sigma receptor agonist
EFFICACY    Antidepressant, Sigma receptor agonist
TARGET      SIGMAR1 [HSA:10280] [KO:K20719]
DBLINKS     CAS: 130152-35-1
            PubChem: 47206350
            LigandBox: D04502
ATOM        25
            1   C8x C    14.5600  -12.3900
            2   C8x C    14.5600  -13.7900
            3   C8x C    15.7500  -14.4900
            4   C8x C    17.0100  -13.7900
            5   C8y C    17.0100  -12.3900
            6   C8x C    15.7500  -11.6900
            7   C1d C    18.2000  -11.6900
            8   C1b C    19.3900  -10.9900
            9   N1c N    17.5000  -10.5000
            10  C1b C    18.9000  -12.8800
            11  C2b C    20.5800  -11.6900
            12  C1a C    16.1000  -10.5000
            13  C1b C    18.2000   -9.3100
            14  C1a C    20.3000  -12.8800
            15  C2b C    21.7700  -10.9900
            16  C8y C    22.9600  -11.6900
            17  C1y C    19.6000   -9.3100
            18  C1x C    20.8600  -10.0100
            19  C1x C    20.8600   -8.6100
            20  C8x C    22.9486  -13.0900
            21  C8x C    24.1553  -13.7998
            22  C8x C    25.4434  -13.1097
            23  C8x C    25.3848  -11.7097
            24  C8x C    24.1781  -10.9999
            25  X   Cl   28.5600  -12.5300
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    8  11 1
            12    9  12 1
            13    9  13 1
            14   10  14 1
            15   11  15 2
            16   15  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  17 1
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   16  24 1
///
ENTRY       D04503                      Drug
NAME        Ilepcimide (USAN/INN)
FORMULA     C15H17NO3
EXACT_MASS  259.1208
MOL_WEIGHT  259.3004
EFFICACY    Anticonvulsant
DBLINKS     CAS: 82857-82-7
            PubChem: 47206351
            ChEBI: 177671
            LigandBox: D04503
ATOM        19
            1   C8x C    19.2500  -15.4000
            2   C8y C    19.2500  -14.0000
            3   C8x C    18.0600  -13.3000
            4   C8y C    16.8000  -14.0000
            5   C8y C    16.8000  -15.4000
            6   C8x C    18.0600  -16.1000
            7   O2x O    15.4700  -13.5800
            8   C1x C    14.7000  -14.7000
            9   O2x O    15.4700  -15.8200
            10  C2b C    20.4653  -13.3049
            11  C2b C    21.6537  -13.9977
            12  C5a C    22.8501  -13.3135
            13  N1y N    24.0313  -14.0019
            14  O5a O    22.7862  -11.9005
            15  C1x C    24.0255  -15.3999
            16  C1x C    25.2351  -16.1049
            17  C1x C    26.4504  -15.4100
            18  C1x C    26.4562  -14.0120
            19  C1x C    25.2466  -13.3070
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   13  19 1
///
ENTRY       D04504                      Drug
NAME        Ilmofosine (USAN/INN)
FORMULA     C26H56NO5PS
EXACT_MASS  525.3617
MOL_WEIGHT  525.7653
EFFICACY    Antineoplastic
DBLINKS     CAS: 83519-04-4
            PubChem: 47206352
            LigandBox: D04504
            NIKKAJI: J412.158I J424.110J
ATOM        34
            1   C1c C    31.5539  -14.3801
            2   C1b C    30.2989  -15.0773
            3   C1b C    32.7391  -15.0773
            4   O2b O    29.1136  -14.4498
            5   S2a S    33.9941  -14.3801
            6   P1b P    27.9284  -15.1471
            7   C1b C    35.1793  -15.0773
            8   O2b O    26.7432  -14.4498
            9   O1c O    27.9284  -13.7527 #-
            10  O1c O    27.9284  -16.5415
            11  C1b C    36.3645  -14.3104
            12  C1b C    25.4882  -15.1471
            13  C1b C    37.6194  -15.0076
            14  C1b C    24.3030  -14.4498
            15  C1a C    38.8047  -14.3104
            16  N1d N    23.1176  -15.1471 #+
            17  C1a C    21.9217  -14.4696
            18  C1a C    23.1290  -16.5598
            19  C1a C    23.1176  -13.6104
            20  C1b C    31.5711  -12.9969
            21  O2a O    32.8030  -12.3060
            22  C1a C    33.9808  -13.0060
            23  C1b C    35.1793  -15.0773
            24  C1b C    36.3645  -14.3104
            25  C1b C    35.1793  -15.0773
            26  C1b C    36.3645  -14.3104
            27  C1b C    35.1793  -15.0773
            28  C1b C    36.3645  -14.3104
            29  C1b C    35.1793  -15.0773
            30  C1b C    36.3645  -14.3104
            31  C1b C    35.1793  -15.0773
            32  C1b C    36.3645  -14.3104
            33  C1b C    35.1793  -15.0773
            34  C1b C    36.3645  -14.3104
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   8 1
            7     6   9 1
            8     6  10 2
            9     8  12 1
            10   12  14 1
            11   13  15 1
            12   14  16 1
            13   16  17 1
            14   16  18 1
            15   16  19 1
            16    1  20 1
            17   20  21 1
            18   21  22 1
            19    5   7 1
            20    7  11 1
            21   11  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  13 1
BRACKET     1    35.0700  -15.8900   35.0700  -14.0700
            1    36.4000  -14.0700   36.4000  -15.8900
            1  7
  ORIGINAL  1    7  11
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34
///
ENTRY       D04505                      Drug
NAME        Ilodecakin (USAN/INN);
            Tenovil (TN)
SEQUENCE    SPGQGTQSEN SCTHFPGNLP NMLRDLRDAF SRVKTFFQMK DQLDNLLLKE SLLEDFKGYL
            GCQALSEMIQ FYLEEVMPQA ENQDPDIKAH VNSLGENLKT LRLRLRRCHR FLPCENKSKA
            VEQVKNAFNK LQEKGIYKAM SEFDIFINYI EAYMTMKIRN
            (Disulfide bridge: 12-108, 62-114)
  TYPE      Peptide
EFFICACY    Antipsoriatic, Antirheumatic, Immunomodulator
COMMENT     interleukin 10 (IL10) [HSA:3586] [KO:K05443] analog
            Treatment of Crohn's disease, ulcerative colitis, rheumatoid arthritis, psoriasis
TARGET      IL10R [HSA:3587 3588] [KO:K05134 K05135]
DBLINKS     CAS: 149824-15-7
            PubChem: 47206353
///
ENTRY       D04506                      Drug
NAME        Ilonidap (USAN/INN)
FORMULA     C14H8ClFN2O3S
EXACT_MASS  337.9928
MOL_WEIGHT  338.7413
EFFICACY    Anti-inflammatory
COMMENT     Tenidap derivative
DBLINKS     CAS: 135202-79-8
            PubChem: 47206354
            LigandBox: D04506
ATOM        22
            1   C8y C    16.2400  -15.9600
            2   C8y C    16.2400  -14.5600
            3   C8x C    17.5000  -13.8600
            4   C8y C    18.6900  -14.5600
            5   C8y C    18.6900  -15.9600
            6   C8x C    17.5000  -16.6600
            7   N1y N    20.0200  -14.1400
            8   C5x C    20.8600  -15.2600
            9   C2y C    20.0200  -16.3800
            10  O5x O    22.1900  -15.2600
            11  X   F    15.0500  -16.6600
            12  X   Cl   15.0500  -13.8600
            13  C5a C    20.0200  -12.7400
            14  O5a O    18.7600  -12.0400
            15  N1a N    21.2100  -12.0400
            16  C2c C    20.0200  -17.7800
            17  O1a O    21.2100  -18.4800
            18  C8y C    18.7600  -18.5500
            19  C8x C    18.7600  -19.9500
            20  C8x C    17.4300  -20.3700
            21  C8x C    16.5900  -19.2500
            22  S2x S    17.4300  -18.1300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    1  11 1
            13    2  12 1
            14    7  13 1
            15   13  14 2
            16   13  15 1
            17    9  16 2
            18   16  17 1
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 1
///
ENTRY       D04507                      Drug
NAME        Imafen hydrochloride (USAN)
FORMULA     C11H13N3. HCl
EXACT_MASS  223.0876
MOL_WEIGHT  223.702
EFFICACY    Antidepressant
DBLINKS     CAS: 53361-24-3
            PubChem: 47206355
            LigandBox: D04507
            NIKKAJI: J244.889K
ATOM        15
            1   C8x C    25.4960  -14.5799
            2   C8x C    25.4960  -15.9816
            3   C8x C    26.7098  -16.6824
            4   C8x C    27.9237  -15.9816
            5   C8y C    27.9237  -14.5799
            6   C8x C    26.7098  -13.8791
            7   C1y C    29.1563  -13.8681
            8   N1y N    30.4812  -14.2998
            9   C2y C    31.2975  -13.1730
            10  N2x N    30.4781  -12.0484
            11  C1x C    29.1554  -12.4802
            12  C1x C    31.3065  -15.4326
            13  C1x C    32.6391  -14.9977
            14  N1x N    32.6372  -13.5961
            15  X   Cl   35.1673  -16.2619
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14   9 1
///
ENTRY       D04508                      Drug
NAME        Imazodan hydrochloride (USAN)
FORMULA     C13H12N4O. HCl
EXACT_MASS  276.0778
MOL_WEIGHT  276.7215
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01758  Pimobendan type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01758  Pimobendan type cardiotonic
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 89198-09-4
            PubChem: 47206356
            LigandBox: D04508
ATOM        19
            1   C8x C    17.3600  -19.6700
            2   C8y C    17.3600  -18.2700
            3   C8x C    16.1700  -17.5700
            4   C8x C    14.9100  -18.2700
            5   C8y C    14.9100  -19.6700
            6   C8x C    16.1700  -20.3700
            7   N4y N    18.5500  -17.5700
            8   C2y C    13.7200  -20.3700
            9   C8x C    19.8800  -17.9900
            10  N5x N    20.7200  -16.8700
            11  C8x C    19.8800  -15.7500
            12  C8x C    18.5500  -16.1700
            13  C1x C    12.4600  -19.6700
            14  C1x C    11.2700  -20.3700
            15  C5x C    11.2700  -21.8400
            16  N1x N    12.4600  -22.5400
            17  N2x N    13.7200  -21.7700
            18  O5x O    10.0800  -22.5400
            19  X   Cl   20.3000  -23.1000
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    8  17 2
            20   15  18 2
///
ENTRY       D04509                      Drug
NAME        Imcarbofos (USAN/INN)
FORMULA     C17H30N4O7P2S2
EXACT_MASS  528.1031
MOL_WEIGHT  528.5202
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 66608-32-0
            PubChem: 47206357
            LigandBox: D04509
            NIKKAJI: J34.285H
ATOM        32
            1   C8y C    22.8024  -16.9067
            2   C8y C    22.8024  -18.3152
            3   C8x C    24.0222  -19.0194
            4   C8x C    25.2420  -18.3152
            5   C8y C    25.2420  -16.9067
            6   C8x C    24.0222  -16.2024
            7   N1b N    26.4806  -16.1914
            8   N1b N    21.5826  -19.0194
            9   C2c C    20.3799  -18.3248
            10  C2c C    27.6931  -16.8913
            11  N1b N    28.8826  -16.2043
            12  S0  S    27.6935  -18.3148
            13  N1b N    19.1853  -19.0145
            14  S0  S    20.3798  -16.9070
            15  O2a O    21.5826  -16.2024
            16  C1a C    21.5782  -14.7942
            17  P1b P    17.9868  -18.3223
            18  O2b O    16.7901  -19.0132
            19  O3b O    19.2066  -17.6181
            20  C1b C    15.5928  -18.3217
            21  C1a C    14.3955  -19.0129
            22  O2b O    17.2864  -17.1089
            23  C1b C    15.9007  -17.1088
            24  C1a C    15.2004  -15.8959
            25  P1b P    30.0838  -16.8978
            26  O2b O    31.2789  -16.2076
            27  C1b C    32.4773  -16.8995
            28  O3b O    28.8640  -17.6021
            29  O2b O    31.3036  -17.6021
            30  C1b C    31.3147  -19.0194
            31  C1a C    32.5468  -19.7180
            32  C1a C    33.6739  -16.2085
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1
            14    9  14 2
            15    1  15 1
            16   15  16 1
            17   13  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   17  22 1
            23   22  23 1
            24   23  24 1
            25   11  25 1
            26   25  26 1
            27   26  27 1
            28   25  28 2
            29   25  29 1
            30   29  30 1
            31   30  31 1
            32   27  32 1
///
ENTRY       D04510                      Drug
NAME        Imciromab pentetate (USAN);
            Myoscint (TN)
EFFICACY    Diagnostic aid (cardiac imaging), Myosin antibody
COMMENT     Monoclonal antibody
TARGET      MYH6_7 [HSA:4624 4625] [KO:K17751]
DBLINKS     CAS: 138660-99-8
            PubChem: 47206358
///
ENTRY       D04511                      Drug
NAME        Imidecyl iodine (USAN)
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 1336-78-3
            PubChem: 47206359
///
ENTRY       D04512                      Drug
NAME        Imidocarb hydrochloride (USAN)
FORMULA     C19H20N6O. 2HCl
EXACT_MASS  420.1232
MOL_WEIGHT  421.3236
REMARK      Chemical structure group: DG01929
EFFICACY    Antiprotozoal
COMMENT     Carbamide derivative
            Treatment of infection with babesia and other parasites
DBLINKS     CAS: 5318-76-3
            PubChem: 47206360
            LigandBox: D04512
            NIKKAJI: J300.582H
ATOM        28
            1   C8y C    23.6944  -14.3945
            2   C8x C    23.6944  -15.7982
            3   C8x C    24.9099  -16.5000
            4   C8x C    26.1255  -15.7982
            5   C8y C    26.1255  -14.3945
            6   C8x C    24.9099  -13.6927
            7   C2y C    22.4788  -13.6927
            8   N1x N    22.4704  -12.2927
            9   C1x C    21.1346  -11.8701
            10  C1x C    20.3199  -13.0099
            11  N2x N    21.1523  -14.1371
            12  N1b N    27.3598  -13.6817
            13  C5a C    28.5682  -14.3792
            14  N1b N    29.7535  -13.6946
            15  O5a O    28.5686  -15.7978
            16  C8y C    30.9506  -14.3857
            17  C8x C    30.9507  -15.7979
            18  C8x C    32.1664  -16.4996
            19  C8x C    33.3819  -15.7977
            20  C8y C    33.3817  -14.3854
            21  C8x C    32.1661  -13.6838
            22  C2y C    34.5916  -13.6868
            23  N2x N    35.9196  -14.0758
            24  C1x C    36.7027  -12.9291
            25  C1x C    35.8540  -11.8301
            26  N1x N    34.5465  -12.2976
            27  X   Cl   39.4865  -15.1665
            28  X   Cl   39.4865  -15.1665
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
BRACKET     1    37.8700  -15.9600   37.8700  -14.4900
            1    40.3200  -14.4900   40.3200  -15.9600
            1  2
  ORIGINAL  1   27
  REPEAT    1   28
///
ENTRY       D04513                      Drug
NAME        Imidurea (NF)
FORMULA     C11H16N8O8
EXACT_MASS  388.1091
MOL_WEIGHT  388.2935
EFFICACY    Antibacterial
DBLINKS     CAS: 39236-46-9
            PubChem: 47206361
            LigandBox: D04513
            NIKKAJI: J236.023C
ATOM        27
            1   C1y C    26.2021  -14.0473
            2   N1b N    27.4030  -13.3326
            3   C5x C    25.8095  -15.3946
            4   N1y N    25.0482  -13.2565
            5   C5a C    28.6212  -14.0356
            6   N1x N    24.4039  -15.3656
            7   O5x O    26.6648  -16.5075
            8   C5x C    23.9351  -14.1059
            9   N1b N    29.8280  -13.3326
            10  O5x O    22.5880  -13.7075
            11  O5a O    28.6238  -15.4257
            12  C1b C    25.0823  -11.8511
            13  O1a O    26.2852  -11.1152
            14  C1b C    31.0634  -14.0400
            15  N1b N    32.2720  -13.3363
            16  C5a C    33.4602  -14.0168
            17  N1b N    34.6487  -13.3247
            18  O5a O    33.4655  -15.4256
            19  C1y C    35.8469  -14.0109
            20  C5x C    36.3180  -15.3404
            21  N1x N    37.7292  -15.3059
            22  C5x C    38.1324  -13.9531
            23  N1y N    36.9705  -13.1517
            24  C1b C    36.9364  -11.7602
            25  O1a O    35.7254  -11.0999
            26  O5x O    39.4758  -13.4803
            27  O5x O    35.5329  -16.4809
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     8  10 2
            10    6   8 1
            11    5  11 2
            12    4  12 1
            13   12  13 1
            14    9  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   22  26 2
            28   20  27 2
///
ENTRY       D04514                      Drug
NAME        Imiloxan hydrochloride (USAN)
FORMULA     C14H16N2O2. HCl
EXACT_MASS  280.0979
MOL_WEIGHT  280.75
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
EFFICACY    Antidepressant
TARGET      ADRA2B [HSA:151] [KO:K04139]
INTERACTION  
DBLINKS     CAS: 86710-23-8
            PubChem: 47206362
            LigandBox: D04514
ATOM        19
            1   C8x C    23.7398  -14.5742
            2   C8x C    23.7398  -15.9753
            3   C8x C    24.9531  -16.6758
            4   C8y C    26.1666  -15.9753
            5   C8y C    26.1666  -14.5742
            6   C8x C    24.9531  -13.8736
            7   O2x O    27.3800  -16.6758
            8   C1x C    28.5933  -15.9753
            9   C1y C    28.5933  -14.5742
            10  O2x O    27.3800  -13.8736
            11  C1b C    29.7919  -13.8821
            12  C8y C    30.9811  -14.5687
            13  N5x N    31.0077  -15.9696
            14  C8x C    32.3509  -16.3772
            15  C8x C    33.1537  -15.2259
            16  N4y N    32.3067  -14.1065
            17  C1b C    32.3067  -12.7065
            18  C1a C    33.5288  -12.0005
            19  X   Cl   36.9102  -15.6250
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
///
ENTRY       D04515                      Drug
NAME        Imipenem (INN);
            Imipenem anhydrous
FORMULA     C12H17N3O4S
EXACT_MASS  299.094
MOL_WEIGHT  299.3461
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Same as: C06665
            Chemical structure group: DG01212
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, carbapenem
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 64221-86-9
            PubChem: 51091233
            ChEBI: 471744
            LigandBox: D04515
            NIKKAJI: J32.525B
ATOM        20
            1   C1y C    26.6621  -13.8389
            2   C5x C    26.6621  -15.2315
            3   N1y N    27.9852  -15.2315
            4   C1y C    27.9852  -13.8389
            5   C2y C    29.3082  -15.6493
            6   C2y C    30.1439  -14.5352
            7   C1x C    29.3082  -13.4211
            8   C6a C    29.7261  -16.9723
            9   O6a O    31.1187  -16.9723
            10  O6a O    28.9600  -18.0866
            11  C1c C    25.4200  -13.1216
            12  C1a C    24.1777  -13.8389
            13  O5x O    25.4200  -15.9488
            14  O1a O    25.4203  -11.6714
            15  S2a S    31.5469  -14.5355
            16  C1b C    32.2584  -13.3040
            17  C1b C    33.7003  -13.3042
            18  N1b N    34.4071  -12.0808
            19  C2b C    35.8538  -12.0811
            20  N2a N    36.5596  -10.8598
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15   11  14 1 #Up
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
///
ENTRY       D04516                      Drug
NAME        Immune globulin intravenous pentetate (USAN);
            Macroscint (TN)
EFFICACY    Diagnostic aid
DBLINKS     CAS: 145464-27-3
            PubChem: 47206363
///
ENTRY       D04517                      Drug
NAME        Impromidine hydrochloride (USAN)
FORMULA     C14H23N7S. 3HCl
EXACT_MASS  429.1036
MOL_WEIGHT  430.8271
EFFICACY    Diagnostic aid (gastric secretion indicator), H2 receptor agonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
DBLINKS     CAS: 65573-02-6
            PubChem: 47206364
            LigandBox: D04517
            NIKKAJI: J523.398D
ATOM        25
            1   C8y C    21.3360  -14.0660
            2   C8y C    20.0017  -14.4629
            3   N5x N    21.3606  -12.6511
            4   C1b C    22.5545  -14.7633
            5   N4x N    19.1963  -13.3206
            6   C1a C    19.5397  -15.7877
            7   C8x C    20.0352  -12.1949
            8   S2a S    23.7673  -14.0660
            9   C1b C    24.9799  -14.7633
            10  C1b C    26.1925  -14.0660
            11  N1b N    27.4051  -14.7633
            12  C2c C    28.6237  -14.0660
            13  N2a N    28.6237  -12.6602
            14  N1b N    29.8363  -14.7633
            15  C1b C    31.0490  -14.0660
            16  C1b C    32.2691  -14.7732
            17  C1b C    33.4505  -14.0938
            18  C8y C    34.6448  -14.7860
            19  C8x C    34.6481  -16.1909
            20  N4x N    35.9863  -16.6204
            21  C8x C    36.8084  -15.4805
            22  N5x N    35.9783  -14.3465
            23  X   Cl   39.9450  -15.3534
            24  X   Cl   39.9450  -15.3534
            25  X   Cl   39.9450  -15.3534
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   14  15 1
            15    5   7 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   18  22 1
BRACKET     1    38.3600  -16.2400   38.3600  -14.4200
            1    40.8100  -14.4200   40.8100  -16.2400
            1  3
  ORIGINAL  1   23
  REPEAT    1   24  25
///
ENTRY       D04518                      Drug
NAME        Inalimarev (CEA, MUC-1, vaccinia virus) (USAN);
            PANVAC-V;
            Panvac (TN)
EFFICACY    Antineoplastic
COMMENT     Virotherapy product
            Treatment of pancreatic cancer, CEA-bearing tumors
DBLINKS     CAS: 685563-13-7
            PubChem: 47206365
///
ENTRY       D04519                      Drug
NAME        Incyclinide (USAN);
            Metastat (TN)
FORMULA     C19H17NO7
EXACT_MASS  371.1005
MOL_WEIGHT  371.3408
EFFICACY    Anti-acne, Antibacterial
COMMENT     Chemically modified tetracycline
DBLINKS     CAS: 15866-90-7
            PubChem: 47206366
            LigandBox: D04519
ATOM        27
            1   C8x C     9.7300  -16.5900
            2   C8x C     9.7300  -17.9900
            3   C8y C    10.9424  -18.6900
            4   C8y C    12.1549  -17.9900
            5   C8y C    12.1549  -16.5900
            6   C8x C    10.9424  -15.8900
            7   C5x C    13.3673  -18.6900
            8   C2y C    14.5797  -17.9900
            9   C1y C    14.5797  -16.5900
            10  C1x C    13.3673  -15.8900
            11  C2y C    15.7922  -18.6900
            12  C1z C    17.0046  -17.9900
            13  C1y C    17.0046  -16.5900
            14  C1x C    15.7922  -15.8900
            15  C5x C    18.2170  -18.6900
            16  C2y C    19.4295  -17.9900
            17  C2y C    19.4295  -16.5900
            18  C1x C    18.2170  -15.8900
            19  O1a O    10.9424  -20.0898
            20  O5x O    13.3673  -20.0900
            21  O1a O    15.7922  -20.0897
            22  O5x O    18.2170  -20.0899
            23  O1a O    20.6646  -15.8766
            24  C5a C    20.6646  -18.7034
            25  N1a N    21.8719  -18.0066
            26  O5a O    20.6642  -20.0899
            27  O1a O    17.0046  -19.3900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23    7  20 2
            24   11  21 1
            25   15  22 2
            26   17  23 1
            27   16  24 1
            28   24  25 1
            29   24  26 2
            30   12  27 1 #Down
///
ENTRY       D04520                      Drug
NAME        Indacrinone (USAN/INN)
FORMULA     C18H14Cl2O4
EXACT_MASS  364.0269
MOL_WEIGHT  365.2074
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
EFFICACY    Antihypertensive, Diuretic
COMMENT     Loop diuretic
INTERACTION  
DBLINKS     CAS: 57296-63-6
            PubChem: 47206367
            LigandBox: D04520
            NIKKAJI: J327.967G
ATOM        24
            1   C8y C    28.7029  -14.0027
            2   C8y C    28.7029  -15.4030
            3   C8x C    29.9156  -16.1032
            4   C8y C    31.1284  -15.4030
            5   C8y C    31.1284  -14.0027
            6   C8y C    29.9156  -13.3025
            7   C1x C    32.4602  -15.8357
            8   C1z C    33.2833  -14.7029
            9   C5x C    32.4602  -13.5700
            10  X   Cl   29.9156  -11.9024
            11  X   Cl   27.4902  -13.3025
            12  O2a O    27.4902  -16.1032
            13  C1b C    26.2944  -15.4126
            14  C6a C    25.1068  -16.0983
            15  O6a O    23.9153  -15.4101
            16  O6a O    25.1066  -17.5033
            17  O5x O    32.4602  -12.1700
            18  C1a C    34.2732  -15.6928
            19  C8y C    34.2732  -13.7130
            20  C8x C    35.6732  -13.7130
            21  C8x C    36.3732  -12.5005
            22  C8x C    35.6732  -11.2881
            23  C8x C    34.2732  -11.2881
            24  C8x C    33.5732  -12.5005
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 2
            19    8  18 1
            20    8  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
///
ENTRY       D04521                      Drug
NAME        Indecainide hydrochloride (USAN);
            Decabid (TN)
FORMULA     C20H24N2O. HCl
EXACT_MASS  344.1655
MOL_WEIGHT  344.8783
EFFICACY    Antiarrhythmic, Cardiac depressant, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 73681-12-6
            PubChem: 47206368
            LigandBox: D04521
ATOM        24
            1   C8y C    29.6456  -16.8320
            2   C8y C    31.0483  -16.8320
            3   C8y C    31.4818  -15.4979
            4   C1z C    30.3469  -14.6733
            5   C8y C    29.2121  -15.4979
            6   C8x C    31.9870  -17.8744
            7   C8x C    33.3591  -17.5828
            8   C8x C    33.7925  -16.2486
            9   C8x C    32.8539  -15.2062
            10  C8x C    27.8400  -15.2062
            11  C8x C    26.9014  -16.2486
            12  C8x C    27.3348  -17.5828
            13  C8x C    28.7069  -17.8744
            14  C1b C    31.5593  -13.9733
            15  C1b C    31.5593  -12.5733
            16  O5a O    28.9945  -12.4333
            17  C5a C    28.9945  -13.8333
            18  C1b C    32.7680  -11.8756
            19  N1b N    33.9848  -12.5781
            20  N1a N    27.7596  -14.5459
            21  C1c C    35.1617  -11.8987
            22  C1a C    36.3583  -12.5898
            23  C1a C    35.1617  -10.5002
            24  X   Cl   36.5904  -15.9914
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    3   9 2
            11    5  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    1  13 2
            16    4  14 1
            17   14  15 1
            18   16  17 2
            19    4  17 1
            20   15  18 1
            21   18  19 1
            22   17  20 1
            23   19  21 1
            24   21  22 1
            25   21  23 1
///
ENTRY       D04522                      Drug
NAME        Indisulam (USAN/INN)
FORMULA     C14H12ClN3O4S2
EXACT_MASS  384.9958
MOL_WEIGHT  385.8458
EFFICACY    Antineoplastic
COMMENT     Sulfonamide
DBLINKS     CAS: 165668-41-7
            PubChem: 47206369
            ChEBI: 145431
            PDB-CCD: EF6
            LigandBox: D04522
ATOM        24
            1   C8x C    22.8395  -17.0740
            2   C8y C    22.8336  -18.4310
            3   C8x C    24.0210  -16.4014
            4   C8x C    24.0035  -19.1154
            5   S4a S    21.6639  -19.1095
            6   C8y C    25.1908  -17.0857
            7   C8x C    25.1849  -18.4427
            8   S4a S    26.3723  -16.4131
            9   N1b N    27.6240  -15.5767
            10  C8y C    28.9139  -16.2122
            11  C8x C    28.9139  -17.6122
            12  C8x C    30.1263  -18.3122
            13  C8x C    31.3387  -17.6122
            14  C8y C    31.3387  -16.2122
            15  C8y C    30.1263  -15.5122
            16  C8y C    32.3791  -15.2754
            17  C8x C    31.8097  -13.9965
            18  N4x N    30.4174  -14.1428
            19  X   Cl   33.7747  -15.5725
            20  O3c O    27.0982  -17.5876
            21  O3c O    25.6265  -15.2065
            22  N1a N    20.4266  -19.8254
            23  O3c O    22.3569  -20.3065
            24  O3c O    20.9543  -17.8839
BOND        26
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     6   8 1
            8     8   9 1
            9     6   7 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   15  18 1
            21   16  19 1
            22    8  20 2
            23    8  21 2
            24    5  22 1
            25    5  23 2
            26    5  24 2
///
ENTRY       D04523                      Drug
NAME        Indium chlorides In 113m (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47206370
///
ENTRY       D04524                      Drug
NAME        Indium In 111 altumomab pentetate (USAN)
REMARK      ATC code: V09AX01
            Chemical structure group: DG01189
            Product (DG01189): D04527<JP> D05421<US>
EFFICACY    Diagnostic, Radioactive agent
COMMENT     Monoclonal antibody
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
DBLINKS     CAS: 139039-70-6
            PubChem: 47206371
///
ENTRY       D04525                      Drug
NAME        Indium In 111 capromab pendetide (USP);
            Prostascint (TN)
REMARK      ATC code: V09IB04
EFFICACY    Diagnostic (prostatic tumor), Radioactive agent, PSMA antibody
COMMENT     Monoclonal antibody
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     PubChem: 47206372
///
ENTRY       D04526                      Drug
NAME        Indium In 111 oxyquinoline (USP);
            Indium (111In) oxyquinoline solution;
            Indium oxine In 111 (TN)
FORMULA     (C9H6NO)3. In
EXACT_MASS  543.0399
MOL_WEIGHT  547.2681
REMARK      Product: D04526<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 65389-08-4
            PubChem: 47206373
            LigandBox: D04526
ATOM        34
            1   C8x C     8.4700  -13.7200
            2   C8x C     8.4700  -15.1200
            3   C8x C     9.6824  -15.8200
            4   C8y C    10.8949  -15.1200
            5   C8y C    10.8949  -13.7200
            6   C8y C     9.6824  -13.0200
            7   N5x N    12.1073  -13.0200
            8   C8x C    12.1073  -11.6200
            9   C8x C    10.8949  -10.9200
            10  C8x C     9.6824  -11.6200
            11  O1a O    12.1074  -15.8200 #-
            12  Z   In   13.6500  -14.1400 #3+
            13  N5x N    16.2849  -13.7900
            14  C8y C    16.2849  -12.3900
            15  C8y C    15.0724  -11.6900
            16  C8y C    17.4973  -11.6900
            17  C8x C    17.4973  -10.2900
            18  C8x C    16.2849   -9.5900
            19  C8x C    15.0724  -10.2900
            20  C8x C    17.4973  -14.4900
            21  C8x C    18.7097  -13.7900
            22  C8x C    18.7097  -12.3900
            23  O1a O    13.8600  -12.3900 #-
            24  C8x C    12.5300  -17.3600
            25  C8x C    12.5300  -18.7600
            26  C8x C    13.7424  -19.4600
            27  C8y C    14.9549  -18.7600
            28  C8y C    14.9549  -17.3600
            29  N5x N    13.7424  -16.6600
            30  C8x C    16.1673  -19.4600
            31  C8x C    17.3797  -18.7600
            32  C8x C    17.3797  -17.3600
            33  C8y C    16.1673  -16.6600
            34  O1a O    16.1673  -15.2600 #-
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    4  11 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   15  19 2
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   16  22 1
            24   15  23 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   24  29 2
            31   27  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   33  34 1
///
ENTRY       D04527                      Drug
NAME        Indium In 111 pentetate (USP);
            Indium (111In) diethylenetriamine pentaacetate injection (JAN);
            Indium DTPA In 111 (TN)
REMARK      Therapeutic category: 4300
            ATC code: V09AX01
            Chemical structure group: DG01189
            Product (DG01189): D04527<JP> D05421<US>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (radionuclide cisternography)
DBLINKS     PubChem: 47206374
///
ENTRY       D04528                      Drug
NAME        Indium In 111 satumomab pendetide (USP);
            OncoScint CR/OV (TN)
REMARK      ATC code: V09IB02
EFFICACY    Diagnostic, Radioactive agent
COMMENT     Monoclonal antibody
            Diagnosis of ovarian and colorectal carcinoma
DBLINKS     CAS: 138955-27-8
            PubChem: 47206375
///
ENTRY       D04529                      Drug
NAME        Indolidan (USAN/INN)
FORMULA     C14H15N3O2
EXACT_MASS  257.1164
MOL_WEIGHT  257.2878
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01758  Pimobendan type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01758  Pimobendan type cardiotonic
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 100643-96-7
            PubChem: 47206376
            LigandBox: D04529
            NIKKAJI: J326.574I
ATOM        19
            1   C1x C    13.9300  -27.3000
            2   C5x C    13.9300  -28.7000
            3   N1x N    15.1424  -29.4000
            4   N2x N    16.3549  -28.7000
            5   C2y C    16.3549  -27.3000
            6   C1x C    15.1424  -26.6000
            7   C8y C    17.5860  -26.5890
            8   C8x C    18.7912  -27.2847
            9   C8y C    20.0035  -26.5846
            10  C8y C    20.0035  -25.1846
            11  C8x C    18.7983  -24.4889
            12  C8x C    17.5859  -25.1890
            13  C1z C    21.3351  -27.0171
            14  C5x C    22.1579  -25.8845
            15  N1x N    21.3349  -24.7519
            16  O5x O    23.5899  -25.8840
            17  O5x O    12.7176  -29.4000
            18  C1a C    22.5475  -27.7171
            19  C1a C    20.3451  -28.0071
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   14  16 2
            19    2  17 2
            20   13  18 1
            21   13  19 1
///
ENTRY       D04530                      Drug
NAME        Indoprofen (USAN/INN)
FORMULA     C17H15NO3
EXACT_MASS  281.1052
MOL_WEIGHT  281.3059
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE10
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Propionic acid derivative
INTERACTION  
DBLINKS     CAS: 31842-01-0
            PubChem: 47206377
            ChEBI: 76162
            LigandBox: D04530
            NIKKAJI: J19.918D
ATOM        21
            1   C8x C    37.3901  -12.4036
            2   C8y C    37.3901  -13.8104
            3   C8x C    38.6083  -14.5137
            4   C8x C    39.8267  -13.8104
            5   C8y C    39.8267  -12.4036
            6   C8x C    38.6083  -11.7002
            7   N1y N    36.1718  -14.5137
            8   C1c C    41.0638  -11.6891
            9   C5x C    34.8551  -14.0903
            10  C8y C    34.0429  -15.2136
            11  C8y C    34.8602  -16.3332
            12  C1x C    36.1775  -15.9018
            13  C6a C    42.2748  -12.3882
            14  C1a C    41.0635  -10.2935
            15  O6a O    43.4628  -11.7021
            16  O6a O    42.2752  -13.8100
            17  C8x C    32.6509  -15.3631
            18  C8x C    32.0844  -16.6433
            19  C8x C    32.9016  -17.7629
            20  C8x C    34.2936  -17.6134
            21  O5x O    34.4132  -12.7432
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 1
            14    8  13 1
            15    8  14 1
            16   13  15 1
            17   13  16 2
            18   10  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   11  20 1
            23    9  21 2
///
ENTRY       D04531                      Drug
NAME        Indoramin (USAN/INN)
FORMULA     C22H25N3O
EXACT_MASS  347.1998
MOL_WEIGHT  347.4534
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CA02
            Chemical structure group: DG00254
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Indole derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 26844-12-2
            PubChem: 47206378
            LigandBox: D04531
            NIKKAJI: J10.427B
ATOM        26
            1   C8x C     5.8100  -17.2900
            2   C8x C     5.8100  -18.6900
            3   C8x C     7.0224  -19.3900
            4   C8y C     8.2349  -18.6900
            5   C8y C     8.2349  -17.2900
            6   C8x C     7.0224  -16.5900
            7   N4x N     9.5664  -19.1226
            8   C8x C    10.3893  -17.9900
            9   C8y C     9.5664  -16.8574
            10  C1b C     9.5664  -15.4574
            11  C1b C    10.7908  -14.7502
            12  N1y N    12.0037  -15.4502
            13  C1x C    12.0044  -16.8696
            14  C1x C    13.2172  -17.5690
            15  C1y C    14.4292  -16.8684
            16  C1x C    14.4285  -15.4490
            17  C1x C    13.2157  -14.7496
            18  N1b N    15.6358  -17.5642
            19  C5a C    16.8259  -16.8761
            20  C8y C    18.0166  -17.5628
            21  O5a O    16.8253  -15.4702
            22  C8x C    18.0174  -18.9697
            23  C8x C    19.2302  -19.6690
            24  C8x C    20.4423  -18.9683
            25  C8x C    20.4415  -17.5614
            26  C8x C    19.2286  -16.8621
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   20  26 1
///
ENTRY       D04532                      Drug
NAME        Indoramin hydrochloride (USAN)
FORMULA     C22H25N3O. HCl
EXACT_MASS  383.1764
MOL_WEIGHT  383.9143
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CA02
            Chemical structure group: DG00254
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 38821-52-2
            PubChem: 47206379
            LigandBox: D04532
            NIKKAJI: J321.775B
ATOM        27
            1   X   Cl   33.6000  -17.6400
            2   C8x C    17.0100  -18.2700
            3   C8x C    17.0100  -19.6700
            4   C8x C    18.2000  -20.3700
            5   C8y C    19.4600  -19.6700
            6   C8y C    19.4600  -18.2700
            7   C8x C    18.2000  -17.5700
            8   N4x N    20.7900  -20.0900
            9   C8x C    21.5600  -18.9700
            10  C8y C    20.7900  -17.8500
            11  C1b C    20.7900  -16.4500
            12  C1b C    21.9800  -15.7500
            13  N1y N    23.1700  -16.4500
            14  C1x C    23.1700  -17.8500
            15  C1x C    24.4300  -18.5500
            16  C1y C    25.6200  -17.8500
            17  C1x C    25.6200  -16.4500
            18  C1x C    24.4300  -15.7500
            19  N1b N    26.8100  -18.5500
            20  C5a C    28.0000  -17.8500
            21  C8y C    29.1900  -18.5500
            22  O5a O    28.0000  -16.4500
            23  C8x C    29.1900  -19.9500
            24  C8x C    30.4500  -20.6500
            25  C8x C    31.6400  -19.9500
            26  C8x C    31.6400  -18.5500
            27  C8x C    30.4500  -17.8500
BOND        29
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
///
ENTRY       D04533                      Drug
NAME        Indorenate hydrochloride (USAN)
FORMULA     C13H16N2O3. HCl
EXACT_MASS  284.0928
MOL_WEIGHT  284.7387
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
EFFICACY    Antihypertensive, Serotonin receptor agonist
TARGET      HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 72318-55-9
            PubChem: 47206380
            LigandBox: D04533
ATOM        19
            1   C8x C    27.1960  -16.8585
            2   C8y C    27.1960  -15.4538
            3   C8x C    28.3901  -14.7514
            4   C8y C    29.6543  -15.4538
            5   C8y C    29.6543  -16.8585
            6   C8x C    28.3901  -17.5609
            7   C8y C    30.9888  -15.0324
            8   C8x C    31.7614  -16.1562
            9   N4x N    30.9888  -17.2800
            10  O2a O    26.0020  -14.7514
            11  C1a C    24.8080  -15.4538
            12  C1c C    30.9888  -13.6324
            13  C7a C    32.2092  -12.9276
            14  C1b C    29.7998  -12.9461
            15  N1a N    28.6010  -13.6386
            16  O7a O    33.4244  -13.6289
            17  C1a C    34.6018  -12.9489
            18  O6a O    32.2089  -11.5500
            19  X   Cl   35.9054  -17.2800
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13    7  12 1
            14   12  13 1
            15   12  14 1
            16   14  15 1
            17   13  16 1
            18   16  17 1
            19   13  18 2
///
ENTRY       D04534                      Drug
NAME        Indoxole (USAN)
FORMULA     C22H19NO2
EXACT_MASS  329.1416
MOL_WEIGHT  329.3918
EFFICACY    Anti-inflammatory, Antipyretic
DBLINKS     CAS: 5034-76-4
            PubChem: 47206381
            LigandBox: D04534
            NIKKAJI: J8.799H
ATOM        25
            1   C8x C    24.8752  -17.8135
            2   C8x C    24.8752  -16.4111
            3   C8x C    26.0672  -15.7099
            4   C8y C    27.3294  -16.4111
            5   C8y C    27.3294  -17.8135
            6   C8x C    26.0672  -18.5147
            7   C8y C    28.6617  -15.9904
            8   C8y C    29.4330  -17.1123
            9   N4x N    28.6617  -18.2342
            10  C8y C    30.8354  -17.1123
            11  C8x C    31.5366  -18.3267
            12  C8x C    32.9390  -18.3267
            13  C8y C    33.6402  -17.1123
            14  C8x C    32.9390  -15.8978
            15  C8x C    31.5366  -15.8978
            16  O2a O    35.0425  -17.1123
            17  C1a C    35.7437  -18.3267
            18  C8y C    28.6617  -14.5904
            19  C8x C    29.8628  -13.8965
            20  C8x C    29.8624  -12.4965
            21  C8y C    28.6497  -11.7968
            22  C8x C    27.4487  -12.4907
            23  C8x C    27.4490  -13.8907
            24  O2a O    28.6489  -10.4301
            25  C1a C    29.8467   -9.7375
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20    7  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28   24  25 1
///
ENTRY       D04535                      Drug
NAME        Indriline hydrochloride (USAN)
FORMULA     C19H21N. HCl
EXACT_MASS  299.1441
MOL_WEIGHT  299.8377
EFFICACY    Stimulant (central)
DBLINKS     CAS: 2988-32-1
            PubChem: 47206382
            LigandBox: D04535
ATOM        21
            1   C8x C    26.0240  -15.4485
            2   C8x C    26.0240  -16.8465
            3   C8x C    27.2347  -17.5455
            4   C8y C    28.4455  -16.8465
            5   C8y C    28.4455  -15.4485
            6   C8x C    27.2347  -14.7495
            7   C2x C    29.7751  -17.2785
            8   C2x C    30.5969  -16.1475
            9   C1z C    29.7751  -15.0165
            10  C1b C    30.9858  -14.3175
            11  C1b C    32.2029  -15.0201
            12  N1c N    33.3889  -14.3351
            13  C1a C    34.5786  -15.0219
            14  C1a C    33.3889  -12.9323
            15  C8y C    29.7751  -13.6165
            16  C8x C    30.9544  -12.9362
            17  C8x C    30.9548  -11.5362
            18  C8x C    29.7426  -10.8358
            19  C8x C    28.5634  -11.5161
            20  C8x C    28.5629  -12.9161
            21  X   Cl   34.6219  -17.2659
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16    9  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
///
ENTRY       D04536                      Drug
NAME        Influenza virus vaccine (USP);
            FluShield (TN);
            Fluarix quadrivalent (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07BB01
            Chemical structure group: DG00674
            Product (DG00674): D05182<JP>
EFFICACY    Active immunization (influenza virus)
INTERACTION  
DBLINKS     PubChem: 47206383
///
ENTRY       D04537                      Drug
NAME        Ingliforib (USAN/INN)
FORMULA     C23H24ClN3O5
EXACT_MASS  457.1404
MOL_WEIGHT  457.9068
EFFICACY    Antidiabetic, Glycogen phosphorylase inhibitor
COMMENT     Treatment of type 2 diabetes mellitus
TARGET      PYG [HSA:5834 5836 5837] [KO:K00688]
DBLINKS     CAS: 186392-65-4
            PubChem: 47206384
            ChEBI: 167777
            LigandBox: D04537
ATOM        32
            1   C8y C    24.0158  -14.3861
            2   C8x C    24.0158  -15.7952
            3   C8x C    25.2360  -16.4997
            4   C8y C    26.4564  -15.7952
            5   C8y C    26.4564  -14.3861
            6   C8x C    25.2360  -13.6816
            7   N4x N    27.7965  -16.2306
            8   C8y C    28.6247  -15.0907
            9   C8x C    27.7965  -13.9507
            10  X   Cl   22.7955  -13.6816
            11  C5a C    30.0043  -15.0907
            12  O5a O    30.7088  -16.3109
            13  N1b N    30.7088  -13.8704
            14  C1c C    32.1177  -13.8704
            15  C1c C    32.8321  -15.1076
            16  C5a C    34.2314  -15.1074
            17  N1y N    34.9289  -16.3151
            18  O5a O    34.9431  -13.8744
            19  C1x C    34.5198  -17.6348
            20  C1y C    35.6483  -18.4323
            21  C1y C    36.7554  -17.6055
            22  C1x C    36.3113  -16.2970
            23  C1b C    32.8127  -12.6671
            24  C8y C    32.1227  -11.4722
            25  C8x C    32.8152  -10.2731
            26  C8x C    32.1107   -9.0527
            27  C8x C    30.7016   -9.0526
            28  C8x C    30.0092  -10.2517
            29  C8x C    30.7137  -11.4721
            30  O1a O    32.1326  -16.3193
            31  O1a O    35.6671  -19.8079
            32  O1a O    38.0813  -18.0178
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12    8  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   14  23 1 #Up
            33   15  30 1 #Down
            34   20  31 1 #Down
            35   21  32 1 #Down
///
ENTRY       D04538                      Drug
NAME        Inocoterone acetate (USAN)
FORMULA     C18H26O3
EXACT_MASS  290.1882
MOL_WEIGHT  290.3972
EFFICACY    Anti-acne
DBLINKS     CAS: 83646-86-0
            PubChem: 47206385
            LigandBox: D04538
            NIKKAJI: J667.954D
ATOM        21
            1   C1x C    26.1070  -13.8558
            2   C5x C    26.1070  -15.2555
            3   C2y C    27.3192  -15.9553
            4   C2y C    28.5314  -15.2555
            5   C1y C    28.5314  -13.8558
            6   C1x C    27.3192  -13.1560
            7   C1x C    29.7435  -15.9553
            8   C1x C    30.9556  -15.2555
            9   C1z C    30.9556  -13.8558
            10  C1y C    29.7435  -13.1560
            11  O5x O    24.8949  -15.9553
            12  C1y C    31.9958  -12.9192
            13  C1x C    31.4265  -11.6406
            14  C1x C    30.0345  -11.7869
            15  C1b C    27.3192  -17.3548
            16  C1a C    26.0902  -18.0644
            17  C1a C    32.1677  -14.5557
            18  O7a O    33.3604  -13.2095
            19  C1a C    35.7852  -13.2095
            20  C7a C    34.5728  -12.5095
            21  O6a O    34.5729  -11.1300
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 2
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    3  15 1
            18   15  16 1
            19    9  17 1 #Down
            20   12  18 1 #Down
            21   19  20 1
            22   18  20 1
            23   20  21 2
///
ENTRY       D04539                      Drug
NAME        Insulin detemir (USAN/INN);
            Insulin detemir (genetical recombination) (JAN);
            Levemir (TN)
FORMULA     C267H402N64O76S6
EXACT_MASS  5912.7883
MOL_WEIGHT  5916.822
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro
            Lys-C14H27O
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01797  Insulin analog, long-acting
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Therapeutic category: 2492
            ATC code: A10AE05
            Product: D04539<JP/US>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     Insulin analog
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 169148-63-4
            PubChem: 17398128
            NIKKAJI: J2.337.674A
///
ENTRY       D04540                      Drug
NAME        Insulin glulisine (USAN/INN);
            Insulin glulisine (genetical recombination) (JAN);
            Apidra (TN)
FORMULA     C258H384N64O78S6
EXACT_MASS  5818.6373
MOL_WEIGHT  5822.5816
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (B chain) Phe Val Lys Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro Glu Thr
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01796  Insulin analog, fast-acting
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Therapeutic category: 2492
            ATC code: A10AB06
            Product: D04540<JP/US>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     Insulin analog
            Treatment of type 1 and type 2 diabetes
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 207748-29-6
            PubChem: 47206386
///
ENTRY       D04541            Mixture   Drug
NAME        Insulin human, isophane (USP)
COMPONENT   Insulin human [DR:D03230], Isophane insulin [DR:D04547]
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
EFFICACY    Antidiabetic, Insulin receptor agonist
COMMENT     Component of Humulin 70/30 (TN)
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     PubChem: 47206387
///
ENTRY       D04542                      Drug
NAME        Insulin human zinc (USP)
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
EFFICACY    Antidiabetic, Insulin receptor agonist
COMMENT     Mixture of Insulin human [DR:D03230] and Insulin protamine zinc
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     PubChem: 47206388
///
ENTRY       D04543                      Drug
NAME        Insulin human zinc, extended (USP)
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     PubChem: 47206389
///
ENTRY       D04544                      Drug
NAME        Insulin I 125 (USAN);
            Imusay-125 (TN)
EFFICACY    Diagnostic, Radioactive agent, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
DBLINKS     PubChem: 47206390
///
ENTRY       D04545                      Drug
NAME        Insulin I 131 (USAN);
            Imusay-131 (TN)
EFFICACY    Diagnostic, Radioactive agent, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
DBLINKS     CAS: 37294-43-2
            PubChem: 47206391
///
ENTRY       D04546                      Drug
NAME        Insulin, dalanated (USAN)
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
DBLINKS     CAS: 9004-10-8
            PubChem: 47206392
            NIKKAJI: J2.730.443E
///
ENTRY       D04547                      Drug
NAME        Insulin, isophane (USP);
            Isophane insulin human (genetical recombination) injectable aqueous suspension (JP18);
            Isophane insulin (aqueous suspension) (JAN);
            Humalog PEN (TN)
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Product: D04547<JP>
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 53027-39-7
            PubChem: 17398129
///
ENTRY       D04548                      Drug
NAME        Insulin, neutral (USAN);
            Neutral insulin injection (INN)
REMARK      ATC code: A10AB03 A10AC03 A10AD03 A10AE03
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     CAS: 12584-58-6
            PubChem: 47206393
///
ENTRY       D04549                      Drug
NAME        Insulin zinc, extended (USP);
            Ultralente iletin (TN)
CLASS       Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     PubChem: 47206394
///
ENTRY       D04550                      Drug
NAME        Insulin zinc, prompt (USP);
            Semilente iletin (TN)
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     PubChem: 47206395
///
ENTRY       D04551                      Drug
NAME        Insulin zinc (USP);
            Lente iletin (TN)
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 8049-62-5
            PubChem: 47206396
///
ENTRY       D04552                      Drug
NAME        Interferon alfa-n1 (USAN);
            alfa-Interferon;
            Well-feron (TN)
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB06
            Chemical structure group: DG01750
            Product (DG01750): D02745<US> D03305<JP> D04553<US>
EFFICACY    Antineoplastic, Biological response modifier
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 308067-63-2
            PubChem: 47206397
///
ENTRY       D04553                      Drug
NAME        Interferon alfa-n3 (USAN);
            Alferon N (TN)
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Chemical structure group: DG01750
            Product (DG01750): D02745<US> D03305<JP> D04553<US>
EFFICACY    Antineoplastic, Biological response modifier
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     PubChem: 47206398
///
ENTRY       D04554                      Drug
NAME        Interferon beta-1a (USAN);
            Interferon beta-1a (genetical recombination) (JAN);
            Avonex (TN);
            Rebif (TN)
FORMULA     C908H1406N246O252S7
EXACT_MASS  20012.2812
MOL_WEIGHT  20024.8312
SEQUENCE    MSYNLLGFLQ RSSNFQCQKL LWQLNGRLEY CLKDRMNFDI PEEIKQLQQF QKEDAALTIY
            EMLQNIFAIF RQDSSSTGWN ETIVENLLAN VYHQINHLKT VLEEKLEKED FTRGKLMSSL
            HLKRYYGRIL HYLKAKEYSH CAWTIVRVEI LRNFYFINRL TGYLRN
            (Disulfide bridge: 31-141)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      Therapeutic category: 6399
            ATC code: L03AB07
            Chemical structure group: DG01751
            Product (DG01751): D00746<JP/US> D03304<JP> D04554<JP/US>
EFFICACY    Antineoplastic, Biological response modifier
  DISEASE   Multiple sclerosis [DS:H01490]
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 145258-61-3
            PubChem: 47206399
///
ENTRY       D04555                      Drug
NAME        Intrazole (USAN)
FORMULA     C17H12ClN5O
EXACT_MASS  337.073
MOL_WEIGHT  337.7631
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 15992-13-9
            PubChem: 47206400
            LigandBox: D04555
            NIKKAJI: J9.019K
ATOM        24
            1   C8x C    25.4901  -13.5628
            2   C8x C    25.4901  -14.9558
            3   C8x C    26.6964  -15.6523
            4   C8y C    27.9029  -14.9558
            5   C8y C    27.9029  -13.5628
            6   C8x C    26.6964  -12.8663
            7   N4y N    29.2277  -15.3862
            8   C8x C    30.0465  -14.2593
            9   C8y C    29.2277  -13.1323
            10  C1b C    29.6566  -11.8122
            11  C8y C    31.0566  -11.8122
            12  N4x N    31.8959  -12.9677
            13  N5x N    33.2542  -12.5265
            14  N5x N    33.2544  -11.0984
            15  N5x N    31.8962  -10.6569
            16  C5a C    29.6670  -16.7395
            17  C8y C    31.0670  -16.7395
            18  O5a O    28.8530  -17.8596
            19  C8x C    31.7661  -17.9504
            20  C8x C    33.1661  -17.9504
            21  C8y C    33.8660  -16.7379
            22  C8x C    33.1670  -15.5271
            23  C8x C    31.7670  -15.5271
            24  X   Cl   35.2800  -16.7380
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   11  15 2
            18    7  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   21  24 1
///
ENTRY       D04556                      Drug
NAME        Intriptyline hydrochloride (USAN)
FORMULA     C21H19N. HCl
EXACT_MASS  321.1284
MOL_WEIGHT  321.8432
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 27466-29-1
            PubChem: 47206401
            LigandBox: D04556
            NIKKAJI: J243.808I
ATOM        23
            1   C8y C    27.0514  -15.2295
            2   C2y C    28.3231  -14.6486
            3   C8y C    29.6142  -15.3121
            4   C8y C    29.8672  -16.6368
            5   C8y C    26.7179  -16.6005
            6   C2x C    28.9824  -17.7277
            7   C2x C    27.5790  -17.7075
            8   C8x C    31.1913  -17.0976
            9   C8x C    32.2525  -16.1814
            10  C8x C    31.9996  -14.8566
            11  C8x C    30.6755  -14.3957
            12  C8x C    26.0373  -14.2613
            13  C8x C    24.6918  -14.6555
            14  C8x C    24.3582  -16.0266
            15  C8x C    25.3724  -16.9948
            16  C2b C    28.3552  -13.2517
            17  C3b C    29.5184  -12.5071
            18  C3b C    30.7309  -11.8071
            19  C1b C    32.0133  -11.1071
            20  N1c N    33.2178  -11.8027
            21  C1a C    34.4420  -11.0957
            22  C1a C    33.2171  -13.2296
            23  X   Cl   36.3073  -15.7047
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    2  16 2
            19   16  17 1
            20   17  18 3
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D04557                      Drug
NAME        Iobenguane I 123 (USP);
            Adreview (TN)
REMARK      ATC code: V09IX01
            Chemical structure group: DG01193
            Product (DG01193): D01729<JP> D04559<US>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     See [DR:D01729 D04559]
DBLINKS     PubChem: 47206402
///
ENTRY       D04559                      Drug
NAME        Iobenguane sulfate I 123 (USAN);
            Adreview (TN);
            I 123 mibg (TN)
FORMULA     (C8H10IN3)2. H2SO4
EXACT_MASS  643.9524
MOL_WEIGHT  648.2576
REMARK      ATC code: V09IX01
            Chemical structure group: DG01193
            Product (DG01193): D01729<JP> D04559<US>
EFFICACY    Diagnostic aid (adrenomedullary disorders, neuroendocrine tumors), Radioactive agent
COMMENT     detection of primary or metastatic pheochromocytoma or neuroblastoma
DBLINKS     CAS: 139755-80-9
            PubChem: 47206403
            LigandBox: D04559
ATOM        29
            1   C8x C    21.0690  -15.8367
            2   C8x C    19.8830  -15.1390
            3   C8y C    21.0690  -17.1622
            4   C8x C    18.6970  -15.8367
            5   C8x C    19.8830  -17.8598
            6   C8y C    18.6970  -17.1622
            7   X   I    17.1622  -18.2087
            8   C1b C    22.2550  -17.9296
            9   N1b N    23.3712  -17.2320
            10  C2c C    24.5572  -17.9296
            11  N1a N    25.7432  -17.2320
            12  N2a N    24.5572  -19.2551
            13  S4a S    31.1848  -17.2320
            14  O1d O    31.1848  -15.8367
            15  O1d O    31.1848  -18.6273
            16  O1d O    29.7895  -17.2320
            17  O1d O    32.5801  -17.2320
            18  C8x C    21.0690  -15.8367
            19  C8x C    19.8830  -15.1390
            20  C8x C    18.6970  -15.8367
            21  C8y C    18.6970  -17.1622
            22  C8x C    19.8830  -17.8598
            23  C8y C    21.0690  -17.1622
            24  C1b C    22.2550  -17.9296
            25  N1b N    23.3712  -17.2320
            26  C2c C    24.5572  -17.9296
            27  N1a N    25.7432  -17.2320
            28  N2a N    24.5572  -19.2551
            29  X   I    17.1622  -18.2087
BOND        28
            1    13  14 2
            2    13  15 2
            3    13  16 1
            4    13  17 1
            5     4   6 2
            6     5   6 1
            7     6   7 1
            8     3   8 1
            9     1   2 2
            10    8   9 1
            11    1   3 1
            12    9  10 1
            13    2   4 1
            14   10  11 1
            15    3   5 2
            16   10  12 2
            17   20  21 2
            18   22  21 1
            19   21  29 1
            20   23  24 1
            21   18  19 2
            22   24  25 1
            23   18  23 1
            24   25  26 1
            25   19  20 1
            26   26  27 1
            27   23  22 2
            28   26  28 2
BRACKET     1    15.8200  -20.0900   15.8200  -14.4200
            1    27.1600  -14.4200   27.1600  -20.0900
            1  2
  ORIGINAL  1    1   2   4   6   5   3   8   9  10  11  12   7
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D04560                      Drug
NAME        Iobenguane sulfate I 131 (USAN);
            Iobenguane sulfate I 131 (TN)
FORMULA     (C8H10IN3)2. H2SO4
EXACT_MASS  651.9529
MOL_WEIGHT  648.2576
REMARK      ATC code: V09IX02 V10XA02
            Chemical structure group: DG01194
            Product (DG01194): D03308<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 149210-33-3
            PubChem: 47206404
            LigandBox: D04560
ATOM        29
            1   C8x C    27.4390  -13.1067
            2   C8x C    26.2530  -12.4090
            3   C8y C    27.4390  -14.4322
            4   C8x C    25.0670  -13.1067
            5   C8x C    26.2530  -15.1298
            6   C8y C    25.0670  -14.4322
            7   X   I    23.5322  -15.4787
            8   C1b C    28.6250  -15.1996
            9   N1b N    29.7412  -14.5020
            10  C2c C    30.9272  -15.1996
            11  N1a N    32.1132  -14.5020
            12  N2a N    30.9272  -16.5251
            13  S4a S    37.5548  -14.5020
            14  O1d O    37.5548  -13.1067
            15  O1d O    37.5548  -15.8973
            16  O1d O    36.1595  -14.5020
            17  O1d O    38.9501  -14.5020
            18  C8x C    27.4390  -13.1067
            19  C8x C    26.2530  -12.4090
            20  C8x C    25.0670  -13.1067
            21  C8y C    25.0670  -14.4322
            22  C8x C    26.2530  -15.1298
            23  C8y C    27.4390  -14.4322
            24  C1b C    28.6250  -15.1996
            25  N1b N    29.7412  -14.5020
            26  C2c C    30.9272  -15.1996
            27  N1a N    32.1132  -14.5020
            28  N2a N    30.9272  -16.5251
            29  X   I    23.5322  -15.4787
BOND        28
            1    13  14 2
            2    13  15 2
            3    13  16 1
            4    13  17 1
            5     4   6 2
            6     5   6 1
            7     6   7 1
            8     3   8 1
            9     1   2 2
            10    8   9 1
            11    1   3 1
            12    9  10 1
            13    2   4 1
            14   10  11 1
            15    3   5 2
            16   10  12 2
            17   20  21 2
            18   22  21 1
            19   21  29 1
            20   23  24 1
            21   18  19 2
            22   24  25 1
            23   18  23 1
            24   25  26 1
            25   19  20 1
            26   26  27 1
            27   23  22 2
            28   26  28 2
BRACKET     1    22.1200  -17.2900   22.1200  -11.6200
            1    33.4600  -11.6200   33.4600  -17.2900
            1  2
  ORIGINAL  1    1   2   4   6   5   3   8   9  10  11  12   7
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D04561                      Drug
NAME        Iocanlidic acid I 123 (USAN);
            Iocanlidic acid (123I) (INN)
FORMULA     C21H33IO2
EXACT_MASS  440.1537
MOL_WEIGHT  444.39
EFFICACY    Diagnostic aid (cardiac disease), Radioactive agent
DBLINKS     CAS: 74855-17-7
            PubChem: 47206405
            LigandBox: D04561
ATOM        24
            1   C8y C    20.0295  -13.0382
            2   C8x C    20.0295  -14.4395
            3   C8x C    21.2431  -15.1402
            4   C8y C    22.4567  -14.4395
            5   C8x C    22.4567  -13.0382
            6   C8x C    21.2431  -12.3375
            7   X   I    18.8160  -12.3375
            8   C1b C    23.6890  -15.1512
            9   C1b C    24.8953  -14.4548
            10  C6a C    26.4276  -15.1402
            11  O6a O    27.6412  -14.4395
            12  O6a O    26.4269  -16.5196
            13  C1b C    23.6890  -15.1512
            14  C1b C    24.8953  -14.4548
            15  C1b C    23.6890  -15.1512
            16  C1b C    24.8953  -14.4548
            17  C1b C    23.6890  -15.1512
            18  C1b C    24.8953  -14.4548
            19  C1b C    23.6890  -15.1512
            20  C1b C    24.8953  -14.4548
            21  C1b C    23.6890  -15.1512
            22  C1b C    24.8953  -14.4548
            23  C1b C    23.6890  -15.1512
            24  C1b C    24.8953  -14.4548
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8    10  11 1
            9    10  12 2
            10    4   8 1
            11    8   9 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  10 1
BRACKET     1    23.4500  -16.0300   23.4500  -14.0000
            1    24.9900  -14.0000   24.9900  -16.0300
            1  7
  ORIGINAL  1    8   9
  REPEAT    1   13  14  15  16  17  18  19  20  21  22  23  24
///
ENTRY       D04562                      Drug
NAME        Iocarmate meglumine (USAN);
            Dimeray (TN)
FORMULA     C24H20I6N4O8. (C7H17NO5)2
EXACT_MASS  1643.7763
MOL_WEIGHT  1644.2916
REMARK      ATC code: V08AA08
            Chemical structure group: DG01177
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 54605-45-7
            PubChem: 47206406
            LigandBox: D04562
            NIKKAJI: J269.063B
ATOM        68
            1   C8y C    22.8665  -11.3708
            2   C8y C    22.8665  -12.7716
            3   C8y C    24.0826  -13.4720
            4   C8y C    25.2916  -12.7716
            5   C8y C    25.2916  -11.3708
            6   C8y C    24.0826  -10.6703
            7   C6a C    24.0843   -9.2695
            8   O6a O    25.2983   -8.5705
            9   O6a O    22.8721   -8.5675
            10  X   I    21.6536  -10.6696
            11  X   I    26.5053  -10.6712
            12  X   I    24.0843  -14.8728
            13  N1b N    26.5053  -13.4711
            14  C5a C    21.6536  -13.4727
            15  N1b N    20.4403  -12.7728
            16  O5a O    21.6545  -14.8735
            17  C5a C    27.7178  -12.7698
            18  C1b C    28.9315  -13.4693
            19  O5a O    27.7168  -11.3689
            20  C1b C    30.1443  -12.7681
            21  C1b C    31.3580  -13.4674
            22  C1b C    32.5705  -12.7662
            23  C5a C    33.7842  -13.4657
            24  N1b N    34.9969  -12.7643
            25  O5a O    33.7853  -14.8665
            26  C8y C    36.2105  -13.4638
            27  C8y C    36.2108  -14.8581
            28  C8y C    37.4245  -15.5576
            29  C8y C    38.6371  -14.8562
            30  C8y C    38.6360  -13.4554
            31  C8y C    37.4225  -12.7560
            32  X   I    34.9980  -15.5589
            33  C6a C    37.4255  -16.9584
            34  O6a O    36.2129  -17.6597
            35  X   I    39.8508  -15.5557
            36  C5a C    39.8487  -12.7541
            37  O5a O    39.8477  -11.3533
            38  X   I    37.4183  -11.3552
            39  O6a O    38.6393  -17.6579
            40  N1b N    41.0624  -13.4537
            41  C1a C    19.2428  -13.4644
            42  C1a C    42.2577  -12.7623
            43  C1a C    21.6795  -18.2299
            44  N1b N    22.8912  -17.5307
            45  C1b C    24.1030  -18.2299
            46  C1c C    25.3146  -17.5307
            47  C1c C    26.5264  -18.2299
            48  C1c C    27.7382  -17.5307
            49  C1c C    28.9499  -18.2299
            50  C1b C    30.1616  -17.5774
            51  O1a O    31.3734  -18.2764
            52  O1a O    25.3146  -16.1326
            53  O1a O    26.5264  -19.6280
            54  O1a O    27.7382  -16.1326
            55  O1a O    28.9499  -19.6745
            56  C1a C    21.6795  -18.2299
            57  N1b N    22.8912  -17.5307
            58  C1b C    24.1030  -18.2299
            59  C1c C    25.3146  -17.5307
            60  C1c C    26.5264  -18.2299
            61  O1a O    26.5264  -19.6280
            62  C1c C    27.7382  -17.5307
            63  C1c C    28.9499  -18.2299
            64  C1b C    30.1616  -17.5774
            65  O1a O    31.3734  -18.2764
            66  O1a O    28.9499  -19.6745
            67  O1a O    27.7382  -16.1326
            68  O1a O    25.3146  -16.1326
BOND        67
            1    20  21 1
            2     4   5 1
            3    21  22 1
            4     5  11 1
            5    22  23 1
            6     5   6 2
            7    23  24 1
            8     3  12 1
            9    23  25 2
            10    6   1 1
            11   24  26 1
            12    4  13 1
            13    2  14 1
            14    6   7 1
            15   14  15 1
            16   26  27 2
            17   27  28 1
            18   28  29 2
            19   29  30 1
            20   30  31 2
            21   31  26 1
            22    1   2 2
            23   27  32 1
            24   14  16 2
            25   28  33 1
            26    7   8 1
            27   33  34 2
            28   13  17 1
            29   29  35 1
            30    2   3 1
            31   30  36 1
            32   17  18 1
            33   36  37 2
            34    7   9 2
            35   31  38 1
            36   17  19 2
            37   33  39 1
            38    3   4 2
            39   36  40 1
            40   18  20 1
            41    1  10 1
            42   15  41 1
            43   40  42 1
            44   48  49 1
            45   45  46 1
            46   49  50 1
            47   50  51 1
            48   46  47 1
            49   46  52 1 #Down
            50   44  45 1
            51   47  53 1 #Down
            52   47  48 1
            53   48  54 1 #Down
            54   43  44 1
            55   49  55 1 #Up
            56   62  63 1
            57   58  59 1
            58   63  64 1
            59   64  65 1
            60   59  60 1
            61   59  68 1 #Down
            62   57  58 1
            63   60  61 1 #Down
            64   60  62 1
            65   62  67 1 #Down
            66   56  57 1
            67   63  66 1 #Up
BRACKET     1    19.8800  -20.3000   19.8800  -15.5400
            1    32.7600  -15.5400   32.7600  -20.3000
            1  2
  ORIGINAL  1   43  44  45  46  47  53  48  49  50  51  55  54  52
  REPEAT    1   56  57  58  59  60  61  62  63  64  65  66  67  68
///
ENTRY       D04563                      Drug
NAME        Iocetamic acid (USAN);
            Cholebrine (TN)
FORMULA     C12H13I3N2O3
EXACT_MASS  613.806
MOL_WEIGHT  613.9566
REMARK      ATC code: V08AC07
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 16034-77-8
            PubChem: 47206407
            LigandBox: D04563
            NIKKAJI: J9.024G
ATOM        20
            1   C8y C    28.0764  -17.2844
            2   C8y C    29.2910  -17.9910
            3   C8y C    26.8618  -17.9852
            4   C8y C    29.2910  -19.3926
            5   X   I    30.4999  -17.2727
            6   C8x C    26.8618  -19.3868
            7   X   I    25.6412  -17.2785
            8   C8y C    28.0764  -20.0876
            9   N1a N    30.4999  -20.0817
            10  X   I    28.0706  -21.4890
            11  N1c N    28.0788  -15.8900
            12  C1b C    29.2859  -15.1960
            13  C5a C    26.8610  -15.1841
            14  C1a C    25.6592  -15.8753
            15  O5a O    26.8635  -13.7901
            16  C1c C    29.2885  -13.7903
            17  C6a C    30.4807  -13.1046
            18  C1a C    28.0560  -13.0755
            19  O6a O    31.6626  -13.7897
            20  O6a O    30.4835  -11.6904
BOND        20
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     8  10 1
            10    6   8 2
            11    1  11 1
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   12  16 1
            17   16  17 1
            18   16  18 1
            19   17  19 1
            20   17  20 2
///
ENTRY       D04564                      Drug
NAME        Iodipamide sodium I 131 (USAN);
            Radio-cholografin (TN)
FORMULA     C20H12I6N2O6. 2Na
EXACT_MASS  1207.4858
MOL_WEIGHT  1183.7254
EFFICACY    Radioactive agent
DBLINKS     CAS: 24360-85-8
            PubChem: 47206408
            LigandBox: D04564
ATOM        36
            1   Z   Na   38.5701  -21.0701 #+
            2   N1b N    45.9200  -25.4100
            3   C6a C    35.0000  -21.9100
            4   O6a O    36.2600  -21.2100 #-
            5   O6a O    33.8100  -21.2100
            6   C8y C    35.0000  -23.3100
            7   C8y C    36.2600  -24.0100
            8   C8y C    36.2600  -25.4100
            9   C8y C    35.0000  -26.1100
            10  C8x C    33.8100  -25.4100
            11  C8y C    33.8100  -24.0100
            12  X   I    35.0000  -27.5100
            13  X   I    32.6200  -23.3100
            14  X   I    37.4500  -23.3100
            15  N1b N    37.4500  -26.1100
            16  C5a C    38.6400  -25.4100
            17  C1b C    39.9000  -26.1100
            18  C1b C    41.0900  -25.4100
            19  O5a O    38.6400  -24.0100
            20  C1b C    42.2800  -26.1100
            21  C1b C    43.4700  -25.4100
            22  C5a C    44.7300  -26.1100
            23  O5a O    44.7300  -27.5100
            24  C8y C    47.1100  -26.1100
            25  C8y C    47.1100  -27.5100
            26  C8y C    48.3000  -28.2100
            27  C8y C    49.5600  -27.5100
            28  C8x C    49.5600  -26.1100
            29  C8y C    48.3000  -25.4100
            30  X   I    45.8947  -28.6951
            31  X   I    48.2828  -24.0101
            32  X   I    50.9766  -28.3600
            33  C6a C    48.2828  -29.6099
            34  O6a O    47.0749  -30.2876 #-
            35  O6a O    49.4992  -30.3324
            36  Z   Na   43.6100  -30.2400 #+
BOND        35
            1     7  14 1
            2     8  15 1
            3     9  10 2
            4    15  16 1
            5    16  17 1
            6    10  11 1
            7    17  18 1
            8    11   6 2
            9     6   7 1
            10    9  12 1
            11    7   8 2
            12   11  13 1
            13   16  19 2
            14    6   3 1
            15    3   4 1
            16    3   5 2
            17    8   9 1
            18   18  20 1
            19   20  21 1
            20   21  22 1
            21   22   2 1
            22   22  23 2
            23    2  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   25  30 1
            31   29  31 1
            32   27  32 1
            33   26  33 1
            34   33  34 1
            35   33  35 2
///
ENTRY       D04565                      Drug
NAME        Iodoantipyrine I 131 (USAN)
FORMULA     C11H11IN2O
EXACT_MASS  317.9933
MOL_WEIGHT  314.1223
EFFICACY    Radioactive agent
DBLINKS     CAS: 3791-63-7
            PubChem: 47206409
            LigandBox: D04565
            NIKKAJI: J8.256B
ATOM        15
            1   C8x C    18.6900  -22.5400
            2   C8x C    18.6900  -23.9400
            3   C8x C    19.8800  -24.6400
            4   C8x C    21.0700  -23.9400
            5   C8y C    21.0700  -22.5400
            6   C8x C    19.8800  -21.8400
            7   N4y N    22.4000  -21.8400
            8   C8y C    23.6600  -22.2600
            9   C8y C    24.5000  -21.1400
            10  C8y C    23.7300  -20.0200
            11  N4y N    22.4000  -20.4400
            12  O5x O    24.0800  -23.5900
            13  C1a C    21.2800  -19.5300
            14  C1a C    24.2200  -18.6900
            15  X   I    26.2500  -21.1400
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    8  12 2
            14   11  13 1
            15   10  14 1
            16    9  15 1
///
ENTRY       D04566                      Drug
NAME        Iodocetylic acid I 123 (USAN);
            Iodocetylic acid (123I) (INN)
FORMULA     C16H31IO2
EXACT_MASS  378.138
MOL_WEIGHT  382.3206
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 54510-20-2
            PubChem: 47206410
            LigandBox: D04566
            NIKKAJI: J32.871E
ATOM        19
            1   O6a O    26.0400  -15.4700
            2   C6a C    24.8500  -14.7700
            3   C1b C    23.6600  -15.4700
            4   C1b C    22.4000  -14.7700
            5   C1b C    21.2100  -15.4700
            6   X   I    20.0200  -14.7700
            7   O6a O    24.8500  -13.3700
            8   C1b C    22.4000  -14.7700
            9   C1b C    21.2100  -15.4700
            10  C1b C    22.4000  -14.7700
            11  C1b C    21.2100  -15.4700
            12  C1b C    22.4000  -14.7700
            13  C1b C    21.2100  -15.4700
            14  C1b C    22.4000  -14.7700
            15  C1b C    21.2100  -15.4700
            16  C1b C    22.4000  -14.7700
            17  C1b C    21.2100  -15.4700
            18  C1b C    22.4000  -14.7700
            19  C1b C    21.2100  -15.4700
BOND        18
            1     1   2 1
            2     2   3 1
            3     2   7 2
            4     3   4 1
            5     4   5 1
            6     5   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19   6 1
BRACKET     1    21.1400  -16.3100   21.1400  -14.2800
            1    22.4700  -14.2800   22.4700  -16.3100
            1  7
  ORIGINAL  1    4   5
  REPEAT    1    8   9  10  11  12  13  14  15  16  17  18  19
///
ENTRY       D04567                      Drug
NAME        Iodocholesterol I 131 (USAN);
            Iodocholesterol (131I) (INN)
FORMULA     C27H45IO
EXACT_MASS  516.2532
MOL_WEIGHT  512.5501
REMARK      ATC code: V09XA02
EFFICACY    Radioactive agent
DBLINKS     CAS: 42220-21-3
            PubChem: 47206411
            LigandBox: D04567
            NIKKAJI: J16.486K
ATOM        29
            1   C1y C    27.3692  -17.9944
            2   C1y C    26.2001  -18.6691
            3   C1z C    27.3692  -16.6451
            4   C1x C    29.7071  -17.9944
            5   C1y C    25.0370  -17.9944
            6   C1x C    26.1943  -20.0184
            7   C1y C    28.5498  -15.9705
            8   C1x C    26.2001  -15.9705
            9   C1a C    27.3632  -15.2959
            10  C1x C    29.7071  -16.6451
            11  C1z C    23.8564  -18.6691
            12  C1x C    25.0370  -16.6451
            13  C2x C    25.0370  -20.6931
            14  C1c C    28.5498  -14.6213
            15  C2y C    23.8564  -20.0184
            16  C1x C    22.6933  -17.9944
            17  C1b C    23.8447  -17.3198
            18  C1b C    29.7421  -13.9349
            19  C1a C    27.3516  -13.9293
            20  C1x C    22.6933  -20.6931
            21  C1x C    21.5242  -18.6691
            22  C1b C    30.9343  -14.6269
            23  C1y C    21.5242  -20.0184
            24  C1b C    32.1266  -13.9349
            25  O1a O    20.3436  -20.6931
            26  C1c C    33.3246  -14.6269
            27  C1a C    34.5169  -13.9407
            28  C1a C    33.3188  -16.2842
            29  X   I    22.6332  -16.6340
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   17  29 1
///
ENTRY       D04568                      Drug
NAME        Iodohippurate sodium I 123 (USP);
            Nephroflow (TN)
FORMULA     C9H7INO3. Na
EXACT_MASS  322.938
MOL_WEIGHT  327.051
REMARK      ATC code: V09CX01
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
DBLINKS     CAS: 56254-07-0
            PubChem: 47206412
            LigandBox: D04568
ATOM        15
            1   C8x C    10.7100  -17.3600
            2   C8x C    10.7100  -18.7600
            3   C8x C    11.9224  -19.4600
            4   C8y C    13.1349  -18.7600
            5   C8y C    13.1349  -17.3600
            6   C8x C    11.9224  -16.6600
            7   X   I    14.3660  -16.6490
            8   C5a C    14.3660  -19.4710
            9   N1b N    15.5712  -18.7753
            10  O5a O    14.3657  -20.8599
            11  C1b C    16.7535  -19.4581
            12  C6a C    17.9475  -18.7688
            13  O6a O    19.1354  -19.4548 #-
            14  O6a O    17.9477  -17.3603
            15  Z   Na   21.3500  -19.5300 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D04569                      Drug
NAME        Iodohippurate sodium I 125 (USAN);
            Hippputope I-125 (TN)
FORMULA     C9H7INO3. Na
EXACT_MASS  324.937
MOL_WEIGHT  327.051
EFFICACY    Radioactive agent
DBLINKS     CAS: 7230-65-1
            PubChem: 47206413
            LigandBox: D04569
ATOM        15
            1   C8x C    14.7984  -15.3061
            2   C8x C    14.7984  -16.7098
            3   C8x C    16.0141  -17.4117
            4   C8y C    17.2298  -16.7098
            5   C8y C    17.2298  -15.3061
            6   C8x C    16.0141  -14.6042
            7   X   I    18.4641  -14.5932
            8   C5a C    18.4641  -17.4227
            9   N1b N    19.6725  -16.7251
            10  O5a O    18.4638  -18.8153
            11  C1b C    20.8580  -17.4098
            12  C6a C    22.0552  -16.7186
            13  O6a O    23.2462  -17.4065 #-
            14  O6a O    22.0554  -15.3064
            15  Z   Na   25.4667  -17.4819 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D04570                      Drug
NAME        Iodohippurate sodium I 131 (USP);
            Sodium iodohippurate (131I) (JP18/INN);
            Hippuran I 131 (TN)
FORMULA     C9H7INO3. Na
EXACT_MASS  330.9385
MOL_WEIGHT  327.051
REMARK      ATC code: V09CX02
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
DBLINKS     CAS: 881-17-4
            PubChem: 47206414
            LigandBox: D04570
            NIKKAJI: J1.590.367H
ATOM        15
            1   C8x C    14.7982  -15.3059
            2   C8x C    14.7982  -16.7096
            3   C8x C    16.0139  -17.4115
            4   C8y C    17.2296  -16.7096
            5   C8y C    17.2296  -15.3059
            6   C8x C    16.0139  -14.6041
            7   X   I    18.4639  -14.5931
            8   C5a C    18.4639  -17.4225
            9   N1b N    19.6723  -16.7249
            10  O5a O    18.4636  -18.8151
            11  C1b C    20.8578  -17.4096
            12  C6a C    22.0550  -16.7184
            13  O6a O    23.2460  -17.4063 #-
            14  O6a O    22.0552  -15.3062
            15  Z   Na   25.4664  -17.4817 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D04571                      Drug
NAME        Iodopyracet I 125 (USAN)
FORMULA     C7H5I2NO3. C4H11NO2
EXACT_MASS  505.9152
MOL_WEIGHT  510.0641
REMARK      ATC code: V08AA10
            Chemical structure group: DG01178
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Iodopyracet is called Diodone in INN.
INTERACTION  
DBLINKS     PubChem: 47206415
            LigandBox: D04571
ATOM        20
            1   C8x C    23.8034  -14.7758
            2   C8y C    23.8034  -16.1767
            3   C8y C    25.0166  -16.8772
            4   C8y C    26.2299  -16.1767
            5   C8x C    26.2299  -14.7758
            6   N4y N    25.0166  -14.0753
            7   O5x O    25.0166  -18.2779
            8   X   I    22.5902  -16.8772
            9   X   I    27.4618  -16.8882
            10  C1b C    25.0166  -12.6746
            11  C6a C    26.2130  -11.9837
            12  O6a O    27.4010  -12.6696
            13  O6a O    26.2132  -10.5733
            14  N1b N    34.4264  -15.5448
            15  C1b C    33.2098  -16.2411
            16  C1b C    35.6430  -16.2411
            17  C1b C    31.9930  -15.5448
            18  C1b C    36.8597  -15.5448
            19  O1a O    30.7764  -16.2411
            20  O1a O    38.0704  -16.2411
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     2   8 1
            9     4   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
///
ENTRY       D04572                      Drug
NAME        Iodopyracet I 131 (USAN)
FORMULA     C7H5I2NO3. C4H11NO2
EXACT_MASS  517.9182
MOL_WEIGHT  510.0641
REMARK      ATC code: V08AA10
            Chemical structure group: DG01178
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Iodopyracet is called Diodone in INN.
INTERACTION  
DBLINKS     PubChem: 47206416
            LigandBox: D04572
ATOM        20
            1   C8x C    23.9708  -14.7394
            2   C8y C    23.9708  -16.1142
            3   C8y C    25.1614  -16.8017
            4   C8y C    26.3522  -16.1142
            5   C8x C    26.3522  -14.7394
            6   N4y N    25.1614  -14.0519
            7   O5x O    25.1614  -18.1763
            8   X   I    22.7802  -16.8017
            9   X   I    27.9734  -17.0873
            10  C1b C    25.1614  -12.6772
            11  C6a C    26.3356  -11.9992
            12  O6a O    27.5015  -12.6723
            13  O6a O    26.3358  -10.6150
            14  N1b N    34.3963  -15.4941
            15  C1b C    33.2024  -16.1774
            16  C1b C    35.5903  -16.1774
            17  C1b C    32.0082  -15.4941
            18  C1b C    36.7844  -15.4941
            19  O1a O    30.8142  -16.1774
            20  O1a O    37.9726  -16.1774
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     2   8 1
            9     4   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
///
ENTRY       D04573                      Drug
NAME        Iodoxamate meglumine (USAN);
            Cholovue (TN)
FORMULA     C26H26I6N2O10. (C7H17NO5)2
EXACT_MASS  1677.8069
MOL_WEIGHT  1678.346
REMARK      ATC code: V08AC01
            Chemical structure group: DG01180
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 51764-33-1
            PubChem: 47206417
            LigandBox: D04573
            NIKKAJI: J299.326K
ATOM        70
            1   C1a C    22.3036  -18.5702
            2   N1b N    23.5147  -17.8714
            3   C1b C    24.7259  -18.5702
            4   C1c C    25.9369  -17.8714
            5   C1c C    27.1481  -18.5702
            6   C1c C    28.3593  -17.8714
            7   C1c C    29.5704  -18.5702
            8   C1b C    30.7815  -17.9180
            9   O1a O    31.9928  -18.6167
            10  O1a O    25.9369  -16.4739
            11  O1a O    27.1481  -19.9676
            12  O1a O    28.3593  -16.4739
            13  O1a O    29.5704  -20.0141
            14  C8y C    18.2611  -11.5954
            15  C8x C    18.2611  -12.9965
            16  C8y C    19.4774  -13.6970
            17  C8y C    20.6865  -12.9965
            18  C8y C    20.6865  -11.5954
            19  C8y C    19.4774  -10.8949
            20  X   I    21.9005  -10.8959
            21  X   I    17.0482  -10.8944
            22  X   I    19.4793  -15.0981
            23  C6a C    19.4793   -9.4938
            24  O6a O    20.6935   -8.7949
            25  O6a O    18.2667   -8.7918
            26  N1b N    21.9005  -13.6961
            27  C5a C    23.1133  -12.9948
            28  C1b C    24.3272  -13.6942
            29  O5a O    23.1123  -11.5937
            30  C1b C    25.5399  -12.9929
            31  O2a O    26.7538  -13.6925
            32  C1b C    27.9623  -12.9895
            33  C1b C    29.1723  -13.6900
            34  C5a C    30.3823  -12.9895
            35  N1b N    31.5923  -13.6900
            36  C8y C    32.8023  -12.9895
            37  O5a O    30.3821  -11.6174
            38  C8y C    34.0433  -13.7036
            39  C8x C    35.2545  -13.0020
            40  C8y C    35.2525  -11.6023
            41  C8y C    34.0114  -10.8881
            42  C8y C    32.8002  -11.5898
            43  X   I    34.0457  -15.1162
            44  X   I    31.6164  -10.9089
            45  X   I    36.4723  -10.8955
            46  C6a C    34.0094   -9.5178
            47  O6a O    32.7992   -8.8214
            48  O6a O    35.2236   -8.8146
            49  C1b C    24.3272  -13.6942
            50  C1b C    25.5399  -12.9929
            51  O2a O    26.7538  -13.6925
            52  C1b C    24.3272  -13.6942
            53  C1b C    25.5399  -12.9929
            54  O2a O    26.7538  -13.6925
            55  C1b C    24.3272  -13.6942
            56  C1b C    25.5399  -12.9929
            57  O2a O    26.7538  -13.6925
            58  C1a C    22.3036  -18.5702
            59  N1b N    23.5147  -17.8714
            60  C1b C    24.7259  -18.5702
            61  C1c C    25.9369  -17.8714
            62  C1c C    27.1481  -18.5702
            63  O1a O    27.1481  -19.9676
            64  C1c C    28.3593  -17.8714
            65  C1c C    29.5704  -18.5702
            66  C1b C    30.7815  -17.9180
            67  O1a O    31.9928  -18.6167
            68  O1a O    29.5704  -20.0141
            69  O1a O    28.3593  -16.4739
            70  O1a O    25.9369  -16.4739
BOND        69
            1    34  35 1
            2    23  24 1
            3    35  36 1
            4    18  19 2
            5    23  25 2
            6    19  14 1
            7    17  26 1
            8    26  27 1
            9    18  20 1
            10   14  15 2
            11   27  29 2
            12   14  21 1
            13   15  16 1
            14   16  22 1
            15   16  17 2
            16   32  33 1
            17   19  23 1
            18   33  34 1
            19   17  18 1
            20   34  37 2
            21   36  38 2
            22   38  39 1
            23   39  40 2
            24   40  41 1
            25   41  42 2
            26   36  42 1
            27   38  43 1
            28   42  44 1
            29   40  45 1
            30   41  46 1
            31   46  47 2
            32   46  48 1
            33   27  28 1
            34   28  30 1
            35   30  31 1
            36   31  49 1
            37   49  50 1
            38   50  51 1
            39   51  52 1
            40   52  53 1
            41   53  54 1
            42   54  55 1
            43   55  56 1
            44   56  57 1
            45   57  32 1
            46    6   7 1
            47    3   4 1
            48    7   8 1
            49    8   9 1
            50    4   5 1
            51    4  10 1 #Down
            52    2   3 1
            53    5  11 1 #Down
            54    5   6 1
            55    6  12 1 #Down
            56    1   2 1
            57    7  13 1 #Up
            58   64  65 1
            59   60  61 1
            60   65  66 1
            61   66  67 1
            62   61  62 1
            63   61  70 1 #Down
            64   59  60 1
            65   62  63 1 #Down
            66   62  64 1
            67   64  69 1 #Down
            68   58  59 1
            69   65  68 1 #Up
BRACKET     1    24.2200  -14.7700   24.2200  -12.6000
            1    26.9500  -12.6000   26.9500  -14.7700
            1  4
  ORIGINAL  1   28  30  31
  REPEAT    1   49  50  51  52  53  54  55  56  57
            2    20.4400  -20.5100   20.4400  -15.9600
            2    33.1800  -15.9600   33.1800  -20.5100
            2  2
  ORIGINAL  2    1   2   3   4   5  11   6   7   8   9  13  12  10
  REPEAT    2   58  59  60  61  62  63  64  65  66  67  68  69  70
///
ENTRY       D04574                      Drug
NAME        Ioglicic acid (USAN/INN)
FORMULA     C13H12I3N3O5
EXACT_MASS  670.7911
MOL_WEIGHT  670.9649
REMARK      ATC code: V08AA06
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 49755-67-1
            PubChem: 47206418
            LigandBox: D04574
            NIKKAJI: J10.373J
ATOM        24
            1   C8y C    16.4374  -17.7401
            2   C8y C    16.4374  -16.3417
            3   C8y C    17.6495  -18.4394
            4   N1b N    15.2254  -18.4394
            5   C8y C    17.6495  -15.6426
            6   X   I    15.2195  -15.6367
            7   C8y C    18.8614  -17.7460
            8   X   I    17.6435  -19.8378
            9   C5a C    14.0134  -17.7518
            10  C8y C    18.8614  -16.3476
            11  C6a C    17.6495  -14.2442
            12  C5a C    20.0735  -18.4337
            13  C1a C    12.8131  -18.4452
            14  O5a O    14.0076  -16.3476
            15  X   I    20.0735  -15.6310
            16  O6a O    16.4374  -13.5449
            17  O6a O    18.8614  -13.5449
            18  N1b N    21.2795  -17.7344
            19  C1b C    22.4856  -18.4277
            20  C5a C    23.6991  -17.7238
            21  N1b N    24.9243  -18.4274
            22  C1a C    26.1433  -17.7195
            23  O5a O    20.0802  -19.8100
            24  O5a O    23.6958  -16.3104
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19    7  10 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   12  23 2
            24   20  24 2
///
ENTRY       D04575                      Drug
NAME        Ioglucol (USAN/INN)
FORMULA     C18H24I3N3O9
EXACT_MASS  806.8647
MOL_WEIGHT  807.1113
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 63941-73-1
            PubChem: 47206419
            LigandBox: D04575
            NIKKAJI: J19.460C
ATOM        33
            1   C8y C    15.8900  -17.3600
            2   C8y C    15.8900  -15.9600
            3   C8y C    17.0800  -18.0600
            4   N1c N    14.6300  -18.0600
            5   C8y C    17.0800  -15.2600
            6   X   I    14.6300  -15.2600
            7   C8y C    18.2700  -17.3600
            8   X   I    17.0800  -19.4600
            9   C5a C    13.4400  -17.3600
            10  C8y C    18.2700  -15.9600
            11  C5a C    17.0800  -13.8600
            12  N1b N    19.5300  -18.0600
            13  C1a C    12.2500  -18.0600
            14  O5a O    13.4400  -15.9600
            15  X   I    19.5300  -15.2600
            16  O5a O    15.8900  -13.1600
            17  N1b N    18.2700  -13.1600
            18  C5a C    20.7200  -17.3600
            19  C1c C    21.9100  -18.0600
            20  C1c C    23.1000  -17.3600
            21  C1c C    24.3600  -18.0600
            22  C1c C    25.5500  -17.3600
            23  C1a C    19.5300  -13.9300
            24  C1b C    14.6300  -19.5300
            25  C1b C    13.4400  -20.2300
            26  O1a O    12.2500  -19.5300
            27  O5a O    20.7200  -15.9600
            28  C1b C    26.8100  -18.0600
            29  O1a O    28.0000  -17.3600
            30  O1a O    21.9100  -19.4600
            31  O1a O    23.0828  -15.9601
            32  O1a O    24.3772  -19.4599
            33  O1a O    25.5328  -15.9601
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19    7  10 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  23 1
            24    4  24 1
            25   24  25 1
            26   25  26 1
            27   18  27 2
            28   22  28 1
            29   28  29 1
            30   19  30 1 #Up
            31   20  31 1 #Up
            32   21  32 1 #Up
            33   22  33 1 #Down
///
ENTRY       D04576                      Drug
NAME        Ioglucomide (USAN/INN)
FORMULA     C20H28I3N3O13
EXACT_MASS  898.8756
MOL_WEIGHT  899.162
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 63941-74-2
            PubChem: 47206420
            LigandBox: D04576
            NIKKAJI: J19.461A
ATOM        39
            1   C8y C    40.3965  -26.7471
            2   C8y C    40.3965  -25.3465
            3   C8y C    41.5869  -27.4473
            4   N1b N    39.1359  -27.4473
            5   C8y C    41.5869  -24.6462
            6   X   I    39.1359  -24.6462
            7   C8y C    42.7774  -26.7471
            8   X   I    41.5869  -28.8479
            9   C5a C    37.9455  -26.7471
            10  C8y C    42.7774  -25.3465
            11  C5a C    41.5869  -23.2456
            12  N1b N    44.0379  -27.4473
            13  C1c C    36.7550  -27.4473
            14  O5a O    37.9455  -25.3465
            15  X   I    44.0379  -24.6462
            16  O5a O    40.3965  -22.5453
            17  N1b N    42.7774  -22.5453
            18  C5a C    45.2284  -26.7471
            19  C1c C    46.4189  -27.4473
            20  C1c C    47.6094  -26.7471
            21  C1c C    48.8699  -27.4473
            22  C1c C    50.0604  -26.7471
            23  C1a C    44.0379  -23.3157
            24  O5a O    45.2284  -25.3465
            25  C1b C    51.3209  -27.4473
            26  O1a O    52.5114  -26.7471
            27  C1c C    35.5645  -26.7471
            28  C1c C    34.3740  -27.4473
            29  C1c C    33.1835  -26.7471
            30  C1b C    31.9930  -27.4473
            31  O1a O    30.8026  -26.7471
            32  O1a O    36.7550  -28.8479
            33  O1a O    35.4945  -25.3465
            34  O1a O    34.3740  -28.8479
            35  O1a O    33.1835  -25.3465
            36  O1a O    46.4189  -28.8479
            37  O1a O    47.5922  -25.3466
            38  O1a O    48.8871  -28.8478
            39  O1a O    50.0432  -25.3466
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   18  19 1
            19    7  10 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  23 1
            24   18  24 2
            25   22  25 1
            26   25  26 1
            27   13  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   13  32 1 #Down
            33   27  33 1 #Down
            34   28  34 1 #Down
            35   29  35 1 #Up
            36   19  36 1 #Up
            37   20  37 1 #Up
            38   21  38 1 #Up
            39   22  39 1 #Down
///
ENTRY       D04577                      Drug
NAME        Ioglycamic acid (USAN/INN)
FORMULA     C18H10I6N2O7
EXACT_MASS  1127.4756
MOL_WEIGHT  1127.708
REMARK      ATC code: V08AC03
EFFICACY    Diagnostic aid (radiopaque medium, cholecystographic)
INTERACTION  
DBLINKS     CAS: 2618-25-9
            PubChem: 47206421
            LigandBox: D04577
            NIKKAJI: J7.632E
ATOM        33
            1   C8x C    18.9113  -17.6925
            2   C8y C    18.9113  -16.2923
            3   C8y C    20.1249  -18.3926
            4   C8y C    20.1249  -15.5923
            5   X   I    17.6919  -15.5864
            6   C8y C    21.3384  -17.6984
            7   X   I    20.1189  -19.7928
            8   C8y C    21.3384  -16.2982
            9   C6a C    20.1249  -14.1921
            10  N1b N    22.5520  -18.3869
            11  X   I    22.5520  -15.5807
            12  O6a O    18.9113  -13.4920
            13  O6a O    21.3384  -13.4920
            14  C5a C    23.7595  -17.6868
            15  C1b C    24.9672  -18.3809
            16  O5a O    23.7538  -16.2865
            17  O2a O    26.1822  -17.6761
            18  C1b C    27.4089  -18.3806
            19  C5a C    28.6295  -17.6718
            20  N1b N    29.8303  -18.3606
            21  O5a O    28.6258  -16.2400
            22  C8y C    31.0419  -17.6567
            23  C8y C    32.2250  -18.3355
            24  C8x C    33.4356  -17.6322
            25  C8y C    33.4318  -16.2322
            26  C8y C    32.2487  -15.5534
            27  C8y C    31.0381  -16.2567
            28  X   I    29.7954  -15.5437
            29  X   I    32.2289  -19.7397
            30  X   I    34.6597  -15.5185
            31  C6a C    32.2446  -14.1402
            32  O6a O    31.0493  -13.4544
            33  O6a O    33.4740  -13.4256
BOND        34
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    6   8 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   27  28 1
            30   23  29 1
            31   25  30 1
            32   26  31 1
            33   31  32 1
            34   31  33 2
///
ENTRY       D04578                      Drug
NAME        Iogulamide (USAN)
FORMULA     C20H26I3N3O12
EXACT_MASS  880.8651
MOL_WEIGHT  881.1468
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 75751-89-2
            PubChem: 47206422
            LigandBox: D04578
ATOM        38
            1   C8y C    18.8365  -17.7171
            2   C8y C    18.8365  -16.3165
            3   C8y C    20.0269  -18.4173
            4   C5a C    17.5759  -18.4173
            5   C8y C    20.0269  -15.6162
            6   X   I    17.5759  -15.6162
            7   C8y C    21.2174  -17.7171
            8   X   I    20.0269  -19.8179
            9   N1b N    16.3855  -17.7171
            10  C8y C    21.2174  -16.3165
            11  C5a C    20.0269  -14.2156
            12  N1b N    22.4779  -18.4173
            13  C1b C    15.1950  -18.4173
            14  X   I    22.4779  -15.6162
            15  O5a O    18.8365  -13.5153
            16  N1b N    21.2174  -13.5153
            17  C5a C    23.6684  -17.7171
            18  C5a C    24.8589  -18.4173
            19  C1c C    26.0494  -17.7171
            20  C1c C    27.3099  -18.4173
            21  C1c C    28.5004  -17.7171
            22  C1b C    22.4779  -14.2857
            23  O5a O    23.6684  -16.3165
            24  C1b C    29.7609  -18.4173
            25  O1a O    30.9514  -17.7171
            26  C1c C    14.0045  -17.7171
            27  C1b C    12.8140  -18.4173
            28  O1a O    11.6235  -17.7171
            29  O5a O    24.8589  -19.8179
            30  O1a O    26.0322  -16.3166
            31  O1a O    27.3271  -19.8178
            32  O1a O    28.4831  -16.3100
            33  C1c C    23.7037  -13.6182
            34  C1b C    24.9318  -14.3682
            35  O1a O    23.7382  -12.2500
            36  O1a O    26.1595  -13.6991
            37  O5a O    17.5588  -19.8100
            38  O1a O    14.0045  -16.3100
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   17  18 1
            18    7  10 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   17  23 2
            24   21  24 1
            25   24  25 1
            26   13  26 1
            27   26  27 1
            28   27  28 1
            29   18  29 2 #Up
            30   19  30 1 #Up
            31   20  31 1 #Up
            32   21  32 1 #Up
            33   22  33 1
            34   33  34 1
            35   33  35 1
            36   34  36 1
            37    4  37 2
            38   26  38 1
///
ENTRY       D04579                      Drug
NAME        Iomethin I 125 (USAN)
FORMULA     C14H18IN3
EXACT_MASS  353.0547
MOL_WEIGHT  355.2173
EFFICACY    Diagnostic aid (neoplasm), Radioactive agent
DBLINKS     CAS: 17033-82-8
            PubChem: 47206423
            LigandBox: D04579
            NIKKAJI: J9.667I
ATOM        18
            1   C8y C    37.4877  -23.9313
            2   C8x C    37.4877  -25.3361
            3   C8x C    38.7042  -26.0384
            4   C8y C    39.9208  -25.3361
            5   C8y C    39.9208  -23.9313
            6   C8x C    38.7042  -23.2290
            7   C8y C    41.1373  -26.0384
            8   C8x C    42.3538  -25.3361
            9   C8x C    42.3538  -23.9313
            10  N5x N    41.1373  -23.2290
            11  X   I    36.2713  -23.2290
            12  N1b N    41.1373  -27.4431
            13  C1b C    42.3559  -28.1467
            14  C1b C    43.5564  -27.4534
            15  C1b C    44.7472  -28.1409
            16  N1c N    45.9427  -27.4504
            17  C1a C    47.1362  -28.1394
            18  C1a C    45.9427  -26.0387
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
///
ENTRY       D04580                      Drug
NAME        Iomethin I 131 (USAN)
FORMULA     C14H18IN3
EXACT_MASS  359.0562
MOL_WEIGHT  355.2173
EFFICACY    Diagnostic aid (neoplasm), Radioactive agent
DBLINKS     CAS: 17033-83-9
            PubChem: 47206424
            LigandBox: D04580
            NIKKAJI: J9.070K
ATOM        18
            1   C8y C    15.9277  -14.9013
            2   C8x C    15.9277  -16.3061
            3   C8x C    17.1442  -17.0084
            4   C8y C    18.3608  -16.3061
            5   C8y C    18.3608  -14.9013
            6   C8x C    17.1442  -14.1990
            7   C8y C    19.5773  -17.0084
            8   C8x C    20.7938  -16.3061
            9   C8x C    20.7938  -14.9013
            10  N5x N    19.5773  -14.1990
            11  X   I    14.7113  -14.1990
            12  N1b N    19.5773  -18.4131
            13  C1b C    20.7959  -19.1167
            14  C1b C    21.9964  -18.4234
            15  C1b C    23.1872  -19.1109
            16  N1c N    24.3827  -18.4204
            17  C1a C    25.5762  -19.1094
            18  C1a C    24.3827  -17.0087
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
///
ENTRY       D04581                      Drug
NAME        Iometopane I 123 (USAN);
            Iometopane (123I) (INN);
            Dopascan (TN)
FORMULA     C16H20INO2
EXACT_MASS  381.055
MOL_WEIGHT  385.24
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 136794-86-0
            PubChem: 47206425
            LigandBox: D04581
ATOM        20
            1   C1x C    20.4638  -20.9108
            2   C1x C    20.7919  -19.7391
            3   C1y C    21.6355  -20.6296
            4   C1y C    21.9636  -19.4579
            5   N1y N    20.6982  -18.1456
            6   C1x C    23.5102  -20.6296
            7   C1y C    23.2290  -19.4579
            8   C1y C    24.5413  -21.1920
            9   C8y C    25.6193  -22.0825
            10  C1a C    19.9491  -16.9614
            11  C8x C    26.3193  -23.2949
            12  C8x C    27.7193  -23.2949
            13  C8y C    28.4193  -22.0825
            14  C8x C    27.7193  -20.8701
            15  C8x C    26.3193  -20.8701
            16  X   I    30.2396  -22.0825
            17  C7a C    23.8537  -18.2017
            18  O7a O    25.2537  -18.2017
            19  O6a O    23.1203  -17.0177
            20  C1a C    25.9584  -16.9810
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Up
            9     4   5 1
            10    7   8 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    9  15 1
            18   13  16 1
            19    7  17 1 #Up
            20   17  18 1
            21   17  19 2
            22   18  20 1
///
ENTRY       D04582                      Drug
NAME        Iopentol (USAN/INN)
FORMULA     C20H28I3N3O9
EXACT_MASS  834.896
MOL_WEIGHT  835.1644
REMARK      ATC code: V08AB08
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 89797-00-2
            PubChem: 47206426
            LigandBox: D04582
            NIKKAJI: J25.830J
ATOM        35
            1   C8y C    18.8365  -17.7171
            2   C8y C    18.8365  -16.3165
            3   C8y C    20.0269  -18.4173
            4   C5a C    17.5759  -18.4173
            5   C8y C    20.0269  -15.6162
            6   X   I    17.5759  -15.6162
            7   C8y C    21.2174  -17.7171
            8   X   I    20.0269  -19.8179
            9   N1b N    16.3855  -17.7171
            10  C8y C    21.2174  -16.3165
            11  C5a C    22.4779  -18.4173
            12  C1b C    15.1950  -18.4173
            13  X   I    22.4779  -15.6162
            14  N1b N    23.6684  -17.7171
            15  C1b C    24.8589  -18.4173
            16  C1c C    26.0494  -17.7171
            17  C1b C    27.3099  -18.4173
            18  O1a O    28.5004  -17.7171
            19  C1c C    14.0045  -17.7171
            20  C1b C    12.8140  -18.4173
            21  O1a O    11.6235  -17.7171
            22  N1c N    20.0270  -14.2100
            23  C1b C    21.2342  -13.5130
            24  C5a C    18.8093  -13.5070
            25  C1a C    17.6112  -14.1988
            26  O5a O    18.8093  -12.1102
            27  C1c C    21.2343  -12.1102
            28  C1b C    22.4285  -11.4207
            29  O1a O    20.0037  -11.3994
            30  O2a O    23.6149  -12.1057
            31  C1a C    24.8067  -11.4175
            32  O5a O    17.5588  -19.8100
            33  O5a O    22.4950  -19.8098
            34  O1a O    14.0045  -16.3100
            35  O1a O    26.0321  -16.3100
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15    7  10 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  19 1
            20   19  20 1
            21   20  21 1
            22    5  22 1
            23   22  23 1
            24   22  24 1
            25   24  25 1
            26   24  26 2
            27   23  27 1
            28   27  28 1
            29   27  29 1
            30   28  30 1
            31   30  31 1
            32    4  32 2
            33   11  33 2
            34   19  34 1
            35   16  35 1
///
ENTRY       D04583                      Drug
NAME        Iofendylate (INN);
            Iophendylate;
            Pantopaque (TN)
REMARK      ATC code: V08AD04
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 1320-11-2
            PubChem: 47206427
///
ENTRY       D04584                      Drug
NAME        Ioprocemic acid (USAN/INN)
FORMULA     C13H14I3NO3
EXACT_MASS  612.8108
MOL_WEIGHT  612.9686
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 1456-52-6
            PubChem: 47206428
            LigandBox: D04584
            NIKKAJI: J7.497G
ATOM        20
            1   C8y C    20.1043  -15.2326
            2   C8y C    20.1043  -16.6320
            3   C8y C    21.3163  -17.3317
            4   C8y C    22.5282  -16.6320
            5   C8y C    22.5282  -15.2326
            6   C8x C    21.3163  -14.5328
            7   X   I    23.7415  -14.5321
            8   X   I    18.8923  -14.5328
            9   X   I    21.3163  -18.7311
            10  N1c N    23.7419  -17.3317
            11  C5a C    24.9561  -16.6296
            12  C1a C    26.1730  -17.3311
            13  O5a O    24.9552  -15.2342
            14  C1b C    23.7428  -18.7333
            15  C1a C    24.9581  -19.4338
            16  C1b C    18.8690  -17.3449
            17  C1b C    17.6865  -16.6618
            18  C6a C    16.4924  -17.3510
            19  O6a O    15.3047  -16.6649
            20  O6a O    16.4920  -18.7597
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16    2  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
///
ENTRY       D04585                      Drug
NAME        Iopronic acid (USAN/INN);
            Bilimiron (TN)
FORMULA     C15H18I3NO5
EXACT_MASS  672.8319
MOL_WEIGHT  673.0205
EFFICACY    Diagnostic aid (radiopaque medium, cholecystographic)
DBLINKS     CAS: 37723-78-7
            PubChem: 47206429
            LigandBox: D04585
            NIKKAJI: J21.234B
ATOM        24
            1   C8y C    19.5064  -14.9069
            2   C8y C    19.5064  -16.3086
            3   C8y C    20.7204  -17.0094
            4   C8y C    21.9342  -16.3086
            5   C8y C    21.9342  -14.9069
            6   C8x C    20.7204  -14.2060
            7   X   I    23.1494  -14.2053
            8   X   I    18.2925  -14.2060
            9   X   I    20.7204  -18.4110
            10  N1b N    23.1498  -17.0094
            11  C5a C    24.3660  -16.3062
            12  C1a C    25.5848  -17.0088
            13  O5a O    24.3651  -14.9085
            14  O2a O    18.2691  -17.0226
            15  C1b C    17.0848  -16.3384
            16  C1b C    15.8887  -17.0287
            17  O2a O    14.6992  -16.3415
            18  C1b C    13.5009  -17.0326
            19  C1c C    12.2860  -16.3305
            20  C6a C    11.1076  -17.0101
            21  C1b C    12.2861  -14.9104
            22  C1a C    11.0992  -14.2248
            23  O6a O     9.9123  -16.3191
            24  O6a O    11.1069  -18.4098
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   21  22 1
            23   20  23 1
            24   20  24 2
///
ENTRY       D04586                      Drug
NAME        Iopydol (USAN)
FORMULA     C8H9I2NO3
EXACT_MASS  420.8672
MOL_WEIGHT  420.9709
REMARK      ATC code: V08AD02
EFFICACY    Diagnostic aid (radiopaque medium, bronchographic)
INTERACTION  
DBLINKS     CAS: 5579-92-0
            PubChem: 47206430
            LigandBox: D04586
            NIKKAJI: J8.001B
ATOM        14
            1   C8x C    12.4600  -15.0500
            2   C8y C    12.4600  -16.4500
            3   C8y C    13.6724  -17.1500
            4   C8y C    14.8849  -16.4500
            5   C8x C    14.8849  -15.0500
            6   N4y N    13.6724  -14.3500
            7   O5x O    13.6724  -18.5498
            8   X   I    11.2476  -17.1500
            9   X   I    16.1160  -17.1610
            10  C1b C    13.6724  -12.9502
            11  C1c C    14.8680  -12.2598
            12  C1b C    16.0552  -12.9452
            13  O1a O    17.2466  -12.2572
            14  O1a O    14.8682  -10.8503
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     2   8 1
            9     4   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 1
///
ENTRY       D04587                      Drug
NAME        Iopydone (USAN)
FORMULA     C5H3I2NO
EXACT_MASS  346.8304
MOL_WEIGHT  346.8924
EFFICACY    Diagnostic aid (radiopaque medium, bronchographic)
DBLINKS     CAS: 5579-93-1
            PubChem: 47206431
            LigandBox: D04587
            NIKKAJI: J8.002K
ATOM        9
            1   C8x C    18.2967  -17.0423
            2   C8y C    18.2967  -18.4453
            3   C8y C    19.5117  -19.1468
            4   C8y C    20.7268  -18.4453
            5   C8x C    20.7268  -17.0423
            6   N4x N    19.5117  -16.3408
            7   O5x O    19.5117  -20.5496
            8   X   I    17.0817  -19.1468
            9   X   I    21.9606  -19.1578
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     2   8 1
            9     4   9 1
///
ENTRY       D04588                      Drug
NAME        Iosefamic acid (USAN/INN)
FORMULA     C28H28I6N4O8
EXACT_MASS  1309.6175
MOL_WEIGHT  1309.9707
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 5591-33-3
            PubChem: 47206432
            ChEBI: 177861
            LigandBox: D04588
            NIKKAJI: J8.020I
ATOM        46
            1   C8y C    20.9963  -13.9401
            2   C8y C    20.9963  -12.5389
            3   C8y C    22.2108  -14.6407
            4   C8y C    22.2108  -11.8384
            5   X   I    19.7762  -11.8326
            6   C8y C    23.4252  -13.9461
            7   X   I    22.2049  -16.0419
            8   C8y C    23.4252  -12.5448
            9   C6a C    22.2108  -10.4372
            10  N1b N    24.6397  -14.6351
            11  X   I    24.6397  -11.8269
            12  O6a O    20.9963   -9.7366
            13  O6a O    23.4252   -9.7366
            14  C5a C    25.8482  -13.9345
            15  C1b C    27.0566  -14.6291
            16  O5a O    25.8424  -12.5331
            17  C5a C    19.8038  -14.6286
            18  N1b N    18.5899  -13.9276
            19  O5a O    19.8038  -16.0127
            20  C1a C    17.4081  -14.6097
            21  C1b C    28.2649  -13.9282
            22  C5a C    29.7265  -14.6077
            23  N1b N    30.9208  -13.9146
            24  C8y C    32.1149  -14.6007
            25  O5a O    29.7265  -16.0025
            26  C8y C    32.1174  -15.9711
            27  C8y C    33.3266  -16.6663
            28  C8y C    34.5333  -15.9667
            29  C8y C    34.5309  -14.5964
            30  C8y C    33.3216  -13.9012
            31  X   I    33.3186  -12.4845
            32  X   I    30.8932  -16.6811
            33  X   I    35.7458  -16.6638
            34  C6a C    33.3291  -18.0635
            35  O6a O    34.5535  -18.7675
            36  O6a O    32.1375  -18.7543
            37  C5a C    35.7492  -13.8901
            38  N1b N    36.9320  -14.5704
            39  C1a C    38.1168  -13.8837
            40  O5a O    35.7472  -12.4845
            41  C1b C    27.0566  -14.6291
            42  C1b C    28.2649  -13.9282
            43  C1b C    27.0566  -14.6291
            44  C1b C    28.2649  -13.9282
            45  C1b C    27.0566  -14.6291
            46  C1b C    28.2649  -13.9282
BOND        47
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  16 2
            15    6   8 2
            16    1  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   22  23 1
            21   23  24 1
            22   22  25 2
            23   24  26 2
            24   26  27 1
            25   27  28 2
            26   28  29 1
            27   29  30 2
            28   24  30 1
            29   30  31 1
            30   26  32 1
            31   28  33 1
            32   27  34 1
            33   34  35 1
            34   34  36 2
            35   29  37 1
            36   37  38 1
            37   38  39 1
            38   37  40 2
            39   21  22 1
            40   15  21 1
            41   15  42 1
            42   41  42 1
            43   41  44 1
            44   43  44 1
            45   43  46 1
            46   45  46 1
            47   45  14 1
BRACKET     1    26.8800  -15.4700   26.8800  -13.5800
            1    28.3500  -13.5800   28.3500  -15.4700
            1  4
  ORIGINAL  1   15  21
  REPEAT    1   41  42  43  44  45  46
///
ENTRY       D04589                      Drug
NAME        Ioseric acid (USAN/INN)
FORMULA     C15H16I3N3O7
EXACT_MASS  730.8122
MOL_WEIGHT  731.0169
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 51876-99-4
            PubChem: 47206433
            LigandBox: D04589
            NIKKAJI: J12.956I
ATOM        28
            1   C8y C     9.8612  -16.3013
            2   C8y C     9.8612  -14.8949
            3   C8y C    11.0802  -17.0045
            4   C8y C    11.0802  -14.1918
            5   X   I     8.6365  -14.1859
            6   C8y C    12.2991  -16.3073
            7   X   I    11.0742  -18.4109
            8   C8y C    12.2991  -14.9008
            9   C6a C    11.0802  -12.7854
            10  N1b N    13.5181  -16.9988
            11  X   I    13.5181  -14.1802
            12  O6a O     9.8612  -12.0822
            13  O6a O    12.2991  -12.0822
            14  C5a C    14.7310  -16.2956
            15  C1b C    15.9439  -16.9928
            16  O5a O    14.7252  -14.8890
            17  C5a C     8.6642  -16.9923
            18  N1b N     7.4458  -16.2887
            19  O5a O     8.6642  -18.3815
            20  C1c C     6.2597  -16.9733
            21  O2a O    17.1567  -16.2893
            22  C1a C    18.3437  -16.9713
            23  C5a C     5.0105  -16.2524
            24  C1b C     6.2590  -18.3397
            25  O1a O     5.0245  -19.0519
            26  N1b N     3.8257  -16.9368
            27  O5a O     5.0099  -14.8403
            28  C1a C     2.6328  -16.2483
BOND        28
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 2
            16    6   8 2
            17    1  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   15  21 1
            22   21  22 1
            23   20  23 1
            24   20  24 1
            25   24  25 1
            26   23  26 1
            27   23  27 2
            28   26  28 1
///
ENTRY       D04590                      Drug
NAME        Iosulamide meglumine (USAN)
FORMULA     C28H28I6N4O10S. C7H17NO5
EXACT_MASS  1568.6901
MOL_WEIGHT  1569.2481
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 63534-64-5
            PubChem: 47206434
            LigandBox: D04590
ATOM        62
            1   C8y C    21.8622  -10.4435
            2   C8y C    21.8622  -11.8468
            3   C8y C    20.6694  -12.5485
            4   C8y C    19.4766  -11.8468
            5   C8y C    19.4766  -10.4435
            6   C8y C    20.6694   -9.7418
            7   X   I    18.2135   -9.7418
            8   X   I    23.1252   -9.7418
            9   X   I    20.6694  -13.9519
            10  N1c N    18.2135  -12.5485
            11  C5a C    17.0207  -11.8468
            12  C1a C    15.8278  -12.5485
            13  O5a O    17.0207  -10.4435
            14  C1b C    18.2135  -13.9519
            15  C1a C    17.0207  -14.6535
            16  C6a C    20.6694   -8.3385
            17  O6a O    19.4766   -7.6367
            18  O6a O    21.8622   -7.6367
            19  N1b N    23.0804  -12.5436
            20  C5a C    24.2717  -11.8491
            21  C1b C    25.4710  -12.5350
            22  O5a O    24.2660  -10.4436
            23  C1b C    26.6550  -11.8449
            24  S4a S    27.8579  -12.5330
            25  C1b C    29.0402  -11.8439
            26  C1b C    30.2438  -12.5326
            27  C5a C    31.4258  -11.8438
            28  N1b N    32.6295  -12.5326
            29  C8y C    33.8115  -11.8439
            30  O5a O    31.4203  -10.4436
            31  O3c O    26.8655  -13.5253
            32  O3c O    28.8502  -13.5253
            33  C8y C    35.0151  -12.5327
            34  C8y C    36.2279  -11.8263
            35  C8y C    36.2925  -10.4230
            36  C8y C    35.0189   -9.7343
            37  C8y C    33.8062  -10.4406
            38  X   I    32.5780   -9.7375
            39  X   I    37.4439   -9.7114
            40  X   I    35.0206  -13.9514
            41  C6a C    35.0139   -8.3391
            42  O6a O    33.7031   -7.6284
            43  O6a O    36.1341   -7.6457
            44  N1c N    37.4689  -12.5365
            45  C5a C    38.6542  -11.8458
            46  C1a C    39.8561  -12.5336
            47  O5a O    38.6487  -10.4436
            48  C1b C    37.4745  -13.9515
            49  C1a C    38.7892  -14.6636
            50  C1a C    23.0294  -16.8550
            51  N1b N    24.2433  -16.1546
            52  C1b C    25.4574  -16.8550
            53  C1c C    26.6713  -16.1546
            54  C1c C    27.8855  -16.8550
            55  C1c C    29.0995  -16.1546
            56  C1c C    30.3135  -16.8550
            57  C1b C    31.5275  -16.2013
            58  O1a O    32.7418  -16.9016
            59  O1a O    26.6713  -14.7537
            60  O1a O    27.8855  -18.2557
            61  O1a O    29.0995  -14.7537
            62  O1a O    30.3135  -18.3023
BOND        62
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16    6  16 1
            17   16  17 1
            18   16  18 2
            19    2  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 2
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   27  30 2
            31   24  31 2
            32   24  32 2
            33   29  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   29  37 1
            39   37  38 1
            40   35  39 1
            41   33  40 1
            42   36  41 1
            43   41  42 2
            44   41  43 1
            45   34  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
            49   44  48 1
            50   48  49 1
            51   55  56 1
            52   52  53 1
            53   56  57 1
            54   57  58 1
            55   53  54 1
            56   53  59 1 #Down
            57   51  52 1
            58   54  60 1 #Down
            59   54  55 1
            60   55  61 1 #Down
            61   50  51 1
            62   56  62 1 #Up
///
ENTRY       D04591                      Drug
NAME        Iosumetic acid (USAN/INN)
FORMULA     C13H15I3N2O3
EXACT_MASS  627.8217
MOL_WEIGHT  627.9832
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 37863-70-0
            PubChem: 47206435
            LigandBox: D04591
            NIKKAJI: J19.466B
ATOM        21
            1   C8y C    22.5164  -14.9769
            2   C8y C    22.5164  -16.3786
            3   C8y C    23.7304  -17.0794
            4   C8y C    24.9442  -16.3786
            5   C8y C    24.9442  -14.9769
            6   C8x C    23.7304  -14.2760
            7   X   I    26.1594  -14.2753
            8   X   I    21.3025  -14.2760
            9   X   I    23.7304  -18.4810
            10  N1c N    26.1598  -17.0794
            11  C5a C    27.3760  -16.3762
            12  C1b C    28.5948  -17.0788
            13  O5a O    27.3751  -14.9785
            14  C1b C    26.1607  -18.4832
            15  C1a C    27.3780  -19.1848
            16  N1b N    21.2791  -17.0926
            17  C1a C    20.0948  -16.4084
            18  C1b C    29.7799  -16.3931
            19  C6a C    30.9648  -17.0759
            20  O6a O    32.1562  -16.3865
            21  O6a O    30.9662  -18.4798
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16    2  16 1
            17   16  17 1
            18   12  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
///
ENTRY       D04592                      Drug
NAME        Iotasul (USAN/INN)
FORMULA     C38H50I6N6O14S
EXACT_MASS  1607.7374
MOL_WEIGHT  1608.3272
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 71767-13-0
            PubChem: 47206436
            LigandBox: D04592
            NIKKAJI: J18.923E
ATOM        65
            1   C8y C    19.2320  -14.5573
            2   C8y C    19.2320  -15.9590
            3   C8y C    20.4460  -16.6599
            4   C8y C    21.6598  -15.9590
            5   C8y C    21.6598  -14.5573
            6   C8y C    20.4460  -13.8563
            7   X   I    22.8751  -13.8556
            8   X   I    18.0181  -13.8563
            9   X   I    20.4460  -18.0615
            10  N1b N    22.8755  -16.6599
            11  C5a C    24.0917  -15.9566
            12  C1b C    25.3106  -16.6593
            13  O5a O    24.0908  -14.5589
            14  C5a C    17.9946  -16.6730
            15  N1c N    16.8103  -15.9888
            16  C5a C    20.4456  -12.4393
            17  O5a O    19.2581  -11.7538
            18  N1c N    21.6789  -11.7268
            19  O5a O    17.9950  -18.0994
            20  C1b C    15.6178  -16.6773
            21  C1b C    22.8843  -12.4223
            22  C1c C    24.0633  -11.7410
            23  C1a C    21.6783  -10.3426
            24  C1b C    25.2564  -12.4294
            25  O1a O    24.0630  -10.3427
            26  O1a O    26.4416  -11.7448
            27  C1c C    14.3936  -15.9701
            28  C1a C    16.8108  -14.6059
            29  C1b C    13.1707  -16.6752
            30  O1a O    14.3942  -14.6055
            31  O1a O    11.9486  -15.9684
            32  C1b C    26.5229  -15.9583
            33  S2a S    27.7474  -16.6647
            34  C1b C    28.9694  -15.9591
            35  C1b C    30.1928  -16.6657
            36  C5a C    31.4160  -15.9602
            37  N1b N    32.6381  -16.6669
            38  O5a O    31.4162  -14.5360
            39  C8y C    33.8627  -15.9615
            40  C8y C    35.0834  -16.6681
            41  C8y C    36.3647  -15.9708
            42  C8y C    36.2964  -14.5731
            43  C8y C    35.0757  -13.8663
            44  C8y C    33.8644  -14.5638
            45  X   I    32.6657  -13.8693
            46  C5a C    35.0773  -12.4390
            47  X   I    37.4744  -13.8953
            48  C5a C    37.4997  -16.6686
            49  X   I    35.0817  -18.0998
            50  O5a O    36.2924  -11.7393
            51  N1c N    33.8714  -11.7411
            52  C1b C    32.6780  -12.4286
            53  C1a C    33.8729  -10.3427
            54  C1c C    31.4940  -11.7434
            55  C1b C    30.3024  -12.4297
            56  O1a O    29.1176  -11.7440
            57  O1a O    31.4954  -10.3427
            58  N1c N    38.7175  -15.9674
            59  O5a O    37.4972  -18.0995
            60  C1b C    39.9116  -16.6582
            61  C1a C    38.7190  -14.5356
            62  C1c C    41.1285  -15.9572
            63  C1b C    42.3528  -16.6661
            64  O1a O    41.1295  -14.5360
            65  O1a O    43.5770  -15.9618
BOND        66
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    2  14 1
            15   14  15 1
            16    6  16 1
            17   16  17 2
            18   16  18 1
            19   14  19 2
            20   15  20 1
            21   18  21 1
            22   21  22 1
            23   18  23 1
            24   22  24 1
            25   22  25 1
            26   24  26 1
            27   20  27 1
            28   15  28 1
            29   27  29 1
            30   27  30 1
            31   29  31 1
            32   12  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   36  38 2
            39   37  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   39  44 1
            46   44  45 1
            47   43  46 1
            48   42  47 1
            49   41  48 1
            50   40  49 1
            51   46  50 2
            52   46  51 1
            53   51  52 1
            54   51  53 1
            55   52  54 1
            56   54  55 1
            57   55  56 1
            58   54  57 1
            59   48  58 1
            60   48  59 2
            61   58  60 1
            62   58  61 1
            63   60  62 1
            64   62  63 1
            65   62  64 1
            66   63  65 1
///
ENTRY       D04593                      Drug
NAME        Iotetric acid (USAN/INN)
FORMULA     C24H22I6N2O10
EXACT_MASS  1259.5543
MOL_WEIGHT  1259.8657
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 60019-19-4
            PubChem: 47206437
            LigandBox: D04593
            NIKKAJI: J18.253B
ATOM        42
            1   C8x C    15.1733  -13.9321
            2   C8y C    15.1733  -12.5232
            3   C8y C    16.3944  -14.6364
            4   C8y C    16.3944  -11.8190
            5   X   I    13.9466  -11.8131
            6   C8y C    17.6155  -13.9381
            7   X   I    16.3884  -16.0452
            8   C8y C    17.6155  -12.5291
            9   C6a C    16.3944  -10.4102
            10  N1b N    18.8365  -14.6307
            11  X   I    18.8365  -11.8074
            12  O6a O    15.1733   -9.7057
            13  O6a O    17.6155   -9.7057
            14  C5a C    20.0516  -13.9264
            15  C1b C    21.2665  -14.6247
            16  O5a O    20.0458  -12.5173
            17  O2a O    22.4815  -13.9200
            18  C1b C    23.6705  -14.6033
            19  C5a C    24.8982  -13.8912
            20  N1b N    26.0871  -14.5746
            21  C8y C    27.2790  -13.8832
            22  O5a O    24.8949  -12.4602
            23  C8y C    28.4982  -14.5840
            24  C8x C    29.7093  -13.8817
            25  C8y C    29.7066  -12.4817
            26  C8y C    28.4874  -11.7809
            27  C8y C    27.2763  -12.4832
            28  X   I    28.5008  -15.9600
            29  X   I    26.0707  -11.7900
            30  X   I    30.9067  -11.7854
            31  C6a C    28.4846  -10.3600
            32  O6a O    27.2749   -9.6647
            33  O6a O    29.6997   -9.6553
            34  C1b C    21.2665  -14.6247
            35  O2a O    22.4815  -13.9200
            36  C1b C    23.6705  -14.6033
            37  C1b C    21.2665  -14.6247
            38  O2a O    22.4815  -13.9200
            39  C1b C    23.6705  -14.6033
            40  C1b C    21.2665  -14.6247
            41  O2a O    22.4815  -13.9200
            42  C1b C    23.6705  -14.6033
BOND        43
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   14  16 2
            15    6   8 2
            16   19  20 1
            17   20  21 1
            18   19  22 2
            19   21  23 2
            20   23  24 1
            21   24  25 2
            22   25  26 1
            23   26  27 2
            24   21  27 1
            25   23  28 1
            26   27  29 1
            27   25  30 1
            28   26  31 1
            29   31  32 2
            30   31  33 1
            31   14  15 1
            32   15  17 1
            33   17  18 1
            34   18  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  19 1
BRACKET     1    21.2100  -15.4000   21.2100  -13.2300
            1    23.8000  -13.2300   23.8000  -15.4000
            1  4
  ORIGINAL  1   15  17  18
  REPEAT    1   34  35  36  37  38  39  40  41  42
///
ENTRY       D04594                      Drug
NAME        Ammonia water (JP18);
            Ammonia water (TN)
FORMULA     NH4. OH
EXACT_MASS  35.0371
MOL_WEIGHT  35.0458
REMARK      Same as: C01358
            Therapeutic category: 2232 2643
            Product: D04594<JP>
EFFICACY    Antipruritic, Expectorant
COMMENT     Component of Foeniculated ammonia spirit (TN)
DBLINKS     CAS: 1336-21-6
            PubChem: 47206438
            ChEBI: 18219
            NIKKAJI: J95.838G
ATOM        2
            1   N0  N    13.0200  -17.1500 #+
            2   O0  O    16.9400  -17.1500 #-
BOND        0
///
ENTRY       D04595                      Drug
NAME        Iothalamate sodium I 125 (USP);
            Sodium iotalamate (125I) (INN);
            Glofil-125 (TN)
FORMULA     C11H8I3N2O4. Na
EXACT_MASS  629.752
MOL_WEIGHT  635.8954
REMARK      ATC code: V08AA04 V09CX03
            Chemical structure group: DG01175
            Product (DG01175): D01999<US> D04595<US>
EFFICACY    Diagnostic aid, Radioactive agent
INTERACTION  
DBLINKS     CAS: 17692-74-9
            PubChem: 47206439
            LigandBox: D04595
ATOM        21
            1   C8y C    42.8636  -25.3261
            2   C8y C    42.8708  -26.7261
            3   C8y C    41.6619  -27.4322
            4   C8y C    40.4458  -26.7383
            5   C8y C    40.4389  -25.3383
            6   C8y C    41.6476  -24.6322
            7   X   I    39.2228  -24.6444
            8   X   I    41.6688  -28.8322
            9   X   I    44.0726  -24.6200
            10  C6a C    41.6407  -23.2322
            11  O6a O    40.4246  -22.5384
            12  O6a O    42.8496  -22.5261 #-
            13  C5a C    39.2369  -27.4444
            14  O5a O    39.2440  -28.8444
            15  N1b N    38.0212  -26.7505
            16  C1a C    36.8122  -27.4566
            17  N1b N    44.0866  -27.4200
            18  C5a C    45.2955  -26.7137
            19  C1a C    46.5114  -27.4076
            20  O5a O    45.2884  -25.3139
            21  Z   Na   45.0797  -22.5398 #+
BOND        20
            1     6  10 1
            2     4   5 1
            3    10  11 2
            4     5   6 2
            5    10  12 1
            6     6   1 1
            7     4  13 1
            8    13  14 2
            9     5   7 1
            10   13  15 1
            11    1   2 2
            12   15  16 1
            13    3   8 1
            14    2  17 1
            15    2   3 1
            16   17  18 1
            17    1   9 1
            18   18  19 1
            19    3   4 2
            20   18  20 2
///
ENTRY       D04596                      Drug
NAME        Iothalamate sodium I 131 (USP);
            Sodium iotalamate (131I) (INN);
            Conray I 131 (TN)
FORMULA     C11H8I3N2O4. Na
EXACT_MASS  647.7565
MOL_WEIGHT  635.8954
REMARK      ATC code: V08AA04
            Chemical structure group: DG01175
            Product (DG01175): D01999<US> D04595<US>
EFFICACY    Diagnostic aid, Radioactive agent
INTERACTION  
DBLINKS     CAS: 15845-98-4
            PubChem: 47206440
            LigandBox: D04596
ATOM        21
            1   C8y C    42.8635  -25.3260
            2   C8y C    42.8707  -26.7260
            3   C8y C    41.6618  -27.4321
            4   C8y C    40.4457  -26.7382
            5   C8y C    40.4388  -25.3382
            6   C8y C    41.6475  -24.6321
            7   X   I    39.2227  -24.6443
            8   X   I    41.6687  -28.8321
            9   X   I    44.0725  -24.6199
            10  C6a C    41.6406  -23.2321
            11  O6a O    40.4245  -22.5383
            12  O6a O    42.8495  -22.5260 #-
            13  C5a C    39.2368  -27.4443
            14  O5a O    39.2439  -28.8443
            15  N1b N    38.0211  -26.7504
            16  C1a C    36.8121  -27.4565
            17  N1b N    44.0865  -27.4199
            18  C5a C    45.2954  -26.7136
            19  C1a C    46.5113  -27.4075
            20  O5a O    45.2883  -25.3138
            21  Z   Na   45.0796  -22.5397 #+
BOND        20
            1     6  10 1
            2     4   5 1
            3    10  11 2
            4     5   6 2
            5    10  12 1
            6     6   1 1
            7     4  13 1
            8    13  14 2
            9     5   7 1
            10   13  15 1
            11    1   2 2
            12   15  16 1
            13    3   8 1
            14    2  17 1
            15    2   3 1
            16   17  18 1
            17    1   9 1
            18   18  19 1
            19    3   4 2
            20   18  20 2
///
ENTRY       D04597                      Drug
NAME        Iotyrosine I 131 (USAN)
FORMULA     C9H10INO3
EXACT_MASS  310.9722
MOL_WEIGHT  307.0851
EFFICACY    Radioactive agent
DBLINKS     CAS: 16624-40-1
            PubChem: 47206441
            LigandBox: D04597
            NIKKAJI: J9.045J
ATOM        14
            1   C8y C    23.7423  -16.0390
            2   C8x C    23.7423  -17.4397
            3   C8x C    25.0030  -15.3386
            4   C1b C    22.5516  -15.3386
            5   C8x C    25.0030  -18.1401
            6   C8y C    26.1936  -16.0390
            7   C1c C    21.3610  -16.0390
            8   C8y C    26.1936  -17.4397
            9   X   I    27.3843  -15.3386
            10  C6a C    20.1003  -15.3386
            11  N1a N    21.3610  -17.4397
            12  O1a O    27.3843  -18.1401
            13  O6a O    18.9096  -16.0390
            14  O6a O    20.1003  -13.9378
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10    7  11 1 #Down
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14    6   8 1
///
ENTRY       D04598                      Drug
NAME        Ioxaglate meglumine (USAN)
FORMULA     C24H21I6N5O8. C7H17NO5
EXACT_MASS  1463.6765
MOL_WEIGHT  1464.0926
REMARK      ATC code: V08AB03
            Chemical structure group: DG01179
EFFICACY    Diagnostic aid (radiopaque medium)
COMMENT     Component of Hexabrin (TN)
INTERACTION  
DBLINKS     CAS: 59018-13-2
            PubChem: 47206442
            LigandBox: D04598
            NIKKAJI: J311.480E
ATOM        56
            1   C6a C    24.1713   -8.8330
            2   O6a O    22.9592   -8.1311
            3   C8y C    24.1703  -10.2265
            4   C8y C    25.3870  -10.9268
            5   C8y C    25.3870  -12.3275
            6   C8y C    24.1711  -13.0278
            7   C8y C    22.9622  -12.3275
            8   C8y C    22.9622  -10.9268
            9   X   I    24.1694  -14.4285
            10  X   I    21.7487  -10.2275
            11  X   I    26.5999  -10.2260
            12  C5a C    21.7487  -13.0270
            13  N1b N    20.5412  -12.3205
            14  C1b C    19.3316  -13.0209
            15  O5a O    21.7441  -14.4276
            16  N1b N    26.5968  -13.0278
            17  C5a C    27.8065  -12.3346
            18  C1b C    29.0162  -13.0350
            19  O6a O    25.3850   -8.1338
            20  C1b C    18.1176  -12.3220
            21  O1a O    16.9054  -13.0238
            22  O5a O    27.8095  -10.9340
            23  N1b N    30.2299  -12.3361
            24  C5a C    31.4422  -13.0378
            25  C8y C    32.6560  -12.3390
            26  C8y C    33.8622  -13.0419
            27  C8y C    35.0759  -12.3431
            28  C8y C    35.0776  -10.9425
            29  C8y C    33.8654  -10.2406
            30  C8y C    32.7216  -10.9396
            31  N1c N    36.2881  -13.0450
            32  C1a C    36.2864  -14.4456
            33  C5a C    37.5020  -12.3460
            34  C1a C    38.7140  -13.0479
            35  O5a O    37.5036  -10.9453
            36  C5a C    33.8671   -8.8399
            37  O5a O    35.0810   -8.1411
            38  N1b N    32.6548   -8.1382
            39  C1a C    31.4411   -8.8370
            40  O5a O    31.4405  -14.4385
            41  X   I    33.8585  -14.4426
            42  X   I    36.2915  -10.2436
            43  X   I    31.4379  -10.2404
            44  C1a C    23.3536  -17.6603
            45  N1b N    24.5647  -16.9615
            46  C1b C    25.7760  -17.6603
            47  C1c C    26.9870  -16.9615
            48  C1c C    28.1982  -17.6603
            49  C1c C    29.4094  -16.9615
            50  C1c C    30.6205  -17.6603
            51  C1b C    31.8316  -17.0081
            52  O1a O    33.0429  -17.7068
            53  O1a O    26.9870  -15.5640
            54  O1a O    28.1982  -19.0577
            55  O1a O    29.4094  -15.5640
            56  O1a O    30.6205  -19.1042
BOND        56
            1     5   6 1
            2    17  22 2
            3     4  11 1
            4    18  23 1
            5     5  16 1
            6    23  24 1
            7     6   7 2
            8    24  25 1
            9    16  17 1
            10    7  12 1
            11   17  18 1
            12    7   8 1
            13   12  13 1
            14   25  26 2
            15   26  27 1
            16   27  28 2
            17   28  29 1
            18   29  30 2
            19   30  25 1
            20    8   3 2
            21   27  31 1
            22   13  14 1
            23   31  32 1
            24    3   4 1
            25   31  33 1
            26    6   9 1
            27   33  34 1
            28    4   5 2
            29   33  35 2
            30   12  15 2
            31   29  36 1
            32    8  10 1
            33   36  37 2
            34   36  38 1
            35    1  19 1
            36   38  39 1
            37    3   1 1
            38   24  40 2
            39   14  20 1
            40   26  41 1
            41    1   2 2
            42   28  42 1
            43   20  21 1
            44   30  43 1
            45   49  50 1
            46   46  47 1
            47   50  51 1
            48   51  52 1
            49   47  48 1
            50   47  53 1 #Down
            51   45  46 1
            52   48  54 1 #Down
            53   48  49 1
            54   49  55 1 #Down
            55   44  45 1
            56   50  56 1 #Up
///
ENTRY       D04599                      Drug
NAME        Ioxaglate sodium (USAN)
FORMULA     C24H20I6N5O8. Na
EXACT_MASS  1290.5478
MOL_WEIGHT  1290.8609
REMARK      ATC code: V08AB03
            Chemical structure group: DG01179
EFFICACY    Diagnostic aid (radiopaque medium)
COMMENT     Component of Hexabrin (TN)
INTERACTION  
DBLINKS     CAS: 67992-58-9
            PubChem: 47206443
            LigandBox: D04599
            NIKKAJI: J287.783J
ATOM        44
            1   C6a C    19.4813  -14.2930
            2   O6a O    18.2692  -13.5911
            3   C8y C    19.4803  -15.6865
            4   C8y C    20.6970  -16.3868
            5   C8y C    20.6970  -17.7875
            6   C8y C    19.4811  -18.4878
            7   C8y C    18.2722  -17.7875
            8   C8y C    18.2722  -16.3868
            9   X   I    19.4794  -19.8885
            10  X   I    17.0587  -15.6875
            11  X   I    21.9098  -15.6860
            12  C5a C    17.0587  -18.4870
            13  N1b N    15.8512  -17.7805
            14  C1b C    14.6416  -18.4809
            15  O5a O    17.0541  -19.8876
            16  N1b N    21.9067  -18.4878
            17  C5a C    23.1164  -17.7946
            18  C1b C    24.3261  -18.4950
            19  O6a O    20.6950  -13.5938 #-
            20  C1b C    13.4276  -17.7820
            21  O1a O    12.2154  -18.4838
            22  O5a O    23.1194  -16.3940
            23  N1b N    25.5398  -17.7961
            24  C5a C    26.7521  -18.4978
            25  C8y C    27.9659  -17.7990
            26  C8y C    29.1721  -18.5019
            27  C8y C    30.3858  -17.8031
            28  C8y C    30.3875  -16.4025
            29  C8y C    29.1753  -15.7006
            30  C8y C    28.0315  -16.3996
            31  N1c N    31.5980  -18.5050
            32  C1a C    31.5963  -19.9056
            33  C5a C    32.8119  -17.8060
            34  C1a C    34.0239  -18.5079
            35  O5a O    32.8135  -16.4053
            36  C5a C    29.1770  -14.2999
            37  O5a O    30.3909  -13.6011
            38  N1b N    27.9647  -13.5982
            39  C1a C    26.7510  -14.2970
            40  O5a O    26.7504  -19.8985
            41  X   I    29.1684  -19.9026
            42  X   I    31.6014  -15.7036
            43  X   I    26.7478  -15.7004
            44  Z   Na   20.5800  -12.1800 #+
BOND        44
            1     5   6 1
            2    17  22 2
            3     4  11 1
            4    18  23 1
            5     5  16 1
            6    23  24 1
            7     6   7 2
            8    24  25 1
            9    16  17 1
            10    7  12 1
            11   17  18 1
            12    7   8 1
            13   12  13 1
            14   25  26 2
            15   26  27 1
            16   27  28 2
            17   28  29 1
            18   29  30 2
            19   30  25 1
            20    8   3 2
            21   27  31 1
            22   13  14 1
            23   31  32 1
            24    3   4 1
            25   31  33 1
            26    6   9 1
            27   33  34 1
            28    4   5 2
            29   33  35 2
            30   12  15 2
            31   29  36 1
            32    8  10 1
            33   36  37 2
            34   36  38 1
            35    1  19 1
            36   38  39 1
            37    3   1 1
            38   24  40 2
            39   14  20 1
            40   26  41 1
            41    1   2 2
            42   28  42 1
            43   20  21 1
            44   30  43 1
///
ENTRY       D04600                      Drug
NAME        Ioxotrizoic acid (USAN/INN)
FORMULA     C11H9I3N2O5
EXACT_MASS  629.7646
MOL_WEIGHT  629.913
EFFICACY    Diagnostic aid (radiopaque medium)
DBLINKS     CAS: 19863-06-0
            PubChem: 47206444
            LigandBox: D04600
            NIKKAJI: J10.990H
ATOM        21
            1   C8y C    24.3137  -16.3662
            2   C8y C    24.3209  -17.7662
            3   C8y C    23.1120  -18.4723
            4   C8y C    21.8959  -17.7784
            5   C8y C    21.8890  -16.3784
            6   C8y C    23.0977  -15.6723
            7   X   I    20.6729  -15.6845
            8   X   I    23.1189  -19.8723
            9   X   I    25.5227  -15.6601
            10  C6a C    23.0908  -14.2723
            11  O6a O    21.8747  -13.5785
            12  O6a O    24.2997  -13.5662
            13  N1b N    20.6870  -18.4845
            14  C5a C    19.4713  -17.7906
            15  C1b C    18.2623  -18.4967
            16  N1b N    25.5367  -18.4601
            17  C5a C    26.7456  -17.7538
            18  C1a C    27.9615  -18.4477
            19  O5a O    26.7385  -16.3540
            20  O1a O    17.0451  -17.8020
            21  O5a O    19.4643  -16.3800
BOND        21
            1     6  10 1
            2     4   5 1
            3    10  11 2
            4     5   6 2
            5    10  12 1
            6     6   1 1
            7     4  13 1
            8     5   7 1
            9    13  14 1
            10    1   2 2
            11   14  15 1
            12    3   8 1
            13    2  16 1
            14    2   3 1
            15   16  17 1
            16    1   9 1
            17   17  18 1
            18    3   4 2
            19   17  19 2
            20   15  20 1
            21   14  21 2
///
ENTRY       D04601                      Drug
NAME        Ipazilide fumarate (USAN)
FORMULA     C24H30N4O. C4H4O4
EXACT_MASS  506.2529
MOL_WEIGHT  506.5934
EFFICACY    Antiarrhythmic
COMMENT     Sematilide derivative
DBLINKS     CAS: 115436-74-3
            PubChem: 47206445
            LigandBox: D04601
ATOM        37
            1   C2b C    23.7300   -8.6800
            2   C2b C    24.9900   -7.9800
            3   C6a C    22.5400   -7.9800
            4   C6a C    26.1800   -8.6800
            5   O6a O    21.3500   -8.6800
            6   O6a O    22.5400   -6.5800
            7   O6a O    27.3700   -7.9800
            8   O6a O    26.1800  -10.0800
            9   C8x C    13.6500   -8.0500
            10  C8y C    15.0500   -8.0500
            11  C8y C    15.4700   -6.7200
            12  N4y N    14.3500   -5.8800
            13  N5x N    13.2300   -6.7200
            14  C1b C    14.3500   -4.4100
            15  C5a C    13.1600   -3.7100
            16  N1b N    11.9700   -4.4100
            17  O5a O    13.1600   -2.3100
            18  C1b C    10.7100   -3.7100
            19  C1b C     9.5200   -4.4100
            20  C1b C     8.3300   -3.7100
            21  N1c N     7.1400   -4.4100
            22  C1b C     5.9500   -3.7100
            23  C1a C     4.7600   -4.4100
            24  C1b C     7.1400   -5.8100
            25  C1a C     5.9500   -6.5100
            26  C8y C    16.7300   -6.0200
            27  C8y C    15.7500   -9.2400
            28  C8x C    16.7300   -4.5500
            29  C8x C    17.9200   -3.8500
            30  C8x C    19.1100   -4.5500
            31  C8x C    19.1100   -6.0200
            32  C8x C    17.9200   -6.7200
            33  C8x C    17.1500   -9.2400
            34  C8x C    17.8500  -10.4300
            35  C8x C    17.1500  -11.6900
            36  C8x C    15.7500  -11.6900
            37  C8x C    15.0500  -10.4300
BOND        38
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12    9  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   21  24 1
            24   24  25 1
            25   11  26 1
            26   10  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   26  32 1
            33   27  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   27  37 1
///
ENTRY       D04602                      Drug
NAME        Ipexidine mesylate (USAN)
FORMULA     C26H54N10O2. (CH4SO3)2
EXACT_MASS  730.4194
MOL_WEIGHT  730.9841
EFFICACY    Dental caries prophylactic
DBLINKS     CAS: 69017-90-9
            PubChem: 47206446
            LigandBox: D04602
ATOM        48
            1   C1x C    14.9100  -16.6600
            2   C1x C    14.9100  -18.0600
            3   N1y N    16.1224  -18.7600
            4   C1x C    17.3349  -18.0600
            5   C1x C    17.3349  -16.6600
            6   N1y N    16.1224  -15.9600
            7   C1b C    16.1224  -14.5602
            8   C1b C    16.1224  -20.1598
            9   C1b C    17.3180  -13.8698
            10  C1b C    17.3180  -20.8502
            11  C1b C    18.5052  -14.5552
            12  N1b N    19.6966  -13.8672
            13  C2c C    20.8859  -14.5539
            14  N1b N    22.0724  -13.8600
            15  C5a C    23.2849  -14.5600
            16  N1b N    24.4973  -13.8600
            17  C1b C    25.7097  -14.5600
            18  C1b C    26.9222  -13.8600
            19  C1b C    28.1346  -14.5600
            20  C1b C    29.3470  -13.8600
            21  C1b C    30.5595  -14.5600
            22  C1a C    31.7719  -13.8600
            23  C1b C    18.5024  -20.1600
            24  N1b N    19.7149  -20.8600
            25  C2c C    20.9273  -20.1600
            26  N1b N    22.1397  -20.8600
            27  C5a C    23.3522  -20.1600
            28  N1b N    24.5646  -20.8600
            29  C1b C    25.7770  -20.1600
            30  C1b C    26.9895  -20.8600
            31  C1b C    28.2019  -20.1600
            32  C1b C    29.4144  -20.8600
            33  C1b C    30.6268  -20.1600
            34  C1a C    31.8392  -20.8600
            35  N2a N    20.8900  -15.9597
            36  O5a O    23.2849  -15.9598
            37  N2a N    20.9273  -18.7600
            38  O5a O    23.3522  -18.7603
            39  S4a S    37.5059  -17.5144
            40  C1a C    36.1068  -17.5144
            41  O1d O    38.9050  -17.5144
            42  O1d O    37.5059  -16.1153
            43  O1d O    37.5059  -18.9136
            44  S4a S    37.5059  -17.5144
            45  C1a C    36.1068  -17.5144
            46  O1d O    38.9050  -17.5144
            47  O1d O    37.5059  -16.1153
            48  O1d O    37.5059  -18.9136
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   10  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   13  35 2
            36   15  36 2
            37   25  37 2
            38   27  38 2
            39   39  40 1
            40   39  41 1
            41   39  42 2
            42   39  43 2
            43   44  45 1
            44   44  46 1
            45   44  47 2
            46   44  48 2
BRACKET     1    34.2300  -19.5300   34.2300  -15.1900
            1    40.4600  -15.1900   40.4600  -19.5300
            1  2
  ORIGINAL  1   39  40  41  42  43
  REPEAT    1   44  45  46  47  48
///
ENTRY       D04603                      Drug
NAME        Ipilimumab (USAN/INN);
            Ipilimumab (genetical recombination) (JAN);
            Yervoy (TN)
FORMULA     C6472H9972N1732O2004S40
EXACT_MASS  145300.0471
MOL_WEIGHT  145389.4301
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYTMHWVRQA PGKGLEWVTF ISYDGNNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAIYYCARTG WLGPFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVG SSYLAWYQQK PGQAPRLLIY GAFSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L215, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'215, H'262-H'322, H'368-H'426, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FX04
            Product: D04603<JP/US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-CTLA4 antibody
  DISEASE   Melanoma [DS:H00038]
            Renal cell carcinoma [DS:H00021]
            Colorectal cancer (MSI-H or dMMR) [DS:H00021]
            Hepatocellular carcinoma [DS:H00048]
COMMENT     Monoclonal antibody
TARGET      CTLA4 (CD152) [HSA:1493] [KO:K06538]
INTERACTION  
DBLINKS     CAS: 477202-00-9
            PubChem: 47206447
///
ENTRY       D04604                      Drug
NAME        Ipodate calcium;
            Oragrafin calcium (TN)
FORMULA     (C12H12I3N2O2)2. Ca
EXACT_MASS  1233.5692
MOL_WEIGHT  1233.9766
REMARK      ATC code: V08AC10
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 1151-11-7
            PubChem: 47206448
            LigandBox: D04604
            NIKKAJI: J7.286I
ATOM        39
            1   C8y C    23.1296  -15.3153
            2   C8y C    23.1296  -16.7200
            3   C8y C    24.3461  -17.4223
            4   C8y C    25.5626  -16.7200
            5   C8y C    25.5626  -15.3153
            6   C8x C    24.3461  -14.6130
            7   X   I    21.9132  -14.6130
            8   X   I    26.7977  -14.6020
            9   X   I    24.3461  -18.8267
            10  N2b N    26.7977  -17.4333
            11  C2b C    28.0069  -16.7353
            12  N1c N    29.1931  -17.4204
            13  C1a C    30.3911  -16.7288
            14  C1a C    29.1931  -18.8267
            15  C1b C    21.9132  -17.4223
            16  C1b C    20.7138  -16.7296
            17  C6a C    19.5224  -17.4174
            18  O6a O    18.3273  -16.7271 #-
            19  O6a O    19.5222  -18.8267
            20  Z   Ca   14.4958  -16.6497 #2+
            21  C8y C    23.1296  -15.3153
            22  C8y C    23.1296  -16.7200
            23  C8y C    24.3461  -17.4223
            24  C8y C    25.5626  -16.7200
            25  C8y C    25.5626  -15.3153
            26  C8x C    24.3461  -14.6130
            27  X   I    26.7977  -14.6020
            28  N2b N    26.7977  -17.4333
            29  C2b C    28.0069  -16.7353
            30  N1c N    29.1931  -17.4204
            31  C1a C    30.3911  -16.7288
            32  C1a C    29.1931  -18.8267
            33  X   I    24.3461  -18.8267
            34  C1b C    21.9132  -17.4223
            35  C1b C    20.7138  -16.7296
            36  C6a C    19.5224  -17.4174
            37  O6a O    18.3273  -16.7271 #-
            38  O6a O    19.5222  -18.8267
            39  X   I    21.9132  -14.6130
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   21  26 1
            26   21  39 1
            27   25  27 1
            28   23  33 1
            29   24  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 1
            33   30  32 1
            34   22  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   36  38 2
BRACKET     1    17.6400  -20.0200   17.6400  -13.5100
            1    32.4800  -13.5100   32.4800  -20.0200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8  10  11  12  13  14   9  15  16  17
            1   18  19   7
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
            1   37  38  39
///
ENTRY       D04605                      Drug
NAME        Iprindole (USAN/INN)
FORMULA     C19H28N2
EXACT_MASS  284.2252
MOL_WEIGHT  284.439
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA13
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 5560-72-5
            PubChem: 47206449
            LigandBox: D04605
            NIKKAJI: J9.552D
ATOM        21
            1   C1x C    24.1255  -11.0006
            2   C1x C    25.5262  -11.0006
            3   C8y C    26.5186  -11.9858
            4   C8y C    26.5186  -13.3865
            5   C1x C    25.5262  -14.3789
            6   C1x C    24.1255  -14.3789
            7   C1x C    23.1401  -13.3865
            8   C1x C    23.1401  -11.9858
            9   N4y N    27.8507  -13.8194
            10  C8y C    28.6740  -12.6862
            11  C8y C    27.8507  -11.5530
            12  C1b C    27.8507  -15.2194
            13  C1b C    29.0571  -15.9159
            14  C1b C    30.2753  -15.2128
            15  N1c N    31.5032  -15.9224
            16  C1a C    32.7274  -15.2166
            17  C1a C    31.5023  -17.2900
            18  C8x C    30.0740  -12.6862
            19  C8x C    30.7872  -11.4503
            20  C8x C    30.1028  -10.2659
            21  C8x C    28.7002  -10.2664
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   10  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  11 2
///
ENTRY       D04606                      Drug
NAME        Iprocinodine hydrochloride (USAN)
FORMULA     C40H65N13O13. xHCl
EFFICACY    Antibacterial (veterinary)
DBLINKS     CAS: 68782-59-2
            PubChem: 47206450
///
ENTRY       D04607                      Drug
NAME        Iprofenin (USAN)
FORMULA     C15H20N2O5
EXACT_MASS  308.1372
MOL_WEIGHT  308.3297
EFFICACY    Diagnostic aid (hepatic function determination)
COMMENT     Methyliminodiacetic acid derivative
DBLINKS     CAS: 66292-53-3
            PubChem: 47206451
            ChEBI: 177686
            LigandBox: D04607
            NIKKAJI: J18.920K
ATOM        22
            1   C8x C    13.2300  -14.7700
            2   C8y C    13.2300  -16.1700
            3   C8x C    14.4424  -16.8700
            4   C8x C    15.6549  -16.1700
            5   C8y C    15.6549  -14.7700
            6   C8x C    14.4424  -14.0700
            7   C1c C    12.0176  -16.8700
            8   N1b N    16.8860  -14.0590
            9   C5a C    18.0912  -14.7547
            10  C1a C    10.8221  -16.1796
            11  C1a C    12.0175  -18.2698
            12  C1b C    19.2735  -14.0719
            13  O5a O    18.0916  -16.1696
            14  N1c N    20.4675  -14.7612
            15  C1b C    21.6554  -14.0752
            16  C1b C    20.4677  -16.1697
            17  C6a C    21.6555  -12.6702
            18  O6a O    22.8488  -11.9811
            19  O6a O    20.4240  -11.9590
            20  C6a C    21.6594  -16.8578
            21  O6a O    22.8445  -16.1735
            22  O6a O    21.6597  -18.2697
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    7  10 1
            11    7  11 1
            12    9  12 1
            13    9  13 2
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   15  17 1
            18   17  18 1
            19   17  19 2
            20   16  20 1
            21   20  21 1
            22   20  22 2
///
ENTRY       D04608                      Drug
NAME        Ipronidazole (USAN/INN)
FORMULA     C7H11N3O2
EXACT_MASS  169.0851
MOL_WEIGHT  169.1811
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal (histomonas)
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 14885-29-1
            PubChem: 47206452
            ChEBI: 181451
            LigandBox: D04608
            NIKKAJI: J3.773G
ATOM        12
            1   C8x C    30.9938  -16.2987
            2   C8y C    32.3927  -16.2987
            3   N4y N    32.8251  -14.9682
            4   C8y C    31.6933  -14.1458
            5   N5x N    30.5616  -14.9682
            6   C1c C    31.6933  -12.7314
            7   C1a C    32.9002  -12.0345
            8   C1a C    30.4698  -12.0250
            9   C1a C    34.0375  -14.2682
            10  O3a O    32.3927  -18.7235
            11  N2b N    33.0927  -17.5111 #+
            12  O3a O    34.6500  -17.5112 #-
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 1
            9     3   9 1
            10   10  11 2
            11    2  11 1
            12   11  12 1
///
ENTRY       D04609                      Drug
NAME        Iproplatin (USAN/INN)
FORMULA     (C3H9N)2. Pt. 2Cl. 2OH
EXACT_MASS  417.055
MOL_WEIGHT  418.2252
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 62928-11-4
            PubChem: 47206453
            LigandBox: D04609
ATOM        13
            1   Z   Pt   27.3700  -19.4600
            2   O0  O    27.3700  -16.6600 #-
            3   O0  O    27.3700  -22.2600 #-
            4   X   Cl   29.7949  -18.0600 #-
            5   X   Cl   29.3499  -21.4399 #-
            6   C1c C    23.7300  -21.5600
            7   C1a C    23.7300  -22.9600
            8   N1a N    24.9200  -20.8600
            9   C1a C    22.5400  -20.8600
            10  N1a N    24.9200  -18.0600
            11  C1c C    23.7300  -17.3600
            12  C1a C    22.5400  -18.0600
            13  C1a C    23.7300  -15.9600
BOND        6
            1     6   7 1
            2     6   8 1
            3     6   9 1
            4    10  11 1
            5    11  12 1
            6    11  13 1
///
ENTRY       D04610                      Drug
NAME        Iproxamine hydrochloride (USAN)
FORMULA     C18H29NO4. HCl
EXACT_MASS  359.1863
MOL_WEIGHT  359.8881
EFFICACY    Vasodilator
DBLINKS     CAS: 51222-37-8
            PubChem: 47206454
            LigandBox: D04610
            NIKKAJI: J244.416J
ATOM        24
            1   C8y C    19.7001  -17.4411
            2   C8y C    18.4888  -18.1457
            3   C8x C    19.7001  -16.0434
            4   O2a O    20.9115  -18.1457
            5   C8x C    17.2716  -17.4411
            6   C1c C    18.4888  -19.5435
            7   C8y C    18.4888  -15.3446
            8   C1b C    22.1285  -17.4411
            9   C8y C    17.2774  -16.0493
            10  C1a C    18.4829  -13.9411
            11  C1b C    23.3399  -18.1457
            12  O7a O    16.0718  -15.3505
            13  N1c N    24.5571  -17.4411
            14  C7a C    14.8606  -16.0493
            15  C1a C    25.7626  -18.1457
            16  O7a O    13.6434  -15.3505
            17  O6a O    14.8606  -17.4470
            18  C1c C    12.4465  -16.0452
            19  C1a C    11.2362  -15.3501
            20  C1a C    12.4498  -17.4300
            21  C1a C    17.2757  -20.2439
            22  C1a C    19.6888  -20.2362
            23  C1a C    24.5600  -16.0300
            24  X   Cl   29.7733  -17.4067
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    7   9 1
            18   16  18 1
            19   18  19 1
            20   18  20 1
            21    6  21 1
            22    6  22 1
            23   13  23 1
///
ENTRY       D04611                      Drug
NAME        Ipsapirone hydrochloride (USAN)
FORMULA     C19H23N5O3S. HCl
EXACT_MASS  437.1288
MOL_WEIGHT  437.9436
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antianxiety, Serotonin 5-HT1A receptor agonist
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 92589-98-5
            PubChem: 47206455
            LigandBox: D04611
ATOM        29
            1   C8x C    23.7854  -17.0253
            2   C8x C    23.7854  -18.4329
            3   C8x C    25.0043  -19.1367
            4   N5x N    26.2234  -18.4329
            5   C8y C    26.2234  -17.0253
            6   N5x N    25.0043  -16.3215
            7   N1y N    27.4612  -16.3105
            8   C1x C    28.6729  -17.0099
            9   C1x C    29.8918  -16.3060
            10  N1y N    29.8918  -14.8985
            11  C1x C    28.6800  -14.1990
            12  C1x C    27.4611  -14.9029
            13  C1b C    31.1163  -14.1912
            14  C1b C    32.3348  -14.8945
            15  C1b C    33.5201  -14.2099
            16  C1b C    34.7224  -14.9041
            17  N1y N    35.9158  -14.2149
            18  C5x C    37.2273  -14.6533
            19  C8y C    38.0500  -13.5421
            20  C8y C    37.2474  -12.4163
            21  S2x S    35.9286  -12.8317
            22  O5x O    37.6476  -15.9877
            23  O3c O    35.9286  -11.4317
            24  O3c O    34.5286  -12.8317
            25  C8x C    39.4793  -13.4856
            26  C8x C    40.1210  -12.2654
            27  C8x C    39.3941  -11.0469
            28  C8x C    38.0100  -11.0668
            29  X   Cl   40.9579  -15.4770
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 1
            24   18  22 2
            25   21  23 2
            26   21  24 2
            27   19  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   20  28 1
///
ENTRY       D04612                      Drug
NAME        Iratumumab (USAN)
EFFICACY    Antineoplastic, Anti-CD30 antibody
COMMENT     Monoclonal antibody
            Treatment of relapsed or refractory CD30 positive lymphoma including Hodgkin's disease
TARGET      TNFRSF8 (CD30) [HSA:943] [KO:K05145]
DBLINKS     CAS: 640735-09-7
            PubChem: 47206456
///
ENTRY       D04613                      Drug
NAME        Iridium Ir 192 (USAN);
            Iriditope (TN)
FORMULA     Ir
EXACT_MASS  191.9626
MOL_WEIGHT  192.217
EFFICACY    Radioactive agent
DBLINKS     CAS: 14694-69-0
            PubChem: 47206457
ATOM        1
            1   Z   Ir   21.0700  -16.3100
BOND        0
///
ENTRY       D04614                      Drug
NAME        Irofulven (USAN/INN)
FORMULA     C15H18O3
EXACT_MASS  246.1256
MOL_WEIGHT  246.3016
EFFICACY    Antineoplastic
COMMENT     Semisynthetic derivative of illudin S [CPD:C09688]
            DNA synthesis inhibitor / apoptosis inducer
DBLINKS     CAS: 158440-71-2
            PubChem: 47206458
            LigandBox: D04614
ATOM        18
            1   C1z C    39.3768  -25.0249
            2   C1z C    39.3768  -26.4284
            3   C2y C    40.5698  -27.1302
            4   C2y C    41.8329  -26.4284
            5   C2y C    41.8329  -25.0249
            6   C5x C    40.5698  -24.3232
            7   C2y C    43.1663  -26.8495
            8   C2y C    43.9382  -25.7267
            9   C2x C    43.1663  -24.6039
            10  O5x O    40.5698  -22.9197
            11  C1a C    40.5698  -28.5336
            12  C1x C    38.0435  -26.7091
            13  C1x C    38.9558  -27.7617
            14  C1a C    38.1585  -24.3281
            15  O1a O    38.1614  -25.7267
            16  C1a C    45.3417  -25.7267
            17  C1b C    43.6228  -28.1767
            18  O1a O    45.0350  -28.4515
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    6  10 2
            12    3  11 1
            13   12  13 1
            14   13   2 1
            15    2  12 1
            16    1  14 1 #Down
            17    1  15 1 #Up
            18    8  16 1
            19    7  17 1
            20   17  18 1
///
ENTRY       D04615                      Drug
NAME        Iron sorbitex (USP)
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Same as: C19437
EFFICACY    Hematinic
COMMENT     A sterile, colloidal solution of a complex of trivalent iron, sorbitol, and citric acid, stabilized with dextrin and sorbitol.
INTERACTION  
DBLINKS     CAS: 1338-16-5 62765-90-6
            PubChem: 47206459
            ChEBI: 82478
///
ENTRY       D04616                      Drug
NAME        Iron sucrose (USP);
            Ferric oxide, saccharated;
            Sucroferric oxyhydroxide;
            Venofer (TN);
            Velphoro (TN)
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Same as: C19519
            Therapeutic category: 2190 3222
            ATC code: B03AB02
            Product: D04616<JP/US>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Iron preparation
            Control of serum phosphorus levels in patients with chronic kidney disease on dialysis
INTERACTION  
DBLINKS     CAS: 8047-67-4
            PubChem: 17398130
            ChEBI: 82530
///
ENTRY       D04617                      Drug
NAME        Irtemazole (USAN/INN)
FORMULA     C18H16N4
EXACT_MASS  288.1375
MOL_WEIGHT  288.3464
EFFICACY    Uricosuric
DBLINKS     CAS: 115574-30-6
            PubChem: 47206460
            LigandBox: D04617
ATOM        22
            1   C8y C    31.6592  -16.6524
            2   C8x C    31.6592  -18.0587
            3   C8x C    32.8770  -18.7619
            4   C8y C    34.0950  -18.0587
            5   C8y C    34.0950  -16.6524
            6   C8x C    32.8770  -15.9493
            7   N5x N    35.4325  -18.4933
            8   C8y C    36.2591  -17.3556
            9   N4x N    35.4325  -16.2179
            10  C1a C    37.6360  -17.3556
            11  C1c C    30.4413  -15.9493
            12  C8y C    29.2308  -16.6482
            13  N4y N    30.4414  -14.5600
            14  C8x C    28.0454  -15.9637
            15  C8x C    26.8330  -16.6636
            16  C8x C    26.8329  -18.0636
            17  C8x C    28.0182  -18.7481
            18  C8x C    29.2307  -18.0482
            19  C8x C    31.5797  -13.7331
            20  N5x N    31.1450  -12.3950
            21  C8x C    29.7380  -12.3949
            22  C8x C    29.3032  -13.7330
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   13  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   13  22 1
///
ENTRY       D04618                      Drug
NAME        Isamoxole (USAN/INN)
FORMULA     C12H20N2O2
EXACT_MASS  224.1525
MOL_WEIGHT  224.2994
EFFICACY    Antiasthmatic
DBLINKS     CAS: 57067-46-6
            PubChem: 47206461
            LigandBox: D04618
            NIKKAJI: J11.734J
ATOM        16
            1   C8y C    28.8248  -17.1332
            2   N5x N    30.2234  -17.1332
            3   C8y C    30.6556  -15.8030
            4   O2x O    29.5241  -14.9809
            5   C8x C    28.3926  -15.8030
            6   C1a C    28.0026  -18.2647
            7   N1c N    31.9739  -15.3746
            8   C1b C    33.1726  -16.1012
            9   C5a C    31.9937  -13.9902
            10  C1c C    33.2157  -13.3130
            11  O5a O    30.7703  -13.2553
            12  C1a C    33.2406  -11.8989
            13  C1a C    34.3970  -14.0227
            14  C1b C    34.4042  -15.4189
            15  C1b C    35.5960  -16.1352
            16  C1a C    36.8337  -15.4497
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   10  13 1
            14    8  14 1
            15   14  15 1
            16   15  16 1
///
ENTRY       D04619                      Drug
NAME        Isatoribine (USAN);
            Isatoribine monohydrate;
            Immusine (TN)
FORMULA     C10H12N4O6S. H2O
EXACT_MASS  334.0583
MOL_WEIGHT  334.3058
EFFICACY    Antiviral, Immunomodulator
COMMENT     regulates cell growth by perturbing signal transduction
TARGET      TLR7 [HSA:51284] [KO:K05404]
DBLINKS     CAS: 198832-38-1
            PubChem: 47206462
            LigandBox: D04619
ATOM        22
            1   O0  O    21.0521  -23.2984
            2   C1y C    11.8300  -22.1200
            3   C1y C    13.2300  -22.1200
            4   C1y C    13.6500  -20.7900
            5   O2x O    12.5300  -20.0200
            6   C1y C    11.4100  -20.7900
            7   N4x N    16.0300  -22.1900
            8   C8y C    16.0300  -20.7900
            9   N4y N    14.8400  -20.0900
            10  C1b C    10.2200  -20.0900
            11  O1a O     8.9600  -20.7900
            12  O1a O    10.9900  -23.2400
            13  C8y C    17.2200  -22.8900
            14  N5x N    18.4100  -22.1900
            15  C8y C    18.4100  -20.7900
            16  C8y C    17.2200  -20.0900
            17  C8y C    15.2600  -18.7600
            18  S2x S    16.8000  -18.7600
            19  N1a N    17.2200  -24.2900
            20  O5x O    19.6700  -20.0900
            21  O1a O    14.0576  -23.2492
            22  O5x O    14.4324  -17.6308
BOND        23
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     7   8 1
            7     8   9 1
            8     4   9 1 #Up
            9     6  10 1 #Up
            10   10  11 1
            11    2  12 1 #Down
            12    7  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16    8  16 2
            17    9  17 1
            18   16  18 1
            19   17  18 1
            20   13  19 1
            21   15  20 2
            22    3  21 1 #Down
            23   17  22 2
///
ENTRY       D04620                      Drug
NAME        Iseganan hydrochloride (USAN)
FORMULA     C78H126N30O18S4. xHCl. yH2O
EFFICACY    Antibacterial
COMMENT     Antimicrobial peptide intended for use in the reduction in the severity of oral mucositis, Oral decontamination in ventilator-associated pneumonia, Aerosol formulation for control of infections in patients with cystic fibrosis
DBLINKS     CAS: 244015-05-2
            PubChem: 47206463
///
ENTRY       D04621                      Drug
NAME        Ismomultin alfa (USAN/INN)
FORMULA     C1827H2785N493O530S11
EXACT_MASS  40463.3057
MOL_WEIGHT  40488.3619
SEQUENCE    YKLVCYYTSW SQYREGDGSC FPDALDRFLC THIIYSFANI SNDHIDTWEW NDVTLYGMLN
            TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK SVPPFLRTHG FDGLDLAWLY
            PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ LLLSAALSAG KVTIDSSYDI AKISQHLDFI
            SIMTYDFHGA WRGTTGHHSP LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF
            GRSFTLASSE TGVGAPISGP GIPGRFTKEA GTLAYYEICD FLRGATVHRI LGQQVPYATK
            GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFCGQDLRFP LTNAIKDALA
            AT
  TYPE      Peptide
EFFICACY    Antirheumatic
COMMENT     47-261-Glycoprotein gp 39 (human clone CDM8-gp39 reduced)
            Treatment of rheumatoid arthritis
DBLINKS     CAS: 457913-93-8
            PubChem: 47206464
///
ENTRY       D04622                      Drug
NAME        Isobutamben (USAN/INN)
FORMULA     C11H15NO2
EXACT_MASS  193.1103
MOL_WEIGHT  193.2423
EFFICACY    Anesthetic (topical)
DBLINKS     CAS: 94-14-4
            PubChem: 47206465
            LigandBox: D04622
            NIKKAJI: J4.694I
ATOM        14
            1   C8y C    22.5227  -16.7123
            2   C7a C    23.7348  -17.4056
            3   C8x C    22.5227  -15.3079
            4   C8x C    21.3107  -17.4115
            5   O7a O    24.9467  -16.7123
            6   O6a O    23.7348  -18.8099
            7   C8x C    21.3107  -14.6029
            8   C8x C    20.1046  -16.7180
            9   C1b C    26.1586  -17.3998
            10  C8y C    20.0987  -15.3079
            11  C1c C    27.3706  -16.7064
            12  N1a N    18.8810  -14.6087
            13  C1a C    28.5901  -17.4166
            14  C1a C    27.3759  -15.3300
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12    8  10 2
            13   11  13 1
            14   11  14 1
///
ENTRY       D04623                      Drug
NAME        Isobutane (NF)
FORMULA     C4H10
EXACT_MASS  58.0783
MOL_WEIGHT  58.1222
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 75-28-5
            PubChem: 47206466
            ChEBI: 30363
            LigandBox: D04623
            NIKKAJI: J4.159I
ATOM        4
            1   C1a C    14.6300  -15.1200
            2   C1c C    15.8424  -14.4200
            3   C1a C    17.0549  -15.1200
            4   C1a C    15.8424  -13.0202
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 1
///
ENTRY       D04624                      Drug
NAME        Isoconazole (USAN/INN)
FORMULA     C18H14Cl4N2O
EXACT_MASS  413.986
MOL_WEIGHT  416.1286
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC05 G01AF07
            Chemical structure group: DG00365
            Product (DG00365): D01480<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 27523-40-6
            PubChem: 47206467
            ChEBI: 82865
            LigandBox: D04624
            NIKKAJI: J9.900G
ATOM        25
            1   C8y C    32.7681  -17.1826
            2   C1c C    32.7739  -15.7850
            3   C8y C    31.5509  -17.8757
            4   C8x C    33.9794  -17.8816
            5   C1b C    33.9910  -15.0860
            6   O2a O    31.5625  -15.0743
            7   C8x C    31.5450  -19.2734
            8   X   Cl   30.3396  -17.1709
            9   C8x C    33.9735  -19.2849
            10  N4y N    35.2024  -15.7966
            11  C1b C    30.3454  -15.7732
            12  C8y C    32.7565  -19.9839
            13  C8x C    36.5371  -15.3565
            14  C8x C    35.2171  -17.1947
            15  C8y C    29.1340  -15.0686
            16  X   Cl   32.7506  -21.3815
            17  C8x C    37.3650  -16.4731
            18  N5x N    36.5529  -17.6152
            19  C8y C    27.9284  -15.7675
            20  C8y C    29.1456  -13.6709
            21  C8x C    26.7172  -15.0627
            22  X   Cl   27.9226  -17.1651
            23  C8x C    27.9400  -12.9661
            24  C8x C    26.7231  -13.6592
            25  X   Cl   30.3570  -12.9827
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24    9  12 1
            25   17  18 1
            26   23  24 2
            27   20  25 1
///
ENTRY       D04625                      Drug
NAME        Isoetharine (USP);
            Isoetarine (INN)
FORMULA     C13H21NO3
EXACT_MASS  239.1521
MOL_WEIGHT  239.3107
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Same as: C07053
            ATC code: R03AC07 R03CC06
            Chemical structure group: DG01234
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 530-08-5
            PubChem: 47206468
            ChEBI: 6005
            LigandBox: D04625
            NIKKAJI: J6.696F
ATOM        17
            1   C8y C    13.3000  -20.0900
            2   C8y C    13.3000  -21.4900
            3   C8x C    14.5124  -22.1900
            4   C8x C    15.7249  -21.4900
            5   C8y C    15.7249  -20.0900
            6   C8x C    14.5124  -19.3900
            7   C1c C    16.9560  -19.3790
            8   C1c C    18.1612  -20.0747
            9   O1a O    16.9557  -17.9901
            10  N1b N    19.3435  -19.3919
            11  O1a O    12.0876  -22.1900
            12  O1a O    12.0876  -19.3900
            13  C1c C    20.5375  -20.0812
            14  C1a C    21.7254  -19.3952
            15  C1a C    20.5377  -21.4897
            16  C1b C    18.1616  -21.4896
            17  C1a C    19.3505  -22.1759
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    2  11 1
            12    1  12 1
            13   10  13 1
            14   13  14 1
            15   13  15 1
            16    8  16 1
            17   16  17 1
///
ENTRY       D04626                      Drug
NAME        Isoetharine mesylate (USP);
            Bronkometer (TN)
FORMULA     C13H21NO3. CH4SO3
EXACT_MASS  335.1403
MOL_WEIGHT  335.4164
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: R03AC07
            Chemical structure group: DG01234
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 7279-75-6
            PubChem: 47206469
            LigandBox: D04626
            NIKKAJI: J220.352I
ATOM        22
            1   C8y C    13.8600  -15.4700
            2   C1c C    15.1200  -14.7700
            3   C8x C    13.8600  -16.8700
            4   C8x C    12.6700  -14.7700
            5   C1c C    16.3100  -15.4700
            6   O1a O    15.1200  -13.3700
            7   C8x C    12.6700  -17.5700
            8   C8y C    11.4800  -15.4700
            9   N1b N    17.5000  -14.7700
            10  C1b C    16.3100  -16.8700
            11  C8y C    11.4800  -16.8700
            12  C1c C    18.7600  -15.4700
            13  O1a O    10.2200  -17.5700
            14  C1a C    19.9500  -14.7700
            15  C1a C    18.7600  -16.8700
            16  C1a C    17.5000  -17.5700
            17  O1a O    10.2647  -14.7749
            18  O1d O    25.6900  -15.1200
            19  S4a S    25.6900  -16.5200
            20  C1a C    24.2900  -16.5200
            21  O1d O    27.0900  -16.5200
            22  O1d O    25.6900  -17.8500
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15    8  11 2
            16   10  16 1
            17    8  17 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   19  22 2
///
ENTRY       D04627                      Drug
NAME        Isoflupredone acetate (USP)
FORMULA     C23H29FO6
EXACT_MASS  420.1948
MOL_WEIGHT  420.4712
REMARK      Same as: C14636
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 338-98-7
            PubChem: 47206470
            ChEBI: 34517
            LigandBox: D04627
            NIKKAJI: J5.683I
ATOM        30
            1   C2x C    17.7911  -18.8784
            2   C5x C    17.7911  -20.2367
            3   C2x C    18.9672  -20.9157
            4   C2y C    20.1435  -20.2367
            5   C1z C    20.1435  -18.8784
            6   C2x C    18.9672  -18.1994
            7   C1x C    21.3196  -20.9157
            8   C1x C    22.4958  -20.2367
            9   C1y C    22.4958  -18.8784
            10  C1z C    21.3196  -18.1994
            11  C1y C    23.6721  -18.1994
            12  C1z C    23.6721  -16.8413
            13  C1x C    22.4958  -16.1622
            14  C1y C    21.3196  -16.8413
            15  C1x C    26.0243  -18.1994
            16  C1x C    26.0243  -16.8413
            17  C1z C    24.8481  -16.1622
            18  X   F    21.3222  -19.5575
            19  C1a C    23.6990  -15.4832
            20  C5a C    24.8533  -14.5950
            21  C1a C    20.1405  -17.4813
            22  C1b C    26.0354  -13.9187
            23  O1a O    20.1205  -16.1490
            24  O7a O    27.2250  -14.6119
            25  O1a O    26.1518  -15.8037
            26  O5x O    16.5733  -20.9401
            27  O5a O    23.6329  -13.8837
            28  C7a C    28.4180  -13.9293
            29  C1a C    29.5986  -14.6171
            30  O6a O    28.4237  -12.5194
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    5  21 1 #Up
            25   20  22 1
            26   14  23 1 #Up
            27   22  24 1
            28   17  25 1 #Down
            29    2  26 2
            30   20  27 2
            31   24  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D04628                      Drug
NAME        Isomazole hydrochloride (USAN)
FORMULA     C14H13N3O2S. HCl
EXACT_MASS  323.0495
MOL_WEIGHT  323.7979
EFFICACY    Cardiotonic
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
DBLINKS     CAS: 87359-33-9
            PubChem: 47206471
            LigandBox: D04628
ATOM        21
            1   C8y C    23.1193  -16.4372
            2   C8y C    23.1136  -15.0477
            3   N4x N    21.7998  -16.8732
            4   C8x C    24.3286  -17.1347
            5   N5x N    21.7939  -14.6233
            6   C8x C    24.3286  -14.3500
            7   C8y C    20.9742  -15.7453
            8   C8x C    25.5261  -16.4372
            9   N5x N    25.5261  -15.0477
            10  C8y C    19.6000  -15.7460
            11  C8x C    18.9011  -14.5369
            12  C8x C    17.5011  -14.5377
            13  C8y C    16.8017  -15.7505
            14  C8x C    17.5006  -16.9596
            15  C8y C    18.9006  -16.9588
            16  O2a O    19.5930  -18.1564
            17  C1a C    18.9068  -19.3463
            18  S4a S    15.4000  -15.7512
            19  O3c O    14.6988  -14.5382
            20  C1a C    14.7012  -16.9631
            21  X   Cl   28.4200  -15.7500
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     5   7 2
            10    8   9 2
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   13  18 1
            21   18  19 2
            22   18  20 1
///
ENTRY       D04629                      Drug
NAME        Isomerol (USAN)
FORMULA     C6H2HgO(R1)(R2)
EFFICACY    Antiseptic
COMMENT     CAS: 72526-12-6 (R1=-CH3, R2=-H)
            CAS: 72526-13-7 (R1=-H, R2=-CH3)
DBLINKS     CAS: 72526-12-6 72526-13-7
            PubChem: 47206472
            NIKKAJI: J11.245C J11.246A
ATOM        10
            1   C8y C    14.0700  -17.0100
            2   C8x C    14.0700  -18.4100
            3   C8y C    15.2824  -19.1100
            4   C8y C    16.4949  -18.4100
            5   C8y C    16.4949  -17.0100
            6   C8x C    15.2824  -16.3100
            7   Z   Hg   17.8949  -18.4100
            8   O2x O    17.8949  -17.0100
            9   Z   R#   12.8576  -16.3100
            10  Z   R#   15.2824  -20.5098
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     5   8 1
            10    1   9 1
            11    3  10 1
///
ENTRY       D04630                      Drug
NAME        Isomolpan hydrochloride (USAN)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
EFFICACY    Antipsychotic
COMMENT     dopamine autoreceptor agonist
DBLINKS     CAS: 121096-86-4
            PubChem: 47206473
            LigandBox: D04630
ATOM        19
            1   C8y C    35.4291  -26.0524
            2   C8x C    35.4291  -27.4534
            3   C8x C    36.6424  -28.1538
            4   C8y C    37.8557  -27.4534
            5   C8y C    37.8557  -26.0524
            6   C8x C    36.6424  -25.3520
            7   O2x O    39.0689  -28.1538
            8   C1x C    40.2821  -27.4534
            9   C1y C    40.2821  -26.0524
            10  C1y C    39.0689  -25.3520
            11  N1y N    41.4954  -25.3520
            12  C1x C    41.4954  -23.9510
            13  C1x C    40.2821  -23.2506
            14  C1x C    39.0689  -23.9510
            15  C1b C    42.7293  -26.0646
            16  C1b C    43.9363  -25.3680
            17  C1a C    45.1189  -26.0509
            18  O1a O    34.2045  -25.3454
            19  X   Cl   49.0703  -26.1101
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20    1  18 1
///
ENTRY       D04631                      Drug
NAME        Isomylamine hydrochloride (USAN)
FORMULA     C18H35NO2. HCl
EXACT_MASS  333.2435
MOL_WEIGHT  333.9369
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 24357-98-0
            PubChem: 47206474
            LigandBox: D04631
            NIKKAJI: J244.472K
ATOM        22
            1   C1x C    13.3000  -16.5200
            2   C1x C    13.3000  -17.9200
            3   C1z C    14.5124  -18.6200
            4   C1x C    15.7249  -17.9200
            5   C1x C    15.7249  -16.5200
            6   C1x C    14.5124  -15.8200
            7   C1b C    13.3000  -19.3200
            8   C7a C    15.7249  -19.3200
            9   O7a O    16.9560  -18.6090
            10  O6a O    15.7250  -20.7198
            11  C1b C    18.1612  -19.3047
            12  C1b C    19.3435  -18.6219
            13  N1c N    20.5375  -19.3112
            14  C1b C    21.7254  -18.6252
            15  C1b C    20.5377  -20.7197
            16  C1a C    21.7294  -21.4078
            17  C1a C    22.9165  -19.3129
            18  C1b C    12.0876  -18.6200
            19  C1c C    10.8921  -19.3104
            20  C1a C     9.7047  -18.6249
            21  C1a C    10.8920  -20.7197
            22  X   Cl   27.2300  -20.2300
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   14  17 1
            18    7  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
///
ENTRY       D04632                      Drug
NAME        Isopropyl palmitate (NF)
FORMULA     C19H38O2
EXACT_MASS  298.2872
MOL_WEIGHT  298.5038
EFFICACY    Pharmaceutic aid (vehicle, oleaginous)
DBLINKS     CAS: 142-91-6
            PubChem: 47206475
            ChEBI: 84262
            LigandBox: D04632
            NIKKAJI: J11.002G
ATOM        21
            1   O6a O    17.0560  -15.6790
            2   C7a C    17.0560  -17.0789
            3   O7a O    15.8436  -17.7789
            4   C1c C    14.6306  -17.0785
            5   C1a C    13.4174  -17.7791
            6   C1a C    14.6306  -15.6790
            7   C1b C    18.2684  -17.7789
            8   C1b C    19.4807  -17.0789
            9   C1b C    20.6931  -17.7789
            10  C1b C    21.9054  -17.0789
            11  C1b C    23.1177  -17.7789
            12  C1b C    24.3301  -17.0789
            13  C1b C    25.5424  -17.7789
            14  C1b C    26.7549  -17.0789
            15  C1b C    27.9672  -17.7789
            16  C1b C    29.1795  -17.0789
            17  C1b C    30.3919  -17.7789
            18  C1b C    31.6043  -17.0789
            19  C1b C    32.8165  -17.7789
            20  C1b C    34.0386  -17.0734
            21  C1a C    35.2398  -17.7671
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       D04633                      Drug
NAME        Isostearyl alcohol (USAN);
            Witcohol 66 (TN)
FORMULA     C18H38O
EXACT_MASS  270.2923
MOL_WEIGHT  270.4937
EFFICACY    Pharmaceutic aid (emollient, solvent)
DBLINKS     CAS: 27458-93-1
            PubChem: 47206476
            LigandBox: D04633
            NIKKAJI: J263.440F
ATOM        19
            1   C1c C    25.0306  -12.5228
            2   C1a C    23.8380  -13.2113
            3   C1b C    26.2232  -13.2113
            4   C1b C    27.4156  -12.5228
            5   C1b C    28.8148  -13.2113
            6   C1a C    25.0307  -11.1303
            7   O1a O    29.9866  -12.4267
            8   C1b C    26.2232  -13.2113
            9   C1b C    27.4156  -12.5228
            10  C1b C    26.2232  -13.2113
            11  C1b C    27.4156  -12.5228
            12  C1b C    26.2232  -13.2113
            13  C1b C    27.4156  -12.5228
            14  C1b C    26.2232  -13.2113
            15  C1b C    27.4156  -12.5228
            16  C1b C    26.2232  -13.2113
            17  C1b C    27.4156  -12.5228
            18  C1b C    26.2232  -13.2113
            19  C1b C    27.4156  -12.5228
BOND        18
            1     1   2 1
            2     1   6 1
            3     5   7 1
            4     1   3 1
            5     3   4 1
            6     4   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19   5 1
BRACKET     1    26.0400  -14.0700   26.0400  -12.1100
            1    27.4400  -12.1100   27.4400  -14.0700
            1  7
  ORIGINAL  1    3   4
  REPEAT    1    8   9  10  11  12  13  14  15  16  17  18  19
///
ENTRY       D04634                      Drug
NAME        Isosulfan blue (USAN);
            Lymphazurin (TN)
FORMULA     C27H31N2O6S2. Na
EXACT_MASS  566.1521
MOL_WEIGHT  566.6646
REMARK      Product: D04634<US>
EFFICACY    Diagnostic aid (lymphangiography)
DBLINKS     CAS: 68238-36-8
            PubChem: 47206477
            LigandBox: D04634
            NIKKAJI: J18.919G
ATOM        38
            1   C2x C    30.7136  -14.4013
            2   C2x C    30.7136  -15.7772
            3   C2y C    31.9051  -16.4652
            4   C2x C    33.0968  -15.7772
            5   C2x C    33.0968  -14.4013
            6   C2y C    31.9051  -13.7134
            7   N2b N    31.9051  -12.3376 #+
            8   C2c C    31.9051  -17.8409
            9   C8y C    30.6971  -18.5386
            10  C8y C    33.6269  -18.7174
            11  C8x C    29.5138  -17.8554
            12  C8x C    28.3222  -18.5434
            13  C8y C    28.3223  -19.9193
            14  C8x C    29.5055  -20.6025
            15  C8x C    30.6971  -19.9145
            16  C8x C    33.6270  -20.1026
            17  C8y C    34.8186  -20.7905
            18  C8x C    36.0102  -20.1024
            19  C8x C    36.0101  -18.7172
            20  C8y C    34.8184  -18.0293
            21  C1b C    30.6971  -11.6400
            22  C1b C    33.0801  -11.6591
            23  N1c N    27.1247  -20.6109
            24  C1b C    25.9340  -19.9236
            25  C1b C    27.1250  -21.9688
            26  C1a C    25.9420  -22.6522
            27  C1a C    24.7750  -20.5929
            28  S4a S    34.8185  -16.6632
            29  S4a S    34.8187  -22.1667
            30  O1d O    34.8185  -15.2873 #-
            31  O1d O    36.2136  -16.6633
            32  O1d O    33.4618  -16.6632
            33  O1d O    34.8187  -23.5426 #-
            34  O1d O    36.2136  -22.1666
            35  O1d O    33.4618  -22.1667
            36  C1a C    29.5179  -12.3205
            37  C1a C    34.3285  -12.3795
            38  Z   Na   32.3818  -23.5207 #+
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   10  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   10  20 1
            23    7  21 1
            24    7  22 1
            25   13  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 1
            29   24  27 1
            30   20  28 1
            31   17  29 1
            32   28  30 1
            33   28  31 2
            34   28  32 2
            35   29  33 1
            36   29  34 2
            37   29  35 2
            38   21  36 1
            39   22  37 1
///
ENTRY       D04635                      Drug
NAME        Isotiquimide (USAN/INN)
FORMULA     C11H14N2S
EXACT_MASS  206.0878
MOL_WEIGHT  206.3073
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 56717-18-1
            PubChem: 47206478
            LigandBox: D04635
ATOM        14
            1   C8x C    14.9800  -18.9000
            2   C8x C    14.9800  -17.5000
            3   C8y C    16.1700  -16.8000
            4   C8y C    17.4300  -17.5000
            5   C8y C    17.4300  -18.9000
            6   N5x N    16.1700  -19.6000
            7   C1x C    18.6200  -16.8000
            8   C1x C    19.8100  -17.5000
            9   C1x C    19.8100  -18.9000
            10  C1y C    18.6200  -19.6000
            11  C1a C    16.1700  -15.4000
            12  C2c C    18.6200  -21.0000
            13  N1a N    17.4076  -21.7000
            14  S0  S    19.8324  -21.7000
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 1
            13   10  12 1
            14   12  13 1
            15   12  14 2
///
ENTRY       D04636                      Drug
NAME        Isotretinoin anisatil (USAN)
FORMULA     C29H36O4
EXACT_MASS  448.2614
MOL_WEIGHT  448.5937
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      ATC code: D10AD04 D10BA01
            Chemical structure group: DG00434
            Product (DG00434): D00348<US>
EFFICACY    Anti-acne, Keratolytic, Retinoic acid receptor (RAR) agonist
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
DBLINKS     CAS: 127471-94-7
            PubChem: 47206479
            LigandBox: D04636
ATOM        33
            1   C2y C    14.9800  -20.4400
            2   C1z C    13.7900  -19.7400
            3   C2y C    14.9800  -21.8400
            4   C2b C    16.1700  -19.7400
            5   C1x C    12.6000  -20.4400
            6   C1a C    14.8400  -18.9000
            7   C1a C    12.5300  -18.8300
            8   C1x C    13.7900  -22.5400
            9   C1a C    16.1700  -22.5400
            10  C2b C    17.3600  -20.4400
            11  C1x C    12.6000  -21.8400
            12  C2c C    18.5500  -19.7400
            13  C2b C    19.8100  -20.4400
            14  C1a C    18.5500  -18.3400
            15  C2b C    21.0000  -19.7400
            16  C2b C    22.2600  -20.4400
            17  C2c C    23.4500  -19.7400
            18  C1a C    23.4500  -18.3400
            19  C2b C    24.6400  -20.4400
            20  C7a C    24.6400  -21.8400
            21  O6a O    23.4500  -22.5400
            22  O7a O    25.8300  -22.5400
            23  C1b C    27.0200  -21.8400
            24  C5a C    28.2100  -22.5400
            25  C8y C    29.4000  -21.8400
            26  O5a O    28.2100  -23.9400
            27  C8x C    29.4000  -20.4400
            28  C8x C    30.5900  -19.7400
            29  C8y C    31.8500  -20.4400
            30  C8x C    31.8500  -21.8400
            31  C8x C    30.6600  -22.5400
            32  O2a O    33.0400  -19.7400
            33  C1a C    34.3000  -20.4400
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18    8  11 1
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 2
            27   25  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   25  31 1
            33   29  32 1
            34   32  33 1
///
ENTRY       D04637                      Drug
NAME        Isovaleramide (USAN)
FORMULA     C5H11NO
EXACT_MASS  101.0841
MOL_WEIGHT  101.1469
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
EFFICACY    Analgesic, Antianxiety, Anticonvulsant, Antispastic, Antimigraine
INTERACTION  
DBLINKS     CAS: 541-46-8
            PubChem: 47206480
            LigandBox: D04637
            NIKKAJI: J6.394K
ATOM        7
            1   C1a C    16.4500  -12.9500
            2   C1c C    17.6624  -12.2500
            3   C1b C    18.8749  -12.9500
            4   C5a C    20.0873  -12.2500
            5   N1a N    21.2997  -12.9500
            6   C1a C    17.6624  -10.8502
            7   O5a O    20.0873  -10.8500
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     4   7 2
///
ENTRY       D04638                      Drug
NAME        Isoxepac (USAN/INN);
            Artil (TN)
FORMULA     C16H12O4
EXACT_MASS  268.0736
MOL_WEIGHT  268.2641
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 55453-87-7
            PubChem: 47206481
            LigandBox: D04638
            NIKKAJI: J11.446D
ATOM        20
            1   C8y C    21.7623  -15.7146
            2   C5x C    23.0270  -15.1236
            3   C8y C    24.2855  -15.7382
            4   C8y C    24.5858  -17.0956
            5   C8y C    21.4411  -17.0864
            6   O2x O    23.7117  -18.1924
            7   C1x C    22.3103  -18.1844
            8   O5x O    23.0390  -13.7200
            9   C8x C    25.9208  -17.5171
            10  C8x C    26.9534  -16.5718
            11  C8y C    26.6531  -15.2144
            12  C8x C    25.3181  -14.7928
            13  C8x C    20.7414  -14.7566
            14  C8x C    19.4013  -15.1617
            15  C8x C    19.0801  -16.5336
            16  C8x C    20.1010  -17.4916
            17  C1b C    27.7071  -14.2496
            18  C6a C    29.0624  -14.6773
            19  O6a O    30.0769  -13.7484
            20  O6a O    29.3694  -16.0631
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     2   8 2
            9     4   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    3  12 2
            14    1  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    5  16 2
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
///
ENTRY       D04639                      Drug
NAME        Isoxicam (USAN/INN);
            Maxicam (TN)
FORMULA     C14H13N3O5S
EXACT_MASS  335.0576
MOL_WEIGHT  335.3351
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
EFFICACY    Anti-inflammatory
COMMENT     Oxicams
INTERACTION  
DBLINKS     CAS: 34552-84-6
            PubChem: 47206482
            ChEBI: 76163
            PDB-CCD: ICD
            LigandBox: D04639
            NIKKAJI: J19.470K
ATOM        23
            1   C8x C    26.7403  -17.5499
            2   C8x C    26.7403  -18.9593
            3   C8x C    27.9609  -19.6640
            4   C8y C    29.1816  -18.9593
            5   C8y C    29.1816  -17.5499
            6   C8x C    27.9609  -16.8451
            7   S2x S    30.4021  -19.6640
            8   N4y N    31.6227  -18.9593
            9   C8y C    31.6227  -17.5499
            10  C8y C    30.4021  -16.8451
            11  O3c O    29.1816  -20.3687
            12  O3c O    31.6227  -20.3687
            13  O1a O    30.4021  -15.4357
            14  C1a C    32.8284  -19.6555
            15  C5a C    32.8284  -16.8537
            16  N1b N    34.0247  -17.5443
            17  O5a O    32.8285  -15.4360
            18  C8y C    35.2235  -16.8521
            19  N5x N    36.5356  -17.2799
            20  O2x O    37.3498  -16.1627
            21  C8y C    36.5390  -15.0432
            22  C8x C    35.2237  -15.4684
            23  C1a C    36.9717  -13.7182
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 2
            13    7  12 2
            14   10  13 1
            15    8  14 1
            16    9  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   18  22 1
            25   21  23 1
///
ENTRY       D04640                      Drug
NAME        Ispinesib mesylate (USAN)
FORMULA     C30H33ClN4O2. CH4SO3
EXACT_MASS  612.2173
MOL_WEIGHT  613.1673
EFFICACY    Antineoplastic, Kinesin inhibitor
TARGET      KIF11 [HSA:3832] [KO:K10398]
DBLINKS     CAS: 514820-03-2
            PubChem: 47206483
            LigandBox: D04640
ATOM        42
            1   C8y C     2.9400   -8.6100
            2   C8x C     2.9400   -7.2100
            3   C8x C     4.1300   -6.5100
            4   C8y C     5.3900   -7.2100
            5   C8y C     5.3900   -8.6100
            6   C8x C     4.1300   -9.3100
            7   C8y C     6.5800   -6.5100
            8   N4y N     7.7700   -7.2100
            9   C8y C     7.7700   -8.6100
            10  N5x N     6.5800   -9.3100
            11  X   Cl    1.7247   -9.3051
            12  O5x O     6.5800   -5.1100
            13  C1b C     8.9853   -6.5149
            14  C8y C     8.9911   -5.1103
            15  C8x C    10.2529   -4.4285
            16  C8x C    10.1885   -3.0285
            17  C8x C     8.9788   -2.3237
            18  C8x C     7.7870   -3.0056
            19  C8x C     7.7815   -4.4056
            20  C1c C     8.9853   -9.3051
            21  N1c N    10.1737   -8.6123
            22  C1c C     8.9911  -10.8497
            23  C1a C    10.1829  -11.5315
            24  C1a C     7.7584  -11.5684
            25  C5a C    11.3701   -9.2965
            26  C1b C    10.1680   -7.2101
            27  C1b C    11.3682   -6.5200
            28  O5a O    11.3062  -10.7095
            29  C8y C    12.5679   -8.6374
            30  C1b C    11.3709   -5.1103
            31  N1a N    12.5614   -4.4258
            32  C8x C    13.7764   -9.3691
            33  C8x C    15.0731   -8.6944
            34  C8y C    15.0322   -7.2947
            35  C8x C    13.8237   -6.5631
            36  C8x C    12.5970   -7.2377
            37  C1a C    16.2788   -6.6092
            38  O1d O    20.2468   -8.7885
            39  S4a S    20.2468  -10.1861
            40  C1a C    18.8494  -10.1861
            41  O1d O    21.6444  -10.1861
            42  O1d O    20.2468  -11.5835
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    9  20 1
            23   20  21 1
            24   20  22 1 #Down
            25   22  23 1
            26   22  24 1
            27   21  25 1
            28   21  26 1
            29   26  27 1
            30   25  28 2
            31   25  29 1
            32   27  30 1
            33   30  31 1
            34   29  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   29  36 1
            40   34  37 1
            41   38  39 2
            42   39  40 1
            43   39  41 1
            44   39  42 2
///
ENTRY       D04641                      Drug
NAME        Istradefylline (JAN/USAN/INN);
            Nourianz (TN);
            Nouriast (TN)
FORMULA     C20H24N4O4
EXACT_MASS  384.1798
MOL_WEIGHT  384.429
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
              DG01613  Xantine-type antiparkinsonian agent
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG01915  CYP3A5 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 1169
            ATC code: N04CX01
            Product: D04641<JP/US>
EFFICACY    Antiparkinsonian, Adenosine A2A receptor antagonist
  DISEASE   Parkinson's disease [DS:H00057]
COMMENT     Treatment of the symptoms of Parkinson's disease
TARGET      ADORA2A [HSA:135] [KO:K04266]
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 155270-99-8
            PubChem: 47206484
            LigandBox: D04641
ATOM        28
            1   N4y N    14.8400  -16.6600
            2   C8y C    14.8400  -18.0600
            3   N4y N    13.6500  -18.7600
            4   C8y C    12.3900  -18.0600
            5   C8y C    12.3900  -16.6600
            6   C8y C    13.6500  -15.9600
            7   O5x O    13.6500  -14.5600
            8   N4y N    11.0585  -16.2274
            9   C8y C    10.2356  -17.3600
            10  N5x N    11.0585  -18.4926
            11  C1a C    10.6297  -14.9078
            12  O5x O    16.0553  -18.7551
            13  C1b C    13.6672  -20.1599
            14  C1a C    14.8751  -20.8376
            15  C1b C    16.0553  -15.9649
            16  C1a C    17.2437  -16.6577
            17  C2b C     8.8200  -17.3600
            18  C2b C     8.1200  -16.1476
            19  C8y C     6.7202  -16.1476
            20  C8x C     6.0297  -14.9520
            21  C8x C     4.6297  -14.9522
            22  C8y C     3.9299  -16.1647
            23  C8y C     4.6203  -17.3602
            24  C8x C     6.0203  -17.3601
            25  O2a O     2.5200  -16.1648
            26  O2a O     3.9205  -18.5727
            27  C1a C     2.5202  -18.5729
            28  C1a C     1.8179  -17.3812
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     5   8 1
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12    8  11 1
            13    2  12 2
            14    3  13 1
            15   13  14 1
            16    1  15 1
            17   15  16 1
            18    9  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   23  26 1
            29   26  27 1
            30   25  28 1
///
ENTRY       D04642                      Drug
NAME        Itasetron (USAN/INN)
FORMULA     C16H20N4O2
EXACT_MASS  300.1586
MOL_WEIGHT  300.3556
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
REMARK      Chemical structure group: DG01240
EFFICACY    Antianxiety, Antidepressant, Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 123258-84-4
            PubChem: 47206485
            LigandBox: D04642
            NIKKAJI: J336.600F
ATOM        22
            1   C1x C    13.4638  -15.1008
            2   C1x C    13.7919  -13.9291
            3   C1y C    14.6355  -14.8196
            4   C1y C    14.9636  -13.6479
            5   N1y N    13.6982  -12.3356
            6   C1x C    16.5102  -14.8196
            7   C1x C    16.2290  -13.6479
            8   C1y C    17.5413  -15.3820
            9   N1b N    18.6193  -16.2725
            10  C5a C    19.8379  -16.2725
            11  N4y N    20.4472  -15.1945
            12  O5a O    20.4472  -17.3973
            13  C8y C    21.6658  -15.1945
            14  C1a C    12.9491  -11.1514
            15  C8y C    22.0424  -14.0355
            16  N4x N    21.0565  -13.3193
            17  C8y C    20.0706  -14.0355
            18  O5x O    18.7669  -13.6125
            19  C8x C    22.6026  -16.2349
            20  C8x C    23.9720  -15.9438
            21  C8x C    24.3486  -14.7849
            22  C8x C    23.4118  -13.7445
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13    4   5 1
            14    7   8 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   17  18 2
            21   13  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   15  22 2
///
ENTRY       D04643                      Drug
NAME        Itazigrel (USAN/INN)
FORMULA     C18H14F3NO2S
EXACT_MASS  365.0697
MOL_WEIGHT  365.3695
EFFICACY    Platelet aggregation inhibitor
DBLINKS     CAS: 70529-35-0
            PubChem: 47206486
            LigandBox: D04643
            NIKKAJI: J33.116C
ATOM        25
            1   C8y C    32.5460  -16.5088
            2   C8y C    32.5396  -17.9031
            3   N5x N    33.8637  -18.3400
            4   C8y C    34.6884  -17.2158
            5   S2x S    33.8741  -16.0841
            6   C1d C    36.0988  -17.2222
            7   X   F    37.4821  -17.2286
            8   X   F    36.1048  -15.8358
            9   X   F    36.0925  -18.6445
            10  C8y C    31.3368  -15.8032
            11  C8x C    30.1212  -16.4976
            12  C8x C    30.1148  -17.8920
            13  C8y C    31.3240  -18.5975
            14  C8x C    31.3433  -14.4032
            15  C8x C    30.1341  -13.6976
            16  C8y C    28.9184  -14.3920
            17  C8x C    28.9120  -15.7920
            18  C8x C    28.8991  -18.5864
            19  C8y C    28.8927  -19.9863
            20  C8x C    30.1019  -20.6919
            21  C8x C    31.3175  -19.9975
            22  O2a O    27.7153  -13.6902
            23  C1a C    26.4906  -14.3897
            24  O2a O    27.6760  -20.6813
            25  C1a C    26.4337  -19.9568
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 1
            9     6   9 1
            10    1  10 1
            11   10  11 1
            12   12  13 1
            13    2  13 1
            14   10  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 2
            19   12  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   13  21 2
            24   16  22 1
            25   22  23 1
            26   19  24 1
            27   24  25 1
///
ENTRY       D04644                      Drug
NAME        Iturelix (USAN/INN)
FORMULA     C82H108ClN17O14
EXACT_MASS  1589.795
MOL_WEIGHT  1591.2934
EFFICACY    Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
            Reversible inhibition of gonadotropin secretion and subsequent suppression of ovarian and testicular steroid secretion
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 112568-12-4
            PubChem: 47206487
            NIKKAJI: J248.045J
///
ENTRY       D04645                      Drug
NAME        Ixabepilone (JAN/USAN/INN);
            Ixempra (TN)
FORMULA     C27H42N2O5S
EXACT_MASS  506.2814
MOL_WEIGHT  506.6978
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01DC04
            Product: D04645<US>
EFFICACY    Antineoplastic, Antimitotic
  DISEASE   Breast cancer [DS:H00031]
COMMENT     Epothilone B [CPD:C12154] derivative
            Depolymerization inhibitor
            epothilone
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 219989-84-1
            PubChem: 47206488
            ChEBI: 63605
            PDB-CCD: GZX
            LigandBox: D04645
ATOM        35
            1   C1y C    25.4627  -17.4415
            2   C1y C    25.4627  -18.8490
            3   C5x C    26.6816  -19.5527
            4   C1z C    27.9005  -18.8490
            5   C1y C    26.6816  -16.7377
            6   C1y C    29.1194  -19.5527
            7   C1x C    30.3383  -18.8490
            8   C5x C    31.5573  -19.5527
            9   N1x N    32.7761  -18.8490
            10  C1y C    32.7761  -17.4415
            11  C1x C    31.5573  -16.7377
            12  C1x C    29.1194  -15.3303
            13  C1x C    27.9005  -14.6265
            14  C1x C    26.6816  -15.3303
            15  C1y C    31.5573  -15.3303
            16  C1z C    30.3383  -14.6265
            17  C1a C    24.2438  -19.5527
            18  O1a O    29.1194  -20.9602
            19  O5x O    26.6816  -20.9600
            20  O5x O    31.5573  -20.9599
            21  O1a O    24.2438  -16.7377
            22  O2x O    31.5573  -13.9228
            23  C1a C    29.5953  -13.4190
            24  C2c C    33.9991  -16.7354
            25  C1a C    29.1194  -18.1452
            26  C1a C    26.6816  -18.4267
            27  C2b C    35.2030  -17.4306
            28  C1a C    33.9991  -15.3305
            29  C8y C    36.3957  -16.7421
            30  N5x N    37.7093  -17.1781
            31  C8y C    38.5292  -16.0645
            32  S2x S    37.7235  -14.9407
            33  C8x C    36.4056  -15.3597
            34  C1a C    25.6864  -15.7426
            35  C1a C    39.8994  -16.0025
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   12  13 1
            12   13  14 1
            13    5  14 1
            14   11  15 1
            15   15  16 1
            16   16  12 1
            17    2  17 1 #Down
            18    6  18 1 #Down
            19    3  19 2
            20    8  20 2
            21    1  21 1 #Up
            22   16  22 1
            23   15  22 1
            24   16  23 1 #Down
            25   10  24 1 #Up
            26    4  25 1
            27    4  26 1
            28   24  27 2
            29   24  28 1
            30   27  29 1
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 1
            35   29  33 2
            36    5  34 1 #Down
            37   31  35 1
///
ENTRY       D04646                      Drug
NAME        Izonsteride (USAN/INN)
FORMULA     C24H26N2OS2
EXACT_MASS  422.1487
MOL_WEIGHT  422.606
EFFICACY    Antineoplastic, 5alpha-Reductase inhibitor
COMMENT     Treatment of prostate cancer
            Human type I and II isoforms of 5alpha-reductase inhibitor
TARGET      SRD5A1 [HSA:6715] [KO:K12343]
            SRD5A2 [HSA:6716] [KO:K12344]
DBLINKS     CAS: 176975-26-1
            PubChem: 47206489
            ChEBI: 177393
            LigandBox: D04646
ATOM        29
            1   C1x C    24.2900  -34.4400
            2   C5x C    24.2900  -35.8400
            3   N1y N    25.5024  -36.5400
            4   C1y C    26.7149  -35.8400
            5   C1z C    26.7149  -34.4400
            6   C1x C    25.5024  -33.7400
            7   C1x C    27.9273  -36.5400
            8   C1x C    29.1397  -35.8400
            9   C8y C    29.1397  -34.4400
            10  C8y C    27.9273  -33.7400
            11  C8x C    30.3522  -33.7400
            12  C8y C    30.3522  -32.3400
            13  C8x C    29.1397  -31.6400
            14  C8x C    27.9273  -32.3400
            15  S2a S    31.5853  -31.6278
            16  C8y C    32.7915  -32.3240
            17  N5x N    32.9396  -33.7284
            18  C8y C    34.3210  -34.0216
            19  C8y C    35.0267  -32.7984
            20  S2x S    34.0815  -31.7492
            21  C8y C    35.0214  -35.2338
            22  C8x C    36.4214  -35.2334
            23  C8x C    37.1271  -34.0102
            24  C8x C    36.4267  -32.7980
            25  C1a C    26.7149  -33.0400
            26  O5x O    23.0776  -36.5400
            27  C1b C    34.3267  -36.4375
            28  C1a C    35.0341  -37.6621
            29  C1a C    25.5024  -37.9400
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   18  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   19  24 2
            29    5  25 1 #Up
            30    2  26 2
            31   21  27 1
            32   27  28 1
            33    3  29 1
///
ENTRY       D04647                      Drug
NAME        Juniper tar (USP)
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 8013-10-3
            PubChem: 47206490
///
ENTRY       D04648                      Drug
NAME        Kalafungin (USAN)
FORMULA     C16H12O6
EXACT_MASS  300.0634
MOL_WEIGHT  300.2629
EFFICACY    Antifungal
DBLINKS     CAS: 11048-15-0
            PubChem: 47206491
            LigandBox: D04648
            NIKKAJI: J10.449C
ATOM        22
            1   C8y C    23.0875  -16.4809
            2   C8y C    23.0800  -17.8847
            3   C5x C    24.3000  -15.7969
            4   C8y C    21.8786  -15.7776
            5   C5x C    24.2891  -18.5980
            6   C8x C    21.8622  -18.5844
            7   C2y C    25.5021  -16.4963
            8   O5x O    24.2993  -14.3792
            9   C8x C    20.6608  -16.4674
            10  O1a O    21.8763  -14.3590
            11  C2y C    25.4933  -17.8904
            12  C8x C    20.6533  -17.8715
            13  C1y C    26.7142  -15.8158
            14  C1y C    26.6908  -18.5914
            15  O2x O    27.9056  -16.5182
            16  C1a C    26.7135  -14.3981
            17  C1y C    27.8993  -17.9045
            18  O5x O    24.2877  -20.0005
            19  O7x O    26.9707  -19.9530
            20  C7x C    28.3521  -20.1076
            21  C1x C    28.9260  -18.8416
            22  O6a O    29.0359  -21.3105
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17    7  11 2
            18    9  12 1
            19   15  17 1
            20    5  18 2
            21   14  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   20  22 2
///
ENTRY       D04649                      Drug
NAME        Ketazocine (USAN/INN);
            Ketocyclazocine
FORMULA     C18H23NO2
EXACT_MASS  285.1729
MOL_WEIGHT  285.3807
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic
TARGET      OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 36292-69-0
            PubChem: 47206492
            LigandBox: D04649
            NIKKAJI: J17.655I
ATOM        21
            1   C1z C    24.9200  -28.0000
            2   C8y C    24.9200  -26.6700
            3   C1y C    26.1800  -28.7000
            4   C1a C    23.8000  -28.6300
            5   C1x C    26.1800  -27.3700
            6   C8x C    23.8000  -26.0400
            7   C8y C    26.1800  -26.0400
            8   C1y C    27.3000  -28.0000
            9   C1x C    28.4200  -27.3700
            10  C8y C    23.8000  -24.7100
            11  C5x C    27.3000  -26.7400
            12  C8x C    26.1800  -24.7100
            13  N1y N    28.4200  -28.7000
            14  C8x C    24.9900  -24.0100
            15  O1a O    22.6800  -24.0100
            16  O5x O    28.5245  -26.0613
            17  C1a C    26.2160  -30.0995
            18  C1b C    29.6324  -28.0000
            19  C1y C    30.8449  -28.7000
            20  C1x C    32.2449  -28.7000
            21  C1x C    31.5449  -29.9124
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1 #Up
            13   10  14 2
            14   10  15 1
            15    8  11 1
            16    9  13 1
            17   12  14 1
            18   11  16 2
            19    3  17 1 #Down
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  19 1
///
ENTRY       D04650                      Drug
NAME        Ketazolam (USAN/INN)
FORMULA     C20H17ClN2O3
EXACT_MASS  368.0928
MOL_WEIGHT  368.8136
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA10
EFFICACY    Minor tranquilizer
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 27223-35-4
            PubChem: 47206493
            LigandBox: D04650
            NIKKAJI: J10.725E
ATOM        26
            1   C1z C    30.0714  -20.1520
            2   C8y C    29.2412  -19.0581
            3   C8y C    29.5717  -17.7204
            4   N1y N    30.8149  -17.1505
            5   N1y N    31.4573  -20.1768
            6   C5x C    32.0507  -17.7640
            7   C1x C    32.3332  -19.1134
            8   C8x C    28.5787  -16.7657
            9   C8x C    27.2557  -17.1484
            10  C8y C    26.9253  -18.4860
            11  C8x C    27.9182  -19.4403
            12  O5x O    33.0801  -16.8428
            13  X   Cl   25.5798  -18.8748
            14  C8y C    28.3931  -20.8543
            15  C8x C    28.3931  -22.2345
            16  C8x C    27.1978  -20.1641
            17  C8x C    26.0025  -20.8543
            18  C8x C    26.0025  -22.2345
            19  C8x C    27.1978  -22.9247
            20  C1a C    30.8149  -15.7525
            21  O2x O    29.3723  -21.3628
            22  C2y C    30.0714  -22.5735
            23  C2x C    31.4694  -22.5735
            24  C5x C    32.1684  -21.3628
            25  O5x O    33.5763  -21.3514
            26  C1a C    29.3668  -23.7935
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22    4  20 1
            23    1  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24   5 1
            28   24  25 2
            29   22  26 1
///
ENTRY       D04651                      Drug
NAME        Kethoxal (USAN/INN)
FORMULA     C6H12O4
EXACT_MASS  148.0736
MOL_WEIGHT  148.1571
EFFICACY    Antiviral
DBLINKS     CAS: 27762-78-3
            PubChem: 47206494
            ChEBI: 59052
            LigandBox: D04651
            NIKKAJI: J10.409D
ATOM        10
            1   O1a O    13.1600  -13.7900
            2   C1c C    14.3724  -14.4900
            3   C5a C    15.5849  -13.7900
            4   C1c C    16.7973  -14.4900
            5   O2a O    18.0097  -13.7900
            6   C1b C    19.2222  -14.4900
            7   C1a C    20.4346  -13.7900
            8   O1a O    14.3724  -15.8898
            9   O5a O    15.5849  -12.3902
            10  C1a C    16.7973  -15.8900
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     3   9 2
            9     4  10 1
///
ENTRY       D04652                      Drug
NAME        Ketipramine fumarate (USAN)
FORMULA     C19H22N2O. C4H4O4
EXACT_MASS  410.1842
MOL_WEIGHT  410.4629
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 17243-32-2
            PubChem: 47206495
            LigandBox: D04652
            NIKKAJI: J243.855K
ATOM        30
            1   C2b C    36.8900  -18.0600
            2   C2b C    38.0800  -17.3600
            3   C6a C    35.7000  -17.3600
            4   C6a C    39.4100  -18.0600
            5   O6a O    34.4400  -18.0600
            6   O6a O    35.7000  -15.9600
            7   O6a O    40.6000  -17.3600
            8   O6a O    39.4100  -19.4600
            9   C5x C    26.8100  -19.7400
            10  C8y C    25.9700  -18.6900
            11  C8y C    26.3200  -17.2900
            12  N1y N    27.5800  -16.7300
            13  C1x C    28.2100  -19.7400
            14  C8y C    28.8400  -17.3600
            15  C8y C    29.1200  -18.6900
            16  C8x C    25.2700  -16.3100
            17  C8x C    23.9400  -16.7300
            18  C8x C    23.5900  -18.0600
            19  C8x C    24.6400  -19.0400
            20  C8x C    30.4500  -19.1800
            21  C8x C    31.5000  -18.2000
            22  C8x C    31.2200  -16.8700
            23  C8x C    29.8900  -16.3800
            24  O5x O    26.1800  -21.0000
            25  C1b C    27.5800  -15.3300
            26  C1b C    28.8400  -14.6300
            27  C1b C    29.9600  -15.3300
            28  N1c N    31.2200  -14.7000
            29  C1a C    32.4800  -15.4000
            30  C1a C    31.2200  -13.3000
BOND        31
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   14  23 2
            25    9  24 2
            26   12  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 1
///
ENTRY       D04653                      Drug
NAME        Ketorfanol (USAN/INN)
FORMULA     C20H25NO2
EXACT_MASS  311.1885
MOL_WEIGHT  311.418
EFFICACY    Analgesic
DBLINKS     CAS: 79798-39-3
            PubChem: 47206496
            LigandBox: D04653
ATOM        23
            1   C1z C    39.5176  -26.2930
            2   C8y C    39.5176  -24.9650
            3   C1y C    40.6359  -26.9919
            4   C1x C    40.4262  -25.3844
            5   C1x C    38.3294  -26.9919
            6   C8y C    40.6359  -24.3360
            7   C8y C    38.3294  -24.3360
            8   C1y C    41.8240  -26.2930
            9   C1x C    40.6359  -28.3199
            10  C1x C    42.9423  -25.3844
            11  C5x C    38.3294  -28.3199
            12  C1x C    41.8240  -24.9650
            13  C8x C    40.6359  -23.0081
            14  C8x C    38.3294  -23.0081
            15  N1y N    42.9423  -26.9919
            16  C1x C    39.5176  -29.0188
            17  C8x C    39.5176  -22.3092
            18  C1b C    44.4100  -26.9919
            19  O1a O    37.0714  -25.0349
            20  O5x O    37.1413  -29.0188
            21  C1y C    45.1090  -25.8038
            22  C1x C    46.1941  -24.9225
            23  C1x C    44.9025  -24.4409
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Up
            15    9  16 1
            16   13  17 2
            17   15  18 1
            18    8  12 1
            19   10  15 1
            20   11  16 1
            21   14  17 1
            22    7  19 1
            23   11  20 2
            24   18  21 1
            25   21  22 1
            26   22  23 1
            27   23  21 1
///
ENTRY       D04655                      Drug
NAME        Krypton clathrate Kr 85 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47206498
///
ENTRY       D04656                      Drug
NAME        Krypton Kr 81m (USP);
            Krypton (81mKr);
            MPI krypton 81m gas generator (TN)
FORMULA     Kr
EXACT_MASS  80.9166
MOL_WEIGHT  83.798
REMARK      Therapeutic category: 4300
            ATC code: V09EX01
            Product: D04656<JP>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 15678-91-8
            PubChem: 47206499
ATOM        1
            1   Z   Kr   13.9300  -13.3000
BOND        0
///
ENTRY       D04657                      Drug
NAME        Lacidipine (USAN/INN);
            Motens (TN)
FORMULA     C26H33NO6
EXACT_MASS  455.2308
MOL_WEIGHT  455.5433
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
REMARK      ATC code: C08CA09
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 103890-78-4
            PubChem: 47206500
            LigandBox: D04657
            NIKKAJI: J325.878E
ATOM        33
            1   C1y C    30.7658  -15.9980
            2   C8y C    30.8182  -18.2612
            3   C2y C    29.5904  -15.3231
            4   C2y C    31.9409  -15.3290
            5   C8x C    29.6371  -18.9361
            6   C8y C    31.9935  -18.9478
            7   C2y C    29.5963  -13.9617
            8   C7a C    28.4093  -15.9923
            9   C2y C    31.9468  -13.9734
            10  C7a C    33.1104  -16.0096
            11  C8x C    29.6371  -20.2975
            12  C8x C    31.9877  -20.2975
            13  N1x N    30.7715  -13.2868
            14  C1a C    28.4209  -13.2811
            15  O7a O    27.2400  -15.3174
            16  O6a O    28.4093  -17.3594
            17  C1a C    33.1220  -13.2928
            18  O7a O    34.2914  -15.3406
            19  O6a O    33.1046  -17.3710
            20  C8x C    30.8066  -20.9782
            21  C1b C    26.0648  -15.9923
            22  C1b C    35.4667  -16.0212
            23  C1a C    24.8895  -15.3115
            24  C1a C    36.6913  -15.3163
            25  C2b C    33.2154  -18.2501
            26  C2b C    34.3974  -18.9401
            27  C7a C    35.5884  -18.2599
            28  O7a O    36.7621  -18.9450
            29  O6a O    35.5258  -16.8532
            30  C1d C    37.9573  -18.2623
            31  C1a C    39.3583  -17.4419
            32  C1a C    38.6325  -19.4451
            33  C1a C    37.2518  -17.0264
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 2
            20   15  21 1
            21   18  22 1
            22   21  23 1
            23    9  13 1
            24   12  20 1
            25   22  24 1
            26    6  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 1
            30   27  29 2
            31   28  30 1
            32   30  31 1
            33   30  32 1
            34   30  33 1
///
ENTRY       D04658                      Drug
NAME        Laidlomycin propionate potassium (USAN);
            Cattlyst (TN)
FORMULA     C40H65O13. K
EXACT_MASS  792.4062
MOL_WEIGHT  793.0346
EFFICACY    Growth stimulant (veterinary)
COMMENT     Ionophore
DBLINKS     CAS: 84799-02-0
            PubChem: 47206501
            LigandBox: D04658
ATOM        54
            1   C1x C    27.0900  -32.3400
            2   C1x C    28.5600  -32.3400
            3   C1z C    28.9800  -33.6700
            4   O2x O    27.7900  -34.5100
            5   C1z C    26.6700  -33.6700
            6   C1y C    30.3800  -33.6700
            7   C1x C    30.8700  -32.3400
            8   C1x C    32.2700  -32.3400
            9   C1z C    32.6900  -33.6700
            10  O2x O    31.5700  -34.5100
            11  C1y C    34.0900  -33.6700
            12  C1y C    34.5100  -32.3400
            13  C1x C    35.9100  -32.2700
            14  C1y C    36.3300  -33.6000
            15  O2x O    35.2100  -34.4400
            16  O2x O    25.9700  -34.8600
            17  C1y C    24.5700  -34.8600
            18  C1y C    23.8700  -33.6700
            19  C1y C    24.5700  -32.4800
            20  C1x C    25.9700  -32.4800
            21  C1a C    28.9800  -35.0000
            22  C1a C    32.6200  -35.0000
            23  C1a C    33.6700  -31.2200
            24  O1a O    23.8700  -31.2900
            25  C1a C    22.4700  -33.6700
            26  C1c C    23.8700  -36.0500
            27  C1a C    22.4700  -36.0500
            28  C1c C    24.5700  -37.2400
            29  C1c C    25.9700  -37.2400
            30  O7a O    23.8700  -38.4300
            31  C1a C    26.6700  -36.0500
            32  C6a C    26.6700  -38.4300
            33  O6a O    28.0700  -38.4300 #-
            34  C7a C    22.4700  -38.4300
            35  O6a O    21.7700  -37.2400
            36  C1b C    21.7700  -39.6200
            37  C1a C    20.3700  -39.6200
            38  O6a O    25.9700  -39.6200
            39  C1y C    37.6600  -33.6000
            40  C1y C    38.4300  -32.3400
            41  C1x C    39.8300  -32.3400
            42  C1y C    40.5300  -33.6000
            43  C1z C    39.8300  -34.7900
            44  O2x O    38.4300  -34.7900
            45  C1a C    41.5100  -32.6200
            46  C1a C    37.7300  -31.1500
            47  C1b C    41.0200  -35.4900
            48  O7a O    42.2800  -34.7900
            49  C7a C    43.5400  -35.4900
            50  C1b C    44.7300  -34.7900
            51  C1a C    45.9900  -35.4900
            52  O6a O    43.5400  -36.8900
            53  O1a O    39.8300  -36.1900
            54  Z   K    29.4700  -38.3600 #+
BOND        57
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1 #Up
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    6  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18    5  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23    5  20 1
            24    3  21 1 #Down
            25    9  22 1 #Down
            26   12  23 1 #Up
            27   19  24 1 #Up
            28   18  25 1 #Down
            29   17  26 1
            30   26  27 1 #Up
            31   26  28 1
            32   28  29 1
            33   28  30 1 #Down
            34   29  31 1 #Down
            35   29  32 1
            36   32  33 1
            37   30  34 1
            38   34  35 2
            39   34  36 1
            40   36  37 1
            41   32  38 2
            42   14  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   39  44 1
            49   42  45 1 #Up
            50   40  46 1 #Up
            51   43  47 1 #Down
            52   47  48 1
            53   48  49 1
            54   49  50 1
            55   50  51 1
            56   49  52 2
            57   43  53 1 #Up
///
ENTRY       D04659                      Drug
NAME        Lamifiban (USAN/INN)
FORMULA     C24H28N4O6
EXACT_MASS  468.2009
MOL_WEIGHT  468.5023
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
REMARK      Chemical structure group: DG01420
EFFICACY    Antithrombotic, Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 144412-49-7
            PubChem: 47206502
            ChEBI: 177737
            LigandBox: D04659
            NIKKAJI: J525.653D
ATOM        34
            1   C8y C    10.7100  -10.9900
            2   C8x C    10.7100  -12.3900
            3   C8x C    11.9224  -13.0900
            4   C8y C    13.1349  -12.3900
            5   C8x C    13.1349  -10.9900
            6   C8x C    11.9224  -10.2900
            7   C2c C     9.4976  -10.2900
            8   N1a N     8.3021  -10.9804
            9   C5a C    14.3660  -13.1010
            10  N2a N     9.4975   -8.8902
            11  N1b N    15.5712  -12.4053
            12  C1c C    16.7535  -13.0881
            13  O5a O    14.3657  -14.4899
            14  C5a C    17.9475  -12.3988
            15  C1b C    16.7535  -15.1198
            16  N1y N    19.1354  -13.0848
            17  O5a O    17.9477  -10.9903
            18  C1x C    19.1354  -14.4898
            19  C1x C    20.3478  -15.1898
            20  C1y C    21.5603  -14.4898
            21  C1x C    21.5603  -13.0848
            22  C1x C    20.3479  -12.3848
            23  O2a O    22.7726  -15.1898
            24  C1b C    23.9679  -14.4995
            25  C6a C    25.1553  -15.1850
            26  O6a O    26.3465  -14.4971
            27  O6a O    25.1555  -16.5898
            28  C8y C    15.5234  -15.8301
            29  C8x C    14.3191  -15.1348
            30  C8x C    13.1067  -15.8348
            31  C8y C    13.1067  -17.2348
            32  C8x C    14.3109  -17.9301
            33  C8x C    15.5234  -17.2301
            34  O1a O    11.8883  -17.9383
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13    9  13 2
            14   12  14 1
            15   12  15 1
            16   14  16 1
            17   14  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   15  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   31  34 1
///
ENTRY       D04660                      Drug
NAME        Lamifiban hydrochloride (USAN)
FORMULA     C24H28N4O6. HCl
EXACT_MASS  504.1776
MOL_WEIGHT  504.9633
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
REMARK      Chemical structure group: DG01420
EFFICACY    Antithrombotic, Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Fibrinogen receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 243835-65-6
            PubChem: 47206503
            LigandBox: D04660
ATOM        35
            1   C8y C    12.0773  -13.3346
            2   C8x C    12.0773  -14.7211
            3   C8x C    13.2780  -15.4144
            4   C8y C    14.4789  -14.7211
            5   C8x C    14.4789  -13.3346
            6   C8x C    13.2780  -12.6413
            7   C2c C    10.8765  -12.6413
            8   N1a N     9.6925  -13.3251
            9   C5a C    15.6982  -15.4253
            10  N2a N    10.8764  -11.2549
            11  N1b N    16.8918  -14.7363
            12  C1c C    18.0627  -15.4125
            13  O5a O    15.6979  -16.8009
            14  C5a C    19.2453  -14.7298
            15  C1b C    18.0627  -17.4247
            16  N1y N    20.4218  -15.4093
            17  O5a O    19.2455  -13.3349
            18  C1x C    20.4218  -16.8008
            19  C1x C    21.6225  -17.4941
            20  C1y C    22.8234  -16.8008
            21  C1x C    22.8234  -15.4093
            22  C1x C    21.6226  -14.7160
            23  O2a O    24.0240  -17.4941
            24  C1b C    25.2079  -16.8104
            25  C6a C    26.3839  -17.4893
            26  O6a O    27.5636  -16.8080
            27  O6a O    26.3841  -18.8806
            28  C8y C    16.8444  -18.1282
            29  C8x C    15.6517  -17.4396
            30  C8x C    14.4510  -18.1329
            31  C8y C    14.4510  -19.5194
            32  C8x C    15.6436  -20.2080
            33  C8x C    16.8444  -19.5148
            34  O1a O    13.2443  -20.2162
            35  X   Cl   22.7501  -21.0701
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13    9  13 2
            14   12  14 1
            15   12  15 1 #Down
            16   14  16 1
            17   14  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   15  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   31  34 1
///
ENTRY       D04661                      Drug
NAME        Lanimostim (USAN/INN)
FORMULA     C2146H3346N572O68653
EXACT_MASS  1135232.8144
MOL_WEIGHT  1135566.17
SEQUENCE    SEYCSHMIGS GHLQSLQRLI DSQMETSCQI TFEFVDQEQL KDPVCYLKKA FLLVQDIMED
            TMRFFDNTPN AIAIVQLQEL SLRLKSCFTK DYEEHDKACV RTFYETPLQL LEKVKNVFNE
            TKNLLDKDWN IFSKNCNNSF AECSSQDVVT KPDCNCLYPK AIPSSDPASV SPHQPLAPSM
            APVAGLTWED SEGTEGSSLL PGEQPLHTVD PGSAKQRP
            (Disulfide bridge: 4-87, 45-136, 99-143, 28-28')
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-infective, Macrophage colony-stimulating factor (M-CSF)
COMMENT     Macrophage colony-stimulating factor (M-CSF) [HSA:1435] [KO:K05453]
            growth factor that acts on both progenitor and mature cells of the macrophage line
DBLINKS     CAS: 117276-75-2
            PubChem: 47206504
///
ENTRY       D04662                      Drug
NAME        Lanolin (USP);
            Purified lanolin (JP18);
            Lanolin (TN)
REMARK      Therapeutic category: 7121 7122
            Product: D04662<JP>
EFFICACY    Pharmaceutic aid (ointment base, absorbent)
DBLINKS     CAS: 8006-54-0
            PubChem: 17398131
            NIKKAJI: J203.722J
///
ENTRY       D04663                      Drug
NAME        Lanolin alcohols (NF);
            Eucerin
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 8027-33-6
            PubChem: 47206505
            NIKKAJI: J649.174J
///
ENTRY       D04664                      Drug
NAME        Lanolin, modified (USP);
            Hydrous lanolin (JP18);
            Wool wax;
            Lanolin (TN)
EFFICACY    Pharmaceutic aid (ointment base, absorbent)
DBLINKS     CAS: 8020-84-6
            PubChem: 17398132
///
ENTRY       D04665                      Drug
NAME        Lanoteplase (USAN/INN);
            Lanoteplase (genetical recombination) (JAN)
SEQUENCE    GARSYQVIDT RATCYEDQGI SYRGTWSTAE SGAECTNWQS SALAQKPYSG RRPDAIRLGL
            GNHNYCRNPD RDSKPWCYVF KAGKYSSEFC STPACSEGNS DCYFGNGSAY RGTHSLTESG
            ASCLPWNSMI LIGKVYTAQN PSAQALGLGK HNYCRNPDGD AKPWCHMLKN RRLTWEYCDV
            PSCSTCGLRQ YSQPQFRIKG GLFADIASHP WQAAIFAKHR RSPGERFLCG GILISSCWIL
            SAAHCFQERF PPHHLTVILG RTYRVVPGEE EQKFEVEKYI VHKEFDDDTY DNDIALLQLK
            SDSSRCAQES SVVRTVCLPP ADLQLPDWTE CELSGYGKHE ALSPFYSERL KEAHVRLYPS
            SRCTSQHLLN RTVTDNMLCA GDTRSGGPQA NLHDACQGDS GGPLVCLNDG RMTLVGIISW
            GLGCGQKDVP GVYTKVTNYL DWIRDNMRP
            (Disulfide bridge: 14-95, 35-77, 66-90, 102-183, 123-165, 154-178, 186-317, 229-245, 237-306, 331-406, 363-379, 396-424; Glycosylation site: 106, 370)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     recombinant tissue plasminogen activator (rt-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 171870-23-8
            PubChem: 17398133
///
ENTRY       D04666                      Drug
NAME        Lanreotide acetate (JAN/USAN);
            Somatuline (TN)
FORMULA     C54H69N11O10S2. (C2H4O2)x
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: H01CB03
            Product: D04666<JP/US>
EFFICACY    Antineoplastic, Antisecretory (hormone), Somatostatin receptor agonist
  DISEASE   Acromegaly [DS:H01483]
            Gastroenteropancreatic neuroendocrine tumors [DS:H00045]
COMMENT     Somatostatin [DR:D07431] analog
TARGET      SSTR2 [HSA:6752] [KO:K04218]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     CAS: 127984-74-1
            PubChem: 47206506
ATOM        81
            1   C8y C    26.3200  -22.1900
            2   C8x C    25.6200  -23.3800
            3   C8x C    26.3200  -24.5700
            4   C8x C    27.7200  -24.5700
            5   C8x C    28.4900  -23.3800
            6   C8y C    27.7200  -22.1900
            7   N4x N    28.2100  -20.8600
            8   C8x C    27.0900  -19.9500
            9   C8y C    25.9000  -20.8600
            10  N1b N    18.6200  -13.7900
            11  C1y C    19.8800  -14.4900
            12  C5x C    19.8800  -15.8900
            13  O5x O    18.6200  -16.5900
            14  C5x C    28.4200  -16.5900
            15  C1y C    28.4200  -17.9900
            16  O5x O    27.1600  -15.8900
            17  N1x N    27.1600  -18.6900
            18  C5x C    25.9700  -17.9900
            19  C1y C    24.7100  -18.6900
            20  O5x O    25.9700  -16.5900
            21  N1x N    23.5200  -17.9900
            22  C5x C    22.3300  -18.6900
            23  C1y C    21.0700  -17.9900
            24  C1b C    19.8800  -18.6900
            25  N1x N    21.0700  -16.5900
            26  O5x O    22.3300  -20.0900
            27  C8y C    19.8800  -20.0900
            28  C5a C    17.4300  -14.4900
            29  C1c C    16.2400  -13.7900
            30  O5a O    17.4300  -15.8900
            31  N1a N    16.2400  -12.3900
            32  C1b C    15.0500  -14.4900
            33  C8x C    18.6200  -20.8600
            34  C8x C    18.6200  -22.1900
            35  C8y C    19.8800  -22.8900
            36  C8x C    21.0700  -22.1900
            37  C8x C    21.0700  -20.8600
            38  C1b C    24.7100  -20.0900
            39  C1b C    29.6100  -18.6900
            40  N1x N    29.6100  -15.8900
            41  C1b C    30.8700  -17.9900
            42  C1b C    32.0600  -18.6900
            43  C1b C    33.2500  -17.9900
            44  N1a N    34.4400  -18.6900
            45  C1y C    29.6100  -14.4900
            46  C5x C    28.4200  -13.7900
            47  C1c C    30.8000  -13.7900
            48  C1a C    32.0600  -14.4900
            49  C1a C    30.8000  -12.3900
            50  N1x N    27.1600  -14.4900
            51  O5x O    28.4200  -12.4600
            52  C1y C    25.9700  -13.8600
            53  C1x C    24.7100  -14.5600
            54  S3x S    23.5200  -13.8600
            55  C1x C    21.1400  -13.7900
            56  S3x S    22.3300  -14.4900
            57  C5a C    25.9700  -12.4600
            58  O5a O    27.0900  -11.7600
            59  N1b N    24.7100  -11.7600
            60  C1c C    24.7100  -10.2900
            61  C5a C    23.5200   -9.5900
            62  C1c C    25.9000   -9.5900
            63  O5a O    23.5200   -8.2600
            64  N1a N    22.3300  -10.2900
            65  C8y C    15.0500  -15.8900
            66  C8x C    13.8600  -16.5900
            67  C8x C    13.8600  -17.9900
            68  C8y C    15.0500  -18.6200
            69  C8y C    16.2400  -17.9900
            70  C8x C    16.2400  -16.5900
            71  O1a O    19.8800  -24.2900
            72  C1a C    25.9000   -8.1900
            73  C8x C    15.0686  -20.0191
            74  C8x C    16.1846  -20.7631
            75  C8x C    17.4446  -20.1331
            76  C8x C    17.4259  -18.7340
            77  O1a O    27.1153  -10.2851
            78  C6a C    34.0900  -22.8900
            79  C1a C    35.3024  -23.5900
            80  O6a O    32.8776  -23.5900
            81  O6a O    34.0900  -21.4900
BOND        85
            1     9   1 1
            2    47  48 1
            3     1   2 1
            4    47  49 1
            5     2   3 2
            6    46  50 1
            7    10  28 1
            8    46  51 2
            9     3   4 1
            10   50  52 1
            11   28  29 1
            12   52  53 1
            13    4   5 2
            14   53  54 1
            15   28  30 2
            16   11  55 1
            17    5   6 1
            18   55  56 1
            19   54  56 1
            20   29  31 1
            21   52  57 1
            22   29  32 1
            23   57  58 2
            24   11  12 1
            25   57  59 1
            26   27  33 2
            27   59  60 1
            28   33  34 1
            29   60  61 1
            30   34  35 2
            31   60  62 1
            32   35  36 1
            33   36  37 2
            34   61  63 2
            35   37  27 1
            36   61  64 1
            37   14  15 1
            38   19  38 1
            39   38   9 1
            40   12  13 2
            41   15  39 1
            42   14  16 2
            43   12  25 1
            44   15  17 1
            45   17  18 1
            46   18  19 1
            47   18  20 2
            48   19  21 1
            49   10  11 1
            50   21  22 1
            51   22  23 1
            52   23  24 1
            53   14  40 1
            54   32  65 1
            55   23  25 1
            56   39  41 1
            57   22  26 2
            58   41  42 1
            59   24  27 1
            60   65  66 2
            61   66  67 1
            62   67  68 2
            63   68  69 1
            64   69  70 2
            65   70  65 1
            66   42  43 1
            67    6   1 2
            68   43  44 1
            69    6   7 1
            70   40  45 1
            71    7   8 1
            72   45  46 1
            73    8   9 2
            74   45  47 1
            75   35  71 1
            76   62  72 1
            77   68  73 1
            78   73  74 2
            79   74  75 1
            80   75  76 2
            81   69  76 1
            82   62  77 1
            83   78  79 1
            84   78  80 1
            85   78  81 2
BRACKET     1    31.6400  -24.5700   31.6400  -20.5800
            1    37.0300  -20.5800   37.0300  -24.5700
            1  x
  ORIGINAL  1   78  79  80  81
  REPEAT    1 
///
ENTRY       D04667                      Drug
NAME        Lanthanum carbonate (USAN);
            Lanthanum carbonate hydrate (JAN);
            Fosrenol (TN)
FORMULA     2La. (CO3)3. nH2O
REMARK      Therapeutic category: 2190
            ATC code: V03AE03
            Product: D04667<JP/US>
EFFICACY    Antihyperphosphatemic
COMMENT     Treatment of hyperphosphataemia in patients with end stage renal disease
INTERACTION  
DBLINKS     CAS: 54451-24-0
            PubChem: 47206507
            LigandBox: D04667
ATOM        15
            1   O6a O     7.8400  -12.1800 #-
            2   C6a C     9.0524  -11.4800
            3   O6a O    10.2649  -12.1800 #-
            4   O6a O     9.0524  -10.0802
            5   Z   La   14.8400  -11.3400 #3+
            6   O0  O    21.1400  -11.2000
            7   O6a O     7.8400  -12.1800 #-
            8   C6a C     9.0524  -11.4800
            9   O6a O    10.2649  -12.1800 #-
            10  O6a O     9.0524  -10.0802
            11  O6a O     7.8400  -12.1800 #-
            12  C6a C     9.0524  -11.4800
            13  O6a O    10.2649  -12.1800 #-
            14  O6a O     9.0524  -10.0802
            15  Z   La   14.8400  -11.3400 #3+
BOND        9
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     7   8 1
            5     8   9 1
            6     8  10 2
            7    11  12 1
            8    12  13 1
            9    12  14 2
BRACKET     1     6.6500  -13.0900    6.6500   -9.1000
            1    11.2700   -9.1000   11.2700  -13.0900
            1  3
  ORIGINAL  1    1   2   3   4
  REPEAT    1    7   8   9  10  11  12  13  14
            2    13.7900  -12.3900   13.7900  -10.2900
            2    16.6600  -10.2900   16.6600  -12.3900
            2  2
  ORIGINAL  2    5
  REPEAT    2   15
            3    18.7600  -12.3200   18.7600  -10.2900
            3    21.9800  -10.2900   21.9800  -12.3200
            3  n
  ORIGINAL  3    6
  REPEAT    3 
///
ENTRY       D04668            Crude     Drug
NAME        Melilot extract (Non-JPS);
            Takavensu (TN)
COMPONENT   Coumarin [CPD:C05851]
SOURCE      Melilotus officinalis [TAX:47083]
REMARK      Therapeutic category: 2559
            Product: D04668<JP>
EFFICACY    Hemorrhoid agent
COMMENT     Melilotus officinalis aerial part
DBLINKS     CAS: 8023-73-2
            PubChem: 17398134
///
ENTRY       D04669                      Drug
NAME        Lapyrium chloride (USAN);
            Lapirium chloride (INN)
FORMULA     C21H35N2O3. Cl
EXACT_MASS  398.2336
MOL_WEIGHT  398.9672
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 6272-74-8
            PubChem: 47206508
            LigandBox: D04669
            NIKKAJI: J220.337E
ATOM        27
            1   C8x C     5.2500  -14.9100
            2   C8x C     5.2500  -16.3100
            3   C8x C     6.4624  -17.0100
            4   C8x C     7.6749  -16.3100
            5   N5y N     7.6749  -14.9100 #+
            6   C8x C     6.4624  -14.2100
            7   C1b C     8.9124  -14.2100
            8   C5a C    10.1249  -14.9100
            9   N1b N    11.3373  -14.2100
            10  C1b C    12.5497  -14.9100
            11  C1b C    13.7622  -14.2100
            12  O7a O    14.9746  -14.9100
            13  C7a C    16.1870  -14.2100
            14  C1b C    17.3995  -14.9100
            15  C1b C    18.6119  -14.2100
            16  C1b C    19.8244  -14.9100
            17  C1b C    21.0368  -14.2100
            18  C1b C    22.2492  -14.9100
            19  C1b C    23.4617  -14.2100
            20  C1b C    24.6741  -14.9100
            21  C1b C    25.8865  -14.2100
            22  C1b C    27.0990  -14.9100
            23  C1b C    28.3114  -14.2100
            24  C1a C    29.5238  -14.9100
            25  O5a O    10.1249  -16.3098
            26  O6a O    16.1870  -12.8101
            27  X   Cl    7.4200  -12.5300 #-
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25    8  25 2
            26   13  26 2
///
ENTRY       D04670                      Drug
NAME        Laronidase (USAN);
            Laronidase (genetical recombination) (JAN);
            Aldurazyme (TN)
FORMULA     C3567H5645N921O1261S12P4
EXACT_MASS  82067.1507
MOL_WEIGHT  82116.0773
SEQUENCE    AEAPHLVHVD AARALWPLRR FWRSTGFCPP LPHSQADQYV LSWDQQLNLA YVGAVPHRGI
            KQVRTHWLLE LVTTRGSTGR GLSYNFTHLD GYLDLLRENQ LLPGFELMGS ASGHFTDFED
            KQQVFEWKDL VSSLARRYIG RYGLAHVSKW NFETWNEPDH HDFDNVSMTM QGFLNYYDAC
            SEGLRAASPA LRLGGPGDSF HTPPRSPLSW GLLRHCHDGT NFFTGEAGVR LDYISLHRKG
            ARSSISILEQ EKVVAQQIRQ LFPKFADTPI YNDEADPLVG WSLPQPWRAD VTYAAMVVKV
            IAQHQNLLLA NTTSAFPYAL LSNDNAFLSY HPHPFAQRTL TARFQVNNTR PPHVQLLRKP
            VLTAMGLLAL LDEEQLWAEV SQAGTVLDSN HTVGVLASAH RPQGPADAWR AAVLIYASDD
            TRAHPNRSVA VTLRLRGVPP GPGLVYVTRY LDNGLCSPDG EWRRLGRPVF PTAEQFRRMR
            AAEDPVAAAP RPLPAGGRLT LRPALRLPSL LLVHVCARPE KPPGQVTRLR ALPLTQGQLV
            LVWSDEHVGS KCLWTYEIQF SQDGKAYTPV SRKPSTFNLF VFSPDTGAVS GSYRVRALDY
            WARPGPFSDP VPYLEVPVPR GPPSPGNP
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB05
            Product: D04670<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (L-iduronidase)
  DISEASE   Mucopolysaccharidosis I [DS:H00128]
COMMENT     Enzyme replacement therapy product
TARGET      IDUA* [HSA_VAR:3425v1] [HSA:3425] [KO:K01217]
  NETWORK   N10012  Replacement of deficient IDUA
DBLINKS     CAS: 210589-09-6
            PubChem: 47206509
///
ENTRY       D04671                      Drug
NAME        Lasalocid (USAN/INN)
FORMULA     C34H54O8
EXACT_MASS  590.3819
MOL_WEIGHT  590.7878
SOURCE      Streptomyces lasaliensis [TAX:324833]
EFFICACY    Coccidiostat (for poultry)
COMMENT     Ionophore
DBLINKS     CAS: 25999-31-9
            PubChem: 47206510
            ChEBI: 92181
            PDB-CCD: LSD
            LigandBox: D04671
            NIKKAJI: J28.607I
ATOM        42
            1   C1y C    31.7783  -20.2292
            2   C1y C    32.2683  -18.8992
            3   C1x C    33.6683  -18.8992
            4   C1z C    34.0882  -20.2292
            5   O2x O    32.9683  -20.9992
            6   C1y C    35.4182  -20.2292
            7   C1x C    36.1882  -18.9692
            8   C1x C    37.5881  -18.9692
            9   C1z C    38.2881  -20.2292
            10  C1y C    37.5881  -21.4191
            11  O2x O    36.1882  -21.4191
            12  C1b C    34.7882  -19.0392
            13  C1a C    38.2181  -22.6091
            14  C1b C    39.2680  -19.2492
            15  O1a O    39.2680  -21.2091
            16  C1a C    40.5980  -19.5992
            17  C1a C    34.0882  -17.8493
            18  C1c C    30.5184  -19.5292
            19  C5a C    29.3284  -20.2292
            20  C1b C    30.5184  -17.9193
            21  C1c C    28.1385  -19.5292
            22  O5a O    29.3284  -21.6291
            23  C1c C    26.9485  -20.2292
            24  C1a C    28.1385  -18.1293
            25  C1c C    25.7586  -19.5292
            26  O1a O    26.9485  -21.6291
            27  C1b C    24.5686  -20.2292
            28  C1a C    25.7586  -18.1293
            29  C1b C    23.3787  -19.5292
            30  C8y C    22.1887  -20.2292
            31  C8y C    20.9988  -19.5292
            32  C8y C    19.8088  -20.2292
            33  C8y C    19.8088  -21.6291
            34  C8x C    20.9988  -22.3291
            35  C8x C    22.1887  -21.6291
            36  C6a C    20.9988  -18.1293
            37  O1a O    18.5489  -19.5292
            38  C1a C    18.5489  -22.3291
            39  O6a O    19.8088  -17.4293
            40  O6a O    22.2587  -17.4293
            41  C1a C    32.2683  -17.4992
            42  C1a C    29.6575  -16.7302
BOND        44
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    1   2 1
            13    4  12 1 #Down
            14   10  13 1 #Down
            15    9  14 1 #Down
            16    9  15 1 #Up
            17   14  16 1
            18   12  17 1
            19    1  18 1
            20   18  19 1
            21   18  20 1 #Down
            22   19  21 1
            23   19  22 2
            24   21  23 1
            25   21  24 1 #Down
            26   23  25 1
            27   23  26 1 #Up
            28   25  27 1
            29   25  28 1 #Up
            30   27  29 1
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   30  35 1
            38   31  36 1
            39   32  37 1
            40   33  38 1
            41   36  39 1
            42   36  40 2
            43    2  41 1 #Up
            44   20  42 1
///
ENTRY       D04672                      Drug
NAME        Lasofoxifene tartrate (JAN/USAN)
FORMULA     C28H31NO2. C4H6O6
EXACT_MASS  563.2519
MOL_WEIGHT  563.6381
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
REMARK      ATC code: G03XC03
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Clomifene, tamoxifen derivative
            Treatment and prevention of osteoporosis and breast cancer, reduction of cardiovascular risk
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 190791-29-8
            PubChem: 47206511
            LigandBox: D04672
            NIKKAJI: J2.113.260H
ATOM        41
            1   C1c C    26.5097  -16.9656
            2   C1c C    27.7011  -16.2648
            3   C6a C    25.2483  -16.2648
            4   O1a O    26.5097  -18.3673
            5   C6a C    28.8925  -16.9656
            6   O1a O    27.7011  -14.8631
            7   O6a O    24.0569  -16.9656
            8   O6a O    25.2483  -14.8631
            9   O6a O    30.1540  -16.2648
            10  O6a O    28.8925  -18.3673
            11  C1x C     9.4797  -15.4939
            12  C8y C     9.4797  -16.8955
            13  C8y C    10.6935  -17.5964
            14  C1y C    11.9074  -16.8955
            15  C1y C    11.9074  -15.4939
            16  C1x C    10.6935  -14.7930
            17  C8x C     8.2659  -17.5964
            18  C8y C     8.2659  -18.9980
            19  C8x C     9.4797  -19.6989
            20  C8x C    10.6935  -18.9980
            21  C8y C    13.1400  -14.7820
            22  C8y C    13.1400  -17.6074
            23  C8x C    14.3466  -15.4786
            24  C8x C    15.5604  -14.7776
            25  C8x C    15.5604  -13.3760
            26  C8x C    14.3537  -12.6794
            27  C8x C    13.1399  -13.3804
            28  C8x C    13.1397  -18.9979
            29  C8x C    14.3534  -19.6991
            30  C8y C    15.5675  -18.9985
            31  C8x C    15.5678  -17.6080
            32  C8x C    14.3540  -16.9068
            33  O2a O    16.7907  -19.6989
            34  C1b C    18.0047  -18.9980
            35  C1b C    19.2185  -19.6989
            36  N1y N    20.4356  -18.9987
            37  C1x C    21.7567  -19.4100
            38  C1x C    22.5560  -18.2808
            39  C1x C    21.7292  -17.1715
            40  C1x C    20.4186  -17.6152
            41  O1a O     7.0690  -19.6892
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   11  16 1
            16   12  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  13 1
            21   15  21 1 #Down
            22   14  22 1 #Down
            23   21  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   21  27 2
            29   22  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   22  32 1
            35   30  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   36  40 1
            44   18  41 1
///
ENTRY       D04673                      Drug
NAME        Laureth 10S (USAN)
FORMULA     C14H30OS(C2H4O)n
EFFICACY    Contraceptive, Spermaticide
DBLINKS     CAS: 13081-34-0
            PubChem: 47206512
            LigandBox: D04673
ATOM        19
            1   C1b C    44.6214  -26.0504
            2   C1b C    45.7086  -25.4209
            3   O2a O    47.4241  -26.0504
            4   C1b C    48.5113  -25.4209
            5   C1b C    49.5985  -26.0504
            6   O1a O    51.5023  -25.3580
            7   S2a S    43.4662  -25.3847
            8   C1b C    42.3008  -26.0576
            9   C1b C    41.1354  -25.3847
            10  C1b C    39.9701  -26.0576
            11  C1b C    38.8046  -25.3847
            12  C1b C    37.6393  -26.0576
            13  C1b C    36.4739  -25.3847
            14  C1b C    35.3085  -26.0576
            15  C1b C    34.1431  -25.3847
            16  C1b C    32.9777  -26.0576
            17  C1b C    31.8227  -25.3907
            18  C1b C    30.6228  -26.0838
            19  C1a C    29.3977  -25.3763
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
BRACKET     1    46.6200  -26.8100   46.6200  -24.5700
            1    49.7700  -24.5700   49.7700  -26.8100
            1  n
  ORIGINAL  1    3   4   5
  REPEAT    1 
///
ENTRY       D04674            Crude     Drug
NAME        Forsythia fruit (JP18);
            Powdered forsythia fruit (Non-JPS);
            Forsythia fruit (TN)
COMPONENT   Oleanolic acid [CPD:C17148], Arctigenin [CPD:C10545], Arctiin [CPD:C16915], Betulinic acid [CPD:C08619], Ursolic acid [CPD:C08988], Phillygenin, d-Pinoresinol [CPD:C10872], Phillyrin [CPD:C17048], Rengyol [CPD:C17527], beta-Hydroxyacteoside [CPD:C17528], Forsythiaside [CPD:C10456], Acteoside [CPD:C10501], Suspensaside [CPD:C10499], Rutin [CPD:C05625], Quercitrin [CPD:C01750], Caffeic acid glycoside, Alcohols, (-)-Pinoresinol glucoside [CPD:C17529], Matairesinol [CPD:C10682], Forsythide, Forsychide mathylester, Matairesinoside
SOURCE      Forsythia suspensa [TAX:126418], Forsythia viridissima [TAX:205691]
REMARK      Therapeutic category: 5100
            Product: D04674<JP>
EFFICACY    Antibacterial, Anti-inflammatory
COMMENT     Oleaceae (olive family) Forsythia fruit
            Major component: Forsythiaside [CPD:C10456]
DBLINKS     PubChem: 17398135
///
ENTRY       D04675            Mixture   Drug
NAME        Melilot extract and rutin hydrate;
            Esberiven (TN)
COMPONENT   Melilot extract [DR:D04668], Rutin hydrate [DR:D00190]
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 17398136
///
ENTRY       D04676                      Drug
NAME        Paraphlebon (JAN)
EFFICACY    Antivaricose
COMMENT     Component of Circanetten (TN)
            Paraphlebon is derived from goose rachises
DBLINKS     PubChem: 47206513
///
ENTRY       D04677            Mixture   Drug
NAME        Paraphlebon, senna powder, sulfur and potassium hydrogen tartrate;
            Circanetten (TN)
COMPONENT   Paraphlebon [DR:D04676], Senna powder [DR:D06751], Sulfur [DR:D00024], Potassium hydrogen tartrate [DR:D01561]
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 17398137
///
ENTRY       D04678                      Drug
NAME        Laurocapram (USAN/INN)
FORMULA     C18H35NO
EXACT_MASS  281.2719
MOL_WEIGHT  281.4766
EFFICACY    Pharmaceutic aid (excipient)
DBLINKS     CAS: 59227-89-3
            PubChem: 47206514
            LigandBox: D04678
            NIKKAJI: J32.521J
ATOM        20
            1   C1x C    23.8700  -17.5700
            2   C1x C    25.1300  -16.9400
            3   C1x C    26.3900  -17.5700
            4   C1x C    26.6700  -18.9000
            5   C1x C    23.5900  -18.9700
            6   N1y N    25.8300  -20.0200
            7   C5x C    24.4300  -20.0200
            8   O5x O    23.7300  -21.2324
            9   C1b C    26.5300  -21.2324
            10  C1b C    27.9298  -21.2324
            11  C1b C    28.6396  -20.0031
            12  C1b C    30.0299  -20.0033
            13  C1b C    30.7229  -18.8035
            14  C1b C    32.1298  -18.8036
            15  C1b C    32.8187  -17.6111
            16  C1b C    34.2297  -17.6112
            17  C1b C    34.9176  -16.4205
            18  C1b C    36.3297  -16.4206
            19  C1b C    37.0173  -15.2303
            20  C1a C    38.4297  -15.2305
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
///
ENTRY       D04679                      Drug
NAME        Lauryl isoquinolinium bromide (USAN)
FORMULA     C21H32N. Br
EXACT_MASS  377.1718
MOL_WEIGHT  378.3895
EFFICACY    Anti-infective
DBLINKS     CAS: 93-23-2
            PubChem: 47206515
            LigandBox: D04679
            NIKKAJI: J215.268A
ATOM        23
            1   C8x C     9.5200  -19.6000
            2   C8x C     9.5200  -18.2000
            3   C8x C    10.7100  -17.5000
            4   C8y C    11.9700  -18.2000
            5   C8y C    11.9700  -19.6000
            6   C8x C    10.7100  -20.3000
            7   C8x C    13.1600  -17.5000
            8   C8x C    14.3500  -18.2000
            9   N5y N    14.3500  -19.6000 #+
            10  C8x C    13.1600  -20.3000
            11  C1b C    15.5400  -20.3000
            12  C1b C    16.7581  -19.6099
            13  C1b C    17.9424  -20.3000
            14  C1b C    19.1549  -19.6000
            15  C1b C    20.3673  -20.3000
            16  C1b C    21.5797  -19.6000
            17  C1b C    22.7922  -20.3000
            18  C1b C    24.0046  -19.6000
            19  C1b C    25.2170  -20.3000
            20  C1b C    26.4295  -19.6000
            21  C1b C    27.6419  -20.3000
            22  C1a C    28.8544  -19.6000
            23  X   Br   14.2800  -21.5600 #-
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
///
ENTRY       D04680                      Drug
NAME        Lavoltidine succinate (USAN)
FORMULA     (C19H29N5O2)2. C4H6O4
EXACT_MASS  836.4909
MOL_WEIGHT  837.0198
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 86160-82-9
            PubChem: 47206516
            LigandBox: D04680
ATOM        60
            1   C6a C    37.4833  -21.9360
            2   C1b C    36.2640  -22.6452
            3   O6a O    38.7086  -22.6452
            4   O6a O    37.4833  -20.5348
            5   C1b C    35.0505  -21.9418
            6   C6a C    33.8370  -22.6510
            7   O6a O    32.6175  -21.9478
            8   O6a O    33.8370  -24.0522
            9   N1b N    33.0304  -18.8648
            10  C8x C    24.5461  -16.7717
            11  C8y C    24.5441  -18.1769
            12  C8x C    25.7591  -18.8818
            13  C8y C    26.9700  -18.1760
            14  C8x C    26.9651  -16.7655
            15  C8x C    25.7561  -16.0742
            16  O2a O    28.1854  -18.8789
            17  C1b C    29.3968  -18.1747
            18  C1b C    30.6078  -18.8719
            19  C1b C    31.8191  -18.1676
            20  C1b C    23.3289  -18.8801
            21  N1y N    22.1149  -18.1750
            22  C1x C    22.1268  -16.7725
            23  C1x C    20.9199  -16.0747
            24  C1x C    19.7005  -16.7648
            25  C1x C    19.6961  -18.1678
            26  C1x C    20.9110  -18.8805
            27  C8y C    34.2427  -18.1566
            28  N4y N    34.2427  -16.7550
            29  C1a C    33.0483  -16.0653
            30  N5x N    35.5757  -18.5898
            31  C8y C    36.3996  -17.4558
            32  N5x N    35.5757  -16.3219
            33  C1b C    37.7759  -17.4557
            34  O1a O    38.4793  -16.2372
            35  N1b N    33.0304  -18.8648
            36  C8y C    34.2427  -18.1566
            37  N4y N    34.2427  -16.7550
            38  C1a C    33.0483  -16.0653
            39  N5x N    35.5757  -16.3219
            40  C8y C    36.3996  -17.4558
            41  N5x N    35.5757  -18.5898
            42  C1b C    37.7759  -17.4557
            43  O1a O    38.4793  -16.2372
            44  C1b C    31.8191  -18.1676
            45  C1b C    30.6078  -18.8719
            46  C1b C    29.3968  -18.1747
            47  O2a O    28.1854  -18.8789
            48  C8y C    26.9700  -18.1760
            49  C8x C    25.7591  -18.8818
            50  C8y C    24.5441  -18.1769
            51  C1b C    23.3289  -18.8801
            52  N1y N    22.1149  -18.1750
            53  C1x C    22.1268  -16.7725
            54  C1x C    20.9199  -16.0747
            55  C1x C    19.7005  -16.7648
            56  C1x C    19.6961  -18.1678
            57  C1x C    20.9110  -18.8805
            58  C8x C    24.5461  -16.7717
            59  C8x C    25.7561  -16.0742
            60  C8x C    26.9651  -16.7655
BOND        63
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    11  20 1
            9    12  13 2
            10   20  21 1
            11   21  22 1
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15   21  26 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20    9  27 1
            21   16  17 1
            22   17  18 1
            23   10  11 2
            24   18  19 1
            25   19   9 1
            26   16  13 1
            27   11  12 1
            28   27  28 1
            29   28  29 1
            30   27  30 2
            31   30  31 1
            32   31  32 2
            33   28  32 1
            34   31  33 1
            35   33  34 1
            36   50  51 1
            37   49  48 2
            38   51  52 1
            39   52  53 1
            40   48  60 1
            41   60  59 2
            42   59  58 1
            43   52  57 1
            44   53  54 1
            45   54  55 1
            46   55  56 1
            47   56  57 1
            48   35  36 1
            49   47  46 1
            50   46  45 1
            51   58  50 2
            52   45  44 1
            53   44  35 1
            54   47  48 1
            55   50  49 1
            56   36  37 1
            57   37  38 1
            58   36  41 2
            59   41  40 1
            60   40  39 2
            61   37  39 1
            62   40  42 1
            63   42  43 1
BRACKET     1    19.3200  -20.1600   19.3200  -15.0500
            1    39.6200  -15.0500   39.6200  -20.1600
            1  2
  ORIGINAL  1    9  27  28  29  32  31  30  33  34  19  18  17  16  13  12  11
            1   20  21  22  23  24  25  26  10  15  14
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60
///
ENTRY       D04681                      Drug
NAME        Lazabemide (USAN/INN)
FORMULA     C8H10ClN3O
EXACT_MASS  199.0512
MOL_WEIGHT  199.6375
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
REMARK      Chemical structure group: DG01259
EFFICACY    Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
TARGET      MAOB [HSA:4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 103878-84-8
            PubChem: 47206517
            LigandBox: D04681
            NIKKAJI: J324.183A
ATOM        13
            1   C8x C    20.4784  -19.0125
            2   C8y C    20.4784  -20.4136
            3   C8x C    21.6947  -21.1142
            4   C8x C    22.9039  -20.4136
            5   C8y C    22.9039  -19.0125
            6   N5x N    21.6947  -18.3120
            7   C5a C    24.1179  -18.3128
            8   N1b N    25.3308  -19.0142
            9   O5a O    24.1189  -16.9117
            10  C1b C    26.5358  -18.3120
            11  C1b C    27.7458  -19.0125
            12  N1a N    28.9559  -18.3120
            13  X   Cl   19.2654  -21.1147
BOND        13
            1     5   7 1
            2     7   8 1
            3     1   2 2
            4     7   9 2
            5     2   3 1
            6     8  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10   11  12 1
            11    5   6 2
            12    2  13 1
            13    6   1 1
///
ENTRY       D04682                      Drug
NAME        Lecithin (NF)
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 8002-43-5
            PubChem: 47206518
///
ENTRY       D04683                      Drug
NAME        Lecozotan hydrochloride (USAN);
            Lecozotan SR;
            SRA 333
FORMULA     C28H29N5O3. HCl
EXACT_MASS  519.2037
MOL_WEIGHT  520.0225
EFFICACY    Dementia therapeutic agent, Serotonin 5-HT1A receptor antagonist
COMMENT     Treatment of cognitive deficits associated with Alzheimer's disease
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 433282-68-9
            PubChem: 47206519
            LigandBox: D04683
ATOM        37
            1   C8x C    34.9551  -26.0686
            2   C8y C    34.9551  -27.4706
            3   C8x C    36.1693  -28.1716
            4   C8x C    37.3835  -27.4706
            5   C8y C    37.3835  -26.0686
            6   C8x C    36.1693  -25.3676
            7   C5a C    38.6164  -25.3566
            8   C3b C    33.7410  -28.1716
            9   N1c N    39.8233  -26.0532
            10  O5a O    38.6161  -23.9657
            11  C1b C    41.0062  -25.3676
            12  C1c C    42.2204  -26.0686
            13  N1y N    43.4346  -25.3676
            14  C1x C    44.6508  -26.0698
            15  C1x C    45.8650  -25.3688
            16  N1y N    45.8650  -23.9668
            17  C1x C    44.6487  -23.2646
            18  C1x C    43.4346  -23.9656
            19  C8y C    47.0989  -23.2542
            20  C8y C    48.3053  -23.9505
            21  C8y C    49.5195  -23.2495
            22  C8x C    49.5194  -21.8474
            23  C8x C    48.3130  -21.1510
            24  C8x C    47.0989  -21.8521
            25  O2x O    48.3054  -25.3526
            26  C1x C    49.5196  -26.0534
            27  C1x C    50.7336  -25.3524
            28  O2x O    50.7336  -23.9503
            29  N3a N    32.5274  -28.8722
            30  C1a C    42.2205  -27.4607
            31  C8y C    39.8244  -27.4605
            32  C8x C    38.6323  -28.1504
            33  C8x C    38.6336  -29.5518
            34  C8x C    39.8480  -30.2512
            35  C8x C    41.0401  -29.5613
            36  N5x N    41.0388  -28.1599
            37  X   Cl   48.0200  -28.6300
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  28 1
            32    8  29 3
            33   12  30 1 #Down
            34    9  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
///
ENTRY       D04684            Mixture   Drug
NAME        Aluminum potassium sulfate hydrate and tannic acid;
            Zione (TN)
COMPONENT   Aluminum potassium sulfate [DR:D01724], Tannic acid [DR:D01959]
REMARK      Therapeutic category: 2559
            Product: D04684<JP>
EFFICACY    Hemorrhoid agent (sclerosing)
DBLINKS     PubChem: 17398138
///
ENTRY       D04685                      Drug
NAME        Ledoxantrone trihydrochloride (USAN);
            Sedoxantrone trihydrochloride
FORMULA     C21H27N5OS. 3HCl
EXACT_MASS  505.1237
MOL_WEIGHT  506.9198
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     anthraquinone derivative
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 119221-49-7
            PubChem: 47206520
            LigandBox: D04685
ATOM        31
            1   C8x C    12.8800  -16.9400
            2   C8y C    12.8800  -18.3400
            3   C8x C    14.0924  -19.0400
            4   C8y C    15.3049  -18.3400
            5   C8y C    15.3049  -16.9400
            6   C8x C    14.0924  -16.2400
            7   S2x S    16.5173  -19.0400
            8   C8y C    17.7297  -18.3400
            9   C8y C    17.7297  -16.9400
            10  C8y C    16.5173  -16.2400
            11  C8y C    18.9422  -19.0400
            12  C8x C    20.1546  -18.3400
            13  C8x C    20.1546  -16.9400
            14  C8y C    18.9422  -16.2400
            15  N4y N    18.9422  -14.8400
            16  N5x N    16.5173  -14.8400
            17  O1a O    11.6676  -19.0400
            18  N1b N    18.9422  -20.4397
            19  C1b C    20.1754  -21.1520
            20  C1b C    21.3815  -20.4559
            21  N1a N    22.5633  -21.1384
            22  C1b C    19.8140  -13.7230
            23  C1b C    21.1961  -13.7065
            24  N1c N    21.8792  -12.4903
            25  C1b C    23.3099  -12.4740
            26  C1a C    24.0021  -11.2431
            27  C1b C    21.1600  -11.2778
            28  C1a C    19.7402  -11.2947
            29  X   Cl   24.0100  -16.7300
            30  X   Cl   24.0100  -16.7300
            31  X   Cl   24.0100  -16.7300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   14  15 1
            18   15  16 1
            19   16  10 2
            20    2  17 1
            21   11  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   15  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   24  27 1
            31   27  28 1
BRACKET     1    22.4000  -17.6400   22.4000  -15.8200
            1    24.9200  -15.8200   24.9200  -17.6400
            1  3
  ORIGINAL  1   29
  REPEAT    1   30  31
///
ENTRY       D04686            Crude     Drug
NAME        Lemon oil (NF);
            Lemon tincture (NF)
COMPONENT   (Limonene [CPD:C06078] | 1,8-Cineole [CPD:C09844] | cis-beta-Ocimene), beta-Pinene [CPD:C09882], gamma-Terpinene [CPD:C09900], Geranial [CPD:C01499], alpha-Pinene [CPD:C09880], Sabinene [CPD:C16777], Myrcene [CPD:C06074], cis-Citral [CPD:C09847]
SOURCE      Citrus limon [TAX:2708]
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Rutaceae (citrus family) Citrus limon peel
            Obtained by The cold-pressed
            Major component: Limonene [CPD:C06078], 1,8-Cineole [CPD:C09844], cis-beta-Ocimene
DBLINKS     CAS: 8008-56-8
            PubChem: 47206521
///
ENTRY       D04687                      Drug
NAME        Lenalidomide (JAN/USAN/INN);
            Revlimid (TN)
FORMULA     C13H13N3O3
EXACT_MASS  259.0957
MOL_WEIGHT  259.2606
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      ATC code: L04AX04
            Chemical structure group: DG00744
            Product (DG00744): D04687<US> D09813<JP>
EFFICACY    Antineoplastic, Immunomodulator, TNF-alpha inhibitor
  DISEASE   Multiple myeloma [DS:H00010]
            Myelodysplastic syndromes (chromosome 5q deletion) [DS:H01484]
            Mantle cell lymphoma [DS:H01464]
            Follicular lymphoma [DS:H01613]
COMMENT     Thalidomide [DR:D00754] derivative
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 191732-72-6
            PubChem: 47206522
            ChEBI: 63791
            LigandBox: D04687
            NIKKAJI: J1.121.689G
ATOM        19
            1   C8x C    12.8800  -15.7500
            2   C8x C    12.8800  -17.1500
            3   C8x C    14.0924  -17.8500
            4   C8y C    15.3049  -17.1500
            5   C8y C    15.3049  -15.7500
            6   C8y C    14.0924  -15.0500
            7   C5x C    16.6364  -17.5826
            8   N1y N    17.4593  -16.4500
            9   C1x C    16.6364  -15.3174
            10  C1y C    18.8300  -16.4500
            11  O5x O    17.0675  -18.9094
            12  N1a N    14.0924  -13.6502
            13  C1x C    19.5300  -17.6624
            14  C1x C    20.9300  -17.6624
            15  C5x C    21.6300  -16.4500
            16  N1x N    20.9300  -15.2376
            17  C5x C    19.5300  -15.2376
            18  O5x O    18.8396  -14.0421
            19  O5x O    23.0300  -16.4500
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    7  11 2
            13    6  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   10  17 1
            20   17  18 2
            21   15  19 2
///
ENTRY       D04688            Mixture   Drug
NAME        Tribenoside and lidocaine;
            Borraza-G (TN)
COMPONENT   Tribenoside [DR:D01095], Lidocaine [DR:D00358]
REMARK      Therapeutic category: 2559
            Product: D04688<JP>
EFFICACY    Hemorrhoid agent
INTERACTION  
DBLINKS     PubChem: 17398139
///
ENTRY       D04690                      Drug
NAME        Lenercept (USAN/INN)
FORMULA     C1993H3112N562O624S34
EXACT_MASS  45989.9562
MOL_WEIGHT  46019.6354
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Anti-inflammatory, Immunomodulator, TNF inhibitor
COMMENT     recombinant humanised fusion protein of TNF-R1 and IgG1 heave chain
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
            LTA (TNFB, TNFSF1) [HSA:4049] [KO:K05468]
            LTB (TNFC, TNFSF3) [HSA:4050] [KO:K03157]
INTERACTION  
DBLINKS     CAS: 156679-34-4
            PubChem: 47206524
///
ENTRY       D04691                      Drug
NAME        Leniquinsin (USAN/INN)
FORMULA     C20H20N2O4
EXACT_MASS  352.1423
MOL_WEIGHT  352.3838
EFFICACY    Antihypertensive
DBLINKS     CAS: 10351-50-5
            PubChem: 47206525
            LigandBox: D04691
            NIKKAJI: J10.463I
ATOM        26
            1   C8y C    25.0245  -20.4515
            2   C8y C    25.0245  -19.0623
            3   N5x N    26.2053  -21.1461
            4   C8x C    23.7742  -21.1461
            5   C8y C    26.2053  -18.3677
            6   C8x C    23.7742  -18.3677
            7   C8x C    27.4556  -20.4515
            8   C8y C    22.5934  -20.4515
            9   C8x C    27.4556  -19.0623
            10  C8y C    22.5934  -19.1318
            11  O2a O    21.4126  -21.1461
            12  C1a C    20.1623  -20.4515
            13  O2a O    21.3308  -18.3482
            14  C1a C    20.1394  -19.0625
            15  N2b N    26.2053  -16.9785
            16  C2b C    27.3853  -16.2977
            17  C8y C    28.5912  -16.9945
            18  C8x C    28.5911  -18.4097
            19  C8y C    29.8034  -19.1098
            20  C8y C    31.0159  -18.4099
            21  C8x C    31.0161  -16.9948
            22  C8x C    29.8037  -16.2947
            23  O2a O    32.2239  -19.1075
            24  O2a O    29.8033  -20.5099
            25  C1a C    31.0282  -21.2173
            26  C1a C    33.4173  -18.4184
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12    7   9 1
            13    8  10 2
            14   10  13 1
            15   13  14 1
            16    5  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   19  24 1
            27   24  25 1
            28   23  26 1
///
ENTRY       D04692            Mixture   Drug
NAME        Diflucortolone valerate and lidocaine;
            Neriproct (TN)
COMPONENT   Diflucortolone valerate [DR:D01764], Lidocaine [DR:D00358]
REMARK      Therapeutic category: 2559
            Product: D04692<JP>
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 17398140
///
ENTRY       D04693                      Drug
NAME        Lergotrile (USAN/INN)
FORMULA     C17H18ClN3
EXACT_MASS  299.1189
MOL_WEIGHT  299.7979
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
REMARK      Chemical structure group: DG01319
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
COMMENT     Ergot alkaloid
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 36945-03-6
            PubChem: 47206526
            ChEBI: 177579
            LigandBox: D04693
            NIKKAJI: J17.683D
ATOM        21
            1   C8x C    38.0542  -26.1219
            2   C8x C    38.0542  -27.5042
            3   C8y C    39.2513  -28.1954
            4   C8y C    40.4485  -27.5042
            5   C8y C    40.4485  -26.1219
            6   C8x C    39.2513  -25.4307
            7   C8y C    41.6457  -28.1954
            8   C1x C    42.8428  -27.5042
            9   C1y C    42.8428  -26.1219
            10  C1y C    41.6457  -25.4307
            11  N1y N    44.0400  -25.4307
            12  C1x C    44.0400  -24.0483
            13  C1y C    42.8428  -23.3572
            14  C1x C    41.6457  -24.0483
            15  N4x N    39.7761  -29.6921
            16  C8y C    41.1509  -29.6858
            17  C1a C    45.2576  -26.1339
            18  C1b C    42.8428  -21.9749
            19  C3b C    44.0254  -21.2921
            20  N3a N    45.2225  -20.6009
            21  X   Cl   41.9816  -30.8311
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    3  15 1
            18   15  16 1
            19    7  16 2
            20   11  17 1
            21   13  18 1 #Up
            22   18  19 1
            23   19  20 3
            24   16  21 1
///
ENTRY       D04694                      Drug
NAME        Lergotrile mesylate (USAN)
FORMULA     C17H18ClN3. CH4SO3
EXACT_MASS  395.107
MOL_WEIGHT  395.9036
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
REMARK      Chemical structure group: DG01319
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
COMMENT     Ergot alkaloid
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 51473-23-5
            PubChem: 47206527
            LigandBox: D04694
            NIKKAJI: J268.973A
ATOM        26
            1   C8x C    34.4150  -26.1239
            2   C8x C    34.4150  -27.5066
            3   C8y C    35.6124  -28.1979
            4   C8y C    36.8099  -27.5066
            5   C8y C    36.8099  -26.1239
            6   C8x C    35.6124  -25.4325
            7   C8y C    38.0074  -28.1979
            8   C1x C    39.2048  -27.5066
            9   C1y C    39.2048  -26.1239
            10  C1y C    38.0074  -25.4325
            11  N1y N    40.4024  -25.4325
            12  C1x C    40.4024  -24.0498
            13  C1y C    39.2048  -23.3585
            14  C1x C    38.0074  -24.0498
            15  N4x N    36.1374  -29.6950
            16  C8y C    37.5125  -29.6887
            17  C1a C    41.6203  -26.1359
            18  C1b C    39.2048  -21.9758
            19  C3b C    40.3877  -21.2929
            20  N3a N    41.5852  -20.6015
            21  X   Cl   38.3434  -30.8343
            22  O1d O    47.4810  -25.0302
            23  S4a S    47.4810  -26.4282
            24  C1a C    46.0832  -26.4282
            25  O1d O    48.8789  -26.4282
            26  O1d O    47.4810  -27.8259
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    3  15 1
            18   15  16 1
            19    7  16 2
            20   11  17 1
            21   13  18 1 #Up
            22   18  19 1
            23   19  20 3
            24   16  21 1
            25   22  23 2
            26   23  24 1
            27   23  25 1
            28   23  26 2
///
ENTRY       D04695                      Drug
NAME        Leridistim (USAN/INN)
FORMULA     C1550H2463N425O462S12
EXACT_MASS  34806.8949
MOL_WEIGHT  34828.4915
SEQUENCE    ANCSNMIDEI ITHLKQPPLP LLDFNNLNGE DQDILMDNNL RRPNLEAFNR AVKSLQNASA
            IESILKNLLP CLPLATAAPT RHPIHIKDGD WNEFRRKLTF YLKTLENAQA QQYVEGGGGS
            PGEPSGPIST INPSPPSKES HKSPNMATPL GPASSLPQSF LLKSLEQVRK IQGDGAALQE
            KLCATYKLCH PEELVLLGHS LGIPWAPLSS CPSQALQLAG CLSQLHSGLF LYQGLLQALE
            GISPELGPTL DTLQLDVADF ATTIWQQMEE LGMAPALQPT QGAMPAFASA FQRRAGGVLV
            ASHLQSFLEV SYRVLRHLAQ P
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
EFFICACY    Antineutropenic, Antithrombocytopenia
COMMENT     Treatment of chemotherapy-induced neutropenia and thrombocytopenia (multifunctional agonist that activates both interleukin-3 and G-CSF receptors)
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
            IL3RA (CD123) [HSA:3563] [KO:K04737]
DBLINKS     CAS: 193700-51-5
            PubChem: 47206528
///
ENTRY       D04696                      Drug
NAME        Lestaurtinib (USAN/INN)
FORMULA     C26H21N3O4
EXACT_MASS  439.1532
MOL_WEIGHT  439.4626
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of tumors such as prostate and pancreatic carcinomas
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
INTERACTION  
DBLINKS     CAS: 111358-88-4
            PubChem: 47206529
            LigandBox: D04696
            NIKKAJI: J1.110.569F
ATOM        33
            1   C8y C    24.3753  -25.7760
            2   C8y C    24.3735  -27.1603
            3   C8y C    25.5714  -27.8540
            4   C8y C    26.7713  -27.1635
            5   C8y C    26.7731  -25.7791
            6   C8y C    25.5751  -25.0854
            7   N4y N    27.8030  -24.8542
            8   C8y C    27.2417  -23.5888
            9   C8y C    25.8647  -23.7317
            10  C8y C    25.8575  -29.2085
            11  C8y C    27.2341  -29.3550
            12  N4y N    27.7988  -28.0911
            13  C8x C    27.8063  -22.3249
            14  C8x C    26.9941  -21.2039
            15  C8x C    25.6171  -21.3468
            16  C8x C    25.0525  -22.6107
            17  C8x C    25.0424  -30.3273
            18  C8x C    25.6037  -31.5927
            19  C8x C    26.9803  -31.7392
            20  C8x C    27.7955  -30.6204
            21  C5x C    23.0593  -25.3465
            22  N1x N    22.2442  -26.4654
            23  C1x C    23.0564  -27.5863
            24  O5x O    22.6370  -24.0411
            25  C1y C    29.1949  -25.1514
            26  C1z C    29.1914  -27.7976
            27  O2x O    29.6260  -26.4832
            28  C1a C    30.1217  -28.8381
            29  C1x C    30.5316  -25.5114
            30  C1z C    30.5290  -27.4410
            31  C1b C    31.6309  -28.2888
            32  O1a O    31.4502  -29.6486
            33  O1a O    31.8667  -27.0845
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    3  10 1
            12   10  11 1
            13   11  12 1
            14    4  12 1
            15    8  13 2
            16   13  14 1
            17   14  15 2
            18   15  16 1
            19    9  16 2
            20   10  17 2
            21   17  18 1
            22   18  19 2
            23   19  20 1
            24   11  20 2
            25    1  21 1
            26   21  22 1
            27   22  23 1
            28    2  23 1
            29   21  24 2
            30    7  25 1
            31   12  26 1
            32   25  27 1
            33   26  27 1
            34   26  28 1 #Down
            35   25  29 1
            36   26  30 1
            37   29  30 1
            38   30  31 1
            39   31  32 1
            40   30  33 1 #Up
///
ENTRY       D04697                      Drug
NAME        Esculoside (JAN);
            Esculin
FORMULA     (C15H16O9)2. H2O
EXACT_MASS  698.1694
MOL_WEIGHT  698.5796
REMARK      Product (mixture): D04699<JP>
EFFICACY    Vascular protectant
COMMENT     Component of Proctosedyl (TN)
            Coumarin glucoside
DBLINKS     PubChem: 17398141
            LigandBox: D04697
ATOM        49
            1   C8y C     9.5200  -15.3300
            2   C8y C     9.5200  -13.9300
            3   C8x C    10.7100  -13.2300
            4   C8y C    11.9700  -13.9300
            5   C8y C    11.9700  -15.3300
            6   C8x C    10.7100  -16.0300
            7   O7x O    13.1600  -13.2300
            8   C8y C    14.3500  -13.9300
            9   C8x C    14.3500  -15.3300
            10  C8x C    13.1600  -16.0300
            11  O2a O     8.3300  -16.0300
            12  O6a O    15.5400  -13.2300
            13  O1a O     8.3300  -13.2300
            14  C1y C     7.1400  -15.3300
            15  C1y C     5.9500  -16.0300
            16  C1y C     4.6900  -15.3300
            17  C1y C     4.6900  -13.9300
            18  C1y C     5.8800  -13.2300
            19  O2x O     7.1400  -13.9300
            20  C1b C     5.8628  -11.8301
            21  O1a O     3.4834  -16.0400
            22  O1a O     3.4747  -13.2349
            23  O1a O     5.9672  -17.4299
            24  O1a O     4.6549  -11.1524
            25  O0  O    18.9000  -14.1400
            26  C8y C     9.5200  -15.3300
            27  C8y C     9.5200  -13.9300
            28  C8x C    10.7100  -13.2300
            29  C8y C    11.9700  -13.9300
            30  C8y C    11.9700  -15.3300
            31  C8x C    10.7100  -16.0300
            32  C8x C    13.1600  -16.0300
            33  C8x C    14.3500  -15.3300
            34  C8y C    14.3500  -13.9300
            35  O7x O    13.1600  -13.2300
            36  O6a O    15.5400  -13.2300
            37  O1a O     8.3300  -13.2300
            38  O2a O     8.3300  -16.0300
            39  C1y C     7.1400  -15.3300
            40  C1y C     5.9500  -16.0300
            41  C1y C     4.6900  -15.3300
            42  C1y C     4.6900  -13.9300
            43  C1y C     5.8800  -13.2300
            44  O2x O     7.1400  -13.9300
            45  C1b C     5.8628  -11.8301
            46  O1a O     4.6549  -11.1524
            47  O1a O     3.4747  -13.2349
            48  O1a O     3.4834  -16.0400
            49  O1a O     5.9672  -17.4299
BOND        52
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    8  12 2
            14    2  13 1
            15   14  11 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   18  20 1 #Up
            23   16  21 1 #Up
            24   17  22 1 #Down
            25   15  23 1 #Down
            26   20  24 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   29  35 1
            34   35  34 1
            35   34  33 1
            36   33  32 2
            37   30  32 1
            38   26  38 1
            39   34  36 2
            40   27  37 1
            41   39  38 1 #Up
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   39  44 1
            48   43  45 1 #Up
            49   41  48 1 #Up
            50   42  47 1 #Down
            51   40  49 1 #Down
            52   45  46 1
BRACKET     1     2.1000  -17.9900    2.1000  -10.5000
            1    15.9600  -10.5000   15.9600  -17.9900
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  12  13  11  14  15  16
            1   17  18  19  20  24  22  21  23
  REPEAT    1   26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
            1   42  43  44  45  46  47  48  49
///
ENTRY       D04698                      Drug
NAME        Leteprinim potassium (USAN);
            Neotrofin (TN)
FORMULA     C15H12N5O4. K
EXACT_MASS  365.0526
MOL_WEIGHT  365.3852
EFFICACY    Dementia therapeutic agent, Stroke treatment
COMMENT     Treatment of central neurodegenerative disease (Alzheimer's disease, spinal cord injury, and stroke)
DBLINKS     CAS: 192564-13-9
            PubChem: 47206530
            LigandBox: D04698
ATOM        25
            1   N4x N    20.5831  -12.3893
            2   C8x C    20.5831  -13.7892
            3   N5x N    21.7953  -14.4891
            4   C8y C    23.0076  -13.7892
            5   C8y C    23.0076  -12.3893
            6   C8y C    21.7953  -11.6895
            7   N4y N    24.3388  -14.2217
            8   C8x C    25.1617  -13.0893
            9   N5x N    24.3388  -11.9568
            10  O5x O    21.7953  -10.2899
            11  C1b C    24.3388  -15.6217
            12  C1b C    25.5619  -16.3280
            13  C5a C    26.7731  -15.6289
            14  N1b N    27.9525  -16.3099
            15  O5a O    26.7737  -14.2104
            16  C8y C    29.1480  -15.6197
            17  C8x C    30.3352  -16.3053
            18  C8x C    31.5477  -15.6054
            19  C8y C    31.5478  -14.2054
            20  C8x C    30.3606  -13.5198
            21  C8x C    29.1481  -14.2197
            22  C6a C    32.7748  -13.4969
            23  O6a O    33.9817  -14.1937 #-
            24  O6a O    32.7746  -12.1101
            25  Z   K    35.6425  -14.2164 #+
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 2
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
///
ENTRY       D04699            Mixture   Drug
NAME        Hydrocortisone, fradiomycin sulfate, dibucaine hydrochloride and esculoside;
            Proctosedyl (TN)
COMPONENT   Hydrocortisone [DR:D00088], Fradiomycin sulfate [DR:D01618], Dibucaine hydrochloride [DR:D02220], Esculoside [DR:D04697]
REMARK      Therapeutic category: 2559
            Product: D04699<JP>
EFFICACY    Anti-inflammatory, Hemorrhoid agent
INTERACTION  
DBLINKS     PubChem: 17398142
///
ENTRY       D04700                      Drug
NAME        Letimide hydrochloride (USAN)
FORMULA     C14H18N2O3. HCl
EXACT_MASS  298.1084
MOL_WEIGHT  298.7653
EFFICACY    Analgesic
DBLINKS     CAS: 21791-39-9
            PubChem: 47206531
            LigandBox: D04700
            NIKKAJI: J244.463A
ATOM        20
            1   C8x C    22.2600  -17.9900
            2   C8x C    22.2600  -16.5900
            3   C8x C    21.0700  -15.8200
            4   C8y C    19.8100  -16.5900
            5   C8y C    19.8100  -17.9900
            6   C8x C    21.0700  -18.6900
            7   C8y C    18.6200  -15.8200
            8   N4y N    17.3600  -16.5900
            9   C8y C    17.3600  -17.9900
            10  O7x O    18.6200  -18.6900
            11  O6a O    16.1700  -18.6900
            12  O5x O    18.6200  -14.4200
            13  C1b C    16.1700  -15.8900
            14  C1b C    14.9800  -16.5200
            15  N1c N    13.7900  -15.8900
            16  C1b C    12.6000  -16.5200
            17  C1a C    11.4100  -15.8900
            18  C1b C    13.7900  -14.4200
            19  C1a C    12.6000  -13.7200
            20  X   Cl   24.1500  -17.3600
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 1
            20   18  19 1
///
ENTRY       D04701                      Drug
NAME        Levalbuterol sulfate (USAN)
FORMULA     C13H21NO3. H2SO4
EXACT_MASS  337.1195
MOL_WEIGHT  337.3892
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01235
            Product (DG01235): D02281<US> D04703<US>
EFFICACY    Antiasthmatic, Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 148563-16-0
            PubChem: 47206532
            LigandBox: D04701
ATOM        22
            1   C8y C     7.6206   -6.6429
            2   C8x C     6.4311   -7.3426
            3   C1c C     8.8100   -7.3426
            4   C8x C     7.6206   -5.2435
            5   C8y C     5.1716   -6.6429
            6   C1b C    10.0695   -6.6429
            7   O1a O     8.8100   -8.7420
            8   C8x C     6.4311   -4.5438
            9   C8y C     5.1716   -5.2435
            10  C1b C     3.9822   -7.3426
            11  N1b N    11.2590   -7.3426
            12  O1a O     3.9822   -4.5438
            13  O1a O     2.7927   -6.6429
            14  C1d C    12.4485   -6.6429
            15  C1a C    13.7079   -7.3426
            16  C1a C    12.4485   -5.2435
            17  C1a C    13.6603   -5.9432
            18  S4a S    19.6348   -6.8020
            19  O1d O    19.6348   -5.4067
            20  O1d O    19.6348   -8.1973
            21  O1d O    18.2395   -6.8020
            22  O1d O    21.0301   -6.8020
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1
            18   18  19 2
            19   18  20 2
            20   18  21 1
            21   18  22 1
///
ENTRY       D04702            Mixture   Drug
NAME        Bromelain and tocopherol acetate;
            Hemonase (TN)
COMPONENT   Bromelain [DR:D03162], Tocopherol acetate [DR:D01735]
REMARK      Therapeutic category: 2559
            Product: D04702<JP>
EFFICACY    Hemorrhoid agent
INTERACTION  
DBLINKS     PubChem: 17398143
///
ENTRY       D04703                      Drug
NAME        Levalbuterol tartrate (USAN);
            Xopenex HFA (TN)
FORMULA     (C13H21NO3)2. C4H6O6
EXACT_MASS  628.3207
MOL_WEIGHT  628.7083
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01235
            Product (DG01235): D02281<US> D04703<US>
EFFICACY    Antiasthmatic, Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 661464-94-4
            PubChem: 47206533
            LigandBox: D04703
ATOM        44
            1   C8y C    19.9378  -19.0307
            2   C8x C    18.7488  -19.7301
            3   C1c C    21.1268  -19.7301
            4   C8x C    19.9378  -17.6318
            5   C8y C    17.4897  -19.0307
            6   C1b C    22.3859  -19.0307
            7   O1a O    21.1268  -21.1290
            8   C8x C    18.7488  -16.9323
            9   C8y C    17.4897  -17.6318
            10  C1b C    16.3007  -19.7301
            11  N1b N    23.5749  -19.7301
            12  O1a O    16.3007  -16.9323
            13  O1a O    15.1116  -19.0307
            14  C1d C    24.7640  -19.0307
            15  C1a C    26.0230  -19.7301
            16  C1a C    24.7640  -17.6318
            17  C1a C    25.9754  -18.3312
            18  C1c C    32.5973  -19.4485
            19  C1c C    33.7856  -18.7495
            20  C6a C    31.3388  -18.7495
            21  O1a O    32.5973  -20.8467
            22  C6a C    34.9741  -19.4485
            23  O1a O    33.7856  -17.3513
            24  O6a O    30.1503  -19.4485
            25  O6a O    31.3388  -17.3513
            26  O6a O    36.2326  -18.7495
            27  O6a O    34.9741  -20.8467
            28  C8y C    19.9378  -19.0307
            29  C8x C    18.7488  -19.7301
            30  C8y C    17.4897  -19.0307
            31  C8y C    17.4897  -17.6318
            32  O1a O    16.3007  -16.9323
            33  C8x C    18.7488  -16.9323
            34  C8x C    19.9378  -17.6318
            35  C1b C    16.3007  -19.7301
            36  O1a O    15.1116  -19.0307
            37  C1c C    21.1268  -19.7301
            38  C1b C    22.3859  -19.0307
            39  N1b N    23.5749  -19.7301
            40  C1d C    24.7640  -19.0307
            41  C1a C    26.0230  -19.7301
            42  C1a C    24.7640  -17.6318
            43  C1a C    25.9754  -18.3312
            44  O1a O    21.1268  -21.1290
BOND        43
            1    18  19 1
            2    18  20 1
            3    18  21 1 #Up
            4    19  22 1
            5    19  23 1 #Up
            6    20  24 1
            7    20  25 2
            8    22  26 1
            9    22  27 2
            10    1   2 1
            11    1   3 1
            12    1   4 2
            13    2   5 2
            14    3   6 1
            15    3   7 1 #Down
            16    4   8 1
            17    5   9 1
            18    5  10 1
            19    6  11 1
            20    9  12 1
            21   10  13 1
            22   11  14 1
            23   14  15 1
            24   14  16 1
            25    8   9 2
            26   14  17 1
            27   28  29 1
            28   28  37 1
            29   28  34 2
            30   29  30 2
            31   37  38 1
            32   37  44 1 #Down
            33   34  33 1
            34   30  31 1
            35   30  35 1
            36   38  39 1
            37   31  32 1
            38   35  36 1
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   33  31 2
            43   40  43 1
BRACKET     1    13.6500  -21.8400   13.6500  -15.7500
            1    27.8600  -15.7500   27.8600  -21.8400
            1  2
  ORIGINAL  1    1   2   5   9  12   8   4  10  13   3   6  11  14  15  16  17
            1    7
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44
///
ENTRY       D04704                      Drug
NAME        Levamfetamine succinate (USAN)
FORMULA     C9H13N. C4H6O4
EXACT_MASS  253.1314
MOL_WEIGHT  253.2943
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 5634-40-2
            PubChem: 47206534
            LigandBox: D04704
            NIKKAJI: J244.724J
ATOM        18
            1   C8x C    10.7822  -16.1049
            2   C8x C    10.7822  -17.5053
            3   C8x C    11.9949  -18.2055
            4   C8x C    13.2078  -17.5053
            5   C8y C    13.2078  -16.1049
            6   C8x C    11.9949  -15.4047
            7   C1b C    14.4392  -15.3937
            8   C1c C    15.6448  -16.0896
            9   N1a N    16.8274  -15.4066
            10  C1a C    15.6452  -17.5049
            11  C6a C    25.2710  -15.5388
            12  C1b C    24.0569  -16.2450
            13  O6a O    26.4911  -16.2450
            14  O6a O    25.2710  -14.1436
            15  C1b C    22.8486  -15.5446
            16  C6a C    21.6402  -16.2508
            17  O6a O    20.4260  -15.5505
            18  O6a O    21.6402  -17.6460
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1 #Down
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
///
ENTRY       D04705            Crude     Drug
NAME        Lithospermum root (JP18);
            Macrotomiae radix;
            Lithospermum root (TN)
COMPONENT   Lithospermic acid [CPD:C08745], Lithospermoside [CPD:C17771], Allantoin [CPD:C01551], Shikonin [CPD:C17412], Acetylshikonin [CPD:C17413], Isobutylshikonin [CPD:C17414], beta,beta-Dimethylacrylshikonin [CPD:C17415], Rosmarinate [CPD:C01850], Polysaccharide, beta-Hydroxyisovalerylshikonin, Isovalerylshikonin, alpha-Methyl-n-butylshikonin, Deoxyshikonin, Teracrylshikonin, Androalkannin
SOURCE      Lithospermum erythrorhizon [TAX:34254], Macrotomia euchroma, Macrotomia [TAX:554534]
REMARK      Therapeutic category: 5100
            Product: D04705<JP>
EFFICACY    Wound healing
COMMENT     Boraginaceae (borage family) Lithospermum root
            Major component: Shikonin [CPD:C17412]
            Boraginaceae (borage family) Macrotomia euchroma root
DBLINKS     PubChem: 17398144
///
ENTRY       D04706                      Drug
NAME        Levcycloserine (USAN/INN)
FORMULA     C3H6N2O2
EXACT_MASS  102.0429
MOL_WEIGHT  102.0919
EFFICACY    Antibacterial
DBLINKS     CAS: 339-72-0
            PubChem: 47206535
            ChEBI: 75592
            LigandBox: D04706
            NIKKAJI: J71.275B
ATOM        7
            1   C1x C    41.6500  -27.5100
            2   O2x O    43.0500  -27.5100
            3   N1x N    43.4700  -26.1800
            4   C5x C    42.3500  -25.3400
            5   C1y C    41.2300  -26.1800
            6   O5x O    42.3500  -23.9400
            7   N1a N    39.9000  -25.7600
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     5   7 1 #Down
///
ENTRY       D04707            Mixture   Drug
NAME        Lithospermum root extract, ethyl aminobenzoate, dibucaine hydrochloride, diphenhydramine hydrochloride and cetrimide;
            Borraginol N (TN)
COMPONENT   Lithospermum root extract [DR:D04705], Ethyl aminobenzoate [DR:D00552], Dibucaine hydrochloride [DR:D02220], Diphenhydramine hydrochloride [DR:D00669], Cetrimide [DR:D02164]
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 17398145
///
ENTRY       D04708                      Drug
NAME        Levdobutamine lactobionate (USAN)
FORMULA     C12H22O12. C18H23NO3
EXACT_MASS  659.2789
MOL_WEIGHT  659.676
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01451  beta1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
EFFICACY    Cardiotonic, beta1-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 129388-07-4
            PubChem: 47206536
            LigandBox: D04708
ATOM        46
            1   C8y C     7.8400  -16.0300
            2   C8x C     6.5800  -15.3300
            3   C8x C     7.8400  -17.4300
            4   C1b C     9.0300  -15.3300
            5   C8y C     5.3200  -16.0300
            6   C8x C     6.6500  -18.1300
            7   C1b C    10.2200  -16.0300
            8   C8y C     5.3200  -17.4300
            9   O1a O     4.2000  -15.3300
            10  N1b N    11.4800  -15.3300
            11  O1a O     4.1300  -18.1300
            12  C1c C    12.6700  -16.0300
            13  C1b C    13.8600  -15.3300
            14  C1a C    12.6700  -17.4300
            15  C1b C    15.0500  -16.0300
            16  C8y C    16.3100  -15.3300
            17  C8x C    17.5000  -16.0300
            18  C8x C    16.3100  -13.9300
            19  C8x C    18.6900  -15.3300
            20  C8x C    17.5000  -13.2300
            21  C8y C    18.6900  -13.9300
            22  O1a O    19.9500  -13.2300
            23  C1c C    28.3500  -14.4200
            24  C1c C    29.5400  -13.7900
            25  C1c C    27.1600  -13.7200
            26  C1b C    25.9000  -14.4200
            27  O1a O    24.7100  -13.7200
            28  O1a O    27.1600  -12.3200
            29  C1c C    30.7300  -14.4200
            30  C6a C    31.9900  -13.7200
            31  O6a O    33.1800  -14.4200
            32  O6a O    31.9900  -12.3200
            33  C1y C    27.1600  -16.5900
            34  O2x O    25.9700  -15.8900
            35  C1y C    27.1600  -17.9200
            36  C1y C    24.7800  -16.5900
            37  C1y C    25.9700  -18.6200
            38  O1a O    28.4200  -18.6200
            39  C1y C    24.7800  -17.9200
            40  C1b C    23.5200  -15.8900
            41  O1a O    25.9700  -20.0200
            42  O1a O    23.5200  -18.6200
            43  O1a O    22.3300  -16.5900
            44  O2a O    28.3500  -15.8900
            45  O1a O    29.5400  -12.3200
            46  O1a O    30.7300  -15.8900
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
            24   23  24 1
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   25  28 1 #Up
            29   24  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1
            43   37  39 1
            44   33  44 1 #Up
            45   23  44 1 #Down
            46   24  45 1 #Down
            47   29  46 1 #Down
///
ENTRY       D04709            Mixture   Drug
NAME        Scopolia extract and tannic acid (JP18);
            Scopolia extract and tannic acid (TN)
COMPONENT   Scopolia extract [DR:D04062], Tannic acid [DR:D01959]
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 17398146
///
ENTRY       D04710                      Drug
NAME        Levobetaxolol hydrochloride (USAN);
            Betaxon (TN)
FORMULA     C18H29NO3. HCl
EXACT_MASS  343.1914
MOL_WEIGHT  343.8887
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
EFFICACY    Antiglaucoma, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 116209-55-3
            PubChem: 47206537
            LigandBox: D04710
ATOM        23
            1   O2a O    18.4100  -17.4300
            2   C1b C    19.6700  -16.7300
            3   C1c C    20.8600  -17.4300
            4   C1b C    22.0500  -16.7300
            5   N1b N    23.3100  -17.4300
            6   C1c C    24.5000  -16.7300
            7   C1a C    25.6900  -17.4300
            8   C1a C    24.5000  -15.4000
            9   O1a O    20.8600  -18.8300
            10  C8y C    18.4100  -18.8300
            11  C8x C    17.2200  -19.5300
            12  C8x C    17.2200  -20.9300
            13  C8y C    18.3400  -21.6300
            14  C8x C    19.6000  -20.9300
            15  C8x C    19.6000  -19.5300
            16  C1b C    18.3400  -23.0300
            17  C1b C    17.0800  -23.7300
            18  O2a O    15.8900  -22.9600
            19  C1b C    14.7000  -23.6600
            20  C1y C    13.5100  -22.9600
            21  C1x C    12.1100  -22.9600
            22  C1x C    12.8100  -21.7700
            23  X   Cl   25.5024  -22.6913
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     3   9 1 #Down
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   21  20 1
            22   22  21 1
            23   22  20 1
///
ENTRY       D04711                      Drug
NAME        Cernitin pollen extract (JAN);
            Cernilton;
            Cernilton (TN)
REMARK      Therapeutic category: 2590
            Product: D04711<JP>
EFFICACY    Antidysuria, Prostate diseases agent
DBLINKS     CAS: 8054-43-1
            PubChem: 17398147
///
ENTRY       D04712            Crude     Drug
NAME        Quercus salicina extract (Non-JPS);
            Urocalun (TN)
COMPONENT   Ellagic acid [CPD:C10788]
SOURCE      Quercus salicina [TAX:103488]
REMARK      Therapeutic category: 2590
            Product: D04712<JP>
EFFICACY    Urological agent
COMMENT     promoting of kidney stones and ureteral stones emmition
            Quercus salicina Blume (fagaceae) mature leaf (dried)
DBLINKS     PubChem: 17398148
///
ENTRY       D04713                      Drug
NAME        Levocarnitine propionate hydrochloride (USAN);
            Dromos (TN)
FORMULA     C10H20NO4. Cl
EXACT_MASS  253.1081
MOL_WEIGHT  253.7231
REMARK      ATC code: A16AA01
            Chemical structure group: DG00143
            Product (DG00143): D02176<JP/US> D02030<JP>
EFFICACY    Replenisher (carnitine)
COMMENT     Source of energy substrate in the Krebs cycle (anaplerotic action) and carnitine replenisher for use in the treatment of peripheral arterial disease
DBLINKS     CAS: 119793-66-7
            PubChem: 47206538
            LigandBox: D04713
ATOM        16
            1   C1b C    15.9723  -17.6517
            2   N1d N    17.1233  -18.4209 #+
            3   C1c C    14.7402  -18.2705
            4   C1a C    17.1755  -19.8033
            5   C1a C    18.4421  -18.8547
            6   C1b C    13.5199  -17.6458
            7   O7a O    14.7402  -20.6844
            8   C6a C    12.3688  -18.3978
            9   O6a O    11.1020  -17.7788
            10  O6a O    12.3630  -19.6934
            11  C1a C    18.4642  -17.7268
            12  C7a C    15.9592  -21.3888
            13  C1b C    17.1589  -20.6970
            14  C1a C    18.3741  -21.3995
            15  O6a O    15.9585  -22.8200
            16  X   Cl   17.0800  -15.8200 #-
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 2
///
ENTRY       D04714                      Drug
NAME        Levofuraltadone (USAN/INN)
FORMULA     C13H16N4O6
EXACT_MASS  324.107
MOL_WEIGHT  324.2893
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
            Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
REMARK      Same as: C19267
EFFICACY    Antibacterial, Antiprotozoal
DBLINKS     CAS: 3795-88-8
            PubChem: 47206539
            ChEBI: 82348
            LigandBox: D04714
            NIKKAJI: J8.257K
ATOM        23
            1   C7x C    32.2700  -15.4000
            2   N1y N    32.2700  -16.8000
            3   N2b N    31.0800  -17.5000
            4   C2b C    29.8900  -16.8700
            5   C8y C    28.7000  -17.5000
            6   O2x O    27.5800  -16.7300
            7   C8y C    26.4600  -17.5000
            8   C8x C    26.8800  -18.8300
            9   C8x C    28.2100  -18.8300
            10  N2b N    25.2000  -16.8000 #+
            11  O3a O    24.0100  -17.5000 #-
            12  O3a O    25.2000  -15.4000
            13  C1x C    33.6700  -17.2900
            14  C1y C    34.4400  -16.1000
            15  O7x O    33.6700  -14.9800
            16  C1b C    35.8400  -16.1000
            17  N1y N    36.5400  -14.9100
            18  C1x C    37.9400  -14.9100
            19  C1x C    38.6400  -13.7200
            20  O2x O    37.9400  -12.4600
            21  C1x C    36.5400  -12.4600
            22  C1x C    35.8400  -13.7200
            23  O6a O    31.1500  -14.5600
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17   14  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25    1  23 2
///
ENTRY       D04715                      Drug
NAME        Levoleucovorin calcium (USAN);
            Calcium levofolinate (INN);
            Levofolinate calcium (JAN);
            Fusilev (TN)
FORMULA     C20H21N7O7. Ca
EXACT_MASS  511.1128
MOL_WEIGHT  511.5014
REMARK      Therapeutic category: 3929
            ATC code: V03AF04
            Chemical structure group: DG03003
            Product (DG03003): D04715<US> D11394<US> D11555<JP/US>
EFFICACY    Antidote (antifolate), Antineoplastic (enhancer)
  DISEASE   Osteosarcoma [DS:H00036]
            Colorectal cancer [DS:H00020]
COMMENT     Tetrahydrofolic acid [CPD:C00101] derivative
DBLINKS     CAS: 80433-71-2
            PubChem: 47206540
            LigandBox: D04715
            NIKKAJI: J523.873K
ATOM        35
            1   C1c C    24.1500  -14.7700
            2   C1b C    25.3400  -15.4700
            3   C6a C    24.1500  -13.3700
            4   C8y C     9.6600  -18.9700
            5   N5x N     9.6600  -17.5700
            6   C8y C    10.8500  -16.8700
            7   C8y C    12.0400  -17.5700
            8   C8y C    12.0400  -18.9700
            9   N4x N    10.8500  -19.6700
            10  N1y N    13.3000  -16.8700
            11  C1y C    14.4900  -17.5700
            12  C1x C    14.4900  -18.9700
            13  N1x N    13.3000  -19.6700
            14  O5x O    10.8500  -15.4700
            15  C4a C    13.3000  -15.4700
            16  O4a O    14.4900  -14.7700
            17  N1a N     8.4000  -19.6700
            18  C1b C    15.6800  -16.8700
            19  N1b N    16.8700  -17.5700
            20  C8y C    18.0600  -16.8700
            21  C8x C    18.0600  -15.4700
            22  C8x C    19.3200  -14.7700
            23  C8y C    20.5100  -15.4700
            24  C8x C    20.5100  -16.8700
            25  C8x C    19.3200  -17.5700
            26  C5a C    21.7700  -14.7700
            27  N1b N    22.9600  -15.4700
            28  O5a O    21.7700  -13.3700
            29  O6a O    25.3400  -12.6700 #-
            30  O6a O    22.8900  -12.6700
            31  C1b C    26.5300  -14.7700
            32  C6a C    27.7200  -15.4700
            33  O6a O    28.9100  -14.7700 #-
            34  O6a O    27.7200  -16.8700
            35  Z   Ca   28.0700  -12.6700 #2+
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     4   9 1
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14    6  14 2
            15   10  15 1
            16   15  16 2
            17    4  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   26  27 1
            29   26  28 2
            30    1  27 1
            31    3  29 1
            32    3  30 2
            33    2  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
///
ENTRY       D04716                      Drug
NAME        Levomethadyl acetate (USAN);
            Levacetylmethadol (INN)
FORMULA     C23H31NO2
EXACT_MASS  353.2355
MOL_WEIGHT  353.4977
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08012
            ATC code: N07BC03
            Chemical structure group: DG01000
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1477-40-3
            PubChem: 47206541
            ChEBI: 6441
            LigandBox: D04716
            NIKKAJI: J41.405K
ATOM        26
            1   C8x C    21.8383  -21.8142
            2   C8x C    21.8383  -23.1473
            3   C8x C    23.0311  -23.8490
            4   C8x C    24.2239  -23.1473
            5   C8y C    24.2239  -21.8142
            6   C8x C    23.0311  -21.1125
            7   C8x C    26.6095  -23.1473
            8   C8y C    26.6095  -21.8142
            9   C1d C    25.4167  -21.1125
            10  C8x C    27.7321  -23.8490
            11  C8x C    28.9249  -23.1473
            12  C8x C    28.9249  -21.8142
            13  C8x C    27.7321  -21.1125
            14  C1b C    25.4167  -19.7092
            15  C1c C    26.6095  -19.0778
            16  C1c C    23.3819  -19.9899
            17  C1a C    27.7321  -19.7092
            18  N1c N    26.6095  -17.6745
            19  C1a C    27.7321  -16.9728
            20  C1a C    25.3465  -16.9728
            21  O7a O    23.3819  -18.6568
            22  C1b C    22.1891  -20.6916
            23  C1a C    21.0665  -19.9899
            24  C7a C    22.1891  -17.9551
            25  C1a C    20.9963  -18.6568
            26  O6a O    22.1891  -16.5518
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   15  18 1 #Up
            20   18  19 1
            21   18  20 1
            22   16  21 1 #Down
            23   16  22 1
            24   22  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D04717                      Drug
NAME        Levonantradol hydrochloride (USAN)
FORMULA     C27H35NO4. HCl
EXACT_MASS  473.2333
MOL_WEIGHT  474.032
EFFICACY    Analgesic
TARGET      CNR1 [HSA:1268] [KO:K04277]
DBLINKS     CAS: 70222-86-5
            PubChem: 47206542
            LigandBox: D04717
ATOM        33
            1   C1x C    42.6300  -26.8800
            2   C1y C    42.6300  -28.2800
            3   C1y C    43.8200  -28.9800
            4   C1x C    45.0800  -28.2800
            5   C1x C    45.0800  -26.8800
            6   C1y C    43.8200  -26.1800
            7   C8y C    41.4400  -28.9800
            8   C8y C    41.4400  -30.3800
            9   N1x N    42.6300  -31.0800
            10  C1y C    43.8200  -30.3800
            11  C8y C    40.1800  -28.2800
            12  C8x C    38.9900  -28.9800
            13  C8y C    38.9900  -30.3800
            14  C8x C    40.1800  -31.0800
            15  O1a O    43.8200  -24.7800
            16  C1a C    45.0100  -31.0800
            17  O7a O    40.1800  -26.8800
            18  C7a C    38.9900  -26.1800
            19  C1a C    37.8000  -26.8800
            20  O6a O    38.9900  -24.7800
            21  O2a O    37.8000  -31.0800
            22  C1c C    36.6100  -30.3800
            23  C1b C    35.4200  -31.0800
            24  C1a C    36.6100  -28.9800
            25  C1b C    34.2300  -30.3800
            26  C1b C    33.0400  -31.0800
            27  C8y C    31.8500  -30.3800
            28  C8x C    31.8500  -28.9800
            29  C8x C    30.5900  -28.2800
            30  C8x C    29.4000  -28.9800
            31  C8x C    29.4000  -30.3800
            32  C8x C    30.5900  -31.0800
            33  X   Cl   49.5600  -28.4900
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17    6  15 1 #Down
            18   10  16 1 #Down
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
///
ENTRY       D04718                      Drug
NAME        Levopropoxyphene napsylate (USAN)
FORMULA     C22H29NO2. C10H8O3S. H2O
EXACT_MASS  565.2498
MOL_WEIGHT  565.7202
EFFICACY    Antitussive
DBLINKS     CAS: 55557-30-7
            PubChem: 47206543
            ChEBI: 51176
            LigandBox: D04718
ATOM        40
            1   C8x C    19.8137  -15.5449
            2   C8x C    19.8137  -16.9451
            3   C8x C    21.0039  -17.6452
            4   C8y C    22.2641  -16.9451
            5   C8y C    22.2641  -15.5449
            6   C8x C    21.0039  -14.8447
            7   C8x C    23.4543  -17.6452
            8   C8x C    24.6445  -16.9451
            9   C8y C    24.6445  -15.5449
            10  C8x C    23.4543  -14.8447
            11  S4a S    25.8346  -14.8447
            12  O1d O    27.0948  -14.1446
            13  O1d O    25.1345  -13.6546
            14  O1d O    26.5348  -16.0349
            15  O0  O    22.8942  -19.5355
            16  C8x C    11.6002  -19.2126
            17  C8x C    12.3029  -20.4237
            18  C8x C    13.7031  -20.4206
            19  C8x C    14.4006  -19.2065
            20  C8y C    13.6978  -17.9954
            21  C8x C    12.2976  -17.9984
            22  C8x C    15.8008  -19.2034
            23  C8y C    16.4983  -17.9892
            24  C1b C    15.7954  -16.7781
            25  C1d C    14.3952  -16.7812
            26  C8x C    16.5036  -20.4145
            27  C8x C    17.9038  -20.4114
            28  C8x C    18.6013  -19.1972
            29  C8x C    17.8985  -17.9861
            30  O7a O    13.7100  -15.5999
            31  C7a C    12.3226  -15.6028
            32  C1b C    11.6251  -14.4007
            33  C1a C    10.2224  -14.4036
            34  O6a O    11.6197  -16.8260
            35  C1c C    15.0953  -15.5687
            36  C1a C    16.5230  -15.5691
            37  C1b C    14.3921  -14.3505
            38  N1c N    15.0977  -13.1279
            39  C1a C    16.5228  -13.1283
            40  C1a C    14.3894  -11.9017
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   16  21 1
            22   22  23 1
            23   23  24 1
            24   25  24 1 #Up
            25   25  20 1 #Down
            26   22  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   23  29 2
            31   25  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   31  34 2
            36   25  35 1
            37   35  36 1 #Down
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   38  40 1
///
ENTRY       D04719                      Drug
NAME        Levopropylcillin potassium (USAN)
FORMULA     C18H21N2O5S. K
EXACT_MASS  416.0808
MOL_WEIGHT  416.533
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 4803-44-5
            PubChem: 47206544
            LigandBox: D04719
ATOM        27
            1   C1y C    28.2465  -15.2155
            2   C5x C    28.2465  -16.6197
            3   N1y N    29.6507  -16.6197
            4   C1y C    29.6507  -15.2155
            5   C1y C    30.9846  -17.0409
            6   C1z C    31.8270  -15.9175
            7   S2x S    30.9846  -14.7941
            8   C1a C    32.8100  -16.9004
            9   C1a C    32.8100  -14.9345
            10  C6a C    31.4761  -18.3747
            11  O6a O    32.8800  -18.3747 #-
            12  O6a O    30.6334  -19.4980
            13  N1b N    27.0530  -14.5133
            14  C5a C    25.8595  -15.2155
            15  O5x O    27.0530  -17.3216
            16  O5a O    25.8595  -16.6197
            17  C1c C    24.6406  -14.5182
            18  O2a O    23.4487  -15.2132
            19  C8y C    22.2358  -14.5128
            20  C1b C    24.6346  -13.1539
            21  C8x C    22.2355  -13.0841
            22  C8x C    21.0235  -12.3846
            23  C8x C    19.8119  -13.0845
            24  C8x C    19.8121  -14.5133
            25  C8x C    21.0240  -15.2127
            26  C1a C    25.8449  -12.4480
            27  Z   K    34.3536  -18.4014 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1 #Up
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   20  26 1
///
ENTRY       D04720                      Drug
NAME        Levosimendan (USAN/INN);
            Simdax (TN)
FORMULA     C14H12N6O
EXACT_MASS  280.1073
MOL_WEIGHT  280.2847
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01758  Pimobendan type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01758  Pimobendan type cardiotonic
REMARK      ATC code: C01CX08
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Treatment of congestive heart failure (cardiotonic, positive inotrope, vasodilator)
            Calcium sensitizer
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 141505-33-1
            PubChem: 47206545
            ChEBI: 50567
            LigandBox: D04720
            NIKKAJI: J550.713H
ATOM        21
            1   C8y C    21.3500  -17.5000
            2   C8x C    21.3500  -18.9000
            3   C8x C    20.1600  -19.6000
            4   C8y C    18.9000  -18.9000
            5   C8x C    18.9000  -17.5000
            6   C8x C    20.1600  -16.8000
            7   C2y C    17.7100  -19.6000
            8   N2x N    17.7100  -21.0000
            9   N1x N    16.4500  -21.7000
            10  C5x C    15.2600  -21.0000
            11  C1x C    15.2600  -19.6000
            12  C1y C    16.4500  -18.9000
            13  N1b N    22.5400  -16.8000
            14  O5x O    14.0447  -21.6951
            15  C1a C    16.4328  -17.5001
            16  N2b N    23.7581  -17.4901
            17  C2c C    24.9395  -16.7950
            18  C3b C    26.1449  -17.4780
            19  C3b C    24.9281  -15.4000
            20  N3a N    24.9281  -14.0000
            21  N3a N    27.3573  -18.1780
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    1  13 1
            15   10  14 2
            16   12  15 1 #Up
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   17  19 1
            21   19  20 3
            22   18  21 3
///
ENTRY       D04721                      Drug
NAME        Levotofisopam (USAN/INN)
FORMULA     C22H26N2O4
EXACT_MASS  382.1893
MOL_WEIGHT  382.4528
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
            See Tofisopam [DR:D01254]
            Autonomic instability
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 82059-51-6
            PubChem: 47206546
            LigandBox: D04721
ATOM        28
            1   C2y C    10.2652  -15.3773
            2   C8y C     9.4208  -14.2647
            3   C8y C     9.7569  -12.9042
            4   C1y C    11.0214  -12.3245
            5   N2x N    11.6748  -15.4026
            6   C2y C    12.2783  -12.9485
            7   N2x N    12.5656  -14.3210
            8   C8x C     8.7470  -11.9331
            9   C8y C     7.4014  -12.3223
            10  C8y C     7.0653  -13.6828
            11  C8x C     8.0751  -14.6536
            12  C1a C    13.3253  -12.0115
            13  O2a O     6.3922  -11.3519
            14  C1a C     5.0473  -11.7407
            15  C1a C     4.7112  -13.1012
            16  O2a O     5.7203  -14.0715
            17  C1b C    11.0432  -10.9210
            18  C1a C    12.2796  -10.2325
            19  C8y C     9.5436  -16.5769
            20  C8x C     8.1436  -16.5769
            21  C8y C     7.4436  -17.7894
            22  C8y C     8.1436  -19.0018
            23  C8x C     9.5436  -19.0018
            24  C8x C    10.2436  -17.7894
            25  O2a O     6.0436  -17.7894
            26  C1a C     5.3436  -19.0019
            27  C1a C     6.0436  -20.2143
            28  O2a O     7.4436  -20.2142
BOND        30
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 1
            14    9  13 1
            15   13  14 1
            16   15  16 1
            17   10  16 1
            18    4  17 1 #Down
            19   17  18 1
            20    1  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   21  25 1
            28   25  26 1
            29   27  28 1
            30   22  28 1
///
ENTRY       D04722                      Drug
NAME        Levoxadrol hydrochloride (USAN)
FORMULA     C20H23NO2. HCl
EXACT_MASS  345.1496
MOL_WEIGHT  345.8631
EFFICACY    Anesthetic (local), Smooth muscle relaxant
DBLINKS     CAS: 23257-58-1
            PubChem: 47206547
            LigandBox: D04722
ATOM        24
            1   C8x C    44.4123  -27.8291
            2   C8x C    44.4123  -29.2315
            3   C8x C    43.2203  -29.9327
            4   C8x C    41.9581  -29.2315
            5   C8y C    41.9581  -27.8291
            6   C8x C    43.2203  -27.1279
            7   C8x C    39.5741  -29.2315
            8   C8y C    39.5741  -27.8291
            9   C1z C    40.7661  -27.1279
            10  C8x C    38.3118  -29.9327
            11  C8x C    37.1198  -29.2315
            12  C8x C    37.1198  -27.8291
            13  C8x C    38.3118  -27.1279
            14  O2x O    39.6442  -26.2864
            15  C1x C    40.0649  -24.9543
            16  C1y C    41.4673  -24.9543
            17  O2x O    41.8880  -26.2864
            18  C1y C    42.3087  -23.8323
            19  C1x C    43.7111  -23.8323
            20  N1x N    41.6075  -22.6403
            21  C1x C    42.3087  -21.4483
            22  C1x C    43.7111  -21.4483
            23  C1x C    44.4123  -22.6403
            24  X   Cl   46.2354  -26.2163
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
///
ENTRY       D04723            Mixture   Drug
NAME        Iodine tincture (JP18);
            Iodine tincture (TN)
COMPONENT   Iodine [DR:D00108], Potassium iodine [DR:D01016], (Ethanol [DR:D00068] | Isopropanol [DR:D00137])
REMARK      Therapeutic category: 2612
            ATC code: D08AG03
            Chemical structure group: DG00425
            Product (DG00425): D00108<JP> D04470<JP> D04723<JP>
EFFICACY    Disinfectant (topical)
INTERACTION  
DBLINKS     PubChem: 17398149
///
ENTRY       D04724                      Drug
NAME        Lexipafant (USAN/INN)
FORMULA     C23H30N4O4S
EXACT_MASS  458.1988
MOL_WEIGHT  458.5737
EFFICACY    Platelet activating factor antagonist
TARGET      PTAFR [HSA:5724] [KO:K04279]
DBLINKS     CAS: 139133-26-9
            PubChem: 47206548
            LigandBox: D04724
            NIKKAJI: J615.843I
ATOM        32
            1   C8x C    41.6500  -28.3500
            2   N5x N    41.6500  -29.6800
            3   C8x C    42.8400  -30.3800
            4   C8y C    44.1000  -29.6800
            5   C8y C    44.1000  -28.3500
            6   C8x C    42.8400  -27.6500
            7   N5x N    45.3600  -30.1000
            8   C8y C    46.1300  -29.0500
            9   N4y N    45.3600  -27.9300
            10  C1a C    47.5300  -29.0500
            11  C1b C    45.3600  -26.5300
            12  C8y C    44.1700  -25.8300
            13  C8x C    44.1700  -24.5000
            14  C8x C    42.9800  -23.8000
            15  C8y C    41.7900  -24.5000
            16  C8x C    41.7900  -25.8300
            17  C8x C    42.9800  -26.5300
            18  S4a S    40.6000  -23.8000
            19  N1c N    39.4100  -24.4300
            20  O3c O    41.5800  -22.8200
            21  O3c O    39.6200  -22.8200
            22  C1c C    38.2200  -23.8000
            23  C1a C    39.4100  -25.8300
            24  C1b C    37.0300  -24.4300
            25  C7a C    38.2200  -21.4900
            26  O7a O    37.0300  -20.7900
            27  O6a O    39.4100  -20.7900
            28  C1b C    35.9100  -21.4900
            29  C1a C    34.7200  -20.7900
            30  C1c C    35.9100  -23.8000
            31  C1a C    34.7200  -24.4300
            32  C1a C    35.9100  -22.4000
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   18  21 2
            24   19  22 1
            25   19  23 1
            26   22  24 1
            27   22  25 1 #Up
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   24  30 1
            33   30  31 1
            34   30  32 1
///
ENTRY       D04725                      Drug
NAME        Lexithromycin (USAN/INN)
FORMULA     C38H70N2O13
EXACT_MASS  762.4878
MOL_WEIGHT  762.968
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 53066-26-5
            PubChem: 47206549
            LigandBox: D04725
            NIKKAJI: J378.049J
ATOM        53
            1   C1y C    19.8363  -17.3307
            2   C1z C    19.8363  -15.9865
            3   C1y C    18.6313  -18.0261
            4   O2a O    21.3206  -18.0724
            5   C1x C    18.6313  -15.2912
            6   O1a O    20.8562  -14.9667
            7   C1a C    21.1343  -16.4037
            8   C1y C    18.6313  -19.3702
            9   C1a C    17.8910  -17.0517
            10  C1y C    22.8512  -17.3307
            11  C1y C    18.6313  -13.9005
            12  O2a O    19.3729  -20.7610
            13  C1y C    17.4724  -20.0656
            14  C1y C    23.5465  -18.4896
            15  O2x O    23.5001  -16.1255
            16  C2y C    17.4724  -13.2053
            17  C1a C    19.8363  -13.2053
            18  C1y C    20.3926  -21.8734
            19  C7x C    16.3135  -19.3702
            20  C1a C    17.4724  -21.4561
            21  C1y C    24.8908  -18.4896
            22  O1a O    22.8512  -19.6948
            23  C1y C    24.8908  -16.1255
            24  C1y C    16.3135  -13.9005
            25  N2b N    17.4724  -11.8611
            26  C1x C    20.3926  -23.2176
            27  O2x O    21.5979  -21.1780
            28  O7x O    16.3135  -18.0261
            29  O6a O    15.2474  -20.3437
            30  C1x C    25.5861  -17.3307
            31  N1c N    25.5861  -19.6484
            32  C1a C    25.5397  -14.9204
            33  C1y C    16.3135  -15.2912
            34  C1a C    15.1084  -13.2053
            35  C1z C    21.5979  -23.9128
            36  C1y C    22.8030  -21.8734
            37  C1y C    15.1084  -17.3307
            38  C1a C    26.5595  -21.0389
            39  C1a C    26.9767  -19.6484
            40  C1z C    15.1084  -15.9865
            41  O1a O    17.4724  -15.9865
            42  C1y C    22.8030  -23.2176
            43  O2a O    21.5979  -25.2571
            44  C1a C    23.9619  -21.1780
            45  C1b C    13.9496  -18.0261
            46  C1a C    13.8568  -16.5428
            47  O1a O    13.8568  -15.2912
            48  O1a O    23.9619  -23.9128
            49  C1a C    22.7103  -26.2306
            50  C1a C    13.9259  -19.1385
            51  O2a O    18.7191  -11.1417
            52  C1a C    19.9044  -11.8266
            53  C1a C    23.0903  -24.9628
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   31  38 1
            38   31  39 1
            39   33  40 1
            40   33  41 1 #Up
            41   35  42 1
            42   35  43 1 #Down
            43   36  44 1 #Up
            44   37  45 1 #Down
            45   40  46 1 #Down
            46   40  47 1 #Up
            47   42  48 1 #Down
            48   43  49 1
            49   45  50 1
            50   23  30 1
            51   36  42 1
            52   37  40 1
            53   25  51 1
            54   51  52 1
            55   35  53 1 #Up
///
ENTRY       D04726                      Drug
NAME        Medicinal soap (JP18);
            Medicinal soap (TN)
EFFICACY    Disinfectant (topical), Laxative
COMMENT     Sodium salt of fatty acid
DBLINKS     PubChem: 17398150
///
ENTRY       D04727                      Drug
NAME        Liatermin (USAN/INN)
FORMULA     C1290H2210N420O394S18
EXACT_MASS  30466.078
MOL_WEIGHT  30485.098
SEQUENCE    MSPDKQMAVL PRRERNRQAA AANPENSRGK GRRGQRGKNR GCVLTAIHLN VTDLGLGYET
            KEELIFRYCS GSCDAAETTY DKILKNLSRN RRLVSDKVGQ ACCRPIAFDD DLSFLDDNLV
            YHILRKHSAK RCGCI (Disulfide bridge: 42-103, 69-132, 73-134)
  TYPE      Peptide
EFFICACY    Antiparkinsonian, Dopaminergic neuronal process growth promotor
COMMENT     Treatment of Parkinson's disease
DBLINKS     CAS: 188630-14-0
            PubChem: 47206550
///
ENTRY       D04728                      Drug
NAME        Licostinel (USAN/INN)
FORMULA     C8H3Cl2N3O4
EXACT_MASS  274.9501
MOL_WEIGHT  276.0331
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    NMDA receptor antagonist
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 153504-81-5
            PubChem: 47206551
            LigandBox: D04728
ATOM        17
            1   C8y C    14.1400  -17.6400
            2   C8y C    14.1400  -19.0400
            3   C8x C    15.3524  -19.7400
            4   C8y C    16.5649  -19.0400
            5   C8y C    16.5649  -17.6400
            6   C8y C    15.3524  -16.9400
            7   N4x N    17.7773  -19.7400
            8   C8y C    18.9897  -19.0400
            9   C8y C    18.9897  -17.6400
            10  N4x N    17.7773  -16.9400
            11  O5x O    20.1873  -16.9485
            12  O5x O    20.1873  -19.7315
            13  N2b N    15.3524  -15.5402 #+
            14  X   Cl   12.9276  -16.9400
            15  X   Cl   12.9276  -19.7400
            16  O3a O    14.1232  -14.8304
            17  O3a O    16.8280  -14.4298 #-
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    8  12 2
            14    6  13 1
            15    1  14 1
            16    2  15 1
            17   13  16 2
            18   13  17 1
///
ENTRY       D04730                      Drug
NAME        Lidofenin (USAN/INN);
            Hepato-Scan (TN)
FORMULA     C14H18N2O5
EXACT_MASS  294.1216
MOL_WEIGHT  294.3031
EFFICACY    Diagnostic aid (hepatic function determination)
COMMENT     Methyliminodiacetic acid derivative
DBLINKS     CAS: 59160-29-1
            PubChem: 47206553
            LigandBox: D04730
            NIKKAJI: J11.171F
ATOM        21
            1   C8y C    16.1700  -15.8900
            2   N1b N    17.3600  -15.1900
            3   C8y C    14.9100  -15.1900
            4   C8y C    16.1700  -17.2900
            5   C5a C    18.5500  -15.8900
            6   C8x C    13.7200  -15.8900
            7   C1a C    14.9100  -13.7900
            8   C8x C    14.9100  -17.9900
            9   C1a C    17.3600  -17.9900
            10  C1b C    19.8100  -15.1900
            11  C8x C    13.7200  -17.2900
            12  N1c N    21.0000  -15.8900
            13  C1b C    22.2600  -15.1900
            14  C1b C    21.0000  -17.2900
            15  C6a C    22.2600  -17.9900
            16  O5a O    18.5500  -17.2900
            17  O6a O    23.4500  -17.2900
            18  O6a O    22.2600  -19.3200
            19  C6a C    22.2600  -13.7900
            20  O6a O    23.4724  -13.0900
            21  O6a O    21.0476  -13.0900
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   14  15 1
            15    8  11 1
            16    5  16 2
            17   15  17 1
            18   15  18 2
            19   13  19 1
            20   19  20 1
            21   19  21 2
///
ENTRY       D04732            Mixture   Drug
NAME        Isopropanol and methylated alcohol;
            Alcohol (TN)
COMPONENT   Isopropanol [DR:D00137], (Methylated alcohol | Ethanol [DR:D06542])
REMARK      Therapeutic category: 2615 2619
            Product: D04732<JP>
EFFICACY    Disinfectant (topical)
DBLINKS     PubChem: 17398151
///
ENTRY       D04733                      Drug
NAME        Lidoflazine (USAN/INN);
            Angex (TN)
FORMULA     C30H35F2N3O
EXACT_MASS  491.2748
MOL_WEIGHT  491.6152
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
REMARK      ATC code: C08EX01
EFFICACY    Vasodilator (coronary), Calcium channel blocker
INTERACTION  
DBLINKS     CAS: 3416-26-0
            PubChem: 47206555
            LigandBox: D04733
            NIKKAJI: J7.732A
ATOM        36
            1   C8x C     2.9400  -20.7900
            2   C8y C     2.9400  -22.1900
            3   C8x C     4.1524  -22.8900
            4   C8x C     5.3649  -22.1900
            5   C8y C     5.3649  -20.7900
            6   C8x C     4.1524  -20.0900
            7   C8x C     7.7897  -22.1900
            8   C8y C     7.7897  -20.7900
            9   C1c C     6.5773  -20.0900
            10  C8x C     9.0022  -22.8900
            11  C8y C    10.2146  -22.1900
            12  C8x C    10.2146  -20.7900
            13  C8x C     9.0022  -20.0900
            14  X   F     1.7276  -22.8900
            15  X   F    11.4311  -22.8923
            16  C1b C     6.5773  -18.6900
            17  C1b C     7.7918  -17.9888
            18  C1b C     8.9883  -18.6798
            19  N1y N    10.1751  -17.9946
            20  C1x C    11.3666  -18.6828
            21  C1x C    12.5791  -17.9829
            22  N1y N    12.5793  -16.5829
            23  C1x C    11.3878  -15.8948
            24  C1x C    10.1753  -16.5946
            25  C1b C    13.8041  -15.8758
            26  C5a C    15.0120  -16.5732
            27  N1b N    16.1932  -15.8913
            28  O5a O    15.0123  -17.9896
            29  C8y C    17.3875  -16.5811
            30  C8y C    17.3875  -17.9897
            31  C8x C    18.5999  -18.6898
            32  C8x C    19.8124  -17.9898
            33  C8x C    19.8124  -16.5812
            34  C8y C    18.6000  -15.8811
            35  C1a C    16.1545  -18.7018
            36  C1a C    18.6002  -14.4901
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   30  35 1
            39   34  36 1
///
ENTRY       D04734                      Drug
NAME        Alkyldiaminoethylglycine hydrochloride (JAN);
            Alkylpolyaminoethylglycine hydrochloride;
            Tego (TN)
FORMULA     C6H14N3O2R. HCl
REMARK      Same as: C18370
            Therapeutic category: 2619
            Product: D04734<JP>
EFFICACY    Disinfectant (topical)
COMMENT     R = C8H17 - C16H33
DBLINKS     PubChem: 17398152
            ChEBI: 81709
ATOM        13
            1   R   R    14.4900  -14.9800
            2   N1b N    15.7024  -14.2800
            3   C1b C    16.9149  -14.9800
            4   C1b C    18.1273  -14.2800
            5   N1b N    19.3397  -14.9800
            6   C1b C    20.5522  -14.2800
            7   C1b C    21.7646  -14.9800
            8   N1b N    22.9770  -14.2800
            9   C1b C    24.1895  -14.9800
            10  C6a C    25.4019  -14.2800
            11  O6a O    26.6144  -14.9800
            12  O6a O    25.4019  -12.8800
            13  X   Cl   30.4500  -14.1400
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       D04735                      Drug
NAME        Lifarizine (USAN/INN)
FORMULA     C29H32N4
EXACT_MASS  436.2627
MOL_WEIGHT  436.5912
EFFICACY    Platelet aggregation inhibitor
DBLINKS     CAS: 119514-66-8
            PubChem: 47206556
            ChEBI: 177661
            LigandBox: D04735
            NIKKAJI: J549.418D
ATOM        33
            1   C8x C     7.0000  -20.3700
            2   C8x C     7.0000  -21.7700
            3   C8x C     8.2124  -22.4700
            4   C8x C     9.4249  -21.7700
            5   C8y C     9.4249  -20.3700
            6   C8x C     8.2124  -19.6700
            7   C8x C    11.8497  -21.7700
            8   C8y C    11.8497  -20.3700
            9   C1c C    10.6373  -19.6700
            10  C8x C    13.0622  -22.4700
            11  C8x C    14.2746  -21.7700
            12  C8x C    14.2746  -20.3700
            13  C8x C    13.0622  -19.6700
            14  N1y N    10.6373  -18.2700
            15  C1x C    11.8518  -17.5688
            16  C1x C    11.8518  -16.1688
            17  N1y N    10.6393  -15.4688
            18  C1x C     9.4249  -16.1700
            19  C1x C     9.4249  -17.5700
            20  C1b C    10.6393  -14.0700
            21  C8y C    11.8523  -13.3697
            22  N4x N    12.9880  -14.1843
            23  C8y C    14.1172  -13.3566
            24  N5x N    13.6790  -12.0270
            25  C8y C    12.2790  -12.0328
            26  C1a C    11.5739  -10.8233
            27  C8y C    15.3296  -14.0566
            28  C8x C    15.3296  -15.4700
            29  C8x C    16.5421  -16.1700
            30  C8y C    17.7545  -15.4700
            31  C8x C    17.7545  -14.0566
            32  C8x C    16.5421  -13.3566
            33  C1a C    18.9859  -16.1812
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   21  25 2
            29   25  26 1
            30   23  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   30  33 1
///
ENTRY       D04736                      Drug
NAME        Lifibrate (USAN/INN)
FORMULA     C20H21Cl2NO4
EXACT_MASS  409.0848
MOL_WEIGHT  410.291
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 22204-91-7
            PubChem: 47206557
            LigandBox: D04736
            NIKKAJI: J11.423E
ATOM        27
            1   C8x C    11.3400  -18.2000
            2   C8y C    11.3400  -19.6000
            3   C8x C    12.5524  -20.3000
            4   C8x C    13.7649  -19.6000
            5   C8y C    13.7649  -18.2000
            6   C8x C    12.5524  -17.5000
            7   O2a O    14.9960  -17.4890
            8   C1c C    16.2012  -18.1847
            9   C7a C    17.3835  -17.5019
            10  O2a O    16.2016  -19.5996
            11  C8y C    17.3905  -20.2859
            12  C8x C    17.3909  -21.6997
            13  C8x C    18.6036  -22.3993
            14  C8y C    19.8158  -21.6989
            15  C8x C    19.8153  -20.2851
            16  C8x C    18.6027  -19.5855
            17  X   Cl   10.1276  -20.3000
            18  X   Cl   21.0246  -22.3963
            19  O7a O    18.5775  -18.1912
            20  O6a O    17.3835  -16.1002
            21  C1y C    19.7654  -17.5052
            22  C1x C    20.9565  -18.1929
            23  C1x C    22.1690  -17.4929
            24  N1y N    22.1690  -16.0929
            25  C1x C    20.9779  -15.4052
            26  C1x C    19.7655  -16.1052
            27  C1a C    23.3940  -15.3855
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 1
            19   14  18 1
            20    9  19 1
            21    9  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   24  27 1
///
ENTRY       D04737                      Drug
NAME        Lifibrol (USAN/INN)
FORMULA     C21H26O4
EXACT_MASS  342.1831
MOL_WEIGHT  342.4287
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Hypocholesterolemic, Lipid-lowering agent
INTERACTION  
DBLINKS     CAS: 96609-16-4
            PubChem: 47206558
            ChEBI: 191250
            LigandBox: D04737
            NIKKAJI: J401.558D
ATOM        25
            1   C8y C    24.0042  -19.6709
            2   C8x C    22.7778  -20.3717
            3   C8x C    24.0100  -18.2634
            4   C1b C    25.2246  -20.3834
            5   C8x C    21.5689  -19.6650
            6   C8x C    22.7894  -17.5509
            7   C1b C    26.4511  -19.6767
            8   C8y C    21.5689  -18.2517
            9   C1d C    20.3483  -17.5451
            10  C1a C    19.2038  -16.8327
            11  C1a C    19.6358  -18.6781
            12  C1a C    20.9966  -16.4064
            13  C1c C    27.6667  -20.3799
            14  C1b C    28.8713  -19.6856
            15  O1a O    27.6654  -21.7699
            16  O2a O    30.0529  -20.3691
            17  C8y C    31.2482  -19.6802
            18  C8x C    32.4345  -20.3663
            19  C8x C    33.6475  -19.6673
            20  C8y C    33.6487  -18.2673
            21  C8x C    32.4623  -17.5811
            22  C8x C    31.2494  -18.2802
            23  C6a C    34.8764  -17.5596
            24  O6a O    36.0804  -18.2560
            25  O6a O    34.8772  -16.1701
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13    7  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   20  23 1
            25   23  24 1
            26   23  25 2
///
ENTRY       D04738                      Drug
NAME        Linarotene (USAN/INN)
FORMULA     C23H30N2O2S
EXACT_MASS  398.2028
MOL_WEIGHT  398.5615
EFFICACY    Keratolytic
COMMENT     Carotenoid derivative
DBLINKS     CAS: 127304-28-3
            PubChem: 47206559
            LigandBox: D04738
            NIKKAJI: J561.813D
ATOM        28
            1   C8y C    19.3200  -22.6800
            2   C8y C    19.3200  -24.0800
            3   C1z C    18.1300  -24.7800
            4   C1x C    16.9400  -24.0800
            5   C1x C    16.9400  -22.6800
            6   C1z C    18.1300  -21.9800
            7   C8x C    20.5800  -21.9800
            8   C8y C    21.7700  -22.6800
            9   C8x C    21.7700  -24.0800
            10  C8x C    20.5800  -24.8500
            11  C1a C    17.1500  -21.0000
            12  C1a C    19.1100  -21.0000
            13  C1a C    19.1800  -25.7600
            14  C1a C    17.1500  -25.7600
            15  C2c C    22.9853  -21.9849
            16  N2b N    24.1737  -22.6777
            17  N1b N    25.3701  -21.9935
            18  C8y C    26.5513  -22.6819
            19  C1a C    22.9911  -20.5803
            20  C8x C    26.5455  -24.0799
            21  C8x C    27.7551  -24.7849
            22  C8y C    28.9704  -24.0900
            23  C8x C    28.9762  -22.6920
            24  C8x C    27.7666  -21.9870
            25  S4a S    30.1827  -24.7966
            26  C1a C    31.3951  -25.4966
            27  O3c O    30.8827  -23.5842
            28  O3c O    29.4827  -26.0091
BOND        30
            1     1   7 1
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10   2 1
            6     5   6 1
            7     6   1 1
            8     1   2 2
            9     6  11 1
            10    2   3 1
            11    6  12 1
            12    3   4 1
            13    3  13 1
            14    4   5 1
            15    3  14 1
            16    8  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   15  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1
            28   25  26 1
            29   25  27 2
            30   25  28 2
///
ENTRY       D04739                      Drug
NAME        Linogliride (USAN/INN)
FORMULA     C16H22N4O
EXACT_MASS  286.1794
MOL_WEIGHT  286.3721
REMARK      Chemical structure group: DG02893
EFFICACY    Antidiabetic
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
DBLINKS     CAS: 75358-37-1
            PubChem: 47206560
            LigandBox: D04739
            NIKKAJI: J32.882K
ATOM        21
            1   C8x C    25.8841  -14.3270
            2   C8x C    25.8841  -15.7253
            3   C8x C    27.0950  -16.4245
            4   C8x C    28.3060  -15.7253
            5   C8y C    28.3060  -14.3270
            6   C8x C    27.0950  -13.6278
            7   N2b N    29.5357  -13.6169
            8   C2c C    30.7394  -14.3117
            9   N2b N    31.9203  -13.6297
            10  N1y N    30.7398  -15.7249
            11  C1x C    29.5055  -16.4385
            12  C1x C    29.5062  -17.8368
            13  O2x O    30.7176  -18.5354
            14  C1x C    31.9520  -17.8218
            15  C1x C    31.9512  -16.4235
            16  C2y C    33.1129  -14.3182
            17  C1x C    33.0794  -15.7223
            18  C1x C    34.4026  -16.1916
            19  C1x C    35.2578  -15.0784
            20  N1y N    34.4633  -13.9209
            21  C1a C    34.9256  -12.6186
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    9  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   20  21 1
///
ENTRY       D04740                      Drug
NAME        Linogliride fumarate (USAN)
FORMULA     C16H22N4O. C4H4O4
EXACT_MASS  402.1903
MOL_WEIGHT  402.4442
REMARK      Chemical structure group: DG02893
EFFICACY    Antidiabetic
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
DBLINKS     CAS: 78782-47-5
            PubChem: 47206561
            LigandBox: D04740
            NIKKAJI: J410.884A
ATOM        29
            1   C6a C    34.9775  -16.0992
            2   C2b C    36.1886  -16.8012
            3   O6a O    33.7665  -16.8012
            4   O6a O    34.9775  -14.7011
            5   C2b C    37.4053  -16.0992
            6   C6a C    38.6163  -16.8012
            7   O6a O    39.8273  -16.0992
            8   O6a O    38.6163  -18.1993
            9   C8x C    22.3106  -15.0251
            10  C8x C    22.3106  -16.4232
            11  C8x C    23.5214  -17.1223
            12  C8x C    24.7322  -16.4232
            13  C8y C    24.7322  -15.0251
            14  C8x C    23.5214  -14.3260
            15  N2b N    25.9617  -14.3151
            16  C2c C    27.1653  -15.0098
            17  N2b N    28.3460  -14.3279
            18  N1y N    27.1657  -16.4228
            19  C1x C    25.9315  -17.1363
            20  C1x C    25.9322  -18.5344
            21  O2x O    27.1435  -19.2329
            22  C1x C    28.3777  -18.5194
            23  C1x C    28.3769  -17.1213
            24  C2y C    29.5384  -15.0163
            25  C1x C    29.5407  -16.4206
            26  C1x C    30.8755  -16.8552
            27  C1x C    31.7013  -15.7202
            28  N1y N    30.8770  -14.5840
            29  C1a C    31.3051  -13.2703
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   18  23 1
            24   17  24 2
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   24  28 1
            30   28  29 1
///
ENTRY       D04741                      Drug
NAME        Linopirdine (USAN/INN)
FORMULA     C26H21N3O
EXACT_MASS  391.1685
MOL_WEIGHT  391.4644
REMARK      Same as: C13780
            ATC code: N06BX09
EFFICACY    Dementia therapeutic agent
COMMENT     Alzheimer's disease treatment (cognition enhancer)
DBLINKS     CAS: 105431-72-9
            PubChem: 47206562
            ChEBI: 34823
            PDB-CCD: FCC
            LigandBox: D04741
            NIKKAJI: J399.573I
ATOM        30
            1   C8x C    29.7229  -17.0622
            2   C8x C    29.7229  -18.4429
            3   C8x C    30.9183  -19.1332
            4   C8y C    32.1140  -18.4429
            5   C8y C    32.1140  -17.0622
            6   C8x C    30.9183  -16.3720
            7   N1y N    33.4271  -18.8696
            8   C5x C    34.2386  -17.7526
            9   C1z C    33.4271  -16.6356
            10  O5x O    35.6132  -17.7526
            11  C8y C    33.8476  -20.1645
            12  C8x C    35.2250  -20.1645
            13  C8x C    33.1589  -21.3574
            14  C8x C    33.8476  -22.5502
            15  C8x C    35.2250  -22.5502
            16  C8x C    35.9137  -21.3574
            17  C1b C    34.4170  -15.6457
            18  C1b C    32.4371  -15.6457
            19  C8y C    32.4371  -14.2457
            20  C8x C    33.6145  -13.5665
            21  C8x C    33.6150  -12.1665
            22  N5x N    32.4028  -11.4660
            23  C8x C    31.2254  -12.1453
            24  C8x C    31.2249  -13.5453
            25  C8y C    35.8170  -15.6457
            26  C8x C    36.5376  -16.8938
            27  C8x C    37.9376  -16.8939
            28  N5x N    38.6376  -15.6815
            29  C8x C    37.9171  -14.4334
            30  C8x C    36.5171  -14.4333
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    7  11 1
            13   11  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 2
            19    9  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   17  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
///
ENTRY       D04742                      Drug
NAME        Liothyronine I 125 (USAN);
            Triomet-125 (TN)
FORMULA     C15H12I3NO4
EXACT_MASS  644.7905
MOL_WEIGHT  650.9735
EFFICACY    Radioactive agent
DBLINKS     CAS: 24359-14-6
            PubChem: 47206563
            LigandBox: D04742
            NIKKAJI: J16.720G
ATOM        23
            1   C8y C    26.3138  -19.0578
            2   O2a O    27.5306  -19.7564
            3   C8y C    25.1144  -19.7564
            4   C8y C    26.3138  -17.6605
            5   C8y C    28.7415  -20.4608
            6   C8x C    23.8977  -19.0578
            7   X   I    25.1144  -21.1537
            8   C8x C    25.1144  -16.9561
            9   X   I    27.5306  -16.9561
            10  C8x C    29.9583  -19.7564
            11  C8x C    28.7415  -21.8581
            12  C8y C    23.8977  -17.6605
            13  C8y C    31.1694  -20.4608
            14  C8x C    29.9583  -22.5568
            15  C1b C    22.6866  -16.9561
            16  C8y C    31.1694  -21.8581
            17  X   I    32.3803  -19.7564
            18  C1c C    21.4698  -17.6605
            19  O1a O    32.3803  -22.5568
            20  C6a C    20.2589  -16.9561
            21  N1a N    21.4698  -19.0578
            22  O6a O    19.0421  -17.6605
            23  O6a O    20.2589  -15.5588
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2
///
ENTRY       D04743                      Drug
NAME        Liothyronine I 131 (USAN);
            Triomet-131 (TN)
FORMULA     C15H12I3NO4
EXACT_MASS  662.795
MOL_WEIGHT  650.9735
EFFICACY    Radioactive agent
DBLINKS     CAS: 20196-64-9
            PubChem: 47206564
            LigandBox: D04743
            NIKKAJI: J14.681A
ATOM        23
            1   C8y C    17.6400  -19.3900
            2   O2a O    18.8300  -20.0900
            3   C8y C    16.4500  -20.0900
            4   C8y C    17.6400  -17.9900
            5   C8y C    20.0900  -20.7900
            6   C8x C    15.1900  -19.3900
            7   X   I    16.4500  -21.4900
            8   C8x C    16.4500  -17.2900
            9   X   I    18.8300  -17.2900
            10  C8x C    21.2800  -20.0900
            11  C8x C    20.0900  -22.1900
            12  C8y C    15.1900  -17.9900
            13  C8y C    22.4700  -20.7900
            14  C8x C    21.2800  -22.8900
            15  C1b C    14.0000  -17.2900
            16  C8y C    22.4700  -22.1900
            17  X   I    23.7300  -20.0900
            18  C1c C    12.8100  -17.9900
            19  O1a O    23.7300  -22.8900
            20  C6a C    11.5500  -17.2900
            21  N1a N    12.8100  -19.3900
            22  O6a O    10.3600  -17.9900
            23  O6a O    11.5500  -15.8900
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2
///
ENTRY       D04744            Mixture   Drug
NAME        Sodium thiosulfate and ethanol;
            Hypoethanol (TN)
COMPONENT   Sodium thiosulfate [DR:D01091], (Ethanol added Geraniol (flavor) | Ethanol [DR:D06542])
REMARK      Therapeutic category: 2619
            Product: D04744<JP>
EFFICACY    Disinfectant (topical)
DBLINKS     PubChem: 17398153
///
ENTRY       D04745                      Drug
NAME        Alkylpolyaminoethylglycine hydrochloride (JAN)
EFFICACY    Disinfectant
COMMENT     Component of Obanol (TN)
DBLINKS     PubChem: 17398154
///
ENTRY       D04746                      Drug
NAME        Lisadimate (USAN/INN)
FORMULA     C10H13NO4
EXACT_MASS  211.0845
MOL_WEIGHT  211.2145
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 136-44-7
            PubChem: 47206565
            LigandBox: D04746
            NIKKAJI: J49.708H
ATOM        15
            1   C8x C    11.1300  -17.5700
            2   C8y C    11.1300  -16.1700
            3   C8x C    12.3200  -15.4700
            4   C8x C    13.5800  -16.1700
            5   C8y C    13.5800  -17.5700
            6   C8x C    12.3200  -18.2700
            7   N1a N     9.9400  -15.4700
            8   C7a C    14.7700  -18.2700
            9   O7a O    15.9600  -17.5700
            10  O6a O    14.7700  -19.6700
            11  C1b C    17.1781  -18.2601
            12  C1c C    18.3595  -17.5650
            13  C1b C    19.5649  -18.2480
            14  O1a O    20.7361  -17.5591
            15  O1a O    18.3481  -16.1700
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 1
///
ENTRY       D04747                      Drug
NAME        Lisdexamfetamine dimesylate (USAN);
            Lisdexamfetamine mesilate (JAN);
            Vyvanse (TN);
            Elvanse (TN)
FORMULA     C15H25N3O. (CH4SO3)2
EXACT_MASS  455.176
MOL_WEIGHT  455.5898
REMARK      Therapeutic category: 1179
            ATC code: N06BA12
            Chemical structure group: DG00973
            Product (DG00973): D04747<JP/US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
            Binge eating disorder [DS:H01703]
COMMENT     Treatment of attention deficit hyperactivity disorder (ADHD)
            Active form of prodrug: Dextroamphetamine [DR:D03740]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 608137-33-3
            PubChem: 47206566
            LigandBox: D04747
ATOM        29
            1   C8x C     1.7500   -5.6700
            2   C8x C     1.7500   -7.0700
            3   C8x C     2.9624   -7.7700
            4   C8x C     4.1749   -7.0700
            5   C8y C     4.1749   -5.6700
            6   C8x C     2.9624   -4.9700
            7   C1b C     5.4060   -4.9590
            8   C1c C     6.6112   -5.6547
            9   N1b N     7.7935   -4.9719
            10  C1a C     6.6116   -7.0696
            11  C5a C     8.9875   -5.6612
            12  C1c C    10.1754   -4.9752
            13  O5a O     8.9877   -7.0697
            14  C1b C    11.3665   -5.6629
            15  C1b C    12.5559   -4.9761
            16  C1b C    13.7462   -5.6634
            17  C1b C    14.9361   -4.9763
            18  N1a N    16.1262   -5.6635
            19  N1a N    10.1755   -3.5702
            20  S4a S    22.2859   -5.9458
            21  C1a C    20.8827   -5.9458
            22  O1d O    23.6891   -5.9458
            23  O1d O    22.2859   -4.5426
            24  O1d O    22.2859   -7.3491
            25  S4a S    22.2859   -5.9458
            26  C1a C    20.8827   -5.9458
            27  O1d O    23.6891   -5.9458
            28  O1d O    22.2859   -4.5426
            29  O1d O    22.2859   -7.3491
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1 #Up
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  19 1 #Up
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   20  24 2
            24   25  26 1
            25   25  27 1
            26   25  28 2
            27   25  29 2
BRACKET     1    18.9700   -7.9100   18.9700   -3.5700
            1    25.2000   -3.5700   25.2000   -7.9100
            1  2
  ORIGINAL  1   20  21  22  23  24
  REPEAT    1   25  26  27  28  29
///
ENTRY       D04748                      Drug
NAME        Lisofylline (USAN/INN);
            ProTec (TN)
FORMULA     C13H20N4O3
EXACT_MASS  280.1535
MOL_WEIGHT  280.3229
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
            Respiratory system agent
             DG01616  Xanthine derivative
EFFICACY    Immunomodulator
TARGET      IL12 [HSA:3592 3593] [KO:K05406 K05425]
INTERACTION  
DBLINKS     CAS: 100324-81-0
            PubChem: 47206567
            ChEBI: 143527
            LigandBox: D04748
ATOM        20
            1   C8y C    37.8781  -24.9679
            2   C8y C    37.8781  -26.3931
            3   C8y C    39.0813  -24.2611
            4   N4y N    36.5754  -24.5357
            5   N4y N    39.0813  -27.0767
            6   N5x N    36.5754  -26.8254
            7   N4y N    40.3022  -24.9971
            8   O5x O    39.0813  -22.8825
            9   C8x C    35.7576  -25.6922
            10  C1a C    36.1374  -23.2096
            11  C8y C    40.3022  -26.3406
            12  C1a C    39.0813  -28.5077
            13  C1b C    41.5170  -24.3078
            14  O5x O    41.5522  -27.0416
            15  C1b C    42.7205  -25.0030
            16  C1b C    43.9296  -24.3021
            17  C1b C    45.1329  -25.0030
            18  C1c C    46.3419  -24.3021
            19  C1a C    47.5511  -25.0030
            20  O1a O    46.3412  -22.8713
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    6   9 2
            20    7  11 1
            21   18  20 1 #Down
///
ENTRY       D04749                      Drug
NAME        Lithium citrate (USP);
            Lithonate (TN)
FORMULA     C6H5O7. 4H2O. 3Li
EXACT_MASS  282.0938
MOL_WEIGHT  281.9838
REMARK      ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
INTERACTION  
DBLINKS     CAS: 6080-58-6
            PubChem: 47206568
            ChEBI: 64754
            LigandBox: D04749
            NIKKAJI: J2.516.490C
ATOM        20
            1   C1d C    37.1061  -25.5140
            2   C1b C    35.8949  -26.2103
            3   C1b C    38.3173  -26.2043
            4   C6a C    37.7965  -24.2969
            5   O1a O    36.3980  -24.2969
            6   C6a C    34.6895  -25.5198
            7   C6a C    38.3056  -27.6029
            8   O6a O    37.0885  -23.0800 #-
            9   O6a O    39.2008  -24.2969
            10  O6a O    33.4785  -26.2220 #-
            11  O6a O    34.7478  -24.1215
            12  O6a O    39.5168  -28.3049 #-
            13  O6a O    37.0885  -28.2990
            14  Z   Li   41.3692  -28.2795 #+
            15  O0  O    48.2988  -26.3895
            16  Z   Li   36.9600  -21.5600 #+
            17  Z   Li   31.5700  -26.2500 #+
            18  O0  O    48.2988  -26.3895
            19  O0  O    48.2988  -26.3895
            20  O0  O    48.2988  -26.3895
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
BRACKET     1    45.8500  -27.0900   45.8500  -25.3400
            1    49.1400  -25.3400   49.1400  -27.0900
            1  4
  ORIGINAL  1   15
  REPEAT    1   18  19  20
///
ENTRY       D04750                      Drug
NAME        Lithium hydroxide (USP)
FORMULA     LiHO. H2O
EXACT_MASS  42.0293
MOL_WEIGHT  41.9636
REMARK      ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
INTERACTION  
DBLINKS     CAS: 1310-66-3
            PubChem: 47206569
            NIKKAJI: J550.726J
ATOM        3
            1   Z   Li   11.1300  -12.4600
            2   O1a O    12.5300  -12.4600
            3   O0  O    16.9400  -12.3200
BOND        1
            1     1   2 1
///
ENTRY       D04751                      Drug
NAME        Lixazinone sulfate (USAN)
FORMULA     C21H28N4O3. H2SO4. H2O
EXACT_MASS  500.1941
MOL_WEIGHT  500.5658
CLASS       Cardiovascular agent
             DG01507  Phosphodiesterase III inhibitor
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 101626-67-9
            PubChem: 47206570
            LigandBox: D04751
ATOM        34
            1   C8x C    12.5300   -3.6400
            2   C8y C    12.5300   -5.0400
            3   C8x C    13.7424   -5.7400
            4   C8y C    14.9549   -5.0400
            5   C8y C    14.9549   -3.6400
            6   C8x C    13.7424   -2.9400
            7   C1x C    16.1673   -5.7400
            8   N1y N    17.3797   -5.0400
            9   C2y C    17.3797   -3.6400
            10  N2x N    16.1673   -2.9400
            11  C1x C    18.7112   -5.4726
            12  C5x C    19.5341   -4.3400
            13  N1x N    18.7112   -3.2074
            14  O5x O    20.9300   -4.3400
            15  O2a O    11.3176   -5.7400
            16  C1b C    10.1221   -5.0496
            17  C1b C     8.9347   -5.7351
            18  C1b C     7.7435   -5.0471
            19  C5a C     6.5540   -5.7338
            20  N1c N     5.3639   -5.0465
            21  C1y C     4.1738   -5.7335
            22  O5a O     6.5538   -7.1398
            23  C1a C     5.3639   -3.6402
            24  C1x C     2.9840   -5.0463
            25  C1x C     1.7714   -5.7461
            26  C1x C     1.7712   -7.1461
            27  C1x C     2.9611   -7.8333
            28  C1x C     4.1736   -7.1335
            29  S4a S    12.5948   -9.4641
            30  O1d O    14.0046   -9.4641
            31  O1d O    11.1850   -9.4342
            32  O1d O    12.5880  -10.8739
            33  O1d O    12.5985   -8.0543
            34  O0  O    18.5801   -9.3886
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   12  14 2
            17    2  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   19  22 2
            25   20  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  28 1
            32   29  30 1
            33   29  31 1
            34   29  32 2
            35   29  33 2
///
ENTRY       D04752                      Drug
NAME        Lixivaptan (USAN/INN)
FORMULA     C27H21ClFN3O2
EXACT_MASS  473.1306
MOL_WEIGHT  473.9259
CLASS       Cardiovascular agent
             DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
EFFICACY    Diuretic, Vasopressin V2 receptor antagonist
COMMENT     Treatment of nonhypovolemic hyponatremia
TARGET      AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     CAS: 168079-32-1
            PubChem: 47206571
            LigandBox: D04752
ATOM        34
            1   C1x C    13.2934   -9.4594
            2   C8y C    12.4513   -8.3498
            3   N4y N    12.7865   -6.9930
            4   C1x C    14.0475   -6.4149
            5   N1y N    14.6992   -9.4846
            6   C8y C    15.3011   -7.0372
            7   C8y C    15.5876   -8.4059
            8   C8x C    16.9188   -8.8430
            9   C8x C    17.9630   -7.9086
            10  C8x C    17.6766   -6.5399
            11  C8x C    16.3452   -6.1028
            12  O5a O    14.6557  -11.9091
            13  C5a C    15.3773  -10.7094
            14  C8x C    11.5997   -6.2549
            15  C8x C    10.5310   -7.1556
            16  C8x C    11.0573   -8.3102
            17  C8y C    16.7998  -10.7349
            18  C8y C    17.4998  -11.9474
            19  C8x C    18.8998  -11.9474
            20  C8y C    19.5998  -10.7349
            21  C8x C    18.8998   -9.5225
            22  C8x C    17.4998   -9.5225
            23  X   Cl   16.7899  -13.1766
            24  N1b N    20.9998  -10.7349
            25  C5a C    21.6891  -11.9287
            26  O5a O    21.0042  -13.1149
            27  C8y C    23.0891  -11.9287
            28  C8y C    23.7796  -13.1240
            29  C8x C    25.1796  -13.1237
            30  C8x C    25.8793  -11.9111
            31  C8y C    25.1888  -10.7157
            32  C8x C    23.7888  -10.7161
            33  C1a C    23.0997  -14.3023
            34  X   F    25.8938   -9.4940
BOND        38
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13   12  13 2
            14    5  13 1
            15    3  14 1
            16   14  15 2
            17   15  16 1
            18    2  16 2
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   18  23 1
            27   20  24 1
            28   24  25 1
            29   25  26 2
            30   25  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   28  33 1
            38   31  34 1
///
ENTRY       D04753            Mixture   Drug
NAME        Chloramphenicol, fradiomycin sulfate and prednisolone;
            Chlomy-P (TN)
COMPONENT   Chloramphenicol [DR:D00104], Fradiomycin sulfate [DR:D01618], Prednisolone [DR:D00472]
REMARK      Therapeutic category: 2639
            ATC code: D07CA03
            Product: D04753<JP>
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398155
///
ENTRY       D04754                      Drug
NAME        Lobendazole (USAN/INN)
FORMULA     C10H11N3O2
EXACT_MASS  205.0851
MOL_WEIGHT  205.2132
EFFICACY    Anthelmintic (veterinary)
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 6306-71-4
            PubChem: 47206572
            LigandBox: D04754
            NIKKAJI: J9.596F
ATOM        15
            1   C8x C    13.5377  -15.9995
            2   C8x C    13.5377  -17.4058
            3   C8x C    14.7331  -18.1089
            4   C8y C    15.9987  -17.4058
            5   C8y C    15.9987  -15.9995
            6   C8x C    14.7331  -15.2964
            7   N5x N    17.3347  -17.8276
            8   C8y C    18.1082  -16.7027
            9   N4x N    17.3347  -15.5776
            10  N1b N    19.5144  -16.7027
            11  C7a C    20.2251  -17.9452
            12  O6a O    19.5323  -19.1337
            13  O7a O    21.6297  -17.9511
            14  C1b C    22.3113  -19.1430
            15  C1a C    23.7295  -19.0792
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
///
ENTRY       D04755            Mixture   Drug
NAME        Bacitracin and fradiomycin sulfate;
            Baramycin (TN)
COMPONENT   Bacitracin [DR:D00128], Fradiomycin sulfate [DR:D01618]
REMARK      Therapeutic category: 2639
            Product: D04755<JP>
EFFICACY    Antibacterial
DBLINKS     PubChem: 17398156
///
ENTRY       D04756            Mixture   Drug
NAME        Fradiomycin sulfate and trypsin, crystallized;
            Francetin T (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Trypsin, cystallized [DR:D00056]
EFFICACY    Antibacterial
DBLINKS     PubChem: 17398157
///
ENTRY       D04757                      Drug
NAME        Lobucavir (USAN/INN)
FORMULA     C11H15N5O3
EXACT_MASS  265.1175
MOL_WEIGHT  265.2685
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HBV reverse transcriptase [KO:K21037]
            HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 127759-89-1
            PubChem: 47206573
            LigandBox: D04757
            NIKKAJI: J302.386I
ATOM        19
            1   C1y C    22.6854  -17.4652
            2   C1x C    22.7115  -18.8749
            3   C1y C    21.3096  -18.8696
            4   C1y C    21.2834  -17.5299
            5   N4x N    27.6564  -14.5576
            6   C8y C    27.6484  -15.9509
            7   N5x N    26.3905  -16.6403
            8   C8y C    25.2103  -15.9370
            9   C8y C    25.2182  -14.5437
            10  C8y C    26.4065  -13.8539
            11  N4y N    23.8843  -16.3473
            12  C8x C    23.0548  -15.2280
            13  N5x N    23.8975  -14.0485
            14  O5x O    26.4148  -12.3909
            15  N1a N    28.8287  -16.6543
            16  C1b C    20.3086  -19.9251
            17  C1b C    20.2901  -16.5604
            18  O1a O    18.9393  -19.5461
            19  O1a O    18.9492  -16.8981
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15   10  14 2
            16    6  15 1
            17    1  11 1 #Down
            18    3  16 1 #Down
            19    4  17 1 #Up
            20   16  18 1
            21   17  19 1
///
ENTRY       D04758                      Drug
NAME        Lodelaben (USAN/INN)
FORMULA     C25H41ClO3
EXACT_MASS  424.2744
MOL_WEIGHT  425.0442
EFFICACY    Anti-inflammatory, Emphysema therapy adjunct
COMMENT     Anti-arthritic
DBLINKS     CAS: 111149-90-7
            PubChem: 47206574
            LigandBox: D04758
            NIKKAJI: J653.650F
ATOM        29
            1   C8y C    21.1798  -16.4795
            2   C8y C    21.1798  -17.8821
            3   C8x C    22.3944  -18.5833
            4   C8x C    23.6090  -17.8821
            5   C8y C    23.6090  -16.4795
            6   C8x C    22.3944  -15.7782
            7   C1c C    24.8423  -15.7672
            8   C6a C    19.9652  -18.5833
            9   O6a O    18.7675  -17.8917
            10  O6a O    19.9651  -19.9857
            11  X   Cl   19.9652  -15.7782
            12  C1b C    26.0497  -16.4642
            13  O1a O    24.8420  -14.3759
            14  C1b C    27.2341  -15.7801
            15  C1a C    28.9152  -16.4795
            16  C1b C    26.0497  -16.4642
            17  C1b C    27.2341  -15.7801
            18  C1b C    26.0497  -16.4642
            19  C1b C    27.2341  -15.7801
            20  C1b C    26.0497  -16.4642
            21  C1b C    27.2341  -15.7801
            22  C1b C    26.0497  -16.4642
            23  C1b C    27.2341  -15.7801
            24  C1b C    26.0497  -16.4642
            25  C1b C    27.2341  -15.7801
            26  C1b C    26.0497  -16.4642
            27  C1b C    27.2341  -15.7801
            28  C1b C    26.0497  -16.4642
            29  C1b C    27.2341  -15.7801
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    1  11 1
            12    7  13 1
            13    7  12 1
            14   12  14 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  15 1
BRACKET     1    25.9000  -17.2200   25.9000  -15.4000
            1    27.3700  -15.4000   27.3700  -17.2200
            1  8
  ORIGINAL  1   12  14
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D04759                      Drug
NAME        Lodenosine (USAN)
FORMULA     C10H12FN5O2
EXACT_MASS  253.0975
MOL_WEIGHT  253.233
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 110143-10-7
            PubChem: 47206575
            LigandBox: D04759
            NIKKAJI: J274.986F
ATOM        18
            1   N4y N    41.1600  -21.8400
            2   C8y C    42.1400  -22.6800
            3   C1y C    39.8300  -22.2600
            4   C8x C    41.7900  -20.5100
            5   C8y C    43.4700  -21.9100
            6   N5x N    42.1400  -24.0800
            7   O2x O    38.7100  -21.4200
            8   C1y C    39.4100  -23.5200
            9   N5x N    43.1900  -20.6500
            10  C8y C    44.6600  -22.6100
            11  C8x C    43.3300  -24.8500
            12  C1y C    37.5900  -22.1900
            13  C1x C    38.0100  -23.5200
            14  N5x N    44.6600  -24.0800
            15  N1a N    45.8500  -21.9100
            16  C1b C    36.3300  -21.7700
            17  O1a O    35.2100  -22.6100
            18  X   F    40.2286  -24.6557
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   16  17 1
            17    5   9 1
            18   11  14 1
            19   12  13 1
            20    8  18 1 #Up
///
ENTRY       D04760                      Drug
NAME        Lodoxamide ethyl (USAN)
FORMULA     C15H14ClN3O6
EXACT_MASS  367.0571
MOL_WEIGHT  367.7412
REMARK      ATC code: S01GX05
            Chemical structure group: DG01143
            Product (DG01143): D04762<US>
EFFICACY    Antiallergic, Antiasthmatic
DBLINKS     CAS: 53882-13-6
            PubChem: 47206576
            LigandBox: D04760
            NIKKAJI: J10.846D
ATOM        25
            1   C8x C    20.3000  -17.5000
            2   C8y C    20.3000  -18.9000
            3   C8y C    21.5124  -19.6000
            4   C8y C    22.7249  -18.9000
            5   C8x C    22.7249  -17.5000
            6   C8y C    21.5124  -16.8000
            7   N1b N    19.0876  -19.6000
            8   N1b N    23.9560  -19.6110
            9   C3b C    21.5124  -15.4002
            10  N3a N    21.5124  -14.0002
            11  C5a C    17.8921  -18.9096
            12  C7a C    16.7047  -19.5951
            13  O5a O    17.8920  -17.5003
            14  O7a O    15.5135  -18.9071
            15  O6a O    16.7045  -20.9998
            16  C1b C    14.3240  -19.5938
            17  C1a C    13.1339  -18.9065
            18  C5a C    25.1612  -18.9153
            19  C7a C    26.3435  -19.5981
            20  O5a O    25.1616  -17.5004
            21  O7a O    27.5375  -18.9088
            22  O6a O    26.3435  -20.9998
            23  C1b C    28.7254  -19.5948
            24  C1a C    29.9165  -18.9071
            25  X   Cl   21.5124  -20.9998
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     6   9 1
            10    9  10 3
            11    7  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18    8  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22   19  22 2
            23   21  23 1
            24   23  24 1
            25    3  25 1
///
ENTRY       D04761            Mixture   Drug
NAME        d-Camphor and ethanol;
            Camphor (TN)
COMPONENT   d-Camphor [DR:D06392], (Ethanol [DR:D00068] | Methylated alcohol)
EFFICACY    Analgesic, Anti-inflammatory, Antipruritic
INTERACTION  
DBLINKS     PubChem: 17398158
///
ENTRY       D04762                      Drug
NAME        Lodoxamide tromethamine (USAN);
            Alomide (TN)
FORMULA     C11H6ClN3O6. (C4H11NO3)2
EXACT_MASS  553.1423
MOL_WEIGHT  553.9049
REMARK      ATC code: S01GX05
            Chemical structure group: DG01143
            Product (DG01143): D04762<US>
EFFICACY    Antiallergic, Antiasthmatic
COMMENT     Treatment of the ocular disorders referred to by the terms vernal keratoconjunctivitis, vernal conjunctivitis, and vernal keratitis
DBLINKS     CAS: 63610-09-3
            PubChem: 47206577
            LigandBox: D04762
            NIKKAJI: J447.390F
ATOM        37
            1   C8x C     9.3510   -5.9757
            2   C8y C     9.3510   -7.3834
            3   C8y C    10.5701   -8.0872
            4   C8y C    11.7892   -7.3834
            5   C8x C    11.7892   -5.9757
            6   C8y C    10.5701   -5.2719
            7   N1b N     8.1320   -8.0872
            8   N1b N    13.0270   -8.0983
            9   C3b C    10.5701   -3.8644
            10  N3a N    10.5701   -2.4568
            11  C5a C     6.9300   -7.3930
            12  C6a C     5.7361   -8.0823
            13  O5a O     6.9299   -5.9760
            14  O6a O     4.5384   -7.3905
            15  O6a O     5.7359   -9.4947
            16  C5a C    14.2388   -7.3988
            17  C6a C    15.4276   -8.0853
            18  O5a O    14.2392   -5.9761
            19  O6a O    16.6281   -7.3922
            20  O6a O    15.4276   -9.4947
            21  X   Cl   10.5701   -9.4947
            22  C1d C    22.5835   -6.4749
            23  C1b C    21.4399   -5.8156
            24  C1b C    22.5835   -7.8230
            25  C1b C    23.7273   -5.8330
            26  N1a N    22.6245   -4.6485
            27  O1a O    20.2961   -6.4749
            28  O1a O    23.7273   -8.4823
            29  O1a O    24.8885   -6.4925
            30  C1d C    22.5835   -6.4749
            31  C1b C    21.4399   -5.8156
            32  O1a O    20.2961   -6.4749
            33  C1b C    22.5835   -7.8230
            34  O1a O    23.7273   -8.4823
            35  C1b C    23.7273   -5.8330
            36  O1a O    24.8885   -6.4925
            37  N1a N    22.6245   -4.6485
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     6   9 1
            10    9  10 3
            11    7  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 2
            16    8  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   17  20 2
            21    3  21 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   30  31 1
            30   30  33 1
            31   30  35 1
            32   30  37 1
            33   31  32 1
            34   33  34 1
            35   35  36 1
BRACKET     1    18.8300   -9.1000   18.8300   -3.6400
            1    26.4600   -3.6400   26.4600   -9.1000
            1  2
  ORIGINAL  1   22  23  27  24  28  25  29  26
  REPEAT    1   30  31  32  33  34  35  36  37
///
ENTRY       D04763                      Drug
NAME        Lofemizole hydrochloride (USAN)
FORMULA     C10H9ClN2. HCl
EXACT_MASS  228.0221
MOL_WEIGHT  229.1058
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
DBLINKS     CAS: 70169-80-1
            PubChem: 47206578
            LigandBox: D04763
ATOM        14
            1   C8y C    32.0183  -15.9893
            2   N5x N    33.4132  -15.9893
            3   C8x C    33.8442  -14.6626
            4   N4x N    32.7157  -13.8427
            5   C8y C    31.5872  -14.6626
            6   C8y C    31.1983  -17.1178
            7   C1a C    30.2724  -14.2353
            8   C8x C    29.7983  -17.1178
            9   C8x C    29.0983  -18.3302
            10  C8y C    29.7983  -19.5426
            11  C8x C    31.1983  -19.5426
            12  C8x C    31.8983  -18.3302
            13  X   Cl   29.1094  -20.7363
            14  X   Cl   35.4359  -18.9186
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    6  12 2
            14   10  13 1
///
ENTRY       D04764                      Drug
NAME        Lofentanil oxalate (USAN)
FORMULA     C25H32N2O3. C2H2O4
EXACT_MASS  498.2366
MOL_WEIGHT  498.5681
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 61380-41-4
            PubChem: 47206579
            LigandBox: D04764
            NIKKAJI: J365.046D
ATOM        36
            1   C6a C    30.5325  -27.0660
            2   C6a C    31.6601  -26.3612
            3   O6a O    29.3344  -26.3612
            4   O6a O    30.5325  -28.4754
            5   O6a O    32.8581  -27.0660
            6   O6a O    31.6601  -25.1631
            7   C8x C    14.6053  -27.0660
            8   C8x C    14.6053  -28.4754
            9   C8x C    15.8033  -29.1802
            10  C8x C    17.0719  -28.4754
            11  C8y C    17.0719  -27.0660
            12  C8x C    15.8033  -26.2907
            13  N1c N    18.3404  -26.2907
            14  C1z C    19.6090  -27.0660
            15  C1y C    19.6090  -28.4754
            16  C1x C    20.8070  -29.1802
            17  N1y N    22.0756  -28.4754
            18  C1x C    22.0756  -27.0660
            19  C1x C    20.8070  -26.2907
            20  C1b C    23.3441  -29.1802
            21  C1b C    24.5422  -28.4754
            22  C8y C    25.8107  -29.1802
            23  C5a C    18.3404  -24.8812
            24  O5a O    17.0719  -24.1765
            25  C1b C    19.6090  -24.1765
            26  C1a C    20.8070  -24.8812
            27  C7a C    18.7647  -27.8412
            28  O7a O    18.7647  -29.2507
            29  O6a O    17.7066  -27.5588
            30  C1a C    17.7061  -29.9554
            31  C8x C    25.8340  -30.5895
            32  C8x C    27.0660  -31.2740
            33  C8x C    28.2749  -30.5492
            34  C8x C    28.2516  -29.1399
            35  C8x C    27.0195  -28.4554
            36  C1a C    19.6090  -30.1554
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12   11  13 1
            13   14  13 1 #Down
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   13  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   14  27 1 #Up
            28   27  28 1
            29   27  29 2
            30   28  30 1
            31   22  31 2
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   22  35 1
            37   15  36 1 #Down
///
ENTRY       D04765                      Drug
NAME        Lofexidine hydrochloride (USAN);
            Lofexidine (TN);
            Lucemyra (TN)
FORMULA     C11H12Cl2N2O. HCl
EXACT_MASS  294.0093
MOL_WEIGHT  295.5927
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      ATC code: N07BC04
            Chemical structure group: DG01001
            Product (DG01001): D04765<US>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
COMMENT     Mitigation of opioid withdrawal symptoms to facilitate abrupt opioid discontinuation
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 21498-08-8
            PubChem: 47206580
            LigandBox: D04765
            NIKKAJI: J586.627H
ATOM        17
            1   C8x C    27.1048  -17.3043
            2   C8x C    27.1048  -18.7100
            3   C8x C    28.3222  -19.4128
            4   C8y C    29.5396  -18.7100
            5   C8y C    29.5396  -17.3043
            6   C8y C    28.3222  -16.6014
            7   X   Cl   28.3222  -15.1959
            8   X   Cl   30.7757  -19.4239
            9   O2a O    30.7757  -16.5904
            10  C1c C    31.9858  -17.2889
            11  C2y C    33.1729  -16.6033
            12  C1a C    31.9862  -18.7096
            13  N1x N    34.4884  -17.0360
            14  C1x C    35.3055  -15.9197
            15  C1x C    34.4963  -14.7978
            16  N2x N    33.1792  -15.2206
            17  X   Cl   37.0150  -17.9368
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 2
///
ENTRY       D04766                      Drug
NAME        Lometrexol sodium (USAN)
FORMULA     C21H23N5O6. 2Na
EXACT_MASS  487.1444
MOL_WEIGHT  487.4168
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
EFFICACY    Antineoplastic, Antimetabolite
TARGET      GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     CAS: 120408-07-3
            PubChem: 47206581
            LigandBox: D04766
ATOM        34
            1   C8y C     5.8100  -16.0300
            2   N5x N     5.8100  -17.4300
            3   C8y C     7.0224  -18.1300
            4   C8y C     8.2349  -17.4300
            5   C8y C     8.2349  -16.0300
            6   N4x N     7.0224  -15.3300
            7   C1x C     9.4473  -18.1300
            8   C1y C    10.6597  -17.4300
            9   C1x C    10.6597  -16.0300
            10  N1x N     9.4473  -15.3300
            11  O5x O     7.0224  -19.5298
            12  N1a N     4.5976  -15.3300
            13  C1b C    11.8573  -18.1215
            14  C1b C    13.0456  -17.4355
            15  C8y C    14.2364  -18.1231
            16  C8x C    14.2364  -19.5298
            17  C8x C    15.4488  -20.2298
            18  C8y C    16.6612  -19.5298
            19  C8x C    16.6612  -18.1232
            20  C8x C    15.4488  -17.4231
            21  C5a C    17.8728  -20.2293
            22  N1b N    19.0677  -19.5393
            23  O5a O    17.8729  -21.6298
            24  C1c C    20.2554  -20.2249
            25  C1b C    21.4465  -19.5370
            26  C1b C    22.6360  -20.2238
            27  C6a C    20.2555  -21.6298
            28  O6a O    21.4489  -22.3188 #-
            29  O6a O    19.0240  -22.3411
            30  C6a C    23.8262  -19.5365
            31  O6a O    25.0161  -20.2236 #-
            32  O6a O    23.8263  -18.1302
            33  Z   Na   23.4500  -22.4000 #+
            34  Z   Na   26.8100  -20.1600 #+
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 2
            13    1  12 1
            14    8  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   26  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D04767                      Drug
NAME        Lomofungin (USAN)
FORMULA     C15H10N2O6
EXACT_MASS  314.0539
MOL_WEIGHT  314.2497
EFFICACY    Antifungal
DBLINKS     CAS: 26786-84-5
            PubChem: 47206582
            LigandBox: D04767
            NIKKAJI: J10.429I
ATOM        23
            1   C8x C     9.1700  -18.5500
            2   C8x C     9.1700  -19.9500
            3   C8y C    10.3824  -20.6500
            4   C8y C    11.5949  -19.9500
            5   C8y C    11.5949  -18.5500
            6   C8y C    10.3824  -17.8500
            7   N5x N    12.8073  -20.6500
            8   C8y C    14.0197  -19.9500
            9   C8y C    14.0197  -18.5500
            10  N5x N    12.8073  -17.8500
            11  C8y C    15.2322  -20.6500
            12  C8x C    16.4446  -19.9500
            13  C8y C    16.4446  -18.5500
            14  C8y C    15.2322  -17.8500
            15  O1a O    10.3824  -16.4502
            16  C7a C    10.3824  -22.0498
            17  O7a O     9.1532  -22.7597
            18  O6a O    11.5780  -22.7402
            19  O1a O    15.2322  -22.0497
            20  O1a O    17.6611  -17.8477
            21  C4a C    15.2322  -16.4503
            22  O4a O    16.4654  -15.7380
            23  C1a C     7.9492  -22.0646
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    6  15 1
            18    3  16 1
            19   16  17 1
            20   16  18 2
            21   11  19 1
            22   13  20 1
            23   14  21 1
            24   21  22 2
            25   17  23 1
///
ENTRY       D04768                      Drug
NAME        Lonafarnib (USAN/INN);
            Zokinvy (TN)
FORMULA     C27H31Br2ClN4O2
EXACT_MASS  636.0502
MOL_WEIGHT  638.8216
REMARK      ATC code: A16AX20
            Product: D04768<US>
EFFICACY    Antineoplastic, Farnesyltransferase inhibitor
  DISEASE   Hutchinson-Gilford progeria syndrome [DS:H00601]
            Progeroid laminopathy (LMNA mutation, ZMPSTE24 mutation)
TARGET      FNT [HSA:2339 2342] [KO:K05955 K05954]
DBLINKS     CAS: 193275-84-2
            PubChem: 47206583
            ChEBI: 47097
            PDB-CCD: 336
            LigandBox: D04768
ATOM        36
            1   C8y C    24.3239  -18.0535
            2   C1y C    25.5741  -17.4325
            3   C8y C    26.8469  -18.0167
            4   C8y C    27.1796  -19.3666
            5   C8y C    24.0355  -19.4327
            6   C1x C    26.3320  -20.4840
            7   C1x C    24.9308  -20.5095
            8   C8y C    23.2803  -17.1202
            9   C8x C    21.9503  -17.5573
            10  C8y C    21.6620  -18.9365
            11  C8x C    22.7055  -19.8698
            12  C8x C    28.5243  -19.7562
            13  C8y C    29.5340  -18.7864
            14  C8x C    29.2014  -17.4365
            15  N5x N    27.8567  -17.0470
            16  X   Br   23.5625  -15.7730
            17  X   Cl   20.2931  -19.3857
            18  X   Br   30.8769  -19.1754
            19  C1y C    25.5526  -15.6100
            20  C1x C    26.7523  -14.8926
            21  C1x C    26.7308  -13.4928
            22  N1y N    25.5078  -12.8115
            23  C1x C    24.3081  -13.5288
            24  C1x C    24.2596  -14.9287
            25  C5a C    25.4863  -11.4100
            26  O5a O    24.2585  -10.7259
            27  C1b C    26.6833  -10.6943
            28  C1y C    27.9026  -11.3738
            29  C1x C    27.9242  -12.7400
            30  C1x C    29.1475  -13.4208
            31  N1y N    30.2787  -12.7018
            32  C1x C    30.3272  -11.3356
            33  C1x C    29.1039  -10.6548
            34  C5a C    31.5027  -13.4031
            35  N1a N    32.7251  -12.6923
            36  O5a O    31.5070  -14.7700
BOND        40
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    8  16 1
            19   10  17 1
            20   13  18 1
            21    2  19 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   34  35 1
            40   34  36 2
///
ENTRY       D04769            Mixture   Drug
NAME        Fradiomycin sulfate and prednisolone;
            Aersolin D (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Prednisolone [DR:D00472]
REMARK      ATC code: D07CA03
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398159
///
ENTRY       D04770                      Drug
NAME        Lonapalene (USAN)
FORMULA     C16H15ClO6
EXACT_MASS  338.0557
MOL_WEIGHT  338.7397
EFFICACY    Antipsoriatic, Arachidonate 5-lipoxygenase inhibitor
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 91431-42-4
            PubChem: 47206584
            ChEBI: 177429
            LigandBox: D04770
            NIKKAJI: J34.697G
ATOM        23
            1   C8y C    12.3900  -17.2200
            2   C8y C    12.3900  -18.6200
            3   C8y C    13.6024  -19.3200
            4   C8y C    14.8149  -18.6200
            5   C8y C    14.8149  -17.2200
            6   C8y C    13.6024  -16.5200
            7   C8x C    16.0273  -19.3200
            8   C8y C    17.2397  -18.6200
            9   C8x C    17.2397  -17.2200
            10  C8x C    16.0273  -16.5200
            11  O2a O    11.1776  -16.5200
            12  C1a C     9.9651  -17.2200
            13  C1a C     9.9651  -18.6200
            14  O2a O    11.1776  -19.3200
            15  O7a O    13.6024  -15.1202
            16  C7a C    12.3732  -14.4103
            17  C1a C    11.1692  -15.1054
            18  O6a O    12.3734  -13.0201
            19  O7a O    13.6024  -20.7198
            20  C7a C    12.3732  -21.4297
            21  C1a C    11.1692  -20.7346
            22  O6a O    12.3734  -22.8199
            23  X   Cl   18.4373  -19.3115
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20    3  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24    8  23 1
///
ENTRY       D04771            Mixture   Drug
NAME        Triamcinolone acetonide, fradiomycin sulfate and gramicidin;
            Kenacort-AG (TN)
COMPONENT   Triamcinolone acetonide [DR:D00983], Fradiomycin sulfate [DR:D01618], Gramicidin [DR:D04369]
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398160
///
ENTRY       D04772                      Drug
NAME        Lontucirev (replicating adenovirus) (USAN)
EFFICACY    Antineoplastic
COMMENT     Virotherapy product
            Treatment of multiple cancers [E1-B deleted adenovirus, replication competent virus]
DBLINKS     CAS: 437981-77-6
            PubChem: 47206585
///
ENTRY       D04773            Mixture   Drug
NAME        Betamethasone valerate and gentamicin sulfate (JP18);
            Rinderon-VG (TN)
COMPONENT   Betamethasone valerate [DR:D01357], Gentamicin sulfate [DR:D01063]
REMARK      Therapeutic category: 2647
            Product: D04773<JP>
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398161
///
ENTRY       D04774                      Drug
NAME        Lorajmine hydrochloride (USAN)
FORMULA     C22H27ClN2O3. HCl
EXACT_MASS  438.1477
MOL_WEIGHT  439.3753
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      ATC code: C01BA12
EFFICACY    Antiarrhythmic
COMMENT     Ajmaline [DR:D00199] derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 40819-93-0
            PubChem: 47206586
            LigandBox: D04774
            NIKKAJI: J244.499B
ATOM        29
            1   X   Cl   33.7903  -40.0023
            2   C8x C    18.6200  -40.8100
            3   C8x C    18.6200  -42.2100
            4   C8x C    19.8100  -42.9100
            5   C8y C    21.0700  -42.2100
            6   C8y C    21.0700  -40.8100
            7   C8x C    19.8100  -40.1100
            8   N1y N    22.4000  -42.6300
            9   C1y C    23.1700  -41.5100
            10  C1z C    22.4000  -40.3900
            11  C1y C    24.5700  -41.3700
            12  N1y N    25.1300  -40.1100
            13  C1y C    24.3600  -38.9200
            14  C1x C    22.9600  -39.1300
            15  C1x C    25.5500  -42.3500
            16  C1y C    26.6700  -39.4800
            17  C1y C    27.8600  -40.3900
            18  C1y C    26.3200  -40.8800
            19  C1b C    29.2600  -40.6000
            20  C1y C    25.0600  -37.3800
            21  C1y C    22.4000  -37.3800
            22  O7a O    21.4200  -36.4000
            23  C7a C    20.2300  -35.7000
            24  C1b C    18.9700  -36.4000
            25  X   Cl   17.7800  -35.7000
            26  O6a O    20.2300  -34.3000
            27  C1a C    22.4000  -44.0300
            28  C1a C    29.7724  -41.9029
            29  O1a O    27.6599  -38.4901
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1 #Down
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  15 1
            21   17  19 1 #Up
            22   13  20 1 #Up
            23   18  20 1 #Up
            24   20  21 1
            25   21  10 1
            26   21  22 1 #Down
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   23  26 2
            31    8  27 1
            32   19  28 1
            33   16  29 1 #Down
///
ENTRY       D04775            Mixture   Drug
NAME        Tetracycline hydrochloride and hydrocortisone acetate;
            Tetra cortisone (TN)
COMPONENT   Tetracycline hydrochloride [DR:D02122], Hydrocortisone acetate [DR:D00165]
REMARK      ATC code: J01AA20
EFFICACY    Analgesic (topical), Anti-inflammatory, Antipruritic
INTERACTION  
DBLINKS     PubChem: 17398162
///
ENTRY       D04776            Mixture   Drug
NAME        Oxytetracycline hydrochloride and hydrocortisone;
            Terra Cortril (TN)
COMPONENT   Oxytetracycline hydrochloride [DR:D01596], Hydrocortisone [DR:D00088]
REMARK      Therapeutic category: 2647
            Product: D04776<JP>
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398163
///
ENTRY       D04777                      Drug
NAME        Lorbamate (USAN/INN)
FORMULA     C12H22N2O4
EXACT_MASS  258.158
MOL_WEIGHT  258.3141
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
EFFICACY    Muscle relaxant
INTERACTION  
DBLINKS     CAS: 24353-88-6
            PubChem: 47206587
            LigandBox: D04777
            NIKKAJI: J16.820C
ATOM        18
            1   C1x C     8.0671  -14.9189
            2   C1y C     9.4721  -14.9189
            3   C1x C     8.7660  -13.7108
            4   N1b N    10.6659  -15.6040
            5   C7a C    11.8544  -14.9135
            6   O7a O    13.0488  -15.5989
            7   C1b C    14.2330  -14.9110
            8   O6a O    11.8508  -13.5102
            9   C1d C    15.4295  -15.5977
            10  C1b C    16.6127  -14.9104
            11  C1b C    15.4334  -17.0096
            12  C1a C    15.4295  -14.1977
            13  O7a O    17.8096  -15.5974
            14  C7a C    18.9926  -14.9103
            15  N1a N    20.1896  -15.5974
            16  O6a O    18.9891  -13.5101
            17  C1b C    16.6226  -17.6922
            18  C1a C    16.5566  -19.1095
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     2   4 1
            5     4   5 1
            6     5   6 1
            7     6   7 1
            8     5   8 2
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   11  17 1
            18   17  18 1
///
ENTRY       D04778                      Drug
NAME        Lorcainide hydrochloride (USAN)
FORMULA     C22H27ClN2O. HCl
EXACT_MASS  406.1579
MOL_WEIGHT  407.3765
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
REMARK      ATC code: C01BC07
            Chemical structure group: DG00202
EFFICACY    Antiarrhythmic
INTERACTION  
DBLINKS     CAS: 58934-46-6
            PubChem: 47206588
            LigandBox: D04778
            NIKKAJI: J311.473B
ATOM        27
            1   C8x C    10.0800  -18.6200
            2   C8x C    10.0800  -20.0200
            3   C8x C    11.2924  -20.7200
            4   C8x C    12.5049  -20.0200
            5   C8y C    12.5049  -18.6200
            6   C8x C    11.2924  -17.9200
            7   C1b C    13.7360  -17.9090
            8   C5a C    14.9412  -18.6047
            9   N1c N    16.1235  -17.9219
            10  O5a O    14.9416  -20.0196
            11  C1y C    17.3175  -18.6112
            12  C8y C    16.1235  -16.5202
            13  C8x C    17.3182  -15.8302
            14  C8x C    17.3180  -14.4302
            15  C8y C    16.1055  -13.7303
            16  C8x C    14.9107  -14.4204
            17  C8x C    14.9109  -15.8204
            18  X   Cl   16.1053  -12.3200
            19  C1x C    17.3176  -20.0197
            20  C1x C    18.5301  -20.7196
            21  N1y N    19.7425  -20.0195
            22  C1x C    19.7423  -18.6109
            23  C1x C    18.5298  -17.9111
            24  C1c C    20.9534  -20.7184
            25  C1a C    22.1474  -20.0287
            26  C1a C    20.9536  -22.1198
            27  X   Cl   22.6100  -16.1700
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   11  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 1
///
ENTRY       D04779                      Drug
NAME        Lorcinadol (USAN/INN)
FORMULA     C17H19ClN4
EXACT_MASS  314.1298
MOL_WEIGHT  314.8126
EFFICACY    Analgesic
DBLINKS     CAS: 104719-71-3
            PubChem: 47206589
            LigandBox: D04779
ATOM        22
            1   C8x C     9.7300  -19.1800
            2   C8x C     9.7300  -20.5800
            3   C8x C    10.9424  -21.2800
            4   C8x C    12.1549  -20.5800
            5   C8y C    12.1549  -19.1800
            6   C8x C    10.9424  -18.4800
            7   C2b C    13.3860  -18.4690
            8   C2b C    14.5912  -19.1647
            9   C1b C    15.7735  -18.4819
            10  N1y N    16.9675  -19.1712
            11  C1x C    16.9676  -20.5797
            12  C1x C    18.1801  -21.2796
            13  N1y N    19.3925  -20.5795
            14  C1x C    19.3923  -19.1709
            15  C1x C    18.1798  -18.4711
            16  C8y C    20.6034  -21.2784
            17  C8x C    20.6036  -22.6798
            18  C8x C    21.8161  -23.3796
            19  C8y C    23.0284  -22.6795
            20  N5x N    23.0282  -21.2781
            21  N5x N    21.8157  -20.5782
            22  X   Cl   24.2424  -23.3801
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
///
ENTRY       D04780                      Drug
NAME        Loreclezole (USAN/INN)
FORMULA     C10H6Cl3N3
EXACT_MASS  272.9627
MOL_WEIGHT  274.5337
EFFICACY    Antiepileptic
DBLINKS     CAS: 117857-45-1
            PubChem: 47206590
            LigandBox: D04780
ATOM        16
            1   C8x C    41.7573  -26.7084
            2   C8x C    41.7573  -25.3105
            3   C8y C    40.5691  -24.6116
            4   C8y C    39.3111  -25.3105
            5   C8x C    39.3111  -26.7084
            6   C8y C    40.5691  -27.4073
            7   X   Cl   40.5691  -28.8051
            8   X   Cl   38.1229  -24.6116
            9   C2c C    40.5691  -23.2138
            10  C2b C    41.7797  -22.5149
            11  X   Cl   39.3586  -22.5149
            12  N4y N    41.7797  -21.1149
            13  C8x C    42.9070  -20.2960
            14  N5x N    42.4765  -18.9708
            15  C8x C    41.0832  -18.9707
            16  N5x N    40.6525  -20.2958
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 2
            11    9  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   12  16 1
///
ENTRY       D04781                      Drug
NAME        Lortalamine (USAN/INN)
FORMULA     C15H17ClN2O2
EXACT_MASS  292.0979
MOL_WEIGHT  292.7607
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 70384-91-7
            PubChem: 47206591
            LigandBox: D04781
            NIKKAJI: J263.293D
ATOM        20
            1   C8x C    22.6800  -17.7800
            2   C8y C    22.6800  -16.3800
            3   C8x C    23.8700  -15.6800
            4   C8y C    25.1300  -16.3800
            5   C8y C    25.1300  -17.7800
            6   C8x C    23.8700  -18.4800
            7   C1y C    26.3200  -15.6800
            8   C1y C    27.5100  -16.3800
            9   C1z C    27.5100  -17.7800
            10  O2x O    26.3200  -18.4800
            11  C1x C    28.7700  -15.6800
            12  N1y N    29.9600  -16.3800
            13  C1x C    29.9600  -17.7800
            14  C1x C    28.7700  -18.4800
            15  C1a C    31.1500  -15.6800
            16  X   Cl   21.4900  -15.6800
            17  C1x C    26.3200  -14.2800
            18  N1x N    26.5776  -17.0800
            19  C5x C    27.5324  -14.9800
            20  O5x O    28.8652  -14.6285
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18    2  16 1
            19    7  17 1
            20    9  18 1
            21   17  19 1
            22   19  18 1
            23   19  20 2
///
ENTRY       D04782                      Drug
NAME        Lorzafone (USAN)
FORMULA     C18H17Cl2N3O3. H2O
EXACT_MASS  411.0753
MOL_WEIGHT  412.2672
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 81603-65-8
            PubChem: 47206592
            LigandBox: D04782
ATOM        27
            1   C8x C    25.2000  -15.6800
            2   C8x C    25.2000  -14.2800
            3   C8x C    24.0100  -13.5800
            4   C8y C    22.7500  -14.2800
            5   C8y C    22.7500  -15.6800
            6   C8x C    24.0100  -16.3100
            7   C5a C    21.5600  -16.3100
            8   C8y C    20.3700  -15.6800
            9   C8x C    20.3700  -14.2800
            10  X   Cl   21.5600  -13.5800
            11  C8y C    19.1800  -16.3100
            12  C8x C    17.9200  -15.6800
            13  C8x C    17.9200  -14.2800
            14  C8y C    19.1800  -13.5800
            15  O5a O    21.5600  -17.7100
            16  N1c N    19.1800  -18.0600
            17  X   Cl   19.1800  -12.1800
            18  C5a C    17.9200  -18.7600
            19  C1a C    20.3700  -18.7600
            20  C1b C    16.7300  -18.0600
            21  O5a O    17.9200  -20.1600
            22  N1b N    15.5400  -18.7600
            23  C5a C    14.4200  -18.0600
            24  C1b C    13.2300  -18.7600
            25  O5a O    14.4200  -16.6600
            26  N1a N    12.0400  -18.0600
            27  O0  O    24.7800  -20.3000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    4  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16    7  15 2
            17   11  16 1
            18   14  17 1
            19   16  18 1
            20   16  19 1
            21   18  20 1
            22   18  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 2
            27   24  26 1
///
ENTRY       D04783                      Drug
NAME        Losoxantrone hydrochloride (USAN)
FORMULA     (C22H27N5O4)2. 4HCl. H2O
EXACT_MASS  1012.3299
MOL_WEIGHT  1014.8208
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     anthraquinone derivative - anthrapyrazole
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 132937-89-4
            PubChem: 47206593
            LigandBox: D04783
ATOM        67
            1   C8x C     9.0300  -13.0200
            2   C8x C     9.0300  -14.4200
            3   C8y C    10.2424  -15.1200
            4   C8y C    11.4549  -14.4200
            5   C8y C    11.4549  -13.0200
            6   C8x C    10.2424  -12.3200
            7   C5x C    12.6673  -15.1200
            8   C8y C    13.8797  -14.4200
            9   C8y C    13.8797  -13.0200
            10  C8y C    12.6673  -12.3200
            11  C8y C    15.0921  -15.1200
            12  C8x C    16.3046  -14.4200
            13  C8x C    16.3046  -13.0200
            14  C8y C    15.0921  -12.3200
            15  O5x O    12.6673  -16.5200
            16  O1a O    10.2424  -16.5198
            17  N5x N    12.6673  -10.9200
            18  N4y N    15.0921  -10.9203
            19  C1b C    16.3254  -10.2080
            20  N1b N    15.0921  -16.5197
            21  C1b C    17.5315  -10.9041
            22  N1b N    18.7133  -10.2216
            23  C1b C    19.9076  -10.9110
            24  C1b C    21.0954  -10.2251
            25  O1a O    22.2866  -10.9128
            26  C1b C    16.3254  -17.2320
            27  C1b C    17.5315  -16.5359
            28  N1b N    18.7133  -17.2184
            29  C1b C    19.9076  -16.5290
            30  C1b C    21.0954  -17.2149
            31  O1a O    22.2866  -16.5272
            32  X   Cl   27.6500  -11.2700
            33  O0  O    28.0700  -15.4700
            34  C8x C     9.0300  -13.0200
            35  C8x C     9.0300  -14.4200
            36  C8y C    10.2424  -15.1200
            37  C8y C    11.4549  -14.4200
            38  C8y C    11.4549  -13.0200
            39  C8x C    10.2424  -12.3200
            40  C8y C    12.6673  -12.3200
            41  C8y C    13.8797  -13.0200
            42  C8y C    13.8797  -14.4200
            43  C5x C    12.6673  -15.1200
            44  O5x O    12.6673  -16.5200
            45  C8y C    15.0921  -15.1200
            46  C8x C    16.3046  -14.4200
            47  C8x C    16.3046  -13.0200
            48  C8y C    15.0921  -12.3200
            49  N4y N    15.0921  -10.9203
            50  C1b C    16.3254  -10.2080
            51  C1b C    17.5315  -10.9041
            52  N1b N    18.7133  -10.2216
            53  C1b C    19.9076  -10.9110
            54  C1b C    21.0954  -10.2251
            55  O1a O    22.2866  -10.9128
            56  N5x N    12.6673  -10.9200
            57  N1b N    15.0921  -16.5197
            58  C1b C    16.3254  -17.2320
            59  C1b C    17.5315  -16.5359
            60  N1b N    18.7133  -17.2184
            61  C1b C    19.9076  -16.5290
            62  C1b C    21.0954  -17.2149
            63  O1a O    22.2866  -16.5272
            64  O1a O    10.2424  -16.5198
            65  X   Cl   27.6500  -11.2700
            66  X   Cl   27.6500  -11.2700
            67  X   Cl   27.6500  -11.2700
BOND        68
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    7  15 2
            18    3  16 1
            19   10  17 2
            20   14  18 1
            21   18  19 1
            22   11  20 1
            23   19  21 1
            24   17  18 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   20  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   34  39 1
            41   37  43 1
            42   43  42 1
            43   42  41 1
            44   41  40 1
            45   38  40 1
            46   42  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   41  48 2
            51   43  44 2
            52   36  64 1
            53   40  56 2
            54   48  49 1
            55   49  50 1
            56   45  57 1
            57   50  51 1
            58   56  49 1
            59   51  52 1
            60   52  53 1
            61   53  54 1
            62   54  55 1
            63   57  58 1
            64   58  59 1
            65   59  60 1
            66   60  61 1
            67   61  62 1
            68   62  63 1
BRACKET     1     8.2600  -18.4100    8.2600   -8.5400
            1    23.8700   -8.5400   23.8700  -18.4100
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  15  11  12  13  14  18
            1   19  21  22  23  24  25  17  20  26  27  28  29  30  31  16
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            2    25.8300  -12.3200   25.8300  -10.2900
            2    28.7000  -10.2900   28.7000  -12.3200
            2  4
  ORIGINAL  2   32
  REPEAT    2   65  66  67
///
ENTRY       D04784                      Drug
NAME        Losulazine hydrochloride (USAN)
FORMULA     C27H22F4N4O3S. HCl
EXACT_MASS  594.1116
MOL_WEIGHT  595.0081
EFFICACY    Antihypertensive
DBLINKS     CAS: 81435-67-8
            PubChem: 47206594
            LigandBox: D04784
ATOM        40
            1   C8y C    21.6016  -19.0810
            2   C8y C    22.8087  -19.7867
            3   N5x N    20.3830  -19.7691
            4   C8x C    21.6132  -17.6815
            5   C8y C    22.8029  -21.1803
            6   C8x C    24.0158  -19.0986
            7   C8x C    20.3770  -21.1746
            8   C8y C    22.8262  -16.9876
            9   C8x C    21.5899  -21.8801
            10  N1b N    24.0041  -21.8858
            11  C8x C    24.0274  -17.6990
            12  C1d C    22.8203  -15.5764
            13  C8y C    25.2171  -21.1746
            14  X   F    22.8203  -14.1764
            15  X   F    21.4203  -15.5793
            16  X   F    24.2195  -15.6435
            17  C8x C    26.4065  -21.8502
            18  C8x C    27.6140  -21.1416
            19  C8y C    27.6041  -19.7417
            20  C8x C    26.4147  -19.0661
            21  C8x C    25.2072  -19.7746
            22  C5a C    28.7942  -19.0431
            23  N1y N    29.9919  -19.7233
            24  O5a O    28.7843  -17.6401
            25  C1x C    29.9323  -21.1394
            26  C1x C    31.2199  -21.8304
            27  N1y N    32.4271  -21.1215
            28  C1x C    32.4167  -19.7055
            29  C1x C    31.1992  -19.0144
            30  S4a S    33.6394  -21.8097
            31  C8y C    34.8556  -21.0954
            32  C8x C    36.0656  -21.7818
            33  C8x C    37.2726  -21.0726
            34  C8y C    37.2620  -19.6726
            35  C8x C    36.0520  -18.9862
            36  C8x C    34.8449  -19.6954
            37  X   F    38.4537  -18.9722
            38  O3c O    32.6495  -22.7996
            39  O3c O    34.8518  -22.5097
            40  X   Cl   33.6700  -15.1900
BOND        43
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13    7   9 1
            14    8  11 1
            15   12  14 1
            16   12  15 1
            17   12  16 1
            18   13  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   13  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   23  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   34  37 1
            42   30  38 2
            43   30  39 2
///
ENTRY       D04785                      Drug
NAME        Lotrafiban hydrochloride (USAN)
FORMULA     C23H32N4O4. HCl
EXACT_MASS  464.219
MOL_WEIGHT  464.9855
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
EFFICACY    Antithrombotic, Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 179599-82-7
            PubChem: 47206595
            LigandBox: D04785
ATOM        32
            1   C8y C    32.4265  -17.6314
            2   N1x N    33.6829  -16.9334
            3   C1y C    34.9392  -17.4918
            4   C5x C    35.2882  -18.8877
            5   C8y C    32.1473  -18.9575
            6   N1y N    34.4506  -20.0045
            7   C1x C    33.0547  -20.0045
            8   C8x C    31.3796  -16.7240
            9   C8x C    30.0534  -17.1428
            10  C8y C    29.7742  -18.5388
            11  C8x C    30.8212  -19.4461
            12  C1a C    35.1486  -21.2608
            13  O5x O    36.6841  -19.0971
            14  C1b C    35.9861  -16.5844
            15  C6a C    37.3123  -17.0730
            16  O6a O    38.3592  -16.1657
            17  O6a O    37.5915  -18.4690
            18  C5a C    28.5642  -19.2430
            19  N1y N    27.3184  -18.5357
            20  O5a O    28.5741  -20.6310
            21  C1x C    27.3184  -17.1357
            22  C1x C    26.1060  -16.4357
            23  C1y C    24.8935  -17.1357
            24  C1x C    24.8935  -18.5357
            25  C1x C    26.1060  -19.2357
            26  C1y C    23.7071  -16.4507
            27  C1x C    23.7072  -15.0502
            28  C1x C    22.4947  -14.3502
            29  N1x N    21.2823  -15.0502
            30  C1x C    21.2823  -16.4507
            31  C1x C    22.4947  -17.1507
            32  X   Cl   39.7479  -20.0092
BOND        34
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    6  12 1
            14    4  13 2
            15    3  14 1 #Up
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   10  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   19  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
///
ENTRY       D04786                      Drug
NAME        Loviride (USAN/INN)
FORMULA     C17H16Cl2N2O2
EXACT_MASS  350.0589
MOL_WEIGHT  351.2271
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 147362-57-0
            PubChem: 47206596
            LigandBox: D04786
            NIKKAJI: J566.934K
ATOM        23
            1   C8y C    26.3184  -19.0637
            2   C1c C    25.1013  -18.3592
            3   C8y C    26.3068  -20.4554
            4   C8y C    27.5237  -18.3533
            5   N1b N    23.8959  -19.0637
            6   C8x C    27.5237  -21.1542
            7   X   Cl   25.0954  -21.1485
            8   C8x C    28.7350  -19.0520
            9   X   Cl   27.5180  -16.9500
            10  C8y C    22.6846  -18.3592
            11  C8x C    28.7350  -20.4554
            12  C5a C    25.0979  -16.9404
            13  N1a N    23.9080  -16.2568
            14  O5a O    26.3327  -16.2234
            15  C8x C    22.6893  -16.9400
            16  C8y C    21.4792  -16.2360
            17  C8x C    20.2644  -16.9320
            18  C8x C    20.2597  -18.3512
            19  C8y C    21.4699  -19.0552
            20  C1a C    21.4838  -14.8400
            21  C5a C    21.4655  -20.4398
            22  C1a C    20.2694  -21.1256
            23  O5a O    22.6941  -21.1543
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  11 1
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15   10  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   10  19 1
            21   16  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D04787                      Drug
NAME        Loxoribine (USAN/INN)
FORMULA     C13H17N5O6
EXACT_MASS  339.1179
MOL_WEIGHT  339.304
EFFICACY    Antiviral, Immunostimulant, Vaccine adjuvant
TARGET      TLR7 [HSA:51284] [KO:K05404]
DBLINKS     CAS: 121288-39-9
            PubChem: 47206597
            PDB-CCD: SDL
            LigandBox: D04787
            NIKKAJI: J519.305B
ATOM        24
            1   C1y C    31.7800  -24.9200
            2   C1y C    33.1800  -24.9200
            3   C1y C    33.6000  -23.5900
            4   O2x O    32.4800  -22.8200
            5   C1y C    31.3600  -23.5900
            6   N5x N    35.9800  -24.9900
            7   C8y C    35.9800  -23.5900
            8   N4y N    34.7900  -22.8900
            9   C1b C    30.1700  -22.8900
            10  O1a O    28.9100  -23.5900
            11  O1a O    30.9400  -26.0400
            12  C8y C    37.1700  -25.6900
            13  N4x N    38.3600  -24.9900
            14  C8y C    38.3600  -23.5900
            15  C8y C    37.1700  -22.8900
            16  C8y C    35.2100  -21.5600
            17  N4y N    36.7500  -21.5600
            18  N1a N    37.1700  -27.0900
            19  O1a O    34.0076  -26.0492
            20  O5x O    34.3824  -20.4308
            21  C1b C    37.5776  -20.4308
            22  C2b C    38.9825  -20.5843
            23  C2a C    39.8147  -19.4487
            24  O5x O    39.5753  -22.8949
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     3   8 1 #Up
            9     5   9 1 #Up
            10    9  10 1
            11    1  11 1 #Down
            12    6  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 2
            17    8  16 1
            18   15  17 1
            19   16  17 1
            20   12  18 1
            21    2  19 1 #Down
            22   16  20 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   14  24 2
///
ENTRY       D04788                      Drug
NAME        Lubazodone hydrochloride (USAN)
FORMULA     C14H18FNO2. HCl
EXACT_MASS  287.1088
MOL_WEIGHT  287.7576
EFFICACY    Antidepressant
COMMENT     selective serotonine (5-HT) reuptake inhibitor and 5-HT2A antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
DBLINKS     CAS: 161178-10-5
            PubChem: 47206598
            LigandBox: D04788
ATOM        19
            1   C1y C    40.9536  -28.1100
            2   O2x O    39.7219  -28.8216
            3   C1x C    39.7223  -30.2197
            4   C1x C    40.9332  -30.9184
            5   N1x N    42.1650  -30.2068
            6   C1x C    42.1645  -28.8087
            7   C8x C    38.5487  -22.5180
            8   C8x C    38.5487  -23.9161
            9   C8y C    39.7594  -24.6151
            10  C8y C    40.9703  -23.9161
            11  C8y C    40.9703  -22.5180
            12  C8y C    39.7594  -21.8190
            13  C1x C    42.2999  -24.3481
            14  C1x C    43.1217  -23.2171
            15  C1x C    42.2999  -22.0860
            16  O2a O    39.7594  -26.0130
            17  X   F    39.7594  -20.4211
            18  C1b C    40.9534  -26.7025
            19  X   Cl   44.7701  -26.9919
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17    9  16 1
            18   12  17 1
            19   16  18 1
            20    1  18 1 #Down
///
ENTRY       D04789                      Drug
NAME        Lubeluzole (USAN/INN);
            Prosynap (TN)
FORMULA     C22H25F2N3O2S
EXACT_MASS  433.1636
MOL_WEIGHT  433.5146
EFFICACY    Stroke treatment, Calmodulin inhibitor
TARGET      CALM [HSA:801 805 808 810 91860 51806 163688] [KO:K02183]
DBLINKS     CAS: 144665-07-6
            PubChem: 47206599
            LigandBox: D04789
            NIKKAJI: J615.844G
ATOM        30
            1   C8x C    12.0400  -18.2000
            2   C8x C    12.0400  -16.8000
            3   C8x C    13.2300  -16.1000
            4   C8y C    14.4900  -16.8000
            5   C8y C    14.4900  -18.2000
            6   C8x C    13.2300  -18.9000
            7   S2x S    15.8200  -16.3800
            8   C8y C    16.5900  -17.5000
            9   N5x N    15.8200  -18.6200
            10  N1c N    17.9900  -17.5000
            11  C1y C    18.6900  -18.7124
            12  C1a C    18.6900  -16.2876
            13  C1x C    17.9996  -19.9079
            14  C1x C    18.6995  -21.1204
            15  N1y N    20.0995  -21.1206
            16  C1x C    20.7899  -19.9251
            17  C1x C    20.0900  -18.7126
            18  C1b C    20.8054  -22.3434
            19  C1c C    22.1899  -22.3432
            20  O1a O    22.8844  -23.5457
            21  C1b C    22.8956  -21.1208
            22  O2a O    24.2899  -21.1208
            23  C8y C    24.9816  -19.9227
            24  C8x C    26.3897  -19.9226
            25  C8y C    27.0896  -18.7101
            26  C8y C    26.3895  -17.4977
            27  C8x C    24.9813  -17.4979
            28  C8x C    24.2814  -18.7104
            29  X   F    27.0885  -16.2867
            30  X   F    28.4899  -18.7100
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1 #Up
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   25  30 1
///
ENTRY       D04790                      Drug
NAME        Lubiprostone (JAN/USAN/INN);
            Amitiza (TN)
FORMULA     C20H32F2O5
EXACT_MASS  390.2218
MOL_WEIGHT  390.4619
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Same as: C13707
            Therapeutic category: 2359
            ATC code: A06AX03
            Product: D04790<JP/US>
EFFICACY    Peristaltic accelerator, Softener, Clc chloride channel inhibitor
  DISEASE   Irritable bowel syndrome with constipation [DS:H01615]
COMMENT     CAS Registry number (136790-76-6) are given for the tautomeric monocyclic isomer
            Prostaglandin E1 derivative
            Treatment of constipation and bowel preparation
TARGET      CLCN2 [HSA:1181] [KO:K05011]
INTERACTION  
DBLINKS     CAS: 333963-40-9
            PubChem: 47206600
            ChEBI: 34945
            LigandBox: D04790
ATOM        27
            1   C1y C    18.4041  -16.3779
            2   C5x C    18.4041  -17.7775
            3   C1x C    19.7352  -18.2099
            4   C1y C    20.5579  -17.0777
            5   C1y C    19.7352  -15.9454
            6   C1b C    17.1921  -15.6781
            7   C1b C    15.9800  -16.3779
            8   O5x O    17.1921  -18.4772
            9   O2x O    21.9575  -17.0777
            10  C1z C    22.6611  -15.8588
            11  C1x C    21.9767  -14.6739
            12  C1x C    20.5737  -14.6741
            13  C1b C    14.7492  -15.6671
            14  C1b C    13.5444  -16.3625
            15  C1b C    12.3624  -15.6799
            16  C1b C    11.1688  -16.3691
            17  C6a C     9.9813  -15.6833
            18  O6a O     8.7905  -16.3708
            19  O6a O     9.9813  -14.2787
            20  O1a O    23.6507  -16.8484
            21  C1d C    23.6507  -14.8692
            22  C1b C    24.8628  -15.5690
            23  C1b C    26.0749  -14.8692
            24  C1b C    27.2870  -15.5690
            25  C1a C    28.4990  -14.8692
            26  X   F    24.6404  -13.8795
            27  X   F    22.6611  -13.8795
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     6   7 1
            8     2   8 2
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12   5 1
            14    7  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   10  20 1 #Up
            22   10  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   21  26 1
            28   21  27 1
///
ENTRY       D04791                      Drug
NAME        Lucanthone hydrochloride (USAN)
FORMULA     C20H24N2OS. HCl
EXACT_MASS  376.1376
MOL_WEIGHT  376.9433
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
EFFICACY    Antischistosomal
TARGET      DNA topoisomerase II [KO:K03164]
            AP endonuclease 1 [KO:K03410]
DBLINKS     CAS: 548-57-2
            PubChem: 47206601
            LigandBox: D04791
            NIKKAJI: J2.199.267D
ATOM        25
            1   C8x C    31.8131  -18.3055
            2   C8x C    31.8011  -16.9041
            3   C8x C    30.5777  -16.2101
            4   C8x C    30.6016  -19.0130
            5   C8y C    29.3922  -18.3261
            6   C8y C    29.3863  -16.9246
            7   S2x S    28.1685  -16.2255
            8   C8y C    28.1805  -19.0284
            9   C8y C    26.9628  -18.3364
            10  C8y C    26.9637  -16.9384
            11  C8y C    25.7523  -16.2353
            12  C8x C    24.5404  -16.9373
            13  C8x C    24.5397  -18.3351
            14  C8y C    25.7509  -19.0311
            15  O5x O    28.1864  -20.4300
            16  N1b N    25.7503  -20.4327
            17  C1a C    25.7531  -14.8339
            18  C1b C    24.5352  -21.1361
            19  C1b C    23.3207  -20.4313
            20  N1c N    22.1058  -21.1349
            21  C1b C    20.8986  -20.4300
            22  C1b C    22.1051  -22.5363
            23  C1a C    20.8969  -23.2330
            24  C1a C    19.6834  -21.1265
            25  X   Cl   28.7000  -22.8200
BOND        26
            1     3   6 2
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     5   6 1
            9     8  15 2
            10    6   7 1
            11   14  16 1
            12    7  10 1
            13   11  17 1
            14    9   8 1
            15   16  18 1
            16    8   5 1
            17   18  19 1
            18    5   4 2
            19   19  20 1
            20    4   1 1
            21   20  21 1
            22   20  22 1
            23    1   2 2
            24   22  23 1
            25    2   3 1
            26   21  24 1
///
ENTRY       D04792                      Drug
NAME        Lucinactant (USAN);
            Surfaxin (TN)
EFFICACY    Respiratory stimulant, Surfactant
COMMENT     Treatment of respiratory distress syndrome (RDS) in adults, Treatment and prevention of RDS in infants
            Lucinactant structure containing sinapultide [DR:D05844]
DBLINKS     CAS: 825600-90-6
            PubChem: 47206602
///
ENTRY       D04793                      Drug
NAME        Lufironil (USAN/INN)
FORMULA     C13H19N3O4
EXACT_MASS  281.1376
MOL_WEIGHT  281.3077
EFFICACY    Hepatoprotectant, Collagen inhibitor
TARGET      P4HA [HSA:5033 8974 283208] [KO:K00472]
DBLINKS     CAS: 128075-79-6
            PubChem: 47206603
            LigandBox: D04793
            NIKKAJI: J561.830D
ATOM        20
            1   C8x C    21.5600  -20.3000
            2   C8x C    21.5600  -18.9000
            3   C8y C    20.3700  -18.2000
            4   C8x C    19.1100  -18.9000
            5   C8y C    19.1100  -20.3000
            6   N5x N    20.3700  -21.0000
            7   C5a C    20.3700  -16.8000
            8   C5a C    17.9200  -21.0000
            9   N1b N    21.5824  -16.1000
            10  O5a O    19.1576  -16.1000
            11  C1b C    22.7779  -16.7904
            12  C1b C    23.9653  -16.1049
            13  O2a O    25.1565  -16.7929
            14  C1a C    26.3460  -16.1062
            15  N1b N    16.7019  -20.3099
            16  O5a O    17.9314  -22.4000
            17  C1b C    15.5205  -21.0050
            18  C1b C    14.3151  -20.3220
            19  O2a O    13.1439  -21.0109
            20  C1a C    11.9335  -20.3249
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  15 1
            16    8  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
///
ENTRY       D04794                      Drug
NAME        Lupitidine hydrochloride (USAN)
FORMULA     C21H27N5O2S. 3HCl
EXACT_MASS  521.1186
MOL_WEIGHT  522.9192
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist (veterinary)
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 72716-75-7
            PubChem: 47206604
            LigandBox: D04794
            NIKKAJI: J402.603I
ATOM        32
            1   X   Cl   28.1246  -22.9939
            2   C8x C    13.7200  -17.9900
            3   C8y C    13.3000  -19.3200
            4   O2x O    14.4200  -20.1600
            5   C8y C    15.5400  -19.3200
            6   C8x C    15.1200  -17.9900
            7   C1b C    16.7300  -20.0200
            8   S2a S    17.9200  -19.3200
            9   C1b C    19.1100  -20.0200
            10  C1b C    20.3000  -19.3200
            11  N1b N    21.4900  -20.0200
            12  C8y C    22.6800  -19.3200
            13  N4x N    23.8700  -20.0200
            14  C8x C    25.1300  -19.3200
            15  C8y C    25.1300  -17.9200
            16  C8y C    23.9400  -17.2200
            17  N5x N    22.6800  -17.9200
            18  O5x O    23.9400  -15.8200
            19  C1b C    26.3200  -17.2200
            20  C8y C    27.5100  -17.9200
            21  C8x C    27.5100  -19.3200
            22  N5x N    28.7000  -20.0200
            23  C8y C    29.9600  -19.3200
            24  C8x C    29.9600  -17.9200
            25  C8x C    28.7700  -17.2200
            26  C1a C    31.1500  -20.0200
            27  N1c N    10.9200  -19.3200
            28  C1b C    12.1100  -20.0200
            29  C1a C     9.7300  -20.0200
            30  C1a C    10.9200  -17.9200
            31  X   Cl   28.1246  -22.9939
            32  X   Cl   28.1246  -22.9939
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   12  17 2
            18   16  18 2
            19   15  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   27  28 1
            29   28   3 1
            30   27  29 1
            31   27  30 1
BRACKET     1    26.5300  -23.8000   26.5300  -22.0500
            1    28.7700  -22.0500   28.7700  -23.8000
            1  3
  ORIGINAL  1    1
  REPEAT    1   31  32
///
ENTRY       D04795            Mixture   Drug
NAME        Fradiomycin sulfate and fluocinolone acetonide;
            Neomycin sulfate and fluocinolone acetonide;
            Flucort F (TN);
            Neo-synalar (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Fluocinolone acetonide [DR:D01825]
REMARK      Therapeutic category: 2647
            Product: D04795<JP/US>
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398164
///
ENTRY       D04796            Mixture   Drug
NAME        Fradiomycin sulfate and betamethasone valerate;
            Betnevate N (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Betamethasone valerate [DR:D01357]
REMARK      Therapeutic category: 2647
            Product: D04796<JP>
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 17398165
///
ENTRY       D04797            Mixture   Drug
NAME        Zinc oxide starch powder (JP18);
            Zinc oxide starch powder (TN)
COMPONENT   Zinc oxide [DR:D01170], Potato starch [DR:D05318]
REMARK      Therapeutic category: 2649
            Product: D04797<JP>
EFFICACY    Astringent, Protectant (topical)
DBLINKS     PubChem: 17398166
///
ENTRY       D04798            Mixture   Drug
NAME        Zinc oxide oil (JP18);
            Zinc oxide oil (TN)
COMPONENT   Zinc oxide [DR:D01170], (Soybean oil [DR:D04962] | Sesame oil [DR:D03314] | Rape seed oil | Camellia oil [DR:D05289] | Olive oil [DR:D03311] | Rice bran oil | Castor oil [DR:D06462])
REMARK      Therapeutic category: 2621 2649
            Product: D04798<JP>
EFFICACY    Astringent, Protectant (topical)
COMMENT     Component of Acrinol and zinc oxide oil [DR:D05347]
DBLINKS     PubChem: 17398167
///
ENTRY       D04799                      Drug
NAME        Heparinoid (JAN);
            Hirudoid (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 2649 3339
            Product: D04799<JP>
            Product (mixture): D04800<JP>
EFFICACY    Anticoagulant, Anti-inflammatory
COMMENT     Component of Amel S (TN)
INTERACTION  
DBLINKS     CAS: 391208-81-4
            PubChem: 17398168
///
ENTRY       D04800            Mixture   Drug
NAME        Heparinoid, adrenal extract and salicylic acid;
            Amel S (TN)
COMPONENT   Heparinoid [DR:D04799], Adrenal extract, Salicylic acid [DR:D00097]
REMARK      Therapeutic category: 2649
            Product: D04800<JP>
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 17398169
///
ENTRY       D04801            Mixture   Drug
NAME        Hydrocortisone and crotamiton;
            Eurax H (TN)
COMPONENT   Crotamiton [DR:D01381], Hydrocortisone [DR:D00088]
REMARK      Therapeutic category: 2649
            Product: D04801<JP>
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 17398170
///
ENTRY       D04802            Mixture   Drug
NAME        Phenol and zinc oxide liniment (JP18);
            Phenol and zinc oxide liniment (TN)
COMPONENT   Liquefied phenol [DR:D00033], Zinc oxide [DR:D01170], Powdered tragacanth [DR:D01033], Carmellose sodium [DR:D01544], Glycerin [DR:D00028]
REMARK      Therapeutic category: 2649
            Product: D04802<JP>
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 17398171
///
ENTRY       D04803            Mixture   Drug
NAME        Calamine and zinc oxide;
            Calamine Lotion (TN)
COMPONENT   Calamine [DR:D03284], Zinc oxide [DR:D01170]
REMARK      Therapeutic category: 2649
            Product: D04803<JP>
EFFICACY    Astringent, Protectant (topical)
DBLINKS     PubChem: 17398172
///
ENTRY       D04804            Crude     Drug
NAME        Cantharides tincture (JAN);
            Cantharides tincture (TN)
SOURCE      Epicauta gorhami [TAX:34673]
REMARK      Therapeutic category: 2649
            Product: D04804<JP>
EFFICACY    Hair growth stimulant, Skin irritant
COMMENT     Tincture prepared from the cantharides (the beetles of Epicauta gorhami marseul meloidae)
DBLINKS     PubChem: 17398173
///
ENTRY       D04805            Mixture   Drug
NAME        Tocopherol and vitamin A;
            Juvela (TN)
COMPONENT   Tocopherol [DR:D02332], Vitamin A [DR:D00069]
REMARK      Therapeutic category: 2649
            Product: D04805<JP>
EFFICACY    Supplement (vitamin A, D)
DBLINKS     PubChem: 17398174
///
ENTRY       D04806            Mixture   Drug
NAME        Hydrocortisone acetate, diphenhydramine hydrochloride and fradiomycin sulfate;
            Strong restamin cortisone (TN)
COMPONENT   Hydrocortisone acetate [DR:D00165], Diphenhydramine hydrochloride [DR:D00669], Fradiomycin sulfate [DR:D01618]
REMARK      Therapeutic category: 2649
            Product: D04806<JP>
EFFICACY    Antiallergic, Anti-inflammatory
DBLINKS     PubChem: 17398175
///
ENTRY       D04807                      Drug
NAME        Pine tar (JAN);
            Pine tar (TN)
EFFICACY    Antifungal, Scabicide
INTERACTION  
DBLINKS     CAS: 8011-48-1
            PubChem: 17398176
///
ENTRY       D04808                      Drug
NAME        Mercurial ointment;
            Mercurial ointment (TN)
EFFICACY    Ectoparasiticide
DBLINKS     CAS: 8031-27-4
            PubChem: 17398177
///
ENTRY       D04809            Mixture   Drug
NAME        Glycerin and potash solution (JP18);
            Glycerin and potash solution (TN)
COMPONENT   Potassium hydroxide [DR:D01168], Glycerin [DR:D00028]
REMARK      Therapeutic category: 2662
            Product: D04809<JP>
EFFICACY    Emollient
DBLINKS     PubChem: 17398178
///
ENTRY       D04810                      Drug
NAME        Potash soap (JP18);
            Potash soap (TN)
REMARK      Therapeutic category: 2662
            Product: D04810<JP>
EFFICACY    Emollient, Pharmaceutic aid (enema, lavage)
DBLINKS     PubChem: 17398179
///
ENTRY       D04811            Mixture   Drug
NAME        Sulfur and camphor (JP18);
            Sulfur and camphor (TN)
COMPONENT   Sulfur [DR:D00024], dl-Camphor [DR:D00098]
REMARK      Therapeutic category: 2669
            Product: D04811<JP>
EFFICACY    Emollient
INTERACTION  
DBLINKS     PubChem: 17398180
///
ENTRY       D04812            Mixture   Drug
NAME        Sucrose and povidone iodine;
            Sorenurse (TN)
COMPONENT   Sucrose [DR:D00025], Povidone-Iodeine [DR:D00863]
REMARK      Therapeutic category: 2699
            Product: D04812<JP>
EFFICACY    Anti-ulcerative (skin)
DBLINKS     PubChem: 17398181
///
ENTRY       D04813            Mixture   Drug
NAME        Lidocaine hydrochloride and epinephrine bitartrate;
            Lidocaine hydrochloride and adrenaline bitartrate;
            Ora (TN);
            Lidosite (TN)
COMPONENT   (Lidocaine hydrochloride [DR:D02086] | Lidocaine hydrochloride monohydrate [DR:D08127]), Epinephrine bitartrate [DR:D02149]
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2710
            Product: D04813<JP/US>
EFFICACY    Anesthetic (topical, dental)
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17398182
///
ENTRY       D04814            Mixture   Drug
NAME        Ethyl aminobenzoate and p-butylaminobenzoyldiethylaminoethyl hydrochloride;
            Neozalocaine (TN)
COMPONENT   Ethyl aminobenzoate [DR:D00552], p-Butylaminobenzoyldiethylaminoethyl hydrochloride [DR:D01967]
REMARK      Therapeutic category: 2710
            Product: D04814<JP>
EFFICACY    Anesthetic (topical, dental)
DBLINKS     PubChem: 17398183
///
ENTRY       D04815                      Drug
NAME        Homosulfamine;
            Mafenide hydrochloride
FORMULA     (C7H10N2O2S)3. 3HCl. 2H2O
EXACT_MASS  702.0901
MOL_WEIGHT  704.1079
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
REMARK      ATC code: D06BA03
            Chemical structure group: DG00404
            Product (DG00404): D01166<US>
            Product (mixture): D04816<JP>
EFFICACY    Antibacterial
COMMENT     Sulfonamide
            Component of Prones-pasta aroma (TN)
INTERACTION  
DBLINKS     PubChem: 47206605
            LigandBox: D04815
ATOM        41
            1   C8y C    14.7000  -16.1000
            2   C8x C    13.5800  -15.4000
            3   C8x C    14.7000  -17.4300
            4   S4a S    15.8900  -15.4000
            5   C8x C    12.3900  -16.1000
            6   C8x C    13.5800  -18.0600
            7   O3c O    15.0500  -14.0700
            8   O3c O    17.2200  -14.7000
            9   N1a N    16.7300  -16.8700
            10  C8y C    12.3900  -17.4300
            11  C1b C    11.2700  -18.0600
            12  N1a N    10.0800  -17.4300
            13  X   Cl   22.3300  -18.2000
            14  O0  O    27.4400  -18.1300
            15  C8y C    14.7000  -16.1000
            16  C8x C    13.5800  -15.4000
            17  C8x C    12.3900  -16.1000
            18  C8y C    12.3900  -17.4300
            19  C1b C    11.2700  -18.0600
            20  N1a N    10.0800  -17.4300
            21  C8x C    13.5800  -18.0600
            22  C8x C    14.7000  -17.4300
            23  S4a S    15.8900  -15.4000
            24  O3c O    15.0500  -14.0700
            25  O3c O    17.2200  -14.7000
            26  N1a N    16.7300  -16.8700
            27  C8y C    14.7000  -16.1000
            28  C8x C    13.5800  -15.4000
            29  C8x C    12.3900  -16.1000
            30  C8y C    12.3900  -17.4300
            31  C1b C    11.2700  -18.0600
            32  N1a N    10.0800  -17.4300
            33  C8x C    13.5800  -18.0600
            34  C8x C    14.7000  -17.4300
            35  S4a S    15.8900  -15.4000
            36  O3c O    15.0500  -14.0700
            37  O3c O    17.2200  -14.7000
            38  N1a N    16.7300  -16.8700
            39  X   Cl   22.3300  -18.2000
            40  X   Cl   22.3300  -18.2000
            41  O0  O    27.4400  -18.1300
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12    6  10 1
            13   15  16 2
            14   15  22 1
            15   15  23 1
            16   16  17 1
            17   22  21 2
            18   23  24 2
            19   23  25 2
            20   23  26 1
            21   17  18 2
            22   18  19 1
            23   19  20 1
            24   21  18 1
            25   27  28 2
            26   27  34 1
            27   27  35 1
            28   28  29 1
            29   34  33 2
            30   35  36 2
            31   35  37 2
            32   35  38 1
            33   29  30 2
            34   30  31 1
            35   31  32 1
            36   33  30 1
BRACKET     1     8.8200  -18.8300    8.8200  -13.4400
            1    18.3400  -13.4400   18.3400  -18.8300
            1  3
  ORIGINAL  1    1   2   5  10  11  12   6   3   4   7   8   9
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30
            1   31  32  33  34  35  36  37  38
            2    20.7200  -18.7600   20.7200  -17.4300
            2    23.2400  -17.4300   23.2400  -18.7600
            2  3
  ORIGINAL  2   13
  REPEAT    2   39  40
            3    25.5500  -18.7600   25.5500  -17.4300
            3    28.1400  -17.4300   28.1400  -18.7600
            3  2
  ORIGINAL  3   14
  REPEAT    3   41
///
ENTRY       D04816            Mixture   Drug
NAME        Ethyl aminobenzoate, tetracaine hydrochloride, dibucaine hydrochloride and homosulfamine;
            Prones-pasta aroma (TN)
COMPONENT   Etyl aminobenzoate [DR:D00552], Tetracaine hydrochloride [DR:D00741], Dibucaine hydrochloride [DR:D02220], Homosulfamine [DR:D04815]
REMARK      Therapeutic category: 2710
            ATC code: N01BA53
            Product: D04816<JP>
EFFICACY    Anesthetic (topical, dental)
DBLINKS     PubChem: 17398184
///
ENTRY       D04817            Mixture   Drug
NAME        Propitocaine hydrochloride and felypressin;
            Citanest octapressin (TN)
COMPONENT   Propitocaine hydrochloride [DR:D01243], Felypressin [DR:D04137]
REMARK      Therapeutic category: 2710
            Product: D04817<JP>
EFFICACY    Anesthetic (local, dental)
INTERACTION  
DBLINKS     PubChem: 17398185
///
ENTRY       D04818            Mixture   Drug
NAME        Propitocaine hydrochloride and epinephrine bitartrate;
            Citanest (TN)
COMPONENT   Propitocaine hydrochloride [DR:D01243], Epinephrine bitartrate [DR:D02149]
REMARK      Product: D04818<US>
EFFICACY    Anesthetic (local, dental)
DBLINKS     PubChem: 17398186
///
ENTRY       D04819            Mixture   Drug
NAME        Arsenic trioxide, dibucaine hydrochloride, dl-methylephedrine hydrochloride, p-butylaminobenzoyldiethylaminoethyl hydrochloride and benzyl alcohol;
            Neoarsen black (TN)
COMPONENT   Arsenic trioxide [DR:D02106], Dibucaine hydrochloridide [DR:D02220], dl-Methylephedrine hydrochloride [DR:D02109], p-Butylaminobenzoyldiethylaminoethyl hydrochloride [DR:D01967], Benzyl alcohol [DR:D00077]
EFFICACY    Dental pulp devitalization agent
DBLINKS     PubChem: 17398187
///
ENTRY       D04820                      Drug
NAME        Lurasidone hydrochloride (JAN/USAN);
            SM 13496;
            Latuda (TN)
FORMULA     C28H36N4O2S. HCl
EXACT_MASS  528.2326
MOL_WEIGHT  529.137
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AE05
            Product: D04820<JP/US>
EFFICACY    Antipsychotic, Serotonin receptor antagonist, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
COMMENT     atypical antipsychotic
            Treatment of schizophrenia
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 367514-88-3
            PubChem: 47206606
            ChEBI: 70732
            LigandBox: D04820
ATOM        36
            1   C1y C    32.7876  -16.5933
            2   C1x C    33.4857  -15.3366
            3   C1x C    32.7178  -14.1498
            4   C1x C    31.3215  -14.1496
            5   C1x C    30.6931  -15.4064
            6   C1y C    31.3913  -16.5933
            7   C1x C    39.5595  -17.0122
            8   C1x C    39.5595  -18.4085
            9   C1y C    38.3029  -19.1066
            10  C1y C    37.0462  -18.4085
            11  C1y C    37.0462  -17.0122
            12  C1y C    38.2331  -16.3140
            13  C5x C    35.7896  -18.8273
            14  N1y N    34.8820  -17.7801
            15  C5x C    35.7198  -16.5933
            16  O5x O    35.3707  -15.2668
            17  O5x O    35.3707  -20.1538
            18  C1x C    37.8840  -17.6405
            19  C1b C    33.5555  -17.7801
            20  C1b C    30.7630  -17.7801
            21  N1y N    29.3667  -17.7799
            22  C1x C    28.6685  -16.5931
            23  C1x C    27.2722  -16.5931
            24  N1y N    26.5741  -17.8498
            25  C1x C    27.3421  -19.0366
            26  C1x C    28.7383  -19.0368
            27  C8y C    25.1778  -17.8498
            28  C8y C    24.3401  -16.7327
            29  C8y C    23.0136  -17.2214
            30  S2x S    23.0136  -18.6177
            31  N5x N    24.4099  -19.0366
            32  C8x C    24.6193  -15.3364
            33  C8x C    23.5721  -14.4289
            34  C8x C    22.2456  -14.9176
            35  C8x C    21.9664  -16.3138
            36  X   Cl   42.2125  -17.9198
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   15  16 2
            17   13  17 2
            18   12  18 1 #Up
            19    9  18 1 #Up
            20   10  13 1
            21   14  19 1
            22    1  19 1 #Up
            23    6  20 1 #Down
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   21  26 1
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   27  31 2
            37   28  32 2
            38   32  33 1
            39   33  34 2
            40   34  35 1
            41   29  35 2
///
ENTRY       D04821                      Drug
NAME        Lurosetron mesylate (USAN)
FORMULA     C17H17FN4O. CH4SO3
EXACT_MASS  408.1268
MOL_WEIGHT  408.4471
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 143486-90-2
            PubChem: 47206607
            LigandBox: D04821
ATOM        28
            1   O1d O    39.2773  -16.3145
            2   S4a S    39.2773  -17.7149
            3   C1a C    37.8769  -17.7149
            4   O1d O    40.6777  -17.7149
            5   O1d O    39.2773  -19.0453
            6   C8y C    30.5247  -17.7149
            7   C8y C    31.8551  -18.2051
            8   C8y C    30.5247  -16.3145
            9   C5x C    29.3343  -18.4152
            10  C8y C    32.6953  -17.0147
            11  N4y N    31.8551  -15.8944
            12  C1x C    29.3343  -15.6143
            13  N1y N    28.0739  -17.7149
            14  O5x O    29.3343  -19.8156
            15  C1a C    32.2752  -14.5640
            16  C1x C    28.0739  -16.3145
            17  C1b C    26.8836  -18.4152
            18  C8y C    25.6932  -17.7149
            19  C8y C    34.0953  -17.0147
            20  C8x C    34.7919  -18.2213
            21  X   F    34.7960  -15.8011
            22  C8x C    34.1006  -19.4185
            23  C8x C    32.7006  -19.4185
            24  C8y C    25.2864  -16.3753
            25  N4x N    23.8866  -16.3485
            26  C8x C    23.4285  -17.6714
            27  N5x N    24.5452  -18.5159
            28  C1a C    26.1226  -15.2695
BOND        30
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 1
            6     6   8 2
            7     6   9 1
            8     7  10 1
            9     8  11 1
            10    8  12 1
            11    9  13 1
            12    9  14 2
            13   11  15 1
            14   12  16 1
            15   13  17 1
            16   17  18 1
            17   10  11 1
            18   13  16 1
            19   10  19 2
            20   19  20 1
            21   19  21 1
            22   20  22 2
            23   22  23 1
            24   23   7 2
            25   18  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   18  27 1
            30   24  28 1
///
ENTRY       D04822                      Drug
NAME        Lurtotecan dihydrochloride (USAN)
FORMULA     C28H30N4O6. 2HCl
EXACT_MASS  590.1699
MOL_WEIGHT  591.4829
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecine derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 155773-58-3
            PubChem: 47206608
            LigandBox: D04822
ATOM        40
            1   C1x C    20.0900  -20.6500
            2   C1x C    20.0900  -19.2500
            3   O2x O    21.2800  -18.5500
            4   C8y C    22.5400  -19.2500
            5   C8y C    22.5400  -20.6500
            6   O2x O    21.2800  -21.3500
            7   C8x C    23.7300  -18.5500
            8   C8y C    24.9200  -19.2500
            9   C8y C    24.9200  -20.6500
            10  C8x C    23.7300  -21.3500
            11  C8y C    26.1800  -18.5500
            12  C8y C    27.3700  -19.2500
            13  C8y C    27.3700  -20.6500
            14  N5x N    26.1800  -21.3500
            15  C1b C    26.1800  -17.1500
            16  N1y N    24.9900  -16.4500
            17  C1x C    24.9900  -15.0500
            18  C1x C    23.8000  -14.3500
            19  N1y N    22.6100  -15.0500
            20  C1x C    22.5400  -16.3800
            21  C1x C    23.8000  -17.1500
            22  C1a C    21.3500  -14.2800
            23  C8y C    28.7000  -21.0700
            24  N4y N    29.5400  -19.9500
            25  C1x C    28.7000  -18.8300
            26  C8x C    29.2600  -22.4000
            27  C8y C    30.6600  -22.5400
            28  C8y C    31.5000  -21.3500
            29  C8y C    30.9400  -20.0900
            30  C1z C    31.2200  -23.8000
            31  C7x C    32.6200  -23.9400
            32  O7x O    33.4600  -22.8200
            33  C1x C    32.9000  -21.5600
            34  O5x O    31.7800  -18.9700
            35  O6a O    33.1800  -25.2000
            36  C1b C    29.8200  -23.8000
            37  O1a O    31.2200  -25.2000
            38  C1a C    29.1200  -25.0124
            39  X   Cl   37.4500  -22.0500
            40  X   Cl   37.4500  -22.0500
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   13  23 1
            27   23  24 1
            28   24  25 1
            29   12  25 1
            30   23  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   24  29 1
            35   27  30 1
            36   30  31 1
            37   31  32 1
            38   32  33 1
            39   28  33 1
            40   29  34 2
            41   31  35 2
            42   30  36 1 #Down
            43   30  37 1 #Up
            44   36  38 1
BRACKET     1    35.8400  -22.7500   35.8400  -21.2100
            1    38.2900  -21.2100   38.2900  -22.7500
            1  2
  ORIGINAL  1   39
  REPEAT    1   40
///
ENTRY       D04823                      Drug
NAME        Lutrelin acetate (USAN)
FORMULA     C65H85N17O12. C2H4O2
EXACT_MASS  1355.6775
MOL_WEIGHT  1356.5291
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
EFFICACY    Gonadotropin-releasing hormone receptor agonist
COMMENT     LHRH-release-stimulating peptide
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 83784-18-3
            PubChem: 47206609
            LigandBox: D04823
ATOM        98
            1   C8y C    22.1200  -13.9300
            2   C8y C    22.5400  -12.6000
            3   C1b C    20.9300  -14.6300
            4   C8x C    23.1700  -14.7700
            5   C8y C    23.8700  -12.6000
            6   C8x C    21.9100  -11.4100
            7   C1c C    20.9300  -16.0300
            8   N4x N    24.2900  -13.9300
            9   C8x C    24.5700  -11.4100
            10  C8x C    22.6100  -10.2200
            11  N1b N    19.7400  -16.7300
            12  C5a C    22.1200  -16.7300
            13  C8x C    23.9400  -10.2200
            14  C5a C    18.4800  -16.0300
            15  N1b N    23.2400  -16.0300
            16  O5a O    22.1200  -18.0600
            17  C1c C    17.2900  -16.7300
            18  O5a O    18.4800  -14.6300
            19  C1c C    24.5000  -16.7300
            20  C1b C    17.2900  -18.0600
            21  N1b N    16.1000  -16.0300
            22  C5a C    25.6900  -16.0300
            23  C1b C    24.5000  -18.0600
            24  C8y C    18.4800  -18.9000
            25  C5a C    14.8400  -16.7300
            26  N1b N    26.8800  -16.7300
            27  O5a O    25.6900  -14.6300
            28  N4x N    18.4800  -20.3000
            29  C1y C    13.6500  -16.0300
            30  O5a O    14.8400  -18.0600
            31  C1c C    28.1400  -16.0300
            32  C1x C    12.5300  -16.8700
            33  N1x N    13.1600  -14.7000
            34  C1b C    28.1400  -14.6300
            35  C5a C    29.3300  -16.7300
            36  C1x C    11.4100  -16.0300
            37  C5x C    11.8300  -14.7000
            38  C8y C    29.2600  -13.9300
            39  N1b N    30.5900  -16.0300
            40  O5a O    29.3300  -18.0600
            41  O5x O    10.9900  -13.6500
            42  C8x C    30.5900  -14.6300
            43  C8x C    29.2600  -12.5300
            44  C1c C    31.8500  -16.7300
            45  C8x C    31.7800  -13.9300
            46  C8x C    30.5900  -11.8300
            47  C5a C    33.0400  -16.0300
            48  C8y C    31.7800  -12.5300
            49  N1c N    34.2300  -16.7300
            50  O5a O    33.0400  -14.6300
            51  O1a O    33.0400  -11.8300
            52  C1c C    35.4200  -16.0300
            53  C5a C    36.6100  -16.7300
            54  C1b C    35.4200  -14.6300
            55  N1b N    37.8000  -16.0300
            56  O5a O    36.6100  -18.0600
            57  C1c C    39.0600  -16.7300
            58  C5a C    40.3200  -16.0300
            59  C1b C    39.0600  -18.0600
            60  N1y N    41.5100  -16.7300
            61  O5a O    40.3200  -14.6300
            62  C1b C    37.8000  -18.9000
            63  C1y C    42.9100  -16.7300
            64  C1x C    41.0900  -18.0600
            65  C1b C    37.8000  -20.3000
            66  C1x C    43.3300  -17.9900
            67  C5a C    44.1000  -15.9600
            68  C1x C    42.2100  -18.9700
            69  N1b N    36.6100  -21.0000
            70  N1b N    45.2900  -16.6600
            71  O5a O    44.1000  -14.6300
            72  C2c C    35.4200  -20.3000
            73  N1a N    34.2300  -21.0000
            74  N2a N    35.4200  -18.9000
            75  C1a C    34.2300  -18.1300
            76  C1c C    36.6100  -13.9300
            77  C1a C    37.8000  -14.6300
            78  C1a C    36.6100  -12.5300
            79  C8x C    19.8100  -20.7200
            80  N5x N    20.5800  -19.6000
            81  C8x C    19.8100  -18.4100
            82  C1b C    46.4800  -16.0300
            83  C1a C    47.7400  -16.7300
            84  C1b C    31.8500  -18.7600
            85  C8y C    30.6600  -19.4600
            86  C8x C    29.5400  -18.6900
            87  N4x N    28.4200  -19.4600
            88  C8y C    28.8400  -20.7900
            89  C8y C    30.2400  -20.7900
            90  C8x C    28.1400  -21.9800
            91  C8x C    28.8400  -23.1700
            92  C8x C    30.2400  -23.1700
            93  C8x C    30.9400  -21.9800
            94  O1a O    23.2570  -18.7041
            95  C6a C    45.5596  -21.6375
            96  C1a C    46.7564  -22.3415
            97  O6a O    44.3628  -22.3415
            98  O6a O    45.5596  -20.2295
BOND        104
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1 #Down
            20   17  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   24  28 1
            28   29  25 1 #Down
            29   25  30 2
            30   26  31 1
            31   29  32 1
            32   29  33 1
            33   31  34 1 #Up
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 2
            40   37  41 2
            41   38  42 2
            42   38  43 1
            43   39  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 1
            47   45  48 2
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   53  56 2
            56   55  57 1
            57   57  58 1
            58   57  59 1 #Down
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   60  63 1
            63   60  64 1
            64   62  65 1
            65   63  66 1
            66   63  67 1 #Down
            67   64  68 1
            68   65  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72   72  73 1
            73   72  74 2
            74    5   8 1
            75   10  13 1
            76   36  37 1
            77   46  48 1
            78   66  68 1
            79   49  75 1
            80   76  54 1
            81   76  77 1
            82   76  78 1
            83   28  79 1
            84   79  80 2
            85   80  81 1
            86   24  81 2
            87   70  82 1
            88   82  83 1
            89   44  84 1 #Up
            90   84  85 1
            91   85  86 2
            92   86  87 1
            93   87  88 1
            94   88  89 1
            95   85  89 1
            96   88  90 2
            97   90  91 1
            98   91  92 2
            99   92  93 1
            100  89  93 2
            101  23  94 1
            102  95  96 1
            103  95  97 1
            104  95  98 2
///
ENTRY       D04824                      Drug
NAME        Lutropin alfa (USAN/INN);
            Luveris (TN)
SEQUENCE    (alpha-subunit) APDVQDCPEC TLQENPFFSQ PGAPILQCMG CCFSRAYPTP
            LRSKKTMLVQ KNVTSESTCC VAKSYNRVTV MGGFKVENHT ACHCSTCYYH KS
            (beta-subunit) SREPLRPWCH PINAILAVEK EGCPVCITVN TTICAGYCPT
            MMRVLQAVLP PLPQVVCTYR DVRFESIRLP GCPRGVDPVV SFPVALSCRC GPCRRSTSDC
            GGPKDHPLTC DHPQLSGLLF L
  TYPE      Peptide
REMARK      ATC code: G03GA07
EFFICACY    Ovulation inducing agent, Luteinizing hormone/choriogonadotropin receptor agonist
COMMENT     Luteinizing hormone (human alfa-subunit reduced [DR:D04429]), complex with Luteinizing hormone (human beta-subunit reduced), glycoform alfa
            Treatment of chronic anovulation due to hypogonadotropic hypogonadism
TARGET      LHCGR [HSA:3973] [KO:K04248]
DBLINKS     CAS: 152923-57-4
            PubChem: 47206610
///
ENTRY       D04825                      Drug
NAME        Lyapolate sodium (USAN);
            Sodium apolate (INN);
            Sodium polyethylenesulfonate (JAN);
            Peson (TN)
FORMULA     (C2H3O3S. Na)n
REMARK      ATC code: C05BA02
EFFICACY    Anticoagulant
COMMENT     n = approximately 25
DBLINKS     CAS: 25053-27-4
            PubChem: 47206611
            LigandBox: D04825
ATOM        7
            1   S4a S    13.8600  -13.6500
            2   O1d O    15.2600  -13.6500
            3   O1d O    12.4600  -13.6500
            4   C2b C    13.8600  -12.2500
            5   O1d O    13.8600  -15.0500 #-
            6   C2a C    15.0724  -11.5500
            7   Z   Na   16.6600  -15.1200 #+
BOND        5
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     4   6 2
BRACKET     1    11.1300  -16.3800   11.1300  -10.2200
            1    18.6200  -10.2200   18.6200  -16.3800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7
  REPEAT    1 
///
ENTRY       D04826                      Drug
NAME        Lycetamine (USAN)
FORMULA     C22H47N3O
EXACT_MASS  369.3719
MOL_WEIGHT  369.6281
EFFICACY    Antibacterial (topical)
DBLINKS     CAS: 60209-20-3
            PubChem: 47206612
            LigandBox: D04826
            NIKKAJI: J18.309A
ATOM        26
            1   N1b N    37.5344  -17.5054
            2   C5a C    38.7474  -16.8051
            3   C1c C    39.9604  -17.5054
            4   C1b C    41.1733  -16.8051
            5   O5a O    38.7474  -15.4047
            6   N1a N    39.9604  -18.9058
            7   C1b C    42.3889  -17.5054
            8   C1b C    43.6020  -16.8051
            9   C1b C    44.8149  -17.5054
            10  N1a N    46.0278  -16.8051
            11  C1b C    36.3215  -16.8051
            12  C1b C    35.1085  -17.5054
            13  C1b C    33.8956  -16.8051
            14  C1a C    32.5426  -17.5054
            15  C1b C    35.1085  -17.5054
            16  C1b C    33.8956  -16.8051
            17  C1b C    35.1085  -17.5054
            18  C1b C    33.8956  -16.8051
            19  C1b C    35.1085  -17.5054
            20  C1b C    33.8956  -16.8051
            21  C1b C    35.1085  -17.5054
            22  C1b C    33.8956  -16.8051
            23  C1b C    35.1085  -17.5054
            24  C1b C    33.8956  -16.8051
            25  C1b C    35.1085  -17.5054
            26  C1b C    33.8956  -16.8051
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Down
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  14 1
BRACKET     1    33.6700  -18.2700   33.6700  -16.5200
            1    35.2100  -16.5200   35.2100  -18.2700
            1  7
  ORIGINAL  1   12  13
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26
///
ENTRY       D04827                      Drug
NAME        Lydimycin (USAN/INN)
FORMULA     C10H14N2O3S
EXACT_MASS  242.0725
MOL_WEIGHT  242.2948
EFFICACY    Antifungal
DBLINKS     CAS: 10118-85-1
            PubChem: 47206613
            LigandBox: D04827
            NIKKAJI: J92.753H
ATOM        16
            1   C5x C    27.2297  -18.0533
            2   N1x N    28.5695  -18.4604
            3   C1y C    29.3708  -17.3120
            4   C1y C    28.5261  -16.1951
            5   N1x N    27.2028  -16.6532
            6   C1y C    30.6927  -16.8513
            7   S2x S    30.6671  -15.4536
            8   C1x C    29.3272  -15.0466
            9   O5x O    26.1128  -18.8980
            10  C1b C    31.8715  -17.5524
            11  C1b C    33.1048  -16.8615
            12  C2b C    34.3130  -17.5802
            13  C2b C    35.5292  -16.8988
            14  C6a C    36.7459  -17.6222
            15  O6a O    37.9576  -16.9432
            16  O6a O    36.7279  -19.0285
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     4   8 1
            10    1   9 2
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17    6  10 1 #Up
///
ENTRY       D04828                      Drug
NAME        Lysostaphin (USAN)
EFFICACY    Antibacterial (enzyme)
DBLINKS     CAS: 9011-93-2
            PubChem: 47206614
///
ENTRY       D04830                      Drug
NAME        Maduramicin (USAN/INN)
FORMULA     C47H80O17. NH3
EXACT_MASS  933.5661
MOL_WEIGHT  934.1584
EFFICACY    Coccidiostat
COMMENT     ionophore
DBLINKS     CAS: 84878-61-5
            PubChem: 47206616
            ChEBI: 189929
            LigandBox: D04830
            NIKKAJI: J2.125.010D
ATOM        65
            1   N0  N    33.6000  -40.6000
            2   C1z C    29.2600  -35.9800
            3   O2x O    30.5900  -37.0300
            4   O2x O    28.5600  -37.1700
            5   C1x C    29.8900  -34.8600
            6   C1x C    28.5600  -34.8600
            7   C1z C    31.9200  -35.9800
            8   C1y C    27.2300  -37.1700
            9   C1x C    31.2200  -34.8600
            10  C1y C    27.2300  -34.8600
            11  C1y C    33.2500  -35.9800
            12  C1c C    26.5300  -38.3600
            13  C1y C    26.5300  -35.9800
            14  O1a O    26.5300  -33.6700
            15  O2x O    34.6500  -37.0300
            16  C1x C    33.9500  -34.7900
            17  C1y C    25.2000  -38.3600
            18  C1a C    27.2300  -39.4800
            19  C1a C    25.2000  -35.9800
            20  C1z C    35.9800  -35.9800
            21  C1x C    35.2800  -34.7900
            22  C1y C    24.5000  -39.4800
            23  C1y C    37.3100  -35.9800
            24  C1a C    36.6100  -34.7900
            25  C1y C    23.1700  -39.4800
            26  O2a O    25.2000  -40.6700
            27  O2x O    38.7100  -36.9600
            28  O2a O    22.4700  -40.6700
            29  C1y C    39.9700  -35.9800
            30  C1x C    39.3400  -34.7900
            31  C1y C    41.3700  -35.9800
            32  O2x O    42.0000  -37.1700
            33  C1y C    42.0000  -34.7900
            34  C1z C    43.3300  -37.1700
            35  C1x C    43.3300  -34.7900
            36  C1a C    41.3000  -33.6700
            37  C1y C    44.0300  -35.9800
            38  C1a C    44.7300  -37.1700
            39  O1a O    43.3300  -38.5000
            40  C1a C    45.3600  -35.9800
            41  O2a O    37.9400  -33.4600
            42  C1a C    31.9200  -37.5200
            43  C1y C    38.0100  -34.7900
            44  O2x O    24.5000  -37.1000
            45  C1z C    23.1700  -37.1000
            46  C1y C    22.4700  -38.2900
            47  C1a C    21.0700  -38.2900
            48  C1a C    21.0700  -40.6700
            49  C1a C    24.5000  -41.8600
            50  C1b C    22.4700  -35.9100
            51  C6a C    23.1700  -34.7200
            52  O6a O    24.5700  -34.7200
            53  O6a O    22.4700  -33.5300
            54  O1a O    21.7700  -37.1000
            55  C1y C    38.9200  -32.4800
            56  C1x C    40.3200  -32.4800
            57  C1y C    41.0200  -31.2900
            58  C1y C    40.3200  -30.0300
            59  C1y C    38.9200  -30.0300
            60  O2x O    38.2200  -31.2900
            61  C1a C    38.2200  -28.8400
            62  O2a O    41.0200  -28.8400
            63  C1a C    42.4200  -28.8400
            64  O2a O    42.4200  -31.2900
            65  C1a C    43.1200  -32.4800
BOND        70
            1    11  15 1
            2    11  16 1
            3    12  17 1
            4    12  18 1 #Up
            5    13  19 1 #Down
            6    20  15 1
            7    16  21 1
            8    17  22 1
            9    20  23 1
            10   20  24 1 #Down
            11   22  25 1
            12   22  26 1 #Down
            13   23  27 1
            14   23  43 1
            15   25  28 1 #Up
            16   27  29 1
            17   43  30 1
            18   29  31 1
            19   31  32 1
            20   31  33 1
            21   32  34 1
            22   33  35 1
            23   33  36 1 #Up
            24   34  37 1
            25   34  38 1 #Down
            26   34  39 1 #Up
            27   37  40 1 #Up
            28    7   9 1
            29   10  13 1
            30   20  21 1
            31   29  30 1
            32   35  37 1
            33    2   3 1 #Up
            34    2   4 1
            35    2   5 1 #Down
            36    2   6 1
            37    7   3 1
            38   43  41 1 #Up
            39    8   4 1
            40    5   9 1
            41    6  10 1
            42    7  42 1 #Down
            43    7  11 1
            44    8  12 1
            45    8  13 1
            46   10  14 1 #Up
            47   17  44 1
            48   44  45 1
            49   45  46 1
            50   25  46 1
            51   46  47 1 #Down
            52   28  48 1
            53   26  49 1
            54   45  50 1 #Up
            55   50  51 1
            56   51  52 1
            57   51  53 2
            58   45  54 1 #Down
            59   55  41 1 #Up
            60   55  56 1
            61   56  57 1
            62   57  58 1
            63   58  59 1
            64   59  60 1
            65   55  60 1
            66   59  61 1 #Up
            67   58  62 1 #Down
            68   62  63 1
            69   57  64 1 #Up
            70   64  65 1
///
ENTRY       D04832                      Drug
NAME        Magaldrate (USP/INN);
            Riopan (TN)
FORMULA     Al5H31Mg10O39S2. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: A02AD02
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 74978-16-8
            PubChem: 47206618
///
ENTRY       D04833                      Drug
NAME        Magnesium aluminum silicate (NF);
            Veegum (TN)
EFFICACY    Pharmaceutic aid (suspending)
DBLINKS     CAS: 1327-43-1
            PubChem: 47206619
///
ENTRY       D04834                      Drug
NAME        Magnesium chloride (JAN/USP)
FORMULA     MgCl2. 6H2O
EXACT_MASS  201.9861
MOL_WEIGHT  203.3027
CLASS       Gastrointestinal agent
             DG01979  Magnesium containing preparation
REMARK      ATC code: A12CC01 B05XA11
            Chemical structure group: DG00139
            Product (mixture): D04424<JP> D08814<JP>
EFFICACY    Replenisher (electrolyte)
COMMENT     Component of BSS (TN), Saliveht (TN)
INTERACTION  
DBLINKS     CAS: 7791-18-6
            PubChem: 47206620
            ChEBI: 86345
            NIKKAJI: J99.186D
ATOM        9
            1   Z   Mg    6.7373   -8.3300
            2   X   Cl    5.2414   -8.3300
            3   X   Cl    8.6014   -8.3300
            4   O0  O    13.4400   -8.2600
            5   O0  O    13.4400   -8.2600
            6   O0  O    13.4400   -8.2600
            7   O0  O    13.4400   -8.2600
            8   O0  O    13.4400   -8.2600
            9   O0  O    13.4400   -8.2600
BOND        2
            1     1   2 1
            2     1   3 1
BRACKET     1    11.3400   -9.1000   11.3400   -7.6300
            1    14.2100   -7.6300   14.2100   -9.1000
            1  6
  ORIGINAL  1    4
  REPEAT    1    5   6   7   8   9
///
ENTRY       D04835                      Drug
NAME        Magnesium gluconate (USP);
            Magnesium D-gluconate dihydratae;
            Almora (TN)
FORMULA     (C6H11O7)2. Mg. xH2O
CLASS       Gastrointestinal agent
             DG01979  Magnesium containing preparation
REMARK      ATC code: A12CC03
EFFICACY    Replenisher (magnesium)
INTERACTION  
DBLINKS     CAS: 59625-89-7
            PubChem: 47206621
            LigandBox: D04835
            NIKKAJI: J1.592.816F
ATOM        28
            1   C1c C    18.2654  -16.6250
            2   C1c C    17.0636  -15.9306
            3   C1c C    19.4788  -15.9306
            4   O1a O    18.2654  -18.0310
            5   C1c C    15.8499  -16.6250
            6   O1a O    17.0636  -14.5246
            7   C6a C    20.6925  -16.6250
            8   O1a O    19.4788  -14.5246
            9   C1b C    14.6365  -15.9306
            10  O1a O    15.8499  -18.0310
            11  O6a O    21.9059  -15.9306 #-
            12  O6a O    20.6925  -18.0310
            13  O1a O    13.4228  -16.6250
            14  Z   Mg    8.8900  -16.1000 #2+
            15  O0  O    27.0200  -16.5200
            16  C1c C    18.2654  -16.6250
            17  C1c C    17.0636  -15.9306
            18  C1c C    15.8499  -16.6250
            19  C1b C    14.6365  -15.9306
            20  O1a O    13.4228  -16.6250
            21  O1a O    15.8499  -18.0310
            22  O1a O    17.0636  -14.5246
            23  C1c C    19.4788  -15.9306
            24  C6a C    20.6925  -16.6250
            25  O6a O    21.9059  -15.9306 #-
            26  O6a O    20.6925  -18.0310
            27  O1a O    19.4788  -14.5246
            28  O1a O    18.2654  -18.0310
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   16  17 1
            14   16  23 1
            15   16  28 1 #Up
            16   17  18 1
            17   17  22 1 #Up
            18   23  24 1
            19   23  27 1 #Up
            20   18  19 1
            21   18  21 1 #Down
            22   24  25 1
            23   24  26 2
            24   19  20 1
BRACKET     1    12.1800  -18.9700   12.1800  -13.4400
            1    23.1700  -13.4400   23.1700  -18.9700
            1  2
  ORIGINAL  1    1   2   5   9  13  10   6   3   7  11  12   8   4
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28
            2    24.9200  -17.3600   24.9200  -15.7500
            2    27.7200  -15.7500   27.7200  -17.3600
            2  x
  ORIGINAL  2   15
  REPEAT    2 
///
ENTRY       D04836                      Drug
NAME        Magnesium phosphate (USP);
            Magnesium phosphate pentahydrate
FORMULA     2PO4. 3Mg. 5H2O
EXACT_MASS  351.9148
MOL_WEIGHT  352.9341
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: B05XA10
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 10233-87-1
            PubChem: 47206622
            LigandBox: D04836
ATOM        18
            1   P1b P     9.3800   -7.6300
            2   O1c O     9.3800   -6.2300
            3   O1c O     9.3800   -9.0300 #-
            4   O1c O    10.8500   -7.6300 #-
            5   O1c O     8.0500   -7.6300 #-
            6   Z   Mg    3.0800   -7.7000 #2+
            7   O0  O    15.8900   -7.7000
            8   P1b P     9.3800   -7.6300
            9   O1c O     9.3800   -9.0300 #-
            10  O1c O    10.8500   -7.6300 #-
            11  O1c O     8.0500   -7.6300 #-
            12  O1c O     9.3800   -6.2300
            13  Z   Mg    3.0800   -7.7000 #2+
            14  Z   Mg    3.0800   -7.7000 #2+
            15  O0  O    15.8900   -7.7000
            16  O0  O    15.8900   -7.7000
            17  O0  O    15.8900   -7.7000
            18  O0  O    15.8900   -7.7000
BOND        8
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     8   9 1
            6     8  10 1
            7     8  11 1
            8     8  12 2
BRACKET     1     7.1400   -9.6600    7.1400   -5.4600
            1    11.8300   -5.4600   11.8300   -9.6600
            1  2
  ORIGINAL  1    1   3   4   5   2
  REPEAT    1    8   9  10  11  12
            2     2.1000   -8.6800    2.1000   -6.6500
            2     5.1100   -6.6500    5.1100   -8.6800
            2  3
  ORIGINAL  2    6
  REPEAT    2   13  14
            3    13.7200   -8.6100   13.7200   -6.9300
            3    16.8000   -6.9300   16.8000   -8.6100
            3  5
  ORIGINAL  3    7
  REPEAT    3   15  16  17  18
///
ENTRY       D04837                      Drug
NAME        Zinc iodide
FORMULA     ZnI2
EXACT_MASS  317.7381
MOL_WEIGHT  319.2179
EFFICACY    Disinfectant
COMMENT     Component of Iodine zinc iodide for Kantop (TN)
DBLINKS     CAS: 10139-47-6
            PubChem: 17398188
            NIKKAJI: J44.260G
ATOM        3
            1   Z   Zn   20.5800  -15.1900
            2   X   I    21.9800  -15.1900
            3   X   I    19.1800  -15.1900
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D04838            Mixture   Drug
NAME        Zinc iodide and iodine;
            Iodine zinc iodide for Kantop (TN)
COMPONENT   Zinc iodide [DR:D04837], Iodine [DR:D00108]
EFFICACY    Disinfectant
DBLINKS     PubChem: 17398189
///
ENTRY       D04839                      Drug
NAME        Magnesium silicate (JP18/NF);
            Florisil
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
             DG01979  Magnesium containing preparation
REMARK      ATC code: A02AA05
            Chemical structure group: DG01996
EFFICACY    Antacid, Pharmaceutic aid (tablet excipient)
INTERACTION  
DBLINKS     CAS: 1343-88-0
            PubChem: 47206623
            NIKKAJI: J1.405.407C
///
ENTRY       D04840            Mixture   Drug
NAME        Dental phenol with camphor (JP18);
            Phenol and camphor;
            Camphenic (TN)
COMPONENT   Phenol [DR:D00033], (dl-Camphor [DR:D00098] | d-Camphor [DR:D06392])
REMARK      Therapeutic category: 2730
            Product: D04840<JP>
EFFICACY    Analgesic, Disinfectant
INTERACTION  
DBLINKS     PubChem: 17398190
///
ENTRY       D04841                      Drug
NAME        Malethamer (USAN/INN)
EFFICACY    Antiperistaltic
COMMENT     High molecular copolymer of ethylene maleic anhydride, cross-linked with 1 to 2 percent, by weight, of vinyl crotonate
DBLINKS     CAS: 67832-40-0
            PubChem: 47206624
///
ENTRY       D04842            Mixture   Drug
NAME        Formalin and cresol;
            Formalin cresol (TN)
COMPONENT   Formalin [DR:D00017], Cresol [DR:D01960]
REMARK      Therapeutic category: 2730
            Product: D04842<JP>
EFFICACY    Disinfectant
DBLINKS     PubChem: 17398191
///
ENTRY       D04843                      Drug
NAME        Malic acid (NF);
            Malate
FORMULA     C4H6O5
EXACT_MASS  134.0215
MOL_WEIGHT  134.0874
REMARK      Same as: C00711
EFFICACY    Pharmaceutic aid (acidifying agent)
DBLINKS     CAS: 617-48-1
            PubChem: 47206625
            ChEBI: 6650
            LigandBox: D04843
            NIKKAJI: J237.180D
ATOM        9
            1   O6a O    30.7070  -19.2086
            2   C6a C    31.9112  -19.9039
            3   C1c C    33.1156  -19.2086
            4   C1b C    34.3198  -19.9039
            5   C6a C    35.5241  -19.2086
            6   O6a O    36.7285  -19.9039
            7   O6a O    31.9112  -21.2944
            8   O6a O    35.5241  -17.8182
            9   O1a O    33.1156  -17.8183
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1
///
ENTRY       D04844            Mixture   Drug
NAME        Paraformaldehyde and dibucaine hydrochloride;
            Periodon (TN)
COMPONENT   Paraformaldehyde [DR:D01494], Dibucaine hydrochloride [DR:D02220]
REMARK      Therapeutic category: 2730
            Product: D04844<JP>
EFFICACY    Disinfectant
DBLINKS     CAS: 617-48-1
            PubChem: 17398192
            NIKKAJI: J237.180D
///
ENTRY       D04845                      Drug
NAME        Maltitol (NF)
FORMULA     C12H24O11
EXACT_MASS  344.1319
MOL_WEIGHT  344.3124
EFFICACY    Sweetener
DBLINKS     CAS: 585-88-6
            PubChem: 47206626
            ChEBI: 68428
            LigandBox: D04845
            NIKKAJI: J60.868H
ATOM        23
            1   C1c C    43.1329  -24.2971
            2   C1c C    44.4634  -24.2971
            3   O2a O    42.0825  -25.5576
            4   C1y C    40.8220  -26.2579
            5   O2x O    39.6315  -25.5576
            6   C1y C    40.8220  -27.5884
            7   C1y C    38.4410  -26.2579
            8   C1y C    39.6315  -28.2887
            9   O1a O    42.0825  -28.2887
            10  C1y C    38.4410  -27.5884
            11  C1b C    37.2504  -25.5576
            12  O1a O    39.6315  -29.6893
            13  O1a O    37.2504  -28.2887
            14  O1a O    36.0599  -26.2579
            15  C1c C    42.5026  -23.0365
            16  O1a O    43.2730  -21.9161
            17  C1c C    45.1637  -25.4875
            18  C1b C    46.5643  -25.4875
            19  O1a O    45.1637  -23.1066
            20  O1a O    44.4634  -26.7481
            21  O1a O    47.2646  -24.2971
            22  C1b C    41.0905  -23.0086
            23  O1a O    40.4830  -21.6950
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     4   3 1 #Down
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1 #Down
            9     7  10 1
            10    7  11 1 #Up
            11    8  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    8  10 1
            15    1  15 1
            16   15  16 1 #Up
            17    2  17 1
            18   17  18 1
            19    2  19 1 #Down
            20   17  20 1 #Down
            21   18  21 1
            22   15  22 1
            23   22  23 1
///
ENTRY       D04846            Mixture   Drug
NAME        Formalin and Guaiacol;
            Formalin-guaiacol FG (TN)
COMPONENT   Formalin [DR:D00017], Guaiacol [DR:D00117]
REMARK      Therapeutic category: 2730
            Product: D04846<JP>
EFFICACY    Disinfectant
DBLINKS     PubChem: 17398193
///
ENTRY       D04847            Mixture   Drug
NAME        Guaiacol and parachlorophenol;
            Methocol (TN)
COMPONENT   Guaiacol [DR:D00117], Parachlorophenol [DR:D00149]
REMARK      Therapeutic category: 2730
            Product: D04847<JP>
EFFICACY    Analgesic, Disinfectant
DBLINKS     PubChem: 17398194
///
ENTRY       D04848                      Drug
NAME        Mangafodipir trisodium (USAN);
            Teslascan (TN)
FORMULA     C22H24N4O14P2. 3Na. 3H. Mn
EXACT_MASS  757.0073
MOL_WEIGHT  757.3231
REMARK      ATC code: V08CA05
            Chemical structure group: DG01185
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 140678-14-4
            PubChem: 47206627
            LigandBox: D04848
ATOM        46
            1   C8y C    24.5396   -4.5650
            2   C8y C    23.3167   -5.2465
            3   C1b C    23.2954   -6.6463
            4   O1a O    25.7559   -5.2920 #-
            5   C8y C    24.5609   -3.1652
            6   N5x N    23.3593   -2.4468
            7   C8x C    22.1363   -3.1283
            8   C8y C    22.1150   -4.5281
            9   C1b C    24.4300   -9.8000
            10  N1c N    25.8300   -9.8000
            11  O6a O    24.7100   -7.0951 #-
            12  C6a C    23.7300   -8.5876
            13  C1b C    26.5300  -11.0124
            14  C1b C    27.9300  -11.0124
            15  O6a O    22.3302   -8.5876
            16  O6a O    27.6500   -9.8000 #-
            17  C6a C    30.0300   -9.8000
            18  C1b C    30.7300   -8.5876
            19  N1c N    30.0300   -7.3751
            20  C1b C    31.2287   -6.6696
            21  C8y C    31.2261   -5.2697
            22  C8y C    30.0125   -4.5718
            23  O6a O    30.7300  -11.0124
            24  O1a O    28.7865   -5.2825 #-
            25  C8y C    32.4373   -4.5675
            26  C8x C    32.4348   -3.1675
            27  N5x N    31.2212   -2.4697
            28  C8y C    30.0100   -3.1718
            29  C1a C    25.7973   -2.4764
            30  C1a C    28.8022   -2.4772
            31  C1b C    33.6229   -5.2492
            32  O2b O    34.8165   -4.5570
            33  P1b P    36.0072   -5.2416
            34  O1c O    37.2197   -5.9416
            35  C1b C    20.8867   -5.2125
            36  O2b O    19.6510   -4.4742
            37  P1b P    18.4403   -5.1493
            38  O1c O    17.2279   -5.8493
            39  O1c O    17.7552   -3.9426 #-
            40  O1c O    19.1371   -6.3764 #-
            41  O1c O    36.6954   -4.0466 #-
            42  O1c O    35.2983   -6.4728 #-
            43  Z   Mn   26.8800   -7.3500 #2+
            44  Z   Na   34.7200   -9.5900 #+
            45  Z   Na   34.7200   -9.5900 #+
            46  Z   Na   34.7200   -9.5900 #+
BOND        43
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     1   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   2 2
            9     9  10 1
            10   11  12 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   12  15 2
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   17  23 2
            22   14  19 1
            23   22  24 1
            24   21  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   22  28 2
            29    3  10 1
            30    5  29 1
            31   28  30 1
            32   25  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 2
            36    8  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 2
            40   37  39 1
            41   37  40 1
            42   33  41 1
            43   33  42 1
BRACKET     1    33.8800  -10.4300   33.8800   -8.8200
            1    35.9800   -8.8200   35.9800  -10.4300
            1  3
  ORIGINAL  1   44
  REPEAT    1   46  47
            2    38.0100  -10.4300   38.0100   -8.8900
            2    39.7600   -8.8900   39.7600  -10.4300
            2  3
  ORIGINAL  2   45
  REPEAT    2   48  49
///
ENTRY       D04849                      Drug
NAME        dl-Menthol (JP18)
FORMULA     C10H20O
EXACT_MASS  156.1514
MOL_WEIGHT  156.2652
REMARK      Chemical structure group: DG01385
            Product (DG01385): D00064<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     enantiomer
            Component of Phenol with thymol (TN)
TARGET      TRPM8 [HSA:79054] [KO:K04983]
            TRPA1 [HSA:8989] [KO:K04984]
DBLINKS     CAS: 89-78-1
            PubChem: 47206628
            ChEBI: 76310
            LigandBox: D04849
            NIKKAJI: J220.553J J237.256H
ATOM        11
            1   C1y C    28.9998  -20.8058
            2   C1y C    30.1909  -20.1052
            3   C1x C    27.8087  -20.1052
            4   C1c C    28.9998  -22.2071
            5   C1x C    30.1909  -18.7039
            6   O1a O    31.4521  -20.8058
            7   C1x C    27.8087  -18.7039
            8   C1a C    30.1909  -22.9078
            9   C1a C    27.7387  -22.9078
            10  C1y C    28.9998  -18.0033
            11  C1a C    28.9998  -16.6020
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    7  10 1
///
ENTRY       D04850            Mixture   Drug
NAME        Phenol, thymol and dl-menthol;
            Phenol with thymol (TN)
COMPONENT   Phenol [DR:D00033], Thymol [DR:D01039], dl-Menthol [DR:D04849]
EFFICACY    Analgesic, Disinfectant (dental)
DBLINKS     PubChem: 17398195
///
ENTRY       D04851            Mixture   Drug
NAME        Disodium edetate hydrate and cetrimide;
            Morhonine (TN)
COMPONENT   Disodium edetate hydrate [DR:D01802], Cetrimide [DR:D02164]
REMARK      Therapeutic category: 2790
            Product: D04851<JP>
EFFICACY    Decalcify agent
DBLINKS     PubChem: 17398196
///
ENTRY       D04852                      Drug
NAME        Manganese chloride (USP);
            Manganese chloride tetrahydrate (JAN);
            Lumenhance (TN)
FORMULA     MnCl2. 4H2O
EXACT_MASS  196.918
MOL_WEIGHT  197.9052
REMARK      Therapeutic category: 7290
            Product: D04852<JP/US>
            Product (mixture): D04956<JP>
EFFICACY    Diagnostic aid (contrast medium), Supplement (trace mineral)
COMMENT     Component of Elemenmic (TN)
INTERACTION  
DBLINKS     CAS: 13446-34-9
            PubChem: 47206629
            ChEBI: 86368
            NIKKAJI: J98.995I
ATOM        7
            1   X   Cl    6.7200  -12.6000
            2   Z   Mn    8.2824  -11.9000
            3   X   Cl   10.0549  -12.6000
            4   O0  O    14.6300  -12.2500
            5   O0  O    14.6300  -12.2500
            6   O0  O    14.6300  -12.2500
            7   O0  O    14.6300  -12.2500
BOND        2
            1     1   2 1
            2     2   3 1
BRACKET     1    12.6000  -13.2300   12.6000  -11.3400
            1    15.3300  -11.3400   15.3300  -13.2300
            1  4
  ORIGINAL  1    4
  REPEAT    1    5   6   7
///
ENTRY       D04853                      Drug
NAME        Manganese gluconate (USP)
FORMULA     (C6H11O7)2. Mn. xH2O
EFFICACY    Supplement (manganese)
DBLINKS     CAS: 6485-39-8
            PubChem: 47206630
            LigandBox: D04853
ATOM        28
            1   C1c C    18.2596  -16.6908
            2   C1c C    17.0583  -15.9967
            3   C1c C    19.4725  -15.9967
            4   O1a O    18.2596  -18.0962
            5   C1c C    15.8451  -16.6908
            6   O1a O    17.0583  -14.5913
            7   C6a C    20.6857  -16.6908
            8   O1a O    19.4725  -14.5913
            9   C1b C    14.6322  -15.9967
            10  O1a O    15.8451  -18.0962
            11  O6a O    21.8986  -15.9967 #-
            12  O6a O    20.6857  -18.0962
            13  O1a O    13.4190  -16.6908
            14  Z   Mn    8.8879  -16.1660 #2+
            15  O0  O    27.0103  -16.5858
            16  C1c C    18.2596  -16.6908
            17  C1c C    17.0583  -15.9967
            18  C1c C    15.8451  -16.6908
            19  C1b C    14.6322  -15.9967
            20  O1a O    13.4190  -16.6908
            21  O1a O    15.8451  -18.0962
            22  O1a O    17.0583  -14.5913
            23  C1c C    19.4725  -15.9967
            24  C6a C    20.6857  -16.6908
            25  O6a O    21.8986  -15.9967 #-
            26  O6a O    20.6857  -18.0962
            27  O1a O    19.4725  -14.5913
            28  O1a O    18.2596  -18.0962
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   16  17 1
            14   16  23 1
            15   16  28 1 #Up
            16   17  18 1
            17   17  22 1 #Up
            18   23  24 1
            19   23  27 1 #Up
            20   18  19 1
            21   18  21 1 #Down
            22   24  25 1
            23   24  26 2
            24   19  20 1
BRACKET     1    12.1100  -18.9700   12.1100  -13.4400
            1    23.1000  -13.4400   23.1000  -18.9700
            1  2
  ORIGINAL  1    1   2   5   9  13  10   6   3   7  11  12   8   4
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28
            2    24.8500  -17.3600   24.8500  -15.7500
            2    27.6500  -15.7500   27.6500  -17.3600
            2  x
  ORIGINAL  2   15
  REPEAT    2 
///
ENTRY       D04854                      Drug
NAME        Manganese sulfate (USP);
            Manganese sulfate monohydrate;
            Manganese sulfate (TN)
FORMULA     SO4. Mn. H2O
EXACT_MASS  168.9003
MOL_WEIGHT  169.0159
EFFICACY    Supplement (manganese)
DBLINKS     CAS: 10034-96-5
            PubChem: 47206631
            ChEBI: 86364
            LigandBox: D04854
ATOM        7
            1   S4a S    22.6100  -18.9700
            2   O1d O    22.6100  -17.5700
            3   O1d O    22.6100  -20.3700
            4   O1d O    24.0100  -18.9700 #-
            5   O1d O    21.2100  -18.9700 #-
            6   Z   Mn   18.2000  -18.9700 #2+
            7   O0  O    27.4400  -19.0400
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       D04855                      Drug
NAME        Ethanol for disinfection (JP18);
            Ethanol for disinfection (TN)
REMARK      Same as: C00469
            Therapeutic category: 2615
            ATC code: D08AX08 V03AB16 V03AZ01
            Chemical structure group: DG00430
            Product (DG00430): D00068<JP> D04855<JP> D06542<JP>
            Product (mixture): D10301<JP>
EFFICACY    Disinfectant (topical)
COMMENT     Ethanol for disinfection is included 76.9 - 81.4 volume percent Alcohol [DR:D00068].
INTERACTION  
DBLINKS     PubChem: 47206632
///
ENTRY       D04856            Mixture   Drug
NAME        Sulfathiazole, diethylaminoethyl p-butylaminobenzoate hydrochloride, iodoform and calcium hydroxide;
            Calvital (TN)
COMPONENT   Sulfathiazole [DR:D01047], Diethylaminoethyl p-butylaminobenzoate hydrochloride [DR:D01967], Iodoform [DR:D01910], Calcium hydroxide [DR:D01083]
REMARK      Therapeutic category: 2750
            Product: D04856<JP>
EFFICACY    Pulp capping agent
COMMENT     See [DR:D01967] Calvital liquid (TN)
DBLINKS     PubChem: 17398197
///
ENTRY       D04857            Mixture   Drug
NAME        Zinc oxide and eugenol;
            Neodyne (TN)
COMPONENT   Zinc oxide [DR:D01170], Eugenol [DR:D04117]
REMARK      Therapeutic category: 2750
            Product: D04857<JP>
EFFICACY    Pulp capping agent
DBLINKS     PubChem: 17398198
///
ENTRY       D04858                      Drug
NAME        Mapatumumab (USAN/INN)
FORMULA     C6388H9856N1712O1998S46
EXACT_MASS  143990.9409
MOL_WEIGHT  144079.8698
EFFICACY    Antineoplastic, TRAIL receptor 1 antibody
COMMENT     Monoclonal antibody
TARGET      TNFRSF10A (TRAILR1, CD261) [HSA:8797] [KO:K04722]
DBLINKS     CAS: 658052-09-6
            PubChem: 47206633
///
ENTRY       D04859                      Drug
NAME        Maribavir (JAN/USAN/INN);
            Camvia (TN);
            Livtencity (TN)
FORMULA     C15H19Cl2N3O4
EXACT_MASS  375.0753
MOL_WEIGHT  376.2351
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: J05AX10
            Product: D04859<US>
EFFICACY    Antiviral
  DISEASE   Cytomegalovirus infection [DS:H00368]
COMMENT     L-ribofuranosyl nucleoside
            Treatment of cytomegalovirus infections
TARGET      HCMV pUL97 protein kinase
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 176161-24-3
            PubChem: 47206634
            LigandBox: D04859
            NIKKAJI: J1.159.817J
ATOM        24
            1   C1y C    12.7400  -27.0900
            2   C1y C    11.3400  -27.0900
            3   C1y C    10.9200  -25.7600
            4   O2x O    12.0400  -24.9900
            5   C1y C    13.1600  -25.7600
            6   O1a O    13.5100  -28.2100
            7   O1a O    10.5700  -28.2100
            8   C1b C     9.7300  -25.0600
            9   O1a O     8.5400  -25.7600
            10  N4y N    14.3500  -25.0600
            11  C8y C    17.9491  -27.0906
            12  C8y C    16.7944  -27.8823
            13  C8x C    15.5441  -27.2967
            14  C8y C    15.4089  -25.8617
            15  C8y C    16.5636  -25.0700
            16  C8x C    17.8534  -25.7133
            17  C8y C    14.8383  -23.7916
            18  N5x N    16.1974  -23.7933
            19  N1b N    14.0466  -22.6369
            20  C1c C    14.6322  -21.3867
            21  C1a C    13.8800  -20.2898
            22  C1a C    15.9517  -21.4006
            23  X   Cl   16.9296  -29.3173
            24  X   Cl   19.2389  -27.7339
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     2   7 1 #Up
            8     3   8 1 #Down
            9     8   9 1
            10    5  10 1 #Down
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   14  10 1
            18   17  18 2
            19   15  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   12  23 1
            25   11  24 1
            26   10  17 1
///
ENTRY       D04860                      Drug
NAME        Maropitant citrate (USAN)
FORMULA     C32H40N2O. C6H8O7. H2O
EXACT_MASS  678.3516
MOL_WEIGHT  678.8116
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 359875-09-5
            PubChem: 47206635
            LigandBox: D04860
ATOM        49
            1   C1d C    26.9394  -16.0635
            2   C1b C    25.7472  -16.7490
            3   C1b C    28.1318  -16.7430
            4   C6a C    27.6192  -14.8653
            5   O1a O    26.2424  -14.8653
            6   C6a C    24.5606  -16.0693
            7   C6a C    28.1202  -18.1198
            8   O6a O    26.9221  -13.6674
            9   O6a O    29.0016  -14.8653
            10  O6a O    23.3682  -16.7605
            11  O6a O    24.5467  -14.6927
            12  O6a O    29.3126  -18.8110
            13  O6a O    26.9221  -18.8051
            14  O0  O    27.1003  -20.8744
            15  C1y C    16.6815  -16.9953
            16  C1c C    16.6815  -18.4073
            17  C8y C    15.4814  -19.1133
            18  C8y C    17.9523  -19.1133
            19  C8x C    15.4814  -20.5252
            20  C8x C    17.9523  -20.5252
            21  C8x C    14.2812  -18.4073
            22  C8x C    13.0104  -19.1133
            23  C8x C    13.0104  -20.5252
            24  C8x C    14.2812  -21.2312
            25  C8x C    19.1525  -21.2312
            26  C8x C    20.3527  -20.5252
            27  C8x C    20.3527  -19.1133
            28  C8x C    19.1525  -18.4073
            29  N1y N    18.1641  -16.2181
            30  C1x C    18.1641  -14.8773
            31  C1x C    19.7173  -16.9953
            32  C1y C    17.4581  -15.1597
            33  C1x C    17.4581  -14.1713
            34  C1x C    19.0113  -15.8657
            35  C1y C    16.0462  -16.0069
            36  N1b N    15.0478  -15.0086
            37  C1b C    13.6358  -15.0086
            38  C8y C    12.9367  -13.7976
            39  C8y C    13.6346  -12.5892
            40  C8x C    12.9287  -11.3663
            41  C8x C    11.5168  -11.3661
            42  C8y C    10.8188  -12.5745
            43  C8x C    11.5247  -13.7974
            44  O2a O    15.0575  -12.5892
            45  C1a C    15.7510  -11.3880
            46  C1d C     9.4101  -12.5742
            47  C1a C     8.0031  -12.5742
            48  C1a C     9.4101  -11.1999
            49  C1a C     9.4101  -14.0138
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   15  16 1 #Up
            14   16  17 1
            15   16  18 1
            16   17  19 1
            17   18  20 1
            18   17  21 2
            19   21  22 1
            20   22  23 2
            21   23  24 1
            22   19  24 2
            23   20  25 2
            24   25  26 1
            25   26  27 2
            26   27  28 1
            27   18  28 2
            28   15  29 1
            29   29  30 1
            30   29  31 1
            31   35  32 1
            32   30  33 1
            33   31  34 1
            34   32  33 1
            35   32  34 1
            36   15  35 1
            37   35  36 1 #Up
            38   36  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1
            46   39  44 1
            47   44  45 1
            48   42  46 1
            49   46  47 1
            50   46  48 1
            51   46  49 1
///
ENTRY       D04861            Mixture   Drug
NAME        Cresol, formalin, clove oil and zinc oxide;
            Palpack V (TN)
COMPONENT   Cresol [DR:D01960], Formalin [DR:D00017], Clove oil [DR:D06823], Zinc oxide [DR:D01170]
REMARK      Therapeutic category: 2750
            Product: D04861<JP>
EFFICACY    Pulp capping agent
DBLINKS     PubChem: 17398199
///
ENTRY       D04862                      Drug
NAME        Masoprocol (USAN/INN);
            meso-Nordihydroguaiaretic acid;
            Actinex (TN)
FORMULA     C18H22O4
EXACT_MASS  302.1518
MOL_WEIGHT  302.3649
REMARK      ATC code: L01XX10
EFFICACY    Anti-inflammatory, Antineoplastic
TARGET      EGFR [HSA:1956] [KO:K04361]
            IGF1 [HSA:3479] [KO:K05459]
INTERACTION  
DBLINKS     CAS: 27686-84-6
            PubChem: 47206636
            ChEBI: 73468
            LigandBox: D04862
            NIKKAJI: J262.609H
ATOM        22
            1   C8y C    12.3200  -17.4300
            2   C8y C    12.3200  -18.8300
            3   C8x C    13.5324  -19.5300
            4   C8x C    14.7449  -18.8300
            5   C8y C    14.7449  -17.4300
            6   C8x C    13.5324  -16.7300
            7   C1b C    15.9760  -16.7190
            8   O1a O    11.1076  -19.5300
            9   C1c C    17.1812  -17.4147
            10  C1c C    18.3635  -16.7319
            11  C1b C    19.5575  -17.4212
            12  C1a C    17.1816  -18.8296
            13  O1a O    11.1076  -16.7300
            14  C1a C    18.3635  -15.3302
            15  C8y C    20.7454  -16.7352
            16  C8x C    21.9365  -17.4229
            17  C8y C    23.1490  -16.7229
            18  C8y C    23.1490  -15.3229
            19  C8x C    21.9579  -14.6352
            20  C8x C    20.7455  -15.3352
            21  O1a O    24.3740  -14.6155
            22  O1a O    24.3802  -17.4339
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Down
            13    1  13 1
            14   10  14 1 #Up
            15   11  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   17  22 1
///
ENTRY       D04863                      Drug
NAME        Mavacoxib (USAN)
FORMULA     C16H11F4N3O2S
EXACT_MASS  385.0508
MOL_WEIGHT  385.3361
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Coxibs
            Treatment of pain, inflammation, and fever
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 170569-88-7
            PubChem: 47206637
            ChEBI: 76207
            LigandBox: D04863
ATOM        26
            1   C8y C    28.4441  -19.6634
            2   C1d C    29.8457  -19.6634
            3   N5x N    27.6031  -18.5422
            4   N4y N    26.2950  -18.9626
            5   C8y C    26.2950  -20.3642
            6   C8x C    27.6031  -20.7847
            7   X   F    29.8457  -21.0650
            8   X   F    31.2472  -19.6634
            9   X   F    29.8457  -18.2619
            10  C8y C    22.6509  -16.8603
            11  C8x C    22.6509  -18.2619
            12  C8x C    23.8656  -18.9626
            13  C8y C    25.0803  -18.2619
            14  C8x C    25.0803  -16.8603
            15  C8x C    23.8656  -16.1595
            16  C8x C    22.6509  -21.0650
            17  C8y C    22.6509  -22.4666
            18  C8x C    23.8656  -23.1674
            19  C8x C    25.0803  -22.4666
            20  C8y C    25.0803  -21.0650
            21  C8x C    23.8656  -20.3642
            22  X   F    21.4372  -23.1676
            23  S4a S    21.4372  -16.1593
            24  O3c O    22.1370  -14.9447
            25  O3c O    20.7354  -17.3742
            26  N1a N    20.2215  -15.4587
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     2   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   20   5 1
            24   17  22 1
            25   10  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1
///
ENTRY       D04864                      Drug
NAME        Maytansine (USAN)
FORMULA     C34H46ClN3O10
EXACT_MASS  691.2872
MOL_WEIGHT  692.1961
SOURCE      Maytenus [TAX:123430]
REMARK      Same as: C10606
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     maytansinoid
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 35846-53-8
            PubChem: 47206638
            ChEBI: 6701
            PDB-CCD: 3GT
            LigandBox: D04864
            NIKKAJI: J282.023D
ATOM        48
            1   C1z C    23.2539  -19.8145
            2   C1y C    21.8496  -19.8203
            3   C1y C    23.9532  -21.0265
            4   O2x O    22.5606  -21.0324
            5   C1a C    23.9415  -18.5967
            6   C1y C    20.9461  -18.6083
            7   C1x C    25.3457  -21.0265
            8   O7a O    23.2598  -22.2270
            9   C1y C    20.9638  -17.0817
            10  C1a C    19.7519  -18.5967
            11  C5x C    26.0393  -19.8145
            12  C7a C    23.9591  -23.4389
            13  C1x C    22.1000  -16.4173
            14  O7x O    19.6995  -16.4699
            15  N1y N    27.4378  -19.8145
            16  O5x O    25.3283  -18.5967
            17  C1c C    25.3517  -23.4389
            18  O6a O    23.2539  -24.6510
            19  C1z C    22.1234  -15.0713
            20  C7x C    19.6995  -15.0713
            21  C8y C    28.1254  -18.6083
            22  C1a C    28.1254  -21.0208
            23  N1c N    26.0567  -24.6510
            24  C1a C    26.0509  -22.2210
            25  C1y C    23.3413  -14.3721
            26  N1x N    20.9174  -14.3663
            27  O1a O    22.1119  -13.3871
            28  O6a O    18.4874  -14.3663
            29  C8x C    28.1544  -17.2215
            30  C8y C    29.3256  -19.3250
            31  C5a C    27.4494  -24.6510
            32  C1a C    25.3457  -25.8630
            33  C2x C    24.5534  -15.0771
            34  O2a O    23.3296  -12.9619
            35  C8y C    29.3723  -16.5339
            36  C8y C    30.6135  -18.6491
            37  X   Cl   29.3140  -20.7235
            38  C1a C    28.1487  -25.8630
            39  O5a O    28.1370  -23.4332
            40  C2x C    25.7712  -14.3895
            41  C1a C    24.5417  -12.2569
            42  C8x C    30.5668  -17.2565
            43  C1x C    29.3899  -15.1354
            44  O2a O    31.7497  -19.3426
            45  C2x C    26.9775  -15.1004
            46  C2y C    28.1894  -14.4245
            47  C1a C    32.9617  -18.6433
            48  C1a C    28.1837  -13.0202
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   19  25 1
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   23  31 1
            31   23  32 1
            32   25  33 1
            33   25  34 1 #Down
            34   29  35 1
            35   30  36 2
            36   30  37 1
            37   31  38 1
            38   31  39 2
            39   33  40 2
            40   34  41 1
            41   35  42 2
            42   35  43 1
            43   36  44 1
            44   40  45 1
            45   43  46 1
            46   44  47 1
            47   46  48 1
            48    2   4 1
            49   20  26 1
            50   36  42 1
            51   45  46 2
///
ENTRY       D04865            Mixture   Drug
NAME        Tetracycline hydrochloride and Epidihydrocholesterin;
            Tetracycline presteron (TN)
COMPONENT   Tetracycline hydrochloride [DR:D02122], Epidihydrocholesterin [DR:D01527]
REMARK      Therapeutic category: 2760
            ATC code: J01AA20
            Product: D04865<JP>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 17398200
///
ENTRY       D04866                      Drug
NAME        Freeze-dried live attenuated measles vaccine (JP18)
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BD01
            Product: D04866<JP>
            Product (mixture): D08804<JP>
EFFICACY    Active immunization (measles)
INTERACTION  
DBLINKS     PubChem: 17398201
///
ENTRY       D04867            Mixture   Drug
NAME        Fradiomycin sulfate and hydrocortisone acetate;
            Fradiomycin celludent (TN)
COMPONENT   Fradiomycin sulfate [DR:D01618], Hydrocortisone acetate [DR:D00165]
EFFICACY    Antibacterial (dental)
DBLINKS     PubChem: 17398202
///
ENTRY       D04868                      Drug
NAME        Mebeverine hydrochloride (USAN)
FORMULA     C25H35NO5. HCl
EXACT_MASS  465.2282
MOL_WEIGHT  466.01
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA04
            Chemical structure group: DG00030
EFFICACY    Antispasmodic, Smooth muscle relaxant, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 2753-45-9
            PubChem: 47206639
            LigandBox: D04868
            NIKKAJI: J310.936D
ATOM        32
            1   C8y C    15.8900  -20.0200
            2   C8y C    15.8900  -18.6200
            3   C8x C    17.0800  -17.9200
            4   C8y C    18.3400  -18.6200
            5   C8x C    18.3400  -20.0200
            6   C8x C    17.0800  -20.7200
            7   O2a O    14.7000  -20.7200
            8   C1a C    13.4400  -20.0200
            9   C1a C    13.4400  -18.6200
            10  O2a O    14.7000  -17.9200
            11  C7a C    19.5300  -17.9200
            12  O7a O    20.7200  -18.6200
            13  O6a O    19.5300  -16.5200
            14  C1b C    21.9381  -17.9299
            15  C1b C    23.1195  -18.6250
            16  C1b C    24.3249  -17.9420
            17  C1b C    25.4961  -18.6309
            18  N1c N    26.7065  -17.9449
            19  C1c C    27.9266  -18.6629
            20  C1b C    29.1357  -17.9784
            21  C1a C    27.9146  -20.0899
            22  C1b C    26.7175  -16.5202
            23  C1a C    27.9523  -15.8198
            24  C8y C    30.3354  -18.6848
            25  C8x C    30.3236  -20.0899
            26  C8x C    31.5300  -20.8002
            27  C8y C    32.7483  -20.1104
            28  C8x C    32.7602  -18.7053
            29  C8x C    31.5537  -17.9951
            30  O2a O    33.9544  -20.8204
            31  C1a C    35.1822  -20.1255
            32  X   Cl   30.8000  -22.4000
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9  10 1
            10    2  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   18  22 1
            23   22  23 1
            24   20  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   24  29 1
            31   27  30 1
            32   30  31 1
///
ENTRY       D04869                      Drug
NAME        Mebrofenin (USP/INN)
FORMULA     C15H19BrN2O5
EXACT_MASS  386.0477
MOL_WEIGHT  387.2258
REMARK      Product: D04869<US>
EFFICACY    Diagnostic aid (hepatobiliary function determination)
COMMENT     Component of Choletec (TN)
            Methyliminodiacetic acid derivative
DBLINKS     CAS: 78266-06-5
            PubChem: 47206640
            LigandBox: D04869
            NIKKAJI: J32.494I
ATOM        23
            1   C8y C    20.8600  -16.2400
            2   C8y C    20.8600  -17.6400
            3   C8x C    22.0500  -18.3400
            4   C8y C    23.3100  -17.6400
            5   C8y C    23.3100  -16.2400
            6   C8y C    22.0500  -15.5400
            7   C1a C    22.0500  -14.1400
            8   C1a C    19.6700  -18.3400
            9   N1b N    24.5000  -15.5400
            10  X   Br   19.6700  -15.5400
            11  C5a C    25.6900  -16.2400
            12  C1a C    24.5000  -18.3400
            13  C1b C    26.8800  -15.5400
            14  O5a O    25.6900  -17.6400
            15  N1c N    28.0700  -16.2400
            16  C1b C    29.2600  -15.5400
            17  C1b C    28.0700  -17.6400
            18  C6a C    29.2486  -14.1400
            19  C6a C    29.2824  -18.3400
            20  O6a O    28.0392  -13.4548
            21  O6a O    30.4638  -13.4252
            22  O6a O    30.4779  -17.6496
            23  O6a O    29.2825  -19.7398
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    1  10 1
            11    9  11 1
            12    4  12 1
            13   11  13 1
            14   11  14 2
            15   13  15 1
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   17  19 1
            20   18  20 2
            21   18  21 1
            22   19  22 1
            23   19  23 2
///
ENTRY       D04870                      Drug
NAME        Mecasermin rinfabate (USAN/INN);
            Iplex (TN)
FORMULA     C1231H1967N371O384S20
EXACT_MASS  28731.0209
MOL_WEIGHT  28749.345
SEQUENCE    (IGF-I) GPETLCGAEL VDALQFVCGD RGFYFNKPTG YGSSSRRAPQ TGIVDECCFR
            SCDLRRLEMY CAPLKPAKSA
            (IGFBP-3) GASSAGLGPV VRCEPCDARA LAQCAPPPAV CAELVREPGC GCCLTCALSE
            GQPCGIYTER CGSGLRCQPS PDEARPLQAL LDGRGLCVNA SAVSRLRAYL LPAPPAPGNA
            SESEEDRSAG SVESPSVSST HRVSDPKFHP LHSKIIIIKK GHAKDSQRYK VDYESQSTDT
            QNFSSESKRE TEYGPCRREM EDTLNHLKFL NVLSPRGVHI PNCDKKGFYK KKQCRPSKGR
            KRGFCWCVDK YGQPLPGYTT KGKEDVHCYS MQSK
  TYPE      Peptide
REMARK      ATC code: H01AC05
            Chemical structure group: DG01359
            Product (DG01359): D03297<JP/US>
EFFICACY    Antidiabetic, Insulin-like growth factor receptor agonist
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
            GHR [HSA:2690] [KO:K05080]
DBLINKS     CAS: 478166-15-3
            PubChem: 47206641
///
ENTRY       D04871                      Drug
NAME        Mecetronium ethylsulfate (USAN/INN);
            Mecetronium ethyl sulfate
FORMULA     C20H44N. C2H5O4S
EXACT_MASS  423.3382
MOL_WEIGHT  423.6938
EFFICACY    Antiseptic
DBLINKS     CAS: 3006-10-8
            PubChem: 47206642
            LigandBox: D04871
            NIKKAJI: J220.112G
ATOM        28
            1   N1d N    12.6491  -24.5466 #+
            2   C1b C    13.8573  -25.2442
            3   C1b C    15.0486  -24.5562
            4   C1b C    16.2319  -25.2393
            5   C1b C    17.5579  -24.5537
            6   C1b C    11.4287  -25.2511
            7   C1a C    12.6491  -23.1477
            8   C1a C    12.6491  -25.9456
            9   C1a C    10.2437  -24.5667
            10  C1b C    18.7526  -25.3194
            11  C1b C    19.9935  -24.6777
            12  C1b C    21.2058  -25.4543
            13  C1b C    22.4419  -24.8149
            14  C1b C    23.6241  -25.5725
            15  C1b C    24.8493  -24.9383
            16  C1b C    26.0205  -25.6881
            17  C1b C    27.2783  -25.0368
            18  C1b C    28.4834  -25.8080
            19  C1b C    29.7226  -25.1662
            20  C1b C    30.9367  -25.9427
            21  C1a C    32.1710  -25.3032
            22  S4a S    39.3169  -24.4939
            23  O1d O    39.3169  -23.0991
            24  O1d O    39.3169  -25.8885
            25  O1d O    40.7117  -24.4939 #-
            26  O2a O    37.9220  -24.4939
            27  C1b C    37.2246  -23.2857
            28  C1a C    35.8040  -23.2861
BOND        26
            1     1   2 1
            2     1   6 1
            3     1   7 1
            4     1   8 1
            5     6   9 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   22  23 2
            22   22  24 2
            23   22  25 1
            24   22  26 1
            25   26  27 1
            26   27  28 1
///
ENTRY       D04872                      Drug
NAME        Mechlorethamine hydrochloride (USP);
            Chlormethine hydrochloride;
            Mustargen (TN);
            Valchlor (TN)
FORMULA     C5H11Cl2N. HCl
EXACT_MASS  191.0035
MOL_WEIGHT  192.5145
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      ATC code: L01AA05
            Chemical structure group: DG00677
            Product (DG00677): D04872<US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Mycosis fungoides-type cutaneous T-cell lymphoma [DS:H01463]
COMMENT     Mechlorethamine is called Chlormethine in INN.
            Nitrogen mustard
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 55-86-7
            PubChem: 47206643
            ChEBI: 55368
            LigandBox: D04872
            NIKKAJI: J231.254I
ATOM        9
            1   N1c N    25.6900  -18.6546
            2   C1b C    24.4792  -17.9562
            3   C1b C    26.9008  -17.9562
            4   C1a C    25.6900  -20.0576
            5   C1b C    23.2626  -18.6546
            6   C1b C    28.1174  -18.6546
            7   X   Cl   22.0517  -17.9562
            8   X   Cl   29.3283  -17.9562
            9   X   Cl   32.4100  -19.3900
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
///
ENTRY       D04873            Mixture   Drug
NAME        Zinc oxide and clove oil;
            Surgicalpack N (TN)
COMPONENT   Zinc oxide [DR:D01170], Clove oil [DR:D06823]
REMARK      Therapeutic category: 2790
            Product: D04873<JP>
EFFICACY    Intraoral bandage
DBLINKS     PubChem: 17398203
///
ENTRY       D04874                      Drug
NAME        Sodium iodide (JP18/USP)
FORMULA     NaI
EXACT_MASS  149.8942
MOL_WEIGHT  149.8942
REMARK      Same as: C14042
            Product (mixture): D04875<JP>
EFFICACY    Supplement (iodine)
COMMENT     Component of Neoglycerol (TN)
DBLINKS     CAS: 7681-82-5
            PubChem: 17398204
            ChEBI: 33167
            NIKKAJI: J44.031K
ATOM        2
            1   X   I    12.6700  -11.4100
            2   Z   Na   14.0700  -11.3986
BOND        1
            1     1   2 1
///
ENTRY       D04875            Mixture   Drug
NAME        Zinc sulfate, iodine, sodium iodine and glycerin;
            Neoglycerol (TN)
COMPONENT   Zinc sulfate [DR:D01081], Iodine [DR:D00108], Sodium iodine [DR:D04874], Glycerin [DR:D00028]
REMARK      Therapeutic category: 2790
            Product: D04875<JP>
EFFICACY    Disinfectant
INTERACTION  
DBLINKS     PubChem: 17398205
///
ENTRY       D04876                      Drug
NAME        Hinokitiol
FORMULA     C10H12O2
EXACT_MASS  164.0837
MOL_WEIGHT  164.2011
REMARK      Same as: C09904
            Product (mixture): D04879<JP>
EFFICACY    Antibacterial
COMMENT     Component of Hinoporon (TN)
DBLINKS     CAS: 499-44-5
            PubChem: 17398206
            ChEBI: 10447
            LigandBox: D04876
            NIKKAJI: J6.176J
ATOM        12
            1   C2y C    14.8908  -16.1531
            2   C2x C    14.0461  -15.0401
            3   C2y C    14.3823  -13.6792
            4   C5x C    15.6472  -13.0993
            5   C2x C    16.3009  -16.1784
            6   C2x C    16.9046  -13.7235
            7   C2x C    17.1920  -15.0964
            8   O5x O    15.6689  -11.7202
            9   C1c C    14.1691  -17.3528
            10  C1a C    14.8473  -18.5776
            11  C1a C    12.7404  -17.3270
            12  O1a O    13.2704  -12.7586
BOND        12
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 2
            9     1   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1
///
ENTRY       D04877                      Drug
NAME        Mecloqualone (USAN/INN)
FORMULA     C15H11ClN2O
EXACT_MASS  270.056
MOL_WEIGHT  270.7136
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 340-57-8
            PubChem: 47206644
            LigandBox: D04877
            NIKKAJI: J5.685E
ATOM        19
            1   N4y N    25.3228  -19.0290
            2   C8y C    25.3228  -20.4266
            3   N5x N    24.1349  -21.1254
            4   C8y C    22.8771  -20.4266
            5   C8y C    22.8771  -19.0290
            6   C8y C    24.0650  -18.3302
            7   C8x C    21.6668  -18.3302
            8   C8x C    20.4564  -19.0290
            9   C8x C    20.4564  -20.4266
            10  C8x C    21.6668  -21.1254
            11  O5x O    24.0480  -16.9404
            12  C8y C    26.5372  -18.3143
            13  C1a C    26.5568  -21.1323
            14  C8x C    27.7608  -19.0071
            15  C8x C    28.9674  -18.2969
            16  C8x C    28.9556  -16.8970
            17  C8x C    27.7319  -16.2042
            18  C8y C    26.5254  -16.9143
            19  X   Cl   25.3216  -16.2330
BOND        21
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   1 1
            6     1   2 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   4 1
            12    6  11 2
            13    1  12 1
            14    2  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   18  19 1
///
ENTRY       D04878                      Drug
NAME        Meclorisone dibutyrate (USAN)
FORMULA     C30H40Cl2O6
EXACT_MASS  566.2202
MOL_WEIGHT  567.541
EFFICACY    Anti-inflammatory (topical)
DBLINKS     CAS: 10549-91-4
            PubChem: 47206645
            ChEBI: 177414
            LigandBox: D04878
            NIKKAJI: J9.808F
ATOM        38
            1   C1z C    23.4994  -20.5515
            2   C1y C    24.6646  -21.2325
            3   C1z C    22.3344  -21.2156
            4   C1y C    23.5107  -19.2006
            5   X   Cl   23.4882  -21.9079
            6   C1y C    25.8352  -20.5740
            7   C1x C    24.6646  -22.5720
            8   C2y C    22.3286  -22.5608
            9   C2x C    21.1805  -20.5457
            10  C1a C    22.3286  -19.9266
            11  C1x C    24.6870  -18.5477
            12  X   Cl   22.3569  -18.5252
            13  C1z C    25.8464  -19.2232
            14  C1x C    28.2411  -20.5454
            15  C1x C    23.4937  -23.2418
            16  C2x C    21.1805  -23.2361
            17  C2x C    20.0098  -21.2156
            18  C1z C    27.0173  -18.5644
            19  C1y C    28.1824  -19.2456
            20  C5x C    20.0098  -22.5608
            21  C1a C    25.8393  -17.9158
            22  O5x O    18.8438  -23.2342
            23  C5a C    27.0091  -16.9443
            24  O5a O    28.1711  -16.2639
            25  C1b C    25.8388  -16.2783
            26  O7a O    24.6768  -16.9585
            27  O7a O    29.2703  -17.4062
            28  C7a C    30.6169  -17.4062
            29  C1b C    31.2902  -16.2399
            30  O6a O    31.2902  -18.5723
            31  C1b C    32.6369  -16.2399
            32  C1a C    29.5254  -19.2438
            33  C7a C    23.4959  -16.2862
            34  C1b C    22.3175  -16.9759
            35  O6a O    23.4881  -14.9381
            36  C1a C    33.3325  -15.0349
            37  C1b C    21.1250  -16.2973
            38  C1a C    19.9228  -17.0016
BOND        41
            1     6  13 1
            2     6  14 1
            3     7  15 1
            4     8  16 2
            5     9  17 2
            6    13  18 1
            7    14  19 1
            8    16  20 1
            9     8  15 1
            10   11  13 1
            11   17  20 1
            12   18  19 1
            13   13  21 1 #Up
            14    1   2 1
            15   20  22 2
            16    1   3 1
            17   18  23 1 #Up
            18    1   4 1
            19   23  24 2
            20    1   5 1 #Down
            21   23  25 1
            22    2   6 1
            23   25  26 1
            24    2   7 1
            25   18  27 1 #Down
            26    3   8 1
            27   27  28 1
            28    3   9 1
            29   28  29 1
            30    3  10 1 #Up
            31   28  30 2
            32    4  11 1
            33   29  31 1
            34    4  12 1 #Up
            35   19  32 1 #Down
            36   26  33 1
            37   33  34 1
            38   33  35 2
            39   31  36 1
            40   34  37 1
            41   37  38 1
///
ENTRY       D04879            Mixture   Drug
NAME        Hydrocortisone acetate, hinokitiol and ethyl aminobenzoate;
            Hinoporon (TN)
COMPONENT   Hydrocortisone acetate [DR:D00165], Hinokitiol [DR:D04876], Ethyl aminobenzoate [DR:D00552]
REMARK      Therapeutic category: 2790
            Product: D04879<JP>
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 17398207
///
ENTRY       D04880            Mixture   Drug
NAME        Dental iodine glycerin (JP18);
            Iodine glycerin (TN)
COMPONENT   Iodine [DR:D00108], Potassium iodide [DR:D01016], Zinc sulfate [DR:D01081], Glycerin [DR:D00028]
REMARK      Therapeutic category: 2730
            Product: D04880<JP>
EFFICACY    Disinfectant
INTERACTION  
DBLINKS     PubChem: 17398208
///
ENTRY       D04881            Mixture   Drug
NAME        Aluminum chloride, cetylpyridinium chloride and Lidocaine;
            Dental TDZ (TN)
COMPONENT   Aluminum chloride [DR:D02845], Cetylpyridinium chloride [DR:D01062], Lidocaine [DR:D00358]
REMARK      Therapeutic category: 2790
            Product: D04881<JP>
EFFICACY    Hemostatic
DBLINKS     PubChem: 17398209
///
ENTRY       D04882                      Drug
NAME        Medazepam hydrochloride (USAN);
            Nobrium (TN)
FORMULA     C16H15ClN2. HCl
EXACT_MASS  306.0691
MOL_WEIGHT  307.2176
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA03
            Chemical structure group: DG00909
            Product (DG00909): D01292<JP>
EFFICACY    Antianxiety, Minor tranquilizer
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 2898-11-5
            PubChem: 47206646
            LigandBox: D04882
            NIKKAJI: J310.969K
ATOM        20
            1   X   Cl   36.9447  -15.6399
            2   C2y C    32.4800  -15.5400
            3   C8y C    31.6400  -14.4200
            4   C8y C    31.9900  -13.0900
            5   N1y N    33.2500  -12.5300
            6   N2x N    33.8800  -15.5400
            7   C1x C    34.5100  -13.1600
            8   C1x C    34.7900  -14.4900
            9   C8x C    30.9400  -12.1100
            10  C8x C    29.6100  -12.5300
            11  C8y C    29.2600  -13.8600
            12  C8x C    30.3100  -14.8400
            13  X   Cl   27.9300  -14.2800
            14  C8y C    31.8500  -16.8000
            15  C8x C    30.4500  -16.8000
            16  C8x C    29.7500  -17.9900
            17  C8x C    30.4500  -19.2500
            18  C8x C    31.8500  -19.2500
            19  C8x C    32.5500  -17.9900
            20  C1a C    33.2500  -11.1300
BOND        21
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    3  12 2
            13   11  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21    5  20 1
///
ENTRY       D04883                      Drug
NAME        Medetomidine hydrochloride (USAN)
FORMULA     C13H16N2. HCl
EXACT_MASS  236.108
MOL_WEIGHT  236.7405
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01320
EFFICACY    Analgesic (veterinary), Sedative (veterinary), alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 86347-15-1
            PubChem: 47206647
            ChEBI: 48556
            LigandBox: D04883
            NIKKAJI: J346.513F
ATOM        16
            1   X   Cl   37.9596  -17.8822
            2   C8y C    28.4900  -17.1500
            3   C8x C    28.4900  -18.5500
            4   C8x C    29.7024  -19.2500
            5   C8x C    30.9149  -18.5500
            6   C8y C    30.9149  -17.1500
            7   C8y C    29.7024  -16.4500
            8   C8x C    33.3397  -18.5500
            9   C8y C    33.3397  -17.1500
            10  C1c C    32.1273  -16.4500
            11  N4x N    34.6712  -18.9826
            12  C8x C    35.4941  -17.8500
            13  N5x N    34.6712  -16.7174
            14  C1a C    32.1273  -15.0500
            15  C1a C    29.7024  -15.0502
            16  C1a C    27.2776  -16.4500
BOND        16
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 2
            8     9  10 1
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13    9  13 1
            14   10  14 1
            15    7  15 1
            16    2  16 1
///
ENTRY       D04884                      Drug
NAME        Medorinone (USAN/INN)
FORMULA     C9H8N2O
EXACT_MASS  160.0637
MOL_WEIGHT  160.1726
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
EFFICACY    Cardiotonic
INTERACTION  
DBLINKS     CAS: 88296-61-1
            PubChem: 47206648
            LigandBox: D04884
            NIKKAJI: J355.702B
ATOM        12
            1   N5x N    21.7000  -16.1700
            2   C8x C    21.7000  -17.5700
            3   C8x C    20.4400  -18.2700
            4   C8y C    19.2500  -17.5700
            5   C8y C    19.2500  -16.1700
            6   C8y C    20.4400  -15.4700
            7   N4x N    18.0600  -18.2700
            8   C8y C    16.8000  -17.5700
            9   C8x C    16.8000  -16.1700
            10  C8x C    18.0600  -15.4700
            11  C1a C    20.4400  -14.0700
            12  O5x O    15.6100  -18.2700
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    8  12 2
///
ENTRY       D04885                      Drug
NAME        Medrogestone (USAN/INN)
FORMULA     C23H32O2
EXACT_MASS  340.2402
MOL_WEIGHT  340.499
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DB03
EFFICACY    Replenisher (progesterone), Progesterone receptor agonist
COMMENT     Progestin, Pregnadien derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 977-79-7
            PubChem: 47206649
            LigandBox: D04885
            NIKKAJI: J7.206K
ATOM        25
            1   C1z C    28.1093  -17.0535
            2   C1z C    26.9210  -17.7233
            3   C1x C    29.2862  -17.7350
            4   C1a C    29.2862  -16.3601
            5   C5a C    28.1679  -15.6786
            6   C1y C    26.9793  -19.0925
            7   C1x C    25.7500  -17.0359
            8   C1a C    26.9036  -16.3544
            9   C1x C    29.2746  -19.1041
            10  C1y C    25.7267  -19.7740
            11  C1x C    24.5557  -17.7059
            12  C1y C    24.5441  -19.0749
            13  C2x C    25.7267  -21.1431
            14  C1z C    23.3555  -19.7566
            15  C2y C    24.5324  -21.8247
            16  C2y C    23.3498  -21.1315
            17  C1x C    22.1731  -19.0692
            18  C1a C    23.4141  -18.3875
            19  C1a C    24.5208  -23.1938
            20  C2x C    22.1731  -21.8247
            21  C1x C    20.9788  -19.7566
            22  C5x C    20.9788  -21.1315
            23  O5x O    19.7903  -21.8130
            24  O5a O    29.3864  -15.0425
            25  C1a C    26.9673  -14.9153
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   20  22 1
            22   22  23 2
            23    6   9 1
            24   11  12 1
            25   15  16 1
            26   21  22 1
            27    5  24 2
            28    5  25 1
///
ENTRY       D04886                      Drug
NAME        Medronate disodium (USAN)
FORMULA     CH4O6P2. 2Na
EXACT_MASS  219.9279
MOL_WEIGHT  219.9659
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Chemical structure group: DG01599
EFFICACY    Diagnostic aid (bone imaging)
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 25681-89-4
            PubChem: 47206650
            LigandBox: D04886
            NIKKAJI: J20.715B
ATOM        11
            1   P1b P    20.9448  -19.0547
            2   C1b C    22.3448  -19.0547
            3   O1c O    20.9377  -17.6547
            4   O1c O    19.5448  -19.0476 #-
            5   O1c O    20.9377  -20.4547
            6   P1b P    23.7448  -19.0547
            7   O1c O    23.7376  -17.6547
            8   O1c O    25.1448  -19.0547 #-
            9   O1c O    23.7376  -20.4547
            10  Z   Na   16.8700  -18.9700 #+
            11  Z   Na   27.1600  -19.1100 #+
BOND        8
            1     1   5 1
            2     1   2 1
            3     1   3 2
            4     2   6 1
            5     6   7 2
            6     1   4 1
            7     6   8 1
            8     6   9 1
///
ENTRY       D04887                      Drug
NAME        Medronic acid (USAN)
FORMULA     CH6O6P2
EXACT_MASS  175.964
MOL_WEIGHT  176.0023
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Chemical structure group: DG01599
EFFICACY    Diagnostic aid (bone imaging)
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 1984-15-2
            PubChem: 47206651
            ChEBI: 43945
            PDB-CCD: MDN
            LigandBox: D04887
            NIKKAJI: J7.840I
ATOM        9
            1   P1b P    20.9448  -19.0547
            2   C1b C    22.3448  -19.0547
            3   O1c O    20.9377  -17.6547
            4   O1c O    19.5448  -19.0476
            5   O1c O    20.9377  -20.4547
            6   P1b P    23.7448  -19.0547
            7   O1c O    23.7376  -17.6547
            8   O1c O    25.1448  -19.0547
            9   O1c O    23.7376  -20.4547
BOND        8
            1     1   5 1
            2     1   2 1
            3     1   3 2
            4     2   6 1
            5     6   7 2
            6     1   4 1
            7     6   8 1
            8     6   9 1
///
ENTRY       D04888                      Drug
NAME        Medroxalol (USAN/INN)
FORMULA     C20H24N2O5
EXACT_MASS  372.1685
MOL_WEIGHT  372.415
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      Chemical structure group: DG01317
EFFICACY    Antihypertensive
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 56290-94-9
            PubChem: 47206652
            LigandBox: D04888
            NIKKAJI: J12.613F
ATOM        27
            1   C8y C    22.9600  -16.5900
            2   C8x C    22.9600  -17.9900
            3   C8x C    24.2200  -18.6900
            4   C8y C    25.4800  -17.9900
            5   C8y C    25.4800  -16.5900
            6   C8x C    24.2200  -15.8200
            7   O2x O    26.8100  -18.4100
            8   C1x C    27.5800  -17.2900
            9   O2x O    26.8100  -16.1700
            10  C1b C    21.7700  -15.8200
            11  C1b C    20.5800  -16.5200
            12  C1c C    19.3900  -15.8200
            13  N1b N    18.2000  -16.5200
            14  C1b C    17.0100  -15.8200
            15  C1c C    15.8200  -16.5200
            16  C1a C    19.3900  -14.4200
            17  C8y C    14.5600  -15.8200
            18  O1a O    15.8200  -17.9900
            19  C8x C    13.3700  -16.5200
            20  C8y C    12.1100  -15.8200
            21  C8y C    12.1100  -14.3500
            22  C8x C    13.3700  -13.7200
            23  C8x C    14.5600  -14.4200
            24  O1a O    10.9900  -13.6500
            25  C5a C    10.9200  -16.4500
            26  N1a N     9.7300  -15.7500
            27  O5a O    10.9200  -17.9200
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1
            18   15  17 1
            19   15  18 1
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   21  24 1
            27   20  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D04889                      Drug
NAME        Medroxalol hydrochloride (USAN)
FORMULA     C20H24N2O5. HCl
EXACT_MASS  408.1452
MOL_WEIGHT  408.8759
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      Chemical structure group: DG01317
EFFICACY    Antihypertensive
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 70161-10-3
            PubChem: 47206653
            LigandBox: D04889
            NIKKAJI: J290.719D
ATOM        28
            1   C8y C    23.0300  -15.4700
            2   C8x C    23.0300  -16.8700
            3   C8x C    24.2200  -17.5700
            4   C8y C    25.4800  -16.8700
            5   C8y C    25.4800  -15.4700
            6   C8x C    24.2200  -14.7000
            7   O2x O    26.8100  -17.2900
            8   C1x C    27.5800  -16.1700
            9   O2x O    26.8100  -14.9800
            10  C1b C    21.7700  -14.7000
            11  C1b C    20.5800  -15.4000
            12  C1c C    19.3900  -14.7000
            13  N1b N    18.2000  -15.4000
            14  C1b C    17.0100  -14.7000
            15  C1c C    15.8200  -15.4000
            16  C1a C    19.3900  -13.3000
            17  C8y C    14.5600  -14.7000
            18  O1a O    15.8200  -16.8700
            19  C8x C    13.3700  -15.4000
            20  C8y C    12.1100  -14.6300
            21  C8y C    12.1100  -13.2300
            22  C8x C    13.3700  -12.6000
            23  C8x C    14.5600  -13.3000
            24  O1a O    10.9900  -12.5300
            25  C5a C    10.9200  -15.3300
            26  N1a N     9.7300  -14.6300
            27  O5a O    10.9200  -16.8000
            28  X   Cl   26.1800  -12.6000
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1
            18   15  17 1
            19   15  18 1
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   21  24 1
            27   20  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D04890                      Drug
NAME        Thiamine disulfide nitrate (JAN)
FORMULA     C24H36N8O4S2. 2NO3
EXACT_MASS  688.2057
MOL_WEIGHT  688.7336
REMARK      Therapeutic category: 3122
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     PubChem: 47206654
            LigandBox: D04890
ATOM        46
            1   N2b N    29.9600  -24.2900 #+
            2   O3a O    31.2200  -24.9900 #-
            3   O3a O    28.7700  -24.9900 #-
            4   O3a O    29.9600  -22.8900
            5   C8y C     8.3300  -21.2800
            6   N5x N     8.3300  -19.8800
            7   C8y C     9.5200  -19.1100
            8   C8y C    10.7100  -19.8800
            9   C8x C    10.7100  -21.2800
            10  N5x N     9.5200  -21.9800
            11  C1b C    11.9700  -19.1100
            12  N1c N    13.1600  -19.8800
            13  C2c C    13.1600  -21.2800
            14  C1a C     7.0700  -21.9800
            15  N1a N     9.5200  -17.7100 #+
            16  C1a C    11.9700  -21.9800
            17  C4a C    14.3500  -19.1100
            18  C2c C    14.3500  -21.9800
            19  O4a O    15.5400  -19.8800
            20  S3a S    15.5400  -21.2800
            21  C1b C    14.3500  -23.3800
            22  C1b C    13.1600  -24.0800
            23  O1a O    11.9700  -23.3800
            24  S3a S    16.8000  -21.9800
            25  C2c C    17.9900  -21.2800
            26  C2c C    19.1800  -21.9800
            27  C1b C    17.9900  -19.8800
            28  C1b C    19.1800  -19.1100
            29  O1a O    20.3700  -19.8800
            30  C1a C    20.3700  -21.2800
            31  N1c N    19.1800  -23.3800
            32  C4a C    17.9900  -24.0800
            33  C1b C    20.3700  -24.0800
            34  O4a O    16.8000  -23.3800
            35  C8y C    21.5600  -23.3800
            36  C8y C    22.7500  -24.0800
            37  N5x N    24.0100  -23.3800
            38  C8y C    24.0100  -21.9800
            39  N5x N    22.8200  -21.2800
            40  C8x C    21.5600  -21.9800
            41  C1a C    25.2000  -21.2800
            42  N1a N    22.7500  -25.4800 #+
            43  N2b N    29.9600  -24.2900 #+
            44  O3a O    31.2200  -24.9900 #-
            45  O3a O    28.7700  -24.9900 #-
            46  O3a O    29.9600  -22.8900
BOND        45
            1     5   6 1
            2    11  12 1
            3     6   7 2
            4     7   8 1
            5    12  13 1
            6     8   9 2
            7     9  10 1
            8    10   5 2
            9     5  14 1
            10    8  11 1
            11    7  15 1
            12   13  16 1
            13   12  17 1
            14   13  18 2
            15   17  19 2
            16   18  20 1
            17   18  21 1
            18   21  22 1
            19   22  23 1
            20   20  24 1
            21   24  25 1
            22   25  26 2
            23   25  27 1
            24   27  28 1
            25   28  29 1
            26   26  30 1
            27   26  31 1
            28   31  32 1
            29   31  33 1
            30   32  34 2
            31   33  35 1
            32   35  36 1
            33   36  37 2
            34   37  38 1
            35   38  39 2
            36   39  40 1
            37   35  40 2
            38   38  41 1
            39   36  42 1
            40    1   2 1
            41    1   3 1
            42    1   4 2
            43   43  44 1
            44   43  45 1
            45   43  46 2
BRACKET     1    27.8600  -25.7600   27.8600  -22.4000
            1    32.2000  -22.4000   32.2000  -25.7600
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1   43  44  45  46
///
ENTRY       D04891                      Drug
NAME        Mefenidil (USAN)
FORMULA     C12H11N3
EXACT_MASS  197.0953
MOL_WEIGHT  197.2358
REMARK      Chemical structure group: DG02894
EFFICACY    Vasodilator (cerebral)
DBLINKS     CAS: 58261-91-9
            PubChem: 47206655
            LigandBox: D04891
            NIKKAJI: J22.662I
ATOM        15
            1   C8x C     7.1400  -20.4400
            2   C8x C     7.1400  -21.8400
            3   C8x C     8.3524  -22.5400
            4   C8x C     9.5649  -21.8400
            5   C8y C     9.5649  -20.4400
            6   C8x C     8.3524  -19.7400
            7   C8y C    10.7960  -19.7290
            8   N5x N    10.7960  -18.3290
            9   N4x N    12.1275  -20.1616
            10  C8y C    12.9504  -19.0290
            11  C8y C    12.1275  -17.8964
            12  C1a C    12.5513  -16.5914
            13  C1b C    14.3500  -19.0290
            14  C3b C    15.0452  -17.8248
            15  N3a N    15.7452  -16.6124
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12    8  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 3
///
ENTRY       D04892                      Drug
NAME        Mefenidil fumarate (USAN)
FORMULA     C12H11N3. C4H4O4
EXACT_MASS  313.1063
MOL_WEIGHT  313.308
REMARK      Chemical structure group: DG02894
EFFICACY    Vasodilator (cerebral)
DBLINKS     CAS: 83153-38-2
            PubChem: 47206656
            LigandBox: D04892
ATOM        23
            1   C6a C    35.8874  -17.5692
            2   C2b C    37.0985  -18.2712
            3   O6a O    34.6764  -18.2712
            4   O6a O    35.8874  -16.1711
            5   C2b C    38.3152  -17.5692
            6   C6a C    39.5262  -18.2712
            7   O6a O    40.7372  -17.5692
            8   O6a O    39.5262  -19.6693
            9   C8x C    24.2200  -19.7400
            10  C8x C    24.2200  -21.1400
            11  C8x C    25.4100  -21.8400
            12  C8x C    26.6700  -21.1400
            13  C8y C    26.6700  -19.7400
            14  C8x C    25.4100  -19.0400
            15  C8y C    27.8600  -19.0400
            16  N5x N    27.8600  -17.6400
            17  N4x N    29.1900  -19.4600
            18  C8y C    30.0300  -18.3400
            19  C8y C    29.1900  -17.2200
            20  C1a C    29.6100  -15.8900
            21  C1b C    31.4300  -18.3400
            22  C3b C    32.1300  -17.1500
            23  N3a N    32.8300  -15.8900
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 2
            19   16  19 1
            20   19  20 1
            21   18  21 1
            22   21  22 1
            23   22  23 3
///
ENTRY       D04893                      Drug
NAME        Mefenorex hydrochloride (USAN)
FORMULA     C12H18ClN. HCl
EXACT_MASS  247.0895
MOL_WEIGHT  248.192
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA09
            Chemical structure group: DG00107
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 5586-87-8
            PubChem: 47206657
            LigandBox: D04893
            NIKKAJI: J349.743G
ATOM        15
            1   C8x C    15.8900  -12.3200
            2   C8x C    15.8900  -13.7200
            3   C8x C    17.1024  -14.4200
            4   C8x C    18.3149  -13.7200
            5   C8y C    18.3149  -12.3200
            6   C8x C    17.1024  -11.6200
            7   C1b C    19.5460  -11.6090
            8   C1c C    20.7512  -12.3047
            9   N1b N    21.9335  -11.6219
            10  C1a C    20.7516  -13.7196
            11  C1b C    23.1275  -12.3112
            12  C1b C    24.3154  -11.6252
            13  C1b C    25.5065  -12.3129
            14  X   Cl   26.6959  -11.6261
            15  X   Cl   26.7400  -14.2100
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
///
ENTRY       D04894                      Drug
NAME        Mefexamide (USAN/INN)
FORMULA     C15H24N2O3
EXACT_MASS  280.1787
MOL_WEIGHT  280.3627
EFFICACY    Stimulant (central)
DBLINKS     CAS: 1227-61-8
            PubChem: 47206658
            LigandBox: D04894
            NIKKAJI: J7.466G
ATOM        20
            1   C8x C    10.9900  -15.5400
            2   C8y C    10.9900  -16.9400
            3   C8x C    12.2024  -17.6400
            4   C8x C    13.4149  -16.9400
            5   C8y C    13.4149  -15.5400
            6   C8x C    12.2024  -14.8400
            7   O2a O     9.7776  -17.6400
            8   C1a C     8.5821  -16.9496
            9   O2a O    14.6460  -14.8290
            10  C1b C    15.8512  -15.5247
            11  C5a C    17.0335  -14.8419
            12  N1b N    18.2275  -15.5312
            13  O5a O    17.0335  -13.4402
            14  C1b C    19.4154  -14.8452
            15  C1b C    20.6065  -15.5329
            16  N1c N    21.7959  -14.8461
            17  C1b C    22.9862  -15.5334
            18  C1b C    21.7960  -13.4402
            19  C1a C    22.9889  -12.7514
            20  C1a C    24.1761  -14.8463
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   17  20 1
///
ENTRY       D04895                      Drug
NAME        Mefloquine (USAN/INN)
FORMULA     C17H16F6N2O
EXACT_MASS  378.1167
MOL_WEIGHT  378.3122
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C07633
            ATC code: P01BC02
            Chemical structure group: DG01020
            Product (DG01020): D00831<JP/US>
EFFICACY    Antimalarial
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 53230-10-7
            PubChem: 47206659
            ChEBI: 63609 63681
            LigandBox: D04895
            NIKKAJI: J244.888B
ATOM        26
            1   C8y C    17.5956  -17.6229
            2   C8y C    17.5490  -16.2269
            3   C8y C    16.2989  -18.3064
            4   N5x N    18.7231  -18.3413
            5   C8y C    18.7641  -15.5492
            6   C8x C    16.3457  -15.5024
            7   C8x C    15.0956  -17.5879
            8   C1d C    16.2873  -19.7025
            9   C8y C    19.9440  -17.6580
            10  C8x C    19.9616  -16.2619
            11  C1c C    18.7465  -14.1472
            12  C8x C    15.1130  -16.1801
            13  X   F    14.8853  -19.6966
            14  X   F    17.6833  -19.7025
            15  X   F    16.2756  -21.1045
            16  C1d C    21.1416  -18.3706
            17  C1y C    19.9616  -13.4462
            18  O1a O    17.5315  -13.4519
            19  X   F    22.3450  -19.0717
            20  X   F    21.8308  -17.1555
            21  X   F    20.4348  -19.5798
            22  C1x C    21.1767  -14.1472
            23  N1x N    19.9616  -12.0442
            24  C1x C    22.3916  -13.4402
            25  C1x C    21.1767  -11.3432
            26  C1x C    22.3916  -12.0384
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   16  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    7  12 1
            27    9  10 1
            28   25  26 1
///
ENTRY       D04896                      Drug
NAME        Megalomicin potassium phosphate (USAN)
FORMULA     C44H80N2O15. (H2PO4. K)2
EXACT_MASS  1148.4214
MOL_WEIGHT  1149.2815
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
EFFICACY    Antibacterial
COMMENT     Intra-Golgi transport inhibitor
INTERACTION  
DBLINKS     CAS: 23319-48-4
            PubChem: 47206660
            LigandBox: D04896
ATOM        73
            1   O2x O    25.7178  -14.7813
            2   C1y C    26.4104  -15.9886
            3   C1y C    26.4104  -13.5967
            4   C1x C    27.7836  -15.9886
            5   C1y C    27.7836  -13.5967
            6   C1y C    28.4703  -14.7870
            7   O1a O    28.4703  -12.3892
            8   N1c N    29.8544  -14.7839
            9   C1a C    25.7275  -12.4065
            10  C1a C    30.5489  -15.9811
            11  C1a C    30.5439  -13.5840
            12  C1y C    24.1212  -19.8077
            13  C1y C    22.8966  -20.5229
            14  O2a O    25.3115  -20.5171
            15  C1z C    24.1212  -18.4114
            16  C1y C    22.8966  -21.9249
            17  C1a C    21.9066  -19.5214
            18  C1y C    26.9313  -19.8077
            19  C1x C    22.8966  -17.7132
            20  C1a C    25.3058  -17.9478
            21  O2a O    24.3272  -16.9980
            22  O2a O    24.1097  -22.5372
            23  C1y C    21.6892  -22.6230
            24  C1y C    27.6239  -21.0150
            25  O2x O    27.6239  -18.6231
            26  C1y C    22.8966  -16.3054
            27  C1y C    24.7793  -24.0367
            28  C7x C    20.4817  -21.9249
            29  C1a C    21.6892  -24.0423
            30  C1y C    28.9971  -21.0150
            31  O1a O    26.8397  -22.1310
            32  C1y C    28.9971  -18.6231
            33  C5x C    21.6892  -15.5958
            34  C1a C    24.1212  -15.5958
            35  C1x C    24.7736  -25.3758
            36  O2x O    25.9294  -23.3788
            37  O7x O    20.4817  -20.5229
            38  O6a O    19.6634  -22.4915
            39  C1x C    29.6837  -19.8133
            40  N1c N    30.1131  -22.0279
            41  C1a C    29.6837  -17.4157
            42  C1y C    20.4817  -16.3054
            43  O5x O    21.6892  -14.1996
            44  C1z C    25.9124  -26.0455
            45  C1y C    27.0855  -24.0597
            46  C1y C    19.2513  -19.8077
            47  C1a C    31.1774  -21.3241
            48  C1a C    31.2461  -22.7261
            49  C1y C    20.4817  -17.7132
            50  C1a C    19.2513  -15.5958
            51  C1y C    27.0740  -25.3931
            52  C1a C    26.7592  -27.0811
            53  O1a O    25.0941  -27.1499
            54  C1a C    28.2186  -23.3730
            55  C1z C    19.2513  -18.4114
            56  C1b C    18.0324  -20.5058
            57  O1a O    21.6834  -18.4056
            58  O1a O    28.2128  -26.0455
            59  C1a C    18.0038  -17.8336
            60  O1a O    19.2340  -16.8374
            61  C1a C    18.0210  -21.9134
            62  P1b P    37.4999  -20.7080
            63  O1c O    37.4999  -19.3334
            64  O1c O    37.4999  -22.0827
            65  O1c O    38.9433  -20.7080 #-
            66  O1c O    36.1940  -20.7080
            67  Z   K    40.4600  -20.7200 #+
            68  P1b P    37.4999  -20.7080
            69  O1c O    37.4999  -22.0827
            70  O1c O    38.9433  -20.7080 #-
            71  O1c O    36.1940  -20.7080
            72  O1c O    37.4999  -19.3334
            73  Z   K    40.4600  -20.7200 #+
BOND        72
            1     5   7 1 #Down
            2     5   6 1
            3     6   8 1 #Down
            4     1   2 1
            5     3   9 1 #Up
            6     1   3 1
            7     8  10 1
            8     2   4 1
            9     8  11 1
            10    3   5 1
            11    4   6 1
            12   12  13 1
            13   12  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   18  14 1 #Down
            18   15  19 1
            19   15  20 1 #Down
            20   15  21 1 #Up
            21   16  22 1 #Down
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   27  22 1 #Down
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1
            32   26  33 1
            33   26  34 1 #Down
            34   27  35 1
            35   27  36 1
            36   28  37 1
            37   28  38 2
            38   30  39 1
            39   30  40 1 #Down
            40   32  41 1 #Down
            41   33  42 1
            42   33  43 2
            43   35  44 1
            44   36  45 1
            45   37  46 1
            46   40  47 1
            47   40  48 1
            48   42  49 1
            49   42  50 1 #Up
            50   44  51 1
            51   44  52 1 #Up
            52   44  53 1 #Down
            53   45  54 1 #Up
            54   46  55 1
            55   46  56 1 #Down
            56   49  57 1 #Up
            57   51  58 1 #Down
            58   55  59 1 #Down
            59   55  60 1 #Up
            60   56  61 1
            61   32  39 1
            62   45  51 1
            63   49  55 1
            64    2  21 1 #Down
            65   62  64 1
            66   62  65 1
            67   62  66 1
            68   62  63 2
            69   68  69 1
            70   68  70 1
            71   68  71 1
            72   68  72 2
BRACKET     1    34.7200  -22.4700   34.7200  -18.9700
            1    41.4400  -18.9700   41.4400  -22.4700
            1  2
  ORIGINAL  1   62  64  65  66  63  67
  REPEAT    1   68  69  70  71  72  73
///
ENTRY       D04897                      Drug
NAME        Meglutol (USAN/INN)
FORMULA     C6H10O5
EXACT_MASS  162.0528
MOL_WEIGHT  162.1406
REMARK      Same as: C03761
            ATC code: C10AX05
EFFICACY    Antihyperlipidemic
DBLINKS     CAS: 503-49-1
            PubChem: 47206661
            ChEBI: 16831
            PDB-CCD: MAH
            LigandBox: D04897
            NIKKAJI: J6.212J
ATOM        11
            1   O6a O     9.4500  -12.7400
            2   C6a C    10.6624  -12.0400
            3   C1b C    11.8749  -12.7400
            4   C1d C    13.0873  -12.0400
            5   C1b C    14.2997  -12.7400
            6   C1a C    13.0873  -10.6400
            7   O1a O    13.0873  -13.4400
            8   C6a C    15.4973  -12.0485
            9   O6a O    16.6856  -12.7345
            10  O6a O    15.4974  -10.6403
            11  O6a O    10.6624  -10.6402
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 2
///
ENTRY       D04899            Mixture   Drug
NAME        Thiamine chloride hydrochloride, riboflavin sodium phosphate and ascorbic acid
COMPONENT   Thiamine chloride hydrochloride [DR:D02094], Riboflavin sodium phosphate [DR:D01622], Ascorbic acid [DR:D00018]
REMARK      Therapeutic category: 3172
            Product: D04899<JP>
EFFICACY    Supplement (vitamin B, C)
DBLINKS     PubChem: 17398210
///
ENTRY       D04900                      Drug
NAME        Melengestrol acetate (USP)
FORMULA     C25H32O4
EXACT_MASS  396.2301
MOL_WEIGHT  396.5192
REMARK      Same as: C14642
EFFICACY    Growth stimulant (veterinary)
COMMENT     Progestin
DBLINKS     CAS: 2919-66-6
            PubChem: 47206663
            ChEBI: 34831
            LigandBox: D04900
            NIKKAJI: J7.935I
ATOM        29
            1   C1x C    21.2527  -19.8935
            2   C5x C    21.2527  -21.2683
            3   C2x C    22.4431  -21.9556
            4   C2y C    23.6336  -21.2683
            5   C1z C    23.6336  -19.8935
            6   C1x C    22.4431  -19.2063
            7   C2y C    24.8241  -21.9556
            8   C2x C    26.0146  -21.2683
            9   C1y C    26.0146  -19.8935
            10  C1y C    24.8241  -19.2063
            11  C1y C    27.2051  -19.2063
            12  C1z C    27.2051  -17.8317
            13  C1x C    26.0146  -17.1445
            14  C1x C    24.8241  -17.8317
            15  C1x C    29.5859  -19.2063
            16  C2y C    29.5859  -17.8317
            17  C1z C    28.3954  -17.1445
            18  C1a C    27.2324  -16.4571
            19  C1a C    23.6305  -18.4794
            20  C1a C    24.8241  -23.3602
            21  O5x O    20.0200  -21.9803
            22  C5a C    28.3955  -15.7502
            23  O5a O    29.6263  -15.0395
            24  C1a C    27.2015  -15.0606
            25  C2a C    30.8081  -17.1258
            26  O7a O    30.7979  -15.6745
            27  C7a C    32.1979  -15.6745
            28  O6a O    32.9008  -16.8920
            29  C1a C    32.8960  -14.4653
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    7  20 1
            24    2  21 2
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   16  25 2
            29   17  26 1 #Down
            30   26  27 1
            31   27  28 2
            32   27  29 1
///
ENTRY       D04901            Mixture   Drug
NAME        Thiamine disulfide, pyridoxine hydrochloride and cyanocobalamin;
            Alithia N (TN)
COMPONENT   Thiamine disulfide [DR:D03299], Pyridoxine hydrochloride [DR:D02179], Cyanocobalamin [DR:D00166]
REMARK      Therapeutic category: 3179
            Product: D04901<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398211
///
ENTRY       D04902            Mixture   Drug
NAME        Flavin adenine dinucleotide sodium and pyridoxal phosphate;
            Ribomin S (TN)
COMPONENT   Flavin adenine dinucleotide sodium [DR:D02011], Pyridoxal phosphate hydrate [DR:D00006]
EFFICACY    Anti-inflammatory, Supplement (vitamin B2, B6)
DBLINKS     PubChem: 17398212
///
ENTRY       D04903                      Drug
NAME        Melizame (USAN/INN)
FORMULA     C7H6N4O2
EXACT_MASS  178.0491
MOL_WEIGHT  178.1481
EFFICACY    Sweetener
DBLINKS     CAS: 26921-72-2
            PubChem: 47206664
            ChEBI: 173821
            LigandBox: D04903
            NIKKAJI: J10.423J
ATOM        13
            1   C8y C     7.2100  -14.6300
            2   C8x C     7.2100  -16.0300
            3   C8x C     8.4224  -16.7300
            4   C8x C     9.6349  -16.0300
            5   C8y C     9.6349  -14.6300
            6   C8x C     8.4224  -13.9300
            7   N5x N    12.0597  -16.0300
            8   C8y C    12.0597  -14.6300
            9   O2a O    10.8473  -13.9300
            10  N5x N    13.3912  -16.4626
            11  N5x N    14.2141  -15.3300
            12  N4x N    13.3912  -14.1974
            13  O1a O     5.9976  -13.9300
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 1
            14    1  13 1
///
ENTRY       D04904            Mixture   Drug
NAME        Thiamine disulfide, pyridoxine hydrochloride and hydroxocobalamin acetate;
            Dai medine (TN)
COMPONENT   Thiamine disulfide [DR:D03299], Pyridoxine hydrochloride [DR:D02179], Hydroxocobalamin acetate [DR:D02707]
REMARK      Therapeutic category: 3179
            Product: D04904<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398213
///
ENTRY       D04905                      Drug
NAME        Memantine hydrochloride (JAN/USP);
            Namenda (TN);
            Memary (TN)
FORMULA     C12H21N. HCl
EXACT_MASS  215.1441
MOL_WEIGHT  215.7628
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01968  Antidementia agent
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Therapeutic category: 1190
            ATC code: N06DX01
            Chemical structure group: DG00986
            Product (DG00986): D04905<JP/US>
            Product (mixture): D11387<US>
EFFICACY    Dementia therapeutic agent, NMDA receptor antagonist
  DISEASE   Dementia of the Alzheimer's type [DS:H00056]
COMMENT     Adamantane derivative
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 41100-52-1
            PubChem: 47206665
            ChEBI: 64323
            LigandBox: D04905
            NIKKAJI: J299.313I
ATOM        14
            1   C1x C    24.5248  -18.7456
            2   C1z C    24.5248  -20.1058
            3   C1x C    25.7055  -20.7858
            4   C1z C    26.8792  -20.1058
            5   C1x C    26.8792  -18.7456
            6   C1z C    25.7055  -18.0656
            7   C1x C    23.5563  -21.0675
            8   C1y C    24.9163  -21.0675
            9   C1x C    26.2284  -21.4178
            10  C1a C    28.1860  -20.4561
            11  C1a C    23.2060  -20.4561
            12  N1a N    25.7073  -16.7056
            13  C1x C    24.9096  -19.4326
            14  X   Cl   32.0600  -19.7400
BOND        15
            1     2   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     9   4 1
            7     3   4 1
            8     4  10 1
            9     4   5 1
            10    2  11 1
            11    5   6 1
            12    6  12 1
            13    6   1 1
            14    8  13 1
            15    6  13 1
///
ENTRY       D04906                      Drug
NAME        Memotine hydrochloride (USAN)
FORMULA     C17H17NO2. HCl
EXACT_MASS  303.1026
MOL_WEIGHT  303.7833
EFFICACY    Antiviral
DBLINKS     CAS: 10540-97-3
            PubChem: 47206666
            LigandBox: D04906
            NIKKAJI: J244.768A
ATOM        21
            1   C8x C    12.7400  -16.3800
            2   C8x C    12.7400  -17.8500
            3   C8x C    13.9300  -18.5500
            4   C8y C    15.1900  -17.8500
            5   C8y C    15.1900  -16.3800
            6   C8x C    13.9300  -15.6800
            7   C1x C    16.3800  -18.5500
            8   C1x C    17.6400  -17.8500
            9   N2x N    17.6400  -16.3800
            10  C2y C    16.3800  -15.6800
            11  C1b C    16.3800  -14.2800
            12  O2a O    17.6400  -13.5800
            13  C8y C    18.8300  -14.2800
            14  C8x C    18.8300  -15.6800
            15  C8x C    20.0900  -16.3800
            16  C8y C    21.2800  -15.6800
            17  C8x C    21.2800  -14.2800
            18  C8x C    20.0900  -13.5800
            19  O2a O    22.4700  -16.3800
            20  C1a C    23.6600  -15.6800
            21  X   Cl   24.5000  -18.8300
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
///
ENTRY       D04907                      Drug
NAME        Menabitan hydrochloride (USAN)
FORMULA     C37H56N2O3. 2HCl
EXACT_MASS  648.3824
MOL_WEIGHT  649.774
EFFICACY    Analgesic
COMMENT     Cannabinol [CPD:C07580] derivative
DBLINKS     CAS: 58019-50-4
            PubChem: 47206667
            LigandBox: D04907
ATOM        44
            1   X   Cl   25.8300   -8.6100
            2   C1x C     8.4000   -7.7000
            3   C1x C     8.4000   -9.1700
            4   C2y C     9.5900   -9.8700
            5   C2y C    10.8500   -9.1700
            6   C1x C    10.8500   -7.7000
            7   N1y N     9.5900   -7.0000
            8   C1z C     9.5900  -11.2700
            9   O2x O    10.8500  -11.9700
            10  C8y C    12.0400  -11.2700
            11  C8y C    12.0400   -9.8700
            12  C8x C    13.3000  -11.9700
            13  C8y C    14.4900  -11.2700
            14  C8x C    14.4900   -9.8700
            15  C8y C    13.3000   -9.1700
            16  C1a C     8.4000  -11.9700
            17  C1a C     9.5900  -12.6700
            18  C1b C     9.5900   -5.6000
            19  C3b C     8.4000   -4.9000
            20  O7a O    13.3000   -7.7000
            21  C7a C    14.4900   -7.0700
            22  C1c C    15.6800   -7.7000
            23  O6a O    14.4900   -5.6000
            24  C1b C    16.8700   -7.0700
            25  C1b C    18.0600   -7.7000
            26  N1y N    19.2500   -7.0000
            27  C1y C    20.4400   -7.7000
            28  C1x C    21.7000   -7.0000
            29  C1x C    21.7000   -5.6000
            30  C1x C    20.4400   -4.9000
            31  C1x C    19.2500   -5.6000
            32  C1c C    15.7500  -11.9700
            33  C1c C    16.9400  -11.2700
            34  C1b C    18.1300  -11.9700
            35  C1b C    19.3200  -11.2700
            36  C1b C    20.5100  -11.9700
            37  C1b C    21.7000  -11.2700
            38  C1a C    22.8900  -11.9700
            39  C1a C    15.7500  -13.3700
            40  C1a C    16.9400   -9.8700
            41  C3a C     7.1400   -4.2000
            42  C1a C    15.6800   -9.1000
            43  C1a C    20.4228   -9.0999
            44  X   Cl   25.8300   -8.6100
BOND        45
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    5  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    8  16 1
            18    8  17 1
            19    7  18 1
            20   18  19 1
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   26  31 1
            34   13  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   32  39 1
            42   33  40 1
            43   19  41 3
            44   22  42 1
            45   27  43 1
BRACKET     1    23.9400   -9.3800   23.9400   -7.6300
            1    26.8100   -7.6300   26.8100   -9.3800
            1  2
  ORIGINAL  1    1
  REPEAT    1   44
///
ENTRY       D04908                      Drug
NAME        Menadiol sodium diphosphate (USP);
            Menadiol sodium diphosphate hexahydrate;
            Kappadione (TN)
FORMULA     C11H8O8P2. 6H2O. 4Na
EXACT_MASS  529.9919
MOL_WEIGHT  530.1747
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
REMARK      Chemical structure group: DG01602
EFFICACY    Antihypoprothrombinemia, Hemostatic, Supplement (vitamin K1)
INTERACTION  
DBLINKS     CAS: 6700-42-1
            PubChem: 47206668
            LigandBox: D04908
            NIKKAJI: J244.881E
ATOM        31
            1   Z   Na   28.5058  -14.0069 #+
            2   O0  O    34.8764  -21.2184
            3   C8x C    23.5312  -19.0469
            4   C8x C    23.5312  -20.4475
            5   C8x C    24.7441  -21.1478
            6   C8y C    25.9571  -20.4475
            7   C8y C    25.9571  -19.0469
            8   C8x C    24.7441  -18.3466
            9   C8y C    27.1700  -21.1478
            10  C8x C    28.3830  -20.4475
            11  C8y C    28.3830  -19.0469
            12  C8y C    27.1700  -18.3466
            13  O2b O    27.1700  -16.9461
            14  P1b P    28.3851  -16.2446
            15  O2b O    27.1700  -22.5484
            16  P1b P    28.3851  -23.2499
            17  O1c O    29.5980  -15.5443
            18  O1c O    27.6800  -15.0231 #-
            19  O1c O    29.0802  -17.4490 #-
            20  O1c O    29.5980  -23.9502
            21  O1c O    27.6800  -24.4713 #-
            22  O1c O    29.0802  -22.0455 #-
            23  C1a C    29.5811  -18.3551
            24  Z   Na   30.4500  -17.1500 #+
            25  Z   Na   30.4500  -21.9100 #+
            26  Z   Na   25.7600  -24.5000 #+
            27  O0  O    34.8764  -21.2184
            28  O0  O    34.8764  -21.2184
            29  O0  O    34.8764  -21.2184
            30  O0  O    34.8764  -21.2184
            31  O0  O    34.8764  -21.2184
BOND        22
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14    9  15 1
            15   15  16 1
            16   14  17 2
            17   14  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   16  22 1
            22   11  23 1
BRACKET     1    32.5500  -22.1900   32.5500  -20.3700
            1    35.6300  -20.3700   35.6300  -22.1900
            1  6
  ORIGINAL  1    2
  REPEAT    1   27  28  29  30  31
///
ENTRY       D04909            Mixture   Drug
NAME        Ascorbic acid and calcium pantothenate (JP18);
            Cinal (TN)
COMPONENT   Ascorbic acid [DR:D00018], Calcium pantothenate [DR:D01082]
REMARK      Therapeutic category: 3172 3179
            ATC code: A11GB01
            Product: D04909<JP>
EFFICACY    Supplement (vitamin complex)
DBLINKS     PubChem: 17398214
///
ENTRY       D04910                      Drug
NAME        Meningococcal polysaccharide vaccine group A
EFFICACY    Active immunization (meningococcal)
DBLINKS     PubChem: 47206669
///
ENTRY       D04911            Mixture   Drug
NAME        Benfotiamine, pyridoxine hydrochloride and cyanocobalamin;
            Vitamedin (TN)
COMPONENT   Benfotiamine [DR:D01255], Pyridoxine hydrochloride [DR:D02179] , Cyanocobalamin [DR:D00166]
REMARK      Therapeutic category: 3179
            Product: D04911<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398215
///
ENTRY       D04912                      Drug
NAME        Menoctone (USAN/INN)
FORMULA     C24H32O3
EXACT_MASS  368.2351
MOL_WEIGHT  368.5091
EFFICACY    Antimalarial
DBLINKS     CAS: 14561-42-3
            PubChem: 47206670
            LigandBox: D04912
            NIKKAJI: J8.509J
ATOM        27
            1   C8x C    32.5940  -24.6675
            2   C8x C    32.5940  -26.0755
            3   C8x C    33.8133  -26.7795
            4   C8y C    35.0327  -26.0755
            5   C8y C    35.0327  -24.6675
            6   C8x C    33.8133  -23.9635
            7   C5x C    36.2520  -26.7795
            8   C2y C    37.4714  -26.0755
            9   C2y C    37.4714  -24.6675
            10  C5x C    36.2520  -23.9635
            11  O5x O    36.2520  -22.5555
            12  O5x O    36.2520  -28.1875
            13  O1a O    38.6758  -23.9721
            14  C1b C    38.6758  -26.7710
            15  C1b C    39.8709  -26.0810
            16  C1b C    41.0685  -26.7726
            17  C1b C    42.2649  -26.0818
            18  C1b C    43.4618  -26.7730
            19  C1b C    44.6587  -26.0820
            20  C1b C    45.8553  -26.7732
            21  C1b C    47.0522  -26.0820
            22  C1y C    48.2489  -26.7732
            23  C1x C    48.2488  -28.1873
            24  C1x C    49.4683  -28.8913
            25  C1x C    50.6876  -28.1873
            26  C1x C    50.6876  -26.7732
            27  C1x C    49.4683  -26.0692
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    7  12 2
            14    9  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
///
ENTRY       D04913            Mixture   Drug
NAME        Thiamine chloride hydrochloride, pyridoxine hydrochloride and cyanocobalamin;
            Daivitamix (TN)
COMPONENT   Thiamine chloride hydrochloride [DR:D02094], Pyridoxine hydrochloride [DR:D02179], Cyanocobalamin [DR:D00166]
REMARK      Therapeutic category: 3179
            Product: D04913<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398216
///
ENTRY       D04914                      Drug
NAME        Menogaril (USAN/INN)
FORMULA     C28H31NO10
EXACT_MASS  541.1948
MOL_WEIGHT  541.5464
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Anthracyclines
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 71628-96-1
            PubChem: 47206671
            PDB-CCD: MNG
            LigandBox: D04914
            NIKKAJI: J59.177G
ATOM        39
            1   C8y C    45.0636  -28.3807
            2   C8y C    45.0636  -29.7187
            3   C8x C    43.7960  -27.6765
            4   C1x C    46.2608  -27.6765
            5   C1y C    46.2608  -30.4229
            6   C8y C    43.8665  -30.4229
            7   C8y C    42.5988  -28.3807
            8   C1z C    47.4580  -28.3103
            9   C1x C    47.4580  -29.7187
            10  C8y C    42.5988  -29.7187
            11  O1a O    43.8665  -31.7610
            12  C5x C    41.4016  -27.6765
            13  O1a O    48.1622  -27.1131
            14  C5x C    41.4016  -30.4229
            15  C8y C    40.2044  -28.3807
            16  O5x O    41.4016  -26.3385
            17  C8y C    40.2044  -29.7187
            18  O5x O    41.4016  -31.7610
            19  C8y C    39.0072  -30.4229
            20  C8y C    37.8805  -28.3807
            21  C8x C    37.8805  -29.7187
            22  O1a O    39.0072  -31.8314
            23  O2a O    46.2608  -31.8314
            24  C1a C    47.4580  -32.5356
            25  C1a C    48.7960  -28.6624
            26  C8y C    39.0072  -27.6765
            27  O2x O    38.9580  -26.2690
            28  C1y C    37.7143  -25.6078
            29  O2x O    36.5876  -26.3120
            30  C1z C    36.6368  -27.7196
            31  C1y C    36.5018  -24.9078
            32  C1y C    35.4243  -27.0196
            33  C1y C    35.4243  -25.6196
            34  C1a C    36.6368  -29.1196
            35  N1c N    34.1882  -24.9547
            36  O1a O    36.4598  -23.5200
            37  O1a O    34.2085  -27.7216
            38  C1a C    32.9932  -25.6936
            39  C1a C    34.1456  -23.5201
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   19  21 2
            20    7  10 2
            21    8   9 1
            22   15  17 2
            23   20  21 1
            24   19  22 1
            25    5  23 1 #Up
            26   23  24 1
            27    8  25 1 #Down
            28   15  26 1
            29   20  26 2
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   20  30 1
            35   28  31 1
            36   30  32 1
            37   32  33 1
            38   33  31 1
            39   30  34 1 #Up
            40   33  35 1 #Up
            41   31  36 1 #Down
            42   32  37 1 #Down
            43   35  38 1
            44   35  39 1
///
ENTRY       D04915            Mixture   Drug
NAME        Calcium pantothenate, riboflavin, pyridoxine hydrochloride and nicotinamide;
            Pancal (TN)
COMPONENT   Calcium pantothenate [DR:D01082], Riboflavin [DR:D00050], Pyridoxine hydrochloride [DR:D02179], Nicotinamide [DR:D00036]
REMARK      Therapeutic category: 3179
            Product: D04915<JP>
EFFICACY    Anti-inflammatory, Supplement (vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398217
///
ENTRY       D04916            Mixture   Drug
NAME        Thiamine nitrate, pyridoxine hydrochloride and hydroxocobalamin acetate;
            Tridocelan (TN)
COMPONENT   Thiamine nitrate [DR:D03277], Pyridoxine hydrochloride [DR:D02179], Hydroxocobalamin acetate [DR:D02707]
EFFICACY    Supplement (B vitamin complex)
DBLINKS     PubChem: 17398218
///
ENTRY       D04917            Mixture   Drug
NAME        Octotiamine, riboflavin, pyridoxine hydrochloride and cyanocobalamin;
            Neurovitan (TN)
COMPONENT   Octotiamine [DR:D01184], Riboflavin [DR:D00050], Pyridoxine hydrochloride [DR:D02179], Cyanocobalamin [DR:D00166]
REMARK      Therapeutic category: 3179
            Product: D04917<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398219
///
ENTRY       D04918                      Drug
NAME        Menthol (USP);
            Fisherman's friend lozenges (TN)
FORMULA     C10H20O
EXACT_MASS  156.1514
MOL_WEIGHT  156.2652
REMARK      Chemical structure group: DG01385
            Product (DG01385): D00064<JP>
EFFICACY    Antipruritic (topical)
TARGET      TRPM8 [HSA:79054] [KO:K04983]
            TRPA1 [HSA:8989] [KO:K04984]
DBLINKS     CAS: 1490-04-6
            PubChem: 47206672
            LigandBox: D04918
            NIKKAJI: J2.129F
ATOM        11
            1   C1y C    25.1187  -20.0957
            2   C1y C    26.3372  -19.3961
            3   C1x C    23.9119  -19.3961
            4   C1x C    26.3372  -17.9969
            5   C1x C    23.9119  -17.9969
            6   C1y C    25.1187  -17.2913
            7   C1a C    25.1158  -15.8901
            8   C1c C    25.1187  -21.5065
            9   C1a C    26.3256  -22.1945
            10  C1a C    23.9002  -22.1887
            11  O1a O    27.5333  -20.0886
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
            7     6   7 1
            8     8   9 1
            9     8  10 1
            10    1   8 1
            11    2  11 1
///
ENTRY       D04919            Mixture   Drug
NAME        Pyridoxal phosphate, fursultiamine hydrochloride, riboflavin and hydroxocobalamin acetate;
            Vitadan (TN)
COMPONENT   Pyridoxal phosphate hydrate [DR:D00006], Fursultiamine hydrochloride [DR:D03321], Riboflavin [DR:D00050], Hydroxocobalami acetate [DR:D02707]
REMARK      Therapeutic category: 3179
            Product: D04919<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 17398220
///
ENTRY       D04920                      Drug
NAME        Meobentine sulfate (USAN)
FORMULA     (C11H17N3O)2. H2SO4
EXACT_MASS  512.2417
MOL_WEIGHT  512.6228
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 58503-79-0
            PubChem: 47206673
            LigandBox: D04920
            NIKKAJI: J244.911K
ATOM        35
            1   C8x C     6.3700   -5.6700
            2   C8y C     6.3700   -4.2700
            3   C8x C     7.5600   -3.5700
            4   C8x C     8.8200   -4.2700
            5   C8y C     8.8200   -5.6700
            6   C8x C     7.5600   -6.3700
            7   O2a O     5.1800   -3.5700
            8   C1a C     3.9900   -4.2700
            9   C1b C    10.0100   -6.3700
            10  N1b N    11.2000   -5.6700
            11  C2c C    12.4181   -6.3601
            12  N2b N    13.5995   -5.6650
            13  N1b N    12.3598   -7.7694
            14  C1a C    14.8049   -6.3480
            15  C1a C    13.5639   -8.5329
            16  S4a S    20.6973   -6.5263
            17  O1d O    20.6973   -5.1302
            18  O1d O    20.6973   -7.9225
            19  O1d O    19.3011   -6.5263
            20  O1d O    22.0935   -6.5263
            21  C8x C     6.3700   -5.6700
            22  C8y C     6.3700   -4.2700
            23  C8x C     7.5600   -3.5700
            24  C8x C     8.8200   -4.2700
            25  C8y C     8.8200   -5.6700
            26  C8x C     7.5600   -6.3700
            27  C1b C    10.0100   -6.3700
            28  N1b N    11.2000   -5.6700
            29  C2c C    12.4181   -6.3601
            30  N2b N    13.5995   -5.6650
            31  C1a C    14.8049   -6.3480
            32  N1b N    12.3598   -7.7694
            33  C1a C    13.5639   -8.5329
            34  O2a O     5.1800   -3.5700
            35  C1a C     3.9900   -4.2700
BOND        34
            1    16  17 2
            2    16  18 2
            3    16  19 1
            4    16  20 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    2   7 1
            12    7   8 1
            13    5   9 1
            14    9  10 1
            15   10  11 1
            16   11  12 2
            17   11  13 1
            18   12  14 1
            19   13  15 1
            20   21  22 2
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   21  26 1
            26   22  34 1
            27   34  35 1
            28   25  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 2
            32   29  32 1
            33   30  31 1
            34   32  33 1
BRACKET     1     2.1000   -9.5200    2.1000   -2.3100
            1    16.7300   -2.3100   16.7300   -9.5200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9  10  11  12  14  13  15   7   8
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35
///
ENTRY       D04921                      Drug
NAME        Mepartricin (USAN/INN)
REMARK      ATC code: A01AB16 D01AA06 G01AA09 G04CX03
EFFICACY    Antifungal, Antiprotozoal
COMMENT     Polyene
DBLINKS     CAS: 11121-32-7
            PubChem: 47206674
            NIKKAJI: J649.027A
///
ENTRY       D04922            Mixture   Drug
NAME        Fursultiamine, pyridoxal phosphate and hydroxocobalamin acetate;
            Vitaneurin (TN)
COMPONENT   Fursultiamine [DR:D03319], Pyridoxal phosphate [DR:D00006], Hydroxocobalamin acetate [DR:D02707]
EFFICACY    Supplement (B vitamin complex)
DBLINKS     PubChem: 17398221
///
ENTRY       D04923                      Drug
NAME        Mepolizumab (USAN/INN);
            Mepolizumab (genetical recombination) (JAN);
            Nucala (TN)
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 2290
            ATC code: R03DX09
            Product: D04923<JP/US>
EFFICACY    Antiasthmatic, Anti-IL-5 antibody
  DISEASE   Asthma, eosinophilic phenotype [DS:H00079]
COMMENT     Monoclonal antibody
TARGET      IL5 [HSA:3567] [KO:K05428]
DBLINKS     CAS: 196078-29-2
            PubChem: 47206675
///
ENTRY       D04924                      Drug
NAME        Meptazinol hydrochloride (USAN)
FORMULA     C15H23NO. HCl
EXACT_MASS  269.1546
MOL_WEIGHT  269.8102
CLASS       Analgesic
             DG01984  Opioid analgesics
             DG01587  Opioid receptor agonist/antagonist
REMARK      ATC code: N02AX05
            Chemical structure group: DG00825
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 59263-76-2
            PubChem: 47206676
            LigandBox: D04924
            NIKKAJI: J311.492I
ATOM        18
            1   C1x C    24.3232  -18.0614
            2   N1y N    25.5698  -17.4331
            3   C1x C    26.8460  -18.0101
            4   C1z C    27.1865  -19.3579
            5   C1x C    24.0429  -19.4422
            6   C1x C    26.3453  -20.4803
            7   C1x C    24.9443  -20.5138
            8   C1a C    25.5402  -16.0300
            9   C1b C    27.8865  -20.5703
            10  C8y C    28.3989  -18.6579
            11  C8x C    29.6412  -19.3746
            12  C8y C    30.8534  -18.6743
            13  C8x C    30.8530  -17.2743
            14  C8x C    29.6107  -16.5575
            15  C8x C    28.3985  -17.2579
            16  O1a O    32.0853  -19.3849
            17  C1a C    29.2600  -20.5705
            18  X   Cl   35.3500  -19.1800
BOND        18
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18    9  17 1
///
ENTRY       D04925                      Drug
NAME        Mequidox (USAN/INN)
FORMULA     C10H10N2O3
EXACT_MASS  206.0691
MOL_WEIGHT  206.198
EFFICACY    Antibacterial
DBLINKS     CAS: 16915-79-0
            PubChem: 47206677
            NIKKAJI: J9.059J
ATOM        15
            1   C8x C     8.9600  -16.8700
            2   C8x C     8.9600  -18.2700
            3   C8x C    10.1724  -18.9700
            4   C8y C    11.3849  -18.2700
            5   C8y C    11.3849  -16.8700
            6   C8x C    10.1724  -16.1700
            7   N4y N    12.5973  -18.9700
            8   C8y C    13.8097  -18.2700
            9   C8y C    13.8097  -16.8700
            10  N4y N    12.5973  -16.1700
            11  O3a O    12.5973  -14.7700
            12  O3a O    12.5973  -20.3700
            13  C1b C    15.0073  -16.1785
            14  O1a O    16.1956  -16.8645
            15  C1a C    15.0073  -18.9615
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 2
            13    7  12 2
            14    9  13 1
            15   13  14 1
            16    8  15 1
///
ENTRY       D04926                      Drug
NAME        Mequinol (USAN/INN)
FORMULA     C7H8O2
EXACT_MASS  124.0524
MOL_WEIGHT  124.1372
REMARK      ATC code: D11AX06
EFFICACY    Pigmentation agent
COMMENT     Component of Solage (TN)
            Treatment of hyperpigmentation
DBLINKS     CAS: 150-76-5
            PubChem: 47206678
            PDB-CCD: 4KS
            LigandBox: D04926
            NIKKAJI: J2.031A
ATOM        9
            1   C8x C    12.2500  -18.3400
            2   C8y C    12.2500  -19.7400
            3   C8x C    13.4624  -20.4400
            4   C8x C    14.6749  -19.7400
            5   C8y C    14.6749  -18.3400
            6   C8x C    13.4624  -17.6400
            7   O2a O    11.0376  -20.4400
            8   C1a C     9.8421  -19.7496
            9   O1a O    15.9060  -17.6290
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
///
ENTRY       D04927                      Drug
NAME        Meradimate (USP/INN)
FORMULA     C17H25NO2
EXACT_MASS  275.1885
MOL_WEIGHT  275.3859
EFFICACY    Ultraviolet screen (UVA absorber)
DBLINKS     CAS: 134-09-8
            PubChem: 47206679
            LigandBox: D04927
            NIKKAJI: J184.386I
ATOM        20
            1   C8x C    12.7400  -18.1300
            2   C8x C    12.7400  -19.5300
            3   C8x C    13.9524  -20.2300
            4   C8x C    15.1649  -19.5300
            5   C8y C    15.1649  -18.1300
            6   C8y C    13.9524  -17.4300
            7   N1a N    16.3960  -17.4190
            8   C7a C    13.9524  -16.0302
            9   O6a O    12.7232  -15.3203
            10  O7a O    15.1480  -15.3398
            11  C1y C    15.1482  -13.9303
            12  C1y C    16.3395  -13.2424
            13  C1x C    16.3394  -11.8424
            14  C1x C    15.1269  -11.1425
            15  C1y C    13.9356  -11.8304
            16  C1x C    13.9357  -13.2304
            17  C1c C    17.5244  -13.9265
            18  C1a C    12.7188  -11.1279
            19  C1a C    18.7169  -13.2379
            20  C1a C    17.5246  -15.3298
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     8   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   12  17 1
            19   15  18 1
            20   17  19 1
            21   17  20 1
///
ENTRY       D04928                      Drug
NAME        Meralein sodium (USAN/INN)
FORMULA     C19H9HgI2O7S. Na
EXACT_MASS  859.7762
MOL_WEIGHT  858.7243
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 4386-35-0
            PubChem: 47206680
            NIKKAJI: J9.622I
ATOM        31
            1   C8y C    10.8500  -17.1500
            2   C8y C    10.8500  -18.5500
            3   C8y C    12.0624  -19.2500
            4   C8y C    13.2749  -18.5500
            5   C8y C    13.2749  -17.1500
            6   C8x C    12.0624  -16.4500
            7   O2x O    14.4873  -19.2500
            8   C8y C    15.6997  -18.5500
            9   C8y C    15.6997  -17.1500
            10  C8y C    14.4873  -16.4500
            11  C8x C    16.9122  -19.2500
            12  C8y C    18.1246  -18.5500
            13  C8y C    18.1246  -17.1500
            14  C8x C    16.9122  -16.4500
            15  O5x O    19.3411  -19.2523
            16  X   I    19.3411  -16.4477
            17  Z   Hg   12.0624  -20.6498
            18  O1a O    10.8332  -21.3597
            19  O1a O     9.6376  -19.2500
            20  X   I     9.6376  -16.4500
            21  C8y C    14.4873  -15.0500
            22  C8y C    15.7018  -14.3488
            23  C8x C    15.7018  -12.9488
            24  C8x C    14.4893  -12.2488
            25  C8x C    13.2749  -12.9500
            26  C8x C    13.2749  -14.3500
            27  S4a S    16.8983  -15.0398
            28  O1d O    18.1107  -15.7398 #-
            29  O1d O    16.1871  -16.2721
            30  O1d O    17.5865  -13.8472
            31  Z   Na   21.2100  -15.4700 #+
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 2
            18   13  16 1
            19    3  17 1
            20   17  18 1
            21    2  19 1
            22    1  20 1
            23   10  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   22  27 1
            31   27  28 1
            32   27  29 2
            33   27  30 2
///
ENTRY       D04929                      Drug
NAME        Hydroxocobalamin hydrochloride (JAN)
FORMULA     C62H89CoN13O15P. HCl
EXACT_MASS  1381.5437
MOL_WEIGHT  1382.8161
REMARK      ATC code: B03BA03 V03AB33
            Chemical structure group: DG00175
            Product (DG00175): D01027<US> D02707<JP/US>
EFFICACY    Anti-anemic, Hematopoietic, Supplement (vitamin B12)
INTERACTION  
DBLINKS     CAS: 59461-30-2
            PubChem: 47206681
ATOM        93
            1   C1y C    26.8181  -15.2898
            2   C1z C    26.8181  -12.8474
            3   C1y C    26.2599  -16.4064
            4   N1y N    28.0742  -15.4294
            5   C1z C    26.2599  -11.7309
            6   N2x N    28.1440  -12.7079
            7   C1a C    25.5620  -13.1964
            8   C1z C    27.1670  -17.3135
            9   C1b C    24.7944  -16.4064
            10  C2y C    28.3534  -16.7553
            11  Z   Co   29.2605  -13.9640
            12  C1y C    27.1670  -10.7540
            13  C1b C    24.9340  -11.6611
            14  C1a C    25.9110  -10.4050
            15  C2y C    28.3534  -11.3820
            16  C1b C    27.1670  -18.6394
            17  C1a C    28.4231  -17.6625
            18  C5a C    24.3757  -17.6625
            19  C2y C    29.5397  -17.1740
            20  O1a O    28.3534   -9.9863
            21  C1b C    27.1670   -9.4979
            22  C5a C    24.3059  -10.5446
            23  C2y C    29.5397  -10.9633
            24  C1b C    25.9807  -19.3373
            25  N1a N    23.0499  -17.8718
            26  O5a O    25.1433  -18.6394
            27  C2y C    30.6562  -16.6855
            28  C1a C    29.4699  -18.4999
            29  C1b C    26.0505   -8.8000
            30  N1a N    22.9801  -10.5446
            31  O5a O    24.9340   -9.4281
            32  C2y C    30.6562  -11.4518
            33  C1a C    29.4699   -9.6374
            34  C5a C    25.9807  -20.5933
            35  C1y C    31.8425  -17.3135
            36  N2x N    30.9353  -15.4294
            37  C5a C    26.1203   -7.5439
            38  C1z C    31.7727  -10.8237
            39  N2x N    30.9353  -12.7079
            40  N1b N    24.8642  -21.2214
            41  O5a O    27.0973  -21.2912
            42  C1z C    32.7497  -16.4064
            43  C1b C    31.9123  -18.6394
            44  C2y C    32.1914  -15.2898
            45  N1a N    24.9340   -6.9159
            46  O5a O    27.2368   -6.9159
            47  C1y C    32.7497  -11.6611
            48  C1b C    31.7727   -9.4979
            49  C1a C    30.5166  -10.4748
            50  C2y C    32.2612  -12.8474
            51  C1b C    24.8642  -22.6170
            52  C1a C    34.0058  -16.0575
            53  C1a C    33.2382  -17.6625
            54  C1b C    33.1684  -19.1279
            55  C2x C    32.7497  -14.0337
            56  C1b C    34.0756  -11.6611
            57  C5a C    32.8892   -8.8000
            58  C1c C    23.6779  -23.2451
            59  C5a C    33.2382  -20.4538
            60  C1b C    34.7036  -10.4748
            61  N1a N    32.8892   -7.5439
            62  O5a O    34.0756   -9.4979
            63  O2b O    23.6779  -24.6408
            64  C1a C    22.5614  -22.6170
            65  N1a N    32.1914  -21.2214
            66  O5a O    34.4245  -21.0120
            67  C5a C    36.0295  -10.4748
            68  P1b P    22.4916  -25.3386
            69  N1a N    36.6575   -9.3583
            70  O5a O    36.6575  -11.6611
            71  O2b O    23.9570  -25.9666
            72  O1c O    21.5146  -26.3155
            73  O1c O    21.3053  -24.6408 #-
            74  C1y C    24.7246  -27.0134
            75  C1y C    24.3059  -28.1997
            76  C1y C    25.9807  -27.0134
            77  O2x O    25.2829  -28.8975
            78  C1b C    22.8405  -28.6882
            79  C1y C    26.3994  -28.1997
            80  O1a O    26.7484  -25.9666
            81  O1a O    22.5614  -30.1536
            82  N4y N    30.9353  -24.9897
            83  C8y C    32.1216  -24.5710
            84  C8x C    30.1677  -23.9429
            85  C8y C    32.1216  -23.3149
            86  C8x C    33.2382  -25.1990
            87  N5x N    30.9353  -22.8962
            88  C8x C    33.2382  -22.6868
            89  C8y C    34.3547  -24.5710
            90  C8y C    34.3547  -23.3149
            91  C1a C    35.4712  -25.1990
            92  C1a C    35.4712  -22.6868
            93  X   Cl   39.2000  -19.5300
BOND        99
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    5  14 1 #Down
            14    6  15 2
            15    8  16 1 #Down
            16    8  17 1 #Up
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   12  21 1 #Down
            21   13  22 1
            22   15  23 1
            23   16  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   19  28 1
            28   21  29 1
            29   22  30 1
            30   22  31 2
            31   23  32 2
            32   23  33 1
            33   24  34 1
            34   27  35 1
            35   27  36 2
            36   29  37 1
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   35  43 1 #Down
            43   36  44 1
            44   37  45 1
            45   37  46 2
            46   38  47 1
            47   38  48 1 #Up
            48   38  49 1 #Down
            49   39  50 2
            50   40  51 1
            51   42  52 1
            52   42  53 1
            53   43  54 1
            54   44  55 2
            55   47  56 1 #Down
            56   48  57 1
            57   51  58 1
            58   54  59 1
            59   56  60 1
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 1 #Up
            64   59  65 1
            65   59  66 2
            66   60  67 1
            67   63  68 1
            68   67  69 1
            69   67  70 2
            70   68  71 1
            71   68  72 2
            72   68  73 1
            73   74  71 1 #Up
            74   74  75 1
            75   74  76 1
            76   75  77 1
            77   75  78 1 #Down
            78   76  79 1
            79   76  80 1 #Up
            80   78  81 1
            81   79  82 1 #Up
            82   82  83 1
            83   82  84 1
            84   83  85 2
            85   83  86 1
            86   84  87 2
            87   85  88 1
            88   86  89 2
            89   88  90 2
            90   89  91 1
            91   90  92 1
            92    8  10 1
            93   12  15 1
            94   42  44 1
            95   47  50 1
            96   50  55 1
            97   77  79 1
            98   85  87 1
            99   89  90 1
///
ENTRY       D04930            Mixture   Drug
NAME        Benfotiamine, pyridoxine hydrochloride and Hydroxocobalamin hydrochloride;
            Vitamedin-S (TN)
COMPONENT   Benfotiamine [DR:D01255], Pyridoxine hydrochloride [DR:D02179], Hydroxocobalamin hydrochloride [DR:D04929]
EFFICACY    Supplement (B vitamin complex)
DBLINKS     PubChem: 17398222
///
ENTRY       D04931                      Drug
NAME        Mercaptopurine (INN);
            Mercaptopurine anhydrous;
            Purinethol (TN)
FORMULA     C5H4N4S
EXACT_MASS  152.0157
MOL_WEIGHT  152.1771
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
REMARK      Same as: C02380
            ATC code: L01BB02
            Chemical structure group: DG00683
            Product (DG00683): D00161<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      HPRT1 [HSA:3251] [KO:K00760]
INTERACTION  
DBLINKS     CAS: 50-44-2
            PubChem: 47206682
            ChEBI: 50667
            PDB-CCD: PM6
            LigandBox: D04931
            NIKKAJI: J2.298E
ATOM        10
            1   C8y C    23.8700  -16.9400
            2   C8y C    23.8700  -18.2700
            3   C8y C    24.9900  -16.3100
            4   N4x N    24.9900  -18.9700
            5   N5x N    26.1100  -16.9400
            6   S0  S    24.9900  -14.9800
            7   C8x C    26.1100  -18.2700
            8   N4x N    22.6051  -16.5290
            9   C8x C    21.8233  -17.6050
            10  N5x N    22.6051  -18.6810
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   7 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
///
ENTRY       D04932                      Drug
NAME        Mercufenol chloride (USAN)
FORMULA     C6H5ClHgO
EXACT_MASS  329.9735
MOL_WEIGHT  329.1463
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 90-03-9
            PubChem: 47206683
            NIKKAJI: J4.313C
ATOM        9
            1   C8x C    22.3300  -17.6400
            2   C8x C    22.3300  -19.0400
            3   C8x C    23.5424  -19.7400
            4   C8y C    24.7549  -19.0400
            5   C8y C    24.7549  -17.6400
            6   C8x C    23.5424  -16.9400
            7   Z   Hg   25.9860  -16.9290
            8   O1a O    25.9860  -19.7510
            9   X   Cl   27.9612  -17.6247
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
///
ENTRY       D04933                      Drug
NAME        Thiamine disulfide phosphate (JAN)
FORMULA     C24H36N8O10P2S2
EXACT_MASS  722.1471
MOL_WEIGHT  722.6678
REMARK      Product (mixture): D04935<JP>
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
            Component of Vitamedin (TN) injection solution
DBLINKS     CAS: 992-46-1
            PubChem: 47206684
            LigandBox: D04933
ATOM        46
            1   N5x N    10.8500  -26.2500
            2   C8y C    10.8500  -27.6500
            3   N5x N    12.0624  -28.3500
            4   C8x C    13.2749  -27.6500
            5   C8y C    13.2749  -26.2500
            6   C8y C    12.0624  -25.5500
            7   C1b C    14.5060  -25.5390
            8   N1c N    15.7112  -26.2347
            9   C1a C     9.6376  -28.3500
            10  N1a N    12.0624  -24.1502
            11  C4a C    16.8935  -25.5519
            12  C2c C    15.7116  -27.6496
            13  O4a O    18.0875  -26.2412
            14  C2c C    16.9005  -28.3359
            15  C1a C    14.4757  -28.3639
            16  S3a S    18.0838  -27.6524
            17  C1b C    16.9010  -29.7497
            18  C1b C    18.0903  -30.4361
            19  O2b O    18.0908  -31.8497
            20  S3a S    19.2773  -28.3414
            21  C2c C    20.4655  -27.6553
            22  C2c C    21.6565  -28.3429
            23  C1a C    22.8459  -27.6560
            24  N1c N    21.6568  -29.7497
            25  P1b P    18.0908  -33.2497
            26  O1c O    16.6908  -33.2497
            27  O1c O    19.4908  -33.2497
            28  O1c O    18.0908  -34.6497
            29  C1b C    22.8492  -30.4382
            30  C4a C    20.4244  -30.4617
            31  O4a O    19.2186  -29.7658
            32  C8y C    24.0346  -29.7537
            33  C8y C    25.2269  -30.4422
            34  N5x N    26.4394  -29.7422
            35  C8y C    26.4394  -28.3422
            36  N5x N    25.2471  -27.6537
            37  C8x C    24.0346  -28.3537
            38  N1a N    25.2270  -31.8497
            39  C1a C    27.6638  -27.6352
            40  C1b C    20.4654  -26.2502
            41  C1b C    19.2340  -25.5390
            42  O2b O    19.2340  -24.1390
            43  P1b P    19.2340  -22.7390
            44  O1c O    20.6340  -22.7390
            45  O1c O    17.8340  -22.7390
            46  O1c O    19.2340  -21.3390
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    6  10 1
            11    8  11 1
            12    8  12 1
            13   11  13 2
            14   12  14 2
            15   12  15 1
            16   14  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   16  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   22  24 1
            25   19  25 1
            26   25  26 1
            27   25  27 2
            28   25  28 1
            29   24  29 1
            30   24  30 1
            31   30  31 2
            32   29  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   32  37 1
            39   33  38 1
            40   35  39 1
            41   21  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   43  45 2
            47   43  46 1
///
ENTRY       D04934                      Drug
NAME        Mercury, ammoniated (USP);
            Mercury amide chloride;
            Mercuric amidochloride
FORMULA     HgNH2Cl
EXACT_MASS  252.9582
MOL_WEIGHT  252.0656
REMARK      ATC code: D08AK01 S01AX01
EFFICACY    Disinfectant (topical)
COMMENT     Mercury compound
INTERACTION  
DBLINKS     CAS: 10124-48-8
            PubChem: 47206685
            NIKKAJI: J3.762A
ATOM        3
            1   N1a N    23.8924  -13.3700
            2   Z   Hg   25.1049  -12.6700
            3   X   Cl   27.0173  -13.6500
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D04935            Mixture   Drug
NAME        Thiamine disulfide phosphate, pyridoxine hydrochloride and cyanocobalamin;
            Vitamedin (TN)
COMPONENT   Thiamine disulfide phosphate [DR:D04933], Pyridoxine hydrochloride [DR:D02179], Cyanocobalamin [DR:D00166]
REMARK      Therapeutic category: 3179
            Product: D04935<JP>
EFFICACY    Supplement (B vitamin complex)
COMMENT     See [DR:D04911]
INTERACTION  
DBLINKS     PubChem: 17398223
///
ENTRY       D04936                      Drug
NAME        Merimepodib (USAN/INN)
FORMULA     C23H24N4O6
EXACT_MASS  452.1696
MOL_WEIGHT  452.4599
EFFICACY    Antiparasitic, Antiviral, Immunosuppressant, Inosine monophosphate dehydrogenase inhibitor
COMMENT     Inhibition of inosine monophosphate dehydrogenase (IMPDH), which has potential antiviral, antiproliferative, antiparasitic, and immunosuppressive activity
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
DBLINKS     CAS: 198821-22-6
            PubChem: 47206686
            LigandBox: D04936
ATOM        33
            1   C8y C    35.0000  -24.0800
            2   C8y C    35.0000  -25.4800
            3   C8x C    36.1900  -26.1800
            4   C8x C    37.3800  -25.4800
            5   C8y C    37.3800  -24.0800
            6   C8x C    36.1900  -23.3800
            7   O5a O    39.8300  -25.4800
            8   C5a C    39.8300  -24.0800
            9   N1b N    38.6400  -23.3800
            10  C8y C    42.2800  -24.0800
            11  N1b N    41.0200  -23.3800
            12  O2a O    33.7400  -23.3800
            13  C1a C    32.5500  -24.0800
            14  C8y C    33.7400  -26.1800
            15  O2x O    32.4100  -25.7600
            16  C8x C    31.6400  -26.8800
            17  N5x N    32.4100  -28.0000
            18  C8x C    33.7400  -27.5800
            19  C8x C    42.2800  -25.4800
            20  C8x C    43.4700  -26.1800
            21  C8x C    44.6600  -25.4800
            22  C8y C    44.6600  -24.0800
            23  C8x C    43.4700  -23.3800
            24  C1b C    45.8500  -23.3800
            25  N1b N    47.1100  -24.0800
            26  C7a C    48.3000  -23.3800
            27  O7a O    49.4900  -24.0800
            28  O6a O    48.3000  -21.9800
            29  C1y C    50.6800  -23.3800
            30  C1x C    51.9400  -23.9400
            31  O2x O    52.8500  -22.9600
            32  C1x C    52.2200  -21.7700
            33  C1x C    50.8200  -22.0500
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10   10  11 1
            11    8  11 1
            12    1  12 1
            13   12  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 2
            20   10  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   10  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   29  27 1 #Up
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  33 1
///
ENTRY       D04937            Mixture   Drug
NAME        Riboflavin and pyridoxine hydrochloride;
            Bifuroxin (TN)
COMPONENT   Riboflavin [DR:D00050], Pyridoxine hydrochloride [DR:D02179]
REMARK      Therapeutic category: 3179
            Product: D04937<JP>
EFFICACY    Anti-inflammatory, Supplement (vitamin B2, B6)
INTERACTION  
DBLINKS     PubChem: 17398224
///
ENTRY       D04938                      Drug
NAME        Merisoprol acetate Hg 197 (USAN)
FORMULA     C5H10HgO3
EXACT_MASS  315.0302
MOL_WEIGHT  318.7211
EFFICACY    Radioactive agent
DBLINKS     CAS: 24359-51-1
            PubChem: 47206687
ATOM        9
            1   O7a O    39.6738  -26.6754
            2   C1c C    40.8008  -26.0247
            3   C1b C    41.9280  -26.6754
            4   Z   Hg   43.0550  -26.0247
            5   O1a O    44.8328  -26.6754
            6   C7a C    38.5468  -26.0247
            7   C1a C    40.8009  -24.6400
            8   C1a C    37.3454  -26.7185
            9   O6a O    38.5469  -24.6402
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 2
///
ENTRY       D04939                      Drug
NAME        Merisoprol acetate Hg 203 (USAN)
FORMULA     C5H10HgO3
EXACT_MASS  321.0359
MOL_WEIGHT  318.7211
EFFICACY    Radioactive agent
DBLINKS     CAS: 24359-50-0
            PubChem: 47206688
ATOM        9
            1   O7a O    20.1438  -17.1554
            2   C1c C    21.2708  -16.5047
            3   C1b C    22.3980  -17.1554
            4   Z   Hg   23.5250  -16.5047
            5   O1a O    25.3028  -17.1554
            6   C7a C    19.0168  -16.5047
            7   C1a C    21.2708  -15.2035
            8   C1a C    17.8154  -17.1985
            9   O6a O    19.0169  -15.1202
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 2
///
ENTRY       D04940                      Drug
NAME        Merisoprol Hg 197 (USAN);
            Merprane (TN)
FORMULA     C3H8HgO2
EXACT_MASS  273.0196
MOL_WEIGHT  276.6844
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
DBLINKS     CAS: 5579-94-2
            PubChem: 47206689
            NIKKAJI: J8.003I
ATOM        6
            1   O1a O    16.1700  -13.7200
            2   C1c C    17.3824  -13.0200
            3   C1b C    18.5949  -13.7200
            4   Z   Hg   19.8073  -13.0200
            5   C1a C    17.3824  -11.6202
            6   O1a O    21.5818  -13.7212
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     4   6 1
///
ENTRY       D04941                      Drug
NAME        Meseclazone (USAN/INN)
FORMULA     C11H10ClNO3
EXACT_MASS  239.0349
MOL_WEIGHT  239.655
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 29053-27-8
            PubChem: 47206690
            LigandBox: D04941
            NIKKAJI: J21.658E
ATOM        16
            1   C8x C    16.5900  -17.7800
            2   C8y C    16.5900  -19.1800
            3   C8x C    17.8024  -19.8800
            4   C8y C    19.0149  -19.1800
            5   C8y C    19.0149  -17.7800
            6   C8x C    17.8024  -17.0800
            7   C5x C    20.2273  -19.8800
            8   N1y N    21.4397  -19.1800
            9   C1y C    21.4397  -17.7800
            10  O2x O    20.2273  -17.0800
            11  O2x O    22.7712  -19.6126
            12  C1y C    23.5941  -18.4800
            13  C1x C    22.7712  -17.3474
            14  X   Cl   15.3776  -19.8800
            15  O5x O    20.2273  -21.2800
            16  C1a C    24.9900  -18.4800
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16    2  14 1
            17    7  15 2
            18   12  16 1
///
ENTRY       D04943                      Drug
NAME        Mespiperone C 11 (USAN);
            Mespiperone (11C) (INN)
FORMULA     C24H28FN3O2
EXACT_MASS  409.2166
MOL_WEIGHT  409.4964
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 94153-50-1
            PubChem: 47206692
///
ENTRY       D04944                      Drug
NAME        Iodolecithine (JAN);
            Jolethin (TN)
REMARK      Therapeutic category: 3221
            Product: D04944<JP>
EFFICACY    Supplement (iodine)
DBLINKS     PubChem: 17398225
///
ENTRY       D04945            Mixture   Drug
NAME        Chondroitin sulfate and iron colloid;
            Blutal (TN)
COMPONENT   Chondroitin sulfate [DR:D00080], Iron colloid
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AB07
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Iron preparation
INTERACTION  
DBLINKS     PubChem: 17398226
///
ENTRY       D04946                      Drug
NAME        Ferric pyrophosphate, soluble (JAN);
            Incremin (TN)
FORMULA     (C6H4O7. Fe. Na). (P2H4O7. Fe)x
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Therapeutic category: 3222
            Product: D04946<JP>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Component of Troph-iron (TN)
INTERACTION  
DBLINKS     CAS: 1332-96-3
            PubChem: 17398227
///
ENTRY       D04947                      Drug
NAME        Mesterolone (USAN/INN)
FORMULA     C20H32O2
EXACT_MASS  304.2402
MOL_WEIGHT  304.4669
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
REMARK      ATC code: G03BB01
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
            5alpha-Dihydrotestosterone [CPD:C03917] derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 1424-00-6
            PubChem: 47206693
            LigandBox: D04947
            NIKKAJI: J7.487J
ATOM        22
            1   C1x C    26.0400  -20.3000
            2   C5x C    26.0400  -21.7000
            3   C1x C    27.2300  -22.4000
            4   C1y C    28.4900  -21.7000
            5   C1z C    28.4900  -20.3000
            6   C1y C    27.2300  -19.6000
            7   C1x C    29.6800  -22.4000
            8   C1x C    30.8700  -21.7000
            9   C1y C    30.8700  -20.3000
            10  C1y C    29.6800  -19.6000
            11  C1y C    32.1300  -19.6000
            12  C1z C    32.1300  -18.2000
            13  C1x C    30.8700  -17.5000
            14  C1x C    29.6800  -18.2000
            15  O5x O    24.8500  -22.4000
            16  C1a C    28.4900  -18.9000
            17  C1a C    32.1300  -16.8000
            18  C1a C    27.2300  -18.2000
            19  C1x C    34.5800  -19.6000
            20  C1x C    34.5800  -18.2000
            21  C1y C    33.3200  -17.5000
            22  O1a O    33.3200  -16.1000
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  10 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20    6  18 1 #Down
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   21  12 1
            25   21  22 1 #Up
///
ENTRY       D04948                      Drug
NAME        Potassium L-aspartate (JAN);
            Potassium aspartate;
            L-Aspartate potassium;
            Aspara K (TN)
FORMULA     C4H6NO4. K
EXACT_MASS  170.9934
MOL_WEIGHT  171.193
CLASS       Gastrointestinal agent
             DG02017  Potassium
REMARK      Therapeutic category: 3229
            Product: D04948<JP>
            Product (mixture): D04114<JP> D04952<JP>
EFFICACY    Supplement (potassium)
COMMENT     Component of Aspara (TN) [DR:D05575]
INTERACTION  
DBLINKS     CAS: 1115-63-5
            PubChem: 47206694
            LigandBox: D04948
            NIKKAJI: J207.939I J252.973D
ATOM        10
            1   O6a O    22.9606  -18.7606 #-
            2   C6a C    24.1731  -18.0606
            3   C1c C    25.3856  -18.7606
            4   C1b C    26.5981  -18.0606
            5   C6a C    27.8105  -18.7606
            6   O6a O    29.0231  -18.0606 #-
            7   O6a O    24.1731  -16.6607
            8   N1a N    25.3856  -20.1605 #+
            9   O6a O    27.8105  -20.1606
            10  Z   K    30.8709  -18.0606 #+
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     5   9 2
///
ENTRY       D04949                      Drug
NAME        Mesuprine hydrochloride (USAN)
FORMULA     C19H26N2O5S. HCl
EXACT_MASS  430.1329
MOL_WEIGHT  430.9461
EFFICACY    Smooth muscle relaxant, Vasodilator
DBLINKS     CAS: 7660-71-1
            PubChem: 47206695
            LigandBox: D04949
ATOM        28
            1   C8x C    22.4559  -19.3166
            2   C8y C    22.4559  -20.7226
            3   C8y C    23.6735  -21.4256
            4   C8x C    24.8910  -20.7226
            5   C8x C    24.8910  -19.3166
            6   C8y C    23.6735  -18.6137
            7   C1c C    23.6735  -17.2079
            8   O1a O    23.6735  -22.8313
            9   O1a O    22.4391  -16.4950
            10  C1c C    24.8741  -16.5146
            11  N1b N    26.0663  -17.2029
            12  C1b C    27.2628  -16.5120
            13  N1b N    21.2384  -21.4256
            14  S4a S    20.0378  -20.7322
            15  C1a C    18.8253  -20.0322
            16  O3c O    20.7386  -19.5185
            17  O3c O    19.3386  -21.9430
            18  C1a C    24.8740  -15.1202
            19  C1b C    28.4538  -17.1999
            20  C8y C    29.6324  -16.5199
            21  C8x C    30.8278  -17.2106
            22  C8x C    32.0405  -16.5110
            23  C8y C    32.0410  -15.1110
            24  C8x C    30.8455  -14.4203
            25  C8x C    29.6329  -15.1199
            26  O2a O    33.2639  -14.4054
            27  C1a C    34.4719  -15.1033
            28  X   Cl   32.6490  -19.6681
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     7   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   14  17 2
            18   10  18 1
            19   12  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   26  27 1
///
ENTRY       D04950                      Drug
NAME        Metabromsalan (USAN)
FORMULA     C13H9Br2NO2
EXACT_MASS  368.9
MOL_WEIGHT  371.0241
EFFICACY    Disinfectant
DBLINKS     CAS: 2577-72-2
            PubChem: 47206696
            LigandBox: D04950
            NIKKAJI: J7.617A
ATOM        18
            1   C8y C    23.2636  -19.6881
            2   C8x C    23.2636  -18.3562
            3   C8y C    22.0719  -20.3891
            4   C5a C    24.4553  -20.3891
            5   C8y C    22.0019  -17.6552
            6   C8y C    20.8101  -19.7581
            7   N1b N    25.6471  -19.6881
            8   O5a O    24.4553  -21.7910
            9   C8x C    20.8101  -18.3562
            10  X   Br   22.0019  -16.2532
            11  C8y C    26.9088  -20.3891
            12  O1a O    22.0514  -21.8184
            13  X   Br   19.5813  -20.5171
            14  C8x C    26.8611  -21.7691
            15  C8x C    28.0847  -22.4494
            16  C8x C    29.2857  -21.7298
            17  C8x C    29.2633  -20.3499
            18  C8x C    28.0397  -19.6696
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    6   9 1
            12    3  12 1
            13    6  13 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   11  18 1
///
ENTRY       D04951                      Drug
NAME        Metacresol (USP);
            m-Cresol
FORMULA     C7H8O
EXACT_MASS  108.0575
MOL_WEIGHT  108.1378
REMARK      Same as: C01467
EFFICACY    Antifungal, Antiseptic (topical)
DBLINKS     CAS: 108-39-4
            PubChem: 47206697
            ChEBI: 17231
            PDB-CCD: CRS
            LigandBox: D04951
            NIKKAJI: J1.186J
ATOM        8
            1   C8x C    26.3250  -18.9989
            2   C8y C    26.3250  -20.4065
            3   C8y C    25.1028  -18.3013
            4   C8x C    25.1028  -21.1169
            5   C1a C    27.5280  -21.0976
            6   C8x C    23.8997  -18.9989
            7   O1a O    25.0963  -16.9129
            8   C8x C    23.8997  -20.4065
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       D04952            Mixture   Drug
NAME        Potassium aspartate and magnesium aspartate (JAN/USAN);
            Aspara (TN)
COMPONENT   L-Aspartate potassium [DR:D04948], Magnesium L-aspartate [DR:D02026]
REMARK      Therapeutic category: 3229
            Product: D04952<JP>
EFFICACY    Supplement (potassium, magnesium)
INTERACTION  
DBLINKS     CAS: 14842-81-0
            PubChem: 17398228
///
ENTRY       D04953                      Drug
NAME        Metalol hydrochloride (USAN)
FORMULA     C11H18N2O3S. HCl
EXACT_MASS  294.0805
MOL_WEIGHT  294.7982
EFFICACY    beta-Adrenergic receptor antagonist
COMMENT     Anti-adrenergic (beta-receptor)
TARGET      ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 955-48-6
            PubChem: 47206698
            LigandBox: D04953
ATOM        18
            1   C8y C    22.2423  -19.0938
            2   C1c C    23.4311  -19.7931
            3   C8x C    22.2423  -17.6253
            4   C8x C    20.9836  -19.7931
            5   C1c C    24.6198  -19.0938
            6   O1a O    23.4311  -21.1916
            7   C8x C    20.9836  -16.9260
            8   C8x C    19.8648  -19.0938
            9   N1b N    25.8785  -19.7931
            10  C8y C    19.8648  -17.6253
            11  C1a C    27.0673  -19.0938
            12  N1b N    18.6759  -16.9260
            13  S4a S    17.4173  -17.6253
            14  C1a C    16.2284  -16.9260
            15  O3c O    18.6759  -18.3945
            16  O3c O    16.3683  -18.3945
            17  C1a C    24.6730  -17.7105
            18  X   Cl   30.7300  -20.3700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   13  16 2
            16    8  10 2
            17    5  17 1
///
ENTRY       D04954                      Drug
NAME        Metaproterenol polistirex (USAN)
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AB03 R03CB03
            Chemical structure group: DG01044
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     PubChem: 47206699
///
ENTRY       D04955                      Drug
NAME        Sematilide hydrochloride (USAN)
FORMULA     C14H23N3O3S. HCl
EXACT_MASS  349.1227
MOL_WEIGHT  349.8767
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Sematilide derivative
TARGET      KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 101526-62-9
            PubChem: 17398229
            LigandBox: D04955
ATOM        22
            1   N1b N    27.7900  -22.5400
            2   S4a S    28.9800  -21.8400
            3   C1a C    30.2400  -22.5400
            4   C8y C    26.6000  -21.8400
            5   C8x C    25.4100  -22.5400
            6   C8x C    24.1500  -21.8400
            7   C8y C    24.1500  -20.4400
            8   C8x C    25.4100  -19.7400
            9   C8x C    26.6000  -20.4400
            10  C5a C    22.9600  -19.7400
            11  O5a O    22.9600  -18.3400
            12  N1b N    21.7700  -20.4400
            13  C1b C    20.5100  -19.7400
            14  C1b C    19.3200  -20.4400
            15  N1c N    18.1300  -19.7400
            16  C1b C    18.1300  -18.3400
            17  C1b C    16.8700  -20.4400
            18  C1a C    15.6800  -19.7400
            19  C1a C    16.8700  -17.6400
            20  O3c O    30.1700  -21.1400
            21  O3c O    27.7200  -21.1400
            22  X   Cl   34.4400  -21.2100
BOND        21
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     4   9 2
            10    7  10 1
            11   10  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   17  18 1
            19   16  19 1
            20    2  20 2
            21    2  21 2
///
ENTRY       D04956            Mixture   Drug
NAME        Ferric chloride, manganese chloride, zinc sulfate, cupric sulfate and potassium iodide;
            Elemenmic (TN)
COMPONENT   Ferric chloride, Manganese chloride [DR:D04852], Zinc sulfate [DR:D01081], Cupric sulfate [DR:D03613], Potassium iodide [DR:D01016]
REMARK      Therapeutic category: 3229
            Product: D04956<JP>
EFFICACY    Supplement (mineral)
DBLINKS     PubChem: 17398230
///
ENTRY       D04957            Mixture   Drug
NAME        Ferric chloride, zinc sulfate, cupric sulfate and potassium iodide;
            Elemate (TN)
COMPONENT   Ferric chloride, Zinc sulfate [DR:D01081], Cupric sulfate [DR:D03613], Potassium iodide [DR:D01016]
REMARK      Therapeutic category: 3229
            Product: D04957<JP>
EFFICACY    Supplement (mineral)
DBLINKS     PubChem: 17398231
///
ENTRY       D04958            Mixture   Drug
NAME        L-Isoleucine, L-leucine and L-valine (JP18);
            L-Isoleucine, L-leucine and L-valine;
            Branched chain amino acids;
            Livact (TN)
COMPONENT   L-Isoleucine [DR:D00065], L-Leucine [DR:D00030], L-Valine [DR:D00039]
REMARK      Therapeutic category: 3253
            Product: D04958<JP>
EFFICACY    Antihypoalbuminemic
COMMENT     Branched-chain amino acid (BCAA)
DBLINKS     PubChem: 17398232
///
ENTRY       D04959            Mixture   Drug
NAME        Liver extract and flavin adenine dinucleotide;
            Liver extract and flavin adenine dinucleotide sodium;
            Adelavin (TN)
COMPONENT   Liver extract, (Flavin adenine dinucleotide [DR:D00005] | Flavin adenine dinucleotide sodium [DR:D02011])
REMARK      Therapeutic category: 3262
            Product: D04959<JP>
EFFICACY    Liver function improving agent
DBLINKS     PubChem: 17398233
///
ENTRY       D04960                      Drug
NAME        Malt extract (JAN);
            Malt extract (TN)
REMARK      Therapeutic category: 3272
            Product: D04960<JP>
EFFICACY    Laxative, Supplement (nutrient)
COMMENT     Malt extract is the millet jelly one that starch is saccharified by malt, the potassium carbonate is added, and the decompression concentrate was done.
DBLINKS     CAS: 8002-48-0
            PubChem: 17398234
///
ENTRY       D04961                      Drug
NAME        Wine (JP18);
            Wine (TN)
REMARK      Therapeutic category: 3291
            Product: D04961<JP>
EFFICACY    Analeptic
COMMENT     Ethanol [DR:D00068] is included from 11 to less than 14%
INTERACTION  
DBLINKS     CAS: 91082-91-6
            PubChem: 17398235
///
ENTRY       D04962            Crude     Drug
NAME        Soybean oil (JP18/USP);
            Intrafat (TN);
            Intralipid (TN)
COMPONENT   Genistein [CPD:C06563], Daidzin [CPD:C10216], Linoleate [CPD:C01595], Oleic acid [CPD:C00712], Palmitic acid [CPD:C00249], Octadecatrienoic acid [CPD:C06427], Stearic acid [CPD:C01530]
SOURCE      Glycine max [TAX:3847]
REMARK      Therapeutic category: 3299 7121
            Product: D04962<JP/US>
            Product (mixture): D04798<JP> D05287<JP>
EFFICACY    Supplement (nutrient), Pharmaceutic aid (ointment base)
COMMENT     Glycine max Merrill (Leguminosae) seed fatty oil
INTERACTION  
DBLINKS     CAS: 8001-22-7
            PubChem: 17398236
            ChEBI: 166975
///
ENTRY       D04963            Mixture   Drug
NAME        Dextran 40 and glucose;
            Dextron (TN)
COMPONENT   Dextran 40 [DR:D06539], Glucose [DR:D00009]
REMARK      Therapeutic category: 3319
            Product: D04963<JP>
EFFICACY    Extracorporeal circulation perfusate
INTERACTION  
DBLINKS     PubChem: 17398237
///
ENTRY       D04964                      Drug
NAME        Metesind glucuronate (USAN)
FORMULA     C23H24N4O3S. C6H10O7
EXACT_MASS  630.1996
MOL_WEIGHT  630.6661
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     specific thymidylate synthase inhibitor
TARGET      TYMS [HSA:7298] [KO:K00560]
DBLINKS     CAS: 157182-23-5
            PubChem: 47206700
            LigandBox: D04964
            NIKKAJI: J594.485F
ATOM        44
            1   C8x C     7.6300  -17.0800
            2   C8x C     7.6300  -18.4800
            3   C8y C     8.8424  -19.1800
            4   C8y C    10.0549  -18.4800
            5   C8y C    10.0549  -17.0800
            6   C8x C     8.8424  -16.3800
            7   C8y C    11.2673  -19.1800
            8   C8x C    12.4797  -18.4800
            9   C8x C    12.4797  -17.0800
            10  C8y C    11.2673  -16.3800
            11  N1c N    11.2673  -14.9800
            12  C2y C     9.4024  -20.5800
            13  N2x N    10.8473  -20.5800
            14  N1a N     8.6107  -21.7497
            15  C1b C    12.4818  -14.2788
            16  C1a C    10.0569  -14.2812
            17  C8y C    13.6783  -14.9698
            18  C8x C    13.6783  -16.3797
            19  C8x C    14.8908  -17.0797
            20  C8y C    16.1032  -16.3796
            21  C8x C    16.1031  -14.9697
            22  C8x C    14.8907  -14.2698
            23  S4a S    17.3134  -17.0783
            24  N1y N    18.5090  -17.7686
            25  O3c O    18.0066  -15.8773
            26  O3c O    16.6071  -18.3021
            27  C1x C    18.5092  -19.1797
            28  C1x C    19.7217  -19.8795
            29  O2x O    20.9341  -19.1793
            30  C1x C    20.9338  -17.7682
            31  C1x C    19.7213  -17.0684
            32  C4a C    24.7915  -18.3513
            33  C1c C    25.9825  -19.0519
            34  C1c C    27.2436  -18.3513
            35  C1c C    28.4346  -19.0519
            36  C1c C    29.6256  -18.3513
            37  C6a C    30.8866  -19.0519
            38  O6a O    32.0776  -18.3513
            39  O1a O    25.9825  -20.4530
            40  O1a O    27.2436  -16.9501
            41  O1a O    28.4346  -20.4530
            42  O1a O    29.6256  -16.9501
            43  O6a O    30.8866  -20.4530
            44  O4a O    23.6005  -19.0519
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    3  12 1
            14    7  13 1
            15   12  13 2
            16   12  14 1
            17   11  15 1
            18   11  16 1
            19   15  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27   23  24 1
            28   23  25 2
            29   23  26 2
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   24  31 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  39 1 #Up
            43   34  40 1 #Up
            44   35  41 1 #Up
            45   36  42 1 #Down
            46   37  43 2
            47   32  44 2
///
ENTRY       D04965                      Drug
NAME        Perphenazine hydrochloride;
            Perphenazine dihydrochloride;
            PZC intramuscular injection (TN)
FORMULA     C21H26ClN3OS. 2HCl
EXACT_MASS  475.1019
MOL_WEIGHT  476.8905
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 1172
            ATC code: N05AB03
            Chemical structure group: DG00875
            Product (DG00875): D00503<JP/US> D02037<JP> D04038<JP> D04965<JP>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 2015-28-3
            PubChem: 47206701
            LigandBox: D04965
            NIKKAJI: J220.090B
ATOM        29
            1   C8x C    14.1146  -15.4316
            2   C8x C    14.1146  -16.8355
            3   C8x C    15.3304  -17.5374
            4   C8y C    16.5462  -16.8355
            5   C8y C    16.5462  -15.4316
            6   C8x C    15.3304  -14.7297
            7   S2x S    17.7620  -17.5374
            8   C8y C    18.9778  -16.8355
            9   C8y C    18.9778  -15.4316
            10  N4y N    17.7620  -14.7297
            11  C8x C    20.1936  -17.5374
            12  C8x C    21.4094  -16.8355
            13  C8y C    21.4094  -15.4316
            14  C8x C    20.1936  -14.7297
            15  C1b C    17.7620  -13.3258
            16  C1b C    18.9799  -12.6227
            17  C1b C    20.1797  -13.3156
            18  N1y N    21.3698  -12.6285
            19  C1x C    22.5646  -13.3186
            20  C1x C    23.7804  -12.6167
            21  N1y N    23.7806  -11.2129
            22  C1x C    22.5858  -10.5229
            23  C1x C    21.3700  -11.2246
            24  C1b C    25.0088  -10.5038
            25  C1b C    26.2201  -11.2031
            26  O1a O    27.4046  -10.5193
            27  X   Cl   22.6293  -14.7274
            28  X   Cl   26.8100  -14.8400
            29  X   Cl   26.8100  -14.8400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
BRACKET     1    25.3400  -16.0300   25.3400  -13.7200
            1    27.7900  -13.7200   27.7900  -16.0300
            1  2
  ORIGINAL  1   28
  REPEAT    1   29
///
ENTRY       D04966                      Drug
NAME        Metformin (USAN/INN)
FORMULA     C4H11N5
EXACT_MASS  129.1014
MOL_WEIGHT  129.1636
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
REMARK      Same as: C07151
            ATC code: A10BA02
            Chemical structure group: DG00113
            Product (DG00113): D00944<JP/US>
            Product (mixture): D09744<JP/US> D10586<US> D10587<US> D10752<US> D11067<US>
EFFICACY    Antidiabetic, Hypoglycemic, AMP kinase activator
COMMENT     Biguanide
TARGET      AMPK (PRKAA) [HSA:5562 5563] [KO:K07198]
INTERACTION  
DBLINKS     CAS: 657-24-9
            PubChem: 47206702
            ChEBI: 6801
            PDB-CCD: MF8
            LigandBox: D04966
            NIKKAJI: J9.463C
ATOM        9
            1   C2c C    26.2960  -19.4016
            2   N1b N    25.0898  -18.7081
            3   N1c N    27.5139  -18.7081
            4   N2a N    26.2960  -20.8058
            5   C2c C    23.8721  -19.4016
            6   C1a C    28.7260  -19.4016
            7   C1a C    27.5139  -17.3038
            8   N1a N    22.6600  -18.7081
            9   N2a N    23.8721  -20.8058
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
///
ENTRY       D04967            Mixture   Drug
NAME        Carbazochrome, phytonadione and ascorbic acid;
            Ophthalm K (TN)
COMPONENT   Carbazochrome [DR:D01864], Phytonadione [DR:D00148], Ascorbic acid [DR:D00018]
REMARK      Therapeutic category: 3329
            Product: D04967<JP>
EFFICACY    Hemostatic
INTERACTION  
DBLINKS     PubChem: 17398238
///
ENTRY       D04968            Crude     Drug
NAME        Yellow beewax (JP18);
            Wax, Yellow (NF);
            Yellow wax (TN)
SOURCE      Apis indica, Apis mellifera [TAX:7460], Apis [TAX:7459]
REMARK      Therapeutic category: 3329 7121
            Product: D04968<JP>
            Product (mixture): D05287<JP> D08740<JP>
EFFICACY    Hemostatic, Pharmaceutic aid (stiffening)
COMMENT     In case of crude: Apidae Apis honeycomb wax (refined)
DBLINKS     CAS: 8012-89-3
            PubChem: 17398239
            NIKKAJI: J269.255D
///
ENTRY       D04969            Crude     Drug
NAME        White beeswax (JP18);
            Wax, white (NF);
            White wax (TN)
SOURCE      Apis indica, Apis mellifera [TAX:7460], Apis [TAX:7459]
REMARK      Therapeutic category: 7121
            Product: D04969<JP>
            Product (mixture): D05239<JP> D05332<JP> D05354<JP>
EFFICACY    Pharmaceutic aid (ointment base, stiffening)
COMMENT     Component of Absorptive ointment [DR:D05354], Hydrophilic petrolatum [DR:D05332]
            In case of crude: Apidae Apis honeycomb wax (refined)
DBLINKS     CAS: 8012-89-3
            PubChem: 17398240
            NIKKAJI: J269.255D
///
ENTRY       D04970                      Drug
NAME        Methacholine chloride (JAN/USP/INN);
            Provocholine (TN)
FORMULA     C8H18NO2. Cl
EXACT_MASS  195.1026
MOL_WEIGHT  195.687
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
REMARK      Therapeutic category: 7290
            ATC code: V04CX03
            Chemical structure group: DG01290
            Product (DG01290): D04970<JP/US>
EFFICACY    Bronchoconstrictor, Diagnostic, Muscarinic acetylcholine receptor agonist
COMMENT     Diagnosis of bronchial airway hyperreactivity
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 62-51-1
            PubChem: 47206703
            ChEBI: 50142
            LigandBox: D04970
            NIKKAJI: J98.376D
ATOM        12
            1   N1d N    20.0900  -17.0100 #+
            2   C1b C    21.2100  -17.6400
            3   C1a C    19.3200  -15.5400
            4   C1a C    18.6200  -17.0100
            5   C1a C    19.3200  -18.4100
            6   C1c C    22.3300  -17.0100
            7   O7a O    23.5200  -17.6400
            8   C7a C    24.6400  -17.0100
            9   C1a C    25.7600  -17.6400
            10  O6a O    24.6400  -15.6800
            11  C1a C    22.3122  -15.6101
            12  X   Cl   29.1900  -17.2900 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
///
ENTRY       D04971                      Drug
NAME        Methacrylic acid copolymer (NF);
            Kollicoat MAE (TN)
EFFICACY    Pharmaceutic aid (tablet coating)
DBLINKS     PubChem: 47206704
///
ENTRY       D04972                      Drug
NAME        Methacycline (USAN);
            Metacycline (INN)
FORMULA     C22H22N2O8
EXACT_MASS  442.1376
MOL_WEIGHT  442.4187
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C07654
            ATC code: J01AA05
            Chemical structure group: DG00514
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 914-00-1
            PubChem: 47206705
            ChEBI: 6805
            LigandBox: D04972
            NIKKAJI: J7.166H
ATOM        32
            1   C8x C    11.1300   -9.3800
            2   C8x C    11.1300  -10.7800
            3   C8y C    12.3424  -11.4800
            4   C8y C    13.5549  -10.7800
            5   C8y C    13.5549   -9.3800
            6   C8x C    12.3424   -8.6800
            7   C5x C    14.7673  -11.4800
            8   C2y C    15.9797  -10.7800
            9   C1y C    15.9797   -9.3800
            10  C2y C    14.7673   -8.6800
            11  C2y C    17.1922  -11.4800
            12  C1z C    18.4046  -10.7800
            13  C1y C    18.4046   -9.3800
            14  C1y C    17.1922   -8.6800
            15  C5x C    19.6170  -11.4800
            16  C2y C    20.8295  -10.7800
            17  C2y C    20.8295   -9.3800
            18  C1y C    19.6170   -8.6800
            19  C2a C    14.7673   -7.2800
            20  O5x O    14.7673  -12.8800
            21  O5x O    19.6170  -12.8799
            22  O1a O    12.3424  -12.8798
            23  O1a O    17.1922  -12.8797
            24  C5a C    22.0646  -11.4934
            25  N1a N    23.2719  -10.7966
            26  O5a O    22.0642  -12.8799
            27  O1a O    22.0646   -8.6666
            28  O1a O    17.1922   -7.0703
            29  N1c N    19.6170   -6.5100
            30  O1a O    18.4046  -12.1800
            31  C1a C    20.8166   -5.8173
            32  C1a C    18.3919   -5.8026
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22   10  19 2
            23    7  20 2
            24   15  21 2
            25    3  22 1
            26   11  23 1
            27   16  24 1
            28   24  25 1
            29   24  26 2
            30   17  27 1
            31   14  28 1 #Down
            32   18  29 1 #Down
            33   12  30 1 #Down
            34   29  31 1
            35   29  32 1
///
ENTRY       D04973                      Drug
NAME        Methadyl acetate (USAN);
            Acetylmethadol (INN)
FORMULA     C23H31NO2
EXACT_MASS  353.2355
MOL_WEIGHT  353.4977
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 509-74-0
            PubChem: 47206706
            LigandBox: D04973
            NIKKAJI: J6.254E
ATOM        26
            1   C8x C    12.5834  -17.3153
            2   C8x C    12.5834  -18.6797
            3   C8x C    13.7651  -19.3619
            4   C8x C    14.9468  -18.6797
            5   C8y C    14.9468  -17.3153
            6   C8x C    13.7651  -16.6331
            7   C8x C    17.3100  -18.6797
            8   C8y C    17.3100  -17.3153
            9   C1d C    16.1284  -16.6331
            10  C8x C    18.4917  -19.3619
            11  C8x C    19.6733  -18.6797
            12  C8x C    19.6733  -17.3153
            13  C8x C    18.4917  -16.6331
            14  C1b C    16.1284  -15.2686
            15  C1c C    17.3120  -14.5852
            16  C1c C    14.1281  -15.5415
            17  C1a C    18.4781  -15.2587
            18  N1c N    17.3120  -13.2222
            19  C1a C    18.4777  -12.5490
            20  C1a C    16.1144  -12.5306
            21  O7a O    14.1281  -14.1771
            22  C1b C    12.9686  -16.2197
            23  C1a C    11.8032  -15.5554
            24  C7a C    12.9388  -13.4908
            25  C1a C    11.7268  -14.1910
            26  O6a O    12.9386  -12.1100
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   15  18 1
            20   18  19 1
            21   18  20 1
            22   16  21 1
            23   16  22 1
            24   22  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D04975                      Drug
NAME        Methallibure (USAN/INN)
FORMULA     C7H14N4S2
EXACT_MASS  218.066
MOL_WEIGHT  218.3429
EFFICACY    Estrus suppressant (veterinary)
COMMENT     Anterior pituitary activator (for swine)
DBLINKS     CAS: 926-93-2
            PubChem: 47206708
            LigandBox: D04975
            NIKKAJI: J9.471D
ATOM        13
            1   C1a C    13.5100  -14.6300
            2   N1b N    14.7224  -13.9300
            3   C2c C    15.9349  -14.6300
            4   N1b N    17.1473  -13.9300
            5   N1b N    18.3597  -14.6300
            6   C2c C    19.5722  -13.9300
            7   N1b N    20.7846  -14.6300
            8   C1c C    21.9970  -13.9300
            9   C2b C    23.2095  -14.6300
            10  S0  S    15.9349  -16.0298
            11  S0  S    19.5722  -12.5303
            12  C1a C    21.9970  -12.5301
            13  C2a C    24.4446  -13.9166
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     3  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 2
///
ENTRY       D04976                      Drug
NAME        Methalthiazide (USAN)
FORMULA     C12H16ClN3O4S3
EXACT_MASS  396.9991
MOL_WEIGHT  397.9211
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
EFFICACY    Antihypertensive, Diuretic
COMMENT     Thiazides
INTERACTION  
DBLINKS     CAS: 5611-64-3
            PubChem: 47206709
            LigandBox: D04976
            NIKKAJI: J8.027F
ATOM        23
            1   C8y C    26.3200  -16.1000
            2   C8y C    26.3200  -17.5000
            3   C8x C    25.1300  -18.2000
            4   C8y C    23.8700  -17.5000
            5   C8y C    23.8700  -16.1000
            6   C8x C    25.1300  -15.4000
            7   N1x N    22.6800  -18.2000
            8   C1y C    21.4900  -17.5000
            9   N1y N    21.4900  -16.1000
            10  S2x S    22.6800  -15.4000
            11  S4a S    27.5800  -15.4000
            12  X   Cl   27.5800  -18.2000
            13  C1a C    20.2300  -15.4000
            14  C1b C    20.2300  -18.2000
            15  N1a N    28.7700  -14.7000
            16  O3c O    26.8100  -14.2100
            17  O3c O    28.2800  -16.5900
            18  O3c O    21.7000  -14.4200
            19  O3c O    23.6600  -14.4200
            20  S2a S    19.0400  -17.5000
            21  C1b C    17.8500  -18.2000
            22  C2b C    16.6600  -17.5000
            23  C2a C    15.4700  -18.2000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14    9  13 1
            15    8  14 1
            16   11  15 1
            17   11  16 2
            18   11  17 2
            19   10  18 2
            20   10  19 2
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
///
ENTRY       D04977                      Drug
NAME        Parnaparin sodium (JP18);
            Lowhepa (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Therapeutic category: 3334
            ATC code: B01AB07
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
COMMENT     Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 17398241
            NIKKAJI: J209.198D
///
ENTRY       D04978            Mixture   Drug
NAME        Sodium citrate hydrate, citric acid hydrate and glucose;
            Acid -Citrate -Dextrose solution;
            ACD-A solution;
            ACD-A (TN)
COMPONENT   Sodium citrate hydrate [DR:D01781], Citric acid hydrate [DR:D01222], Glucose [DR:D00009]
REMARK      Therapeutic category: 3339
            Product: D04978<JP>
            Product (mixture): D08744<JP>
EFFICACY    Blood preservation
DBLINKS     PubChem: 17398242
///
ENTRY       D04979                      Drug
NAME        Methdilazine (INN);
            Tacaryl (TN)
FORMULA     C18H20N2S
EXACT_MASS  296.1347
MOL_WEIGHT  296.4298
REMARK      Same as: C07175
            ATC code: R06AD04
            Chemical structure group: DG01103
EFFICACY    Antipruritic
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 1982-37-2
            PubChem: 47206710
            ChEBI: 6823
            LigandBox: D04979
            NIKKAJI: J7.838G
ATOM        21
            1   C8x C    27.8907  -19.7061
            2   C8x C    27.8907  -18.3036
            3   C8x C    29.0828  -17.6023
            4   C8y C    30.3451  -18.3036
            5   C8y C    30.3451  -19.7061
            6   C8x C    29.0828  -20.4074
            7   N4y N    31.5373  -17.6023
            8   C8y C    32.7295  -18.3036
            9   C8y C    32.7295  -19.7061
            10  S2x S    31.5373  -20.4074
            11  C8x C    33.9918  -17.6023
            12  C8x C    35.1839  -18.3036
            13  C8x C    35.1839  -19.7061
            14  C8x C    33.9918  -20.4074
            15  C1b C    31.5373  -16.1998
            16  C1y C    32.7519  -15.4985
            17  C1x C    34.0647  -15.9394
            18  N1y N    34.8882  -14.8296
            19  C1x C    34.0872  -13.7034
            20  C1x C    32.7687  -14.1172
            21  C1a C    36.3217  -14.8448
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   18  21 1
///
ENTRY       D04980                      Drug
NAME        Methdilazine hydrochloride (USP);
            Tacaryl hydrochloride (TN)
FORMULA     C18H20N2S. HCl
EXACT_MASS  332.1114
MOL_WEIGHT  332.8907
REMARK      ATC code: R06AD04
            Chemical structure group: DG01103
EFFICACY    Antipruritic
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 1229-35-2
            PubChem: 47206711
            LigandBox: D04980
            NIKKAJI: J349.696A
ATOM        22
            1   C8x C    26.9809  -19.7063
            2   C8x C    26.9809  -18.3038
            3   C8x C    28.1730  -17.6025
            4   C8y C    29.4354  -18.3038
            5   C8y C    29.4354  -19.7063
            6   C8x C    28.1730  -20.4076
            7   N4y N    30.6276  -17.6025
            8   C8y C    31.8198  -18.3038
            9   C8y C    31.8198  -19.7063
            10  S2x S    30.6276  -20.4076
            11  C8x C    33.0821  -17.6025
            12  C8x C    34.2742  -18.3038
            13  C8x C    34.2742  -19.7063
            14  C8x C    33.0821  -20.4076
            15  C1b C    30.6276  -16.2000
            16  C1y C    31.8422  -15.4987
            17  C1x C    33.1655  -15.9091
            18  N1y N    33.9630  -14.7804
            19  C1x C    33.1360  -13.6732
            20  C1x C    31.8275  -14.1175
            21  C1a C    35.3966  -14.7622
            22  X   Cl   37.1703  -18.9702
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   18  21 1
///
ENTRY       D04981            Mixture   Drug
NAME        Tromethamol, sodium chloride and potassium chloride;
            Tham Set (TN)
COMPONENT   Tromethamol [DR:D00396], Sodium chloride [DR:D02056], Potassium chloride [DR:D02060]
REMARK      Therapeutic category: 3399
            Product: D04981<JP>
EFFICACY    Anti-acidosis
COMMENT     Water for injection (for dilution) and Glacial acetic acid (for correction liquid)
DBLINKS     PubChem: 17398243
///
ENTRY       D04982                      Drug
NAME        Methetoin (USAN/INN)
FORMULA     C12H14N2O2
EXACT_MASS  218.1055
MOL_WEIGHT  218.2518
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
EFFICACY    Anticonvulsant
COMMENT     Hydantoin derivative
INTERACTION  
DBLINKS     CAS: 5696-06-0
            PubChem: 47206712
            LigandBox: D04982
            NIKKAJI: J8.050K
ATOM        16
            1   C1z C    20.4400  -18.5500
            2   C5x C    19.0400  -18.5500
            3   N1y N    20.9300  -17.2200
            4   N1x N    18.6900  -17.2200
            5   O5x O    18.2000  -19.6700
            6   C5x C    19.8100  -16.3800
            7   O5x O    19.8100  -14.9800
            8   C8y C    21.8400  -18.5500
            9   C8x C    22.5400  -19.7400
            10  C8x C    23.9400  -19.7400
            11  C8x C    24.6400  -18.5500
            12  C8x C    23.9400  -17.2900
            13  C8x C    22.5400  -17.2900
            14  C1b C    20.4400  -19.9500
            15  C1a C    19.1800  -20.6500
            16  C1a C    22.2727  -16.8235
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
            7     4   6 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   14  15 1
            17    3  16 1
///
ENTRY       D04983                      Drug
NAME        Racemethionine (USAN);
            DL-Methionine (JAN);
            Padameth (TN)
FORMULA     C5H11NO2S
EXACT_MASS  149.051
MOL_WEIGHT  149.2113
REMARK      Same as: C01733
            ATC code: V03AB26
            Chemical structure group: DG01157
            Product (mixture): D04993<JP>
EFFICACY    Urinary acidifier
COMMENT     Component of Glycyron (TN), Licothion (TN)
DBLINKS     CAS: 59-51-8
            PubChem: 47206713
            ChEBI: 16811
            LigandBox: D04983
            NIKKAJI: J215.361K
ATOM        9
            1   C1c C    26.1872  -20.2617
            2   C6a C    25.0422  -19.5139
            3   C1b C    27.4140  -19.5781
            4   N1a N    26.1580  -21.6694
            5   O6a O    23.8155  -20.1973
            6   O6a O    25.0596  -18.1060
            7   C1b C    28.6235  -20.2966
            8   S2a S    29.8503  -19.6132
            9   C1a C    31.0479  -20.3316
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       D04984                      Drug
NAME        Methionine C 11;
            Carbon-11 methionine
FORMULA     C5H11NO2S
EXACT_MASS  148.0625
MOL_WEIGHT  149.2113
REMARK      ATC code: V09IX13
EFFICACY    Radioactive agent
DBLINKS     CAS: 58576-49-1
            PubChem: 47206714
            LigandBox: D04984
ATOM        9
            1   C1c C    24.4365  -19.4211
            2   C6a C    23.2915  -18.6733
            3   C1b C    25.6632  -18.7375
            4   N1a N    24.4773  -20.8288
            5   O6a O    22.0648  -19.3567
            6   O6a O    23.3089  -17.2654
            7   C1b C    26.8725  -19.4560
            8   S2a S    28.0993  -18.7726
            9   C1a C    29.2969  -19.4910
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       D04985                      Drug
NAME        Methohexital (USP/INN)
FORMULA     C14H18N2O3
EXACT_MASS  262.1317
MOL_WEIGHT  262.3043
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02025  Barbiturate anesthetics
REMARK      Same as: C07844
            ATC code: N01AF01 N05CA15
            Chemical structure group: DG00789
            Product (DG00789): D00712<US>
EFFICACY    Anesthetic, Sedative-hypnotic
COMMENT     Barbituric acid derivative
TARGET      GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 151-83-7
            PubChem: 47206715
            ChEBI: 102216
            LigandBox: D04985
            NIKKAJI: J10.986J
ATOM        19
            1   C1z C    21.1374  -16.1390
            2   C5x C    21.1374  -17.5446
            3   C5x C    19.9241  -15.4389
            4   C1c C    22.5257  -16.1390
            5   C1b C    21.1316  -14.7449
            6   N1y N    19.9241  -18.2447
            7   O5x O    22.3449  -18.2447
            8   N1x N    18.7050  -16.1390
            9   O5x O    19.9825  -14.0332
            10  C3b C    23.2257  -14.9315
            11  C1a C    23.5233  -17.1306
            12  C2b C    22.3449  -14.0390
            13  C5x C    18.7050  -17.5446
            14  C1a C    19.9825  -19.6446
            15  C2a C    22.3449  -12.6449
            16  O5x O    17.4859  -18.2330
            17  C3b C    23.8204  -13.6360
            18  C1b C    24.2793  -12.3346
            19  C1a C    25.6685  -12.0754
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14   12  15 2
            15   13  16 2
            16    8  13 1
            17   10  17 3
            18   17  18 1
            19   18  19 1
///
ENTRY       D04986                      Drug
NAME        Methopholine (USAN)
FORMULA     C20H24ClNO2
EXACT_MASS  345.1496
MOL_WEIGHT  345.8631
EFFICACY    Analgesic
DBLINKS     CAS: 2154-02-1
            PubChem: 47206716
            LigandBox: D04986
            NIKKAJI: J7.338E
ATOM        24
            1   C8y C     9.3100  -17.5000
            2   C8y C     9.3100  -18.9000
            3   C8x C    10.5224  -19.6000
            4   C8y C    11.7349  -18.9000
            5   C8y C    11.7349  -17.5000
            6   C8x C    10.5224  -16.8000
            7   C1x C    12.9473  -19.6000
            8   C1x C    14.1597  -18.9000
            9   N1y N    14.1597  -17.5000
            10  C1y C    12.9473  -16.8000
            11  O2a O     8.0976  -16.8000
            12  C1a C     6.8851  -17.5000
            13  C1a C     6.8851  -18.9000
            14  O2a O     8.0976  -19.6000
            15  C1a C    15.3573  -16.8085
            16  C1b C    12.9473  -15.4000
            17  C1b C    14.1618  -14.6988
            18  C8y C    14.1618  -13.3002
            19  C8x C    15.3579  -12.6095
            20  C8x C    15.3578  -11.2095
            21  C8y C    14.1453  -10.5096
            22  C8x C    12.9492  -11.2003
            23  C8x C    12.9493  -12.6003
            24  X   Cl   14.1452   -9.1000
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16    9  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
///
ENTRY       D04987                      Drug
NAME        Monoammonium glycyrrhizinate (JAN);
            Ammonium glycyrrhizate (NF);
            Glycyron No.1 (TN)
FORMULA     C42H62O16. NH3
EXACT_MASS  839.4303
MOL_WEIGHT  839.9626
REMARK      Same as: C18610
            Chemical structure group: DG03217
            Product (DG03217): D02264<JP>
            Product (mixture): D04990<JP> D04993<JP>
EFFICACY    Anti-inflammatory
COMMENT     Component of Glycyron (TN), Stronger neo minophagen C (TN)
TARGET      HSD11B1 [HSA:3290] [KO:K15680]
INTERACTION  
DBLINKS     CAS: 53956-04-0
            PubChem: 47206717
            ChEBI: 81864
            LigandBox: D04987
            NIKKAJI: J281.050F
ATOM        59
            1   C1y C    26.3200  -16.5900
            2   C1z C    27.4400  -17.2200
            3   C1z C    25.2000  -17.1500
            4   C5x C    26.3200  -15.2600
            5   C1z C    28.5600  -16.5200
            6   C1x C    27.4400  -18.5500
            7   C1a C    28.6300  -17.9200
            8   C1y C    25.2000  -18.5500
            9   C1x C    24.0100  -16.5900
            10  C2x C    27.4400  -14.6300
            11  O5x O    25.1300  -14.6300
            12  C2y C    28.5600  -15.2600
            13  C1x C    29.6800  -17.2200
            14  C1a C    29.4700  -15.5400
            15  C1x C    26.3200  -19.1800
            16  C1z C    24.0800  -19.2500
            17  C1x C    22.8900  -17.2900
            18  C1y C    29.6800  -14.6300
            19  C1x C    30.8000  -16.7300
            20  C1y C    22.8900  -18.5500
            21  C1z C    30.8000  -15.2600
            22  C1x C    29.6800  -13.3000
            23  O2a O    20.5800  -20.0900
            24  C1x C    31.9200  -14.5600
            25  C1a C    31.9900  -15.9600
            26  C1z C    30.8000  -12.6000
            27  C1y C    22.8200  -22.8900
            28  C1x C    31.9200  -13.3000
            29  C6a C    31.9900  -11.9700
            30  C1a C    29.8200  -11.6900
            31  C1y C    22.8200  -24.2200
            32  O2x O    24.0100  -22.1900
            33  O6a O    33.1800  -12.6000
            34  O6a O    31.9200  -10.8500
            35  O2a O    21.7000  -24.9200
            36  C1y C    24.0100  -24.9200
            37  C1y C    25.2000  -22.8900
            38  C1y C    20.5100  -25.6200
            39  C1y C    25.2000  -24.2200
            40  O1a O    24.0100  -26.2500
            41  C6a C    26.3900  -22.1900
            42  O2x O    19.3200  -24.9200
            43  C1y C    20.5100  -26.9500
            44  O1a O    26.3900  -24.9200
            45  O6a O    26.3900  -20.8600
            46  C1y C    18.1300  -25.6200
            47  C1y C    19.3200  -27.6500
            48  O1a O    21.7000  -27.6500
            49  C1y C    18.1300  -26.9500
            50  C6a C    16.9400  -24.9200
            51  O1a O    19.3200  -28.9800
            52  O1a O    16.9400  -27.6500
            53  O6a O    17.0100  -23.5900
            54  C1a C    25.2000  -15.6100
            55  C1a C    23.2302  -20.3626
            56  C1a C    24.3943  -20.6143
            57  O6a O    27.6053  -22.8851
            58  O6a O    15.7069  -25.5829
            59  N0  N    37.8700  -20.6500
BOND        64
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     4  11 2
            10    5  12 1
            11    5  13 1
            12    5  14 1 #Down
            13    6  15 1
            14    8  16 1
            15    9  17 1
            16   12  18 1
            17   13  19 1
            18   16  20 1
            19   18  21 1
            20   18  22 1
            21   20  23 1 #Up
            22   21  24 1
            23   21  25 1 #Up
            24   22  26 1
            25   27  23 1 #Up
            26   24  28 1
            27   26  29 1 #Up
            28   26  30 1 #Down
            29   27  31 1
            30   27  32 1
            31   29  33 1
            32   29  34 2
            33   31  35 1 #Up
            34   31  36 1
            35   32  37 1
            36   38  35 1 #Up
            37   36  39 1
            38   36  40 1 #Down
            39   37  41 1 #Down
            40   38  42 1
            41   38  43 1
            42   39  44 1 #Up
            43   41  45 2
            44   42  46 1
            45   43  47 1
            46   43  48 1 #Down
            47   46  49 1
            48   46  50 1 #Up
            49   47  51 1 #Up
            50   49  52 1 #Down
            51   50  53 2
            52    8  15 1
            53   10  12 2
            54   17  20 1
            55   19  21 1
            56   26  28 1
            57   37  39 1
            58   47  49 1
            59    3  54 1 #Up
            60    1   2 1
            61   16  55 1 #Up
            62   16  56 1 #Down
            63   41  57 1
            64   50  58 1
///
ENTRY       D04988                      Drug
NAME        Methyl aminolevulinate hydrochloride (USAN);
            Metvixia (TN)
FORMULA     C6H11NO3. HCl
EXACT_MASS  181.0506
MOL_WEIGHT  181.6174
REMARK      ATC code: L01XD03
            Chemical structure group: DG00707
EFFICACY    Antineoplastic, Photosensitizer
COMMENT     used in photodynamic therapy
INTERACTION  
DBLINKS     CAS: 79416-27-6
            PubChem: 47206718
            ChEBI: 60641
            LigandBox: D04988
            NIKKAJI: J321.581D
ATOM        11
            1   C1a C    10.7100  -12.9500
            2   O7a O    11.9224  -12.2500
            3   C7a C    13.1349  -12.9500
            4   C1b C    14.3473  -12.2500
            5   C1b C    15.5597  -12.9500
            6   C5a C    16.7722  -12.2500
            7   C1b C    17.9846  -12.9500
            8   N1a N    19.1970  -12.2500
            9   O6a O    13.1349  -14.3498
            10  O5a O    16.7722  -10.8503
            11  X   Cl   22.8200  -13.8600
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 2
            9     6  10 2
///
ENTRY       D04989                      Drug
NAME        Methyl isobutyl ketone (NF)
FORMULA     C6H12O
EXACT_MASS  100.0888
MOL_WEIGHT  100.1589
REMARK      Same as: C19263
EFFICACY    Pharmaceutic aid (alcohol denaturant)
DBLINKS     CAS: 108-10-1
            PubChem: 47206719
            ChEBI: 82344
            LigandBox: D04989
            NIKKAJI: J2.861D
ATOM        7
            1   C1a C    13.6500  -14.6300
            2   C1c C    14.8624  -13.9300
            3   C1b C    16.0749  -14.6300
            4   C5a C    17.2873  -13.9300
            5   C1a C    18.4997  -14.6300
            6   O5a O    17.2873  -12.5300
            7   C1a C    14.8624  -12.5302
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     2   7 1
///
ENTRY       D04990            Mixture   Drug
NAME        Monoammonium glycyrrhizinate, glycine and L-cysteine hydrochloride;
            Stronger neo minophagen C (TN)
COMPONENT   Monoammonium glycyrrhizinate [DR:D04987], Glycine [DR:D00011], (L-Cysteine hydrochloride hydrate [DR:D02326] | L-Cysteine [DR:D00026])
REMARK      Therapeutic category: 3919 4490
            Product: D04990<JP>
EFFICACY    Antiallergic, Liver function improving agent
INTERACTION  
DBLINKS     PubChem: 47206720
///
ENTRY       D04991                      Drug
NAME        Methyl nicotinate (USAN);
            Heat spray (TN)
FORMULA     C7H7NO2
EXACT_MASS  137.0477
MOL_WEIGHT  137.136
REMARK      ATC code: C04AC01 C10AD02
            Chemical structure group: DG00282
            Product (DG00282): D00049<US>
EFFICACY    Vasodilator
COMMENT     Nicotinic acid derivative
INTERACTION  
DBLINKS     CAS: 93-60-7
            PubChem: 47206721
            LigandBox: D04991
            NIKKAJI: J39.098D
ATOM        10
            1   C8x C    19.0765  -16.1458
            2   C8x C    19.0765  -17.5490
            3   N5x N    20.2917  -18.2507
            4   C8x C    21.5070  -17.5490
            5   C8y C    21.5070  -16.1458
            6   C8x C    20.2917  -15.4441
            7   C7a C    22.7410  -15.4331
            8   O7a O    23.9490  -16.1304
            9   C1a C    25.1340  -15.4460
            10  O6a O    22.7407  -14.0410
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
///
ENTRY       D04992                      Drug
NAME        Methyl palmoxirate (USAN)
FORMULA     C18H34O3
EXACT_MASS  298.2508
MOL_WEIGHT  298.4608
REMARK      Chemical structure group: DG02895
EFFICACY    Antidiabetic
DBLINKS     CAS: 69207-52-9
            PubChem: 47206722
            LigandBox: D04992
            NIKKAJI: J134.096D
ATOM        21
            1   C1x C    25.6049  -20.0975
            2   O2x O    27.0199  -20.0975
            3   C1z C    26.3087  -18.8808
            4   C1b C    27.5114  -18.1491
            5   C7a C    25.0928  -18.1848
            6   O7a O    23.8650  -18.8998
            7   C1a C    22.6605  -18.2100
            8   O6a O    25.0875  -16.7951
            9   C1b C    28.7265  -18.8227
            10  C1b C    29.9104  -18.1113
            11  C1b C    31.1270  -18.7857
            12  C1b C    32.3554  -18.0480
            13  C1b C    33.5729  -18.7233
            14  C1b C    34.8079  -17.9822
            15  C1b C    36.0214  -18.6560
            16  C1b C    37.2273  -17.9324
            17  C1b C    38.4557  -18.6143
            18  C1b C    39.6347  -17.9067
            19  C1b C    40.8531  -18.5830
            20  C1b C    42.0880  -17.8424
            21  C1a C    43.3012  -18.5164
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     5   8 2
            8     3   4 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
///
ENTRY       D04993            Mixture   Drug
NAME        Monoammonium glycyrrhizinate, glycine and DL-methionine;
            Glycyron (TN)
COMPONENT   Monoammonium glycyrrhizinate [DR:D04987], Glycine [DR:D00011], DL-Methionine [DR:D04983]
REMARK      Therapeutic category: 3919 4490
            Product: D04993<JP>
EFFICACY    Antiallergic, Liver function improving agent
INTERACTION  
DBLINKS     PubChem: 47206723
///
ENTRY       D04994                      Drug
NAME        Liver hydrolysate;
            Leviden (TN)
REMARK      Therapeutic category: 3919
            Product: D04994<JP>
EFFICACY    Liver function improving agent
DBLINKS     PubChem: 17398244
///
ENTRY       D04995                      Drug
NAME        Methylbenzethonium chloride (USP);
            Delavan (TN)
FORMULA     C28H44NO2. Cl. H2O
EXACT_MASS  479.3166
MOL_WEIGHT  480.1227
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 1320-44-1
            PubChem: 47206724
            NIKKAJI: J334.226C
///
ENTRY       D04996                      Drug
NAME        Methylcellulose (JP18/USP/INN);
            Cologel (TN)
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AC06
EFFICACY    Pharmaceutic aid (suspending)
INTERACTION  
DBLINKS     CAS: 9004-67-5
            PubChem: 47206725
            ChEBI: 53448
            NIKKAJI: J3.114C
///
ENTRY       D04997                      Drug
NAME        Methyldopate hydrochloride (USP);
            Aldomet (TN)
FORMULA     C12H17NO4. HCl
EXACT_MASS  275.0924
MOL_WEIGHT  275.7286
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
TARGET      DDC [HSA:1644] [KO:K01593]
DBLINKS     CAS: 2508-79-4
            PubChem: 47206726
            LigandBox: D04997
            NIKKAJI: J244.645F
ATOM        18
            1   C8y C    19.6700  -15.8900
            2   C8y C    19.6700  -17.2200
            3   C8x C    20.7900  -17.9200
            4   C8x C    22.0500  -17.2200
            5   C8y C    22.0500  -15.8900
            6   C8x C    20.7900  -15.1900
            7   O1a O    18.4100  -15.1900
            8   O1a O    18.4100  -17.9200
            9   C1b C    23.2400  -15.1900
            10  C1d C    24.5000  -15.8900
            11  C7a C    25.6900  -15.1900
            12  O7a O    26.8800  -15.8900
            13  O6a O    25.6900  -13.7900
            14  C1b C    28.0700  -15.1900
            15  C1a C    29.2600  -15.8900
            16  C1a C    23.8700  -17.2900
            17  N1a N    25.4100  -17.3600
            18  X   Cl   32.9000  -16.5200
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   10  16 1 #Down
            17   10  17 1 #Up
///
ENTRY       D04999                      Drug
NAME        Methylphenidate (USAN/INN);
            Daytrana (TN)
FORMULA     C14H19NO2
EXACT_MASS  233.1416
MOL_WEIGHT  233.3062
REMARK      Same as: C07196
            ATC code: N06BA04
            Chemical structure group: DG00969
            Product (DG00969): D04999<US> D01296<JP/US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
COMMENT     piperidine derivative
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 113-45-1
            PubChem: 47206727
            ChEBI: 6887
            LigandBox: D04999
            NIKKAJI: J5.133K
ATOM        17
            1   C1c C    24.3131  -18.3693
            2   C8y C    24.3014  -19.7673
            3   C1y C    23.1133  -17.6530
            4   C7a C    25.5364  -17.6763
            5   C8x C    23.0840  -20.4546
            6   C8x C    25.5072  -20.4779
            7   C1x C    21.8959  -18.3403
            8   N1x N    23.1307  -16.2550
            9   O7a O    25.5538  -16.2783
            10  O6a O    26.7421  -18.3926
            11  C8x C    23.0724  -21.8583
            12  C8x C    25.4898  -21.8759
            13  C1x C    20.6902  -17.6296
            14  C1x C    21.9249  -15.5385
            15  C1a C    26.7712  -15.5910
            16  C8x C    24.2665  -22.5689
            17  C1x C    20.7018  -16.2258
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 2
            16   13  17 1
            17   12  16 1
            18   14  17 1
///
ENTRY       D05000                      Drug
NAME        Methylprednisolone hemisuccinate (USP);
            Methylprednisolone succinate (JP18)
FORMULA     C26H34O8
EXACT_MASS  474.2254
MOL_WEIGHT  474.5434
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: D07AA01 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 2921-57-5
            PubChem: 47206728
            LigandBox: D05000
            NIKKAJI: J7.938C
ATOM        34
            1   C2x C    26.6700  -18.6900
            2   C5x C    26.6700  -20.0900
            3   C2x C    27.8600  -20.7900
            4   C2y C    29.1200  -20.0900
            5   C1z C    29.1200  -18.6900
            6   C2x C    27.8600  -17.9900
            7   C1y C    30.3100  -20.7900
            8   C1x C    31.5000  -20.0900
            9   C1y C    31.5000  -18.6900
            10  C1y C    30.3100  -17.9900
            11  C1y C    32.7600  -17.9900
            12  C1z C    32.7600  -16.5900
            13  C1x C    31.5000  -15.8900
            14  C1y C    30.3100  -16.5900
            15  C1x C    35.1400  -17.9900
            16  C1x C    35.1400  -16.5900
            17  C1z C    33.9500  -15.8900
            18  O5x O    25.4800  -20.7900
            19  C1a C    29.1200  -17.2900
            20  O1a O    29.1200  -15.8900
            21  C1a C    32.7600  -15.1900
            22  C5a C    33.9500  -14.2100
            23  C1a C    30.3100  -22.1900
            24  O1a O    35.1400  -15.1900
            25  C1b C    35.1400  -13.5100
            26  O5a O    32.7600  -13.5100
            27  O7a O    36.3300  -14.2100
            28  C7a C    37.5200  -13.5100
            29  C1b C    38.7100  -14.2100
            30  O6a O    37.5200  -12.1100
            31  C1b C    39.9281  -13.5199
            32  C6a C    41.1095  -14.2150
            33  O6a O    42.3149  -13.5320
            34  O6a O    41.0981  -15.6100
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
///
ENTRY       D05001                      Drug
NAME        Methylprednisolone sodium phosphate (USAN)
FORMULA     C22H29O8P. 2Na
EXACT_MASS  498.1395
MOL_WEIGHT  498.4142
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: D07AA01 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 5015-36-1
            PubChem: 47206729
            LigandBox: D05001
            NIKKAJI: J12.822H
ATOM        33
            1   C2x C    26.6700  -18.6900
            2   C5x C    26.6700  -20.0900
            3   C2x C    27.8600  -20.7900
            4   C2y C    29.1200  -20.0900
            5   C1z C    29.1200  -18.6900
            6   C2x C    27.8600  -17.9900
            7   C1y C    30.3100  -20.7900
            8   C1x C    31.5000  -20.0900
            9   C1y C    31.5000  -18.6900
            10  C1y C    30.3100  -17.9900
            11  C1y C    32.7600  -17.9900
            12  C1z C    32.7600  -16.5900
            13  C1x C    31.5000  -15.8900
            14  C1y C    30.3100  -16.5900
            15  C1x C    35.1400  -17.9900
            16  C1x C    35.1400  -16.5900
            17  C1z C    33.9500  -15.8900
            18  O5x O    25.4800  -20.7900
            19  C1a C    29.1200  -17.2900
            20  O1a O    29.1200  -15.8900
            21  C1a C    32.7600  -15.1900
            22  C5a C    33.9500  -14.2100
            23  C1a C    30.3100  -22.1900
            24  O1a O    35.1400  -15.1900
            25  C1b C    35.1400  -13.5100
            26  O5a O    32.7600  -13.5100
            27  O2b O    36.3300  -14.2100
            28  P1b P    37.5200  -13.5100
            29  O1c O    38.7324  -12.8100 #-
            30  O1c O    36.8151  -12.3004
            31  O1c O    38.2249  -14.7196 #-
            32  Z   Na   40.1800  -12.8800 #+
            33  Z   Na   39.7600  -14.7700 #+
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   28  31 1
///
ENTRY       D05002                      Drug
NAME        Methylprednisolone suleptanate (USAN/INN)
FORMULA     C33H48NO10S. Na
EXACT_MASS  673.2897
MOL_WEIGHT  673.7897
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: D07AA01 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 90350-40-6
            PubChem: 47206730
            ChEBI: 135864
            LigandBox: D05002
ATOM        46
            1   C2x C    23.5900  -36.8900
            2   C5x C    23.5900  -38.2200
            3   C2x C    24.7800  -38.9200
            4   C2y C    25.9700  -38.2200
            5   C1z C    25.9700  -36.8900
            6   C2x C    24.7800  -36.1900
            7   C1y C    27.0900  -38.9200
            8   C1x C    28.2800  -38.2200
            9   C1y C    28.2800  -36.8900
            10  C1y C    27.0900  -36.1900
            11  C1y C    29.4700  -36.1900
            12  C1z C    29.4700  -34.8600
            13  C1x C    28.2800  -34.1600
            14  C1y C    27.0900  -34.8600
            15  C1x C    31.8500  -36.1900
            16  C1x C    31.8500  -34.8600
            17  C1z C    30.6600  -34.1600
            18  O5x O    22.4000  -38.9200
            19  C1a C    25.9700  -35.4900
            20  O1a O    25.9700  -34.1600
            21  C1a C    29.4700  -33.4600
            22  C5a C    30.6600  -32.4800
            23  C1a C    27.0900  -40.2500
            24  O1a O    31.8500  -33.4600
            25  C1b C    31.8500  -31.7800
            26  O5a O    29.4700  -31.7800
            27  O7a O    32.9700  -32.4800
            28  C7a C    34.0900  -31.7800
            29  C1b C    35.2800  -32.4800
            30  O6a O    34.0900  -30.4500
            31  C1b C    36.4700  -31.7800
            32  C1b C    37.7300  -32.4800
            33  C1b C    38.9200  -31.7800
            34  C1b C    40.1100  -32.4800
            35  C1b C    41.3700  -31.7800
            36  C5a C    42.5600  -32.4800
            37  O5a O    42.5600  -33.8800
            38  N1c N    43.7500  -31.8500
            39  C1b C    44.9400  -32.6200
            40  C1a C    43.7500  -30.4500
            41  C1b C    46.1300  -31.9900
            42  S4a S    47.3200  -32.6900
            43  O1d O    48.5100  -33.3900 #-
            44  O1d O    46.6200  -33.8800
            45  O1d O    48.0200  -31.5000
            46  Z   Na   48.1600  -34.9300 #+
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  30 2
            33   28  29 1
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 2
            41   36  38 1
            42   38  39 1
            43   38  40 1
            44   39  41 1
            45   41  42 1
            46   42  43 1
            47   42  44 2
            48   42  45 2
///
ENTRY       D05003                      Drug
NAME        Methynodiol diacetate (USAN)
FORMULA     C25H34O4
EXACT_MASS  398.2457
MOL_WEIGHT  398.5351
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 23163-51-1
            PubChem: 47206731
            LigandBox: D05003
            NIKKAJI: J11.460J
ATOM        29
            1   C1x C    23.7466  -20.4808
            2   C1y C    23.7466  -21.8518
            3   C2x C    24.9805  -22.5373
            4   C2y C    26.1459  -21.8518
            5   C1y C    26.1459  -20.4808
            6   C1x C    24.9805  -19.7953
            7   C1x C    27.3112  -22.5373
            8   C1x C    28.5452  -21.8518
            9   C1y C    28.5452  -20.4808
            10  C1y C    27.3112  -19.7953
            11  C1y C    29.7105  -19.7953
            12  C1z C    29.7105  -18.4243
            13  C1x C    28.5452  -17.7387
            14  C1y C    27.3112  -18.4243
            15  O7a O    22.5812  -22.5373
            16  C1a C    26.1459  -17.7387
            17  C7a C    21.4159  -21.8518
            18  C1a C    20.2505  -22.5373
            19  O6a O    21.4159  -20.4808
            20  C1a C    29.7105  -17.0532
            21  C1x C    32.1098  -19.7953
            22  C1x C    32.1098  -18.4243
            23  C1z C    30.8759  -17.7387
            24  O7a O    30.8759  -16.3677
            25  C7a C    32.0632  -15.6822
            26  C1a C    33.2339  -16.3583
            27  O6a O    32.0633  -14.3114
            28  C3b C    32.2469  -17.7387
            29  C3a C    33.6179  -17.7387
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    2  15 1 #Up
            17   14  16 1 #Up
            18   15  17 1
            19   17  18 1
            20   17  19 2
            21   12  20 1 #Up
            22   12  11 1
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   23  12 1
            27   23  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   23  28 1 #Down
            32   28  29 3
///
ENTRY       D05004                      Drug
NAME        Metiamide (USAN/INN)
FORMULA     C9H16N4S2
EXACT_MASS  244.0816
MOL_WEIGHT  244.3801
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      Same as: C07449
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 34839-70-8
            PubChem: 17398245
            ChEBI: 6896
            LigandBox: D05004
            NIKKAJI: J19.552I
ATOM        15
            1   C8y C    28.3107  -17.0626
            2   C8y C    26.9898  -17.5319
            3   N5x N    28.2672  -15.6500
            4   C1b C    29.5257  -17.7577
            5   N4x N    26.1319  -16.4278
            6   C8x C    26.9188  -15.2602
            7   S2a S    30.7467  -17.0626
            8   C1b C    31.9619  -17.7577
            9   C1b C    33.1827  -17.0626
            10  N1b N    34.3979  -17.7577
            11  C2c C    35.6188  -17.0626
            12  N1b N    36.8281  -17.7577
            13  S0  S    35.6188  -15.6546
            14  C1a C    38.0431  -17.0626
            15  C1a C    26.6084  -18.8381
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1
            15    2  15 1
///
ENTRY       D05005                      Drug
NAME        Metioprim (USAN/INN)
FORMULA     C14H18N4O2S
EXACT_MASS  306.115
MOL_WEIGHT  306.3833
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
EFFICACY    Antibacterial
COMMENT     Trimethoprim [DR:D00145] derivative
INTERACTION  
DBLINKS     CAS: 68902-57-8
            PubChem: 47206732
            LigandBox: D05005
            NIKKAJI: J360.443H
ATOM        21
            1   C8y C    23.8700  -19.4600
            2   C8y C    23.8700  -18.0600
            3   C8y C    25.0600  -17.3600
            4   C8x C    26.3200  -18.0600
            5   C8y C    26.3200  -19.4600
            6   C8x C    25.0600  -20.1600
            7   O2a O    22.6800  -20.1600
            8   S2a S    22.6800  -17.3600
            9   C1a C    21.4900  -19.4600
            10  O2a O    25.0600  -15.9600
            11  C1b C    27.5100  -20.1600
            12  C8y C    28.7000  -19.4600
            13  C8x C    28.7000  -18.0600
            14  N5x N    29.9600  -17.3600
            15  C8y C    31.1500  -18.0600
            16  N5x N    31.1500  -19.4600
            17  C8y C    29.9600  -20.1600
            18  N1a N    29.9600  -21.5600
            19  N1a N    32.3400  -17.3600
            20  C1a C    26.2724  -15.2600
            21  C1a C    22.6800  -15.9600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     7   9 1
            10    3  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   15  19 1
            21   10  20 1
            22    8  21 1
///
ENTRY       D05006                      Drug
NAME        Metizoline hydrochloride (USAN);
            Ellsyl (TN)
FORMULA     C13H14N2S. HCl
EXACT_MASS  266.0644
MOL_WEIGHT  266.7896
REMARK      ATC code: R01AA10
EFFICACY    Vasoconstrictor
DBLINKS     CAS: 5090-37-9
            PubChem: 47206733
            LigandBox: D05006
            NIKKAJI: J388.837A
ATOM        17
            1   X   Cl   16.5900  -22.2600
            2   C8x C     7.8400  -23.5900
            3   C8x C     7.8400  -22.1900
            4   C8x C     9.0300  -21.4900
            5   C8y C    10.2200  -22.1900
            6   C8y C    10.2200  -23.5900
            7   C8x C     9.0300  -24.2900
            8   C8y C    11.6200  -21.7700
            9   C8y C    12.3900  -22.8900
            10  S2x S    11.6200  -24.0800
            11  C1a C    13.7900  -22.8900
            12  C1b C    11.6200  -20.3700
            13  C2y C    12.8100  -19.6700
            14  N2x N    12.8100  -18.2700
            15  C1x C    14.1400  -17.8500
            16  C1x C    14.9100  -18.9700
            17  N1x N    14.1400  -20.0900
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    9  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
///
ENTRY       D05007                      Drug
NAME        Metkephamid acetate (USAN)
FORMULA     C29H40N6O6S. C2H4O2
EXACT_MASS  660.2941
MOL_WEIGHT  660.7815
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
EFFICACY    Analgesic
TARGET      OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 66960-35-8
            PubChem: 47206734
            LigandBox: D05007
ATOM        46
            1   C8x C    17.7273  -19.0005
            2   C8y C    17.7273  -20.3901
            3   C8x C    18.9308  -21.0850
            4   C8x C    20.1343  -20.3901
            5   C8y C    20.1343  -19.0005
            6   C8x C    18.9308  -18.3056
            7   O1a O    16.5239  -21.0850
            8   C1b C    21.3563  -18.2947
            9   C1c C    22.5526  -18.9853
            10  C5a C    23.7262  -18.3075
            11  N1b N    24.9114  -18.9917
            12  O5a O    23.7262  -16.9162
            13  N1a N    22.5530  -20.3897
            14  C1c C    26.0905  -18.3108
            15  C5a C    27.2728  -18.9934
            16  N1b N    28.4535  -18.3117
            17  O5a O    27.2730  -20.3898
            18  C1a C    26.0906  -16.9162
            19  C1b C    29.6350  -18.9939
            20  C5a C    30.8161  -18.3119
            21  N1b N    31.9974  -18.9940
            22  O5a O    30.8161  -16.9162
            23  C1c C    33.1785  -18.3120
            24  C5a C    34.3598  -18.9940
            25  C1b C    33.1786  -16.0129
            26  N1c N    35.5410  -18.3120
            27  O5a O    34.3599  -20.3899
            28  C1c C    36.7223  -18.9940
            29  C8y C    34.3626  -15.3293
            30  C8x C    35.5396  -16.0088
            31  C8x C    36.7430  -15.3140
            32  C8x C    36.7431  -13.9243
            33  C8x C    35.5662  -13.2448
            34  C8x C    34.3626  -13.9396
            35  C1a C    35.5411  -16.9162
            36  C1b C    37.9034  -18.3120
            37  C1b C    39.0847  -18.9940
            38  S2a S    40.2658  -18.3120
            39  C5a C    36.7224  -20.3899
            40  N1a N    37.9063  -21.0736
            41  O5a O    35.4994  -21.0963
            42  C1a C    41.4471  -18.9940
            43  C6a C    18.7739  -15.4948
            44  C1a C    19.9790  -16.1923
            45  O6a O    17.5748  -16.1923
            46  O6a O    18.7739  -14.1054
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1 #Up
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   14  18 1 #Down
            19   16  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 2
            23   21  23 1
            24   23  24 1
            25   23  25 1 #Up
            26   24  26 1
            27   24  27 2
            28   26  28 1
            29   25  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   29  34 1
            36   26  35 1
            37   28  36 1
            38   36  37 1
            39   37  38 1
            40   28  39 1 #Up
            41   39  40 1
            42   39  41 2
            43   38  42 1
            44   43  44 1
            45   43  45 1
            46   43  46 2
///
ENTRY       D05008                      Drug
NAME        Metoclopramide hydrochloride (USP);
            Metoclopramide monohydrochloride monohydrate;
            Clopra (TN);
            Reglan (TN)
FORMULA     C14H22ClN3O2. HCl. H2O
EXACT_MASS  353.1273
MOL_WEIGHT  354.2726
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: A03FA01
            Chemical structure group: DG00055
            Product (DG00055): D00726<JP> D02213<JP> D05008<US>
EFFICACY    Anti-emetic, Prokinetic, Dopamine D2 receptor antagonist
  DISEASE   Gastroesophageal reflux [DS:H01602]
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 54143-57-6
            PubChem: 47206735
            ChEBI: 6899
            LigandBox: D05008
            NIKKAJI: J1.592.759C
ATOM        22
            1   C8y C    20.4459  -16.5247
            2   C8y C    20.4459  -15.1244
            3   C8x C    19.2556  -17.2249
            4   C5a C    21.7062  -17.2249
            5   C8x C    19.2556  -14.4243
            6   O2a O    21.7062  -14.4243
            7   C8y C    18.0654  -16.5247
            8   N1b N    22.8965  -16.5247
            9   O5a O    21.7062  -18.6252
            10  C8y C    18.0654  -15.1244
            11  C1a C    22.8965  -15.1244
            12  X   Cl   16.8751  -17.2249
            13  C1b C    24.1567  -17.2249
            14  N1a N    16.8751  -14.4243
            15  C1b C    25.3470  -16.5247
            16  N1c N    26.5373  -17.2249
            17  C1b C    27.7976  -16.5247
            18  C1b C    26.5373  -18.6252
            19  C1a C    28.9878  -17.2249
            20  C1a C    27.7976  -19.3254
            21  X   Cl   33.3900  -15.4700
            22  O0  O    33.8100  -17.7800
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2
///
ENTRY       D05009                      Drug
NAME        Metogest (USAN/INN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
EFFICACY    Menstruation disorder agent, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 52279-58-0
            PubChem: 47206736
            LigandBox: D05009
            NIKKAJI: J10.382I
ATOM        22
            1   C1x C    22.8911  -19.3218
            2   C5x C    22.8911  -20.7220
            3   C2x C    24.1036  -21.4220
            4   C2y C    25.3163  -20.7220
            5   C1y C    25.3163  -19.3218
            6   C1x C    24.1036  -18.6217
            7   C1x C    26.5288  -21.4220
            8   C1x C    27.7413  -20.7220
            9   C1y C    27.7413  -19.3218
            10  C1y C    26.5288  -18.6217
            11  C1y C    28.9539  -18.6217
            12  C1z C    28.9539  -17.2216
            13  C1x C    27.7413  -16.5215
            14  C1x C    26.5288  -17.2216
            15  O5x O    21.6786  -21.4220
            16  C1a C    28.9539  -15.8214
            17  C1x C    31.3788  -18.6217
            18  C1z C    31.3788  -17.2216
            19  C1y C    30.1664  -16.5216
            20  O1a O    30.1664  -15.1200
            21  C1a C    32.5777  -16.5293
            22  C1a C    32.5764  -17.9131
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
            24   18  21 1
            25   18  22 1
///
ENTRY       D05010                      Drug
NAME        Metopimazine (USAN/INN)
FORMULA     C22H27N3O3S2
EXACT_MASS  445.1494
MOL_WEIGHT  445.5981
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01762  Antiemetic
REMARK      ATC code: A04AD05
EFFICACY    Anti-emetic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 14008-44-7
            PubChem: 47206737
            LigandBox: D05010
            NIKKAJI: J8.471I
ATOM        30
            1   C8y C    29.0698  -20.3857
            2   N1y N    30.2832  -19.6823
            3   C8y C    29.0698  -21.7751
            4   C8x C    27.8565  -19.6823
            5   C8y C    31.4908  -20.3857
            6   S2x S    30.2832  -22.4842
            7   C8x C    27.8565  -22.4842
            8   C8x C    26.6430  -20.3857
            9   C8y C    31.4908  -21.7751
            10  C8x C    32.6983  -19.6823
            11  C8x C    26.6430  -21.7751
            12  C8x C    32.6983  -22.4842
            13  C8y C    33.9058  -20.3857
            14  C8x C    33.9058  -21.7751
            15  S4a S    35.1229  -19.6861
            16  C1b C    30.2842  -17.7604
            17  C1b C    31.5188  -17.0486
            18  C1a C    36.3357  -18.9859
            19  O3c O    35.8233  -20.9022
            20  O3c O    34.4256  -18.4755
            21  C1b C    32.7299  -17.7488
            22  N1y N    33.9511  -17.0443
            23  C1x C    35.1475  -17.7352
            24  C1x C    36.3600  -17.0353
            25  C1y C    36.3601  -15.6353
            26  C1x C    35.1637  -14.9444
            27  C1x C    33.9512  -15.6443
            28  C5a C    37.5604  -14.9420
            29  N1a N    38.7806  -15.6465
            30  O5a O    37.5596  -13.5103
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18    2  16 1
            19   16  17 1
            20   15  18 1
            21   15  19 2
            22   15  20 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D05011                      Drug
NAME        Metoprolol fumarate (USP);
            Lopressor (TN)
FORMULA     (C15H25NO3)2. C4H4O4
EXACT_MASS  650.3778
MOL_WEIGHT  650.8
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AB02
            Chemical structure group: DG00313
            Product (DG00313): D00601<JP/US> D00635<US>
EFFICACY    Antihypertensive, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 119637-66-0
            PubChem: 47206738
            LigandBox: D05011
ATOM        46
            1   C6a C    31.1975  -34.7892
            2   C2b C    32.4086  -35.4912
            3   O6a O    29.9865  -35.4912
            4   O6a O    31.1975  -33.3911
            5   C2b C    33.6253  -34.7892
            6   C6a C    34.8363  -35.4912
            7   O6a O    36.0473  -34.7892
            8   O6a O    34.8363  -36.8893
            9   C1c C    24.3600  -31.9900
            10  C1a C    25.5724  -32.6900
            11  N1b N    23.1476  -32.6900
            12  C1a C    24.3600  -30.5900
            13  C1b C    21.9521  -31.9996
            14  C1c C    20.7647  -32.6851
            15  C1b C    19.5735  -31.9971
            16  O1a O    20.7645  -34.0898
            17  O2a O    18.3840  -32.6838
            18  C8y C    18.3840  -34.0838
            19  C8x C    17.1886  -34.7742
            20  C8x C    17.1889  -36.1742
            21  C8y C    18.4014  -36.8740
            22  C8x C    19.5968  -36.1836
            23  C8x C    19.5966  -34.7836
            24  C1b C    18.4016  -38.2900
            25  C1b C    17.1955  -38.9865
            26  O2a O    16.0030  -38.2980
            27  C1a C    14.8144  -38.9844
            28  C1c C    24.3600  -31.9900
            29  C1a C    25.5724  -32.6900
            30  N1b N    23.1476  -32.6900
            31  C1b C    21.9521  -31.9996
            32  C1c C    20.7647  -32.6851
            33  C1b C    19.5735  -31.9971
            34  O2a O    18.3840  -32.6838
            35  C8y C    18.3840  -34.0838
            36  C8x C    17.1886  -34.7742
            37  C8x C    17.1889  -36.1742
            38  C8y C    18.4014  -36.8740
            39  C8x C    19.5968  -36.1836
            40  C8x C    19.5966  -34.7836
            41  C1b C    18.4016  -38.2900
            42  C1b C    17.1955  -38.9865
            43  O2a O    16.0030  -38.2980
            44  C1a C    14.8144  -38.9844
            45  O1a O    20.7645  -34.0898
            46  C1a C    24.3600  -30.5900
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1
            15   15  17 1
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   28  29 1
            28   28  30 1
            29   28  46 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  45 1
            34   33  34 1
            35   34  35 1
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   35  40 1
            42   38  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
BRACKET     1    12.0400  -39.8300   12.0400  -29.5400
            1    27.4400  -29.5400   27.4400  -39.8300
            1  2
  ORIGINAL  1    9  10  11  13  14  15  17  18  19  20  21  22  23  24  25  26
            1   27  16  12
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46
///
ENTRY       D05012                      Drug
NAME        Metoquizine (USAN/INN)
FORMULA     C22H27N5O
EXACT_MASS  377.2216
MOL_WEIGHT  377.4827
EFFICACY    Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 7125-67-9
            PubChem: 47206739
            LigandBox: D05012
            NIKKAJI: J8.895A
ATOM        28
            1   C1y C    30.9741  -17.3583
            2   C8y C    29.7999  -18.0464
            3   C1y C    32.1540  -18.0408
            4   C1x C    30.9741  -15.9932
            5   C8y C    29.7999  -19.4115
            6   C8x C    28.6142  -17.3639
            7   N1y N    33.3340  -17.3583
            8   C1x C    32.1599  -19.4058
            9   C1y C    32.1540  -15.3165
            10  C8y C    30.9741  -20.0884
            11  C8y C    28.6142  -20.0884
            12  C8x C    27.4400  -18.0464
            13  C1x C    33.3340  -15.9932
            14  C1a C    34.5082  -18.0349
            15  N1b N    32.1424  -13.9514
            16  C8x C    30.9741  -21.4534
            17  N4y N    28.6142  -21.4534
            18  C8x C    27.4342  -19.4115
            19  C5a C    33.3224  -13.2689
            20  O5a O    33.3166  -11.9040
            21  N4y N    34.4966  -13.9457
            22  C1a C    27.5697  -22.4979
            23  N5x N    34.4848  -15.3340
            24  C8y C    35.8035  -15.7732
            25  C8x C    36.6287  -14.6546
            26  C8y C    35.8200  -13.5243
            27  C1a C    36.2173  -17.0802
            28  C1a C    36.2549  -12.2183
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   15  19 1
            19   19  20 2
            20   19  21 1
            21    8  10 1
            22    9  13 1
            23   12  18 1
            24   16  17 1
            25   17  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   24  27 1
            32   26  28 1
///
ENTRY       D05013                      Drug
NAME        Metoserpate hydrochloride (USAN)
FORMULA     C24H32N2O5. HCl
EXACT_MASS  464.2078
MOL_WEIGHT  464.9822
EFFICACY    Sedative (veterinary)
DBLINKS     CAS: 1178-29-6
            PubChem: 47206740
            LigandBox: D05013
ATOM        32
            1   X   Cl   52.2200  -27.6500
            2   C8x C    33.6700  -24.2200
            3   C8y C    33.6700  -25.6200
            4   C8x C    34.8824  -26.3200
            5   C8y C    36.0949  -25.6200
            6   C8y C    36.0949  -24.2200
            7   C8x C    34.8824  -23.5200
            8   N4x N    37.4264  -26.0526
            9   C8y C    38.2493  -24.9200
            10  C8y C    37.4264  -23.7874
            11  C1y C    39.6416  -24.7737
            12  N1y N    40.2110  -23.4947
            13  C1x C    39.3881  -22.3621
            14  C1x C    37.9958  -22.5084
            15  C1x C    40.4645  -25.9063
            16  C1y C    41.8568  -25.7599
            17  C1y C    42.4263  -24.4810
            18  C1x C    41.6034  -23.3483
            19  C1y C    42.6797  -26.8925
            20  C1y C    44.0721  -26.7462
            21  C1y C    44.6415  -25.4672
            22  C1x C    43.8186  -24.3346
            23  O2a O    46.0507  -25.3189
            24  O2a O    44.9014  -27.8880
            25  C7a C    42.1185  -28.1535
            26  O6a O    40.7489  -28.2975
            27  O7a O    42.9423  -29.2873
            28  C1a C    42.3780  -30.5550
            29  C1a C    46.8870  -26.4696
            30  C1a C    46.2652  -27.7442
            31  O2a O    32.4576  -26.3200
            32  C1a C    31.2621  -25.6296
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   21  23 1 #Down
            27   20  24 1 #Down
            28   19  25 1 #Up
            29   25  26 2
            30   25  27 1
            31   27  28 1
            32   23  29 1
            33   24  30 1
            34    3  31 1
            35   31  32 1
///
ENTRY       D05014                      Drug
NAME        Metreleptin (USAN/INN);
            Mettreleptin (genetical recombination) (JAN);
            Metreleptin (TN);
            Myalept (TN)
FORMULA     C714H1167N191O221S6
EXACT_MASS  16145.4275
MOL_WEIGHT  16155.4429
SEQUENCE    MVPIQKVQDD TKTLIKTIVT RINDISHTQS VSSKQKVTGL DFIPGLHPIL TLSKMDQTLA
            VYQQILTSMP SRNVIQISND LENLRDLLHV LAFSKSCHLP WASGLETLDS LGGVLEASGY
            STEVVALSRL QGSLQDMLWQ LDLSPGC (Disulfide bridge: 97-147)
  TYPE      Peptide
REMARK      Therapeutic category: 2499
            ATC code: A16AA07
            Product: D05014<JP/US>
EFFICACY    Metabolic homeostasis regulator, Leptin receptor agonist
  DISEASE   Lipodystrophy [DS:H01475]
COMMENT     Leptin [CPD:C18188] analog
            Treatment of obesity and related disorders
TARGET      LEPR (CD295) [HSA:3953] [KO:K05062]
INTERACTION  
DBLINKS     CAS: 186018-45-1
            PubChem: 47206741
///
ENTRY       D05015                      Drug
NAME        Metrenperone (USAN/INN)
FORMULA     C24H26FN3O2
EXACT_MASS  407.2009
MOL_WEIGHT  407.4805
EFFICACY    Antimyopathic (veterinary)
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
DBLINKS     CAS: 81043-56-3
            PubChem: 47206742
            LigandBox: D05015
            NIKKAJI: J33.110D
ATOM        30
            1   C8y C    32.3400  -20.8600
            2   N4y N    32.3400  -19.4600
            3   C8x C    33.5300  -18.7600
            4   C8y C    34.7900  -19.4600
            5   C8x C    34.7900  -20.8600
            6   C8x C    33.5300  -21.5600
            7   N5x N    31.0800  -21.5600
            8   C8y C    29.8900  -20.8600
            9   C8y C    29.8900  -19.4600
            10  C8y C    31.0800  -18.7600
            11  O5x O    31.0800  -17.3600
            12  C1a C    28.7000  -21.5600
            13  C1b C    28.6300  -18.7600
            14  C1b C    27.4400  -19.4600
            15  N1y N    26.2500  -18.7600
            16  C1x C    25.0600  -19.4600
            17  C1x C    23.8000  -18.7600
            18  C1y C    23.8000  -17.3600
            19  C1x C    25.0600  -16.6600
            20  C1x C    26.2500  -17.3600
            21  C5a C    22.6100  -16.6600
            22  C1a C    35.9800  -18.7600
            23  C8y C    21.3500  -17.3600
            24  O5a O    22.6100  -15.3300
            25  C8x C    21.3500  -18.7600
            26  C8x C    20.1600  -19.4600
            27  C8y C    18.9700  -18.7600
            28  C8x C    18.9700  -17.3600
            29  C8x C    20.1600  -16.6600
            30  X   F    17.7800  -19.4600
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12   10  11 2
            13    8  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24    4  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   27  30 1
///
ENTRY       D05016                      Drug
NAME        Metronidazole hydrochloride (USAN);
            Flagyl I.V. (TN)
FORMULA     C6H9N3O3. HCl
EXACT_MASS  207.0411
MOL_WEIGHT  207.6149
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      ATC code: A01AB17 D06BX01 G01AF01 J01XD01 P01AB01
            Chemical structure group: DG00006
            Product (DG00006): D00409<JP/US>
EFFICACY    Antibacterial, Antiprotozoal, DNA synthesis inhibitor
COMMENT     Nitroimidazole derivative
TARGET      DNA
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 69198-10-3
            PubChem: 47206743
            ChEBI: 50687
            LigandBox: D05016
            NIKKAJI: J1.611.409J
ATOM        13
            1   N4y N    22.2483  -16.2228
            2   C8y C    21.8345  -17.4879
            3   C8y C    21.1640  -15.4301
            4   C1b C    23.3153  -15.5992
            5   C8x C    20.5053  -17.4879
            6   N2b N    22.6157  -18.5665 #+
            7   N5x N    20.0855  -16.2228
            8   C1a C    21.1640  -14.1009
            9   C1b C    24.3995  -16.2812
            10  O3a O    23.7875  -19.7150
            11  O3a O    21.1582  -19.7207 #-
            12  O1a O    25.6763  -15.5992
            13  X   Cl   28.0000  -17.9200
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
///
ENTRY       D05017                      Drug
NAME        Metronidazole phosphate (USAN)
FORMULA     C6H10N3O6P
EXACT_MASS  251.0307
MOL_WEIGHT  251.1339
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      ATC code: A01AB17 D06BX01 G01AF01 J01XD01 P01AB01
            Chemical structure group: DG00006
            Product (DG00006): D00409<JP/US>
EFFICACY    Antibacterial, Antiprotozoal, DNA synthesis inhibitor
COMMENT     Nitroimidazole derivative
TARGET      DNA
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 73334-05-1
            PubChem: 47206744
            LigandBox: D05017
            NIKKAJI: J11.239I
ATOM        16
            1   N4y N    22.2483  -16.2228
            2   C8y C    21.8345  -17.4879
            3   C8y C    21.1640  -15.4301
            4   C1b C    23.3153  -15.5992
            5   C8x C    20.5053  -17.4879
            6   N2b N    22.6157  -18.5665 #+
            7   N5x N    20.0855  -16.2228
            8   C1a C    21.1640  -14.1009
            9   C1b C    24.3995  -16.2812
            10  O3a O    23.7875  -19.7150
            11  O3a O    21.1582  -19.7207 #-
            12  O2b O    25.6763  -15.5992
            13  P1b P    26.8797  -16.3480
            14  O1c O    28.0921  -17.0480
            15  O1c O    26.1455  -17.5719
            16  O1c O    27.5858  -15.1709
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 2
///
ENTRY       D05018                      Drug
NAME        Meturedepa (USAN/INN)
FORMULA     C11H22N3O3P
EXACT_MASS  275.1399
MOL_WEIGHT  275.2844
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
               DG01722  Thiotepa type ethylene imine
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     thiotepa derivative
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 1661-29-6
            PubChem: 47206745
            LigandBox: D05018
            NIKKAJI: J7.546I
ATOM        18
            1   P1a P    19.5300  -16.8700
            2   N1y N    19.5300  -15.4700
            3   N1y N    18.1300  -16.8700
            4   N1b N    20.9300  -16.8700
            5   O3b O    19.5300  -18.2700
            6   C1x C    18.8300  -14.2800
            7   C1z C    20.2300  -14.2800
            8   C1x C    16.8700  -17.5700
            9   C1z C    16.8700  -16.1700
            10  C7a C    21.6300  -18.0600
            11  O7a O    23.0300  -18.0600
            12  O6a O    20.9300  -19.2500
            13  C1b C    23.7300  -19.2500
            14  C1a C    25.1300  -19.2500
            15  C1a C    20.2300  -12.8800
            16  C1a C    21.6300  -14.2800
            17  C1a C    16.8700  -14.7700
            18  C1a C    15.4700  -16.1700
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   2 1
            7     2   6 1
            8     8   3 1
            9     9   8 1
            10    9   3 1
            11    4  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 1
            16    7  15 1
            17    7  16 1
            18    9  17 1
            19    9  18 1
///
ENTRY       D05019                      Drug
NAME        Metyrapone tartrate (USAN);
            Metopirone ditartrate (TN)
FORMULA     C14H14N2O. (C4H6O6)2
EXACT_MASS  526.1435
MOL_WEIGHT  526.4474
REMARK      ATC code: V04CD01
            Chemical structure group: DG01166
            Product (DG01166): D00410<JP/US>
EFFICACY    Diagnostic aid (pituitary function determination)
COMMENT     corticosteroid synthesis inhibitor
TARGET      CYP11B1 [HSA:1584] [KO:K00497]
DBLINKS     CAS: 908-35-0
            PubChem: 47206746
            LigandBox: D05019
ATOM        37
            1   C8x C    34.3843  -23.9561
            2   N5x N    34.3843  -25.3573
            3   C8x C    35.5978  -26.0579
            4   C8y C    36.8113  -25.3573
            5   C8x C    36.8113  -23.9561
            6   C8x C    35.5978  -23.2554
            7   C5a C    38.0435  -26.0690
            8   C1d C    39.2498  -25.3726
            9   C8y C    40.4332  -26.0560
            10  O5a O    38.0432  -27.4591
            11  C8x C    40.4331  -27.4590
            12  C8x C    41.6464  -28.1597
            13  C8x C    42.8600  -27.4592
            14  N5x N    42.8601  -26.0562
            15  C8x C    41.6466  -25.3555
            16  C1a C    40.2401  -24.3823
            17  C1a C    38.2596  -24.3823
            18  C1c C    49.5390  -26.3788
            19  C1c C    50.7274  -25.6798
            20  C6a C    48.2806  -25.6798
            21  O1a O    49.5390  -27.7771
            22  C6a C    51.9159  -26.3788
            23  O1a O    50.7274  -24.2815
            24  O6a O    47.0921  -26.3788
            25  O6a O    48.2806  -24.2815
            26  O6a O    53.1744  -25.6798
            27  O6a O    51.9159  -27.7771
            28  C1c C    49.5390  -26.3788
            29  C1c C    50.7274  -25.6798
            30  C6a C    51.9159  -26.3788
            31  O6a O    53.1744  -25.6798
            32  O6a O    51.9159  -27.7771
            33  O1a O    50.7274  -24.2815
            34  C6a C    48.2806  -25.6798
            35  O6a O    47.0921  -26.3788
            36  O6a O    48.2806  -24.2815
            37  O1a O    49.5390  -27.7771
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17    8  16 1
            18    8  17 1
            19   18  19 1
            20   18  20 1
            21   18  21 1 #Up
            22   19  22 1
            23   19  23 1 #Up
            24   20  24 1
            25   20  25 2
            26   22  26 1
            27   22  27 2
            28   28  29 1
            29   28  34 1
            30   28  37 1 #Up
            31   29  30 1
            32   29  33 1 #Up
            33   34  35 1
            34   34  36 2
            35   30  31 1
            36   30  32 2
BRACKET     1    45.2200  -28.7000   45.2200  -23.0300
            1    55.1600  -23.0300   55.1600  -28.7000
            1  2
  ORIGINAL  1   18  19  22  26  27  23  20  24  25  21
  REPEAT    1   28  29  30  31  32  33  34  35  36  37
///
ENTRY       D05020                      Drug
NAME        Mexrenoate potassium (USAN);
            Mexrenoate potassium dihydrate
FORMULA     C24H33O6. 2H2O. K
EXACT_MASS  492.2126
MOL_WEIGHT  492.6441
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
EFFICACY    Antihypertensive, Aldosterone antagonist
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 43169-54-6
            PubChem: 47206747
            LigandBox: D05020
ATOM        33
            1   C1x C    19.8854  -20.0368
            2   C5x C    19.8854  -21.4380
            3   C2x C    21.0989  -22.1385
            4   C2y C    22.3124  -21.4380
            5   C1z C    22.3124  -20.0368
            6   C1x C    21.0989  -19.3362
            7   C1x C    23.5258  -22.1385
            8   C1y C    24.7392  -21.4380
            9   C1y C    24.7392  -20.0368
            10  C1y C    23.5258  -19.3362
            11  C1y C    25.9528  -19.3362
            12  C1z C    25.9528  -17.9350
            13  C1x C    24.7392  -17.2344
            14  C1x C    23.5258  -17.9350
            15  O5x O    18.6720  -22.1385
            16  C1a C    22.3124  -18.6356
            17  C1a C    25.9528  -16.5338
            18  C7a C    25.9379  -22.1300
            19  O7a O    27.1272  -21.4435
            20  C1a C    28.3190  -22.1316
            21  O6a O    25.9380  -23.5394
            22  C1x C    28.3777  -19.3362
            23  C1x C    28.3777  -17.9350
            24  C1z C    27.1652  -17.2350
            25  O1a O    28.3555  -16.4914
            26  C1b C    27.1781  -15.8201
            27  C1b C    28.3831  -15.1388
            28  C6a C    28.3264  -13.7208
            29  O6a O    27.1052  -13.0792
            30  O6a O    29.5270  -12.9619 #-
            31  Z   K    31.6554  -13.3810 #+
            32  O0  O    33.9501  -19.1801
            33  O0  O    33.9501  -19.1801
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20    8  18 1 #Down
            21   18  19 1
            22   19  20 1
            23   18  21 2
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   24  25 1 #Up
            29   24  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   28  29 2
            33   28  30 1
BRACKET     1    31.6400  -20.1600   31.6400  -18.1300
            1    34.8600  -18.1300   34.8600  -20.1600
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D05021                      Drug
NAME        Mezlocillin (USAN/INN)
FORMULA     C21H25N5O8S2
EXACT_MASS  539.1145
MOL_WEIGHT  539.5819
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C07221
            ATC code: J01CA10
            Chemical structure group: DG00525
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 51481-65-3
            PubChem: 47206748
            ChEBI: 6919
            LigandBox: D05021
            NIKKAJI: J11.231C
ATOM        36
            1   C1y C    45.3620  -26.0061
            2   C5x C    45.3620  -27.4025
            3   N1y N    46.7584  -27.4025
            4   C1y C    46.7584  -26.0061
            5   C1y C    48.0851  -27.8214
            6   C1z C    48.9228  -26.7044
            7   S2x S    48.0851  -25.5873
            8   C1a C    49.9003  -27.6818
            9   C1a C    49.9003  -25.7268
            10  C6a C    48.5738  -29.2178
            11  O6a O    49.9701  -29.2178
            12  O6a O    47.7360  -30.3349
            13  N1b N    44.1751  -25.3080
            14  C5a C    42.9882  -26.0061
            15  O5x O    44.1751  -28.1007
            16  O5a O    42.9882  -27.4025
            17  C1c C    41.7315  -25.3080
            18  C8y C    41.7315  -23.9115
            19  C8x C    42.9882  -23.2134
            20  C8x C    42.9882  -21.8170
            21  C8x C    41.7315  -21.1187
            22  C8x C    40.5445  -21.8170
            23  C8x C    40.5445  -23.2134
            24  N1b N    40.5445  -26.0061
            25  C5a C    39.3576  -25.3080
            26  N1y N    38.1009  -26.0061
            27  O5a O    39.3576  -23.9115
            28  C5x C    36.9622  -25.1878
            29  N1y N    35.8257  -26.0208
            30  C1x C    36.2667  -27.3591
            31  C1x C    37.6757  -27.3532
            32  O5x O    36.9557  -23.7953
            33  S4a S    34.6133  -25.3208
            34  C1a C    33.4008  -24.6208
            35  O3c O    35.2962  -24.1371
            36  O3c O    33.8971  -26.5622
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2
///
ENTRY       D05022                      Drug
NAME        Mezlocillin sodium (USP)
FORMULA     C21H24N5O8S2. Na
EXACT_MASS  561.0964
MOL_WEIGHT  561.5637
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA10
            Chemical structure group: DG00525
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 59798-30-0
            PubChem: 47206749
            ChEBI: 52067
            LigandBox: D05022
ATOM        37
            1   C1y C    44.5920  -26.0061
            2   C5x C    44.5920  -27.4025
            3   N1y N    45.9884  -27.4025
            4   C1y C    45.9884  -26.0061
            5   C1y C    47.3151  -27.8214
            6   C1z C    48.1528  -26.7044
            7   S2x S    47.3151  -25.5873
            8   C1a C    49.1303  -27.6818
            9   C1a C    49.1303  -25.7268
            10  C6a C    47.8038  -29.2178
            11  O6a O    49.2000  -29.2178 #-
            12  O6a O    46.9660  -30.3349
            13  N1b N    43.4051  -25.3080
            14  C5a C    42.2182  -26.0061
            15  O5x O    43.4051  -28.1007
            16  O5a O    42.2182  -27.4025
            17  C1c C    40.9615  -25.3080
            18  C8y C    40.9615  -23.9115
            19  C8x C    42.2182  -23.2134
            20  C8x C    42.2182  -21.8170
            21  C8x C    40.9615  -21.1187
            22  C8x C    39.7745  -21.8170
            23  C8x C    39.7745  -23.2134
            24  N1b N    39.7745  -26.0061
            25  C5a C    38.5876  -25.3080
            26  N1y N    37.3309  -26.0061
            27  O5a O    38.5876  -23.9115
            28  C5x C    36.1922  -25.1878
            29  N1y N    35.0557  -26.0208
            30  C1x C    35.4967  -27.3591
            31  C1x C    36.9057  -27.3532
            32  O5x O    36.1857  -23.7953
            33  S4a S    33.8433  -25.3208
            34  C1a C    32.6308  -24.6208
            35  O3c O    34.5262  -24.1371
            36  O3c O    33.1271  -26.5622
            37  Z   Na   50.7504  -29.1902 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2
///
ENTRY       D05023                      Drug
NAME        Sulfamonomethoxine hydrate (JP18);
            Daimeton (TN)
FORMULA     C11H12N4O3S. H2O
EXACT_MASS  298.0736
MOL_WEIGHT  298.3183
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      Chemical structure group: DG01204
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     PubChem: 47206750
            LigandBox: D05023
ATOM        20
            1   C8x C    13.1600  -16.5200
            2   C8y C    13.1600  -17.9900
            3   C8x C    14.4200  -18.6900
            4   C8x C    15.6100  -17.9900
            5   C8y C    15.6100  -16.5200
            6   C8x C    14.4200  -15.8200
            7   N1a N    11.9700  -18.6900
            8   S4a S    16.8000  -15.8200
            9   N1b N    17.9900  -16.5200
            10  C8y C    19.2500  -15.8200
            11  C8x C    20.4400  -16.5200
            12  C8y C    21.6300  -15.8200
            13  N5x N    21.6300  -14.4200
            14  C8x C    20.4400  -13.7200
            15  N5x N    19.2500  -14.4200
            16  O2a O    22.9600  -16.5200
            17  O3c O    17.7800  -14.8400
            18  O3c O    15.8200  -14.8400
            19  C1a C    24.1500  -15.8200
            20  O0  O    25.3400  -18.9000
BOND        20
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14   12  16 1
            15    5   8 1
            16    8  17 2
            17    2   3 1
            18    8  18 2
            19    8   9 1
            20   16  19 1
///
ENTRY       D05024                      Drug
NAME        Mibefradil dihydrochloride (USAN);
            Posicor (TN)
FORMULA     C29H38FN3O3. 2HCl
EXACT_MASS  567.2431
MOL_WEIGHT  568.5506
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      ATC code: C08CX01
            Chemical structure group: DG00328
EFFICACY    Vasodilator, Calcium channel blocker
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
DBLINKS     CAS: 116666-63-8
            PubChem: 47206751
            LigandBox: D05024
            NIKKAJI: J282.960F
ATOM        38
            1   C1z C    21.7941  -16.1905
            2   C1y C    20.6239  -16.8076
            3   C1x C    21.7767  -14.8515
            4   C1b C    23.0342  -17.0230
            5   O7a O    24.0997  -13.9607
            6   C8y C    19.4770  -16.1089
            7   C1c C    20.5716  -18.1526
            8   C1x C    20.7114  -14.1354
            9   C1b C    24.2220  -16.3886
            10  C7a C    25.2989  -14.6476
            11  C8y C    19.4596  -14.7758
            12  C8x C    18.3068  -16.7436
            13  C1a C    19.3781  -18.7929
            14  C1a C    21.7068  -18.8744
            15  N1c N    25.3572  -17.1046
            16  C1b C    26.4808  -13.9607
            17  O6a O    25.2989  -16.0216
            18  C8x C    18.3826  -14.0539
            19  C8x C    17.1600  -16.0449
            20  C1b C    26.5508  -16.4641
            21  C1a C    25.3222  -18.4495
            22  O2a O    27.6685  -14.6476
            23  C8y C    17.1308  -14.7002
            24  C1b C    27.6802  -17.1919
            25  C1a C    28.8621  -13.9607
            26  X   F    16.0480  -13.9899
            27  C1b C    28.8736  -16.5514
            28  C8y C    30.0089  -17.2675
            29  N4x N    30.0436  -18.6182
            30  N5x N    31.2780  -16.7727
            31  C8y C    31.4177  -18.9327
            32  C8y C    32.1397  -17.7857
            33  C8x C    32.0467  -20.1087
            34  C8x C    33.4730  -17.7682
            35  C8x C    33.3857  -20.0910
            36  C8x C    34.1017  -19.0374
            37  X   Cl   35.2100  -15.4700
            38  X   Cl   35.2100  -15.4700
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 2
            23   20  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36    8  11 1
            37   19  23 1
            38   31  32 2
            39   35  36 1
BRACKET     1    33.5300  -16.5200   33.5300  -14.4900
            1    36.0500  -14.4900   36.0500  -16.5200
            1  2
  ORIGINAL  1   37
  REPEAT    1   38
///
ENTRY       D05025                      Drug
NAME        Mibolerone (USP/INN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
REMARK      Same as: C14255
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estrene derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 3704-09-4
            PubChem: 47206752
            ChEBI: 34849
            LigandBox: D05025
            NIKKAJI: J8.221J
ATOM        22
            1   C1y C    27.3461  -17.5012
            2   C1y C    26.2116  -18.1528
            3   C1z C    27.3515  -16.1983
            4   C1x C    29.7347  -17.5292
            5   C1y C    25.0827  -17.4843
            6   C1y C    26.2116  -19.4611
            7   C1x C    26.2341  -15.5356
            8   C1z C    28.4917  -15.5579
            9   C1a C    27.3461  -14.7553
            10  C1x C    29.7540  -16.2262
            11  C1y C    23.9427  -18.1415
            12  C1x C    25.0944  -16.1812
            13  C1x C    25.0715  -20.1070
            14  O1a O    28.4861  -13.8356
            15  C2y C    23.9371  -19.4498
            16  C1x C    22.8084  -17.4843
            17  C2x C    22.8084  -20.1014
            18  C1x C    21.5427  -18.1415
            19  C5x C    21.5348  -19.4498
            20  C1a C    29.7915  -15.2292
            21  C1a C    27.4262  -20.1684
            22  O5x O    20.3809  -20.1740
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19    7  12 1
            20    8  10 1
            21   13  15 1
            22   18  19 1
            23    8  20 1 #Down
            24    6  21 1 #Down
            25   19  22 2
///
ENTRY       D05026                      Drug
NAME        Cefroxadine hydrate (JP18);
            Oraspor (TN)
FORMULA     C16H19N3O5S. 2H2O
EXACT_MASS  401.1257
MOL_WEIGHT  401.4347
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Therapeutic category: 6132
            ATC code: J01DB11
            Chemical structure group: DG00555
            Product (DG00555): D05026<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 95615-72-8
            PubChem: 47206753
            LigandBox: D05026
ATOM        27
            1   C1y C    29.0258  -14.8850
            2   N1y N    29.0258  -16.2835
            3   C2y C    30.2370  -16.9826
            4   C2y C    31.4481  -16.2835
            5   C1x C    31.4481  -14.8850
            6   S2x S    30.2370  -14.1858
            7   C1y C    27.6273  -14.8850
            8   C5x C    27.6273  -16.2835
            9   N1b N    26.4164  -14.1858
            10  C5a C    25.2050  -14.8850
            11  O5a O    25.2050  -16.2835
            12  O5x O    26.4164  -16.9826
            13  C1c C    23.9940  -14.1858
            14  O2a O    32.6779  -16.9937
            15  C6a C    30.2370  -18.3808
            16  O6a O    29.0090  -19.0900
            17  O6a O    31.4311  -19.0705
            18  C2y C    22.7633  -14.8966
            19  C1x C    21.5536  -14.1982
            20  C2x C    20.3440  -14.8966
            21  C2x C    20.3440  -16.2932
            22  C1x C    21.5536  -16.9918
            23  C2x C    22.7633  -16.2932
            24  N1a N    23.9940  -12.7826
            25  C1a C    33.8916  -16.2931
            26  O0  O    24.7800  -18.5500
            27  O0  O    24.7800  -18.5500
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up
            27   14  25 1
BRACKET     1    22.6800  -19.3200   22.6800  -17.7800
            1    25.4100  -17.7800   25.4100  -19.3200
            1  2
  ORIGINAL  1   27
  REPEAT    1   28
///
ENTRY       D05027                      Drug
NAME        Midaflur (USAN/INN)
FORMULA     C7H3F12N3
EXACT_MASS  357.0135
MOL_WEIGHT  357.0997
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 23757-42-8
            PubChem: 47206754
            LigandBox: D05027
            NIKKAJI: J20.369F
ATOM        22
            1   N2x N    17.2900  -15.6100
            2   C2y C    18.6900  -15.6100
            3   C1z C    19.1226  -14.2785
            4   N1x N    17.9900  -13.4556
            5   C1z C    16.8574  -14.2785
            6   N1a N    19.5129  -16.7426
            7   C1d C    16.1450  -12.0862
            8   C1d C    14.7351  -14.7109
            9   C1d C    21.1749  -14.8509
            10  C1d C    19.7650  -12.2262
            11  X   F    15.7827  -10.7339
            12  X   F    17.5143  -11.7189
            13  X   F    14.8105  -12.4442
            14  X   F    13.3828  -15.0732
            15  X   F    20.1273  -10.8739
            16  X   F    21.0511  -12.7410
            17  X   F    18.4522  -11.7008
            18  X   F    22.5272  -15.2132
            19  X   F    21.5375  -13.4976
            20  X   F    20.8130  -16.2013
            21  X   F    14.2165  -13.4141
            22  X   F    15.2559  -16.0130
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     5   7 1
            8     5   8 1
            9     3   9 1
            10    3  10 1
            11    7  11 1
            12    7  12 1
            13    7  13 1
            14    8  14 1
            15   10  15 1
            16   10  16 1
            17   10  17 1
            18    9  18 1
            19    9  19 1
            20    9  20 1
            21    8  21 1
            22    8  22 1
///
ENTRY       D05028                      Drug
NAME        Midazolam maleate (USAN)
FORMULA     C18H13ClFN3. C4H4O4
EXACT_MASS  441.0892
MOL_WEIGHT  441.8395
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05CD08
            Chemical structure group: DG00920
            Product (DG00920): D00550<JP/US> D00696<US>
EFFICACY    Anesthetic (intravenous), Sedative-hypnotic
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 59467-94-6
            PubChem: 47206755
            LigandBox: D05028
            NIKKAJI: J276.248J
ATOM        31
            1   C2b C    37.5334  -17.1234
            2   C2b C    35.7293  -17.1234
            3   C6a C    35.1048  -18.3029
            4   C6a C    38.2272  -18.3029
            5   O6a O    35.7293  -19.4825
            6   O6a O    37.5334  -19.4825
            7   O6a O    39.6149  -18.3029
            8   O6a O    33.7865  -18.3029
            9   C2y C    28.8459  -18.7122
            10  C8y C    28.0032  -17.6018
            11  C8y C    28.3386  -16.2440
            12  N4y N    29.6006  -15.6654
            13  N2x N    30.2528  -18.6675
            14  C8y C    30.8551  -16.2882
            15  C1x C    31.1418  -17.6579
            16  C8x C    27.3308  -15.2749
            17  C8x C    25.9878  -15.6632
            18  C8y C    25.6523  -17.0211
            19  C8x C    26.6602  -17.9899
            20  X   Cl   24.2865  -17.4158
            21  C8y C    28.2109  -19.9629
            22  C8x C    26.8083  -19.9629
            23  C8x C    26.1077  -21.1763
            24  C8x C    26.8083  -22.3896
            25  C8x C    28.2109  -22.3896
            26  C8y C    28.9115  -21.1763
            27  X   F    30.3234  -21.1764
            28  C8x C    31.8352  -15.2876
            29  N5x N    31.1863  -14.0463
            30  C8y C    29.8052  -14.2799
            31  C1a C    28.8236  -13.3182
BOND        33
            1     1   2 2
            2     2   3 1
            3     1   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 2
            7     3   8 1
            8    11  12 1
            9     9  13 2
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   11  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   10  19 2
            20   18  20 1
            21    9  21 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   21  26 2
            28   26  27 1
            29   14  28 2
            30   28  29 1
            31   29  30 2
            32   12  30 1
            33   30  31 1
///
ENTRY       D05029                      Drug
NAME        Midostaurin (JAN/USAN/INN);
            Rydapt (TN)
FORMULA     C35H30N4O4
EXACT_MASS  570.2267
MOL_WEIGHT  570.6371
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EX10
            Product: D05029<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Acute myeloid leukemia (FLT3 mutation-positive) [DS:H00003]
            Systemic mastocytosis [DS:H01511]
TARGET      FLT3* (CD135) [HSA_VAR:2322v1 2322v2] [HSA:2322] [KO:K05092]
            KIT (CD117) [HSA:3815] [KO:K05091]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            PRKCA [HSA:5578] [KO:K02677]
            PRKCB [HSA:5579] [KO:K19662]
            PRKCG [HSA:5582] [KO:K19663]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 120685-11-2
            PubChem: 47206756
            ChEBI: 63452
            PDB-CCD: 2K2
            LigandBox: D05029
            NIKKAJI: J492.319G
ATOM        43
            1   C8y C    18.3242  -20.7759
            2   C8y C    18.3250  -22.1603
            3   C8y C    19.5242  -22.8517
            4   C8y C    20.7229  -22.1589
            5   C8y C    20.7221  -20.7745
            6   C8y C    19.5226  -20.0830
            7   C5x C    17.0074  -20.3488
            8   N1x N    16.1942  -21.4692
            9   C1x C    17.0087  -22.5887
            10  N4y N    21.7504  -19.8475
            11  C8y C    21.1867  -18.5831
            12  C8y C    19.8097  -18.7287
            13  C8y C    19.8129  -24.2056
            14  C8y C    21.1900  -24.3496
            15  N4y N    21.7523  -23.0845
            16  O5x O    16.5825  -19.0442
            17  C8x C    21.7489  -17.3182
            18  C8x C    20.9345  -16.1987
            19  C8x C    19.5577  -16.3442
            20  C8x C    18.9954  -17.6092
            21  C8x C    18.9999  -25.3261
            22  C8x C    19.5636  -26.5903
            23  C8x C    20.9406  -26.7343
            24  C8x C    21.7537  -25.6139
            25  C1y C    23.1429  -20.1421
            26  C1z C    23.1444  -22.7884
            27  O2x O    22.4435  -21.4950
            28  C1x C    24.5430  -20.1413
            29  C1y C    24.5445  -22.7876
            30  C1y C    25.2652  -21.4662
            31  C1a C    23.2886  -24.1489
            32  O2a O    25.2374  -23.9849
            33  N1c N    26.6718  -21.4976
            34  C1a C    24.5187  -25.2340
            35  C1a C    27.3420  -22.7208
            36  C5a C    27.4015  -20.2966
            37  C8y C    26.7238  -19.0595
            38  O5a O    28.7710  -20.3274
            39  C8x C    27.4635  -17.8425
            40  C8x C    26.7907  -16.6146
            41  C8x C    25.3910  -16.5832
            42  C8x C    24.6514  -17.8003
            43  C8x C    25.3241  -19.0281
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14    6  12 1
            15    3  13 1
            16   13  14 1
            17   14  15 1
            18    4  15 1
            19    7  16 2
            20   11  17 2
            21   17  18 1
            22   18  19 2
            23   19  20 1
            24   12  20 2
            25   13  21 2
            26   21  22 1
            27   22  23 2
            28   23  24 1
            29   14  24 2
            30   10  25 1
            31   15  26 1
            32   25  27 1
            33   27  26 1
            34   25  28 1
            35   26  29 1
            36   29  30 1
            37   28  30 1
            38   26  31 1 #Down
            39   29  32 1 #Up
            40   30  33 1 #Up
            41   32  34 1
            42   33  35 1
            43   33  36 1
            44   36  37 1
            45   36  38 2
            46   37  39 2
            47   39  40 1
            48   40  41 2
            49   41  42 1
            50   42  43 2
            51   37  43 1
///
ENTRY       D05030                      Drug
NAME        Mifobate (USAN/INN);
            Clenicor (TN)
FORMULA     C11H17ClO7P2
EXACT_MASS  358.0138
MOL_WEIGHT  358.649
EFFICACY    Anti-atherosclerotic, Peroxisome proliferator-activated receptor (PPAR) gamma antagonist
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
DBLINKS     CAS: 76541-72-5
            PubChem: 47206757
            LigandBox: D05030
            NIKKAJI: J92.198J
ATOM        21
            1   C8x C    14.9100  -18.0600
            2   C8x C    14.9100  -19.4600
            3   C8y C    16.1224  -20.1600
            4   C8x C    17.3349  -19.4600
            5   C8x C    17.3349  -18.0600
            6   C8y C    16.1224  -17.3600
            7   X   Cl   16.1224  -21.5598
            8   C1c C    16.1224  -15.9602
            9   O2b O    14.8932  -15.2503
            10  P1b P    17.3180  -15.2698
            11  O2b O    18.5305  -14.5698
            12  O3b O    16.6071  -14.0379
            13  O2b O    18.0065  -16.4628
            14  C1a C    19.7531  -15.2759
            15  C1a C    19.3899  -16.4629
            16  P1b P    13.6892  -15.9454
            17  O2b O    12.4768  -16.6454
            18  O2b O    13.0037  -14.7571
            19  O3b O    14.4028  -17.1822
            20  C1a C    11.6201  -14.7569
            21  C1a C    11.2583  -15.9417
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   10  13 1
            14   11  14 1
            15   13  15 1
            16    9  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 2
            20   18  20 1
            21   17  21 1
///
ENTRY       D05031                      Drug
NAME        Migalastat hydrochloride (JAN/USAN);
            Galafold (TN)
FORMULA     C6H13NO4. HCl
EXACT_MASS  199.0611
MOL_WEIGHT  199.6327
REMARK      Therapeutic category: 3999
            ATC code: A16AX14
            Chemical structure group: DG02691
            Product (DG02691): D05031<JP/US>
EFFICACY    Lysosomal storage disease treatment, Pharmacological chaperone
  DISEASE   Fabry disease (GLA variant) [DS:H00125]
COMMENT     Pharmacological chaperone
TARGET      GLA* [HSA_VAR:2717v2] [HSA:2717] [KO:K01189]
  NETWORK   N10016  Pharmacological chaperone of amenable GLA mutation
DBLINKS     CAS: 75172-81-5
            PubChem: 47206758
            LigandBox: D05031
ATOM        12
            1   C1y C    10.9200  -14.9800
            2   C1y C    10.9200  -16.3800
            3   C1y C    12.1324  -17.0800
            4   C1y C    13.3449  -16.3800
            5   C1x C    13.3449  -14.9800
            6   N1x N    12.1324  -14.2800
            7   C1b C     9.7076  -14.2800
            8   O1a O     9.7076  -17.0800
            9   O1a O    12.1324  -18.4798
            10  O1a O    14.5760  -17.0910
            11  O1a O     8.5121  -14.9704
            12  X   Cl   17.3600  -15.1900
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     2   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    7  11 1
///
ENTRY       D05032                      Drug
NAME        Miglustat (JAN/USAN/INN);
            Brazaves (TN);
            Zavesca (TN)
FORMULA     C10H21NO4
EXACT_MASS  219.1471
MOL_WEIGHT  219.278
REMARK      Therapeutic category: 3999
            ATC code: A16AX06
            Product: D05032<JP/US>
EFFICACY    Lysosomal storage disease treatment, Glucosylceramide synthase inhibitor
  DISEASE   Type 1 Gaucher disease [DS:H00126]
TARGET      UGCG [HSA:7357] [KO:K00720]
  NETWORK   N10018  UGCG inhibitor for deficient GBA
DBLINKS     CAS: 72599-27-0
            PubChem: 47206759
            ChEBI: 50381
            PDB-CCD: NBV
            LigandBox: D05032
            NIKKAJI: J258.518I
ATOM        15
            1   C1y C    33.6700  -19.1800
            2   C1y C    33.6700  -20.5800
            3   C1y C    34.8824  -21.2800
            4   C1y C    36.0949  -20.5800
            5   C1x C    36.0949  -19.1800
            6   N1y N    34.8824  -18.4800
            7   O1a O    37.3260  -21.2910
            8   O1a O    32.4576  -21.2800
            9   O1a O    34.8824  -22.6798
            10  C1b C    32.4576  -18.4800
            11  C1b C    34.8824  -17.0802
            12  C1b C    36.0780  -16.3898
            13  C1b C    37.2652  -17.0752
            14  C1a C    38.4566  -16.3872
            15  O1a O    31.2621  -19.1704
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Down
            8     2   8 1 #Down
            9     3   9 1 #Up
            10    1  10 1 #Up
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 1
///
ENTRY       D05033                      Drug
NAME        Milacemide hydrochloride (USAN)
FORMULA     C7H16N2O. HCl
EXACT_MASS  180.1029
MOL_WEIGHT  180.6757
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
EFFICACY    Anticonvulsant, Antidepressant, Monoamine oxidase B (MAO-B) inhibitor
TARGET      MAOB [HSA:4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 76990-85-7
            PubChem: 47206760
            LigandBox: D05033
ATOM        11
            1   N1a N    10.1500  -14.9800
            2   C5a C    11.3624  -14.2800
            3   C1b C    12.5749  -14.9800
            4   N1b N    13.7873  -14.2800
            5   C1b C    14.9997  -14.9800
            6   C1b C    16.2122  -14.2800
            7   C1b C    17.4246  -14.9800
            8   C1b C    18.6370  -14.2800
            9   C1a C    19.8495  -14.9800
            10  O5a O    11.3624  -12.8802
            11  X   Cl   24.0800  -14.7000
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     2  10 2
///
ENTRY       D05034                      Drug
NAME        Todralazine hydrochloride hydrate (JP18);
            Apiracohl (TN)
FORMULA     C11H12N4O2. HCl. H2O
EXACT_MASS  286.0833
MOL_WEIGHT  286.7148
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      Chemical structure group: DG01944
EFFICACY    Antihypertensive, Vasodilator (peripheral)
DBLINKS     PubChem: 47206761
            LigandBox: D05034
ATOM        19
            1   C8x C    16.5200  -16.5200
            2   C8x C    16.5200  -17.9200
            3   C8x C    17.7100  -18.6200
            4   C8y C    18.9000  -17.9200
            5   C8y C    18.9000  -16.5200
            6   C8x C    17.7100  -15.8200
            7   C8x C    20.1600  -18.6200
            8   N5x N    21.3500  -17.9200
            9   N5x N    21.3500  -16.5200
            10  C8y C    20.1600  -15.8200
            11  N1b N    20.1600  -14.4200
            12  N1b N    21.3500  -13.7200
            13  C7a C    22.5400  -14.4200
            14  O7a O    23.8000  -13.7200
            15  C1b C    24.9900  -14.4200
            16  C1a C    26.1800  -13.7200
            17  O6a O    22.5400  -15.8200
            18  X   Cl   27.7200  -16.6600
            19  O0  O    28.2100  -18.3400
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2
///
ENTRY       D05035                      Drug
NAME        Milameline hydrochloride (USAN)
FORMULA     C8H14N2O. HCl
EXACT_MASS  190.0873
MOL_WEIGHT  190.6705
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
EFFICACY    Dementia therapeutic agent, Muscarinic acetylcholine receptor partial agonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 139886-04-7
            PubChem: 47206762
            LigandBox: D05035
            NIKKAJI: J671.182K
ATOM        12
            1   N1y N    16.5200  -16.5200
            2   C1x C    16.5200  -17.9200
            3   C1x C    17.7324  -18.6200
            4   C2x C    18.9449  -17.9200
            5   C2y C    18.9449  -16.5200
            6   C1x C    17.7324  -15.8200
            7   C2b C    20.1760  -15.8090
            8   C1a C    15.3076  -15.8200
            9   N2b N    21.3812  -16.5047
            10  O2a O    22.5635  -15.8219
            11  C1a C    23.7575  -16.5112
            12  X   Cl   24.5000  -18.6900
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 1
///
ENTRY       D05036                      Drug
NAME        Milodistim (USAN/INN);
            Pixykine (TN)
FORMULA     C1336H2116N362O410S13
EXACT_MASS  30207.2225
MOL_WEIGHT  30226.1206
SEQUENCE    APARSPSPST QPWEHVNAIQ EALRLLDLSR DTAAEMNEEV EVISEMFDLQ EPTCLQTRLE
            LYKQGLRGSL TKLKGPLTMM ASHYKQHCPP TPETSCATQI ITFESFKENL KDFLLVIPFD
            CWEPVQEGGG GSGGGGGSAP MTQTTPLKTS WVDCSNMIDE IITHLKQPPL PLLDFNNLNG
            EDQDILMENN LRRPNLEAFN RAVKSLQDAS AIESILKNLL PCLPLATAAP TRHPIHIKDG
            DWNEFRRKLT FYLKTLENAQ AQQTTLSLAI F
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
EFFICACY    Antineutropenic, Hematopoietic stimulant
COMMENT     A recombinant fusion protein (GM-CSF [HSA:1440] [KO:K05423] /IL3 [HSA:3562] [KO:K04736])
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
            IL3RA (CD123) [HSA:3563] [KO:K04737]
DBLINKS     CAS: 137463-76-4
            PubChem: 47206763
///
ENTRY       D05037                      Drug
NAME        Trimetoquinol hydrochloride hydrate (JP18);
            Tretoquinol hydrate;
            Caluyon (TN)
FORMULA     C19H23NO5. HCl. H2O
EXACT_MASS  399.1449
MOL_WEIGHT  399.8658
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Therapeutic category: 2259
            ATC code: R03AC09 R03CC09
            Chemical structure group: DG01049
            Product (DG01049): D05037<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     PubChem: 47206764
            LigandBox: D05037
ATOM        27
            1   C8y C    35.5823  -28.1542
            2   C8y C    35.5823  -29.5500
            3   C8x C    36.7688  -30.2479
            4   C8y C    37.9552  -29.5500
            5   C8y C    37.9552  -28.1542
            6   C8x C    36.7688  -27.4563
            7   C1x C    39.1416  -30.2479
            8   C1x C    40.3979  -29.5500
            9   N1x N    40.3979  -28.1542
            10  C1y C    39.1416  -27.4563
            11  O1a O    34.3261  -27.4563
            12  O1a O    34.3261  -30.2479
            13  C1b C    39.1416  -26.0605
            14  C8y C    40.3979  -25.3626
            15  C8x C    41.5843  -26.0605
            16  C8y C    42.7707  -25.3626
            17  C8y C    42.7707  -23.9668
            18  C8y C    41.5843  -23.2689
            19  C8x C    40.3979  -23.9668
            20  O2a O    44.0269  -26.0605
            21  O2a O    41.5843  -21.8731
            22  O2a O    44.0269  -23.2689
            23  C1a C    42.8405  -21.1751
            24  C1a C    45.2134  -23.9668
            25  C1a C    44.0269  -27.4563
            26  X   Cl   48.4935  -26.8281
            27  O0  O    48.9820  -28.7125
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14   10  13 1 #Down
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   18  21 1
            24   17  22 1
            25   21  23 1
            26   22  24 1
            27   20  25 1
///
ENTRY       D05038                      Drug
NAME        Mimbane hydrochloride (USAN)
FORMULA     C20H26N2. HCl
EXACT_MASS  330.1863
MOL_WEIGHT  330.8948
EFFICACY    Analgesic
DBLINKS     CAS: 5560-73-6
            PubChem: 47206765
            LigandBox: D05038
            NIKKAJI: J244.712F
ATOM        23
            1   X   Cl   43.0434  -23.9351
            2   C8x C    29.2600  -23.1700
            3   C8x C    29.2600  -24.5700
            4   C8x C    30.4724  -25.2700
            5   C8y C    31.6849  -24.5700
            6   C8y C    31.6849  -23.1700
            7   C8x C    30.4724  -22.4700
            8   N4y N    33.0164  -25.0026
            9   C8y C    33.8393  -23.8700
            10  C8y C    33.0164  -22.7374
            11  C1y C    35.2316  -23.7237
            12  N1y N    35.8010  -22.4447
            13  C1x C    34.9781  -21.3121
            14  C1x C    33.5858  -21.4584
            15  C1x C    36.0545  -24.8563
            16  C1y C    37.4468  -24.7099
            17  C1y C    38.0163  -23.4310
            18  C1x C    37.1934  -22.2983
            19  C1x C    38.2697  -25.8425
            20  C1x C    39.6621  -25.6962
            21  C1x C    40.2315  -24.4172
            22  C1x C    39.4086  -23.2846
            23  C1a C    33.4475  -26.3294
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26    8  23 1
///
ENTRY       D05039                      Drug
NAME        Minaprine (USAN/INN);
            Cantor (TN)
FORMULA     C17H22N4O
EXACT_MASS  298.1794
MOL_WEIGHT  298.3828
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N06AX07
            Chemical structure group: DG00954
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 25905-77-5
            PubChem: 47206766
            ChEBI: 51038
            LigandBox: D05039
            NIKKAJI: J216.777H
ATOM        22
            1   C8y C     9.2400  -16.8000
            2   C8x C     9.2400  -18.2000
            3   C8y C    10.4524  -18.9000
            4   C8y C    11.6649  -18.2000
            5   N5x N    11.6649  -16.8000
            6   N5x N    10.4524  -16.1000
            7   C8y C     8.0276  -16.1000
            8   N1b N    12.8960  -18.9110
            9   C1a C    10.4524  -20.2998
            10  C8x C     8.0276  -14.7002
            11  C8x C     6.8151  -14.0002
            12  C8x C     5.6027  -14.7002
            13  C8x C     5.6027  -16.1000
            14  C8x C     6.8151  -16.8000
            15  C1b C    14.1012  -18.2153
            16  C1b C    15.2835  -18.8981
            17  N1y N    16.4775  -18.2088
            18  C1x C    17.6654  -18.8948
            19  C1x C    18.8779  -18.1949
            20  O2x O    18.8780  -16.7949
            21  C1x C    17.6901  -16.1089
            22  C1x C    16.4776  -16.8088
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     3   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
///
ENTRY       D05040                      Drug
NAME        Minaprine hydrochloride (USAN)
FORMULA     C17H22N4O. 2HCl
EXACT_MASS  370.1327
MOL_WEIGHT  371.3047
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N06AX07
            Chemical structure group: DG00954
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 25953-17-7
            PubChem: 47206767
            ChEBI: 51040
            LigandBox: D05040
ATOM        24
            1   C8y C    22.0775  -16.6400
            2   C8x C    22.0775  -18.0442
            3   C8y C    23.2935  -18.7463
            4   C8y C    24.5096  -18.0442
            5   N5x N    24.5096  -16.6400
            6   N5x N    23.2935  -15.9380
            7   C8y C    20.8615  -15.9380
            8   N1b N    25.7444  -18.7573
            9   C1a C    23.2935  -20.1503
            10  C8x C    20.8615  -14.5340
            11  C8x C    19.6454  -13.8319
            12  C8x C    18.4294  -14.5340
            13  C8x C    18.4294  -15.9380
            14  C8x C    19.6454  -16.6400
            15  C1b C    26.9532  -18.0596
            16  C1b C    28.1390  -18.7444
            17  N1y N    29.3366  -18.0530
            18  C1x C    30.5280  -18.7411
            19  C1x C    31.7441  -18.0391
            20  O2x O    31.7442  -16.6349
            21  C1x C    30.5528  -15.9469
            22  C1x C    29.3367  -16.6489
            23  X   Cl   34.5800  -19.1800
            24  X   Cl   34.5800  -19.1800
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     3   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
BRACKET     1    32.8300  -20.0200   32.8300  -18.3400
            1    35.4900  -18.3400   35.4900  -20.0200
            1  2
  ORIGINAL  1   23
  REPEAT    1   24
///
ENTRY       D05041                      Drug
NAME        Minaxolone (USAN/INN)
FORMULA     C25H43NO3
EXACT_MASS  405.3243
MOL_WEIGHT  405.6138
EFFICACY    Anesthetic
DBLINKS     CAS: 62571-87-3
            PubChem: 47206768
            LigandBox: D05041
            NIKKAJI: J19.045D
ATOM        29
            1   C1y C    24.1069  -19.4699
            2   C1y C    24.1069  -20.8652
            3   C1x C    25.3152  -21.5628
            4   C1y C    26.5236  -20.8652
            5   C1z C    26.5236  -19.4699
            6   C1x C    25.3152  -18.7723
            7   C1x C    27.7320  -21.5628
            8   C1x C    28.9403  -20.8652
            9   C1y C    28.9403  -19.4699
            10  C1y C    27.7320  -18.7723
            11  C1y C    30.1487  -18.7723
            12  C1z C    30.1487  -17.3770
            13  C1x C    28.9403  -16.6794
            14  C1y C    27.7320  -17.3770
            15  O1a O    22.8986  -21.5628
            16  N1c N    26.5256  -16.2620
            17  O2a O    22.8986  -18.7723
            18  C1a C    26.5236  -18.0746
            19  C1a C    30.1487  -15.9817
            20  C1a C    25.3352  -16.9495
            21  C1a C    26.5255  -14.8657
            22  C1b C    21.7072  -19.4603
            23  C1a C    20.5238  -18.7772
            24  C1x C    32.5735  -18.7723
            25  C1x C    32.5735  -17.3770
            26  C1y C    31.3611  -16.6770
            27  C5a C    31.3611  -15.2600
            28  C1a C    32.5727  -14.5605
            29  O5a O    30.1478  -14.5595
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1 #Down
            18   14  16 1 #Down
            19    1  17 1 #Up
            20    5  18 1 #Up
            21   12  19 1 #Up
            22   16  20 1
            23   16  21 1
            24   17  22 1
            25   22  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   12  26 1
            30   26  27 1 #Up
            31   27  28 1
            32   27  29 2
///
ENTRY       D05042                      Drug
NAME        Mineral oil (USP);
            Liquid paraffin (JP18);
            Balneol (TN)
REMARK      Therapeutic category: 7121
            ATC code: A06AA01
            Chemical structure group: DG00067
            Product (DG00067): D05042<JP>
            Product (mixture): D09218<JP>
EFFICACY    Laxative, Pharmaceutic aid (solvent)
DBLINKS     CAS: 8012-95-1
            PubChem: 47206769
///
ENTRY       D05043                      Drug
NAME        Light liquid paraffin (JP18);
            Mineral oil, light (NF)
REMARK      ATC code: A06AA01
            Chemical structure group: DG00067
            Product (DG00067): D05042<JP>
EFFICACY    Pharmaceutic aid (tablet and capsule lubricant, vehicle)
DBLINKS     PubChem: 47206770
///
ENTRY       D05044                      Drug
NAME        Minocromil (USAN/INN)
FORMULA     C18H16N2O6
EXACT_MASS  356.1008
MOL_WEIGHT  356.3294
EFFICACY    Antiallergic (prophylactic)
COMMENT     Cromoglicic acid derivative
DBLINKS     CAS: 85118-44-1
            PubChem: 47206771
            ChEBI: 188686
            LigandBox: D05044
            NIKKAJI: J32.859F
ATOM        26
            1   C8y C    14.9800  -16.1700
            2   C8x C    14.9800  -14.7700
            3   C8y C    16.1700  -14.0700
            4   C8y C    17.4300  -14.7700
            5   C8y C    17.4300  -16.1700
            6   O2x O    16.1700  -16.8700
            7   C8x C    18.6200  -14.0700
            8   C8y C    19.8100  -14.7700
            9   C8y C    19.8100  -16.1700
            10  C8y C    18.6200  -16.8700
            11  C8y C    21.0700  -14.0700
            12  C8x C    22.2600  -14.7700
            13  C8y C    22.2600  -16.1700
            14  N5x N    21.0700  -16.8700
            15  O5x O    16.1700  -12.6700
            16  C6a C    13.7900  -16.8700
            17  O6a O    12.6000  -16.1700
            18  O6a O    13.7900  -18.2700
            19  C1b C    18.6200  -18.2700
            20  N1b N    21.0700  -12.6700
            21  C1a C    22.2600  -11.9700
            22  C6a C    23.4500  -16.8700
            23  O6a O    24.6400  -16.1700
            24  O6a O    23.4500  -18.2700
            25  C1b C    17.4047  -18.9651
            26  C1a C    16.2163  -18.2723
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    3  15 2
            18    1  16 1
            19   16  17 1
            20   16  18 2
            21   10  19 1
            22   11  20 1
            23   20  21 1
            24   13  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   25  26 1
///
ENTRY       D05045                      Drug
NAME        Minocycline (USAN/INN)
FORMULA     C23H27N3O7
EXACT_MASS  457.1849
MOL_WEIGHT  457.4764
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C07225
            ATC code: A01AB23 D10AF07 J01AA08
            Chemical structure group: DG00009
            Product (DG00009): D00850<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 10118-90-8
            PubChem: 47206772
            ChEBI: 50694
            PDB-CCD: MIY
            LigandBox: D05045
            NIKKAJI: J8.983D
ATOM        33
            1   C1y C    26.3415  -16.6525
            2   C1z C    26.3532  -18.0327
            3   C1y C    27.5286  -15.9507
            4   C1x C    25.1309  -15.9800
            5   C2y C    25.1718  -18.7462
            6   C5x C    27.5578  -18.7110
            7   O1a O    26.3532  -19.4305
            8   C2y C    28.7975  -16.6291
            9   N1c N    27.5110  -14.5531
            10  C1y C    23.9437  -16.6876
            11  C2y C    23.9671  -18.0678
            12  O1a O    25.1952  -20.1440
            13  C2y C    28.7450  -18.0093
            14  O5x O    27.5695  -20.1146
            15  O1a O    29.9322  -15.9215
            16  C1a C    28.7158  -13.8396
            17  C1a C    26.2947  -13.8689
            18  C1x C    22.7331  -16.0092
            19  C5x C    22.7740  -18.7872
            20  C5a C    29.9615  -18.6993
            21  C8y C    21.5402  -16.7227
            22  C8y C    21.5634  -18.1146
            23  O5x O    22.7274  -20.1848
            24  N1a N    31.1661  -17.9859
            25  O5a O    29.9790  -20.0972
            26  C8y C    20.3120  -16.0443
            27  C8y C    20.3705  -18.8398
            28  C8x C    19.1190  -16.7695
            29  N1c N    20.2886  -14.6467
            30  C8x C    19.1424  -18.1672
            31  O1a O    20.3997  -20.2434
            32  C1a C    21.4875  -13.9272
            33  C1a C    19.0663  -13.9683
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33    8  13 2
            34   10  11 1
            35   21  22 2
            36   28  30 1
///
ENTRY       D05046                      Drug
NAME        Mioflazine hydrochloride (USAN)
FORMULA     C29H30Cl2F2N4O2. 2HCl. H2O
EXACT_MASS  664.1353
MOL_WEIGHT  666.4141
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 79467-24-6
            PubChem: 47206773
            LigandBox: D05046
ATOM        42
            1   X   Cl   42.4781  -17.0769
            2   O0  O    42.8279  -19.5957
            3   C8x C    22.7500  -20.2300
            4   C8y C    22.7500  -21.6300
            5   C8x C    23.9624  -22.3300
            6   C8x C    25.1749  -21.6300
            7   C8y C    25.1749  -20.2300
            8   C8x C    23.9624  -19.5300
            9   C8x C    27.5997  -21.6300
            10  C8y C    27.5997  -20.2300
            11  C1c C    26.3873  -19.5300
            12  C8x C    28.8122  -22.3300
            13  C8y C    30.0246  -21.6300
            14  C8x C    30.0246  -20.2300
            15  C8x C    28.8122  -19.5300
            16  X   F    21.5376  -22.3300
            17  X   F    31.2411  -22.3323
            18  C1b C    26.3873  -18.1300
            19  C1b C    27.6018  -17.4288
            20  C1b C    28.7983  -18.1198
            21  N1y N    29.9851  -17.4346
            22  C1x C    31.1766  -18.1228
            23  C1x C    32.3891  -17.4229
            24  N1y N    32.3893  -16.0229
            25  C1x C    31.1978  -15.3348
            26  C1y C    29.9853  -16.0346
            27  C5a C    28.7521  -15.3222
            28  N1a N    27.5497  -16.0162
            29  O5a O    28.7524  -13.9301
            30  C1b C    33.6141  -15.3158
            31  C5a C    34.8220  -16.0132
            32  N1b N    36.0032  -15.3313
            33  O5a O    34.8223  -17.4296
            34  C8y C    37.1975  -16.0211
            35  C8y C    37.1975  -17.4297
            36  C8x C    38.4099  -18.1298
            37  C8x C    39.6224  -17.4298
            38  C8x C    39.6224  -16.0212
            39  C8y C    38.4100  -15.3211
            40  X   Cl   35.9645  -18.1418
            41  X   Cl   38.4102  -13.9301
            42  X   Cl   42.4781  -17.0769
BOND        42
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     9  10 1
            8    10  11 1
            9     7  11 1
            10    9  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   10  15 2
            15    4  16 1
            16   13  17 1
            17   11  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   24  30 1
            31   30  31 1
            32   31  32 1
            33   31  33 2
            34   32  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   34  39 1
            41   35  40 1
            42   39  41 1
BRACKET     1    40.8100  -17.9900   40.8100  -15.9600
            1    43.4000  -15.9600   43.4000  -17.9900
            1  2
  ORIGINAL  1    1
  REPEAT    1   42
///
ENTRY       D05048                      Drug
NAME        Mirfentanil hydrochloride (USAN)
FORMULA     C22H24N4O2. HCl
EXACT_MASS  412.1666
MOL_WEIGHT  412.9125
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 119413-53-5
            PubChem: 47206775
            LigandBox: D05048
ATOM        29
            1   X   Cl   28.9801  -26.0360
            2   N5x N    17.1095  -27.7218
            3   C8x C    17.1095  -29.1266
            4   C8x C    18.3261  -29.8290
            5   N5x N    19.5427  -29.1266
            6   C8y C    19.5427  -27.7218
            7   C8x C    18.3261  -27.0194
            8   N1c N    20.7781  -27.0083
            9   C1y C    21.9874  -27.7064
            10  C1x C    21.9878  -29.1262
            11  C1x C    23.2046  -29.8283
            12  N1y N    24.4210  -29.1255
            13  C1x C    24.4205  -27.7056
            14  C1x C    23.2038  -27.0036
            15  C1b C    25.6334  -29.8250
            16  C1b C    26.8293  -29.1339
            17  C8y C    28.0229  -29.8225
            18  C8x C    28.0235  -31.2335
            19  C8x C    29.2404  -31.9355
            20  C8x C    30.4566  -31.2326
            21  C8x C    30.4561  -29.8215
            22  C8x C    29.2393  -29.1196
            23  C5a C    20.7778  -25.6147
            24  O5a O    19.5493  -24.9055
            25  C8y C    21.9824  -24.9188
            26  O2x O    23.0828  -25.7511
            27  C8x C    24.2098  -24.9579
            28  C8x C    23.8036  -23.6410
            29  C8x C    22.4257  -23.6205
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24    8  23 1
            25   23  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   25  29 2
///
ENTRY       D05049                      Drug
NAME        Mirincamycin hydrochloride (USAN)
FORMULA     C19H35ClN2O5S. HCl
EXACT_MASS  474.1722
MOL_WEIGHT  475.4705
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
EFFICACY    Antibacterial, Antimalarial, Protein biosynthesis inhibitor
COMMENT     Lincosamide
TARGET      50S ribosomal subunit
DBLINKS     CAS: 8063-91-0
            PubChem: 47206776
            LigandBox: D05049
            NIKKAJI: J244.757F
ATOM        29
            1   C1y C    28.7346  -15.8371
            2   C1y C    28.7346  -17.2485
            3   C1y C    27.5349  -17.9542
            4   C1y C    26.2646  -17.2485
            5   C1y C    26.2646  -15.8371
            6   O2x O    27.5349  -15.1314
            7   C1c C    25.0650  -15.1314
            8   O1a O    25.0650  -17.9542
            9   O1a O    27.5349  -19.3655
            10  O1a O    29.9343  -17.9542
            11  N1b N    23.8652  -15.8371
            12  C1c C    25.0650  -13.7200
            13  S2a S    29.9343  -15.1314
            14  C1a C    31.1339  -15.8371
            15  C1a C    26.2646  -13.0143
            16  X   Cl   23.8652  -13.0143
            17  C5a C    22.6598  -15.1544
            18  C1y C    21.4670  -15.8563
            19  O5a O    22.6482  -13.7517
            20  C1x C    20.3424  -15.0206
            21  C1y C    19.1970  -15.8312
            22  C1x C    19.6139  -17.1711
            23  N1x N    21.0171  -17.1886
            24  C1b C    17.9818  -15.1296
            25  C1b C    16.7666  -15.8312
            26  C1b C    15.5785  -15.1456
            27  C1b C    14.3728  -15.8422
            28  C1a C    13.1862  -15.1576
            29  X   Cl   35.2800  -16.0300
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     4   8 1 #Up
            9     3   9 1 #Up
            10    2  10 1 #Down
            11    7  11 1
            12    7  12 1
            13    1  13 1 #Down
            14   13  14 1
            15   12  15 1
            16   12  16 1 #Down
            17   11  17 1
            18   18  17 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
///
ENTRY       D05050                      Drug
NAME        Mirisetron maleate (USAN)
FORMULA     C24H31N3O2. C4H4O4
EXACT_MASS  509.2526
MOL_WEIGHT  509.594
EFFICACY    Antianxiety
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
DBLINKS     CAS: 148611-75-0
            PubChem: 47206777
            LigandBox: D05050
ATOM        37
            1   C1x C    31.6366  -26.1449
            2   C1x C    30.9978  -27.2398
            3   C1y C    32.5491  -25.8254
            4   C1y C    32.2753  -26.7379
            5   N1y N    31.5911  -24.8215
            6   C1x C    34.0094  -25.8254
            7   C1x C    33.9637  -26.7379
            8   C1y C    35.2412  -27.3310
            9   N1b N    36.2908  -28.1067
            10  C5a C    37.5683  -28.1067
            11  O5a O    38.2070  -29.2018
            12  C8y C    38.2070  -26.9661
            13  C8x C    39.5538  -26.9477
            14  N4y N    40.2220  -25.7565
            15  C8y C    39.5234  -24.5818
            16  C8y C    38.1766  -24.5991
            17  C8y C    37.5084  -25.7913
            18  C1y C    41.6041  -25.7914
            19  O5x O    36.1385  -25.7401
            20  C1x C    42.2456  -27.0388
            21  C1x C    43.6120  -27.0026
            22  C1x C    44.3243  -25.8362
            23  C1x C    43.6826  -24.5904
            24  C1x C    42.3164  -24.5552
            25  C8x C    40.1916  -23.3895
            26  C8x C    39.4931  -22.2147
            27  C8x C    38.1462  -22.1625
            28  C8x C    37.4781  -23.4243
            29  C1a C    30.8577  -23.6315
            30  C2b C    50.4987  -24.9603
            31  C2b C    48.6935  -24.9603
            32  C6a C    48.0686  -26.1407
            33  C6a C    51.1235  -26.1407
            34  O6a O    48.6935  -27.3210
            35  O6a O    50.4987  -27.3210
            36  O6a O    52.5121  -26.1407
            37  O6a O    46.7494  -26.1407
BOND        40
            1     3   6 1
            2     4   7 1
            3     9  10 1
            4     6   8 1
            5    10  11 2
            6     8   9 1
            7    10  12 1
            8     4   5 1
            9     7   8 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    3   5 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 1
            20   14  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   18  24 1
            28   15  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   16  28 1
            33    5  29 1
            34   30  31 2
            35   31  32 1
            36   30  33 1
            37   32  34 2
            38   33  35 1
            39   33  36 2
            40   32  37 1
///
ENTRY       D05051                      Drug
NAME        Mirostipen (USAN/INN)
FORMULA     C380H612N112O112S9
EXACT_MASS  8824.3123
MOL_WEIGHT  8830.1935
SEQUENCE    MDRFHATSAD CCISYTPRSI PCSLLESYFE TNSECSKPGV IFLTKKGRRF CANPSDKQVQ
            VCMRMLKLDT RIKTRKN (Disulfide bridge: 11-35, 12-51, 22-62)
  TYPE      Peptide
EFFICACY    Myeloprotectant
DBLINKS     CAS: 244130-01-6
            PubChem: 47206778
///
ENTRY       D05052                      Drug
NAME        Misonidazole (USAN/INN)
FORMULA     C7H11N3O4
EXACT_MASS  201.075
MOL_WEIGHT  201.1799
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal (trichomonas)
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 13551-87-6
            PubChem: 47206779
            LigandBox: D05052
            NIKKAJI: J2.739A
ATOM        14
            1   N5x N    12.7400  -23.3800
            2   C8x C    13.1600  -24.7100
            3   C8x C    14.5600  -24.7100
            4   N4y N    14.9800  -23.3800
            5   C8y C    13.8600  -22.5400
            6   N2b N    13.8600  -21.1400 #+
            7   O3a O    15.2600  -20.2300 #-
            8   O3a O    12.5300  -20.3000
            9   C1b C    16.1700  -22.6800
            10  C1c C    17.3600  -23.3800
            11  C1b C    18.5500  -22.6800
            12  O1a O    17.3600  -24.7800
            13  O2a O    19.7400  -23.3800
            14  C1a C    20.9300  -22.6800
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     6   7 1
            8     6   8 2
            9     9  10 1
            10    9   4 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
///
ENTRY       D05053                      Drug
NAME        Mitemcinal fumarate (USAN)
FORMULA     (C40H69NO12)2. C4H4O4
EXACT_MASS  1626.9749
MOL_WEIGHT  1628.0229
EFFICACY    Prokinetic, Motilin receptor agonist
COMMENT     Erythromycin derivative
            Treatment of gastroparesis, Gastroesophageal reflux disease
TARGET      MLNR [HSA:2862] [KO:K05266]
DBLINKS     CAS: 154802-96-7
            PubChem: 47206780
            LigandBox: D05053
ATOM        114
            1   C6a C    41.2145  -35.0262
            2   C2b C    42.4200  -35.7249
            3   O6a O    40.0091  -35.7249
            4   O6a O    41.2145  -33.6345
            5   C2b C    43.6311  -35.0262
            6   C6a C    44.8365  -35.7249
            7   O6a O    46.0419  -35.0262
            8   O6a O    44.8365  -37.1166
            9   C1z C    27.6102  -30.3642
            10  C1y C    27.6102  -31.7590
            11  C2y C    30.0513  -31.7590
            12  C1y C    30.0513  -30.3642
            13  C5x C    28.7959  -29.6667
            14  C1a C    27.9590  -33.5724
            15  C1z C    30.0513  -34.5488
            16  C1x C    31.2369  -33.8513
            17  C2y C    31.2369  -32.4565
            18  O7x O    26.4246  -32.4565
            19  C7x C    26.4246  -33.8513
            20  C1y C    27.6102  -34.5488
            21  C1y C    27.6102  -35.9436
            22  C1y C    28.7959  -36.6411
            23  C1y C    30.0513  -35.9436
            24  C1a C    31.2369  -29.6667
            25  C1b C    26.4246  -31.0616
            26  C1a C    31.2369  -35.2463
            27  C1a C    28.7959  -38.0359
            28  O5x O    28.7959  -28.2719
            29  C1a C    26.4246  -29.6667
            30  O2a O    26.4246  -36.6411
            31  O2a O    31.2369  -36.6411
            32  C1a C    32.4225  -31.7590
            33  O2a O    27.6102  -28.7601
            34  O6a O    25.2390  -34.5488
            35  O2x O    29.4236  -33.2934
            36  C1y C    32.4923  -37.3386
            37  C1y C    32.4923  -38.7334
            38  C1y C    33.6779  -39.4309
            39  C1x C    34.8636  -38.7334
            40  C1y C    34.8636  -37.3386
            41  O2x O    33.6779  -36.6411
            42  C1a C    36.0744  -36.6460
            43  C1y C    26.4360  -38.0359
            44  C1x C    25.2953  -38.7481
            45  C1z C    25.2366  -40.1429
            46  C1y C    26.4502  -40.8305
            47  C1y C    27.6610  -40.1183
            48  O2x O    27.6496  -38.7234
            49  O2a O    24.0426  -40.8453
            50  C1a C    28.8933  -40.8164
            51  C1a C    22.8289  -40.1576
            52  C1a C    25.2109  -31.7492
            53  O1a O    26.4617  -42.2037
            54  N1c N    33.6783  -40.8098
            55  C1c C    34.9103  -41.5211
            56  C1a C    32.4967  -41.4925
            57  C1a C    36.1126  -40.8269
            58  C1a C    34.9102  -42.9004
            59  O1a O    31.2628  -39.4371
            60  C1a C    25.2366  -41.9545
            61  C1a C    26.4299  -27.9693
            62  C1z C    27.6102  -30.3642
            63  C1y C    27.6102  -31.7590
            64  O7x O    26.4246  -32.4565
            65  C7x C    26.4246  -33.8513
            66  C1y C    27.6102  -34.5488
            67  C1a C    27.9590  -33.5724
            68  C1y C    27.6102  -35.9436
            69  C1y C    28.7959  -36.6411
            70  C1y C    30.0513  -35.9436
            71  C1z C    30.0513  -34.5488
            72  C1x C    31.2369  -33.8513
            73  C2y C    31.2369  -32.4565
            74  C2y C    30.0513  -31.7590
            75  C1y C    30.0513  -30.3642
            76  C5x C    28.7959  -29.6667
            77  O5x O    28.7959  -28.2719
            78  C1a C    31.2369  -29.6667
            79  O2x O    29.4236  -33.2934
            80  C1a C    32.4225  -31.7590
            81  C1a C    31.2369  -35.2463
            82  O2a O    31.2369  -36.6411
            83  C1y C    32.4923  -37.3386
            84  C1y C    32.4923  -38.7334
            85  C1y C    33.6779  -39.4309
            86  C1x C    34.8636  -38.7334
            87  C1y C    34.8636  -37.3386
            88  O2x O    33.6779  -36.6411
            89  C1a C    36.0744  -36.6460
            90  N1c N    33.6783  -40.8098
            91  C1c C    34.9103  -41.5211
            92  C1a C    36.1126  -40.8269
            93  C1a C    34.9102  -42.9004
            94  C1a C    32.4967  -41.4925
            95  O1a O    31.2628  -39.4371
            96  C1a C    28.7959  -38.0359
            97  O2a O    26.4246  -36.6411
            98  C1y C    26.4360  -38.0359
            99  C1x C    25.2953  -38.7481
            100 C1z C    25.2366  -40.1429
            101 C1y C    26.4502  -40.8305
            102 C1y C    27.6610  -40.1183
            103 O2x O    27.6496  -38.7234
            104 C1a C    28.8933  -40.8164
            105 O1a O    26.4617  -42.2037
            106 O2a O    24.0426  -40.8453
            107 C1a C    22.8289  -40.1576
            108 C1a C    25.2366  -41.9545
            109 O6a O    25.2390  -34.5488
            110 C1b C    26.4246  -31.0616
            111 C1a C    25.2109  -31.7492
            112 C1a C    26.4246  -29.6667
            113 O2a O    27.6102  -28.7601
            114 C1a C    26.4299  -27.9693
BOND        119
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9    11  12 1
            10   12  13 1
            11    9  13 1
            12   15  16 1
            13   16  17 1
            14   11  17 2
            15   10  18 1
            16   18  19 1
            17   19  20 1
            18   20  14 1 #Down
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   15  23 1
            23   12  24 1 #Up
            24   10  25 1 #Up
            25   15  26 1 #Up
            26   22  27 1 #Up
            27   13  28 2
            28    9  29 1 #Down
            29   21  30 1 #Down
            30   23  31 1 #Down
            31   17  32 1
            32    9  33 1 #Up
            33   19  34 2
            34   11  35 1
            35   15  35 1
            36   36  31 1 #Down
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   36  41 1
            43   40  42 1 #Down
            44   43  30 1 #Down
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   43  48 1
            51   45  49 1 #Down
            52   47  50 1 #Up
            53   49  51 1
            54   25  52 1
            55   46  53 1 #Down
            56   38  54 1 #Down
            57   54  55 1
            58   54  56 1
            59   55  57 1
            60   55  58 1
            61   37  59 1 #Up
            62   45  60 1 #Up
            63   33  61 1
            64   62  63 1
            65   74  75 1
            66   75  76 1
            67   62  76 1
            68   71  72 1
            69   72  73 1
            70   74  73 2
            71   63  64 1
            72   64  65 1
            73   65  66 1
            74   66  67 1 #Down
            75   66  68 1
            76   68  69 1
            77   69  70 1
            78   71  70 1
            79   75  78 1 #Up
            80   63 110 1 #Up
            81   71  81 1 #Up
            82   69  96 1 #Up
            83   76  77 2
            84   62 112 1 #Down
            85   68  97 1 #Down
            86   70  82 1 #Down
            87   73  80 1
            88   62 113 1 #Up
            89   65 109 2
            90   74  79 1
            91   71  79 1
            92   83  82 1 #Down
            93   83  84 1
            94   84  85 1
            95   85  86 1
            96   86  87 1
            97   87  88 1
            98   83  88 1
            99   87  89 1 #Down
            100  98  97 1 #Down
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 101 102 1
            105 102 103 1
            106  98 103 1
            107 100 106 1 #Down
            108 102 104 1 #Up
            109 106 107 1
            110 110 111 1
            111 101 105 1 #Down
            112  85  90 1 #Down
            113  90  91 1
            114  90  94 1
            115  91  92 1
            116  91  93 1
            117  84  95 1 #Up
            118 100 108 1 #Up
            119 113 114 1
BRACKET     1    20.7200  -43.5400   20.7200  -27.2300
            1    38.0100  -27.2300   38.0100  -43.5400
            1  2
  ORIGINAL  1    9  10  18  19  20  14  21  22  23  15  16  17  11  12  13  28
            1   24  35  32  26  31  36  37  38  39  40  41  42  54  55  57  58
            1   56  59  27  30  43  44  45  46  47  48  50  53  49  51  60  34
            1   25  52  29  33  61
  REPEAT    1   62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77
            1   78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93
            1   94  95  96  97  98  99 100 101 102 103 104 105 106 107 108 109
            1  110 111 112 113 114
///
ENTRY       D05054                      Drug
NAME        Mitindomide (USAN/INN)
FORMULA     C14H12N2O4
EXACT_MASS  272.0797
MOL_WEIGHT  272.2561
EFFICACY    Antineoplastic
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 10403-51-7
            PubChem: 47206781
            LigandBox: D05054
            NIKKAJI: J32.885E
ATOM        20
            1   C1y C    26.7400  -26.6700
            2   C2x C    26.7400  -25.2700
            3   C1y C    27.9300  -27.3700
            4   C2x C    27.4400  -26.4600
            5   C1y C    26.2500  -28.6300
            6   C1y C    28.6300  -28.6300
            7   C1y C    27.4400  -27.9300
            8   C1y C    25.4800  -27.4400
            9   C5x C    24.1500  -27.7900
            10  N1x N    24.0800  -29.1900
            11  C5x C    25.3400  -29.6800
            12  C1y C    29.8900  -27.9300
            13  C1y C    29.1900  -26.6700
            14  C5x C    31.2900  -27.6500
            15  N1x N    31.5000  -26.2500
            16  C5x C    30.1700  -25.6200
            17  O5x O    29.8900  -24.2200
            18  O5x O    32.3400  -28.6300
            19  O5x O    25.6900  -31.0100
            20  O5x O    23.0300  -26.8800
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   6 1
            5     4   7 1
            6     5   7 1
            7     6   7 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11   5 1
            12    8   5 1
            13    1   8 1
            14    6  12 1
            15   12  13 1
            16    3  13 1
            17   12  14 1
            18   14  15 1
            19   15  16 1
            20   13  16 1
            21   16  17 2
            22   14  18 2
            23   11  19 2
            24    9  20 2
///
ENTRY       D05055                      Drug
NAME        Mitocarcin (USAN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 11056-14-7
            PubChem: 47206782
///
ENTRY       D05056                      Drug
NAME        Mitocromin (USAN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 11043-98-4
            PubChem: 47206783
///
ENTRY       D05057                      Drug
NAME        Mitogillin (USAN/INN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 1403-99-2
            PubChem: 47206784
///
ENTRY       D05058                      Drug
NAME        Mitomalcin (USAN/INN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 11043-99-5
            PubChem: 47206785
///
ENTRY       D05059                      Drug
NAME        Mitosper (USAN/INN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 11056-15-8
            PubChem: 47206786
///
ENTRY       D05060                      Drug
NAME        Mitratapide (USAN/INN)
FORMULA     C36H41ClN8O4S
EXACT_MASS  716.266
MOL_WEIGHT  717.2799
EFFICACY    Antiobesity (veterinary)
COMMENT     Management of obesity in dogs
TARGET      MTTP [HSA:4547] [KO:K14463]
DBLINKS     CAS: 179602-65-4
            PubChem: 47206787
            LigandBox: D05060
ATOM        50
            1   C8x C    16.4500  -23.8000
            2   C8y C    16.4500  -25.2000
            3   C8x C    17.6624  -25.9000
            4   C8x C    18.8749  -25.2000
            5   C8y C    18.8749  -23.8000
            6   C8x C    17.6624  -23.1000
            7   N1y N    20.1060  -23.0890
            8   C1x C    21.3112  -23.7847
            9   C1x C    22.5235  -23.0846
            10  N1y N    22.5235  -21.6846
            11  C1x C    21.3183  -20.9889
            12  C1x C    20.1059  -21.6890
            13  C8y C    23.7414  -20.9812
            14  C8x C    24.9534  -21.6807
            15  C8x C    26.1657  -20.9806
            16  C8y C    26.1655  -19.5806
            17  C8x C    24.9536  -18.8810
            18  C8x C    23.7412  -19.5812
            19  O2a O    27.3801  -18.8791
            20  C1b C    28.5940  -19.5796
            21  C1y C    29.7720  -18.8992
            22  N4y N    15.2376  -25.9000
            23  C8y C    14.1018  -25.1135
            24  N4y N    13.0066  -25.9522
            25  N5x N    13.4658  -27.2530
            26  C8x C    14.8449  -27.2182
            27  C1c C    11.7942  -25.2522
            28  C1b C    10.5817  -25.9522
            29  C1a C    11.7937  -23.8704
            30  C1a C     9.3684  -25.2516
            31  O5x O    14.0684  -23.7300
            32  O2x O    30.9119  -19.6810
            33  C1z C    32.0040  -18.8370
            34  O2x O    31.5388  -17.5375
            35  C1x C    30.1592  -17.5785
            36  C8y C    32.9939  -19.8269
            37  C1b C    32.9939  -17.8470
            38  C8x C    32.9939  -21.2269
            39  C8x C    34.2064  -21.9269
            40  C8y C    35.4188  -21.2269
            41  C8x C    35.4188  -19.8269
            42  C8x C    34.2064  -19.1269
            43  X   Cl   36.6248  -21.9231
            44  S2a S    34.3939  -17.8470
            45  C8y C    35.0865  -16.6472
            46  N5x N    36.4700  -16.6493
            47  N5x N    36.8973  -15.3347
            48  C8x C    35.7792  -14.5221
            49  N4y N    34.6608  -15.3344
            50  C1a C    33.3184  -14.8976
BOND        56
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   21  20 1 #Down
            24    2  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   22  26 1
            30   24  27 1
            31   27  28 1
            32   27  29 1 #Up
            33   28  30 1
            34   23  31 2
            35   21  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   21  35 1
            40   33  36 1 #Up
            41   33  37 1 #Down
            42   36  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   36  42 1
            48   40  43 1
            49   37  44 1
            50   44  45 1
            51   45  46 2
            52   46  47 1
            53   47  48 2
            54   48  49 1
            55   45  49 1
            56   49  50 1
///
ENTRY       D05061                      Drug
NAME        Mitumomab (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      GD3 [GL:G00113]
DBLINKS     CAS: 216503-58-1
            PubChem: 47206788
///
ENTRY       D05062                      Drug
NAME        Mivobulin isethionate (USAN)
FORMULA     C17H19N5O2. C2H6O4S
EXACT_MASS  451.1526
MOL_WEIGHT  451.4967
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 126268-81-3
            PubChem: 47206789
            LigandBox: D05062
            NIKKAJI: J1.868.485C
ATOM        31
            1   C8y C    10.3600  -13.7900
            2   N5x N    10.3600  -15.1900
            3   C8y C    11.5724  -15.8900
            4   C8y C    12.7849  -15.1900
            5   C8y C    12.7849  -13.7900
            6   C8x C    11.5724  -13.0900
            7   N2x N    13.9973  -15.8900
            8   C2y C    15.2097  -15.1900
            9   C1y C    15.2097  -13.7900
            10  N1x N    13.9973  -13.0900
            11  C8y C    16.4073  -15.8815
            12  N1a N    11.5724  -17.2898
            13  N1b N     9.1476  -13.0900
            14  C7a C     7.9521  -13.7804
            15  O7a O     6.7647  -13.0949
            16  O6a O     7.9520  -15.1897
            17  C1b C     5.5735  -13.7829
            18  C1a C     4.3840  -13.0962
            19  C8x C    16.4073  -17.2897
            20  C8x C    17.6198  -17.9897
            21  C8x C    18.8322  -17.2897
            22  C8x C    18.8322  -15.8815
            23  C8x C    17.6197  -15.1815
            24  C1a C    16.4073  -13.0985
            25  C1b C    23.8218  -15.4608
            26  S4a S    25.2156  -15.4542
            27  O1d O    25.2092  -14.0604
            28  O1d O    26.6094  -15.4542
            29  O1d O    25.2092  -16.8544
            30  C1b C    23.1000  -14.2243
            31  O1a O    21.7135  -14.2310
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13    3  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   11  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   11  23 1
            26    9  24 1 #Up
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   26  29 2
            31   25  30 1
            32   30  31 1
///
ENTRY       D05063                      Drug
NAME        Mixidine (USAN/INN)
FORMULA     C15H22N2O2
EXACT_MASS  262.1681
MOL_WEIGHT  262.3474
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 27737-38-8
            PubChem: 47206790
            LigandBox: D05063
            NIKKAJI: J10.408F
ATOM        19
            1   C8y C    28.5169  -17.0538
            2   C8y C    28.5169  -18.4573
            3   C8x C    29.7324  -19.1591
            4   C8x C    30.9479  -18.4573
            5   C8y C    30.9479  -17.0538
            6   C8x C    29.7324  -16.3521
            7   O2a O    27.3015  -16.3521
            8   O2a O    27.3015  -19.1591
            9   C1a C    26.1030  -18.4670
            10  C1a C    26.1030  -17.0442
            11  C1b C    32.1821  -16.3410
            12  C1b C    33.3904  -17.0385
            13  N2b N    34.5756  -16.3540
            14  C2y C    35.7726  -17.0450
            15  C1x C    36.1642  -18.3969
            16  C1x C    37.5728  -18.4361
            17  C1x C    38.0454  -17.1086
            18  N1y N    36.9289  -16.2489
            19  C1a C    36.9677  -14.8624
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     8   9 1
            10    7  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
            20   18  19 1
///
ENTRY       D05064                      Drug
NAME        Modaline sulfate (USAN)
FORMULA     C10H15N3. H2SO4
EXACT_MASS  275.094
MOL_WEIGHT  275.3247
EFFICACY    Antidepressant
DBLINKS     CAS: 2856-75-9
            PubChem: 47206791
            LigandBox: D05064
ATOM        18
            1   N5x N     2.0300   -5.1100
            2   C8x C     2.0300   -6.5100
            3   C8x C     3.2424   -7.2100
            4   N5x N     4.4549   -6.5100
            5   C8y C     4.4549   -5.1100
            6   C8y C     3.2424   -4.4100
            7   N1y N     5.6860   -4.3990
            8   C1x C     6.8912   -5.0947
            9   C1x C     8.1035   -4.3946
            10  C1x C     8.1035   -2.9946
            11  C1x C     6.8983   -2.2989
            12  C1x C     5.6859   -2.9990
            13  C1a C     3.2424   -3.0102
            14  S4a S    11.9213   -5.2802
            15  O1d O    11.9213   -3.8811
            16  O1d O    11.9213   -6.6793
            17  O1d O    10.5221   -5.2802
            18  O1d O    13.3204   -5.2802
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    6  13 1
            15   14  15 2
            16   14  16 2
            17   14  17 1
            18   14  18 1
///
ENTRY       D05065                      Drug
NAME        Modecainide (USAN/INN)
FORMULA     C22H28N2O3
EXACT_MASS  368.21
MOL_WEIGHT  368.4693
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 81329-71-7
            PubChem: 47206792
            LigandBox: D05065
            NIKKAJI: J388.667K
ATOM        27
            1   C8y C     7.6300  -16.5200
            2   C8y C     7.6300  -15.1200
            3   C8x C     8.8200  -14.4200
            4   C8x C    10.0800  -15.1200
            5   C8y C    10.0800  -16.5200
            6   C8x C     8.8200  -17.2200
            7   O2a O     6.4400  -17.2200
            8   C1a C     5.2500  -16.5200
            9   O1a O     6.4400  -14.4200
            10  C5a C    11.2700  -17.2200
            11  N1b N    12.4600  -16.5200
            12  O5a O    11.2700  -18.6200
            13  C8y C    13.6781  -17.2101
            14  C8x C    13.6197  -18.6194
            15  C8x C    14.9079  -19.3094
            16  C8x C    16.1145  -18.5994
            17  C8x C    16.1029  -17.1901
            18  C8y C    14.8847  -16.5001
            19  C1b C    14.9437  -15.1205
            20  C1b C    16.1584  -14.4863
            21  C1y C    17.3499  -15.2435
            22  C1x C    17.3597  -16.6582
            23  C1x C    18.4712  -17.4092
            24  C1x C    19.7123  -16.7614
            25  C1x C    19.7726  -15.3467
            26  N1y N    18.5911  -14.5957
            27  C1a C    18.6499  -13.2303
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   9 1
            10    5  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 1
///
ENTRY       D05066                      Drug
NAME        Molgramostim (USAN/INN)
FORMULA     C639H1007N171O196S8
EXACT_MASS  14468.1853
MOL_WEIGHT  14477.381
SEQUENCE    APARSPSPST QPWEHVNAIQ EARRLLNLSR DTAAEMNETV EVISEMFDLQ EPTCLQTRLE
            LYKQGLRGSL TKLKGPLTMM ASHYKQHCPP TPETSCATQI ITFESFKENL KDFLLVIPFD
            CWEPVQE
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01782  Granulocyte macrophage colony-stimulating factors (GM-CSF)
REMARK      ATC code: L03AA03
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte-macrophage colony stimulating factor (GM-CSF)
COMMENT     Recombinant GM-CSF [HSA:1437] [KO:K05427]
TARGET      CSF2RA (GMCSFR, CD116) [HSA:1438] [KO:K05066]
DBLINKS     CAS: 99283-10-0
            PubChem: 47206793
///
ENTRY       D05067                      Drug
NAME        Molinazone (USAN/INN)
FORMULA     C11H12N4O2
EXACT_MASS  232.096
MOL_WEIGHT  232.2386
EFFICACY    Analgesic
DBLINKS     CAS: 5581-46-4
            PubChem: 47206794
            LigandBox: D05067
            NIKKAJI: J8.007A
ATOM        17
            1   C8x C    14.2100  -15.1200
            2   C8x C    14.2100  -16.5200
            3   C8x C    15.4224  -17.2200
            4   C8y C    16.6349  -16.5200
            5   C8y C    16.6349  -15.1200
            6   C8x C    15.4224  -14.4200
            7   C8y C    17.8473  -17.2200
            8   N4y N    19.0597  -16.5200
            9   N5x N    19.0597  -15.1200
            10  N5x N    17.8473  -14.4200
            11  N1y N    20.2573  -17.2115
            12  O5x O    17.8473  -18.6200
            13  C1x C    20.2573  -18.6197
            14  C1x C    21.4698  -19.3197
            15  O2x O    22.6822  -18.6197
            16  C1x C    22.6822  -17.2115
            17  C1x C    21.4697  -16.5115
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    7  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
///
ENTRY       D05068                      Drug
NAME        Monensin (USP);
            Coban (TN)
FORMULA     C31H52O9(R1)(R2)
SEQUENCE
  TYPE      PK
SOURCE      Streptomyces cinnamonensis [TAX:1900]
REMARK      Chemical structure group: DG01221
EFFICACY    Antibacterial, Antifungal, Antiprotozoal
COMMENT     Monensin A (R1= -CH(CH3)COOH, R2= -CH2CH3) [CPD:C06693]
            Monensin B (R1= -CH(CH3)COOH, R2= -CH3)
            Monensin C (R1= -(CH2)3COOH, R2= -CH2CH3)
            See Monensin [DR:D08228]
DBLINKS     PubChem: 47206795
ATOM        42
            1   C1z C    24.9734  -18.7172
            2   O2x O    26.3103  -19.7271
            3   O2x O    24.2961  -19.8824
            4   C1x C    25.6445  -17.5402
            5   C1x C    24.3020  -17.5531
            6   C1z C    27.6660  -18.7113
            7   C1y C    22.9534  -19.8766
            8   C1x C    26.9875  -17.5402
            9   C1y C    22.9651  -17.5531
            10  C1y C    29.0087  -18.7113
            11  C1c C    22.2690  -21.0406
            12  C1y C    22.2878  -18.7113
            13  O1a O    22.2819  -16.3703
            14  O2x O    30.3993  -19.7271
            15  C1x C    29.6801  -17.5343
            16  C1c C    20.9205  -21.0406
            17  C1a C    22.9346  -22.2060
            18  C1a C    20.9322  -18.6996
            19  C1z C    31.7000  -18.6996
            20  C1x C    31.0228  -17.5343
            21  Z   R#   20.2432  -22.2060
            22  O2a O    20.2432  -19.8638
            23  C1y C    33.0499  -18.6996
            24  Z   R#   32.3599  -17.5285
            25  C1a C    18.8947  -19.8638
            26  O2x O    34.4218  -19.6558
            27  C1y C    35.7356  -18.6939
            28  C1x C    35.0581  -17.5285
            29  C1y C    37.0781  -18.6939
            30  O2x O    37.7437  -19.8579
            31  C1y C    37.7623  -17.5285
            32  C1z C    39.0937  -19.8638
            33  C1x C    39.0994  -17.5343
            34  C1a C    37.0724  -16.3586
            35  C1y C    39.7707  -18.7055
            36  C1b C    40.4713  -19.8579
            37  O1a O    39.0806  -21.2426
            38  C1a C    41.1194  -18.6996
            39  O1a O    41.1672  -21.0523
            40  C1a C    33.6919  -16.1757
            41  C1a C    27.6577  -20.2643
            42  C1y C    33.7555  -17.5140
BOND        46
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    16  22 1 #Down
            10   19  23 1
            11   19  24 1
            12   22  25 1
            13   23  26 1
            14   23  42 1
            15   26  27 1
            16   42  28 1
            17   27  29 1
            18   29  30 1
            19   29  31 1
            20   30  32 1
            21   31  33 1
            22   31  34 1 #Up
            23   32  35 1
            24   32  36 1 #Down
            25   32  37 1 #Up
            26   35  38 1 #Up
            27   36  39 1
            28    6   8 1
            29    9  12 1
            30   19  20 1
            31   27  28 1
            32   33  35 1
            33    1   2 1 #Up
            34    1   3 1
            35    1   4 1 #Down
            36    1   5 1
            37    6   2 1
            38   42  40 1 #Up
            39    7   3 1
            40    4   8 1
            41    5   9 1
            42    6  41 1 #Down
            43    6  10 1
            44    7  11 1
            45    7  12 1
            46    9  13 1 #Up
///
ENTRY       D05069                      Drug
NAME        Monensin sodium (USP)
FORMULA     C31H52O9(R1)(R2). Na
REMARK      Chemical structure group: DG01221
EFFICACY    Antibacterial, Antifungal, Antiprotozoal
COMMENT     Monensin A (R1= -CH(CH3)COOH, R2= -CH2CH3) [CPD:C06693]
            Monensin B (R1= -CH(CH3)COOH, R2= -CH3)
            Monensin C (R1= -(CH2)3COOH, R2= -CH2CH3)
            ionophore
DBLINKS     PubChem: 47206796
ATOM        43
            1   C1z C    26.1633  -18.6471
            2   O2x O    27.5002  -19.6570
            3   O2x O    25.4860  -19.8123
            4   C1x C    26.8344  -17.4701
            5   C1x C    25.4919  -17.4830
            6   C1z C    28.8559  -18.6412
            7   C1y C    24.1433  -19.8065
            8   C1x C    28.1774  -17.4701
            9   C1y C    24.1550  -17.4830
            10  C1y C    30.1986  -18.6412
            11  C1c C    23.4589  -20.9705
            12  C1y C    23.4777  -18.6412
            13  O1a O    23.4718  -16.3002
            14  O2x O    31.5892  -19.6570
            15  C1x C    30.8700  -17.4642
            16  C1c C    22.1104  -20.9705
            17  C1a C    24.1245  -22.1359
            18  C1a C    22.1221  -18.6295
            19  C1z C    32.8899  -18.6295
            20  C1x C    32.2127  -17.4642
            21  Z   R#   21.4331  -22.1359
            22  O2a O    21.4331  -19.7937
            23  C1y C    34.2398  -18.6295
            24  Z   R#   33.5498  -17.4584
            25  C1a C    20.0846  -19.7937
            26  O2x O    35.6117  -19.5857
            27  C1y C    36.9255  -18.6238
            28  C1x C    36.2480  -17.4584
            29  C1y C    38.2680  -18.6238
            30  O2x O    38.9336  -19.7878
            31  C1y C    38.9522  -17.4584
            32  C1z C    40.2835  -19.7937
            33  C1x C    40.2892  -17.4642
            34  C1a C    38.2623  -16.2885
            35  C1y C    40.9605  -18.6354
            36  C1b C    41.6611  -19.7878
            37  O1a O    40.2704  -21.1725
            38  C1a C    42.3092  -18.6295
            39  O1a O    42.3570  -20.9822
            40  C1a C    34.8818  -16.1056
            41  C1a C    28.8476  -20.1942
            42  C1y C    34.9454  -17.4439
            43  Z   Na   19.1800  -22.1899 #+
BOND        46
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    16  22 1 #Down
            10   19  23 1
            11   19  24 1 #Down
            12   22  25 1
            13   23  26 1
            14   23  42 1
            15   26  27 1
            16   42  28 1
            17   27  29 1
            18   29  30 1
            19   29  31 1
            20   30  32 1
            21   31  33 1
            22   31  34 1 #Up
            23   32  35 1
            24   32  36 1 #Down
            25   32  37 1 #Up
            26   35  38 1 #Up
            27   36  39 1
            28    6   8 1
            29    9  12 1
            30   19  20 1
            31   27  28 1
            32   33  35 1
            33    1   2 1 #Up
            34    1   3 1
            35    1   4 1 #Down
            36    1   5 1
            37    6   2 1
            38   42  40 1 #Up
            39    7   3 1
            40    4   8 1
            41    5   9 1
            42    6  41 1 #Down
            43    6  10 1
            44    7  11 1
            45    7  12 1
            46    9  13 1 #Up
///
ENTRY       D05070                      Drug
NAME        Mono- and di-glycerides (NF);
            Myverol (TN)
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 67254-73-3
            PubChem: 47206797
///
ENTRY       D05071                      Drug
NAME        Mono- and di-acetylated monoglycerides;
            Myvacet (TN)
EFFICACY    Pharmaceutic aid (plasticizer)
DBLINKS     PubChem: 47206798
///
ENTRY       D05072                      Drug
NAME        Monobenzone (USP/INN);
            Benoquin (TN)
FORMULA     C13H12O2
EXACT_MASS  200.0837
MOL_WEIGHT  200.2332
REMARK      Same as: C14244
            ATC code: D11AX13
EFFICACY    Pigmentation agent
DBLINKS     CAS: 103-16-2
            PubChem: 47206799
            ChEBI: 34380
            LigandBox: D05072
            NIKKAJI: J5.012A
ATOM        15
            1   C8x C    29.9371  -15.2566
            2   C8x C    28.7207  -14.5634
            3   C8x C    29.9451  -16.6565
            4   C8x C    27.5122  -15.2703
            5   C8x C    28.7367  -17.3634
            6   C8x C    22.6866  -19.4979
            7   C8x C    21.4622  -17.4048
            8   C8x C    23.8950  -18.7910
            9   C8x C    22.6706  -16.6979
            10  C1b C    26.3118  -17.3772
            11  C8y C    27.5202  -16.6703
            12  C8y C    21.4702  -18.8047
            13  C8y C    23.8870  -17.3910
            14  O1a O    20.2618  -19.5116
            15  O2a O    25.0954  -16.6841
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4  11 2
            6     5  11 1
            7     6   8 2
            8     6  12 1
            9     7   9 1
            10    7  12 2
            11    8  13 1
            12    9  13 2
            13   10  11 1
            14   10  15 1
            15   12  14 1
            16   13  15 1
///
ENTRY       D05073                      Drug
NAME        Monoctanoin (USAN);
            Moctanin (TN)
FORMULA     C3H6O3(R1)(R2)
EFFICACY    Anticholelithogenic
COMMENT     Mixture of glycerol 1-octanoate (80 to 85 percent), glycerol 1-decanoate and glycerol 1,2-diocttanoate (10 to 15 percent), and free glycerol (maximum 2.5 precent)
            glycerol 1-octanoate (R1 = -CO(CH2)6CH3, R2 = -H)
            glycerol 1-decanoate (R1 = -CO(CH2)8CH3, R2 = -H)
            glycerol 1,2-diocttanoate (R1 = -CO(CH2)6CH3, R2 = -CO(CH2)6CH3)
            free glycerol (R1 = -H, R2 = -H)
            Anticholelithic (dissolution of gallstones)
DBLINKS     PubChem: 47206800
ATOM        8
            1   O2a O    20.0739  -15.2826
            2   C1b C    21.1735  -14.6477
            3   C1c C    22.2733  -15.2826
            4   C1b C    23.3729  -14.6477
            5   O1a O    24.4725  -15.2826
            6   O2a O    22.2733  -16.5522
            7   Z   R#   18.5305  -14.5209
            8   Z   R#   21.1736  -17.8210
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     1   7 1
            7     6   8 1
///
ENTRY       D05074                      Drug
NAME        Monoethanolamine (NF)
FORMULA     C2H7NO
EXACT_MASS  61.0528
MOL_WEIGHT  61.0831
REMARK      Same as: C00189
EFFICACY    Pharmaceutic aid (surfactant)
INTERACTION  
DBLINKS     CAS: 141-43-5
            PubChem: 47206801
            ChEBI: 16000
            PDB-CCD: ETA
            LigandBox: D05074
            NIKKAJI: J2.536D
ATOM        4
            1   C1b C    25.6671  -17.3603
            2   C1b C    24.4516  -16.6589
            3   N1a N    26.8768  -16.6589
            4   O1a O    23.2419  -17.3603
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       D05075                      Drug
NAME        Monothioglycerol (NF)
FORMULA     C3H8O2S
EXACT_MASS  108.0245
MOL_WEIGHT  108.1594
EFFICACY    Pharmaceutic aid (preservative)
DBLINKS     CAS: 96-27-5
            PubChem: 47206802
            ChEBI: 74537
            LigandBox: D05075
            NIKKAJI: J3.966G
ATOM        6
            1   O1a O    15.3300  -13.5800
            2   C1b C    16.5424  -12.8800
            3   C1c C    17.7549  -13.5800
            4   C1b C    18.9673  -12.8800
            5   S1a S    20.1797  -13.5800
            6   O1a O    17.7549  -14.9798
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
///
ENTRY       D05076                      Drug
NAME        Morantel tartrate (USP)
FORMULA     C12H16N2S. C4H6O6
EXACT_MASS  370.1199
MOL_WEIGHT  370.4207
REMARK      Chemical structure group: DG01383
EFFICACY    Anthelmintic (veterinary)
COMMENT     Tetrahydropyrimidine derivative
            veterinary medicine
TARGET      nicotinic cholinergic receptor alpha3beta2 enhancer [KO:K04805 K04813]
DBLINKS     CAS: 26155-31-7
            PubChem: 47206803
            LigandBox: D05076
            NIKKAJI: J311.410D
ATOM        25
            1   C2y C    26.2515  -17.6107
            2   C2b C    27.4586  -16.9226
            3   N1y N    26.2515  -19.0159
            4   N2x N    25.0445  -16.9167
            5   C2b C    28.6715  -17.6223
            6   C1x C    25.0445  -19.7215
            7   C1a C    27.4703  -19.7215
            8   C1x C    23.8257  -17.6107
            9   C8y C    29.8785  -16.9283
            10  C1x C    23.8257  -19.0159
            11  C8y C    29.8785  -15.5283
            12  C1a C    28.6797  -14.8363
            13  S2x S    31.2100  -17.3610
            14  C8x C    32.0329  -16.2283
            15  C8x C    31.2100  -15.0957
            16  C1c C    36.7684  -17.8272
            17  C1c C    37.9543  -17.1296
            18  C6a C    35.5126  -17.1296
            19  O1a O    36.7684  -19.2225
            20  C6a C    39.1403  -17.8272
            21  O1a O    37.9543  -15.7344
            22  O6a O    34.3266  -17.8272
            23  O6a O    35.5126  -15.7344
            24  O6a O    40.3961  -17.1296
            25  O6a O    39.1403  -19.2225
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   16  17 1
            18   16  18 1
            19   16  19 1 #Up
            20   17  20 1
            21   17  21 1 #Up
            22   18  22 1
            23   18  23 2
            24   20  24 1
            25   20  25 2
///
ENTRY       D05077                      Drug
NAME        Moricizine (USAN);
            Moracizine (INN)
FORMULA     C22H25N3O4S
EXACT_MASS  427.1566
MOL_WEIGHT  427.5166
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Same as: C07743
            ATC code: C01BG01
            Chemical structure group: DG00208
EFFICACY    Antiarrhythmic, Cardiac depressant, Sodium channel blocker
COMMENT     Phenothiazine derivative
TARGET      SCN5A [HSA:6331] [KO:K04838]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 31883-05-3
            PubChem: 47206804
            ChEBI: 6997
            LigandBox: D05077
            NIKKAJI: J19.957E
ATOM        30
            1   C8y C    23.2514  -19.4836
            2   N1y N    22.0493  -18.7834
            3   C8y C    23.2514  -20.8840
            4   C8x C    24.4533  -18.7834
            5   C8y C    20.8298  -19.4836
            6   C5a C    22.0435  -17.3889
            7   S2x S    22.0493  -21.5843
            8   C8x C    24.4533  -21.5843
            9   C8y C    25.6671  -19.4836
            10  C8y C    20.8298  -20.8840
            11  C8x C    19.6161  -18.7834
            12  C1b C    23.2572  -16.6887
            13  O5a O    20.8240  -16.6887
            14  C8x C    25.6671  -20.8840
            15  N1b N    26.8808  -18.7776
            16  C8x C    19.6161  -21.5843
            17  C8x C    18.3966  -19.4836
            18  C1b C    23.2572  -15.2942
            19  C7a C    28.0945  -19.4719
            20  C8x C    18.3966  -20.8840
            21  N1y N    24.4709  -14.5880
            22  O7a O    29.3082  -18.7660
            23  O6a O    28.0945  -20.8783
            24  C1x C    25.6729  -15.2882
            25  C1x C    24.5350  -13.1876
            26  C1b C    30.5160  -19.4662
            27  C1x C    26.8867  -14.5823
            28  C1x C    25.6729  -12.4876
            29  C1a C    31.7296  -18.7602
            30  O2x O    26.8867  -13.1818
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30    7  10 1
            31    9  14 1
            32   17  20 1
            33   28  30 1
///
ENTRY       D05078                      Drug
NAME        Morniflumate (USAN)
FORMULA     C19H20F3N3O3
EXACT_MASS  395.1457
MOL_WEIGHT  395.3756
REMARK      ATC code: M01AX22
EFFICACY    Anti-inflammatory
COMMENT     Anilinonicotinic acid derivative
DBLINKS     CAS: 65847-85-0
            PubChem: 47206805
            LigandBox: D05078
            NIKKAJI: J20.366A
ATOM        28
            1   C8x C     9.1700  -36.8200
            2   C8x C     9.1700  -38.2200
            3   C8x C    10.3824  -38.9200
            4   N5x N    11.5949  -38.2200
            5   C8y C    11.5949  -36.8200
            6   C8y C    10.3824  -36.1200
            7   N1b N    12.8260  -36.1090
            8   C8y C    14.0312  -36.8047
            9   C8x C    14.0316  -38.2196
            10  C8x C    15.2442  -38.9193
            11  C8x C    16.4565  -38.2189
            12  C8y C    16.4560  -36.8039
            13  C8x C    15.2434  -36.1043
            14  C1d C    17.6568  -36.1103
            15  X   F    18.3568  -37.3227
            16  X   F    16.9568  -34.8979
            17  X   F    18.8692  -35.4103
            18  C7a C    10.3824  -34.7202
            19  O6a O     9.1532  -34.0103
            20  O7a O    11.5780  -34.0298
            21  C1b C    11.5780  -32.6298
            22  C1b C    12.7734  -31.9393
            23  N1y N    12.7735  -30.5204
            24  C1x C    13.9608  -29.8347
            25  C1x C    13.9606  -28.4347
            26  O2x O    12.7480  -27.7349
            27  C1x C    11.5608  -28.4206
            28  C1x C    11.5610  -29.8206
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    6  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
///
ENTRY       D05079                      Drug
NAME        Morrhuate sodium (USP)
EFFICACY    Sclerosing agent (varicosed vein)
DBLINKS     CAS: 8031-09-2
            PubChem: 47206806
///
ENTRY       D05080                      Drug
NAME        Motexafin gadolinium (USAN);
            Xcytrin (TN)
FORMULA     C48H66N5O10. (C2H3O2)2. Gd. xH2O
REMARK      Chemical structure group: DG02896
EFFICACY    Antineoplastic
DBLINKS     CAS: 156436-89-4
            PubChem: 47206807
ATOM        73
            1   C8y C    18.5662  -21.1520
            2   C2x C    18.5662  -22.5363
            3   C2y C    19.7649  -23.2284
            4   N2x N    20.9639  -22.5363
            5   C2y C    22.1627  -23.2284
            6   C2x C    23.3616  -22.5363
            7   N2x N    23.3616  -21.1520
            8   C2y C    20.1232  -24.5656
            9   C2y C    21.8045  -24.5656
            10  C8y C    24.5408  -20.4598
            11  C8x C    25.7398  -21.1520
            12  C8y C    26.9386  -20.4598
            13  O2a O    28.1375  -21.1520
            14  C8y C    26.9386  -19.0755
            15  C8x C    25.7398  -18.3833
            16  C8y C    24.5408  -19.0755
            17  C2x C    23.3421  -16.9989
            18  N2x N    23.3421  -18.3833
            19  C2y C    22.1432  -16.3068
            20  N2x N    20.9443  -16.9989
            21  C2y C    19.7454  -16.3068
            22  C2x C    18.5467  -16.9989
            23  C8y C    18.5467  -18.3833
            24  C2y C    20.1037  -14.9696
            25  C2y C    21.7849  -14.9696
            26  C8y C    17.3672  -19.0755
            27  C8y C    17.3673  -20.4598
            28  N4x N    19.5255  -19.7082 #-
            29  O2a O    28.1395  -18.3821
            30  C1b C    29.3168  -19.0755
            31  C1b C    30.5157  -18.3833
            32  O2a O    31.7145  -19.0755
            33  C1b C    32.9134  -18.3833
            34  C1b C    34.1123  -19.0755
            35  O2a O    35.3111  -18.3833
            36  C1b C    36.5099  -19.0755
            37  C1b C    37.7089  -18.3833
            38  O2a O    38.9077  -19.0755
            39  C1a C    40.1066  -18.3833
            40  C1b C    29.3168  -20.4598
            41  C1b C    30.5157  -21.1520
            42  O2a O    31.7145  -20.4598
            43  C1b C    32.9134  -21.1520
            44  C1b C    34.1123  -20.4598
            45  O2a O    35.3111  -21.1520
            46  C1b C    36.5099  -20.4598
            47  C1b C    37.7089  -21.1520
            48  O2a O    38.9077  -20.4598
            49  C1a C    40.1066  -21.1520
            50  C1b C    16.1906  -18.3833
            51  C1a C    14.9917  -19.0755
            52  C1b C    16.1906  -21.1520
            53  C1a C    14.9917  -20.4598
            54  C1b C    19.0323  -14.0975
            55  C1b C    17.7293  -14.5654
            56  C1b C    16.6727  -13.6712
            57  O1a O    15.3699  -14.1392
            58  C1a C    22.6292  -13.8691
            59  C1b C    19.1223  -25.5345
            60  C1b C    17.7807  -25.1927
            61  C1b C    16.8141  -26.1835
            62  O1a O    15.4725  -25.8418
            63  C1a C    22.6678  -25.6912
            64  Z   Gd   21.0579  -19.8368 #3+
            65  O6a O    16.9050  -16.5837 #-
            66  C6a C    15.5206  -16.5837
            67  C1a C    14.8284  -15.3848
            68  O6a O    14.8284  -17.7825
            69  C6a C    15.7283  -23.2284
            70  O6a O    17.1126  -23.2284 #-
            71  C1a C    15.0361  -22.0296
            72  O6a O    15.0361  -24.4273
            73  O0  O    30.8700  -24.4300
BOND        73
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     3   8 1
            8     5   9 1
            9     8   9 2
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   17  18 2
            19   16  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   21  24 1
            26   19  25 1
            27   24  25 2
            28   23  26 2
            29   26  27 1
            30    1  27 2
            31   23  28 1
            32    1  28 1
            33   14  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   13  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   26  50 1
            55   50  51 1
            56   27  52 1
            57   52  53 1
            58   24  54 1
            59   54  55 1
            60   55  56 1
            61   56  57 1
            62   25  58 1
            63    8  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67    9  63 1
            68   65  66 1
            69   66  67 1
            70   66  68 2
            71   69  70 1
            72   69  71 1
            73   69  72 2
BRACKET     1    28.9800  -25.0600   28.9800  -23.8000
            1    31.5700  -23.8000   31.5700  -25.0600
            1  x
  ORIGINAL  1   73
  REPEAT    1 
///
ENTRY       D05081                      Drug
NAME        Motexafin lutetium (USAN);
            Lutrin (TN)
FORMULA     C48H66N5O10. Lu. (C2H3O2)2. xH2O
REMARK      Chemical structure group: DG02896
EFFICACY    Anti-atherosclerotic, Antineoplastic
DBLINKS     CAS: 156436-90-7
            PubChem: 47206808
ATOM        73
            1   O6a O    16.9049  -16.5836 #-
            2   C6a C    15.5205  -16.5836
            3   C1a C    14.8283  -15.3847
            4   O6a O    14.8283  -17.7824
            5   O0  O    30.8698  -24.4298
            6   C6a C    15.7282  -23.2282
            7   O6a O    17.1125  -23.2282 #-
            8   C1a C    15.0360  -22.0295
            9   O6a O    15.0360  -24.4271
            10  C8y C    18.5661  -21.1519
            11  C2x C    18.5661  -22.5362
            12  C2y C    19.7648  -23.2282
            13  N2x N    20.9638  -22.5362
            14  C2y C    22.1626  -23.2282
            15  C2x C    23.3614  -22.5362
            16  N2x N    23.3614  -21.1519
            17  C2y C    20.1231  -24.5654
            18  C2y C    21.8044  -24.5654
            19  C8y C    24.5406  -20.4597
            20  C8x C    25.7396  -21.1519
            21  C8y C    26.9384  -20.4597
            22  O2a O    28.1373  -21.1519
            23  C8y C    26.9384  -19.0754
            24  C8x C    25.7396  -18.3832
            25  C8y C    24.5406  -19.0754
            26  C2x C    23.3419  -16.9988
            27  N2x N    23.3419  -18.3832
            28  C2y C    22.1431  -16.3067
            29  N2x N    20.9442  -16.9988
            30  C2y C    19.7453  -16.3067
            31  C2x C    18.5466  -16.9988
            32  C8y C    18.5466  -18.3832
            33  C2y C    20.1036  -14.9695
            34  C2y C    21.7848  -14.9695
            35  C8y C    17.3671  -19.0754
            36  C8y C    17.3672  -20.4597
            37  N4x N    19.5254  -19.7081 #-
            38  O2a O    28.1393  -18.3820
            39  C1b C    29.3166  -19.0754
            40  C1b C    30.5155  -18.3832
            41  O2a O    31.7143  -19.0754
            42  C1b C    32.9132  -18.3832
            43  C1b C    34.1121  -19.0754
            44  O2a O    35.3109  -18.3832
            45  C1b C    36.5097  -19.0754
            46  C1b C    37.7086  -18.3832
            47  O2a O    38.9074  -19.0754
            48  C1a C    40.1063  -18.3832
            49  C1b C    29.3166  -20.4597
            50  C1b C    30.5155  -21.1519
            51  O2a O    31.7143  -20.4597
            52  C1b C    32.9132  -21.1519
            53  C1b C    34.1121  -20.4597
            54  O2a O    35.3109  -21.1519
            55  C1b C    36.5097  -20.4597
            56  C1b C    37.7086  -21.1519
            57  O2a O    38.9074  -20.4597
            58  C1a C    40.1063  -21.1519
            59  C1b C    16.1905  -18.3832
            60  C1a C    14.9916  -19.0754
            61  C1b C    16.1905  -21.1519
            62  C1a C    14.9916  -20.4597
            63  C1b C    19.0322  -14.0974
            64  C1b C    17.7292  -14.5653
            65  C1b C    16.6726  -13.6711
            66  O1a O    15.3698  -14.1391
            67  C1a C    22.6290  -13.8690
            68  C1b C    19.1222  -25.5343
            69  C1b C    17.7806  -25.1925
            70  C1b C    16.8140  -26.1833
            71  O1a O    15.4724  -25.8416
            72  C1a C    22.6676  -25.6910
            73  Z   Lu   21.4200  -19.8100
BOND        73
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     6   7 1
            5     6   8 1
            6     6   9 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   12  17 1
            14   14  18 1
            15   17  18 2
            16   16  19 1
            17   19  20 2
            18   20  21 1
            19   21  22 1
            20   21  23 2
            21   23  24 1
            22   24  25 2
            23   19  25 1
            24   26  27 2
            25   25  27 1
            26   26  28 1
            27   28  29 2
            28   29  30 1
            29   30  31 2
            30   31  32 1
            31   30  33 1
            32   28  34 1
            33   33  34 2
            34   32  35 2
            35   35  36 1
            36   10  36 2
            37   32  37 1
            38   10  37 1
            39   23  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   22  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   35  59 1
            61   59  60 1
            62   36  61 1
            63   61  62 1
            64   33  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   34  67 1
            69   17  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   18  72 1
BRACKET     1    28.9100  -24.9900   28.9100  -23.7300
            1    31.5000  -23.7300   31.5000  -24.9900
            1  x
  ORIGINAL  1    5
  REPEAT    1 
///
ENTRY       D05082                      Drug
NAME        Motretinide (USAN/INN);
            Tasmaderm (TN)
FORMULA     C23H31NO2
EXACT_MASS  353.2355
MOL_WEIGHT  353.4977
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      ATC code: D10AD05
EFFICACY    Keratolytic
COMMENT     Retinol derivative
DBLINKS     CAS: 56281-36-8
            PubChem: 47206809
            LigandBox: D05082
            NIKKAJI: J14.532G
ATOM        26
            1   C8y C    16.9325  -21.1581
            2   C8y C    16.9325  -22.5672
            3   C8x C    18.1528  -23.2718
            4   C8y C    19.3732  -22.5672
            5   C8y C    19.3732  -21.1581
            6   C8y C    18.1528  -20.4535
            7   O2a O    15.7122  -23.2718
            8   C1a C    14.5089  -22.5769
            9   C2b C    20.6124  -20.4424
            10  C1a C    20.6124  -23.2828
            11  C1a C    18.1528  -19.0446
            12  C2b C    21.8254  -21.1427
            13  C2c C    23.0154  -20.4554
            14  C2b C    24.2172  -21.1492
            15  C1a C    23.0153  -19.0446
            16  C2b C    25.4128  -20.4587
            17  C2b C    26.6117  -21.1509
            18  C2c C    27.8089  -20.4597
            19  C2b C    29.0070  -21.1513
            20  C1a C    27.8090  -19.0446
            21  C5a C    30.2045  -20.4599
            22  N1b N    31.4024  -21.1514
            23  O5a O    30.2046  -19.0446
            24  C1b C    32.6001  -20.4599
            25  C1a C    33.7980  -21.1515
            26  C1a C    15.7180  -20.4569
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    4  10 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21   19  21 1
            22   21  22 1
            23   21  23 2
            24   22  24 1
            25   24  25 1
            26    1  26 1
///
ENTRY       D05083                      Drug
NAME        Moxazocine (USAN/INN)
FORMULA     C18H25NO2
EXACT_MASS  287.1885
MOL_WEIGHT  287.3966
EFFICACY    Analgesic, Antitussive
DBLINKS     CAS: 58239-89-7
            PubChem: 47206810
            LigandBox: D05083
            NIKKAJI: J14.655B
ATOM        21
            1   C1z C    24.1500  -30.1000
            2   C8y C    24.1500  -28.7700
            3   C1y C    25.4100  -30.8000
            4   C1a C    23.0300  -30.7300
            5   C1x C    25.4100  -29.4700
            6   C8x C    23.0300  -28.1400
            7   C8y C    25.4100  -28.1400
            8   C1y C    26.5300  -30.1000
            9   C1x C    27.6500  -29.4700
            10  C8y C    23.0300  -26.8100
            11  C1x C    26.5300  -28.8400
            12  C8x C    25.4100  -26.8100
            13  N1y N    27.6500  -30.8000
            14  C8x C    24.2200  -26.1100
            15  O1a O    21.9100  -26.1100
            16  C1b C    28.9100  -30.1000
            17  C1y C    30.1000  -30.8000
            18  C1x C    31.5000  -30.8000
            19  C1x C    30.8000  -32.0600
            20  O2a O    25.3760  -32.1995
            21  C1a C    26.5959  -32.9441
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1 #Up
            13   10  14 2
            14   10  15 1
            15    8  11 1
            16    9  13 1
            17   12  14 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  17 1
            23    3  20 1 #Down
            24   20  21 1
///
ENTRY       D05084                      Drug
NAME        Moxidectin (USP/INN);
            Moxidectin (TN)
FORMULA     C37H53NO8
EXACT_MASS  639.3771
MOL_WEIGHT  639.8186
REMARK      ATC code: P02CX03
            Product: D05084<US>
EFFICACY    Antiparasitic
  DISEASE   Onchocerciasis [DS:H01043]
COMMENT     Avermectin derivative
DBLINKS     CAS: 113507-06-5
            PubChem: 47206811
            ChEBI: 183811
            LigandBox: D05084
            NIKKAJI: J481.172K
ATOM        46
            1   C2x C    33.9141  -19.7593
            2   C2x C    33.9141  -21.1435
            3   C2x C    35.1128  -21.8356
            4   C2y C    35.1128  -23.2198
            5   C1z C    36.3116  -23.9119
            6   C2x C    35.1128  -17.6832
            7   C2y C    33.9141  -16.9910
            8   C1x C    32.7152  -17.6832
            9   C1y C    32.7152  -19.0672
            10  C1x C    36.3115  -16.9910
            11  C1a C    33.9141  -15.6066
            12  C1y C    37.5288  -17.6940
            13  O2x O    38.7205  -17.0061
            14  C1z C    39.8894  -17.6812
            15  C1x C    37.5288  -19.0782
            16  C1y C    38.7110  -19.7608
            17  C1a C    31.5333  -19.7498
            18  C1x C    39.8942  -19.0774
            19  O7x O    38.7111  -21.1433
            20  C1y C    37.5289  -23.2090
            21  C1y C    36.3117  -25.2960
            22  C1y C    37.5290  -25.9989
            23  C2y C    38.7203  -25.3110
            24  C2x C    38.7205  -23.8967
            25  C1a C    39.8895  -25.9863
            26  O1a O    37.5289  -27.3724
            27  C7x C    37.5289  -21.8247
            28  O6a O    36.3234  -21.1280
            29  C1x C    33.8975  -23.9216
            30  O2x O    33.8977  -25.2961
            31  O1a O    36.1732  -22.5969
            32  C1x C    41.0882  -18.3733
            33  C2y C    42.2870  -17.6812
            34  C1y C    42.2870  -16.2970
            35  C1y C    41.0882  -15.6048
            36  O2x O    39.8894  -16.2970
            37  N2b N    43.4877  -18.3745
            38  C1a C    43.4861  -15.6045
            39  C2c C    41.0883  -14.2226
            40  C2b C    42.3048  -13.5201
            41  C1a C    39.9073  -13.5407
            42  C1c C    42.3046  -12.1462
            43  C1a C    41.0937  -11.4472
            44  C1a C    43.4913  -11.4608
            45  O2a O    43.4877  -19.7745
            46  C1a C    44.6720  -20.4577
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9   1 1
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   12  15 1
            14   15  16 1
            15    9  17 1 #Down
            16   16  18 1
            17   14  18 1 #Down
            18   16  19 1
            19   14  13 1 #Up
            20    5  20 1
            21    5  21 1
            22   21  22 1
            23   22  23 1
            24   20  24 1
            25   24  23 2
            26   23  25 1
            27   22  26 1 #Up
            28   20  27 1
            29   27  19 1
            30   27  28 2
            31    4  29 1
            32   29  30 1
            33   30  21 1
            34    5  31 1 #Down
            35   14  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   14  36 1
            41   33  37 2
            42   34  38 1 #Up
            43   39  40 2
            44   39  41 1
            45   40  42 1
            46   42  43 1
            47   42  44 1
            48   35  39 1 #Down
            49   37  45 1
            50   45  46 1
///
ENTRY       D05085                      Drug
NAME        Moxilubant maleate (USAN)
FORMULA     C26H37N3O4. C4H4O4
EXACT_MASS  571.2894
MOL_WEIGHT  571.6618
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Anti-inflammatory, Antipsoriatic, Antirheumatic
COMMENT     nonsteroidal anti-inflammatory drug (NSAID)
TARGET      LTB4R [HSA:1241 56413] [KO:K04296 K04297]
DBLINKS     CAS: 147398-01-4
            PubChem: 47206812
            LigandBox: D05085
ATOM        41
            1   C8y C    26.2923  -14.8872
            2   C8y C    26.2923  -13.4829
            3   C8x C    27.4859  -12.7807
            4   C8x C    28.7497  -13.4829
            5   C8y C    28.7497  -14.8872
            6   C8x C    27.4859  -15.5892
            7   O2a O    25.0987  -15.5892
            8   O2a O    25.0987  -12.7807
            9   C1a C    23.9051  -14.8872
            10  C1b C    23.9051  -13.4829
            11  C5a C    29.9433  -15.5892
            12  N1c N    31.1369  -14.8872
            13  O5a O    29.9433  -16.9935
            14  C1b C    22.6832  -12.7907
            15  C1b C    21.4983  -13.4879
            16  C1b C    20.2892  -12.8028
            17  C1b C    19.1145  -13.4938
            18  O2a O    17.9004  -12.8057
            19  C8y C    16.6766  -13.5259
            20  C8x C    15.4639  -12.8393
            21  C8x C    14.2537  -13.5517
            22  C8y C    14.2657  -14.9560
            23  C8x C    15.4782  -15.6425
            24  C8x C    16.6884  -14.9301
            25  C2c C    13.0701  -15.6599
            26  N2a N    11.8649  -14.9775
            27  C1c C    32.3586  -15.5793
            28  C1c C    31.1954  -13.4829
            29  C1a C    29.9124  -12.7956
            30  C1a C    32.3444  -12.7660
            31  C1a C    33.5437  -14.8821
            32  C1a C    32.3701  -16.9929
            33  N1a N    13.0818  -17.0800
            34  C2b C    20.1959  -17.1912
            35  C2b C    18.3787  -17.1912
            36  C6a C    17.7496  -18.3794
            37  C6a C    20.8250  -18.3794
            38  O6a O    18.3787  -19.5676
            39  O6a O    20.1959  -19.5676
            40  O6a O    22.2229  -18.3794
            41  O6a O    16.4216  -18.3794
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     7   9 1
            10    8  10 1
            11    5  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   25  26 2
            28   12  27 1
            29   12  28 1
            30   28  29 1
            31   28  30 1
            32   27  31 1
            33   27  32 1
            34   25  33 1
            35   34  35 2
            36   35  36 1
            37   34  37 1
            38   36  38 2
            39   37  39 1
            40   37  40 2
            41   36  41 1
///
ENTRY       D05086                      Drug
NAME        Moxnidazole (USAN/INN)
FORMULA     C13H18N6O5
EXACT_MASS  338.1339
MOL_WEIGHT  338.3192
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal (trichomonas)
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 52279-59-1
            PubChem: 47206813
            LigandBox: D05086
            NIKKAJI: J9.772A
ATOM        24
            1   N5x N    20.0900  -26.5300
            2   C8x C    20.4400  -27.9300
            3   C8y C    21.8400  -27.9300
            4   N4y N    22.3300  -26.6000
            5   C8y C    21.2100  -25.7600
            6   N2b N    22.6100  -29.0500 #+
            7   O3a O    23.6600  -30.1000
            8   O3a O    21.2100  -30.0300 #-
            9   C1a C    23.6600  -26.2500
            10  C2b C    21.2100  -24.3600
            11  N2b N    22.4000  -23.6600
            12  N1y N    22.4000  -22.2600
            13  C1x C    23.5200  -21.4200
            14  C1y C    23.1000  -20.0900
            15  O7x O    21.7000  -20.0900
            16  C7x C    21.2800  -21.4200
            17  O6a O    19.9500  -21.8400
            18  C1b C    24.2900  -19.3900
            19  N1y N    25.4800  -20.0900
            20  C1x C    25.4686  -21.4900
            21  C1x C    26.6753  -22.1998
            22  O2x O    27.8934  -21.5097
            23  C1x C    27.8348  -20.1097
            24  C1x C    26.6981  -19.3999
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 2
            8     6   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   16  17 2
            19   18  19 1
            20   18  14 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
///
ENTRY       D05087                      Drug
NAME        Moxonidine (USAN/INN);
            Cynt (TN)
FORMULA     C9H12ClN5O
EXACT_MASS  241.073
MOL_WEIGHT  241.6775
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
REMARK      Same as: C07451
            ATC code: C02AC05
EFFICACY    Antihypertensive
COMMENT     Imidazoline (clonidine type) derivative
            Treatment of congestive heart failure, Treatment of type 2 diabetes (centrally acting sympatholytic)
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 75438-57-2
            PubChem: 47206814
            ChEBI: 7009
            LigandBox: D05087
            NIKKAJI: J32.886C
ATOM        16
            1   C8y C    31.5823  -16.4683
            2   C8y C    31.5823  -17.8612
            3   C8y C    30.3641  -15.7629
            4   N1b N    32.7946  -15.7629
            5   N5x N    30.3641  -18.5607
            6   O2a O    32.7888  -18.5607
            7   N5x N    29.1459  -16.4683
            8   X   Cl   30.3582  -14.3582
            9   C2y C    34.0128  -16.4683
            10  C8y C    29.1516  -17.8729
            11  C1a C    32.7888  -19.9537
            12  N1x N    35.3390  -16.0368
            13  N2x N    34.0114  -17.8738
            14  C1a C    27.9510  -18.5781
            15  C1x C    36.1594  -17.1652
            16  C1x C    35.3442  -18.2992
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16    7  10 2
            17   15  16 1
///
ENTRY       D05089                      Drug
NAME        Freeze-dried live attenuated mumps vaccine (JP18);
            Freeze-dried live attenuated mumps vaccine (TN)
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BE01
            Product: D05089<JP>
EFFICACY    Active immunization (mumps)
INTERACTION  
DBLINKS     PubChem: 17398246
///
ENTRY       D05090                      Drug
NAME        Muplestim (USAN/INN);
            Muplestim (genetical recombination) (JAN);
            Hemokine (TN)
FORMULA     C670H1074N186O199S5
EXACT_MASS  15069.8242
MOL_WEIGHT  15079.1484
SEQUENCE    APMTQTTSLK TSWVNCSNMI DEIITHLKQP PLPLLDFNNL NGEDQDILME NNLRRPNLEA
            FNRAVKSLQN ASAIESILKN LLPCLPLATA APTRHPIHIK DGDWNEFRRK LTFYLKTLEN
            AQAQQTTLSL AIF
  TYPE      Peptide
EFFICACY    Antineutropenic, Hematopoietic stimulant
COMMENT     recombinant interleukin 3 (IL3) [HSA:3562] [KO:K04736]
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
DBLINKS     CAS: 148641-02-5
            PubChem: 47206816
///
ENTRY       D05091                      Drug
NAME        Muraglitazar (USAN/INN)
FORMULA     C29H28N2O7
EXACT_MASS  516.1897
MOL_WEIGHT  516.5418
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Antidyslipidemia, Peroxisome proliferator-activated receptor (PPAR) agonist
COMMENT     Treatment of type-2 diabetes mellitus, mixed dyslipidemia, atherosclerosis, and metabolic syndrome
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
            NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 331741-94-7
            PubChem: 47206817
            ChEBI: 188851
            LigandBox: D05091
ATOM        38
            1   C8y C    28.4900  -13.7200
            2   C8x C    28.4900  -15.1200
            3   C8x C    27.3000  -15.8200
            4   C8y C    26.0400  -15.1200
            5   C8x C    26.0400  -13.7200
            6   C8x C    27.3000  -13.0200
            7   O2a O    29.6800  -13.0200
            8   C1a C    30.9400  -13.7200
            9   O7a O    24.8500  -15.8200
            10  C7a C    23.6600  -15.1200
            11  O6a O    23.6600  -13.7200
            12  N1c N    22.4000  -15.8200
            13  C1b C    21.2100  -15.1200
            14  O6a O    24.8500  -17.2200
            15  C6a C    23.6600  -17.9200
            16  C1b C    22.4000  -17.2200
            17  O6a O    23.6600  -19.3200
            18  C8y C    20.0200  -15.8200
            19  C8x C    20.0200  -17.2200
            20  C8x C    18.7600  -17.9200
            21  C8y C    17.5700  -17.2200
            22  C8x C    17.5700  -15.8200
            23  C8x C    18.7600  -15.1200
            24  O2a O    16.3800  -17.9200
            25  C1b C    15.1900  -17.2200
            26  C1b C    13.9300  -17.9200
            27  C8y C    12.7400  -17.2200
            28  C8y C    12.7400  -15.8200
            29  C1a C    13.9300  -15.1200
            30  N5x N    11.4100  -17.6400
            31  C8y C    10.5700  -16.5200
            32  O2x O    11.4100  -15.4000
            33  C8y C     9.1700  -16.5200
            34  C8x C     8.4700  -17.7100
            35  C8x C     7.0700  -17.7100
            36  C8x C     6.3700  -16.5200
            37  C8x C     7.0700  -15.3300
            38  C8x C     8.4700  -15.3300
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   12  13 1
            14   14  15 1
            15   15  16 1
            16   12  16 1
            17   15  17 2
            18   13  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   27  30 1
            32   30  31 2
            33   31  32 1
            34   28  32 1
            35   31  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   33  38 1
///
ENTRY       D05092                      Drug
NAME        Muromonab-CD3 (JAN/USAN/INN);
            Orthoclone okt3 (TN)
REMARK      ATC code: L04AA02
EFFICACY    Immunosuppressant
COMMENT     Monoclonal antibody
TARGET      CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
INTERACTION  
DBLINKS     CAS: 140608-64-6
            PubChem: 17398247
///
ENTRY       D05093                      Drug
NAME        Muzolimine (USAN/INN)
FORMULA     C11H11Cl2N3O
EXACT_MASS  271.0279
MOL_WEIGHT  272.1305
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
REMARK      ATC code: C03CD01
EFFICACY    Antihypertensive, Diuretic
COMMENT     loop diuretic
            pyrazolone derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 55294-15-0
            PubChem: 47206818
            LigandBox: D05093
            NIKKAJI: J11.439A
ATOM        17
            1   C8y C    35.7458  -17.0425
            2   C8y C    35.7458  -18.4456
            3   C8x C    34.5531  -19.1472
            4   C8x C    33.2903  -18.4456
            5   C8y C    33.2903  -17.0425
            6   C8x C    34.5531  -16.3409
            7   X   Cl   36.9384  -16.3409
            8   X   Cl   36.9384  -19.1472
            9   C1c C    32.0976  -16.3409
            10  N1y N    30.9050  -17.0425
            11  C1a C    32.0976  -14.9378
            12  C5x C    30.8583  -18.4562
            13  C1x C    29.5658  -18.8861
            14  C2y C    28.7336  -17.7807
            15  N2x N    29.5204  -16.6317
            16  N1a N    27.3395  -17.7997
            17  O5x O    32.0073  -19.2431
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   12  17 2
///
ENTRY       D05094                      Drug
NAME        Mycophenolate mofetil hydrochloride (USAN);
            Cellcept (TN)
FORMULA     C23H31NO7. HCl
EXACT_MASS  469.1867
MOL_WEIGHT  469.9557
REMARK      ATC code: L04AA06
            Chemical structure group: DG00739
            Product (DG00739): D00752<JP/US> D05095<US>
EFFICACY    Immunosuppressant, Inosine monophosphate dehydrogenase inhibitor
COMMENT     Active form of prodrug: Mycophenolic acid [DR:D05096]
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
INTERACTION  
DBLINKS     CAS: 116680-01-4
            PubChem: 47206819
            LigandBox: D05094
ATOM        32
            1   C8y C    32.5108  -17.7327
            2   C8y C    32.5050  -16.3189
            3   C8y C    31.2957  -18.4278
            4   C1x C    33.8487  -18.1650
            5   C8y C    31.2957  -15.6179
            6   C7x C    33.8427  -15.8865
            7   C8y C    30.0805  -17.7327
            8   C1a C    31.2957  -19.8358
            9   O7x O    34.6723  -17.0258
            10  C8y C    30.0805  -16.3189
            11  O1a O    31.2957  -14.2158
            12  O6a O    34.2810  -14.5488
            13  O2a O    28.8654  -18.4278
            14  C1b C    28.8654  -15.6179
            15  C1a C    28.8654  -19.8358
            16  C2b C    27.6504  -16.3132
            17  C2c C    26.4352  -15.6121
            18  C1b C    25.2258  -16.3072
            19  C1a C    26.4411  -14.2100
            20  C1b C    24.0108  -15.6062
            21  C7a C    22.7957  -16.2955
            22  O7a O    21.5805  -15.6005
            23  O6a O    22.7899  -17.7034
            24  C1b C    20.3713  -16.2897
            25  C1b C    19.1620  -15.5944
            26  N1y N    17.9469  -16.2838
            27  C1x C    16.7376  -15.5828
            28  C1x C    17.9410  -17.6802
            29  C1x C    15.5284  -16.2781
            30  C1x C    16.7260  -18.3812
            31  O2x O    15.5225  -17.6743
            32  X   Cl   37.3800  -19.1800
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31    6   9 1
            32    7  10 1
            33   30  31 1
///
ENTRY       D05095                      Drug
NAME        Mycophenolate sodium (USP);
            Myfortic (TN)
FORMULA     C17H19O6. Na
EXACT_MASS  342.1079
MOL_WEIGHT  342.3189
REMARK      ATC code: L04AA06
            Chemical structure group: DG00739
            Product (DG00739): D00752<JP/US> D05095<US>
EFFICACY    Immunosuppressant, Inosine monophosphate dehydrogenase inhibitor
  DISEASE   Organ rejection in kidney transplant [DS:H00083]
COMMENT     Prophylaxis of organ rejection in kidney transplant
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
INTERACTION  
DBLINKS     CAS: 37415-62-6
            PubChem: 47206820
            ChEBI: 67155
            LigandBox: D05095
            NIKKAJI: J59.824K
ATOM        24
            1   C8y C    32.5108  -17.7327
            2   C8y C    32.5050  -16.3189
            3   C8y C    31.2957  -18.4278
            4   C1x C    33.8487  -18.1650
            5   C8y C    31.2957  -15.6179
            6   C7x C    33.8427  -15.8865
            7   C8y C    30.0805  -17.7327
            8   C1a C    31.2957  -19.8358
            9   O7x O    34.6723  -17.0258
            10  C8y C    30.0805  -16.3189
            11  O1a O    31.2957  -14.2158
            12  O6a O    34.2810  -14.5488
            13  O2a O    28.8654  -18.4278
            14  C1b C    28.8654  -15.6179
            15  C1a C    28.8654  -19.8358
            16  C2b C    27.6504  -16.3132
            17  C2c C    26.4352  -15.6121
            18  C1b C    25.2258  -16.3072
            19  C1a C    26.4411  -14.2100
            20  C1b C    24.0108  -15.6062
            21  C6a C    22.7957  -16.2955
            22  O6a O    21.5805  -15.6005 #-
            23  O6a O    22.7899  -17.7034
            24  Z   Na   18.8300  -15.5400 #+
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    6   9 1
            24    7  10 1
///
ENTRY       D05096                      Drug
NAME        Mycophenolic acid (USAN/INN);
            Mycophenolic acid (TN)
FORMULA     C17H20O6
EXACT_MASS  320.126
MOL_WEIGHT  320.3371
SOURCE      Penicillium brevicompactum [TAX:5074]
REMARK      Same as: C20380
            ATC code: L04AA06
            Chemical structure group: DG00739
            Product (DG00739): D00752<JP/US> D05095<US>
EFFICACY    Immunosuppressant, Inosine monophosphate dehydrogenase inhibitor
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
INTERACTION  
DBLINKS     CAS: 24280-93-1
            PubChem: 47206821
            ChEBI: 168396
            PDB-CCD: MOA
            LigandBox: D05096
            NIKKAJI: J2.768E
ATOM        23
            1   C8y C    30.8131  -17.7549
            2   C8y C    30.8073  -16.3449
            3   C8y C    29.6013  -18.4481
            4   C1x C    32.1474  -18.1860
            5   C8y C    29.6013  -15.6458
            6   C7x C    32.1414  -15.9136
            7   C8y C    28.3893  -17.7549
            8   C1a C    29.6013  -19.8523
            9   O7x O    32.9688  -17.0499
            10  C8y C    28.3893  -16.3449
            11  O1a O    29.6013  -14.2474
            12  O6a O    32.5785  -14.5795
            13  O2a O    27.1775  -18.4481
            14  C1b C    27.1775  -15.6458
            15  C1a C    27.1775  -19.8523
            16  C2b C    25.9658  -16.3392
            17  C2c C    24.7539  -15.6400
            18  C1b C    23.5477  -16.3332
            19  C1a C    24.7598  -14.2417
            20  C1b C    22.3360  -15.6341
            21  C6a C    21.1242  -16.3215
            22  O6a O    19.9123  -15.6284
            23  O6a O    21.1184  -17.7256
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    6   9 1
            24    7  10 1
///
ENTRY       D05097                      Drug
NAME        Myristyl alcohol (NF)
FORMULA     C14H30O
EXACT_MASS  214.2297
MOL_WEIGHT  214.3874
EFFICACY    Pharmaceutic aid (stiffening)
DBLINKS     CAS: 112-72-1
            PubChem: 47206822
            LigandBox: D05097
            NIKKAJI: J10.104D
ATOM        15
            1   O1a O    24.4565  -18.6414
            2   C1b C    25.7251  -17.9490
            3   C1b C    26.9246  -18.6414
            4   C1b C    28.1239  -17.9490
            5   C1b C    29.3232  -18.6414
            6   C1b C    30.5500  -17.9333
            7   C1b C    31.7340  -18.6172
            8   C1b C    32.9273  -17.9285
            9   C1b C    34.1155  -18.6147
            10  C1b C    35.3066  -17.9272
            11  C1b C    36.4958  -18.6141
            12  C1b C    37.6864  -17.9268
            13  C1b C    38.8759  -18.6139
            14  C1b C    40.0663  -17.9268
            15  C1a C    41.2560  -18.6139
BOND        14
            1     4   5 1
            2     1   2 1
            3     2   3 1
            4     3   4 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       D05098                      Drug
NAME        Nabazenil (USAN/INN)
FORMULA     C35H55NO3
EXACT_MASS  537.4182
MOL_WEIGHT  537.8161
EFFICACY    Anticonvulsant
DBLINKS     CAS: 58019-65-1
            PubChem: 47206823
            LigandBox: D05098
            NIKKAJI: J326.179D
ATOM        39
            1   C1y C     7.6300  -23.8000
            2   C1x C     7.6300  -25.2000
            3   C2y C     8.8200  -25.9000
            4   C2y C    10.0800  -25.2000
            5   C1x C    10.0800  -23.8000
            6   C1x C     8.8200  -23.1000
            7   C1z C     8.8200  -27.3000
            8   O2x O    10.0800  -28.0000
            9   C8y C    11.2700  -27.3000
            10  C8y C    11.2700  -25.9000
            11  C8x C    12.4600  -28.0000
            12  C8y C    13.7200  -27.3000
            13  C8x C    13.7200  -25.9000
            14  C8y C    12.4600  -25.2000
            15  C1a C     6.4400  -23.1000
            16  C1a C     7.6300  -28.0000
            17  C1a C     8.8200  -28.7000
            18  O7a O    12.4600  -23.8000
            19  C7a C    13.6500  -23.1000
            20  C1b C    14.8400  -23.8000
            21  O6a O    13.6500  -21.7000
            22  C1b C    16.0300  -23.1000
            23  C1b C    17.2200  -23.8000
            24  N1y N    18.4100  -23.1000
            25  C1x C    18.4100  -21.7000
            26  C1x C    19.5300  -20.7900
            27  C1x C    20.8600  -21.1400
            28  C1x C    21.4900  -22.4000
            29  C1x C    20.8600  -23.6600
            30  C1x C    19.5300  -23.9400
            31  C1c C    14.9266  -28.0100
            32  C1c C    16.1363  -27.3247
            33  C1b C    17.3566  -28.0430
            34  C1b C    18.5658  -27.3587
            35  C1b C    19.7652  -28.0651
            36  C1b C    20.9624  -27.3876
            37  C1a C    22.1370  -28.0793
            38  C1a C    14.9151  -29.4000
            39  C1a C    16.1476  -25.9002
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17    1  15 1
            18    7  16 1
            19    7  17 1
            20   14  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   27  28 1
            28   25  24 1
            29   28  29 1
            30   26  27 1
            31   25  26 1
            32   29  30 1
            33   30  24 1
            34   12  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  38 1
            42   32  39 1
///
ENTRY       D05099                      Drug
NAME        Nabilone (USAN/INN);
            Cesamet (TN)
FORMULA     C24H36O3
EXACT_MASS  372.2664
MOL_WEIGHT  372.5408
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      ATC code: A04AD11
            Product: D05099<US>
EFFICACY    Anti-emetic, Minor tranquilizer, Cannabinoid receptor agonist
COMMENT     Cannabinol derivative
TARGET      CNR [HSA:1268 1269] [KO:K04277 K04278]
INTERACTION  
DBLINKS     CAS: 51022-71-0
            PubChem: 47206824
            LigandBox: D05099
ATOM        27
            1   C1y C    17.9915  -18.8133
            2   C8y C    19.1687  -19.4953
            3   C1y C    16.8026  -19.4953
            4   C1x C    17.9972  -17.4495
            5   C8y C    19.1687  -20.8708
            6   C8y C    20.3577  -18.8133
            7   C1z C    16.8026  -20.8708
            8   C1x C    15.6193  -18.8076
            9   C5x C    16.8084  -16.7618
            10  O2x O    17.9915  -21.5526
            11  C8x C    20.3577  -21.5526
            12  C8x C    21.5351  -19.4953
            13  O1a O    20.3577  -17.4438
            14  C1a C    16.8200  -22.5433
            15  C1a C    15.2348  -21.5818
            16  C1x C    15.6193  -17.4438
            17  O5x O    16.8141  -15.3981
            18  C8y C    21.5351  -20.8708
            19  C1d C    22.7182  -21.5526
            20  C1b C    23.9071  -20.8648
            21  C1b C    25.0843  -21.5468
            22  C1b C    26.2733  -20.8648
            23  C1b C    27.4505  -21.5468
            24  C1a C    21.7282  -22.5425
            25  C1a C    23.7081  -22.5425
            26  C1b C    28.6504  -20.8565
            27  C1a C    29.8479  -21.5505
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 2
            17   11  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1
            24    9  16 1
            25   12  18 1
            26   19  24 1
            27   19  25 1
            28   23  26 1
            29   26  27 1
///
ENTRY       D05100                      Drug
NAME        Nabitan hydrochloride (USAN)
FORMULA     C35H52N2O3. HCl
EXACT_MASS  584.3745
MOL_WEIGHT  585.2599
EFFICACY    Analgesic
DBLINKS     CAS: 49637-08-3
            PubChem: 47206825
            LigandBox: D05100
            NIKKAJI: J244.971D
ATOM        41
            1   X   Cl   35.5576  -25.8410
            2   C1x C    18.9700  -24.9900
            3   C1x C    18.9700  -26.3900
            4   C2y C    20.1824  -27.0900
            5   C2y C    21.3949  -26.3900
            6   C1x C    21.3949  -24.9900
            7   N1y N    20.1824  -24.2900
            8   C1z C    20.1824  -28.4900
            9   O2x O    21.3949  -29.1900
            10  C8y C    22.6073  -28.4900
            11  C8y C    22.6073  -27.0900
            12  C8x C    23.8197  -29.1900
            13  C8y C    25.0322  -28.4900
            14  C8x C    25.0322  -27.0900
            15  C8y C    23.8197  -26.3900
            16  C1a C    18.9533  -29.1998
            17  C1a C    20.1824  -29.8900
            18  C1b C    20.1824  -22.8902
            19  C3b C    18.9532  -22.1803
            20  O7a O    23.8197  -24.9901
            21  C7a C    25.0174  -24.2986
            22  C1b C    26.2055  -24.9847
            23  O6a O    25.0175  -22.8903
            24  C1b C    27.3964  -24.2970
            25  C1b C    28.5860  -24.9838
            26  N1y N    29.7762  -24.2966
            27  C1x C    30.9661  -24.9836
            28  C1x C    32.1786  -24.2836
            29  C1x C    32.1786  -22.8836
            30  C1x C    30.9887  -22.1966
            31  C1x C    29.7762  -22.8966
            32  C1c C    26.2653  -29.2022
            33  C1c C    27.4715  -28.5060
            34  C1b C    28.6533  -29.1885
            35  C1b C    29.8476  -28.4990
            36  C1b C    31.0353  -29.1849
            37  C1b C    32.2266  -28.4972
            38  C1a C    33.4159  -29.1840
            39  C1a C    26.2650  -30.5899
            40  C1a C    27.4720  -27.0904
            41  C3a C    17.7408  -21.4803
BOND        43
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    5  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    8  16 1
            18    8  17 1
            19    7  18 1
            20   18  19 1
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   26  31 1
            34   13  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   32  39 1
            42   33  40 1
            43   19  41 3
///
ENTRY       D05101                      Drug
NAME        Naboctate hydrochloride (USAN)
FORMULA     C33H53NO3. HCl
EXACT_MASS  547.3792
MOL_WEIGHT  548.2398
EFFICACY    Anti-emetic, Antiglaucoma
DBLINKS     CAS: 73747-21-4
            PubChem: 47206826
            LigandBox: D05101
ATOM        38
            1   C2y C    11.6883  -15.8396
            2   C8y C    12.8729  -16.5259
            3   C2y C    10.4919  -16.5259
            4   C1x C    11.6941  -14.4672
            5   C8y C    12.8729  -17.9100
            6   C8y C    14.0694  -15.8396
            7   C1z C    10.4919  -17.9100
            8   C1x C     9.3012  -15.8338
            9   C1y C    10.4978  -13.7751
            10  O2x O    11.6883  -18.5961
            11  C8x C    14.0694  -18.5961
            12  C8x C    15.2543  -16.5259
            13  O7a O    14.0694  -14.4614
            14  C1a C    10.5094  -19.5931
            15  C1a C     8.9142  -18.6255
            16  C1x C     9.3012  -14.4614
            17  C8y C    15.2543  -17.9100
            18  C1c C    16.4448  -18.5961
            19  C1b C    17.6412  -17.9040
            20  C1b C    18.8258  -18.5903
            21  C1b C    20.0223  -17.9040
            22  C1b C    21.2070  -18.5903
            23  C7a C    15.3049  -13.7483
            24  C1b C    16.5034  -14.4405
            25  O6a O    15.3051  -12.3345
            26  C1b C    17.7005  -13.7495
            27  C1b C    18.8981  -14.4411
            28  N1c N    20.0957  -13.7498
            29  C1b C    21.2930  -14.4413
            30  C1a C    16.4458  -20.0121
            31  C1b C    22.4144  -17.8956
            32  C1b C    23.6195  -18.5940
            33  C1a C    24.8154  -17.9060
            34  C1a C    10.5004  -12.3900
            35  C1a C    22.5048  -13.7419
            36  C1b C    20.0960  -12.3200
            37  C1a C    21.3041  -11.6228
            38  X   Cl   28.4200  -15.9600
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    7  10 1
            23    9  16 1
            24   12  17 1
            25   13  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   18  30 1
            33   22  31 1
            34   31  32 1
            35   32  33 1
            36    9  34 1
            37   29  35 1
            38   28  36 1
            39   36  37 1
///
ENTRY       D05102                      Drug
NAME        Nafenopin (USAN/INN)
FORMULA     C20H22O3
EXACT_MASS  310.1569
MOL_WEIGHT  310.3869
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      Same as: C11371
EFFICACY    Antihyperlipidemic
COMMENT     Fibrates
INTERACTION  
DBLINKS     CAS: 3771-19-5
            PubChem: 47206827
            ChEBI: 7449 77649
            LigandBox: D05102
            NIKKAJI: J8.248A
ATOM        23
            1   C8x C    31.1837  -16.0016
            2   C8x C    31.1837  -17.4015
            3   C8x C    28.7602  -16.0016
            4   C8x C    29.9684  -15.3016
            5   C8y C    28.7602  -17.4015
            6   C8y C    29.9718  -18.0955
            7   C1x C    29.9765  -19.4919
            8   C1x C    28.7697  -20.1940
            9   C1x C    27.5581  -19.5000
            10  C1y C    27.5534  -18.1038
            11  C8y C    23.9196  -16.0153
            12  O2a O    22.7024  -15.3132
            13  C8x C    23.9079  -17.4080
            14  C8x C    25.1248  -15.3072
            15  C1d C    21.4912  -16.0153
            16  C8x C    25.1248  -18.1042
            17  C8x C    26.3361  -16.0036
            18  C6a C    20.2800  -15.3132
            19  C1a C    22.3807  -17.1504
            20  C1a C    20.6838  -17.1446
            21  C8y C    26.3361  -17.4080
            22  O6a O    19.0689  -16.0153
            23  O6a O    20.2800  -13.9146
BOND        25
            1     1   2 2
            2     2   6 1
            3     5   3 1
            4     3   4 2
            5     4   1 1
            6     5   6 2
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10   5 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
            15   12  15 1
            16   13  16 1
            17   14  17 2
            18   15  18 1
            19   15  19 1
            20   15  20 1
            21   16  21 2
            22   18  22 1
            23   18  23 2
            24   17  21 1
            25   21  10 1
///
ENTRY       D05103                      Drug
NAME        Nafimidone hydrochloride (USAN)
FORMULA     C15H12N2O. HCl
EXACT_MASS  272.0716
MOL_WEIGHT  272.7295
EFFICACY    Anticonvulsant
DBLINKS     CAS: 70891-37-1
            PubChem: 47206828
            LigandBox: D05103
ATOM        19
            1   C8x C    25.4951  -15.6300
            2   C8x C    25.4951  -17.0322
            3   C8x C    26.7094  -17.7332
            4   C8y C    27.9237  -17.0322
            5   C8y C    27.9237  -15.6300
            6   C8x C    26.7094  -14.9290
            7   C8x C    29.1380  -17.7332
            8   C8y C    30.3522  -17.0322
            9   C8x C    30.3522  -15.6300
            10  C8x C    29.1380  -14.9290
            11  C5a C    31.5516  -17.7247
            12  C1b C    32.7417  -17.0377
            13  O5a O    31.5517  -19.1351
            14  N4y N    33.9344  -17.7263
            15  C8x C    33.9344  -19.1263
            16  N5x N    35.2659  -19.5589
            17  C8x C    36.0888  -18.4263
            18  C8x C    35.2659  -17.2937
            19  X   Cl   38.6752  -17.8033
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
///
ENTRY       D05104                      Drug
NAME        Naflocort (USAN);
            Naflocort monohydrate
FORMULA     C29H33FO4. H2O
EXACT_MASS  482.2469
MOL_WEIGHT  482.5836
EFFICACY    Anti-inflammatory (topical)
COMMENT     Adrenocortical steroid
DBLINKS     CAS: 80738-47-2
            PubChem: 47206829
            LigandBox: D05104
ATOM        35
            1   O0  O    20.5361  -26.8918
            2   C2x C     9.4500  -24.6400
            3   C5x C     9.4500  -26.0400
            4   C2x C    10.6400  -26.7400
            5   C2y C    11.9000  -26.0400
            6   C1z C    11.9000  -24.6400
            7   C2x C    10.6400  -23.9400
            8   C1x C    13.0900  -26.7400
            9   C1x C    14.2800  -26.0400
            10  C1y C    14.2800  -24.6400
            11  C1z C    13.0900  -23.9400
            12  C1y C    15.5400  -23.9400
            13  C1z C    15.5400  -22.5400
            14  C1x C    14.2800  -21.8400
            15  C1y C    13.0900  -22.5400
            16  C1x C    17.9200  -23.9400
            17  C1y C    17.9200  -22.5400
            18  C1z C    16.7300  -21.8400
            19  O5x O     8.2600  -26.7400
            20  C1a C    15.5400  -21.1400
            21  O1a O    11.9000  -21.8400
            22  C1a C    11.9000  -23.2400
            23  X   F    13.0900  -25.3400
            24  C1x C    17.3987  -20.6322
            25  C8y C    18.7793  -20.6298
            26  C1x C    19.3200  -22.5400
            27  C8y C    19.9599  -21.4101
            28  C8x C    21.2824  -20.7845
            29  C8x C    21.2969  -19.3871
            30  C8x C    20.1163  -18.6068
            31  C8x C    18.7938  -19.2323
            32  C5a C    16.7300  -20.0900
            33  O5a O    17.9424  -19.3900
            34  C1b C    15.5176  -19.3900
            35  O1a O    14.3221  -20.0804
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   13  18 1
            20    3  19 2
            21   13  20 1 #Up
            22   15  21 1 #Up
            23    6  22 1 #Up
            24   11  23 1 #Down
            25   17  18 1
            26   24  25 1
            27   24  18 1
            28   17  26 1
            29   26  27 1
            30   27  25 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   25  31 2
            36   18  32 1 #Up
            37   32  33 2
            38   32  34 1
            39   34  35 1
///
ENTRY       D05105                      Drug
NAME        Nafomine malate (USAN)
FORMULA     C12H13NO. C4H6O5
EXACT_MASS  321.1212
MOL_WEIGHT  321.3252
EFFICACY    Muscle relaxant
DBLINKS     CAS: 23247-36-1
            PubChem: 47206830
            LigandBox: D05105
            NIKKAJI: J244.539E
ATOM        23
            1   C8x C    19.1890  -18.7763
            2   C8x C    19.1890  -20.1777
            3   C8x C    20.4026  -20.8784
            4   C8y C    21.6164  -20.1777
            5   C8y C    21.6164  -18.7763
            6   C8x C    20.4026  -18.0755
            7   C8x C    22.8300  -20.8784
            8   C8x C    24.0437  -20.1777
            9   C8y C    24.0437  -18.7763
            10  C8y C    22.8300  -18.0755
            11  C1b C    22.8300  -16.6741
            12  C1a C    25.2425  -18.0840
            13  O2a O    24.0458  -15.9722
            14  N1a N    25.2435  -16.6639
            15  O6a O    28.5548  -18.5855
            16  C6a C    29.7685  -19.2863
            17  C1c C    30.9823  -18.5855
            18  C1b C    32.1959  -19.2863
            19  C6a C    33.4097  -18.5855
            20  O6a O    34.6235  -19.2863
            21  O6a O    29.7685  -20.6877
            22  O6a O    33.4097  -17.1842
            23  O1a O    30.9823  -17.1843
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    9  12 1
            14   11  13 1
            15   13  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   16  21 2
            22   19  22 2
            23   17  23 1
///
ENTRY       D05106                      Drug
NAME        Nafoxidine hydrochloride (USAN)
FORMULA     C29H31NO2. HCl
EXACT_MASS  461.2122
MOL_WEIGHT  462.0229
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic, Selective estrogen receptor modulator (SERM)
COMMENT     non-steroidal estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 1847-63-8
            PubChem: 47206831
            LigandBox: D05106
            NIKKAJI: J327.482I
ATOM        33
            1   X   Cl   29.4000  -22.8900
            2   C1x C    13.9300  -19.4600
            3   C8y C    13.9300  -20.8600
            4   C8y C    15.1424  -21.5600
            5   C2y C    16.3549  -20.8600
            6   C2y C    16.3549  -19.4600
            7   C1x C    15.1424  -18.7600
            8   C8x C    12.7176  -21.5600
            9   C8y C    12.7176  -22.9600
            10  C8x C    13.9300  -23.6600
            11  C8x C    15.1424  -22.9600
            12  C8y C    17.5860  -21.5710
            13  C8x C    17.5857  -22.9599
            14  C8x C    18.7980  -23.6602
            15  C8y C    20.0106  -22.9605
            16  C8x C    20.0109  -21.5716
            17  C8x C    18.7986  -20.8713
            18  C8y C    17.5860  -18.7490
            19  C8x C    18.7912  -19.4447
            20  C8x C    20.0035  -18.7446
            21  C8x C    20.0035  -17.3446
            22  C8x C    18.7983  -16.6489
            23  C8x C    17.5859  -17.3490
            24  O2a O    21.2324  -23.6600
            25  C1b C    22.4449  -22.9600
            26  C1b C    23.6573  -23.6600
            27  N1y N    24.8697  -22.9600
            28  C1x C    25.9876  -23.7760
            29  C1x C    27.1053  -22.9633
            30  C1x C    26.6779  -21.6492
            31  C1x C    25.2959  -21.6496
            32  O2a O    11.5221  -23.6504
            33  C1a C    10.3347  -22.9649
BOND        36
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     3   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   12  17 2
            19    6  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   15  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   27  31 1
            35    9  32 1
            36   32  33 1
///
ENTRY       D05107                      Drug
NAME        Nafronyl oxalate (USAN);
            Naftidrofuryl oxalate;
            Praxilene (TN)
FORMULA     C24H33NO3. C2H2O4
EXACT_MASS  473.2414
MOL_WEIGHT  473.5586
REMARK      ATC code: C04AX21
            Chemical structure group: DG00290
EFFICACY    Vasodilator (peripheral), Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 3200-06-4
            PubChem: 47206832
            LigandBox: D05107
            NIKKAJI: J342.699H
ATOM        34
            1   C6a C    39.6341  -17.9399
            2   C6a C    40.8691  -17.2302
            3   O6a O    38.3921  -17.2302
            4   O6a O    39.6341  -19.4437
            5   O6a O    42.1112  -17.9399
            6   O6a O    40.8691  -15.9409
            7   C8x C    21.9497  -19.2758
            8   C8x C    21.9497  -20.6824
            9   C8x C    23.1678  -21.3857
            10  C8y C    24.3861  -20.6824
            11  C8y C    24.3861  -19.2758
            12  C8x C    23.1678  -18.5725
            13  C8x C    25.6042  -21.3857
            14  C8x C    26.8223  -20.6824
            15  C8x C    26.8223  -19.2758
            16  C8y C    25.6042  -18.5725
            17  C1b C    25.6042  -17.1658
            18  C1c C    26.8245  -16.4613
            19  C7a C    28.0266  -17.1556
            20  C1b C    26.8245  -15.0561
            21  O7a O    29.2190  -16.4671
            22  O6a O    28.0267  -18.5722
            23  C1b C    30.4162  -17.1586
            24  C1b C    31.6112  -16.4686
            25  N1c N    32.8070  -17.1593
            26  C1b C    34.0027  -16.4690
            27  C1a C    35.1981  -17.1595
            28  C1b C    32.8069  -18.5723
            29  C1a C    34.0055  -19.2643
            30  C1y C    28.0286  -14.3608
            31  O2x O    28.0286  -12.9608
            32  C1x C    29.3601  -14.7934
            33  C1x C    30.1830  -13.6608
            34  C1x C    29.3601  -12.5282
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21   19  21 1
            22   19  22 2
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   25  28 1
            29   28  29 1
            30   20  30 1
            31   30  31 1
            32   30  32 1
            33   32  33 1
            34   33  34 1
            35   31  34 1
///
ENTRY       D05108                      Drug
NAME        Naftalofos (USAN/INN);
            Maretin (TN)
FORMULA     C16H16NO6P
EXACT_MASS  349.0715
MOL_WEIGHT  349.2751
EFFICACY    Anthelmintic (veterinary)
COMMENT     Organophosphorous compound
DBLINKS     CAS: 1491-41-4
            PubChem: 47206833
            LigandBox: D05108
            NIKKAJI: J206.696C
ATOM        24
            1   C8x C    10.1500  -18.4100
            2   C8x C    10.1500  -19.8100
            3   C8x C    11.3624  -20.5100
            4   C8y C    12.5749  -19.8100
            5   C8y C    12.5749  -18.4100
            6   C8y C    11.3624  -17.7100
            7   C8x C    13.7873  -20.5100
            8   C8x C    14.9997  -19.8100
            9   C8x C    14.9997  -18.4100
            10  C8y C    13.7873  -17.7100
            11  C5x C    13.7873  -16.3100
            12  N1y N    12.5749  -15.6100
            13  C5x C    11.3624  -16.3100
            14  O5x O    10.1333  -15.6002
            15  O5x O    15.0018  -15.6088
            16  O2b O    12.5749  -14.2102
            17  P1b P    12.5749  -12.8102
            18  O3b O    12.5749  -11.4102
            19  O2b O    11.2000  -12.8102
            20  O2b O    14.0000  -12.8102
            21  C1b C    10.5001  -14.0225
            22  C1a C     9.1002  -14.0225
            23  C1b C    14.6999  -14.0225
            24  C1a C    16.0998  -14.0225
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    6  13 1
            16   13  14 2
            17   11  15 2
            18   12  16 1
            19   16  17 1
            20   17  18 2
            21   17  19 1
            22   17  20 1
            23   19  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
///
ENTRY       D05109                      Drug
NAME        Nagrestipen (USAN/INN)
FORMULA     C338H516N88O108S4
EXACT_MASS  7663.6473
MOL_WEIGHT  7668.4984
SEQUENCE    SLAADTPTAC CFSYTSRQIP QNFIAAYFET SSQCSKPGVI FLTKRSRQVC ADPSEEWVQK
            YVSDLELSA (Disulfide bridge: 10-34, 11-50)
  TYPE      Peptide
EFFICACY    Hematopoietic inhibitor
DBLINKS     CAS: 166089-33-4
            PubChem: 47206834
///
ENTRY       D05110                      Drug
NAME        Nalidixate sodium (USAN);
            Nalidixate sodium monohydrate
FORMULA     C12H11N2O3. Na. H2O
EXACT_MASS  272.0773
MOL_WEIGHT  272.2324
CLASS       Antibacterial
             DG01550  Quinolone
REMARK      ATC code: J01MB02
            Chemical structure group: DG00630
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 15769-77-4
            PubChem: 47206835
            LigandBox: D05110
            NIKKAJI: J2.207.957C
ATOM        19
            1   C8y C    24.4685  -17.3910
            2   C8y C    24.4685  -15.9905
            3   N4y N    25.6963  -18.1008
            4   N5x N    23.2472  -18.1071
            5   C8y C    25.6836  -15.2743
            6   C8x C    23.2472  -15.2936
            7   C8x C    26.8773  -17.3975
            8   C1b C    25.6899  -19.4883
            9   C8y C    22.0386  -17.3910
            10  C8y C    26.9113  -15.9776
            11  O5x O    25.6770  -13.8803
            12  C8x C    22.0386  -15.9905
            13  C1a C    24.4878  -20.1854
            14  C1a C    20.8301  -18.0816
            15  C6a C    28.1134  -15.2807
            16  O6a O    29.3221  -15.9713 #-
            17  O6a O    28.1706  -13.8868
            18  Z   Na   31.5000  -15.9600 #+
            19  O0  O    32.7600  -18.1300
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 2
            18    9  12 1
///
ENTRY       D05111                      Drug
NAME        Nalmefene (USAN/INN);
            Selincro (TN)
FORMULA     C21H25NO3
EXACT_MASS  339.1834
MOL_WEIGHT  339.4281
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
             DG01587  Opioid receptor agonist/antagonist
REMARK      Same as: C08027
            ATC code: N07BB05
            Chemical structure group: DG00998
            Product (DG00998): D02104<US> D10812<JP>
EFFICACY    Antialcohol dependence, Narcotic antagonist, Opioid receptor partial agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 55096-26-9
            PubChem: 47206836
            ChEBI: 7457
            LigandBox: D05111
            NIKKAJI: J23.288B
ATOM        25
            1   C1z C    15.9094   -8.6246
            2   C8y C    15.9094   -7.2929
            3   C1z C    17.1009   -9.3254
            4   C1y C    14.7880   -9.2553
            5   C1x C    17.1009   -7.9938
            6   C8y C    14.7880   -6.6621
            7   C8y C    17.1009   -6.6621
            8   C1y C    18.2223   -8.6246
            9   C1x C    17.1009  -10.5870
            10  O2x O    13.5264   -7.9237
            11  C2y C    14.7880  -10.5870
            12  C1x C    19.3437   -7.9938
            13  C8y C    14.7880   -5.3304
            14  C1x C    18.2223   -7.3630
            15  C8x C    17.1009   -5.3304
            16  N1y N    19.3437   -9.3254
            17  C1x C    15.9094  -11.2879
            18  C2a C    13.7367  -11.2879
            19  C8x C    15.9795   -4.6996
            20  O1a O    13.7367   -4.6996
            21  O1a O    18.3624  -10.2366
            22  C1b C    20.7454   -9.3254
            23  C1y C    21.4463  -10.5169
            24  C1x C    21.3941  -11.9203
            25  C1x C    22.6135  -11.1917
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   23  25 1
            30   24  25 1
///
ENTRY       D05112                      Drug
NAME        Nalmexone hydrochloride (USAN)
FORMULA     C21H25NO4. HCl
EXACT_MASS  391.155
MOL_WEIGHT  391.8884
EFFICACY    Analgesic, Narcotic antagonist
DBLINKS     CAS: 16676-27-0
            PubChem: 47206837
            LigandBox: D05112
            NIKKAJI: J243.848H
ATOM        27
            1   X   Cl   36.7500  -15.3300
            2   C1z C    29.4000  -17.5000
            3   C8y C    29.4000  -16.1700
            4   C1z C    30.5900  -18.2000
            5   C1y C    28.2800  -18.1300
            6   C1x C    30.5900  -16.8700
            7   C8y C    28.2800  -15.5400
            8   C8y C    30.5900  -15.5400
            9   C1y C    31.7100  -17.5000
            10  C1x C    30.5900  -19.4600
            11  O2x O    27.0200  -16.8000
            12  C5x C    28.2800  -19.4600
            13  C1x C    32.8300  -16.8700
            14  C8y C    28.2800  -14.2100
            15  C1x C    31.7100  -16.2400
            16  C8x C    30.5900  -14.2100
            17  N1y N    32.8300  -18.2000
            18  C1x C    29.4000  -20.1600
            19  C8x C    29.4700  -13.5800
            20  O1a O    27.2300  -13.5800
            21  O1a O    31.8500  -19.1100
            22  C1b C    34.2300  -18.2000
            23  C2b C    34.9300  -19.3900
            24  O5x O    27.0900  -20.1600
            25  C2c C    36.3300  -19.3900
            26  C1a C    37.0300  -20.6024
            27  C1a C    37.0300  -18.1776
BOND        30
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   14  19 2
            18   14  20 1
            19    7  11 1
            20    9  15 1
            21   12  18 1
            22   13  17 1
            23   16  19 1
            24    4  21 1 #Up
            25   17  22 1
            26   22  23 1
            27   12  24 2
            28   23  25 2
            29   25  26 1
            30   25  27 1
///
ENTRY       D05113                      Drug
NAME        Naltrexone (USAN/INN);
            Vivitrol (TN)
FORMULA     C20H23NO4
EXACT_MASS  341.1627
MOL_WEIGHT  341.4009
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Same as: C07253
            ATC code: N07BB04
            Chemical structure group: DG00997
            Product (DG00997): D05113<US> D02095<US>
            Product (mixture): D10751<US>
EFFICACY    Antialcohol dependence, Narcotic antagonist, Opioid receptor antagonist
  DISEASE   Alcohol Dependence [DS:H01611]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 16590-41-3
            PubChem: 47206838
            ChEBI: 7465
            LigandBox: D05113
            NIKKAJI: J9.044A
ATOM        25
            1   C1z C    46.6394  -16.7446
            2   C8y C    46.6394  -15.4129
            3   C1z C    47.8309  -17.4454
            4   C1y C    45.5180  -17.3753
            5   C1x C    47.8309  -16.1138
            6   C8y C    45.5180  -14.7821
            7   C8y C    47.8309  -14.7821
            8   C1y C    48.9523  -16.7446
            9   C1x C    47.8309  -18.7070
            10  O2x O    44.2564  -16.0437
            11  C5x C    45.5180  -18.7070
            12  C1x C    50.0737  -16.1138
            13  C8y C    45.5180  -13.4504
            14  C1x C    48.9523  -15.4830
            15  C8x C    47.8309  -13.4504
            16  N1y N    50.0737  -17.4454
            17  C1x C    46.6394  -19.4079
            18  C8x C    46.7095  -12.8196
            19  O1a O    44.4667  -12.8196
            20  O1a O    49.0924  -18.3566
            21  C1b C    51.4754  -17.4454
            22  C1y C    52.1763  -18.6369
            23  C1x C    52.1241  -20.0403
            24  C1x C    53.3435  -19.3117
            25  O5x O    44.2872  -19.3893
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   13  18 2
            18   13  19 1
            19    6  10 1
            20    8  14 1
            21   11  17 1
            22   12  16 1
            23   15  18 1
            24    3  20 1 #Up
            25   16  21 1
            26   21  22 1
            27   22  23 1
            28   22  24 1
            29   23  24 1
            30   11  25 2
///
ENTRY       D05114                      Drug
NAME        Naminidil (USAN/INN)
FORMULA     C15H19N5
EXACT_MASS  269.164
MOL_WEIGHT  269.3449
EFFICACY    Hair growth stimulant, Vasodilator
COMMENT     Treatment of hair loss
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
            ABCC9(SUR2)/KCNJ11(KIR6.2) [HSA:10060 3767] [KO:K05033 K05004]
DBLINKS     CAS: 220641-11-2
            PubChem: 47206839
            LigandBox: D05114
ATOM        20
            1   C8y C    13.1600  -17.5700
            2   C8x C    13.1600  -16.1700
            3   C8x C    14.3500  -15.4700
            4   C8y C    15.6100  -16.1700
            5   C8x C    15.6100  -17.5700
            6   C8x C    14.3500  -18.2700
            7   C3b C    11.9700  -18.2700
            8   N1b N    16.8000  -15.4700
            9   N3a N    10.7100  -18.9700
            10  C2c C    18.0181  -16.1601
            11  N2b N    19.1995  -15.4650
            12  N1b N    17.9598  -17.5694
            13  C3b C    19.1639  -18.3329
            14  C1c C    20.4049  -16.1480
            15  N3a N    20.3763  -19.0329
            16  C1d C    21.5761  -15.4591
            17  C1a C    20.4169  -17.5692
            18  C1a C    22.7885  -14.7591
            19  C1a C    20.8719  -14.2508
            20  C1a C    22.2816  -16.6697
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 3
            10    8  10 1
            11   10  11 2
            12   10  12 1
            13   12  13 1
            14   11  14 1
            15   13  15 3
            16   14  16 1
            17   14  17 1 #Up
            18   16  18 1
            19   16  19 1
            20   16  20 1
///
ENTRY       D05115                      Drug
NAME        Namoxyrate (USAN/INN)
FORMULA     C16H16O2. C4H11NO
EXACT_MASS  329.1991
MOL_WEIGHT  329.4333
EFFICACY    Analgesic
DBLINKS     CAS: 1234-71-5
            PubChem: 47206840
            LigandBox: D05115
ATOM        24
            1   C8x C     6.2922   -5.1177
            2   C8y C     6.2922   -6.5185
            3   C8x C     7.5082   -7.2189
            4   C8x C     8.7171   -6.5185
            5   C8y C     8.7171   -5.1177
            6   C8x C     7.5082   -4.4173
            7   C8y C     9.9306   -4.4182
            8   C8x C    11.1412   -5.1211
            9   C8x C    12.4249   -4.4216
            10  C8x C    12.3559   -3.0208
            11  C8x C    11.1432   -2.3195
            12  C8x C     9.9295   -3.0191
            13  C1c C     5.0824   -7.2189
            14  C6a C     3.8726   -6.5185
            15  O6a O     2.6629   -7.2189
            16  O6a O     3.8726   -5.1177
            17  C1b C     5.0825   -8.6097
            18  C1a C     3.8908   -9.2981
            19  C1b C    13.9871   -9.6072
            20  N1c N    12.7799   -8.9074
            21  C1b C    15.2000   -8.9074
            22  C1a C    11.5727   -9.6072
            23  C1a C    12.7799   -7.5137
            24  O1a O    16.4073   -9.6072
BOND        24
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12   7 1
            11    6   1 1
            12    2  13 1
            13   13  14 1
            14    5   7 1
            15   14  15 1
            16    1   2 2
            17   14  16 2
            18   13  17 1
            19   17  18 1
            20   19  20 1
            21   19  21 1
            22   20  22 1
            23   20  23 1
            24   21  24 1
///
ENTRY       D05116                      Drug
NAME        Nandrolone cyclotate (USAN)
FORMULA     C28H38O3
EXACT_MASS  422.2821
MOL_WEIGHT  422.5995
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 22263-51-0
            PubChem: 47206841
            LigandBox: D05116
            NIKKAJI: J11.415D
ATOM        31
            1   C1y C     9.3100   -8.0500
            2   C1y C     8.1200   -8.7500
            3   C1z C     9.3100   -6.6500
            4   C1x C    11.6900   -8.0500
            5   C1y C     6.9300   -8.0500
            6   C1x C     8.1200  -10.1500
            7   C1y C    10.5000   -5.9500
            8   C1x C     8.1200   -5.9500
            9   C1a C     9.3100   -5.2500
            10  C1x C    11.6900   -6.6500
            11  C1y C     5.7400   -8.7500
            12  C1x C     6.9300   -6.6500
            13  C1x C     6.9300  -10.8500
            14  O7a O    10.5000   -4.6200
            15  C2y C     5.7400  -10.1500
            16  C1x C     4.5500   -8.0500
            17  C7a C    11.6900   -3.9200
            18  C2x C     4.5500  -10.8500
            19  C1x C     3.3600   -8.7500
            20  O6a O    11.6900   -2.5200
            21  C5x C     3.3600  -10.1500
            22  O5x O     2.2400  -10.7800
            23  C1z C    12.8800   -4.6200
            24  C1x C    12.8686   -6.0200
            25  C1x C    14.0753   -6.7298
            26  C1z C    15.3634   -6.0397
            27  C2x C    15.3048   -4.6397
            28  C2x C    14.0981   -3.9299
            29  C1x C    13.5800   -5.8324
            30  C1a C    16.4667   -6.7298
            31  C1x C    14.5934   -4.8272
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 2
            22    7  10 1
            23    8  12 1
            24   13  15 1
            25   19  21 1
            26   17  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   23  29 1
            34   26  30 1
            35   26  31 1
            36   31  29 1
///
ENTRY       D05117                      Drug
NAME        Nantradol hydrochloride (USAN)
FORMULA     C27H35NO4. HCl
EXACT_MASS  473.2333
MOL_WEIGHT  474.032
EFFICACY    Analgesic
COMMENT     See Levonantradol [DR:D04717]
TARGET      CNR1 [HSA:1268] [KO:K04277]
DBLINKS     CAS: 65511-42-4
            PubChem: 47206842
            LigandBox: D05117
            NIKKAJI: J244.437B
ATOM        33
            1   C1x C    40.5300  -26.9500
            2   C1y C    40.5300  -28.3500
            3   C1y C    41.7200  -29.0500
            4   C1x C    42.9800  -28.3500
            5   C1x C    42.9800  -26.9500
            6   C1y C    41.7200  -26.2500
            7   C8y C    39.3400  -29.0500
            8   C8y C    39.3400  -30.4500
            9   N1x N    40.5300  -31.1500
            10  C1y C    41.7200  -30.4500
            11  C8y C    38.0800  -28.3500
            12  C8x C    36.8900  -29.0500
            13  C8y C    36.8900  -30.4500
            14  C8x C    38.0800  -31.1500
            15  O1a O    41.7200  -24.8500
            16  C1a C    42.9100  -31.1500
            17  O7a O    38.0800  -26.9500
            18  C7a C    36.8900  -26.2500
            19  C1a C    35.7000  -26.9500
            20  O6a O    36.8900  -24.8500
            21  O2a O    35.7000  -31.1500
            22  C1c C    34.5100  -30.4500
            23  C1b C    33.3200  -31.1500
            24  C1a C    34.5100  -29.0500
            25  C1b C    32.1300  -30.4500
            26  C1b C    30.9400  -31.1500
            27  C8y C    29.7500  -30.4500
            28  C8x C    29.7500  -29.0500
            29  C8x C    28.4900  -28.3500
            30  C8x C    27.3000  -29.0500
            31  C8x C    27.3000  -30.4500
            32  C8x C    28.4900  -31.1500
            33  X   Cl   47.4600  -28.5600
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17    6  15 1 #Down
            18   10  16 1 #Down
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
///
ENTRY       D05118                      Drug
NAME        Napactadine hydrochloride (USAN)
FORMULA     C14H16N2. HCl
EXACT_MASS  248.108
MOL_WEIGHT  248.7512
EFFICACY    Antidepressant
DBLINKS     CAS: 57166-13-9
            PubChem: 47206843
            LigandBox: D05118
            NIKKAJI: J244.430E
ATOM        17
            1   C8x C    11.9700  -15.4700
            2   C8x C    11.9700  -16.8700
            3   C8x C    13.1600  -17.5700
            4   C8y C    14.4200  -16.8700
            5   C8y C    14.4200  -15.4700
            6   C8x C    13.1600  -14.7700
            7   C8x C    15.6100  -17.5700
            8   C8x C    16.8000  -16.8700
            9   C8y C    16.8000  -15.4700
            10  C8x C    15.6100  -14.7700
            11  C1b C    17.9900  -14.7700
            12  C2c C    19.1800  -15.4700
            13  N1b N    20.4400  -14.7700
            14  N2b N    19.1800  -16.8700
            15  C1a C    20.3700  -17.5700
            16  C1a C    21.6300  -15.4700
            17  X   Cl   25.2700  -15.8900
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   14  15 1
            17   13  16 1
///
ENTRY       D05119                      Drug
NAME        Napamezole hydrochloride (USAN)
FORMULA     C14H16N2. HCl
EXACT_MASS  248.108
MOL_WEIGHT  248.7512
EFFICACY    Antidepressant
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 87495-33-8
            PubChem: 47206844
            LigandBox: D05119
ATOM        17
            1   C8x C    26.1212  -16.4731
            2   C8x C    26.1212  -17.8749
            3   C8x C    27.3351  -18.5758
            4   C8y C    28.5492  -17.8749
            5   C8y C    28.5492  -16.4731
            6   C8x C    27.3351  -15.7722
            7   C1x C    29.7631  -18.5758
            8   C1x C    30.9771  -17.8749
            9   C2y C    30.9771  -16.4731
            10  C2x C    29.7631  -15.7722
            11  C1b C    32.1762  -15.7807
            12  C2y C    33.3660  -16.4676
            13  N2x N    33.3676  -17.8694
            14  C1x C    34.7042  -18.3003
            15  C1x C    35.5271  -17.1623
            16  N1x N    34.6989  -16.0280
            17  X   Cl   38.0364  -17.9450
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
///
ENTRY       D05120                      Drug
NAME        Napitane mesylate (USAN)
FORMULA     C22H25NO2. CH4SO3
EXACT_MASS  431.1766
MOL_WEIGHT  431.5451
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Antidepressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 149189-73-1
            PubChem: 47206845
            LigandBox: D05120
ATOM        30
            1   C8y C    34.1480  -23.6976
            2   C8x C    34.1480  -25.0998
            3   C8x C    35.3399  -25.8009
            4   C8y C    36.5318  -25.0998
            5   C8y C    36.5318  -23.6976
            6   C8y C    35.3399  -22.9965
            7   C1y C    37.7938  -25.8009
            8   C1x C    38.9857  -25.0998
            9   C1x C    38.9857  -23.6976
            10  C1x C    37.7938  -22.9965
            11  O2x O    35.0595  -21.6644
            12  C1x C    33.6572  -21.5242
            13  O2x O    33.0963  -22.7862
            14  C1b C    37.7938  -27.2031
            15  N1y N    38.9857  -27.9043
            16  C1x C    38.9857  -29.3065
            17  C1x C    40.3178  -29.7973
            18  C1y C    41.1591  -28.6054
            19  C1x C    40.3178  -27.4836
            20  C8y C    42.4912  -28.6054
            21  C8x C    43.1923  -29.8674
            22  C8x C    44.5945  -29.8674
            23  C8x C    45.2956  -28.6054
            24  C8x C    44.6647  -27.4135
            25  C8x C    43.2624  -27.4135
            26  O1d O    48.8012  -24.8895
            27  S4a S    48.8012  -26.2917
            28  C1a C    47.3990  -26.2917
            29  O1d O    50.2034  -26.2917
            30  O1d O    48.8012  -27.6939
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15    1  13 1
            16    7  14 1 #Up
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   15  19 1
            23   18  20 1 #Up
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   20  25 1
            30   26  27 2
            31   27  28 1
            32   27  29 1
            33   27  30 2
///
ENTRY       D05121                      Drug
NAME        Naproxol (USAN/INN)
FORMULA     C14H16O2
EXACT_MASS  216.115
MOL_WEIGHT  216.2756
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
COMMENT     Propionic acid derivative
INTERACTION  
DBLINKS     CAS: 26159-36-4
            PubChem: 47206846
            ChEBI: 61022
            LigandBox: D05121
            NIKKAJI: J17.058E
ATOM        16
            1   C8x C     9.7300  -16.4500
            2   C8y C     9.7300  -17.8500
            3   C8x C    10.9424  -18.5500
            4   C8y C    12.1549  -17.8500
            5   C8y C    12.1549  -16.4500
            6   C8x C    10.9424  -15.7500
            7   C8x C    13.3673  -18.5500
            8   C8x C    14.5797  -17.8500
            9   C8y C    14.5797  -16.4500
            10  C8x C    13.3673  -15.7500
            11  O2a O     8.5176  -18.5500
            12  C1a C     7.3221  -17.8596
            13  C1c C    15.7773  -15.7585
            14  C1b C    16.9656  -16.4445
            15  O1a O    18.1564  -15.7569
            16  C1a C    15.7774  -14.3503
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 1 #Down
///
ENTRY       D05122                      Drug
NAME        Narasin (USP/INN);
            Narasin A;
            Monteban (TN)
FORMULA     C43H72O11
EXACT_MASS  764.5075
MOL_WEIGHT  765.0252
EFFICACY    Coccidiostat (veterinary), Growth stimulant (veterinary)
COMMENT     ionophore
DBLINKS     CAS: 55134-13-9
            PubChem: 47206847
            ChEBI: 183815
            LigandBox: D05122
            NIKKAJI: J12.902J
ATOM        54
            1   C1x C    18.6200  -21.1400
            2   C1y C    18.6200  -19.7400
            3   C1y C    19.8800  -19.0400
            4   O2x O    21.0700  -19.7400
            5   C1y C    21.0700  -21.1400
            6   C1y C    19.8800  -21.8400
            7   C1a C    19.8800  -23.2400
            8   C1a C    17.4300  -19.0400
            9   C1c C    19.8800  -17.6400
            10  C1b C    18.6200  -16.9400
            11  C1c C    22.2600  -21.8400
            12  C6a C    21.0700  -16.9400
            13  O6a O    22.2600  -17.6400
            14  O6a O    21.0700  -15.5400
            15  C1c C    23.5200  -21.1400
            16  C1c C    24.7100  -21.8400
            17  C5a C    25.9000  -21.1400
            18  C1c C    27.0900  -21.8400
            19  C1y C    28.2800  -21.1400
            20  C1a C    22.2600  -23.2400
            21  O1a O    23.5200  -19.7400
            22  C1a C    24.7100  -23.2400
            23  C1b C    27.0900  -23.2400
            24  C1a C    28.2800  -23.9400
            25  O5a O    25.9000  -19.7400
            26  C1y C    28.2800  -19.7400
            27  C1x C    29.4700  -19.0400
            28  C1y C    30.6600  -19.7400
            29  C1z C    30.6600  -21.1400
            30  O2x O    29.4700  -21.8400
            31  C1a C    27.0200  -19.0400
            32  C1a C    31.9200  -19.0400
            33  O2x O    31.9200  -20.4400
            34  C1z C    33.1100  -21.1400
            35  C1y C    33.1100  -22.5400
            36  C2x C    31.9200  -23.2400
            37  C2x C    30.6600  -22.5400
            38  O1a O    34.3700  -23.2400
            39  C1x C    33.1100  -19.7400
            40  C1x C    34.4400  -19.3200
            41  C1z C    35.2800  -20.4400
            42  O2x O    34.4400  -21.5600
            43  C1y C    36.6100  -20.4400
            44  C1x C    37.3800  -19.1800
            45  C1x C    38.7800  -19.1800
            46  C1z C    39.4800  -20.4400
            47  C1y C    38.7800  -21.6300
            48  O2x O    37.3800  -21.6300
            49  C1a C    35.9800  -19.2500
            50  C1a C    39.4100  -22.8200
            51  C1b C    40.4600  -19.4600
            52  O1a O    40.4600  -21.4200
            53  C1a C    41.7900  -19.8100
            54  C1a C    17.3600  -17.6400
BOND        58
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     2   8 1 #Down
            9     9  10 1 #Up
            10    3   9 1
            11    5  11 1
            12   12  13 1
            13   12  14 2
            14    9  12 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   11  20 1 #Down
            21   15  21 1 #Down
            22   16  22 1 #Up
            23   18  23 1 #Up
            24   23  24 1
            25   17  25 2
            26   19  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   19  30 1
            32   26  31 1 #Up
            33   28  32 1 #Up
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 2
            38   29  33 1 #Down
            39   29  37 1 #Up
            40   35  38 1 #Down
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   34  42 1 #Down
            45   41  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   34  39 1 #Up
            53   41  49 1 #Down
            54   47  50 1 #Down
            55   46  51 1 #Down
            56   46  52 1 #Up
            57   51  53 1
            58   10  54 1
///
ENTRY       D05123                      Drug
NAME        Nasaruplase beta (USAN/INN);
            Prolyse (TN)
FORMULA     C2031H3121N585O601S31
EXACT_MASS  46313.2981
MOL_WEIGHT  46343.0863
SEQUENCE    SNELHQVPSN CDCLNGGTCV SNKYFSNIHW CNCPKKFGGQ HCEIDKSKTC YEGNGHFYRG
            KASTDTMGRP CLPWNSATVL QQTYHAHRSD ALQLGLGKHN YCRNPDNRRR PWCYVQVGLK
            PLVQECMVHD CADGKKPSSP PEELKFQCGQ KTLRPRFKII GGEFTTIENQ PWFAAIYRRH
            RGGSVTYVCG GSLISPCWVI SATHCFIDYP KKEDYIVYLG RSRLNSNTQG EMKFEVENLI
            LHKDYSADTL AHHNDIALLK IRSKEGRCAQ PSRTIQTICL PSMYNDPQFG TSCEITGFGK
            ENSTDYLYPE QLKMTVVKLI SHRECQQPHY YGSEVTTKML CAADPQWKTD SCQGDSGGPL
            VCSLQGRMTL TGIVSWGRGC ALKDKPGVYT RVSHFLPWIR SHTKEENGLA L
            (Disulfide bridge: 11-19, 13-31, 33-42, 50-131, 71-113, 102-126, 148-279, 189-205, 197-268, 293-362, 325-341, 352-380; Glycosylation site: 18, 302)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01701  Urokinase-type plasminogen activator
REMARK      Chemical structure group: DG01700
EFFICACY    Fibrinolytic, Thrombolytic, Stroke treatment, Urokinase plasminogen activator (u-PA)
COMMENT     urokinase plasminogen activator (u-PA) [HSA:5328] [KO:K01348] [EC:3.4.21.73]
            Treatment of acute ischemic stroke
INTERACTION  
DBLINKS     CAS: 136653-69-5
            PubChem: 47206848
///
ENTRY       D05124                      Drug
NAME        Naxagolide hydrochloride (USAN)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 99705-65-4
            PubChem: 47206849
            ChEBI: 177381
            LigandBox: D05124
ATOM        19
            1   C8y C    14.9800  -17.7100
            2   C8x C    14.9800  -19.1100
            3   C8x C    16.1924  -19.8100
            4   C8y C    17.4049  -19.1100
            5   C8y C    17.4049  -17.7100
            6   C8x C    16.1924  -17.0100
            7   C1x C    18.6173  -19.8100
            8   C1x C    19.8297  -19.1100
            9   C1y C    19.8297  -17.7100
            10  C1y C    18.6173  -17.0100
            11  N1y N    21.0422  -17.0100
            12  C1x C    21.0422  -15.6100
            13  C1x C    19.8297  -14.9100
            14  O2x O    18.6173  -15.6100
            15  O1a O    13.7676  -17.0100
            16  C1b C    22.2753  -17.7222
            17  C1b C    23.4815  -17.0260
            18  C1a C    24.6633  -17.7085
            19  X   Cl   23.8700  -20.0200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    1  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
///
ENTRY       D05125                      Drug
NAME        Naxifylline (USAN/INN)
FORMULA     C18H24N4O3
EXACT_MASS  344.1848
MOL_WEIGHT  344.4082
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01614  Xanthine-type vasodilator
EFFICACY    Antiedemic
COMMENT     Treatment of edema associated with congestive heart failure
TARGET      ADORA1 [HSA:134] [KO:K04265]
INTERACTION  
DBLINKS     CAS: 166374-49-8
            PubChem: 47206850
            LigandBox: D05125
ATOM        25
            1   C1y C    45.6400  -28.3500
            2   C1x C    46.3400  -27.3700
            3   C1y C    44.3800  -29.0500
            4   C1x C    47.1800  -28.6300
            5   C1y C    46.3400  -29.5400
            6   C1y C    45.0100  -30.1700
            7   C1y C    47.8800  -29.9600
            8   O2x O    43.1900  -28.7000
            9   C8y C    51.4500  -29.2600
            10  C8y C    51.4500  -30.6600
            11  N4y N    52.6400  -31.3600
            12  C8y C    53.9000  -30.6600
            13  N4y N    53.9000  -29.2600
            14  C8y C    52.6400  -28.5600
            15  N4x N    50.1200  -28.8400
            16  C8y C    49.2800  -29.9600
            17  N5x N    50.1200  -31.0800
            18  O5x O    52.6400  -27.1600
            19  C1b C    55.0900  -28.5600
            20  C1b C    56.3500  -29.2600
            21  C1a C    57.5400  -28.5600
            22  C1b C    52.6400  -32.7600
            23  C1b C    53.8300  -33.4600
            24  C1a C    53.8300  -34.8600
            25  O5x O    55.0900  -31.3600
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     3   8 1
            10    6   8 1
            11    9  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    9  15 1
            18   15  16 1
            19   16  17 2
            20   10  17 1
            21   14  18 2
            22    7  16 1 #Down
            23   13  19 1
            24   19  20 1
            25   20  21 1
            26   11  22 1
            27   22  23 1
            28   23  24 1
            29   12  25 2
///
ENTRY       D05126                      Drug
NAME        Nebacumab (USAN/INN);
            Centoxin (TN)
REMARK      ATC code: J06BC01
EFFICACY    Antibacterial, Antiendotoxin
COMMENT     Monoclonal antibody
DBLINKS     CAS: 138661-01-5
            PubChem: 47206851
///
ENTRY       D05127                      Drug
NAME        Nebivolol (USAN/INN)
FORMULA     C22H25F2NO4
EXACT_MASS  405.1752
MOL_WEIGHT  405.435
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AB12
            Chemical structure group: DG00319
            Product (DG00319): D06622<US>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 118457-14-0
            PubChem: 47206852
            ChEBI: 64022
            LigandBox: D05127
            NIKKAJI: J33.390E
ATOM        29
            1   C8x C    10.1744  -16.2075
            2   C8y C    10.1744  -17.6104
            3   C8x C    11.3893  -18.3119
            4   C8y C    12.6044  -17.6104
            5   C8y C    12.6044  -16.2075
            6   C8x C    11.3893  -15.5060
            7   C1x C    13.8193  -18.3119
            8   C1x C    15.0343  -17.6104
            9   C1y C    15.0343  -16.2075
            10  O2x O    13.8193  -15.5060
            11  C1c C    16.2344  -15.5145
            12  X   F     8.9594  -18.3119
            13  C1b C    17.4252  -16.2019
            14  O1a O    16.2345  -14.1033
            15  N1b N    18.6185  -15.5129
            16  C1b C    19.8106  -16.2011
            17  C1c C    21.0032  -15.5125
            18  C1y C    22.1958  -16.2009
            19  O1a O    21.0033  -14.1032
            20  C1x C    22.1959  -17.6102
            21  C1x C    23.4109  -18.3115
            22  C8y C    24.6258  -17.6099
            23  C8y C    24.6256  -16.2007
            24  O2x O    23.4106  -15.4994
            25  C8x C    25.8408  -18.3113
            26  C8y C    27.0557  -17.6097
            27  C8x C    27.0556  -16.2005
            28  C8x C    25.8406  -15.4992
            29  X   F    28.2890  -18.3218
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    2  12 1
            14   11  13 1
            15   11  14 1 #Up
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1 #Down
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   18  24 1
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   26  29 1
///
ENTRY       D05128                      Drug
NAME        Nebramycin (USAN)
SOURCE      Streptomyces tenebrarius [TAX:1933]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 11048-13-8
            PubChem: 47206853
///
ENTRY       D05129                      Drug
NAME        Nedocromil (USAN/INN)
FORMULA     C19H17NO7
EXACT_MASS  371.1005
MOL_WEIGHT  371.3408
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      Same as: C07255
            ATC code: R01AC07 R03BC03 S01GX04
            Chemical structure group: DG01038
            Product (DG01038): D00527<US>
EFFICACY    Antiallergic
COMMENT     Cromoglicic acid derivative
DBLINKS     CAS: 69049-73-6
            PubChem: 47206854
            ChEBI: 7492
            LigandBox: D05129
            NIKKAJI: J32.507D
ATOM        27
            1   C8y C    26.3186  -17.3950
            2   C8y C    25.1067  -18.1000
            3   C8y C    26.3302  -15.9968
            4   N4y N    27.5245  -18.1115
            5   C8y C    23.9708  -17.3893
            6   C1b C    25.1067  -19.4981
            7   C8x C    25.1243  -15.2977
            8   C8y C    27.5478  -15.3153
            9   C8y C    28.7421  -17.4183
            10  C1b C    27.5129  -19.5097
            11  C8y C    23.9067  -15.9911
            12  O2x O    22.6949  -18.0941
            13  C1b C    23.8892  -20.1972
            14  C8x C    28.7536  -16.0201
            15  O5x O    27.5652  -13.9171
            16  C6a C    29.9421  -18.1348
            17  C1a C    28.7188  -20.2205
            18  C8y C    22.6949  -15.2920
            19  C8y C    21.4775  -17.3893
            20  C1a C    22.6775  -19.4923
            21  O6a O    31.1655  -17.4417
            22  O6a O    29.9305  -19.5330
            23  C8x C    21.4775  -15.9911
            24  O5x O    22.6949  -13.8938
            25  C6a C    20.2715  -18.0941
            26  O6a O    19.0539  -17.3893
            27  O6a O    20.2715  -19.4981
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 1
            21   16  22 2
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   25  26 1
            26   25  27 2
            27    7  11 2
            28    9  14 2
            29   19  23 2
///
ENTRY       D05130                      Drug
NAME        Nedocromil calcium (USAN)
FORMULA     C19H15NO7. Ca
EXACT_MASS  409.0474
MOL_WEIGHT  409.4029
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      ATC code: R01AC07 R03BC03 S01GX04
            Chemical structure group: DG01038
            Product (DG01038): D00527<US>
EFFICACY    Antiallergic
COMMENT     Cromoglicic acid derivative
DBLINKS     CAS: 101626-68-0
            PubChem: 47206855
            ChEBI: 51030
            LigandBox: D05130
            NIKKAJI: J2.208.565D
ATOM        28
            1   C8y C    26.1027  -17.3423
            2   C8y C    24.8910  -18.0473
            3   C8y C    26.1143  -15.9441
            4   N4y N    27.3086  -18.0590
            5   C8y C    23.6851  -17.3366
            6   C1b C    24.8910  -19.4453
            7   C8x C    24.9084  -15.2450
            8   C8y C    27.3319  -15.2626
            9   C8y C    28.5262  -17.3656
            10  C1b C    27.2969  -19.4570
            11  C8y C    23.6908  -15.9384
            12  O2x O    22.4792  -18.0414
            13  C1b C    23.6734  -20.1444
            14  C8x C    28.5378  -15.9675
            15  O5x O    27.2795  -13.8644
            16  C6a C    29.7262  -18.0821
            17  C1a C    28.5028  -20.1677
            18  C8y C    22.4792  -15.2393
            19  C8y C    21.2616  -17.3366
            20  C1a C    22.4616  -19.4396
            21  O6a O    29.7847  -19.4803
            22  O6a O    30.9497  -17.3889 #-
            23  C8x C    21.2616  -15.9384
            24  O5x O    22.4792  -13.8411
            25  C6a C    20.0557  -18.0414
            26  O6a O    20.0557  -19.4453
            27  O6a O    18.8381  -17.3366 #-
            28  Z   Ca   30.7324  -15.0003 #2+
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 2
            21   16  22 1
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   25  26 2
            26   25  27 1
            27    7  11 2
            28    9  14 2
            29   19  23 2
///
ENTRY       D05131                      Drug
NAME        Neflumozide hydrochloride (USAN)
FORMULA     C22H23FN4O2. HCl
EXACT_MASS  430.1572
MOL_WEIGHT  430.903
EFFICACY    Antipsychotic
DBLINKS     CAS: 86015-38-5
            PubChem: 47206856
            LigandBox: D05131
ATOM        30
            1   C1b C    23.8415  -15.1953
            2   C8y C    22.6171  -15.9025
            3   N5x N    21.4848  -15.1010
            4   O2x O    20.3729  -15.9301
            5   C8y C    20.8176  -17.2439
            6   C8y C    22.2046  -17.2268
            7   C8x C    20.1181  -18.4473
            8   C8y C    20.8214  -19.6740
            9   C8x C    22.2354  -19.6782
            10  C8x C    22.9349  -18.4747
            11  X   F    20.1122  -20.8938
            12  C1b C    25.0480  -15.8918
            13  C1b C    26.2293  -15.2097
            14  N1y N    27.4259  -15.9005
            15  C1x C    27.4262  -17.3114
            16  C1x C    28.6402  -18.0120
            17  C1y C    29.8539  -17.3109
            18  C1x C    29.8536  -15.9000
            19  C1x C    28.6396  -15.1995
            20  N4y N    31.0660  -18.0104
            21  C8y C    31.5308  -19.3354
            22  C8y C    32.9316  -19.3073
            23  N4x N    33.3378  -17.9664
            24  C8y C    32.1881  -17.1657
            25  C8x C    30.8545  -20.5630
            26  C8x C    31.5795  -21.7626
            27  C8x C    32.9802  -21.7346
            28  C8x C    33.6566  -20.5070
            29  O5x O    32.1603  -15.7702
            30  X   Cl   36.4700  -18.0600
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     2   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   6 1
            12    8  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   21  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   22  28 2
            33   24  29 2
///
ENTRY       D05133                      Drug
NAME        Nefopam hydrochloride (USAN);
            Acupan (TN)
FORMULA     C17H19NO. HCl
EXACT_MASS  289.1233
MOL_WEIGHT  289.7998
REMARK      ATC code: N02BG06
            Chemical structure group: DG00830
EFFICACY    Analgesic
DBLINKS     CAS: 23327-57-3
            PubChem: 47206858
            ChEBI: 88312
            LigandBox: D05133
            NIKKAJI: J231.581E
ATOM        20
            1   C1x C    26.1800  -15.5400
            2   N1y N    27.5800  -15.5400
            3   C1x C    28.5600  -16.5200
            4   C1x C    28.5600  -17.9200
            5   O2x O    27.5800  -18.9000
            6   C1y C    26.1800  -18.9000
            7   C8y C    25.2000  -17.9200
            8   C8y C    25.2000  -16.5200
            9   C8x C    23.9400  -15.8200
            10  C8x C    22.7500  -16.5200
            11  C8x C    22.7500  -17.9200
            12  C8x C    23.9400  -18.6200
            13  C1a C    28.0700  -14.2100
            14  C8y C    25.6200  -20.1600
            15  C8x C    24.2200  -20.1600
            16  C8x C    23.5200  -21.4200
            17  C8x C    24.2200  -22.6100
            18  C8x C    25.6200  -22.6100
            19  C8x C    26.3200  -21.4200
            20  X   Cl   31.0800  -19.2500
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15    6  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
///
ENTRY       D05134                      Drug
NAME        Nelarabine (JAN/USAN/INN);
            Nelzarabine (USAN);
            Arranon (TN)
FORMULA     C11H15N5O5
EXACT_MASS  297.1073
MOL_WEIGHT  297.2673
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
            Metabolizing enzyme substrate
             DG02983  ADA substrate
REMARK      Therapeutic category: 4229
            ATC code: L01BB07
            Product: D05134<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   T-cell acute lymphoblastic leukemia [DS:H00002]
            T-cell lymphoblastic lymphoma [DS:H00002]
TARGET      DNA polymerase
METABOLISM  Enzyme: ADA [HSA:100]
INTERACTION  
DBLINKS     CAS: 121032-29-9
            PubChem: 47206859
            ChEBI: 63612
            LigandBox: D05134
ATOM        21
            1   N4y N    32.0322  -15.7888
            2   C8y C    33.0170  -16.6193
            3   C1y C    30.7477  -16.2037
            4   C8x C    32.6448  -14.4430
            5   C8y C    34.3294  -15.8362
            6   N5x N    33.0211  -18.0454
            7   O2x O    29.6092  -15.3511
            8   C1y C    30.3156  -17.4530
            9   N5x N    34.0857  -14.4471
            10  C8y C    35.5269  -16.5024
            11  C8y C    34.2787  -18.7580
            12  C1y C    28.4999  -16.1452
            13  C1y C    28.9320  -17.4530
            14  N5x N    35.5482  -17.9940
            15  O2a O    36.7096  -15.7885
            16  C1b C    27.1805  -15.7190
            17  O1a O    28.4882  -18.7723
            18  O1a O    26.1470  -16.6532
            19  N1a N    34.2969  -20.1733
            20  O1a O    31.1199  -18.5820
            21  C1a C    37.9346  -16.4642
BOND        23
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  10 1
            6     6  11 2
            7     7  12 1
            8     8  13 1
            9    10  14 2
            10   10  15 1
            11   12  16 1 #Up
            12   13  17 1 #Down
            13   16  18 1
            14    5   9 1
            15   11  14 1
            16   12  13 1
            17    1   2 1
            18    3   1 1 #Up
            19    1   4 1
            20    2   5 2
            21   11  19 1
            22    8  20 1 #Up
            23   15  21 1
///
ENTRY       D05135                      Drug
NAME        Nelezaprine maleate (USAN)
FORMULA     C18H21ClN2. C4H4O4
EXACT_MASS  416.1503
MOL_WEIGHT  416.8979
EFFICACY    Muscle relaxant
DBLINKS     CAS: 107407-62-5
            PubChem: 47206860
            LigandBox: D05135
ATOM        29
            1   C2b C    21.6180  -20.9494
            2   C2b C    19.8029  -20.9494
            3   C6a C    19.1745  -22.1362
            4   C6a C    22.2463  -22.1362
            5   O6a O    19.8029  -23.3230
            6   O6a O    21.6180  -23.3230
            7   O6a O    23.6426  -22.1362
            8   O6a O    17.8481  -22.1362
            9   C8y C    11.3400  -21.7000
            10  C2y C    12.6000  -21.0700
            11  C8y C    13.8600  -21.7000
            12  N4y N    14.2100  -23.0300
            13  C8y C    11.0600  -23.1000
            14  C1x C    13.3000  -24.1500
            15  C1x C    11.9000  -24.1500
            16  C8x C    10.3600  -20.7200
            17  C8y C     8.9600  -21.1400
            18  C8x C     8.6800  -22.5400
            19  C8x C     9.7300  -23.5200
            20  C8x C    15.5400  -23.1700
            21  C8x C    16.1000  -21.9100
            22  C8x C    15.0500  -21.0000
            23  X   Cl    7.9800  -20.2300
            24  C2b C    12.6000  -19.6700
            25  C1b C    11.3876  -18.9700
            26  C1b C    11.3876  -17.5700
            27  N1c N    10.1920  -16.8797
            28  C1a C     9.0048  -17.5652
            29  C1a C    10.1919  -15.4703
BOND        30
            1     1   2 2
            2     2   3 1
            3     1   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 2
            7     3   8 1
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15    9  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   13  19 2
            20   12  20 1
            21   20  21 2
            22   21  22 1
            23   11  22 2
            24   17  23 1
            25   10  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 1
///
ENTRY       D05137                      Drug
NAME        Nemadectin (USAN/INN)
FORMULA     C36H52O8
EXACT_MASS  612.3662
MOL_WEIGHT  612.7933
EFFICACY    Antiparasitic (veterinary)
COMMENT     Avermectin derivative
DBLINKS     CAS: 102130-84-7
            PubChem: 47206862
            LigandBox: D05137
            NIKKAJI: J326.623K
ATOM        44
            1   C2x C    20.3341  -17.3793
            2   C2x C    20.3341  -18.7635
            3   C2x C    21.5328  -19.4556
            4   C2y C    21.5328  -20.8398
            5   C1z C    22.7316  -21.5319
            6   C2x C    21.5328  -15.3032
            7   C2y C    20.3341  -14.6110
            8   C1x C    19.1352  -15.3032
            9   C1y C    19.1352  -16.6872
            10  C1x C    22.7315  -14.6110
            11  C1a C    20.3341  -13.2266
            12  C1y C    23.9488  -15.3140
            13  O2x O    25.1405  -14.6261
            14  C1z C    26.3094  -15.3012
            15  C1x C    23.9488  -16.6982
            16  C1y C    25.1310  -17.3808
            17  C1a C    17.9533  -17.3698
            18  C1x C    26.3142  -16.6974
            19  O7x O    25.1311  -18.7633
            20  C1y C    23.9489  -20.8290
            21  C1y C    22.7317  -22.9160
            22  C1y C    23.9490  -23.6189
            23  C2y C    25.1403  -22.9310
            24  C2x C    25.1405  -21.5167
            25  C1a C    26.3095  -23.6063
            26  O1a O    23.9489  -24.9924
            27  C7x C    23.9489  -19.4447
            28  O6a O    22.7434  -18.7480
            29  C1x C    20.3175  -21.5416
            30  O2x O    20.3177  -22.9161
            31  O1a O    22.5932  -20.2169
            32  C1x C    27.5082  -15.9933
            33  C1y C    28.7070  -15.3012
            34  C1y C    28.7070  -13.9170
            35  C1y C    27.5082  -13.2248
            36  O2x O    26.3094  -13.9170
            37  C1a C    29.9061  -13.2245
            38  C2c C    27.5083  -11.8426
            39  C2b C    28.7248  -11.1401
            40  C1a C    26.3273  -11.1607
            41  C1c C    28.7246   -9.7662
            42  C1a C    27.5137   -9.0672
            43  C1a C    29.9113   -9.0808
            44  O1a O    29.9265  -16.0051
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9   1 1
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   12  15 1
            14   15  16 1
            15    9  17 1 #Down
            16   16  18 1
            17   14  18 1
            18   16  19 1
            19   14  13 1 #Up
            20    5  20 1
            21    5  21 1
            22   21  22 1
            23   22  23 1
            24   20  24 1
            25   24  23 2
            26   23  25 1
            27   22  26 1 #Up
            28   20  27 1
            29   27  19 1
            30   27  28 2
            31    4  29 1
            32   29  30 1
            33   30  21 1
            34    5  31 1 #Down
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   14  36 1
            40   34  37 1 #Up
            41   38  39 2
            42   38  40 1
            43   39  41 1
            44   41  42 1
            45   41  43 1
            46   35  38 1 #Down
            47   33  44 1 #Up
            48   14  32 1 #Down
///
ENTRY       D05138                      Drug
NAME        Nemazoline hydrochloride (USAN)
FORMULA     C10H11Cl2N3. HCl
EXACT_MASS  279.0097
MOL_WEIGHT  280.5814
EFFICACY    Vasoconstrictor
COMMENT     Nasal decongestant
DBLINKS     CAS: 111073-18-8
            PubChem: 47206863
            LigandBox: D05138
            NIKKAJI: J327.557D
ATOM        16
            1   X   Cl   20.4400  -25.3400
            2   C8x C    14.0000  -21.8400
            3   C8y C    14.0000  -23.2400
            4   C8y C    15.2124  -23.9400
            5   C8y C    16.4249  -23.2400
            6   C8x C    16.4249  -21.8400
            7   C8y C    15.2124  -21.1400
            8   C1b C    15.2124  -19.7402
            9   C2y C    16.4080  -19.0498
            10  N1x N    17.7107  -19.4749
            11  C1x C    18.5201  -18.3690
            12  C1x C    17.7184  -17.2575
            13  N2x N    16.4136  -17.6765
            14  X   Cl   12.7876  -23.9400
            15  X   Cl   17.6560  -23.9510
            16  N1a N    15.2124  -25.3398
BOND        16
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 2
            14    3  14 1
            15    5  15 1
            16    4  16 1
///
ENTRY       D05139                      Drug
NAME        Nemifitide ditriflutate (USAN)
FORMULA     C33H43FN10O6. (C2HF3O2)2
EXACT_MASS  922.3208
MOL_WEIGHT  922.803
EFFICACY    Antidepressant
COMMENT     melanocyte-inhibiting factor
DBLINKS     CAS: 204992-09-6
            PubChem: 47206864
            LigandBox: D05139
ATOM        64
            1   C1d C    51.7456  -28.0293
            2   C6a C    53.1484  -28.0293
            3   X   F    50.3428  -28.0293
            4   X   F    51.7456  -26.6266
            5   X   F    51.7456  -29.4322
            6   O6a O    53.8499  -29.2442
            7   O6a O    53.8499  -26.8145
            8   C8y C    24.5700  -27.7200
            9   C1b C    25.7824  -28.4200
            10  C1c C    26.9949  -27.7200
            11  N1b N    28.2073  -28.4200
            12  C5a C    29.4197  -27.7200
            13  C1b C    30.6322  -28.4200
            14  N1b N    31.8446  -27.7200
            15  C5a C    33.0570  -28.4200
            16  C1c C    34.2695  -27.7200
            17  N1b N    35.4819  -28.4200
            18  C5a C    36.6944  -27.7200
            19  C1y C    37.9068  -28.4200
            20  C8x C    24.4237  -26.3277
            21  N4x N    23.0543  -26.0366
            22  C8y C    22.3542  -27.2490
            23  C8y C    23.2910  -28.2894
            24  C8x C    20.9848  -27.5401
            25  C8x C    20.5522  -28.8715
            26  C8x C    21.4890  -29.9120
            27  C8x C    22.8584  -29.6209
            28  C5a C    26.9949  -26.3202
            29  O5a O    28.2261  -25.6092
            30  N1a N    25.8013  -25.6309
            31  O5a O    29.4197  -26.3201
            32  O5a O    33.0570  -29.8199
            33  C1b C    34.2695  -26.3203
            34  C1b C    35.5048  -25.6069
            35  C1b C    35.5048  -24.2069
            36  N1b N    36.7005  -23.5166
            37  C2c C    36.7005  -22.1166
            38  N1a N    37.8960  -21.4262
            39  N2a N    35.4743  -21.4085
            40  O5a O    36.6944  -26.3201
            41  C1x C    38.0534  -29.8154
            42  C1y C    39.4258  -30.1072
            43  C1x C    40.1274  -28.8921
            44  N1y N    39.1886  -27.8494
            45  C5a C    39.4782  -26.4879
            46  C1c C    40.8194  -26.0525
            47  O5a O    38.4250  -25.5397
            48  C1b C    41.8482  -26.9793
            49  C8y C    43.1989  -26.5411
            50  N1a N    41.1130  -24.6732
            51  C8x C    44.2285  -27.4689
            52  C8x C    45.5602  -27.0369
            53  C8y C    45.8519  -25.6676
            54  C8x C    44.8223  -24.7398
            55  C8x C    43.4907  -25.1718
            56  X   F    47.1752  -25.2385
            57  O1a O    39.9897  -31.3743
            58  C1d C    51.7456  -28.0293
            59  C6a C    53.1484  -28.0293
            60  O6a O    53.8499  -29.2442
            61  O6a O    53.8499  -26.8145
            62  X   F    50.3428  -28.0293
            63  X   F    51.7456  -26.6266
            64  X   F    51.7456  -29.4322
BOND        65
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 1
            10   17  18 1
            11   18  19 1
            12    8  20 2
            13   20  21 1
            14   21  22 1
            15   22  23 1
            16    8  23 1
            17   22  24 2
            18   24  25 1
            19   25  26 2
            20   26  27 1
            21   23  27 2
            22   10  28 1 #Up
            23   28  29 2
            24   28  30 1
            25   12  31 2
            26   15  32 2
            27   16  33 1 #Down
            28   33  34 1
            29   34  35 1
            30   35  36 1
            31   36  37 1
            32   37  38 1
            33   37  39 2
            34   18  40 2
            35   19  41 1
            36   41  42 1
            37   42  43 1
            38   43  44 1
            39   19  44 1
            40   44  45 1
            41   45  46 1
            42   45  47 2
            43   46  48 1
            44   48  49 1
            45   46  50 1 #Up
            46   49  51 2
            47   51  52 1
            48   52  53 2
            49   53  54 1
            50   54  55 2
            51   49  55 1
            52   53  56 1
            53   42  57 1 #Down
            54    1   2 1
            55    1   3 1
            56    1   4 1
            57    1   5 1
            58    2   6 1
            59    2   7 2
            60   58  59 1
            61   58  62 1
            62   58  63 1
            63   58  64 1
            64   59  60 1
            65   59  61 2
BRACKET     1    49.7000  -30.1000   49.7000  -25.9000
            1    55.1600  -25.9000   55.1600  -30.1000
            1  2
  ORIGINAL  1    1   2   6   7   3   4   5
  REPEAT    1   59  60  61  62  63  64  65
///
ENTRY       D05140                      Drug
NAME        Framycetin (INN);
            Fradiomycin B;
            Neomycin B;
            FRM
FORMULA     C23H46N6O13
EXACT_MASS  614.3123
MOL_WEIGHT  614.6437
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C01737
            ATC code: D09AA01 R01AX08 S01AA07
            Chemical structure group: DG01446
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 119-04-0
            PubChem: 17398248
            ChEBI: 7508
            PDB-CCD: NMY
            LigandBox: D05140
            NIKKAJI: J4.458J
ATOM        42
            1   C1y C    18.5833  -19.8269
            2   C1y C    18.5833  -21.2133
            3   C1y C    19.8310  -21.9065
            4   C1y C    21.0095  -21.2133
            5   C1y C    21.0095  -19.8269
            6   O2x O    19.8310  -19.1338
            7   O2a O    22.1879  -19.1338
            8   C1y C    24.4062  -17.9554
            9   C1y C    24.8221  -16.6383
            10  O2x O    23.7129  -15.8758
            11  C1y C    22.6038  -16.6383
            12  C1y C    23.0198  -17.9554
            13  O2a O    26.4855  -16.2224
            14  O1a O    26.9013  -18.9951
            15  C1y C    28.0797  -18.3019
            16  C1y C    29.2581  -18.9951
            17  C1x C    30.4365  -18.3019
            18  C1y C    30.4365  -16.9155
            19  C1y C    29.2581  -16.2224
            20  C1y C    28.0797  -16.9155
            21  N1a N    29.2581  -20.3815
            22  N1a N    31.6149  -16.2224
            23  O2a O    29.2581  -14.8360
            24  C1y C    30.4365  -14.1428
            25  O2x O    31.6149  -14.8360
            26  C1y C    32.7934  -14.1428
            27  C1y C    32.7934  -12.7564
            28  C1y C    31.6149  -12.0632
            29  C1y C    30.4365  -12.7564
            30  C1b C    34.0411  -14.7666
            31  N1a N    34.0411  -16.1530
            32  N1a N    29.1887  -12.0632
            33  O1a O    31.6149  -10.6768
            34  O1a O    34.0411  -11.9939
            35  C1b C    21.2868  -16.2224
            36  O1a O    25.2380  -19.1338
            37  O1a O    20.2469  -17.1928
            38  C1b C    17.4049  -19.1338
            39  O1a O    17.4049  -21.9065
            40  N1a N    22.1879  -21.9065
            41  O1a O    19.8310  -23.2929
            42  N1a N    16.1987  -19.8171
BOND        45
            1    25  26 1
            2    26  27 1
            3    27  28 1
            4    28  29 1
            5    29  24 1
            6    26  30 1 #Up
            7    15  14 1 #Down
            8    30  31 1
            9     5   7 1 #Down
            10   29  32 1 #Down
            11   28  33 1 #Up
            12    1   2 1
            13   27  34 1 #Down
            14    2   3 1
            15   11  35 1 #Up
            16   12   7 1 #Down
            17    3   4 1
            18    8  36 1 #Down
            19   15  16 1
            20   35  37 1
            21   16  17 1
            22    1  38 1 #Down
            23   17  18 1
            24    2  39 1 #Down
            25   18  19 1
            26    4  40 1 #Down
            27   19  20 1
            28    3  41 1 #Up
            29   20  15 1
            30    4   5 1
            31   16  21 1 #Up
            32    8   9 1
            33   18  22 1 #Up
            34    9  10 1
            35   19  23 1 #Down
            36   20  13 1 #Up
            37   10  11 1
            38   24  23 1 #Down
            39   11  12 1
            40   12   8 1
            41    5   6 1
            42    9  13 1 #Up
            43    6   1 1
            44   24  25 1
            45   38  42 1
///
ENTRY       D05141                      Drug
NAME        Neomycin palmitate (USAN)
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: A01AB08 A07AA01 B05CA09 D06AX04 J01GB05 R02AB01 S01AA03 S02AA07 S03AA01
            Chemical structure group: DG00003
            Product (DG00003): D01618<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 55298-68-5
            PubChem: 47206865
///
ENTRY       D05142                      Drug
NAME        Neomycin undecylenate (USAN)
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: A01AB08 A07AA01 B05CA09 D06AX04 J01GB05 R02AB01 S01AA03 S02AA07 S03AA01
            Chemical structure group: DG00003
            Product (DG00003): D01618<JP/US>
EFFICACY    Antibacterial, Antifungal, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1406-04-8
            PubChem: 47206866
///
ENTRY       D05143                      Drug
NAME        Nepafenac (JAN/USAN/INN);
            Nevanac (TN)
FORMULA     C15H14N2O2
EXACT_MASS  254.1055
MOL_WEIGHT  254.2839
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      Therapeutic category: 1319
            ATC code: S01BC10
            Product: D05143<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 78281-72-8
            PubChem: 47206867
            ChEBI: 75922
            LigandBox: D05143
            NIKKAJI: J332.082K
ATOM        19
            1   C8x C     6.3700  -15.1200
            2   C8x C     6.3700  -16.5200
            3   C8x C     7.5824  -17.2200
            4   C8x C     8.7949  -16.5200
            5   C8y C     8.7949  -15.1200
            6   C8x C     7.5824  -14.4200
            7   C8x C    11.2197  -16.5200
            8   C8y C    11.2197  -15.1200
            9   C5a C    10.0073  -14.4200
            10  C8x C    12.4322  -17.2200
            11  C8x C    13.6446  -16.5200
            12  C8y C    13.6446  -15.1200
            13  C8y C    12.4322  -14.4200
            14  O5a O    10.0073  -13.0200
            15  C1b C    14.8611  -14.4177
            16  N1a N    12.4322  -13.0203
            17  C5a C    16.0586  -15.1092
            18  N1a N    17.2449  -14.4243
            19  O5a O    16.0587  -16.5197
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 1
            17   13  16 1
            18   15  17 1
            19   17  18 1
            20   17  19 2
///
ENTRY       D05144                      Drug
NAME        Nequinate (USAN)
FORMULA     C22H23NO4
EXACT_MASS  365.1627
MOL_WEIGHT  365.4223
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 13997-19-8
            PubChem: 47206868
            ChEBI: 166580
            LigandBox: D05144
            NIKKAJI: J8.469G
ATOM        27
            1   C8y C    12.0400  -15.2600
            2   C8y C    12.0400  -16.6600
            3   C8x C    13.2524  -17.3600
            4   C8y C    14.4649  -16.6600
            5   C8y C    14.4649  -15.2600
            6   C8x C    13.2524  -14.5600
            7   N4x N    15.6773  -17.3600
            8   C8x C    16.8897  -16.6600
            9   C8y C    16.8897  -15.2600
            10  C8y C    15.6773  -14.5600
            11  O5x O    15.6773  -13.1600
            12  C7a C    18.0873  -14.5685
            13  O7a O    19.2756  -15.2545
            14  O6a O    18.0874  -13.1603
            15  C1a C    20.4664  -14.5669
            16  O2a O    10.8276  -17.3600
            17  C1b C     9.6321  -16.6696
            18  C8y C     8.4447  -17.3551
            19  C8x C     7.2535  -16.6671
            20  C8x C     6.0410  -17.3669
            21  C8x C     6.0408  -18.7669
            22  C8x C     7.2320  -19.4549
            23  C8x C     8.4445  -18.7551
            24  C1b C    10.8276  -14.5600
            25  C1b C     9.6321  -15.2504
            26  C1b C     8.4447  -14.5649
            27  C1a C     7.2535  -15.2529
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    1  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D05145                      Drug
NAME        Neramexane mesylate (USAN)
FORMULA     C11H23N. CH4SO3
EXACT_MASS  265.1712
MOL_WEIGHT  265.4127
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Antidepressant, Dementia therapeutic agent, NMDA receptor antagonist
COMMENT     Treatment of depression, Alzheimer's disease, and pain
TARGET      GRIN2B (NMDAR2B) [HSA:2904] [KO:K05210]
INTERACTION  
DBLINKS     CAS: 457068-92-7
            PubChem: 47206869
            LigandBox: D05145
ATOM        17
            1   C1z C     8.5400  -14.4200
            2   C1x C     8.5400  -15.8200
            3   C1z C     9.7524  -16.5200
            4   C1x C    10.9649  -15.8200
            5   C1z C    10.9649  -14.4200
            6   C1x C     9.7524  -13.7200
            7   C1a C     8.7625  -17.5099
            8   C1a C    10.7424  -17.5099
            9   N1a N    12.1960  -13.7090
            10  C1a C     7.3276  -13.7200
            11  C1a C     7.3276  -15.1200
            12  C1a C    12.1961  -15.1309
            13  O1d O    17.3605  -14.8060
            14  S4a S    17.3605  -16.2024
            15  C1a C    15.9642  -16.2024
            16  O1d O    18.7569  -16.2024
            17  O1d O    17.3605  -17.5987
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     5   9 1
            10    1  10 1
            11    1  11 1
            12    5  12 1
            13   13  14 2
            14   14  15 1
            15   14  16 1
            16   14  17 2
///
ENTRY       D05146                      Drug
NAME        Nerelimomab (USAN/INN)
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Immunosuppressant, TNF inhibitor
COMMENT     Monoclonal antibody
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 162774-06-3
            PubChem: 47206870
///
ENTRY       D05147                      Drug
NAME        Nesiritide (USAN/INN);
            Natrecor (TN)
FORMULA     C143H244N50O42S4
EXACT_MASS  3461.7377
MOL_WEIGHT  3464.0373
SEQUENCE    Ser Pro Lys Met Val Gln Gly Ser Gly Cys Phe Gly Arg Lys Met Asp
            Arg Ile Ser Ser Ser Ser Gly Leu Gly Cys Lys Val Leu Arg Arg His
            (Disulfide bridge: 10-26)
  TYPE      Peptide
REMARK      ATC code: C01DX19
            Chemical structure group: DG00238
EFFICACY    Vasodilator, Atrial natriuretic peptide receptor agonist
COMMENT     Recombinant of human B-type natriuretic peptide (BNP) [HSA:4879]
            Renin-angiotensin system antagonist
            Treatment of congestive heart failure
TARGET      NPR1 [HSA:4881] [KO:K12323]
DBLINKS     CAS: 124584-08-3
            PubChem: 47206871
///
ENTRY       D05148                      Drug
NAME        Nesiritide citrate (USAN)
FORMULA     C143H244N50O42S4. (C6H8O7)x
REMARK      ATC code: C01DX19
            Chemical structure group: DG00238
EFFICACY    Vasodilator, Atrial natriuretic peptide receptor agonist
COMMENT     Recombinant of human B-type natriuretic peptide (BNP) [HSA:4879]
            Renin-angiotensin system antagonist
            Treatment of congestive heart failure
TARGET      NPR1 [HSA:4881] [KO:K12323]
DBLINKS     CAS: 189032-40-4
            PubChem: 47206872
///
ENTRY       D05149                      Drug
NAME        Netobimin (USAN/INN)
FORMULA     C14H20N4O7S2
EXACT_MASS  420.0773
MOL_WEIGHT  420.4612
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 88255-01-0
            PubChem: 47206873
            LigandBox: D05149
            NIKKAJI: J134.938D
ATOM        27
            1   C8y C    22.6812  -17.3657
            2   S2a S    22.6812  -18.7650
            3   C8x C    21.4743  -16.6533
            4   C8x C    23.9071  -16.6533
            5   C1b C    23.8880  -19.4647
            6   C8x C    21.4743  -15.2410
            7   C8y C    23.9071  -15.2410
            8   C8y C    22.6812  -14.5477
            9   N2b N    22.6812  -13.1484 #+
            10  O3a O    21.4743  -12.4487
            11  O3a O    24.0915  -12.2259 #-
            12  N2b N    25.1321  -14.5260
            13  C2c C    26.3608  -15.2272
            14  N1b N    27.5765  -14.5169
            15  N1b N    26.3674  -16.6598
            16  C7a C    27.6000  -17.3641
            17  O6a O    28.7960  -16.6663
            18  C1b C    28.7835  -15.2053
            19  C1b C    29.9886  -14.5009
            20  S4a S    31.1785  -15.1795
            21  O1d O    32.3909  -15.8795
            22  O1d O    31.8633  -13.9854
            23  O1d O    30.4704  -16.4140
            24  C1b C    23.8851  -20.8599
            25  C1a C    25.0848  -21.5559
            26  O7a O    27.6063  -18.7598
            27  C1a C    28.8020  -19.4432
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     6   8 2
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    7   8 1
            12    7  12 1
            13   12  13 2
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 2
            18   14  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 2
            23   20  23 2
            24    5  24 1
            25   24  25 1
            26   16  26 1
            27   26  27 1
///
ENTRY       D05150                      Drug
NAME        Netoglitazone (USAN/INN)
FORMULA     C21H16FNO3S
EXACT_MASS  381.0835
MOL_WEIGHT  381.42
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
            Orally-administered insulin action enhancer to lower the plasma glucose in patients with non-insulin dependent diabetes mellitus (Type II)
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 161600-01-7
            PubChem: 47206874
            LigandBox: D05150
            NIKKAJI: J1.646.529A
ATOM        27
            1   C8x C    24.5000  -22.2600
            2   C8y C    24.5000  -23.6600
            3   C8x C    25.7124  -24.3600
            4   C8y C    26.9249  -23.6600
            5   C8y C    26.9249  -22.2600
            6   C8x C    25.7124  -21.5600
            7   C8x C    28.1373  -24.3600
            8   C8x C    29.3497  -23.6600
            9   C8y C    29.3497  -22.2600
            10  C8x C    28.1373  -21.5600
            11  C1b C    30.5473  -21.5685
            12  C1y C    31.7356  -22.2545
            13  C5x C    31.7136  -23.6600
            14  N1x N    33.0404  -24.1147
            15  C5x C    33.8828  -22.9933
            16  S2x S    33.0767  -21.8456
            17  O5x O    35.2789  -22.9456
            18  O5x O    30.5657  -24.4666
            19  O2a O    23.2876  -24.3600
            20  C1b C    22.0921  -23.6696
            21  C8y C    20.9047  -24.3551
            22  C8y C    19.7135  -23.6671
            23  C8x C    18.5010  -24.3669
            24  C8x C    18.5008  -25.7669
            25  C8x C    19.6920  -26.4549
            26  C8x C    20.9045  -25.7551
            27  X   F    19.7135  -22.2602
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   15  17 2
            20   13  18 2
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   22  27 1
///
ENTRY       D05152                      Drug
NAME        Netupitant (USAN/INN)
FORMULA     C30H32F6N4O
EXACT_MASS  578.248
MOL_WEIGHT  578.5917
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Chemical structure group: DG02843
            Product (DG02843): D11370<JP>
            Product (mixture): D10572<US>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 290297-26-6
            PubChem: 47206876
            ChEBI: 85155
            PDB-CCD: GAW
            LigandBox: D05152
ATOM        41
            1   C8y C    19.6700  -22.2600
            2   C8x C    19.6700  -20.8600
            3   C8y C    20.8600  -20.1600
            4   C8y C    22.0500  -20.8600
            5   C8x C    22.0500  -22.2600
            6   N5x N    20.8600  -22.9600
            7   C8y C    20.8600  -17.9900
            8   C8y C    19.6700  -17.2900
            9   C8x C    19.6700  -15.8900
            10  C8x C    20.8600  -15.1900
            11  C8x C    22.0500  -15.8900
            12  C8x C    22.0500  -17.2900
            13  N1y N    18.4800  -22.9600
            14  C1x C    18.4800  -24.3600
            15  C1x C    17.2900  -25.0600
            16  N1y N    16.1000  -24.3600
            17  C1x C    16.1000  -22.9600
            18  C1x C    17.2900  -22.2600
            19  C1a C    18.4800  -17.9900
            20  N1c N    23.3100  -20.1600
            21  C5a C    24.5000  -20.8600
            22  C1a C    23.3100  -18.8300
            23  C1d C    25.6200  -20.1600
            24  O5a O    24.5000  -22.2600
            25  C8y C    26.8100  -20.8600
            26  C8x C    28.0000  -20.1600
            27  C8y C    29.1900  -20.8600
            28  C8x C    29.1900  -22.2600
            29  C8y C    28.0000  -22.9600
            30  C8x C    26.8100  -22.2600
            31  C1a C    24.4300  -19.5300
            32  C1a C    26.8100  -19.5300
            33  C1d C    28.0000  -24.3600
            34  C1d C    30.3800  -20.1600
            35  X   F    31.5700  -19.4600
            36  X   F    29.6800  -18.9700
            37  X   F    31.0800  -21.3500
            38  X   F    28.0000  -25.6900
            39  X   F    26.6700  -24.3600
            40  X   F    29.4000  -24.3600
            41  C1a C    14.8400  -25.0600
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1
            44   16  41 1
///
ENTRY       D05153                      Drug
NAME        Neutramycin (USAN)
FORMULA     C34H54O14
EXACT_MASS  686.3514
MOL_WEIGHT  686.7842
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 1404-08-6
            PubChem: 47206877
            LigandBox: D05153
            NIKKAJI: J9.500A
ATOM        48
            1   C5x C    21.2800  -21.4900
            2   C2x C    21.2800  -22.8900
            3   C1z C    22.4924  -20.7900
            4   C2x C    20.0676  -23.5900
            5   C1y C    20.0676  -24.9900
            6   C1y C    18.8721  -25.6804
            7   C1y C    18.8721  -27.0804
            8   C1y C    20.1096  -27.7949
            9   O7x O    21.3093  -27.1020
            10  C7x C    22.4946  -27.7862
            11  C2x C    23.6868  -27.0976
            12  C2x C    23.6868  -25.6976
            13  C1y C    24.8822  -25.0072
            14  C1y C    24.8822  -23.6072
            15  C1x C    23.6381  -22.8891
            16  C1x C    23.6381  -21.4891
            17  O5x O    20.0676  -20.7900
            18  O2x O    18.8721  -24.2804
            19  C1b C    17.6767  -27.7709
            20  O2a O    16.4974  -27.0904
            21  C1a C    20.1097  -29.1899
            22  O6a O    22.4948  -29.1898
            23  C1a C    26.0631  -25.6889
            24  O2a O    26.0774  -22.9165
            25  C1y C    27.4774  -22.9165
            26  C1y C    15.3023  -27.7809
            27  O2x O    14.1144  -27.0954
            28  C1y C    12.9022  -27.7958
            29  C1y C    12.9026  -29.1958
            30  C1y C    14.0904  -29.8812
            31  C1y C    15.3027  -29.1809
            32  O2a O    16.5397  -29.8947
            33  O2a O    14.0909  -31.2898
            34  C1a C    12.8630  -31.9994
            35  C1a C    11.6705  -27.0850
            36  C1y C    28.1739  -24.1226
            37  C1y C    29.5739  -24.1223
            38  C1x C    30.2737  -22.9098
            39  C1y C    29.5772  -21.7038
            40  O2x O    28.1772  -21.7040
            41  C1a C    30.2864  -20.4742
            42  O2a O    30.2774  -25.3400
            43  C1a C    31.6774  -25.3400
            44  O1a O    27.4542  -25.3705
            45  O1a O    23.4824  -19.8001
            46  C1a C    21.5025  -19.8001
            47  O1a O    11.6761  -29.9046
            48  C1a C    16.5397  -31.2947
BOND        51
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16   3 1
            17    1  17 2
            18    6  18 1 #Down
            19    5  18 1 #Up
            20    7  19 1 #Up
            21   19  20 1
            22    8  21 1 #Down
            23   10  22 2
            24   13  23 1 #Up
            25   14  24 1 #Down
            26   25  24 1 #Down
            27   26  20 1 #Up
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   26  31 1
            34   31  32 1 #Down
            35   30  33 1 #Down
            36   33  34 1
            37   28  35 1 #Up
            38   25  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   25  40 1
            44   39  41 1 #Down
            45   37  42 1 #Down
            46   42  43 1
            47   36  44 1 #Up
            48    3  45 1 #Up
            49    3  46 1 #Down
            50   29  47 1 #Down
            51   32  48 1
///
ENTRY       D05154                      Drug
NAME        Nexeridine hydrochloride (USAN)
FORMULA     C19H29NO2. HCl
EXACT_MASS  339.1965
MOL_WEIGHT  339.9
CLASS       Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic
INTERACTION  
DBLINKS     CAS: 53716-47-5
            PubChem: 47206878
            LigandBox: D05154
            NIKKAJI: J244.895E
ATOM        23
            1   X   Cl   14.0249  -10.0028
            2   C1x C     5.4600   -8.8900
            3   C1x C     5.4600  -10.2900
            4   C1x C     6.6724  -10.9900
            5   C1z C     7.8849  -10.2900
            6   C1y C     7.8849   -8.8900
            7   C1x C     6.6724   -8.1900
            8   C1c C     7.8849  -11.6900
            9   C1a C     6.6914  -12.3793
            10  C1b C     9.1161  -12.4009
            11  N1c N     9.1159  -13.7899
            12  C1a C     7.8915  -14.4967
            13  C1a C    10.3163  -14.4832
            14  C7a C     9.2849  -10.2900
            15  O7a O     9.9909  -11.5133
            16  O6a O     9.9910   -9.0668
            17  C1a C    11.3909  -11.5133
            18  C8y C     9.5360   -7.9690
            19  C8x C    10.7508   -8.6471
            20  C8x C    11.9529   -7.9295
            21  C8x C    12.0024   -6.5296
            22  C8x C    10.7179   -5.8519
            23  C8x C     9.5158   -6.5696
BOND        23
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13    5  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17    6  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
///
ENTRY       D05155                      Drug
NAME        Nibroxane (USAN/INN)
FORMULA     C5H8BrNO4
EXACT_MASS  224.9637
MOL_WEIGHT  226.0253
EFFICACY    Antibacterial (topical)
DBLINKS     CAS: 53983-00-9
            PubChem: 47206879
            LigandBox: D05155
            NIKKAJI: J12.665I
ATOM        11
            1   O2x O    19.5300  -15.4000
            2   C1y C    19.5300  -16.8000
            3   O2x O    18.3400  -17.5000
            4   C1x C    17.0800  -16.8000
            5   C1z C    17.0800  -15.4000
            6   C1x C    18.3400  -14.7000
            7   C1a C    20.7453  -17.4951
            8   N2b N    15.8734  -14.6900 #+
            9   X   Br   15.7247  -16.1650
            10  O3a O    14.6637  -15.3753
            11  O3a O    15.8849  -13.3000 #-
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     5   9 1
            10    8  10 2
            11    8  11 1
///
ENTRY       D05156                      Drug
NAME        Nicotine bitartrate (USAN);
            Nicotine bitartrate dihydrate
FORMULA     (C4H6O6)2. C10H14N2. 2H2O
EXACT_MASS  498.1697
MOL_WEIGHT  498.4358
CLASS       Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      ATC code: N07BA01
            Chemical structure group: DG00994
            Product (DG00994): D03365<JP/US>
EFFICACY    Smoking cessation adjunct
COMMENT     Treatment of smoking withdrawal syndrome
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     PubChem: 47206880
            ChEBI: 140115
            LigandBox: D05156
ATOM        34
            1   C8x C     2.8141   -6.0996
            2   C8x C     2.8141   -7.5003
            3   N5x N     4.0271   -8.2007
            4   C8x C     5.2402   -7.5003
            5   C8y C     5.2402   -6.0996
            6   C8x C     4.0271   -5.3993
            7   C1y C     6.4720   -5.3883
            8   C1x C     7.7422   -5.9537
            9   C1x C     8.6726   -4.9203
            10  C1x C     7.9773   -3.7162
            11  N1y N     6.6172   -4.0054
            12  C1a C     5.5613   -3.0545
            13  O6a O    11.2931   -5.2506
            14  C6a C    12.5056   -5.9506
            15  C1c C    13.7181   -5.2506
            16  C1c C    14.9305   -5.9506
            17  C6a C    16.1431   -5.2506
            18  O6a O    17.3555   -5.9506
            19  O6a O    12.5056   -7.3505
            20  O1a O    13.7181   -3.8505
            21  O1a O    14.9305   -7.3506
            22  O6a O    16.1431   -3.8508
            23  O0  O    22.8200   -5.8100
            24  O6a O    11.2931   -5.2506
            25  C6a C    12.5056   -5.9506
            26  C1c C    13.7181   -5.2506
            27  C1c C    14.9305   -5.9506
            28  C6a C    16.1431   -5.2506
            29  O6a O    17.3555   -5.9506
            30  O6a O    16.1431   -3.8508
            31  O1a O    14.9305   -7.3506
            32  O1a O    13.7181   -3.8505
            33  O6a O    12.5056   -7.3505
            34  O0  O    22.8200   -5.8100
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   11  12 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  19 2
            20   15  20 1 #Down
            21   16  21 1 #Down
            22   17  22 2
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   25  33 2
            29   26  32 1 #Down
            30   27  31 1 #Down
            31   28  30 2
BRACKET     1     9.8700   -7.9800    9.8700   -2.7300
            1    18.9000   -2.7300   18.9000   -7.9800
            1  2
  ORIGINAL  1   13  14  15  16  17  18  22  21  20  19
  REPEAT    1   24  25  26  27  28  29  30  31  32  33
            2    20.6500   -6.7900   20.6500   -4.9000
            2    23.5200   -4.9000   23.5200   -6.7900
            2  2
  ORIGINAL  2   23
  REPEAT    2   34
///
ENTRY       D05157                      Drug
NAME        Nicotine polacrilex (USP);
            Nicorette (TN)
CLASS       Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      ATC code: N07BA01
            Chemical structure group: DG00994
            Product (DG00994): D03365<JP/US>
EFFICACY    Smoking cessation adjunct
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 96055-45-7
            PubChem: 47206881
///
ENTRY       D05158                      Drug
NAME        Nicotinyl alcohol (USAN);
            Roniacol (TN)
FORMULA     C6H7NO
EXACT_MASS  109.0528
MOL_WEIGHT  109.1259
REMARK      ATC code: C04AC02 C10AD05
EFFICACY    Vasodilator (peripheral)
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 100-55-0
            PubChem: 47206882
            PDB-CCD: PYF
            LigandBox: D05158
            NIKKAJI: J4.983B
ATOM        8
            1   C8x C    19.5626  -15.9193
            2   C8y C    20.7688  -16.6302
            3   C8x C    18.3449  -16.6302
            4   C8x C    20.7688  -18.0401
            5   C1b C    21.9864  -15.9426
            6   C8x C    18.3449  -18.0401
            7   N5x N    19.5626  -18.7393
            8   O1a O    23.1868  -16.6417
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     6   7 1
///
ENTRY       D05159                      Drug
NAME        Nifuraldezone (USAN/INN)
FORMULA     C7H6N4O5
EXACT_MASS  226.0338
MOL_WEIGHT  226.1463
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 3270-71-1
            PubChem: 47206883
            LigandBox: D05159
            NIKKAJI: J7.704F
ATOM        16
            1   C8y C    24.7934  -17.4671
            2   C2b C    25.9919  -16.7751
            3   N2b N    27.1905  -17.4671
            4   N1b N    28.3891  -16.7751
            5   C5a C    29.5875  -17.4671
            6   C5a C    30.7862  -16.7751
            7   O5a O    29.5875  -18.8510
            8   O2x O    23.6606  -16.6719
            9   C8y C    22.5543  -17.5035
            10  C8x C    23.0035  -18.8127
            11  C8x C    24.3872  -18.8600
            12  N2b N    21.3559  -16.8116 #+
            13  O3a O    20.0189  -17.6420 #-
            14  O3a O    21.3554  -15.4605
            15  N1a N    32.0197  -17.4872
            16  O5a O    30.7864  -15.4001
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    1  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15    6  15 1
            16    6  16 2
///
ENTRY       D05160                      Drug
NAME        Nifuratrone (USAN/INN)
FORMULA     C7H8N2O5
EXACT_MASS  200.0433
MOL_WEIGHT  200.1488
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 19561-70-7
            PubChem: 47206884
            LigandBox: D05160
            NIKKAJI: J3.784B
ATOM        14
            1   C8y C    25.0600   -8.8200
            2   C2b C    26.2500   -8.1200
            3   N2b N    27.4400   -8.8200 #+
            4   C1b C    28.7000   -8.1200
            5   C1b C    29.8900   -8.8200
            6   O1a O    31.0800   -8.1200
            7   O2x O    23.9400   -7.9800
            8   C8y C    22.8200   -8.8200
            9   C8x C    23.3100  -10.1500
            10  C8x C    24.6400  -10.1500
            11  N2b N    21.6300   -8.1200 #+
            12  O3a O    20.3000   -8.9600 #-
            13  O3a O    21.6300   -6.7900
            14  O3a O    27.4228  -10.2199 #-
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    1  10 2
            11    8  11 1
            12   11  12 1
            13   11  13 2
            14    3  14 1
///
ENTRY       D05161                      Drug
NAME        Nifurdazil (USAN/INN)
FORMULA     C10H12N4O5
EXACT_MASS  268.0808
MOL_WEIGHT  268.2261
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 5036-03-3
            PubChem: 47206885
            LigandBox: D05161
            NIKKAJI: J2.226H
ATOM        19
            1   C5x C    28.1975  -17.1078
            2   N1y N    28.1975  -18.5143
            3   N2b N    27.0021  -19.2176
            4   C2b C    25.8066  -18.5846
            5   C8y C    24.6111  -19.2176
            6   O2x O    23.4861  -18.4440
            7   C8y C    22.3609  -19.2176
            8   C8x C    22.7828  -20.5536
            9   C8x C    24.1188  -20.5536
            10  N2b N    21.0951  -18.5143 #+
            11  O3a O    19.8997  -19.2176 #-
            12  O3a O    21.0951  -17.1078
            13  C1x C    29.6040  -19.0066
            14  C1x C    30.3775  -17.8111
            15  N1y N    29.6040  -16.6861
            16  O5x O    27.0724  -16.2641
            17  C1b C    30.0778  -15.3405
            18  C1b C    31.4773  -15.0787
            19  O1a O    32.3836  -16.1360
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
///
ENTRY       D05162                      Drug
NAME        Nifurimide (USAN)
FORMULA     C9H10N4O4
EXACT_MASS  238.0702
MOL_WEIGHT  238.2001
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 15179-96-1
            PubChem: 47206886
            LigandBox: D05162
ATOM        17
            1   C5x C    27.5702   -6.0491
            2   N1y N    27.5702   -7.4557
            3   N2b N    26.3747   -8.1590
            4   C2b C    25.1791   -7.5260
            5   C8y C    23.9835   -8.1590
            6   O2x O    22.8584   -7.3854
            7   C8y C    21.7331   -8.1590
            8   C8x C    22.1551   -9.4952
            9   C8x C    23.4912   -9.4952
            10  N2b N    20.4672   -7.4557 #+
            11  O3a O    19.2717   -8.1590 #-
            12  O3a O    20.4672   -6.0491
            13  C1x C    28.9768   -7.9480
            14  C1y C    29.7504   -6.7524
            15  N1x N    28.9768   -5.6273
            16  O5x O    26.4450   -5.2053
            17  C1a C    31.1568   -6.7327
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2
            18   14  17 1
///
ENTRY       D05163                      Drug
NAME        Nifurmerone (USAN/INN)
FORMULA     C6H4ClNO4
EXACT_MASS  188.9829
MOL_WEIGHT  189.5533
CLASS       Antifungal
             DG01555  5-Nitrofuran antifungal
EFFICACY    Antifungal
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 5579-95-3
            PubChem: 47206887
            LigandBox: D05163
            NIKKAJI: J8.004G
ATOM        12
            1   C8y C    22.3300   -6.5800
            2   C5a C    23.5200   -5.8800
            3   C1b C    24.7100   -6.5800
            4   X   Cl   25.9700   -5.8800
            5   O2x O    21.2100   -5.7400
            6   C8y C    20.0900   -6.5800
            7   C8x C    20.5800   -7.9100
            8   C8x C    21.9100   -7.9100
            9   N2b N    18.9000   -5.8800 #+
            10  O3a O    17.5700   -6.7200 #-
            11  O3a O    18.9000   -4.5500
            12  O5a O    23.5200   -4.4800
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     1   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    2  12 2
///
ENTRY       D05164                      Drug
NAME        Nifurquinazol (USAN/INN)
FORMULA     C16H16N4O5
EXACT_MASS  344.1121
MOL_WEIGHT  344.322
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 5055-20-9
            PubChem: 47206888
            LigandBox: D05164
            NIKKAJI: J8.803J
ATOM        25
            1   C8y C    32.6012  -18.2879
            2   C8y C    31.3958  -18.9838
            3   O2x O    30.2744  -18.1500
            4   C8y C    29.1393  -18.9622
            5   C8x C    29.5609  -20.2927
            6   C8x C    30.9567  -20.3028
            7   N2b N    27.9086  -18.2515 #+
            8   O3a O    26.6775  -18.9622 #-
            9   O3a O    27.9091  -16.8573
            10  N5x N    32.6012  -16.8822
            11  N5x N    33.8186  -18.9908
            12  C8y C    35.0360  -18.2879
            13  C8y C    35.0360  -16.8822
            14  C8y C    33.8186  -16.1794
            15  C8x C    36.2533  -18.9908
            16  C8x C    37.4707  -18.2879
            17  C8x C    37.4707  -16.8822
            18  C8x C    36.2533  -16.1794
            19  N1c N    33.8186  -14.7825
            20  C1b C    35.0381  -14.0785
            21  C1b C    32.6034  -14.0809
            22  C1b C    31.4040  -14.7735
            23  O1a O    30.2114  -14.0849
            24  C1b C    36.2395  -14.7723
            25  O1a O    37.4312  -14.0843
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 1
            11    1  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   20  24 1
            27   24  25 1
///
ENTRY       D05165                      Drug
NAME        Nifursemizone (USAN/INN)
FORMULA     C8H10N4O4
EXACT_MASS  226.0702
MOL_WEIGHT  226.1894
CLASS       Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
EFFICACY    Antiprotozoal (histomonas, for poultry)
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 5579-89-5
            PubChem: 47206889
            LigandBox: D05165
            NIKKAJI: J8.000D
ATOM        16
            1   C8y C    22.9040   -9.4875
            2   C2b C    24.1025   -8.7955
            3   N2b N    25.3011   -9.4875
            4   N1c N    26.4997   -8.7955
            5   C5a C    27.6982   -9.4875
            6   N1a N    28.8969   -8.7955
            7   O5a O    27.6982  -10.8714
            8   O2x O    21.7711   -8.6923
            9   C8y C    20.6648   -9.5239
            10  C8x C    21.1140  -10.8331
            11  C8x C    22.4978  -10.8804
            12  N2b N    19.4664   -8.8320 #+
            13  O3a O    18.1294   -9.6624 #-
            14  O3a O    19.4659   -7.4809
            15  C1b C    26.5003   -7.4203
            16  C1a C    27.7353   -6.7077
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    1  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15    4  15 1
            16   15  16 1
///
ENTRY       D05166                      Drug
NAME        Nifursol (USAN)
FORMULA     C12H7N5O9
EXACT_MASS  365.0244
MOL_WEIGHT  365.2121
CLASS       Antiparasitic
             DG01554  5-Nitrofuran antiprotozoal
EFFICACY    Antiprotozoal (istomonas, for poultry)
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 16915-70-1
            PubChem: 47206890
            ChEBI: 172596
            LigandBox: D05166
            NIKKAJI: J9.056E
ATOM        26
            1   C8y C    13.3700   -7.2100
            2   C2b C    14.5600   -6.5100
            3   N2b N    15.7500   -7.2100
            4   N1b N    17.0100   -6.5100
            5   C5a C    18.2000   -7.2100
            6   C8y C    19.3900   -6.5100
            7   O5a O    18.2000   -8.5400
            8   O2x O    12.2500   -6.3700
            9   C8y C    11.1300   -7.2100
            10  C8x C    11.6200   -8.5400
            11  C8x C    12.9500   -8.5400
            12  N2b N     9.9400   -6.5100 #+
            13  O3a O     8.6100   -7.3500 #-
            14  O3a O     9.9400   -5.1800
            15  C8x C    19.3900   -5.1100
            16  C8y C    20.6024   -7.2100
            17  C8y C    21.8149   -6.5100
            18  C8x C    21.8149   -5.1100
            19  C8y C    20.6024   -4.4100
            20  O1a O    20.6024   -8.6098
            21  N2b N    20.6024   -3.0102 #+
            22  N2b N    23.0460   -7.2210 #+
            23  O3a O    24.6012   -6.5253 #-
            24  O3a O    23.0457   -8.6099
            25  O3a O    19.3732   -2.3003
            26  O3a O    22.1480   -2.3198 #-
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    1  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15    6  15 1
            16    6  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   15  19 2
            21   16  20 1
            22   19  21 1
            23   17  22 1
            24   22  23 1
            25   22  24 2
            26   21  25 2
            27   21  26 1
///
ENTRY       D05167                      Drug
NAME        Nifurthiazole (USAN/INN)
FORMULA     C8H6N4O4S
EXACT_MASS  254.011
MOL_WEIGHT  254.2226
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      Same as: C19240
EFFICACY    Antibacterial
COMMENT     5-Nitorofuran derivative
DBLINKS     CAS: 3570-75-0
            PubChem: 47206891
            ChEBI: 82328
            LigandBox: D05167
            NIKKAJI: J2.184I
ATOM        17
            1   C8y C    25.7923   -9.2989
            2   C8y C    26.9803   -8.6001
            3   O2x O    24.6742   -8.4603
            4   C8y C    23.5561   -9.2989
            5   C8x C    24.0452  -10.6266
            6   C8x C    25.3730  -10.6266
            7   N2b N    22.3681   -8.6001 #+
            8   O3a O    21.0403   -9.4387 #-
            9   O3a O    22.3681   -7.2723
            10  N5x N    28.3803   -8.6001
            11  C8y C    28.8129   -7.2686
            12  S2x S    27.6803   -6.4457
            13  C8x C    26.5477   -7.2686
            14  N1b N    31.2378   -7.2686
            15  N1b N    30.0253   -6.5686
            16  C4a C    32.4319   -6.5791
            17  O4a O    33.6282   -7.2700
BOND        18
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    2  13 2
            15   14  15 1
            16   11  15 1
            17   14  16 1
            18   16  17 2
///
ENTRY       D05168                      Drug
NAME        Nimazone (USAN)
FORMULA     C11H9ClN4O
EXACT_MASS  248.0465
MOL_WEIGHT  248.6684
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 17230-89-6
            PubChem: 47206892
            LigandBox: D05168
            NIKKAJI: J9.084K
ATOM        17
            1   N1y N    32.2958  -17.3210
            2   C8y C    33.4976  -16.6152
            3   C2y C    31.1290  -16.5626
            4   C5x C    31.9400  -18.7387
            5   C8x C    33.4976  -15.2152
            6   C8x C    34.7111  -17.3152
            7   C1x C    30.0500  -17.4377
            8   N2a N    31.1350  -15.1567
            9   N1y N    30.5458  -18.7386
            10  O5x O    32.9493  -19.6545
            11  C8x C    34.7111  -14.5092
            12  C8x C    35.9302  -16.6152
            13  C8y C    35.9302  -15.2152
            14  X   Cl   37.1437  -14.5092
            15  C1b C    29.7635  -19.8731
            16  C3b C    28.3704  -19.9015
            17  N3a N    26.8994  -19.9014
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12   11  13 2
            13   13  14 1
            14    7   9 1
            15   12  13 1
            16    9  15 1
            17   15  16 1
            18   16  17 3
///
ENTRY       D05169                      Drug
NAME        Nimidane (USAN/INN)
FORMULA     C9H8ClNS2
EXACT_MASS  228.9787
MOL_WEIGHT  229.7495
EFFICACY    Ectoparasiticide (veterinary)
COMMENT     Acaricide
DBLINKS     CAS: 50435-25-1
            PubChem: 47206893
            LigandBox: D05169
            NIKKAJI: J9.822A
ATOM        13
            1   C8y C    15.0500  -18.9000
            2   C8x C    15.0500  -17.5000
            3   C8x C    16.2400  -16.8000
            4   C8y C    17.5000  -17.5000
            5   C8y C    17.5000  -18.9000
            6   C8x C    16.2400  -19.6000
            7   N2b N    18.6900  -16.8000
            8   C2y C    19.8800  -17.5000
            9   C1a C    18.7066  -19.6100
            10  X   Cl   13.8347  -19.5951
            11  S2x S    21.0981  -16.8099
            12  S2x S    20.5800  -18.7124
            13  C1x C    21.7924  -18.0124
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     5   9 1
            10    1  10 1
            11    8  11 1
            12    8  12 1
            13   12  13 1
            14   13  11 1
///
ENTRY       D05170                      Drug
NAME        Niridazole (USAN/INN)
FORMULA     C6H6N4O3S
EXACT_MASS  214.0161
MOL_WEIGHT  214.2018
REMARK      Same as: C19268
            ATC code: P02BX02
EFFICACY    Antischistosomal
COMMENT     Nitrothiazole derivative
DBLINKS     CAS: 61-57-4
            PubChem: 47206894
            ChEBI: 82349
            LigandBox: D05170
            NIKKAJI: J2.343D
ATOM        14
            1   C8y C    25.4282  -10.1590
            2   N1y N    26.6188   -9.4587
            3   S2x S    24.3077   -9.3186
            4   C8y C    23.1871  -10.1590
            5   C8x C    23.6773  -11.4896
            6   N5x N    25.0080  -11.4896
            7   N2b N    21.9966   -9.4587 #+
            8   O3a O    20.6659  -10.2992 #-
            9   O3a O    21.9966   -8.1281
            10  C1x C    28.0188   -9.4511
            11  C1x C    28.4443   -8.1174
            12  N1x N    27.3073   -7.3005
            13  C5x C    26.1791   -8.1295
            14  O5x O    24.8308   -7.7013
BOND        15
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    2  13 1
            15   13  14 2
///
ENTRY       D05171                      Drug
NAME        Nisbuterol mesylate (USAN)
FORMULA     C22H27NO6. CH4SO3
EXACT_MASS  497.172
MOL_WEIGHT  497.5585
EFFICACY    Bronchodilator
DBLINKS     CAS: 60734-88-5
            PubChem: 47206895
            LigandBox: D05171
ATOM        34
            1   O1d O    24.4424  -24.0755
            2   S4a S    24.4424  -25.4776
            3   C1a C    23.0404  -25.4776
            4   O1d O    25.8445  -25.4776
            5   O1d O    24.4424  -26.8797
            6   C8y C    11.0600  -23.8700
            7   C8y C    11.0600  -25.2700
            8   C8x C    12.2724  -25.9700
            9   C8y C    13.4849  -25.2700
            10  C8x C    13.4849  -23.8700
            11  C8x C    12.2724  -23.1700
            12  C1c C    14.7160  -25.9810
            13  C1b C    15.9212  -25.2853
            14  O1a O    14.7157  -27.3699
            15  N1b N    17.1035  -25.9681
            16  C1d C    18.2975  -25.2788
            17  C1a C    19.4854  -25.9648
            18  C1a C    18.2977  -23.8703
            19  C1a C    19.4929  -24.5885
            20  O7a O     9.8476  -23.1700
            21  C7a C     9.8475  -21.7702
            22  C8y C     8.6519  -21.0798
            23  O6a O    11.0768  -21.0603
            24  C8x C     8.6518  -19.6703
            25  C8x C     7.4393  -18.9704
            26  C8y C     6.2270  -19.6705
            27  C8x C     6.2271  -21.0800
            28  C8x C     7.4396  -21.7799
            29  O2a O     5.0165  -18.9718
            30  C1a C     3.8226  -19.6614
            31  O7a O     9.8476  -25.9700
            32  C7a C     8.6521  -25.2796
            33  C1a C     7.4647  -25.9651
            34  O6a O     8.6520  -23.8703
BOND        34
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19    6  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   22  28 1
            29   26  29 1
            30   29  30 1
            31    7  31 1
            32   31  32 1
            33   32  33 1
            34   32  34 2
///
ENTRY       D05172                      Drug
NAME        Nisobamate (USAN/INN)
FORMULA     C13H26N2O4
EXACT_MASS  274.1893
MOL_WEIGHT  274.3565
EFFICACY    Minor tranquilizer, Sedative-hypnotic
DBLINKS     CAS: 25269-04-9
            PubChem: 47206896
            LigandBox: D05172
            NIKKAJI: J20.376I
ATOM        19
            1   C1a C    14.7000  -13.9300
            2   C1c C    15.9124  -13.2300
            3   N1b N    17.1249  -13.9300
            4   C7a C    18.3373  -13.2300
            5   O7a O    19.5497  -13.9300
            6   C1b C    20.7622  -13.2300
            7   C1d C    21.9746  -13.9300
            8   C1a C    15.9124  -11.8302
            9   O6a O    18.3373  -11.8300
            10  C1b C    23.1911  -13.2277
            11  C1c C    21.9746  -15.3300
            12  C1a C    21.9746  -12.2500
            13  O7a O    24.3886  -13.9192
            14  C7a C    25.5749  -13.2343
            15  N1a N    26.7667  -13.9226
            16  O6a O    25.5751  -11.8302
            17  C1b C    23.1911  -16.0323
            18  C1a C    24.3886  -15.3408
            19  C1a C    20.7662  -16.0277
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     4   9 2
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   11  17 1
            17   17  18 1
            18   11  19 1
///
ENTRY       D05173                      Drug
NAME        Nisoxetine (USAN/INN)
FORMULA     C17H21NO2
EXACT_MASS  271.1572
MOL_WEIGHT  271.3541
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
COMMENT     Fluoxetine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 53179-07-0
            PubChem: 47206897
            ChEBI: 73410
            LigandBox: D05173
            NIKKAJI: J244.388K
ATOM        20
            1   C1c C    23.8146  -15.3046
            2   C8y C    23.8146  -16.7128
            3   O2a O    25.0419  -14.5974
            4   C1b C    22.5876  -14.5974
            5   C8x C    22.5818  -17.4200
            6   C8x C    25.0359  -17.4200
            7   C8y C    26.2632  -15.3046
            8   C1b C    21.3722  -15.2986
            9   C8x C    22.5818  -18.8339
            10  C8x C    25.0359  -18.8339
            11  C8x C    26.2632  -16.7128
            12  C8y C    27.4845  -14.5974
            13  N1b N    20.1449  -14.5916
            14  C8x C    23.8146  -19.5411
            15  C8x C    27.4786  -17.4200
            16  C8x C    28.7058  -15.3046
            17  C1a C    18.9236  -15.2986
            18  C8x C    28.7058  -16.7187
            19  O2a O    27.4851  -13.2302
            20  C1a C    28.7165  -12.5198
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   15  18 2
            18   10  14 2
            19   16  18 1
            20   12  19 1
            21   19  20 1
///
ENTRY       D05174                      Drug
NAME        Nisterime acetate (USAN)
FORMULA     C27H35ClN2O5
EXACT_MASS  502.2235
MOL_WEIGHT  503.0302
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
EFFICACY    Anabolic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 51354-31-5
            PubChem: 47206898
            ChEBI: 177572
            LigandBox: D05174
            NIKKAJI: J11.654H
ATOM        35
            1   C1y C    20.2901  -18.7113
            2   C2y C    20.2901  -20.0834
            3   C1x C    21.4812  -20.7695
            4   C1x C    21.4812  -18.0252
            5   C1z C    22.6654  -18.7113
            6   C1y C    22.6596  -20.0834
            7   C1x C    23.8449  -20.7745
            8   C1x C    25.0361  -20.0936
            9   C1y C    23.8566  -18.0302
            10  C1y C    25.0361  -18.7243
            11  C1x C    25.0586  -15.9872
            12  C1x C    23.8679  -16.6618
            13  C1z C    26.2383  -16.6813
            14  C1y C    26.2217  -18.0455
            15  C1x C    28.6549  -18.0741
            16  C1x C    28.6014  -16.7099
            17  C1y C    27.4282  -16.0133
            18  C1a C    26.2290  -15.3086
            19  C1a C    22.6531  -17.3392
            20  X   Cl   19.1020  -18.0245
            21  N2b N    19.1020  -20.7700
            22  O7a O    27.4446  -14.6413
            23  C7a C    28.6413  -13.9697
            24  C1a C    29.8212  -14.6701
            25  O6a O    28.6580  -12.5976
            26  O2a O    17.9039  -20.0792
            27  C8y C    16.6994  -20.7756
            28  C8x C    15.5158  -20.0931
            29  C8x C    14.3037  -20.7938
            30  C8y C    14.3045  -22.1938
            31  C8x C    15.4881  -22.8762
            32  C8x C    16.7001  -22.1756
            33  N2b N    13.0759  -22.9043 #+
            34  O3a O    11.8675  -22.2077
            35  O3a O    13.0770  -24.2899 #-
BOND        39
            1     5   6 1
            2     6   7 1
            3     7   8 1
            4    13  14 1
            5    15  16 1
            6    16  17 1
            7    17  13 1
            8    14  15 1
            9     8  10 1
            10   13  18 1 #Up
            11    9   5 1
            12    5  19 1 #Up
            13    5   4 1
            14    1  20 1 #Down
            15    4   1 1
            16    2  21 2
            17   17  22 1 #Up
            18    1   2 1
            19   22  23 1
            20    9  10 1
            21   23  24 1
            22   10  14 1
            23   23  25 2
            24   13  11 1
            25   11  12 1
            26   12   9 1
            27    2   3 1
            28    3   6 1
            29   21  26 1
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   30  33 1
            38   33  34 2
            39   33  35 1
///
ENTRY       D05175                      Drug
NAME        Nitarsone (USAN/INN)
FORMULA     C6H6AsNO5
EXACT_MASS  246.9462
MOL_WEIGHT  247.0371
EFFICACY    Antiprotozoal (Histomonas)
DBLINKS     CAS: 98-72-6
            PubChem: 47206899
            ChEBI: 62629
            NIKKAJI: J4.957C
ATOM        13
            1   C8x C    15.4700  -19.1100
            2   C8y C    15.4700  -17.7100
            3   C8x C    16.6600  -17.0100
            4   C8x C    17.9200  -17.7100
            5   C8y C    17.9200  -19.1100
            6   C8x C    16.6600  -19.8100
            7   N2b N    14.2800  -17.0100 #+
            8   Z   As   19.1100  -19.8100
            9   O3a O    13.0900  -17.7100
            10  O3a O    14.2800  -15.6100 #-
            11  O0  O    20.5381  -18.9099
            12  O1a O    18.1201  -20.9399
            13  O1a O    20.0999  -20.9399
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 2
            10    7  10 1
            11    8  11 2
            12    8  12 1
            13    8  13 1
///
ENTRY       D05176                      Drug
NAME        Nithiamide (USAN);
            Aminitrozole (INN)
FORMULA     C5H5N3O3S
EXACT_MASS  187.0052
MOL_WEIGHT  187.1765
EFFICACY    Antibacterial (veterinary)
DBLINKS     CAS: 140-40-9
            PubChem: 47206900
            LigandBox: D05176
            NIKKAJI: J5.654E
ATOM        12
            1   C8y C    23.9529   -9.2769
            2   N1b N    25.1512   -8.5849
            3   C5a C    26.3498   -9.2769
            4   C1a C    27.5484   -8.5849
            5   S2x S    22.8200   -8.4817
            6   C8y C    21.7137   -9.3133
            7   C8x C    22.1629  -10.6225
            8   N5x N    23.5467  -10.6698
            9   N2b N    20.5154   -8.6214 #+
            10  O3a O    19.1784   -9.4518 #-
            11  O3a O    20.5149   -7.2703
            12  O5a O    26.3505  -10.7097
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     1   8 2
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    3  12 2
///
ENTRY       D05177                      Drug
NAME        Nitisinone (JAN/USAN/INN);
            Orfadin (TN)
FORMULA     C14H10F3NO5
EXACT_MASS  329.0511
MOL_WEIGHT  329.2281
REMARK      Therapeutic category: 3999
            ATC code: A16AX04
            Product: D05177<JP/US>
EFFICACY    Antityrosinemia
  DISEASE   Hereditary tyrosinemia type 1 [DS:H00165]
COMMENT     Treatment of hereditary tyrosinemia
TARGET      HPD [HSA:3242] [KO:K00457]
  NETWORK   N10020  HPD inhibitor to downstream of deficient FAH
INTERACTION  
DBLINKS     CAS: 104206-65-7
            PubChem: 47206901
            ChEBI: 50378
            LigandBox: D05177
            NIKKAJI: J519.110F
ATOM        23
            1   C8x C    23.8922  -17.9269
            2   C8x C    22.6973  -18.6148
            3   C8y C    21.5042  -17.9240
            4   C8x C    21.5059  -16.5453
            5   C8y C    22.7007  -15.8574
            6   C8y C    23.8938  -16.5482
            7   N2b N    22.7027  -14.4941 #+
            8   O3a O    23.9220  -13.3092
            9   O3a O    21.5318  -13.3326 #-
            10  C1d C    20.2904  -18.6227
            11  X   F    19.0953  -19.3126
            12  X   F    19.6134  -17.4475
            13  X   F    20.9910  -19.8387
            14  C5a C    25.1009  -15.8530
            15  C1y C    26.3194  -16.5585
            16  O5a O    25.1019  -14.4203
            17  C5x C    26.3176  -17.9900
            18  C1x C    27.5291  -18.6915
            19  C1x C    28.7424  -17.9930
            20  C1x C    28.7442  -16.5616
            21  C5x C    27.5327  -15.8600
            22  O5x O    27.5339  -14.4902
            23  O5x O    25.1061  -18.6874
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     7   8 2
            9     7   9 1
            10    3  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    6  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   15  21 1
            23   21  22 2
            24   17  23 2
///
ENTRY       D05178                      Drug
NAME        Nitrafudam hydrochloride (USAN)
FORMULA     C11H9N3O3. HCl
EXACT_MASS  267.0411
MOL_WEIGHT  267.6684
EFFICACY    Antidepressant
DBLINKS     CAS: 57666-60-1
            PubChem: 47206902
            LigandBox: D05178
            NIKKAJI: J244.904H
ATOM        18
            1   C8x C    17.5700  -10.7100
            2   C8x C    18.9700  -10.7100
            3   C8y C    19.4026   -9.3785
            4   O2x O    18.2700   -8.5556
            5   C8y C    17.1374   -9.3785
            6   C8y C    15.9249   -8.6785
            7   N1a N    21.8275   -9.3785
            8   C2c C    20.6151   -8.6785
            9   N2a N    20.6151   -7.2804
            10  C8x C    15.9249   -7.2785
            11  C8x C    14.7125   -6.5785
            12  C8x C    13.5001   -7.2785
            13  C8x C    13.5001   -8.6785
            14  C8y C    14.7125   -9.3785
            15  N2b N    14.7125  -10.7799 #+
            16  O3a O    15.9156  -11.4746
            17  O3a O    13.4907  -11.4854 #-
            18  X   Cl   25.7600   -9.4500
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     7   8 1
            8     3   8 1
            9     8   9 2
            10    6  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18   15  17 1
///
ENTRY       D05179                      Drug
NAME        Nitralamine hydrochloride (USAN)
FORMULA     C10H13ClN2O2S. HCl
EXACT_MASS  296.0153
MOL_WEIGHT  297.2014
EFFICACY    Antifungal
DBLINKS     CAS: 1432-75-3
            PubChem: 47206903
            LigandBox: D05179
ATOM        17
            1   C8x C    20.2879  -15.9893
            2   C8x C    20.2879  -14.5980
            3   C8y C    21.4706  -13.9023
            4   C8y C    22.7227  -14.5980
            5   C8x C    22.7227  -15.9893
            6   C8x C    21.4706  -16.6849
            7   X   Cl   23.9054  -13.9023
            8   C1c C    21.5240  -12.5305
            9   S2a S    22.7361  -11.8919
            10  C1b C    20.3154  -11.7682
            11  N2b N    19.0680  -12.4249 #+
            12  O3a O    17.8478  -11.6560 #-
            13  O3a O    19.0142  -13.7898
            14  C1b C    23.9341  -12.6469
            15  C1b C    25.1677  -11.9971
            16  N1a N    26.3623  -12.7505
            17  X   Cl   27.3700  -15.4000
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    9  14 1
            15   14  15 1
            16   15  16 1
///
ENTRY       D05180                      Drug
NAME        Nitramisole hydrochloride (USAN)
FORMULA     C11H11N3O2S. HCl
EXACT_MASS  285.0339
MOL_WEIGHT  285.7499
EFFICACY    Anthelmintic
COMMENT     Imidazothiazole derivative
DBLINKS     CAS: 56689-44-2
            PubChem: 47206904
            LigandBox: D05180
            NIKKAJI: J244.434H
ATOM        18
            1   X   Cl   23.6031  -28.7050
            2   C2y C    20.6500  -24.3600
            3   N1y N    20.6500  -25.7600
            4   C1x C    21.9815  -26.1926
            5   C1x C    22.8044  -25.0600
            6   S2x S    21.9815  -23.9274
            7   N2x N    19.3185  -23.9274
            8   C1y C    18.4956  -25.0600
            9   C1x C    19.3185  -26.1926
            10  C8y C    17.0800  -25.0600
            11  C8x C    16.3800  -23.8476
            12  C8x C    14.9800  -23.8476
            13  C8x C    14.2800  -25.0600
            14  C8y C    14.9800  -26.2724
            15  C8x C    16.3800  -26.2724
            16  N2b N    14.2896  -27.4679 #+
            17  O3a O    12.8803  -27.4680 #-
            18  O3a O    14.9751  -28.6552
BOND        19
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     2   7 2
            7     7   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D05181                      Drug
NAME        Aspirin aluminum (JP18)
FORMULA     (C9H7O4)2. Al. OH
EXACT_MASS  402.0531
MOL_WEIGHT  402.2878
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A01AD05 B01AC06 N02BA01
            Chemical structure group: DG00015
            Product (DG00015): D00109<JP>
EFFICACY    Analgesic, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 23413-80-1
            PubChem: 47206905
            LigandBox: D05181
            NIKKAJI: J53.499D
ATOM        28
            1   O0  O    29.8220  -21.0720 #-
            2   C6a C    25.5515  -18.9018
            3   O6a O    26.9517  -18.9018 #-
            4   O6a O    27.9318  -21.2821
            5   C7a C    26.9517  -22.2622
            6   O7a O    25.5515  -22.2622
            7   C8y C    24.5714  -21.2821
            8   C8y C    24.5714  -19.8819
            9   O6a O    24.9915  -17.6417
            10  C1a C    27.4417  -23.5923
            11  C8x C    23.3113  -19.1818
            12  C8x C    22.1212  -19.8819
            13  C8x C    22.1212  -21.2821
            14  C8x C    23.3113  -21.9821
            15  C6a C    33.6024  -20.6520
            16  O6a O    32.2023  -20.6520 #-
            17  O6a O    31.2221  -18.2717
            18  C7a C    32.2023  -17.2916
            19  O7a O    33.6024  -17.2916
            20  C8y C    34.5825  -18.2717
            21  C8y C    34.5825  -19.6719
            22  O6a O    34.1625  -21.9121
            23  C1a C    31.7122  -15.9615
            24  C8x C    35.8426  -20.3720
            25  C8x C    37.0328  -19.6719
            26  C8x C    37.0328  -18.2717
            27  C8x C    35.8426  -17.5717
            28  Z   Al   28.9819  -19.4619 #3+
BOND        26
            1     2   3 1
            2     4   5 2
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     8   2 1
            7     2   9 2
            8     5  10 1
            9     8  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13    7  14 2
            14   15  16 1
            15   17  18 2
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  15 1
            20   15  22 2
            21   18  23 1
            22   21  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   20  27 2
///
ENTRY       D05182                      Drug
NAME        Influenza HA vaccine (JP18)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BB01
            Chemical structure group: DG00674
            Product (DG00674): D05182<JP>
EFFICACY    Active immunization (influenza virus)
INTERACTION  
DBLINKS     PubChem: 17398249
///
ENTRY       D05183                      Drug
NAME        Ulinastatin (JP18);
            Miraclid (TN)
REMARK      Therapeutic category: 3999
            ATC code: B02AB05
            Product: D05183<JP>
EFFICACY    Trypsin inhibitor
TARGET      PRSS [HSA:5644 5645 5646] [KO:K01312]
            CTRB [HSA:1504 440387] [KO:K01310]
            ELANE [HSA:1991] [KO:K01327]
INTERACTION  
DBLINKS     CAS: 80449-31-6
            PubChem: 17398250
            NIKKAJI: J402.712D
///
ENTRY       D05184                      Drug
NAME        Nitrocycline (USAN/INN)
FORMULA     C21H21N3O9
EXACT_MASS  459.1278
MOL_WEIGHT  459.4061
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 5585-59-1
            PubChem: 47206906
            LigandBox: D05184
            NIKKAJI: J8.008J
ATOM        33
            1   C8y C    22.8610  -18.1265
            2   C8y C    21.6896  -18.8009
            3   C8x C    20.5198  -18.1236
            4   C8x C    20.5215  -16.7721
            5   C8y C    21.6929  -16.0978
            6   C8y C    22.8626  -16.7749
            7   N2b N    21.6949  -14.7613 #+
            8   O3a O    22.8902  -13.5996
            9   O3a O    20.5469  -13.6225 #-
            10  O1a O    21.6876  -20.2299
            11  C5x C    24.0726  -18.8279
            12  C2y C    25.2859  -18.1293
            13  C1y C    25.2875  -16.7777
            14  C1x C    24.0759  -16.0763
            15  C2y C    26.4975  -18.8308
            16  C1z C    27.7107  -18.1322
            17  C1y C    27.7123  -16.7806
            18  C1x C    26.5007  -16.0792
            19  C5x C    28.9223  -18.8336
            20  C2y C    30.1356  -18.1351
            21  C2y C    30.1372  -16.7834
            22  C1y C    28.9256  -16.0820
            23  O5x O    24.0709  -20.2300
            24  O1a O    26.4959  -20.2296
            25  O5x O    28.9207  -20.2300
            26  C5a C    31.3704  -18.8504
            27  N1a N    32.5847  -18.1517
            28  O5a O    31.3682  -20.2300
            29  O1a O    31.3674  -16.0746
            30  N1c N    28.9270  -14.7001
            31  O1a O    27.7107  -19.5322
            32  C1a C    30.1274  -14.0086
            33  C1a C    27.7026  -13.9914
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    6  14 1
            16   12  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   17  22 1
            26   11  23 2
            27   15  24 1
            28   19  25 2
            29   20  26 1
            30   26  27 1
            31   26  28 2
            32   21  29 1
            33   22  30 1 #Down
            34   16  31 1 #Down
            35   30  32 1
            36   30  33 1
///
ENTRY       D05185                      Drug
NAME        Nitrodan (USAN)
FORMULA     C10H8N4O3S2
EXACT_MASS  296.0038
MOL_WEIGHT  296.3255
EFFICACY    Anthelmintic
DBLINKS     CAS: 962-02-7
            PubChem: 47206907
            LigandBox: D05185
            NIKKAJI: J7.195A
ATOM        19
            1   C8x C    14.8142  -12.0429
            2   C8x C    14.8142  -10.6422
            3   C8y C    13.6012   -9.9418
            4   C8x C    12.3881  -10.6422
            5   C8x C    12.3881  -12.0429
            6   C8y C    13.6012  -12.7433
            7   N2b N    13.6012  -14.1454 #+
            8   O3a O    14.8049  -14.8405
            9   O3a O    12.3787  -14.8513 #-
            10  N2b N    13.6013   -8.5402
            11  N2b N    14.7977   -7.8493
            12  C1y C    15.9853   -8.5350
            13  S2x S    15.9853   -9.9350
            14  C2y C    17.3168  -10.3676
            15  N1y N    18.1397   -9.2350
            16  C5x C    17.3168   -8.1023
            17  O5x O    17.7413   -6.7947
            18  S0  S    17.7444  -11.6842
            19  C1a C    19.5300   -9.2350
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    3  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   16  17 2
            19   14  18 2
            20   15  19 1
///
ENTRY       D05186            Crude     Drug
NAME        Orange oil (JP18/NF)
COMPONENT   Limonene [CPD:C06078], Myrcene [CPD:C06074], alpha-Pinene [CPD:C09880], Linalool [CPD:C11389 C11388], Decanal [CPD:C12307], Sabinene [CPD:C16777], Geranial [CPD:C01499], cis-Citral [CPD:C09847], Dodecylaldehyde [CPD:C02278]
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     CAS: 8008-57-9
            PubChem: 17398251
///
ENTRY       D05187                      Drug
NAME        Gas gangrene antitoxin, equine (JAN);
            Gas gangrene antitoxin, pentavalent;
            Freeze-dried gas gangrene antitoxin, equine (TN)
REMARK      Therapeutic category: 6331
            Product: D05187<JP>
EFFICACY    Antitoxin
DBLINKS     PubChem: 17398252
///
ENTRY       D05188                      Drug
NAME        Nitromersol (USP)
FORMULA     C7H5HgNO3
EXACT_MASS  352.9976
MOL_WEIGHT  351.7095
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 133-58-4
            PubChem: 47206908
            NIKKAJI: J5.588C
ATOM        12
            1   C8y C    17.3342  -18.3429
            2   C8y C    17.3342  -16.9422
            3   C8y C    16.1212  -16.2418
            4   C8x C    14.9081  -16.9422
            5   C8x C    14.9081  -18.3429
            6   C8y C    16.1212  -19.0433
            7   N2b N    16.1212  -20.4454 #+
            8   O3a O    17.3249  -21.1405
            9   O3a O    14.8987  -21.1513 #-
            10  C1a C    16.1213  -14.8402
            11  Z   Hg   18.7349  -18.3429
            12  O2x O    18.7349  -16.9422
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    3  10 1
            11    1  11 1
            12   11  12 1
            13    2  12 1
///
ENTRY       D05189                      Drug
NAME        Sodium pertechnetate Tc 99m (USP);
            Sodium pertechnetate (99mTc) (JP18);
            Meditec (TN);
            Radiogenix (TN);
            Technelite (TN);
            Ultra-technekow (TN)
FORMULA     TcO4. Na
EXACT_MASS  185.8757
MOL_WEIGHT  185.8936
REMARK      Therapeutic category: 4300
            ATC code: V09FX01
            Product: D05189<JP/US>
            Product (mixture): D08761<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 23288-60-0
            PubChem: 17398253
ATOM        6
            1   Z   Tc   14.7700  -14.6300
            2   O0  O    16.7300  -14.6300 #-
            3   O0  O    12.6700  -14.6300
            4   O0  O    14.7823  -13.2777
            5   O0  O    14.7700  -16.0300
            6   Z   Na   19.0400  -14.7700 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 2
            4     1   5 2
///
ENTRY       D05190                      Drug
NAME        Carnauba wax (JP18);
            Wax, carnauba (NF)
EFFICACY    Pharmaceutic aid (tablet coating)
DBLINKS     CAS: 8015-86-9
            PubChem: 47206909
            NIKKAJI: J203.715G
///
ENTRY       D05191                      Drug
NAME        Nitromide (USAN)
FORMULA     C7H5N3O5
EXACT_MASS  211.0229
MOL_WEIGHT  211.1317
EFFICACY    Antibacterial, Coccidiostat (for poultry)
DBLINKS     CAS: 121-81-3
            PubChem: 47206910
            LigandBox: D05191
            NIKKAJI: J5.345G
ATOM        15
            1   C8x C    18.5500   -7.2800
            2   C8y C    18.5500   -5.8800
            3   C8x C    17.2900   -5.1800
            4   C8y C    16.1000   -5.8800
            5   C8x C    16.1000   -7.2800
            6   C8y C    17.2900   -7.9800
            7   N2b N    17.2900   -9.3800 #+
            8   O3a O    18.4800  -10.0800
            9   O3a O    16.1000  -10.0800 #-
            10  N2b N    14.8847   -5.1849 #+
            11  O3a O    13.6963   -5.8777 #-
            12  O3a O    14.8789   -3.7803
            13  C5a C    19.7566   -5.1700
            14  N1a N    20.9663   -5.8553
            15  O5a O    19.7451   -3.7800
BOND        15
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   13  15 2
///
ENTRY       D05192                      Drug
NAME        Nitromifene citrate (USAN)
FORMULA     C27H28N2O4. C6H8O7
EXACT_MASS  636.2319
MOL_WEIGHT  636.6457
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01584  Estrogen receptor agonist
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Etrogen receptor modulator
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 5863-35-4
            PubChem: 47206911
            LigandBox: D05192
            NIKKAJI: J2.206.589K
ATOM        46
            1   C1d C    39.9914  -21.1743
            2   C1b C    38.7880  -21.8661
            3   C1b C    41.1948  -21.8601
            4   C6a C    40.6774  -19.9649
            5   O1a O    39.2878  -19.9649
            6   C6a C    37.5902  -21.1800
            7   C6a C    41.1832  -23.2498
            8   O6a O    39.9739  -18.7558
            9   O6a O    42.0727  -19.9649
            10  O6a O    36.3870  -21.8777
            11  O6a O    37.5782  -19.7907
            12  O6a O    42.3867  -23.9474
            13  O6a O    39.9739  -23.9415
            14  C8x C    24.3600  -23.6600
            15  C8y C    24.3600  -25.0600
            16  C8x C    25.5724  -25.7600
            17  C8x C    26.7849  -25.0600
            18  C8y C    26.7849  -23.6600
            19  C8x C    25.5724  -22.9600
            20  C8x C    29.2097  -25.0600
            21  C8y C    29.2097  -23.6600
            22  C2c C    27.9973  -22.9600
            23  C8x C    30.4222  -25.7600
            24  C8y C    31.6346  -25.0600
            25  C8x C    31.6346  -23.6600
            26  C8x C    30.4222  -22.9600
            27  O2a O    23.1476  -25.7600
            28  C1a C    21.9521  -25.0696
            29  O2a O    32.8511  -25.7623
            30  C1b C    34.0486  -25.0708
            31  C1b C    35.2349  -25.7557
            32  N1y N    36.4267  -25.0674
            33  C2c C    27.9973  -21.5600
            34  C8y C    29.2118  -20.8588
            35  N2b N    26.7869  -20.8612 #+
            36  O3a O    25.5924  -21.5510 #-
            37  O3a O    26.7868  -19.4602
            38  C8x C    30.4083  -21.5498
            39  C8x C    31.6208  -20.8499
            40  C8x C    31.6209  -19.4499
            41  C8x C    30.4244  -18.7590
            42  C8x C    29.2119  -19.4588
            43  C1x C    36.4267  -23.6674
            44  C1x C    37.7582  -25.5000
            45  C1x C    38.5811  -24.3674
            46  C1x C    37.7582  -23.2348
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   21  26 2
            27   15  27 1
            28   27  28 1
            29   24  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   22  33 2
            34   33  34 1
            35   33  35 1
            36   35  36 1
            37   35  37 2
            38   34  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   34  42 1
            44   32  43 1
            45   32  44 1
            46   44  45 1
            47   45  46 1
            48   43  46 1
///
ENTRY       D05193                      Drug
NAME        Nitroscanate (USAN/INN)
FORMULA     C13H8N2O3S
EXACT_MASS  272.0256
MOL_WEIGHT  272.2792
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 19881-18-6
            PubChem: 47206912
            LigandBox: D05193
            NIKKAJI: J11.029I
ATOM        19
            1   C8x C    22.6566  -17.0363
            2   C8y C    22.6566  -18.4387
            3   C8x C    23.8486  -19.1399
            4   C8x C    25.1107  -18.4387
            5   C8y C    25.1107  -17.0363
            6   C8x C    23.8486  -16.3352
            7   N2b N    21.4646  -19.1399 #+
            8   O3a O    20.2025  -18.4387 #-
            9   O3a O    21.4646  -20.5422
            10  O2a O    26.3027  -16.3352
            11  C8y C    27.5648  -17.0363
            12  C8x C    27.5648  -18.4387
            13  C8x C    28.7568  -19.1399
            14  C8y C    29.9488  -18.4387
            15  C8x C    29.9488  -17.0363
            16  C8x C    28.7568  -16.3352
            17  N2b N    31.1408  -19.1399
            18  C0  C    32.3532  -19.8399
            19  S0  S    33.5656  -20.5399
BOND        20
            1     2   3 1
            2     7   9 2
            3     3   4 2
            4     5  10 1
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8     2   7 1
            9     1   2 2
            10    7   8 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 2
///
ENTRY       D05194                      Drug
NAME        Nivazol (USAN);
            Nivacortol (INN)
FORMULA     C28H31FN2O
EXACT_MASS  430.242
MOL_WEIGHT  430.5569
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 24358-76-7
            PubChem: 47206913
            ChEBI: 177683
            LigandBox: D05194
            NIKKAJI: J34.236J
ATOM        32
            1   C1y C    24.8796  -17.5248
            2   C1y C    26.0499  -18.2153
            3   C1z C    23.7035  -18.1976
            4   C1x C    24.8213  -16.1674
            5   C1y C    27.2317  -17.5365
            6   C1x C    26.0499  -19.5668
            7   C2y C    23.6977  -19.5551
            8   C1x C    22.5333  -17.5248
            9   C1a C    23.6629  -16.8227
            10  C1x C    26.0733  -15.5062
            11  C1z C    27.2494  -16.1908
            12  C1x C    29.6248  -17.5948
            13  C1x C    24.8620  -20.2515
            14  C2x C    22.5333  -20.2456
            15  C8y C    21.3513  -18.1976
            16  C1z C    28.4255  -15.5296
            17  C1a C    27.2497  -14.9094
            18  C1x C    29.5956  -16.2200
            19  C8y C    21.3456  -19.5551
            20  C8x C    20.0641  -17.7764
            21  C3b C    29.6366  -14.6812
            22  O1a O    28.4429  -14.0261
            23  N4y N    20.0584  -19.9705
            24  N5x N    19.2566  -18.8706
            25  C3a C    30.8418  -13.8327
            26  C8y C    19.6350  -21.2740
            27  C8x C    18.2980  -21.5587
            28  C8x C    17.8659  -22.8904
            29  C8y C    18.8031  -23.9304
            30  C8x C    20.1401  -23.6457
            31  C8x C    20.5722  -22.3141
            32  X   F    18.3708  -25.2625
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1 #Down
            21   16  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 3
            25    7  13 1
            26   10  11 1
            27   15  19 2
            28   16  18 1
            29   23  24 1
            30   23  26 1
            31   26  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   26  31 1
            37   29  32 1
///
ENTRY       D05195                      Drug
NAME        Nivimedone sodium (USAN)
FORMULA     C11H8NO4. Na. H2O
EXACT_MASS  259.0457
MOL_WEIGHT  259.1906
EFFICACY    Antiallergic
DBLINKS     CAS: 62077-09-2
            PubChem: 47206914
ATOM        18
            1   C8y C    15.0500  -15.4700
            2   C8y C    15.0500  -16.8700
            3   C8x C    16.2624  -17.5700
            4   C8y C    17.4749  -16.8700
            5   C8y C    17.4749  -15.4700
            6   C8x C    16.2624  -14.7700
            7   C5x C    18.8064  -17.3026
            8   C2y C    19.6293  -16.1700
            9   C5x C    18.8064  -15.0374
            10  O5x O    19.2375  -13.7106
            11  O5x O    19.2375  -18.6294
            12  C1a C    13.8376  -14.7700
            13  C1a C    13.8376  -17.5700
            14  N2b N    21.0000  -16.1700
            15  O1b O    21.7000  -17.3824 #-
            16  O3a O    21.7000  -14.9576
            17  Z   Na   23.9400  -17.5000 #+
            18  O0  O    24.9900  -14.6300
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    7  11 2
            13    1  12 1
            14    2  13 1
            15    8  14 2
            16   14  15 1
            17   14  16 2
///
ENTRY       D05196                      Drug
NAME        Noberastine (USAN/INN)
FORMULA     C17H21N5O
EXACT_MASS  311.1746
MOL_WEIGHT  311.3815
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
EFFICACY    Antihistaminic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 110588-56-2
            PubChem: 47206915
            LigandBox: D05196
ATOM        23
            1   N1x N    26.7030  -19.6775
            2   C1x C    27.8981  -20.3805
            3   C1x C    29.1635  -19.6775
            4   C1y C    29.1635  -18.2715
            5   C1x C    27.8981  -17.5686
            6   C1x C    26.7030  -18.2715
            7   N1b N    30.3586  -17.5686
            8   C8y C    31.5536  -18.2715
            9   N5x N    31.5544  -19.6672
            10  C8y C    32.8952  -20.0901
            11  C8y C    33.6992  -18.9432
            12  N4y N    32.8803  -17.8004
            13  C8x C    33.5166  -21.3917
            14  C8x C    34.8961  -21.3884
            15  C8x C    35.7001  -20.3115
            16  N5x N    35.1246  -18.9580
            17  C1b C    32.8803  -16.4004
            18  C8y C    34.1164  -15.6869
            19  C8x C    34.1164  -14.2869
            20  O2x O    35.4479  -16.1195
            21  C8y C    36.2708  -14.9869
            22  C8x C    35.4479  -13.8543
            23  C1a C    37.6600  -14.9869
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12   8 1
            13    9   8 2
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 2
            25   19  22 1
            26   21  23 1
///
ENTRY       D05197                      Drug
NAME        Nocodazole (USAN/INN)
FORMULA     C14H11N3O3S
EXACT_MASS  301.0521
MOL_WEIGHT  301.3204
REMARK      Same as: C13719
EFFICACY    Antineoplastic
DBLINKS     CAS: 31430-18-9
            PubChem: 47206916
            ChEBI: 34892
            PDB-CCD: NW6 NZO
            LigandBox: D05197
            NIKKAJI: J20.370J
ATOM        21
            1   C8x C    30.0551  -16.2621
            2   C8y C    30.0551  -17.6645
            3   C8x C    31.2697  -18.3658
            4   C8y C    32.4843  -17.6645
            5   C8y C    32.4843  -16.2621
            6   C8x C    31.2697  -15.5609
            7   N5x N    33.8181  -18.0979
            8   C8y C    34.6425  -16.9633
            9   N4x N    33.8181  -15.8287
            10  N1b N    36.0156  -16.9633
            11  C5a C    28.8406  -18.3658
            12  C8y C    27.6430  -17.6742
            13  O5a O    28.8405  -19.7680
            14  C7a C    36.7168  -15.7488
            15  O7a O    38.1191  -15.7488
            16  O6a O    36.0252  -14.5512
            17  C1a C    38.8108  -14.5511
            18  S2x S    27.6701  -16.2646
            19  C8x C    26.3403  -15.7995
            20  C8x C    25.4870  -16.9205
            21  C8x C    26.2895  -18.0784
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15   10  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   12  21 2
///
ENTRY       D05198                      Drug
NAME        Nogalamycin (USAN/INN)
FORMULA     C39H49NO16
EXACT_MASS  787.3051
MOL_WEIGHT  787.8035
REMARK      Same as: C18633
EFFICACY    Antineoplastic
DBLINKS     CAS: 1404-15-5
            PubChem: 47206917
            ChEBI: 44504
            PDB-CCD: NGM
            LigandBox: D05198
            NIKKAJI: J34.122C
ATOM        56
            1   C8y C    43.3704  -26.6600
            2   C8y C    43.3704  -28.0591
            3   C8x C    42.1113  -25.9605
            4   C1y C    44.5595  -25.9605
            5   C1y C    44.5595  -28.7586
            6   C8y C    42.1813  -28.7586
            7   C8y C    40.9221  -26.6600
            8   C1z C    45.7487  -26.5901
            9   C1x C    45.7487  -28.0591
            10  C8y C    40.9221  -28.0591
            11  O1a O    42.1813  -30.0877
            12  C5x C    39.6630  -25.9605
            13  O1a O    46.4482  -25.4009
            14  C5x C    39.6630  -28.7586
            15  C8y C    38.4738  -26.6600
            16  O5x O    39.6630  -24.6314
            17  C8y C    38.4738  -28.0591
            18  O5x O    39.6630  -30.0877
            19  C8y C    37.2847  -28.7586
            20  C8y C    36.1655  -26.6600
            21  C8x C    36.1655  -28.0591
            22  O1a O    37.2847  -30.1576
            23  O2a O    44.5595  -30.1576
            24  C1a C    47.0778  -26.9399
            25  C8y C    37.2847  -25.9605
            26  O2x O    37.2847  -24.5616
            27  C1y C    36.0256  -23.9320
            28  O2x O    34.9064  -24.6314
            29  C1z C    34.9064  -26.0305
            30  C1y C    45.7487  -30.8571
            31  O2x O    46.9379  -30.1576
            32  C1y C    48.0571  -30.8571
            33  C1y C    48.0571  -32.1861
            34  C1z C    46.9379  -32.8857
            35  C1y C    45.7487  -32.1861
            36  C1a C    49.2462  -30.1576
            37  O2a O    49.2462  -32.8857
            38  O2a O    44.5595  -32.8857
            39  C1a C    43.3704  -32.1861
            40  C1a C    47.8473  -34.2148
            41  O2a O    45.9586  -34.2148
            42  C1a C    50.4354  -32.1861
            43  C1a C    44.6295  -34.2148
            44  C7a C    44.5595  -24.5595
            45  O7a O    45.7518  -23.8714
            46  O6a O    43.3448  -23.8580
            47  C1a C    46.9568  -24.4973
            48  C1y C    34.8132  -23.2320
            49  C1y C    33.6939  -25.3305
            50  C1y C    33.6939  -23.9305
            51  C1a C    34.9064  -27.4305
            52  O1a O    32.4595  -26.0433
            53  N1c N    32.4556  -23.2433
            54  O1a O    34.7892  -21.8400
            55  C1a C    31.2748  -23.9523
            56  C1a C    32.4556  -21.8433
BOND        62
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   19  21 2
            20    7  10 2
            21    8   9 1
            22   15  17 2
            23   20  21 1
            24   19  22 1
            25    5  23 1 #Down
            26    8  24 1 #Down
            27   15  25 1
            28   20  25 2
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   20  29 1
            34   30  23 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   32  36 1 #Up
            42   33  37 1 #Down
            43   35  38 1 #Up
            44   38  39 1
            45   34  41 1 #Up
            46   34  40 1 #Down
            47   37  42 1
            48   41  43 1
            49    4  44 1 #Up
            50   44  45 1
            51   44  46 2
            52   45  47 1
            53   27  48 1
            54   29  49 1
            55   49  50 1
            56   50  48 1
            57   29  51 1 #Up
            58   49  52 1 #Down
            59   50  53 1 #Up
            60   48  54 1 #Down
            61   53  55 1
            62   53  56 1
///
ENTRY       D05199                      Drug
NAME        Nolinium bromide (USAN/INN)
FORMULA     C15H11Cl2N2. Br
EXACT_MASS  367.9483
MOL_WEIGHT  370.0712
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative
DBLINKS     CAS: 40759-33-9
            PubChem: 47206918
            LigandBox: D05199
ATOM        20
            1   C8x C     5.8100  -17.9200
            2   C8x C     5.8100  -19.3200
            3   C8x C     7.0224  -20.0200
            4   N5y N     8.2349  -19.3200 #+
            5   C8y C     8.2349  -17.9200
            6   C8x C     7.0224  -17.2200
            7   C8x C     9.4473  -20.0200
            8   C8x C    10.6597  -19.3200
            9   C8y C    10.6597  -17.9200
            10  C8x C     9.4473  -17.2200
            11  N1b N    11.8573  -17.2285
            12  C8y C    13.0456  -17.9145
            13  C8x C    13.0457  -19.3198
            14  C8x C    14.2581  -20.0197
            15  C8y C    15.4705  -19.3196
            16  C8y C    15.4704  -17.9144
            17  C8x C    14.2580  -17.2145
            18  X   Cl   16.6828  -20.0194
            19  X   Cl   16.6801  -17.2159
            20  X   Br    8.1200  -21.2800 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   16  19 1
///
ENTRY       D05200                      Drug
NAME        Nomifensine maleate (USAN);
            Merital (TN)
FORMULA     C16H18N2. C4H4O4
EXACT_MASS  354.158
MOL_WEIGHT  354.3997
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      ATC code: N06AX04
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 32795-47-4
            PubChem: 47206919
            LigandBox: D05200
            NIKKAJI: J321.619E
ATOM        26
            1   C8x C    18.0630  -17.0885
            2   C8x C    18.0630  -18.4893
            3   C8x C    19.2761  -19.1896
            4   C8y C    20.4893  -18.4893
            5   C8y C    20.4893  -17.0885
            6   C8y C    19.2761  -16.3881
            7   C1y C    21.7024  -19.1896
            8   C1x C    22.9155  -18.4893
            9   N1y N    22.9155  -17.0885
            10  C1x C    21.7024  -16.3881
            11  C8y C    21.7024  -20.5904
            12  C8x C    20.4913  -21.2896
            13  C8x C    20.4913  -22.6904
            14  C8x C    21.7044  -23.3908
            15  C8x C    22.9155  -22.6916
            16  C8x C    22.9155  -21.2908
            17  N1a N    19.2761  -14.9875
            18  C1a C    24.1138  -16.3966
            19  C2b C    29.2600  -18.9700
            20  C2b C    27.4400  -18.9700
            21  C6a C    26.8100  -20.1600
            22  C6a C    29.8900  -20.1600
            23  O6a O    27.4400  -21.3500
            24  O6a O    29.2600  -21.3500
            25  O6a O    31.2900  -20.1600
            26  O6a O    25.4800  -20.1600
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    6  17 1
            20    9  18 1
            21   19  20 2
            22   20  21 1
            23   19  22 1
            24   21  23 2
            25   22  24 1
            26   22  25 2
            27   21  26 1
///
ENTRY       D05201                      Drug
NAME        Nonacog alfa (USAN/INN);
            Nonacog alfa (genetical recombination) (JAN);
            Benefix (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombinant factor IX (F9) [HSA:2158] [KO:K01321]
INTERACTION  
DBLINKS     CAS: 181054-95-5 113478-33-4
            PubChem: 47206920
///
ENTRY       D05203                      Drug
NAME        Noracymethadol hydrochloride (USAN)
FORMULA     C22H29NO2. HCl
EXACT_MASS  375.1965
MOL_WEIGHT  375.9321
EFFICACY    Analgesic
DBLINKS     CAS: 5633-25-0
            PubChem: 47206922
            LigandBox: D05203
            NIKKAJI: J473.014C
ATOM        26
            1   C8x C    11.4800  -13.6500
            2   C8x C    11.4800  -15.0500
            3   C8x C    12.6924  -15.7500
            4   C8x C    13.9049  -15.0500
            5   C8y C    13.9049  -13.6500
            6   C8x C    12.6924  -12.9500
            7   C8x C    16.3297  -15.0500
            8   C8y C    16.3297  -13.6500
            9   C1d C    15.1173  -12.9500
            10  C8x C    17.5422  -15.7500
            11  C8x C    18.7546  -15.0500
            12  C8x C    18.7546  -13.6500
            13  C8x C    17.5422  -12.9500
            14  C1b C    13.7649  -11.9000
            15  C1c C    13.7649  -10.5002
            16  C1a C    14.9961   -9.7892
            17  N1b N    12.5713   -9.8110
            18  C1c C    16.3297  -11.9000
            19  O7a O    16.3297  -10.5001
            20  C1b C    17.5867  -12.4744
            21  C1a C    18.7228  -11.6656
            22  C7a C    17.5156   -9.7883
            23  C1a C    18.7326  -10.4638
            24  O6a O    17.4920   -8.4000
            25  C1a C    11.3852  -10.4958
            26  X   Cl   21.5600  -14.7700
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19    9  18 1
            20   18  19 1
            21   18  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   22  24 2
            26   17  25 1
///
ENTRY       D05204                      Drug
NAME        Norbolethone (USAN)
FORMULA     C21H32O2
EXACT_MASS  316.2402
MOL_WEIGHT  316.4776
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
EFFICACY    Anabolic
COMMENT     Estren derivative
INTERACTION  
DBLINKS     CAS: 1235-15-0
            PubChem: 47206923
            LigandBox: D05204
            NIKKAJI: J10.623B
ATOM        23
            1   C1x C    22.8771  -19.5079
            2   C5x C    22.8771  -20.9062
            3   C2x C    24.0880  -21.6053
            4   C2y C    25.2990  -20.9062
            5   C1y C    25.2990  -19.5079
            6   C1x C    24.0880  -18.8087
            7   C1x C    26.5099  -21.6053
            8   C1x C    27.7208  -20.9062
            9   C1y C    27.7208  -19.5079
            10  C1y C    26.5099  -18.8087
            11  C1y C    28.9318  -18.8087
            12  C1z C    28.9318  -17.4105
            13  C1x C    27.7208  -16.7113
            14  C1x C    26.5099  -17.4105
            15  O5x O    21.6662  -21.6053
            16  C1x C    31.3567  -18.8087
            17  C1x C    31.3567  -17.4105
            18  C1z C    30.1442  -16.7105
            19  C1b C    30.1445  -15.3302
            20  C1b C    28.9318  -16.0105
            21  C1a C    31.3762  -14.6192
            22  C1a C    27.7194  -15.3105
            23  O1a O    31.4965  -16.3482
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   18  19 1 #Down
            23   12  20 1 #Up
            24   19  21 1
            25   20  22 1
            26   18  23 1 #Up
///
ENTRY       D05205                      Drug
NAME        Norelgestromin (USP/INN)
FORMULA     C21H29NO2
EXACT_MASS  327.2198
MOL_WEIGHT  327.4605
REMARK      Product (mixture): D10839<US>
EFFICACY    Contraceptive
COMMENT     Progestin
            Component of Ortho Evra (TN), Xulane (TN)
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 53016-31-2
            PubChem: 47206924
            LigandBox: D05205
            NIKKAJI: J393.542F
ATOM        24
            1   C1x C    38.1698  -26.8652
            2   C2y C    38.1698  -28.2186
            3   C2x C    39.3417  -28.8953
            4   C2y C    40.5138  -28.2186
            5   C1y C    40.5138  -26.8652
            6   C1x C    39.3417  -26.1886
            7   C1x C    41.6858  -28.8953
            8   C1x C    42.8577  -28.2186
            9   C1y C    42.8577  -26.8652
            10  C1y C    41.6858  -26.1886
            11  C1y C    44.0298  -26.1886
            12  C1z C    44.0298  -24.8353
            13  C1x C    42.8577  -24.1587
            14  C1x C    41.6858  -24.8353
            15  C1x C    46.3738  -26.1886
            16  C1x C    46.3738  -24.8353
            17  C1z C    45.2018  -24.1587
            18  N2b N    36.9978  -28.8953
            19  C1b C    44.0298  -23.4819
            20  O1a O    45.2018  -22.5295
            21  C3b C    46.3960  -23.4691
            22  C3a C    47.5904  -22.7796
            23  C1a C    42.8300  -22.7892
            24  O1b O    35.7818  -28.1935
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
            26   19  23 1
            27   18  24 1
///
ENTRY       D05206                      Drug
NAME        Norepinephrine bitartrate (USP);
            Levophed (TN)
FORMULA     C8H11NO3. C4H6O6. H2O
EXACT_MASS  337.1009
MOL_WEIGHT  337.28
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      ATC code: C01CA03
            Chemical structure group: DG00212
            Product (DG00212): D00076<JP> D05206<US>
EFFICACY    Antihypotensive, Vasoconstrictor, Adrenergic receptor agonist
  DISEASE   Myocardial infarction [DS:H01730]
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 69815-49-2
            PubChem: 47206925
            LigandBox: D05206
ATOM        23
            1   C8y C    35.0700  -25.6900
            2   C8x C    35.0700  -27.0900
            3   C8x C    33.8100  -24.9900
            4   C1c C    36.2600  -24.9900
            5   C8x C    33.8100  -27.7900
            6   C8y C    32.6200  -25.6900
            7   C1b C    37.4500  -25.6900
            8   O1a O    36.2600  -23.5900
            9   C8y C    32.6200  -27.0900
            10  N1a N    38.6400  -24.9900
            11  O1a O    31.4300  -27.7900
            12  O1a O    31.4300  -24.9900
            13  O6a O    41.7200  -26.1100
            14  C6a C    42.9800  -25.4100
            15  C1c C    44.1700  -26.1100
            16  C1c C    45.3600  -25.4100
            17  C6a C    46.6200  -26.1100
            18  O6a O    47.8100  -25.4100
            19  O6a O    42.9800  -24.0100
            20  O1a O    44.1700  -27.5100
            21  O1a O    45.3600  -24.0100
            22  O6a O    46.6200  -27.5100
            23  O0  O    51.8700  -26.3200
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    6  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  19 2
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   17  22 2
///
ENTRY       D05207                      Drug
NAME        Norethynodrel (USAN);
            Noretynodrel (INN)
FORMULA     C20H26O2
EXACT_MASS  298.1933
MOL_WEIGHT  298.4192
REMARK      Same as: C14249
EFFICACY    Menstruation disorder agent
COMMENT     Progestin
            Component of Enovid (TN)
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 68-23-5
            PubChem: 47206926
            ChEBI: 34895
            LigandBox: D05207
            NIKKAJI: J4.857G
ATOM        22
            1   C1y C    26.7557  -17.3573
            2   C1z C    26.7557  -16.0735
            3   C1y C    25.6440  -17.9992
            4   C1x C    25.6440  -15.4315
            5   C1a C    26.7557  -14.3958
            6   C1y C    24.5321  -17.3573
            7   C1x C    25.5946  -19.3363
            8   C1x C    24.5321  -16.0735
            9   C2y C    23.3638  -18.0080
            10  C1x C    24.5116  -20.0138
            11  C2y C    23.3535  -19.3453
            12  C1x C    22.1740  -17.2838
            13  C1x C    22.1526  -20.0510
            14  C1x C    20.9570  -17.9616
            15  C5x C    20.9462  -19.3545
            16  O5x O    19.8320  -19.9922
            17  C1x C    29.0297  -17.3573
            18  C1x C    29.0297  -16.0735
            19  C1z C    27.8928  -15.4171
            20  O1a O    27.8981  -13.9549
            21  C3b C    29.2362  -14.9339
            22  C3a C    30.4127  -14.3803
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6   8 1
            10    7  10 1
            11    9  11 2
            12    9  12 1
            13   10  11 1
            14   11  13 1
            15   12  14 1
            16   13  15 1
            17   14  15 1
            18   15  16 2
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    2  19 1
            23   19  20 1 #Up
            24   19  21 1 #Down
            25   21  22 3
///
ENTRY       D05208                      Drug
NAME        Norflurane (USAN/INN)
FORMULA     C2H2F4
EXACT_MASS  102.0093
MOL_WEIGHT  102.0309
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 811-97-2
            PubChem: 47206927
            LigandBox: D05208
            NIKKAJI: J7.107B
ATOM        6
            1   X   F    11.4800  -12.2500
            2   C1d C    12.8800  -12.2500
            3   C1b C    14.2800  -12.2500
            4   X   F    12.8800  -10.8500
            5   X   F    12.8800  -13.6500
            6   X   F    14.9800  -13.4624
BOND        5
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       D05209                      Drug
NAME        Norgestimate (USP/INN)
FORMULA     C23H31NO3
EXACT_MASS  369.2304
MOL_WEIGHT  369.4971
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Product (mixture): D10590<US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
            Component of Prefest (TN)
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 35189-28-7
            PubChem: 47206928
            ChEBI: 50815
            LigandBox: D05209
            NIKKAJI: J76.211C
ATOM        27
            1   C1y C    27.4218  -18.5468
            2   C1z C    27.4278  -17.1810
            3   C1y C    26.2398  -19.2328
            4   C1x C    29.7858  -18.5529
            5   C1z C    28.6098  -16.4950
            6   C1x C    26.2335  -16.5012
            7   C1b C    27.3788  -15.6682
            8   C1y C    25.0638  -18.5591
            9   C1x C    26.2523  -20.5924
            10  C1x C    29.7920  -17.1872
            11  C3b C    29.7552  -15.8214
            12  O7a O    28.6038  -14.8185
            13  C1x C    25.0512  -17.1932
            14  C1y C    23.8941  -19.2390
            15  C1x C    25.0761  -21.2661
            16  C3a C    30.9005  -15.1416
            17  C2y C    23.8941  -20.5862
            18  C1x C    22.7304  -18.5774
            19  C2x C    22.7304  -21.2661
            20  C1x C    21.5729  -19.2390
            21  C2y C    21.5729  -20.5862
            22  N2b N    20.4153  -21.2478
            23  O1b O    19.2429  -20.5641
            24  C1a C    26.1334  -15.0022
            25  C7a C    28.6038  -13.4176
            26  C1a C    29.7850  -12.7359
            27  O6a O    27.3856  -12.7138
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 3
            16   14  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22    5  10 1
            23    8  13 1
            24   15  17 1
            25   20  21 1
            26   22  23 1
            27    7  24 1
            28   12  25 1
            29   25  26 1
            30   25  27 2
///
ENTRY       D05210                      Drug
NAME        Norgestomet (USAN/INN)
FORMULA     C23H32O4
EXACT_MASS  372.2301
MOL_WEIGHT  372.4978
EFFICACY    Estrus suppressant (veterinary)
COMMENT     Progestin
DBLINKS     CAS: 25092-41-5
            PubChem: 47206929
            LigandBox: D05210
            NIKKAJI: J16.815G
ATOM        27
            1   C1x C    27.1764  -18.5747
            2   C5x C    27.1764  -19.9661
            3   C2x C    28.3814  -20.6619
            4   C2y C    29.5865  -19.9661
            5   C1y C    29.5865  -18.5747
            6   C1x C    28.3814  -17.8790
            7   C1x C    30.7915  -20.6619
            8   C1x C    31.9964  -19.9661
            9   C1y C    31.9964  -18.5747
            10  C1y C    30.7915  -17.8790
            11  C1y C    33.2015  -17.8790
            12  C1z C    33.2015  -16.4876
            13  C1x C    31.9964  -15.7919
            14  C1y C    30.7915  -16.4876
            15  O5x O    25.9715  -20.6619
            16  C1a C    33.2015  -15.0961
            17  C1a C    29.5885  -15.7931
            18  C1x C    35.6264  -17.8790
            19  C1x C    35.6264  -16.4876
            20  C1z C    34.4139  -15.7876
            21  C5a C    34.4549  -14.4575
            22  C1a C    35.6738  -13.7534
            23  O5a O    33.2748  -13.7763
            24  O7a O    35.9226  -15.2060
            25  C7a C    37.1643  -15.9055
            26  C1a C    38.3844  -15.1915
            27  O6a O    37.1718  -17.3165
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   14  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   21  22 1
            25   21  23 2
            26   20  21 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   20  24 1 #Down
///
ENTRY       D05211                      Drug
NAME        Nufenoxole (USAN/INN)
FORMULA     C25H29N3O
EXACT_MASS  387.2311
MOL_WEIGHT  387.5173
EFFICACY    Antiperistaltic
DBLINKS     CAS: 57726-65-5
            PubChem: 47206930
            LigandBox: D05211
            NIKKAJI: J12.620I
ATOM        29
            1   C8x C     4.6900  -14.1400
            2   C8x C     4.6900  -15.5400
            3   C8x C     5.8800  -16.2400
            4   C8x C     7.1400  -15.5400
            5   C8y C     7.1400  -14.1400
            6   C8x C     5.8800  -13.4400
            7   C8x C     9.5200  -15.5400
            8   C8y C     9.5200  -14.1400
            9   C1d C     8.3300  -13.4400
            10  C8x C    10.7800  -16.2400
            11  C8x C    11.9700  -15.5400
            12  C8x C    11.9700  -14.1400
            13  C8x C    10.7800  -13.4400
            14  C8y C     8.3300  -12.0400
            15  C1b C     5.8800  -12.0400
            16  C1b C     5.8800  -10.6400
            17  N1y N     4.6900   -9.9400
            18  O2x O     9.4500  -11.2000
            19  C8y C     9.0300   -9.8700
            20  N5x N     7.6300   -9.8700
            21  N5x N     7.2100  -11.2000
            22  C1a C     9.7300   -8.6800
            23  C1x C     4.3400  -11.4100
            24  C1y C     3.0100  -10.2200
            25  C1y C     3.7100   -8.8900
            26  C1x C     1.7500  -10.8500
            27  C1x C     2.1000   -9.5900
            28  C1x C     3.7100   -7.6300
            29  C1x C     3.0100   -8.6800
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   14  21 2
            24   19  22 1
            25   17  23 1
            26   23  24 1
            27   17  25 1
            28   24  26 1
            29   26  27 1
            30   25  27 1
            31   25  28 1
            32   24  29 1
            33   28  29 1
///
ENTRY       D05212                      Drug
NAME        Nylestriol (USAN);
            Nilestriol (INN)
FORMULA     C25H32O3
EXACT_MASS  380.2351
MOL_WEIGHT  380.5198
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
EFFICACY    Replenisher (estrogen)
COMMENT     Estrogen
INTERACTION  
DBLINKS     CAS: 39791-20-3
            PubChem: 47206931
            LigandBox: D05212
            NIKKAJI: J16.450J
ATOM        28
            1   C8y C    31.6581  -18.0945
            2   C8y C    31.6522  -19.4765
            3   C8x C    30.4708  -17.3975
            4   C8x C    30.4708  -20.1676
            5   C8x C    29.2599  -18.0945
            6   C8y C    29.2599  -19.4765
            7   O2a O    28.0551  -20.1618
            8   C1y C    26.8418  -19.4510
            9   C1x C    26.8418  -18.0510
            10  C1x C    25.5103  -17.6183
            11  C1x C    24.6874  -18.7510
            12  C1x C    25.5103  -19.8836
            13  C1x C    32.8616  -20.1817
            14  C1x C    34.0770  -19.4868
            15  C1y C    34.0829  -18.1049
            16  C1y C    32.8735  -17.3997
            17  C1y C    35.2983  -17.4100
            18  C1z C    35.3043  -16.0101
            19  C1x C    34.0949  -15.3049
            20  C1x C    32.8795  -15.9997
            21  C1x C    37.7232  -17.4204
            22  C1y C    37.7292  -16.0204
            23  C1z C    36.5197  -15.3152
            24  C1a C    35.3043  -14.6101
            25  O1a O    36.5197  -13.6352
            26  C3b C    37.7322  -14.6152
            27  O1a O    38.9411  -15.3276
            28  C3a C    38.9446  -13.9152
BOND        32
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     5   6 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    1  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   17  21 1
            25   21  22 1
            26   22  23 1
            27   18  23 1
            28   18  24 1 #Up
            29   23  25 1 #Up
            30   23  26 1 #Down
            31   22  27 1 #Down
            32   26  28 3
///
ENTRY       D05213                      Drug
NAME        Nifluridide (USAN)
FORMULA     C10H6F7N3O3
EXACT_MASS  349.0297
MOL_WEIGHT  349.1618
EFFICACY    Ectoparasiticide
DBLINKS     CAS: 61444-62-0
            PubChem: 47206932
            LigandBox: D05213
            NIKKAJI: J18.362H
ATOM        23
            1   C5a C    26.2784  -17.9340
            2   N1b N    25.0852  -18.6176
            3   C8y C    23.8922  -17.9269
            4   C8x C    22.6973  -18.6148
            5   C8y C    21.5042  -17.9240
            6   C8x C    21.5059  -16.5453
            7   C8y C    22.7007  -15.8574
            8   C8y C    23.8938  -16.5482
            9   N1a N    25.0912  -15.8590
            10  N2b N    22.7027  -14.4941 #+
            11  O3a O    23.9220  -13.3092
            12  O3a O    21.5318  -13.3326 #-
            13  C1d C    20.2904  -18.6227
            14  X   F    19.0953  -19.3126
            15  X   F    19.6134  -17.4475
            16  X   F    20.9910  -19.8387
            17  O5a O    26.2812  -16.5203
            18  C1d C    27.4617  -18.6213
            19  C1c C    28.6601  -17.9335
            20  X   F    29.8423  -18.6202
            21  X   F    28.6641  -16.5204
            22  X   F    26.4717  -19.6113
            23  X   F    28.4516  -19.6113
BOND        23
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   3 1
            7     8   9 1
            8     1   2 1
            9     2   3 1
            10    7  10 1
            11   10  11 2
            12   10  12 1
            13    5  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17    1  17 2
            18    1  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   18  22 1
            23   18  23 1
///
ENTRY       D05214                      Drug
NAME        Colloidial oatmeal (USP);
            Oatmeal, colloidal
EFFICACY    Antipruritic (topical)
DBLINKS     PubChem: 47206933
///
ENTRY       D05215                      Drug
NAME        Obidoxime chloride (USAN)
FORMULA     C14H16N4O3. 2Cl
EXACT_MASS  358.0599
MOL_WEIGHT  359.2078
REMARK      ATC code: V03AB13
EFFICACY    Antidote (organicphosphorus compound), Acetylcholinesterase (AChE) reactivator
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 114-90-9
            PubChem: 47206934
            LigandBox: D05215
            NIKKAJI: J346.504G
ATOM        23
            1   C8x C    11.4800  -16.2400
            2   C8y C    11.4800  -17.6400
            3   C8x C    12.6924  -18.3400
            4   C8x C    13.9049  -17.6400
            5   N5y N    13.9049  -16.2400 #+
            6   C8x C    12.6924  -15.5400
            7   C1b C    15.1360  -15.5290
            8   O2a O    16.3412  -16.2247
            9   C1b C    17.5235  -15.5419
            10  N5y N    18.7175  -16.2312 #+
            11  C8x C    18.7176  -17.6397
            12  C8x C    19.9301  -18.3396
            13  C8y C    21.1425  -17.6395
            14  C8x C    21.1423  -16.2309
            15  C8x C    19.9298  -15.5311
            16  C2b C    10.2676  -18.3400
            17  N2b N     9.0721  -17.6496
            18  O1b O     7.8847  -18.3351
            19  C2b C    22.3534  -18.3384
            20  N2b N    23.5474  -17.6487
            21  O1b O    24.7356  -18.3345
            22  X   Cl   13.7900  -14.0700 #-
            23  X   Cl   18.3400  -14.0000 #-
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    2  16 1
            18   16  17 2
            19   17  18 1
            20   13  19 1
            21   19  20 2
            22   20  21 1
///
ENTRY       D05216                      Drug
NAME        Oblimersen sodium (USAN);
            Genasense (TN)
FORMULA     C172H204N62O91P17S17. 17Na
EXACT_MASS  6054.2294
MOL_WEIGHT  6058.306
REMARK      ATC code: L01XX36
            Chemical structure group: DG00728
EFFICACY    Antineoplastic, Translation inhibitor, Bcl-2 inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of cancer and rheumatological diseases
TARGET      BCL2 [HSA:596] [KO:K02161] (mRNA)
INTERACTION  
DBLINKS     CAS: 190977-41-4
            PubChem: 47206935
///
ENTRY       D05217                      Drug
NAME        Ocfentanil hydrochloride (USAN)
FORMULA     C22H27FN2O2. HCl
EXACT_MASS  406.1823
MOL_WEIGHT  406.9213
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 112964-97-3
            PubChem: 47206936
            LigandBox: D05217
ATOM        28
            1   X   Cl   29.6489  -25.7248
            2   C8x C    17.0995  -27.0568
            3   C8x C    17.0995  -28.4590
            4   C8x C    18.3137  -29.1601
            5   C8x C    19.5281  -28.4590
            6   C8y C    19.5281  -27.0568
            7   C8y C    18.3137  -26.3558
            8   N1c N    20.7611  -26.3447
            9   C1y C    21.9682  -27.0415
            10  C1x C    21.9686  -28.4586
            11  C1x C    23.1831  -29.1594
            12  N1y N    24.3973  -28.4579
            13  C1x C    24.3968  -27.0407
            14  C1x C    23.1823  -26.3400
            15  C5a C    20.7608  -24.9537
            16  O5a O    19.5346  -24.2459
            17  C1b C    21.9632  -24.2591
            18  O2a O    23.1550  -24.9471
            19  C1a C    24.3467  -24.2587
            20  X   F    18.3137  -24.9538
            21  C1b C    25.6073  -29.1561
            22  C1b C    26.8011  -28.4663
            23  C8y C    27.9924  -29.1537
            24  C8x C    27.9930  -30.5620
            25  C8x C    29.2076  -31.2627
            26  C8x C    30.4216  -30.5611
            27  C8x C    30.4211  -29.1527
            28  C8x C    29.2065  -28.4521
BOND        29
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15    8  15 1
            16   15  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20    7  20 1
            21   12  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
///
ENTRY       D05218                      Drug
NAME        Ocrelizumab (USAN);
            Ocrelizumab (genetical recombination) (JAN);
            Ocrevus (TN)
FORMULA     C6494H9978N1718O2014S46
EXACT_MASS  145725.8326
MOL_WEIGHT  145816.0033
REMARK      ATC code: L04AA36
            Product: D05218<US>
EFFICACY    Antirheumatic, Anti-CD20 antibody
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis
TARGET      CD20 [HSA:931] [KO:K06466]
INTERACTION  
DBLINKS     CAS: 637334-45-3
            PubChem: 47206937
///
ENTRY       D05219                      Drug
NAME        Ocrylate (USAN/INN)
FORMULA     C12H19NO2
EXACT_MASS  209.1416
MOL_WEIGHT  209.2848
EFFICACY    Surgical aid (tissue adhesive)
DBLINKS     CAS: 6701-17-3
            PubChem: 47206938
            LigandBox: D05219
            NIKKAJI: J8.430A
ATOM        15
            1   C2a C    14.2800  -14.3500
            2   C2c C    15.4924  -13.6500
            3   C7a C    16.7049  -14.3500
            4   C3b C    15.4924  -12.2502
            5   N3a N    15.4924  -10.8502
            6   O7a O    17.9360  -13.6390
            7   O6a O    16.7050  -15.7498
            8   C1b C    19.1412  -14.3347
            9   C1b C    20.3235  -13.6519
            10  C1b C    21.5175  -14.3412
            11  C1b C    22.7054  -13.6552
            12  C1b C    23.8965  -14.3429
            13  C1b C    25.0859  -13.6561
            14  C1b C    26.2762  -14.3434
            15  C1a C    27.4661  -13.6563
BOND        14
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     4   5 3
            5     3   6 1
            6     3   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       D05220                      Drug
NAME        Octanoic acid (USAN/INN);
            Caprylic acid (NF)
FORMULA     C8H16O2
EXACT_MASS  144.115
MOL_WEIGHT  144.2114
REMARK      Same as: C06423
EFFICACY    Antifungal
DBLINKS     CAS: 124-07-2
            PubChem: 47206939
            ChEBI: 28837
            PDB-CCD: OCA
            LigandBox: D05220
            NIKKAJI: J2.013C
ATOM        10
            1   C1b C    23.8599  -17.3604
            2   C1b C    25.0768  -18.0592
            3   C1b C    22.6486  -18.0592
            4   C1b C    26.2881  -17.3604
            5   C6a C    21.4316  -17.3604
            6   C1b C    27.4992  -18.0592
            7   O6a O    20.2205  -18.0592
            8   O6a O    21.4316  -15.9570
            9   C1b C    28.7162  -17.3604
            10  C1a C    29.9216  -18.0592
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
///
ENTRY       D05221                      Drug
NAME        Octazamide (USAN/INN)
FORMULA     C13H15NO2
EXACT_MASS  217.1103
MOL_WEIGHT  217.2637
EFFICACY    Analgesic
DBLINKS     CAS: 56391-55-0
            PubChem: 47206940
            LigandBox: D05221
            NIKKAJI: J12.614D
ATOM        16
            1   C8x C    27.7973  -16.8667
            2   C8x C    27.7973  -18.2608
            3   C8x C    29.0046  -18.9579
            4   C8x C    30.2120  -18.2608
            5   C8y C    30.2120  -16.8667
            6   C8x C    29.0046  -16.1697
            7   C5a C    31.4379  -16.1587
            8   N1y N    32.6381  -16.8515
            9   C1x C    32.5969  -18.2591
            10  C1y C    33.9197  -18.7345
            11  C1y C    34.7807  -17.6235
            12  C1x C    33.9901  -16.4613
            13  C1x C    34.7103  -19.8968
            14  O2x O    36.1300  -19.5040
            15  C1x C    36.1035  -18.0991
            16  O5a O    31.4376  -14.7756
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18    7  16 2
///
ENTRY       D05222                      Drug
NAME        Octenidine hydrochloride (USAN)
FORMULA     C36H62N4. 2HCl
EXACT_MASS  622.4508
MOL_WEIGHT  623.8262
REMARK      ATC code: R02AA21
            Chemical structure group: DG01888
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 70775-75-6
            PubChem: 47206941
            LigandBox: D05222
            NIKKAJI: J290.709G
ATOM        42
            1   X   Cl   28.8677  -10.7106
            2   C1a C     5.3900   -7.2100
            3   C1b C     6.6024   -7.9100
            4   C1b C     7.7979   -7.2196
            5   C1b C     8.9853   -7.9051
            6   C1b C    10.1765   -7.2171
            7   C1b C    11.3660   -7.9038
            8   C1b C    12.5561   -7.2165
            9   C1b C    13.7462   -7.9035
            10  N2b N    14.9360   -7.2163
            11  C8y C    16.1262   -7.9034
            12  C8x C    16.1264   -9.3098
            13  C8x C    17.3389  -10.0096
            14  N4y N    18.5513   -9.3095
            15  C8x C    18.5511   -7.9031
            16  C8x C    17.3386   -7.2032
            17  C1b C    19.7631  -10.0089
            18  C1b C    20.9575   -9.3189
            19  C1b C    22.1456  -10.0046
            20  C1b C    23.3363   -9.3167
            21  C1b C    24.5262  -10.0035
            22  C1b C    24.4869  -11.4099
            23  C1b C    23.2655  -12.0704
            24  C1b C    22.0409  -11.3174
            25  C1b C    20.8073  -11.9848
            26  C1b C    19.5955  -11.2398
            27  N4y N    18.3552  -11.9107
            28  C8x C    17.1469  -11.1676
            29  C8x C    15.9155  -11.8336
            30  C8y C    15.8766  -13.2331
            31  C8x C    17.0849  -13.9762
            32  C8x C    18.3163  -13.3101
            33  N2b N    14.6569  -13.8929
            34  C1b C    13.4300  -13.1389
            35  C1b C    12.1979  -13.8058
            36  C1b C    10.9851  -13.0605
            37  C1b C     9.7455  -13.7313
            38  C1b C     8.5365  -12.9882
            39  C1b C     7.2948  -13.6599
            40  C1b C     6.0871  -12.9172
            41  C1a C     4.8444  -13.5892
            42  X   Cl   28.8677  -10.7106
BOND        41
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   27  32 1
            33   30  33 2
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
BRACKET     1    27.1600  -11.4100   27.1600   -9.8000
            1    29.6800   -9.8000   29.6800  -11.4100
            1  2
  ORIGINAL  1    1
  REPEAT    1   42
///
ENTRY       D05223                      Drug
NAME        Octenidine saccharin (USAN)
FORMULA     C36H62N4. (C7H5NO3S)2
EXACT_MASS  916.4955
MOL_WEIGHT  917.2733
REMARK      ATC code: R02AA21
            Chemical structure group: DG01888
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 86767-75-1
            PubChem: 47206942
            LigandBox: D05223
ATOM        64
            1   C8y C    28.2849  -15.4556
            2   C8y C    28.2787  -16.8581
            3   S2x S    29.6109  -17.2952
            4   N1x N    30.4359  -16.1629
            5   C5x C    29.6210  -15.0233
            6   C8x C    25.8491  -16.8626
            7   C8x C    27.0672  -17.5637
            8   C8x C    27.0706  -14.7509
            9   C8x C    25.8508  -15.4563
            10  O5x O    29.9777  -13.6547
            11  O3c O    28.7129  -18.3849
            12  O3c O    30.9436  -17.7522
            13  C1a C     4.9432  -12.6857
            14  C1b C     6.1380  -13.3885
            15  C1b C     7.4030  -12.6857
            16  C1b C     8.5978  -13.3885
            17  C1b C     9.7925  -12.6857
            18  C1b C    10.9873  -13.3885
            19  C1b C    12.1821  -12.6857
            20  C1b C    13.3768  -13.3885
            21  N2b N    14.5716  -12.6857
            22  C8y C    15.7664  -13.3885
            23  C8x C    15.7664  -14.7941
            24  C8x C    16.9611  -15.4969
            25  N4y N    18.1559  -14.7941
            26  C8x C    18.1559  -13.3885
            27  C8x C    16.9611  -12.6857
            28  C1b C    19.4210  -15.4969
            29  C1b C    20.6157  -14.7941
            30  C1b C    21.8105  -15.4969
            31  C1b C    23.0053  -14.7941
            32  C1b C    24.2000  -15.4969
            33  C1b C    24.2000  -16.9025
            34  C1b C    22.9350  -17.6053
            35  C1b C    21.6699  -16.8323
            36  C1b C    20.4752  -17.4648
            37  C1b C    19.2101  -16.7620
            38  N4y N    18.0746  -17.4848
            39  C8x C    16.7758  -16.8021
            40  C8x C    15.5702  -17.5249
            41  C8y C    15.5231  -18.9303
            42  C8x C    16.8223  -19.6129
            43  C8x C    18.0278  -18.8902
            44  N2b N    14.3281  -19.6257
            45  C1b C    13.1407  -18.9455
            46  C1b C    11.9469  -19.6404
            47  C1b C    10.7469  -18.9530
            48  C1b C     9.5595  -19.6441
            49  C1b C     8.3563  -18.9548
            50  C1b C     7.1705  -19.6449
            51  C1b C     5.9666  -18.9551
            52  C1a C     4.7809  -19.6450
            53  C8y C    28.2849  -15.4556
            54  C8y C    28.2787  -16.8581
            55  S2x S    29.6109  -17.2952
            56  N1x N    30.4359  -16.1629
            57  C5x C    29.6210  -15.0233
            58  O5x O    29.9777  -13.6547
            59  O3c O    28.7129  -18.3849
            60  O3c O    30.9436  -17.7522
            61  C8x C    27.0672  -17.5637
            62  C8x C    25.8491  -16.8626
            63  C8x C    25.8508  -15.4563
            64  C8x C    27.0706  -14.7509
BOND        67
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  18 1
            6    18  19 1
            7    19  20 1
            8    20  21 1
            9    21  22 2
            10   22  23 1
            11   23  24 2
            12   24  25 1
            13   25  26 1
            14   26  27 2
            15   22  27 1
            16   25  28 1
            17   28  29 1
            18   29  30 1
            19   30  31 1
            20   31  32 1
            21   32  33 1
            22   33  34 1
            23   34  35 1
            24   35  36 1
            25   36  37 1
            26   37  38 1
            27   38  39 1
            28   39  40 2
            29   40  41 1
            30   41  42 1
            31   42  43 2
            32   38  43 1
            33   41  44 2
            34   44  45 1
            35   45  46 1
            36   46  47 1
            37   47  48 1
            38   48  49 1
            39   49  50 1
            40   50  51 1
            41   51  52 1
            42    1   2 2
            43    2   3 1
            44    3   4 1
            45    6   7 2
            46    7   2 1
            47    1   8 1
            48    8   9 2
            49    9   6 1
            50    4   5 1
            51    5  10 2
            52    5   1 1
            53    3  11 2
            54    3  12 2
            55   53  54 2
            56   54  55 1
            57   55  56 1
            58   62  61 2
            59   61  54 1
            60   53  64 1
            61   64  63 2
            62   63  62 1
            63   56  57 1
            64   57  58 2
            65   57  53 1
            66   55  59 2
            67   55  60 2
BRACKET     1    25.4800  -18.8300   25.4800  -13.0900
            1    31.7800  -13.0900   31.7800  -18.8300
            1  2
  ORIGINAL  1    1   2   3   4   5  10  11  12   7   6   9   8
  REPEAT    1   53  54  55  56  57  58  59  60  61  62  63  64
///
ENTRY       D05224                      Drug
NAME        Octicizer (USAN)
FORMULA     C20H27O4P
EXACT_MASS  362.1647
MOL_WEIGHT  362.3997
EFFICACY    Pharmaceutic aid (plasticizer)
DBLINKS     CAS: 1241-94-7
            PubChem: 47206943
            LigandBox: D05224
            NIKKAJI: J7.469A
ATOM        25
            1   C8x C    26.3869  -16.9859
            2   C8x C    26.4160  -15.6543
            3   C8x C    27.5367  -17.7190
            4   C8x C    27.5718  -14.9152
            5   C8x C    28.7859  -16.9859
            6   C8y C    28.8036  -15.6251
            7   O2b O    30.0232  -14.9308
            8   P1b P    31.2342  -15.6397
            9   O2b O    32.4393  -16.3391
            10  O2b O    30.5185  -16.8492
            11  O3b O    31.9218  -14.4182
            12  C1b C    31.2691  -18.0527
            13  C8y C    33.6432  -15.6472
            14  C8x C    34.8887  -16.3691
            15  C8x C    36.1023  -15.6712
            16  C8x C    36.1047  -14.2712
            17  C8x C    34.8592  -13.5493
            18  C8x C    33.6455  -14.2472
            19  C1c C    30.5823  -19.2679
            20  C1b C    29.1903  -19.2806
            21  C1b C    31.2875  -20.4639
            22  C1b C    32.6900  -20.4510
            23  C1a C    28.5143  -20.4761
            24  C1b C    33.3963  -21.6488
            25  C1a C    34.7900  -21.6358
BOND        26
            1     1   3 2
            2     2   4 2
            3     3   5 1
            4     4   6 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    1   2 1
            11    8  11 2
            12   10  12 1
            13    9  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 1
            25   22  24 1
            26   24  25 1
///
ENTRY       D05225                      Drug
NAME        Octinoxate (USP/INN);
            Octyl methoxycinnamate;
            Parsol (TN)
FORMULA     C18H26O3
EXACT_MASS  290.1882
MOL_WEIGHT  290.3972
REMARK      ATC code: D02BA02
EFFICACY    Ultraviolet screen (UVB absorber)
COMMENT     cinnamic acid derivative
            Component of Shade uvaguard (TN)
DBLINKS     CAS: 5466-77-3
            PubChem: 47206944
            LigandBox: D05225
            NIKKAJI: J210.537C
ATOM        21
            1   C8x C    12.3200  -17.5700
            2   C8y C    12.3200  -18.9700
            3   C8x C    13.5324  -19.6700
            4   C8x C    14.7449  -18.9700
            5   C8y C    14.7449  -17.5700
            6   C8x C    13.5324  -16.8700
            7   O2a O    11.1076  -19.6700
            8   C1a C     9.9121  -18.9796
            9   C2b C    15.9760  -16.8590
            10  C2b C    17.1812  -17.5547
            11  C7a C    18.3635  -16.8719
            12  O7a O    19.5575  -17.5612
            13  O6a O    18.3635  -15.4702
            14  C1b C    20.7454  -16.8752
            15  C1c C    21.9365  -17.5629
            16  C1b C    23.1259  -16.8761
            17  C1b C    21.9367  -18.9697
            18  C1a C    23.1291  -19.6583
            19  C1b C    24.3162  -17.5634
            20  C1b C    25.5061  -16.8763
            21  C1a C    26.6962  -17.5635
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   17  18 1
            19   16  19 1
            20   19  20 1
            21   20  21 1
///
ENTRY       D05226                      Drug
NAME        Octisalate (USP/INN);
            Octyl salicylate;
            Uvinul (TN)
FORMULA     C15H22O3
EXACT_MASS  250.1569
MOL_WEIGHT  250.3334
EFFICACY    Ultraviolet screen (absorber)
DBLINKS     CAS: 118-60-5
            PubChem: 47206945
            LigandBox: D05226
            NIKKAJI: J82.395C
ATOM        18
            1   C8x C    23.2343  -18.7724
            2   C8x C    24.4456  -19.4719
            3   C8x C    25.6514  -18.7754
            4   C8y C    25.6530  -17.3797
            5   C8y C    24.4490  -16.6803
            6   C8x C    23.2361  -17.3768
            7   C7a C    24.4508  -15.2818
            8   O7a O    25.6590  -14.5766
            9   O6a O    23.2369  -14.5737
            10  O1a O    26.8785  -16.6752
            11  C1b C    26.8834  -15.2760
            12  C1c C    28.0970  -14.5680
            13  C1b C    29.2888  -15.2489
            14  C1b C    28.0908  -13.1602
            15  C1b C    30.4717  -14.5587
            16  C1b C    31.6714  -15.2443
            17  C1a C    32.8504  -14.5565
            18  C1a C    29.2846  -12.4638
BOND        18
            1     5   6 2
            2     6   1 1
            3     5   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     4   5 1
            10    4  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   14  18 1
///
ENTRY       D05227                      Drug
NAME        Octocrylene (USP);
            Octocrilene (INN)
FORMULA     C24H27NO2
EXACT_MASS  361.2042
MOL_WEIGHT  361.4767
EFFICACY    Ultraviolet screen
COMMENT     Component of Anthelios SX (TN)
DBLINKS     CAS: 6197-30-4
            PubChem: 47206946
            LigandBox: D05227
            NIKKAJI: J8.358E
ATOM        27
            1   C8x C    15.3300  -21.2100
            2   C8x C    15.3300  -22.6100
            3   C8x C    16.5424  -23.3100
            4   C8x C    17.7549  -22.6100
            5   C8y C    17.7549  -21.2100
            6   C8x C    16.5424  -20.5100
            7   C8x C    20.1797  -22.6100
            8   C8y C    20.1797  -21.2100
            9   C2c C    18.9673  -20.5100
            10  C8x C    21.3922  -23.3100
            11  C8x C    22.6046  -22.6100
            12  C8x C    22.6046  -21.2100
            13  C8x C    21.3922  -20.5100
            14  C2c C    18.9673  -19.1100
            15  C7a C    20.1818  -18.4088
            16  C3b C    17.7569  -18.4112
            17  N3a N    16.5445  -17.7112
            18  O7a O    21.3783  -19.0998
            19  O6a O    20.1818  -17.0102
            20  C1b C    22.5651  -18.4146
            21  C1c C    23.7566  -19.1028
            22  C1b C    24.9460  -18.4161
            23  C1b C    23.7566  -20.5097
            24  C1a C    24.9490  -21.1984
            25  C1b C    26.1362  -19.1035
            26  C1b C    27.3262  -18.4165
            27  C1a C    28.5160  -19.1037
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18   16  17 3
            19   15  18 1
            20   15  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   23  24 1
            26   22  25 1
            27   25  26 1
            28   26  27 1
///
ENTRY       D05228                      Drug
NAME        Octodrine (USAN/INN)
FORMULA     C8H19N
EXACT_MASS  129.1518
MOL_WEIGHT  129.2432
EFFICACY    Anesthetic (local), Vasoconstrictor, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
DBLINKS     CAS: 543-82-8
            PubChem: 47206947
            LigandBox: D05228
            NIKKAJI: J6.405J
ATOM        9
            1   C1a C    23.1700  -16.1000
            2   C1c C    21.9800  -15.4000
            3   C1b C    20.7200  -16.1000
            4   C1b C    19.5300  -15.4000
            5   C1b C    18.3400  -16.1000
            6   C1c C    17.0800  -15.4000
            7   N1a N    21.9800  -14.0000
            8   C1a C    15.8900  -16.1000
            9   C1a C    17.0800  -14.0000
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 1
///
ENTRY       D05229                      Drug
NAME        Octoxynol 9 (NF);
            Octoxinol (INN);
            Polyoxysthylene mono(octylphenyl) ether;
            Triton X-100 (TN)
FORMULA     C14H22O(C2H4O)n
REMARK      Same as: C11623
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 9002-93-1
            PubChem: 47206948
            ChEBI: 177811 9750
            LigandBox: D05229
            NIKKAJI: J2.523.316F
ATOM        18
            1   O1a O    31.8500  -18.0600
            2   C1b C    30.0300  -18.6900
            3   C1b C    28.8400  -18.0600
            4   O2a O    27.5100  -18.6900
            5   C8y C    25.7600  -18.0600
            6   C8x C    25.7600  -16.6600
            7   C8x C    24.5700  -16.0300
            8   C8y C    23.3800  -16.6600
            9   C8x C    23.3800  -18.0600
            10  C8x C    24.5700  -18.6900
            11  C1d C    22.2600  -16.0300
            12  C1a C    21.4900  -14.9100
            13  C1b C    21.0700  -16.6600
            14  C1d C    19.8800  -16.0300
            15  C1a C    22.8900  -14.8400
            16  C1a C    19.8800  -14.3500
            17  C1a C    18.7600  -16.6600
            18  C1a C    18.7600  -15.3300
BOND        18
            1     8   9 1
            2     9  10 2
            3    10   5 1
            4     2   3 1
            5     8  11 1
            6     1   2 1
            7    11  12 1
            8     3   4 1
            9    11  13 1
            10   13  14 1
            11    4   5 1
            12   11  15 1
            13    5   6 2
            14   14  16 1
            15    6   7 1
            16   14  17 1
            17    7   8 2
            18   14  18 1
BRACKET     1    26.7400  -19.3200   26.7400  -17.4300
            1    30.3100  -17.4300   30.3100  -19.3200
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D05230                      Drug
NAME        Octreotide pamoate (USAN)
FORMULA     C49H66N10O10S2. C23H16O6
EXACT_MASS  1406.5352
MOL_WEIGHT  1407.6089
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB02
            Chemical structure group: DG00501
            Product (DG00501): D02250<JP> D06495<US>
EFFICACY    Antineoplastic, Antisecretory (hormone), Somatostatin receptor agonist
TARGET      SSTR2 [HSA:6752] [KO:K04218]
INTERACTION  
DBLINKS     CAS: 135467-16-2
            PubChem: 47206949
            LigandBox: D05230
ATOM        100
            1   C8y C    19.6648  -24.3766
            2   C8x C    18.9584  -25.5842
            3   C8x C    19.6512  -26.7998
            4   C8x C    21.0501  -26.8076
            5   C8x C    21.7564  -25.5998
            6   C8y C    21.0637  -24.3844
            7   N4x N    21.5032  -23.0488
            8   C8x C    20.3688  -22.2238
            9   C8y C    19.2345  -23.0488
            10  N1b N    11.9735  -16.0284
            11  C1y C    13.1883  -16.7277
            12  C1x C    14.4030  -16.0284
            13  S3x S    15.6178  -16.7277
            14  S3x S    16.8327  -16.0284
            15  C1x C    18.0403  -16.7277
            16  C1y C    19.2550  -16.0284
            17  N1x N    20.4699  -16.7277
            18  C5x C    13.1883  -18.1403
            19  O5x O    11.9700  -18.8395
            20  C5x C    21.6887  -16.0299
            21  C1y C    22.9061  -16.7306
            22  O5x O    21.6904  -14.6244
            23  N1x N    22.9044  -18.1432
            24  C1c C    24.1249  -16.0328
            25  O1a O    25.3422  -16.7336
            26  C1a C    24.1266  -14.6273
            27  C5x C    21.6855  -18.8408
            28  C1y C    21.6838  -20.2393
            29  O5x O    20.4682  -18.1403
            30  N1x N    20.4648  -20.9512
            31  C5x C    19.2476  -20.2435
            32  C1y C    18.0286  -20.9483
            33  O5x O    19.2493  -18.8379
            34  N1x N    16.8184  -20.2407
            35  C5x C    15.5995  -20.9454
            36  C1y C    14.3822  -20.2378
            37  C1b C    13.1632  -20.9426
            38  N1x N    14.3839  -18.8322
            39  O5x O    15.5978  -22.3438
            40  C8y C    13.1615  -22.3409
            41  C5a C    19.2550  -14.6300
            42  O5a O    20.4662  -13.9308
            43  N1b N    18.0441  -13.9308
            44  C1c C    18.0441  -12.5324
            45  C1c C    16.8330  -11.8332
            46  C1b C    19.2550  -11.8332
            47  O1a O    20.4558  -12.5254
            48  C1a C    15.6219  -12.5324
            49  O1a O    16.8330  -10.4348
            50  C5a C    10.7634  -16.7294
            51  C1c C     9.5514  -16.0316
            52  O5a O    10.7652  -18.1278
            53  N1a N     9.5495  -14.6332
            54  C1b C     8.3412  -16.7326
            55  C8x C    11.9539  -23.0343
            56  C8x C    11.9522  -24.4326
            57  C8x C    13.1625  -25.1334
            58  C8x C    14.3744  -24.4355
            59  C8x C    14.3761  -23.0372
            60  C1b C    18.0251  -22.3467
            61  C1b C    22.8961  -20.9363
            62  C1b C    24.1058  -20.2347
            63  C1b C    25.3183  -20.9317
            64  C1b C    26.5279  -20.2302
            65  N1a N    27.7405  -20.9271
            66  C8y C     7.1292  -16.0348
            67  C8x C     7.1204  -14.6436
            68  C8x C     5.9084  -13.9461
            69  C8x C     4.6983  -14.6468
            70  C8x C     4.7002  -16.0452
            71  C8x C     5.9122  -16.7429
            72  C8x C    27.6779  -16.0374
            73  C8x C    27.6779  -17.4172
            74  C8x C    28.8727  -18.1070
            75  C8x C    30.0677  -17.4172
            76  C8y C    30.0677  -16.0374
            77  C8y C    28.8727  -15.3476
            78  C8y C    31.2625  -15.3476
            79  C8y C    31.2625  -13.9678
            80  C8y C    30.0677  -13.2780
            81  C8x C    28.8727  -13.9678
            82  C1b C    33.1493  -16.1766
            83  C8y C    34.7424  -15.3576
            84  C8y C    35.9120  -16.0329
            85  C8y C    37.1069  -15.3429
            86  C8x C    37.1069  -13.9632
            87  C8y C    35.9372  -13.2880
            88  C8y C    34.7423  -13.9779
            89  C8x C    35.9120  -17.4126
            90  C8x C    37.1070  -18.1024
            91  C8x C    38.3018  -17.4125
            92  C8x C    38.3018  -16.0328
            93  C6a C    30.0677  -11.8984
            94  O6a O    31.2811  -11.1977
            95  O6a O    28.8914  -11.2192
            96  C6a C    35.9370  -11.8983
            97  O6a O    34.7565  -11.2169
            98  O6a O    37.1462  -11.1999
            99  O1a O    32.4594  -13.2768
            100 O1a O    33.5222  -13.2734
BOND        107
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
            76   72  73 2
            77   73  74 1
            78   74  75 2
            79   75  76 1
            80   76  77 2
            81   72  77 1
            82   76  78 1
            83   78  79 2
            84   79  80 1
            85   80  81 2
            86   77  81 1
            87   78  82 1
            88   82  83 1
            89   83  84 1
            90   84  85 2
            91   85  86 1
            92   86  87 2
            93   87  88 1
            94   83  88 2
            95   84  89 1
            96   89  90 2
            97   90  91 1
            98   91  92 2
            99   85  92 1
            100  80  93 1
            101  93  94 2
            102  93  95 1
            103  87  96 1
            104  96  97 2
            105  96  98 1
            106  79  99 1
            107  88 100 1
///
ENTRY       D05231                      Drug
NAME        Octriptyline phosphate (USAN)
FORMULA     C20H21N. H3PO4
EXACT_MASS  373.1443
MOL_WEIGHT  373.3826
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 51481-67-5
            PubChem: 47206950
            LigandBox: D05231
            NIKKAJI: J244.413E
ATOM        26
            1   P1b P    30.4500  -10.3600
            2   O1c O    30.4500   -8.9600
            3   O1c O    30.4500  -11.6900
            4   O1c O    31.9200  -10.3600
            5   O1c O    29.1200  -10.3600
            6   C1y C    21.0700  -11.7600
            7   C8y C    20.2300  -10.6400
            8   C8y C    20.5100   -9.2400
            9   C2y C    21.7700   -8.6800
            10  C1y C    22.4700  -11.7600
            11  C8y C    23.0300   -9.3100
            12  C8y C    23.3800  -10.7100
            13  C8x C    19.5300   -8.2600
            14  C8x C    18.2000   -8.6800
            15  C8x C    17.8500  -10.0100
            16  C8x C    18.8300  -10.9900
            17  C8x C    24.7100  -11.1300
            18  C8x C    25.7600  -10.1500
            19  C8x C    25.4100   -8.8200
            20  C8x C    24.0800   -8.4000
            21  C2b C    21.7700   -7.2800
            22  C1b C    22.9600   -6.6500
            23  C1b C    24.1500   -7.3500
            24  N1b N    25.4100   -6.6500
            25  C1a C    26.6000   -7.3500
            26  C1x C    21.7700  -12.9500
BOND        28
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     8   9 1
            6     9  11 1
            7     7   8 1
            8    10  12 1
            9     6   7 1
            10   11  12 1
            11    8  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15    7  16 2
            16   12  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   11  20 2
            21    9  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   10  26 1
            27    6  10 1
            28    6  26 1
///
ENTRY       D05232                      Drug
NAME        Octrizole (USAN/INN)
FORMULA     C20H25N3O
EXACT_MASS  323.1998
MOL_WEIGHT  323.432
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 3147-75-9
            PubChem: 47206951
            LigandBox: D05232
            NIKKAJI: J7.685F
ATOM        24
            1   C8y C    21.5522  -15.5094
            2   C8x C    21.5522  -16.8701
            3   C8y C    22.7306  -17.5505
            4   C8x C    23.9090  -16.8701
            5   C8x C    23.9090  -15.5094
            6   C8y C    22.7306  -14.8291
            7   C1d C    22.7306  -18.9109
            8   O1a O    22.7306  -13.4686
            9   N4y N    20.3738  -14.8291
            10  N5x N    20.2319  -13.4783
            11  C8y C    18.9033  -13.1959
            12  C8y C    18.2241  -14.3720
            13  N5x N    19.1329  -15.3815
            14  C8x C    18.2230  -12.0174
            15  C8x C    16.8623  -12.0174
            16  C8x C    16.1831  -13.1937
            17  C8x C    16.8635  -14.3720
            18  C1a C    22.7306  -20.2717
            19  C1b C    21.0082  -18.9109
            20  C1a C    24.0695  -18.9109
            21  C1d C    19.9879  -20.7692
            22  C1a C    19.3082  -21.9466
            23  C1a C    18.8149  -20.0921
            24  C1a C    21.1692  -21.4511
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    7  18 1
            21    7  19 1
            22    7  20 1
            23   19  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
///
ENTRY       D05233                      Drug
NAME        Octyldodecanol (NF)
FORMULA     C20H42O
EXACT_MASS  298.3236
MOL_WEIGHT  298.5469
EFFICACY    Pharmaceutic aid (vehicle, oleaginous)
DBLINKS     PubChem: 47206952
///
ENTRY       D05234                      Drug
NAME        Ofornine (USAN/INN)
FORMULA     C17H19N3O
EXACT_MASS  281.1528
MOL_WEIGHT  281.3523
EFFICACY    Antihypertensive
DBLINKS     CAS: 87784-12-1
            PubChem: 47206953
            LigandBox: D05234
            NIKKAJI: J25.827J
ATOM        21
            1   C8y C    11.4800  -15.9600
            2   C8x C    11.4800  -17.3600
            3   C8x C    13.9049  -17.3600
            4   C8y C    13.9049  -15.9600
            5   N1b N    12.6924  -15.2600
            6   C8x C    10.2676  -15.2600
            7   C8x C     9.0551  -15.9600
            8   N5x N     9.0551  -17.3600
            9   C8x C    10.2676  -18.0600
            10  C8x C    15.1173  -18.0600
            11  C8x C    16.3297  -17.3600
            12  C8x C    16.3297  -15.9600
            13  C8y C    15.1173  -15.2600
            14  C5a C    15.1173  -13.8600
            15  N1y N    16.3318  -13.1588
            16  O5a O    13.9069  -13.1612
            17  C1x C    17.5283  -13.8498
            18  C1x C    18.7408  -13.1499
            19  C1x C    18.7409  -11.7499
            20  C1x C    17.5444  -11.0590
            21  C1x C    16.3319  -11.7588
BOND        23
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     2   9 2
            10    3  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    4  13 2
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   15  21 1
///
ENTRY       D05235                      Drug
NAME        Oglufanide disodium (USAN);
            Glufanide disodium
FORMULA     C16H17N3O5. 2Na
EXACT_MASS  377.0964
MOL_WEIGHT  377.3028
EFFICACY    Antineoplastic, Immunomodulator, Angiogenesis inhibitor
COMMENT     Treatment of Kaposi's sarcoma and solid tumor cancers
DBLINKS     CAS: 237068-57-4
            PubChem: 47206954
            LigandBox: D05235
ATOM        26
            1   C8y C    27.6507  -18.2004
            2   C1b C    28.8631  -18.9005
            3   C1c C    30.0756  -18.2004
            4   N1b N    31.2881  -18.9005
            5   C5a C    32.5005  -18.2004
            6   C1c C    33.7130  -18.9005
            7   C1b C    34.9255  -18.2004
            8   C1b C    36.1379  -18.9005
            9   C6a C    37.3504  -18.2004
            10  O6a O    38.5628  -18.9005 #-
            11  C8x C    27.6656  -16.8006
            12  N4x N    26.3387  -16.3537
            13  C8y C    25.5038  -17.4775
            14  C8y C    26.3146  -18.6189
            15  C6a C    30.0756  -16.8006
            16  O6a O    31.3069  -16.0896
            17  O6a O    28.8820  -16.1114 #-
            18  O5a O    32.5005  -16.8005
            19  O6a O    37.3504  -16.8007
            20  N1a N    33.7130  -20.3002
            21  C8x C    24.0805  -17.5319
            22  C8x C    23.4403  -18.7453
            23  C8x C    24.1954  -19.9450
            24  C8x C    25.6187  -19.9606
            25  Z   Na   40.4610  -18.9005 #+
            26  Z   Na   28.7007  -13.9303 #+
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    1  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  14 1
            15    3  15 1 #Up
            16   15  16 2
            17   15  17 1
            18    5  18 2
            19    9  19 2
            20    6  20 1 #Down
            21   13  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  14 2
///
ENTRY       D05236                      Drug
NAME        Ointment, bland lubricating (USP)
EFFICACY    Pharmaceutic aid (lubricant, ophthalmic)
DBLINKS     PubChem: 47206955
///
ENTRY       D05237                      Drug
NAME        Ointment, hydrophilic (USP);
            Hydrophilic cream (JP18);
            Hydrophilic ointment;
            Hydrophilic ointment (TN)
REMARK      Therapeutic category: 7122
            Product: D05237<JP>
EFFICACY    Pharmaceutic aid (ointment base, oil-in-water emulsion)
DBLINKS     CAS: 8022-61-5
            PubChem: 17398254
///
ENTRY       D05238                      Drug
NAME        Ointment, rose water (USP)
EFFICACY    Pharmaceutic aid (emollient, ointment base)
DBLINKS     CAS: 8030-52-2
            PubChem: 47206956
///
ENTRY       D05239            Mixture   Drug
NAME        Ointment, white (USP);
            White ointment (JP18)
COMPONENT   White beewax [DR:D04969], Sorbitan sesquioleate [DR:D05282], White petrolatum [DR:D05304]
REMARK      Therapeutic category: 7121
            Product: D05239<JP>
EFFICACY    Pharmaceutic aid (ointment base, oleaginous)
COMMENT     Mixture of White beewax [DR:D04969], Sorbitan sesquioleate [DR:D05282] and White petrolatum [DR:D05304]
DBLINKS     PubChem: 17398255
///
ENTRY       D05240                      Drug
NAME        Ointment, yellow (USP)
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 8017-18-3
            PubChem: 47206957
///
ENTRY       D05241                      Drug
NAME        Olaflur (USAN/INN)
FORMULA     C27H58N2O3. 2HF
EXACT_MASS  498.4572
MOL_WEIGHT  498.7737
REMARK      ATC code: A01AA03
EFFICACY    Dental caries prophylactic
DBLINKS     CAS: 6818-37-7
            PubChem: 47206958
            LigandBox: D05241
            NIKKAJI: J300.603D
ATOM        34
            1   N1c N    12.5300  -14.3500
            2   C1b C    13.7424  -15.0500
            3   C1b C    14.9549  -14.3500
            4   C1b C    16.1673  -15.0500
            5   C1b C    17.3797  -14.3500
            6   C1b C    18.5922  -15.0500
            7   C1b C    19.8046  -14.3500
            8   C1b C    21.0170  -15.0500
            9   C1b C    22.2295  -14.3500
            10  C1b C    23.4419  -15.0500
            11  C1b C    24.6544  -14.3500
            12  C1b C    25.8668  -15.0500
            13  C1b C    27.0792  -14.3500
            14  C1b C    28.2917  -15.0500
            15  C1b C    29.5041  -14.3500
            16  C1b C    30.7165  -15.0500
            17  C1b C    31.9290  -14.3500
            18  C1b C    33.1414  -15.0500
            19  C1a C    34.3538  -14.3500
            20  C1b C    11.3176  -15.0500
            21  C1b C    12.5300  -12.9500
            22  C1b C    13.7424  -12.2500
            23  O1a O    14.9379  -12.9404
            24  C1b C    10.1221  -14.3596
            25  C1b C     8.9347  -15.0451
            26  N1c N     7.7435  -14.3571
            27  C1b C     6.5540  -15.0438
            28  C1b C     7.7435  -12.9503
            29  C1b C     6.5510  -12.2615
            30  O1a O     5.3653  -12.9460
            31  C1b C     5.3639  -14.3565
            32  O1a O     4.1738  -15.0435
            33  X   F    23.9400  -12.6700
            34  X   F    23.9400  -12.6700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    1  20 1
            20    1  21 1
            21   21  22 1
            22   22  23 1
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   27  31 1
            31   31  32 1
BRACKET     1    22.1900  -13.3700   22.1900  -11.8300
            1    24.5700  -11.8300   24.5700  -13.3700
            1  2
  ORIGINAL  1   33
  REPEAT    1   34
///
ENTRY       D05242                      Drug
NAME        Oleic acid I 125 (USAN);
            Oletope I-125 (TN)
EFFICACY    Radioactive agent
INTERACTION  
DBLINKS     PubChem: 47206959
///
ENTRY       D05243                      Drug
NAME        Oleic acid I 131 (USAN);
            Oletope (TN)
EFFICACY    Radioactive agent
INTERACTION  
DBLINKS     PubChem: 47206960
///
ENTRY       D05244                      Drug
NAME        Oleovitamin A and D (USP)
EFFICACY    Supplement (vitamin A, D)
DBLINKS     PubChem: 47206961
///
ENTRY       D05245                      Drug
NAME        Oleyl alcohol (NF);
            Witcohol 85 (TN)
FORMULA     C18H36O
EXACT_MASS  268.2766
MOL_WEIGHT  268.4778
EFFICACY    Pharmaceutic aid (emollient, emulsifying)
DBLINKS     CAS: 143-28-2
            PubChem: 47206962
            ChEBI: 73504
            LigandBox: D05245
            NIKKAJI: J5.818A
ATOM        19
            1   C1b C    10.3600  -19.7400
            2   C1b C    11.5724  -20.4400
            3   C1b C    12.7849  -19.7400
            4   C1b C    13.9973  -20.4400
            5   C1b C    15.2097  -19.7400
            6   C1b C    16.4222  -20.4400
            7   C1b C    17.6346  -19.7400
            8   C2b C    18.8470  -20.4400
            9   C2b C    20.4666  -20.4473
            10  C1b C    21.7273  -19.7338
            11  C1b C    22.9124  -20.4400
            12  C1b C    24.1249  -19.7400
            13  C1b C    25.3373  -20.4400
            14  C1b C    26.5497  -19.7400
            15  C1b C    27.7622  -20.4400
            16  C1b C    28.9746  -19.7400
            17  C1b C    30.1870  -20.4400
            18  O1a O    31.3995  -19.7400
            19  C1a C     9.1476  -20.4400
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    1  19 1
///
ENTRY       D05246                      Drug
NAME        Olmesartan (USAN/INN)
FORMULA     C24H26N6O3
EXACT_MASS  446.2066
MOL_WEIGHT  446.5016
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02861  ABCC2 substrate
             DG01913  ABCG2 substrate
REMARK      Same as: C21543
            Chemical structure group: DG01544
            Product (DG01544): D01204<JP/US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
COMMENT     Treatment of hypertension
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Transporter: ABCC2 [HSA:1244], ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 144689-24-7
            PubChem: 47206963
            PDB-CCD: OLM
            LigandBox: D05246
            NIKKAJI: J715.876I
ATOM        33
            1   C1d C    30.1124  -16.1644
            2   C8y C    29.4120  -14.9513
            3   O1a O    29.4120  -17.3776
            4   C6a C    27.3107  -16.1644
            5   O6a O    28.0112  -17.3776
            6   C8y C    28.0112  -14.9513
            7   C1b C    26.3656  -12.9132
            8   C8y C    25.1490  -13.6075
            9   N4y N    27.5753  -13.6198
            10  N5x N    29.8481  -13.6198
            11  C8y C    28.7116  -12.7933
            12  C8x C    23.9417  -12.8984
            13  C8x C    22.7250  -13.5926
            14  C8y C    22.7178  -14.9934
            15  C8x C    23.9275  -15.7000
            16  C8x C    25.1443  -15.0058
            17  C8y C    21.5012  -15.6877
            18  C8y C    20.2956  -14.9759
            19  C8x C    19.0790  -15.6703
            20  C8x C    19.1419  -17.0711
            21  C8x C    20.2815  -17.7776
            22  C8x C    21.4982  -17.0833
            23  C8y C    20.3062  -13.5751
            24  N5x N    21.4481  -12.7573
            25  N5x N    21.0251  -11.4219
            26  N5x N    19.6244  -11.4117
            27  N4x N    19.1816  -12.7405
            28  C1a C    31.0959  -15.1634
            29  C1a C    31.0959  -17.1516
            30  O6a O    25.9099  -16.1644
            31  C1b C    28.7116  -11.3925
            32  C1b C    27.4984  -10.6921
            33  C1a C    26.2851  -11.3925
BOND        36
            1    12  13 1
            2    13  14 2
            3    14  15 1
            4    15  16 2
            5    16   8 1
            6     4   6 1
            7    14  17 1
            8     7   8 1
            9     7   9 1
            10   17  18 2
            11   18  19 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  17 1
            16    1   2 1
            17   18  23 1
            18    2  10 1
            19   10  11 2
            20   11   9 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   26  27 1
            25   27  23 1
            26    9   6 1
            27    6   2 2
            28    1  28 1
            29    1   3 1
            30    1  29 1
            31    4  30 2
            32    4   5 1
            33   11  31 1
            34   31  32 1
            35    8  12 2
            36   32  33 1
///
ENTRY       D05247                      Drug
NAME        Beef tallow (JP18);
            Tallow;
            Beef tallow (TN)
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 61789-97-7
            PubChem: 17398256
            NIKKAJI: J203.721A
///
ENTRY       D05248                      Drug
NAME        Freeze-dried inactivated tissue culture ravies vaccine (JP18)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            Product: D05248<JP>
EFFICACY    Active immunization (rabies)
INTERACTION  
DBLINKS     PubChem: 47206964
///
ENTRY       D05249                      Drug
NAME        Olvanil (USAN)
FORMULA     C26H43NO3
EXACT_MASS  417.3243
MOL_WEIGHT  417.6245
EFFICACY    Analgesic, Transient receptor potential (TRP) channel agonist
TARGET      TRPV1 [HSA:7442] [KO:K05222]
DBLINKS     CAS: 58493-49-5
            PubChem: 47206965
            ChEBI: 177616
            LigandBox: D05249
            NIKKAJI: J33.122H
ATOM        30
            1   C8y C    15.8621  -16.9985
            2   C8x C    14.6541  -17.6954
            3   C8x C    15.8621  -15.6045
            4   C1b C    17.0703  -17.6954
            5   C8y C    13.4402  -16.9985
            6   C8x C    14.6541  -14.9019
            7   N1b N    18.2783  -16.9985
            8   C8y C    13.4402  -15.6045
            9   O2a O    12.2322  -17.6954
            10  C5a C    19.4921  -17.6895
            11  O1a O    12.2322  -14.9019
            12  C1a C    11.0183  -17.0042
            13  C1b C    20.6943  -16.9985
            14  O5a O    19.4921  -19.0894
            15  C1b C    21.9324  -17.7100
            16  C1b C    23.1449  -17.0100
            17  C1b C    24.3573  -17.7100
            18  C1b C    25.5697  -17.0100
            19  C1b C    26.7822  -17.7100
            20  C1b C    27.9946  -17.0100
            21  C2b C    29.2070  -17.7100
            22  C2b C    31.2119  -17.7100
            23  C1b C    32.4244  -17.0100
            24  C1b C    33.6368  -17.7100
            25  C1b C    34.8492  -17.0100
            26  C1b C    36.0617  -17.7100
            27  C1b C    37.2741  -17.0100
            28  C1b C    38.4607  -17.6955
            29  C1b C    39.6440  -17.0127
            30  C1a C    40.8370  -17.7020
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14    6   8 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   21  22 2
            28   27  28 1
            29   28  29 1
            30   29  30 1
///
ENTRY       D05250                      Drug
NAME        Omaciclovir (USAN/INN)
FORMULA     C10H15N5O3
EXACT_MASS  253.1175
MOL_WEIGHT  253.2578
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Acyclovir type
            Treatment of herpes zoster
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 124265-89-0
            PubChem: 47206966
            LigandBox: D05250
ATOM        18
            1   N5x N    22.3059  -14.5378
            2   C8y C    22.3059  -15.9457
            3   N4x N    21.1092  -16.6496
            4   C8y C    19.8421  -15.9457
            5   C8y C    19.8421  -14.5378
            6   C8y C    21.1092  -13.8339
            7   O5x O    21.1092  -12.4260
            8   N1a N    23.5025  -16.6496
            9   N4y N    18.5047  -16.3680
            10  C8x C    17.7303  -15.2418
            11  N5x N    18.5047  -14.1155
            12  C1b C    18.5047  -17.7759
            13  C1c C    17.2855  -18.4798
            14  C1b C    16.0832  -17.7856
            15  C1b C    17.2854  -19.8875
            16  C1b C    14.8892  -18.4749
            17  O1a O    13.6913  -17.7830
            18  O1a O    16.0796  -20.5835
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1 #Down
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       D05251                      Drug
NAME        Omalizumab (USAN/INN);
            Omalizumab (genetical recombination) (JAN);
            Xolair (TN)
REMARK      Therapeutic category: 2290 4490
            ATC code: R03DX05
            Product: D05251<JP/US>
EFFICACY    Antiasthmatic, Urticaria therapeutic agent, Mediator release inhibitor, Anti-IgE antibody
  DISEASE   Asthma [DS:H00079]
COMMENT     Monoclonal antibody
            Treatment of asthuma, nasal polyps, and chronic idiopathic urticaria
TARGET      FCER1A [HSA:2205] [KO:K08089]
DBLINKS     CAS: 242138-07-4
            PubChem: 47206967
            NIKKAJI: J2.104.950F
///
ENTRY       D05252                      Drug
NAME        Sodium chromate Cr 51 (USP);
            Sodium chromate (51Cr) (JP18/INN);
            Rachromate (TN)
FORMULA     CrO4. 2Na
EXACT_MASS  160.904
MOL_WEIGHT  161.9732
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (blood volume determination)
DBLINKS     CAS: 10039-53-9
            PubChem: 47206968
ATOM        7
            1   Z   Cr   33.3968  -35.3978
            2   O0  O    33.3968  -34.0320
            3   O0  O    32.1696  -36.1061
            4   O1a O    34.6136  -36.1003 #-
            5   O1a O    33.3968  -36.8200 #-
            6   Z   Na   33.4259  -38.8295 #+
            7   Z   Na   36.8098  -35.8878 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       D05253            Crude     Drug
NAME        Wheat starch (JP18);
            Starch, wheat (NF)
EFFICACY    Pharmaceutic aid (vehicle)
DBLINKS     CAS: 9005-25-8
            PubChem: 17398257
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
///
ENTRY       D05254            Crude     Drug
NAME        Rice starch (JP18);
            Starch, rice (NF);
            Rice starch (TN)
SOURCE      Oryza sativa [TAX:4530]
EFFICACY    Pharmaceutic aid (vehicle)
COMMENT     Poaceae (grass family) Oryza sativa seed
DBLINKS     CAS: 9005-25-8
            PubChem: 17398258
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
///
ENTRY       D05255            Mixture   Drug
NAME        Omega-3-acid ethyl esters (USP);
            Omacor (TN)
COMPONENT   Ethyl icosapentate [DR:D01892], Ethyl docosahexaenoate [CPD:C16185]
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      Therapeutic category: 2189
            ATC code: C10AX06
            Product: D05255<JP/US>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Lipoprotein lipase (LPL) activator, Cholesteryl ester transfer protein inhibitor
  DISEASE   Hypertriglyceridemia [DS:H01637]
TARGET      LPL [HSA:4023] [KO:K01059]
            CETP [HSA:1071] [KO:K16835]
INTERACTION  
DBLINKS     PubChem: 47206969
///
ENTRY       D05256                      Drug
NAME        Diphtheria-tetanus combined toxoid (JAN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AM51
EFFICACY    Toxoid
INTERACTION  
DBLINKS     PubChem: 17398259
///
ENTRY       D05257            Mixture   Drug
NAME        Adsorbed diphtheria-tetanus combined toxoid (JP18)
COMPONENT   Diphtheria toxoid [DR:D03926], Tetanus toxoid [DR:D06547]
REMARK      Therapeutic category: 6361
            ATC code: J07AM51
            Product: D05257<JP>
EFFICACY    Toxoid
DBLINKS     PubChem: 17398260
///
ENTRY       D05258                      Drug
NAME        Serum gonadotrophin (JAN);
            Gonadotrophin, serum (JAN/INN);
            Anteron (TN)
REMARK      ATC code: G03GA03
EFFICACY    Luteinizing hormone/choriogonadotropin receptor agonist, Follicle stimulating hormone receptor agonist
TARGET      LHCGR [HSA:3973] [KO:K04248]
            FSHR [HSA:2492] [KO:K04247]
DBLINKS     CAS: 9002-70-4
            PubChem: 47206970
///
ENTRY       D05259                      Drug
NAME        Omeprazole magnesium (USP);
            Prilosec OTC (TN)
FORMULA     (C17H18N3O3S)2. Mg
EXACT_MASS  712.1988
MOL_WEIGHT  713.1212
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC01
            Chemical structure group: DG00020
            Product (DG00020): D00455<JP/US> D05261<JP> D05259<US>
            Product (mixture): D11858<US>
EFFICACY    Antisecretory (gastric acid), Proton pump inhibitor
  DISEASE   Duodenal ulcer [DS:H01634]
            Helicobacter pylori eradication [DS:H00320]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 95382-33-5
            PubChem: 17398261
            LigandBox: D05259
ATOM        49
            1   Z   Mg   39.5425  -21.5845 #2+
            2   C8x C    22.6100  -19.3200
            3   C8y C    22.6100  -20.7200
            4   C8x C    23.8700  -21.4200
            5   C8y C    25.0600  -20.7200
            6   C8y C    25.0600  -19.3200
            7   C8x C    23.8700  -18.6200
            8   N5x N    26.3900  -21.1400
            9   C8y C    27.2300  -20.0200
            10  N4x N    26.3900  -18.9000 #-
            11  S4a S    28.6300  -20.0200
            12  O2a O    21.3500  -21.4200
            13  C1a C    20.1600  -20.7200
            14  C1b C    29.3300  -21.2100
            15  O3c O    29.3300  -18.8300
            16  C8y C    30.7300  -21.2100
            17  C8y C    31.4300  -22.4000
            18  C8y C    32.9000  -22.4000
            19  C8y C    33.6000  -21.2100
            20  C8x C    32.9000  -20.0200
            21  N5x N    31.4300  -20.0200
            22  C1a C    35.0000  -21.2100
            23  O2a O    33.6000  -23.6600
            24  C1a C    35.0000  -23.6600
            25  C1a C    30.7300  -23.5900
            26  C8x C    22.6100  -19.3200
            27  C8y C    22.6100  -20.7200
            28  C8x C    23.8700  -21.4200
            29  C8y C    25.0600  -20.7200
            30  C8y C    25.0600  -19.3200
            31  C8x C    23.8700  -18.6200
            32  N4x N    26.3900  -18.9000 #-
            33  C8y C    27.2300  -20.0200
            34  N5x N    26.3900  -21.1400
            35  S4a S    28.6300  -20.0200
            36  C1b C    29.3300  -21.2100
            37  C8y C    30.7300  -21.2100
            38  C8y C    31.4300  -22.4000
            39  C8y C    32.9000  -22.4000
            40  C8y C    33.6000  -21.2100
            41  C8x C    32.9000  -20.0200
            42  N5x N    31.4300  -20.0200
            43  C1a C    35.0000  -21.2100
            44  O2a O    33.6000  -23.6600
            45  C1a C    35.0000  -23.6600
            46  C1a C    30.7300  -23.5900
            47  O3c O    29.3300  -18.8300
            48  O2a O    21.3500  -21.4200
            49  C1a C    20.1600  -20.7200
BOND        52
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    9  11 1
            12    3  12 1
            13   12  13 1
            14   11  14 1
            15   11  15 2
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   18  23 1
            25   23  24 1
            26   17  25 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   29  34 1
            34   34  33 2
            35   33  32 1
            36   30  32 1
            37   33  35 1
            38   27  48 1
            39   48  49 1
            40   35  36 1
            41   35  47 2
            42   36  37 1
            43   37  38 2
            44   38  39 1
            45   39  40 2
            46   40  41 1
            47   41  42 2
            48   37  42 1
            49   40  43 1
            50   39  44 1
            51   44  45 1
            52   38  46 1
BRACKET     1    18.2700  -25.0600   18.2700  -17.1500
            1    37.1700  -17.1500   37.1700  -25.0600
            1  2
  ORIGINAL  1    2   3   4   5   6   7  10   9   8  11  14  16  17  18  19  20
            1   21  22  23  24  25  15  12  13
  REPEAT    1   26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
            1   42  43  44  45  46  47  48  49
///
ENTRY       D05260                      Drug
NAME        Petroleum benzin (JP18);
            Naphtha
REMARK      Therapeutic category: 7139
            Product: D05260<JP>
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 8030-30-6
            PubChem: 17398262
///
ENTRY       D05261                      Drug
NAME        Omeprazole sodium injection (JAN);
            Omeprazole sodium hydrate;
            Omepral (TN)
FORMULA     C17H18N3O3S. Na. H2O
EXACT_MASS  385.1072
MOL_WEIGHT  385.4132
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2329
            ATC code: A02BC01
            Chemical structure group: DG00020
            Product (DG00020): D00455<JP/US> D05261<JP> D05259<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 17398263
            LigandBox: D05261
ATOM        26
            1   O0  O    35.3501  -17.9200
            2   C8x C    22.6100  -20.1600
            3   C8y C    22.6100  -21.5600
            4   C8x C    23.8700  -22.2600
            5   C8y C    25.0600  -21.5600
            6   C8y C    25.0600  -20.1600
            7   C8x C    23.8700  -19.4600
            8   N5x N    26.3900  -21.9800
            9   C8y C    27.2300  -20.8600
            10  N4x N    26.3900  -19.7400 #-
            11  S4a S    28.6300  -20.8600
            12  O2a O    21.3500  -22.2600
            13  C1a C    20.1600  -21.5600
            14  C1b C    29.3300  -22.0500
            15  O3c O    29.3300  -19.6700
            16  C8y C    30.7300  -22.0500
            17  C8y C    31.4300  -23.2400
            18  C8y C    32.9000  -23.2400
            19  C8y C    33.6000  -22.0500
            20  C8x C    32.9000  -20.8600
            21  N5x N    31.4300  -20.8600
            22  C1a C    35.0000  -22.0500
            23  O2a O    33.6000  -24.5000
            24  C1a C    35.0000  -24.5000
            25  C1a C    30.7300  -24.4300
            26  Z   Na   27.5800  -17.7800 #+
BOND        26
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    9  11 1
            12    3  12 1
            13   12  13 1
            14   11  14 1
            15   11  15 2
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   18  23 1
            25   23  24 1
            26   17  25 1
///
ENTRY       D05262                      Drug
NAME        Omiganan pentahydrochloride (USAN)
FORMULA     C90H127N27O12. 5HCl
EXACT_MASS  1957.8991
MOL_WEIGHT  1961.4498
EFFICACY    Antibacterial
COMMENT     bactericidal permeability increasing polypeptide
DBLINKS     CAS: 269062-93-3
            PubChem: 47206971
///
ENTRY       D05263                      Drug
NAME        Onercept (USAN/INN)
FORMULA     C753H1156N228O247S25
EXACT_MASS  18143.7923
MOL_WEIGHT  18156.2401
SEQUENCE    DSVCPQGKYI HPQNNSICCT KCHKGTYLYN DCPGPGQDTD CRECESGSFT ASENHLRHCL
            SCSKCRKEMG QVEISSCTVD RDTVCGCRKN QYRHYWSENL FQCFCCSLCL NGTVHLSCQE
            KQNTVCTCHA GFFLRENECV SCSNCKKSLE CTKLCLPQIE N
            (Disulfide bridge: 4-18, 19-32, 22-41, 44-59, 62-77, 65-85, 87-103, 106-118, 109-126, 128-139, 142-151, 145-155)
  TYPE      Peptide
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Anti-inflammatory, TNF-alpha inhibitor
COMMENT     fusion protein
            a recombinant human soluble type I TNF receptor (p55) [HSA:7132] [KO:K03158]
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 199685-57-9
            PubChem: 47206972
///
ENTRY       D05265                      Drug
NAME        Opebacan (USAN/INN)
SEQUENCE    VNPGVVVRIS QKGLDYASQQ GTAALQKELK RIKIPDYSDS FKIKHLGKGH YSFYSMDIRE
            FQLPSSQISM VPNVGLKFSI SNANIKISGK WKAQKRFLKM SGNFDLSIEG MSISADLKLG
            SNPTSGKPTI TASSCSSHIN SVHVHISKSK VGWLIQLFHK KIESALRNKM NSQVCEKVTN
            SVSSELQPYF QTL (Disulfide bridge: 135-175)
  TYPE      Peptide
EFFICACY    Antibacterial
COMMENT     Antimicrobial for gram negative bacterial infections
DBLINKS     CAS: 206254-79-7
            PubChem: 47206974
///
ENTRY       D05266                      Drug
NAME        Oprelvekin (USAN/INN);
            Oprelvekin (genetical recombination) (JAN);
            Neumega (TN)
FORMULA     C854H1411N253O235S2
EXACT_MASS  19035.5679
MOL_WEIGHT  19047.0252
SEQUENCE    GPPPGPPRVS PDPRAELDST VLLTRSLLAD TRQLAAQLRD KFPADGDHNL DSLPTLAMSA
            GALGALQLPG VLTRLRADLL SYLRHVQWLR RAGGSSLKTL EPELGTLQAR LDRLLRRLQL
            LMSRLALPQP PPDPPAPPLA PPSSAWGGIR AAHAILGGLH LTLDWAVRGL LLLKTRL
  TYPE      Peptide
REMARK      ATC code: L03AC02
EFFICACY    Immunostimulant
COMMENT     recombinant human interleukin-11
            Hematopoietic stimulant
TARGET      IL11RA [HSA:3590] [KO:K05056]
DBLINKS     CAS: 145941-26-0
            PubChem: 47206975
///
ENTRY       D05267                      Drug
NAME        Orbofiban acetate (USAN)
FORMULA     (C17H23N5O4. C2H4O2)4. H2O
EXACT_MASS  1702.7951
MOL_WEIGHT  1703.8056
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
EFFICACY    Antithrombotic, Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 165800-05-5
            PubChem: 47206976
            LigandBox: D05267
ATOM        121
            1   C8y C    21.9745  -16.8102
            2   C8x C    21.9745  -18.2112
            3   C8x C    23.1878  -18.9116
            4   C8y C    24.4012  -18.2112
            5   C8x C    24.4012  -16.8102
            6   C8x C    23.1878  -16.1096
            7   C2c C    20.7613  -16.1096
            8   N1y N    25.6331  -18.9227
            9   N1a N    19.5648  -16.8006
            10  N2a N    20.7612  -14.7089
            11  C1x C    26.0986  -20.2786
            12  C1x C    27.5269  -20.3173
            13  C1y C    27.9385  -18.8793
            14  C5x C    26.7647  -18.0651
            15  C5a C    30.3608  -18.8793
            16  N1b N    29.1496  -18.1800
            17  O5x O    26.7344  -16.6433
            18  N1b N    31.5606  -18.1865
            19  O5a O    30.3608  -20.2787
            20  C1b C    32.7501  -18.8734
            21  C1b C    33.9384  -18.1872
            22  C7a C    35.1274  -18.8738
            23  O7a O    36.3160  -18.1874
            24  C1b C    37.5047  -18.8739
            25  O6a O    35.1275  -20.2786
            26  C1a C    38.6935  -18.1875
            27  C6a C    35.8377  -15.8368
            28  C1a C    37.0525  -16.5401
            29  O6a O    34.6287  -16.5401
            30  O6a O    35.8377  -14.4361
            31  O0  O    39.0687  -21.7090
            32  C8y C    21.9745  -16.8102
            33  C8x C    21.9745  -18.2112
            34  C8x C    23.1878  -18.9116
            35  C8y C    24.4012  -18.2112
            36  C8x C    24.4012  -16.8102
            37  C8x C    23.1878  -16.1096
            38  N1y N    25.6331  -18.9227
            39  C1x C    26.0986  -20.2786
            40  C1x C    27.5269  -20.3173
            41  C1y C    27.9385  -18.8793
            42  C5x C    26.7647  -18.0651
            43  O5x O    26.7344  -16.6433
            44  N1b N    29.1496  -18.1800
            45  C5a C    30.3608  -18.8793
            46  N1b N    31.5606  -18.1865
            47  C1b C    32.7501  -18.8734
            48  C1b C    33.9384  -18.1872
            49  C7a C    35.1274  -18.8738
            50  O7a O    36.3160  -18.1874
            51  C1b C    37.5047  -18.8739
            52  C1a C    38.6935  -18.1875
            53  O6a O    35.1275  -20.2786
            54  O5a O    30.3608  -20.2787
            55  C2c C    20.7613  -16.1096
            56  N1a N    19.5648  -16.8006
            57  N2a N    20.7612  -14.7089
            58  C6a C    35.8377  -15.8368
            59  C1a C    37.0525  -16.5401
            60  O6a O    34.6287  -16.5401
            61  O6a O    35.8377  -14.4361
            62  C8y C    21.9745  -16.8102
            63  C8x C    21.9745  -18.2112
            64  C8x C    23.1878  -18.9116
            65  C8y C    24.4012  -18.2112
            66  C8x C    24.4012  -16.8102
            67  C8x C    23.1878  -16.1096
            68  N1y N    25.6331  -18.9227
            69  C1x C    26.0986  -20.2786
            70  C1x C    27.5269  -20.3173
            71  C1y C    27.9385  -18.8793
            72  C5x C    26.7647  -18.0651
            73  O5x O    26.7344  -16.6433
            74  N1b N    29.1496  -18.1800
            75  C5a C    30.3608  -18.8793
            76  N1b N    31.5606  -18.1865
            77  C1b C    32.7501  -18.8734
            78  C1b C    33.9384  -18.1872
            79  C7a C    35.1274  -18.8738
            80  O7a O    36.3160  -18.1874
            81  C1b C    37.5047  -18.8739
            82  C1a C    38.6935  -18.1875
            83  O6a O    35.1275  -20.2786
            84  O5a O    30.3608  -20.2787
            85  C2c C    20.7613  -16.1096
            86  N1a N    19.5648  -16.8006
            87  N2a N    20.7612  -14.7089
            88  C6a C    35.8377  -15.8368
            89  C1a C    37.0525  -16.5401
            90  O6a O    34.6287  -16.5401
            91  O6a O    35.8377  -14.4361
            92  C8y C    21.9745  -16.8102
            93  C8x C    21.9745  -18.2112
            94  C8x C    23.1878  -18.9116
            95  C8y C    24.4012  -18.2112
            96  C8x C    24.4012  -16.8102
            97  C8x C    23.1878  -16.1096
            98  N1y N    25.6331  -18.9227
            99  C1x C    26.0986  -20.2786
            100 C1x C    27.5269  -20.3173
            101 C1y C    27.9385  -18.8793
            102 C5x C    26.7647  -18.0651
            103 O5x O    26.7344  -16.6433
            104 N1b N    29.1496  -18.1800
            105 C5a C    30.3608  -18.8793
            106 N1b N    31.5606  -18.1865
            107 C1b C    32.7501  -18.8734
            108 C1b C    33.9384  -18.1872
            109 C7a C    35.1274  -18.8738
            110 O7a O    36.3160  -18.1874
            111 C1b C    37.5047  -18.8739
            112 C1a C    38.6935  -18.1875
            113 O6a O    35.1275  -20.2786
            114 O5a O    30.3608  -20.2787
            115 C2c C    20.7613  -16.1096
            116 N1a N    19.5648  -16.8006
            117 N2a N    20.7612  -14.7089
            118 C6a C    35.8377  -15.8368
            119 C1a C    37.0525  -16.5401
            120 O6a O    34.6287  -16.5401
            121 O6a O    35.8377  -14.4361
BOND        120
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   15  16 1
            17   13  16 1 #Up
            18   14  17 2
            19   15  18 1
            20   15  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   22  25 2
            27   24  26 1
            28   27  28 1
            29   27  29 1
            30   27  30 2
            31   32  33 2
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   32  37 1
            37   32  55 1
            38   35  38 1
            39   55  56 1
            40   55  57 2
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   38  42 1
            46   45  44 1
            47   41  44 1 #Up
            48   42  43 2
            49   45  46 1
            50   45  54 2
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   49  50 1
            55   50  51 1
            56   49  53 2
            57   51  52 1
            58   58  59 1
            59   58  60 1
            60   58  61 2
            61   62  63 2
            62   63  64 1
            63   64  65 2
            64   65  66 1
            65   66  67 2
            66   62  67 1
            67   62  85 1
            68   65  68 1
            69   85  86 1
            70   85  87 2
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   68  72 1
            76   75  74 1
            77   71  74 1 #Up
            78   72  73 2
            79   75  76 1
            80   75  84 2
            81   76  77 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   79  83 2
            87   81  82 1
            88   88  89 1
            89   88  90 1
            90   88  91 2
            91   92  93 2
            92   93  94 1
            93   94  95 2
            94   95  96 1
            95   96  97 2
            96   92  97 1
            97   92 115 1
            98   95  98 1
            99  115 116 1
            100 115 117 2
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 101 102 1
            105  98 102 1
            106 105 104 1
            107 101 104 1 #Up
            108 102 103 2
            109 105 106 1
            110 105 114 2
            111 106 107 1
            112 107 108 1
            113 108 109 1
            114 109 110 1
            115 110 111 1
            116 109 113 2
            117 111 112 1
            118 118 119 1
            119 118 120 1
            120 118 121 2
BRACKET     1    17.9200  -20.7900   17.9200  -13.7900
            1    40.5300  -13.7900   40.5300  -20.7900
            1  4
  ORIGINAL  1    1   2   3   4   5   6   8  11  12  13  14  17  16  15  18  20
            1   21  22  23  24  26  25  19   7   9  10  27  28  29  30
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            1   80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95
            1   96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111
            1  112 113 114 115 116 117 118 119 120 121
///
ENTRY       D05268                      Drug
NAME        Orconazole nitrate (USAN)
FORMULA     C18H15Cl3N2O. HNO3
EXACT_MASS  443.0206
MOL_WEIGHT  444.6963
CLASS       Antifungal
             DG01883  Imidazole antifungal
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 66778-38-9
            PubChem: 47206977
            LigandBox: D05268
ATOM        28
            1   N2b N    37.7012  -20.1965 #+
            2   O3a O    37.7640  -18.8090
            3   O1b O    36.5032  -20.8963
            4   O3a O    38.9064  -20.8844 #-
            5   C8y C    31.2729  -17.1822
            6   C1c C    31.2787  -15.7903
            7   C8x C    30.0608  -17.8723
            8   C8x C    32.5489  -17.8782
            9   C1b C    32.4907  -15.0943
            10  O2a O    30.0724  -15.0826
            11  C8x C    30.0549  -19.2644
            12  C8x C    32.5430  -19.2759
            13  N4y N    33.6971  -15.8019
            14  C1b C    28.8602  -15.7787
            15  C8y C    31.2613  -19.9719
            16  C8x C    35.0465  -15.4364
            17  C8x C    33.6412  -17.1983
            18  C8y C    27.6539  -15.0770
            19  X   Cl   31.2555  -21.3638
            20  C8x C    35.8137  -16.5885
            21  N5x N    34.9486  -17.6837
            22  C8y C    26.4533  -15.7730
            23  C8y C    27.6654  -13.6851
            24  C8x C    25.1770  -15.0711
            25  X   Cl   26.4475  -17.1647
            26  C8x C    26.4648  -12.9832
            27  C8x C    25.1831  -13.6734
            28  X   Cl   28.8718  -12.9997
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     5   7 2
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    8  12 2
            11    9  13 1
            12   10  14 1
            13   11  15 2
            14   13  16 1
            15   13  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 2
            20   18  22 1
            21   18  23 2
            22   22  24 2
            23   22  25 1
            24   23  26 1
            25   24  27 1
            26   12  15 1
            27   20  21 1
            28   26  27 2
            29   23  28 1
///
ENTRY       D05269                      Drug
NAME        Oregovomab (USAN/INN);
            Ovarex (TN)
EFFICACY    Antineoplastic, Anti-CA125 antibody
COMMENT     Monoclonal antibody
            Treatment of ovarian cancer
TARGET      MUC16 (CA125) [HSA:94025] [KO:K16145]
DBLINKS     CAS: 213327-37-8
            PubChem: 47206978
///
ENTRY       D05270                      Drug
NAME        Orgotein (USAN/INN);
            Palosein (TN)
REMARK      ATC code: M01AX14
EFFICACY    Anti-inflammatory, Antirheumatic
COMMENT     superoxide dismutase [KO:K00518] [EC:1.15.1.1]
DBLINKS     CAS: 9016-01-7
            PubChem: 47206979
///
ENTRY       D05271                      Drug
NAME        Oritavancin diphosphate (USAN);
            Kimyrsa (TN);
            Orbactiv (TN)
FORMULA     C86H97Cl3N10O26. 2H3PO4
EXACT_MASS  1986.5179
MOL_WEIGHT  1989.0911
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
REMARK      ATC code: J01XA05
            Chemical structure group: DG00632
            Product (DG00632): D05271<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      peptidoglycan (D-Ala-D-Ala)
INTERACTION  
DBLINKS     CAS: 192564-14-0
            PubChem: 47206980
            ChEBI: 83305
            LigandBox: D05271
ATOM        135
            1   C8y C    34.6587  -24.1665
            2   C8y C    33.4743  -24.8405
            3   C8y C    35.8355  -24.8471
            4   O2a O    34.6596  -22.8043
            5   C8x C    33.4736  -26.2104
            6   O2x O    32.3052  -24.1599
            7   C8x C    35.8348  -26.2093
            8   O2x O    37.0274  -24.1882
            9   C1y C    35.7828  -21.0099
            10  C8y C    34.6576  -26.8984
            11  C8y C    31.1131  -24.8339
            12  C8y C    38.2116  -24.8688
            13  C1y C    35.7909  -19.6403
            14  O2x O    36.9666  -21.6980
            15  C1y C    34.6173  -28.2834
            16  C8y C    31.1050  -26.1961
            17  C8x C    29.9365  -24.1533
            18  C8y C    39.3961  -24.2025
            19  C8x C    38.2110  -26.2387
            20  O2a O    34.2270  -17.9355
            21  C1y C    36.9681  -18.9509
            22  C1y C    38.1590  -21.0089
            23  C5x C    33.5101  -28.9651
            24  N1x N    35.8559  -28.9717
            25  C8x C    29.9203  -26.8777
            26  X   Cl   32.2890  -26.8995
            27  C8x C    28.7595  -24.8198
            28  C8x C    40.5728  -24.8756
            29  X   Cl   39.4119  -22.8403
            30  C8x C    39.3948  -26.9269
            31  C1y C    35.8890  -15.9173
            32  C1y C    38.1598  -19.6315
            33  O1a O    36.9837  -17.5964
            34  C1b C    39.3430  -21.7122
            35  N1x N    32.3261  -28.2694
            36  O5x O    33.5094  -30.3273
            37  C5x C    37.0408  -28.2902
            38  C8y C    28.7514  -26.1820
            39  C8y C    40.5720  -26.2378
            40  C1x C    35.8972  -14.5476
            41  O2x O    37.0654  -16.5979
            42  O1a O    39.3520  -18.9729
            43  O1a O    40.7052  -21.7280
            44  C1y C    31.1488  -28.9510
            45  C1y C    38.2171  -28.9782
            46  O5x O    37.0564  -26.9280
            47  C1y C    27.5742  -26.8712
            48  C1y C    41.7560  -26.9410
            49  C1z C    37.0818  -13.8811
            50  C1y C    38.3200  -15.9316
            51  C8y C    31.1333  -30.3130
            52  C5x C    29.9725  -28.2630
            53  N1x N    39.4018  -28.2966
            54  C1b C    37.0327  -29.6597
            55  C1y C    27.5738  -28.2408
            56  O2a O    26.3979  -26.1755
            57  C1y C    41.7553  -28.3032
            58  O1a O    42.9483  -26.2672
            59  C1y C    38.2582  -14.5619
            60  C1a C    36.1340  -12.9144
            61  N1b N    38.0637  -12.9258
            62  C1a C    39.4340  -16.6121
            63  C8x C    29.9486  -30.9872
            64  C8x C    32.3173  -31.0015
            65  N1x N    28.7879  -28.9444
            66  O5x O    28.9867  -27.3562
            67  C5x C    40.5706  -28.9848
            68  C5a C    37.0318  -31.0221
            69  C5x C    26.3889  -28.9225
            70  N1b N    42.9393  -28.9914
            71  O1a O    39.4503  -13.8954
            72  C8y C    29.9403  -32.3569
            73  C8x C    32.3089  -32.3637
            74  O5x O    40.5702  -30.3470
            75  N1a N    38.2160  -31.7103
            76  O5a O    35.8473  -31.7035
            77  N1x N    26.3885  -30.2847
            78  O5x O    25.2126  -28.2266
            79  C5a C    44.1242  -28.3249
            80  C8y C    28.7484  -33.0157
            81  C8y C    31.1245  -33.0451
            82  C1y C    27.5725  -30.9729
            83  C1c C    45.3005  -29.0131
            84  O5a O    44.0698  -26.9629
            85  C8y C    27.5718  -32.3352
            86  C8y C    28.7477  -34.3856
            87  O1a O    31.1238  -34.4148
            88  C6a C    25.2791  -32.2684
            89  C1b C    45.2999  -30.3753
            90  N1b N    46.4927  -28.3468
            91  C8x C    26.3871  -33.0168
            92  C8x C    27.5705  -35.0670
            93  O1a O    29.9317  -35.0813
            94  O6a O    23.9171  -32.2601
            95  O6a O    25.2784  -33.6306
            96  C1c C    44.1229  -31.0570
            97  C1a C    47.6769  -29.0349
            98  C8y C    26.3865  -34.3865
            99  C1a C    42.4657  -31.0868
            100 C1a C    44.1222  -32.4192
            101 O1a O    25.2095  -35.0756
            102 C1y C    26.3898  -24.7972
            103 O2x O    27.5791  -24.1011
            104 C1y C    27.5709  -22.7231
            105 C1y C    26.3733  -22.0410
            106 C1z C    25.1838  -22.7371
            107 C1x C    25.1922  -24.1154
            108 C1a C    28.7602  -22.0269
            109 O1a O    26.3652  -20.6630
            110 C1a C    23.9719  -23.4157
            111 N1a N    24.2074  -21.7524
            112 C1b C    38.4175  -11.5991
            113 C8y C    39.7889  -11.6061
            114 C8x C    40.4686  -12.7976
            115 C8x C    40.4811  -10.4219
            116 C8x C    41.8528  -10.4289
            117 C8y C    42.5322  -11.6204
            118 C8y C    43.9039  -11.6277
            119 C8x C    41.8402  -12.8049
            120 C8x C    44.5835  -12.8191
            121 C8x C    44.5958  -10.4434
            122 C8x C    45.9675  -10.4505
            123 C8y C    46.6472  -11.6419
            124 C8x C    45.9552  -12.8261
            125 X   Cl   48.0188  -11.6492
            126 P1b P    47.3061  -19.9854
            127 O1c O    47.3061  -18.5927
            128 O1c O    47.3061  -21.3781
            129 O1c O    48.7685  -19.9854
            130 O1c O    45.9831  -19.9854
            131 P1b P    47.3061  -19.9854
            132 O1c O    47.3061  -21.3781
            133 O1c O    48.7685  -19.9854
            134 O1c O    45.9831  -19.9854
            135 O1c O    47.3061  -18.5927
BOND        145
            1    16  25 2
            2    16  26 1
            3    17  27 1
            4    18  28 2
            5    18  29 1
            6    19  30 1
            7    31  20 1 #Up
            8    21  32 1
            9    21  33 1 #Up
            10   22  34 1 #Up
            11   23  35 1
            12   23  36 2
            13   24  37 1
            14   25  38 1
            15   28  39 1
            16   31  40 1
            17   31  41 1
            18   32  42 1 #Down
            19   34  43 1
            20   44  35 1 #Down
            21   37  45 1
            22   37  46 2
            23   38  47 1
            24   39  48 1
            25   40  49 1
            26   41  50 1
            27   44  51 1
            28   44  52 1
            29   45  53 1
            30   45  54 1 #Up
            31   47  55 1
            32   47  56 1 #Down
            33   48  57 1
            34   48  58 1 #Up
            35   49  59 1
            36   49  60 1 #Up
            37   49  61 1 #Down
            38   50  62 1 #Down
            39   51  63 1
            40   51  64 2
            41   52  65 1
            42   52  66 2
            43   53  67 1
            44   54  68 1
            45   55  69 1
            46   57  70 1 #Up
            47   59  71 1 #Up
            48   63  72 2
            49   64  73 1
            50   67  74 2
            51   68  75 1
            52   68  76 2
            53   69  77 1
            54   69  78 2
            55   70  79 1
            56   72  80 1
            57   72  81 1
            58   77  82 1
            59   79  83 1
            60   79  84 2
            61   80  85 2
            62   80  86 1
            63   81  87 1
            64   82  88 1 #Down
            65   83  89 1
            66   83  90 1 #Down
            67   85  91 1
            68   86  92 2
            69   86  93 1
            70   88  94 1
            71   88  95 2
            72   89  96 1
            73   90  97 1
            74   91  98 2
            75   96  99 1
            76   96 100 1
            77   98 101 1
            78    7  10 2
            79   22  32 1
            80   27  38 2
            81   30  39 2
            82   50  59 1
            83   55  65 1 #Down
            84   57  67 1
            85   73  81 2
            86   82  85 1
            87   92  98 1
            88  102  56 1 #Up
            89    1   2 1
            90    1   3 2
            91    1   4 1
            92    2   5 2
            93    2   6 1
            94  102 103 1
            95  103 104 1
            96  104 105 1
            97  105 106 1
            98  106 107 1
            99  107 102 1
            100   3   7 1
            101 104 108 1 #Down
            102   3   8 1
            103 105 109 1 #Up
            104   9   4 1 #Up
            105 106 110 1 #Up
            106   5  10 1
            107 106 111 1 #Down
            108   6  11 1
            109  61 112 1
            110   8  12 1
            111 112 113 1
            112   9  13 1
            113 113 114 2
            114   9  14 1
            115 113 115 1
            116  10  15 1
            117 115 116 2
            118 114 119 1
            119  11  16 1
            120 116 117 1
            121  11  17 2
            122 117 118 1
            123  12  18 1
            124 117 119 2
            125  12  19 2
            126 118 120 2
            127  13  20 1 #Down
            128 118 121 1
            129  13  21 1
            130 121 122 2
            131  14  22 1
            132 122 123 1
            133  15  23 1
            134 123 124 2
            135 120 124 1
            136  15  24 1 #Up
            137 123 125 1
            138 126 128 1
            139 126 129 1
            140 126 130 1
            141 126 127 2
            142 131 132 1
            143 131 133 1
            144 131 134 1
            145 131 135 2
BRACKET     1    44.5200  -22.1900   44.5200  -17.9900
            1    50.1200  -17.9900   50.1200  -22.1900
            1  2
  ORIGINAL  1  126 128 129 130 127
  REPEAT    1  131 132 133 134 135
///
ENTRY       D05272                      Drug
NAME        Ormaplatin (USAN/INN)
FORMULA     4Cl. Pt. C6H14N2
EXACT_MASS  448.9559
MOL_WEIGHT  451.0848
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 62816-98-2
            PubChem: 47206981
            LigandBox: D05272
ATOM        13
            1   C1x C    18.7840  -16.3140
            2   C1x C    18.7840  -17.7086
            3   C1x C    19.9917  -18.4059
            4   C1y C    21.1995  -17.7086
            5   C1y C    21.1995  -16.3140
            6   C1x C    19.9917  -15.6167
            7   N1a N    22.4259  -15.6057
            8   N1a N    22.4259  -18.4169
            9   Z   Pt   25.8267  -17.5691
            10  X   Cl   29.3828  -17.6389 #-
            11  X   Cl   29.3828  -17.6389 #-
            12  X   Cl   29.3828  -17.6389 #-
            13  X   Cl   29.3828  -17.6389 #-
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     4   8 1 #Down
BRACKET     1    28.2100  -18.2000   28.2100  -16.8000
            1    30.7300  -16.8000   30.7300  -18.2000
            1  4
  ORIGINAL  1   10
  REPEAT    1   11  12  13
///
ENTRY       D05273                      Drug
NAME        Ormetoprim (USAN/INN)
FORMULA     C14H18N4O2
EXACT_MASS  274.143
MOL_WEIGHT  274.3183
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
EFFICACY    Antibacterial
COMMENT     Component of Rofenaid (TN)
            veterinary medicine
            Trimethoprim [DR:D00145] derivative
INTERACTION  
DBLINKS     CAS: 6981-18-6
            PubChem: 47206982
            LigandBox: D05273
            NIKKAJI: J9.643A
ATOM        20
            1   C8x C    23.8700  -19.4600
            2   C8y C    23.8700  -18.0600
            3   C8y C    25.0600  -17.3600
            4   C8x C    26.2500  -18.0600
            5   C8y C    26.2500  -19.4600
            6   C8y C    25.0600  -20.1600
            7   C8x C    28.7000  -18.0600
            8   C8y C    28.7000  -19.4600
            9   C1b C    27.5100  -20.1600
            10  N5x N    29.8900  -17.3600
            11  C8y C    31.1500  -18.0600
            12  N5x N    31.1500  -19.4600
            13  C8y C    29.8900  -20.1600
            14  O2a O    22.6100  -17.3600
            15  C1a C    25.0600  -21.5600
            16  N1a N    29.8900  -21.5600
            17  N1a N    32.3400  -17.3600
            18  O2a O    25.0600  -15.9600
            19  C1a C    26.2724  -15.2600
            20  C1a C    22.5869  -15.9602
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    6  15 1
            17   13  16 1
            18   11  17 1
            19    3  18 1
            20   18  19 1
            21   14  20 1
///
ENTRY       D05274                      Drug
NAME        Ornidazole (USAN/INN)
FORMULA     C7H10ClN3O3
EXACT_MASS  219.0411
MOL_WEIGHT  219.6256
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      ATC code: G01AF06 J01XD03 P01AB03
EFFICACY    Antibacterial, Antiprotozoal
COMMENT     Nitroimidazole derivative
INTERACTION  
DBLINKS     CAS: 16773-42-5
            PubChem: 47206983
            ChEBI: 75176
            LigandBox: D05274
            NIKKAJI: J2.746D
ATOM        14
            1   N4y N    24.4183  -16.3628
            2   C8y C    24.0045  -17.6279
            3   C8y C    23.3340  -15.5701
            4   C1b C    25.4853  -15.7392
            5   C8x C    22.6753  -17.6279
            6   N2b N    24.7857  -18.7065 #+
            7   N5x N    22.2555  -16.3628
            8   C1a C    23.3340  -14.2409
            9   C1c C    26.5695  -16.4212
            10  O3a O    25.9575  -19.8550
            11  O3a O    23.3282  -19.8607 #-
            12  O1a O    27.8463  -15.7392
            13  C1b C    26.5882  -17.8476
            14  X   Cl   27.8197  -18.5372
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
            13    9  13 1
            14   13  14 1
///
ENTRY       D05275                      Drug
NAME        Orpanoxin (USAN/INN)
FORMULA     C13H11ClO4
EXACT_MASS  266.0346
MOL_WEIGHT  266.677
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
DBLINKS     CAS: 60653-25-0
            PubChem: 47206984
            LigandBox: D05275
            NIKKAJI: J18.380F
ATOM        18
            1   C8x C    27.9131  -16.4796
            2   C8y C    27.9131  -17.8820
            3   C8x C    29.1275  -18.5831
            4   C8x C    30.3420  -17.8820
            5   C8y C    30.3420  -16.4796
            6   C8x C    29.1275  -15.7784
            7   X   Cl   26.6987  -18.5831
            8   C8y C    31.5753  -15.7674
            9   O2x O    32.7158  -16.5723
            10  C8y C    33.8305  -15.7383
            11  C8x C    33.3821  -14.4205
            12  C8x C    31.9901  -14.4398
            13  C1c C    35.0455  -16.4398
            14  C1b C    36.2605  -15.7383
            15  O1a O    35.0459  -17.8184
            16  O6a O    37.4181  -17.8336
            17  C6a C    37.4776  -16.4410
            18  O6a O    38.6653  -15.7550
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   13  15 1
            17   14  17 1
            18   17  18 1
            19   17  16 2
///
ENTRY       D05276                      Drug
NAME        Pirenzepine hydrochloride hydrate (JP18);
            Gastrozepin (TN)
FORMULA     C19H21N5O2. 2HCl. H2O
EXACT_MASS  441.1334
MOL_WEIGHT  442.3395
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Therapeutic category: 2329
            ATC code: A02BX03
            Chemical structure group: DG00026
            Product (DG00026): D05276<JP>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
COMMENT     Tricyclic compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 17398264
            LigandBox: D05276
ATOM        29
            1   O0  O    36.9166  -21.1757
            2   X   Cl   36.5234  -18.9862
            3   C5x C    29.1159  -24.0767
            4   C8y C    28.2760  -22.9569
            5   C8y C    28.6260  -21.6271
            6   N1y N    29.8858  -21.0672
            7   N1x N    30.5157  -24.0767
            8   C8y C    31.1456  -21.6971
            9   C8y C    31.4256  -23.0269
            10  C8x C    27.5761  -20.6472
            11  C8x C    26.2463  -21.0672
            12  C8x C    25.8964  -22.3970
            13  C8x C    26.9462  -23.3768
            14  C8x C    32.7554  -23.4468
            15  C8x C    33.8053  -22.5370
            16  C8x C    33.5253  -21.1372
            17  N5x N    32.1955  -20.7172
            18  O5x O    28.4860  -25.3366
            19  C5a C    29.8858  -19.6674
            20  C1b C    31.0757  -18.9675
            21  O5a O    28.6960  -18.9675
            22  N1y N    31.0757  -17.5677
            23  C1x C    32.3355  -16.8678
            24  C1x C    32.3355  -15.4680
            25  N1y N    31.0757  -14.7680
            26  C1x C    29.8858  -15.4680
            27  C1x C    29.8858  -16.8678
            28  C1a C    31.0757  -13.3682
            29  X   Cl   36.5234  -18.9862
BOND        29
            1     5   6 1
            2     3   7 1
            3     6   8 1
            4     4   5 1
            5     7   9 1
            6     3   4 1
            7     8   9 1
            8     5  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12    4  13 2
            13    9  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17    8  17 2
            18    3  18 2
            19    6  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  27 1
            29   25  28 1
BRACKET     1    34.7900  -19.9500   34.7900  -17.7800
            1    37.3100  -17.7800   37.3100  -19.9500
            1  2
  ORIGINAL  1    2
  REPEAT    1   29
///
ENTRY       D05277                      Drug
NAME        Formoterol fumarate hydrate (JP18);
            Formoterol fumarate dihydrate;
            Atock (TN);
            Foradil (TN)
FORMULA     (C19H24N2O4)2. C4H4O4. 2H2O
EXACT_MASS  840.3793
MOL_WEIGHT  840.9124
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AC13 R03CC15
            Chemical structure group: DG01052
            Product (DG01052): D01373<US> D05277<JP/US>
            Product (mixture): D09595<JP/US> D10295<US> D10506<JP> D11036<JP/US> D11584<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 17398265
            LigandBox: D05277
ATOM        60
            1   O0  O    46.7600  -20.0900
            2   C6a C    38.0100  -20.8600
            3   C2b C    39.2000  -21.5600
            4   O6a O    36.7500  -21.5600
            5   O6a O    38.0100  -19.4600
            6   C2b C    40.3900  -20.8600
            7   C6a C    41.5800  -21.5600
            8   O6a O    42.8400  -20.8600
            9   O6a O    41.5800  -22.8900
            10  C8y C    20.0200  -21.5600
            11  C8x C    18.8300  -22.2600
            12  C8x C    20.0200  -20.1600
            13  C1c C    21.2100  -22.2600
            14  C8y C    17.5700  -21.5600
            15  C8x C    18.8300  -19.4600
            16  C1b C    22.4700  -21.5600
            17  O1a O    21.2100  -23.6600
            18  C8y C    17.5700  -20.1600
            19  N1b N    16.3800  -22.2600
            20  N1b N    23.6600  -22.2600
            21  O1a O    16.3800  -19.4600
            22  C4a C    15.1900  -21.5600
            23  C1c C    24.8500  -21.5600
            24  O4a O    13.9300  -22.2600
            25  C1b C    26.0400  -22.2600
            26  C1a C    24.8500  -20.1600
            27  C8y C    27.3000  -21.5600
            28  C8x C    27.3000  -20.1600
            29  C8x C    28.4900  -22.2600
            30  C8x C    28.4900  -19.4600
            31  C8x C    29.6800  -21.5600
            32  C8y C    29.6800  -20.1600
            33  O2a O    30.9400  -19.3900
            34  C1a C    32.1300  -20.0900
            35  O0  O    46.6900  -21.9100
            36  C8y C    20.0200  -21.5600
            37  C8x C    18.8300  -22.2600
            38  C8y C    17.5700  -21.5600
            39  C8y C    17.5700  -20.1600
            40  O1a O    16.3800  -19.4600
            41  C8x C    18.8300  -19.4600
            42  C8x C    20.0200  -20.1600
            43  N1b N    16.3800  -22.2600
            44  C4a C    15.1900  -21.5600
            45  O4a O    13.9300  -22.2600
            46  C1c C    21.2100  -22.2600
            47  C1b C    22.4700  -21.5600
            48  N1b N    23.6600  -22.2600
            49  C1c C    24.8500  -21.5600
            50  C1b C    26.0400  -22.2600
            51  C8y C    27.3000  -21.5600
            52  C8x C    27.3000  -20.1600
            53  C8x C    28.4900  -19.4600
            54  C8y C    29.6800  -20.1600
            55  O2a O    30.9400  -19.3900
            56  C1a C    32.1300  -20.0900
            57  C8x C    29.6800  -21.5600
            58  C8x C    28.4900  -22.2600
            59  C1a C    24.8500  -20.1600
            60  O1a O    21.2100  -23.6600
BOND        59
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     6   7 1
            6     7   8 1
            7     7   9 2
            8    10  11 2
            9    10  12 1
            10   10  13 1
            11   11  14 1
            12   12  15 2
            13   13  16 1
            14   13  17 1
            15   14  18 2
            16   14  19 1
            17   16  20 1
            18   18  21 1
            19   19  22 1
            20   20  23 1
            21   22  24 2
            22   23  25 1
            23   23  26 1
            24   25  27 1
            25   27  28 2
            26   27  29 1
            27   28  30 1
            28   29  31 2
            29   30  32 2
            30   32  33 1
            31   33  34 1
            32   15  18 1
            33   31  32 1
            34   36  37 2
            35   36  42 1
            36   36  46 1
            37   37  38 1
            38   42  41 2
            39   46  47 1
            40   46  60 1
            41   38  39 2
            42   38  43 1
            43   47  48 1
            44   39  40 1
            45   43  44 1
            46   48  49 1
            47   44  45 2
            48   49  50 1
            49   49  59 1
            50   50  51 1
            51   51  52 2
            52   51  58 1
            53   52  53 1
            54   58  57 2
            55   53  54 2
            56   54  55 1
            57   55  56 1
            58   41  39 1
            59   57  54 1
BRACKET     1    12.7400  -24.3600   12.7400  -17.9900
            1    34.3000  -17.9900   34.3000  -24.3600
            1  2
  ORIGINAL  1   10  11  14  18  21  15  12  19  22  24  13  16  20  23  25  27
            1   28  30  32  33  34  31  29  26  17
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58  59  60
///
ENTRY       D05278                      Drug
NAME        Oxagrelate (USAN/INN)
FORMULA     C14H16N2O4
EXACT_MASS  276.111
MOL_WEIGHT  276.2878
EFFICACY    Platelet aggregation inhibitor, Phosphodiesterase inhibitor
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 56611-65-5
            PubChem: 47206985
            LigandBox: D05278
            NIKKAJI: J22.278J
ATOM        20
            1   C8y C    17.3600  -16.4500
            2   C8y C    17.3600  -17.8500
            3   C8y C    18.5724  -18.5500
            4   C8y C    19.7849  -17.8500
            5   C8y C    19.7849  -16.4500
            6   C8x C    18.5724  -15.7500
            7   C8y C    20.9973  -18.5500
            8   N4x N    22.2097  -17.8500
            9   N5x N    22.2097  -16.4500
            10  C8y C    20.9973  -15.7500
            11  O5x O    20.9973  -19.9500
            12  C1a C    16.1476  -15.7500
            13  C1a C    18.5724  -19.9498
            14  C1b C    20.9973  -14.3500
            15  O1a O    22.2118  -13.6488
            16  C7a C    16.1476  -18.5500
            17  O7a O    14.9521  -17.8596
            18  O6a O    16.1475  -19.9498
            19  C1b C    13.7647  -18.5451
            20  C1a C    12.5735  -17.8571
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 2
            13    1  12 1
            14    3  13 1
            15   10  14 1
            16   14  15 1
            17    2  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
///
ENTRY       D05279            Crude     Drug
NAME        Purified shellac (JP18)
SOURCE      Laccifer lacca KERR [TAX:473130]
EFFICACY    Pharmaceutic aid (tablet coating)
DBLINKS     PubChem: 17398266
///
ENTRY       D05280                      Drug
NAME        Oxamarin hydrochloride (USAN);
            Oxamarin dihydrochloride
FORMULA     C22H34N2O4. 2HCl
EXACT_MASS  462.2052
MOL_WEIGHT  463.4382
EFFICACY    Hemostatic
DBLINKS     PubChem: 47206986
            LigandBox: D05280
ATOM        30
            1   C8y C    12.8100  -16.8700
            2   C8y C    12.8100  -18.2700
            3   C8x C    14.0224  -18.9700
            4   C8y C    15.2349  -18.2700
            5   C8y C    15.2349  -16.8700
            6   C8x C    14.0224  -16.1700
            7   C8y C    16.4473  -18.9700
            8   C8x C    17.6597  -18.2700
            9   C8y C    17.6597  -16.8700
            10  O7x O    16.4473  -16.1700
            11  O6a O    18.8573  -16.1785
            12  C1a C    16.4473  -20.3700
            13  O2a O    11.5976  -16.1700
            14  C1b C    10.4021  -16.8604
            15  O2a O    11.5976  -18.9700
            16  C1b C    10.4021  -18.2796
            17  C1b C     9.2147  -18.9651
            18  C1b C     9.2147  -16.1749
            19  N1c N     9.2145  -14.7702
            20  N1c N     9.2145  -20.3698
            21  C1b C     8.0212  -14.0812
            22  C1b C    10.4460  -14.0589
            23  C1a C    11.6512  -14.7546
            24  C1a C     6.8353  -14.7660
            25  C1b C     8.0212  -21.0588
            26  C1b C    10.4460  -21.0811
            27  C1a C     6.8353  -20.3740
            28  C1a C    11.6512  -20.3854
            29  X   Cl   21.7700  -19.0400
            30  X   Cl   21.7700  -19.0400
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   14  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 1
            23   19  22 1
            24   22  23 1
            25   21  24 1
            26   20  25 1
            27   20  26 1
            28   25  27 1
            29   26  28 1
BRACKET     1    20.2300  -19.8800   20.2300  -18.1300
            1    22.6100  -18.1300   22.6100  -19.8800
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D05281                      Drug
NAME        Oxamisole hydrochloride (USAN)
FORMULA     C15H20N2O2. HCl
EXACT_MASS  296.1292
MOL_WEIGHT  296.7924
EFFICACY    Immunomodulator
DBLINKS     CAS: 99258-55-6
            PubChem: 47206987
            LigandBox: D05281
ATOM        20
            1   C1x C    21.0000  -16.1000
            2   C1x C    21.0000  -17.5000
            3   C1x C    19.8100  -18.2000
            4   N1y N    18.6200  -17.5000
            5   C2y C    18.6200  -16.1000
            6   C1z C    19.8100  -15.4000
            7   C1x C    17.2900  -17.9200
            8   C1y C    16.5200  -16.8000
            9   N2x N    17.2900  -15.6800
            10  C8y C    15.1200  -16.8000
            11  C8x C    14.4200  -17.9900
            12  C8x C    13.0200  -17.9900
            13  C8x C    12.3900  -16.8000
            14  C8x C    13.0200  -15.6100
            15  C8x C    14.4200  -15.6100
            16  O2a O    18.8300  -14.2100
            17  O2a O    20.7900  -14.2100
            18  C1a C    22.1900  -14.2100
            19  C1a C    17.4300  -14.2100
            20  X   Cl   24.8500  -16.8700
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 2
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    6  16 1
            19    6  17 1
            20   17  18 1
            21   16  19 1
///
ENTRY       D05282                      Drug
NAME        Sorbitan sesquioleate (JP18/NF/INN);
            Arlacel 83 (TN)
FORMULA     (C18H34O2)3. (C6H14O6)2
EXACT_MASS  1210.9257
MOL_WEIGHT  1211.7276
REMARK      Product (mixture): D05239<JP> D05354<JP>
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     Component of Absorptive ointment [DR:D05354]
INTERACTION  
DBLINKS     CAS: 8007-43-0
            PubChem: 47206988
            LigandBox: D05282
            NIKKAJI: J262.891K
ATOM        84
            1   C1b C    29.8900  -21.2800
            2   C1b C    31.0800  -22.0500
            3   C1b C    28.7000  -22.0500
            4   C2b C    32.3400  -21.2800
            5   C1b C    27.4400  -21.2800
            6   C2b C    33.7400  -21.2800
            7   C1b C    26.2500  -22.0500
            8   C1b C    34.9300  -22.0500
            9   C1b C    25.0600  -21.2800
            10  C1b C    36.1200  -21.2800
            11  C1b C    23.8700  -22.0500
            12  C1b C    37.3800  -22.0500
            13  C6a C    22.6100  -21.2800
            14  C1b C    38.5700  -21.2800
            15  O6a O    21.4200  -22.0500
            16  O6a O    22.6100  -19.8800
            17  C1b C    39.7600  -22.0500
            18  C1b C    40.9500  -21.2800
            19  C1b C    42.2100  -22.0500
            20  C1a C    43.4000  -21.2800
            21  C1b C    22.6100  -16.1000
            22  C1c C    23.8000  -16.8000
            23  O1a O    21.4200  -16.8000
            24  C1c C    24.9900  -16.1000
            25  C1c C    26.1800  -16.8000
            26  C1c C    27.3700  -16.1000
            27  C1b C    28.5600  -16.8000
            28  O1a O    29.7500  -16.1000
            29  O1a O    27.3700  -14.7000
            30  O1a O    24.9900  -14.7000
            31  O1a O    26.1800  -18.2000
            32  O1a O    23.8000  -18.2000
            33  C1b C    29.8900  -21.2800
            34  C1b C    31.0800  -22.0500
            35  C2b C    32.3400  -21.2800
            36  C2b C    33.7400  -21.2800
            37  C1b C    34.9300  -22.0500
            38  C1b C    36.1200  -21.2800
            39  C1b C    37.3800  -22.0500
            40  C1b C    38.5700  -21.2800
            41  C1b C    39.7600  -22.0500
            42  C1b C    40.9500  -21.2800
            43  C1b C    42.2100  -22.0500
            44  C1a C    43.4000  -21.2800
            45  C1b C    28.7000  -22.0500
            46  C1b C    27.4400  -21.2800
            47  C1b C    26.2500  -22.0500
            48  C1b C    25.0600  -21.2800
            49  C1b C    23.8700  -22.0500
            50  C6a C    22.6100  -21.2800
            51  O6a O    21.4200  -22.0500
            52  O6a O    22.6100  -19.8800
            53  C1b C    29.8900  -21.2800
            54  C1b C    31.0800  -22.0500
            55  C2b C    32.3400  -21.2800
            56  C2b C    33.7400  -21.2800
            57  C1b C    34.9300  -22.0500
            58  C1b C    36.1200  -21.2800
            59  C1b C    37.3800  -22.0500
            60  C1b C    38.5700  -21.2800
            61  C1b C    39.7600  -22.0500
            62  C1b C    40.9500  -21.2800
            63  C1b C    42.2100  -22.0500
            64  C1a C    43.4000  -21.2800
            65  C1b C    28.7000  -22.0500
            66  C1b C    27.4400  -21.2800
            67  C1b C    26.2500  -22.0500
            68  C1b C    25.0600  -21.2800
            69  C1b C    23.8700  -22.0500
            70  C6a C    22.6100  -21.2800
            71  O6a O    21.4200  -22.0500
            72  O6a O    22.6100  -19.8800
            73  C1b C    22.6100  -16.1000
            74  C1c C    23.8000  -16.8000
            75  C1c C    24.9900  -16.1000
            76  C1c C    26.1800  -16.8000
            77  C1c C    27.3700  -16.1000
            78  C1b C    28.5600  -16.8000
            79  O1a O    29.7500  -16.1000
            80  O1a O    27.3700  -14.7000
            81  O1a O    26.1800  -18.2000
            82  O1a O    24.9900  -14.7000
            83  O1a O    23.8000  -18.2000
            84  O1a O    21.4200  -16.8000
BOND        79
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   33  34 1
            21   33  45 1
            22   34  35 1
            23   45  46 1
            24   35  36 2
            25   46  47 1
            26   36  37 1
            27   47  48 1
            28   37  38 1
            29   48  49 1
            30   38  39 1
            31   49  50 1
            32   39  40 1
            33   50  51 1
            34   50  52 2
            35   40  41 1
            36   41  42 1
            37   42  43 1
            38   43  44 1
            39   53  54 1
            40   53  65 1
            41   54  55 1
            42   65  66 1
            43   55  56 2
            44   66  67 1
            45   56  57 1
            46   67  68 1
            47   57  58 1
            48   68  69 1
            49   58  59 1
            50   69  70 1
            51   59  60 1
            52   70  71 1
            53   70  72 2
            54   60  61 1
            55   61  62 1
            56   62  63 1
            57   63  64 1
            58   21  22 1
            59   21  23 1
            60   22  24 1
            61   24  25 1
            62   25  26 1
            63   26  27 1
            64   27  28 1
            65   26  29 1 #Down
            66   24  30 1 #Up
            67   25  31 1 #Up
            68   22  32 1 #Up
            69   73  74 1
            70   73  84 1
            71   74  75 1
            72   75  76 1
            73   76  77 1
            74   77  78 1
            75   78  79 1
            76   77  80 1 #Down
            77   75  82 1 #Up
            78   76  81 1 #Up
            79   74  83 1 #Up
BRACKET     1    19.9500  -22.8200   19.9500  -19.1100
            1    45.0800  -19.1100   45.0800  -22.8200
            1  3
  ORIGINAL  1    1   2   4   6   8  10  12  14  17  18  19  20   3   5   7   9
            1   11  13  15  16
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  68  69  70  71  72
            2    19.9500  -18.7600   19.9500  -14.0700
            2    31.0800  -14.0700   31.0800  -18.7600
            2  2
  ORIGINAL  2   21  22  24  25  26  27  28  29  31  30  32  23
  REPEAT    2   73  74  75  76  77  78  79  80  81  82  83  84
///
ENTRY       D05283                      Drug
NAME        Dried sodium carbonate (JP18);
            Sodium carbonate (NF);
            Sodium carbonate, dried
FORMULA     CO3. 2Na
EXACT_MASS  105.9643
MOL_WEIGHT  105.9884
REMARK      Product (mixture): D04113<JP>
EFFICACY    Pharmaceutic aid (alkalizing)
COMMENT     Component of Urologic G in plastic container (TN)
DBLINKS     CAS: 497-19-8
            PubChem: 47206989
            LigandBox: D05283
            NIKKAJI: J405G
ATOM        6
            1   C6a C    15.2600  -13.3700
            2   O6a O    16.4724  -14.0700 #-
            3   O6a O    14.0476  -14.0700 #-
            4   O6a O    15.2600  -11.9700
            5   Z   Na   13.5800  -16.5900 #+
            6   Z   Na   15.8900  -16.5900 #+
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D05284                      Drug
NAME        Oxaprotiline hydrochloride (USAN)
FORMULA     C20H23NO. HCl
EXACT_MASS  329.1546
MOL_WEIGHT  329.8637
CLASS       Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Antidepressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 39022-39-4
            PubChem: 47206990
            LigandBox: D05284
            NIKKAJI: J321.796E
ATOM        23
            1   X   Cl   31.9517  -20.3356
            2   C1x C    26.1158  -19.7080
            3   C1x C    26.1158  -20.8399
            4   C1z C    25.6206  -18.7884
            5   C8y C    24.3471  -19.4957
            6   C8y C    26.8939  -19.4957
            7   C1b C    25.6206  -17.3026
            8   C8y C    24.3471  -20.9107
            9   C8x C    23.1444  -18.7176
            10  C8y C    26.8939  -20.9815
            11  C8x C    28.1674  -18.7884
            12  C1c C    26.8939  -16.5953
            13  C1y C    25.6206  -21.6888
            14  C8x C    23.0737  -21.6181
            15  C8x C    21.8710  -19.4250
            16  C8x C    28.0966  -21.6888
            17  C8x C    29.3701  -19.5665
            18  C1b C    28.0966  -17.3734
            19  C8x C    21.8710  -20.9107
            20  C8x C    29.3701  -20.9815
            21  N1b N    29.3701  -16.6659
            22  C1a C    30.6434  -17.3734
            23  O1a O    26.8713  -15.1891
BOND        25
            1     2   3 1
            2     4   5 1
            3     4   6 1
            4     4   7 1
            5     5   8 1
            6     5   9 2
            7     6  10 2
            8     6  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 2
            12    9  15 1
            13   10  16 1
            14   11  17 2
            15   12  18 1
            16   14  19 1
            17   16  20 2
            18   18  21 1
            19   21  22 1
            20   10  13 1
            21   15  19 2
            22   17  20 1
            23    3  13 1
            24    2   4 1
            25   12  23 1
///
ENTRY       D05285                      Drug
NAME        Oxarbazole (USAN/INN)
FORMULA     C21H19NO4
EXACT_MASS  349.1314
MOL_WEIGHT  349.3799
EFFICACY    Antiasthmatic
COMMENT     leukotriene biosynthesis inhibitor
DBLINKS     CAS: 35578-20-2
            PubChem: 47206991
            LigandBox: D05285
            NIKKAJI: J19.584G
ATOM        26
            1   C8y C     9.3800   -9.7300
            2   C8x C     9.3800  -11.1300
            3   C8x C    10.5924  -11.8300
            4   C8y C    11.8049  -11.1300
            5   C8y C    11.8049   -9.7300
            6   C8x C    10.5924   -9.0300
            7   O2a O     8.1676   -9.0300
            8   C1a C     6.9721   -9.7204
            9   N4y N    13.1364  -11.5626
            10  C8y C    13.9593  -10.5000
            11  C8y C    13.1364   -9.3674
            12  C1x C    15.3516  -10.3536
            13  C1x C    15.9210   -9.0747
            14  C1y C    15.0981   -7.9421
            15  C1x C    13.7058   -8.0884
            16  C6a C    15.6829   -6.6282
            17  O6a O    17.0699   -6.4823
            18  O6a O    14.8692   -5.5087
            19  C5a C    13.1441  -12.9490
            20  O5a O    14.3728  -13.6493
            21  C8y C    11.9470  -13.6491
            22  C8x C    10.7485  -12.9659
            23  C8x C     9.5400  -13.6725
            24  C8x C     9.5477  -15.0725
            25  C8x C    10.7461  -15.7557
            26  C8x C    11.9547  -15.0490
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 2
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   14  16 1
            19   16  17 1
            20   16  18 2
            21    9  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
///
ENTRY       D05286                      Drug
NAME        Simple syrup (JP18);
            Syrup (NF);
            Simple syrup (TN)
REMARK      Therapeutic category: 7142
            Product: D05286<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Simple syrup is solution of White soft sugar [DR:D00025]
DBLINKS     CAS: 68131-37-3
            PubChem: 17398267
///
ENTRY       D05287            Mixture   Drug
NAME        Simple ointment (JP18);
            Simple ointment (TN)
COMPONENT   Yellow beewax [DR:D04968], (Vegetable oil | Soybean oil [DR:D04962])
REMARK      Therapeutic category: 7121
            Product: D05287<JP>
EFFICACY    Pharmaceutic aid (ointment base, oleaginous)
DBLINKS     PubChem: 17398268
///
ENTRY       D05288            Mixture   Drug
NAME        Thianthol (JP18)
COMPONENT   Dimethylthianthrene, Ditoluenedisulfide
EFFICACY    Antifungal
DBLINKS     PubChem: 47206992
///
ENTRY       D05289            Crude     Drug
NAME        Camellia oil (JP18);
            Tsubaki oil (TN)
SOURCE      Camellia japonica [TAX:4443]
REMARK      Product (mixture): D04798<JP>
EFFICACY    Pharmaceutic aid (ointment base)
COMMENT     Camellia japonica (Theaceae) peeled seed fatty oil
DBLINKS     CAS: 68916-73-4
            PubChem: 17398269
///
ENTRY       D05290                      Drug
NAME        Oxetorone fumarate (USAN)
FORMULA     C21H21NO2. C4H4O4
EXACT_MASS  435.1682
MOL_WEIGHT  435.4691
REMARK      ATC code: N02CX06
            Chemical structure group: DG00844
EFFICACY    Analgesic, Antimigraine
DBLINKS     CAS: 34522-46-8
            PubChem: 47206993
            LigandBox: D05290
            NIKKAJI: J244.515H
ATOM        32
            1   C8y C    29.7254  -19.1803
            2   O2x O    28.8617  -20.2818
            3   C1x C    27.4576  -20.3022
            4   C8y C    26.5740  -19.2240
            5   C8y C    29.3913  -17.8077
            6   C8y C    26.8592  -17.8468
            7   C2y C    28.1164  -17.2192
            8   C8x C    31.0725  -19.5749
            9   C8x C    32.0878  -18.6054
            10  C8x C    31.7537  -17.2328
            11  C8x C    30.4066  -16.8382
            12  C2b C    28.1643  -15.7944
            13  C1b C    29.3877  -15.1419
            14  C1b C    30.6007  -15.8977
            15  N1c N    31.8233  -15.2461
            16  C1a C    32.9851  -15.9705
            17  C1a C    31.8715  -13.8297
            18  O2x O    25.6374  -17.1501
            19  C8y C    24.5973  -18.0967
            20  C8y C    25.1761  -19.2381
            21  C8x C    23.1938  -18.0967
            22  C8x C    22.4792  -19.3352
            23  C8x C    23.1616  -20.5162
            24  C8x C    24.5639  -20.5156
            25  C6a C    36.7547  -17.4072
            26  C2b C    37.9690  -18.1112
            27  O6a O    35.5404  -18.1112
            28  O6a O    36.7547  -16.0054
            29  C2b C    39.1890  -17.4072
            30  C6a C    40.4032  -18.1112
            31  O6a O    41.6176  -17.4072
            32  O6a O    40.4032  -19.5130
BOND        34
            1     3   4 1
            2     1   5 1
            3     2   3 1
            4     5   7 1
            5     1   2 1
            6     6   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    5  11 2
            12    7  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18    4   6 2
            19    6  18 1
            20   18  19 1
            21   19  20 1
            22    4  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  20 2
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D05291                      Drug
NAME        Oxfendazole (USP/INN);
            Synanthic [veterinary] (TN)
FORMULA     C15H13N3O3S
EXACT_MASS  315.0678
MOL_WEIGHT  315.347
REMARK      Same as: C21882
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 53716-50-0
            PubChem: 47206994
            LigandBox: D05291
            NIKKAJI: J10.835I
ATOM        22
            1   C8x C     6.3700  -17.3600
            2   C8x C     6.3700  -18.7600
            3   C8x C     7.5824  -19.4600
            4   C8x C     8.7949  -18.7600
            5   C8y C     8.7949  -17.3600
            6   C8x C     7.5824  -16.6600
            7   C8x C    11.2197  -18.7600
            8   C8y C    11.2197  -17.3600
            9   S4a S    10.0073  -16.6600
            10  C8x C    12.4322  -19.4600
            11  C8y C    13.6446  -18.7600
            12  C8y C    13.6446  -17.3600
            13  C8x C    12.4322  -16.6600
            14  N4x N    14.9761  -19.1926
            15  C8y C    15.7990  -18.0600
            16  N5x N    14.9761  -16.9274
            17  O3c O    10.0073  -15.2600
            18  N1b N    17.2200  -18.0600
            19  C7a C    17.9200  -16.8476
            20  O7a O    19.3198  -16.8476
            21  O6a O    17.2296  -15.6521
            22  C1a C    20.0103  -15.6520
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19    9  17 2
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
///
ENTRY       D05292                      Drug
NAME        Oxfenicine (USAN/INN)
FORMULA     C8H9NO3
EXACT_MASS  167.0582
MOL_WEIGHT  167.162
REMARK      Same as: C12323
EFFICACY    Vasodilator, Carnitine palmitoyltransferase inhibitor
TARGET      CPT1 [HSA:1374 1375 126129] [KO:K08765 K19523 K19524]
DBLINKS     CAS: 32462-30-9
            PubChem: 47206995
            ChEBI: 31755
            PDB-CCD: D4P
            LigandBox: D05292
            NIKKAJI: J17.730J
ATOM        12
            1   C8x C    16.2400  -16.2400
            2   C8x C    17.4300  -15.5400
            3   C8y C    18.6200  -16.2400
            4   C8x C    18.6200  -17.5700
            5   C8x C    17.4300  -18.2700
            6   C8y C    16.2400  -17.6400
            7   O1a O    15.0500  -18.3400
            8   C1c C    19.8800  -15.4700
            9   C6a C    21.0700  -16.1700
            10  N1a N    19.8800  -14.0700
            11  O6a O    22.2600  -15.4700
            12  O6a O    21.0700  -17.5700
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     3   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     8  10 1 #Down
            9     4   5 1
            10    9  11 1
            11    5   6 2
            12    9  12 2
///
ENTRY       D05293                      Drug
NAME        Oxibendazole (USAN/INN);
            Anthelcide EQ (TN)
FORMULA     C12H15N3O3
EXACT_MASS  249.1113
MOL_WEIGHT  249.2658
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 20559-55-1
            PubChem: 47206996
            LigandBox: D05293
            NIKKAJI: J10.991F
ATOM        18
            1   C8y C    16.6577  -17.4035
            2   C8x C    16.6577  -16.0002
            3   C8x C    17.8731  -18.1051
            4   C8y C    19.0883  -17.4035
            5   C8y C    19.0883  -16.0002
            6   C8x C    17.8731  -15.2985
            7   N5x N    20.4229  -17.8371
            8   C8y C    21.2478  -16.7019
            9   N4x N    20.4229  -15.5666
            10  N1b N    22.6721  -16.7019
            11  O2a O    15.4284  -18.1135
            12  C1b C    14.2142  -17.4129
            13  C1b C    13.0331  -18.0950
            14  C1a C    11.8351  -17.4034
            15  C7a C    23.3863  -17.9388
            16  O7a O    24.7799  -17.9386
            17  O6a O    22.6929  -19.1398
            18  C1a C    25.4721  -19.1369
BOND        19
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
///
ENTRY       D05294                      Drug
NAME        Oxidopamine (USAN/INN)
FORMULA     C8H11NO3
EXACT_MASS  169.0739
MOL_WEIGHT  169.1778
EFFICACY    Inducer (parkinsonism)
COMMENT     Neurotoxin
            Adrenergic (ophthalmic)
DBLINKS     CAS: 1199-18-4
            PubChem: 47206997
            ChEBI: 78741
            LigandBox: D05294
            NIKKAJI: J126K
ATOM        12
            1   C8y C    25.2000  -20.4400
            2   C8y C    25.2000  -21.8400
            3   C8x C    26.3900  -22.5400
            4   C8y C    27.6500  -21.8400
            5   C8y C    27.6500  -20.4400
            6   C8x C    26.3900  -19.7400
            7   O1a O    24.0100  -19.7400
            8   O1a O    24.0100  -22.5400
            9   C1b C    28.8400  -19.7400
            10  C1b C    30.0300  -20.4400
            11  N1a N    31.2200  -19.7400
            12  O1a O    28.8400  -22.5400
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12    4  12 1
///
ENTRY       D05295                      Drug
NAME        Smallpox vaccine (USP)
REMARK      ATC code: J07BX01
            Product: D05295<US>
EFFICACY    Active immunization (smallpox)
DBLINKS     PubChem: 17398270
///
ENTRY       D05296                      Drug
NAME        Oxidronic acid (USAN)
FORMULA     CH6O7P2
EXACT_MASS  191.9589
MOL_WEIGHT  192.0017
EFFICACY    Regulator (calcium)
DBLINKS     CAS: 15468-10-7
            PubChem: 47206998
            LigandBox: D05296
            NIKKAJI: J8.564B
ATOM        10
            1   C1c C    25.1115  -17.0235
            2   P1b P    23.7389  -17.0178
            3   P1b P    26.4506  -17.0235
            4   O1c O    23.7389  -18.4439
            5   O1c O    22.3466  -16.9681
            6   O1c O    23.7389  -15.5921
            7   O1c O    26.4394  -18.4439
            8   O1c O    27.8037  -16.9905
            9   O1c O    26.4506  -15.5921
            10  O1a O    25.1115  -18.4235
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     1  10 1
///
ENTRY       D05297                      Drug
NAME        Corn starch (JP18);
            Starch, corn (NF);
            Corn starch (TN)
REMARK      Therapeutic category: 7112
            Product: D05297<JP>
EFFICACY    Pharmaceutic aid (vehicle)
DBLINKS     CAS: 9005-25-8
            PubChem: 17398271
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
///
ENTRY       D05298                      Drug
NAME        Oxifungin hydrochloride (USAN)
FORMULA     C13H12N4O. HCl
EXACT_MASS  276.0778
MOL_WEIGHT  276.7215
EFFICACY    Antifungal
DBLINKS     CAS: 55242-74-5
            PubChem: 47206999
            LigandBox: D05298
            NIKKAJI: J244.450J
ATOM        19
            1   C8x C    12.9500  -17.7800
            2   N5x N    12.9500  -19.1800
            3   C8x C    14.1624  -19.8800
            4   C8y C    15.3749  -19.1800
            5   C8y C    15.3749  -17.7800
            6   C8x C    14.1624  -17.0800
            7   N5x N    16.5873  -19.8800
            8   C8y C    17.7997  -19.1800
            9   N4x N    17.7997  -17.7800
            10  N4x N    16.5873  -17.0800
            11  C1b C    18.9973  -19.8715
            12  O2a O    20.1856  -19.1855
            13  C8y C    21.3764  -19.8731
            14  C8x C    21.3764  -21.2798
            15  C8x C    22.5888  -21.9798
            16  C8x C    23.8012  -21.2798
            17  C8x C    23.8012  -19.8732
            18  C8x C    22.5888  -19.1731
            19  X   Cl   26.1800  -20.0900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
///
ENTRY       D05299                      Drug
NAME        Oxilorphan (USAN/INN)
FORMULA     C20H27NO2
EXACT_MASS  313.2042
MOL_WEIGHT  313.4339
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
EFFICACY    Narcotic antagonist
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 42281-59-4
            PubChem: 47207000
            LigandBox: D05299
            NIKKAJI: J16.433J
ATOM        23
            1   C8y C    28.7000  -14.4900
            2   C8x C    28.7000  -15.8200
            3   C8y C    29.8900  -16.5200
            4   C8y C    31.0800  -15.8200
            5   C8x C    31.0800  -14.4900
            6   C8x C    29.8900  -13.7900
            7   O1a O    27.5800  -13.7900
            8   C1z C    29.8900  -17.8500
            9   C1z C    31.0800  -18.5500
            10  C1y C    32.2700  -17.8500
            11  C1x C    32.2700  -16.5200
            12  C1x C    28.7000  -18.5500
            13  C1x C    28.7000  -19.9500
            14  C1x C    29.8900  -20.5800
            15  C1x C    31.0800  -19.9500
            16  N1y N    33.4600  -18.5500
            17  C1x C    31.0800  -17.2200
            18  C1x C    33.4600  -17.2200
            19  O1a O    32.1300  -19.5300
            20  C1b C    34.8600  -18.5500
            21  C1y C    35.5600  -19.8100
            22  C1x C    36.6921  -20.4181
            23  C1x C    35.5691  -21.1307
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    4  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    9  15 1
            18   10  16 1 #Up
            19    8  17 1 #Up
            20   16  18 1
            21   17  18 1
            22    9  19 1 #Up
            23   16  20 1
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
///
ENTRY       D05300                      Drug
NAME        Oximonam (USAN/INN)
FORMULA     C12H15N5O6S
EXACT_MASS  357.0743
MOL_WEIGHT  357.3424
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01263
EFFICACY    Antibacterial
COMMENT     beta-Lactam, monobactam
TARGET      penicillin binding protein
DBLINKS     CAS: 90898-90-1
            PubChem: 47207001
            LigandBox: D05300
            NIKKAJI: J393.322I
ATOM        24
            1   C2c C    12.8100  -20.6500
            2   C5a C    14.0000  -21.3500
            3   C8y C    11.6200  -21.3500
            4   N1b N    15.1900  -20.6500
            5   O5a O    14.0000  -22.7500
            6   C1y C    16.3800  -21.3500
            7   N2b N    12.8100  -19.2500
            8   O2a O    14.0000  -18.5500
            9   C1a C    14.0000  -17.1500
            10  C8x C    10.5000  -20.5800
            11  S2x S     9.3800  -21.3500
            12  C8y C     9.8000  -22.6800
            13  N5x N    11.2000  -22.6800
            14  N1a N     8.9600  -23.8000
            15  C5x C    16.3800  -22.7500
            16  N1y N    17.7800  -22.7500
            17  C1y C    17.7800  -21.3500
            18  O5x O    15.4000  -23.7300
            19  C1a C    18.7600  -20.3700
            20  O2a O    18.9700  -23.4500
            21  C1b C    20.1600  -22.7500
            22  C6a C    21.3500  -23.4500
            23  O6a O    22.5400  -22.7500
            24  O6a O    21.3500  -24.8500
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     6   4 1 #Up
            6     1   7 2
            7     7   8 1
            8     8   9 1
            9     3  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13    3  13 1
            14   12  14 1
            15    6  15 1
            16   15  16 1
            17   16  17 1
            18    6  17 1
            19   15  18 2
            20   17  19 1 #Down
            21   16  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
///
ENTRY       D05301            Crude     Drug
NAME        Lard (JP18);
            Lard oil (TN)
SOURCE      Sus scrofa domesticus [TAX:9825]
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 61789-99-9
            PubChem: 17398272
///
ENTRY       D05302                      Drug
NAME        Oximonam sodium (USAN)
FORMULA     C12H14N5O6S. Na
EXACT_MASS  379.0562
MOL_WEIGHT  379.3242
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01263
EFFICACY    Antibacterial
COMMENT     beta-Lactam, monobactam
TARGET      penicillin binding protein
DBLINKS     CAS: 90849-08-4
            PubChem: 47207002
            LigandBox: D05302
ATOM        25
            1   Z   Na   20.9524  -16.4193 #+
            2   C2c C    11.4800  -16.6600
            3   C5a C    12.6700  -17.3600
            4   C8y C    10.2200  -17.3600
            5   N1b N    13.8600  -16.6600
            6   O5a O    12.6700  -18.7600
            7   C1y C    15.0500  -17.3600
            8   N2b N    11.4800  -15.1900
            9   O2a O    12.6700  -14.4900
            10  C1a C    12.6700  -13.0900
            11  C8x C     9.1000  -16.5200
            12  S2x S     7.9800  -17.3600
            13  C8y C     8.4000  -18.6900
            14  N5x N     9.8000  -18.6900
            15  N1a N     7.5600  -19.8100
            16  C5x C    15.0500  -18.7600
            17  N1y N    16.4500  -18.7600
            18  C1y C    16.4500  -17.3600
            19  O5x O    14.0700  -19.7400
            20  C1a C    17.4300  -16.3100
            21  O2a O    17.6400  -19.4600
            22  C1b C    18.8300  -18.7600
            23  C6a C    20.0900  -19.4600
            24  O6a O    21.2800  -18.7600 #-
            25  O6a O    20.0900  -20.8600
BOND        25
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 2
            5     7   5 1 #Up
            6     2   8 2
            7     8   9 1
            8     9  10 1
            9     4  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 2
            13    4  14 1
            14   13  15 1
            15    7  16 1
            16   16  17 1
            17   17  18 1
            18    7  18 1
            19   16  19 2
            20   18  20 1 #Down
            21   17  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
///
ENTRY       D05303                      Drug
NAME        Oxiramide (USAN/INN)
FORMULA     C25H34N2O2
EXACT_MASS  394.262
MOL_WEIGHT  394.5497
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 13958-40-2
            PubChem: 47207003
            LigandBox: D05303
            NIKKAJI: J8.467K
ATOM        29
            1   C8x C    19.0080  -17.7477
            2   C8x C    19.0080  -19.1511
            3   C8x C    20.2233  -19.8528
            4   C8x C    21.4388  -19.1511
            5   C8y C    21.4388  -17.7477
            6   C8x C    20.2233  -17.0459
            7   O2a O    22.6794  -17.0459
            8   C1c C    23.8948  -17.7477
            9   C5a C    25.1102  -17.0459
            10  N1b N    26.3255  -17.7477
            11  C1b C    27.5410  -17.0459
            12  C1b C    28.7563  -17.7477
            13  C8y C    23.8948  -19.1509
            14  C8x C    22.6983  -19.8418
            15  C8x C    22.6985  -21.2453
            16  C8x C    23.9140  -21.9468
            17  C8x C    25.1105  -21.2558
            18  C8x C    25.1103  -19.8524
            19  O5a O    25.1102  -15.6329
            20  C1b C    29.9671  -17.0486
            21  C1b C    31.1531  -17.7335
            22  N1y N    32.3480  -17.0434
            23  C1y C    33.5386  -17.7308
            24  C1x C    34.7530  -17.0296
            25  C1x C    34.7530  -15.6273
            26  C1x C    33.5625  -14.9400
            27  C1y C    32.3480  -15.6411
            28  C1a C    31.1098  -14.9259
            29  C1a C    33.5386  -19.1385
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   13  18 1
            19    8  13 1
            20    9  19 2
            21   12  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 1 #Down
            31   23  29 1 #Down
///
ENTRY       D05304                      Drug
NAME        Petrolatum, white (USP);
            White petrolatum (JP18);
            Moroline (TN)
REMARK      Therapeutic category: 7121
            Product: D05304<JP>
            Product (mixture): D05239<JP> D05332<JP> D05354<JP>
EFFICACY    Pharmaceutic aid (ointment base, oleaginous), Protectant (topical)
COMMENT     Component of White oinment [DR:D05239], Absorptive ointment [DR:D05354], Duratears ointment (TN), Lacri-Lube NP (TN), Refresh PM (TN), Hydrophilic petrolatum [DR:D05332], Vusion (TN)
DBLINKS     CAS: 8009-03-8
            PubChem: 17398273
///
ENTRY       D05305                      Drug
NAME        Oxisuran (USAN/INN)
FORMULA     C8H9NO2S
EXACT_MASS  183.0354
MOL_WEIGHT  183.2276
EFFICACY    Antineoplastic
DBLINKS     CAS: 27302-90-5
            PubChem: 47207004
            LigandBox: D05305
            NIKKAJI: J10.722K
ATOM        12
            1   C8x C    12.4600  -14.8400
            2   C8x C    12.4600  -16.2400
            3   C8x C    13.6724  -16.9400
            4   C8x C    14.8849  -16.2400
            5   C8y C    14.8849  -14.8400
            6   N5x N    13.6724  -14.1400
            7   C5a C    16.1160  -14.1290
            8   C1b C    17.3212  -14.8247
            9   O5a O    16.1157  -12.7401
            10  S4a S    18.5035  -14.1419
            11  C1a C    19.6975  -14.8312
            12  O3c O    18.5035  -12.7402
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       D05306                      Drug
NAME        Oxmetidine hydrochloride (USAN)
FORMULA     C19H21N5O3S. 2HCl
EXACT_MASS  471.0899
MOL_WEIGHT  472.3886
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      Chemical structure group: DG01225
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 63204-23-9
            PubChem: 47207005
            LigandBox: D05306
            NIKKAJI: J245.024K
ATOM        30
            1   X   Cl   40.2718  -19.8518
            2   N5x N    32.9700  -15.9600
            3   C8y C    32.9700  -17.3600
            4   N4x N    34.1824  -18.0600
            5   C8x C    35.3949  -17.3600
            6   C8y C    35.3949  -15.9600
            7   C8y C    34.1824  -15.2600
            8   C8y C    37.8197  -15.9600
            9   C1b C    36.6073  -15.2600
            10  C8x C    37.8197  -17.3599
            11  C8x C    39.0322  -18.0599
            12  C8y C    40.2446  -17.3600
            13  C8y C    40.2446  -15.9600
            14  O2x O    41.5761  -17.7926
            15  C1x C    42.3990  -16.6600
            16  O2x O    41.5761  -15.5274
            17  C8x C    39.0322  -15.2600
            18  N1b N    31.7576  -18.0600
            19  C1b C    30.5451  -17.3600
            20  C1b C    29.3327  -18.0600
            21  S2a S    28.1203  -17.3600
            22  C1b C    26.9078  -18.0600
            23  C8y C    25.6954  -17.3600
            24  O5x O    34.1824  -13.8602
            25  N5x N    25.6954  -15.9600
            26  C8x C    24.3639  -15.5274
            27  N4x N    23.5410  -16.6600
            28  C8y C    24.3639  -17.7926
            29  C1a C    23.9346  -19.1138
            30  X   Cl   40.2718  -19.8518
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     8   9 1
            8     6   9 1
            9     8  10 2
            10   10  11 1
            11   12  13 1
            12   12  14 1
            13   14  15 1
            14   15  16 1
            15   13  16 1
            16   11  12 2
            17   13  17 2
            18    8  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25    7  24 2
            26   23  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 1
            30   23  28 2
            31   28  29 1
BRACKET     1    38.6400  -20.5100   38.6400  -19.1800
            1    41.1600  -19.1800   41.1600  -20.5100
            1  2
  ORIGINAL  1    1
  REPEAT    1   30
///
ENTRY       D05307                      Drug
NAME        Oxmetidine mesylate (USAN)
FORMULA     C19H21N5O3S. (CH4SO3)2
EXACT_MASS  591.1127
MOL_WEIGHT  591.6781
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      Chemical structure group: DG01225
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 84455-52-7
            PubChem: 47207006
            LigandBox: D05307
ATOM        38
            1   O1d O    42.3007  -16.1242
            2   S4a S    42.3007  -17.5211
            3   C1a C    40.9039  -17.5211
            4   O1d O    43.6976  -17.5211
            5   O1d O    42.3007  -18.9179
            6   N5x N    36.6100  -12.5300
            7   C8y C    36.6100  -13.9300
            8   N4x N    37.8000  -14.6300
            9   C8x C    39.0600  -13.9300
            10  C8y C    39.0600  -12.5300
            11  C8y C    37.8000  -11.8300
            12  C8y C    41.4400  -12.5300
            13  C1b C    40.2500  -11.8300
            14  C8x C    41.4400  -13.9300
            15  C8x C    42.7000  -14.6300
            16  C8y C    43.8900  -13.9300
            17  C8y C    43.8900  -12.5300
            18  O2x O    45.2200  -14.3500
            19  C1x C    46.0600  -13.2300
            20  O2x O    45.2200  -12.1100
            21  C8x C    42.7000  -11.8300
            22  N1b N    35.4200  -14.6300
            23  C1b C    34.1600  -13.9300
            24  C1b C    32.9700  -14.6300
            25  S2a S    31.7800  -13.9300
            26  C1b C    30.5200  -14.6300
            27  C8y C    29.3300  -13.9300
            28  O5x O    37.8000  -10.4300
            29  N5x N    29.3300  -12.5300
            30  C8x C    28.0000  -12.1100
            31  N4x N    27.1600  -13.2300
            32  C8y C    28.0000  -14.3500
            33  C1a C    27.5800  -15.6800
            34  O1d O    42.3007  -16.1242
            35  S4a S    42.3007  -17.5211
            36  C1a C    40.9039  -17.5211
            37  O1d O    43.6976  -17.5211
            38  O1d O    42.3007  -18.9179
BOND        39
            1     6   7 2
            2     7   8 1
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6     6  11 1
            7    12  13 1
            8    10  13 1
            9    12  14 2
            10   14  15 1
            11   16  17 1
            12   16  18 1
            13   18  19 1
            14   19  20 1
            15   17  20 1
            16   15  16 2
            17   17  21 2
            18   12  21 1
            19    7  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   11  28 2
            26   27  29 1
            27   29  30 2
            28   30  31 1
            29   31  32 1
            30   27  32 2
            31   32  33 1
            32    1   2 2
            33    2   3 1
            34    2   4 1
            35    2   5 2
            36   34  35 2
            37   35  36 1
            38   35  37 1
            39   35  38 2
BRACKET     1    39.0600  -19.2500   39.0600  -15.6100
            1    45.1500  -15.6100   45.1500  -19.2500
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   34  35  36  37  38
///
ENTRY       D05308                      Drug
NAME        Oxogestone phenpropionate (USAN)
FORMULA     C29H38O3
EXACT_MASS  434.2821
MOL_WEIGHT  434.6102
EFFICACY    Contraceptive
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 16915-80-3
            PubChem: 47207007
            ChEBI: 177423
            LigandBox: D05308
            NIKKAJI: J9.060C
ATOM        32
            1   C1x C    24.6939  -19.4366
            2   C5x C    24.6939  -20.8348
            3   C2x C    25.9047  -21.5338
            4   C2y C    27.1156  -20.8348
            5   C1y C    27.1156  -19.4366
            6   C1x C    25.9047  -18.7375
            7   C1x C    28.3264  -21.5338
            8   C1x C    29.5372  -20.8348
            9   C1y C    29.5372  -19.4366
            10  C1y C    28.3264  -18.7375
            11  C1y C    30.7481  -18.7375
            12  C1z C    30.7481  -17.3394
            13  C1x C    29.5372  -16.6403
            14  C1x C    28.3264  -17.3394
            15  O5x O    23.4831  -21.5338
            16  C1a C    30.7481  -15.9412
            17  C1x C    33.1730  -18.7375
            18  C1x C    33.1730  -17.3394
            19  C1y C    31.9605  -16.6394
            20  C1c C    31.9605  -15.2394
            21  O7a O    33.1856  -14.5317
            22  C1a C    30.7790  -14.5575
            23  C7a C    34.4061  -15.2357
            24  C1b C    35.6325  -14.5265
            25  O6a O    34.4063  -16.6596
            26  C1b C    36.8579  -15.2325
            27  C8y C    38.0811  -14.5243
            28  C8x C    39.2786  -15.2134
            29  C8x C    40.4900  -14.5116
            30  C8x C    40.4880  -13.1116
            31  C8x C    39.2905  -12.4226
            32  C8x C    38.0791  -13.1243
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1
            24   20  21 1 #Up
            25   20  22 1
            26   21  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
///
ENTRY       D05309                      Drug
NAME        Oxybenzone (USP/INN);
            Uvinul 40 (TN)
FORMULA     C14H12O3
EXACT_MASS  228.0786
MOL_WEIGHT  228.2433
REMARK      Same as: C14285
EFFICACY    Ultraviolet screen
COMMENT     Component of Shade uvaguard (TN)
DBLINKS     CAS: 131-57-7
            PubChem: 47207008
            ChEBI: 34283
            LigandBox: D05309
            NIKKAJI: J5.562J
ATOM        17
            1   C8x C    28.7804  -19.1324
            2   C8x C    22.7048  -17.0373
            3   C8x C    29.9676  -18.4340
            4   C8y C    22.7048  -18.4340
            5   C8x C    27.5233  -18.4340
            6   C8x C    23.8920  -16.3389
            7   C8x C    29.9676  -17.0373
            8   C8x C    23.9618  -19.1324
            9   C8y C    27.5233  -17.0373
            10  C8y C    25.1490  -17.0373
            11  C8x C    28.7804  -16.3389
            12  C8y C    25.1490  -18.4340
            13  C5a C    26.3362  -16.3389
            14  O5a O    26.3362  -14.9422
            15  O1a O    26.3449  -19.1179
            16  O2a O    21.4915  -19.1482
            17  C1a C    20.2601  -18.4512
BOND        18
            1     1   3 2
            2     1   5 1
            3     2   4 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 2
            8     6  10 2
            9     7  11 2
            10    8  12 2
            11    9  11 1
            12    9  13 1
            13   10  12 1
            14   10  13 1
            15   13  14 2
            16   12  15 1
            17    4  16 1
            18   16  17 1
///
ENTRY       D05310                      Drug
NAME        Oxychlorosene (USAN)
REMARK      Chemical structure group: DG02897
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 8031-14-9
            PubChem: 47207009
///
ENTRY       D05311                      Drug
NAME        Oxychlorosene sodium (USAN);
            Clorpactin WCS-90 (TN)
REMARK      Chemical structure group: DG02897
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 52906-84-0
            PubChem: 47207010
///
ENTRY       D05312                      Drug
NAME        Oxycodone (USAN/INN)
FORMULA     C18H21NO4
EXACT_MASS  315.1471
MOL_WEIGHT  315.3636
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08018
            ATC code: N02AA05
            Chemical structure group: DG00813
            Product (DG00813): D00847<US> D05462<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 76-42-6
            PubChem: 47207011
            ChEBI: 7852
            LigandBox: D05312
            NIKKAJI: J9.316E
ATOM        23
            1   C1z C    23.8762  -18.4036
            2   C8y C    23.8702  -17.0454
            3   C1z C    25.0479  -19.0741
            4   C1y C    22.7161  -19.0858
            5   C8y C    22.6985  -16.3692
            6   C8y C    25.0420  -16.3692
            7   C1y C    26.2139  -18.3862
            8   C1x C    25.0536  -20.4149
            9   O1a O    26.2139  -20.0187
            10  O2x O    22.0106  -17.7452
            11  C5x C    22.7219  -20.4265
            12  C8y C    22.6985  -15.0168
            13  C1x C    26.2139  -17.0395
            14  C8x C    25.0420  -15.0168
            15  N1y N    27.3797  -19.0624
            16  C1x C    23.8936  -21.0970
            17  O5x O    21.5385  -21.0911
            18  C8x C    23.8702  -14.3406
            19  O2a O    21.5211  -14.3406
            20  C1a C    28.7321  -19.0624
            21  C1x C    27.3797  -17.7324
            22  C1x C    25.0886  -17.7036
            23  C1a C    20.2830  -15.0594
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1
///
ENTRY       D05313                      Drug
NAME        Japanese encephalitis vaccine (JAN);
            Freeze-dried japanese encephalitis vaccine (JAN);
            Ixiaro (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BA02
            Product: D05313<JP/US>
EFFICACY    Active immunization (Japanese encephalitis)
INTERACTION  
DBLINKS     PubChem: 17398274
///
ENTRY       D05315                      Drug
NAME        Oxygen 93 percent (USP)
REMARK      ATC code: V03AN01
            Chemical structure group: DG01164
            Product (DG01164): D00003<JP/US>
EFFICACY    Medical gases
DBLINKS     PubChem: 47207013
///
ENTRY       D05316                      Drug
NAME        Tetanus toxoid adsorbed (USP);
            Adsorbed tetanus toxoid (JP18)
REMARK      Therapeutic category: 6322
            ATC code: J07AM01
            Chemical structure group: DG00673
            Product (DG00673): D05316<JP>
EFFICACY    Toxoid
COMMENT     Component of Diphtheria and Tetanus Toxoids and Acellular Pertussis Vaccine Adsorbed
DBLINKS     PubChem: 17398275
///
ENTRY       D05317                      Drug
NAME        Freeze-dried habu antivenom, equine (JP18)
REMARK      Therapeutic category: 6331
            Product: D05317<JP>
EFFICACY    Antitoxin
DBLINKS     PubChem: 17398276
///
ENTRY       D05318                      Drug
NAME        Potato starch (JP18);
            Starch, potato (NF);
            Potato starch (TN)
REMARK      Therapeutic category: 7112
            Product: D05318<JP>
            Product (mixture): D04797<JP>
EFFICACY    Pharmaceutic aid (vehicle)
DBLINKS     CAS: 9005-25-8
            PubChem: 17398277
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
///
ENTRY       D05319                      Drug
NAME        Oxyphenbutazone hydrate;
            Tandearil (TN)
FORMULA     C19H20N2O3. H2O
EXACT_MASS  342.158
MOL_WEIGHT  342.389
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      ATC code: M01AA03 M02AA04 S01BC02
            Chemical structure group: DG00746
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
COMMENT     NSAIDs
            Pyrazolone derivative, phenylbutazone type
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 7081-38-1
            PubChem: 47207014
            ChEBI: 76259
            LigandBox: D05319
ATOM        25
            1   C1y C    33.5111  -17.1748
            2   C1b C    34.9131  -17.1748
            3   C5x C    32.6698  -16.0531
            4   N1y N    31.3614  -16.4738
            5   N1y N    31.3614  -17.8758
            6   C5x C    32.6698  -18.2964
            7   O5x O    33.1373  -19.6050
            8   O5x O    33.1373  -14.7445
            9   C8y C    27.7161  -14.3706
            10  C8x C    27.7161  -15.7728
            11  C8x C    28.9311  -16.4738
            12  C8y C    30.1462  -15.7728
            13  C8x C    30.1462  -14.3706
            14  C8x C    28.9311  -13.6696
            15  C8x C    27.7161  -18.5768
            16  C8x C    27.7161  -19.9789
            17  C8x C    28.9311  -20.6799
            18  C8x C    30.1462  -19.9789
            19  C8y C    30.1462  -18.5768
            20  C8x C    28.9311  -17.8758
            21  C1b C    35.6142  -15.9606
            22  C1b C    37.0162  -15.9606
            23  C1a C    37.7177  -14.7457
            24  O1a O    26.4859  -13.6605
            25  O0  O    40.2500  -18.7600
BOND        26
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
            26    9  24 1
///
ENTRY       D05320                      Drug
NAME        Oxyphenisatin acetate (USAN);
            Isocrin (TN)
FORMULA     C24H19NO5
EXACT_MASS  401.1263
MOL_WEIGHT  401.4114
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AB01
            Chemical structure group: DG00068
EFFICACY    Laxative
INTERACTION  
DBLINKS     CAS: 115-33-3
            PubChem: 47207015
            LigandBox: D05320
            NIKKAJI: J5.138A
ATOM        30
            1   C8x C    28.4989  -18.2088
            2   C8y C    28.4989  -19.5975
            3   C8x C    29.7015  -20.2918
            4   C8x C    30.9042  -19.5975
            5   C8y C    30.9042  -18.2088
            6   C8x C    29.7015  -17.5144
            7   C8x C    33.3094  -19.5975
            8   C8y C    33.3094  -18.2088
            9   C1z C    32.1068  -17.5144
            10  C8x C    34.5121  -20.2918
            11  C8y C    35.7147  -19.5975
            12  C8x C    35.7147  -18.2088
            13  C8x C    34.5121  -17.5144
            14  C5x C    33.2290  -16.3495
            15  N1x N    32.7977  -15.0295
            16  C8y C    31.4090  -15.0317
            17  C8y C    30.9821  -16.3531
            18  O7a O    27.2963  -20.2918
            19  O7a O    36.9214  -20.2941
            20  C7a C    38.1092  -19.6082
            21  C1a C    39.2860  -20.2876
            22  O6a O    38.1093  -18.2091
            23  C7a C    26.1105  -19.6070
            24  C1a C    24.9327  -20.2870
            25  O6a O    26.1104  -18.2091
            26  C8x C    30.7071  -13.8203
            27  O5x O    34.6290  -16.3495
            28  C8x C    29.3304  -13.8220
            29  C8x C    28.6455  -15.1512
            30  C8x C    29.3296  -16.4027
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20    2  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   18  23 1
            26   23  24 1
            27   23  25 2
            28   16  26 2
            29   14  27 2
            30   26  28 1
            31   28  29 2
            32   29  30 1
            33   30  17 2
///
ENTRY       D05321                      Drug
NAME        Oxyquinoline (USAN)
FORMULA     C9H7NO
EXACT_MASS  145.0528
MOL_WEIGHT  145.158
REMARK      Same as: C19434
            ATC code: A01AB07 D08AH03 G01AC30 R02AA14
            Chemical structure group: DG00002
EFFICACY    Disinfectant
COMMENT     Quinoline derivative
DBLINKS     CAS: 148-24-3
            PubChem: 47207016
            ChEBI: 48981
            PDB-CCD: HQY
            LigandBox: D05321
            NIKKAJI: J2.960B
ATOM        11
            1   C8x C    20.3602  -17.1927
            2   C8x C    20.3602  -18.5998
            3   C8x C    21.5826  -19.3068
            4   C8y C    21.5826  -16.4926
            5   C8y C    22.8211  -17.1927
            6   C8y C    22.7919  -18.5998
            7   C8x C    24.0084  -19.3119
            8   C8x C    25.2309  -18.6101
            9   C8x C    25.1900  -17.2030
            10  N5x N    24.0204  -16.4979
            11  O1a O    21.5843  -15.1326
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    5   4 2
            11    4  11 1
            12    4   1 1
///
ENTRY       D05322                      Drug
NAME        Oxytetracycline calcium (USP);
            Terramycin (TN)
FORMULA     C22H22N2O9. Ca
EXACT_MASS  498.0951
MOL_WEIGHT  498.4961
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: D06AA03 G01AA07 J01AA06 S01AA04
            Chemical structure group: DG00397
            Product (DG00397): D01596<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 15251-48-6
            PubChem: 47207017
            LigandBox: D05322
            NIKKAJI: J220.544K
ATOM        34
            1   C1y C    23.3688  -17.1859
            2   C1z C    23.3455  -18.5596
            3   C1y C    22.1872  -16.4874
            4   C1y C    24.5678  -16.5107
            5   C2y C    22.1579  -19.2348
            6   C5x C    24.5271  -19.2640
            7   O1a O    23.3338  -19.9275
            8   C1y C    20.9823  -17.1626
            9   O1a O    22.1755  -14.8222
            10  C2y C    25.7436  -17.2151
            11  N1c N    24.5853  -15.1370
            12  C2y C    20.9706  -18.5363
            13  O1a O    22.2163  -20.6143
            14  C2y C    25.7260  -18.5945
            15  O5x O    24.5037  -20.6376
            16  C1z C    19.7948  -16.4640
            17  O1a O    26.9542  -16.5456 #-
            18  C1a C    25.7901  -14.4618
            19  C1a C    24.5970  -13.4723
            20  C5x C    19.7831  -19.2231
            21  C5a C    26.9135  -19.2988
            22  C8y C    18.5958  -17.1509
            23  C1a C    19.8007  -14.6708
            24  C8y C    18.5899  -18.5305
            25  O5x O    19.7774  -20.6027
            26  N1a N    28.1125  -18.6294
            27  O5a O    26.8901  -20.6783
            28  C8x C    17.4025  -16.4640
            29  C8y C    17.4025  -19.2174
            30  C8x C    16.2094  -17.1509
            31  C8x C    16.2094  -18.5305
            32  O1a O    17.4083  -20.5968 #-
            33  O1a O    18.5830  -15.7644
            34  Z   Ca   31.2200  -17.0100 #2+
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up
///
ENTRY       D05323                      Drug
NAME        Ozolinone (USAN)
FORMULA     C11H16N2O3S
EXACT_MASS  256.0882
MOL_WEIGHT  256.3213
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
EFFICACY    Diuretic
COMMENT     loop diuretic
INTERACTION  
DBLINKS     CAS: 56784-39-5
            PubChem: 47207018
            LigandBox: D05323
            NIKKAJI: J209.349I
ATOM        17
            1   C2y C    21.2100  -23.1700
            2   N1y N    21.2100  -24.5700
            3   C5x C    22.5400  -24.9900
            4   C1y C    23.3800  -23.8700
            5   S2x S    22.5400  -22.7500
            6   N1y N    24.7800  -23.8700
            7   C1x C    25.4800  -25.0600
            8   C1x C    26.8800  -25.0600
            9   C1x C    27.5800  -23.8700
            10  C1x C    26.8800  -22.6800
            11  C1x C    25.4800  -22.6800
            12  O5x O    22.9600  -26.3200
            13  C1a C    20.0900  -25.4100
            14  C2b C    20.0200  -22.4700
            15  C6a C    20.0200  -21.0700
            16  O6a O    21.2100  -20.3700
            17  O6a O    18.8300  -20.3700
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13    3  12 2
            14    2  13 1
            15   14   1 2
            16   14  15 1
            17   15  16 2
            18   15  17 1
///
ENTRY       D05324                      Drug
NAME        Adsorbed hepatitis B vaccine (huGK-14 cell origin) (JAN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07BC01
EFFICACY    Antiviral, Active immunization (hepatitis B)
INTERACTION  
DBLINKS     PubChem: 17398278
///
ENTRY       D05326            Crude     Drug
NAME        Coconut oil (JP18/NF)
SOURCE      Cocos nucifera [TAX:13894]
EFFICACY    Pharmaceutic aid (emulsifying)
COMMENT     Cocos nucifera (Palmae) seed fatty oil
DBLINKS     CAS: 8001-31-8
            PubChem: 17398279
///
ENTRY       D05327            Crude     Drug
NAME        Eucalyptus oil (JP18)
COMPONENT   Eucalyptol [DR:D04115], alpha-Pinene [CPD:C09880], Limonene [CPD:C06078], Aromadendrene, p-Cymene [CPD:C06575], Globulol
SOURCE      Eucalyptus globulus [TAX:34317]
EFFICACY    Antiseptic, Repellent, Pharmaceutic aid (flavor)
COMMENT     Component of Lawter (TN)
            Essential oil obtained by steam distillation from Eucalyptus globulus Labillardiere or Myrtaceae leaves
DBLINKS     CAS: 8000-48-4
            PubChem: 17398280
///
ENTRY       D05328                      Drug
NAME        Sodium iodide I 123 (USP);
            Sodium iodide (123I) (JP18);
            Iodocapsule 123 (TN)
FORMULA     NaI
EXACT_MASS  145.8954
MOL_WEIGHT  149.8942
REMARK      Therapeutic category: 4300
            ATC code: V09FX02
            Product: D05328<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 41927-88-2
            PubChem: 17398281
ATOM        2
            1   X   I    21.4200  -16.1700
            2   Z   Na   22.8200  -16.1700
BOND        1
            1     1   2 1
///
ENTRY       D05329            Mixture   Drug
NAME        Ringer's injection (USP);
            Ringer's solution (JP18);
            Ringer's solution (TN)
COMPONENT   Sodium chloraide [DR:D02056], Potassium chloride [DR:D02060], Calcium chloride hydrate [DR:D02256]
REMARK      Therapeutic category: 3311 3319
            Product: D05329<JP/US>
EFFICACY    Replenisher (fluid), Replenisher (electrolyte)
DBLINKS     CAS: 8026-10-6
            PubChem: 17398282
///
ENTRY       D05330                      Drug
NAME        Weil's disease and akiyami combined vaccine (JAN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
EFFICACY    Active immunization
INTERACTION  
DBLINKS     PubChem: 17398283
///
ENTRY       D05331                      Drug
NAME        Petrolatum (USP);
            Yellow petrolatum (JP18)
REMARK      Therapeutic category: 7121
            Product: D05331<JP>
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 8009-03-8
            PubChem: 17398284
///
ENTRY       D05332            Mixture   Drug
NAME        Hydrophilic petrolatum (JP18);
            Petrolatum, hydrophilic
COMPONENT   White beewax [DR:D04969], Stearyl alcohol [DR:D01924], Cholesterol [DR:D00040], White petrolatum [DR:D05304]
REMARK      Therapeutic category: 7121
            Product: D05332<JP>
EFFICACY    Pharmaceutic aid (ointment base), Protectant (topical)
DBLINKS     CAS: 8027-64-3
            PubChem: 17398285
///
ENTRY       D05333                      Drug
NAME        Paclitaxel poliglumex (USAN/INN)
FORMULA     H2O(C52H56N2O16(C5H7NO3)b(C5H7NO3)a)n
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01CD03
            Chemical structure group: DG01430
            Product (DG01430): D00491<JP/US>
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 263351-82-2
            PubChem: 47207019
            LigandBox: D05333
ATOM        89
            1   C1y C    36.4554  -14.8983
            2   C1z C    37.5709  -15.5365
            3   C1y C    35.6503  -15.7723
            4   C1z C    36.4554  -13.6043
            5   C1y C    38.6864  -14.8983
            6   C1x C    38.7325  -16.2782
            7   O7a O    37.5595  -16.9339
            8   C1z C    33.1547  -15.7551
            9   O7a O    35.6677  -18.0440
            10  C5x C    34.7591  -12.5292
            11  C1y C    37.5709  -12.9660
            12  C1a C    36.5416  -11.5557
            13  O2x O    39.7733  -15.6342
            14  C1x C    38.6864  -13.6043
            15  C7a C    38.7613  -17.6353
            16  C1z C    33.1547  -14.4613
            17  C1x C    32.0392  -16.4047
            18  O1a O    33.1375  -17.0143
            19  C7a C    34.5406  -18.6708
            20  C1y C    32.0450  -12.5348
            21  O5x O    34.7821  -11.1145
            22  O1a O    37.5767  -11.8106
            23  C1a C    39.9745  -16.9567
            24  O6a O    38.7499  -19.0328
            25  C2y C    32.0392  -13.8229
            26  C1a C    34.0284  -13.4722
            27  C1a C    34.1607  -14.9614
            28  C1y C    30.9237  -15.7551
            29  C8y C    34.5233  -19.9645
            30  O6a O    33.4365  -18.0094
            31  O7a O    30.9293  -11.8851
            32  C2y C    30.9237  -14.4613
            33  O7a O    29.4457  -16.4910
            34  C7a C    30.9293  -10.5970
            35  C1a C    29.8081  -13.8229
            36  C7a C    28.2899  -15.8240
            37  C1a C    32.0450   -9.9530
            38  O6a O    29.8196   -9.9530
            39  C1c C    27.1226  -16.4968
            40  O6a O    28.2899  -14.4843
            41  C1c C    25.9611  -15.8240
            42  C8y C    24.7995  -16.4968
            43  N1b N    25.9611  -14.4843
            44  C8x C    23.6321  -15.8240
            45  C8x C    24.7995  -17.8366
            46  C5a C    24.7937  -13.8172
            47  C8x C    22.4706  -16.4968
            48  C8x C    23.6321  -18.5151
            49  C8y C    24.7937  -12.4772
            50  O5a O    23.6321  -14.4843
            51  C8x C    22.4706  -17.8366
            52  C8x C    23.6265  -11.8046
            53  C8x C    25.9553  -11.8046
            54  C8x C    23.6265  -10.4589
            55  C8x C    25.9553  -10.4589
            56  C8x C    24.7937   -9.7861
            57  C8x C    33.2348  -20.6470
            58  C8x C    33.2156  -22.0297
            59  C8x C    34.4738  -22.7371
            60  C8x C    35.6932  -22.0545
            61  C8x C    35.7116  -20.6718
            62  C1c C    27.0579  -25.5496
            63  N1b N    25.8693  -26.2354
            64  C5a C    28.2940  -26.2643
            65  C1b C    28.2452  -23.4496
            66  C1b C    27.0586  -24.1343
            67  C5a C    23.9864  -25.5520
            68  N1b N    30.2024  -25.5676
            69  O5a O    28.2931  -27.6499
            70  C1c C    31.3825  -26.2498
            71  C6a C    32.5783  -25.5602
            72  C7a C    28.2458  -22.0504
            73  O6a O    29.4841  -21.3357
            74  O7a O    27.0593  -21.3646
            75  O6a O    43.4947  -27.9961
            76  O6a O    32.5792  -24.1503
            77  C1c C    22.7924  -26.2410
            78  O5a O    23.9868  -24.1502
            79  N1a N    21.6048  -25.5549
            80  C1b C    22.7919  -28.5597
            81  C1b C    31.3818  -28.5598
            82  C1b C    32.5775  -29.2511
            83  C6a C    33.7658  -28.5658
            84  O6a O    34.9559  -29.2539
            85  C1b C    21.6003  -29.2473
            86  C6a C    20.4158  -28.5630
            87  O6a O    19.2228  -29.2516
            88  O6a O    20.4161  -27.1602
            89  O6a O    33.7667  -27.1603
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 1 #Down
            43   42  44 2
            44   42  45 1
            45   43  46 1
            46   44  47 1
            47   45  48 2
            48   46  49 1
            49   46  50 2
            50   47  51 2
            51   49  52 1
            52   49  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56    6  13 1
            57   11  14 1
            58   20  25 1
            59   28  32 1
            60   48  51 1
            61   55  56 2
            62   29  57 2
            63   57  58 1
            64   58  59 2
            65   59  60 1
            66   60  61 2
            67   29  61 1
            68   62  63 1
            69   62  64 1
            70   65  66 1
            71   62  66 1 #Up
            72   63  67 1
            73   64  68 1
            74   64  69 2
            75   68  70 1
            76   70  71 1
            77   65  72 1
            78   72  73 2
            79   72  74 1
            80   39  74 1 #Down
            81   71  75 1
            82   71  76 2
            83   67  77 1
            84   67  78 2
            85   77  79 1
            86   77  80 1 #Down
            87   70  81 1 #Down
            88   81  82 1
            89   82  83 1
            90   83  84 1
            91   80  85 1
            92   85  86 1
            93   86  87 1
            94   86  88 2
            95   83  89 2
BRACKET     1    29.5400  -29.8900   29.5400  -23.7300
            1    36.1900  -23.7300   36.1900  -29.8900
            1  b
  ORIGINAL  1   68  70  71  76  82  83  84  85  90
  REPEAT    1 
            2    17.9900  -29.9600   17.9900  -23.5900
            2    24.5700  -23.5900   24.5700  -29.9600
            2  a
  ORIGINAL  2   67  77  78  79  81  86  87  88  89
  REPEAT    2 
            3    17.2900  -30.1700   17.2900   -9.3100
            3    41.5800   -9.3100   41.5800  -30.1700
            3  n
  ORIGINAL  3    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            3   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            3   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            3   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            3   65  66  67  68  69  70  71  72  73  74  76  77  78  79  81  82
            3   83  84  85  86  87  88  89  90
  REPEAT    3 
///
ENTRY       D05334                      Drug
NAME        Padimate A (USAN);
            Padimate (INN)
FORMULA     C14H21NO2
EXACT_MASS  235.1572
MOL_WEIGHT  235.322
EFFICACY    Ultraviolet screen
COMMENT     This is made with commercial amyl alcohol consisting of approximately 67 percent of n-pentanol and a mixture of 2-methyl and 3-methyl butanols.
DBLINKS     CAS: 14779-78-3
            PubChem: 47207020
            LigandBox: D05334
            NIKKAJI: J8.520K
ATOM        17
            1   C8y C     7.2100  -17.3600
            2   C8x C     7.2100  -18.7600
            3   C8x C     8.4224  -19.4600
            4   C8y C     9.6349  -18.7600
            5   C8x C     9.6349  -17.3600
            6   C8x C     8.4224  -16.6600
            7   N1c N     5.9976  -16.6600
            8   C7a C    10.8660  -19.4710
            9   O7a O    12.0712  -18.7753
            10  O6a O    10.8657  -20.8599
            11  C1a C     4.8021  -17.3504
            12  C1a C     5.9975  -15.2602
            13  C1b C    13.2535  -19.4581
            14  C1b C    14.4475  -18.7688
            15  C1b C    15.6354  -19.4548
            16  C1b C    16.8265  -18.7671
            17  C1a C    18.0159  -19.4539
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1
            12    7  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
///
ENTRY       D05335                      Drug
NAME        Padimate O (USP);
            Arlatone UVB (TN)
FORMULA     C17H27NO2
EXACT_MASS  277.2042
MOL_WEIGHT  277.4018
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 21245-02-3
            PubChem: 47207021
            LigandBox: D05335
            NIKKAJI: J13.349C
ATOM        20
            1   C8y C    20.8366  -19.4323
            2   C8x C    20.8366  -20.8413
            3   C8x C    22.0569  -21.5459
            4   C8y C    23.2772  -20.8413
            5   C8x C    23.2772  -19.4323
            6   C8x C    22.0569  -18.7277
            7   N1c N    19.6164  -18.7277
            8   C7a C    24.5163  -21.5569
            9   O7a O    25.7293  -20.8567
            10  O6a O    24.5160  -22.9548
            11  C1a C    18.4132  -19.4226
            12  C1a C    19.6163  -17.3189
            13  C1b C    26.9192  -21.5439
            14  C1c C    28.1209  -20.8502
            15  C1b C    29.3165  -21.5406
            16  C1b C    30.5153  -20.8485
            17  C1b C    31.7124  -21.5397
            18  C1b C    28.1212  -19.4601
            19  C1a C    29.3478  -18.7521
            20  C1a C    32.9143  -20.8461
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1
            12    7  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   14  18 1
            19   18  19 1
            20   17  20 1
///
ENTRY       D05337                      Drug
NAME        Paldimycin (USAN)
FORMULA     C43H61N4O23S3R
EFFICACY    Antibacterial
COMMENT     Paldimycin A (CAS 101411-70-5) (R = -CH3)
            Paldimycin B (CAS 101411-71-6) (R = -H)
            Mixture of Paldimycin A and Paldimycin B, in approximately a 1:1 ratio
DBLINKS     CAS: 102426-96-0
            PubChem: 47207023
ATOM        74
            1   C1y C    31.3645  -14.6379
            2   C1y C    31.3645  -16.0384
            3   C1y C    32.5774  -16.7387
            4   C1y C    33.7904  -16.0384
            5   C1y C    33.7904  -14.6379
            6   O2x O    32.5774  -13.9376
            7   C1b C    30.1517  -13.9376
            8   O7a O    30.1517  -16.7387
            9   O2a O    32.5774  -18.1391
            10  O1a O    35.0220  -16.7497
            11  C1z C    35.0220  -13.9266
            12  C1x C    36.2277  -14.6226
            13  C5x C    37.4405  -13.9222
            14  C2y C    37.4405  -12.5216
            15  C2y C    36.2348  -11.8256
            16  C5x C    35.0219  -12.5260
            17  O5x O    33.8019  -11.8216
            18  N1a N    38.6589  -11.8179
            19  O5x O    38.6726  -14.6333
            20  C6a C    36.2350  -10.4366
            21  O6a O    37.4716   -9.7224
            22  O6a O    35.0458   -9.7496
            23  O1a O    33.5290  -12.9462
            24  O7a O    28.9557  -14.6283
            25  C7a C    27.7678  -13.9425
            26  C1a C    26.5761  -14.6308
            27  O6a O    27.7676  -12.5372
            28  C1y C    33.7735  -18.8298
            29  C7a C    30.1516  -18.1391
            30  C1c C    28.9555  -18.8298
            31  O6a O    31.3814  -18.8493
            32  C1c C    27.7679  -18.1441
            33  N1b N    28.9554  -20.2398
            34  C2c C    27.7636  -20.9280
            35  S2a S    26.5760  -18.8324
            36  C1a C    27.7678  -16.7389
            37  C1b C    25.3862  -18.1454
            38  C1c C    24.1955  -18.8330
            39  C6a C    23.0051  -18.1457
            40  O6a O    21.8146  -18.8332
            41  O6a O    23.0049  -16.7389
            42  N1b N    24.1954  -20.2399
            43  C5a C    23.0022  -20.9289
            44  C1a C    21.8160  -20.2441
            45  O5a O    23.0021  -22.3407
            46  S0  S    26.5782  -20.2436
            47  S2a S    27.7634  -22.3407
            48  C1b C    26.5727  -23.0282
            49  C1c C    26.5724  -24.4415
            50  C6a C    25.3821  -25.1288
            51  O6a O    24.1976  -24.4448
            52  O6a O    25.3818  -26.5424
            53  N1b N    27.8079  -25.1552
            54  C5a C    29.0154  -24.4584
            55  C1a C    30.1972  -25.1410
            56  O5a O    29.0161  -23.0417
            57  O2x O    33.7736  -20.2398
            58  C1y C    34.9866  -20.9400
            59  C1z C    36.1995  -20.2396
            60  C1y C    36.1994  -18.8296
            61  C1x C    34.9864  -18.1294
            62  C1a C    34.9867  -22.3409
            63  O2a O    37.4058  -18.1330
            64  C1a C    38.6072  -18.8268
            65  C1c C    37.4104  -20.9387
            66  O7a O    38.6049  -20.2487
            67  O1a O    36.1995  -21.6402
            68  C7a C    39.7935  -20.9349
            69  C1c C    40.9847  -20.2468
            70  C1a C    37.4107  -22.3408
            71  O6a O    39.7938  -22.3408
            72  C1b C    42.1750  -20.9339
            73  C1a C    40.9846  -18.8398
            74  R   R    43.3654  -20.2463
BOND        76
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     2   8 1 #Down
            9     3   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 1
            18   16  17 2
            19   14  18 1
            20   13  19 2
            21   15  20 1
            22   20  21 1
            23   20  22 2
            24   11  23 1 #Up
            25    7  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   28   9 1 #Up
            30    8  29 1
            31   29  30 1
            32   29  31 2
            33   30  32 1
            34   30  33 1
            35   33  34 1
            36   32  35 1
            37   32  36 1
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 2
            43   38  42 1 #Down
            44   42  43 1
            45   43  44 1
            46   43  45 2
            47   34  46 2
            48   34  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   50  52 2
            54   49  53 1 #Down
            55   53  54 1
            56   54  55 1
            57   54  56 2
            58   28  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   28  61 1
            64   58  62 1 #Down
            65   60  63 1 #Down
            66   63  64 1
            67   59  65 1
            68   65  66 1
            69   59  67 1 #Down
            70   66  68 1
            71   68  69 1
            72   65  70 1 #Up
            73   68  71 2
            74   69  72 1
            75   69  73 1 #Up
            76   72  74 1
///
ENTRY       D05338                      Drug
NAME        Palifermin (USAN/INN);
            Kepivance (TN)
FORMULA     C729H1156N204O207S10
EXACT_MASS  16400.3409
MOL_WEIGHT  16410.8715
SEQUENCE    MSYDYMEGGD IRVRRLFCRT QWYLRIDKRG KVKGTQEMKN NYNIMEIRTV AVGIVAIKGV
            ESEFYLAMNK EGKLYAKKEC NEDCNFKELI LENHYNTYAS AKWTHNGGEM FVALNQKGIP
            VRGKKTKKEQ KTAHFLPMAI T
  TYPE      Peptide
REMARK      ATC code: V03AF08
            Product: D05338<US>
EFFICACY    Anti-inflammatory (oral)
COMMENT     Treatment of mucositis, Keratinocyte growth factor (KGF)
TARGET      FGFR2 (CD332) [HSA:2263] [KO:K05093]
DBLINKS     CAS: 162394-19-6
            PubChem: 47207024
            NIKKAJI: J2.317.269K
///
ENTRY       D05339                      Drug
NAME        Paliperidone (JAN/USP/INN);
            Invega (TN)
FORMULA     C23H27FN4O3
EXACT_MASS  426.2067
MOL_WEIGHT  426.4839
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03005  Serotonin-dopamine antagonist (SDA)
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
REMARK      Same as: C21516
            Therapeutic category: 1179
            ATC code: N05AX13
            Chemical structure group: DG00907
            Product (DG00907): D05339<JP/US> D05340<JP/US>
EFFICACY    Antipsychotic, Serotonin receptor antagonist, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Serotonin-dopamine antagonists (SDA)
            Risperidone derivative
            Treatment of schizophrenia
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 144598-75-4
            PubChem: 47207025
            ChEBI: 82978
            LigandBox: D05339
            NIKKAJI: J508.304D
ATOM        31
            1   C8y C    20.0200  -19.1800
            2   C8y C    20.0200  -17.7800
            3   N5x N    21.2100  -17.0800
            4   C8y C    22.4700  -17.7800
            5   N4y N    22.4700  -19.1800
            6   C8y C    21.2100  -19.8800
            7   C1y C    23.6600  -17.0800
            8   C1x C    24.8500  -17.7800
            9   C1x C    24.8500  -19.1800
            10  C1x C    23.6600  -19.8800
            11  O1a O    23.6600  -15.6800
            12  C1a C    18.8300  -17.0800
            13  O5x O    21.2100  -21.2800
            14  C1b C    18.8300  -19.8800
            15  C1b C    17.6400  -19.1800
            16  N1y N    16.4500  -19.8800
            17  C1x C    16.4500  -21.2800
            18  C1x C    15.2600  -21.9800
            19  C1y C    14.0700  -21.2800
            20  C1x C    14.0700  -19.8800
            21  C1x C    15.2600  -19.1800
            22  C8y C    12.8100  -21.9800
            23  N5x N    11.6753  -21.1600
            24  O2x O    10.5448  -21.9858
            25  C8y C    10.9808  -23.3162
            26  C8y C    12.3808  -23.3126
            27  C8x C    10.2839  -24.5304
            28  C8y C    10.9870  -25.7410
            29  C8x C    12.3870  -25.7375
            30  C8x C    13.0839  -24.5232
            31  X   F    10.2826  -26.9681
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13    2  12 1
            14    6  13 2
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   25  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   26  30 2
            35   28  31 1
///
ENTRY       D05340                      Drug
NAME        Paliperidone palmitate (JAN/USAN);
            Xeplion (TN);
            Trevicta (TN);
            Invega sustenna (TN);
            Invega trinza (TN)
FORMULA     C39H57FN4O4
EXACT_MASS  664.4364
MOL_WEIGHT  664.8927
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03005  Serotonin-dopamine antagonist (SDA)
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
REMARK      Therapeutic category: 1179
            ATC code: N05AX13
            Chemical structure group: DG00907
            Product (DG00907): D05339<JP/US> D05340<JP/US>
EFFICACY    Antipsychotic, Serotonin receptor antagonist, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Serotonin-dopamine antagonists (SDA)
            Risperidone derivative
            Treatment of schizophrenia
            Active form of prodrug: Paliperidone [DR:D05339]
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 199739-10-1
            PubChem: 47207026
            ChEBI: 83807
            LigandBox: D05340
ATOM        48
            1   C8y C    20.0900  -20.2300
            2   C8y C    20.0900  -18.8300
            3   N5x N    21.2800  -18.1300
            4   C8y C    22.5400  -18.8300
            5   N4y N    22.5400  -20.2300
            6   C8y C    21.2800  -20.9300
            7   C1y C    23.7300  -18.1300
            8   C1x C    24.9200  -18.8300
            9   C1x C    24.9200  -20.2300
            10  C1x C    23.7300  -20.9300
            11  O7a O    23.7300  -16.7300
            12  C1a C    18.9000  -18.1300
            13  O5x O    21.2800  -22.3300
            14  C1b C    18.9000  -20.9300
            15  C1b C    17.7100  -20.2300
            16  N1y N    16.5200  -20.9300
            17  C1x C    16.5200  -22.3300
            18  C1x C    15.3300  -23.0300
            19  C1y C    14.1400  -22.3300
            20  C1x C    14.1400  -20.9300
            21  C1x C    15.3300  -20.2300
            22  C8y C    12.8100  -23.0300
            23  N5x N    11.6900  -22.1900
            24  O2x O    10.5700  -23.0300
            25  C8y C    10.9900  -24.3600
            26  C8y C    12.3900  -24.3600
            27  C8x C    10.2900  -25.5500
            28  C8y C    10.9900  -26.8100
            29  C8x C    12.3900  -26.8100
            30  C8x C    13.0900  -25.5500
            31  X   F    10.2900  -28.0000
            32  C7a C    22.5176  -16.0300
            33  C1b C    21.3221  -16.7204
            34  O6a O    22.5175  -14.6302
            35  C1b C    20.1347  -16.0349
            36  C1b C    18.9435  -16.7229
            37  C1b C    17.7540  -16.0362
            38  C1b C    16.5639  -16.7235
            39  C1b C    15.3738  -16.0365
            40  C1b C    14.1840  -16.7237
            41  C1b C    12.9938  -16.0366
            42  C1b C    11.8040  -16.7238
            43  C1b C    10.6138  -16.0366
            44  C1b C     9.4240  -16.7238
            45  C1b C     8.2338  -16.0366
            46  C1b C     7.0440  -16.7238
            47  C1b C     5.8538  -16.0366
            48  C1a C     4.6640  -16.7238
BOND        52
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1 #Down
            13    2  12 1
            14    6  13 2
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   25  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   26  30 2
            35   28  31 1
            36   11  32 1
            37   32  33 1
            38   32  34 2
            39   33  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 1
            52   47  48 1
///
ENTRY       D05341                      Drug
NAME        Palmitic acid (NF)
FORMULA     C16H32O2
EXACT_MASS  256.2402
MOL_WEIGHT  256.4241
REMARK      Same as: C00249
            Product (mixture): D03935<JP>
EFFICACY    Diagnostic aid (ultrasound contrast medium)
COMMENT     Component of Leovist (TN)
DBLINKS     CAS: 57-10-3
            PubChem: 47207027
            ChEBI: 15756
            PDB-CCD: PLM
            LigandBox: D05341
            NIKKAJI: J1.378A
ATOM        18
            1   C1b C    22.6871  -21.1468
            2   C1b C    23.9032  -20.4451
            3   C1b C    21.4708  -20.4451
            4   C1b C    25.1078  -21.1468
            5   C1b C    20.2664  -21.1468
            6   C1b C    26.3240  -20.4451
            7   C1b C    19.0501  -20.4451
            8   C1b C    27.5286  -21.1468
            9   C1b C    17.8457  -21.1468
            10  C1b C    28.7447  -20.4451
            11  C6a C    16.6295  -20.4451
            12  C1b C    29.9608  -21.1468
            13  O6a O    15.4192  -21.1527
            14  O6a O    16.6353  -19.0477
            15  C1b C    31.1654  -20.4451
            16  C1b C    32.3815  -21.1468
            17  C1b C    33.5919  -20.4451
            18  C1a C    34.8023  -21.1468
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       D05342                      Drug
NAME        Palmoxirate sodium (USAN)
FORMULA     C17H31O3. 2H2O. Na
EXACT_MASS  342.2382
MOL_WEIGHT  342.4466
REMARK      Chemical structure group: DG02895
EFFICACY    Antidiabetic
DBLINKS     CAS: 79069-97-9
            PubChem: 47207028
            LigandBox: D05342
ATOM        23
            1   Z   Na   22.2271  -18.6458 #+
            2   O0  O    41.5716  -20.2252
            3   C1x C    25.8014  -20.1408
            4   O2x O    27.2194  -20.1408
            5   C1z C    26.5067  -18.9215
            6   C1b C    27.5054  -17.9214
            7   C6a C    25.5077  -17.9226
            8   O6a O    24.2718  -18.6225 #-
            9   O6a O    25.5128  -16.5229
            10  C1b C    28.7064  -18.6255
            11  C1b C    29.9095  -17.9413
            12  C1b C    31.1133  -18.6467
            13  C1b C    32.3307  -17.9544
            14  C1b C    33.5273  -18.6555
            15  C1b C    34.7481  -17.9610
            16  C1b C    35.9433  -18.6611
            17  C1b C    37.1646  -17.9660
            18  C1b C    38.3595  -18.6659
            19  C1b C    39.5810  -17.9706
            20  C1b C    40.7760  -18.6704
            21  C1b C    41.9973  -17.9750
            22  C1a C    43.1925  -18.6749
            23  O0  O    41.5716  -20.2252
BOND        20
            1     3   4 1
            2     4   5 1
            3     5   3 1
            4     5   6 1
            5     5   7 1
            6     7   8 1
            7     7   9 2
            8     6  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
BRACKET     1    39.6200  -21.0700   39.6200  -19.3200
            1    42.2100  -19.3200   42.2100  -21.0700
            1  2
  ORIGINAL  1    2
  REPEAT    1   23
///
ENTRY       D05343                      Drug
NAME        Palonosetron hydrochloride (JAN/USP);
            Aloxi (TN)
FORMULA     C19H24N2O. HCl
EXACT_MASS  332.1655
MOL_WEIGHT  332.8676
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2391
            ATC code: A04AA05
            Chemical structure group: DG00064
            Product (DG00064): D05343<JP/US>
            Product (mixture): D10572<US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 135729-62-3
            PubChem: 47207029
            ChEBI: 85157
            LigandBox: D05343
ATOM        23
            1   N1y N    31.1604  -19.2289
            2   C5x C    32.5639  -19.2289
            3   C8y C    33.2656  -18.0359
            4   C8y C    32.5639  -16.8429
            5   C1y C    31.1604  -16.8427
            6   C1x C    30.4586  -17.9657
            7   C8y C    33.2656  -15.6499
            8   C1x C    32.5639  -14.3868
            9   C1x C    31.2306  -14.3868
            10  C1x C    30.5288  -15.5798
            11  C8x C    34.6691  -18.0359
            12  C8x C    35.3709  -16.8429
            13  C8x C    34.6691  -15.6499
            14  O5x O    33.2656  -20.4218
            15  C1y C    29.6867  -18.6675
            16  C1x C    29.0551  -19.6499
            17  N1y N    27.5814  -18.8078
            18  C1x C    27.5814  -17.5447
            19  C1x C    26.0376  -19.5797
            20  C1y C    28.3534  -17.7552
            21  C1x C    28.3534  -16.7727
            22  C1x C    26.7393  -18.4569
            23  X   Cl   37.2656  -18.5271
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    2  14 2
            17   16  17 1
            18   16  15 1
            19   17  18 1
            20   17  19 1
            21   15  20 1
            22   18  21 1
            23   19  22 1
            24   20  21 1
            25   20  22 1
            26   15   1 1 #Down
///
ENTRY       D05344                      Drug
NAME        Pamaqueside (USAN/INN)
FORMULA     C39H62O14
EXACT_MASS  754.414
MOL_WEIGHT  754.9012
EFFICACY    Anti-atherosclerotic, Antihypocholesterolemic, Cholesterol absorption inhibitor
DBLINKS     CAS: 150332-35-7
            PubChem: 47207030
            LigandBox: D05344
ATOM        53
            1   C1x C    22.8271  -21.8520
            2   C1y C    22.8271  -23.2528
            3   C1x C    24.0402  -23.9532
            4   C1y C    25.2534  -23.2528
            5   C1z C    25.2534  -21.8520
            6   C1x C    24.0402  -21.1516
            7   C1x C    26.4665  -23.9532
            8   C1x C    27.6795  -23.2528
            9   C1y C    27.6795  -21.8520
            10  C1y C    26.4665  -21.1516
            11  C1y C    28.8927  -21.1516
            12  C1z C    28.8927  -19.7508
            13  C1x C    27.6795  -19.0504
            14  C5x C    26.4665  -19.7508
            15  C1x C    30.2250  -21.5844
            16  C1y C    31.0483  -20.4512
            17  C1y C    30.2250  -19.3179
            18  O2x O    32.3806  -20.0183
            19  C1z C    32.3806  -18.6175
            20  C1y C    31.0483  -18.1846
            21  O2a O    21.5440  -23.9532
            22  C1a C    25.2534  -20.4512
            23  C1a C    28.8927  -18.3500
            24  O5x O    25.2554  -19.0516
            25  C1a C    30.6201  -16.8679
            26  O2x O    33.5937  -19.3179
            27  C1x C    34.8068  -18.6175
            28  C1y C    34.8068  -17.2167
            29  C1x C    33.5937  -16.5164
            30  C1x C    32.3806  -17.2167
            31  C1a C    36.0123  -16.5209
            32  C1y C    20.2778  -23.2624
            33  C1y C    20.2777  -21.8523
            34  C1y C    19.0646  -21.1519
            35  C1y C    17.8515  -21.8523
            36  C1y C    17.8515  -23.2625
            37  O2x O    19.0646  -23.9628
            38  O1a O    21.5118  -21.1395
            39  O2a O    16.6403  -21.1531
            40  O1a O    19.0646  -19.7509
            41  C1b C    16.6447  -23.9592
            42  O1a O    15.4433  -23.2654
            43  C1y C    16.6402  -19.7510
            44  O2x O    17.8708  -19.0402
            45  C1y C    17.8705  -17.6394
            46  C1y C    16.6572  -16.9392
            47  C1y C    15.4266  -17.6501
            48  C1y C    15.4269  -19.0509
            49  O1a O    14.1962  -19.7619
            50  O1a O    16.6569  -15.5484
            51  O1a O    14.1955  -16.9394
            52  C1b C    19.0669  -16.9483
            53  O1a O    20.2639  -17.6393
BOND        60
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1
            22   18  19 1
            23   19  20 1
            24   17  20 1
            25    2  21 1 #Up
            26    5  22 1 #Up
            27   12  23 1 #Up
            28   14  24 2
            29   20  25 1 #Down
            30   19  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   19  30 1 #Up
            36   28  31 1 #Up
            37   21  32 1
            38   32  33 1
            39   33  34 1
            40   34  35 1
            41   35  36 1
            42   36  37 1
            43   32  37 1
            44   33  38 1 #Up
            45   35  39 1 #Up
            46   34  40 1 #Down
            47   36  41 1 #Down
            48   41  42 1
            49   39  43 1
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   46  47 1
            54   47  48 1
            55   43  48 1
            56   48  49 1 #Down
            57   46  50 1 #Down
            58   47  51 1 #Up
            59   45  52 1 #Up
            60   52  53 1
///
ENTRY       D05345                      Drug
NAME        Pamatolol sulfate (USAN)
FORMULA     (C16H26N2O4)2. H2SO4
EXACT_MASS  718.3459
MOL_WEIGHT  718.8558
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 59954-01-7
            PubChem: 47207031
            LigandBox: D05345
            NIKKAJI: J365.023E
ATOM        49
            1   S4a S    35.4900  -26.3200
            2   O1d O    35.4900  -24.9200
            3   O1d O    35.4900  -27.7200
            4   O1d O    34.0200  -26.3200
            5   O1d O    36.8900  -26.3200
            6   O2a O    22.2600  -21.6300
            7   C1b C    23.5200  -20.9300
            8   C1c C    24.7100  -21.6300
            9   C1b C    25.9000  -20.9300
            10  N1b N    27.0900  -21.6300
            11  C1c C    28.2800  -20.9300
            12  O1a O    24.7100  -23.0300
            13  C1a C    29.4700  -21.6300
            14  C1a C    28.2800  -19.5300
            15  C8y C    22.2428  -23.0299
            16  C8x C    21.0349  -23.7076
            17  C8x C    21.0178  -25.1075
            18  C8y C    22.2216  -25.8223
            19  C8x C    23.4294  -25.1446
            20  C8x C    23.4465  -23.7447
            21  C1b C    22.2045  -27.2299
            22  C1b C    20.9727  -27.9214
            23  N1b N    19.7928  -27.2210
            24  C7a C    18.5813  -27.9011
            25  O7a O    17.3677  -27.1803
            26  C1a C    16.1496  -27.8636
            27  O6a O    18.5645  -29.3299
            28  O2a O    22.2600  -21.6300
            29  C1b C    23.5200  -20.9300
            30  C1c C    24.7100  -21.6300
            31  C1b C    25.9000  -20.9300
            32  N1b N    27.0900  -21.6300
            33  C1c C    28.2800  -20.9300
            34  C1a C    29.4700  -21.6300
            35  C1a C    28.2800  -19.5300
            36  O1a O    24.7100  -23.0300
            37  C8y C    22.2428  -23.0299
            38  C8x C    21.0349  -23.7076
            39  C8x C    21.0178  -25.1075
            40  C8y C    22.2216  -25.8223
            41  C8x C    23.4294  -25.1446
            42  C8x C    23.4465  -23.7447
            43  C1b C    22.2045  -27.2299
            44  C1b C    20.9727  -27.9214
            45  N1b N    19.7928  -27.2210
            46  C7a C    18.5813  -27.9011
            47  O7a O    17.3677  -27.1803
            48  C1a C    16.1496  -27.8636
            49  O6a O    18.5645  -29.3299
BOND        48
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    8  12 1
            11   11  13 1
            12   11  14 1
            13    6  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   30  36 1
            33   33  34 1
            34   33  35 1
            35   28  37 1
            36   37  38 2
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 2
            41   37  42 1
            42   40  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   46  49 2
BRACKET     1    14.2800  -30.1000   14.2800  -17.9900
            1    31.2900  -17.9900   31.2900  -30.1000
            1  2
  ORIGINAL  1    6   7   8   9  10  11  13  14  12  15  16  17  18  19  20  21
            1   22  23  24  25  26  27
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46  47  48  49
///
ENTRY       D05346                      Drug
NAME        Panadiplon (USAN/INN)
FORMULA     C18H17N5O2
EXACT_MASS  335.1382
MOL_WEIGHT  335.3599
EFFICACY    Antianxiety
COMMENT     non-benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 124423-84-3
            PubChem: 47207032
            LigandBox: D05346
            NIKKAJI: J371.862J
ATOM        25
            1   C8x C    26.2892  -16.7578
            2   C8x C    26.2892  -18.1544
            3   C8x C    27.4763  -18.8527
            4   C8y C    28.7333  -18.1544
            5   C8y C    28.7333  -16.7578
            6   C8x C    27.4763  -16.0595
            7   N4y N    29.9204  -18.8527
            8   C8y C    31.1075  -18.1544
            9   C8y C    31.1075  -16.7578
            10  N4y N    29.9204  -16.0595
            11  C1c C    29.9204  -14.6629
            12  C1a C    31.1075  -13.9646
            13  C1a C    28.7333  -13.9646
            14  O5x O    32.2945  -16.0595
            15  C8x C    30.1997  -20.2493
            16  N5x N    31.5963  -20.3889
            17  C8y C    32.1549  -19.0622
            18  C8y C    33.5515  -18.7828
            19  N5x N    34.7160  -19.6184
            20  O2x O    35.8061  -18.7766
            21  C8y C    35.3537  -17.4262
            22  N5x N    33.9506  -17.4629
            23  C1y C    36.1229  -16.2731
            24  C1x C    37.4821  -15.8900
            25  C1x C    36.4413  -14.8955
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15    9  14 2
            16    7  15 1
            17   15  16 2
            18   16  17 1
            19    8  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  23 1
///
ENTRY       D05347            Mixture   Drug
NAME        Acrinol and zinc oxide oil (JP18)
COMPONENT   Acrinol hydrate [DR:D01248], Zinc oxide oil [DR:D04798]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 17398286
///
ENTRY       D05348                      Drug
NAME        Pancopride (USAN/INN)
FORMULA     C18H24ClN3O2
EXACT_MASS  349.1557
MOL_WEIGHT  349.8551
CLASS       Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
EFFICACY    Antianxiety, Anti-emetic, Peristaltic accelerator, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 121650-80-4
            PubChem: 47207033
            ChEBI: 177586
            LigandBox: D05348
            NIKKAJI: J523.349F
ATOM        24
            1   C8y C    13.7200  -17.5700
            2   C5a C    14.9100  -18.2700
            3   N1b N    16.1000  -17.5700
            4   O5a O    14.9100  -19.6700
            5   C1y C    17.2900  -18.2700
            6   C8y C    13.7200  -16.1700
            7   C8x C    12.5300  -15.4700
            8   C8y C    11.2700  -16.1700
            9   C8y C    11.2700  -17.5700
            10  C8x C    12.5300  -18.2700
            11  O2a O    14.9100  -15.4700
            12  C1b C    14.9100  -14.0700
            13  C1y C    16.1000  -13.3700
            14  C1x C    17.5000  -13.3700
            15  C1x C    16.8000  -12.1800
            16  N1a N    10.0800  -15.4700
            17  X   Cl   10.0800  -18.2700
            18  C1x C    17.9200  -19.3200
            19  N1y N    19.3900  -18.6200
            20  C1x C    19.4600  -17.2200
            21  C1x C    20.9300  -19.3900
            22  C1y C    18.6900  -17.4300
            23  C1x C    18.6900  -16.4500
            24  C1x C    20.3000  -18.1300
BOND        27
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  13 1
            17    8  16 1
            18    9  17 1
            19   18  19 1
            20   18   5 1
            21   19  20 1
            22   19  21 1
            23   20  23 1
            24   21  24 1
            25   22  23 1
            26   22  24 1
            27   22   5 1
///
ENTRY       D05349                      Drug
NAME        Pancrelipase (JAN/USP);
            Cotazym (TN);
            Creon (TN);
            Pancrease (TN);
            Zenpep (TN)
REMARK      Therapeutic category: 2331
            Product: D05349<JP/US>
EFFICACY    Digestant adjunct (enzyme)
  DISEASE   Cystic fibrosis [DS:H00218]
            Chronic pancreatitis [DS:H01680]
DBLINKS     CAS: 53608-75-6
            PubChem: 47207034
///
ENTRY       D05350                      Drug
NAME        Panitumumab (USAN/INN);
            Panitumumab (genetical recombination) (JAN);
            Vectibix (TN)
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FE02
            Product: D05350<JP/US>
EFFICACY    Antineoplastic, Anti-epidermal growth factor receptor antibody
  DISEASE   Colorectal cancer (KRAS and NRAS wild type) [DS:H00020]
COMMENT     Monoclonal antibody
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 339177-26-3
            PubChem: 47207035
            NIKKAJI: J2.309.659E
///
ENTRY       D05351                      Drug
NAME        Josamycin propionate (JP18);
            Josamy (TN)
FORMULA     C45H73NO16
EXACT_MASS  883.4929
MOL_WEIGHT  884.0582
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 6145
            ATC code: J01FA07
            Chemical structure group: DG00604
            Product (DG00604): D01235<JP> D05351<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Active form of prodrug: Josamycin [DR:D01235]
TARGET      50S ribosomal subunit
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 40922-77-8
            PubChem: 47207036
            LigandBox: D05351
            NIKKAJI: J294.789G
ATOM        62
            1   C1y C    35.3540  -22.9759
            2   C1y C    36.4710  -23.6042
            3   O2a O    34.2369  -23.6042
            4   C1y C    35.3540  -21.6494
            5   C1y C    37.5880  -22.9759
            6   N1c N    36.4710  -24.8608
            7   C1y C    33.1897  -24.2325
            8   O2x O    36.4710  -21.0211
            9   C1a C    34.3068  -21.0211
            10  C1y C    37.5880  -21.6494
            11  O1a O    38.7050  -23.6042
            12  C1a C    37.5880  -25.4892
            13  C1a C    35.3540  -25.4892
            14  C1x C    33.1897  -25.4892
            15  O2x O    32.0727  -23.6042
            16  O2a O    39.8221  -18.8568
            17  C1z C    32.0727  -26.1175
            18  C1y C    30.9557  -24.2325
            19  C1y C    36.4012  -15.2265
            20  C1y C    30.9557  -25.4892
            21  C1a C    31.1651  -27.3742
            22  O1a O    32.9803  -27.5138
            23  C1a C    29.8387  -23.6042
            24  C1y C    36.4012  -13.9001
            25  C1y C    35.3540  -15.9247
            26  O7a O    29.8387  -26.1175
            27  C1x C    35.2842  -13.2717
            28  C1b C    37.5182  -13.2717
            29  C1y C    35.3542  -17.2511
            30  O2a O    34.2369  -15.2963
            31  C1y C    35.2842  -12.0151
            32  C4a C    38.6352  -13.9001
            33  C1x C    34.1671  -17.8794
            34  C1y C    34.1671  -11.3867
            35  C1a C    36.3314  -11.3867
            36  O4a O    39.6824  -13.2717
            37  C7x C    32.9803  -17.2511
            38  C2x C    33.0501  -12.0151
            39  O7x O    31.8633  -17.8794
            40  O6a O    32.9803  -15.9247
            41  C2x C    33.0501  -13.2717
            42  C1y C    30.6764  -17.1813
            43  C2x C    31.9331  -13.9001
            44  C1x C    30.6764  -15.7850
            45  C1a C    29.5594  -17.7398
            46  C2x C    31.9331  -15.2265
            47  C1a C    34.2368  -13.9699
            48  C7a C    28.7915  -25.4892
            49  C1b C    27.6744  -26.1873
            50  O6a O    28.7916  -24.2325
            51  C1c C    26.5574  -25.5590
            52  C1a C    25.5102  -26.1873
            53  C1a C    26.5574  -24.3023
            54  O7a O    36.4710  -17.9493
            55  C7a C    36.4710  -19.2757
            56  O6a O    37.5880  -19.9739
            57  C1a C    35.2842  -19.9739
            58  O7a O    34.1671   -9.9905
            59  C7a C    35.3763   -9.2923
            60  C1b C    36.5686   -9.9809
            61  O6a O    35.3764   -7.8962
            62  C1a C    37.7529   -9.2972
BOND        64
            1    10  16 1 #Up
            2    14  17 1
            3    15  18 1
            4    19  16 1 #Down
            5    17  20 1
            6    17  21 1 #Down
            7    17  22 1 #Up
            8    18  23 1 #Down
            9    19  24 1
            10   19  25 1
            11   20  26 1 #Up
            12   24  27 1
            13   24  28 1 #Down
            14   25  29 1
            15   25  30 1 #Down
            16   27  31 1
            17   28  32 1
            18   29  33 1
            19   31  34 1
            20   31  35 1 #Down
            21   32  36 2
            22   33  37 1
            23   34  38 1
            24   37  39 1
            25   37  40 2
            26   38  41 2
            27   39  42 1
            28   41  43 1
            29   42  44 1
            30   42  45 1 #Down
            31   43  46 2
            32    8  10 1
            33   18  20 1
            34   44  46 1
            35   30  47 1
            36    1   2 1
            37   26  48 1
            38    1   3 1 #Down
            39   48  49 1
            40    1   4 1
            41   48  50 2
            42    2   5 1
            43   49  51 1
            44    2   6 1 #Up
            45    7   3 1 #Up
            46    4   8 1
            47    4   9 1 #Up
            48    5  10 1
            49    5  11 1 #Down
            50   51  52 1
            51    6  12 1
            52   51  53 1
            53   29  54 1 #Down
            54    6  13 1
            55   54  55 1
            56    7  14 1
            57   55  56 2
            58    7  15 1
            59   55  57 1
            60   34  58 1 #Down
            61   58  59 1
            62   59  60 1
            63   59  61 2
            64   60  62 1
///
ENTRY       D05352            Mixture   Drug
NAME        Isotonic sodium chloride solution (JP18)
COMPONENT   Sodium chloride [DR:D02056], Water [DR:D00001], Nitroglycerin [DR:D00515]
REMARK      Therapeutic category: 3311
            Product: D05352<JP>
            Product (mixture): D08749<JP>
EFFICACY    Physiological saline
COMMENT     0.9% Sodium chloride [DR:D02056] solution
DBLINKS     PubChem: 17398287
///
ENTRY       D05353                      Drug
NAME        Pantoprazole (USAN/INN)
FORMULA     C16H15F2N3O4S
EXACT_MASS  383.0751
MOL_WEIGHT  383.3698
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C11806
            ATC code: A02BC02
            Chemical structure group: DG00021
            Product (DG00021): D02593<US>
EFFICACY    Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 102625-70-7
            PubChem: 17398288
            ChEBI: 7915
            LigandBox: D05353
            NIKKAJI: J324.079G
ATOM        26
            1   C8x C    13.5800  -22.8200
            2   C8y C    13.5800  -24.2200
            3   C8x C    14.7924  -24.9200
            4   C8y C    16.0049  -24.2200
            5   C8y C    16.0049  -22.8200
            6   C8x C    14.7924  -22.1200
            7   N5x N    17.3364  -24.6526
            8   C8y C    18.1593  -23.5200
            9   N4x N    17.3364  -22.3874
            10  S4a S    19.5300  -23.5200
            11  C1b C    20.2300  -24.7324
            12  O3c O    20.2300  -22.3076
            13  O2a O    12.3676  -24.9200
            14  C1c C    11.1721  -24.2296
            15  X   F     9.9847  -24.9151
            16  X   F    11.1720  -22.8203
            17  C8y C    21.6298  -24.7324
            18  C8y C    22.3203  -25.9280
            19  C8y C    23.7203  -25.9278
            20  C8x C    24.4201  -24.7153
            21  C8x C    23.7297  -23.5198
            22  N5x N    22.3297  -23.5199
            23  O2a O    21.6349  -27.1152
            24  C1a C    20.2302  -27.1154
            25  O2a O    24.4110  -27.1232
            26  C1a C    25.8296  -27.1232
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   19  25 1
            28   25  26 1
///
ENTRY       D05354            Mixture   Drug
NAME        Absorptive cream (JP18);
            Absorptive ointment
COMPONENT   White petrolatum [DR:D05304], Cetanol [DR:D00099], White beeswax [DR:D04969], Sorbitan sesquioleate [DR:D05282], Lauromacrogol [DR:D06451], Methyl parahydroxybenzoate [DR:D01400], Propyl parahydroxybenzoate [DR:D01422], Purified water [DR:D00001]
REMARK      Therapeutic category: 7122
            Product: D05354<JP>
EFFICACY    Pharmaceutic aid (ointment base, emulsion)
DBLINKS     PubChem: 17398289
///
ENTRY       D05355                      Drug
NAME        Papain (USP);
            Caroid (TN)
EFFICACY    Enzyme (proteolytic)
COMMENT     See papain [EC:3.4.22.2] [KO:K06000]
DBLINKS     CAS: 9001-73-4
            PubChem: 47207037
            NIKKAJI: J209.232H
///
ENTRY       D05356                      Drug
NAME        Adsorbed diphtheria-purified pertussis-tetanus combined vaccine (JP18)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6361
            Product: D05356<JP/US>
EFFICACY    Active immunization
INTERACTION  
DBLINKS     PubChem: 17398290
///
ENTRY       D05357                      Drug
NAME        Parachlorophenol, camphorated
FORMULA     C10H16O. C6H5ClO
EXACT_MASS  280.123
MOL_WEIGHT  280.7897
EFFICACY    Anti-infective (topical, dental)
DBLINKS     CAS: 8003-18-7
            PubChem: 47207038
            LigandBox: D05357
ATOM        19
            1   C8y C     4.6901   -7.0696
            2   C8x C     3.4816   -7.7602
            3   C8x C     5.9051   -7.7602
            4   O1a O     4.6838   -5.6757
            5   C8x C     3.4816   -9.1672
            6   C8x C     5.9051   -9.1672
            7   C8y C     4.6901   -9.8834
            8   X   Cl    4.6838  -11.2708
            9   C1z C    11.0816   -8.9050
            10  C1z C    11.7518   -7.6915
            11  C5x C     9.8177   -9.5751
            12  C1x C    12.5500   -9.1607
            13  C1a C    10.6991   -7.9802
            14  C1y C    11.7518  -10.0353
            15  C1a C    11.3304   -6.8042
            16  C1a C    12.8866   -7.2256
            17  C1x C    10.4879  -10.9613
            18  C1x C    13.2647  -10.4567
            19  O5x O     8.7175   -9.2210
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
            9     9  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   14  17 1
            19   14  18 1
            20   11  19 2
///
ENTRY       D05358                      Drug
NAME        Paraffin, synthetic (NF)
EFFICACY    Pharmaceutic aid (stiffening)
DBLINKS     PubChem: 47207039
///
ENTRY       D05359                      Drug
NAME        Paranyline hydrochloride (USAN)
FORMULA     C21H16N2. HCl
EXACT_MASS  332.108
MOL_WEIGHT  332.8261
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 5585-60-4
            PubChem: 47207040
            LigandBox: D05359
            NIKKAJI: J244.713D
ATOM        24
            1   C8y C    23.0456  -23.4659
            2   C8y C    24.4468  -23.4659
            3   C8y C    24.8798  -22.1333
            4   C2y C    23.7462  -21.3097
            5   C8y C    22.6126  -22.1333
            6   C8x C    21.2421  -21.8419
            7   C8x C    20.3045  -22.8832
            8   C8x C    20.7374  -24.2158
            9   C8x C    22.1080  -24.5072
            10  C8x C    25.3844  -24.5072
            11  C8x C    26.7550  -24.2158
            12  C8x C    27.1879  -22.8832
            13  C8x C    26.2503  -21.8419
            14  C2b C    23.7462  -19.8929
            15  C8y C    24.9596  -19.1923
            16  C8x C    26.1561  -19.8833
            17  C8x C    27.3697  -19.1828
            18  C8y C    27.3699  -17.7816
            19  C8x C    26.1734  -17.0906
            20  C8x C    24.9598  -17.7911
            21  C2c C    28.5937  -17.0751
            22  N1a N    29.8036  -17.7737
            23  N2a N    28.5936  -15.6894
            24  X   Cl   30.9400  -22.8900
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    3  13 2
            16    4  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
///
ENTRY       D05360                      Drug
NAME        Parapenzolate bromide (USAN/INN)
FORMULA     C21H26NO3. Br
EXACT_MASS  419.1096
MOL_WEIGHT  420.34
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 5634-41-3
            PubChem: 47207041
            LigandBox: D05360
            NIKKAJI: J244.725H
ATOM        26
            1   X   Br   31.3864  -22.1982 #-
            2   C1x C    20.3845  -20.8047
            3   C1x C    21.5877  -20.1100
            4   C1y C    22.7909  -20.8047
            5   O7a O    23.9942  -20.1100
            6   C7a C    25.1974  -20.8047
            7   C1d C    26.4006  -20.1100
            8   C8y C    27.6038  -20.8047
            9   C8y C    26.4006  -18.7207
            10  C8x C    27.5911  -18.0333
            11  C8x C    27.5910  -16.6439
            12  C8x C    26.3877  -15.9494
            13  C8x C    25.1973  -16.6368
            14  C8x C    25.1974  -18.0261
            15  C8x C    27.6038  -22.1937
            16  C8x C    28.8070  -22.8884
            17  C8x C    30.0103  -22.1937
            18  C8x C    30.0103  -20.8047
            19  C8x C    28.8070  -20.1100
            20  O6a O    25.1974  -22.1940
            21  O1a O    27.6038  -19.4153
            22  N2y N    20.3845  -22.1940 #+
            23  C1x C    21.5877  -22.8887
            24  C1x C    22.7909  -22.1940
            25  C1a C    19.0425  -21.1398
            26  C1a C    19.1812  -22.8887
BOND        27
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14    8  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    8  19 1
            20    6  20 2
            21    7  21 1
            22    2  22 1
            23   22  23 1
            24   23  24 1
            25    4  24 1
            26   22  25 1
            27   22  26 1
///
ENTRY       D05361                      Drug
NAME        Pararosaniline pamoate (USAN);
            Pararosaniline embonate (INN);
            Pararosaniline pamoate dihydrate
FORMULA     (C19H17N3)2. C23H16O6. 2H2O
EXACT_MASS  998.4003
MOL_WEIGHT  999.1169
EFFICACY    Antischistosomal
DBLINKS     CAS: 7232-51-1
            PubChem: 47207042
            LigandBox: D05361
ATOM        75
            1   C8y C     7.6300   -9.3100
            2   C8x C     7.6300  -10.7100
            3   C8x C    10.0549  -10.7100
            4   C8y C    10.0549   -9.3100
            5   C2c C     8.8424   -8.6100
            6   C8x C     6.4176   -8.6100
            7   C8x C     5.2051   -9.3100
            8   C8y C     5.2051  -10.7100
            9   C8x C     6.4176  -11.4100
            10  C8x C    11.2673  -11.4100
            11  C8y C    12.4797  -10.7100
            12  C8x C    12.4797   -9.3100
            13  C8x C    11.2673   -8.6100
            14  C2y C     8.8424   -7.2102
            15  C2x C    10.0380   -6.5197
            16  C2x C    10.0378   -5.1197
            17  C2y C     8.8253   -4.4199
            18  C2x C     7.6298   -5.1103
            19  C2x C     7.6299   -6.5103
            20  N2a N     8.8252   -3.0100
            21  N1a N     3.9740  -11.4210
            22  N1a N    13.6773  -11.4015
            23  C8x C    16.3379   -7.5674
            24  C8x C    16.3379   -8.9472
            25  C8x C    17.5327   -9.6370
            26  C8x C    18.7277   -8.9472
            27  C8y C    18.7277   -7.5674
            28  C8y C    17.5327   -6.8776
            29  C8y C    19.9225   -6.8776
            30  C8y C    19.9225   -5.4978
            31  C8y C    18.7277   -4.8080
            32  C8x C    17.5327   -5.4978
            33  C1b C    21.7393   -7.7066
            34  C8y C    23.4024   -6.8876
            35  C8y C    24.5720   -7.5629
            36  C8y C    25.7669   -6.8729
            37  C8x C    25.7669   -5.4932
            38  C8y C    24.5972   -4.8180
            39  C8y C    23.4023   -5.5079
            40  C8x C    24.5720   -8.9426
            41  C8x C    25.7670   -9.6324
            42  C8x C    26.9618   -8.9425
            43  C8x C    26.9618   -7.5628
            44  C6a C    18.7277   -3.4284
            45  O6a O    19.9411   -2.7277
            46  O6a O    17.5514   -2.7492
            47  C6a C    24.5970   -3.4283
            48  O6a O    23.4165   -2.7469
            49  O6a O    25.8062   -2.7299
            50  O1a O    21.1194   -4.8068
            51  O1a O    22.1822   -4.8034
            52  O0  O    22.6100  -11.4100
            53  C8y C     7.6300   -9.3100
            54  C8x C     7.6300  -10.7100
            55  C8x C     6.4176  -11.4100
            56  C8y C     5.2051  -10.7100
            57  C8x C     5.2051   -9.3100
            58  C8x C     6.4176   -8.6100
            59  N1a N     3.9740  -11.4210
            60  C2c C     8.8424   -8.6100
            61  C8y C    10.0549   -9.3100
            62  C8x C    10.0549  -10.7100
            63  C8x C    11.2673  -11.4100
            64  C8y C    12.4797  -10.7100
            65  C8x C    12.4797   -9.3100
            66  C8x C    11.2673   -8.6100
            67  N1a N    13.6773  -11.4015
            68  C2y C     8.8424   -7.2102
            69  C2x C    10.0380   -6.5197
            70  C2x C    10.0378   -5.1197
            71  C2y C     8.8253   -4.4199
            72  C2x C     7.6298   -5.1103
            73  C2x C     7.6299   -6.5103
            74  N2a N     8.8252   -3.0100
            75  O0  O    22.6100  -11.4100
BOND        80
            1    23  24 2
            2    24  25 1
            3    25  26 2
            4    26  27 1
            5    27  28 2
            6    23  28 1
            7    27  29 1
            8    29  30 2
            9    30  31 1
            10   31  32 2
            11   28  32 1
            12   29  33 1
            13   33  34 1
            14   34  35 1
            15   35  36 2
            16   36  37 1
            17   37  38 2
            18   38  39 1
            19   34  39 2
            20   35  40 1
            21   40  41 2
            22   41  42 1
            23   42  43 2
            24   36  43 1
            25   31  44 1
            26   44  45 2
            27   44  46 1
            28   38  47 1
            29   47  48 2
            30   47  49 1
            31   30  50 1
            32   39  51 1
            33    1   2 1
            34    3   4 1
            35    4   5 1
            36    1   5 1
            37    1   6 2
            38    6   7 1
            39    7   8 2
            40    8   9 1
            41    2   9 2
            42    3  10 2
            43   10  11 1
            44   11  12 2
            45   12  13 1
            46    4  13 2
            47    5  14 2
            48   14  15 1
            49   15  16 2
            50   16  17 1
            51   17  18 1
            52   18  19 2
            53   14  19 1
            54   17  20 2
            55    8  21 1
            56   11  22 1
            57   53  54 1
            58   62  61 1
            59   61  60 1
            60   53  60 1
            61   53  58 2
            62   58  57 1
            63   57  56 2
            64   56  55 1
            65   54  55 2
            66   62  63 2
            67   63  64 1
            68   64  65 2
            69   65  66 1
            70   61  66 2
            71   60  68 2
            72   68  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 1
            76   72  73 2
            77   68  73 1
            78   71  74 2
            79   56  59 1
            80   64  67 1
BRACKET     1     2.1000  -12.4600    2.1000   -2.3800
            1    15.4000   -2.3800   15.4000  -12.4600
            1  2
  ORIGINAL  1    1   2   9   8   7   6  21   5   4   3  10  11  12  13  22  14
            1   15  16  17  18  19  20
  REPEAT    1   53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68
            1   69  70  71  72  73  74
            2    20.4400  -12.3900   20.4400  -10.5700
            2    23.3100  -10.5700   23.3100  -12.3900
            2  2
  ORIGINAL  2   52
  REPEAT    2   75
///
ENTRY       D05362                      Drug
NAME        Rubella virus vaccine live (USP);
            Meruvax (TN)
EFFICACY    Active immunization (rubella)
COMMENT     Component of Biavax (TN), M-M-R II (TN), M-R-Vax II (TN)
DBLINKS     PubChem: 17398291
///
ENTRY       D05363                      Drug
NAME        Pullulan (JP18)
FORMULA     (C36H60O30)n
REMARK      Same as: C00480
EFFICACY    Pharmaceutic aid (capsule, film), Food additive
DBLINKS     CAS: 9057-02-7
            PubChem: 17398292
            NIKKAJI: J209.248D
ATOM        68
            1   C1y C    19.7131  -14.0323
            2   O2x O    18.5205  -13.4010
            3   C1y C    19.7131  -15.4353
            4   C1y C    17.3279  -14.0323
            5   C1y C    18.5205  -16.1369
            6   O1a O    20.6250  -16.6279
            7   C1y C    17.3279  -15.4353
            8   C1b C    16.1353  -13.4010
            9   O1a O    18.5205  -17.4697
            10  O2a O    16.1353  -16.1369
            11  O1a O    15.0831  -14.2428
            12  C1y C    14.9428  -16.7682
            13  O2x O    13.7502  -16.1369
            14  C1y C    14.9428  -18.1712
            15  C1y C    12.5576  -16.7682
            16  C1y C    13.7502  -18.8727
            17  O1a O    16.1353  -18.8727
            18  C1y C    12.5576  -18.1712
            19  C1b C    11.4352  -16.1369
            20  O1a O    13.7502  -20.2056
            21  O2a O    11.4352  -18.8727
            22  O1a O    10.3830  -16.9787
            23  C1y C    10.2427  -19.5041
            24  O2x O     9.0501  -18.8727
            25  C1y C    10.2427  -20.9071
            26  C1y C     7.8575  -19.5041
            27  C1y C     9.0501  -21.6086
            28  O1a O    11.3651  -21.6086
            29  C1y C     7.8575  -20.9071
            30  C1a C     6.6650  -18.8727
            31  O1a O     9.0501  -22.9415
            32  O1a O     6.6650  -21.6086
            33  Z   *     4.4216  -19.5041
            34  C1y C    28.9028  -14.8040
            35  C1y C    28.9028  -13.4711
            36  O2a O    27.4297  -15.9264
            37  C1y C    30.0954  -15.5055
            38  O2x O    30.0954  -12.7696
            39  C1b C    27.7804  -12.7696
            40  C1y C    26.2371  -16.1369
            41  C1y C    31.2880  -14.8040
            42  O1a O    30.0954  -16.8384
            43  C1y C    31.2880  -13.4711
            44  O1a O    27.7804  -11.3666
            45  O2x O    25.0445  -15.4353
            46  C1y C    26.2371  -17.5399
            47  O1a O    32.4805  -15.5055
            48  O2a O    32.4805  -12.7696
            49  C1y C    23.8520  -16.1369
            50  C1y C    25.0445  -18.1712
            51  O1a O    27.4297  -18.1712
            52  C1y C    33.6731  -12.0681
            53  C1y C    23.8520  -17.5399
            54  C1b C    22.6594  -15.4353
            55  O1a O    25.0445  -19.5743
            56  C1y C    33.6731  -10.7352
            57  C1y C    34.8657  -12.7696
            58  O1a O    22.6594  -18.1712
            59  O2a O    22.6594  -14.1025
            60  O2x O    34.8657  -10.0337
            61  C1b C    32.4805  -10.0337
            62  C1y C    36.0582  -12.0681
            63  O1a O    34.8657  -14.1025
            64  C1y C    36.0582  -10.7352
            65  O1a O    31.4283  -10.9457
            66  O1a O    37.1807  -12.7696
            67  O1a O    37.1807  -10.0337
            68  Z   *    39.8687  -10.6810
BOND        73
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11   12  10 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1 #Up
            20   18  21 1 #Down
            21   19  22 1
            22   23  21 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    5   7 1
            34   16  18 1
            35   27  29 1
            36   34  35 1
            37   34  36 1 #Down
            38   34  37 1
            39   35  38 1
            40   35  39 1 #Up
            41   40  36 1 #Down
            42   37  41 1
            43   37  42 1 #Up
            44   38  43 1
            45   39  44 1
            46   40  45 1
            47   40  46 1
            48   41  47 1 #Down
            49   43  48 1 #Down
            50   45  49 1
            51   46  50 1
            52   46  51 1 #Down
            53   52  48 1 #Down
            54   49  53 1
            55   49  54 1 #Up
            56   50  55 1 #Up
            57   52  56 1
            58   52  57 1
            59   53  58 1 #Down
            60   54  59 1
            61   56  60 1
            62   56  61 1 #Up
            63   57  62 1
            64   57  63 1 #Up
            65   60  64 1
            66   61  65 1
            67   62  66 1 #Down
            68   64  67 1 #Down
            69   41  43 1
            70   50  53 1
            71   62  64 1
            72   67  68 1
            73    1  59 1 #Down
BRACKET     1     5.6000  -23.3800    5.6000   -9.0300
            1    38.5000   -9.0300   38.5000  -23.3800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65
            1   66  67
  REPEAT    1 
///
ENTRY       D05364                      Drug
NAME        Parathyroid hormone (human) (USAN);
            Parathyroid hormone (INN);
            ALX 1-11;
            Parathormone;
            PTH;
            Natpara (TN)
FORMULA     C408H674N126O126S2
EXACT_MASS  9418.9648
MOL_WEIGHT  9424.6158
SEQUENCE    H-Ser Val Ser Glu Ile Gln Leu Met His Asn Leu Gly Lys His Leu Asn
            Ser Met Glu Arg Val Glu Trp Leu Arg Lys Lys Leu Gln Asp Val His
            Asn Phe Val Ala Leu Gly Ala Pro Leu Ala Pro Arg Asp Ala Gly Ser
            Gln Arg Pro Arg Lys Lys Glu Asp Asn Val Leu Val Glu Ser His Glu
            Lys Ser Leu Gly Glu Ala Asp Lys Ala Asp Val Asn Val Leu Thr Lys
            Ala Lys Ser Gln-OH
  TYPE      Peptide
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
REMARK      Same as: C16051
            ATC code: H05AA03
            Product: D05364<US>
EFFICACY    Diagnostic (pseudohypoparathyroidism, hypocalcemia), Osteoporosis agent, Parathyroid hormone receptor agonist
  DISEASE   Hypoparathyroidism [DS:H01862]
COMMENT     peptide hormone
            Treatment of osteoporosis, as an antiosteoporotic, in the treatment of bone and mineral disease and disorders, bone metabolism regulator, blood calcium regulator
TARGET      PTH1R [HSA:5745] [KO:K04585]
            PTH2R [HSA:5746] [KO:K04586]
INTERACTION  
DBLINKS     CAS: 68893-82-3
            PubChem: 47207043
///
ENTRY       D05365                      Drug
NAME        Parbendazole (USAN/INN)
FORMULA     C13H17N3O2
EXACT_MASS  247.1321
MOL_WEIGHT  247.293
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 14255-87-9
            PubChem: 47207044
            PDB-CCD: H1C
            LigandBox: D05365
            NIKKAJI: J9.604K
ATOM        18
            1   C8x C    16.6740  -15.9807
            2   C8y C    16.6740  -17.3882
            3   C8x C    17.8929  -18.0919
            4   C8y C    19.1118  -17.3882
            5   C8y C    19.1118  -15.9807
            6   C8x C    17.8929  -15.2770
            7   N5x N    20.4504  -17.8231
            8   C8y C    21.2777  -16.6845
            9   N4x N    20.4504  -15.5458
            10  N1b N    22.6557  -16.6845
            11  C1b C    15.4551  -18.0919
            12  C1b C    14.2533  -17.3978
            13  C1b C    13.0595  -18.0870
            14  C1a C    11.8620  -17.3953
            15  C7a C    23.3512  -17.8886
            16  O7a O    24.7796  -17.8877
            17  O6a O    22.6453  -19.1117
            18  C1a C    25.4947  -19.1238
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
///
ENTRY       D05366                      Drug
NAME        Procaterol hydrochloride hydrate (JP18);
            Meptin (TN)
FORMULA     (C16H22N2O3)2. 2HCl. H2O
EXACT_MASS  670.29
MOL_WEIGHT  671.6521
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AC16 R03CC08
            Chemical structure group: DG01055
            Product (DG01055): D05366<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 81262-93-3
            PubChem: 47207045
            LigandBox: D05366
ATOM        45
            1   X   Cl   41.1454  -16.1616
            2   C8y C    27.0814  -15.8115
            3   C8y C    27.0814  -17.2109
            4   C8y C    28.2709  -17.9106
            5   C8y C    29.5304  -17.2109
            6   C8x C    29.5304  -15.8115
            7   C8x C    28.2709  -15.1118
            8   N4x N    25.8919  -17.9106
            9   C8y C    25.8919  -19.3100
            10  C8x C    27.0814  -20.0097
            11  C8x C    28.2709  -19.3100
            12  C1c C    30.7199  -17.9106
            13  C1c C    31.9793  -17.2109
            14  N1b N    33.1688  -17.9106
            15  C1c C    34.3583  -17.2109
            16  C1a C    35.6178  -17.9106
            17  O1a O    30.7199  -19.3100
            18  C1b C    31.9793  -15.8115
            19  C1a C    34.3583  -15.8115
            20  C1a C    30.7199  -15.1118
            21  O1a O    25.8919  -15.1118
            22  O5x O    24.7024  -20.0097
            23  O0  O    41.4952  -18.6100
            24  X   Cl   41.1454  -16.1616
            25  C8y C    27.0814  -15.8115
            26  C8y C    27.0814  -17.2109
            27  C8y C    28.2709  -17.9106
            28  C8y C    29.5304  -17.2109
            29  C8x C    29.5304  -15.8115
            30  C8x C    28.2709  -15.1118
            31  C1c C    30.7199  -17.9106
            32  C1c C    31.9793  -17.2109
            33  N1b N    33.1688  -17.9106
            34  C1c C    34.3583  -17.2109
            35  C1a C    35.6178  -17.9106
            36  C1a C    34.3583  -15.8115
            37  C1b C    31.9793  -15.8115
            38  C1a C    30.7199  -15.1118
            39  O1a O    30.7199  -19.3100
            40  C8x C    28.2709  -19.3100
            41  C8x C    27.0814  -20.0097
            42  C8y C    25.8919  -19.3100
            43  N4x N    25.8919  -17.9106
            44  O5x O    24.7024  -20.0097
            45  O1a O    25.8919  -15.1118
BOND        44
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  17 1 #Up
            18   13  18 1 #Up
            19   15  19 1
            20   18  20 1
            21    2  21 1
            22    9  22 2
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  29 1
            27   29  30 2
            28   25  30 1
            29   26  43 1
            30   43  42 1
            31   42  41 1
            32   41  40 2
            33   27  40 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   31  39 1 #Up
            40   32  37 1 #Up
            41   34  36 1
            42   37  38 1
            43   25  45 1
            44   42  44 2
BRACKET     1    39.4100  -17.0100   39.4100  -15.3300
            1    42.0700  -15.3300   42.0700  -17.0100
            1  2
  ORIGINAL  1    1
  REPEAT    1   24
            2    22.8200  -20.8600   22.8200  -13.5100
            2    37.8700  -13.5100   37.8700  -20.8600
            2  2
  ORIGINAL  2    2   3   4   5   6   7  12  13  14  15  16  19  18  20  17  11
            2   10   9   8  22  21
  REPEAT    2   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            2   41  42  43  44  45
///
ENTRY       D05367                      Drug
NAME        Parconazole hydrochloride (USAN)
FORMULA     C17H16Cl2N2O3. HCl
EXACT_MASS  402.0305
MOL_WEIGHT  403.6875
CLASS       Antifungal
             DG01883  Imidazole antifungal
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 62973-77-7
            PubChem: 47207046
            LigandBox: D05367
            NIKKAJI: J364.923G
ATOM        25
            1   C1z C    19.4784  -19.2189
            2   C8y C    18.2795  -18.5288
            3   O2x O    19.9055  -20.5348
            4   C1b C    18.4433  -20.1255
            5   O2x O    20.6015  -18.4000
            6   C8y C    18.2795  -17.1425
            7   C8x C    17.0804  -19.2189
            8   C1y C    21.2917  -20.5348
            9   N4y N    16.9929  -20.1312
            10  C1x C    21.7302  -19.2189
            11  C8x C    17.0804  -16.4524
            12  X   Cl   19.4784  -16.4524
            13  C8x C    15.8815  -18.5288
            14  C1b C    22.7128  -21.3068
            15  C8x C    15.8640  -19.3125
            16  C8x C    16.5600  -21.4472
            17  C8y C    15.8815  -17.1425
            18  C8x C    14.7411  -20.1312
            19  N5x N    15.1738  -21.4472
            20  X   Cl   14.6827  -16.4524
            21  O2a O    23.8941  -20.5829
            22  C1b C    25.1046  -21.2402
            23  C3b C    26.3304  -20.4895
            24  C3a C    27.5428  -19.7895
            25  X   Cl   28.9100  -22.1900
BOND        26
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   15  18 2
            18   16  19 2
            19   17  20 1
            20    8  10 1
            21   13  17 2
            22   18  19 1
            23   14  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 3
///
ENTRY       D05368                      Drug
NAME        Freeze-dried botulism antitoxin, equine (JP18)
REMARK      Therapeutic category: 6331
            Product: D05368<JP>
EFFICACY    Antitoxin
DBLINKS     PubChem: 17398293
///
ENTRY       D05369                      Drug
NAME        Paregoric (USP)
CLASS       Analgesic
             DG01984  Opioid analgesics
EFFICACY    Antiperistaltic
INTERACTION  
DBLINKS     CAS: 8029-99-0
            PubChem: 47207047
///
ENTRY       D05371                      Drug
NAME        Pareptide sulfate (USAN)
FORMULA     (C14H26N4O3)2. H2SO4
EXACT_MASS  694.3684
MOL_WEIGHT  694.841
EFFICACY    Antiparkinsonian
DBLINKS     CAS: 61484-39-7
            PubChem: 47207048
            LigandBox: D05371
            NIKKAJI: J244.999D
ATOM        47
            1   C1y C    18.9450  -21.9071
            2   N1x N    17.8159  -21.1076
            3   C1x C    16.7066  -21.9344
            4   C1x C    17.1501  -23.2449
            5   C1x C    18.5335  -23.2281
            6   C5a C    20.1431  -21.2154
            7   N1c N    21.3245  -21.8977
            8   O5a O    20.1432  -19.8321
            9   C1c C    22.4979  -21.2202
            10  C1a C    21.3246  -23.2903
            11  C1b C    23.6751  -21.9001
            12  C1c C    24.8506  -21.2215
            13  C1a C    26.0266  -21.9007
            14  C5a C    22.4981  -19.2787
            15  N1b N    23.6774  -18.5978
            16  O5a O    21.2811  -18.5758
            17  C1b C    23.6777  -17.2035
            18  C5a C    24.8543  -16.5242
            19  C1a C    24.8508  -19.8321
            20  N1a N    26.0249  -17.2001
            21  O5a O    24.8546  -15.1283
            22  S4a S    31.2112  -19.9084
            23  O1d O    31.2112  -18.5258
            24  O1d O    31.2112  -21.2910
            25  O1d O    29.8285  -19.9084
            26  O1d O    32.5937  -19.9084
            27  C1y C    18.9450  -21.9071
            28  N1x N    17.8159  -21.1076
            29  C1x C    16.7066  -21.9344
            30  C1x C    17.1501  -23.2449
            31  C1x C    18.5335  -23.2281
            32  C5a C    20.1431  -21.2154
            33  N1c N    21.3245  -21.8977
            34  C1c C    22.4979  -21.2202
            35  C1b C    23.6751  -21.9001
            36  C1c C    24.8506  -21.2215
            37  C1a C    26.0266  -21.9007
            38  C1a C    24.8508  -19.8321
            39  C5a C    22.4981  -19.2787
            40  N1b N    23.6774  -18.5978
            41  C1b C    23.6777  -17.2035
            42  C5a C    24.8543  -16.5242
            43  N1a N    26.0249  -17.2001
            44  O5a O    24.8546  -15.1283
            45  O5a O    21.2811  -18.5758
            46  C1a C    21.3246  -23.2903
            47  O5a O    20.1432  -19.8321
BOND        46
            1    22  23 2
            2    22  24 2
            3    22  25 1
            4    22  26 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     1   5 1
            10    6   7 1
            11    6   8 2
            12    1   6 1 #Down
            13    7   9 1
            14    7  10 1
            15    9  11 1
            16   11  12 1
            17   12  13 1
            18    9  14 1 #Up
            19   14  15 1
            20   14  16 2
            21   15  17 1
            22   17  18 1
            23   12  19 1
            24   18  20 1
            25   18  21 2
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   27  31 1
            31   32  33 1
            32   32  47 2
            33   27  32 1 #Down
            34   33  34 1
            35   33  46 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   34  39 1 #Up
            40   39  40 1
            41   39  45 2
            42   40  41 1
            43   41  42 1
            44   36  38 1
            45   42  43 1
            46   42  44 2
BRACKET     1    16.3100  -24.2900   16.3100  -14.8400
            1    27.7900  -14.8400   27.7900  -24.2900
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   9  11  12  13  19  14  15  17  18
            1   20  21  16  10   8
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47
///
ENTRY       D05372                      Drug
NAME        Freeze-dried mamushi antivenom, equine (JP18)
REMARK      Therapeutic category: 6331
            Product: D05372<JP>
EFFICACY    Antitoxin
DBLINKS     PubChem: 17398294
///
ENTRY       D05373                      Drug
NAME        Maltose hydrate (JP18);
            Maltose 10 (TN)
FORMULA     C12H22O11. H2O
EXACT_MASS  360.1268
MOL_WEIGHT  360.3118
REMARK      Therapeutic category: 3233
            Product: D05373<JP>
EFFICACY    Supplement (nutrient)
DBLINKS     CAS: 6363-53-7
            PubChem: 47207049
            LigandBox: D05373
            NIKKAJI: J257.354G
ATOM        24
            1   C1y C    23.9400  -14.7700
            2   C1y C    23.9400  -13.3700
            3   O2a O    22.6800  -15.4700
            4   C1y C    25.1300  -15.4700
            5   O2x O    25.1300  -12.6700
            6   C1b C    22.6800  -12.6700
            7   C1y C    21.4900  -16.1700
            8   C1y C    26.3200  -14.7700
            9   O1a O    25.1300  -16.8700
            10  C1y C    26.3200  -13.3700
            11  O1a O    21.4900  -13.3700
            12  O2x O    20.3000  -15.4700
            13  C1y C    21.4900  -17.5700
            14  O1a O    27.5800  -15.4700
            15  O1a O    27.5800  -12.6700
            16  C1y C    19.1100  -16.1700
            17  C1y C    20.3000  -18.2700
            18  O1a O    22.6800  -18.2700
            19  C1y C    19.1100  -17.5700
            20  C1b C    17.8500  -15.4700
            21  O1a O    20.3000  -19.6700
            22  O1a O    17.8500  -18.2700
            23  O1a O    16.6600  -16.1700
            24  O0  O    32.2700  -16.7300
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       D05374                      Drug
NAME        Paroxetine hydrochloride (USP);
            Paxil (TN)
FORMULA     C19H20FNO3. HCl
EXACT_MASS  365.1194
MOL_WEIGHT  365.8263
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N06AB05
            Chemical structure group: DG00944
            Product (DG00944): D02260<JP/US> D05374<US> D05375<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Obsessive compulsive disorder [DS:H01450]
            Panic disorder [DS:H01664]
            Social anxiety disorder [DS:H01670]
            Generalized anxiety disorder [DS:H01662]
COMMENT     Fluoxetine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 78246-49-8
            PubChem: 47207050
            ChEBI: 7944
            LigandBox: D05374
            NIKKAJI: J345.197F
ATOM        25
            1   C1y C    25.2966  -20.5661
            2   C1y C    24.0856  -21.2622
            3   C8y C    25.3023  -19.1620
            4   C1x C    26.5074  -21.2622
            5   C1b C    22.8746  -20.5661
            6   C1x C    24.0856  -22.6663
            7   C8x C    26.5133  -18.4659
            8   C8x C    24.0913  -18.4659
            9   C1x C    26.5074  -22.6663
            10  O2a O    21.6576  -21.2622
            11  N1x N    25.2966  -23.3626
            12  C8x C    26.5133  -17.0677
            13  C8x C    24.0913  -17.0619
            14  C8y C    20.4465  -20.5601
            15  C8y C    25.3023  -16.3657
            16  C8x C    20.4525  -19.1679
            17  C8x C    19.2415  -21.2681
            18  X   F    25.2381  -14.9675
            19  C8y C    19.2472  -18.4659
            20  C8x C    18.0305  -20.5661
            21  C8y C    18.0305  -19.1679
            22  O2x O    18.9607  -17.0911
            23  O2x O    16.9891  -18.2260
            24  C1x C    17.5624  -16.9391
            25  X   Cl   29.5912  -22.1540
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    9  11 1
            25   13  15 1
            26   20  21 1
            27   23  24 1
///
ENTRY       D05375                      Drug
NAME        Paroxetine mesylate (USAN);
            Brisdelle (TN);
            Pexeva (TN)
FORMULA     C19H20FNO3. CH4SO3
EXACT_MASS  425.1308
MOL_WEIGHT  425.4711
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N06AB05
            Chemical structure group: DG00944
            Product (DG00944): D02260<JP/US> D05374<US> D05375<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Obsessive compulsive disorder [DS:H01450]
            Panic disorder [DS:H01664]
            Generalized anxiety disorder [DS:H01662]
COMMENT     Fluoxetine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 217797-14-3
            PubChem: 47207051
            LigandBox: D05375
ATOM        29
            1   C1y C    10.4825   -8.1745
            2   C1y C     9.2690   -8.8721
            3   C8y C    10.4883   -6.8611
            4   C1x C    11.6958   -8.8721
            5   C1b C     8.0556   -8.1745
            6   C1x C     9.2690  -10.2791
            7   C8x C    11.7018   -6.1634
            8   C8x C     9.2748   -6.1634
            9   C1x C    11.6958  -10.2791
            10  O2a O     6.8361   -8.8721
            11  N1x N    10.4825  -10.9766
            12  C8x C    11.7018   -4.7624
            13  C8x C     9.2748   -4.7566
            14  C8y C     5.6226   -8.1686
            15  C8y C    10.4883   -4.0589
            16  C8x C     5.6286   -6.7733
            17  C8x C     4.4151   -8.8781
            18  X   F    10.4942   -2.7982
            19  C8y C     4.4208   -6.0699
            20  C8x C     3.2016   -8.1745
            21  C8y C     3.2016   -6.7733
            22  O2x O     4.1337   -4.6456
            23  O2x O     2.2048   -5.7829
            24  C1x C     2.6857   -4.3996
            25  O1d O    15.9383   -6.5271
            26  S4a S    15.9383   -7.9217
            27  C1a C    14.5438   -7.9217
            28  O1d O    17.3329   -7.9217
            29  O1d O    15.9383   -9.3162
BOND        31
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    9  11 1
            25   13  15 1
            26   20  21 1
            27   23  24 1
            28   25  26 2
            29   26  27 1
            30   26  28 1
            31   26  29 2
///
ENTRY       D05376                      Drug
NAME        Partricin (USAN)
EFFICACY    Antifungal, Antiprotozoal
COMMENT     Polyenes
DBLINKS     CAS: 11096-49-4
            PubChem: 47207052
///
ENTRY       D05377                      Drug
NAME        Pascolizumab (USAN/INN)
EFFICACY    Antiasthmatic, Anti-IL-4 antibody
COMMENT     Monoclonal antibody
            Treatment of asthma
TARGET      IL4 [HSA:3565] [KO:K05430]
DBLINKS     CAS: 331243-22-2
            PubChem: 47207053
///
ENTRY       D05378                      Drug
NAME        Pazinaclone (USAN/INN)
FORMULA     C25H23ClN4O4
EXACT_MASS  478.1408
MOL_WEIGHT  478.9275
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
EFFICACY    Antianxiety
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 103255-66-9
            PubChem: 47207054
            LigandBox: D05378
            NIKKAJI: J389.344H
ATOM        34
            1   C8x C    12.3900  -21.4900
            2   C8x C    12.3900  -22.8900
            3   C8x C    13.5800  -23.5900
            4   C8y C    14.7700  -22.8900
            5   C8y C    14.7700  -21.4900
            6   C8x C    13.5800  -20.7900
            7   C1y C    16.1000  -23.3800
            8   N1y N    16.9400  -22.1900
            9   C5x C    16.1000  -21.0700
            10  O5x O    16.5900  -19.7400
            11  C8y C    18.3400  -22.1900
            12  C8x C    19.0400  -23.4500
            13  C8x C    20.4400  -23.4500
            14  C8y C    21.1400  -22.1900
            15  C8y C    20.4400  -21.0000
            16  N5x N    19.0400  -21.0000
            17  C8x C    22.5400  -22.1900
            18  C8x C    23.2400  -21.0000
            19  C8y C    22.5400  -19.8100
            20  N5x N    21.1400  -19.8100
            21  X   Cl   23.2400  -18.5500
            22  C1b C    16.1000  -24.7800
            23  C5a C    17.2900  -25.4100
            24  O5a O    18.4800  -24.7800
            25  N1y N    17.2900  -26.8800
            26  C1x C    18.4800  -27.5100
            27  C1x C    18.4800  -28.9100
            28  C1z C    17.2200  -29.6100
            29  C1x C    16.0300  -28.9800
            30  C1x C    16.0300  -27.5800
            31  O2x O    18.3400  -30.4500
            32  C1x C    17.9200  -31.7800
            33  C1x C    16.5200  -31.7800
            34  O2x O    16.1000  -30.4500
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   19  21 1
            25    7  22 1
            26   22  23 1
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   28  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   28  34 1
///
ENTRY       D05379                      Drug
NAME        Paulomycin (USAN)
EFFICACY    Antibacterial
DBLINKS     CAS: 59794-18-2
            PubChem: 47207055
///
ENTRY       D05380                      Drug
NAME        Pazopanib hydrochloride (JAN/USAN);
            Votrient (TN)
FORMULA     C21H23N7O2S. HCl
EXACT_MASS  473.1401
MOL_WEIGHT  473.979
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EX03
            Product: D05380<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Renal cell carcinoma [DS:H00021]
            Soft tissue sarcoma [DS:H02427]
TARGET      PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 635702-64-6
            PubChem: 47207056
            ChEBI: 71217
            LigandBox: D05380
ATOM        32
            1   C8x C     8.1900  -18.2000
            2   C8y C     8.1900  -19.6000
            3   C8y C     9.4024  -20.3000
            4   C8x C    10.6149  -19.6000
            5   C8y C    10.6149  -18.2000
            6   C8x C     9.4024  -17.5000
            7   N5x N    13.0397  -19.6000
            8   C8y C    13.0397  -18.2000
            9   N1b N    11.8273  -17.5000
            10  C8x C    14.2522  -20.3000
            11  C8x C    15.4646  -19.6000
            12  C8y C    15.4646  -18.2000
            13  N5x N    14.2522  -17.5000
            14  N1c N    16.6811  -17.4977
            15  C8y C    17.8786  -18.1892
            16  C1a C    16.6811  -16.1002
            17  C1a C     6.9776  -20.3000
            18  S4a S     9.4024  -21.6998
            19  N1a N     9.4024  -23.0998
            20  O3c O     7.9800  -21.6998
            21  O3c O    10.7800  -21.6998
            22  C8x C    17.8787  -19.5997
            23  C8x C    19.0911  -20.2996
            24  C8y C    20.3035  -19.5996
            25  C8y C    20.3035  -18.1891
            26  C8x C    19.0910  -17.4892
            27  C8y C    21.6450  -20.0354
            28  N4y N    22.4741  -18.8942
            29  N5x N    21.6449  -17.7532
            30  C1a C    23.8700  -18.8942
            31  C1a C    22.0716  -21.3485
            32  X   Cl   22.1900  -23.9400
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   12  14 1
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19    3  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
            23   15  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  26 2
            29   24  27 2
            30   27  28 1
            31   28  29 1
            32   25  29 2
            33   28  30 1
            34   27  31 1
///
ENTRY       D05381                      Drug
NAME        Pazoxide (USAN/INN)
FORMULA     C12H10Cl2N2O2S
EXACT_MASS  315.984
MOL_WEIGHT  317.191
EFFICACY    Antihypertensive
DBLINKS     CAS: 21132-59-2
            PubChem: 47207057
            LigandBox: D05381
            NIKKAJI: J10.778F
ATOM        19
            1   C8y C    28.5631  -16.9074
            2   C8y C    28.5631  -18.3150
            3   C8x C    29.7821  -19.0188
            4   C8y C    31.0012  -18.3150
            5   C8y C    31.0012  -16.9074
            6   C8x C    29.7821  -16.2036
            7   S2x S    32.2202  -19.0188
            8   N5x N    33.4392  -18.3150
            9   C8y C    33.4392  -16.9074
            10  N4x N    32.2202  -16.2036
            11  O3c O    31.0012  -19.7226
            12  O3c O    33.4392  -19.7226
            13  X   Cl   27.3441  -16.2036
            14  X   Cl   27.3441  -19.0188
            15  C1y C    34.6433  -16.2121
            16  C1x C    35.9480  -16.6520
            17  C2x C    36.7696  -15.5443
            18  C2x C    35.9702  -14.4207
            19  C1x C    34.6543  -14.8338
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    7  12 2
            14    1  13 1
            15    2  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 1
///
ENTRY       D05382                      Drug
NAME        Pazufloxacin mesilate (JP18);
            Pazufloxacin methanesulfonate;
            Pasil (TN)
FORMULA     C16H15FN2O4. CH4SO3
EXACT_MASS  414.0897
MOL_WEIGHT  414.4054
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Therapeutic category: 6241
            ATC code: J01MA18
            Chemical structure group: DG00629
            Product (DG00629): D05382<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 163680-77-1
            PubChem: 47207058
            LigandBox: D05382
ATOM        28
            1   C1x C     5.4862   -9.9649
            2   C1z C     6.1845   -8.7079
            3   C1x C     6.8828   -9.9649
            4   C8y C     7.3716   -8.0097
            5   N1a N     4.9974   -8.0097
            6   O2x O     8.5587  -10.1743
            7   C1y C    10.9329  -10.1743
            8   C1x C     9.7458  -10.8726
            9   C8y C     8.5587   -8.7778
            10  C8y C     7.3716   -6.6131
            11  C8x C     8.5587   -5.9148
            12  N4y N    10.9329   -8.7778
            13  C8y C     9.7458   -8.0795
            14  C8y C     9.7458   -6.6829
            15  C8y C    10.9329   -5.9846
            16  C8y C    12.1898   -6.6829
            17  C8x C    12.1898   -8.0795
            18  C6a C    13.3769   -5.9846
            19  O6a O    13.3769   -4.5880
            20  O6a O    14.5640   -6.6829
            21  O5x O    10.9329   -4.5880
            22  X   F     6.1147   -5.9148
            23  C1a C    12.1898  -10.8726
            24  C1a C    16.3934   -9.7380
            25  S4a S    17.7940   -9.7380
            26  O1d O    17.7940  -11.1386
            27  O1d O    19.1946   -9.7380
            28  O1d O    17.7940   -8.3374
BOND        30
            1     4  10 1
            2    10  11 2
            3    11  14 1
            4     1   3 1
            5     3   2 1
            6     6   9 1
            7    12   7 1
            8     7   8 1
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    8   6 1
            16   16  18 1
            17    4   2 1
            18   18  19 2
            19    1   2 1
            20   18  20 1
            21    2   5 1
            22   15  21 2
            23   13   9 1
            24   10  22 1
            25    9   4 2
            26    7  23 1 #Up
            27   24  25 1
            28   25  26 2
            29   25  27 1
            30   25  28 2
///
ENTRY       D05383                      Drug
NAME        Pegacaristim (USAN/INN)
FORMULA     C785H1297N220O221S7(C2H4O)n
SEQUENCE    SPAPPACDLR VLSKLLRDSH VLHSRLSQCP EVHPLPTPVL LPAVDFSLGE WKTQMEETKA
            QDILGAVTLL LEGVMAARGQ LGPTCLSSLL GQLSGQVRLL LGALQSLLGT QLPPQGRTTA
            HKDPNAIFLS FQHLLRGKVR FLMLVGGSTL CVRRAPPTTA VPS
            (Pegylation site: 1)
  TYPE      Peptide
EFFICACY    Antithrombocytopenia, Megakaryocyte stimulating factor
COMMENT     Treatment of thrombocytopenia
DBLINKS     CAS: 187139-68-0
            PubChem: 47207059
///
ENTRY       D05384                      Drug
NAME        Pegademase bovine (USAN);
            Pegademase (INN);
            Adagen (TN)
REMARK      ATC code: L03AX04
EFFICACY    Enzyme replacement (adenosine deaminase)
  DISEASE   Adenosine deaminase deficiency [DS:H02309]
COMMENT     Enzyme replacement therapy product
            pegylated adenosine deaminase (PEG-ADA) [HSA:100] [KO:K01488]
            Treatment of adenosine deaminase deficiency
DBLINKS     CAS: 130167-68-9
            PubChem: 47207060
///
ENTRY       D05385                      Drug
NAME        Pegamotecan (USAN);
            Prothecan (TN)
FORMULA     C50H44N6O13(C2H4O)n
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic
COMMENT     Treatment of gastric and gastroesophageal junction adenocarcinoma
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 581079-18-7
            PubChem: 47207061
            LigandBox: D05385
ATOM        72
            1   C1z C    42.9128  -17.5353
            2   C1x C    45.3381  -18.9212
            3   O7x O    45.3381  -17.5353
            4   C7x C    44.1601  -16.8424
            5   C8y C    42.9128  -18.9212
            6   C8y C    44.1601  -19.6142
            7   O6a O    44.1601  -15.4565
            8   C8x C    41.7348  -19.6142
            9   C8y C    41.7348  -21.0001
            10  N4y N    42.9128  -21.6931
            11  C8y C    44.1601  -21.0001
            12  C8y C    40.6953  -21.9010
            13  C8y C    41.3190  -23.2176
            14  C1x C    42.7049  -23.0790
            15  N5x N    39.3094  -21.9010
            16  C8y C    38.6164  -23.1483
            17  C8y C    39.3094  -24.3263
            18  C8x C    40.6953  -24.3263
            19  C8x C    37.2305  -23.1483
            20  C8x C    36.5376  -24.3263
            21  C8x C    37.2305  -25.5043
            22  C8x C    38.6164  -25.5043
            23  O5x O    45.3381  -21.6931
            24  C1b C    42.9128  -16.1494
            25  C1a C    41.7348  -15.4565
            26  C1x C    18.7286  -15.4565
            27  O7x O    18.7286  -16.8424
            28  C7x C    19.9066  -17.5353
            29  C1z C    21.1539  -16.8424
            30  C8y C    21.1539  -15.4565
            31  C8y C    19.9066  -14.7635
            32  O6a O    19.9066  -18.9212
            33  C8x C    22.3320  -14.7635
            34  C8y C    22.3320  -13.3776
            35  N4y N    21.1539  -12.6846
            36  C8y C    19.9066  -13.3776
            37  C8y C    23.3714  -12.4767
            38  C8y C    22.7477  -11.1601
            39  C1x C    21.3618  -11.2987
            40  N5x N    24.7573  -12.4767
            41  C8y C    25.4503  -11.2294
            42  C8y C    24.7573  -10.0514
            43  C8x C    23.3714  -10.0514
            44  C8x C    26.8362  -11.2294
            45  C8x C    27.5291  -10.0514
            46  C8x C    26.8362   -8.8734
            47  C8x C    25.4503   -8.8734
            48  O5x O    18.7286  -12.6846
            49  O7a O    22.3320  -17.5353
            50  C1b C    21.1539  -18.2283
            51  C1a C    22.3320  -18.9212
            52  C7a C    23.5100  -16.8424
            53  C1c C    24.6880  -17.5353
            54  O6a O    23.5100  -15.4565
            55  N1b N    25.8660  -16.8424
            56  C5a C    27.0441  -17.5353
            57  C1b C    28.2221  -16.8424
            58  O5a O    27.0441  -18.9212
            59  O2a O    29.4001  -17.5353
            60  C1b C    31.2711  -16.8424
            61  C1b C    32.4491  -17.5353
            62  O2a O    33.6272  -16.8424
            63  C1b C    35.8446  -17.5353
            64  C5a C    37.0226  -16.8424
            65  N1b N    38.2007  -17.5353
            66  C1c C    39.3787  -16.8424
            67  C7a C    40.5567  -17.5353
            68  O7a O    41.7348  -16.8424
            69  C1a C    24.6880  -18.9212
            70  O5a O    37.0226  -15.4565
            71  C1a C    39.3787  -15.4565
            72  O6a O    40.5567  -18.9212
BOND        81
            1     2   3 1
            2     3   4 1
            3     5   6 2
            4     2   6 1
            5     4   7 2
            6     5   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  13 2
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   11  23 2
            26    1   4 1
            27    1   5 1
            28   24  25 1
            29    1  24 1 #Up
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   28  32 2
            37   30  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 1
            41   31  36 1
            42   34  37 1
            43   37  38 1
            44   38  39 1
            45   35  39 1
            46   37  40 2
            47   40  41 1
            48   41  42 2
            49   42  43 1
            50   43  38 2
            51   41  44 1
            52   44  45 2
            53   45  46 1
            54   46  47 2
            55   42  47 1
            56   36  48 2
            57   29  49 1 #Down
            58   29  50 1 #Up
            59   50  51 1
            60   49  52 1
            61   52  53 1
            62   52  54 2
            63   53  55 1
            64   55  56 1
            65   56  57 1
            66   56  58 2
            67   57  59 1
            68   59  60 1
            69   60  61 1
            70   61  62 1
            71   62  63 1
            72   63  64 1
            73   64  65 1
            74   65  66 1
            75   66  67 1
            76   67  68 1
            77   53  69 1 #Up
            78   64  70 2
            79   66  71 1 #Up
            80   67  72 2
            81    1  68 1 #Down
BRACKET     1    30.6600  -18.2000   30.6600  -15.9600
            1    34.1600  -15.9600   34.1600  -18.2000
            1  n
  ORIGINAL  1   60  61  62
  REPEAT    1 
///
ENTRY       D05386                      Drug
NAME        Pegaptanib sodium (JAN/USAN);
            Macugen (TN)
FORMULA     C294H342F13N107O188P28(C2H4O)n. 28Na
REMARK      ATC code: S01LA03
EFFICACY    Aging-related macular degeneration therapeutic agent, Angiogenesis inhibitor, Anti-VEGF aptamer
COMMENT     Pegaptanib inhibits VEGF165 selectively.
            Treatment of age-related macular degeneration disease
TARGET      VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 222716-86-1
            PubChem: 47207062
            NIKKAJI: J2.229.653A
///
ENTRY       D05387                      Drug
NAME        Pegaspargase (JAN/USAN/INN);
            Oncaspar (TN)
REMARK      ATC code: L01XX24
            Product: D05387<US>
EFFICACY    Antineoplastic
  DISEASE   Acute lymphoblastic leukemia [DS:H00001 H00002]
COMMENT     PEG-L-asparaginase [KO:K01424] [EC:3.5.1.1]
INTERACTION  
DBLINKS     CAS: 130167-69-0
            PubChem: 47207063
///
ENTRY       D05388                      Drug
NAME        Peglicol 5 oleate (USAN);
            Labrafil M1944CS (TN)
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     PubChem: 47207064
///
ENTRY       D05389                      Drug
NAME        Pegnartograstim (USAN/INN)
SEQUENCE    MAPTYRASSL PQSFLLKSLE QVRKIQGDGA ALQEKLCATY KLCHPEELVL LGHSLGIPWA
            PLSSCPSQAL QLAGCLSQLH SGLFLYQGLL QALEGISPEL GPTLDTLQLD VADFATTIWQ
            QMEELGMAPA LQPTQGAMPA FASAFQRRAG GVLVASHLQS FLEVSYRVLR HLAQP
            (Disulfide bridge: 37-43, 65-75)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     see Nartograstim [DR:D03245]
            Parenteral adjuvant to anticancer chemotherapy
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 204565-76-4
            PubChem: 47207065
///
ENTRY       D05390                      Drug
NAME        Pegorgotein (USAN/INN);
            Dismutec (TN)
EFFICACY    Cerebroprotective, Free radical scavenger
COMMENT     PEG-SOD (superoxide dismutase by conjugating it with polyethylene glycol)
            Free oxygen radical scavenger
            See superoxide dismutase [KO:K00518] [EC:1.15.1.1]
DBLINKS     CAS: 155773-57-2
            PubChem: 47207066
///
ENTRY       D05391                      Drug
NAME        Pegoterate (USAN/INN)
FORMULA     (C10H8O4)n
REMARK      Same as: C21451
EFFICACY    Pharmaceutic aid (suspending)
DBLINKS     CAS: 9003-68-3 25038-59-9
            PubChem: 47207067
            NIKKAJI: J611.074F
ATOM        16
            1   C8x C    11.5500  -14.3500
            2   C8y C    11.5500  -15.7500
            3   C8x C    12.7624  -16.4500
            4   C8x C    13.9749  -15.7500
            5   C8y C    13.9749  -14.3500
            6   C8x C    12.7624  -13.6500
            7   C7a C    15.2060  -13.6390
            8   O7a O    16.4112  -14.3347
            9   O6a O    15.2057  -12.2501
            10  C4a C    10.3376  -16.4500
            11  Z   *     7.7421  -14.9896
            12  O4a O    10.3375  -17.8498
            13  C1b C    17.5935  -13.6519
            14  C1b C    18.7875  -14.3412
            15  O1a O    19.9754  -13.6552
            16  Z   *    22.3565  -14.8329
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 1
            12   10  12 2
            13    8  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
BRACKET     1     9.1700  -18.5500    9.1700  -11.9000
            1    20.5800  -11.9000   20.5800  -18.5500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12  13  14  15
  REPEAT    1 
///
ENTRY       D05392                      Drug
NAME        Pegoxel 7 stearate (USAN)
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     PubChem: 47207068
///
ENTRY       D05393                      Drug
NAME        Pegsunercept (USAN)
FORMULA     C502H758N154O165S16
EXACT_MASS  12095.1188
MOL_WEIGHT  12103.3627
SEQUENCE    MDSVCPQGKY IHPQNNSICC TKCHKGTYLY NDCPGPGQDT DCRECESGSF TASENHLRHC
            LSCSKCRKEM GQVEISSCTV DRDTVCGCRK NQYRHYWSEN LFQCFN
            (Disulfide bridge: 5-19, 20-33, 23-42, 63-78, 66-86, 88-104)
  TYPE      Peptide
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Anti-inflammatory, TNF-alpha inhibitor
COMMENT     a PEGylated protein (a polyethylene-glycol-modified soluble tumor-necrosis-factor receptor type 1)
            Treatment of inflammatory and autoimmune conditions (e.g. rheumatoid arthritis, Crohn's disease) (binds and therapy inhibits the inflammatory activity of tumor necrosis factor)
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 330988-75-5
            PubChem: 47207069
///
ENTRY       D05394                      Drug
NAME        Pegvisomant (USAN/INN);
            Pegvisomant (genetical recombination) (JAN);
            Somavent (TN)
SEQUENCE    FPTIPLSRLF DNAMLRADRL NQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT SLCFSESIPT
            PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS LVYGASDSNV YDLLKDLEEK
            IQTLMGRLED GSPRTGQIFK QTYSKFDTNS HNDDALLKNY GLLYCFNADM SRVSTFLRTV
            QCRSVEGSCG F
  TYPE      Peptide
REMARK      Therapeutic category: 2499
            ATC code: H01AX01
            Product: D05394<JP/US>
EFFICACY    Growth hormone receptor antagonist
  DISEASE   Acromegaly [DS:H01483]
COMMENT     Treatment of acromegaly (competitive inhibition of peripheral growth hormone receptors to block IFG-I production)
TARGET      GHR [HSA:2690] [KO:K05080]
INTERACTION  
DBLINKS     CAS: 218620-50-9
            PubChem: 47207070
            NIKKAJI: J2.535.243B
///
ENTRY       D05395                      Drug
NAME        Pelanserin hydrochloride (USAN)
FORMULA     C21H24N4O2. HCl
EXACT_MASS  400.1666
MOL_WEIGHT  400.9018
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
EFFICACY    Antihypertensive, Vasodilator, Serotonin 5-HT2 receptor antagonist, alpha1-Adrenergic receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 42877-18-9
            PubChem: 47207071
            LigandBox: D05395
            NIKKAJI: J395.726H
ATOM        28
            1   C8x C    23.2400  -15.8200
            2   C8x C    23.2400  -17.2200
            3   C8x C    21.9800  -17.9200
            4   C8y C    20.7900  -17.2200
            5   C8y C    20.7900  -15.8200
            6   C8x C    21.9800  -15.1200
            7   C8y C    19.5300  -17.9200
            8   N4y N    18.3400  -17.2200
            9   C8y C    18.3400  -15.8200
            10  N4x N    19.5300  -15.1200
            11  O5x O    17.1500  -15.1200
            12  O5x O    19.5300  -19.3200
            13  C1b C    17.1500  -17.9200
            14  C1b C    15.9600  -17.2200
            15  C1b C    14.7700  -17.9200
            16  N1y N    13.5800  -17.2200
            17  C1x C    12.3900  -17.9200
            18  C1x C    11.1300  -17.2200
            19  N1y N    11.1300  -15.8200
            20  C1x C    12.3200  -15.1200
            21  C1x C    13.5800  -15.8200
            22  C8y C     9.9400  -15.1200
            23  C8x C     8.6800  -15.8200
            24  C8x C     7.4900  -15.1200
            25  C8x C     7.4900  -13.7200
            26  C8x C     8.6800  -13.0200
            27  C8x C     9.9400  -13.7200
            28  X   Cl   23.1700  -19.5300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
///
ENTRY       D05396                      Drug
NAME        Peldesine (USAN)
FORMULA     C12H11N5O
EXACT_MASS  241.0964
MOL_WEIGHT  241.2486
EFFICACY    Antineoplastic, Antipsoriatic
TARGET      PNP [HSA:4860] [KO:K03783]
DBLINKS     CAS: 133432-71-0
            PubChem: 47207072
            PDB-CCD: BC3
            LigandBox: D05396
            NIKKAJI: J531.895E
ATOM        18
            1   N4x N    12.3200  -16.7300
            2   C8y C    12.3200  -18.1300
            3   N5x N    13.5324  -18.8300
            4   C8y C    14.7449  -18.1300
            5   C8y C    14.7449  -16.7300
            6   C8y C    13.5324  -16.0300
            7   C8y C    16.0764  -18.5626
            8   C8x C    16.8993  -17.4300
            9   N4x N    16.0764  -16.2974
            10  O5x O    13.5324  -14.6302
            11  N1a N    11.1076  -18.8300
            12  C1b C    16.5075  -19.8894
            13  C8y C    17.8869  -20.1826
            14  C8x C    18.3162  -21.5028
            15  C8x C    19.6857  -21.7935
            16  C8x C    20.6222  -20.7529
            17  N5x N    20.1929  -19.4327
            18  C8x C    18.8235  -19.1419
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
///
ENTRY       D05397                      Drug
NAME        Peliglitazar (USAN)
FORMULA     C30H30N2O7
EXACT_MASS  530.2053
MOL_WEIGHT  530.5684
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Antidyslipidemia, Peroxisome proliferator-activated receptor (PPAR) agonist
COMMENT     Treatment of Type II diabetes mellitus, mixed dyslipidemia, atherosclerosis, and metabolic syndrome
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
            NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 331744-64-0
            PubChem: 47207073
            LigandBox: D05397
ATOM        39
            1   C8x C    28.4900  -15.1200
            2   C8y C    28.4900  -13.7200
            3   C8x C    27.3000  -13.0200
            4   C8x C    26.0400  -13.7200
            5   C8y C    26.0400  -15.1200
            6   C8x C    27.3000  -15.8200
            7   O2a O    29.6800  -13.0200
            8   C1a C    30.8700  -13.7200
            9   O7a O    24.8500  -15.8200
            10  C7a C    23.5900  -15.1200
            11  N1c N    22.4000  -15.8200
            12  O6a O    23.5900  -13.7200
            13  C1c C    21.2100  -15.1200
            14  C1b C    22.4000  -17.2200
            15  C8y C    20.0200  -15.8200
            16  C1a C    21.2100  -13.7200
            17  C6a C    23.6600  -17.9200
            18  O6a O    24.8500  -17.2200
            19  O6a O    23.6600  -19.3200
            20  C8x C    18.8300  -15.1200
            21  C8x C    17.6400  -15.8200
            22  C8y C    17.6400  -17.2200
            23  C8x C    18.8300  -17.9200
            24  C8x C    20.0200  -17.2200
            25  O2a O    16.3800  -17.9200
            26  C1b C    15.1900  -17.2200
            27  C1b C    14.0000  -17.9200
            28  C8y C    12.8100  -17.2200
            29  C8y C    12.8100  -15.8200
            30  O2x O    11.4800  -15.4000
            31  C8y C    10.6400  -16.5200
            32  N5x N    11.4800  -17.6400
            33  C1a C    13.9300  -14.9800
            34  C8y C     9.2400  -16.5200
            35  C8x C     8.5400  -15.3300
            36  C8x C     7.1400  -15.3300
            37  C8x C     6.4400  -16.5900
            38  C8x C     7.1400  -17.7800
            39  C8x C     8.5400  -17.7800
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   11  14 1
            15   13  15 1
            16   13  16 1 #Down
            17   14  17 1
            18   17  18 1
            19   17  19 2
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   15  24 1
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 1
            33   31  32 2
            34   28  32 1
            35   29  33 1
            36   31  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
///
ENTRY       D05398                      Drug
NAME        Peliomycin (USAN/INN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 1404-20-2
            PubChem: 47207074
///
ENTRY       D05399                      Drug
NAME        Pelitinib (USAN/INN)
FORMULA     C24H23ClFN5O2
EXACT_MASS  467.1524
MOL_WEIGHT  467.9231
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 257933-82-7
            PubChem: 47207075
            PDB-CCD: 93J
            LigandBox: D05399
ATOM        33
            1   C8y C    22.3300  -20.5800
            2   C8y C    22.3300  -19.1800
            3   C8x C    21.1400  -18.4800
            4   C8y C    19.8800  -19.1800
            5   C8y C    19.8800  -20.5800
            6   C8x C    21.1400  -21.2800
            7   N5x N    18.6900  -18.4800
            8   C8x C    17.5000  -19.1800
            9   C8y C    17.5000  -20.5800
            10  C8y C    18.6900  -21.2800
            11  O2a O    23.5900  -18.0600
            12  N1b N    23.5900  -21.7700
            13  C5a C    24.7800  -21.0700
            14  C2b C    25.9700  -21.7700
            15  C2b C    27.1600  -21.0700
            16  C1b C    28.3500  -21.7700
            17  N1c N    29.5400  -21.0700
            18  O5a O    24.7800  -19.6700
            19  C1a C    30.7300  -21.7700
            20  C1a C    29.5400  -19.6700
            21  N1b N    18.6900  -22.6800
            22  C8y C    19.8800  -23.3800
            23  C3b C    16.3100  -21.2800
            24  N3a N    15.0500  -21.9800
            25  C8x C    21.0700  -22.6800
            26  C8x C    22.3300  -23.3800
            27  C8y C    22.3300  -24.7800
            28  C8y C    21.1400  -25.4800
            29  C8x C    19.8800  -24.7800
            30  X   F    23.5200  -25.4800
            31  X   Cl   21.1400  -26.8800
            32  C1b C    24.7800  -18.7600
            33  C1a C    26.0400  -18.0600
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   13  18 2
            20   17  19 1
            21   17  20 1
            22   10  21 1
            23   21  22 1
            24    9  23 1
            25   23  24 3
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   27  30 1
            33   28  31 1
            34   11  32 1
            35   32  33 1
///
ENTRY       D05400                      Drug
NAME        Pelitrexol (USAN/INN)
FORMULA     C20H25N5O6S
EXACT_MASS  463.1526
MOL_WEIGHT  463.5074
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
EFFICACY    Antineoplastic, Glycinamide ribonucleotide formyltransferase (GARFT) inhibitor
TARGET      GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     CAS: 446022-33-9
            PubChem: 47207076
            LigandBox: D05400
ATOM        32
            1   N4x N    17.0800  -15.5400
            2   C8y C    17.0800  -14.0700
            3   N5x N    18.3400  -13.3700
            4   C8y C    19.5300  -14.0700
            5   C8y C    19.5300  -15.5400
            6   C8y C    18.3400  -16.2400
            7   N1x N    20.7900  -13.3700
            8   C1x C    21.9800  -14.0700
            9   C1y C    21.9800  -15.5400
            10  C1x C    20.7900  -16.2400
            11  O5x O    18.3400  -17.6400
            12  N1a N    15.8900  -13.3700
            13  C1b C    23.1700  -16.1700
            14  C1b C    24.3600  -15.5400
            15  C8y C    25.5500  -16.1700
            16  S2x S    26.6700  -15.4000
            17  C8y C    27.7900  -16.2400
            18  C8x C    27.3000  -17.5700
            19  C8y C    25.9700  -17.5000
            20  C1a C    24.6400  -18.5500
            21  C5a C    28.9800  -16.9400
            22  N1b N    30.1700  -16.2400
            23  O5a O    28.9800  -18.2700
            24  C1c C    31.4300  -16.9400
            25  C1b C    32.5500  -16.2400
            26  C1b C    33.8800  -16.9400
            27  C6a C    35.0000  -16.2400
            28  O6a O    36.3300  -16.9400
            29  C6a C    31.4300  -18.2700
            30  O6a O    32.5500  -18.9700
            31  O6a O    30.1700  -18.9700
            32  O6a O    35.0000  -14.8400
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 2
            13    2  12 1
            14    9  13 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   19  20 1
            23   17  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  29 1 #Up
            32   29  30 1
            33   29  31 2
            34   27  32 2
///
ENTRY       D05401                      Drug
NAME        Octocog alfa (INN);
            Octocog alfa (genetical recombination) (JAN);
            Factor VIII (rDNA);
            Kogenate FS (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombinant Factor VIII (BDDrFVIII) [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     CAS: 139076-62-3
            PubChem: 17398295
///
ENTRY       D05402                      Drug
NAME        Pelretin (USAN/INN)
FORMULA     C23H28O2
EXACT_MASS  336.2089
MOL_WEIGHT  336.4672
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
EFFICACY    Keratolytic
COMMENT     Antikeratinizing agent
DBLINKS     CAS: 91587-01-8
            PubChem: 47207077
            LigandBox: D05402
ATOM        25
            1   C8x C    24.0100  -16.5200
            2   C8y C    24.0100  -15.1200
            3   C8x C    22.8200  -14.4200
            4   C8x C    21.6300  -15.1200
            5   C8y C    21.6300  -16.5200
            6   C8x C    22.8200  -17.2200
            7   C6a C    25.2700  -14.4200
            8   O6a O    26.4600  -15.1200
            9   O6a O    25.2700  -13.0200
            10  C2b C    20.3700  -17.2200
            11  C2b C    19.1800  -16.5200
            12  C2b C    17.9900  -17.2200
            13  C2c C    16.8000  -16.5200
            14  C2b C    15.5400  -17.2200
            15  C2b C    14.3500  -16.5200
            16  C1a C    16.8000  -15.1200
            17  C2y C    13.1600  -17.2200
            18  C1z C    11.9700  -16.5200
            19  C1x C    10.7800  -17.2200
            20  C1x C    10.7800  -18.6200
            21  C1x C    11.9700  -19.3200
            22  C2y C    13.1600  -18.6200
            23  C1a C    14.4200  -19.3200
            24  C1a C    12.9500  -15.5400
            25  C1a C    10.9900  -15.5400
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   13  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 2
            24   22  23 1
            25   18  24 1
            26   18  25 1
///
ENTRY       D05403                      Drug
NAME        Pelrinone hydrochloride (USAN)
FORMULA     C12H11N5O. HCl
EXACT_MASS  277.073
MOL_WEIGHT  277.7096
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
EFFICACY    Cardiotonic
INTERACTION  
DBLINKS     CAS: 89232-84-8
            PubChem: 47207078
            LigandBox: D05403
ATOM        19
            1   C8y C    13.0900  -30.2400
            2   C8y C    13.0900  -31.6400
            3   N5x N    14.3024  -32.3400
            4   C8y C    15.5149  -31.6400
            5   N4x N    15.5149  -30.2400
            6   C8y C    14.3024  -29.5400
            7   O5x O    11.8776  -32.3400
            8   C3b C    11.8776  -29.5400
            9   N3a N    10.6651  -28.8400
            10  C1a C    16.7460  -32.3510
            11  N1b N    14.3024  -28.1402
            12  C1b C    15.4980  -27.4498
            13  C8y C    16.6852  -28.1352
            14  C8x C    16.6852  -29.5398
            15  N5x N    17.8977  -30.2397
            16  C8x C    19.1101  -29.5397
            17  C8x C    19.1100  -28.1351
            18  C8x C    17.8976  -27.4352
            19  X   Cl   20.4400  -32.3400
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     1   8 1
            9     8   9 3
            10    4  10 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
///
ENTRY       D05404                      Drug
NAME        Pemedolac (USAN/INN)
FORMULA     C22H23NO3
EXACT_MASS  349.1678
MOL_WEIGHT  349.4229
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Analgesic
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
INTERACTION  
DBLINKS     CAS: 114716-16-4
            PubChem: 47207079
            LigandBox: D05404
            NIKKAJI: J410.871J
ATOM        26
            1   O2x O    26.1646  -13.2816
            2   C1x C    26.1646  -14.6804
            3   C1y C    27.3536  -15.3798
            4   C8y C    28.6125  -14.6804
            5   C8y C    28.6125  -13.2816
            6   C1z C    27.3536  -12.5822
            7   C8y C    29.9414  -15.1000
            8   C8y C    30.7107  -13.9810
            9   N4x N    29.9414  -12.8619
            10  C8x C    32.1096  -13.9810
            11  C8x C    32.8090  -15.1700
            12  C8x C    32.1096  -16.3590
            13  C8x C    30.7107  -16.3590
            14  C1b C    27.3364  -16.7785
            15  C8y C    26.1295  -17.4557
            16  C8x C    24.9114  -16.7319
            17  C8x C    23.6214  -17.4160
            18  C8x C    23.6037  -18.8147
            19  C8x C    24.8918  -19.5385
            20  C8x C    26.1119  -18.8544
            21  C1b C    28.5649  -11.8827
            22  C1a C    28.5649  -10.4839
            23  C1b C    26.1422  -11.8827
            24  C6a C    24.9477  -12.5726
            25  O6a O    23.7613  -11.8876
            26  O6a O    24.9476  -13.9807
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    3  14 1 #Up
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    6  21 1 #Down
            25   21  22 1
            26    6  23 1 #Up
            27   23  24 1
            28   24  25 1
            29   24  26 2
///
ENTRY       D05405                      Drug
NAME        Pemerid nitrate (USAN)
FORMULA     C15H32N2O. 2HNO3
EXACT_MASS  382.2427
MOL_WEIGHT  382.4531
EFFICACY    Antitussive
DBLINKS     CAS: 34114-01-7
            PubChem: 47207080
            LigandBox: D05405
            NIKKAJI: J244.588C
ATOM        26
            1   C1z C    17.9287  -18.1369
            2   C1x C    17.9287  -19.5421
            3   C1y C    19.1456  -20.2447
            4   C1x C    20.3626  -19.5421
            5   C1z C    20.3626  -18.1369
            6   N1y N    19.1456  -17.4343
            7   C1a C    16.7118  -17.4343
            8   C1a C    21.5983  -17.4233
            9   C1a C    16.7118  -18.8395
            10  C1a C    21.5984  -18.8504
            11  O2a O    19.1456  -21.6497
            12  C1b C    20.3456  -22.3427
            13  C1b C    21.5372  -21.6547
            14  C1b C    22.7331  -22.3453
            15  N1c N    23.9268  -21.6560
            16  C1a C    25.1215  -22.3459
            17  C1a C    23.9270  -20.2449
            18  C1a C    19.1454  -16.0252
            19  N2b N    29.5680  -19.5112 #+
            20  O3a O    29.5608  -18.1184
            21  O1b O    28.3653  -20.2137
            22  O3a O    30.7778  -20.2017 #-
            23  N2b N    29.5680  -19.5112 #+
            24  O3a O    29.5608  -18.1184
            25  O1b O    28.3653  -20.2137
            26  O3a O    30.7778  -20.2017 #-
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     1   9 1
            10    5  10 1
            11    3  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18    6  18 1
            19   19  20 2
            20   19  21 1
            21   19  22 1
            22   23  24 2
            23   23  25 1
            24   23  26 1
BRACKET     1    26.8800  -20.8600   26.8800  -17.4300
            1    31.7100  -17.4300   31.7100  -20.8600
            1  2
  ORIGINAL  1   19  20  21  22
  REPEAT    1   23  24  25  26
///
ENTRY       D05406                      Drug
NAME        Penamecillin (USAN/INN)
FORMULA     C19H22N2O6S
EXACT_MASS  406.1199
MOL_WEIGHT  406.4528
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE06
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 983-85-7
            PubChem: 47207081
            ChEBI: 131733
            LigandBox: D05406
            NIKKAJI: J7.208G
ATOM        28
            1   C1y C    16.0768   -5.4185
            2   C5x C    16.0768   -6.8231
            3   N1y N    17.4814   -6.8231
            4   C1y C    17.4814   -5.4185
            5   C1y C    18.8157   -7.2444
            6   C1z C    19.6583   -6.1207
            7   S2x S    18.8157   -4.9971
            8   C1a C    20.6417   -7.1040
            9   C1a C    20.6417   -5.1375
            10  C7a C    19.3073   -8.5787
            11  O7a O    20.7118   -8.5787
            12  O6a O    18.4644   -9.7023
            13  N1b N    14.8829   -4.7162
            14  C5a C    13.6890   -5.4185
            15  O5x O    14.8829   -7.5253
            16  O5a O    13.6890   -6.8231
            17  C1b C    12.4698   -4.7211
            18  C8y C    11.2776   -5.4162
            19  C8x C    10.0642   -4.7157
            20  C8x C     8.8509   -5.4162
            21  C8x C     8.8509   -6.8172
            22  C8x C    10.0642   -7.5177
            23  C8x C    11.2776   -6.8172
            24  C1b C    21.4296   -9.8217
            25  O7a O    22.8228   -9.8214
            26  C7a C    23.5305   -8.5950
            27  C1a C    24.9231   -8.5949
            28  O6a O    22.8361   -7.3929
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
///
ENTRY       D05407                      Drug
NAME        Penciclovir (USAN/INN);
            Denavir (TN)
FORMULA     C10H15N5O3
EXACT_MASS  253.1175
MOL_WEIGHT  253.2578
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      Same as: C07417
            ATC code: D06BB06 J05AB13
            Chemical structure group: DG00408
            Product (DG00408): D05407<US>
EFFICACY    Antiviral, DNA polymerase inhibitor
  DISEASE   Herpes labialis [DS:H00365]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 39809-25-1
            PubChem: 47207082
            ChEBI: 7956
            PDB-CCD: PE2
            LigandBox: D05407
            NIKKAJI: J228.035C
ATOM        18
            1   C8y C    24.9139  -15.2988
            2   C8y C    24.9480  -13.8956
            3   N4y N    23.5764  -15.6994
            4   N4x N    26.1134  -16.0242
            5   N5x N    23.6252  -13.4366
            6   C8y C    26.1810  -13.2292
            7   C8x C    22.7793  -14.5511
            8   C8y C    27.3406  -15.3575
            9   N5x N    27.3745  -13.9543
            10  O5x O    26.1507  -11.8319
            11  N1a N    28.5341  -16.0828
            12  C1b C    23.5764  -17.0994
            13  C1b C    22.3825  -17.7885
            14  C1c C    21.1797  -17.0938
            15  C1b C    19.9959  -17.7770
            16  C1b C    21.1797  -15.6803
            17  O1a O    19.9900  -14.9932
            18  O1a O    18.8030  -17.0879
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    5   7 2
            12    8   9 2
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       D05408                      Drug
NAME        Penicillin G sodium (USP);
            Benzylpenicillin sodium;
            Penicillin G sodium (TN)
FORMULA     C16H17N2O4S. Na
EXACT_MASS  356.0807
MOL_WEIGHT  356.3719
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      ATC code: J01CE01 S01AA14
            Chemical structure group: DG00534
            Product (DG00534): D01053<JP/US> D02157<JP/US> D02461<US> D05408<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Bacterial endocarditis [DS:H00334]
            Anthrax [DS:H00328]
            Actinomycosis [DS:H01325]
            Botulism [DS:H00339]
            Gas gangrene [DS:H00336]
            Tetanus [DS:H00337]
            Diphtheria [DS:H00343]
            Listeria infections [DS:H00332]
            Pasteurella infections [DS:H00306]
            Haverhill fever [DS:H01314]
            Rat-bite fever [DS:H01314]
            Syphilis [DS:H00354]
TARGET      penicillin binding protein
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 69-57-8
            PubChem: 47207083
            LigandBox: D05408
            NIKKAJI: J4.869K
ATOM        24
            1   C1y C    28.0500  -18.4426
            2   C5x C    28.0500  -19.8474
            3   N1y N    29.4549  -19.8474
            4   C1y C    29.4549  -18.4426
            5   C1y C    30.7894  -20.2688
            6   C1z C    31.6322  -19.1449
            7   S2x S    30.7894  -18.0210
            8   C1a C    32.6157  -20.1283
            9   C1a C    32.6157  -18.1615
            10  C6a C    31.2811  -21.6033
            11  O6a O    32.6858  -21.6033 #-
            12  O6a O    30.4381  -22.7271
            13  N1b N    26.8559  -17.7401
            14  C5a C    25.6618  -18.4426
            15  O5x O    26.8559  -20.5497
            16  O5a O    25.6618  -19.8474
            17  C1b C    24.4423  -17.7450
            18  C8y C    23.2499  -18.4403
            19  C8x C    22.0363  -17.7396
            20  C8x C    20.8228  -18.4403
            21  C8x C    20.8228  -19.8415
            22  C8x C    22.0363  -20.5421
            23  C8x C    23.2499  -19.8415
            24  Z   Na   34.1600  -21.6300 #+
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D05409                      Drug
NAME        Rurioctocog alfa (genetical recombination) (JAN);
            Advate (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombinant Factor VIII (BDDrFVIII) [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     PubChem: 17398296
///
ENTRY       D05410                      Drug
NAME        Pamiteplase (INN);
            Pamiteplase (genetical recombination) (JAN);
            Solinase (TN)
FORMULA     C2172H3309N627O658S34
EXACT_MASS  49790.5247
MOL_WEIGHT  49822.53
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     tissue plasminogen activator (t-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 151912-42-4
            PubChem: 17398297
///
ENTRY       D05411                      Drug
NAME        Penicillin V (USP);
            Phenoxymethylpenicillin (INN);
            V-Cillin (TN)
FORMULA     C16H18N2O5S
EXACT_MASS  350.0936
MOL_WEIGHT  350.3895
SOURCE      Penicillium chrysogenum [TAX:5076]
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      Same as: C08126
            ATC code: J01CE02
            Chemical structure group: DG00535
            Product (DG00535): D00497<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 87-08-1
            PubChem: 47207084
            ChEBI: 27446
            PDB-CCD: PNV
            LigandBox: D05411
            NIKKAJI: J9.743H
ATOM        24
            1   C1y C    28.2907  -15.2716
            2   C5x C    28.2907  -16.6745
            3   N1y N    29.6937  -16.6745
            4   C1y C    29.6937  -15.2716
            5   C1y C    31.0263  -17.0953
            6   C1z C    31.8679  -15.9729
            7   S2x S    31.0263  -14.8506
            8   C1a C    32.8501  -16.9549
            9   C1a C    32.8501  -14.9909
            10  C6a C    31.5173  -18.4279
            11  O6a O    32.9200  -18.4279
            12  O6a O    30.6754  -19.5502
            13  N1b N    27.0983  -14.5701
            14  C5a C    25.9058  -15.2716
            15  O5x O    27.0983  -17.3758
            16  O5a O    25.9058  -16.6745
            17  C1b C    24.6881  -14.5750
            18  O2a O    23.4973  -15.2693
            19  C8y C    22.2855  -14.5696
            20  C8x C    22.2852  -13.1421
            21  C8x C    21.0743  -12.4433
            22  C8x C    19.8638  -13.1425
            23  C8x C    19.8640  -14.5701
            24  C8x C    21.0748  -15.2688
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
///
ENTRY       D05412                      Drug
NAME        Monteplase (INN);
            Monteplase (genetical recombination) (JAN);
            Cleactor (TN)
FORMULA     C2569H3896N746O783S39
EXACT_MASS  58971.7084
MOL_WEIGHT  59009.4859
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
REMARK      Therapeutic category: 3959
            Product: D05412<JP>
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     Tissue plasminogen activator (t-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 156616-23-8
            PubChem: 17398298
///
ENTRY       D05413                      Drug
NAME        Penicillin V hydrabamine (USP)
FORMULA     C42H64N2. (C16H18N2O5S)2
EXACT_MASS  1296.6942
MOL_WEIGHT  1297.75
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE02
            Chemical structure group: DG00535
            Product (DG00535): D00497<US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 6591-72-6
            PubChem: 47207085
            LigandBox: D05413
ATOM        92
            1   C1y C    12.8847  -18.2416
            2   C5x C    12.8847  -19.6481
            3   N1y N    14.2913  -19.6481
            4   C1y C    14.2913  -18.2416
            5   C1y C    15.6274  -20.0700
            6   C1z C    16.4713  -18.9447
            7   S2x S    15.6274  -17.8195
            8   C1a C    17.4559  -19.9294
            9   C1a C    17.4559  -17.9602
            10  C6a C    16.1197  -21.4062
            11  O6a O    17.5261  -21.4062
            12  O6a O    15.2757  -22.5313
            13  N1b N    11.6891  -17.5382
            14  C5a C    10.4936  -18.2416
            15  O5x O    11.6891  -20.3513
            16  O5a O    10.4936  -19.6481
            17  C1b C     9.2727  -17.5431
            18  O2a O     8.0788  -18.2393
            19  C8y C     6.8638  -17.5377
            20  C8x C     6.8635  -16.1065
            21  C8x C     5.6494  -15.4060
            22  C8x C     4.4356  -16.1070
            23  C8x C     4.4360  -17.5383
            24  C8x C     5.6501  -18.2389
            25  C8x C    24.9900  -19.6000
            26  C8y C    24.9900  -21.0000
            27  C8x C    26.2024  -21.7000
            28  C8y C    27.4149  -21.0000
            29  C8y C    27.4149  -19.6000
            30  C8x C    26.2024  -18.9000
            31  C1c C    23.7776  -21.7000
            32  C1a C    22.5821  -21.0096
            33  C1a C    23.7775  -23.0998
            34  C1x C    28.6273  -21.7000
            35  C1x C    29.8397  -21.0000
            36  C1y C    29.8397  -19.6000
            37  C1z C    28.6273  -18.9000
            38  C1z C    31.0522  -18.9000
            39  C1x C    31.0522  -17.5000
            40  C1x C    29.8397  -16.8000
            41  C1x C    28.6273  -17.5000
            42  C1b C    32.2924  -19.6000
            43  N1b N    33.5049  -18.9000
            44  C1b C    34.7173  -19.6000
            45  C1b C    35.9297  -18.9000
            46  N1b N    37.1422  -19.6000
            47  C1b C    38.3546  -18.9000
            48  C1z C    39.5670  -19.6000
            49  C1x C    39.5670  -20.9999
            50  C1x C    40.7794  -21.6999
            51  C1x C    41.9919  -20.9999
            52  C1z C    41.9919  -19.6000
            53  C1y C    40.7794  -18.9000
            54  C8y C    43.2043  -18.9000
            55  C8y C    43.2043  -17.5000
            56  C1x C    41.9919  -16.8000
            57  C1x C    40.7795  -17.5000
            58  C8x C    44.4167  -19.6001
            59  C8x C    45.6292  -18.9001
            60  C8y C    45.6292  -17.5001
            61  C8x C    44.4168  -16.8001
            62  C1c C    46.8498  -16.7954
            63  C1a C    48.0493  -17.4881
            64  C1a C    46.8497  -15.4001
            65  C1a C    31.0522  -20.3000
            66  C1a C    27.4149  -18.2000
            67  C1a C    43.2043  -20.3000
            68  C1a C    39.5670  -18.2000
            69  C1y C    12.8847  -18.2416
            70  C5x C    12.8847  -19.6481
            71  N1y N    14.2913  -19.6481
            72  C1y C    14.2913  -18.2416
            73  S2x S    15.6274  -17.8195
            74  C1z C    16.4713  -18.9447
            75  C1y C    15.6274  -20.0700
            76  C6a C    16.1197  -21.4062
            77  O6a O    17.5261  -21.4062
            78  O6a O    15.2757  -22.5313
            79  C1a C    17.4559  -19.9294
            80  C1a C    17.4559  -17.9602
            81  O5x O    11.6891  -20.3513
            82  N1b N    11.6891  -17.5382
            83  C5a C    10.4936  -18.2416
            84  O5a O    10.4936  -19.6481
            85  C1b C     9.2727  -17.5431
            86  O2a O     8.0788  -18.2393
            87  C8y C     6.8638  -17.5377
            88  C8x C     6.8635  -16.1065
            89  C8x C     5.6494  -15.4060
            90  C8x C     4.4356  -16.1070
            91  C8x C     4.4360  -17.5383
            92  C8x C     5.6501  -18.2389
BOND        101
            1    25  26 2
            2    26  27 1
            3    27  28 2
            4    28  29 1
            5    29  30 2
            6    25  30 1
            7    26  31 1
            8    31  32 1
            9    31  33 1
            10   28  34 1
            11   34  35 1
            12   35  36 1
            13   36  37 1
            14   29  37 1
            15   36  38 1
            16   38  39 1
            17   39  40 1
            18   40  41 1
            19   37  41 1
            20   38  42 1
            21   42  43 1
            22   43  44 1
            23   44  45 1
            24   45  46 1
            25   46  47 1
            26   47  48 1
            27   48  49 1
            28   49  50 1
            29   50  51 1
            30   51  52 1
            31   52  53 1
            32   48  53 1
            33   52  54 1
            34   54  55 1
            35   55  56 1
            36   56  57 1
            37   53  57 1
            38   54  58 2
            39   58  59 1
            40   59  60 2
            41   60  61 1
            42   55  61 2
            43   60  62 1
            44   62  63 1
            45   62  64 1
            46   38  65 1 #Down
            47   37  66 1 #Down
            48   52  67 1 #Down
            49   48  68 1 #Down
            50    1   2 1
            51    2   3 1
            52    3   4 1
            53    1   4 1
            54    3   5 1
            55    5   6 1
            56    6   7 1
            57    4   7 1
            58    6   8 1
            59    6   9 1
            60    5  10 1 #Down
            61   10  11 1
            62   10  12 2
            63    1  13 1 #Up
            64   13  14 1
            65    2  15 2
            66   14  16 2
            67   14  17 1
            68   17  18 1
            69   18  19 1
            70   19  20 2
            71   20  21 1
            72   21  22 2
            73   22  23 1
            74   23  24 2
            75   19  24 1
            76   69  70 1
            77   70  71 1
            78   71  72 1
            79   69  72 1
            80   71  75 1
            81   75  74 1
            82   74  73 1
            83   72  73 1
            84   74  79 1
            85   74  80 1
            86   75  76 1 #Down
            87   76  77 1
            88   76  78 2
            89   69  82 1 #Up
            90   82  83 1
            91   70  81 2
            92   83  84 2
            93   83  85 1
            94   85  86 1
            95   86  87 1
            96   87  88 2
            97   88  89 1
            98   89  90 2
            99   90  91 1
            100  91  92 2
            101  87  92 1
BRACKET     1     3.9200  -22.8200    3.9200  -14.9100
            1    19.1100  -14.9100   19.1100  -22.8200
            1  2
  ORIGINAL  1    1   2   3   4   7   6   5  10  11  12   8   9  13  16  14  15
            1   17  18  19  20  21  22  23  24  25
  REPEAT    1   72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87
            1   88  89  90  91  92  93  94  95  96
///
ENTRY       D05414                      Drug
NAME        Pentabamate (USAN/INN)
FORMULA     C8H16N2O4
EXACT_MASS  204.111
MOL_WEIGHT  204.2236
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 5667-70-9
            PubChem: 47207086
            LigandBox: D05414
            NIKKAJI: J8.047K
ATOM        14
            1   N1a N    16.6600  -15.6100
            2   O7a O    19.0849  -15.6100
            3   C7a C    17.8724  -14.9100
            4   O6a O    17.8724  -13.5102
            5   C1c C    20.3160  -14.8990
            6   C1c C    21.5212  -15.5947
            7   C1a C    20.3157  -13.5101
            8   C1c C    22.7035  -14.9119
            9   C1a C    21.5216  -17.0096
            10  O7a O    23.8975  -15.6012
            11  C1a C    22.7035  -13.5102
            12  C7a C    25.0854  -14.9152
            13  N1a N    26.2765  -15.6029
            14  O6a O    25.0855  -13.5102
BOND        13
            1     2   3 1
            2     1   3 1
            3     3   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       D05416                      Drug
NAME        Pentamorphone (USAN/INN)
FORMULA     C22H28N2O3
EXACT_MASS  368.21
MOL_WEIGHT  368.4693
EFFICACY    Analgesic (narcotic)
DBLINKS     CAS: 68616-83-1
            PubChem: 47207088
            LigandBox: D05416
            NIKKAJI: J363.018H
ATOM        27
            1   C1z C    29.6847  -17.2458
            2   C8y C    29.6847  -15.9248
            3   C1z C    30.8666  -17.9409
            4   C1y C    28.5723  -17.8715
            5   C1x C    30.8666  -16.6201
            6   C8y C    28.5723  -15.2991
            7   C8y C    30.8666  -15.2991
            8   C1y C    31.9790  -17.2458
            9   C2x C    30.8666  -19.1924
            10  O2x O    27.2514  -16.5504
            11  C5x C    28.5723  -19.1924
            12  C1x C    33.0913  -16.6201
            13  C8y C    28.5723  -13.9782
            14  C1x C    31.9790  -15.9943
            15  C8x C    30.8666  -13.9782
            16  N1y N    33.0913  -17.9409
            17  C2x C    29.6847  -19.8876
            18  O5x O    27.4599  -19.8876
            19  C8x C    29.7542  -13.3525
            20  O1a O    27.4599  -13.3525
            21  N1b N    32.1180  -18.9146
            22  C1a C    34.4870  -17.9409
            23  C1b C    32.1359  -20.3374
            24  C1b C    33.3337  -21.0093
            25  C1b C    34.5438  -20.2903
            26  C1b C    35.7612  -20.9727
            27  C1a C    36.9484  -20.2669
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   21  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
///
ENTRY       D05417                      Drug
NAME        Pentamustine (USAN);
            Neptamustine (INN);
            Salisburystin (TN)
FORMULA     C8H16ClN3O2
EXACT_MASS  221.0931
MOL_WEIGHT  221.6845
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Nitrosourea
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 73105-03-0
            PubChem: 47207089
            LigandBox: D05417
            NIKKAJI: J11.242I
ATOM        14
            1   N1b N    17.4424  -16.1824
            2   C5a C    18.6557  -15.4818
            3   N1c N    19.8692  -16.1824
            4   C1b C    21.0826  -15.4818
            5   O5a O    18.6557  -14.0809
            6   N2b N    19.8692  -17.5833
            7   C1b C    16.2290  -15.4818
            8   C1d C    15.0326  -16.1728
            9   C1a C    13.8191  -16.8733
            10  C1a C    15.7440  -17.4055
            11  C1a C    14.3434  -14.9787
            12  C1b C    22.2980  -16.1836
            13  X   Cl   23.4955  -15.4920
            14  O3a O    18.6706  -18.2752
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 1
            11    4  12 1
            12   12  13 1
            13    6  14 2
///
ENTRY       D05418                      Drug
NAME        Pentapiperium methylsulfate (USAN);
            Pentapiperium metilsulfate (INN)
FORMULA     C19H30NO2. CH3SO4
EXACT_MASS  415.2029
MOL_WEIGHT  415.5441
EFFICACY    Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 7681-80-3
            PubChem: 47207090
            LigandBox: D05418
            NIKKAJI: J244.753C
ATOM        28
            1   C1c C    22.8900  -20.5100
            2   C1c C    24.0800  -21.1400
            3   C8y C    22.8900  -19.1100
            4   C7a C    21.7000  -21.2100
            5   C1b C    25.2700  -20.4400
            6   C1a C    24.1500  -22.5400
            7   C8x C    24.0100  -18.4100
            8   C8x C    21.6300  -18.4100
            9   O7a O    20.5100  -20.5100
            10  O6a O    21.7000  -22.6100
            11  C1a C    26.4600  -21.1400
            12  C8x C    24.0100  -17.0100
            13  C8x C    21.6300  -17.0800
            14  C1y C    19.3200  -21.2800
            15  C8x C    22.8200  -16.3800
            16  C1x C    18.1300  -20.5800
            17  C1x C    16.9400  -21.2800
            18  N2y N    16.8700  -22.6800 #+
            19  C1x C    18.1300  -23.3800
            20  C1x C    19.3200  -22.6100
            21  C1a C    15.4000  -23.3800
            22  C1a C    15.4700  -21.9800
            23  S4a S    30.9400  -21.2100
            24  O2a O    29.6100  -21.2100
            25  O1d O    30.9400  -22.6100
            26  O1d O    30.9400  -19.7400
            27  O1d O    32.2700  -21.2100 #-
            28  C1a C    28.9800  -20.0200
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   12  15 2
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   18  21 1
            23   18  22 1
            24   23  24 1
            25   23  25 2
            26   23  26 2
            27   23  27 1
            28   24  28 1
///
ENTRY       D05419                      Drug
NAME        Pentetate calcium trisodium (JAN/USAN);
            Calcium trisodium pentetate (INN);
            Pentetate calcium trisodium (TN)
FORMULA     C14H18N3O10. Ca. 3Na
EXACT_MASS  497.0311
MOL_WEIGHT  497.3541
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      Therapeutic category: 3929
            Product: D05419<JP/US>
EFFICACY    Antidote (plutonium, americium, curium), Chelating agent
COMMENT     Treatment of individuals with known or suspected internal contamination with plutonium, americium, or curium to increase the rates of elimination
INTERACTION  
DBLINKS     CAS: 12111-24-9
            PubChem: 47207091
            LigandBox: D05419
ATOM        31
            1   Z   Na   34.0936  -17.5973 #+
            2   Z   Na   22.9520  -21.7589 #+
            3   Z   Na   22.9010  -16.1461 #+
            4   C1b C    28.0000  -22.8900
            5   C1b C    29.4000  -22.8900
            6   N1c N    30.1000  -21.6776
            7   N1c N    27.3000  -21.6776
            8   N1c N    25.9000  -19.2527
            9   C1b C    25.2000  -20.4651
            10  C1b C    25.9000  -21.6776
            11  C1b C    31.5000  -21.6776
            12  C6a C    32.2000  -20.4651
            13  O6a O    31.5000  -19.2527 #-
            14  O6a O    29.4700  -17.2676 #-
            15  C6a C    30.8700  -16.9876
            16  C1b C    30.8799  -20.2677
            17  O6a O    31.4269  -15.5171
            18  O6a O    33.5998  -20.4651
            19  O6a O    27.8799  -17.2728 #-
            20  C6a C    26.5276  -16.9105
            21  C1b C    25.5377  -17.9004
            22  O6a O    26.1727  -15.5864
            23  C1b C    24.5000  -19.2527
            24  C6a C    23.7988  -18.0382
            25  O6a O    22.4002  -18.0383
            26  O6a O    24.4898  -16.8417 #-
            27  C1b C    26.6000  -22.8900
            28  C6a C    25.2000  -22.8900
            29  O6a O    24.5000  -24.1024
            30  O6a O    24.5000  -21.6776 #-
            31  Z   Ca   28.3500  -19.8100 #2+
BOND        26
            1     4   5 1
            2     5   6 1
            3     4   7 1
            4     8   9 1
            5     9  10 1
            6     7  10 1
            7     6  11 1
            8    11  12 1
            9    12  13 1
            10   14  15 1
            11    6  16 1
            12   16  15 1
            13   15  17 2
            14   12  18 2
            15   19  20 1
            16   20  21 1
            17    8  21 1
            18   20  22 2
            19    8  23 1
            20   23  24 1
            21   24  25 2
            22   24  26 1
            23    7  27 1
            24   27  28 1
            25   28  29 2
            26   28  30 1
///
ENTRY       D05420                      Drug
NAME        Pentetate calcium trisodium Yb 169 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207092
///
ENTRY       D05421                      Drug
NAME        Pentetate indium disodium In 111 (USAN);
            Indium DTPA In 111 (TN)
FORMULA     C14H18N3O10. In. 2Na
EXACT_MASS  544.9839
MOL_WEIGHT  549.1044
REMARK      ATC code: V09AX01
            Chemical structure group: DG01189
            Product (DG01189): D04527<JP> D05421<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 60662-14-8
            PubChem: 47207093
            LigandBox: D05421
ATOM        30
            1   Z   In   28.2060  -19.7453 #3+
            2   Z   Na   21.3420  -22.5989 #+
            3   Z   Na   21.3610  -21.2561 #+
            4   C1b C    28.0000  -22.9600
            5   C1b C    29.4000  -22.9600
            6   N1c N    30.1000  -21.7476
            7   N1c N    27.3000  -21.7476
            8   N1c N    25.9000  -19.3227
            9   C1b C    25.2000  -20.5351
            10  C1b C    25.9000  -21.7476
            11  C1b C    31.5000  -21.7476
            12  C6a C    32.2000  -20.5351
            13  O6a O    31.5000  -19.3227 #-
            14  O6a O    29.4700  -17.3376 #-
            15  C6a C    30.8700  -17.0576
            16  C1b C    30.8799  -20.3377
            17  O6a O    31.4269  -15.5871
            18  O6a O    33.5998  -20.5351
            19  O6a O    27.8799  -17.3428 #-
            20  C6a C    26.5276  -16.9805
            21  C1b C    25.5377  -17.9704
            22  O6a O    26.1727  -15.6564
            23  C1b C    24.5000  -19.3227
            24  C6a C    23.7988  -18.1082
            25  O6a O    22.4002  -18.1083
            26  O6a O    24.4898  -16.9117 #-
            27  C1b C    26.6000  -22.9600
            28  C6a C    25.2000  -22.9600
            29  O6a O    24.5000  -24.1724
            30  O6a O    24.5000  -21.7476 #-
BOND        26
            1     4   5 1
            2     5   6 1
            3     4   7 1
            4     8   9 1
            5     9  10 1
            6     7  10 1
            7     6  11 1
            8    11  12 1
            9    12  13 1
            10   14  15 1
            11    6  16 1
            12   16  15 1
            13   15  17 2
            14   12  18 2
            15   19  20 1
            16   20  21 1
            17    8  21 1
            18   20  22 2
            19    8  23 1
            20   23  24 1
            21   24  25 2
            22   24  26 1
            23    7  27 1
            24   27  28 1
            25   28  29 2
            26   28  30 1
///
ENTRY       D05422                      Drug
NAME        Pentetic acid (USP/INN)
FORMULA     C14H23N3O10
EXACT_MASS  393.1383
MOL_WEIGHT  393.3465
EFFICACY    Diagnostic aid
DBLINKS     CAS: 67-43-6
            PubChem: 47207094
            LigandBox: D05422
            NIKKAJI: J2.813D
ATOM        27
            1   O6a O     8.5414  -19.5685
            2   C6a C     9.7524  -18.8674
            3   C1b C    10.9633  -19.5614
            4   N1c N    12.1743  -18.8603
            5   C1b C    13.3853  -19.5542
            6   C1b C    14.5962  -18.8531
            7   N1c N    15.8072  -19.5472
            8   C1b C    17.0181  -18.8462
            9   C1b C    18.2291  -19.5401
            10  N1c N    19.4401  -18.8390
            11  C1b C    20.6510  -19.5330
            12  C6a C    21.8620  -18.8319
            13  O6a O    23.0729  -19.5260
            14  O6a O     9.7493  -17.4652
            15  O6a O    21.8589  -17.4297
            16  C1b C    15.8102  -20.9494
            17  C6a C    14.5974  -21.6530
            18  O6a O    14.6006  -23.0552
            19  O6a O    13.3817  -20.9547
            20  C1b C    12.1712  -17.4581
            21  C6a C    13.3841  -16.7543
            22  O6a O    13.3808  -15.3521
            23  O6a O    14.5998  -17.4528
            24  C1b C    19.4370  -17.4369
            25  C6a C    18.2211  -16.7385
            26  O6a O    18.2181  -15.3363
            27  O6a O    17.0085  -17.4421
BOND        26
            1    10  24 1
            2    10  11 1
            3    24  25 1
            4    25  26 1
            5    11  12 1
            6    25  27 2
            7     4   5 1
            8    12  13 1
            9     2  14 2
            10    5   6 1
            11   12  15 2
            12    1   2 1
            13    7  16 1
            14    6   7 1
            15   16  17 1
            16   17  18 1
            17    7   8 1
            18   17  19 2
            19    2   3 1
            20    4  20 1
            21    8   9 1
            22   20  21 1
            23   21  22 1
            24    9  10 1
            25   21  23 2
            26    3   4 1
///
ENTRY       D05423                      Drug
NAME        Pentigetide (USAN/INN);
            Pentyde (TN)
FORMULA     C22H36N8O11
EXACT_MASS  588.2504
MOL_WEIGHT  588.5682
EFFICACY    Antiallergic
DBLINKS     CAS: 62087-72-3
            PubChem: 47207095
            LigandBox: D05423
            NIKKAJI: J1.183.739E
ATOM        41
            1   O6a O    14.9997  -18.2000
            2   C6a C    16.2122  -17.5000
            3   C1b C    17.4246  -18.2000
            4   C1c C    18.6370  -17.5000
            5   C5a C    19.8495  -18.2000
            6   N1b N    21.0619  -17.5000
            7   C1c C    22.2744  -18.2000
            8   C5a C    23.4868  -17.5000
            9   N1b N    24.6992  -18.2000
            10  C1c C    25.9117  -17.5000
            11  C5a C    27.1241  -18.2000
            12  N1y N    27.1241  -19.6000
            13  C1x C    25.9695  -20.4394
            14  C1x C    26.4110  -21.7968
            15  C1x C    27.8384  -21.7964
            16  C1y C    28.2792  -20.4387
            17  C5a C    29.4924  -19.7400
            18  N1b N    30.7049  -20.4400
            19  C1c C    31.9173  -19.7400
            20  C1b C    33.1297  -20.4400
            21  C1b C    34.3422  -19.7400
            22  C1b C    35.5546  -20.4400
            23  N1b N    36.7670  -19.7400
            24  C2c C    37.9795  -20.4400
            25  N1a N    39.1919  -19.7400
            26  O5a O    28.3107  -17.5145
            27  C1b C    25.9117  -16.1000
            28  C6a C    27.1154  -15.4051
            29  O6a O    27.1154  -14.0051
            30  O6a O    28.3065  -16.0929
            31  O5a O    23.4868  -16.1004
            32  C1b C    22.2744  -19.5999
            33  O1a O    21.0512  -20.3062
            34  O5a O    19.8495  -19.5997
            35  N1a N    18.6370  -16.1001
            36  O6a O    16.2122  -16.1003
            37  O5a O    29.4932  -18.3402
            38  C6a C    31.9173  -18.3400
            39  O6a O    33.1318  -17.6388
            40  O6a O    30.7069  -17.6412
            41  N2a N    37.9795  -21.8397
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   12  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   11  26 2
            27   10  27 1 #Up
            28   27  28 1
            29   28  29 1
            30   28  30 2
            31    8  31 2
            32    7  32 1 #Down
            33   32  33 1
            34    5  34 2
            35    4  35 1 #Down
            36    2  36 2
            37   17  37 2
            38   19  38 1 #Down
            39   38  39 1
            40   38  40 2
            41   24  41 2
///
ENTRY       D05424                      Drug
NAME        Human serum albumin (genetical recombination) (JAN);
            Human serum albumin;
            Albumin (TN)
REMARK      Therapeutic category: 6343
            ATC code: B05AA01
            Chemical structure group: DG00179
            Product (DG00179): D02792<US> D05424<JP>
EFFICACY    Replenisher (albumin)
COMMENT     See Albumin [HSA:213]
DBLINKS     PubChem: 17398299
///
ENTRY       D05425                      Drug
NAME        Pentisomicin (USAN/INN)
FORMULA     C19H37N5O7
EXACT_MASS  447.2693
MOL_WEIGHT  447.5264
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
EFFICACY    Antibiotic
INTERACTION  
DBLINKS     CAS: 55870-64-9
            PubChem: 47207096
            LigandBox: D05425
            NIKKAJI: J11.051E
ATOM        31
            1   C1y C    10.0514  -11.8050
            2   C1y C    11.3094  -12.5039
            3   C1y C    10.0514  -10.4072
            4   O2a O     8.8632  -12.5039
            5   C1x C    12.4976  -11.8050
            6   N1a N    11.2395  -13.9017
            7   C1y C    11.3094   -9.7083
            8   C1y C     7.6751  -13.2028
            9   C1y C    12.4976  -10.4072
            10  O2a O    11.3094   -8.3104
            11  C1y C     7.6751  -14.6006
            12  O2x O     6.4171  -12.5039
            13  N1a N    13.8255  -10.0577
            14  C1y C    12.5674   -7.6115
            15  C1y C     6.4171  -15.2995
            16  O1a O     8.8632  -15.2995
            17  C1x C     5.2289  -13.2028
            18  O2x O    13.7556   -8.3104
            19  C1y C    12.5674   -6.2137
            20  C1z C     5.2289  -14.6006
            21  N1b N     6.4869  -16.6973
            22  C2y C    14.9437   -7.6115
            23  C1x C    13.7556   -5.5148
            24  N1a N    11.3094   -5.5148
            25  C1a C     5.4386  -17.6758
            26  C2x C    14.9437   -6.2137
            27  C1b C    16.2018   -8.3104
            28  N1a N    16.2018   -9.7083
            29  O1a O     8.8759   -9.7157
            30  C1a C     4.0173  -15.2937
            31  O1a O     4.0165  -13.9006
BOND        33
            1    17  20 1
            2    23  26 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     8   4 1 #Down
            10    5   9 1
            11    7  10 1 #Down
            12    8  11 1
            13    8  12 1
            14    9  13 1 #Up
            15   14  10 1 #Down
            16   11  15 1
            17   11  16 1 #Down
            18   12  17 1
            19   14  18 1
            20   14  19 1
            21   15  20 1
            22   15  21 1 #Up
            23   18  22 1
            24   19  23 1
            25   19  24 1 #Down
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   27  28 1
            30    7   9 1
            31    3  29 1 #Down
            32   20  30 1 #Down
            33   20  31 1 #Up
///
ENTRY       D05426                      Drug
NAME        Pentizidone sodium (USAN);
            Pentizidone sodium hydrate
FORMULA     (C8H11N2O3. Na)2. H2O
EXACT_MASS  430.144
MOL_WEIGHT  430.3639
EFFICACY    Antibacterial
DBLINKS     CAS: 59831-62-8
            PubChem: 47207097
            LigandBox: D05426
ATOM        29
            1   O2x O    28.2755  -19.8064
            2   C1x C    29.6752  -19.8064
            3   C1y C    30.1077  -18.4752
            4   C5x C    28.9754  -17.6525
            5   N1x N    27.8430  -18.4752 #-
            6   O5x O    28.9754  -16.2371
            7   N1b N    31.3073  -17.7768
            8   C2c C    32.5196  -18.4767
            9   C2b C    33.7317  -17.7768
            10  C5a C    34.9439  -18.4767
            11  C1a C    36.1561  -17.7768
            12  C1a C    32.5196  -19.8762
            13  O5a O    34.9439  -19.8763
            14  Z   Na   25.1961  -18.4767 #+
            15  O0  O    41.3629  -18.1268
            16  O2x O    28.2755  -19.8064
            17  C1x C    29.6752  -19.8064
            18  C1y C    30.1077  -18.4752
            19  C5x C    28.9754  -17.6525
            20  N1x N    27.8430  -18.4752 #-
            21  O5x O    28.9754  -16.2371
            22  N1b N    31.3073  -17.7768
            23  C2c C    32.5196  -18.4767
            24  C2b C    33.7317  -17.7768
            25  C5a C    34.9439  -18.4767
            26  C1a C    36.1561  -17.7768
            27  O5a O    34.9439  -19.8763
            28  C1a C    32.5196  -19.8762
            29  Z   Na   25.1961  -18.4767 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     3   7 1 #Down
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    8  12 1
            13   10  13 2
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   16  20 1
            19   19  21 2
            20   18  22 1 #Down
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 1
            25   23  28 1
            26   25  27 2
BRACKET     1    24.2900  -20.8600   24.2900  -14.5600
            1    38.0100  -14.5600   38.0100  -20.8600
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  12  14
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D05427                      Drug
NAME        Pentomone (USAN/INN)
FORMULA     C24H26O5
EXACT_MASS  394.178
MOL_WEIGHT  394.4602
EFFICACY    Prostatic hyperplasia treatment
COMMENT     Prostate growth inhibitor
DBLINKS     CAS: 67102-87-8
            PubChem: 47207098
            LigandBox: D05427
ATOM        29
            1   C8x C     5.1100  -14.0000
            2   C8x C     5.1100  -15.4000
            3   C8x C     6.3224  -16.1000
            4   C8y C     7.5349  -15.4000
            5   C8y C     7.5349  -14.0000
            6   C8y C     6.3224  -13.3000
            7   C1x C     8.7473  -16.1000
            8   C1y C     9.9597  -15.4000
            9   C1y C     9.9597  -14.0000
            10  O2x O     8.7473  -13.3000
            11  C5x C    11.1722  -16.1000
            12  C1y C    12.3846  -15.4000
            13  C1y C    12.3846  -14.0000
            14  C1z C    11.1722  -13.3000
            15  C1x C    13.5970  -16.1000
            16  C8y C    14.8095  -15.4000
            17  C8y C    14.8095  -14.0000
            18  O2x O    13.5970  -13.3000
            19  C8x C    16.0219  -16.1000
            20  C8x C    17.2344  -15.4000
            21  C8x C    17.2344  -14.0000
            22  C8y C    16.0219  -13.3000
            23  O2a O     6.3224  -11.9002
            24  C1a C     5.0932  -11.1903
            25  O5x O    11.1722  -17.4997
            26  O2a O    16.0219  -11.9000
            27  C1a C    17.2404  -11.1965
            28  C1a C    12.1621  -12.1001
            29  C1a C    10.1822  -12.1001
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   16  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   17  22 2
            27    6  23 1
            28   23  24 1
            29   11  25 2
            30   22  26 1
            31   26  27 1
            32   14  28 1
            33   14  29 1
///
ENTRY       D05428                      Drug
NAME        Pentosan polysulfate sodium (USAN/INN);
            Elmiron (TN)
FORMULA     (C5H6O10S2. 2Na)n
REMARK      ATC code: C05BA04 G04BX15
            Product: D05428<US>
EFFICACY    Anti-inflammatory
  DISEASE   Interstitial cystitis [DS:H01551]
COMMENT     n = 6 to 12
            Treatment of interstitial cystitis
DBLINKS     CAS: 140207-93-8
            PubChem: 47207099
ATOM        21
            1   C1x C    23.6600  -17.5700
            2   C1y C    23.6600  -18.9700
            3   C1y C    24.8724  -19.6700
            4   C1y C    26.0849  -18.9700
            5   C1x C    26.0849  -17.5700
            6   O2x O    24.8724  -16.8700
            7   Z   *    32.0760  -13.4990
            8   O1a O    22.4476  -19.6700
            9   Z   *    17.1276  -19.6700
            10  O2a O    24.8724  -21.0698
            11  O2a O    27.3160  -19.6810
            12  S4a S    28.7160  -19.6810
            13  O1d O    30.1160  -19.6810
            14  O1d O    28.7160  -21.0810 #-
            15  O1d O    28.7160  -18.2810
            16  S4a S    24.8724  -22.4698
            17  O1d O    23.4724  -22.4698 #-
            18  O1d O    26.2724  -22.4698
            19  O1d O    24.8724  -23.8698
            20  Z   Na   28.5600  -22.6800 #+
            21  Z   Na   20.8600  -22.4700 #+
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     2   8 1 #Down
            9     8   9 1
            10    3  10 1 #Up
            11    4  11 1 #Down
            12   11  12 1
            13   12  13 2
            14   12  14 1
            15   12  15 2
            16   10  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 2
BRACKET     1    20.1600  -24.7800   20.1600  -12.7400
            1    31.0800  -12.7400   31.0800  -24.7800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8  10  11  12  13  14  15  16  17  18
            1   19  20  21
  REPEAT    1 
///
ENTRY       D05429                      Drug
NAME        Aminophylline hydrate (JP18)
FORMULA     (C7H8N4O2)2. C2H8N2. xH2O
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Therapeutic category: 2115
            ATC code: R03DA05
            Chemical structure group: DG01062
            Product (DG01062): D05429<JP> D11630<US>
EFFICACY    Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
  DISEASE   Asthma [DS:H00079]
            Emphysema [DS:H01714]
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     PubChem: 47207100
            LigandBox: D05429
ATOM        31
            1   C8y C    17.5000  -15.6800
            2   C8y C    17.5000  -17.0800
            3   C8y C    18.6900  -14.9800
            4   N4x N    16.1000  -15.2600
            5   N4y N    18.6900  -17.7800
            6   N5x N    16.1700  -17.5000
            7   N4y N    19.8800  -15.6800
            8   O5x O    18.6900  -13.5800
            9   C8x C    15.3300  -16.3800
            10  C8y C    19.8800  -17.0800
            11  C1a C    18.6900  -19.1800
            12  C1a C    21.1400  -14.9800
            13  O5x O    21.1400  -17.7800
            14  C1b C    27.7200  -15.9600
            15  C1b C    28.9100  -16.6600
            16  N1a N    26.5300  -16.6600
            17  N1a N    30.1700  -15.9600
            18  O0  O    35.2100  -16.0300
            19  C8y C    17.5000  -15.6800
            20  C8y C    17.5000  -17.0800
            21  N4y N    18.6900  -17.7800
            22  C8y C    19.8800  -17.0800
            23  O5x O    21.1400  -17.7800
            24  N4y N    19.8800  -15.6800
            25  C8y C    18.6900  -14.9800
            26  O5x O    18.6900  -13.5800
            27  C1a C    21.1400  -14.9800
            28  C1a C    18.6900  -19.1800
            29  N5x N    16.1700  -17.5000
            30  C8x C    15.3300  -16.3800
            31  N4x N    16.1000  -15.2600
BOND        31
            1    14  15 1
            2    14  16 1
            3    15  17 1
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    5  10 1
            13    5  11 1
            14    7  12 1
            15   10  13 2
            16    6   9 2
            17    7  10 1
            18   19  20 2
            19   19  25 1
            20   19  31 1
            21   20  21 1
            22   20  29 1
            23   25  24 1
            24   25  26 2
            25   31  30 1
            26   21  22 1
            27   21  28 1
            28   24  27 1
            29   22  23 2
            30   29  30 2
            31   24  22 1
BRACKET     1    14.4900  -19.8100   14.4900  -12.5300
            1    22.4700  -12.5300   22.4700  -19.8100
            1  2
  ORIGINAL  1    1   2   5  10  13   7   3   8  12  11   6   9   4
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31
            2    33.1800  -16.8700   33.1800  -14.9800
            2    36.1900  -14.9800   36.1900  -16.8700
            2  x
  ORIGINAL  2   18
  REPEAT    2 
///
ENTRY       D05430                      Drug
NAME        Pentrinitrol (USAN);
            Petrin (TN)
FORMULA     C5H9N3O10
EXACT_MASS  271.0288
MOL_WEIGHT  271.1391
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
EFFICACY    Vasodilator (coronary)
COMMENT     Organic nitrate
INTERACTION  
DBLINKS     CAS: 1607-17-6
            PubChem: 47207101
            LigandBox: D05430
            NIKKAJI: J7.529I
ATOM        18
            1   C1d C    24.5777  -19.2568
            2   C1b C    23.1901  -19.2568
            3   C1b C    25.9652  -19.2568
            4   C1b C    24.5706  -17.8693
            5   C1b C    24.5706  -20.6444
            6   O2a O    25.7687  -17.1695
            7   O2a O    26.6589  -20.4585
            8   O1a O    23.3656  -21.3321
            9   O2a O    22.4964  -18.0552
            10  N2b N    25.7617  -15.7820 #+
            11  N2b N    28.0464  -20.4585 #+
            12  N2b N    21.1089  -18.0552 #+
            13  O3a O    27.1679  -14.9434 #-
            14  O3a O    24.5566  -15.0943
            15  O3a O    20.4151  -16.8537 #-
            16  O3a O    20.4151  -19.2568
            17  O3a O    28.7402  -21.6600 #-
            18  O3a O    28.7402  -19.2568
BOND        17
            1     7  11 1
            2     4   6 1
            3     1   2 1
            4     9  12 1
            5     3   7 1
            6    10  13 1
            7     1   4 1
            8    10  14 2
            9     5   8 1
            10   12  15 1
            11   12  16 2
            12    2   9 1
            13   11  17 1
            14    1   5 1
            15   11  18 2
            16    6  10 1
            17    1   3 1
///
ENTRY       D05431            Crude     Drug
NAME        Mentha herb (JP18);
            Peppermint (NF);
            Peppermint (TN)
COMPONENT   l-Menthol [CPD:C00400], (-)-Menthyl acetate [CPD:C09870], l-Menthone [CPD:C00843], 1,8-cineole [CPD:C09844], beta-caryophyllene [CPD:C09629], Isomenthone [CPD:C11952], Germacrene-D [CPD:C16142], Piperitone [CPD:C09885], Pulegone [CPD:C09893], alpha-Pinene [CPD:C09880], d-Limonene [CPD:C06078], (+)-Neomenthol [CPD:C00553], Comphene [CPD:C06076], Piperitenone [CPD:C01951], Menthenone
SOURCE      Mentha arvensis [TAX:292239], Mentha haplocalyx [TAX:447096], Mentha x piperita [TAX:34256]
REMARK      Therapeutic category: 5100
            Product: D05431<JP>
EFFICACY    Antiseptic, Choleretic, Pharmaceutic aid (perfume)
COMMENT     Lamiaceae (mint family) Mentha arvensis aerial part
            Major component: l-Menthol [CPD:C00400]
DBLINKS     PubChem: 17398300
///
ENTRY       D05432            Crude     Drug
NAME        Peppermint oil (NF)
SOURCE      Mentha arvensis [TAX:292239], Mentha haplocalyx [TAX:447096], Mentha x piperita [TAX:34256]
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 8006-90-4
            PubChem: 47207102
///
ENTRY       D05433            Crude     Drug
NAME        Peppermint spirit (USP)
EFFICACY    Pharmaceutic aid (perfume)
DBLINKS     PubChem: 47207103
///
ENTRY       D05434            Crude     Drug
NAME        Peppermint water (NF)
EFFICACY    Pharmaceutic aid (vehicle, flavor)
DBLINKS     CAS: 8030-01-1
            PubChem: 47207104
///
ENTRY       D05436                      Drug
NAME        Perflenapent (USAN/INN);
            Dodecafluoropentane;
            Perfluoropentane
FORMULA     C5F12
EXACT_MASS  287.9808
MOL_WEIGHT  288.0343
REMARK      ATC code: V08DA03
EFFICACY    Diagnostic aid
COMMENT     Component of EchoGen (TN)
DBLINKS     CAS: 678-26-2
            PubChem: 47207106
            ChEBI: 39428
            LigandBox: D05436
            NIKKAJI: J95.348B
ATOM        17
            1   X   F     9.3100  -16.1000
            2   C1d C    10.7100  -16.1000
            3   C1d C    12.1100  -16.1000
            4   C1d C    13.5100  -16.1000
            5   X   F    10.7100  -14.7000
            6   X   F    10.7100  -17.5000
            7   X   F    12.1100  -17.5000
            8   X   F    12.1100  -14.7000
            9   C1d C    14.9100  -16.1000
            10  X   F    13.5100  -14.7000
            11  X   F    13.5100  -17.5000
            12  C1d C    16.3100  -16.1000
            13  X   F    14.9100  -14.7000
            14  X   F    14.9100  -17.5000
            15  X   F    17.7100  -16.1000
            16  X   F    16.3100  -14.7000
            17  X   F    16.3100  -17.5000
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
///
ENTRY       D05437                      Drug
NAME        Perflexane (USAN/INN)
FORMULA     C6F14
EXACT_MASS  337.9776
MOL_WEIGHT  338.0418
EFFICACY    Diagnostic aid
COMMENT     Component of Imagent (TN)
DBLINKS     CAS: 355-42-0
            PubChem: 47207107
            LigandBox: D05437
            NIKKAJI: J43.344F
ATOM        20
            1   X   F    20.3700  -19.1800
            2   C1d C    21.7700  -19.1800
            3   C1d C    23.1700  -19.1800
            4   C1d C    24.5700  -19.1800
            5   X   F    21.7700  -17.7800
            6   X   F    21.7700  -20.5800
            7   X   F    23.1700  -20.5800
            8   X   F    23.1700  -17.7800
            9   C1d C    25.9700  -19.1800
            10  X   F    24.5700  -17.7800
            11  X   F    24.5700  -20.5800
            12  C1d C    27.3700  -19.1800
            13  X   F    25.9700  -17.7800
            14  X   F    25.9700  -20.5800
            15  C1d C    28.7700  -19.1800
            16  X   F    27.3700  -17.7800
            17  X   F    27.3700  -20.5800
            18  X   F    30.1700  -19.1800
            19  X   F    28.7700  -17.7800
            20  X   F    28.7700  -20.5800
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 1
            18   15  19 1
            19   15  20 1
///
ENTRY       D05438                      Drug
NAME        Perflisopent (USAN/INN)
FORMULA     C5F12
EXACT_MASS  287.9808
MOL_WEIGHT  288.0343
EFFICACY    Diagnostic aid
COMMENT     Component of EchoGen (TN)
DBLINKS     CAS: 594-91-2
            PubChem: 47207108
            LigandBox: D05438
            NIKKAJI: J108.153E
ATOM        17
            1   X   F    20.3700  -19.1800
            2   C1d C    21.7700  -19.1800
            3   C1d C    23.1700  -19.1800
            4   C1d C    24.5700  -19.1800
            5   X   F    21.7700  -17.7800
            6   X   F    21.7700  -20.5800
            7   C1d C    23.1700  -21.7000
            8   X   F    23.1700  -17.7800
            9   C1d C    25.9700  -19.1800
            10  X   F    24.5700  -17.7800
            11  X   F    24.5700  -20.5800
            12  X   F    27.3700  -19.1800
            13  X   F    25.9700  -17.7800
            14  X   F    25.9700  -20.5800
            15  X   F    23.1700  -23.1000
            16  X   F    24.5700  -21.7000
            17  X   F    21.7700  -21.7000
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
///
ENTRY       D05439                      Drug
NAME        Perflubron (USP/INN);
            Imagent (TN)
FORMULA     C8BrF17
EXACT_MASS  497.8912
MOL_WEIGHT  498.9625
REMARK      ATC code: V08CX01
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     Blood substitute
DBLINKS     CAS: 423-55-2
            PubChem: 47207109
            LigandBox: D05439
            NIKKAJI: J94.754G
ATOM        26
            1   X   F    19.6700  -19.1800
            2   C1d C    21.0700  -19.1800
            3   C1d C    22.4700  -19.1800
            4   C1d C    23.8700  -19.1800
            5   X   F    21.0700  -17.7800
            6   X   F    21.0700  -20.5800
            7   X   F    22.4700  -20.5800
            8   X   F    22.4700  -17.7800
            9   C1d C    25.2700  -19.1800
            10  X   F    23.8700  -17.7800
            11  X   F    23.8700  -20.5800
            12  C1d C    26.6700  -19.1800
            13  X   F    25.2700  -17.7800
            14  X   F    25.2700  -20.5800
            15  C1d C    28.0700  -19.1800
            16  X   F    26.6700  -17.7800
            17  X   F    26.6700  -20.5800
            18  C1d C    29.4700  -19.1800
            19  X   F    28.0700  -17.7800
            20  X   F    28.0700  -20.5800
            21  C1d C    30.8700  -19.1800
            22  X   Br   32.2700  -19.1800
            23  X   F    29.4700  -17.7800
            24  X   F    30.8700  -17.7800
            25  X   F    29.4700  -20.5800
            26  X   F    30.8700  -20.5800
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 1
            18   15  19 1
            19   15  20 1
            20   18  21 1
            21   21  22 1
            22   18  23 1
            23   21  24 1
            24   18  25 1
            25   21  26 1
///
ENTRY       D05440                      Drug
NAME        Perflubutane (JAN/USAN/INN);
            Sonazoid (TN)
FORMULA     C4F10
EXACT_MASS  237.984
MOL_WEIGHT  238.0268
REMARK      Therapeutic category: 7290
            Product: D05440<JP>
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     Ultrasound contrast agent intended for assessing myocardial perfusion in patients with coronary artery disease
DBLINKS     CAS: 355-25-9
            PubChem: 47207110
            ChEBI: 134964
            LigandBox: D05440
            NIKKAJI: J2.580A
ATOM        14
            1   X   F    20.3700  -19.1800
            2   C1d C    21.7700  -19.1800
            3   C1d C    23.1700  -19.1800
            4   C1d C    24.5700  -19.1800
            5   X   F    21.7700  -17.7800
            6   X   F    21.7700  -20.5800
            7   X   F    23.1700  -20.5800
            8   X   F    23.1700  -17.7800
            9   C1d C    25.9700  -19.1800
            10  X   F    24.5700  -17.7800
            11  X   F    24.5700  -20.5800
            12  X   F    27.3700  -19.1800
            13  X   F    25.9700  -17.7800
            14  X   F    25.9700  -20.5800
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
///
ENTRY       D05441                      Drug
NAME        Perfosfamide (USAN/INN);
            Pergamid (TN)
FORMULA     C7H15Cl2N2O4P
EXACT_MASS  292.0146
MOL_WEIGHT  293.0848
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 62435-42-1
            PubChem: 47207111
            LigandBox: D05441
            NIKKAJI: J561.971H
ATOM        16
            1   C1x C    23.3100  -25.6900
            2   C1x C    22.0500  -25.0600
            3   O2x O    22.0500  -23.6600
            4   P1a P    23.2400  -22.8900
            5   N1x N    24.5000  -23.5900
            6   C1y C    24.5000  -24.9900
            7   O2a O    25.7600  -25.6900
            8   O3b O    22.0500  -22.1900
            9   O1a O    26.9500  -24.9200
            10  N1c N    23.2513  -21.4900
            11  C1b C    24.4608  -20.8047
            12  C1b C    22.0362  -20.7753
            13  C1b C    25.6382  -21.4973
            14  X   Cl   26.8455  -20.8131
            15  C1b C    20.8224  -21.4631
            16  X   Cl   19.6040  -20.7460
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     4   8 2
            9     7   9 1
            10    4  10 1 #Down
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 1
            16   15  16 1
///
ENTRY       D05442                      Drug
NAME        Perhexiline maleate (USAN)
FORMULA     C19H35N. C4H4O4
EXACT_MASS  393.2879
MOL_WEIGHT  393.5601
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C08EX02
            Chemical structure group: DG00334
EFFICACY    Vasodilator (coronary), Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            CPT [HSA:1374 1375 126129 1376] [KO:K08765 K19523 K19524 K08766]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 6724-53-4
            PubChem: 47207112
            LigandBox: D05442
            NIKKAJI: J253.796F
ATOM        28
            1   C1x C     8.2600  -21.2800
            2   C1x C     8.2600  -22.6800
            3   C1x C     9.4724  -23.3800
            4   C1x C    10.6849  -22.6800
            5   C1y C    10.6849  -21.2800
            6   C1x C     9.4724  -20.5800
            7   C1x C    13.1097  -22.6800
            8   C1y C    13.1097  -21.2800
            9   C1c C    11.8973  -20.5800
            10  C1x C    14.3222  -23.3800
            11  C1x C    15.5346  -22.6800
            12  C1x C    15.5346  -21.2800
            13  C1x C    14.3222  -20.5800
            14  C1b C    11.8973  -19.1800
            15  C1y C    13.1118  -18.4788
            16  N1x N    14.3083  -19.1698
            17  C1x C    15.5208  -18.4699
            18  C1x C    15.5209  -17.0699
            19  C1x C    14.3244  -16.3790
            20  C1x C    13.1119  -17.0788
            21  C2b C    21.5984  -19.0046
            22  C2b C    19.7886  -19.0046
            23  C6a C    19.1621  -20.1879
            24  C6a C    22.2945  -20.1879
            25  O6a O    19.7886  -21.3713
            26  O6a O    21.5984  -21.3713
            27  O6a O    23.6866  -20.1879
            28  O6a O    17.8395  -20.1879
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   21  22 2
            24   22  23 1
            25   21  24 1
            26   23  25 2
            27   24  26 1
            28   24  27 2
            29   23  28 1
///
ENTRY       D05443                      Drug
NAME        Permethrin (USAN/INN);
            Elimite (TN)
FORMULA     C21H20Cl2O3
EXACT_MASS  390.079
MOL_WEIGHT  391.2877
REMARK      Same as: C14388
            ATC code: P03AC04
            Product: D05443<US>
EFFICACY    Insecticide, Ectoparasiticide
  DISEASE   Scabies [DS:H01519]
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 52645-53-1
            PubChem: 47207113
            ChEBI: 34911
            LigandBox: D05443
            NIKKAJI: J10.127C
ATOM        26
            1   C1y C    17.3591  -17.8658
            2   C1y C    15.9583  -17.8775
            3   C1z C    16.6530  -16.6518
            4   C7a C    18.6373  -17.1654
            5   C2b C    14.7501  -17.1711
            6   C1a C    15.9466  -15.4377
            7   C1a C    17.3474  -15.4377
            8   O7a O    19.8397  -17.8658
            9   O6a O    18.6373  -15.7703
            10  C2c C    13.5419  -17.8716
            11  X   Cl   12.3396  -17.1711
            12  X   Cl   13.5419  -19.2664
            13  C1b C    21.0459  -17.1758
            14  C8y C    22.2504  -17.8776
            15  C8x C    22.2450  -19.2880
            16  C8x C    23.4529  -19.9915
            17  C8x C    24.6661  -19.2972
            18  C8y C    24.6715  -17.8869
            19  C8x C    23.4635  -17.1833
            20  O2a O    25.8798  -17.1953
            21  C8y C    27.0676  -17.8872
            22  C8x C    27.0622  -19.2881
            23  C8x C    28.2700  -19.9917
            24  C8x C    29.4833  -19.2975
            25  C8x C    29.4888  -17.8965
            26  C8x C    28.2808  -17.1929
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   10  12 1
            12    2   3 1
            13    8  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
///
ENTRY       D05444                      Drug
NAME        Pertussis immune globulin (USP)
REMARK      ATC code: J06BB13
EFFICACY    Immunizing agent (passive)
DBLINKS     PubChem: 47207114
///
ENTRY       D05445                      Drug
NAME        Adsorbed purified pertussis vaccine (JP18)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AJ02
EFFICACY    Active immunization (pertussis)
INTERACTION  
DBLINKS     PubChem: 17398301
///
ENTRY       D05446                      Drug
NAME        Pertuzumab (USAN/INN);
            Pertuzumab (genetical recombination) (JAN);
            Perjeta (TN)
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FD02
            Product: D05446<JP/US>
            Product (mixture): D11934<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor, Anti-HER2 antibody
  DISEASE   Breast cancer (HER2 positive) [DS:H00031]
COMMENT     Monoclonal antibody
TARGET      ERBB2* (HER2, CD340) [HSA_VAR:2064v1 2064v3] [HSA:2064] [KO:K05083]
  NETWORK   N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
INTERACTION  
DBLINKS     CAS: 380610-27-5
            PubChem: 47207115
///
ENTRY       D05447                      Drug
NAME        Perzinfotel (USAN/INN)
FORMULA     C9H13N2O5P
EXACT_MASS  260.0562
MOL_WEIGHT  260.1837
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Pain relief (neuropathic), NMDA receptor antagonist
COMMENT     Treatment of neuropathic pain
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 144912-63-0
            PubChem: 47207116
            ChEBI: 177764
            LigandBox: D05447
            NIKKAJI: J915.102H
ATOM        17
            1   C1x C    40.2952  -20.1373
            2   C1x C    39.4508  -19.0247
            3   C1x C    39.7869  -17.6642
            4   N1y N    41.0514  -17.0845
            5   N1x N    41.7048  -20.1626
            6   C2y C    42.3083  -17.7085
            7   C2y C    42.5956  -19.0810
            8   C1b C    41.0031  -15.7058
            9   C1b C    42.2304  -15.0228
            10  C5x C    43.9681  -18.7937
            11  C5x C    43.6808  -17.4212
            12  O5x O    44.4427  -16.2560
            13  O5x O    45.1189  -19.5455
            14  P1b P    42.1817  -13.6506
            15  O1c O    42.1817  -12.2506
            16  O1c O    40.8102  -13.6749
            17  O1c O    43.6098  -13.6253
BOND        18
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12    6  11 1
            13   11  12 2
            14   10  13 2
            15    9  14 1
            16   14  15 2
            17   14  16 1
            18   14  17 1
///
ENTRY       D05448                      Drug
NAME        Pexiganan acetate (USAN);
            Cytolex (TN)
FORMULA     C122H210N32O22. (C2H4O2)x
SEQUENCE    Gly Ile Gly Lys Phe Leu Lys Lys Ala Lys Lys Phe Gly Lys Ala Phe
            Val Lys Ile Leu Lys Lys-NH2
  TYPE      Peptide
EFFICACY    Antibacterial
COMMENT     bactericidal permeability increasing polypeptide
            Treatment of diabetic foot ulcer infections
DBLINKS     CAS: 172820-23-4
            PubChem: 47207117
///
ENTRY       D05450                      Drug
NAME        Phenazopyridine hydrochloride (USP)
FORMULA     C11H11N5. HCl
EXACT_MASS  249.0781
MOL_WEIGHT  249.6995
REMARK      Same as: C19290
            ATC code: G04BX06
            Chemical structure group: DG00488
EFFICACY    Analgesic (urinary tract)
COMMENT     Component of Azo gantanol (TN)
DBLINKS     CAS: 136-40-3
            PubChem: 47207119
            ChEBI: 71419
            LigandBox: D05450
            NIKKAJI: J237.258D
ATOM        17
            1   C8y C    25.7855  -19.5538
            2   C8y C    27.0010  -18.8586
            3   N2b N    24.5702  -18.8586
            4   C8x C    25.7855  -20.9505
            5   N5x N    28.2164  -19.5538
            6   N1a N    27.0010  -17.4619
            7   N2b N    23.3663  -19.5538
            8   C8x C    27.0010  -21.6575
            9   C8y C    28.2164  -20.9505
            10  C8y C    22.1567  -18.8586
            11  N1a N    29.4317  -21.6575
            12  C8x C    20.9356  -19.5538
            13  C8x C    22.1567  -17.4619
            14  C8x C    19.7260  -18.8586
            15  C8x C    20.9356  -16.7549
            16  C8x C    19.7260  -17.4619
            17  X   Cl   31.7100  -19.2500
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    8   9 2
            17   15  16 2
///
ENTRY       D05451                      Drug
NAME        Phenbutazone sodium glycerate (USAN)
FORMULA     C19H19N2O2. C3H8O3. Na
EXACT_MASS  422.1818
MOL_WEIGHT  422.4499
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     nonsteroidal antiinflammatory drug (NSAID)
            Pyrazolone derivative, phenylbutazone type
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 34214-49-8
            PubChem: 47207120
            LigandBox: D05451
ATOM        30
            1   C1c C    17.7454   -7.5084
            2   C1b C    16.5287   -6.8122
            3   C1b C    18.9563   -6.8122
            4   O1a O    15.3178   -7.5084
            5   O1a O    20.1672   -7.5084
            6   O1a O    17.7473   -8.8896
            7   C8y C     9.2364   -6.5448
            8   C1b C    10.6392   -6.5448
            9   C8y C     8.3946   -5.4225
            10  N4y N     7.0854   -5.8434
            11  N4y N     7.0854   -7.2463
            12  C8y C     8.3946   -7.6671
            13  O1a O     8.8623   -8.9765 #-
            14  O5x O     8.8623   -4.1131
            15  C8x C     3.4379   -3.7390
            16  C8x C     3.4379   -5.1420
            17  C8x C     4.6537   -5.8434
            18  C8y C     5.8695   -5.1420
            19  C8x C     5.8695   -3.7390
            20  C8x C     4.6537   -3.0376
            21  C8x C     3.4379   -7.9477
            22  C8x C     3.4379   -9.3506
            23  C8x C     4.6537  -10.0520
            24  C8x C     5.8695   -9.3506
            25  C8y C     5.8695   -7.9477
            26  C8x C     4.6537   -7.2463
            27  C1b C    11.3407   -5.3299
            28  C1b C    12.7435   -5.3299
            29  C1a C    13.4454   -4.1143
            30  Z   Na   11.2700   -8.9600 #+
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     1   6 1
            6     7   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 2
            12   12  13 1
            13    9  14 2
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   18  10 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   25  11 1
            28    8  27 1
            29   27  28 1
            30   28  29 1
///
ENTRY       D05452                      Drug
NAME        Phencarbamide (USAN);
            Fencarbamide (INN);
            Escorpal (TN)
FORMULA     C19H24N2OS
EXACT_MASS  328.1609
MOL_WEIGHT  328.4717
EFFICACY    Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 3735-90-8
            PubChem: 47207121
            LigandBox: D05452
            NIKKAJI: J8.232E
ATOM        23
            1   C1a C    19.1224  -20.8017
            2   C1b C    20.3367  -20.1006
            3   N1c N    21.5510  -20.8017
            4   C1b C    22.7653  -20.1006
            5   C1b C    23.9796  -20.8017
            6   S2a S    25.1940  -20.1006
            7   C5a C    26.4083  -20.8017
            8   N1c N    27.6226  -20.1006
            9   C8y C    28.8369  -20.8017
            10  C8y C    27.6226  -18.6986
            11  C8x C    28.8241  -18.0048
            12  C8x C    28.8240  -16.6026
            13  C8x C    27.6096  -15.9016
            14  C8x C    26.4082  -16.5954
            15  C8x C    26.4083  -17.9976
            16  C8x C    28.8369  -22.2036
            17  C8x C    30.0512  -22.9047
            18  C8x C    31.2656  -22.2036
            19  C8x C    31.2656  -20.8017
            20  C8x C    30.0512  -20.1006
            21  O5a O    26.4083  -22.2039
            22  C1b C    21.5510  -22.2037
            23  C1a C    20.3556  -22.8940
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16    9  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21    9  20 1
            22    7  21 2
            23    3  22 1
            24   22  23 1
///
ENTRY       D05453                      Drug
NAME        Phencyclidine hydrochloride (USAN);
            PCP
FORMULA     C17H25N. HCl
EXACT_MASS  279.1754
MOL_WEIGHT  279.848
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Anesthetic
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 956-90-1
            PubChem: 47207122
            LigandBox: D05453
            NIKKAJI: J281.186C
ATOM        19
            1   C1z C    24.5700  -19.2039
            2   C8y C    23.3642  -19.9089
            3   N1y N    25.7815  -19.9089
            4   C1x C    25.7815  -18.4933
            5   C1x C    23.3525  -18.5049
            6   C8x C    23.3642  -21.3069
            7   C8x C    22.1584  -19.2039
            8   C1x C    25.7815  -21.3069
            9   C1x C    26.9933  -19.2039
            10  C1x C    25.7758  -17.0895
            11  C1x C    23.3468  -17.1011
            12  C8x C    22.1584  -22.0059
            13  C8x C    20.9409  -19.9089
            14  C1x C    26.9933  -22.0000
            15  C1x C    28.2048  -19.9089
            16  C1x C    24.5583  -16.4021
            17  C8x C    20.9409  -21.3069
            18  C1x C    28.2048  -21.3069
            19  X   Cl   29.8200  -17.9900
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   11  16 1
            19   13  17 2
            20   15  18 1
///
ENTRY       D05454                      Drug
NAME        Phenmetrazine hydrochloride (USP);
            Preludin (TN)
FORMULA     C11H15NO. HCl
EXACT_MASS  213.092
MOL_WEIGHT  213.7038
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
EFFICACY    Appetite suppressant, Monoamine releaser
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 1707-14-8
            PubChem: 47207123
            ChEBI: 8068
            LigandBox: D05454
            NIKKAJI: J473.008I
ATOM        14
            1   X   Cl   19.3382  -23.5832
            2   C8x C    10.3600  -22.8900
            3   C8x C    10.3600  -24.2900
            4   C8x C    11.5724  -24.9900
            5   C8x C    12.7849  -24.2900
            6   C8y C    12.7849  -22.8900
            7   C8x C    11.5724  -22.1900
            8   C1y C    14.0160  -22.1790
            9   C1y C    15.2212  -22.8747
            10  N1x N    16.4335  -22.1746
            11  C1x C    16.4335  -20.7746
            12  C1x C    15.2283  -20.0789
            13  O2x O    14.0159  -20.7790
            14  C1a C    15.2216  -24.2896
BOND        14
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14    9  14 1
///
ENTRY       D05455                      Drug
NAME        Phenolate sodium (USAN)
FORMULA     C6H5O. Na
EXACT_MASS  116.0238
MOL_WEIGHT  116.0931
EFFICACY    Disinfectant
DBLINKS     CAS: 139-02-6
            PubChem: 47207124
            ChEBI: 52476
            LigandBox: D05455
            NIKKAJI: J5.639A
ATOM        8
            1   C8y C    24.5637  -18.4566
            2   C8x C    23.3622  -19.1533
            3   C8x C    25.7843  -19.1533
            4   O1a O    24.5637  -17.0698 #-
            5   C8x C    23.3622  -20.5592
            6   C8x C    25.7843  -20.5592
            7   C8x C    24.5637  -21.2686
            8   Z   Na   26.6700  -17.0800 #+
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       D05456                      Drug
NAME        Phenolphthalein (INN);
            Modane (TN)
FORMULA     C20H14O4
EXACT_MASS  318.0892
MOL_WEIGHT  318.3228
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Same as: C14286
            ATC code: A06AB04
            Chemical structure group: DG00070
EFFICACY    Laxative
COMMENT     Component of Agoral (TN)
INTERACTION  
DBLINKS     CAS: 77-09-8
            PubChem: 47207125
            ChEBI: 34914
            PDB-CCD: FGT
            LigandBox: D05456
            NIKKAJI: J4.502K
ATOM        24
            1   C8x C    11.9000  -13.6500
            2   C8y C    11.9000  -15.0500
            3   C8x C    13.0900  -15.7500
            4   C8x C    14.3500  -15.0500
            5   C8y C    14.3500  -13.6500
            6   C8x C    13.0900  -12.9500
            7   C8x C    16.7300  -15.0500
            8   C8y C    16.7300  -13.6500
            9   C1z C    15.5400  -12.9500
            10  C8x C    17.9900  -15.7500
            11  C8y C    19.1800  -15.0500
            12  C8x C    19.1800  -13.6500
            13  C8x C    17.9900  -12.9500
            14  O1a O    10.7100  -15.7500
            15  O1a O    20.3700  -15.7500
            16  O7x O    16.6600  -12.1100
            17  C7x C    16.1700  -10.7800
            18  C8y C    14.7700  -10.7800
            19  C8y C    14.4200  -12.1100
            20  C8x C    13.8600   -9.8000
            21  C8x C    12.4600  -10.0800
            22  C8x C    12.0400  -11.4100
            23  C8x C    13.0200  -12.4600
            24  O6a O    16.9708   -9.6316
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  19 1
            22   18  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   19  23 2
            27   17  24 2
///
ENTRY       D05457                      Drug
NAME        Phenprocoumon (USAN/INN);
            Liquamar (TN)
FORMULA     C18H16O3
EXACT_MASS  280.1099
MOL_WEIGHT  280.3178
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01759  Dicumarol type coumarin derivative
REMARK      ATC code: B01AA04
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 435-97-2
            PubChem: 47207126
            ChEBI: 50438
            LigandBox: D05457
            NIKKAJI: J5.733I
ATOM        21
            1   C8x C    23.4500  -16.5200
            2   C8x C    23.4500  -17.9200
            3   C8x C    22.2600  -18.6200
            4   C8x C    21.0000  -17.9200
            5   C8y C    21.0000  -16.5200
            6   C8x C    22.2600  -15.8200
            7   C8y C    18.6200  -17.9200
            8   C8y C    18.6200  -16.5200
            9   C1c C    19.8100  -15.8200
            10  O7x O    17.4300  -18.6200
            11  C8y C    16.1700  -17.9200
            12  C8y C    16.1700  -16.5200
            13  C8y C    17.4300  -15.8200
            14  C8x C    14.9800  -18.6200
            15  C8x C    13.7900  -17.9200
            16  C8x C    13.7900  -16.5200
            17  C8x C    14.9800  -15.8200
            18  C1b C    19.8100  -14.4200
            19  O6a O    19.8100  -18.6200
            20  O1a O    17.4300  -14.4200
            21  C1a C    21.0000  -13.7200
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 2
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    9  18 1
            21    7  19 2
            22   13  20 1
            23   18  21 1
///
ENTRY       D05458                      Drug
NAME        Phentermine (USAN/INN)
FORMULA     C10H15N
EXACT_MASS  149.1204
MOL_WEIGHT  149.2328
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Same as: C07438
            ATC code: A08AA01
            Chemical structure group: DG00102
            Product (DG00102): D05459<US>
            Product (mixture): D11710<US>
EFFICACY    Appetite suppressant
COMMENT     Component of Ionamin (TN)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 122-09-8
            PubChem: 47207127
            ChEBI: 8080
            LigandBox: D05458
            NIKKAJI: J5.348A
ATOM        11
            1   C8y C    18.0600  -15.8900
            2   C1b C    19.2500  -15.1900
            3   C8x C    18.0600  -17.2900
            4   C8x C    16.8700  -15.1900
            5   C1d C    20.4400  -15.8900
            6   C8x C    16.8700  -17.9900
            7   C8x C    15.6800  -15.8900
            8   C1a C    20.4400  -14.3500
            9   C1a C    20.4400  -17.2900
            10  N1a N    21.6300  -15.1900
            11  C8x C    15.6800  -17.2900
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  11 1
///
ENTRY       D05459                      Drug
NAME        Phentermine hydrochloride (USP);
            Adipex-p (TN);
            Fastin (TN)
FORMULA     C10H15N. HCl
EXACT_MASS  185.0971
MOL_WEIGHT  185.6937
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA01
            Chemical structure group: DG00102
            Product (DG00102): D05459<US>
            Product (mixture): D11710<US>
EFFICACY    Appetite suppressant (systemic)
COMMENT     Amphetamine [DR:D07445] analog
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 1197-21-3
            PubChem: 47207128
            ChEBI: 50506
            LigandBox: D05459
            NIKKAJI: J349.683J
ATOM        12
            1   C8y C    16.8000  -15.8900
            2   C1b C    17.9900  -15.1900
            3   C8x C    16.8000  -17.2900
            4   C8x C    15.6100  -15.1900
            5   C1d C    19.1800  -15.8900
            6   C8x C    15.6100  -17.9900
            7   C8x C    14.4200  -15.8900
            8   C1a C    19.1800  -14.3500
            9   C1a C    19.1800  -17.2900
            10  N1a N    20.3700  -15.1900
            11  C8x C    14.4200  -17.2900
            12  X   Cl   22.8900  -16.5900
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  11 1
///
ENTRY       D05460                      Drug
NAME        Phenyl aminosalicylate (USAN);
            Fenamisal (INN);
            Pheny-Pas-Tebamin (TN)
FORMULA     C13H11NO3
EXACT_MASS  229.0739
MOL_WEIGHT  229.2313
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      ATC code: J04AA01
            Chemical structure group: DG00638
            Product (DG00638): D00162<US>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Aminosalicylic acid derivative
INTERACTION  
DBLINKS     CAS: 133-11-9
            PubChem: 47207129
            LigandBox: D05460
            NIKKAJI: J5.582D
ATOM        17
            1   C8x C    27.3000  -14.4200
            2   C8y C    27.3000  -15.8200
            3   C8x C    28.5124  -16.5200
            4   C8x C    29.7249  -15.8200
            5   C8x C    29.7249  -14.4200
            6   C8x C    28.5124  -13.7200
            7   O7a O    26.0876  -16.5200
            8   C7a C    24.8921  -15.8296
            9   C8y C    23.7047  -16.5151
            10  O6a O    24.8920  -14.4203
            11  C8x C    22.5135  -15.8271
            12  C8x C    21.3010  -16.5269
            13  C8y C    21.3008  -17.9269
            14  C8x C    22.4920  -18.6149
            15  C8y C    23.7045  -17.9151
            16  O1a O    24.9380  -18.6276
            17  N1a N    20.0758  -18.6341
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   15  16 1
            18   13  17 1
///
ENTRY       D05461                      Drug
NAME        Enoxacin hydrate (JP18)
FORMULA     (C15H17FN4O3)3. 2H2O
EXACT_MASS  996.4065
MOL_WEIGHT  996.9872
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: J01MA04
            Chemical structure group: DG00619
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 84294-96-2
            PubChem: 47207130
            LigandBox: D05461
ATOM        71
            1   C8y C    30.8700  -15.8200
            2   C8y C    30.8700  -14.4200
            3   N4y N    32.0600  -16.5200
            4   N5x N    29.6800  -16.5200
            5   C8y C    32.1300  -13.7200
            6   C8x C    29.6800  -13.7200
            7   C8x C    33.3200  -15.8200
            8   C1b C    32.0600  -17.9200
            9   C8y C    28.4900  -15.8200
            10  C8y C    33.3200  -14.4200
            11  O5x O    32.1300  -12.3200
            12  C8y C    28.4900  -14.4200
            13  C1a C    30.8700  -18.6200
            14  N1y N    27.2300  -16.5200
            15  C6a C    34.5100  -13.7200
            16  X   F    27.2300  -13.7200
            17  C1x C    27.2300  -17.9200
            18  C1x C    26.0400  -15.8200
            19  O6a O    35.7700  -14.4200
            20  O6a O    34.5100  -12.3200
            21  C1x C    26.0400  -18.6200
            22  C1x C    24.8500  -16.5200
            23  N1x N    24.8500  -17.9200
            24  O0  O    40.1100  -15.5400
            25  C8y C    30.8700  -15.8200
            26  C8y C    30.8700  -14.4200
            27  C8y C    32.1300  -13.7200
            28  C8y C    33.3200  -14.4200
            29  C6a C    34.5100  -13.7200
            30  O6a O    35.7700  -14.4200
            31  O6a O    34.5100  -12.3200
            32  C8x C    33.3200  -15.8200
            33  N4y N    32.0600  -16.5200
            34  C1b C    32.0600  -17.9200
            35  C1a C    30.8700  -18.6200
            36  O5x O    32.1300  -12.3200
            37  C8x C    29.6800  -13.7200
            38  C8y C    28.4900  -14.4200
            39  X   F    27.2300  -13.7200
            40  C8y C    28.4900  -15.8200
            41  N5x N    29.6800  -16.5200
            42  N1y N    27.2300  -16.5200
            43  C1x C    27.2300  -17.9200
            44  C1x C    26.0400  -18.6200
            45  N1x N    24.8500  -17.9200
            46  C1x C    24.8500  -16.5200
            47  C1x C    26.0400  -15.8200
            48  C8y C    30.8700  -15.8200
            49  C8y C    30.8700  -14.4200
            50  C8y C    32.1300  -13.7200
            51  C8y C    33.3200  -14.4200
            52  C6a C    34.5100  -13.7200
            53  O6a O    35.7700  -14.4200
            54  O6a O    34.5100  -12.3200
            55  C8x C    33.3200  -15.8200
            56  N4y N    32.0600  -16.5200
            57  C1b C    32.0600  -17.9200
            58  C1a C    30.8700  -18.6200
            59  O5x O    32.1300  -12.3200
            60  C8x C    29.6800  -13.7200
            61  C8y C    28.4900  -14.4200
            62  X   F    27.2300  -13.7200
            63  C8y C    28.4900  -15.8200
            64  N5x N    29.6800  -16.5200
            65  N1y N    27.2300  -16.5200
            66  C1x C    27.2300  -17.9200
            67  C1x C    26.0400  -18.6200
            68  N1x N    24.8500  -17.9200
            69  C1x C    24.8500  -16.5200
            70  C1x C    26.0400  -15.8200
            71  O0  O    40.1100  -15.5400
BOND        75
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1
            26   25  26 2
            27   25  33 1
            28   25  41 1
            29   26  27 1
            30   26  37 1
            31   33  32 1
            32   33  34 1
            33   41  40 2
            34   27  28 1
            35   27  36 2
            36   37  38 2
            37   34  35 1
            38   40  42 1
            39   28  29 1
            40   38  39 1
            41   42  43 1
            42   42  47 1
            43   29  30 1
            44   29  31 2
            45   43  44 1
            46   47  46 1
            47   44  45 1
            48   32  28 2
            49   40  38 1
            50   46  45 1
            51   48  49 2
            52   48  56 1
            53   48  64 1
            54   49  50 1
            55   49  60 1
            56   56  55 1
            57   56  57 1
            58   64  63 2
            59   50  51 1
            60   50  59 2
            61   60  61 2
            62   57  58 1
            63   63  65 1
            64   51  52 1
            65   61  62 1
            66   65  66 1
            67   65  70 1
            68   52  53 1
            69   52  54 2
            70   66  67 1
            71   70  69 1
            72   67  68 1
            73   55  51 2
            74   63  61 1
            75   69  68 1
BRACKET     1    23.3100  -19.3900   23.3100  -11.8300
            1    37.1000  -11.8300   37.1000  -19.3900
            1  3
  ORIGINAL  1    1   2   5  10  15  19  20   7   3   8  13  11   6  12  16   9
            1    4  14  17  21  23  22  18
  REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56
            1   57  58  59  60  61  62  63  64  65  66  67  68  69  70
            2    38.1500  -16.3800   38.1500  -14.7000
            2    40.6000  -14.7000   40.6000  -16.3800
            2  2
  ORIGINAL  2   24
  REPEAT    2   71
///
ENTRY       D05462                      Drug
NAME        Oxycodone hydrochloride hydrate (JP18)
FORMULA     C18H21NO4. 3H2O. HCl
EXACT_MASS  405.1554
MOL_WEIGHT  405.8704
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 8119
            ATC code: N02AA05
            Chemical structure group: DG00813
            Product (DG00813): D00847<US> D05462<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 47207131
            LigandBox: D05462
ATOM        27
            1   X   Cl   16.4762   -9.1832
            2   O0  O    17.1806  -11.8405
            3   C1z C     7.4494  -10.6994
            4   C8y C     7.4494   -9.3754
            5   C1z C     8.6340  -11.3961
            6   C1y C     6.3345  -11.3265
            7   C1x C     8.6340  -10.0723
            8   C8y C     6.3345   -8.7483
            9   C8y C     8.6340   -8.7483
            10  C1y C     9.7489  -10.6994
            11  C1x C     8.6340  -12.6504
            12  O2x O     5.0106  -10.0025
            13  C5x C     6.3345  -12.6504
            14  C1x C    10.8637  -10.0723
            15  C8y C     6.3345   -7.4244
            16  C1x C     9.7489   -9.4451
            17  C8x C     8.6340   -7.4244
            18  N1y N    10.8637  -11.3961
            19  C1x C     7.4494  -13.3472
            20  O5x O     5.2197  -13.3472
            21  C8x C     7.5191   -6.7973
            22  O2a O     5.2197   -6.7973
            23  C1a C     4.0351   -7.4244
            24  O1a O     9.8882  -12.3020
            25  C1a C    12.2626  -11.3961
            26  O0  O    17.1806  -11.8405
            27  O0  O    17.1806  -11.8405
BOND        27
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     3   7 1 #Up
            5     4   8 2
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1 #Down
            10    6  13 1
            11    7  14 1
            12    8  15 1
            13    9  16 1
            14    9  17 2
            15   10  18 1 #Up
            16   11  19 1
            17   13  20 2
            18   15  21 2
            19   15  22 1
            20   22  23 1
            21    8  12 1
            22   10  16 1
            23   13  19 1
            24   14  18 1
            25   17  21 1
            26    5  24 1 #Up
            27   18  25 1
BRACKET     1    14.9100  -12.8100   14.9100  -10.8500
            1    17.7100  -10.8500   17.7100  -12.8100
            1  3
  ORIGINAL  1    2
  REPEAT    1   26  27
///
ENTRY       D05463                      Drug
NAME        Calcium gluconate hydrate (JP18);
            Calcicol (TN)
FORMULA     (C6H11O7)2. Ca. H2O
EXACT_MASS  448.0741
MOL_WEIGHT  448.388
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      Therapeutic category: 3213
            ATC code: A12AA03 D11AX03
            Chemical structure group: DG00135
            Product (DG00135): D05463<JP/US>
EFFICACY    Antihypocalcemia, Supplement (calcium)
INTERACTION  
DBLINKS     PubChem: 47207132
            LigandBox: D05463
ATOM        28
            1   C1c C    25.7708  -15.4745
            2   C1c C    24.5099  -14.7740
            3   C1c C    26.9617  -14.7740
            4   O1a O    25.7708  -16.8755
            5   C1c C    23.3190  -15.4745
            6   O1a O    24.5799  -13.3729
            7   C1b C    28.2226  -15.4745
            8   O1a O    26.9617  -13.3729
            9   C6a C    22.1281  -14.7740
            10  O1a O    23.3190  -16.8755
            11  O1a O    29.4135  -14.7740
            12  O6a O    22.1281  -13.3729
            13  O6a O    20.9372  -15.4745 #-
            14  Z   Ca   17.5748  -15.3344 #2+
            15  O0  O    33.6700  -15.1900
            16  C1c C    25.7708  -15.4745
            17  C1c C    24.5099  -14.7740
            18  C1c C    23.3190  -15.4745
            19  C6a C    22.1281  -14.7740
            20  O6a O    22.1281  -13.3729
            21  O6a O    20.9372  -15.4745 #-
            22  O1a O    23.3190  -16.8755
            23  O1a O    24.5799  -13.3729
            24  C1c C    26.9617  -14.7740
            25  C1b C    28.2226  -15.4745
            26  O1a O    29.4135  -14.7740
            27  O1a O    26.9617  -13.3729
            28  O1a O    25.7708  -16.8755
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 2
            12    9  13 1
            13   16  17 1
            14   16  24 1
            15   16  28 1 #Up
            16   17  18 1
            17   17  23 1 #Up
            18   24  25 1
            19   24  27 1 #Down
            20   18  19 1
            21   18  22 1 #Up
            22   25  26 1
            23   19  20 2
            24   19  21 1
BRACKET     1    20.1600  -17.7800   20.1600  -12.5300
            1    30.6600  -12.5300   30.6600  -17.7800
            1  2
  ORIGINAL  1    1   2   5   9  12  13  10   6   3   7  11   8   4
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28
///
ENTRY       D05464                      Drug
NAME        Phenylmercuric acetate (NF)
FORMULA     C8H8HgO2
EXACT_MASS  338.0231
MOL_WEIGHT  336.7379
REMARK      Same as: C11151
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
DBLINKS     CAS: 62-38-4
            PubChem: 47207133
            ChEBI: 27684
            NIKKAJI: J2.347G
ATOM        11
            1   Z   Hg   24.2491  -18.5553
            2   C8x C    20.8550  -19.2091
            3   C8x C    20.8550  -20.5165
            4   C8x C    21.9900  -21.1702
            5   C8x C    23.1184  -20.5165
            6   C8y C    23.1184  -19.2091
            7   C8x C    21.9900  -18.5553
            8   O7a O    25.8969  -19.4791
            9   C7a C    27.3457  -18.8171
            10  C1a C    28.6700  -19.4767
            11  O6a O    27.3516  -17.2312
BOND        11
            1     5   6 1
            2     6   7 2
            3     7   2 1
            4     6   1 1
            5     1   8 1
            6     2   3 2
            7     8   9 1
            8     3   4 1
            9     9  10 1
            10    4   5 2
            11    9  11 2
///
ENTRY       D05465                      Drug
NAME        Phenylmercuric nitrate (NF);
            Phenmerzyl nitrate (TN)
FORMULA     C6H5HgNO3
EXACT_MASS  340.9976
MOL_WEIGHT  339.6988
REMARK      ATC code: D09AA04
EFFICACY    Antibacterial
DBLINKS     CAS: 55-68-5
            PubChem: 47207134
            NIKKAJI: J96.098E
ATOM        11
            1   Z   Hg   24.0717  -18.5553
            2   C8x C    20.7416  -19.1967
            3   C8x C    20.7416  -20.4795
            4   C8x C    21.8552  -21.1208
            5   C8x C    22.9623  -20.4795
            6   C8y C    22.9623  -19.1967
            7   C8x C    21.8552  -18.5553
            8   O2a O    25.6884  -19.4616
            9   N2b N    27.1098  -18.8121 #+
            10  O3a O    28.4092  -19.4593 #-
            11  O3a O    27.1156  -17.2561
BOND        11
            1     5   6 1
            2     6   7 2
            3     7   2 1
            4     6   1 1
            5     1   8 1
            6     2   3 2
            7     8   9 1
            8     3   4 1
            9     9  10 1
            10    4   5 2
            11    9  11 2
///
ENTRY       D05466                      Drug
NAME        Phenylpropanolamine polistirex (USAN)
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: R01BA01
            Chemical structure group: DG01041
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     PubChem: 47207135
///
ENTRY       D05467                      Drug
NAME        Phosphoric acid (NF)
FORMULA     H3PO4
EXACT_MASS  97.9769
MOL_WEIGHT  97.9952
REMARK      Same as: C00009
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 7664-38-2
            PubChem: 47207136
            ChEBI: 26078
            LigandBox: D05467
            NIKKAJI: J3.746J
ATOM        5
            1   P1b P    23.2069  -19.2962
            2   O1c O    24.4990  -19.3079
            3   O1c O    21.9965  -19.3079
            4   O1c O    23.2651  -20.7054
            5   O1c O    23.2417  -17.6942
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       D05468                      Drug
NAME        Phthalofyne (USAN);
            Ftalofyne (INN)
FORMULA     C14H14O4
EXACT_MASS  246.0892
MOL_WEIGHT  246.2586
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 131-67-9
            PubChem: 47207137
            LigandBox: D05468
            NIKKAJI: J5.564F
ATOM        18
            1   C8x C    20.9618  -18.3981
            2   C8x C    20.9629  -19.7883
            3   C8x C    22.1650  -17.7021
            4   C8x C    22.1673  -20.4825
            5   C8y C    23.3695  -18.3961
            6   C8y C    23.3707  -19.7863
            7   C6a C    24.5729  -17.7002
            8   C7a C    24.5752  -20.4804
            9   O6a O    25.7773  -18.3943
            10  O7a O    25.7784  -19.7844
            11  C1d C    26.9516  -20.4602
            12  O6a O    24.5718  -16.2854
            13  O6a O    24.5761  -22.0545
            14  C3b C    28.1640  -21.1602
            15  C1a C    27.6594  -19.2331
            16  C1b C    26.2604  -21.6584
            17  C1a C    26.9462  -22.8446
            18  C3a C    29.3765  -21.8602
BOND        18
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12    7  12 2
            13    8  13 2
            14   11  14 1
            15   11  15 1
            16   11  16 1
            17   16  17 1
            18   14  18 3
///
ENTRY       D05469                      Drug
NAME        Phytate persodium (USAN)
FORMULA     C6H6O24P6. 12Na
EXACT_MASS  923.6447
MOL_WEIGHT  923.8172
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 17211-15-3
            PubChem: 47207138
            LigandBox: D05469
            NIKKAJI: J9.080H
ATOM        48
            1   Z   Na   30.5435  -21.8384 #+
            2   O1c O    20.6894  -18.1163 #-
            3   P1b P    22.0837  -18.1163
            4   O1c O    23.4779  -18.1163
            5   O2b O    22.0837  -19.5105
            6   O1c O    22.0837  -16.7221 #-
            7   P1b P    24.8713  -25.0179
            8   O2b O    24.8713  -23.7630
            9   O1c O    23.4770  -25.0179 #-
            10  O1c O    24.8713  -26.4122 #-
            11  O1c O    26.1261  -25.0179
            12  O2b O    24.8713  -18.1860
            13  P1b P    27.6585  -23.7630
            14  O2b O    27.6585  -22.3688
            15  O1c O    26.2642  -23.7630
            16  O1c O    27.6585  -25.0876 #-
            17  O1c O    29.0528  -23.7630 #-
            18  C1y C    25.9866  -21.6717
            19  C1y C    25.9866  -20.2775
            20  C1y C    24.8713  -22.3688
            21  C1y C    24.8713  -19.5802
            22  O2b O    27.1718  -19.5802
            23  C1y C    23.6861  -21.6717
            24  C1y C    23.6861  -20.2775
            25  P1b P    28.5660  -19.5802
            26  O2b O    22.4312  -22.3688
            27  O1c O    29.9604  -19.5802 #-
            28  O1c O    28.5660  -20.9746 #-
            29  O1c O    28.5660  -18.1860
            30  P1b P    21.1067  -22.3688
            31  O1c O    19.7125  -22.3688 #-
            32  O1c O    21.1067  -23.7630 #-
            33  O1c O    21.1064  -20.9746
            34  P1b P    24.8713  -16.7918
            35  O1c O    24.8713  -15.3974 #-
            36  O1c O    26.2655  -16.7918 #-
            37  O1c O    23.4770  -16.7918
            38  Z   Na   31.6400  -19.4600 #+
            39  Z   Na   30.4500  -24.3600 #+
            40  Z   Na   28.0597  -26.4055 #+
            41  Z   Na   24.7013  -27.6850 #+
            42  Z   Na   21.7700  -25.8300 #+
            43  Z   Na   19.7400  -24.6400 #+
            44  Z   Na   17.7800  -22.4000 #+
            45  Z   Na   18.6900  -18.0600 #+
            46  Z   Na   21.4900  -15.3300 #+
            47  Z   Na   24.5700  -14.0700 #+
            48  Z   Na   27.5391  -16.3718 #+
BOND        36
            1     3   6 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     7  11 2
            6     2   3 1
            7     3   4 2
            8     3   5 1
            9    13  14 1
            10   13  15 2
            11   13  16 1
            12   13  17 1
            13   18  14 1 #Down
            14   18  19 1
            15   18  20 1
            16   19  21 1
            17   19  22 1 #Up
            18   20  23 1
            19   20   8 1 #Up
            20   21  24 1
            21   21  12 1 #Down
            22   22  25 1
            23   23  26 1 #Up
            24   24   5 1 #Up
            25   25  27 1
            26   25  28 1
            27   25  29 2
            28   26  30 1
            29   30  31 1
            30   30  32 1
            31   30  33 2
            32   23  24 1
            33   12  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
///
ENTRY       D05470                      Drug
NAME        Phytate sodium (USAN);
            Rencal (TN)
FORMULA     C6H6O24P6. 9Na. 3H
EXACT_MASS  857.6989
MOL_WEIGHT  857.8718
EFFICACY    Chelating agent (calcium)
DBLINKS     CAS: 7205-52-9
            PubChem: 47207139
            LigandBox: D05470
ATOM        45
            1   Z   Na   31.6635  -24.4984 #+
            2   O1c O    20.4794  -18.1163 #-
            3   P1b P    21.8737  -18.1163
            4   O1c O    23.2679  -18.1163
            5   O2b O    21.8737  -19.5105
            6   O1c O    21.8737  -16.7221 #-
            7   P1b P    24.6613  -25.0179
            8   O2b O    24.6613  -23.7630
            9   O1c O    23.2670  -25.0179 #-
            10  O1c O    24.6613  -26.4122 #-
            11  O1c O    25.9161  -25.0179
            12  O2b O    24.6613  -18.1860
            13  P1b P    27.4485  -23.7630
            14  O2b O    27.4485  -22.3688
            15  O1c O    26.0542  -23.7630
            16  O1c O    27.4485  -25.0876 #-
            17  O1c O    28.8428  -23.7630 #-
            18  C1y C    25.7766  -21.6717
            19  C1y C    25.7766  -20.2775
            20  C1y C    24.6613  -22.3688
            21  C1y C    24.6613  -19.5802
            22  O2b O    26.9618  -19.5802
            23  C1y C    23.4761  -21.6717
            24  C1y C    23.4761  -20.2775
            25  P1b P    28.3560  -19.5802
            26  O2b O    22.2212  -22.3688
            27  O1c O    29.7504  -19.5802 #-
            28  O1c O    28.3560  -20.9746 #-
            29  O1c O    28.3560  -18.1860
            30  P1b P    20.8967  -22.3688
            31  O1c O    19.5025  -22.3688 #-
            32  O1c O    20.8967  -23.7630 #-
            33  O1c O    20.8964  -20.9746
            34  P1b P    24.6613  -16.7918
            35  O1c O    24.6613  -15.3974 #-
            36  O1c O    26.0555  -16.7918 #-
            37  O1c O    23.2670  -16.7918
            38  Z   Na   31.7100  -21.4900 #+
            39  Z   Na   31.2200  -17.9900 #+
            40  Z   Na   24.5700  -13.0200 #+
            41  Z   Na   25.6900  -28.8400 #+
            42  Z   Na   21.5600  -27.9300 #+
            43  Z   Na   18.0600  -25.4800 #+
            44  Z   Na   17.1500  -18.4800 #+
            45  Z   Na   19.2762  -15.1516 #+
BOND        36
            1     3   6 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     7  11 2
            6     2   3 1
            7     3   4 2
            8     3   5 1
            9    13  14 1
            10   13  15 2
            11   13  16 1
            12   13  17 1
            13   18  14 1 #Down
            14   18  19 1
            15   18  20 1
            16   19  21 1
            17   19  22 1 #Up
            18   20  23 1
            19   20   8 1 #Up
            20   21  24 1
            21   21  12 1 #Down
            22   22  25 1
            23   23  26 1 #Up
            24   24   5 1 #Up
            25   25  27 1
            26   25  28 1
            27   25  29 2
            28   26  30 1
            29   30  31 1
            30   30  32 1
            31   30  33 2
            32   23  24 1
            33   12  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
///
ENTRY       D05471                      Drug
NAME        Piboserod hydrochloride (USAN)
FORMULA     C22H31N3O2. HCl
EXACT_MASS  405.2183
MOL_WEIGHT  405.9614
CLASS       Gastrointestinal agent
             DG01559  5-HT4-receptor antagonist
EFFICACY    Prokinetic, Serotonin receptor antagonist
COMMENT     Treatment of irritable bowel syndrome
TARGET      HTR4 [HSA:3360] [KO:K04160]
DBLINKS     CAS: 178273-87-5
            PubChem: 47207140
            LigandBox: D05471
            NIKKAJI: J853.988J
ATOM        28
            1   C8y C     6.2300   -8.6800
            2   N4y N     7.6300   -8.6800
            3   C8y C     8.0626   -7.3485
            4   C8y C     6.9300   -6.5256
            5   C8y C     5.7974   -7.3485
            6   C8x C     4.4280   -7.0574
            7   C8x C     3.4912   -8.0978
            8   C8x C     3.9238   -9.4293
            9   C8x C     5.2932   -9.7204
            10  C1x C     8.5668   -9.7204
            11  C1x C     9.9362   -9.4293
            12  C1x C    10.3688   -8.0978
            13  O2x O     9.4320   -7.0574
            14  C5a C     6.9300   -5.1100
            15  O5a O     5.7176   -4.4100
            16  N1b N     8.1424   -4.4100
            17  C1b C     9.3379   -5.1004
            18  C1y C    10.5253   -4.4149
            19  C1x C    11.7165   -5.1029
            20  C1x C    12.9290   -4.4031
            21  N1y N    12.9292   -3.0031
            22  C1x C    11.7380   -2.3151
            23  C1x C    10.5255   -3.0149
            24  C1b C    14.1542   -2.2959
            25  C1b C    15.3619   -2.9933
            26  C1b C    16.5432   -2.3113
            27  C1a C    17.7375   -3.0011
            28  X   Cl   15.0500   -7.9800
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  13 1
            16    4  14 1
            17   14  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       D05472                      Drug
NAME        Pibrozelesin hydrobromide (USAN)
FORMULA     C32H36BrN5O8. HBr
EXACT_MASS  777.1009
MOL_WEIGHT  779.4729
EFFICACY    Antineoplastic
DBLINKS     CAS: 148778-32-9
            PubChem: 47207141
            LigandBox: D05472
ATOM        47
            1   C8y C    25.3490  -20.2493
            2   C8y C    25.3490  -21.6559
            3   C8y C    26.5671  -22.3592
            4   C8y C    27.7853  -21.6559
            5   C8y C    27.7853  -20.2493
            6   C8x C    26.5671  -19.5460
            7   C8x C    23.9905  -19.8854
            8   C8y C    23.2244  -21.0649
            9   N4x N    24.1096  -22.1579
            10  O2a O    29.0221  -19.5350
            11  C5a C    21.8334  -21.0680
            12  N1y N    21.0784  -19.9064
            13  O5a O    21.1846  -22.4119
            14  C1x C    21.5823  -18.6625
            15  C1y C    20.4882  -17.7772
            16  C8y C    19.3083  -18.5440
            17  C8y C    19.6731  -19.9033
            18  C8y C    17.9496  -18.1804
            19  C8y C    16.9554  -19.1754
            20  C8y C    17.3200  -20.5345
            21  C8x C    18.6789  -20.8982
            22  C8y C    17.3106  -16.9274
            23  C8y C    15.9215  -17.1479
            24  N4x N    15.7019  -18.5373
            25  C7a C    17.9464  -15.6788
            26  O7a O    16.3338  -21.5217
            27  C7a C    14.9852  -21.1607
            28  N1y N    14.0040  -22.1431
            29  O6a O    14.6227  -19.8094
            30  C1b C    20.5610  -16.3829
            31  X   Br   21.8193  -15.7412
            32  C1x C    12.6421  -21.7791
            33  C1x C    11.6528  -22.7698
            34  N1y N    12.0161  -24.1218
            35  C1x C    13.3779  -24.4857
            36  C1x C    14.3672  -23.4951
            37  C1a C    11.0249  -25.1142
            38  C1a C    14.9169  -16.1435
            39  O7a O    17.1765  -14.4937
            40  C1a C    15.7522  -14.4986
            41  O6a O    19.3464  -15.6788
            42  C1a C    30.2532  -20.2458
            43  O2a O    28.9899  -22.3512
            44  C1a C    30.2039  -21.6502
            45  O2a O    26.5677  -23.7296
            46  C1a C    27.8046  -24.4433
            47  X   Br   28.2800  -16.4500
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9   2 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   16  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   17  21 1
            25   18  22 1
            26   22  23 2
            27   23  24 1
            28   19  24 1
            29   22  25 1
            30   20  26 1
            31   26  27 1
            32   27  28 1
            33   27  29 2
            34   30  31 1
            35   15  30 1 #Down
            36   28  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   28  36 1
            42   34  37 1
            43   23  38 1
            44   25  39 1
            45   39  40 1
            46   25  41 2
            47   10  42 1
            48    4  43 1
            49   43  44 1
            50    3  45 1
            51   45  46 1
///
ENTRY       D05473                      Drug
NAME        Picenadol hydrochloride (USAN)
FORMULA     C16H25NO. HCl
EXACT_MASS  283.1703
MOL_WEIGHT  283.8367
EFFICACY    Analgesic
COMMENT     an opioid agonist/antagonist
DBLINKS     CAS: 74685-16-8
            PubChem: 47207142
            LigandBox: D05473
ATOM        19
            1   C8x C    21.4068  -18.6074
            2   C8y C    21.4068  -20.0059
            3   C8x C    22.6180  -20.7052
            4   C8y C    23.8292  -20.0059
            5   C8x C    23.8292  -18.6074
            6   C8x C    22.6180  -17.9081
            7   O1a O    20.1957  -20.7052
            8   C1z C    25.0590  -20.7162
            9   C1y C    25.0587  -22.1037
            10  C1x C    26.2698  -22.8033
            11  N1y N    27.4812  -22.1043
            12  C1x C    27.4815  -20.7168
            13  C1x C    26.2704  -20.0172
            14  C1a C    28.6990  -22.8078
            15  C1a C    23.8356  -22.8096
            16  C1b C    25.0590  -19.3177
            17  C1b C    26.2629  -18.6226
            18  C1a C    26.2631  -17.2092
            19  X   Cl   30.8471  -20.0759
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16    9  15 1 #Down
            17    8  16 1 #Down
            18   16  17 1
            19   17  18 1
///
ENTRY       D05474                      Drug
NAME        Piclamilast (USAN/INN)
FORMULA     C18H18Cl2N2O3
EXACT_MASS  380.0694
MOL_WEIGHT  381.2531
EFFICACY    Antiasthmatic, Phosphodiesterase IV inhibitor
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 144035-83-6
            PubChem: 47207143
            ChEBI: 47619
            PDB-CCD: PIL
            LigandBox: D05474
            NIKKAJI: J623.884J
ATOM        25
            1   N5x N    32.8300   -8.6800
            2   C8x C    32.8300   -7.2800
            3   C8y C    31.5700   -6.5800
            4   C8y C    30.3800   -7.2800
            5   C8y C    30.3800   -8.6800
            6   C8x C    31.5700   -9.4500
            7   N1b N    29.1200   -6.5800
            8   C5a C    27.9300   -7.2800
            9   X   Cl   31.5700   -5.1800
            10  X   Cl   29.1200   -9.4500
            11  C8y C    26.7400   -6.5800
            12  O5a O    27.9300   -8.6800
            13  C8x C    26.7400   -5.1800
            14  C8x C    25.5500   -4.4800
            15  C8y C    24.2900   -5.1800
            16  C8y C    24.2900   -6.5800
            17  C8x C    25.5500   -7.2800
            18  O2a O    23.1000   -4.4800
            19  O2a O    23.1000   -7.2800
            20  C1y C    23.1000   -8.6800
            21  C1a C    21.9100   -5.1800
            22  C1x C    21.9800   -9.5200
            23  C1x C    22.4000  -10.8500
            24  C1x C    23.8000  -10.8500
            25  C1x C    24.2200   -9.5200
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     3   9 1
            10    5  10 1
            11    8  11 1
            12    8  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
///
ENTRY       D05475                      Drug
NAME        Picotrin diolamine (USAN)
FORMULA     C25H19NO2. C4H11NO2
EXACT_MASS  470.2206
MOL_WEIGHT  470.5595
EFFICACY    Keratolytic
DBLINKS     CAS: 64063-83-8
            PubChem: 47207144
            LigandBox: D05475
ATOM        35
            1   C8y C    10.3569   -9.8680
            2   C1d C    11.7567   -9.8911
            3   C8y C    13.1598   -9.8464
            4   C8y C    11.7674  -11.2700
            5   C8x C    10.5549  -11.9825
            6   C8x C    10.5657  -13.3825
            7   C8x C    11.7835  -14.0731
            8   C8x C    12.9960  -13.3606
            9   C8x C    12.9852  -11.9606
            10  C8x C     9.6786   -8.6470
            11  C8x C     8.2788   -8.6239
            12  C8x C     7.5589   -9.8246
            13  C8x C     8.2372  -11.0456
            14  C8x C     9.6370  -11.0687
            15  C8y C    11.7458   -8.4701
            16  C8x C    12.9633   -7.7545
            17  C8x C    12.9525   -6.3545
            18  C8x C    11.7347   -5.6639
            19  C8x C    10.5171   -6.3795
            20  C8x C    10.5280   -7.7795
            21  C8x C    13.9088  -11.0529
            22  N5x N    15.3081  -11.0082
            23  C8y C    15.9690   -9.7740
            24  C8x C    15.2200   -8.5675
            25  C8x C    13.8207   -8.6122
            26  C6a C    17.3582   -9.7298
            27  O6a O    18.0971  -10.9203
            28  O6a O    18.0196   -8.4951
            29  C1b C    22.6800   -9.4500
            30  C1b C    23.8924  -10.1500
            31  O1a O    21.4676  -10.1500
            32  N1b N    25.0879   -9.4596
            33  C1b C    26.2753  -10.1451
            34  C1b C    27.4665   -9.4571
            35  O1a O    28.6560  -10.1438
BOND        37
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    1  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    1  14 1
            16    2  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    3  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28    3  25 1
            29   23  26 1
            30   26  27 2
            31   26  28 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
///
ENTRY       D05476                      Drug
NAME        Picumeterol fumarate (USAN)
FORMULA     (C21H29Cl2N3O2)2. C4H4O4
EXACT_MASS  966.3383
MOL_WEIGHT  968.8319
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 130641-37-1
            PubChem: 47207145
            LigandBox: D05476
ATOM        64
            1   C6a C    31.8025  -23.4546
            2   C2b C    33.0232  -24.1622
            3   O6a O    30.5820  -24.1622
            4   O6a O    31.8025  -22.0456
            5   C2b C    34.2494  -23.4546
            6   C6a C    35.4699  -24.1622
            7   O6a O    36.6904  -23.4546
            8   O6a O    35.4699  -25.5713
            9   C8y C    16.4934  -17.0446
            10  C8y C    16.4934  -18.4478
            11  C8x C    17.6861  -19.2196
            12  C8y C    18.8789  -18.4478
            13  C8x C    18.8789  -17.0446
            14  C8y C    17.6861  -16.3429
            15  X   Cl   17.6861  -14.9397
            16  N1a N    15.2304  -16.3429
            17  X   Cl   15.2304  -19.2196
            18  C1c C    20.1418  -19.2196
            19  C1b C    21.3346  -18.5180
            20  N1b N    22.5274  -19.1494
            21  O1a O    20.1418  -20.6229
            22  C1b C    23.7903  -18.5180
            23  C1b C    24.9831  -19.1494
            24  C1b C    26.1759  -18.5180
            25  C1b C    27.3686  -19.1494
            26  C1b C    28.5614  -18.5180
            27  C1b C    29.7542  -19.1494
            28  O2a O    30.9469  -18.5180
            29  C1b C    32.1397  -19.1494
            30  C1b C    33.3325  -18.5180
            31  C8y C    34.5252  -19.1494
            32  C8x C    34.5252  -20.6229
            33  C8x C    35.7882  -21.3245
            34  C8x C    36.9810  -20.6229
            35  C8x C    36.9810  -19.1494
            36  N5x N    35.7882  -18.4478
            37  C8y C    16.4934  -17.0446
            38  C8y C    16.4934  -18.4478
            39  C8x C    17.6861  -19.2196
            40  C8y C    18.8789  -18.4478
            41  C8x C    18.8789  -17.0446
            42  C8y C    17.6861  -16.3429
            43  X   Cl   17.6861  -14.9397
            44  C1c C    20.1418  -19.2196
            45  C1b C    21.3346  -18.5180
            46  N1b N    22.5274  -19.1494
            47  C1b C    23.7903  -18.5180
            48  C1b C    24.9831  -19.1494
            49  C1b C    26.1759  -18.5180
            50  C1b C    27.3686  -19.1494
            51  C1b C    28.5614  -18.5180
            52  C1b C    29.7542  -19.1494
            53  O2a O    30.9469  -18.5180
            54  C1b C    32.1397  -19.1494
            55  C1b C    33.3325  -18.5180
            56  C8y C    34.5252  -19.1494
            57  C8x C    34.5252  -20.6229
            58  C8x C    35.7882  -21.3245
            59  C8x C    36.9810  -20.6229
            60  C8x C    36.9810  -19.1494
            61  N5x N    35.7882  -18.4478
            62  O1a O    20.1418  -20.6229
            63  X   Cl   15.2304  -19.2196
            64  N1a N    15.2304  -16.3429
BOND        65
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   14  15 1
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   18  19 1
            19   19  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   35  36 2
            36   31  36 1
            37   37  38 2
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 2
            42   37  42 1
            43   42  43 1
            44   37  64 1
            45   38  63 1
            46   40  44 1
            47   44  45 1
            48   45  46 1
            49   44  62 1 #Down
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 2
            61   57  58 1
            62   58  59 2
            63   59  60 1
            64   60  61 2
            65   56  61 1
BRACKET     1    13.6500  -21.6300   13.6500  -14.4900
            1    37.1000  -14.4900   37.1000  -21.6300
            1  2
  ORIGINAL  1    9  10  11  12  13  14  15  18  19  20  22  23  24  25  26  27
            1   28  29  30  31  32  33  34  35  36  21  17  16
  REPEAT    1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60  61  62  63  64
///
ENTRY       D05477                      Drug
NAME        Pifarnine (USAN/INN)
FORMULA     C27H40N2O2
EXACT_MASS  424.309
MOL_WEIGHT  424.6187
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 56208-01-6
            PubChem: 47207146
            ChEBI: 135687
            LigandBox: D05477
            NIKKAJI: J11.134A
ATOM        31
            1   C8y C    11.6200  -13.0900
            2   C8y C    11.6200  -14.4900
            3   C8x C    12.8324  -15.1900
            4   C8x C    14.0449  -14.4900
            5   C8y C    14.0449  -13.0900
            6   C8x C    12.8324  -12.3900
            7   O2x O    10.2885  -12.6574
            8   C1x C     9.4656  -13.7900
            9   O2x O    10.2885  -14.9226
            10  C1b C    15.2760  -12.3790
            11  N1y N    16.4812  -13.0747
            12  C1x C    16.4816  -14.4896
            13  C1x C    17.6942  -15.1893
            14  N1y N    18.9065  -14.4889
            15  C1x C    18.9060  -13.0739
            16  C1x C    17.6934  -12.3743
            17  C1b C    20.1147  -15.1860
            18  C2b C    21.3066  -14.4973
            19  C2c C    22.4961  -15.1836
            20  C1b C    23.6859  -14.4960
            21  C1b C    24.8765  -15.1829
            22  C2b C    26.0657  -14.4957
            23  C2c C    27.2566  -15.1828
            24  C1b C    28.4457  -14.4956
            25  C1b C    29.6366  -15.1828
            26  C2b C    30.8257  -14.4956
            27  C2c C    32.0166  -15.1828
            28  C1a C    33.2057  -14.4956
            29  C1a C    22.4967  -16.5897
            30  C1a C    27.2572  -16.5897
            31  C1a C    32.0172  -16.5897
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   19  29 1
            32   23  30 1
            33   27  31 1
///
ENTRY       D05478                      Drug
NAME        Pilocarpine nitrate (USP);
            Pilagan (TN)
FORMULA     C11H16N2O2. HNO3
EXACT_MASS  271.1168
MOL_WEIGHT  271.2698
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
REMARK      ATC code: N07AX01 S01EB01
            Chemical structure group: DG00992
            Product (DG00992): D02200<JP/US>
EFFICACY    Miotic, Muscarinic acetylcholine receptor agonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 148-72-1
            PubChem: 47207147
            LigandBox: D05478
            NIKKAJI: J262.833C
ATOM        19
            1   C1y C    28.6049  -17.6741
            2   C1y C    27.1960  -17.6741
            3   C1b C    29.8268  -18.3174
            4   C1x C    29.0492  -16.3294
            5   C7x C    26.7576  -16.3294
            6   C1b C    26.3656  -18.8143
            7   C8y C    30.8967  -17.6799
            8   O7x O    27.9034  -15.4992
            9   O6a O    25.4128  -15.8909
            10  C1a C    24.9625  -18.8082
            11  N4y N    32.3115  -17.6799
            12  C8x C    30.4524  -16.3353
            13  C8x C    32.7443  -16.3353
            14  C1a C    33.1359  -18.8200
            15  N5x N    31.6043  -15.5050
            16  N2b N    37.8531  -17.0458 #+
            17  O3a O    37.8472  -15.6499
            18  O3a O    39.0961  -17.7559 #-
            19  O1b O    36.6419  -17.7522
BOND        19
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2
            17   16  17 2
            18   16  18 1
            19   16  19 1
///
ENTRY       D05479                      Drug
NAME        Pimagedine hydrochloride (USAN);
            Aminoguanidine hydrochloride
FORMULA     CH6N4. HCl
EXACT_MASS  110.0359
MOL_WEIGHT  110.5461
EFFICACY    Diamine oxidase inhbitor, Nitric oxide synthase inhibitor
COMMENT     Inhibitor (advanced glycosylation end-product formation)
            Treatment of diabetic nephropathy
TARGET      AOC1 (DAO) [HSA:26] [KO:K11182]
            NOS [HSA:4842 4843 4846] [KO:K13240 K13241 K13242]
DBLINKS     CAS: 1937-19-5
            PubChem: 47207148
            LigandBox: D05479
            NIKKAJI: J220.058I
ATOM        6
            1   N1a N    23.5489  -19.5003
            2   N1b N    22.3433  -18.8071
            3   C2c C    21.1262  -19.5003
            4   N1a N    19.9147  -18.8071
            5   N2a N    21.1262  -20.9038
            6   X   Cl   27.3332  -19.6130
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
///
ENTRY       D05480                      Drug
NAME        Pimecrolimus (JAN/USAN/INN);
            Elidel (TN)
FORMULA     C43H68ClNO11
EXACT_MASS  809.4481
MOL_WEIGHT  810.4531
CLASS       Immunological agent
             DG03129  Calcineurin inhibitor
REMARK      ATC code: D11AH02
            Product: D05480<US>
EFFICACY    Immunosuppressant, Calcineurin inhibitor
  DISEASE   Atopic dermatitis [DS:H01358]
COMMENT     Treatment of inflammatory skin disease
TARGET      PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
DBLINKS     CAS: 137071-32-0
            PubChem: 47207149
            LigandBox: D05480
            NIKKAJI: J1.625.653F
ATOM        56
            1   C1y C    32.5631  -12.8796
            2   C1x C    33.7316  -13.5601
            3   C1y C    34.9330  -12.8730
            4   C1y C    34.9387  -11.4891
            5   C1x C    33.7710  -10.8085
            6   C1x C    32.5696  -11.4956
            7   C1y C    24.2303  -19.0941
            8   O2x O    24.2303  -17.7102
            9   C1z C    22.9847  -17.0182
            10  C5a C    24.2303  -14.9422
            11  C5a C    22.9847  -15.6342
            12  O6a O    26.5830  -14.9422
            13  C7a C    26.5830  -13.5582
            14  C1y C    25.4066  -12.8662
            15  N1y N    24.2303  -13.5582
            16  C1c C    25.4066  -19.7861
            17  C1c C    29.0050  -14.9422
            18  C1c C    29.0050  -13.5582
            19  O7a O    27.8286  -12.8662
            20  C1b C    30.1814  -17.0182
            21  C1c C    30.1814  -15.6342
            22  C2c C    29.0050  -19.0941
            23  C2b C    30.1814  -19.7861
            24  C1c C    31.4270  -19.0941
            25  C5a C    31.4270  -17.7102
            26  C1b C    27.8286  -19.7861
            27  O5a O    25.4066  -15.6342
            28  O5a O    21.8083  -14.9422
            29  C1x C    25.4066  -11.4822
            30  C1x C    24.2303  -10.7903
            31  C1x C    22.9847  -11.4822
            32  C1x C    22.9847  -12.8662
            33  C1y C    21.8083  -17.7102
            34  C1x C    21.8083  -19.0941
            35  C1y C    22.9847  -19.7861
            36  C1b C    25.4066  -21.1701
            37  C1c C    27.8738  -21.1701
            38  O2a O    26.6080  -19.0990
            39  O2a O    22.9677  -21.1700
            40  C1a C    20.6069  -17.0230
            41  C1a C    27.8036  -15.6293
            42  O1a O    31.3828  -14.9470
            43  C1a C    28.7855  -22.1699
            44  C1b C    32.6198  -19.7960
            45  O5a O    32.6198  -17.0083
            46  C1a C    29.0050  -17.7102
            47  C1a C    26.6034  -17.7104
            48  C1a C    21.7737  -21.8401
            49  C2c C    30.2064  -12.8711
            50  C1a C    33.8156  -19.1186
            51  C2b C    31.3812  -13.5559
            52  C1a C    30.2121  -11.4825
            53  X   Cl   36.1561  -10.7928
            54  O2a O    36.1428  -13.5785
            55  C1a C    37.3451  -12.8911
            56  O1a O    23.1247  -18.4182
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9    10  11 1
            10    9  11 1
            11   12  13 2
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15    7  16 1
            16   17  18 1
            17   18  19 1
            18   13  19 1
            19   20  21 1
            20   17  21 1
            21   22  23 2
            22   23  24 1
            23   24  25 1
            24   20  25 1
            25   26  22 1
            26   10  27 2
            27   11  28 2
            28   14  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   15  32 1
            33    9  33 1
            34   33  34 1
            35   34  35 1
            36   35   7 1
            37   16  36 1
            38   37  26 1
            39   36  37 1
            40   16  38 1 #Up
            41   35  39 1 #Up
            42   33  40 1 #Up
            43   17  41 1 #Up
            44   21  42 1 #Up
            45   37  43 1 #Down
            46   24  44 1 #Down
            47   25  45 2
            48   22  46 1
            49   38  47 1
            50   39  48 1
            51   18  49 1
            52   44  50 1
            53   49  51 2
            54   49  52 1
            55    1  51 1
            56    4  53 1 #Down
            57    3  54 1 #Down
            58   54  55 1
            59    9  56 1 #Up
///
ENTRY       D05481                      Drug
NAME        Pimetine hydrochloride (USAN)
FORMULA     C16H26N2. 2HCl
EXACT_MASS  318.163
MOL_WEIGHT  319.3129
EFFICACY    Antihyperlipidemic (hyperlipoproteinemia)
COMMENT     Antihyperlipoproteinemic
DBLINKS     CAS: 4991-68-8
            PubChem: 47207150
            LigandBox: D05481
            NIKKAJI: J244.702I
ATOM        20
            1   C8x C    20.0900  -17.9900
            2   C8x C    20.0900  -19.3900
            3   C8x C    21.2800  -20.0900
            4   C8x C    22.5400  -19.3900
            5   C8y C    22.5400  -17.9900
            6   C8x C    21.2800  -17.2900
            7   C1x C    24.9200  -19.3900
            8   C1y C    24.9200  -17.9900
            9   C1b C    23.7300  -17.2900
            10  C1x C    26.1800  -20.0900
            11  N1y N    27.3700  -19.3900
            12  C1x C    27.3700  -17.9900
            13  C1x C    26.1800  -17.2900
            14  C1b C    28.5600  -20.0900
            15  C1b C    29.8200  -19.3900
            16  N1c N    30.9400  -20.0900
            17  C1a C    32.2000  -19.3900
            18  C1a C    30.9400  -21.4900
            19  X   Cl   36.7500  -19.2500
            20  X   Cl   36.7500  -19.2500
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
BRACKET     1    34.7200  -19.9500   34.7200  -18.4100
            1    37.7300  -18.4100   37.7300  -19.9500
            1  2
  ORIGINAL  1   19
  REPEAT    1   20
///
ENTRY       D05482                      Drug
NAME        Pinacidil (USAN);
            Pinacidil hydrate;
            Pindac (TN)
FORMULA     C13H19N5. H2O
EXACT_MASS  263.1746
MOL_WEIGHT  263.3387
CLASS       Cardiovascular agent
             DG01583  ATP-sensitive potassium channel opener
REMARK      Same as: C13729
            ATC code: C02DG01
EFFICACY    Antihypertensive, ATP-sensitive potassium channel opener
COMMENT     Guanidine derivative
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
            ABCC9(SUR2)/KCNJ11(KIR6.2) [HSA:10060 3767] [KO:K05033 K05004]
INTERACTION  
DBLINKS     CAS: 85371-64-8
            PubChem: 47207151
            ChEBI: 34923
            LigandBox: D05482
            NIKKAJI: J2.194.149B J386.145G
ATOM        19
            1   C8y C    20.7002  -18.7440
            2   N2b N    21.9108  -18.0431
            3   C2c C    23.1215  -18.7440
            4   N1b N    24.3321  -18.0431
            5   C1c C    25.5427  -18.7440
            6   C1d C    26.7532  -18.0431
            7   C8x C    19.4879  -18.0460
            8   C8x C    18.2772  -18.7469
            9   N5x N    18.2789  -20.1458
            10  C8x C    19.4913  -20.8438
            11  C8x C    20.7019  -20.1429
            12  N1b N    23.1215  -20.1458
            13  C1a C    25.5427  -20.1458
            14  C1a C    26.0453  -16.8253
            15  C1a C    27.4470  -19.2537
            16  C1a C    27.9729  -17.3522
            17  C3b C    21.9037  -20.8395
            18  N3a N    20.6861  -21.5335
            19  O0  O    32.2860  -19.4520
BOND        18
            1     7   8 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11   1 1
            6     3  12 1
            7     5   6 1
            8     5  13 1
            9     2   3 2
            10    6  14 1
            11    6  15 1
            12    3   4 1
            13    6  16 1
            14    1   2 1
            15   12  17 1
            16    4   5 1
            17   17  18 3
            18    1   7 2
///
ENTRY       D05483                      Drug
NAME        Pinadoline (USAN)
FORMULA     C19H19Cl2N3O3
EXACT_MASS  407.0803
MOL_WEIGHT  408.2785
EFFICACY    Analgesic
DBLINKS     CAS: 38955-22-5
            PubChem: 47207152
            ChEBI: 177496
            LigandBox: D05483
            NIKKAJI: J32.505H
ATOM        27
            1   C1x C    19.6634  -10.3694
            2   C8y C    18.8213   -9.2598
            3   C8y C    19.1565   -7.9030
            4   O2x O    20.4175   -7.3249
            5   N1y N    21.0692  -10.3946
            6   C8y C    21.6711   -7.9472
            7   C8y C    21.9576   -9.3159
            8   C8x C    18.1494   -6.9346
            9   C8x C    16.8074   -7.3227
            10  C8x C    16.4722   -8.6795
            11  C8x C    17.4793   -9.6476
            12  C8x C    23.2888   -9.7530
            13  C8y C    24.3330   -8.8186
            14  C8x C    24.0466   -7.4499
            15  C8x C    22.7152   -7.0128
            16  X   Cl   25.6878   -9.2637
            17  O5a O    21.0257  -12.8191
            18  C5a C    21.7473  -11.6194
            19  N1b N    23.1698  -11.6449
            20  N1b N    23.8375  -12.8506
            21  C5a C    25.2700  -12.8756
            22  C1b C    25.9890  -11.6787
            23  O5a O    25.9507  -14.1034
            24  C1b C    27.3699  -11.7029
            25  C1b C    28.0968  -10.4935
            26  C1b C    29.4699  -10.5177
            27  X   Cl   30.1991   -9.3048
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   13  16 1
            19   17  18 2
            20    5  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D05484                      Drug
NAME        Pipazethate (USAN);
            Pipazetate (INN)
FORMULA     C21H25N3O3S
EXACT_MASS  399.1617
MOL_WEIGHT  399.5065
REMARK      ATC code: R05DB11
EFFICACY    Antitussive
DBLINKS     CAS: 2167-85-3
            PubChem: 47207153
            LigandBox: D05484
            NIKKAJI: J7.345H
ATOM        28
            1   C8y C    29.1239  -23.1899
            2   C8y C    29.1239  -21.7734
            3   S2x S    30.3278  -23.8980
            4   C8y C    31.5318  -23.1899
            5   C8y C    31.5318  -21.7734
            6   N4y N    30.3278  -21.1360
            7   C8x C    32.7356  -23.8980
            8   C8x C    33.9396  -23.1899
            9   C8x C    33.9396  -21.7734
            10  N5x N    32.7356  -21.1360
            11  C7a C    30.3278  -19.7197
            12  O7a O    31.5318  -19.0115
            13  O6a O    29.1118  -19.0242
            14  C8x C    27.9114  -21.0734
            15  C8x C    26.6990  -21.7734
            16  C8x C    26.6990  -23.1899
            17  C8x C    27.9114  -23.8899
            18  C1b C    32.7347  -19.7000
            19  C1b C    33.9765  -18.9772
            20  O2a O    35.1683  -19.6598
            21  C1b C    36.3527  -18.9704
            22  C1b C    37.5502  -19.6564
            23  N1y N    38.7317  -18.9688
            24  C1x C    39.9306  -19.6556
            25  C1x C    41.1407  -18.9516
            26  C1x C    41.1360  -17.5516
            27  C1x C    39.9372  -16.8648
            28  C1x C    38.7271  -17.5688
BOND        31
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   11  13 2
            15    2  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    1  17 2
            20   12  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
///
ENTRY       D05485                      Drug
NAME        Piperamide maleate (USAN)
FORMULA     C17H28N4O. (C4H4O4)2
EXACT_MASS  536.2482
MOL_WEIGHT  536.5747
EFFICACY    Anthelmintic
DBLINKS     CAS: 1252-69-3
            PubChem: 47207154
            LigandBox: D05485
ATOM        38
            1   C8x C    24.6034  -17.1802
            2   C8y C    24.6034  -15.7778
            3   C8x C    23.4114  -15.0766
            4   C8x C    22.1492  -15.7778
            5   C8y C    22.1492  -17.1802
            6   C8x C    23.4114  -17.8814
            7   N1y N    20.9572  -17.8814
            8   C1x C    19.7652  -17.1802
            9   C1x C    18.5030  -17.8814
            10  N1y N    18.5030  -19.2837
            11  C1x C    19.6950  -19.9849
            12  C1x C    20.9572  -19.2837
            13  N1b N    25.8207  -15.0815
            14  C5a C    27.0112  -15.7755
            15  C1a C    28.2096  -15.0901
            16  O5a O    27.0055  -17.1801
            17  C1b C    17.2856  -19.9800
            18  C1b C    16.0952  -19.2860
            19  C1b C    14.8968  -19.9714
            20  N1c N    13.7136  -19.2818
            21  C1a C    12.5115  -19.9694
            22  C1a C    13.7193  -17.8815
            23  C6a C    28.7885  -20.7762
            24  C2b C    28.1134  -19.6115
            25  O6a O    28.1889  -22.0164
            26  O6a O    30.1391  -20.7699
            27  C2b C    26.4965  -19.6177
            28  C6a C    25.8275  -20.7885
            29  O6a O    24.4769  -20.7885
            30  O6a O    26.5090  -22.0225
            31  C6a C    28.7885  -20.7762
            32  C2b C    28.1134  -19.6115
            33  C2b C    26.4965  -19.6177
            34  C6a C    25.8275  -20.7885
            35  O6a O    24.4769  -20.7885
            36  O6a O    26.5090  -22.0225
            37  O6a O    28.1889  -22.0164
            38  O6a O    30.1391  -20.7699
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   23  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 2
            28   27  28 1
            29   28  29 1
            30   28  30 2
            31   31  32 1
            32   31  37 1
            33   31  38 2
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   34  36 2
BRACKET     1    23.0300  -23.0300   23.0300  -19.0400
            1    30.8000  -19.0400   30.8000  -23.0300
            1  2
  ORIGINAL  1   23  24  27  28  29  30  25  26
  REPEAT    1   31  32  33  34  35  36  37  38
///
ENTRY       D05486                      Drug
NAME        Piperazine edetate calcium (USAN/INN)
FORMULA     C10H14N2O8. C4H10N2. Ca
EXACT_MASS  416.122
MOL_WEIGHT  416.4404
REMARK      ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 12002-30-1
            PubChem: 47207155
            LigandBox: D05486
ATOM        27
            1   O6a O    16.3607  -19.5367 #-
            2   C6a C    17.5716  -18.8356
            3   C1b C    18.7825  -19.5296
            4   N1c N    19.9934  -18.8285
            5   C1b C    21.2043  -19.5226
            6   C1b C    22.4153  -18.8215
            7   N1c N    23.6262  -19.5154
            8   C1b C    24.8371  -18.8144
            9   C6a C    26.0480  -19.5083
            10  O6a O    27.2589  -18.8073 #-
            11  O6a O    17.5685  -17.4335
            12  C1b C    19.9904  -17.4264
            13  C1b C    23.6292  -20.9176
            14  O6a O    26.0511  -20.9104
            15  C6a C    21.2032  -16.7228
            16  O6a O    21.2001  -15.3206
            17  O6a O    22.4190  -17.4211
            18  C6a C    22.4166  -21.6213
            19  O6a O    22.4197  -23.0235
            20  O6a O    21.2008  -20.9228
            21  Z   Ca   12.8298  -19.5367 #2+
            22  C1x C     8.2019  -18.6417
            23  C1x C     8.2019  -20.0387
            24  N1x N     9.4183  -17.9433
            25  N1x N     9.4183  -20.7429
            26  C1x C    10.6288  -18.6417
            27  C1x C    10.6288  -20.0387
BOND        25
            1     2  11 2
            2     4  12 1
            3     4   5 1
            4     7  13 1
            5     9  14 2
            6     5   6 1
            7    12  15 1
            8     1   2 1
            9    15  16 2
            10    6   7 1
            11   15  17 1
            12   13  18 1
            13    7   8 1
            14   18  19 2
            15    2   3 1
            16   18  20 1
            17    8   9 1
            18    9  10 1
            19    3   4 1
            20   22  23 1
            21   22  24 1
            22   23  25 1
            23   24  26 1
            24   25  27 1
            25   26  27 1
///
ENTRY       D05487                      Drug
NAME        Piposulfan (USAN/INN);
            Ancyte (TN)
FORMULA     C12H22N2O8S2
EXACT_MASS  386.0818
MOL_WEIGHT  386.4417
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01721  Methanesulfonate derivative
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 2608-24-4
            PubChem: 47207156
            LigandBox: D05487
            NIKKAJI: J7.628G
ATOM        24
            1   C1x C    17.3600  -16.8700
            2   N1y N    17.3600  -15.4700
            3   C1x C    18.5500  -14.7700
            4   C1x C    19.8100  -15.4700
            5   N1y N    19.8100  -16.8700
            6   C1x C    18.5500  -17.5700
            7   C5a C    16.1700  -14.7700
            8   C5a C    21.0000  -17.5700
            9   C1b C    22.2600  -16.8700
            10  C1b C    14.9100  -15.4700
            11  O5a O    16.1700  -13.3700
            12  O5a O    21.0000  -18.9700
            13  C1b C    23.4500  -17.5700
            14  O2a O    24.6400  -16.8700
            15  S4a S    25.8300  -16.1700
            16  C1a C    27.0900  -15.4700
            17  C1b C    13.7200  -14.7700
            18  O2a O    12.5300  -15.4700
            19  S4a S    11.3400  -16.1700
            20  C1a C    10.1500  -16.8700
            21  O3c O    12.0400  -17.3600
            22  O3c O    10.6400  -14.9800
            23  O3c O    26.5300  -17.4300
            24  O3c O    25.1300  -14.9800
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    7  10 1
            11    7  11 2
            12    8  12 2
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   19  22 2
            23   15  23 2
            24   15  24 2
///
ENTRY       D05488                      Drug
NAME        Pipoxolan hydrochloride (USAN);
            Rowapraxin (TN)
FORMULA     C22H25NO3. HCl
EXACT_MASS  387.1601
MOL_WEIGHT  387.8997
REMARK      Chemical structure group: DG02898
EFFICACY    Muscle relaxant
DBLINKS     CAS: 18174-58-8
            PubChem: 47207157
            LigandBox: D05488
ATOM        27
            1   C8x C     7.0000  -18.6200
            2   C8x C     7.0000  -20.0200
            3   C8x C     8.2124  -20.7200
            4   C8x C     9.4249  -20.0200
            5   C8y C     9.4249  -18.6200
            6   C8x C     8.2124  -17.9200
            7   C8x C    11.8497  -20.0200
            8   C8y C    11.8497  -18.6200
            9   C1z C    10.6373  -17.9200
            10  C8x C    13.0622  -20.7200
            11  C8x C    14.2746  -20.0200
            12  C8x C    14.2746  -18.6200
            13  C8x C    13.0622  -17.9200
            14  O2x O    11.7709  -17.0987
            15  C1y C    11.3397  -15.7667
            16  O7x O     9.9397  -15.7651
            17  C7x C     9.5056  -17.0961
            18  O6a O     8.1056  -17.0961
            19  C1b C    12.1720  -14.6241
            20  C1b C    13.5727  -14.6329
            21  N1y N    14.2835  -13.4196
            22  C1x C    15.6800  -13.4285
            23  C1x C    16.3877  -12.2205
            24  C1x C    15.6954  -11.0036
            25  C1x C    14.2989  -10.9948
            26  C1x C    13.5912  -12.2027
            27  X   Cl   17.2900  -17.4300
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   17  18 2
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
///
ENTRY       D05489                      Drug
NAME        Piprozolin (USAN/INN);
            Probkin (TN)
FORMULA     C14H22N2O3S
EXACT_MASS  298.1351
MOL_WEIGHT  298.4011
REMARK      ATC code: A05AX01
EFFICACY    Choleretic
DBLINKS     CAS: 17243-64-0
            PubChem: 47207158
            LigandBox: D05489
            NIKKAJI: J9.090E
ATOM        20
            1   N1y N    14.1617  -17.7202
            2   C5x C    15.5085  -18.1025
            3   C1y C    16.2882  -16.9397
            4   S2x S    15.4233  -15.8388
            5   C2y C    14.1091  -16.3212
            6   O5x O    15.9909  -19.4168
            7   N1y N    17.6882  -16.9397
            8   C1x C    18.3936  -18.1618
            9   C1x C    19.7936  -18.1619
            10  C1x C    20.4937  -16.9496
            11  C1x C    19.7883  -15.7275
            12  C1x C    18.3883  -15.7274
            13  C2b C    12.8712  -15.6673
            14  C7a C    11.6859  -16.4123
            15  C1b C    12.9764  -18.4653
            16  C1a C    12.9755  -19.8767
            17  O7a O    10.4381  -15.7534
            18  O6a O    11.6675  -17.7792
            19  C1b C     9.2487  -16.5013
            20  C1a C     8.0117  -15.8482
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 2
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    5  13 2
            15   13  14 1
            16    1  15 1
            17   15  16 1
            18   14  17 1
            19   14  18 2
            20   17  19 1
            21   19  20 1
///
ENTRY       D05490                      Drug
NAME        Piquizil hydrochloride (USAN)
FORMULA     C19H26N4O4. HCl
EXACT_MASS  410.1721
MOL_WEIGHT  410.8951
EFFICACY    Bronchodilator
DBLINKS     CAS: 23256-26-0
            PubChem: 47207159
            LigandBox: D05490
            NIKKAJI: J244.541G
ATOM        28
            1   N5x N    30.8000  -21.5600
            2   C8y C    30.8000  -20.1600
            3   C8x C    29.5400  -22.2600
            4   C8y C    29.5400  -19.4600
            5   N5x N    28.3500  -21.5600
            6   C8y C    28.3500  -20.1600
            7   N1y N    27.1600  -19.4600
            8   C1x C    27.1600  -18.0600
            9   C1x C    25.9000  -20.1600
            10  C1x C    25.9000  -17.3600
            11  C1x C    24.7100  -19.4600
            12  N1y N    24.7100  -18.0600
            13  C7a C    23.5200  -17.3600
            14  O7a O    22.2600  -18.0600
            15  O6a O    23.5200  -15.9600
            16  C1b C    21.0700  -17.3600
            17  C1c C    19.8800  -18.0600
            18  C1a C    18.6900  -17.3600
            19  C1a C    19.8800  -19.4600
            20  C8x C    31.9900  -19.4600
            21  C8y C    31.9900  -18.0600
            22  C8y C    30.7300  -17.3600
            23  C8x C    29.5400  -18.0600
            24  O2a O    30.6600  -15.9600
            25  O2a O    33.1800  -17.2900
            26  C1a C    31.8500  -15.2600
            27  C1a C    33.1800  -15.8900
            28  X   Cl   37.5200  -20.3700
BOND        29
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15    5   6 1
            16   11  12 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21    2  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    4  23 1
            26   22  24 1
            27   21  25 1
            28   24  26 1
            29   25  27 1
///
ENTRY       D05491                      Drug
NAME        Pirandamine hydrochloride (USAN)
FORMULA     C17H23NO. HCl
EXACT_MASS  293.1546
MOL_WEIGHT  293.8316
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
EFFICACY    Antidepressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 42408-78-6
            PubChem: 47207160
            LigandBox: D05491
            NIKKAJI: J244.479H
ATOM        20
            1   C8y C    16.7300  -16.8700
            2   C2y C    18.1300  -16.8700
            3   C2y C    18.5626  -15.5385
            4   C1x C    17.4300  -14.7156
            5   C8y C    16.2974  -15.5385
            6   C8x C    14.9280  -15.2474
            7   C8x C    13.9912  -16.2878
            8   C8x C    14.4238  -17.6193
            9   C8x C    15.7932  -17.9104
            10  C1x C    19.0668  -17.9104
            11  C1x C    20.4362  -17.6193
            12  O2x O    20.8688  -16.2878
            13  C1z C    19.9320  -15.2474
            14  C1b C    21.1445  -14.5474
            15  C1a C    19.2320  -14.0350
            16  C1b C    22.3590  -15.2486
            17  N1c N    23.5447  -14.5639
            18  C1a C    24.7369  -15.2522
            19  C1a C    23.5447  -13.1602
            20  X   Cl   26.0400  -17.5700
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  13 1
            16   13  14 1
            17   13  15 1
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
///
ENTRY       D05492                      Drug
NAME        Pirazmonam sodium (USAN)
FORMULA     C22H22N10O12S2. 2Na
EXACT_MASS  728.0655
MOL_WEIGHT  728.5794
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
EFFICACY    Antibacterial
COMMENT     beta-Lactam, monobactam
TARGET      penicillin binding protein
DBLINKS     CAS: 104393-00-2
            PubChem: 47207161
            LigandBox: D05492
ATOM        48
            1   Z   Na   19.7242  -31.5577 #+
            2   Z   Na   35.3773  -41.3137 #+
            3   C2c C    14.7700  -36.3300
            4   C5a C    15.9600  -37.0300
            5   C8y C    13.5100  -37.0300
            6   N1b N    17.1500  -36.3300
            7   O5a O    15.9600  -38.4300
            8   C1y C    18.3400  -37.0300
            9   N2b N    14.7700  -34.8600
            10  O2a O    15.9600  -34.1600
            11  C1d C    15.9600  -32.7600
            12  C8x C    12.3900  -36.1900
            13  S2x S    11.2700  -37.0300
            14  C8y C    11.6900  -38.3600
            15  N5x N    13.0900  -38.3600
            16  N1a N    10.8500  -39.4800
            17  C5x C    18.3400  -38.4300
            18  N1y N    19.7400  -38.4300
            19  C1x C    19.7400  -37.0300
            20  O5x O    17.3600  -39.4100
            21  C5a C    20.9300  -39.1300
            22  N1b N    22.1200  -38.4300
            23  C6a C    17.3600  -32.7600
            24  C1a C    14.5600  -32.7600
            25  C1a C    15.9600  -31.3600
            26  O6a O    18.0600  -33.9500
            27  O6a O    18.0600  -31.5700 #-
            28  O5a O    20.9300  -40.5300
            29  S4a S    23.3100  -39.1300
            30  N1y N    24.5000  -38.4300
            31  O3c O    22.1200  -39.8300
            32  O3c O    24.5700  -39.8300
            33  C5x C    25.6200  -39.2700
            34  N1y N    26.7400  -38.4300
            35  C1x C    26.3200  -37.1000
            36  C1x C    24.9200  -37.1000
            37  O5x O    25.6200  -40.6700
            38  N1b N    27.9300  -39.1300
            39  C5a C    29.1200  -38.4300
            40  C8y C    30.3100  -39.1300
            41  O5a O    29.1200  -37.0300
            42  C8x C    30.2986  -40.5300
            43  C8y C    31.5053  -41.2398
            44  C8y C    32.7234  -40.5497
            45  C8x C    32.6648  -39.1497
            46  N4x N    31.5281  -38.4399
            47  O5x O    31.4940  -42.6300
            48  O1a O    33.9136  -41.2103 #-
BOND        49
            1     3   4 1
            2     3   5 1
            3     4   6 1
            4     4   7 2
            5     8   6 1
            6     3   9 2
            7     9  10 1
            8    10  11 1
            9     5  12 2
            10   12  13 1
            11   13  14 1
            12   14  15 2
            13    5  15 1
            14   14  16 1
            15    8  17 1
            16   17  18 1
            17   18  19 1
            18    8  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   11  23 1
            23   11  24 1
            24   11  25 1
            25   23  26 2
            26   23  27 1
            27   21  28 2
            28   22  29 1
            29   29  30 1
            30   29  31 2
            31   29  32 2
            32   30  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   30  36 1
            37   33  37 2
            38   34  38 1
            39   38  39 1
            40   39  40 1
            41   39  41 2
            42   40  42 2
            43   42  43 1
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   40  46 1
            48   43  47 2
            49   44  48 1
///
ENTRY       D05493                      Drug
NAME        Pirazolac (USAN/INN)
FORMULA     C17H12ClFN2O2
EXACT_MASS  330.0571
MOL_WEIGHT  330.7408
EFFICACY    Anti-inflammatory, Antirheumatic
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
DBLINKS     CAS: 71002-09-0
            PubChem: 47207162
            LigandBox: D05493
            NIKKAJI: J19.084E
ATOM        23
            1   C8y C     5.6700  -11.4800
            2   C8y C     7.0700  -11.4800
            3   C8x C     7.5026  -10.1485
            4   N4y N     6.3700   -9.3256
            5   N5x N     5.2374  -10.1485
            6   C8y C     6.3700   -7.9100
            7   C8x C     7.5824   -7.2100
            8   C8x C     7.5824   -5.8100
            9   C8y C     6.3700   -5.1100
            10  C8x C     5.1576   -5.8100
            11  C8x C     5.1576   -7.2100
            12  C8y C     7.8929  -12.6126
            13  X   F     6.3700   -3.7100
            14  C8x C     7.1970  -13.8048
            15  C8x C     7.8930  -15.0196
            16  C8y C     9.2930  -15.0241
            17  C8x C     9.9877  -13.8300
            18  C8x C     9.2916  -12.6153
            19  X   Cl   10.0043  -16.2657
            20  C1b C     4.8471  -12.6126
            21  C6a C     3.4366  -12.6045
            22  O6a O     2.7299  -13.8124
            23  O6a O     2.7400  -11.3818
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    2  12 1
            14    9  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22    1  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
///
ENTRY       D05494                      Drug
NAME        Pirbenicillin sodium (USAN)
FORMULA     C24H25N6O5S. Na
EXACT_MASS  532.1505
MOL_WEIGHT  532.5473
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin, Semisynthetic penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 55162-26-0
            PubChem: 47207163
            LigandBox: D05494
            NIKKAJI: J13.353A
ATOM        37
            1   C1y C    29.1128  -20.3774
            2   C5x C    29.1128  -21.7800
            3   N1y N    30.5155  -21.7800
            4   C1y C    30.5155  -20.3774
            5   C1y C    31.8496  -22.2136
            6   C1z C    32.6738  -21.0788
            7   S2x S    31.8496  -19.9438
            8   C1a C    33.6657  -22.0706
            9   C1a C    33.6657  -20.0869
            10  C6a C    32.2792  -23.5358
            11  O6a O    33.6817  -23.5358 #-
            12  O6a O    31.4520  -24.6741
            13  N1b N    27.9009  -19.6778
            14  C5a C    26.6889  -20.3774
            15  O5x O    27.9009  -22.4797
            16  C1c C    25.4604  -19.6681
            17  N1b N    24.2625  -20.3598
            18  O5a O    26.6888  -21.7703
            19  C5a C    23.0773  -19.6755
            20  C1b C    21.8856  -20.3635
            21  C8y C    25.4604  -18.2721
            22  C8x C    26.6876  -17.5636
            23  C8x C    26.6875  -16.1641
            24  C8x C    25.4755  -15.4646
            25  C8x C    24.2484  -16.1732
            26  C8x C    24.2485  -17.5726
            27  N1b N    20.6971  -19.6774
            28  C2c C    19.4852  -20.3770
            29  N2a N    19.4852  -21.7763
            30  O5a O    23.0771  -18.2632
            31  C8y C    18.2442  -19.6605
            32  C8x C    18.2442  -18.2633
            33  C8x C    17.0330  -17.5639
            34  N5x N    15.8218  -18.2631
            35  C8x C    15.8217  -19.6604
            36  C8x C    17.0329  -20.3597
            37  Z   Na   35.2574  -23.5769 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   19  20 1
            22   16  21 1 #Down
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   20  27 1
            30   27  28 1
            31   28  29 2
            32   19  30 2
            33   28  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
///
ENTRY       D05495                      Drug
NAME        Pirenperone (USAN/INN)
FORMULA     C23H24FN3O2
EXACT_MASS  393.1853
MOL_WEIGHT  393.454
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
EFFICACY    Tranquilizer
COMMENT     Butyrophenone derivative
INTERACTION  
DBLINKS     CAS: 75444-65-4
            PubChem: 47207164
            LigandBox: D05495
            NIKKAJI: J11.309C
ATOM        29
            1   C8x C    35.3500  -20.9300
            2   C8x C    35.3500  -19.5300
            3   C8x C    34.0900  -18.8300
            4   N4y N    32.9000  -19.5300
            5   C8y C    32.9000  -20.9300
            6   C8x C    34.0900  -21.6300
            7   C8y C    31.7100  -18.8300
            8   C8y C    30.4500  -19.5300
            9   C8y C    30.4500  -20.9300
            10  N5x N    31.7100  -21.6300
            11  O5x O    31.7100  -17.3600
            12  C1a C    29.2600  -21.5600
            13  C1b C    29.2600  -18.8300
            14  C1b C    28.0700  -19.4600
            15  N1y N    26.8800  -18.8300
            16  C1x C    26.8800  -17.3600
            17  C1x C    25.6900  -16.6600
            18  C1y C    24.5000  -17.3600
            19  C1x C    24.5000  -18.8300
            20  C1x C    25.6900  -19.5300
            21  C5a C    23.2400  -16.6600
            22  C8y C    22.0500  -17.3600
            23  C8x C    22.0500  -18.8300
            24  C8x C    20.7900  -16.6600
            25  C8x C    19.6000  -17.3600
            26  C8y C    19.6000  -18.8300
            27  C8x C    20.7900  -19.5300
            28  O5a O    23.2400  -15.2600
            29  X   F    18.4100  -19.4600
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    7  11 2
            13    9  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   23  27 2
            31   21  28 2
            32   26  29 1
///
ENTRY       D05496                      Drug
NAME        Piridicillin sodium (USAN)
FORMULA     C32H34N5O11S2. Na
EXACT_MASS  751.1594
MOL_WEIGHT  751.759
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 69402-03-5
            PubChem: 47207165
            LigandBox: D05496
            NIKKAJI: J19.079I
ATOM        51
            1   C1y C    22.8130   -8.6176
            2   C5x C    22.8130  -10.0202
            3   N1y N    24.2157  -10.0202
            4   C1y C    24.2157   -8.6176
            5   C1y C    25.5498  -10.4538
            6   C1z C    26.3740   -9.3190
            7   S2x S    25.5498   -8.1839
            8   C1a C    27.3660  -10.3108
            9   C1a C    27.3660   -8.3271
            10  C6a C    25.9794  -11.7760
            11  O6a O    27.3820  -11.7760 #-
            12  O6a O    25.1522  -12.9143
            13  N1b N    21.6011   -7.9179
            14  C5a C    20.3891   -8.6176
            15  O5x O    21.6011  -10.7199
            16  C1c C    19.1606   -7.9082
            17  N1b N    17.9627   -8.6000
            18  O5a O    20.3890  -10.0105
            19  C5a C    16.7775   -7.9156
            20  C8y C    15.5858   -8.6037
            21  C8y C    19.1606   -6.5122
            22  C8x C    20.3878   -5.8037
            23  C8x C    20.3877   -4.4042
            24  C8y C    19.1757   -3.7047
            25  C8x C    17.9486   -4.4133
            26  C8x C    17.9487   -5.8127
            27  O5a O    16.7773   -6.5033
            28  O1a O    19.1755   -2.3100
            29  C8x C    14.3943   -7.9156
            30  C8x C    13.1818   -8.6155
            31  C8y C    13.1817  -10.0155
            32  N4x N    14.3731  -10.7035
            33  C8y C    15.5856  -10.0037
            34  O5x O    16.8189  -10.7160
            35  C8y C    11.9555  -10.7235
            36  C8x C    10.7482  -10.0265
            37  C8x C     9.5358  -10.7264
            38  C8y C     9.5357  -12.1264
            39  C8x C    10.7430  -12.8235
            40  C8x C    11.9554  -12.1235
            41  S4a S     8.3188  -12.8291
            42  N1c N     7.1066  -12.1293
            43  C1b C     7.1061  -10.7104
            44  C1b C     5.8935  -10.0108
            45  O1a O     4.6813  -10.7112
            46  C1b C     4.6818  -12.1301
            47  C1b C     5.8944  -12.8297
            48  O1a O     3.4844  -12.8218
            49  O3c O     7.3288  -13.8190
            50  O3c O     9.3087  -13.8190
            51  Z   Na   28.9577  -11.8171 #+
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   19  20 1
            22   16  21 1 #Down
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   19  27 2
            30   24  28 1
            31   20  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 1
            36   20  33 1
            37   33  34 2
            38   31  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   38  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   46  47 1
            51   42  47 1
            52   46  48 1
            53   41  49 2
            54   41  50 2
///
ENTRY       D05497                      Drug
NAME        Piridronate sodium (USAN)
FORMULA     C7H10NO6P2. Na
EXACT_MASS  288.9881
MOL_WEIGHT  289.0947
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
EFFICACY    Antiresorptive
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 100188-33-8
            PubChem: 47207166
            LigandBox: D05497
ATOM        17
            1   N5x N    12.0400  -13.0200
            2   C8x C    12.0400  -14.4200
            3   C8x C    13.2524  -15.1200
            4   C8x C    14.4649  -14.4200
            5   C8x C    14.4649  -13.0200
            6   C8y C    13.2524  -12.3200
            7   C1b C    13.2524  -10.9202
            8   C1c C    14.4480  -10.2298
            9   P1b P    15.6352  -10.9152
            10  P1b P    14.4482   -8.6103
            11  O1c O    14.4482   -7.2103
            12  O1c O    15.8200   -8.6104 #-
            13  O1c O    13.0200   -8.6102
            14  O1c O    16.8476  -11.6152
            15  O1c O    14.9271  -12.1421
            16  O1c O    16.3266   -9.7173
            17  Z   Na   18.0600   -8.4700 #+
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14    9  14 1
            15    9  15 2
            16    9  16 1
///
ENTRY       D05498                      Drug
NAME        Piriprost (USAN/INN)
FORMULA     C26H35NO4
EXACT_MASS  425.2566
MOL_WEIGHT  425.5604
REMARK      Chemical structure group: DG02899
EFFICACY    Antiasthmatic, Arachidonate 5-lipoxygenase inhibitor
COMMENT     Prostaglandin derivative
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 79672-88-1
            PubChem: 47207167
            LigandBox: D05498
            NIKKAJI: J23.264E
ATOM        31
            1   C1x C    22.1200  -31.2200
            2   C1y C    22.8900  -32.4100
            3   C1y C    24.2200  -31.9900
            4   C8y C    24.2200  -30.5900
            5   C8y C    22.8900  -30.1000
            6   C2b C    25.4100  -32.6900
            7   C2b C    26.6000  -31.9900
            8   C1c C    27.7900  -32.6900
            9   C1b C    28.9800  -31.9900
            10  C1b C    30.1700  -32.6900
            11  C1b C    31.3600  -31.9900
            12  C1b C    32.5500  -32.6900
            13  C1a C    33.7400  -31.9900
            14  O1a O    27.7900  -34.0900
            15  O1a O    22.4000  -33.7400
            16  C8x C    25.1300  -29.4700
            17  C8y C    24.2900  -28.2800
            18  N4y N    22.8900  -28.7000
            19  C8y C    21.7700  -27.8600
            20  C8x C    21.7700  -26.4600
            21  C8x C    20.5800  -25.7600
            22  C8x C    19.3200  -26.4600
            23  C8x C    19.3200  -27.8600
            24  C8x C    20.5800  -28.5600
            25  C1b C    24.7800  -26.9500
            26  C1b C    25.9700  -26.2500
            27  C1b C    27.1600  -26.9500
            28  C1b C    28.3500  -26.2500
            29  C6a C    29.5400  -26.9500
            30  O6a O    30.7581  -26.2599
            31  O6a O    29.5286  -28.3500
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     3   6 1 #Up
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  14 1 #Down
            15    2  15 1 #Down
            16    4  16 1
            17   16  17 2
            18   17  18 1
            19    5  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   17  25 1
            28   26  27 1
            29   26  25 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
///
ENTRY       D05499                      Drug
NAME        Piriprost potassium (USAN)
FORMULA     C26H34NO4. K
EXACT_MASS  463.2125
MOL_WEIGHT  463.6508
REMARK      Chemical structure group: DG02899
EFFICACY    Antiasthmatic, Arachidonate 5-lipoxygenase inhibitor
COMMENT     Prostaglandin derivative
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 88851-62-1
            PubChem: 47207168
            LigandBox: D05499
ATOM        32
            1   Z   K    24.6402  -21.1401 #+
            2   C1x C    14.4200  -26.0400
            3   C1y C    15.1900  -27.2300
            4   C1y C    16.5200  -26.8100
            5   C8y C    16.5200  -25.4100
            6   C8y C    15.1900  -24.9200
            7   C2b C    17.7100  -27.5100
            8   C2b C    18.9000  -26.8100
            9   C1c C    20.0900  -27.5100
            10  C1b C    21.2800  -26.8100
            11  C1b C    22.4700  -27.5100
            12  C1b C    23.6600  -26.8100
            13  C1b C    24.8500  -27.5100
            14  C1a C    26.0400  -26.8100
            15  O1a O    20.0900  -28.9100
            16  O1a O    14.7000  -28.5600
            17  C8x C    17.4300  -24.2900
            18  C8y C    16.5900  -23.1000
            19  N4y N    15.1900  -23.5200
            20  C8y C    14.0700  -22.6800
            21  C8x C    14.0700  -21.2800
            22  C8x C    12.8800  -20.5800
            23  C8x C    11.6200  -21.2800
            24  C8x C    11.6200  -22.6800
            25  C8x C    12.8800  -23.3800
            26  C1b C    17.0800  -21.7700
            27  C1b C    18.2700  -21.0700
            28  C1b C    19.4600  -21.7700
            29  C1b C    20.6500  -21.0700
            30  C6a C    21.8400  -21.7700
            31  O6a O    23.0300  -21.0700 #-
            32  O6a O    21.8400  -23.1700
BOND        33
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     4   7 1 #Up
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  15 1 #Down
            15    3  16 1 #Down
            16    5  17 1
            17   17  18 2
            18   18  19 1
            19    6  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 1
            28   27  28 1
            29   27  26 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
///
ENTRY       D05500                      Drug
NAME        Piritrexim isethionate (USAN)
FORMULA     C17H19N5O2. C2H6O4S
EXACT_MASS  451.1526
MOL_WEIGHT  451.4967
EFFICACY    Antiproliferative, Antimetabolite
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
DBLINKS     CAS: 79483-69-5
            PubChem: 47207169
            LigandBox: D05500
ATOM        31
            1   C1b C    29.6800  -17.5000
            2   S4a S    31.0800  -17.5000
            3   O1d O    31.0100  -16.1000
            4   O1d O    32.4100  -17.5000
            5   O1d O    31.0100  -18.9000
            6   C1b C    28.9100  -16.2400
            7   O1a O    27.5100  -16.2400
            8   C8y C    18.4100  -16.5900
            9   C8x C    18.4100  -15.1900
            10  C8y C    19.6000  -17.2900
            11  C8y C    20.8600  -16.5900
            12  C8y C    20.8600  -15.1900
            13  N5x N    19.6000  -14.4900
            14  C8y C    22.0500  -17.2900
            15  N5x N    23.2400  -16.5900
            16  C8y C    23.2400  -15.1900
            17  N5x N    22.0500  -14.4900
            18  C1a C    19.6000  -18.6900
            19  N1a N    22.0500  -18.6900
            20  N1a N    24.5000  -14.4900
            21  C1b C    17.1947  -17.2851
            22  C8y C    16.0063  -16.5923
            23  C8x C    16.0121  -15.1901
            24  C8y C    14.8025  -14.4851
            25  C8x C    13.5872  -15.1801
            26  C8x C    13.5814  -16.5822
            27  C8y C    14.7909  -17.2873
            28  O2a O    14.7852  -18.6899
            29  C1a C    13.5584  -19.3915
            30  O2a O    14.7382  -13.0905
            31  C1a C    13.5199  -12.4598
BOND        32
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     1   6 1
            6     6   7 1
            7     8   9 1
            8     8  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12    9  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   10  18 1
            19   14  19 1
            20   16  20 1
            21    8  21 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   27  28 1
            30   28  29 1
            31   24  30 1
            32   30  31 1
///
ENTRY       D05501                      Drug
NAME        Pirlimycin hydrochloride (USAN);
            Pirlimycin hydrochloride hydrate (JAN)
FORMULA     C17H31ClN2O5S. HCl. H2O
EXACT_MASS  464.1515
MOL_WEIGHT  465.4327
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Chemical structure group: DG01577
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Lincosamide
TARGET      50S ribosomal subunit
DBLINKS     CAS: 77495-92-2
            PubChem: 47207170
            LigandBox: D05501
ATOM        28
            1   C1y C    23.4806  -20.2195
            2   C1y C    23.4806  -21.6243
            3   C1y C    24.7450  -22.3267
            4   C1y C    25.9391  -21.6243
            5   C1y C    25.9391  -20.2195
            6   O2x O    24.7450  -19.5171
            7   S2a S    27.1332  -19.5171
            8   C1a C    27.1332  -18.1122
            9   O1a O    27.1332  -22.3267
            10  O1a O    24.7450  -23.7316
            11  O1a O    22.2865  -22.3267
            12  C1c C    22.2865  -19.5171
            13  N1b N    21.0924  -20.2195
            14  C1c C    22.2865  -18.1122
            15  C1a C    23.4806  -17.4098
            16  C5a C    19.8983  -19.5171
            17  C1y C    18.6339  -20.2195
            18  O5a O    19.8983  -18.1122
            19  X   Cl   21.0924  -17.4098
            20  C1x C    17.4398  -19.5171
            21  C1y C    16.2457  -20.2195
            22  C1x C    16.2457  -21.6243
            23  C1x C    17.4398  -22.3267
            24  N1x N    18.6339  -21.6243
            25  C1b C    14.9813  -19.5171
            26  C1a C    13.7872  -20.2195
            27  X   Cl   31.0100  -20.5800
            28  O0  O    35.2100  -20.5800
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   13  16 1
            17   17  16 1
            18   16  18 2
            19   14  19 1 #Up
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   17  24 1
            26   21  25 1 #Up
            27   25  26 1
///
ENTRY       D05502                      Drug
NAME        Pirmagrel (USAN/INN);
            CGS 13080
FORMULA     C13H16N2O2
EXACT_MASS  232.1212
MOL_WEIGHT  232.2783
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
EFFICACY    Platelet aggregation inhibitor, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 85691-74-3
            PubChem: 47207171
            LigandBox: D05502
            NIKKAJI: J22.080I
ATOM        17
            1   C8x C     9.9400  -17.6400
            2   C8x C     9.9400  -19.0400
            3   C8y C    11.1524  -19.7400
            4   N4y N    12.3649  -19.0400
            5   C8y C    12.3649  -17.6400
            6   C8x C    11.1524  -16.9400
            7   C8x C    13.6964  -19.4726
            8   N5x N    14.5193  -18.3400
            9   C8x C    13.6964  -17.2074
            10  C1b C    11.1524  -21.1398
            11  C1b C     9.9232  -21.8497
            12  C1b C     8.7192  -21.1546
            13  C1b C     7.5363  -21.8377
            14  C1b C     6.3427  -21.1485
            15  C6a C     5.1545  -21.8346
            16  O6a O     3.9636  -21.1470
            17  O6a O     5.1544  -23.2398
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    3  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D05503                      Drug
NAME        Pirnabine (USAN)
FORMULA     C19H24O3
EXACT_MASS  300.1725
MOL_WEIGHT  300.3921
EFFICACY    Antiglaucoma
DBLINKS     CAS: 19825-63-9
            PubChem: 47207172
            LigandBox: D05503
            NIKKAJI: J243.785F
ATOM        22
            1   C8x C    21.1400  -21.4900
            2   C8y C    21.1400  -22.8900
            3   C8x C    19.9500  -23.5900
            4   C8y C    18.6900  -22.8900
            5   C8y C    18.6900  -21.4900
            6   C8y C    19.9500  -20.7900
            7   O2x O    17.5000  -23.5900
            8   C1z C    16.3100  -22.8900
            9   C2y C    16.3100  -21.4900
            10  C2y C    17.5000  -20.7900
            11  C1x C    15.0500  -20.7900
            12  C1x C    15.0500  -19.3900
            13  C1y C    16.3100  -18.6900
            14  C1x C    17.5000  -19.3900
            15  C1a C    22.3300  -23.5900
            16  O7a O    19.9500  -19.3900
            17  C7a C    21.1400  -18.6900
            18  C1a C    22.3300  -19.3900
            19  O6a O    21.1400  -17.2900
            20  C1a C    16.3100  -17.2900
            21  C1a C    15.0500  -23.5900
            22  C1a C    16.3100  -24.2900
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18    6  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   13  20 1
            23    8  21 1
            24    8  22 1
///
ENTRY       D05504                      Drug
NAME        Piroctone (USAN/INN)
FORMULA     C14H23NO2
EXACT_MASS  237.1729
MOL_WEIGHT  237.3379
REMARK      Chemical structure group: DG02900
EFFICACY    Antiseborrheic
DBLINKS     CAS: 50650-76-5
            PubChem: 47207173
            ChEBI: 59009
            LigandBox: D05504
            NIKKAJI: J10.219I
ATOM        17
            1   C8y C    10.6400  -15.9600
            2   C8x C    10.6400  -17.3600
            3   C8y C    11.8524  -18.0600
            4   C8x C    13.0649  -17.3600
            5   C8y C    13.0649  -15.9600
            6   N4y N    11.8524  -15.2600
            7   O1b O    11.8524  -13.8602
            8   O5x O     9.4276  -15.2600
            9   C1b C    14.2960  -15.2490
            10  C1c C    15.5012  -15.9447
            11  C1b C    16.6835  -15.2619
            12  C1d C    17.8775  -15.9512
            13  C1a C    15.5016  -17.3596
            14  C1a C    19.0729  -16.6415
            15  C1a C    18.5665  -14.7573
            16  C1a C    17.1671  -17.1821
            17  C1a C    11.8524  -19.4598
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     1   8 2
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   12  14 1
            15   12  15 1
            16   12  16 1
            17    3  17 1
///
ENTRY       D05505                      Drug
NAME        Piroctone olamine (USAN);
            Octopirox (TN)
FORMULA     C14H23NO2. C2H7NO
EXACT_MASS  298.2256
MOL_WEIGHT  298.421
REMARK      Chemical structure group: DG02900
EFFICACY    Antiseborrheic
DBLINKS     CAS: 68890-66-4
            PubChem: 47207174
            ChEBI: 59008
            LigandBox: D05505
            NIKKAJI: J334.415K
ATOM        21
            1   C8y C     3.7316   -6.6824
            2   C8x C     3.7316   -8.0852
            3   C8y C     4.9465   -8.7867
            4   C8x C     6.1614   -8.0852
            5   C8y C     6.1614   -6.6824
            6   N4y N     4.9465   -5.9810
            7   O1b O     4.9465   -4.5783
            8   O5x O     2.5167   -5.9810
            9   C1b C     7.3950   -5.9700
            10  C1c C     8.6027   -6.6671
            11  C1b C     9.7874   -5.9829
            12  C1d C    10.9838   -6.6736
            13  C1a C     8.6031   -8.0848
            14  C1a C    12.1816   -7.3653
            15  C1a C    11.6742   -5.4773
            16  C1a C    10.2719   -7.9070
            17  C1a C     4.9465  -10.1893
            18  C1b C    18.1770   -7.4902
            19  C1b C    16.9615   -6.7888
            20  N1a N    19.3867   -6.7888
            21  O1a O    15.7518   -7.4902
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     1   8 2
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   12  14 1
            15   12  15 1
            16   12  16 1
            17    3  17 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
///
ENTRY       D05506                      Drug
NAME        Pirodavir (USAN/INN)
FORMULA     C21H27N3O3
EXACT_MASS  369.2052
MOL_WEIGHT  369.4574
EFFICACY    Antiviral
DBLINKS     CAS: 124436-59-5
            PubChem: 47207175
            PDB-CCD: J77
            LigandBox: D05506
ATOM        27
            1   N5x N    17.3600  -16.8700
            2   C8y C    17.3600  -18.2700
            3   C8x C    18.5724  -18.9700
            4   C8x C    19.7849  -18.2700
            5   C8y C    19.7849  -16.8700
            6   N5x N    18.5724  -16.1700
            7   C1a C    21.0160  -16.1590
            8   N1y N    16.1476  -18.9700
            9   C1x C    14.9521  -18.2796
            10  C1x C    13.7396  -18.9795
            11  C1y C    13.7394  -20.3795
            12  C1x C    14.9349  -21.0699
            13  C1x C    16.1474  -20.3700
            14  C1b C    12.5166  -21.0854
            15  C1b C    11.3077  -20.3874
            16  O2a O    10.1270  -21.0690
            17  C8y C     8.9324  -20.3791
            18  C8x C     8.9324  -18.9703
            19  C8x C     7.7199  -18.2703
            20  C8y C     6.5075  -18.9702
            21  C8x C     6.5075  -20.3791
            22  C8x C     7.7199  -21.0791
            23  C7a C     5.2968  -18.2713
            24  O7a O     4.1024  -18.9610
            25  O6a O     5.2968  -16.8702
            26  C1b C     2.9146  -18.2752
            27  C1a C     1.7236  -18.9630
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
///
ENTRY       D05507                      Drug
NAME        Pirogliride tartrate (USAN)
FORMULA     C16H22N4. C4H6O6
EXACT_MASS  420.2009
MOL_WEIGHT  420.4595
EFFICACY    Antidiabetic
DBLINKS     CAS: 62625-19-8
            PubChem: 47207176
            LigandBox: D05507
            NIKKAJI: J245.014C
ATOM        30
            1   C8x C    22.7908  -18.0052
            2   C8x C    22.7908  -16.5993
            3   C8x C    23.9859  -15.8963
            4   C8x C    25.2512  -16.5993
            5   C8y C    25.2512  -18.0052
            6   C8x C    23.9859  -18.7082
            7   N2b N    26.4462  -18.7082
            8   C2c C    27.6413  -18.0052
            9   N2b N    28.8363  -18.7082
            10  N1y N    27.6413  -16.5993
            11  C1x C    28.7786  -15.7729
            12  C1x C    28.3442  -14.4358
            13  C1x C    26.9383  -14.4358
            14  C1x C    26.5039  -15.7729
            15  C2y C    30.0595  -18.0152
            16  C1x C    30.0595  -16.6152
            17  N1y N    31.3910  -18.4478
            18  C1x C    32.2139  -17.3152
            19  C1x C    31.3910  -16.1825
            20  C1a C    31.8305  -19.7986
            21  O6a O    35.2564  -17.3029
            22  C6a C    36.4740  -18.0058
            23  C1c C    37.6917  -17.3029
            24  C1c C    38.9092  -18.0058
            25  C6a C    40.1269  -17.3029
            26  O6a O    41.3444  -18.0058
            27  O6a O    36.4740  -19.4116
            28  O1a O    37.6917  -15.8968
            29  O1a O    38.9092  -19.4117
            30  O6a O    40.1269  -15.8971
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    9  15 2
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   16  19 1
            22   17  20 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 2
            29   23  28 1 #Down
            30   24  29 1 #Down
            31   25  30 2
///
ENTRY       D05508                      Drug
NAME        Pirolate (USAN/INN)
FORMULA     C16H15N3O5
EXACT_MASS  329.1012
MOL_WEIGHT  329.3074
EFFICACY    Antiasthmatic
COMMENT     leukotriene biosynthesis inhibitor
DBLINKS     CAS: 55149-05-8
            PubChem: 47207177
            LigandBox: D05508
            NIKKAJI: J11.457J
ATOM        24
            1   C8y C    14.5600  -18.0600
            2   C8y C    14.5600  -19.4600
            3   C8x C    15.7724  -20.1600
            4   C8y C    16.9849  -19.4600
            5   C8y C    16.9849  -18.0600
            6   C8x C    15.7724  -17.3600
            7   N5x N    18.1973  -20.1600
            8   C8y C    19.4097  -19.4600
            9   C8y C    19.4097  -18.0600
            10  C8x C    18.1973  -17.3600
            11  N4x N    20.6222  -20.1600
            12  C8y C    21.8346  -19.4600
            13  N5x N    21.8346  -18.0600
            14  C8y C    20.6222  -17.3600
            15  O5x O    20.6222  -15.9603
            16  O2a O    13.3476  -17.3600
            17  C1a C    12.1521  -18.0504
            18  O2a O    13.3476  -20.1600
            19  C1a C    12.1521  -19.4696
            20  C7a C    23.0511  -20.1623
            21  O7a O    24.2486  -19.4708
            22  O6a O    23.0511  -21.5598
            23  C1b C    25.4349  -20.1557
            24  C1a C    26.6267  -19.4674
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 1
            17   14  15 2
            18    1  16 1
            19   16  17 1
            20    2  18 1
            21   18  19 1
            22   12  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 1
///
ENTRY       D05509                      Drug
NAME        Pirolazamide (USAN/INN)
FORMULA     C23H29N3O
EXACT_MASS  363.2311
MOL_WEIGHT  363.4959
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 39186-49-7
            PubChem: 47207178
            LigandBox: D05509
            NIKKAJI: J15.810K
ATOM        27
            1   C8x C    11.2000  -16.2400
            2   C8x C    11.2000  -17.5700
            3   C8x C    12.3900  -18.2700
            4   C8x C    13.5800  -17.5700
            5   C8y C    13.5800  -16.2400
            6   C8x C    12.3900  -15.6100
            7   C8x C    15.8900  -17.5700
            8   C8y C    15.8900  -16.2400
            9   C1d C    14.7000  -15.6100
            10  C8x C    17.0800  -18.2700
            11  C8x C    18.2000  -17.5700
            12  C8x C    18.2000  -16.2400
            13  C8x C    17.0800  -15.6100
            14  C5a C    12.6000  -14.4200
            15  N1a N    11.4800  -15.1200
            16  O5a O    12.6000  -13.0900
            17  C1b C    14.7000  -14.2100
            18  C1b C    15.9600  -13.5100
            19  N1y N    15.9600  -12.1100
            20  C1x C    17.1724  -11.4100
            21  C1y C    17.1724  -10.0100
            22  N1y N    15.9600   -9.3100
            23  C1x C    14.7476  -10.0100
            24  C1x C    14.7476  -11.4100
            25  C1x C    18.2128   -9.0732
            26  C1x C    17.6434   -7.7942
            27  C1x C    16.2511   -7.9406
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   21  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
///
ENTRY       D05510                      Drug
NAME        Piroxantrone hydrochloride (USAN)
FORMULA     C21H25N5O4. 2HCl
EXACT_MASS  483.144
MOL_WEIGHT  484.3762
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
EFFICACY    Antineoplastic
COMMENT     anthraquinone derivative - anthrapyrazole
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 105118-12-5
            PubChem: 47207179
            LigandBox: D05510
ATOM        32
            1   X   Cl   22.2600  -23.3800
            2   C8x C     6.8600  -22.6800
            3   C8x C     6.8600  -24.0800
            4   C8y C     8.0500  -24.7800
            5   C8y C     9.1700  -24.0800
            6   C8y C     9.1700  -22.6800
            7   C8y C     8.0500  -21.9800
            8   C5x C    10.3600  -24.7800
            9   C8y C    11.5500  -24.0800
            10  C8y C    11.5500  -22.6800
            11  C8y C    10.3600  -21.9800
            12  C8y C    12.8100  -24.7800
            13  C8x C    14.0000  -24.0800
            14  C8x C    14.0000  -22.6800
            15  C8y C    12.8100  -21.9800
            16  N5x N    10.3600  -20.5800
            17  N4y N    12.8100  -20.5800
            18  O1a O     8.0500  -20.5800
            19  O1a O     8.0500  -26.1800
            20  O5x O    10.3600  -26.1800
            21  N1b N    12.8100  -26.1800
            22  C1b C    14.0000  -26.8100
            23  C1b C    15.1900  -26.1800
            24  C1b C    16.3800  -26.8100
            25  N1a N    17.5000  -26.1800
            26  C1b C    14.0000  -19.8800
            27  C1b C    15.1900  -20.5800
            28  N1b N    16.3800  -19.8800
            29  C1b C    17.5700  -20.5800
            30  C1b C    18.7600  -19.8800
            31  O1a O    19.9500  -20.5800
            32  X   Cl   22.2600  -23.3800
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   11  16 2
            18   15  17 1
            19   16  17 1
            20    7  18 1
            21    4  19 1
            22    8  20 2
            23   12  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   26  27 1
            29   26  17 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
BRACKET     1    20.5800  -24.2200   20.5800  -22.6100
            1    23.3100  -22.6100   23.3100  -24.2200
            1  2
  ORIGINAL  1    1
  REPEAT    1   32
///
ENTRY       D05511                      Drug
NAME        Piroxicam betadex (USAN)
FORMULA     (C42H70O35)5. (C15H13N3O4S)2
EXACT_MASS  6333.9742
MOL_WEIGHT  6337.6138
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M01AC01 M02AA07 S01BC06
            Chemical structure group: DG00752
            Product (DG00752): D00127<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antirheumatic, COX inhibitor
COMMENT     Oxicams
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 96684-40-1
            PubChem: 47207180
            LigandBox: D05511
ATOM        431
            1   C1y C    42.5984  -21.6427
            2   C1y C    41.2126  -21.6427
            3   O2x O    40.5309  -22.8232
            4   C1y C    41.2125  -24.0738
            5   C1y C    42.5983  -24.0040
            6   C1y C    43.2799  -22.8233
            7   C1y C    30.4187  -21.6430
            8   C1y C    29.7279  -22.8374
            9   C1y C    30.4089  -24.0185
            10  C1y C    31.7722  -24.0194
            11  C1y C    32.4628  -22.8249
            12  O2x O    31.7819  -21.6439
            13  C1y C    41.2326  -16.9043
            14  C1y C    40.5511  -18.0850
            15  O2x O    41.2326  -19.2657
            16  C1y C    42.5960  -19.2657
            17  C1y C    43.2776  -18.0850
            18  C1y C    42.5960  -16.9043
            19  C1y C    31.7834  -16.9043
            20  C1y C    30.4201  -16.9043
            21  C1y C    29.7384  -18.0850
            22  C1y C    30.4201  -19.2657
            23  C1y C    31.7834  -19.2657
            24  O2x O    32.4651  -18.0850
            25  C1y C    32.9641  -13.4962
            26  C1y C    32.9641  -14.8595
            27  C1y C    34.1447  -15.5412
            28  O2x O    35.3255  -14.8595
            29  C1y C    35.3255  -13.4962
            30  C1y C    34.1447  -12.8145
            31  C1b C    36.5061  -15.5412
            32  C1y C    37.6867  -14.8595
            33  C1y C    37.6867  -13.4962
            34  O2a O    36.5061  -12.8145
            35  O2x O    38.8674  -15.5412
            36  C1y C    40.0481  -14.8595
            37  C1y C    40.0481  -13.4962
            38  C1y C    38.8674  -12.8145
            39  O1a O    31.7835  -12.8145
            40  O1a O    38.8674  -11.4516
            41  O1a O    34.1447  -11.4515
            42  O2a O    31.7835  -15.5412
            43  O1a O    41.2326  -12.8123
            44  O2a O    41.2326  -15.5434
            45  O1a O    36.5061  -16.9044
            46  O1a O    44.6202  -18.0846
            47  O2a O    43.2832  -20.4554
            48  O1a O    29.7442  -15.7334
            49  O2a O    29.7332  -20.4548
            50  O1a O    28.3972  -18.0846
            51  C1b C    32.4811  -20.4743
            52  C1b C    34.1447  -17.3184
            53  C1b C    39.1674  -18.0853
            54  O1a O    43.2722  -15.7328
            55  O1a O    35.3090  -17.9907
            56  O1a O    38.4955  -19.2496
            57  O1a O    33.8501  -20.4746
            58  O1a O    28.3970  -22.8365
            59  O2a O    32.4501  -25.1949
            60  O2a O    40.5352  -25.1771
            61  O1a O    43.2695  -25.1671
            62  C1b C    33.8503  -22.8256
            63  O1a O    29.7459  -25.1659
            64  C1b C    40.5451  -20.4871
            65  O1a O    44.6204  -22.8235
            66  O1a O    39.1675  -20.4872
            67  O1a O    34.5286  -21.6523
            68  C1y C    35.7902  -25.1949
            69  O2x O    36.4750  -26.3807
            70  C1y C    37.8384  -26.3805
            71  C1y C    38.5198  -25.1998
            72  C1y C    37.8350  -24.0140
            73  C1y C    36.4716  -24.0141
            74  O1a O    38.5172  -22.8319
            75  C1b C    38.5276  -27.5749
            76  O1a O    35.7736  -22.8047
            77  O1a O    39.9166  -27.5744
            78  C8y C    15.3404  -19.4275
            79  C8y C    15.3404  -20.8045
            80  C8y C    16.5296  -18.7265
            81  C8x C    14.1450  -18.7454
            82  S2x S    16.5421  -21.4930
            83  C8x C    14.1450  -21.4992
            84  C8y C    17.7313  -19.4213
            85  O1a O    16.5234  -17.3684
            86  C8x C    12.9684  -19.4275
            87  N4y N    17.6738  -20.8107
            88  O3c O    14.9899  -22.4631
            89  O3c O    17.9315  -22.4130
            90  C8x C    12.9684  -20.8045
            91  C5a C    18.9077  -18.7329
            92  C1a C    18.9203  -21.4866
            93  O5a O    18.9016  -17.3747
            94  N1b N    20.0916  -19.4083
            95  C8y C    21.2687  -18.7205
            96  N5x N    22.4462  -19.3925
            97  C8x C    23.6231  -18.7047
            98  C8x C    23.6160  -17.3417
            99  C8x C    22.4321  -16.6661
            100 C8x C    21.2553  -17.3539
            101 C1y C    42.5984  -21.6427
            102 C1y C    41.2126  -21.6427
            103 O2x O    40.5309  -22.8232
            104 C1y C    41.2125  -24.0738
            105 C1y C    42.5983  -24.0040
            106 C1y C    43.2799  -22.8233
            107 O1a O    44.6204  -22.8235
            108 O1a O    43.2695  -25.1671
            109 O2a O    40.5352  -25.1771
            110 C1y C    38.5198  -25.1998
            111 C1y C    37.8384  -26.3805
            112 O2x O    36.4750  -26.3807
            113 C1y C    35.7902  -25.1949
            114 C1y C    36.4716  -24.0141
            115 C1y C    37.8350  -24.0140
            116 O1a O    38.5172  -22.8319
            117 O1a O    35.7736  -22.8047
            118 O2a O    32.4501  -25.1949
            119 C1y C    31.7722  -24.0194
            120 C1y C    30.4089  -24.0185
            121 C1y C    29.7279  -22.8374
            122 C1y C    30.4187  -21.6430
            123 O2x O    31.7819  -21.6439
            124 C1y C    32.4628  -22.8249
            125 C1b C    33.8503  -22.8256
            126 O1a O    34.5286  -21.6523
            127 O2a O    29.7332  -20.4548
            128 C1y C    30.4201  -19.2657
            129 C1y C    29.7384  -18.0850
            130 C1y C    30.4201  -16.9043
            131 C1y C    31.7834  -16.9043
            132 O2x O    32.4651  -18.0850
            133 C1y C    31.7834  -19.2657
            134 C1b C    32.4811  -20.4743
            135 O1a O    33.8501  -20.4746
            136 O2a O    31.7835  -15.5412
            137 C1y C    32.9641  -14.8595
            138 C1y C    32.9641  -13.4962
            139 C1y C    34.1447  -12.8145
            140 C1y C    35.3255  -13.4962
            141 O2x O    35.3255  -14.8595
            142 C1y C    34.1447  -15.5412
            143 C1b C    34.1447  -17.3184
            144 O1a O    35.3090  -17.9907
            145 O2a O    36.5061  -12.8145
            146 C1y C    37.6867  -13.4962
            147 C1y C    37.6867  -14.8595
            148 C1b C    36.5061  -15.5412
            149 O1a O    36.5061  -16.9044
            150 O2x O    38.8674  -15.5412
            151 C1y C    40.0481  -14.8595
            152 C1y C    40.0481  -13.4962
            153 C1y C    38.8674  -12.8145
            154 O1a O    38.8674  -11.4516
            155 O1a O    41.2326  -12.8123
            156 O2a O    41.2326  -15.5434
            157 C1y C    41.2326  -16.9043
            158 C1y C    40.5511  -18.0850
            159 O2x O    41.2326  -19.2657
            160 C1y C    42.5960  -19.2657
            161 C1y C    43.2776  -18.0850
            162 C1y C    42.5960  -16.9043
            163 O1a O    43.2722  -15.7328
            164 O1a O    44.6202  -18.0846
            165 O2a O    43.2832  -20.4554
            166 C1b C    39.1674  -18.0853
            167 O1a O    38.4955  -19.2496
            168 O1a O    34.1447  -11.4515
            169 O1a O    31.7835  -12.8145
            170 O1a O    29.7442  -15.7334
            171 O1a O    28.3972  -18.0846
            172 O1a O    28.3970  -22.8365
            173 O1a O    29.7459  -25.1659
            174 C1b C    38.5276  -27.5749
            175 O1a O    39.9166  -27.5744
            176 C1b C    40.5451  -20.4871
            177 O1a O    39.1675  -20.4872
            178 C1y C    42.5984  -21.6427
            179 C1y C    41.2126  -21.6427
            180 O2x O    40.5309  -22.8232
            181 C1y C    41.2125  -24.0738
            182 C1y C    42.5983  -24.0040
            183 C1y C    43.2799  -22.8233
            184 O1a O    44.6204  -22.8235
            185 O1a O    43.2695  -25.1671
            186 O2a O    40.5352  -25.1771
            187 C1y C    38.5198  -25.1998
            188 C1y C    37.8384  -26.3805
            189 O2x O    36.4750  -26.3807
            190 C1y C    35.7902  -25.1949
            191 C1y C    36.4716  -24.0141
            192 C1y C    37.8350  -24.0140
            193 O1a O    38.5172  -22.8319
            194 O1a O    35.7736  -22.8047
            195 O2a O    32.4501  -25.1949
            196 C1y C    31.7722  -24.0194
            197 C1y C    30.4089  -24.0185
            198 C1y C    29.7279  -22.8374
            199 C1y C    30.4187  -21.6430
            200 O2x O    31.7819  -21.6439
            201 C1y C    32.4628  -22.8249
            202 C1b C    33.8503  -22.8256
            203 O1a O    34.5286  -21.6523
            204 O2a O    29.7332  -20.4548
            205 C1y C    30.4201  -19.2657
            206 C1y C    29.7384  -18.0850
            207 C1y C    30.4201  -16.9043
            208 C1y C    31.7834  -16.9043
            209 O2x O    32.4651  -18.0850
            210 C1y C    31.7834  -19.2657
            211 C1b C    32.4811  -20.4743
            212 O1a O    33.8501  -20.4746
            213 O2a O    31.7835  -15.5412
            214 C1y C    32.9641  -14.8595
            215 C1y C    32.9641  -13.4962
            216 C1y C    34.1447  -12.8145
            217 C1y C    35.3255  -13.4962
            218 O2x O    35.3255  -14.8595
            219 C1y C    34.1447  -15.5412
            220 C1b C    34.1447  -17.3184
            221 O1a O    35.3090  -17.9907
            222 O2a O    36.5061  -12.8145
            223 C1y C    37.6867  -13.4962
            224 C1y C    37.6867  -14.8595
            225 C1b C    36.5061  -15.5412
            226 O1a O    36.5061  -16.9044
            227 O2x O    38.8674  -15.5412
            228 C1y C    40.0481  -14.8595
            229 C1y C    40.0481  -13.4962
            230 C1y C    38.8674  -12.8145
            231 O1a O    38.8674  -11.4516
            232 O1a O    41.2326  -12.8123
            233 O2a O    41.2326  -15.5434
            234 C1y C    41.2326  -16.9043
            235 C1y C    40.5511  -18.0850
            236 O2x O    41.2326  -19.2657
            237 C1y C    42.5960  -19.2657
            238 C1y C    43.2776  -18.0850
            239 C1y C    42.5960  -16.9043
            240 O1a O    43.2722  -15.7328
            241 O1a O    44.6202  -18.0846
            242 O2a O    43.2832  -20.4554
            243 C1b C    39.1674  -18.0853
            244 O1a O    38.4955  -19.2496
            245 O1a O    34.1447  -11.4515
            246 O1a O    31.7835  -12.8145
            247 O1a O    29.7442  -15.7334
            248 O1a O    28.3972  -18.0846
            249 O1a O    28.3970  -22.8365
            250 O1a O    29.7459  -25.1659
            251 C1b C    38.5276  -27.5749
            252 O1a O    39.9166  -27.5744
            253 C1b C    40.5451  -20.4871
            254 O1a O    39.1675  -20.4872
            255 C1y C    42.5984  -21.6427
            256 C1y C    41.2126  -21.6427
            257 O2x O    40.5309  -22.8232
            258 C1y C    41.2125  -24.0738
            259 C1y C    42.5983  -24.0040
            260 C1y C    43.2799  -22.8233
            261 O1a O    44.6204  -22.8235
            262 O1a O    43.2695  -25.1671
            263 O2a O    40.5352  -25.1771
            264 C1y C    38.5198  -25.1998
            265 C1y C    37.8384  -26.3805
            266 O2x O    36.4750  -26.3807
            267 C1y C    35.7902  -25.1949
            268 C1y C    36.4716  -24.0141
            269 C1y C    37.8350  -24.0140
            270 O1a O    38.5172  -22.8319
            271 O1a O    35.7736  -22.8047
            272 O2a O    32.4501  -25.1949
            273 C1y C    31.7722  -24.0194
            274 C1y C    30.4089  -24.0185
            275 C1y C    29.7279  -22.8374
            276 C1y C    30.4187  -21.6430
            277 O2x O    31.7819  -21.6439
            278 C1y C    32.4628  -22.8249
            279 C1b C    33.8503  -22.8256
            280 O1a O    34.5286  -21.6523
            281 O2a O    29.7332  -20.4548
            282 C1y C    30.4201  -19.2657
            283 C1y C    29.7384  -18.0850
            284 C1y C    30.4201  -16.9043
            285 C1y C    31.7834  -16.9043
            286 O2x O    32.4651  -18.0850
            287 C1y C    31.7834  -19.2657
            288 C1b C    32.4811  -20.4743
            289 O1a O    33.8501  -20.4746
            290 O2a O    31.7835  -15.5412
            291 C1y C    32.9641  -14.8595
            292 C1y C    32.9641  -13.4962
            293 C1y C    34.1447  -12.8145
            294 C1y C    35.3255  -13.4962
            295 O2x O    35.3255  -14.8595
            296 C1y C    34.1447  -15.5412
            297 C1b C    34.1447  -17.3184
            298 O1a O    35.3090  -17.9907
            299 O2a O    36.5061  -12.8145
            300 C1y C    37.6867  -13.4962
            301 C1y C    37.6867  -14.8595
            302 C1b C    36.5061  -15.5412
            303 O1a O    36.5061  -16.9044
            304 O2x O    38.8674  -15.5412
            305 C1y C    40.0481  -14.8595
            306 C1y C    40.0481  -13.4962
            307 C1y C    38.8674  -12.8145
            308 O1a O    38.8674  -11.4516
            309 O1a O    41.2326  -12.8123
            310 O2a O    41.2326  -15.5434
            311 C1y C    41.2326  -16.9043
            312 C1y C    40.5511  -18.0850
            313 O2x O    41.2326  -19.2657
            314 C1y C    42.5960  -19.2657
            315 C1y C    43.2776  -18.0850
            316 C1y C    42.5960  -16.9043
            317 O1a O    43.2722  -15.7328
            318 O1a O    44.6202  -18.0846
            319 O2a O    43.2832  -20.4554
            320 C1b C    39.1674  -18.0853
            321 O1a O    38.4955  -19.2496
            322 O1a O    34.1447  -11.4515
            323 O1a O    31.7835  -12.8145
            324 O1a O    29.7442  -15.7334
            325 O1a O    28.3972  -18.0846
            326 O1a O    28.3970  -22.8365
            327 O1a O    29.7459  -25.1659
            328 C1b C    38.5276  -27.5749
            329 O1a O    39.9166  -27.5744
            330 C1b C    40.5451  -20.4871
            331 O1a O    39.1675  -20.4872
            332 C1y C    42.5984  -21.6427
            333 C1y C    41.2126  -21.6427
            334 O2x O    40.5309  -22.8232
            335 C1y C    41.2125  -24.0738
            336 C1y C    42.5983  -24.0040
            337 C1y C    43.2799  -22.8233
            338 O1a O    44.6204  -22.8235
            339 O1a O    43.2695  -25.1671
            340 O2a O    40.5352  -25.1771
            341 C1y C    38.5198  -25.1998
            342 C1y C    37.8384  -26.3805
            343 O2x O    36.4750  -26.3807
            344 C1y C    35.7902  -25.1949
            345 C1y C    36.4716  -24.0141
            346 C1y C    37.8350  -24.0140
            347 O1a O    38.5172  -22.8319
            348 O1a O    35.7736  -22.8047
            349 O2a O    32.4501  -25.1949
            350 C1y C    31.7722  -24.0194
            351 C1y C    30.4089  -24.0185
            352 C1y C    29.7279  -22.8374
            353 C1y C    30.4187  -21.6430
            354 O2x O    31.7819  -21.6439
            355 C1y C    32.4628  -22.8249
            356 C1b C    33.8503  -22.8256
            357 O1a O    34.5286  -21.6523
            358 O2a O    29.7332  -20.4548
            359 C1y C    30.4201  -19.2657
            360 C1y C    29.7384  -18.0850
            361 C1y C    30.4201  -16.9043
            362 C1y C    31.7834  -16.9043
            363 O2x O    32.4651  -18.0850
            364 C1y C    31.7834  -19.2657
            365 C1b C    32.4811  -20.4743
            366 O1a O    33.8501  -20.4746
            367 O2a O    31.7835  -15.5412
            368 C1y C    32.9641  -14.8595
            369 C1y C    32.9641  -13.4962
            370 C1y C    34.1447  -12.8145
            371 C1y C    35.3255  -13.4962
            372 O2x O    35.3255  -14.8595
            373 C1y C    34.1447  -15.5412
            374 C1b C    34.1447  -17.3184
            375 O1a O    35.3090  -17.9907
            376 O2a O    36.5061  -12.8145
            377 C1y C    37.6867  -13.4962
            378 C1y C    37.6867  -14.8595
            379 C1b C    36.5061  -15.5412
            380 O1a O    36.5061  -16.9044
            381 O2x O    38.8674  -15.5412
            382 C1y C    40.0481  -14.8595
            383 C1y C    40.0481  -13.4962
            384 C1y C    38.8674  -12.8145
            385 O1a O    38.8674  -11.4516
            386 O1a O    41.2326  -12.8123
            387 O2a O    41.2326  -15.5434
            388 C1y C    41.2326  -16.9043
            389 C1y C    40.5511  -18.0850
            390 O2x O    41.2326  -19.2657
            391 C1y C    42.5960  -19.2657
            392 C1y C    43.2776  -18.0850
            393 C1y C    42.5960  -16.9043
            394 O1a O    43.2722  -15.7328
            395 O1a O    44.6202  -18.0846
            396 O2a O    43.2832  -20.4554
            397 C1b C    39.1674  -18.0853
            398 O1a O    38.4955  -19.2496
            399 O1a O    34.1447  -11.4515
            400 O1a O    31.7835  -12.8145
            401 O1a O    29.7442  -15.7334
            402 O1a O    28.3972  -18.0846
            403 O1a O    28.3970  -22.8365
            404 O1a O    29.7459  -25.1659
            405 C1b C    38.5276  -27.5749
            406 O1a O    39.9166  -27.5744
            407 C1b C    40.5451  -20.4871
            408 O1a O    39.1675  -20.4872
            409 C8y C    15.3404  -19.4275
            410 C8y C    15.3404  -20.8045
            411 S2x S    16.5421  -21.4930
            412 N4y N    17.6738  -20.8107
            413 C1a C    18.9203  -21.4866
            414 C8y C    17.7313  -19.4213
            415 C5a C    18.9077  -18.7329
            416 O5a O    18.9016  -17.3747
            417 N1b N    20.0916  -19.4083
            418 C8y C    21.2687  -18.7205
            419 N5x N    22.4462  -19.3925
            420 C8x C    23.6231  -18.7047
            421 C8x C    23.6160  -17.3417
            422 C8x C    22.4321  -16.6661
            423 C8x C    21.2553  -17.3539
            424 C8y C    16.5296  -18.7265
            425 O1a O    16.5234  -17.3684
            426 O3c O    14.9899  -22.4631
            427 O3c O    17.9315  -22.4130
            428 C8x C    14.1450  -21.4992
            429 C8x C    12.9684  -20.8045
            430 C8x C    12.9684  -19.4275
            431 C8x C    14.1450  -18.7454
BOND        470
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   25  30 1
            31   32  31 1 #Down
            32   32  33 1
            33   33  34 1 #Up
            34   29  34 1 #Up
            35   32  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   33  38 1
            40   25  39 1 #Down
            41   38  40 1 #Down
            42   30  41 1 #Up
            43   26  42 1 #Up
            44   37  43 1 #Up
            45   36  44 1 #Up
            46   31  45 1
            47   19  42 1 #Up
            48   13  44 1 #Up
            49   17  46 1 #Up
            50   16  47 1 #Up
            51   20  48 1 #Up
            52   22  49 1 #Up
            53   21  50 1 #Down
            54   23  51 1 #Down
            55   27  52 1 #Down
            56   14  53 1 #Down
            57   18  54 1 #Down
            58   52  55 1
            59   53  56 1
            60   51  57 1
            61    7  49 1 #Up
            62    1  47 1 #Up
            63    8  58 1 #Up
            64   10  59 1 #Up
            65    4  60 1 #Up
            66    5  61 1 #Up
            67   11  62 1 #Down
            68    9  63 1 #Down
            69    2  64 1 #Down
            70    6  65 1 #Down
            71   64  66 1
            72   62  67 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   68  73 1
            79   71  60 1 #Down
            80   68  59 1 #Down
            81   72  74 1 #Up
            82   70  75 1 #Up
            83   73  76 1 #Down
            84   75  77 1
            85  101 102 1
            86  102 103 1
            87  103 104 1
            88  104 105 1
            89  105 106 1
            90  101 106 1
            91  122 121 1
            92  121 120 1
            93  120 119 1
            94  119 124 1
            95  124 123 1
            96  122 123 1
            97  157 158 1
            98  158 159 1
            99  159 160 1
            100 160 161 1
            101 161 162 1
            102 157 162 1
            103 131 130 1
            104 130 129 1
            105 129 128 1
            106 128 133 1
            107 133 132 1
            108 131 132 1
            109 138 137 1
            110 137 142 1
            111 142 141 1
            112 141 140 1
            113 140 139 1
            114 138 139 1
            115 147 148 1 #Down
            116 147 146 1
            117 146 145 1 #Up
            118 140 145 1 #Up
            119 147 150 1
            120 150 151 1
            121 151 152 1
            122 152 153 1
            123 146 153 1
            124 138 169 1 #Down
            125 153 154 1 #Down
            126 139 168 1 #Up
            127 137 136 1 #Up
            128 152 155 1 #Up
            129 151 156 1 #Up
            130 148 149 1
            131 131 136 1 #Up
            132 157 156 1 #Up
            133 161 164 1 #Up
            134 160 165 1 #Up
            135 130 170 1 #Up
            136 128 127 1 #Up
            137 129 171 1 #Down
            138 133 134 1 #Down
            139 142 143 1 #Down
            140 158 166 1 #Down
            141 162 163 1 #Down
            142 143 144 1
            143 166 167 1
            144 134 135 1
            145 122 127 1 #Up
            146 101 165 1 #Up
            147 121 172 1 #Up
            148 119 118 1 #Up
            149 104 109 1 #Up
            150 105 108 1 #Up
            151 124 125 1 #Down
            152 120 173 1 #Down
            153 102 176 1 #Down
            154 106 107 1 #Down
            155 176 177 1
            156 125 126 1
            157 113 112 1
            158 112 111 1
            159 111 110 1
            160 110 115 1
            161 115 114 1
            162 113 114 1
            163 110 109 1 #Down
            164 113 118 1 #Down
            165 115 116 1 #Up
            166 111 174 1 #Up
            167 114 117 1 #Down
            168 174 175 1
            169 178 179 1
            170 179 180 1
            171 180 181 1
            172 181 182 1
            173 182 183 1
            174 178 183 1
            175 199 198 1
            176 198 197 1
            177 197 196 1
            178 196 201 1
            179 201 200 1
            180 199 200 1
            181 234 235 1
            182 235 236 1
            183 236 237 1
            184 237 238 1
            185 238 239 1
            186 234 239 1
            187 208 207 1
            188 207 206 1
            189 206 205 1
            190 205 210 1
            191 210 209 1
            192 208 209 1
            193 215 214 1
            194 214 219 1
            195 219 218 1
            196 218 217 1
            197 217 216 1
            198 215 216 1
            199 224 225 1 #Down
            200 224 223 1
            201 223 222 1 #Up
            202 217 222 1 #Up
            203 224 227 1
            204 227 228 1
            205 228 229 1
            206 229 230 1
            207 223 230 1
            208 215 246 1 #Down
            209 230 231 1 #Down
            210 216 245 1 #Up
            211 214 213 1 #Up
            212 229 232 1 #Up
            213 228 233 1 #Up
            214 225 226 1
            215 208 213 1 #Up
            216 234 233 1 #Up
            217 238 241 1 #Up
            218 237 242 1 #Up
            219 207 247 1 #Up
            220 205 204 1 #Up
            221 206 248 1 #Down
            222 210 211 1 #Down
            223 219 220 1 #Down
            224 235 243 1 #Down
            225 239 240 1 #Down
            226 220 221 1
            227 243 244 1
            228 211 212 1
            229 199 204 1 #Up
            230 178 242 1 #Up
            231 198 249 1 #Up
            232 196 195 1 #Up
            233 181 186 1 #Up
            234 182 185 1 #Up
            235 201 202 1 #Down
            236 197 250 1 #Down
            237 179 253 1 #Down
            238 183 184 1 #Down
            239 253 254 1
            240 202 203 1
            241 190 189 1
            242 189 188 1
            243 188 187 1
            244 187 192 1
            245 192 191 1
            246 190 191 1
            247 187 186 1 #Down
            248 190 195 1 #Down
            249 192 193 1 #Up
            250 188 251 1 #Up
            251 191 194 1 #Down
            252 251 252 1
            253 255 256 1
            254 256 257 1
            255 257 258 1
            256 258 259 1
            257 259 260 1
            258 255 260 1
            259 276 275 1
            260 275 274 1
            261 274 273 1
            262 273 278 1
            263 278 277 1
            264 276 277 1
            265 311 312 1
            266 312 313 1
            267 313 314 1
            268 314 315 1
            269 315 316 1
            270 311 316 1
            271 285 284 1
            272 284 283 1
            273 283 282 1
            274 282 287 1
            275 287 286 1
            276 285 286 1
            277 292 291 1
            278 291 296 1
            279 296 295 1
            280 295 294 1
            281 294 293 1
            282 292 293 1
            283 301 302 1 #Down
            284 301 300 1
            285 300 299 1 #Up
            286 294 299 1 #Up
            287 301 304 1
            288 304 305 1
            289 305 306 1
            290 306 307 1
            291 300 307 1
            292 292 323 1 #Down
            293 307 308 1 #Down
            294 293 322 1 #Up
            295 291 290 1 #Up
            296 306 309 1 #Up
            297 305 310 1 #Up
            298 302 303 1
            299 285 290 1 #Up
            300 311 310 1 #Up
            301 315 318 1 #Up
            302 314 319 1 #Up
            303 284 324 1 #Up
            304 282 281 1 #Up
            305 283 325 1 #Down
            306 287 288 1 #Down
            307 296 297 1 #Down
            308 312 320 1 #Down
            309 316 317 1 #Down
            310 297 298 1
            311 320 321 1
            312 288 289 1
            313 276 281 1 #Up
            314 255 319 1 #Up
            315 275 326 1 #Up
            316 273 272 1 #Up
            317 258 263 1 #Up
            318 259 262 1 #Up
            319 278 279 1 #Down
            320 274 327 1 #Down
            321 256 330 1 #Down
            322 260 261 1 #Down
            323 330 331 1
            324 279 280 1
            325 267 266 1
            326 266 265 1
            327 265 264 1
            328 264 269 1
            329 269 268 1
            330 267 268 1
            331 264 263 1 #Down
            332 267 272 1 #Down
            333 269 270 1 #Up
            334 265 328 1 #Up
            335 268 271 1 #Down
            336 328 329 1
            337 332 333 1
            338 333 334 1
            339 334 335 1
            340 335 336 1
            341 336 337 1
            342 332 337 1
            343 353 352 1
            344 352 351 1
            345 351 350 1
            346 350 355 1
            347 355 354 1
            348 353 354 1
            349 388 389 1
            350 389 390 1
            351 390 391 1
            352 391 392 1
            353 392 393 1
            354 388 393 1
            355 362 361 1
            356 361 360 1
            357 360 359 1
            358 359 364 1
            359 364 363 1
            360 362 363 1
            361 369 368 1
            362 368 373 1
            363 373 372 1
            364 372 371 1
            365 371 370 1
            366 369 370 1
            367 378 379 1 #Down
            368 378 377 1
            369 377 376 1 #Up
            370 371 376 1 #Up
            371 378 381 1
            372 381 382 1
            373 382 383 1
            374 383 384 1
            375 377 384 1
            376 369 400 1 #Down
            377 384 385 1 #Down
            378 370 399 1 #Up
            379 368 367 1 #Up
            380 383 386 1 #Up
            381 382 387 1 #Up
            382 379 380 1
            383 362 367 1 #Up
            384 388 387 1 #Up
            385 392 395 1 #Up
            386 391 396 1 #Up
            387 361 401 1 #Up
            388 359 358 1 #Up
            389 360 402 1 #Down
            390 364 365 1 #Down
            391 373 374 1 #Down
            392 389 397 1 #Down
            393 393 394 1 #Down
            394 374 375 1
            395 397 398 1
            396 365 366 1
            397 353 358 1 #Up
            398 332 396 1 #Up
            399 352 403 1 #Up
            400 350 349 1 #Up
            401 335 340 1 #Up
            402 336 339 1 #Up
            403 355 356 1 #Down
            404 351 404 1 #Down
            405 333 407 1 #Down
            406 337 338 1 #Down
            407 407 408 1
            408 356 357 1
            409 344 343 1
            410 343 342 1
            411 342 341 1
            412 341 346 1
            413 346 345 1
            414 344 345 1
            415 341 340 1 #Down
            416 344 349 1 #Down
            417 346 347 1 #Up
            418 342 405 1 #Up
            419 345 348 1 #Down
            420 405 406 1
            421  80  85 1
            422  81  86 2
            423  82  87 1
            424  82  88 2
            425  82  89 2
            426  83  90 2
            427  84  91 1
            428  87  92 1
            429  91  93 2
            430  84  87 1
            431  86  90 1
            432  91  94 1
            433  78  79 2
            434  94  95 1
            435  78  80 1
            436  78  81 1
            437  79  82 1
            438  79  83 1
            439  80  84 2
            440  95  96 2
            441  96  97 1
            442  97  98 2
            443  98  99 1
            444  99 100 2
            445 100  95 1
            446 424 425 1
            447 431 430 2
            448 411 412 1
            449 411 426 2
            450 411 427 2
            451 428 429 2
            452 414 415 1
            453 412 413 1
            454 415 416 2
            455 414 412 1
            456 430 429 1
            457 415 417 1
            458 409 410 2
            459 417 418 1
            460 409 424 1
            461 409 431 1
            462 410 411 1
            463 410 428 1
            464 424 414 2
            465 418 419 2
            466 419 420 1
            467 420 421 2
            468 421 422 1
            469 422 423 2
            470 423 418 1
BRACKET     1    27.0200  -28.3500   27.0200  -10.9200
            1    46.9700  -10.9200   46.9700  -28.3500
            1  5
  ORIGINAL  1    1   2   3   4   5   6  65  61  60  71  70  69  68  73  72  74
            1   76  59  10   9   8   7  12  11  62  67  49  22  21  20  19  24
            1   23  51  57  42  26  25  30  29  28  27  52  55  34  33  32  31
            1   45  35  36  37  38  40  43  44  13  14  15  16  17  18  54  46
            1   47  53  56  41  39  48  50  58  63  75  77  64  66
  REPEAT    1  101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116
            1  117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132
            1  133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148
            1  149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164
            1  165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
            1  181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196
            1  197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212
            1  213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228
            1  229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244
            1  245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260
            1  261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276
            1  277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292
            1  293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308
            1  309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324
            1  325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340
            1  341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356
            1  357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372
            1  373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388
            1  389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404
            1  405 406 407 408
            2    12.8100  -23.3800   12.8100  -16.4500
            2    24.2200  -16.4500   24.2200  -23.3800
            2  2
  ORIGINAL  2   78  79  82  87  92  84  91  93  94  95  96  97  98  99 100  80
            2   85  88  89  83  90  86  81
  REPEAT    2  409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424
            2  425 426 427 428 429 430 431
///
ENTRY       D05512                      Drug
NAME        Piroxicam cinnamate (USAN)
FORMULA     C24H19N3O5S
EXACT_MASS  461.1045
MOL_WEIGHT  461.4898
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M01AC01 M02AA07 S01BC06
            Chemical structure group: DG00752
            Product (DG00752): D00127<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Oxicams
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 87234-24-0
            PubChem: 47207181
            LigandBox: D05512
ATOM        33
            1   C8y C    21.6404  -19.0775
            2   C8y C    21.6404  -20.4545
            3   C8y C    22.8296  -18.3765
            4   C8x C    20.4450  -18.3954
            5   S2x S    22.8421  -21.1430
            6   C8x C    20.4450  -21.1492
            7   C8y C    24.0313  -19.0713
            8   O7a O    22.8234  -17.0184
            9   C8x C    19.2684  -19.0775
            10  N4y N    24.0438  -20.4607
            11  O3c O    21.2899  -22.1131
            12  O3c O    24.2315  -22.0630
            13  C8x C    19.2684  -20.4545
            14  C5a C    25.2077  -18.3829
            15  C1a C    25.2203  -21.1366
            16  O5a O    25.2016  -17.0247
            17  N1b N    26.3916  -19.0583
            18  C8y C    27.5687  -18.3705
            19  N5x N    28.7462  -19.0425
            20  C8x C    29.9231  -18.3547
            21  C8x C    29.9160  -16.9917
            22  C8x C    28.7321  -16.3161
            23  C8x C    27.5553  -17.0039
            24  C7a C    21.6016  -16.3205
            25  O6a O    21.6649  -14.9104
            26  C2b C    20.4016  -16.9816
            27  C2b C    19.1936  -16.2510
            28  C8y C    17.9615  -16.9295
            29  C8x C    16.7891  -16.2204
            30  C8x C    15.5627  -16.8956
            31  C8x C    15.5342  -18.2953
            32  C8x C    16.7067  -19.0044
            33  C8x C    18.0031  -18.3292
BOND        36
            1     3   8 1
            2     4   9 2
            3     5  10 1
            4     5  11 2
            5     5  12 2
            6     6  13 2
            7     7  14 1
            8    10  15 1
            9    14  16 2
            10    7  10 1
            11    9  13 1
            12   14  17 1
            13    1   2 2
            14   17  18 1
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    3   7 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
            26    8  24 1
            27   24  25 2
            28   24  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
///
ENTRY       D05513                      Drug
NAME        Piroxicam olamine (USAN)
FORMULA     C15H13N3O4S. C2H7NO
EXACT_MASS  392.1154
MOL_WEIGHT  392.4295
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M01AC01 M02AA07 S01BC06
            Chemical structure group: DG00752
            Product (DG00752): D00127<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Oxicams
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 85056-47-9
            PubChem: 47207182
            LigandBox: D05513
ATOM        27
            1   C8y C     5.3304   -7.8075
            2   C8y C     5.3304   -9.1845
            3   C8y C     6.5196   -7.1065
            4   C8x C     4.1350   -7.1254
            5   S2x S     6.5321   -9.8730
            6   C8x C     4.1350   -9.8792
            7   C8y C     7.7213   -7.8013
            8   O1a O     6.5134   -5.7484
            9   C8x C     2.9584   -7.8075
            10  N4y N     7.7338   -9.1907
            11  O3c O     4.9799  -10.8431
            12  O3c O     7.9215  -10.7930
            13  C8x C     2.9584   -9.1845
            14  C5a C     8.8977   -7.1129
            15  C1a C     8.9103   -9.8666
            16  O5a O     8.8916   -5.7547
            17  N1b N    10.0816   -7.7883
            18  C8y C    11.2587   -7.1005
            19  N5x N    12.4362   -7.7725
            20  C8x C    13.6131   -7.0847
            21  C8x C    13.6060   -5.7217
            22  C8x C    12.4221   -5.0461
            23  C8x C    11.2453   -5.7339
            24  C1b C    17.7570   -9.0302
            25  C1b C    16.5415   -8.3288
            26  N1a N    18.9667   -8.3288
            27  O1a O    15.3318   -9.0302
BOND        28
            1     3   8 1
            2     4   9 2
            3     5  10 1
            4     5  11 2
            5     5  12 2
            6     6  13 2
            7     7  14 1
            8    10  15 1
            9    14  16 2
            10    7  10 1
            11    9  13 1
            12   14  17 1
            13    1   2 2
            14   17  18 1
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    3   7 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
            26   24  25 1
            27   24  26 1
            28   25  27 1
///
ENTRY       D05514                      Drug
NAME        Piroximone (USAN)
FORMULA     C11H11N3O2
EXACT_MASS  217.0851
MOL_WEIGHT  217.2239
EFFICACY    Cardiotonic
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
DBLINKS     CAS: 84490-12-0
            PubChem: 47207183
            LigandBox: D05514
            NIKKAJI: J22.995D
ATOM        16
            1   C8x C    35.9887  -17.4377
            2   N5x N    35.9887  -16.0370
            3   C8x C    34.7981  -15.3367
            4   C8x C    33.5375  -16.0370
            5   C8y C    33.5375  -17.4377
            6   C8x C    34.7981  -18.1381
            7   C5a C    32.3468  -18.1381
            8   C8y C    31.1562  -17.4377
            9   O5a O    32.3468  -19.5388
            10  N4x N    31.1562  -16.0377
            11  C8y C    29.8247  -15.6051
            12  N4x N    29.0018  -16.7377
            13  C8y C    29.8247  -17.8704
            14  O5x O    29.3931  -14.2767
            15  C1b C    29.3975  -19.1847
            16  C1a C    27.9975  -19.1847
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 2
            15   11  14 2
            16   13  15 1
            17   15  16 1
///
ENTRY       D05515                      Drug
NAME        Pirprofen (USAN/INN)
FORMULA     C13H14ClNO2
EXACT_MASS  251.0713
MOL_WEIGHT  251.7088
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE08
EFFICACY    Anti-inflammatory
COMMENT     Propionic acid derivative
INTERACTION  
DBLINKS     CAS: 31793-07-4
            PubChem: 47207184
            LigandBox: D05515
            NIKKAJI: J20.028J
ATOM        17
            1   C8y C    30.7389  -16.3230
            2   C8y C    30.7389  -17.7297
            3   C8x C    31.9571  -18.4330
            4   C8x C    33.1755  -17.7297
            5   C8y C    33.1755  -16.3230
            6   C8x C    31.9571  -15.6196
            7   N1y N    29.5207  -18.4330
            8   C1c C    34.4125  -15.6085
            9   X   Cl   29.5207  -15.6196
            10  C1x C    28.2040  -18.0096
            11  C2x C    27.3919  -19.1329
            12  C2x C    28.2091  -20.2524
            13  C1x C    29.5264  -19.8211
            14  C6a C    35.6235  -16.3076
            15  C1a C    34.4122  -14.2130
            16  O6a O    36.8114  -15.6215
            17  O6a O    35.6239  -17.7293
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     1   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 1
            15    8  14 1
            16    8  15 1
            17   14  16 1
            18   14  17 2
///
ENTRY       D05516                      Drug
NAME        Pirquinozol (USAN/INN)
FORMULA     C11H9N3O2
EXACT_MASS  215.0695
MOL_WEIGHT  215.2081
EFFICACY    Antiallergic
DBLINKS     CAS: 65950-99-4
            PubChem: 47207185
            LigandBox: D05516
            NIKKAJI: J20.401C
ATOM        16
            1   C8x C    12.2500  -16.1700
            2   C8x C    12.2500  -17.5700
            3   C8x C    13.4624  -18.2700
            4   C8y C    14.6749  -17.5700
            5   C8y C    14.6749  -16.1700
            6   C8x C    13.4624  -15.4700
            7   N4x N    15.8873  -18.2700
            8   C8y C    17.0997  -17.5700
            9   N4y N    17.0997  -16.1700
            10  C8y C    15.8873  -15.4700
            11  N5x N    18.1402  -15.2332
            12  C8y C    17.5707  -13.9542
            13  C8x C    16.1784  -14.1006
            14  C1b C    18.2812  -12.7241
            15  O1a O    19.6699  -12.7244
            16  O5x O    18.2973  -18.2615
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   10  13 2
            16   12  14 1
            17   14  15 1
            18    8  16 2
///
ENTRY       D05517                      Drug
NAME        Pirsidomine (USAN/INN)
FORMULA     C17H22N4O3
EXACT_MASS  330.1692
MOL_WEIGHT  330.3816
EFFICACY    Vasodilator
COMMENT     nitric oxide donor
DBLINKS     CAS: 132722-74-8
            PubChem: 47207186
            LigandBox: D05517
            NIKKAJI: J447.822C J501.102G
ATOM        24
            1   C8y C    27.0523  -19.2794
            2   C8x C    27.0523  -17.8822
            3   C8x C    28.2399  -17.1836
            4   C8y C    29.4974  -17.8822
            5   C8x C    29.4974  -19.2794
            6   C8x C    28.2399  -19.9780
            7   O2a O    25.8647  -19.9780
            8   C1a C    24.6770  -19.2794
            9   C5a C    30.6851  -17.1836
            10  N1b N    31.8727  -17.8822 #-
            11  O5a O    30.6851  -15.7863
            12  C8y C    33.0604  -17.1836
            13  O2x O    33.0653  -15.7772
            14  N5x N    34.4283  -15.3618
            15  N5y N    35.2402  -16.4751 #+
            16  C8x C    34.4394  -17.6072
            17  N1y N    36.6374  -16.4650
            18  C1y C    37.3518  -17.6819
            19  C1x C    38.7489  -17.7417
            20  C1x C    39.4387  -16.4567
            21  C1x C    38.7245  -15.2399
            22  C1y C    37.3273  -15.2499
            23  C1a C    36.5981  -14.0070
            24  C1a C    36.6590  -18.9022
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   22  23 1 #Up
            26   18  24 1 #Up
///
ENTRY       D05518                      Drug
NAME        Pirtenidine hydrochloride (USAN)
FORMULA     C21H38N2. HCl
EXACT_MASS  354.2802
MOL_WEIGHT  355.0008
EFFICACY    Anti-infective (dental)
COMMENT     Antigingivitis
DBLINKS     CAS: 100227-05-2
            PubChem: 47207187
            LigandBox: D05518
            NIKKAJI: J327.968E
ATOM        24
            1   X   Cl   37.2739  -17.9867
            2   C8x C    23.4813  -17.5474
            3   C8x C    23.4813  -18.8800
            4   C8y C    24.6354  -19.5463
            5   C8x C    25.7895  -18.8800
            6   C8x C    25.7895  -17.5474
            7   N4y N    24.6354  -16.8811
            8   C1b C    24.6354  -15.5487
            9   N2b N    24.6354  -20.8788
            10  C1b C    25.7734  -21.5359
            11  C1b C    25.8551  -14.8446
            12  C1b C    27.0466  -15.5327
            13  C1b C    28.2359  -14.8461
            14  C1b C    29.4262  -15.5335
            15  C1b C    30.6162  -14.8465
            16  C1b C    31.8061  -15.5337
            17  C1a C    32.9962  -14.8466
            18  C1b C    26.9655  -20.8481
            19  C1b C    28.1711  -21.5447
            20  C1b C    29.3538  -20.8623
            21  C1b C    30.5471  -21.5519
            22  C1b C    31.7359  -20.8660
            23  C1b C    32.9260  -21.5538
            24  C1a C    34.1164  -20.8669
BOND        23
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 1
            7     7   8 1
            8     4   9 2
            9     9  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   10  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       D05519                      Drug
NAME        Pituitary, posterior;
            Pituitrin (TN)
EFFICACY    Antidiuretic
DBLINKS     PubChem: 47207188
///
ENTRY       D05520                      Drug
NAME        Pivampicillin pamoate (USAN)
FORMULA     C22H29N3O6S. C23H16O6
EXACT_MASS  851.2724
MOL_WEIGHT  851.9167
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA02
            Chemical structure group: DG00518
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 39030-72-3
            PubChem: 47207189
            LigandBox: D05520
ATOM        61
            1   C8x C    37.3503  -18.4640
            2   C8x C    37.3503  -19.8324
            3   C8x C    38.5352  -20.5165
            4   C8x C    39.7204  -19.8324
            5   C8y C    39.7204  -18.4640
            6   C8y C    38.5352  -17.7799
            7   C8y C    40.9053  -17.7799
            8   C8y C    40.9053  -16.4115
            9   C8y C    39.7204  -15.7274
            10  C8x C    38.5352  -16.4115
            11  C1b C    42.7765  -18.6020
            12  C8y C    44.3564  -17.7898
            13  C8y C    45.5164  -18.4596
            14  C8y C    46.7014  -17.7752
            15  C8x C    46.7014  -16.4069
            16  C8y C    45.5413  -15.7374
            17  C8y C    44.3563  -16.4215
            18  C8x C    45.5164  -19.8279
            19  C8x C    46.7015  -20.5119
            20  C8x C    47.8865  -19.8278
            21  C8x C    47.8865  -18.4595
            22  C6a C    39.7204  -14.3592
            23  O6a O    40.9238  -13.6643
            24  O6a O    38.5538  -13.6856
            25  C6a C    45.5411  -14.3591
            26  O6a O    44.3704  -13.6833
            27  O6a O    46.7404  -13.6664
            28  O1a O    42.0923  -15.7262
            29  O1a O    43.1464  -15.7229
            30  C1y C    25.3137  -15.5633
            31  C5x C    25.3137  -16.9674
            32  N1y N    26.7178  -16.9674
            33  C1y C    26.7178  -15.5633
            34  C1y C    28.0517  -17.3886
            35  C1z C    28.8940  -16.2653
            36  S2x S    28.0517  -15.1421
            37  C1a C    29.8771  -17.2483
            38  C1a C    29.8771  -15.2824
            39  C7a C    28.5431  -18.7224
            40  O7a O    29.9471  -18.7224
            41  O6a O    27.7005  -19.8457
            42  N1b N    24.1202  -14.8613
            43  C5a C    22.9267  -15.5633
            44  O5x O    24.1202  -17.6694
            45  O5a O    22.9267  -16.9674
            46  C1c C    21.7080  -14.8662
            47  C8y C    20.5162  -15.5610
            48  N1a N    21.7080  -13.4656
            49  C8x C    19.3032  -14.8608
            50  C8x C    18.0903  -15.5610
            51  C8x C    18.0903  -16.9616
            52  C8x C    19.3032  -17.6618
            53  C8x C    20.5162  -16.9616
            54  C1b C    30.6647  -19.9650
            55  O7a O    32.0574  -19.9647
            56  C7a C    32.7649  -18.7387
            57  O6a O    32.0707  -17.5371
            58  C1d C    34.1538  -18.7385
            59  C1a C    35.5533  -18.7385
            60  C1a C    34.1537  -17.3542
            61  C1a C    34.1539  -20.1533
BOND        66
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   14  21 1
            25    9  22 1
            26   22  23 2
            27   22  24 1
            28   16  25 1
            29   25  26 2
            30   25  27 1
            31    8  28 1
            32   17  29 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   30  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   33  36 1
            41   35  37 1
            42   35  38 1
            43   34  39 1 #Down
            44   39  40 1
            45   39  41 2
            46   30  42 1 #Up
            47   42  43 1
            48   31  44 2
            49   43  45 2
            50   43  46 1
            51   46  47 1
            52   46  48 1 #Up
            53   47  49 2
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   47  53 1
            59   40  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 2
            63   56  58 1
            64   58  59 1
            65   58  60 1
            66   58  61 1
///
ENTRY       D05521                      Drug
NAME        Pivampicillin probenate (USAN)
FORMULA     C22H29N3O6S. C13H19NO4S
EXACT_MASS  748.2812
MOL_WEIGHT  748.9064
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA02
            Chemical structure group: DG00518
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 42190-91-0
            PubChem: 47207190
            LigandBox: D05521
ATOM        51
            1   C8y C    42.7054  -16.5556
            2   S4a S    41.5046  -15.8562
            3   C8x C    42.7054  -17.9544
            4   C8x C    43.9235  -15.8562
            5   N1c N    40.2924  -16.5497
            6   O3c O    40.5022  -14.8595
            7   O3c O    42.4897  -14.8595
            8   C8x C    43.9235  -18.6596
            9   C8x C    45.1357  -16.5556
            10  C1b C    39.0802  -15.8504
            11  C1b C    40.2924  -17.9427
            12  C8y C    45.1357  -17.9544
            13  C1b C    37.8678  -16.5382
            14  C1b C    39.0802  -18.6362
            15  C6a C    46.3539  -18.6596
            16  C1a C    36.6556  -15.8445
            17  C1a C    39.0802  -20.0350
            18  O6a O    46.3539  -20.0584
            19  O6a O    47.5661  -17.9544
            20  C1y C    25.8037  -15.7033
            21  C5x C    25.8037  -17.1074
            22  N1y N    27.2078  -17.1074
            23  C1y C    27.2078  -15.7033
            24  C1y C    28.5417  -17.5286
            25  C1z C    29.3840  -16.4053
            26  S2x S    28.5417  -15.2821
            27  C1a C    30.3671  -17.3883
            28  C1a C    30.3671  -15.4224
            29  C7a C    29.0331  -18.8624
            30  O7a O    30.4371  -18.8624
            31  O6a O    28.1905  -19.9857
            32  N1b N    24.6102  -15.0013
            33  C5a C    23.4167  -15.7033
            34  O5x O    24.6102  -17.8094
            35  O5a O    23.4167  -17.1074
            36  C1c C    22.1980  -15.0062
            37  C8y C    21.0062  -15.7010
            38  N1a N    22.1980  -13.6056
            39  C8x C    19.7932  -15.0008
            40  C8x C    18.5803  -15.7010
            41  C8x C    18.5803  -17.1016
            42  C8x C    19.7932  -17.8018
            43  C8x C    21.0062  -17.1016
            44  C1b C    31.1547  -20.1050
            45  O7a O    32.5474  -20.1047
            46  C7a C    33.2549  -18.8787
            47  O6a O    32.5607  -17.6771
            48  C1d C    34.6438  -18.8785
            49  C1a C    36.0433  -18.8785
            50  C1a C    34.6437  -17.4942
            51  C1a C    34.6439  -20.2933
BOND        53
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19    9  12 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   23  26 1
            28   25  27 1
            29   25  28 1
            30   24  29 1 #Down
            31   29  30 1
            32   29  31 2
            33   20  32 1 #Up
            34   32  33 1
            35   21  34 2
            36   33  35 2
            37   33  36 1
            38   36  37 1
            39   36  38 1 #Up
            40   37  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   37  43 1
            46   30  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 2
            50   46  48 1
            51   48  49 1
            52   48  50 1
            53   48  51 1
///
ENTRY       D05522                      Drug
NAME        Pixantrone (USAN/INN);
            Pixuvri (TN)
FORMULA     C17H19N5O2
EXACT_MASS  325.1539
MOL_WEIGHT  325.3651
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01727  Anthraquinone antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01DB11
            Chemical structure group: DG00704
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     anthraquinone derivative
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 144510-96-3
            PubChem: 47207191
            LigandBox: D05522
ATOM        24
            1   N5x N     9.3100  -17.9200
            2   C8x C     9.3100  -19.3200
            3   C8x C    10.5224  -20.0200
            4   C8y C    11.7349  -19.3200
            5   C8y C    11.7349  -17.9200
            6   C8x C    10.5224  -17.2200
            7   C5x C    12.9473  -20.0200
            8   C8y C    14.1597  -19.3200
            9   C8y C    14.1597  -17.9200
            10  C5x C    12.9473  -17.2200
            11  C8y C    15.3722  -20.0200
            12  C8x C    16.5846  -19.3200
            13  C8x C    16.5846  -17.9200
            14  C8y C    15.3722  -17.2200
            15  O5x O    12.9473  -15.8200
            16  O5x O    12.9473  -21.4200
            17  N1b N    15.3722  -15.8203
            18  C1b C    16.6054  -15.1080
            19  N1b N    15.3722  -21.4197
            20  C1b C    16.6054  -22.1320
            21  C1b C    17.8115  -21.4359
            22  N1a N    18.9933  -22.1184
            23  C1b C    17.8115  -15.8041
            24  N1a N    18.9933  -15.1216
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 2
            19   14  17 1
            20   17  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  23 1
            26   23  24 1
///
ENTRY       D05523                      Drug
NAME        Pizotyline (USAN);
            Pizotifen (INN);
            Sandomigran (TN)
FORMULA     C19H21NS
EXACT_MASS  295.1395
MOL_WEIGHT  295.4417
REMARK      ATC code: N02CX01
            Chemical structure group: DG00842
EFFICACY    Anabolic, Antidepressant, Antimigraine, Serotonin receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153]
DBLINKS     CAS: 15574-96-6
            PubChem: 47207192
            ChEBI: 50212
            LigandBox: D05523
            NIKKAJI: J9.608C
ATOM        21
            1   C1x C    43.7952  -19.7173
            2   C8y C    42.9508  -18.6047
            3   C8y C    43.2869  -17.2442
            4   C2y C    44.5514  -16.6645
            5   C1x C    45.2048  -19.7426
            6   C8y C    45.8083  -17.2885
            7   C8y C    46.0956  -18.6610
            8   C8x C    42.2770  -16.2731
            9   C8x C    40.9314  -16.6623
            10  C8x C    40.5953  -18.0228
            11  C8x C    41.6051  -18.9936
            12  S2x S    47.4898  -18.6718
            13  C8x C    48.0641  -17.5326
            14  C8x C    47.0249  -16.5911
            15  C2y C    44.5514  -15.2645
            16  C1x C    45.7419  -14.5767
            17  C1x C    45.7416  -13.1767
            18  N1y N    44.5290  -12.4770
            19  C1x C    43.3385  -13.1648
            20  C1x C    43.3388  -14.5648
            21  C1a C    44.5287  -11.0600
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14   12  13 1
            15   13  14 2
            16    6  14 1
            17    4  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
///
ENTRY       D05524                      Drug
NAME        Plague vaccine
EFFICACY    Active immunization (plague)
DBLINKS     PubChem: 47207193
///
ENTRY       D05525            Crude     Drug
NAME        Plantago seed (JP18/USP);
            Ispaghula;
            Plantago seed (TN)
COMPONENT   Plantasan, Plantago-mucilage A, Plantagoside [CPD:C17531], Iridoid glycoside, Adenine [CPD:C00147], Choline [CPD:C00114], Acetoside, Syringin [CPD:C01533], Aucubin [CPD:C09771], Geniposidic acid [CPD:C11673], Succinate [CPD:C00042], Retinol [CPD:C00473], Thiamine [CPD:C00378], Platenolic acid
SOURCE      Plantago asiatica [TAX:197796]
REMARK      Therapeutic category: 5100
            ATC code: A06AC01
            Product: D05525<JP>
EFFICACY    Antitussive, Expectorant, Hypoglycemic, Laxative
COMMENT     Plantaginaceae (plantain family) Plantago mature seed (dried)
            Major component: Aucubin [CPD:C09771]
DBLINKS     PubChem: 17398302
///
ENTRY       D05526                      Drug
NAME        Plasma protein fraction (USP);
            Human plasma protein fraction;
            Plasmanate;
            Plasma plex (TN)
REMARK      Therapeutic category: 6343
            ATC code: B05AA02
            Product: D05526<JP>
EFFICACY    Replenisher (albumin)
DBLINKS     CAS: 55963-80-9
            PubChem: 17398303
///
ENTRY       D05527                      Drug
NAME        Platelet concentrate (USP);
            PC
EFFICACY    Replenisher (platelet)
INTERACTION  
DBLINKS     PubChem: 17398304
///
ENTRY       D05528                      Drug
NAME        Pleconaril (USAN/INN)
FORMULA     C18H18F3N3O3
EXACT_MASS  381.13
MOL_WEIGHT  381.349
REMARK      ATC code: J05AX06
EFFICACY    Antiviral
TARGET      Human rhinovirus VP1
DBLINKS     CAS: 153168-05-9
            PubChem: 47207194
            PDB-CCD: W11
            LigandBox: D05528
            NIKKAJI: J642.592E
ATOM        27
            1   C8y C    15.7500  -16.7300
            2   C8x C    15.7500  -15.3300
            3   C8y C    16.9400  -14.6300
            4   C8y C    18.1300  -15.3300
            5   C8y C    18.1300  -16.7300
            6   C8x C    16.9400  -17.4300
            7   C1a C    19.3900  -17.5000
            8   O2a O    19.3900  -14.6300
            9   C1a C    16.9400  -13.2300
            10  C1b C    20.5800  -15.3300
            11  C8y C    14.4900  -17.4300
            12  N5x N    14.4900  -18.8300
            13  O2x O    13.1600  -19.3200
            14  C8y C    12.3200  -18.1300
            15  N5x N    13.1600  -17.0100
            16  C1d C    10.9200  -18.1300
            17  X   F     9.5900  -18.1300
            18  X   F    10.9900  -16.8000
            19  X   F    10.9200  -19.5300
            20  C1b C    21.7700  -14.6300
            21  C1b C    22.9600  -15.3300
            22  C8y C    24.1500  -14.6300
            23  O2x O    24.1500  -13.2300
            24  N5x N    25.4800  -12.8100
            25  C8y C    26.3200  -13.9300
            26  C8x C    25.4800  -15.1200
            27  C1a C    27.7200  -13.9300
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     3   9 1
            10    8  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   10  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 2
            29   25  27 1
///
ENTRY       D05529                      Drug
NAME        Podofilox (USAN);
            Podophyllotoxin (BAN);
            Condylox (TN)
  ABBR      PDX
FORMULA     C22H22O8
EXACT_MASS  414.1315
MOL_WEIGHT  414.4053
SOURCE      Podophyllum peltatum [TAX:35933], Sinopodophyllum hexandrum [TAX:93608]
REMARK      Same as: C10874
            ATC code: D06BB04
            Product: D05529<US>
EFFICACY    Antineoplastic, Antiviral, Tubulin polymerization inhibitor
  DISEASE   Genital warts, Condyloma acuminatum [DS:H01418]
DBLINKS     CAS: 518-28-5
            PubChem: 47207195
            ChEBI: 50305
            PDB-CCD: POD
            LigandBox: D05529
            NIKKAJI: J6.582J
ATOM        30
            1   C8x C    21.8565  -23.3707
            2   C8y C    21.8565  -24.7739
            3   C8y C    23.0758  -25.4791
            4   C8y C    24.2877  -24.7739
            5   C8x C    24.2877  -23.3707
            6   C8y C    23.0758  -22.6726
            7   C8x C    20.6603  -21.2641
            8   C8x C    20.6603  -18.4574
            9   C8y C    21.8724  -19.1557
            10  C8y C    21.8665  -20.5589
            11  C1y C    23.0797  -21.2692
            12  C1y C    23.0917  -18.4626
            13  C1y C    24.3048  -19.1660
            14  C1y C    24.2923  -20.5683
            15  C7x C    25.6158  -21.0185
            16  O7x O    26.4598  -19.8897
            17  C1x C    25.6429  -18.7393
            18  C8y C    19.4482  -20.5589
            19  C8y C    19.4548  -19.1601
            20  O2x O    18.1259  -18.7168
            21  C1x C    17.2959  -19.8529
            22  O2x O    18.1156  -20.9828
            23  O2a O    25.5046  -25.4783
            24  O2a O    23.0775  -26.8825
            25  O2a O    20.6405  -25.4798
            26  C1a C    26.7203  -24.7722
            27  C1a C    19.4311  -24.7753
            28  C1a C    24.2945  -27.5791
            29  O6a O    26.4798  -21.9903
            30  O1a O    23.0678  -16.7480
BOND        34
            1    14  15 1
            2    15  16 1
            3    16  17 1
            4    17  13 1
            5     9   8 1
            6     8  19 2
            7     2   3 1
            8     3   4 2
            9     4   5 1
            10   18  19 1
            11   19  20 1
            12   20  21 1
            13   21  22 1
            14   22  18 1
            15   11   6 1 #Down
            16    5   6 2
            17    9  10 2
            18    4  23 1
            19   10  11 1
            20    3  24 1
            21   11  14 1
            22    2  25 1
            23   13  12 1
            24   23  26 1
            25   12   9 1
            26   25  27 1
            27    6   1 1
            28   24  28 1
            29   15  29 2
            30    1   2 2
            31   18   7 2
            32    7  10 1
            33   13  14 1
            34   12  30 1 #Down
///
ENTRY       D05530            Crude     Drug
NAME        Podophyllum (USP);
            Podophylum rhizome
COMPONENT   Podophyllotoxone [CPD:C10875], 
SOURCE      Podophyllum peltatum [TAX:35933]
EFFICACY    Laxative (cathartic)
COMMENT     Podophylum rhizome
            Major component: Podophyllotoxin [CPD:C10874]
            Pharmaceutic necessity
DBLINKS     PubChem: 47207196
///
ENTRY       D05531                      Drug
NAME        Poison ivy extract, alum precipitated (USAN);
            Alum precipitated poison ivy extract;
            Rhus tox antigen (TN)
EFFICACY    Counteractant (ivy poisoning)
DBLINKS     PubChem: 47207197
///
ENTRY       D05532                      Drug
NAME        Poison oak extract (USAN)
SOURCE      Toxicodendron quercifolium
EFFICACY    Antiallergic
COMMENT     A sterile extract prepared from Toxicodendron quercifolium.
DBLINKS     PubChem: 47207198
///
ENTRY       D05533                      Drug
NAME        Polacrilin (USAN)
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 50602-21-6
            PubChem: 47207199
///
ENTRY       D05534                      Drug
NAME        Polacrilin potassium (NF);
            Amberlite IRP88 resin (TN)
EFFICACY    Pharmaceutic aid (tablet disintegrant)
DBLINKS     CAS: 54182-62-6
            PubChem: 47207200
///
ENTRY       D05535                      Drug
NAME        Poldine methylsulfate (USAN);
            Poldine metilsulfate
FORMULA     C21H26NO3. CH3SO4
EXACT_MASS  451.1665
MOL_WEIGHT  451.5332
REMARK      ATC code: A03AB11
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 545-80-2
            PubChem: 47207201
            LigandBox: D05535
            NIKKAJI: J244.627H
ATOM        31
            1   S4a S    31.0800  -21.0000
            2   O2a O    29.6800  -21.0700
            3   O1d O    31.0800  -19.3900
            4   O1d O    32.4100  -21.0000 #-
            5   C1a C    28.9800  -19.9500
            6   O1d O    31.0800  -22.4000
            7   C1x C    17.0800  -20.6500
            8   C1y C    18.2924  -19.9500
            9   C1b C    19.5049  -20.6500
            10  O7a O    20.7173  -19.9500
            11  C7a C    21.9297  -20.6500
            12  C1d C    23.1422  -19.9500
            13  C8y C    24.3546  -20.6500
            14  C8y C    23.1422  -18.5503
            15  C8x C    24.3754  -17.8380
            16  C8x C    24.3752  -16.4380
            17  C8x C    23.1626  -15.7382
            18  C8x C    21.9294  -16.4505
            19  C8x C    21.9296  -17.8505
            20  C8x C    24.3546  -22.0500
            21  C8x C    25.5670  -22.7500
            22  C8x C    26.7795  -22.0500
            23  C8x C    26.7795  -20.6500
            24  C8x C    25.5670  -19.9500
            25  O6a O    21.9297  -22.0499
            26  O1a O    24.3546  -19.2500
            27  N2y N    17.9301  -18.5977 #+
            28  C1x C    16.5320  -18.5244
            29  C1x C    16.0303  -19.8315
            30  C1a C    17.9301  -17.1977
            31  C1a C    19.2824  -18.2354
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     1   6 2
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   12  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   13  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   13  24 1
            25   11  25 2
            26   12  26 1
            27    8  27 1
            28   27  28 1
            29   28  29 1
            30   29   7 1
            31   27  30 1
            32   27  31 1
///
ENTRY       D05536                      Drug
NAME        Policapram (USAN/INN)
FORMULA     (C6H11NO)n
REMARK      Same as: C19492
EFFICACY    Pharmaceutic aid (tablet binder)
DBLINKS     CAS: 25038-54-4
            PubChem: 47207202
            ChEBI: 82519
ATOM        10
            1   N1a N     6.7200  -14.2800
            2   C5a C     7.9324  -13.5800
            3   C1b C     9.1449  -14.2800
            4   C1b C    10.3573  -13.5800
            5   C1b C    11.5697  -14.2800
            6   C1b C    12.7822  -13.5800
            7   C1a C    13.9946  -14.2800
            8   O5a O     7.9324  -12.1802
            9   Z   *     3.9676  -14.2800
            10  Z   *    16.0511  -14.2777
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     1   9 1
            9     7  10 1
BRACKET     1     5.3900  -15.7500    5.3900  -11.4800
            1    14.5600  -11.4800   14.5600  -15.7500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8
  REPEAT    1 
///
ENTRY       D05537                      Drug
NAME        Polifeprosan 20 (USAN);
            Polifeprosan
FORMULA     (C17H16O6)m. (C10H18O4)n
EFFICACY    Pharmaceutic aid
COMMENT     m=20 n=80
DBLINKS     CAS: 90409-78-2
            PubChem: 47207203
            LigandBox: D05537
ATOM        37
            1   C8x C    20.8079  -14.2557
            2   C8y C    20.8079  -15.6589
            3   C8x C    22.0231  -16.3606
            4   C8x C    23.2385  -15.6589
            5   C8y C    23.2385  -14.2557
            6   C8x C    22.0231  -13.5540
            7   C6a C    19.5927  -16.3606
            8   O6a O    18.3944  -15.6686
            9   O6a O    19.5926  -17.7637
            10  O2a O    24.4725  -13.5430
            11  C1b C    25.6805  -14.2403
            12  C1b C    26.8656  -13.5559
            13  C1b C    28.0624  -14.2468
            14  O2a O    29.2531  -13.5592
            15  C8y C    30.4470  -14.2485
            16  C8x C    30.4471  -15.6586
            17  C8x C    31.6624  -16.3603
            18  C8y C    32.8777  -15.6585
            19  C8x C    32.8776  -14.2483
            20  C8x C    31.6622  -13.5468
            21  C6a C    34.0920  -16.3596
            22  O6a O    35.2894  -15.6680
            23  O6a O    34.0922  -17.7637
            24  C6a C    21.8304  -22.0204
            25  C1b C    23.0584  -22.6988
            26  O6a O    20.6257  -22.7163
            27  O6a O    21.8304  -20.5995
            28  C1b C    24.2746  -21.9912
            29  C1b C    25.5145  -22.6695
            30  C1b C    26.7308  -21.9854
            31  C1b C    27.9472  -22.6579
            32  C1b C    29.1461  -21.9679
            33  C1b C    30.3975  -22.6579
            34  C1b C    31.5963  -21.9385
            35  C6a C    32.8302  -22.6463
            36  O6a O    34.0348  -21.9385
            37  O6a O    32.7717  -24.0379
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   21  23 2
            25   24  25 1
            26   24  26 1
            27   24  27 2
            28   25  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   35  37 2
BRACKET     1    17.0800  -19.1800   17.0800  -12.3200
            1    36.4000  -12.3200   36.4000  -19.1800
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23
  REPEAT    1 
            2    18.7600  -24.5700   18.7600  -19.8100
            2    35.2800  -19.8100   35.2800  -24.5700
            2  n
  ORIGINAL  2   24  25  26  27  28  29  30  31  32  33  34  35  36  37
  REPEAT    2 
///
ENTRY       D05538                      Drug
NAME        Mozenavir (INN)
FORMULA     C33H36N4O3
EXACT_MASS  536.2787
MOL_WEIGHT  536.6639
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 174391-92-5
            PubChem: 17398305
            PDB-CCD: DMQ
            LigandBox: D05538
ATOM        40
            1   N1y N    30.7716  -15.2837
            2   C5x C    32.0329  -14.6764
            3   N1y N    33.3019  -15.2778
            4   C1y C    33.6189  -16.6354
            5   C1y C    30.4656  -16.6630
            6   C1y C    32.7552  -17.7455
            7   C1y C    31.3500  -17.7537
            8   O1a O    30.7447  -19.0331
            9   O1a O    33.3846  -19.0227
            10  C1b C    29.6962  -14.4314
            11  C1b C    34.3879  -14.4021
            12  O5x O    32.0287  -13.2752
            13  C1b C    29.0656  -16.6630
            14  C8y C    28.3631  -17.8799
            15  C8x C    26.9631  -17.8799
            16  C8x C    26.2631  -19.0923
            17  C8x C    26.9631  -20.3048
            18  C8x C    28.3631  -20.3048
            19  C8x C    29.0631  -19.0923
            20  C1b C    35.0189  -16.6354
            21  C8y C    35.7249  -17.8577
            22  C8x C    37.1249  -17.8577
            23  C8x C    35.0249  -19.0701
            24  C8x C    35.7249  -20.2826
            25  C8x C    37.1249  -20.2826
            26  C8x C    37.8249  -19.0701
            27  C8y C    28.3846  -14.9509
            28  C8x C    28.3846  -16.3509
            29  C8x C    27.1721  -14.2509
            30  C8y C    25.9597  -14.9509
            31  C8x C    25.9597  -16.3509
            32  C8x C    27.1721  -17.0509
            33  N1a N    24.7675  -14.2630
            34  C8y C    35.6841  -14.9029
            35  C8x C    35.6841  -16.3029
            36  C8x C    36.8965  -17.0029
            37  C8x C    38.1090  -16.3029
            38  C8y C    38.1090  -14.9029
            39  C8x C    36.8965  -14.2029
            40  N1a N    39.2965  -14.2171
BOND        44
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1 #Up
            9     6   9 1 #Down
            10    1  10 1
            11    3  11 1
            12    2  12 2
            13    5  13 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21    4  20 1 #Down
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 2
            29   10  27 1
            30   27  28 1
            31   27  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 2
            36   30  33 1
            37   11  34 1
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   34  39 2
            44   38  40 1
///
ENTRY       D05539                      Drug
NAME        Poligeenan (USAN/INN)
FORMULA     (C12H16O15S2R2)n
REMARK      Same as: C19203
EFFICACY    Pharmaceutic aid (dispersing)
COMMENT     R = -Na or -K
            nominal n=30 to 60
DBLINKS     CAS: 53973-98-1
            PubChem: 47207204
            ChEBI: 82298
ATOM        33
            1   C1y C    28.2800  -13.8600
            2   C1y C    28.2800  -15.2600
            3   C1y C    29.4924  -15.9600
            4   C1y C    30.7049  -15.2600
            5   C1y C    30.7049  -13.8600
            6   O2x O    29.4924  -13.1600
            7   C1b C    27.0676  -13.1600
            8   O2a O    32.0760  -13.1490
            9   O1a O    31.9360  -15.9710
            10  O2a O    27.0676  -16.3800
            11  S4a S    25.6676  -16.3800
            12  C1x C    33.9751  -15.6638
            13  O2x O    33.3071  -16.7793
            14  C1y C    34.9046  -15.3268
            15  C1y C    34.6374  -16.2447
            16  C1y C    33.9055  -14.2697
            17  O2x O    36.4685  -15.3214
            18  C1y C    36.3568  -16.2447
            19  C1x C    37.6873  -16.8430
            20  O2a O    36.3568  -17.6447
            21  S4a S    37.3467  -18.6346
            22  Z   *    42.1196  -16.8553
            23  O2a O    24.2676  -16.3800
            24  O3c O    25.6676  -14.9800
            25  O3c O    25.6676  -17.7800
            26  O2a O    38.3366  -19.6245
            27  O3c O    36.3403  -19.5575
            28  O3c O    38.4038  -17.6651
            29  R   R    39.7169  -19.6051
            30  O1a O    25.8721  -13.8504
            31  O1a O    29.4924  -17.3598
            32  Z   *    21.3332  -19.8896
            33  R   R    22.8676  -16.3800
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     4   9 1 #Down
            10    2  10 1 #Up
            11   10  11 1
            12   14  17 1
            13   15  18 1
            14   17  19 1
            15   15  16 1
            16   18  19 1
            17   12  13 1
            18   12  14 1
            19   13  15 1
            20   14  16 1
            21   16   8 1 #Up
            22   18  20 1 #Down
            23   20  21 1
            24   19  22 1
            25   11  23 1
            26   11  24 2
            27   11  25 2
            28   21  26 1
            29   21  27 2
            30   21  28 2
            31   26  29 1
            32    7  30 1
            33    3  31 1 #Up
            34   31  32 1
            35   23  33 1
BRACKET     1    22.4000  -20.2300   22.4000  -12.6000
            1    40.2500  -12.6000   40.2500  -20.2300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23  24  25  26  27  28  29  30  31  33
  REPEAT    1 
///
ENTRY       D05540                      Drug
NAME        Poliglecaprone 25 (USAN);
            Poliglecaprone 90 (USAN);
            Poliglecaprone (INN)
FORMULA     (C4H4O4)n. (C6H10O2)m
EFFICACY    Surgical aid (surgical suture material, absorbable)
COMMENT     Poliglecaprone 25: n=3m
            Poliglecaprone 90: n=9m
DBLINKS     CAS: 41706-81-4
            PubChem: 47207205
            LigandBox: D05540
ATOM        16
            1   C7x C    22.0297  -17.7678
            2   C1x C    20.7706  -18.3973
            3   O7x O    23.2887  -18.3973
            4   O6a O    22.0297  -16.3688
            5   C1x C    20.4209  -19.7263
            6   C1x C    23.5685  -19.7263
            7   C1x C    21.3302  -20.8455
            8   C1x C    22.7291  -20.8455
            9   C1x C    28.6050  -17.9077
            10  C7x C    28.6050  -19.3066
            11  O7x O    29.8165  -20.0061
            12  C1x C    31.0281  -19.3066
            13  C7x C    31.0281  -17.9077
            14  O7x O    29.8165  -17.2082
            15  O6a O    32.2583  -17.1972
            16  O6a O    27.3935  -20.0061
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   8 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   13  15 2
            16   10  16 2
BRACKET     1    19.8100  -21.2800   19.8100  -15.7500
            1    24.6400  -15.7500   24.6400  -21.2800
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7   8
  REPEAT    1 
            2    26.8100  -21.2100   26.8100  -15.6800
            2    32.9000  -15.6800   32.9000  -21.2100
            2  n
  ORIGINAL  2    9  10  11  12  13  14  15  16
  REPEAT    2 
///
ENTRY       D05541                      Drug
NAME        Poliglusam (USAN/INN)
EFFICACY    Bleeding suppressant
COMMENT     Antihemorrhagic
DBLINKS     CAS: 9012-76-4
            PubChem: 47207206
            NIKKAJI: J203.725D
///
ENTRY       D05542                      Drug
NAME        Polignate sodium (USAN)
EFFICACY    Pepsin inhibitor
DBLINKS     CAS: 8061-51-6
            PubChem: 47207207
            NIKKAJI: J388.999H
///
ENTRY       D05543                      Drug
NAME        Poliovirus vaccine inactivated (USP)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            Product: D05543<JP>
EFFICACY    Active immunization (polio)
INTERACTION  
DBLINKS     PubChem: 47207208
///
ENTRY       D05544                      Drug
NAME        Live oral polimyelitis vaccine (JAN);
            Poliovirus vaccine live oral;
            Orimune (TN)
REMARK      ATC code: J07BF01
EFFICACY    Active immunization (polio)
INTERACTION  
DBLINKS     PubChem: 17398306
///
ENTRY       D05545                      Drug
NAME        Polipropene 25 (USAN)
FORMULA     (C3H6)n
REMARK      Same as: C19505
EFFICACY    Pharmaceutic aid (tablet excipient)
DBLINKS     CAS: 9003-07-0
            PubChem: 47207209
            ChEBI: 53550
            NIKKAJI: J203.594D J203.595B
ATOM        5
            1   Z   *    17.8724  -11.5500
            2   C1a C    19.6449  -12.2500
            3   C1b C    20.8573  -11.5500
            4   Z   *    24.0297  -11.5500
            5   C1a C    20.8573  -10.1500
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
BRACKET     1    19.0400  -12.8100   19.0400   -9.5200
            1    22.7500   -9.5200   22.7500  -12.8100
            1  n
  ORIGINAL  1    2   3   5
  REPEAT    1 
///
ENTRY       D05546                      Drug
NAME        Polixetonium chloride (USAN/INN)
FORMULA     (C10H24N2O. 2Cl)n
EFFICACY    Pharmaceutic aid (preservative)
DBLINKS     CAS: 31512-74-0
            PubChem: 47207210
ATOM        17
            1   Z   *    16.8224  -18.7600
            2   O1a O    19.5749  -17.2200
            3   C1b C    20.7873  -17.9200
            4   C1b C    21.9997  -17.2200
            5   N1d N    23.2122  -17.9200 #+
            6   C1b C    24.4246  -17.2200
            7   C1b C    25.6370  -17.9200
            8   N1d N    26.8495  -17.2200 #+
            9   C1b C    28.0619  -17.9200
            10  C1a C    29.2744  -17.2200
            11  Z   *    31.6068  -18.7600
            12  C1a C    22.2222  -18.9099
            13  C1a C    24.2021  -18.9099
            14  C1a C    27.8394  -16.0201
            15  C1a C    25.8595  -16.0201
            16  X   Cl   26.7400  -14.6300 #-
            17  X   Cl   23.2400  -20.7200 #-
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1
BRACKET     1    18.5500  -21.4900   18.5500  -13.2300
            1    29.8900  -13.2300   29.8900  -21.4900
            1  n
  ORIGINAL  1    2   3   4   5   6   7   8   9  10  12  13  14  15  16  17
  REPEAT    1 
///
ENTRY       D05547                      Drug
NAME        Poloxalene (USP/INN);
            Therabloat (TN)
FORMULA     H2O(C2H4O)x(C2H4O)z(C3H6O)y
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 9003-11-6
            PubChem: 47207211
            LigandBox: D05547
ATOM        11
            1   O1a O    23.8000  -17.2900
            2   C1b C    25.0124  -16.5900
            3   C1b C    26.2249  -17.2900
            4   O2a O    27.4373  -16.5900
            5   C1c C    30.5397  -17.2900
            6   C1b C    31.7522  -16.5900
            7   O2a O    32.9646  -17.2900
            8   C1b C    35.7170  -16.5900
            9   C1b C    36.9295  -17.2900
            10  O1a O    38.1419  -16.5900
            11  C1a C    30.5023  -18.6767
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  11 1
BRACKET     1    24.9900  -17.9900   24.9900  -15.6100
            1    28.4200  -15.6100   28.4200  -17.9900
            1  x
  ORIGINAL  1    2   3   4
  REPEAT    1 
            2    35.3500  -18.0600   35.3500  -15.6100
            2    38.7800  -15.6100   38.7800  -18.0600
            2  z
  ORIGINAL  2    8   9  10
  REPEAT    2 
            3    30.0300  -19.5300   30.0300  -16.1700
            3    33.6700  -16.1700   33.6700  -19.5300
            3  y
  ORIGINAL  3    5   6   7  12
  REPEAT    3 
///
ENTRY       D05548                      Drug
NAME        Polybutester (USAN);
            Novafil (TN)
FORMULA     ((C4H8O)a. H2O)x. (C8H6O4)y. (C4H10O2)z
EFFICACY    Surgical aid (surgical suture material)
DBLINKS     CAS: 37282-12-5
            PubChem: 47207212
///
ENTRY       D05549                      Drug
NAME        Polybutilate (USAN)
FORMULA     (C10H16O4)n
EFFICACY    Surgical aid (surgical suture coating)
DBLINKS     CAS: 24936-97-8
            PubChem: 47207213
ATOM        16
            1   O1a O    25.5936  -16.6400
            2   C1b C    26.7446  -17.3045
            3   C1b C    27.8957  -16.6400
            4   C1b C    29.0466  -17.3045
            5   C1b C    30.1976  -16.6400
            6   O7a O    31.3487  -17.3045
            7   C7a C    32.4997  -16.6400
            8   C1b C    33.6506  -17.3045
            9   C1b C    34.8017  -16.6400
            10  C1b C    35.9527  -17.3045
            11  C1b C    37.1037  -16.6400
            12  C4a C    38.2547  -17.3045
            13  O6a O    32.4997  -15.3109
            14  Z   *    40.2265  -17.2942
            15  O4a O    38.2549  -18.6332
            16  Z   *    23.8446  -16.6400
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  13 2
            13   12  14 1
            14   12  15 2
            15    1  16 1
BRACKET     1    24.9200  -19.6700   24.9200  -14.6300
            1    38.9900  -14.6300   38.9900  -19.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  15
  REPEAT    1 
///
ENTRY       D05550                      Drug
NAME        Polydextrose (NF)
EFFICACY    Food additive
DBLINKS     CAS: 68424-04-4
            PubChem: 47207214
///
ENTRY       D05551                      Drug
NAME        Kasal (USAN)
EFFICACY    Food additive
DBLINKS     PubChem: 47207215
///
ENTRY       D05552                      Drug
NAME        Polydioxanone (USAN);
            PDS II (TN)
FORMULA     (C4H6O3)n
EFFICACY    Surgical aid (surgical suture material, absorbable)
DBLINKS     CAS: 31621-87-1
            PubChem: 47207216
            ChEBI: 53354
ATOM        9
            1   O6a O    29.4788  -16.3856
            2   C7a C    30.6022  -17.0342
            3   C1b C    31.7257  -16.3856
            4   O2a O    32.8491  -17.0342
            5   C1b C    33.9725  -16.3856
            6   C1a C    35.0960  -17.0342
            7   Z   *    36.6086  -17.0394
            8   O6a O    30.6022  -18.3313
            9   Z   *    27.5771  -16.3805
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     1   9 1
BRACKET     1    28.7700  -19.1100   28.7700  -15.2600
            1    35.6300  -15.2600   35.6300  -19.1100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8
  REPEAT    1 
///
ENTRY       D05553                      Drug
NAME        Polyethadene (USAN)
FORMULA     (C4H6O2)m. (C2H5N)n
EFFICACY    Antacid
DBLINKS     CAS: 9003-23-0
            PubChem: 47207217
            LigandBox: D05553
ATOM        9
            1   C1x C    29.7738  -19.1922
            2   C1x C    31.2448  -19.1922
            3   N1x N    30.5443  -18.0014
            4   C1x C    22.9792  -19.4023
            5   C1y C    24.1700  -18.7019
            6   O2x O    22.9792  -18.0014
            7   C1y C    25.5709  -18.7019
            8   O2x O    26.7617  -18.0014
            9   C1x C    26.7617  -19.4023
BOND        10
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     4   5 1
            5     5   6 1
            6     6   4 1
            7     5   7 1
            8     8   7 1
            9     7   9 1
            10    9   8 1
BRACKET     1    29.2600  -19.8800   29.2600  -16.3100
            1    31.8500  -16.3100   31.8500  -19.8800
            1  n
  ORIGINAL  1    1   2   3
  REPEAT    1 
            2    21.9800  -19.8100   21.9800  -17.0800
            2    27.3700  -17.0800   27.3700  -19.8100
            2  m
  ORIGINAL  2    4   5   6   7   8   9
  REPEAT    2 
///
ENTRY       D05554                      Drug
NAME        Polyethylene glycol monomethyl ester (NF);
            Methoxy polyethylene glycol;
            Carbowax sentry methoxypolyethylene glycol (TN)
FORMULA     CH4O(C2H4O)n
EFFICACY    Pharmaceutic aid (excipient)
DBLINKS     CAS: 9004-74-4
            PubChem: 47207218
            LigandBox: D05554
ATOM        5
            1   C1a C    28.3500  -18.8300
            2   O2a O    30.6824  -18.1300
            3   C1b C    31.8949  -18.8300
            4   C1b C    33.1073  -18.1300
            5   O1a O    35.4397  -18.8300
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
BRACKET     1    29.7500  -19.5300   29.7500  -17.5700
            1    33.7400  -17.5700   33.7400  -19.5300
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D05555                      Drug
NAME        Polyferose (USAN);
            Jefron (TN)
EFFICACY    Hematinic
DBLINKS     CAS: 9009-29-4
            PubChem: 47207219
///
ENTRY       D05556                      Drug
NAME        Polyglactin 370 (USAN);
            Polyglactin
FORMULA     (C6H8O4)m. (C4H4O4)n
EFFICACY    Surgical aid (surgical suture coating, absorbable)
DBLINKS     CAS: 26780-50-7
            PubChem: 47207220
            ChEBI: 53493
            LigandBox: D05556
ATOM        18
            1   C1y C    21.7259  -17.8833
            2   C7x C    21.7259  -19.2797
            3   O7x O    22.9352  -19.9779
            4   C1y C    24.1445  -19.2797
            5   C7x C    24.1445  -17.8833
            6   O7x O    22.9352  -17.1851
            7   C1a C    20.5166  -17.1851
            8   O6a O    25.3725  -17.1741
            9   O6a O    20.5166  -19.9779
            10  C1a C    25.3725  -19.9888
            11  C1x C    31.1552  -17.8833
            12  C7x C    31.1552  -19.2797
            13  O7x O    32.3644  -19.9779
            14  C1x C    33.5738  -19.2797
            15  C7x C    33.5738  -17.8833
            16  O7x O    32.3644  -17.1851
            17  O6a O    29.9459  -19.9779
            18  O6a O    34.8018  -17.1741
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 2
            9     2   9 2
            10    4  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   12  17 2
            18   15  18 2
BRACKET     1    18.6200  -20.9300   18.6200  -16.1700
            1    27.1600  -16.1700   27.1600  -20.9300
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10
  REPEAT    1 
            2    29.6100  -20.7900   29.6100  -16.1000
            2    35.3500  -16.1000   35.3500  -20.7900
            2  n
  ORIGINAL  2   11  12  13  14  15  16  17  18
  REPEAT    2 
///
ENTRY       D05557                      Drug
NAME        Polyglycolic acid (USAN/INN);
            Dexon (TN)
FORMULA     (C2H2O2)n
EFFICACY    Surgical aid (surgical suture material)
DBLINKS     CAS: 26009-03-0
            PubChem: 47207221
            ChEBI: 53492
ATOM        6
            1   O6a O    31.1410  -16.5466
            2   C7a C    32.2127  -17.1654
            3   C1a C    33.2845  -16.5466
            4   Z   *    34.7568  -16.4944
            5   O6a O    32.2127  -18.4027
            6   Z   *    29.3269  -16.5385
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     1   6 1
BRACKET     1    30.2400  -19.0400   30.2400  -15.3300
            1    33.6700  -15.3300   33.6700  -19.0400
            1  n
  ORIGINAL  1    1   2   3   5
  REPEAT    1 
///
ENTRY       D05558                      Drug
NAME        Polyglyconate (USAN);
            Maxon (TN)
FORMULA     (C4H4O4)n. (C4H6O3)m
EFFICACY    Surgical aid (surgical suture material, absorbable)
DBLINKS     CAS: 75734-93-9
            PubChem: 47207222
            LigandBox: D05558
ATOM        15
            1   C1x C    22.4259  -10.3933
            2   C1x C    22.4259  -11.7897
            3   C1x C    23.6352  -12.4879
            4   O7x O    24.8445  -11.7897
            5   C7x C    24.8445  -10.3933
            6   O7x O    23.6352   -9.6951
            7   O6a O    26.0725   -9.6841
            8   C1x C    30.4552  -10.3933
            9   C7x C    30.4552  -11.7897
            10  O7x O    31.6644  -12.4879
            11  C1x C    32.8738  -11.7897
            12  C7x C    32.8738  -10.3933
            13  O7x O    31.6644   -9.6951
            14  O6a O    29.2459  -12.4879
            15  O6a O    34.1018   -9.6841
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14    9  14 2
            15   12  15 2
BRACKET     1    21.5600  -13.3700   21.5600   -8.6800
            1    26.8800   -8.6100   26.8800  -13.3000
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7
  REPEAT    1 
            2    28.9100  -13.3000   28.9100   -8.6100
            2    34.6500   -8.6100   34.6500  -13.3000
            2  n
  ORIGINAL  2    8   9  10  11  12  13  14  15
  REPEAT    2 
///
ENTRY       D05559                      Drug
NAME        Polymetaphosphate P 32 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207223
///
ENTRY       D05560                      Drug
NAME        Polyoxyl 10 oleyl ether (NF);
            Brij 96 (TN)
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 9004-98-2
            PubChem: 47207224
///
ENTRY       D05561                      Drug
NAME        Polyoxyl 20 cetostearyl ether (NF)
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     PubChem: 47207225
///
ENTRY       D05562                      Drug
NAME        Polyoxyl 35 castor oil (NF);
            Emulphor EL620;
            Cremophor EL (TN)
EFFICACY    Pharmaceutic aid (emulsifying, surfactant)
DBLINKS     CAS: 61791-12-6
            PubChem: 47207226
///
ENTRY       D05563                      Drug
NAME        Polyoxyl 40 hydrogenated castor oil (NF);
            Cremophor RH40 (TN)
EFFICACY    Pharmaceutic aid (emulsifying, surfactant)
DBLINKS     CAS: 61788-85-0
            PubChem: 47207227
///
ENTRY       D05564                      Drug
NAME        Polyoxypropylene 15 stearyl ether (USAN);
            Arlamol E (TN)
FORMULA     C18H38O(C3H6O)n
EFFICACY    Pharmaceutic aid (solvent)
COMMENT     Name previously used: PPG-15 stearyl ether.
DBLINKS     CAS: 25231-21-4
            PubChem: 47207228
///
ENTRY       D05565                      Drug
NAME        Polysorbate 20 (NF);
            Polysorbate (INN);
            Tween 20 (TN)
FORMULA     C18H34O6(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x
REMARK      Same as: C11624
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     w+x+y+z=20
            C52H114O26 (approximate)
DBLINKS     CAS: 9005-64-5
            PubChem: 47207229
            ChEBI: 53424
            NIKKAJI: J209.268I
ATOM        36
            1   C1y C    35.5561  -19.1398
            2   C1y C    36.8854  -19.1398
            3   C1y C    37.2963  -17.8755
            4   O2x O    36.2208  -17.0942
            5   C1x C    35.1454  -17.8755
            6   O2a O    38.4475  -19.8696
            7   C1b C    39.5987  -19.2048
            8   O2a O    39.5987  -17.8755
            9   C1c C    38.4475  -17.2109
            10  C1b C    32.8429  -19.2048
            11  O2a O    33.9941  -19.8696
            12  O1a O    30.5405  -19.2048
            13  C1b C    31.6918  -19.8696
            14  C1b C    40.7500  -19.8696
            15  O1a O    41.9012  -19.2048
            16  C1b C    41.9012  -17.8755
            17  C1b C    40.7500  -17.2109
            18  C1b C    38.4476  -15.8108
            19  O2a O    39.6236  -15.1316
            20  C1b C    40.7712  -15.7940
            21  C1b C    41.8921  -15.1465
            22  O1a O    43.0286  -17.2244
            23  O7a O    43.4257  -15.8015
            24  C7a C    44.5531  -15.1504
            25  C1b C    45.6844  -15.8035
            26  C1a C    47.2318  -15.1514
            27  O6a O    44.5530  -13.8167
            28  C1b C    45.6844  -15.8035
            29  C1b C    45.6844  -15.8035
            30  C1b C    45.6844  -15.8035
            31  C1b C    45.6844  -15.8035
            32  C1b C    45.6844  -15.8035
            33  C1b C    45.6844  -15.8035
            34  C1b C    45.6844  -15.8035
            35  C1b C    45.6844  -15.8035
            36  C1b C    45.6844  -15.8035
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   12  13 1
            11   10  13 1
            12    7  14 1
            13   14  15 1
            14   16  17 1
            15    8  17 1
            16    1  11 1
            17    2   6 1
            18    9  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   21  23 1
            24   23  24 1
            25   24  27 2
            26   24  25 1
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  26 1
BRACKET     1    31.5700  -20.5100   31.5700  -18.9000
            1    34.3000  -18.9000   34.3000  -20.5100
            1  w
  ORIGINAL  1   10  11  13
  REPEAT    1 
            2    38.1500  -20.5100   38.1500  -18.9000
            2    40.8100  -18.9000   40.8100  -20.5100
            2  z
  ORIGINAL  2    6   7  14
  REPEAT    2 
            3    39.2700  -18.3400   39.2700  -16.8000
            3    41.9300  -16.8000   41.9300  -18.3400
            3  y
  ORIGINAL  3    8  16  17
  REPEAT    3 
            4    39.2700  -16.3100   39.2700  -14.6300
            4    41.9300  -14.6300   41.9300  -16.3100
            4  x
  ORIGINAL  4   19  20  21
  REPEAT    4 
            5    45.3600  -16.5900   45.3600  -15.0500
            5    45.9900  -15.0500   45.9900  -16.5900
            5  10
  ORIGINAL  5   25
  REPEAT    5   28  29  30  31  32  33  34  35  36
///
ENTRY       D05566                      Drug
NAME        Polysorbate 40 (NF);
            Polysorbate (INN);
            Tween 40 (TN)
FORMULA     C18H34O6(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     C62H122O26 (approximate)
DBLINKS     CAS: 9005-66-7
            PubChem: 47207230
            ChEBI: 53423
            NIKKAJI: J209.268I
ATOM        36
            1   C1y C    34.0861  -19.1398
            2   C1y C    35.4154  -19.1398
            3   C1y C    35.8263  -17.8755
            4   O2x O    34.7508  -17.0942
            5   C1x C    33.6754  -17.8755
            6   O2a O    36.9775  -19.8696
            7   C1b C    38.1287  -19.2048
            8   O2a O    38.1287  -17.8755
            9   C1c C    36.9775  -17.2109
            10  C1b C    31.3729  -19.2048
            11  O2a O    32.5241  -19.8696
            12  O1a O    29.0705  -19.2048
            13  C1b C    30.2218  -19.8696
            14  C1b C    39.2800  -19.8696
            15  O1a O    40.4312  -19.2048
            16  C1b C    40.4312  -17.8755
            17  C1b C    39.2800  -17.2109
            18  C1b C    36.9776  -15.8108
            19  O2a O    38.1536  -15.1316
            20  C1b C    39.3012  -15.7940
            21  C1b C    40.4221  -15.1465
            22  O1a O    41.5586  -17.2244
            23  O7a O    41.9557  -15.8015
            24  C7a C    43.0831  -15.1504
            25  C1b C    44.2144  -15.8035
            26  C1a C    45.7618  -15.1514
            27  O6a O    43.0830  -13.8167
            28  C1b C    44.2144  -15.8035
            29  C1b C    44.2144  -15.8035
            30  C1b C    44.2144  -15.8035
            31  C1b C    44.2144  -15.8035
            32  C1b C    44.2144  -15.8035
            33  C1b C    44.2144  -15.8035
            34  C1b C    44.2144  -15.8035
            35  C1b C    44.2144  -15.8035
            36  C1b C    44.2144  -15.8035
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   12  13 1
            11   10  13 1
            12    7  14 1
            13   14  15 1
            14   16  17 1
            15    8  17 1
            16    1  11 1
            17    2   6 1
            18    9  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   21  23 1
            24   23  24 1
            25   24  27 2
            26   24  25 1
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  26 1
BRACKET     1    30.1000  -20.5800   30.1000  -18.9700
            1    32.8300  -18.9700   32.8300  -20.5800
            1  w
  ORIGINAL  1   10  11  13
  REPEAT    1 
            2    36.6800  -20.5100   36.6800  -18.9000
            2    39.3400  -18.9000   39.3400  -20.5100
            2  z
  ORIGINAL  2    6   7  14
  REPEAT    2 
            3    37.8000  -18.4100   37.8000  -16.8700
            3    40.4600  -16.8700   40.4600  -18.4100
            3  y
  ORIGINAL  3    8  16  17
  REPEAT    3 
            4    37.8000  -16.3100   37.8000  -14.6300
            4    40.4600  -14.6300   40.4600  -16.3100
            4  x
  ORIGINAL  4   19  20  21
  REPEAT    4 
            5    43.8900  -16.5900   43.8900  -15.0500
            5    44.5200  -15.0500   44.5200  -16.5900
            5  10
  ORIGINAL  5   25
  REPEAT    5   28  29  30  31  32  33  34  35  36
///
ENTRY       D05567                      Drug
NAME        Polysorbate 60 (NF);
            Polysorbate (INN);
            Tween 60 (TN)
FORMULA     C18H34O6(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     C62H126O26 (approximate)
DBLINKS     CAS: 9005-67-8
            PubChem: 47207231
            ChEBI: 53425
            NIKKAJI: J209.268I
ATOM        36
            1   C1y C    28.7661  -19.1398
            2   C1y C    30.0954  -19.1398
            3   C1y C    30.5063  -17.8755
            4   O2x O    29.4308  -17.0942
            5   C1x C    28.3554  -17.8755
            6   O2a O    31.6575  -19.8696
            7   C1b C    32.8087  -19.2048
            8   O2a O    32.8087  -17.8755
            9   C1c C    31.6575  -17.2109
            10  C1b C    26.0529  -19.2048
            11  O2a O    27.2041  -19.8696
            12  O1a O    23.7505  -19.2048
            13  C1b C    24.9018  -19.8696
            14  C1b C    33.9600  -19.8696
            15  O1a O    35.1112  -19.2048
            16  C1b C    35.1112  -17.8755
            17  C1b C    33.9600  -17.2109
            18  C1b C    31.6576  -15.8108
            19  O2a O    32.8336  -15.1316
            20  C1b C    33.9812  -15.7940
            21  C1b C    35.1021  -15.1465
            22  O1a O    36.2386  -17.2244
            23  O7a O    36.6357  -15.8015
            24  C7a C    37.7631  -15.1504
            25  C1b C    38.8944  -15.8035
            26  C1a C    40.4418  -15.1514
            27  O6a O    37.7630  -13.8167
            28  C1b C    38.8944  -15.8035
            29  C1b C    38.8944  -15.8035
            30  C1b C    38.8944  -15.8035
            31  C1b C    38.8944  -15.8035
            32  C1b C    38.8944  -15.8035
            33  C1b C    38.8944  -15.8035
            34  C1b C    38.8944  -15.8035
            35  C1b C    38.8944  -15.8035
            36  C1b C    38.8944  -15.8035
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   12  13 1
            11   10  13 1
            12    7  14 1
            13   14  15 1
            14   16  17 1
            15    8  17 1
            16    1  11 1
            17    2   6 1
            18    9  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   21  23 1
            24   23  24 1
            25   24  27 2
            26   24  25 1
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  26 1
BRACKET     1    24.7800  -20.5100   24.7800  -18.9000
            1    27.5100  -18.9000   27.5100  -20.5100
            1  w
  ORIGINAL  1   10  11  13
  REPEAT    1 
            2    31.3600  -20.5100   31.3600  -18.9000
            2    34.0200  -18.9000   34.0200  -20.5100
            2  z
  ORIGINAL  2    6   7  14
  REPEAT    2 
            3    32.4800  -18.3400   32.4800  -16.8000
            3    35.1400  -16.8000   35.1400  -18.3400
            3  y
  ORIGINAL  3    8  16  17
  REPEAT    3 
            4    32.4800  -16.3100   32.4800  -14.6300
            4    35.1400  -14.6300   35.1400  -16.3100
            4  x
  ORIGINAL  4   19  20  21
  REPEAT    4 
            5    38.5700  -16.5900   38.5700  -15.0500
            5    39.2000  -15.0500   39.2000  -16.5900
            5  10
  ORIGINAL  5   25
  REPEAT    5   28  29  30  31  32  33  34  35  36
///
ENTRY       D05568                      Drug
NAME        Polysorbate 65 (NF);
            Polysorbate (INN);
            Tween 65 (TN)
FORMULA     C6H9O3R3(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     w+x+y+z=20
            C100H194O28 (approximate)
            R= -(C17H35)COO
DBLINKS     CAS: 9005-71-4
            PubChem: 47207232
ATOM        24
            1   C1y C    29.4661   -8.5698
            2   C1y C    30.7954   -8.5698
            3   C1y C    31.2063   -7.3055
            4   O2x O    30.1308   -6.5242
            5   C1x C    29.0554   -7.3055
            6   O2a O    32.3575   -9.2996
            7   C1b C    33.5087   -8.6348
            8   O2a O    33.5087   -7.3055
            9   C1c C    32.3575   -6.6409
            10  C1b C    26.7529   -8.6348
            11  O2a O    27.9041   -9.2996
            12  O1a O    24.4505   -8.6348
            13  C1b C    25.6018   -9.2996
            14  C1b C    34.6600   -9.2996
            15  R   R    35.9512   -8.6348
            16  C1b C    35.8112   -7.3055
            17  C1b C    34.6600   -6.6409
            18  C1b C    32.3576   -5.2408
            19  O2a O    33.5336   -4.5616
            20  C1b C    34.6812   -5.2240
            21  C1b C    35.8021   -4.5765
            22  R   R    37.2886   -6.6544
            23  O2a O    37.4757   -5.2315
            24  R   R    38.6031   -4.5804
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   12  13 1
            11   10  13 1
            12    7  14 1
            13   14  15 1
            14   16  17 1
            15    8  17 1
            16    1  11 1
            17    2   6 1
            18    9  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   21  23 1
            24   23  24 1
BRACKET     1    25.4800   -9.9400   25.4800   -8.2600
            1    28.1400   -8.2600   28.1400   -9.9400
            1  w
  ORIGINAL  1   10  11  13
  REPEAT    1 
            2    32.0600   -9.9400   32.0600   -8.2600
            2    34.7200   -8.2600   34.7200   -9.9400
            2  z
  ORIGINAL  2    6   7  14
  REPEAT    2 
            3    33.1800   -7.8400   33.1800   -6.3000
            3    35.8400   -6.3000   35.8400   -7.8400
            3  y
  ORIGINAL  3    8  16  17
  REPEAT    3 
            4    33.1800   -5.6700   33.1800   -4.0600
            4    35.8400   -4.0600   35.8400   -5.6700
            4  x
  ORIGINAL  4   19  20  21
  REPEAT    4 
///
ENTRY       D05569                      Drug
NAME        Polysorbate 85 (NF);
            Polysorbate (INN);
            Tween 85 (TN)
FORMULA     C6H9O3R3(C2H4O)w(C2H4O)z(C2H4O)y(C2H4O)x
EFFICACY    Pharmaceutic aid (surfactant)
COMMENT     except R= -(C17H35)COO
DBLINKS     CAS: 9005-70-3
            PubChem: 47207233
            NIKKAJI: J209.268I
ATOM        24
            1   C1y C    14.6261   -8.4998
            2   C1y C    15.9554   -8.4998
            3   C1y C    16.3663   -7.2355
            4   O2x O    15.2908   -6.4542
            5   C1x C    14.2154   -7.2355
            6   O2a O    17.5175   -9.2296
            7   C1b C    18.6687   -8.5648
            8   O2a O    18.6687   -7.2355
            9   C1c C    17.5175   -6.5709
            10  C1b C    11.9129   -8.5648
            11  O2a O    13.0641   -9.2296
            12  O1a O     9.6105   -8.5648
            13  C1b C    10.7618   -9.2296
            14  C1b C    19.8200   -9.2296
            15  R   R    21.1112   -8.5648
            16  C1b C    20.9712   -7.2355
            17  C1b C    19.8200   -6.5709
            18  C1b C    17.5176   -5.1708
            19  O2a O    18.6936   -4.4916
            20  C1b C    19.8412   -5.1540
            21  C1b C    20.9621   -4.5065
            22  R   R    22.4486   -6.5844
            23  O2a O    22.6357   -5.1615
            24  R   R    23.7631   -4.5104
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   12  13 1
            11   10  13 1
            12    7  14 1
            13   14  15 1
            14   16  17 1
            15    8  17 1
            16    1  11 1
            17    2   6 1
            18    9  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  22 1
            23   21  23 1
            24   23  24 1
BRACKET     1    10.6400   -9.8000   10.6400   -8.1200
            1    13.3000   -8.1200   13.3000   -9.8000
            1  w
  ORIGINAL  1   10  11  13
  REPEAT    1 
            2    17.2200   -9.8000   17.2200   -8.1200
            2    19.8800   -8.1200   19.8800   -9.8000
            2  z
  ORIGINAL  2    6   7  14
  REPEAT    2 
            3    18.3400   -7.7700   18.3400   -6.2300
            3    21.0000   -6.2300   21.0000   -7.7700
            3  y
  ORIGINAL  3    8  16  17
  REPEAT    3 
            4    18.3400   -5.6000   18.3400   -3.9200
            4    21.0000   -3.9200   21.0000   -5.6000
            4  x
  ORIGINAL  4   19  20  21
  REPEAT    4 
///
ENTRY       D05570                      Drug
NAME        Polyurethane foam (USAN);
            Ostamer (TN)
REMARK      Same as: C19598
EFFICACY    Prosthetic aid (internal bone splint)
DBLINKS     CAS: 9009-54-5
            PubChem: 47207234
            ChEBI: 82586
            NIKKAJI: J335.612D
///
ENTRY       D05571                      Drug
NAME        Polyvinyl acetate phthalate (NF)
EFFICACY    Pharmaceutic aid (coating agent)
DBLINKS     PubChem: 47207235
///
ENTRY       D05572                      Drug
NAME        Porfiromycin (USAN/INN)
FORMULA     C16H20N4O5
EXACT_MASS  348.1434
MOL_WEIGHT  348.3538
EFFICACY    Antibacterial, Antineoplastic
COMMENT     Porfiromycin is a Mitomycin C [DR:D00208] derivative.
            DNA synthesis inhibitor
DBLINKS     CAS: 801-52-5
            PubChem: 47207236
            LigandBox: D05572
            NIKKAJI: J100.940K
ATOM        25
            1   C1z C    33.0073  -18.6213
            2   N1y N    32.1836  -19.8073
            3   C1y C    34.3685  -19.0536
            4   C1y C    32.1836  -17.4880
            5   C2y C    30.8517  -19.3748
            6   C1x C    33.0366  -20.8647
            7   C1y C    34.3919  -20.4614
            8   N1y N    35.6069  -19.7664
            9   C2y C    30.8517  -17.9670
            10  C5x C    29.6424  -20.0876
            11  C5x C    29.6424  -17.2309
            12  C2y C    28.3163  -19.4099
            13  O5x O    29.6424  -21.4838
            14  C2y C    28.3689  -17.9788
            15  O5x O    29.6134  -15.8639
            16  C1a C    27.1480  -20.1168
            17  N1a N    27.1480  -17.2893
            18  O2a O    33.9190  -17.1260
            19  C1a C    37.0184  -19.7685
            20  C1b C    32.1836  -16.0880
            21  O7a O    33.4030  -15.3839
            22  C7a C    33.4027  -14.0001
            23  O6a O    32.1806  -13.2947
            24  N1a N    34.6055  -13.3053
            25  C1a C    35.3190  -17.1260
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 1
            17    5   9 2
            18    6   7 1
            19    7   8 1
            20   12  14 2
            21    1  18 1 #Down
            22    8  19 1
            23    4  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   22  23 2
            27   22  24 1
            28   18  25 1
///
ENTRY       D05574                      Drug
NAME        Potash, sulfurated (USP);
            Sulfurated potash
EFFICACY    Pharmaceutic aid (source of sulfide)
DBLINKS     CAS: 39365-88-3
            PubChem: 47207238
///
ENTRY       D05575                      Drug
NAME        Pramipexole (USAN/INN)
FORMULA     C10H17N3S
EXACT_MASS  211.1143
MOL_WEIGHT  211.3271
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01967  Antiparkinson agent
REMARK      ATC code: N04BC05
            Chemical structure group: DG00863
            Product (DG00863): D00559<JP/US>
EFFICACY    Antiparkinsonian, Antidepressant, Dopamine receptor agonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
INTERACTION  
DBLINKS     CAS: 104632-26-0
            PubChem: 47207239
            ChEBI: 8356
            PDB-CCD: G6L
            LigandBox: D05575
            NIKKAJI: J419.937E
ATOM        14
            1   C8y C    21.1335  -18.9431
            2   C8y C    21.1744  -17.5455
            3   N5x N    22.5777  -19.3681
            4   C1x C    20.0330  -19.6475
            5   C1x C    20.0274  -16.8467
            6   S2x S    22.5720  -17.1086
            7   C8y C    23.3987  -18.2384
            8   C1x C    18.8276  -18.9548
            9   C1y C    18.8219  -17.5513
            10  N1a N    24.8023  -18.2793
            11  N1b N    17.6048  -16.8524
            12  C1b C    16.3936  -17.5572
            13  C1b C    15.1884  -16.8583
            14  C1a C    13.9771  -17.5629
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    6   7 1
            15    8   9 1
///
ENTRY       D05576                      Drug
NAME        Potassium benzoate (NF)
FORMULA     C7H5O2. K
EXACT_MASS  159.9927
MOL_WEIGHT  160.2117
EFFICACY    Pharmaceutic aid (preservative)
DBLINKS     CAS: 582-25-2
            PubChem: 47207240
            LigandBox: D05576
            NIKKAJI: J43.329B
ATOM        10
            1   C8x C    12.6700  -17.7100
            2   C8x C    12.6700  -19.1100
            3   C8x C    13.8824  -19.8100
            4   C8x C    15.0949  -19.1100
            5   C8x C    15.0949  -17.7100
            6   C8y C    13.8824  -17.0100
            7   C6a C    13.8824  -15.6102
            8   O6a O    12.6532  -14.9003
            9   O6a O    15.0780  -14.9198 #-
            10  Z   K    16.8700  -14.9100 #+
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
///
ENTRY       D05577                      Drug
NAME        Potassium chloride K 42 (USAN)
FORMULA     K. Cl
EXACT_MASS  76.9313
MOL_WEIGHT  74.5513
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207241
ATOM        2
            1   Z   K    21.8400  -16.1467 #+
            2   X   Cl   24.7333  -16.1467 #-
BOND        0
///
ENTRY       D05578                      Drug
NAME        Potassium citrate (USP);
            Urocit-K (TN)
FORMULA     C6H5O7. 3K. H2O
EXACT_MASS  323.9052
MOL_WEIGHT  324.4099
REMARK      ATC code: A12BA02
            Product: D05578<US>
            Product (mixture): D05624<JP>
EFFICACY    Alkalizer
  DISEASE   Renal tubular acidosis [DS:H02310]
            Calcium oxalate nephrolithiasis [DS:H02145]
COMMENT     Component of Ulalyt (TN)
INTERACTION  
DBLINKS     CAS: 6100-05-6
            PubChem: 47207242
            ChEBI: 64746
            LigandBox: D05578
            NIKKAJI: J99.253D
ATOM        17
            1   C1d C    23.8765  -15.9945
            2   C1b C    22.6653  -16.6908
            3   C1b C    25.0878  -16.6848
            4   C6a C    24.5670  -14.7773
            5   O1a O    23.1684  -14.7773
            6   C6a C    21.4598  -16.0003
            7   C6a C    25.0761  -18.0835
            8   O6a O    23.8589  -13.5603 #-
            9   O6a O    25.9714  -14.7773
            10  O6a O    20.2487  -16.7025 #-
            11  O6a O    21.5181  -14.6019
            12  O6a O    26.2874  -18.7856 #-
            13  O6a O    23.8589  -18.7797
            14  Z   K    18.4800  -16.7300 #+
            15  Z   K    25.7600  -13.5800 #+
            16  Z   K    27.9300  -18.7600 #+
            17  O0  O    29.8900  -15.9600
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       D05579                      Drug
NAME        Potassium glucaldrate (USAN/INN);
            Aciquel (TN)
FORMULA     C6H10O7. K. Al. 2H2O. 2OH
EXACT_MASS  330.0145
MOL_WEIGHT  330.2645
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 23835-15-6
            PubChem: 47207243
            LigandBox: D05579
ATOM        19
            1   C6a C    36.1617  -35.9919
            2   C1c C    36.1617  -34.6192
            3   O6a O    34.0341  -36.7468 #-
            4   O6a O    37.2830  -36.7837
            5   C1c C    37.3504  -33.9329
            6   C1c C    38.5392  -34.6192
            7   C1c C    39.7279  -33.9329
            8   C1b C    40.9166  -34.6192
            9   O1a O    42.1054  -33.9329
            10  O1a O    37.3504  -32.5605
            11  O1a O    38.5392  -35.9917
            12  O1a O    39.7279  -32.5603
            13  O1a O    34.0341  -34.0015 #-
            14  Z   K    24.2884  -35.1683 #+
            15  O0  O    31.7007  -32.6289
            16  O0  O    29.2985  -34.0015 #-
            17  O0  O    29.2985  -36.7468 #-
            18  O0  O    31.7007  -38.1194
            19  Z   Al   31.7007  -35.3742 #3+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    2  13 1
///
ENTRY       D05580                      Drug
NAME        Potassium guaiacolsulfonate (USP);
            Potassium guaiacolsulfonate hydrate
FORMULA     (C7H7O2. SO3K)2. H2O
EXACT_MASS  501.9408
MOL_WEIGHT  502.5968
REMARK      ATC code: R05CA09
            Chemical structure group: DG01068
EFFICACY    Expectorant
DBLINKS     CAS: 78247-49-1
            PubChem: 47207244
///
ENTRY       D05581                      Drug
NAME        Potassium metabisulfite (NF)
FORMULA     S2O5. 2K
EXACT_MASS  221.8461
MOL_WEIGHT  222.3236
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 16731-55-8
            PubChem: 47207245
            LigandBox: D05581
            NIKKAJI: J43.952E
ATOM        9
            1   O1d O    21.5324  -16.1650 #-
            2   S4a S    22.7443  -15.4653
            3   S4a S    23.9561  -16.1650
            4   O1d O    25.1688  -15.4638 #-
            5   O1d O    23.9621  -17.5688
            6   O1d O    21.5357  -14.7691
            7   O1d O    23.9601  -14.7675
            8   Z   K    19.5747  -16.4004 #+
            9   Z   K    26.8061  -15.4673 #+
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     2   6 2
            6     2   7 2
///
ENTRY       D05582                      Drug
NAME        Potassium metaphosphate (NF)
FORMULA     PO3. K
EXACT_MASS  117.9222
MOL_WEIGHT  118.0703
EFFICACY    Pharmaceutic aid (buffering agent)
DBLINKS     CAS: 7790-53-6
            PubChem: 47207246
            ChEBI: 148438
            LigandBox: D05582
            NIKKAJI: J43.944D
ATOM        5
            1   P1b P    16.1000  -13.7900
            2   O1c O    17.2900  -13.0900
            3   O1c O    14.9100  -13.0900
            4   O1c O    16.1000  -15.1900 #-
            5   Z   K    17.7800  -15.1900 #+
BOND        3
            1     1   2 2
            2     1   3 2
            3     1   4 1
///
ENTRY       D05583                      Drug
NAME        Potassium sodium tartrate (USP)
FORMULA     C4H4O6. 4H2O. K. Na
EXACT_MASS  281.9965
MOL_WEIGHT  282.2201
EFFICACY    Laxative
DBLINKS     CAS: 6381-59-5
            PubChem: 47207247
            LigandBox: D05583
            NIKKAJI: J99.229A
ATOM        16
            1   O6a O    20.0431  -17.9206 #-
            2   C6a C    21.2556  -18.6206
            3   C1c C    22.4681  -17.9206
            4   C1c C    23.6805  -18.6206
            5   C6a C    24.8931  -17.9206
            6   O6a O    26.1055  -18.6206 #-
            7   O6a O    21.2556  -20.0205
            8   O1a O    22.4681  -16.5205
            9   O1a O    23.6805  -20.0206
            10  O6a O    24.8931  -16.5208
            11  Z   K    17.7800  -17.8500 #+
            12  Z   Na   28.2100  -18.6200 #+
            13  O0  O    33.3200  -18.6900
            14  O0  O    33.3200  -18.6900
            15  O0  O    33.3200  -18.6900
            16  O0  O    33.3200  -18.6900
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Down
            9     5  10 2
BRACKET     1    31.1500  -19.6700   31.1500  -17.7100
            1    34.0900  -17.7100   34.0900  -19.6700
            1  4
  ORIGINAL  1   13
  REPEAT    1   14  15  16
///
ENTRY       D05584                      Drug
NAME        Povidone I 125 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207248
///
ENTRY       D05585                      Drug
NAME        Povidone I 131 (USAN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207249
///
ENTRY       D05587                      Drug
NAME        Practolol (USAN)
FORMULA     C14H22N2O3
EXACT_MASS  266.163
MOL_WEIGHT  266.3361
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C11696
            ATC code: C07AB01
EFFICACY    Antiarrhythmic, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 6673-35-4
            PubChem: 47207250
            ChEBI: 258351
            LigandBox: D05587
            NIKKAJI: J8.428J
ATOM        19
            1   C8y C    16.1700  -14.8400
            2   C8x C    14.9800  -15.5400
            3   C8x C    17.4300  -15.5400
            4   O2a O    16.1700  -13.4400
            5   C8x C    14.9800  -16.9400
            6   C8x C    17.4300  -16.9400
            7   C1b C    17.3600  -12.7400
            8   C8y C    16.2400  -17.6400
            9   C1c C    18.6200  -13.3700
            10  N1b N    16.2400  -19.0400
            11  C1b C    19.8100  -12.6700
            12  O1a O    18.6200  -14.7700
            13  C5a C    15.0500  -19.7400
            14  N1b N    21.0000  -13.3700
            15  C1a C    13.8600  -19.0400
            16  O5a O    15.0500  -21.1400
            17  C1c C    22.1900  -12.6700
            18  C1a C    23.4500  -13.3000
            19  C1a C    22.1900  -11.2700
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19    6   8 2
///
ENTRY       D05588                      Drug
NAME        Pradefovir mesylate (USAN)
FORMULA     C17H19ClN5O4P. CH4SO3
EXACT_MASS  519.0744
MOL_WEIGHT  519.8963
EFFICACY    Antiviral, Reverse transcriptase inhibitor
COMMENT     Active form of prodrug: Adefovir [DR:D02768]
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 625095-61-6
            PubChem: 47207251
            LigandBox: D05588
ATOM        33
            1   P1b P    20.5100  -16.5200
            2   O2x O    20.5100  -15.1200
            3   O3b O    20.5100  -17.9200
            4   O2x O    19.3200  -17.2200
            5   C1y C    18.1300  -16.5200
            6   C1x C    18.1300  -15.1200
            7   C1x C    19.3200  -14.4200
            8   C8y C    26.6700  -14.7000
            9   C8y C    26.6700  -13.2300
            10  N4y N    25.3400  -15.1200
            11  N5x N    27.9300  -15.3300
            12  N5x N    25.3400  -12.8100
            13  C8y C    27.9300  -12.6000
            14  C8x C    24.5000  -14.0000
            15  C1b C    25.3400  -16.5200
            16  C8x C    29.1200  -14.7000
            17  N5x N    29.1200  -13.2300
            18  C1b C    24.1500  -17.2200
            19  O2a O    22.8900  -16.5200
            20  C1b C    21.7000  -17.2200
            21  N1a N    27.9300  -11.2700
            22  C8y C    16.8700  -17.2200
            23  C8x C    16.8700  -18.6200
            24  C8x C    15.6800  -19.3200
            25  C8x C    14.4900  -18.6200
            26  C8y C    14.4900  -17.2200
            27  C8x C    15.6800  -16.5200
            28  X   Cl   13.3000  -16.5200
            29  O1d O    34.1600  -15.8900
            30  S4a S    34.1600  -17.2900
            31  C1a C    32.7600  -17.2900
            32  O1d O    35.5600  -17.2900
            33  O1d O    34.1600  -18.6900
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   2 1
            8     9  12 1
            9     9  13 1
            10   10  14 1
            11   10  15 1
            12   11  16 2
            13   13  17 2
            14   15  18 1
            15   18  19 1
            16   19  20 1
            17   12  14 2
            18   16  17 1
            19    8   9 2
            20    8  10 1
            21    8  11 1
            22   13  21 1
            23    1  20 1 #Down
            24    5  22 1 #Down
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   26  28 1
            32   29  30 2
            33   30  31 1
            34   30  32 1
            35   30  33 2
///
ENTRY       D05589                      Drug
NAME        Pralatrexate (JAN/USAN/INN);
            10-Propargyl-10-deazaaminopterin;
            Folotyn (TN)
FORMULA     C23H23N7O5
EXACT_MASS  477.1761
MOL_WEIGHT  477.4726
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
REMARK      Therapeutic category: 4229
            ATC code: L01BA05
            Product: D05589<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Peripheral T-cell lymphoma [DS:H01892]
COMMENT     Pralatrexate has high affinity for reduced folate carrier 1 (RFC-1) [HSA:6573] [KO:K14609]
            Treatment of malignancies
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 146464-95-1
            PubChem: 47207252
            ChEBI: 71223
            LigandBox: D05589
            NIKKAJI: J557.257F
ATOM        35
            1   C8y C    25.6200  -15.8200
            2   C8y C    25.6200  -14.4200
            3   N5x N    26.8800  -16.5200
            4   C8y C    24.4300  -16.5200
            5   N5x N    26.8800  -13.7200
            6   N5x N    24.4300  -13.7200
            7   C8y C    28.1400  -15.8200
            8   N5x N    23.2400  -15.8200
            9   N1a N    24.4300  -17.9200
            10  C8x C    28.1400  -14.4200
            11  C8y C    23.2400  -14.4200
            12  C1b C    29.3300  -16.5200
            13  N1a N    21.9800  -13.7200
            14  C1c C    30.5200  -15.8200
            15  C8y C    31.7100  -16.5200
            16  C1b C    30.5200  -14.4200
            17  C3b C    31.7100  -13.7200
            18  C3a C    32.9700  -13.0200
            19  C8x C    31.6986  -17.9200
            20  C8x C    32.9053  -18.6298
            21  C8y C    34.1934  -17.9397
            22  C8x C    34.1348  -16.5397
            23  C8x C    32.9281  -15.8299
            24  C5a C    35.3757  -18.6143
            25  N1b N    36.5628  -17.9207
            26  O5a O    35.3830  -20.0196
            27  C1c C    37.7612  -18.6045
            28  C1b C    38.9401  -17.9159
            29  C1b C    40.1426  -18.6022
            30  C6a C    41.3194  -17.9148
            31  C6a C    37.7688  -20.0195
            32  O6a O    39.0085  -20.7268
            33  O6a O    36.5833  -20.7125
            34  O6a O    42.5228  -18.6017
            35  O6a O    41.3124  -16.5201
BOND        37
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15    7  10 1
            16    8  11 1
            17   14  16 1
            18   16  17 1
            19   17  18 3
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1 #Up
            34   31  32 1
            35   31  33 2
            36   30  34 1
            37   30  35 2
///
ENTRY       D05590                      Drug
NAME        Pralidoxime mesylate (USAN)
FORMULA     C7H9N2O. CH3SO3
EXACT_MASS  232.0518
MOL_WEIGHT  232.2569
REMARK      ATC code: V03AB04
            Chemical structure group: DG01153
            Product (DG01153): D00469<US> D01572<JP>
EFFICACY    Antidote (organicphosphorus compound), Acetylcholinesterase (AChE) reactivator
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 154-97-2
            PubChem: 47207253
            ChEBI: 50240
            LigandBox: D05590
            NIKKAJI: J252.987D
ATOM        15
            1   C8y C    23.2283  -18.4177
            2   N5y N    22.0116  -17.7100 #+
            3   C8x C    23.2283  -19.8160
            4   C2b C    24.4452  -17.7100
            5   C8x C    20.8006  -18.4177
            6   C1a C    22.0116  -16.3235
            7   C8x C    22.0116  -20.5237
            8   N2b N    25.6444  -18.4177
            9   C8x C    20.8006  -19.8160
            10  O1b O    26.8669  -17.7100
            11  O1d O    31.6296  -17.2429
            12  S4a S    31.6296  -18.6389
            13  C1a C    30.2338  -18.6389
            14  O1d O    33.0256  -18.6389 #-
            15  O1d O    31.6296  -20.0348
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     8  10 1
            10    7   9 1
            11   11  12 2
            12   12  13 1
            13   12  14 1
            14   12  15 2
///
ENTRY       D05591                      Drug
NAME        Plauracin (USAN/INN)
EFFICACY    Growth stimulant (veterinary)
DBLINKS     CAS: 62107-94-2
            PubChem: 47207254
///
ENTRY       D05592                      Drug
NAME        Pramiracetam hydrochloride (USAN);
            Amacetam hydrochloride
FORMULA     C14H27N3O2. HCl
EXACT_MASS  305.187
MOL_WEIGHT  305.844
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
REMARK      ATC code: N06BX16
            Chemical structure group: DG00981
EFFICACY    Nootropic
DBLINKS     CAS: 75733-50-5
            PubChem: 47207255
            LigandBox: D05592
ATOM        20
            1   N1y N    22.3751  -18.7045
            2   C1b C    23.5814  -17.9959
            3   C5x C    21.2390  -17.8787
            4   C1x C    21.9359  -20.0339
            5   C5a C    24.7879  -18.6927
            6   C1x C    20.1030  -18.7045
            7   O5x O    21.2215  -16.4791
            8   C1x C    20.5363  -20.0339
            9   N1b N    26.0002  -17.9901
            10  O5a O    24.7820  -20.0925
            11  C1b C    27.1909  -18.6752
            12  C1b C    28.3727  -17.9905
            13  N1c N    29.5688  -18.6788
            14  C1c C    30.7538  -17.9924
            15  C1c C    29.5711  -20.0897
            16  C1a C    30.7612  -20.7746
            17  C1a C    28.3365  -20.8052
            18  C1a C    31.9483  -18.6798
            19  C1a C    30.7519  -16.5902
            20  X   Cl   35.9100  -18.8300
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   15  17 1
            18   14  18 1
            19   14  19 1
///
ENTRY       D05593                      Drug
NAME        Pramiracetam sulfate (USAN);
            Amacetam sulfate
FORMULA     C14H27N3O2. H2SO4
EXACT_MASS  367.1777
MOL_WEIGHT  367.4616
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
REMARK      ATC code: N06BX16
            Chemical structure group: DG00981
EFFICACY    Nootropic
DBLINKS     CAS: 72869-16-0
            PubChem: 47207256
            LigandBox: D05593
            NIKKAJI: J400.158C
ATOM        24
            1   N1y N     5.3964   -5.4891
            2   C1b C     6.6081   -4.7773
            3   C5x C     4.2551   -4.6596
            4   C1x C     4.9552   -6.8246
            5   C5a C     7.8201   -5.4773
            6   C1x C     3.1140   -5.4891
            7   O5x O     4.2375   -3.2537
            8   C1x C     3.5492   -6.8246
            9   N1b N     9.0379   -4.7715
            10  O5a O     7.8141   -6.8834
            11  C1b C    10.2339   -5.4597
            12  C1b C    11.4211   -4.7719
            13  N1c N    12.6226   -5.4633
            14  C1c C    13.8130   -4.7738
            15  C1c C    12.6249   -6.8806
            16  C1a C    13.8204   -7.5686
            17  C1a C    11.3847   -7.5993
            18  C1a C    15.0129   -5.4643
            19  C1a C    13.8111   -3.3653
            20  S4a S    20.2508   -5.6300
            21  O1d O    20.2508   -4.2309
            22  O1d O    20.2508   -7.0290
            23  O1d O    18.8516   -5.6300
            24  O1d O    21.6498   -5.6300
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   15  17 1
            18   14  18 1
            19   14  19 1
            20   20  21 2
            21   20  22 2
            22   20  23 1
            23   20  24 1
///
ENTRY       D05594                      Drug
NAME        Pramlintide (USAN/INN)
FORMULA     C171H267N51O53S2
EXACT_MASS  3946.9207
MOL_WEIGHT  3949.3896
SEQUENCE    Lys Cys Asn Thr Ala Thr Cys Ala Thr Gln Arg Leu Ala Asn Phe Leu
            Val His Ser Ser Asn Asn Phe Gly Pro Ile Leu Pro Pro Thr Asn Val
            Gly Ser Asn Thr Tyr-NH2 (Disulfide bridge: 2-7)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      ATC code: A10BX05
            Chemical structure group: DG00120
            Product (DG00120): D05595<US>
EFFICACY    Antidiabetic
COMMENT     analog of Amylin [CPD:C16130]
INTERACTION  
DBLINKS     CAS: 151126-32-8
            PubChem: 47207257
///
ENTRY       D05595                      Drug
NAME        Pramlintide acetate (USAN);
            Symlin (TN)
FORMULA     (C171H267N51O53S2)x. (C2H4O2)x. yH2O
SEQUENCE    Lys Cys Asn Thr Ala Thr Cys Ala Thr Gln Arg Leu Ala Asn Phe Leu
            Val His Ser Ser Asn Asn Phe Gly Pro Ile Leu Pro Pro Thr Asn Val
            Gly Ser Asn Thr Tyr-NH2 (Disulfide bridge: 2-7)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      ATC code: A10BX05
            Chemical structure group: DG00120
            Product (DG00120): D05595<US>
EFFICACY    Antidiabetic
  DISEASE   Type 1 or type 2 diabetes [DS:H00408 H00409]
COMMENT     analog of Amylin [CPD:C16130]
            Treatment of metabolic disorders
INTERACTION  
DBLINKS     CAS: 196078-30-5
            PubChem: 47207258
///
ENTRY       D05596                      Drug
NAME        Pranolium chloride (USAN/INN)
FORMULA     C18H26NO2. Cl
EXACT_MASS  323.1652
MOL_WEIGHT  323.8575
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 42879-47-0
            PubChem: 47207259
            LigandBox: D05596
            NIKKAJI: J244.477A
ATOM        22
            1   C8x C     6.2300  -15.3300
            2   C8x C     6.2300  -16.7300
            3   C8x C     7.4424  -17.4300
            4   C8y C     8.6549  -16.7300
            5   C8y C     8.6549  -15.3300
            6   C8x C     7.4424  -14.6300
            7   C8x C     9.8673  -17.4300
            8   C8x C    11.0797  -16.7300
            9   C8x C    11.0797  -15.3300
            10  C8y C     9.8673  -14.6300
            11  O2a O     9.8673  -13.2300
            12  C1b C    11.0818  -12.5288
            13  C1c C    12.2783  -13.2198
            14  C1b C    13.4651  -12.5346
            15  O1a O    12.2784  -14.6297
            16  N1d N    14.6566  -13.2228 #+
            17  C1c C    15.8460  -12.5361
            18  C1a C    17.0362  -13.2235
            19  C1a C    15.8462  -11.1302
            20  C1a C    13.6666  -14.2127
            21  C1a C    15.6465  -14.2127
            22  X   Cl   13.5100  -11.0600 #-
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   16  20 1
            22   16  21 1
///
ENTRY       D05597                      Drug
NAME        Prasugrel hydrochloride (JAN/USAN);
            Effient (TN)
FORMULA     C20H20FNO3S. HCl
EXACT_MASS  409.0915
MOL_WEIGHT  409.902
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02892  CYP2B6 inhibitor
REMARK      Therapeutic category: 3399
            ATC code: B01AC22
            Product: D05597<JP/US>
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
  DISEASE   Unstable angina [DS:H01632]
            Myocardial infarction [DS:H01730]
COMMENT     Thienopyridine derivative
TARGET      P2RY12 [HSA:64805] [KO:K04298]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
INTERACTION CYP inhibition: CYP2B6 [HSA:1555]
DBLINKS     CAS: 389574-19-0
            PubChem: 47207260
            ChEBI: 87697
            LigandBox: D05597
ATOM        27
            1   N1y N    17.0100  -15.7500
            2   C1x C    17.0100  -14.3500
            3   C1x C    18.2000  -13.6500
            4   C8y C    19.4600  -14.3500
            5   C8y C    19.4600  -15.7500
            6   C1x C    18.2000  -16.4500
            7   S2x S    20.7900  -13.9300
            8   C8y C    21.5600  -15.0500
            9   C8x C    20.7900  -16.1700
            10  O7a O    22.9600  -15.0500
            11  C7a C    23.6600  -13.8600
            12  C1a C    25.0600  -13.8600
            13  O6a O    22.9600  -12.6700
            14  C1c C    15.8200  -16.4500
            15  C8y C    14.6300  -15.7500
            16  C5a C    15.8200  -17.8500
            17  O5a O    17.0100  -18.5500
            18  C1y C    14.6300  -18.5500
            19  C8y C    14.6300  -14.3500
            20  C8x C    13.3700  -13.6500
            21  C8x C    12.1800  -14.3500
            22  C8x C    12.1800  -15.7500
            23  C8x C    13.3700  -16.4500
            24  C1x C    13.2300  -18.5500
            25  C1x C    13.9300  -19.7400
            26  X   F    15.8200  -13.6500
            27  X   Cl   24.7800  -18.0600
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    1  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 2
            19   16  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   18  24 1
            27   24  25 1
            28   25  18 1
            29   19  26 1
///
ENTRY       D05598                      Drug
NAME        Pravadoline maleate (USAN)
FORMULA     C23H26N2O3. C4H4O4
EXACT_MASS  494.2053
MOL_WEIGHT  494.5363
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
EFFICACY    Analgesic
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 92623-84-2
            PubChem: 47207261
            LigandBox: D05598
ATOM        36
            1   C8x C    18.6637  -18.7157
            2   C8x C    18.6637  -17.3208
            3   C8x C    19.8493  -16.6233
            4   C8y C    21.1048  -17.3208
            5   C8y C    21.1048  -18.7157
            6   C8x C    19.8493  -19.4133
            7   N4y N    22.4301  -16.9023
            8   C8y C    23.1973  -18.0184
            9   C8y C    22.4301  -19.1342
            10  C1a C    24.5923  -18.0184
            11  C1b C    22.4301  -15.5036
            12  C1b C    23.6427  -14.8033
            13  N1y N    24.8569  -15.5042
            14  C1x C    24.8575  -16.9236
            15  C1x C    26.0691  -17.6224
            16  O2x O    27.2801  -16.9225
            17  C1x C    27.2795  -15.5032
            18  C1x C    26.0679  -14.8043
            19  C5a C    22.4301  -20.5329
            20  O5a O    21.2181  -21.2327
            21  C8y C    23.6644  -21.2453
            22  C8x C    23.6650  -22.6583
            23  C8x C    24.8767  -23.3571
            24  C8y C    26.0877  -22.6573
            25  C8x C    26.0871  -21.2442
            26  C8x C    24.8754  -20.5454
            27  O2a O    27.2952  -23.3537
            28  C1a C    28.4856  -22.6655
            29  C2b C    33.0276  -17.8397
            30  C2b C    31.2180  -17.8397
            31  C6a C    30.5915  -19.0230
            32  C6a C    33.6541  -19.0230
            33  O6a O    31.2180  -20.2062
            34  O6a O    33.0276  -20.2062
            35  O6a O    35.0463  -19.0230
            36  O6a O    29.2690  -19.0230
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    9  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   29  30 2
            33   30  31 1
            34   29  32 1
            35   31  33 2
            36   32  34 1
            37   32  35 2
            38   31  36 1
///
ENTRY       D05599                      Drug
NAME        Prazarelix acetate (USAN)
FORMULA     C80H102ClN23O12. (C2H4O2)x
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
            Treatment of uterine fibroids, endometriosis, and prostate cancer
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 134485-10-2
            PubChem: 47207262
///
ENTRY       D05600            Mixture   Drug
NAME        Prednazate (USAN/INN)
FORMULA     C25H32O8. C21H26ClN3OS
EXACT_MASS  863.3582
MOL_WEIGHT  864.4854
COMPONENT   Prednisolone hemisuccinate [DR:D02156], Perphenazine [DR:D00503]
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 5714-75-0
            PubChem: 47207263
            LigandBox: D05600
ATOM        60
            1   C1y C     9.3817   -8.9580
            2   C1y C     8.1701   -9.6104
            3   C1z C     9.3817   -7.5600
            4   C1x C    11.8049   -8.9580
            5   C1y C     7.0051   -8.9114
            6   C1x C     8.1701  -11.0084
            7   C1z C    10.5933   -6.9076
            8   C1x C     8.2167   -6.8610
            9   C1a C     9.3351   -6.1384
            10  C1x C    11.8049   -7.6066
            11  C1z C     5.7935   -9.6104
            12  C1y C     7.0051   -7.5600
            13  C1x C     6.9585  -11.7073
            14  C5a C    10.5933   -5.5096
            15  O1a O    11.8981   -6.5348
            16  C2y C     5.7935  -11.0084
            17  C2x C     4.5819   -8.9114
            18  C1a C     5.7935   -8.3056
            19  O1a O     5.7935   -6.8610
            20  C1b C    11.7583   -4.8106
            21  O5a O     9.3817   -4.8106
            22  C2x C     4.5819  -11.7073
            23  C2x C     3.4170   -9.6104
            24  O7a O    12.9698   -5.5096
            25  C5x C     3.4170  -11.0084
            26  C7a C    14.1348   -4.8106
            27  O5x O     2.2054  -11.7073
            28  C1b C    15.3464   -5.5096
            29  O6a O    14.1348   -3.4127
            30  C1b C    16.5580   -4.8106
            31  C6a C    17.7696   -5.5096
            32  O6a O    18.9346   -4.8106
            33  O6a O    17.7696   -6.9076
            34  N1y N    19.5152  -10.2683
            35  C8y C    18.3019  -10.9623
            36  C8y C    20.7111  -10.9623
            37  C8y C    18.3019  -12.3565
            38  C8x C    17.1001  -10.2683
            39  C8y C    20.7111  -12.3565
            40  C8x C    21.9069  -10.2683
            41  S2x S    19.5152  -13.0565
            42  C8x C    17.1001  -13.0565
            43  C8x C    15.8869  -10.9623
            44  C8x C    21.9069  -13.0565
            45  C8y C    23.1204  -10.9623
            46  C8x C    15.8869  -12.3565
            47  C8x C    23.1204  -12.3565
            48  C1b C    19.5201   -8.8450
            49  C1b C    20.6920   -8.1332
            50  C1b C    20.7456   -6.7420
            51  N1y N    21.8811   -6.0269
            52  C1x C    23.0984   -6.7107
            53  C1x C    24.3040   -5.9957
            54  N1y N    24.2875   -4.5941
            55  C1x C    23.0702   -3.9103
            56  C1x C    21.9347   -4.6253
            57  C1b C    25.5280   -3.8585
            58  C1b C    26.7414   -4.5406
            59  O1a O    27.9571   -3.8195
            60  X   Cl   24.3456  -10.2518
BOND        66
            1     3   7 1
            2     3   8 1
            3     3   9 1 #Up
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     7  15 1 #Down
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1 #Up
            14   14  20 1
            15   14  21 2
            16   16  22 2
            17   17  23 2
            18   20  24 1
            19   22  25 1
            20   24  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   23  25 1
            28    1   2 1
            29   28  30 1
            30    1   3 1
            31   30  31 1
            32    1   4 1
            33   31  32 1
            34    2   5 1
            35   31  33 2
            36    2   6 1
            37   34  35 1
            38   34  36 1
            39   35  37 2
            40   35  38 1
            41   36  39 2
            42   36  40 1
            43   37  41 1
            44   37  42 1
            45   38  43 2
            46   39  44 1
            47   40  45 2
            48   42  46 2
            49   44  47 2
            50   39  41 1
            51   43  46 1
            52   45  47 1
            53   34  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   54  57 1
            64   57  58 1
            65   58  59 1
            66   45  60 1
///
ENTRY       D05601                      Drug
NAME        Prednicarbate (USP/INN);
            Dermatop (TN)
FORMULA     C27H36O8
EXACT_MASS  488.241
MOL_WEIGHT  488.5699
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC18
            Product: D05601<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 73771-04-7
            PubChem: 47207264
            LigandBox: D05601
            NIKKAJI: J12.640C
ATOM        35
            1   C2x C     6.5451   -9.4485
            2   C5x C     6.5451  -10.8154
            3   C2x C     7.7290  -11.4990
            4   C2y C     8.9128  -10.8154
            5   C1z C     8.9128   -9.4485
            6   C2x C     7.7290   -8.7650
            7   C1x C    10.0967  -11.4990
            8   C1x C    11.2804  -10.8154
            9   C1y C    11.2804   -9.4485
            10  C1y C    10.0967   -8.7650
            11  C1y C    12.4643   -8.7650
            12  C1z C    12.4643   -7.3980
            13  C1x C    11.2804   -6.7145
            14  C1y C    10.0967   -7.3980
            15  C1x C    14.8319   -8.7650
            16  C1x C    14.8319   -7.3980
            17  C1z C    13.6481   -6.7145
            18  C5a C    13.6481   -4.9324
            19  O7a O    14.8319   -6.0311
            20  C7a C    16.0188   -6.6993
            21  O6a O    16.0486   -8.0576
            22  O7a O    17.1802   -5.9943
            23  C1b C    18.3787   -6.6517
            24  C1a C    19.5311   -5.9522
            25  C1a C    12.4643   -6.1678
            26  O1a O     8.9148   -6.7157
            27  C1a C     8.9128   -8.0815
            28  O5x O     5.3613  -11.4990
            29  C1b C    14.8445   -4.2416
            30  O5a O    12.4177   -4.2226
            31  O7a O    16.0539   -4.9401
            32  C7a C    17.2401   -4.2557
            33  C1b C    18.4455   -4.9521
            34  O6a O    17.2405   -2.8929
            35  C1a C    19.6757   -4.2418
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   17  19 1 #Down
            23   19  20 1
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   12  25 1 #Up
            29   14  26 1 #Up
            30    5  27 1 #Up
            31    2  28 2
            32   18  29 1
            33   18  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   33  35 1
///
ENTRY       D05602                      Drug
NAME        Prednimustine (USAN/INN)
FORMULA     C35H45Cl2NO6
EXACT_MASS  645.2624
MOL_WEIGHT  646.6409
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C19512
            ATC code: L01AA08
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     ester of Prednisolone [DR:D00472] and Chlorambucil [DR:D00266]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 29069-24-7
            PubChem: 47207265
            ChEBI: 82524
            LigandBox: D05602
            NIKKAJI: J19.591J
ATOM        44
            1   C1y C    21.8417  -19.6680
            2   C1y C    20.6301  -20.3204
            3   C1z C    21.8417  -18.2700
            4   C1x C    24.2649  -19.6680
            5   C1y C    19.4651  -19.6214
            6   C1x C    20.6301  -21.7184
            7   C1z C    23.0533  -17.6176
            8   C1x C    20.6767  -17.5710
            9   C1a C    21.8651  -16.7784
            10  C1x C    24.2649  -18.3166
            11  C1z C    18.2535  -20.3204
            12  C1y C    19.4651  -18.2700
            13  C1x C    19.4185  -22.4173
            14  C5a C    23.0533  -16.0796
            15  O1a O    24.3581  -17.2448
            16  C2y C    18.2535  -21.7184
            17  C2x C    17.0419  -19.6214
            18  C1a C    18.2535  -19.0156
            19  O1a O    18.2535  -17.5710
            20  C1b C    24.2183  -15.3806
            21  O5a O    21.8417  -15.3806
            22  C2x C    17.0419  -22.4173
            23  C2x C    15.8770  -20.3204
            24  O7a O    25.4298  -16.0796
            25  C5x C    15.8770  -21.7184
            26  C7a C    26.5948  -15.3806
            27  O5x O    14.6654  -22.4173
            28  C1b C    27.8064  -16.0796
            29  O6a O    26.5948  -13.9827
            30  C1b C    29.0180  -15.3806
            31  C1b C    30.2296  -16.0796
            32  C8y C    31.4406  -15.3799
            33  C8x C    32.6538  -16.0799
            34  C8x C    33.8661  -15.3795
            35  C8y C    33.8656  -13.9795
            36  C8x C    32.6524  -13.2795
            37  C8x C    31.4402  -13.9799
            38  N1c N    35.0795  -13.2781
            39  C1b C    36.2944  -13.9789
            40  C1b C    35.0789  -11.9000
            41  C1b C    36.2843  -11.2033
            42  X   Cl   37.4773  -11.8915
            43  C1b C    37.4717  -13.2987
            44  X   Cl   38.6685  -13.9893
BOND        48
            1     3   7 1
            2     3   8 1
            3     3   9 1 #Up
            4     4  10 1
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     7  14 1 #Up
            9     7  15 1 #Down
            10   11  16 1
            11   11  17 1
            12   11  18 1 #Up
            13   12  19 1 #Up
            14   14  20 1
            15   14  21 2
            16   16  22 2
            17   17  23 2
            18   20  24 1
            19   22  25 1
            20   24  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   23  25 1
            28    1   2 1
            29   28  30 1
            30    1   3 1
            31   30  31 1
            32    1   4 1
            33    2   5 1
            34    2   6 1
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   35  38 1
            43   38  39 1
            44   38  40 1
            45   40  41 1
            46   41  42 1
            47   39  43 1
            48   43  44 1
///
ENTRY       D05603                      Drug
NAME        Prednival (USAN)
FORMULA     C26H36O6
EXACT_MASS  444.2512
MOL_WEIGHT  444.5604
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 15180-00-4
            PubChem: 47207266
            LigandBox: D05603
            NIKKAJI: J8.532D
ATOM        32
            1   C2x C    18.8829  -19.7684
            2   C5x C    18.8829  -21.1314
            3   C2x C    20.0633  -21.8129
            4   C2y C    21.2437  -21.1314
            5   C1z C    21.2437  -19.7684
            6   C2x C    20.0633  -19.0868
            7   C1x C    22.4241  -21.8129
            8   C1x C    23.6045  -21.1314
            9   C1y C    23.6045  -19.7684
            10  C1y C    22.4241  -19.0868
            11  C1y C    24.7850  -19.0868
            12  C1z C    24.7850  -17.7238
            13  C1x C    23.6045  -17.0423
            14  C1y C    22.4241  -17.7238
            15  C1x C    27.1457  -19.0868
            16  C1x C    27.1457  -17.7238
            17  C1z C    25.9654  -17.0423
            18  O5x O    17.7025  -21.8129
            19  C1a C    21.2437  -18.4053
            20  O1a O    21.2457  -17.0435
            21  C1a C    24.7850  -16.3608
            22  C5a C    25.9654  -15.3348
            23  O7a O    27.1457  -16.3608
            24  C1b C    27.1497  -14.6511
            25  O5a O    24.7889  -14.6555
            26  O1a O    28.3156  -15.3243
            27  C7a C    28.3773  -17.0716
            28  C1b C    29.5655  -16.3853
            29  O6a O    28.3776  -18.4797
            30  C1b C    30.7566  -17.0728
            31  C1b C    31.9458  -16.3859
            32  C1a C    33.1364  -17.0731
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   23  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
///
ENTRY       D05604                      Drug
NAME        Pregnenolone succinate (USAN)
FORMULA     C25H36O5
EXACT_MASS  416.2563
MOL_WEIGHT  416.5503
REMARK      Chemical structure group: DG01792
EFFICACY    Prohormone
COMMENT     Non-hormonal sterol derivative
DBLINKS     CAS: 4598-67-8
            PubChem: 47207267
            LigandBox: D05604
            NIKKAJI: J8.752A
ATOM        30
            1   C1y C    21.4797  -16.2360
            2   C1y C    22.6572  -16.9169
            3   C1z C    20.3145  -16.9229
            4   C1x C    21.4674  -14.8747
            5   C1y C    23.8408  -16.2238
            6   C1x C    22.6695  -18.2783
            7   C2y C    20.3145  -18.2720
            8   C1x C    19.1432  -16.2606
            9   C1x C    22.6510  -14.1816
            10  C1z C    23.8471  -14.8625
            11  C1x C    26.2078  -16.2360
            12  C2x C    21.4919  -18.9529
            13  C1x C    19.1432  -18.9529
            14  C1x C    17.9841  -16.9229
            15  C1y C    25.0306  -14.1756
            16  C1x C    26.2141  -14.8685
            17  C1y C    17.9841  -18.2720
            18  C5a C    25.0306  -12.8019
            19  O7a O    16.8312  -18.9345
            20  C1a C    23.8776  -11.9920
            21  O5a O    26.1896  -11.9920
            22  C1a C    20.3145  -15.5151
            23  C1a C    23.8471  -13.4547
            24  C7a C    15.6248  -18.2346
            25  C1b C    14.4198  -18.9272
            26  O6a O    15.6277  -16.8386
            27  C1b C    13.2365  -18.2409
            28  C6a C    12.0370  -18.9304
            29  O6a O    10.8510  -18.2425
            30  O6a O    12.0340  -20.3450
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1 #Up
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2
            21    7  12 2
            22    9  10 1
            23   14  17 1
            24   15  16 1
            25    3  22 1 #Up
            26   10  23 1 #Up
            27   19  24 1
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D05605                      Drug
NAME        Premafloxacin (USAN/INN)
FORMULA     C21H26FN3O4
EXACT_MASS  403.1907
MOL_WEIGHT  403.4472
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 143383-65-7
            PubChem: 47207268
            ChEBI: 188832
            LigandBox: D05605
ATOM        29
            1   C8y C    31.9571  -17.3194
            2   C8y C    31.9571  -15.9173
            3   C8x C    33.1488  -15.2163
            4   C8y C    34.4107  -15.9173
            5   C8y C    34.4107  -17.3194
            6   C8y C    33.1488  -18.0204
            7   C8y C    35.6024  -15.2163
            8   C8y C    36.7941  -15.9173
            9   C8x C    36.7941  -17.3194
            10  N4y N    35.6024  -18.0204
            11  C6a C    37.9859  -15.2163
            12  O6a O    39.1776  -15.9173
            13  O6a O    37.9859  -13.8143
            14  O5x O    35.6024  -13.8143
            15  X   F    30.6953  -15.2163
            16  N1y N    30.6953  -18.0204
            17  C1x C    30.3185  -19.3731
            18  C1x C    28.8893  -19.4156
            19  C1y C    28.3970  -18.1236
            20  C1x C    29.4710  -17.2389
            21  O2a O    33.1488  -19.4224
            22  C1a C    31.9571  -20.1234
            23  C1x C    34.9014  -20.5440
            24  C1x C    36.3034  -20.5440
            25  C1y C    35.6024  -19.3523
            26  C1c C    27.1846  -17.4236
            27  C1a C    25.9721  -18.1236
            28  N1b N    27.1844  -16.0302
            29  C1a C    25.9537  -15.3195
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15    7  14 2
            16    2  15 1
            17    1  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23    6  21 1
            24   21  22 1
            25   23  24 1
            26   24  25 1
            27   25  23 1
            28   10  25 1
            29   19  26 1
            30   26  27 1
            31   26  28 1 #Down
            32   28  29 1
///
ENTRY       D05606                      Drug
NAME        Prenalterol hydrochloride (USAN)
FORMULA     C12H19NO3. HCl
EXACT_MASS  261.1132
MOL_WEIGHT  261.7451
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
REMARK      ATC code: C01CA13
            Chemical structure group: DG00221
EFFICACY    Cardiotonic
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 61260-05-7
            PubChem: 47207269
            LigandBox: D05606
            NIKKAJI: J244.994C
ATOM        17
            1   C8y C    20.6350  -18.3110
            2   C8x C    20.6407  -19.7211
            3   C8x C    19.4172  -17.6118
            4   O2a O    21.8411  -17.6061
            5   C8x C    19.4230  -20.4203
            6   C8x C    18.2168  -18.3168
            7   C1b C    23.0530  -18.3053
            8   C8y C    18.2111  -19.7211
            9   C1c C    24.2591  -17.6002
            10  O1a O    16.9933  -20.4144
            11  C1b C    25.4769  -18.2936
            12  O1a O    24.2591  -16.2018
            13  N1b N    26.6887  -17.5885
            14  C1c C    27.8948  -18.2877
            15  C1a C    29.1010  -17.5828
            16  C1a C    27.8948  -19.6861
            17  X   Cl   33.0400  -19.2500
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1 #Up
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16    6   8 2
///
ENTRY       D05607                      Drug
NAME        Prezatide copper acetate (USAN/INN);
            Iamin (TN)
FORMULA     C28H45CuN12O8. (C2H4O2)2. H
EXACT_MASS  861.328
MOL_WEIGHT  862.3904
EFFICACY    Immunomodulator
DBLINKS     CAS: 130120-57-9
            PubChem: 47207270
            LigandBox: D05607
ATOM        57
            1   N1a N    26.8132  -16.7051
            2   N1b N    29.2459  -16.7051 #-
            3   N5x N    29.2459  -19.1380
            4   C8y C    30.6504  -19.1380
            5   C1b C    31.3527  -17.9214
            6   C1c C    30.6504  -16.7051
            7   C1b C    27.4333  -15.2279
            8   C5a C    28.6676  -15.1826
            9   O5a O    29.4271  -14.0373
            10  C8x C    28.8848  -20.4856
            11  N4x N    30.0549  -21.2455
            12  C8x C    31.1391  -20.3674
            13  C5a C    31.8269  -15.9735
            14  N1b N    33.0352  -16.6710
            15  C1c C    34.2435  -15.9735
            16  C1b C    35.4517  -16.6710
            17  C1b C    36.6600  -15.9735
            18  C1b C    37.8682  -16.6710
            19  C1b C    39.0764  -15.9735
            20  N1a N    40.2847  -16.6710
            21  O5a O    31.8041  -14.5783
            22  C6a C    34.2435  -14.5783
            23  O6a O    35.4538  -13.8795 #-
            24  O6a O    33.0372  -13.8819
            25  N5x N    26.8132  -19.1380
            26  C8x C    25.4180  -19.1380
            27  C8y C    24.9869  -20.4649
            28  N4x N    26.1156  -21.2850
            29  C8x C    27.2443  -20.4649
            30  C1b C    23.7601  -21.1357
            31  C1c C    22.5518  -20.4381
            32  C5a C    21.3435  -21.1357
            33  N1b N    20.1353  -20.4381
            34  C1c C    18.9270  -21.1357
            35  C1b C    17.7187  -20.4381
            36  C1b C    16.5105  -21.1357
            37  C1b C    15.3022  -20.4381
            38  C1b C    14.0940  -21.1357
            39  O5a O    21.3435  -22.5309
            40  N1a N    12.8797  -20.4346
            41  N1b N    22.5518  -19.0431
            42  C6a C    18.9270  -22.5306
            43  O6a O    17.6980  -23.2404 #-
            44  O6a O    20.1145  -23.2164
            45  C5a C    21.3185  -18.3453
            46  C1b C    20.1102  -19.0429
            47  N1a N    18.9020  -18.3453
            48  O5a O    21.3124  -16.9504
            49  Z   Cu   27.6889  -17.8569 #2+
            50  O6a O    36.1656  -23.0293
            51  C6a C    37.3738  -22.3317
            52  C1a C    38.5821  -23.0293
            53  O6a O    37.3738  -20.9367
            54  O6a O    36.1656  -23.0293
            55  C6a C    37.3738  -22.3317
            56  C1a C    38.5821  -23.0293
            57  O6a O    37.3738  -20.9367
BOND        54
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     2   6 1
            5     1   7 1
            6     2   8 1
            7     7   8 1
            8     8   9 2
            9     3  10 2
            10   10  11 1
            11   11  12 1
            12   12   4 2
            13    6  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  21 2
            22   15  22 1
            23   22  23 1
            24   22  24 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   25  29 2
            30   27  30 1
            31   31  30 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   32  39 2
            40   38  40 1
            41   31  41 1
            42   34  42 1
            43   42  43 1
            44   42  44 2
            45   41  45 1
            46   45  46 1
            47   46  47 1
            48   45  48 2
            49   50  51 1
            50   51  52 1
            51   51  53 2
            52   54  55 1
            53   55  56 1
            54   55  57 2
BRACKET     1    35.0700  -24.0800   35.0700  -20.2300
            1    40.3900  -20.2300   40.3900  -24.0800
            1  2
  ORIGINAL  1   50  51  52  53
  REPEAT    1   55  56  57  58
///
ENTRY       D05608                      Drug
NAME        Pridefine hydrochloride (USAN)
FORMULA     C19H21N. HCl
EXACT_MASS  299.1441
MOL_WEIGHT  299.8377
EFFICACY    Antidepressant
DBLINKS     CAS: 23239-78-3
            PubChem: 47207271
            LigandBox: D05608
ATOM        21
            1   C8x C    10.3600  -20.0900
            2   C8x C    10.3600  -21.4900
            3   C8x C    11.5724  -22.1900
            4   C8x C    12.7849  -21.4900
            5   C8y C    12.7849  -20.0900
            6   C8x C    11.5724  -19.3900
            7   C8x C    15.2097  -21.4900
            8   C8y C    15.2097  -20.0900
            9   C2c C    13.9973  -19.3900
            10  C8x C    16.4222  -22.1900
            11  C8x C    17.6346  -21.4900
            12  C8x C    17.6346  -20.0900
            13  C8x C    16.4222  -19.3900
            14  C2y C    13.9973  -17.9900
            15  C1x C    15.1317  -17.1658
            16  N1y N    14.6984  -15.8323
            17  C1x C    13.2962  -15.8323
            18  C1x C    12.8629  -17.1658
            19  C1b C    15.5277  -14.6909
            20  C1a C    16.9331  -14.6986
            21  X   Cl   19.5300  -18.0600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   16  19 1
            22   19  20 1
///
ENTRY       D05609                      Drug
NAME        Prifelone (USAN/INN)
FORMULA     C19H24O2S
EXACT_MASS  316.1497
MOL_WEIGHT  316.4577
EFFICACY    Anti-inflammatory (topical)
DBLINKS     CAS: 69425-13-4
            PubChem: 47207272
            ChEBI: 188541
            LigandBox: D05609
            NIKKAJI: J23.702G
ATOM        22
            1   C8y C    30.8848  -15.3006
            2   C8x C    30.8848  -16.7168
            3   C8y C    32.1114  -17.4249
            4   C8x C    33.3377  -16.7168
            5   C8y C    33.3377  -15.3006
            6   C8y C    32.1114  -14.5925
            7   C1d C    29.6585  -14.5925
            8   C1d C    34.5657  -14.5917
            9   C1a C    35.7936  -15.3006
            10  C1a C    34.5657  -13.1763
            11  C1a C    28.4312  -15.3010
            12  C1a C    29.6585  -13.1763
            13  C5a C    32.1114  -18.8411
            14  O1a O    32.1114  -13.3179
            15  C1a C    35.7945  -13.8844
            16  C1a C    28.4301  -13.8844
            17  O5a O    30.9118  -19.5333
            18  C8y C    33.3199  -19.5387
            19  C8x C    33.2998  -20.9176
            20  C8x C    34.6053  -21.3620
            21  C8x C    35.4314  -20.2577
            22  S2x S    34.6363  -19.1308
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1
            17   13  17 2
            18   13  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   18  22 1
///
ENTRY       D05610                      Drug
NAME        Priliximab (USAN/INN)
EFFICACY    Immunomodulator, Anti-CD4 antibody
COMMENT     Monoclonal antibody
            Treatment of autoimmune lymphoproliferative diseases and in organ transplantation
TARGET      CD4 [HSA:920] [KO:K06454]
DBLINKS     CAS: 147191-91-1
            PubChem: 47207273
///
ENTRY       D05611                      Drug
NAME        Prinomide tromethamine (USAN)
FORMULA     C15H13N3O2. C4H11NO3
EXACT_MASS  388.1747
MOL_WEIGHT  388.4177
EFFICACY    Antirheumatic
DBLINKS     CAS: 109636-76-2
            PubChem: 47207274
            LigandBox: D05611
ATOM        28
            1   C8y C    10.2700   -5.4922
            2   C8x C    10.6353   -4.1394
            3   C8x C    12.0351   -4.0710
            4   C8x C    12.5374   -5.3815
            5   N4y N    11.4439   -6.2554
            6   C8y C     4.2256   -6.2079
            7   C8x C     4.2256   -7.6096
            8   C8x C     3.0076   -8.3140
            9   C8x C     1.7970   -7.6096
            10  C8x C     1.7970   -6.2079
            11  C8x C     3.0076   -5.5105
            12  N1b N     5.4372   -5.5105
            13  C5a C     6.6487   -6.2008
            14  C1c C     7.8533   -5.5034
            15  C5a C     9.0649   -6.1937
            16  O5a O     6.6517   -7.6026
            17  O5a O     8.9980   -7.5955
            18  C1a C    11.4424   -7.6555
            19  C3b C     7.8502   -4.1016
            20  N3a N     7.8463   -2.6999
            21  C1d C    16.9279   -6.2008
            22  C1b C    15.7823   -5.5402
            23  C1b C    16.9279   -7.5511
            24  C1b C    18.0737   -5.5577
            25  N1a N    16.9690   -4.3710
            26  O1a O    14.6365   -6.2008
            27  O1a O    18.0737   -8.2117
            28  O1a O    19.2370   -6.2183
BOND        28
            1     9  10 1
            2    10  11 2
            3    11   6 1
            4     6  12 1
            5     1   2 2
            6    12  13 1
            7     2   3 1
            8    13  14 1
            9     3   4 2
            10   14  15 1
            11   15   1 1
            12    4   5 1
            13   13  16 2
            14    5   1 1
            15   15  17 2
            16    6   7 2
            17    5  18 1
            18   14  19 1
            19    7   8 1
            20    8   9 2
            21   19  20 3
            22   21  22 1
            23   21  23 1
            24   21  24 1
            25   21  25 1
            26   22  26 1
            27   23  27 1
            28   24  28 1
///
ENTRY       D05612                      Drug
NAME        Prinoxodan (USAN/INN)
FORMULA     C13H14N4O2
EXACT_MASS  258.1117
MOL_WEIGHT  258.2759
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01758  Pimobendan type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01758  Pimobendan type cardiotonic
EFFICACY    Cardiotonic
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 111786-07-3
            PubChem: 47207275
            LigandBox: D05612
            NIKKAJI: J561.833I
ATOM        19
            1   C8y C    17.9900  -15.8200
            2   C8x C    17.9900  -14.4200
            3   C8x C    19.1800  -13.7200
            4   C8y C    20.4400  -14.4200
            5   C8y C    20.4400  -15.8200
            6   C8x C    19.1800  -16.5200
            7   N1x N    21.6300  -13.7200
            8   C5x C    22.8200  -14.4200
            9   N1y N    22.8200  -15.8200
            10  C1x C    21.6300  -16.5200
            11  O5x O    24.0800  -13.7200
            12  C1a C    24.0800  -16.5200
            13  C2y C    16.8000  -16.5200
            14  N2x N    16.8000  -17.9200
            15  N1x N    15.5400  -18.6200
            16  C5x C    14.3500  -17.9200
            17  C1x C    14.3500  -16.5200
            18  C1x C    15.5400  -15.8200
            19  O5x O    13.1600  -18.6200
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13    9  12 1
            14    1  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 2
///
ENTRY       D05613                      Drug
NAME        Prizidilol hydrochloride (USAN)
FORMULA     C17H25N5O2. 2HCl. H2O
EXACT_MASS  421.1647
MOL_WEIGHT  422.3499
EFFICACY    Antihypertensive
DBLINKS     CAS: 73398-12-6
            PubChem: 47207276
            LigandBox: D05613
ATOM        27
            1   C8x C     6.6145   -6.8956
            2   C8y C     6.6145   -8.2976
            3   N5x N     5.3975   -8.9985
            4   N5x N     4.1875   -8.2976
            5   C8y C     4.1875   -6.8956
            6   C8x C     5.3975   -6.1946
            7   N1b N     2.9822   -6.2016
            8   N1a N     1.7714   -6.9026
            9   C8y C     7.8139   -8.9914
            10  C8x C     7.8133  -10.3597
            11  C8x C     9.0254  -11.0603
            12  C8x C    10.2382  -10.3608
            13  C8x C    10.2388   -8.9925
            14  C8y C     9.0267   -8.2920
            15  O2a O     9.0272   -6.8600
            16  C1b C    10.2420   -6.1593
            17  C1c C    11.4379   -6.8505
            18  C1b C    12.6256   -6.1654
            19  N1b N    13.8161   -6.8536
            20  O1a O    11.4374   -8.2597
            21  C1d C    15.0065   -6.1670
            22  C1a C    16.2189   -5.4670
            23  C1a C    15.6963   -7.3629
            24  C1a C    14.2974   -4.9377
            25  X   Cl   20.5800   -7.2800
            26  O0  O    21.0000   -9.9400
            27  X   Cl   20.5800   -7.2800
BOND        25
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     5   7 1
            5     7   8 1
            6     1   2 2
            7     2   3 1
            8     3   4 2
            9     2   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
BRACKET     1    18.9700   -8.2600   18.9700   -6.2300
            1    21.5600   -6.2300   21.5600   -8.2600
            1  2
  ORIGINAL  1   25
  REPEAT    1   27
///
ENTRY       D05614                      Drug
NAME        Proadifen hydrochloride (USAN)
FORMULA     C23H31NO2. HCl
EXACT_MASS  389.2122
MOL_WEIGHT  389.9587
EFFICACY    Potentiator, Cytochrome P450 enzyme inhibitor
COMMENT     Synergist (non-specific)
DBLINKS     CAS: 62-68-0
            PubChem: 47207277
            LigandBox: D05614
            NIKKAJI: J364.434K
ATOM        27
            1   X   Cl   16.7704  -17.0434
            2   C1d C     9.1700  -16.1700
            3   C8y C     7.9800  -16.8700
            4   C8y C    10.4300  -16.8700
            5   C1b C     7.8400  -15.3300
            6   C8x C     7.9800  -18.2700
            7   C8x C     6.7900  -16.1700
            8   C8x C    10.4300  -18.2700
            9   C8x C    11.6200  -16.1700
            10  C8x C     6.7900  -18.9700
            11  C8x C     5.6000  -16.8700
            12  C8x C    11.6200  -18.9700
            13  C8x C    12.8100  -16.8700
            14  C8x C     5.6000  -18.2700
            15  C8x C    12.8100  -18.2700
            16  C1b C     7.7620  -13.9322
            17  C1a C     6.5180  -13.3035
            18  C7a C     9.8840  -14.9658
            19  O7a O    11.2700  -14.9820
            20  C1b C    11.9850  -13.7764
            21  O6a O     9.2009  -13.7502
            22  C1b C    13.3700  -13.7927
            23  N1c N    14.0855  -12.5866
            24  C1b C    15.4700  -12.6031
            25  C1a C    16.1858  -11.3968
            26  C1b C    13.4019  -11.3697
            27  C1a C    14.1205  -10.1582
BOND        27
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 2
            7     4   9 1
            8     6  10 2
            9     7  11 1
            10    8  12 1
            11    9  13 2
            12   10  14 1
            13   12  15 2
            14   11  14 2
            15   13  15 1
            16    5  16 1
            17   16  17 1
            18    2  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   23  26 1
            27   26  27 1
///
ENTRY       D05615                      Drug
NAME        Probicromil calcium (USAN)
FORMULA     C17H10O8. Ca
EXACT_MASS  382.0002
MOL_WEIGHT  382.3345
EFFICACY    Antiallergic (prophylactic)
COMMENT     Cromoglicic acid derivative
DBLINKS     CAS: 71144-97-3
            PubChem: 47207278
            LigandBox: D05615
ATOM        26
            1   C8y C    13.6500  -15.8200
            2   C8x C    13.6500  -14.4200
            3   C8y C    14.8400  -13.7200
            4   C8y C    16.1000  -14.4200
            5   C8y C    16.1000  -15.8200
            6   O2x O    14.8400  -16.5200
            7   C8x C    17.2900  -13.7200
            8   C8y C    18.4800  -14.4200
            9   C8y C    18.4800  -15.8200
            10  C8y C    17.2900  -16.5200
            11  C8y C    19.7400  -13.7200
            12  C8x C    20.9300  -14.4200
            13  C8y C    20.9300  -15.8200
            14  O2x O    19.7400  -16.5200
            15  O5x O    14.8400  -12.3200
            16  O5x O    19.7400  -12.3200
            17  C6a C    12.4600  -16.5200
            18  O6a O    11.2700  -15.8200 #-
            19  O6a O    12.4600  -17.9200
            20  C6a C    22.1900  -16.5200
            21  O6a O    23.3800  -15.8200 #-
            22  O6a O    22.1900  -17.9200
            23  C1b C    17.2900  -17.9200
            24  C1b C    16.0747  -18.6151
            25  C1a C    14.8863  -17.9223
            26  Z   Ca   25.9700  -16.5200 #2+
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 1
            17    3  15 2
            18   11  16 2
            19    1  17 1
            20   17  18 1
            21   17  19 2
            22   13  20 1
            23   20  21 1
            24   20  22 2
            25   10  23 1
            26   23  24 1
            27   24  25 1
///
ENTRY       D05616                      Drug
NAME        Procinonide (USAN/INN)
FORMULA     C27H34F2O7
EXACT_MASS  508.2273
MOL_WEIGHT  508.5515
EFFICACY    Anti-inflammatory
COMMENT     Adrenocortical steroid
DBLINKS     CAS: 58497-00-0
            PubChem: 47207279
            LigandBox: D05616
            NIKKAJI: J10.295D
ATOM        36
            1   C2x C    18.0349  -19.9329
            2   C5x C    18.0349  -21.3064
            3   C2x C    19.2245  -21.9932
            4   C2y C    20.4141  -21.3064
            5   C1z C    20.4141  -19.9329
            6   C2x C    19.2245  -19.2461
            7   C1y C    21.6036  -21.9932
            8   C1x C    22.7931  -21.3064
            9   C1y C    22.7931  -19.9329
            10  C1z C    21.6036  -19.2461
            11  C1y C    23.9828  -19.2461
            12  C1z C    23.9828  -17.8725
            13  C1x C    22.7931  -17.1857
            14  C1y C    21.6036  -17.8725
            15  C1x C    26.3618  -19.2461
            16  C1y C    26.3618  -17.8725
            17  C1z C    25.1723  -17.1857
            18  O2x O    27.7354  -17.8725
            19  O2x O    26.4991  -16.8302
            20  C1z C    27.8727  -16.8302
            21  C1a C    29.2463  -16.8302
            22  C1a C    28.2282  -15.5034
            23  C5a C    25.1723  -15.2627
            24  O5a O    26.3658  -14.5736
            25  C1b C    23.9867  -14.5781
            26  O7a O    22.8157  -15.2544
            27  C7a C    21.6498  -14.5813
            28  C1b C    20.4816  -15.2560
            29  O6a O    21.6496  -13.2025
            30  C1a C    23.9828  -16.4989
            31  O1a O    20.4161  -17.1869
            32  C1a C    20.4141  -18.5593
            33  X   F    21.6036  -20.6197
            34  X   F    21.6036  -23.3668
            35  O5x O    16.8454  -21.9932
            36  C1a C    19.2922  -14.5693
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   16  18 1 #Down
            22   17  19 1 #Down
            23   19  20 1
            24   20  18 1
            25   20  21 1
            26   20  22 1
            27   17  23 1 #Up
            28   23  24 2
            29   23  25 1
            30   25  26 1
            31   26  27 1
            32   27  28 1
            33   27  29 2
            34   12  30 1 #Up
            35   14  31 1 #Up
            36    5  32 1 #Up
            37   10  33 1 #Down
            38    7  34 1 #Down
            39    2  35 2
            40   28  36 1
///
ENTRY       D05617                      Drug
NAME        Proclonol (USAN/INN)
FORMULA     C16H14Cl2O
EXACT_MASS  292.0422
MOL_WEIGHT  293.1878
EFFICACY    Anthelmintic, Antifungal
DBLINKS     CAS: 14088-71-2
            PubChem: 47207280
            LigandBox: D05617
            NIKKAJI: J8.481F
ATOM        19
            1   C8x C    28.4276  -17.7955
            2   C8y C    28.4276  -19.1966
            3   C8x C    29.6185  -19.8971
            4   C8x C    30.8794  -19.1966
            5   C8y C    30.8794  -17.7955
            6   C8x C    29.6185  -17.0950
            7   C1d C    32.0704  -17.0950
            8   C8y C    33.2612  -17.7955
            9   C8x C    33.2612  -19.1966
            10  C8x C    34.5222  -19.8971
            11  C8y C    35.7131  -19.1966
            12  C8x C    35.7131  -17.7955
            13  C8x C    34.5222  -17.0950
            14  C1y C    32.0704  -15.6939
            15  C1x C    31.3699  -14.5029
            16  C1x C    32.7709  -14.5029
            17  X   Cl   27.2131  -19.8912
            18  X   Cl   36.9028  -19.8768
            19  O1a O    30.8579  -16.3950
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   15  16 1
            17   16  14 1
            18   14  15 1
            19    2  17 1
            20   11  18 1
            21    7  19 1
///
ENTRY       D05618                      Drug
NAME        Prodilidine hydrochloride (USAN)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
EFFICACY    Analgesic
DBLINKS     CAS: 3734-16-5
            PubChem: 47207281
            LigandBox: D05618
            NIKKAJI: J221.198J
ATOM        19
            1   C8x C    11.6200  -18.8300
            2   C8x C    11.6200  -20.2300
            3   C8x C    12.8324  -20.9300
            4   C8x C    14.0449  -20.2300
            5   C8y C    14.0449  -18.8300
            6   C8x C    12.8324  -18.1300
            7   C1z C    15.2760  -18.1190
            8   O7a O    16.4812  -18.8147
            9   C1x C    16.4142  -17.3040
            10  C1x C    15.9926  -15.9689
            11  N1y N    14.5926  -15.9574
            12  C1y C    14.1491  -17.2853
            13  C1a C    13.7698  -14.8043
            14  C1a C    12.8044  -17.2897
            15  C7a C    17.6635  -18.1319
            16  C1b C    18.8575  -18.8212
            17  O6a O    17.6635  -16.7302
            18  C1a C    20.0454  -18.1352
            19  X   Cl   21.3500  -20.5800
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   11  13 1
            15   12  14 1
            16    8  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
///
ENTRY       D05619                      Drug
NAME        Prodolic acid (USAN/INN)
FORMULA     C16H19NO3
EXACT_MASS  273.1365
MOL_WEIGHT  273.327
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 36505-82-5
            PubChem: 47207282
            LigandBox: D05619
            NIKKAJI: J20.019K
ATOM        20
            1   C8y C    17.6173  -10.8249
            2   C8y C    17.6173   -9.4265
            3   C8y C    18.9458  -11.2443
            4   C8y C    19.7148  -10.1257
            5   N4x N    18.9458   -9.0070
            6   C1z C    21.1132  -10.1257
            7   O2x O    21.8124  -11.3143
            8   C1x C    21.1132  -12.5029
            9   C1x C    19.7148  -12.5029
            10  C8x C    16.4049   -8.7265
            11  C8x C    15.1925   -9.4265
            12  C8x C    15.1925  -10.8249
            13  C8x C    16.4049  -11.5249
            14  C1b C    22.5132  -10.1257
            15  C6a C    23.2132   -8.9133
            16  O6a O    22.5132   -7.7008
            17  C1b C    21.1132   -7.7008
            18  C1b C    20.4132   -8.9133
            19  O6a O    24.6398   -8.9137
            20  C1a C    20.4199   -6.4994
BOND        22
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     2   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   3 1
            11    2  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    1  13 2
            16    6  14 1
            17   14  15 1
            18   15  16 2
            19   17  18 1
            20    6  18 1
            21   15  19 1
            22   17  20 1
///
ENTRY       D05620                      Drug
NAME        Profadol hydrochloride (USAN);
            Centrac (TN)
FORMULA     C14H21NO. HCl
EXACT_MASS  255.139
MOL_WEIGHT  255.7836
EFFICACY    Analgesic
DBLINKS     CAS: 2324-94-9
            PubChem: 47207283
            LigandBox: D05620
            NIKKAJI: J244.642A
ATOM        17
            1   C8y C    13.4400  -18.7600
            2   C8x C    13.4400  -20.1600
            3   C8x C    14.6524  -20.8600
            4   C8x C    15.8649  -20.1600
            5   C8y C    15.8649  -18.7600
            6   C8x C    14.6524  -18.0600
            7   C1z C    17.0960  -18.0490
            8   C1b C    18.3012  -18.7447
            9   C1x C    18.2152  -17.2085
            10  N1y N    17.7591  -15.8849
            11  C1x C    16.3593  -15.9097
            12  C1x C    15.9503  -17.2486
            13  C1a C    18.5660  -14.7315
            14  O1a O    12.2276  -18.0600
            15  C1b C    19.4835  -18.0619
            16  C1a C    20.6775  -18.7512
            17  X   Cl   25.1300  -18.5500
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    1  14 1
            16    8  15 1
            17   15  16 1
///
ENTRY       D05621                      Drug
NAME        Progabide (USAN/INN);
            Gabren (TN)
FORMULA     C17H16ClFN2O2
EXACT_MASS  334.0884
MOL_WEIGHT  334.7725
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      ATC code: N03AG05
EFFICACY    Anticonvulsant, Muscle relaxant
COMMENT     Fatty acid derivative
TARGET      GABBR [HSA:2550 9568] [KO:K04615]
            GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 62666-20-0
            PubChem: 47207284
            LigandBox: D05621
            NIKKAJI: J19.587A
ATOM        23
            1   C8y C    18.6900  -15.8900
            2   C8x C    18.6900  -17.2900
            3   C8x C    16.2400  -17.2900
            4   C8y C    16.2400  -15.8900
            5   C2c C    17.4300  -15.1900
            6   C8x C    19.8800  -15.1900
            7   C8x C    21.0700  -15.8900
            8   C8y C    21.0700  -17.2900
            9   C8x C    19.8800  -17.9900
            10  C8y C    14.9800  -17.9900
            11  C8x C    13.7900  -17.2900
            12  C8x C    13.7900  -15.8900
            13  C8y C    14.9800  -15.1900
            14  O1a O    14.9800  -13.7900
            15  X   F    14.9800  -19.3900
            16  N2b N    17.4300  -13.7900
            17  C1b C    18.6900  -13.0200
            18  C1b C    19.8800  -13.7200
            19  C1b C    21.0700  -13.0900
            20  C5a C    22.2600  -13.7200
            21  N1a N    23.4500  -13.0900
            22  O5a O    22.2600  -15.1900
            23  X   Cl   22.2600  -17.9900
BOND        24
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     2   9 2
            10    3  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    4  13 2
            15   13  14 1
            16   10  15 1
            17    5  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24    8  23 1
///
ENTRY       D05622                      Drug
NAME        Proinsulin human (USAN)
FORMULA     C410H638N114O127S6
EXACT_MASS  9382.5294
MOL_WEIGHT  9388.5303
SEQUENCE    FVNQHLCGSH LVEALYLVCG ERGFFYTPKT RREAEDLQVG QVELGGGPGA GSLQPLALEG
            SLQKRGIVEQ CCTSICSLYQ LENYCN
            (Disulfide bridge: 7-72, 19-85, 71-76)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
EFFICACY    Antidiabetic, Insulin receptor agonist
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     CAS: 67422-14-4
            PubChem: 47207285
///
ENTRY       D05623                      Drug
NAME        Prolintane hydrochloride (USAN)
FORMULA     C15H23N. HCl
EXACT_MASS  253.1597
MOL_WEIGHT  253.8108
REMARK      ATC code: N06BX14
EFFICACY    Antidepressant, Stimulant (central)
DBLINKS     CAS: 1211-28-5
            PubChem: 47207286
            LigandBox: D05623
            NIKKAJI: J327.462D
ATOM        17
            1   C8x C    11.8300  -17.5700
            2   C8x C    11.8300  -18.9700
            3   C8x C    13.0424  -19.6700
            4   C8x C    14.2549  -18.9700
            5   C8y C    14.2549  -17.5700
            6   C8x C    13.0424  -16.8700
            7   C1b C    15.4860  -16.8590
            8   C1c C    16.6912  -17.5547
            9   C1b C    17.8735  -16.8719
            10  N1y N    16.6916  -18.9696
            11  C1x C    15.5387  -19.8083
            12  C1x C    15.9800  -21.1639
            13  C1x C    17.4057  -21.1631
            14  C1x C    17.8455  -19.8070
            15  C1b C    19.0675  -17.5612
            16  C1a C    20.2554  -16.8752
            17  X   Cl   21.2800  -19.5300
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    9  15 1
            17   15  16 1
///
ENTRY       D05624            Mixture   Drug
NAME        Potassium citrate and sodium citrate hydrate;
            Uralyt (TN)
COMPONENT   Potassium citrate [DR:D05578], Sodium citrate hydrate [DR:D01781]
REMARK      Therapeutic category: 3949
            Product: D05624<JP>
EFFICACY    Gout suppressant, Alkalizer
INTERACTION  
DBLINKS     PubChem: 17398307
///
ENTRY       D05625                      Drug
NAME        Propane (NF)
FORMULA     C3H8
EXACT_MASS  44.0626
MOL_WEIGHT  44.0956
REMARK      Same as: C20783
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 74-98-6
            PubChem: 47207287
            PDB-CCD: TME
            LigandBox: D05625
            NIKKAJI: J2.385J
ATOM        3
            1   C1a C    17.9900  -13.6500
            2   C1b C    19.2024  -14.3500
            3   C1a C    20.4149  -13.6500
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D05626                      Drug
NAME        Propanidid (USAN/INN);
            Epontol (TN)
FORMULA     C18H27NO5
EXACT_MASS  337.1889
MOL_WEIGHT  337.4107
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
REMARK      ATC code: N01AX04
EFFICACY    Anesthetic (intravenous)
INTERACTION  
DBLINKS     CAS: 1421-14-3
            PubChem: 47207288
            LigandBox: D05626
            NIKKAJI: J7.486A
ATOM        24
            1   C8y C    15.4700  -20.1600
            2   C8y C    15.4700  -21.5600
            3   C8x C    16.6824  -22.2600
            4   C8x C    17.8949  -21.5600
            5   C8y C    17.8949  -20.1600
            6   C8x C    16.6824  -19.4600
            7   O2a O    14.2576  -19.4600
            8   C1a C    13.0621  -20.1504
            9   O2a O    14.2576  -22.2600
            10  C1b C    13.0621  -21.5696
            11  C1b C    19.1260  -19.4490
            12  C7a C    20.3312  -20.1447
            13  C5a C    11.8747  -22.2551
            14  N1c N    10.6835  -21.5671
            15  O5a O    11.8745  -23.6598
            16  C1b C     9.4940  -22.2538
            17  C1b C    10.6835  -20.1603
            18  C1a C     9.4910  -19.4715
            19  C1a C     8.3039  -21.5665
            20  O7a O    21.5135  -19.4619
            21  C1b C    22.7075  -20.1512
            22  O6a O    20.3316  -21.5596
            23  C1b C    23.8954  -19.4652
            24  C1a C    25.0865  -20.1529
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   14  17 1
            18   17  18 1
            19   16  19 1
            20   12  20 1
            21   20  21 1
            22   12  22 2
            23   21  23 1
            24   23  24 1
///
ENTRY       D05627                      Drug
NAME        Propatyl nitrate (USAN);
            Propatylnitrate (INN);
            Etrynit (TN)
FORMULA     C6H11N3O9
EXACT_MASS  269.0495
MOL_WEIGHT  269.1662
CLASS       Cardiovascular agent
             DG01657  Nitrovasodilator
REMARK      ATC code: C01DA07
EFFICACY    Vasodilator (coronary)
COMMENT     Organic nitrate
INTERACTION  
DBLINKS     CAS: 2921-92-8
            PubChem: 47207289
            LigandBox: D05627
            NIKKAJI: J7.939A
ATOM        18
            1   C1d C    25.3477  -18.4868
            2   C1b C    23.9601  -18.4868
            3   C1b C    26.7352  -18.4868
            4   C1b C    25.3406  -17.0993
            5   C1b C    25.3406  -19.8744
            6   O2a O    26.5387  -16.3995
            7   O2a O    27.4289  -19.6885
            8   O2a O    24.1356  -20.5621
            9   C1a C    23.2664  -17.2852
            10  N2b N    26.5317  -15.0120 #+
            11  N2b N    28.8164  -19.6885 #+
            12  N2b N    24.1285  -21.9496 #+
            13  O3a O    27.9379  -14.1734 #-
            14  O3a O    25.3266  -14.3243
            15  O3a O    29.5102  -20.8900 #-
            16  O3a O    29.5102  -18.4868
            17  O3a O    22.9235  -22.6373 #-
            18  O3a O    25.3266  -22.6494
BOND        17
            1     7  11 1
            2     4   6 1
            3     8  12 1
            4     1   2 1
            5     3   7 1
            6    10  13 1
            7     1   4 1
            8    10  14 2
            9     5   8 1
            10    2   9 1
            11   11  15 1
            12    1   5 1
            13   11  16 2
            14    6  10 1
            15   12  17 1
            16    1   3 1
            17   12  18 2
///
ENTRY       D05628                      Drug
NAME        Propenzolate hydrochloride (USAN)
FORMULA     C20H29NO3. HCl
EXACT_MASS  367.1914
MOL_WEIGHT  367.9101
EFFICACY    Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 1420-03-7
            PubChem: 47207290
            LigandBox: D05628
ATOM        25
            1   C8x C    16.1700   -9.3100
            2   C8x C    16.1700  -10.7100
            3   C8x C    17.3824  -11.4100
            4   C8x C    18.5949  -10.7100
            5   C8y C    18.5949   -9.3100
            6   C8x C    17.3824   -8.6100
            7   C1x C    21.0197  -10.7100
            8   C1y C    21.0197   -9.3100
            9   C1d C    19.8073   -8.6100
            10  C1x C    22.2322  -11.4100
            11  C1x C    23.4446  -10.7100
            12  C1x C    23.4446   -9.3100
            13  C1x C    22.2322   -8.6100
            14  C7a C    19.8073   -7.2100
            15  O1a O    18.5949   -7.9100
            16  O7a O    21.0218   -6.5088
            17  O6a O    18.5969   -6.5112
            18  C1y C    21.0218   -5.1102
            19  C1x C    22.2179   -4.4195
            20  N1y N    22.2178   -3.0195
            21  C1x C    21.0053   -2.3196
            22  C1x C    19.8092   -3.0103
            23  C1x C    19.8093   -4.4103
            24  C1a C    23.4132   -2.3289
            25  X   Cl   25.1300   -6.5100
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16    9  15 1
            17   14  16 1
            18   14  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   20  24 1
///
ENTRY       D05629                      Drug
NAME        Propikacin (USAN)
FORMULA     C21H43N5O12
EXACT_MASS  557.2908
MOL_WEIGHT  557.5924
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 66887-96-5
            PubChem: 47207291
            LigandBox: D05629
            NIKKAJI: J19.081K
ATOM        38
            1   C1y C    29.6100  -15.1200
            2   C1y C    29.6100  -16.5200
            3   C1y C    30.8000  -17.2200
            4   C1y C    32.0600  -16.5200
            5   C1y C    32.0600  -15.1200
            6   O2x O    30.8000  -14.4200
            7   O2a O    33.2500  -14.4200
            8   C1y C    34.4400  -13.7200
            9   C1y C    35.6300  -14.4200
            10  C1x C    36.8900  -13.7200
            11  C1y C    36.8900  -12.3200
            12  C1y C    35.6300  -11.6200
            13  C1y C    34.4400  -12.3200
            14  O2a O    35.6300  -10.2200
            15  C1y C    36.8200   -9.5200
            16  C1b C    28.4200  -14.4200
            17  O1a O    27.2300  -15.1200
            18  O1a O    28.4200  -17.2200
            19  N1a N    30.8000  -18.6200
            20  O1a O    33.2500  -17.2200
            21  N1b N    35.6300  -15.8200
            22  C1c C    36.8200  -16.5200
            23  C1b C    38.0800  -15.8200
            24  O1a O    39.2700  -16.5200
            25  O2x O    38.0800  -10.2200
            26  C1y C    39.2700   -9.5200
            27  C1y C    39.2700   -8.1200
            28  C1y C    38.0100   -7.4200
            29  C1y C    36.8200   -8.1200
            30  C1b C    40.5300  -10.2200
            31  N1a N    40.5300  -11.6200
            32  O1a O    40.4600   -7.3500
            33  O1a O    38.0100   -6.0200
            34  N1a N    35.6300   -7.4200
            35  C1b C    36.8200  -17.9200
            36  N1a N    38.0100  -11.6200
            37  O1a O    33.2500  -11.6200
            38  O1a O    38.0324  -18.6200
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   15  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   15  29 1
            32   26  30 1 #Up
            33   30  31 1
            34   27  32 1 #Down
            35   28  33 1 #Up
            36   29  34 1 #Down
            37   22  35 1
            38   11  36 1 #Up
            39   13  37 1 #Up
            40   35  38 1
///
ENTRY       D05630                      Drug
NAME        Propiolactone (USAN/INN);
            Betaprone (TN)
FORMULA     C3H4O2
EXACT_MASS  72.0211
MOL_WEIGHT  72.0627
REMARK      Same as: C19297
EFFICACY    Disinfectant
DBLINKS     CAS: 57-57-8
            PubChem: 47207292
            ChEBI: 49073
            LigandBox: D05630
            NIKKAJI: J2.327B
ATOM        5
            1   O7x O    16.5200  -17.2900
            2   C1x C    16.5200  -18.6900
            3   C1x C    17.9200  -18.6900
            4   C7x C    17.9200  -17.2900
            5   O6a O    18.9099  -16.3001
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     4   5 2
///
ENTRY       D05631                      Drug
NAME        Propiram fumarate (USAN);
            Dirame (TN)
FORMULA     C16H25N3O. C4H4O4
EXACT_MASS  391.2107
MOL_WEIGHT  391.4614
EFFICACY    Analgesic
COMMENT     non-opioid analgesic
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 13717-04-9
            PubChem: 47207293
            LigandBox: D05631
            NIKKAJI: J280.757B
ATOM        28
            1   C8x C     7.8400  -18.9700
            2   C8x C     7.8400  -20.3700
            3   C8x C     9.0524  -21.0700
            4   C8x C    10.2649  -20.3700
            5   C8y C    10.2649  -18.9700
            6   N5x N     9.0524  -18.2700
            7   N1c N    11.4960  -18.2590
            8   C1c C    12.7012  -18.9547
            9   C5a C    11.4957  -16.8701
            10  O5a O    10.2714  -16.1634
            11  C1b C    12.6962  -16.1766
            12  C1a C    13.8862  -16.8635
            13  C1b C    13.8835  -18.2719
            14  C1a C    12.7016  -20.3696
            15  N1y N    15.0775  -18.9612
            16  C1x C    15.0776  -20.3697
            17  C1x C    16.2901  -21.0696
            18  C1x C    17.5025  -20.3695
            19  C1x C    17.5023  -18.9609
            20  C1x C    16.2898  -18.2611
            21  C6a C    20.9075  -18.0592
            22  C2b C    22.1186  -18.7612
            23  O6a O    19.6965  -18.7612
            24  O6a O    20.9075  -16.6611
            25  C2b C    23.3353  -18.0592
            26  C6a C    24.5463  -18.7612
            27  O6a O    25.7573  -18.0592
            28  O6a O    24.5463  -20.1593
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 2
            11    9  11 1
            12   11  12 1
            13    8  13 1
            14    8  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   21  22 1
            23   21  23 1
            24   21  24 2
            25   22  25 2
            26   25  26 1
            27   26  27 1
            28   26  28 2
///
ENTRY       D05632                      Drug
NAME        Propoxyphene napsylate (USAN);
            Darvon-N (TN)
FORMULA     C22H29NO2. C10H8O3S. H2O
EXACT_MASS  565.2498
MOL_WEIGHT  565.7202
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AC04
            Chemical structure group: DG00818
            Product (DG00818): D00482<US>
EFFICACY    Analgesic
COMMENT     Component of Darvocet (TN)
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 26570-10-5
            PubChem: 47207294
            ChEBI: 51179
            LigandBox: D05632
ATOM        40
            1   C8x C    19.7971  -15.6634
            2   C8x C    19.7971  -17.0592
            3   C8x C    21.0059  -17.7571
            4   C8y C    22.2146  -17.0592
            5   C8y C    22.2146  -15.6634
            6   C8x C    21.0059  -14.9655
            7   C8x C    23.4234  -17.7571
            8   C8x C    24.6322  -17.0592
            9   C8y C    24.6322  -15.6634
            10  C8x C    23.4234  -14.9655
            11  S4a S    25.8261  -14.9739
            12  O1d O    27.0349  -14.2761
            13  O1d O    25.1181  -13.7471
            14  O1d O    26.5133  -16.1646
            15  O0  O    22.8678  -19.6414
            16  C8x C    11.5597  -19.2887
            17  C8x C    12.2574  -20.4748
            18  C8x C    13.6528  -20.4748
            19  C8x C    14.3505  -19.2887
            20  C8y C    13.6528  -18.0329
            21  C8x C    12.2574  -18.0329
            22  C8x C    15.7458  -19.2887
            23  C8y C    16.4435  -18.0329
            24  C1b C    15.7458  -16.8468
            25  C1d C    14.3505  -16.8468
            26  C8x C    16.4435  -20.4748
            27  C8x C    17.8389  -20.4748
            28  C8x C    18.5366  -19.2887
            29  C8x C    17.8389  -18.0329
            30  O7a O    13.7226  -15.6608
            31  C7a C    12.3272  -15.6608
            32  O6a O    11.6295  -16.9166
            33  C1b C    11.6295  -14.4747
            34  C1a C    10.2341  -14.4747
            35  C1c C    15.0482  -15.6608
            36  C1a C    16.5133  -15.6608
            37  C1b C    14.3505  -14.4049
            38  N1c N    15.0482  -13.2189
            39  C1a C    16.5133  -13.2189
            40  C1a C    14.3505  -11.9631
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   16  21 1
            22   22  23 1
            23   23  24 1
            24   25  24 1 #Down
            25   25  20 1 #Up
            26   22  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   23  29 2
            31   25  30 1
            32   30  31 1
            33   31  32 2
            34   31  33 1
            35   33  34 1
            36   25  35 1
            37   35  36 1 #Up
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   38  40 1
///
ENTRY       D05633                      Drug
NAME        Propylene carbonate (NF)
FORMULA     C4H6O3
EXACT_MASS  102.0317
MOL_WEIGHT  102.0886
EFFICACY    Pharmaceutic aid (gelation)
DBLINKS     CAS: 108-32-7
            PubChem: 47207295
            LigandBox: D05633
            NIKKAJI: J5.073C
ATOM        7
            1   C1x C    11.2000  -17.9200
            2   C1y C    12.6000  -17.9200
            3   O7x O    13.0326  -16.5885
            4   C7x C    11.9000  -15.7656
            5   O7x O    10.7674  -16.5885
            6   O6a O    11.9000  -14.3500
            7   C1a C    13.4229  -19.0526
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     2   7 1
///
ENTRY       D05634                      Drug
NAME        Propylene glycol alginate (NF)
EFFICACY    Pharmaceutic aid (suspending, viscosity-increasing)
DBLINKS     CAS: 9005-37-2
            PubChem: 47207296
            NIKKAJI: J1.309I
///
ENTRY       D05635                      Drug
NAME        Propylene glycol diacetate
FORMULA     C7H12O4
EXACT_MASS  160.0736
MOL_WEIGHT  160.1678
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 623-84-7
            PubChem: 47207297
            ChEBI: 173692
            LigandBox: D05635
            NIKKAJI: J50.791A
ATOM        11
            1   C1c C    25.1142  -17.7440
            2   C1b C    26.3257  -17.0417
            3   C1a C    23.8965  -17.0417
            4   O7a O    25.1142  -19.1485
            5   O7a O    27.5367  -17.7440
            6   C7a C    28.7708  -17.0344
            7   C1a C    29.9744  -17.7323
            8   O6a O    28.7733  -15.6400
            9   C7a C    23.9004  -19.8493
            10  C1a C    22.6792  -19.1438
            11  O6a O    23.9008  -21.2797
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       D05636                      Drug
NAME        Propylene glycol monostearate (NF)
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 1323-39-3
            PubChem: 47207298
            NIKKAJI: J115.032D
///
ENTRY       D05637                      Drug
NAME        Propylhexedrine (USP/INN);
            Dristan inhaler (TN)
FORMULA     C10H21N
EXACT_MASS  155.1674
MOL_WEIGHT  155.2804
REMARK      Chemical structure group: DG01919
EFFICACY    Vasoconstrictor, alpha-Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 101-40-6
            PubChem: 47207299
            LigandBox: D05637
            NIKKAJI: J21.261J
ATOM        11
            1   C1x C    13.8600  -20.4400
            2   C1x C    13.8600  -21.8400
            3   C1x C    15.0724  -22.5400
            4   C1x C    16.2849  -21.8400
            5   C1y C    16.2849  -20.4400
            6   C1x C    15.0724  -19.7400
            7   C1b C    17.5160  -19.7290
            8   C1c C    18.7212  -20.4247
            9   N1b N    19.9035  -19.7419
            10  C1a C    18.7216  -21.8396
            11  C1a C    21.0975  -20.4312
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
///
ENTRY       D05638                      Drug
NAME        Proquazone (USAN/INN);
            Arthrex (TN)
FORMULA     C18H18N2O
EXACT_MASS  278.1419
MOL_WEIGHT  278.3483
REMARK      ATC code: M01AX13
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 22760-18-5
            PubChem: 47207300
            LigandBox: D05638
            NIKKAJI: J11.480D
ATOM        21
            1   C8x C    22.8959  -17.3663
            2   C8y C    22.8959  -15.9584
            3   C8x C    24.0926  -15.2544
            4   C8y C    25.3597  -15.9584
            5   C8y C    25.3597  -17.3663
            6   C8x C    24.0926  -18.0702
            7   N4y N    26.5564  -15.2544
            8   C8y C    27.7531  -15.9584
            9   N5x N    27.7531  -17.3663
            10  C8y C    26.5564  -18.0702
            11  O5x O    28.9498  -15.2544
            12  C1c C    26.5564  -13.8465
            13  C1a C    27.7531  -13.1426
            14  C1a C    25.3597  -13.1426
            15  C1a C    21.6991  -15.2544
            16  C8y C    26.5564  -19.4781
            17  C8x C    27.7531  -20.1821
            18  C8x C    27.7531  -21.5900
            19  C8x C    26.5564  -22.2939
            20  C8x C    25.3597  -21.5900
            21  C8x C    25.3597  -20.1821
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13    7  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   10  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
///
ENTRY       D05639                      Drug
NAME        Proquinolate (USAN/INN)
FORMULA     C17H21NO5
EXACT_MASS  319.142
MOL_WEIGHT  319.3523
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 1698-95-9
            PubChem: 47207301
            LigandBox: D05639
            NIKKAJI: J7.564G
ATOM        23
            1   C8y C    24.6336  -17.7440
            2   C8y C    24.6336  -19.1201
            3   C8y C    25.8266  -17.0410
            4   C8x C    23.4403  -17.0646
            5   C8x C    23.4403  -19.8114
            6   N5x N    25.8384  -19.8054
            7   C8y C    27.0257  -17.7380
            8   C8y C    22.2649  -17.7440
            9   C8y C    22.2649  -19.1201
            10  C8x C    27.0080  -19.0552
            11  C7a C    28.2012  -17.0471
            12  O2a O    21.0837  -19.7935
            13  O7a O    29.3766  -17.7262
            14  O6a O    28.1952  -15.6943
            15  C1a C    30.7883  -16.8108
            16  O1a O    25.8223  -15.6307
            17  C1c C    21.0759  -21.2402
            18  C1a C    19.8241  -21.9542
            19  O2a O    21.0378  -17.0360
            20  C1c C    21.0376  -15.6307
            21  C1a C    19.8183  -14.9270
            22  C1a C    22.2832  -14.9114
            23  C1a C    22.2670  -21.9360
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 1
            16    8   9 1
            17    3  16 1
            18   12  17 1
            19   17  18 1
            20    8  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   17  23 1
///
ENTRY       D05640                      Drug
NAME        Prorenoate potassium (USAN/INN)
FORMULA     C23H31O4. K
EXACT_MASS  410.1859
MOL_WEIGHT  410.5881
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
             DG01885  Potassium-sparing diuretic
EFFICACY    Diuretic, Aldosterone antagonist
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 49847-97-4
            PubChem: 47207302
            LigandBox: D05640
            NIKKAJI: J37.272B
ATOM        28
            1   C1y C    26.5300  -19.5300
            2   C1y C    25.4800  -18.9000
            3   C1y C    27.7200  -18.9000
            4   C1y C    26.5300  -20.9300
            5   C1z C    24.2200  -19.5300
            6   C1x C    25.4800  -17.5700
            7   C1z C    27.7200  -17.5700
            8   C1x C    30.0300  -18.9000
            9   C1y C    25.4100  -21.5600
            10  C2y C    24.2200  -20.8600
            11  C1x C    23.1000  -18.9000
            12  C1a C    24.2200  -18.2700
            13  C1x C    26.6000  -16.8700
            14  C1z C    28.9100  -16.8700
            15  C1x C    30.0300  -17.5700
            16  C2x C    23.1000  -21.5600
            17  C1x C    21.9100  -19.5300
            18  C1b C    30.0300  -16.1700
            19  O1a O    28.9100  -15.2600
            20  C5x C    21.9100  -20.8600
            21  O5x O    20.7200  -21.5600
            22  C1a C    27.7200  -16.1700
            23  C1b C    31.2662  -16.8271
            24  C6a C    32.4828  -16.0671
            25  O6a O    33.7302  -16.7301 #-
            26  O6a O    32.5050  -14.7007
            27  C1x C    26.5300  -22.3300
            28  Z   K    35.5600  -16.8000 #+
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   10  16 2
            15   11  17 1
            16   14  18 1 #Down
            17   14  19 1 #Up
            18   16  20 1
            19   20  21 2
            20    7  13 1
            21   14  15 1
            22   17  20 1
            23    7  22 1 #Up
            24    9   4 1
            25   10   9 1
            26   18  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 2
            30    4  27 1
            31    9  27 1
///
ENTRY       D05641                      Drug
NAME        Proroxan hydrochloride (USAN)
FORMULA     C21H23NO3. HCl
EXACT_MASS  373.1445
MOL_WEIGHT  373.8732
EFFICACY    Antidepressant
COMMENT     Names previously used: Pyrroxane, Pirroksan.
            Anti-adrenergic (alpha-receptor)
DBLINKS     CAS: 33025-33-1
            PubChem: 47207303
            LigandBox: D05641
            NIKKAJI: J441.401B
ATOM        26
            1   C8y C    33.8770  -17.1672
            2   C8x C    33.8770  -18.5739
            3   C8x C    35.0951  -19.2772
            4   C8y C    36.3134  -18.5739
            5   C8y C    36.3134  -17.1672
            6   C8x C    35.0951  -16.4639
            7   O2x O    37.5315  -19.2772
            8   C1x C    38.7497  -18.5739
            9   C1x C    38.7497  -17.1672
            10  O2x O    37.5315  -16.4639
            11  C5a C    32.6589  -16.4639
            12  C1b C    31.4577  -17.1576
            13  O5a O    32.6588  -15.0575
            14  C1b C    30.2647  -16.4688
            15  N1y N    29.0678  -17.1601
            16  C1x C    29.0678  -18.5601
            17  C1x C    27.7363  -16.7275
            18  C1y C    26.9134  -17.8601
            19  C1x C    27.7363  -18.9927
            20  C8y C    25.4800  -17.8603
            21  C8x C    24.7753  -16.6403
            22  C8x C    23.3753  -16.6406
            23  C8x C    22.6756  -17.8531
            24  C8x C    23.3803  -19.0732
            25  C8x C    24.7803  -19.0729
            26  X   Cl   41.4728  -17.9409
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   16  19 1
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
///
ENTRY       D05642                      Drug
NAME        Prostalene (USAN);
            Synchrocept (TN)
FORMULA     C22H36O5
EXACT_MASS  380.2563
MOL_WEIGHT  380.5182
EFFICACY    Oxytocic
COMMENT     Prostaglandin F2 alpha analogue
TARGET      PTGFR [HSA:5737] [KO:K04262]
DBLINKS     CAS: 54120-61-5
            PubChem: 47207304
            LigandBox: D05642
ATOM        27
            1   C1y C    21.4180  -21.2459
            2   C1y C    21.4407  -19.8725
            3   C1y C    20.0286  -19.5591
            4   C1x C    19.3158  -20.7387
            5   C1y C    20.2173  -21.7811
            6   O1a O    19.4982  -18.3002
            7   O1a O    19.9066  -23.1114
            8   C2b C    22.6670  -22.3034
            9   C2b C    23.8583  -21.6473
            10  C1d C    25.0369  -22.3597
            11  C1b C    26.2344  -21.6999
            12  O1a O    24.0547  -23.5502
            13  C1a C    26.0191  -23.4113
            14  C1b C    27.4301  -22.4224
            15  C1b C    28.6400  -21.7560
            16  C1b C    29.8091  -22.4629
            17  C1a C    31.0226  -21.7946
            18  C1b C    22.6324  -19.1800
            19  C2b C    23.8449  -19.8800
            20  C0  C    25.2449  -19.8800
            21  C2b C    26.6449  -19.8800
            22  C1b C    27.8824  -19.1800
            23  C1b C    29.0949  -19.8800
            24  C7a C    30.3073  -19.1800
            25  O7a O    31.5197  -19.8800
            26  C1a C    32.7322  -19.1800
            27  O6a O    30.3073  -17.7800
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     5   7 1 #Down
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    1   8 1 #Up
            12   10  12 1 #Up
            13   10  13 1 #Down
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    2  18 1 #Down
            19   18  19 1
            20   19  20 2
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   24  27 2
///
ENTRY       D05643                      Drug
NAME        Protein hydrolysate (USP);
            Parenamine (TN)
REMARK      ATC code: B05BA04
EFFICACY    Replenisher (fluid and nutrient)
DBLINKS     CAS: 9015-54-7
            PubChem: 47207305
///
ENTRY       D05644                      Drug
NAME        Proxazole (USAN/INN)
FORMULA     C17H25N3O
EXACT_MASS  287.1998
MOL_WEIGHT  287.3999
REMARK      ATC code: A03AX07
            Chemical structure group: DG00048
EFFICACY    Analgesic, Anti-inflammatory, Smooth muscle relaxant
DBLINKS     CAS: 5696-09-3
            PubChem: 47207306
            LigandBox: D05644
            NIKKAJI: J8.051I
ATOM        21
            1   C8x C    14.3814  -19.2085
            2   C8x C    14.3814  -17.8065
            3   C8x C    15.5994  -17.1090
            4   C8y C    16.8034  -17.8065
            5   C8x C    16.8034  -19.2085
            6   C8x C    15.5994  -19.9132
            7   C1c C    18.0189  -17.1100
            8   C8y C    19.1720  -17.9046
            9   N5x N    20.2989  -17.0701
            10  C8y C    21.4400  -17.8854
            11  N5x N    19.6018  -19.2245
            12  O2x O    20.9996  -19.2217
            13  C1b C    22.6567  -17.1891
            14  N1c N    25.0735  -17.1959
            15  C1b C    23.8639  -17.8907
            16  C1b C    17.9837  -15.7628
            17  C1a C    19.3130  -15.0695
            18  C1b C    26.2801  -17.8961
            19  C1a C    27.4897  -17.2013
            20  C1b C    25.0767  -15.8009
            21  C1a C    26.2864  -15.1061
BOND        22
            1     4   5 1
            2     8   9 1
            3    10  12 1
            4    11   8 2
            5    11  12 1
            6     5   6 2
            7     6   1 1
            8    10  13 1
            9     4   7 1
            10    1   2 2
            11    7   8 1
            12    2   3 1
            13   14  15 1
            14   15  13 1
            15    9  10 2
            16    3   4 2
            17    7  16 1
            18   16  17 1
            19   14  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
///
ENTRY       D05645                      Drug
NAME        Proxicromil (USAN/INN)
FORMULA     C17H18O5
EXACT_MASS  302.1154
MOL_WEIGHT  302.3218
EFFICACY    Antiallergic
COMMENT     Cromoglicic acid derivative
DBLINKS     CAS: 60400-92-2
            PubChem: 47207307
            LigandBox: D05645
            NIKKAJI: J18.439J
ATOM        22
            1   C8y C    18.6200  -16.5200
            2   C8y C    18.6200  -15.1200
            3   C8y C    19.8800  -14.4200
            4   C8y C    21.0700  -15.1200
            5   C8y C    21.0700  -16.5200
            6   C8y C    19.8800  -17.2200
            7   O2x O    17.4300  -17.2200
            8   C8y C    16.2400  -16.5200
            9   C8x C    16.2400  -15.1200
            10  C8y C    17.4300  -14.4200
            11  C1x C    22.2600  -14.4200
            12  C1x C    23.5200  -15.1200
            13  C1x C    23.5200  -16.5200
            14  C1x C    22.2600  -17.2200
            15  O5x O    17.4300  -13.0200
            16  C6a C    14.9800  -17.2200
            17  O6a O    13.7900  -16.5200
            18  O6a O    14.9800  -18.6200
            19  C1b C    19.8800  -18.6200
            20  O1a O    19.8800  -13.0200
            21  C1b C    18.6647  -19.3151
            22  C1a C    17.4763  -18.6223
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    4  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    5  14 1
            17   10  15 2
            18    8  16 1
            19   16  17 1
            20   16  18 2
            21    6  19 1
            22    3  20 1
            23   19  21 1
            24   21  22 1
///
ENTRY       D05646                      Drug
NAME        Proxorphan tartrate (USAN)
FORMULA     (C19H25NO2)2. C4H6O6
EXACT_MASS  748.3935
MOL_WEIGHT  748.9014
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
EFFICACY    Analgesic, Antitussive, Opioid receptor agonist
COMMENT     Opioid alkaloid, morphinan
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 69815-39-0
            PubChem: 47207308
            LigandBox: D05646
ATOM        54
            1   C8y C    18.9479  -17.2089
            2   C8x C    18.9479  -18.5379
            3   C8y C    20.1370  -19.2373
            4   C8y C    21.3261  -18.5379
            5   C8x C    21.3261  -17.2089
            6   C8x C    20.1370  -16.5094
            7   O1a O    17.8288  -16.5094
            8   C1z C    20.1370  -20.5662
            9   C1y C    21.3261  -21.2657
            10  C1y C    22.5152  -20.5662
            11  C1x C    22.5152  -19.2373
            12  C1x C    18.9479  -21.2657
            13  O2x O    18.9479  -22.6647
            14  C1x C    20.1370  -23.2942
            15  C1x C    21.3261  -22.6647
            16  N1y N    23.7043  -21.2657
            17  C1x C    21.3261  -19.9368
            18  C1x C    23.7043  -19.9368
            19  C1b C    25.1032  -21.2657
            20  C1y C    25.8026  -22.5248
            21  C1x C    26.9339  -23.1324
            22  C1x C    25.8117  -23.8445
            23  O6a O    29.2832  -19.8107
            24  C6a C    30.4958  -20.5106
            25  C1c C    31.7083  -19.8107
            26  C1c C    32.9207  -20.5106
            27  C6a C    34.1333  -19.8107
            28  O6a O    35.3456  -20.5106
            29  O6a O    30.4958  -21.9106
            30  O1a O    31.7083  -18.4106
            31  O1a O    32.9207  -21.9107
            32  O6a O    34.1333  -18.4109
            33  C8y C    18.9479  -17.2089
            34  C8x C    18.9479  -18.5379
            35  C8y C    20.1370  -19.2373
            36  C8y C    21.3261  -18.5379
            37  C8x C    21.3261  -17.2089
            38  C8x C    20.1370  -16.5094
            39  C1x C    22.5152  -19.2373
            40  C1y C    22.5152  -20.5662
            41  C1y C    21.3261  -21.2657
            42  C1z C    20.1370  -20.5662
            43  C1x C    18.9479  -21.2657
            44  O2x O    18.9479  -22.6647
            45  C1x C    20.1370  -23.2942
            46  C1x C    21.3261  -22.6647
            47  C1x C    21.3261  -19.9368
            48  C1x C    23.7043  -19.9368
            49  N1y N    23.7043  -21.2657
            50  C1b C    25.1032  -21.2657
            51  C1y C    25.8026  -22.5248
            52  C1x C    26.9339  -23.1324
            53  C1x C    25.8117  -23.8445
            54  O1a O    17.8288  -16.5094
BOND        61
            1    23  24 1
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5    27  28 1
            6    24  29 2
            7    25  30 1 #Up
            8    26  31 1 #Up
            9    27  32 2
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    1   7 1
            17    3   8 1
            18    8   9 1
            19    9  10 1
            20   10  11 1
            21    4  11 1
            22    8  12 1
            23   12  13 1
            24   13  14 1
            25   14  15 1
            26    9  15 1
            27   10  16 1 #Up
            28    8  17 1 #Up
            29   16  18 1
            30   17  18 1
            31   16  19 1
            32   19  20 1
            33   21  20 1
            34   20  22 1
            35   21  22 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   33  38 1
            42   33  54 1
            43   35  42 1
            44   42  41 1
            45   41  40 1
            46   40  39 1
            47   36  39 1
            48   42  43 1
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   41  46 1
            53   40  49 1 #Up
            54   42  47 1 #Up
            55   49  48 1
            56   47  48 1
            57   49  50 1
            58   50  51 1
            59   52  51 1
            60   51  53 1
            61   52  53 1
BRACKET     1    16.1700  -24.7800   16.1700  -15.3300
            1    27.2300  -15.3300   27.2300  -24.7800
            1  2
  ORIGINAL  1    1   2   3   4   5   6  11  10   9   8  12  13  14  15  17  18
            1   16  20  21  22  23  19   7
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56
///
ENTRY       D05647                      Drug
NAME        Prussian blue insoluble (USAN);
            Ferric hexacyanoferrate (II);
            Radiogardase (TN)
FORMULA     (Fe. (CN)6)3. 4Fe
EXACT_MASS  859.5999
MOL_WEIGHT  859.2282
REMARK      ATC code: V03AB31
            Product: D05647<US>
EFFICACY    Antidote (cesium, thallium)
COMMENT     treatment of patients with known or suspected internal contamination with radioactive cesium and/or non-radioactive thallium to increase their rates of elimination
DBLINKS     CAS: 14038-43-8
            PubChem: 47207309
            NIKKAJI: J203.572C
ATOM        43
            1   C3a C    27.2710  -17.5180 #-
            2   N3a N    26.0543  -16.8155
            3   C3a C    28.9348  -16.5075 #-
            4   N3a N    28.9351  -15.0818
            5   C3a C    27.2710  -19.5388 #-
            6   N3a N    26.0829  -20.2069
            7   C3a C    28.9348  -20.5493 #-
            8   N3a N    28.9350  -21.9656
            9   C3a C    30.5985  -19.5388 #-
            10  N3a N    31.8124  -20.2215
            11  C3a C    30.5985  -17.5180 #-
            12  N3a N    31.8086  -16.8194
            13  Z   Fe   28.4953  -18.5237 #2+
            14  Z   Fe   36.7141  -21.6145 #3+
            15  C3a C    27.2710  -17.5180 #-
            16  N3a N    26.0543  -16.8155
            17  C3a C    28.9348  -16.5075 #-
            18  N3a N    28.9351  -15.0818
            19  C3a C    27.2710  -19.5388 #-
            20  N3a N    26.0829  -20.2069
            21  C3a C    28.9348  -20.5493 #-
            22  N3a N    28.9350  -21.9656
            23  C3a C    30.5985  -19.5388 #-
            24  N3a N    31.8124  -20.2215
            25  C3a C    30.5985  -17.5180 #-
            26  N3a N    31.8086  -16.8194
            27  Z   Fe   28.4953  -18.5237 #2+
            28  C3a C    27.2710  -17.5180 #-
            29  N3a N    26.0543  -16.8155
            30  C3a C    28.9348  -16.5075 #-
            31  N3a N    28.9351  -15.0818
            32  C3a C    27.2710  -19.5388 #-
            33  N3a N    26.0829  -20.2069
            34  C3a C    28.9348  -20.5493 #-
            35  N3a N    28.9350  -21.9656
            36  C3a C    30.5985  -19.5388 #-
            37  N3a N    31.8124  -20.2215
            38  C3a C    30.5985  -17.5180 #-
            39  N3a N    31.8086  -16.8194
            40  Z   Fe   28.4953  -18.5237 #2+
            41  Z   Fe   36.7141  -21.6145 #3+
            42  Z   Fe   36.7141  -21.6145 #3+
            43  Z   Fe   36.7141  -21.6145 #3+
BOND        18
            1     1   2 3
            2     3   4 3
            3     5   6 3
            4     7   8 3
            5     9  10 3
            6    11  12 3
            7    15  16 3
            8    17  18 3
            9    19  20 3
            10   21  22 3
            11   23  24 3
            12   25  26 3
            13   28  29 3
            14   30  31 3
            15   32  33 3
            16   34  35 3
            17   36  37 3
            18   38  39 3
BRACKET     1    24.9900  -22.5400   24.9900  -14.6300
            1    32.5500  -14.6300   32.5500  -22.5400
            1  3
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30
            1   31  32  33  34  35  36  37  38  39  40
            2    36.0500  -22.4700   36.0500  -20.5100
            2    38.3600  -20.5100   38.3600  -22.4700
            2  4
  ORIGINAL  2   14
  REPEAT    2   41  42  43
///
ENTRY       D05648                      Drug
NAME        Pseudoephedrine polistirex (USAN);
            Pseudo-12 (TN)
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      ATC code: R01BA02
            Chemical structure group: DG01042
            Product (mixture): D11647<US>
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     PubChem: 47207310
///
ENTRY       D05649                      Drug
NAME        Pseudoephedrine sulfate (USP);
            Afrinol (TN)
FORMULA     (C10H15NO)2. H2SO4
EXACT_MASS  428.1981
MOL_WEIGHT  428.5429
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      ATC code: R01BA02
            Chemical structure group: DG01042
            Product (mixture): D10850<US> D11647<US>
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 7460-12-0
            PubChem: 47207311
            LigandBox: D05649
            NIKKAJI: J244.751G
ATOM        29
            1   S4a S    36.2600  -21.0700
            2   O1d O    36.2600  -19.6700
            3   O1d O    36.2600  -22.4700
            4   O1d O    34.8600  -21.0700
            5   O1d O    37.6600  -21.0700
            6   C8y C    25.6900  -21.0700
            7   C8x C    25.6900  -22.4700
            8   C8x C    24.5000  -23.1700
            9   C8x C    23.2400  -22.4700
            10  C8x C    23.2400  -21.0700
            11  C8x C    24.5000  -20.3700
            12  C1c C    26.8800  -20.3700
            13  C1c C    28.0700  -21.0700
            14  N1b N    29.2600  -20.3700
            15  C1a C    28.0700  -22.4700
            16  O1a O    26.8800  -18.9700
            17  C1a C    30.4781  -21.0601
            18  C8y C    25.6900  -21.0700
            19  C8x C    25.6900  -22.4700
            20  C8x C    24.5000  -23.1700
            21  C8x C    23.2400  -22.4700
            22  C8x C    23.2400  -21.0700
            23  C8x C    24.5000  -20.3700
            24  C1c C    26.8800  -20.3700
            25  C1c C    28.0700  -21.0700
            26  N1b N    29.2600  -20.3700
            27  C1a C    30.4781  -21.0601
            28  C1a C    28.0700  -22.4700
            29  O1a O    26.8800  -18.9700
BOND        28
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Up
            15   12  16 1 #Down
            16   14  17 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   18  24 1
            24   24  25 1
            25   25  26 1
            26   25  28 1 #Up
            27   24  29 1 #Down
            28   26  27 1
BRACKET     1    22.4000  -24.2200   22.4000  -17.5700
            1    32.3400  -17.5700   32.3400  -24.2200
            1  2
  ORIGINAL  1    6   7   8   9  10  11  12  13  14  17  15  16
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D05650                      Drug
NAME        Psyllium hemicellulose (USP)
EFFICACY    Laxative, Cholesterol-lowering agent
COMMENT     Laxation and cholesterol lowering
DBLINKS     CAS: 9034-32-6
            PubChem: 47207312
///
ENTRY       D05651            Crude     Drug
NAME        Psyllium husk (USP);
            Hydrocil instant (TN)
SOURCE      Plantago ovata [TAX:185002]
EFFICACY    Laxative
DBLINKS     CAS: 8063-16-9
            PubChem: 47207313
///
ENTRY       D05652                      Drug
NAME        Pumice (USP)
EFFICACY    Abrasive (dental)
DBLINKS     CAS: 1332-09-8
            PubChem: 47207314
///
ENTRY       D05653                      Drug
NAME        Puromycin (USAN)
FORMULA     C22H29N7O5
EXACT_MASS  471.223
MOL_WEIGHT  471.5096
SOURCE      Streptomyces alboniger [TAX:132473]
REMARK      Same as: C01610
            Chemical structure group: DG01220
EFFICACY    Antibiotic, Antineoplastic, Antiprotozoal (Trypanosoma), Protein biosynthesis inhibitor
COMMENT     Aminonucleoside
TARGET      ribosome
DBLINKS     CAS: 53-79-2
            PubChem: 47207315
            ChEBI: 17939
            PDB-CCD: PUY
            LigandBox: D05653
            NIKKAJI: J2.310H
ATOM        34
            1   N4y N    43.2984  -18.6210
            2   C8y C    44.3682  -19.3693
            3   C1y C    42.0065  -19.0478
            4   C8x C    43.7837  -17.2181
            5   C8y C    45.6074  -18.4515
            6   N5x N    44.3626  -20.7958
            7   C1y C    41.5738  -20.3046
            8   O2x O    40.8666  -18.1885
            9   N5x N    45.2392  -17.2298
            10  C8y C    46.8702  -19.0127
            11  C8x C    45.7654  -21.3862
            12  C1y C    40.1826  -20.3046
            13  O1a O    42.2345  -21.4445
            14  C1y C    39.7558  -18.9895
            15  N5x N    46.8938  -20.5035
            16  N1c N    47.9807  -18.1827
            17  N1b N    39.3642  -21.4388
            18  C1b C    38.4230  -18.5509
            19  C1a C    49.2670  -18.7321
            20  C1a C    47.9571  -16.7913
            21  C5a C    40.0541  -22.6429
            22  O1a O    37.3824  -19.4864
            23  C1c C    39.3466  -23.8530
            24  O5a O    41.4511  -22.5789
            25  C1b C    40.0424  -25.0573
            26  C8y C    41.4394  -25.0573
            27  C8x C    42.1292  -26.2674
            28  C8x C    42.1409  -23.8589
            29  C8x C    43.5205  -26.2732
            30  C8x C    43.5322  -23.8589
            31  C8y C    44.2220  -25.0690
            32  O2a O    45.6191  -25.0748
            33  C1a C    46.3148  -23.8530
            34  N1a N    37.9495  -23.8473
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33    5   9 1
            34   11  15 1
            35   12  14 1
            36   30  31 1
            37   23  34 1 #Down
///
ENTRY       D05655                      Drug
NAME        Puromycin hydrochloride (USAN);
            Puromycin dihydrochloride
FORMULA     C22H29N7O5. 2HCl
EXACT_MASS  543.1764
MOL_WEIGHT  544.4314
REMARK      Same as: C11618
            Chemical structure group: DG01220
EFFICACY    Antibiotic, Antineoplastic, Antiprotozoal (Trypanosoma), Protein biosynthesis inhibitor
TARGET      ribosome
DBLINKS     CAS: 58-58-2
            PubChem: 47207316
            ChEBI: 8642
            LigandBox: D05655
            NIKKAJI: J342.689K
ATOM        36
            1   N4y N    25.3084  -15.5410
            2   C8y C    26.3782  -16.2893
            3   C1y C    24.0165  -15.9678
            4   C8x C    25.7937  -14.1381
            5   C8y C    27.6174  -15.3715
            6   N5x N    26.3726  -17.7158
            7   C1y C    23.5838  -17.2246
            8   O2x O    22.8766  -15.1085
            9   N5x N    27.2492  -14.1498
            10  C8y C    28.8802  -15.9327
            11  C8x C    27.7754  -18.3062
            12  C1y C    22.1926  -17.2246
            13  O1a O    24.2445  -18.3645
            14  C1y C    21.7658  -15.9095
            15  N5x N    28.9038  -17.4235
            16  N1c N    29.9907  -15.1027
            17  N1b N    21.3742  -18.3588
            18  C1b C    20.4330  -15.4709
            19  C1a C    31.2770  -15.6521
            20  C1a C    29.9671  -13.7113
            21  C5a C    22.0641  -19.5629
            22  O1a O    19.3924  -16.4064
            23  C1c C    21.3566  -20.7730
            24  O5a O    23.4611  -19.4989
            25  C1b C    22.0524  -21.9773
            26  C8y C    23.4494  -21.9773
            27  C8x C    24.1392  -23.1874
            28  C8x C    24.1509  -20.7789
            29  C8x C    25.5305  -23.1932
            30  C8x C    25.5422  -20.7789
            31  C8y C    26.2320  -21.9890
            32  O2a O    27.6291  -21.9948
            33  C1a C    28.3248  -20.7730
            34  N1a N    19.9595  -20.7673
            35  X   Cl   33.1800  -19.6000
            36  X   Cl   33.1800  -19.6000
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33    5   9 1
            34   11  15 1
            35   12  14 1
            36   30  31 1
            37   23  34 1 #Down
BRACKET     1    31.1500  -20.5800   31.1500  -18.6200
            1    34.2300  -18.6200   34.2300  -20.5800
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D05656                      Drug
NAME        Pyrabrom (USAN)
FORMULA     C17H23N3O. C7H7BrN4O2
EXACT_MASS  543.1594
MOL_WEIGHT  544.4441
EFFICACY    Antiallergic
DBLINKS     CAS: 606-05-3
            PubChem: 47207317
            LigandBox: D05656
ATOM        35
            1   N4y N     9.5200  -15.7500
            2   C8y C     9.5200  -17.1500
            3   N4y N    10.7324  -17.8500
            4   C8y C    11.9449  -17.1500
            5   C8y C    11.9449  -15.7500
            6   C8y C    10.7324  -15.0500
            7   N5x N    13.2764  -17.5826
            8   C8y C    14.0993  -16.4500
            9   N4x N    13.2764  -15.3174
            10  O5x O    10.7324  -13.6502
            11  O5x O     8.3076  -17.8500
            12  C1a C     8.3076  -15.0500
            13  C1a C    10.7324  -19.2498
            14  X   Br   15.4700  -16.4500
            15  C8x C    20.8600  -15.4700
            16  C8y C    20.8600  -16.8700
            17  C8x C    22.0724  -17.5700
            18  C8x C    23.2849  -16.8700
            19  C8y C    23.2849  -15.4700
            20  C8x C    22.0724  -14.7700
            21  O2a O    19.6476  -17.5700
            22  C1a C    18.4521  -16.8796
            23  C1b C    24.5160  -14.7590
            24  N1c N    25.7212  -15.4547
            25  C1b C    26.9035  -14.7719
            26  C1b C    28.0975  -15.4612
            27  C8y C    25.7216  -16.8696
            28  N5x N    24.4858  -17.5840
            29  C8x C    24.4865  -18.9840
            30  C8x C    25.6993  -19.6834
            31  C8x C    26.9352  -18.9690
            32  C8x C    26.9344  -17.5690
            33  N1c N    29.2854  -14.7752
            34  C1a C    30.4765  -15.4629
            35  C1a C    29.2855  -13.3702
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 2
            13    1  12 1
            14    3  13 1
            15    8  14 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   16  21 1
            23   21  22 1
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   24  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   26  33 1
            36   33  34 1
            37   33  35 1
///
ENTRY       D05657                      Drug
NAME        Pyrantel tartrate (USP);
            Banminth (TN)
FORMULA     C11H14N2S. C4H6O6
EXACT_MASS  356.1042
MOL_WEIGHT  356.3941
REMARK      ATC code: P02CC01
            Chemical structure group: DG01025
            Product (DG01025): D00486<JP>
EFFICACY    Anthelmintic
COMMENT     Tetrahydropyrimidine derivative
DBLINKS     CAS: 33401-94-4
            PubChem: 47207318
            LigandBox: D05657
            NIKKAJI: J311.442B
ATOM        24
            1   C2y C    26.1564  -17.0624
            2   C2b C    27.3641  -16.3740
            3   N1y N    26.1564  -18.4686
            4   N2x N    24.9487  -16.3623
            5   C2b C    28.5777  -17.0684
            6   C1x C    24.9487  -19.1687
            7   C1a C    27.3757  -19.1687
            8   C1x C    23.7296  -17.0624
            9   C8y C    29.7853  -16.3799
            10  C1x C    23.7296  -18.4686
            11  C8x C    29.8244  -14.9860
            12  S2x S    31.1128  -16.8434
            13  C8x C    31.1599  -14.5793
            14  C8x C    31.9605  -15.7289
            15  O6a O    34.3231  -17.5706
            16  C6a C    35.5356  -18.2706
            17  C1c C    36.7481  -17.5706
            18  C1c C    37.9605  -18.2706
            19  C6a C    39.1731  -17.5706
            20  O6a O    40.3855  -18.2706
            21  O6a O    35.5356  -19.6705
            22  O1a O    36.7481  -16.1705
            23  O1a O    37.9605  -19.6706
            24  O6a O    39.1731  -16.1708
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  10 1
            15   13  14 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   16  21 2
            22   17  22 1 #Down
            23   18  23 1 #Down
            24   19  24 2
///
ENTRY       D05658                      Drug
NAME        Pyrazofurin (USAN);
            Pirazofurin (INN)
FORMULA     C9H13N3O6
EXACT_MASS  259.0804
MOL_WEIGHT  259.216
REMARK      Same as: C22195
EFFICACY    Antineoplastic, Antimetabolite
DBLINKS     CAS: 30868-30-5
            PubChem: 47207319
            ChEBI: 90284
            LigandBox: D05658
            NIKKAJI: J20.396C
ATOM        18
            1   C1y C    13.7900  -22.8900
            2   C1y C    14.2100  -24.2200
            3   C1y C    15.6100  -24.2200
            4   C1y C    16.0300  -22.8900
            5   O2x O    14.9100  -22.0500
            6   C1b C    12.6000  -22.1900
            7   O1a O    11.4100  -22.8900
            8   C8y C    17.2200  -22.1900
            9   N5x N    17.6400  -20.8600
            10  N4x N    19.0400  -20.8600
            11  C8y C    19.4600  -22.1900
            12  C8y C    18.3400  -23.0300
            13  O1a O    13.3700  -25.3400
            14  O1a O    16.4500  -25.3400
            15  C5a C    20.6500  -22.8900
            16  N1a N    21.8400  -22.1900
            17  O5a O    20.6500  -24.2900
            18  O1a O    18.3400  -24.4300
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 1
            8     4   8 1 #Up
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12   8 1
            14    2  13 1 #Down
            15    3  14 1 #Down
            16   11  15 1
            17   15  16 1
            18   15  17 2
            19   12  18 1
///
ENTRY       D05659            Crude     Drug
NAME        Pyrethrum extract (USP);
            Chrysanthemum cinerariaefolium extract
COMPONENT   Pyrethrins I [CPD:C07594], Pyrethrins II [CPD:C09894], other ester
SOURCE      Tanacetum cinerariifolium [TAX:118510]
REMARK      ATC code: P03AC01
            Chemical structure group: DG01028
EFFICACY    Pediculicide
DBLINKS     CAS: 89997-63-7
            PubChem: 47207320
///
ENTRY       D05660                      Drug
NAME        Pyrilamine maleate (USP);
            Pymafed (TN)
FORMULA     C17H23N3O. C4H4O4
EXACT_MASS  401.1951
MOL_WEIGHT  401.4562
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA02 R06AC01
            Chemical structure group: DG00382
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Pyrilamine is called Mepyramine in INN.
            Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 59-33-6
            PubChem: 47207321
            LigandBox: D05660
            NIKKAJI: J388.812F
ATOM        29
            1   C8x C     4.1570   -4.4301
            2   C8y C     4.1570   -5.8320
            3   C8x C     5.3709   -6.5329
            4   C8x C     6.5851   -5.8320
            5   C8y C     6.5851   -4.4301
            6   C8x C     5.3709   -3.7292
            7   O2a O     2.9430   -6.5329
            8   C1a C     1.7459   -5.8416
            9   C1b C     7.8177   -3.7182
            10  N1c N     9.0246   -4.4148
            11  C1b C    10.2084   -3.7311
            12  C1b C    11.4040   -4.4213
            13  C8y C     9.0250   -5.8316
            14  N5x N     7.7875   -6.5469
            15  C8x C     7.7882   -7.9488
            16  C8x C     9.0026   -8.6490
            17  C8x C    10.2401   -7.9337
            18  C8x C    10.2393   -6.5318
            19  N1c N    12.5934   -3.7344
            20  C1a C    13.7861   -4.4230
            21  C1a C    12.5935   -2.3276
            22  C6a C    21.0885   -6.1462
            23  C2b C    20.4134   -4.9815
            24  O6a O    20.4889   -7.3864
            25  O6a O    22.4391   -6.1399
            26  C2b C    18.7965   -4.9877
            27  C6a C    18.1275   -6.1585
            28  O6a O    16.7769   -6.1585
            29  O6a O    18.8090   -7.3925
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
            23   22  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 2
            27   26  27 1
            28   27  28 1
            29   27  29 2
///
ENTRY       D05661                      Drug
NAME        Pyrinoline (USAN/INN);
            Surexin (TN)
FORMULA     C27H20N4O
EXACT_MASS  416.1637
MOL_WEIGHT  416.4739
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 1740-22-3
            PubChem: 47207322
            LigandBox: D05661
            NIKKAJI: J9.530C
ATOM        32
            1   C8x C     7.3500  -21.6300
            2   C8x C     7.3500  -23.0300
            3   C8x C     8.5624  -23.7300
            4   N5x N     9.7749  -23.0300
            5   C8y C     9.7749  -21.6300
            6   C8x C     8.5624  -20.9300
            7   N5x N    12.1997  -23.0300
            8   C8y C    12.1997  -21.6300
            9   C1d C    10.9873  -20.9300
            10  C8x C    13.4122  -23.7300
            11  C8x C    14.6246  -23.0300
            12  C8x C    14.6246  -21.6300
            13  C8x C    13.4122  -20.9300
            14  C2y C    10.9873  -19.5300
            15  C2x C    12.1217  -18.7058
            16  C2y C    11.6884  -17.3723
            17  C2x C    10.2862  -17.3723
            18  C2x C     9.8529  -18.7058
            19  O1a O     9.7749  -20.2300
            20  C2c C    12.5177  -16.2309
            21  C8y C    13.9231  -16.2386
            22  C8y C    11.8918  -14.9939
            23  N5x N    12.6664  -13.8084
            24  C8x C    12.0343  -12.5592
            25  C8x C    10.6365  -12.5520
            26  C8x C     9.8618  -13.6675
            27  C8x C    10.4939  -14.9867
            28  C8x C    14.6231  -17.4510
            29  C8x C    16.0231  -17.4510
            30  C8x C    16.7231  -16.2386
            31  C8x C    16.0231  -15.0261
            32  N5x N    14.6231  -15.0261
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21    9  19 1
            22   16  20 2
            23   20  21 1
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   21  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   21  32 1
///
ENTRY       D05662                      Drug
NAME        Pyrithione sodium (USAN);
            Sodium omadine (TN)
FORMULA     C5H4NOS. Na
EXACT_MASS  148.9911
MOL_WEIGHT  149.1461
EFFICACY    Antibacterial (topical)
DBLINKS     CAS: 15922-78-8
            PubChem: 47207323
            LigandBox: D05662
            NIKKAJI: J66.622J
ATOM        9
            1   C8x C    24.1794  -17.7298
            2   C8x C    24.1794  -19.1293
            3   C8x C    25.3915  -19.8292
            4   N4y N    26.6036  -19.1293
            5   C8y C    26.6036  -17.7298
            6   C8x C    25.3915  -17.0299
            7   O1b O    27.8171  -19.8299 #-
            8   S0  S    27.8171  -17.0291
            9   Z   Na   29.7002  -19.8954 #+
BOND        8
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     5   8 2
///
ENTRY       D05663                      Drug
NAME        Pyrovalerone hydrochloride (USAN)
FORMULA     C16H23NO. HCl
EXACT_MASS  281.1546
MOL_WEIGHT  281.8209
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
EFFICACY    Stimulant (central), Noradrenaline and dopamine reuptake inhibitor
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 1147-62-2
            PubChem: 47207324
            LigandBox: D05663
            NIKKAJI: J473.068B
ATOM        19
            1   C8x C    13.7200  -18.7600
            2   C8y C    13.7200  -20.1600
            3   C8x C    14.9324  -20.8600
            4   C8x C    16.1449  -20.1600
            5   C8y C    16.1449  -18.7600
            6   C8x C    14.9324  -18.0600
            7   C1a C    12.5076  -20.8600
            8   C5a C    17.3760  -18.0490
            9   C1c C    18.5812  -18.7447
            10  O5a O    17.3757  -16.6601
            11  C1b C    19.7635  -18.0619
            12  N1y N    18.5816  -20.1596
            13  C1b C    20.9575  -18.7512
            14  C1a C    22.1454  -18.0652
            15  C1x C    17.4287  -20.9983
            16  C1x C    17.8700  -22.3539
            17  C1x C    19.2957  -22.3531
            18  C1x C    19.7355  -20.9970
            19  X   Cl   23.5900  -21.2100
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    9  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
///
ENTRY       D05664                      Drug
NAME        Pyroxamine maleate (USAN)
FORMULA     C18H20ClNO. C4H4O4
EXACT_MASS  417.1343
MOL_WEIGHT  417.8827
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 5560-75-8
            PubChem: 47207325
            LigandBox: D05664
            NIKKAJI: J252.784G
ATOM        29
            1   C8x C     7.4900  -18.1300
            2   C8x C     7.4900  -19.5300
            3   C8x C     8.7024  -20.2300
            4   C8x C     9.9149  -19.5300
            5   C8y C     9.9149  -18.1300
            6   C8x C     8.7024  -17.4300
            7   C8x C    12.3397  -19.5300
            8   C8y C    12.3397  -18.1300
            9   C1c C    11.1273  -17.4300
            10  C8x C    13.5522  -20.2300
            11  C8y C    14.7646  -19.5300
            12  C8x C    14.7646  -18.1300
            13  C8x C    13.5522  -17.4300
            14  O2a O    11.1273  -16.0300
            15  X   Cl   15.9811  -20.2323
            16  C1y C    12.3418  -15.3288
            17  C1x C    13.6029  -15.8905
            18  N1y N    14.5268  -14.8646
            19  C1x C    13.8366  -13.6689
            20  C1x C    12.4862  -13.9558
            21  C1a C    15.9490  -14.8748
            22  C6a C    23.6085  -17.6962
            23  C2b C    22.9334  -16.5315
            24  O6a O    23.0089  -18.9364
            25  O6a O    24.9591  -17.6899
            26  C2b C    21.3165  -16.5377
            27  C6a C    20.6475  -17.7085
            28  O6a O    19.2969  -17.7085
            29  O6a O    21.3290  -18.9425
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   18  21 1
            24   22  23 1
            25   22  24 1
            26   22  25 2
            27   23  26 2
            28   26  27 1
            29   27  28 1
            30   27  29 2
///
ENTRY       D05665                      Drug
NAME        Pyrrocaine (USAN/INN)
FORMULA     C14H20N2O
EXACT_MASS  232.1576
MOL_WEIGHT  232.3214
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 2210-77-7
            PubChem: 47207326
            LigandBox: D05665
            NIKKAJI: J7.363F
ATOM        17
            1   C8y C    22.9232  -18.4384
            2   N1b N    24.1386  -19.1412
            3   C8y C    21.7133  -19.1469
            4   C8y C    22.9232  -17.0384
            5   C5a C    25.3486  -18.4326
            6   C8x C    20.5035  -18.4384
            7   C1a C    21.7191  -20.5412
            8   C8x C    21.7133  -16.3413
            9   C1a C    24.1271  -16.3413
            10  C1b C    26.5583  -19.1412
            11  O5a O    25.3371  -17.0277
            12  C8x C    20.5035  -17.0384
            13  N1y N    27.7740  -18.4326
            14  C1x C    29.0601  -18.9988
            15  C1x C    29.9962  -17.9506
            16  C1x C    29.2885  -16.7364
            17  C1x C    27.9151  -17.0343
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13    8  12 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
///
ENTRY       D05666                      Drug
NAME        Pyrroliphene hydrochloride (USAN)
FORMULA     C23H29NO2. HCl
EXACT_MASS  387.1965
MOL_WEIGHT  387.9428
EFFICACY    Analgesic
DBLINKS     CAS: 5591-44-6
            PubChem: 47207327
            LigandBox: D05666
            NIKKAJI: J244.719C
ATOM        27
            1   C8x C    21.1265  -17.7033
            2   C8x C    21.1265  -19.1025
            3   C8x C    22.3382  -19.8021
            4   C8x C    23.5500  -19.1025
            5   C8y C    23.5500  -17.7033
            6   C8x C    22.3382  -17.0038
            7   C1b C    24.7803  -16.9928
            8   C1d C    25.9848  -17.6880
            9   O7a O    27.1664  -17.0057
            10  C1c C    25.9852  -19.1021
            11  C8y C    25.9848  -16.2889
            12  C7a C    28.3597  -17.6945
            13  C1b C    27.1734  -19.7880
            14  C1a C    29.5468  -17.0090
            15  O6a O    28.3599  -19.1022
            16  C1a C    24.7501  -19.8160
            17  N1y N    27.1741  -21.2009
            18  C1x C    26.0223  -22.0390
            19  C1x C    26.4634  -23.3934
            20  C1x C    27.8878  -23.3924
            21  C1x C    28.3271  -22.0373
            22  C8x C    27.1665  -15.6065
            23  C8x C    27.1664  -14.2074
            24  C8x C    25.9546  -13.5079
            25  C8x C    24.7729  -14.1902
            26  C8x C    24.7730  -15.5893
            27  X   Cl   31.1500  -21.1400
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    9  12 1
            13   10  13 1
            14   12  14 1
            15   12  15 2
            16   10  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   11  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   11  26 1
///
ENTRY       D05667                      Drug
NAME        Quadazocine mesylate (USAN)
FORMULA     C25H37NO2. CH4SO3
EXACT_MASS  479.2705
MOL_WEIGHT  479.6724
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01586  Opioid receptor antagonist
EFFICACY    Opioid receptor silent antagonist
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 71276-44-3
            PubChem: 47207328
            LigandBox: D05667
ATOM        33
            1   O1d O    34.1600  -31.3600
            2   S4a S    34.1600  -32.6200
            3   C1a C    32.9000  -32.6200
            4   O1d O    35.4900  -32.6200
            5   O1d O    34.1600  -33.8800
            6   C1z C    20.1600  -33.5300
            7   C8y C    20.1600  -32.2000
            8   C1z C    21.4900  -34.2300
            9   C1a C    19.0400  -34.1600
            10  C1x C    21.4900  -32.9000
            11  C8x C    19.0400  -31.5000
            12  C8y C    21.4900  -31.5000
            13  C1y C    22.6100  -33.5300
            14  C1x C    23.7300  -32.9000
            15  C8y C    19.0400  -30.1700
            16  C1x C    22.6100  -32.2700
            17  C8x C    21.4900  -30.1700
            18  N1y N    23.7300  -34.2300
            19  C8x C    20.2300  -29.4700
            20  O1a O    17.9200  -29.4700
            21  C1a C    25.0600  -33.5300
            22  C1b C    22.6800  -34.9300
            23  C1b C    22.6800  -36.4000
            24  C5a C    23.9400  -37.1000
            25  C1b C    25.1300  -36.4000
            26  C1b C    26.3200  -37.1000
            27  C1y C    27.5800  -36.4000
            28  C1a C    20.2300  -34.9300
            29  O5a O    23.9400  -38.5000
            30  C1x C    28.8494  -36.9905
            31  C1x C    29.8032  -35.9656
            32  C1x C    29.1233  -34.7418
            33  C1x C    27.7493  -35.0103
BOND        35
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     6  10 1 #Up
            9     7  11 2
            10    7  12 1
            11    8  13 1
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 2
            16   13  18 1 #Up
            17   15  19 2
            18   15  20 1
            19   13  16 1
            20   14  18 1
            21   17  19 1
            22   18  21 1
            23    8  22 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29    8  28 1 #Up
            30   24  29 2
            31   27  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   27  33 1
///
ENTRY       D05668                      Drug
NAME        Quazinone (USAN/INN)
FORMULA     C11H10ClN3O
EXACT_MASS  235.0512
MOL_WEIGHT  235.6696
EFFICACY    Cardiotonic
DBLINKS     CAS: 70018-51-8
            PubChem: 47207329
            LigandBox: D05668
            NIKKAJI: J22.769B
ATOM        16
            1   C8x C    22.6910  -18.4266
            2   C8x C    22.6910  -19.8279
            3   C8x C    23.9045  -20.5285
            4   C8y C    25.1181  -19.8279
            5   C8y C    25.1181  -18.4266
            6   C8y C    23.9045  -17.7259
            7   N2x N    26.3316  -20.5285
            8   C2y C    27.5451  -19.8279
            9   N1y N    27.5451  -18.4266
            10  C1x C    26.3316  -17.7259
            11  N1x N    28.8779  -20.2609
            12  C5x C    29.7015  -19.1272
            13  C1y C    28.8779  -17.9936
            14  O5x O    31.0987  -19.1272
            15  X   Cl   23.9045  -16.3249
            16  C1a C    29.3050  -16.6786
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   12  14 2
            17    6  15 1
            18   13  16 1 #Down
///
ENTRY       D05669                      Drug
NAME        Quazodine (USAN/INN)
FORMULA     C12H14N2O2
EXACT_MASS  218.1055
MOL_WEIGHT  218.2518
EFFICACY    Bronchodilator, Cardiotonic
DBLINKS     CAS: 4015-32-1
            PubChem: 47207330
            LigandBox: D05669
            NIKKAJI: J8.290B
ATOM        16
            1   C8y C    10.3600  -17.4300
            2   C8y C    10.3600  -18.8300
            3   C8x C    11.5724  -19.5300
            4   C8y C    12.7849  -18.8300
            5   C8y C    12.7849  -17.4300
            6   C8x C    11.5724  -16.7300
            7   N5x N    13.9973  -19.5300
            8   C8x C    15.2097  -18.8300
            9   N5x N    15.2097  -17.4300
            10  C8y C    13.9973  -16.7300
            11  O2a O     9.1476  -16.7300
            12  C1a C     7.9351  -17.4300
            13  C1a C     7.9351  -18.8300
            14  O2a O     9.1476  -19.5300
            15  C1b C    13.9973  -15.3300
            16  C1a C    15.2118  -14.6288
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16   10  15 1
            17   15  16 1
///
ENTRY       D05670                      Drug
NAME        Quazolast (USAN/INN)
FORMULA     C12H7ClN2O3
EXACT_MASS  262.0145
MOL_WEIGHT  262.6486
EFFICACY    Antiasthmatic, Mediator release inhibitor
COMMENT     leukotriene biosynthesis inhibitor
DBLINKS     CAS: 86048-40-0
            PubChem: 47207331
            ChEBI: 177663
            LigandBox: D05670
            NIKKAJI: J22.807I
ATOM        18
            1   C8x C    16.2400  -18.9700
            2   C8x C    16.2400  -20.3700
            3   C8x C    17.4524  -21.0700
            4   C8y C    18.6649  -20.3700
            5   C8y C    18.6649  -18.9700
            6   N5x N    17.4524  -18.2700
            7   C8y C    19.8773  -21.0700
            8   C8x C    21.0897  -20.3700
            9   C8y C    21.0897  -18.9700
            10  C8y C    19.8773  -18.2700
            11  N5x N    22.1302  -18.0332
            12  C8y C    21.5607  -16.7542
            13  O2x O    20.1684  -16.9006
            14  C7a C    22.2712  -15.5241
            15  O7a O    23.6599  -15.5244
            16  O6a O    21.5755  -14.3188
            17  C1a C    24.3664  -16.7487
            18  X   Cl   19.8773  -22.4700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   10  13 1
            16   12  14 1
            17   14  15 1
            18   14  16 2
            19   15  17 1
            20    7  18 1
///
ENTRY       D05671                      Drug
NAME        Quiflapon sodium (USAN)
FORMULA     C34H34ClN2O3S. Na
EXACT_MASS  608.1876
MOL_WEIGHT  609.1531
EFFICACY    Antiasthmatic, Anti-inflammatory, Leukotriene synthesis inhibitor
COMMENT     Suppressant (inflammatory bowel disease)
TARGET      ALOX5AP [HSA:241] [KO:K20735]
DBLINKS     CAS: 147030-01-1
            PubChem: 47207332
            LigandBox: D05671
            NIKKAJI: J594.607G
ATOM        42
            1   C8x C    22.4187  -15.8519
            2   C8x C    22.4187  -14.4500
            3   C8x C    23.6103  -13.7491
            4   C8y C    24.8720  -14.4500
            5   C8y C    24.8720  -15.8519
            6   C8x C    23.6103  -16.5528
            7   C8x C    26.0635  -13.7491
            8   C8x C    27.2551  -14.4500
            9   C8y C    27.2551  -15.8519
            10  N5x N    26.0635  -16.5528
            11  C1b C    28.4467  -16.5528
            12  O2a O    29.6665  -15.8618
            13  C8y C    30.8495  -16.5578
            14  C8x C    30.8379  -17.9547
            15  C8x C    32.0462  -18.6657
            16  C8y C    33.2660  -17.9747
            17  C8y C    33.2775  -16.5779
            18  C8x C    32.0693  -15.8669
            19  N4y N    34.5910  -18.4173
            20  C8y C    35.4214  -17.2940
            21  C8y C    34.6096  -16.1572
            22  S2a S    35.0619  -14.8035
            23  C1b C    36.8579  -17.3051
            24  C1d C    34.1196  -13.7392
            25  C1a C    33.1985  -12.6778
            26  C1a C    33.0632  -14.6652
            27  C1a C    35.1715  -12.8171
            28  C1d C    37.5601  -16.1104
            29  C6a C    38.2611  -14.8964
            30  O6a O    39.6615  -14.8964 #-
            31  O6a O    37.5485  -13.6627
            32  C1a C    38.7800  -16.8210
            33  C1a C    36.3574  -15.4100
            34  C1b C    35.0094  -19.7425
            35  C8y C    36.4094  -19.7425
            36  C8x C    37.1059  -20.9490
            37  C8x C    38.5059  -20.9490
            38  C8y C    39.2060  -19.7366
            39  C8x C    38.5095  -18.5301
            40  C8x C    37.1095  -18.5301
            41  X   Cl   40.6000  -19.7367
            42  Z   Na   41.6945  -14.8706 #+
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 2
            24   17  21 1
            25   21  22 1
            26   20  23 1
            27   22  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1
            31   23  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   28  32 1
            36   28  33 1
            37   19  34 1
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   38  41 1
///
ENTRY       D05672                      Drug
NAME        Quinaldine blue (USAN/INN)
FORMULA     C25H25N2. Cl
EXACT_MASS  388.1706
MOL_WEIGHT  388.9324
EFFICACY    Diagnostic aid (obstetrics)
DBLINKS     CAS: 2768-90-3
            PubChem: 47207333
            LigandBox: D05672
            NIKKAJI: J244.641C
ATOM        28
            1   C8x C    19.6306  -17.6855
            2   C8x C    19.6306  -19.0886
            3   C8x C    20.8457  -19.7902
            4   C8y C    22.0609  -19.0886
            5   C8y C    22.0609  -17.6855
            6   C8x C    20.8457  -16.9839
            7   C8x C    23.2760  -19.7902
            8   C8x C    24.4911  -19.0886
            9   C8y C    24.4911  -17.6855
            10  N4y N    23.2760  -16.9839
            11  C1b C    23.2760  -15.5808
            12  C1a C    24.4933  -14.8780
            13  C2b C    25.6914  -16.9924
            14  C2b C    26.8824  -17.6800
            15  C2b C    28.0759  -16.9908
            16  C8y C    29.2681  -17.6792
            17  C8x C    29.2683  -19.0884
            18  C8x C    30.4834  -19.7899
            19  C8y C    31.6986  -19.0882
            20  C8y C    31.6985  -17.6790
            21  N5y N    30.4832  -16.9775 #+
            22  C8x C    32.9138  -19.7897
            23  C8x C    34.1289  -19.0880
            24  C8x C    34.1288  -17.6788
            25  C8x C    32.9136  -16.9773
            26  C1b C    30.4824  -15.6104
            27  C1a C    29.2453  -14.8968
            28  X   Cl   32.1193  -15.3139 #-
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14    9  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 2
            24   19  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   20  25 2
            29   21  26 1
            30   26  27 1
///
ENTRY       D05673                      Drug
NAME        Quinazosin hydrochloride (USAN)
FORMULA     C17H23N5O2. 2HCl
EXACT_MASS  401.1385
MOL_WEIGHT  402.3187
EFFICACY    Antihypertensive
COMMENT     Prazosin derivative
DBLINKS     CAS: 7262-00-2
            PubChem: 47207334
            LigandBox: D05673
            NIKKAJI: J244.743F
ATOM        26
            1   C8y C    26.4329  -20.1498
            2   C8y C    26.4329  -18.7429
            3   C8x C    27.6589  -20.8562
            4   C8y C    25.2244  -20.8562
            5   N5x N    25.2244  -18.0597
            6   C8x C    27.6589  -18.0597
            7   C8y C    28.8615  -20.1498
            8   N5x N    24.0158  -20.1498
            9   N1a N    25.2244  -22.2574
            10  C8y C    24.0158  -18.7429
            11  C8y C    28.8615  -18.7429
            12  O2a O    30.0934  -20.8562
            13  N1y N    22.8073  -18.0597
            14  O2a O    30.0934  -18.0597
            15  C1a C    31.2962  -20.1439
            16  C1x C    22.8073  -16.6644
            17  C1x C    21.5871  -18.7429
            18  C1a C    31.2962  -18.7544
            19  C1x C    21.5871  -15.9579
            20  C1x C    20.3785  -18.0597
            21  N1y N    20.3785  -16.6644
            22  C1b C    19.1526  -15.9579
            23  C2b C    17.9381  -16.6644
            24  C2a C    16.7079  -15.9594
            25  X   Cl   36.3909  -19.6358
            26  X   Cl   36.3909  -19.6358
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23    7  11 1
            24    8  10 1
            25   20  21 1
            26   23  24 2
BRACKET     1    34.9300  -20.5800   34.9300  -18.8300
            1    37.3100  -18.8300   37.3100  -20.5800
            1  2
  ORIGINAL  1   25
  REPEAT    1   26
///
ENTRY       D05674                      Drug
NAME        Quinbolone (USAN/INN)
FORMULA     C24H32O2
EXACT_MASS  352.2402
MOL_WEIGHT  352.5097
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AA06
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 2487-63-0
            PubChem: 47207335
            LigandBox: D05674
            NIKKAJI: J7.590F
ATOM        26
            1   C2x C    27.4371  -19.4355
            2   C5x C    27.4371  -20.8031
            3   C2x C    28.6213  -21.4868
            4   C2y C    29.8057  -20.8031
            5   C1z C    29.8057  -19.4355
            6   C2x C    28.6213  -18.7518
            7   C1x C    30.9898  -21.4868
            8   C1x C    32.1741  -20.8031
            9   C1y C    32.1741  -19.4355
            10  C1y C    30.9898  -18.7518
            11  C1y C    33.3585  -18.7518
            12  C1z C    33.3585  -17.3843
            13  C1x C    32.1741  -16.7006
            14  C1x C    30.9898  -17.3843
            15  O5x O    26.2529  -21.4868
            16  C1a C    29.8057  -18.0681
            17  C1a C    33.3585  -16.0169
            18  C1x C    35.7378  -18.7518
            19  C1x C    35.7378  -17.3843
            20  C1y C    34.5481  -16.6975
            21  O2a O    34.5483  -15.3357
            22  C2y C    35.7528  -14.6404
            23  C1x C    35.7528  -13.2666
            24  C2x C    37.0593  -15.0649
            25  C1x C    37.8668  -13.9535
            26  C1x C    37.0593  -12.8422
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   24  25 1
            29   25  26 1
            30   23  26 1
///
ENTRY       D05675                      Drug
NAME        Quindecamine acetate (USAN)
FORMULA     C30H38N4. (C2H4O2)2. 2H2O
EXACT_MASS  610.373
MOL_WEIGHT  610.784
EFFICACY    Antibacterial
DBLINKS     CAS: 5714-05-6
            PubChem: 47207336
            LigandBox: D05675
            NIKKAJI: J244.727D
ATOM        44
            1   C8x C    17.6193  -19.2529
            2   C8x C    17.6193  -17.8449
            3   C8x C    18.8161  -17.1408
            4   C8y C    20.0834  -17.8449
            5   C8y C    20.0834  -19.2529
            6   C8x C    18.8161  -19.9570
            7   C8y C    21.2803  -17.1408
            8   C8x C    22.4771  -17.8449
            9   C8y C    22.4771  -19.2529
            10  N5x N    21.2803  -19.9570
            11  N1b N    21.2803  -15.7327
            12  C1a C    23.6740  -19.9570
            13  C1b C    22.4996  -15.0287
            14  C1b C    23.7020  -15.7231
            15  C1b C    24.8963  -15.0336
            16  C1b C    26.0944  -15.7256
            17  C1b C    27.2907  -15.0349
            18  C1b C    28.4877  -15.7262
            19  C1b C    29.6847  -15.0352
            20  C1b C    30.8813  -15.7264
            21  C1b C    32.0784  -15.0353
            22  C1b C    33.2750  -15.7265
            23  N1b N    34.4721  -15.0353
            24  C8y C    35.6688  -15.7265
            25  C8x C    35.6687  -17.1406
            26  C8y C    36.8881  -17.8447
            27  N5x N    38.1076  -17.1407
            28  C8y C    38.1077  -15.7266
            29  C8y C    36.8883  -15.0225
            30  C8x C    39.3271  -15.0227
            31  C8x C    39.3271  -13.6146
            32  C8x C    38.1078  -12.9105
            33  C8x C    36.8884  -13.6144
            34  C1a C    36.8881  -19.2527
            35  C6a C    42.0700  -18.6900
            36  C1a C    43.2839  -19.3927
            37  O6a O    40.8619  -19.3927
            38  O6a O    42.0700  -17.2903
            39  O0  O    42.9100  -14.8400
            40  C6a C    42.0700  -18.6900
            41  C1a C    43.2839  -19.3927
            42  O6a O    40.8619  -19.3927
            43  O6a O    42.0700  -17.2903
            44  O0  O    42.9100  -14.8400
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    9  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   28  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   29  33 1
            37   26  34 1
            38   35  36 1
            39   35  37 1
            40   35  38 2
            41   40  41 1
            42   40  42 1
            43   40  43 2
BRACKET     1    39.4800  -20.3000   39.4800  -16.4500
            1    44.8700  -16.4500   44.8700  -20.3000
            1  2
  ORIGINAL  1   35  36  37  38
  REPEAT    1   40  41  42  43
            2    40.9500  -15.7500   40.9500  -14.0000
            2    43.4000  -14.0000   43.4000  -15.7500
            2  2
  ORIGINAL  2   39
  REPEAT    2   44
///
ENTRY       D05676                      Drug
NAME        Quindonium bromide (USAN/INN)
FORMULA     C16H20NO. Br
EXACT_MASS  321.0728
MOL_WEIGHT  322.2401
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 130-81-4
            PubChem: 47207337
            LigandBox: D05676
            NIKKAJI: J244.792D
ATOM        19
            1   C8x C    10.6400  -18.7600
            2   C8y C    10.6400  -20.1600
            3   C8x C    11.8524  -20.8600
            4   C8y C    13.0649  -20.1600
            5   C8y C    13.0649  -18.7600
            6   C8x C    11.8524  -18.0600
            7   C1x C    14.2773  -20.8600
            8   C1x C    15.4897  -20.1600
            9   N2y N    15.4897  -18.7600 #+
            10  C2y C    14.2773  -18.0600
            11  C1y C    16.7022  -18.0600
            12  C1y C    16.7022  -16.6600
            13  C1x C    15.4897  -15.9600
            14  C1x C    14.2773  -16.6600
            15  C1x C    18.0337  -18.4926
            16  C1x C    18.8566  -17.3600
            17  C1x C    18.0337  -16.2274
            18  O1a O     9.4276  -20.8600
            19  X   Br   17.1500  -19.8800 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
///
ENTRY       D05677                      Drug
NAME        Quinelorane hydrochloride (USAN)
FORMULA     C14H22N4. 2HCl
EXACT_MASS  318.1378
MOL_WEIGHT  319.2732
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
EFFICACY    Antihypertensive, Antiparkinsonian
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 97548-97-5
            PubChem: 47207338
            LigandBox: D05677
            NIKKAJI: J549.464H
ATOM        20
            1   N5x N    18.2700  -21.2800
            2   C8y C    18.2700  -19.8800
            3   N5x N    17.0800  -19.1800
            4   C8y C    15.8200  -19.8800
            5   C8y C    15.8200  -21.2800
            6   C8x C    17.0800  -21.9800
            7   C1x C    14.6300  -19.1800
            8   C1y C    13.4400  -19.8800
            9   C1y C    13.4400  -21.2800
            10  C1x C    14.6300  -21.9800
            11  C1x C    12.1800  -19.1800
            12  C1x C    10.9900  -19.8800
            13  C1x C    10.9900  -21.2800
            14  N1y N    12.1800  -21.9800
            15  N1a N    19.4853  -19.1849
            16  C1b C    12.1628  -23.3799
            17  C1b C    13.3792  -24.1024
            18  C1a C    13.3620  -25.4800
            19  X   Cl   20.6500  -23.5900
            20  X   Cl   20.6500  -23.5900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    2  15 1
            18   14  16 1
            19   16  17 1
            20   17  18 1
BRACKET     1    18.9700  -24.4300   18.9700  -22.7500
            1    21.5600  -22.7500   21.5600  -24.4300
            1  2
  ORIGINAL  1   21
  REPEAT    1   22
///
ENTRY       D05678                      Drug
NAME        Quinetolate (USAN/INN)
FORMULA     (C12H19NO3)2. C14H19N3O
EXACT_MASS  695.4258
MOL_WEIGHT  695.8885
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 5714-76-1
            PubChem: 47207339
            LigandBox: D05678
            NIKKAJI: J349.760G
ATOM        50
            1   C8y C    20.0352  -16.4934
            2   C8y C    20.0352  -17.9029
            3   C8y C    21.2557  -18.6076
            4   C8x C    22.4765  -17.9029
            5   C8x C    22.4765  -16.4934
            6   N5x N    21.2557  -15.7888
            7   N1b N    21.2557  -20.0168
            8   C1b C    22.4595  -20.7120
            9   C1b C    23.6546  -20.0219
            10  N1c N    24.8540  -20.7146
            11  C1a C    26.0513  -20.0232
            12  C1a C    24.8538  -22.1343
            13  C8x C    18.8219  -15.7930
            14  C8x C    17.6088  -16.4934
            15  C8y C    17.6088  -17.9029
            16  C8x C    18.8219  -18.6034
            17  O2a O    16.3616  -18.6226
            18  C1a C    15.1733  -17.9361
            19  C1y C    30.2140  -17.9667
            20  C1y C    31.4535  -18.6677
            21  C1x C    28.9937  -18.6677
            22  C6a C    30.2140  -16.7642
            23  C1x C    31.4535  -20.0954
            24  C5a C    32.6734  -17.9601
            25  C2x C    28.9937  -20.0954
            26  O6a O    28.9870  -16.0633
            27  C2x C    30.2140  -20.8159
            28  N1c N    33.9003  -18.6611
            29  C1b C    35.1206  -17.9537
            30  O5a O    32.6696  -16.5309
            31  C1b C    33.9046  -20.0329
            32  C1a C    36.3040  -18.6341
            33  C1a C    35.1175  -20.7281
            34  O6a O    31.4592  -16.0419
            35  C1y C    30.2140  -17.9667
            36  C1y C    31.4535  -18.6677
            37  C1x C    31.4535  -20.0954
            38  C2x C    30.2140  -20.8159
            39  C2x C    28.9937  -20.0954
            40  C1x C    28.9937  -18.6677
            41  C5a C    32.6734  -17.9601
            42  N1c N    33.9003  -18.6611
            43  C1b C    35.1206  -17.9537
            44  C1a C    36.3040  -18.6341
            45  C1b C    33.9046  -20.0329
            46  C1a C    35.1175  -20.7281
            47  O5a O    32.6696  -16.5309
            48  C6a C    30.2140  -16.7642
            49  O6a O    28.9870  -16.0633
            50  O6a O    31.4592  -16.0419
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13    1  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    2  16 1
            18   15  17 1
            19   17  18 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
            23   20  23 1
            24   20  24 1
            25   21  25 1
            26   22  26 2
            27   23  27 1
            28   24  28 1
            29   28  29 1
            30   25  27 2
            31   24  30 2
            32   28  31 1
            33   29  32 1
            34   31  33 1
            35   22  34 1
            36   35  36 1
            37   35  40 1
            38   35  48 1
            39   36  37 1
            40   36  41 1
            41   40  39 1
            42   48  49 2
            43   37  38 1
            44   41  42 1
            45   42  43 1
            46   39  38 2
            47   41  47 2
            48   42  45 1
            49   43  44 1
            50   45  46 1
            51   48  50 1
BRACKET     1    28.1400  -22.1200   28.1400  -14.1400
            1    38.1500  -14.1400   38.1500  -22.1200
            1  2
  ORIGINAL  1   19  20  23  27  25  21  24  28  29  32  31  33  30  22  26  34
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
///
ENTRY       D05679                      Drug
NAME        Quingestanol acetate (USAN)
FORMULA     C27H36O3
EXACT_MASS  408.2664
MOL_WEIGHT  408.5729
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03AC04
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 3000-39-3
            PubChem: 47207340
            LigandBox: D05679
            NIKKAJI: J7.660K
ATOM        30
            1   C1x C    24.3378  -23.1015
            2   C2y C    24.3378  -24.4595
            3   C2x C    25.5139  -25.1385
            4   C2y C    26.6901  -24.4595
            5   C1y C    26.6901  -23.1015
            6   C1x C    25.5139  -22.4224
            7   C2x C    27.8661  -25.1385
            8   C1x C    29.0423  -24.4595
            9   C1y C    29.0423  -23.1015
            10  C1y C    27.8661  -22.4224
            11  C1y C    30.2185  -22.4224
            12  C1z C    30.2185  -21.0643
            13  C1x C    29.0423  -20.3853
            14  C1x C    27.8661  -21.0643
            15  O2a O    23.1617  -25.1385
            16  C1a C    30.2185  -19.7063
            17  C1y C    21.9795  -24.4562
            18  C1x C    21.9795  -23.0812
            19  C1x C    20.6718  -22.6564
            20  C1x C    19.8636  -23.7687
            21  C1x C    20.6718  -24.8811
            22  C1x C    32.6000  -22.4224
            23  C1x C    32.6000  -21.0643
            24  C1z C    31.5101  -20.6447
            25  C3b C    32.8219  -20.2931
            26  C3a C    34.1337  -19.9417
            27  O7a O    31.5101  -18.6075
            28  C7a C    32.6643  -17.9412
            29  C1a C    33.8428  -18.6220
            30  O6a O    32.6645  -16.5714
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Up
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   11  22 1
            26   22  23 1
            27   24  25 1 #Down
            28   25  26 3
            29   24  27 1 #Up
            30   23  24 1
            31   12  24 1
            32   27  28 1
            33   28  29 1
            34   28  30 2
///
ENTRY       D05680                      Drug
NAME        Quingestrone (USAN/INN)
FORMULA     C26H38O2
EXACT_MASS  382.2872
MOL_WEIGHT  382.5787
EFFICACY    Contraceptive
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 67-95-8
            PubChem: 47207341
            LigandBox: D05680
            NIKKAJI: J4.854B
ATOM        28
            1   C1x C    25.1207  -22.2587
            2   C2y C    25.1207  -23.6186
            3   C2x C    26.2985  -24.2985
            4   C2y C    27.4763  -23.6186
            5   C1z C    27.4763  -22.2587
            6   C1x C    26.2985  -21.5786
            7   C2x C    28.6539  -24.2985
            8   C1x C    29.8317  -23.6186
            9   C1y C    29.8317  -22.2587
            10  C1y C    28.6539  -21.5786
            11  C1y C    31.0095  -21.5786
            12  C1z C    31.0095  -20.2187
            13  C1x C    29.8317  -19.5388
            14  C1x C    28.6539  -20.2187
            15  O2a O    23.9432  -24.2985
            16  C1a C    31.0095  -18.8588
            17  C1y C    22.7593  -23.6152
            18  C1x C    22.7593  -22.2383
            19  C1x C    21.4499  -21.8130
            20  C1x C    20.6405  -22.9267
            21  C1x C    21.4499  -24.0407
            22  C1x C    33.4377  -21.5786
            23  C1x C    33.4377  -20.2187
            24  C1y C    32.2236  -19.5178
            25  C1a C    27.4763  -20.8504
            26  C5a C    32.2230  -18.1434
            27  O5a O    30.9872  -17.4304
            28  C1a C    33.4258  -17.4482
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Up
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   11  22 1
            26   22  23 1
            27   23  24 1
            28   12  24 1
            29    5  25 1 #Up
            30   24  26 1 #Up
            31   26  27 2
            32   26  28 1
///
ENTRY       D05681                      Drug
NAME        Quinine ascorbate (USAN);
            Quinine biascorbate
FORMULA     C20H24N2O2. (C6H8O6)2
EXACT_MASS  676.248
MOL_WEIGHT  676.665
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: P01BC01
            Chemical structure group: DG01019
            Product (DG01019): D02262<US>
EFFICACY    Smoking cessation adjunct
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 146-40-7
            PubChem: 47207342
            LigandBox: D05681
ATOM        48
            1   C8y C    15.8336  -25.6617
            2   C8y C    17.0509  -24.9653
            3   C8y C    15.8276  -27.0607
            4   C8x C    14.6279  -24.9593
            5   C1c C    17.0568  -23.5663
            6   C8x C    18.2624  -25.6676
            7   C8x C    14.6279  -27.7629
            8   N5x N    17.0392  -27.7629
            9   C8y C    13.4104  -25.6617
            10  C1y C    18.2741  -22.8699
            11  O1a O    15.8453  -22.8582
            12  C8x C    18.2566  -27.0722
            13  C8x C    13.4104  -27.0607
            14  O2a O    12.1988  -24.9593
            15  N1y N    19.7082  -21.9978
            16  C1x C    17.5426  -21.8338
            17  C1a C    12.1988  -23.5605
            18  C1x C    19.7082  -20.7628
            19  C1x C    21.2065  -22.7996
            20  C1y C    18.9530  -20.9968
            21  C1y C    18.9590  -20.0078
            22  C1x C    20.5100  -21.6934
            23  C2b C    18.4321  -18.7084
            24  C2a C    19.2925  -17.6021
            25  C1y C    28.1031  -24.7276
            26  C2y C    28.5512  -26.0488
            27  O7x O    29.2380  -23.9126
            28  C2y C    29.9540  -26.0488
            29  C7x C    30.3731  -24.7450
            30  O1a O    30.7863  -27.1781
            31  O6a O    31.3568  -23.7497
            32  C1c C    26.8954  -24.0304
            33  C1b C    25.6876  -24.7276
            34  O1a O    27.7353  -27.1874
            35  O1a O    26.8951  -22.6191
            36  O1a O    24.4540  -24.0155
            37  C1y C    28.1031  -24.7276
            38  C2y C    28.5512  -26.0488
            39  C2y C    29.9540  -26.0488
            40  O1a O    30.7863  -27.1781
            41  C7x C    30.3731  -24.7450
            42  O7x O    29.2380  -23.9126
            43  O6a O    31.3568  -23.7497
            44  O1a O    27.7353  -27.1874
            45  C1c C    26.8954  -24.0304
            46  C1b C    25.6876  -24.7276
            47  O1a O    24.4540  -24.0155
            48  O1a O    26.8951  -22.6191
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
            28   25  26 1
            29   25  27 1
            30   26  28 2
            31   27  29 1
            32   28  30 1
            33   29  31 2
            34   28  29 1
            35   25  32 1 #Up
            36   32  33 1
            37   26  34 1
            38   32  35 1
            39   33  36 1
            40   37  38 1
            41   37  42 1
            42   38  39 2
            43   42  41 1
            44   39  40 1
            45   41  43 2
            46   39  41 1
            47   37  45 1 #Up
            48   45  46 1
            49   38  44 1
            50   45  48 1
            51   46  47 1
BRACKET     1    23.1000  -28.2100   23.1000  -21.4900
            1    32.5500  -21.4900   32.5500  -28.2100
            1  2
  ORIGINAL  1   26  27  29  31  30  28  32  35  33  34  37  36
  REPEAT    1   38  39  40  41  42  43  44  45  46  47  48  49
///
ENTRY       D05682                      Drug
NAME        Quinpirole hydrochloride (USAN)
FORMULA     C13H21N3. HCl
EXACT_MASS  255.1502
MOL_WEIGHT  255.7869
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
EFFICACY    Antihypertensive
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 85798-08-9
            PubChem: 47207343
            LigandBox: D05682
            NIKKAJI: J276.268D
ATOM        17
            1   C1x C    22.6772  -18.6148
            2   C1x C    22.6772  -20.0144
            3   N1y N    23.8892  -20.7141
            4   C1y C    25.1013  -20.0144
            5   C1y C    25.1013  -18.6148
            6   C1x C    23.8892  -17.9151
            7   C1x C    26.3133  -20.7141
            8   C8y C    27.5253  -20.0144
            9   C8y C    27.5253  -18.6148
            10  C1x C    26.3133  -17.9151
            11  C8x C    28.8564  -20.4468
            12  N5x N    29.6790  -19.3146
            13  N4x N    28.8564  -18.1824
            14  C1b C    23.8892  -22.1135
            15  C1b C    22.6604  -22.8231
            16  C1a C    22.6604  -24.2231
            17  X   Cl   28.8971  -22.6645
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    3  14 1
            17   14  15 1
            18   15  16 1
///
ENTRY       D05683                      Drug
NAME        Quinterenol sulfate (USAN)
FORMULA     (C14H18N2O2)2. H2SO4
EXACT_MASS  590.241
MOL_WEIGHT  590.6883
EFFICACY    Bronchodilator
DBLINKS     CAS: 13758-23-1
            PubChem: 47207344
            LigandBox: D05683
ATOM        41
            1   C8y C    22.2600  -12.6000
            2   C8y C    22.2600  -14.0000
            3   N5x N    23.4724  -14.7000
            4   C8x C    24.6849  -14.0000
            5   C8x C    24.6849  -12.6000
            6   C8x C    23.4724  -11.9000
            7   C8y C    21.0476  -11.9000
            8   C8x C    19.8351  -12.6000
            9   C8x C    19.8351  -14.0000
            10  C8y C    21.0476  -14.7000
            11  O1a O    21.0476  -16.0998
            12  C1c C    21.0476  -10.5002
            13  C1b C    22.2824   -9.8000
            14  N1b N    23.4949  -10.5000
            15  C1c C    24.7073   -9.8000
            16  C1a C    25.9197  -10.5000
            17  O1a O    19.8547   -9.8051
            18  C1a C    24.7073   -8.4000
            19  S4a S    30.7720  -12.4300
            20  O1d O    30.7720  -11.0300
            21  O1d O    30.7720  -13.8300
            22  O1d O    29.3719  -12.4300
            23  O1d O    32.1719  -12.4300
            24  C8y C    22.2600  -12.6000
            25  C8y C    22.2600  -14.0000
            26  N5x N    23.4724  -14.7000
            27  C8x C    24.6849  -14.0000
            28  C8x C    24.6849  -12.6000
            29  C8x C    23.4724  -11.9000
            30  C8y C    21.0476  -14.7000
            31  C8x C    19.8351  -14.0000
            32  C8x C    19.8351  -12.6000
            33  C8y C    21.0476  -11.9000
            34  C1c C    21.0476  -10.5002
            35  C1b C    22.2824   -9.8000
            36  N1b N    23.4949  -10.5000
            37  C1c C    24.7073   -9.8000
            38  C1a C    25.9197  -10.5000
            39  C1a C    24.7073   -8.4000
            40  O1a O    19.8547   -9.8051
            41  O1a O    21.0476  -16.0998
BOND        42
            1    19  20 2
            2    19  21 2
            3    19  22 1
            4    19  23 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    1   7 1
            12    7   8 2
            13    8   9 1
            14    9  10 2
            15   10   2 1
            16   10  11 1
            17    7  12 1
            18   12  13 1
            19   13  14 1
            20   14  15 1
            21   15  16 1
            22   12  17 1
            23   15  18 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   24  33 1
            31   33  32 2
            32   32  31 1
            33   31  30 2
            34   30  25 1
            35   30  41 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   34  40 1
            42   37  39 1
BRACKET     1    18.5500  -16.8700   18.5500   -7.9800
            1    27.5100   -7.9800   27.5100  -16.8700
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  12  13  14  15  16  18
            1   17  11
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41
///
ENTRY       D05684                      Drug
NAME        Quinuclium bromide (USAN)
FORMULA     (C14H18NO. Br)2. H2O
EXACT_MASS  608.1249
MOL_WEIGHT  610.4209
EFFICACY    Antihypertensive
DBLINKS     CAS: 64755-06-2
            PubChem: 47207345
            LigandBox: D05684
            NIKKAJI: J388.522D
ATOM        35
            1   X   Br   33.7631  -16.7070 #-
            2   O0  O    37.5179  -19.7864
            3   O5x O    29.7668  -19.5125
            4   C5x C    30.9862  -18.8124
            5   C1z C    32.4215  -17.9373
            6   C1x C    30.2570  -17.7681
            7   C1x C    32.4215  -16.7004
            8   C1x C    33.9209  -18.7424
            9   N2y N    31.6689  -16.9338 #+
            10  C1x C    31.6747  -15.9478
            11  C1x C    33.2267  -17.6338
            12  C8y C    32.4215  -19.3373
            13  C8x C    31.2080  -20.0378
            14  C8x C    31.2081  -21.4378
            15  C8x C    32.4205  -22.1378
            16  C8x C    33.6339  -21.4373
            17  C8x C    33.6339  -20.0373
            18  C1a C    30.4564  -16.2338
            19  X   Br   33.7631  -16.7070 #-
            20  O5x O    29.7668  -19.5125
            21  C5x C    30.9862  -18.8124
            22  C1z C    32.4215  -17.9373
            23  C1x C    32.4215  -16.7004
            24  C1x C    31.6747  -15.9478
            25  N2y N    31.6689  -16.9338 #+
            26  C1x C    30.2570  -17.7681
            27  C1x C    33.2267  -17.6338
            28  C1x C    33.9209  -18.7424
            29  C1a C    30.4564  -16.2338
            30  C8y C    32.4215  -19.3373
            31  C8x C    31.2080  -20.0378
            32  C8x C    31.2081  -21.4378
            33  C8x C    32.4205  -22.1378
            34  C8x C    33.6339  -21.4373
            35  C8x C    33.6339  -20.0373
BOND        36
            1     3   4 2
            2     4   5 1
            3     4   6 1
            4     5   7 1
            5     5   8 1
            6     6   9 1
            7     7  10 1
            8     8  11 1
            9     9  10 1
            10    9  11 1
            11    5  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18    9  18 1
            19   20  21 2
            20   21  22 1
            21   21  26 1
            22   22  23 1
            23   22  28 1
            24   26  25 1
            25   23  24 1
            26   28  27 1
            27   25  24 1
            28   25  27 1
            29   22  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   30  35 1
            36   25  29 1
BRACKET     1    28.1400  -22.4000   28.1400  -15.8200
            1    35.0700  -15.8200   35.0700  -22.4000
            1  2
  ORIGINAL  1    1   3   4   5   7  10   9   6  11   8  18  12  13  14  15  16
            1   17
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34
            1   35
///
ENTRY       D05685                      Drug
NAME        Quipazine maleate (USAN)
FORMULA     C13H15N3. C4H4O4
EXACT_MASS  329.1376
MOL_WEIGHT  329.3505
EFFICACY    Antidepressant, Oxytocic, Serotonin 5-HT3 receptor agonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
DBLINKS     CAS: 5786-68-5
            PubChem: 47207346
            LigandBox: D05685
            NIKKAJI: J220.026K
ATOM        24
            1   C8x C    13.7200  -20.6500
            2   C8x C    13.7200  -19.2500
            3   C8x C    14.9100  -18.5500
            4   C8y C    16.1700  -19.2500
            5   C8y C    16.1700  -20.6500
            6   C8x C    14.9100  -21.3500
            7   C8x C    17.3600  -18.5500
            8   C8x C    18.5500  -19.2500
            9   C8y C    18.5500  -20.6500
            10  N5x N    17.3600  -21.3500
            11  N1y N    19.7400  -21.3500
            12  C1x C    19.7286  -22.7500
            13  C1x C    20.9353  -23.4598
            14  N1x N    22.2234  -22.7697
            15  C1x C    22.1648  -21.3697
            16  C1x C    20.9581  -20.6599
            17  C6a C    29.3485  -21.3362
            18  C2b C    28.6734  -20.1715
            19  O6a O    28.7489  -22.5764
            20  O6a O    30.6991  -21.3299
            21  C2b C    27.0565  -20.1777
            22  C6a C    26.3875  -21.3485
            23  O6a O    25.0369  -21.3485
            24  O6a O    27.0690  -22.5825
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   17  18 1
            20   17  19 1
            21   17  20 2
            22   18  21 2
            23   21  22 1
            24   22  23 1
            25   22  24 2
///
ENTRY       D05686                      Drug
NAME        Rabies immune globulin (USP);
            BayRob (TN)
REMARK      ATC code: J06BB05
EFFICACY    Immunizing agent (passive), Prophylactic (rabies)
DBLINKS     PubChem: 47207347
///
ENTRY       D05687                      Drug
NAME        Racephenicol (USAN/INN);
            Dexawin (TN)
FORMULA     C12H15Cl2NO5S
EXACT_MASS  355.0048
MOL_WEIGHT  356.2222
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 847-25-6
            PubChem: 47207348
            LigandBox: D05687
            NIKKAJI: J244.817C
ATOM        21
            1   C8x C    14.9036  -15.6970
            2   C8y C    14.9036  -17.0986
            3   C8x C    16.1203  -17.7993
            4   C8x C    17.3299  -17.0986
            5   C8y C    17.3299  -15.6970
            6   C8x C    16.1203  -14.9962
            7   S4a S    13.6902  -17.8000
            8   C1c C    18.5350  -14.9962
            9   C1c C    19.7455  -15.6970
            10  N1b N    20.9559  -14.9962
            11  C5a C    22.1664  -15.6970
            12  C1c C    23.3769  -14.9962
            13  X   Cl   24.5873  -15.6970
            14  O1a O    18.5336  -13.5945
            15  O5a O    22.1664  -17.0986
            16  X   Cl   23.3769  -13.5945
            17  C1a C    12.6880  -16.8012
            18  C1b C    19.7455  -17.0986
            19  O1a O    18.5318  -17.7993
            20  O3c O    12.7210  -18.7900
            21  O3c O    14.6783  -18.7854
BOND        21
            1     4   5 1
            2    10  11 1
            3     5   6 2
            4    11  12 1
            5     6   1 1
            6    12  13 1
            7     8  14 1 #Down
            8     2   7 1
            9    11  15 2
            10    1   2 2
            11   12  16 1
            12    5   8 1
            13    2   3 1
            14    8   9 1
            15    7  17 1
            16    3   4 2
            17    9  18 1 #Up
            18    9  10 1
            19   18  19 1
            20    7  20 2
            21    7  21 2
///
ENTRY       D05688                      Drug
NAME        Racepinephrine (USP/INN)
FORMULA     C9H13NO3
EXACT_MASS  183.0895
MOL_WEIGHT  183.2044
CLASS       Cardiovascular agent
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Chemical structure group: DG01444
EFFICACY    Bronchodilator
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 329-65-7
            PubChem: 47207349
            LigandBox: D05688
            NIKKAJI: J237.495A
ATOM        13
            1   C8y C    15.8200  -16.7300
            2   C8y C    15.8200  -18.1300
            3   C8x C    17.0324  -18.8300
            4   C8x C    18.2449  -18.1300
            5   C8y C    18.2449  -16.7300
            6   C8x C    17.0324  -16.0300
            7   O1a O    14.6076  -18.8300
            8   O1a O    14.6076  -16.0300
            9   C1c C    19.4760  -16.0190
            10  C1b C    20.6812  -16.7147
            11  N1b N    21.8635  -16.0319
            12  O1a O    19.4757  -14.6301
            13  C1a C    23.0575  -16.7212
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13   11  13 1
///
ENTRY       D05689                      Drug
NAME        Racepinephrine hydrochloride (USP)
FORMULA     C9H13NO3. HCl
EXACT_MASS  219.0662
MOL_WEIGHT  219.6654
CLASS       Cardiovascular agent
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Chemical structure group: DG01444
EFFICACY    Bronchodilator
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     PubChem: 47207350
            LigandBox: D05689
ATOM        14
            1   C8y C    22.1670  -19.1597
            2   C8y C    22.1670  -20.5638
            3   C8x C    23.3830  -21.2659
            4   C8x C    24.5991  -20.5638
            5   C8y C    24.5991  -19.1597
            6   C8x C    23.3830  -18.4576
            7   O1a O    20.9510  -21.2659
            8   O1a O    20.9510  -18.4576
            9   C1c C    25.8338  -18.4466
            10  C1b C    27.0426  -19.1443
            11  N1b N    28.2284  -18.4595
            12  O1a O    25.8335  -17.0535
            13  C1a C    29.4260  -19.1508
            14  X   Cl   28.7700  -21.2800
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13   11  13 1
///
ENTRY       D05690                      Drug
NAME        Raclopride C11 (USAN)
FORMULA     C15H20Cl2N2O3
EXACT_MASS  345.0965
MOL_WEIGHT  347.2369
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
EFFICACY    Radioactive agent
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 97849-54-2
            PubChem: 47207351
            LigandBox: D05690
ATOM        22
            1   C1y C    21.7000  -16.5200
            2   N1y N    22.8900  -17.3600
            3   C1x C    23.9400  -16.4500
            4   C1x C    23.4500  -15.1900
            5   C1x C    22.1200  -15.1900
            6   C1b C    22.8900  -18.6900
            7   C1a C    24.0100  -19.3900
            8   C8x C    14.4900  -15.1200
            9   C8y C    14.4900  -16.5200
            10  C8y C    15.6800  -17.2200
            11  C8y C    16.8700  -16.5200
            12  C8y C    16.8700  -15.1200
            13  C8y C    15.6800  -14.4200
            14  X   Cl   15.6800  -12.9500
            15  X   Cl   13.2300  -17.2200
            16  C5a C    18.1300  -17.2200
            17  O1a O    15.6800  -18.6200
            18  O2a O    18.1300  -14.3500
            19  N1b N    19.3900  -16.5200
            20  O5a O    18.1300  -18.6200
            21  C1b C    20.5800  -17.2200
            22  C1a C    18.1300  -12.9500
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   13  14 1
            15    9  15 1
            16   11  16 1
            17   10  17 1
            18   12  18 1
            19   16  19 1
            20   16  20 2
            21   19  21 1
            22   18  22 1
            23    1  21 1 #Down
///
ENTRY       D05691                      Drug
NAME        Ractopamine hydrochloride (USP)
FORMULA     C18H23NO3. HCl
EXACT_MASS  337.1445
MOL_WEIGHT  337.8411
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
EFFICACY    Growth stimulant (veterinary)
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 90274-24-1
            PubChem: 47207352
            LigandBox: D05691
ATOM        23
            1   C8y C    14.3500  -15.6100
            2   C8x C    13.1600  -14.9800
            3   C8x C    14.3500  -17.0100
            4   C1c C    15.6100  -14.9100
            5   C8x C    11.9700  -15.6800
            6   C8x C    13.1600  -17.7800
            7   C1b C    16.8000  -15.6100
            8   C8y C    11.9700  -17.0800
            9   N1b N    17.9900  -14.9800
            10  O1a O    10.7100  -17.7800
            11  C1c C    19.2500  -15.6800
            12  C1b C    20.4400  -14.9800
            13  C1b C    21.6300  -15.6800
            14  C8y C    22.8900  -14.9800
            15  C8x C    24.0800  -15.6800
            16  C8x C    22.8900  -13.5800
            17  C8x C    25.2700  -14.9800
            18  C8x C    24.0800  -12.8800
            19  C8y C    25.2700  -13.5800
            20  O1a O    26.5300  -12.8800
            21  C1a C    19.2500  -17.0100
            22  O1a O    15.6100  -13.5100
            23  X   Cl   26.3200  -17.8500
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    6   8 1
            21   18  19 1
            22   11  21 1
            23    4  22 1
///
ENTRY       D05692                      Drug
NAME        Radafaxine hydrochloride (USAN)
FORMULA     C13H18ClNO2. HCl
EXACT_MASS  291.0793
MOL_WEIGHT  292.2015
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
EFFICACY    Antianxiety, Antidepressant, Noradrenaline and dopamine reuptake inhibitor
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 106083-71-0
            PubChem: 47207353
            LigandBox: D05692
ATOM        18
            1   X   Cl   17.1072  -20.4407
            2   C1z C    12.8800  -22.6100
            3   C1y C    12.8800  -24.0100
            4   N1x N    14.0924  -24.7100
            5   C1z C    15.3049  -24.0100
            6   C1x C    15.3049  -22.6100
            7   O2x O    14.0924  -21.9100
            8   O1a O    12.8800  -21.2100
            9   C1a C    11.6676  -24.7100
            10  C8y C    11.4800  -22.6100
            11  C8x C    10.7800  -21.3976
            12  C8y C     9.3800  -21.3976
            13  C8x C     8.6800  -22.6100
            14  C8x C     9.3800  -23.8224
            15  C8x C    10.7800  -23.8224
            16  X   Cl    8.6896  -20.2021
            17  C1a C    16.5360  -24.7210
            18  C1a C    16.5361  -23.2991
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1 #Up
            9     2  10 1 #Down
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   12  16 1
            17    5  17 1
            18    5  18 1
///
ENTRY       D05693                      Drug
NAME        Rafoxanide (USAN/INN)
FORMULA     C19H11Cl2I2NO3
EXACT_MASS  624.8205
MOL_WEIGHT  626.0105
EFFICACY    Anthelmintic
COMMENT     Salicylanilide derivative
DBLINKS     CAS: 22662-39-1
            PubChem: 47207354
            LigandBox: D05693
            NIKKAJI: J11.487A
ATOM        27
            1   C8y C    15.9600  -26.7400
            2   C8y C    15.9600  -28.1400
            3   C8x C    17.1724  -28.8400
            4   C8x C    18.3849  -28.1400
            5   C8y C    18.3849  -26.7400
            6   C8x C    17.1724  -26.0400
            7   N1b N    19.6160  -26.0290
            8   C5a C    20.8212  -26.7247
            9   C8y C    22.0035  -26.0419
            10  O5a O    20.8216  -28.1396
            11  C8x C    23.1975  -26.7312
            12  C8y C    24.4099  -26.0312
            13  C8x C    24.4099  -24.6312
            14  C8y C    23.2160  -23.9419
            15  C8y C    22.0035  -24.6419
            16  O1a O    20.7727  -23.9311
            17  X   I    23.2159  -22.5402
            18  X   I    25.6412  -26.7422
            19  O2a O    14.7476  -28.8400
            20  C8y C    13.5521  -28.1496
            21  C8x C    13.5520  -26.7403
            22  C8x C    12.3396  -26.0403
            23  C8y C    11.1272  -26.7403
            24  C8x C    11.1272  -28.1497
            25  C8x C    12.3396  -28.8496
            26  X   Cl    9.9167  -26.0415
            27  X   Cl   14.7476  -26.0400
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   15  16 1
            18   14  17 1
            19   12  18 1
            20    2  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29    1  27 1
///
ENTRY       D05694                      Drug
NAME        Ralitoline (USAN/INN)
FORMULA     C13H13ClN2O2S
EXACT_MASS  296.0386
MOL_WEIGHT  296.7725
EFFICACY    Anticonvulsant
DBLINKS     CAS: 93738-40-0
            PubChem: 47207355
            LigandBox: D05694
            NIKKAJI: J33.165A
ATOM        19
            1   C8x C    26.6635  -15.7460
            2   C8x C    26.6635  -17.1557
            3   C8y C    27.8844  -17.8605
            4   C8y C    29.1053  -17.1557
            5   C8y C    29.1053  -15.7460
            6   C8x C    27.8844  -15.0411
            7   X   Cl   30.3449  -15.0300
            8   N1b N    30.3449  -17.8716
            9   C1a C    27.8844  -19.2701
            10  C5a C    31.5585  -17.1711
            11  C2b C    32.7490  -17.8586
            12  O5a O    31.5589  -15.7464
            13  C2y C    33.9513  -17.1646
            14  N1y N    35.2634  -17.5986
            15  C5x C    36.0815  -16.4862
            16  C1x C    35.2763  -15.3644
            17  S2x S    33.9607  -15.7835
            18  C1a C    35.6879  -18.9315
            19  O5x O    37.4523  -16.4946
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     3   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
            19   14  18 1
            20   15  19 2
///
ENTRY       D05695                      Drug
NAME        Raluridine (USAN);
            935U-83
FORMULA     C9H10ClFN2O4
EXACT_MASS  264.0313
MOL_WEIGHT  264.6381
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 119644-22-3
            PubChem: 47207356
            LigandBox: D05695
            NIKKAJI: J322.524K
ATOM        17
            1   C1y C    24.4189  -19.1759
            2   C1y C    24.8434  -20.5102
            3   C1x C    26.2436  -20.5189
            4   C1y C    26.6844  -19.1899
            5   O2x O    25.5568  -18.3599
            6   C1b C    23.1030  -18.7394
            7   N4y N    28.0100  -18.7680
            8   O1a O    22.0453  -19.6799
            9   X   F    24.0159  -21.6344
            10  C8y C    29.2089  -19.4714
            11  N4x N    30.4275  -18.7817
            12  C8y C    30.4394  -17.3815
            13  C8y C    29.2419  -16.6764
            14  C8x C    28.0233  -17.3661
            15  O5x O    31.6769  -16.6812
            16  X   Cl   29.2537  -15.2604
            17  O5x O    29.1980  -20.8612
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     4   7 1 #Up
            8     6   8 1
            9     2   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16   12  15 2
            17   13  16 1
            18   10  17 2
///
ENTRY       D05696                      Drug
NAME        Ramoplanin (USAN/INN)
SOURCE      Actinoplanes sp. ATCC 33076
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Comprised of , ramoplanin A1, A'1, A2 ,A'2, A3, and A'3. Ramoplanin A2 [CPD:C12008] is the major component in this complex.
            Glycolipodepsipeptide
TARGET      peptidoglycan
INTERACTION  
DBLINKS     CAS: 76168-82-6
            PubChem: 47207357
///
ENTRY       D05697                      Drug
NAME        Ranibizumab (USAN/INN);
            Ranibizumab (genetical recombination) (JAN);
            Ranibizumab (genetical recombination) [Ranibizumab biosimilar 1] (JAN);
            Ranibizumab-nuna;
            Lucentis (TN);
            Byooviz (TN);
            Susvimo (TN)
FORMULA     C2158H3282N562O681S12
EXACT_MASS  48349.6111
MOL_WEIGHT  48379.2865
REMARK      Therapeutic category: 1319
            ATC code: S01LA04
            Product: D05697<JP/US>
EFFICACY    Angiogenesis inhibitor, Anti-VEGF antibody
  DISEASE   Age-related macular degeneration [DS:H00821]
            Macular edema following retinal vein occlusion [DS:H01651]
            Diabetic retinopathy [DS:H01457]
COMMENT     Monoclonal antibody
TARGET      VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 347396-82-1
            PubChem: 47207358
            NIKKAJI: J2.229.654J
///
ENTRY       D05698                      Drug
NAME        Ranimycin (USAN/INN)
FORMULA     C12H18O6
EXACT_MASS  258.1103
MOL_WEIGHT  258.2677
EFFICACY    Antibacterial
DBLINKS     CAS: 11056-09-0
            PubChem: 47207359
///
ENTRY       D05699                      Drug
NAME        Ranitidine bismuth citrate (USAN);
            Tritec (TN)
FORMULA     C13H22N4O3S. Bi. C6H5O7
EXACT_MASS  712.1252
MOL_WEIGHT  712.4839
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG02854  SLC22A2 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      ATC code: A02BA07
            Chemical structure group: DG00018
            Product (DG00018): D00673<JP/US>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: SLC22A2 [HSA:6582]
DBLINKS     CAS: 128345-62-0
            PubChem: 47207360
            LigandBox: D05699
ATOM        35
            1   C8y C    19.0764  -19.5690
            2   O2x O    20.1947  -20.4079
            3   C8x C    19.4958  -18.2410
            4   C1b C    17.8181  -20.2680
            5   C8y C    21.3131  -19.5690
            6   C8x C    20.8937  -18.2410
            7   N1c N    16.6297  -19.5690
            8   C1b C    22.5015  -20.2680
            9   C1a C    15.4415  -20.2680
            10  C1a C    16.6297  -18.1711
            11  S2a S    23.6898  -19.5690
            12  C1b C    24.9479  -20.2680
            13  C1b C    26.1363  -19.5690
            14  N1b N    27.3246  -20.2680
            15  C2c C    28.5828  -19.5690
            16  C2b C    29.7711  -20.2680
            17  N1b N    28.5828  -18.1711
            18  N2b N    30.9595  -19.5690 #+
            19  C1a C    27.3246  -17.4721
            20  O3a O    30.9595  -18.1711 #-
            21  O3a O    32.2177  -20.2680
            22  C1d C    29.4061  -24.8142
            23  C1b C    28.1950  -25.5105
            24  C1b C    30.6174  -25.5045
            25  C6a C    30.0966  -23.5970
            26  O1a O    28.6981  -23.5970
            27  C6a C    26.9895  -24.8200
            28  C6a C    30.6057  -26.9032
            29  O6a O    29.3885  -22.3801 #-
            30  O6a O    31.5010  -23.5970
            31  O6a O    25.7784  -25.5222 #-
            32  O6a O    27.0478  -23.4217
            33  O6a O    31.8170  -27.6053 #-
            34  O6a O    29.3885  -27.5994
            35  Z   Bi   22.4698  -25.4097 #3+
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 2
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   28  34 2
///
ENTRY       D05700                      Drug
NAME        Ranolazine (USAN/INN);
            Ranexa (TN)
FORMULA     C24H33N3O4
EXACT_MASS  427.2471
MOL_WEIGHT  427.5365
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: C01EB18
            Chemical structure group: DG00247
            Product (DG00247): D05700<US>
EFFICACY    Vasodilator
  DISEASE   Chronic angina [DS:H01632]
COMMENT     Treatment of chronic angina
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 95635-55-5
            PubChem: 47207361
            ChEBI: 87681
            LigandBox: D05700
            NIKKAJI: J507.863F
ATOM        31
            1   C8y C    22.9497  -20.5107
            2   C8y C    21.7380  -21.2097
            3   O2a O    24.1672  -21.2097
            4   C8x C    22.9497  -19.1126
            5   C8x C    20.5262  -20.5107
            6   O2a O    21.7438  -22.6078
            7   C1b C    25.3730  -20.5107
            8   C8x C    21.7380  -18.4078
            9   C8x C    20.5262  -19.1126
            10  C1a C    20.5262  -23.3185
            11  C1c C    26.5848  -21.2097
            12  C1b C    27.8021  -20.5107
            13  O1a O    26.5848  -22.6078
            14  N1y N    29.0140  -21.2038
            15  C1x C    28.9498  -22.6094
            16  C1x C    30.2351  -23.3044
            17  N1y N    31.4446  -22.5994
            18  C1x C    31.4388  -21.1937
            19  C1x C    30.2235  -20.4988
            20  C1b C    32.6534  -23.2907
            21  C5a C    33.8296  -22.6051
            22  N1b N    35.0321  -23.2930
            23  O5a O    33.8239  -21.2101
            24  C8y C    36.2104  -22.6064
            25  C8y C    37.4117  -23.2938
            26  C8x C    38.6214  -22.5890
            27  C8x C    38.6159  -21.1890
            28  C8x C    37.4146  -20.5017
            29  C8y C    36.2049  -21.2064
            30  C1a C    34.9801  -20.5056
            31  C1a C    37.3476  -24.7095
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14    8   9 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   29  30 1
            33   25  31 1
///
ENTRY       D05701                      Drug
NAME        Ranolazine hydrochloride (USAN)
FORMULA     C24H33N3O4. 2HCl
EXACT_MASS  499.2005
MOL_WEIGHT  500.4584
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: C01EB18
            Chemical structure group: DG00247
            Product (DG00247): D05700<US>
EFFICACY    Vasodilator
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 95635-56-6
            PubChem: 47207362
            LigandBox: D05701
ATOM        33
            1   C8y C    16.7359  -19.8252
            2   C8y C    15.5233  -20.5247
            3   O2a O    17.9542  -20.5247
            4   C8x C    16.7359  -18.4262
            5   C8x C    14.3106  -19.8252
            6   O2a O    15.5291  -21.9239
            7   C1b C    19.1609  -19.8252
            8   C8x C    15.5233  -17.7208
            9   C8x C    14.3106  -18.4262
            10  C1a C    14.3106  -22.6351
            11  C1c C    20.3735  -20.5247
            12  C1b C    21.5917  -19.8252
            13  O1a O    20.3735  -21.9239
            14  N1y N    22.8045  -20.5188
            15  C1x C    22.8102  -21.9255
            16  C1x C    24.0264  -22.6210
            17  N1y N    25.2368  -21.9155
            18  C1x C    25.3010  -20.5087
            19  C1x C    24.0148  -19.8133
            20  C1b C    26.4465  -22.6072
            21  C5a C    27.6235  -21.9212
            22  N1b N    28.8269  -22.6095
            23  O5a O    27.6178  -20.5251
            24  C8y C    30.0060  -21.9225
            25  C8y C    31.2081  -22.6103
            26  C8x C    32.4187  -21.9051
            27  C8x C    32.4132  -20.5040
            28  C8x C    31.2110  -19.8162
            29  C8y C    30.0005  -20.5214
            30  C1a C    28.7748  -19.8201
            31  C1a C    31.2140  -24.0270
            32  X   Cl   35.8409  -21.3505
            33  X   Cl   35.8409  -21.3505
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14    8   9 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   29  30 1
            33   25  31 1
BRACKET     1    34.0900  -22.2600   34.0900  -20.2300
            1    36.7500  -20.2300   36.7500  -22.2600
            1  2
  ORIGINAL  1   32
  REPEAT    1   33
///
ENTRY       D05702                      Drug
NAME        Ranpirnase (USAN);
            Onconase (TN)
FORMULA     C520H810N142O155S9
EXACT_MASS  11811.7352
MOL_WEIGHT  11819.4388
SEQUENCE    XDWLTFQKKH ITNTRDVDCD NIMSTNLFHC KDKNTFIYSR PEPVKAICKG IIASKNVLTT
            SEFYLSDCNV TSRPCKYKLK KSTNKFCVTC ENQAPVHFVG VGSC
            (Disulfide bridge: 19-68, 30-75, 48-90, 87-104)
  TYPE      Peptide
SOURCE      Rana pipiens [TAX:8404]
EFFICACY    Antineoplastic, Ribonuclease
COMMENT     Treatment of solid tumors
DBLINKS     CAS: 196488-72-9
            PubChem: 47207363
///
ENTRY       D05703                      Drug
NAME        Rapacuronium bromide (USAN/INN);
            Raplon (TN)
FORMULA     C37H61N2O4. Br
EXACT_MASS  676.3815
MOL_WEIGHT  677.7952
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
EFFICACY    Neuromuscular blocking agent
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 156137-99-4
            PubChem: 47207364
            LigandBox: D05703
ATOM        44
            1   C1z C    26.1075  -20.0147
            2   C1y C    26.0901  -21.3896
            3   C1y C    27.3085  -19.3416
            4   C1x C    24.9297  -19.3185
            5   C1a C    26.0961  -18.6396
            6   C1y C    24.9066  -22.0626
            7   C1x C    28.4747  -21.4185
            8   C1y C    28.4862  -20.0436
            9   O7a O    27.2969  -17.6183
            10  C1x C    23.7404  -19.9972
            11  C1y C    23.7289  -21.3664
            12  C1x C    24.9066  -23.4319
            13  N2y N    29.6815  -19.3706 #+
            14  C7a C    26.1075  -16.9336
            15  C1z C    22.5336  -22.0453
            16  C1x C    23.7173  -24.1164
            17  C1x C    30.8709  -20.0552
            18  C1x C    29.6815  -18.0013
            19  C1b C    29.6757  -20.7455
            20  C1b C    24.9181  -17.6183
            21  O6a O    26.0961  -15.5587
            22  C1y C    22.5276  -23.4202
            23  C1x C    21.3443  -21.3606
            24  C1a C    22.5216  -20.6761
            25  C1x C    32.0602  -19.3706
            26  C1x C    30.8766  -17.3167
            27  C1x C    21.3443  -24.1106
            28  C1y C    20.1549  -22.0453
            29  C1x C    32.0602  -18.0013
            30  C1y C    20.1549  -23.4202
            31  N1y N    18.9713  -21.3664
            32  O7a O    18.9598  -24.0991
            33  C1x C    18.9713  -19.9914
            34  C1x C    17.7761  -22.0510
            35  C7a C    18.9598  -25.4682
            36  C1x C    17.7761  -19.3068
            37  C1x C    16.5868  -21.3664
            38  C1a C    17.7704  -26.1471
            39  O6a O    20.1491  -26.1471
            40  C1x C    16.5868  -19.9914
            41  C2b C    30.8785  -21.4538
            42  C2a C    30.8667  -22.8467
            43  C1a C    23.7174  -16.9232
            44  X   Br   32.9073  -20.6064 #-
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    7   8 1
            41   10  11 1
            42   16  22 1
            43   26  29 1
            44   28  30 1
            45   37  40 1
            46   19  41 1
            47   41  42 2
            48   20  43 1
///
ENTRY       D05704                      Drug
NAME        Rasburicase (USAN/INN);
            Rasburicase (genetical recombination) (JAN);
            Elitek (TN)
SEQUENCE    C2H3O-SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD
            NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN IVCHRWTRMD
            IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT VLKSTNSQFW GFLRDEYTTL
            KETWDRILST DVDATWQWKN FSGLQEVRSH VPKFDATWAT AREVTLKTFA EDNSASVQAT
            MYKMAEQILA RQQLIETVEY SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC
            TVGRSSLKSK L
  TYPE      Peptide
SOURCE      Aspergillus flavus [TAX:5059]
REMARK      Therapeutic category: 3959
            ATC code: V03AF07
            Product: D05704<JP/US>
EFFICACY    Uricolytic
COMMENT     urate oxidase [KO:K00365] [EC:1.7.3.3]
            Rasburicase is contraindicated in patients with glucose 6-phosphate dehydrogenase (G6PD) deficiency [DS:H00668] because this can precipitate hemolytic anemia.
            Treatment of malignancy-associated or chemotherapy-induced hyperuricemia
DBLINKS     CAS: 134774-45-1
            PubChem: 47207365
///
ENTRY       D05705            Crude     Drug
NAME        Rauwolfia serpentina (USP);
            Rauwolfia extract;
            Himolfia (TN)
COMPONENT   Reserpine [CPD:C06539], Ajmaline [CPD:C06542], Rescinnamine [CPD:C06540], Deserpidine [CPD:C06541], Serpentine [CPD:C09241]
SOURCE      Rauvolfia serpentina [TAX:4060]
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
REMARK      ATC code: C02AA04
EFFICACY    Antihypertensive
COMMENT     Apocynaceae (dogbane family) Rauwolfia serpentina root
            Major component: Reserpine [CPD:C06539]
INTERACTION  
DBLINKS     CAS: 90106-13-1
            PubChem: 47207366
///
ENTRY       D05706                      Drug
NAME        Raxibacumab (USAN/INN);
            Abthrax (TN);
            Raxibacumab (TN)
FORMULA     C6320H9794N1702O1998S42
EXACT_MASS  142844.5367
MOL_WEIGHT  142932.323
REMARK      ATC code: J06BC02
            Product: D05706<US>
EFFICACY    Anti-anthrax, Antitoxin
  DISEASE   Inhalational anthrax [DS:H00328]
COMMENT     Monoclonal antibody
TARGET      protective antigen (PA) [KO:K11030]
DBLINKS     CAS: 565451-13-0
            PubChem: 47207367
///
ENTRY       D05707                      Drug
NAME        Rayon, purified (USP);
            Rayon
EFFICACY    Surgical aid
DBLINKS     CAS: 61788-77-0
            PubChem: 47207368
///
ENTRY       D05708                      Drug
NAME        Recainam hydrochloride (USAN);
            Vanorm (TN)
FORMULA     C15H25N3O. HCl
EXACT_MASS  299.1764
MOL_WEIGHT  299.8394
REMARK      Chemical structure group: DG01421
EFFICACY    Antiarrhythmic, Cardiac depressant, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 74752-07-1
            PubChem: 47207369
            LigandBox: D05708
ATOM        20
            1   C8y C    19.2094  -21.6382
            2   C8x C    17.9954  -20.9378
            3   C8x C    17.9954  -19.5369
            4   C8x C    19.2094  -18.8365
            5   C8y C    20.4235  -19.4902
            6   C8y C    20.4235  -20.8910
            7   C1a C    21.6375  -18.7898
            8   C1a C    19.2094  -23.0390
            9   N1b N    21.6375  -21.5914
            10  C5a C    22.8515  -20.8910
            11  N1b N    24.0656  -21.5448
            12  C1b C    25.2796  -20.8444
            13  O5a O    22.8515  -19.4902
            14  C1b C    26.4936  -21.5448
            15  C1b C    27.7077  -20.8444
            16  N1b N    28.9359  -21.5540
            17  C1c C    30.1264  -20.8669
            18  C1a C    31.3158  -21.5541
            19  C1a C    30.1268  -19.4603
            20  X   Cl   35.2100  -20.5800
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
///
ENTRY       D05709                      Drug
NAME        Recainam tosylate (USAN)
FORMULA     C15H25N3O. C7H8O3S
EXACT_MASS  435.2192
MOL_WEIGHT  435.5801
REMARK      Chemical structure group: DG01421
EFFICACY    Antiarrhythmic, Cardiac depressant
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 74752-08-2
            PubChem: 47207370
            LigandBox: D05709
ATOM        30
            1   C8y C    17.3393  -21.5906
            2   C8x C    16.1240  -20.8894
            3   C8x C    16.1240  -19.4871
            4   C8x C    17.3393  -18.7860
            5   C8y C    18.5546  -19.4403
            6   C8y C    18.5546  -20.8426
            7   C1a C    19.7699  -18.7392
            8   C1a C    17.3393  -22.9928
            9   N1b N    19.7699  -21.5437
            10  C5a C    20.9851  -20.8426
            11  N1b N    22.2005  -21.4971
            12  C1b C    23.4157  -20.7959
            13  O5a O    20.9851  -19.4403
            14  C1b C    24.6310  -21.4971
            15  C1b C    25.8463  -20.7959
            16  N1b N    27.0758  -21.5063
            17  C1c C    28.2675  -20.8185
            18  C1a C    29.4582  -21.5064
            19  C1a C    28.2679  -19.4104
            20  C8y C    34.1811  -20.1195
            21  C8x C    32.9627  -20.8190
            22  C8x C    35.3936  -20.8190
            23  S4a S    34.1636  -18.7203
            24  C8x C    32.9627  -22.2180
            25  C8x C    35.3936  -22.2180
            26  O1d O    32.7644  -18.7203
            27  O1d O    35.5686  -18.7203
            28  O1d O    34.1578  -17.3212
            29  C8y C    34.1811  -22.9292
            30  C1a C    34.1869  -24.3284
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   20  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 2
            27   23  28 1
            28   24  29 1
            29   29  30 1
            30   25  29 2
///
ENTRY       D05710                      Drug
NAME        Reclazepam (USAN/INN)
FORMULA     C18H13Cl2N3O2
EXACT_MASS  373.0385
MOL_WEIGHT  374.2207
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 76053-16-2
            PubChem: 47207371
            LigandBox: D05710
            NIKKAJI: J33.140F
ATOM        25
            1   C2y C    34.2899  -37.4400
            2   C8y C    33.4502  -36.3204
            3   C8y C    33.8001  -34.9208
            4   N1y N    35.0597  -34.3610
            5   N2x N    35.6895  -37.4400
            6   C1x C    36.3193  -34.9908
            7   C1x C    36.5992  -36.3204
            8   C8x C    32.8204  -33.9411
            9   C8x C    31.4209  -34.3610
            10  C8y C    31.1410  -35.6906
            11  C8x C    32.1206  -36.6703
            12  C8y C    33.6601  -38.6296
            13  C8x C    32.2606  -38.6296
            14  C8x C    31.5608  -39.8892
            15  C8x C    32.2606  -41.0788
            16  C8x C    33.6601  -41.0788
            17  C8y C    34.3599  -39.8892
            18  C2y C    35.0597  -32.9615
            19  X   Cl   35.7594  -39.9064
            20  X   Cl   29.7994  -36.0893
            21  N2x N    36.1919  -32.1388
            22  C5x C    35.7595  -30.8077
            23  C1x C    34.3599  -30.8077
            24  O2x O    33.9275  -32.1388
            25  O5x O    36.5896  -29.6653
BOND        28
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    4  18 1
            21   17  19 1
            22   10  20 1
            23   18  21 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   18  24 1
            28   22  25 2
///
ENTRY       D05711                      Drug
NAME        Regadenoson (USAN);
            Regadenoson hydrate (JAN);
            Lexiscan (TN)
FORMULA     C15H18N8O5. H2O
EXACT_MASS  408.1506
MOL_WEIGHT  408.3693
REMARK      ATC code: C01EB21
            Product: D05711<US>
EFFICACY    Vasodilator (coronary), Adenosine A2a receptor agonist
COMMENT     Coronary vasodilator for intravenous use as an adjunct, or pharmacologic stress agent, in radionuclide myocardial perfusion imaging in patients unable to exercise adequately
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 875148-45-1
            PubChem: 47207372
            LigandBox: D05711
ATOM        29
            1   C1y C    15.5793  -13.9947
            2   C1y C    16.9687  -13.9947
            3   C1y C    17.3980  -12.6733
            4   O2x O    16.2740  -11.8566
            5   C1y C    15.1500  -12.6733
            6   O1a O    14.8846  -15.1979
            7   O1a O    17.6634  -15.1979
            8   N4y N    18.7076  -12.2478
            9   C1b C    13.8404  -12.2478
            10  O1a O    12.8040  -13.1808
            11  C8y C    19.7359  -13.1900
            12  C8y C    20.9490  -12.5043
            13  N5x N    20.6718  -11.1386
            14  C8x C    19.2873  -10.9802
            15  N5x N    19.7232  -14.5794
            16  C8y C    20.9199  -15.2850
            17  N5x N    22.2026  -14.5993
            18  C8y C    22.1459  -13.2100
            19  N1a N    23.3527  -12.4870
            20  N4y N    20.9596  -16.7036
            21  N5x N    19.8393  -17.5667
            22  C8x C    20.3141  -18.8989
            23  C8y C    21.7278  -18.9286
            24  C8x C    22.1267  -17.5023
            25  O5a O    21.6773  -21.3345
            26  C5a C    22.3971  -20.1461
            27  N1b N    23.7865  -20.1461
            28  C1a C    24.4926  -21.3684
            29  O0  O    15.4700  -20.6500
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Down
            8     3   8 1 #Up
            9     5   9 1 #Up
            10    9  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   11  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 2
            21   18  19 1
            22   16  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   20  24 1
            28   25  26 2
            29   23  26 1
            30   26  27 1
            31   27  28 1
///
ENTRY       D05712                      Drug
NAME        Regramostim (USAN/INN)
FORMULA     C637H1003N171O187S8
EXACT_MASS  14296.1998
MOL_WEIGHT  14305.3332
SEQUENCE    APARSPSPST QPWEHVNAIQ EARRLLNLSR DTAAEMNETV EVISEMFDLQ EPTCLQTRLE
            LYKQGLRGSL TKLKGPLTMM ASHYKQHCPP TPETSCATQT ITFESFKENL KDFLLVIPFD
            CWEPVQE
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01782  Granulocyte macrophage colony-stimulating factors (GM-CSF)
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte-macrophage colony stimulating factor (GM-CSF)
COMMENT     Recombinant GM-CSF [HSA:1437] [KO:K05427]
TARGET      CSF2RA (GMCSFR, CD116) [HSA:1438] [KO:K05066]
DBLINKS     CAS: 127757-91-9
            PubChem: 47207373
///
ENTRY       D05713                      Drug
NAME        Relomycin (USAN/INN)
FORMULA     C46H79NO17
EXACT_MASS  917.5348
MOL_WEIGHT  918.116
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 1404-48-4
            PubChem: 47207374
            LigandBox: D05713
            NIKKAJI: J9.613J
ATOM        64
            1   C2x C    25.7851  -14.2527
            2   C2x C    25.7851  -15.5472
            3   C2y C    24.6608  -16.2004
            4   C1x C    28.0925  -15.5472
            5   C1a C    26.9027  -17.4827
            6   C1x C    26.9224  -20.0613
            7   C1y C    28.0346  -19.4715
            8   C1y C    28.0206  -18.1123
            9   O6a O    25.7911  -18.1356
            10  C2x C    24.6690  -17.4895
            11  C1y C    23.5506  -18.1420
            12  C1y C    23.5543  -19.4332
            13  O7x O    24.6763  -20.0723
            14  C7x C    25.7948  -19.4269
            15  C1y C    29.1404  -16.2002
            16  C1y C    29.1291  -17.4848
            17  C5x C    26.9108  -13.6091
            18  C1y C    28.0888  -14.2579
            19  O5x O    26.9118  -12.3183
            20  C1b C    22.4405  -20.0803
            21  O1a O    29.1635  -20.0406
            22  C1y C    28.0800  -22.0535
            23  C1y C    28.0800  -23.3479
            24  C1y C    29.1988  -23.9916
            25  C1y C    30.3175  -23.3479
            26  C1y C    30.3175  -22.0535
            27  O2x O    29.1988  -21.4028
            28  O1a O    31.4408  -23.9907
            29  N1c N    29.2005  -25.2861
            30  C1a C    28.0856  -25.9383
            31  C1a C    30.3242  -25.9353
            32  C1a C    26.9577  -21.4093
            33  O2a O    26.9536  -23.9847
            34  C1y C    25.4781  -23.9983
            35  O2x O    24.3667  -23.3480
            36  C1y C    23.2400  -23.9845
            37  C1y C    23.2322  -25.2787
            38  C1z C    24.3509  -25.9291
            39  C1x C    25.4702  -25.2925
            40  C1a C    22.1213  -23.3340
            41  O1a O    22.1056  -25.9226
            42  C1a C    23.4210  -26.9780
            43  O1a O    25.2613  -26.9780
            44  O2a O    32.3641  -19.5076
            45  C1a C    29.1435  -13.6163
            46  C1a C    22.4441  -21.3747
            47  C1b C    22.1553  -17.4943
            48  O2a O    21.0342  -18.1483
            49  C1y C    19.9096  -17.5008
            50  C1y C    19.9135  -16.2079
            51  C1y C    18.7958  -15.5674
            52  C1y C    17.7448  -16.2145
            53  C1y C    17.6786  -17.5088
            54  O2x O    18.8032  -18.1564
            55  C1a C    16.5577  -18.1628
            56  O1a O    16.5503  -15.5738
            57  O2a O    18.8621  -14.2731
            58  C1a C    17.6675  -13.6255
            59  O2a O    21.0363  -15.5644
            60  C1a C    21.0994  -14.2667
            61  C1a C    23.5426  -15.5538
            62  C1b C    30.2978  -15.4818
            63  C1b C    31.4905  -16.1611
            64  O1a O    32.6568  -15.4787
BOND        67
            1    24  29 1
            2     2   3 1
            3    29  30 1
            4    14   6 1
            5    29  31 1
            6    15  16 1
            7    22  32 1
            8    23  33 1
            9    34  33 1
            10    6   7 1
            11    7   8 1
            12    8   5 1
            13    3  10 2
            14   34  35 1
            15   35  36 1
            16   36  37 1
            17   37  38 1
            18   38  39 1
            19   39  34 1
            20    4  18 1
            21   36  40 1
            22   17  18 1
            23   37  41 1
            24   17  19 2
            25   38  42 1
            26    8  16 1
            27   38  43 1
            28   12  20 1
            29   26  44 1
            30   16  44 1
            31   15   4 1
            32   18  45 1
            33    7  21 1
            34   20  46 1
            35   17   1 1
            36   11  47 1
            37   47  48 1
            38   10  11 1
            39   49  48 1
            40   11  12 1
            41   12  13 1
            42   13  14 1
            43   22  23 1
            44   23  24 1
            45   49  50 1
            46   50  51 1
            47   51  52 1
            48   52  53 1
            49   53  54 1
            50   54  49 1
            51   24  25 1
            52   53  55 1
            53   25  26 1
            54   52  56 1
            55   26  27 1
            56   51  57 1
            57   27  22 1
            58   57  58 1
            59   14   9 2
            60   50  59 1
            61   25  28 1
            62   59  60 1
            63    1   2 2
            64    3  61 1
            65   15  62 1
            66   62  63 1
            67   63  64 1
///
ENTRY       D05714                      Drug
NAME        Remacemide hydrochloride (USAN)
FORMULA     C17H20N2O. HCl
EXACT_MASS  304.1342
MOL_WEIGHT  304.8144
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Anticonvulsant, Neuroprotectant, NMDA receptor antagonist
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 111686-79-4
            PubChem: 47207375
            LigandBox: D05714
            NIKKAJI: J523.294E
ATOM        21
            1   C8x C    10.1500  -21.0000
            2   C8x C    10.1500  -22.4000
            3   C8x C    11.3624  -23.1000
            4   C8x C    12.5749  -22.4000
            5   C8y C    12.5749  -21.0000
            6   C8x C    11.3624  -20.3000
            7   C1b C    13.8060  -20.2890
            8   C1d C    15.0112  -20.9847
            9   N1b N    16.1935  -20.3019
            10  C8y C    15.0116  -22.3996
            11  C1a C    15.0112  -19.5847
            12  C5a C    17.3875  -20.9912
            13  C1b C    18.5754  -20.3052
            14  O5a O    17.3877  -22.3997
            15  N1a N    19.7665  -20.9929
            16  C8x C    13.7758  -23.1140
            17  C8x C    13.7765  -24.5140
            18  C8x C    14.9893  -25.2134
            19  C8x C    16.2252  -24.4990
            20  C8x C    16.2244  -23.0990
            21  X   Cl   20.4400  -24.0800
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   10  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   10  20 1
///
ENTRY       D05715                      Drug
NAME        Remiprostol (USAN/INN)
FORMULA     C25H36O5
EXACT_MASS  416.2563
MOL_WEIGHT  416.5503
EFFICACY    Anti-ulcerative
COMMENT     Prostaglandin derivative
DBLINKS     CAS: 110845-89-1
            PubChem: 47207376
            LigandBox: D05715
            NIKKAJI: J561.976I
ATOM        30
            1   C1y C    27.6524  -17.5697
            2   C1y C    27.6524  -16.1795
            3   C5x C    26.3302  -15.7498
            4   C1x C    25.5130  -16.8746
            5   C1y C    26.3302  -17.9993
            6   O5x O    25.9043  -14.4394
            7   O1a O    25.9043  -19.3096
            8   C1b C    28.8807  -15.0927
            9   C1b C    30.0867  -15.7889
            10  C2b C    31.2925  -15.0927
            11  C2b C    28.8807  -18.2953
            12  C2b C    30.0867  -17.5990
            13  C1b C    31.2925  -18.2953
            14  C1d C    32.4983  -17.5990
            15  C2b C    33.7043  -18.2953
            16  C2b C    34.9101  -17.5990
            17  C2y C    36.1160  -18.2953
            18  C2b C    32.6849  -15.0927
            19  C1b C    33.8935  -15.7889
            20  C1b C    35.0994  -15.0927
            21  C7a C    36.3052  -15.7889
            22  O7a O    37.5111  -15.0927
            23  C1a C    38.7170  -15.7889
            24  O6a O    36.3052  -17.1813
            25  O1a O    33.7043  -16.9028
            26  C1a C    31.2925  -16.9028
            27  C1x C    36.1073  -19.6853
            28  C1x C    37.4279  -20.1207
            29  C1x C    38.2501  -18.9992
            30  C2x C    37.4376  -17.8707
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    1  11 1 #Up
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   10  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   21  24 2
            25   14  25 1
            26   14  26 1
            27   17  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   17  30 2
///
ENTRY       D05716                      Drug
NAME        Repifermin (USAN/INN)
FORMULA     C723H1131N209O204S5
EXACT_MASS  16165.3155
MOL_WEIGHT  16175.3191
SEQUENCE    SYNHLQGDVR WRKLFSFTKY FLKIEKNGKV SGTKKENCPY SILEITSVEI GVVAVKAINS
            NYYLAMNKKG KLYGSKEFNN DCKLKERIEE NGYNTYASFN WQHNGRQMYV ALNGKGAPRR
            GQKTRRKNTS AHFLPMVVHS
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Wound healing
COMMENT     Treatment of mucositis and to promote wound healing
            33-172-Keratinocyte growth factor 2 [HSA:2255] [KO:K04358]
TARGET      FGFR [HSA:2260 2263 2261 2264] [KO:K04362 K05093 K05094 K05095]
DBLINKS     CAS: 219527-63-6
            PubChem: 47207377
///
ENTRY       D05717                      Drug
NAME        Repromicin (USAN/INN)
FORMULA     C31H51NO8
EXACT_MASS  565.3615
MOL_WEIGHT  565.7385
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 56689-42-0
            PubChem: 47207378
            LigandBox: D05717
            NIKKAJI: J342.301H
ATOM        40
            1   C2x C    23.8706  -15.1512
            2   C2x C    23.8706  -16.4328
            3   C2y C    22.6565  -17.1073
            4   C1x C    26.0291  -16.4328
            5   C1a C    24.9499  -18.3889
            6   C1x C    24.9499  -20.9521
            7   C1y C    26.0291  -20.2776
            8   C1y C    26.0291  -18.9960
            9   O6a O    23.8706  -18.9960
            10  C2x C    22.6565  -18.3889
            11  C1y C    21.6447  -18.9960
            12  C1y C    21.6447  -20.3450
            13  O7x O    22.7239  -20.9521
            14  C7x C    23.8706  -20.3450
            15  C1y C    27.1758  -17.1073
            16  C1y C    27.1758  -18.3889
            17  C1b C    28.2550  -16.4328
            18  C5x C    24.9499  -14.5441
            19  C1y C    26.0291  -15.2187
            20  O5x O    24.9499  -13.2625
            21  C1b C    20.5655  -20.9521
            22  O1a O    27.1758  -20.9521
            23  C1y C    26.0291  -23.0431
            24  C1x C    26.0291  -24.2573
            25  C1y C    27.2433  -24.8644
            26  C1y C    28.3225  -24.2573
            27  C1y C    28.3225  -23.0431
            28  O2x O    27.2433  -22.3012
            29  O1a O    29.4692  -24.8644
            30  N1c N    27.2433  -26.2134
            31  C1a C    26.0966  -26.8205
            32  C1a C    28.3225  -26.8205
            33  C1a C    24.9499  -22.3012
            34  O2a O    30.3461  -21.0196
            35  C1a C    27.1758  -14.5441
            36  C1a C    20.5655  -22.2337
            37  C1a C    21.5773  -16.4328
            38  C4a C    29.4463  -17.0660
            39  O4a O    30.6186  -16.3336
            40  C1a C    20.4041  -18.2939
BOND        41
            1    14   9 2
            2    25  30 1 #Up
            3     1   2 2
            4    30  31 1
            5     2   3 1
            6    30  32 1
            7    14   6 1
            8    23  33 1 #Up
            9    15  16 1
            10   27  34 1 #Up
            11   16  34 1 #Down
            12   15  17 1 #Down
            13   19  35 1 #Down
            14    6   7 1
            15   21  36 1
            16    7   8 1
            17    8   5 1 #Down
            18    3  10 2
            19   18  19 1
            20   18  20 2
            21    4  19 1
            22   12  21 1 #Down
            23    8  16 1
            24    7  22 1 #Down
            25   15   4 1
            26   18   1 1
            27   10  11 1
            28   11  12 1
            29   12  13 1
            30    3  37 1
            31   23  24 1
            32   24  25 1
            33   25  26 1
            34   26  27 1
            35   27  28 1
            36   28  23 1
            37   13  14 1
            38   26  29 1 #Down
            39   17  38 1
            40   38  39 2
            41   11  40 1 #Up
///
ENTRY       D05718                      Drug
NAME        Reproterol hydrochloride (USAN)
FORMULA     C18H23N5O5. HCl
EXACT_MASS  425.1466
MOL_WEIGHT  425.8667
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC15 R03CC14
            Chemical structure group: DG01054
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 13055-82-8
            PubChem: 47207379
            LigandBox: D05718
            NIKKAJI: J320.992J
ATOM        29
            1   C8x C     6.0900  -15.9600
            2   C8y C     6.0900  -17.3600
            3   C8x C     7.3500  -18.0600
            4   C8y C     8.6100  -17.3600
            5   C8x C     8.6100  -15.9600
            6   C8y C     7.3500  -15.2600
            7   O1a O     7.3500  -13.8600
            8   O1a O     4.9000  -18.0600
            9   C1c C     9.8000  -18.0600
            10  C1b C    10.9900  -17.3600
            11  O1a O     9.8000  -19.4600
            12  N1b N    12.1800  -18.0600
            13  C1b C    13.3700  -17.3600
            14  C1b C    14.5600  -18.0600
            15  C1b C    15.8200  -17.3600
            16  N4y N    17.0100  -18.1300
            17  C8y C    18.2700  -17.5700
            18  C8y C    19.2500  -18.6200
            19  N5x N    18.4800  -19.8100
            20  C8x C    17.1500  -19.5300
            21  C8y C    18.7600  -16.2400
            22  N4y N    20.0900  -15.9600
            23  C8y C    21.0700  -17.0100
            24  N4y N    20.5800  -18.3400
            25  O5x O    17.8500  -15.1900
            26  C1a C    20.5800  -14.6300
            27  O5x O    22.4000  -16.7300
            28  C1a C    21.5600  -19.3900
            29  X   Cl   13.2300  -13.7200
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   18  24 1
            27   21  25 2
            28   22  26 1
            29   23  27 2
            30   24  28 1
///
ENTRY       D05719                      Drug
NAME        Resocortol butyrate (USAN)
FORMULA     C26H38O5
EXACT_MASS  430.2719
MOL_WEIGHT  430.5769
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Chemical structure group: DG01545
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 76738-96-0
            PubChem: 47207380
            ChEBI: 177627
            LigandBox: D05719
            NIKKAJI: J309.318B
ATOM        31
            1   C1z C    24.5720  -20.1684
            2   C1y C    24.5897  -21.5305
            3   C1z C    25.7521  -19.4755
            4   C1x C    23.4153  -19.4932
            5   C1y C    23.4330  -22.2175
            6   C1x C    26.9557  -21.5771
            7   C1x C    26.9440  -20.1449
            8   C5a C    25.7404  -18.1075
            9   O7a O    27.1026  -19.1879
            10  C1y C    22.2234  -20.1861
            11  C1y C    22.1594  -21.5422
            12  C1x C    23.4330  -23.5797
            13  C1b C    26.9852  -17.4499
            14  O5a O    24.5132  -17.3970
            15  O1a O    21.0022  -19.4815
            16  C1z C    21.0727  -22.2233
            17  C1x C    22.2528  -24.2666
            18  C1a C    28.1947  -18.1955
            19  C2y C    21.0845  -23.5915
            20  C1x C    19.8866  -21.5540
            21  C2x C    19.8984  -24.2843
            22  C1x C    18.7006  -22.2350
            23  C5x C    18.6829  -23.6735
            24  O5x O    17.4910  -24.3136
            25  C7a C    28.3127  -19.8865
            26  C1b C    29.5258  -19.1842
            27  C1b C    30.7391  -19.8865
            28  C1a C    31.9522  -19.1842
            29  O6a O    28.3135  -21.2913
            30  C1a C    24.5169  -18.9013
            31  C1a C    21.1105  -20.9577
BOND        34
            1     3   8 1 #Up
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     8  13 1
            7     8  14 2
            8    10  15 1 #Up
            9    11  16 1
            10   12  17 1
            11   13  18 1
            12   16  19 1
            13   16  20 1
            14   19  21 2
            15   20  22 1
            16   21  23 1
            17   23  24 2
            18    6   7 1
            19   10  11 1
            20   17  19 1
            21   22  23 1
            22    9  25 1
            23    1   2 1
            24   25  26 1
            25    1   3 1
            26   26  27 1
            27    1   4 1
            28   27  28 1
            29    2   5 1
            30   25  29 2
            31    2   6 1
            32    1  30 1 #Up
            33    3   7 1
            34   16  31 1 #Up
///
ENTRY       D05720                      Drug
NAME        Retapamulin (USAN/INN);
            Altabax (TN)
FORMULA     C30H47NO4S
EXACT_MASS  517.3226
MOL_WEIGHT  517.7635
CLASS       Antibacterial
             DG01813  Pleuromutilin
REMARK      ATC code: D06AX13
            Product: D05720<US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
COMMENT     Pleuromutilin [CPD:C09169] derivative
            Topical antibiotic for secondarily infected traumatic lesions (SITL) and secondarily infected dermatoses (SID) or impetigo
TARGET      50S ribosomal subunit
DBLINKS     CAS: 224452-66-8
            PubChem: 47207381
            LigandBox: D05720
            NIKKAJI: J2.330.595J
ATOM        36
            1   C1x C    21.3514  -20.9923
            2   C1y C    19.9657  -20.0223
            3   C1y C    19.8964  -20.9923
            4   N1y N    19.1342  -19.1908
            5   C1x C    18.9957  -20.6459
            6   C1x C    18.4414  -21.7545
            7   C1a C    19.1342  -17.8051
            8   C1x C    21.3514  -20.0223
            9   C1y C    22.2522  -21.5466
            10  S2a S    23.3608  -22.5166
            11  C1b C    24.7465  -22.5166
            12  C7a C    25.4394  -21.2002
            13  O6a O    24.6772  -20.0223
            14  C1z C    31.4259  -20.7270
            15  C1y C    30.4496  -21.7090
            16  C1y C    31.4259  -19.3350
            17  C1x C    32.6680  -21.3625
            18  C1x C    31.4200  -22.1076
            19  C1z C    29.0576  -21.7090
            20  C5x C    31.0735  -22.9512
            21  C1y C    30.4496  -18.3530
            22  C1a C    32.7083  -18.8033
            23  C1x C    32.4483  -22.7373
            24  C1x C    30.1021  -22.1415
            25  C1y C    28.0756  -20.7212
            26  C1y C    29.0517  -23.0955
            27  C1a C    28.1776  -22.7826
            28  O5x O    30.4439  -24.1872
            29  C1z C    29.0576  -18.3530
            30  O1a O    30.9753  -17.0704
            31  C1x C    28.0756  -19.3350
            32  O7a O    26.7873  -21.1885
            33  C1a C    28.6821  -24.4357
            34  C2b C    28.5373  -17.0966
            35  C1a C    27.6703  -18.3530
            36  C2a C    28.5373  -15.7094
BOND        40
            1     8   2 1
            2     8   9 1
            3     1   3 1
            4     2   4 1
            5     2   5 1
            6     3   6 1
            7     3   4 1
            8     5   6 1
            9     4   7 1
            10    9   1 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   16  21 1
            16   16  22 1 #Down
            17   17  23 1
            18   18  24 1
            19   19  25 1
            20   19  26 1
            21   19  27 1 #Up
            22   20  28 2
            23   21  29 1
            24   21  30 1 #Up
            25   25  31 1
            26   25  32 1 #Down
            27   26  33 1 #Up
            28   20  23 1
            29   24  26 1
            30   29  31 1
            31   14  15 1
            32   14  16 1
            33   14  17 1
            34   14  18 1 #Up
            35   15  19 1
            36   15  20 1
            37   29  34 1 #Up
            38   29  35 1 #Down
            39   34  36 2
            40   12  32 1
///
ENTRY       D05721                      Drug
NAME        Reteplase (USAN/INN);
            Retevase (TN)
FORMULA     C1736H2653N499O522S22
EXACT_MASS  39546.0247
MOL_WEIGHT  39571.1001
SEQUENCE    SYQGNSDCYF GNGSAYRGTH SLTESGASCL PWNSMILIGK VYTAQNPSAQ ALGLGKHNYC
            RNPDGDAKPW CHVLKNRRLT WEYCDVPSCS TCGLRQYSQP QFRIKGGLFA DIASHPWQAA
            IFAKHRRSPG ERFLCGGILI SSCWILSAAH CFQERFPPHH LTVILGRTYR VVPGEEEQKF
            EVEKYIVHKE FDDDTYDNDI ALLQLKSDSS RCAQESSVVR TVCLPPADLQ LPDWTECELS
            GYGKHEALSP FYSERLKEAH VRLYPSSRCT SQHLLNRTVT DNMLCAGDTR SGGPQANLHD
            ACQGDSGGPL VCLNDGRMTL VGIISWGLGC GQKDVPGVYT KVTNYLDWIR DNMRP
            (Disulfide bridge: 8-89, 29-71, 60-84, 92-223, 135-151, 143-212, 273-312, 269-285, 302-330)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
REMARK      ATC code: B01AD07
            Product: D05721<US>
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
  DISEASE   Myocardial infarction [DS:H01730]
COMMENT     tissue plasminogen activator (t-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
            Myocardial infarction therapy
INTERACTION  
DBLINKS     CAS: 133652-38-7
            PubChem: 47207382
///
ENTRY       D05722                      Drug
NAME        Revaprazan hydrochloride (USAN)
FORMULA     C22H23FN4. HCl
EXACT_MASS  398.1674
MOL_WEIGHT  398.9042
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
EFFICACY    Anti-ulcerative, Acid pump antagonist
COMMENT     Treatment of peptic ulcer, gastric ulcer, duodenal ulcer, and GERD
            Potassium-competitive acid blocker (P-CAB)
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     CAS: 178307-42-1
            PubChem: 47207383
            LigandBox: D05722
ATOM        28
            1   C8x C     6.5100  -12.3200
            2   C8x C     6.5100  -13.7200
            3   C8x C     7.7224  -14.4200
            4   C8y C     8.9349  -13.7200
            5   C8y C     8.9349  -12.3200
            6   C8x C     7.7224  -11.6200
            7   C1y C    10.1473  -14.4200
            8   N1y N    11.3597  -13.7200
            9   C1x C    11.3597  -12.3200
            10  C1x C    10.1473  -11.6200
            11  C1a C    10.1473  -15.8200
            12  C8y C    12.5573  -14.4115
            13  N5x N    12.5573  -15.8197
            14  C8y C    13.7698  -16.5197
            15  N5x N    14.9822  -15.8197
            16  C8y C    14.9822  -14.4115
            17  C8y C    13.7697  -13.7115
            18  C1a C    13.7698  -12.3201
            19  C1a C    16.1893  -13.7145
            20  N1b N    13.7698  -17.9199
            21  C8y C    14.9974  -18.6287
            22  C8x C    14.9972  -20.0199
            23  C8x C    16.2095  -20.7201
            24  C8y C    17.4221  -20.0202
            25  C8x C    17.4222  -18.6290
            26  C8x C    16.2099  -17.9289
            27  X   F    18.6402  -20.7238
            28  X   Cl   19.2500  -16.8000
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21   16  19 1
            22   14  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
///
ENTRY       D05723                      Drug
NAME        Rho(D) immune globulin (USP);
            Rhodium immune human globulin;
            BayRho-D (TN)
REMARK      Product: D05723<US>
EFFICACY    Immunizing agent (passive)
  DISEASE   ITP [DS:H01240]
INTERACTION  
DBLINKS     PubChem: 47207384
///
ENTRY       D05724                      Drug
NAME        Ribaminol (USAN/INN)
EFFICACY    Nootropic
COMMENT     Memory adjuvant
DBLINKS     CAS: 8063-28-3
            PubChem: 47207385
///
ENTRY       D05725                      Drug
NAME        Riboflavin 5'-phosphate sodium (USP);
            Riboflavin 5'-phosphate sodium dihydrate;
            Riboflavin sodium phosphate dihydrate;
            Photrexa (TN)
FORMULA     C17H20N4O9P. 2H2O. Na
EXACT_MASS  514.1077
MOL_WEIGHT  514.3562
REMARK      ATC code: A11HA04 S01XA26
            Chemical structure group: DG00130
            Product (DG00130): D01622<JP> D01913<JP> D05725<US>
EFFICACY    Supplement (vitamin B2)
  DISEASE   Keratoconus [DS:H00789]
COMMENT     Component of Berocca PN (TN)
DBLINKS     CAS: 6184-17-4
            PubChem: 47207386
            LigandBox: D05725
ATOM        34
            1   C8y C    22.3344  -24.1545
            2   C8y C    22.3344  -22.7540
            3   C8x C    21.1440  -22.0536
            4   C8y C    19.8834  -22.7540
            5   C8y C    19.8834  -24.1545
            6   C8x C    21.1440  -24.8548
            7   N5x N    23.5473  -24.8548
            8   C8y C    24.7603  -24.1545
            9   C8y C    24.7603  -22.7540
            10  N4y N    23.5473  -22.0536
            11  C8y C    25.9732  -24.8548
            12  N4x N    27.1860  -24.1545
            13  C8y C    27.1860  -22.7540
            14  N5x N    25.9732  -22.0536
            15  C1b C    23.5473  -20.6533
            16  C1c C    22.3176  -19.9431
            17  C1c C    22.3178  -18.5524
            18  O1a O    21.1131  -20.6385
            19  O1a O    23.5433  -17.8451
            20  C1c C    21.1175  -17.8591
            21  O1a O    19.9274  -18.5460
            22  C1b C    21.1176  -16.4517
            23  O2b O    19.9244  -15.7628
            24  C1a C    18.6764  -22.0436
            25  C1a C    18.6764  -24.8648
            26  O5x O    25.9732  -26.2554
            27  O5x O    28.3841  -22.0621
            28  P1b P    18.7120  -15.0628
            29  O1c O    17.4996  -14.3628
            30  O1c O    19.4118  -13.8505 #-
            31  O1c O    18.0122  -16.2750
            32  Z   Na   21.2101  -13.8601 #+
            33  O0  O    32.3398  -23.5198
            34  O0  O    32.3398  -23.5198
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1 #Down
            21   17  19 1 #Up
            22   17  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 1
            26    4  24 1
            27    5  25 1
            28   11  26 2
            29   13  27 2
            30   23  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 2
BRACKET     1    30.1700  -24.5000   30.1700  -22.4000
            1    32.9700  -22.4000   32.9700  -24.5000
            1  2
  ORIGINAL  1   33
  REPEAT    1   34
///
ENTRY       D05726                      Drug
NAME        Riboprine (USAN/INN)
FORMULA     C15H21N5O4
EXACT_MASS  335.1594
MOL_WEIGHT  335.3583
REMARK      Same as: C16427
EFFICACY    Antineoplastic, Antimetabolite
DBLINKS     CAS: 7724-76-7
            PubChem: 47207387
            ChEBI: 62881
            PDB-CCD: ZIR
            LigandBox: D05726
            NIKKAJI: J8.966D
ATOM        24
            1   N4y N    23.4811  -20.4785
            2   C8y C    24.5444  -21.2148
            3   C1y C    22.1895  -20.8935
            4   C8x C    23.9543  -19.0819
            5   C8y C    25.7774  -20.3090
            6   N5x N    24.6788  -22.6347
            7   O2x O    21.0500  -20.0461
            8   C1y C    21.7630  -22.1440
            9   N5x N    25.4035  -19.0877
            10  C8y C    27.0281  -20.8584
            11  C8x C    25.9996  -23.2249
            12  C1y C    19.9514  -20.8350
            13  C1y C    20.3780  -22.1440
            14  O1a O    22.1719  -23.4763
            15  N5x N    27.1916  -22.3426
            16  N1b N    28.1324  -20.0402
            17  C1b C    18.6482  -20.4259
            18  O1a O    19.9338  -23.4705
            19  O1a O    17.5381  -21.2616
            20  C1b C    29.4109  -20.5954
            21  C2b C    30.5712  -19.7362
            22  C2c C    31.8410  -20.2878
            23  C1a C    32.9660  -19.4547
            24  C1a C    31.8613  -21.6918
BOND        26
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
            22   16  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   22  24 1
///
ENTRY       D05727                      Drug
NAME        Ridogrel (USAN/INN)
FORMULA     C18H17F3N2O3
EXACT_MASS  366.1191
MOL_WEIGHT  366.3344
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
            Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
EFFICACY    Antithrombotic, Thromboxane A2 (TXA2) receptor antagonist, Thromboxane synthetase inhibitor
TARGET      TBXA2R [HSA:6915] [KO:K04264]
            TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 110140-89-1
            PubChem: 47207388
            LigandBox: D05727
            NIKKAJI: J388.277B
ATOM        26
            1   N5x N    28.4358  -35.0758
            2   C8x C    28.4358  -36.4811
            3   C8x C    29.6528  -37.1837
            4   C8x C    30.8698  -36.4811
            5   C8y C    30.8698  -35.0758
            6   C8x C    29.6528  -34.3732
            7   C8x C    33.3037  -36.4811
            8   C8y C    33.3037  -35.0758
            9   C2c C    32.0868  -34.3732
            10  C8y C    34.5208  -37.1837
            11  C8x C    35.7378  -36.4811
            12  C8x C    35.7378  -35.0758
            13  C8x C    34.5208  -34.3732
            14  N2b N    32.0868  -32.9679
            15  O2a O    33.3058  -32.2641
            16  C1b C    34.5068  -32.9577
            17  C1b C    35.6981  -32.2699
            18  C1b C    36.8941  -32.9607
            19  C1b C    38.0880  -32.2714
            20  C6a C    39.2826  -32.9614
            21  O6a O    40.4771  -32.2718
            22  O6a O    39.2825  -34.3730
            23  C1d C    34.5207  -38.5700
            24  X   F    33.1207  -38.5700
            25  X   F    35.9207  -38.5700
            26  X   F    34.5207  -39.9700
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   10  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
///
ENTRY       D05728                      Drug
NAME        Rilapladib (USAN)
FORMULA     C40H38F5N3O3S
EXACT_MASS  735.2554
MOL_WEIGHT  735.805
EFFICACY    Anti-atherosclerotic, Lipoprotein-associated phospholipase A2 (LP-PLA2) inhibitor
COMMENT     Treatment of atherosclerosis
TARGET      PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
DBLINKS     CAS: 412950-08-4
            PubChem: 47207389
            LigandBox: D05728
ATOM        52
            1   C8y C    20.2192  -19.0324
            2   C8x C    20.2192  -20.4373
            3   C8y C    21.4359  -21.1398
            4   C8y C    22.6526  -20.4373
            5   C8y C    22.6526  -19.0324
            6   N4y N    21.4359  -18.3299
            7   O5x O    21.4359  -22.5445
            8   C1b C    21.4359  -16.9252
            9   C5a C    22.6357  -16.2324
            10  N1c N    22.6359  -14.8179
            11  C1b C    23.8314  -14.1276
            12  O5a O    23.8270  -16.9203
            13  C1y C    21.3980  -14.1029
            14  C8y C    25.0205  -14.8141
            15  C8x C    25.0206  -16.2223
            16  C8x C    26.2372  -16.9247
            17  C8y C    27.4540  -16.2222
            18  C8x C    27.4539  -14.8140
            19  C8x C    26.2371  -14.1116
            20  C8y C    28.6713  -16.9250
            21  C8x C    28.6714  -18.3297
            22  C8x C    29.8880  -19.0322
            23  C8y C    31.1047  -18.3297
            24  C8x C    31.1047  -16.9250
            25  C8x C    29.8880  -16.2225
            26  C1d C    32.3236  -19.0334
            27  X   F    33.5241  -18.3401
            28  X   F    32.3237  -20.4371
            29  X   F    33.5234  -19.7260
            30  S2a S    19.0025  -18.3299
            31  C1b C    17.8028  -19.0228
            32  C8y C    16.6112  -18.3349
            33  C8x C    16.6111  -16.9252
            34  C8x C    15.3944  -16.2228
            35  C8x C    14.1777  -16.9255
            36  C8y C    14.1779  -18.3352
            37  C8y C    15.3947  -19.0375
            38  C1x C    21.3978  -12.6702
            39  C1x C    20.1853  -11.9704
            40  N1y N    18.9729  -12.6706
            41  C1x C    18.9732  -14.1033
            42  C1x C    20.1857  -14.8031
            43  C1b C    17.7579  -11.9693
            44  C1b C    16.5620  -12.6603
            45  O2a O    15.3747  -11.9751
            46  C1a C    14.1836  -12.6632
            47  C8x C    23.8651  -21.1373
            48  C8x C    25.0775  -20.4373
            49  C8x C    25.0775  -19.0324
            50  C8x C    23.8651  -18.3324
            51  X   F    15.3948  -20.4400
            52  X   F    12.9878  -19.0228
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   10  13 1
            14   11  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32    1  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   13  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   13  42 1
            47   40  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51    4  47 1
            52   47  48 2
            53   48  49 1
            54   49  50 2
            55    5  50 1
            56   37  51 1
            57   36  52 1
///
ENTRY       D05729                      Drug
NAME        Rimexolone (USP/INN);
            Vexol (TN)
FORMULA     C24H34O3
EXACT_MASS  370.2508
MOL_WEIGHT  370.525
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: H02AB12 S01BA13
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 49697-38-3
            PubChem: 47207390
            LigandBox: D05729
            NIKKAJI: J10.027G
ATOM        27
            1   C2x C    22.1941  -19.6507
            2   C5x C    22.1941  -21.0184
            3   C2x C    23.3786  -21.7023
            4   C2y C    24.5631  -21.0184
            5   C1z C    24.5631  -19.6507
            6   C2x C    23.3786  -18.9668
            7   C1x C    25.7477  -21.7023
            8   C1x C    26.9322  -21.0184
            9   C1y C    26.9322  -19.6507
            10  C1y C    25.7477  -18.9668
            11  C1y C    28.1167  -18.9668
            12  C1z C    28.1167  -17.5990
            13  C1x C    26.9322  -16.9151
            14  C1y C    25.7477  -17.5990
            15  C1x C    30.4858  -18.9668
            16  C1y C    30.4858  -17.5990
            17  C1z C    29.3013  -16.9151
            18  C5a C    29.3066  -15.1974
            19  C1a C    28.1211  -16.2312
            20  O1a O    24.5652  -16.9162
            21  C1a C    24.5649  -18.2829
            22  O5x O    21.0096  -21.7023
            23  O5a O    30.4937  -14.5181
            24  C1b C    28.1246  -14.5090
            25  C1a C    26.9292  -15.1928
            26  C1a C    30.5137  -16.2151
            27  C1a C    31.8858  -17.5290
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23   14  20 1 #Up
            24    5  21 1 #Up
            25    2  22 2
            26   18  23 2
            27   18  24 1
            28   24  25 1
            29   17  26 1 #Down
            30   16  27 1 #Down
///
ENTRY       D05730                      Drug
NAME        Rimiterol hydrobromide (USAN)
FORMULA     C12H17NO3. HBr
EXACT_MASS  303.047
MOL_WEIGHT  304.1802
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: R03AC05
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 31842-61-2
            PubChem: 47207391
            LigandBox: D05730
            NIKKAJI: J280.817J
ATOM        17
            1   C8y C    14.3500  -16.1700
            2   C8y C    14.3500  -14.7700
            3   C8x C    15.5400  -14.0700
            4   C8x C    16.7300  -14.7700
            5   C8y C    16.7300  -16.1700
            6   C8x C    15.5400  -16.8700
            7   O1a O    13.0900  -14.0700
            8   O1a O    13.0900  -16.8700
            9   C1c C    17.9900  -16.8700
            10  C1y C    19.1800  -16.2400
            11  O1a O    17.9900  -18.2700
            12  C1x C    19.1800  -14.7700
            13  C1x C    20.3700  -14.0700
            14  C1x C    21.6300  -14.7700
            15  C1x C    21.6300  -16.2400
            16  N1x N    20.3700  -16.9400
            17  X   Br   24.1500  -17.0100
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  16 1
///
ENTRY       D05731                      Drug
NAME        Rimonabant (JAN/USAN/INN);
            Acomplia (TN)
FORMULA     C22H21Cl3N4O
EXACT_MASS  462.0781
MOL_WEIGHT  463.7873
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01754  Cannabinoid receptor inverse agonist
REMARK      Same as: C14319
            ATC code: A08AX01
EFFICACY    Antiobesity, Smoking cessation adjunct, Cannabinoid receptor inverse agonist
COMMENT     Treatment of obesity
TARGET      CNR1 [HSA:1268] [KO:K04277]
INTERACTION  
DBLINKS     CAS: 168273-06-1
            PubChem: 47207392
            ChEBI: 34967
            PDB-CCD: AY6
            LigandBox: D05731
            NIKKAJI: J649.754C
ATOM        30
            1   N4y N    23.9424  -18.3039
            2   C8y C    23.9424  -19.6996
            3   C8y C    25.2684  -20.1184
            4   C8y C    26.1058  -19.0018
            5   N5x N    25.2684  -17.8851
            6   C8y C    22.8258  -20.5371
            7   C8y C    22.8258  -17.4664
            8   C8y C    20.3832  -16.0706
            9   C8x C    20.3832  -17.4664
            10  C8x C    21.5696  -18.1643
            11  C8y C    22.8258  -16.0706
            12  C8x C    21.5696  -15.3727
            13  C8x C    20.3832  -20.5371
            14  C8y C    20.3832  -21.9329
            15  C8x C    21.5696  -22.6308
            16  C8x C    22.8258  -21.9329
            17  C8x C    21.5696  -19.8392
            18  X   Cl   24.0287  -15.3628
            19  X   Cl   19.1715  -15.3776
            20  X   Cl   19.1715  -22.6259
            21  C1a C    25.6951  -21.4473
            22  C5a C    27.5016  -19.0018
            23  O5a O    28.1995  -20.2105
            24  N1b N    28.1995  -17.7930
            25  N1y N    29.6099  -17.7931
            26  C1x C    30.3042  -18.9958
            27  C1x C    31.7042  -18.9958
            28  C1x C    32.4043  -17.7834
            29  C1x C    31.7100  -16.5808
            30  C1x C    30.3100  -16.5807
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     1   7 1
            8     8   9 2
            9     9  10 1
            10   10   7 2
            11    7  11 1
            12   11  12 2
            13    8  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16   6 1
            18    6  17 2
            19   13  17 1
            20   11  18 1
            21    8  19 1
            22   14  20 1
            23    3  21 1
            24    4  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
///
ENTRY       D05732                      Drug
NAME        Rioprostil (USAN/INN)
FORMULA     C21H38O4
EXACT_MASS  354.277
MOL_WEIGHT  354.524
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01611  Prostaglandin E1 derivative
EFFICACY    Antisecretory (gastric acid), Prostaglandin E2 receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     CAS: 77287-05-9
            PubChem: 47207393
            LigandBox: D05732
            NIKKAJI: J138.368J
ATOM        25
            1   C1y C    19.4600  -21.8400
            2   C1y C    19.4600  -23.2400
            3   C5x C    18.1300  -21.4200
            4   C1b C    20.7200  -20.7900
            5   C1y C    18.1300  -23.7300
            6   C2b C    20.7200  -24.2900
            7   C1x C    17.3600  -22.6100
            8   O5x O    17.7100  -20.1600
            9   O1a O    17.7100  -24.9900
            10  C2b C    21.9100  -23.5900
            11  C1b C    23.1000  -24.2900
            12  C1d C    24.2900  -23.5900
            13  C1b C    25.4800  -24.2900
            14  C1b C    26.7400  -23.5900
            15  C1b C    27.9300  -24.2900
            16  C1a C    29.1200  -23.5900
            17  C1b C    21.9100  -21.4900
            18  C1b C    23.1000  -20.7900
            19  C1b C    24.2900  -21.4900
            20  C1b C    25.4800  -20.7900
            21  C1b C    26.6700  -21.4900
            22  C1b C    27.8600  -20.7900
            23  O1a O    29.1200  -21.4900
            24  O1a O    25.2700  -22.6100
            25  C1a C    23.3100  -22.6100
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1 #Down
            9     6  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   12  24 1
            25   12  25 1
///
ENTRY       D05733                      Drug
NAME        Ripazepam (USAN/INN)
FORMULA     C15H16N4O
EXACT_MASS  268.1324
MOL_WEIGHT  268.3137
REMARK      Same as: C19518
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 26308-28-1
            PubChem: 47207394
            ChEBI: 82529
            LigandBox: D05733
            NIKKAJI: J20.440D
ATOM        20
            1   C5x C    35.8400  -33.3900
            2   N1x N    34.5800  -32.7600
            3   C8y C    33.2500  -33.3200
            4   C8y C    32.9000  -34.6500
            5   C1x C    36.0500  -34.7900
            6   C2y C    33.7400  -35.7700
            7   N2x N    35.2100  -35.7700
            8   N4y N    31.5700  -34.6500
            9   N5x N    31.0100  -33.4600
            10  C8y C    32.1300  -32.5500
            11  C1b C    30.8000  -35.9800
            12  C1a C    29.4000  -35.9800
            13  C1a C    32.1300  -31.2200
            14  O5x O    36.9600  -32.4800
            15  C8y C    33.1100  -37.0300
            16  C8x C    33.8100  -38.2900
            17  C8x C    33.0400  -39.4800
            18  C8x C    31.6400  -39.4800
            19  C8x C    31.0100  -38.2200
            20  C8x C    31.7100  -37.0300
BOND        22
            1     3   4 2
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    8  11 1
            13   11  12 1
            14   10  13 1
            15    1  14 2
            16    6  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
///
ENTRY       D05734                      Drug
NAME        Rismorelin porcine (USAN)
FORMULA     C379H623N127O118
EXACT_MASS  8841.6653
MOL_WEIGHT  8846.782
EFFICACY    Growth hormone secretagogue receptor (GHSR) agonist
COMMENT     porcine growth hormone release-stimulating peptide
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 146706-68-5
            PubChem: 47207395
///
ENTRY       D05735                      Drug
NAME        Risocaine (USAN)
FORMULA     C10H13NO2
EXACT_MASS  179.0946
MOL_WEIGHT  179.2157
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 94-12-2
            PubChem: 47207396
            LigandBox: D05735
            NIKKAJI: J4.693K
ATOM        13
            1   C8x C    17.2200  -16.6600
            2   C8y C    17.2200  -15.2600
            3   C8x C    18.4100  -14.5600
            4   C8x C    19.6700  -15.2600
            5   C8y C    19.6700  -16.6600
            6   C8x C    18.4100  -17.3600
            7   N1a N    16.0300  -14.5600
            8   C7a C    20.8600  -17.3600
            9   O7a O    22.0500  -16.6600
            10  O6a O    20.8600  -18.7600
            11  C1b C    23.2400  -17.3600
            12  C1b C    24.4581  -16.6699
            13  C1a C    25.6395  -17.3650
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
///
ENTRY       D05736                      Drug
NAME        Risotilide hydrochloride (USAN)
FORMULA     C15H27N3O4S2. HCl
EXACT_MASS  413.121
MOL_WEIGHT  413.9835
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 116907-13-2
            PubChem: 47207397
            LigandBox: D05736
ATOM        25
            1   C8y C    19.8100  -15.1900
            2   S4a S    18.6200  -14.4900
            3   C8x C    19.8100  -16.5900
            4   C8x C    21.0000  -14.4900
            5   N1c N    17.4300  -15.1900
            6   O3c O    19.8100  -13.5100
            7   O3c O    17.3600  -13.5100
            8   C8x C    21.0000  -17.2900
            9   C8x C    22.1900  -15.1900
            10  C8y C    22.1900  -16.5900
            11  N1b N    23.3800  -17.2900
            12  C1b C    16.2400  -14.4900
            13  C1c C    17.4300  -16.5900
            14  C1a C    16.2400  -17.2900
            15  C1b C    15.0500  -15.1900
            16  C1a C    18.6200  -17.2900
            17  N1b N    13.8600  -14.4900
            18  C1c C    12.6700  -15.1900
            19  C1a C    11.4800  -14.4900
            20  C1a C    12.6700  -16.5900
            21  S4a S    24.5700  -16.5900
            22  C1a C    25.7600  -17.2900
            23  O3c O    23.5900  -15.6100
            24  O3c O    25.5500  -15.6100
            25  X   Cl   28.9100  -16.1700
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2
            12    5  12 1
            13    5  13 1
            14   13  14 1
            15   12  15 1
            16   13  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21   11  21 1
            22   21  22 1
            23   21  23 2
            24   21  24 2
///
ENTRY       D05737                      Drug
NAME        Ristianol phosphate (USAN)
FORMULA     C8H11NOS. H3PO4
EXACT_MASS  267.033
MOL_WEIGHT  267.2392
EFFICACY    Immunomodulator
DBLINKS     CAS: 78092-66-7
            PubChem: 47207398
            LigandBox: D05737
ATOM        16
            1   C8x C    14.7700  -17.0800
            2   C8x C    14.7700  -18.4800
            3   N5x N    15.9824  -19.1800
            4   C8x C    17.1949  -18.4800
            5   C8x C    17.1949  -17.0800
            6   C8y C    15.9824  -16.3800
            7   C1b C    15.9824  -14.9802
            8   S2a S    17.1780  -14.2898
            9   C1b C    18.3652  -14.9752
            10  C1b C    19.5566  -14.2872
            11  O1a O    20.7459  -14.9739
            12  P1b P    24.7529  -17.7022
            13  O1c O    26.0648  -17.7141
            14  O1c O    23.5239  -17.7141
            15  O1c O    24.8120  -19.1330
            16  O1c O    24.7882  -16.0756
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
///
ENTRY       D05738                      Drug
NAME        Ritanserin (USAN/INN);
            Tiserton (TN)
FORMULA     C27H25F2N3OS
EXACT_MASS  477.1686
MOL_WEIGHT  477.5687
EFFICACY    Antimigraine, Antipsychotic, Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
DBLINKS     CAS: 87051-43-2
            PubChem: 47207399
            ChEBI: 64195
            PDB-CCD: E2J
            LigandBox: D05738
            NIKKAJI: J23.318H
ATOM        34
            1   C2y C    29.8461  -16.1319
            2   C2c C    28.5896  -16.8300
            3   C8y C    27.4029  -16.1319
            4   C8y C    28.5896  -18.2261
            5   C8x C    26.2162  -16.8300
            6   C8x C    27.4029  -14.7358
            7   C8x C    27.3331  -18.9241
            8   C8x C    29.7763  -18.9241
            9   C8x C    24.9597  -16.1319
            10  C8x C    26.2162  -14.0377
            11  C8x C    27.3331  -20.3203
            12  C8x C    29.7763  -20.3203
            13  C8y C    24.9597  -14.7358
            14  C8y C    28.5896  -21.0183
            15  X   F    23.7730  -14.0377
            16  X   F    28.5896  -22.4144
            17  C1x C    29.8461  -14.7358
            18  C1x C    31.0328  -14.0377
            19  N1y N    32.2195  -14.7358
            20  C1x C    32.2193  -16.2017
            21  C1x C    31.0328  -16.8300
            22  C1b C    33.4760  -14.0377
            23  C1b C    34.6627  -14.7358
            24  C8y C    35.8494  -14.0377
            25  C8y C    35.8494  -12.6416
            26  N5x N    37.0361  -11.9436
            27  C8y C    38.2228  -12.6416
            28  N4y N    38.2228  -14.0377
            29  C8y C    37.0361  -14.7358
            30  C1a C    34.5929  -11.9436
            31  O5x O    37.0361  -16.1319
            32  S2x S    39.5491  -12.1530
            33  C8x C    40.3867  -13.2699
            34  C8x C    39.5491  -14.4566
BOND        38
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   10  13 1
            17   12  14 2
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   25  30 1
            34   29  31 2
            35   27  32 1
            36   32  33 1
            37   33  34 2
            38   28  34 1
///
ENTRY       D05739                      Drug
NAME        Rivoglitazone (USAN/INN)
FORMULA     C20H19N3O4S
EXACT_MASS  397.1096
MOL_WEIGHT  397.4476
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
            Treatment of type II diabetes mellitus
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 185428-18-6
            PubChem: 47207400
            PDB-CCD: 7VA
            LigandBox: D05739
            NIKKAJI: J2.639.094J
ATOM        28
            1   C8x C    28.2800  -12.8100
            2   C8y C    28.2800  -14.2100
            3   C8x C    29.4700  -14.9100
            4   C8x C    30.7300  -14.2100
            5   C8y C    30.7300  -12.8100
            6   C8x C    29.4700  -12.1100
            7   C1b C    31.9200  -12.1100
            8   C1y C    33.1100  -12.8100
            9   C5x C    33.1100  -14.2100
            10  N1x N    34.4400  -14.7000
            11  C5x C    35.2800  -13.5100
            12  S2x S    34.5100  -12.3900
            13  O5x O    36.6800  -13.5100
            14  O5x O    31.9900  -15.0500
            15  O2a O    27.0900  -14.9100
            16  C1b C    27.0900  -16.3100
            17  C8y C    25.9000  -17.0100
            18  C8y C    21.3500  -16.3100
            19  C8x C    21.3500  -17.7100
            20  C8x C    22.5400  -18.4100
            21  C8y C    23.8000  -17.7100
            22  C8y C    23.8000  -16.3100
            23  C8x C    22.5400  -15.6100
            24  N5x N    25.1300  -18.1300
            25  N4y N    25.1300  -15.8900
            26  C1a C    25.5854  -14.5661
            27  O2a O    20.1347  -15.6149
            28  C1a C    18.9463  -16.3077
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14   11  13 2
            15    9  14 2
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  17 2
            27   17  25 1
            28   22  25 1
            29   25  26 1
            30   18  27 1
            31   27  28 1
///
ENTRY       D05740                      Drug
NAME        Rizatriptan sulfate (USAN)
FORMULA     (C15H19N5)2. H2SO4. H2O
EXACT_MASS  654.306
MOL_WEIGHT  654.7835
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
REMARK      ATC code: N02CC04
            Chemical structure group: DG00838
            Product (DG00838): D00675<JP/US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 159776-67-7
            PubChem: 47207401
            LigandBox: D05740
ATOM        46
            1   S4a S    30.4731  -16.0606
            2   O1d O    30.4731  -14.6614
            3   O1d O    30.4731  -17.4598
            4   O1d O    29.0737  -16.0606
            5   O1d O    31.8722  -16.0606
            6   O0  O    31.0800  -19.1800
            7   C8y C    20.3700  -17.2200
            8   C8y C    20.3700  -18.6200
            9   C8y C    21.7000  -16.8000
            10  C8x C    19.1100  -16.5200
            11  N4x N    21.7000  -19.0400
            12  C8x C    19.1100  -19.3200
            13  C8x C    22.4700  -17.9200
            14  C8y C    17.9200  -17.2200
            15  C8x C    17.9200  -18.6200
            16  C1b C    16.7300  -16.5200
            17  N4y N    15.5400  -17.2200
            18  N5x N    15.5400  -18.6200
            19  C8x C    14.2100  -16.8000
            20  N5x N    13.3700  -17.9200
            21  C8x C    14.2100  -19.0400
            22  C1b C    21.7000  -15.4000
            23  C1b C    22.8900  -14.7000
            24  N1c N    24.0800  -15.4000
            25  C1a C    25.2700  -14.7000
            26  C1a C    24.0800  -16.8000
            27  C8y C    20.3700  -17.2200
            28  C8y C    20.3700  -18.6200
            29  N4x N    21.7000  -19.0400
            30  C8x C    22.4700  -17.9200
            31  C8y C    21.7000  -16.8000
            32  C1b C    21.7000  -15.4000
            33  C1b C    22.8900  -14.7000
            34  N1c N    24.0800  -15.4000
            35  C1a C    25.2700  -14.7000
            36  C1a C    24.0800  -16.8000
            37  C8x C    19.1100  -19.3200
            38  C8x C    17.9200  -18.6200
            39  C8y C    17.9200  -17.2200
            40  C8x C    19.1100  -16.5200
            41  C1b C    16.7300  -16.5200
            42  N4y N    15.5400  -17.2200
            43  N5x N    15.5400  -18.6200
            44  C8x C    14.2100  -19.0400
            45  N5x N    13.3700  -17.9200
            46  C8x C    14.2100  -16.8000
BOND        48
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9     8  12 2
            10    9  13 2
            11   10  14 1
            12   12  15 1
            13   11  13 1
            14   14  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   19  20 2
            20   20  21 1
            21   18  21 2
            22    9  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 1
            27   27  28 1
            28   27  31 1
            29   27  40 2
            30   28  29 1
            31   28  37 2
            32   31  30 2
            33   40  39 1
            34   37  38 1
            35   29  30 1
            36   39  38 2
            37   39  41 1
            38   41  42 1
            39   42  43 1
            40   42  46 1
            41   46  45 2
            42   45  44 1
            43   43  44 2
            44   31  32 1
            45   32  33 1
            46   33  34 1
            47   34  35 1
            48   34  36 1
BRACKET     1    12.7400  -20.4400   12.7400  -13.7900
            1    26.8800  -13.7900   26.8800  -20.4400
            1  2
  ORIGINAL  1    7   8  11  13   9  22  23  24  25  26  12  15  14  10  16  17
            1   18  21  20  19
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46
///
ENTRY       D05741                      Drug
NAME        Robenidine hydrochloride (USAN)
FORMULA     C15H13Cl2N5. HCl
EXACT_MASS  369.0315
MOL_WEIGHT  370.6642
REMARK      Chemical structure group: DG02902
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 25875-50-7
            PubChem: 47207402
            LigandBox: D05741
            NIKKAJI: J203.662B
ATOM        23
            1   C8x C    15.6100  -20.0900
            2   C8y C    15.6100  -21.4900
            3   C8x C    16.8224  -22.1900
            4   C8x C    18.0349  -21.4900
            5   C8y C    18.0349  -20.0900
            6   C8x C    16.8224  -19.3900
            7   X   Cl   14.3976  -22.1900
            8   C2b C    19.2660  -19.3790
            9   N2b N    20.4712  -20.0747
            10  N1b N    21.6535  -19.3919
            11  C2c C    22.8475  -20.0812
            12  N1b N    24.0354  -19.3952
            13  N2a N    22.8477  -21.4897
            14  N2b N    25.2265  -20.0829
            15  C2b C    26.4159  -19.3961
            16  C8y C    27.6062  -20.0834
            17  C8x C    27.6063  -21.4898
            18  C8x C    28.8188  -22.1897
            19  C8y C    30.0312  -21.4896
            20  C8x C    30.0311  -20.0832
            21  C8x C    28.8186  -19.3833
            22  X   Cl   31.2429  -22.1891
            23  X   Cl   28.9800  -24.7800
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
///
ENTRY       D05742                      Drug
NAME        Rocastine hydrochloride (USAN)
FORMULA     C13H19N3OS. HCl. H2O
EXACT_MASS  319.1121
MOL_WEIGHT  319.8507
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
EFFICACY    Antihistaminic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 99617-35-3
            PubChem: 47207403
            LigandBox: D05742
ATOM        20
            1   X   Cl   39.0600  -15.3300
            2   O0  O    39.5500  -16.9400
            3   C2y C    32.1300  -15.8200
            4   C8y C    31.2900  -14.7000
            5   C8y C    31.6400  -13.3700
            6   O2x O    32.9000  -12.8100
            7   N1y N    33.5300  -15.8200
            8   C1y C    34.1600  -13.4400
            9   C1x C    34.4400  -14.7700
            10  N5x N    30.5900  -12.3900
            11  C8x C    29.2600  -12.8100
            12  C8x C    28.9100  -14.1400
            13  C8x C    29.9600  -15.1200
            14  S0  S    31.5000  -17.0800
            15  C1a C    34.2300  -17.0324
            16  C1b C    35.2706  -12.5831
            17  C1b C    36.4919  -13.3009
            18  N1c N    37.7489  -12.5884
            19  C1a C    38.9466  -13.2928
            20  C1a C    37.7598  -11.2003
BOND        19
            1     5   6 1
            2     3   7 1
            3     6   8 1
            4     4   5 1
            5     7   9 1
            6     3   4 1
            7     8   9 1
            8     5  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12    4  13 2
            13    3  14 2
            14    7  15 1
            15    8  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
///
ENTRY       D05743                      Drug
NAME        Rodocaine (USAN)
FORMULA     C18H25ClN2O
EXACT_MASS  320.1655
MOL_WEIGHT  320.8569
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 38821-80-6
            PubChem: 47207404
            LigandBox: D05743
            NIKKAJI: J244.509C
ATOM        22
            1   C8x C    13.6500  -17.4300
            2   C8x C    13.6500  -18.8300
            3   C8y C    14.8624  -19.5300
            4   C8y C    16.0749  -18.8300
            5   C8y C    16.0749  -17.4300
            6   C8x C    14.8624  -16.7300
            7   C1a C    14.8624  -20.9298
            8   N1b N    17.3060  -19.5410
            9   X   Cl   17.3060  -16.7190
            10  C5a C    18.5111  -18.8453
            11  C1b C    19.6935  -19.5281
            12  O5a O    18.5116  -17.4304
            13  C1b C    20.8875  -18.8388
            14  N1y N    22.0754  -19.5248
            15  C1x C    22.0754  -20.9298
            16  C1x C    23.2878  -21.6298
            17  C1x C    24.5003  -20.9298
            18  C1y C    24.5003  -19.5248
            19  C1y C    23.2879  -18.8248
            20  C1x C    25.5407  -18.5880
            21  C1x C    24.9713  -17.3091
            22  C1x C    23.5790  -17.4554
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     5   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   19  22 1
///
ENTRY       D05744                      Drug
NAME        Roflumilast (JAN/USAN/INN);
            Daliresp (TN);
            Zoryve (TN)
FORMULA     C17H14Cl2F2N2O3
EXACT_MASS  402.035
MOL_WEIGHT  403.2075
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R03DX07
            Product: D05744<US>
EFFICACY    Antiasthmatic, Phosphodiesterase IV inhibitor
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
            Plaque psoriasis [DS:H01656]
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 162401-32-3
            PubChem: 47207405
            ChEBI: 47657
            PDB-CCD: ROF
            LigandBox: D05744
ATOM        26
            1   C8y C    14.2100  -18.7600
            2   C8y C    14.2100  -20.1600
            3   C8x C    15.4000  -20.8600
            4   C8y C    16.6600  -20.1600
            5   C8x C    16.6600  -18.7600
            6   C8x C    15.4000  -18.0600
            7   O2a O    13.0200  -18.0600
            8   O2a O    13.0200  -20.8600
            9   C1c C    13.0200  -16.6600
            10  X   F    11.8300  -15.9600
            11  X   F    14.2100  -15.9600
            12  C1b C    11.8300  -20.1600
            13  C1y C    10.6400  -20.8600
            14  C1x C     9.2400  -20.8600
            15  C1x C     9.9400  -22.0500
            16  C5a C    17.8666  -20.8700
            17  N1b N    19.0763  -20.1847
            18  O5a O    17.8551  -22.2600
            19  C8y C    20.2966  -20.9030
            20  C8y C    20.2844  -22.3299
            21  C8x C    21.4908  -23.0402
            22  N5x N    22.7792  -22.3506
            23  C8x C    22.7213  -20.9237
            24  C8y C    21.5149  -20.2134
            25  X   Cl   21.4564  -18.8305
            26  X   Cl   19.0779  -23.0129
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12    8  12 1
            13   12  13 1
            14   14  13 1
            15   13  15 1
            16   15  14 1
            17    4  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   24  25 1
            28   20  26 1
///
ENTRY       D05745                      Drug
NAME        Roflurane (USAN/INN)
FORMULA     C3H4BrF3O
EXACT_MASS  191.9398
MOL_WEIGHT  192.9625
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 679-90-3
            PubChem: 47207406
            LigandBox: D05745
            NIKKAJI: J7.092K
ATOM        8
            1   C1d C    25.2056  -18.6198
            2   C1c C    23.9986  -19.3196
            3   O2a O    26.4127  -19.3196
            4   X   F    25.2056  -17.2203
            5   X   F    25.1997  -20.0251
            6   X   F    22.7800  -18.6198
            7   X   Br   23.9986  -20.7191
            8   C1a C    27.6255  -18.6198
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
///
ENTRY       D05746                      Drug
NAME        Rogletimide (USAN/INN)
FORMULA     C12H14N2O2
EXACT_MASS  218.1055
MOL_WEIGHT  218.2518
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 121840-95-7
            PubChem: 47207407
            LigandBox: D05746
            NIKKAJI: J450.893I
ATOM        16
            1   C8x C    22.2600  -15.8200
            2   N5x N    22.2600  -14.4200
            3   C8x C    21.0700  -13.7200
            4   C8x C    19.8800  -14.4200
            5   C8y C    19.8800  -15.8200
            6   C8x C    21.0700  -16.5200
            7   C1z C    18.6200  -16.5200
            8   C5x C    17.4300  -15.8200
            9   N1x N    16.1700  -16.5200
            10  C5x C    16.1700  -17.9200
            11  C1x C    17.4300  -18.6200
            12  C1x C    18.6200  -17.9200
            13  C1b C    19.8100  -17.2200
            14  O5x O    17.4300  -14.4200
            15  O5x O    14.9800  -18.6200
            16  C1a C    21.2100  -17.2200
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    7  13 1
            15    8  14 2
            16   10  15 2
            17   13  16 1
///
ENTRY       D05747                      Drug
NAME        Roletamide (USAN/INN)
FORMULA     C16H19NO4
EXACT_MASS  289.1314
MOL_WEIGHT  289.3264
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 10078-46-3
            PubChem: 47207408
            LigandBox: D05747
            NIKKAJI: J8.978H
ATOM        21
            1   C8y C    31.0214  -18.2363
            2   C5a C    32.2345  -18.9298
            3   C8x C    29.8017  -18.9489
            4   C8x C    31.0214  -16.8242
            5   C2b C    33.4350  -18.2299
            6   C8y C    28.5888  -18.2363
            7   C8y C    29.8017  -16.1248
            8   C8y C    28.5888  -16.8242
            9   O2a O    27.3755  -18.9298
            10  O2a O    29.7955  -14.7317
            11  O2a O    27.3819  -16.1949
            12  C1a C    26.1753  -18.2234
            13  C1a C    31.0021  -14.0257
            14  C1a C    27.3819  -14.7317
            15  O5a O    32.1712  -20.3672
            16  C2b C    34.6440  -18.9216
            17  N1y N    35.8882  -18.1969
            18  C1x C    37.2006  -18.6184
            19  C2x C    38.0047  -17.4993
            20  C2x C    37.1887  -16.3888
            21  C1x C    35.8805  -16.8217
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    7   8 2
            15    2  15 2
            16    5  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   17  21 1
///
ENTRY       D05748                      Drug
NAME        Rolgamidine (USAN/INN)
FORMULA     C9H16N4O
EXACT_MASS  196.1324
MOL_WEIGHT  196.2495
EFFICACY    Antidiarrheal
DBLINKS     CAS: 66608-04-6
            PubChem: 47207409
            LigandBox: D05748
            NIKKAJI: J2.373.705A
ATOM        14
            1   C2x C    15.1200  -21.0700
            2   C2x C    16.5200  -21.0700
            3   C1y C    16.9526  -19.7385
            4   N1y N    15.8200  -18.9156
            5   C1y C    14.6874  -19.7385
            6   C1a C    13.3678  -19.3097
            7   C1a C    18.2722  -19.3097
            8   C1b C    15.8200  -17.5000
            9   C5a C    17.0324  -16.8000
            10  N1b N    18.2279  -17.4904
            11  O5a O    17.0325  -15.4002
            12  C2c C    19.4153  -16.8049
            13  N1a N    20.6065  -17.4929
            14  N2a N    19.4155  -15.4002
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Down
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D05749                      Drug
NAME        Rolicyprine (USAN/INN);
            Cypromin (TN)
FORMULA     C14H16N2O2
EXACT_MASS  244.1212
MOL_WEIGHT  244.289
EFFICACY    Antidepressant
DBLINKS     CAS: 2829-19-8
            PubChem: 47207410
            LigandBox: D05749
            NIKKAJI: J7.918I
ATOM        18
            1   C8x C    25.9841  -17.1712
            2   C8x C    25.9841  -18.5727
            3   C8x C    27.1753  -19.2734
            4   C8x C    28.4366  -18.5727
            5   C8y C    28.4366  -17.1712
            6   C8x C    27.1753  -16.4705
            7   C1y C    29.6279  -16.4705
            8   C1y C    31.0294  -16.4705
            9   C1x C    30.3286  -15.2792
            10  N1b N    32.2459  -17.1663
            11  C5a C    33.4356  -16.4728
            12  C1y C    34.6333  -17.1577
            13  O5a O    33.4299  -15.0691
            14  C1x C    34.6764  -18.5669
            15  C1x C    36.0314  -18.9614
            16  C5x C    36.8252  -17.7946
            17  N1x N    35.9608  -16.6790
            18  O5x O    38.2058  -17.7514
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9   7 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   16  18 2
///
ENTRY       D05750                      Drug
NAME        Rolodine (USAN)
FORMULA     C14H14N4
EXACT_MASS  238.1218
MOL_WEIGHT  238.2878
EFFICACY    Skeletal muscle relaxant
DBLINKS     CAS: 1866-43-9
            PubChem: 47207411
            LigandBox: D05750
            NIKKAJI: J9.534F
ATOM        18
            1   N5x N    14.5600  -19.5300
            2   C8y C    14.5600  -20.9300
            3   N5x N    15.7724  -21.6300
            4   C8y C    16.9849  -20.9300
            5   C8y C    16.9849  -19.5300
            6   C8y C    15.7724  -18.8300
            7   N4x N    18.3164  -21.3626
            8   C8x C    19.1393  -20.2300
            9   C8x C    18.3164  -19.0974
            10  N1b N    15.7724  -17.4302
            11  C1a C    13.3476  -21.6300
            12  C1b C    16.9680  -16.7398
            13  C8y C    16.9682  -15.3303
            14  C8x C    18.1595  -14.6424
            15  C8x C    18.1594  -13.2424
            16  C8x C    16.9469  -12.5425
            17  C8x C    15.7556  -13.2304
            18  C8x C    15.7557  -14.6304
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12    2  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
///
ENTRY       D05751                      Drug
NAME        Romazarit (USAN/INN)
FORMULA     C15H16ClNO4
EXACT_MASS  309.0768
MOL_WEIGHT  309.7448
EFFICACY    Anti-inflammatory, Antirheumatic
DBLINKS     CAS: 109543-76-2
            PubChem: 47207412
            LigandBox: D05751
ATOM        21
            1   C8x C     7.4900  -13.8600
            2   C8y C     7.4900  -15.2600
            3   C8x C     8.7024  -15.9600
            4   C8x C     9.9149  -15.2600
            5   C8y C     9.9149  -13.8600
            6   C8x C     8.7024  -13.1600
            7   X   Cl    6.2776  -15.9600
            8   C8y C    11.1460  -13.1490
            9   N5x N    11.1460  -11.7490
            10  O2x O    12.4775  -13.5816
            11  C8y C    13.3004  -12.4490
            12  C8y C    12.4775  -11.3164
            13  C1a C    12.9013  -10.0114
            14  C1b C    14.7000  -12.4490
            15  O2a O    15.4047  -13.6697
            16  C1d C    16.7999  -13.6696
            17  C6a C    17.4916  -14.8673
            18  C1a C    17.5083  -12.4424
            19  C1a C    18.1999  -13.6696
            20  O6a O    18.8997  -14.8672
            21  O6a O    16.8055  -16.0556
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13    9  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   17  20 1
            22   17  21 2
///
ENTRY       D05752                      Drug
NAME        Ronidazole (USAN)
FORMULA     C6H8N4O4
EXACT_MASS  200.0546
MOL_WEIGHT  200.1521
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 7681-76-7
            PubChem: 47207413
            ChEBI: 141154
            LigandBox: D05752
            NIKKAJI: J2.265I
ATOM        14
            1   N4y N    25.1183  -18.3228
            2   C8y C    24.7045  -19.5879
            3   C8y C    24.0340  -17.5301
            4   C1a C    26.1853  -17.6992
            5   C8x C    23.3753  -19.5879
            6   N2b N    25.4857  -20.6665 #+
            7   N5x N    22.9555  -18.3228
            8   C1b C    24.0340  -16.2009
            9   O3a O    26.6575  -21.8150
            10  O3a O    24.0282  -21.8207 #-
            11  O7a O    25.2413  -15.5037
            12  C7a C    25.2405  -14.0703
            13  O6a O    24.0499  -13.3834
            14  N1a N    26.4747  -13.3567
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     6   9 2
            9     6  10 1
            10    5   7 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   12  14 1
///
ENTRY       D05753                      Drug
NAME        Ronnel (USAN);
            Fenclofos (INN)
FORMULA     C8H8Cl3O3PS
EXACT_MASS  319.8997
MOL_WEIGHT  321.5451
REMARK      Same as: C18986
EFFICACY    Insecticide
COMMENT     Organophosphorus, Phosphorothioate
DBLINKS     CAS: 299-84-3
            PubChem: 47207414
            ChEBI: 82125
            LigandBox: D05753
            NIKKAJI: J8.628B
ATOM        16
            1   C8x C    30.1810  -34.2438
            2   C8y C    30.1810  -35.6449
            3   C8y C    31.3944  -36.3454
            4   C8x C    32.6078  -35.6449
            5   C8y C    32.6078  -34.2438
            6   C8y C    31.3944  -33.5433
            7   O2b O    33.8398  -33.5323
            8   P1a P    35.0460  -34.2285
            9   O2b O    36.2593  -34.9291
            10  S0  S    35.7316  -33.0400
            11  O2b O    34.3314  -35.4670
            12  C1a C    35.0739  -36.6120
            13  C1a C    37.4781  -34.2252
            14  X   Cl   28.9677  -36.3454
            15  X   Cl   31.3944  -37.7463
            16  X   Cl   31.3946  -32.1304
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 1
            12   11  12 1
            13    9  13 1
            14    2  14 1
            15    3  15 1
            16    6  16 1
///
ENTRY       D05754                      Drug
NAME        Ropitoin hydrochloride (USAN)
FORMULA     C30H33N3O3. HCl
EXACT_MASS  519.2289
MOL_WEIGHT  520.0623
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 56079-80-2
            PubChem: 47207415
            LigandBox: D05754
ATOM        37
            1   X   Cl   28.7000  -31.5000
            2   C1z C    36.2600  -25.4800
            3   N1x N    36.7500  -24.2200
            4   C5x C    35.6300  -23.4500
            5   N1y N    34.4400  -24.2200
            6   C5x C    34.9300  -25.4800
            7   O5x O    35.6300  -21.9800
            8   O5x O    34.1600  -26.6700
            9   C8y C    37.6600  -25.4800
            10  C8x C    38.3600  -26.7400
            11  C8x C    39.8300  -26.7400
            12  C8x C    40.5300  -25.5500
            13  C8x C    39.7600  -24.2900
            14  C8x C    38.3600  -24.2900
            15  C8y C    36.2600  -26.9500
            16  C8x C    35.0700  -27.5800
            17  C8x C    35.0700  -28.9800
            18  C8y C    36.3300  -29.7500
            19  C8x C    37.5200  -29.0500
            20  C8x C    37.5200  -27.6500
            21  O2a O    36.3300  -31.1500
            22  C1a C    35.1400  -31.8500
            23  C1b C    33.2500  -23.5200
            24  C1b C    32.0600  -24.2200
            25  C1b C    30.8700  -23.5200
            26  N1y N    29.6800  -24.2200
            27  C1x C    28.4900  -23.5200
            28  C1x C    27.2300  -24.2200
            29  C1y C    27.2300  -25.6200
            30  C1x C    28.4200  -26.3200
            31  C1x C    29.6800  -25.6200
            32  C8y C    26.0400  -26.3200
            33  C8x C    24.8500  -25.6200
            34  C8x C    23.5900  -26.3200
            35  C8x C    23.5900  -27.7200
            36  C8x C    24.7800  -28.4200
            37  C8x C    26.0400  -27.7200
BOND        40
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     4   7 2
            7     6   8 2
            8     2   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    2  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   23   5 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   26  31 1
            34   29  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
///
ENTRY       D05755                      Drug
NAME        Ropizine (USAN/INN)
FORMULA     C24H26N4
EXACT_MASS  370.2157
MOL_WEIGHT  370.49
EFFICACY    Anticonvulsant
DBLINKS     CAS: 3601-19-2
            PubChem: 47207416
            LigandBox: D05755
            NIKKAJI: J8.176K
ATOM        28
            1   C8x C     5.3200  -18.3400
            2   C8x C     5.3200  -19.7400
            3   C8x C     6.5324  -20.4400
            4   C8x C     7.7449  -19.7400
            5   C8y C     7.7449  -18.3400
            6   C8x C     6.5324  -17.6400
            7   C8x C    10.1697  -19.7400
            8   C8y C    10.1697  -18.3400
            9   C1c C     8.9573  -17.6400
            10  C8x C    11.3822  -20.4400
            11  C8x C    12.5946  -19.7400
            12  C8x C    12.5946  -18.3400
            13  C8x C    11.3822  -17.6400
            14  N1y N     8.9573  -16.2400
            15  C1x C    10.1718  -15.5388
            16  C1x C    10.1718  -14.1388
            17  N1y N     8.9593  -13.4388
            18  C1x C     7.7449  -14.1400
            19  C1x C     7.7449  -15.5400
            20  N2b N     8.9593  -12.0400
            21  C2b C    10.1723  -11.3397
            22  C8y C    11.3680  -12.0302
            23  N5x N    11.3681  -13.4397
            24  C8y C    12.5805  -14.1397
            25  C8x C    13.7929  -13.4397
            26  C8x C    13.7929  -12.0302
            27  C8x C    12.5804  -11.3302
            28  C1a C    12.5805  -15.5399
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   24  28 1
///
ENTRY       D05756                      Drug
NAME        Roquinimex (USAN/INN)
FORMULA     C18H16N2O3
EXACT_MASS  308.1161
MOL_WEIGHT  308.3312
REMARK      ATC code: L03AX02
EFFICACY    Angiogenesis inhibitor, Immunomodulator, Biological response modifier
DBLINKS     CAS: 84088-42-6
            PubChem: 47207417
            LigandBox: D05756
            NIKKAJI: J22.908C
ATOM        23
            1   C8x C    10.8500  -18.6900
            2   C8x C    10.8500  -20.0900
            3   C8x C    12.0624  -20.7900
            4   C8y C    13.2749  -20.0900
            5   C8y C    13.2749  -18.6900
            6   C8x C    12.0624  -17.9900
            7   N4y N    14.4873  -20.7900
            8   C8y C    15.6997  -20.0900
            9   C8y C    15.6997  -18.6900
            10  C8y C    14.4873  -17.9900
            11  C1a C    14.4873  -22.1900
            12  O5x O    16.8973  -20.7815
            13  C5a C    16.8973  -17.9985
            14  O1a O    14.4873  -16.5900
            15  N1c N    18.0856  -18.6845
            16  O5a O    16.8974  -16.5903
            17  C8y C    19.2764  -17.9969
            18  C1a C    18.0857  -20.0898
            19  C8x C    20.4660  -18.6837
            20  C8x C    21.6785  -17.9837
            21  C8x C    21.6785  -16.5837
            22  C8x C    20.4888  -15.8969
            23  C8x C    19.2764  -16.5969
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    8  12 2
            14    9  13 1
            15   10  14 1
            16   13  15 1
            17   13  16 2
            18   15  17 1
            19   15  18 1
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
///
ENTRY       D05757                      Drug
NAME        Rosaramicin (USAN/INN)
FORMULA     C31H51NO9
EXACT_MASS  581.3564
MOL_WEIGHT  581.7379
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01513
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 35834-26-5
            PubChem: 47207418
            ChEBI: 87084
            LigandBox: D05757
            NIKKAJI: J37.129G
ATOM        41
            1   C2x C    17.4300  -10.4300
            2   C2x C    17.4300  -11.8300
            3   C1x C    19.8800  -11.8300
            4   C1y C    19.8800  -10.4300
            5   C5x C    18.6200   -9.7300
            6   C1z C    16.2400  -12.5300
            7   C1y C    16.2400  -13.9300
            8   O6a O    17.4300  -14.6300
            9   C1a C    18.6200  -13.9300
            10  C1y C    19.8800  -14.6300
            11  C1y C    21.0700  -13.9300
            12  C1y C    21.0700  -12.5300
            13  C7x C    17.4300  -16.0300
            14  C1x C    18.6200  -16.7300
            15  C1y C    19.8800  -16.0300
            16  C1y C    14.9800  -14.6300
            17  C1y C    14.9800  -16.0300
            18  O7x O    16.2400  -16.7300
            19  C1b C    13.7900  -16.7300
            20  C1a C    12.6000  -16.0300
            21  C1a C    13.7900  -13.9300
            22  O2x O    14.9800  -13.2300
            23  C1a C    15.5400  -11.3400
            24  O5x O    18.6200   -8.3300
            25  C1a C    21.0700   -9.7300
            26  C1b C    22.2600  -11.8300
            27  C4a C    23.4500  -12.5300
            28  O4a O    24.6400  -11.8300
            29  O1a O    21.0700  -16.7300
            30  C1y C    22.1200  -19.8800
            31  O2a O    24.2200  -17.2900
            32  C1y C    19.6700  -19.8800
            33  C1x C    19.6700  -21.2800
            34  C1y C    20.8600  -21.9800
            35  C1y C    22.1200  -21.2800
            36  O2x O    20.8600  -19.1800
            37  N1c N    20.8428  -23.3799
            38  C1a C    18.4547  -19.1849
            39  O1a O    23.3266  -21.9900
            40  C1a C    19.6350  -24.0577
            41  C1a C    22.0593  -24.1023
BOND        43
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    3  12 1
            11    8  13 2
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15    7  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   17  19 1
            20   19  20 1
            21   16  21 1
            22    6  22 1
            23   22   7 1
            24    6  23 1
            25    5  24 2
            26    4  25 1
            27   12  26 1
            28   26  27 1
            29   27  28 2
            30   15  29 1
            31   30  31 1
            32   11  31 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  30 1
            37   30  36 1
            38   32  36 1
            39   34  37 1
            40   32  38 1
            41   35  39 1
            42   37  40 1
            43   37  41 1
///
ENTRY       D05758                      Drug
NAME        Rosaramicin butyrate (USAN)
FORMULA     C35H57NO10
EXACT_MASS  651.3982
MOL_WEIGHT  651.8278
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01513
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 55103-30-5
            PubChem: 47207419
            LigandBox: D05758
            NIKKAJI: J34.201G
ATOM        46
            1   C2x C    15.6100  -10.1500
            2   C2x C    15.6100  -11.5500
            3   C1x C    18.0600  -11.5500
            4   C1y C    18.0600  -10.1500
            5   C5x C    16.8000   -9.4500
            6   C1z C    14.4200  -12.2500
            7   C1y C    14.4200  -13.6500
            8   C1y C    18.0600  -14.3500
            9   C1y C    19.2500  -13.6500
            10  C1y C    19.2500  -12.2500
            11  C7x C    15.6100  -15.7500
            12  C1x C    16.8000  -16.4500
            13  C1y C    18.0600  -15.7500
            14  C1y C    13.1600  -14.3500
            15  C1y C    13.1600  -15.7500
            16  O7x O    14.4200  -16.4500
            17  C1b C    20.4400  -11.5500
            18  C4a C    21.6300  -12.2500
            19  O4a O    22.8200  -11.5500
            20  C1a C    19.2500   -9.4500
            21  O5x O    16.8000   -8.0500
            22  O2x O    13.1600  -12.9500
            23  C1a C    13.7200  -11.0600
            24  C1a C    11.9700  -13.6500
            25  C1b C    11.9700  -16.4500
            26  C1a C    10.7800  -15.7500
            27  O6a O    15.6100  -14.3500
            28  O1a O    19.2500  -16.4500
            29  C1a C    16.8700  -13.6500
            30  C1y C    20.4400  -20.0900
            31  O2a O    22.6800  -17.2900
            32  C1y C    17.9900  -20.0900
            33  C1x C    17.9900  -21.4900
            34  C1y C    19.1800  -22.1900
            35  C1y C    20.4400  -21.4900
            36  O2x O    19.1800  -19.3900
            37  N1c N    19.1628  -23.5899
            38  C1a C    17.9549  -24.2676
            39  C1a C    20.3792  -24.3124
            40  C1a C    16.7747  -19.3949
            41  O7a O    21.6466  -22.2000
            42  C7a C    22.8563  -21.5147
            43  C1b C    24.0766  -22.2330
            44  C1b C    25.2858  -21.5487
            45  O6a O    22.8676  -20.0902
            46  C1a C    26.4852  -22.2551
BOND        48
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     8   9 1
            8     9  10 1
            9     3  10 1
            10   11  12 1
            11   12  13 1
            12    8  13 1
            13    7  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   10  17 1
            18   17  18 1
            19   18  19 2
            20    4  20 1
            21    5  21 2
            22    6  22 1
            23   22   7 1
            24    6  23 1
            25   14  24 1
            26   15  25 1
            27   25  26 1
            28   11  27 2
            29   13  28 1
            30    8  29 1
            31   30  31 1
            32    9  31 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  30 1
            37   30  36 1
            38   32  36 1
            39   34  37 1
            40   37  38 1
            41   37  39 1
            42   32  40 1
            43   35  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   42  45 2
            48   44  46 1
///
ENTRY       D05759                      Drug
NAME        Rosaramicin propionate (USAN)
FORMULA     C34H55NO10
EXACT_MASS  637.3826
MOL_WEIGHT  637.8012
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01513
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 51481-64-2
            PubChem: 47207420
            LigandBox: D05759
            NIKKAJI: J34.160F
ATOM        45
            1   C2x C    16.3800  -10.8500
            2   C2x C    16.3800  -12.1800
            3   C1x C    18.6200  -12.1800
            4   C1y C    18.6200  -10.8500
            5   C5x C    17.4300  -10.2200
            6   C1z C    15.2600  -12.8100
            7   C1y C    15.2600  -14.0700
            8   O6a O    16.3800  -14.7000
            9   C1a C    17.4300  -14.0700
            10  C1y C    18.6200  -14.7000
            11  C1y C    19.7400  -14.0700
            12  C1y C    19.7400  -12.8100
            13  C7x C    16.3800  -16.0300
            14  C1x C    17.4300  -16.6600
            15  C1y C    18.6200  -16.0300
            16  C1y C    14.1400  -14.7000
            17  C1y C    14.1400  -16.0300
            18  O7x O    15.2600  -16.6600
            19  C1b C    13.0200  -16.6600
            20  C1a C    11.9000  -16.0300
            21  C1a C    13.0200  -14.0700
            22  O2x O    14.1400  -13.4400
            23  C1a C    14.6300  -11.6900
            24  O5x O    17.4300   -8.9600
            25  C1a C    19.7400  -10.2200
            26  C1b C    20.7900  -12.1800
            27  C4a C    21.9100  -12.8100
            28  O4a O    23.0300  -12.1800
            29  O1a O    19.7400  -16.6600
            30  C1y C    20.6500  -19.5300
            31  O2a O    22.6100  -17.1500
            32  C1y C    18.4100  -19.5300
            33  C1x C    18.4100  -20.8600
            34  C1y C    19.5300  -21.4900
            35  C1y C    20.6500  -20.8600
            36  O2x O    19.5300  -18.9000
            37  N1c N    19.5300  -22.7500
            38  C1a C    17.2900  -18.9000
            39  O7a O    21.7700  -21.4900
            40  C1a C    18.4100  -23.3800
            41  C1a C    20.6500  -23.4500
            42  C7a C    22.9745  -20.7765
            43  C1b C    24.1893  -21.4599
            44  O6a O    22.9589  -19.3900
            45  C1a C    25.4027  -20.7408
BOND        47
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    3  12 1
            11    8  13 2
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15    7  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   17  19 1
            20   19  20 1
            21   16  21 1
            22    6  22 1
            23   22   7 1
            24    6  23 1
            25    5  24 2
            26    4  25 1
            27   12  26 1
            28   26  27 1
            29   27  28 2
            30   15  29 1
            31   30  31 1
            32   11  31 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  30 1
            37   30  36 1
            38   32  36 1
            39   34  37 1
            40   32  38 1
            41   35  39 1
            42   37  40 1
            43   37  41 1
            44   39  42 1
            45   42  43 1
            46   42  44 2
            47   43  45 1
///
ENTRY       D05760                      Drug
NAME        Rosaramicin sodium phosphate (USAN)
FORMULA     C31H51NO9. H2PO4. Na
EXACT_MASS  701.3152
MOL_WEIGHT  701.715
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01513
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 60802-40-6
            PubChem: 47207421
            LigandBox: D05760
            NIKKAJI: J244.989G
ATOM        47
            1   P1b P    24.8229  -15.7422
            2   O1c O    26.1347  -15.7541 #-
            3   O1c O    23.5939  -15.7541
            4   O1c O    24.8820  -17.1730
            5   O1c O    24.8582  -14.1156
            6   Z   Na   27.9999  -15.8900 #+
            7   C2x C    13.7200  -10.8500
            8   C2x C    13.7200  -12.1800
            9   C1x C    15.9600  -12.1800
            10  C1y C    15.9600  -10.8500
            11  C5x C    14.7700  -10.2200
            12  C1z C    12.6000  -12.8100
            13  C1y C    12.6000  -14.0700
            14  O6a O    13.7200  -14.7000
            15  C1a C    14.7700  -14.0700
            16  C1y C    15.9600  -14.7000
            17  C1y C    17.0800  -14.0700
            18  C1y C    17.0800  -12.8100
            19  C7x C    13.7200  -16.0300
            20  C1x C    14.7700  -16.6600
            21  C1y C    15.9600  -16.0300
            22  C1y C    11.4800  -14.7000
            23  C1y C    11.4800  -16.0300
            24  O7x O    12.6000  -16.6600
            25  C1b C    10.3600  -16.6600
            26  C1a C     9.2400  -16.0300
            27  C1a C    10.3600  -14.0700
            28  O2x O    11.4800  -13.4400
            29  C1a C    11.9700  -11.6900
            30  O5x O    14.7700   -8.9600
            31  C1a C    17.0800  -10.2200
            32  C1b C    18.1300  -12.1800
            33  C4a C    19.2500  -12.8100
            34  O4a O    20.3700  -12.1800
            35  O1a O    17.0800  -16.6600
            36  C1y C    17.9900  -19.5300
            37  O2a O    19.9500  -17.1500
            38  C1y C    15.7500  -19.5300
            39  C1x C    15.7500  -20.8600
            40  C1y C    16.8700  -21.4900
            41  C1y C    17.9900  -20.8600
            42  O2x O    16.8700  -18.9000
            43  N1c N    16.8700  -22.7500
            44  C1a C    14.6300  -18.9000
            45  O1a O    19.1100  -21.4900
            46  C1a C    15.7500  -23.3800
            47  C1a C    17.9900  -23.4500
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     7   8 2
            6     9  10 1
            7    10  11 1
            8     7  11 1
            9     8  12 1
            10   12  13 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14    9  18 1
            15   14  19 2
            16   19  20 1
            17   20  21 1
            18   16  21 1
            19   13  22 1
            20   22  23 1
            21   23  24 1
            22   19  24 1
            23   23  25 1
            24   25  26 1
            25   22  27 1
            26   12  28 1
            27   28  13 1
            28   12  29 1
            29   11  30 2
            30   10  31 1
            31   18  32 1
            32   32  33 1
            33   33  34 2
            34   21  35 1
            35   36  37 1
            36   17  37 1
            37   38  39 1
            38   39  40 1
            39   40  41 1
            40   41  36 1
            41   36  42 1
            42   38  42 1
            43   40  43 1
            44   38  44 1
            45   41  45 1
            46   43  46 1
            47   43  47 1
///
ENTRY       D05761                      Drug
NAME        Rosaramicin stearate (USAN)
FORMULA     C31H51NO9. C18H36O2
EXACT_MASS  865.6279
MOL_WEIGHT  866.2152
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01513
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 51547-64-9
            PubChem: 47207422
            LigandBox: D05761
            NIKKAJI: J244.411I
ATOM        61
            1   C2x C     6.5800  -10.4300
            2   C2x C     6.5800  -11.8300
            3   C1x C     9.0300  -11.8300
            4   C1y C     9.0300  -10.4300
            5   C5x C     7.7700   -9.7300
            6   C1z C     5.3900  -12.5300
            7   C1y C     5.3900  -13.9300
            8   O6a O     6.5800  -14.6300
            9   C1a C     7.7700  -13.9300
            10  C1y C     9.0300  -14.6300
            11  C1y C    10.2200  -13.9300
            12  C1y C    10.2200  -12.5300
            13  C7x C     6.5800  -16.0300
            14  C1x C     7.7700  -16.7300
            15  C1y C     9.0300  -16.0300
            16  C1y C     4.1300  -14.6300
            17  C1y C     4.1300  -16.0300
            18  O7x O     5.3900  -16.7300
            19  C1b C     2.9400  -16.7300
            20  C1a C     1.7500  -16.0300
            21  C1a C     2.9400  -13.9300
            22  O2x O     4.1300  -13.2300
            23  C1a C     4.6900  -11.3400
            24  O5x O     7.7700   -8.3300
            25  C1a C    10.2200   -9.7300
            26  C1b C    11.4100  -11.8300
            27  C4a C    12.6000  -12.5300
            28  O4a O    13.7900  -11.8300
            29  O1a O    10.2200  -16.7300
            30  C1y C    11.2700  -19.8800
            31  O2a O    13.3700  -17.2900
            32  C1y C     8.8200  -19.8800
            33  C1x C     8.8200  -21.2800
            34  C1y C    10.0100  -21.9800
            35  C1y C    11.2700  -21.2800
            36  O2x O    10.0100  -19.1800
            37  N1c N    10.0100  -23.3800
            38  C1a C     7.6300  -19.1800
            39  O1a O    12.4600  -21.9800
            40  C1a C     8.7500  -24.0800
            41  C1a C    11.2000  -24.0800
            42  C6a C    17.4300  -17.1500
            43  C1b C    18.6424  -17.8500
            44  O6a O    16.2176  -17.8500
            45  C1b C    19.8379  -17.1596
            46  C1b C    21.0253  -17.8451
            47  C1b C    22.2165  -17.1571
            48  C1b C    23.4060  -17.8438
            49  C1b C    24.5961  -17.1565
            50  C1b C    25.7862  -17.8435
            51  C1b C    26.9760  -17.1563
            52  C1b C    28.1662  -17.8434
            53  C1b C    29.3560  -17.1562
            54  C1b C    30.5462  -17.8434
            55  C1b C    31.7360  -17.1562
            56  C1b C    32.9262  -17.8434
            57  C1b C    34.1160  -17.1562
            58  C1b C    35.3062  -17.8434
            59  C1b C    36.4960  -17.1562
            60  C1a C    37.6862  -17.8434
            61  O6a O    17.4300  -15.7500
BOND        62
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    3  12 1
            11    8  13 2
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15    7  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   17  19 1
            20   19  20 1
            21   16  21 1
            22    6  22 1
            23   22   7 1
            24    6  23 1
            25    5  24 2
            26    4  25 1
            27   12  26 1
            28   26  27 1
            29   27  28 2
            30   15  29 1
            31   30  31 1
            32   11  31 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  30 1
            37   30  36 1
            38   32  36 1
            39   34  37 1
            40   32  38 1
            41   35  39 1
            42   37  40 1
            43   37  41 1
            44   42  43 1
            45   42  44 1
            46   43  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   42  61 2
///
ENTRY       D05762                      Drug
NAME        Rose bengal sodium I 125 (USAN);
            Robengatope I-125 (TN)
FORMULA     C20H2Cl4I4O5. 2Na
EXACT_MASS  1007.4637
MOL_WEIGHT  1017.6363
REMARK      ATC code: S01JA02
            Chemical structure group: DG01147
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207423
            LigandBox: D05762
ATOM        35
            1   C8y C    23.0198  -20.7144
            2   C8y C    23.0198  -22.0976
            3   C8y C    24.2177  -22.7892
            4   C8y C    25.4157  -22.0976
            5   C8y C    25.4157  -20.7144
            6   C8x C    24.2177  -20.0228
            7   O2x O    26.6136  -22.7892
            8   C8y C    27.8114  -22.0976
            9   C8y C    27.8114  -20.7144
            10  C8y C    26.6136  -20.0228
            11  C8y C    29.0094  -22.7892
            12  C8y C    30.2073  -22.0976
            13  C8y C    30.2073  -20.7144
            14  C8x C    29.0094  -20.0228
            15  C8y C    26.6136  -17.9480
            16  C8y C    27.8135  -17.2552
            17  C8y C    27.8135  -15.8719
            18  C8y C    26.6155  -15.1803
            19  C8y C    25.4157  -15.8731
            20  C8y C    25.4157  -17.2564
            21  O1a O    21.8220  -22.7892 #-
            22  X   I    21.8220  -20.0228
            23  X   I    24.2177  -24.1723
            24  X   I    29.0094  -24.1722
            25  X   I    31.4092  -20.0205
            26  O5x O    31.4092  -22.7915
            27  X   Cl   24.2365  -17.9374
            28  X   Cl   24.2365  -15.1921
            29  X   Cl   26.6155  -13.7983
            30  X   Cl   28.9947  -15.1898
            31  C6a C    28.9957  -17.9379
            32  O6a O    30.1682  -17.2609 #-
            33  O6a O    28.9958  -19.3309
            34  Z   Na   19.5618  -22.7892 #+
            35  Z   Na   32.0108  -17.2564 #+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    2  21 1
            25    1  22 1
            26    3  23 1
            27   11  24 1
            28   13  25 1
            29   12  26 2
            30   20  27 1
            31   19  28 1
            32   18  29 1
            33   17  30 1
            34   16  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D05763                      Drug
NAME        Rose bengal sodium I 131 (USP);
            Robengatope I-131 (TN)
FORMULA     C20H2Cl4I4O5. 2Na
EXACT_MASS  1031.4697
MOL_WEIGHT  1017.6363
REMARK      ATC code: S01JA02
            Chemical structure group: DG01147
EFFICACY    Diagnostic aid (hepatic function determination), Radioactive agent
DBLINKS     CAS: 50291-21-9
            PubChem: 47207424
            LigandBox: D05763
ATOM        35
            1   C8y C    23.0198  -20.7144
            2   C8y C    23.0198  -22.0976
            3   C8y C    24.2177  -22.7892
            4   C8y C    25.4157  -22.0976
            5   C8y C    25.4157  -20.7144
            6   C8x C    24.2177  -20.0228
            7   O2x O    26.6136  -22.7892
            8   C8y C    27.8114  -22.0976
            9   C8y C    27.8114  -20.7144
            10  C8y C    26.6136  -20.0228
            11  C8y C    29.0094  -22.7892
            12  C8y C    30.2073  -22.0976
            13  C8y C    30.2073  -20.7144
            14  C8x C    29.0094  -20.0228
            15  C8y C    26.6136  -17.9480
            16  C8y C    27.8135  -17.2552
            17  C8y C    27.8135  -15.8719
            18  C8y C    26.6155  -15.1803
            19  C8y C    25.4157  -15.8731
            20  C8y C    25.4157  -17.2564
            21  O1a O    21.8220  -22.7892 #-
            22  X   I    21.8220  -20.0228
            23  X   I    24.2177  -24.1723
            24  X   I    29.0094  -24.1722
            25  X   I    31.4092  -20.0205
            26  O5x O    31.4092  -22.7915
            27  X   Cl   24.2365  -17.9374
            28  X   Cl   24.2365  -15.1921
            29  X   Cl   26.6155  -13.7983
            30  X   Cl   28.9947  -15.1898
            31  C6a C    28.9957  -17.9379
            32  O6a O    30.1682  -17.2609 #-
            33  O6a O    28.9958  -19.3309
            34  Z   Na   19.5618  -22.7892 #+
            35  Z   Na   32.0108  -17.2564 #+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    2  21 1
            25    1  22 1
            26    3  23 1
            27   11  24 1
            28   13  25 1
            29   12  26 2
            30   20  27 1
            31   19  28 1
            32   18  29 1
            33   17  30 1
            34   16  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D05764            Crude     Drug
NAME        Rose oil (NF);
            Rose oil (TN)
REMARK      Therapeutic category: 7149
            Product: D05764<JP>
EFFICACY    Pharmaceutic aid (perfume)
COMMENT     Rosaceae (rose family) fresh flower of rose
            Obtained by steam distillation
            Major component: Citronellol [CPD:C09849 C11386]
DBLINKS     CAS: 8007-01-0
            PubChem: 47207425
///
ENTRY       D05765                      Drug
NAME        Rose water, strong (NF);
            Rose water , stronger (NF)
EFFICACY    Pharmaceutic aid (perfume)
DBLINKS     CAS: 8030-26-0
            PubChem: 47207426
///
ENTRY       D05766                      Drug
NAME        Rostaporfin (USAN/INN)
FORMULA     C37H42Cl2N4O2Sn
EXACT_MASS  764.1707
MOL_WEIGHT  764.371
EFFICACY    Aging-related macular degeneration therapeutic agent, Antineoplastic, Photosensitizer
COMMENT     Age related macular degeneration and other ophthalmic indications
DBLINKS     CAS: 284041-10-7
            PubChem: 47207427
ATOM        46
            1   Z   Sn   31.8250  -20.0430
            2   C8y C    30.7378  -17.4610
            3   N5x N    30.7378  -18.8199
            4   N4y N    33.1161  -18.8199
            5   C8y C    33.1161  -17.4610
            6   C8y C    31.9610  -16.7815
            7   N5x N    33.1161  -21.1982
            8   C8y C    34.4750  -21.1982
            9   C8x C    35.2225  -20.0430
            10  C8y C    34.4750  -18.8199
            11  C8y C    29.3789  -18.8199
            12  C8x C    28.6994  -20.0430
            13  C8y C    29.3789  -21.1982
            14  N4y N    30.7378  -21.1982
            15  C8y C    30.7378  -22.5571
            16  C8x C    31.9610  -23.3046
            17  C8y C    33.1161  -22.5571
            18  C8y C    28.6994  -17.6648
            19  C8y C    29.5827  -16.7815
            20  C1z C    34.3392  -16.7815
            21  C1y C    35.2225  -17.6648
            22  C8y C    28.6994  -22.4213
            23  C8y C    29.5827  -23.3046
            24  C8y C    34.3392  -23.3046
            25  C8y C    35.2225  -22.4213
            26  C1a C    27.3403  -22.5571
            27  C1b C    29.3789  -24.6637
            28  C1a C    28.1557  -25.1392
            29  C1a C    34.5430  -24.6637
            30  C1b C    36.3776  -23.1008
            31  C1b C    27.3403  -17.4610
            32  C1a C    26.5249  -18.5482
            33  C1a C    29.3789  -15.4224
            34  C2y C    33.9239  -15.3436
            35  C2x C    32.3182  -15.3369
            36  C1b C    35.3056  -15.6830
            37  C7a C    34.2832  -14.0419
            38  O7a O    35.5959  -13.6901
            39  C1b C    35.9476  -12.3775
            40  C1a C    37.2603  -12.0256
            41  O6a O    33.3308  -13.0824
            42  C1a C    36.8222  -15.7389
            43  C1a C    36.5815  -17.6648
            44  X   Cl   31.8250  -18.0045
            45  C1a C    36.7804  -24.4320
            46  X   Cl   31.8250  -22.1430
BOND        52
            1     2   3 2
            2     4   5 1
            3     5   6 2
            4     2   6 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8     4  10 1
            9     3  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 2
            16   17   7 1
            17   11  18 1
            18    2  19 1
            19   19  18 2
            20    5  20 1
            21   10  21 1
            22   20  21 1
            23   13  22 2
            24   15  23 2
            25   22  23 1
            26   17  24 1
            27    8  25 1
            28   25  24 2
            29   22  26 1
            30   23  27 1
            31   27  28 1
            32   24  29 1
            33   25  30 1
            34   18  31 1
            35   31  32 1
            36   19  33 1
            37   20  34 1
            38   34  35 2
            39    6  35 1
            40   20  36 1 #Down
            41   34  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   37  41 2
            46   36  42 1
            47   21  43 1 #Down
            48    1  14 1
            49    1   4 1
            50    1  44 1 #Up
            51   30  45 1
            52    1  46 1 #Down
///
ENTRY       D05767                      Drug
NAME        Rotigaptide (USAN)
FORMULA     C28H39N7O9
EXACT_MASS  617.2809
MOL_WEIGHT  617.6508
EFFICACY    Antiarrhythmic
COMMENT     Treatment of ventricular tachycardia or ventricular fibrillation
DBLINKS     CAS: 355151-12-1
            PubChem: 47207428
            NIKKAJI: J2.665.733D
ATOM        44
            1   C5a C    21.0000  -24.1500
            2   C1y C    22.1900  -24.8500
            3   N1y N    19.8100  -24.8500
            4   O5a O    21.0000  -22.7500
            5   C1x C    22.6100  -26.1800
            6   C1x C    24.0100  -26.1800
            7   C1x C    24.5000  -24.8500
            8   N1y N    23.3100  -24.0100
            9   C1y C    18.6900  -24.0100
            10  C1x C    17.5700  -24.7800
            11  C1y C    17.9200  -26.1100
            12  C1x C    19.3200  -26.1100
            13  O1a O    17.0800  -27.2300
            14  C5a C    18.7600  -22.6100
            15  C5a C    23.3100  -22.6100
            16  O5a O    22.1200  -21.9100
            17  C1c C    24.5000  -21.9100
            18  O5a O    20.0200  -21.9800
            19  N1b N    17.5700  -21.8400
            20  C1b C    25.6900  -22.6100
            21  C8y C    26.8800  -21.9100
            22  C8x C    28.0700  -22.6100
            23  C8x C    29.3300  -21.9100
            24  C8y C    29.3300  -20.5100
            25  C8x C    28.1400  -19.8100
            26  C8x C    26.8800  -20.5100
            27  N1b N    24.5000  -20.5100
            28  C5a C    23.3100  -19.8100
            29  O5a O    22.1200  -20.5100
            30  C1a C    23.3100  -18.4100
            31  O1a O    30.5200  -19.8100
            32  C1b C    16.3100  -22.5400
            33  C5a C    15.1200  -21.7700
            34  N1b N    13.8600  -22.4000
            35  O5a O    15.1200  -20.3700
            36  C1c C    12.6700  -21.6300
            37  C5a C    11.4100  -22.3300
            38  C1a C    12.6700  -20.2300
            39  N1b N    10.2200  -21.5600
            40  O5a O    11.4100  -23.7300
            41  C1b C     8.9600  -22.1900
            42  C5a C     7.7700  -21.4200
            43  N1a N     6.5100  -22.1200
            44  O5a O     7.7700  -20.0200
BOND        46
            1     2   1 1 #Down
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    3  12 1
            14   11  13 1 #Up
            15    9  14 1 #Down
            16    8  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 2
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   17  27 1 #Down
            30   27  28 1
            31   28  29 2
            32   28  30 1
            33   24  31 1
            34   19  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   34  36 1
            39   36  37 1
            40   36  38 1 #Up
            41   37  39 1
            42   37  40 2
            43   39  41 1
            44   41  42 1
            45   42  43 1
            46   42  44 2
///
ENTRY       D05768                      Drug
NAME        Rotigotine (JAN/USAN/INN);
            Neupro (TN)
FORMULA     C19H25NOS
EXACT_MASS  315.1657
MOL_WEIGHT  315.4729
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG02971  SULT substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03187  UGT2B15 substrate
REMARK      Therapeutic category: 1169 1190
            ATC code: N04BC09
            Product: D05768<JP/US>
EFFICACY    Antiparkinsonian, Dopamine D2 receptor agonist
  DISEASE   Parkinson disease [DS:H00057]
            Restless legs syndrome [DS:H01597]
COMMENT     Treatment of early and advanced Parkinson's disease and restless legs syndrome
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: SULT [HSA:6817 6799 6818 6783], UGT1A9 [HSA:54600], UGT2B15 [HSA:7366], CYP2C19 [HSA:1557], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 99755-59-6
            PubChem: 47207429
            LigandBox: D05768
            NIKKAJI: J285.097D
ATOM        22
            1   C8x C    26.0995  -16.8025
            2   C8x C    26.0995  -18.2078
            3   C8y C    27.3165  -18.9104
            4   C8y C    28.5336  -18.2078
            5   C8y C    28.5336  -16.8025
            6   C8x C    27.3165  -16.0998
            7   C1x C    29.7506  -18.9104
            8   C1x C    30.9676  -18.2078
            9   C1y C    30.9676  -16.8025
            10  C1x C    29.7506  -16.0998
            11  N1c N    32.1697  -16.1083
            12  O1a O    27.3165  -20.3155
            13  C1b C    33.3625  -16.7970
            14  C1b C    32.1698  -14.6948
            15  C1b C    33.3662  -14.0039
            16  C1a C    34.5560  -14.6908
            17  C1b C    34.5578  -16.1067
            18  C8y C    35.7519  -16.7961
            19  C8x C    35.8030  -18.2026
            20  C8x C    37.1574  -18.5894
            21  C8x C    37.9438  -17.4208
            22  S2x S    37.0754  -16.3117
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Up
            13    3  12 1
            14   11  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 1
///
ENTRY       D05769                      Drug
NAME        Rotoxamine (USAN/INN)
FORMULA     C16H19ClN2O
EXACT_MASS  290.1186
MOL_WEIGHT  290.7879
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 5560-77-0
            PubChem: 47207430
            ChEBI: 59329
            LigandBox: D05769
            NIKKAJI: J7.994D
ATOM        20
            1   C8x C    29.2199  -21.0957
            2   C8x C    29.2199  -22.4975
            3   C8x C    28.0284  -23.1985
            4   C8x C    26.7667  -22.4975
            5   C8y C    26.7667  -21.0957
            6   N5x N    28.0284  -20.3948
            7   C8x C    24.3836  -22.4975
            8   C8y C    24.3836  -21.0957
            9   C1c C    25.5752  -20.3948
            10  C8x C    23.1220  -23.1985
            11  C8y C    21.9304  -22.4975
            12  C8x C    21.9304  -21.0957
            13  C8x C    23.1220  -20.3948
            14  X   Cl   20.7389  -23.1985
            15  O2a O    25.5752  -18.9930
            16  C1b C    26.7892  -18.2921
            17  C1b C    27.9862  -18.9834
            18  N1c N    29.1752  -18.2970
            19  C1a C    30.3679  -18.9859
            20  C1a C    29.1754  -16.8904
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16    9  15 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       D05770                      Drug
NAME        Roxadimate (USAN/INN)
FORMULA     C15H23NO4
EXACT_MASS  281.1627
MOL_WEIGHT  281.3474
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 58882-17-0
            PubChem: 47207431
            LigandBox: D05770
            NIKKAJI: J180.566E
ATOM        20
            1   C8x C    14.3500  -17.0100
            2   C8y C    14.3500  -18.4100
            3   C8x C    15.5624  -19.1100
            4   C8x C    16.7749  -18.4100
            5   C8y C    16.7749  -17.0100
            6   C8x C    15.5624  -16.3100
            7   C7a C    18.0060  -16.2990
            8   O7a O    19.2112  -16.9947
            9   O6a O    18.0057  -14.9101
            10  N1c N    13.1376  -19.1100
            11  C1b C    11.9421  -18.4196
            12  C1b C    13.1375  -20.5098
            13  C1c C    10.7547  -19.1051
            14  C1a C     9.5635  -18.4171
            15  O1a O    10.7545  -20.5098
            16  C1c C    14.3668  -21.2197
            17  O1a O    15.5708  -20.5246
            18  C1a C    14.3666  -22.6099
            19  C1b C    20.3935  -16.3119
            20  C1a C    21.5875  -17.0012
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 1
            16   12  16 1
            17   16  17 1
            18   16  18 1
            19    8  19 1
            20   19  20 1
///
ENTRY       D05771                      Drug
NAME        Roxarsone (USP/INN)
FORMULA     C6H6AsNO6
EXACT_MASS  262.9411
MOL_WEIGHT  263.0365
EFFICACY    Antibacterial
DBLINKS     CAS: 121-19-7
            PubChem: 47207432
            NIKKAJI: J5.334A
ATOM        14
            1   C8y C    25.7364  -18.2447
            2   C8x C    26.9365  -17.5516
            3   Z   As   24.5249  -17.5516
            4   C8x C    25.7307  -19.6487
            5   C8y C    28.1537  -18.2447
            6   C8x C    26.9365  -20.3535
            7   C8y C    28.1537  -19.6487
            8   N2b N    29.3654  -17.5516 #+
            9   O1a O    29.3713  -20.3476
            10  O3a O    29.3713  -16.1477
            11  O3a O    30.5770  -18.2390 #-
            12  O1a O    23.3125  -16.8516
            13  O1a O    23.8134  -18.7901
            14  O0  O    25.2082  -16.3623
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 2
            6     5   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    6   7 1
            12    3  12 1
            13    3  13 1
            14    3  14 2
///
ENTRY       D05772                      Drug
NAME        Roxifiban acetate (USAN)
FORMULA     C21H29N5O6. C2H4O2
EXACT_MASS  507.2329
MOL_WEIGHT  507.5368
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
EFFICACY    Antithrombotic, Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Fibrinogen receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 176022-59-6
            PubChem: 47207433
            LigandBox: D05772
ATOM        36
            1   C6a C    38.5280  -21.9938
            2   C1a C    39.7888  -22.6943
            3   O6a O    37.3371  -22.6943
            4   O6a O    38.5280  -20.5928
            5   N1a N    17.7888  -16.4628
            6   C2c C    18.9796  -15.7623
            7   C8y C    20.2405  -16.4628
            8   N2a N    18.9796  -14.3614
            9   C8x C    20.2405  -17.8638
            10  C8x C    21.4314  -18.5643
            11  C8y C    22.6222  -17.8638
            12  C8x C    22.6222  -16.4628
            13  C8x C    21.4314  -15.7623
            14  C2y C    23.8130  -18.5643
            15  N2x N    24.2333  -19.8952
            16  O2x O    25.6343  -19.8952
            17  C1y C    26.0546  -18.5643
            18  C1x C    24.9338  -17.7237
            19  C1b C    27.2678  -17.8638
            20  C5a C    28.4812  -18.5643
            21  N1b N    29.6944  -17.8638
            22  C1b C    30.9077  -18.5643
            23  C1c C    32.1210  -17.8638
            24  N1b N    33.3343  -18.5643
            25  C7a C    34.5475  -17.8638
            26  O7a O    35.7609  -18.5643
            27  C1b C    36.9741  -17.8638
            28  C1b C    38.1875  -18.5643
            29  C1b C    39.4007  -17.8638
            30  O5a O    28.4812  -19.9651
            31  C7a C    32.1210  -16.4631
            32  O7a O    33.3551  -15.7503
            33  O6a O    30.9286  -15.7745
            34  C1a C    33.3551  -14.3494
            35  O6a O    34.5475  -16.4629
            36  C1a C    40.6387  -18.5789
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     7   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    7  13 1
            13   11  14 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  14 1
            18   15  14 2
            19   17  19 1 #Down
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   20  30 2
            31   23  31 1 #Up
            32   31  32 1
            33   31  33 2
            34   32  34 1
            35   25  35 2
            36   29  36 1
///
ENTRY       D05773                      Drug
NAME        Rubidium chloride Rb 82 (USP);
            Cardiogen-82 (TN)
FORMULA     RbCl
EXACT_MASS  116.8871
MOL_WEIGHT  120.9208
REMARK      ATC code: V09GX04
            Product: D05773<US>
EFFICACY    Diagnostic aid (cardiac disease), Radioactive agent
DBLINKS     CAS: 132486-03-4
            PubChem: 47207434
ATOM        2
            1   Z   Rb   14.3500  -13.2300
            2   X   Cl   16.5900  -13.2300
BOND        1
            1     1   2 1
///
ENTRY       D05774                      Drug
NAME        Rubidium chloride Rb 86 (USAN)
FORMULA     RbCl
EXACT_MASS  120.88
MOL_WEIGHT  120.9208
EFFICACY    Radioactive agent
DBLINKS     CAS: 21031-72-1
            PubChem: 47207435
ATOM        2
            1   Z   Rb   24.3687  -18.9787
            2   X   Cl   26.4687  -18.9787
BOND        1
            1     1   2 1
///
ENTRY       D05775                      Drug
NAME        Rufinamide (JAN/USP/INN);
            Banzel (TN)
FORMULA     C10H8F2N4O
EXACT_MASS  238.0666
MOL_WEIGHT  238.1935
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02034  Carboxamide antiepileptic
            Metabolizing enzyme substrate
             DG02970  CES substrate
REMARK      Therapeutic category: 1139
            ATC code: N03AF03
            Product: D05775<JP/US>
EFFICACY    Antiepileptic
  DISEASE   Lennox-Gastaut syndrome [DS:H01813]
COMMENT     Carboxamide derivative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223]
INTERACTION  
DBLINKS     CAS: 106308-44-5
            PubChem: 47207436
            LigandBox: D05775
            NIKKAJI: J575.180B
ATOM        17
            1   C8x C    27.5379  -17.1661
            2   C8x C    27.5379  -18.5624
            3   C8x C    28.7471  -19.2605
            4   C8y C    29.9564  -18.5624
            5   C8y C    29.9564  -17.1661
            6   C8y C    28.7471  -16.4679
            7   X   F    28.7471  -15.0718
            8   X   F    31.1843  -19.2715
            9   C1b C    31.1843  -16.4570
            10  N4y N    32.3863  -17.1508
            11  N5x N    32.4321  -18.5562
            12  N5x N    33.7844  -18.9475
            13  C8y C    34.5745  -17.7822
            14  C8x C    33.7104  -16.6707
            15  C5a C    35.9312  -17.8076
            16  N1a N    36.5583  -19.0940
            17  O5a O    36.6991  -16.6707
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   13  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D05776                      Drug
NAME        Rupintrivir (USAN/INN)
FORMULA     C31H39FN4O7
EXACT_MASS  598.2803
MOL_WEIGHT  598.6624
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of the common cold (human rhinovirus 3C protease inhibitor)
TARGET      Human rhinovirus 3C protease
DBLINKS     CAS: 223537-30-2
            PubChem: 47207437
            LigandBox: D05776
ATOM        43
            1   C8y C    25.4021  -17.4781
            2   C5a C    26.5946  -16.7766
            3   N1b N    27.8574  -17.4781
            4   C1c C    29.0500  -16.7766
            5   C5a C    30.2426  -17.4781
            6   C1b C    31.5053  -16.7766
            7   C1c C    32.6979  -17.4781
            8   C5a C    33.8905  -16.7766
            9   C8x C    25.4113  -18.8891
            10  C8y C    24.0466  -19.3192
            11  O2x O    23.2208  -18.2090
            12  N5x N    24.0839  -17.0571
            13  C1a C    23.6246  -20.6350
            14  O5a O    26.5946  -15.3736
            15  C1c C    29.0500  -15.3736
            16  C1a C    30.2426  -14.6720
            17  C1a C    27.8574  -14.6720
            18  O5a O    30.2426  -18.8812
            19  C1b C    32.6979  -18.8812
            20  C8y C    33.8905  -19.5827
            21  N1b N    35.0831  -17.4781
            22  O5a O    33.8905  -15.3736
            23  C1c C    36.2757  -16.7766
            24  C1b C    37.4683  -17.4781
            25  C1y C    38.6609  -16.7766
            26  C1x C    39.1008  -15.4404
            27  C1x C    40.5314  -15.4645
            28  N1x N    40.9634  -16.7789
            29  C5x C    39.8486  -17.6133
            30  C2b C    36.2757  -15.3736
            31  C2b C    37.4683  -14.6720
            32  C7a C    37.4683  -13.2690
            33  O6a O    36.2757  -12.5674
            34  O7a O    38.6609  -12.5674
            35  C1b C    39.8535  -13.2690
            36  C1a C    41.0461  -12.5674
            37  C8x C    35.0831  -18.8812
            38  C8x C    36.3459  -19.5827
            39  C8y C    36.3459  -20.9858
            40  C8x C    35.1533  -21.6873
            41  C8x C    33.8905  -20.9858
            42  X   F    37.5385  -21.6873
            43  O5x O    39.8245  -19.0440
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12    1  12 2
            13   10  13 1
            14    2  14 2
            15    4  15 1 #Up
            16   15  16 1
            17   15  17 1
            18    5  18 2
            19    7  19 1 #Down
            20   19  20 1
            21    8  21 1
            22    8  22 2
            23   21  23 1
            24   23  24 1
            25   25  24 1 #Down
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   23  30 1 #Down
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   32  34 1
            36   34  35 1
            37   35  36 1
            38   20  37 2
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   20  41 1
            44   39  42 1
            45   29  43 2
///
ENTRY       D05777                      Drug
NAME        Ruplizumab (USAN/INN)
EFFICACY    Antithrombocytopenia, Immunosuppressant, Anti-CD154 antibody, Anti-CD40 ligand antibody
COMMENT     Monoclonal antibody
            Treatment of immune thrombocytopenic purpura and systemic lupus erythematosus
TARGET      TNFSF5 (CD154) [HSA:959] [KO:K03161]
DBLINKS     CAS: 220651-94-5
            PubChem: 47207438
///
ENTRY       D05778                      Drug
NAME        Rutamycin (USAN/INN)
FORMULA     C44H72O11
EXACT_MASS  776.5075
MOL_WEIGHT  777.0359
REMARK      Same as: C11314
EFFICACY    Antifungal
DBLINKS     CAS: 1404-59-7
            PubChem: 47207439
            ChEBI: 7753
            LigandBox: D05778
            NIKKAJI: J14.347B
ATOM        55
            1   C1y C    24.2313  -28.8523
            2   C1b C    25.4220  -29.5527
            3   C1c C    26.8929  -28.8523
            4   O1a O    26.8929  -27.4515
            5   C1x C    21.8500  -27.4515
            6   C1x C    21.8500  -28.8523
            7   C1y C    23.0407  -29.5527
            8   O2x O    24.2313  -27.4515
            9   C1z C    23.0407  -26.7511
            10  C1b C    18.3480  -18.4163
            11  C1c C    19.5386  -17.7159
            12  C2b C    18.3480  -19.8171
            13  C2b C    17.1573  -20.5175
            14  C2b C    17.1573  -21.8483
            15  C2b C    18.3480  -22.5487
            16  C1c C    18.3480  -23.9495
            17  C1b C    19.5386  -24.6499
            18  C1c C    20.7293  -18.4163
            19  C1d C    21.9200  -17.7159
            20  C5a C    23.1107  -18.4163
            21  C1c C    24.3714  -17.7159
            22  C1c C    25.5621  -18.4163
            23  C5a C    28.0135  -18.4163
            24  C1c C    26.7528  -17.7159
            25  C1c C    28.0135  -19.8171
            26  C1c C    29.1342  -21.9183
            27  C1c C    29.2042  -20.5175
            28  C2b C    27.9435  -22.6187
            29  C7a C    26.6828  -24.7199
            30  C2b C    27.9435  -24.0195
            31  O7a O    25.4921  -23.9495
            32  C1y C    24.2313  -24.6499
            33  C1y C    23.0407  -23.9495
            34  C1b C    20.6593  -23.8795
            35  C1y C    21.8500  -24.5799
            36  C1a C    19.5386  -16.3151
            37  O1a O    20.7293  -19.8171
            38  C1a C    22.9006  -16.7354
            39  O1a O    20.9395  -16.7354
            40  O5a O    23.1107  -19.8171
            41  C1a C    24.3714  -16.3151
            42  O1a O    25.5621  -19.8171
            43  C1a C    26.7528  -16.3151
            44  O5a O    29.2042  -17.7159
            45  C1a C    26.7528  -20.5175
            46  O1a O    30.3949  -19.8171
            47  C1a C    30.3949  -22.6187
            48  O6a O    26.6828  -26.1207
            49  C1a C    23.0407  -22.5487
            50  C1b C    17.0872  -24.6499
            51  C1a C    15.8966  -23.9495
            52  C1x C    24.2313  -26.0507
            53  O2x O    21.8500  -26.0507
            54  C1a C    23.0407  -30.9535
            55  C1a C    28.0836  -29.5527
BOND        57
            1    29  30 1
            2     5   9 1
            3     6   7 1
            4    31  32 1
            5    33  32 1
            6     7   1 1
            7    15  16 1
            8    16  17 1
            9    33  35 1
            10   34  35 1
            11   17  34 1
            12   11  36 1 #Up
            13    1   8 1
            14   18  37 1 #Up
            15    9   8 1 #Down
            16   19  38 1 #Down
            17   18  19 1
            18   19  39 1 #Up
            19   20  19 1
            20   20  40 2
            21   10  12 1
            22   21  41 1 #Up
            23   22  42 1 #Up
            24   20  21 1
            25   24  43 1 #Up
            26   22  21 1
            27   23  44 2
            28    1   2 1
            29   25  45 1 #Down
            30   10  11 1
            31   27  46 1 #Down
            32   18  11 1
            33   26  47 1 #Up
            34   22  24 1
            35   29  48 2
            36   25  23 1
            37   23  24 1
            38   33  49 1 #Up
            39    2   3 1
            40    3   4 1 #Down
            41    5   6 1
            42   16  50 1
            43   25  27 1
            44   50  51 1
            45   28  26 1
            46   32  52 1
            47   26  27 1
            48   52   9 1
            49   12  13 2
            50    9  53 1
            51   53  35 1
            52   13  14 1
            53    7  54 1 #Up
            54   14  15 2
            55   28  30 2
            56    3  55 1
            57   31  29 1
///
ENTRY       D05779                      Drug
NAME        Sabcomeline hydrochloride (USAN)
FORMULA     C10H15N3O. HCl
EXACT_MASS  229.0982
MOL_WEIGHT  229.7065
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
EFFICACY    Dementia therapeutic adjunct, Muscarinic acetylcholine receptor agonist
COMMENT     Alzheimer's disease treatment
TARGET      CHRM1 [HSA:1128] [KO:K04129]
INTERACTION  
DBLINKS     CAS: 159912-58-0
            PubChem: 47207440
            LigandBox: D05779
ATOM        15
            1   C1x C    26.8156  -19.5944
            2   N1y N    28.2929  -18.7503
            3   C1x C    28.2929  -17.4840
            4   C1x C    29.8406  -19.5944
            5   C1y C    27.5894  -17.7654
            6   C1x C    27.5894  -16.7805
            7   C1y C    29.1371  -18.4689
            8   C1x C    26.1825  -18.6096
            9   C2c C    30.0642  -17.4105
            10  N2b N    31.4327  -17.4021
            11  C3b C    29.6109  -16.0775
            12  N3a N    29.2468  -14.7185
            13  O2a O    32.1126  -16.2077
            14  C1a C    33.5294  -16.2686
            15  X   Cl   38.0010  -17.9764
BOND        15
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     8   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     1   8 1
            10    7   9 1
            11    9  10 2
            12    9  11 1
            13   11  12 3
            14   10  13 1
            15   13  14 1
///
ENTRY       D05780                      Drug
NAME        Sabeluzole (USAN/INN)
FORMULA     C22H26FN3O2S
EXACT_MASS  415.173
MOL_WEIGHT  415.5241
EFFICACY    Anticonvulsant, Antihypoxic
DBLINKS     CAS: 104383-17-7
            PubChem: 47207441
            ChEBI: 177731
            LigandBox: D05780
ATOM        29
            1   C8y C    19.2492  -16.3093
            2   N1c N    20.5092  -15.6093
            3   C1y C    21.6991  -16.3093
            4   C1x C    21.6991  -17.7092
            5   C1x C    22.8891  -15.6093
            6   C1x C    22.8891  -18.4092
            7   C1x C    24.0791  -16.3093
            8   N1y N    24.0791  -17.7092
            9   C1b C    25.2690  -18.4792
            10  C1c C    26.5290  -17.7792
            11  C1b C    27.7189  -18.4792
            12  O2a O    28.9089  -17.7792
            13  C8y C    30.1688  -18.4792
            14  C8x C    30.1688  -19.8791
            15  C8x C    31.3588  -17.7792
            16  C8x C    31.3588  -20.5791
            17  C8x C    32.5488  -18.5492
            18  C8y C    32.5488  -19.9491
            19  X   F    33.8087  -20.6491
            20  O1a O    26.5463  -16.3801
            21  C1a C    20.5265  -14.2101
            22  S2x S    17.9807  -15.7193
            23  C8y C    17.0276  -16.7434
            24  C8y C    17.7070  -17.9663
            25  N5x N    19.0800  -17.6981
            26  C8x C    15.6278  -16.7203
            27  C8x C    14.9079  -17.9210
            28  C8x C    15.5873  -19.1439
            29  C8x C    16.9871  -19.1670
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7   8 1
            20   17  18 1
            21   10  20 1
            22    2  21 1
            23    1  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27    1  25 2
            28   23  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   24  29 2
///
ENTRY       D05781                      Drug
NAME        Saccharin calcium (USP);
            Calcium saccharin hydrate
FORMULA     (C7H4NO3S)2. 7H2O. Ca
EXACT_MASS  530.0189
MOL_WEIGHT  530.5381
REMARK      Chemical structure group: DG01356
            Product (DG01356): D02192<JP>
EFFICACY    Sweetener (non-nutritive)
DBLINKS     CAS: 6381-91-5
            PubChem: 47207442
            LigandBox: D05781
ATOM        32
            1   C8y C    25.6987  -16.8988
            2   C8y C    25.6925  -18.2957
            3   S2x S    27.0194  -18.7311
            4   N1x N    27.8411  -17.6033 #-
            5   C5x C    27.0294  -16.4683
            6   C8x C    23.2726  -18.3002
            7   C8x C    24.4858  -18.9985
            8   C8x C    24.4892  -16.1970
            9   C8x C    23.2743  -16.8995
            10  O5x O    27.3847  -15.1051
            11  O3c O    26.1250  -19.8166
            12  O3c O    28.3468  -19.1863
            13  Z   Ca   32.0600  -15.6800 #2+
            14  O0  O    33.3900  -18.6200
            15  C8y C    25.6987  -16.8988
            16  C8y C    25.6925  -18.2957
            17  S2x S    27.0194  -18.7311
            18  N1x N    27.8411  -17.6033 #-
            19  C5x C    27.0294  -16.4683
            20  O5x O    27.3847  -15.1051
            21  O3c O    26.1250  -19.8166
            22  O3c O    28.3468  -19.1863
            23  C8x C    24.4858  -18.9985
            24  C8x C    23.2726  -18.3002
            25  C8x C    23.2743  -16.8995
            26  C8x C    24.4892  -16.1970
            27  O0  O    33.3900  -18.6200
            28  O0  O    33.3900  -18.6200
            29  O0  O    33.3900  -18.6200
            30  O0  O    33.3900  -18.6200
            31  O0  O    33.3900  -18.6200
            32  O0  O    33.3900  -18.6200
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     6   7 2
            5     7   2 1
            6     1   8 1
            7     8   9 2
            8     9   6 1
            9     4   5 1
            10    5  10 2
            11    5   1 1
            12    3  11 2
            13    3  12 2
            14   15  16 2
            15   16  17 1
            16   17  18 1
            17   24  23 2
            18   23  16 1
            19   15  26 1
            20   26  25 2
            21   25  24 1
            22   18  19 1
            23   19  20 2
            24   19  15 1
            25   17  21 2
            26   17  22 2
BRACKET     1    22.4000  -20.4400   22.4000  -14.2800
            1    29.0500  -14.2800   29.0500  -20.4400
            1  2
  ORIGINAL  1    1   2   3   4   5  10  11  12   7   6   9   8
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26
            2    31.1500  -19.4600   31.1500  -17.6400
            2    33.9500  -17.6400   33.9500  -19.4600
            2  7
  ORIGINAL  2   14
  REPEAT    2   27  28  29  30  31  32
///
ENTRY       D05782                      Drug
NAME        Sacrosidase (USAN);
            Sucraid (TN)
SEQUENCE    SMTNETSDRP LVHFTPNKGW MNDPNGLWYD EKDAKWHLYF QYNPNDTVWG TPLFWGHATS
            DDLTNWEDQP IAIAPKRNDS GAFSGSMVVD YNNTSGFFND TIDPRQRCVA IWTYNTPESE
            EQYISYSLDG GYTFTEYQKN PVLAANSTQF RDPKVFWYEP SQKWIMTAAK SQDYKIEIYS
            SDDLKSWKLE SAFANEGFLG YQYECPGLIE VPTEQDPSKS YWVMFISINP GAPAGGSFNQ
            YFVGSFNGTH FEAFDNQSRV VDFGKDYYAL QTFFNTDPTY GSALGIAWAS NWEYSAFVPT
            NPWRSSMSLV RKFSLNTEYQ ANPETELINL KAEPILNISN AGPWSRFATN TTLTKANSYN
            VDLSNSTGTL EFELVYAVNT TQTISKSVFA DLSLWFKGLE DPEEYLRMGF EVSASSFFLD
            RGNSKVKFVK ENPYFTNRMS VNNQPFKSEN DLSYYKVYGL LDQNILELYF NDGDVVSTNT
            YFMTTGNALG SVNMTTGVDN LFYIDKFQVR EVK
  TYPE      Peptide
REMARK      ATC code: A16AB06
            Product: D05782<US>
EFFICACY    Enzyme replacement (sucrase-isomaltase)
  DISEASE   Congenital sucrase-isomaltase deficiency [DS:H00115]
COMMENT     Enzyme replacement therapy product
TARGET      SI* [HSA_VAR:6476v1] [HSA:6476] [KO:K01203]
DBLINKS     CAS: 85897-35-4
            PubChem: 47207443
///
ENTRY       D05783            Crude     Drug
NAME        Safflower oil (USP);
            Liposyn (TN)
SOURCE      Carthamus tinctorius [TAX:4222]
EFFICACY    Pharmaceutic aid (vehicle, oleaginous)
DBLINKS     CAS: 8001-23-8
            PubChem: 47207444
///
ENTRY       D05784                      Drug
NAME        Safingol (USAN/INN)
FORMULA     C18H39NO2
EXACT_MASS  301.2981
MOL_WEIGHT  301.5078
EFFICACY    Antineoplastic, Antipsoriatic, Protein kinase C inhibitor
TARGET      PRKCB [HSA:5579] [KO:K19662]
            PRKCD [HSA:5580] [KO:K06068]
            PRKCE [HSA:5581] [KO:K18050]
            PIK3C3 [HSA:5289] [KO:K00914]
DBLINKS     CAS: 15639-50-6
            PubChem: 47207445
            ChEBI: 179060
            LigandBox: D05784
            NIKKAJI: J550.689A
ATOM        21
            1   O1a O    18.9700  -33.5300
            2   C1b C    20.1824  -32.8300
            3   C1c C    21.3949  -33.5300
            4   C1c C    22.6073  -32.8300
            5   N1a N    21.3949  -34.9298
            6   O1a O    22.6073  -31.4300
            7   C1b C    23.8218  -33.5312
            8   C1b C    25.0183  -32.8402
            9   C1b C    26.2051  -33.5254
            10  C1b C    27.3966  -32.8372
            11  C1b C    28.5860  -33.5239
            12  C1b C    29.7761  -32.8365
            13  C1b C    30.9662  -33.5235
            14  C1b C    32.1560  -32.8363
            15  C1b C    33.3462  -33.5234
            16  C1b C    34.5360  -32.8362
            17  C1b C    35.7263  -33.5233
            18  C1b C    36.9160  -32.8362
            19  C1b C    38.1063  -33.5233
            20  C1b C    39.2960  -32.8362
            21  C1a C    40.4863  -33.5233
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1 #Up
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       D05785                      Drug
NAME        Safingol hydrochloride (USAN)
FORMULA     C18H39NO2. HCl
EXACT_MASS  337.2748
MOL_WEIGHT  337.9687
EFFICACY    Antineoplastic, Antipsoriatic, Protein kinase C inhibitor
TARGET      PRKCB [HSA:5579] [KO:K19662]
            PRKCD [HSA:5580] [KO:K06068]
            PRKCE [HSA:5581] [KO:K18050]
            PIK3C3 [HSA:5289] [KO:K00914]
DBLINKS     CAS: 139755-79-6
            PubChem: 47207446
            LigandBox: D05785
ATOM        22
            1   O1a O    20.7534  -32.8402
            2   C1b C    21.9813  -32.1312
            3   C1c C    23.2094  -32.8402
            4   C1c C    24.4374  -32.1312
            5   N1a N    23.2094  -34.2579
            6   O1a O    24.4374  -30.7132
            7   C1b C    25.6674  -32.8414
            8   C1b C    26.8793  -32.1415
            9   C1b C    28.0813  -32.8355
            10  C1b C    29.2881  -32.1385
            11  C1b C    30.4928  -32.8340
            12  C1b C    31.6981  -32.1378
            13  C1b C    32.9035  -32.8336
            14  C1b C    34.1086  -32.1376
            15  C1b C    35.3140  -32.8335
            16  C1b C    36.5191  -32.1375
            17  C1b C    37.7247  -32.8334
            18  C1b C    38.9296  -32.1375
            19  C1b C    40.1352  -32.8334
            20  C1b C    41.3402  -32.1375
            21  C1a C    42.5457  -32.8334
            22  X   Cl   40.2500  -35.2800
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1 #Up
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       D05786                      Drug
NAME        Salantel (USAN/INN)
FORMULA     C20H11Cl2I2NO3
EXACT_MASS  636.8205
MOL_WEIGHT  638.0212
EFFICACY    Anthelmintic (veterinary)
COMMENT     Salicylanilide [CPD:C18915] derivative
DBLINKS     CAS: 36093-47-7
            PubChem: 47207447
            LigandBox: D05786
            NIKKAJI: J19.665G
ATOM        28
            1   C8y C    20.4187  -16.5064
            2   C8y C    20.4187  -17.9054
            3   C8x C    19.2295  -18.6050
            4   C8x C    17.9704  -17.9054
            5   C8y C    17.9704  -16.5064
            6   C8x C    19.2295  -15.8069
            7   C5a C    21.6079  -18.6050
            8   N1b N    16.7812  -15.8069
            9   C5a C    15.5920  -16.5064
            10  C8y C    14.4028  -15.8069
            11  O5a O    15.5920  -17.9054
            12  C8x C    13.2136  -16.5064
            13  C8y C    11.9545  -15.8069
            14  C8x C    11.9545  -14.4078
            15  C8y C    13.1437  -13.7083
            16  C8y C    14.4028  -14.4078
            17  X   I    10.7653  -16.5064
            18  X   I    13.1437  -12.3092
            19  C8y C    22.7971  -17.9054
            20  X   Cl   21.6779  -15.8069
            21  O5a O    21.6079  -20.0740
            22  C8x C    22.7971  -16.5763
            23  C8x C    24.0563  -15.8768
            24  C8y C    25.2455  -16.5763
            25  C8x C    25.2455  -17.9054
            26  C8x C    24.0563  -18.6050
            27  X   Cl   26.5046  -15.8768
            28  O1a O    15.6167  -13.6934
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   13  17 1
            19   15  18 1
            20    7  19 1
            21    1  20 1
            22    7  21 2
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1
            29   24  27 1
            30   16  28 1
///
ENTRY       D05787                      Drug
NAME        Salcaprozate sodium (USAN)
FORMULA     C15H20NO4. Na
EXACT_MASS  301.129
MOL_WEIGHT  301.3134
EFFICACY    Oral absorption promoter
DBLINKS     CAS: 203787-91-1
            PubChem: 47207448
            LigandBox: D05787
ATOM        21
            1   C8x C     9.6600  -17.5700
            2   C8x C     9.6600  -16.2400
            3   C8y C    10.7800  -15.6100
            4   C8y C    11.9700  -16.2400
            5   C8x C    11.9700  -17.5700
            6   C8x C    10.7800  -18.2700
            7   C5a C    13.1600  -15.6100
            8   N1b N    14.2800  -16.2400
            9   O5a O    13.1600  -14.2800
            10  C1b C    15.5400  -15.5400
            11  C1b C    16.8000  -16.2400
            12  C1b C    18.0600  -15.5400
            13  C1b C    19.3900  -16.2400
            14  C1b C    20.6500  -15.5400
            15  C1b C    21.9100  -16.2400
            16  C1b C    23.1700  -15.5400
            17  C6a C    24.4300  -16.2400
            18  O6a O    25.6200  -15.5400 #-
            19  O6a O    24.4300  -17.7800
            20  O1a O    10.7800  -14.2100
            21  Z   Na   27.1600  -15.4700 #+
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20    3  20 1
///
ENTRY       D05788                      Drug
NAME        Salcolex (USAN);
            Salcolex tetrahydrate
FORMULA     (C7H5O3. C5H14NO)2. SO4. 4H2O. Mg
EXACT_MASS  674.2418
MOL_WEIGHT  674.9958
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     CAS: 28038-04-2
            PubChem: 47207449
            LigandBox: D05788
ATOM        44
            1   O1d O    38.8500  -17.4300 #-
            2   S4a S    40.2500  -17.4300
            3   O1d O    40.2500  -18.8300
            4   O1d O    41.6500  -17.4300 #-
            5   O1d O    40.2500  -16.0300
            6   Z   Mg   43.9513  -16.6250 #2+
            7   O0  O    45.0800  -18.5500
            8   C1a C    25.6200  -18.2000
            9   N1d N    26.8100  -17.5000 #+
            10  C1b C    28.0700  -18.2000
            11  C1b C    29.2600  -17.5000
            12  O1a O    30.4500  -18.2000
            13  C1a C    26.8100  -16.1000
            14  C1a C    26.8100  -18.9000
            15  C8x C    32.6200  -18.0600
            16  C8x C    32.6200  -19.4600
            17  C8x C    33.8100  -20.1600
            18  C8x C    35.0700  -19.4600
            19  C8y C    35.0700  -18.0600
            20  C8y C    33.8100  -17.3600
            21  C6a C    33.8100  -15.9600
            22  O6a O    32.6200  -15.2600
            23  O6a O    35.0000  -15.2600 #-
            24  O1a O    36.2600  -17.3600
            25  O0  O    45.0800  -18.5500
            26  O0  O    45.0800  -18.5500
            27  O0  O    45.0800  -18.5500
            28  C1a C    25.6200  -18.2000
            29  N1d N    26.8100  -17.5000 #+
            30  C1b C    28.0700  -18.2000
            31  C1b C    29.2600  -17.5000
            32  O1a O    30.4500  -18.2000
            33  C1a C    26.8100  -16.1000
            34  C1a C    26.8100  -18.9000
            35  C8x C    32.6200  -18.0600
            36  C8x C    32.6200  -19.4600
            37  C8x C    33.8100  -20.1600
            38  C8x C    35.0700  -19.4600
            39  C8y C    35.0700  -18.0600
            40  C8y C    33.8100  -17.3600
            41  C6a C    33.8100  -15.9600
            42  O6a O    32.6200  -15.2600
            43  O6a O    35.0000  -15.2600 #-
            44  O1a O    36.2600  -17.3600
BOND        36
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9     9  13 1
            10    9  14 1
            11   15  16 2
            12   16  17 1
            13   17  18 2
            14   18  19 1
            15   19  20 2
            16   15  20 1
            17   20  21 1
            18   21  22 2
            19   21  23 1
            20   19  24 1
            21   28  29 1
            22   29  30 1
            23   30  31 1
            24   31  32 1
            25   29  33 1
            26   29  34 1
            27   35  36 2
            28   36  37 1
            29   37  38 2
            30   38  39 1
            31   39  40 2
            32   35  40 1
            33   40  41 1
            34   41  42 2
            35   41  43 1
            36   39  44 1
BRACKET     1    43.1200  -19.4600   43.1200  -17.7100
            1    45.5700  -17.7100   45.5700  -19.4600
            1  4
  ORIGINAL  1    7
  REPEAT    1   25  26  27
            2    23.8000  -20.6500   23.8000  -14.4900
            2    37.5200  -14.4900   37.5200  -20.6500
            2  2
  ORIGINAL  2    8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23
            2   24
  REPEAT    2   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            2   44
///
ENTRY       D05789                      Drug
NAME        Salethamide maleate (USAN)
FORMULA     C13H20N2O2. C4H4O4
EXACT_MASS  352.1634
MOL_WEIGHT  352.3823
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic
INTERACTION  
DBLINKS     CAS: 24381-55-3
            PubChem: 47207450
            LigandBox: D05789
            NIKKAJI: J244.470D
ATOM        25
            1   C6a C    29.2600  -24.4300
            2   C2b C    28.6300  -23.2400
            3   O6a O    28.7000  -25.6900
            4   O6a O    30.6600  -24.4300
            5   C2b C    27.0200  -23.2400
            6   C6a C    26.3200  -24.4300
            7   O6a O    24.9900  -24.4300
            8   O6a O    27.0200  -25.6900
            9   C8x C    13.3700  -24.8500
            10  C8x C    13.3700  -26.2500
            11  C8x C    14.5824  -26.9500
            12  C8x C    15.7949  -26.2500
            13  C8y C    15.7949  -24.8500
            14  C8y C    14.5824  -24.1500
            15  C5a C    14.5824  -22.7502
            16  O5a O    13.3532  -22.0403
            17  N1b N    15.7780  -22.0598
            18  O1a O    17.0260  -24.1390
            19  C1b C    16.9652  -22.7452
            20  C1b C    18.1566  -22.0572
            21  N1c N    19.3459  -22.7439
            22  C1b C    20.5362  -22.0566
            23  C1a C    21.7261  -22.7436
            24  C1b C    19.3461  -24.1498
            25  C1a C    20.5390  -24.8385
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   13  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   21  24 1
            24   24  25 1
///
ENTRY       D05790                      Drug
NAME        Salicyl alcohol (USAN)
FORMULA     C7H8O2
EXACT_MASS  124.0524
MOL_WEIGHT  124.1372
REMARK      Same as: C02323
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 90-01-7
            PubChem: 47207451
            ChEBI: 16464
            PDB-CCD: SA9
            LigandBox: D05790
            NIKKAJI: J4.312E
ATOM        9
            1   C8y C    25.1464  -17.0891
            2   C8y C    26.3627  -17.7870
            3   C8x C    23.9363  -17.7870
            4   C1b C    25.1399  -15.7000
            5   C8x C    26.3627  -19.1954
            6   O1a O    27.5664  -17.0891
            7   C8x C    23.9363  -19.1954
            8   O1a O    26.3436  -15.0021
            9   C8x C    25.1464  -19.9061
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       D05791                      Drug
NAME        Salicylate meglumine (USAN)
FORMULA     C7H17NO5. C7H6O3
EXACT_MASS  333.1424
MOL_WEIGHT  333.3343
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Antirheumatic
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 23277-50-1
            PubChem: 47207452
            LigandBox: D05791
ATOM        23
            1   C8y C     3.6768   -6.7118
            2   C8y C     4.8996   -7.4098
            3   C8x C     2.4731   -7.4098
            4   C6a C     3.7403   -5.3226
            5   C8x C     4.8996   -8.8183
            6   O1a O     6.1033   -6.7118
            7   C8x C     2.4731   -8.8183
            8   O6a O     4.9503   -4.6247
            9   O6a O     2.5302   -4.6310
            10  C8x C     3.6768   -9.5290
            11  C1a C     9.8436   -6.8102
            12  N1b N    11.0547   -6.1114
            13  C1b C    12.2659   -6.8102
            14  C1c C    13.4769   -6.1114
            15  C1c C    14.6881   -6.8102
            16  C1c C    15.8993   -6.1114
            17  C1c C    17.1104   -6.8102
            18  C1b C    18.3215   -6.1580
            19  O1a O    19.5328   -6.8567
            20  O1a O    13.4769   -4.7139
            21  O1a O    14.6881   -8.2076
            22  O1a O    15.8993   -4.7139
            23  O1a O    17.1104   -8.2541
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
            11   16  17 1
            12   13  14 1
            13   17  18 1
            14   18  19 1
            15   14  15 1
            16   14  20 1 #Down
            17   12  13 1
            18   15  21 1 #Down
            19   15  16 1
            20   16  22 1 #Down
            21   11  12 1
            22   17  23 1 #Up
///
ENTRY       D05792                      Drug
NAME        Salmeterol (USAN/INN)
FORMULA     C25H37NO4
EXACT_MASS  415.2723
MOL_WEIGHT  415.5656
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07241
            ATC code: R03AC12
            Chemical structure group: DG01051
            Product (DG01051): D00687<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 89365-50-4
            PubChem: 47207453
            ChEBI: 64064 9011
            LigandBox: D05792
            NIKKAJI: J361.706H
ATOM        30
            1   C8y C    10.7800  -15.8200
            2   C8x C     9.5900  -16.5200
            3   C8x C    10.7800  -14.4200
            4   C1c C    11.9700  -16.5200
            5   C8y C     8.3300  -15.8200
            6   C8x C     9.5900  -13.7200
            7   C1b C    13.1600  -15.8200
            8   O1a O    11.9700  -17.9200
            9   C8y C     8.3300  -14.4200
            10  C1b C     7.1400  -16.5200
            11  N1b N    14.4200  -16.5200
            12  O1a O     7.1400  -13.7200
            13  O1a O     5.8800  -15.8200
            14  C1b C    15.6100  -15.8200
            15  C1b C    16.8000  -16.5200
            16  C1b C    18.0600  -15.8200
            17  C1b C    19.2500  -16.5200
            18  C1b C    20.4400  -15.8200
            19  C1b C    21.6300  -16.5200
            20  O2a O    22.8900  -15.8900
            21  C1b C    24.0800  -16.5900
            22  C1b C    25.2700  -15.8900
            23  C1b C    26.5300  -16.5900
            24  C1b C    27.7200  -15.8900
            25  C8y C    28.9100  -16.5900
            26  C8x C    30.1700  -15.8900
            27  C8x C    28.9100  -17.9900
            28  C8x C    31.3600  -16.5900
            29  C8x C    30.1000  -18.6900
            30  C8x C    31.3600  -17.9900
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30    6   9 1
            31   29  30 1
///
ENTRY       D05793                      Drug
NAME        Salnacedin (USAN/INN)
FORMULA     C12H13NO5S
EXACT_MASS  283.0514
MOL_WEIGHT  283.3003
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Anti-inflammatory (topical)
INTERACTION  
DBLINKS     CAS: 87573-01-1
            PubChem: 47207454
            LigandBox: D05793
ATOM        19
            1   C8x C    24.3600  -23.3800
            2   C8x C    24.3600  -24.7800
            3   C8x C    25.5500  -25.4800
            4   C8x C    26.8100  -24.7800
            5   C8y C    26.8100  -23.3800
            6   C8y C    25.5500  -22.6800
            7   C5a C    25.5500  -21.2800
            8   O1a O    28.0000  -22.6800
            9   S2a S    26.7624  -20.5800
            10  O5a O    24.3376  -20.5800
            11  C1b C    27.9579  -21.2704
            12  C1c C    29.1453  -20.5849
            13  N1b N    30.3365  -21.2729
            14  C6a C    29.1455  -19.1802
            15  O6a O    30.3388  -18.4912
            16  O6a O    27.9140  -18.4689
            17  C5a C    31.5260  -20.5862
            18  C1a C    32.7161  -21.2735
            19  O5a O    31.5262  -19.1802
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1 #Up
            14   12  14 1
            15   14  15 1
            16   14  16 2
            17   13  17 1
            18   17  18 1
            19   17  19 2
///
ENTRY       D05794                      Drug
NAME        Salts, rehydration (USP)
EFFICACY    Electrolyte
COMMENT     A dry mixture of Sodium chloride [DR:D02056], Potassium chloride [DR:D02060], Sodium bicarbonate [DR:D01203], and Dextrose (anhydrous) [DR:D00009].
DBLINKS     PubChem: 47207455
///
ENTRY       D05795                      Drug
NAME        Samarium Sm 153 lexidronam pentasodium (USAN);
            Samarium (153Sm) lexidronam sodium (JAN);
            Quadramet (TN)
FORMULA     C6H12N2O12P4. Sm. 5Na
EXACT_MASS  695.805
MOL_WEIGHT  693.3696
REMARK      ATC code: V10BX02
            Chemical structure group: DG01196
EFFICACY    Antineoplastic, Radioactive agent
DBLINKS     CAS: 160369-78-8
            PubChem: 47207456
            LigandBox: D05795
ATOM        30
            1   C1b C    32.4940  -38.6101
            2   C1b C    33.8391  -38.6101
            3   N1c N    34.5116  -37.4453
            4   N1c N    31.8215  -37.4453
            5   O1c O    30.4764  -35.1156 #-
            6   P1b P    29.8039  -36.2804
            7   C1b C    30.4764  -37.4453
            8   C1b C    35.8567  -37.4453
            9   P1b P    36.5293  -36.2804
            10  O1c O    35.8567  -35.1156 #-
            11  O1c O    32.2250  -33.9508 #-
            12  O1c O    33.9063  -33.8810 #-
            13  P1b P    31.3507  -33.9508
            14  P1b P    34.9152  -33.8810
            15  C1b C    34.9247  -36.0908
            16  C1b C    31.3412  -36.0236
            17  O1c O    30.3437  -33.0073
            18  O1c O    36.0555  -32.9389
            19  O1c O    28.8529  -35.3624
            20  O1c O    37.4803  -35.3294
            21  O1c O    28.7485  -37.0901 #-
            22  O1c O    37.5848  -37.0901 #-
            23  O1c O    31.8670  -32.6449 #-
            24  O1c O    34.4420  -32.5651 #-
            25  Z   Sm   32.7630  -35.8528 #3+
            26  Z   Na   26.1800  -36.7500 #+
            27  Z   Na   27.7900  -32.4100 #+
            28  Z   Na   31.9900  -30.8000 #+
            29  Z   Na   36.2600  -31.5000 #+
            30  Z   Na   39.5103  -36.8322 #+
BOND        23
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     4   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   11  13 1
            11   12  14 1
            12    3  15 1
            13   15  14 1
            14    4  16 1
            15   16  13 1
            16   13  17 2
            17   14  18 2
            18    6  19 2
            19    9  20 2
            20    6  21 1
            21    9  22 1
            22   13  23 1
            23   14  24 1
///
ENTRY       D05796                      Drug
NAME        Sancycline (USAN/INN);
            Bonomycin (TN)
FORMULA     C21H22N2O7
EXACT_MASS  414.1427
MOL_WEIGHT  414.4086
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 808-26-4
            PubChem: 47207457
            LigandBox: D05796
            NIKKAJI: J92.750C
ATOM        30
            1   C8x C    11.2700  -18.2700
            2   C8x C    11.2700  -19.6700
            3   C8y C    12.4824  -20.3700
            4   C8y C    13.6949  -19.6700
            5   C8y C    13.6949  -18.2700
            6   C8x C    12.4824  -17.5700
            7   C5x C    14.9073  -20.3700
            8   C2y C    16.1197  -19.6700
            9   C1y C    16.1197  -18.2700
            10  C1x C    14.9073  -17.5700
            11  C2y C    17.3322  -20.3700
            12  C1z C    18.5446  -19.6700
            13  C1y C    18.5446  -18.2700
            14  C1x C    17.3322  -17.5700
            15  C5x C    19.7570  -20.3700
            16  C2y C    20.9695  -19.6700
            17  C2y C    20.9695  -18.2700
            18  C1y C    19.7570  -17.5700
            19  O1a O    12.4824  -21.7698
            20  O5x O    14.9073  -21.7700
            21  O1a O    17.3322  -21.7697
            22  O5x O    19.7570  -21.7699
            23  C5a C    22.2046  -20.3834
            24  N1a N    23.4119  -19.6866
            25  O5a O    22.2042  -21.7699
            26  O1a O    22.2046  -17.5566
            27  N1c N    19.7570  -16.1701
            28  O1a O    18.5446  -21.0700
            29  C1a C    18.5318  -15.4626
            30  C1a C    20.9567  -15.4774
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23    7  20 2
            24   11  21 1
            25   15  22 2
            26   16  23 1
            27   23  24 1
            28   23  25 2
            29   17  26 1
            30   18  27 1 #Down
            31   12  28 1 #Down
            32   27  29 1
            33   27  30 1
///
ENTRY       D05797                      Drug
NAME        Sanfetrinem cilexetil (USAN)
FORMULA     C23H33NO8
EXACT_MASS  451.2206
MOL_WEIGHT  451.51
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
REMARK      Chemical structure group: DG01812
EFFICACY    Antibacterial
COMMENT     beta-Lactam, tricyclic; trinem
DBLINKS     CAS: 141646-08-4
            PubChem: 47207458
            LigandBox: D05797
ATOM        32
            1   C1y C    27.4399  -14.8397
            2   C5x C    27.4399  -16.2386
            3   N1y N    28.8388  -16.2386
            4   C1y C    28.8388  -14.8397
            5   C2y C    30.1677  -16.6582
            6   C2y C    31.0069  -15.5390
            7   C1y C    30.1677  -14.4200
            8   C7a C    30.6574  -17.9871
            9   O7a O    32.0562  -17.9871
            10  O6a O    29.8179  -19.1062
            11  C1c C    26.2508  -14.1402
            12  C1a C    25.0617  -14.8397
            13  O5x O    26.2508  -16.9380
            14  C1c C    32.7711  -19.2251
            15  O7a O    34.1587  -19.2248
            16  C1a C    32.0802  -20.4221
            17  C1y C    32.4127  -15.5393
            18  C1x C    33.1237  -14.3088
            19  C1x C    32.4299  -13.1061
            20  C1x C    31.0190  -13.1052
            21  O1a O    26.2503  -12.7200
            22  O2a O    33.0964  -16.7238
            23  C7a C    34.8463  -20.4149
            24  O7a O    36.2473  -20.4146
            25  O6a O    34.1624  -21.6000
            26  C1y C    36.9555  -19.1875
            27  C1x C    38.3389  -19.1875
            28  C1a C    34.4908  -16.7238
            29  C1x C    39.0360  -17.9799
            30  C1x C    38.3388  -16.7724
            31  C1x C    36.9554  -16.7725
            32  C1x C    36.2582  -17.9800
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 1
            18    6  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20   7 1
            23   11  21 1 #Up
            24   17  22 1 #Down
            25   15  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   22  28 1
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   26  32 1
///
ENTRY       D05798                      Drug
NAME        Sanfetrinem sodium (USAN)
FORMULA     C14H18NO5. Na
EXACT_MASS  303.1083
MOL_WEIGHT  303.2862
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
REMARK      Chemical structure group: DG01812
EFFICACY    Antibacterial
COMMENT     beta-Lactam, tricyclic; trinem
DBLINKS     CAS: 141611-76-9
            PubChem: 47207459
            LigandBox: D05798
            NIKKAJI: J621.504A
ATOM        21
            1   C1y C     8.9600   -6.0198
            2   C5x C     8.9600   -7.4187
            3   N1y N    10.3589   -7.4187
            4   C1y C    10.3589   -6.0198
            5   C2y C    11.6878   -7.8383
            6   C2y C    12.5270   -6.7191
            7   C1y C    11.6878   -5.6001
            8   C6a C    12.1775   -9.1672
            9   O6a O    13.5763   -9.1672 #-
            10  O6a O    11.3380  -10.2863
            11  C1c C     7.7709   -5.3203
            12  C1a C     6.5818   -6.0198
            13  O5x O     7.7709   -8.1181
            14  C1y C    13.9328   -6.7194
            15  C1x C    14.6438   -5.4889
            16  C1x C    13.9500   -4.2861
            17  C1x C    12.5391   -4.2852
            18  O1a O     7.7704   -3.9000
            19  O2a O    14.6165   -7.9039
            20  C1a C    16.0109   -7.9039
            21  Z   Na   14.9100   -9.2400 #+
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15    6  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17   7 1
            20   11  18 1 #Up
            21   14  19 1 #Down
            22   19  20 1
///
ENTRY       D05799                      Drug
NAME        Sanguinarium chloride (USAN/INN)
FORMULA     C20H14NO4. Cl
EXACT_MASS  367.0611
MOL_WEIGHT  367.7825
EFFICACY    Antibacterial, Antifungal, Anti-inflammatory
DBLINKS     CAS: 5578-73-4
            PubChem: 47207460
            LigandBox: D05799
            NIKKAJI: J528.352C
ATOM        26
            1   C8x C    27.3000  -16.7300
            2   C8y C    27.3000  -18.1300
            3   C8y C    28.4900  -18.8300
            4   C8y C    29.7500  -18.1300
            5   C8y C    29.7500  -16.7300
            6   C8x C    28.4900  -16.0300
            7   C8x C    30.9400  -18.8300
            8   N5y N    32.1300  -18.1300 #+
            9   C8y C    32.1300  -16.7300
            10  C8y C    30.9400  -16.0300
            11  C8y C    33.3900  -16.0300
            12  C8y C    33.3900  -14.6300
            13  C8x C    32.1300  -13.9300
            14  C8x C    30.9400  -14.6300
            15  C8x C    34.5800  -16.7300
            16  C8y C    35.7700  -16.0300
            17  C8y C    35.7700  -14.6300
            18  C8x C    34.5800  -13.9300
            19  O2x O    26.2500  -19.0400
            20  C1x C    26.8100  -20.3700
            21  O2x O    28.2100  -20.2300
            22  O2x O    37.1000  -16.4500
            23  C1x C    37.9400  -15.3300
            24  O2x O    37.1000  -14.2100
            25  C1a C    33.3200  -18.8300
            26  X   Cl   36.4700  -18.9000 #-
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   12  18 1
            22    2  19 1
            23   19  20 1
            24   20  21 1
            25    3  21 1
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   17  24 1
            30    8  25 1
///
ENTRY       D05800                      Drug
NAME        Saperconazole (USAN/INN)
FORMULA     C35H38F2N8O4
EXACT_MASS  672.2984
MOL_WEIGHT  672.7242
CLASS       Antifungal
             DG01523  Triazole antifungal
EFFICACY    Antifungal
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 110588-57-3
            PubChem: 47207461
            LigandBox: D05800
            NIKKAJI: J413.646B
ATOM        49
            1   C8x C    12.0171  -10.8390
            2   C8x C    13.4204  -10.8390
            3   C8y C    14.1221   -9.6462
            4   C8x C    13.4204   -8.3833
            5   C8x C    12.0171   -8.3833
            6   C8y C    11.3155   -9.6462
            7   N1y N    15.5254   -9.6462
            8   C1x C    16.2271  -10.8390
            9   C1x C    17.6304  -10.8390
            10  N1y N    18.3320   -9.6462
            11  C1x C    17.6304   -8.3833
            12  C1x C    16.2271   -8.3833
            13  C8y C    19.7353   -9.6462
            14  C8x C    20.4370  -10.8390
            15  C8x C    21.8403  -10.8390
            16  C8y C    22.5419   -9.6462
            17  C8x C    21.8403   -8.4534
            18  C8x C    20.4370   -8.4534
            19  N4y N    23.9453   -9.6462
            20  C8x C    25.0659  -10.4845
            21  N5x N    26.2259   -9.7042
            22  N4y N    25.8296   -8.3580
            23  C8y C    24.4318   -8.3306
            24  O2a O     9.9122   -9.6462
            25  C1b C     8.7194  -10.3479
            26  C1y C     7.4564   -9.6462
            27  O2x O     7.4759   -8.2324
            28  C1z C     6.1825   -7.8042
            29  O2x O     5.3517   -8.9109
            30  C1x C     6.1402  -10.0589
            31  C8y C     7.0134   -6.6974
            32  C8x C     8.4143   -6.7138
            33  C8x C     9.1317   -5.4598
            34  C8y C     8.4451   -4.2583
            35  C8x C     7.0419   -4.2406
            36  C8y C     6.3253   -5.4245
            37  X   F     4.9221   -5.4069
            38  X   F     9.1617   -3.0744
            39  C1b C     4.7881   -7.6470
            40  N4y N     3.9572   -8.7537
            41  C8x C     2.5470   -8.7360
            42  N5x N     2.1188  -10.0293
            43  C8x C     3.2256  -10.8601
            44  N5x N     4.3736  -10.0716
            45  C1c C    26.5532   -7.1595
            46  C1a C    25.8771   -5.9336
            47  O5x O    23.7557   -7.1047
            48  C1b C    27.9532   -7.1595
            49  C1a C    28.6559   -5.9429
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   19  23 1
            27    6  24 1
            28   24  25 1
            29   26  25 1 #Up
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1
            35   28  31 1 #Down
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 2
            41   31  36 1
            42   36  37 1
            43   34  38 1
            44   28  39 1 #Up
            45   39  40 1
            46   40  41 1
            47   41  42 2
            48   42  43 1
            49   43  44 2
            50   40  44 1
            51   22  45 1
            52   45  46 1
            53   23  47 2
            54   45  48 1
            55   48  49 1
///
ENTRY       D05801                      Drug
NAME        Saprisartan potassium (USAN)
FORMULA     C25H21BrF3N4O4S. K
EXACT_MASS  648.0056
MOL_WEIGHT  649.5212
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
COMMENT     Treatment of hypertension and heart failure
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 146613-90-3
            PubChem: 47207462
            LigandBox: D05801
            NIKKAJI: J776.888E
ATOM        39
            1   C8y C    14.0362  -19.3830
            2   C8x C    14.0362  -20.7778
            3   C8x C    15.2217  -21.4751
            4   C8x C    16.4073  -20.7778
            5   C8y C    16.4073  -19.3830
            6   C8x C    15.2217  -18.6856
            7   C8y C    17.6626  -18.6856
            8   N1b N    12.7809  -18.6856 #-
            9   S4a S    11.5954  -19.3830
            10  C1d C    10.4099  -18.6856
            11  O3c O    10.4099  -20.0804
            12  O3c O    12.7809  -20.0804
            13  X   F     9.2243  -19.3830
            14  X   F    10.4099  -17.2909
            15  X   F     9.2243  -17.9883
            16  O2x O    18.9178  -19.1738
            17  C8y C    19.8244  -18.0580
            18  C8y C    19.0573  -16.8027
            19  C8y C    17.6626  -17.2212
            20  C8x C    21.2191  -18.0580
            21  X   Br   16.5468  -16.3843
            22  C8x C    21.9863  -16.8725
            23  C8y C    21.2889  -15.6869
            24  C8x C    19.8941  -15.6869
            25  N4y N    23.3810  -14.4317
            26  C1b C    21.9863  -14.4317
            27  C8y C    24.2876  -15.5475
            28  N5x N    25.5429  -15.0593
            29  C8y C    25.5429  -13.5948
            30  C8y C    24.1481  -13.2461
            31  C1y C    26.6587  -12.7580
            32  C5a C    23.6600  -11.9211
            33  O5a O    22.2652  -11.7119
            34  N1a N    24.5665  -10.8751
            35  C1b C    23.8692  -16.8725
            36  C1a C    24.8455  -17.8488
            37  C1x C    28.0534  -12.7580
            38  C1x C    27.3560  -11.5724
            39  Z   K    12.7231  -16.1323 #+
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    9  12 2
            13   10  13 1
            14   10  14 1
            15   10  15 1
            16    7  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20    7  19 2
            21   17  20 1
            22   19  21 1
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  18 1
            27   25  26 1
            28   23  26 1
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   29  31 1
            35   30  32 1
            36   32  33 2
            37   32  34 1
            38   27  35 1
            39   35  36 1
            40   31  37 1
            41   37  38 1
            42   38  31 1
///
ENTRY       D05802                      Drug
NAME        Sarafloxacin hydrochloride (USAN);
            SaraFlox WSP (TN)
FORMULA     C20H17F2N3O3. HCl
EXACT_MASS  421.1005
MOL_WEIGHT  421.825
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01216
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 91296-87-6
            PubChem: 47207463
            LigandBox: D05802
ATOM        29
            1   C8y C    30.4500  -32.5500
            2   C8y C    30.4500  -33.9500
            3   C8x C    31.6400  -34.6500
            4   C8y C    32.9000  -33.9500
            5   C8y C    32.9000  -32.5500
            6   C8x C    31.6400  -31.8500
            7   N4y N    34.0900  -34.6500
            8   C8x C    35.2800  -33.9500
            9   C8y C    35.2800  -32.5500
            10  C8y C    34.0900  -31.8500
            11  O5x O    34.0900  -30.4500
            12  C6a C    36.4700  -31.8500
            13  O6a O    37.6600  -32.5500
            14  O6a O    36.4700  -30.4500
            15  X   F    29.2600  -31.8500
            16  N1y N    29.2600  -34.6500
            17  C8y C    34.0900  -36.0500
            18  C8x C    32.9000  -36.7500
            19  C8x C    32.9000  -38.1500
            20  C8y C    34.0900  -38.8500
            21  C8x C    35.2800  -38.1500
            22  C8x C    35.2800  -36.7500
            23  X   F    34.0900  -40.2500
            24  C1x C    28.0700  -33.9500
            25  C1x C    26.8100  -34.6500
            26  N1x N    26.8100  -36.0500
            27  C1x C    28.0000  -36.7500
            28  C1x C    29.2600  -36.0500
            29  X   Cl   40.8100  -34.7200
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    1  15 1
            17    2  16 1
            18    7  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   16  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   16  28 1
///
ENTRY       D05803                      Drug
NAME        Sargramostim (USP/INN);
            1438 (genetical recombination) (JAN);
            Leukine (TN)
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01782  Granulocyte macrophage colony-stimulating factors (GM-CSF)
REMARK      ATC code: L03AA09
            Product: D05803<US>
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte-macrophage colony stimulating factor (GM-CSF)
  DISEASE   Acute myelogenous leukemia [DS:H00003]
COMMENT     Recombinant GM-CSF [HSA:1437] [KO:K05427]
TARGET      CSF2RA (GMCSFR, CD116) [HSA:1438] [KO:K05066]
DBLINKS     CAS: 123774-72-1
            PubChem: 47207464
///
ENTRY       D05804                      Drug
NAME        Sarizotan hydrochloride (USAN);
            EMD 128130
FORMULA     C22H21FN2O. HCl
EXACT_MASS  384.1405
MOL_WEIGHT  384.8743
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
EFFICACY    Antiparkinsonian
COMMENT     Treatment-associated dyskinesia in Parkinson's disease
TARGET      HTR1A [HSA:3350] [KO:K04153]
            DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 195068-07-6
            PubChem: 47207465
            LigandBox: D05804
ATOM        27
            1   C8x C    11.2000  -16.6600
            2   C8x C    11.2000  -18.0600
            3   C8x C    12.4124  -18.7600
            4   C8y C    13.6249  -18.0600
            5   C8y C    13.6249  -16.6600
            6   C8x C    12.4124  -15.9600
            7   C1x C    14.8373  -18.7600
            8   C1x C    16.0497  -18.0600
            9   C1y C    16.0497  -16.6600
            10  O2x O    14.8373  -15.9600
            11  C1b C    17.2473  -15.9685
            12  N1b N    18.4356  -16.6545
            13  C1b C    19.6264  -15.9669
            14  C8y C    20.8160  -16.6537
            15  C8x C    20.8162  -18.0598
            16  C8y C    22.0286  -18.7597
            17  C8x C    23.2410  -18.0596
            18  N5x N    23.2409  -16.6535
            19  C8x C    22.0284  -15.9536
            20  C8y C    22.0288  -20.1598
            21  C8x C    20.8323  -20.8509
            22  C8x C    20.8326  -22.2509
            23  C8y C    22.0452  -22.9507
            24  C8x C    23.2416  -22.2596
            25  C8x C    23.2413  -20.8596
            26  X   F    22.0454  -24.3600
            27  X   Cl   25.9700  -22.0500
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
///
ENTRY       D05805                      Drug
NAME        Sarmoxicillin (USAN/INN)
FORMULA     C21H27N3O6S
EXACT_MASS  449.1621
MOL_WEIGHT  449.5206
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
            Active form of prodrug: Amoxicillin [DR:D07452]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 67337-44-4
            PubChem: 47207466
            LigandBox: D05805
            NIKKAJI: J19.103E
ATOM        31
            1   C1y C    18.7600   -7.6597
            2   C5x C    18.7600   -9.0315
            3   N1y N    20.1317   -9.0315
            4   C1y C    20.1317   -7.6597
            5   C1y C    21.4348   -9.4428
            6   C1z C    22.2576   -8.3454
            7   S2x S    21.4348   -7.2481
            8   C1a C    23.2179   -9.3056
            9   C1a C    23.2179   -7.3853
            10  C7a C    21.9148  -10.7459
            11  O7a O    23.2864  -10.7459
            12  O6a O    21.0917  -11.8431
            13  N1y N    17.5941   -6.9738
            14  C5x C    16.4282   -7.6597
            15  O5x O    17.5941   -9.7172
            16  O5x O    16.4282   -9.0315
            17  C1y C    15.2375   -6.9786
            18  C8y C    14.0733   -7.6574
            19  N1x N    15.2375   -5.6104
            20  C8x C    12.8883   -6.9733
            21  C8x C    11.7036   -7.6574
            22  C8y C    11.7036   -9.0257
            23  C8x C    12.8883   -9.7098
            24  C8x C    14.0733   -9.0257
            25  C1z C    17.5936   -5.5799
            26  C1a C    18.5643   -4.5959
            27  C1a C    17.0614   -4.3299
            28  O1a O    10.4791   -9.7326
            29  C1b C    24.0070  -11.9942
            30  O2a O    25.4098  -11.9943
            31  C1a C    26.0992  -13.1886
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1
            31   22  28 1
            32   11  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       D05806                      Drug
NAME        Sarpicillin (USAN)
FORMULA     C21H27N3O5S
EXACT_MASS  433.1671
MOL_WEIGHT  433.5212
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
            Methoxymethyl ester of Hetacillin [DR:D01074]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 40966-79-8
            PubChem: 47207467
            LigandBox: D05806
            NIKKAJI: J19.659B
ATOM        30
            1   C1y C    14.0000   -6.0200
            2   C5x C    14.0000   -7.4200
            3   N1y N    15.3300   -7.4200
            4   C1y C    15.3300   -6.0200
            5   C1y C    16.6600   -7.8400
            6   C1z C    17.5000   -6.7200
            7   S2x S    16.6600   -5.6000
            8   C1a C    18.4100   -7.7000
            9   C1a C    18.4100   -5.7400
            10  C7a C    17.1500   -9.1000
            11  O7a O    18.4800   -9.1000
            12  O6a O    16.3100  -10.2200
            13  N1y N    12.8100   -5.3900
            14  C5x C    11.6900   -6.0200
            15  O5x O    12.8100   -8.1200
            16  O5x O    11.6900   -7.4200
            17  C1y C    10.5000   -5.3900
            18  C8y C     9.3100   -6.0200
            19  N1x N    10.5000   -3.9900
            20  C8x C     8.1200   -5.3900
            21  C8x C     6.9300   -6.0200
            22  C8x C     6.9300   -7.4200
            23  C8x C     8.1200   -8.1200
            24  C8x C     9.3100   -7.4200
            25  C1z C    12.8100   -3.9900
            26  C1a C    13.7900   -3.0100
            27  C1a C    12.3200   -2.7300
            28  C1b C    19.2500  -10.3600
            29  O2a O    20.6500  -10.3600
            30  C1a C    21.3500  -11.5500
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   13  25 1
            28   19  25 1
            29   25  26 1
            30   25  27 1
            31   11  28 1
            32   28  29 1
            33   29  30 1
///
ENTRY       D05807                      Drug
NAME        Satraplatin (USAN/INN)
FORMULA     C4H6Cl2O4Pt. C6H13N. NH3
EXACT_MASS  499.0604
MOL_WEIGHT  500.2827
CLASS       Antineoplastic
             DG01679  Platinum compound
REMARK      ATC code: L01XA04
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 129580-63-8
            PubChem: 47207468
            ChEBI: 85609
ATOM        19
            1   N1a N    31.6400  -20.0900
            2   C1y C    30.4276  -20.7900
            3   C1x C    29.2151  -20.0900
            4   C1x C    30.4276  -22.1900
            5   C1x C    28.0027  -20.7900
            6   C1x C    28.0027  -22.1900
            7   C1x C    29.2151  -22.8900
            8   N0  N    31.5000  -17.2900
            9   Z   Pt   33.2500  -18.7600
            10  O7a O    33.2500  -15.7500
            11  X   Cl   35.7000  -17.0800
            12  X   Cl   35.7000  -19.8800
            13  O7a O    33.2500  -21.4200
            14  C7a C    34.4624  -22.1200
            15  C1a C    35.6579  -21.4296
            16  O6a O    34.4625  -23.5198
            17  C7a C    34.4624  -15.0500
            18  C1a C    35.6749  -15.7500
            19  O6a O    34.4624  -13.6502
BOND        17
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   4 1
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 2
            15   10  17 1
            16   17  18 1
            17   17  19 2
///
ENTRY       D05808                      Drug
NAME        Schick test control (USP XXX)
EFFICACY    Diagnostic aid (dermal reactivity indicator)
DBLINKS     PubChem: 47207469
///
ENTRY       D05809                      Drug
NAME        Scopafungin (USAN)
FORMULA     C59H103N3O18
EXACT_MASS  1141.7237
MOL_WEIGHT  1142.4584
SOURCE      Streptomyces hygroscopicus var. enhygrus.
EFFICACY    Antibacterial, Antifungal
COMMENT     Echinocandins
DBLINKS     CAS: 11056-18-1
            PubChem: 47207470
            LigandBox: D05809
            NIKKAJI: J457.021I
ATOM        80
            1   C1c C    17.1500  -19.4600
            2   C1c C    17.1500  -20.8600
            3   C2b C    18.3624  -21.5600
            4   C2b C    19.5749  -20.8600
            5   C7a C    18.3624  -18.7600
            6   C1c C    19.5749  -16.6600
            7   O7a O    18.3624  -17.3600
            8   C1c C    19.5749  -15.2600
            9   C1c C    20.8060  -21.5710
            10  C1c C    22.0112  -20.8753
            11  C2b C    20.8060  -14.5490
            12  C2b C    20.8057  -13.1601
            13  C2b C    22.0062  -12.4666
            14  C2b C    23.1962  -13.1535
            15  C1c C    24.3860  -12.4662
            16  C1c C    25.5763  -13.1532
            17  C1c C    26.7659  -12.4661
            18  C1b C    27.9563  -13.1532
            19  C1c C    29.1459  -12.4660
            20  C1b C    30.3364  -13.1532
            21  C1c C    30.3367  -14.5597
            22  C1b C    31.5292  -15.2481
            23  C1y C    31.5297  -16.6597
            24  C1x C    32.7200  -17.3468
            25  O2x O    30.2952  -17.3730
            26  C1z C    30.3174  -18.7598
            27  C1y C    31.5078  -19.4469
            28  C1y C    32.7201  -18.7468
            29  C1b C    29.1051  -19.4599
            30  C1c C    29.1052  -20.8599
            31  C1c C    27.8928  -21.5601
            32  C1b C    27.8930  -22.9601
            33  C1c C    25.4680  -21.5603
            34  C1c C    25.4681  -22.9603
            35  C1b C    26.6806  -23.6602
            36  C1c C    24.2555  -20.8604
            37  C1b C    23.0431  -21.5606
            38  C1a C    20.8057  -22.9599
            39  O1a O    21.9857  -19.4621
            40  O1a O    24.2553  -19.4604
            41  C1a C    26.6895  -20.8549
            42  O1a O    24.2648  -23.6552
            43  O1a O    30.3288  -21.5663
            44  O1a O    31.5080  -20.8600
            45  O1a O    33.9154  -19.4371
            46  O1a O    29.1050  -18.0598
            47  O1a O    24.3859  -11.0602
            48  O1a O    26.7658  -11.0602
            49  O1a O    29.1458  -11.0602
            50  C1a C    25.5767  -14.5597
            51  C1a C    18.3814  -14.5708
            52  O6a O    19.5579  -19.4504
            53  C1a C    15.9376  -18.7600
            54  O1a O    15.9376  -21.5600
            55  O7a O    31.5287  -13.8710
            56  C7a C    32.7150  -14.5555
            57  C1b C    33.9065  -13.8671
            58  O6a O    32.7155  -15.9598
            59  C6a C    35.0962  -14.5535
            60  O6a O    36.2859  -13.8660
            61  O6a O    35.0967  -15.9597
            62  C1c C    18.3814  -15.9707
            63  C1b C    17.1950  -16.6556
            64  C1c C    16.0034  -15.9673
            65  C1b C    14.8140  -16.6539
            66  C1a C    16.0034  -14.5603
            67  C1b C    13.6239  -15.9664
            68  C1b C    12.4338  -16.6534
            69  C2b C    11.2440  -15.9662
            70  C2b C    10.0537  -16.6533
            71  C1b C     8.8640  -15.9662
            72  C1b C     7.6737  -16.6533
            73  C1b C     6.4840  -15.9662
            74  N1b N     5.2937  -16.6533
            75  C2c C     4.1040  -15.9662
            76  C1a C    20.8061  -15.9709
            77  N1b N     2.9137  -16.6533
            78  C1a C     1.7240  -15.9662
            79  N2a N     4.1041  -14.5602
            80  C1a C    29.0804  -22.2459
BOND        81
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     1   5 1
            5     6   7 1
            6     5   7 1
            7     6   8 1
            8     4   9 1
            9     9  10 1
            10    8  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   24  28 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   33  34 1
            34   34  35 1
            35   32  35 1
            36   33  36 1
            37   36  37 1
            38   10  37 1
            39    9  38 1
            40   10  39 1
            41   36  40 1
            42   33  41 1
            43   34  42 1
            44   30  43 1
            45   27  44 1
            46   28  45 1
            47   26  46 1
            48   15  47 1
            49   17  48 1
            50   19  49 1
            51   16  50 1
            52    5  52 2
            53    1  53 1
            54    2  54 1
            55   21  55 1
            56   55  56 1
            57   56  57 1
            58   56  58 2
            59   57  59 1
            60   59  60 1
            61   59  61 2
            62    6  62 1
            63   62  63 1
            64   62  51 1
            65   63  64 1
            66   64  65 1
            67   64  66 1
            68   65  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 2
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   74  75 1
            77    8  76 1
            78   75  77 1
            79   77  78 1
            80   75  79 2
            81   31  80 1
///
ENTRY       D05810                      Drug
NAME        Seclazone (USAN/INN)
FORMULA     C10H8ClNO3
EXACT_MASS  225.0193
MOL_WEIGHT  225.6284
EFFICACY    Anti-inflammatory, Uricosuric
DBLINKS     CAS: 29050-11-1
            PubChem: 47207471
            LigandBox: D05810
            NIKKAJI: J20.103K
ATOM        15
            1   C8y C     8.2600  -18.8300
            2   C8x C     8.2600  -20.2300
            3   C8x C     9.4724  -20.9300
            4   C8y C    10.6849  -20.2300
            5   C8y C    10.6849  -18.8300
            6   C8x C     9.4724  -18.1300
            7   O2x O    11.8973  -20.9300
            8   C1y C    13.1097  -20.2300
            9   N1y N    13.1097  -18.8300
            10  C5x C    11.8973  -18.1300
            11  C1x C    14.4412  -20.6626
            12  C1x C    15.2641  -19.5300
            13  O2x O    14.4412  -18.3974
            14  O5x O    11.8973  -16.7300
            15  X   Cl    7.0476  -18.1300
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 2
            17    1  15 1
///
ENTRY       D05811                      Drug
NAME        Sedecamycin (USAN/INN)
FORMULA     C27H35NO8
EXACT_MASS  501.2363
MOL_WEIGHT  501.5687
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
COMMENT     17-Membered ring macrolide
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 23477-98-7
            PubChem: 47207472
            LigandBox: D05811
            NIKKAJI: J23.570I
ATOM        36
            1   C1y C    27.0200  -24.5000
            2   C1y C    27.0200  -25.9000
            3   O7x O    28.2100  -26.6000
            4   C7x C    29.4700  -25.9000
            5   C1z C    29.4700  -24.5000
            6   C5x C    28.2100  -23.8000
            7   C1y C    30.6600  -23.8000
            8   C2x C    28.2100  -28.0000
            9   C2y C    29.4700  -28.7000
            10  C2x C    30.6600  -28.0000
            11  C1x C    25.8300  -26.6000
            12  C1y C    25.8300  -28.0000
            13  C2x C    27.0200  -28.7000
            14  C1x C    31.8500  -28.7000
            15  C1y C    33.1100  -28.0000
            16  C2x C    33.1100  -26.6000
            17  C2x C    34.0200  -25.5500
            18  C2y C    33.3200  -24.3600
            19  C2x C    31.9200  -24.6400
            20  N1b N    30.6600  -22.4000
            21  C1a C    29.4700  -30.1000
            22  O6a O    30.6600  -26.6000
            23  C1a C    25.8300  -23.8000
            24  O7a O    24.6400  -28.7000
            25  O1a O    34.3000  -28.7000
            26  O5x O    28.2100  -22.4000
            27  C5a C    31.8500  -21.7000
            28  C5a C    31.8500  -20.3000
            29  C1a C    33.0400  -19.6700
            30  O5a O    30.6600  -19.6000
            31  O5a O    33.0400  -22.4000
            32  C1a C    33.8800  -23.1000
            33  C7a C    23.4219  -28.0099
            34  C1a C    22.2405  -28.7050
            35  O6a O    23.4219  -26.6099
            36  C1a C    29.3300  -23.1000
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     8   9 1
            9     9  10 2
            10    2  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 2
            14   10  14 1
            15   14  15 1
            16   15  16 1
            17   17  18 1
            18   18  19 2
            19   17  16 2
            20    7  19 1
            21    7  20 1 #Down
            22    9  21 1
            23    4  22 2
            24    1  23 1 #Up
            25   12  24 1 #Up
            26   15  25 1 #Up
            27    6  26 2
            28   20  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   27  31 2
            33   18  32 1
            34   24  33 1
            35   33  34 1
            36   33  35 2
            37    5  36 1 #Up
///
ENTRY       D05812                      Drug
NAME        Seglitide acetate (USAN)
FORMULA     C44H56N8O7. C2H4O2
EXACT_MASS  868.4483
MOL_WEIGHT  869.0168
EFFICACY    Antidiabetic, Somatostatin receptor antagonist
COMMENT     somatostatin analog
TARGET      SSTR [HSA:6751 6752 6753 6754 6755] [KO:K04217 K04218 K04219 K04220 K04221]
DBLINKS     CAS: 99248-33-6
            PubChem: 47207473
            LigandBox: D05812
ATOM        63
            1   C1y C    20.9714  -17.6822
            2   C5x C    20.9714  -19.0860
            3   O5x O    22.1872  -19.7880
            4   O5x O    23.4030  -19.0860
            5   C5x C    23.4030  -17.6822
            6   N1y N    22.1872  -16.9803
            7   O5x O    24.6187  -19.7880
            8   C5x C    25.8344  -19.0860
            9   N1x N    25.8344  -17.6822
            10  C1y C    24.6187  -16.9803
            11  N1x N    19.7557  -19.7880
            12  C1y C    19.7557  -21.1918
            13  C5x C    20.9714  -21.8937
            14  O5x O    22.1872  -21.1918
            15  N1x N    20.9714  -23.2975
            16  C1y C    22.1872  -23.9995
            17  C5x C    23.4030  -23.2975
            18  O5x O    23.4030  -21.8937
            19  N1x N    24.6187  -23.9995
            20  C1y C    25.8344  -23.2975
            21  C5x C    25.8344  -21.8937
            22  O5x O    24.6187  -21.1918
            23  N1x N    27.0502  -21.1918
            24  C1y C    27.0502  -19.7880
            25  C1c C    28.2867  -19.0738
            26  C1a C    29.4962  -19.7719
            27  C1a C    28.2864  -17.6823
            28  C1b C    27.0353  -23.9909
            29  C1b C    28.2269  -23.3031
            30  C1b C    29.4209  -23.9925
            31  C1b C    30.6138  -23.3039
            32  N1a N    31.8071  -23.9929
            33  C1b C    22.1872  -25.4031
            34  C8y C    20.9546  -26.1149
            35  C8y C    19.6826  -25.5486
            36  C8y C    18.7510  -26.5833
            37  N4x N    19.4472  -27.7891
            38  C8x C    20.8091  -27.4996
            39  C8x C    19.2488  -24.2135
            40  C8x C    17.8757  -23.9216
            41  C8x C    16.9440  -24.9564
            42  C8x C    17.3778  -26.2915
            43  C1b C    18.5569  -21.8841
            44  C8y C    17.3663  -21.1967
            45  C8x C    17.3662  -19.7882
            46  C8x C    16.1504  -19.0863
            47  C8y C    14.9346  -19.7884
            48  C8x C    14.9348  -21.1969
            49  C8x C    16.1507  -21.8987
            50  O1a O    13.7188  -19.0866
            51  C1a C    19.7557  -16.9803
            52  C1a C    22.1872  -15.5766
            53  C1b C    24.6187  -15.5764
            54  C8y C    25.8365  -14.8733
            55  C8x C    27.0363  -15.5662
            56  C8x C    28.2521  -14.8644
            57  C8x C    28.2522  -13.4606
            58  C8x C    27.0524  -12.7678
            59  C8x C    25.8366  -13.4695
            60  C6a C    37.0300  -21.2800
            61  C1a C    38.2424  -21.9800
            62  O6a O    35.8176  -21.9800
            63  O6a O    37.0300  -19.8800
BOND        66
            1     1   2 1
            2     2   3 2
            3     4   5 2
            4     5   6 1
            5     1   6 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    2  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   23  24 1
            24   24   8 1
            25   24  25 1 #Down
            26   25  26 1
            27   25  27 1
            28   20  28 1 #Down
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   16  33 1 #Up
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   34  38 2
            40   35  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   36  42 2
            45   12  43 1 #Down
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54    1  51 1 #Down
            55    6  52 1
            56   10  53 1 #Down
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   57  58 1
            62   58  59 2
            63   54  59 1
            64   60  61 1
            65   60  62 1
            66   60  63 2
///
ENTRY       D05813                      Drug
NAME        Selamectin (USAN/INN)
FORMULA     C43H63NO11
EXACT_MASS  769.4401
MOL_WEIGHT  769.9604
EFFICACY    Antiparasitic (veterinary)
COMMENT     Avermectin derivative
            veterinary medicine
DBLINKS     CAS: 165108-07-6
            PubChem: 47207474
            ChEBI: 177562
            LigandBox: D05813
ATOM        55
            1   C1z C    22.4700  -13.4400
            2   C1x C    22.4700  -14.8400
            3   O2x O    21.2800  -12.8100
            4   O2x O    23.6600  -14.1400
            5   C1x C    22.4700  -12.1100
            6   C1y C    21.2100  -15.5400
            7   C1y C    20.0200  -13.4400
            8   C1y C    24.8500  -13.5100
            9   C1x C    23.6600  -11.4100
            10  C1x C    20.0200  -14.8400
            11  O7x O    21.2100  -16.9400
            12  C1x C    18.8300  -12.7400
            13  C1y C    24.8500  -12.1100
            14  C1y C    26.0400  -14.1400
            15  C7x C    20.0200  -17.5700
            16  C2x C    17.6400  -13.4400
            17  C1a C    26.0400  -11.4100
            18  C1x C    27.2300  -13.5100
            19  C1x C    26.0400  -15.5400
            20  C1y C    20.0200  -18.9700
            21  C2y C    16.4500  -12.7400
            22  C1z C    18.8300  -19.6000
            23  C2x C    21.2100  -19.6700
            24  C1y C    15.2600  -13.4400
            25  C1a C    16.4500  -11.4100
            26  C1y C    18.8300  -21.0000
            27  C2y C    17.6400  -18.9000
            28  O1a O    18.8300  -18.2000
            29  C2y C    21.2100  -21.0000
            30  O2a O    14.0700  -12.7400
            31  C1y C    15.2600  -14.8400
            32  O2x O    16.4500  -21.0000
            33  C2y C    20.0200  -21.7000
            34  C1x C    16.4500  -19.6000
            35  C2x C    17.6400  -17.5700
            36  C1a C    22.4000  -21.7000
            37  C2x C    16.4500  -15.5400
            38  C1a C    14.0700  -15.5400
            39  C2x C    16.4500  -16.8700
            40  C1x C    27.2300  -16.2400
            41  C1x C    28.4200  -15.5400
            42  C1x C    28.4200  -14.1400
            43  O6a O    21.2100  -18.2700
            44  N2b N    20.0200  -23.0300
            45  O1b O    18.8300  -23.7300
            46  C1y C    12.8800  -13.4400
            47  C1x C    12.8800  -14.7700
            48  O2x O    11.6900  -12.7400
            49  C1y C    11.6900  -15.4700
            50  C1y C    10.4300  -13.4400
            51  C1y C    10.4300  -14.7700
            52  O2a O    11.6900  -16.8700
            53  C1a C    12.8800  -17.5700
            54  C1a C     9.2400  -12.7400
            55  O1a O     9.2400  -15.4700
BOND        61
            1     1   4 1 #Down
            2     1   5 1 #Up
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     6  10 1
            8     6  11 1 #Up
            9     7  12 1
            10    8  13 1
            11    8  14 1 #Up
            12   11  15 1
            13   12  16 1
            14   13  17 1 #Down
            15   14  18 1
            16   14  19 1
            17   20  15 1
            18   16  21 2
            19   18  42 1
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Down
            27   23  29 2
            28   24  30 1 #Down
            29   24  31 1
            30   26  32 1
            31   26  33 1
            32   27  34 1
            33   27  35 2
            34   29  36 1
            35   31  37 1
            36   31  38 1 #Down
            37   35  39 1
            38    7  10 1
            39    9  13 1
            40   29  33 1
            41   32  34 1
            42   37  39 2
            43   19  40 1
            44    1   2 1
            45   40  41 1
            46    1   3 1
            47   41  42 1
            48   15  43 2
            49   33  44 2
            50   44  45 1
            51   46  47 1
            52   46  48 1
            53   47  49 1
            54   48  50 1
            55   49  51 1
            56   49  52 1 #Down
            57   52  53 1
            58   50  51 1
            59   50  54 1 #Down
            60   51  55 1 #Up
            61   46  30 1 #Up
///
ENTRY       D05814                      Drug
NAME        Selenious acid (USP)
FORMULA     H2SeO3
EXACT_MASS  129.9169
MOL_WEIGHT  128.9741
REMARK      Product: D05814<US>
EFFICACY    Supplement (selenium)
DBLINKS     CAS: 7783-00-8
            PubChem: 47207475
            NIKKAJI: J4.497K
ATOM        4
            1   O1a O    12.9500  -13.4400
            2   Z   Se   14.1624  -12.7400
            3   O1a O    15.9349  -13.4400
            4   O0  O    14.1624  -11.3402
BOND        3
            1     1   2 1
            2     2   3 1
            3     2   4 2
///
ENTRY       D05815                      Drug
NAME        Selenium sulfide (USP);
            Exsel (TN)
FORMULA     SeS2
EXACT_MASS  143.8607
MOL_WEIGHT  143.09
REMARK      ATC code: D01AE13 D11AC03
            Product: D05815<US>
EFFICACY    Antifungal
  DISEASE   Tinea versicolor [DS:H01334]
            Seborrheic dermatitis [DS:H01652]
COMMENT     Treatment of seborrheic dermatitis
DBLINKS     CAS: 7488-56-4
            PubChem: 47207476
            NIKKAJI: J202.849B
ATOM        3
            1   S0  S    12.3200  -14.4200
            2   Z   Se   13.7200  -14.4200
            3   S0  S    15.6800  -14.4200
BOND        2
            1     1   2 2
            2     2   3 2
///
ENTRY       D05816                      Drug
NAME        Selenomethionine Se 75 (USAN/INN);
            Sethotope (TN)
FORMULA     C5H11NO2Se
EXACT_MASS  192.0015
MOL_WEIGHT  196.1063
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (pancreas function determination)
DBLINKS     CAS: 1187-56-0
            PubChem: 47207477
            NIKKAJI: J9.486B
ATOM        9
            1   O6a O    13.1600  -11.4800
            2   C6a C    14.3724  -12.1800
            3   C1c C    15.5849  -11.4800
            4   C1b C    16.7973  -12.1800
            5   C1b C    18.0097  -11.4800
            6   Z   Se   19.2222  -12.6000
            7   C1a C    20.4346  -11.4800
            8   O6a O    14.3724  -13.5798
            9   N1a N    15.5849  -10.0802
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 1 #Up
///
ENTRY       D05817                      Drug
NAME        Seletracetam (USAN/INN)
FORMULA     C10H14F2N2O2
EXACT_MASS  232.1023
MOL_WEIGHT  232.2272
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02038  Piracetam antiepileptic
EFFICACY    Anticonvulsant, Antiepileptic, Synaptic vesicle modulator
COMMENT     Piracetam derivative
            Treatment of epilepsy, hyperkinetic movement disorders
TARGET      SV2A [HSA:9900] [KO:K06258]
DBLINKS     CAS: 357336-74-4
            PubChem: 47207478
            ChEBI: 188602
            LigandBox: D05817
ATOM        16
            1   N1y N    17.5700  -19.5300
            2   C1c C    18.7600  -18.8300
            3   C5x C    16.4500  -18.6900
            4   C1x C    17.1500  -20.8600
            5   C5a C    20.0200  -19.5300
            6   C1x C    15.3300  -19.5300
            7   O5x O    16.4500  -17.2900
            8   C1y C    15.7500  -20.8600
            9   N1a N    21.2100  -18.8300
            10  O5a O    20.0200  -20.9300
            11  C2b C    15.0500  -22.0500
            12  C2c C    13.6500  -22.0500
            13  X   F    12.9500  -20.8600
            14  X   F    12.9500  -23.2400
            15  C1b C    18.7428  -17.4301
            16  C1a C    19.9592  -16.7076
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    8  11 1 #Down
            12   11  12 2
            13   12  13 1
            14   12  14 1
            15    2  15 1 #Up
            16   15  16 1
///
ENTRY       D05818                      Drug
NAME        Selodenoson (USAN/INN)
FORMULA     C17H24N6O4
EXACT_MASS  376.1859
MOL_WEIGHT  376.4103
EFFICACY    Antiarrhythmic, Adenosine A1 receptor agonist
COMMENT     Adenosine derivative
            Management of atrial fibrillation and atrial flutter
TARGET      ADORA1 [HSA:134] [KO:K04265]
DBLINKS     CAS: 110299-05-3
            PubChem: 47207479
            LigandBox: D05818
ATOM        27
            1   N4y N    32.1666  -16.3792
            2   C8y C    33.1642  -17.2118
            3   C1y C    30.8674  -16.7967
            4   C8x C    32.7697  -15.0208
            5   C8y C    34.4828  -16.4181
            6   N5x N    33.1679  -18.6466
            7   O2x O    29.7211  -15.9443
            8   C1y C    30.4383  -18.0547
            9   N5x N    34.2208  -15.1602
            10  C8y C    35.6850  -17.0837
            11  C8x C    34.4366  -19.3595
            12  C1y C    28.6159  -16.7379
            13  C1y C    29.0451  -18.0547
            14  O1a O    30.8497  -19.3949
            15  N5x N    35.7120  -18.5855
            16  N1b N    36.8667  -16.3659
            17  O1a O    28.5982  -19.3891
            18  C1y C    38.0962  -17.0398
            19  C1x C    38.0455  -18.4222
            20  C1x C    39.3439  -18.8921
            21  C1x C    40.1921  -17.8024
            22  C1x C    39.4179  -16.6590
            23  C5a C    27.2959  -16.3055
            24  N1b N    26.0716  -16.9815
            25  O5a O    27.3235  -14.9102
            26  C1b C    24.8647  -16.2540
            27  C1a C    23.6341  -16.9339
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   13  17 1 #Down
            17    5   9 1
            18   11  15 1
            19   12  13 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  22 1
            26   12  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   26  27 1
///
ENTRY       D05819                      Drug
NAME        Semaxanib (USAN/INN)
FORMULA     C15H14N2O
EXACT_MASS  238.1106
MOL_WEIGHT  238.2845
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 194413-58-6
            PubChem: 47207480
            ChEBI: 91083
            PDB-CCD: X2M
            LigandBox: D05819
ATOM        18
            1   C8x C    17.9900  -18.9700
            2   C8x C    17.9900  -20.3700
            3   C8x C    19.1800  -21.0700
            4   C8y C    20.4400  -20.3700
            5   C8y C    20.4400  -18.9700
            6   C8x C    19.1800  -18.2700
            7   C2y C    21.7700  -20.7900
            8   C5x C    22.5400  -19.6700
            9   N1x N    21.7700  -18.5500
            10  O5x O    23.9400  -19.6700
            11  C2b C    21.7700  -22.1900
            12  C8y C    22.9600  -22.8900
            13  C8y C    22.9600  -24.2900
            14  C1a C    21.7000  -24.9900
            15  N4x N    24.2900  -22.4700
            16  C8y C    25.1300  -23.5900
            17  C8x C    24.2900  -24.7100
            18  C1a C    26.5300  -23.5900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   16  18 1
///
ENTRY       D05820                      Drug
NAME        Semduramicin (USAN/INN)
FORMULA     C45H76O16
EXACT_MASS  872.5133
MOL_WEIGHT  873.0753
REMARK      Same as: C22197
            Chemical structure group: DG01222
EFFICACY    Coccidiostat
COMMENT     ionophore
DBLINKS     CAS: 113378-31-7
            PubChem: 47207481
            LigandBox: D05820
            NIKKAJI: J436.950E
ATOM        61
            1   C1z C    23.7033  -28.2323
            2   O2x O    25.0395  -29.2418
            3   O2x O    23.0264  -29.3969
            4   C1x C    24.3741  -27.0560
            5   C1x C    23.0323  -27.0689
            6   C1z C    26.3945  -28.2264
            7   C1y C    21.6844  -29.3911
            8   C1x C    25.7163  -27.0560
            9   C1y C    21.6961  -27.0689
            10  C1y C    27.7367  -28.2264
            11  C1c C    21.0003  -30.5546
            12  C1y C    21.0191  -28.2264
            13  O1a O    21.0132  -25.8866
            14  O2x O    29.1266  -29.2418
            15  C1x C    28.4077  -27.0501
            16  C1y C    19.6525  -30.5546
            17  C1a C    21.6656  -31.7194
            18  C1a C    19.6642  -28.2147
            19  C1z C    30.4266  -28.2147
            20  C1x C    29.7497  -27.0501
            21  C1y C    18.9755  -31.7194
            22  C1y C    31.7757  -28.2147
            23  C1a C    31.0861  -27.0443
            24  C1y C    17.6277  -31.7194
            25  O2a O    19.6409  -32.8830
            26  O2x O    33.1470  -29.1705
            27  O1a O    16.9380  -32.8830
            28  C1y C    34.4601  -28.2090
            29  C1x C    33.7830  -27.0443
            30  C1y C    35.8019  -28.2090
            31  O2x O    36.4671  -29.3724
            32  C1y C    36.4857  -27.0443
            33  C1z C    37.8164  -29.3783
            34  C1x C    37.8221  -27.0501
            35  C1a C    35.7962  -25.8749
            36  C1y C    38.4931  -28.2206
            37  C1a C    39.1934  -29.3724
            38  O1a O    37.8033  -30.7564
            39  C1a C    39.8412  -28.2147
            40  O2a O    32.4175  -25.6922
            41  C1a C    26.3863  -29.7786
            42  C1y C    32.4810  -27.0298
            43  O2x O    18.9755  -29.2956
            44  C1z C    17.6277  -29.2956
            45  C1y C    16.9281  -30.5076
            46  C1a C    15.5341  -30.5076
            47  C1a C    18.9374  -34.0898
            48  C1b C    16.9418  -28.1080
            49  C6a C    17.6275  -26.9202
            50  O6a O    19.0321  -26.9201
            51  O6a O    16.9402  -25.7301
            52  O1a O    16.2285  -29.2956
            53  C1y C    33.4069  -24.7027
            54  C1x C    34.8061  -24.7027
            55  C1x C    35.5058  -23.4909
            56  C1y C    34.8061  -22.2791
            57  C1y C    33.4069  -22.2791
            58  O2x O    32.7072  -23.4909
            59  C1a C    32.6907  -21.0378
            60  O2a O    35.5067  -21.0659
            61  C1a C    36.8733  -21.0661
BOND        67
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    19  22 1
            10   19  23 1 #Down
            11   21  24 1
            12   21  25 1 #Down
            13   22  26 1
            14   22  42 1
            15   24  27 1 #Up
            16   26  28 1
            17   42  29 1
            18   28  30 1
            19   30  31 1
            20   30  32 1
            21   31  33 1
            22   32  34 1
            23   32  35 1 #Up
            24   33  36 1
            25   33  37 1 #Down
            26   33  38 1 #Up
            27   36  39 1 #Up
            28    6   8 1
            29    9  12 1
            30   19  20 1
            31   28  29 1
            32   34  36 1
            33    1   2 1 #Up
            34    1   3 1
            35    1   4 1 #Down
            36    1   5 1
            37    6   2 1
            38   42  40 1 #Up
            39    7   3 1
            40    4   8 1
            41    5   9 1
            42    6  41 1 #Down
            43    6  10 1
            44    7  11 1
            45    7  12 1
            46    9  13 1 #Up
            47   16  43 1
            48   43  44 1
            49   44  45 1
            50   24  45 1
            51   45  46 1 #Down
            52   25  47 1
            53   44  48 1 #Up
            54   48  49 1
            55   49  50 1
            56   49  51 2
            57   44  52 1 #Down
            58   53  40 1 #Down
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   53  58 1
            65   57  59 1 #Down
            66   56  60 1 #Up
            67   60  61 1
///
ENTRY       D05821                      Drug
NAME        Semparatide acetate (USAN);
            Semparatide acetate hydrate
FORMULA     C175H300N56O51. (C2H4O2)x. yH2O
SEQUENCE    Ala Val Ser Glu His Gln Leu Leu His Asp Lys Gly Lys Ser Ile Gln
            Asp Leu Arg Arg Arg Glu Leu Leu Glu Lys Leu Leu Glu Lys Leu His
            Thr Ala-NH2
  TYPE      Peptide
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
EFFICACY    Osteoporosis agent, Osteogenesis stimulant
COMMENT     Shorten time for fracture healing (parathyroid-hormone-related peptide)
INTERACTION  
DBLINKS     CAS: 188106-30-1
            PubChem: 47207482
///
ENTRY       D05822                      Drug
NAME        Semustine (USAN/INN)
FORMULA     C10H18ClN3O2
EXACT_MASS  247.1088
MOL_WEIGHT  247.7218
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      Same as: C07640
            ATC code: L01AD03
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Nitrosourea
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 13909-09-6
            PubChem: 47207483
            ChEBI: 6863
            LigandBox: D05822
            NIKKAJI: J8.456E
ATOM        16
            1   C1y C    36.8900  -18.8300
            2   N1b N    38.0800  -19.4600
            3   C1x C    35.6300  -19.5300
            4   C1x C    36.8900  -17.4300
            5   C5a C    39.2700  -18.8300
            6   C1x C    34.4400  -18.8300
            7   C1x C    35.6300  -16.6600
            8   N1c N    40.4600  -19.5300
            9   O5a O    39.2700  -17.4300
            10  C1y C    34.4400  -17.4300
            11  C1b C    41.7200  -18.8300
            12  N2b N    40.4600  -20.9300
            13  C1a C    33.1800  -16.7300
            14  C1b C    42.9100  -19.5300
            15  O3a O    39.2700  -21.5600
            16  X   Cl   44.1000  -18.8300
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16    7  10 1
///
ENTRY       D05824                      Drug
NAME        Sepazonium chloride (USAN/INN)
FORMULA     C26H23Cl4N2O. Cl
EXACT_MASS  554.0253
MOL_WEIGHT  556.7386
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 54143-54-3
            PubChem: 47207485
            LigandBox: D05824
            NIKKAJI: J244.930G
ATOM        34
            1   C1b C    32.0578  -15.9893
            2   C8y C    33.2685  -15.2851
            3   O2a O    30.8531  -15.2851
            4   C1c C    29.6426  -15.9893
            5   C8y C    28.4378  -15.2851
            6   C8y C    27.2330  -15.9893
            7   C8x C    28.4378  -13.8882
            8   C8x C    26.0165  -15.2851
            9   C8x C    27.2330  -13.1897
            10  C8y C    26.0165  -13.8882
            11  X   Cl   24.8000  -13.1897
            12  X   Cl   27.2359  -17.3860
            13  C8x C    34.5191  -16.0014
            14  C8x C    35.7282  -15.2977
            15  C8y C    35.7233  -13.8989
            16  C8x C    34.4726  -13.1826
            17  C8y C    33.2635  -13.8863
            18  C1b C    29.6407  -17.4158
            19  N4y N    30.8670  -18.1260
            20  X   Cl   32.0473  -13.1700
            21  X   Cl   36.9408  -13.1900
            22  C8x C    30.8670  -19.5260
            23  C8x C    32.1985  -19.9587
            24  N5y N    33.0214  -18.8260 #+
            25  C8x C    32.1985  -17.6934
            26  C1b C    34.4400  -18.8260
            27  C1b C    35.1418  -20.0414
            28  C8y C    36.5398  -20.0413
            29  C8x C    37.2308  -21.2377
            30  C8x C    38.6308  -21.2375
            31  C8x C    39.3306  -20.0249
            32  C8x C    38.6396  -18.8285
            33  C8x C    37.2396  -18.8288
            34  X   Cl   33.0889  -21.1929 #-
BOND        36
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2
            12    6  12 1
            13    2  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    2  17 1
            19    4  18 1
            20   18  19 1
            21   17  20 1
            22   15  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
///
ENTRY       D05825                      Drug
NAME        Seprilose (USAN/INN)
FORMULA     C16H30O6
EXACT_MASS  318.2042
MOL_WEIGHT  318.4058
EFFICACY    Antirheumatic
DBLINKS     CAS: 133692-55-4
            PubChem: 47207486
            LigandBox: D05825
ATOM        22
            1   C1y C    30.2089  -16.3574
            2   C1y C    28.8109  -16.3574
            3   C1y C    28.3914  -15.0291
            4   O2x O    29.5099  -14.1903
            5   C1y C    30.6284  -15.0291
            6   O2x O    27.6924  -17.1962
            7   C1z C    26.5740  -16.3574
            8   O2x O    26.9934  -15.0291
            9   C1a C    25.3632  -15.6583
            10  C1a C    25.8749  -17.5681
            11  O2a O    31.0355  -17.4850
            12  C1c C    31.9596  -14.6017
            13  C1b C    33.1572  -15.3276
            14  O1a O    34.3913  -14.6405
            15  O1a O    31.9761  -13.2188
            16  C1b C    32.3354  -16.7918
            17  C1b C    33.5243  -17.5477
            18  C1b C    34.7562  -16.9049
            19  C1b C    35.9335  -17.6532
            20  C1b C    37.1646  -17.0106
            21  C1b C    38.3422  -17.7591
            22  C1a C    39.5730  -17.1165
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     7   8 1
            9     3   8 1
            10    7   9 1
            11    7  10 1
            12    1  11 1 #Down
            13   12  13 1
            14   13  14 1
            15    5  12 1
            16   12  15 1 #Down
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
///
ENTRY       D05826                      Drug
NAME        Seproxetine hydrochloride (USAN)
FORMULA     C16H16F3NO. HCl
EXACT_MASS  331.0951
MOL_WEIGHT  331.7605
EFFICACY    Antidepressant
COMMENT     Fluoxetine derivative
            Seproxetine is the active metabolite of Fluoxetine [DR:D00326].
DBLINKS     CAS: 127685-30-7
            PubChem: 47207487
            LigandBox: D05826
ATOM        22
            1   C1c C    22.0029  -18.2503
            2   C1b C    20.7753  -17.5428
            3   C1b C    19.5595  -18.2443
            4   N1a N    18.3317  -17.5370
            5   O2a O    23.2306  -17.5428
            6   C8y C    24.4524  -18.2503
            7   C8x C    24.4524  -19.6590
            8   C8x C    25.6741  -17.5428
            9   C8x C    25.6682  -20.3664
            10  C8x C    26.8959  -18.2503
            11  C8y C    26.8959  -19.6649
            12  C1d C    28.1174  -20.3721
            13  X   F    29.4329  -21.0094
            14  X   F    28.7079  -19.3725
            15  X   F    27.4277  -21.5062
            16  C8y C    22.0029  -19.6590
            17  C8x C    20.7695  -20.3664
            18  C8x C    23.2246  -20.3664
            19  C8x C    20.7695  -21.7808
            20  C8x C    23.2246  -21.7808
            21  C8x C    22.0029  -22.4884
            22  X   Cl   32.7722  -21.2868
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   6 1
            5     6   7 2
            6     6   8 1
            7     7   9 1
            8     8  10 2
            9     9  11 2
            10   11  12 1
            11   12  13 1
            12   12  14 1
            13   12  15 1
            14   10  11 1
            15    1   5 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   20  21 2
            22    1  16 1 #Down
///
ENTRY       D05827                      Drug
NAME        Seractide acetate (USAN);
            Seractide acetate hydrate;
            Acthar gel-syntehtic (TN)
FORMULA     C207H308N56O58S. (C2H4O2)x. xH2O
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
EFFICACY    Melanocortin 2 receptor agonist
COMMENT     syntheses Adrenocorticotrophic hormone (ACTH) [CPD:C02017]
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 39295-97-1
            PubChem: 47207488
///
ENTRY       D05828                      Drug
NAME        Serazapine hydrochloride (USAN)
FORMULA     C22H23N3O2. HCl
EXACT_MASS  397.1557
MOL_WEIGHT  397.8979
EFFICACY    Antianxiety
DBLINKS     CAS: 117581-05-2
            PubChem: 47207489
            LigandBox: D05828
ATOM        28
            1   N1y N    35.2800  -35.3500
            2   C8y C    36.1200  -34.1600
            3   C8y C    35.7700  -32.8300
            4   C1x C    34.5100  -32.2700
            5   C1y C    33.8800  -35.3500
            6   N4y N    33.2500  -32.9000
            7   C8y C    32.9700  -34.2300
            8   C8x C    36.8200  -31.8500
            9   C8x C    38.1500  -32.2700
            10  C8x C    38.5000  -33.6000
            11  C8x C    37.4500  -34.5800
            12  C1x C    35.9800  -36.4700
            13  C1x C    35.3500  -37.7300
            14  N1y N    33.9500  -37.7300
            15  C1x C    33.1800  -36.5400
            16  C8y C    31.6400  -34.3700
            17  C8y C    31.0800  -33.1100
            18  C8y C    32.0600  -32.2000
            19  C8x C    29.7500  -32.6900
            20  C8x C    29.4700  -31.3600
            21  C8x C    30.4500  -30.4500
            22  C8x C    31.7800  -30.8700
            23  C7a C    30.9400  -35.5600
            24  O7a O    29.5400  -35.5600
            25  O6a O    31.6400  -36.7500
            26  C1a C    28.8400  -36.7500
            27  C1a C    33.2500  -38.9900
            28  X   Cl   41.5100  -34.4400
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    5  15 1
            18    7  16 2
            19   16  17 1
            20   17  18 1
            21    6  18 1
            22   17  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   18  22 2
            27   16  23 1
            28   23  24 1
            29   23  25 2
            30   24  26 1
            31   14  27 1
///
ENTRY       D05829                      Drug
NAME        Sergolexole maleate (USAN)
FORMULA     C26H36N2O3. C4H4O4
EXACT_MASS  540.2836
MOL_WEIGHT  540.6478
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
EFFICACY    Antimigraine, Serotonin 5-HT2 receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 108674-87-9
            PubChem: 47207490
            LigandBox: D05829
ATOM        39
            1   C8x C    19.4405  -16.7152
            2   C8x C    19.4405  -18.1074
            3   C8y C    20.6241  -18.8036
            4   C8x C    20.6936  -16.0190
            5   C8y C    21.8075  -16.7152
            6   C8y C    21.8075  -18.1074
            7   C8y C    22.9910  -18.8036
            8   C1x C    24.1744  -18.1074
            9   C1y C    23.0606  -16.0886
            10  C1y C    24.1744  -16.7848
            11  N1y N    25.4278  -16.0186
            12  C1x C    25.4275  -14.7659
            13  C1y C    24.2441  -14.0697
            14  C1x C    23.0606  -14.6963
            15  C7a C    24.2441  -12.6775
            16  O7a O    25.4275  -11.9813
            17  C1y C    26.6109  -12.6775
            18  C1x C    27.7944  -12.0509
            19  C1x C    28.9779  -12.7471
            20  N4y N    20.6241  -20.1263
            21  C8x C    22.9910  -20.1263
            22  C1c C    19.6494  -21.1009
            23  C1a C    18.2571  -21.1009
            24  C1a C    20.3456  -22.3067
            25  O6a O    23.0300  -11.9897
            26  C1x C    26.6297  -14.0718
            27  C1x C    27.8118  -14.8134
            28  C1y C    28.9952  -14.1868
            29  C1a C    26.6261  -16.7937
            30  O2a O    30.1976  -14.9010
            31  C1a C    31.3937  -14.2298
            32  C6a C    33.8285  -20.7762
            33  C2b C    33.1534  -19.6115
            34  O6a O    33.2289  -22.0164
            35  O6a O    35.1791  -20.7699
            36  C2b C    31.5365  -19.6177
            37  C6a C    30.8675  -20.7885
            38  O6a O    29.5169  -20.7885
            39  O6a O    31.5490  -22.0225
BOND        42
            1     6   7 1
            2    13  15 1 #Up
            3     7   8 1
            4    15  16 1
            5     8  10 1
            6    16  17 1
            7     9   5 1
            8    17  18 1
            9     5   4 2
            10    4   1 1
            11    1   2 2
            12    2   3 1
            13    3   6 2
            14   18  19 1
            15    9  10 1
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   13  14 1
            20    3  20 1
            21   14   9 1
            22    7  21 2
            23   20  21 1
            24    5   6 1
            25   20  22 1
            26   22  23 1
            27   22  24 1
            28   15  25 2
            29   17  26 1
            30   26  27 1
            31   27  28 1
            32   28  19 1
            33   11  29 1
            34   28  30 1
            35   30  31 1
            36   32  33 1
            37   32  34 1
            38   32  35 2
            39   33  36 2
            40   36  37 1
            41   37  38 1
            42   37  39 2
///
ENTRY       D05830                      Drug
NAME        Sermetacin (USAN/INN)
FORMULA     C22H21ClN2O6
EXACT_MASS  444.1088
MOL_WEIGHT  444.8649
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 57645-05-3
            PubChem: 47207491
            LigandBox: D05830
            NIKKAJI: J14.534C
ATOM        31
            1   C8y C    22.6554  -22.4616
            2   C8y C    22.6484  -23.9335
            3   C1a C    23.9306  -24.6825
            4   C5a C    25.2201  -22.4807
            5   C1b C    23.9377  -21.7318
            6   C8y C    20.3158  -23.8196
            7   C8y C    20.3158  -22.4665
            8   N4y N    21.4947  -24.5066
            9   C8x C    19.1306  -24.4879
            10  C8x C    19.1306  -21.7805
            11  C5a C    21.4595  -25.8460
            12  C8x C    17.9704  -23.8196
            13  C8y C    17.9704  -22.4665
            14  C8y C    20.6418  -26.3024
            15  O2a O    16.8110  -21.8051
            16  C8x C    19.4521  -25.6400
            17  C8x C    20.6399  -27.6611
            18  C1a C    15.6436  -22.4851
            19  C8x C    18.2837  -26.3227
            20  C8x C    19.4905  -28.3393
            21  C8y C    18.3031  -27.6689
            22  X   Cl   17.1601  -28.3582
            23  N1b N    26.5023  -21.7440
            24  O5a O    25.2201  -23.9527
            25  O5a O    22.6587  -26.5714
            26  C1c C    27.7424  -22.4700
            27  C1b C    28.9549  -21.7700
            28  O1a O    30.1673  -22.4700
            29  C6a C    27.7382  -23.8699
            30  O6a O    26.5100  -24.5742
            31  O6a O    28.9349  -24.5657
BOND        33
            1     6   7 2
            2     6   8 1
            3     6   9 1
            4     7   1 1
            5     7  10 1
            6     8   2 1
            7     8  11 1
            8     9  12 2
            9    10  13 2
            10   11  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   17  20 2
            17   19  21 2
            18   21  22 1
            19   12  13 1
            20   20  21 1
            21    4   5 1
            22    4  23 1
            23    5   1 1
            24    4  24 2
            25    1   2 2
            26    2   3 1
            27   11  25 2
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 1 #Up
            32   29  30 2
            33   29  31 1
///
ENTRY       D05831                      Drug
NAME        Sevirumab (USAN/INN)
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
TARGET      HCMV glycoprotein H [KO:K22777]
DBLINKS     CAS: 138660-96-5
            PubChem: 47207492
///
ENTRY       D05832                      Drug
NAME        Sibenadet hydrochloride (USAN);
            Viozan (TN)
FORMULA     C22H28N2O5S2. HCl
EXACT_MASS  500.1206
MOL_WEIGHT  501.0591
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist, Dopamine D2 receptor agonist
COMMENT     Treatment of symptoms of chronic obstructive pulmonary disease
TARGET      ADRB2 [HSA:154] [KO:K04142]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 154189-24-9
            PubChem: 47207493
            LigandBox: D05832
ATOM        32
            1   C8y C    21.1774  -16.8165
            2   C8y C    21.1774  -18.2157
            3   C8x C    22.3901  -18.9154
            4   C8x C    23.6028  -18.2157
            5   C8y C    23.6028  -16.8165
            6   C8y C    22.3901  -16.1168
            7   C1b C    26.0282  -16.8165
            8   C1b C    24.8156  -16.1168
            9   N1b N    27.2408  -16.1168
            10  C1b C    28.4536  -16.8165
            11  S2x S    22.0995  -14.7473
            12  C8y C    20.7071  -14.6005
            13  N4x N    20.1373  -15.8793
            14  O5x O    19.9988  -13.3731
            15  O1a O    19.9963  -18.8979
            16  C1b C    29.6473  -16.1263
            17  S4a S    30.8726  -16.8332
            18  C1b C    32.0971  -16.1260
            19  C1b C    33.3224  -16.8337
            20  C1b C    34.5476  -16.1269
            21  O2a O    35.7717  -16.8347
            22  C1b C    36.9982  -16.1281
            23  C1b C    38.2210  -16.8359
            24  C8y C    39.4187  -16.1467
            25  C8x C    40.6336  -16.8504
            26  C8x C    41.8470  -16.1521
            27  C8x C    41.8489  -14.7521
            28  C8x C    40.6340  -14.0484
            29  C8x C    39.4206  -14.7467
            30  O3c O    29.8827  -17.8232
            31  O3c O    31.8626  -17.8232
            32  X   Cl   40.3200  -19.7400
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14    1  13 1
            15   12  14 2
            16    2  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   17  30 2
            33   17  31 2
///
ENTRY       D05833                      Drug
NAME        Sibopirdine (USAN/INN)
FORMULA     C23H18N4. H2O
EXACT_MASS  368.1637
MOL_WEIGHT  368.4311
EFFICACY    Dementia therapeutic agent
COMMENT     Alzheimer's disease treatment (cognition enhancer)
DBLINKS     CAS: 139781-09-2
            PubChem: 47207494
            LigandBox: D05833
ATOM        28
            1   C8x C    20.1313  -18.2143
            2   C8x C    20.5586  -19.5567
            3   N5x N    21.9348  -19.8579
            4   C8y C    22.8838  -18.8166
            5   C8y C    22.4565  -17.4742
            6   C8x C    21.0803  -17.1730
            7   C8y C    24.2926  -18.8252
            8   C8y C    24.7360  -17.4879
            9   C1z C    23.6013  -16.6530
            10  N5x N    25.2288  -19.8777
            11  C8x C    26.6087  -19.5932
            12  C8x C    27.0520  -18.2559
            13  C8x C    26.1157  -17.2033
            14  C1b C    24.5974  -15.6569
            15  C1b C    22.6050  -15.6569
            16  C8y C    21.2516  -15.6672
            17  C8y C    25.9346  -15.6625
            18  C8x C    20.5416  -14.4919
            19  C8x C    19.1331  -14.5199
            20  N5x N    18.4531  -15.7536
            21  C8x C    19.1630  -16.9289
            22  C8x C    20.5715  -16.9709
            23  C8x C    26.6151  -16.8527
            24  C8x C    28.0239  -16.8587
            25  N5x N    28.7333  -15.6416
            26  C8x C    28.0528  -14.4513
            27  C8x C    26.6440  -14.4454
            28  O0  O    31.0100  -19.1800
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
            16    9  14 1
            17    9  15 1
            18   15  16 1
            19   14  17 1
            20   16  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   16  22 1
            26   17  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   17  27 1
///
ENTRY       D05834                      Drug
NAME        Sibrafiban (USAN/INN)
FORMULA     C20H28N4O6
EXACT_MASS  420.2009
MOL_WEIGHT  420.4595
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
EFFICACY    Antithrombotic, Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Fibrinogen receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 172927-65-0
            PubChem: 47207495
            ChEBI: 177667
            LigandBox: D05834
ATOM        30
            1   C8x C    18.3400  -19.7400
            2   C8y C    18.3400  -18.3400
            3   C8x C    19.5300  -17.5700
            4   C8x C    20.7900  -18.3400
            5   C8y C    20.7900  -19.7400
            6   C8x C    19.5300  -20.4400
            7   C5a C    21.9800  -20.4400
            8   C2c C    17.0800  -17.5700
            9   N1a N    15.8900  -18.2700
            10  N2b N    17.0800  -16.1700
            11  N1b N    23.2400  -19.7400
            12  O5a O    21.9800  -21.8400
            13  C1c C    24.4300  -20.4400
            14  C5a C    25.6200  -19.7400
            15  C1a C    24.4300  -21.8400
            16  N1y N    26.8100  -20.4400
            17  O5a O    25.6200  -18.3400
            18  C1x C    28.0000  -19.7400
            19  C1x C    29.1900  -20.4400
            20  C1y C    29.1900  -21.8400
            21  C1x C    28.0000  -22.5400
            22  C1x C    26.8100  -21.8400
            23  O2a O    30.4500  -22.5400
            24  C1b C    31.6400  -21.8400
            25  C7a C    32.8300  -22.5400
            26  O7a O    34.0200  -21.8400
            27  C1b C    35.2800  -22.5400
            28  C1a C    36.4700  -21.8400
            29  O6a O    32.8300  -23.9400
            30  O1b O    15.8676  -15.4700
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1
            12    7  12 2
            13   11  13 1
            14   13  14 1
            15   13  15 1 #Down
            16   14  16 1
            17   14  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   25  29 2
            31   10  30 1
///
ENTRY       D05837                      Drug
NAME        Silandrone (USAN/INN)
FORMULA     C22H36O2Si
EXACT_MASS  360.2485
MOL_WEIGHT  360.6055
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
EFFICACY    Anabolic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 5055-42-5
            PubChem: 47207498
            ChEBI: 177400
            NIKKAJI: J8.804H
ATOM        25
            1   C1x C    27.3714  -18.7617
            2   C5x C    27.3714  -20.1618
            3   C2x C    28.5840  -20.8619
            4   C2y C    29.7966  -20.1618
            5   C1z C    29.7966  -18.7617
            6   C1x C    28.5840  -18.0616
            7   C1x C    31.0091  -20.8619
            8   C1x C    32.2216  -20.1618
            9   C1y C    32.2216  -18.7617
            10  C1y C    31.0091  -18.0616
            11  C1y C    33.4342  -18.0616
            12  C1z C    33.4342  -16.6615
            13  C1x C    32.2216  -15.9614
            14  C1x C    31.0091  -16.6615
            15  O5x O    26.1589  -20.8619
            16  C1a C    29.7966  -17.3615
            17  C1a C    33.4342  -15.2613
            18  C1x C    35.8591  -18.0616
            19  C1x C    35.8591  -16.6615
            20  C1y C    34.6467  -15.9615
            21  O2a O    34.6373  -14.4112
            22  Z   Si   36.0375  -14.4112
            23  C1a C    37.4376  -14.4112
            24  C1a C    36.0376  -13.0212
            25  C1a C    36.0374  -15.8213
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   20  21 1 #Up
///
ENTRY       D05838                      Drug
NAME        Silica, dental-type (NF)
EFFICACY    Pharmaceutic aid
DBLINKS     PubChem: 47207499
///
ENTRY       D05839                      Drug
NAME        Siliceous earth, purified (NF)
FORMULA     SiO2
EXACT_MASS  59.9668
MOL_WEIGHT  60.0843
EFFICACY    Pharmaceutic aid (filtering medium)
DBLINKS     CAS: 7631-86-9
            PubChem: 47207500
            NIKKAJI: J203.750E J43.598H
ATOM        3
            1   Z   Si   10.2200  -12.8100
            2   O0  O    11.8300  -12.8100
            3   O0  O     8.8200  -12.8100
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D05840                      Drug
NAME        Silver nitrate, toughened (USP)
FORMULA     2Ag. NO3. Cl
EXACT_MASS  310.7669
MOL_WEIGHT  313.1943
REMARK      ATC code: D08AL01 S01AX02
            Chemical structure group: DG00429
            Product (DG00429): D01730<JP>
EFFICACY    Caustic
COMMENT     A mixture of Silver nitrate [DR:D01730] and Silver chloride
DBLINKS     CAS: 8007-31-6
            PubChem: 47207501
            LigandBox: D05840
ATOM        7
            1   O3a O    25.7381  -19.4367 #-
            2   N2b N    24.5608  -18.7597 #+
            3   O3a O    23.2498  -19.4408 #-
            4   O3a O    24.5476  -17.3952
            5   Z   Ag   20.9476  -18.6433 #+
            6   Z   Ag   30.2400  -18.5500 #+
            7   X   Cl   32.8300  -18.6200 #-
BOND        3
            1     2   3 1
            2     2   4 2
            3     1   2 1
///
ENTRY       D05841                      Drug
NAME        Simethicone (USP);
            Gas-X (TN)
FORMULA     C4H12Si(C2H6OSi)n. SiO2
EFFICACY    Antiflatulent
COMMENT     Component of Sonorx (TN)
DBLINKS     CAS: 8050-81-5
            PubChem: 47207502
ATOM        12
            1   O2a O    32.0605  -18.5500
            2   Z   Si   33.4658  -18.5500
            3   Z   Si   29.0509  -18.5500
            4   C1a C    33.4542  -17.1505
            5   C1a C    33.4542  -19.9495
            6   C1a C    27.6514  -18.5442
            7   C1a C    29.0451  -17.1505
            8   C1a C    29.0451  -19.9495
            9   C1a C    36.6158  -18.5500
            10  Z   Si   42.4200  -19.3200
            11  O0  O    43.6324  -20.0200
            12  O0  O    41.2076  -20.0200
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     3   8 1
            8     2   9 1
            9    10  11 2
            10   10  12 2
BRACKET     1    31.5700  -20.5100   31.5700  -16.5900
            1    35.0000  -16.5900   35.0000  -20.5100
            1  n
  ORIGINAL  1    1   2   4   5
  REPEAT    1 
///
ENTRY       D05842                      Drug
NAME        Simotaxel (USAN);
            MST 997
FORMULA     C46H57NO15S
EXACT_MASS  895.3449
MOL_WEIGHT  896.0075
EFFICACY    Antineoplastic
COMMENT     Second-line treatment of NSCLC and metastatic breast cancer
DBLINKS     CAS: 791635-59-1
            PubChem: 47207503
            LigandBox: D05842
ATOM        63
            1   C1y C    23.9178  -15.5840
            2   C1z C    25.0286  -16.2088
            3   C1y C    23.0847  -16.4171
            4   C1z C    23.9178  -14.2649
            5   C1y C    26.1394  -15.5840
            6   C1x C    26.1394  -16.9725
            7   O7a O    25.0286  -17.5973
            8   C1z C    20.6548  -16.4171
            9   O7a O    23.1541  -18.7081
            10  C5x C    22.2516  -13.2235
            11  C1y C    25.0286  -13.6401
            12  C1a C    23.9872  -12.2516
            13  O2x O    27.1807  -16.2782
            14  C1x C    26.1394  -14.2649
            15  C7a C    26.2088  -18.2915
            16  C1z C    20.6548  -15.1674
            17  C1x C    19.5440  -17.0419
            18  O1a O    20.5854  -17.6667
            19  C7a C    21.9739  -19.3329
            20  C1y C    19.5440  -13.2235
            21  O5x O    22.2516  -11.8351
            22  O1a O    25.0286  -12.5293
            23  C1a C    27.3890  -17.5973
            24  O6a O    26.2088  -19.6800
            25  C2y C    19.5440  -14.4732
            26  C1a C    21.4879  -14.1261
            27  C1a C    21.6268  -15.6534
            28  C1y C    18.4333  -16.4171
            29  C8y C    21.9733  -20.5825
            30  O6a O    20.9325  -18.6386
            31  O7a O    18.4333  -12.5987
            32  C2y C    18.4333  -15.1674
            33  O7a O    16.9753  -17.1807
            34  C7a C    18.4333  -11.2797
            35  C1a C    17.3225  -14.4732
            36  C7a C    15.7951  -16.4865
            37  C1y C    19.5412  -10.6570
            38  O6a O    17.3225  -10.6548
            39  C1c C    14.6148  -17.1807
            40  O6a O    15.7951  -15.1674
            41  C1c C    13.5040  -16.4865
            42  O1a O    14.6148  -18.4998
            43  N1b N    13.5040  -15.1674
            44  C7a C    12.3238  -14.4732
            45  O6a O    11.2130  -15.1674
            46  C8x C    20.7237  -21.2768
            47  C8x C    20.7237  -22.6653
            48  C8x C    21.9039  -23.3595
            49  C8x C    23.1535  -22.6653
            50  C8x C    23.1535  -21.2768
            51  C1x C    20.6748  -11.4219
            52  C1x C    21.8135  -10.5662
            53  C1x C    21.3359   -9.2829
            54  C1x C    19.9202   -9.3141
            55  O7a O    12.3238  -13.0847
            56  C1c C    11.1436  -12.3905
            57  C1a C     9.9634  -13.0847
            58  C1a C    11.1436  -11.0020
            59  C8y C    12.2892  -17.1582
            60  S2x S    11.1706  -16.3374
            61  C8x C    10.0390  -17.1421
            62  C8x C    10.4547  -18.4670
            63  C8x C    11.8430  -18.4810
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1 #Down
            43   43  44 1
            44   44  45 2
            45    6  13 1
            46   11  14 1
            47   20  25 1
            48   28  32 1
            49   29  46 2
            50   46  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 2
            54   29  50 1
            55   37  51 1
            56   51  52 1
            57   52  53 1
            58   53  54 1
            59   37  54 1
            60   44  55 1
            61   55  56 1
            62   56  57 1
            63   56  58 1
            64   41  59 1
            65   59  60 1
            66   60  61 1
            67   61  62 2
            68   62  63 1
            69   59  63 2
///
ENTRY       D05843                      Drug
NAME        Simtrazene (USAN/INN)
FORMULA     C14H16N4
EXACT_MASS  240.1375
MOL_WEIGHT  240.3036
EFFICACY    Antineoplastic
DBLINKS     CAS: 5579-27-1
            PubChem: 47207504
            LigandBox: D05843
            NIKKAJI: J7.998G
ATOM        18
            1   C8x C    13.5800  -17.7100
            2   C8x C    13.5800  -19.1100
            3   C8x C    14.7924  -19.8100
            4   C8x C    16.0049  -19.1100
            5   C8y C    16.0049  -17.7100
            6   C8x C    14.7924  -17.0100
            7   N1c N    17.2360  -16.9990
            8   N2b N    18.4412  -17.6947
            9   N2b N    19.6235  -17.0119
            10  N1c N    20.8175  -17.7012
            11  C1a C    17.2357  -15.6101
            12  C8y C    22.0054  -17.0152
            13  C1a C    20.8177  -19.1097
            14  C8x C    23.1965  -17.7029
            15  C8x C    24.4090  -17.0029
            16  C8x C    24.4090  -15.6029
            17  C8x C    23.2179  -14.9152
            18  C8x C    22.0055  -15.6152
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    7  11 1
            12   10  12 1
            13   10  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
///
ENTRY       D05844                      Drug
NAME        Sinapultide (USAN/INN)
FORMULA     C126H238N26O22
EXACT_MASS  2467.8304
MOL_WEIGHT  2469.3989
SEQUENCE    Lys Leu Leu Leu Leu Lys Leu Leu Leu Leu Lys Leu Leu Leu Leu Lys
            Leu Leu Leu Leu Lys
  TYPE      Peptide
EFFICACY    Pulmonary surfactant
COMMENT     Sinapultide is a synthetic peptide modeled after human surfactant protein-B
DBLINKS     CAS: 138531-07-4
            PubChem: 47207505
///
ENTRY       D05845                      Drug
NAME        Sincalide (USAN/INN);
            Cholecystokinin-pancreozymin;
            Kinevac (TN)
FORMULA     C49H62N10O16S3
EXACT_MASS  1142.3507
MOL_WEIGHT  1143.269
SEQUENCE    Asp Tyr Met Gly Trp Met Asp Phe-NH2 (-SO3H combined: 2)
  TYPE      Peptide
REMARK      ATC code: V04CC03 V04CK02
            Product: D05845<US>
EFFICACY    Choleretic
COMMENT     Peptide hormone
DBLINKS     CAS: 25126-32-3
            PubChem: 47207506
            LigandBox: D05845
            NIKKAJI: J236.060H
ATOM        78
            1   C1b C    29.5819  -16.0161
            2   C1c C    29.5876  -17.3922
            3   N1b N    30.7687  -18.1516
            4   C5a C    28.3876  -18.1047
            5   O5a O    28.4046  -19.5002
            6   C5a C    31.9832  -17.5260
            7   N1b N    27.1616  -17.4168
            8   C1c C    25.9861  -18.1148
            9   C5a C    24.7781  -17.4367
            10  C1b C    25.9333  -19.5009
            11  C1b C    24.7332  -20.2136
            12  S2a S    24.6804  -21.5941
            13  C1a C    23.4780  -22.3083
            14  N1b N    23.5687  -18.1552
            15  O5a O    24.7612  -16.0122
            16  C1c C    22.3542  -17.4741
            17  C5a C    21.1682  -18.1789
            18  N1b N    19.9649  -17.5039
            19  O5a O    21.1156  -19.5707
            20  C1b C    22.3365  -16.0823
            21  C6a C    21.0950  -15.3857
            22  O6a O    19.9131  -16.0876
            23  O6a O    21.0773  -13.9891
            24  C1c C    18.7536  -18.2241
            25  C5a C    17.5396  -17.5437
            26  C1b C    18.7716  -19.6402
            27  C8y C    17.5533  -20.3647
            28  N1a N    16.3538  -18.2489
            29  O5a O    17.5913  -16.1521
            30  C8x C    16.3298  -19.6794
            31  C8x C    15.1304  -20.3929
            32  C8x C    15.1486  -21.7883
            33  C8x C    16.3722  -22.4736
            34  C8x C    17.5713  -21.7601
            35  C1b C    33.1812  -18.2962
            36  N1b N    34.4211  -17.6574
            37  C5a C    35.6261  -18.4317
            38  C1c C    36.8620  -17.7946
            39  N1b N    38.0690  -18.5700
            40  C8y C    28.3508  -15.3185
            41  C8y C    28.3798  -13.9223
            42  C8y C    27.0603  -13.4646
            43  N4x N    26.2173  -14.5780
            44  C8x C    27.0156  -15.7239
            45  C8x C    29.4351  -13.0091
            46  C8x C    29.1720  -11.6386
            47  C8x C    27.8525  -11.1808
            48  C8x C    26.7971  -12.0940
            49  O5a O    31.9796  -16.1523
            50  O5a O    35.6282  -19.8478
            51  C1b C    36.9279  -16.4113
            52  C1b C    35.7615  -15.6615
            53  S2a S    35.7595  -14.2383
            54  C1a C    34.5397  -13.5363
            55  C5a C    39.3101  -17.9298
            56  C1c C    40.5166  -18.7046
            57  C1b C    41.7608  -18.0627
            58  O5a O    39.3056  -16.5515
            59  N1b N    40.5193  -20.1255
            60  C5a C    39.3088  -20.8275
            61  C8y C    42.9735  -18.8412
            62  C8x C    42.9764  -20.2659
            63  C8x C    44.0866  -21.0237
            64  C8y C    45.4032  -20.3804
            65  C8x C    45.4003  -18.9557
            66  C8x C    44.2199  -18.1979
            67  O2a O    46.6281  -21.1433
            68  S4a S    47.8429  -21.8446
            69  O1d O    49.0577  -22.5459
            70  O1d O    48.5528  -20.6159
            71  O1d O    47.1499  -23.0439
            72  O5a O    38.1108  -20.1388
            73  C1c C    39.3114  -22.2313
            74  N1a N    40.5429  -22.9395
            75  C1b C    38.1134  -22.9261
            76  C6a C    36.9201  -22.2401
            77  O6a O    35.7310  -22.9298
            78  O6a O    36.9173  -20.8291
BOND        81
            1     2   1 1 #Down
            2     2   3 1
            3     2   4 1
            4     4   5 2
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1 #Up
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  14 1
            14    9  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   16  20 1 #Down
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   18  24 1
            24   24  25 1
            25   24  26 1 #Up
            26   26  27 1
            27   25  28 1
            28   25  29 2
            29   27  30 2
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   27  34 1
            35    6  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40    1  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   40  44 2
            46   41  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   42  48 2
            51    6  49 2
            52   37  50 2
            53   38  51 1 #Down
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   39  55 1
            58   55  56 1
            59   56  57 1
            60   55  58 2
            61   56  59 1 #Down
            62   59  60 1
            63   57  61 1
            64   61  62 2
            65   62  63 1
            66   63  64 2
            67   64  65 1
            68   65  66 2
            69   61  66 1
            70   64  67 1
            71   67  68 1
            72   68  69 1
            73   68  70 2
            74   68  71 2
            75   60  72 2
            76   73  60 1
            77   73  74 1 #Up
            78   73  75 1
            79   75  76 1
            80   76  77 1
            81   76  78 2
///
ENTRY       D05846                      Drug
NAME        Sinefungin (USAN/INN)
FORMULA     C15H23N7O5
EXACT_MASS  381.1761
MOL_WEIGHT  381.387
EFFICACY    Antifungal
DBLINKS     CAS: 58944-73-3
            PubChem: 47207507
            ChEBI: 45453
            PDB-CCD: SFG
            LigandBox: D05846
            NIKKAJI: J275.624B
ATOM        27
            1   N4y N    27.7035  -17.3462
            2   C8y C    28.7678  -18.0832
            3   C1y C    26.4108  -17.7616
            4   C8x C    28.1772  -15.9484
            5   C8y C    30.0019  -17.1766
            6   N5x N    28.9023  -19.5044
            7   O2x O    25.2703  -16.9135
            8   C1y C    25.9839  -19.0132
            9   N5x N    29.6276  -15.9542
            10  C8y C    31.2537  -17.7265
            11  C8x C    30.2243  -20.0951
            12  C1y C    24.1707  -17.7031
            13  C1y C    24.5977  -19.0132
            14  O1a O    26.3932  -20.3467
            15  N5x N    31.4173  -19.2120
            16  N1a N    32.3590  -16.9076
            17  O1a O    24.1531  -20.3409
            18  C1b C    22.9376  -17.0100
            19  C1c C    21.7251  -17.7100
            20  C1b C    20.5127  -17.0100
            21  C1b C    19.3003  -17.7100
            22  C1c C    18.0878  -17.0100
            23  C6a C    16.8754  -17.7100
            24  O6a O    15.6630  -17.0100
            25  N1a N    21.7251  -19.1098
            26  N1a N    18.0878  -15.6103
            27  O6a O    16.8754  -19.1100
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   13  17 1 #Down
            17    5   9 1
            18   11  15 1
            19   12  13 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   12  18 1 #Up
            27   19  25 1 #Up
            28   22  26 1 #Up
            29   23  27 2
///
ENTRY       D05847                      Drug
NAME        Siplizumab (USAN/INN)
EFFICACY    Immunosuppressant, Anti-CD2 antibody
COMMENT     Monoclonal antibody
            Treatment of auto-immune diseases / immune disorders
TARGET      CD2 [HSA:914] [KO:K06449]
DBLINKS     CAS: 288392-69-8
            PubChem: 47207508
            NIKKAJI: J2.415.693A
///
ENTRY       D05848                      Drug
NAME        Sitogluside (USAN/INN);
            Eleutheroside A;
            beta-Sitosterol glucoside;
            Daucosterol
FORMULA     C35H60O6
EXACT_MASS  576.439
MOL_WEIGHT  576.8473
REMARK      Same as: C20785
EFFICACY    Prostatic hyperplasia treatment
DBLINKS     CAS: 474-58-8
            PubChem: 47207509
            ChEBI: 67554
            LigandBox: D05848
            NIKKAJI: J5.961G
ATOM        41
            1   C1y C    21.1408  -21.2210
            2   O2x O    21.1468  -19.8284
            3   C1y C    19.9319  -19.1200
            4   C1y C    18.7109  -19.8179
            5   C1y C    18.7049  -21.2105
            6   C1y C    19.9198  -21.9189
            7   C1y C    29.3817  -19.2000
            8   C1y C    28.2073  -19.8778
            9   C1z C    29.3817  -17.8446
            10  C1x C    31.7302  -19.2000
            11  C1y C    27.0389  -19.2000
            12  C1x C    28.2014  -21.2332
            13  C1y C    30.5676  -17.1669
            14  C1x C    28.2073  -17.1669
            15  C1a C    29.3756  -16.4892
            16  C1x C    31.7302  -17.8446
            17  C1z C    25.8529  -19.8778
            18  C1x C    27.0389  -17.8446
            19  C2x C    27.0389  -21.9110
            20  C1c C    30.5676  -15.8116
            21  C2y C    25.8529  -21.2332
            22  C1x C    24.6845  -19.2000
            23  C1a C    25.8411  -18.5223
            24  C1b C    31.7653  -15.1220
            25  C1a C    29.3640  -15.1164
            26  C1x C    24.6845  -21.9110
            27  C1x C    23.5101  -19.8778
            28  C1b C    32.9630  -15.8172
            29  C1y C    23.5101  -21.2332
            30  C1c C    34.1607  -15.1220
            31  O2a O    22.3241  -21.9110
            32  C1c C    35.3641  -15.8172
            33  C1a C    36.5618  -15.1279
            34  C1a C    35.3583  -17.4820
            35  C1b C    34.1592  -13.7108
            36  C1a C    35.3801  -13.0042
            37  C1b C    19.9380  -17.7191
            38  O1a O    17.4653  -21.9188
            39  O1a O    17.4883  -19.1048
            40  O1a O    19.9140  -23.3441
            41  O1a O    18.7395  -17.0199
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   24  28 1
            28   26  29 1
            29   28  30 1
            30   29  31 1 #Up
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   13  16 1
            35   14  18 1
            36   19  21 2
            37   27  29 1
            38   30  35 1 #Up
            39   35  36 1
            40    1  31 1 #Up
            41    3  37 1 #Up
            42    5  38 1 #Up
            43    4  39 1 #Down
            44    6  40 1 #Down
            45   37  41 1
///
ENTRY       D05849                      Drug
NAME        Soda lime (NF);
            Sodasorb (TN)
EFFICACY    Carbon dioxide absorbent
DBLINKS     CAS: 8006-28-8
            PubChem: 47207510
            NIKKAJI: J600.179C
///
ENTRY       D05850                      Drug
NAME        Sodium acetate C 11 (USP)
FORMULA     C2H3O2. Na
EXACT_MASS  81.0145
MOL_WEIGHT  82.0338
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 47207511
            LigandBox: D05850
ATOM        5
            1   C1a C    19.9500  -17.2200
            2   C6a C    21.2100  -16.5200
            3   O6a O    22.4000  -17.2200 #-
            4   O6a O    21.2100  -15.1200
            5   Z   Na   24.2900  -17.2200 #+
BOND        3
            1     2   4 2
            2     1   2 1
            3     2   3 1
///
ENTRY       D05851                      Drug
NAME        Sodium amylosulfate (USAN)
EFFICACY    Anti-ulcerative (duodenal)
COMMENT     Enzyme inhibitor
DBLINKS     CAS: 9010-01-9
            PubChem: 47207512
///
ENTRY       D05852                      Drug
NAME        Sodium arsenate As 74 (USAN)
FORMULA     AsH2O4. Na
EXACT_MASS  162.909
MOL_WEIGHT  163.9248
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207513
ATOM        6
            1   Z   As   16.0556  -16.2250
            2   O0  O    16.0556  -14.9227
            3   O1a O    16.0556  -17.5274
            4   O1a O    17.7487  -16.2250 #-
            5   O1a O    14.1234  -16.2250
            6   Z   Na   19.5491  -16.2999 #+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       D05853                      Drug
NAME        Sodium ascorbate (USP/INN);
            Cevalin (TN)
FORMULA     C6H7O6. Na
EXACT_MASS  198.014
MOL_WEIGHT  198.1059
REMARK      ATC code: A11GA01 G01AD03
            Chemical structure group: DG00126
            Product (DG00126): D00018<JP/US>
            Product (mixture): D11552<US>
EFFICACY    Antiscorbutic, Supplement (vitamin C)
COMMENT     Component of Moviprep (TN)
INTERACTION  
DBLINKS     CAS: 134-03-2
            PubChem: 47207514
            ChEBI: 113451
            LigandBox: D05853
            NIKKAJI: J5.221C
ATOM        13
            1   C1y C    32.1997  -16.8169
            2   C2y C    32.6496  -18.1432
            3   O7x O    33.3391  -15.9987
            4   C1c C    30.8732  -16.3902
            5   C2y C    34.0578  -18.1432
            6   O1a O    31.8491  -19.2826 #-
            7   C7x C    34.4786  -16.8343
            8   C1b C    29.6702  -17.1181
            9   O1a O    30.8978  -14.9921
            10  O1a O    34.8934  -19.2769
            11  O6a O    35.4661  -15.8352
            12  O1a O    28.4407  -16.4481
            13  Z   Na   28.7700  -19.2500 #+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       D05854                      Drug
NAME        Sodium chloride Na 22 (USAN);
            Natritope chloride (TN)
FORMULA     Cl. Na
EXACT_MASS  56.9633
MOL_WEIGHT  58.4428
EFFICACY    Radioactive agent
DBLINKS     CAS: 17112-21-9
            PubChem: 47207515
ATOM        2
            1   Z   Na   30.4500  -18.5267 #+
            2   X   Cl   33.3433  -18.5267 #-
BOND        0
///
ENTRY       D05855                      Drug
NAME        Sodium citrate (USP)
FORMULA     C6H5O7. 3Na
EXACT_MASS  257.9728
MOL_WEIGHT  258.069
REMARK      ATC code: B05CB02
            Chemical structure group: DG00187
            Product (DG00187): D01781<JP/US>
            Product (mixture): D02953<US> D02955<US>
EFFICACY    Alkalizer
COMMENT     Component of BSS (TN)
INTERACTION  
DBLINKS     CAS: 68-04-2
            PubChem: 47207516
            LigandBox: D05855
            NIKKAJI: J1.168A
ATOM        16
            1   C1d C    25.5777  -18.5032
            2   C1b C    24.3665  -19.1995
            3   C1b C    26.7890  -19.1935
            4   C6a C    26.2682  -17.2860
            5   O1a O    24.8696  -17.2860
            6   C6a C    23.1610  -18.5090
            7   C6a C    26.7773  -20.5922
            8   O6a O    25.5601  -16.0690 #-
            9   O6a O    27.6726  -17.2860
            10  O6a O    21.9499  -19.2112 #-
            11  O6a O    23.1492  -17.1106
            12  O6a O    27.9885  -21.2943 #-
            13  O6a O    25.5601  -21.2884
            14  Z   Na   25.3909  -14.7921 #+
            15  Z   Na   19.4007  -19.1758 #+
            16  Z   Na   29.6565  -21.2079 #+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       D05856                      Drug
NAME        Sodium dehydroacetate (NF)
FORMULA     C8H7O4. Na
EXACT_MASS  190.0242
MOL_WEIGHT  190.1285
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
DBLINKS     CAS: 4418-26-2
            PubChem: 47207517
            NIKKAJI: J342.363H J352.907J J911C
ATOM        13
            1   C5x C    31.1972  -19.9833
            2   C1y C    31.1972  -18.5805 #-
            3   C7x C    32.3896  -17.8791
            4   O7x O    33.6521  -18.5805
            5   C2y C    33.6521  -19.9833
            6   C2x C    32.3896  -20.6847
            7   O6a O    32.3896  -16.4763
            8   C5a C    30.0048  -17.8791
            9   C1a C    28.8124  -18.5805
            10  O5a O    30.0048  -16.4763
            11  O5x O    30.0048  -20.6847
            12  C1a C    34.8445  -20.6847
            13  Z   Na   36.5400  -18.3400 #+
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 2
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    1  11 2
            12    5  12 1
///
ENTRY       D05857                      Drug
NAME        Sodium dichloroacetate (USAN);
            Ceresine (TN)
FORMULA     C2HCl2O2. Na
EXACT_MASS  149.9251
MOL_WEIGHT  150.9239
EFFICACY    Antineoplastic, Nootropic
COMMENT     Treatment of neurologic injury (pyruvate dehydrogenase activator)
TARGET      PDK [HSA:5164 5165 5166] [KO:K00898]
DBLINKS     CAS: 2156-56-1
            PubChem: 47207518
            LigandBox: D05857
            NIKKAJI: J22.495B
ATOM        7
            1   X   Cl   12.6000  -13.0200
            2   C1c C    13.7900  -13.7200
            3   C6a C    15.0500  -13.0200
            4   O6a O    16.2400  -13.7200 #-
            5   X   Cl   13.7900  -15.1200
            6   O6a O    15.0500  -11.6200
            7   Z   Na   18.2000  -13.7200 #+
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
///
ENTRY       D05858                      Drug
NAME        Sodium ethasulfate (USAN);
            Sodium etasulfate (INN)
FORMULA     C8H17O4S. Na
EXACT_MASS  232.0745
MOL_WEIGHT  232.2729
EFFICACY    Detergent
DBLINKS     CAS: 126-92-1
            PubChem: 47207519
            LigandBox: D05858
            NIKKAJI: J57.770G
ATOM        14
            1   Z   Na   31.2606  -18.0796 #+
            2   C1b C    31.7106  -19.1980
            3   C1c C    30.5159  -19.8888
            4   C1b C    29.3214  -19.1980
            5   C1b C    28.1198  -19.8888
            6   C1b C    26.9251  -19.1980
            7   C1a C    25.7306  -19.8888
            8   O2a O    33.1449  -19.9451
            9   S4a S    34.3597  -19.2782
            10  C1b C    30.5159  -21.2800
            11  C1a C    29.3065  -21.9782
            12  O1d O    35.5721  -18.5782
            13  O1d O    35.0372  -20.4808
            14  O1d O    33.6630  -18.0416 #-
BOND        12
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     6   7 1
            5     2   8 1
            6     3   4 1
            7     8   9 1
            8     3  10 1
            9    10  11 1
            10    9  12 2
            11    9  13 2
            12    9  14 1
///
ENTRY       D05859                      Drug
NAME        Sodium ferric gluconate complex (USAN);
            Ferrlecit (TN)
FORMULA     C6H11O7. nFe. nNa
REMARK      Product: D05859<US>
EFFICACY    Hematinic, Supplement (iron)
COMMENT     Hematinic used in the management of iron deficiency in hemodialysis patients for whom oral iron is insufficient
DBLINKS     CAS: 34089-81-1
            PubChem: 47207520
            LigandBox: D05859
ATOM        15
            1   O1a O    22.4644  -20.0925
            2   C1b C    23.6750  -19.3917
            3   C1c C    24.8854  -20.0925
            4   C1c C    26.0960  -19.3917
            5   C1c C    27.3066  -20.0925
            6   C1c C    28.5172  -19.3917
            7   C6a C    29.7277  -20.0925
            8   O6a O    30.9382  -19.3917 #-
            9   O6a O    29.7277  -21.4942
            10  O1a O    28.5172  -17.9900
            11  O1a O    26.0960  -17.9900
            12  O1a O    27.3066  -21.4942
            13  O1a O    24.8854  -21.4942
            14  Z   Fe   33.8872  -18.4143 #3+
            15  Z   Na   34.2306  -21.3503 #+
BOND        12
            1     3   4 1
            2     6  10 1 #Up
            3     4  11 1 #Up
            4     4   5 1
            5     5  12 1 #Up
            6     1   2 1
            7     3  13 1 #Down
            8     5   6 1
            9     6   7 1
            10    2   3 1
            11    7   8 1
            12    7   9 2
BRACKET     1    33.1800  -19.4600   33.1800  -17.3600
            1    35.9100  -17.3600   35.9100  -19.4600
            1  n
  ORIGINAL  1   14
  REPEAT    1 
            2    33.6700  -22.1900   33.6700  -20.3700
            2    35.4900  -20.3700   35.4900  -22.1900
            2  n
  ORIGINAL  2   15
  REPEAT    2 
///
ENTRY       D05860                      Drug
NAME        Sodium fluoride F 18 (USP);
            Fluorine F-18 (TN)
FORMULA     Na. F
EXACT_MASS  40.9907
MOL_WEIGHT  41.9882
REMARK      ATC code: V09IX06
            Product: D05860<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 22554-99-0
            PubChem: 47207521
ATOM        2
            1   Z   Na   25.8638  -18.1586 #+
            2   X   F    29.2962  -18.1714 #-
BOND        0
///
ENTRY       D05861                      Drug
NAME        Sodium formaldehyde sulfoxylate (NF);
            Sodium formaldehyde sulfoxylate anhydorous
FORMULA     CH3SO3. Na
EXACT_MASS  117.9701
MOL_WEIGHT  118.0875
EFFICACY    Pharmaceutic aid (preservative)
DBLINKS     CAS: 149-44-0
            PubChem: 47207522
            LigandBox: D05861
            NIKKAJI: J78.385D
ATOM        6
            1   O1d O    27.3004  -36.1905
            2   S4a S    28.5128  -35.4905
            3   C1b C    29.7254  -36.1905
            4   O1a O    30.9378  -35.4905 #-
            5   O1d O    28.5128  -34.0906
            6   Z   Na   33.1106  -35.4905 #+
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
///
ENTRY       D05862                      Drug
NAME        Sodium gluconate (USP)
FORMULA     C6H11O7. Na
EXACT_MASS  218.0402
MOL_WEIGHT  218.1371
EFFICACY    Replenisher (electrolyte)
DBLINKS     CAS: 527-07-1
            PubChem: 47207523
            ChEBI: 84997
            LigandBox: D05862
            NIKKAJI: J6.666D
ATOM        14
            1   O1a O    15.1200  -14.2100
            2   C1b C    16.3324  -13.5100
            3   C1c C    17.5449  -14.2100
            4   C1c C    18.7573  -13.5100
            5   C1c C    19.9697  -14.2100
            6   C1c C    21.1822  -13.5100
            7   C6a C    22.3946  -14.2100
            8   O6a O    23.6070  -13.5100 #-
            9   O1a O    17.5449  -15.6098
            10  O1a O    18.7573  -12.1100
            11  O1a O    19.9697  -15.6099
            12  O1a O    21.1822  -12.1103
            13  O6a O    22.3946  -15.6100
            14  Z   Na   25.5500  -13.4400 #+
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    6  12 1 #Up
            12    7  13 2
///
ENTRY       D05863                      Drug
NAME        Sodium iodide I 125 (USAN);
            Sodium iodide (125I) (INN);
            Iodotope I-125 (TN)
FORMULA     NaI
EXACT_MASS  147.8944
MOL_WEIGHT  149.8942
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Diagnostic aid (thyroid function determination)
DBLINKS     CAS: 24359-64-6
            PubChem: 47207524
            NIKKAJI: J287.230G
ATOM        2
            1   X   I    26.2874  -18.1286
            2   Z   Na   27.6874  -18.1286
BOND        1
            1     1   2 1
///
ENTRY       D05864                      Drug
NAME        Sodium monofluorophosphate (USP);
            Aim (TN)
FORMULA     PO3F. 2Na
EXACT_MASS  143.9364
MOL_WEIGHT  143.9499
REMARK      ATC code: A01AA02 A12CD02
EFFICACY    Dental caries prophylactic
DBLINKS     CAS: 10163-15-2
            PubChem: 47207525
            ChEBI: 86431
            LigandBox: D05864
            NIKKAJI: J148.102I
ATOM        7
            1   P1b P    15.1200  -17.7100
            2   O1c O    15.1200  -16.3100
            3   O1c O    15.1200  -19.1100 #-
            4   O1c O    16.5200  -17.7100 #-
            5   X   F    13.7200  -17.7100
            6   Z   Na   18.6200  -17.7100 #+
            7   Z   Na   14.8400  -20.5800 #+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       D05865                      Drug
NAME        Sodium nitrite (USP);
            Sodium nitrite (TN)
FORMULA     NO2. Na
EXACT_MASS  68.9827
MOL_WEIGHT  68.9953
REMARK      ATC code: V03AB08
            Product: D05865<US>
EFFICACY    Antidote (cyanide poisoning)
DBLINKS     CAS: 7632-00-0
            PubChem: 47207526
            ChEBI: 78870
            LigandBox: D05865
            NIKKAJI: J44.040J
ATOM        4
            1   N2b N    30.2801  -18.4854
            2   O1b O    29.1137  -17.7923 #-
            3   O3a O    31.5338  -17.7704
            4   Z   Na   26.3200  -17.7800 #+
BOND        2
            1     1   2 1
            2     1   3 2
///
ENTRY       D05866                      Drug
NAME        Sodium oxybate (USAN);
            Sodium gammahydroxybutyrate;
            Xyrem (TN)
FORMULA     C4H7O3. Na
EXACT_MASS  126.0293
MOL_WEIGHT  126.0863
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
REMARK      ATC code: N01AX11 N07XX04
            Chemical structure group: DG00798
            Product (DG00798): D05866<US>
            Product (mixture): D12131<US>
EFFICACY    Anesthetic (adjunct)
  DISEASE   Narcolepsy [DS:H01293]
INTERACTION  
DBLINKS     CAS: 502-85-2
            PubChem: 47207527
            LigandBox: D05866
            NIKKAJI: J6.207C
ATOM        8
            1   O1a O    14.4900  -16.5200
            2   C1b C    15.6800  -17.2200
            3   C1b C    16.9400  -16.5200
            4   C1b C    18.1300  -17.2200
            5   C6a C    19.3200  -16.5200
            6   O6a O    20.5800  -17.2200 #-
            7   O6a O    19.3200  -15.1200
            8   Z   Na   22.5400  -17.2200 #+
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
///
ENTRY       D05867                      Drug
NAME        Sodium phenylacetate (JAN/USAN)
FORMULA     C8H7O2. Na
EXACT_MASS  158.0344
MOL_WEIGHT  158.1297
REMARK      Product (mixture): D10205<US>
EFFICACY    Antihyperammonemic
COMMENT     Component of Ammonul (TN)
DBLINKS     CAS: 114-70-5
            PubChem: 47207528
            LigandBox: D05867
            NIKKAJI: J27.641C
ATOM        11
            1   C8y C    24.0863  -20.4399
            2   C8x C    22.8686  -21.1390
            3   C8x C    25.2980  -21.1390
            4   C1b C    24.0863  -19.0416
            5   C8x C    22.8686  -22.5372
            6   C8x C    25.2980  -22.5372
            7   C6a C    25.3039  -18.3368
            8   C8x C    24.0863  -23.2421
            9   O6a O    25.3039  -16.9443
            10  O6a O    26.5099  -19.0359 #-
            11  Z   Na   27.2298  -16.9399 #+
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    6   8 1
///
ENTRY       D05868                      Drug
NAME        Sodium phenylbutyrate (JAN/USP);
            Buphenyl (TN)
FORMULA     C10H11O2. Na
EXACT_MASS  186.0657
MOL_WEIGHT  186.1829
REMARK      Therapeutic category: 3999
            ATC code: A16AX03
            Product: D05868<JP/US>
EFFICACY    Antihyperammonemic
  DISEASE   Deficiency of carbamylphosphate synthetase [DS:H00164]
            Deficiency of ornithine transcarbamylase [DS:H00187]
            Deficiency of argininosuccinic acid synthetase [DS:H00185]
            Urea cycle disorders [DS:H01398]
COMMENT     Active form of prodrug: Phenylacetate [CPD:C07086]
DBLINKS     CAS: 1716-12-7
            PubChem: 47207529
            ChEBI: 75316
            LigandBox: D05868
            NIKKAJI: J783.828J
ATOM        13
            1   Z   Na   13.8833  -28.3419 #+
            2   C8x C     8.1900  -28.3500
            3   C8x C     8.1900  -29.7500
            4   C8x C     9.4024  -30.4500
            5   C8x C    10.6149  -29.7500
            6   C8x C    10.6149  -28.3500
            7   C8y C     9.4024  -27.6500
            8   C1b C     9.4024  -26.2502
            9   C1b C    10.5980  -25.5598
            10  C1b C    11.7852  -26.2452
            11  C6a C    12.9766  -25.5572
            12  O6a O    14.1659  -26.2439 #-
            13  O6a O    12.9767  -24.1503
BOND        12
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       D05869                      Drug
NAME        Sodium phosphate, dibasic (USP)
FORMULA     HPO4. 2Na. xH2O
REMARK      ATC code: A06AD17 A06AG01 B05XA09 V03AG05
            Chemical structure group: DG00077
EFFICACY    Laxative
COMMENT     Component of Visicol (TN)
DBLINKS     CAS: 10140-65-5
            PubChem: 47207530
            LigandBox: D05869
ATOM        8
            1   P1b P    27.6500  -18.2700
            2   O1c O    27.6500  -16.8700
            3   O1c O    29.0500  -18.2700 #-
            4   O1c O    26.2500  -18.2700
            5   O1c O    27.6500  -19.6700 #-
            6   Z   Na   27.5333  -21.0933 #+
            7   Z   Na   30.8933  -18.2933 #+
            8   O0  O    35.5600  -18.2700
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
BRACKET     1    33.3900  -19.1800   33.3900  -17.3600
            1    36.3300  -17.3600   36.3300  -19.1800
            1  x
  ORIGINAL  1    8
  REPEAT    1 
///
ENTRY       D05870                      Drug
NAME        Sodium phosphate P 32 (USP);
            Phosphotope (TN)
FORMULA     HPO4. 2Na
EXACT_MASS  142.9409
MOL_WEIGHT  141.9588
REMARK      ATC code: V10XX01
EFFICACY    Antineoplastic, Diagnostic aid (neoplasm), Radioactive agent
  DISEASE   Hemophilia [DS:H00219]
            Polycythemia vera [DS:H00012]
            Chronic myelocytic leukemia [DS:H00004]
            Chronic lymphocytic leukemia [DS:H00005]
DBLINKS     CAS: 7635-46-3
            PubChem: 47207531
            LigandBox: D05870
ATOM        7
            1   P1b P    15.6100  -14.7000
            2   O1c O    15.6100  -13.3000
            3   O1c O    15.6100  -16.1000 #-
            4   O1c O    13.5100  -14.7000
            5   O1c O    17.0100  -14.7000 #-
            6   Z   Na   18.6200  -14.5600 #+
            7   Z   Na   17.4300  -16.1000 #+
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       D05871                      Drug
NAME        Sodium polyphosphate (USAN)
FORMULA     (PO3. Na)n
EFFICACY    Pharmaceutic aid
COMMENT     In the graphic formula, n is 12 to 20.
DBLINKS     PubChem: 47207532
ATOM        7
            1   P1b P    23.1000  -17.4300
            2   O1c O    23.1000  -16.0300
            3   Z   *    27.9300  -17.4300
            4   O1c O    21.7000  -17.4300
            5   O1c O    23.1000  -18.8300 #-
            6   Z   *    19.3200  -17.4300
            7   Z   Na   24.8733  -18.8533 #+
BOND        5
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
BRACKET     1    20.6500  -20.0200   20.6500  -15.0500
            1    26.5300  -15.0500   26.5300  -20.0200
            1  n
  ORIGINAL  1    1   2   4   5   7
  REPEAT    1 
///
ENTRY       D05872                      Drug
NAME        Sodium propionate (NF);
            Sodium propionate hydrate
FORMULA     C3H5O2. Na. xH2O
REMARK      ATC code: S01AX10
            Chemical structure group: DG01126
EFFICACY    Pharmaceutic aid (preservative)
DBLINKS     CAS: 6700-17-0
            PubChem: 47207533
            LigandBox: D05872
ATOM        7
            1   C1b C    16.7300  -13.5100
            2   C6a C    15.4700  -12.8100
            3   O6a O    14.2800  -13.5100 #-
            4   C1a C    17.9200  -12.8100
            5   O6a O    15.4700  -11.4100
            6   Z   Na   11.9700  -13.4400 #+
            7   O0  O    22.8900  -12.7400
BOND        4
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     2   5 2
BRACKET     1    20.6500  -13.7200   20.6500  -11.6200
            1    23.6600  -11.6200   23.6600  -13.7200
            1  x
  ORIGINAL  1    7
  REPEAT    1 
///
ENTRY       D05873                      Drug
NAME        Sodium pyrophosphate (USAN)
FORMULA     P2O7. 4Na
EXACT_MASS  265.871
MOL_WEIGHT  265.9024
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 7722-88-5
            PubChem: 47207534
            LigandBox: D05873
            NIKKAJI: J9.299A
ATOM        13
            1   P1b P     7.2100  -11.7600
            2   O1c O     5.8100  -11.7600 #-
            3   O2c O     8.6100  -11.7600
            4   O1c O     7.2100  -10.3600
            5   O1c O     7.2100  -13.1600 #-
            6   P1b P    10.0100  -11.7600
            7   O1c O    11.4100  -11.7600 #-
            8   O1c O    10.0100  -10.3600
            9   O1c O    10.0100  -13.1600 #-
            10  Z   Na    3.5000  -11.6900 #+
            11  Z   Na    6.8600  -14.7700 #+
            12  Z   Na    9.7300  -14.8400 #+
            13  Z   Na   13.3700  -11.7600 #+
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     3   6 1
            6     6   7 1
            7     6   8 2
            8     6   9 1
///
ENTRY       D05874                      Drug
NAME        Sodium starch glycolate (JP18/NF);
            Sodium carboxymethylstarch;
            Explotab (TN)
EFFICACY    Pharmaceutic aid (tablet excipient)
DBLINKS     CAS: 9063-38-1
            PubChem: 47207535
            NIKKAJI: J203.746G
///
ENTRY       D05875                      Drug
NAME        Sodium stearate (NF)
FORMULA     C18H35O2. Na
EXACT_MASS  306.2535
MOL_WEIGHT  306.4591
EFFICACY    Pharmaceutic aid (emulsifying, stiffening)
DBLINKS     CAS: 822-16-2
            PubChem: 47207536
            ChEBI: 132109
            LigandBox: D05875
            NIKKAJI: J7.124B
ATOM        21
            1   Z   Na   14.9022  -25.1711 #+
            2   C6a C    18.1300  -24.4300
            3   C1b C    19.3424  -25.1300
            4   O6a O    16.9176  -25.1300 #-
            5   C1b C    20.5379  -24.4396
            6   C1b C    21.7253  -25.1251
            7   C1b C    22.9165  -24.4371
            8   C1b C    24.1060  -25.1238
            9   C1b C    25.2961  -24.4365
            10  C1b C    26.4862  -25.1235
            11  C1b C    27.6760  -24.4363
            12  C1b C    28.8662  -25.1234
            13  C1b C    30.0560  -24.4362
            14  C1b C    31.2462  -25.1234
            15  C1b C    32.4360  -24.4362
            16  C1b C    33.6262  -25.1234
            17  C1b C    34.8160  -24.4362
            18  C1b C    36.0062  -25.1234
            19  C1b C    37.1960  -24.4362
            20  C1a C    38.3862  -25.1234
            21  O6a O    18.1300  -23.0300
BOND        19
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    2  21 2
///
ENTRY       D05876                      Drug
NAME        Sodium stearyl fumarate (NF);
            Pruv
FORMULA     C22H39O4. Na
EXACT_MASS  390.2746
MOL_WEIGHT  390.5324
EFFICACY    Pharmaceutic aid (tablet and capsule lubricant)
DBLINKS     CAS: 4070-80-8
            PubChem: 47207537
            LigandBox: D05876
            NIKKAJI: J217.877J
ATOM        27
            1   Z   Na   13.0750  -30.6779 #+
            2   O6a O    15.3300  -30.5900 #-
            3   C6a C    16.5424  -31.2900
            4   C2b C    17.7379  -30.5996
            5   C2b C    18.9253  -31.2851
            6   C7a C    20.1165  -30.5971
            7   O7a O    21.3060  -31.2838
            8   O6a O    20.1165  -29.1903
            9   O6a O    16.5425  -32.6898
            10  C1b C    22.4961  -30.5965
            11  C1b C    23.6862  -31.2835
            12  C1b C    24.8760  -30.5963
            13  C1b C    26.0662  -31.2834
            14  C1b C    27.2560  -30.5962
            15  C1b C    28.4462  -31.2834
            16  C1b C    29.6360  -30.5962
            17  C1b C    30.8262  -31.2834
            18  C1b C    32.0160  -30.5962
            19  C1b C    33.2062  -31.2834
            20  C1b C    34.3960  -30.5962
            21  C1b C    35.5862  -31.2834
            22  C1b C    36.7760  -30.5962
            23  C1b C    37.9662  -31.2834
            24  C1b C    39.1560  -30.5962
            25  C1b C    40.3462  -31.2834
            26  C1b C    41.5360  -30.5963
            27  C1a C    42.7262  -31.2834
BOND        25
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     3   9 2
            8     7  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
///
ENTRY       D05877                      Drug
NAME        Sodium sulfate (USP);
            Sodium sulfate hydrate (JP18);
            Sodium sulfate decahydrate;
            Natrium Sulfuricum;
            Natrii Sulfus;
            Sodium sulfate (TN)
FORMULA     SO4. 10H2O. 2Na
EXACT_MASS  322.0369
MOL_WEIGHT  322.1949
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AD13 A12CA02
            Chemical structure group: DG00075
            Product (mixture): D11552<US>
EFFICACY    Laxative
COMMENT     Component of Glycoprep (TN)
            In case of crude: Sodium sulfate decahydrate or Sodium sulfate dihydrate (contaminated magnesium sulfate heptahydrate)
INTERACTION  
DBLINKS     CAS: 7727-73-3
            PubChem: 47207538
            LigandBox: D05877
            NIKKAJI: J138.807J
ATOM        17
            1   S4a S    27.1859  -18.1449
            2   O1d O    27.1788  -16.7449
            3   O1d O    27.1788  -19.5449
            4   O1d O    28.5859  -18.1449 #-
            5   O1d O    25.7859  -18.1449 #-
            6   Z   Na   23.4399  -18.1357 #+
            7   Z   Na   30.6499  -18.2283 #+
            8   O0  O    35.6300  -18.2000
            9   O0  O    35.6300  -18.2000
            10  O0  O    35.6300  -18.2000
            11  O0  O    35.6300  -18.2000
            12  O0  O    35.6300  -18.2000
            13  O0  O    35.6300  -18.2000
            14  O0  O    35.6300  -18.2000
            15  O0  O    35.6300  -18.2000
            16  O0  O    35.6300  -18.2000
            17  O0  O    35.6300  -18.2000
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    33.4600  -19.1800   33.4600  -17.2900
            1    36.4000  -17.2900   36.4000  -19.1800
            1  10
  ORIGINAL  1    8
  REPEAT    1    9  10  11  12  13  14  15  16  17
///
ENTRY       D05878                      Drug
NAME        Sodium sulfate S 35 (USAN)
FORMULA     SO4. 2Na
EXACT_MASS  144.9282
MOL_WEIGHT  142.0421
EFFICACY    Radioactive agent
DBLINKS     CAS: 14262-80-7
            PubChem: 47207539
            LigandBox: D05878
ATOM        7
            1   S4a S    27.1859  -18.1449
            2   O1d O    27.1788  -16.7449
            3   O1d O    27.1788  -19.5449
            4   O1d O    28.5859  -18.1449 #-
            5   O1d O    24.9459  -18.1449 #-
            6   Z   Na   22.5999  -18.1357 #+
            7   Z   Na   30.6499  -18.2283 #+
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D05879                      Drug
NAME        Solabegron hydrochloride (USAN)
FORMULA     C23H23ClN2O3. HCl
EXACT_MASS  446.1164
MOL_WEIGHT  447.3543
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
EFFICACY    Antidiabetic, Overactive bladder agent, beta3-Adrenergic receptor agonist
TARGET      ADRB3 [HSA:155] [KO:K04143]
INTERACTION  
DBLINKS     CAS: 451470-34-1
            PubChem: 47207540
            LigandBox: D05879
ATOM        30
            1   C8y C    15.3218  -19.6613
            2   C8x C    15.3218  -18.2620
            3   C8x C    16.5113  -17.5623
            4   C8x C    17.7707  -18.2620
            5   C8y C    17.7707  -19.6613
            6   C8x C    16.5113  -20.3609
            7   X   Cl   14.1325  -20.3609
            8   C1c C    18.9602  -20.3609
            9   C1b C    20.1776  -19.6712
            10  N1b N    21.3585  -20.3659
            11  C1b C    22.5633  -19.6833
            12  C1b C    23.7339  -20.3718
            13  N1b N    24.9438  -19.6862
            14  C8y C    26.1632  -20.4038
            15  O1a O    18.9488  -21.7603
            16  C8x C    26.1513  -21.8301
            17  C8x C    27.3573  -22.5399
            18  C8x C    28.5750  -21.8504
            19  C8y C    28.5869  -20.4241
            20  C8x C    27.3810  -19.7144
            21  C8y C    29.8050  -19.6940
            22  C8x C    31.0142  -20.3655
            23  C8y C    32.2141  -19.6458
            24  C8x C    32.1909  -18.2467
            25  C8x C    30.9819  -17.5752
            26  C8x C    29.8518  -18.2949
            27  C6a C    33.4204  -20.3161
            28  O6a O    34.6486  -19.5804
            29  O6a O    33.3731  -21.6903
            30  X   Cl   36.9415  -21.6203
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  15 1 #Down
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   19  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   23  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D05880                      Drug
NAME        Solypertine tartrate (USAN)
FORMULA     C22H25N3O3. C4H6O6
EXACT_MASS  529.206
MOL_WEIGHT  529.539
EFFICACY    Antipsychotic
COMMENT     Anti-adrenergic
DBLINKS     CAS: 5591-43-5
            PubChem: 47207541
            LigandBox: D05880
ATOM        38
            1   O6a O    26.5705  -22.4165
            2   C6a C    27.7839  -23.1170
            3   C1c C    28.9973  -22.4165
            4   C1c C    30.2106  -23.1170
            5   C6a C    31.4241  -22.4165
            6   O6a O    32.6373  -23.1170
            7   O6a O    27.7839  -24.5179
            8   O1a O    28.9973  -21.0154
            9   O1a O    30.2106  -24.5180
            10  O6a O    31.4241  -21.0157
            11  C8y C    10.5000  -20.8600
            12  C8y C     9.8000  -22.1200
            13  C8x C    10.5000  -23.3100
            14  C8y C    11.9000  -23.3100
            15  C8y C    12.6000  -22.1200
            16  C8x C    11.9000  -20.8600
            17  N4x N    12.8100  -24.3600
            18  C8x C    14.1400  -23.7300
            19  C8y C    13.9300  -22.4000
            20  C1x C    17.5000  -20.3000
            21  N1y N    17.5000  -21.7000
            22  C1x C    18.6900  -22.4000
            23  C1x C    19.9500  -21.7000
            24  N1y N    19.9500  -20.3000
            25  C1x C    18.6900  -19.6000
            26  C8y C    21.1400  -19.6000
            27  C8y C    22.3300  -20.3000
            28  C8x C    23.5900  -19.6000
            29  C8x C    23.5900  -18.2000
            30  C8x C    22.4000  -17.5000
            31  C8x C    21.1400  -18.2000
            32  O2a O    22.3300  -21.7000
            33  C1a C    23.5200  -22.4000
            34  C1b C    16.3100  -22.4000
            35  C1b C    15.1200  -21.7000
            36  O2x O     9.5180  -19.8049
            37  C1x C     8.2110  -20.4128
            38  O2x O     8.3853  -21.8436
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Down
            9     5  10 2
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   15  19 1
            19   19  18 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   24  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   27  32 1
            34   32  33 1
            35   21  34 1
            36   34  35 1
            37   35  19 1
            38   11  36 1
            39   36  37 1
            40   37  38 1
            41   12  38 1
///
ENTRY       D05881                      Drug
NAME        Somagrebove (USAN/INN)
FORMULA     C987H1550N268O291S9
EXACT_MASS  22101.2214
MOL_WEIGHT  22115.0739
SEQUENCE    MDQFPAMSLS GLFANAVLRA QHLHQLAADT FKEFERTYIP EGQRYSIQNT QVAFCFSETI
            PAPTGKNEAQ QKSDLELLRI SLLLIQSWLG PLQFLSRVFT NSLVFGTSDR VYEKLKDLEE
            GILALMRELE DGTPRAGQIL KQTYDKFDTN MRSDDALLKN YGLLSCFRKD LHKTETYLRV
            MKCRRFGEAS CAF
  TYPE      Peptide
EFFICACY    Galactopoietic (veterinary)
COMMENT     bovine growth hormone derivative
DBLINKS     CAS: 96353-48-9
            PubChem: 47207542
///
ENTRY       D05882                      Drug
NAME        Somalapor (USAN/INN)
FORMULA     C977H1527N265O287S7
EXACT_MASS  21788.1084
MOL_WEIGHT  21801.6366
SEQUENCE    AFPAMPLSSL FANAVLRAQH LHQLAADTYK EFERAYIPEG QRYSIQNAQA AFYFSETIPA
            PTGKDEAQQR SDVELLRFSL LLIQSWLGPV QFLSRVFTNS LVFGTSDRVY EKLKDLEEGI
            QALMRELEDG SPRAGQILKQ TYDKFDTNLR SDDALLKNYG LLSCFKKDLH KAETYLRVMK
            CRRFVESSCA F
  TYPE      Peptide
EFFICACY    Growth hormone (porcine)
COMMENT     porcine growth hormone derivative
DBLINKS     CAS: 106282-98-8
            PubChem: 47207543
///
ENTRY       D05883                      Drug
NAME        Somantadine hydrochloride (USAN)
FORMULA     C14H25N. HCl
EXACT_MASS  243.1754
MOL_WEIGHT  243.8159
EFFICACY    Antiviral
COMMENT     adamantane derivative
DBLINKS     CAS: 68693-30-1
            PubChem: 47207544
            LigandBox: D05883
ATOM        16
            1   C1z C    29.6800  -32.0600
            2   C1x C    28.9800  -33.4600
            3   C1y C    28.9800  -34.7200
            4   C1y C    28.4900  -34.0200
            5   C1y C    30.8000  -34.0200
            6   C1x C    27.3700  -35.1400
            7   C1x C    30.1000  -35.7700
            8   C1x C    28.4900  -32.6900
            9   C1x C    29.6800  -34.6500
            10  C1x C    30.8000  -32.6900
            11  C1b C    29.6800  -30.6600
            12  C1d C    30.8924  -29.9600
            13  N1a N    32.1049  -29.2600
            14  C1a C    31.5924  -31.1724
            15  C1a C    30.1924  -28.7476
            16  X   Cl   35.8400  -32.9700
BOND        17
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13    1  11 1
            14   11  12 1
            15   12  13 1
            16   12  14 1
            17   12  15 1
///
ENTRY       D05884                      Drug
NAME        Somatrem (USAN);
            Somatrem (genetical recombination) (JAN);
            Protropin (TN)
FORMULA     C995H1537N263O301S8
EXACT_MASS  22242.0814
MOL_WEIGHT  22255.9518
SEQUENCE    Met Phe Pro Thr Ile Pro Leu Ser Arg Leu Phe Asp Asn Ala Met Leu
            Arg Ala His Arg Leu His Gln Leu Ala Phe Asp Thr Tyr Gln Glu Phe
            Glu Glu Ala Tyr Ile Pro Lys Glu Gln Lys Tyr Ser Phe Leu Gln Asn
            Pro Gln Thr Ser Leu Cys Phe Ser Glu Ser Ile Pro Thr Pro Ser Asn
            Arg Glu Glu Thr Gln Gln Lys Ser Asn Leu Glu Leu Leu Arg Ile Ser
            Leu Leu Leu Ile Gln Ser Trp Leu Glu Pro Val Gln Phe Leu Arg Ser
            Val Phe Ala Asn Ser Ser Val Tyr Gly Ala Ser Asp Ser Asn Val Tyr
            Asp Leu Leu Lys Asp Leu Glu Glu Gly Ile Gln Thr Leu Met Gly Arg
            Leu Glu Asp Gly Ser Pro Arg Thr Gly Gly Ile Phe Lys Gln Thr Tyr
            Ser Lys Phe Asp Thr Asn Ser His Asn Asp Asp Ala Leu Leu Lys Asn
            Tyr Gly Leu Leu Tyr Cys Phe Arg Lys Asp Met Asp Lys Val Glu Thr
            Phe Leu Arg Ile Val Gln Cys Arg Ser Val Glu Gly Ser Cys Gly Phe
  TYPE      Peptide
CLASS       Hormonal agent
             DG03170  Growth hormone receptor agonist
REMARK      ATC code: H01AC02
EFFICACY    Growth hormone (GH) receptor agonist
COMMENT     human growth hormone derivative
TARGET      GHR [HSA:2690] [KO:K05080]
DBLINKS     CAS: 82030-87-3
            PubChem: 47207545
///
ENTRY       D05885                      Drug
NAME        Somavubove (USAN/INN)
FORMULA     C976H1533N265O286S8
EXACT_MASS  21798.1325
MOL_WEIGHT  21811.7391
SEQUENCE    Ala Phe Pro Ala Met Ser Leu Ser Gly Leu Phe Ala Asn Ala Val Leu
            Arg Ala Gln His Leu His Gln Leu Ala Ala Asp Thr Phe Lys Glu Phe
            Glu Arg Thr Tyr Ile Pro Glu Gly Gln Arg Tyr Ser Ile Gln Asn Thr
            Gln Val Ala Phe Cys Phe Ser Glu Thr Ile Pro Ala Pro Thr Gly Lys
            Asn Glu Ala Gln Gln Lys Ser Asp Leu Glu Leu Leu Arg Ile Ser Leu
            Leu Leu Ile Gln Ser Trp Leu Gly Pro Leu Gln Phe Leu Ser Arg Val
            Phe Thr Asn Ser Leu Val Phe Gly Thr Ser Asp Arg Arg Tyr Glu Lys
            Leu Lys Asp Leu Glu Glu Gly Ile Leu Ala Leu Met Arg Glu Leu Glu
            Asp Gly Thr Pro Arg Ala Gly Gln Ile Leu Lys Gln Thr Tyr Asp Lys
            Phe Asp Thr Asn Met Arg Ala Asp Asp Ala Leu Leu Lys Asn Tyr Gly
            Leu Leu Ser Cys Phe Arg Lys Asp Leu His Lys Thr Glu Thr Tyr Leu
            Arg Val Met Lys Cys Arg Arg Phe Gly Glu Ala Ser Cys Ala Phe
            (Disulfide bridge: 53-164, 181-189)
  TYPE      Peptide
EFFICACY    Galactopoietic (veterinary)
COMMENT     bovine growth hormone derivative
DBLINKS     CAS: 126752-39-4
            PubChem: 47207546
///
ENTRY       D05886                      Drug
NAME        Somenopor (USAN/INN)
FORMULA     C938H1469N225O275S7
EXACT_MASS  20509.5926
MOL_WEIGHT  20522.498
SEQUENCE    Ala Phe Pro Ala Met Pro Leu Ser Ser Ser Phe Ala Asn Ala Val Leu
            Arg Ala Gln His Leu His Gln Leu Ala Ala Asp Thr Tyr Lys Glu Phe
            Gly Gln Arg Tyr Ser Ile Gln Asn Ala Gln Ala Ala Phe Cys Phe Ser
            Glu Thr Ile Pro Ala Pro Thr Gly Lys Asp Glu Ala Gln Gln Arg Ser
            Asp Val Glu Leu Leu Arg Phe Ser Leu Leu Leu Ile Gln Ser Trp Leu
            Gly Pro Val Gln Phe Lys Ser Arg Val Phe Thr Asn Ser Leu Val Phe
            Gly Thr Ser Asp Arg Val Tyr Glu Lys Leu Lys Asp Leu Glu Glu Gly
            Ile Gln Ala Leu Met Arg Glu Leu Glu Asp Gly Ser Pro Arg Ala Gly
            Gln Ile Leu Lys Gln Thr Tyr Asp Lys Phe Asp Thr Asn Leu Arg Ser
            Asp Asp Ala Leu Leu Lys Asn Tyr Gly Leu Leu Ser Cys Phe Lys Lys
            Asp Leu Asp Asp Ala Gln Thr Tyr Leu Arg Val Met Lys Cys Arg Arg
            Phe Val Gln Ser Ser Cys Ala Phe
  TYPE      Peptide
EFFICACY    Growth hormone (porcine)
COMMENT     porcine growth hormone derivative
DBLINKS     CAS: 119693-74-2
            PubChem: 47207547
///
ENTRY       D05887                      Drug
NAME        Sometribove (USAN/INN);
            Posilac (TN)
FORMULA     C978H1537N265O286S9
EXACT_MASS  21858.1359
MOL_WEIGHT  21871.8573
SEQUENCE    Met Phe Pro Ala Met Ser Leu Ser Gly Leu Phe Ala Asn Ala Val Leu
            Arg Ala Gln His Leu His Gln Leu Ala Ala Asp Thr Phe Lys Glu Phe
            Glu Arg Thr Tyr Ile Pro Glu Gly Gln Arg Tyr Ser Ile Gln Asn Thr
            Gln Val Ala Phe Cys Phe Ser Glu Thr Ile Pro Ala Pro Thr Gly Lys
            Asn Glu Ala Gln Gln Lys Ser Asp Leu Glu Leu Leu Arg Ile Ser Leu
            Leu Leu Ile Gln Ser Trp Leu Gly Pro Leu Gln Phe Leu Ser Arg Val
            Phe Thr Asn Ser Leu Val Phe Gly Thr Ser Asp Arg Val Tyr Glu Lys
            Leu Lys Asp Leu Glu Glu Gly Ile Leu Ala Leu Met Arg Glu Leu Glu
            Asp Gly Thr Pro Arg Ala Gly Gln Ile Leu Lys Gln Thr Tyr Asp Lys
            Phe Asp Thr Asn Met Arg Ser Asp Asp Ala Leu Leu Lys Asn Tyr Gly
            Leu Leu Ser Cys Phe Arg Lys Asp Leu His Lys Thr Glu Thr Tyr Leu
            Arg Val Met Lys Cys Arg Arg Phe Gly Glu Ala Ser Cys Ala Phe
            (Disulfide bridge: 53-164, 181-189)
  TYPE      Peptide
EFFICACY    Growth stimulant (veterinary)
COMMENT     bovine growth hormone derivative
DBLINKS     CAS: 102744-97-8
            PubChem: 47207548
///
ENTRY       D05888                      Drug
NAME        Sometripor (USAN/INN)
FORMULA     C979H1527N265O287S8
EXACT_MASS  21844.0805
MOL_WEIGHT  21857.723
SEQUENCE    Met Phe Pro Ala Met Pro Leu Ser Ser Leu Phe Ala Asn Ala Val Leu
            Arg Ala Gln His Leu His Gln Leu Ala Ala Asp Thr Tyr Lys Glu Phe
            Glu Arg Ala Tyr Ile Pro Glu Gly Gln Arg Tyr Ser Ile Gln Asn Ala
            Gln Ala Ala Phe Cys Phe Ser Glu Thr Ile Pro Ala Pro Thr Gly Lys
            Asp Glu Ala Gln Gln Arg Ser Asp Val Glu Leu Leu Arg Phe Ser Leu
            Leu Leu Ile Gln Ser Trp Leu Gly Pro Val Gln Phe Leu Ser Arg Val
            Phe Thr Asn Ser Leu Val Phe Gly Thr Ser Asp Arg Val Tyr Glu Lys
            Leu Lys Asp Leu Glu Glu Gly Ile Gln Ala Leu Met Arg Glu Leu Glu
            Asp Gly Ser Pro Arg Ala Gly Gln Ile Leu Lys Gln Thr Tyr Asp Lys
            Phe Asp Thr Asn Leu Arg Ser Asp Asp Ala Leu Leu Lys Asn Tyr Gly
            Leu Leu Ser Cys Phe Lys Lys Asp Leu His Lys Ala Glu Thr Tyr Leu
            Arg Val Met Lys Cys Arg Arg Phe Val Glu Ser Ser Cys Ala Phe
            (Disulfide bridge: 53-164, 181-189)
  TYPE      Peptide
EFFICACY    Growth stimulant (veterinary)
COMMENT     porcine growth hormone derivative
DBLINKS     CAS: 102733-72-2
            PubChem: 47207549
///
ENTRY       D05889                      Drug
NAME        Somfasepor (USAN/INN);
            Grolene (TN)
FORMULA     C938H1465N257O278S6
EXACT_MASS  20969.6724
MOL_WEIGHT  20982.6138
SEQUENCE    Ser Leu Phe Ala Asn Ala Val Leu Arg Ala Gln His Leu His Gln Leu
            Ala Ala Asp Thr Tyr Lys Glu Phe Glu Arg Ala Tyr Ile Pro Glu Gly
            Gln Arg Tyr Ser Ile Gln Asn Ala Gln Ala Ala Phe Cys Phe Ser Glu
            Thr Ile Pro Ala Pro Thr Gly Lys Asp Glu Ala Gln Gln Arg Ser Asp
            Val Glu Leu Leu Arg Phe Ser Leu Leu Leu Ile Gln Ser Trp Leu Gly
            Pro Val Gln Phe Leu Ser Arg Val Phe Thr Asn Ser Leu Val Phe Gly
            Thr Ser Asp Arg Val Tyr Glu Lys Leu Lys Asp Leu Glu Glu Gly Ile
            Gln Ala Leu Met Arg Glu Leu Glu Asp Gly Ser Pro Arg Ala Gly Gln
            Ile Leu Lys Gln Thr Tyr Asp Lys Phe Asp Thr Asn Leu Arg Ser Asp
            Asp Ala Leu Leu Lys Asn Tyr Gly Leu Leu Ser Cys Phe Lys Lys Asp
            Leu His Lys Ala Glu Thr Tyr Leu Arg Val Met Lys Cys Arg Arg Phe
            Val Glu Ser Ser Cys Ala Phe (Disulfide bridge: 45-156, 173-181)
  TYPE      Peptide
EFFICACY    Growth stimulant (veterinary)
COMMENT     porcine growth hormone derivative
DBLINKS     CAS: 129566-95-6
            PubChem: 47207550
///
ENTRY       D05890                      Drug
NAME        Somidobove (USAN/INN);
            Opiflex (TN)
FORMULA     C1020H1596N274O302S9
EXACT_MASS  22803.5439
MOL_WEIGHT  22817.8258
SEQUENCE    Met Phe Pro Leu Asp Asp Asp Asp Lys Phe Pro Ala Met Ser Leu Ser
            Gly Leu Phe Ala Asn Ala Val Leu Arg Ala Gln His Leu His Gln Leu
            Ala Ala Asp Thr Phe Lys Glu Phe Glu Arg Thr Tyr Ile Pro Glu Gly
            Gln Arg Tyr Ser Ile Gln Asn Thr Gln Val Ala Phe Cys Phe Ser Glu
            Thr Ile Pro Ala Pro Thr Gly Lys Asn Glu Ala Gln Gln Lys Ser Asp
            Leu Glu Leu Leu Arg Ile Ser Leu Leu Leu Ile Gln Ser Trp Leu Gly
            Pro Leu Gln Phe Leu Ser Arg Val Phe Thr Asn Ser Leu Val Phe Gly
            Thr Ser Asp Arg Val Tyr Glu Lys Leu Lys Asp Leu Glu Glu Gly Ile
            Leu Ala Leu Met Arg Glu Leu Glu Asp Gly Thr Pro Arg Ala Gly Gln
            Ile Leu Lys Gln Thr Tyr Asp Lys Phe Asp Thr Asn Met Arg Ser Asp
            Asp Ala Leu Leu Lys Asn Tyr Gly Leu Leu Ser Cys Phe Arg Lys Asp
            Leu His Lys Thr Glu Thr Tyr Leu Arg Val Met Lys Cys Arg Arg Phe
            Gly Glu Ala Ser Cys Ala Phe (Disulfide bridge: 61-172, 189-197)
  TYPE      Peptide
EFFICACY    Galactopoietic (veterinary)
COMMENT     bovine growth hormone derivative
DBLINKS     CAS: 89383-13-1
            PubChem: 47207551
///
ENTRY       D05891                      Drug
NAME        Sonepiprazole mesylate (USAN)
FORMULA     C21H27N3O3S. CH4SO3
EXACT_MASS  497.1654
MOL_WEIGHT  497.628
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01476  Dopamine D4-receptor antagonist
EFFICACY    Antipsychotic, Dopamine D4 receptor antagonist
TARGET      DRD4 [HSA:1815] [KO:K04147]
INTERACTION  
DBLINKS     CAS: 170858-34-1
            PubChem: 47207552
            LigandBox: D05891
ATOM        33
            1   C1y C    26.5300  -23.0300
            2   O2x O    26.5300  -24.4300
            3   C1x C    27.7200  -25.1300
            4   C1x C    28.9100  -24.4300
            5   C8y C    28.9100  -23.0300
            6   C8y C    27.7200  -22.3300
            7   C8x C    30.1700  -22.3300
            8   C8x C    30.1700  -20.9300
            9   C8x C    28.9100  -20.2300
            10  C8x C    27.7200  -20.9300
            11  C8y C    16.8000  -18.8300
            12  C8x C    16.8000  -20.2300
            13  C8x C    17.9900  -20.9300
            14  C8y C    19.2500  -20.2300
            15  C8x C    19.2500  -18.8300
            16  C8x C    17.9900  -18.1300
            17  S4a S    15.6100  -18.1300
            18  N1a N    14.3500  -17.4300
            19  O1d O    16.3100  -16.9400
            20  O1d O    14.9100  -19.3200
            21  N1y N    20.4400  -20.9300
            22  C1x C    20.4400  -22.3300
            23  C1x C    21.7000  -23.0300
            24  N1y N    22.8900  -22.3300
            25  C1x C    22.8900  -20.9300
            26  C1x C    21.7000  -20.2300
            27  C1b C    24.1500  -23.0300
            28  C1b C    25.3400  -22.3300
            29  O1d O    34.5800  -20.7900
            30  S4a S    34.5800  -22.1900
            31  C1a C    33.1800  -22.1900
            32  O1d O    35.9800  -22.1900
            33  O1d O    34.5800  -23.5900
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   11  17 1
            19   17  18 1
            20   17  19 2
            21   17  20 2
            22   14  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31    1  28 1 #Up
            32   29  30 2
            33   30  31 1
            34   30  32 1
            35   30  33 2
///
ENTRY       D05892                      Drug
NAME        Sorbic acid (NF)
FORMULA     C6H8O2
EXACT_MASS  112.0524
MOL_WEIGHT  112.1265
EFFICACY    Pharmaceutic aid (antimicrobial preservative)
DBLINKS     CAS: 110-44-1
            PubChem: 47207553
            LigandBox: D05892
            NIKKAJI: J2.449J
ATOM        8
            1   O6a O    24.2897  -19.2032
            2   C6a C    25.5021  -18.5032
            3   C2b C    26.7145  -19.2032
            4   C2b C    27.9271  -18.5032
            5   C2b C    29.1395  -19.2032
            6   C2b C    30.3519  -18.5032
            7   C1a C    31.5644  -19.2032
            8   O6a O    25.5021  -17.1032
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     2   8 2
///
ENTRY       D05893                      Drug
NAME        Sorbinil (USAN/INN)
FORMULA     C11H9FN2O3
EXACT_MASS  236.0597
MOL_WEIGHT  236.1992
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Antidiabetic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 68367-52-2
            PubChem: 47207554
            PDB-CCD: SBI
            LigandBox: D05893
            NIKKAJI: J19.107H
ATOM        17
            1   C8y C     8.7500  -18.2700
            2   C8x C     8.7500  -19.6700
            3   C8x C     9.9624  -20.3700
            4   C8y C    11.1749  -19.6700
            5   C8y C    11.1749  -18.2700
            6   C8x C     9.9624  -17.5700
            7   O2x O    12.3873  -20.3700
            8   C1x C    13.5997  -19.6700
            9   C1x C    13.5997  -18.2700
            10  C1z C    12.3873  -17.5700
            11  N1x N    13.5275  -16.7579
            12  C5x C    13.1073  -15.4225
            13  N1x N    11.7074  -15.4094
            14  C5x C    11.2624  -16.7369
            15  O5x O     9.8624  -16.7369
            16  O5x O    13.9453  -14.2916
            17  X   F     7.5376  -17.5700
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  11 1 #Up
            16   10  14 1 #Down
            17   14  15 2
            18   12  16 2
            19    1  17 1
///
ENTRY       D05894                      Drug
NAME        Sorbitan laurate (INN);
            Sorbitan monolaurate (NF);
            Span 20 (TN)
FORMULA     C18H34O6
EXACT_MASS  346.2355
MOL_WEIGHT  346.459
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 1338-39-2
            PubChem: 47207555
            LigandBox: D05894
            NIKKAJI: J230.960B
ATOM        24
            1   C1b C    26.0782  -19.0395
            2   C1b C    25.0138  -19.6782
            3   C7a C    23.5946  -19.0395
            4   O7a O    22.5302  -19.6782
            5   O6a O    23.5946  -17.7622
            6   C1b C    21.3238  -18.9686
            7   C1c C    20.0465  -19.6782
            8   C1y C    18.8402  -18.9686
            9   C1y C    18.8402  -17.5494
            10  C1y C    17.4920  -17.1236
            11  C1x C    16.6404  -18.2590
            12  O2x O    17.4920  -19.3943
            13  O1a O    17.0662  -15.7753
            14  O1a O    19.9756  -16.7688
            15  O1a O    20.0465  -21.0974
            16  C1b C    27.3072  -19.7491
            17  C1b C    28.5364  -19.0395
            18  C1b C    29.7654  -19.7491
            19  C1b C    30.9944  -19.0395
            20  C1b C    32.2085  -19.7405
            21  C1b C    33.4098  -19.0395
            22  C1b C    34.6390  -19.7491
            23  C1b C    35.8680  -19.0395
            24  C1a C    37.0971  -19.7491
BOND        24
            1     3   4 1
            2     3   5 2
            3     4   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    8  12 1
            11   10  13 1 #Down
            12    9  14 1 #Up
            13    7  15 1 #Up
            14    1   2 1
            15    2   3 1
            16    1  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
///
ENTRY       D05895                      Drug
NAME        Sorbitan oleate (INN);
            Sorbitan monooleate (NF);
            Arlacel (TN)
FORMULA     C24H44O6
EXACT_MASS  428.3138
MOL_WEIGHT  428.6026
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 1338-43-8
            PubChem: 47207556
            LigandBox: D05895
            NIKKAJI: J230.961K
ATOM        30
            1   O7a O    18.8119  -19.7114
            2   C1b C    17.6196  -19.0101
            3   C1c C    16.3571  -19.7114
            4   C1y C    15.1648  -19.0101
            5   C1y C    15.1648  -17.6073
            6   C1y C    13.8321  -17.1163
            7   C1x C    12.9905  -18.3087
            8   O2x O    13.8321  -19.4309
            9   O1a O    13.4113  -15.7837
            10  O1a O    16.2870  -16.7656
            11  O1a O    16.3571  -21.1142
            12  C7a C    19.8640  -19.0802
            13  C1b C    22.3188  -19.0802
            14  C1b C    21.1265  -19.7816
            15  O6a O    19.8640  -17.6774
            16  C1b C    23.5336  -19.7816
            17  C1b C    24.7485  -19.0802
            18  C1b C    25.9633  -19.7816
            19  C1b C    27.1781  -19.0802
            20  C1b C    28.3930  -19.7816
            21  C2b C    29.6078  -19.0802
            22  C2b C    31.0106  -19.0802
            23  C1b C    32.2308  -19.7816
            24  C1b C    33.4457  -19.0802
            25  C1b C    34.6605  -19.7816
            26  C1b C    35.8752  -19.0802
            27  C1b C    37.0901  -19.7816
            28  C1b C    38.3049  -19.0802
            29  C1b C    39.5197  -19.7816
            30  C1a C    40.7346  -19.0802
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     4   8 1
            9     6   9 1 #Down
            10    5  10 1 #Up
            11    3  11 1 #Up
            12    1  12 1
            13   12  15 2
            14   13  14 1
            15   14  12 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
///
ENTRY       D05896                      Drug
NAME        Sorbitan palmitate (INN);
            Sorbitan monopalmitate (NF);
            Span 40 (TN)
FORMULA     C22H42O6
EXACT_MASS  402.2981
MOL_WEIGHT  402.5653
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 26266-57-9
            PubChem: 47207557
            ChEBI: 188692
            LigandBox: D05896
            NIKKAJI: J262.889I
ATOM        28
            1   C1b C    24.3352  -28.1885
            2   C1b C    23.2801  -28.8215
            3   C7a C    21.8734  -28.1885
            4   O7a O    20.8183  -28.8215
            5   O6a O    21.8734  -26.9224
            6   C1b C    19.5522  -28.1182
            7   C1c C    18.2861  -28.8215
            8   C1y C    17.0904  -28.1182
            9   C1y C    17.0904  -26.7114
            10  C1y C    15.7540  -26.2894
            11  C1x C    14.9099  -27.4148
            12  O2x O    15.7540  -28.5402
            13  O1a O    15.3320  -24.9530
            14  O1a O    18.2158  -25.9377
            15  O1a O    18.2861  -30.2283
            16  C1b C    25.6013  -28.8919
            17  C1b C    26.7970  -28.1885
            18  C1b C    28.0631  -28.8919
            19  C1b C    29.2588  -28.1885
            20  C1b C    30.5249  -28.8919
            21  C1b C    31.7207  -28.1885
            22  C1b C    32.9867  -28.8919
            23  C1b C    34.1825  -28.1885
            24  C1b C    35.4486  -28.8919
            25  C1b C    36.6443  -28.1885
            26  C1b C    37.9104  -28.8919
            27  C1b C    39.1061  -28.1885
            28  C1a C    40.3722  -28.8919
BOND        28
            1     3   4 1
            2     3   5 2
            3     4   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    8  12 1
            11   10  13 1 #Down
            12    9  14 1 #Up
            13    7  15 1 #Up
            14    1   2 1
            15    2   3 1
            16    1  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
///
ENTRY       D05897                      Drug
NAME        Sorbitan stearate (INN);
            Sorbitan monostearate (NF);
            Span 60 (TN)
FORMULA     C24H46O6
EXACT_MASS  430.3294
MOL_WEIGHT  430.6184
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 1338-41-6
            PubChem: 47207558
            LigandBox: D05897
            NIKKAJI: J262.890B
ATOM        30
            1   C1b C    23.2190  -28.2007
            2   C1b C    22.1587  -28.8369
            3   C7a C    20.7449  -28.2007
            4   O7a O    19.6845  -28.8369
            5   O6a O    20.7449  -26.9283
            6   C1b C    18.4828  -28.1300
            7   C1c C    17.2104  -28.8369
            8   C1y C    16.0087  -28.1300
            9   C1y C    16.0087  -26.7162
            10  C1y C    14.6656  -26.2921
            11  C1x C    13.8173  -27.4231
            12  O2x O    14.6656  -28.5542
            13  O1a O    14.2414  -24.9490
            14  O1a O    17.1397  -25.9386
            15  O1a O    17.2104  -30.2507
            16  C1b C    24.4434  -28.9076
            17  C1b C    25.6678  -28.2007
            18  C1b C    26.8922  -28.9076
            19  C1b C    28.1165  -28.2007
            20  C1b C    29.3409  -28.9076
            21  C1b C    30.5653  -28.2007
            22  C1b C    31.7896  -28.9076
            23  C1b C    33.0141  -28.2007
            24  C1b C    34.2384  -28.9076
            25  C1b C    35.4629  -28.2007
            26  C1b C    36.6872  -28.9076
            27  C1b C    37.9116  -28.2007
            28  C1b C    39.1360  -28.9076
            29  C1b C    40.3604  -28.2007
            30  C1a C    41.5847  -28.9076
BOND        30
            1     3   4 1
            2     3   5 2
            3     4   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    8  12 1
            11   10  13 1 #Down
            12    9  14 1 #Up
            13    7  15 1 #Up
            14    1   2 1
            15    2   3 1
            16    1  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
///
ENTRY       D05898                      Drug
NAME        Sorbitan trioleate (INN/NF);
            Arlacel 85 (TN)
FORMULA     C60H108O8
EXACT_MASS  956.8044
MOL_WEIGHT  957.4947
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 26266-58-0
            PubChem: 47207559
            LigandBox: D05898
            NIKKAJI: J262.892I
ATOM        68
            1   O7a O    19.6264  -28.0205
            2   C1b C    18.5053  -27.3899
            3   C1c C    17.2440  -28.0205
            4   C1y C    16.0528  -27.3899
            5   C1y C    16.0528  -25.9885
            6   C1y C    14.7916  -25.4980
            7   C1x C    13.9507  -26.6892
            8   O2x O    14.7916  -27.7403
            9   O1a O    14.3712  -24.2368
            10  O7a O    17.1740  -25.1477
            11  O7a O    17.2440  -30.1927
            12  C7a C    20.6775  -27.4600
            13  C1b C    23.0599  -27.4600
            14  C1b C    21.8687  -28.0906
            15  O6a O    20.6775  -26.0586
            16  C7a C    17.1740  -23.8163
            17  O6a O    15.9127  -23.1857
            18  C1b C    18.3652  -23.0456
            19  C7a C    18.4352  -30.8233
            20  O6a O    18.4352  -32.2247
            21  C1b C    20.8877  -30.8934
            22  C1b C    19.6965  -30.2628
            23  C1b C    19.5788  -23.7463
            24  C1b C    20.7925  -23.0456
            25  C1b C    22.0061  -23.7463
            26  C1b C    23.2197  -23.0456
            27  C1b C    24.4334  -23.7463
            28  C1b C    25.6470  -23.0456
            29  C2b C    26.8607  -23.7463
            30  C2b C    28.2621  -23.7463
            31  C1b C    29.4587  -23.0456
            32  C1b C    30.6724  -23.7463
            33  C1b C    31.8860  -23.0456
            34  C1b C    33.0996  -23.7463
            35  C1b C    34.3133  -23.0456
            36  C1b C    35.5269  -23.7463
            37  C1b C    36.7405  -23.0456
            38  C1a C    37.9543  -23.7463
            39  C1b C    24.2735  -28.1607
            40  C1b C    25.4872  -27.4600
            41  C1b C    26.7008  -28.1607
            42  C1b C    27.9144  -27.4600
            43  C1b C    29.1281  -28.1607
            44  C2b C    30.3417  -27.4600
            45  C2b C    31.7431  -27.4600
            46  C1b C    32.9622  -28.1607
            47  C1b C    34.1759  -27.4600
            48  C1b C    35.3895  -28.1607
            49  C1b C    36.6031  -27.4600
            50  C1b C    37.8168  -28.1607
            51  C1b C    39.0304  -27.4600
            52  C1b C    40.2440  -28.1607
            53  C1a C    41.4578  -27.4600
            54  C1b C    22.1013  -30.1927
            55  C1b C    23.3150  -30.8934
            56  C1b C    24.5286  -30.1927
            57  C1b C    25.7422  -30.8934
            58  C1b C    26.9560  -30.1927
            59  C2b C    28.1696  -30.8934
            60  C2b C    29.5710  -30.8934
            61  C1b C    30.7900  -30.1927
            62  C1b C    32.0037  -30.8934
            63  C1b C    33.2173  -30.1927
            64  C1b C    34.4309  -30.8934
            65  C1b C    35.6446  -30.1927
            66  C1b C    36.8583  -30.8934
            67  C1b C    38.0719  -30.1927
            68  C1a C    39.2856  -30.8934
BOND        68
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     4   8 1
            9     6   9 1 #Down
            10    5  10 1 #Up
            11    3  11 1 #Up
            12    1  12 1
            13   12  15 2
            14   10  16 1
            15   16  17 2
            16   11  19 1
            17   19  20 2
            18   16  18 1
            19   13  14 1
            20   14  12 1
            21   21  22 1
            22   22  19 1
            23   18  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   13  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   21  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 2
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
///
ENTRY       D05899                      Drug
NAME        Sorbitan tristearate (USAN/INN);
            Span 65 (TN)
FORMULA     C60H114O8
EXACT_MASS  962.8514
MOL_WEIGHT  963.5424
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 26658-19-5
            PubChem: 47207560
            LigandBox: D05899
ATOM        68
            1   C7a C    20.5973  -27.3429
            2   O7a O    19.5481  -27.9511
            3   O6a O    20.5973  -26.1211
            4   C1b C    18.3832  -27.2811
            5   C1c C    17.2022  -27.9662
            6   C1y C    16.0466  -27.3026
            7   C1y C    16.0466  -25.9522
            8   C1y C    14.7624  -25.5349
            9   C1x C    13.9686  -26.6274
            10  O2x O    14.7624  -27.7198
            11  O1a O    14.3358  -24.2235
            12  O7a O    17.1344  -25.1619
            13  O7a O    17.2052  -30.0941
            14  C7a C    17.1312  -23.8458
            15  O6a O    15.9483  -23.1668
            16  C7a C    18.3547  -30.7542
            17  O6a O    18.3579  -32.0950
            18  C1b C    18.3692  -23.1094
            19  C1b C    19.5879  -23.8130
            20  C1b C    20.8065  -23.1094
            21  C1b C    22.0251  -23.8130
            22  C1b C    23.2438  -23.1094
            23  C1b C    24.4624  -23.8130
            24  C1b C    25.6810  -23.1094
            25  C1b C    26.8997  -23.8130
            26  C1b C    28.1183  -23.1094
            27  C1b C    29.3370  -23.8130
            28  C1b C    30.5556  -23.1094
            29  C1b C    31.7742  -23.8130
            30  C1b C    32.9929  -23.1094
            31  C1b C    34.2115  -23.8130
            32  C1b C    35.4301  -23.1094
            33  C1b C    36.6488  -23.8130
            34  C1a C    37.8674  -23.1094
            35  C1b C    21.8167  -28.0345
            36  C1b C    23.0354  -27.3309
            37  C1b C    24.2540  -28.0345
            38  C1b C    25.4726  -27.3309
            39  C1b C    26.6913  -28.0345
            40  C1b C    27.9099  -27.3309
            41  C1b C    29.1285  -28.0345
            42  C1b C    30.3472  -27.3309
            43  C1b C    31.5658  -28.0345
            44  C1b C    32.7845  -27.3309
            45  C1b C    34.0031  -28.0345
            46  C1b C    35.2217  -27.3309
            47  C1b C    36.4404  -28.0345
            48  C1b C    37.6590  -27.3309
            49  C1b C    38.8776  -28.0345
            50  C1b C    40.0963  -27.3309
            51  C1a C    41.3149  -28.0345
            52  C1b C    19.5653  -30.0748
            53  C1b C    20.7840  -30.7784
            54  C1b C    22.0026  -30.0748
            55  C1b C    23.2212  -30.7784
            56  C1b C    24.4399  -30.0748
            57  C1b C    25.6585  -30.7784
            58  C1b C    26.8771  -30.0748
            59  C1b C    28.0958  -30.7784
            60  C1b C    29.3144  -30.0748
            61  C1b C    30.5331  -30.7784
            62  C1b C    31.7517  -30.0748
            63  C1b C    32.9703  -30.7784
            64  C1b C    34.1890  -30.0748
            65  C1b C    35.4076  -30.7784
            66  C1b C    36.6261  -30.0748
            67  C1b C    37.8448  -30.7784
            68  C1a C    39.0634  -30.0748
BOND        68
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    8  11 1 #Down
            12    7  12 1 #Up
            13    5  13 1 #Up
            14   12  14 1
            15   14  15 2
            16   13  16 1
            17   16  17 2
            18   14  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35    1  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   16  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
///
ENTRY       D05900                      Drug
NAME        Timoprazole (INN)
FORMULA     C13H11N3OS
EXACT_MASS  257.0623
MOL_WEIGHT  257.3109
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
EFFICACY    Antisecretory (gastric acid), Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     CAS: 57237-97-5
            PubChem: 17398308
            LigandBox: D05900
            NIKKAJI: J11.738B
ATOM        18
            1   C8x C    11.5500  -19.2500
            2   C8x C    11.5500  -20.6500
            3   C8x C    12.7624  -21.3500
            4   C8y C    13.9749  -20.6500
            5   C8y C    13.9749  -19.2500
            6   C8x C    12.7624  -18.5500
            7   N5x N    15.3064  -21.0826
            8   C8y C    16.1293  -19.9500
            9   N4x N    15.3064  -18.8174
            10  S4a S    17.5000  -19.9500
            11  C1b C    18.2000  -21.1624
            12  O3c O    18.2000  -18.7376
            13  C8y C    19.5998  -21.1624
            14  C8x C    20.2903  -22.3580
            15  C8x C    21.6903  -22.3578
            16  C8x C    22.3901  -21.1453
            17  C8x C    21.6997  -19.9498
            18  N5x N    20.2997  -19.9499
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
///
ENTRY       D05901                      Drug
NAME        Picoprazole (INN)
FORMULA     C17H17N3O3S
EXACT_MASS  343.0991
MOL_WEIGHT  343.4002
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
EFFICACY    Antisecretory (gastric acid), Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     CAS: 78090-11-6
            PubChem: 17398309
            LigandBox: D05901
            NIKKAJI: J126.216E
ATOM        24
            1   C8y C    15.0494  -15.0568
            2   C8y C    15.0494  -16.4624
            3   C8x C    16.2667  -17.1652
            4   C8y C    17.4841  -16.4624
            5   C8y C    17.4841  -15.0568
            6   C8x C    16.2667  -14.3539
            7   N5x N    18.8210  -16.8968
            8   C8y C    19.6472  -15.7596
            9   N4x N    18.8210  -14.6224
            10  S4a S    21.0234  -15.7596
            11  C1b C    21.7262  -16.9769
            12  C8y C    23.1317  -16.9769
            13  O3c O    21.7262  -14.5423
            14  C8y C    23.8250  -18.1773
            15  C8x C    25.2306  -18.1771
            16  C8x C    25.9332  -16.9597
            17  C8x C    25.2401  -15.7594
            18  N5x N    23.8344  -15.7595
            19  C1a C    23.1368  -19.3693
            20  C1a C    13.8321  -17.1652
            21  C7a C    13.8321  -14.3539
            22  O7a O    12.6318  -15.0471
            23  O6a O    13.8320  -12.9485
            24  C1a C    11.4396  -14.3589
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   10  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   14  19 1
            22    2  20 1
            23    1  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
///
ENTRY       D05902                      Drug
NAME        Soterenol hydrochloride (USAN)
FORMULA     C12H20N2O4S. HCl
EXACT_MASS  324.0911
MOL_WEIGHT  324.8241
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 14816-67-2
            PubChem: 47207561
            LigandBox: D05902
            NIKKAJI: J327.456J
ATOM        20
            1   X   Cl   19.0937  -25.7751
            2   C8y C    10.1500  -21.5600
            3   C8y C    10.1500  -22.9600
            4   C8x C    11.3624  -23.6600
            5   C8y C    12.5749  -22.9600
            6   C8x C    12.5749  -21.5600
            7   C8x C    11.3624  -20.8600
            8   C1c C    13.8060  -23.6710
            9   C1b C    15.0112  -22.9753
            10  O1a O    13.8057  -25.0599
            11  N1b N    16.1935  -23.6581
            12  C1c C    17.3875  -22.9688
            13  C1a C    18.5754  -23.6548
            14  C1a C    17.3877  -21.5603
            15  O1a O     8.9376  -20.8600
            16  N1b N     8.9376  -23.6600
            17  S4a S     7.7421  -22.9696
            18  C1a C     6.5547  -23.6551
            19  O3c O     6.7521  -21.9797
            20  O3c O     8.7320  -21.9797
BOND        19
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14    2  15 1
            15    3  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   17  20 2
///
ENTRY       D05903                      Drug
NAME        Sotirimod (USAN)
FORMULA     C14H17N5
EXACT_MASS  255.1484
MOL_WEIGHT  255.3183
EFFICACY    Antineoplastic, Antiviral
COMMENT     Treatment of dermatologic diseases, including actinic keratosis, infections, cancer
DBLINKS     CAS: 227318-75-4
            PubChem: 47207562
            LigandBox: D05903
ATOM        19
            1   C8x C    15.5963  -18.0525
            2   C8x C    15.5963  -19.4465
            3   C8x C    16.8036  -20.1436
            4   C8y C    18.0110  -19.4465
            5   C8y C    18.0110  -18.0525
            6   N5x N    16.8036  -17.3554
            7   N5x N    19.2183  -20.1436
            8   C8y C    20.4256  -19.4465
            9   C8y C    20.4256  -18.0525
            10  C8y C    19.2183  -17.3554
            11  N5x N    21.4617  -17.1196
            12  C8y C    20.8946  -15.8460
            13  N4y N    19.5081  -15.8520
            14  N1a N    21.6182  -20.1351
            15  C1a C    21.5876  -14.6333
            16  C1b C    18.8045  -14.6455
            17  C1c C    17.4302  -14.6513
            18  C1a C    16.7156  -13.4260
            19  C1a C    16.7444  -15.8506
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   10  13 1
            16    8  14 1
            17   12  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
///
ENTRY       D05904                      Drug
NAME        Sparfosate sodium (USAN)
FORMULA     C6H8NO8P. 2Na
EXACT_MASS  298.9783
MOL_WEIGHT  299.0829
EFFICACY    Antineoplastic
DBLINKS     CAS: 66569-27-5
            PubChem: 47207563
            LigandBox: D05904
            NIKKAJI: J19.108F
ATOM        18
            1   C1c C    24.2346  -17.2010
            2   C1b C    25.4965  -16.5877
            3   C6a C    23.0077  -16.5526
            4   N1b N    24.2229  -18.7202
            5   C6a C    26.6360  -17.3822
            6   O6a O    21.8157  -17.2654
            7   O6a O    23.0311  -15.1736
            8   O6a O    27.9330  -16.7689
            9   O6a O    26.6884  -18.6792
            10  C5a C    23.0160  -19.4044
            11  C1b C    21.8134  -18.6973
            12  O5a O    23.0052  -20.7898
            13  P1b P    20.6188  -19.3746
            14  O1c O    19.4063  -20.0746 #-
            15  O1c O    19.9383  -18.1844 #-
            16  O1c O    21.3280  -20.6149
            17  Z   Na   17.1500  -20.0900 #+
            18  Z   Na   17.7800  -18.1300 #+
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     4  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       D05905                      Drug
NAME        Sparsomycin (USAN/INN)
FORMULA     C13H19N3O5S2
EXACT_MASS  361.0766
MOL_WEIGHT  361.4371
EFFICACY    Antineoplastic
DBLINKS     CAS: 1404-64-4
            PubChem: 47207564
            PDB-CCD: SPS
            LigandBox: D05905
            NIKKAJI: J9.501J
ATOM        23
            1   N4x N    28.5600  -13.3700
            2   C8y C    28.5600  -14.7700
            3   N4x N    27.3700  -15.4700
            4   C8y C    26.1100  -14.7700
            5   C8y C    26.1100  -13.3700
            6   C8y C    27.3700  -12.6700
            7   O5x O    27.3700  -11.2700
            8   O5x O    29.7500  -15.4700
            9   C2b C    24.9900  -12.6700
            10  C1a C    24.9200  -15.4700
            11  C2b C    23.7300  -13.3700
            12  C5a C    22.6100  -12.6700
            13  N1b N    21.4200  -13.3700
            14  O5a O    22.6100  -11.2700
            15  C1c C    20.2300  -12.6700
            16  C1b C    19.0400  -13.3700
            17  S4a S    17.7800  -12.6700
            18  O3c O    17.7800  -11.2000
            19  C1b C    16.5900  -13.3000
            20  S2a S    15.4000  -12.6000
            21  C1a C    14.2100  -13.3000
            22  C1b C    20.2300  -11.2700
            23  O1a O    21.4200  -10.5700
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    4  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   17  19 1 #Down
            20   19  20 1
            21   20  21 1
            22   15  22 1 #Down
            23   22  23 1
///
ENTRY       D05906                      Drug
NAME        Leminoprazole (INN)
FORMULA     C19H23N3OS
EXACT_MASS  341.1562
MOL_WEIGHT  341.4704
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
EFFICACY    Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     CAS: 104340-86-5
            PubChem: 17398310
            LigandBox: D05906
            NIKKAJI: J386.736F
ATOM        24
            1   C8x C     7.2100  -20.2300
            2   C8x C     7.2100  -21.6300
            3   C8x C     8.4224  -22.3300
            4   C8y C     9.6349  -21.6300
            5   C8y C     9.6349  -20.2300
            6   C8x C     8.4224  -19.5300
            7   N5x N    10.9664  -22.0626
            8   C8y C    11.7893  -20.9300
            9   N4x N    10.9664  -19.7974
            10  S4a S    13.1600  -20.9300
            11  C1b C    13.8600  -22.1424
            12  O3c O    13.8600  -19.7176
            13  C8y C    15.2598  -22.1424
            14  C8y C    15.9503  -23.3380
            15  C8x C    17.3503  -23.3378
            16  C8x C    18.0501  -22.1253
            17  C8x C    17.3597  -20.9298
            18  C8x C    15.9597  -20.9299
            19  N1c N    15.2649  -24.5252
            20  C1a C    13.8602  -24.5254
            21  C1b C    15.9529  -25.7165
            22  C1c C    17.3598  -25.7164
            23  C1a C    18.0486  -26.9089
            24  C1a C    18.0712  -24.4841
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       D05907                      Drug
NAME        Spiradoline mesylate (USAN)
FORMULA     C22H30Cl2N2O2. CH4SO3
EXACT_MASS  520.1565
MOL_WEIGHT  521.4975
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
EFFICACY    Analgesic
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 87173-97-5
            PubChem: 47207565
            LigandBox: D05907
ATOM        33
            1   C1y C    25.1379  -20.6264
            2   C1x C    25.1380  -22.0335
            3   C1x C    26.3493  -22.7327
            4   C1z C    27.5605  -22.0333
            5   C1x C    27.5603  -20.6261
            6   C1y C    26.3490  -19.9270
            7   C8y C    17.9076  -20.6352
            8   C8y C    17.9076  -22.0338
            9   C8x C    19.1188  -22.7331
            10  C8x C    20.3301  -22.0338
            11  C8y C    20.3301  -20.6352
            12  C8x C    19.1188  -19.9359
            13  X   Cl   16.6964  -19.9359
            14  X   Cl   16.6964  -22.7331
            15  C1b C    21.5599  -19.9249
            16  C5a C    22.7639  -20.6199
            17  N1c N    23.9451  -19.9378
            18  O5a O    22.7643  -22.0334
            19  C1a C    23.9451  -18.5375
            20  N1y N    26.3490  -18.5374
            21  C1x C    27.4936  -17.7056
            22  C1x C    27.0562  -16.3600
            23  C1x C    25.6412  -16.3601
            24  C1x C    25.2041  -17.7058
            25  O2x O    27.7068  -23.4244
            26  C1x C    29.0753  -23.7151
            27  C1x C    29.7746  -22.5037
            28  C1x C    28.8384  -21.4642
            29  O1d O    33.0021  -19.1896
            30  S4a S    33.0021  -20.5842
            31  C1a C    31.6077  -20.5842
            32  O1d O    34.3968  -20.5842
            33  O1d O    33.0021  -21.9787
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    7  13 1
            14    8  14 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20    1  17 1 #Down
            21    6  20 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30    4  25 1 #Up
            31    4  28 1 #Down
            32   29  30 2
            33   30  31 1
            34   30  32 1
            35   30  33 2
///
ENTRY       D05908                      Drug
NAME        Spiramycin (JAN/USAN/INN);
            Rovamycin (TN)
FORMULA     C43H73N2O14R
SOURCE      Streptomyces ambofaciens [TAX:1889]
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Same as: C01754
            Therapeutic category: 6419
            ATC code: J01FA02
            Chemical structure group: DG00602
            Product (DG00602): D05908<JP> D02420<JP>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
COMMENT     R: See Spiramycin [CPD:C01754]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 8025-81-8
            PubChem: 47207566
            NIKKAJI: J203.517K
ATOM        60
            1   C1y C    24.3265  -27.0478
            2   C1y C    25.4421  -27.7004
            3   O2a O    23.2154  -27.7004
            4   C1y C    24.3265  -25.7661
            5   C1y C    26.5700  -27.0478
            6   N1c N    25.4421  -28.9890
            7   C1y C    22.1055  -28.3418
            8   O2x O    25.4421  -25.1247
            9   C1a C    23.2212  -25.1247
            10  C1y C    26.5700  -25.7661
            11  O1a O    27.6868  -27.7004
            12  C1a C    26.5586  -29.6292
            13  C1a C    24.3322  -29.6292
            14  C1x C    22.1055  -29.6234
            15  O2x O    20.9775  -27.7004
            16  O2a O    28.8199  -23.1440
            17  C1z C    20.9775  -30.2761
            18  C1y C    19.8618  -28.3418
            19  C1y C    25.3798  -19.4577
            20  C1y C    19.8618  -29.6234
            21  C1a C    20.1076  -31.5066
            22  O1a O    21.8826  -31.6670
            23  C1a C    18.7566  -27.7004
            24  C1y C    25.4442  -18.1352
            25  C1y C    24.2872  -20.1276
            26  O1a O    18.7566  -30.2761
            27  C1x C    24.2234  -17.4882
            28  C1b C    26.4783  -17.4824
            29  C1y C    24.3162  -21.5188
            30  O2a O    23.2582  -19.5618
            31  C1y C    24.2234  -16.1895
            32  C4a C    27.6007  -18.1182
            33  C1x C    23.0954  -22.1142
            34  C1y C    23.0896  -15.5481
            35  C1a C    25.3333  -15.5425
            36  O4a O    28.7106  -17.4654
            37  C7x C    21.9273  -21.4672
            38  C2x C    21.9797  -16.1895
            39  O2a O    23.0896  -14.2673
            40  O7x O    20.7607  -22.1086
            41  O6a O    21.9273  -20.1788
            42  C2x C    21.9797  -17.4882
            43  C1y C    19.6100  -21.4091
            44  C2x C    20.8403  -18.1352
            45  C1x C    19.5930  -20.0467
            46  C1a C    18.5228  -22.0743
            47  C2x C    20.8699  -19.4406
            48  C1a C    23.2478  -18.2794
            49  O2a O    25.4175  -22.1938
            50  R   R    25.4187  -23.4138
            51  C1y C    21.9804  -13.6269
            52  O2x O    21.9844  -12.3512
            53  C1y C    20.8751  -11.7107
            54  C1y C    19.7659  -12.3512
            55  C1x C    19.7659  -13.6320
            56  C1x C    20.8751  -14.2724
            57  C1a C    20.8751  -10.4299
            58  N1c N    18.6567  -11.7107
            59  C1a C    18.6567  -10.4299
            60  C1a C    17.5474  -12.3512
BOND        63
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43    7  15 1
            44   51  39 1 #Up
            45   10  16 1 #Up
            46   14  17 1
            47   15  18 1
            48   19  16 1 #Down
            49   17  20 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  51 1
            56   17  21 1 #Down
            57   53  57 1 #Up
            58   17  22 1 #Up
            59   54  58 1 #Down
            60   18  23 1 #Down
            61   58  59 1
            62   19  24 1
            63   58  60 1
///
ENTRY       D05909                      Drug
NAME        Spirogermanium hydrochloride (USAN);
            Spiro-32 (TN)
FORMULA     C17H36GeN2. 2HCl
EXACT_MASS  414.1624
MOL_WEIGHT  414.043
EFFICACY    Antineoplastic
DBLINKS     CAS: 41992-22-7
            PubChem: 47207567
            NIKKAJI: J388.442B
ATOM        22
            1   C1x C    29.8900  -20.6500
            2   N1y N    29.8900  -19.2500
            3   C1x C    28.5600  -18.8300
            4   C1z C    27.7200  -19.9500
            5   C1x C    28.5600  -21.0700
            6   C1x C    27.0200  -18.7600
            7   C1x C    25.6200  -18.7600
            8   Z   Ge   24.9200  -19.9500
            9   C1x C    25.6200  -21.1400
            10  C1x C    27.0200  -21.1400
            11  C1b C    23.9301  -18.9601
            12  C1b C    23.9301  -20.9399
            13  C1a C    22.5846  -19.3206
            14  C1a C    22.5846  -20.5794
            15  C1b C    31.0192  -18.4224
            16  C1b C    32.2882  -18.9811
            17  C1b C    33.4106  -18.1582
            18  N1c N    34.6644  -18.7096
            19  C1a C    35.7931  -17.8817
            20  C1a C    34.6746  -20.0803
            21  X   Cl   39.2700  -19.6700
            22  X   Cl   39.2700  -19.6700
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    8  11 1
            13    8  12 1
            14   11  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
BRACKET     1    37.7300  -20.5100   37.7300  -18.9000
            1    40.2500  -18.9000   40.2500  -20.5100
            1  2
  ORIGINAL  1   21
  REPEAT    1   22
///
ENTRY       D05910                      Drug
NAME        Spiromustine (USAN/INN)
FORMULA     C14H23Cl2N3O2
EXACT_MASS  335.1167
MOL_WEIGHT  336.2573
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 56605-16-4
            PubChem: 47207568
            LigandBox: D05910
            NIKKAJI: J21.383G
ATOM        21
            1   C1z C    25.0485  -17.1032
            2   C5x C    24.6565  -18.4486
            3   N1x N    23.8962  -16.3135
            4   N1y N    23.2528  -18.4896
            5   O5x O    25.5106  -19.5600
            6   C5x C    22.7847  -17.1617
            7   C1b C    22.4512  -19.6360
            8   O5x O    21.4394  -16.7639
            9   C1x C    26.0384  -18.0931
            10  C1x C    27.3907  -17.7308
            11  C1x C    27.7531  -16.3785
            12  C1x C    26.7631  -15.3885
            13  C1x C    25.4108  -15.7509
            14  C1b C    21.0784  -19.6573
            15  N1c N    20.3899  -20.8937
            16  C1b C    18.9711  -20.8462
            17  C1b C    21.0597  -22.0783
            18  C1b C    22.4694  -22.0211
            19  X   Cl   23.2313  -23.2249
            20  C1b C    18.2244  -22.0450
            21  X   Cl   16.8010  -22.0672
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 2
            8     4   6 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 1
            22   20  21 1
///
ENTRY       D05911                      Drug
NAME        Spiroplatin (USAN/INN)
FORMULA     Pt. C8H18N2. SO4
EXACT_MASS  433.0635
MOL_WEIGHT  433.3885
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 74790-08-2
            PubChem: 47207569
            LigandBox: D05911
ATOM        16
            1   C1x C    12.1800  -18.0600
            2   C1x C    13.5800  -18.0600
            3   C1z C    14.2800  -16.8476
            4   C1x C    13.5800  -15.6351
            5   C1x C    12.1800  -15.6351
            6   C1x C    11.4800  -16.8476
            7   C1b C    14.9800  -18.0600
            8   N1a N    16.3800  -18.0600
            9   N1a N    16.3800  -15.6351
            10  C1b C    14.9800  -15.6351
            11  S4a S    24.1500  -16.8000
            12  O1d O    24.1500  -15.4000
            13  O1d O    24.1500  -18.2000
            14  O1d O    22.7500  -16.8000 #-
            15  O1d O    25.5500  -16.8000 #-
            16  Z   Pt   19.8100  -16.8000 #2+
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     9  10 1
            10    3  10 1
            11   11  12 2
            12   11  13 2
            13   11  14 1
            14   11  15 1
///
ENTRY       D05912                      Drug
NAME        Spiroxasone (USAN/INN)
FORMULA     C24H34O3S
EXACT_MASS  402.2229
MOL_WEIGHT  402.59
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01676  Aldosterone antagonist
             DG01885  Potassium-sparing diuretic
EFFICACY    Diuretic, Aldosterone antagonist
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 6673-97-8
            PubChem: 47207570
            ChEBI: 177471
            LigandBox: D05912
            NIKKAJI: J8.429H
ATOM        28
            1   C1z C    46.1137  -16.4089
            2   C1z C    44.9193  -17.0758
            3   C1x C    47.2731  -17.1046
            4   O2x O    47.2152  -15.6147
            5   C1x C    45.0179  -15.6090
            6   C1y C    44.9720  -18.4440
            7   C1x C    43.7483  -16.3916
            8   C1a C    44.2295  -15.5450
            9   C1x C    47.2558  -18.3972
            10  C1x C    46.8035  -14.2460
            11  C1x C    45.4412  -14.3103
            12  C1y C    43.7251  -19.1165
            13  C1x C    42.5598  -17.0642
            14  C1y C    42.5482  -18.4265
            15  C1y C    43.7251  -20.4788
            16  C1z C    41.3654  -19.1049
            17  C1x C    42.5365  -21.1630
            18  S2a S    44.9020  -21.1689
            19  C2y C    41.3597  -20.4673
            20  C1x C    40.1828  -18.4208
            21  C1a C    41.3537  -17.7367
            22  C5a C    46.0846  -20.4848
            23  C2x C    40.1828  -21.1572
            24  C1x C    38.9999  -19.1049
            25  C1a C    47.2615  -21.1689
            26  O5a O    46.0906  -19.1165
            27  C5x C    38.9999  -20.4673
            28  O5x O    37.8173  -21.1572
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   27  28 2
            28    6   9 1
            29   10  11 1
            30   13  14 1
            31   17  19 1
            32   24  27 1
///
ENTRY       D05913                      Drug
NAME        Sprodiamide (USAN/INN)
FORMULA     C16H26N5O8. Dy
EXACT_MASS  580.1073
MOL_WEIGHT  578.9063
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 128470-17-7
            PubChem: 47207571
            LigandBox: D05913
ATOM        30
            1   C6a C    26.0947  -25.3475
            2   O6a O    24.9784  -25.9918 #-
            3   O6a O    26.0950  -24.0676
            4   C1b C    27.3837  -25.3475
            5   O6a O    23.8775  -27.9344 #-
            6   C6a C    23.8775  -29.2234
            7   C1b C    24.5220  -30.3397
            8   C1b C    26.1101  -31.8014
            9   N1c N    27.2264  -31.1569
            10  O5a O    24.9939  -29.8679
            11  C5a C    24.9939  -31.1569
            12  C1b C    28.3427  -31.8014
            13  C1b C    29.4590  -31.1569
            14  N1c N    29.4590  -29.8679
            15  C1b C    30.5752  -29.2234
            16  C1b C    30.5752  -27.9344
            17  N1c N    29.4590  -27.2900
            18  C1b C    29.4590  -26.0010
            19  C5a C    28.3427  -25.3565
            20  O5a O    27.2264  -26.0010
            21  O6a O    22.6109  -29.5629
            22  N1b N    23.8776  -31.8014
            23  C1b C    30.5752  -30.5124
            24  C6a C    31.6778  -29.8757
            25  O6a O    32.7719  -30.5073
            26  O6a O    31.6779  -28.5792 #-
            27  N1b N    28.3427  -24.0677
            28  C1a C    29.4763  -23.4130
            29  C1a C    22.7440  -31.1468
            30  Z   Dy   26.6901  -28.3856 #3+
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     8   9 1
            7    10  11 2
            8     8  11 1
            9     9  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 2
            18    7   9 1
            19    6  21 2
            20   11  22 1
            21   14  23 1
            22   23  24 1
            23   24  25 2
            24   24  26 1
            25    4  17 1
            26   19  27 1
            27   27  28 1
            28   22  29 1
///
ENTRY       D05914                      Drug
NAME        Squalamine lactate (USAN);
            Squalamine lactate hydrate
FORMULA     C34H65N3O5S. (C3H6O3)x. yH2O
SOURCE      Squalus acanthias [TAX:7797]
EFFICACY    Antineoplastic, Angiogenesis inhibitor
COMMENT     treatment of advanced malignancies
DBLINKS     PubChem: 47207572
            LigandBox: D05914
ATOM        50
            1   C1x C    18.0568  -18.8403
            2   C1y C    18.0568  -20.2366
            3   C1x C    19.2437  -20.9347
            4   C1y C    20.4306  -20.2366
            5   C1z C    20.4306  -18.8403
            6   C1x C    19.2437  -18.1422
            7   C1x C    21.6174  -20.9347
            8   C1y C    22.8740  -20.2366
            9   C1y C    22.8740  -18.8403
            10  C1y C    21.6174  -18.1422
            11  C1y C    24.0609  -18.1422
            12  C1z C    24.0609  -16.7459
            13  C1x C    22.8740  -16.1176
            14  C1x C    21.6174  -16.7459
            15  C1a C    20.4306  -17.4440
            16  N1b N    16.8701  -20.9347
            17  C1a C    24.0609  -15.4195
            18  O1a O    24.0609  -20.9347
            19  C1b C    15.6832  -20.2366
            20  C1b C    14.4964  -20.9347
            21  C1b C    13.3095  -20.2366
            22  N1b N    12.1228  -20.9347
            23  C1b C    11.0057  -20.2366
            24  C1x C    26.4345  -18.1422
            25  C1x C    26.4345  -16.7459
            26  C1y C    25.2477  -16.1176
            27  C1c C    25.2477  -14.7213
            28  C1b C    26.4345  -14.0232
            29  C1a C    24.0609  -14.0232
            30  C1b C    27.6214  -14.7213
            31  C1c C    28.8081  -14.0232
            32  C1c C    29.9252  -14.7213
            33  O2a O    28.8081  -12.6269
            34  C1a C    31.1120  -14.0232
            35  C1a C    29.9252  -16.1176
            36  S4a S    27.5515  -11.9288
            37  O1d O    26.3647  -11.3005
            38  O1d O    28.2497  -10.7419
            39  O1d O    26.8534  -13.1854
            40  C1b C     9.7966  -20.9347
            41  C1b C     8.5873  -20.2366
            42  C1b C     7.3782  -20.9347
            43  N1a N     6.1689  -20.2366
            44  C1c C    13.0303  -15.1401
            45  C6a C    14.2869  -14.4420
            46  C1a C    13.0303  -16.5364
            47  O1a O    11.8435  -14.4420
            48  O6a O    15.4738  -15.1401
            49  O6a O    14.2869  -13.1854
            50  O0  O    20.2909  -13.1854
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    5  15 1 #Up
            18   12  17 1 #Up
            19    8  18 1 #Down
            20   22  23 1
            21   11  24 1
            22   24  25 1
            23   25  26 1
            24   12  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 1 #Down
            28   28  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 1 #Up
            32   32  34 1
            33   32  35 1
            34   33  36 1
            35   36  37 1
            36   36  38 2
            37   36  39 2
            38    2  16 1 #Up
            39   16  19 1
            40   19  20 1
            41   20  21 1
            42   21  22 1
            43   23  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   44  45 1
            48   44  46 1
            49   44  47 1 #Down
            50   45  48 1
            51   45  49 2
BRACKET     1     9.9400  -16.9400    9.9400  -11.9000
            1    16.7300  -11.9000   16.7300  -16.9400
            1  x
  ORIGINAL  1   49  50  51  52  53  54
  REPEAT    1 
            2    18.2700  -14.0000   18.2700  -11.9700
            2    20.5800  -11.9700   20.5800  -14.0000
            2  y
  ORIGINAL  2   55
  REPEAT    2 
///
ENTRY       D05915                      Drug
NAME        Squalane (NF)
FORMULA     C30H62
EXACT_MASS  422.4852
MOL_WEIGHT  422.8133
EFFICACY    Pharmaceutic aid (vehicle, oleaginous)
DBLINKS     CAS: 111-01-3
            PubChem: 47207573
            LigandBox: D05915
            NIKKAJI: J1.982H
ATOM        30
            1   C1a C    37.5200   -8.8900
            2   C1c C    36.3300   -9.5900
            3   C1b C    35.1400   -8.8900
            4   C1b C    33.9500   -9.5900
            5   C1b C    32.7600   -8.8900
            6   C1c C    31.5700   -9.5900
            7   C1b C    30.3800   -8.8900
            8   C1b C    29.1900   -9.5900
            9   C1b C    28.0000   -8.8900
            10  C1c C    26.8100   -9.5900
            11  C1b C    25.6200   -8.8900
            12  C1b C    24.4300   -9.5900
            13  C1b C    23.2400   -8.8900
            14  C1b C    22.0500   -9.5900
            15  C1c C    20.8600   -8.8900
            16  C1b C    19.6700   -9.5900
            17  C1b C    18.4800   -8.8900
            18  C1b C    17.2900   -9.5900
            19  C1c C    16.1000   -8.8900
            20  C1b C    14.9100   -9.5900
            21  C1b C    13.7200   -8.8900
            22  C1b C    12.5300   -9.5900
            23  C1c C    11.3400   -8.8900
            24  C1a C    10.1500   -9.5900
            25  C1a C    11.3400   -7.4900
            26  C1a C    16.1000   -7.4900
            27  C1a C    20.8600   -7.4900
            28  C1a C    36.3300  -10.9900
            29  C1a C    31.5700  -10.9900
            30  C1a C    26.8100  -10.9900
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1
            25   19  26 1
            26   15  27 1
            27    2  28 1
            28    6  29 1
            29   10  30 1
///
ENTRY       D05916                      Drug
NAME        Stallimycin hydrochloride (USAN);
            Herperal (TN)
FORMULA     C22H27N9O4. HCl
EXACT_MASS  517.1953
MOL_WEIGHT  517.9686
EFFICACY    Antibacterial
DBLINKS     CAS: 6576-51-8
            PubChem: 47207574
            LigandBox: D05916
            NIKKAJI: J369.048B
ATOM        36
            1   C8y C    16.3211  -19.6168
            2   C8x C    17.7223  -19.6168
            3   C8y C    18.1553  -18.2841
            4   N4y N    17.0217  -17.4605
            5   C8x C    15.8881  -18.2841
            6   C1a C    17.0217  -16.0437
            7   N1b N    15.4974  -20.7504
            8   C4a C    14.0857  -20.7423
            9   N1b N    20.5823  -18.2841
            10  C5a C    19.3687  -17.5835
            11  O5a O    19.3688  -16.1842
            12  C8y C    21.8044  -17.5784
            13  C8x C    23.2057  -17.5784
            14  C8y C    23.6386  -16.2458
            15  N4y N    22.5050  -15.4221
            16  C8x C    21.3715  -16.2458
            17  C1a C    22.5051  -14.0120
            18  N1b N    26.0656  -16.2458
            19  C5a C    24.8522  -15.5451
            20  O5a O    24.8523  -14.1521
            21  C8y C    27.2711  -15.5498
            22  C8x C    28.6723  -15.5498
            23  C8y C    29.1053  -14.2172
            24  N4y N    27.9717  -13.3936
            25  C8x C    26.8380  -14.2172
            26  N1b N    31.5323  -14.2172
            27  C5a C    30.3188  -13.5166
            28  O5a O    30.3189  -12.1204
            29  C1a C    27.9718  -11.9803
            30  C1b C    32.7377  -13.5213
            31  C1b C    33.9344  -14.2124
            32  C2c C    35.1226  -13.5264
            33  N1a N    36.3150  -14.2150
            34  N2a N    35.1228  -12.1205
            35  O4a O    13.3844  -21.9406
            36  X   Cl   32.0848  -18.7761
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     4   6 1
            7     1   7 1
            8     7   8 1
            9     9  10 1
            10    3  10 1
            11   10  11 2
            12    9  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   12  16 2
            18   15  17 1
            19   18  19 1
            20   14  19 1
            21   19  20 2
            22   18  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   21  25 2
            28   26  27 1
            29   27  28 2
            30   23  27 1
            31   24  29 1
            32   26  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37    8  35 2
///
ENTRY       D05917                      Drug
NAME        Stamulumab (USAN)
EFFICACY    Myostatin inhibitor
COMMENT     Monoclonal antibody
            Treatment of muscular dystrophy and age-related sarcopenia or frailty
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 705287-60-1
            PubChem: 47207575
///
ENTRY       D05918                      Drug
NAME        Stannous chloride (NF);
            Stannous chloride dihydrate
FORMULA     SnCl2. 2H2O
EXACT_MASS  225.861
MOL_WEIGHT  225.6466
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 10025-69-1
            PubChem: 47207576
            ChEBI: 78074
            NIKKAJI: J138.738C
ATOM        5
            1   X   Cl   10.5000  -13.7900
            2   Z   Sn   11.9000  -13.7900
            3   X   Cl   13.7200  -13.7900
            4   O0  O    17.5700  -13.7900
            5   O0  O    17.5700  -13.7900
BOND        2
            1     1   2 1
            2     2   3 1
BRACKET     1    15.5400  -14.8400   15.5400  -12.8100
            1    18.2000  -12.8100   18.2000  -14.8400
            1  2
  ORIGINAL  1    4
  REPEAT    1    5
///
ENTRY       D05919                      Drug
NAME        Stannous fluoride (USP);
            Gingimed (TN)
FORMULA     SnF2
EXACT_MASS  157.899
MOL_WEIGHT  156.7068
REMARK      ATC code: A01AA04
EFFICACY    Dental caries prophylactic
  DISEASE   Dental decay [DS:H01331]
DBLINKS     CAS: 7783-47-3
            PubChem: 47207577
            ChEBI: 135933
            NIKKAJI: J134.260F
ATOM        3
            1   X   F    12.8800  -15.8200
            2   Z   Sn   14.2800  -15.8200
            3   X   F    16.2400  -15.8200
BOND        2
            1     1   2 1
            2     2   3 1
///
ENTRY       D05920                      Drug
NAME        Stannous pyrophosphate (USAN);
            TechneScan PYP (TN)
FORMULA     2Sn. P2O7
EXACT_MASS  413.7163
MOL_WEIGHT  411.3633
EFFICACY    Diagnostic aid (skeletal imaging)
DBLINKS     CAS: 15578-26-4
            PubChem: 47207578
            LigandBox: D05920
            NIKKAJI: J266.808D J399.795B
ATOM        11
            1   Z   Sn   10.8500  -15.4000 #2+
            2   P1b P    16.9769  -15.4462
            3   O2c O    18.2690  -15.4579
            4   O1c O    15.6265  -15.4579 #-
            5   O1c O    17.0351  -16.8554 #-
            6   O1c O    17.0117  -13.8442
            7   P1b P    19.6433  -15.4637
            8   O1c O    19.6901  -16.8611 #-
            9   O1c O    20.9297  -15.4462 #-
            10  O1c O    19.6607  -13.8382
            11  Z   Sn   10.8500  -15.4000 #2+
BOND        8
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     7   8 1
            7     7   9 1
            8     7  10 2
BRACKET     1    10.1500  -16.3800   10.1500  -14.2800
            1    12.8100  -14.2800   12.8100  -16.3800
            1  2
  ORIGINAL  1    1
  REPEAT    1   11
///
ENTRY       D05921                      Drug
NAME        Stannous sulfur colloid (USAN);
            TechneScan S.S.C. (TN)
EFFICACY    Diagnostic aid (bone, liver, and spleen imaging)
DBLINKS     PubChem: 47207579
///
ENTRY       D05922                      Drug
NAME        Stannsoporfin (USAN/INN);
            Stanate (TN)
FORMULA     C34H34N4O4. Sn. 2Cl. 2H
EXACT_MASS  754.1136
MOL_WEIGHT  754.29
EFFICACY    Antihyperbilirubinemia
COMMENT     Control of hyperbilirubinemia in preterm and term newborns (inhibitor of bilirubin [CPD:C00486])
TARGET      HMOX [HSA:3162 3163] [KO:K00510 K21418]
INTERACTION  
DBLINKS     CAS: 106344-20-1
            PubChem: 47207580
            LigandBox: D05922
ATOM        45
            1   C8y C    23.7814  -18.0604
            2   N5x N    26.1481  -19.4126
            3   C8y C    26.1481  -18.0604
            4   C8x C    24.9986  -17.3842
            5   N4x N    26.1481  -21.7794 #-
            6   C8y C    27.5006  -21.7794
            7   C8x C    28.2443  -20.6300
            8   C8y C    27.5006  -19.4126
            9   C8y C    22.4291  -19.4126
            10  C8x C    21.7528  -20.6300
            11  C8y C    22.4291  -21.7794
            12  N5x N    23.7814  -21.7794
            13  C8y C    23.7814  -23.1318
            14  C8x C    24.9986  -23.8755
            15  C8y C    26.1481  -23.1318
            16  C8y C    21.7528  -18.2632
            17  C8y C    22.6319  -17.3842
            18  C8y C    27.3653  -17.3842
            19  C8y C    28.2443  -18.2632
            20  C8y C    21.7528  -22.9966
            21  C8y C    22.6319  -23.8755
            22  C8y C    27.3653  -23.8755
            23  C8y C    28.2443  -22.9966
            24  C1a C    20.4003  -23.1318
            25  C1b C    22.4291  -25.2280
            26  C1a C    27.5681  -25.2280
            27  C1b C    20.4003  -18.0604
            28  C1a C    22.4291  -16.0317
            29  C1a C    27.5652  -15.9571
            30  C1b C    29.4287  -23.6779
            31  C1b C    30.6469  -22.9747
            32  C6a C    31.8648  -23.6779
            33  O6a O    33.0825  -22.9747 #-
            34  C1b C    29.4287  -17.5604
            35  C1b C    30.6469  -18.2635
            36  C6a C    31.8648  -17.5604
            37  O6a O    33.0825  -18.2635 #-
            38  O6a O    31.8648  -16.1541
            39  O6a O    31.8648  -25.0843
            40  C1a C    21.1022  -25.7500
            41  C1a C    19.5007  -19.1907
            42  N4x N    23.8480  -19.4126 #-
            43  Z   Sn   24.8632  -20.6300
            44  X   Cl   24.9900  -18.9700 #-
            45  X   Cl   24.9200  -22.3300 #-
BOND        46
            1     2   3 1
            2     3   4 2
            3     1   4 1
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     2   8 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   5 1
            15    9  16 2
            16    1  17 2
            17   17  16 1
            18    3  18 1
            19    8  19 1
            20   18  19 2
            21   11  20 1
            22   13  21 1
            23   20  21 2
            24   15  22 1
            25    6  23 1
            26   23  22 2
            27   20  24 1
            28   21  25 1
            29   22  26 1
            30   16  27 1
            31   17  28 1
            32   18  29 1
            33   23  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   19  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42   32  39 2
            43   25  40 1
            44   27  41 1
            45    9  42 1
            46    1  42 1
///
ENTRY       D05923                      Drug
NAME        Statolon (USAN);
            Vistatolon (INN)
EFFICACY    Antiviral
DBLINKS     CAS: 11006-77-2
            PubChem: 47207581
///
ENTRY       D05924                      Drug
NAME        Steffimycin (USAN/INN)
FORMULA     C28H30O13
EXACT_MASS  574.1686
MOL_WEIGHT  574.53
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Anthracyclines
DBLINKS     CAS: 11033-34-4
            PubChem: 47207582
            LigandBox: D05924
            NIKKAJI: J55.621A
ATOM        41
            1   C1y C    23.4500  -26.1800
            2   C1z C    23.4500  -24.7800
            3   C5x C    24.6400  -24.0800
            4   C8y C    25.9000  -24.7800
            5   C8y C    25.9000  -26.1800
            6   C1y C    24.6400  -26.8800
            7   C8x C    27.0900  -24.0800
            8   C8y C    28.2800  -24.7800
            9   C8y C    28.2800  -26.1800
            10  C8y C    27.0900  -26.8800
            11  C5x C    29.4700  -24.0800
            12  C8y C    30.7300  -24.7800
            13  C8y C    30.7300  -26.1800
            14  C5x C    29.4700  -26.8800
            15  C8x C    31.9200  -24.0800
            16  C8y C    33.1100  -24.7800
            17  C8x C    33.1100  -26.1800
            18  C8y C    31.9200  -26.8800
            19  O5x O    29.4700  -28.2800
            20  O5x O    29.4700  -22.6800
            21  O5x O    24.6400  -22.6800
            22  O2a O    24.6400  -28.2800
            23  O1a O    31.9200  -28.2800
            24  O1a O    27.0900  -28.2800
            25  O2a O    34.3700  -24.0800
            26  C1a C    35.5600  -24.7800
            27  O2a O    22.2600  -26.8800
            28  C1a C    21.0700  -26.1800
            29  C1a C    22.2600  -24.0800
            30  O1a O    23.4500  -23.1000
            31  C1y C    23.4500  -28.9800
            32  C1y C    23.4500  -30.3800
            33  C1y C    22.2600  -31.0800
            34  C1y C    21.0000  -30.3800
            35  C1y C    21.0000  -28.9800
            36  O2x O    22.2600  -28.2800
            37  O2a O    24.6400  -31.0800
            38  C1a C    25.8300  -30.3800
            39  O1a O    22.2600  -32.4800
            40  O1a O    19.8100  -31.0800
            41  C1a C    19.8100  -28.2800
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22   14  19 2
            23   11  20 2
            24    3  21 2
            25    6  22 1
            26   18  23 1
            27   10  24 1
            28   16  25 1
            29   25  26 1
            30    1  27 1
            31   27  28 1
            32    2  29 1
            33    2  30 1
            34   22  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1
            41   32  37 1
            42   37  38 1
            43   33  39 1
            44   34  40 1
            45   35  41 1
///
ENTRY       D05925                      Drug
NAME        Stenbolone acetate (USAN)
FORMULA     C22H32O3
EXACT_MASS  344.2351
MOL_WEIGHT  344.4877
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
EFFICACY    Anabolic
INTERACTION  
DBLINKS     CAS: 1242-56-4
            PubChem: 47207583
            LigandBox: D05925
            NIKKAJI: J7.470E
ATOM        25
            1   C2y C    21.3701  -17.5613
            2   C5x C    21.3701  -18.9211
            3   C1x C    22.5477  -19.6009
            4   C1y C    23.7252  -18.9211
            5   C1z C    23.7252  -17.5613
            6   C2x C    22.5477  -16.8815
            7   C1x C    24.9027  -19.6009
            8   C1x C    26.0803  -18.9211
            9   C1y C    26.0803  -17.5613
            10  C1y C    24.9027  -16.8815
            11  C1y C    27.2580  -16.8815
            12  C1z C    27.2580  -15.5218
            13  C1x C    26.0803  -14.8420
            14  C1x C    24.9027  -15.5218
            15  C1x C    29.6129  -16.8815
            16  C1x C    29.6129  -15.5218
            17  C1y C    28.4354  -14.8420
            18  C1a C    27.1449  -14.1622
            19  O7a O    28.4406  -13.4823
            20  O5x O    20.1510  -19.6253
            21  C1a C    23.7222  -16.1624
            22  C1a C    20.1727  -16.8696
            23  C7a C    29.6283  -12.8029
            24  C1a C    30.8272  -13.5017
            25  O6a O    29.6339  -11.4102
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25    1  22 1
            26   19  23 1
            27   23  24 1
            28   23  25 2
///
ENTRY       D05926                      Drug
NAME        Stilbazium iodide (USAN/INN)
FORMULA     C31H36N3. I
EXACT_MASS  577.1954
MOL_WEIGHT  577.5421
EFFICACY    Anthelmintic
DBLINKS     CAS: 3784-99-4
            PubChem: 47207584
            LigandBox: D05926
            NIKKAJI: J383.172H
ATOM        35
            1   C8x C    24.7570  -16.6420
            2   C8y C    24.7570  -18.0475
            3   C8x C    25.9742  -18.7503
            4   C8x C    27.1915  -18.0475
            5   C8y C    27.1915  -16.6420
            6   C8x C    25.9742  -15.9392
            7   N1y N    23.5397  -18.7503
            8   C2b C    28.4275  -15.9281
            9   C2b C    29.6375  -16.6266
            10  C1x C    22.4171  -17.9456
            11  C1x C    21.3004  -18.7649
            12  C1x C    21.7344  -20.0800
            13  C1x C    23.1193  -20.0736
            14  C8y C    30.8245  -15.9411
            15  N5y N    32.0232  -16.6331 #+
            16  C8y C    33.2404  -15.9304
            17  C8x C    33.2404  -14.5248
            18  C8x C    32.0418  -13.8328
            19  C8x C    30.8245  -14.5355
            20  C1b C    32.0233  -18.0472
            21  C1a C    33.2198  -18.7382
            22  C2b C    34.4766  -16.6442
            23  C2b C    35.6787  -15.9499
            24  C8y C    36.8698  -16.6376
            25  C8x C    36.8699  -18.0473
            26  C8x C    38.0872  -18.7500
            27  C8y C    39.3044  -18.0471
            28  C8x C    39.3043  -16.6374
            29  C8x C    38.0870  -15.9348
            30  N1y N    40.5219  -18.7500
            31  C1x C    40.9710  -20.0808
            32  C1x C    42.3741  -20.0625
            33  C1x C    42.7903  -18.7223
            34  C1x C    41.6443  -17.9124
            35  X   I    30.4495  -17.9772 #-
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   16  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  34 1
///
ENTRY       D05927                      Drug
NAME        Stilonium iodide (USAN/INN);
            Elvetil (TN)
FORMULA     C22H30NO. I
EXACT_MASS  451.1372
MOL_WEIGHT  451.3842
EFFICACY    Antispasmodic
DBLINKS     CAS: 77257-42-2
            PubChem: 47207585
            LigandBox: D05927
ATOM        25
            1   C8x C    19.8800  -14.9100
            2   C8y C    19.8800  -16.3100
            3   C8x C    21.0924  -17.0100
            4   C8x C    22.3049  -16.3100
            5   C8y C    22.3049  -14.9100
            6   C8x C    21.0924  -14.2100
            7   O2a O    18.6676  -17.0100
            8   C2b C    23.5360  -14.1990
            9   C1b C    17.4721  -16.3196
            10  C2b C    24.7412  -14.8947
            11  C8y C    25.9235  -14.2119
            12  C8x C    27.1175  -14.9012
            13  C8x C    28.3299  -14.2012
            14  C8x C    28.3299  -12.8012
            15  C8x C    27.1360  -12.1119
            16  C8x C    25.9235  -12.8119
            17  C1b C    16.2847  -17.0051
            18  N1d N    15.0935  -16.3171 #+
            19  C1b C    13.8811  -15.6171
            20  C1b C    15.8030  -15.0879
            21  C1b C    14.4034  -17.5127
            22  C1a C    13.0201  -17.5127
            23  C1a C    17.2196  -15.0873
            24  C1a C    13.8811  -14.2102
            25  X   I    15.2600  -18.4100 #-
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   21  22 1
            24   20  23 1
            25   19  24 1
///
ENTRY       D05928                      Drug
NAME        Stiripentol (JAN/USAN/INN);
            Diacomit (TN)
FORMULA     C14H18O3
EXACT_MASS  234.1256
MOL_WEIGHT  234.2909
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 1139
            ATC code: N03AX17
            Product: D05928<JP/US>
EFFICACY    Anticonvulsant, Antiepileptic
  DISEASE   Dravet syndrome [DS:H01818]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565], CYP2C19 [HSA:1557], CYP2C9 [HSA:1559]
DBLINKS     CAS: 137767-55-6 49763-96-4
            PubChem: 47207586
            LigandBox: D05928
            NIKKAJI: J10.374H
ATOM        17
            1   C8y C    16.0300  -17.9200
            2   C8y C    16.0300  -19.3200
            3   C8x C    17.2424  -20.0200
            4   C8x C    18.4549  -19.3200
            5   C8y C    18.4549  -17.9200
            6   C8x C    17.2424  -17.2200
            7   O2x O    14.6985  -17.4874
            8   C1x C    13.8756  -18.6200
            9   O2x O    14.6985  -19.7526
            10  C2b C    19.6860  -17.2090
            11  C2b C    20.8912  -17.9047
            12  C1c C    22.0735  -17.2219
            13  C1d C    23.2675  -17.9112
            14  O1a O    22.0735  -15.8202
            15  C1a C    24.4799  -18.6112
            16  C1a C    22.5571  -19.1422
            17  C1a C    23.9565  -16.7172
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    5  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   13  16 1
            18   13  17 1
///
ENTRY       D05929                      Drug
NAME        Stirofos (USAN)
FORMULA     C10H9Cl4O4P
EXACT_MASS  363.8993
MOL_WEIGHT  365.9618
REMARK      Same as: C14513
EFFICACY    Insecticide (veterinary)
COMMENT     Organophosphorus insecticide
DBLINKS     CAS: 22248-79-9
            PubChem: 47207587
            ChEBI: 35005
            LigandBox: D05929
            NIKKAJI: J87.299G
ATOM        19
            1   C8y C     8.8900  -13.6500
            2   C8y C     8.8900  -15.0500
            3   C8x C    10.1024  -15.7500
            4   C8y C    11.3149  -15.0500
            5   C8y C    11.3149  -13.6500
            6   C8x C    10.1024  -12.9500
            7   X   Cl    7.6776  -12.9500
            8   X   Cl    7.6776  -15.7500
            9   X   Cl   12.5460  -12.9390
            10  C2c C    12.5460  -15.7610
            11  O2b O    13.7512  -15.0653
            12  C2b C    12.5457  -17.1499
            13  P1b P    14.9636  -14.3653
            14  O2b O    16.1760  -13.6653
            15  O3b O    14.2611  -13.1487
            16  O2b O    15.6610  -15.5732
            17  C1a C    17.0796  -15.5735
            18  C1a C    16.1760  -12.2500
            19  X   Cl   13.7462  -17.8434
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1
            17   16  17 1
            18   14  18 1
            19   12  19 1
///
ENTRY       D05930                      Drug
NAME        Streptonicozid (USAN);
            Streptohydrazid (TN)
FORMULA     (C27H44N10O12)2. 3H2SO4
EXACT_MASS  1694.5302
MOL_WEIGHT  1695.6316
EFFICACY    Antibacterial
DBLINKS     CAS: 5667-71-0
            PubChem: 47207588
            LigandBox: D05930
            NIKKAJI: J404.413D
ATOM        113
            1   C1y C    10.4300  -10.9900
            2   C1y C    10.4300  -12.3900
            3   C1y C    11.6424  -13.0900
            4   C1y C    12.8549  -12.3900
            5   C1y C    12.8549  -10.9900
            6   C1y C    11.6424  -10.2900
            7   O1a O    11.6424   -8.8902
            8   N1b N     9.2176  -10.2900
            9   C2c C     8.0221  -10.9804
            10  N1a N     6.8347  -10.2949
            11  N2a N     8.0220  -12.3897
            12  O1a O     9.2176  -13.0900
            13  O1a O    11.6424  -14.4898
            14  O2a O    14.0860  -13.1010
            15  N1b N    14.0860  -10.2790
            16  C2c C    15.2912  -10.9747
            17  N1a N    16.4735  -10.2919
            18  N2a N    15.2916  -12.3896
            19  C1y C    14.0924  -14.4898
            20  O2x O    12.9490  -15.3287
            21  C1y C    13.3936  -16.6753
            22  C1z C    14.8117  -16.6687
            23  C1y C    15.2435  -15.3180
            24  C1a C    12.5754  -17.8127
            25  C2b C    15.6453  -17.8052
            26  C1y C    18.5084  -15.3180
            27  O2a O    16.8760  -14.6180
            28  O2x O    18.5086  -16.7297
            29  C1y C    19.7212  -17.4295
            30  C1y C    20.9335  -16.7293
            31  C1y C    20.9333  -15.3175
            32  C1y C    19.7207  -14.6177
            33  N2b N    17.0739  -17.7890
            34  N1b N    17.7852  -18.9894
            35  O1a O    16.2224  -16.6486
            36  C5a C    17.1060  -20.1971
            37  C1b C    19.7214  -18.8299
            38  O1a O    20.9479  -19.5378
            39  O1a O    22.1437  -17.4278
            40  O1a O    22.1377  -14.6219
            41  N1b N    19.7206  -13.2301
            42  C1a C    20.9476  -12.5216
            43  O5a O    15.6801  -20.2125
            44  C8y C    17.8271  -21.4140
            45  C8x C    17.1440  -22.6289
            46  C8x C    17.8578  -23.8333
            47  N5x N    19.2577  -23.8174
            48  C8x C    19.9408  -22.6024
            49  C8x C    19.2270  -21.3980
            50  S4a S    27.8831  -15.9906
            51  O1d O    27.8831  -14.5914
            52  O1d O    27.8831  -17.3898
            53  O1d O    26.4837  -15.9906
            54  O1d O    29.2822  -15.9906
            55  C1y C    10.4300  -10.9900
            56  C1y C    10.4300  -12.3900
            57  C1y C    11.6424  -13.0900
            58  C1y C    12.8549  -12.3900
            59  C1y C    12.8549  -10.9900
            60  C1y C    11.6424  -10.2900
            61  O1a O    11.6424   -8.8902
            62  N1b N    14.0860  -10.2790
            63  C2c C    15.2912  -10.9747
            64  N1a N    16.4735  -10.2919
            65  N2a N    15.2916  -12.3896
            66  O2a O    14.0860  -13.1010
            67  C1y C    14.0924  -14.4898
            68  O2x O    12.9490  -15.3287
            69  C1y C    13.3936  -16.6753
            70  C1z C    14.8117  -16.6687
            71  C1y C    15.2435  -15.3180
            72  O2a O    16.8760  -14.6180
            73  C1y C    18.5084  -15.3180
            74  O2x O    18.5086  -16.7297
            75  C1y C    19.7212  -17.4295
            76  C1y C    20.9335  -16.7293
            77  C1y C    20.9333  -15.3175
            78  C1y C    19.7207  -14.6177
            79  N1b N    19.7206  -13.2301
            80  C1a C    20.9476  -12.5216
            81  O1a O    22.1377  -14.6219
            82  O1a O    22.1437  -17.4278
            83  C1b C    19.7214  -18.8299
            84  O1a O    20.9479  -19.5378
            85  C2b C    15.6453  -17.8052
            86  N2b N    17.0739  -17.7890
            87  N1b N    17.7852  -18.9894
            88  C5a C    17.1060  -20.1971
            89  O5a O    15.6801  -20.2125
            90  C8y C    17.8271  -21.4140
            91  C8x C    17.1440  -22.6289
            92  C8x C    17.8578  -23.8333
            93  N5x N    19.2577  -23.8174
            94  C8x C    19.9408  -22.6024
            95  C8x C    19.2270  -21.3980
            96  O1a O    16.2224  -16.6486
            97  C1a C    12.5754  -17.8127
            98  O1a O    11.6424  -14.4898
            99  O1a O     9.2176  -13.0900
            100 N1b N     9.2176  -10.2900
            101 C2c C     8.0221  -10.9804
            102 N1a N     6.8347  -10.2949
            103 N2a N     8.0220  -12.3897
            104 S4a S    27.8831  -15.9906
            105 O1d O    27.8831  -14.5914
            106 O1d O    27.8831  -17.3898
            107 O1d O    26.4837  -15.9906
            108 O1d O    29.2822  -15.9906
            109 S4a S    27.8831  -15.9906
            110 O1d O    27.8831  -14.5914
            111 O1d O    27.8831  -17.3898
            112 O1d O    26.4837  -15.9906
            113 O1d O    29.2822  -15.9906
BOND        116
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    2  12 1
            13    3  13 1
            14    4  14 1
            15    5  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   14  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  23 1
            25   21  24 1
            26   22  25 1
            27   26  27 1
            28   23  27 1
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   26  32 1
            35   25  33 2
            36   33  34 1
            37   22  35 1
            38   34  36 1
            39   29  37 1
            40   37  38 1
            41   30  39 1
            42   31  40 1
            43   32  41 1
            44   41  42 1
            45   36  43 2
            46   36  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   55  56 1
            54   56  57 1
            55   57  58 1
            56   58  59 1
            57   59  60 1
            58   55  60 1
            59   60  61 1
            60   55 100 1
            61  100 101 1
            62  101 102 1
            63  101 103 2
            64   56  99 1
            65   57  98 1
            66   58  66 1
            67   59  62 1
            68   62  63 1
            69   63  64 1
            70   63  65 2
            71   66  67 1
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   67  71 1
            77   69  97 1
            78   70  85 1
            79   73  72 1
            80   71  72 1
            81   73  74 1
            82   74  75 1
            83   75  76 1
            84   76  77 1
            85   77  78 1
            86   73  78 1
            87   85  86 2
            88   86  87 1
            89   70  96 1
            90   87  88 1
            91   75  83 1
            92   83  84 1
            93   76  82 1
            94   77  81 1
            95   78  79 1
            96   79  80 1
            97   88  89 2
            98   88  90 1
            99   90  91 2
            100  91  92 1
            101  92  93 2
            102  93  94 1
            103  94  95 2
            104  90  95 1
            105  50  51 2
            106  50  52 2
            107  50  53 1
            108  50  54 1
            109 104 105 2
            110 104 106 2
            111 104 107 1
            112 104 108 1
            113 109 110 2
            114 109 111 2
            115 109 112 1
            116 109 113 1
BRACKET     1     5.0400  -24.4300    5.0400   -7.7000
            1    23.5200   -7.7000   23.5200  -24.4300
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7  15  16  17  18  14  19  20  21  22
            1   23  27  26  28  29  30  31  32  41  42  40  39  37  38  25  33
            1   34  36  43  44  45  46  47  48  49  35  24  13  12   8   9  10
            1   11
  REPEAT    1   55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70
            1   71  72  73  74  75  76  77  78  79  80  81  82  83  84  85  86
            1   87  88  89  90  91  92  93  94  95  96  97  98  99 100 101 102
            1  103
            2    24.8500  -18.1300   24.8500  -13.5800
            2    30.7300  -13.5800   30.7300  -18.1300
            2  3
  ORIGINAL  2   50  51  52  53  54
  REPEAT    2  104 105 106 107 108 109 110 111 112 113
///
ENTRY       D05931                      Drug
NAME        Streptonigrin (USAN);
            Rufocromomycin (INN);
            Nigrin (TN)
FORMULA     C25H22N4O8
EXACT_MASS  506.1438
MOL_WEIGHT  506.4642
SOURCE      Streptomyces flocculus ATCC 13257
REMARK      Same as: C02081
EFFICACY    Antineoplastic
DBLINKS     CAS: 3930-19-6
            PubChem: 47207589
            ChEBI: 9287
            LigandBox: D05931
            NIKKAJI: J2.203I
ATOM        37
            1   C8y C    24.8746  -13.8720
            2   C8y C    24.8618  -12.4739
            3   C8y C    23.6751  -14.5777
            4   C8y C    26.0867  -14.5648
            5   C8y C    23.6560  -11.7941
            6   C8x C    26.0676  -11.7684
            7   C8y C    23.6751  -15.9693
            8   N1a N    22.4567  -13.8914
            9   C8y C    26.0996  -15.9630
            10  C1a C    27.2860  -13.8592
            11  C8y C    23.6368  -10.3960
            12  O1a O    22.4567  -12.4996
            13  C8x C    26.0610  -10.3703
            14  C8y C    22.4695  -16.6684
            15  N5x N    24.8938  -16.6619
            16  C6a C    27.3117  -16.6556
            17  C8y C    24.8424   -9.6905
            18  O2a O    22.4182   -9.7162
            19  N5x N    21.2380  -15.9630
            20  C8x C    22.4823  -18.0922
            21  O6a O    27.3117  -18.0537
            22  O6a O    28.5110  -15.9501
            23  O2a O    24.8233   -8.2922
            24  C1a C    21.2189  -10.4280
            25  C8y C    20.0194  -16.6813
            26  C8x C    21.2509  -18.7977
            27  C1a C    26.0225   -7.5804
            28  C8y C    20.0194  -18.0922
            29  C5x C    18.7945  -15.9821
            30  C5x C    18.7945  -18.8042
            31  C2y C    17.5887  -16.6813
            32  O5x O    18.7881  -14.5840
            33  C2y C    17.5887  -18.0922
            34  O5x O    18.7881  -20.1958
            35  N1a N    16.3765  -15.9821
            36  O2a O    16.3765  -18.7785
            37  C1a C    15.1707  -18.0794
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 2
            15    9  16 1
            16   11  17 2
            17   11  18 1
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 2
            26   23  27 1
            27   25  28 2
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 1
            36   36  37 1
            37    9  15 1
            38   13  17 1
            39   26  28 1
            40   31  33 2
///
ENTRY       D05932                      Drug
NAME        Streptozocin (JAN/USAN/INN);
            Streptozotocin;
            Zanosar (TN)
FORMULA     C8H15N3O7
EXACT_MASS  265.091
MOL_WEIGHT  265.2206
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      Same as: C07313
            Therapeutic category: 4219
            ATC code: L01AD04
            Product: D05932<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Islet cell carcinoma of the pancreas [DS:H00045]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 18883-66-4
            PubChem: 47207590
            ChEBI: 9288
            LigandBox: D05932
            NIKKAJI: J2.751K
ATOM        18
            1   C1y C    28.9277  -19.7690
            2   C1y C    27.7156  -20.4683
            3   C1y C    28.9277  -18.3703
            4   N1b N    30.1341  -20.4683
            5   C1y C    26.4975  -19.7690
            6   O1a O    27.7156  -21.8670
            7   O2x O    27.7156  -17.6650
            8   O1a O    30.1341  -17.6650
            9   C5a C    31.3405  -19.7631
            10  C1y C    26.4975  -18.3703
            11  O1a O    25.2854  -20.4683
            12  N1c N    32.5527  -20.4508
            13  O5a O    31.3347  -18.3644
            14  C1b C    25.2854  -17.6650
            15  C1a C    33.7649  -19.7573
            16  N2b N    32.5468  -21.8554
            17  O1a O    24.0615  -18.3527
            18  O3a O    31.3405  -22.5450
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   12  16 1
            16   14  17 1
            17    7  10 1
            18   16  18 2
///
ENTRY       D05933                      Drug
NAME        Strontium chloride Sr 85 (USAN);
            Stronscan-85 (TN)
FORMULA     SrCl2
EXACT_MASS  154.8506
MOL_WEIGHT  158.526
EFFICACY    Radioactive agent
DBLINKS     CAS: 24359-46-4
            PubChem: 47207591
ATOM        3
            1   Z   Sr   26.2754  -16.7101
            2   X   Cl   27.8154  -16.7101
            3   X   Cl   24.0354  -16.7031
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D05934                      Drug
NAME        Strontium nitrate Sr 85 (USAN)
FORMULA     2NO3. Sr
EXACT_MASS  208.8886
MOL_WEIGHT  211.6298
EFFICACY    Radioactive agent
DBLINKS     CAS: 24381-59-7
            PubChem: 47207592
            LigandBox: D05934
ATOM        9
            1   N2b N    26.2660  -17.2765 #+
            2   O3a O    26.2601  -15.8790
            3   O3a O    27.6166  -17.6390 #-
            4   O3a O    24.7695  -17.6390 #-
            5   Z   Sr   21.3500  -17.0100 #2+
            6   N2b N    26.2660  -17.2765 #+
            7   O3a O    26.2601  -15.8790
            8   O3a O    27.6166  -17.6390 #-
            9   O3a O    24.7695  -17.6390 #-
BOND        6
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     6   7 2
            5     6   8 1
            6     6   9 1
BRACKET     1    24.0100  -18.4800   24.0100  -15.0500
            1    28.7000  -15.0500   28.7000  -18.4800
            1  2
  ORIGINAL  1    1   2   3   4
  REPEAT    1    6   7   8   9
///
ENTRY       D05935                      Drug
NAME        Sucrose octaacetate (NF)
FORMULA     C28H38O19
EXACT_MASS  678.2007
MOL_WEIGHT  678.5899
EFFICACY    Pharmaceutic aid (alcohol denaturant)
DBLINKS     CAS: 126-14-7
            PubChem: 47207593
            ChEBI: 180783
            LigandBox: D05935
            NIKKAJI: J5.550F
ATOM        47
            1   C1z C    27.5096  -14.6890
            2   O2a O    25.5616  -16.5260
            3   O2x O    28.6758  -13.8492
            4   C1y C    27.9352  -15.9893
            5   C1b C    26.5300  -13.6918
            6   C1y C    23.0246  -16.7359
            7   C1y C    29.8013  -14.6656
            8   C1y C    29.3522  -15.9893
            9   O7a O    27.1131  -17.1264
            10  O7a O    25.2529  -14.2748
            11  O2x O    21.8001  -16.0360
            12  C1y C    23.0246  -18.1354
            13  C1b C    31.1366  -14.2457
            14  O7a O    30.1629  -17.9723
            15  C1y C    20.5988  -16.7418
            16  C1y C    21.8001  -18.8351
            17  O7a O    24.2257  -18.8351
            18  O7a O    31.9763  -15.3711
            19  C1y C    20.5988  -18.1354
            20  C1b C    17.9860  -15.4760
            21  O7a O    21.8001  -20.2346
            22  O7a O    19.3860  -18.8351
            23  C7a C    33.3765  -15.2058
            24  C1a C    34.2111  -16.3239
            25  O6a O    33.9371  -13.9013
            26  C7a C    31.5621  -17.9812
            27  C1a C    32.3789  -18.9927
            28  C7a C    27.7525  -18.3833
            29  C1a C    26.9675  -19.5905
            30  O6a O    29.1525  -18.3833
            31  O6a O    32.1678  -16.7240
            32  C7a C    18.1746  -18.1352
            33  C7a C    20.5674  -20.9467
            34  O6a O    19.3572  -20.2483
            35  C1a C    20.5678  -22.3299
            36  C1a C    16.9833  -18.8226
            37  C7a C    24.2257  -20.2351
            38  O6a O    23.0112  -20.9363
            39  C1a C    25.4317  -20.9313
            40  C7a C    24.1265  -13.4723
            41  C1a C    22.8845  -14.0387
            42  O6a O    24.1229  -12.0446
            43  O6a O    18.1749  -16.7302
            44  O7a O    16.8329  -16.2582
            45  C7a C    15.5392  -15.6314
            46  C1a C    14.3912  -16.4101
            47  O6a O    15.5063  -14.2138
BOND        48
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22    7   8 1
            23   16  19 1
            24   18  23 1
            25   23  24 1
            26   23  25 2
            27   14  26 1
            28   26  27 1
            29    9  28 1
            30   28  29 1
            31   28  30 2
            32   26  31 2
            33   22  32 1
            34   21  33 1
            35   33  34 2
            36   33  35 1
            37   32  36 1
            38   17  37 1
            39   37  38 2
            40   37  39 1
            41   10  40 1
            42   40  41 1
            43   40  42 2
            44   32  43 2
            45   20  44 1
            46   44  45 1
            47   45  46 1
            48   45  47 2
///
ENTRY       D05936                      Drug
NAME        Sucrosofate potassium (USAN);
            Sucrosofate potassium heptahydrate
FORMULA     C12H14O35S8. 8K. 7H2O
EXACT_MASS  1411.4917
MOL_WEIGHT  1413.6319
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 76578-81-9
            PubChem: 47207594
            LigandBox: D05936
ATOM        70
            1   C1z C    29.4696  -14.2690
            2   O2a O    27.5216  -16.1060
            3   O2x O    30.6358  -13.4292
            4   C1y C    29.8952  -15.5693
            5   C1b C    28.4900  -13.2718
            6   C1y C    24.9846  -16.3159
            7   C1y C    31.7613  -14.2456
            8   C1y C    31.3122  -15.5693
            9   O2a O    29.0731  -16.7064
            10  O2a O    27.2129  -13.8548
            11  O2x O    23.7601  -15.6160
            12  C1y C    24.9846  -17.7154
            13  C1b C    33.0966  -13.8257
            14  O2a O    32.1229  -17.5523
            15  C1y C    22.5588  -16.3218
            16  C1y C    23.7601  -18.4151
            17  O2a O    26.1857  -18.4151
            18  O2a O    33.9363  -14.9511
            19  C1y C    22.5588  -17.7154
            20  C1b C    19.9460  -15.0560
            21  O2a O    23.7601  -19.8146
            22  O2a O    21.3460  -18.4151
            23  S4a S    33.5221  -17.5612
            24  S4a S    29.7125  -17.9633
            25  S4a S    20.1346  -17.7152
            26  S4a S    22.5274  -20.5267
            27  S4a S    26.1857  -19.8151
            28  S4a S    26.0865  -13.0523
            29  O2a O    18.7929  -15.8382
            30  S4a S    17.4992  -15.2114
            31  O1d O    16.2868  -14.5114 #-
            32  O1d O    16.8525  -16.4313
            33  O1d O    18.1640  -13.9575
            34  O1d O    18.9222  -17.0152 #-
            35  O1d O    20.8431  -16.4880
            36  O1d O    19.4433  -18.9126
            37  S4a S    35.3365  -14.9957
            38  O1d O    21.3150  -21.2267 #-
            39  O1d O    23.2235  -21.7318
            40  O1d O    21.8231  -19.3075
            41  O1d O    26.1857  -21.2151 #-
            42  O1d O    27.5800  -19.8151
            43  O1d O    24.7800  -19.8151
            44  O1d O    30.4125  -19.1757 #-
            45  O1d O    28.4455  -18.6504
            46  O1d O    30.9068  -17.3156
            47  O1d O    34.9221  -17.5612 #-
            48  O1d O    33.5176  -18.9699
            49  O1d O    33.5266  -16.1700
            50  O1d O    36.7365  -14.9957 #-
            51  O1d O    35.3588  -13.5800
            52  O1d O    35.3365  -16.3957
            53  O1d O    25.0966  -12.0624 #-
            54  O1d O    25.2079  -14.0906
            55  O1d O    27.0166  -11.9532
            56  Z   K    30.3100  -21.6300 #+
            57  O0  O    36.0500  -21.5600
            58  Z   K    30.3100  -21.6300 #+
            59  Z   K    30.3100  -21.6300 #+
            60  Z   K    30.3100  -21.6300 #+
            61  Z   K    30.3100  -21.6300 #+
            62  Z   K    30.3100  -21.6300 #+
            63  Z   K    30.3100  -21.6300 #+
            64  Z   K    30.3100  -21.6300 #+
            65  O0  O    36.0500  -21.5600
            66  O0  O    36.0500  -21.5600
            67  O0  O    36.0500  -21.5600
            68  O0  O    36.0500  -21.5600
            69  O0  O    36.0500  -21.5600
            70  O0  O    36.0500  -21.5600
BOND        56
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22    7   8 1
            23   16  19 1
            24   14  23 1
            25    9  24 1
            26   22  25 1
            27   21  26 1
            28   17  27 1
            29   10  28 1
            30   20  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   30  33 2
            35   25  34 1
            36   25  35 2
            37   25  36 2
            38   18  37 1
            39   26  38 1
            40   26  39 2
            41   26  40 2
            42   27  41 1
            43   27  42 2
            44   27  43 2
            45   24  44 1
            46   24  45 2
            47   24  46 2
            48   23  47 1
            49   23  48 2
            50   23  49 2
            51   37  50 1
            52   37  51 2
            53   37  52 2
            54   28  53 1
            55   28  54 2
            56   28  55 2
BRACKET     1    29.3300  -22.4000   29.3300  -20.7900
            1    31.2900  -20.7900   31.2900  -22.4000
            1  8
  ORIGINAL  1   56
  REPEAT    1   58  59  60  61  62  63  64
            2    33.7400  -22.4700   33.7400  -20.6500
            2    36.8200  -20.6500   36.8200  -22.4700
            2  7
  ORIGINAL  2   57
  REPEAT    2   65  66  67  68  69  70
///
ENTRY       D05937                      Drug
NAME        Sudoxicam (USAN/INN)
FORMULA     C13H11N3O4S2
EXACT_MASS  337.0191
MOL_WEIGHT  337.3741
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
EFFICACY    Anti-inflammatory
COMMENT     Oxicams
INTERACTION  
DBLINKS     CAS: 34042-85-8
            PubChem: 47207595
            LigandBox: D05937
            NIKKAJI: J20.450A
ATOM        22
            1   C8x C    26.7712  -16.7634
            2   C8x C    26.7712  -18.1724
            3   C8x C    27.9913  -18.8769
            4   C8y C    29.2116  -18.1724
            5   C8y C    29.2116  -16.7634
            6   C8x C    27.9913  -16.0590
            7   S2x S    30.4318  -18.8769
            8   N4y N    31.6519  -18.1724
            9   C8y C    31.6519  -16.7634
            10  C8y C    30.4318  -16.0590
            11  O3c O    29.4355  -19.8731
            12  O3c O    31.4281  -19.8731
            13  C1a C    32.8572  -18.8683
            14  C5a C    32.8572  -16.0675
            15  O1a O    30.4318  -14.6500
            16  N1b N    34.0531  -16.7579
            17  O5a O    32.8573  -14.6503
            18  C8y C    35.2515  -16.0659
            19  S2x S    36.4012  -16.8377
            20  C8x C    37.4927  -15.9902
            21  C8x C    37.0242  -14.6902
            22  N5x N    35.6430  -14.7342
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 2
            13    7  12 2
            14    8  13 1
            15    9  14 1
            16   10  15 1
            17   14  16 1
            18   14  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
///
ENTRY       D05938                      Drug
NAME        Sufentanil (USAN/INN)
FORMULA     C22H30N2O2S
EXACT_MASS  386.2028
MOL_WEIGHT  386.5508
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C08022
            ATC code: N01AH03
            Chemical structure group: DG00793
            Product (DG00793): D00845<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 56030-54-7
            PubChem: 47207596
            ChEBI: 9316
            LigandBox: D05938
            NIKKAJI: J11.105H
ATOM        27
            1   C8x C    17.1577  -27.3913
            2   C8x C    17.1577  -28.7920
            3   C8x C    18.3707  -29.4924
            4   C8x C    19.5838  -28.7920
            5   C8y C    19.5838  -27.3913
            6   C8x C    18.3707  -26.6909
            7   N1c N    20.8155  -26.6799
            8   C1z C    22.0213  -27.3760
            9   C1x C    22.0217  -28.7916
            10  C1x C    23.2350  -29.4916
            11  N1y N    24.4479  -28.7909
            12  C1x C    24.4474  -27.3752
            13  C1x C    23.2342  -26.6752
            14  C1b C    25.6567  -29.4883
            15  C1b C    26.8492  -28.7993
            16  C8y C    28.0393  -29.4859
            17  C8x C    28.4502  -30.8231
            18  C8x C    29.8542  -30.8454
            19  C8x C    30.3092  -29.5171
            20  S2x S    29.1866  -28.6738
            21  C5a C    20.8152  -25.2903
            22  O5a O    19.5903  -24.5833
            23  C1b C    22.0163  -24.5965
            24  C1a C    23.2069  -25.2837
            25  C1b C    20.7784  -28.0939
            26  O2a O    20.7784  -29.4947
            27  C1a C    19.5823  -30.1854
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 1
            23    7  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D05939                      Drug
NAME        Sufotidine (USAN/INN)
FORMULA     C20H31N5O3S
EXACT_MASS  421.2148
MOL_WEIGHT  421.5568
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 80343-63-1
            PubChem: 47207597
            ChEBI: 177728
            LigandBox: D05939
ATOM        29
            1   C1x C    23.9903  -26.1180
            2   C1x C    23.9903  -27.5276
            3   C1x C    25.2109  -28.2324
            4   N1y N    26.4317  -27.5276
            5   C1x C    26.4317  -26.1180
            6   C1x C    25.2109  -25.4132
            7   C1b C    27.6712  -28.2434
            8   C8y C    28.8847  -27.5430
            9   C8x C    30.0751  -28.2305
            10  C8y C    31.2959  -27.5259
            11  C8x C    31.2961  -26.1163
            12  C8x C    30.1056  -25.4288
            13  C8x C    28.8848  -26.1334
            14  O2a O    32.5353  -28.2417
            15  C1b C    33.7472  -27.5423
            16  C1b C    34.9383  -28.2302
            17  C1b C    36.1402  -27.5363
            18  N1b N    37.3363  -28.2272
            19  C8y C    38.5356  -27.5348
            20  N5x N    39.7982  -28.0971
            21  C8y C    40.7232  -27.0701
            22  N5x N    40.0323  -25.8730
            23  N4y N    38.6802  -26.1603
            24  C1b C    42.1327  -27.0701
            25  S4a S    42.8452  -28.3032
            26  C1a C    43.5500  -29.5239
            27  O3c O    44.0907  -27.5835
            28  O3c O    41.6500  -28.9939
            29  C1a C    37.6662  -25.2470
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   25  28 2
            31   23  29 1
///
ENTRY       D05940                      Drug
NAME        Sugammadex sodium (JAN/USAN);
            Bridion (TN)
FORMULA     C72H104O48S8. 8Na
EXACT_MASS  2176.2644
MOL_WEIGHT  2178.0055
REMARK      Therapeutic category: 3929
            ATC code: V03AB35
            Product: D05940<JP/US>
EFFICACY    Antidote (muscle relaxants)
COMMENT     Reversal agent for neuromuscular blocking agents
INTERACTION  
DBLINKS     CAS: 343306-79-6
            PubChem: 47207598
            ChEBI: 90952
            LigandBox: D05940
ATOM        136
            1   Z   Na    5.1800  -17.9200 #+
            2   Z   Na    7.4200  -13.7200 #+
            3   Z   Na    7.9100  -27.0200 #+
            4   C1y C    26.8349  -13.2256
            5   C1y C    27.5304  -14.4305
            6   C1y C    28.9304  -14.4306
            7   C1y C    29.6305  -13.2182
            8   O2x O    28.9350  -12.0134
            9   C1y C    27.5350  -12.0132
            10  C1y C    26.7542  -23.0859
            11  O2x O    27.4567  -24.3026
            12  C1y C    28.8567  -24.3025
            13  C1y C    29.5567  -23.0901
            14  C1y C    28.8541  -21.8734
            15  C1y C    27.4541  -21.8734
            16  C1y C    20.8874  -24.2986
            17  O2x O    22.0756  -24.9845
            18  C1y C    23.2880  -24.2844
            19  C1y C    23.2878  -22.8844
            20  C1y C    22.0996  -22.1985
            21  C1y C    20.8872  -22.8986
            22  C1y C    20.8918  -12.4435
            23  C1y C    20.8923  -13.8596
            24  C1y C    22.1050  -14.5592
            25  C1y C    23.3172  -13.8588
            26  O2x O    23.3167  -12.4427
            27  C1y C    22.1040  -11.7431
            28  C1y C    14.9380  -13.8698
            29  C1y C    16.1252  -14.5552
            30  C1y C    17.3376  -13.8552
            31  C1y C    17.3377  -12.4552
            32  O2x O    16.1505  -11.7698
            33  C1y C    14.9380  -12.4698
            34  O1a O    18.5689  -14.5662
            35  O2a O    19.0546  -11.7466
            36  O1a O    16.1253  -15.9598
            37  C1b C    13.7004  -11.7551
            38  C1y C    14.9380  -22.8802
            39  O2x O    14.9382  -24.2897
            40  C1y C    16.1506  -24.9896
            41  C1y C    17.3630  -24.2895
            42  C1y C    17.3629  -22.8800
            43  C1y C    16.1504  -22.1801
            44  O2x O    12.5300  -17.7100
            45  C1y C    12.5300  -19.1100
            46  C1y C    13.7424  -19.8100
            47  C1y C    14.9549  -19.1100
            48  C1y C    14.9549  -17.7100
            49  C1y C    13.7424  -17.0100
            50  O1a O    16.1860  -16.9990
            51  O2a O    13.7424  -22.1898
            52  O1a O    16.1860  -19.8210
            53  C1b C    11.3176  -19.8100
            54  S2a S    10.1221  -19.1196
            55  C1b C     8.9347  -19.8051
            56  C1b C     7.7435  -19.1171
            57  C6a C     6.5540  -19.8038
            58  O6a O     5.3639  -19.1165 #-
            59  O6a O     6.5538  -21.2098
            60  O1a O    16.1505  -20.7901
            61  O2a O    19.0634  -24.9882
            62  O1a O    18.5688  -22.1837
            63  C1b C    16.1508  -26.3899
            64  O2a O    13.7424  -14.5602
            65  S2a S    12.5006  -12.4478
            66  C1b C    11.3155  -11.7635
            67  C1b C    10.1230  -12.4521
            68  C6a C     8.9343  -11.7657
            69  O6a O     7.7437  -12.4532 #-
            70  O6a O     8.9342  -10.3602
            71  S2a S    14.9528  -27.0817
            72  C1b C    13.7644  -26.3956
            73  C1b C    12.5737  -27.0832
            74  C6a C    11.3839  -26.3964
            75  O6a O    10.1939  -27.0836 #-
            76  O6a O    11.3837  -24.9902
            77  O2a O    25.0742  -22.1759
            78  O1a O    19.6506  -22.1847
            79  O2a O    25.0849  -14.4156
            80  O1a O    22.1054  -15.9599
            81  C1b C    22.1038  -10.3601
            82  O1a O    19.6560  -14.5743
            83  C1b C    24.5194  -24.9953
            84  O1a O    22.0993  -20.7902
            85  O2a O    32.0767  -22.1801
            86  C1y C    32.0805  -16.7882
            87  C1y C    30.8476  -17.5001
            88  C1y C    30.8476  -18.9001
            89  C1y C    32.0600  -19.6001
            90  O2x O    33.2929  -18.8882
            91  C1y C    33.2929  -17.4882
            92  O2a O    32.0805  -14.4082
            93  C1b C    26.8405  -10.8105
            94  O1a O    26.8298  -15.6436
            95  O1a O    29.6204  -15.6264
            96  C1b C    34.5202  -16.7793
            97  O1a O    29.6521  -16.8096
            98  O1a O    26.7360  -20.6299
            99  O1a O    29.5652  -20.6425
            100 C1b C    29.5471  -25.4983
            101 O1a O    29.6521  -19.5905
            102 S2a S    24.5194  -26.3899
            103 C1b C    25.7173  -27.0815
            104 S2a S    30.9399  -25.4982
            105 C1b C    25.7175  -28.4897
            106 C6a C    26.9093  -29.1779
            107 O6a O    28.0945  -28.4936
            108 O6a O    26.9096  -30.5897 #-
            109 S2a S    35.7339  -17.4797
            110 C1b C    36.9120  -16.7992
            111 C1b C    38.1083  -17.4898
            112 C1b C    31.6322  -26.6969
            113 C1b C    33.0397  -26.6969
            114 C6a C    33.7283  -27.8891
            115 O6a O    35.1397  -27.8891 #-
            116 O6a O    33.0439  -29.0747
            117 C6a C    39.2950  -16.8044
            118 O6a O    40.4868  -17.4924 #-
            119 O6a O    39.2949  -15.4002
            120 S2a S    20.9034   -9.6672
            121 S2a S    27.5457   -9.5889
            122 C1b C    28.9800   -9.5887
            123 C1b C    29.6793   -8.3772
            124 C1b C    20.9031   -8.2603
            125 C1b C    19.7107   -7.5719
            126 C6a C    31.0798   -8.3770
            127 O6a O    31.7901   -9.6066
            128 O6a O    31.7698   -7.1817 #-
            129 C6a C    19.7104   -6.1603
            130 O6a O    18.5200   -5.4732 #-
            131 O6a O    20.9448   -5.4470
            132 Z   Na   24.7100  -30.4500 #+
            133 Z   Na   34.9300  -26.0400 #+
            134 Z   Na   16.1000   -5.3900 #+
            135 Z   Na   33.8100   -7.2100 #+
            136 Z   Na   39.9700  -19.1800 #+
BOND        136
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     8   9 1
            6     4   9 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   10  15 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   16  21 1
            19   22  23 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   22  27 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   28  33 1
            31   30  34 1 #Down
            32   31  35 1 #Down
            33   29  36 1 #Up
            34   33  37 1 #Up
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   42  43 1
            40   38  43 1
            41   44  45 1
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   48  49 1
            46   44  49 1
            47   48  50 1 #Down
            48   46  51 1 #Down
            49   47  52 1 #Up
            50   45  53 1 #Up
            51   53  54 1
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   57  58 1
            56   57  59 2
            57   38  51 1 #Down
            58   43  60 1 #Down
            59   41  61 1 #Down
            60   42  62 1 #Up
            61   40  63 1 #Up
            62   49  64 1 #Down
            63   28  64 1 #Down
            64   37  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   68  70 2
            70   22  35 1 #Down
            71   63  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   74  76 2
            77   16  61 1 #Down
            78   19  77 1 #Down
            79   21  78 1 #Down
            80   25  79 1 #Down
            81   24  80 1 #Down
            82   27  81 1 #Up
            83   23  82 1 #Up
            84   18  83 1 #Up
            85   20  84 1 #Up
            86   86  87 1
            87   87  88 1
            88   88  89 1
            89   89  90 1
            90   90  91 1
            91   86  91 1
            92   89  85 1 #Down
            93   10  77 1 #Down
            94   13  85 1 #Down
            95    4  79 1 #Down
            96    7  92 1 #Down
            97   86  92 1 #Down
            98    9  93 1 #Up
            99    5  94 1 #Up
            100   6  95 1 #Down
            101  91  96 1 #Up
            102  87  97 1 #Up
            103  15  98 1 #Down
            104  14  99 1 #Up
            105  12 100 1 #Up
            106  88 101 1 #Down
            107  83 102 1
            108 102 103 1
            109 100 104 1
            110 103 105 1
            111 105 106 1
            112 106 107 2
            113 106 108 1
            114  96 109 1
            115 109 110 1
            116 110 111 1
            117 104 112 1
            118 112 113 1
            119 113 114 1
            120 114 115 1
            121 114 116 2
            122 111 117 1
            123 117 118 1
            124 117 119 2
            125  81 120 1
            126  93 121 1
            127 121 122 1
            128 122 123 1
            129 120 124 1
            130 124 125 1
            131 123 126 1
            132 126 127 2
            133 126 128 1
            134 125 129 1
            135 129 130 1
            136 129 131 2
///
ENTRY       D05941                      Drug
NAME        Sulamserod hydrochloride (USAN)
FORMULA     C19H28ClN3O5S. HCl
EXACT_MASS  481.1205
MOL_WEIGHT  482.4217
CLASS       Gastrointestinal agent
             DG01559  5-HT4-receptor antagonist
EFFICACY    Prokinetic, Serotonin receptor antagonist
COMMENT     Treatment of urge incontinence, Atrial fibrillations
TARGET      HTR4 [HSA:3360] [KO:K04160]
DBLINKS     CAS: 184159-40-8
            PubChem: 47207599
            LigandBox: D05941
ATOM        30
            1   C5a C    29.8771  -16.0393
            2   C1b C    28.6620  -15.3378
            3   C8y C    31.1098  -15.3274
            4   C8y C    32.3151  -16.0231
            5   C8y C    33.5281  -15.3227
            6   C8y C    33.5280  -13.9220
            7   C8y C    32.3228  -13.2262
            8   C8x C    31.1098  -13.9267
            9   O2x O    32.3152  -17.4238
            10  C1x C    33.5282  -18.1240
            11  C1x C    34.7411  -17.4236
            12  O2x O    34.7411  -16.0229
            13  N1a N    34.7384  -13.2230
            14  X   Cl   32.3227  -11.8301
            15  C1b C    27.4293  -16.0499
            16  O5a O    29.8773  -17.4299
            17  C1y C    26.2162  -15.3500
            18  C1x C    26.2154  -13.9304
            19  C1x C    25.0025  -13.2312
            20  N1y N    23.7905  -13.9319
            21  C1x C    23.7914  -15.3515
            22  C1x C    25.0042  -16.0507
            23  C1b C    22.5840  -13.2363
            24  C1b C    21.3943  -13.9242
            25  N1b N    20.2032  -13.2375
            26  S4a S    19.0146  -13.9249
            27  C1a C    17.8022  -14.6249
            28  O3c O    19.7233  -15.1519
            29  O3c O    18.3230  -12.7275
            30  X   Cl   37.5900  -16.6600
BOND        31
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    5  12 1
            14    6  13 1
            15    7  14 1
            16    2  15 1
            17    1  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   26  29 2
///
ENTRY       D05942                      Drug
NAME        Sulazepam (USAN/INN)
FORMULA     C16H13ClN2S
EXACT_MASS  300.0488
MOL_WEIGHT  300.8058
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
EFFICACY    Minor tranquilizer
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 2898-13-7
            PubChem: 47207600
            LigandBox: D05942
            NIKKAJI: J7.930H
ATOM        20
            1   C2y C    23.9334  -11.7694
            2   C8y C    23.0913  -10.6598
            3   C8y C    23.4265   -9.3030
            4   N1y N    24.6875   -8.7249
            5   N2x N    25.3392  -11.7946
            6   C2y C    25.9411   -9.3472
            7   C1x C    26.2276  -10.7159
            8   C8x C    22.4194   -8.3346
            9   C8x C    21.0774   -8.7227
            10  C8y C    20.7422  -10.0795
            11  C8x C    21.7493  -11.0476
            12  S0  S    26.9852   -8.4128
            13  X   Cl   19.3774  -10.4739
            14  C8y C    23.2989  -13.0191
            15  C8x C    21.8973  -13.0191
            16  C8x C    21.1973  -14.2316
            17  C8x C    21.8973  -15.4440
            18  C8x C    23.2989  -15.4440
            19  C8x C    23.9989  -14.2316
            20  C1a C    24.7092   -7.3500
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22    4  20 1
///
ENTRY       D05943                      Drug
NAME        Sulbenox (USAN/INN)
FORMULA     C9H10N2O2S
EXACT_MASS  210.0463
MOL_WEIGHT  210.2529
EFFICACY    Growth stimulant (veterinary)
DBLINKS     CAS: 58095-31-1
            PubChem: 47207601
            LigandBox: D05943
            NIKKAJI: J14.632C
ATOM        14
            1   C1x C    12.9500  -16.3800
            2   C1x C    12.9500  -17.7800
            3   C5x C    14.1624  -18.4800
            4   C8y C    15.3749  -17.7800
            5   C8y C    15.3749  -16.3800
            6   C1y C    14.1624  -15.6800
            7   S2x S    16.7064  -18.2126
            8   C8x C    17.5293  -17.0800
            9   C8x C    16.7064  -15.9474
            10  O5x O    14.1624  -19.8798
            11  N1b N    14.1624  -14.2802
            12  C5a C    12.9332  -13.5703
            13  N1a N    11.7292  -14.2654
            14  O5a O    12.9334  -12.1801
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    3  10 2
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
///
ENTRY       D05944                      Drug
NAME        Sulesomab (USAN/INN);
            LeukoScan (TN)
EFFICACY    Diagnostic
COMMENT     Monoclonal antibody
            Diagnostic for detection of infectious lesions
DBLINKS     CAS: 167747-19-5
            PubChem: 47207602
///
ENTRY       D05945                      Drug
NAME        Sulfabenz (USAN/INN)
FORMULA     C12H12N2O2S
EXACT_MASS  248.0619
MOL_WEIGHT  248.3009
EFFICACY    Antibacterial, Coccidiostat (for poultry)
DBLINKS     CAS: 127-77-5
            PubChem: 47207603
            PDB-CCD: VVM
            LigandBox: D05945
            NIKKAJI: J5.401A
ATOM        17
            1   C8y C    22.9547  -16.7476
            2   S4a S    24.1560  -16.0479
            3   C8x C    22.9547  -18.1529
            4   C8x C    21.7477  -16.0479
            5   N1b N    25.3688  -16.7476
            6   O3c O    25.1472  -15.0509
            7   O3c O    23.1705  -15.0566
            8   C8x C    21.7477  -18.8468
            9   C8x C    20.5290  -16.7476
            10  C8y C    26.5817  -16.0479
            11  C8y C    20.5290  -18.1529
            12  N1a N    19.3102  -18.8409
            13  C8x C    27.7996  -16.7518
            14  C8x C    29.0124  -16.0523
            15  C8x C    29.0130  -14.6523
            16  C8x C    27.7951  -13.9484
            17  C8x C    26.5823  -14.6479
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
///
ENTRY       D05946                      Drug
NAME        Sulfabenzamide (USP/INN)
FORMULA     C13H12N2O3S
EXACT_MASS  276.0569
MOL_WEIGHT  276.311
EFFICACY    Antibacterial
COMMENT     Component of Trysul (TN)
DBLINKS     CAS: 127-71-9
            PubChem: 47207604
            PDB-CCD: BS4
            LigandBox: D05946
            NIKKAJI: J5.400C
ATOM        19
            1   C8y C    25.0428  -17.0889
            2   S4a S    26.2435  -16.3896
            3   C8x C    25.0428  -18.4935
            4   C8x C    23.8364  -16.3896
            5   N1b N    27.4557  -17.0889
            6   O3c O    27.2342  -15.3931
            7   O3c O    25.2585  -15.3988
            8   C8x C    23.8364  -19.1870
            9   C8x C    22.6184  -17.0889
            10  C5a C    28.6679  -16.3896
            11  C8y C    22.6184  -18.4935
            12  N1a N    21.4002  -19.1811
            13  C8y C    29.8996  -17.1017
            14  O5a O    28.6684  -14.9804
            15  C8x C    29.8986  -18.4800
            16  C8x C    31.1105  -19.1809
            17  C8x C    32.3235  -18.4818
            18  C8x C    32.3245  -17.1035
            19  C8x C    31.1126  -16.4026
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   10  14 2
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   13  19 1
///
ENTRY       D05947                      Drug
NAME        Sulfacetamide (USP/INN)
FORMULA     C8H10N2O3S
EXACT_MASS  214.0412
MOL_WEIGHT  214.2416
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: D10AF06 S01AB04
            Chemical structure group: DG01124
            Product (DG01124): D00871<US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
            Component of Trysul (TN)
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 144-80-9
            PubChem: 47207605
            ChEBI: 63845
            LigandBox: D05947
            NIKKAJI: J8.635E
ATOM        14
            1   C8y C    22.9547  -16.7476
            2   S4a S    24.1560  -16.0479
            3   C8x C    22.9547  -18.1529
            4   C8x C    21.7477  -16.0479
            5   N1b N    25.3688  -16.7476
            6   O3c O    25.1472  -15.0509
            7   O3c O    23.1705  -15.0566
            8   C8x C    21.7477  -18.8468
            9   C8x C    20.5290  -16.7476
            10  C5a C    26.5817  -16.0479
            11  C8y C    20.5290  -18.1529
            12  C1a C    27.7886  -16.7476
            13  O5a O    26.5701  -14.6427
            14  N1a N    19.3102  -18.8409
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14    9  11 2
///
ENTRY       D05948                      Drug
NAME        Sulfachlorpyridazine (USP/INN);
            Nefrosul (TN)
FORMULA     C10H9ClN4O2S
EXACT_MASS  284.0135
MOL_WEIGHT  284.7221
EFFICACY    Antibacterial (veterinary)
TARGET      dihydropteroate synthase [KO:K00796]
DBLINKS     CAS: 80-32-0
            PubChem: 47207606
            ChEBI: 59057
            LigandBox: D05948
            NIKKAJI: J5.242F
ATOM        18
            1   C8y C    25.6848  -16.7477
            2   S4a S    26.8862  -16.0480
            3   C8x C    25.6848  -18.1530
            4   C8x C    24.4778  -16.0480
            5   N1b N    28.0990  -16.7477
            6   O3c O    27.8774  -15.0510
            7   O3c O    25.9006  -15.0567
            8   C8x C    24.4778  -18.8469
            9   C8x C    23.2591  -16.7477
            10  C8y C    29.3119  -16.0480
            11  C8y C    23.2591  -18.1530
            12  N1a N    22.0403  -18.8410
            13  N5x N    30.5296  -16.7518
            14  N5x N    31.7423  -16.0523
            15  C8y C    31.7430  -14.6523
            16  C8x C    30.5252  -13.9485
            17  C8x C    29.3125  -14.6480
            18  X   Cl   32.9400  -13.9613
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
///
ENTRY       D05949                      Drug
NAME        Sulfadiazine sodium (USP);
            Sulfadiazine sodium (TN)
FORMULA     C10H9N4O2S. Na
EXACT_MASS  272.0344
MOL_WEIGHT  272.2588
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01785  Intermediate-acting sulfonamide
REMARK      ATC code: J01EC02
            Chemical structure group: DG00599
            Product (DG00599): D00587<US> D00433<JP/US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 547-32-0
            PubChem: 47207607
            LigandBox: D05949
            NIKKAJI: J188.396H
ATOM        18
            1   C8y C    25.0918  -17.0682
            2   S4a S    26.3049  -16.3649
            3   C8x C    25.0277  -18.4691
            4   C8x C    23.8845  -16.3649
            5   N1b N    27.5181  -17.0682 #-
            6   O3c O    27.2895  -15.3746
            7   O3c O    25.3029  -15.3746
            8   C8x C    23.8845  -19.1724
            9   C8x C    22.6712  -17.0565
            10  C8y C    28.7373  -16.3649
            11  C8y C    22.6653  -18.4691
            12  N5x N    28.8015  -14.9585
            13  N5x N    29.9446  -17.0682
            14  N1a N    21.4521  -19.1664
            15  C8x C    29.9446  -14.2552
            16  C8x C    31.1577  -16.3709
            17  C8x C    31.1635  -14.9585
            18  Z   Na   27.3000  -18.6200 #+
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
///
ENTRY       D05950                      Drug
NAME        Sulfanilate zinc (USAN);
            Sulfanilate zinc tetrahydrate;
            Zizin (TN)
FORMULA     (C6H6NO3S)2. 4H2O. Zn
EXACT_MASS  479.9851
MOL_WEIGHT  481.8336
EFFICACY    Antibacterial
COMMENT     Sulfonamide
DBLINKS     CAS: 31884-76-1
            PubChem: 47207608
            LigandBox: D05950
ATOM        27
            1   C8y C    24.4470  -17.4200
            2   S4a S    25.6616  -16.7077
            3   C8x C    24.4527  -18.8216
            4   C8x C    23.2322  -16.7192
            5   O1d O    26.8704  -17.4084 #-
            6   O1d O    24.6572  -15.7149
            7   O1d O    26.6485  -15.7149
            8   C8x C    23.2381  -19.5224
            9   C8x C    22.0178  -17.4259
            10  C8y C    22.0234  -18.8275
            11  N1a N    20.7971  -19.5165
            12  Z   Zn   31.1500  -16.0300 #2+
            13  O0  O    32.1300  -18.4800
            14  C8y C    24.4470  -17.4200
            15  S4a S    25.6616  -16.7077
            16  O1d O    26.8704  -17.4084 #-
            17  O1d O    24.6572  -15.7149
            18  O1d O    26.6485  -15.7149
            19  C8x C    24.4527  -18.8216
            20  C8x C    23.2381  -19.5224
            21  C8y C    22.0234  -18.8275
            22  N1a N    20.7971  -19.5165
            23  C8x C    22.0178  -17.4259
            24  C8x C    23.2322  -16.7192
            25  O0  O    32.1300  -18.4800
            26  O0  O    32.1300  -18.4800
            27  O0  O    32.1300  -18.4800
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2
            12   14  15 1
            13   14  19 1
            14   14  24 2
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18   19  20 2
            19   24  23 1
            20   20  21 1
            21   21  22 1
            22   23  21 2
BRACKET     1    18.3400  -20.3700   18.3400  -14.2800
            1    28.2100  -14.2800   28.2100  -20.3700
            1  2
  ORIGINAL  1    1   2   5   6   7   3   8  10  11   9   4
  REPEAT    1   14  15  16  17  18  19  20  21  22  23  24
            2    30.1700  -19.4600   30.1700  -17.3600
            2    32.8300  -17.3600   32.8300  -19.4600
            2  4
  ORIGINAL  2   13
  REPEAT    2   25  26  27
///
ENTRY       D05951                      Drug
NAME        Sulfanitran (USAN/INN)
FORMULA     C14H13N3O5S
EXACT_MASS  335.0576
MOL_WEIGHT  335.3351
EFFICACY    Antibacterial, Coccidiostat (for poultry)
DBLINKS     CAS: 122-16-7
            PubChem: 47207609
            LigandBox: D05951
            NIKKAJI: J5.351A
ATOM        23
            1   C8x C    28.3615  -18.2053
            2   C8y C    28.3615  -19.6091
            3   C8x C    29.5547  -20.3109
            4   C8x C    30.8181  -19.6091
            5   C8y C    30.8181  -18.2053
            6   C8x C    29.5547  -17.5034
            7   N1b N    27.1683  -20.3109
            8   S4a S    32.0113  -17.5034
            9   N1b N    33.2045  -18.2053
            10  C8y C    34.4678  -17.5034
            11  C8x C    35.6610  -18.2053
            12  C8x C    36.8542  -17.5736
            13  C8y C    36.8542  -16.1699
            14  C8x C    35.6610  -15.3978
            15  C8x C    34.4678  -16.0997
            16  O3c O    32.9939  -16.5208
            17  O3c O    31.0286  -16.5208
            18  C5a C    25.9049  -19.6091
            19  C1a C    24.7819  -20.3109
            20  O5a O    25.9049  -18.2053
            21  N2b N    38.0474  -15.4680 #+
            22  O3a O    39.3108  -16.1699 #-
            23  O3a O    38.0476  -14.0642
BOND        24
            1     3   4 2
            2     9  10 1
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     2   7 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13    1   2 2
            14    5   8 1
            15    8  16 2
            16    2   3 1
            17    8  17 2
            18    8   9 1
            19    7  18 1
            20   18  19 1
            21   18  20 2
            22   13  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D05952                      Drug
NAME        Sulfaquinoxaline (USP/INN)
FORMULA     C14H12N4O2S
EXACT_MASS  300.0681
MOL_WEIGHT  300.3357
EFFICACY    Coccidiostat (veterinary), Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
DBLINKS     CAS: 59-40-5
            PubChem: 47207610
            LigandBox: D05952
            NIKKAJI: J4.601I
ATOM        21
            1   C8x C    24.2098  -17.0518
            2   C8y C    24.2098  -18.4512
            3   C8x C    25.4226  -19.1509
            4   C8x C    26.6355  -18.4512
            5   C8y C    26.6355  -17.0518
            6   C8x C    25.4226  -16.3521
            7   S4a S    27.8483  -16.3521
            8   N1b N    29.0611  -17.0518
            9   O3c O    29.0611  -15.6524
            10  O3c O    26.6355  -15.6524
            11  C8y C    30.2739  -16.3521
            12  N5x N    31.4867  -17.0518
            13  C8y C    32.6995  -16.3521
            14  C8y C    32.6995  -14.9527
            15  N5x N    31.4867  -14.2530
            16  C8x C    30.2739  -14.9527
            17  N1a N    22.9970  -19.1509
            18  C8x C    33.9119  -17.0521
            19  C8x C    35.1244  -16.3521
            20  C8x C    35.1244  -14.9527
            21  C8x C    33.9119  -14.2527
BOND        23
            1     3   4 2
            2     7  10 2
            3     4   5 1
            4     8  11 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8     1   2 2
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   16  11 1
            15    7   8 1
            16    2   3 1
            17    7   9 2
            18    2  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   14  21 1
///
ENTRY       D05953                      Drug
NAME        Sulfasomizole (USAN/INN)
FORMULA     C10H11N3O2S2
EXACT_MASS  269.0293
MOL_WEIGHT  269.3432
EFFICACY    Antibacterial
DBLINKS     CAS: 632-00-8
            PubChem: 47207611
            LigandBox: D05953
            NIKKAJI: J6.896I
ATOM        17
            1   C8y C    30.9110  -17.8711
            2   S4a S    32.1267  -17.1580
            3   C8x C    30.9167  -19.2739
            4   C8x C    29.6951  -17.1696
            5   N1b N    33.3365  -17.8594
            6   O3c O    31.1213  -16.1643
            7   O3c O    33.1145  -16.1643
            8   C8x C    29.7010  -19.9754
            9   C8x C    28.4795  -17.8769
            10  C8y C    28.4851  -19.2798
            11  N1a N    27.2576  -19.9694
            12  C8y C    34.5417  -17.1662
            13  S2x S    35.6858  -17.9707
            14  N5x N    36.8091  -17.1350
            15  C8y C    36.3613  -15.8085
            16  C8x C    34.9614  -15.8244
            17  C1a C    37.0475  -14.5882
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
            18   15  17 1
///
ENTRY       D05954                      Drug
NAME        Sulfazamet (USAN/INN)
FORMULA     C16H16N4O2S
EXACT_MASS  328.0994
MOL_WEIGHT  328.3888
EFFICACY    Antibacterial
DBLINKS     CAS: 852-19-7
            PubChem: 47207612
            LigandBox: D05954
            NIKKAJI: J7.143I
ATOM        23
            1   C8y C    18.3250   -9.5787
            2   S4a S    19.5385   -8.8669
            3   C8x C    18.3307  -10.9790
            4   C8x C    17.1113   -8.8785
            5   N1b N    20.7461   -9.5670
            6   O3c O    18.5349   -7.8750
            7   O3c O    20.5245   -7.8750
            8   C8x C    17.1172  -11.6792
            9   C8x C    15.8979   -9.5845
            10  C8y C    15.9035  -10.9849
            11  N1a N    14.6782  -11.6732
            12  C8y C    21.9491   -8.8751
            13  N4y N    23.0911   -9.6781
            14  N5x N    24.2124   -8.8439
            15  C8y C    23.7654   -7.5898
            16  C8x C    22.3680   -7.5357
            17  C1a C    24.4503   -6.3718
            18  C8y C    23.1097  -11.0600
            19  C8x C    21.8997  -11.7805
            20  C8x C    21.9186  -13.1804
            21  C8x C    23.1403  -13.8640
            22  C8x C    24.3504  -13.1434
            23  C8x C    24.3315  -11.7435
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D05955                      Drug
NAME        Sulfinalol hydrochloride (USAN)
FORMULA     C20H27NO4S. HCl
EXACT_MASS  413.1428
MOL_WEIGHT  413.9586
EFFICACY    Antihypertensive
DBLINKS     CAS: 63251-39-8
            PubChem: 47207613
            LigandBox: D05955
            NIKKAJI: J245.025I
ATOM        27
            1   C8y C    19.5672  -16.3516
            2   C8y C    19.5672  -14.9484
            3   C8x C    20.7600  -14.2468
            4   C8x C    22.0228  -14.9484
            5   C8y C    22.0228  -16.3516
            6   C8x C    20.7600  -17.0532
            7   S4a S    18.3745  -17.0532
            8   C1a C    17.1818  -16.3516
            9   O3c O    18.3745  -18.4564
            10  O1a O    18.3492  -14.2517
            11  C1c C    23.2322  -17.0632
            12  C1b C    24.4447  -16.3763
            13  O1a O    23.2207  -18.4564
            14  N1b N    25.6677  -17.0963
            15  C1c C    26.8797  -16.4104
            16  C1b C    28.0818  -17.1184
            17  C1a C    26.8916  -15.0188
            18  C1b C    29.2818  -16.4394
            19  C8y C    30.4591  -17.1326
            20  C8x C    30.4469  -18.5265
            21  C8x C    31.6560  -19.2386
            22  C8y C    32.8773  -18.5477
            23  C8x C    32.8894  -17.1538
            24  C8x C    31.6803  -16.4416
            25  O2a O    34.0919  -19.2632
            26  C1a C    35.3270  -18.5649
            27  X   Cl   33.5992  -14.5976
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11    5  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   25  26 1
///
ENTRY       D05956                      Drug
NAME        Sulfisoxazole acetyl (USP);
            Acetylsulfisoxazole (JAN);
            Gantrisin (TN);
            Lipo gantrisin (TN)
FORMULA     C13H15N3O4S
EXACT_MASS  309.0783
MOL_WEIGHT  309.3409
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: J01EB05 S01AB02
            Chemical structure group: DG00598
EFFICACY    Antibacterial
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 80-74-0
            PubChem: 47207614
            LigandBox: D05956
            NIKKAJI: J4.254D
ATOM        21
            1   C8y C     7.6300  -25.2000
            2   S4a S     8.8200  -24.5000
            3   C8x C     7.6300  -26.6700
            4   C8x C     6.3700  -24.5000
            5   N1c N    10.0800  -25.2000
            6   O3c O     7.8400  -23.5200
            7   O3c O     9.8000  -23.5200
            8   C8x C     6.4400  -27.3700
            9   C8x C     5.1800  -25.2700
            10  C8y C    11.2700  -24.5000
            11  C8y C     5.1800  -26.6700
            12  N1a N     3.9900  -27.3000
            13  O2x O    12.4131  -25.3082
            14  N5x N    13.5351  -24.4708
            15  C8y C    13.0853  -23.1450
            16  C8y C    11.6854  -23.1630
            17  C1a C    13.8834  -22.0165
            18  C1a C    10.8530  -22.0478
            19  C5a C    10.0972  -26.5999
            20  C1a C    11.3051  -27.2776
            21  O5a O     8.8808  -27.3224
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   15  17 1
            19   16  18 1
            20    5  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       D05957                      Drug
NAME        Sulfisoxazole diolamine (USAN);
            Sulfafurazole diolamine;
            Gantrisin (TN)
FORMULA     C11H13N3O3S. C4H11NO2
EXACT_MASS  372.1467
MOL_WEIGHT  372.4399
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: J01EB05 S01AB02
            Chemical structure group: DG00598
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 4299-60-9
            PubChem: 47207615
            ChEBI: 88263
            LigandBox: D05957
            NIKKAJI: J220.231J
ATOM        25
            1   C8y C    10.0627  -16.2687
            2   S4a S    11.2506  -15.5698
            3   C8x C    10.0627  -17.7361
            4   C8x C     8.8048  -15.5698
            5   N1b N    12.5084  -16.2687
            6   O3c O    10.2722  -14.5915
            7   O3c O    12.2289  -14.5915
            8   C8x C     8.8747  -18.4349
            9   C8x C     7.6169  -16.3385
            10  C8y C    13.6964  -15.5698
            11  C8y C     7.6169  -17.7361
            12  N1a N     6.4289  -18.3650
            13  O2x O    14.8375  -16.3766
            14  N5x N    15.9576  -15.5406
            15  C8y C    15.5085  -14.2172
            16  C8y C    14.1111  -14.2352
            17  C1a C    16.3052  -13.0906
            18  C1a C    13.2801  -13.1218
            19  N1b N    21.8860  -16.9385
            20  C1b C    20.6703  -17.6343
            21  C1b C    23.1018  -17.6343
            22  C1b C    19.4543  -16.9385
            23  C1b C    24.3177  -16.9385
            24  O1a O    18.2385  -17.6343
            25  O1a O    25.5276  -17.6343
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   15  17 1
            19   16  18 1
            20   19  20 1
            21   19  21 1
            22   20  22 1
            23   21  23 1
            24   22  24 1
            25   23  25 1
///
ENTRY       D05959                      Drug
NAME        Sulfomyxin (USAN/INN);
            Dynamyxin (TN)
EFFICACY    Antibacterial
DBLINKS     CAS: 1405-52-3
            PubChem: 47207617
///
ENTRY       D05960                      Drug
NAME        Sulfonterol hydrochloride (USAN)
FORMULA     C14H23NO4S. HCl
EXACT_MASS  337.1115
MOL_WEIGHT  337.8627
EFFICACY    Bronchodilator
COMMENT     Phenethylamine derivative
DBLINKS     CAS: 42461-78-9
            PubChem: 47207618
            LigandBox: D05960
            NIKKAJI: J244.478J
ATOM        21
            1   C8y C    16.0300  -16.7300
            2   C8x C    16.0300  -15.3300
            3   C8x C    14.7700  -14.6300
            4   C8y C    13.5800  -15.3300
            5   C8y C    13.5800  -16.7300
            6   C8x C    14.7700  -17.4300
            7   C1b C    12.3200  -17.4300
            8   S4a S    12.3200  -18.8300
            9   C1a C    12.3200  -20.2300
            10  O3c O    13.7900  -18.8300
            11  O3c O    10.9900  -18.8300
            12  O1a O    12.3200  -14.5600
            13  C1c C    17.2200  -17.4300
            14  C1b C    18.4100  -16.7300
            15  O1a O    17.2200  -18.8300
            16  N1b N    19.6000  -17.4300
            17  C1d C    20.7900  -16.7300
            18  C1a C    21.9800  -16.0300
            19  C1a C    20.0900  -15.4700
            20  C1a C    21.4900  -17.9200
            21  X   Cl   24.8500  -17.2900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    4  12 1
            13    1  13 1
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   17  20 1
///
ENTRY       D05961                      Drug
NAME        Sulfur dioxide (NF)
FORMULA     SO2
EXACT_MASS  63.9619
MOL_WEIGHT  64.0638
REMARK      Same as: C09306
EFFICACY    Pharmaceutic aid (antioxidant)
DBLINKS     CAS: 7446-09-5
            PubChem: 47207619
            ChEBI: 18422
            PDB-CCD: SO2
            LigandBox: D05961
            NIKKAJI: J3.737K
ATOM        3
            1   S4a S    17.9200  -10.9200
            2   O3c O    19.3200  -10.9200
            3   O3c O    16.5200  -10.9200
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D05962                      Drug
NAME        Sulfur hexafluoride (USAN);
            Lumason (TN);
            Sonovue (TN)
FORMULA     SF6
EXACT_MASS  145.9625
MOL_WEIGHT  146.0554
REMARK      ATC code: V08DA05
            Product: D05962<US>
EFFICACY    Diagnostic aid (ultrasound contrast medium)
DBLINKS     CAS: 2551-62-4
            PubChem: 47207620
            ChEBI: 30496
            NIKKAJI: J95.218D
ATOM        7
            1   S0  S    17.5000  -15.6100
            2   X   F    18.7124  -16.3100
            3   X   F    16.2876  -16.3100
            4   X   F    17.5000  -14.2100
            5   X   F    17.5000  -17.0100
            6   X   F    18.7124  -14.9100
            7   X   F    16.2876  -14.9100
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
///
ENTRY       D05963                      Drug
NAME        Sulfuric acid (NF);
            Sulfate
FORMULA     H2SO4
EXACT_MASS  97.9674
MOL_WEIGHT  98.0785
REMARK      Same as: C00059
EFFICACY    Pharmaceutic aid (acidifying agent)
DBLINKS     CAS: 7664-93-9
            PubChem: 47207621
            ChEBI: 16189 26836
            LigandBox: D05963
            NIKKAJI: J3.749D
ATOM        5
            1   S4a S    34.1831  -16.9706
            2   O1d O    34.1831  -15.5714
            3   O1d O    34.1831  -18.3698
            4   O1d O    32.7837  -16.9706
            5   O1d O    35.5822  -16.9706
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       D05964                      Drug
NAME        Sulisobenzone (USP/INN);
            Sungard (TN)
FORMULA     C14H12O6S
EXACT_MASS  308.0355
MOL_WEIGHT  308.3065
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 4065-45-6
            PubChem: 47207622
            LigandBox: D05964
            NIKKAJI: J8.677K
ATOM        21
            1   C8x C    10.0800  -18.2700
            2   C8x C    10.0800  -16.8700
            3   C8x C    11.2700  -16.1700
            4   C8y C    12.5300  -16.8700
            5   C8x C    12.5300  -18.2700
            6   C8x C    11.2700  -18.9700
            7   C5a C    13.7200  -16.1700
            8   C8y C    14.9100  -16.8700
            9   C8x C    14.9100  -18.2700
            10  C8y C    16.1700  -16.1700
            11  C8x C    17.3600  -16.8700
            12  C8y C    17.3600  -18.2700
            13  C8y C    16.1700  -18.9700
            14  O5a O    13.7200  -14.7700
            15  O1a O    16.1872  -14.7701
            16  S4a S    16.1872  -20.3699
            17  O2a O    18.5753  -18.9651
            18  C1a C    19.7637  -18.2723
            19  O1d O    16.1872  -21.7699
            20  O1d O    17.5700  -20.3614
            21  O1d O    14.7700  -20.3786
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    7  14 2
            16   10  15 1
            17   13  16 1
            18   12  17 1
            19   17  18 1
            20   16  19 1
            21   16  20 2
            22   16  21 2
///
ENTRY       D05965                      Drug
NAME        Sulmarin (USAN/INN);
            Idro P2 (TN)
FORMULA     C10H8O10S2
EXACT_MASS  351.9559
MOL_WEIGHT  352.2945
EFFICACY    Hemostatic
DBLINKS     CAS: 29334-07-4
            PubChem: 47207623
            LigandBox: D05965
            NIKKAJI: J20.365C
ATOM        22
            1   C8y C    24.5090  -16.0397
            2   C8y C    24.5090  -17.4404
            3   C8x C    25.7220  -18.1408
            4   C8y C    26.9352  -17.4404
            5   C8y C    26.9352  -16.0397
            6   C8x C    25.7220  -15.3393
            7   C8y C    28.1483  -18.1408
            8   C8x C    29.3613  -17.4404
            9   C8y C    29.3613  -16.0397
            10  O7x O    28.1483  -15.3393
            11  O6a O    30.5596  -15.3478
            12  C1a C    28.1483  -19.5416
            13  O2a O    23.2959  -15.3393
            14  O2a O    23.2959  -18.1408
            15  S4a S    23.2958  -19.5414
            16  S4a S    23.2958  -13.9387
            17  O1d O    23.2958  -12.5379
            18  O1d O    23.2958  -20.9421
            19  O1d O    21.9176  -13.9387
            20  O1d O    24.7191  -13.9386
            21  O1d O    21.9176  -19.5414
            22  O1d O    24.7191  -19.5415
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    1  13 1
            15    2  14 1
            16   14  15 1
            17   13  16 1
            18   16  17 1
            19   15  18 1
            20   16  19 2
            21   16  20 2
            22   15  21 2
            23   15  22 2
///
ENTRY       D05966                      Drug
NAME        Sulnidazole (USAN/INN)
FORMULA     C9H14N4O3S
EXACT_MASS  258.0787
MOL_WEIGHT  258.2975
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal (trichomonas)
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 51022-76-5
            PubChem: 47207624
            ChEBI: 177595
            LigandBox: D05966
            NIKKAJI: J10.284I
ATOM        17
            1   N4y N    25.6083  -16.0828
            2   C8y C    25.1945  -17.3479
            3   C8y C    24.5240  -15.2901
            4   C1b C    26.6753  -15.4592
            5   C8x C    23.8653  -17.3479
            6   N2b N    25.9757  -18.4265 #+
            7   N5x N    23.4455  -16.0828
            8   C1b C    24.5240  -13.9609
            9   C1b C    27.7595  -16.1412
            10  O3a O    27.1475  -19.5750
            11  O3a O    24.5182  -19.5807 #-
            12  N1b N    29.0363  -15.4592
            13  C1a C    25.7313  -13.2637
            14  C2c C    30.2397  -16.2080
            15  O2a O    31.4614  -15.5557
            16  C1a C    32.6202  -16.2772
            17  S0  S    30.2623  -17.6392
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
            13    8  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   14  17 2
///
ENTRY       D05967                      Drug
NAME        Suloctidil (USAN/INN)
FORMULA     C20H35NOS
EXACT_MASS  337.2439
MOL_WEIGHT  337.563
REMARK      ATC code: C04AX19
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 54767-75-8
            PubChem: 47207625
            LigandBox: D05967
            NIKKAJI: J279.571J
ATOM        23
            1   C8x C    15.1120  -17.5807
            2   C8y C    15.1120  -16.1708
            3   C8x C    13.9136  -15.4658
            4   C8x C    12.6446  -16.1708
            5   C8y C    12.6446  -17.5807
            6   C8x C    13.9136  -18.2857
            7   S2a S    11.4461  -18.2857
            8   C1c C    10.2477  -17.5807
            9   C1a C     9.0492  -18.2857
            10  C1a C    10.2477  -16.1708
            11  C1c C    16.3105  -15.4658
            12  C1c C    17.5089  -16.1708
            13  N1b N    18.7074  -15.4658
            14  O1a O    16.3105  -14.0558
            15  C1a C    17.5089  -17.5807
            16  C1b C    19.9059  -16.1708
            17  C1b C    21.1043  -15.4658
            18  C1b C    22.3028  -16.1708
            19  C1b C    23.5013  -15.4658
            20  C1b C    24.6997  -16.1708
            21  C1b C    25.8982  -15.4658
            22  C1b C    27.0966  -16.1708
            23  C1a C    28.2951  -15.4658
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1 #Down
            14   11  14 1 #Down
            15   12  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
///
ENTRY       D05968                      Drug
NAME        Sulofenur (USAN/INN)
FORMULA     C16H15ClN2O3S
EXACT_MASS  350.0492
MOL_WEIGHT  350.8199
EFFICACY    Antineoplastic
DBLINKS     CAS: 110311-27-8
            PubChem: 47207626
            LigandBox: D05968
            NIKKAJI: J345.437A
ATOM        23
            1   C8y C    25.1632  -16.7553
            2   S4a S    26.3503  -16.0571
            3   C8x C    25.1632  -18.1518
            4   C8x C    23.9064  -16.0571
            5   N1b N    27.5373  -16.7553
            6   O3c O    25.3727  -15.0796
            7   O3c O    27.3278  -15.0796
            8   C8x C    23.9064  -18.8501
            9   C8y C    22.7194  -16.7553
            10  C8y C    22.7194  -18.1518
            11  C1x C    21.3913  -16.3238
            12  C1x C    20.5704  -17.4536
            13  C1x C    21.3913  -18.5834
            14  C5a C    28.7450  -16.0707
            15  N1b N    29.9834  -16.7984
            16  O5a O    28.7563  -14.7001
            17  C8y C    31.1827  -16.1180
            18  C8x C    32.3576  -16.8083
            19  C8x C    33.5753  -16.1175
            20  C8y C    33.5859  -14.7176
            21  C8x C    32.4110  -14.0273
            22  C8x C    31.1233  -14.7181
            23  X   Cl   34.8219  -14.0166
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     8  10 1
            10    9  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   10  13 1
            15    5  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
///
ENTRY       D05969                      Drug
NAME        Sulopenem (USAN/INN)
FORMULA     C12H15NO5S3
EXACT_MASS  349.0112
MOL_WEIGHT  349.4462
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01486  Penem
REMARK      Chemical structure group: DG01213
EFFICACY    Antibacterial
COMMENT     Penems
TARGET      penicillin binding protein
DBLINKS     CAS: 120788-07-0
            PubChem: 47207627
            LigandBox: D05969
            NIKKAJI: J407.829B
ATOM        21
            1   C1y C    21.4320  -17.0507
            2   C1y C    15.0339  -15.1524
            3   C5x C    15.0339  -16.4882
            4   N1y N    16.2995  -16.4882
            5   C1y C    16.2995  -15.1524
            6   C2y C    17.6353  -16.9101
            7   C2y C    18.4087  -15.8554
            8   S2x S    17.6353  -14.7305
            9   C6a C    18.0572  -18.2459
            10  O6a O    19.3930  -18.2459
            11  O6a O    17.2838  -19.3005
            12  S2a S    20.7289  -15.8554
            13  C1c C    13.8387  -14.4493
            14  C1a C    12.5731  -15.1524
            15  O5x O    13.8387  -17.1913
            16  O1a O    13.8387  -13.0431
            17  C1x C    21.0101  -18.3865
            18  C1x C    22.1351  -19.1599
            19  S2x S    23.2600  -18.3162
            20  C1x C    22.7678  -17.0507
            21  O3c O    24.6662  -18.3162
BOND        23
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    2  13 1
            14   13  14 1
            15    3  15 2
            16   13  16 1 #Up
            17    1  12 1 #Down
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1 #Down
            22    1  20 1
            23   19  21 2
///
ENTRY       D05970                      Drug
NAME        Sulotroban (USAN/INN)
FORMULA     C16H17NO5S
EXACT_MASS  335.0827
MOL_WEIGHT  335.3749
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
EFFICACY    Antithrombotic, Thromboxane A2 (TXA2) receptor antagonist
COMMENT     Glomerulonephritis treatment
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 72131-33-0
            PubChem: 47207628
            LigandBox: D05970
            NIKKAJI: J21.727A
ATOM        23
            1   C8y C    23.6875  -17.0781
            2   S4a S    24.8776  -16.3781
            3   C8x C    23.6875  -18.4782
            4   C8x C    22.4275  -16.3781
            5   N1b N    26.0677  -17.0781
            6   O3c O    23.8975  -15.3981
            7   O3c O    25.8576  -15.3981
            8   C8x C    22.4275  -19.1783
            9   C8x C    21.2375  -17.0781
            10  C8x C    21.2375  -18.4782
            11  C1b C    27.2785  -16.3918
            12  C1b C    28.5200  -17.1213
            13  C8y C    29.7029  -16.4508
            14  C8x C    30.8923  -17.1502
            15  C8x C    32.1103  -16.4599
            16  C8y C    32.1215  -15.0600
            17  C8x C    30.9320  -14.3605
            18  C8x C    29.7141  -15.0508
            19  O2a O    33.3502  -14.3636
            20  C1b C    34.5286  -15.0567
            21  C6a C    35.7353  -14.3727
            22  O6a O    36.9573  -15.0919
            23  O6a O    35.7463  -12.9502
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     8  10 1
            10    9  10 2
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D05971                      Drug
NAME        Suloxifen oxalate (USAN)
FORMULA     C18H24N2OS. C2H2O4
EXACT_MASS  406.1562
MOL_WEIGHT  406.4958
EFFICACY    Bronchodilator
DBLINKS     CAS: 25827-13-8
            PubChem: 47207629
            LigandBox: D05971
            NIKKAJI: J243.799F
ATOM        28
            1   C8x C    13.3700  -19.6700
            2   C8x C    13.3700  -21.0700
            3   C8x C    14.5824  -21.7700
            4   C8x C    15.7949  -21.0700
            5   C8y C    15.7949  -19.6700
            6   C8x C    14.5824  -18.9700
            7   C8x C    18.2197  -21.0700
            8   C8y C    18.2197  -19.6700
            9   S4a S    17.0073  -18.9700
            10  C8x C    19.4322  -21.7700
            11  C8x C    20.6446  -21.0700
            12  C8x C    20.6446  -19.6700
            13  C8x C    19.4322  -18.9700
            14  N2b N    17.9973  -17.9801
            15  O3c O    16.0174  -17.9801
            16  C1b C    19.3973  -17.9801
            17  C1b C    20.0911  -16.7782
            18  N1c N    21.4898  -16.7782
            19  C1b C    22.1805  -15.5821
            20  C1b C    22.1994  -18.0070
            21  C1a C    23.5899  -18.0067
            22  C1a C    23.5897  -15.5820
            23  C6a C    28.3821  -19.5538
            24  C6a C    29.6035  -18.8520
            25  O6a O    27.1538  -18.8520
            26  O6a O    28.3821  -21.0409
            27  O6a O    30.8317  -19.5538
            28  O6a O    29.6035  -17.5769
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    9  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   20  21 1
            23   19  22 1
            24   23  24 1
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 2
///
ENTRY       D05972                      Drug
NAME        Sultamicillin (USAN/INN)
FORMULA     C25H30N4O9S2
EXACT_MASS  594.1454
MOL_WEIGHT  594.6571
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      ATC code: J01CR04
            Chemical structure group: DG00547
            Product (DG00547): D01668<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      penicillin binding protein
            beta-lactamases
INTERACTION  
DBLINKS     CAS: 76497-13-7
            PubChem: 47207630
            LigandBox: D05972
            NIKKAJI: J34.488E
ATOM        40
            1   C1x C    39.3335  -16.1425
            2   C5x C    39.3335  -17.5838
            3   N1y N    37.9609  -17.5838
            4   C1y C    37.9609  -16.1425
            5   C1y C    36.6569  -17.9956
            6   C1z C    35.8333  -16.8288
            7   S2x S    36.6569  -15.7307
            8   C1a C    34.8724  -17.8583
            9   C7a C    36.1764  -19.2996
            10  O7a O    34.8038  -19.2996
            11  O6a O    37.0000  -20.3977
            12  O3c O    37.0000  -14.4266
            13  O3c O    35.6960  -14.7698
            14  C1a C    34.7809  -15.9474
            15  C1y C    26.9796  -16.1425
            16  C5x C    26.9796  -17.5151
            17  N1y N    28.3522  -17.5151
            18  C1y C    28.3522  -16.1425
            19  C1y C    29.6563  -17.9269
            20  C1z C    30.4799  -16.8288
            21  S2x S    29.6563  -15.7307
            22  C1a C    31.4407  -17.7897
            23  C1a C    31.4407  -15.8679
            24  C7a C    30.1367  -19.2996
            25  O7a O    31.5094  -19.2996
            26  O6a O    29.3131  -20.3977
            27  N1b N    25.8128  -15.4561
            28  C5a C    24.6460  -16.1425
            29  O5x O    25.8128  -18.2701
            30  O5a O    24.6460  -17.5151
            31  C1c C    23.4107  -15.4561
            32  C8y C    22.2439  -16.1425
            33  N1a N    23.4107  -14.0835
            34  C8x C    21.0771  -15.4561
            35  C8x C    19.8417  -16.1425
            36  C8x C    19.8417  -17.5151
            37  C8x C    21.0771  -18.2015
            38  C8x C    22.2439  -17.5151
            39  C1b C    33.0879  -20.4883
            40  O5x O    40.5460  -18.2838
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    5   9 1 #Up
            11    9  10 1
            12    9  11 2
            13    7  12 2
            14    7  13 2
            15    6  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   15  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   18  21 1
            24   20  22 1
            25   20  23 1
            26   19  24 1 #Down
            27   24  25 1
            28   24  26 2
            29   15  27 1 #Up
            30   27  28 1
            31   16  29 2
            32   28  30 2
            33   28  31 1
            34   31  32 1
            35   31  33 1 #Up
            36   32  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   32  38 1
            42   25  39 1
            43   10  39 1
            44    2  40 2
///
ENTRY       D05973                      Drug
NAME        Sumarotene (USAN/INN)
FORMULA     C24H30O2S
EXACT_MASS  382.1967
MOL_WEIGHT  382.5588
EFFICACY    Keratolytic
COMMENT     Carotenoid derivative
DBLINKS     CAS: 105687-93-2
            PubChem: 47207631
            ChEBI: 140111
            LigandBox: D05973
            NIKKAJI: J561.835E
ATOM        27
            1   C8y C    22.6264  -16.6102
            2   C8y C    22.6264  -18.0118
            3   C8x C    23.8402  -18.7126
            4   C8x C    25.0541  -18.0118
            5   C8y C    25.0541  -16.6102
            6   C8x C    23.8402  -15.9094
            7   C1z C    21.4126  -15.9094
            8   C1x C    20.1987  -16.6102
            9   C1x C    20.1987  -18.0118
            10  C1z C    21.4126  -18.7126
            11  C2c C    26.2866  -15.8984
            12  C1a C    22.4037  -14.9183
            13  C1a C    20.4215  -14.9183
            14  C1a C    20.4215  -19.7036
            15  C1a C    22.4037  -19.7036
            16  C2b C    27.4932  -16.5948
            17  C1a C    26.2863  -14.5079
            18  C8y C    28.6768  -15.9113
            19  C8x C    29.8722  -16.6014
            20  C8x C    31.0860  -15.9006
            21  C8y C    31.0860  -14.4990
            22  C8x C    29.8907  -13.8089
            23  C8x C    28.6768  -14.5097
            24  S4a S    32.3109  -13.7915
            25  C1a C    33.5233  -13.0915
            26  O3c O    31.6177  -12.5907
            27  O3c O    33.0172  -15.0153
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    5  11 1
            13    7  12 1
            14    7  13 1
            15   10  14 1
            16   10  15 1
            17   11  16 2
            18   11  17 1
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   24  27 2
///
ENTRY       D05974                      Drug
NAME        Suncillin sodium (USAN)
FORMULA     C16H17N3O7S2. 2Na
EXACT_MASS  473.0303
MOL_WEIGHT  473.4316
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin, Semisynthetic penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 23444-86-2
            PubChem: 47207632
            LigandBox: D05974
ATOM        30
            1   C1y C    20.1254  -16.4597
            2   C5x C    20.1254  -17.8586
            3   N1y N    21.5243  -17.8586
            4   C1y C    21.5243  -16.4597
            5   C1y C    22.8535  -18.2783
            6   C1z C    23.6927  -17.1593
            7   S2x S    22.8535  -16.0402
            8   C1a C    24.6719  -18.1384
            9   C1a C    24.6719  -16.1799
            10  C6a C    23.3430  -19.6771
            11  O6a O    24.7418  -19.6771 #-
            12  O6a O    22.5037  -20.7962
            13  N1b N    18.9365  -15.7604
            14  C5a C    17.7475  -16.4597
            15  O5x O    18.9365  -18.5581
            16  O5a O    17.7475  -17.8586
            17  C1c C    16.4885  -15.7604
            18  C8y C    16.4885  -14.3614
            19  C8x C    17.7475  -13.6620
            20  C8x C    17.7475  -12.2631
            21  C8x C    16.4885  -11.5636
            22  C8x C    15.2994  -12.2631
            23  C8x C    15.2994  -13.6620
            24  N1b N    15.2994  -16.4597
            25  S4a S    14.1104  -15.7604
            26  O1d O    12.8983  -15.0606 #-
            27  O1d O    14.8260  -14.5318
            28  O1d O    13.4172  -16.9503
            29  Z   Na   26.2949  -19.6495 #+
            30  Z   Na   10.9140  -15.0478 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1 #Down
            28   25  26 1
            29   25  27 2
            30   25  28 2
///
ENTRY       D05975                      Drug
NAME        Suproclone (USAN/INN)
FORMULA     C22H22ClN5O4S2
EXACT_MASS  519.0802
MOL_WEIGHT  520.0242
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 77590-92-2
            PubChem: 47207633
            LigandBox: D05975
ATOM        34
            1   C1x C    11.8300  -21.0700
            2   C1x C    11.8300  -22.4700
            3   S2x S    13.0200  -23.1700
            4   C2y C    14.2800  -22.4700
            5   C2y C    14.2800  -21.0700
            6   S2x S    13.0200  -20.3700
            7   C1y C    15.6100  -22.8900
            8   N1y N    16.3800  -21.7700
            9   C5x C    15.6100  -20.6500
            10  O5x O    16.0300  -19.3200
            11  C8y C    17.7800  -21.7700
            12  C8x C    18.4800  -22.9600
            13  C8x C    19.8800  -22.9600
            14  C8y C    20.5800  -21.7700
            15  C8y C    19.8800  -20.5800
            16  N5x N    18.4800  -20.5800
            17  C8x C    21.9800  -21.7700
            18  C8x C    22.6800  -20.5800
            19  C8y C    21.9800  -19.3200
            20  N5x N    20.5800  -19.3200
            21  X   Cl   22.6800  -18.1300
            22  O7a O    15.6100  -24.2900
            23  C7a C    16.8224  -24.9900
            24  O6a O    18.0179  -24.2996
            25  N1y N    16.8225  -26.3898
            26  C1x C    15.5933  -27.0998
            27  C1x C    15.5935  -28.4998
            28  N1y N    16.8061  -29.1996
            29  C1x C    18.0353  -28.4896
            30  C1x C    18.0351  -27.0896
            31  C5a C    16.8062  -30.5900
            32  C1b C    18.0141  -31.2871
            33  O5a O    15.5892  -31.2929
            34  C1a C    19.2070  -30.5980
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   19  21 1
            25    7  22 1
            26   22  23 1
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   28  31 1
            36   31  32 1
            37   31  33 2
            38   32  34 1
///
ENTRY       D05977                      Drug
NAME        Surfomer (USAN/INN)
FORMULA     (C22H40O4)n
EFFICACY    Antihyperlipidemic
COMMENT     n= 5 to 150 or more
            Hypolipidemic
DBLINKS     CAS: 71251-04-2
            PubChem: 47207635
ATOM        28
            1   Z   *     7.5600  -11.6900
            2   C1b C    11.6424  -11.6900
            3   C1c C    12.8549  -10.9900
            4   C1c C    14.0673  -11.6900
            5   C1a C    15.2797  -10.9900
            6   Z   *    35.7422  -10.9900
            7   C6a C    11.6424  -13.0898
            8   O6a O    10.4132  -13.7997
            9   O6a O    12.8380  -13.7802
            10  C6a C    12.8549   -9.5902
            11  O6a O    14.0861   -8.8792
            12  O6a O    11.6613   -8.9010
            13  C1b C    14.0673  -13.0900
            14  C1b C    15.2824  -13.7900
            15  C1b C    16.4949  -13.0900
            16  C1b C    17.7073  -13.7900
            17  C1b C    18.9197  -13.0900
            18  C1b C    20.1322  -13.7900
            19  C1b C    21.3446  -13.0900
            20  C1b C    22.5570  -13.7900
            21  C1b C    23.7695  -13.0900
            22  C1b C    24.9819  -13.7900
            23  C1b C    26.1944  -13.0900
            24  C1b C    27.4068  -13.7900
            25  C1b C    28.6192  -13.0900
            26  C1b C    29.8317  -13.7900
            27  C1b C    31.0441  -13.0900
            28  C1a C    32.2565  -13.7900
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     7   8 2
            8     7   9 1
            9     3  10 1
            10   10  11 1
            11   10  12 2
            12    4  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
BRACKET     1     9.7300  -14.5600    9.7300   -8.5400
            1    34.0900   -8.5400   34.0900  -14.5600
            1  n
  ORIGINAL  1    2   3   4   5   7   8   9  10  11  12  13  14  15  16  17  18
            1   19  20  21  22  23  24  25  26  27  28
  REPEAT    1 
///
ENTRY       D05978                      Drug
NAME        Surgibone (USAN);
            Unilab surgibone (TN)
EFFICACY    Prosthetic aid (internal bone splint)
DBLINKS     PubChem: 47207636
///
ENTRY       D05979                      Drug
NAME        Suricainide maleate (USAN)
FORMULA     C18H31N3O3S. C4H4O4
EXACT_MASS  485.2196
MOL_WEIGHT  485.5942
EFFICACY    Antiarrhythmic, Cardiac depressant
DBLINKS     CAS: 85053-47-0
            PubChem: 47207637
            LigandBox: D05979
ATOM        33
            1   C8x C    11.1300  -17.2200
            2   C8x C    11.1300  -18.6200
            3   C8x C    12.3424  -19.3200
            4   C8x C    13.5549  -18.6200
            5   C8y C    13.5549  -17.2200
            6   C8x C    12.3424  -16.5200
            7   S4a S    14.7860  -16.5090
            8   C1b C    15.9912  -17.2047
            9   O3c O    15.7760  -15.5190
            10  O3c O    13.7961  -15.5190
            11  C1b C    17.1735  -16.5219
            12  N1c N    18.3675  -17.2112
            13  C5a C    19.5554  -16.5252
            14  C1c C    18.3677  -18.6197
            15  C1a C    19.5594  -19.3078
            16  C1a C    17.1346  -19.3320
            17  N1b N    20.7465  -17.2129
            18  O5a O    19.5555  -15.1202
            19  C1b C    21.9359  -16.5261
            20  C1b C    23.1262  -17.2134
            21  N1c N    24.3161  -16.5263
            22  C1b C    25.5062  -17.2135
            23  C1a C    26.6961  -16.5264
            24  C1b C    24.3161  -15.1202
            25  C1a C    25.5090  -14.4314
            26  C6a C    34.7385  -17.6962
            27  C2b C    34.0634  -16.5315
            28  O6a O    34.1389  -18.9364
            29  O6a O    36.0891  -17.6899
            30  C2b C    32.4465  -16.5377
            31  C6a C    31.7775  -17.7085
            32  O6a O    30.4269  -17.7085
            33  O6a O    32.4590  -18.9425
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   13  18 2
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   21  24 1
            25   24  25 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31   31  32 1
            32   31  33 2
///
ENTRY       D05980                      Drug
NAME        Suritozole (USAN/INN)
FORMULA     C10H10FN3S
EXACT_MASS  223.0579
MOL_WEIGHT  223.2699
EFFICACY    Antidepressant
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 110623-33-1
            PubChem: 47207638
            ChEBI: 177573
            LigandBox: D05980
            NIKKAJI: J509.240J
ATOM        15
            1   C8x C    28.4214  -17.2212
            2   C8x C    28.4214  -18.6212
            3   C8y C    29.6338  -19.3212
            4   C8x C    30.8463  -18.6212
            5   C8y C    30.8463  -17.2212
            6   C8x C    29.6338  -16.5211
            7   C8y C    32.0775  -16.5101
            8   N4y N    33.3857  -16.9757
            9   C8y C    34.2343  -15.8750
            10  N4y N    33.4498  -14.7278
            11  N5x N    32.0462  -15.1195
            12  C1a C    33.7803  -18.3192
            13  S0  S    35.6569  -15.9157
            14  C1a C    33.9220  -13.4037
            15  X   F    29.6338  -20.7207
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13    8  12 1
            14    9  13 2
            15   10  14 1
            16    3  15 1
///
ENTRY       D05981                      Drug
NAME        Suronacrine maleate (USAN)
FORMULA     C20H20N2O. C4H4O4
EXACT_MASS  420.1685
MOL_WEIGHT  420.4578
EFFICACY    Nootropic, Acetylcholinesterase inhibitor
COMMENT     Acridine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 113108-86-4
            PubChem: 47207639
            LigandBox: D05981
            NIKKAJI: J388.066D
ATOM        31
            1   C8x C    14.0000  -16.0300
            2   C8x C    14.0000  -17.4300
            3   C8x C    15.2124  -18.1300
            4   C8y C    16.4249  -17.4300
            5   C8y C    16.4249  -16.0300
            6   C8x C    15.2124  -15.3300
            7   N5x N    17.6373  -18.1300
            8   C8y C    18.8497  -17.4300
            9   C8y C    18.8497  -16.0300
            10  C8y C    17.6373  -15.3300
            11  C1x C    20.0622  -18.1300
            12  C1x C    21.2746  -17.4300
            13  C1x C    21.2746  -16.0300
            14  C1y C    20.0622  -15.3300
            15  N1b N    17.6373  -13.9300
            16  O1a O    20.0622  -13.9303
            17  C1b C    18.8518  -13.2288
            18  C8y C    18.8529  -11.8302
            19  C8x C    20.0486  -11.1409
            20  C8x C    20.0496   -9.7409
            21  C8x C    18.8376   -9.0401
            22  C8x C    17.6418   -9.7294
            23  C8x C    17.6409  -11.1294
            24  C6a C    27.9485  -16.6462
            25  C2b C    27.2734  -15.4815
            26  O6a O    27.3489  -17.8864
            27  O6a O    29.2991  -16.6399
            28  C2b C    25.6565  -15.4877
            29  C6a C    24.9875  -16.6585
            30  O6a O    23.6369  -16.6585
            31  O6a O    25.6690  -17.8925
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   10  15 1
            18   14  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   24  25 1
            28   24  26 1
            29   24  27 2
            30   25  28 2
            31   28  29 1
            32   29  30 1
            33   29  31 2
///
ENTRY       D05982                      Drug
NAME        Sutilains (USAN/INN);
            Travase (TN)
SOURCE      Bacillus subtilis [TAX:1423]
EFFICACY    Enzyme (proteolytic)
DBLINKS     CAS: 12211-28-8
            PubChem: 47207640
///
ENTRY       D05983                      Drug
NAME        Suture, adsorbable surgical (USP)
EFFICACY    Surgical aid
DBLINKS     PubChem: 47207641
///
ENTRY       D05984                      Drug
NAME        Suxemerid sulfate (USAN)
FORMULA     C24H44N2O4. 2H2SO4
EXACT_MASS  620.2649
MOL_WEIGHT  620.7741
EFFICACY    Antitussive
DBLINKS     CAS: 34144-82-6
            PubChem: 47207642
            LigandBox: D05984
            NIKKAJI: J244.586G
ATOM        40
            1   C1z C     8.4700  -11.9000
            2   N1y N     8.4700  -13.3000
            3   C1z C     9.6824  -14.0000
            4   C1x C    10.8949  -13.3000
            5   C1y C    10.8949  -11.9000
            6   C1x C     9.6824  -11.2000
            7   O7a O    12.1260  -11.1890
            8   C7a C    13.3312  -11.8847
            9   C1b C    14.5135  -11.2019
            10  O6a O    13.3316  -13.2996
            11  C1a C     7.2576  -14.0000
            12  C1a C     8.6925  -15.1299
            13  C1a C    10.6724  -15.1299
            14  C1a C     7.2576  -11.2000
            15  C1a C     8.4700  -10.5000
            16  C1b C    15.7075  -11.8912
            17  C7a C    16.8954  -11.2052
            18  O7a O    18.0865  -11.8929
            19  O6a O    16.8955   -9.8002
            20  C1y C    19.2759  -11.2061
            21  C1x C    20.4662  -11.8934
            22  C1z C    21.6787  -11.1934
            23  N1y N    21.6787   -9.7934
            24  C1z C    20.4884   -9.1061
            25  C1x C    19.2760   -9.8061
            26  C1a C    22.9041   -9.0858
            27  C1a C    22.9099  -11.9044
            28  C1a C    21.6787  -12.5934
            29  C1a C    21.4784   -7.9062
            30  C1a C    19.4985   -7.9062
            31  S4a S    28.2520  -12.8500
            32  O1d O    28.2520  -11.4500
            33  O1d O    28.2520  -14.2500
            34  O1d O    26.8519  -12.8500
            35  O1d O    29.6519  -12.8500
            36  S4a S    28.2520  -12.8500
            37  O1d O    28.2520  -11.4500
            38  O1d O    28.2520  -14.2500
            39  O1d O    26.8519  -12.8500
            40  O1d O    29.6519  -12.8500
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    2  11 1
            12    3  12 1
            13    3  13 1
            14    1  14 1
            15    1  15 1
            16    9  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1
            28   22  27 1
            29   22  28 1
            30   24  29 1
            31   24  30 1
            32   31  32 2
            33   31  33 2
            34   31  34 1
            35   31  35 1
            36   36  37 2
            37   36  38 2
            38   36  39 1
            39   36  40 1
BRACKET     1    25.4100  -14.8400   25.4100  -10.6400
            1    31.1500  -10.6400   31.1500  -14.8400
            1  2
  ORIGINAL  1   31  32  33  34  35
  REPEAT    1   36  37  38  39  40
///
ENTRY       D05985                      Drug
NAME        Symclosene (USAN/INN);
            Trichloroisocyanuric acid
FORMULA     C3Cl3N3O3
EXACT_MASS  230.9005
MOL_WEIGHT  232.4094
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 87-90-1
            PubChem: 47207643
            LigandBox: D05985
            NIKKAJI: J4.283H
ATOM        12
            1   C8y C    10.2200  -16.7300
            2   N4y N    10.2200  -18.1300
            3   C8y C    11.4324  -18.8300
            4   N4y N    12.6449  -18.1300
            5   C8y C    12.6449  -16.7300
            6   N4y N    11.4324  -16.0300
            7   O5x O     9.0076  -16.0300
            8   O5x O    13.8760  -16.0190
            9   O5x O    11.4324  -20.2298
            10  X   Cl   11.4324  -14.6302
            11  X   Cl    8.8676  -18.8300
            12  X   Cl   13.8760  -18.8410
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     5   8 2
            9     3   9 2
            10    6  10 1
            11    2  11 1
            12    4  12 1
///
ENTRY       D05986                      Drug
NAME        Symetine hydrochloride (USAN)
FORMULA     C30H48N2O2. 2HCl
EXACT_MASS  540.3249
MOL_WEIGHT  541.6362
EFFICACY    Amebicide
DBLINKS     CAS: 5585-62-6
            PubChem: 47207644
            LigandBox: D05986
            NIKKAJI: J244.714B
ATOM        36
            1   C8x C    21.6163  -18.5019
            2   C8y C    21.6163  -19.8437
            3   C8x C    22.7783  -20.5146
            4   C8x C    23.9404  -19.8437
            5   C8y C    23.9404  -18.5019
            6   C8x C    22.7783  -17.8310
            7   O2a O    25.1203  -17.8204
            8   C1b C    26.2754  -18.4872
            9   C1b C    27.4086  -17.8328
            10  O2a O    28.5529  -18.4934
            11  C8y C    29.6914  -17.8359
            12  C8x C    30.8330  -18.4950
            13  C8x C    31.9951  -17.8241
            14  C8y C    31.9951  -16.4823
            15  C8x C    30.8535  -15.8232
            16  C8x C    29.6915  -16.4941
            17  C1b C    20.4543  -20.5146
            18  N1c N    19.3085  -19.8529
            19  C1b C    18.1704  -20.5099
            20  C1b C    33.1692  -15.8043
            21  N1c N    34.3271  -16.4729
            22  C1b C    35.4589  -15.8192
            23  C1a C    19.3084  -18.5021
            24  C1a C    34.3276  -17.8306
            25  C1b C    36.6949  -16.5329
            26  C1b C    37.9017  -15.8362
            27  C1b C    39.0833  -16.5185
            28  C1b C    40.2775  -15.8289
            29  C1a C    41.4654  -16.5148
            30  C1b C    16.9804  -19.8225
            31  C1b C    15.7955  -20.5064
            32  C1b C    14.6032  -19.8176
            33  C1b C    13.4141  -20.5039
            34  C1a C    12.2239  -19.8163
            35  X   Cl   34.7660  -20.7829
            36  X   Cl   34.7660  -20.7829
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 1
            19   17  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   18  23 1
            25   21  24 1
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   19  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
BRACKET     1    33.1100  -21.6300   33.1100  -19.8100
            1    35.6300  -19.8100   35.6300  -21.6300
            1  2
  ORIGINAL  1   35
  REPEAT    1   36
///
ENTRY       D05987            Mixture   Drug
NAME        Synthetic conjugated estrogens, B (USAN);
            Enjuvia (TN)
COMPONENT   Estrone sodium sulfate [DR:D00312], Sodium equilin sulfate [CPD:C13416], Sodium dihydroequilin sulfate, Sodium estradiol sulfate, Sodium dihydroequilenin sulfate, Sodium dehydroestrone sulfate
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter inhibitor
             DG02882  ABCB11 inhibitor
REMARK      ATC code: G03CA57
            Chemical structure group: DG00465
            Product (DG00465): D04070<JP/US>
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     Plant origin
            Treatment of menopausal symptom
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION Transporter inhibition: ABCB11 [HSA:8647]
DBLINKS     PubChem: 47207645
///
ENTRY       D05988                      Drug
NAME        Tacedinaline (USAN/INN)
FORMULA     C15H15N3O2
EXACT_MASS  269.1164
MOL_WEIGHT  269.2985
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
COMMENT     Combination therapy for selected tumors including non-smoll cell lung, pancreatic, breast, and colorectal cancers
TARGET      HDAC1 [HSA:3065] [KO:K06067]
DBLINKS     CAS: 112522-64-2
            PubChem: 47207646
            ChEBI: 90195
            LigandBox: D05988
ATOM        20
            1   C8x C    13.8600  -15.8200
            2   C8y C    13.8600  -17.2200
            3   C8x C    15.0724  -17.9200
            4   C8x C    16.2849  -17.2200
            5   C8y C    16.2849  -15.8200
            6   C8x C    15.0724  -15.1200
            7   N1b N    12.6476  -17.9200
            8   C5a C    11.4521  -17.2296
            9   C1a C    10.2647  -17.9151
            10  O5a O    11.4520  -15.8203
            11  C5a C    17.5160  -15.1090
            12  N1b N    18.7212  -15.8047
            13  O5a O    17.5157  -13.7201
            14  C8y C    19.9035  -15.1219
            15  C8y C    21.0975  -15.8112
            16  C8x C    22.3099  -15.1112
            17  C8x C    22.3099  -13.7112
            18  C8x C    21.1160  -13.0219
            19  C8x C    19.9035  -13.7219
            20  N1a N    21.0976  -17.2197
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    5  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   15  20 1
///
ENTRY       D05989                      Drug
NAME        Talabostat (USAN/INN)
FORMULA     C9H19BN2O3
EXACT_MASS  214.1489
MOL_WEIGHT  214.0698
REMARK      Chemical structure group: DG02903
EFFICACY    Antineoplastic, Hematopoietic stimulant, Dipeptidyl peptidase inhibitor
TARGET      DPP8 [HSA:54878] [KO:K08655]
            DPP9 [HSA:91039] [KO:K08656]
DBLINKS     CAS: 149682-77-9
            PubChem: 47207647
ATOM        15
            1   C1x C    31.4520  -20.0490
            2   C1x C    32.8547  -20.0490
            3   C1y C    33.2882  -18.7149
            4   N1y N    32.1533  -17.8904
            5   C1x C    31.0185  -18.7149
            6   C5a C    32.1533  -16.4720
            7   C1c C    30.9385  -15.7706
            8   O5a O    33.3682  -15.7706
            9   C1c C    29.7407  -16.4623
            10  N1a N    30.9384  -14.3680
            11  C1a C    28.5509  -15.7755
            12  C1a C    29.7406  -17.8744
            13  O1a O    35.7131  -18.7149
            14  Z   B    34.5006  -18.0149
            15  O1a O    34.5005  -16.5900
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 2
            9     7   9 1
            10    7  10 1 #Down
            11    9  11 1
            12    9  12 1
            13   13  14 1
            14    3  14 1 #Down
            15   14  15 1
///
ENTRY       D05990                      Drug
NAME        Talabostat mesylate (USAN)
FORMULA     C9H19BN2O3. CH4SO3
EXACT_MASS  310.137
MOL_WEIGHT  310.1754
REMARK      Chemical structure group: DG02903
EFFICACY    Antineoplastic, Hematopoietic stimulant, Dipeptidyl peptidase inhibitor
TARGET      DPP8 [HSA:54878] [KO:K08655]
            DPP9 [HSA:91039] [KO:K08656]
DBLINKS     CAS: 150080-09-4
            PubChem: 47207648
ATOM        20
            1   O1d O    37.1721  -15.2221
            2   S4a S    37.1721  -16.6189
            3   C1a C    35.7754  -16.6189
            4   O1d O    38.5689  -16.6189
            5   O1d O    37.1721  -18.0157
            6   C1x C    28.6300  -19.4600
            7   C1x C    30.0300  -19.4600
            8   C1y C    30.5200  -18.1300
            9   N1y N    29.3300  -17.3600
            10  C1x C    28.2100  -18.1300
            11  C5a C    29.3300  -15.8900
            12  C1c C    28.1400  -15.1900
            13  O5a O    30.5900  -15.1900
            14  C1c C    26.9500  -15.8900
            15  N1a N    28.1400  -13.7900
            16  C1a C    25.7600  -15.1900
            17  C1a C    26.9500  -17.2900
            18  O1a O    32.9000  -18.1300
            19  Z   B    31.7100  -17.4300
            20  O1a O    31.7100  -16.0300
BOND        19
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   14  16 1
            16   14  17 1
            17   18  19 1
            18    8  19 1 #Down
            19   19  20 1
///
ENTRY       D05991                      Drug
NAME        Talactoferrin alfa (USAN/INN)
FORMULA     C3345H5215N963O1015S37
EXACT_MASS  76298.5728
MOL_WEIGHT  76346.4467
SEQUENCE    GRRRRSVQWC TVSQPEATKC FQWQRNMRRV RGPPVSCIKR DSPIQCIQAI AENRADAVTL
            DGGFIYEAGL APYKLRPVAA EVYGTERQPR THYYAVAVVK KGGSFQLNEL QGLKSCHTGL
            RRTAGWNVPI GTLRPFLNWT GPPEPIEAAV ARFFSASCVP GADKGQFPNL CRLCAGTGEN
            KCAFSSQEPY FSYSGAFKCL RDGAGDVAFI RESTVFEDLS DEAERDEYEL LCPDNTRKPV
            DKFKDCHLAR VPSHAVVARS VNGKEDAIWN LLRQAQEKFG KDKSPKFQLF GSPSGQKDLL
            FKDSAIGFSR VPPRIDSGLY LGSGYFTAIQ NLRKSEEEVA ARRARVVWCA VGEQELRKCN
            QWSGLSEGSV TCSSASTTED CIALVLKGEA DAMSLDGGYV YTAGKCGLVP VLAENYKSQQ
            SSDPDPNCVD RPVEGYLAVA VVRRSDTSLT WNSVKGKKSC HTAVDRTAGW NIPMGLLFNQ
            TGSCKFDEYF SQSCAPGSDP RSNLCALCIG DEQGENKCVP NSNERYYGYT GAFRCLAENA
            GDVAFVKDVT VLQNTDGNNN EAWAKDLKLA DFALLCLDGK RKPVTEARSC HLAMAPNHAV
            VSRMDKVERL KQVLLHQQAK FGRNGSDCPD KFCLFQSETK NLLFNDNTEC LARLHGKTTY
            EKYLGPQYVA GITNLKKCST SPLLEACEFL RK
            (Disulfide bridge: 10-46, 20-37, 116-199, 158-174, 171-182, 232-246, 349-381, 359-372, 406-687, 428-650, 460-535, 484-678, 494-508, 505-518, 576-590, 628-633)
  TYPE      Peptide
EFFICACY    Antibacterial, Anti-inflammatory, Antineoplastic, Antiviral
COMMENT     See Lactotransferrin [HSA:4057]
            Recombinant human lactoferrin (rhLF), intended for use as an anti-infective (anti-microbial and antiviral), Anti-inflammatory, Antineoplastic
DBLINKS     CAS: 308240-58-6
            PubChem: 47207649
///
ENTRY       D05992                      Drug
NAME        Taleranol (USAN/INN);
            beta-Zearalanol
FORMULA     C18H26O5
EXACT_MASS  322.178
MOL_WEIGHT  322.396
REMARK      Same as: C14753
EFFICACY    Anabolic, Food additive (veterinary)
DBLINKS     CAS: 42422-68-4
            PubChem: 47207650
            ChEBI: 35071
            LigandBox: D05992
            NIKKAJI: J16.878E
ATOM        23
            1   C8x C    21.3936  -16.7779
            2   C8y C    21.3936  -18.1874
            3   C8x C    22.5917  -18.8922
            4   C8y C    23.8603  -18.1874
            5   C8y C    23.8603  -16.7779
            6   C8y C    22.5917  -16.0731
            7   O1a O    22.5917  -14.6636
            8   O1a O    20.1955  -18.8922
            9   C7x C    25.0584  -16.0731
            10  O7x O    26.2565  -16.7779
            11  C1y C    27.4546  -16.0731
            12  C1x C    28.6527  -16.7779
            13  C1x C    29.8507  -16.0731
            14  C1x C    31.0488  -16.7779
            15  C1y C    31.0488  -18.1874
            16  O1a O    32.2470  -18.8922
            17  C1x C    29.8507  -18.8922
            18  C1x C    28.6527  -18.1874
            19  C1x C    27.4546  -18.8922
            20  C1x C    26.2565  -18.1874
            21  C1x C    25.0584  -18.8922
            22  O6a O    25.0584  -14.6636
            23  C1a C    27.4546  -14.6636
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up
///
ENTRY       D05993                      Drug
NAME        Talisomycin (USAN/INN)
FORMULA     C68H110N22O27S2
EXACT_MASS  1730.7352
MOL_WEIGHT  1731.8622
EFFICACY    Antineoplastic
TARGET      DNA
DBLINKS     CAS: 65057-90-1
            PubChem: 47207651
            LigandBox: D05993
            NIKKAJI: J37.250A
ATOM        119
            1   C1c C    20.7308  -24.8801
            2   C5a C    21.9188  -24.1814
            3   N1b N    23.1065  -24.8801
            4   C1c C    20.7308  -26.2775
            5   O1a O    19.5430  -26.9762
            6   C1a C    21.9188  -26.9762
            7   O5a O    21.9188  -22.7838
            8   C1c C    24.2945  -24.1814
            9   C1c C    12.4858  -27.5352
            10  C5a C    13.6736  -26.8364
            11  N1b N    14.7916  -27.5352
            12  O5a O    13.6736  -25.4390
            13  C1c C    15.9794  -26.8364
            14  C1c C    15.9794  -24.8801
            15  C1b C    17.1675  -24.1814
            16  O1a O    14.7916  -24.1814
            17  C5a C    18.3552  -24.8801
            18  N1b N    19.5430  -24.1814
            19  O5a O    18.3552  -26.2775
            20  C1a C    17.1675  -27.5352
            21  N5x N     7.6645  -23.3430
            22  C8y C     7.6645  -24.7404
            23  C8y C     8.8524  -25.4390
            24  C8y C    10.1101  -24.7404
            25  N5x N    10.1101  -23.3430
            26  C8y C     8.8524  -22.6442
            27  C1c C     8.8524  -21.2466
            28  N1a N     6.4768  -25.4390
            29  C5a C    11.2980  -25.4390
            30  N1b N    10.0404  -20.5478
            31  C1b C    11.2281  -21.2466
            32  C1c C    12.4160  -20.5478
            33  C5a C    13.6037  -21.2466
            34  N1a N    12.4160  -19.1503
            35  N1a N    14.7916  -20.5478
            36  O5a O    13.6037  -22.6442
            37  O5a O    12.4858  -24.7404
            38  N1b N    11.2980  -26.8364
            39  C1a C     8.8524  -26.8364
            40  C1b C     7.6645  -20.5478
            41  C5a C     6.4768  -21.2466
            42  N1a N     5.2889  -20.5478
            43  O5a O     6.4768  -22.6442
            44  C1c C    25.4822  -24.8801
            45  C8y C    25.4822  -26.2775
            46  S2x S    24.3643  -27.1160
            47  C8x C    24.7836  -28.4435
            48  C8y C    26.2508  -28.4435
            49  N5x N    26.6702  -27.1160
            50  C1c C    12.4858  -28.9328
            51  O2a O    11.2980  -29.6316
            52  C1y C    10.0404  -29.0026
            53  O2x O     8.8524  -28.3039
            54  C1y C     7.5948  -29.0026
            55  C1y C     7.5948  -30.4001
            56  C1y C     8.8524  -31.0988
            57  C1y C    10.0404  -30.4001
            58  C1b C     6.4068  -28.3039
            59  O1a O     5.2191  -29.0026
            60  O1a O     6.4068  -31.0988
            61  O1a O     8.8524  -32.4263
            62  O2a O    11.2281  -31.0988
            63  C1y C    11.2281  -32.4263
            64  O2x O    10.0404  -33.1251
            65  C1y C    10.0404  -34.5227
            66  C1y C    11.2281  -35.2213
            67  C1y C    12.4858  -34.5227
            68  C1y C    12.4858  -33.1251
            69  C1b C     8.8524  -35.2213
            70  O1a O    11.2281  -36.6187
            71  O7a O    13.8832  -35.2213
            72  O1a O    13.6736  -32.4263
            73  C8y C    13.6736  -29.6316
            74  N5x N    13.6736  -31.0289
            75  C8x C    14.9313  -31.4481
            76  N4x N    15.7698  -30.3302
            77  C8x C    14.9313  -29.2122
            78  S2x S    26.1256  -30.7841
            79  C8y C    26.9496  -29.6538
            80  C8x C    26.9469  -31.9148
            81  C8y C    28.2761  -31.4832
            82  N5x N    28.2763  -30.0858
            83  C5a C    29.4861  -32.1823
            84  N1b N    30.6965  -31.4837
            85  O5a O    29.4863  -33.6140
            86  C7a C    15.3087  -34.5325
            87  N1a N    16.4882  -35.2263
            88  O6a O    15.3205  -33.1257
            89  O1a O     7.6366  -34.5325
            90  C1b C    31.9241  -32.1890
            91  C1b C    33.1360  -31.4893
            92  O2a O    24.2941  -22.8134
            93  C1y C    25.5059  -22.1137
            94  C1y C    26.7390  -22.8260
            95  C1y C    27.9511  -22.1265
            96  C1y C    27.9513  -20.7272
            97  C1y C    26.7183  -20.0149
            98  O2x O    25.5062  -20.7144
            99  C1a C    26.7186  -18.6152
            100 N1a N    29.1929  -20.0105
            101 O1a O    29.1811  -22.8374
            102 O1a O    26.7386  -24.2126
            103 O1a O    26.8339  -25.2423
            104 C1b C    34.3729  -32.1890
            105 C1c C    35.5849  -31.4893
            106 C1b C    36.7967  -32.1890
            107 C5a C    38.0085  -31.4893
            108 N1b N    39.2205  -32.1890
            109 C1b C    40.4323  -31.4893
            110 C1b C    41.6442  -32.1890
            111 C1b C    42.8561  -31.4893
            112 N1b N    44.0679  -32.1890
            113 C1b C    45.2799  -31.4893
            114 C1b C    46.4917  -32.1890
            115 C1b C    47.7036  -31.4893
            116 C1b C    48.9155  -32.1890
            117 N1a N    50.1273  -31.4893
            118 N1a N    35.5849  -30.0901
            119 O5a O    38.0085  -30.0900
BOND        125
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   13  20 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   21  26 1
            25   26  27 1
            26   22  28 1
            27   24  29 1
            28   27  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   32  34 1 #Down
            33   33  35 1
            34   33  36 2
            35   29  37 2
            36   29  38 1
            37   23  39 1
            38   40  41 1
            39   27  40 1
            40   41  42 1
            41   41  43 2
            42    9  38 1
            43    1  18 1
            44    8  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 2
            49   48  49 1
            50   45  49 2
            51    9  50 1
            52   52  51 1 #Up
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   52  57 1
            59   54  58 1 #Down
            60   58  59 1
            61   55  60 1 #Down
            62   56  61 1 #Up
            63   57  62 1 #Up
            64   63  62 1 #Down
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   65  69 1 #Up
            72   66  70 1 #Down
            73   67  71 1 #Up
            74   68  72 1 #Up
            75   50  73 1
            76   73  74 1
            77   74  75 2
            78   75  76 1
            79   76  77 1
            80   73  77 2
            81   50  51 1 #Down
            82   78  79 1
            83   48  79 1
            84   78  80 1
            85   80  81 2
            86   81  82 1
            87   79  82 2
            88   81  83 1
            89   83  84 1
            90   83  85 2
            91   71  86 1
            92   86  87 1
            93   86  88 2
            94   69  89 1
            95   84  90 1
            96   90  91 1
            97    8  92 1
            98   93  92 1 #Down
            99   93  94 1
            100  94  95 1
            101  95  96 1
            102  96  97 1
            103  97  98 1
            104  93  98 1
            105  97  99 1 #Up
            106  96 100 1 #Up
            107  95 101 1 #Up
            108  94 102 1 #Up
            109  44 103 1
            110  91 104 1
            111 104 105 1
            112 105 106 1
            113 106 107 1
            114 107 108 1
            115 108 109 1
            116 109 110 1
            117 110 111 1
            118 111 112 1
            119 112 113 1
            120 113 114 1
            121 114 115 1
            122 115 116 1
            123 116 117 1
            124 105 118 1
            125 107 119 2
///
ENTRY       D05994                      Drug
NAME        Talizumab (USAN/INN)
FORMULA     C6518H10020N1728O2036S42
EXACT_MASS  146420.1918
MOL_WEIGHT  146510.3874
EFFICACY    Antiallergic, Immunosuppressant, Anti-IgE antibody
COMMENT     Monoclonal antibody
            Treatment to increase the threshold for peanut-induced anaphylaxis from unintended ingestion by those with peanut allergy
TARGET      IgE [KO:K06856]
DBLINKS     CAS: 380610-22-0
            PubChem: 47207652
///
ENTRY       D05995                      Drug
NAME        Talmetacin (USAN/INN)
FORMULA     C27H20ClNO6
EXACT_MASS  489.0979
MOL_WEIGHT  489.9038
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     CAS: 67489-39-8
            PubChem: 47207653
            LigandBox: D05995
            NIKKAJI: J126.248C
ATOM        35
            1   C8y C    18.1300  -20.7200
            2   C8y C    18.1300  -22.1900
            3   C1a C    19.3900  -22.8900
            4   C7a C    20.7200  -20.7200
            5   C1b C    19.3900  -19.9500
            6   C8y C    15.8200  -22.0500
            7   C8y C    15.8200  -20.7200
            8   N4y N    16.9400  -22.7500
            9   C8x C    14.6300  -22.6800
            10  C8x C    14.6300  -20.0200
            11  C5a C    16.9400  -24.0800
            12  C8x C    13.4400  -22.0500
            13  C8y C    13.4400  -20.7200
            14  C8y C    16.1700  -24.5700
            15  O2a O    12.2500  -20.0200
            16  C8x C    14.9800  -23.8000
            17  C8x C    16.1000  -25.9000
            18  C1a C    11.1300  -20.7200
            19  C8x C    13.7900  -24.5000
            20  C8x C    14.9100  -26.5300
            21  C8y C    13.7900  -25.8300
            22  X   Cl   12.6000  -26.3900
            23  O7a O    21.9800  -19.9500
            24  O6a O    20.7200  -22.1900
            25  O5a O    18.2000  -24.7100
            26  C1y C    23.1700  -20.6500
            27  O7x O    23.1700  -22.0500
            28  C7x C    24.3600  -22.7500
            29  C8y C    25.6200  -22.0500
            30  C8y C    25.6200  -20.6500
            31  C8x C    26.8324  -22.7500
            32  C8x C    28.0449  -22.0500
            33  C8x C    28.0449  -20.6500
            34  C8x C    26.8324  -19.9500
            35  O6a O    24.3428  -24.1499
BOND        39
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   13  15 1
            13   14  16 2
            14   14  17 1
            15   15  18 1
            16   16  19 1
            17   17  20 2
            18   19  21 2
            19   21  22 1
            20   12  13 1
            21   20  21 1
            22    4   5 1
            23    4  23 1
            24    5   1 1
            25    4  24 2
            26    1   2 2
            27   11  25 2
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 2
            33   26  30 1
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   30  34 1
            39   28  35 2
///
ENTRY       D05996                      Drug
NAME        Talnetant hydrochloride (USAN)
FORMULA     C25H22N2O2. HCl
EXACT_MASS  418.1448
MOL_WEIGHT  418.9153
EFFICACY    Tachykinin receptor 3 antagonist
COMMENT     Treatment of symptoms associated with bladder dysfunction (SABD), including urinary urgency, frequency and/or urinary incontinence (NK-3 receptor antagonist)
TARGET      TACR3 (NK3R) [HSA:6870] [KO:K04224]
DBLINKS     CAS: 204519-66-4
            PubChem: 47207654
            LigandBox: D05996
ATOM        30
            1   C8x C    36.5400  -28.4900
            2   C8x C    36.5400  -27.0900
            3   C8x C    37.7300  -26.3900
            4   C8y C    38.9900  -27.0900
            5   C8y C    38.9900  -28.4900
            6   C8x C    37.7300  -29.1900
            7   C8y C    40.1800  -26.3900
            8   C8y C    41.3700  -27.0900
            9   C8y C    41.3700  -28.4900
            10  N5x N    40.1800  -29.1900
            11  C5a C    40.1800  -24.9900
            12  C8y C    42.5600  -29.1900
            13  O1a O    42.5600  -26.3900
            14  C8x C    43.7500  -28.4900
            15  C8x C    45.0100  -29.1900
            16  C8x C    45.0100  -30.6600
            17  C8x C    43.8200  -31.3600
            18  C8x C    42.5600  -30.6600
            19  N1b N    41.3700  -24.2900
            20  O5a O    38.9900  -24.2900
            21  C1c C    41.3700  -22.8900
            22  C1b C    40.1800  -22.1900
            23  C1a C    38.9900  -22.8900
            24  C8y C    42.5600  -22.1900
            25  C8x C    42.5600  -20.7900
            26  C8x C    43.8200  -20.0900
            27  C8x C    45.0100  -20.7900
            28  C8x C    45.0100  -22.1900
            29  C8x C    43.8200  -22.8900
            30  X   Cl   49.0700  -26.5300
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    9  12 1
            14    8  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   11  19 1
            22   11  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   21  24 1 #Up
///
ENTRY       D05997                      Drug
NAME        Talopram hydrochloride (USAN)
FORMULA     C20H25NO. HCl
EXACT_MASS  331.1703
MOL_WEIGHT  331.8795
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Potentiator (catecholamine), Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 7013-41-4
            PubChem: 47207655
            LigandBox: D05997
ATOM        23
            1   C1z C    26.5440  -14.9375
            2   C8y C    25.2090  -14.5000
            3   O2x O    27.3778  -13.8063
            4   C1b C    27.9317  -14.9375
            5   C8y C    25.2147  -13.0950
            6   C8x C    24.0078  -15.1997
            7   C1z C    26.5557  -12.6635
            8   C1b C    28.6256  -16.1501
            9   C8x C    24.0078  -12.3954
            10  C8x C    22.7893  -14.4943
            11  C1b C    30.0247  -16.1501
            12  C8x C    22.7893  -13.0950
            13  N1b N    30.7244  -17.3628
            14  C1a C    32.1236  -17.3628
            15  C1a C    27.5456  -11.6736
            16  C1a C    25.5657  -11.6736
            17  C8y C    26.5440  -16.3375
            18  C8x C    25.3332  -17.0365
            19  C8x C    25.3332  -18.4365
            20  C8x C    26.5456  -19.1365
            21  C8x C    27.7564  -18.4375
            22  C8x C    27.7564  -17.0375
            23  X   Cl   32.2700  -14.0700
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14    5   7 1
            15   10  12 1
            16    7  15 1
            17    7  16 1
            18    1  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       D05998                      Drug
NAME        Talosalate (USAN/INN)
FORMULA     C17H12O6
EXACT_MASS  312.0634
MOL_WEIGHT  312.2736
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 66898-60-0
            PubChem: 47207656
            LigandBox: D05998
            NIKKAJI: J19.137J
ATOM        23
            1   C8x C    15.6356  -18.9297
            2   C8x C    15.6356  -20.3313
            3   C8x C    16.8270  -21.0321
            4   C8x C    18.0885  -20.3313
            5   C8y C    18.0885  -18.9297
            6   C8y C    16.8270  -18.2289
            7   O7a O    19.2798  -18.2289
            8   C7a C    20.4712  -18.9297
            9   C1a C    21.6626  -18.2289
            10  O6a O    20.4712  -20.3313
            11  C7a C    16.8270  -16.8272
            12  O6a O    15.6356  -16.1264
            13  O7a O    18.0184  -16.1264
            14  C1y C    18.0184  -14.7248
            15  C8y C    19.1523  -13.9010
            16  C8y C    18.7192  -12.5679
            17  C7x C    17.3176  -12.5679
            18  O7x O    16.8845  -13.9010
            19  O6a O    16.4862  -11.4238
            20  C8x C    20.5233  -14.1924
            21  C8x C    21.4611  -13.1508
            22  C8x C    21.0280  -11.8178
            23  C8x C    19.6571  -11.5263
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
            20   17  19 2
            21   15  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   16  23 2
///
ENTRY       D05999                      Drug
NAME        Talotrexin ammonium (USAN)
FORMULA     C27H27N9O6. NH3
EXACT_MASS  590.235
MOL_WEIGHT  590.5905
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 648420-92-2
            PubChem: 47207657
            LigandBox: D05999
ATOM        43
            1   N5x N     7.0000  -13.4400
            2   C8y C     7.0000  -12.0400
            3   N5x N     8.1900  -11.3400
            4   C8y C     9.4500  -12.0400
            5   C8y C     9.4500  -13.4400
            6   C8y C     8.1900  -14.1400
            7   N5x N    10.6400  -11.3400
            8   C8x C    11.8300  -12.0400
            9   C8y C    11.8300  -13.4400
            10  N5x N    10.6400  -14.1400
            11  N1a N     8.1900  -15.5400
            12  N1a N     5.8100  -11.3400
            13  C1b C    13.0453  -14.1351
            14  N1b N    14.2337  -13.4423
            15  C8y C    15.4301  -14.1265
            16  C8x C    15.3661  -15.5395
            17  C8x C    16.6515  -16.2344
            18  C8y C    17.8610  -15.5292
            19  C8x C    17.8550  -14.1162
            20  C8x C    16.6396  -13.4214
            21  C5a C    19.0727  -16.2220
            22  N1b N    20.2499  -15.5356
            23  O5a O    19.0091  -17.6395
            24  C1c C    21.4521  -16.2231
            25  C1b C    22.6303  -15.5363
            26  C6a C    21.4583  -17.6395
            27  O6a O    22.6977  -18.3481
            28  O6a O    20.2726  -18.3313
            29  C1b C    23.8318  -16.2235
            30  C1b C    25.0104  -15.5366
            31  N1b N    26.2117  -16.2237
            32  C5a C    27.3906  -15.5368
            33  C8y C    28.5916  -16.2239
            34  O5a O    27.3850  -14.1401
            35  C8x C    28.5275  -17.6395
            36  C8x C    29.8128  -18.3344
            37  C8x C    31.0223  -17.6294
            38  C8x C    31.0164  -16.2138
            39  C8y C    29.8011  -15.5189
            40  C6a C    29.7956  -14.1402
            41  O6a O    28.5988  -13.4553
            42  O6a O    31.0235  -13.4247
            43  N0  N    26.1100  -19.8100
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    2  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   24  26 1 #Up
            29   26  27 1
            30   26  28 2
            31   25  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   33  39 1
            43   39  40 1
            44   40  41 2
            45   40  42 1
///
ENTRY       D06000                      Drug
NAME        Talsaclidine fumarate (USAN)
FORMULA     C10H15NO. C4H4O4
EXACT_MASS  281.1263
MOL_WEIGHT  281.3044
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
EFFICACY    Dementia therapeutic agent, Muscarinic acetylcholine receptor M1 agonist
COMMENT     Alzheimer's disease treatment
TARGET      CHRM1 [HSA:1128] [KO:K04129]
INTERACTION  
DBLINKS     CAS: 147025-54-5
            PubChem: 47207658
            LigandBox: D06000
ATOM        20
            1   C6a C    22.3164  -15.3838
            2   C2b C    23.5334  -16.0891
            3   O6a O    21.0997  -16.0891
            4   O6a O    22.3164  -13.9790
            5   C2b C    24.7558  -15.3838
            6   C6a C    25.9726  -16.0891
            7   O6a O    27.1894  -15.3838
            8   O6a O    25.9726  -17.4939
            9   C1x C    10.8055  -18.4124
            10  N1y N    12.2828  -17.5682
            11  C1x C    10.1020  -17.4275
            12  C1x C    12.2828  -16.3019
            13  C1x C    13.7602  -18.3420
            14  C1y C    11.5090  -16.5833
            15  C1x C    11.5090  -15.5984
            16  C1y C    13.0567  -17.2868
            17  O2a O    13.9681  -16.2150
            18  C1b C    15.3580  -16.4694
            19  C3b C    16.2911  -15.3720
            20  C3a C    17.2860  -14.3771
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9     9  11 1
            10   10  12 1
            11   10  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  15 1
            16   14  16 1
            17   16  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 3
///
ENTRY       D06001                      Drug
NAME        Taltobulin (USAN/INN)
FORMULA     C27H43N3O4
EXACT_MASS  473.3254
MOL_WEIGHT  473.648
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 228266-40-8
            PubChem: 47207659
            LigandBox: D06001
ATOM        34
            1   C8x C    10.5700  -16.4500
            2   C8x C    10.5700  -17.8500
            3   C8x C    11.7824  -18.5500
            4   C8x C    12.9949  -17.8500
            5   C8y C    12.9949  -16.4500
            6   C8x C    11.7824  -15.7500
            7   C1d C    14.2260  -15.7390
            8   C1c C    15.4312  -16.4347
            9   C1a C    15.2160  -14.7490
            10  C1a C    13.2361  -14.7490
            11  C5a C    16.6135  -15.7519
            12  N1b N    15.4316  -17.8496
            13  C1a C    16.6205  -18.5359
            14  N1b N    17.8075  -16.4412
            15  O5a O    16.6135  -14.3502
            16  C1c C    18.9954  -15.7552
            17  C5a C    20.1865  -16.4429
            18  N1c N    21.3759  -15.7561
            19  C1d C    18.9955  -13.1602
            20  O5a O    20.1867  -17.8497
            21  C1a C    18.9955  -11.7602
            22  C1a C    20.3700  -13.1602
            23  C1a C    17.5700  -13.1602
            24  C1c C    22.5662  -16.4434
            25  C1a C    21.3760  -14.3502
            26  C2b C    23.7561  -15.7563
            27  C1c C    22.5664  -18.1998
            28  C1a C    23.7591  -18.8884
            29  C1a C    21.3342  -18.9114
            30  C2c C    24.9462  -16.4435
            31  C6a C    26.1361  -15.7564
            32  C1a C    24.9463  -17.8498
            33  O6a O    27.3262  -16.4435
            34  O6a O    26.1362  -14.3502
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    8  11 1
            12    8  12 1 #Up
            13   12  13 1
            14   11  14 1
            15   11  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   16  19 1 #Up
            20   17  20 2
            21   19  21 1
            22   19  22 1
            23   19  23 1
            24   18  24 1
            25   18  25 1
            26   24  26 1
            27   24  27 1 #Down
            28   27  28 1
            29   27  29 1
            30   26  30 2
            31   30  31 1
            32   30  32 1
            33   31  33 1
            34   31  34 2
///
ENTRY       D06002                      Drug
NAME        Tameridone (USAN/INN)
FORMULA     C22H26N6O2
EXACT_MASS  406.2117
MOL_WEIGHT  406.4808
EFFICACY    Sedative (veterinary)
DBLINKS     CAS: 102144-78-5
            PubChem: 47207660
            LigandBox: D06002
ATOM        30
            1   C8y C    17.7800  -23.3800
            2   C8y C    19.1800  -23.3800
            3   C8y C    19.6000  -22.0500
            4   C8x C    18.4800  -21.2100
            5   N4x N    17.3600  -22.0500
            6   C8x C    17.0800  -24.5700
            7   C8x C    17.7800  -25.8300
            8   C8x C    19.1800  -25.8300
            9   C8x C    19.8800  -24.5700
            10  C1x C    20.7900  -19.9500
            11  C1y C    20.7900  -21.3500
            12  C1x C    21.9800  -22.0500
            13  C1x C    23.2400  -21.3500
            14  N1y N    23.2400  -19.9500
            15  C1x C    21.9800  -19.2500
            16  C1b C    24.4300  -19.2500
            17  C1b C    25.6200  -19.9500
            18  N4y N    26.8100  -19.2500
            19  C8x C    27.9567  -20.0532
            20  N5x N    29.0749  -19.2108
            21  C8y C    28.6193  -17.8870
            22  C8y C    27.2195  -17.9112
            23  N4y N    29.2982  -16.6626
            24  C8y C    28.5773  -15.4625
            25  N4y N    27.1776  -15.4867
            26  C8y C    26.4986  -16.7111
            27  O5x O    25.1300  -16.7352
            28  O5x O    29.2489  -14.2512
            29  C1a C    26.4447  -14.2665
            30  C1a C    30.7298  -16.6379
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   11   3 1
            18   16  17 1
            19   16  14 1
            20   17  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   22  26 1
            31   26  27 2
            32   24  28 2
            33   25  29 1
            34   23  30 1
///
ENTRY       D06003                      Drug
NAME        Tanaproget (USAN/INN)
FORMULA     C16H15N3OS
EXACT_MASS  297.0936
MOL_WEIGHT  297.3748
EFFICACY    Contraceptive (oral), Progesterone receptor agonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 304853-42-7
            PubChem: 47207661
            PDB-CCD: T98
            LigandBox: D06003
ATOM        21
            1   C8x C    32.1154  -15.5971
            2   C8y C    32.1154  -17.0025
            3   C8x C    33.3326  -17.7052
            4   C8y C    34.5498  -17.0025
            5   C8y C    34.5498  -15.5971
            6   C8x C    33.3326  -14.8944
            7   C1z C    35.7669  -17.7052
            8   O2x O    36.9840  -17.0025
            9   C2y C    36.9840  -15.5971
            10  N1x N    35.7669  -14.8944
            11  S0  S    38.1862  -14.9029
            12  C1a C    34.7731  -18.6990
            13  C1a C    36.7607  -18.6990
            14  C8y C    30.8983  -17.7052
            15  N4y N    29.7743  -16.9026
            16  C8y C    28.6581  -17.7221
            17  C8x C    29.0924  -19.0370
            18  C8x C    30.4772  -19.0302
            19  C1a C    29.7676  -15.5033
            20  C3b C    27.2955  -17.2868
            21  N3a N    25.9432  -16.9244
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13    7  12 1
            14    7  13 1
            15    2  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 2
            21   15  19 1
            22   16  20 1
            23   20  21 3
///
ENTRY       D06004                      Drug
NAME        Tandamine hydrochloride (USAN)
FORMULA     C18H26N2S. HCl
EXACT_MASS  338.1583
MOL_WEIGHT  338.9384
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
EFFICACY    Antidepressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 58167-78-5
            PubChem: 47207662
            LigandBox: D06004
ATOM        22
            1   C8y C    29.4835  -18.3486
            2   C8y C    30.8847  -18.3486
            3   C8y C    31.3177  -17.0160
            4   N4y N    30.1841  -16.1924
            5   C8y C    29.0506  -17.0160
            6   C8x C    27.6800  -16.7247
            7   C8x C    26.7425  -17.7659
            8   C8x C    27.1754  -19.0985
            9   C8x C    28.5460  -19.3899
            10  C1x C    31.8223  -19.3899
            11  C1x C    33.1928  -19.0985
            12  S2x S    33.6258  -17.7659
            13  C1z C    32.6882  -16.7247
            14  C1b C    30.1841  -14.7757
            15  C1a C    28.9707  -14.0751
            16  C1b C    34.0416  -16.3621
            17  C1b C    35.2607  -17.0676
            18  N1c N    36.4538  -16.3822
            19  C1a C    37.6584  -17.0812
            20  C1a C    36.4567  -14.9976
            21  C1a C    32.6882  -15.3247
            22  X   Cl   37.0495  -19.4002
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  13 1
            16    4  14 1
            17   14  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       D06005                      Drug
NAME        Tandutinib (USAN/INN)
FORMULA     C31H42N6O4
EXACT_MASS  562.3268
MOL_WEIGHT  562.703
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cardiovascular diseases, fibrotic diseases and acute myelogenous leukemia
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFRB [HSA:5159] [KO:K05089]
            KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 387867-13-2
            PubChem: 47207663
            ChEBI: 90237
            LigandBox: D06005
            NIKKAJI: J2.069.102F
ATOM        41
            1   C8y C    19.1800  -15.4700
            2   C8y C    19.1800  -16.8700
            3   C8x C    17.9900  -17.5700
            4   C8y C    16.7300  -16.8700
            5   C8y C    16.7300  -15.4700
            6   C8x C    17.9900  -14.7700
            7   C8y C    15.5400  -17.5700
            8   N5x N    14.3500  -16.8700
            9   C8x C    14.3500  -15.4700
            10  N5x N    15.5400  -14.7700
            11  N1y N    15.5400  -18.9700
            12  O2a O    20.3953  -14.7749
            13  O2a O    20.3953  -17.5651
            14  C1a C    21.5837  -16.8723
            15  C1b C    21.5837  -15.4677
            16  C1b C    22.7801  -14.7835
            17  C1b C    23.9613  -15.4719
            18  N1y N    25.1613  -14.7855
            19  C1x C    26.3408  -15.4729
            20  C1x C    27.5560  -14.7778
            21  C1x C    27.5617  -13.3778
            22  C1x C    26.3822  -12.6905
            23  C1x C    25.0969  -13.3855
            24  C1x C    14.3276  -19.6700
            25  C1x C    14.3276  -21.0700
            26  N1y N    15.5400  -21.7700
            27  C1x C    16.7524  -21.0700
            28  C1x C    16.7524  -19.6700
            29  C5a C    15.5400  -23.1700
            30  O5a O    14.3276  -23.8700
            31  N1b N    16.7524  -23.8700
            32  C8y C    17.9479  -23.1796
            33  C8x C    19.1353  -23.8651
            34  C8x C    20.3477  -23.1650
            35  C8y C    20.3476  -21.7650
            36  C8x C    19.1603  -21.0796
            37  C8x C    17.9479  -21.7796
            38  O2a O    21.5745  -21.0564
            39  C1c C    22.7819  -21.7534
            40  C1a C    23.9631  -21.0712
            41  C1a C    22.7824  -23.1696
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    1  12 1
            14    2  13 1
            15   13  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   11  28 1
            32   26  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   35  38 1
            43   38  39 1
            44   39  40 1
            45   39  41 1
///
ENTRY       D06006                      Drug
NAME        Tape, adhesive (USP)
EFFICACY    Surgical aid
DBLINKS     PubChem: 47207664
///
ENTRY       D06007                      Drug
NAME        Tapentadol (USAN/INN)
FORMULA     C14H23NO
EXACT_MASS  221.178
MOL_WEIGHT  221.3385
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: N02AX06
            Chemical structure group: DG00826
            Product (DG00826): D10199<JP/US>
EFFICACY    Analgesic, Opioid receptor agonist, Noradrenaline reuptake inhibitor
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 175591-23-8
            PubChem: 47207665
            LigandBox: D06007
ATOM        16
            1   C8y C    16.4500  -15.8900
            2   C8x C    16.4500  -17.2900
            3   C8x C    17.6624  -17.9900
            4   C8x C    18.8749  -17.2900
            5   C8y C    18.8749  -15.8900
            6   C8x C    17.6624  -15.1900
            7   O1a O    15.2376  -15.1900
            8   C1c C    20.1060  -15.1790
            9   C1c C    21.3112  -15.8747
            10  C1b C    20.1057  -13.7901
            11  C1b C    22.4935  -15.1919
            12  C1a C    21.3062  -13.0966
            13  N1c N    23.6875  -15.8812
            14  C1a C    21.3116  -17.2896
            15  C1a C    24.8754  -15.1952
            16  C1a C    23.6877  -17.2897
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14    9  14 1 #Down
            15   13  15 1
            16   13  16 1
///
ENTRY       D06008                      Drug
NAME        Tariquidar (USAN/INN)
FORMULA     C38H38N4O6
EXACT_MASS  646.2791
MOL_WEIGHT  646.7315
EFFICACY    Antineoplastic, P-Glycoprotein inhibitor
COMMENT     Adjunct to cytotoxic chemotherapies in oncology
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 206873-63-4
            PubChem: 47207666
            ChEBI: 177609
            PDB-CCD: R1H
            LigandBox: D06008
            NIKKAJI: J1.060.504K
ATOM        48
            1   C8y C    14.9800  -13.8600
            2   C8y C    14.9800  -15.2600
            3   C8x C    16.1924  -15.9600
            4   C8y C    17.4049  -15.2600
            5   C8y C    17.4049  -13.8600
            6   C8x C    16.1924  -13.1600
            7   C1x C    18.6173  -15.9600
            8   N1y N    19.8297  -15.2600
            9   C1x C    19.8297  -13.8600
            10  C1x C    18.6173  -13.1600
            11  O2a O    13.7676  -13.1600
            12  C1a C    12.5721  -13.8504
            13  O2a O    13.7676  -15.9600
            14  C1a C    12.5721  -15.2696
            15  C1b C    21.0273  -15.9515
            16  C1b C    22.2156  -15.2655
            17  C8y C    23.4064  -15.9531
            18  C8x C    23.4064  -17.3598
            19  C8x C    24.6188  -18.0598
            20  C8y C    25.8312  -17.3598
            21  C8x C    25.8312  -15.9532
            22  C8x C    24.6188  -15.2531
            23  N1b N    27.0428  -18.0593
            24  C5a C    28.2377  -17.3693
            25  C8y C    29.4254  -18.0549
            26  O5a O    28.2378  -15.9603
            27  C8x C    29.4255  -19.4598
            28  C8y C    30.6380  -20.1597
            29  C8y C    31.8503  -19.4596
            30  C8x C    31.8502  -18.0547
            31  C8y C    30.6377  -17.3548
            32  O2a O    33.0628  -20.1594
            33  N1b N    30.6377  -15.9602
            34  C5a C    31.8669  -15.2504
            35  C8y C    33.0707  -15.9455
            36  O5a O    31.8667  -13.8601
            37  C8x C    33.0710  -17.3597
            38  N5x N    34.2836  -18.0594
            39  C8y C    35.4959  -17.3592
            40  C8y C    35.4956  -15.9450
            41  C8x C    34.2830  -15.2452
            42  C8x C    36.7084  -18.0589
            43  C8x C    37.9207  -17.3586
            44  C8x C    37.9204  -15.9445
            45  C8x C    36.7079  -15.2447
            46  O2a O    30.6381  -21.5598
            47  C1a C    31.8670  -22.2694
            48  C1a C    34.2577  -19.4692
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   35  41 1
            46   39  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   40  45 1
            51   28  46 1
            52   46  47 1
            53   32  48 1
///
ENTRY       D06009                      Drug
NAME        Tasidotin hydrochloride (USAN)
FORMULA     C32H58N6O5. HCl
EXACT_MASS  642.4235
MOL_WEIGHT  643.3011
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
COMMENT     Treatment of patients with advanced, refractory neoplasms (microtubule stabilizing agent)
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 623174-20-9
            PubChem: 47207667
            LigandBox: D06009
ATOM        44
            1   C1x C    37.9048  -12.6117
            2   C1x C    36.5889  -13.0272
            3   N1y N    36.5789  -14.4041
            4   C1y C    37.8862  -14.8444
            5   C1x C    38.7066  -13.7348
            6   C5a C    35.1930  -15.1326
            7   C5a C    38.3064  -16.1750
            8   N1b N    39.6536  -16.4730
            9   O5a O    37.3747  -17.1926
            10  O5a O    33.9926  -14.4417
            11  C1y C    35.1946  -16.5021
            12  N1y N    34.0727  -17.3126
            13  C1x C    34.5064  -18.6294
            14  C1x C    35.8882  -18.6277
            15  C1x C    36.3137  -17.3131
            16  C5a C    32.9099  -16.6413
            17  C1c C    31.7303  -17.3226
            18  O5a O    32.9098  -15.2631
            19  N1c N    30.5606  -16.6473
            20  C1c C    31.7302  -18.9883
            21  C1a C    30.5563  -19.6663
            22  C1a C    32.9462  -19.6906
            23  C5a C    29.3862  -17.3256
            24  C1a C    30.5604  -15.2631
            25  C1c C    28.2138  -16.6489
            26  O5a O    29.3863  -18.7123
            27  N1b N    27.0408  -17.3264
            28  C5a C    25.8678  -16.6493
            29  C1c C    24.6951  -17.3266
            30  O5a O    25.8675  -15.2632
            31  N1c N    23.5219  -16.6494
            32  C1a C    22.3492  -17.3266
            33  C1a C    23.5216  -15.2632
            34  C1c C    28.2135  -14.6421
            35  C1a C    27.0379  -13.9633
            36  C1a C    29.4280  -13.9408
            37  C1c C    24.6952  -18.7124
            38  C1a C    25.9093  -19.4136
            39  C1a C    23.5193  -19.3914
            40  C1d C    40.8561  -15.7928
            41  C1a C    42.0686  -15.0928
            42  C1a C    41.5682  -17.0392
            43  C1a C    40.1793  -14.6080
            44  X   Cl   40.7115  -19.3048
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     4   7 1 #Up
            8     7   8 1
            9     7   9 2
            10    6  10 2
            11   11   6 1 #Down
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   17  20 1 #Down
            22   20  21 1
            23   20  22 1
            24   19  23 1
            25   19  24 1
            26   23  25 1
            27   23  26 2
            28   25  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   31  32 1
            34   31  33 1
            35   25  34 1 #Up
            36   34  35 1
            37   34  36 1
            38   29  37 1 #Down
            39   37  38 1
            40   37  39 1
            41    8  40 1
            42   40  41 1
            43   40  42 1
            44   40  43 1
///
ENTRY       D06010                      Drug
NAME        Tasosartan (USAN/INN)
FORMULA     C23H21N7O
EXACT_MASS  411.1808
MOL_WEIGHT  411.4591
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
REMARK      ATC code: C09CA05
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 145733-36-4
            PubChem: 47207668
            LigandBox: D06010
ATOM        31
            1   C1b C    25.0600  -22.8200
            2   C8y C    23.8000  -23.5200
            3   C8x C    22.6100  -22.8900
            4   C8x C    21.4200  -23.5900
            5   C8y C    21.4200  -24.9900
            6   C8x C    22.6100  -25.6200
            7   C8x C    23.8000  -24.9200
            8   C8y C    20.1600  -25.6900
            9   C8y C    18.9700  -24.9900
            10  C8x C    17.7800  -25.6900
            11  C8x C    17.7800  -27.0900
            12  C8x C    18.9700  -27.7900
            13  C8x C    20.1600  -27.0900
            14  C8y C    18.9700  -23.5200
            15  N5x N    20.1600  -22.6800
            16  N5x N    19.6700  -21.3500
            17  N5x N    18.2700  -21.3500
            18  N4x N    17.8500  -22.6800
            19  N1y N    26.2666  -23.5300
            20  C5x C    26.2550  -24.9200
            21  C1x C    27.4616  -25.6301
            22  C1x C    28.6798  -24.9402
            23  C8y C    28.6914  -23.5502
            24  C8y C    27.4848  -22.8401
            25  O5x O    25.0330  -25.6120
            26  C8y C    29.9096  -22.8603
            27  N5x N    29.9213  -21.4604
            28  C8y C    28.7147  -20.7503
            29  N5x N    27.4965  -21.4402
            30  C1a C    28.7270  -19.3203
            31  C1a C    31.1142  -23.5693
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   20  25 2
            29   23  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   24  29 2
            34   28  30 1
            35   26  31 1
///
ENTRY       D06011                      Drug
NAME        Tazadolene succinate (USAN)
FORMULA     C16H21N. C4H6O4
EXACT_MASS  345.194
MOL_WEIGHT  345.4327
EFFICACY    Analgesic
DBLINKS     CAS: 87936-82-1
            PubChem: 47207669
            LigandBox: D06011
            NIKKAJI: J453.803J
ATOM        25
            1   C1x C    12.1800  -13.3700
            2   C1x C    12.1800  -14.7700
            3   C1y C    13.3924  -15.4700
            4   C2y C    14.6049  -14.7700
            5   C1x C    14.6049  -13.3700
            6   C1x C    13.3924  -12.6700
            7   C2b C    15.8360  -15.4810
            8   C8y C    17.0412  -14.7853
            9   C8x C    18.2235  -15.4681
            10  C8x C    19.4360  -14.7683
            11  C8x C    19.4362  -13.3683
            12  C8x C    18.2538  -12.6855
            13  C8x C    17.0413  -13.3853
            14  N1y N    13.3924  -16.8698
            15  C1x C    12.3914  -17.8711
            16  C1x C    13.3927  -18.8722
            17  C1x C    14.3938  -17.8709
            18  C6a C    25.8249  -16.3741
            19  C1b C    24.6111  -17.0801
            20  O6a O    27.0446  -17.0801
            21  O6a O    25.8249  -14.9793
            22  C1b C    23.4031  -16.3799
            23  C6a C    22.1951  -17.0859
            24  O6a O    20.9812  -16.3858
            25  O6a O    22.1951  -18.4807
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    3  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   14  17 1
            20   18  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 2
///
ENTRY       D06012                      Drug
NAME        Tazifylline hydrochloride (USAN)
FORMULA     C23H32N6O3S. 2HCl
EXACT_MASS  544.179
MOL_WEIGHT  545.5255
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
EFFICACY    Antihistaminic, H1 receptor antagonist
COMMENT     Xanthine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 79712-53-1
            PubChem: 47207670
            LigandBox: D06012
ATOM        35
            1   C8y C    38.0800  -22.7500
            2   N4y N    38.0800  -21.3500
            3   C8y C    36.8200  -20.6500
            4   C8y C    35.6300  -21.3500
            5   C8y C    35.6300  -22.7500
            6   N4y N    36.8200  -23.4500
            7   N4y N    34.3000  -20.9300
            8   C8x C    33.4600  -22.0500
            9   N5x N    34.3000  -23.2400
            10  O5x O    39.2700  -23.4500
            11  O5x O    36.8200  -19.2500
            12  C1a C    36.8200  -24.9200
            13  C1a C    39.2700  -20.6500
            14  C1b C    34.3000  -19.5300
            15  C1c C    33.0400  -18.8300
            16  C1b C    31.8500  -19.5300
            17  O1a O    33.0400  -17.4300
            18  N1y N    30.6600  -18.8300
            19  C1x C    30.6600  -17.4300
            20  C1x C    29.4700  -16.7300
            21  N1y N    28.2100  -17.4300
            22  C1x C    28.2100  -18.8300
            23  C1x C    29.4700  -19.5300
            24  C1b C    27.0200  -16.7300
            25  C1b C    25.8300  -17.4300
            26  C1b C    24.7100  -16.7300
            27  S2a S    23.5200  -17.4300
            28  C8y C    22.3300  -16.7300
            29  C8x C    22.3300  -15.3300
            30  C8x C    21.0700  -14.6300
            31  C8x C    19.8800  -15.3300
            32  C8x C    19.8800  -16.7300
            33  C8x C    21.0700  -17.4300
            34  X   Cl   27.5800  -23.1700
            35  X   Cl   27.5800  -23.1700
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 2
            12    3  11 2
            13    6  12 1
            14    2  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
BRACKET     1    25.9700  -23.8000   25.9700  -22.1200
            1    28.2800  -22.1200   28.2800  -23.8000
            1  2
  ORIGINAL  1   34
  REPEAT    1   35
///
ENTRY       D06013                      Drug
NAME        Tazofelone (USAN/INN)
FORMULA     C18H27NO2S
EXACT_MASS  321.1763
MOL_WEIGHT  321.4775
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammatory bowel disease
DBLINKS     CAS: 136433-51-7
            PubChem: 47207671
            LigandBox: D06013
ATOM        22
            1   C8y C    30.8753  -14.9245
            2   C8x C    30.8753  -16.3392
            3   C8y C    32.1006  -17.0465
            4   C8x C    33.3256  -16.3392
            5   C8y C    33.3256  -14.9245
            6   C8y C    32.1006  -14.2172
            7   C1d C    29.6503  -14.2172
            8   C1d C    34.5522  -14.2164
            9   C1a C    35.7787  -14.9245
            10  C1a C    34.5522  -12.8025
            11  C1a C    28.4244  -14.9249
            12  C1a C    29.6503  -12.8025
            13  C1b C    32.1006  -18.4612
            14  O1a O    32.1006  -12.9441
            15  C1a C    35.7796  -13.5099
            16  C1a C    28.4233  -13.5099
            17  C1y C    33.3078  -19.1581
            18  C5x C    33.3207  -20.5345
            19  N1x N    34.6341  -20.9501
            20  C1x C    35.4352  -19.8293
            21  S2x S    34.6168  -18.7212
            22  O5x O    32.1797  -21.3772
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   18  22 2
///
ENTRY       D06014                      Drug
NAME        Tazolol hydrochloride (USAN)
FORMULA     C9H16N2O2S. HCl
EXACT_MASS  252.0699
MOL_WEIGHT  252.7615
EFFICACY    Cardiotonic, beta-Adrenergic receptor agonist/antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
DBLINKS     CAS: 38241-39-3
            PubChem: 47207672
            LigandBox: D06014
            NIKKAJI: J365.036G
ATOM        15
            1   X   Cl   21.0999  -20.9455
            2   C1c C    19.3900  -16.8700
            3   C1a C    20.6024  -17.5700
            4   N1b N    18.1776  -17.5700
            5   C1a C    19.3900  -15.4700
            6   C1b C    16.9821  -16.8796
            7   C1c C    15.7947  -17.5651
            8   C1b C    14.6035  -16.8771
            9   O1a O    15.7945  -18.9698
            10  O2a O    13.4140  -17.5638
            11  C8y C    13.4138  -18.9698
            12  S2x S    12.2983  -19.7802
            13  C8x C    12.7244  -21.0916
            14  C8x C    14.1032  -21.0916
            15  N5x N    14.5293  -19.7802
BOND        14
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     4   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   11  15 2
///
ENTRY       D06015                      Drug
NAME        Tazomeline citrate (USAN)
FORMULA     C14H23N3S2. C6H8O7
EXACT_MASS  489.1603
MOL_WEIGHT  489.606
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
EFFICACY    Dementia therapeutic agent, Muscarinic acetylcholine receptor agonist
COMMENT     Alzheimer's disease treatment
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 175615-45-9
            PubChem: 47207673
            LigandBox: D06015
ATOM        32
            1   C1d C    23.1700  -16.0300
            2   C1b C    21.9800  -16.6600
            3   C1b C    24.3600  -16.6600
            4   C6a C    23.8700  -14.7700
            5   O1a O    22.4700  -14.7700
            6   C6a C    20.7900  -16.0300
            7   C6a C    24.3600  -18.0600
            8   O6a O    23.1700  -13.5800
            9   O6a O    25.2700  -14.7700
            10  O6a O    19.5300  -16.7300
            11  O6a O    20.7900  -14.6300
            12  O6a O    25.6200  -18.7600
            13  O6a O    23.1700  -18.7600
            14  N1y N     4.4800  -16.3800
            15  C1x C     4.4800  -17.7800
            16  C1x C     5.6924  -18.4800
            17  C2x C     6.9049  -17.7800
            18  C2y C     6.9049  -16.3800
            19  C1x C     5.6924  -15.6800
            20  C1a C     3.2676  -15.6800
            21  C8y C     8.1360  -15.6690
            22  C8y C     9.2697  -16.4788
            23  N5x N    10.3865  -15.6516
            24  S2x S     9.9448  -14.3339
            25  N5x N     8.5551  -14.3467
            26  S2a S     9.2109  -17.8494
            27  C1b C    10.4131  -18.6141
            28  C1b C    11.6652  -17.9611
            29  C1b C    12.8774  -18.7317
            30  C1b C    14.1089  -18.0893
            31  C1b C    15.2984  -18.8461
            32  C1a C    16.5713  -18.1825
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   14  19 1
            19   14  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   21  25 2
            26   22  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
///
ENTRY       D06016                      Drug
NAME        Tebanicline tosylate (USAN)
FORMULA     C9H11ClN2O. C7H8O3S
EXACT_MASS  370.0754
MOL_WEIGHT  370.8511
EFFICACY    Analgesic, Nicotinic acetylcholine receptor partial agonist
TARGET      CHRNA3/CHRNB4 [HSA:1136 1143] [KO:K04805 K04815]
            CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 198283-74-8
            PubChem: 47207674
            LigandBox: D06016
ATOM        24
            1   C1y C    24.4967  -15.2723
            2   C1x C    24.8637  -16.6281
            3   C1x C    26.2195  -16.2611
            4   N1x N    25.8525  -14.9053
            5   C8y C    18.4268  -13.2027
            6   N5x N    19.6352  -12.5056
            7   X   Cl   17.2242  -12.4999
            8   C8x C    18.4268  -14.6029
            9   C8x C    20.8435  -13.2027
            10  C8x C    19.6352  -15.3000
            11  C8y C    20.8435  -14.6029
            12  O2a O    22.0577  -15.3000
            13  C1b C    23.2943  -14.5820
            14  C8x C    29.3300  -13.7200
            15  C8x C    29.3300  -15.1200
            16  C8y C    30.5424  -15.8200
            17  C8x C    31.7549  -15.1200
            18  C8x C    31.7549  -13.7200
            19  C8y C    30.5424  -13.0200
            20  C1a C    30.5424  -17.2198
            21  S4a S    30.5424  -11.6202
            22  O1d O    30.5424  -10.2202
            23  O1d O    29.1200  -11.6202
            24  O1d O    31.9200  -11.6202
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     5   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   10  11 2
            13   12  13 1
            14    1  13 1 #Up
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   16  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 2
            25   21  24 2
///
ENTRY       D06017                      Drug
NAME        Tebufelone (USAN/INN)
FORMULA     C20H28O2
EXACT_MASS  300.2089
MOL_WEIGHT  300.4351
EFFICACY    Analgesic, Anti-inflammatory
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
            ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 112018-00-5
            PubChem: 47207675
            LigandBox: D06017
            NIKKAJI: J324.823B
ATOM        22
            1   C8y C    25.0241  -16.0432
            2   C8x C    25.0241  -17.4516
            3   C8y C    26.2439  -18.1558
            4   C8x C    27.4635  -17.4516
            5   C8y C    27.4635  -16.0432
            6   C8y C    26.2439  -15.3390
            7   C1d C    23.8045  -15.3390
            8   C1d C    28.6847  -15.3382
            9   C1a C    29.9058  -16.0432
            10  C1a C    28.6847  -13.9306
            11  C1a C    22.5840  -16.0436
            12  C1a C    23.8045  -13.9306
            13  C5a C    26.2439  -19.5642
            14  O1a O    26.2439  -14.0715
            15  C1a C    29.9067  -14.6348
            16  C1a C    22.5829  -14.6348
            17  O5a O    25.0509  -20.2526
            18  C1b C    27.4458  -20.2580
            19  C1b C    28.6659  -19.5538
            20  C1b C    29.8929  -20.2628
            21  C3b C    31.1175  -19.5568
            22  C3a C    32.3416  -20.2650
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 1
            12    7  12 1
            13    3  13 1
            14    6  14 1
            15    8  15 1
            16    7  16 1
            17   13  17 2
            18   13  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3
///
ENTRY       D06018                      Drug
NAME        Tebuquine (USAN/INN)
FORMULA     C26H25Cl2N3O
EXACT_MASS  465.1375
MOL_WEIGHT  466.4022
EFFICACY    Antimalarial
DBLINKS     CAS: 74129-03-6
            PubChem: 47207676
            LigandBox: D06018
            NIKKAJI: J126.290D
ATOM        32
            1   C8y C    14.3500  -26.8800
            2   C8y C    14.3500  -28.2800
            3   N5x N    15.5624  -28.9800
            4   C8x C    16.7749  -28.2800
            5   C8x C    16.7749  -26.8800
            6   C8y C    15.5624  -26.1800
            7   C8x C    13.1376  -26.1800
            8   C8x C    11.9251  -26.8800
            9   C8y C    11.9251  -28.2800
            10  C8x C    13.1376  -28.9800
            11  X   Cl   10.6940  -28.9910
            12  N1b N    15.5624  -24.7802
            13  C8y C    16.7580  -24.0898
            14  C8x C    17.9452  -24.7752
            15  C8y C    19.1576  -24.0753
            16  C8y C    19.1577  -22.6753
            17  C8y C    17.9705  -21.9898
            18  C8x C    16.7581  -22.6898
            19  C8y C    17.9704  -20.5801
            20  C8x C    19.1975  -19.8714
            21  C8x C    19.1972  -18.4714
            22  C8y C    17.9847  -17.7716
            23  C8x C    16.7577  -18.4803
            24  C8x C    16.7579  -19.8803
            25  X   Cl   17.9845  -16.3800
            26  O1a O    20.3846  -21.9667
            27  C1b C    20.3888  -24.7862
            28  N1b N    21.5898  -24.0929
            29  C1d C    22.7743  -24.7768
            30  C1a C    23.9697  -25.4672
            31  C1a C    23.4743  -23.5644
            32  C1a C    22.0743  -25.9893
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13    6  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   17  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   16  26 1
            30   15  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
///
ENTRY       D06019                      Drug
NAME        Tecadenoson (USAN/INN)
FORMULA     C14H19N5O5
EXACT_MASS  337.1386
MOL_WEIGHT  337.3312
EFFICACY    Antiarrhythmic, Adenosine A1 receptor agonist
COMMENT     Adenosine derivative
            Treatment of paroxysmal supraventricular tachycardia and rate control in atrial fibrillation and atrial flutter
TARGET      ADORA1 [HSA:134] [KO:K04265]
DBLINKS     CAS: 204512-90-3
            PubChem: 47207677
            LigandBox: D06019
ATOM        24
            1   C1y C    36.8728  -17.0222
            2   N4y N    30.9503  -16.3535
            3   C8y C    31.9479  -17.1898
            4   C1y C    29.6530  -16.7704
            5   C8x C    31.5558  -15.0017
            6   C8y C    33.2653  -16.3984
            7   N5x N    31.9505  -18.6225
            8   O2x O    28.5084  -15.9193
            9   C1y C    29.2246  -18.0265
            10  N5x N    33.0046  -15.1421
            11  C8y C    34.4652  -17.0640
            12  C8x C    33.2167  -19.3355
            13  C1y C    27.4048  -16.7117
            14  C1y C    27.8334  -18.0265
            15  O1a O    29.6353  -19.3648
            16  N5x N    34.4208  -18.5637
            17  N1b N    35.6457  -16.3483
            18  C1b C    26.0958  -16.3007
            19  O1a O    27.3872  -19.3590
            20  O1a O    24.9808  -17.1402
            21  C1x C    36.8728  -18.4222
            22  C1x C    38.2043  -18.8548
            23  O2x O    39.0272  -17.7222
            24  C1x C    38.2043  -16.5896
BOND        27
            1     2   3 1
            2     4   2 1 #Up
            3     2   5 1
            4     3   6 2
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 2
            11    8  13 1
            12    9  14 1
            13    9  15 1 #Down
            14   11  16 2
            15   11  17 1
            16   13  18 1 #Up
            17   14  19 1 #Down
            18   18  20 1
            19    6  10 1
            20   12  16 1
            21   13  14 1
            22    1  17 1 #Up
            23    1  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27    1  24 1
///
ENTRY       D06020                      Drug
NAME        Tecalcet hydrochloride (USAN);
            Norcalcin (TN)
FORMULA     C18H22ClNO. HCl
EXACT_MASS  339.1157
MOL_WEIGHT  340.2873
EFFICACY    Antihypercalcemia, Antihyperparathyroidism, Calcium sensing receptor allosteric modulator
COMMENT     Treatment of hyperparathyroidism and related disorders, such as hypercalcemia (reduction of PTH secretion through modulation of calcium ion receptors on parathyroid cells)
TARGET      CASR [HSA:846] [KO:K04612]
DBLINKS     CAS: 177172-49-5
            PubChem: 47207678
            LigandBox: D06020
ATOM        22
            1   C8x C     8.8900  -12.8100
            2   C8x C     8.8900  -14.2100
            3   C8x C    10.1024  -14.9100
            4   C8y C    11.3149  -14.2100
            5   C8y C    11.3149  -12.8100
            6   C8x C    10.1024  -12.1100
            7   X   Cl   12.5460  -12.0990
            8   C1b C    12.5460  -14.9210
            9   C1b C    13.7512  -14.2253
            10  C1b C    14.9335  -14.9081
            11  N1b N    16.1275  -14.2188
            12  C1c C    17.3154  -14.9048
            13  C8y C    18.5065  -14.2171
            14  C1a C    17.3155  -16.3098
            15  C8x C    19.6959  -14.9039
            16  C8y C    20.9084  -14.2040
            17  C8x C    20.9085  -12.8040
            18  C8x C    19.7191  -12.1172
            19  C8x C    18.5066  -12.8171
            20  O2a O    22.1395  -14.9150
            21  C1a C    23.3395  -14.2223
            22  X   Cl   22.7500  -17.0100
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1 #Up
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   13  19 1
            21   16  20 1
            22   20  21 1
///
ENTRY       D06021                      Drug
NAME        Tecastemizole (USAN/INN)
FORMULA     C19H21FN4
EXACT_MASS  324.175
MOL_WEIGHT  324.3952
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
EFFICACY    Anti-inflammatory, H1 receptor antagonist
COMMENT     Antihistamine used in the treatment of allergic rhinitis
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 75970-99-9
            PubChem: 47207679
            LigandBox: D06021
ATOM        24
            1   C8y C    12.3200  -17.3600
            2   C8y C    12.3200  -18.7600
            3   N4y N    13.6515  -19.1926
            4   C8y C    14.4744  -18.0600
            5   N5x N    13.6515  -16.9274
            6   C8x C    11.1076  -16.6600
            7   C8x C     9.8951  -17.3600
            8   C8x C     9.8951  -18.7600
            9   C8x C    11.1076  -19.4600
            10  N1b N    15.8900  -18.0600
            11  C1b C    14.0803  -20.5122
            12  C8y C    15.4394  -20.8011
            13  C1y C    16.5900  -16.8476
            14  C1x C    17.9898  -16.8476
            15  C1x C    18.6898  -15.6351
            16  N1x N    17.9898  -14.4227
            17  C1x C    16.5900  -14.4227
            18  C1x C    15.8900  -15.6351
            19  C8x C    15.8716  -22.1312
            20  C8x C    17.2410  -22.4222
            21  C8y C    18.1778  -21.3817
            22  C8x C    17.7456  -20.0517
            23  C8x C    16.3761  -19.7607
            24  X   F    19.5615  -21.6762
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    4  10 1
            12    3  11 1
            13   11  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   12  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   12  23 1
            27   21  24 1
///
ENTRY       D06022                      Drug
NAME        Technetium Tc 99m albumin (USP);
            Technetium (99mTc) human serum albumin
EFFICACY    Radioactive agent
COMMENT     Component of Technetium Tc 99m HSA kit (TN)
DBLINKS     PubChem: 47207680
///
ENTRY       D06023                      Drug
NAME        Technetium Tc 99m albumin aggregated (USP)
REMARK      Product: D06023<US>
EFFICACY    Diagnostic aid (lung imaging), Radioactive agent
COMMENT     Component of Macrotec kit (TN)
DBLINKS     PubChem: 47207681
///
ENTRY       D06024                      Drug
NAME        Technetium Tc 99m albumin colloid (USP)
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Component of Microlite kit (TN)
DBLINKS     PubChem: 47207682
///
ENTRY       D06025                      Drug
NAME        Technetium Tc 99m albumin microaggregated (USAN)
EFFICACY    Diagnostic aid (lung imaging), Radioactive agent
COMMENT     Component of Instant microspheres kit (TN)
DBLINKS     PubChem: 47207683
///
ENTRY       D06026                      Drug
NAME        Technetium Tc 99m antimony trisulfide colloid (USAN)
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 47207684
///
ENTRY       D06027                      Drug
NAME        Technetium Tc 99m apcitide (USP);
            Acutect (TN)
FORMULA     C51H72N17O19S5. TcO. Na. H
EXACT_MASS  1525.2782
MOL_WEIGHT  1526.4482
REMARK      ATC code: V09GA07
EFFICACY    Diagnostic aid (vascular disorders), Radioactive agent
DBLINKS     CAS: 178959-14-3
            PubChem: 47207685
            LigandBox: D06027
ATOM        95
            1   C1x C    35.2870  -19.4456
            2   C5x C    35.2870  -20.8146
            3   O5x O    34.1341  -21.4630
            4   C5x C    43.2847  -21.4630
            5   C1x C    43.2847  -22.8320
            6   N1x N    42.1319  -23.4805
            7   C5x C    40.9791  -22.8320
            8   C1y C    39.8262  -23.4805
            9   O5x O    40.9791  -21.4630
            10  N1x N    38.6734  -22.8320
            11  C5x C    37.5206  -23.4805
            12  C1y C    36.4398  -22.8320
            13  C1b C    35.2870  -23.4805
            14  N1x N    36.4398  -21.4630
            15  O5x O    37.5206  -24.8495
            16  C8y C    35.2870  -24.7774
            17  C8x C    34.1341  -25.4979
            18  C8x C    34.1341  -26.7949
            19  C8y C    35.2870  -27.4433
            20  C8x C    36.4398  -26.7949
            21  C8x C    36.4398  -25.4979
            22  C1y C    42.1319  -19.5176
            23  C5x C    40.9791  -18.8692
            24  N1x N    39.8262  -19.5176
            25  C1y C    38.6734  -18.8692
            26  S2x S    36.4398  -18.7971
            27  C1x C    37.5206  -19.4456
            28  O1a O    35.2870  -28.8844
            29  C5a C    38.6734  -17.4281
            30  N1b N    37.4485  -16.7076
            31  C1b C    36.2236  -17.4281
            32  C5a C    34.9988  -16.7076
            33  N1b N    33.7739  -17.4281
            34  O5x O    40.9791  -17.4281
            35  C1b C    39.8262  -24.9215
            36  S2a S    41.0511  -25.6420
            37  C1b C    42.2760  -24.9215
            38  C1b C    43.5729  -25.6420
            39  C1b C    44.7978  -24.9215
            40  N1a N    46.0227  -25.6420
            41  N1x N    42.1319  -20.9587
            42  C1b C    43.3568  -18.7971
            43  C6a C    43.3568  -17.3561
            44  O5x O    44.5096  -20.6705
            45  O5a O    39.8983  -16.7076
            46  O5a O    34.9988  -15.2666
            47  C1b C    32.5490  -16.7076
            48  C5a C    31.2521  -17.4281
            49  N1b N    30.0272  -16.7076
            50  C1c C    28.8023  -17.4281
            51  C5a C    27.5054  -16.7076
            52  N1b N    26.2805  -17.4281
            53  C1b C    25.0556  -16.7076
            54  O5a O    31.2521  -18.8692
            55  O5a O    27.5054  -15.2666
            56  C5a C    23.8307  -17.4281
            57  N1b N    22.6058  -16.7076
            58  O5a O    23.8307  -18.8692
            59  C1c C    21.3810  -17.4281
            60  C1b C    21.3810  -18.8692
            61  S2a S    22.6779  -19.5897
            62  C1b C    22.6779  -21.0307
            63  N1b N    23.9028  -21.7512
            64  O6a O    44.5817  -16.6356 #-
            65  O6a O    42.1319  -16.6356
            66  C1b C    28.8023  -18.8692
            67  S2a S    30.0272  -19.5897
            68  C1b C    30.0272  -21.0307
            69  N1b N    31.2521  -21.7512
            70  C5a C    31.2521  -23.1923
            71  C1a C    32.4769  -23.9128
            72  O5a O    30.0272  -23.9128
            73  C5a C    23.8307  -23.1923
            74  O5a O    22.6058  -23.9128
            75  C1a C    25.0556  -23.9128
            76  C5a C    20.1561  -16.7076
            77  N1b N    18.2107  -16.7076 #-
            78  O5a O    20.1561  -15.2666
            79  S1a S    18.2107  -19.4456 #-
            80  N1b N    15.4727  -16.7797 #-
            81  C1b C    17.4901  -15.5548
            82  C5a C    16.1212  -15.5548
            83  C1c C    16.1932  -20.6705
            84  C1b C    17.5622  -20.6705
            85  C1b C    14.3199  -17.4281
            86  C5a C    14.3199  -18.7971
            87  N1b N    15.4727  -19.4456 #-
            88  O5a O    15.3779  -14.3202
            89  O5a O    13.0759  -19.5246
            90  C5a C    15.4777  -21.9214
            91  O5a O    14.0320  -21.9274
            92  N1a N    16.1909  -23.1446
            93  Z   Na   31.2521  -10.6552 #+
            94  Z   Tc   16.8871  -18.2556 #3+
            95  O0  O    16.8871  -16.8145
BOND        94
            1    22  23 1
            2    23  24 1
            3    24  25 1
            4     1  26 1
            5    26  27 1
            6    25  27 1
            7     1   2 1
            8    16  17 2
            9    17  18 1
            10   18  19 2
            11   19  20 1
            12   20  21 2
            13   21  16 1
            14    4   5 1
            15    2   3 2
            16    2  14 1
            17    5   6 1
            18    6   7 1
            19    7   8 1
            20    7   9 2
            21    8  10 1
            22   10  11 1
            23   11  12 1
            24   12  13 1
            25   12  14 1
            26   11  15 2
            27   13  16 1
            28   19  28 1
            29   25  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   23  34 2
            35    8  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   22  41 1
            42   41   4 1
            43   22  42 1
            44   42  43 1
            45    4  44 2
            46   29  45 2
            47   32  46 2
            48   33  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   48  54 2
            56   51  55 2
            57   53  56 1
            58   56  57 1
            59   56  58 2
            60   57  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   43  64 1
            66   43  65 2
            67   50  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   70  72 2
            74   63  73 1
            75   73  74 2
            76   73  75 1
            77   59  76 1
            78   76  77 1
            79   76  78 2
            80   83  84 1
            81   84  79 1
            82   87  83 1
            83   80  85 1
            84   85  86 1
            85   77  81 1
            86   81  82 1
            87   82  80 1
            88   86  87 1
            89   82  88 2
            90   86  89 2
            91   83  90 1
            92   90  91 2
            93   90  92 1
            94   94  95 2
///
ENTRY       D06028                      Drug
NAME        Technetium Tc 99m arcitumomab (USP)
REMARK      ATC code: V09IA06
EFFICACY    Diagnostic, Radioactive agent, Anti-CEA antibody
COMMENT     Monoclonal antibody
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
            MUC1 (CD227) [HSA:4582] [KO:K06568]
DBLINKS     PubChem: 47207686
///
ENTRY       D06029                      Drug
NAME        Technetium Tc 99m bicisate (USP)
FORMULA     C12H21N2O4S2. TcO
EXACT_MASS  435.9954
MOL_WEIGHT  436.3417
REMARK      ATC code: V09AA02
EFFICACY    Diagnostic aid (brain imaging), Radioactive agent
COMMENT     Component of Neurolite kit (TN)
DBLINKS     CAS: 121281-41-2
            PubChem: 47207687
            LigandBox: D06029
ATOM        22
            1   S1a S    28.2556  -21.6970 #-
            2   S1a S    30.8873  -21.7053 #-
            3   N1b N    30.9061  -19.0601 #-
            4   C1b C    32.0362  -21.0536
            5   C1c C    32.0427  -19.7319
            6   C1c C    27.1074  -19.7177
            7   C1b C    27.1074  -21.0395
            8   C1b C    30.2352  -17.9074
            9   C1b C    28.9133  -17.9096
            10  N1b N    28.2576  -19.0565
            11  C7a C    25.9824  -19.0672
            12  C7a C    33.2075  -19.0707
            13  O7a O    24.8463  -19.7492
            14  C1b C    23.7013  -19.0882
            15  C1a C    22.5564  -19.7492
            16  O7a O    34.3416  -19.7492
            17  C1b C    35.4866  -19.0882
            18  C1a C    36.6315  -19.7492
            19  O6a O    25.9719  -17.7662
            20  O6a O    33.2224  -17.7663
            21  Z   Tc   29.4287  -20.4102 #3+
            22  O0  O    29.4287  -18.9940
BOND        20
            1     6   7 1
            2     7   1 1
            3    10   6 1
            4     3   8 1
            5     8   9 1
            6     2   4 1
            7     4   5 1
            8     5   3 1
            9     9  10 1
            10    6  11 1 #Up
            11    5  12 1 #Down
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   11  19 2
            19   12  20 2
            20   21  22 2
///
ENTRY       D06030                      Drug
NAME        Technetium Tc 99m depreotide (USP)
FORMULA     C65H93N16O12S2. TcO
EXACT_MASS  1468.5612
MOL_WEIGHT  1469.5695
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: V09IA05
EFFICACY    Radioactive agent
COMMENT     Component of Neo tect kit (TN)
INTERACTION  
DBLINKS     CAS: 174900-52-8
            PubChem: 47207688
ATOM        97
            1   Z   Tc   23.0812  -31.5290 #3+
            2   O0  O    23.0812  -30.1290
            3   C1y C    29.8702  -33.4680
            4   C5x C    29.8702  -34.8117
            5   O5x O    28.7386  -35.4481
            6   C5x C    37.7199  -35.4481
            7   C1y C    37.7199  -36.7918
            8   N1x N    36.5883  -37.4283
            9   C5x C    35.4569  -36.7918
            10  C1y C    34.3254  -37.4283
            11  O5x O    35.4569  -35.4481
            12  N1x N    33.1939  -36.7918
            13  C5x C    32.0625  -37.4283
            14  C1y C    31.0017  -36.7918
            15  C1b C    29.8702  -37.4283
            16  N1x N    31.0017  -35.4481
            17  O5x O    32.0625  -38.7720
            18  C8y C    29.8702  -38.7012
            19  C8x C    28.7386  -39.4084
            20  C8x C    28.7386  -40.6814
            21  C8y C    29.8702  -41.3179
            22  C8x C    31.0017  -40.6814
            23  C8x C    31.0017  -39.4084
            24  C1y C    36.5883  -33.5388
            25  C5x C    35.4569  -32.9023
            26  N1x N    34.3254  -33.5388
            27  C1y C    33.1939  -32.9023
            28  N1y N    31.0017  -32.8315
            29  C5x C    32.0625  -33.4680
            30  O1a O    29.8702  -42.7321
            31  C1b C    33.1939  -28.9125
            32  O5x O    35.4569  -31.4880
            33  C1b C    34.3254  -38.8426
            34  N1x N    36.5883  -34.9530
            35  C1c C    37.7906  -32.8315
            36  O5x O    38.9222  -34.6703
            37  C1b C    38.9222  -37.4991
            38  C1b C    40.1951  -36.7918
            39  C1b C    41.3973  -37.4991
            40  C1b C    42.5994  -36.7918
            41  N1a N    43.8724  -37.4991
            42  C1a C    37.7906  -31.4172
            43  O5x O    32.0625  -34.8825
            44  C1b C    31.9917  -28.2053
            45  S2a S    30.7188  -28.9125
            46  C1b C    29.5166  -28.2053
            47  C5a C    28.3143  -28.9125
            48  N1b N    27.1121  -28.2053
            49  C1a C    31.0017  -31.6293
            50  O5a O    28.3143  -30.3268
            51  C1b C    25.9099  -28.9125
            52  S1a S    24.4955  -32.7313 #-
            53  N1a N    24.4955  -30.1147
            54  N1b N    21.8083  -30.0440 #-
            55  C1c C    23.8591  -28.9125
            56  C5a C    22.5154  -28.9125
            57  C1c C    22.5154  -33.9335
            58  C1b C    23.8591  -33.9335
            59  C1c C    20.6767  -30.7512
            60  C5a C    20.6767  -32.0948
            61  N1b N    21.8083  -32.7313 #-
            62  O5a O    21.8083  -27.7102
            63  C1b C    19.4746  -30.0440
            64  C5a C    21.8083  -35.1358
            65  N1b N    20.3938  -35.1358
            66  C1b C    18.2723  -30.7512
            67  C1b C    16.9994  -30.0440
            68  C1b C    15.7972  -30.7512
            69  N1a N    14.5949  -30.0440
            70  O5a O    22.5154  -36.3379
            71  C1c C    19.1690  -35.8429
            72  C1b C    17.9441  -35.1358
            73  C1b C    16.7192  -35.8429
            74  C1b C    15.4944  -35.1358
            75  C1b C    14.2695  -35.8429
            76  O5a O    19.4519  -32.8020
            77  C5a C    19.1690  -37.2571
            78  O5a O    20.4108  -37.9742
            79  N1a N    17.9612  -37.9546
            80  C8y C    35.4796  -39.5499
            81  C8x C    36.5630  -38.8426
            82  C8y C    35.9163  -40.9161
            83  C8y C    37.2579  -40.9194
            84  N4x N    37.6942  -39.5988
            85  C8x C    35.2091  -42.1409
            86  C8x C    35.9163  -43.3658
            87  C8x C    37.3306  -43.3658
            88  C8x C    38.0378  -42.1409
            89  C1b C    28.6451  -32.7516
            90  C8x C    26.2524  -32.7382
            91  C8y C    27.4447  -33.4356
            92  C8x C    25.0366  -33.4310
            93  C8x C    25.0287  -34.8303
            94  C8x C    26.2210  -35.5277
            95  C8x C    27.4368  -34.8349
            96  N1a N    13.0638  -35.1466
            97  C1a C    39.0123  -33.5302
BOND        100
            1     1   2 2
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5     3  28 1
            6    28  29 1
            7    27  29 1
            8     3   4 1
            9    18  19 2
            10   19  20 1
            11   20  21 2
            12   21  22 1
            13   22  23 2
            14   23  18 1
            15    6   7 1
            16    4   5 2
            17    4  16 1
            18    7   8 1
            19    8   9 1
            20    9  10 1
            21    9  11 2
            22   10  12 1
            23   12  13 1
            24   13  14 1
            25   14  15 1
            26   14  16 1
            27   13  17 2
            28   15  18 1
            29   21  30 1
            30   27  31 1
            31   25  32 2
            32   10  33 1
            33   24  34 1
            34   34   6 1
            35   24  35 1
            36    6  36 2
            37    7  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   35  42 1
            43   29  43 2
            44   31  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   28  49 1
            50   47  50 2
            51   48  51 1
            52   57  58 1
            53   58  52 1
            54   61  57 1
            55   54  59 1
            56   59  60 1
            57   53  55 1
            58   55  56 1
            59   56  54 1
            60   60  61 1
            61   56  62 2
            62   59  63 1
            63   57  64 1
            64   64  65 1
            65   63  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   64  70 2
            70   51  55 1
            71   65  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   60  76 2
            77   71  77 1
            78   77  78 2
            79   77  79 1
            80   33  80 1
            81   80  81 2
            82   80  82 1
            83   82  83 2
            84   83  84 1
            85   84  81 1
            86   82  85 1
            87   85  86 2
            88   86  87 1
            89   87  88 2
            90   88  83 1
            91    3  89 1
            92   90  91 2
            93   89  91 1
            94   90  92 1
            95   92  93 2
            96   93  94 1
            97   94  95 2
            98   91  95 1
            99   75  96 1
            100  35  97 1
///
ENTRY       D06031                      Drug
NAME        Technetium Tc 99m disofenin (USP);
            Hepatolite (TN)
REMARK      ATC code: V09DA01
EFFICACY    Diagnostic aid (hepatobiliary function determination), Radioactive agent
COMMENT     Component of Hepatolite kit (TN)
DBLINKS     PubChem: 47207689
///
ENTRY       D06032                      Drug
NAME        Technetium Tc 99m etidronate (USP)
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Component of Osteoscan kit (TN)
DBLINKS     CAS: 63347-65-9
            PubChem: 47207690
///
ENTRY       D06033                      Drug
NAME        Technetium Tc 99m fanolesomab (USP);
            Leutech (TN)
EFFICACY    Diagnostic aid
COMMENT     Monoclonal antibody
            In vivo diagnostic for imaging sites of infection associated with polymorphonuclear neutrophil (PMN) accumulation
DBLINKS     CAS: 225239-31-6
            PubChem: 47207691
///
ENTRY       D06034                      Drug
NAME        Technetium Tc 99m furifosmin (USAN)
FORMULA     C20H30N2O4. (C12H27O3P)2. Tc. Cl
EXACT_MASS  996.4352
MOL_WEIGHT  997.4519
REMARK      ATC code: V09GA05
EFFICACY    Diagnostic aid (cardiac disease), Radioactive agent
DBLINKS     CAS: 142481-95-6
            PubChem: 47207692
ATOM        60
            1   P1a P    32.3244  -17.2781
            2   C1b C    33.0238  -16.0891
            3   C1b C    30.9256  -17.2781
            4   C1b C    33.0238  -18.4671
            5   C1b C    30.2262  -16.0891
            6   C1b C    30.9256  -14.9002
            7   O2a O    32.3244  -14.9002
            8   C1a C    33.5133  -14.2008
            9   C1b C    34.4226  -16.0891
            10  C1b C    35.6115  -15.3897
            11  O2a O    36.8704  -16.0891
            12  C1a C    38.0594  -15.3897
            13  C1b C    34.4226  -18.4671
            14  C1b C    35.6115  -17.7677
            15  O2a O    36.8704  -18.4671
            16  C1a C    38.0594  -17.7677
            17  X   Cl   38.6400  -24.2900 #-
            18  P1a P    26.1697  -17.3481
            19  C1b C    25.4703  -16.1591
            20  C1b C    27.5685  -17.3481
            21  C1b C    25.4703  -18.5370
            22  C1b C    28.2679  -16.1591
            23  C1b C    27.5685  -14.9701
            24  O2a O    26.1697  -14.9701
            25  C1a C    24.9807  -14.2707
            26  C1b C    24.0715  -16.1591
            27  C1b C    22.8825  -15.4597
            28  O2a O    21.6236  -16.1591
            29  C1a C    20.4346  -15.4597
            30  C1b C    24.0715  -18.5370
            31  C1b C    22.8825  -17.8376
            32  O2a O    21.6236  -18.5370
            33  C1a C    20.4346  -17.8376
            34  C1b C    28.5476  -23.6426
            35  C1b C    29.9464  -23.6426
            36  N2b N    30.6458  -22.4536
            37  N2b N    27.8482  -22.4536
            38  O5x O    26.1697  -20.7052
            39  C5x C    25.1206  -21.6843
            40  C1y C    25.5402  -23.0831 #-
            41  C2b C    26.8691  -23.4328
            42  C2b C    31.6250  -23.4328
            43  C1y C    32.9538  -23.0831 #-
            44  C5x C    33.3735  -21.6843
            45  O5x O    32.3244  -20.7052
            46  C1z C    23.7218  -21.6144
            47  O2x O    23.2322  -22.9432
            48  C1z C    24.3512  -23.8524
            49  C1z C    34.1428  -23.8524
            50  O2x O    35.2618  -22.9432
            51  C1z C    34.7723  -21.6144
            52  C1a C    24.2813  -25.2512
            53  C1a C    25.5402  -24.5518
            54  C1a C    34.2127  -25.2512
            55  C1a C    32.9538  -24.5518
            56  C1a C    22.9525  -20.4254
            57  C1a C    22.3230  -21.7542
            58  C1a C    35.5416  -20.4254
            59  C1a C    36.1711  -21.7542
            60  Z   Tc   28.8400  -19.3900 #3+
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    4  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   18  19 1
            17   18  20 1
            18   18  21 1
            19   20  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   19  26 1
            24   26  27 1
            25   27  28 1
            26   28  29 1
            27   21  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   34  35 1
            32   35  36 1
            33   34  37 1
            34   38  39 2
            35   39  40 1
            36   40  41 1
            37   37  41 2
            38   36  42 2
            39   42  43 1
            40   43  44 1
            41   44  45 2
            42   39  46 1
            43   46  47 1
            44   47  48 1
            45   40  48 1
            46   43  49 1
            47   49  50 1
            48   50  51 1
            49   44  51 1
            50   48  52 1
            51   48  53 1
            52   49  54 1
            53   49  55 1
            54   46  56 1
            55   46  57 1
            56   51  58 1
            57   51  59 1
///
ENTRY       D06035                      Drug
NAME        Technetium Tc 99m gluceptate (USP)
REMARK      ATC code: V09CA04
EFFICACY    Radioactive agent
COMMENT     Component of Glucoscan kit (TN)
DBLINKS     PubChem: 47207693
///
ENTRY       D06036                      Drug
NAME        Technetium Tc 99m lidofenin (USP)
REMARK      ATC code: V09DA03
EFFICACY    Radioactive agent
COMMENT     Component of Technescan HIDA kit (TN)
DBLINKS     PubChem: 47207694
///
ENTRY       D06037                      Drug
NAME        Technetium Tc 99m mebrofenin (USP)
REMARK      ATC code: V09DA04
            Product: D06037<US>
EFFICACY    Radioactive agent
COMMENT     Component of Choletec kit (TN)
DBLINKS     PubChem: 47207695
///
ENTRY       D06038                      Drug
NAME        Technetium Tc 99m medronate disodium (USAN)
REMARK      ATC code: V09BA02
            Chemical structure group: DG01190
            Product (DG01190): D02029<JP/US>
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207696
///
ENTRY       D06039                      Drug
NAME        Technetium Tc 99m mertiatide (USP)
FORMULA     C8H8N3O5S. TcO. 2Na
EXACT_MASS  418.8992
MOL_WEIGHT  419.1164
REMARK      ATC code: V09CA03
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
COMMENT     Component of Technescan MAG3 kit (TN)
DBLINKS     CAS: 125224-05-7
            PubChem: 47207697
            LigandBox: D06039
ATOM        21
            1   N1b N    30.5542  -32.6933 #-
            2   S1a S    33.2631  -32.7018 #-
            3   N1b N    33.2825  -29.9791 #-
            4   C1b C    34.4457  -32.0310
            5   C5a C    34.4524  -30.6706
            6   C1b C    29.3724  -30.6559
            7   C5a C    29.3724  -32.0165
            8   C1b C    32.5919  -28.7926
            9   C5a C    31.2312  -28.7948
            10  N1b N    30.5563  -29.9754 #-
            11  C1b C    30.5542  -34.1344
            12  C6a C    29.3239  -34.8449
            13  O6a O    28.1044  -34.1409 #-
            14  O6a O    29.3238  -36.2987
            15  O5a O    28.0986  -32.7545
            16  O5a O    30.5108  -27.5555
            17  O5a O    35.7156  -29.9538
            18  Z   Tc   31.7617  -31.3688 #3+
            19  O0  O    31.7617  -29.9110
            20  Z   Na   33.3894  -34.7139 #+
            21  Z   Na   35.6300  -34.7900 #+
BOND        17
            1     6   7 1
            2     7   1 1
            3    10   6 1
            4     3   8 1
            5     8   9 1
            6     2   4 1
            7     4   5 1
            8     5   3 1
            9     9  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  15 2
            15    9  16 2
            16    5  17 2
            17   18  19 2
///
ENTRY       D06040                      Drug
NAME        Technetium Tc 99m nitridocade (USAN);
            Cisnoet (TN)
FORMULA     (C5H10NOS2)2. TcN
EXACT_MASS  440.9501
MOL_WEIGHT  441.4509
EFFICACY    Diagnostic (coronary artery disease)
COMMENT     For in-vivo diagnosis of coronary artery disease
DBLINKS     CAS: 131608-78-1
            PubChem: 47207698
            LigandBox: D06040
ATOM        20
            1   Z   Tc   14.3500   -9.3800 #2+
            2   N3a N    14.3500  -11.6200
            3   C1a C     6.6500  -10.2900
            4   C1b C     7.8400  -10.9900
            5   O2a O     9.1000  -10.2900
            6   N1c N    10.2900  -10.9900
            7   C2c C    11.4800  -10.2900
            8   S1a S    12.7400  -10.9900 #-
            9   C1b C    10.2900  -12.3900
            10  C1a C     9.1000  -13.0900
            11  S0  S    11.4800   -8.8900
            12  C1a C    19.7833   -3.3557
            13  C1b C    19.8167   -4.7359
            14  O2a O    18.5925   -5.4968
            15  N1c N    18.6259   -6.8771
            16  C2c C    17.4357   -7.5768
            17  S1a S    17.4351   -9.0182 #-
            18  C1b C    19.8494   -7.5575
            19  C1a C    21.0395   -6.8577
            20  S0  S    16.2122   -6.8964
BOND        17
            1     1   2 3
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     6   9 1
            8     9  10 1
            9     7  11 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   15  18 1
            16   18  19 1
            17   16  20 2
///
ENTRY       D06041                      Drug
NAME        Technetium Tc 99m oxidronate (USP);
            Tecnescan hdp (TN)
REMARK      ATC code: V09BA01
            Product: D06041<US>
EFFICACY    Diagnostic aid (skeletal imaging), Radioactive agent
DBLINKS     PubChem: 47207699
///
ENTRY       D06042                      Drug
NAME        Technetium Tc 99m pentetate (USP);
            Human serum albumin diethylenetriamine pentaacetic acid technetium (99mTc)
FORMULA     C14H18N3O10. Tc. Na
EXACT_MASS  509.9952
MOL_WEIGHT  510.2028
REMARK      Therapeutic category: 4300
            ATC code: V09GA04
            Chemical structure group: DG01192
            Product (DG01192): D08762<JP> D06042<JP/US> D08759<JP>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Component of DTPA kit (TN)
DBLINKS     CAS: 65454-61-7
            PubChem: 47207700
            LigandBox: D06042
ATOM        29
            1   Z   Tc   32.6283  -18.9047
            2   C6a C    30.5733  -15.5302
            3   C1b C    29.3608  -16.5100
            4   O6a O    30.5736  -14.1401
            5   O6a O    31.7633  -16.3002 #-
            6   C1b C    36.3273  -16.7300
            7   C6a C    34.7649  -15.5400
            8   O6a O    33.6224  -16.3100 #-
            9   O6a O    34.7649  -14.1402
            10  N1c N    29.8451  -17.7800
            11  C1b C    28.8651  -18.6900
            12  C1b C    28.8651  -20.1124
            13  C1b C    31.5000  -23.0300
            14  N1c N    32.7124  -22.3300
            15  O6a O    30.2876  -20.4400 #-
            16  C6a C    30.2876  -22.3300
            17  C1b C    33.9249  -23.0300
            18  C1b C    35.1373  -22.3300
            19  N1c N    35.1373  -20.4400
            20  C1b C    36.3497  -19.7400
            21  C6a C    36.3497  -18.3400
            22  O6a O    35.1373  -17.6400 #-
            23  O6a O    29.0752  -23.0300
            24  O6a O    37.5424  -17.6400
            25  C1b C    28.6076  -17.0800
            26  C6a C    27.3951  -17.7800
            27  O6a O    26.1827  -17.0800 #-
            28  O6a O    27.3951  -19.1798
            29  Z   Na   39.0600  -22.8200 #+
BOND        26
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     6   7 1
            5     7   8 1
            6     7   9 2
            7    10  11 1
            8    11  12 1
            9    13  14 1
            10   15  16 1
            11   13  16 1
            12   14  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   16  23 2
            19   21  24 2
            20   12  14 1
            21    6  19 1
            22    3  10 1
            23   10  25 1
            24   25  26 1
            25   26  27 1
            26   26  28 2
///
ENTRY       D06043                      Drug
NAME        Technetium Tc 99m pentetate calcium trisodium (USAN)
REMARK      ATC code: V09CA01 V09EA01
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207701
///
ENTRY       D06044                      Drug
NAME        Technetium Tc 99m (pyro- and trimeta-) phosphates (USP);
            Pyrolite (TN)
EFFICACY    Radioactive agent
DBLINKS     PubChem: 47207702
///
ENTRY       D06045                      Drug
NAME        Technetium Tc 99m pyrophosphate (USP);
            Technetium (99mTc) pyrophosphate
REMARK      ATC code: V09BA03
            Chemical structure group: DG01191
            Product (DG01191): D06045<US> D08765<JP>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Component of Technescan PYP kit (TN), Phosphotec (TN), Techne pyrohosphate kit (TN)
DBLINKS     PubChem: 47207703
///
ENTRY       D06046                      Drug
NAME        Technetium Tc 99m red blood cells (USP)
REMARK      Product: D06046<US>
EFFICACY    Diagnostic aid (blood pool imaging), Radioactive agent
COMMENT     Component of UltraTag RBC kit (TN)
DBLINKS     PubChem: 47207704
///
ENTRY       D06047                      Drug
NAME        Technetium Tc 99m siboroxime (USAN)
FORMULA     TcCl. (C4H7N2O2)2. C4H6N2O2. C4H9. B
EXACT_MASS  546.0993
MOL_WEIGHT  546.6083
EFFICACY    Diagnostic aid (brain imaging), Radioactive agent
DBLINKS     CAS: 106417-28-1
            PubChem: 47207705
            LigandBox: D06047
ATOM        31
            1   N2b N    29.9349  -17.2900
            2   C2c C    29.9349  -15.8900
            3   C2c C    28.7224  -15.1900
            4   C1a C    31.1473  -15.1900
            5   C1a C    28.7224  -13.7900
            6   N2b N    27.5100  -15.8900
            7   O1b O    26.2976  -15.1900 #-
            8   O1b O    34.5800  -20.7900 #-
            9   X   Cl   26.2500  -16.7300 #-
            10  Z   Tc   27.3000  -18.2700 #3+
            11  C1a C    34.0035  -24.5126 #-
            12  C1c C    35.2324  -23.8000
            13  C1a C    36.4449  -24.5000
            14  C1a C    35.2311  -22.4002
            15  C1a C    22.7024  -19.9500
            16  C2c C    23.9149  -19.2500
            17  C2c C    23.9149  -17.8500
            18  C1a C    22.7024  -17.1500
            19  N2b N    25.1273  -17.1500
            20  N2b N    25.1274  -19.9500
            21  O1b O    25.1274  -21.3500
            22  O1b O    26.5300  -24.2900 #-
            23  C1a C    28.6049  -22.8900
            24  C2c C    28.6049  -21.4900
            25  N2b N    27.3924  -20.7900
            26  C1a C    31.0297  -21.4900
            27  C2c C    29.8173  -20.7900
            28  N2b N    29.8173  -19.3900
            29  O1b O    31.0298  -18.6900
            30  O1b O    27.7900  -25.6900 #-
            31  Z   B    31.7100  -24.0800 #3+
BOND        25
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     6   7 1
            7     1   8 1
            8     9  10 1
            9    11  12 1
            10   12  13 1
            11   12  14 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   17  19 2
            16   16  20 2
            17   20  21 1
            18   19  22 1
            19   23  24 1
            20   24  25 2
            21   26  27 1
            22   24  27 1
            23   27  28 2
            24   28  29 1
            25   25  30 1
///
ENTRY       D06048                      Drug
NAME        Technetium Tc 99m sulfur colloid (USP);
            Technetium Tc-99M sulfur colloid (TN)
REMARK      ATC code: V09DB05
            Product: D06048<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 47207706
///
ENTRY       D06049                      Drug
NAME        Technetium Tc 99m teboroxime (USAN)
FORMULA     (C6H9N2O2)2. C6H8N2O2. Tc. Cl. CH3. B
EXACT_MASS  582.0993
MOL_WEIGHT  582.6404
REMARK      ATC code: V09GA03
EFFICACY    Diagnostic aid (radiopaque medium, cardiac perfusion)
COMMENT     Component of Cardiotec kit (TN)
DBLINKS     CAS: 104716-22-5
            PubChem: 47207707
            LigandBox: D06049
ATOM        34
            1   N2b N    30.7749  -32.6200
            2   C2y C    30.7749  -31.2200
            3   C2y C    29.5624  -30.5200
            4   C1x C    31.9873  -30.5200
            5   C1x C    29.5624  -29.1200
            6   N2b N    28.3500  -31.2200
            7   O1b O    27.1376  -30.5200 #-
            8   O1b O    35.4200  -36.1200 #-
            9   C1x C    31.9873  -29.1200
            10  C1x C    30.7748  -28.4200
            11  Z   Tc   28.1400  -33.6000 #3+
            12  C1x C    29.4449  -38.2200
            13  C2y C    29.4449  -36.8200
            14  N2b N    28.2324  -36.1200
            15  C1x C    31.8697  -36.8200
            16  C2y C    30.6573  -36.1200
            17  N2b N    30.6573  -34.7200
            18  O1b O    32.0098  -35.0000
            19  O1b O    28.6300  -41.0200 #-
            20  C1x C    30.6574  -38.9200
            21  C1x C    31.8698  -38.2200
            22  C1x C    23.5424  -35.2800
            23  C2y C    24.7549  -34.5800
            24  C2y C    24.7549  -33.1800
            25  C1x C    23.5424  -32.4800
            26  N2b N    25.9673  -32.4800
            27  N2b N    25.9674  -35.2800
            28  O1b O    25.9674  -36.6800
            29  O1b O    27.3700  -39.6200 #-
            30  C1x C    22.3300  -33.1800
            31  C1x C    22.3300  -34.5800
            32  Z   B    32.9000  -40.3200 #3+
            33  C0  C    35.7617  -42.6886 #-
            34  X   Cl   26.8800  -32.1300 #-
BOND        30
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     6   7 1
            7     1   8 1
            8     4   9 1
            9     9  10 1
            10   10   5 1
            11   12  13 1
            12   13  14 2
            13   15  16 1
            14   13  16 1
            15   16  17 2
            16   17  18 1
            17   14  19 1
            18   12  20 1
            19   20  21 1
            20   21  15 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   24  26 2
            25   23  27 2
            26   27  28 1
            27   26  29 1
            28   25  30 1
            29   30  31 1
            30   22  31 1
///
ENTRY       D06050                      Drug
NAME        Technetium Tc 99m tetrofosmin (USP);
            Technetium (99mTc) tetrofosmin;
            Tetrofosmin 99mTc-complex
REMARK      Therapeutic category: 4300
            ATC code: V09GA02
            Product: D06050<JP/US>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Component of Myoview kit (TN)
DBLINKS     CAS: 127455-27-0
            PubChem: 47207708
///
ENTRY       D06051                      Drug
NAME        Teclozan (USAN/INN);
            Falmonox (TN)
FORMULA     C20H28Cl4N2O4
EXACT_MASS  500.0803
MOL_WEIGHT  502.2593
REMARK      ATC code: P01AC04
EFFICACY    Amebicide
COMMENT     Dichloroacetamide derivative
DBLINKS     CAS: 5560-78-1
            PubChem: 47207709
            LigandBox: D06051
            NIKKAJI: J7.995B
ATOM        30
            1   C8x C    25.8213  -18.4363
            2   C8y C    25.8213  -19.8463
            3   C8x C    27.0423  -20.5513
            4   C8x C    28.2634  -19.8463
            5   C8y C    28.2634  -18.4363
            6   C8x C    27.0423  -17.7313
            7   C1b C    24.6002  -20.5513
            8   C1b C    29.5033  -17.7203
            9   N1c N    30.7171  -18.4209
            10  N1c N    23.3962  -19.8560
            11  C1b C    22.2003  -20.5464
            12  C1b C    21.0006  -19.8535
            13  O2a O    19.8026  -20.5450
            14  C1b C    18.6041  -19.8528
            15  C1a C    17.4055  -20.5447
            16  C1b C    31.9078  -17.7332
            17  C5a C    30.7175  -19.8459
            18  C1c C    31.9149  -20.5371
            19  O5a O    29.4728  -20.5653
            20  X   Cl   33.1066  -19.8487
            21  X   Cl   31.9154  -21.9610
            22  C1b C    33.1104  -18.4275
            23  O2a O    34.3067  -17.7366
            24  C1b C    35.5063  -18.4292
            25  C1a C    36.7042  -17.7375
            26  C5a C    23.3960  -18.4801
            27  C1c C    22.1715  -17.7732
            28  O5a O    24.5963  -17.7868
            29  X   Cl   20.9702  -18.4671
            30  X   Cl   22.1714  -16.3801
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 1
            17    9  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   18  21 1
            22   16  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   10  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   27  30 1
///
ENTRY       D06052                      Drug
NAME        Tecogalan sodium (USAN)
EFFICACY    Antineoplastic (adjunct), Angiogenesis inhibitor
DBLINKS     CAS: 134633-29-7
            PubChem: 47207710
///
ENTRY       D06053                      Drug
NAME        Teduglutide (USAN/INN);
            Teduglutide (genetical recombination) (JAN);
            Gattex (TN);
            Revestive (TN)
FORMULA     C164H252N44O55S
EXACT_MASS  3749.7995
MOL_WEIGHT  3752.0825
SEQUENCE    His Gly Asp Gly Ser Phe Ser Asp Glu Met Asn Thr Ile Leu Asp Asn
            Leu Ala Ala Arg Asp Phe Ile Asn Trp Leu Ile Gln Thr Lys Ile Thr
            Asp
  TYPE      Peptide
REMARK      Therapeutic category: 2499
            ATC code: A16AX08
            Product: D06053<JP/US>
EFFICACY    Mucosal growth promotor, Glucagon-like peptide 2 receptor agonist
  DISEASE   Short bowel syndrome [DS:H01469]
COMMENT     GLP-2 [HSA:9340] [KO:K04582] analog
            Treatment of intestinal diseases characterized by chemical or surgical damage of the intestinal epithelium such as Short Bowel Syndrome (SBS) or damage to the intestinal epithelium due to disease
TARGET      GLP2R [HSA:9340] [KO:K04582]
DBLINKS     CAS: 197922-42-2
            PubChem: 47207711
            ChEBI: 72305
///
ENTRY       D06054                      Drug
NAME        Tefibazumab (USAN/INN);
            Aurexis (TN)
FORMULA     C6548H10122N1730O2034S44
EXACT_MASS  146942.9505
MOL_WEIGHT  147033.6629
EFFICACY    Antibacterial, Cell adhesion molecule inhibitor
COMMENT     Monoclonal antibody
            Treatment of Staphylococcus aureus infections
TARGET      clumping factor A [KO:K14201]
DBLINKS     CAS: 521079-87-8
            PubChem: 47207712
///
ENTRY       D06055                      Drug
NAME        Teflurane (USAN/INN)
FORMULA     C2HBrF4
EXACT_MASS  179.9198
MOL_WEIGHT  180.927
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02028  Inhalational anaesthetics
                DG01994  Halogenated hydrocarbons
EFFICACY    Anesthetic (inhalation)
INTERACTION  
DBLINKS     CAS: 124-72-1
            PubChem: 47207713
            LigandBox: D06055
            NIKKAJI: J5.549B
ATOM        7
            1   X   F    20.3000  -14.2800
            2   C1d C    21.7000  -14.2800
            3   C1c C    23.1000  -14.2800
            4   X   F    21.7000  -12.8800
            5   X   F    21.7000  -15.6800
            6   X   Br   23.8000  -15.4924
            7   X   F    23.8000  -13.0676
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
///
ENTRY       D06056                      Drug
NAME        Tegaserod (USAN/INN)
FORMULA     C16H23N5O
EXACT_MASS  301.1903
MOL_WEIGHT  301.3867
CLASS       Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: A06AX06
            Chemical structure group: DG00081
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of gastrointestinal motility disorders
TARGET      HTR4 [HSA:3360] [KO:K04160]
METABOLISM  Enzyme: UGT [KO:K00699]
DBLINKS     CAS: 145158-71-0
            PubChem: 47207714
            ChEBI: 51043
            LigandBox: D06056
ATOM        22
            1   C8y C    23.6768  -13.7990
            2   C8y C    21.4018  -13.7990
            3   C8x C    23.6768  -15.1130
            4   C8y C    21.4018  -15.1130
            5   C8x C    20.2614  -13.1449
            6   N4x N    22.5363  -15.7671
            7   C8x C    20.2614  -15.7729
            8   C8y C    19.1385  -13.7990
            9   C8x C    19.1385  -15.1130
            10  C2b C    24.9088  -13.1163
            11  N2b N    26.1115  -13.8107
            12  N1b N    27.3141  -13.1163
            13  C2c C    28.5166  -13.8107
            14  N1b N    29.7193  -13.1163
            15  C1b C    30.9219  -13.8107
            16  C1b C    32.1244  -13.1163
            17  C1b C    33.3271  -13.8107
            18  C1b C    34.5296  -13.1163
            19  N2a N    28.5166  -15.1993
            20  C1a C    35.7382  -13.8141
            21  O2a O    17.9288  -13.1034
            22  C1a C    16.7330  -13.7969
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     4   6 1
            10    8   9 1
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  19 2
            21   18  20 1
            22    8  21 1
            23   21  22 1
///
ENTRY       D06057                      Drug
NAME        Telavancin hydrochloride (USAN);
            Vibativ (TN)
  ABBR      TLV
FORMULA     C80H106Cl2N11O27P. HCl
EXACT_MASS  1789.6141
MOL_WEIGHT  1792.0958
CLASS       Antibacterial
             DG01580  Glycopeptide antibiotic
REMARK      ATC code: J01XA03
            Product: D06057<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      peptidoglycan (D-Ala-D-Ala)
INTERACTION  
DBLINKS     CAS: 560130-42-9
            PubChem: 47207715
            ChEBI: 71226
ATOM        122
            1   C8y C    23.8700  -27.0200
            2   C8y C    22.7500  -27.7200
            3   C8y C    25.0600  -27.7200
            4   O2a O    23.8700  -25.6900
            5   C8x C    22.7500  -29.0500
            6   O2x O    21.6300  -27.0200
            7   C8x C    25.0600  -29.0500
            8   O2x O    26.2500  -27.0900
            9   C1y C    24.9900  -23.8700
            10  C8y C    23.8700  -29.7500
            11  C8y C    20.3700  -27.7200
            12  C8y C    27.4400  -27.7200
            13  C1y C    24.9900  -22.5400
            14  O2x O    26.1800  -24.5700
            15  C1y C    23.8700  -31.1500
            16  C8y C    20.3700  -29.0500
            17  C8x C    19.2500  -27.0200
            18  C8y C    28.6300  -27.0900
            19  C8x C    27.4400  -29.1200
            20  O2a O    23.4500  -20.7900
            21  C1y C    26.1800  -21.8400
            22  C1y C    27.3700  -23.8700
            23  C5x C    22.8200  -31.8500
            24  N1x N    25.0600  -31.8500
            25  C8x C    19.1800  -29.7500
            26  X   Cl   21.5600  -29.7500
            27  C8x C    18.0600  -27.7200
            28  C8x C    29.8200  -27.7200
            29  X   Cl   28.6300  -25.6900
            30  C8x C    28.6300  -29.8200
            31  C1y C    25.1300  -18.8300
            32  C1y C    27.3700  -22.4700
            33  O1a O    26.1800  -20.4400
            34  C1b C    28.5600  -24.5700
            35  N1x N    21.6300  -31.1500
            36  O5x O    22.8200  -33.1800
            37  C5x C    26.2500  -31.1500
            38  C8y C    18.0600  -29.0500
            39  C8y C    29.8200  -29.1200
            40  C1x C    25.1300  -17.5000
            41  O2x O    26.3200  -19.4600
            42  O1a O    28.5600  -21.8400
            43  O1a O    29.9600  -24.5700
            44  C1y C    20.4400  -31.8500
            45  C1y C    27.4400  -31.8500
            46  O5x O    26.2500  -29.8200
            47  C1y C    16.8700  -29.7500
            48  C1y C    31.0100  -29.8200
            49  C1z C    26.3200  -16.8000
            50  C1y C    27.5100  -18.9000
            51  C8y C    20.4400  -33.1800
            52  C5x C    19.2500  -31.1500
            53  N1x N    28.6300  -31.1500
            54  C1b C    26.2500  -32.5500
            55  C1y C    16.8700  -31.0800
            56  O1a O    15.6800  -29.0500
            57  C1y C    31.0100  -31.1500
            58  O1a O    32.2000  -29.1200
            59  C1y C    27.5100  -17.5000
            60  C1a C    25.3400  -15.8200
            61  N1b N    27.3000  -15.8900
            62  C1a C    28.7000  -19.4600
            63  C8x C    19.2500  -33.8800
            64  C8x C    21.6300  -33.8800
            65  N1x N    18.0600  -31.7800
            66  O5x O    18.2700  -30.2400
            67  C5x C    29.8200  -31.8500
            68  C5a C    26.2500  -33.8800
            69  C5x C    15.6800  -31.7800
            70  N1b N    32.1300  -31.8500
            71  O1a O    28.7000  -16.8700
            72  C8y C    19.2500  -35.2100
            73  C8x C    21.6300  -35.2100
            74  O5x O    29.8200  -33.2500
            75  N1a N    27.4400  -34.5800
            76  O5a O    25.0600  -34.5800
            77  N1x N    15.6800  -33.1800
            78  O5x O    14.4900  -31.0800
            79  C5a C    33.3200  -31.2200
            80  C8y C    18.0600  -35.9100
            81  C8y C    20.4400  -35.9100
            82  C1y C    16.8700  -33.8100
            83  C1c C    34.5100  -31.8500
            84  O5a O    33.3200  -29.8200
            85  C8y C    16.8700  -35.2100
            86  C8y C    18.0600  -37.2400
            87  O1a O    20.4400  -37.2400
            88  C6a C    14.5600  -35.1400
            89  C1b C    34.5100  -33.2500
            90  N1b N    35.7000  -31.2200
            91  C8x C    15.6800  -35.9100
            92  C8y C    16.8700  -37.8700
            93  O1a O    19.2500  -37.8700
            94  O6a O    13.2300  -35.1400
            95  O6a O    14.5600  -36.4700
            96  C1c C    33.3200  -33.9500
            97  C1a C    36.8900  -31.9200
            98  C8y C    15.6800  -37.2400
            99  C1a C    31.7100  -33.8800
            100 C1a C    33.3200  -35.2800
            101 O1a O    14.4900  -37.8700
            102 C1b C    27.6500  -14.5600
            103 C1b C    16.8700  -39.2700
            104 N1b N    18.0600  -39.9700
            105 C1b C    19.3200  -39.2700
            106 P1b P    20.5100  -39.9700
            107 O1c O    21.7000  -39.2700
            108 O1c O    20.5100  -41.3700
            109 O1c O    21.7000  -40.6700
            110 C1b C    28.8400  -13.8600
            111 N1b N    30.1000  -14.5600
            112 C1b C    31.2900  -13.8600
            113 C1b C    32.4800  -14.5600
            114 C1b C    33.7400  -13.8600
            115 C1b C    34.9300  -14.5600
            116 C1b C    36.1200  -13.8600
            117 C1b C    37.3800  -14.5600
            118 C1b C    38.5700  -13.8600
            119 C1b C    39.7600  -14.5600
            120 C1b C    41.0200  -13.8600
            121 C1a C    42.1400  -14.5600
            122 X   Cl   34.7900  -25.9000
BOND        130
            1    16  25 2
            2    16  26 1
            3    17  27 1
            4    18  28 2
            5    18  29 1
            6    19  30 1
            7    31  20 1 #Up
            8    21  32 1
            9    21  33 1 #Up
            10   22  34 1 #Up
            11   23  35 1
            12   23  36 2
            13   24  37 1
            14   25  38 1
            15   28  39 1
            16   31  40 1
            17   31  41 1
            18   32  42 1 #Down
            19   34  43 1
            20   44  35 1 #Down
            21   37  45 1
            22   37  46 2
            23   38  47 1
            24   39  48 1
            25   40  49 1
            26   41  50 1
            27   44  51 1
            28   44  52 1
            29   45  53 1
            30   45  54 1 #Up
            31   47  55 1
            32   47  56 1 #Down
            33   48  57 1
            34   48  58 1 #Up
            35   49  59 1
            36   49  60 1 #Up
            37   49  61 1 #Down
            38   50  62 1 #Down
            39   51  63 1
            40   51  64 2
            41   52  65 1
            42   52  66 2
            43   53  67 1
            44   54  68 1
            45   55  69 1
            46   57  70 1 #Up
            47   59  71 1 #Down
            48   63  72 2
            49   64  73 1
            50   67  74 2
            51   68  75 1
            52   68  76 2
            53   69  77 1
            54   69  78 2
            55   70  79 1
            56   72  80 1
            57   72  81 1
            58   77  82 1
            59   79  83 1
            60   79  84 2
            61   80  85 2
            62   80  86 1
            63   81  87 1
            64   82  88 1 #Down
            65   83  89 1
            66   83  90 1 #Down
            67   85  91 1
            68   86  92 2
            69   86  93 1
            70   88  94 1
            71   88  95 2
            72   89  96 1
            73   90  97 1
            74   91  98 2
            75   96  99 1
            76   96 100 1
            77   98 101 1
            78    7  10 2
            79   22  32 1
            80   27  38 2
            81   30  39 2
            82   50  59 1
            83   55  65 1 #Down
            84   57  67 1
            85   73  81 2
            86   82  85 1
            87   92  98 1
            88    1   2 1
            89    1   3 2
            90    1   4 1
            91    2   5 2
            92    2   6 1
            93    3   7 1
            94    3   8 1
            95    9   4 1 #Up
            96    5  10 1
            97    6  11 1
            98   61 102 1
            99    8  12 1
            100   9  13 1
            101   9  14 1
            102  10  15 1
            103  11  16 1
            104  11  17 2
            105  12  18 1
            106  12  19 2
            107  13  20 1 #Down
            108  13  21 1
            109  14  22 1
            110  15  23 1
            111  15  24 1 #Up
            112  92 103 1
            113 103 104 1
            114 104 105 1
            115 105 106 1
            116 106 107 1
            117 106 108 2
            118 106 109 1
            119 102 110 1
            120 110 111 1
            121 111 112 1
            122 112 113 1
            123 113 114 1
            124 114 115 1
            125 115 116 1
            126 116 117 1
            127 117 118 1
            128 118 119 1
            129 119 120 1
            130 120 121 1
///
ENTRY       D06058                      Drug
NAME        Telbermin (USAN/INN)
FORMULA     C1612H2568N500O498S44
EXACT_MASS  38305.8703
MOL_WEIGHT  38331.5495
SEQUENCE    APMAEGGGQN HHEVVKFMDV YQRSYCHPIE TLVDIFQEYP DEIEYIFKPS CVPLMRCGGC
            CNDEGLECVP TEESNITMQI MRIKPHQGQH IGEMSFLQHN KCECRPKKDR ARQENPCGPC
            SERRKHLFVQ DPQTCKCSCK NTDSRCKARQ LELNERTCRC DKPRR
            (Disulfide bridge: 26-68, 57-102, 61-104, 117-135, 120-137, 139-158, 146-160, 51-60')
  TYPE      Peptide
EFFICACY    Anti-ulcerative (foot)
COMMENT     Angiogenesis, vascular reactivity (recombinant human endothelial growth factor)
DBLINKS     CAS: 205887-54-3
            PubChem: 47207716
///
ENTRY       D06059                      Drug
NAME        Teloxantrone hydrochloride (USAN)
FORMULA     C21H25N5O4. 2HCl. H2O
EXACT_MASS  501.1546
MOL_WEIGHT  502.3915
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     anthraquinone derivative - anthrapyrazole
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 132937-88-3
            PubChem: 47207717
            LigandBox: D06059
ATOM        33
            1   C8x C    23.4500  -17.1500
            2   C8x C    23.4500  -18.5500
            3   C8y C    24.6624  -19.2500
            4   C8y C    25.8749  -18.5500
            5   C8y C    25.8749  -17.1500
            6   C8y C    24.6624  -16.4500
            7   C5x C    27.0873  -19.2500
            8   C8y C    28.2997  -18.5500
            9   C8y C    28.2997  -17.1500
            10  C8y C    27.0873  -16.4500
            11  C8y C    29.5122  -19.2500
            12  C8x C    30.7246  -18.5500
            13  C8x C    30.7246  -17.1500
            14  C8y C    29.5122  -16.4500
            15  N4y N    29.5122  -15.0500
            16  N5x N    27.0873  -15.0500
            17  O5x O    27.0873  -20.6500
            18  O1a O    24.6624  -15.0502
            19  O1a O    24.6624  -20.6498
            20  N1b N    29.5122  -20.6497
            21  C1b C    30.7408  -14.3302
            22  C1b C    31.9637  -15.0321
            23  N1b N    33.1514  -14.3422
            24  C1b C    34.3503  -15.0301
            25  C1b C    35.5497  -14.3332
            26  O1a O    36.7426  -15.0176
            27  C1b C    30.7454  -21.3620
            28  C1b C    31.9514  -20.6658
            29  N1b N    33.1334  -21.3484
            30  C1a C    34.3275  -20.6589
            31  X   Cl   39.2000  -17.9200
            32  O0  O    39.6900  -20.0200
            33  X   Cl   39.2000  -17.9200
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   14  15 1
            18   15  16 1
            19   16  10 2
            20    7  17 2
            21    6  18 1
            22    3  19 1
            23   11  20 1
            24   15  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   20  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
BRACKET     1    37.7300  -18.8300   37.7300  -16.9400
            1    40.0400  -16.9400   40.0400  -18.8300
            1  2
  ORIGINAL  1   31
  REPEAT    1   33
///
ENTRY       D06060                      Drug
NAME        Teludipine hydrochloride (USAN)
FORMULA     C28H38N2O6. HCl
EXACT_MASS  534.2497
MOL_WEIGHT  535.0721
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
INTERACTION  
DBLINKS     CAS: 108700-03-4
            PubChem: 47207718
            LigandBox: D06060
ATOM        37
            1   C8x C    22.4495  -21.4769
            2   C8x C    22.4495  -22.8818
            3   C8x C    23.6662  -23.5843
            4   C8x C    24.8829  -22.8818
            5   C8y C    24.8829  -21.4769
            6   C8y C    23.6662  -20.7744
            7   C2b C    26.1184  -20.7634
            8   C2b C    27.3278  -21.4615
            9   C7a C    28.5143  -20.7763
            10  O7a O    29.7125  -21.4681
            11  C1d C    30.9046  -20.7797
            12  O6a O    28.5143  -19.3697
            13  C1a C    32.0998  -21.4698
            14  C1a C    30.9047  -19.3697
            15  C1a C    32.1043  -20.0868
            16  C1y C    23.6929  -18.4522
            17  C2y C    24.9222  -17.7426
            18  C2y C    24.9223  -16.3377
            19  N1x N    23.7056  -15.6351
            20  C2y C    22.4764  -16.3447
            21  C2y C    22.4762  -17.7497
            22  C7a C    26.1279  -18.4391
            23  O7a O    27.3165  -17.7530
            24  O6a O    26.1279  -19.8567
            25  C1b C    28.5133  -18.4443
            26  C1a C    29.7064  -17.7557
            27  C7a C    21.2363  -18.4657
            28  O7a O    20.0247  -17.7663
            29  O6a O    21.2366  -19.8569
            30  C1b C    18.8392  -18.4509
            31  C1a C    17.6406  -17.7588
            32  C1a C    21.2365  -15.6284
            33  C1b C    26.1221  -15.6451
            34  N1c N    26.1223  -14.2375
            35  C1a C    27.3208  -13.5456
            36  C1a C    24.8873  -13.5242
            37  X   Cl   32.7782  -15.1587
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   11  13 1
            14   11  14 1
            15   11  15 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   16  21 1
            22   17  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   25  26 1
            27   21  27 1
            28   27  28 1
            29   27  29 2
            30   28  30 1
            31   30  31 1
            32   20  32 1
            33   18  33 1
            34   33  34 1
            35   34  35 1
            36   34  36 1
            37    6  16 1
///
ENTRY       D06061                      Drug
NAME        Tematropium methylsulfate (USAN);
            Tematropium metilsulfate (INN)
FORMULA     C20H28NO4. CH3SO4
EXACT_MASS  457.177
MOL_WEIGHT  457.5377
EFFICACY    Antiasthmatic, Muscarinic acetylcholine receptor antagonist
COMMENT     Atropine [CPD:C01479] derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 113932-41-5
            PubChem: 47207719
            ChEBI: 140113
            LigandBox: D06061
            NIKKAJI: J561.980G J562.000G
ATOM        31
            1   C8x C    39.0276  -19.5354
            2   C8x C    40.3670  -19.5058
            3   C8x C    41.0507  -18.4001
            4   C8x C    40.3952  -17.2319
            5   C8x C    39.0558  -17.2154
            6   C8y C    38.3720  -18.3672
            7   C1c C    37.0324  -18.3631
            8   C7a C    36.3665  -17.2009
            9   O7a O    37.0400  -16.0430
            10  C7a C    36.3589  -19.5208
            11  O6a O    37.0250  -20.6831
            12  O7a O    35.0195  -19.5167
            13  C1y C    33.8634  -18.8463
            14  C1x C    32.8444  -17.3069
            15  C1x C    32.8444  -18.3594
            16  C1y C    31.3607  -17.3069
            17  C1y C    31.2880  -18.3594
            18  N2y N    30.5040  -16.3663 #+
            19  C1x C    30.3137  -17.9171
            20  C1x C    29.7707  -19.0424
            21  C1a C    31.7954  -15.0666
            22  C1a C    29.3473  -15.6950
            23  O6a O    34.9766  -17.2009
            24  C1b C    36.3515  -14.8415
            25  C1a C    37.0448  -13.6499
            26  S4a S    25.2478  -17.6782
            27  O2a O    23.8951  -17.7424
            28  O1d O    25.2361  -18.9382
            29  O1d O    26.6177  -17.6782 #-
            30  C1a C    23.1610  -16.6673
            31  O1d O    25.2478  -16.2883
BOND        32
            1    13  15 1
            2    14  16 1
            3    15  17 1
            4    16  18 1
            5    16  19 1
            6    17  20 1
            7    17  18 1
            8    19  20 1
            9     2   3 1
            10   18  21 1
            11    7  10 1
            12   18  22 1
            13    3   4 2
            14   10  11 2
            15    4   5 1
            16   10  12 1
            17    5   6 2
            18    6   1 1
            19    7   6 1
            20    7   8 1
            21    1   2 2
            22   13  12 1
            23    8   9 1
            24   13  14 1
            25    8  23 2
            26    9  24 1
            27   24  25 1
            28   26  27 1
            29   26  28 2
            30   26  29 1
            31   27  30 1
            32   26  31 2
///
ENTRY       D06062                      Drug
NAME        Temefos (USAN/INN)
FORMULA     C16H20O6P2S3
EXACT_MASS  465.9897
MOL_WEIGHT  466.4689
REMARK      Same as: C18809
EFFICACY    Ectoparasiticide (veterinary), Acetylcholinesterase inhibitor
COMMENT     Organophosphorous, Phosphorothioate
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 3383-96-8
            PubChem: 47207720
            ChEBI: 38954
            LigandBox: D06062
            NIKKAJI: J4.517I
ATOM        27
            1   C8x C    11.4100  -18.6200
            2   C8y C    11.4100  -20.0200
            3   C8x C    12.6224  -20.7200
            4   C8x C    13.8349  -20.0200
            5   C8y C    13.8349  -18.6200
            6   C8x C    12.6224  -17.9200
            7   S2a S    15.0660  -17.9090
            8   C8y C    16.2712  -18.6047
            9   C8x C    16.2716  -20.0196
            10  C8x C    17.4842  -20.7193
            11  C8y C    18.6965  -20.0189
            12  C8x C    18.6960  -18.6039
            13  C8x C    17.4834  -17.9043
            14  O2b O    10.1976  -20.7200
            15  O2b O    19.9047  -20.7160
            16  P1a P     9.0021  -20.0296
            17  O2b O     7.7896  -19.3296
            18  S0  S     9.7129  -18.7979
            19  O2b O     8.3135  -21.2227
            20  P1a P    21.0966  -20.0273
            21  O2b O    22.2390  -19.2573
            22  O2b O    21.8275  -21.1974
            23  S0  S    20.3443  -18.8228
            24  C1a C     6.5668  -20.0358
            25  C1a C     6.9301  -21.2228
            26  C1a C    23.5110  -19.8784
            27  C1a C    23.2386  -21.2182
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 1
            21   15  20 1
            22   20  21 1
            23   20  22 1
            24   20  23 2
            25   17  24 1
            26   19  25 1
            27   21  26 1
            28   22  27 1
///
ENTRY       D06063                      Drug
NAME        Temelastine (USAN/INN)
FORMULA     C21H24BrN5O
EXACT_MASS  441.1164
MOL_WEIGHT  442.3522
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
EFFICACY    Antihistaminic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 86181-42-2
            PubChem: 47207721
            ChEBI: 180882
            LigandBox: D06063
            NIKKAJI: J23.727B
ATOM        28
            1   C8x C     8.0500  -13.5100
            2   C8y C     8.0500  -14.9100
            3   C8x C     9.2624  -15.6100
            4   C8y C    10.4749  -14.9100
            5   C8y C    10.4749  -13.5100
            6   N5x N     9.2624  -12.8100
            7   X   Br    6.8376  -15.6100
            8   C1a C    11.7060  -15.6210
            9   C1b C    11.7060  -12.7990
            10  C1b C    12.9112  -13.4947
            11  C1b C    14.0935  -12.8119
            12  C1b C    15.2875  -13.5012
            13  N1b N    16.4754  -12.8152
            14  C8y C    17.6665  -13.5029
            15  N4x N    17.6666  -14.9097
            16  C8y C    18.8791  -15.6097
            17  C8y C    20.0915  -14.9096
            18  C8x C    20.0914  -13.5027
            19  N5x N    18.8789  -12.8028
            20  O5x O    18.8792  -17.0098
            21  C1b C    21.3030  -15.6090
            22  C8y C    22.4976  -14.9190
            23  C8x C    23.6855  -15.6047
            24  C8x C    24.8979  -14.9046
            25  C8y C    24.8977  -13.5046
            26  N5x N    23.7098  -12.8189
            27  C8x C    22.4975  -13.5190
            28  C1a C    26.1243  -12.7960
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21   16  20 2
            22   17  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
///
ENTRY       D06064                      Drug
NAME        Temocillin (USAN)
FORMULA     C16H18N2O7S2
EXACT_MASS  414.0555
MOL_WEIGHT  414.4533
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA17
            Chemical structure group: DG00531
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 66148-78-5
            PubChem: 47207722
            ChEBI: 51817
            LigandBox: D06064
            NIKKAJI: J21.367E
ATOM        27
            1   C1z C    36.8364   -6.6394
            2   C5x C    36.8364   -8.0278
            3   N1y N    38.2248   -8.0278
            4   C1y C    38.2248   -6.6394
            5   C1y C    39.5439   -8.4442
            6   C1z C    40.3767   -7.3336
            7   S2x S    39.5439   -6.2229
            8   C1a C    41.3486   -8.3055
            9   C1a C    41.3486   -6.3617
            10  C6a C    40.0297   -9.8327
            11  O6a O    41.4180   -9.8327
            12  O6a O    39.1966  -10.9435
            13  N1b N    35.6563   -5.9451
            14  C5a C    34.4761   -6.6394
            15  O5x O    35.6563   -8.7220
            16  O5a O    34.4761   -8.0278
            17  C1c C    33.2266   -5.9451
            18  C6a C    32.0122   -6.6732
            19  C8y C    33.2730   -4.5177
            20  O6a O    30.7680   -5.9820
            21  O6a O    31.9656   -8.0795
            22  C8x C    34.4109   -3.6617
            23  C8x C    33.9484   -2.3150
            24  S2x S    32.5247   -2.3387
            25  C8x C    32.1072   -3.7000
            26  O2a O    36.8364   -4.8194
            27  C1a C    38.0320   -4.1292
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
            28    1  26 1 #Down
            29   26  27 1
///
ENTRY       D06065                      Drug
NAME        Temodox (USAN)
FORMULA     C12H12N2O5
EXACT_MASS  264.0746
MOL_WEIGHT  264.2341
EFFICACY    Antibacterial, Growth stimulant (veterinary)
DBLINKS     CAS: 34499-96-2
            PubChem: 47207723
            LigandBox: D06065
            NIKKAJI: J17.849G
ATOM        19
            1   C8x C    16.3800  -15.1200
            2   C8x C    16.3800  -16.5200
            3   C8x C    15.1900  -17.2200
            4   C8y C    13.9300  -16.5200
            5   C8y C    13.9300  -15.1200
            6   C8x C    15.1900  -14.4200
            7   N5y N    12.7400  -17.2200 #+
            8   C8y C    11.5500  -16.5200
            9   C8y C    11.5500  -15.1200
            10  N5y N    12.7400  -14.4200 #+
            11  C7a C    10.3347  -14.4249
            12  C1a C    10.3347  -17.2151
            13  O3a O    12.7400  -13.0200 #-
            14  O3a O    12.7400  -18.6200 #-
            15  O7a O     9.1463  -15.1177
            16  O6a O    10.3289  -13.0203
            17  C1b C     7.9499  -14.4335
            18  C1b C     6.7687  -15.1219
            19  O1a O     5.5687  -14.4355
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    8  12 1
            14   10  13 1
            15    7  14 1
            16   11  15 1
            17   11  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
///
ENTRY       D06066                      Drug
NAME        Temoporfin (USAN/INN)
FORMULA     C44H32N4O4
EXACT_MASS  680.2424
MOL_WEIGHT  680.7493
REMARK      Same as: C11730
            ATC code: L01XD05
EFFICACY    Antineoplastic, Photosensitizer
INTERACTION  
DBLINKS     CAS: 122341-38-2
            PubChem: 47207724
            ChEBI: 9437
            LigandBox: D06066
ATOM        52
            1   N4x N    26.2897  -19.1387
            2   N5x N    23.8360  -19.1387
            3   N5x N    26.3598  -16.7552
            4   N4x N    23.9061  -16.6851
            5   C8y C    26.2897  -20.5409
            6   C8y C    27.8320  -19.1387
            7   C8y C    23.8360  -20.5409
            8   C8y C    22.3638  -19.1387
            9   C8y C    27.7619  -16.7552
            10  C8y C    26.3598  -15.2830
            11  C8y C    23.9061  -15.2830
            12  C8y C    22.5040  -16.6851
            13  C8y C    25.0278  -21.3120
            14  C8x C    27.6217  -21.3120
            15  C8y C    28.3929  -17.9470
            16  C8x C    28.5331  -20.4006
            17  C1x C    22.5741  -21.2419
            18  C8y C    21.7329  -17.9470
            19  C1x C    21.6627  -20.3305
            20  C8x C    28.4630  -15.5634
            21  C8y C    25.0979  -14.5819
            22  C8x C    27.5516  -14.5819
            23  C8x C    22.6442  -14.5819
            24  C8x C    21.6627  -15.5634
            25  C8y C    25.0278  -22.7141
            26  C8y C    25.0979  -13.1798
            27  C8x C    26.2897  -12.4787
            28  C8x C    26.2897  -11.0766
            29  C8x C    25.0979  -10.3756
            30  C8y C    23.8360  -11.0766
            31  C8x C    23.8360  -12.4787
            32  C8x C    23.8360  -23.4152
            33  C8x C    23.8360  -24.8173
            34  C8x C    25.0278  -25.5183
            35  C8y C    26.2897  -24.8173
            36  C8x C    26.2897  -23.4152
            37  O1a O    22.6442  -10.3756
            38  O1a O    27.4815  -25.5183
            39  C8y C    20.3329  -17.9470
            40  C8x C    19.6134  -16.6999
            41  C8x C    18.2134  -16.6995
            42  C8x C    17.5130  -17.9117
            43  C8y C    18.2325  -19.1588
            44  C8x C    19.6325  -19.1592
            45  O1a O    17.5152  -20.4011
            46  C8y C    29.7929  -17.9470
            47  C8x C    30.4880  -19.1504
            48  C8x C    31.8880  -19.1501
            49  C8x C    32.5877  -17.9375
            50  C8y C    31.8926  -16.7341
            51  C8x C    30.4926  -16.7344
            52  O1a O    32.6007  -15.5066
BOND        60
            1    23  24 1
            2    13  25 1
            3     1   5 1
            4     1   6 1
            5    21  26 1
            6     2   7 2
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    4  12 1
            12   26  27 2
            13   27  28 1
            14   28  29 2
            15   29  30 1
            16   30  31 2
            17   31  26 1
            18    5  13 2
            19    5  14 1
            20    6  15 2
            21    6  16 1
            22    7  17 1
            23    8  18 2
            24    8  19 1
            25    9  20 1
            26   10  21 2
            27   10  22 1
            28   25  32 2
            29   32  33 1
            30   33  34 2
            31   34  35 1
            32   35  36 2
            33   36  25 1
            34   11  23 2
            35   12  24 2
            36    7  13 1
            37    9  15 1
            38   11  21 1
            39   12  18 1
            40   30  37 1
            41   14  16 2
            42   17  19 1
            43   35  38 1
            44   20  22 2
            45   18  39 1
            46   39  40 2
            47   40  41 1
            48   41  42 2
            49   42  43 1
            50   43  44 2
            51   39  44 1
            52   43  45 1
            53   15  46 1
            54   46  47 2
            55   47  48 1
            56   48  49 2
            57   49  50 1
            58   50  51 2
            59   46  51 1
            60   50  52 1
///
ENTRY       D06067                      Drug
NAME        Temozolomide (JAN/USAN/INN);
            Temodal (TN);
            Temodar (TN)
FORMULA     C6H6N6O2
EXACT_MASS  194.0552
MOL_WEIGHT  194.1508
CLASS       Antineoplastic
             DG01677  Alkylating agent
REMARK      Therapeutic category: 4219
            ATC code: L01AX03
            Product: D06067<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Glioblastoma [DS:H00042]
            Anaplastic astrocytoma [DS:H00042]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 85622-93-1
            PubChem: 47207725
            ChEBI: 72564
            LigandBox: D06067
            NIKKAJI: J171.234I
ATOM        14
            1   N5x N    15.4700  -20.9300
            2   N4y N    15.4700  -22.3300
            3   C8y C    16.6824  -23.0300
            4   N4y N    17.8949  -22.3300
            5   C8y C    17.8949  -20.9300
            6   N5x N    16.6824  -20.2300
            7   C8x C    19.2264  -22.7626
            8   N5x N    20.0493  -21.6300
            9   C8y C    19.2264  -20.4974
            10  O5x O    16.6824  -24.4298
            11  C1a C    14.2576  -23.0300
            12  C5a C    19.6575  -19.1706
            13  O5a O    21.0369  -18.8774
            14  N1a N    18.7311  -18.1415
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    3  10 2
            12    2  11 1
            13    9  12 1
            14   12  13 2
            15   12  14 1
///
ENTRY       D06068                      Drug
NAME        Temsirolimus (JAN/USAN/INN);
            Torisel (TN)
FORMULA     C56H87NO16
EXACT_MASS  1029.6025
MOL_WEIGHT  1030.2871
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C15182
            Therapeutic category: 4291
            ATC code: L01EG01
            Product: D06068<JP/US>
EFFICACY    Antineoplastic, mTOR inhibitor
  DISEASE   Renal cell carcinoma [DS:H00021]
TARGET      MTOR [HSA:2475] [KO:K07203]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 162635-04-3
            PubChem: 47207726
            ChEBI: 79699
            PDB-CCD: A4I
            LigandBox: D06068
            NIKKAJI: J1.737.432J
ATOM        73
            1   N1y N    25.2563  -25.8222
            2   C1y C    26.4455  -25.1227
            3   C5a C    25.2563  -27.2213
            4   C1x C    23.9971  -25.1227
            5   C7a C    27.6347  -25.8222
            6   C1x C    26.4455  -23.7236
            7   C5a C    23.9971  -27.9209
            8   O5a O    26.4455  -27.9209
            9   C1x C    23.9971  -23.7236
            10  O7a O    28.8239  -25.1227
            11  O6a O    27.6347  -26.9415
            12  C1x C    25.2563  -22.9541
            13  C1z C    23.9971  -29.3199
            14  O5a O    22.8079  -27.1514
            15  C1c C    30.0831  -25.8222
            16  O2x O    25.1863  -30.0194
            17  C1y C    22.7379  -30.0194
            18  O1a O    23.7172  -30.7190
            19  C1c C    31.2724  -25.1227
            20  C1b C    30.0831  -27.2213
            21  C1y C    25.1863  -31.4186
            22  C1x C    22.7379  -31.3486
            23  C1a C    21.5487  -29.2499
            24  C1b C    32.5315  -25.8222
            25  C1a C    31.2724  -23.7236
            26  C5a C    31.2724  -27.9209
            27  C1b C    26.3755  -32.1181
            28  C1x C    23.9971  -32.1181
            29  C1y C    33.7208  -25.1227
            30  C1c C    31.2724  -29.3199
            31  O5a O    32.5315  -27.1514
            32  C1c C    26.3755  -33.5172
            33  C1x C    34.9100  -25.8222
            34  C1x C    33.7208  -23.7236
            35  C2b C    32.5315  -30.0194
            36  C1a C    30.0831  -30.0194
            37  C2c C    27.5647  -34.2167
            38  O2a O    25.1863  -34.2167
            39  C1y C    36.0992  -25.1227
            40  C1x C    34.9100  -23.0240
            41  C2c C    32.5315  -31.3486
            42  C2b C    27.5647  -35.6159
            43  C1a C    28.8239  -33.5172
            44  C1a C    25.1863  -35.6159
            45  C1y C    36.0992  -23.7236
            46  O2a O    37.3584  -25.8222
            47  C1c C    33.7208  -32.0481
            48  C1a C    31.2724  -32.0481
            49  C2b C    28.7540  -36.3154
            50  O7a O    37.3584  -22.9541
            51  C1c C    33.7208  -33.4472
            52  O1a O    34.9100  -31.3486
            53  C2b C    28.7540  -37.7144
            54  C5a C    34.9100  -34.1468
            55  O2a O    32.4616  -34.1468
            56  C2b C    30.0132  -38.4140
            57  C1c C    34.9100  -35.5459
            58  O5a O    36.0992  -33.4472
            59  C1a C    32.4616  -35.5459
            60  C2b C    31.2024  -37.7144
            61  C1b C    33.7208  -36.2454
            62  C1a C    36.0992  -36.2454
            63  C1c C    32.6015  -37.7144
            64  C1a C    32.9513  -39.0436
            65  C7a C    38.6070  -23.6341
            66  C1d C    39.8135  -22.8965
            67  C1a C    37.3584  -27.2222
            68  O6a O    38.6421  -25.0600
            69  C1b C    41.0531  -23.5713
            70  C1b C    39.7781  -21.4910
            71  C1a C    41.0228  -21.8771
            72  O1a O    42.2151  -22.8609
            73  O1a O    40.9597  -20.7684
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   47  51 1
            51   47  52 1 #Up
            52   49  53 2
            53   51  54 1
            54   51  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 1 #Down
            62   60  63 1
            63   63  64 1 #Down
            64    9  12 1
            65   22  28 1
            66   40  45 1
            67   61  63 1
            68   50  65 1
            69   65  66 1
            70   46  67 1
            71   65  68 2
            72   66  69 1
            73   66  70 1
            74   66  71 1
            75   69  72 1
            76   70  73 1
///
ENTRY       D06069                      Drug
NAME        Temurtide (USAN/INN)
FORMULA     C20H34N4O12
EXACT_MASS  522.2173
MOL_WEIGHT  522.5036
EFFICACY    Vaccine adjuvant
COMMENT     Peptides with muramic acid
DBLINKS     CAS: 66112-59-2
            PubChem: 47207727
            LigandBox: D06069
ATOM        36
            1   C1y C    25.1223  -18.9829
            2   C1y C    25.1223  -20.3212
            3   C1y C    26.2811  -20.9904
            4   C1y C    27.4402  -20.3212
            5   C1y C    27.4402  -18.9829
            6   O2x O    26.2811  -18.3138
            7   C1b C    23.9634  -18.3138
            8   O2a O    26.2811  -23.5328
            9   O1a O    23.9634  -20.9904
            10  N1b N    28.6170  -21.0008
            11  O1a O    28.6170  -18.3033
            12  O1a O    22.8206  -18.9738
            13  C5a C    29.7691  -20.3358
            14  C1a C    30.8992  -20.9885
            15  O5a O    29.7695  -18.9833
            16  C1c C    27.4241  -24.1928
            17  C1a C    28.5589  -23.5376
            18  C5a C    27.4243  -25.5400
            19  N1b N    29.2321  -26.1976
            20  O5a O    26.2451  -26.2211
            21  C1c C    31.0340  -25.5437
            22  C5a C    32.1738  -26.2019
            23  N1b N    33.3103  -25.5459
            24  C1c C    34.4483  -26.2030
            25  C1b C    35.5856  -25.5464
            26  C1b C    36.7231  -26.2033
            27  C6a C    37.8608  -25.5465
            28  O6a O    38.9982  -26.2034
            29  C1c C    31.0342  -24.2024
            30  C1a C    32.1755  -23.5434
            31  O1a O    29.8576  -23.5229
            32  O5a O    32.1739  -27.5474
            33  C5a C    34.4483  -27.5475
            34  N1a N    35.5884  -28.2059
            35  O5a O    33.2705  -28.2276
            36  O6a O    37.8612  -24.1810
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   13  15 2
            16    8  16 1
            17   16  17 1 #Down
            18   16  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   21  29 1
            30   29  30 1 #Down
            31   29  31 1
            32   22  32 2
            33   24  33 1 #Down
            34   33  34 1
            35   33  35 2
            36   27  36 2
///
ENTRY       D06070                      Drug
NAME        Tenecteplase (USAN/INN);
            Tnkase (TN)
FORMULA     C2558H3872N738O781S40
EXACT_MASS  58703.4783
MOL_WEIGHT  58741.1903
SEQUENCE    SYQVICRDEK TQMIYQQHQS WLRPVLRSNR VEYCWCNSGR AQCHSVPVKS CSEPRCFNGG
            TCQQALYFSD FVCQCPEGFA GKCCEIDTRA TCYEDQGISY RGNWSTAESG AECTNWQSSA
            LAQKPYSGRR PDAIRLGLGN HNYCRNPDRD SKPWCYVFKA GKYSSEFCST PACSEGNSDC
            YFGNGSAYRG THSLTESGAS CLPWNSMILI GKVYTAQNPS AQALGLGKHN YCRNPDGDAK
            PWCHVLKNRR LTWEYCDVPS CSTCGLRQYS QPQFRIKGGL FADIASHPWQ AAIFAAAAAS
            PGERFLCGGI LISSCWILSA AHCFQERFPP HHLTVILGRT YRVVPGEEEQ KFEVEKYIVH
            KEFDDDTYDN DIALLQLKSD SSRCAQESSV VRTVCLPPAD LQLPDWTECE LSGYGKHEAL
            SPFYSERLKE AHVRLYPSSR CTSQHLLNRT VTDNMLCAGD TRSGGPQANL HDACQGDSGG
            PLVCLNDGRM TLVGIISWGL GCGQKDVPGV YTKVTNYLDW IRDNMRP
            (Disulfide bridge: 6-36, 34-43, 51-62,56-73, 75-84, 92-173, 113-155, 144-168, 180-261, 201-243, 232-256, 264-395, 307-323, 315-384, 409-484, 441-457, 474-502)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
REMARK      ATC code: B01AD11
            Product: D06070<US>
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     tissue plasminogen activator (t-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
            Treatment of acute thrombotic disorders
INTERACTION  
DBLINKS     CAS: 191588-94-0
            PubChem: 47207728
///
ENTRY       D06071                      Drug
NAME        Teneliximab (USAN/INN)
EFFICACY    Immunosuppressant, Anti-CD40 antibody
COMMENT     Monoclonal antibody
            Treatment of auto-immune diseases and prevention of organ transplant rejection
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 299423-37-3
            PubChem: 47207729
///
ENTRY       D06072                      Drug
NAME        Tenidap (USAN/INN)
FORMULA     C14H9ClN2O3S
EXACT_MASS  320.0022
MOL_WEIGHT  320.7509
REMARK      ATC code: M01AX23
            Chemical structure group: DG00761
EFFICACY    Anti-inflammatory
COMMENT     Treatment of osteoarthritis and rheumatoid arthritis
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
DBLINKS     CAS: 120210-48-2
            PubChem: 47207730
            LigandBox: D06072
            NIKKAJI: J594.228D
ATOM        21
            1   C8x C    29.7291  -15.4197
            2   C8y C    29.7291  -16.8131
            3   C8x C    30.9358  -17.5099
            4   C8y C    32.1427  -16.8131
            5   C8y C    32.1427  -15.4197
            6   C8x C    30.9358  -14.7229
            7   C2y C    33.4680  -17.2438
            8   C5x C    34.2871  -16.1164
            9   N1y N    33.4680  -14.9891
            10  O5x O    35.6807  -16.1164
            11  X   Cl   28.5223  -17.5099
            12  C5a C    33.4680  -13.5891
            13  N1a N    34.6783  -12.8903
            14  O5a O    32.2456  -12.8834
            15  C2c C    33.4680  -18.6438
            16  C8y C    32.2600  -19.3411
            17  O1a O    34.6641  -19.3342
            18  C8x C    32.2600  -20.7411
            19  S2x S    30.9285  -18.9085
            20  C8x C    30.1056  -20.0411
            21  C8x C    30.9285  -21.1738
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    2  11 1
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    7  15 2
            17   15  16 1
            18   15  17 1
            19   16  18 2
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   18  21 1
///
ENTRY       D06073                      Drug
NAME        Tenidap sodium (USAN)
FORMULA     C14H8ClN2O3S. Na
EXACT_MASS  341.9842
MOL_WEIGHT  342.7327
REMARK      ATC code: M01AX23
            Chemical structure group: DG00761
EFFICACY    Anti-inflammatory
COMMENT     Treatment of osteoarthritis and rheumatoid arthritis
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
DBLINKS     CAS: 119784-94-0
            PubChem: 47207731
            LigandBox: D06073
ATOM        22
            1   C8x C    29.7500  -15.5400
            2   C8y C    29.7500  -16.9400
            3   C8x C    30.9400  -17.6400
            4   C8y C    32.1300  -16.9400
            5   C8y C    32.1300  -15.5400
            6   C8x C    30.9400  -14.8400
            7   C2y C    33.4600  -17.3600
            8   C5x C    34.3000  -16.2400
            9   N1y N    33.4600  -15.1200
            10  O5x O    35.7000  -16.2400
            11  X   Cl   28.4900  -17.6400
            12  C5a C    33.4600  -13.7200
            13  N1a N    34.6500  -13.0200
            14  O5a O    32.2700  -13.0200
            15  C2c C    33.4600  -18.7600
            16  C8y C    32.2700  -19.4600
            17  O1a O    34.6500  -19.4600 #-
            18  C8x C    32.2700  -20.8600
            19  S2x S    30.9400  -19.0400
            20  C8x C    30.1000  -20.1600
            21  C8x C    30.9400  -21.2800
            22  Z   Na   36.1900  -19.4600 #+
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    2  11 1
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    7  15 2
            17   15  16 1
            18   15  17 1
            19   16  18 2
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   18  21 1
///
ENTRY       D06074                      Drug
NAME        Tenofovir (USAN);
            Tenofovir hydrate
  ABBR      TFV
FORMULA     C9H14N5O4P. H2O
EXACT_MASS  305.0889
MOL_WEIGHT  305.2276
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      Chemical structure group: DG01223
            Product (DG01223): D01982<JP/US> D10605<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HBV reverse transcriptase [KO:K21037]
            HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 147127-20-6
            PubChem: 47207732
            ChEBI: 63625 63716
            LigandBox: D06074
            NIKKAJI: J540.142I
ATOM        20
            1   N5x N    27.4472  -16.0632
            2   C8x C    27.4472  -17.5298
            3   N5x N    26.2600  -18.2282
            4   C8y C    25.0028  -17.5298
            5   C8y C    25.0028  -16.0632
            6   C8y C    26.2600  -15.3648
            7   N4y N    23.6759  -17.9489
            8   C8x C    22.9076  -16.8314
            9   N5x N    23.6759  -15.6441
            10  N1a N    26.2600  -13.9680
            11  C1b C    23.6759  -19.3457
            12  C1c C    22.4886  -20.0441
            13  O2a O    21.2315  -19.3457
            14  C1b C    20.1141  -20.0441
            15  P1b P    18.8569  -19.3457
            16  C1a C    22.4886  -21.4409
            17  O1c O    17.6445  -18.6457
            18  O1c O    19.5569  -18.1332
            19  O1c O    18.1569  -20.5581
            20  O0  O    31.4281  -19.4155
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1 #Up
            18   15  17 1
            19   15  18 2
            20   15  19 1
///
ENTRY       D06075                      Drug
NAME        Tepoxalin (USAN/INN)
FORMULA     C20H20ClN3O3
EXACT_MASS  385.1193
MOL_WEIGHT  385.8441
REMARK      Same as: C18362
EFFICACY    Antipsoriatic
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 103475-41-8
            PubChem: 47207733
            ChEBI: 76277
            LigandBox: D06075
            NIKKAJI: J357.517I
ATOM        27
            1   C8x C    31.7270  -19.5007
            2   C8y C    31.3260  -18.1477
            3   C8y C    33.1273  -19.5406
            4   N5x N    33.5980  -18.2213
            5   N4y N    32.4886  -17.3659
            6   C8y C    32.4587  -15.9632
            7   C8x C    33.7615  -15.2976
            8   C8x C    33.7317  -13.8925
            9   C8y C    32.5348  -13.1552
            10  C8x C    31.3020  -13.8208
            11  C8x C    31.2619  -15.2259
            12  O2a O    32.5743  -11.7638
            13  C1a C    33.7828  -11.1110
            14  C1b C    33.9160  -20.6936
            15  C1b C    35.3159  -20.7266
            16  C8y C    30.1109  -17.4457
            17  C8x C    28.8953  -18.1469
            18  C8x C    30.1114  -16.0423
            19  C8x C    28.8963  -15.3403
            20  C8y C    27.6807  -16.0414
            21  C8x C    27.6802  -17.4448
            22  C1a C    38.0669  -20.5967
            23  X   Cl   26.4978  -15.3583
            24  C5a C    36.0536  -21.9303
            25  N1c N    37.4536  -21.9303
            26  O5a O    35.3773  -23.1378
            27  O1b O    38.1440  -23.1259
BOND        29
            1     1   2 2
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     2   5 1
            6     5   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    9  12 1
            14   12  13 1
            15    3  14 1
            16   14  15 1
            17    2  16 1
            18   16  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 2
            24   20  23 1
            25   15  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   25  22 1
///
ENTRY       D06076                      Drug
NAME        Teprotide (USAN/INN)
FORMULA     C53H76N14O12
EXACT_MASS  1100.5767
MOL_WEIGHT  1101.2571
SEQUENCE    pyroGlu Trp Pro Arg Pro Gln Ile Pro Pro
  TYPE      Peptide
SOURCE      Bothrops jararaca [TAX:8724]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C11712
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     venom of the Bothrops jararaca
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 35115-60-7
            PubChem: 47207734
            ChEBI: 9444
            LigandBox: D06076
            NIKKAJI: J17.852G
ATOM        79
            1   N1y N    32.8509  -22.1950
            2   C1x C    32.4865  -23.5368
            3   C1x C    33.6360  -24.2912
            4   C1x C    34.7196  -23.4267
            5   C1y C    34.2329  -22.2040
            6   N1b N    30.4533  -19.4081
            7   C1c C    31.6538  -20.1120
            8   C1c C    32.8670  -19.4181
            9   C5a C    31.6482  -21.5026
            10  O5a O    30.4418  -22.1894
            11  C1b C    32.8728  -18.0275
            12  C1a C    34.0677  -20.1218
            13  C5a C    29.2415  -20.0971
            14  C1c C    28.2627  -19.1133
            15  N1b N    26.9304  -19.5383
            16  C1b C    28.6964  -17.7778
            17  C1b C    30.0465  -17.3451
            18  C5a C    30.0152  -15.9389
            19  O5a O    28.7911  -15.1587
            20  N1a N    31.2607  -15.2746
            21  N1y N    24.1977  -20.4437
            22  C1y C    25.2796  -21.2934
            23  C1x C    23.0619  -21.2363
            24  C1x C    24.8327  -22.6099
            25  C1x C    23.4814  -22.6436
            26  C5a C    26.6099  -20.8935
            27  O5a O    27.6701  -21.8670
            28  C5a C    24.2348  -19.0535
            29  O5a O    25.4563  -18.3871
            30  C1b C    24.3175  -16.1205
            31  C1b C    24.5525  -14.7496
            32  N1b N    25.8506  -14.2745
            33  C2c C    25.8395  -12.8778
            34  N2a N    24.5952  -12.1626
            35  N1a N    26.9860  -12.1812
            36  N1y N    18.6982  -19.3291
            37  C1y C    19.8091  -20.1554
            38  C1x C    17.5858  -20.1515
            39  C1x C    19.3845  -21.4817
            40  C1x C    18.0338  -21.4821
            41  C5a C    21.1240  -19.7252
            42  O5a O    22.2009  -20.6734
            43  C5a C    18.6955  -17.9385
            44  C1c C    17.4910  -17.2492
            45  C1b C    17.4882  -15.8489
            46  C8y C    18.8014  -15.3778
            47  C8y C    19.1961  -13.9665
            48  C8x C    19.9556  -16.1625
            49  C8y C    20.6211  -14.0268
            50  N4x N    21.0762  -15.3080
            51  C8x C    21.3151  -12.7853
            52  C8x C    20.5839  -11.5572
            53  C8x C    19.1511  -11.5179
            54  C8x C    18.4643  -12.8223
            55  N1b N    16.2818  -17.9431
            56  C5a C    15.0771  -17.2536
            57  C1x C    13.7673  -19.3295
            58  C1y C    13.8844  -17.9512
            59  C1x C    12.4115  -19.6236
            60  N1x N    12.6131  -17.3915
            61  C5x C    11.7234  -18.4044
            62  O5a O    15.0862  -15.8188
            63  O5a O    19.8977  -17.2446
            64  N1b N    21.4045  -18.3631
            65  C1c C    22.7233  -17.9214
            66  C1b C    23.0038  -16.5591
            67  O5a O    28.8762  -21.4463
            68  C5a C    35.4283  -21.4323
            69  N1y N    36.6378  -22.1132
            70  O5a O    35.4157  -20.0417
            71  C1a C    34.0792  -17.3407
            72  C1x C    36.8004  -23.4966
            73  C1x C    38.1632  -23.7679
            74  C1x C    38.8439  -22.5582
            75  C1y C    37.8994  -21.5351
            76  C6a C    38.1864  -20.1726
            77  O6a O    39.5053  -19.7305
            78  O6a O    37.1404  -19.2525
            79  O5x O    10.3401  -18.2611
BOND        85
            1    38  40 1
            2    39  40 1
            3    41  42 2
            4    37  41 1
            5     8  11 1
            6     8  12 1 #Down
            7     9   1 1
            8    13   6 1
            9    22  21 1
            10   21  23 1
            11   22  24 1 #Down
            12   23  25 1
            13   24  25 1
            14   26  27 2
            15   22  26 1
            16   44  45 1 #Up
            17   46  47 1
            18   46  48 2
            19   47  49 2
            20   48  50 1
            21   49  50 1
            22   45  46 1
            23   49  51 1
            24   51  52 2
            25   52  53 1
            26   53  54 2
            27   54  47 1
            28    1   2 1
            29   44  55 1
            30   44  43 1
            31   21  28 1
            32   55  56 1
            33    6   7 1
            34   28  29 2
            35    2   3 1
            36    7   8 1 #Up
            37    3   4 1
            38    7   9 1
            39   58  57 1 #Down
            40   57  59 1
            41   58  60 1
            42   59  61 1
            43   60  61 1
            44   56  62 2
            45   58  56 1
            46    5   4 1 #Down
            47   43  63 2
            48   43  36 1
            49   14  15 1
            50   41  64 1
            51   30  31 1
            52   64  65 1
            53   31  32 1
            54   65  66 1 #Up
            55   66  30 1
            56   65  28 1
            57   26  15 1
            58   14  13 1
            59   33  34 2
            60   13  67 2
            61   33  35 1
            62    5  68 1
            63   32  33 1
            64   68  69 1
            65   14  16 1 #Up
            66   68  70 2
            67   17  16 1
            68   11  71 1
            69   18  19 2
            70   17  18 1
            71   18  20 1
            72    9  10 2
            73   69  72 1
            74   72  73 1
            75   73  74 1
            76   75  74 1 #Down
            77   75  69 1
            78    5   1 1
            79   75  76 1
            80   37  36 1
            81   76  77 1
            82   36  38 1
            83   76  78 2
            84   37  39 1 #Down
            85   61  79 2
///
ENTRY       D06077                      Drug
NAME        Terbogrel (USAN/INN)
FORMULA     C23H27N5O2
EXACT_MASS  405.2165
MOL_WEIGHT  405.4928
EFFICACY    Platelet aggregation inhibitor, Thromboxane A2 (TXA2) receptor antagonist, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXA2R [HSA:6915] [KO:K04264]
            TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
DBLINKS     CAS: 149979-74-8
            PubChem: 47207735
            ChEBI: 177760
            LigandBox: D06077
            NIKKAJI: J943.175F
ATOM        30
            1   C8x C    24.8615  -24.3139
            2   C8x C    24.8615  -25.7158
            3   N5x N    26.0757  -26.4168
            4   C8x C    27.2899  -25.7158
            5   C8y C    27.2899  -24.3139
            6   C8x C    26.0757  -23.6129
            7   C8x C    29.7181  -25.7158
            8   C8y C    29.7181  -24.3139
            9   C2c C    28.5040  -23.6129
            10  C8x C    30.9323  -26.4168
            11  C8x C    32.1465  -25.7158
            12  C8y C    32.1465  -24.3139
            13  C8x C    30.9323  -23.6129
            14  C2b C    28.5040  -22.2109
            15  C1b C    29.7202  -21.5087
            16  C1b C    29.7202  -20.1081
            17  C1b C    30.9180  -19.4164
            18  C6a C    30.9181  -18.0052
            19  O6a O    32.1113  -17.3162
            20  O6a O    29.6830  -17.2918
            21  N2b N    33.3566  -23.6152
            22  C2c C    34.5825  -24.3234
            23  N1b N    35.8076  -23.6169
            24  N1b N    34.5820  -25.6900
            25  C3b C    37.0316  -24.3249
            26  N3a N    38.2441  -25.0249
            27  C1d C    35.7926  -26.3897
            28  C1a C    34.8027  -27.3796
            29  C1a C    37.0051  -27.0897
            30  C1a C    36.7826  -25.3997
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   12  21 1
            23   21  22 2
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 3
            28   24  27 1
            29   27  28 1
            30   27  29 1
            31   27  30 1
///
ENTRY       D06078                      Drug
NAME        Teriparatide (USP/INN);
            Teriparatide (genetical recombination) (JAN);
            Teriparatide (genetical recombination) [Teriparatide biosimilar 1] (JAN);
            Forteo (TN)
FORMULA     C181H291N55O51S2
EXACT_MASS  4115.1309
MOL_WEIGHT  4117.7151
SEQUENCE    Ser Val Ser Glu Ile Gln Leu Met His Asn Leu Gly Lys His Leu Asn
            Ser Met Glu Arg Val Glu Trp Leu Arg Lys Lys Leu Gln Asp Val His
            Asn Phe-OH
  TYPE      Peptide
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 2439
            ATC code: H05AA02
            Chemical structure group: DG00512
            Product (DG00512): D06078<JP/US> D03358<JP>
EFFICACY    Antiresorptive, Osteoporosis agent, Parathyroid hormone receptor agonist
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Parathormone [CPD: C16051] analog
TARGET      PTH1R [HSA:5745] [KO:K04585]
INTERACTION  
DBLINKS     CAS: 52232-67-4
            PubChem: 47207736
            NIKKAJI: J2.191.211E
///
ENTRY       D06079                      Drug
NAME        Teroxalene hydrochloride (USAN)
FORMULA     C28H41ClN2O. HCl
EXACT_MASS  492.2674
MOL_WEIGHT  493.5519
EFFICACY    Antischistosomal
DBLINKS     CAS: 3845-22-5
            PubChem: 47207737
            LigandBox: D06079
            NIKKAJI: J244.669C
ATOM        33
            1   C8y C    23.4500  -13.7200
            2   C8y C    23.4500  -12.3200
            3   C8x C    22.2600  -11.6200
            4   C8x C    21.0000  -12.3200
            5   C8y C    21.0000  -13.7200
            6   C8x C    22.2600  -14.4200
            7   N1y N    19.8100  -14.4200
            8   C1x C    18.6200  -13.7200
            9   C1x C    17.3600  -14.4200
            10  N1y N    17.3600  -15.8200
            11  C1x C    18.5500  -16.5200
            12  C1x C    19.8100  -15.8200
            13  C1a C    24.6653  -11.6249
            14  X   Cl   24.6653  -14.4151
            15  C1b C    16.1447  -16.5151
            16  C1b C    14.9563  -15.8223
            17  C1b C    13.7599  -16.5065
            18  C1b C    12.5787  -15.8181
            19  C1b C    11.3787  -16.5045
            20  C1b C    10.1992  -15.8171
            21  O2a O     8.9985  -16.5041
            22  C8y C     7.8193  -15.8170
            23  C8x C     7.8249  -14.4201
            24  C8x C     6.6153  -13.7152
            25  C8y C     5.4001  -14.4104
            26  C8x C     5.3945  -15.8073
            27  C8x C     6.6041  -16.5121
            28  C1d C     4.1872  -13.7036
            29  C1a C     2.9748  -13.0036
            30  C1a C     4.8858  -12.4995
            31  C1b C     3.4808  -14.9212
            32  C1a C     2.1000  -14.9181
            33  X   Cl   22.8900  -16.4500
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    2  13 1
            15    1  14 1
            16   10  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1
            34   31  32 1
///
ENTRY       D06080                      Drug
NAME        Teroxirone (USAN)
FORMULA     C12H15N3O6
EXACT_MASS  297.0961
MOL_WEIGHT  297.264
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01725  Epoxide
EFFICACY    Antineoplastic
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 59653-73-5
            PubChem: 47207738
            LigandBox: D06080
ATOM        21
            1   C1y C    14.9889  -17.8173
            2   C1x C    13.5802  -17.8173
            3   O2x O    14.2846  -16.6198
            4   C1y C    19.7786  -13.5911
            5   C1x C    21.1873  -13.5911
            6   O2x O    20.4829  -12.3937
            7   C1y C    22.2438  -17.8173
            8   C1x C    23.6525  -17.8173
            9   O2x O    22.9482  -16.6198
            10  C8y C    17.3837  -16.4085
            11  N4y N    17.3837  -17.8173
            12  C8y C    18.5812  -18.5216
            13  N4y N    19.8490  -17.8173
            14  C8y C    19.8490  -16.4085
            15  N4y N    18.5812  -15.7042
            16  O5x O    16.1863  -15.7042
            17  O5x O    21.0464  -15.7042
            18  O5x O    18.5812  -19.9303
            19  C1b C    18.5812  -14.2955
            20  C1b C    16.1863  -18.5216
            21  C1b C    21.0464  -18.5216
BOND        24
            1     2   1 1
            2     1   3 1
            3     3   2 1
            4     4   5 1
            5     5   6 1
            6     6   4 1
            7     7   8 1
            8     8   9 1
            9     9   7 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16   10  16 2
            17   14  17 2
            18   12  18 2
            19   15  19 1
            20   11  20 1
            21   13  21 1
            22    7  21 1 #Up
            23    4  19 1 #Down
            24    1  20 1 #Down
///
ENTRY       D06081                      Drug
NAME        Terpin hydrate (USP);
            Terpin monohydrate
FORMULA     C10H20O2. H2O
EXACT_MASS  190.1569
MOL_WEIGHT  190.2799
EFFICACY    Expectorant
DBLINKS     CAS: 2451-01-6
            PubChem: 47207739
            LigandBox: D06081
            NIKKAJI: J244.656A
ATOM        13
            1   C1x C    23.7302  -18.1302
            2   C1x C    23.7302  -19.5303
            3   C1z C    24.9426  -20.2303
            4   C1x C    26.1551  -19.5303
            5   C1x C    26.1551  -18.1302
            6   C1y C    24.9426  -17.4302
            7   C1a C    23.9527  -21.2202
            8   O1a O    25.9326  -21.2202
            9   C1d C    24.9426  -16.0304
            10  O1a O    24.9426  -14.6304
            11  C1a C    23.5202  -16.0304
            12  C1a C    26.3202  -16.0304
            13  O0  O    29.7500  -18.6900
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
///
ENTRY       D06082                      Drug
NAME        Tesicam (USAN)
FORMULA     C16H11ClN2O3
EXACT_MASS  314.0458
MOL_WEIGHT  314.7231
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
EFFICACY    Anti-inflammatory
COMMENT     Oxicams
INTERACTION  
DBLINKS     CAS: 21925-88-2
            PubChem: 47207740
            LigandBox: D06082
            NIKKAJI: J10.897I
ATOM        22
            1   C8x C    15.8900  -10.9900
            2   C8x C    15.8900   -9.5900
            3   C8x C    17.0800   -8.8900
            4   C8y C    18.3400   -9.5900
            5   C8y C    18.3400  -10.9900
            6   C8x C    17.0800  -11.6900
            7   C5x C    19.5300   -8.8900
            8   N1x N    20.7200   -9.5900
            9   C5x C    20.7200  -10.9900
            10  C1y C    19.5300  -11.6900
            11  O5x O    19.5300   -7.4900
            12  O5x O    21.9100  -11.6900
            13  C5a C    19.5300  -13.0900
            14  N1b N    20.7200  -13.7900
            15  O5a O    18.3400  -13.7900
            16  C8y C    20.7200  -15.1900
            17  C8x C    21.9100  -15.8900
            18  C8x C    21.9100  -17.2900
            19  C8y C    20.7200  -17.9900
            20  C8x C    19.5300  -17.2900
            21  C8x C    19.5300  -15.8900
            22  X   Cl   20.7200  -19.3900
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 2
            14   10  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
///
ENTRY       D06083                      Drug
NAME        Tesimide (USAN/INN)
FORMULA     C16H15NO2
EXACT_MASS  253.1103
MOL_WEIGHT  253.2958
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 35423-09-7
            PubChem: 47207741
            LigandBox: D06083
            NIKKAJI: J19.684C
ATOM        19
            1   C1x C    14.2100  -15.4000
            2   C1x C    14.2100  -16.8000
            3   C1x C    15.4224  -17.5000
            4   C2y C    16.6349  -16.8000
            5   C2y C    16.6349  -15.4000
            6   C1x C    15.4224  -14.7000
            7   C5x C    17.8473  -17.5000
            8   N1x N    19.0597  -16.8000
            9   C5x C    19.0597  -15.4000
            10  C2y C    17.8473  -14.7000
            11  O5x O    17.8473  -18.9000
            12  O5x O    20.2573  -14.7085
            13  C2b C    17.8473  -13.3000
            14  C8y C    19.0618  -12.5988
            15  C8x C    20.2583  -13.2898
            16  C8x C    21.4708  -12.5899
            17  C8x C    21.4709  -11.1899
            18  C8x C    20.2744  -10.4990
            19  C8x C    19.0619  -11.1988
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 2
            14   10  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D06084                      Drug
NAME        Tesmilifene hydrochloride (USAN)
FORMULA     C19H25NO. HCl
EXACT_MASS  319.1703
MOL_WEIGHT  319.8688
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic, Antihistaminic
COMMENT     tamoxifen derivative
            Chemopotentiator used in the treatment of patients with malignant solid tumors
TARGET      HRH1 [HSA:3269] [KO:K04149]
            ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 92981-78-7
            PubChem: 47207742
            LigandBox: D06084
ATOM        22
            1   C8x C    17.6899  -17.2304
            2   C8x C    17.6899  -18.6365
            3   C8x C    18.9076  -19.3396
            4   C8x C    20.1254  -18.6365
            5   C8y C    20.1254  -17.2304
            6   C8x C    18.9076  -16.5273
            7   C8y C    22.5609  -17.2304
            8   C1b C    21.3432  -16.5273
            9   C8x C    22.5609  -18.6364
            10  C8x C    23.7787  -19.3395
            11  C8y C    24.9965  -18.6364
            12  C8x C    24.9965  -17.2304
            13  C8x C    23.7787  -16.5273
            14  O2a O    26.2183  -19.3418
            15  C1b C    27.4211  -18.6473
            16  C1b C    28.6126  -19.3352
            17  N1c N    29.8097  -18.6439
            18  C1b C    31.0041  -19.3335
            19  C1b C    29.8097  -17.2307
            20  C1a C    31.0073  -16.5389
            21  C1a C    32.1996  -18.6430
            22  X   Cl   30.8000  -21.2100
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     5   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    7  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 1
            22   18  21 1
///
ENTRY       D06085                      Drug
NAME        Testosterone ketolaurate (USAN/INN)
FORMULA     C31H48O4
EXACT_MASS  484.3553
MOL_WEIGHT  484.7104
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 5874-98-6
            PubChem: 47207743
            ChEBI: 188784
            LigandBox: D06085
            NIKKAJI: J8.301A
ATOM        35
            1   C1y C    27.2739  -21.7998
            2   C1y C    26.1074  -21.1504
            3   C1y C    28.4804  -21.1389
            4   C1x C    27.2796  -23.1330
            5   C1z C    24.9638  -21.8170
            6   C1x C    26.1017  -19.8230
            7   C1z C    28.4692  -19.8172
            8   C1x C    30.7390  -21.1389
            9   C1x C    26.1245  -23.8168
            10  C2y C    24.9810  -23.1502
            11  C1x C    23.8144  -21.1619
            12  C1a C    24.9579  -20.4953
            13  C1x C    27.2509  -19.1565
            14  C1y C    29.5610  -19.1335
            15  C1a C    28.4577  -18.4266
            16  C1x C    30.7219  -19.8057
            17  C2x C    23.8260  -23.8282
            18  C1x C    22.6595  -21.8285
            19  O7a O    29.5554  -17.7428
            20  C5x C    22.6653  -23.1617
            21  O5x O    21.4758  -23.8513
            22  C7a C    30.7347  -17.0558
            23  C1b C    31.9279  -17.7384
            24  O6a O    30.7292  -15.6898
            25  C5a C    33.0855  -17.0641
            26  C1b C    34.3401  -17.7428
            27  C1b C    35.5014  -17.0664
            28  O5a O    33.0804  -15.7132
            29  C1b C    36.7024  -17.7800
            30  C1b C    37.9149  -17.0800
            31  C1b C    39.1273  -17.7800
            32  C1b C    40.3397  -17.0800
            33  C1b C    41.5522  -17.7800
            34  C1b C    42.7646  -17.0800
            35  C1a C    43.9770  -17.7800
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  28 2
            30   25  26 1
            31   26  27 1
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
///
ENTRY       D06086                      Drug
NAME        Testosterone phenylacetate (USAN)
FORMULA     C27H34O3
EXACT_MASS  406.2508
MOL_WEIGHT  406.5571
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 5704-03-0
            PubChem: 47207744
            LigandBox: D06086
ATOM        30
            1   C1y C    26.1130  -18.9388
            2   C1y C    24.9295  -18.2800
            3   C1y C    27.2674  -18.2683
            4   C1x C    26.1188  -20.2914
            5   C1z C    23.7693  -18.9562
            6   C1x C    24.9238  -16.9333
            7   C1z C    27.3257  -16.9274
            8   C1x C    29.6285  -18.2683
            9   C1x C    24.9469  -20.9851
            10  C2y C    23.7868  -20.3088
            11  C1x C    22.6032  -18.2916
            12  C1a C    23.7634  -17.6153
            13  C1x C    26.0897  -16.2570
            14  C1y C    28.4333  -16.2337
            15  C1a C    27.3140  -15.5165
            16  C1x C    29.6111  -16.9157
            17  C2x C    22.6149  -20.9967
            18  C1x C    21.4315  -18.9679
            19  O7a O    28.4276  -14.8228
            20  C5x C    21.4374  -20.3205
            21  O5x O    20.2306  -21.0201
            22  C7a C    29.6241  -14.1257
            23  C1b C    30.8347  -14.8183
            24  O6a O    29.6185  -12.7400
            25  C8y C    32.0091  -14.1342
            26  C8x C    33.2122  -14.8228
            27  C8x C    34.4220  -14.1182
            28  C8x C    34.4167  -12.7182
            29  C8x C    33.2136  -12.0296
            30  C8x C    32.0038  -12.7342
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
///
ENTRY       D06087                      Drug
NAME        Testosterone undecanoate (USAN);
            Andriol (TN);
            Aveed (TN);
            Tlando (TN)
FORMULA     C30H48O3
EXACT_MASS  456.3603
MOL_WEIGHT  456.7003
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Osteoporosis agent, Replenisher (androgen), Androgen receptor agonist
  DISEASE   Hypogonadotropic hypogonadism [DS:H00255]
            Cryptorchidism [DS:H02176]
            Male hypogonadism [DS:H02027]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 5949-44-0
            PubChem: 47207745
            LigandBox: D06087
            NIKKAJI: J61.334G
ATOM        33
            1   C1y C    27.8027  -26.8341
            2   C1y C    26.6157  -26.1733
            3   C1y C    29.0304  -26.1617
            4   C1x C    27.8085  -28.1907
            5   C1z C    25.4521  -26.8516
            6   C1x C    26.6099  -24.8227
            7   C1z C    29.0190  -24.8168
            8   C1x C    31.3285  -26.1617
            9   C1x C    26.6331  -28.8864
            10  C2y C    25.4695  -28.2082
            11  C1x C    24.2824  -26.1850
            12  C1a C    25.4461  -25.5067
            13  C1x C    27.7793  -24.1444
            14  C1y C    30.1298  -24.1210
            15  C1a C    29.0072  -23.4017
            16  C1x C    31.3111  -24.8051
            17  C2x C    24.2942  -28.8981
            18  C1x C    23.1073  -26.8633
            19  O7a O    30.1241  -22.7060
            20  C5x C    23.1132  -28.2199
            21  O5x O    21.9028  -28.9216
            22  C7a C    31.3241  -22.0068
            23  C1b C    32.5383  -22.7015
            24  O6a O    31.3185  -20.6170
            25  C1b C    33.7162  -22.0153
            26  C1b C    34.9228  -22.7060
            27  C1b C    36.1045  -22.0176
            28  C1b C    37.3324  -22.7500
            29  C1b C    38.5449  -22.0500
            30  C1b C    39.7573  -22.7500
            31  C1b C    40.9697  -22.0500
            32  C1b C    42.1822  -22.7500
            33  C1a C    43.3946  -22.0500
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  24 2
            27   26  27 1
            28   22  23 1
            29   23  25 1
            30   25  26 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
///
ENTRY       D06088                      Drug
NAME        Tetanus antitoxin;
            TAT
REMARK      ATC code: J06AA02
            Chemical structure group: DG00669
EFFICACY    Antitoxin
DBLINKS     CAS: 93384-51-1
            PubChem: 47207746
///
ENTRY       D06089                      Drug
NAME        Tetanus immune globulin (USP);
            Bay Tet (TN)
REMARK      ATC code: J06BB02
            Chemical structure group: DG00670
            Product (DG00670): D08782<JP> D08791<JP> D08801<JP>
EFFICACY    Immunizing agent (passive), Prophylactic (tetanus)
DBLINKS     PubChem: 47207747
///
ENTRY       D06091                      Drug
NAME        Tetramisole hydrochloride (USAN)
FORMULA     C11H12N2S. HCl
EXACT_MASS  240.0488
MOL_WEIGHT  240.7523
REMARK      Same as: C11337
            Chemical structure group: DG02904
EFFICACY    Anthelmintic
COMMENT     Imidazothiazole derivative
            See Levamisole [DR:D08114]
DBLINKS     CAS: 5086-74-8
            PubChem: 47207749
            ChEBI: 9496
            LigandBox: D06091
            NIKKAJI: J388.834G
ATOM        15
            1   C2y C    28.4200  -20.5100
            2   N1y N    28.4200  -21.9100
            3   C1x C    27.0900  -22.3300
            4   C1y C    26.2500  -21.2100
            5   N2x N    27.0900  -20.0900
            6   S2x S    29.7500  -20.0900
            7   C1x C    30.5900  -21.2100
            8   C1x C    29.7500  -22.3300
            9   C8y C    24.8500  -21.2100
            10  C8x C    24.1500  -19.9500
            11  C8x C    22.7500  -19.9500
            12  C8x C    22.0500  -21.2100
            13  C8x C    22.7500  -22.4000
            14  C8x C    24.1500  -22.4000
            15  X   Cl   33.1800  -21.2800
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
///
ENTRY       D06092                      Drug
NAME        Tetraxetan (USAN);
            DOTA acid
FORMULA     C16H28N4O8
EXACT_MASS  404.1907
MOL_WEIGHT  404.4155
EFFICACY    Chelating agent
COMMENT     Radical designation for a chelating agent
DBLINKS     CAS: 60239-18-1
            PubChem: 47207750
            ChEBI: 61028
            LigandBox: D06092
ATOM        28
            1   O6a O    19.0355  -19.3401
            2   C6a C    19.7288  -20.5501
            3   C1b C    21.1234  -20.5547
            4   N1y N    21.8245  -19.3491
            5   C1b C    25.3141  -20.5713
            6   C6a C    26.7150  -20.5713
            7   O6a O    27.4155  -19.3580
            8   N1y N    24.6136  -19.3580
            9   N1y N    21.8245  -16.5472
            10  C1b C    21.1240  -15.3338
            11  C6a C    19.7231  -15.3338
            12  O6a O    19.0226  -16.5472
            13  O6a O    27.4356  -16.5543
            14  C6a C    26.7351  -15.3410
            15  C1b C    25.3341  -15.3410
            16  N1y N    24.6336  -16.5543
            17  C1x C    25.8305  -18.6638
            18  C1x C    25.8374  -17.2628
            19  C1x C    22.5179  -20.5591
            20  C1x C    23.9124  -20.5635
            21  C1x C    20.6083  -17.2477
            22  C1x C    20.6083  -18.6486
            23  C1x C    23.9260  -15.3338
            24  C1x C    22.5250  -15.3338
            25  O6a O    27.4356  -14.1276
            26  O6a O    27.4155  -21.7846
            27  O6a O    19.0244  -21.7612
            28  O6a O    19.0226  -14.1207
BOND        28
            1    15  16 1
            2     3   4 1
            3     8  17 1
            4    17  18 1
            5    18  16 1
            6     1   2 1
            7     4  19 1
            8    19  20 1
            9    20   8 1
            10    9  10 1
            11   10  11 1
            12   21  22 1
            13   22   4 1
            14    9  21 1
            15   11  12 1
            16    2   3 1
            17   16  23 1
            18   23  24 1
            19   24   9 1
            20    5   6 1
            21   14  25 2
            22    6   7 1
            23    6  26 2
            24    8   5 1
            25    2  27 2
            26   13  14 1
            27   11  28 2
            28   14  15 1
///
ENTRY       D06093                      Drug
NAME        Tetrazolast meglumine (USAN);
            Tetrazolast meglumine monohydrate
FORMULA     C10H6N8. C7H17NO5. H2O
EXACT_MASS  451.1928
MOL_WEIGHT  451.4371
EFFICACY    Antiallergic, Antiasthmatic
COMMENT     leukotriene biosynthesis inhibitor
DBLINKS     CAS: 133008-33-0
            PubChem: 47207751
            LigandBox: D06093
ATOM        32
            1   C8x C    21.6091  -16.8231
            2   C8x C    21.6091  -18.2189
            3   C8x C    22.8178  -18.9168
            4   C8y C    24.0267  -18.2189
            5   C8y C    24.0267  -16.8231
            6   C8x C    22.8178  -16.1252
            7   C8x C    25.2355  -18.9168
            8   C8y C    26.4442  -18.2189
            9   C8y C    26.4442  -16.8231
            10  N4y N    25.2355  -16.1252
            11  N5x N    27.4816  -15.8891
            12  N5x N    26.9138  -14.6139
            13  N5x N    25.5257  -14.6203
            14  C8y C    27.6383  -18.9083
            15  N5x N    27.6385  -20.3081
            16  N5x N    28.9712  -20.7402
            17  N5x N    29.7940  -19.6061
            18  N4x N    28.9696  -18.4732
            19  C1a C    32.0513  -16.4245
            20  N1b N    33.2588  -15.7278
            21  C1b C    34.4664  -16.4245
            22  C1c C    35.6737  -15.7278
            23  C1c C    36.8813  -16.4245
            24  C1c C    38.0889  -15.7278
            25  C1c C    39.2964  -16.4245
            26  C1b C    40.5038  -15.7742
            27  O1a O    41.7115  -16.4708
            28  O1a O    35.6737  -14.3344
            29  O1a O    36.8813  -17.8177
            30  O1a O    38.0889  -14.3344
            31  O1a O    39.2964  -17.8641
            32  O0  O    36.2651  -20.0334
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   10  13 1
            16    8  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   14  18 1
            22   24  25 1
            23   21  22 1
            24   25  26 1
            25   26  27 1
            26   22  23 1
            27   22  28 1 #Down
            28   20  21 1
            29   23  29 1 #Down
            30   23  24 1
            31   24  30 1 #Down
            32   19  20 1
            33   25  31 1 #Up
///
ENTRY       D06094                      Drug
NAME        Tetrofosmin (JAN/USAN/INN)
FORMULA     C18H40O4P2
EXACT_MASS  382.2402
MOL_WEIGHT  382.4553
EFFICACY    Diagnostic (ventricular function determination)
DBLINKS     CAS: 127502-06-1
            PubChem: 47207752
            LigandBox: D06094
            NIKKAJI: J506.542I
ATOM        24
            1   O2a O    11.4100  -12.6000
            2   C1b C    12.6224  -11.9000
            3   C1b C    13.8349  -12.6000
            4   P1a P    15.0473  -11.9000
            5   C1b C    16.2597  -12.6000
            6   C1b C    17.4722  -11.9000
            7   P1a P    18.6846  -12.6000
            8   C1b C    19.8970  -11.9000
            9   C1b C    21.1095  -12.6000
            10  C1b C    15.0473  -10.5000
            11  C1b C    18.6846  -14.0000
            12  O2a O    22.3446  -11.8866
            13  C1b C    23.5519  -12.5834
            14  C1b C    19.9011  -14.7023
            15  C1a C    24.7331  -11.9011
            16  O2a O    21.0986  -14.0108
            17  C1b C    22.2849  -14.6957
            18  C1a C    23.4767  -14.0074
            19  C1b C    10.1976  -11.9000
            20  C1a C     9.0021  -12.5904
            21  C1b C    13.8369   -9.8012
            22  O2a O    12.6424  -10.4910
            23  C1b C    11.4546   -9.8052
            24  C1a C    10.2636  -10.4930
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18    1  19 1
            19   19  20 1
            20   10  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       D06095                      Drug
NAME        Tetronasin sodium (USAN)
FORMULA     C35H53O8. Na
EXACT_MASS  624.3638
MOL_WEIGHT  624.7803
EFFICACY    Growth stimulant (veterinary)
DBLINKS     CAS: 75139-05-8
            PubChem: 47207753
            LigandBox: D06095
ATOM        44
            1   C1c C    27.6940  -25.8812
            2   C1a C    28.9177  -26.5875
            3   C1y C    26.4953  -26.5736
            4   C1y C    33.7480  -19.5895
            5   C1y C    34.9408  -20.2781
            6   C1y C    36.1520  -19.5788
            7   C1x C    36.1520  -18.1802
            8   C1x C    34.9593  -17.4916
            9   C1x C    33.7480  -18.1909
            10  C1x C    27.7106  -20.2869
            11  C1x C    27.7106  -21.6855
            12  C1y C    28.9217  -22.3848
            13  O2x O    30.1330  -21.6855
            14  C1y C    30.1330  -20.2869
            15  C1y C    28.9217  -19.5876
            16  C1a C    28.9217  -18.1892
            17  C2c C    31.3629  -19.5766
            18  C2b C    28.9217  -23.7832
            19  C2b C    32.5669  -20.2716
            20  C1b C    31.3626  -18.1891
            21  O1a O    32.5619  -17.4963
            22  C1a C    37.3820  -20.2891
            23  C1c C    34.9408  -21.6767
            24  C1a C    33.7052  -22.3902
            25  C5a C    36.1350  -22.3664
            26  O5a O    37.3137  -21.6861
            27  C2y C    36.1351  -23.7830
            28  C7x C    34.9823  -24.6212
            29  O7x O    35.4233  -25.9768
            30  C1x C    36.8487  -25.9762
            31  C2y C    37.2886  -24.6203
            32  O1a O    38.6200  -24.1872 #-
            33  O6a O    33.6532  -24.1900
            34  C2b C    27.6938  -24.4924
            35  O2x O    25.3641  -25.7542
            36  C1y C    24.2316  -26.5749
            37  C1x C    24.6620  -27.9055
            38  C1y C    26.0607  -27.9073
            39  C1a C    26.8723  -29.0274
            40  C1c C    22.8879  -26.1363
            41  C1a C    21.8336  -27.0827
            42  O2a O    22.6038  -24.7911
            43  C1a C    21.2677  -24.3551
            44  Z   Na   40.4377  -24.2729 #+
BOND        46
            1     1   2 1 #Down
            2     1   3 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     4   9 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   15  16 1 #Up
            16   14  17 1 #Down
            17   12  18 1 #Down
            18   17  19 2
            19   17  20 1
            20   20  21 1
            21    4  19 1 #Up
            22    6  22 1 #Up
            23    5  23 1
            24   23  24 1 #Up
            25   23  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   27  31 2
            33   31  32 1
            34   28  33 2
            35   18  34 2
            36    1  34 1
            37    3  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41    3  38 1
            42   38  39 1 #Up
            43   36  40 1
            44   40  41 1
            45   40  42 1 #Down
            46   42  43 1
///
ENTRY       D06096                      Drug
NAME        Tetroquinone (USAN/INN)
FORMULA     C6H4O6
EXACT_MASS  172.0008
MOL_WEIGHT  172.0924
EFFICACY    Keratolytic (systemic)
DBLINKS     CAS: 319-89-1
            PubChem: 47207754
            ChEBI: 137472
            LigandBox: D06096
            NIKKAJI: J5.667G
ATOM        12
            1   C2y C    13.6500  -16.1700
            2   C2y C    13.6500  -17.5700
            3   C5x C    14.8624  -18.2700
            4   C2y C    16.0749  -17.5700
            5   C2y C    16.0749  -16.1700
            6   C5x C    14.8624  -15.4700
            7   O5x O    14.8624  -14.0702
            8   O5x O    14.8624  -19.6698
            9   O1a O    12.4376  -15.4700
            10  O1a O    12.4376  -18.2700
            11  O1a O    17.3060  -15.4590
            12  O1a O    17.3060  -18.2810
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     1   9 1
            10    2  10 1
            11    5  11 1
            12    4  12 1
///
ENTRY       D06097                      Drug
NAME        Tetroxoprim (USAN/INN)
FORMULA     C16H22N4O4
EXACT_MASS  334.1641
MOL_WEIGHT  334.3703
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Trimethoprim [DR:D00145] derivative
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION  
DBLINKS     CAS: 53808-87-0
            PubChem: 47207755
            LigandBox: D06097
            NIKKAJI: J10.869C
ATOM        24
            1   C8y C    24.3640  -18.9454
            2   C1b C    25.5734  -19.6367
            3   C8x C    23.1480  -19.6557
            4   C8x C    24.3640  -17.5375
            5   C8y C    26.7702  -18.9390
            6   C8y C    21.9387  -18.9454
            7   C8y C    23.1480  -16.8402
            8   C8y C    27.9796  -19.6492
            9   C8x C    26.7702  -17.5312
            10  C8y C    21.9387  -17.5375
            11  O2a O    20.7292  -19.6367
            12  O2a O    23.1418  -15.4514
            13  N5x N    29.2018  -18.9390
            14  N1a N    27.9731  -21.0379
            15  N5x N    27.9796  -16.8337
            16  O2a O    20.7355  -16.9101
            17  C1a C    19.5326  -18.9325
            18  C1a C    24.3448  -14.7475
            19  C8y C    29.2018  -17.5312
            20  N1a N    30.4050  -16.8274
            21  C1b C    19.5296  -17.6768
            22  C1b C    18.3024  -17.0369
            23  O2a O    17.1109  -17.7952
            24  C1a C    15.8389  -17.1323
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   19  20 1
            20    7  10 2
            21   15  19 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
///
ENTRY       D06098                      Drug
NAME        Tetracycline metaphosphate (JAN);
            Tetracycline phosphate complex;
            Tetrax (TN)
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB13 D06AA04 J01AA07 S01AA09 S02AA08 S03AA02
            Chemical structure group: DG00005
            Product (DG00005): D02122<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1336-20-5
            PubChem: 47207756
            NIKKAJI: J300.695F
///
ENTRY       D06099                      Drug
NAME        Tetrydamine (USAN);
            Tetridamine (INN)
FORMULA     C9H15N3
EXACT_MASS  165.1266
MOL_WEIGHT  165.2355
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 17289-49-5
            PubChem: 47207757
            LigandBox: D06099
            NIKKAJI: J9.095F
ATOM        12
            1   C1x C    10.2900  -16.5200
            2   C1x C    10.2900  -17.9200
            3   C1x C    11.5024  -18.6200
            4   C8y C    12.7149  -17.9200
            5   C8y C    12.7149  -16.5200
            6   C1x C    11.5024  -15.8200
            7   C8y C    14.0464  -18.3526
            8   N4y N    14.8693  -17.2200
            9   N5x N    14.0464  -16.0874
            10  C1a C    16.2400  -17.2200
            11  N1b N    14.4775  -19.6794
            12  C1a C    15.8569  -19.9726
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 2
            11    8  10 1
            12    7  11 1
            13   11  12 1
///
ENTRY       D06100                      Drug
NAME        Tezacitabine (USAN);
            Tezacitabine monohydrate
FORMULA     C10H12FN3O4. H2O
EXACT_MASS  275.0917
MOL_WEIGHT  275.2337
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
TARGET      RRM1 [HSA:6240] [KO:K10807]
INTERACTION  
DBLINKS     CAS: 171176-43-5
            PubChem: 47207758
            LigandBox: D06100
ATOM        19
            1   C1y C    31.3641  -16.6552
            2   O2x O    30.2453  -15.8508
            3   C1y C    29.0727  -16.6787
            4   C1y C    29.5154  -17.9855
            5   C2y C    30.9422  -17.9965
            6   C2b C    31.7699  -19.1691
            7   X   F    31.2253  -20.4134
            8   O1a O    28.7110  -19.1043
            9   N5x N    35.1128  -16.1543
            10  C8y C    35.1465  -14.7557
            11  C8x C    33.9395  -14.0871
            12  C8x C    32.6989  -14.8190
            13  N4y N    32.6709  -16.2126
            14  C8y C    33.9419  -16.8844
            15  O5x O    33.9782  -18.2831
            16  N1a N    36.3173  -14.0256
            17  C1b C    27.7314  -16.2568
            18  O1a O    26.6816  -17.1816
            19  O0  O    36.4479  -19.7258
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     4   8 1 #Down
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   14  15 2
            16   10  16 1
            17    1  13 1 #Up
            18    3  17 1 #Up
            19   17  18 1
///
ENTRY       D06101                      Drug
NAME        Thenium closylate (USAN)
FORMULA     C15H20NOS. C6H4ClO3S
EXACT_MASS  453.0835
MOL_WEIGHT  454.0026
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 4304-40-9
            PubChem: 47207759
            LigandBox: D06101
            NIKKAJI: J220.234D
ATOM        29
            1   C8y C    33.2615  -17.3717
            2   C8x C    33.2615  -18.7726
            3   C8x C    34.4747  -19.4730
            4   C8x C    35.6879  -18.7726
            5   C8x C    35.6879  -17.3717
            6   C8x C    34.4747  -16.6713
            7   O2a O    32.0482  -16.6713
            8   C1b C    30.8520  -17.3621
            9   C1b C    29.6638  -16.6762
            10  N1d N    28.4719  -17.3646 #+
            11  C1b C    27.2815  -16.6775
            12  C8y C    26.0907  -17.3652
            13  S2x S    24.9691  -16.5662
            14  C8x C    23.8664  -17.3868
            15  C8x C    24.3061  -18.6889
            16  C8x C    25.6804  -18.6731
            17  C1a C    28.4719  -18.7655
            18  C1a C    28.4719  -15.7536
            19  C8y C    38.0457  -16.7008
            20  C8x C    36.8265  -17.4007
            21  C8x C    39.2590  -17.4007
            22  S4a S    38.0982  -15.3007
            23  C8x C    36.8265  -18.8006
            24  C8x C    39.2590  -18.8006
            25  O1d O    36.6980  -15.3007
            26  O1d O    39.5041  -15.3007
            27  O1d O    38.0924  -13.9006 #-
            28  C8y C    38.0457  -19.5123
            29  X   Cl   38.0515  -20.9125
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   12  16 2
            18   10  17 1
            19   10  18 1
            20   19  20 1
            21   19  21 2
            22   19  22 1
            23   20  23 2
            24   21  24 1
            25   22  25 2
            26   22  26 2
            27   22  27 1
            28   23  28 1
            29   28  29 1
            30   24  28 2
///
ENTRY       D06102                      Drug
NAME        Theofibrate (USAN);
            Etofylline clofibrate (INN);
            Duolip (TN)
FORMULA     C19H21ClN4O5
EXACT_MASS  420.12
MOL_WEIGHT  420.8468
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 54504-70-0
            PubChem: 47207760
            LigandBox: D06102
            NIKKAJI: J13.081H
ATOM        29
            1   C8y C    24.5000  -18.3400
            2   O2a O    25.7600  -17.6400
            3   C1d C    26.9500  -18.3400
            4   C7a C    28.1400  -17.6400
            5   O7a O    29.4000  -18.3400
            6   O6a O    28.1400  -16.2400
            7   C1b C    30.5900  -17.6400
            8   C1b C    31.7800  -18.3400
            9   C8x C    23.3100  -17.6400
            10  C8x C    22.0500  -18.3400
            11  C8y C    22.0500  -19.7400
            12  C8x C    23.2400  -20.4400
            13  C8x C    24.5000  -19.7400
            14  X   Cl   20.8600  -20.3700
            15  C1a C    25.9700  -19.3200
            16  C1a C    27.9300  -19.3200
            17  N4y N    31.7686  -19.7400
            18  C8x C    30.9094  -20.8364
            19  N5x N    31.6835  -21.9918
            20  C8y C    33.0216  -21.6127
            21  C8y C    33.0745  -20.2229
            22  N4y N    34.2065  -22.3583
            23  C8y C    35.4447  -21.7049
            24  N4y N    35.4276  -20.3151
            25  C8y C    34.3126  -19.5695
            26  O5x O    34.2945  -18.2015
            27  O5x O    36.6096  -22.4381
            28  C1a C    36.6587  -19.6476
            29  C1a C    34.2248  -23.7280
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   11  14 1
            15    3  15 1
            16    3  16 1
            17    8  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   17  21 1
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   21  25 1
            28   25  26 2
            29   23  27 2
            30   24  28 1
            31   22  29 1
///
ENTRY       D06103                      Drug
NAME        Theophylline (USP);
            Theophylline monohydrate;
            Accurbron (TN)
FORMULA     C7H8N4O2. H2O
EXACT_MASS  198.0753
MOL_WEIGHT  198.1793
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: R03DA04
            Chemical structure group: DG01061
            Product (DG01061): D00371<JP/US>
EFFICACY    Bronchodilator, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 5967-84-0
            PubChem: 47207761
            LigandBox: D06103
            NIKKAJI: J260.426D
ATOM        14
            1   C8y C    24.1848  -17.2082
            2   C8y C    24.1848  -18.6318
            3   C8y C    25.3867  -16.5023
            4   N4x N    22.8837  -16.7764
            5   N4y N    25.3867  -19.3144
            6   N5x N    22.8837  -19.0636
            7   N4y N    26.6061  -17.2374
            8   O5x O    25.3867  -15.1253
            9   C8x C    22.0669  -17.9317
            10  C8y C    26.6061  -18.5794
            11  C1a C    25.3867  -20.7440
            12  C1a C    27.8547  -16.5606
            13  O5x O    27.8547  -19.2794
            14  O0  O    31.7800  -18.0600
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
///
ENTRY       D06104                      Drug
NAME        Theophylline sodium glycinate (USP);
            Asbron (TN)
FORMULA     C7H8N4O2. C2H4NO2. Na
EXACT_MASS  277.0787
MOL_WEIGHT  277.2124
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: R03DA04
            Chemical structure group: DG01061
            Product (DG01061): D00371<JP/US>
EFFICACY    Bronchodilator, Smooth muscle relaxant, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 8000-10-0
            PubChem: 47207762
            LigandBox: D06104
            NIKKAJI: J1.591.929I
ATOM        19
            1   C8y C    10.8848  -16.0882
            2   C8y C    10.8848  -17.5118
            3   C8y C    12.0867  -15.3823
            4   N4x N     9.5837  -15.6564
            5   N4y N    12.0867  -18.1944
            6   N5x N     9.5837  -17.9436
            7   N4y N    13.3061  -16.1174
            8   O5x O    12.0867  -14.0053
            9   C8x C     8.7669  -16.8117
            10  C8y C    13.3061  -17.4594
            11  C1a C    12.0867  -19.6240
            12  C1a C    14.5546  -15.4406
            13  O5x O    14.5546  -18.1594
            14  O6a O    17.2705  -16.9413 #-
            15  C6a C    18.4784  -16.2439
            16  C1b C    19.6864  -16.9413
            17  O6a O    18.4784  -14.8493
            18  N1a N    20.9124  -16.2332
            19  Z   Na   17.0800  -18.7600 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
///
ENTRY       D06105                      Drug
NAME        Thiamiprine (USAN/INN)
FORMULA     C9H8N8O2S
EXACT_MASS  292.0491
MOL_WEIGHT  292.2772
EFFICACY    Antineoplastic, Antimetabolite
DBLINKS     CAS: 5581-52-2
            PubChem: 47207763
            LigandBox: D06105
            NIKKAJI: J9.555I
ATOM        20
            1   C8y C    31.6005  -15.9311
            2   C8y C    30.3970  -15.2359
            3   S2a S    31.6005  -17.3213
            4   N5x N    32.7281  -15.2300
            5   C8y C    30.3970  -13.8514
            6   N4x N    29.0827  -15.6857
            7   C8y C    32.8038  -18.0107
            8   C8y C    32.7921  -13.8456
            9   N5x N    29.0768  -13.4250
            10  N5x N    31.5946  -13.1563
            11  C8x C    28.2591  -14.5524
            12  C8y C    32.8532  -19.4000
            13  N4y N    34.1115  -17.5367
            14  N5x N    34.1908  -19.7906
            15  C8x C    34.9610  -18.6374
            16  C1a C    34.4845  -16.1980
            17  N1a N    33.9834  -13.1537
            18  O3a O    30.4299  -19.4862 #-
            19  N2b N    31.6664  -20.1427 #+
            20  O3a O    31.6471  -21.5579
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    8  10 2
            17    9  11 2
            18   14  15 2
            19    8  17 1
            20   18  19 1
            21   12  19 1
            22   19  20 2
///
ENTRY       D06106                      Drug
NAME        Thiamylal
FORMULA     C12H18N2O2S
EXACT_MASS  254.1089
MOL_WEIGHT  254.3485
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
             DG01567  GABA-A receptor agonist
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02025  Barbiturate anesthetics
REMARK      Same as: C07846
            Chemical structure group: DG01377
            Product (DG01377): D00713<JP>
EFFICACY    Anesthetic (intravenous)
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 77-27-0
            PubChem: 47207764
            ChEBI: 9536
            LigandBox: D06106
            NIKKAJI: J38.391K
ATOM        17
            1   C1z C    24.6981  -18.6027
            2   C5x C    24.6981  -20.0096
            3   C5x C    23.4897  -17.9080
            4   C1c C    26.0933  -18.6027
            5   C1b C    24.6922  -17.2074
            6   N1x N    23.4897  -20.7159
            7   O5x O    25.9006  -20.7159
            8   N1x N    22.2696  -18.6027
            9   O5x O    23.5421  -16.5011
            10  C1b C    26.7822  -17.3943
            11  C2b C    25.9006  -16.5128
            12  C2y C    22.2696  -20.0096
            13  C1b C    28.1775  -17.3943
            14  C2a C    25.9006  -15.1117
            15  S0  S    21.0494  -20.7102
            16  C1a C    28.8722  -16.1799
            17  C1a C    26.8083  -19.8334
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   13  16 1
            16    8  12 1
            17    4  17 1
///
ENTRY       D06107                      Drug
NAME        Thiazinamium chloride (USAN)
FORMULA     C18H23N2S. Cl
EXACT_MASS  334.127
MOL_WEIGHT  334.9066
REMARK      ATC code: R06AD06
EFFICACY    Antiallergic, Bronchodilator
COMMENT     Phenothiazine derivative
DBLINKS     CAS: 4320-13-2
            PubChem: 47207765
            LigandBox: D06107
            NIKKAJI: J244.690A
ATOM        22
            1   N1y N    24.9091  -18.6145
            2   C8y C    26.1489  -19.3130
            3   C8y C    23.7159  -19.3130
            4   C1b C    24.9091  -17.2002
            5   C8y C    26.1489  -20.7216
            6   C8x C    27.3421  -18.6145
            7   C8y C    23.7159  -20.7216
            8   C8x C    22.5169  -18.6145
            9   C1c C    26.1140  -16.5133
            10  S2x S    24.9091  -21.4141
            11  C8x C    27.3421  -21.4141
            12  C8x C    28.5470  -19.3130
            13  C8x C    22.5169  -21.4141
            14  C8x C    21.2771  -19.3130
            15  N1d N    26.1140  -15.1920 #+
            16  C1a C    27.3072  -17.2002
            17  C8x C    28.5470  -20.7216
            18  C8x C    21.2771  -20.7216
            19  C1a C    26.1140  -13.7920
            20  C1a C    24.7100  -15.1920
            21  C1a C    27.5100  -15.1920
            22  X   Cl   31.0800  -15.4000 #-
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18    7  10 1
            19   12  17 1
            20   14  18 1
            21   15  19 1
            22   15  20 1
            23   15  21 1
///
ENTRY       D06108                      Drug
NAME        Thimerfonate sodium (USAN);
            Sodium timerfonate (INN)
FORMULA     C8H9HgO3S2. Na
EXACT_MASS  441.9597
MOL_WEIGHT  440.865
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 5964-24-9
            PubChem: 47207766
            NIKKAJI: J9.852C
ATOM        15
            1   C8x C    15.1200  -17.9900
            2   C8x C    15.1200  -19.3900
            3   C8y C    16.3324  -20.0900
            4   C8x C    17.5449  -19.3900
            5   C8x C    17.5449  -17.9900
            6   C8y C    16.3324  -17.2900
            7   S4a S    16.3324  -15.8902
            8   O1d O    16.3324  -14.4902 #-
            9   O1d O    14.9100  -15.8902
            10  O1d O    17.7100  -15.8902
            11  S2a S    16.3324  -21.4898
            12  Z   Hg   17.5280  -22.1802
            13  C1b C    18.7152  -21.4948
            14  C1a C    19.9066  -22.1828
            15  Z   Na   19.7400  -14.5600 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    3  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
///
ENTRY       D06109                      Drug
NAME        Thioguanine (USP);
            Thioguanine hydrate;
            Tabloid (TN);
            Thioguanine (TN)
FORMULA     C5H5N5S. xH2O
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
REMARK      ATC code: L01BB03
            Chemical structure group: DG00684
            Product (DG00684): D06109<US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Chronic myelogenous leukemia [DS:H00004]
            Acute nonlymphocytic leukemias [DS:H00003]
TARGET      HPRT1 [HSA:3251] [KO:K00760]
INTERACTION  
DBLINKS     PubChem: 47207767
            LigandBox: D06109
ATOM        12
            1   C8y C    10.4632  -17.7007
            2   C8y C    10.3989  -16.2968
            3   N5x N    11.6740  -18.3967
            4   N4x N     9.1353  -18.1276
            5   C8y C    11.6740  -15.6007
            6   N5x N     9.1353  -15.8639
            7   C8y C    12.8906  -17.7007
            8   C8x C     8.3106  -16.9987
            9   N5x N    12.8906  -16.2968
            10  S1a S    11.6798  -14.1968
            11  N1a N    14.1074  -18.3909
            12  O0  O    19.1800  -17.0100
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    6   8 2
            12    7   9 1
BRACKET     1    17.0100  -17.9200   17.0100  -16.0300
            1    19.8100  -16.0300   19.8100  -17.9200
            1  x
  ORIGINAL  1   12
  REPEAT    1 
///
ENTRY       D06110                      Drug
NAME        Thiosalan (USAN/INN)
FORMULA     C13H8Br3NOS
EXACT_MASS  462.7877
MOL_WEIGHT  465.9857
EFFICACY    Disinfectant
DBLINKS     CAS: 15686-78-9
            PubChem: 47207768
            LigandBox: D06110
            NIKKAJI: J8.996F
ATOM        19
            1   C8x C    22.8900  -17.2200
            2   C8y C    22.8900  -18.6200
            3   C8x C    21.7000  -19.3200
            4   C8x C    20.4400  -18.6200
            5   C8y C    20.4400  -17.2200
            6   C8x C    21.7000  -16.5200
            7   X   Br   24.0800  -19.3200
            8   N1b N    19.2500  -16.5200
            9   C5a C    17.9900  -17.2200
            10  C8y C    16.8000  -16.5200
            11  O5a O    17.9900  -18.6200
            12  C8y C    15.6100  -17.2200
            13  C8y C    14.4200  -16.5200
            14  C8x C    14.4200  -15.1200
            15  C8y C    15.6100  -14.4200
            16  C8x C    16.8000  -15.1200
            17  S1a S    15.6100  -18.6200
            18  X   Br   15.6100  -13.0200
            19  X   Br   13.1600  -17.2200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   12  17 1
            19   15  18 1
            20   13  19 1
///
ENTRY       D06111                      Drug
NAME        Thiostrepton (USP)
FORMULA     C72H85N19O18S5
EXACT_MASS  1663.4924
MOL_WEIGHT  1664.8868
REMARK      Same as: C12054
EFFICACY    Antibacterial (veterinary)
COMMENT     Component of Panolog cream (TN)
            Cyclic oligopeptide antibacterial
TARGET      50S ribosomal subunit
DBLINKS     CAS: 1393-48-2
            PubChem: 47207769
            ChEBI: 29693
            LigandBox: D06111
            NIKKAJI: J152.107A
ATOM        114
            1   C8y C    23.2872  -19.0877
            2   C1y C    17.9871  -25.3447
            3   C1x C    18.4219  -24.0173
            4   S2x S    17.2888  -23.1934
            5   C2y C    16.1559  -24.0173
            6   N2x N    16.5905  -25.3447
            7   C5a C    19.2004  -26.0430
            8   N1b N    20.4066  -25.3447
            9   C1c C    21.6128  -26.0359
            10  C8y C    22.8189  -25.3376
            11  S2x S    24.2156  -25.3378
            12  C8x C    24.6503  -24.0102
            13  C8y C    23.5172  -23.1863
            14  N5x N    22.3844  -24.0102
            15  C1c C    14.3241  -19.7354
            16  C1a C    14.3817  -18.3388
            17  O1a O    13.1206  -20.4444
            18  C1c C    15.4903  -19.7511
            19  N5x N    19.7435  -16.8522
            20  C8y C    20.1782  -15.5249
            21  S2x S    19.0452  -14.7008
            22  C8x C    17.9123  -15.5249
            23  C8y C    18.3469  -16.8522
            24  C8y C    22.5931  -16.9227
            25  C8x C    21.4533  -17.7468
            26  S2x S    21.8878  -19.0813
            27  N5x N    23.7261  -17.7468
            28  C1y C    22.5951  -15.5261
            29  N2x N    23.8067  -14.0615
            30  C2y C    23.8088  -12.8748
            31  C1x C    22.6002  -12.1747
            32  C1x C    21.3898  -12.8713
            33  C1z C    21.3878  -14.8279
            34  C5a C    17.9731  -18.1994
            35  O5a O    19.0748  -19.0577
            36  C8y C    25.0193  -12.1782
            37  S2x S    26.2932  -12.7406
            38  C8x C    27.2292  -11.7040
            39  C8y C    26.5326  -10.4936
            40  N5x N    25.1661  -10.7819
            41  N1b N    16.6188  -18.5592
            42  N1b N    22.4533  -14.0523
            43  C1d C    21.6158  -27.4326
            44  C1a C    20.4079  -28.1336
            45  C1c C    22.8269  -28.1283
            46  O1a O    22.8189  -26.5802
            47  O1a O    22.8299  -29.5249
            48  C1a C    24.0349  -27.4273
            49  O5a O    19.2035  -27.4397
            50  C2c C    14.9401  -23.3133
            51  N1b N    14.9418  -21.9167
            52  C2b C    13.7297  -24.0101
            53  C1a C    12.5210  -23.3102
            54  C5a C    16.1815  -20.9573
            55  O5a O    17.5781  -20.9573
            56  C5a C    26.5221   -9.0904
            57  O5a O    25.3075   -8.4011
            58  N1b N    27.7264   -8.3830
            59  C2c C    28.9410   -9.0723
            60  C5a C    30.1454   -8.3649
            61  C2a C    28.8815  -10.4689
            62  N1b N    31.3600   -9.0542
            63  O5a O    30.2049   -6.9684
            64  C2c C    32.5643   -8.3469
            65  C5a C    33.7789   -9.0361
            66  C2a C    32.5538   -6.9503
            67  O5a O    33.7894  -10.4327
            68  N1a N    34.9833   -8.3288
            69  C8y C    27.6174  -22.3894
            70  C8x C    27.6803  -23.7860
            71  C8y C    28.8163  -24.4904
            72  N5x N    28.8303  -21.6972
            73  C8y C    30.0363  -22.4016
            74  C8y C    30.0219  -23.7924
            75  C2x C    31.2195  -24.5002
            76  C2x C    32.5011  -23.8172
            77  C1y C    32.4455  -22.4263
            78  C1y C    31.2481  -21.7185
            79  C1c C    28.8724  -25.8809
            80  C1a C    27.6559  -26.5671
            81  O1a O    30.0748  -26.5913
            82  N1b N    33.6604  -21.7376
            83  C7a C    26.4114  -21.6850
            84  C5a C    32.4614  -19.2927
            85  C1c C    33.6676  -19.9910
            86  C1c C    34.8737  -19.2927
            87  C1b C    36.0799  -19.9910
            88  C1c C    25.2313  -15.0676
            89  N1b N    26.4373  -15.7720
            90  C5a C    27.6504  -15.0798
            91  C2c C    28.8562  -15.7842
            92  O5a O    27.6573  -13.6832
            93  C2a C    28.8493  -16.9708
            94  N1b N    30.0693  -15.0920
            95  C5a C    31.2754  -15.7964
            96  C5a C    24.0183  -15.7598
            97  C1a C    25.1684  -13.6710
            98  O5a O    24.0112  -16.8743
            99  C1c C    31.2682  -17.1930
            100 O5a O    32.4883  -15.1042
            101 C1a C    30.0551  -18.0252
            102 N1b N    32.4742  -17.8974
            103 O5a O    31.0648  -19.2856
            104 C1a C    34.8737  -17.8961
            105 C1a C    37.2901  -19.2942
            106 O7a O    26.4183  -19.9384
            107 C1c C    25.2125  -19.2340
            108 C1a C    25.2194  -17.8373
            109 C1c C    23.9994  -19.9262
            110 N1b N    23.9899  -21.3170
            111 C5a C    22.7766  -22.0084
            112 O5a O    21.4220  -21.6685
            113 O6a O    25.1983  -22.3770
            114 O1a O    31.2481  -20.3185
BOND        123
            1    51  54 1
            2     2   3 1
            3    39  56 1
            4    30  36 1
            5    56  57 2
            6    28  29 1
            7    56  58 1
            8    29  30 2
            9    58  59 1
            10   36  37 1
            11   59  60 1
            12   37  38 1
            13   59  61 2
            14   38  39 2
            15   60  62 1
            16   39  40 1
            17   60  63 2
            18   40  36 2
            19   62  64 1
            20   27   1 2
            21   64  65 1
            22   25  26 1
            23   64  66 2
            24   30  31 1
            25   65  67 2
            26   31  32 1
            27   65  68 1
            28   32  33 1
            29   33  28 1
            30   33  20 1 #Up
            31   23  34 1
            32   19  20 2
            33   69  70 1
            34   70  71 2
            35   71  74 1
            36   73  72 1
            37   72  69 2
            38   20  21 1
            39   21  22 1
            40   22  23 2
            41   23  19 1
            42   24  25 2
            43   26   1 1
            44   73  74 2
            45   74  75 1
            46   75  76 2
            47   76  77 1
            48   77  78 1
            49   78  73 1
            50   27  24 1
            51   71  79 1
            52   34  35 2
            53   79  80 1
            54   24  28 1
            55   79  81 1
            56   11  12 1
            57   77  82 1 #Down
            58   34  41 1
            59   69  83 1
            60   18  41 1 #Down
            61   12  13 2
            62   84  85 1
            63   85  86 1
            64   13  14 1
            65   86  87 1
            66   33  42 1 #Down
            67   14  10 2
            68   88  89 1
            69    9  43 1
            70   89  90 1
            71   10  11 1
            72   90  91 1
            73   43  44 1
            74   90  92 2
            75    7   8 1
            76   91  93 2
            77   43  45 1
            78   91  94 1
            79   18  15 1
            80   94  95 1
            81   43  46 1
            82   88  96 1
            83    3   4 1
            84   88  97 1
            85   45  47 1
            86   96  98 2
            87   15  16 1
            88   95  99 1
            89   45  48 1
            90   95 100 2
            91    9   8 1 #Up
            92   99 101 1
            93    7  49 2
            94   99 102 1
            95  102  84 1
            96    7   2 1
            97   84 103 2
            98   15  17 1 #Down
            99   86 104 1
            100   5  50 1
            101  87 105 1
            102  85  82 1
            103   4   5 1
            104  50  51 1
            105  83 106 1
            106   9  10 1
            107 106 107 1
            108  50  52 2
            109 107 108 1
            110   5   6 2
            111 107 109 1
            112  52  53 1
            113 109 110 1 #Down
            114  42  96 1
            115   6   2 1
            116 110 111 1
            117 111  13 1
            118   1 109 1
            119  18  54 1
            120 111 112 2
            121  83 113 2
            122  54  55 2
            123  78 114 1 #Up
///
ENTRY       D06112                      Drug
NAME        Thiphenamil hydrochloride (USAN)
FORMULA     C20H25NOS. HCl
EXACT_MASS  363.1424
MOL_WEIGHT  363.9445
EFFICACY    Smooth muscle relaxant
DBLINKS     CAS: 548-68-5
            PubChem: 47207770
            LigandBox: D06112
            NIKKAJI: J404.398G
ATOM        24
            1   C8x C    19.4959  -18.2812
            2   C8x C    19.4959  -19.6869
            3   C8x C    20.7132  -20.3897
            4   C8x C    21.9306  -19.6869
            5   C8y C    21.9306  -18.2812
            6   C8x C    20.7132  -17.5784
            7   C8x C    24.3653  -19.6869
            8   C8y C    24.3653  -18.2812
            9   C1c C    23.1479  -17.5784
            10  C8x C    25.5827  -20.3897
            11  C8x C    26.8000  -19.6869
            12  C8x C    26.8000  -18.2812
            13  C8x C    25.5827  -17.5784
            14  C5a C    23.1479  -16.1727
            15  S2a S    24.3674  -15.4687
            16  O5a O    21.9327  -15.4711
            17  C1b C    25.5687  -16.1625
            18  C1b C    26.7603  -15.4745
            19  N1c N    27.9566  -16.1655
            20  C1b C    29.1508  -15.4760
            21  C1a C    30.3458  -16.1662
            22  C1b C    27.9566  -17.5697
            23  C1a C    29.1583  -18.2417
            24  X   Cl   33.5392  -18.7046
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
///
ENTRY       D06113                      Drug
NAME        Thiphencillin potassium (USAN)
FORMULA     C16H17N2O4S2. K
EXACT_MASS  404.0267
MOL_WEIGHT  404.5455
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin
INTERACTION  
DBLINKS     CAS: 4803-45-6
            PubChem: 47207771
            LigandBox: D06113
            NIKKAJI: J8.777G
ATOM        25
            1   C1y C    14.2907  -15.2716
            2   C5x C    14.2907  -16.6745
            3   N1y N    15.6937  -16.6745
            4   C1y C    15.6937  -15.2716
            5   C1y C    17.0263  -17.0953
            6   C1z C    17.8679  -15.9729
            7   S2x S    17.0263  -14.8506
            8   C1a C    18.8501  -16.9549
            9   C1a C    18.8501  -14.9909
            10  C6a C    17.5173  -18.4279
            11  O6a O    18.9200  -18.4279 #-
            12  O6a O    16.6754  -19.5502
            13  N1b N    13.0983  -14.5701
            14  C5a C    11.9058  -15.2716
            15  O5x O    13.0983  -17.3758
            16  O5a O    11.9058  -16.6745
            17  C1b C    10.6881  -14.5750
            18  S2a S     9.4973  -15.2693
            19  C8y C     8.2855  -14.5696
            20  C8x C     8.2852  -13.1421
            21  C8x C     7.0743  -12.4433
            22  C8x C     5.8638  -13.1425
            23  C8x C     5.8640  -14.5701
            24  C8x C     7.0748  -15.2688
            25  Z   K    20.3922  -18.4546 #+
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
///
ENTRY       D06114                      Drug
NAME        Thiram (USAN/INN);
            Tetramethylthiuram disulfide;
            Rezifilm (TN)
FORMULA     C6H12N2S4
EXACT_MASS  239.9883
MOL_WEIGHT  240.4329
REMARK      Same as: C11160
            ATC code: P03AA05
EFFICACY    Antifungal
COMMENT     Thiocarbamate
            Component of Nobecutane L (TN)
DBLINKS     CAS: 137-26-8
            PubChem: 47207772
            ChEBI: 9495
            LigandBox: D06114
            NIKKAJI: J2.949A
ATOM        12
            1   N1c N    21.7829  -17.5941
            2   C2c C    23.0025  -18.2988
            3   C1a C    20.5763  -18.2988
            4   C1a C    21.7829  -16.1975
            5   S3a S    24.2091  -17.5941
            6   S0  S    23.0025  -19.7012
            7   S3a S    25.6129  -17.5884
            8   C2c C    26.8136  -18.2929
            9   N1c N    28.0332  -17.5941
            10  S0  S    26.8076  -19.6895
            11  C1a C    29.2398  -18.2988
            12  C1a C    28.0332  -16.1917
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 1
///
ENTRY       D06115                      Drug
NAME        Thozalinone (USAN);
            Tozalinone (INN)
FORMULA     C11H12N2O2
EXACT_MASS  204.0899
MOL_WEIGHT  204.2252
EFFICACY    Antidepressant
DBLINKS     CAS: 655-05-0
            PubChem: 47207773
            LigandBox: D06115
            NIKKAJI: J7.079C
ATOM        15
            1   C5x C    31.8331  -18.6070
            2   N2x N    33.2322  -18.6070
            3   C2y C    33.6645  -17.2764
            4   O2x O    32.5327  -16.4540
            5   C1y C    31.4008  -17.2764
            6   O5x O    31.0108  -19.7389
            7   C8y C    30.0997  -16.8537
            8   C8x C    30.0997  -15.4537
            9   C8x C    28.8873  -14.7537
            10  C8x C    27.6748  -15.4537
            11  C8x C    27.6748  -16.8537
            12  C8x C    28.8873  -17.5537
            13  C1a C    36.0894  -17.2764
            14  N1c N    34.8769  -16.5764
            15  C1a C    34.8768  -15.1901
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   13  14 1
            15    3  14 1
            16   14  15 1
///
ENTRY       D06116                      Drug
NAME        Thymalfasin (USAN/INN);
            Zadaxin (TN)
FORMULA     C129H215N33O55
EXACT_MASS  3106.5041
MOL_WEIGHT  3108.2755
SEQUENCE    Ac-Ser Asp Ala Ala Val Asp Thr Ser Ser Glu Ile Thr Thr Lys Asp Leu
            Lys Glu Lys Lys Glu Val Val Glu Glu Ala Glu Asn
  TYPE      Peptide
EFFICACY    Antineoplastic, Antiviral, Vaccine enhancement
COMMENT     Hepatitis treatment, Infectious disease treatment
DBLINKS     CAS: 62304-98-7
            PubChem: 47207774
            NIKKAJI: J562.406A
///
ENTRY       D06117                      Drug
NAME        Thymopentin (USAN/INN)
FORMULA     C30H49N9O9
EXACT_MASS  679.3653
MOL_WEIGHT  679.765
REMARK      ATC code: L03AX09
EFFICACY    Immunostimulant
DBLINKS     CAS: 69558-55-0
            PubChem: 47207775
            LigandBox: D06117
            NIKKAJI: J128.629C
ATOM        48
            1   C8x C    43.3200  -24.4953
            2   C8y C    43.3200  -25.8872
            3   C8x C    42.1369  -26.5832
            4   C8x C    40.8842  -25.8872
            5   C8y C    40.8842  -24.4953
            6   C8x C    42.1369  -23.7994
            7   O1a O    44.5031  -26.5832
            8   C1b C    39.7011  -23.7994
            9   C1c C    38.5180  -24.4953
            10  N1b N    37.3349  -23.7994
            11  C6a C    38.5180  -25.8872
            12  C5a C    36.1518  -24.4953
            13  O6a O    37.3349  -26.5832
            14  O6a O    39.7011  -26.5832
            15  C1c C    34.9687  -23.7994
            16  O5a O    36.1518  -25.8872
            17  N1b N    33.7856  -24.4953
            18  C5a C    32.6025  -23.7994
            19  C1c C    31.4194  -24.4953
            20  N1b N    30.2363  -23.7994
            21  C5a C    29.0532  -24.4953
            22  C1c C    34.9687  -21.8507
            23  C1a C    33.7856  -21.1548
            24  C1a C    36.1518  -21.1548
            25  O5a O    32.6025  -22.4075
            26  C1b C    31.4194  -26.2352
            27  C1c C    27.8701  -23.7994
            28  N1b N    26.6870  -24.4953
            29  C5a C    25.5039  -23.7994
            30  C1c C    24.3208  -24.4953
            31  C6a C    32.6025  -26.9311
            32  O6a O    33.7856  -26.2352
            33  O6a O    32.6025  -28.3230
            34  O5a O    29.0532  -25.8872
            35  C1b C    27.8701  -22.4075
            36  C1b C    26.6870  -21.7116
            37  C1b C    26.6870  -20.3197
            38  C1b C    25.5039  -19.6237
            39  N1a N    25.5039  -18.2319
            40  O5a O    25.5039  -22.4075
            41  C1b C    23.1377  -23.7994
            42  C1b C    21.9546  -24.4953
            43  C1b C    20.7715  -23.7994
            44  N1b N    19.5884  -24.4953
            45  N1a N    24.3208  -25.8872
            46  C2c C    18.4053  -23.7994
            47  N1a N    17.2222  -24.4953
            48  N2a N    18.4053  -22.4075
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1 #Up
            12   10  12 1
            13   11  13 2
            14   11  14 1
            15   12  15 1
            16   12  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   15  22 1 #Up
            23   22  23 1
            24   22  24 1
            25   18  25 2
            26   19  26 1 #Down
            27   21  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   26  31 1
            32   31  32 1
            33   31  33 2
            34   21  34 2
            35   27  35 1 #Up
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   29  40 2
            41   30  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   30  45 1 #Up
            46   44  46 1
            47   46  47 1
            48   46  48 2
///
ENTRY       D06118                      Drug
NAME        Thyroglobulin (USAN/INN);
            Proloid (TN)
EFFICACY    Thyroid hormone precursor
DBLINKS     CAS: 9010-34-8
            PubChem: 47207776
///
ENTRY       D06119                      Drug
NAME        Thyromedan hydrochloride (USAN)
FORMULA     C21H24I3NO4. HCl
EXACT_MASS  770.8606
MOL_WEIGHT  771.5939
EFFICACY    Thyromimetic
DBLINKS     CAS: 57-65-8
            PubChem: 47207777
            LigandBox: D06119
            NIKKAJI: J244.784C
ATOM        30
            1   C8x C     9.3800  -17.0800
            2   C8y C     9.3800  -18.4800
            3   C8y C    10.5924  -19.1800
            4   C8x C    11.8049  -18.4800
            5   C8y C    11.8049  -17.0800
            6   C8x C    10.5924  -16.3800
            7   O2a O    13.0360  -16.3690
            8   C8y C    14.2412  -17.0647
            9   C8y C    14.2416  -18.4796
            10  C8x C    15.4542  -19.1793
            11  C8y C    16.6665  -18.4789
            12  C8x C    16.6660  -17.0639
            13  C8y C    15.4534  -16.3643
            14  O2a O     8.1676  -19.1800
            15  C1a C     6.9721  -18.4896
            16  X   I    10.5924  -20.5798
            17  X   I    15.4532  -14.9801
            18  X   I    13.0058  -19.1940
            19  C1b C    17.8747  -19.1760
            20  C7a C    19.0666  -18.4873
            21  O7a O    20.2561  -19.1736
            22  O6a O    19.0662  -17.0802
            23  C1b C    21.4459  -18.4860
            24  C1b C    22.6365  -19.1729
            25  N1c N    23.8257  -18.4857
            26  C1b C    25.0166  -19.1728
            27  C1a C    26.2057  -18.4856
            28  C1b C    23.8253  -17.0802
            29  C1a C    25.0186  -16.3907
            30  X   Cl   24.5000  -21.2100
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17    3  16 1
            18   13  17 1
            19    9  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   25  28 1
            30   28  29 1
///
ENTRY       D06120                      Drug
NAME        Thyrotropin alfa (USAN/INN);
            Thyrotropin alfa (genetical recombination) (JAN);
            Thyrotropin human alfa (genetical recombination);
            Thyrogen (TN)
REMARK      Therapeutic category: 7990
            ATC code: H01AB01 V04CJ01
            Product: D06120<JP/US>
EFFICACY    Diagnostic aid, Thyrotropin-releasing hormone receptor agonist
COMMENT     Adjunctive diagnostic tool for serum thyroglobulin testing in well differentiated thyroid cancer
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     CAS: 194100-83-9
            PubChem: 47207778
///
ENTRY       D06121                      Drug
NAME        Thyroxine I 125 (USAN);
            Tetramet (TN)
FORMULA     C15H11I4NO4
EXACT_MASS  768.6873
MOL_WEIGHT  776.87
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 24486-40-6
            PubChem: 47207779
            LigandBox: D06121
            NIKKAJI: J16.713D
ATOM        24
            1   C8y C    27.9498  -18.6535
            2   O2a O    26.7440  -17.9486
            3   C8x C    27.9498  -20.0515
            4   C8x C    29.1672  -17.9486
            5   C8y C    25.5324  -17.2496
            6   C8y C    29.1672  -20.7505
            7   C8y C    30.3788  -18.6535
            8   C8y C    24.3266  -17.9486
            9   C8y C    25.5324  -15.8517
            10  C8y C    30.3788  -20.0515
            11  X   I    29.1672  -22.1483
            12  X   I    31.5903  -17.9486
            13  C8x C    23.1093  -17.2496
            14  X   I    24.3266  -19.3466
            15  C8x C    24.3266  -15.1468
            16  X   I    26.7498  -15.1468
            17  O1a O    31.5903  -20.7446
            18  C8y C    23.1093  -15.8517
            19  C1b C    21.8919  -15.1527
            20  C1c C    20.6802  -15.8517
            21  C6a C    19.4628  -15.1527
            22  N1a N    20.6802  -17.2496
            23  O6a O    18.2513  -15.8517
            24  O6a O    19.4628  -13.7547
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    7  10 1
            25   15  18 1
///
ENTRY       D06122                      Drug
NAME        Thyroxine I 131 (USAN)
FORMULA     C15H11I4NO4
EXACT_MASS  792.6933
MOL_WEIGHT  776.87
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 7019-69-4
            PubChem: 47207780
            LigandBox: D06122
            NIKKAJI: J9.820E
ATOM        24
            1   C8y C    27.9496  -18.6534
            2   O2a O    26.7438  -17.9485
            3   C8x C    27.9496  -20.0514
            4   C8x C    29.1670  -17.9485
            5   C8y C    25.5322  -17.2495
            6   C8y C    29.1670  -20.7504
            7   C8y C    30.3786  -18.6534
            8   C8y C    24.3264  -17.9485
            9   C8y C    25.5322  -15.8516
            10  C8y C    30.3786  -20.0514
            11  X   I    29.1670  -22.1482
            12  X   I    31.5901  -17.9485
            13  C8x C    23.1091  -17.2495
            14  X   I    24.3264  -19.3465
            15  C8x C    24.3264  -15.1467
            16  X   I    26.7496  -15.1467
            17  O1a O    31.5901  -20.7445
            18  C8y C    23.1091  -15.8516
            19  C1b C    21.8918  -15.1526
            20  C1c C    20.6801  -15.8516
            21  C6a C    19.4627  -15.1526
            22  N1a N    20.6801  -17.2495
            23  O6a O    18.2512  -15.8516
            24  O6a O    19.4627  -13.7546
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    7  10 1
            25   15  18 1
///
ENTRY       D06123                      Drug
NAME        Tiacrilast (USAN/INN)
FORMULA     C12H10N2O3S
EXACT_MASS  262.0412
MOL_WEIGHT  262.2844
REMARK      Chemical structure group: DG02905
EFFICACY    Antiallergic
DBLINKS     CAS: 78299-53-3
            PubChem: 47207781
            LigandBox: D06123
            NIKKAJI: J22.781A
ATOM        18
            1   C8x C     8.3300  -18.6200
            2   C8y C     8.3300  -17.2200
            3   C8x C     9.5200  -16.5200
            4   C8y C    10.7800  -17.2200
            5   C8y C    10.7800  -18.6200
            6   C8x C     9.5200  -19.3200
            7   C8y C    11.9700  -16.5200
            8   N4y N    13.1600  -17.2200
            9   C8x C    13.1600  -18.6200
            10  N5x N    11.9700  -19.3200
            11  C2b C    14.3753  -16.5249
            12  O5x O    11.9700  -15.1200
            13  C2b C    15.5637  -17.2177
            14  C6a C    16.7601  -16.5335
            15  O6a O    17.9413  -17.2219
            16  O6a O    16.6962  -15.1205
            17  S2a S     7.1147  -16.5249
            18  C1a C     5.9263  -17.2177
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    7  12 2
            14   11  13 2
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18    2  17 1
            19   17  18 1
///
ENTRY       D06124                      Drug
NAME        Tiacrilast sodium (USAN);
            Tiacrilast sodium hydrate
FORMULA     C12H9N2O3S. Na. H2O
EXACT_MASS  302.0337
MOL_WEIGHT  302.2815
REMARK      Chemical structure group: DG02905
EFFICACY    Antiallergic
DBLINKS     CAS: 111868-63-4
            PubChem: 47207782
            LigandBox: D06124
ATOM        20
            1   C8x C    22.2997  -19.8272
            2   C8y C    22.2997  -18.4206
            3   C8x C    23.4953  -17.7174
            4   C8y C    24.7611  -18.4206
            5   C8y C    24.7611  -19.8272
            6   C8x C    23.4953  -20.5304
            7   C8y C    25.9567  -17.7174
            8   N4y N    27.1523  -18.4206
            9   C8x C    27.1523  -19.8272
            10  N5x N    25.9567  -20.5304
            11  C2b C    28.3733  -17.7223
            12  O5x O    25.9567  -16.3108
            13  C2b C    29.5673  -18.4183
            14  C6a C    30.7693  -17.7309
            15  O6a O    31.9560  -18.4225 #-
            16  O6a O    30.7751  -16.3113
            17  S2a S    21.0787  -17.7223
            18  C1a C    19.8848  -18.4183
            19  Z   Na   33.8818  -18.3410 #+
            20  O0  O    35.1400  -20.6500
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    7  12 2
            14   11  13 2
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18    2  17 1
            19   17  18 1
///
ENTRY       D06125                      Drug
NAME        Tiamenidine (USAN/INN);
            Symcor base TTS (TN)
FORMULA     C8H10ClN3S
EXACT_MASS  215.0284
MOL_WEIGHT  215.7031
REMARK      Chemical structure group: DG01535
EFFICACY    Antihypertensive
COMMENT     Imidazoline derivative
DBLINKS     CAS: 31428-61-2
            PubChem: 47207783
            LigandBox: D06125
            NIKKAJI: J20.515J
ATOM        13
            1   C2y C    19.8011  -16.1724
            2   N2x N    19.8011  -17.5770
            3   C1x C    21.1355  -17.9984
            4   C1x C    21.9783  -16.8747
            5   N1x N    21.1355  -15.7511
            6   N1b N    18.6072  -15.4701
            7   C8y C    17.4133  -16.1724
            8   C8y C    17.4133  -17.5770
            9   C8x C    16.0789  -17.9984
            10  S2x S    15.2361  -16.8747
            11  C8y C    16.0789  -15.7511
            12  X   Cl   15.6495  -14.4137
            13  C1a C    18.5499  -18.4102
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   1 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   11  12 1
            14    8  13 1
///
ENTRY       D06126                      Drug
NAME        Tiamenidine hydrochloride (USAN);
            Symcor (TN)
FORMULA     C8H10ClN3S. HCl
EXACT_MASS  251.0051
MOL_WEIGHT  252.164
REMARK      Chemical structure group: DG01535
EFFICACY    Antihypertensive
COMMENT     Imidazoline derivative
DBLINKS     CAS: 51274-83-0
            PubChem: 47207784
            LigandBox: D06126
            NIKKAJI: J268.948K
ATOM        14
            1   X   Cl   19.5300  -19.1100
            2   C8y C    12.2500  -19.6700
            3   C8y C    12.2500  -18.2700
            4   C8y C    10.8500  -17.8500
            5   S2x S    10.0800  -19.0400
            6   C8x C    10.9200  -20.0900
            7   C1a C    13.4400  -20.5100
            8   X   Cl   10.4300  -16.5900
            9   N1b N    13.4400  -17.5700
            10  C2y C    14.6300  -18.2700
            11  N2x N    14.6472  -19.6699
            12  C1x C    15.9840  -20.0861
            13  C1x C    16.7929  -18.9434
            14  N1x N    15.9561  -17.8210
BOND        14
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     2   6 2
            6     2   7 1
            7     4   8 1
            8     9  10 1
            9     9   3 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
///
ENTRY       D06127                      Drug
NAME        Tiamulin (USP/INN);
            Denagard (TN)
FORMULA     C28H47NO4S
EXACT_MASS  493.3226
MOL_WEIGHT  493.7421
CLASS       Antibacterial
             DG01813  Pleuromutilin
REMARK      Same as: C12065
            Chemical structure group: DG01437
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
COMMENT     Pleuromutilin [CPD:C09169] derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 55297-95-5
            PubChem: 47207785
            ChEBI: 44137
            PDB-CCD: MUL
            LigandBox: D06127
            NIKKAJI: J12.323D
ATOM        34
            1   C1z C    38.1781  -18.0720
            2   C1y C    37.1918  -19.0641
            3   C1y C    38.1781  -16.6656
            4   C1x C    39.4330  -18.7140
            5   C1x C    38.1722  -19.5368
            6   C1z C    35.7853  -19.0641
            7   C5x C    37.8221  -20.3190
            8   C1y C    37.1918  -15.6735
            9   C1a C    39.4737  -16.1285
            10  C1x C    39.2110  -20.1029
            11  C1x C    36.8407  -19.5010
            12  C1y C    34.7932  -18.0661
            13  C1y C    35.7794  -20.4648
            14  C1a C    34.8963  -20.1487
            15  O5x O    37.1860  -21.5678
            16  C1z C    35.7853  -15.6735
            17  O1a O    37.7229  -14.3777
            18  C1x C    34.7932  -16.6656
            19  O7a O    33.4917  -18.6089
            20  C1a C    35.4060  -21.8188
            21  C7a C    32.2779  -17.9028
            22  C1b C    31.0638  -18.6089
            23  O6a O    32.2719  -16.5021
            24  S2a S    29.8501  -17.9028
            25  C1b C    28.6443  -18.5964
            26  C1b C    27.4384  -17.8982
            27  N1c N    26.2325  -18.5964
            28  C1b C    25.0266  -17.8982
            29  C1a C    23.8208  -18.5964
            30  C1b C    26.2325  -19.9926
            31  C1a C    25.0232  -20.6908
            32  C2b C    35.2597  -14.4042
            33  C1a C    34.3838  -15.6735
            34  C2a C    35.2597  -13.0027
BOND        36
            1     3   8 1
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1
            7     6  14 1 #Down
            8     7  15 2
            9     8  16 1
            10    8  17 1 #Up
            11   12  18 1
            12   12  19 1 #Down
            13   13  20 1 #Up
            14   19  21 1
            15   21  22 1
            16   21  23 2
            17   22  24 1
            18    7  10 1
            19   11  13 1
            20   16  18 1
            21   24  25 1
            22    1   2 1
            23   25  26 1
            24    1   3 1
            25   26  27 1
            26    1   4 1
            27   27  28 1
            28    1   5 1 #Up
            29   28  29 1
            30    2   6 1
            31   27  30 1
            32    2   7 1
            33   30  31 1
            34   16  32 1 #Up
            35   16  33 1 #Down
            36   32  34 2
///
ENTRY       D06128                      Drug
NAME        Tiamulin fumarate (USP);
            Dynamutilin (TN)
FORMULA     C28H47NO4S. C4H4O4
EXACT_MASS  609.3335
MOL_WEIGHT  609.8142
CLASS       Antibacterial
             DG01813  Pleuromutilin
REMARK      Chemical structure group: DG01437
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
COMMENT     Veterinary medicine
            Pleuromutilin [CPD:C09169] derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 55297-96-6
            PubChem: 47207786
            ChEBI: 181016
            LigandBox: D06128
            NIKKAJI: J244.449F
ATOM        42
            1   C1z C    33.6982  -18.0720
            2   C1y C    32.7119  -19.0641
            3   C1y C    33.6982  -16.6656
            4   C1x C    34.9531  -18.7140
            5   C1x C    33.6923  -19.5368
            6   C1z C    31.3054  -19.0641
            7   C5x C    33.3422  -20.3190
            8   C1y C    32.7119  -15.6735
            9   C1a C    34.9938  -16.1285
            10  C1x C    34.7311  -20.1029
            11  C1x C    32.3608  -19.5010
            12  C1y C    30.3133  -18.0661
            13  C1y C    31.2995  -20.4648
            14  C1a C    30.4164  -20.1487
            15  O5x O    32.7061  -21.5678
            16  C1z C    31.3054  -15.6735
            17  O1a O    33.2430  -14.3777
            18  C1x C    30.3133  -16.6656
            19  O7a O    29.0118  -18.6089
            20  C1a C    30.9261  -21.8188
            21  C7a C    27.7980  -17.9028
            22  C1b C    26.5840  -18.6089
            23  O6a O    27.7920  -16.5021
            24  S2a S    25.3702  -17.9028
            25  C1b C    24.1644  -18.5964
            26  C1b C    22.9585  -17.8982
            27  N1c N    21.7526  -18.5964
            28  C1b C    20.5467  -17.8982
            29  C1a C    19.3409  -18.5964
            30  C1b C    21.7526  -19.9926
            31  C1a C    20.5433  -20.6908
            32  C2b C    30.7798  -14.4042
            33  C1a C    29.9039  -15.6735
            34  C2a C    30.7798  -13.0028
            35  C6a C    37.7773  -18.6191
            36  C2b C    38.9884  -19.3211
            37  O6a O    36.5663  -19.3211
            38  O6a O    37.7773  -17.2210
            39  C2b C    40.2051  -18.6191
            40  C6a C    41.4161  -19.3211
            41  O6a O    42.6271  -18.6191
            42  O6a O    41.4161  -20.7192
BOND        43
            1     3   8 1
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1
            7     6  14 1 #Down
            8     7  15 2
            9     8  16 1
            10    8  17 1 #Up
            11   12  18 1
            12   12  19 1 #Down
            13   13  20 1 #Up
            14   19  21 1
            15   21  22 1
            16   21  23 2
            17   22  24 1
            18    7  10 1
            19   11  13 1
            20   16  18 1
            21   24  25 1
            22    1   2 1
            23   25  26 1
            24    1   3 1
            25   26  27 1
            26    1   4 1
            27   27  28 1
            28    1   5 1 #Up
            29   28  29 1
            30    2   6 1
            31   27  30 1
            32    2   7 1
            33   30  31 1
            34   16  32 1 #Up
            35   16  33 1 #Down
            36   32  34 2
            37   35  36 1
            38   35  37 1
            39   35  38 2
            40   36  39 2
            41   39  40 1
            42   40  41 1
            43   40  42 2
///
ENTRY       D06129                      Drug
NAME        Tiapamil hydrochloride (USAN)
FORMULA     C26H37NO8S2. HCl. H2O
EXACT_MASS  609.1833
MOL_WEIGHT  610.1801
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
EFFICACY    Vasodilator, Calcium channel blocker
COMMENT     Antianginal
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 87434-83-1
            PubChem: 47207787
            LigandBox: D06129
ATOM        39
            1   C1z C    21.3287  -17.9208
            2   C8y C    20.1245  -18.6222
            3   C1b C    22.5443  -18.6162
            4   C8x C    18.9088  -17.9208
            5   C8x C    20.1245  -20.0250
            6   C1b C    23.7601  -17.9149
            7   C8y C    17.6932  -18.6222
            8   C8x C    18.9088  -20.7321
            9   C1b C    24.9699  -18.6046
            10  C8y C    17.6932  -20.0250
            11  O2a O    16.4716  -17.9208
            12  N1c N    26.1857  -17.9091
            13  O2a O    16.4716  -20.7321
            14  C1a C    15.2558  -18.6222
            15  C1b C    27.4014  -18.5988
            16  C1a C    26.1857  -16.5006
            17  C1a C    15.2558  -20.0308
            18  C1b C    28.6172  -17.9031
            19  C8y C    29.8211  -18.5929
            20  C8x C    31.0369  -17.8915
            21  C8x C    29.8271  -19.9899
            22  C8y C    32.2469  -18.5871
            23  C8x C    31.0427  -20.6913
            24  C8y C    32.2527  -19.9840
            25  O2a O    33.4625  -17.8800
            26  C1a C    34.6841  -18.5755
            27  O2a O    33.4613  -20.6743
            28  C1a C    34.6561  -19.9772
            29  S2x S    22.5468  -17.2253
            30  C1x C    22.5535  -15.8245
            31  C1x C    21.3438  -15.1183
            32  C1x C    20.0557  -15.8138
            33  S2x S    20.1189  -17.2146
            34  O3c O    18.7179  -17.2253
            35  O3c O    19.1382  -16.2447
            36  O3c O    23.5274  -16.2447
            37  O3c O    23.9476  -17.2253
            38  X   Cl   21.0700  -22.8900
            39  O0  O    26.6700  -22.9600
BOND        39
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   25  26 1
            26    8  10 1
            27   23  24 2
            28   24  27 1
            29   27  28 1
            30    1  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35    1  33 1
            36   33  34 2
            37   33  35 2
            38   29  36 2
            39   29  37 2
///
ENTRY       D06130                      Drug
NAME        Tiazofurin (USAN);
            Tiazofurine (INN)
FORMULA     C9H12N2O5S
EXACT_MASS  260.0467
MOL_WEIGHT  260.267
REMARK      Same as: C22196
            ATC code: L01XX18
EFFICACY    Antineoplastic, Antimetabolite
TARGET      IMPDH [HSA:3614 3615] [KO:K00088]
INTERACTION  
DBLINKS     CAS: 60084-10-8
            PubChem: 47207788
            ChEBI: 90239
            PDB-CCD: TIZ
            LigandBox: D06130
            NIKKAJI: J33.073F
ATOM        17
            1   C1y C    12.6700  -18.5500
            2   C1y C    14.0700  -18.5500
            3   C1y C    14.5026  -17.2185
            4   O2x O    13.3700  -16.3956
            5   C1y C    12.2374  -17.2185
            6   C1b C    10.9178  -16.7897
            7   C8y C    15.8222  -16.7897
            8   O1a O    11.8471  -19.6826
            9   O1a O    14.8929  -19.6826
            10  O1a O     9.8735  -17.7299
            11  N5x N    16.9583  -17.6150
            12  C8y C    18.0943  -16.7896
            13  C8x C    17.6603  -15.4542
            14  S2x S    16.2561  -15.4542
            15  C5a C    19.3975  -17.2135
            16  N1a N    20.4308  -16.2837
            17  O5a O    19.6893  -18.5876
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     1   8 1 #Down
            9     2   9 1 #Down
            10    6  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    7  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D06131                      Drug
NAME        Tiazuril (USAN/INN)
FORMULA     C17H14ClN3O2S
EXACT_MASS  359.0495
MOL_WEIGHT  359.83
EFFICACY    Coccidiostat (for poultry)
DBLINKS     CAS: 35319-70-1
            PubChem: 47207789
            ChEBI: 169904
            LigandBox: D06131
            NIKKAJI: J19.682G
ATOM        24
            1   C8y C    10.1500  -19.4600
            2   C8x C    10.1500  -18.0600
            3   C8x C    11.3400  -17.3600
            4   C8y C    12.6000  -18.0600
            5   C8x C    12.6000  -19.4600
            6   C8x C    11.3400  -20.1600
            7   S2a S    13.7900  -17.3600
            8   C8y C    14.9800  -18.0600
            9   C8y C    14.9800  -19.4600
            10  C8y C    16.2400  -17.3600
            11  C8x C    17.4300  -18.0600
            12  C8y C    17.4300  -19.4600
            13  C8x C    16.2400  -20.1600
            14  X   Cl    8.9347  -20.1551
            15  N4y N    18.6453  -20.1551
            16  C1a C    13.7734  -20.1700
            17  C1a C    16.2572  -15.9601
            18  C8y C    18.6511  -21.5597
            19  N4x N    19.8664  -22.2547
            20  C8y C    21.0759  -21.5497
            21  C8x C    21.0701  -20.1451
            22  N5x N    19.8548  -19.4501
            23  O5x O    17.4184  -22.2785
            24  O5x O    22.2912  -22.2446
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    1  14 1
            16   12  15 1
            17    9  16 1
            18   10  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   15  22 1
            25   18  23 2
            26   20  24 2
///
ENTRY       D06132                      Drug
NAME        Tibenelast sodium (USAN)
FORMULA     C13H13O4S. Na
EXACT_MASS  288.0432
MOL_WEIGHT  288.2947
EFFICACY    Antiasthmatic, Bronchodilator
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 105102-18-9
            PubChem: 47207790
            LigandBox: D06132
ATOM        19
            1   C8y C    11.8300  -17.2200
            2   C8y C    11.8300  -18.6200
            3   C8x C    13.0424  -19.3200
            4   C8y C    14.2549  -18.6200
            5   C8y C    14.2549  -17.2200
            6   C8x C    13.0424  -16.5200
            7   C8x C    15.5864  -19.0526
            8   C8y C    16.4093  -17.9200
            9   S2x S    15.5864  -16.7874
            10  O2a O    10.6176  -16.5200
            11  C1b C     9.4221  -17.2104
            12  C1a C     8.2347  -16.5249
            13  O2a O    10.6176  -19.3200
            14  C1b C     9.4221  -18.6296
            15  C1a C     8.2347  -19.3151
            16  C6a C    17.7800  -17.9200
            17  O6a O    18.4800  -19.1324 #-
            18  O6a O    18.4800  -16.7076
            19  Z   Na   20.5100  -19.1100 #+
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17    8  16 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D06133                      Drug
NAME        Tibric acid (USAN/INN)
FORMULA     C14H18ClNO4S
EXACT_MASS  331.0645
MOL_WEIGHT  331.815
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic
INTERACTION  
DBLINKS     CAS: 37087-94-8
            PubChem: 47207791
            LigandBox: D06133
            NIKKAJI: J16.711H
ATOM        21
            1   C1y C    11.5500  -17.0800
            2   C1x C    11.5500  -18.4800
            3   C1y C    12.7624  -19.1800
            4   C1x C    13.9749  -18.4800
            5   N1y N    13.9749  -17.0800
            6   C1x C    12.7624  -16.3800
            7   C8x C    16.3997  -18.4800
            8   C8y C    16.3997  -17.0800
            9   S4a S    15.1873  -16.3800
            10  C8x C    17.6122  -19.1800
            11  C8y C    18.8246  -18.4800
            12  C8y C    18.8246  -17.0800
            13  C8x C    17.6122  -16.3800
            14  C1a C    12.7624  -20.5798
            15  C1a C    10.3376  -16.3800
            16  O3c O    16.1773  -15.3901
            17  O3c O    14.1974  -15.3901
            18  X   Cl   20.0411  -19.1823
            19  C6a C    20.0411  -16.3777
            20  O6a O    21.2386  -17.0692
            21  O6a O    20.0411  -14.9802
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    3  14 1 #Up
            16    1  15 1 #Up
            17    9  16 2
            18    9  17 2
            19   11  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       D06134                      Drug
NAME        Tibrofan (USAN/INN)
FORMULA     C11H6Br3NOS
EXACT_MASS  436.772
MOL_WEIGHT  439.9484
EFFICACY    Disinfectant
DBLINKS     CAS: 15686-72-3
            PubChem: 47207792
            LigandBox: D06134
            NIKKAJI: J8.994J
ATOM        17
            1   C8x C    27.4693  -18.2636
            2   C8y C    27.4693  -19.6704
            3   C8x C    28.6876  -20.3738
            4   C8x C    29.9060  -19.6704
            5   C8y C    29.9060  -18.2636
            6   C8x C    28.6876  -17.5602
            7   X   Br   26.2510  -20.3738
            8   N1b N    31.1431  -17.5491
            9   C5a C    32.3541  -18.2482
            10  C8y C    33.5422  -17.5621
            11  O5a O    32.3545  -19.6700
            12  C8x C    34.6483  -18.3994
            13  C8y C    35.7833  -17.6066
            14  C8y C    35.3800  -16.2122
            15  S2x S    33.9958  -16.2565
            16  X   Br   37.0780  -18.0534
            17  X   Br   36.2477  -15.0629
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   14  17 1
///
ENTRY       D06135                      Drug
NAME        Ticabesone propionate (USAN)
FORMULA     C25H32F2O5S
EXACT_MASS  482.1939
MOL_WEIGHT  482.5804
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 73205-13-7
            PubChem: 47207793
            LigandBox: D06135
ATOM        33
            1   C1y C    32.1381  -18.9808
            2   C1z C    30.9764  -18.2964
            3   C1y C    33.2997  -18.3138
            4   C1x C    32.1381  -20.3266
            5   C1z C    29.8089  -18.9694
            6   C1y C    30.9879  -16.9565
            7   C1z C    33.3170  -16.9738
            8   C1x C    35.6289  -18.3426
            9   C1y C    30.9648  -20.9937
            10  C2y C    29.8032  -20.3151
            11  C2x C    28.6415  -18.2908
            12  C1x C    32.1612  -16.2894
            13  C1z C    34.4902  -16.3181
            14  C1y C    35.6460  -17.0025
            15  C2x C    28.6415  -20.9878
            16  C2x C    27.4684  -18.9694
            17  C5a C    35.7956  -15.2862
            18  O7a O    34.4959  -14.6159
            19  C5x C    27.4684  -20.3151
            20  O5x O    26.3067  -20.9878
            21  X   F    30.9534  -19.5846
            22  C1a C    29.8089  -17.5889
            23  C1a C    33.3170  -15.5932
            24  X   F    30.9567  -22.4207
            25  O1a O    29.7670  -16.2387
            26  O5a O    37.0193  -15.9313
            27  S2a S    35.7421  -13.8998
            28  C1a C    36.9476  -13.1400
            29  C7a C    33.3453  -13.8385
            30  C1b C    32.0808  -14.4541
            31  O6a O    33.3047  -12.4373
            32  C1a C    30.9199  -13.6699
            33  C1a C    37.0430  -17.0025
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 2
            16   13  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   19  20 2
            20    7  12 1
            21    9  10 1
            22   13  14 1
            23   16  19 1
            24    2  21 1 #Down
            25    5  22 1 #Up
            26    7  23 1 #Up
            27    9  24 1 #Down
            28    6  25 1 #Up
            29   17  26 2
            30   17  27 1
            31   27  28 1
            32   18  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   14  33 1 #Down
///
ENTRY       D06136                      Drug
NAME        Ticarbodine (USAN)
FORMULA     C15H19F3N2S
EXACT_MASS  316.1221
MOL_WEIGHT  316.385
EFFICACY    Anthelmintic
DBLINKS     CAS: 31932-09-9
            PubChem: 47207794
            LigandBox: D06136
ATOM        21
            1   C8y C    20.7241  -17.8574
            2   C8x C    20.7241  -19.2579
            3   C8x C    21.9369  -19.9582
            4   C8x C    23.1499  -19.2579
            5   C8y C    23.1499  -17.8574
            6   C8x C    21.9369  -17.1571
            7   N1b N    24.3815  -17.1461
            8   C1d C    19.5112  -17.1571
            9   X   F    18.2982  -16.4568
            10  X   F    20.2169  -15.9345
            11  X   F    18.8167  -18.3603
            12  C2c C    25.5872  -17.8420
            13  N1y N    26.7700  -17.1590
            14  S0  S    25.5876  -19.2575
            15  C1y C    27.9560  -17.8437
            16  C1x C    29.1685  -17.1437
            17  C1x C    29.1684  -15.7437
            18  C1x C    27.9824  -15.0590
            19  C1y C    26.7700  -15.7590
            20  C1a C    27.9562  -19.2498
            21  C1a C    25.5313  -15.0436
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   15  20 1
            22   19  21 1
///
ENTRY       D06137                      Drug
NAME        Ticarcillin cresyl sodium (USAN)
FORMULA     C22H21N2O6S2. Na
EXACT_MASS  496.0739
MOL_WEIGHT  496.5317
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA13
            Chemical structure group: DG00527
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 59070-06-3
            PubChem: 47207795
            LigandBox: D06137
            NIKKAJI: J14.686B
ATOM        33
            1   C1y C    30.3259   -6.6392
            2   C5x C    30.3259   -8.0275
            3   N1y N    31.7142   -8.0275
            4   C1y C    31.7142   -6.6392
            5   C1y C    33.0333   -8.4439
            6   C1z C    33.8660   -7.3334
            7   S2x S    33.0333   -6.2227
            8   C1a C    34.8379   -8.3052
            9   C1a C    34.8379   -6.3615
            10  C6a C    33.5191   -9.8324
            11  O6a O    34.9073   -9.8324 #-
            12  O6a O    32.6860  -10.9432
            13  N1b N    29.1458   -5.9449
            14  C5a C    27.9656   -6.6392
            15  O5x O    29.1458   -8.7217
            16  O5a O    27.9656   -8.0275
            17  C1c C    26.7162   -5.9449
            18  C7a C    25.5018   -6.6730
            19  C8y C    26.7626   -4.5176
            20  O7a O    24.2577   -5.9818
            21  O6a O    25.4552   -8.0792
            22  C8x C    27.9004   -3.6616
            23  C8x C    27.4380   -2.3149
            24  S2x S    26.0143   -2.3386
            25  C8x C    25.5968   -3.6999
            26  C8y C    23.0946   -6.6788
            27  C8x C    21.8630   -5.9944
            28  C8x C    20.6622   -6.7142
            29  C8y C    20.6152   -8.1140
            30  C8x C    21.9168   -8.7984
            31  C8x C    23.1176   -8.0786
            32  C1a C    19.4286   -8.8042
            33  Z   Na   36.3227   -9.9108 #+
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
            28   20  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
///
ENTRY       D06138                      Drug
NAME        Ticarcillin monosodium (USP);
            Ticarcillin monosodium hydrate
FORMULA     C15H15N2O6S2. Na. H2O
EXACT_MASS  424.0375
MOL_WEIGHT  424.4244
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA13
            Chemical structure group: DG00527
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 47207796
            LigandBox: D06138
ATOM        27
            1   C1y C    16.9564   -6.6394
            2   C5x C    16.9564   -8.0278
            3   N1y N    18.3448   -8.0278
            4   C1y C    18.3448   -6.6394
            5   C1y C    19.6639   -8.4442
            6   C1z C    20.4967   -7.3336
            7   S2x S    19.6639   -6.2229
            8   C1a C    21.4686   -8.3055
            9   C1a C    21.4686   -6.3617
            10  C6a C    20.1497   -9.8327
            11  O6a O    21.5380   -9.8327 #-
            12  O6a O    19.3166  -10.9435
            13  N1b N    15.7763   -5.9451
            14  C5a C    14.5961   -6.6394
            15  O5x O    15.7763   -8.7220
            16  O5a O    14.5961   -8.0278
            17  C1c C    13.3466   -5.9451
            18  C6a C    12.1322   -6.6732
            19  C8y C    13.3930   -4.5177
            20  O6a O    10.8880   -5.9820
            21  O6a O    12.0856   -8.0795
            22  C8x C    14.5309   -3.6617
            23  C8x C    14.0684   -2.3150
            24  S2x S    12.6447   -2.3387
            25  C8x C    12.2272   -3.7000
            26  Z   Na   22.9534   -9.9111 #+
            27  O0  O    26.6000   -8.3300
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
///
ENTRY       D06139                      Drug
NAME        Ticlatone (USAN/INN)
FORMULA     C7H4ClNOS
EXACT_MASS  184.9702
MOL_WEIGHT  185.6308
REMARK      ATC code: D01AE08
EFFICACY    Antifungal
DBLINKS     CAS: 70-10-0
            PubChem: 47207797
            LigandBox: D06139
            NIKKAJI: J4.873I
ATOM        11
            1   C8y C    10.5000  -16.4500
            2   C8x C    10.5000  -17.8500
            3   C8x C    11.7124  -18.5500
            4   C8y C    12.9249  -17.8500
            5   C8y C    12.9249  -16.4500
            6   C8x C    11.7124  -15.7500
            7   C8y C    14.2564  -18.2826
            8   N4x N    15.0793  -17.1500
            9   S2x S    14.2564  -16.0174
            10  O5x O    14.6875  -19.6094
            11  X   Cl    9.2876  -15.7500
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12    1  11 1
///
ENTRY       D06140                      Drug
NAME        Ticolubant (USAN/INN)
FORMULA     C23H19Cl2NO3S
EXACT_MASS  459.0463
MOL_WEIGHT  460.3729
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antipsoriatic, Leukotriene B4 receptor antagonist
TARGET      LTB4R [HSA:1241 56413] [KO:K04296 K04297]
DBLINKS     CAS: 154413-61-3
            PubChem: 47207798
            LigandBox: D06140
ATOM        30
            1   C8x C     9.1700  -15.4700
            2   C8y C     9.1700  -16.8700
            3   N5x N    10.3824  -17.5700
            4   C8y C    11.5949  -16.8700
            5   C8y C    11.5949  -15.4700
            6   C8x C    10.3824  -14.7700
            7   O2a O    12.8260  -14.7590
            8   C2b C    12.8260  -17.5810
            9   C1b C     7.9576  -17.5700
            10  S2a S     6.7621  -16.8796
            11  C8y C     5.5747  -17.5651
            12  C8y C     4.3835  -16.8771
            13  C8x C     3.1710  -17.5769
            14  C8x C     3.1708  -18.9769
            15  C8x C     4.3620  -19.6649
            16  C8y C     5.5745  -18.9651
            17  X   Cl    4.3835  -15.4702
            18  X   Cl    6.8080  -19.6776
            19  C1b C    14.0312  -15.4547
            20  C1b C    15.2135  -14.7719
            21  C2b C    14.0312  -16.8853
            22  C6a C    15.2135  -17.5681
            23  C8y C    15.2135  -13.3702
            24  C8x C    16.4082  -12.6802
            25  C8x C    16.4080  -11.2802
            26  C8x C    15.1955  -10.5803
            27  C8x C    14.0007  -11.2704
            28  C8x C    14.0009  -12.6704
            29  O6a O    16.4075  -16.8788
            30  O6a O    15.2135  -18.9698
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   12  17 1
            19   16  18 1
            20    7  19 1
            21   19  20 1
            22    8  21 2
            23   21  22 1
            24   20  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   22  29 1
            32   22  30 2
///
ENTRY       D06141                      Drug
NAME        Tidembersat (USAN/INN)
FORMULA     C20H19F2NO4
EXACT_MASS  375.1282
MOL_WEIGHT  375.366
EFFICACY    Antimigraine
DBLINKS     CAS: 175013-73-7
            PubChem: 47207799
            LigandBox: D06141
ATOM        27
            1   C8x C     9.3800  -17.1500
            2   C8y C     9.3800  -18.5500
            3   C8x C    10.5924  -19.2500
            4   C8y C    11.8049  -18.5500
            5   C8y C    11.8049  -17.1500
            6   C8x C    10.5924  -16.4500
            7   C1y C    13.0173  -19.2500
            8   C1y C    14.2297  -18.5500
            9   C1z C    14.2297  -17.1500
            10  O2x O    13.0173  -16.4500
            11  C5a C     8.1676  -19.2500
            12  C1a C     6.9721  -18.5596
            13  O5a O     8.1675  -20.6498
            14  N1b N    13.0173  -20.6500
            15  O1a O    15.4273  -19.2415
            16  C1a C    15.4273  -16.4585
            17  C1a C    15.4273  -17.8415
            18  C5a C    14.2318  -21.3512
            19  O5a O    15.4283  -20.6602
            20  C8y C    14.2318  -22.7498
            21  C8x C    13.0031  -23.4595
            22  C8y C    13.0033  -24.8595
            23  C8x C    14.2158  -25.5593
            24  C8y C    15.4446  -24.8497
            25  C8x C    15.4444  -23.4497
            26  X   F    11.8076  -25.5500
            27  X   F    16.6762  -25.5607
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15    7  14 1 #Up
            16    8  15 1 #Down
            17    9  16 1
            18    9  17 1
            19   14  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   22  26 1
            29   24  27 1
///
ENTRY       D06142                      Drug
NAME        Tifacogin (USAN/INN)
FORMULA     C1400H2167N395O422S23
EXACT_MASS  32000.3827
MOL_WEIGHT  32021.0743
SEQUENCE    ADSEEDEEHT IITDTELPPL KLMHSFCAFK ADDGPCKAIM KRFFFNIFTR QCEEFIYGGC
            EGNQNRFESL EECKKMCTRD NANRIIKTTL QQEKPDFCFL EEDPGICRGY ITRYFYNNQT
            KQCERFKYGG CLGNMNNFET LEECKNICED GPNGFQVDNY GTQLNAVNNS LTPQSTKVPS
            LFEFHGPSWC LTPADRGLCR ANENRFYYNS VIGKCRPFKY SGCGGNENNF TSKQECLRAC
            KKGFIQRISK GGLIKTKRKR KKQRVKIAYE EIFVKNM
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
              DG01662  Factor Xa inhibitor
EFFICACY    Anticoagulant, Lipoprotein associated coagulation inhibitor
COMMENT     recombinant tissue factor pathway inhibitor [HSA:7035] [KO:K03909]
TARGET      F3 (CD142) [HSA:2152] [KO:K03901]
            F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 148883-56-1
            PubChem: 47207800
///
ENTRY       D06143                      Drug
NAME        Tifurac sodium (USAN)
FORMULA     C18H13O4S. Na. xH2O
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
EFFICACY    Analgesic
INTERACTION  
DBLINKS     CAS: 102488-97-1
            PubChem: 47207801
            LigandBox: D06143
ATOM        25
            1   C8x C    19.7536  -17.1757
            2   C8y C    19.7536  -18.5778
            3   C8x C    20.9678  -19.2788
            4   C8x C    22.1821  -18.5778
            5   C8y C    22.1821  -17.1757
            6   C8x C    20.9678  -16.4747
            7   C8y C    24.6105  -18.5778
            8   C8y C    24.6105  -17.1757
            9   C5a C    23.3963  -16.4747
            10  C8y C    25.8248  -19.2788
            11  C8x C    27.0390  -18.5778
            12  C8y C    27.0390  -17.1757
            13  C8x C    25.8248  -16.4747
            14  O5a O    23.3963  -15.0726
            15  S2a S    18.5395  -19.2788
            16  C1a C    17.3422  -18.5874
            17  C1b C    28.2573  -16.4724
            18  C6a C    29.4566  -17.1649
            19  O6a O    30.6446  -16.4790 #-
            20  O6a O    29.4567  -18.5775
            21  O2x O    23.5686  -19.5160
            22  C8x C    24.1389  -20.7969
            23  C8x C    25.5333  -20.6503
            24  Z   Na   32.5125  -16.4747 #+
            25  O0  O    33.1100  -19.4600
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    2  15 1
            17   15  16 1
            18   12  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22    7  21 1
            23   21  22 1
            24   22  23 2
            25   10  23 1
BRACKET     1    31.0800  -20.3000   31.0800  -18.5500
            1    33.7400  -18.5500   33.7400  -20.3000
            1  x
  ORIGINAL  1   25
  REPEAT    1 
///
ENTRY       D06144                      Drug
NAME        Tigemonam dicholine (USAN);
            Tigemen (TN)
FORMULA     C12H13N5O9S2. (C5H14NO)2
EXACT_MASS  643.2305
MOL_WEIGHT  643.7312
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
EFFICACY    Antibacterial
COMMENT     beta-Lactam, monobactam
TARGET      penicillin binding protein
DBLINKS     CAS: 102916-21-2
            PubChem: 47207802
            LigandBox: D06144
ATOM        42
            1   C1b C    24.7820  -24.2737
            2   N1d N    23.5969  -23.5766 #+
            3   C1b C    25.9672  -23.5766
            4   C1a C    22.3420  -24.2737
            5   C1a C    23.5969  -22.1126
            6   O1a O    27.1523  -24.2737
            7   C1a C    23.5969  -24.9709
            8   C2c C     9.6600  -24.4300
            9   C5a C    10.8500  -25.1300
            10  C8y C     8.4000  -25.1300
            11  N1b N    12.0400  -24.4300
            12  O5a O    10.8500  -26.5300
            13  C1y C    13.2300  -25.1300
            14  N2b N     9.6600  -22.9600
            15  O2a O    10.8500  -22.2600
            16  C1b C    10.8500  -20.8600
            17  C8x C     7.2800  -24.2900
            18  S2x S     6.1600  -25.1300
            19  C8y C     6.5800  -26.4600
            20  N5x N     7.9800  -26.4600
            21  N1a N     5.7400  -27.5800
            22  C5x C    13.2300  -26.5300
            23  N1y N    14.6300  -26.5300
            24  C1z C    14.6300  -25.1300
            25  O5x O    12.2500  -27.5100
            26  O2a O    15.8200  -27.2300
            27  C6a C    12.0624  -20.1600
            28  O6a O    13.2579  -20.8504 #-
            29  O6a O    12.0625  -18.7602
            30  S4a S    17.0381  -26.5399
            31  O1d O    18.1680  -25.6899 #-
            32  O1d O    17.7381  -27.7523
            33  O1d O    16.3381  -25.3274
            34  C1a C    15.6199  -24.1401
            35  C1a C    14.0942  -23.8366
            36  C1b C    24.7820  -24.2737
            37  N1d N    23.5969  -23.5766 #+
            38  C1a C    22.3420  -24.2737
            39  C1a C    23.5969  -22.1126
            40  C1a C    23.5969  -24.9709
            41  C1b C    25.9672  -23.5766
            42  O1a O    27.1523  -24.2737
BOND        41
            1     8   9 1
            2     8  10 1
            3     9  11 1
            4     9  12 2
            5    13  11 1 #Up
            6     8  14 2
            7    14  15 1
            8    15  16 1
            9    10  17 2
            10   17  18 1
            11   18  19 1
            12   19  20 2
            13   10  20 1
            14   19  21 1
            15   13  22 1
            16   22  23 1
            17   23  24 1
            18   13  24 1
            19   22  25 2
            20   23  26 1
            21   16  27 1
            22   27  28 1
            23   27  29 2
            24   26  30 1
            25   30  31 1
            26   30  32 2
            27   30  33 2
            28   24  34 1
            29   24  35 1
            30    1   2 1
            31    1   3 1
            32    2   4 1
            33    2   5 1
            34    3   6 1
            35    2   7 1
            36   36  37 1
            37   36  41 1
            38   37  38 1
            39   37  39 1
            40   41  42 1
            41   37  40 1
BRACKET     1    20.3700  -26.4600   20.3700  -20.9300
            1    28.2800  -20.9300   28.2800  -26.4600
            1  2
  ORIGINAL  1    1   2   4   5   7   3   6
  REPEAT    1   36  37  38  39  40  41  42
///
ENTRY       D06145                      Drug
NAME        Tigestol (USAN/INN)
FORMULA     C20H28O
EXACT_MASS  284.214
MOL_WEIGHT  284.4357
EFFICACY    Contraceptive
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 896-71-9
            PubChem: 47207803
            LigandBox: D06145
            NIKKAJI: J7.160I
ATOM        21
            1   C1x C    26.5293  -18.3391
            2   C1x C    26.5293  -19.7391
            3   C1x C    27.7417  -20.4390
            4   C2y C    28.9541  -19.7391
            5   C2y C    28.9541  -18.3391
            6   C1x C    27.7417  -17.6392
            7   C1x C    30.1665  -20.4390
            8   C1x C    31.3788  -19.7391
            9   C1y C    31.3788  -18.3391
            10  C1y C    30.1665  -17.6392
            11  C1y C    32.5913  -17.6392
            12  C1z C    32.5913  -16.2392
            13  C1x C    31.3788  -15.5393
            14  C1x C    30.1665  -16.2392
            15  C1a C    32.5913  -14.8393
            16  C1x C    35.0161  -17.6392
            17  C1x C    35.0161  -16.2392
            18  C1z C    33.8037  -15.5392
            19  O1a O    33.8037  -13.8600
            20  C3b C    35.0161  -14.8392
            21  C3a C    36.2286  -14.1392
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1 #Up
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   18  19 1 #Up
            23   18  20 1 #Down
            24   20  21 3
///
ENTRY       D06146                      Drug
NAME        Tiletamine hydrochloride (USP)
FORMULA     C12H17NOS. HCl
EXACT_MASS  259.0798
MOL_WEIGHT  259.7954
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Chemical structure group: DG01380
EFFICACY    Anesthetic, Anticonvulsant
COMMENT     Phencyclidine derivative
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 14176-50-2
            PubChem: 47207804
            LigandBox: D06146
            NIKKAJI: J244.780K
ATOM        16
            1   C1x C    27.2312  -17.2214
            2   C1x C    27.2312  -18.6215
            3   C1x C    28.4437  -19.3216
            4   C1x C    29.6563  -18.6215
            5   C1z C    29.6563  -17.2214
            6   C5x C    28.4437  -16.5214
            7   C8y C    30.8875  -16.5104
            8   C8x C    32.2128  -16.9230
            9   C8x C    33.0170  -15.7893
            10  C8x C    32.1875  -14.6742
            11  S2x S    30.8705  -15.1186
            12  N1b N    30.8688  -17.9215
            13  C1b C    30.8389  -19.3211
            14  C1a C    32.0601  -20.0616
            15  O5x O    28.4437  -15.1215
            16  X   Cl   36.1219  -17.9215
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16    6  15 2
///
ENTRY       D06147                      Drug
NAME        Tilidine hydrochloride (USAN);
            Valoron (TN)
FORMULA     C17H23NO2. HCl
EXACT_MASS  309.1496
MOL_WEIGHT  309.831
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AX01
            Chemical structure group: DG00823
EFFICACY    Analgesic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 27107-79-5
            PubChem: 47207805
            LigandBox: D06147
            NIKKAJI: J410.859K
ATOM        21
            1   C2x C    18.9700  -15.4000
            2   C2x C    18.9700  -16.8000
            3   C1x C    20.1824  -17.5000
            4   C1x C    21.3949  -16.8000
            5   C1z C    21.3949  -15.4000
            6   C1y C    20.1824  -14.7000
            7   C8y C    23.4660  -13.9190
            8   C8x C    24.6712  -14.6147
            9   C8x C    25.8835  -13.9146
            10  C8x C    25.8835  -12.5146
            11  C8x C    24.6783  -11.8189
            12  C8x C    23.4659  -12.5190
            13  N1c N    20.1824  -13.3002
            14  C1a C    18.9532  -12.5903
            15  C1a C    21.3780  -12.6098
            16  C7a C    22.6073  -16.1000
            17  O7a O    22.6110  -17.5000
            18  O6a O    23.8208  -15.3972
            19  C1b C    23.8246  -18.1963
            20  C1a C    23.8284  -19.5997
            21  X   Cl   27.7200  -16.8700
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1 #Up
            15   13  14 1
            16   13  15 1
            17    5  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
///
ENTRY       D06148                      Drug
NAME        Tilomisole (USAN/INN)
FORMULA     C17H11ClN2O2S
EXACT_MASS  342.023
MOL_WEIGHT  342.7994
EFFICACY    Immunomodulator
DBLINKS     CAS: 58433-11-7
            PubChem: 47207806
            PDB-CCD: R2D
            LigandBox: D06148
            NIKKAJI: J22.806K
ATOM        23
            1   C8y C    29.3302  -15.3303
            2   N4y N    30.7302  -15.3303
            3   C8y C    31.1628  -13.9987
            4   N5x N    30.0302  -13.1758
            5   C8y C    28.8976  -13.9987
            6   C8x C    27.5282  -13.7076
            7   C8x C    26.5914  -14.7480
            8   C8x C    27.0240  -16.0796
            9   C8x C    28.3934  -16.3707
            10  C8y C    31.8629  -16.1532
            11  C8y C    32.9956  -15.3303
            12  S2x S    32.5629  -13.9987
            13  C8y C    31.8631  -17.5702
            14  C8x C    30.6411  -18.2760
            15  C8x C    30.6413  -19.6760
            16  C8y C    31.8539  -20.3758
            17  C8x C    33.0759  -19.6701
            18  C8x C    33.0756  -18.2701
            19  X   Cl   31.8541  -21.7703
            20  C1b C    34.2080  -16.0303
            21  C6a C    35.4204  -15.3303
            22  O6a O    35.4204  -13.9303
            23  O6a O    36.6324  -16.0300
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 1
            12   10  11 2
            13   11  12 1
            14    3  12 1
            15   10  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22   16  19 1
            23   11  20 1
            24   20  21 1
            25   21  22 2
            26   21  23 1
///
ENTRY       D06149                      Drug
NAME        Tilorone hydrochloride (USAN)
FORMULA     C25H34N2O3. 2HCl
EXACT_MASS  482.2103
MOL_WEIGHT  483.4709
REMARK      ATC code: J05AX19
EFFICACY    Antiviral
DBLINKS     CAS: 27591-69-1
            PubChem: 47207807
            ChEBI: 147356
            LigandBox: D06149
            NIKKAJI: J2.199.890G
ATOM        32
            1   C8y C    35.4200  -17.2900
            2   C8y C    34.0200  -17.2900
            3   C8y C    33.6000  -15.9600
            4   C5x C    34.7200  -15.1200
            5   C8y C    35.8400  -15.9600
            6   C8x C    37.2400  -15.6800
            7   C8y C    38.1500  -16.7300
            8   C8x C    37.7300  -18.0600
            9   C8x C    36.3300  -18.3400
            10  C8x C    33.1100  -18.3400
            11  C8x C    31.7100  -18.0600
            12  C8y C    31.2900  -16.7300
            13  C8x C    32.2000  -15.6800
            14  O5x O    34.7200  -13.7200
            15  O2a O    39.3997  -16.0395
            16  O2a O    30.0169  -16.0837
            17  C1b C    28.8580  -16.8502
            18  C1b C    27.5849  -16.2040
            19  C1b C    40.5847  -16.7650
            20  C1b C    41.8344  -16.0746
            21  N1c N    43.0194  -16.8000
            22  N1c N    26.4260  -16.9705
            23  C1b C    25.1530  -16.3242
            24  C1b C    44.2691  -16.1096
            25  C1a C    45.4541  -16.8350
            26  C1b C    43.0215  -18.1948
            27  C1a C    44.2065  -18.9202
            28  C1b C    26.4728  -18.3644
            29  C1a C    25.3139  -19.1310
            30  C1a C    23.9941  -17.0907
            31  X   Cl   39.8300  -20.0900
            32  X   Cl   39.8300  -20.0900
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    2  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    3  13 2
            16    4  14 2
            17    7  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   18  22 1
            25   22  23 1
            26   21  24 1
            27   24  25 1
            28   21  26 1
            29   26  27 1
            30   22  28 1
            31   28  29 1
            32   23  30 1
BRACKET     1    38.0800  -21.0000   38.0800  -19.1100
            1    40.8800  -19.1100   40.8800  -21.0000
            1  2
  ORIGINAL  1   31
  REPEAT    1   32
///
ENTRY       D06150                      Drug
NAME        Timcodar dimesylate (USAN)
FORMULA     C43H45ClN4O6. (CH4SO3)2
EXACT_MASS  940.279
MOL_WEIGHT  941.5049
EFFICACY    Antineoplastic
COMMENT     Used in adjuvant chemotherapy regimens to treat or prevent emergence of multidrug resistant cancers (multidrug resistance inhibitor)
DBLINKS     CAS: 183313-30-6
            PubChem: 47207808
            LigandBox: D06150
ATOM        64
            1   C8y C    20.1837  -16.8469
            2   C5a C    21.3729  -17.5267
            3   C8x C    18.9879  -17.5453
            4   C8x C    20.1837  -15.4624
            5   C5a C    22.5498  -16.8406
            6   C8y C    17.7988  -16.8469
            7   C8y C    18.9879  -14.7768
            8   N1c N    23.7390  -17.5390
            9   C8y C    17.7988  -15.4624
            10  O2a O    16.6095  -17.5267
            11  O2a O    18.9818  -13.4111
            12  O2a O    16.6156  -14.8455
            13  C1a C    15.4328  -16.8342
            14  C1a C    20.1648  -12.7189
            15  C1a C    16.6156  -13.4111
            16  O5a O    21.3795  -18.9358
            17  O5a O    22.5512  -15.4948
            18  C1c C    24.9424  -16.8559
            19  C1a C    23.7285  -18.9358
            20  C5a C    26.1263  -17.5511
            21  C1b C    24.9523  -14.1868
            22  N1c N    27.2996  -16.8849
            23  O5a O    26.1163  -18.9360
            24  C1c C    28.4584  -17.5653
            25  C1b C    27.3111  -15.4950
            26  C1b C    29.6439  -16.8922
            27  C1b C    30.7967  -17.5688
            28  C8y C    31.9852  -16.8938
            29  C8y C    28.4238  -14.7440
            30  C8x C    29.6536  -15.3867
            31  C8x C    30.8158  -14.6489
            32  C8x C    30.8268  -13.2734
            33  C8x C    29.5282  -12.6307
            34  C8x C    28.4347  -13.3686
            35  C8y C    23.7448  -13.4849
            36  C8x C    23.7490  -12.1217
            37  C8x C    22.5589  -11.4297
            38  C8y C    21.3646  -12.1144
            39  C8x C    21.3604  -13.4775
            40  C8x C    22.5505  -14.1696
            41  X   Cl   20.1668  -11.4178
            42  C1b C    28.5184  -18.9361
            43  C1b C    29.6291  -19.6293
            44  C8y C    29.6191  -21.0011
            45  C8x C    28.3461  -21.6846
            46  C8x C    28.3348  -23.0613
            47  N5x N    29.5920  -23.7583
            48  C8x C    30.7962  -23.0747
            49  C8x C    30.8062  -21.6981
            50  C8x C    33.1871  -17.5997
            51  C8x C    34.4532  -16.9202
            52  N5x N    34.4646  -15.5437
            53  C8x C    33.1927  -14.8377
            54  C8x C    31.9954  -15.5172
            55  S4a S    20.4755  -22.6311
            56  C1a C    19.0889  -22.6311
            57  O1d O    21.8622  -22.6311
            58  O1d O    20.4755  -21.2445
            59  O1d O    20.4755  -24.0179
            60  S4a S    20.4755  -22.6311
            61  C1a C    19.0889  -22.6311
            62  O1d O    21.8622  -22.6311
            63  O1d O    20.4755  -21.2445
            64  O1d O    20.4755  -24.0179
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7   9 2
            16    2  16 2
            17    5  17 2
            18    8  18 1
            19    8  19 1
            20   18  20 1
            21   18  21 1 #Up
            22   20  22 1
            23   20  23 2
            24   22  24 1
            25   22  25 1
            26   24  26 1
            27   26  27 1
            28   27  28 1
            29   25  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   29  34 1
            36   21  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   35  40 1
            43   38  41 1
            44   24  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   28  50 2
            54   50  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   28  54 1
            59   55  56 1
            60   55  57 1
            61   55  58 2
            62   55  59 2
            63   60  61 1
            64   60  62 1
            65   60  63 2
            66   60  64 2
BRACKET     1    17.0800  -24.4300   17.0800  -20.1600
            1    23.1700  -20.1600   23.1700  -24.4300
            1  2
  ORIGINAL  1   55  56  57  58  59
  REPEAT    1   60  61  62  63  64
///
ENTRY       D06151                      Drug
NAME        Timefurone (USAN/INN)
FORMULA     C15H14O5S
EXACT_MASS  306.0562
MOL_WEIGHT  306.3337
EFFICACY    Anti-atherosclerotic
DBLINKS     CAS: 76301-19-4
            PubChem: 47207809
            LigandBox: D06151
            NIKKAJI: J32.501E
ATOM        21
            1   C8y C    11.1300  -18.6200
            2   C8x C    11.1300  -20.0200
            3   C8y C    12.3424  -20.7200
            4   C8y C    13.5549  -20.0200
            5   C8y C    13.5549  -18.6200
            6   O2x O    12.3424  -17.9200
            7   C8y C    14.7673  -20.7200
            8   C8y C    15.9797  -20.0200
            9   C8y C    15.9797  -18.6200
            10  C8y C    14.7673  -17.9200
            11  C8x C    17.3112  -20.4526
            12  C8x C    18.1341  -19.3200
            13  O2x O    17.3112  -18.1874
            14  O5x O    12.3424  -22.1198
            15  C1b C     9.9176  -17.9200
            16  S2a S     8.7221  -18.6104
            17  C1a C     7.5347  -17.9249
            18  O2a O    14.7673  -16.5200
            19  C1a C    15.9818  -15.8188
            20  O2a O    14.7673  -22.1200
            21  C1a C    15.9818  -22.8212
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    3  14 2
            17    1  15 1
            18   15  16 1
            19   16  17 1
            20   10  18 1
            21   18  19 1
            22    7  20 1
            23   20  21 1
///
ENTRY       D06152                      Drug
NAME        Timobesone acetate (USAN)
FORMULA     C24H31FO5S
EXACT_MASS  450.1876
MOL_WEIGHT  450.5633
EFFICACY    Anti-inflammatory (topical)
COMMENT     Adrenocortical steroid
DBLINKS     CAS: 79578-14-6
            PubChem: 47207810
            ChEBI: 177654
            LigandBox: D06152
            NIKKAJI: J126.253J
ATOM        31
            1   C2x C    13.4400  -11.4100
            2   C5x C    13.4400  -12.8100
            3   C2x C    14.6524  -13.5100
            4   C2y C    15.8649  -12.8100
            5   C1z C    15.8649  -11.4100
            6   C2x C    14.6524  -10.7100
            7   C1x C    17.0773  -13.5100
            8   C1x C    18.2897  -12.8100
            9   C1y C    18.2897  -11.4100
            10  C1z C    17.0773  -10.7100
            11  C1y C    19.5022  -10.7100
            12  C1z C    19.5022   -9.3100
            13  C1x C    18.2897   -8.6100
            14  C1y C    17.0773   -9.3100
            15  C1x C    21.9270  -10.7100
            16  C1y C    21.9270   -9.3100
            17  C1z C    20.7146   -8.6100
            18  O5x O    12.2276  -13.5100
            19  X   F    17.0773  -12.1100
            20  O7a O    20.7146   -6.7900
            21  C1a C    15.8649  -10.0100
            22  O1a O    15.8669   -8.6112
            23  C1a C    19.5022   -7.9100
            24  C1a C    23.3270   -9.3100
            25  C5a C    22.2770   -7.4900
            26  C7a C    19.5062   -6.0923
            27  C1a C    18.3127   -6.7816
            28  O6a O    19.5061   -4.6902
            29  S2a S    23.4766   -8.1827
            30  C1a C    24.6659   -7.4960
            31  O5a O    22.2771   -6.0901
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   10  19 1 #Down
            23   17  20 1 #Down
            24    5  21 1 #Up
            25   14  22 1 #Up
            26   12  23 1 #Up
            27   16  24 1 #Up
            28   17  25 1 #Up
            29   20  26 1
            30   26  27 1
            31   26  28 2
            32   25  29 1
            33   29  30 1
            34   25  31 2
///
ENTRY       D06153                      Drug
NAME        Tinabinol (USAN/INN)
FORMULA     C23H34O2S
EXACT_MASS  374.228
MOL_WEIGHT  374.5799
EFFICACY    Antihypertensive
DBLINKS     CAS: 50708-95-7
            PubChem: 47207811
            ChEBI: 177684
            LigandBox: D06153
ATOM        26
            1   C1x C    18.7600  -17.0800
            2   S2x S    18.7600  -18.4800
            3   C2y C    19.9724  -19.1800
            4   C2y C    21.1849  -18.4800
            5   C1x C    21.1849  -17.0800
            6   C1x C    19.9724  -16.3800
            7   C1z C    19.9724  -20.5800
            8   O2x O    21.1849  -21.2800
            9   C8y C    22.3973  -20.5800
            10  C8y C    22.3973  -19.1800
            11  C8x C    23.6097  -21.2800
            12  C8y C    24.8222  -20.5800
            13  C8x C    24.8222  -19.1800
            14  C8y C    23.6097  -18.4800
            15  C1a C    18.7433  -21.2898
            16  C1a C    19.9724  -21.9800
            17  O1a O    23.6097  -17.0801
            18  C1c C    26.0553  -21.2922
            19  C1c C    27.2615  -20.5960
            20  C1a C    26.0550  -22.6799
            21  C1b C    28.4433  -21.2785
            22  C1b C    29.6376  -20.5890
            23  C1b C    30.8253  -21.2749
            24  C1b C    32.0166  -20.5872
            25  C1a C    33.2059  -21.2740
            26  C1a C    27.2620  -19.1804
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    7  15 1
            18    7  16 1
            19   14  17 1
            20   12  18 1
            21   18  19 1
            22   18  20 1
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  26 1
///
ENTRY       D06154                      Drug
NAME        Tiodazosin (USAN/INN)
FORMULA     C18H21N7O4S
EXACT_MASS  431.1376
MOL_WEIGHT  431.4688
EFFICACY    Antihypertensive
COMMENT     Prazosin derivative
DBLINKS     CAS: 66969-81-1
            PubChem: 47207812
            ChEBI: 177685
            LigandBox: D06154
            NIKKAJI: J19.134E
ATOM        30
            1   C8y C    26.6700  -19.6700
            2   C8y C    26.6700  -21.0700
            3   C8x C    25.4800  -21.7700
            4   C8y C    24.2200  -21.0700
            5   C8y C    24.2200  -19.6700
            6   C8x C    25.4800  -18.9700
            7   C8y C    23.0300  -21.7700
            8   N5x N    21.8400  -21.0700
            9   C8y C    21.8400  -19.6700
            10  N5x N    23.0300  -18.9700
            11  O2a O    27.8600  -18.9700
            12  C1a C    29.1200  -19.6700
            13  C1a C    29.1200  -21.0700
            14  O2a O    27.8600  -21.7700
            15  N1a N    23.0300  -23.1700
            16  N1y N    20.5800  -18.9700
            17  C1x C    19.3900  -19.6700
            18  C1x C    18.2000  -18.9700
            19  N1y N    18.2000  -17.5700
            20  C1x C    19.3900  -16.8700
            21  C1x C    20.5800  -17.5700
            22  C5a C    17.0100  -16.8700
            23  C8y C    15.7500  -17.5700
            24  O5a O    17.0100  -15.4700
            25  O2x O    14.4147  -17.1493
            26  C8y C    13.6020  -18.2893
            27  N5x N    14.4350  -19.4145
            28  N5x N    15.7626  -18.9700
            29  S2a S    12.1804  -18.3024
            30  C1a C    11.4548  -17.0725
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   13  14 1
            15    2  14 1
            16    7  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   26  29 1
            33   29  30 1
///
ENTRY       D06155                      Drug
NAME        Tiodonium chloride (USAN/INN)
FORMULA     C10H7ClIS. Cl
EXACT_MASS  355.869
MOL_WEIGHT  357.0381
EFFICACY    Antibacterial
DBLINKS     CAS: 38070-41-6
            PubChem: 47207813
            NIKKAJI: J244.564F
ATOM        14
            1   C8x C    14.9800  -17.1500
            2   C8y C    14.9800  -18.5500
            3   C8x C    16.1924  -19.2500
            4   C8x C    17.4049  -18.5500
            5   C8y C    17.4049  -17.1500
            6   C8x C    16.1924  -16.4500
            7   X   Cl   13.7676  -19.2500
            8   X   I    18.6360  -16.4390 #+
            9   C8y C    19.8412  -17.1347
            10  C8x C    20.2563  -18.4769
            11  C8x C    21.6678  -18.4952
            12  C8x C    22.1214  -17.1585
            13  S2x S    20.9903  -16.3140
            14  X   Cl   18.5500  -14.7000 #-
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 1
///
ENTRY       D06156                      Drug
NAME        Tiopinac (USAN/INN)
FORMULA     C16H12O3S
EXACT_MASS  284.0507
MOL_WEIGHT  284.3297
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     CAS: 61220-69-7
            PubChem: 47207814
            LigandBox: D06156
            NIKKAJI: J18.531K
ATOM        20
            1   C8y C    31.0648  -17.2101
            2   C5x C    29.8055  -16.5805
            3   C8y C    28.5463  -17.2101
            4   C8y C    28.2664  -18.5394
            5   C8y C    31.4146  -18.5394
            6   C1x C    29.1059  -19.6587
            7   S2x S    30.5051  -19.6587
            8   C8x C    32.1142  -16.2307
            9   C8x C    33.4434  -16.6505
            10  C8y C    33.7233  -18.0497
            11  C8x C    32.7438  -18.9591
            12  C8x C    26.9372  -18.9591
            13  C8x C    25.8878  -17.9797
            14  C8x C    26.1677  -16.6505
            15  C8x C    27.5668  -16.2307
            16  O5x O    29.8055  -15.1813
            17  C1b C    34.9675  -18.6908
            18  C6a C    36.1506  -17.9340
            19  O6a O    37.4030  -18.5829
            20  O6a O    36.0880  -16.5584
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 2
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
///
ENTRY       D06157                      Drug
NAME        Tiotidine (USAN/INN)
FORMULA     C10H16N8S2
EXACT_MASS  312.0939
MOL_WEIGHT  312.4176
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 69014-14-8
            PubChem: 47207815
            LigandBox: D06157
            NIKKAJI: J19.135C
ATOM        20
            1   S2x S    18.6200  -21.2800
            2   C8x C    19.4600  -22.4000
            3   C8y C    20.7200  -21.9100
            4   N5x N    20.7200  -20.5100
            5   C8y C    19.3900  -20.0900
            6   C1b C    21.9100  -22.6100
            7   S2a S    23.1000  -21.9100
            8   C1b C    24.2900  -22.6100
            9   C1b C    25.4800  -21.9100
            10  N2b N    26.6700  -22.6100
            11  C2c C    27.8600  -21.9100
            12  N1b N    29.0500  -22.6100
            13  N1b N    27.8600  -20.5100
            14  C1a C    26.6700  -19.8100
            15  C3b C    30.2400  -21.9100
            16  N3a N    31.5000  -21.2100
            17  N1b N    18.9161  -18.7726
            18  C2c C    17.5205  -18.5213
            19  N1a N    16.5939  -19.6172
            20  N2a N    17.0531  -17.2233
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 1
            16   15  16 3
            17    5  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
///
ENTRY       D06158                      Drug
NAME        Tioxidazole (USAN/INN);
            Tiox (TN)
FORMULA     C12H14N2O3S
EXACT_MASS  266.0725
MOL_WEIGHT  266.3162
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
DBLINKS     CAS: 61570-90-9
            PubChem: 47207816
            ChEBI: 188809
            LigandBox: D06158
            NIKKAJI: J18.530B
ATOM        18
            1   C8x C    16.8000  -17.8500
            2   C8y C    16.8000  -16.4500
            3   C8x C    17.9900  -15.7500
            4   C8y C    19.2500  -16.4500
            5   C8y C    19.2500  -17.8500
            6   C8x C    17.9900  -18.5500
            7   S2x S    20.5800  -16.0300
            8   C8y C    21.3500  -17.1500
            9   N5x N    20.5800  -18.2700
            10  N1b N    22.7500  -17.1500
            11  C7a C    23.4500  -15.9376
            12  O7a O    24.8498  -15.9376
            13  O6a O    22.7596  -14.7421
            14  C1a C    25.5403  -14.7420
            15  O2a O    15.5847  -15.7549
            16  C1b C    14.3963  -16.4477
            17  C1b C    13.1999  -15.7635
            18  C1a C    12.0187  -16.4519
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
///
ENTRY       D06159                      Drug
NAME        Tipentosin hydrochloride (USAN)
FORMULA     C21H25NO3S. HCl
EXACT_MASS  407.1322
MOL_WEIGHT  407.954
EFFICACY    Antihypertensive
DBLINKS     CAS: 95671-26-4
            PubChem: 47207817
            LigandBox: D06159
ATOM        27
            1   C1y C    30.1616  -17.1155
            2   C1x C    30.1916  -15.7103
            3   C1x C    28.8638  -15.2518
            4   C1y C    28.0174  -16.3729
            5   C1y C    28.8221  -17.5244
            6   C1y C    33.7638  -17.8119
            7   C1x C    33.7638  -19.2147
            8   C1x C    34.9786  -19.9160
            9   C8y C    36.1934  -19.2147
            10  C8y C    36.1934  -17.8119
            11  C5x C    34.9786  -17.1106
            12  S2x S    37.5275  -19.6481
            13  C8y C    38.3520  -18.5133
            14  C8x C    37.5275  -17.3785
            15  C1a C    39.7253  -18.5133
            16  O5x O    34.9786  -15.7081
            17  C1b C    32.5491  -17.1106
            18  N1b N    31.3513  -17.8023
            19  O1a O    28.3675  -18.8405
            20  O2a O    26.6218  -16.3473
            21  C8y C    25.9528  -15.1386
            22  C8x C    24.5528  -15.1386
            23  C8x C    26.6528  -13.9262
            24  C8x C    25.9528  -12.7137
            25  C8x C    24.5528  -12.7137
            26  C8x C    23.8528  -13.9262
            27  X   Cl   38.4629  -21.6694
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   13  15 1
            17   11  16 2
            18    6  17 1
            19   17  18 1
            20    1  18 1 #Up
            21    5  19 1 #Up
            22    4  20 1 #Down
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
///
ENTRY       D06160                      Drug
NAME        Tiplasinin (USAN)
FORMULA     C24H16F3NO4
EXACT_MASS  439.1031
MOL_WEIGHT  439.3834
EFFICACY    Antiobesity, Plasminogen activator inhibitor-1 (PAI1) inhibitor
COMMENT     Treatment of fibrinolytic impairment diseases
TARGET      SERPINE1 (PAI1) [HSA:5054] [KO:K03982]
DBLINKS     CAS: 393105-53-8
            PubChem: 47207818
            ChEBI: 177718
            LigandBox: D06160
ATOM        32
            1   C8y C    18.1345  -15.3363
            2   C8x C    18.1345  -16.7368
            3   C8x C    19.3473  -17.4370
            4   C8y C    20.5603  -16.7368
            5   C8y C    20.5603  -15.3363
            6   C8x C    19.3473  -14.6360
            7   N4y N    21.8923  -17.1695
            8   C8x C    22.7155  -16.0365
            9   C8y C    21.8923  -14.9035
            10  C8y C    16.9217  -14.6360
            11  C8x C    16.9217  -13.2357
            12  C8x C    15.7087  -12.5354
            13  C8y C    14.4959  -13.2357
            14  C8x C    14.4959  -14.6360
            15  C8x C    15.7087  -15.3363
            16  O2a O    13.2809  -12.5342
            17  C1d C    12.0841  -13.2254
            18  X   F    10.8712  -13.9256
            19  X   F    12.7955  -14.4580
            20  X   F    11.3956  -12.0323
            21  C1b C    21.8923  -18.5695
            22  C8y C    23.1093  -19.2723
            23  C8x C    23.1089  -20.6500
            24  C8x C    24.3212  -21.3502
            25  C8x C    25.5338  -20.6505
            26  C8x C    25.5341  -19.2729
            27  C8x C    24.3219  -18.5726
            28  C5a C    21.8923  -13.5035
            29  C6a C    23.1151  -12.7974
            30  O5a O    20.6959  -12.8128
            31  O6a O    24.3216  -13.4939
            32  O6a O    23.1148  -11.4101
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23    7  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31    9  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   29  32 2
///
ENTRY       D06161                      Drug
NAME        Tipredane (USAN)
FORMULA     C22H31FO2S2
EXACT_MASS  410.175
MOL_WEIGHT  410.6087
EFFICACY    Anti-inflammatory (topical)
COMMENT     Adrenocortical steroid
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 85197-77-9
            PubChem: 47207819
            ChEBI: 175291
            LigandBox: D06161
            NIKKAJI: J352.513I
ATOM        27
            1   C1y C    24.6394  -20.1178
            2   C1z C    23.4937  -19.4428
            3   C1y C    25.8549  -19.4599
            4   C1x C    24.6394  -21.4449
            5   C1z C    22.3424  -20.1065
            6   C1y C    23.5051  -18.1214
            7   C1z C    25.8020  -18.1385
            8   C1x C    28.0820  -19.4893
            9   C1x C    23.4823  -22.1028
            10  C2y C    22.3368  -21.4336
            11  C2x C    21.1911  -19.4373
            12  C1x C    24.6621  -17.4635
            13  C1z C    26.9590  -17.4919
            14  C1x C    28.0989  -18.1668
            15  C2x C    21.1911  -22.0970
            16  C2x C    20.0341  -20.1065
            17  S2a S    28.6597  -16.2675
            18  S2a S    26.9647  -15.8131
            19  C5x C    20.0341  -21.4336
            20  O5x O    18.8885  -22.0970
            21  C1a C    22.3424  -18.7450
            22  C1a C    25.8020  -16.7770
            23  O1a O    22.3010  -17.4135
            24  C1a C    25.7827  -15.1250
            25  C1b C    29.8665  -16.9037
            26  C1a C    31.0442  -16.1620
            27  X   F    23.4937  -20.8205
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 2
            16   13  17 1 #Down
            17   13  18 1 #Up
            18   15  19 1
            19   19  20 2
            20    7  12 1
            21    9  10 1
            22   13  14 1
            23   16  19 1
            24    5  21 1 #Up
            25    7  22 1 #Up
            26    6  23 1 #Up
            27   18  24 1
            28   17  25 1
            29   25  26 1
            30    2  27 1 #Down
///
ENTRY       D06162                      Drug
NAME        Tiprenolol hydrochloride (USAN)
FORMULA     C13H21NO2S. HCl
EXACT_MASS  291.106
MOL_WEIGHT  291.8373
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 39832-43-4
            PubChem: 47207820
            LigandBox: D06162
            NIKKAJI: J365.009J
ATOM        18
            1   C1b C    17.9200  -15.3300
            2   O2a O    16.7300  -16.0300
            3   C1c C    19.1100  -16.0300
            4   C1b C    20.3000  -15.3300
            5   O1a O    19.1100  -17.4300
            6   N1b N    21.5600  -16.0300
            7   C1c C    22.7500  -15.3300
            8   C1a C    23.9400  -16.0300
            9   C1a C    22.7500  -13.9300
            10  C8y C    16.7472  -17.4299
            11  C8y C    15.5308  -18.1524
            12  C8x C    15.5481  -19.5523
            13  C8x C    16.7691  -20.2373
            14  C8x C    17.9856  -19.5147
            15  C8x C    17.9682  -18.1148
            16  S2a S    14.3074  -17.4662
            17  C1a C    13.0685  -18.2016
            18  X   Cl   23.9400  -19.9500
BOND        17
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     2  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
///
ENTRY       D06163                      Drug
NAME        Tiprinast meglumine (USAN)
FORMULA     C12H14N2O3S. C7H17NO5
EXACT_MASS  461.1832
MOL_WEIGHT  461.5297
EFFICACY    Antiallergic
DBLINKS     CAS: 83198-90-7
            PubChem: 47207821
            LigandBox: D06163
ATOM        31
            1   N5x N     6.8600  -12.3200
            2   C8y C     6.8600  -13.7200
            3   N4x N     8.0724  -14.4200
            4   C8y C     9.2849  -13.7200
            5   C8y C     9.2849  -12.3200
            6   C8y C     8.0724  -11.6200
            7   S2x S    10.6164  -14.1526
            8   C8y C    11.4393  -13.0200
            9   C8y C    10.6164  -11.8874
            10  O5x O     8.0724  -10.2202
            11  C1a C    11.0475  -10.5606
            12  C1b C    12.8100  -13.0200
            13  C1c C    13.5100  -14.2324
            14  C1a C    14.9098  -14.2324
            15  C1a C    12.8196  -15.4279
            16  C6a C     5.6476  -14.4200
            17  O6a O     4.4521  -13.7296
            18  O6a O     5.6475  -15.8198
            19  C1a C    18.9436  -14.3002
            20  N1b N    20.1547  -13.6014
            21  C1b C    21.3659  -14.3002
            22  C1c C    22.5769  -13.6014
            23  C1c C    23.7881  -14.3002
            24  C1c C    24.9993  -13.6014
            25  C1c C    26.2104  -14.3002
            26  C1b C    27.4215  -13.6480
            27  O1a O    28.6328  -14.3467
            28  O1a O    22.5769  -12.2039
            29  O1a O    23.7881  -15.6976
            30  O1a O    24.9993  -12.2039
            31  O1a O    26.2104  -15.7441
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 2
            12    9  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17    2  16 1
            18   16  17 1
            19   16  18 2
            20   24  25 1
            21   21  22 1
            22   25  26 1
            23   26  27 1
            24   22  23 1
            25   22  28 1 #Down
            26   20  21 1
            27   23  29 1 #Down
            28   23  24 1
            29   24  30 1 #Down
            30   19  20 1
            31   25  31 1 #Up
///
ENTRY       D06164                      Drug
NAME        Tipropidil hydrochloride (USAN)
FORMULA     C20H35NO2S. HCl
EXACT_MASS  389.2155
MOL_WEIGHT  390.0233
EFFICACY    Vasodilator
DBLINKS     CAS: 70895-39-5
            PubChem: 47207822
            LigandBox: D06164
ATOM        25
            1   C8x C    10.3600  -14.7000
            2   C8y C    10.3600  -16.1000
            3   C8x C    11.5724  -16.8000
            4   C8x C    12.7849  -16.1000
            5   C8y C    12.7849  -14.7000
            6   C8x C    11.5724  -14.0000
            7   O2a O    14.0160  -13.9890
            8   S2a S     9.1476  -16.8000
            9   C1b C    15.2212  -14.6847
            10  C1c C    16.4035  -14.0019
            11  C1c C     7.9521  -16.1096
            12  C1a C     6.7647  -16.7951
            13  C1a C     7.9520  -14.7003
            14  C1b C    17.5975  -14.6912
            15  O1a O    16.4035  -12.6002
            16  N1b N    18.7854  -14.0052
            17  C1b C    20.3965  -14.6929
            18  C1b C    21.5859  -14.0061
            19  C1b C    22.7762  -14.6934
            20  C1a C    23.9661  -14.0063
            21  X   Cl   24.8500  -16.8700
            22  C1b C    20.3965  -14.6929
            23  C1b C    21.5859  -14.0061
            24  C1b C    20.3965  -14.6929
            25  C1b C    21.5859  -14.0061
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 1
            13   11  13 1
            14   10  14 1
            15   10  15 1
            16   14  16 1
            17   19  20 1
            18   16  17 1
            19   17  18 1
            20   18  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  19 1
BRACKET     1    19.9500  -15.7500   19.9500  -13.5800
            1    21.7700  -13.5800   21.7700  -15.7500
            1  3
  ORIGINAL  1   17  18
  REPEAT    1   22  23  24  25
///
ENTRY       D06165                      Drug
NAME        Tiqueside (USAN/INN)
FORMULA     C39H64O13
EXACT_MASS  740.4347
MOL_WEIGHT  740.9177
EFFICACY    Antihyperlipidemic, Cholesterol absorption inhibitor
DBLINKS     CAS: 99759-19-0
            PubChem: 47207823
            LigandBox: D06165
            NIKKAJI: J554.941H
ATOM        52
            1   C1y C    22.2000  -23.8279
            2   C1y C    21.0192  -23.1462
            3   C1y C    19.8141  -23.8421
            4   C1y C    19.8142  -25.2336
            5   C1y C    20.9950  -25.9153
            6   O2x O    22.2001  -25.2195
            7   C1y C    27.6962  -25.2378
            8   O2x O    27.6961  -23.8370
            9   C1y C    26.4910  -23.1412
            10  C1y C    25.2859  -23.8370
            11  C1y C    25.2859  -25.2379
            12  C1y C    26.4910  -25.9335
            13  O2a O    23.7349  -23.1424
            14  C1x C    30.0895  -23.8367
            15  C1y C    30.0895  -25.2282
            16  C1x C    31.2946  -25.9240
            17  C1y C    32.4998  -25.2282
            18  C1z C    32.4998  -23.8367
            19  C1x C    31.2946  -23.1409
            20  C1x C    33.7049  -25.9240
            21  C1x C    34.9099  -25.2282
            22  C1y C    34.9099  -23.8367
            23  C1y C    33.7049  -23.1409
            24  C1y C    36.1151  -23.1409
            25  C1z C    36.1151  -21.7494
            26  C1x C    34.9099  -21.0536
            27  C1x C    33.7049  -21.7494
            28  C1x C    37.4386  -23.5709
            29  C1y C    38.2565  -22.4452
            30  C1y C    37.4386  -21.3194
            31  O2x O    39.5799  -22.0152
            32  C1z C    39.5799  -20.6236
            33  C1y C    38.2565  -20.1935
            34  O2x O    40.7850  -21.3194
            35  C1x C    41.9901  -20.6236
            36  C1y C    41.9901  -19.2322
            37  C1x C    40.7850  -18.5364
            38  C1x C    39.5799  -19.2322
            39  C1a C    43.1876  -18.5409
            40  C1a C    37.8311  -18.8857
            41  O2a O    28.8845  -25.9240
            42  C1a C    32.4998  -22.4452
            43  C1a C    36.1151  -20.3578
            44  O1a O    26.4909  -27.3154
            45  C1b C    20.9951  -27.3154
            46  O1a O    18.5903  -23.1354
            47  C1b C    26.4910  -21.7495
            48  O1a O    24.0871  -25.9300
            49  O1a O    21.0190  -21.7496
            50  O1a O    18.5951  -25.9377
            51  O1a O    25.2713  -21.0453
            52  O1a O    22.1852  -28.0024
BOND        59
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   10  13 1 #Down
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  27 1
            30   24  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   30  33 1
            38   32  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   36  39 1 #Up
            44   32  38 1 #Up
            45   33  40 1 #Down
            46   15  41 1 #Up
            47   18  42 1 #Up
            48   25  43 1 #Up
            49    7  41 1 #Up
            50    1  13 1 #Down
            51   12  44 1 #Down
            52    5  45 1 #Down
            53    3  46 1 #Down
            54    9  47 1 #Up
            55   11  48 1 #Up
            56    2  49 1 #Up
            57    4  50 1 #Up
            58   47  51 1
            59   45  52 1
///
ENTRY       D06166                      Drug
NAME        Tiquinamide hydrochloride (USAN)
FORMULA     C11H14N2S. HCl
EXACT_MASS  242.0644
MOL_WEIGHT  242.7682
EFFICACY    Antisecretory (gastric acid)
DBLINKS     CAS: 53400-68-3
            PubChem: 47207824
            LigandBox: D06166
            NIKKAJI: J244.890D
ATOM        15
            1   C8y C    10.0100  -18.0600
            2   C8x C    10.0100  -19.4600
            3   N5x N    11.2224  -20.1600
            4   C8y C    12.4349  -19.4600
            5   C8y C    12.4349  -18.0600
            6   C8x C    11.2224  -17.3600
            7   C1y C    13.6473  -20.1600
            8   C1x C    14.8597  -19.4600
            9   C1x C    14.8597  -18.0600
            10  C1x C    13.6473  -17.3600
            11  C1a C     8.7976  -17.3600
            12  C2c C    13.6473  -21.5600
            13  N1a N    14.8618  -22.2612
            14  S0  S    12.4369  -22.2588
            15  X   Cl   18.1300  -19.4600
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    7  12 1
            14   12  13 1
            15   12  14 2
///
ENTRY       D06167                      Drug
NAME        Tirapazamine (USAN/INN)
FORMULA     C7H6N4O2
EXACT_MASS  178.0491
MOL_WEIGHT  178.1481
EFFICACY    Antineoplastic
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 27314-97-2
            PubChem: 47207825
            ChEBI: 78887
            LigandBox: D06167
            NIKKAJI: J88.488J
ATOM        13
            1   C8x C     7.6300  -18.0600
            2   C8x C     7.6300  -19.4600
            3   C8x C     8.8424  -20.1600
            4   C8y C    10.0549  -19.4600
            5   C8y C    10.0549  -18.0600
            6   C8x C     8.8424  -17.3600
            7   N5y N    11.2673  -20.1600 #+
            8   C8y C    12.4797  -19.4600
            9   N5x N    12.4797  -18.0600
            10  N5y N    11.2673  -17.3600 #+
            11  O3a O    11.2673  -21.5600 #-
            12  O3a O    11.2673  -15.9600 #-
            13  N1a N    13.6773  -20.1515
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13   10  12 1
            14    8  13 1
///
ENTRY       D06168                      Drug
NAME        Tirilazad mesylate (USAN);
            Tirilazad mesylate hydrate
FORMULA     C38H52N6O2. CH4SO3. xH2O
REMARK      ATC code: N07XX01
            Chemical structure group: DG01007
EFFICACY    Cerebroprotective, Lipid peroxidation inhibitor
DBLINKS     CAS: 149042-61-5
            PubChem: 47207826
            LigandBox: D06168
ATOM        52
            1   C1x C    25.6995  -23.6322
            2   C1y C    25.6995  -22.2559
            3   C1y C    24.5117  -21.5678
            4   C8y C    24.4986  -11.9409
            5   N5x N    24.4986  -13.3172
            6   C8y C    25.6935  -14.0053
            7   C8x C    26.8812  -13.3172
            8   C8y C    26.8812  -11.9409
            9   N5x N    25.6935  -11.2529
            10  N1y N    23.3071  -11.2524
            11  N1y N    28.0734  -11.2539
            12  C1x C    23.3036   -9.8295
            13  C1x C    21.8180   -9.5890
            14  C1x C    21.1295  -10.7806
            15  C1x C    22.0496  -11.8038
            16  N1y N    25.7012  -15.3769
            17  C1x C    24.5102  -16.0665
            18  C1x C    24.5119  -17.4428
            19  N1y N    25.7046  -18.1293
            20  C1x C    26.9656  -17.4397
            21  C1x C    26.9403  -16.0635
            22  C1b C    25.7063  -19.5056
            23  C5a C    24.5154  -20.1953
            24  O5a O    23.3226  -19.5085
            25  C1a C    26.8918  -21.5687
            26  C1y C    23.3170  -23.6322
            27  C1z C    23.3170  -22.2559
            28  C1x C    22.1251  -21.5678
            29  C2x C    20.9334  -22.2559
            30  C1y C    22.1251  -24.3202
            31  C2y C    20.9335  -23.6319
            32  C1x C    20.9327  -26.3843
            33  C1x C    22.1246  -25.6965
            34  C2y C    19.7410  -25.6956
            35  C1z C    19.7459  -24.3263
            36  C2x C    18.5623  -23.6376
            37  C2x C    17.3275  -24.3180
            38  C5x C    17.3691  -25.6874
            39  C2x C    18.5527  -26.3763
            40  O5x O    16.1748  -26.3713
            41  C1a C    19.7373  -22.9441
            42  C1a C    23.3101  -20.8797
            43  C1x C    29.3896  -11.7198
            44  C1x C    30.2477  -10.6161
            45  C1x C    29.4631   -9.4591
            46  C1x C    28.0503   -9.8476
            47  S4a S    32.3354  -19.3428
            48  O1d O    33.7291  -19.3428
            49  C1a C    30.9417  -19.3356
            50  O1d O    32.3319  -20.7200
            51  O1d O    32.3390  -17.9200
            52  O0  O    32.9700  -22.9600
BOND        57
            1     2   3 1
            2     3  27 1
            3    26   1 1
            4     2  25 1 #Down
            5    10  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    26  27 1
            10   27  28 1
            11   28  29 1
            12   29  31 2
            13   30  26 1
            14   15  10 1
            15    4   5 2
            16    5   6 1
            17    6   7 2
            18    7   8 1
            19   30  31 1
            20   31  35 1
            21   34  32 1
            22   32  33 1
            23   33  30 1
            24    8   9 2
            25    9   4 1
            26   16  17 1
            27   17  18 1
            28   18  19 1
            29   19  20 1
            30   34  35 1
            31   35  36 1
            32   36  37 2
            33   37  38 1
            34   38  39 1
            35   39  34 2
            36   20  21 1
            37   38  40 2
            38   21  16 1
            39   35  41 1 #Up
            40    6  16 1
            41   27  42 1 #Up
            42   19  22 1
            43    4  10 1
            44   22  23 1
            45    3  23 1 #Up
            46   23  24 2
            47    8  11 1
            48    1   2 1
            49   11  43 1
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   11  46 1
            54   47  48 1
            55   47  49 1
            56   47  50 2
            57   47  51 2
BRACKET     1    30.7300  -23.8700   30.7300  -22.1200
            1    33.6000  -22.1200   33.6000  -23.8700
            1  x
  ORIGINAL  1   54
  REPEAT    1 
///
ENTRY       D06170                      Drug
NAME        Tixanox (USAN/INN)
FORMULA     C15H10O5S
EXACT_MASS  302.0249
MOL_WEIGHT  302.3019
EFFICACY    Antiallergic
DBLINKS     CAS: 40691-50-7
            PubChem: 47207828
            LigandBox: D06170
            NIKKAJI: J16.866A
ATOM        21
            1   C8y C    11.9700  -18.7600
            2   C8x C    11.9700  -20.1600
            3   C8x C    13.1824  -20.8600
            4   C8y C    14.3949  -20.1600
            5   C8y C    14.3949  -18.7600
            6   C8x C    13.1824  -18.0600
            7   O2x O    15.6073  -20.8600
            8   C8y C    16.8197  -20.1600
            9   C8y C    16.8197  -18.7600
            10  C8y C    15.6073  -18.0600
            11  C8x C    18.0322  -20.8600
            12  C8x C    19.2446  -20.1600
            13  C8y C    19.2446  -18.7600
            14  C8x C    18.0322  -18.0600
            15  O5x O    15.6073  -16.6600
            16  S4a S    10.7576  -18.0600
            17  C1a C     9.5621  -18.7504
            18  O3c O    10.7575  -16.6602
            19  C6a C    20.4611  -18.0577
            20  O6a O    21.6586  -18.7492
            21  O6a O    20.4611  -16.6602
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    1  16 1
            19   16  17 1
            20   16  18 2
            21   13  19 1
            22   19  20 1
            23   19  21 2
///
ENTRY       D06171                      Drug
NAME        Tixocortol pivalate (USAN)
FORMULA     C26H38O5S
EXACT_MASS  462.244
MOL_WEIGHT  462.6419
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA05 R01AD07
            Chemical structure group: DG00096
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 55560-96-8
            PubChem: 47207829
            ChEBI: 63564
            LigandBox: D06171
            NIKKAJI: J128.623D
ATOM        32
            1   C1x C     6.5800  -21.5600
            2   C5x C     6.5800  -22.9600
            3   C2x C     7.7700  -23.5900
            4   C2y C     8.9600  -22.9600
            5   C1z C     8.9600  -21.5600
            6   C1x C     7.7700  -20.8600
            7   C1x C    10.1500  -23.5900
            8   C1x C    11.2700  -22.9600
            9   C1y C    11.2700  -21.5600
            10  C1y C    10.1500  -20.8600
            11  C1y C    12.4600  -20.8600
            12  C1z C    12.4600  -19.5300
            13  C1x C    11.2700  -18.8300
            14  C1y C    10.1500  -19.5300
            15  C1x C    14.8400  -20.8600
            16  C1x C    14.8400  -19.5300
            17  C1z C    13.6500  -18.8300
            18  O5x O     5.3900  -23.5900
            19  C5a C    13.6500  -17.4300
            20  O5a O    12.5300  -16.8000
            21  O1a O    14.8400  -18.2700
            22  O1a O     8.9600  -18.8300
            23  C1a C     8.9600  -20.2300
            24  C1a C    12.4600  -18.1300
            25  C1b C    14.8400  -16.7300
            26  S2a S    16.0300  -17.4300
            27  C5a C    17.2200  -16.7300
            28  C1d C    18.4100  -17.4300
            29  O5a O    17.2200  -15.3300
            30  C1a C    19.6224  -18.1300
            31  C1a C    19.1100  -16.2176
            32  C1a C    17.7100  -18.6424
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 1 #Up
            23   19  20 2
            24   17  21 1 #Down
            25   14  22 1 #Up
            26    5  23 1 #Up
            27   12  24 1 #Up
            28   25  26 1
            29   25  19 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   28  31 1
            35   28  32 1
///
ENTRY       D06172                      Drug
NAME        Tocainide (USAN/INN)
FORMULA     C11H16N2O
EXACT_MASS  192.1263
MOL_WEIGHT  192.2575
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
REMARK      Same as: C07142
            ATC code: C01BB03
            Chemical structure group: DG00198
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 41708-72-9
            PubChem: 47207830
            ChEBI: 9611
            LigandBox: D06172
            NIKKAJI: J16.873D
ATOM        14
            1   C8y C    26.1204  -17.9085
            2   N1b N    24.9090  -17.2156
            3   C8y C    26.1145  -19.3179
            4   C8y C    27.3317  -17.2213
            5   C5a C    23.6978  -17.9028
            6   C8x C    27.3317  -20.0226
            7   C1a C    24.8974  -20.0167
            8   C8x C    28.5372  -17.9144
            9   C1a C    27.2676  -15.8121
            10  C1c C    22.4863  -17.2039
            11  O5a O    23.7618  -19.3005
            12  C8x C    28.5431  -19.3179
            13  C1a C    21.2751  -17.8969
            14  N1a N    22.4863  -15.8005
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14    8  12 2
///
ENTRY       D06173                      Drug
NAME        Tocladesine (USAN/INN)
FORMULA     C10H11ClN5O6P
EXACT_MASS  363.0135
MOL_WEIGHT  363.651
EFFICACY    Antineoplastic
DBLINKS     CAS: 41941-56-4
            PubChem: 47207831
            LigandBox: D06173
ATOM        23
            1   N4y N    25.6035  -17.1362
            2   C8y C    26.6678  -17.8732
            3   C1y C    24.3108  -17.5516
            4   C8y C    26.0772  -15.7384
            5   C8y C    27.9019  -16.9666
            6   N5x N    26.8023  -19.2944
            7   O2x O    23.1703  -16.7035
            8   C1y C    23.8839  -18.8032
            9   N5x N    27.5276  -15.7442
            10  C8y C    29.1537  -17.5165
            11  C8x C    28.1243  -19.8851
            12  C1y C    22.0707  -17.4931
            13  C1y C    22.4977  -18.8032
            14  O1a O    24.2932  -20.1367
            15  N5x N    29.3173  -19.0020
            16  N1a N    30.2590  -16.6976
            17  X   Cl   25.2807  -14.6221
            18  C1x C    20.7011  -17.2033
            19  O2x O    19.7652  -18.2446
            20  P1b P    20.1922  -19.5547
            21  O2x O    21.5619  -19.8445
            22  O1c O    19.2547  -20.5979
            23  O1c O    20.8922  -20.7671
BOND        26
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16    5   9 1
            17   11  15 1
            18   12  13 1
            19    4  17 1
            20   12  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   13  21 1
            25   20  22 1
            26   20  23 2
///
ENTRY       D06174                      Drug
NAME        Tocophersolan (USAN);
            Tocofersolan (INN)
FORMULA     C33H54O5(C2H4O)n
REMARK      ATC code: A11HA08
EFFICACY    Supplement (vitamin E)
COMMENT     n = approximately 22
            Tocopherol derivative
DBLINKS     CAS: 9002-96-4
            PubChem: 47207832
            ChEBI: 176233
            LigandBox: D06174
ATOM        41
            1   C8y C    17.6120  -17.9397
            2   C8y C    17.6120  -16.5841
            3   O2x O    18.8741  -18.6408
            4   C8y C    16.4434  -18.6408
            5   C1x C    18.8741  -15.8363
            6   C8y C    16.4434  -15.8363
            7   C1z C    20.0427  -17.9397
            8   C8y C    15.1814  -17.9397
            9   C1a C    16.4434  -20.0431
            10  C1x C    20.0427  -16.5841
            11  C8y C    15.1814  -16.5841
            12  C1b C    21.3047  -18.6408
            13  C1a C    20.0427  -19.5752
            14  C1a C    13.9660  -18.6408
            15  O7a O    13.9660  -15.8363
            16  C1b C    22.4732  -18.0332
            17  C1b C    23.7353  -18.7343
            18  C1c C    24.9506  -18.0799
            19  C1a C    26.7259  -18.8277
            20  C1a C    24.9506  -16.7243
            21  C1a C    16.4676  -14.4201
            22  C7a C    12.7676  -16.4842
            23  C1b C    11.5398  -15.7293
            24  O6a O    12.7289  -17.8500
            25  C1b C    10.3078  -16.3958
            26  C7a C     9.0952  -15.6503
            27  O7a O     7.8553  -16.3209
            28  O6a O     9.1333  -14.2804
            29  C1b C     6.5068  -15.5777
            30  C1b C     5.1945  -16.2494
            31  O1a O     3.2174  -15.5067
            32  C1b C    21.3047  -18.6408
            33  C1b C    22.4732  -18.0332
            34  C1b C    23.7353  -18.7343
            35  C1c C    24.9506  -18.0799
            36  C1a C    24.9506  -16.7243
            37  C1b C    21.3047  -18.6408
            38  C1b C    22.4732  -18.0332
            39  C1b C    23.7353  -18.7343
            40  C1c C    24.9506  -18.0799
            41  C1a C    24.9506  -16.7243
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  13 1
            12    8  14 1
            13   11  15 1
            14    7  10 1
            15    8  11 2
            16    6  21 1
            17   15  22 1
            18   22  23 1
            19   22  24 2
            20   23  25 1
            21   25  26 1
            22   26  27 1
            23   26  28 2
            24   27  29 1
            25   29  30 1
            26   30  31 1
            27    7  12 1
            28   12  16 1
            29   16  17 1
            30   17  18 1
            31   18  20 1
            32   18  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   35  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   40  19 1
BRACKET     1    21.0000  -19.7400   21.0000  -15.8900
            1    25.1300  -15.8900   25.1300  -19.7400
            1  3
  ORIGINAL  1   12  16  17  18  20
  REPEAT    1   32  33  34  35  36  37  38  39  40  41
            2     4.7600  -17.3600    4.7600  -15.0500
            2     8.1900  -15.0500    8.1900  -17.3600
            2  n
  ORIGINAL  2   27  29  30
  REPEAT    2 
///
ENTRY       D06175                      Drug
NAME        Tofenacin hydrochloride (USAN)
FORMULA     C17H21NO. HCl
EXACT_MASS  291.139
MOL_WEIGHT  291.8157
EFFICACY    Antidepressant
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 10488-36-5
            PubChem: 47207833
            LigandBox: D06175
            NIKKAJI: J220.396K
ATOM        20
            1   X   Cl   30.5200  -20.5800
            2   C1a C    18.6200  -20.2300
            3   N1b N    19.8324  -19.5300
            4   C1b C    21.0449  -20.2300
            5   C1b C    22.2573  -19.5300
            6   O2a O    23.4697  -20.2300
            7   C1c C    24.6822  -19.5300
            8   C8y C    25.8946  -20.2300
            9   C8y C    27.1070  -19.5300
            10  C8y C    24.6822  -18.1303
            11  C8x C    25.9154  -17.4180
            12  C8x C    25.9152  -16.0180
            13  C8x C    24.7026  -15.3182
            14  C8x C    23.4694  -16.0305
            15  C8x C    23.4696  -17.4305
            16  C8x C    25.8946  -21.6300
            17  C8x C    27.1070  -22.3300
            18  C8x C    28.3195  -21.6300
            19  C8x C    28.3195  -20.2300
            20  C1a C    27.1070  -18.1301
BOND        20
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     7  10 1
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   10  15 2
            15    8  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19   9 2
            20    9  20 1
///
ENTRY       D06176                      Drug
NAME        Tolamolol (USAN/INN)
FORMULA     C19H24N2O4
EXACT_MASS  344.1736
MOL_WEIGHT  344.4049
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
EFFICACY    Antiarrhythmic, Cardiac depressant, Vasodilator, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 38103-61-6
            PubChem: 47207834
            LigandBox: D06176
            NIKKAJI: J19.673H
ATOM        25
            1   C8y C    27.5100  -18.9700
            2   C8x C    27.5100  -17.5700
            3   C8x C    26.2500  -16.8700
            4   C8y C    25.0600  -17.5700
            5   C8x C    25.0600  -18.9700
            6   C8x C    26.2500  -19.6700
            7   C5a C    28.7000  -19.6700
            8   N1a N    29.8900  -18.9700
            9   O5a O    28.7000  -21.0700
            10  O2a O    23.8000  -16.8700
            11  C1b C    22.6100  -17.5700
            12  C1b C    21.4200  -16.8700
            13  N1b N    20.2300  -17.5700
            14  C1b C    19.0400  -16.8700
            15  C1c C    17.8500  -17.5700
            16  C1b C    16.6600  -16.8700
            17  O1a O    17.8500  -18.9700
            18  O2a O    15.4700  -17.5700
            19  C8y C    15.4700  -18.9700
            20  C8y C    14.2576  -19.6700
            21  C8x C    14.2576  -21.0700
            22  C8x C    15.4700  -21.7700
            23  C8x C    16.6824  -21.0700
            24  C8x C    16.6824  -19.6700
            25  C1a C    13.0621  -18.9796
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   20  25 1
///
ENTRY       D06177                      Drug
NAME        Tolbutamide sodium, sterile;
            Orinase diagnostic (TN)
FORMULA     C12H17N2O3S. Na
EXACT_MASS  292.0858
MOL_WEIGHT  292.3297
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB03 V04CA01
            Chemical structure group: DG00115
EFFICACY    Diagnostic aid (diabetes)
TARGET      ABCC8(SUR1)/KCNJ11(KIR6.2) [HSA:6833 3767] [KO:K05032 K05004]
INTERACTION  
DBLINKS     CAS: 473-41-6
            PubChem: 47207835
            LigandBox: D06177
ATOM        19
            1   C8y C    33.3200  -19.6700
            2   S4a S    34.4400  -18.9700
            3   C8x C    32.0600  -19.0400
            4   C8x C    33.3200  -21.0700
            5   N1b N    35.9800  -19.7400 #-
            6   O3c O    35.2800  -17.7800
            7   O3c O    33.4600  -17.7100
            8   C8x C    30.8700  -19.6700
            9   C8x C    32.1300  -21.7700
            10  C5a C    37.1000  -19.0400
            11  C8y C    30.8700  -21.0700
            12  N1b N    38.3600  -19.6700
            13  O5a O    37.1000  -17.6400
            14  C1a C    29.6800  -21.7700
            15  C1b C    39.4800  -18.9700
            16  C1b C    40.6700  -19.6000
            17  C1b C    41.7900  -18.9000
            18  C1a C    42.9100  -19.5300
            19  Z   Na   36.4700  -21.7000 #+
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  11 2
///
ENTRY       D06178                      Drug
NAME        Tolevamer potassium sodium (USAN)
FORMULA     (C8H7O3S)n. aNa. (n-a)K
REMARK      ATC code: V03AE01
            Chemical structure group: DG01160
            Product (DG01160): D03263<JP/US> D03270<JP>
EFFICACY    Antidiarrheal
COMMENT     Treatment of Clostridium difficile associated diarrhea
INTERACTION  
DBLINKS     CAS: 81998-90-5
            PubChem: 47207836
ATOM        16
            1   C8x C    25.9700  -16.2400
            2   C8x C    25.9700  -17.6400
            3   C8y C    27.1824  -18.3400
            4   C8x C    28.3949  -17.6400
            5   C8x C    28.3949  -16.2400
            6   C8y C    27.1824  -15.5400
            7   C1b C    27.1824  -14.1402
            8   C1a C    25.9532  -13.4303
            9   Z   *    30.5480  -13.3798
            10  Z   *    23.0692  -14.6854
            11  S4a S    27.1824  -19.7398
            12  O1d O    27.1824  -21.1398 #-
            13  O1d O    25.7600  -19.7398
            14  O1d O    28.5600  -19.7398
            15  Z   Na   32.2000  -16.0300 #+
            16  Z   K    32.4100  -19.3200 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    3  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
BRACKET     1    24.3600  -21.6300   24.3600  -12.9500
            1    29.4000  -12.9500   29.4000  -21.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  11  12  13  14
  REPEAT    1 
            2    31.3600  -16.8000   31.3600  -15.1900
            2    33.6700  -15.1900   33.6700  -16.8000
            2  a
  ORIGINAL  2   15
  REPEAT    2 
            3    31.2900  -20.0200   31.2900  -18.6200
            3    33.8800  -18.6200   33.8800  -20.0200
            3  n-a
  ORIGINAL  3   16
  REPEAT    3 
///
ENTRY       D06179                      Drug
NAME        Tolevamer sodium (USAN)
FORMULA     (C8H7O3S. Na)n
REMARK      ATC code: V03AE01
            Chemical structure group: DG01160
            Product (DG01160): D03263<JP/US> D03270<JP>
EFFICACY    Antidiarrheal
COMMENT     Treatment of Clostridium difficile (C. difficile) associated diarrhea disease (toxin binder)
INTERACTION  
DBLINKS     CAS: 28038-50-8
            PubChem: 47207837
ATOM        15
            1   C8x C    23.4500  -17.0100
            2   C8x C    23.4500  -18.4100
            3   C8y C    24.6624  -19.1100
            4   C8x C    25.8749  -18.4100
            5   C8x C    25.8749  -17.0100
            6   C8y C    24.6624  -16.3100
            7   C1b C    24.6624  -14.9102
            8   C1a C    23.4332  -14.2003
            9   Z   *    29.7080  -13.6598
            10  Z   *    20.1992  -15.7354
            11  S4a S    24.6624  -20.5098
            12  O1d O    24.6624  -21.9098 #-
            13  O1d O    23.2400  -20.5098
            14  O1d O    26.0400  -20.5098
            15  Z   Na   26.6000  -21.9800 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    3  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
BRACKET     1    22.1200  -22.9600   22.1200  -12.8800
            1    28.2100  -12.8800   28.2100  -22.9600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  11  12  13  14  15
  REPEAT    1 
///
ENTRY       D06180                      Drug
NAME        Tolfamide (USAN/INN)
FORMULA     C8H12N3O2P
EXACT_MASS  213.0667
MOL_WEIGHT  213.1735
EFFICACY    Urease inhibitor
TARGET      urease [KO:K01428 K01429 K01430 K14048]
DBLINKS     CAS: 70788-29-3
            PubChem: 47207838
            LigandBox: D06180
            NIKKAJI: J19.139F
ATOM        14
            1   C8x C    14.8400  -16.1000
            2   C8x C    14.8400  -17.5000
            3   C8x C    16.0524  -18.2000
            4   C8y C    17.2649  -17.5000
            5   C8y C    17.2649  -16.1000
            6   C8x C    16.0524  -15.4000
            7   C5a C    18.4960  -15.3890
            8   C1a C    18.4960  -18.2110
            9   N1b N    19.7012  -16.0847
            10  O5a O    18.4957  -14.0001
            11  P1a P    20.8835  -15.4019
            12  N1a N    22.0960  -14.7019
            13  O3b O    20.1770  -14.1779
            14  N1a N    21.5767  -16.6027
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
///
ENTRY       D06181                      Drug
NAME        Tolgabide (USAN/INN)
FORMULA     C18H18Cl2N2O2
EXACT_MASS  364.0745
MOL_WEIGHT  365.2537
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
EFFICACY    Antiepileptic
COMMENT     Control of abnormal movements
DBLINKS     CAS: 86914-11-6
            PubChem: 47207839
            LigandBox: D06181
            NIKKAJI: J33.156B
ATOM        24
            1   C8x C    21.7336  -15.8082
            2   C8y C    21.7336  -17.2124
            3   C8x C    20.5400  -17.9145
            4   C8x C    19.2762  -17.2124
            5   C8y C    19.2762  -15.8082
            6   C8x C    20.5400  -15.1060
            7   C8x C    16.8890  -17.2124
            8   C8y C    16.8890  -15.8082
            9   C2c C    18.0826  -15.1060
            10  C8y C    15.6251  -17.9145
            11  C8x C    14.4315  -17.2124
            12  C8y C    14.4315  -15.8082
            13  C8y C    15.6251  -15.1060
            14  N2b N    18.0826  -13.7018
            15  X   Cl   22.9272  -17.9145
            16  X   Cl   15.6251  -19.3188
            17  C1b C    19.2762  -12.9997
            18  C1b C    20.4698  -13.7018
            19  C1b C    21.6634  -12.9997
            20  C5a C    22.8570  -13.7018
            21  N1a N    24.0506  -12.9997
            22  O5a O    22.8570  -15.1060
            23  O1a O    15.6079  -13.7200
            24  C1a C    13.2128  -15.1111
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    2  15 1
            17   10  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   13  23 1
            25   12  24 1
///
ENTRY       D06182                      Drug
NAME        Tolimidone (USAN)
FORMULA     C11H10N2O2
EXACT_MASS  202.0742
MOL_WEIGHT  202.2093
EFFICACY    Anti-ulcerative, Lyn kinase activator
TARGET      LYN [HSA:4067] [KO:K05854]
DBLINKS     CAS: 41964-07-2
            PubChem: 47207840
            LigandBox: D06182
            NIKKAJI: J16.876I
ATOM        15
            1   C8y C    10.3600  -18.0600
            2   C8x C    10.3600  -19.4600
            3   C8x C    11.5724  -20.1600
            4   C8x C    12.7849  -19.4600
            5   C8y C    12.7849  -18.0600
            6   C8x C    11.5724  -17.3600
            7   C8x C    15.2097  -19.4600
            8   C8y C    15.2097  -18.0600
            9   O2a O    13.9973  -17.3600
            10  N4x N    16.4222  -20.1600
            11  C8y C    17.6346  -19.4600
            12  N5x N    17.6346  -18.0600
            13  C8x C    16.4222  -17.3600
            14  C1a C     9.1476  -17.3600
            15  O5x O    18.8511  -20.1623
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   11  15 2
///
ENTRY       D06183                      Drug
NAME        Tolindate (USAN/INN)
FORMULA     C18H19NOS
EXACT_MASS  297.1187
MOL_WEIGHT  297.4146
EFFICACY    Antifungal
COMMENT     Thiocarbamate
DBLINKS     CAS: 27877-51-6
            PubChem: 47207841
            LigandBox: D06183
            NIKKAJI: J20.518D
ATOM        21
            1   C8y C    13.3000  -16.1700
            2   C8x C    13.3000  -14.7700
            3   C8x C    14.4900  -14.0700
            4   C8x C    15.7500  -14.7700
            5   C8y C    15.7500  -16.1700
            6   C8x C    14.4900  -16.8700
            7   C1a C    12.1100  -16.8700
            8   N1c N    16.9400  -16.8700
            9   C2c C    18.1300  -16.1700
            10  C1a C    16.9400  -18.2700
            11  O2a O    19.3200  -16.8700
            12  S0  S    18.1300  -14.7700
            13  C8y C    20.5100  -16.1700
            14  C8x C    20.5100  -14.7700
            15  C8x C    21.7700  -14.0700
            16  C8y C    22.9600  -14.7700
            17  C8y C    22.9600  -16.1700
            18  C8x C    21.7700  -16.8700
            19  C1x C    24.2900  -14.3500
            20  C1x C    25.1300  -15.4700
            21  C1x C    24.2900  -16.5900
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12    9  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   17  21 1
///
ENTRY       D06184                      Drug
NAME        Toliodium chloride (USAN/INN)
FORMULA     C14H14I. Cl
EXACT_MASS  343.9829
MOL_WEIGHT  344.6184
EFFICACY    Food additive (veterinary)
DBLINKS     CAS: 19028-28-5
            PubChem: 47207842
            NIKKAJI: J243.778C
ATOM        16
            1   C8x C     7.9800  -17.7800
            2   C8y C     7.9800  -19.1800
            3   C8x C     9.1924  -19.8800
            4   C8x C    10.4049  -19.1800
            5   C8y C    10.4049  -17.7800
            6   C8x C     9.1924  -17.0800
            7   C8x C    12.8297  -19.1800
            8   C8y C    12.8297  -17.7800
            9   X   I    11.6173  -17.0800 #+
            10  C8x C    14.0422  -19.8800
            11  C8y C    15.2546  -19.1800
            12  C8x C    15.2546  -17.7800
            13  C8x C    14.0422  -17.0800
            14  C1a C     6.7676  -19.8800
            15  C1a C    16.4711  -19.8823
            16  X   Cl   11.4100  -15.1200 #-
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
///
ENTRY       D06186                      Drug
NAME        Tolpyrramide (USAN/INN)
FORMULA     C12H16N2O3S
EXACT_MASS  268.0882
MOL_WEIGHT  268.332
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     CAS: 5588-38-5
            PubChem: 47207844
            ChEBI: 177526
            LigandBox: D06186
            NIKKAJI: J8.017I
ATOM        18
            1   C8y C    29.9981  -17.4369
            2   S4a S    31.2148  -16.7350
            3   C8x C    29.9981  -18.8408
            4   C8x C    28.8281  -16.7350
            5   N1b N    32.4314  -17.4369
            6   O3c O    32.1975  -15.7522
            7   O3c O    30.2320  -15.7522
            8   C8x C    28.8281  -19.5896
            9   C8x C    27.6114  -17.4369
            10  C5a C    33.6482  -16.7350
            11  C8y C    27.6114  -18.8408
            12  O5a O    33.6482  -15.3311
            13  C1a C    26.3479  -19.5896
            14  N1y N    34.8650  -17.4369
            15  C1x C    34.8650  -18.8369
            16  C1x C    36.1965  -19.2696
            17  C1x C    37.0194  -18.1369
            18  C1x C    36.1965  -17.0043
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   11  13 1
            13    9  11 1
            14   10  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  18 1
///
ENTRY       D06187                      Drug
NAME        Toltrazuril (USAN/INN)
FORMULA     C18H14F3N3O4S
EXACT_MASS  425.0657
MOL_WEIGHT  425.3817
EFFICACY    Coccidiostat (veterinary)
DBLINKS     CAS: 69004-03-1
            PubChem: 47207845
            LigandBox: D06187
            NIKKAJI: J22.790K
ATOM        29
            1   C8x C     7.8400  -17.5700
            2   C8y C     7.8400  -18.9700
            3   C8x C     9.0524  -19.6700
            4   C8x C    10.2649  -18.9700
            5   C8y C    10.2649  -17.5700
            6   C8x C     9.0524  -16.8700
            7   C8x C    12.6897  -18.9700
            8   C8y C    12.6897  -17.5700
            9   O2a O    11.4773  -16.8700
            10  C8x C    13.9022  -19.6700
            11  C8y C    15.1146  -18.9700
            12  C8x C    15.1146  -17.5700
            13  C8y C    13.9022  -16.8700
            14  S2a S     6.6276  -19.6700
            15  N4y N    16.3311  -19.6723
            16  C1d C     5.4321  -18.9796
            17  X   F     4.2196  -18.2796
            18  X   F     6.1429  -17.7479
            19  X   F     4.7435  -20.1727
            20  C1a C    13.9022  -15.4703
            21  C8y C    16.3310  -21.0698
            22  N4x N    17.5434  -21.7699
            23  C8y C    18.7559  -21.0699
            24  N4y N    18.7560  -19.6724
            25  C8y C    17.5435  -18.9724
            26  O5x O    17.5435  -17.5702
            27  O5x O    15.1028  -21.7790
            28  O5x O    19.9714  -21.7718
            29  C1a C    19.9725  -18.9701
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   13  20 1
            22   15  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   15  25 1
            28   25  26 2
            29   21  27 2
            30   23  28 2
            31   24  29 1
///
ENTRY       D06188            Crude     Drug
NAME        Tolu balsam (USP);
            Tolu balsam oil
SOURCE      Myroxylon balsamum [TAX:53906]
EFFICACY    Food additive
DBLINKS     CAS: 8024-03-1
            PubChem: 47207846
///
ENTRY       D06189                      Drug
NAME        Tonazocine mesylate (USAN)
FORMULA     C23H35NO2. CH4SO3
EXACT_MASS  453.2549
MOL_WEIGHT  453.6352
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
TARGET      OPRD1 [HSA:4985] [KO:K04213]
            OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 73789-00-1
            PubChem: 47207847
            LigandBox: D06189
ATOM        31
            1   O1d O    33.6969  -27.2881
            2   S4a S    33.6969  -28.5322
            3   C1a C    32.4529  -28.5322
            4   O1d O    34.9411  -28.5322
            5   O1d O    33.6969  -29.7763
            6   C1z C    19.9500  -29.4000
            7   C8y C    19.9500  -28.0700
            8   C1z C    21.2100  -30.1000
            9   C1a C    18.8300  -30.0300
            10  C1x C    21.2100  -28.7700
            11  C8x C    18.8300  -27.4400
            12  C8y C    21.2100  -27.4400
            13  C1y C    22.3300  -29.4000
            14  C1x C    23.4500  -28.7700
            15  C8y C    18.8300  -26.1100
            16  C1x C    22.3300  -28.1400
            17  C8x C    21.2100  -26.1100
            18  N1y N    23.4500  -30.1000
            19  C8x C    20.0200  -25.4100
            20  O1a O    17.7100  -25.4100
            21  C1a C    24.7100  -29.4000
            22  C1b C    22.4224  -30.8000
            23  C1b C    22.4224  -32.2000
            24  C5a C    23.6180  -32.8903
            25  C1b C    24.8052  -32.2048
            26  C1b C    25.9966  -32.8928
            27  C1b C    27.1859  -32.2061
            28  C1b C    28.3762  -32.8934
            29  C1a C    29.5661  -32.2064
            30  C1a C    19.9976  -30.8000
            31  O5a O    23.6181  -34.2997
BOND        32
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     6  10 1 #Up
            9     7  11 2
            10    7  12 1
            11    8  13 1
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 2
            16   13  18 1 #Up
            17   15  19 2
            18   15  20 1
            19   13  16 1
            20   14  18 1
            21   17  19 1
            22   18  21 1
            23    8  22 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31    8  30 1 #Up
            32   24  31 2
///
ENTRY       D06190                      Drug
NAME        Topixantrone (USAN/INN)
FORMULA     C21H26N6O2
EXACT_MASS  394.2117
MOL_WEIGHT  394.4701
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
EFFICACY    Antineoplastic
COMMENT     anthraquinone derivative
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 156090-18-5
            PubChem: 47207848
            LigandBox: D06190
ATOM        29
            1   N5x N    15.0500  -14.3500
            2   C8x C    15.0500  -15.7500
            3   C8x C    16.2624  -16.4500
            4   C8y C    17.4749  -15.7500
            5   C8y C    17.4749  -14.3500
            6   C8x C    16.2624  -13.6500
            7   C5x C    18.6873  -16.4500
            8   C8y C    19.8997  -15.7500
            9   C8y C    19.8997  -14.3500
            10  C8y C    18.6873  -13.6500
            11  C8y C    21.1122  -16.4500
            12  C8x C    22.3246  -15.7500
            13  C8x C    22.3246  -14.3500
            14  C8y C    21.1122  -13.6500
            15  N4y N    21.1122  -12.2500
            16  N5x N    18.6873  -12.2500
            17  O5x O    18.6873  -17.8500
            18  N1b N    21.1122  -17.8497
            19  C1b C    22.3454  -18.5620
            20  C1b C    23.5515  -17.8659
            21  N1c N    24.7333  -18.5484
            22  C1a C    25.9276  -17.8590
            23  C1a C    24.7333  -19.9498
            24  C1b C    23.5370  -12.2500
            25  C1b C    22.3246  -11.5500
            26  N1b N    24.7366  -11.5573
            27  C1b C    25.9259  -12.2440
            28  C1b C    27.1162  -11.5566
            29  O1a O    28.3061  -12.2436
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   14  15 1
            18   15  16 1
            19   16  10 2
            20    7  17 2
            21   11  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   21  23 1
            27   24  25 1
            28   15  25 1
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       D06191                      Drug
NAME        Topterone (USAN/INN)
FORMULA     C22H34O2
EXACT_MASS  330.2559
MOL_WEIGHT  330.5042
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
EFFICACY    Antiandrogen, Androgen receptor antagonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 60607-35-4
            PubChem: 47207849
            LigandBox: D06191
            NIKKAJI: J18.529I
ATOM        24
            1   C1x C    11.9000  -19.3200
            2   C5x C    11.9000  -20.7200
            3   C2x C    13.1124  -21.4200
            4   C2y C    14.3249  -20.7200
            5   C1z C    14.3249  -19.3200
            6   C1x C    13.1124  -18.6200
            7   C1x C    15.5373  -21.4200
            8   C1x C    16.7497  -20.7200
            9   C1y C    16.7497  -19.3200
            10  C1y C    15.5373  -18.6200
            11  C1y C    17.9622  -18.6200
            12  C1z C    17.9622  -17.2200
            13  C1x C    16.7497  -16.5200
            14  C1x C    15.5373  -17.2200
            15  C1x C    20.3870  -18.6200
            16  C1x C    20.3870  -17.2200
            17  C1z C    19.1746  -16.5200
            18  O5x O    10.6876  -21.4200
            19  C1a C    14.3249  -17.9200
            20  C1a C    17.9622  -15.8200
            21  O1a O    19.1746  -14.7000
            22  C1b C    20.3870  -15.8200
            23  C1b C    21.5866  -16.5127
            24  C1a C    22.7759  -15.8260
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   17  22 1 #Down
            26   22  23 1
            27   23  24 1
///
ENTRY       D06192                      Drug
NAME        Toquizine (USAN)
FORMULA     C23H29N5O
EXACT_MASS  391.2372
MOL_WEIGHT  391.5093
EFFICACY    Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 7125-71-5
            PubChem: 47207850
            LigandBox: D06192
            NIKKAJI: J8.896J
ATOM        29
            1   C1y C    31.1517  -17.8069
            2   C8y C    29.9756  -18.4961
            3   C1y C    32.3334  -18.4905
            4   C1x C    31.1517  -16.4396
            5   C8y C    29.9756  -19.8633
            6   C8x C    28.7881  -17.8125
            7   N1y N    33.5153  -17.8069
            8   C1x C    32.3394  -19.8576
            9   C1y C    32.3334  -15.7619
            10  C8y C    31.1517  -20.5413
            11  C8y C    28.7881  -20.5413
            12  C8x C    27.6120  -18.4961
            13  C1x C    33.5153  -16.4396
            14  C1a C    34.6914  -18.4846
            15  N1b N    32.3218  -14.3946
            16  C8x C    31.1517  -21.9084
            17  N4y N    28.7881  -21.9084
            18  C8x C    27.6062  -19.8633
            19  C5a C    33.5037  -13.7110
            20  O5a O    33.4979  -12.3440
            21  N4y N    34.6797  -14.3889
            22  N5x N    34.6365  -15.7846
            23  C8y C    35.9451  -16.2596
            24  C8x C    36.8012  -15.1618
            25  C8y C    36.0216  -14.0084
            26  C1a C    36.3245  -17.5792
            27  C1a C    36.4920  -12.7125
            28  C1a C    26.3593  -21.9084
            29  C1b C    27.5738  -22.6095
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   15  19 1
            19   19  20 2
            20   19  21 1
            21    8  10 1
            22    9  13 1
            23   12  18 1
            24   16  17 1
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   21  25 1
            30   23  26 1
            31   25  27 1
            32   28  29 1
            33   17  29 1
///
ENTRY       D06193                      Drug
NAME        Toralizumab (USAN/INN)
EFFICACY    Antineoplastic, Anti-CD154 antibody
COMMENT     Monoclonal antibody
            Treatment of antibody-mediated disorders (immune thrombocytopenic purpura, lupus nephritis, rheumatoid arthritis), T-cell-mediated diseases (multiple sclerosis, Crohn's disease, and transplantation such as solid organ transplantation, pancreatic islet cell transplantation, and corneal transplantation), and B-cell malignancies (such as CLL/small lymphoma, follicular cell lymphoma grade I or II, marginal zone lymphoma, mantle cell lymphoma, MALT lymphoma, Waldenstrom's macroglobulinemia, monocytoid B-cell lymphoma, relapsed/refractory Hodgkin's disease)
TARGET      TNFSF5 (CD154) [HSA:959] [KO:K03161]
DBLINKS     CAS: 252662-47-8
            PubChem: 47207851
///
ENTRY       D06194                      Drug
NAME        Torapsel (USAN/INN)
FORMULA     C2726H4186N710O846S20
EXACT_MASS  61044.0773
MOL_WEIGHT  61081.9544
SEQUENCE    QATEYEYLDY DFLPETEPPE MLRNSTDTTP LTGPGTPEST TVEPAARPHT CPPCPAPEAL
            GAPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPVPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Disulfide bridge: 86-146, 192-250, 51-51', 54-54')
  TYPE      Peptide
EFFICACY    P-Selectin antagonist
COMMENT     42-89-glycoprotein (human clone PMT21:PL85 P-selectin glycoprotein ligand 1) fusion protein with immunoglobulin (human constant region)
TARGET      SELP (CD62P) [HSA:6403] [KO:K06496]
DBLINKS     CAS: 204658-47-9
            PubChem: 47207852
///
ENTRY       D06195                      Drug
NAME        Torcetrapib (USAN/INN)
FORMULA     C26H25F9N2O4
EXACT_MASS  600.1671
MOL_WEIGHT  600.4733
EFFICACY    Anti-atherosclerotic, Cholesteryl ester transfer protein inhibitor
COMMENT     Treatment of atherosclerosis, Heart disease
TARGET      CETP [HSA:1071] [KO:K16835]
DBLINKS     CAS: 262352-17-0
            PubChem: 47207853
            ChEBI: 49203
            PDB-CCD: 0RP
            LigandBox: D06195
            NIKKAJI: J1.996.201F
ATOM        41
            1   C8y C    23.3800  -30.7300
            2   C8x C    23.3800  -32.1300
            3   C8y C    24.5924  -32.8300
            4   C8x C    25.8049  -32.1300
            5   C8y C    25.8049  -30.7300
            6   C8x C    24.5924  -30.0300
            7   C1d C    22.1676  -30.0300
            8   C1b C    27.0360  -30.0190
            9   C1d C    24.5924  -34.2298
            10  N1c N    28.2412  -30.7147
            11  C1y C    29.4235  -30.0319
            12  X   F    25.9924  -34.2298
            13  X   F    23.1924  -34.2298
            14  X   F    24.5924  -35.6298
            15  X   F    20.9551  -29.3300
            16  X   F    22.8676  -28.8176
            17  X   F    21.4676  -31.2424
            18  C8y C    30.6175  -30.7212
            19  C8y C    31.8299  -30.0212
            20  N1y N    31.8299  -28.6212
            21  C1y C    30.6360  -27.9319
            22  C1x C    29.4235  -28.6319
            23  C8x C    30.6175  -32.1212
            24  C8y C    31.8299  -32.8212
            25  C8x C    33.0423  -32.1212
            26  C8x C    33.0423  -30.7212
            27  C1d C    31.8298  -34.2299
            28  X   F    30.4298  -34.2299
            29  X   F    33.2298  -34.2299
            30  X   F    31.8298  -35.6299
            31  C7a C    33.0534  -27.9146
            32  O6a O    34.2624  -28.6125
            33  O7a O    33.0532  -26.5301
            34  C1b C    34.2556  -25.8355
            35  C1a C    35.4465  -26.5229
            36  C1b C    30.6359  -26.5302
            37  C1a C    29.4416  -25.8405
            38  C7a C    28.2416  -32.1296
            39  O7a O    29.4305  -32.8159
            40  O6a O    27.0057  -32.8439
            41  C1a C    29.4305  -34.2159
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11   11  10 1 #Up
            12    9  12 1
            13    9  13 1
            14    9  14 1
            15    7  15 1
            16    7  16 1
            17    7  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   11  22 1
            24   18  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   19  26 2
            29   24  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   20  31 1
            34   31  32 2
            35   31  33 1
            36   33  34 1
            37   34  35 1
            38   21  36 1 #Up
            39   36  37 1
            40   10  38 1
            41   38  39 1
            42   38  40 2
            43   39  41 1
///
ENTRY       D06196                      Drug
NAME        Torcitabine (USAN/INN)
FORMULA     C9H13N3O4
EXACT_MASS  227.0906
MOL_WEIGHT  227.2172
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
REMARK      Same as: C21554
EFFICACY    Antiviral
COMMENT     Treatment of hepatitis B infection
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 40093-94-5
            PubChem: 47207854
            PDB-CCD: LDC
            LigandBox: D06196
ATOM        16
            1   C1y C    18.3106  -15.9773
            2   N4y N    19.6440  -15.5577
            3   O2x O    17.1672  -15.1140
            4   C1x C    17.8965  -17.2725
            5   C8y C    20.8438  -16.2612
            6   C8x C    19.6538  -14.1739
            7   C1y C    16.0413  -15.9541
            8   C1y C    16.4788  -17.2725
            9   N5x N    22.0649  -15.5782
            10  O5x O    20.8447  -17.6665
            11  C8x C    20.8655  -13.4750
            12  C1b C    14.7054  -15.5282
            13  O1a O    16.0471  -18.6376
            14  C8y C    22.0621  -14.1912
            15  O1a O    13.6729  -16.4674
            16  N1a N    23.2946  -13.5056
BOND        17
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 2
            14   12  15 1
            15   14  16 1
            16    7   8 1
            17   11  14 1
///
ENTRY       D06197                      Drug
NAME        Tosagestin (USAN/INN)
FORMULA     C21H24O2
EXACT_MASS  308.1776
MOL_WEIGHT  308.4141
EFFICACY    Contraceptive
COMMENT     progestin
            Hormonal contraception, Hormone replacement therapy
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 110072-15-6
            PubChem: 47207855
            LigandBox: D06197
ATOM        23
            1   C1x C    27.5730  -18.6322
            2   C5x C    27.5730  -19.9904
            3   C2x C    28.7492  -20.6695
            4   C2y C    29.9255  -19.9904
            5   C1y C    29.9255  -18.6322
            6   C1x C    28.7492  -17.9530
            7   C1x C    31.1017  -20.6695
            8   C1x C    32.2780  -19.9904
            9   C1y C    32.2780  -18.6322
            10  C1y C    31.1017  -17.9530
            11  C1y C    33.4543  -17.9530
            12  C1z C    33.4543  -16.5949
            13  C1x C    32.2780  -15.9158
            14  C2y C    31.1017  -16.5949
            15  O5x O    26.3968  -20.6695
            16  C1a C    33.4543  -15.2367
            17  C2a C    29.9275  -15.9169
            18  C2x C    35.8118  -17.9530
            19  C2x C    35.8118  -16.5949
            20  C1z C    34.6330  -15.9143
            21  O1a O    34.6324  -14.3112
            22  C3b C    35.8118  -15.2338
            23  C3a C    36.9905  -14.5532
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   14  17 2
            20   11  18 1
            21   18  19 2
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   20  22 1 #Down
            26   22  23 3
///
ENTRY       D06198                      Drug
NAME        Tosifen (USAN/INN)
FORMULA     C17H20N2O3S
EXACT_MASS  332.1195
MOL_WEIGHT  332.4173
EFFICACY    Anti-anginal
DBLINKS     CAS: 32295-18-4
            PubChem: 47207856
            LigandBox: D06198
            NIKKAJI: J17.848I
ATOM        23
            1   C8y C    27.9640  -17.9437
            2   S4a S    26.7829  -17.2478
            3   C8x C    29.1684  -17.2595
            4   C8x C    27.9640  -19.2942
            5   N1b N    25.2629  -17.9963
            6   O3c O    25.9702  -16.0435
            7   O3c O    27.7828  -15.9850
            8   C8x C    30.3613  -17.9378
            9   C8x C    29.1510  -20.0016
            10  C5a C    24.1169  -17.2712
            11  C8y C    30.3613  -19.3117
            12  N1b N    22.9066  -17.9144
            13  O5a O    24.1813  -15.8914
            14  C1a C    31.5482  -20.0016
            15  C1c C    21.7724  -17.1893
            16  C1b C    20.6147  -17.8676
            17  C8y C    19.4337  -17.1368
            18  C1a C    21.7989  -15.8203
            19  C8x C    19.4763  -15.7501
            20  C8x C    18.2859  -15.0132
            21  C8x C    16.9825  -15.6757
            22  C8x C    17.0100  -17.0624
            23  C8x C    18.2003  -17.7993
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17    9  11 2
            18   15  18 1 #Down
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   17  23 1
///
ENTRY       D06199                      Drug
NAME        Trabectedin (JAN/USAN/INN);
            Yondelis (TN)
FORMULA     C39H43N3O11S
EXACT_MASS  761.2618
MOL_WEIGHT  761.8372
SOURCE      Ecteinascidia turbinata [TAX:284476]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C16875
            Therapeutic category: 4291
            ATC code: L01CX01
            Product: D06199<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Liposarcoma [DS:H02427]
            Leiomyosarcoma [DS:H02427]
COMMENT     Tetrahydroisoquinoline
TARGET      DNA
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 114899-77-3
            PubChem: 47207857
            ChEBI: 84050
            LigandBox: D06199
            NIKKAJI: J1.013.169C
ATOM        54
            1   C1z C    35.2722  -12.9001
            2   C8y C    36.5054  -13.5571
            3   C8y C    37.6933  -12.8163
            4   C1x C    37.6457  -11.4171
            5   C1x C    36.4125  -10.7600
            6   N1x N    35.2946  -11.5009
            7   C1y C    24.2020  -16.2550
            8   C1y C    25.6031  -16.2550
            9   N1y N    26.5958  -17.2405
            10  C1y C    26.5958  -18.6416
            11  C1y C    25.6031  -19.6343
            12  C8y C    24.2020  -19.6343
            13  C8y C    23.2163  -18.6416
            14  C1x C    23.2163  -17.2405
            15  C8x C    21.8627  -18.9992
            16  C8y C    21.4956  -20.3502
            17  C8y C    22.4813  -21.3429
            18  C8y C    23.8349  -20.9853
            19  C1y C    27.8082  -19.3416
            20  C8y C    29.0206  -18.6416
            21  C8y C    29.0206  -17.2405
            22  C1y C    27.8082  -16.5405
            23  C8y C    30.2331  -19.3416
            24  C8y C    31.4455  -18.6416
            25  C8y C    31.4455  -17.2405
            26  C8y C    30.2331  -16.5405
            27  O2x O    32.4859  -16.3037
            28  C1x C    31.9165  -15.0247
            29  O2x O    30.5242  -15.1711
            30  O1a O    26.1441  -14.9418
            31  N1y N    25.6119  -17.5249
            32  C1a C    24.1895  -17.5249
            33  O1a O    24.8108  -21.9687
            34  O2a O    22.1117  -22.7034
            35  C1a C    20.1320  -20.7103
            36  C1a C    20.7718  -23.0572
            37  C1x C    27.8085  -15.1201
            38  S2x S    27.8082  -23.3316
            39  O7x O    29.0072  -14.4282
            40  C7x C    28.9593  -13.0202
            41  O6a O    27.7400  -12.3701
            42  C1a C    32.6370  -19.3293
            43  C1x C    35.2722  -23.3301
            44  O7a O    30.2332  -20.7200
            45  C7a C    31.4508  -21.4229
            46  C8x C    36.5530  -14.9563
            47  C8y C    37.7885  -15.6147
            48  C8y C    38.9064  -14.8738
            49  C8x C    38.9288  -13.4746
            50  O2a O    37.7853  -17.0089
            51  C1a C    39.1119  -17.6564
            52  O1a O    40.1304  -15.5436
            53  C1a C    32.6487  -20.7310
            54  O6a O    31.4509  -22.8198
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14   7 1
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 2
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    9  22 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   26  29 1
            34    8  30 1 #Down
            35    7  31 1 #Up
            36   11  31 1 #Up
            37   31  32 1
            38   18  33 1
            39   17  34 1
            40   16  35 1
            41   34  36 1
            42   22  37 1 #Up
            43   19  38 1 #Up
            44   37  39 1
            45   39  40 1
            46   40  41 2
            47   24  42 1
            48    1  40 1 #Down
            49    1  43 1 #Up
            50   38  43 1
            51   23  44 1
            52   44  45 1
            53    2  46 2
            54   46  47 1
            55   47  48 2
            56   48  49 1
            57    3  49 2
            58   47  50 1
            59   50  51 1
            60   48  52 1
            61   45  53 1
            62   45  54 2
///
ENTRY       D06200                      Drug
NAME        Tracazolate (USAN/INN)
FORMULA     C16H24N4O2
EXACT_MASS  304.1899
MOL_WEIGHT  304.3874
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 41094-88-6
            PubChem: 47207858
            LigandBox: D06200
            NIKKAJI: J16.874B
ATOM        22
            1   C8y C    24.5475  -20.7649
            2   C8y C    24.5475  -19.3617
            3   C8y C    25.7402  -18.6601
            4   C8y C    27.0032  -19.3617
            5   C8y C    27.0032  -20.7649
            6   N5x N    25.7402  -21.4666
            7   C8x C    28.3362  -18.9407
            8   N5x N    29.1081  -20.0633
            9   N4y N    28.3362  -21.1859
            10  C1b C    28.7927  -22.5129
            11  C1a C    30.2047  -22.7878
            12  N1b N    25.7930  -17.2569
            13  C1b C    26.9422  -16.5327
            14  C1b C    26.9422  -15.1295
            15  C1b C    28.1409  -14.4376
            16  C7a C    23.3293  -18.6649
            17  O7a O    22.1381  -19.3594
            18  O6a O    23.3235  -17.2571
            19  C1b C    20.9389  -18.6735
            20  C1a C    19.7550  -19.3636
            21  C1a C    28.1413  -13.0141
            22  C1a C    23.3388  -21.4564
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    2  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   15  21 1
            23    1  22 1
///
ENTRY       D06201                      Drug
NAME        Tralonide (USAN/INN)
FORMULA     C24H28Cl2F2O4
EXACT_MASS  488.1333
MOL_WEIGHT  489.3795
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 21365-49-1
            PubChem: 47207859
            LigandBox: D06201
            NIKKAJI: J11.257G
ATOM        32
            1   C2x C    20.0029  -19.3452
            2   C5x C    20.0029  -20.7026
            3   C2x C    21.1784  -21.3812
            4   C2y C    22.3538  -20.7026
            5   C1z C    22.3538  -19.3452
            6   C2x C    21.1784  -18.6665
            7   C1y C    23.5294  -21.3812
            8   C1x C    24.7048  -20.7026
            9   C1y C    24.7048  -19.3452
            10  C1z C    23.5294  -18.6665
            11  C1y C    25.8803  -18.6665
            12  C1z C    25.8803  -17.3093
            13  C1x C    24.7048  -16.6307
            14  C1y C    23.5294  -17.3093
            15  C1x C    28.2312  -18.6665
            16  C1y C    28.2312  -17.3093
            17  C1z C    27.0558  -16.6307
            18  X   Cl   23.5320  -20.0240
            19  C1a C    25.9073  -15.9520
            20  C1a C    22.3508  -17.9488
            21  X   Cl   22.3051  -16.6025
            22  O5x O    18.8027  -21.3958
            23  C5a C    27.0554  -14.9974
            24  C1b C    25.8593  -14.3073
            25  O5a O    28.2768  -14.2918
            26  O2x O    28.2589  -15.9052
            27  O2x O    29.6546  -17.3009
            28  C1z C    29.6546  -15.9052
            29  C1a C    29.6546  -14.5054
            30  C1a C    31.0544  -15.9052
            31  X   F    24.6375  -15.0135
            32  X   F    23.5292  -22.7500
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   10  18 1 #Down
            22   12  19 1 #Up
            23    5  20 1 #Up
            24   14  21 1 #Up
            25    2  22 2
            26   17  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   17  26 1 #Down
            30   16  27 1 #Down
            31   26  28 1
            32   27  28 1
            33   28  29 1
            34   28  30 1
            35   24  31 1
            36    7  32 1 #Down
///
ENTRY       D06202                      Drug
NAME        Tramiprosate (USAN);
            3-Amino-1-propanesulfonic acid;
            3APS
FORMULA     C3H9NO3S
EXACT_MASS  139.0303
MOL_WEIGHT  139.1735
REMARK      Same as: C03349
EFFICACY    Dementia therapeutic agent
COMMENT     Treatment of mild-to-moderate Alzheimer's disease, treatment of cerebral amyloid angiopathy
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 3687-18-1
            PubChem: 47207860
            ChEBI: 1457
            PDB-CCD: A20
            LigandBox: D06202
            NIKKAJI: J205.597J
ATOM        8
            1   N1a N    10.7100  -11.5500
            2   C1b C    11.9224  -12.2500
            3   C1b C    13.1179  -11.5596
            4   C1b C    14.3053  -12.2451
            5   S4a S    15.4965  -11.5571
            6   O1d O    16.6860  -12.2438
            7   O1d O    14.5066  -10.5671
            8   O1d O    16.4865  -10.5671
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     5   8 2
///
ENTRY       D06203                      Drug
NAME        Transcainide (USAN/INN)
FORMULA     C22H35N3O2
EXACT_MASS  373.2729
MOL_WEIGHT  373.5322
EFFICACY    Antiarrhythmic, Cardiac depressant, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 88296-62-2
            PubChem: 47207861
            LigandBox: D06203
            NIKKAJI: J263.287J
ATOM        27
            1   C1y C    28.6388  -19.5779
            2   C1y C    28.6277  -20.8956
            3   C1x C    29.7901  -21.5797
            4   C1x C    30.9637  -20.9151
            5   C1x C    30.9748  -19.5975
            6   C1x C    29.8125  -18.9134
            7   C8x C    18.9246  -16.8493
            8   C8x C    18.9246  -15.5005
            9   C8x C    20.0710  -14.8262
            10  C8y C    21.2849  -15.5005
            11  C8y C    21.2849  -16.8493
            12  C8y C    20.0710  -17.5237
            13  C1a C    20.0710  -18.8724
            14  C1a C    22.4314  -14.8262
            15  N1b N    22.5662  -17.5237
            16  C5a C    23.8746  -16.8588
            17  C1z C    25.1477  -17.5285
            18  C1x C    25.1366  -18.8724
            19  C1x C    26.2990  -19.5565
            20  N1y N    27.5427  -18.8917
            21  C1x C    27.4837  -17.5478
            22  C1x C    26.3213  -16.8637
            23  N1c N    25.1477  -14.9658
            24  C1a C    26.3036  -14.2983
            25  C1a C    23.9635  -14.2821
            26  O1a O    27.4600  -21.5568
            27  O5a O    23.8844  -15.4701
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   12  13 1
            14   10  14 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   17  23 1
            25   23  24 1
            26   23  25 1
            27    1  20 1 #Down
            28    2  26 1 #Up
            29   16  27 2
///
ENTRY       D06204                      Drug
NAME        Traxoprodil mesylate (USAN);
            Traxoprodil mesylate hydrate
FORMULA     C20H25NO3. CH4SO3. 3H2O
EXACT_MASS  477.2033
MOL_WEIGHT  477.5689
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
EFFICACY    Analgesic, Antiparkinsonian, Neuroprotectant, NMDA 2B receptor antagonist
COMMENT     Treatment of traumatic brain injury (highly selectve NR21 NMDA receptor antagonist)
TARGET      GRIN2B (NMDAR2B) [HSA:2904] [KO:K05210]
INTERACTION  
DBLINKS     CAS: 189894-57-3
            PubChem: 47207862
            LigandBox: D06204
ATOM        32
            1   C8x C    18.5624  -19.3486
            2   C8y C    18.5624  -20.7510
            3   C8x C    19.7768  -21.4521
            4   C8x C    20.9914  -20.7510
            5   C8y C    20.9914  -19.3486
            6   C8x C    19.7768  -18.6474
            7   O1a O    17.3479  -21.4521
            8   C1c C    22.2246  -18.6363
            9   C1c C    23.4319  -19.3332
            10  O1a O    22.2243  -17.2451
            11  N1y N    24.6162  -18.6493
            12  C1a C    23.4323  -20.7505
            13  C1x C    25.8123  -19.3397
            14  C1x C    27.0267  -18.6385
            15  C1z C    27.0267  -17.2361
            16  C1x C    25.8308  -16.5457
            17  C1x C    24.6162  -17.2469
            18  C8y C    28.2523  -16.5283
            19  O1a O    27.0267  -15.8337
            20  C8x C    29.4634  -17.2274
            21  C8x C    30.6779  -16.5261
            22  C8x C    30.6778  -15.1237
            23  C8x C    29.4667  -14.4247
            24  C8x C    28.2522  -15.1259
            25  O1d O    32.5035  -18.4603
            26  S4a S    32.5035  -19.8587
            27  C1a C    31.1053  -19.8587
            28  O1d O    33.9019  -19.8587
            29  O1d O    32.5035  -21.2570
            30  O0  O    33.8100  -15.8900
            31  O0  O    33.8100  -15.8900
            32  O0  O    33.8100  -15.8900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12    9  12 1 #Up
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   11  17 1
            19   15  18 1
            20   15  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   25  26 2
            28   26  27 1
            29   26  28 1
            30   26  29 2
BRACKET     1    31.7100  -16.8000   31.7100  -14.9800
            1    34.4400  -14.9800   34.4400  -16.8000
            1  3
  ORIGINAL  1   30
  REPEAT    1   31  32
///
ENTRY       D06205                      Drug
NAME        Trebenzomine hydrochloride (USAN)
FORMULA     C12H17NO. HCl
EXACT_MASS  227.1077
MOL_WEIGHT  227.7304
EFFICACY    Antidepressant
DBLINKS     CAS: 23915-74-4
            PubChem: 47207863
            LigandBox: D06205
ATOM        15
            1   C8x C    15.6800  -17.1500
            2   C8x C    15.6800  -18.5500
            3   C8x C    16.8924  -19.2500
            4   C8y C    18.1049  -18.5500
            5   C8y C    18.1049  -17.1500
            6   C8x C    16.8924  -16.4500
            7   C1x C    19.3173  -19.2500
            8   C1y C    20.5297  -18.5500
            9   C1y C    20.5297  -17.1500
            10  O2x O    19.3173  -16.4500
            11  C1a C    21.7273  -16.4585
            12  N1c N    21.7273  -19.2415
            13  C1a C    22.9156  -18.5555
            14  C1a C    21.7274  -20.6497
            15  X   Cl   25.9700  -17.5000
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 1
///
ENTRY       D06206                      Drug
NAME        Trecetilide fumarate (USAN)
FORMULA     (C21H37FN2O3S)2. C4H4O4
EXACT_MASS  948.5127
MOL_WEIGHT  949.2591
REMARK      Chemical structure group: DG02906
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Class III antiarrhythmic agent
            Sematilide derivative
TARGET      KCNH2 [HSA:3757] [KO:K04905]
DBLINKS     CAS: 191349-60-7
            PubChem: 47207864
            LigandBox: D06206
ATOM        64
            1   C6a C    41.0200  -19.6000
            2   C2b C    42.2100  -20.3000
            3   O6a O    39.7600  -20.3000
            4   O6a O    41.0200  -18.2000
            5   C2b C    43.4000  -19.6000
            6   C6a C    44.6600  -20.3000
            7   O6a O    45.8500  -19.6000
            8   O6a O    44.6600  -21.7000
            9   C8y C    29.3300  -20.4400
            10  C8x C    29.3300  -21.8400
            11  C8x C    30.5200  -19.7400
            12  C1c C    28.0700  -19.7400
            13  C8x C    30.5200  -22.6100
            14  C8x C    31.7800  -20.4400
            15  C1b C    26.8800  -20.4400
            16  O1a O    28.0700  -18.3400
            17  C8y C    31.7800  -21.8400
            18  C1b C    25.6200  -19.7400
            19  N1b N    32.9700  -22.5400
            20  C1b C    24.4300  -20.4400
            21  S4a S    34.2300  -21.8400
            22  N1c N    23.2400  -19.7400
            23  C1a C    35.4200  -22.5400
            24  O3c O    32.9700  -21.1400
            25  O3c O    35.2800  -21.1400
            26  C1b C    23.2400  -18.3400
            27  C1a C    24.4300  -17.6400
            28  C1b C    21.9800  -20.4400
            29  C1b C    20.7900  -19.7400
            30  C1b C    19.6000  -20.4400
            31  C1b C    18.4100  -19.7400
            32  C1b C    17.1500  -20.4400
            33  C1d C    15.9600  -19.7400
            34  C1a C    14.7700  -20.4400
            35  X   F    17.1500  -19.0400
            36  C1a C    14.7700  -19.0400
            37  C8y C    29.3300  -20.4400
            38  C8x C    29.3300  -21.8400
            39  C8x C    30.5200  -22.6100
            40  C8y C    31.7800  -21.8400
            41  N1b N    32.9700  -22.5400
            42  S4a S    34.2300  -21.8400
            43  C1a C    35.4200  -22.5400
            44  O3c O    32.9700  -21.1400
            45  O3c O    35.2800  -21.1400
            46  C8x C    31.7800  -20.4400
            47  C8x C    30.5200  -19.7400
            48  C1c C    28.0700  -19.7400
            49  C1b C    26.8800  -20.4400
            50  C1b C    25.6200  -19.7400
            51  C1b C    24.4300  -20.4400
            52  N1c N    23.2400  -19.7400
            53  C1b C    23.2400  -18.3400
            54  C1a C    24.4300  -17.6400
            55  C1b C    21.9800  -20.4400
            56  C1b C    20.7900  -19.7400
            57  C1b C    19.6000  -20.4400
            58  C1b C    18.4100  -19.7400
            59  C1b C    17.1500  -20.4400
            60  C1d C    15.9600  -19.7400
            61  C1a C    14.7700  -20.4400
            62  X   F    17.1500  -19.0400
            63  C1a C    14.7700  -19.0400
            64  O1a O    28.0700  -18.3400
BOND        63
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 1
            14   12  16 1 #Down
            15   13  17 1
            16   15  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20   20  22 1
            21   21  23 1
            22   21  24 2
            23   21  25 2
            24   22  26 1
            25   14  17 2
            26   26  27 1
            27   22  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   37  38 1
            37   37  47 2
            38   37  48 1
            39   38  39 2
            40   47  46 1
            41   48  49 1
            42   48  64 1 #Down
            43   39  40 1
            44   49  50 1
            45   40  41 1
            46   50  51 1
            47   41  42 1
            48   51  52 1
            49   42  43 1
            50   42  44 2
            51   42  45 2
            52   52  53 1
            53   46  40 2
            54   53  54 1
            55   52  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   60  62 1
            63   60  63 1
BRACKET     1    12.3200  -24.6400   12.3200  -15.9600
            1    37.3800  -15.9600   37.3800  -24.6400
            1  2
  ORIGINAL  1    9  10  13  17  19  21  23  24  25  14  11  12  15  18  20  22
            1   26  27  28  29  30  31  32  33  34  35  36  16
  REPEAT    1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60  61  62  63  64
///
ENTRY       D06207                      Drug
NAME        Trecovirsen sodium (USAN)
EFFICACY    Antiviral, Translation inhibitor
COMMENT     Antisense oligonucleotide
TARGET      HIV gag [KO:K22951] (mRNA)
DBLINKS     CAS: 170274-79-0
            PubChem: 47207865
///
ENTRY       D06208                      Drug
NAME        Trefentanil hydrochloride (USAN)
FORMULA     C25H31FN6O2. HCl
EXACT_MASS  502.2259
MOL_WEIGHT  503.012
CLASS       Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 120656-93-1
            PubChem: 47207866
            LigandBox: D06208
ATOM        35
            1   X   Cl   30.5200  -25.3400
            2   C8x C    15.9600  -27.4400
            3   C8x C    15.9600  -28.8400
            4   C8x C    17.1500  -29.5400
            5   C8x C    18.4100  -28.8400
            6   C8y C    18.4100  -27.4400
            7   C8y C    17.1500  -26.7400
            8   N1c N    19.6000  -26.7400
            9   C1z C    20.8600  -27.4400
            10  C1x C    20.8600  -28.8400
            11  C1x C    22.0500  -29.5400
            12  N1y N    23.2400  -28.8400
            13  C1x C    23.2400  -27.4400
            14  C1x C    22.0500  -26.7400
            15  C1b C    24.5000  -29.5400
            16  C1b C    25.6900  -28.8400
            17  N4y N    26.8800  -29.5400
            18  N5x N    27.2300  -30.8700
            19  N5x N    28.6300  -30.8700
            20  N4y N    29.1200  -29.6100
            21  C8y C    28.0000  -28.7700
            22  C5a C    19.6000  -25.3400
            23  O5a O    18.4100  -24.6400
            24  C1b C    20.8600  -24.6400
            25  C1a C    22.0500  -25.3400
            26  O5x O    28.0000  -27.3700
            27  C1b C    30.3100  -28.9100
            28  C1a C    31.5000  -29.6100
            29  X   F    17.1328  -25.3401
            30  C8x C    18.3400  -29.7500
            31  C8x C    18.3400  -31.1500
            32  C8x C    19.5524  -31.8500
            33  C8x C    20.7649  -31.1500
            34  C8x C    20.7649  -29.7500
            35  C8y C    19.5524  -29.0500
BOND        37
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23    8  22 1
            24   22  23 2
            25   22  24 1
            26   24  25 1
            27   21  26 2
            28   27  28 1
            29   27  20 1
            30    7  29 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   30  35 1
            37    9  35 1
///
ENTRY       D06209                      Drug
NAME        Treloxinate (USAN/INN)
FORMULA     C16H12Cl2O4
EXACT_MASS  338.0113
MOL_WEIGHT  339.1701
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic
INTERACTION  
DBLINKS     CAS: 30910-27-1
            PubChem: 47207867
            ChEBI: 177507
            LigandBox: D06209
            NIKKAJI: J20.517F
ATOM        22
            1   C1y C    20.4279   -8.0189
            2   O2x O    21.4234   -9.0048
            3   C8y C    21.4352  -10.4036
            4   C8y C    20.4493  -11.3991
            5   C1x C    19.0455  -11.4060
            6   C8y C    18.0499  -10.4200
            7   C8y C    18.0481   -9.0211
            8   O2x O    19.0340   -8.0255
            9   C8x C    16.8347   -8.3227
            10  C8x C    15.6232   -9.0243
            11  C8y C    15.6251  -10.4233
            12  C8x C    16.8384  -11.1217
            13  C8x C    20.8182  -12.7497
            14  C8y C    22.1723  -13.1054
            15  C8x C    23.1582  -12.1099
            16  C8x C    22.7893  -10.7594
            17  C7a C    20.9585   -6.7201
            18  X   Cl   14.4095  -11.1272
            19  X   Cl   22.5466  -14.4756
            20  O6a O    20.0947   -5.6054
            21  O7a O    22.3289   -6.5329
            22  C1a C    23.1743   -7.6240
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    6  12 2
            14    4  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    3  16 2
            19    1  17 1
            20   11  18 1
            21   14  19 1
            22   17  20 2
            23   17  21 1
            24   21  22 1
///
ENTRY       D06210                      Drug
NAME        Tremacamra (USAN)
SEQUENCE    QTSVSPSKVI LPRGGSVLVT CSTSCDQPKL LGIETPLPKK ELLLPGNNRK VYELSNVQED
            SQPMCYSNCP DGQSTAKTFL TVYWTPERVE LAPLPSWQPV GKNLTLRCQV EGGAPRANLT
            VVLLRGEKEL KREPAVGEPA EVTTTVLVRR DHHGANFSCR TELDLRPQGL ELFENTSAPY
            QLQTFVLPAT PPQLVSPRVL EVDTQGTVVC SLDGLFPVSE AQVHLALGDQ RLNPTVTYGN
            DSFSAKASVS VTAEDEGTQR LTCAVILGNQ SQETLQTVTI YSFPAPNVIL TKPEVSEGTE
            VTVKCEAHPR AKVTLNGVPA QPLGPRAQLL LKATPEDNGR SFSCSATLEV AGQLIHKNQT
            RELRVLYGPR LDERDCPGNW TWPENSQQTP MCQAWGNPLP ELKCLKDGTF PLPIGESVTV
            TRDLEGTYLC RARSTQGEVT REVTVNVLSP RYE
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     1-453-glycoprotein ICAM-I [HSA:3383] [KO:K06490] (human reduced)
            inhibitor of viral attachment to host cells
DBLINKS     CAS: 155576-45-7
            PubChem: 47207868
///
ENTRY       D06211                      Drug
NAME        Trenbolone acetate (USP);
            Finaplix (TN)
FORMULA     C20H24O3
EXACT_MASS  312.1725
MOL_WEIGHT  312.4028
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Chemical structure group: DG01631
EFFICACY    Anabolic
COMMENT     veterinary medicine
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 10161-34-9
            PubChem: 47207869
            ChEBI: 192671
            LigandBox: D06211
            NIKKAJI: J15.597G
ATOM        23
            1   C1x C    27.3469  -19.4006
            2   C5x C    27.3469  -20.7957
            3   C2x C    28.5551  -21.4933
            4   C2y C    29.7633  -20.7957
            5   C2y C    29.7633  -19.4006
            6   C1x C    28.5551  -18.7030
            7   C1x C    30.9715  -21.4933
            8   C1x C    32.1797  -20.7957
            9   C1y C    32.1797  -19.4006
            10  C2y C    30.9715  -18.7030
            11  C1y C    33.3880  -18.7030
            12  C1z C    33.3880  -17.3079
            13  C2x C    32.1797  -16.6103
            14  C2x C    30.9715  -17.3079
            15  O5x O    26.1387  -21.4933
            16  C1a C    33.3880  -15.7733
            17  C1x C    35.8129  -18.7030
            18  C1x C    35.8129  -17.3079
            19  C1y C    34.6004  -16.6079
            20  O7a O    34.6007  -15.1902
            21  C7a C    35.7977  -14.4992
            22  C1a C    36.9852  -15.1851
            23  O6a O    35.7981  -13.0903
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 2
///
ENTRY       D06212                      Drug
NAME        Trepipam maleate (USAN)
FORMULA     C19H23NO2. C4H4O4
EXACT_MASS  413.1838
MOL_WEIGHT  413.4636
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 39624-66-3
            PubChem: 47207870
            LigandBox: D06212
            NIKKAJI: J244.506I
ATOM        30
            1   C8y C     8.1300   -5.3747
            2   C1x C     9.2267   -4.5110
            3   C1x C    10.5921   -4.8224
            4   N1y N    11.1940   -6.0756
            5   C8y C     8.1300   -6.7837
            6   C1x C    10.5930   -7.3429
            7   C1y C     9.2267   -7.6545
            8   C8x C     6.9176   -4.6747
            9   C8y C     5.7051   -5.3747
            10  C8y C     5.7051   -6.7837
            11  C8x C     6.9176   -7.4837
            12  C1a C    12.5999   -6.0721
            13  O2a O     4.5255   -4.6935
            14  O2a O     4.5165   -7.4704
            15  C1a C     3.3374   -6.7902
            16  C1a C     3.3330   -5.3821
            17  C8y C     9.2267   -9.0545
            18  C8x C     8.0348   -9.7424
            19  C8x C     8.0345  -11.1424
            20  C8x C     9.2468  -11.8426
            21  C8x C    10.4387  -11.1547
            22  C8x C    10.4390   -9.7547
            23  C6a C    17.3085   -9.1562
            24  C2b C    16.6334   -7.9915
            25  O6a O    16.7089  -10.3964
            26  O6a O    18.6591   -9.1499
            27  C2b C    15.0165   -7.9977
            28  C6a C    14.3475   -9.1685
            29  O6a O    12.9969   -9.1685
            30  O6a O    15.0290  -10.4025
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 1
            14    9  13 1
            15   10  14 1
            16   14  15 1
            17   13  16 1
            18    7  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 1
            26   23  25 1
            27   23  26 2
            28   24  27 2
            29   27  28 1
            30   28  29 1
            31   28  30 2
///
ENTRY       D06213                      Drug
NAME        Treprostinil (JAN/USAN/INN);
            Remodulin (TN)
FORMULA     C23H34O5
EXACT_MASS  390.2406
MOL_WEIGHT  390.5131
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Therapeutic category: 2190
            ATC code: B01AC21
            Chemical structure group: DG00161
            Product (DG00161): D06213<JP/US> D10430<US>
EFFICACY    Anticoagulant, Antihypertensive, Vasodilator, Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 81846-19-7
            PubChem: 47207871
            ChEBI: 50861
            LigandBox: D06213
            NIKKAJI: J430.982K
ATOM        28
            1   C1x C    18.2700  -24.7100
            2   C1y C    19.0400  -25.9000
            3   C1y C    20.3700  -25.4800
            4   C1y C    20.3700  -24.0800
            5   C1y C    19.0400  -23.5900
            6   C1b C    21.5600  -26.1800
            7   C1b C    22.7500  -25.4800
            8   C1c C    23.9400  -26.1800
            9   C1b C    25.1300  -25.4800
            10  O1a O    23.9400  -27.5800
            11  C1b C    26.3200  -26.1800
            12  C1b C    27.5100  -25.4800
            13  C1b C    28.7000  -26.1800
            14  C1a C    29.8900  -25.4800
            15  O1a O    18.5500  -27.2300
            16  C1x C    21.4200  -23.1700
            17  C8y C    21.2100  -21.7700
            18  C8y C    19.8800  -21.2800
            19  C1x C    18.8300  -22.1900
            20  C8x C    22.2600  -20.9300
            21  C8x C    22.0500  -19.5300
            22  C8x C    20.7200  -19.0400
            23  C8y C    19.6700  -19.9500
            24  O2a O    18.4800  -19.2500
            25  C1b C    17.2900  -19.9500
            26  C6a C    16.1000  -19.2500
            27  O6a O    14.9100  -19.9500
            28  O6a O    16.1000  -17.8500
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    2  15 1 #Down
            16    4  16 1 #Down
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    5  19 1 #Down
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   24  23 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
///
ENTRY       D06214                      Drug
NAME        Trestolone acetate (USAN)
FORMULA     C21H30O3
EXACT_MASS  330.2195
MOL_WEIGHT  330.4611
EFFICACY    Antineoplastic
COMMENT     Androgen
DBLINKS     CAS: 6157-87-5
            PubChem: 47207872
            LigandBox: D06214
            NIKKAJI: J8.350J
ATOM        24
            1   C1y C    23.7350  -19.3088
            2   C1y C    24.9082  -19.9976
            3   C1y C    22.5442  -19.9859
            4   C1x C    23.7466  -17.9427
            5   C1y C    26.0933  -19.3204
            6   C1y C    24.9082  -21.3696
            7   C2y C    22.5382  -21.3636
            8   C1x C    21.3591  -19.3030
            9   C1x C    24.9316  -17.2715
            10  C1z C    26.1107  -17.9544
            11  C1x C    28.4633  -19.3497
            12  C1x C    23.7233  -22.0525
            13  C2x C    21.3591  -22.0467
            14  C1x C    20.1798  -19.9859
            15  C1y C    27.2957  -17.2832
            16  C1a C    26.1049  -16.5767
            17  C1x C    28.4808  -17.9778
            18  C5x C    20.1798  -21.3636
            19  O7a O    27.3074  -15.9112
            20  O5x O    18.9831  -22.0408
            21  C7a C    28.4925  -15.2283
            22  C1a C    29.6775  -15.9112
            23  O6a O    28.4808  -13.8623
            24  C1a C    26.1206  -22.0701
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   13  18 1
            18   15  19 1 #Up
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23    7  12 1
            24    9  10 1
            25   14  18 1
            26   15  17 1
            27    6  24 1 #Down
///
ENTRY       D06215                      Drug
NAME        Triafungin (USAN/INN)
FORMULA     C13H10N4
EXACT_MASS  222.0905
MOL_WEIGHT  222.2453
EFFICACY    Antifungal
DBLINKS     CAS: 55242-77-8
            PubChem: 47207873
            LigandBox: D06215
            NIKKAJI: J11.448K
ATOM        17
            1   N5x N    11.6200  -17.2200
            2   C8x C    11.6200  -18.6200
            3   C8x C    12.8324  -19.3200
            4   C8y C    14.0449  -18.6200
            5   C8y C    14.0449  -17.2200
            6   C8x C    12.8324  -16.5200
            7   N5x N    15.2573  -19.3200
            8   N5x N    16.4697  -18.6200
            9   C8y C    16.4697  -17.2200
            10  N5x N    15.2573  -16.5200
            11  C1b C    17.6673  -16.5285
            12  C8y C    18.8556  -17.2145
            13  C8x C    18.8557  -18.6198
            14  C8x C    20.0681  -19.3197
            15  C8x C    21.2805  -18.6196
            16  C8x C    21.2804  -17.2144
            17  C8x C    20.0680  -16.5145
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
///
ENTRY       D06216                      Drug
NAME        Triamcinolone acetonide sodium phosphate (USAN)
FORMULA     C24H30FO9P. 2Na
EXACT_MASS  558.1407
MOL_WEIGHT  558.4413
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A01AC01 C05AA12 D07AB09 D07XB02 H02AB08 R01AD11 R03BA06 S01BA05
            Chemical structure group: DG00010
            Product (DG00010): D00385<JP> D00983<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1997-15-5
            PubChem: 47207874
            LigandBox: D06216
            NIKKAJI: J7.844A
ATOM        37
            1   Z   Na   24.3661  -22.1928 #+
            2   Z   Na   18.6951  -22.6834 #+
            3   C2x C    18.8300  -28.6300
            4   C5x C    18.8300  -29.9600
            5   C2x C    20.0200  -30.6600
            6   C2y C    21.1400  -29.9600
            7   C1z C    21.1400  -28.6300
            8   C2x C    20.0200  -28.0000
            9   C1x C    22.3300  -30.6600
            10  C1x C    23.5200  -29.9600
            11  C1y C    23.5200  -28.6300
            12  C1z C    22.3300  -28.0000
            13  C1y C    24.5700  -28.0000
            14  C1z C    24.5700  -26.6700
            15  C1x C    23.5200  -25.9700
            16  C1y C    22.3300  -26.6700
            17  C1x C    26.8800  -28.0000
            18  C1y C    26.8800  -26.6700
            19  C1z C    25.6900  -25.9700
            20  O5x O    17.7100  -30.6600
            21  C1a C    21.1400  -27.3000
            22  X   F    22.3300  -29.2600
            23  O1a O    21.1400  -25.9700
            24  C1a C    24.5700  -25.2700
            25  C5a C    25.6900  -24.1500
            26  O2x O    27.0900  -25.0600
            27  O2x O    28.2800  -26.6700
            28  C1z C    28.4900  -25.0600
            29  C1a C    29.8200  -25.0600
            30  C1a C    28.4900  -23.8000
            31  O5a O    26.8800  -23.4500
            32  C1b C    24.5000  -23.4500
            33  O2b O    23.3100  -24.1500
            34  P1b P    22.0919  -23.4599
            35  O1c O    20.8795  -22.7599 #-
            36  O1c O    22.7919  -22.2474 #-
            37  O1c O    21.3219  -24.7423
BOND        39
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 1
            6     3   8 2
            7     6   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   12  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21    4  20 2
            22    7  21 1 #Up
            23   12  22 1 #Down
            24   16  23 1 #Up
            25   14  24 1 #Up
            26   19  25 1 #Up
            27   19  26 1 #Down
            28   18  27 1 #Down
            29   26  28 1
            30   28  27 1
            31   28  29 1
            32   28  30 1
            33   25  31 2
            34   25  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   34  36 1
            39   34  37 2
///
ENTRY       D06217                      Drug
NAME        Triampyzine sulfate (USAN)
FORMULA     C9H15N3. H2SO4
EXACT_MASS  263.094
MOL_WEIGHT  263.314
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Pyrazine derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 7082-30-6
            PubChem: 47207875
            LigandBox: D06217
            NIKKAJI: J244.739H
ATOM        17
            1   C8y C    19.8339  -15.7440
            2   C8y C    18.6312  -16.4632
            3   N5x N    18.6528  -17.8644
            4   C8y C    19.8770  -18.5464
            5   C8y C    21.0797  -17.8272
            6   N5x N    21.0582  -16.4259
            7   C1a C    22.3254  -19.9103
            8   N1c N    22.3040  -18.5092
            9   C1a C    23.5067  -17.7900
            10  C1a C    19.8986  -19.9499
            11  C1a C    19.8124  -14.3500
            12  C1a C    17.3940  -15.7741
            13  S4a S    28.3178  -17.5797
            14  O1d O    29.7143  -17.5797
            15  O1d O    26.9214  -17.5494
            16  O1d O    28.3806  -18.9762
            17  O1d O    28.3213  -16.1831
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     5   8 1
            9     8   9 1
            10    4  10 1
            11    1  11 1
            12    2  12 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
///
ENTRY       D06218                      Drug
NAME        Tribromsalan (USAN/INN);
            Tuasol 100 (TN)
FORMULA     C13H8Br3NO2
EXACT_MASS  446.8105
MOL_WEIGHT  449.9201
EFFICACY    Disinfectant
COMMENT     veterinary medicine
DBLINKS     CAS: 87-10-5
            PubChem: 47207876
            LigandBox: D06218
            NIKKAJI: J4.270F
ATOM        19
            1   N1b N    19.2500  -16.5900
            2   C5a C    18.0600  -17.2900
            3   C8y C    16.8700  -16.5900
            4   C8y C    15.6800  -17.2900
            5   C8y C    14.4200  -16.5900
            6   C8x C    14.4200  -15.1900
            7   C8y C    15.6100  -14.4900
            8   C8x C    16.8700  -15.1900
            9   X   Br   15.6100  -13.0900
            10  X   Br   13.2300  -17.2900
            11  O1a O    15.6800  -18.6900
            12  O5a O    18.0600  -18.6900
            13  C8y C    20.4400  -17.2900
            14  C8x C    21.6300  -16.5900
            15  C8x C    22.8200  -17.2200
            16  C8y C    22.8200  -18.6900
            17  C8x C    21.6300  -19.3200
            18  C8x C    20.3700  -18.6900
            19  X   Br   24.0800  -19.3200
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     7   9 1
            10    5  10 1
            11    4  11 1
            12    2  12 2
            13    1  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
///
ENTRY       D06219                      Drug
NAME        Tricetamide (USAN)
FORMULA     C16H24N2O5
EXACT_MASS  324.1685
MOL_WEIGHT  324.3722
EFFICACY    Sedative-hypnotic
COMMENT     Trimethoxy benzamide derivative
DBLINKS     CAS: 363-20-2
            PubChem: 47207877
            LigandBox: D06219
            NIKKAJI: J5.701K
ATOM        23
            1   C8y C    14.3500  -16.9400
            2   C8y C    14.3500  -15.4700
            3   C8x C    15.6100  -14.7700
            4   C8y C    16.8000  -15.4700
            5   C8x C    16.8000  -16.9400
            6   C8y C    15.6100  -17.6400
            7   O2a O    13.1600  -17.6400
            8   C5a C    18.0600  -14.7700
            9   O2a O    15.6100  -19.0400
            10  O2a O    13.1600  -14.7700
            11  N1b N    19.2500  -15.4700
            12  O5a O    18.0600  -13.3700
            13  C1b C    20.4400  -14.7700
            14  C5a C    21.6300  -15.4700
            15  N1c N    22.8200  -14.7700
            16  O5a O    21.6300  -16.9400
            17  C1b C    24.0100  -15.4700
            18  C1a C    25.2700  -14.7700
            19  C1b C    22.8200  -13.3700
            20  C1a C    24.0100  -12.6700
            21  C1a C    13.1600  -13.3700
            22  C1a C    11.9447  -16.9449
            23  C1a C    14.3947  -19.7351
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     6   9 1
            10    2  10 1
            11    8  11 1
            12    8  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   15  19 1
            20   19  20 1
            21   10  21 1
            22    7  22 1
            23    9  23 1
///
ENTRY       D06220                      Drug
NAME        Trichloromonofluoromethane (NF);
            Freon 11 (TN)
FORMULA     CCl3F
EXACT_MASS  135.905
MOL_WEIGHT  137.3681
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 75-69-4
            PubChem: 47207878
            LigandBox: D06220
            NIKKAJI: J1.461C
ATOM        5
            1   X   Cl   14.1400  -13.8600
            2   C1d C    15.5400  -13.8600
            3   X   F    16.9400  -13.8600
            4   X   Cl   15.5400  -12.4600
            5   X   Cl   15.5400  -15.2600
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
///
ENTRY       D06221                      Drug
NAME        Triciribine phosphate (USAN)
FORMULA     C13H17N6O7P
EXACT_MASS  400.0896
MOL_WEIGHT  400.2838
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite, AKT serine/threonine kinase inhibitor
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
INTERACTION  
DBLINKS     CAS: 61966-08-3
            PubChem: 47207879
            PDB-CCD: TR5
            LigandBox: D06221
            NIKKAJI: J69.483E
ATOM        27
            1   C1y C     8.6800  -24.5700
            2   C1y C    10.0800  -24.5700
            3   C1y C    10.5000  -23.2400
            4   O2x O     9.3800  -22.4700
            5   C1y C     8.2600  -23.2400
            6   N4y N    11.6900  -22.5400
            7   C1b C     7.0700  -22.5400
            8   O2b O     5.8100  -23.2400
            9   O1a O     7.8400  -25.6900
            10  O1a O    10.9200  -25.6900
            11  N5x N    12.6000  -24.9200
            12  C8x C    13.8600  -25.6200
            13  N5x N    15.0500  -24.9200
            14  C8y C    15.0500  -23.5200
            15  C8y C    13.8600  -22.8200
            16  C8y C    12.6000  -23.5200
            17  N4y N    16.2400  -22.8200
            18  N5x N    16.2400  -21.4200
            19  C8y C    15.0500  -20.7200
            20  C8y C    13.8600  -21.4200
            21  C8x C    12.3900  -21.2100
            22  C1a C    17.4553  -23.5151
            23  N1a N    15.0500  -19.3200
            24  P1b P     4.4100  -23.2400
            25  O1c O     4.4100  -21.8400
            26  O1c O     3.0100  -23.2400
            27  O1c O     4.4100  -24.6400
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     7   8 1
            9     1   9 1 #Down
            10    2  10 1 #Down
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 1
            22   20  21 2
            23   21   6 1
            24   16   6 1
            25   17  22 1
            26   19  23 1
            27    8  24 1
            28   24  25 2
            29   24  26 1
            30   24  27 1
///
ENTRY       D06222            Mixture   Drug
NAME        Tricitrates (USP)
COMPONENT   Sodium citrate [DR:D01781 D05855], Potassium citrate [DR:D05578], Citric acid [DR:D00037 D01222]
EFFICACY    Alkalizer (systemic, urinary), Anti-urolithic (cysteine calculi, uric acid calculi), Buffer (neutralizing)
DBLINKS     PubChem: 47207880
///
ENTRY       D06223                      Drug
NAME        Triclocarban (USP/INN);
            Trichlorocarbanilide
FORMULA     C13H9Cl3N2O
EXACT_MASS  313.978
MOL_WEIGHT  315.5824
EFFICACY    Disinfectant
DBLINKS     CAS: 101-20-2
            PubChem: 47207881
            ChEBI: 48347
            PDB-CCD: 9EG
            LigandBox: D06223
            NIKKAJI: J60.108J
ATOM        19
            1   C8y C    12.8100  -19.5300
            2   C8x C    12.8100  -18.1300
            3   C8x C    14.0000  -17.4300
            4   C8y C    15.2600  -18.1300
            5   C8x C    15.2600  -19.5300
            6   C8x C    14.0000  -20.2300
            7   X   Cl   11.6200  -20.2300
            8   N1b N    16.4500  -17.4300
            9   C5a C    17.6400  -18.1300
            10  N1b N    18.8300  -17.4300
            11  O5a O    17.6400  -19.5300
            12  C8y C    20.0481  -18.1201
            13  C8x C    19.9897  -19.5294
            14  C8x C    21.2779  -20.2194
            15  C8y C    22.4845  -19.5094
            16  C8y C    22.4729  -18.1001
            17  C8x C    21.2547  -17.4101
            18  X   Cl   23.7003  -20.1981
            19  X   Cl   23.6643  -17.3994
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   16  19 1
///
ENTRY       D06224                      Drug
NAME        Triclofenol piperazine (USAN/INN);
            Ranestol (TN)
FORMULA     (C6H3Cl3O)2. C4H10N2
EXACT_MASS  477.9343
MOL_WEIGHT  481.0284
REMARK      ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 5714-82-9
            PubChem: 47207882
            LigandBox: D06224
ATOM        26
            1   C1x C     6.3819  -16.5417
            2   C1x C     6.3819  -17.9387
            3   N1x N     7.5983  -15.8433
            4   N1x N     7.5983  -18.6429
            5   C1x C     8.8088  -16.5417
            6   C1x C     8.8088  -17.9387
            7   C8y C    13.3000  -15.8232
            8   C8y C    14.5105  -16.5159
            9   C8x C    12.0836  -16.5159
            10  O1a O    13.3057  -14.4206
            11  C8x C    14.5105  -17.9184
            12  X   Cl   15.7211  -15.8232
            13  C8y C    12.0836  -17.9184
            14  C8y C    13.3000  -18.6226
            15  X   Cl   10.8731  -18.6226
            16  X   Cl   13.3057  -20.0194
            17  C8y C    13.3000  -15.8232
            18  C8y C    14.5105  -16.5159
            19  C8x C    14.5105  -17.9184
            20  C8y C    13.3000  -18.6226
            21  X   Cl   13.3057  -20.0194
            22  C8y C    12.0836  -17.9184
            23  C8x C    12.0836  -16.5159
            24  X   Cl   10.8731  -18.6226
            25  X   Cl   15.7211  -15.8232
            26  O1a O    13.3057  -14.4206
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 2
            14   13  15 1
            15   14  16 1
            16   13  14 1
            17   17  18 2
            18   17  23 1
            19   17  26 1
            20   18  19 1
            21   18  25 1
            22   23  22 2
            23   19  20 2
            24   22  24 1
            25   20  21 1
            26   22  20 1
BRACKET     1    10.0100  -20.8600   10.0100  -13.5100
            1    16.6600  -13.5100   16.6600  -20.8600
            1  2
  ORIGINAL  1    7   8  11  14  16  13   9  15  12  10
  REPEAT    1   17  18  19  20  21  22  23  24  25  26
///
ENTRY       D06225                      Drug
NAME        Triclonide (USAN/INN)
FORMULA     C24H28Cl3FO4
EXACT_MASS  504.1037
MOL_WEIGHT  505.8341
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 26849-57-0
            PubChem: 47207883
            LigandBox: D06225
            NIKKAJI: J10.428K
ATOM        32
            1   C2x C     8.6800  -22.4000
            2   C5x C     8.6800  -23.8000
            3   C2x C     9.8924  -24.5000
            4   C2y C    11.1049  -23.8000
            5   C1z C    11.1049  -22.4000
            6   C2x C     9.8924  -21.7000
            7   C1y C    12.3173  -24.5000
            8   C1x C    13.5297  -23.8000
            9   C1y C    13.5297  -22.4000
            10  C1z C    12.3173  -21.7000
            11  C1y C    14.7422  -21.7000
            12  C1z C    14.7422  -20.3000
            13  C1x C    13.5297  -19.6000
            14  C1y C    12.3173  -20.3000
            15  C1x C    17.1670  -21.7000
            16  C1y C    17.1670  -20.3000
            17  C1z C    15.9546  -19.6000
            18  O5x O     7.4676  -24.5000
            19  C1a C    11.1049  -21.0000
            20  X   Cl   11.1069  -19.6012
            21  C1a C    14.7422  -18.9000
            22  X   F    12.3173  -25.9000
            23  X   Cl   12.3173  -23.1000
            24  C5a C    15.9546  -17.9900
            25  O5a O    17.1711  -17.2877
            26  C1b C    14.7462  -17.2923
            27  X   Cl   13.5527  -17.9816
            28  O2x O    17.1670  -18.9000
            29  O2x O    18.5670  -20.3000
            30  C1z C    18.5670  -18.9000
            31  C1a C    18.5670  -17.5000
            32  C1a C    19.9670  -18.9000
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25    7  22 1 #Down
            26   10  23 1 #Down
            27   17  24 1 #Up
            28   24  25 2
            29   24  26 1
            30   26  27 1
            31   17  28 1 #Down
            32   16  29 1 #Down
            33   29  30 1
            34   28  30 1
            35   30  31 1
            36   30  32 1
///
ENTRY       D06226                      Drug
NAME        Triclosan (USP/INN);
            Stri-Dex cleansing bar (TN)
FORMULA     C12H7Cl3O2
EXACT_MASS  287.9512
MOL_WEIGHT  289.5418
REMARK      Same as: C12059
            ATC code: D08AE04 D09AA06
EFFICACY    Disinfectant
COMMENT     Component of Colgatetotal (TN)
DBLINKS     CAS: 3380-34-5
            PubChem: 47207884
            ChEBI: 164200
            PDB-CCD: TCL
            LigandBox: D06226
            NIKKAJI: J7.727E
ATOM        17
            1   C8x C    11.5500  -15.4000
            2   C8y C    11.5500  -16.8000
            3   C8x C    12.7624  -17.5000
            4   C8x C    13.9749  -16.8000
            5   C8y C    13.9749  -15.4000
            6   C8y C    12.7624  -14.7000
            7   C8x C    16.3997  -16.8000
            8   C8y C    16.3997  -15.4000
            9   O2a O    15.1873  -14.7000
            10  C8x C    17.6122  -17.5000
            11  C8y C    18.8246  -16.8000
            12  C8x C    18.8246  -15.4000
            13  C8y C    17.6122  -14.7000
            14  X   Cl   12.7624  -13.3002
            15  X   Cl   10.3376  -17.5000
            16  O1a O    17.6122  -13.3003
            17  X   Cl   20.0411  -17.5023
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    6  14 1
            16    2  15 1
            17   13  16 1
            18   11  17 1
///
ENTRY       D06227                      Drug
NAME        Tridolgosir hydrochloride (USAN)
FORMULA     C8H15NO3. HCl
EXACT_MASS  209.0819
MOL_WEIGHT  209.6705
EFFICACY    Antineoplastic, Chemoprotectant
COMMENT     Treatment of solid tumor cancers
DBLINKS     CAS: 214462-68-7
            PubChem: 47207885
            LigandBox: D06227
ATOM        13
            1   C1x C     9.1700  -20.1600
            2   C1x C     9.1700  -18.7600
            3   C1y C    10.3600  -18.0600
            4   C1y C    11.6200  -18.7600
            5   N1y N    11.6200  -20.1600
            6   C1x C    10.3600  -20.8600
            7   C1y C    12.9500  -18.3400
            8   C1y C    13.7200  -19.4600
            9   C1x C    12.9500  -20.5800
            10  O1a O    15.1200  -19.4600
            11  O1a O    13.3700  -17.0100
            12  O1a O    10.3600  -16.6600
            13  X   Cl   18.9000  -19.4600
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1 #Down
            12    7  11 1 #Down
            13    3  12 1 #Up
///
ENTRY       D06228                      Drug
NAME        Triethyl citrate (NF)
FORMULA     C12H20O7
EXACT_MASS  276.1209
MOL_WEIGHT  276.283
EFFICACY    Pharmaceutic aid (plasticizer)
DBLINKS     CAS: 77-93-0
            PubChem: 47207886
            ChEBI: 168426
            LigandBox: D06228
            NIKKAJI: J4.215C
ATOM        19
            1   C1a C    20.9300  -15.0500
            2   C1b C    22.1424  -14.3500
            3   O7a O    23.3549  -15.0500
            4   C7a C    24.5673  -14.3500
            5   C1b C    25.7797  -15.0500
            6   C1d C    26.9922  -14.3500
            7   C7a C    28.2046  -15.0500
            8   O7a O    29.4170  -14.3500
            9   C1b C    30.6295  -15.0500
            10  O6a O    24.5673  -12.9500
            11  C1b C    26.9922  -12.9503
            12  O1a O    26.9922  -15.7500
            13  O6a O    28.2046  -16.4500
            14  C1a C    31.8646  -14.3366
            15  C7a C    28.2254  -12.2380
            16  O6a O    29.4315  -12.9341
            17  O7a O    28.2251  -10.8501
            18  C1b C    29.4261  -10.1563
            19  C1a C    29.4259   -8.7502
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   11  15 1
            15   15  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       D06229                      Drug
NAME        Trifenagrel (USAN/INN)
FORMULA     C25H25N3O
EXACT_MASS  383.1998
MOL_WEIGHT  383.4855
EFFICACY    Platelet aggregation inhibitor
DBLINKS     CAS: 84203-09-8
            PubChem: 47207887
            LigandBox: D06229
            NIKKAJI: J33.159G
ATOM        29
            1   C8x C     8.7500  -20.0200
            2   C8x C     8.7500  -21.4200
            3   C8x C     9.9400  -22.1200
            4   C8y C    11.2000  -21.4200
            5   C8x C    11.2000  -20.0200
            6   C8x C     9.9400  -19.3200
            7   C8y C    12.3900  -22.1200
            8   C8y C    12.3900  -23.5200
            9   N5x N    13.6500  -24.0100
            10  C8y C    14.4900  -22.8900
            11  N4x N    13.7200  -21.7700
            12  C8x C     8.7500  -24.2200
            13  C8x C     8.7500  -25.6200
            14  C8x C     9.9400  -26.3200
            15  C8x C    11.2000  -25.6200
            16  C8y C    11.2000  -24.2200
            17  C8x C     9.9400  -23.5200
            18  C8y C    15.8897  -22.9188
            19  C8x C    16.5526  -24.1232
            20  C8x C    17.9524  -24.1518
            21  C8x C    18.6770  -22.9540
            22  C8x C    18.0140  -21.6796
            23  C8y C    16.6143  -21.7210
            24  O2a O    15.8937  -20.4854
            25  C1b C    16.5770  -19.2901
            26  C1b C    17.9895  -19.3538
            27  N1c N    18.7592  -18.1502
            28  C1a C    20.1575  -18.1436
            29  C1a C    18.0755  -16.9088
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10   10  11 1
            11    7  11 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   16   8 1
            19   10   9 2
            20   10  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
///
ENTRY       D06230                      Drug
NAME        Triflocin (USAN/INN)
FORMULA     C13H9F3N2O2
EXACT_MASS  282.0616
MOL_WEIGHT  282.218
EFFICACY    Diuretic
DBLINKS     CAS: 13422-16-7
            PubChem: 47207888
            LigandBox: D06230
            NIKKAJI: J8.110H
ATOM        20
            1   C8y C    34.4111  -18.9890
            2   C8x C    35.6257  -18.2869
            3   C8x C    35.6251  -16.8839
            4   C8x C    34.4097  -16.1830
            5   C8y C    33.1950  -16.8851
            6   C8x C    33.1957  -18.2881
            7   N1b N    31.9607  -16.1735
            8   C8y C    30.7558  -16.8702
            9   C8y C    29.5521  -16.1764
            10  C8x C    28.3376  -16.8788
            11  N5x N    28.3386  -18.2818
            12  C8x C    29.5423  -18.9756
            13  C8x C    30.7569  -18.2732
            14  C1d C    34.4117  -20.3919
            15  X   F    34.4124  -21.7950
            16  X   F    32.9976  -20.3928
            17  X   F    35.8033  -20.3911
            18  C6a C    29.5512  -14.7995
            19  O6a O    28.3583  -14.1120
            20  O6a O    30.7712  -14.0939
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    9  18 1
            20   18  19 1
            21   18  20 2
///
ENTRY       D06231                      Drug
NAME        Triflubazam (USAN/INN)
FORMULA     C17H13F3N2O2
EXACT_MASS  334.0929
MOL_WEIGHT  334.2925
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
EFFICACY    Minor tranquilizer
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 22365-40-8
            PubChem: 47207889
            LigandBox: D06231
            NIKKAJI: J11.503G
ATOM        24
            1   C5x C    18.9194  -10.7268
            2   N1y N    17.5409  -10.6981
            3   C8y C    16.6681   -9.5924
            4   C8y C    16.9799   -8.2695
            5   C1x C    19.8313   -9.6083
            6   N1y N    18.2797   -7.6424
            7   C5x C    19.5172   -8.3008
            8   C8x C    15.9545   -7.3240
            9   C8x C    14.6173   -7.7014
            10  C8y C    14.2758   -9.0877
            11  C8x C    15.3011  -10.0332
            12  O5x O    19.5464  -12.0265
            13  O5x O    20.5894   -7.3349
            14  C8y C    16.9463  -11.9661
            15  C1a C    18.2449   -6.2341
            16  C1d C    12.9385   -9.4652
            17  X   F    11.5352   -9.8591
            18  X   F    12.4680   -8.1616
            19  X   F    13.3793  -10.8321
            20  C8x C    15.5659  -11.9432
            21  C8x C    14.7764  -13.1015
            22  C8x C    15.4869  -14.3556
            23  C8x C    16.8673  -14.3785
            24  C8x C    17.5970  -13.1837
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 2
            14    7  13 2
            15    2  14 1
            16    6  15 1
            17   10  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   14  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   14  24 1
///
ENTRY       D06232                      Drug
NAME        Triflumidate (USAN/INN)
FORMULA     C17H14F3NO5S
EXACT_MASS  401.0545
MOL_WEIGHT  401.357
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 24243-89-8
            PubChem: 47207890
            LigandBox: D06232
            NIKKAJI: J16.394E
ATOM        27
            1   C8x C     4.7600  -16.5900
            2   C8x C     4.7600  -17.9900
            3   C8x C     5.9724  -18.6900
            4   C8x C     7.1849  -17.9900
            5   C8y C     7.1849  -16.5900
            6   C8x C     5.9724  -15.8900
            7   C8x C     9.6097  -17.9900
            8   C8y C     9.6097  -16.5900
            9   C5a C     8.3973  -15.8900
            10  C8x C    10.8222  -18.6900
            11  C8x C    12.0346  -17.9900
            12  C8y C    12.0346  -16.5900
            13  C8x C    10.8222  -15.8900
            14  O5a O     8.3973  -14.4900
            15  N1c N    13.2511  -15.8877
            16  S4a S    14.4486  -16.5792
            17  C7a C    13.2511  -14.4902
            18  C1d C    15.6610  -17.2792
            19  O3c O    13.7371  -17.8121
            20  O3c O    15.1365  -15.3872
            21  X   F    16.8735  -17.9792
            22  X   F    16.4384  -16.1132
            23  X   F    14.8854  -18.4427
            24  O7a O    14.4477  -13.7992
            25  O6a O    12.0229  -13.7809
            26  C1b C    14.4478  -12.3903
            27  C1a C    15.6394  -11.7022
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
            21   16  20 2
            22   18  21 1
            23   18  22 1
            24   18  23 1
            25   17  24 1
            26   17  25 2
            27   24  26 1
            28   26  27 1
///
ENTRY       D06233            Mixture   Drug
NAME        Trikates (USP)
COMPONENT   Potassium acetate [DR:D01154], Potassium bicarbonate [DR:D02077], Potassium citrate [DR:D05578]
EFFICACY    Replenisher (electrolyte)
DBLINKS     PubChem: 47207891
///
ENTRY       D06234                      Drug
NAME        Trimazosin hydrochloride (USAN);
            Trimazosin hydrochloride monohydrate
FORMULA     C20H29N5O6. HCl. H2O
EXACT_MASS  489.199
MOL_WEIGHT  489.9504
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CA03
            Chemical structure group: DG00255
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 53746-46-6
            PubChem: 47207892
            LigandBox: D06234
ATOM        33
            1   C8y C    26.0129  -19.6598
            2   C8y C    26.0129  -18.2529
            3   C8x C    27.2389  -20.3662
            4   C8y C    24.8044  -20.3662
            5   N5x N    24.8044  -17.5697
            6   C8y C    27.2389  -17.5697
            7   C8y C    28.4415  -19.6598
            8   N5x N    23.5958  -19.6598
            9   N1a N    24.8044  -21.7674
            10  C8y C    23.5958  -18.2529
            11  C8y C    28.4415  -18.2529
            12  O2a O    29.6734  -20.3662
            13  N1y N    22.3873  -17.5697
            14  O2a O    29.6734  -17.5697
            15  C1a C    30.8762  -19.6539
            16  C1x C    22.3873  -16.1744
            17  C1x C    21.1671  -18.2529
            18  C1a C    30.8762  -18.2644
            19  C1x C    21.1671  -15.4679
            20  C1x C    19.9585  -17.5697
            21  N1y N    19.9585  -16.1744
            22  C7a C    18.7326  -15.4679
            23  O7a O    17.5181  -16.1744
            24  O6a O    18.7326  -14.0609
            25  O2a O    27.2446  -16.1701
            26  C1a C    28.4489  -15.4813
            27  C1b C    16.2879  -15.4694
            28  C1d C    15.0941  -16.1640
            29  C1a C    13.9009  -16.8583
            30  O1a O    14.3995  -14.9696
            31  C1a C    15.8071  -17.3898
            32  X   Cl   18.4800  -19.6700
            33  O0  O    18.9000  -21.2800
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7  11 1
            25    8  10 1
            26   20  21 1
            27    6  25 1
            28   25  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1
///
ENTRY       D06235                      Drug
NAME        Trimegestone (USAN/INN)
FORMULA     C22H30O3
EXACT_MASS  342.2195
MOL_WEIGHT  342.4718
EFFICACY    Contraceptive, Replenisher (progesterone)
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 74513-62-5
            PubChem: 47207893
            LigandBox: D06235
            NIKKAJI: J431.775K
ATOM        25
            1   C1x C    22.6100  -20.5100
            2   C5x C    22.6100  -21.9100
            3   C2x C    23.8000  -22.6100
            4   C2y C    24.9900  -21.9100
            5   C2y C    24.9900  -20.5100
            6   C1x C    23.8000  -19.8100
            7   C1x C    26.2500  -22.6100
            8   C1x C    27.4400  -21.9100
            9   C1y C    27.4400  -20.5100
            10  C2y C    26.2500  -19.8100
            11  C1y C    28.6300  -19.8100
            12  C1z C    28.6300  -18.4800
            13  C1x C    27.4400  -17.7800
            14  C1x C    26.2500  -18.4800
            15  O5x O    21.4200  -22.6100
            16  C1a C    28.6300  -17.0800
            17  C1x C    31.0549  -19.8100
            18  C1x C    31.0549  -18.4800
            19  C1z C    29.8424  -17.7800
            20  C5a C    29.8424  -16.3802
            21  O5a O    28.6132  -15.6703
            22  C1c C    31.0380  -15.6898
            23  C1a C    32.2252  -16.3752
            24  O1a O    31.0382  -14.2803
            25  C1a C    31.1097  -17.2352
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   22  24 1 #Up
            28   19  25 1 #Down
///
ENTRY       D06236                      Drug
NAME        Trimethoprim sulfate (USP)
FORMULA     (C14H18N4O3)2. H2SO4
EXACT_MASS  678.2432
MOL_WEIGHT  678.7139
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      ATC code: J01EA01
            Chemical structure group: DG00595
            Product (DG00595): D00145<US>
            Product (mixture): D11086<US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 56585-33-2
            PubChem: 47207894
            LigandBox: D06236
ATOM        47
            1   C8y C    12.8840  -15.2354
            2   C1b C    14.0934  -15.9267
            3   C8x C    11.6680  -15.9457
            4   C8x C    12.8840  -13.8275
            5   C8y C    15.2902  -15.2290
            6   C8y C    10.4587  -15.2354
            7   C8y C    11.6680  -13.1302
            8   C8y C    16.4996  -15.9392
            9   C8x C    15.2902  -13.8212
            10  C8y C    10.4587  -13.8275
            11  O2a O     9.2492  -15.9267
            12  O2a O    11.6618  -11.7414
            13  N5x N    17.7218  -15.2290
            14  N1a N    16.4931  -17.3279
            15  N5x N    16.4996  -13.1237
            16  O2a O     9.2555  -13.2001
            17  C1a C     8.0526  -15.2225
            18  C1a C    12.8648  -11.0375
            19  C8y C    17.7218  -13.8212
            20  C1a C     9.2555  -11.7414
            21  N1a N    18.9250  -13.1174
            22  S4a S    24.1920  -13.6900
            23  O1d O    24.1920  -12.2900
            24  O1d O    24.1920  -15.0900
            25  O1d O    22.7919  -13.6900
            26  O1d O    25.5919  -13.6900
            27  C8y C    12.8840  -15.2354
            28  C1b C    14.0934  -15.9267
            29  C8y C    15.2902  -15.2290
            30  C8y C    16.4996  -15.9392
            31  N5x N    17.7218  -15.2290
            32  C8y C    17.7218  -13.8212
            33  N1a N    18.9250  -13.1174
            34  N5x N    16.4996  -13.1237
            35  C8x C    15.2902  -13.8212
            36  N1a N    16.4931  -17.3279
            37  C8x C    11.6680  -15.9457
            38  C8y C    10.4587  -15.2354
            39  C8y C    10.4587  -13.8275
            40  O2a O     9.2555  -13.2001
            41  C1a C     9.2555  -11.7414
            42  C8y C    11.6680  -13.1302
            43  C8x C    12.8840  -13.8275
            44  O2a O    11.6618  -11.7414
            45  C1a C    12.8648  -11.0375
            46  O2a O     9.2492  -15.9267
            47  C1a C     8.0526  -15.2225
BOND        48
            1    22  23 2
            2    22  24 2
            3    22  25 1
            4    22  26 1
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 2
            10    4   7 1
            11    5   8 2
            12    5   9 1
            13    6  10 1
            14    6  11 1
            15    7  12 1
            16    8  13 1
            17    8  14 1
            18    9  15 2
            19   10  16 1
            20   11  17 1
            21   12  18 1
            22   13  19 2
            23   16  20 1
            24   19  21 1
            25    7  10 2
            26   15  19 1
            27   27  28 1
            28   27  37 1
            29   27  43 2
            30   28  29 1
            31   37  38 2
            32   43  42 1
            33   29  30 2
            34   29  35 1
            35   38  39 1
            36   38  46 1
            37   42  44 1
            38   30  31 1
            39   30  36 1
            40   35  34 2
            41   39  40 1
            42   46  47 1
            43   44  45 1
            44   31  32 2
            45   40  41 1
            46   32  33 1
            47   42  39 2
            48   34  32 1
BRACKET     1     6.1600  -18.2700    6.1600   -9.9400
            1    20.6500   -9.9400   20.6500  -18.2700
            1  2
  ORIGINAL  1    1   2   5   8  13  19  21  15   9  14   3   6  10  16  20   7
            1    4  12  18  11  17
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47
///
ENTRY       D06237                      Drug
NAME        Trimetozine (USAN/INN)
FORMULA     C14H19NO5
EXACT_MASS  281.1263
MOL_WEIGHT  281.3044
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 635-41-6
            PubChem: 47207895
            LigandBox: D06237
            NIKKAJI: J6.909D
ATOM        20
            1   C8y C    18.6200  -15.1200
            2   C5a C    19.8800  -14.4200
            3   C8x C    17.4300  -14.4200
            4   C8x C    18.6200  -16.5200
            5   N1y N    21.0700  -15.1200
            6   C8y C    16.2400  -15.1200
            7   C8y C    17.4300  -17.2200
            8   C1x C    22.2600  -14.4200
            9   C1x C    21.0700  -16.5200
            10  C8y C    16.2400  -16.5200
            11  O2a O    15.0500  -14.4200
            12  O2a O    17.4300  -18.6200
            13  C1x C    23.4500  -15.1200
            14  C1x C    22.2600  -17.2200
            15  O2a O    15.0500  -17.1500
            16  C1a C    13.8600  -15.1200
            17  O2x O    23.4500  -16.5200
            18  O5a O    19.8800  -13.0200
            19  C1a C    13.8506  -16.4279
            20  C1a C    16.2147  -19.3151
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17    7  10 2
            18   14  17 1
            19    2  18 2
            20   15  19 1
            21   12  20 1
///
ENTRY       D06238                      Drug
NAME        Trimetrexate (USAN/INN)
FORMULA     C19H23N5O3
EXACT_MASS  369.1801
MOL_WEIGHT  369.4176
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
REMARK      Same as: C11154
            ATC code: P01AX07
            Chemical structure group: DG01013
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 52128-35-5
            PubChem: 47207896
            ChEBI: 9737
            PDB-CCD: TMQ
            LigandBox: D06238
            NIKKAJI: J22.060D
ATOM        27
            1   C8y C    21.0843  -15.4785
            2   N1b N    19.8938  -14.7782
            3   C8x C    22.3449  -14.7782
            4   C8x C    21.0843  -16.8792
            5   C1b C    18.7033  -15.4785
            6   C8y C    23.5354  -15.4785
            7   C8y C    22.3449  -17.5795
            8   C8y C    23.5354  -16.8792
            9   O2a O    24.7260  -14.7782
            10  O2a O    22.3449  -18.9801
            11  O2a O    24.7260  -17.5094
            12  C1a C    25.9165  -15.4785
            13  C1a C    21.1544  -19.6804
            14  C1a C    24.7260  -18.9801
            15  C8y C    17.5127  -14.7782
            16  C8x C    17.5127  -13.3776
            17  C8x C    16.2522  -12.7473
            18  C8y C    15.0616  -13.4476
            19  C8y C    15.0616  -14.7782
            20  C8y C    16.2522  -15.4785
            21  N5x N    13.8011  -12.7473
            22  C8y C    12.6105  -13.4476
            23  N5x N    12.6105  -14.7782
            24  C8y C    13.8711  -15.4785
            25  C1a C    16.2522  -16.9492
            26  N1a N    13.8711  -16.9492
            27  N1a N    11.4200  -12.7473
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    7   8 2
            15    5  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   24  26 1
            29   22  27 1
///
ENTRY       D06239                      Drug
NAME        Trimetrexate glucuronate (USAN);
            Neutrexin (TN)
FORMULA     C19H23N5O3. C6H10O7
EXACT_MASS  563.2227
MOL_WEIGHT  563.557
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
               DG01930  Dihydrofolate reductase inhibitor
REMARK      ATC code: P01AX07
            Chemical structure group: DG01013
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DHFR [HSA:1719 200895] [KO:K00287]
INTERACTION  
DBLINKS     CAS: 82952-64-5
            PubChem: 47207897
            LigandBox: D06239
ATOM        40
            1   C8y C    28.7155  -16.7417
            2   N1b N    27.5248  -16.0412
            3   C8x C    29.9763  -16.0412
            4   C8x C    28.7155  -18.1425
            5   C1b C    26.3341  -16.7417
            6   C8y C    31.1670  -16.7417
            7   C8y C    29.9763  -18.8429
            8   C8y C    31.1670  -18.1425
            9   O2a O    32.3577  -16.0412
            10  O2a O    29.9763  -20.2437
            11  O2a O    32.3577  -18.7729
            12  C1a C    33.5484  -16.7417
            13  C1a C    28.7856  -20.9441
            14  C1a C    32.3577  -20.2437
            15  C8y C    25.1434  -16.0412
            16  C8x C    25.1434  -14.6404
            17  C8x C    23.8827  -14.0100
            18  C8y C    22.6919  -14.7105
            19  C8y C    22.6919  -16.0412
            20  C8y C    23.8827  -16.7417
            21  N5x N    21.4312  -14.0100
            22  C8y C    20.2405  -14.7105
            23  N5x N    20.2405  -16.0412
            24  C8y C    21.5012  -16.7417
            25  C1a C    23.8827  -18.2125
            26  N1a N    21.5012  -18.2125
            27  N1a N    19.0498  -14.0100
            28  C4a C    36.6304  -18.0012
            29  C1c C    37.8211  -18.7016
            30  C1c C    39.0819  -18.0012
            31  C1c C    40.2726  -18.7016
            32  C1c C    41.4633  -18.0012
            33  C6a C    42.7240  -18.7016
            34  O6a O    43.9147  -18.0012
            35  O1a O    37.8211  -20.1024
            36  O1a O    39.0819  -16.6004
            37  O1a O    40.2726  -20.1024
            38  O1a O    41.4633  -16.6004
            39  O6a O    42.7240  -20.1024
            40  O4a O    35.4397  -18.7016
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    7   8 2
            15    5  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   24  26 1
            29   22  27 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   29  35 1 #Up
            37   30  36 1 #Up
            38   31  37 1 #Up
            39   32  38 1 #Down
            40   33  39 2
            41   28  40 2
///
ENTRY       D06240                      Drug
NAME        Trimoprostil (USAN/INN)
FORMULA     C23H38O4
EXACT_MASS  378.277
MOL_WEIGHT  378.5454
EFFICACY    Antisecretory (gastric acid)
COMMENT     Prostaglandin derivative
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 69900-72-7
            PubChem: 47207898
            LigandBox: D06240
            NIKKAJI: J134.088C
ATOM        27
            1   C1y C    16.8000  -12.2500
            2   C1y C    16.8000  -10.8500
            3   C5x C    15.4685  -10.4174
            4   C1x C    14.6456  -11.5500
            5   C1y C    15.4685  -12.6826
            6   C1a C    15.0397  -14.0022
            7   C1b C    17.9326  -10.0271
            8   C2b C    17.9326  -13.0729
            9   O5x O    15.0397   -9.0978
            10  C2b C    19.1947  -12.5111
            11  C1c C    20.3264  -13.3336
            12  C1d C    21.5952  -12.7685
            13  C1b C    22.7364  -13.5978
            14  C2b C    17.9244   -8.6166
            15  C2b C    19.1323   -7.9098
            16  C1b C    20.3319   -8.5933
            17  C1b C    21.5093   -7.9046
            18  C1b C    22.7134   -8.5907
            19  C6a C    23.8886   -7.9034
            20  O6a O    25.0936   -8.5903
            21  O6a O    23.8807   -6.5100
            22  O1a O    20.1826  -14.6951
            23  C1a C    22.5851  -11.7786
            24  C1a C    20.6053  -11.7786
            25  C1b C    24.0334  -13.0207
            26  C1b C    25.1501  -13.8325
            27  C1a C    26.4023  -13.2759
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Down
            7     2   7 1 #Down
            8     1   8 1 #Up
            9     3   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   11  22 1 #Down
            23   12  23 1
            24   12  24 1
            25   13  25 1
            26   25  26 1
            27   26  27 1
///
ENTRY       D06241                      Drug
NAME        Trimoxamine hydrochloride (USAN)
FORMULA     C15H23NO3. HCl
EXACT_MASS  301.1445
MOL_WEIGHT  301.809
EFFICACY    Antihypertensive
DBLINKS     CAS: 7082-27-1
            PubChem: 47207899
            LigandBox: D06241
            NIKKAJI: J244.737A
ATOM        20
            1   C8y C    29.6090  -19.2059
            2   C1b C    30.8216  -19.8991
            3   C8x C    28.3897  -19.9181
            4   C8x C    29.6090  -17.7943
            5   C1c C    32.0216  -19.1995
            6   C8y C    27.1772  -19.2059
            7   C8y C    28.3897  -17.0951
            8   C1b C    33.2342  -19.9116
            9   C8y C    27.1772  -17.7943
            10  O2a O    25.9645  -19.8991
            11  O2a O    28.4535  -15.7025
            12  O2a O    25.9708  -17.1652
            13  C1a C    24.7647  -19.1930
            14  C1a C    29.6597  -14.9968
            15  C1a C    25.9708  -15.7025
            16  N1b N    32.0231  -17.8273
            17  C1a C    33.2155  -17.1401
            18  C2b C    34.4612  -19.2152
            19  C2a C    35.6683  -19.9239
            20  X   Cl   38.5701  -17.4301
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7   9 2
            16    5  16 1
            17   16  17 1
            18    8  18 1
            19   18  19 2
///
ENTRY       D06242                      Drug
NAME        Trinecol (pullus) (USAN);
            Colloral (TN)
EFFICACY    Antirheumatic
COMMENT     To reduce the signs and symptoms of rheumatoid arthritis (oral tolerance therapy)
DBLINKS     CAS: 212115-71-4
            PubChem: 47207900
///
ENTRY       D06243                      Drug
NAME        Triolein I 125 (USAN)
EFFICACY    Diagnostic aid (absorption test), Radioactive agent
DBLINKS     PubChem: 47207901
///
ENTRY       D06244                      Drug
NAME        Triolein I 131 (USAN);
            Raolein (TN)
EFFICACY    Diagnostic aid (absorption test), Radioactive agent
DBLINKS     PubChem: 47207902
///
ENTRY       D06245                      Drug
NAME        Trioxifene mesylate (USAN)
FORMULA     C30H31NO3. CH4SO3
EXACT_MASS  549.2185
MOL_WEIGHT  549.6777
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic, Selective estrogen receptor modulator (SERM)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 68307-81-3
            PubChem: 47207903
            LigandBox: D06245
            NIKKAJI: J599.565E
ATOM        39
            1   O1d O    24.1859  -18.1427
            2   S4a S    24.1859  -19.5436
            3   C1a C    22.7850  -19.5436
            4   O1d O    25.5868  -19.5436
            5   O1d O    24.1859  -20.9444
            6   C8y C    17.5700  -24.7800
            7   C8x C    17.5700  -26.1800
            8   C8x C    18.7824  -26.8800
            9   C8y C    19.9949  -26.1800
            10  C8x C    19.9949  -24.7800
            11  C8x C    18.7824  -24.0800
            12  C5a C    16.3576  -24.0800
            13  C2y C    15.1621  -24.7704
            14  O5a O    16.3575  -22.6802
            15  C2y C    13.9747  -24.0849
            16  C1x C    12.7623  -24.7850
            17  C1x C    12.7624  -26.1850
            18  C8y C    13.9497  -26.8704
            19  C8y C    15.1621  -26.1704
            20  C8x C    13.9497  -28.2704
            21  C8x C    15.1622  -28.9704
            22  C8x C    16.3746  -28.2704
            23  C8x C    16.3746  -26.8704
            24  C8y C    13.9746  -22.6802
            25  C8x C    15.2060  -21.9689
            26  C8x C    15.2057  -20.5689
            27  C8y C    13.9931  -19.8692
            28  C8x C    12.7617  -20.5805
            29  C8x C    12.7620  -21.9805
            30  O2a O    13.9928  -18.4800
            31  C1a C    15.2105  -17.7767
            32  O2a O    21.2260  -26.8910
            33  C1b C    22.4312  -26.1953
            34  C1b C    23.6135  -26.8781
            35  N1y N    24.8075  -26.1888
            36  C1x C    26.1270  -26.5616
            37  C1x C    26.8927  -25.4239
            38  C1x C    26.0474  -24.3441
            39  C1x C    24.7592  -24.8144
BOND        42
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    6  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   13  19 1
            20   18  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   19  23 2
            25   15  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   30  31 1
            34    9  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   35  39 1
///
ENTRY       D06246                      Drug
NAME        Tripelennamine citrate;
            PBZ (TN)
FORMULA     C16H21N3. C6H8O7
EXACT_MASS  447.2006
MOL_WEIGHT  447.4816
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: D04AA04 R06AC04
            Chemical structure group: DG00383
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 6138-56-3
            PubChem: 47207904
            LigandBox: D06246
            NIKKAJI: J231.517C
ATOM        32
            1   C8x C     2.8182   -7.5277
            2   C8x C     2.8182   -8.9322
            3   C8x C     4.0345   -9.6345
            4   C8x C     5.2509   -8.9322
            5   C8y C     5.2509   -7.5277
            6   C8x C     4.0345   -6.8255
            7   N5x N     6.4672   -9.6345
            8   C8y C     7.6835   -8.9322
            9   N1c N     7.6835   -7.5277
            10  C1b C     6.4672   -6.8255
            11  C8x C     6.4672  -11.0390
            12  C8x C     7.6835  -11.7412
            13  C8x C     8.8999  -11.0390
            14  C8x C     8.8999   -9.6345
            15  C1b C     8.8849   -6.8340
            16  C1b C    10.0770   -7.5222
            17  N1c N    11.2716   -6.8324
            18  C1a C    12.4651   -7.5214
            19  C1a C    11.2716   -5.4212
            20  C1d C    18.7665   -8.6445
            21  C1b C    17.5553   -9.3408
            22  C1b C    19.9778   -9.3348
            23  C6a C    19.4570   -7.4273
            24  O1a O    18.0584   -7.4273
            25  C6a C    16.3498   -8.6503
            26  C6a C    19.9661  -10.7335
            27  O6a O    18.7489   -6.2103
            28  O6a O    20.8614   -7.4273
            29  O6a O    15.1387   -9.3525
            30  O6a O    16.4081   -7.2519
            31  O6a O    21.1774  -11.4356
            32  O6a O    18.7489  -11.4297
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   20  21 1
            22   20  22 1
            23   20  23 1
            24   20  24 1
            25   21  25 1
            26   22  26 1
            27   23  27 1
            28   23  28 2
            29   25  29 1
            30   25  30 2
            31   26  31 1
            32   26  32 2
///
ENTRY       D06247                      Drug
NAME        Triptorelin (USAN/INN)
FORMULA     C64H82N18O13
EXACT_MASS  1310.6309
MOL_WEIGHT  1311.4487
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE04
            Chemical structure group: DG00732
            Product (DG00732): D06248<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 57773-63-4
            PubChem: 47207905
            ChEBI: 63633
            LigandBox: D06247
            NIKKAJI: J33.170H
ATOM        95
            1   C1y C     4.2700  -15.2600
            2   N1b N    24.4300  -16.0300
            3   C5a C    23.2400  -15.4000
            4   C1c C    22.0500  -16.0300
            5   N1b N    20.8600  -15.4000
            6   C5a C    19.6700  -16.0300
            7   O5a O    19.6700  -17.3600
            8   C1c C    18.5500  -15.4000
            9   N1b N    17.3600  -16.0300
            10  C5a C    16.2400  -15.4000
            11  C1c C    14.9800  -16.0300
            12  C1b C    14.9800  -17.6400
            13  N1b N    13.8600  -15.4000
            14  C5a C    12.6700  -16.0300
            15  O5a O    12.6700  -17.3600
            16  C1b C    22.0500  -18.2000
            17  C8y C    20.8600  -18.9000
            18  O5a O    23.2400  -14.0000
            19  C1c C    25.6200  -15.4000
            20  C5a C    26.7400  -16.0300
            21  N1b N    27.9300  -15.4000
            22  O5a O    26.7400  -17.3600
            23  C1c C    29.1200  -16.0300
            24  C5a C    30.3100  -15.4000
            25  C1b C    29.1200  -17.3600
            26  C1b C    27.9300  -18.0600
            27  C1b C    27.9300  -19.3900
            28  N1b N    26.8100  -20.0200
            29  C2c C    25.6200  -19.3900
            30  N2a N    25.6200  -17.9900
            31  N1a N    24.4300  -20.0900
            32  O5a O    30.3100  -14.0000
            33  N1y N    31.4300  -16.1000
            34  C1y C    32.8300  -16.1000
            35  C1x C    31.0800  -17.3600
            36  C1x C    32.2700  -18.0600
            37  C1x C    33.3200  -17.2200
            38  C1b C    18.5500  -13.8600
            39  C8y C    19.6700  -13.2300
            40  C8x C    20.7900  -13.8600
            41  C8x C    22.0500  -13.2300
            42  C8y C    22.0500  -11.8300
            43  C8x C    20.8600  -11.1300
            44  C8x C    19.6700  -11.8300
            45  O1a O    23.2400  -11.1300
            46  O5a O    16.2400  -14.0000
            47  C1c C    11.4800  -15.4000
            48  N1b N    10.2900  -16.0300
            49  C5a C     9.1000  -15.4000
            50  C1c C     7.9800  -16.0300
            51  C1b C     7.9800  -17.8500
            52  N1b N     6.7900  -15.4000
            53  C5a C     5.5300  -16.0300
            54  O5a O     5.5300  -17.3600
            55  O5a O     9.1000  -14.0000
            56  C8y C     9.1000  -18.5500
            57  N4x N     9.1000  -19.8800
            58  C8x C    10.3600  -20.3000
            59  N5x N    11.2000  -19.2500
            60  C8x C    10.3600  -18.1300
            61  C1x C     2.9400  -15.6800
            62  C1x C     2.1700  -14.5600
            63  C5x C     2.9400  -13.5100
            64  N1x N     4.2700  -13.8600
            65  O5x O     2.4500  -12.2500
            66  C1b C    11.4800  -14.0000
            67  C8y C    12.6700  -13.3700
            68  C8x C    13.7200  -14.0700
            69  N4x N    14.7700  -13.3700
            70  C8y C    14.3500  -12.1100
            71  C8y C    13.0900  -12.1100
            72  C8x C    15.0500  -10.8500
            73  C8x C    14.3500   -9.6600
            74  C8x C    13.0900   -9.6600
            75  C8x C    12.3900  -10.8500
            76  C8y C    19.0400  -20.2300
            77  C8y C    20.4400  -20.2300
            78  C8x C    19.7400  -18.0600
            79  N4x N    18.6200  -18.9000
            80  C8x C    18.3400  -21.4200
            81  C8x C    19.0400  -22.6800
            82  C8x C    20.4400  -22.6800
            83  C8x C    21.1400  -21.4200
            84  C1b C    25.6200  -14.0000
            85  C1c C    26.8100  -13.2300
            86  C1a C    28.0700  -13.9300
            87  C1a C    26.8100  -11.8300
            88  C5a C    34.0200  -15.4000
            89  N1b N    35.2100  -16.1000
            90  O5a O    34.0200  -14.0000
            91  C1b C    36.4000  -15.4000
            92  C5a C    37.5900  -16.1000
            93  N1a N    38.7800  -15.4000
            94  O5a O    37.5900  -17.5000
            95  O1a O    13.7647  -18.3351
BOND        102
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 2
            6     6   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  13 1
            11   13  14 1
            12   14  15 2
            13    4  16 1 #Up
            14   16  17 1
            15    3  18 2
            16   19  20 1
            17    2  19 1
            18   20  21 1
            19   20  22 2
            20   21  23 1
            21   23  24 1
            22   23  25 1 #Down
            23   25  26 1
            24   26  27 1
            25   27  28 1
            26   28  29 1
            27   29  30 2
            28   29  31 1
            29   24  32 2
            30   24  33 1
            31   33  34 1
            32   33  35 1
            33   35  36 1
            34   36  37 1
            35   34  37 1
            36    8  38 1 #Up
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 2
            41   42  43 1
            42   43  44 2
            43   39  44 1
            44   42  45 1
            45   10  46 2
            46   11  12 1 #Down
            47   14  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  52 1
            52   52  53 1
            53   53  54 2
            54   49  55 2
            55   50  51 1 #Down
            56   51  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 2
            60   59  60 1
            61   56  60 2
            62    1  53 1 #Down
            63    1  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67    1  64 1
            68   63  65 2
            69   47  66 1 #Up
            70   66  67 1
            71   67  68 2
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   67  71 1
            76   70  72 2
            77   72  73 1
            78   73  74 2
            79   74  75 1
            80   71  75 2
            81   76  77 1
            82   77  17 1
            83   78  79 1
            84   76  79 1
            85   76  80 2
            86   80  81 1
            87   81  82 2
            88   82  83 1
            89   77  83 2
            90   17  78 2
            91   19  84 1 #Up
            92   84  85 1
            93   85  86 1
            94   85  87 1
            95   88  89 1
            96   34  88 1 #Down
            97   88  90 2
            98   89  91 1
            99   91  92 1
            100  92  93 1
            101  92  94 2
            102  12  95 1
///
ENTRY       D06248                      Drug
NAME        Triptorelin pamoate (USAN);
            Trelstar (TN);
            Triptodur (TN)
FORMULA     C64H82N18O13. (C23H16O6)x
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE04
            Chemical structure group: DG00732
            Product (DG00732): D06248<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
  DISEASE   Prostate cancer [DS:H00024]
            Central precocious puberty [DS:H02018]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 124508-66-3
            PubChem: 47207906
            LigandBox: D06248
ATOM        124
            1   C8x C    45.2211  -15.7922
            2   C8x C    45.2211  -17.1688
            3   C8x C    46.4132  -17.8570
            4   C8x C    47.6055  -17.1688
            5   C8y C    47.6055  -15.7922
            6   C8y C    46.4132  -15.1039
            7   C8y C    48.7976  -15.1039
            8   C8y C    48.7976  -13.7273
            9   C8y C    47.6055  -13.0390
            10  C8x C    46.4132  -13.7273
            11  C1b C    50.6801  -15.9310
            12  C8y C    52.2696  -15.1139
            13  C8y C    53.4365  -15.7877
            14  C8y C    54.6287  -15.0992
            15  C8x C    54.6287  -13.7227
            16  C8y C    53.4616  -13.0490
            17  C8y C    52.2695  -13.7373
            18  C8x C    53.4365  -17.1642
            19  C8x C    54.6288  -17.8525
            20  C8x C    55.8208  -17.1641
            21  C8x C    55.8208  -15.7876
            22  C6a C    47.6055  -11.6626
            23  O6a O    48.8161  -10.9635
            24  O6a O    46.4319  -10.9849
            25  C6a C    53.4614  -11.6625
            26  O6a O    52.2836  -10.9826
            27  O6a O    54.6679  -10.9657
            28  O1a O    49.9918  -13.0378
            29  O1a O    51.0521  -13.0345
            30  C1y C     6.7870  -13.0862
            31  N1b N    27.2921  -13.8560
            32  C5a C    26.0324  -13.2262
            33  C1c C    24.8426  -13.8560
            34  N1b N    23.6529  -13.2262
            35  C5a C    22.4632  -13.8560
            36  O5a O    22.4632  -15.1857
            37  C1c C    21.2735  -13.2262
            38  N1b N    20.0838  -13.8560
            39  C5a C    18.9641  -13.2262
            40  C1c C    17.7044  -13.8560
            41  C1b C    17.7044  -15.4657
            42  N1b N    16.5147  -13.2262
            43  C5a C    15.3250  -13.8560
            44  O5a O    15.3250  -15.1857
            45  C1b C    24.8426  -16.0255
            46  C8y C    23.6529  -16.7253
            47  O5a O    26.0324  -11.7566
            48  C1c C    28.4818  -13.2262
            49  C5a C    29.6015  -13.8560
            50  N1b N    30.8612  -13.2262
            51  O5a O    29.6015  -15.1857
            52  C1c C    32.0509  -13.8560
            53  C5a C    33.2406  -13.2262
            54  C1b C    32.0509  -15.1857
            55  C1b C    30.8612  -15.8856
            56  C1b C    30.8612  -17.2852
            57  N1b N    29.6715  -17.9151
            58  C2c C    28.4818  -17.2852
            59  N2a N    28.4818  -15.8156
            60  N1a N    27.2921  -17.9850
            61  O5a O    33.2406  -11.7566
            62  N1y N    34.3603  -13.9260
            63  C1y C    35.8300  -13.9260
            64  C1x C    34.0104  -15.1857
            65  C1x C    35.2701  -15.8856
            66  C1x C    36.3199  -15.0458
            67  C1b C    21.2735  -11.6166
            68  C8y C    22.4632  -10.9867
            69  C8x C    23.5830  -11.6166
            70  C8x C    24.8426  -10.9867
            71  C8y C    24.8426   -9.5871
            72  C8x C    23.6529   -8.8872
            73  C8x C    22.4632   -9.5871
            74  O1a O    26.0324   -8.8872
            75  O5a O    18.9641  -11.7566
            76  C1c C    14.1352  -13.2262
            77  N1b N    12.8756  -13.8560
            78  C5a C    11.6858  -13.2262
            79  C1c C    10.5661  -13.8560
            80  C1b C    10.5661  -15.6756
            81  N1b N     9.3764  -13.2262
            82  C5a C     8.0467  -13.8560
            83  O5a O     8.0467  -15.1857
            84  O5a O    11.6858  -11.7566
            85  C8y C    11.6858  -16.3754
            86  N4x N    11.6858  -17.7751
            87  C8x C    12.9455  -18.1950
            88  N5x N    13.8553  -17.1452
            89  C8x C    12.9455  -15.9555
            90  C1x C     5.4574  -13.5061
            91  C1x C     4.6875  -12.3164
            92  C5x C     5.4574  -11.2667
            93  N1x N     6.7870  -11.6166
            94  O5x O     4.9675  -10.0070
            95  C1b C    14.1352  -11.7566
            96  C8y C    15.3250  -11.1267
            97  C8x C    16.3747  -11.8265
            98  N4x N    17.4244  -11.1267
            99  C8y C    17.0046   -9.8670
            100 C8y C    15.7449   -9.8670
            101 C8x C    17.7744   -8.6073
            102 C8x C    17.0046   -7.3476
            103 C8x C    15.7449   -7.3476
            104 C8x C    15.0450   -8.6073
            105 C8y C    21.7634  -18.1250
            106 C8y C    23.2330  -18.1250
            107 C8x C    22.5332  -15.8856
            108 N4x N    21.3435  -16.7253
            109 C8x C    21.0636  -19.3147
            110 C8x C    21.7634  -20.5744
            111 C8x C    23.2330  -20.5744
            112 C8x C    23.9329  -19.3147
            113 C1b C    28.4818  -11.7566
            114 C1c C    29.6715  -10.9867
            115 C1a C    31.0012  -11.6866
            116 C1a C    29.6715   -9.5871
            117 C5a C    37.0197  -13.2262
            118 N1b N    38.2094  -13.9260
            119 O5a O    37.0197  -11.7566
            120 C1b C    39.4691  -13.2262
            121 C5a C    40.6588  -13.9260
            122 N1a N    41.8485  -13.2262
            123 O5a O    40.6588  -15.3257
            124 O1a O    16.4447  -16.1655
BOND        134
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   14  21 1
            25    9  22 1
            26   22  23 2
            27   22  24 1
            28   16  25 1
            29   25  26 2
            30   25  27 1
            31    8  28 1
            32   17  29 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 2
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  42 1
            43   42  43 1
            44   43  44 2
            45   33  45 1 #Up
            46   45  46 1
            47   32  47 2
            48   48  49 1
            49   31  48 1
            50   49  50 1
            51   49  51 2
            52   50  52 1
            53   52  53 1
            54   52  54 1 #Down
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 2
            60   58  60 1
            61   53  61 2
            62   53  62 1
            63   62  63 1
            64   62  64 1
            65   64  65 1
            66   65  66 1
            67   63  66 1
            68   37  67 1 #Up
            69   67  68 1
            70   68  69 2
            71   69  70 1
            72   70  71 2
            73   71  72 1
            74   72  73 2
            75   68  73 1
            76   71  74 1
            77   39  75 2
            78   40  41 1 #Down
            79   43  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   79  81 1
            84   81  82 1
            85   82  83 2
            86   78  84 2
            87   79  80 1 #Down
            88   80  85 1
            89   85  86 1
            90   86  87 1
            91   87  88 2
            92   88  89 1
            93   85  89 2
            94   30  82 1 #Down
            95   30  90 1
            96   90  91 1
            97   91  92 1
            98   92  93 1
            99   30  93 1
            100  92  94 2
            101  76  95 1 #Up
            102  95  96 1
            103  96  97 2
            104  97  98 1
            105  98  99 1
            106  99 100 1
            107  96 100 1
            108  99 101 2
            109 101 102 1
            110 102 103 2
            111 103 104 1
            112 100 104 2
            113 105 106 1
            114 106  46 1
            115 107 108 1
            116 105 108 1
            117 105 109 2
            118 109 110 1
            119 110 111 2
            120 111 112 1
            121 106 112 2
            122  46 107 2
            123  48 113 1 #Up
            124 113 114 1
            125 114 115 1
            126 114 116 1
            127 117 118 1
            128  63 117 1 #Down
            129 117 119 2
            130 118 120 1
            131 120 121 1
            132 121 122 1
            133 121 123 2
            134  41 124 1
BRACKET     1    44.2400  -18.6200   44.2400   -9.3800
            1    56.3500   -9.3800   56.3500  -18.6200
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29
  REPEAT    1 
///
ENTRY       D06249                      Drug
NAME        Water, tritiated (USAN);
            Tritiated water;
            Tritiotope (TN)
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 47207907
///
ENTRY       D06250            Mixture   Drug
NAME        Trisulfapyrimidines (USP);
            Lantrisul (TN)
COMPONENT   Sulfamerazine [DR:D02435], Sulfadiazine [DR:D00587], Sulfamethazine [DR:D02436]
EFFICACY    Antibacterial
DBLINKS     CAS: 8017-57-0
            PubChem: 47207908
///
ENTRY       D06251                      Drug
NAME        Troclosene potassium (USAN)
FORMULA     C3Cl2N3O3. K
EXACT_MASS  234.8954
MOL_WEIGHT  236.0547
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 2244-21-5
            PubChem: 47207909
            LigandBox: D06251
            NIKKAJI: J7.377F
ATOM        12
            1   N4y N    12.8800  -17.0800
            2   C8y C    12.8800  -18.4800
            3   N5x N    14.0924  -19.1800
            4   C8y C    15.3049  -18.4800
            5   N4y N    15.3049  -17.0800
            6   C8y C    14.0924  -16.3800
            7   O5x O    14.0924  -14.9802
            8   O5x O    11.6676  -19.1800
            9   X   Cl   11.6676  -16.3800
            10  X   Cl   16.5360  -16.3690
            11  O1a O    16.5360  -19.1910 #-
            12  Z   K    18.4100  -19.2500 #+
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     1   9 1
            10    5  10 1
            11    4  11 1
///
ENTRY       D06252                      Drug
NAME        Trodusquemine (USAN/INN)
FORMULA     C37H72N4O5S
EXACT_MASS  684.5223
MOL_WEIGHT  685.0564
EFFICACY    Antiobesity
COMMENT     Treatment of medically significant obesity
TARGET      PTPN1 [HSA:5770] [KO:K05696]
DBLINKS     CAS: 186139-09-3
            PubChem: 47207910
            ChEBI: 177502
            LigandBox: D06252
ATOM        47
            1   C1x C    16.3785  -10.4423
            2   C1y C    16.3785  -11.8288
            3   C1x C    17.5790  -12.5220
            4   C1y C    18.7798  -11.8288
            5   C1z C    18.7798  -10.4423
            6   C1x C    17.5790   -9.7492
            7   C1x C    19.9804  -12.5220
            8   C1y C    21.1811  -11.8288
            9   C1y C    21.1811  -10.4423
            10  C1y C    19.9804   -9.7492
            11  C1y C    22.3819   -9.7492
            12  C1z C    22.3819   -8.3627
            13  C1x C    21.1811   -7.6694
            14  C1x C    19.9804   -8.3627
            15  C1a C    18.7798   -9.0558
            16  N1b N    15.1778  -12.5220
            17  C1a C    22.3819   -6.9762
            18  O1a O    22.3671  -12.5136
            19  C1b C    13.9939  -11.8382
            20  C1b C    12.8180  -12.5172
            21  C1b C    11.6385  -11.8358
            22  C1b C    10.4604  -12.5159
            23  N1b N     9.2819  -11.8352
            24  C1x C    24.7747   -9.7492
            25  C1x C    24.7747   -8.3627
            26  C1y C    23.5783   -7.6719
            27  C1c C    23.5783   -6.3069
            28  C1b C    24.7759   -5.6156
            29  C1a C    22.3829   -5.6168
            30  C1b C    25.9561   -6.2972
            31  C1c C    27.1276   -5.6209
            32  C1c C    28.3031   -6.2999
            33  O2a O    27.1277   -4.2348
            34  C1a C    29.4770   -5.6223
            35  C1a C    28.3031   -7.6882
            36  S4a S    25.9126   -3.5329
            37  O1d O    24.7162   -2.8421
            38  O1d O    26.6027   -2.3381
            39  O1d O    25.2209   -4.7305
            40  C1b C     8.0928  -12.5217
            41  C1b C     6.9045  -11.8354
            42  C1b C     5.7135  -12.5229
            43  N1a N     4.5241  -11.8360
            44  N1b N    15.1778  -12.5220
            45  C1b C    13.9939  -11.8382
            46  C1b C    12.8180  -12.5172
            47  C1b C    11.6385  -11.8358
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    5  15 1 #Up
            18   12  17 1 #Up
            19    8  18 1 #Down
            20   22  23 1
            21   11  24 1
            22   24  25 1
            23   25  26 1
            24   12  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 1 #Down
            28   28  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 1 #Up
            32   32  34 1
            33   32  35 1
            34   33  36 1
            35   36  37 1
            36   36  38 2
            37   36  39 2
            38   23  40 1
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42    2  16 1 #Up
            43   16  19 1
            44   19  20 1
            45   20  21 1
            46   21  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  22 1
BRACKET     1    11.5500  -13.8600   11.5500  -11.4800
            1    15.5400  -11.4800   15.5400  -13.8600
            1  2
  ORIGINAL  1   16  23  24  25
  REPEAT    1   49  50  51  52
///
ENTRY       D06253                      Drug
NAME        Tropanserin hydrochloride (USAN)
FORMULA     C17H23NO2. HCl
EXACT_MASS  309.1496
MOL_WEIGHT  309.831
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
EFFICACY    Antimigraine, Serotonin receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 85181-38-0
            PubChem: 47207911
            LigandBox: D06253
ATOM        21
            1   X   Cl   17.5699  -12.3199
            2   C1x C     6.1838  -10.2008
            3   C1x C     6.5119   -9.0291
            4   C1y C     7.3555   -9.9196
            5   C1y C     7.6836   -8.7479
            6   N1y N     6.4182   -7.4356
            7   C1x C     9.2302   -9.9196
            8   C1x C     8.9490   -8.7479
            9   C1y C    10.2613  -10.4820
            10  O7a O    11.3393  -11.3725
            11  C7a C    12.5579  -11.3725
            12  C8y C    13.1672  -10.2945
            13  O6a O    13.1672  -12.4973
            14  C1a C     5.6691   -6.2514
            15  C8x C    14.5600  -10.2817
            16  C8y C    15.2488   -9.0629
            17  C8x C    14.5377   -7.8570
            18  C8y C    13.1450   -7.8697
            19  C8x C    12.4561   -9.0885
            20  C1a C    12.4246   -6.6487
            21  C1a C    16.6599   -9.0503
BOND        22
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12    5   6 1
            13    8   9 1
            14    6  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   18  20 1
            22   16  21 1
///
ENTRY       D06254                      Drug
NAME        Trospectomycin sulfate (USAN)
FORMULA     C17H30N2O7. H2SO4. 5H2O
EXACT_MASS  562.2255
MOL_WEIGHT  562.5842
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 88851-61-0
            PubChem: 47207912
            LigandBox: D06254
ATOM        36
            1   C1y C    21.9247  -18.1959
            2   C1y C    21.9247  -19.5893
            3   C1y C    23.1314  -20.2859
            4   C1y C    24.3382  -19.5893
            5   C1y C    24.3382  -18.1959
            6   C1y C    23.1314  -17.4992
            7   N1b N    20.7181  -17.4992
            8   O1a O    20.7181  -20.2859
            9   N1b N    23.1314  -21.6791
            10  O2x O    25.5448  -20.2859
            11  C1z C    26.7515  -19.5893
            12  C1y C    26.7515  -18.1959
            13  O2x O    25.5448  -17.4992
            14  C5x C    27.9583  -20.2859
            15  C1x C    29.1649  -19.5893
            16  C1y C    29.1649  -18.1959
            17  O2x O    27.9583  -17.4992
            18  O1a O    23.1314  -16.1060
            19  C1b C    30.3757  -17.4969
            20  O1a O    26.7515  -21.2613
            21  O5x O    27.9583  -21.6790
            22  C1a C    19.5282  -18.1863
            23  C1a C    21.9080  -22.3857
            24  C1b C    31.5675  -18.1851
            25  C1b C    32.7482  -17.5035
            26  C1a C    33.9344  -18.1885
            27  S4a S    32.7652  -21.7191
            28  O1d O    32.7652  -20.3258
            29  O1d O    32.7652  -23.1125
            30  O1d O    31.3718  -21.7191
            31  O1d O    34.1585  -21.7191
            32  O0  O    38.3666  -21.7490
            33  O0  O    38.3666  -21.7490
            34  O0  O    38.3666  -21.7490
            35  O0  O    38.3666  -21.7490
            36  O0  O    38.3666  -21.7490
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     2   8 1 #Up
            9     3   9 1 #Up
            10   11  12 1
            11   11  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15    5  13 1 #Up
            16    4  10 1 #Down
            17    6  18 1 #Down
            18   16  19 1 #Down
            19   12  13 1
            20   12  17 1
            21   11  10 1
            22   11  20 1 #Up
            23   14  21 2
            24    7  22 1
            25    9  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   27  28 2
            30   27  29 2
            31   27  30 1
            32   27  31 1
BRACKET     1    36.2600  -22.6800   36.2600  -20.7200
            1    38.9900  -20.7200   38.9900  -22.6800
            1  5
  ORIGINAL  1   33
  REPEAT    1   34  35  36  37
///
ENTRY       D06255                      Drug
NAME        Troxacitabine (USAN/INN)
FORMULA     C8H11N3O4
EXACT_MASS  213.075
MOL_WEIGHT  213.1906
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Treatment of leukemias and solid tumors
            Orphan drug
INTERACTION  
DBLINKS     CAS: 145918-75-8
            PubChem: 47207913
            PDB-CCD: LTT
            LigandBox: D06255
            NIKKAJI: J545.190F
ATOM        15
            1   C1x C    28.9100  -21.4900
            2   O2x O    27.4400  -21.4900
            3   C1y C    27.0900  -20.1600
            4   O2x O    28.1400  -19.3200
            5   C1y C    29.2600  -20.1600
            6   C1b C    25.7600  -19.7400
            7   O1a O    24.7800  -20.6500
            8   N4y N    30.5900  -19.7400
            9   C8y C    33.1100  -18.3400
            10  N5x N    33.1100  -19.7400
            11  C8y C    31.8500  -20.5100
            12  C8x C    30.5900  -18.3400
            13  C8x C    31.8500  -17.6400
            14  O5x O    31.8500  -21.9100
            15  N1a N    34.3000  -17.6400
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     6   7 1
            8     5   8 1 #Down
            9     9  10 2
            10   10  11 1
            11   11   8 1
            12    8  12 1
            13   12  13 2
            14    9  13 1
            15   11  14 2
            16    9  15 1
///
ENTRY       D06256                      Drug
NAME        Tuberculin (USP);
            Purified tuberculin;
            Aplisol (TN)
REMARK      Therapeutic category: 6393
            ATC code: V04CF01
            Product: D06256<JP>
EFFICACY    Diagnostic aid (tuberculosis)
INTERACTION  
DBLINKS     PubChem: 47207914
///
ENTRY       D06257                      Drug
NAME        Tubulozole hydrochloride (USAN)
FORMULA     C23H23Cl2N3O4S. HCl
EXACT_MASS  543.0553
MOL_WEIGHT  544.8784
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
DBLINKS     CAS: 83529-08-2
            PubChem: 47207915
            LigandBox: D06257
ATOM        34
            1   X   Cl   28.4900  -22.9401
            2   N4y N    12.6000  -26.2500
            3   C1b C    14.0000  -26.2500
            4   C8x C    11.7600  -25.1300
            5   N5x N    10.4300  -25.5500
            6   C8x C    10.4300  -27.0200
            7   C8x C    11.8300  -27.4400
            8   C1y C    16.8700  -25.7600
            9   S2a S    19.3200  -25.7600
            10  C1b C    18.0600  -26.4600
            11  C8y C    20.5100  -26.4600
            12  C8x C    21.7000  -25.7600
            13  C8x C    22.8900  -26.5300
            14  C8y C    22.8900  -27.9300
            15  C8x C    21.6300  -28.6300
            16  C8x C    20.5100  -27.8600
            17  N1b N    24.0800  -28.6300
            18  C7a C    25.2700  -27.9300
            19  O7a O    26.4600  -28.6300
            20  O6a O    25.2700  -26.5300
            21  C1b C    27.6500  -27.9300
            22  C1a C    28.8400  -28.6300
            23  C1x C    16.8700  -24.3600
            24  O2x O    15.5400  -23.9400
            25  C1z C    14.7000  -25.0600
            26  O2x O    15.5400  -26.1800
            27  C8y C    14.0000  -23.9400
            28  C8x C    12.6000  -23.9400
            29  C8y C    14.7000  -22.6800
            30  C8x C    14.0000  -21.4900
            31  C8y C    12.6000  -21.4900
            32  C8x C    11.9000  -22.6800
            33  X   Cl   11.9000  -20.3000
            34  X   Cl   16.0999  -22.6628
BOND        36
            1     2   3 1
            2     2   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     9  10 1
            8     8  10 1 #Down
            9     9  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22    8  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    8  26 1
            27   25  27 1 #Up
            28   27  28 1
            29   27  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   28  32 2
            34   31  33 1
            35   25   3 1 #Down
            36   29  34 1
///
ENTRY       D06258                      Drug
NAME        Tulathromycin (JAN/USAN/INN)
FORMULA     C41H79N3O12
EXACT_MASS  805.5664
MOL_WEIGHT  806.0789
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01875  15-Membered ring macrolide antibiotic
EFFICACY    Antibacterial (veterinary)
COMMENT     Component: Tulathromycin A [CPD:C21788], Tulathromycin B [CPD:C21789]
INTERACTION  
DBLINKS     PubChem: 47207916
///
ENTRY       D06259                      Drug
NAME        Tuvirumab (USAN/INN)
EFFICACY    Antiviral, Surface antigen inhibitor
COMMENT     Monoclonal antibody
TARGET      HBV surface antigen [KO:K23128]
DBLINKS     CAS: 138660-97-6
            PubChem: 47207917
///
ENTRY       D06260                      Drug
NAME        Tybamate (USAN/INN);
            Solacen (TN)
FORMULA     C13H26N2O4
EXACT_MASS  274.1893
MOL_WEIGHT  274.3565
EFFICACY    Minor tranquilizer
DBLINKS     CAS: 4268-36-4
            PubChem: 47207918
            LigandBox: D06260
            NIKKAJI: J8.698C
ATOM        19
            1   C1a C     8.6100  -12.4600
            2   C1b C     9.8224  -13.1600
            3   C1b C    11.0349  -12.4600
            4   C1b C    12.2473  -13.1600
            5   N1b N    13.4597  -12.4600
            6   C7a C    14.6722  -13.1600
            7   O7a O    15.8846  -12.4600
            8   C1b C    17.0970  -13.1600
            9   C1d C    18.3095  -12.4600
            10  C1b C    19.5219  -13.1600
            11  O7a O    20.7344  -12.4600
            12  O6a O    14.6722  -14.5597
            13  C1a C    18.3095  -11.0603
            14  C1b C    18.3095  -13.8600
            15  C7a C    21.9360  -13.1538
            16  N1a N    23.1262  -12.4666
            17  O6a O    21.9361  -14.5598
            18  C1b C    19.5447  -14.5733
            19  C1a C    19.5444  -15.9599
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   15  16 1
            16   15  17 2
            17   14  18 1
            18   18  19 1
///
ENTRY       D06261                      Drug
NAME        Typhoid vaccine
EFFICACY    Active immunization (typhoid)
INTERACTION  
DBLINKS     PubChem: 47207919
///
ENTRY       D06262            Mixture   Drug
NAME        Tyrothricin (USP/INN);
            Bactratycin (TN)
COMPONENT   Tyrocidine [CPD:C12041], Gramicidin S [CPD:C11218], Gramicidin A [CPD:C15830]
SOURCE      Brevibacillus brevis [TAX:1393]
REMARK      ATC code: D06AX08 R02AB02 S01AA05
EFFICACY    Antibacterial
COMMENT     polypeptide-antibiotic
DBLINKS     CAS: 1404-88-2
            PubChem: 47207920
            NIKKAJI: J301.779F
///
ENTRY       D06263                      Drug
NAME        Uldazepam (USAN/INN)
FORMULA     C18H15Cl2N3O
EXACT_MASS  359.0592
MOL_WEIGHT  360.2372
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
DBLINKS     CAS: 28546-58-9
            PubChem: 47207921
            LigandBox: D06263
            NIKKAJI: J20.172C
ATOM        24
            1   C2y C    24.1434   -8.7594
            2   C8y C    23.3013   -7.6498
            3   C8y C    23.6365   -6.2930
            4   N2x N    24.8975   -5.7149
            5   N2x N    25.5492   -8.7846
            6   C2y C    26.1511   -6.3372
            7   C1x C    26.4376   -7.7059
            8   C8x C    22.6294   -5.3246
            9   C8x C    21.2874   -5.7127
            10  C8y C    20.9522   -7.0695
            11  C8x C    21.9593   -8.0376
            12  X   Cl   19.5874   -7.4639
            13  C8y C    23.5089  -10.0091
            14  C8x C    22.1073  -10.0091
            15  N1b N    27.2603   -5.4795
            16  O2a O    28.4897   -6.0708
            17  C2b C    30.9142   -6.0250
            18  C1b C    29.6887   -5.3480
            19  C2a C    32.1132   -5.3022
            20  C8x C    21.4073  -11.2216
            21  C8x C    22.1073  -12.4340
            22  C8x C    23.5089  -12.4340
            23  C8y C    24.2089  -11.2216
            24  X   Cl   25.6198  -11.2217
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16    6  15 1
            17   15  16 1
            18   17  18 1
            19   16  18 1
            20   17  19 2
            21   14  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   13  23 2
            26   23  24 1
///
ENTRY       D06265                      Drug
NAME        Uracil mustard (USAN);
            Uramustine (INN);
            Uracil mustard (TN)
FORMULA     C8H11Cl2N3O2
EXACT_MASS  251.0228
MOL_WEIGHT  252.0978
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C11686
            ATC code: L01AD08
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 66-75-1
            PubChem: 47207923
            ChEBI: 9884
            LigandBox: D06265
            NIKKAJI: J2.362K
ATOM        15
            1   C8y C    30.1613  -20.0918
            2   C8x C    30.1730  -21.4906
            3   C8y C    31.3736  -19.3982
            4   N4x N    31.3736  -22.1958
            5   N4x N    32.5917  -20.0918
            6   O5x O    31.3852  -17.9936
            7   C8y C    32.5917  -21.4964
            8   O5x O    33.8041  -22.1899
            9   N1c N    28.9522  -19.3974
            10  C1b C    28.9488  -17.9843
            11  C1b C    27.7419  -20.1000
            12  C1b C    30.1801  -17.2691
            13  X   Cl   30.1801  -15.8691
            14  C1b C    27.7450  -21.4898
            15  X   Cl   26.5155  -22.2035
BOND        15
            1     7   8 2
            2     5   7 1
            3     1   9 1
            4     1   2 2
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     3   6 2
            9     4   7 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 1
            14   11  14 1
            15   14  15 1
///
ENTRY       D06266                      Drug
NAME        Uredepa (USAN/INN)
FORMULA     C7H14N3O3P
EXACT_MASS  219.0773
MOL_WEIGHT  219.1781
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
               DG01722  Thiotepa type ethylene imine
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     thiotepa derivative
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 302-49-8
            PubChem: 47207924
            LigandBox: D06266
            NIKKAJI: J5.482H
ATOM        14
            1   P1a P    11.3400  -20.5100
            2   N1y N    11.3400  -19.1100
            3   N1y N     9.9400  -20.5100
            4   N1b N    12.7400  -20.5100
            5   O3b O    11.3400  -21.9100
            6   C1x C    10.6400  -17.9200
            7   C1x C    12.0400  -17.9200
            8   C1x C     8.6800  -21.2100
            9   C1x C     8.6800  -19.8100
            10  C7a C    13.4400  -21.7224
            11  O7a O    14.8398  -21.7224
            12  O6a O    12.7496  -22.9179
            13  C1b C    15.5303  -22.9180
            14  C1a C    16.9397  -22.9180
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   2 1
            7     2   6 1
            8     8   3 1
            9     9   8 1
            10    9   3 1
            11    4  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 1
///
ENTRY       D06267                      Drug
NAME        Uredofos (USAN/INN)
FORMULA     C19H25N4O6PS2
EXACT_MASS  500.0953
MOL_WEIGHT  500.5288
EFFICACY    Anthelmintic (veterinary)
DBLINKS     CAS: 52406-01-6
            PubChem: 47207925
            LigandBox: D06267
            NIKKAJI: J10.962B
ATOM        32
            1   C8y C    22.6100  -10.5000
            2   C8x C    22.6100  -11.9000
            3   C8x C    23.8224  -12.6000
            4   C8y C    25.0349  -11.9000
            5   C8x C    25.0349  -10.5000
            6   C8x C    23.8224   -9.8000
            7   C1a C    26.2660  -12.6110
            8   S4a S    21.3976   -9.8000
            9   N1b N    20.2021  -10.4904
            10  C5a C    19.0147   -9.8049
            11  N1b N    17.8235  -10.4929
            12  C8y C    16.6340   -9.8062
            13  O5a O    19.0145   -8.4002
            14  C8x C    16.6338   -8.4002
            15  C8x C    15.4213   -7.7004
            16  C8x C    14.2090   -8.4005
            17  C8x C    14.2091   -9.8065
            18  C8y C    15.4216  -10.5063
            19  O3c O    22.3875   -8.8101
            20  O3c O    20.4076   -8.8101
            21  N1b N    15.4217  -11.8998
            22  C2c C    14.1930  -12.6094
            23  N1b N    12.9893  -11.9144
            24  S0  S    14.1932  -13.9999
            25  P1b P    11.8062  -12.5976
            26  O2b O    10.5938  -13.2976
            27  O3b O    12.5130  -13.8221
            28  O2b O    11.1134  -11.3973
            29  C1b C     9.7301  -11.3973
            30  C1a C     9.0355  -10.1944
            31  C1b C     9.3647  -12.5878
            32  C1a C     8.1585  -13.2841
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20    8  19 2
            21    8  20 2
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   25  27 2
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   26  31 1
            33   31  32 1
///
ENTRY       D06268                      Drug
NAME        Trimeperidine (INN)
FORMULA     C17H25NO2
EXACT_MASS  275.1885
MOL_WEIGHT  275.3859
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Meperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 64-39-1
            PubChem: 47207926
            LigandBox: D06268
            NIKKAJI: J4.835F
ATOM        20
            1   C8x C    22.0159  -17.2446
            2   C8y C    22.0159  -18.6470
            3   C8x C    23.2304  -19.3482
            4   C8x C    24.4450  -18.6470
            5   C8x C    24.4450  -17.2446
            6   C8x C    23.2304  -16.5434
            7   C1z C    20.8015  -19.3482
            8   C1y C    19.6040  -18.6566
            9   C1x C    18.3894  -19.3577
            10  N1y N    18.3892  -20.7601
            11  C1y C    19.5867  -21.4517
            12  C1x C    20.8013  -20.7506
            13  C1a C    17.1643  -21.4672
            14  O7a O    21.5027  -20.5627
            15  C7a C    22.9273  -20.5631
            16  C1b C    23.6184  -21.7606
            17  C1a C    25.0308  -21.7611
            18  C1a C    19.6040  -17.2900
            19  C1a C    19.5869  -22.8199
            20  O6a O    23.6282  -19.8397
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    8  18 1 #Up
            20   11  19 1 #Down
            21   15  20 2
///
ENTRY       D06269                      Drug
NAME        Urofollitropin (USAN/INN);
            Bravelle (TN)
REMARK      ATC code: G03GA04
EFFICACY    Follicle stimulating hormone receptor agonist
TARGET      FSHR [HSA:2492] [KO:K04247]
DBLINKS     CAS: 97048-13-0
            PubChem: 47207927
///
ENTRY       D06270                      Drug
NAME        Urokinase alfa (USAN/INN);
            r-UK (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01701  Urokinase-type plasminogen activator
REMARK      ATC code: B01AD04
            Chemical structure group: DG00162
            Product (DG00162): D03341<JP>
EFFICACY    Fibrinolytic, Thrombolytic, Urokinase plasminogen activator (u-PA)
COMMENT     urokinase plasminogen activator (u-PA) [HSA:5328] [KO:K01348] [EC:3.4.21.73]
INTERACTION  
DBLINKS     CAS: 99821-47-3
            PubChem: 47207928
///
ENTRY       D06271                      Drug
NAME        Vaccinia immune globulin (USP);
            CNJ-016 (TN);
            VIGIV (TN)
REMARK      ATC code: J06BB07
            Product: D06271<US>
EFFICACY    Immunizing agent (passive)
  DISEASE   Progressive vaccinia [DS:H02352]
            Severe generalized vaccinia [DS:H02352]
DBLINKS     PubChem: 47207929
///
ENTRY       D06272                      Drug
NAME        Sorafenib tosylate (USAN);
            Sorafenib tosilate (JAN);
            Nexavar (TN)
FORMULA     C21H16ClF3N4O3. C7H8O3S
EXACT_MASS  636.1057
MOL_WEIGHT  637.0266
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EX02
            Chemical structure group: DG00713
            Product (DG00713): D06272<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Hepatocellular carcinoma [DS:H00048]
            Renal cell carcinoma [DS:H00021]
            Thyroid carcinoma [DS:H00032]
TARGET      RAF1 [HSA:5894] [KO:K04366]
            BRAF [HSA:673] [KO:K04365]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFRB [HSA:5159] [KO:K05089]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
            RET [HSA:5979] [KO:K05126]
INTERACTION  
DBLINKS     CAS: 475207-59-1
            PubChem: 47207930
            LigandBox: D06272
ATOM        43
            1   C8y C    41.3134  -16.2561
            2   C8x C    40.1203  -16.9579
            3   C8x C    42.5767  -16.9579
            4   S4a S    41.3134  -14.8525
            5   C8x C    40.1203  -18.3616
            6   C8x C    42.5767  -18.3616
            7   O1d O    39.9098  -14.8525
            8   O1d O    42.7170  -14.8525
            9   O1d O    41.3134  -13.5191
            10  C8y C    41.3134  -19.0634
            11  C1a C    41.2961  -20.4669
            12  C8x C    34.7102  -17.2381
            13  C8y C    34.7102  -18.6418
            14  C8x C    35.9257  -19.3436
            15  C8x C    37.1414  -18.6418
            16  C8y C    37.1414  -17.2381
            17  C8y C    35.9257  -16.5363
            18  X   Cl   38.3757  -16.5253
            19  C1d C    35.9257  -15.1329
            20  X   F    35.9383  -13.7295
            21  N1b N    33.4946  -19.3436
            22  C5a C    32.2961  -18.6514
            23  N1b N    31.1056  -19.3387
            24  O5a O    32.2960  -17.2384
            25  C8y C    29.9113  -18.6489
            26  C8x C    29.9113  -17.2383
            27  C8x C    28.6958  -16.5365
            28  C8y C    27.4802  -17.2383
            29  C8x C    27.4801  -18.6488
            30  C8x C    28.6957  -19.3507
            31  O2a O    26.2656  -16.5369
            32  C8y C    25.0675  -17.2288
            33  C8x C    23.8769  -16.5413
            34  C8y C    22.6613  -17.2431
            35  N5x N    22.6613  -18.6468
            36  C8x C    23.8519  -19.3342
            37  C8x C    25.0675  -18.6324
            38  C5a C    21.4269  -16.5303
            39  N1b N    20.2231  -17.2254
            40  O5a O    21.4271  -15.1328
            41  C1a C    19.0354  -16.5396
            42  X   F    34.5100  -15.1267
            43  X   F    37.3099  -15.1389
BOND        45
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  10 2
            11   10  11 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   16  18 1
            19   17  19 1
            20   19  20 1
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   28  31 1
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   32  37 1
            40   34  38 1
            41   38  39 1
            42   38  40 2
            43   39  41 1
            44   19  42 1
            45   19  43 1
///
ENTRY       D06273                      Drug
NAME        Imidafenacin (JAN/INN);
            Uritos (TN);
            Staybla (TN)
FORMULA     C20H21N3O
EXACT_MASS  319.1685
MOL_WEIGHT  319.4002
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03182  UGT1A4 substrate
REMARK      Therapeutic category: 2590
            Product: D06273<JP>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A4 [HSA:54657]
INTERACTION  
DBLINKS     CAS: 170105-16-5
            PubChem: 47207931
            LigandBox: D06273
ATOM        24
            1   N5x N    26.6000  -18.6900
            2   C8x C    26.9623  -20.1123
            3   C8x C    28.3604  -20.1156
            4   N4y N    28.8622  -18.8085
            5   C8y C    27.7742  -17.9275
            6   C1b C    30.0524  -18.1300
            7   C1b C    31.2649  -18.8300
            8   C1d C    32.4773  -18.1300
            9   C8y C    33.6897  -18.8300
            10  C8y C    32.4773  -16.7300
            11  C8x C    33.6897  -20.2300
            12  C8x C    33.6918  -16.0288
            13  C8x C    33.6918  -14.6288
            14  C8x C    32.4793  -13.9288
            15  C8x C    31.2649  -14.6300
            16  C8x C    31.2649  -16.0300
            17  C8x C    34.9022  -20.9300
            18  C8x C    36.1146  -20.2300
            19  C8x C    36.1146  -18.8300
            20  C8x C    34.9022  -18.1300
            21  C5a C    35.5097  -16.4500
            22  C1a C    27.7742  -16.5275
            23  O5a O    36.6950  -17.1627
            24  N1a N    35.4645  -15.0507
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22    9  20 1
            23    8  21 1
            24    5  22 1
            25   21  23 2
            26   21  24 1
///
ENTRY       D06274                      Drug
NAME        Tafluprost (JAN/USAN/INN);
            Zioptan (TN)
FORMULA     C25H34F2O5
EXACT_MASS  452.2374
MOL_WEIGHT  452.5313
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EE05
            Product: D06274<JP/US>
            Product (mixture): D10569<JP>
EFFICACY    Antiglaucoma, Prostaglandin F receptor agonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 209860-87-7
            PubChem: 47207932
            ChEBI: 66899
            LigandBox: D06274
ATOM        32
            1   C1x C    11.4193  -14.3979
            2   C1y C    12.2620  -15.5917
            3   C1y C    13.5962  -15.1704
            4   C1y C    13.5962  -13.7660
            5   C1y C    12.2620  -13.2744
            6   C1b C    14.7197  -12.9233
            7   C2b C    15.9837  -13.5553
            8   C2b C    17.3881  -13.5553
            9   C1b C    18.5819  -12.8531
            10  C1b C    19.8458  -13.5553
            11  C1b C    21.0397  -12.8531
            12  C7a C    22.2335  -13.4851
            13  O7a O    23.4272  -12.8531
            14  O6a O    22.2335  -14.8895
            15  C1c C    24.6210  -13.4851
            16  C1a C    25.8147  -12.8531
            17  C1a C    24.6210  -14.8895
            18  C2b C    14.7280  -16.0000
            19  C2b C    15.9588  -15.3520
            20  C1d C    17.1397  -16.0966
            21  C1b C    18.3557  -15.4569
            22  O2a O    19.5432  -16.2062
            23  X   F    16.1466  -17.0896
            24  X   F    18.1328  -17.0896
            25  C8y C    19.5432  -17.6107
            26  C8x C    18.3360  -18.3079
            27  C8x C    18.3360  -19.7123
            28  C8x C    19.5525  -20.4143
            29  C8x C    20.7597  -19.7171
            30  C8x C    20.7595  -18.3127
            31  O1a O    11.8642  -11.9275
            32  O1a O    11.8134  -16.9226
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Down
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   15  17 1
            18    3  18 1 #Up
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   20  23 1
            24   20  24 1
            25   22  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32    5  31 1 #Down
            33    2  32 1 #Down
///
ENTRY       D06275                      Drug
NAME        Valomaciclovir stearate (USAN)
FORMULA     C33H58N6O5
EXACT_MASS  618.4469
MOL_WEIGHT  618.8508
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Acyclovir type
            Treatment of herpes zoster
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 195156-77-5
            PubChem: 47207933
            LigandBox: D06275
ATOM        44
            1   N5x N    42.9800  -17.1500
            2   C8y C    42.9800  -18.4800
            3   N4x N    41.7200  -19.1800
            4   C8y C    40.6000  -18.4800
            5   C8y C    40.6000  -17.1500
            6   C8y C    41.7200  -16.4500
            7   N4y N    39.3400  -18.9000
            8   C8x C    38.5000  -17.7800
            9   N5x N    39.3400  -16.7300
            10  O5x O    41.7200  -15.1200
            11  N1a N    44.1000  -19.1800
            12  C1b C    39.3400  -20.2300
            13  C1c C    38.1500  -20.9300
            14  C1b C    36.9600  -20.2300
            15  C1b C    35.8400  -20.8600
            16  C1b C    38.1500  -23.7300
            17  O7a O    34.7200  -20.2300
            18  C7a C    33.6000  -20.8600
            19  C1c C    32.4100  -20.2300
            20  C1c C    31.2900  -20.8600
            21  C1a C    30.1700  -20.2300
            22  O6a O    33.6000  -22.2600
            23  N1a N    32.4100  -18.9000
            24  C1a C    31.2900  -22.2600
            25  O7a O    36.9600  -24.3600
            26  C7a C    35.8400  -23.7300
            27  C1b C    34.5800  -24.3600
            28  O6a O    35.8400  -22.4000
            29  C1b C    33.3900  -23.6600
            30  C1b C    32.2000  -24.3600
            31  C1b C    30.9400  -23.6600
            32  C1b C    29.7500  -24.3600
            33  C1b C    28.4900  -23.6600
            34  C1b C    27.3000  -24.3600
            35  C1b C    26.0400  -23.6600
            36  C1b C    24.8500  -24.3600
            37  C1b C    23.5900  -23.6600
            38  C1b C    22.4000  -24.3600
            39  C1b C    21.1400  -23.6600
            40  C1b C    19.9500  -24.3600
            41  C1b C    18.6900  -23.6600
            42  C1b C    17.5000  -24.3600
            43  C1b C    16.2400  -23.6600
            44  C1a C    15.0500  -24.3600
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 2
            12    2  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 1 #Down
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 2
            24   19  23 1 #Down
            25   20  24 1
            26   16  25 1
            27   25  26 1
            28   26  28 2
            29   26  27 1
            30   27  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
///
ENTRY       D06277                      Drug
NAME        Valspodar (USAN/INN);
            Amdray (TN)
FORMULA     C63H111N11O12
EXACT_MASS  1213.8414
MOL_WEIGHT  1214.6219
REMARK      Same as: C11213
EFFICACY    Antineoplastic, P-Glycoprotein inhibitor
COMMENT     Ciclosporin D derivative
            Multidrug resistance inhibitor
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 121584-18-7
            PubChem: 47207934
            ChEBI: 8985
            LigandBox: D06277
ATOM        86
            1   C1c C    33.2148  -22.7119
            2   N1b N    30.9880  -22.6994
            3   C1c C    29.8740  -23.3458
            4   C1c C    29.8698  -26.0305
            5   C1a C    30.9790  -26.6827
            6   C5a C    28.7647  -22.6936
            7   O5a O    28.7601  -21.6209
            8   N1c N    27.6509  -23.3331
            9   C1c C    26.5414  -22.6811
            10  C5a C    25.4276  -23.3204
            11  O5a O    25.4232  -24.6049
            12  N1b N    24.3181  -22.6682
            13  C1c C    23.2043  -23.3077
            14  C5a C    22.0949  -22.6555
            15  O5a O    22.1417  -21.3712
            16  N1b N    20.9810  -23.2950
            17  C5a C    32.0977  -23.3517
            18  O5a O    32.1639  -24.6364
            19  C1a C    23.1958  -24.5922
            20  C1b C    26.5188  -25.9982
            21  C1a C    27.6424  -24.6178
            22  C1a C    28.7477  -26.6667
            23  C1c C    25.4029  -26.6385
            24  C1a C    24.2894  -25.9804
            25  C1a C    25.3929  -27.9230
            26  C5a C    18.8509  -22.3249
            27  N1c N    33.2064  -21.4205
            28  C5a C    34.3137  -20.7710
            29  O5a O    35.4363  -21.4061
            30  C1a C    32.0907  -20.7854
            31  C1b C    34.3259  -17.7007
            32  C1c C    19.9124  -17.4682
            33  N1c N    22.1393  -17.4609
            34  C1c C    23.2473  -16.8114
            35  C1c C    23.2402  -14.8269
            36  C1a C    22.1252  -14.1845
            37  C5a C    24.3626  -17.4538
            38  O5a O    24.3696  -18.5196
            39  N1c N    25.4706  -16.8043
            40  C1c C    26.5788  -17.4466
            41  C5a C    27.6939  -16.7973
            42  O5a O    27.6868  -15.5128
            43  N1b N    28.8021  -17.4397
            44  C1c C    29.9172  -16.7902
            45  C5a C    31.0254  -17.4326
            46  O5a O    30.9971  -18.7242
            47  N1c N    32.1405  -16.7831
            48  C5a C    21.0169  -16.8253
            49  O5a O    21.0089  -15.5408
            50  C1c C    29.9142  -14.9457
            51  N1c N    18.7919  -16.8294
            52  C5a C    17.6825  -17.4749
            53  C1a C    32.1327  -15.4986
            54  C1a C    31.0240  -14.3008
            55  C5a C    26.5788  -13.0359
            56  O5a O    25.4567  -12.3997
            57  C1c C    27.6878  -12.3894
            58  C1a C    28.8087  -13.0273
            59  C1b C    27.7527  -11.0977
            60  C2b C    26.6388  -10.4598
            61  C2b C    26.7037   -9.1751
            62  C1a C    25.5828   -8.5371
            63  C1a C    25.4676  -15.5198
            64  C1a C    28.8013  -14.3061
            65  C1a C    24.3565  -14.1808
            66  C1a C    22.1400  -18.7454
            67  C1b C    19.8948  -14.2882
            68  C1c C    18.7780  -13.6481
            69  C1a C    18.7675  -12.3635
            70  C1a C    17.6649  -14.2996
            71  C1a C    18.7880  -15.5377
            72  O5a O    16.5620  -16.8361
            73  C1c C    17.6864  -18.7596
            74  C1b C    16.5699  -19.4053
            75  C1c C    15.4565  -18.7664
            76  C1a C    15.4525  -17.4819
            77  C1a C    14.3399  -19.4121
            78  C1b C    34.3264  -23.3538
            79  C1c C    34.3269  -25.0654
            80  C1a C    35.4456  -25.7074
            81  C1a C    33.2157  -25.7081
            82  O5a O    17.6775  -22.8220
            83  N1c N    18.7999  -19.4055
            84  C1c C    19.6949  -23.3060
            85  C1a C    19.0907  -24.4389
            86  C1a C    19.9196  -18.7581
BOND        86
            1    40  41 1
            2    41  42 2
            3    41  43 1
            4    43  44 1
            5    23  24 1
            6    33  48 1
            7     6   7 2
            8    48  49 2
            9    47  31 1
            10   23  25 1
            11   44  50 1 #Up
            12   48  32 1
            13    6   8 1
            14   32  51 1
            15    8   9 1
            16   51  52 1
            17    1  27 1
            18   47  53 1
            19    9  10 1
            20   50  54 1
            21   27  28 1
            22   40  55 1 #Down
            23   10  11 2
            24   55  56 2
            25   28  29 2
            26   55  57 1
            27   10  12 1
            28   57  58 1 #Up
            29   27  30 1
            30   57  59 1
            31   12  13 1
            32   59  60 1
            33   60  61 2
            34    2  17 1
            35   61  62 1
            36   13  14 1
            37   39  63 1
            38   17  18 2
            39   50  64 1
            40   14  15 2
            41   35  65 1
            42   13  19 1 #Up
            43   33  66 1
            44   17   1 1
            45   32  67 1 #Down
            46   14  16 1
            47   67  68 1
            48    9  20 1 #Down
            49   68  69 1
            50    2   3 1
            51   68  70 1
            52    8  21 1
            53   51  71 1
            54    3   4 1 #Up
            55   52  72 2
            56    4  22 1
            57   52  73 1
            58    4   5 1
            59   73  74 1 #Up
            60   20  23 1
            61   74  75 1
            62    3   6 1
            63   75  76 1
            64   44  45 1
            65   75  77 1
            66   28  31 1
            67   45  46 2
            68    1  78 1 #Up
            69   45  47 1
            70   78  79 1
            71   33  34 1
            72   79  80 1
            73   34  35 1 #Up
            74   79  81 1
            75   35  36 1
            76   26  82 2
            77   34  37 1
            78   73  83 1
            79   83  26 1
            80   37  38 2
            81   16  84 1
            82   84  26 1
            83   37  39 1
            84   84  85 1 #Down
            85   39  40 1
            86   83  86 1
///
ENTRY       D06278                      Drug
NAME        Valtorcitabine dihydrochloride (USAN)
FORMULA     C14H22N4O5. 2HCl
EXACT_MASS  398.1124
MOL_WEIGHT  399.2702
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
REMARK      Chemical structure group: DG02199
EFFICACY    Antiviral
COMMENT     Active form of prodrug: Torcitabine [DR:D06196]
            Treatment of Hepatitis B
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 359689-54-6
            PubChem: 47207935
            LigandBox: D06278
ATOM        25
            1   X   Cl   27.1600  -18.3400
            2   C1x C    22.3300  -14.3500
            3   C1y C    20.9300  -14.3500
            4   C1y C    20.5100  -13.0200
            5   O2x O    21.6300  -12.1800
            6   C1y C    22.7500  -13.0200
            7   C1b C    19.1800  -12.6000
            8   O1a O    18.1300  -13.4400
            9   O7a O    20.0900  -15.5400
            10  C7a C    18.6900  -15.5400
            11  C1c C    17.9900  -16.7300
            12  O6a O    17.9900  -14.4200
            13  C1c C    16.5200  -16.7300
            14  N1a N    18.6900  -17.9200
            15  C1a C    15.8200  -15.4700
            16  C1a C    15.8900  -17.9200
            17  C8x C    23.6600  -10.9200
            18  N4y N    23.6600  -12.3200
            19  C8y C    24.8724  -13.0200
            20  N5x N    26.0849  -12.3200
            21  C8y C    26.0849  -10.9200
            22  C8x C    24.8724  -10.2200
            23  O5x O    24.8724  -14.4198
            24  N1a N    27.3160  -10.2090
            25  X   Cl   27.1600  -18.3400
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     4   7 1 #Down
            7     7   8 1
            8     3   9 1 #Up
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Up
            14   13  15 1
            15   13  16 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   17  22 2
            22    6  18 1 #Down
            23   19  23 2
            24   21  24 1
BRACKET     1    25.4800  -19.1100   25.4800  -17.4300
            1    27.9300  -17.4300   27.9300  -19.1100
            1  2
  ORIGINAL  1    1
  REPEAT    1   25
///
ENTRY       D06279                      Drug
NAME        Vanilla (NF)
EFFICACY    Pharmaceutic aid (flavor)
DBLINKS     PubChem: 47207936
///
ENTRY       D06280                      Drug
NAME        Vapiprost hydrochloride (JAN/USAN)
FORMULA     C30H39NO4. HCl
EXACT_MASS  513.2646
MOL_WEIGHT  514.0959
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
EFFICACY    Antithrombotic, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 87248-13-3
            PubChem: 47207937
            LigandBox: D06280
ATOM        36
            1   X   Cl   24.4238  -28.9328
            2   C1y C     9.5900  -26.4600
            3   C1x C    10.4300  -27.5800
            4   C1y C    11.6900  -27.0900
            5   C1y C    11.6900  -25.6900
            6   C1y C    10.3600  -25.2700
            7   O2a O    12.8800  -27.7900
            8   C1b C    14.0700  -27.0900
            9   C8y C    15.2600  -27.7900
            10  C8x C    15.2600  -29.1900
            11  C8x C    16.5200  -29.8900
            12  C8y C    17.7100  -29.1900
            13  C8x C    17.7100  -27.7900
            14  C8x C    16.5200  -27.0900
            15  C8y C    18.9000  -29.8900
            16  C8x C    18.9000  -31.2900
            17  C8x C    20.1600  -31.9900
            18  C8x C    21.3500  -31.2900
            19  C8x C    21.3500  -29.8900
            20  C8x C    20.1600  -29.1900
            21  C1b C    12.8800  -24.9900
            22  C1b C    14.0700  -25.6900
            23  C2b C    15.2600  -24.9900
            24  C2b C    16.6600  -24.9900
            25  C1b C    17.8500  -25.6900
            26  C1b C    19.0400  -24.9900
            27  C6a C    20.2300  -25.6900
            28  O6a O    21.4200  -24.9900
            29  O6a O    20.2300  -27.0900
            30  N1y N     9.8861  -23.9526
            31  C1x C    10.7895  -22.8843
            32  C1x C    10.3156  -21.5669
            33  C1x C     8.9378  -21.3186
            34  C1x C     8.0344  -22.3870
            35  C1x C     8.5083  -23.7044
            36  O1a O     8.1908  -26.5084
BOND        38
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     4   7 1 #Up
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   21  22 1
            23    5  21 1 #Up
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
            31    6  30 1 #Down
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   30  35 1
            38    2  36 1 #Down
///
ENTRY       D06281                      Drug
NAME        Vapreotide (USAN/INN)
FORMULA     C57H70N12O9S2
EXACT_MASS  1130.483
MOL_WEIGHT  1131.3707
SEQUENCE    FCYWKVCW (Disulfide bridge: 2-7)
  TYPE      Peptide
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB04
            Chemical structure group: DG00502
EFFICACY    Antineoplastic, Hemostatic (gastrointestinal tract), Somatostatin receptor agonist
TARGET      SSTR2 [HSA:6752] [KO:K04218]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     CAS: 103222-11-3
            PubChem: 47207938
            LigandBox: D06281
            NIKKAJI: J390.648E
ATOM        80
            1   C8y C    20.8600  -24.3600
            2   C8x C    20.1600  -25.5500
            3   C8x C    20.8600  -26.7400
            4   C8x C    22.2600  -26.7400
            5   C8x C    22.9600  -25.5500
            6   C8y C    22.2600  -24.3600
            7   N4x N    22.7500  -23.0300
            8   C8x C    21.6300  -22.1900
            9   C8y C    20.4400  -23.0300
            10  N1b N    13.2300  -16.0300
            11  C1y C    14.4200  -16.7300
            12  C5x C    14.4200  -18.1300
            13  O5x O    13.2300  -18.8300
            14  C5x C    22.8900  -18.8300
            15  C1y C    22.8900  -20.2300
            16  O5x O    21.7000  -18.1300
            17  N1x N    21.7000  -20.9300
            18  C5x C    20.5100  -20.2300
            19  C1y C    19.2500  -20.9300
            20  O5x O    20.5100  -18.8300
            21  N1x N    18.0600  -20.2300
            22  C5x C    16.8700  -20.9300
            23  C1y C    15.6100  -20.2300
            24  C1b C    14.4200  -20.9300
            25  N1x N    15.6100  -18.8300
            26  O5x O    16.8700  -22.3300
            27  C8y C    14.4200  -22.3300
            28  C5a C    12.0400  -16.7300
            29  C1c C    10.8500  -16.0300
            30  O5a O    12.0400  -18.1300
            31  N1a N    10.8500  -14.6300
            32  C1b C     9.6600  -16.7300
            33  C8x C    13.2300  -23.0300
            34  C8x C    13.2300  -24.3600
            35  C8y C    14.4200  -25.0600
            36  C8x C    15.6100  -24.3600
            37  C8x C    15.6100  -23.0300
            38  C1b C    19.2500  -22.3300
            39  C1b C    24.0800  -20.9300
            40  N1x N    24.0800  -18.1300
            41  C1b C    25.3400  -20.2300
            42  C1b C    26.5300  -20.9300
            43  C1b C    27.7200  -20.2300
            44  N1a N    28.9100  -20.9300
            45  C1y C    24.0800  -16.7300
            46  C5x C    22.8900  -16.0300
            47  C1c C    25.2700  -16.0300
            48  C1a C    26.5300  -16.7300
            49  C1a C    25.2700  -14.6300
            50  N1x N    21.7000  -16.7300
            51  O5x O    22.8900  -14.7000
            52  C1y C    20.5100  -16.1000
            53  C1x C    19.2500  -16.8000
            54  S3x S    18.0600  -16.1000
            55  C1x C    15.6800  -16.0300
            56  S3x S    16.8700  -16.7300
            57  C5a C    20.5100  -14.7000
            58  O5a O    21.6300  -14.0000
            59  N1b N    19.2500  -14.0000
            60  C1c C    19.2500  -12.6000
            61  C5a C    18.0600  -11.9000
            62  C1b C    20.4400  -11.9000
            63  O5a O    18.0600  -10.5700
            64  N1a N    16.8700  -12.6000
            65  C8y C     9.6600  -18.1300
            66  C8x C     8.4700  -18.8300
            67  C8x C     8.4700  -20.2300
            68  C8x C     9.6600  -20.8600
            69  C8x C    10.8500  -20.2300
            70  C8x C    10.8500  -18.8300
            71  O1a O    14.4200  -26.4600
            72  C8y C    20.4400  -10.5000
            73  C8y C    21.7700  -10.0800
            74  C8x C    22.9600  -10.7800
            75  C8x C    24.1500  -10.0100
            76  C8x C    24.1500   -8.6100
            77  C8x C    22.9600   -7.9800
            78  C8y C    21.7700   -8.6800
            79  N4x N    20.4400   -8.1900
            80  C8x C    19.6000   -9.4500
BOND        86
            1     9   1 1
            2    47  48 1
            3     1   2 1
            4    47  49 1
            5     2   3 2
            6    46  50 1
            7    10  28 1
            8    46  51 2
            9     3   4 1
            10   50  52 1
            11   28  29 1
            12   52  53 1
            13    4   5 2
            14   53  54 1
            15   28  30 2
            16   11  55 1
            17    5   6 1
            18   55  56 1
            19   54  56 1
            20   29  31 1
            21   52  57 1
            22   29  32 1
            23   57  58 2
            24   11  12 1
            25   57  59 1
            26   27  33 2
            27   59  60 1
            28   33  34 1
            29   60  61 1
            30   34  35 2
            31   60  62 1
            32   35  36 1
            33   36  37 2
            34   61  63 2
            35   37  27 1
            36   61  64 1
            37   14  15 1
            38   19  38 1
            39   38   9 1
            40   12  13 2
            41   15  39 1
            42   14  16 2
            43   12  25 1
            44   15  17 1
            45   17  18 1
            46   18  19 1
            47   18  20 2
            48   19  21 1
            49   10  11 1
            50   21  22 1
            51   22  23 1
            52   23  24 1
            53   14  40 1
            54   32  65 1
            55   23  25 1
            56   39  41 1
            57   22  26 2
            58   41  42 1
            59   24  27 1
            60   65  66 2
            61   66  67 1
            62   67  68 2
            63   68  69 1
            64   69  70 2
            65   70  65 1
            66   42  43 1
            67    6   1 2
            68   43  44 1
            69    6   7 1
            70   40  45 1
            71    7   8 1
            72   45  46 1
            73    8   9 2
            74   45  47 1
            75   35  71 1
            76   62  72 1
            77   72  73 1
            78   73  74 1
            79   74  75 2
            80   75  76 1
            81   76  77 2
            82   77  78 1
            83   78  73 2
            84   78  79 1
            85   79  80 1
            86   72  80 2
///
ENTRY       D06282                      Drug
NAME        Varenicline tartrate (JAN/USAN);
            Chantix (TN);
            Champix (TN)
FORMULA     C13H13N3. C4H6O6
EXACT_MASS  361.1274
MOL_WEIGHT  361.3493
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Therapeutic category: 7990
            ATC code: N07BA03
            Chemical structure group: DG00995
            Product (DG00995): D06282<JP/US>
EFFICACY    Smoking cessation adjunct, Selective nicotinic acetylcholine receptor modulator
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
INTERACTION  
DBLINKS     CAS: 375815-87-5
            PubChem: 47207939
            ChEBI: 84507
            LigandBox: D06282
ATOM        26
            1   C8y C     5.3200   -5.3900
            2   C1y C     4.2000   -4.4800
            3   C1x C     2.8700   -4.8300
            4   N1x N     2.2400   -6.0900
            5   C8y C     5.3200   -6.7900
            6   C1x C     2.8700   -7.3500
            7   C1y C     4.2000   -7.6300
            8   C8x C     6.5324   -7.4900
            9   C8y C     7.7449   -6.7900
            10  C8y C     7.7449   -5.3900
            11  C8x C     6.5324   -4.6900
            12  N5x N     8.9573   -7.4900
            13  C8x C    10.1697   -6.7900
            14  C8x C    10.1697   -5.3900
            15  N5x N     8.9573   -4.6900
            16  C1x C     3.5547   -6.0585
            17  O6a O    12.2731   -5.6706
            18  C6a C    13.4856   -6.3706
            19  C1c C    14.6981   -5.6706
            20  C1c C    15.9105   -6.3706
            21  C6a C    17.1231   -5.6706
            22  O6a O    18.3355   -6.3706
            23  O6a O    13.4856   -7.7705
            24  O1a O    14.6981   -4.2705
            25  O1a O    15.9105   -7.7706
            26  O6a O    17.1231   -4.2708
BOND        28
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    9  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    2  16 1
            19    7  16 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  23 2
            26   19  24 1 #Down
            27   20  25 1 #Down
            28   21  26 2
///
ENTRY       D06283                      Drug
NAME        Varespladib sodium (USAN)
FORMULA     C21H19N2O5. Na
EXACT_MASS  402.1192
MOL_WEIGHT  402.3757
REMARK      Chemical structure group: DG01394
EFFICACY    Anti-inflammatory, Secretory phospholipase A2 inhibitor
COMMENT     Treatment of sepsis
TARGET      PLA2G [HSA:26279 30814 391013 50487 5319 5320 5322 64600 81579 8399 84647] [KO:K01047]
            PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
DBLINKS     CAS: 172733-42-5
            PubChem: 47207940
            LigandBox: D06283
ATOM        29
            1   Z   Na   13.7711  -15.9831 #+
            2   C1b C    19.2005  -19.4572
            3   C8y C    20.4094  -20.1551
            4   N4y N    19.2002  -18.0640
            5   C8x C    20.4098  -21.5745
            6   C8x C    21.6263  -22.2764
            7   C8x C    22.8424  -21.5738
            8   C8x C    22.8419  -20.1543
            9   C8x C    21.6255  -19.4525
            10  C8y C    20.3258  -17.2456
            11  C8y C    19.8955  -15.9222
            12  C8y C    18.5037  -15.9226
            13  C8y C    18.0740  -17.2462
            14  C8y C    17.5637  -14.8792
            15  C8x C    16.1900  -15.1715
            16  C8x C    15.7603  -16.4953
            17  C8x C    16.7004  -17.5386
            18  C1b C    21.5242  -17.9234
            19  C1a C    22.7405  -17.2212
            20  C5a C    20.5683  -14.7295
            21  C5a C    21.9931  -14.6764
            22  N1a N    22.6804  -13.5216
            23  O5a O    19.8678  -13.5135
            24  O5a O    22.6990  -15.9689
            25  O2a O    17.9936  -13.5544
            26  C1b C    17.0265  -12.5610
            27  C6a C    15.6656  -12.9205
            28  O6a O    14.7009  -11.9494
            29  O6a O    15.2918  -14.2951 #-
BOND        30
            1     2   3 1
            2     2   4 1
            3     3   5 2
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     3   9 1
            9     4  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13    4  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   13  17 2
            19   10  18 1
            20   18  19 1
            21   11  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 2
            25   21  24 2
            26   14  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   27  29 1
///
ENTRY       D06284                      Drug
NAME        Varicella-zoster immune globulin (USP);
            Varizig (TN)
  ABBR      VariZIG
REMARK      ATC code: J06BB03
            Product: D06284<US>
EFFICACY    Immunizing agent (passive), Prophylactic (herpes zoster)
  DISEASE   Varicella [DS:H00366]
DBLINKS     PubChem: 47207941
///
ENTRY       D06285                      Drug
NAME        Vatalanib (USAN/INN)
FORMULA     C20H15ClN4
EXACT_MASS  346.0985
MOL_WEIGHT  346.8129
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      PDGFRB [HSA:5159] [KO:K05089]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 212141-54-3
            PubChem: 47207942
            ChEBI: 90620
            LigandBox: D06285
ATOM        25
            1   C8x C    20.3121  -19.0002
            2   C8x C    20.3121  -20.4008
            3   C8x C    21.5280  -21.1011
            4   C8x C    21.5280  -18.3000
            5   C8y C    22.7367  -19.0002
            6   C8y C    22.7308  -20.4008
            7   C8y C    23.9407  -21.1061
            8   N5x N    25.1566  -20.4111
            9   N5x N    25.1625  -19.0106
            10  C8y C    23.9526  -18.3053
            11  N1b N    23.9585  -16.9047
            12  C8y C    25.1746  -16.2095
            13  C8x C    26.4164  -16.9331
            14  C8x C    27.6316  -16.2380
            15  C8y C    27.6373  -14.8380
            16  C8x C    26.3954  -14.1144
            17  C8x C    25.1802  -14.8095
            18  X   Cl   28.8612  -14.1378
            19  C1b C    23.9346  -22.5400
            20  C8y C    25.1481  -23.2475
            21  C8x C    25.1421  -24.6399
            22  C8x C    26.3515  -25.3452
            23  N5x N    27.5669  -24.6504
            24  C8x C    27.5729  -23.2580
            25  C8x C    26.3635  -22.5527
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4     5   4 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10   5 1
            11    4   1 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
///
ENTRY       D06286                      Drug
NAME        Vegetable oil, hydrogenated (NF);
            Hydrogenated vegetable oil
EFFICACY    Pharmaceutic aid (tablet and capsule lubricant)
DBLINKS     CAS: 68334-28-1
            PubChem: 47207943
///
ENTRY       D06287                      Drug
NAME        Velafermin (USAN)
FORMULA     C1047H1632N306O302S5
EXACT_MASS  23484.0357
MOL_WEIGHT  23498.355
SEQUENCE    Met Ala Pro Leu Ala Glu Val Gly Gly Phe Leu Gly Gly Leu Glu Gly
            Leu Gly Gln Gln Val Gly Ser His Phe Leu Leu Pro Pro Ala Gly Glu
            Arg Pro Pro Leu Leu Gly Glu Arg Arg Ser Ala Ala Glu Arg Ser Ala
            Arg Gly Gly Pro Gly Ala Ala Gln Leu Ala His Leu His Gly Ile Leu
            Arg Arg Arg Gln Leu Tyr Cys Arg Thr Gly Phe His Leu Gln Ile Leu
            Pro Asp Gly Ser Val Gln Gly Thr Arg Gln Asp His Ser Leu Phe Gly
            Ile Leu Glu Phe Ile Ser Val Ala Val Gly Leu Val Ser Ile Arg Gly
            Val Asp Ser Gly Leu Tyr Leu Gly Met Asn Asp Lys Gly Glu Leu Tyr
            Gly Ser Glu Lys Leu Thr Ser Glu Cys Ile Phe Arg Glu Gln Phe Glu
            Glu Asn Trp Tyr Asn Thr Tyr Ser Ser Asn Ile Tyr Lys His Gly Asp
            Thr Gly Arg Arg Tyr Phe Val Ala Leu Asn Lys Asp Gly Tyr Pro Arg
            Asp Gly Ala Arg Ser Lys Arg His Gln Lys Phe Thr His Phe Leu Pro
            Arg Pro Val Asp Pro Glu Arg Val Pro Glu Leu Tyr Lys Asp Leu Leu
            Met Tyr Thr
  TYPE      Peptide
EFFICACY    Anti-inflammatory
COMMENT     Treatment and/or prevention of mucositis
DBLINKS     CAS: 697766-75-9
            PubChem: 47207944
///
ENTRY       D06288                      Drug
NAME        Velnacrine maleate (USAN);
            Mentane (TN)
FORMULA     C13H14N2O. C4H4O4
EXACT_MASS  330.1216
MOL_WEIGHT  330.3352
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
EFFICACY    Nootropic, Acetylcholinesterase inhibitor
COMMENT     Acridine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 118909-22-1
            PubChem: 47207945
            LigandBox: D06288
            NIKKAJI: J519.875E
ATOM        24
            1   C8x C     5.5300  -17.9200
            2   C8x C     5.5300  -19.3200
            3   C8x C     6.7424  -20.0200
            4   C8y C     7.9549  -19.3200
            5   C8y C     7.9549  -17.9200
            6   C8x C     6.7424  -17.2200
            7   N5x N     9.1673  -20.0200
            8   C8y C    10.3797  -19.3200
            9   C8y C    10.3797  -17.9200
            10  C8y C     9.1673  -17.2200
            11  C1x C    11.5922  -20.0200
            12  C1x C    12.8046  -19.3200
            13  C1x C    12.8046  -17.9200
            14  C1y C    11.5922  -17.2200
            15  N1a N     9.1673  -15.8200
            16  O1a O    11.5922  -15.8203
            17  C6a C    19.5485  -18.6062
            18  C2b C    18.8734  -17.4415
            19  O6a O    18.9489  -19.8464
            20  O6a O    20.8991  -18.5999
            21  C2b C    17.2565  -17.4477
            22  C6a C    16.5875  -18.6185
            23  O6a O    15.2369  -18.6185
            24  O6a O    17.2690  -19.8525
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   10  15 1
            18   14  16 1
            19   17  18 1
            20   17  19 1
            21   17  20 2
            22   18  21 2
            23   21  22 1
            24   22  23 1
            25   22  24 2
///
ENTRY       D06289                      Drug
NAME        Veradoline hydrochloride (USAN)
FORMULA     C20H26N2O2. 2HCl
EXACT_MASS  398.1528
MOL_WEIGHT  399.3545
EFFICACY    Analgesic
DBLINKS     CAS: 76448-47-0
            PubChem: 47207946
            LigandBox: D06289
ATOM        26
            1   C8y C    10.2900  -15.1900
            2   C8y C    10.2900  -13.7900
            3   C8x C    11.4800  -13.0900
            4   C8y C    12.7400  -13.7900
            5   C8y C    12.7400  -15.1900
            6   C8x C    11.4800  -15.8900
            7   C1y C    13.9300  -13.0900
            8   N1y N    15.1200  -13.7900
            9   C1x C    15.1200  -15.1900
            10  C1x C    13.9300  -15.8900
            11  O2a O     9.0747  -13.0949
            12  O2a O     9.0747  -15.8851
            13  C1a C     7.8863  -15.1923
            14  C1a C     7.8863  -13.7877
            15  C1a C    13.9300  -11.6900
            16  C1b C    16.3353  -13.0949
            17  C1b C    17.5237  -13.7877
            18  C8y C    18.7201  -13.1035
            19  C8x C    19.9013  -13.7919
            20  C8x C    21.1166  -13.0969
            21  C8y C    21.1224  -11.6969
            22  C8x C    19.9412  -11.0085
            23  C8x C    18.6559  -11.7035
            24  N1a N    22.3539  -10.9926
            25  X   Cl   21.2100  -15.5400
            26  X   Cl   21.2100  -15.5400
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 1
            15   11  14 1
            16    7  15 1
            17    8  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
BRACKET     1    19.6000  -16.3800   19.6000  -14.7000
            1    22.1200  -14.7000   22.1200  -16.3800
            1  2
  ORIGINAL  1   25
  REPEAT    1   26
///
ENTRY       D06290                      Drug
NAME        Verilopam hydrochloride (USAN)
FORMULA     C20H26N2O2. 2HCl
EXACT_MASS  398.1528
MOL_WEIGHT  399.3545
EFFICACY    Analgesic
DBLINKS     CAS: 67394-31-4
            PubChem: 47207947
            LigandBox: D06290
ATOM        26
            1   C8y C    28.7713  -19.8810
            2   C8x C    28.7713  -21.2811
            3   C8x C    29.9614  -21.9811
            4   C8y C    31.2215  -21.2811
            5   C8x C    31.2215  -19.8810
            6   C8x C    29.9614  -19.1809
            7   N1a N    32.4116  -21.9811
            8   C1b C    27.5813  -19.1809
            9   C1b C    26.3212  -19.8810
            10  N1y N    25.1311  -19.1809
            11  C1x C    22.6269  -19.1368
            12  C8y C    22.3387  -17.7227
            13  C8y C    23.2646  -16.7056
            14  C1x C    24.6733  -16.7305
            15  C1x C    23.8680  -19.7849
            16  C1x C    25.4986  -17.8723
            17  C8x C    22.8394  -15.3717
            18  C8y C    21.4715  -15.0731
            19  C8y C    20.5456  -16.0901
            20  C8x C    20.9708  -17.4241
            21  O2a O    19.1642  -15.8620
            22  C1a C    18.2759  -16.9442
            23  O2a O    21.0410  -13.7240
            24  C1a C    19.7001  -13.4313
            25  X   Cl   19.4621  -21.5608
            26  X   Cl   19.4621  -21.5608
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   4 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   13  14 1
            12   11  15 1
            13   14  16 1
            14   12  13 1
            15   15  10 1
            16   11  12 1
            17   16  10 1
            18   13  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   12  20 2
            23   19  21 1
            24   21  22 1
            25   18  23 1
            26   23  24 1
BRACKET     1    17.6400  -22.3300   17.6400  -20.5100
            1    20.3700  -20.5100   20.3700  -22.3300
            1  2
  ORIGINAL  1   25
  REPEAT    1   26
///
ENTRY       D06291                      Drug
NAME        Verofylline (USAN/INN)
FORMULA     C12H18N4O2
EXACT_MASS  250.143
MOL_WEIGHT  250.2969
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
EFFICACY    Antiasthmatic, Bronchodilator
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 66172-75-6
            PubChem: 47207948
            LigandBox: D06291
            NIKKAJI: J252.791J
ATOM        18
            1   N4y N    31.9200  -17.6400
            2   C8y C    31.9200  -19.0400
            3   N4y N    30.7300  -19.7400
            4   C8y C    29.4700  -19.0400
            5   C8y C    29.4700  -17.6400
            6   C8y C    30.7300  -16.9400
            7   N5x N    28.1400  -19.4600
            8   C8y C    27.3000  -18.3400
            9   N4x N    28.1400  -17.2200
            10  C1a C    33.1100  -16.9400
            11  O5x O    33.1100  -19.7400
            12  O5x O    30.7300  -15.5400
            13  C1a C    25.9700  -18.3400
            14  C1b C    30.7300  -21.1400
            15  C1c C    31.9200  -21.8400
            16  C1a C    33.1100  -21.1400
            17  C1b C    31.9200  -23.2400
            18  C1a C    30.7300  -23.9400
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12    2  11 2
            13    6  12 2
            14    8  13 1
            15    3  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
///
ENTRY       D06292                      Drug
NAME        Versetamide (USAN/INN)
FORMULA     C20H37N5O10
EXACT_MASS  507.254
MOL_WEIGHT  507.5353
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 129009-83-2
            PubChem: 47207949
            ChEBI: 177768
            LigandBox: D06292
ATOM        35
            1   N1b N    17.5913  -19.0598
            2   C5a C    18.8024  -18.3587
            3   C1b C    20.0135  -19.0527
            4   N1c N    21.2246  -18.3515
            5   C1b C    22.4357  -19.0455
            6   C1b C    23.6468  -18.3444
            7   N1c N    24.8579  -19.0386
            8   C1b C    26.0689  -18.3374
            9   C1b C    27.2800  -19.0314
            10  N1c N    28.4911  -18.3303
            11  C1b C    29.7022  -19.0243
            12  C5a C    30.9133  -18.3231
            13  N1b N    32.1244  -19.0173
            14  O5a O    18.7993  -16.9563
            15  O5a O    30.9103  -16.9208
            16  C1b C    24.8610  -20.4409
            17  C6a C    23.6480  -21.1446
            18  O6a O    23.6512  -22.5470
            19  O6a O    22.4321  -20.4462
            20  C1b C    21.2215  -16.9492
            21  C6a C    22.4345  -16.2453
            22  O6a O    22.4313  -14.8430
            23  O6a O    23.6504  -16.9439
            24  C1b C    28.4881  -16.9279
            25  C6a C    27.2720  -16.2295
            26  O6a O    27.2690  -14.8272
            27  O6a O    26.0592  -16.9332
            28  C1b C    33.3355  -18.3160
            29  C1b C    34.5467  -19.0172
            30  O2a O    35.7578  -18.3160
            31  C1a C    36.9689  -19.0172
            32  C1b C    16.3802  -18.3585
            33  C1b C    15.1691  -19.0597
            34  O2a O    13.9580  -18.3585
            35  C1a C    12.7469  -19.0597
BOND        34
            1    12  13 1
            2     2  14 2
            3     5   6 1
            4    12  15 2
            5     1   2 1
            6     7  16 1
            7     6   7 1
            8    16  17 1
            9    17  18 1
            10    7   8 1
            11   17  19 2
            12    2   3 1
            13    4  20 1
            14    8   9 1
            15   20  21 1
            16   21  22 1
            17    9  10 1
            18   21  23 2
            19    3   4 1
            20   13  28 1
            21   28  29 1
            22   10  24 1
            23   29  30 1
            24   10  11 1
            25   30  31 1
            26   24  25 1
            27    1  32 1
            28   25  26 1
            29   32  33 1
            30   11  12 1
            31   33  34 1
            32   25  27 2
            33   34  35 1
            34    4   5 1
///
ENTRY       D06293                      Drug
NAME        Vestipitant mesylate (USAN)
FORMULA     C23H24F7N3O. CH4SO3
EXACT_MASS  587.1689
MOL_WEIGHT  587.5506
EFFICACY    Antianxiety, Antidepressant, Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Prevention of nausea and vomiting, Used in the treatment of functional dyspepsia, irritable bowel syndrome and GERD
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 334476-64-1
            PubChem: 47207950
ATOM        39
            1   C8x C    13.0200  -13.2300
            2   C8y C    13.0200  -14.6300
            3   C8y C    14.2100  -15.3300
            4   C8x C    15.4700  -14.6300
            5   C8x C    15.4700  -13.2300
            6   C8y C    14.2100  -12.5300
            7   C1y C    14.2100  -16.7300
            8   C1x C    13.0200  -17.4300
            9   N1x N    13.0200  -18.8300
            10  C1x C    14.2100  -19.5300
            11  C1x C    15.4700  -18.8300
            12  N1y N    15.4700  -17.4300
            13  X   F    14.2100  -11.1300
            14  C1a C    11.8300  -15.3300
            15  C5a C    16.6600  -16.7300
            16  N1c N    17.9200  -17.4300
            17  C1c C    19.1100  -16.7300
            18  C8y C    20.3000  -17.4300
            19  O5a O    16.6600  -15.3300
            20  C1a C    19.1100  -15.3300
            21  C1a C    17.9200  -18.8300
            22  C8x C    20.3000  -18.8300
            23  C8y C    21.5600  -19.5300
            24  C8x C    22.7500  -18.8300
            25  C8y C    22.7500  -17.4300
            26  C8x C    21.5600  -16.7300
            27  C1d C    23.9400  -16.7300
            28  X   F    25.2000  -16.0300
            29  X   F    23.2400  -15.5400
            30  X   F    24.6400  -17.9200
            31  C1d C    21.5600  -20.9300
            32  X   F    21.5600  -22.3300
            33  X   F    22.9600  -20.9300
            34  X   F    20.1600  -20.9300
            35  S4a S    28.7700  -18.0600
            36  O1d O    30.1700  -18.0600
            37  O1d O    27.3700  -18.0600
            38  O1d O    28.7700  -16.6600
            39  C1a C    28.7700  -19.4600
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   3 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    6  13 1
            15    2  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 2
            21   17  20 1 #Down
            22   16  21 1
            23   18  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   18  26 1
            29   25  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   31  33 1
            36   31  34 1
            37   35  36 2
            38   35  37 2
            39   35  38 1
            40   35  39 1
///
ENTRY       D06294                      Drug
NAME        Miriplatin hydrate (JAN);
            Miripla (TN)
FORMULA     (C14H27O2)2. Pt. C6H14N2. H2O
EXACT_MASS  781.4932
MOL_WEIGHT  782.014
CLASS       Antineoplastic
             DG01679  Platinum compound
REMARK      Therapeutic category: 4291
            Product: D06294<JP>
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 250159-48-9
            PubChem: 47207951
            LigandBox: D06294
ATOM        42
            1   C1x C    16.7300  -17.7100
            2   C1x C    16.7300  -19.1100
            3   C1x C    17.9900  -19.8100
            4   C1y C    19.1800  -19.1100
            5   C1y C    19.1800  -17.7100
            6   C1x C    17.9900  -17.0100
            7   N1a N    20.5100  -19.5300
            8   N1a N    20.5100  -17.2900
            9   O0  O    44.7300  -18.6200
            10  Z   Pt   22.3300  -18.4800 #2+
            11  O6a O    24.7800  -17.5000 #-
            12  C6a C    24.7800  -16.1000
            13  C1b C    25.9700  -15.4000
            14  O6a O    23.5200  -15.3300
            15  C1b C    27.2300  -16.1000
            16  C1b C    28.4200  -15.4700
            17  C1b C    29.6100  -16.1700
            18  C1b C    30.8000  -15.4700
            19  C1b C    31.9900  -16.1700
            20  C1b C    33.1800  -15.4700
            21  C1b C    34.4400  -16.1700
            22  C1b C    35.6300  -15.5400
            23  C1b C    36.8200  -16.2400
            24  C1b C    38.0800  -15.5400
            25  C1b C    39.2700  -16.2400
            26  C1a C    40.4600  -15.5400
            27  O6a O    24.7800  -19.4600 #-
            28  C6a C    24.7800  -20.9300
            29  O6a O    23.5900  -21.6300
            30  C1b C    26.0400  -21.6300
            31  C1b C    27.2300  -20.9300
            32  C1b C    28.4900  -21.7000
            33  C1b C    29.6800  -21.0000
            34  C1b C    30.8700  -21.7000
            35  C1b C    32.0600  -21.0000
            36  C1b C    33.3200  -21.7700
            37  C1b C    34.5100  -21.0700
            38  C1b C    35.7000  -21.7700
            39  C1b C    36.9600  -21.0700
            40  C1b C    38.1500  -21.8400
            41  C1b C    39.4100  -21.1400
            42  C1a C    40.6000  -21.8400
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Down
            8     5   8 1 #Up
            9    11  12 1
            10   12  13 1
            11   12  14 2
            12   13  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   27  28 1
            25   28  29 2
            26   28  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   33  34 1
            31   34  35 1
            32   35  36 1
            33   36  37 1
            34   37  38 1
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
///
ENTRY       D06295                      Drug
NAME        Amidoflumet (JAN)
FORMULA     C9H7ClF3NO4S
EXACT_MASS  316.9736
MOL_WEIGHT  317.6694
EFFICACY    Scabicide
DBLINKS     CAS: 84466-05-7
            PubChem: 47207952
            LigandBox: D06295
            NIKKAJI: J1.646.060E
ATOM        19
            1   C8y C    23.0320  -15.5418
            2   C8x C    23.0320  -16.9424
            3   C8x C    24.2449  -17.6427
            4   C8y C    25.4578  -16.9424
            5   C8y C    25.4578  -15.5418
            6   C8x C    24.2449  -14.8415
            7   X   Cl   21.8191  -14.8415
            8   C7a C    26.6895  -14.8305
            9   O7a O    27.8951  -15.5265
            10  O6a O    26.6892  -13.4410
            11  C1a C    29.0779  -14.8434
            12  N1b N    26.6895  -17.6537
            13  S4a S    26.6467  -19.0429
            14  O3c O    25.4336  -19.6948
            15  C1d C    27.8569  -19.7923
            16  O3c O    25.4755  -18.3177
            17  X   F    29.0873  -19.1317
            18  X   F    27.8830  -21.2132
            19  X   F    29.0623  -20.5386
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   13  16 2
            17   15  17 1
            18   15  18 1
            19   15  19 1
///
ENTRY       D06296                      Drug
NAME        Arundic acid (JAN/INN)
FORMULA     C11H22O2
EXACT_MASS  186.162
MOL_WEIGHT  186.2912
EFFICACY    Nootropic, Neuroprotectant
COMMENT     S100B protein synthesis inhibitor [HSA:6285]
DBLINKS     CAS: 185517-21-9
            PubChem: 47207953
            LigandBox: D06296
            NIKKAJI: J977.037B
ATOM        13
            1   C1c C    27.2027  -19.8421
            2   C6a C    25.9809  -20.5475
            3   O6a O    24.7762  -19.8517
            4   O6a O    25.9808  -21.9581
            5   C1b C    28.4244  -20.5475
            6   C1b C    28.1224  -18.7723
            7   C1b C    27.6393  -17.4574
            8   C1a C    26.2339  -17.2141
            9   C1b C    29.6291  -19.8517
            10  C1b C    30.8257  -20.5425
            11  C1b C    32.0261  -19.8492
            12  C1b C    33.2248  -20.5412
            13  C1a C    34.4240  -19.8486
BOND        12
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     1   6 1 #Down
            6     6   7 1
            7     7   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
///
ENTRY       D06297                      Drug
NAME        Vicriviroc maleate (USAN)
FORMULA     C28H38F3N5O2. C4H4O4
EXACT_MASS  649.3087
MOL_WEIGHT  649.701
EFFICACY    Antiviral, CCR5 antagonist
COMMENT     Treatment of autoimmune conditions
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
DBLINKS     CAS: 599179-03-0
            PubChem: 47207954
            LigandBox: D06297
ATOM        46
            1   C8x C    23.3800  -22.4000
            2   N5x N    23.3800  -21.0000
            3   N5x N    24.5700  -23.1000
            4   C8y C    24.5700  -20.3000
            5   C8y C    25.8300  -22.4000
            6   C8y C    25.8300  -21.0000
            7   C1a C    27.0200  -23.1000
            8   C1a C    24.5700  -18.9000
            9   C5a C    27.0200  -20.3000
            10  N1y N    28.2100  -21.0000
            11  O5a O    27.0200  -18.9700
            12  C1x C    28.2100  -22.4700
            13  C1x C    29.4700  -23.1000
            14  C1z C    30.6600  -22.4000
            15  C1x C    30.6600  -21.0000
            16  C1x C    29.4000  -20.3000
            17  N1y N    31.8500  -23.1000
            18  C1x C    31.8500  -24.5700
            19  C1y C    33.1100  -25.2000
            20  N1y N    34.2300  -24.5000
            21  C1x C    34.2300  -23.1000
            22  C1x C    33.0400  -22.4000
            23  C1c C    35.4200  -25.2000
            24  C8y C    36.6100  -24.5000
            25  C8x C    37.8700  -25.2000
            26  C8x C    39.0600  -24.5000
            27  C8y C    39.0600  -23.1000
            28  C8x C    37.8000  -22.4000
            29  C8x C    36.6100  -23.1000
            30  C1d C    40.2500  -22.4000
            31  X   F    41.4400  -21.7000
            32  X   F    39.5500  -21.1400
            33  X   F    40.9500  -23.5900
            34  C1b C    35.4200  -26.6700
            35  O2a O    36.6800  -27.3700
            36  C1a C    37.8700  -26.6700
            37  C1a C    33.1100  -26.6000
            38  C1a C    31.8500  -21.7000
            39  C6a C    46.4100  -24.7800
            40  C2b C    45.7800  -23.7300
            41  O6a O    45.8500  -26.0400
            42  O6a O    47.8100  -24.7800
            43  C2b C    44.1700  -23.7300
            44  C6a C    43.4700  -24.8500
            45  O6a O    42.2100  -24.8500
            46  O6a O    44.1700  -26.0400
BOND        48
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     5   7 1
            8     4   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1
            37   23  34 1 #Down
            38   34  35 1
            39   35  36 1
            40   19  37 1 #Up
            41   14  38 1
            42   39  40 1
            43   39  41 1
            44   39  42 2
            45   40  43 2
            46   43  44 1
            47   44  45 1
            48   44  46 2
///
ENTRY       D06298                      Drug
NAME        Vidarabine (JAN);
            Vidarabine anhydrous;
            ARA-A;
            Armes (TN)
FORMULA     C10H13N5O4
EXACT_MASS  267.0968
MOL_WEIGHT  267.2413
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
             DG02840  Anti-herpesvirus agent
REMARK      Therapeutic category: 6250
            ATC code: J05AB03 S01AD06
            Chemical structure group: DG00645
            Product (DG00645): D06298<JP>
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Arabinofuranosyl derivative
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 5536-17-4
            PubChem: 47207955
            PDB-CCD: RAB
            LigandBox: D06298
            NIKKAJI: J3.415K
ATOM        19
            1   N4y N    24.4593  -17.9096
            2   C8y C    25.5947  -18.7423
            3   C1y C    23.1374  -18.3465
            4   C8x C    24.8960  -16.5880
            5   C8y C    26.7243  -17.9213
            6   N5x N    25.7286  -20.1282
            7   O2x O    22.0020  -17.5196
            8   C1y C    22.6949  -19.6798
            9   N5x N    26.2992  -16.5880
            10  C8y C    27.9995  -18.4978
            11  C8x C    27.0039  -20.6989
            12  C1y C    20.8606  -18.3465
            13  C1y C    21.2972  -19.6798
            14  O1a O    23.5218  -20.8095
            15  N5x N    28.1393  -19.8896
            16  N1a N    29.1409  -17.6768
            17  C1b C    19.5272  -17.9096
            18  O1a O    20.4762  -20.8095
            19  O1a O    18.4907  -18.8531
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       D06299                      Drug
NAME        Vidarabine phosphate (USAN)
FORMULA     C10H14N5O7P
EXACT_MASS  347.0631
MOL_WEIGHT  347.2212
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: J05AB03 S01AD06
            Chemical structure group: DG00645
            Product (DG00645): D06298<JP>
EFFICACY    Antiviral, DNA polymerase ihibitor
COMMENT     Arabinofuranosyl derivative
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 29984-33-6
            PubChem: 47207956
            PDB-CCD: A5O
            LigandBox: D06299
            NIKKAJI: J17.878K
ATOM        23
            1   N4y N    26.9105  -17.9268
            2   C8y C    27.9563  -18.6937
            3   C1y C    25.5859  -18.3451
            4   C8x C    27.3288  -16.5324
            5   C8y C    29.1415  -17.7874
            6   N5x N    28.0957  -20.0881
            7   O2x O    24.4704  -17.5085
            8   C1y C    25.1676  -19.6000
            9   N5x N    28.7929  -16.5324
            10  C8y C    30.3964  -18.3451
            11  C8x C    29.4204  -20.6458
            12  C1y C    23.3549  -18.2754
            13  C1y C    23.7732  -19.6000
            14  N5x N    30.6056  -19.8092
            15  N1a N    31.5119  -17.5085
            16  C1b C    22.0303  -17.8571
            17  O1a O    23.3549  -20.9247
            18  O2b O    20.9845  -18.8331
            19  P1b P    19.5902  -18.8331
            20  O1c O    18.1958  -18.8331
            21  O1c O    19.5902  -20.2275
            22  O1c O    19.5902  -17.3691
            23  O1a O    25.9968  -20.7511
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1
            25    8  23 1 #Up
///
ENTRY       D06300                      Drug
NAME        Vidarabine sodium phosphate (USAN)
FORMULA     C10H12N5O7P. 2Na
EXACT_MASS  391.027
MOL_WEIGHT  391.1849
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: J05AB03 S01AD06
            Chemical structure group: DG00645
            Product (DG00645): D06298<JP>
EFFICACY    Antiviral, DNA polymerase ihibitor
COMMENT     Arabinofuranosyl derivative
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 71002-10-3
            PubChem: 47207957
            LigandBox: D06300
            NIKKAJI: J19.191D
ATOM        25
            1   N4y N    26.9305  -17.8935
            2   C8y C    27.9744  -18.6590
            3   C1y C    25.6084  -18.3110
            4   C8x C    27.3481  -16.5017
            5   C8y C    29.1574  -17.7544
            6   N5x N    28.1135  -20.0508
            7   O2x O    24.4950  -17.4760
            8   C1y C    25.1909  -19.5636
            9   N5x N    28.8094  -16.5017
            10  C8y C    30.4100  -18.3110
            11  C8x C    29.4358  -20.6075
            12  C1y C    23.3815  -18.2415
            13  C1y C    23.7991  -19.5636
            14  N5x N    30.6188  -19.7724
            15  N1a N    31.5234  -17.4760
            16  C1b C    22.0594  -17.8239
            17  O1a O    23.3815  -20.8858
            18  O2b O    21.0155  -18.7981
            19  P1b P    19.6238  -18.7981
            20  O1c O    18.2320  -18.7981 #-
            21  O1c O    19.6238  -20.1899 #-
            22  O1c O    19.6238  -17.3368
            23  O1a O    26.0185  -20.7126
            24  Z   Na   19.2500  -21.4900 #+
            25  Z   Na   15.8900  -18.7600 #+
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1
            25    8  23 1 #Up
///
ENTRY       D06303                      Drug
NAME        Vincofos (USAN/INN)
FORMULA     C11H21Cl2O4P
EXACT_MASS  318.0555
MOL_WEIGHT  319.1618
EFFICACY    Anthelmintic
COMMENT     Organophosphorous compound
DBLINKS     CAS: 17196-88-2
            PubChem: 47207960
            LigandBox: D06303
            NIKKAJI: J9.078F
ATOM        18
            1   C1b C    21.2292  -17.8938
            2   C1b C    19.9727  -18.5919
            3   C1b C    22.4159  -18.5919
            4   O2b O    18.7860  -17.9636
            5   C1a C    23.6723  -17.8938
            6   P1b P    17.5993  -18.6617
            7   O2b O    16.4126  -17.9636
            8   O2b O    17.5993  -17.2656
            9   O3b O    17.5993  -20.0578
            10  C2b C    15.1562  -18.6617
            11  C2c C    13.9695  -17.9636
            12  C1a C    18.7793  -16.5845
            13  X   Cl   13.9700  -16.5903
            14  X   Cl   12.7663  -18.6518
            15  C1b C    21.2292  -17.8938
            16  C1b C    19.9727  -18.5919
            17  C1b C    21.2292  -17.8938
            18  C1b C    19.9727  -18.5919
BOND        17
            1     3   5 1
            2     4   6 1
            3     6   7 1
            4     6   8 1
            5     6   9 2
            6     7  10 1
            7    10  11 2
            8     8  12 1
            9    11  13 1
            10   11  14 1
            11    1   2 1
            12    1   3 1
            13   15  16 1
            14    2  15 1
            15   17  18 1
            16   16  17 1
            17   18   4 1
BRACKET     1    19.8800  -19.6700   19.8800  -17.5000
            1    21.6300  -17.5000   21.6300  -19.6700
            1  3
  ORIGINAL  1    1   2
  REPEAT    1   15  16  17  18
///
ENTRY       D06304                      Drug
NAME        Vindesine (USAN/INN)
FORMULA     C43H55N5O7
EXACT_MASS  753.4101
MOL_WEIGHT  753.9261
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01CA03
            Chemical structure group: DG00691
            Product (DG00691): D01769<JP>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Semisynthetic vinblastine derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 53643-48-4
            PubChem: 47207961
            LigandBox: D06304
            NIKKAJI: J24.547J
ATOM        55
            1   C1z C    22.0469  -23.5691
            2   C1y C    23.1775  -22.9024
            3   C1y C    22.0527  -24.8739
            4   C8y C    19.7971  -23.5691
            5   C1x C    21.2120  -22.4907
            6   C1z C    24.3200  -23.5634
            7   N1y N    23.1659  -21.5803
            8   C1z C    23.1891  -25.5233
            9   N1y N    20.9162  -25.5233
            10  C8y C    19.7971  -24.8739
            11  C8x C    18.6605  -22.9197
            12  C1x C    21.8730  -21.5750
            13  C1y C    24.2616  -24.8797
            14  C2x C    25.4507  -22.8908
            15  C1b C    25.4159  -24.1955
            16  C1x C    24.3141  -20.9193
            17  C5a C    24.0822  -26.7021
            18  O1a O    22.6963  -27.4253
            19  C1a C    20.9026  -26.8991
            20  C8x C    18.6605  -25.5292
            21  C8y C    17.5530  -23.5634
            22  O1a O    26.7632  -25.7276
            23  C2x C    25.4564  -21.5687
            24  C1a C    26.5291  -23.5577
            25  N1a N    24.0714  -27.9720
            26  C8y C    17.5530  -24.8739
            27  C1z C    15.1281  -21.3939
            28  O2a O    16.4397  -25.5117
            29  C8y C    14.0033  -20.6343
            30  C1x C    16.3921  -20.6576
            31  C7a C    14.7686  -22.6929
            32  C1a C    15.3265  -24.8622
            33  C8y C    14.0033  -19.2891
            34  N4x N    12.8783  -21.3070
            35  C1y C    16.3921  -19.3703
            36  O7a O    13.3307  -23.1510
            37  O6a O    15.5977  -23.7251
            38  C8y C    11.6896  -19.2891
            39  C1x C    13.2784  -18.1873
            40  C8y C    11.6896  -20.6343
            41  C1x C    15.2557  -18.7557
            42  C1x C    17.4760  -18.5527
            43  C1a C    12.4608  -24.5716
            44  C8x C    10.5473  -18.6224
            45  C1x C    14.0495  -17.2016
            46  C8x C    10.5473  -21.3070
            47  N1y N    15.2557  -17.5147
            48  C1z C    17.5171  -17.4105
            49  C8x C     9.4688  -19.2891
            50  C8x C     9.4688  -20.6343
            51  C1x C    16.3864  -16.7610
            52  C1b C    19.0248  -17.9381
            53  O1a O    18.3579  -16.1173
            54  C1a C    20.0858  -17.3003
            55  O5a O    25.3876  -26.1698
BOND        63
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   20  26 2
            26   27  21 1 #Down
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1
            32   29  33 2
            33   29  34 1
            34   30  35 1
            35   31  36 1
            36   31  37 2
            37   33  38 1
            38   33  39 1
            39   34  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1
            43   38  44 1
            44   39  45 1
            45   40  46 1
            46   47  41 1 #Down
            47   42  48 1
            48   44  49 2
            49   46  50 2
            50   47  51 1
            51   48  52 1 #Down
            52   48  53 1 #Up
            53   52  54 1
            54    7  12 1
            55    8  13 1
            56    9  10 1
            57   16  23 1
            58   21  26 1
            59   38  40 2
            60   45  47 1
            61   48  51 1
            62   49  50 1
            63   17  55 2
///
ENTRY       D06305                      Drug
NAME        Vinepidine sulfate (USAN)
FORMULA     C46H56N4O9. H2SO4
EXACT_MASS  906.3721
MOL_WEIGHT  907.0367
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid
            Vincristine derivarive
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 83200-11-7
            PubChem: 47207962
            LigandBox: D06305
ATOM        64
            1   S4a S    34.4820  -13.4100
            2   O1d O    34.4820  -12.0100
            3   O1d O    34.4820  -14.8100
            4   O1d O    33.0819  -13.4100
            5   O1d O    35.8819  -13.4100
            6   C1z C    29.6069  -19.3691
            7   C1y C    30.7375  -18.7024
            8   C1y C    29.6127  -20.6739
            9   C8y C    27.3571  -19.3691
            10  C1x C    28.7720  -18.2907
            11  C1z C    31.8800  -19.3634
            12  N1y N    30.7259  -17.3803
            13  C1z C    30.7491  -21.3233
            14  N1y N    28.4762  -21.3233
            15  C8y C    27.3571  -20.6739
            16  C8x C    26.2205  -18.7197
            17  C1x C    29.4330  -17.3750
            18  C1y C    31.8216  -20.6797
            19  C2x C    33.0107  -18.6908
            20  C1b C    32.9759  -19.9955
            21  C1x C    31.8741  -16.7193
            22  C7a C    31.6422  -22.5021
            23  O1a O    30.2563  -23.2253
            24  C4a C    28.4626  -22.6991
            25  C8x C    26.2205  -21.3292
            26  C8y C    25.1130  -19.3634
            27  O7a O    35.2332  -21.5276
            28  C2x C    33.0164  -17.3687
            29  C1a C    34.0891  -19.3577
            30  O7a O    31.6314  -23.7720
            31  C8y C    25.1130  -20.6739
            32  C1z C    22.6881  -17.1939
            33  O2a O    23.9997  -21.3117
            34  C8y C    21.5633  -16.4343
            35  C1x C    23.9521  -16.4576
            36  C7a C    22.3286  -18.4929
            37  C1a C    22.8865  -20.6622
            38  C8y C    21.5633  -15.0891
            39  N4x N    20.4383  -17.1070
            40  C1y C    23.9521  -15.1703
            41  O7a O    20.8907  -18.9510
            42  O6a O    23.1577  -19.5251
            43  C8y C    19.2496  -15.0891
            44  C1x C    20.8384  -13.9873
            45  C8y C    19.2496  -16.4343
            46  C1x C    22.8157  -14.5557
            47  C1x C    25.0360  -14.3527
            48  C1a C    20.0208  -20.3716
            49  C8x C    18.1073  -14.4224
            50  C1x C    21.6095  -13.0016
            51  C8x C    18.1073  -17.1070
            52  N1y N    22.8157  -13.3147
            53  C1y C    25.0771  -13.2105
            54  C8x C    17.0288  -15.0891
            55  C8x C    17.0288  -16.4343
            56  C1x C    23.9464  -12.5610
            57  O6a O    32.9476  -21.9698
            58  C7a C    36.4224  -20.8600
            59  C1a C    37.6349  -21.5600
            60  O6a O    36.4309  -19.4603
            61  C1a C    32.8438  -24.4720
            62  O4a O    27.2722  -23.3707
            63  C1b C    26.2799  -12.5431
            64  C1a C    27.4525  -13.2470
BOND        71
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     6   8 1
            7     6   9 1
            8     6  10 1 #Up
            9     7  11 1
            10    7  12 1
            11    8  13 1
            12    8  14 1
            13    9  15 2
            14    9  16 1
            15   10  17 1
            16   11  18 1
            17   11  19 1
            18   11  20 1 #Down
            19   12  21 1
            20   13  22 1 #Down
            21   13  23 1 #Up
            22   14  24 1
            23   15  25 1
            24   16  26 2
            25   18  27 1 #Up
            26   19  28 2
            27   20  29 1
            28   22  30 1
            29   25  31 2
            30   32  26 1 #Down
            31   31  33 1
            32   32  34 1
            33   32  35 1
            34   32  36 1 #Up
            35   33  37 1
            36   34  38 2
            37   34  39 1
            38   35  40 1
            39   36  41 1
            40   36  42 2
            41   38  43 1
            42   38  44 1
            43   39  45 1
            44   40  46 1 #Down
            45   40  47 1
            46   41  48 1
            47   43  49 1
            48   44  50 1
            49   45  51 1
            50   52  46 1 #Down
            51   47  53 1
            52   49  54 2
            53   51  55 2
            54   52  56 1
            55   12  17 1
            56   13  18 1
            57   14  15 1
            58   21  28 1
            59   26  31 1
            60   43  45 2
            61   50  52 1
            62   53  56 1
            63   54  55 1
            64   22  57 2
            65   27  58 1
            66   58  59 1
            67   58  60 2
            68   30  61 1
            69   24  62 2
            70   53  63 1 #Up
            71   63  64 1
///
ENTRY       D06306                      Drug
NAME        Vinglycinate sulfate (USAN)
FORMULA     (C48H63N5O9)2. 3H2SO4
EXACT_MASS  2000.8273
MOL_WEIGHT  2002.3193
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid
            modification of vinblastine [DR:D08675]
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 7281-31-4
            PubChem: 47207963
            LigandBox: D06306
            NIKKAJI: J244.745B
ATOM        139
            1   C8y C    18.7600  -15.8200
            2   C8y C    18.7600  -14.4900
            3   N4x N    17.6400  -16.4500
            4   C8y C    16.4500  -14.4900
            5   C8y C    16.4500  -15.8200
            6   C8x C    15.3300  -13.7900
            7   C8x C    15.3300  -16.4500
            8   C8x C    14.2100  -14.4900
            9   C8x C    14.2100  -15.8200
            10  C1z C    19.8800  -16.5900
            11  C7a C    19.5300  -17.8500
            12  O7a O    18.0600  -18.3400
            13  O6a O    20.3700  -18.9000
            14  C1a C    17.2200  -19.7400
            15  C1x C    21.2100  -15.8200
            16  C1x C    21.2100  -14.4900
            17  C1x C    19.9500  -13.7900
            18  N1y N    22.3300  -13.5100
            19  C1x C    23.6600  -13.8600
            20  C1z C    24.2900  -15.1200
            21  C1x C    23.6600  -16.3800
            22  C1y C    22.3300  -16.6600
            23  C1x C    22.8428  -15.0831
            24  C1z C    26.8100  -18.7600
            25  C1y C    27.9300  -18.0600
            26  C1y C    26.8100  -20.0200
            27  C8y C    24.5700  -18.7600
            28  C1x C    25.9700  -17.6400
            29  C1z C    29.0500  -18.7600
            30  N1y N    27.9300  -16.7300
            31  C1z C    27.9300  -20.7200
            32  N1y N    25.6900  -20.7200
            33  C8y C    24.5700  -20.0200
            34  C8x C    23.4500  -18.0600
            35  C1x C    26.6000  -16.7300
            36  C1y C    29.0500  -20.0200
            37  C2x C    30.2400  -18.0600
            38  C1b C    30.1700  -19.3900
            39  C1x C    29.0500  -16.1000
            40  C7a C    28.8400  -21.8400
            41  O1a O    27.4400  -22.6100
            42  C1a C    25.6900  -22.0500
            43  C8x C    23.4500  -20.7200
            44  C8y C    22.3300  -18.7600
            45  O7a O    32.4100  -21.3500
            46  C2x C    30.2400  -16.7300
            47  C1a C    31.2900  -18.7600
            48  O7a O    28.8400  -23.1700
            49  C8y C    22.3300  -20.0200
            50  O2a O    21.2100  -20.6500
            51  C1a C    20.0900  -20.0200
            52  O6a O    30.1700  -21.3500
            53  C1a C    30.0524  -23.8700
            54  C1b C    34.8349  -21.3500
            55  C7a C    33.6224  -20.6500
            56  O6a O    33.6224  -19.2502
            57  O1a O    25.2799  -16.1099
            58  C1b C    25.2799  -14.1301
            59  C1a C    26.6254  -14.4906
            60  N1c N    36.0660  -20.6390
            61  C1a C    37.2712  -21.3346
            62  C1a C    36.0657  -19.2501
            63  S4a S    42.6720  -18.3800
            64  O1d O    42.6720  -16.9800
            65  O1d O    42.6720  -19.7800
            66  O1d O    41.2719  -18.3800
            67  O1d O    44.0719  -18.3800
            68  C8y C    18.7600  -15.8200
            69  C8y C    18.7600  -14.4900
            70  C8y C    16.4500  -14.4900
            71  C8x C    15.3300  -13.7900
            72  C8x C    14.2100  -14.4900
            73  C8x C    14.2100  -15.8200
            74  C8x C    15.3300  -16.4500
            75  C8y C    16.4500  -15.8200
            76  N4x N    17.6400  -16.4500
            77  C1x C    19.9500  -13.7900
            78  C1x C    21.2100  -14.4900
            79  N1y N    22.3300  -13.5100
            80  C1x C    23.6600  -13.8600
            81  C1z C    24.2900  -15.1200
            82  C1x C    23.6600  -16.3800
            83  C1y C    22.3300  -16.6600
            84  C1x C    21.2100  -15.8200
            85  C1z C    19.8800  -16.5900
            86  C7a C    19.5300  -17.8500
            87  O7a O    18.0600  -18.3400
            88  C1a C    17.2200  -19.7400
            89  O6a O    20.3700  -18.9000
            90  C8y C    22.3300  -18.7600
            91  C8x C    23.4500  -18.0600
            92  C8y C    24.5700  -18.7600
            93  C1z C    26.8100  -18.7600
            94  C1y C    27.9300  -18.0600
            95  C1z C    29.0500  -18.7600
            96  C1y C    29.0500  -20.0200
            97  O7a O    32.4100  -21.3500
            98  C7a C    33.6224  -20.6500
            99  C1b C    34.8349  -21.3500
            100 N1c N    36.0660  -20.6390
            101 C1a C    37.2712  -21.3346
            102 C1a C    36.0657  -19.2501
            103 O6a O    33.6224  -19.2502
            104 C1z C    27.9300  -20.7200
            105 C1y C    26.8100  -20.0200
            106 N1y N    25.6900  -20.7200
            107 C1a C    25.6900  -22.0500
            108 C8y C    24.5700  -20.0200
            109 C8x C    23.4500  -20.7200
            110 C8y C    22.3300  -20.0200
            111 O2a O    21.2100  -20.6500
            112 C1a C    20.0900  -20.0200
            113 C7a C    28.8400  -21.8400
            114 O7a O    28.8400  -23.1700
            115 C1a C    30.0524  -23.8700
            116 O6a O    30.1700  -21.3500
            117 O1a O    27.4400  -22.6100
            118 C2x C    30.2400  -18.0600
            119 C2x C    30.2400  -16.7300
            120 C1x C    29.0500  -16.1000
            121 N1y N    27.9300  -16.7300
            122 C1x C    26.6000  -16.7300
            123 C1x C    25.9700  -17.6400
            124 C1b C    30.1700  -19.3900
            125 C1a C    31.2900  -18.7600
            126 C1x C    22.8428  -15.0831
            127 O1a O    25.2799  -16.1099
            128 C1b C    25.2799  -14.1301
            129 C1a C    26.6254  -14.4906
            130 S4a S    42.6720  -18.3800
            131 O1d O    42.6720  -16.9800
            132 O1d O    42.6720  -19.7800
            133 O1d O    41.2719  -18.3800
            134 O1d O    44.0719  -18.3800
            135 S4a S    42.6720  -18.3800
            136 O1d O    42.6720  -16.9800
            137 O1d O    42.6720  -19.7800
            138 O1d O    41.2719  -18.3800
            139 O1d O    44.0719  -18.3800
BOND        152
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     4   5 2
            10    8   9 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15    1  10 1
            16   10  15 1
            17   16  17 1
            18    2  17 1
            19   19  20 1
            20   20  21 1
            21   18  19 1
            22   15  22 1
            23   21  22 1
            24   16  18 1
            25   18  23 1
            26   22  23 1
            27   24  25 1
            28   24  26 1
            29   24  27 1
            30   24  28 1
            31   25  29 1
            32   25  30 1
            33   26  31 1
            34   26  32 1
            35   27  33 2
            36   27  34 1
            37   28  35 1
            38   29  36 1
            39   29  37 1
            40   29  38 1
            41   30  39 1
            42   31  40 1
            43   31  41 1
            44   32  42 1
            45   33  43 1
            46   34  44 2
            47   36  45 1
            48   37  46 2
            49   38  47 1
            50   40  48 1
            51   43  49 2
            52   49  50 1
            53   50  51 1
            54   30  35 1
            55   31  36 1
            56   32  33 1
            57   39  46 1
            58   44  49 1
            59   40  52 2
            60   10  44 1
            61   48  53 1
            62   54  55 1
            63   45  55 1
            64   55  56 2
            65   20  57 1
            66   20  58 1
            67   58  59 1
            68   54  60 1
            69   60  61 1
            70   60  62 1
            71   68  69 2
            72   68  76 1
            73   69  70 1
            74   76  75 1
            75   70  71 1
            76   75  74 1
            77   71  72 2
            78   74  73 2
            79   70  75 2
            80   72  73 1
            81   85  86 1
            82   86  87 1
            83   86  89 2
            84   87  88 1
            85   68  85 1
            86   85  84 1
            87   78  77 1
            88   69  77 1
            89   80  81 1
            90   81  82 1
            91   79  80 1
            92   84  83 1
            93   82  83 1
            94   78  79 1
            95   79 126 1
            96   83 126 1
            97   93  94 1
            98   93 105 1
            99   93  92 1
            100  93 123 1
            101  94  95 1
            102  94 121 1
            103 105 104 1
            104 105 106 1
            105  92 108 2
            106  92  91 1
            107 123 122 1
            108  95  96 1
            109  95 118 1
            110  95 124 1
            111 121 120 1
            112 104 113 1
            113 104 117 1
            114 106 107 1
            115 108 109 1
            116  91  90 2
            117  96  97 1
            118 118 119 2
            119 124 125 1
            120 113 114 1
            121 109 110 2
            122 110 111 1
            123 111 112 1
            124 121 122 1
            125 104  96 1
            126 106 108 1
            127 120 119 1
            128  90 110 1
            129 113 116 2
            130  85  90 1
            131 114 115 1
            132  99  98 1
            133  97  98 1
            134  98 103 2
            135  81 127 1
            136  81 128 1
            137 128 129 1
            138  99 100 1
            139 100 101 1
            140 100 102 1
            141  63  64 2
            142  63  65 2
            143  63  66 1
            144  63  67 1
            145 130 131 2
            146 130 132 2
            147 130 133 1
            148 130 134 1
            149 135 136 2
            150 135 137 2
            151 135 138 1
            152 135 139 1
BRACKET     1    14.0000  -24.5000   14.0000  -12.6700
            1    38.7800  -12.6700   38.7800  -24.5000
            1  2
  ORIGINAL  1    1   2   4   6   8   9   7   5   3  17  16  18  19  20  21  22
            1   15  10  11  12  14  13  44  34  27  24  25  29  36  45  55  54
            1   60  61  62  56  31  26  32  42  33  43  49  50  51  40  48  53
            1   52  41  37  46  39  30  35  28  38  47  23  57  58  59
  REPEAT    1   68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
            1   84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
            1  100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115
            1  116 117 118 119 120 121 122 123 124 125 126 127 128 129
            2    39.9000  -20.6500   39.9000  -15.9600
            2    45.5700  -15.9600   45.5700  -20.6500
            2  3
  ORIGINAL  2   63  64  65  66  67
  REPEAT    2  130 131 132 133 134 135 136 137 138 139
///
ENTRY       D06307                      Drug
NAME        Vinleurosine sulfate (USAN)
FORMULA     (C46H56N4O9)2. H2SO4
EXACT_MASS  1714.7768
MOL_WEIGHT  1715.995
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 54081-68-4
            PubChem: 47207964
            LigandBox: D06307
ATOM        123
            1   C1z C    18.7600  -18.0600
            2   C1y C    19.8800  -17.3600
            3   C1y C    18.7600  -19.3200
            4   C1x C    17.9200  -16.9400
            5   C1z C    21.0000  -18.0600
            6   N1y N    19.8800  -16.0300
            7   C1z C    19.8800  -20.0200
            8   N1y N    17.6400  -20.0200
            9   C8y C    16.5200  -19.3200
            10  C1x C    18.5500  -16.0300
            11  C1y C    21.0000  -19.3200
            12  C2x C    22.1900  -17.3600
            13  C1b C    22.1200  -18.6900
            14  C1x C    21.0000  -15.4000
            15  C7a C    20.7900  -21.1400
            16  O1a O    19.3900  -21.9100
            17  C1a C    17.6400  -21.3500
            18  O7a O    24.3600  -20.6500
            19  C2x C    22.1900  -16.0300
            20  C1a C    23.2400  -18.0600
            21  O7a O    20.7900  -22.4700
            22  O6a O    22.1200  -20.6500
            23  C1a C    21.9800  -23.1700
            24  C1a C    26.8100  -20.6500
            25  C7a C    25.5500  -19.9500
            26  O6a O    25.5500  -18.5500
            27  C8y C    16.5200  -18.0600
            28  C8x C    15.4000  -17.4300
            29  C8x C    15.4000  -20.0200
            30  C8y C    14.2800  -18.0600
            31  C8y C    14.2800  -19.3900
            32  C1z C    11.2000  -15.8900
            33  O2a O    13.1600  -20.0200
            34  C8y C    10.0800  -15.1200
            35  C1x C    12.4600  -15.1200
            36  C7a C    10.8500  -17.1500
            37  C1a C    12.0400  -19.3900
            38  C8y C    10.0800  -13.7200
            39  N4x N     8.9600  -15.7500
            40  C1y C    12.4600  -13.8600
            41  O7a O     9.3800  -17.6400
            42  O6a O    11.6900  -18.2000
            43  C8y C     7.7700  -13.7200
            44  C1x C     9.3100  -12.6000
            45  C8y C     7.7700  -15.1200
            46  C1x C    11.3400  -13.2300
            47  C1a C     8.5400  -19.0400
            48  C8x C     6.5800  -13.0900
            49  C1x C    10.0800  -11.6200
            50  C8x C     6.5800  -15.7500
            51  N1y N    11.3400  -11.9700
            52  C8x C     5.5300  -13.7200
            53  C8x C     5.5300  -15.1200
            54  C1x C    12.4600  -11.2000
            55  C1z C    13.5800  -11.8300
            56  C1y C    13.5800  -13.0200
            57  O2x O    14.6300  -12.3900
            58  C1b C    14.8400  -11.1300
            59  C1a C    16.0300  -11.8300
            60  S4a S    31.8220  -17.0500
            61  O1d O    31.8220  -15.6500
            62  O1d O    31.8220  -18.4500
            63  O1d O    30.4219  -17.0500
            64  O1d O    33.2219  -17.0500
            65  C1z C    18.7600  -18.0600
            66  C1y C    19.8800  -17.3600
            67  C1z C    21.0000  -18.0600
            68  C1y C    21.0000  -19.3200
            69  O7a O    24.3600  -20.6500
            70  C7a C    25.5500  -19.9500
            71  C1a C    26.8100  -20.6500
            72  O6a O    25.5500  -18.5500
            73  C1z C    19.8800  -20.0200
            74  C1y C    18.7600  -19.3200
            75  N1y N    17.6400  -20.0200
            76  C1a C    17.6400  -21.3500
            77  C8y C    16.5200  -19.3200
            78  C8x C    15.4000  -20.0200
            79  C8y C    14.2800  -19.3900
            80  O2a O    13.1600  -20.0200
            81  C1a C    12.0400  -19.3900
            82  C8y C    14.2800  -18.0600
            83  C8x C    15.4000  -17.4300
            84  C8y C    16.5200  -18.0600
            85  C1z C    11.2000  -15.8900
            86  C8y C    10.0800  -15.1200
            87  C8y C    10.0800  -13.7200
            88  C8y C     7.7700  -13.7200
            89  C8x C     6.5800  -13.0900
            90  C8x C     5.5300  -13.7200
            91  C8x C     5.5300  -15.1200
            92  C8x C     6.5800  -15.7500
            93  C8y C     7.7700  -15.1200
            94  N4x N     8.9600  -15.7500
            95  C1x C     9.3100  -12.6000
            96  C1x C    10.0800  -11.6200
            97  N1y N    11.3400  -11.9700
            98  C1x C    11.3400  -13.2300
            99  C1y C    12.4600  -13.8600
            100 C1x C    12.4600  -15.1200
            101 C1y C    13.5800  -13.0200
            102 C1z C    13.5800  -11.8300
            103 C1x C    12.4600  -11.2000
            104 O2x O    14.6300  -12.3900
            105 C1b C    14.8400  -11.1300
            106 C1a C    16.0300  -11.8300
            107 C7a C    10.8500  -17.1500
            108 O7a O     9.3800  -17.6400
            109 C1a C     8.5400  -19.0400
            110 O6a O    11.6900  -18.2000
            111 C7a C    20.7900  -21.1400
            112 O7a O    20.7900  -22.4700
            113 C1a C    21.9800  -23.1700
            114 O6a O    22.1200  -20.6500
            115 O1a O    19.3900  -21.9100
            116 C2x C    22.1900  -17.3600
            117 C2x C    22.1900  -16.0300
            118 C1x C    21.0000  -15.4000
            119 N1y N    19.8800  -16.0300
            120 C1x C    18.5500  -16.0300
            121 C1x C    17.9200  -16.9400
            122 C1b C    22.1200  -18.6900
            123 C1a C    23.2400  -18.0600
BOND        140
            1    60  61 2
            2    60  62 2
            3    60  63 1
            4    60  64 1
            5     1   2 1
            6     1   3 1
            7     1   4 1 #Up
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    3   8 1
            12    4  10 1
            13    5  11 1
            14    5  12 1
            15    5  13 1 #Down
            16    6  14 1
            17    7  15 1 #Down
            18    7  16 1 #Up
            19    8  17 1
            20   11  18 1 #Up
            21   12  19 2
            22   13  20 1
            23   15  21 1
            24    6  10 1
            25    7  11 1
            26    8   9 1
            27   14  19 1
            28   15  22 2
            29   21  23 1
            30   24  25 1
            31   18  25 1
            32   25  26 2
            33   27  28 1
            34    9  29 1
            35   28  30 2
            36   29  31 2
            37   32  30 1
            38   31  33 1
            39   32  34 1
            40   32  35 1
            41   32  36 1 #Up
            42   33  37 1
            43   34  38 2
            44   34  39 1
            45   35  40 1
            46   36  41 1
            47   36  42 2
            48   38  43 1
            49   38  44 1
            50   39  45 1
            51   40  46 1 #Down
            52   40  56 1
            53   41  47 1
            54   43  48 1
            55   44  49 1
            56   45  50 1
            57   51  46 1 #Down
            58   48  52 2
            59   50  53 2
            60   51  54 1
            61   30  31 1
            62   43  45 2
            63   49  51 1
            64   55  54 1
            65   52  53 1
            66   55  56 1
            67   55  57 1
            68   57  56 1
            69   55  58 1 #Up
            70   58  59 1
            71   27   1 1
            72   27   9 2
            73   65  66 1
            74   65  74 1
            75   65 121 1 #Up
            76   66  67 1
            77   66 119 1
            78   74  73 1
            79   74  75 1
            80  121 120 1
            81   67  68 1
            82   67 116 1
            83   67 122 1 #Down
            84  119 118 1
            85   73 111 1 #Down
            86   73 115 1 #Up
            87   75  76 1
            88   68  69 1 #Up
            89  116 117 2
            90  122 123 1
            91  111 112 1
            92  119 120 1
            93   73  68 1
            94   75  77 1
            95  118 117 1
            96  111 114 2
            97  112 113 1
            98   71  70 1
            99   69  70 1
            100  70  72 2
            101  84  83 1
            102  77  78 1
            103  83  82 2
            104  78  79 2
            105  85  82 1
            106  79  80 1
            107  85  86 1
            108  85 100 1
            109  85 107 1 #Up
            110  80  81 1
            111  86  87 2
            112  86  94 1
            113 100  99 1
            114 107 108 1
            115 107 110 2
            116  87  88 1
            117  87  95 1
            118  94  93 1
            119  99  98 1 #Down
            120  99 101 1
            121 108 109 1
            122  88  89 1
            123  95  96 1
            124  93  92 1
            125  97  98 1 #Down
            126  89  90 2
            127  92  91 2
            128  97 103 1
            129  82  79 1
            130  88  93 2
            131  96  97 1
            132 102 103 1
            133  90  91 1
            134 102 101 1
            135 102 104 1
            136 104 101 1
            137 102 105 1 #Up
            138 105 106 1
            139  84  65 1
            140  84  77 2
BRACKET     1     5.3900  -23.8000    5.3900  -10.5700
            1    28.5600  -10.5700   28.5600  -23.8000
            1  2
  ORIGINAL  1    1   2   5  11  18  27  26  28   7   3   8  17   9  31  33  35
            1   39  32  30  29  34  36  40  45  50  54  55  52  47  41  46  51
            1   53  48  42  37  58  57  56  59  60  61  62  38  43  49  44  23
            1   15  21  25  24  16  12  19  14   6  10   4  13  20  22
  REPEAT    1   68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
            1   84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
            1  100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115
            1  116 117 118 119 120 121 122 123 124 125 126 127 128 129
///
ENTRY       D06308                      Drug
NAME        Vinrosidine sulfate (USAN)
FORMULA     C46H58N4O9. xH2SO4
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 18556-44-0
            PubChem: 47207965
            LigandBox: D06308
ATOM        64
            1   C1z C    30.6481  -20.5142
            2   C1y C    31.7394  -19.8322
            3   C1y C    30.6481  -21.7419
            4   C1x C    29.8297  -19.4230
            5   C1z C    32.8306  -20.5142
            6   N1y N    31.7394  -18.5363
            7   C1z C    31.7394  -22.4239
            8   N1y N    29.5569  -22.4239
            9   C8y C    28.4657  -21.7419
            10  C1x C    30.4435  -18.5363
            11  C1y C    32.8306  -21.7419
            12  C2x C    33.9901  -19.8322
            13  C1b C    33.9219  -21.1280
            14  C1x C    32.8306  -17.9225
            15  C7a C    32.6260  -23.5151
            16  O1a O    31.2620  -24.2653
            17  C1a C    29.5569  -23.7197
            18  O7a O    36.1043  -23.0377
            19  C2x C    33.9901  -18.5363
            20  C1a C    35.0131  -20.5142
            21  O7a O    32.6260  -24.8110
            22  O6a O    33.9219  -23.0377
            23  C1a C    33.7855  -25.4930
            24  C1a C    38.4914  -23.0377
            25  C7a C    37.2638  -22.3557
            26  O6a O    37.2638  -20.9916
            27  C8y C    28.4657  -20.5142
            28  C8x C    27.3744  -19.9004
            29  C8x C    27.3744  -22.4239
            30  C8y C    26.2832  -20.5142
            31  C8y C    26.2832  -21.8101
            32  C1z C    23.2823  -18.3999
            33  O2a O    25.1920  -22.4239
            34  C8y C    22.1910  -17.6497
            35  C1x C    24.5099  -17.6497
            36  C7a C    22.9413  -19.6276
            37  C1a C    24.1007  -21.8101
            38  C8y C    22.1910  -16.2857
            39  N4x N    21.0998  -18.2635
            40  C1y C    24.5099  -16.4221
            41  O7a O    21.5090  -20.1050
            42  O6a O    23.7597  -20.6506
            43  C8y C    19.9404  -16.2857
            44  C1x C    21.4408  -15.1944
            45  C8y C    19.9404  -17.6497
            46  C1x C    23.4187  -15.8083
            47  C1a C    20.6906  -21.4691
            48  C8x C    18.7809  -15.6718
            49  C1x C    22.1910  -14.2396
            50  C8x C    18.7809  -18.2635
            51  N1y N    23.4187  -14.5806
            52  C8x C    17.7579  -16.2857
            53  C8x C    17.7579  -17.6497
            54  C1x C    24.5099  -13.8304
            55  C1z C    25.6012  -14.4442
            56  C1x C    25.6012  -15.6036
            57  O1a O    26.8288  -13.7622
            58  C1b C    26.7824  -15.1262
            59  C1a C    26.7825  -16.4901
            60  S4a S    38.1231  -16.0518
            61  O1d O    38.1231  -14.6878
            62  O1d O    38.1231  -17.4159
            63  O1d O    36.7590  -16.0518
            64  O1d O    39.4871  -16.0518
BOND        71
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    5  13 1 #Down
            12    6  14 1
            13    7  15 1 #Down
            14    7  16 1 #Up
            15    8  17 1
            16   11  18 1 #Up
            17   12  19 2
            18   13  20 1
            19   15  21 1
            20    6  10 1
            21    7  11 1
            22    8   9 1
            23   14  19 1
            24   15  22 2
            25   21  23 1
            26   24  25 1
            27   18  25 1
            28   25  26 2
            29   27  28 1
            30    9  29 1
            31   28  30 2
            32   29  31 2
            33   32  30 1
            34   31  33 1
            35   32  34 1
            36   32  35 1
            37   32  36 1 #Up
            38   33  37 1
            39   34  38 2
            40   34  39 1
            41   35  40 1
            42   36  41 1
            43   36  42 2
            44   38  43 1
            45   38  44 1
            46   39  45 1
            47   40  46 1 #Down
            48   40  56 1
            49   41  47 1
            50   43  48 1
            51   44  49 1
            52   45  50 1
            53   51  46 1 #Down
            54   48  52 2
            55   50  53 2
            56   51  54 1
            57   30  31 1
            58   43  45 2
            59   49  51 1
            60   55  54 1
            61   52  53 1
            62   55  56 1
            63   55  57 1 #Down
            64   27   1 1
            65   27   9 2
            66   55  58 1 #Up
            67   58  59 1
            68   60  61 2
            69   60  62 2
            70   60  63 1
            71   60  64 1
BRACKET     1    35.3500  -18.3400   35.3500  -14.0000
            1    40.8100  -14.0000   40.8100  -18.3400
            1  x
  ORIGINAL  1   62  63  64  65  66
  REPEAT    1 
///
ENTRY       D06309                      Drug
NAME        Vinzolidine sulfate (USAN)
FORMULA     C48H58ClN5O9. H2SO4
EXACT_MASS  981.3597
MOL_WEIGHT  982.5337
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid, semisynthetic
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 67699-41-6
            PubChem: 47207966
            LigandBox: D06309
ATOM        68
            1   C1z C    32.1579  -19.4584
            2   C1y C    33.2459  -18.7785
            3   C1y C    32.1579  -20.6823
            4   C1x C    31.3420  -18.3705
            5   C1z C    34.3338  -19.4584
            6   N1y N    33.2459  -17.4866
            7   C1z C    33.2459  -21.3623
            8   N1y N    31.0700  -21.3623
            9   C8y C    29.9821  -20.6823
            10  C1x C    31.9540  -17.4866
            11  C1y C    34.3338  -20.6823
            12  C2x C    35.4897  -18.7785
            13  C1b C    35.4217  -20.0704
            14  C1x C    34.3338  -16.8747
            15  C1a C    31.0700  -22.6542
            16  O7a O    37.5975  -21.9742
            17  C2x C    35.4897  -17.4866
            18  C1a C    36.5096  -19.4584
            19  C1a C    39.9773  -21.9742
            20  C7a C    38.7534  -21.2943
            21  O6a O    38.7534  -19.9344
            22  C8y C    29.9821  -19.4584
            23  C8x C    28.8942  -18.8465
            24  C8x C    28.8942  -21.3623
            25  C8y C    27.8063  -19.4584
            26  C8y C    27.8063  -20.7503
            27  C1z C    24.8145  -17.3506
            28  O2a O    26.7184  -21.3623
            29  C8y C    23.7266  -16.6027
            30  C1x C    26.0384  -16.6027
            31  C7a C    24.4746  -18.5745
            32  C1a C    25.6305  -20.7503
            33  C8y C    23.7266  -15.2428
            34  N4x N    22.6387  -17.2146
            35  C1y C    26.0384  -15.3788
            36  O7a O    23.0467  -19.0505
            37  O6a O    25.2905  -19.5944
            38  C8y C    21.4828  -15.2428
            39  C1x C    22.9787  -14.1549
            40  C8y C    21.4828  -16.6027
            41  C1x C    24.9505  -14.7668
            42  C1a C    22.2308  -20.4104
            43  C8x C    20.3269  -14.6308
            44  C1x C    23.7266  -13.2030
            45  C8x C    20.3269  -17.2146
            46  N1y N    24.9505  -13.5429
            47  C8x C    19.3070  -15.2428
            48  C8x C    19.3070  -16.6027
            49  C1x C    26.0384  -12.7950
            50  C1z C    27.1264  -13.4069
            51  C1x C    27.1264  -14.5628
            52  O1a O    28.3503  -12.7270
            53  C1b C    28.3040  -14.0869
            54  C1a C    28.3041  -15.4466
            55  O7x O    32.1471  -22.9115
            56  C7x C    32.5696  -24.2041
            57  N1y N    33.9295  -24.2017
            58  C5x C    34.3475  -22.9076
            59  O6a O    31.7643  -25.3166
            60  O5x O    35.6222  -22.4912
            61  C1b C    34.7373  -25.3093
            62  C1b C    36.0942  -25.3001
            63  X   Cl   36.7864  -26.4808
            64  S4a S    37.5023  -15.0777
            65  O1d O    37.5023  -13.7178
            66  O1d O    37.5023  -16.4375
            67  O1d O    36.1423  -15.0777
            68  O1d O    38.8621  -15.0777
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    5  13 1 #Down
            12    6  14 1
            13    8  15 1
            14   11  16 1 #Up
            15   12  17 2
            16   13  18 1
            17    6  10 1
            18    7  11 1
            19    8   9 1
            20   14  17 1
            21   19  20 1
            22   16  20 1
            23   20  21 2
            24   22  23 1
            25    9  24 1
            26   23  25 2
            27   24  26 2
            28   27  25 1 #Down
            29   26  28 1
            30   27  29 1
            31   27  30 1
            32   27  31 1 #Up
            33   28  32 1
            34   29  33 2
            35   29  34 1
            36   30  35 1
            37   31  36 1
            38   31  37 2
            39   33  38 1
            40   33  39 1
            41   34  40 1
            42   35  41 1 #Down
            43   35  51 1
            44   36  42 1
            45   38  43 1
            46   39  44 1
            47   40  45 1
            48   46  41 1 #Down
            49   43  47 2
            50   45  48 2
            51   46  49 1
            52   25  26 1
            53   38  40 2
            54   44  46 1
            55   50  49 1
            56   47  48 1
            57   50  51 1
            58   50  52 1 #Up
            59   22   1 1
            60   22   9 2
            61   50  53 1 #Down
            62   53  54 1
            63    7  55 1 #Up
            64   55  56 1
            65   56  57 1
            66   57  58 1
            67    7  58 1 #Down
            68   56  59 2
            69   58  60 2
            70   57  61 1
            71   61  62 1
            72   62  63 1
            73   64  65 2
            74   64  66 2
            75   64  67 1
            76   64  68 1
///
ENTRY       D06310                      Drug
NAME        Viprostol (USAN/INN)
FORMULA     C23H36O5
EXACT_MASS  392.2563
MOL_WEIGHT  392.5289
EFFICACY    Antihypertensive, Vasodilator
COMMENT     Prostaglandin derivative
DBLINKS     CAS: 73647-73-1
            PubChem: 47207967
            LigandBox: D06310
            NIKKAJI: J391.480A
ATOM        28
            1   C1y C    10.9200  -15.1200
            2   C1y C    10.9200  -16.5200
            3   C1y C     9.5900  -16.9400
            4   C1x C     8.7500  -15.8200
            5   C5x C     9.5900  -14.7000
            6   O1a O     9.1620  -18.2730
            7   O5x O     9.1620  -13.3670
            8   C2b C    12.1324  -17.9200
            9   C2b C    13.3449  -17.2200
            10  C2b C    13.3449  -14.4200
            11  C1b C    12.1324  -13.7200
            12  C1b C    14.5573  -17.9200
            13  C1d C    15.7697  -17.2200
            14  C1b C    16.9822  -17.9200
            15  C1b C    18.1946  -17.2200
            16  C1b C    19.4070  -17.9200
            17  C1a C    20.6195  -17.2200
            18  C2b C    14.7449  -14.4200
            19  C1b C    16.0583  -13.7302
            20  C1b C    17.2451  -14.4154
            21  C1b C    18.4366  -13.7272
            22  C7a C    19.6260  -14.4139
            23  O7a O    20.8162  -13.7265
            24  O6a O    19.6262  -15.8198
            25  C1a C    22.0062  -14.4135
            26  O1a O    15.7697  -15.8201
            27  C2b C    15.7697  -18.6200
            28  C2a C    16.9673  -19.3115
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     5   7 2
            8     8   9 2
            9    10  11 1
            10    9  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16    2   8 1 #Up
            17    1  11 1 #Down
            18   10  18 2
            19   19  20 1
            20   20  21 1
            21   18  19 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   13  26 1
            27   13  27 1
            28   27  28 2
///
ENTRY       D06311            Mixture   Drug
NAME        Virginiamycin (USAN/INN);
            Pristinamycin;
            Stafac (TN)
COMPONENT   Virginiamycin M1 [CPD:C11299], Virginiamycin S1 [CPD:C11269]
REMARK      ATC code: D06AX10 J01FG01
EFFICACY    Antibacterial, Food additive (veterinary)
COMMENT     Streptogramin
INTERACTION  
DBLINKS     CAS: 11006-76-1
            PubChem: 47207968
            ChEBI: 87209
            NIKKAJI: J203.507C
///
ENTRY       D06312                      Drug
NAME        Viridofulvin (USAN/INN);
            Dermastatin
EFFICACY    Antifungal
DBLINKS     CAS: 1405-00-1
            PubChem: 47207969
            NIKKAJI: J14.339A
///
ENTRY       D06313            Mixture   Drug
NAME        Viroxime (USAN)
FORMULA     C17H18N4O3S
EXACT_MASS  358.11
MOL_WEIGHT  358.4148
COMPONENT   Zinviroxime [DR:D06375], Enviroxime [DR:D04012]
EFFICACY    Antiviral
COMMENT     Unseparated synthetic mixture of Zinviroxime and Enviroxime
            Zinviroxime [DR:D06375]
            Enviroxime [DR:D04012]
DBLINKS     CAS: 63198-97-0
            PubChem: 47207970
            LigandBox: D06313
            NIKKAJI: J22.664E
///
ENTRY       D06314                      Drug
NAME        Visilizumab (USAN/INN);
            Nuvion (TN)
EFFICACY    Immunosuppressant, Anti-CD3 antibody
COMMENT     Monoclonal antibody
            Treatment of organ transplantation rejection and other T lymphocyte-mediated diseases and disorders, including autoimmune diseases
TARGET      CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
DBLINKS     CAS: 219716-33-3
            PubChem: 47207971
///
ENTRY       D06315                      Drug
NAME        Fluticasone furoate (JAN/USAN/INN);
            Veramyst (TN)
FORMULA     C27H29F3O6S
EXACT_MASS  538.1637
MOL_WEIGHT  538.5758
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1329 2290
            ATC code: D07AC17 R01AD08 R01AD12 R03BA05 R03BA09
            Chemical structure group: DG00420
            Product (DG00420): D01708<JP/US> D06315<JP/US>
            Product (mixture): D10501<JP/US> D11035<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Allergic rhinitis [DS:H01360]
            Asthma [DS:H00079]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 397864-44-7
            PubChem: 47207972
            ChEBI: 74899
            PDB-CCD: GW6
            LigandBox: D06315
ATOM        37
            1   C2x C    19.6000  -28.4200
            2   C5x C    19.6000  -29.7500
            3   C2x C    20.7900  -30.4500
            4   C2y C    21.9100  -29.7500
            5   C1z C    21.9100  -28.4200
            6   C2x C    20.7900  -27.7200
            7   C1y C    23.1000  -30.4500
            8   C1x C    24.3600  -29.7500
            9   C1y C    24.3600  -28.4200
            10  C1z C    23.1000  -27.7200
            11  C1y C    25.4100  -27.7200
            12  C1z C    25.4100  -26.3900
            13  C1x C    24.3600  -25.6900
            14  C1y C    23.1000  -26.3900
            15  C1x C    27.7200  -27.7200
            16  C1y C    27.7200  -26.3900
            17  C1z C    26.5300  -25.6900
            18  O5x O    18.4100  -30.4500
            19  C1a C    21.9100  -27.0200
            20  X   F    23.1000  -29.0500
            21  O1a O    21.9100  -25.6900
            22  C1a C    25.4100  -24.9900
            23  O7a O    27.9300  -24.7800
            24  C1a C    29.1200  -26.3900
            25  X   F    23.1000  -31.8500
            26  C5a C    26.5300  -24.2900
            27  O5a O    27.7900  -23.5900
            28  S2a S    25.2700  -23.5900
            29  C1b C    24.0800  -24.2900
            30  X   F    22.8900  -23.5900
            31  C7a C    29.1200  -24.0800
            32  C8y C    30.3100  -24.7800
            33  O6a O    29.1200  -22.6800
            34  C8x C    30.8000  -26.1100
            35  C8x C    32.2000  -26.1100
            36  C8x C    32.6200  -24.7800
            37  O2x O    31.4300  -23.9400
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   17  26 1 #Up
            30   26  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   31  32 1
            35   31  23 1
            36   31  33 2
            37   32  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   32  37 1
///
ENTRY       D06316                      Drug
NAME        Indoxacarb (JAN)
FORMULA     C22H17ClF3N3O7
EXACT_MASS  527.0707
MOL_WEIGHT  527.8345
REMARK      Same as: C18569
EFFICACY    Pesticide
COMMENT     Oxadiazine derivative
DBLINKS     CAS: 173584-44-6
            PubChem: 47207973
            ChEBI: 38630
            LigandBox: D06316
            NIKKAJI: J1.022.002E
ATOM        36
            1   C8x C    24.4424  -20.7400
            2   C8y C    24.4424  -22.1416
            3   C8x C    25.6562  -22.8423
            4   C8x C    26.8700  -22.1416
            5   C8y C    26.8700  -20.7400
            6   C8x C    25.6562  -20.0392
            7   O2a O    23.2286  -22.8423
            8   C1d C    22.0318  -22.1512
            9   X   F    20.8430  -22.8374
            10  X   F    21.3334  -20.9429
            11  X   F    22.8170  -20.9622
            12  N1c N    28.1025  -20.0282
            13  C5a C    29.3091  -20.7247
            14  O5a O    29.3095  -22.1412
            15  C7a C    28.1022  -18.6377
            16  O6a O    26.8765  -17.9303
            17  O7a O    29.3041  -17.9434
            18  C1a C    29.3385  -16.5353
            19  N1y N    30.4927  -20.0410
            20  N2x N    31.6882  -20.7310
            21  C2y C    32.9018  -20.0301
            22  C1z C    32.9017  -18.6285
            23  O2x O    31.7063  -17.9384
            24  C1x C    30.4925  -18.6394
            25  C8y C    34.2348  -20.4631
            26  C8y C    35.0586  -19.3291
            27  C1x C    34.2347  -18.1953
            28  C8x C    34.8050  -21.7435
            29  C8x C    36.1989  -21.8899
            30  C8y C    37.0227  -20.7559
            31  C8x C    36.4525  -19.4755
            32  X   Cl   38.4483  -20.9061
            33  C7a C    33.0475  -17.2416
            34  O7a O    34.3421  -16.6653
            35  O6a O    31.9206  -16.4229
            36  C1a C    35.4685  -17.4837
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 2
            15   12  15 1
            16   15  16 2
            17   15  17 1
            18   17  18 1
            19   13  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   23  24 1
            24   19  24 1
            25   22  23 1
            26   21  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   25  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   30  32 1
            36   22  33 1 #Down
            37   33  34 1
            38   33  35 2
            39   34  36 1
///
ENTRY       D06317                      Drug
NAME        Vofopitant dihydrochloride (USAN)
FORMULA     C21H23F3N6O. 2HCl
EXACT_MASS  504.1419
MOL_WEIGHT  505.364
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 168266-51-1
            PubChem: 47207974
            LigandBox: D06317
ATOM        33
            1   C1y C    18.8400  -20.1192
            2   C1x C    18.8400  -21.5217
            3   C1x C    17.6478  -22.2230
            4   C1x C    16.3855  -21.5217
            5   N1x N    16.3855  -20.1192
            6   C1y C    17.6478  -19.4179
            7   C8y C    17.6478  -18.0153
            8   N1b N    20.0322  -19.4179
            9   C1b C    21.2243  -20.1192
            10  C8y C    22.4165  -19.4179
            11  C8y C    22.4165  -18.0153
            12  C8x C    23.6788  -17.3141
            13  C8x C    24.8710  -18.0153
            14  C8y C    24.8710  -19.4179
            15  C8x C    23.6788  -20.1192
            16  O2a O    21.2243  -17.3141
            17  N4y N    26.0632  -20.1192
            18  N5x N    26.4907  -21.4550
            19  N5x N    27.8933  -21.4611
            20  N5x N    28.3325  -20.1291
            21  C8y C    27.2014  -19.2998
            22  C1d C    27.2014  -17.8972
            23  X   F    27.2014  -16.4947
            24  X   F    25.7828  -17.8974
            25  X   F    28.5876  -17.8969
            26  C1a C    21.2243  -15.9115
            27  C8x C    18.8652  -17.3126
            28  C8x C    18.8653  -15.9126
            29  C8x C    17.6529  -15.2125
            30  C8x C    16.4355  -15.9152
            31  C8x C    16.4354  -17.3152
            32  X   Cl   31.7435  -19.9789
            33  X   Cl   31.7435  -19.9789
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     1   8 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   16  26 1
            29    7  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34    7  31 1
BRACKET     1    29.9600  -20.7200   29.9600  -19.0400
            1    32.6200  -19.0400   32.6200  -20.7200
            1  2
  ORIGINAL  1   32
  REPEAT    1   33
///
ENTRY       D06318                      Drug
NAME        Volazocine (USAN)
FORMULA     C18H25N
EXACT_MASS  255.1987
MOL_WEIGHT  255.3978
EFFICACY    Analgesic
DBLINKS     CAS: 15686-68-7
            PubChem: 47207975
            LigandBox: D06318
            NIKKAJI: J10.358F
ATOM        19
            1   C1z C    16.0300  -10.8500
            2   C8y C    16.0300   -9.5200
            3   C1y C    17.2200  -11.5500
            4   C1x C    17.2200  -10.2200
            5   C8x C    14.9100   -8.8900
            6   C8y C    17.2200   -8.8900
            7   C1y C    18.3400  -10.8500
            8   C1x C    19.4600  -10.2200
            9   C8x C    14.9100   -7.5600
            10  C1x C    18.3400   -9.5900
            11  C8x C    17.2200   -7.5600
            12  N1y N    19.4600  -11.5500
            13  C8x C    16.1000   -6.9300
            14  C1b C    20.8600  -11.5500
            15  C1y C    21.5600  -12.7400
            16  C1a C    14.8400  -11.5500
            17  C1a C    17.2900  -12.9500
            18  C1x C    22.6849  -13.4767
            19  C1x C    21.5467  -14.0773
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     6  11 2
            10    7  12 1 #Up
            11    9  13 2
            12    7  10 1
            13    8  12 1
            14   11  13 1
            15   12  14 1
            16   14  15 1
            17    1  16 1 #Down
            18    3  17 1 #Down
            19    1   4 1 #Up
            20   15  18 1
            21   18  19 1
            22   19  15 1
///
ENTRY       D06319                      Drug
NAME        Volociximab (USAN)
FORMULA     C6434H9942N1706O2040S52
EXACT_MASS  145409.2142
MOL_WEIGHT  145499.3695
EFFICACY    Aging-related macular degeneration therapeutic agent, Antineoplastic, Angiogenesis inhibitor, Anti-alpha5beta1 integrin antibody
COMMENT     Monoclonal antibody
            Treatment of solid tumors and age-related macular degeneration
TARGET      ITGA5/ITGB1 [HSA:3678 3688] [KO:K06484 K05719]
DBLINKS     CAS: 558480-40-3
            PubChem: 47207976
///
ENTRY       D06320                      Drug
NAME        Vorinostat (JAN/USAN);
            Zolinza (TN)
FORMULA     C14H20N2O3
EXACT_MASS  264.1474
MOL_WEIGHT  264.3202
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 4291
            ATC code: L01XH01
            Product: D06320<JP/US>
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
  DISEASE   Cutaneous T-cell lymphoma [DS:H01463]
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 149647-78-9
            PubChem: 47207977
            ChEBI: 45716
            PDB-CCD: SHH
            LigandBox: D06320
ATOM        19
            1   C8x C    18.0545  -17.1308
            2   C8x C    18.0545  -18.5347
            3   C8x C    19.2703  -19.2367
            4   C8x C    20.4863  -18.5347
            5   C8y C    20.4863  -17.1308
            6   C8x C    19.2703  -16.4288
            7   O5a O    22.9179  -18.5347
            8   C5a C    22.9179  -17.1308
            9   N1b N    21.7021  -16.4288
            10  C1b C    24.1189  -16.4374
            11  C1b C    25.3106  -17.1252
            12  C1b C    26.5446  -16.4060
            13  C1b C    27.7538  -17.1042
            14  C1b C    28.9630  -16.4060
            15  C1b C    30.1721  -17.1042
            16  C5a C    31.3814  -16.4060
            17  N1b N    32.5905  -17.1042
            18  O1b O    33.7997  -16.4060
            19  O5a O    31.3814  -15.0101
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   16  19 2
///
ENTRY       D06321                      Drug
NAME        Votumumab (USAN);
            HumaSPECT (TN)
EFFICACY    Diagnostic
COMMENT     Monoclonal antibody
TARGET      CTAA 16.88 (complex of cytokeratin polypeptides)
DBLINKS     CAS: 148189-70-2
            PubChem: 47207978
///
ENTRY       D06322                      Drug
NAME        Water O 15 (USAN)
FORMULA     H2O
EXACT_MASS  17.0187
MOL_WEIGHT  18.0153
EFFICACY    Diagnostic aid (vascular disorders), Radioactive agent
DBLINKS     CAS: 24286-21-3
            PubChem: 47207979
            LigandBox: D06322
ATOM        1
            1   O0  O    32.4459  -17.5852
BOND        0
///
ENTRY       D06323                      Drug
NAME        Wax, emulsifying (NF)
EFFICACY    Pharmaceutic aid (emulsifying, stiffening)
DBLINKS     CAS: 322645-84-1
            PubChem: 47207980
///
ENTRY       D06324                      Drug
NAME        Wax, microcrystalline (NF);
            Microcrystalline wax
EFFICACY    Pharmaceutic aid (stiffening, tablet coating)
DBLINKS     CAS: 63231-60-7
            PubChem: 47207981
///
ENTRY       D06325                      Drug
NAME        White lotion (USP)
EFFICACY    Astringent, Protectant (topical)
DBLINKS     CAS: 8053-22-3
            PubChem: 47207982
///
ENTRY       D06326            Crude     Drug
NAME        Witch hazel (USP)
COMPONENT   Calcium oxalate [CPD:C17478], Gallotannin [CPD:C17458], Safrole [CPD:C10490], Carvacrol [CPD:C09840], Eugenol [CPD:C10453]
SOURCE      Hamamelis virginiana [TAX:4397]
EFFICACY    Astringent
DBLINKS     CAS: 68916-39-2
            PubChem: 47207983
///
ENTRY       D06327                      Drug
NAME        Xaliproden (USAN)
FORMULA     C24H22F3N
EXACT_MASS  381.1704
MOL_WEIGHT  381.4334
REMARK      ATC code: N07XX03
            Chemical structure group: DG01008
EFFICACY    Nootropic, Serotonin 5-HT1A receptor agonist
COMMENT     Potentiator of the action and endogenous synthesis of neurotrophin
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 135354-02-8
            PubChem: 47207984
            ChEBI: 48520
            LigandBox: D06327
            NIKKAJI: J570.504E
ATOM        28
            1   C8x C    17.4881  -21.4860
            2   C8x C    17.4881  -22.8903
            3   C8x C    18.7080  -23.5961
            4   C8x C    18.7080  -20.7873
            5   C8y C    19.9210  -21.4860
            6   C8y C    19.9151  -22.8903
            7   C8x C    21.1291  -23.6012
            8   C8x C    22.3492  -22.9007
            9   C8y C    22.3553  -21.4963
            10  C8x C    21.1411  -20.7926
            11  C1b C    23.5683  -20.8029
            12  C1b C    24.7823  -21.5066
            13  N1y N    26.0025  -20.8132
            14  C1x C    27.2167  -21.5169
            15  C1x C    25.9384  -19.4160
            16  C1x C    27.2214  -18.7224
            17  C2y C    28.4286  -19.4261
            18  C2x C    28.4227  -20.8234
            19  C8y C    29.6416  -18.7327
            20  C8x C    30.8421  -19.4346
            21  C8x C    32.0553  -18.7410
            22  C8x C    32.0612  -17.3438
            23  C8y C    30.8540  -16.6400
            24  C8x C    29.6410  -17.3336
            25  C1d C    30.8599  -15.2428
            26  X   F    32.2512  -15.2406
            27  X   F    29.4567  -15.2406
            28  X   F    30.8780  -13.8457
BOND        31
            1     4   1 1
            2    14  18 1
            3     5   6 1
            4    13  15 1
            5    15  16 1
            6     6   7 1
            7    16  17 1
            8     7   8 2
            9    17  18 2
            10    8   9 1
            11   17  19 1
            12    9  10 2
            13   10   5 1
            14    9  11 1
            15    1   2 2
            16   11  12 1
            17   19  20 2
            18   20  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  19 1
            23    2   3 1
            24   23  25 1
            25    3   6 2
            26   25  26 1
            27   12  13 1
            28   25  27 1
            29    5   4 2
            30   25  28 1
            31   13  14 1
///
ENTRY       D06328                      Drug
NAME        Xamoterol (USAN)
FORMULA     C16H25N3O5
EXACT_MASS  339.1794
MOL_WEIGHT  339.3868
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
REMARK      Same as: C11775
            ATC code: C01CX07
            Chemical structure group: DG00231
EFFICACY    Cardiotonic, beta1-Adrenergic receptor partial agonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 81801-12-9
            PubChem: 47207985
            ChEBI: 10055
            LigandBox: D06328
            NIKKAJI: J260.445K
ATOM        24
            1   C1b C    27.3243  -18.5092
            2   N1b N    28.5385  -17.8088
            3   C5a C    29.7468  -18.4975
            4   N1y N    30.9608  -17.8030
            5   C1x C    32.1691  -18.4975
            6   C1x C    30.9608  -16.4021
            7   C1x C    33.3831  -17.8030
            8   C1x C    32.1691  -15.6959
            9   O2x O    33.3831  -16.4021
            10  O5a O    29.7479  -19.8800
            11  C1b C    26.0811  -17.7913
            12  N1b N    24.8952  -18.4759
            13  C1b C    23.7033  -17.7874
            14  C1c C    22.5141  -18.4739
            15  C1b C    21.3239  -17.7865
            16  O1a O    22.5138  -19.8798
            17  O2a O    20.1338  -18.4734
            18  C8y C    18.9440  -17.7862
            19  C8x C    18.9441  -16.3802
            20  C8x C    17.7318  -15.6801
            21  C8y C    16.5193  -16.3800
            22  C8x C    16.5191  -17.7860
            23  C8x C    17.7315  -18.4861
            24  O1a O    15.3075  -15.6802
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    3  10 2
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
///
ENTRY       D06329                      Drug
NAME        Xamoterol fumarate (USAN)
FORMULA     (C16H25N3O5)2. C4H4O4
EXACT_MASS  794.3698
MOL_WEIGHT  794.8458
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
REMARK      ATC code: C01CX07
            Chemical structure group: DG00231
EFFICACY    Cardiotonic, beta1-Adrenergic receptor partial agonist
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 90730-93-1
            PubChem: 47207986
            LigandBox: D06329
            NIKKAJI: J2.194.310J
ATOM        56
            1   C1b C    15.7393   -8.7103
            2   N1b N    16.9582   -8.0073
            3   C5a C    18.1711   -8.6986
            4   N1y N    19.3898   -8.0014
            5   C1x C    20.6027   -8.6986
            6   C1x C    19.3898   -6.5951
            7   C1x C    21.8214   -8.0014
            8   C1x C    20.6027   -5.8862
            9   O2x O    21.8214   -6.5951
            10  O5a O    18.1722  -10.0864
            11  C1b C    14.4913   -7.9897
            12  N1b N    13.3009   -8.6769
            13  C1b C    12.1044   -7.9858
            14  C1c C    10.9106   -8.6749
            15  C1b C     9.7159   -7.9849
            16  O1a O    10.9103  -10.0862
            17  O2a O     8.5212   -8.6744
            18  C8y C     7.3268   -7.9846
            19  C8x C     7.3269   -6.5732
            20  C8x C     6.1100   -5.8704
            21  C8y C     4.8928   -6.5730
            22  C8x C     4.8926   -7.9844
            23  C8x C     6.1097   -8.6872
            24  O1a O     3.6763   -5.8705
            25  C6a C    25.6675   -6.9992
            26  C2b C    26.8786   -7.7012
            27  O6a O    24.4565   -7.7012
            28  O6a O    25.6675   -5.6011
            29  C2b C    28.0953   -6.9992
            30  C6a C    29.3063   -7.7012
            31  O6a O    30.5173   -6.9992
            32  O6a O    29.3063   -9.0993
            33  C1b C    15.7393   -8.7103
            34  N1b N    16.9582   -8.0073
            35  C5a C    18.1711   -8.6986
            36  N1y N    19.3898   -8.0014
            37  C1x C    20.6027   -8.6986
            38  C1x C    21.8214   -8.0014
            39  O2x O    21.8214   -6.5951
            40  C1x C    20.6027   -5.8862
            41  C1x C    19.3898   -6.5951
            42  O5a O    18.1722  -10.0864
            43  C1b C    14.4913   -7.9897
            44  N1b N    13.3009   -8.6769
            45  C1b C    12.1044   -7.9858
            46  C1c C    10.9106   -8.6749
            47  C1b C     9.7159   -7.9849
            48  O2a O     8.5212   -8.6744
            49  C8y C     7.3268   -7.9846
            50  C8x C     7.3269   -6.5732
            51  C8x C     6.1100   -5.8704
            52  C8y C     4.8928   -6.5730
            53  C8x C     4.8926   -7.9844
            54  C8x C     6.1097   -8.6872
            55  O1a O     3.6763   -5.8705
            56  O1a O    10.9103  -10.0862
BOND        57
            1    25  26 1
            2    25  27 1
            3    25  28 2
            4    26  29 2
            5    29  30 1
            6    30  31 1
            7    30  32 2
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    4   6 1
            13    5   7 1
            14    6   8 1
            15    7   9 1
            16    8   9 1
            17    3  10 2
            18    1  11 1
            19   11  12 1
            20   12  13 1
            21   13  14 1
            22   14  15 1
            23   14  16 1
            24   15  17 1
            25   17  18 1
            26   18  19 2
            27   19  20 1
            28   20  21 2
            29   21  22 1
            30   22  23 2
            31   18  23 1
            32   21  24 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  41 1
            38   37  38 1
            39   41  40 1
            40   38  39 1
            41   40  39 1
            42   35  42 2
            43   33  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   46  56 1
            49   47  48 1
            50   48  49 1
            51   49  50 2
            52   50  51 1
            53   51  52 2
            54   52  53 1
            55   53  54 2
            56   49  54 1
            57   52  55 1
BRACKET     1     2.1000  -10.6400    2.1000   -4.7600
            1    22.5400   -4.7600   22.5400  -10.6400
            1  2
  ORIGINAL  1    1   2   3   4   5   7   9   8   6  10  11  12  13  14  15  17
            1   18  19  20  21  22  23  24  16
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56
///
ENTRY       D06330                      Drug
NAME        Xanomeline (USAN)
FORMULA     C14H23N3OS
EXACT_MASS  281.1562
MOL_WEIGHT  281.4169
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
REMARK      Same as: C11767
            Chemical structure group: DG01300
EFFICACY    Dementia therapeutic agent, Muscarinic acetylcholine receptor agonist
COMMENT     Alzheimer's disease treatment
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM4 [HSA:1132] [KO:K04132]
INTERACTION  
DBLINKS     CAS: 131986-45-3
            PubChem: 47207987
            ChEBI: 10056
            LigandBox: D06330
            NIKKAJI: J489.337I
ATOM        19
            1   N1y N    13.2218  -16.0130
            2   C1x C    13.2218  -17.4120
            3   C1x C    14.4333  -18.1115
            4   C2x C    15.6449  -17.4120
            5   C2y C    15.6449  -16.0130
            6   C1x C    14.4333  -15.3136
            7   C1a C    12.0102  -15.3136
            8   C8y C    16.8751  -15.3026
            9   C8y C    18.0123  -16.1056
            10  N5x N    19.1238  -15.2729
            11  S2x S    18.6753  -13.9585
            12  N5x N    17.2867  -13.9789
            13  O2a O    17.9612  -17.4810
            14  C1b C    19.1587  -18.2331
            15  C1b C    20.3945  -17.5795
            16  C1b C    21.5891  -18.3302
            17  C1b C    22.8504  -17.6636
            18  C1b C    24.0654  -18.4265
            19  C1a C    25.2866  -17.7812
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
///
ENTRY       D06331                      Drug
NAME        Xanomeline tartrate (USAN)
FORMULA     C14H23N3OS. C4H6O6
EXACT_MASS  431.1726
MOL_WEIGHT  431.5038
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
REMARK      Chemical structure group: DG01300
EFFICACY    Dementia therapeutic agent, Muscarinic acetylcholine receptor agonist
COMMENT     Alzheimer's disease treatment
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM4 [HSA:1132] [KO:K04132]
INTERACTION  
DBLINKS     CAS: 152854-19-8
            PubChem: 47207988
            LigandBox: D06331
ATOM        29
            1   O6a O    19.6232  -16.3806
            2   C6a C    20.8357  -17.0806
            3   C1c C    22.0482  -16.3806
            4   C1c C    23.2606  -17.0806
            5   C6a C    24.4732  -16.3806
            6   O6a O    25.6856  -17.0806
            7   O6a O    20.8357  -18.4805
            8   O1a O    22.0482  -14.9805
            9   O1a O    23.2606  -18.4806
            10  O6a O    24.4732  -14.9808
            11  N1y N     5.0400  -16.7300
            12  C1x C     5.0400  -18.1300
            13  C1x C     6.2300  -18.8300
            14  C2x C     7.4200  -18.1300
            15  C2y C     7.4200  -16.7300
            16  C1x C     6.2300  -16.0300
            17  C1a C     3.8500  -16.0300
            18  C8y C     8.6800  -16.0300
            19  C8y C     9.8000  -16.8000
            20  N5x N    10.9200  -15.9600
            21  S2x S    10.5000  -14.7000
            22  N5x N     9.1000  -14.7000
            23  O2a O     9.8000  -18.2000
            24  C1b C    10.9900  -18.9000
            25  C1b C    12.1800  -18.2700
            26  C1b C    13.3700  -19.0400
            27  C1b C    14.6300  -18.3400
            28  C1b C    15.8900  -19.1100
            29  C1a C    17.0800  -18.4800
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Down
            9     5  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 1
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   18  22 2
            23   19  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
///
ENTRY       D06332                      Drug
NAME        Xanoxate sodium (USAN)
FORMULA     C17H13O5. Na
EXACT_MASS  320.0661
MOL_WEIGHT  320.2719
EFFICACY    Bronchodilator
DBLINKS     CAS: 41147-04-0
            PubChem: 47207989
            LigandBox: D06332
            NIKKAJI: J16.884J
ATOM        23
            1   C8y C     9.4500  -18.9000
            2   C8x C     9.4500  -20.3000
            3   C8x C    10.6624  -21.0000
            4   C8y C    11.8749  -20.3000
            5   C8y C    11.8749  -18.9000
            6   C8x C    10.6624  -18.2000
            7   O2x O    13.0873  -21.0000
            8   C8y C    14.2997  -20.3000
            9   C8y C    14.2997  -18.9000
            10  C8y C    13.0873  -18.2000
            11  C8x C    15.5122  -21.0000
            12  C8x C    16.7246  -20.3000
            13  C8y C    16.7246  -18.9000
            14  C8x C    15.5122  -18.2000
            15  O5x O    13.0873  -16.8000
            16  C6a C    17.9411  -18.1977
            17  O6a O    19.1386  -18.8892 #-
            18  O6a O    17.9411  -16.8002
            19  O2a O     8.2376  -18.2000
            20  C1c C     7.0421  -18.8904
            21  C1a C     5.8547  -18.2049
            22  C1a C     7.0420  -20.2997
            23  Z   Na   20.8600  -18.9000 #+
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   13  16 1
            19   16  17 1
            20   16  18 2
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D06333                      Drug
NAME        Xanthan gum (NF);
            Rhodigel (TN)
EFFICACY    Pharmaceutic aid (suspending)
DBLINKS     CAS: 11138-66-2
            PubChem: 47207990
            NIKKAJI: J203.712B
///
ENTRY       D06334                      Drug
NAME        Xanthinol niacinate (USAN);
            Xantinol nicotinate;
            Complamin (TN)
FORMULA     C13H21N5O4. C6H5NO2
EXACT_MASS  434.1914
MOL_WEIGHT  434.4463
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01614  Xanthine-type vasodilator
REMARK      ATC code: C04AD02
EFFICACY    Vasodilator (peripheral)
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 437-74-1
            PubChem: 47207991
            LigandBox: D06334
            NIKKAJI: J260.427B
ATOM        31
            1   C8y C    24.3600  -25.3400
            2   C8x C    23.1000  -24.6400
            3   C8x C    24.3600  -26.7400
            4   C6a C    25.5500  -24.6400
            5   C8x C    21.9100  -25.4100
            6   N5x N    23.1000  -27.5100
            7   O6a O    26.7400  -25.3400
            8   O6a O    25.5500  -23.2400
            9   C8x C    21.9100  -26.8100
            10  C8y C    17.7800  -26.6700
            11  N4y N    17.7800  -25.2000
            12  C8y C    16.5200  -24.5000
            13  C8y C    15.3300  -25.2000
            14  C8y C    15.3300  -26.6700
            15  N4y N    16.5200  -27.3700
            16  N4y N    14.0000  -24.7800
            17  C8x C    13.1600  -25.9000
            18  N5x N    14.0000  -27.0900
            19  O5x O    18.9700  -27.3700
            20  O5x O    16.5200  -23.1000
            21  C1a C    16.5200  -28.7700
            22  C1a C    18.9700  -24.5000
            23  C1b C    14.0000  -23.3800
            24  C1c C    12.7400  -22.6800
            25  C1b C    11.5500  -23.3800
            26  O1a O    12.7400  -21.2800
            27  N1c N    10.3600  -22.6800
            28  C1b C     9.1700  -23.3800
            29  C1b C     7.9800  -22.6800
            30  O1a O     6.7900  -23.3800
            31  C1a C    10.3600  -21.2800
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 2
            19   14  18 1
            20   10  19 2
            21   12  20 2
            22   15  21 1
            23   11  22 1
            24   16  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   25  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   27  31 1
///
ENTRY       D06335                      Drug
NAME        Xemilofiban hydrochloride (USAN)
FORMULA     C18H22N4O4. HCl
EXACT_MASS  394.1408
MOL_WEIGHT  394.8526
CLASS       Blood modifier agent
             DG01811  Fibrinogen receptor antagonist
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Prevention of post-recanalization reocclusion of coronary vessels, Treatment of unstable angina
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 156586-91-3
            PubChem: 47207992
            LigandBox: D06335
ATOM        27
            1   C8x C     9.1000  -11.3400
            2   C8y C     9.1000  -12.7400
            3   C8x C    10.3124  -13.4400
            4   C8x C    11.5249  -12.7400
            5   C8y C    11.5249  -11.3400
            6   C8x C    10.3124  -10.6400
            7   C2c C     7.8876  -13.4400
            8   N1b N    12.7560  -10.6290
            9   C5a C    13.9612  -11.3247
            10  N1a N     6.6921  -12.7496
            11  N2a N     7.8875  -14.8398
            12  C1b C    15.1435  -10.6419
            13  O5a O    13.9616  -12.7396
            14  C1b C    16.3375  -11.3312
            15  C5a C    17.5254  -10.6452
            16  N1b N    18.7165  -11.3329
            17  C1c C    19.9059  -10.6461
            18  C1b C    21.0962  -11.3334
            19  O5a O    17.5255   -9.2402
            20  C3b C    19.9060   -9.2402
            21  C7a C    22.2861  -10.6463
            22  O7a O    23.4762  -11.3335
            23  C3a C    19.9060   -7.8402
            24  O6a O    22.2861   -9.2402
            25  C1b C    24.6661  -10.6464
            26  C1a C    25.8562  -11.3335
            27  X   Cl   22.6800  -14.3500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    7  10 1
            11    7  11 2
            12    9  12 1
            13    9  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   15  19 2
            20   17  20 1 #Down
            21   18  21 1
            22   21  22 1
            23   20  23 3
            24   21  24 2
            25   22  25 1
            26   25  26 1
///
ENTRY       D06336                      Drug
NAME        Xenalipin (USAN)
FORMULA     C14H9F3O2
EXACT_MASS  266.0555
MOL_WEIGHT  266.2153
EFFICACY    Antihyperlipidemic
COMMENT     Hypolipidemic
DBLINKS     CAS: 84392-17-6
            PubChem: 47207993
            LigandBox: D06336
            NIKKAJI: J34.699C
ATOM        19
            1   O6a O    19.1809  -20.8905
            2   C6a C    17.9829  -20.1987
            3   C8y C    16.7930  -20.8856
            4   O6a O    17.9828  -18.7865
            5   C8y C    15.5994  -20.1962
            6   C8x C    14.3844  -20.8974
            7   C8x C    14.3842  -22.3003
            8   C8x C    15.5778  -22.9898
            9   C8x C    16.7928  -22.2885
            10  C8y C    15.5994  -18.7864
            11  C8x C    16.8342  -18.0733
            12  C8x C    16.8340  -16.6704
            13  C8y C    15.6190  -15.9692
            14  C8x C    14.3843  -16.6823
            15  C8x C    14.3844  -18.0851
            16  C1d C    15.6189  -14.5775
            17  X   F    15.6189  -13.1746
            18  X   F    14.2230  -14.5776
            19  X   F    17.0288  -14.5774
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     3   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
///
ENTRY       D06337                      Drug
NAME        Xenbucin (USAN);
            Lisol (TN)
FORMULA     C16H16O2
EXACT_MASS  240.115
MOL_WEIGHT  240.297
EFFICACY    Antihyperlipidemic
DBLINKS     CAS: 959-10-4
            PubChem: 47207994
            LigandBox: D06337
            NIKKAJI: J7.192G
ATOM        18
            1   C8x C     8.2600  -19.1100
            2   C8y C     8.2600  -20.5100
            3   C8x C     9.4724  -21.2100
            4   C8x C    10.6849  -20.5100
            5   C8y C    10.6849  -19.1100
            6   C8x C     9.4724  -18.4100
            7   C8y C    11.9160  -18.3990
            8   C8x C    13.1212  -19.0947
            9   C8x C    14.3335  -18.3946
            10  C8x C    14.3335  -16.9946
            11  C8x C    13.1283  -16.2989
            12  C8x C    11.9159  -16.9990
            13  C1c C     7.0476  -21.2100
            14  C6a C     5.8521  -20.5196
            15  C1b C     7.0475  -22.6098
            16  O6a O     4.6647  -21.2051
            17  O6a O     5.8520  -19.1103
            18  C1a C     8.2768  -23.3197
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   14  17 2
            19   15  18 1
///
ENTRY       D06338                      Drug
NAME        Xenon Xe 127 (USP);
            Xenon, isotope of mass 127;
            Xenon Xe 127 (TN)
FORMULA     Xe
EXACT_MASS  126.9052
MOL_WEIGHT  131.293
REMARK      ATC code: N01AX15 V09EX02
            Chemical structure group: DG00799
            Product (DG00799): D01901<JP> D06339<US>
EFFICACY    Diagnostic aid, Medical gases, Radioactive agent
DBLINKS     CAS: 13994-19-9
            PubChem: 47207995
ATOM        1
            1   Z   Xe   19.3900  -15.8200
BOND        0
///
ENTRY       D06339                      Drug
NAME        Xenon Xe 133 (JAN/USP/INN);
            Xenon (133Xe);
            Xenon Xe 133 (TN)
FORMULA     Xe
EXACT_MASS  132.9059
MOL_WEIGHT  131.293
REMARK      ATC code: N01AX15 V09EX03
            Chemical structure group: DG00799
            Product (DG00799): D01901<JP> D06339<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 14932-42-4
            PubChem: 47207996
ATOM        1
            1   Z   Xe   15.7500  -19.3900
BOND        0
///
ENTRY       D06340                      Drug
NAME        Xilobam (USAN)
FORMULA     C14H19N3O
EXACT_MASS  245.1528
MOL_WEIGHT  245.3202
EFFICACY    Muscle relaxant
DBLINKS     CAS: 50528-97-7
            PubChem: 47207997
            LigandBox: D06340
            NIKKAJI: J10.483C
ATOM        18
            1   C8x C    13.8600  -16.1700
            2   C8x C    13.8600  -17.6400
            3   C8x C    15.0500  -18.3400
            4   C8y C    16.3100  -17.6400
            5   C8y C    16.3100  -16.1700
            6   C8y C    15.0500  -15.4700
            7   C1a C    15.0500  -14.0700
            8   N1b N    17.5000  -15.4700
            9   C1a C    17.5000  -18.3400
            10  C5a C    18.6900  -16.1700
            11  N2b N    19.8800  -15.4700
            12  O5a O    18.6900  -17.6400
            13  C2y C    21.1400  -16.1700
            14  C1x C    22.4247  -15.7262
            15  C1x C    23.2804  -16.8342
            16  C1x C    22.4538  -17.9856
            17  N1y N    21.1231  -17.5452
            18  C1a C    19.9829  -18.3581
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
            19   17  18 1
///
ENTRY       D06341                      Drug
NAME        Xipamide (USAN)
FORMULA     C15H15ClN2O4S
EXACT_MASS  354.0441
MOL_WEIGHT  354.8086
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA10
EFFICACY    Antihypertensive, Diuretic
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 14293-44-8
            PubChem: 47207998
            LigandBox: D06341
            NIKKAJI: J8.494H
ATOM        23
            1   C8x C     8.1900  -20.9300
            2   C8x C     8.1900  -22.3300
            3   C8y C     9.4024  -23.0300
            4   C8y C    10.6149  -22.3300
            5   C8y C    10.6149  -20.9300
            6   C8x C     9.4024  -20.2300
            7   N1b N    11.8460  -23.0410
            8   C5a C    13.0512  -22.3453
            9   C8y C    14.2335  -23.0281
            10  O5a O    13.0516  -20.9304
            11  C1a C     9.4024  -24.4298
            12  C1a C    11.8460  -20.2190
            13  C8y C    14.2334  -24.4298
            14  C8x C    15.4458  -25.1299
            15  C8y C    16.6583  -24.4300
            16  C8y C    16.6584  -23.0283
            17  C8x C    15.4460  -22.3282
            18  S4a S    17.8714  -22.3282
            19  O1a O    13.0034  -25.1400
            20  X   Cl   17.8719  -25.1309
            21  N1a N    19.0838  -21.6282
            22  O3c O    17.1714  -21.1157
            23  O3c O    18.5714  -23.5406
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    3  11 1
            12    5  12 1
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    9  17 1
            19   16  18 1
            20   13  19 1
            21   15  20 1
            22   18  21 1
            23   18  22 2
            24   18  23 2
///
ENTRY       D06342                      Drug
NAME        Xorphanol mesylate (USAN)
FORMULA     C23H31NO. CH4SO3
EXACT_MASS  433.2287
MOL_WEIGHT  433.604
EFFICACY    Analgesic, Opioid receptor agonist
TARGET      OPRD1 [HSA:4985] [KO:K04213]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 77287-90-2
            PubChem: 47207999
            LigandBox: D06342
ATOM        30
            1   C1z C    19.5201  -20.2859
            2   C1y C    20.6827  -20.9661
            3   C8y C    19.5201  -18.9315
            4   C1x C    20.8047  -19.4140
            5   C1x C    18.3400  -20.9486
            6   C1y C    21.9387  -20.2336
            7   C1y C    20.6827  -22.3149
            8   C8y C    20.6886  -18.2572
            9   C8x C    18.3341  -18.2572
            10  C1x C    23.0487  -19.4081
            11  C2y C    18.3283  -22.3032
            12  N1y N    23.0487  -20.8905
            13  C1x C    21.9326  -18.9432
            14  C1x C    19.5025  -22.9776
            15  C8x C    20.6886  -16.9025
            16  C8y C    18.3341  -16.9025
            17  C1b C    24.3974  -20.8905
            18  C8x C    19.5258  -16.2225
            19  O1a O    17.1656  -16.2225
            20  C1y C    25.0775  -22.0648
            21  C1x C    24.7288  -23.3729
            22  C1x C    26.3973  -22.4077
            23  C1x C    26.0426  -23.7157
            24  C1a C    21.8791  -23.0156
            25  C2a C    17.1094  -23.0017
            26  O1d O    28.6718  -17.7224
            27  S4a S    28.6718  -19.1180
            28  C1a C    27.2764  -19.1180
            29  O1d O    30.0676  -19.1180
            30  O1d O    28.6718  -20.5135
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   12  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23    8  13 1
            24   12  10 1
            25   11  14 1
            26   16  18 1
            27   22  23 1
            28    7  24 1 #Up
            29   11  25 2
            30   26  27 2
            31   27  28 1
            32   27  29 1
            33   27  30 2
///
ENTRY       D06343                      Drug
NAME        Xylamidine tosylate (USAN);
            Xylamidine tosylate hydrate
FORMULA     (C19H24N2O2)2. (C7H8O3S)2. H2O
EXACT_MASS  986.417
MOL_WEIGHT  987.2306
EFFICACY    Serotonin receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
DBLINKS     PubChem: 47208000
            LigandBox: D06343
ATOM        69
            1   O0  O    30.0844  -16.8478
            2   C8x C    37.3800  -14.0000
            3   C8x C    37.3800  -15.4000
            4   C8y C    38.5700  -16.1000
            5   C8x C    39.8300  -15.4000
            6   C8x C    39.8300  -14.0000
            7   C8y C    38.5700  -13.3000
            8   C1a C    38.5700  -17.5000
            9   S4a S    38.5700  -11.9000
            10  O1d O    38.5700  -10.5000
            11  O1d O    37.1700  -11.9000
            12  O1d O    39.9700  -11.9000
            13  C8x C    19.0400  -14.8400
            14  C8y C    19.0400  -13.4400
            15  C8x C    20.2300  -12.6700
            16  C8y C    21.4900  -13.4400
            17  C8x C    21.4900  -14.8400
            18  C8x C    20.2300  -15.5400
            19  O2a O    17.8500  -12.6700
            20  C1a C    16.6600  -13.4400
            21  O2a O    22.6800  -12.6700
            22  C1c C    23.8700  -13.4400
            23  C1b C    25.0600  -12.6700
            24  C1a C    23.8700  -14.8400
            25  N1b N    26.3200  -13.3700
            26  C2c C    27.5100  -12.6700
            27  C1b C    28.7000  -13.3700
            28  N2a N    27.5100  -11.2700
            29  C8y C    29.8900  -12.6700
            30  C8x C    31.0800  -13.3700
            31  C8y C    32.3400  -12.6700
            32  C8x C    32.3400  -11.2700
            33  C8x C    31.0800  -10.5700
            34  C8x C    29.8900  -11.2700
            35  C1a C    33.5300  -13.3700
            36  C8x C    37.3800  -14.0000
            37  C8x C    37.3800  -15.4000
            38  C8y C    38.5700  -16.1000
            39  C8x C    39.8300  -15.4000
            40  C8x C    39.8300  -14.0000
            41  C8y C    38.5700  -13.3000
            42  S4a S    38.5700  -11.9000
            43  O1d O    38.5700  -10.5000
            44  O1d O    37.1700  -11.9000
            45  O1d O    39.9700  -11.9000
            46  C1a C    38.5700  -17.5000
            47  C8x C    19.0400  -14.8400
            48  C8y C    19.0400  -13.4400
            49  C8x C    20.2300  -12.6700
            50  C8y C    21.4900  -13.4400
            51  C8x C    21.4900  -14.8400
            52  C8x C    20.2300  -15.5400
            53  O2a O    22.6800  -12.6700
            54  C1c C    23.8700  -13.4400
            55  C1b C    25.0600  -12.6700
            56  N1b N    26.3200  -13.3700
            57  C2c C    27.5100  -12.6700
            58  C1b C    28.7000  -13.3700
            59  C8y C    29.8900  -12.6700
            60  C8x C    31.0800  -13.3700
            61  C8y C    32.3400  -12.6700
            62  C8x C    32.3400  -11.2700
            63  C8x C    31.0800  -10.5700
            64  C8x C    29.8900  -11.2700
            65  C1a C    33.5300  -13.3700
            66  N2a N    27.5100  -11.2700
            67  C1a C    23.8700  -14.8400
            68  O2a O    17.8500  -12.6700
            69  C1a C    16.6600  -13.4400
BOND        70
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    9  11 2
            11    9  12 2
            12   36  37 2
            13   37  38 1
            14   38  39 2
            15   39  40 1
            16   40  41 2
            17   36  41 1
            18   38  46 1
            19   41  42 1
            20   42  43 1
            21   42  44 2
            22   42  45 2
            23   13  14 2
            24   14  15 1
            25   15  16 2
            26   16  17 1
            27   17  18 2
            28   13  18 1
            29   14  19 1
            30   19  20 1
            31   16  21 1
            32   21  22 1
            33   22  23 1
            34   22  24 1
            35   23  25 1
            36   25  26 1
            37   26  27 1
            38   26  28 2
            39   27  29 1
            40   29  30 2
            41   30  31 1
            42   31  32 2
            43   32  33 1
            44   33  34 2
            45   29  34 1
            46   31  35 1
            47   47  48 2
            48   48  49 1
            49   49  50 2
            50   50  51 1
            51   51  52 2
            52   47  52 1
            53   48  68 1
            54   68  69 1
            55   50  53 1
            56   53  54 1
            57   54  55 1
            58   54  67 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   57  66 2
            63   58  59 1
            64   59  60 2
            65   60  61 1
            66   61  62 2
            67   62  63 1
            68   63  64 2
            69   59  64 1
            70   61  65 1
BRACKET     1    36.6800  -17.9900   36.6800   -9.9400
            1    40.3900   -9.9400   40.3900  -17.9900
            1  2
  ORIGINAL  1    2   3   4   5   6   7   9  10  11  12   8
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46
            2    15.1900  -15.6800   15.1900  -10.0800
            2    34.8600  -10.0800   34.8600  -15.6800
            2  2
  ORIGINAL  2   13  14  15  16  17  18  21  22  23  25  26  27  29  30  31  32
            2   33  34  35  28  24  19  20
  REPEAT    2   47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62
            2   63  64  65  66  67  68  69
///
ENTRY       D06344                      Drug
NAME        Xylazine hydrochloride (USP);
            Rompun (TN)
FORMULA     C12H16N2S. HCl
EXACT_MASS  256.0801
MOL_WEIGHT  256.7948
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01321
EFFICACY    Analgesic, Muscle relaxant (veterinary), alpha2-Adrenergic receptor agonist
COMMENT     veterinary medicine
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 23076-35-9
            PubChem: 47208001
            ChEBI: 149566
            LigandBox: D06344
            NIKKAJI: J244.012A
ATOM        16
            1   C8x C    12.8100  -14.0000
            2   C8x C    12.8100  -15.4000
            3   C8y C    14.0224  -16.1000
            4   C8y C    15.2349  -15.4000
            5   C8y C    15.2349  -14.0000
            6   C8x C    14.0224  -13.3000
            7   N1b N    16.4660  -16.1110
            8   C1a C    16.4660  -13.2890
            9   C1a C    14.0224  -17.4998
            10  C2y C    17.6712  -15.4153
            11  N2x N    18.8535  -16.0981
            12  C1x C    20.0660  -15.3983
            13  C1x C    20.0662  -13.9983
            14  C1x C    18.8838  -13.3155
            15  S2x S    17.6713  -14.0153
            16  X   Cl   22.5400  -14.9800
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     3   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
///
ENTRY       D06346                      Drug
NAME        Xylose (USP);
            D-Xylose;
            Xylo-Pfan (TN)
FORMULA     C5H10O5
EXACT_MASS  150.0528
MOL_WEIGHT  150.1299
REMARK      Same as: C00181
EFFICACY    Diagnostic aid (intestinal function determination)
DBLINKS     CAS: 58-86-6
            PubChem: 47208003
            ChEBI: 53455
            PDB-CCD: XYP XYS
            LigandBox: D06346
            NIKKAJI: J2.806A
ATOM        10
            1   C1y C    24.8846  -19.3858
            2   C1y C    26.0999  -18.6904
            3   C1y C    23.6692  -18.6904
            4   O1a O    24.8846  -20.7879
            5   C1y C    26.0999  -17.2941
            6   O1a O    27.3153  -19.3858
            7   C1x C    23.6692  -17.2941
            8   O1a O    22.4598  -19.3858
            9   O2x O    24.8846  -16.5929
            10  O1a O    27.3153  -16.5929
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1
///
ENTRY       D06347                      Drug
NAME        Yellow fever vaccine (USP);
            YF-Vax (TN)
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BL01
            Product: D06347<JP>
EFFICACY    Active immunization (yellow fever)
  DISEASE   Yellow fever [DS:H00384]
INTERACTION  
DBLINKS     PubChem: 47208004
///
ENTRY       D06348                      Drug
NAME        Yttrium Y 90 epratuzumab (USAN);
            LymphoCide (TN)
EFFICACY    Antineoplastic, Radioactive agent, Anti-CD22 antibody
COMMENT     Monoclonal antibody
            Radioimmunotherapy (RAIT) for non-Hodgkin's B-cell lymphoma
TARGET      CD22 (SIGLEC2) [HSA:933] [KO:K06467]
DBLINKS     CAS: 501423-23-0
            PubChem: 47208005
///
ENTRY       D06349                      Drug
NAME        Yttrium Y 90 epratuzumab tetraxetan (USAN)
EFFICACY    Antineoplastic, Radioactive agent, Anti-CD22 antibody
COMMENT     Antibody-drug conjugate
            Radioimmunotherapy (RAIT) for non-Hodgkin's B-cell lymphoma
TARGET      CD22 (SIGLEC2) [HSA:933] [KO:K06467]
DBLINKS     CAS: 501423-25-2
            PubChem: 47208006
///
ENTRY       D06350                      Drug
NAME        Yttrium Y 90 labetuzumab (USAN);
            CES-Cide (TN)
EFFICACY    Antineoplastic, Radioactive agent, Anti-CEA antibody
COMMENT     Monoclonal antibody
            Radioimmunotherapy (RAIT) of CEA-expressing tumors for use in the treatment of colorectal cancer
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
DBLINKS     CAS: 501423-27-4
            PubChem: 47208007
///
ENTRY       D06351                      Drug
NAME        Yttrium Y 90 labetuzumab tetraxetan (USAN)
EFFICACY    Antineoplastic, Radioactive agent, Anti-CEA antibody
COMMENT     Antibody-drug conjugate
            Radioimmunotherapy (RAIT) for CEA-expressing tumors in colorectal, pancreatic, lung, breast, ovarian, and medullary thyroid cancer
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
DBLINKS     CAS: 501423-30-9
            PubChem: 47208008
///
ENTRY       D06352                      Drug
NAME        Yttrium Y 90 tacatuzumab (USAN);
            AFP-Cide (TN)
FORMULA     C6470H9971N1712O2007S42Y
EXACT_MASS  145195.8126
MOL_WEIGHT  145285.3008
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 476413-07-7
            PubChem: 47208009
///
ENTRY       D06353                      Drug
NAME        Zacopride hydrochloride (USAN)
FORMULA     C15H20ClN3O2. HCl. H2O
EXACT_MASS  363.1116
MOL_WEIGHT  364.2674
CLASS       Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
EFFICACY    Anti-emetic, Prokinetic, Serotonin receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 99617-34-2
            PubChem: 47208010
            LigandBox: D06353
ATOM        23
            1   X   Cl   21.5600  -15.8900
            2   O0  O    22.0500  -17.9200
            3   C8y C    13.7200  -19.3200
            4   C5a C    14.9100  -20.0200
            5   N1b N    16.1000  -19.3200
            6   O5a O    14.9100  -21.4200
            7   C1y C    17.2900  -20.0200
            8   C8y C    13.7200  -17.9200
            9   C8x C    12.5300  -17.2200
            10  C8y C    11.3400  -17.9200
            11  C8y C    11.3400  -19.3200
            12  C8x C    12.5300  -20.0200
            13  O2a O    14.9100  -17.2200
            14  C1a C    14.9100  -15.8200
            15  N1a N    10.1500  -17.2200
            16  X   Cl   10.1500  -20.0200
            17  C1x C    17.9200  -21.0700
            18  N1y N    19.3900  -20.3700
            19  C1x C    19.4600  -18.9700
            20  C1x C    20.9300  -21.1400
            21  C1y C    18.6900  -19.1800
            22  C1x C    18.6900  -18.2000
            23  C1x C    20.3000  -19.8800
BOND        23
            1     3   4 1
            2     4   5 1
            3     4   6 2
            4     5   7 1
            5     3   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10    3  12 1
            11    8  13 1
            12   13  14 1
            13   10  15 1
            14   11  16 1
            15   17  18 1
            16   17   7 1
            17   18  19 1
            18   18  20 1
            19   19  22 1
            20   20  23 1
            21   21  22 1
            22   21  23 1
            23   21   7 1
///
ENTRY       D06354                      Drug
NAME        Zalospirone hydrochloride (USAN)
FORMULA     C24H29N5O2. HCl
EXACT_MASS  455.2088
MOL_WEIGHT  455.9803
EFFICACY    Antianxiety, Serotonin 5-HT1A receptor agonist
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 114374-97-9
            PubChem: 47208011
            LigandBox: D06354
ATOM        32
            1   C8x C     6.0900  -19.0400
            2   C8x C     6.0900  -20.4400
            3   C8x C     7.3024  -21.1400
            4   N5x N     8.5149  -20.4400
            5   C8y C     8.5149  -19.0400
            6   N5x N     7.3024  -18.3400
            7   N1y N     9.7460  -18.3290
            8   C1x C    10.9512  -19.0247
            9   C1x C    12.1635  -18.3246
            10  N1y N    12.1635  -16.9246
            11  C1x C    10.9583  -16.2289
            12  C1x C     9.7459  -16.9290
            13  C1b C    13.3814  -16.2212
            14  C1b C    14.5934  -16.9207
            15  C1b C    15.7723  -16.2398
            16  C1b C    16.9681  -16.9302
            17  N1y N    18.1551  -16.2447
            18  C5x C    18.9935  -17.3631
            19  C1y C    20.3191  -16.9127
            20  C1y C    20.3003  -15.5128
            21  C5x C    18.9631  -15.0981
            22  C1y C    21.5408  -17.5963
            23  C1y C    22.7437  -16.8801
            24  C1y C    22.7249  -15.4802
            25  C1y C    21.5032  -14.7966
            26  C2x C    24.1436  -16.8613
            27  C2x C    24.1248  -15.4614
            28  O5x O    18.5194  -13.7945
            29  O5x O    18.5788  -18.7042
            30  C2x C    22.2032  -16.0090
            31  C2x C    20.8408  -16.3839
            32  X   Cl   21.0700  -21.7000
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   17  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 2
            31   24  27 1
            32   21  28 2
            33   18  29 2
            34   31  30 2
            35   25  30 1 #Down
            36   22  31 1 #Down
///
ENTRY       D06355                      Drug
NAME        Zaltidine hydrochloride (USAN)
FORMULA     C8H10N6S. 2HCl
EXACT_MASS  294.0221
MOL_WEIGHT  295.1921
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 90274-23-0
            PubChem: 47208012
            LigandBox: D06355
ATOM        17
            1   C8y C    29.8356  -17.0621
            2   C8x C    29.8062  -15.6792
            3   N5x N    31.1947  -17.4825
            4   S2x S    31.1891  -15.2470
            5   C8y C    32.0071  -16.3648
            6   N2b N    33.3959  -16.4060
            7   C2c C    34.0617  -15.1954
            8   N1a N    35.4602  -15.1653
            9   N1a N    33.3901  -14.0215
            10  C8y C    28.7288  -17.8963
            11  C8x C    27.3889  -17.4267
            12  N5x N    26.5279  -18.5548
            13  C8y C    27.3346  -19.7222
            14  N4x N    28.6943  -19.3157
            15  C1a C    26.8791  -21.0177
            16  X   Cl   35.0702  -19.0401
            17  X   Cl   35.0702  -19.0401
BOND        16
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     5   6 1
            6     4   5 1
            7     6   7 2
            8     7   8 1
            9     7   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 1
            16   13  15 1
BRACKET     1    33.4600  -19.8100   33.4600  -18.2700
            1    36.1200  -18.2700   36.1200  -19.8100
            1  2
  ORIGINAL  1   16
  REPEAT    1   17
///
ENTRY       D06356                      Drug
NAME        Zanolimumab (USAN/INN)
EFFICACY    Antineoplastic, Antirheumatic, Anti-CD4 antibody
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis, psoriasis, cutaneous and peripheral T-cell lymphoma
TARGET      CD4 [HSA:920] [KO:K06454]
DBLINKS     CAS: 652153-01-0
            PubChem: 47208013
            NIKKAJI: J2.415.692C
///
ENTRY       D06357                      Drug
NAME        Zanoterone (USAN/INN)
FORMULA     C23H32N2O3S
EXACT_MASS  416.2134
MOL_WEIGHT  416.5768
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
EFFICACY    Androgen receptor antagonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 107000-34-0
            PubChem: 47208014
            ChEBI: 188685
            LigandBox: D06357
            NIKKAJI: J365.874K
ATOM        29
            1   C8y C    12.9500  -27.9300
            2   C8y C    12.9500  -29.3300
            3   C1x C    14.1624  -30.0300
            4   C1y C    15.3749  -29.3300
            5   C1z C    15.3749  -27.9300
            6   C1x C    14.1624  -27.2300
            7   C1x C    16.5873  -30.0300
            8   C1x C    17.7997  -29.3300
            9   C1y C    17.7997  -27.9300
            10  C1y C    16.5873  -27.2300
            11  C1y C    19.0122  -27.2300
            12  C1z C    19.0122  -25.8300
            13  C1x C    17.7997  -25.1300
            14  C1x C    16.5873  -25.8300
            15  C1x C    21.4370  -27.2300
            16  C1x C    21.4370  -25.8300
            17  C1z C    20.2246  -25.1300
            18  O1a O    20.2246  -23.7300
            19  C1a C    19.0122  -24.4300
            20  C1a C    15.3749  -26.5300
            21  C8x C    11.6185  -27.4974
            22  N4y N    10.7956  -28.6300
            23  N5x N    11.6185  -29.7626
            24  S4a S     9.3956  -28.6300
            25  C1a C     7.9956  -28.6300
            26  O3c O     9.3956  -27.2300
            27  O3c O     9.3956  -30.0300
            28  C3b C    21.4370  -24.4300
            29  C3a C    22.6495  -23.7300
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    5  20 1 #Up
            24    1  21 2
            25   21  22 1
            26   22  23 1
            27    2  23 2
            28   22  24 1
            29   24  25 1
            30   24  26 2
            31   24  27 2
            32   17  28 1 #Down
            33   28  29 3
///
ENTRY       D06358                      Drug
NAME        Zatosetron maleate (USAN)
FORMULA     C19H25ClN2O2. C4H4O4
EXACT_MASS  464.1714
MOL_WEIGHT  464.9392
EFFICACY    Antimigraine, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
DBLINKS     CAS: 123482-23-5
            PubChem: 47208015
            LigandBox: D06358
ATOM        32
            1   C6a C    40.4218  -23.6687
            2   C2b C    39.7506  -22.5107
            3   O6a O    39.8257  -24.9018
            4   O6a O    41.7646  -23.6624
            5   C2b C    38.1429  -22.5168
            6   C6a C    37.4778  -23.6809
            7   O6a O    36.1350  -23.6809
            8   O6a O    38.1553  -24.9079
            9   N1b N    25.0761  -25.0138
            10  C1y C    23.9636  -24.3462
            11  C1x C    22.9845  -22.8776
            12  C1x C    22.9845  -23.9012
            13  C1y C    21.5605  -22.8776
            14  C1y C    21.4714  -23.9012
            15  N1y N    20.7149  -21.9431
            16  C1x C    20.5369  -23.4561
            17  C1x C    20.0030  -24.5242
            18  C1a C    20.7199  -20.6201
            19  C5a C    26.5030  -24.9900
            20  C8y C    27.2250  -23.8319
            21  O5a O    27.1856  -26.2643
            22  C8y C    28.6262  -23.8319
            23  C8y C    29.3268  -22.6184
            24  C8x C    28.6262  -21.4050
            25  C8y C    27.2250  -21.4050
            26  C8x C    26.5244  -22.6184
            27  O2x O    29.5638  -24.8732
            28  C1z C    30.8438  -24.3033
            29  C1x C    30.6973  -22.9098
            30  X   Cl   26.5402  -20.2188
            31  C1a C    32.0360  -24.9919
            32  C1a C    32.0573  -23.6026
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8    10  12 1
            9    11  13 1
            10   12  14 1
            11   13  15 1
            12   13  16 1
            13   14  17 1
            14   14  15 1
            15   16  17 1
            16   10   9 1
            17   10  11 1
            18   15  18 1
            19    9  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   20  26 1
            28   22  27 1
            29   27  28 1
            30   28  29 1
            31   23  29 1
            32   25  30 1
            33   28  31 1
            34   28  32 1
///
ENTRY       D06359                      Drug
NAME        Zein (NF)
EFFICACY    Pharmaceutic aid (coating agent)
DBLINKS     CAS: 9010-66-6
            PubChem: 47208016
            NIKKAJI: J209.277H
///
ENTRY       D06360                      Drug
NAME        Zenazocine mesylate (USAN)
FORMULA     C23H35NO2. CH4SO3
EXACT_MASS  453.2549
MOL_WEIGHT  453.6352
EFFICACY    Analgesic
DBLINKS     CAS: 74559-85-6
            PubChem: 47208017
            LigandBox: D06360
ATOM        31
            1   C1z C    26.6203  -17.0253
            2   C8y C    26.6259  -15.7078
            3   C1z C    27.7652  -17.6870
            4   C1x C    27.5638  -16.0875
            5   C8y C    27.7768  -15.0518
            6   C8x C    25.4984  -15.0404
            7   C1y C    28.9103  -17.0368
            8   C1x C    30.0322  -16.0817
            9   C1x C    28.9158  -15.7192
            10  C8x C    27.7883  -13.7401
            11  C8y C    25.5099  -13.7227
            12  N1y N    30.0494  -17.7042
            13  C8x C    26.6549  -13.0725
            14  O1a O    24.3706  -13.0495
            15  C1a C    25.4229  -17.7157
            16  C1b C    28.9736  -18.3847
            17  C1a C    26.5568  -18.3847
            18  C1b C    28.9736  -19.7801
            19  C5a C    30.1596  -20.5086
            20  C1b C    31.3681  -19.8109
            21  C1b C    32.5765  -20.5086
            22  C1c C    33.7849  -19.8109
            23  C1a C    34.9935  -20.5086
            24  O5a O    30.1406  -21.9040
            25  C1a C    33.7849  -18.4156
            26  C1a C    31.4494  -17.7042
            27  O1d O    37.5924  -14.7489
            28  S4a S    37.5924  -16.1258
            29  C1a C    36.2157  -16.1258
            30  O1d O    38.9692  -16.1258
            31  O1d O    37.5924  -17.5025
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1 #Up
            12   10  13 2
            13   11  14 1
            14    7   9 1
            15    8  12 1
            16   11  13 1
            17    1  15 1
            18    3  16 1 #Down
            19    3  17 1 #Up
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  24 2
            27   22  25 1
            28   12  26 1
            29   27  28 2
            30   28  29 1
            31   28  30 1
            32   28  31 2
///
ENTRY       D06361                      Drug
NAME        Zeniplatin (USAN/INN)
FORMULA     Pt. C6H6O4. C5H14N2O2
EXACT_MASS  471.0969
MOL_WEIGHT  471.3703
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 111490-36-9
            PubChem: 47208018
            LigandBox: D06361
ATOM        20
            1   O1a O    23.4395  -20.9847
            2   C1b C    24.8384  -20.9847
            3   C1d C    25.5378  -19.7732
            4   C1b C    24.8384  -18.5617
            5   O1a O    23.4395  -18.5617
            6   C1b C    26.2373  -20.9847
            7   N1a N    27.6362  -20.9847
            8   N1a N    27.6362  -18.5617
            9   C1b C    26.2373  -18.5617
            10  O6a O    32.3226  -20.9847 #-
            11  C6a C    33.7215  -20.9847
            12  C1z C    34.4209  -19.7732
            13  C6a C    33.7215  -18.5617
            14  O6a O    32.3226  -18.5617 #-
            15  C1x C    35.4101  -20.7624
            16  C1x C    36.3993  -19.7732
            17  C1x C    35.4101  -18.7840
            18  O6a O    34.4319  -17.3315
            19  O6a O    34.4209  -22.1961
            20  Z   Pt   30.0144  -19.9355 #2+
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     6   7 1
            7     8   9 1
            8     3   9 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   12  15 1
            14   15  16 1
            15   16  17 1
            16   12  17 1
            17   13  18 2
            18   11  19 2
///
ENTRY       D06362                      Drug
NAME        Zeranol (USAN/INN);
            alpha-Zearalanol;
            Ralabol (TN)
FORMULA     C18H26O5
EXACT_MASS  322.178
MOL_WEIGHT  322.396
REMARK      Same as: C14752
EFFICACY    Anabolic
DBLINKS     CAS: 26538-44-3
            PubChem: 47208019
            ChEBI: 35064
            PDB-CCD: 27J
            LigandBox: D06362
            NIKKAJI: J10.434E
ATOM        23
            1   C8x C    19.9935  -18.7378
            2   C8y C    19.9935  -20.1473
            3   C8x C    21.1916  -20.8521
            4   C8y C    22.4602  -20.1473
            5   C8y C    22.4602  -18.7378
            6   C8y C    21.1916  -18.0330
            7   O1a O    21.1916  -16.6235
            8   O1a O    18.7954  -20.8521
            9   C7x C    23.6583  -18.0330
            10  O7x O    24.8564  -18.7378
            11  C1y C    26.0545  -18.0330
            12  C1x C    27.2526  -18.7378
            13  C1x C    28.4506  -18.0330
            14  C1x C    29.6487  -18.7378
            15  C1y C    29.6487  -20.1473
            16  O1a O    30.8469  -20.8521
            17  C1x C    28.4506  -20.8521
            18  C1x C    27.2526  -20.1473
            19  C1x C    26.0545  -20.8521
            20  C1x C    24.8564  -20.1473
            21  C1x C    23.6583  -20.8521
            22  O6a O    23.6583  -16.6235
            23  C1a C    26.0545  -16.6235
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1 #Down
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21   4 1
            23    9  22 2
            24   11  23 1 #Up
///
ENTRY       D06363                      Drug
NAME        Ziconotide (USAN/INN);
            Prialt (TN)
FORMULA     C102H172N36O32S7
EXACT_MASS  2637.0983
MOL_WEIGHT  2639.1341
SEQUENCE    Cys Lys Gly Lys Gly Ala Lys Cys Ser Arg Leu Met Tyr Asp Cys Cys
            Thr Gly Ser Cys Arg Ser Gly Lys Cys
            (Disulfide bridge: 1-16, 8-20, 15-25)
  TYPE      Peptide
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01572  Calcium channel N type blocker
REMARK      ATC code: N02BG08
            Chemical structure group: DG00832
            Product (DG00832): D08686<US>
EFFICACY    Analgesic, Anti-inflammatory, Neuroprotectant, Calcium channel blocker
COMMENT     omega-Conotoxin [CPD:C19906] analog
            Treatment of and brain ischemia
TARGET      CACNA1B [HSA:774] [KO:K04849]
INTERACTION  
DBLINKS     CAS: 107452-89-1
            PubChem: 47208020
///
ENTRY       D06364                      Drug
NAME        Zidometacin (USAN/INN)
FORMULA     C19H16N4O4
EXACT_MASS  364.1172
MOL_WEIGHT  364.3547
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 62851-43-8
            PubChem: 47208021
            LigandBox: D06364
            NIKKAJI: J19.701G
ATOM        27
            1   C8y C    29.1900  -19.1100
            2   C8y C    29.1900  -20.5800
            3   C1a C    30.4500  -21.2800
            4   C6a C    31.7800  -19.1100
            5   C1b C    30.4500  -18.3400
            6   C8y C    26.8800  -20.4400
            7   C8y C    26.8800  -19.1100
            8   N4y N    28.0000  -21.1400
            9   C8x C    25.6900  -21.0700
            10  C8x C    25.6900  -18.4100
            11  C5a C    28.0000  -22.4700
            12  C8x C    24.5000  -20.4400
            13  C8y C    24.5000  -19.1100
            14  C8y C    27.2300  -22.9600
            15  O2a O    23.3100  -18.4100
            16  C8x C    26.0400  -22.1900
            17  C8x C    27.1600  -24.2900
            18  C1a C    22.1900  -19.1100
            19  C8x C    24.8500  -22.8900
            20  C8x C    25.9700  -24.9200
            21  C8y C    24.8500  -24.2200
            22  N2b N    23.6600  -24.7800
            23  O6a O    33.0400  -18.3400
            24  O6a O    31.7800  -20.5800
            25  O5a O    29.2600  -23.1000
            26  N0  N    22.0977  -25.6323 #+
            27  N2a N    20.5354  -26.5547 #-
BOND        29
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   13  15 1
            13   14  16 2
            14   14  17 1
            15   15  18 1
            16   16  19 1
            17   17  20 2
            18   19  21 2
            19   21  22 1
            20   12  13 1
            21   20  21 1
            22    4   5 1
            23    4  23 1
            24    5   1 1
            25    4  24 2
            26    1   2 2
            27   11  25 2
            28   22  26 2
            29   26  27 2
///
ENTRY       D06365                      Drug
NAME        Zifrosilone (USAN)
FORMULA     C11H13F3OSi
EXACT_MASS  246.0688
MOL_WEIGHT  246.301
EFFICACY    Neuroprotectant, Acetylcholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 132236-18-1
            PubChem: 47208022
ATOM        16
            1   C8x C    15.2600  -12.6700
            2   C8y C    15.2600  -14.0700
            3   C8x C    16.4724  -14.7700
            4   C8y C    17.6849  -14.0700
            5   C8x C    17.6849  -12.6700
            6   C8x C    16.4724  -11.9700
            7   C5a C    18.9160  -14.7810
            8   C1d C    20.1212  -14.0853
            9   O5a O    18.9157  -16.1699
            10  X   F    21.3336  -13.3853
            11  X   F    20.8063  -15.2729
            12  X   F    19.4072  -12.8478
            13  Z   Si   14.0476  -14.7700
            14  C1a C    12.8351  -15.4700
            15  C1a C    13.3587  -13.5642
            16  C1a C    14.7475  -15.9952
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1
            12    8  12 1
            13    2  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
///
ENTRY       D06366                      Drug
NAME        Zilantel (USAN/INN)
FORMULA     C26H38N2O6P2S4
EXACT_MASS  664.1088
MOL_WEIGHT  664.7972
EFFICACY    Anthelmintic
DBLINKS     CAS: 22012-72-2
            PubChem: 47208023
            LigandBox: D06366
            NIKKAJI: J10.997E
ATOM        40
            1   C8x C    15.5400  -15.1900
            2   C8x C    15.5400  -16.5900
            3   C8x C    16.7524  -17.2900
            4   C8x C    17.9649  -16.5900
            5   C8y C    17.9649  -15.1900
            6   C8x C    16.7524  -14.4900
            7   C1b C    19.1960  -14.4790
            8   S2a S    20.4012  -15.1747
            9   C2c C    21.5835  -14.4919
            10  S2a S    22.7775  -15.1812
            11  N2b N    21.5835  -13.0902
            12  P1b P    22.7783  -12.4002
            13  C1b C    23.9654  -14.4952
            14  C1b C    25.1565  -15.1829
            15  S2a S    26.3459  -14.4961
            16  C2c C    27.5362  -15.1834
            17  S2a S    28.7261  -14.4963
            18  N2b N    27.5364  -16.5898
            19  C1b C    29.9162  -15.1835
            20  C8y C    31.1061  -14.4964
            21  C8x C    32.2962  -15.1835
            22  C8x C    33.5086  -14.4835
            23  C8x C    33.5087  -13.0835
            24  C8x C    32.3186  -12.3964
            25  C8x C    31.1061  -13.0964
            26  P1b P    26.3042  -17.3014
            27  O2b O    23.9736  -11.7098
            28  O2b O    25.1087  -17.9919
            29  O3b O    23.4666  -13.5927
            30  O2b O    22.0670  -11.1679
            31  O2b O    27.0034  -18.5119
            32  O3b O    25.6031  -16.0875
            33  C1b C    25.1524  -12.3900
            34  C1a C    26.3478  -11.6994
            35  C1b C    20.6504  -11.1674
            36  C1a C    19.9647   -9.9792
            37  C1b C    23.9114  -17.3008
            38  C1a C    22.7252  -17.9858
            39  C1b C    28.4196  -18.5120
            40  C1a C    29.1059  -19.7005
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  26 1
            28   12  27 1
            29   26  28 1
            30   12  29 2
            31   12  30 1
            32   26  31 1
            33   26  32 2
            34   27  33 1
            35   33  34 1
            36   30  35 1
            37   35  36 1
            38   28  37 1
            39   37  38 1
            40   31  39 1
            41   39  40 1
///
ENTRY       D06367                      Drug
NAME        Zimeldine hydrochloride (USAN);
            Zimeldine hydrochloride hydrate
FORMULA     C16H17BrN2. 2HCl. H2O
EXACT_MASS  406.0214
MOL_WEIGHT  408.1607
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
REMARK      ATC code: N06AB02
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 61129-30-4
            PubChem: 47208024
            LigandBox: D06367
ATOM        22
            1   C8x C    13.5100  -16.8000
            2   C8y C    13.5100  -18.2000
            3   C8x C    14.7224  -18.9000
            4   C8x C    15.9349  -18.2000
            5   C8y C    15.9349  -16.8000
            6   C8x C    14.7224  -16.1000
            7   C8x C    18.3597  -18.2000
            8   C8y C    18.3597  -16.8000
            9   C2c C    17.1473  -16.1000
            10  N5x N    19.5722  -18.9000
            11  C8x C    20.7846  -18.2000
            12  C8x C    20.7846  -16.8000
            13  C8x C    19.5722  -16.1000
            14  X   Br   12.2976  -18.9000
            15  C2b C    17.1473  -14.7000
            16  C1b C    18.3618  -13.9988
            17  N1c N    18.3618  -12.6002
            18  C1a C    19.5579  -11.9095
            19  C1a C    17.1330  -11.8906
            20  X   Cl   24.2900  -14.4900
            21  O0  O    24.7800  -17.0800
            22  X   Cl   24.2900  -14.4900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
BRACKET     1    22.7500  -15.3300   22.7500  -13.6500
            1    25.1300  -13.6500   25.1300  -15.3300
            1  2
  ORIGINAL  1   20
  REPEAT    1   22
///
ENTRY       D06368                      Drug
NAME        Zinc carbonate (USP)
FORMULA     CH2O3. Zn
EXACT_MASS  125.9295
MOL_WEIGHT  127.4338
EFFICACY    Antiseptic (topical), Astringent
DBLINKS     CAS: 3486-35-9
            PubChem: 47208025
            ChEBI: 184449
            NIKKAJI: J44.272K
///
ENTRY       D06369                      Drug
NAME        Zinc chloride Zn 65 (USAN)
FORMULA     ZnCl2
EXACT_MASS  134.867
MOL_WEIGHT  136.315
EFFICACY    Radioactive agent
DBLINKS     CAS: 24359-56-6
            PubChem: 47208026
ATOM        3
            1   Z   Zn   24.7282  -18.6640
            2   X   Cl   26.4237  -18.6640
            3   X   Cl   22.4337  -18.6640
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D06370                      Drug
NAME        Zinc stearate (USP)
FORMULA     (C18H35O2)2. Zn
EXACT_MASS  630.4566
MOL_WEIGHT  632.3476
EFFICACY    Dusting powder, Pharmaceutic aid (tablet and capsule lubricant)
DBLINKS     CAS: 557-05-1
            PubChem: 47208027
            LigandBox: D06370
            NIKKAJI: J136.463D
ATOM        41
            1   Z   Zn   17.9059  -17.6757 #2+
            2   C6a C    21.9100  -17.7800
            3   C1b C    23.1700  -18.4800
            4   O6a O    20.7200  -18.4800 #-
            5   C1b C    24.3600  -17.7800
            6   C1b C    25.5500  -18.4800
            7   C1b C    26.8100  -17.7800
            8   C1b C    28.0700  -18.4800
            9   C1b C    29.2600  -17.7800
            10  C1b C    30.4500  -18.4800
            11  C1b C    31.7100  -17.7800
            12  C1b C    32.9000  -18.4800
            13  C1b C    34.0900  -17.7800
            14  C1b C    35.2800  -18.4800
            15  C1b C    36.5400  -17.7800
            16  C1b C    37.7300  -18.4800
            17  C1b C    38.9200  -17.7800
            18  C1b C    40.1100  -18.4800
            19  C1b C    41.3700  -17.7800
            20  C1a C    42.5600  -18.4800
            21  O6a O    21.9100  -16.3800
            22  C6a C    21.9100  -17.7800
            23  C1b C    23.1700  -18.4800
            24  C1b C    24.3600  -17.7800
            25  C1b C    25.5500  -18.4800
            26  C1b C    26.8100  -17.7800
            27  C1b C    28.0700  -18.4800
            28  C1b C    29.2600  -17.7800
            29  C1b C    30.4500  -18.4800
            30  C1b C    31.7100  -17.7800
            31  C1b C    32.9000  -18.4800
            32  C1b C    34.0900  -17.7800
            33  C1b C    35.2800  -18.4800
            34  C1b C    36.5400  -17.7800
            35  C1b C    37.7300  -18.4800
            36  C1b C    38.9200  -17.7800
            37  C1b C    40.1100  -18.4800
            38  C1b C    41.3700  -17.7800
            39  C1a C    42.5600  -18.4800
            40  O6a O    20.7200  -18.4800 #-
            41  O6a O    21.9100  -16.3800
BOND        38
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19    2  21 2
            20   22  23 1
            21   22  40 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   22  41 2
BRACKET     1    20.3000  -19.6000   20.3000  -15.7500
            1    44.3800  -15.7500   44.3800  -19.6000
            1  2
  ORIGINAL  1    2   3   5   6   7   8   9  10  11  12  13  14  15  16  17  18
            1   19  20   4  21
  REPEAT    1   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39  40  41
///
ENTRY       D06371                      Drug
NAME        Zinc sulfate (USP);
            Zinc sulfate hydrate;
            Zinc sulfate (TN)
FORMULA     SO4. Zn. xH2O
REMARK      ATC code: A12CB01 B05XA18
            Chemical structure group: DG00138
            Product (DG00138): D01081<JP/US>
EFFICACY    Astringent (ophthalmic)
INTERACTION  
DBLINKS     PubChem: 47208028
            LigandBox: D06371
ATOM        7
            1   S4a S    23.1508  -17.3302
            2   O1d O    23.1437  -15.9302
            3   O1d O    23.1437  -18.7302
            4   O1d O    24.5508  -17.3302 #-
            5   O1d O    21.7508  -17.3302 #-
            6   Z   Zn   19.0555  -17.3931 #2+
            7   O0  O    28.2798  -17.1499
BOND        4
            1     1   3 2
            2     1   4 1
            3     1   5 1
            4     1   2 2
BRACKET     1    26.3900  -17.9900   26.3900  -16.2400
            1    28.9100  -16.2400   28.9100  -17.9900
            1  x
  ORIGINAL  1    7
  REPEAT    1 
///
ENTRY       D06372                      Drug
NAME        Zindotrine (USAN/INN)
FORMULA     C11H15N5
EXACT_MASS  217.1327
MOL_WEIGHT  217.2703
EFFICACY    Bronchodilator
DBLINKS     CAS: 56383-05-2
            PubChem: 47208029
            LigandBox: D06372
            NIKKAJI: J2.379.106D
ATOM        16
            1   N4y N    15.8200  -18.5500
            2   C8y C    15.8200  -17.1500
            3   C8y C    17.0100  -16.4500
            4   C8x C    18.2700  -17.1500
            5   C8y C    18.2700  -18.5500
            6   N5x N    17.0100  -19.2500
            7   C8x C    14.4900  -18.9700
            8   N5x N    13.6500  -17.8500
            9   N5x N    14.4900  -16.7300
            10  C1a C    17.0100  -15.0500
            11  N1y N    19.4766  -19.2600
            12  C1x C    19.4650  -20.6500
            13  C1x C    20.6716  -21.3601
            14  C1x C    21.8898  -20.6702
            15  C1x C    21.9014  -19.2802
            16  C1x C    20.6948  -18.5701
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    3  10 1
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
///
ENTRY       D06373                      Drug
NAME        Zinoconazole hydrochloride (USAN)
FORMULA     C15H11Cl3N4S. HCl
EXACT_MASS  419.9537
MOL_WEIGHT  422.1596
CLASS       Antifungal
             DG01883  Imidazole antifungal
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 80168-44-1
            PubChem: 47208030
            LigandBox: D06373
ATOM        24
            1   C8x C    17.7466  -17.4927
            2   C8x C    17.7466  -16.0877
            3   C8y C    18.9409  -15.3852
            4   C8y C    20.2054  -16.0877
            5   C8y C    20.2054  -17.4927
            6   C8x C    18.9409  -18.1953
            7   X   Cl   21.3997  -18.1953
            8   N1b N    21.3997  -15.3852
            9   X   Cl   18.9409  -13.9802
            10  N2b N    22.5940  -16.0877
            11  C2c C    23.8164  -15.3952
            12  C1b C    25.0021  -16.0927
            13  N4y N    26.2118  -15.4073
            14  C8y C    23.8278  -14.0003
            15  S2x S    24.9486  -13.1995
            16  C8y C    24.5334  -11.8861
            17  C8x C    23.1559  -11.8752
            18  C8x C    22.7199  -13.1818
            19  X   Cl   25.3464  -10.7849
            20  C8x C    27.4569  -15.9739
            21  N5x N    28.3806  -14.9648
            22  C8x C    27.7064  -13.7745
            23  C8x C    26.3659  -14.0480
            24  X   Cl   27.4531  -18.3403
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     3   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 2
            20   16  19 1
            21   13  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   13  23 1
///
ENTRY       D06374                      Drug
NAME        Zinterol hydrochloride (USAN)
FORMULA     C19H26N2O4S. HCl
EXACT_MASS  414.138
MOL_WEIGHT  414.9467
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 38241-28-0
            PubChem: 47208031
            LigandBox: D06374
            NIKKAJI: J244.557C
ATOM        27
            1   C8y C    12.6000  -15.4700
            2   C8y C    12.6000  -14.0700
            3   C8x C    13.8600  -13.3700
            4   C8x C    15.0500  -14.0700
            5   C8y C    15.0500  -15.4700
            6   C8x C    13.8600  -16.1700
            7   O1a O    11.4100  -13.3700
            8   C1c C    16.3100  -16.2400
            9   N1b N    11.4100  -16.1700
            10  S4a S    11.4100  -17.6400
            11  C1a C    11.4100  -19.0400
            12  O3c O    10.0100  -17.6400
            13  O3c O    12.8100  -17.6400
            14  C1b C    17.5000  -15.5400
            15  O1a O    16.3100  -17.6400
            16  N1b N    18.6900  -16.1700
            17  C1d C    19.8800  -15.5400
            18  C1b C    21.0700  -16.1700
            19  C8y C    22.2600  -15.5400
            20  C8x C    22.2600  -14.0700
            21  C8x C    23.5200  -13.3700
            22  C8x C    24.7100  -14.0700
            23  C8x C    24.7100  -15.5400
            24  C8x C    23.5200  -16.2400
            25  C1a C    18.9000  -14.4900
            26  C1a C    20.8600  -14.4900
            27  X   Cl   24.0800  -19.1100
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   10  13 2
            14    8  14 1
            15    8  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   17  25 1
            27   17  26 1
///
ENTRY       D06375                      Drug
NAME        Zinviroxime (USAN)
FORMULA     C17H18N4O3S
EXACT_MASS  358.11
MOL_WEIGHT  358.4148
EFFICACY    Antiviral
DBLINKS     CAS: 72301-78-1
            PubChem: 47208032
            LigandBox: D06375
            NIKKAJI: J34.294G
ATOM        25
            1   C8y C    42.2327  -26.6194
            2   C8x C    42.2327  -28.0212
            3   C8x C    41.0412  -28.7221
            4   C8y C    39.7796  -28.0212
            5   C8y C    39.7796  -26.6194
            6   C8x C    41.0412  -25.9186
            7   N5x N    38.4479  -28.4417
            8   C8y C    37.6770  -27.3203
            9   N4y N    38.4479  -26.1989
            10  N1a N    36.2752  -27.3203
            11  S4a S    37.9920  -24.8733
            12  C1c C    39.2059  -24.1725
            13  O3c O    37.2911  -23.6594
            14  O3c O    36.6902  -25.4668
            15  C1a C    40.4269  -24.8775
            16  C1a C    39.2059  -22.7647
            17  C2c C    43.4495  -25.9235
            18  C8y C    44.6394  -26.6171
            19  N2b N    43.4553  -24.5171
            20  C8x C    44.6336  -28.0211
            21  C8x C    45.8447  -28.7270
            22  C8x C    47.0615  -28.0311
            23  C8x C    47.0673  -26.6272
            24  C8x C    45.8563  -25.9213
            25  O1b O    42.2495  -23.8141
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   11  14 2
            16   12  15 1
            17   12  16 1
            18    1  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   19  25 1
///
ENTRY       D06376                      Drug
NAME        Zolamine hydrochloride (USAN)
FORMULA     C15H21N3OS. HCl
EXACT_MASS  327.1172
MOL_WEIGHT  327.8727
EFFICACY    Anesthetic (topical), Antiallergic, Antihistaminic
COMMENT     Component of Otodyne (TN)
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 1155-03-9
            PubChem: 47208033
            LigandBox: D06376
ATOM        21
            1   C8x C     7.9800  -15.2600
            2   C8x C     7.9800  -16.6600
            3   N5x N     9.3115  -17.0926
            4   C8y C    10.1344  -15.9600
            5   S2x S     9.3115  -14.8274
            6   N1c N    11.5500  -15.9600
            7   C1b C    12.2500  -17.1724
            8   C1b C    12.2500  -14.7476
            9   C8y C    13.6498  -14.7476
            10  C1b C    13.6498  -17.1724
            11  N1c N    14.3403  -18.3680
            12  C1a C    15.7497  -18.3680
            13  C1a C    13.6548  -19.5552
            14  C8x C    14.3597  -15.9768
            15  C8x C    15.7597  -15.9766
            16  C8y C    16.4596  -14.7641
            17  C8x C    15.7497  -13.5349
            18  C8x C    14.3497  -13.5351
            19  O2a O    17.8500  -14.7640
            20  C1a C    18.5473  -13.5560
            21  X   Cl   20.5100  -17.5700
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14    9  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    9  18 1
            20   16  19 1
            21   19  20 1
///
ENTRY       D06377                      Drug
NAME        Zolazepam hydrochloride (USP)
FORMULA     C15H15FN4O. HCl
EXACT_MASS  322.0997
MOL_WEIGHT  322.7651
EFFICACY    Sedative-hypnotic
COMMENT     Component of Telazol (TN)
DBLINKS     CAS: 33754-49-3
            PubChem: 47208034
            LigandBox: D06377
            NIKKAJI: J311.460K
ATOM        22
            1   X   Cl   35.2800  -20.8600
            2   C2y C    30.3800  -21.6300
            3   C8y C    29.5400  -20.5100
            4   C8y C    29.8900  -19.1800
            5   N1y N    31.1500  -18.6200
            6   N2x N    31.7800  -21.6300
            7   C5x C    32.4100  -19.2500
            8   C1x C    32.6900  -20.5800
            9   O5x O    33.4600  -18.2700
            10  C8y C    29.7500  -22.8900
            11  C8x C    28.3500  -22.8900
            12  N4y N    28.7332  -18.4361
            13  N5x N    27.6683  -19.3064
            14  C8y C    28.1669  -20.5181
            15  C1a C    31.1818  -17.2204
            16  C1a C    28.7228  -17.0108
            17  C1a C    27.3870  -21.6902
            18  C8x C    27.6500  -24.1024
            19  C8x C    28.3500  -25.3149
            20  C8x C    29.7500  -25.3149
            21  C8y C    30.4500  -24.1024
            22  X   F    31.8500  -24.1024
BOND        23
            1     4   5 1
            2     2   6 2
            3     5   7 1
            4     3   4 2
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     7   9 2
            9     2  10 1
            10   10  11 1
            11    4  12 1
            12   12  13 1
            13   13  14 2
            14    3  14 1
            15    5  15 1
            16   12  16 1
            17   14  17 1
            18   11  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   10  21 2
            23   21  22 1
///
ENTRY       D06378                      Drug
NAME        Zoledronate disodium (USAN);
            Zoledronate disodium hydrate
FORMULA     C5H8N2O7P2. 4H2O. 2Na
EXACT_MASS  388.0025
MOL_WEIGHT  388.1144
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA08
            Chemical structure group: DG00787
            Product (DG00787): D01968<JP/US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 165800-07-7
            PubChem: 47208035
            LigandBox: D06378
ATOM        22
            1   O0  O    29.7532  -21.9474
            2   Z   Na   17.3489  -25.3385 #+
            3   Z   Na   25.9710  -25.1586 #+
            4   C1d C    22.1900  -23.7300
            5   P1b P    23.4500  -24.3600
            6   P1b P    21.0700  -24.3600
            7   C1b C    22.1900  -22.4000
            8   O1c O    19.8800  -23.7300
            9   O1c O    21.0700  -25.7600
            10  O1c O    19.5300  -25.3400 #-
            11  O1c O    24.5700  -23.7300
            12  O1c O    23.4500  -25.7600
            13  O1c O    24.7100  -25.1300 #-
            14  O1a O    22.1900  -25.1300
            15  N4y N    23.3800  -21.7000
            16  C8x C    24.7100  -22.1200
            17  N5x N    25.5500  -21.0000
            18  C8x C    24.7100  -19.8800
            19  C8x C    23.3800  -20.3000
            20  O0  O    29.7532  -21.9474
            21  O0  O    29.7532  -21.9474
            22  O0  O    29.7532  -21.9474
BOND        16
            1     4   5 1
            2     4   6 1
            3     4   7 1
            4     6   8 2
            5     6   9 1
            6     6  10 1
            7     5  11 2
            8     5  12 1
            9     5  13 1
            10    4  14 1
            11    7  15 1
            12   15  16 1
            13   16  17 2
            14   17  18 1
            15   18  19 2
            16   15  19 1
BRACKET     1    27.3700  -23.0300   27.3700  -21.0000
            1    30.5200  -21.0000   30.5200  -23.0300
            1  4
  ORIGINAL  1    1
  REPEAT    1   20  21  22
///
ENTRY       D06379                      Drug
NAME        Zoledronate trisodium (USAN);
            Zoledronate trisodium hydrate
FORMULA     (C5H7N2O7P2. 3Na)5. 2H2O
EXACT_MASS  1725.7319
MOL_WEIGHT  1726.2061
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA08
            Chemical structure group: DG00787
            Product (DG00787): D01968<JP/US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 165800-08-8
            PubChem: 47208036
            LigandBox: D06379
ATOM        97
            1   O0  O    27.2333  -35.4575
            2   Z   Na   21.1402  -36.8202 #+
            3   Z   Na   14.1002  -38.8057 #+
            4   Z   Na   17.9902  -38.9202 #+
            5   C1d C    17.4300  -35.4200
            6   P1b P    18.6424  -36.1200
            7   P1b P    16.2176  -36.1200
            8   O1c O    15.0221  -35.4296
            9   O1c O    16.2175  -37.5198
            10  O1c O    14.8120  -37.2303 #-
            11  O1c O    19.8379  -35.4296
            12  O1c O    18.6425  -37.6598 #-
            13  O1c O    19.8380  -36.8103 #-
            14  C1b C    17.4300  -34.0200
            15  O1a O    17.4300  -36.8200
            16  N4y N    18.6424  -33.3200
            17  C8x C    19.9623  -33.7178
            18  N5x N    20.7512  -32.5861
            19  C8x C    19.9187  -31.4862
            20  C8x C    18.6153  -31.9380
            21  O0  O    27.2333  -35.4575
            22  Z   Na   21.1402  -36.8202 #+
            23  Z   Na   14.1002  -38.8057 #+
            24  Z   Na   17.9902  -38.9202 #+
            25  C1d C    17.4300  -35.4200
            26  P1b P    18.6424  -36.1200
            27  O1c O    19.8379  -35.4296
            28  O1c O    18.6425  -37.6598 #-
            29  O1c O    19.8380  -36.8103 #-
            30  P1b P    16.2176  -36.1200
            31  O1c O    15.0221  -35.4296
            32  O1c O    16.2175  -37.5198
            33  O1c O    14.8120  -37.2303 #-
            34  C1b C    17.4300  -34.0200
            35  N4y N    18.6424  -33.3200
            36  C8x C    19.9623  -33.7178
            37  N5x N    20.7512  -32.5861
            38  C8x C    19.9187  -31.4862
            39  C8x C    18.6153  -31.9380
            40  O1a O    17.4300  -36.8200
            41  Z   Na   21.1402  -36.8202 #+
            42  Z   Na   14.1002  -38.8057 #+
            43  Z   Na   17.9902  -38.9202 #+
            44  C1d C    17.4300  -35.4200
            45  P1b P    18.6424  -36.1200
            46  O1c O    19.8379  -35.4296
            47  O1c O    18.6425  -37.6598 #-
            48  O1c O    19.8380  -36.8103 #-
            49  P1b P    16.2176  -36.1200
            50  O1c O    15.0221  -35.4296
            51  O1c O    16.2175  -37.5198
            52  O1c O    14.8120  -37.2303 #-
            53  C1b C    17.4300  -34.0200
            54  N4y N    18.6424  -33.3200
            55  C8x C    19.9623  -33.7178
            56  N5x N    20.7512  -32.5861
            57  C8x C    19.9187  -31.4862
            58  C8x C    18.6153  -31.9380
            59  O1a O    17.4300  -36.8200
            60  Z   Na   21.1402  -36.8202 #+
            61  Z   Na   14.1002  -38.8057 #+
            62  Z   Na   17.9902  -38.9202 #+
            63  C1d C    17.4300  -35.4200
            64  P1b P    18.6424  -36.1200
            65  O1c O    19.8379  -35.4296
            66  O1c O    18.6425  -37.6598 #-
            67  O1c O    19.8380  -36.8103 #-
            68  P1b P    16.2176  -36.1200
            69  O1c O    15.0221  -35.4296
            70  O1c O    16.2175  -37.5198
            71  O1c O    14.8120  -37.2303 #-
            72  C1b C    17.4300  -34.0200
            73  N4y N    18.6424  -33.3200
            74  C8x C    19.9623  -33.7178
            75  N5x N    20.7512  -32.5861
            76  C8x C    19.9187  -31.4862
            77  C8x C    18.6153  -31.9380
            78  O1a O    17.4300  -36.8200
            79  Z   Na   21.1402  -36.8202 #+
            80  Z   Na   14.1002  -38.8057 #+
            81  Z   Na   17.9902  -38.9202 #+
            82  C1d C    17.4300  -35.4200
            83  P1b P    18.6424  -36.1200
            84  O1c O    19.8379  -35.4296
            85  O1c O    18.6425  -37.6598 #-
            86  O1c O    19.8380  -36.8103 #-
            87  P1b P    16.2176  -36.1200
            88  O1c O    15.0221  -35.4296
            89  O1c O    16.2175  -37.5198
            90  O1c O    14.8120  -37.2303 #-
            91  C1b C    17.4300  -34.0200
            92  N4y N    18.6424  -33.3200
            93  C8x C    19.9623  -33.7178
            94  N5x N    20.7512  -32.5861
            95  C8x C    19.9187  -31.4862
            96  C8x C    18.6153  -31.9380
            97  O1a O    17.4300  -36.8200
BOND        80
            1     5   6 1
            2     5   7 1
            3     7   8 2
            4     7   9 1
            5     7  10 1
            6     6  11 2
            7     6  12 1
            8     6  13 1
            9     5  14 1
            10    5  15 1
            11   14  16 1
            12   16  17 1
            13   17  18 2
            14   18  19 1
            15   19  20 2
            16   16  20 1
            17   25  26 1
            18   25  30 1
            19   30  31 2
            20   30  32 1
            21   30  33 1
            22   26  27 2
            23   26  28 1
            24   26  29 1
            25   25  34 1
            26   25  40 1
            27   34  35 1
            28   35  36 1
            29   36  37 2
            30   37  38 1
            31   38  39 2
            32   35  39 1
            33   44  45 1
            34   44  49 1
            35   49  50 2
            36   49  51 1
            37   49  52 1
            38   45  46 2
            39   45  47 1
            40   45  48 1
            41   44  53 1
            42   44  59 1
            43   53  54 1
            44   54  55 1
            45   55  56 2
            46   56  57 1
            47   57  58 2
            48   54  58 1
            49   63  64 1
            50   63  68 1
            51   68  69 2
            52   68  70 1
            53   68  71 1
            54   64  65 2
            55   64  66 1
            56   64  67 1
            57   63  72 1
            58   63  78 1
            59   72  73 1
            60   73  74 1
            61   74  75 2
            62   75  76 1
            63   76  77 2
            64   73  77 1
            65   82  83 1
            66   82  87 1
            67   87  88 2
            68   87  89 1
            69   87  90 1
            70   83  84 2
            71   83  85 1
            72   83  86 1
            73   82  91 1
            74   82  97 1
            75   91  92 1
            76   92  93 1
            77   93  94 2
            78   94  95 1
            79   95  96 2
            80   92  96 1
BRACKET     1    24.7800  -36.4000   24.7800  -34.5800
            1    27.9300  -34.5800   27.9300  -36.4000
            1  2
  ORIGINAL  1    1
  REPEAT    1   21
            2    12.5300  -40.2500   12.5300  -30.5200
            2    23.0300  -30.5200   23.0300  -40.2500
            2  5
  ORIGINAL  2    2   3   4   5   6  11  12  13   7   8   9  10  14  16  17  18
            2   19  20  15
  REPEAT    2   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            2   38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53
            2   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            2   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            2   86  87  88  89  90  91  92  93  94  95  96  97
///
ENTRY       D06380                      Drug
NAME        Zolertine hydrochloride (USAN)
FORMULA     C13H18N6. HCl
EXACT_MASS  294.136
MOL_WEIGHT  294.7832
EFFICACY    Vasodilator, alpha-Adrenergic receptor antagonist
TARGET      ADRA1D [HSA:146] [KO:K04137]
            ADRA1A [HSA:148] [KO:K04135]
DBLINKS     CAS: 7241-94-3
            PubChem: 47208037
            LigandBox: D06380
            NIKKAJI: J244.742H
ATOM        20
            1   C8x C    37.6223  -16.2772
            2   C8x C    37.6223  -14.8743
            3   C8x C    36.4299  -14.1729
            4   C8x C    35.1674  -14.8743
            5   C8y C    35.1674  -16.2772
            6   C8x C    36.4299  -16.9786
            7   N1y N    33.9749  -16.9786
            8   C1x C    32.7825  -16.2772
            9   C1x C    31.5200  -16.9786
            10  N1y N    31.5200  -18.3815
            11  C1x C    32.7124  -19.0829
            12  C1x C    33.9749  -18.3815
            13  C1b C    30.3275  -19.0829
            14  C1b C    29.1069  -18.3914
            15  C8y C    27.9231  -19.0879
            16  N4x N    26.5962  -18.6779
            17  N5x N    25.7960  -19.8106
            18  N5x N    26.6262  -20.9217
            19  N5x N    27.9393  -20.4755
            20  X   Cl   37.0612  -20.3455
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
///
ENTRY       D06381                      Drug
NAME        Zolimomab aritox (USAN);
            Orthozyme CD5 plus (TN)
EFFICACY    Antithrombotic, Anti-CD5 antibody
COMMENT     Monoclonal antibody
TARGET      CD5 [HSA:921] [KO:K06455]
DBLINKS     CAS: 141483-72-9
            PubChem: 47208038
///
ENTRY       D06382                      Drug
NAME        Zomepirac sodium (USAN);
            Zomepirac sodium dihydrate
FORMULA     C15H13ClNO3. 2H2O. Na
EXACT_MASS  349.0693
MOL_WEIGHT  349.7419
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB04
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 64092-49-5
            PubChem: 47208039
            LigandBox: D06382
ATOM        23
            1   C8x C    35.2800  -17.3600
            2   C8y C    35.2800  -18.7600
            3   C8x C    34.0900  -19.4600
            4   C8x C    32.8300  -18.7600
            5   C8y C    32.8300  -17.3600
            6   C8x C    34.0900  -16.6600
            7   X   Cl   36.4700  -19.4600
            8   C5a C    31.6400  -16.6600
            9   C8y C    30.4500  -17.3600
            10  O5a O    31.6400  -15.2600
            11  N4y N    29.3223  -16.5304
            12  C8y C    28.1848  -17.3466
            13  C8x C    28.6095  -18.6806
            14  C8y C    30.0095  -18.6889
            15  C1a C    30.8330  -19.8368
            16  C1a C    29.3306  -15.1200
            17  C1b C    26.9724  -16.6466
            18  C6a C    25.7599  -17.3466
            19  O6a O    25.7599  -18.7466
            20  O6a O    24.5534  -16.6501 #-
            21  Z   Na   22.3300  -16.7300 #+
            22  O0  O    39.7600  -17.7100
            23  O0  O    39.7600  -17.7100
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   14  15 1
            17   11  16 1
            18   12  17 1
            19   17  18 1
            20   18  19 2
            21   18  20 1
BRACKET     1    37.8700  -18.6200   37.8700  -16.8700
            1    40.3900  -16.8700   40.3900  -18.6200
            1  2
  ORIGINAL  1   22
  REPEAT    1   23
///
ENTRY       D06383                      Drug
NAME        Zometapine (USAN)
FORMULA     C14H15ClN4
EXACT_MASS  274.0985
MOL_WEIGHT  274.7487
EFFICACY    Antidepressant
DBLINKS     CAS: 51022-73-2
            PubChem: 47208040
            LigandBox: D06383
            NIKKAJI: J10.282B
ATOM        19
            1   C2y C    21.2100   -6.9300
            2   C8y C    20.3700   -5.8100
            3   C8y C    20.7200   -4.4800
            4   N1x N    21.9800   -3.9200
            5   N2x N    22.6100   -6.9300
            6   C1x C    23.2400   -4.5500
            7   C1x C    23.5200   -5.8800
            8   C8y C    20.5800   -8.1900
            9   C8x C    19.1800   -8.1900
            10  C8x C    18.4800   -9.4024
            11  C8x C    19.1800  -10.6149
            12  C8x C    20.5800  -10.6149
            13  C8y C    21.2800   -9.4024
            14  X   Cl   22.6800   -9.4024
            15  N4y N    19.5632   -3.7361
            16  N5x N    18.4983   -4.6064
            17  C8y C    18.9969   -5.8181
            18  C1a C    19.5528   -2.3108
            19  C1a C    18.2170   -6.9902
BOND        21
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19    2  17 1
            20   15  18 1
            21   17  19 1
///
ENTRY       D06384                      Drug
NAME        Zoniclezole hydrochloride (USAN)
FORMULA     C12H10ClN3O. HCl
EXACT_MASS  283.0279
MOL_WEIGHT  284.1412
EFFICACY    Anticonvulsant
DBLINKS     CAS: 121929-46-2
            PubChem: 47208041
            LigandBox: D06384
ATOM        18
            1   C8x C    12.7400  -12.5300
            2   C8y C    12.7400  -11.1300
            3   C8x C    13.9300  -10.4300
            4   C8y C    15.1900  -11.1300
            5   C8y C    15.1900  -12.5300
            6   C8x C    13.9300  -13.2300
            7   C8y C    16.5200  -10.7100
            8   N5x N    17.2900  -11.8300
            9   O2x O    16.5200  -12.9500
            10  X   Cl   11.5247  -10.4349
            11  C1c C    16.5200   -9.3100
            12  N4y N    17.7324   -8.6100
            13  C1a C    15.3076   -8.6100
            14  C8x C    18.9926   -9.1712
            15  N5x N    19.9157   -8.1461
            16  C8x C    19.2261   -6.9514
            17  C8x C    17.8768   -7.2381
            18  X   Cl   20.7900  -11.6900
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12    7  11 1
            13   11  12 1
            14   11  13 1
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
///
ENTRY       D06385                      Drug
NAME        Zorbamycin (USAN)
SOURCE      Streptomyces flavoviridis ATCC 21892
EFFICACY    Antineoplastic
COMMENT     Glycopeptides
DBLINKS     CAS: 11056-20-5
            PubChem: 47208042
            NIKKAJI: J2.448.953A
///
ENTRY       D06386                      Drug
NAME        Zorubicin hydrochloride (USAN)
FORMULA     C34H35N3O10. HCl
EXACT_MASS  681.2089
MOL_WEIGHT  682.1167
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
REMARK      ATC code: L01DB05
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 36508-71-1
            PubChem: 47208043
            LigandBox: D06386
            NIKKAJI: J369.224H
ATOM        48
            1   X   Cl   26.7400  -25.6900
            2   C1y C    18.6900  -24.0800
            3   O2x O    19.8800  -23.3800
            4   C1y C    21.0700  -24.0800
            5   C1y C    21.0700  -25.4800
            6   C1y C    19.8800  -26.1800
            7   C1x C    18.6900  -25.4800
            8   C8x C     9.0300  -21.2800
            9   C8x C     9.0300  -19.8800
            10  C8x C    10.2200  -19.1800
            11  C8y C    11.4100  -19.8800
            12  C8y C    11.4100  -21.2800
            13  C8y C    10.2200  -21.9800
            14  C5x C    12.6700  -19.1800
            15  C8y C    13.8600  -19.8800
            16  C8y C    13.8600  -21.2800
            17  C5x C    12.6700  -21.9800
            18  C8y C    15.0500  -19.1800
            19  C8y C    16.3100  -19.8800
            20  C8y C    16.3100  -21.2800
            21  C8y C    15.0500  -21.9800
            22  C1x C    17.5000  -19.1800
            23  C1z C    18.6900  -19.8800
            24  C1x C    18.6900  -21.2800
            25  C1y C    17.5000  -21.9800
            26  O2a O    10.2200  -23.3800
            27  C1a C     9.0300  -24.0800
            28  O5x O    12.6700  -23.3800
            29  O5x O    12.6700  -17.7800
            30  O1a O    15.0500  -17.7800
            31  O1a O    15.0500  -23.3800
            32  O2a O    17.5000  -23.3800
            33  C2c C    19.9500  -19.1800
            34  N2b N    21.1400  -19.8800
            35  C1a C    19.9500  -17.7800
            36  N1b N    22.3300  -19.1800
            37  C5a C    23.5200  -19.8800
            38  C8y C    24.7100  -19.1800
            39  O5a O    23.5200  -21.2800
            40  C8x C    24.7100  -17.7800
            41  C8x C    25.9000  -17.0800
            42  C8x C    27.1600  -17.7800
            43  C8x C    27.1600  -19.1800
            44  C8x C    25.9000  -19.8800
            45  N1a N    19.8800  -27.5800
            46  O1a O    22.3300  -26.1800
            47  C1a C    22.3300  -23.3800
            48  O1a O    19.8966  -20.5900
BOND        52
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   15  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   16  21 2
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   13  26 1
            29   26  27 1
            30   17  28 2
            31   14  29 2
            32   18  30 1
            33   21  31 1
            34   25  32 1 #Down
            35   23  33 1
            36   33  34 2
            37   33  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   38  40 2
            43   40  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   38  44 1
            48    2  32 1 #Down
            49    6  45 1 #Up
            50    5  46 1 #Up
            51    4  47 1 #Up
            52   23  48 1 #Down
///
ENTRY       D06387                      Drug
NAME        Zosuquidar trihydrochloride (USAN)
FORMULA     C32H31F2N3O2. 3HCl
EXACT_MASS  635.1685
MOL_WEIGHT  636.9871
EFFICACY    Antineoplastic, P-Glycoprotein inhibitor
COMMENT     Treatment of multidrug resistance (modulator of P-gp resistance)
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 167465-36-3
            PubChem: 47208044
            LigandBox: D06387
ATOM        42
            1   X   Cl   47.2500  -30.5900
            2   C8y C    35.7700  -30.9400
            3   C1y C    34.8600  -31.9900
            4   C1y C    33.4600  -31.9900
            5   C8y C    32.6200  -30.8700
            6   C8y C    35.4900  -29.6100
            7   C8y C    32.9700  -29.4700
            8   C1y C    34.3000  -28.8400
            9   C8x C    37.1700  -31.4300
            10  C8x C    38.2200  -30.5200
            11  C8x C    37.9400  -29.0500
            12  C8x C    36.6100  -28.6300
            13  C8x C    31.9900  -28.4200
            14  C8x C    30.6600  -28.8400
            15  C8x C    30.3100  -30.2400
            16  C8x C    31.2900  -31.2200
            17  X   F    33.1800  -34.1600
            18  X   F    35.1400  -34.1600
            19  C1z C    34.1600  -33.1800
            20  N1y N    34.3000  -27.4400
            21  C1x C    35.4900  -26.7400
            22  C1x C    35.4900  -25.3400
            23  N1y N    34.3000  -24.6400
            24  C1x C    33.1100  -25.3400
            25  C1x C    33.1100  -26.7400
            26  C1b C    34.3000  -23.2400
            27  C1c C    35.4900  -22.5400
            28  C1b C    36.6800  -23.2400
            29  O1a O    35.4900  -21.1400
            30  O2a O    37.9400  -22.5400
            31  C8y C    39.1300  -23.2400
            32  C8x C    39.1300  -24.6400
            33  C8x C    40.3900  -25.3400
            34  C8x C    41.5800  -24.6400
            35  C8y C    41.5800  -23.2400
            36  C8y C    40.3900  -22.5400
            37  N5x N    42.7700  -22.5400
            38  C8x C    42.7700  -21.1400
            39  C8x C    41.5800  -20.4400
            40  C8x C    40.3900  -21.1400
            41  X   Cl   47.2500  -30.5900
            42  X   Cl   47.2500  -30.5900
BOND        45
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     6   8 1
            5     7   8 1
            6     2   9 2
            7     9  10 1
            8    10  11 2
            9    11  12 1
            10    6  12 2
            11    7  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15    5  16 2
            16    3   4 1
            17    2   3 1
            18   18  19 1
            19   19  17 1
            20    3  19 1 #Up
            21    4  19 1 #Up
            22    8  20 1 #Down
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1 #Up
            33   28  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   35  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   36  40 1
BRACKET     1    45.5700  -31.3600   45.5700  -29.5400
            1    48.0200  -29.5400   48.0200  -31.3600
            1  3
  ORIGINAL  1    1
  REPEAT    1   41  42
///
ENTRY       D06388                      Drug
NAME        Zucapsaicin (USAN/INN)
FORMULA     C18H27NO3
EXACT_MASS  305.1991
MOL_WEIGHT  305.4119
REMARK      ATC code: M02AB02
EFFICACY    Analgesic (topical), Transient receptor potential (TRP) channel agonist
COMMENT     cis-isomer of Capsaicin [DR:D00250]
TARGET      TRPV1 [HSA:7442] [KO:K05222]
DBLINKS     CAS: 25775-90-0
            PubChem: 47208045
            LigandBox: D06388
ATOM        22
            1   C8y C    19.9790  -17.3951
            2   C8x C    18.7677  -18.0939
            3   C8x C    19.9790  -15.9973
            4   C1b C    21.1905  -18.0939
            5   C8y C    17.5505  -17.3951
            6   C8x C    18.7677  -15.2927
            7   N1b N    22.4018  -17.3951
            8   C8y C    17.5505  -15.9973
            9   O2a O    16.3392  -18.0939
            10  C5a C    23.6190  -18.0880
            11  O1a O    16.3392  -15.2927
            12  C1a C    15.1219  -17.4008
            13  C1b C    24.8245  -17.3951
            14  O5a O    23.6190  -19.4917
            15  C1b C    26.0358  -18.0880
            16  C1b C    27.2530  -17.3891
            17  C1b C    28.4645  -18.0880
            18  C2b C    29.6817  -17.3891
            19  C2b C    30.8930  -18.0880
            20  C1c C    30.8926  -19.4598
            21  C1a C    29.6630  -20.1693
            22  C1a C    32.0879  -20.1505
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19    6   8 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
///
ENTRY       D06389                      Drug
NAME        Dibasic sodium phosphate hydrate (JP18);
            Sodium phosphate, dibasic, dodecahydrate;
            Phosphoric acid, disodiumsalt, dodecahydrate
FORMULA     HPO4. 12H2O. 2Na
EXACT_MASS  358.0676
MOL_WEIGHT  358.1422
REMARK      ATC code: A06AD17 A06AG01 B05XA09 V03AG05
            Chemical structure group: DG00077
            Product (mixture): D04113<JP> D07703<JP>
EFFICACY    Laxative
DBLINKS     CAS: 10039-32-4
            PubChem: 47208046
            LigandBox: D06389
            NIKKAJI: J1.623.103G
ATOM        19
            1   P1b P    23.5200  -18.2700
            2   O1c O    23.5200  -16.8700
            3   O1c O    24.9200  -18.2700 #-
            4   O1c O    22.1200  -18.2700
            5   O1c O    23.5200  -19.6700 #-
            6   Z   Na   23.4033  -21.0933 #+
            7   Z   Na   26.7633  -18.2933 #+
            8   O0  O    30.8700  -18.3400
            9   O0  O    30.8700  -18.3400
            10  O0  O    30.8700  -18.3400
            11  O0  O    30.8700  -18.3400
            12  O0  O    30.8700  -18.3400
            13  O0  O    30.8700  -18.3400
            14  O0  O    30.8700  -18.3400
            15  O0  O    30.8700  -18.3400
            16  O0  O    30.8700  -18.3400
            17  O0  O    30.8700  -18.3400
            18  O0  O    30.8700  -18.3400
            19  O0  O    30.8700  -18.3400
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
BRACKET     1    28.9100  -19.6000   28.9100  -17.2900
            1    31.6400  -17.2900   31.6400  -19.6000
            1  12
  ORIGINAL  1    8
  REPEAT    1    9  10  11  12  13  14  15  16  17  18  19
///
ENTRY       D06390                      Drug
NAME        Azithromycin (USP);
            Zmax (TN)
FORMULA     C38H72N2O12. xH2O
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01875  15-Membered ring macrolide antibiotic
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: J01FA10 S01AA26
            Chemical structure group: DG00606
            Product (DG00606): D07486<US> D02134<JP/US> D06390<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Bacterial conjunctivitis [DS:H01360]
TARGET      50S ribosomal subunit
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 47208047
            LigandBox: D06390
ATOM        53
            1   C1y C    22.6580  -16.6914
            2   C1y C    21.4463  -17.3176
            3   O2a O    24.2209  -17.6570
            4   C1z C    22.7046  -15.3624
            5   C1y C    21.4462  -18.6405
            6   C1a C    20.6374  -16.2886
            7   C1y C    25.5732  -16.8903
            8   C1x C    21.9087  -14.7889
            9   C1a C    23.8698  -15.9186
            10  O1a O    23.8815  -14.6425
            11  O2a O    22.1837  -20.5664
            12  C1y C    20.2930  -19.2846
            13  C1y C    26.2990  -18.1312
            14  O2x O    26.2873  -15.6375
            15  C1y C    22.3887  -13.5242
            16  C1y C    23.7876  -21.2806
            17  C7x C    19.1690  -18.5879
            18  C1a C    20.2637  -20.6075
            19  C1y C    27.7334  -18.1195
            20  O1a O    25.5849  -19.3841
            21  C1y C    27.7274  -15.6375
            22  C1x C    21.5926  -12.7049
            23  C1a C    23.4074  -12.9684
            24  C1x C    23.7876  -22.7265
            25  O2x O    25.0289  -20.5664
            26  O7x O    19.1925  -17.2650
            27  O6a O    18.2146  -19.5655
            28  C1x C    28.4416  -16.8786
            29  N1c N    28.4533  -19.3664
            30  C1a C    28.4416  -14.3907
            31  N1y N    20.3751  -12.6639
            32  C1z C    25.0289  -23.4407
            33  C1y C    26.2755  -21.2806
            34  C1y C    18.0627  -16.5917
            35  C1a C    29.8174  -20.2738
            36  C1a C    29.7470  -18.6699
            37  C1y C    19.2219  -13.2902
            38  C1a C    20.4041  -11.2941
            39  C1y C    26.2755  -22.7265
            40  O2a O    25.0172  -24.7754
            41  C1a C    27.5166  -20.5664
            42  C1z C    18.0511  -15.2630
            43  C1b C    16.9038  -17.2124
            44  C1y C    19.2160  -14.6308
            45  C1a C    18.0628  -12.6112
            46  O1a O    27.5166  -23.4407
            47  C1a C    26.1703  -25.4544
            48  C1a C    16.7634  -15.7723
            49  O1a O    16.9038  -14.1742
            50  C1a C    16.8744  -18.5410
            51  O1a O    20.3633  -15.3039
            52  C1a C    23.8163  -24.1408
            53  O0  O    32.1300  -23.5900
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up
BRACKET     1    30.1000  -24.6400   30.1000  -22.4000
            1    32.7600  -22.4000   32.7600  -24.6400
            1  x
  ORIGINAL  1   53
  REPEAT    1 
///
ENTRY       D06391                      Drug
NAME        Monobasic calcium phosphate hydrate (JP18)
FORMULA     2H2PO4. Ca. H2O
EXACT_MASS  251.9113
MOL_WEIGHT  252.0678
EFFICACY    Pharmaceutic aid (leavening)
DBLINKS     PubChem: 47208048
            LigandBox: D06391
ATOM        12
            1   P1b P    24.3833  -15.4700
            2   O1c O    24.3833  -14.0700
            3   O1c O    24.3833  -16.8700
            4   O1c O    25.8300  -15.4700 #-
            5   O1c O    23.0300  -15.4700
            6   Z   Ca   28.2100  -15.3300 #2+
            7   O0  O    32.4800  -15.3300
            8   P1b P    24.3833  -15.4700
            9   O1c O    24.3833  -16.8700
            10  O1c O    25.8300  -15.4700 #-
            11  O1c O    23.0300  -15.4700
            12  O1c O    24.3833  -14.0700
BOND        8
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
            5     8   9 1
            6     8  10 1
            7     8  11 1
            8     8  12 2
BRACKET     1    21.2800  -17.4300   21.2800  -13.4400
            1    26.8100  -13.4400   26.8100  -17.4300
            1  2
  ORIGINAL  1    1   3   4   5   2
  REPEAT    1    8   9  10  11  12
///
ENTRY       D06392                      Drug
NAME        d-Camphor (JP18);
            d-Camphor (TN)
FORMULA     C10H16O
EXACT_MASS  152.1201
MOL_WEIGHT  152.2334
SOURCE      Cinnamomum camphora [TAX:13429]
REMARK      Same as: C00808
            ATC code: C01EB02
            Chemical structure group: DG00240
            Product (DG00240): D00098<JP>
            Product (mixture): D04840<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipruritic
COMMENT     Component of Camphenic (TN), Sulfur and camphor [DR:D04811]
            In case of crude: Lauraceae (laurel family) Cinnamomum camphora oil
INTERACTION  
DBLINKS     CAS: 464-49-3
            PubChem: 47208049
            ChEBI: 15396
            LigandBox: D06392
            NIKKAJI: J43.294F
ATOM        11
            1   C1z C    25.7598  -15.5616
            2   C1z C    26.3758  -14.4463
            3   C5x C    24.5982  -16.1776
            4   C1x C    27.1094  -15.7967
            5   C1y C    26.3758  -16.6006
            6   C1x C    25.2141  -17.4516
            7   C1x C    27.7663  -16.9878
            8   C1a C    24.8708  -14.6571
            9   C1a C    27.2650  -13.5571
            10  C1a C    25.4866  -13.5571
            11  O5x O    23.4151  -15.7903
BOND        12
            1     1   3 1
            2     1   4 1
            3     3   6 1
            4     4   7 1
            5     5   6 1
            6     5   7 1
            7     1   8 1
            8     2   9 1
            9     2  10 1
            10    3  11 2
            11    1   2 1 #Up
            12    5   2 1 #Up
///
ENTRY       D06393                      Drug
NAME        Carbocysteine (USAN);
            Carbocisteine (INN);
            Mucofan (TN)
FORMULA     C5H9NO4S
EXACT_MASS  179.0252
MOL_WEIGHT  179.1943
REMARK      ATC code: R05CB03
            Chemical structure group: DG01071
            Product (DG01071): D00175<JP>
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 2387-59-9
            PubChem: 47208050
            LigandBox: D06393
ATOM        11
            1   O6a O    36.3300  -16.8000
            2   C6a C    35.1400  -17.5000
            3   C1b C    33.8800  -16.8000
            4   S2a S    32.6900  -17.5000
            5   C1b C    31.5000  -16.8000
            6   C1c C    30.2400  -17.5000
            7   C6a C    29.0500  -16.8000
            8   O6a O    27.8600  -17.5000
            9   O6a O    35.1400  -18.9000
            10  N1a N    30.2400  -18.9000
            11  O6a O    29.0500  -15.4000
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     6  10 1
            10    7  11 2
///
ENTRY       D06394                      Drug
NAME        Dabuzalgron hydrochloride (USAN)
FORMULA     C12H16ClN3O3S. HCl
EXACT_MASS  353.0368
MOL_WEIGHT  354.2527
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
EFFICACY    Overactive bladder agent, alpha1A-Adrenergic receptor partial agonist
COMMENT     Treatment of stress urinary incontinence
TARGET      ADRA1A [HSA:148] [KO:K04135]
INTERACTION  
DBLINKS     CAS: 219311-43-0
            PubChem: 47208051
            LigandBox: D06394
ATOM        21
            1   C8y C    12.1100  -13.8600
            2   C8y C    12.1100  -15.2600
            3   C8x C    13.3224  -15.9600
            4   C8x C    14.5349  -15.2600
            5   C8y C    14.5349  -13.8600
            6   C8y C    13.3224  -13.1600
            7   N1b N    10.8976  -13.1600
            8   S4a S     9.7021  -13.8504
            9   C1a C     8.4896  -14.5504
            10  O3c O    10.4129  -15.0821
            11  O3c O     9.0135  -12.6573
            12  C1a C    13.3224  -11.7602
            13  X   Cl   10.8976  -15.9600
            14  O2a O    15.7660  -13.1490
            15  C1b C    16.9712  -13.8447
            16  C2y C    18.1535  -13.1619
            17  N2x N    18.1535  -11.7619
            18  N1x N    19.4850  -13.5945
            19  C1x C    20.3079  -12.4619
            20  C1x C    19.4850  -11.3292
            21  X   Cl   22.7500  -13.8600
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    6  12 1
            13    2  13 1
            14    5  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   17  20 1
///
ENTRY       D06395                      Drug
NAME        Enadoline hydrochloride (USAN)
FORMULA     C24H32N2O3. HCl
EXACT_MASS  432.218
MOL_WEIGHT  432.9834
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
EFFICACY    Analgesic
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 124439-07-2
            PubChem: 47208052
            LigandBox: D06395
ATOM        30
            1   C8x C    19.8500  -12.8624
            2   C8x C    19.8500  -14.2614
            3   C8y C    21.0616  -14.9608
            4   C8y C    22.2731  -14.2614
            5   C8y C    22.2731  -12.8624
            6   C8x C    21.0616  -12.1629
            7   C8x C    23.6037  -14.6936
            8   C8x C    24.4259  -13.5618
            9   O2x O    23.6037  -12.4301
            10  C1b C    21.0613  -16.3503
            11  C5a C    19.8275  -17.0626
            12  N1c N    18.6225  -16.3668
            13  O5a O    19.8277  -18.4473
            14  C1a C    18.6221  -14.9531
            15  C1y C    17.4427  -17.0480
            16  C1y C    16.2503  -16.3594
            17  C1x C    15.0397  -17.0583
            18  C1z C    15.0396  -18.4561
            19  C1x C    16.2319  -19.1447
            20  C1x C    17.4426  -18.4459
            21  N1y N    16.2502  -14.9530
            22  C1x C    17.3991  -14.1180
            23  C1x C    16.9598  -12.7673
            24  C1x C    15.5396  -12.7676
            25  C1x C    15.1011  -14.1185
            26  O2x O    13.7225  -17.9871
            27  C1x C    12.8681  -19.0934
            28  C1x C    13.6563  -20.2479
            29  C1x C    14.9978  -19.8550
            30  X   Cl   23.8961  -17.3291
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   16  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   21  25 1
            28   18  26 1 #Down
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   18  29 1
            33   15  12 1 #Up
///
ENTRY       D06396                      Drug
NAME        Renzapride (INN)
FORMULA     C16H22ClN3O2
EXACT_MASS  323.1401
MOL_WEIGHT  323.8178
CLASS       Gastrointestinal agent
             DG01763  Propulsive
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
EFFICACY    Anti-emetic, Prokinetic
TARGET      HTR4 [HSA:3360] [KO:K04160]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 112727-80-7
            PubChem: 47208053
            LigandBox: D06396
            NIKKAJI: J367.735D
ATOM        22
            1   N1b N    19.6000  -15.3300
            2   C1y C    20.7900  -16.0300
            3   C1x C    23.5200  -15.4700
            4   C1x C    22.9600  -19.0400
            5   C1x C    21.9100  -18.4100
            6   C1x C    24.0100  -18.4100
            7   C1y C    21.9100  -17.2200
            8   C1x C    22.3300  -16.4500
            9   N1y N    24.0100  -17.2200
            10  C1x C    22.9600  -16.5900
            11  C5a C    17.9900  -16.1700
            12  C8y C    16.8000  -15.4700
            13  C8x C    15.6100  -16.1700
            14  C8y C    14.4200  -15.4700
            15  C8y C    14.4200  -14.0700
            16  C8x C    15.6100  -13.3700
            17  C8y C    16.8000  -14.0700
            18  O5a O    17.9900  -17.5000
            19  O2a O    17.9900  -13.3700
            20  N1a N    13.2300  -13.3700
            21  X   Cl   13.2300  -16.1700
            22  C1a C    17.9900  -11.9700
BOND        24
            1     1   2 1
            2     4   5 1
            3     4   6 1
            4     5   7 1
            5     6   9 1
            6     7   2 1
            7     7  10 1
            8     8   3 1
            9     8   2 1
            10    9  10 1
            11    9   3 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   12  17 2
            19   11  18 2
            20   17  19 1
            21   15  20 1
            22   14  21 1
            23    1  11 1
            24   19  22 1
///
ENTRY       D06397                      Drug
NAME        Estramustine phosphate sodium hydrate (JAN);
            Estramustine phosphate sodium monohydrate;
            Estracyt (TN);
            Emcyt (TN)
FORMULA     C23H30Cl2NO6P. 2Na. H2O
EXACT_MASS  581.1089
MOL_WEIGHT  582.362
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Therapeutic category: 4219
            ATC code: L01XX11
            Chemical structure group: DG00724
            Product (DG00724): D06397<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Carcinoma of the prostate [DS:H00024]
COMMENT     Active form of prodrug: Estramustine [DR:D04066]
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
            SRD5A2 [HSA:6716] [KO:K12344]
INTERACTION  
DBLINKS     PubChem: 47208054
            LigandBox: D06397
ATOM        36
            1   O0  O    35.9787  -22.9592
            2   C8x C    27.9140  -21.1311
            3   C8y C    27.9140  -22.5072
            4   C8x C    29.1087  -23.1953
            5   C8x C    29.1087  -20.4429
            6   C8y C    30.2963  -21.1311
            7   C8y C    30.2903  -22.5072
            8   C1x C    31.4792  -23.2003
            9   C1x C    32.6741  -22.5173
            10  C1y C    31.4911  -20.4481
            11  C1y C    32.6741  -21.1441
            12  C1x C    32.6966  -18.3991
            13  C1x C    31.4556  -19.0755
            14  C1z C    33.8794  -19.0950
            15  C1y C    33.8629  -20.4633
            16  C1x C    36.2329  -20.4455
            17  C1x C    36.2496  -19.1237
            18  C1y C    35.0728  -18.4252
            19  O2b O    35.0658  -17.0442
            20  C1a C    33.8703  -17.7184
            21  O7a O    26.7225  -23.1960
            22  C7a C    25.5303  -22.5083
            23  N1c N    24.3390  -23.1971
            24  O6a O    25.5296  -21.1322
            25  C1b C    23.1468  -22.5097
            26  C1b C    24.3397  -24.5733
            27  P1b P    35.0588  -15.6681
            28  O1c O    35.0518  -14.2919
            29  O1c O    36.4350  -15.6681 #-
            30  O1c O    33.6826  -15.6681 #-
            31  C1b C    23.1465  -21.1402
            32  X   Cl   21.9516  -20.4504
            33  C1b C    25.5662  -25.2807
            34  X   Cl   25.5667  -26.6699
            35  Z   Na   31.3196  -15.7098 #+
            36  Z   Na   38.2769  -15.7098 #+
BOND        36
            1    18  14 1
            2    15  16 1
            3     7   8 1
            4    18  19 1 #Up
            5     8   9 1
            6    14  20 1 #Up
            7     9  11 1
            8     3  21 1
            9    10   6 1
            10   21  22 1
            11    3   4 1
            12   22  23 1
            13    4   7 2
            14   22  24 2
            15    6   5 2
            16   23  25 1
            17    5   2 1
            18   10  11 1
            19   11  15 1
            20   23  26 1
            21   14  12 1
            22   12  13 1
            23   19  27 1
            24   13  10 1
            25   27  28 2
            26   27  29 1
            27   27  30 1
            28    2   3 2
            29    6   7 1
            30   14  15 1
            31   16  17 1
            32   17  18 1
            33   25  31 1
            34   31  32 1
            35   26  33 1
            36   33  34 1
///
ENTRY       D06398                      Drug
NAME        Tinzaparin sodium (USAN);
            Innohep (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      ATC code: B01AB10
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator
COMMENT     Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9041-08-1
            PubChem: 47208055
            NIKKAJI: J209.198D
///
ENTRY       D06399            Mixture   Drug
NAME        Tegafur, gimeracil and oteracil potassium;
            Ts-1 (TN);
            Teysuno (TN)
COMPONENT   Tegafur [DR:D01244], Gimeracil [DR:D01846], Potassium 2,6-dihydroxytriazinecarboxylate [CPD:C15997]
REMARK      Therapeutic category: 4229
            ATC code: L01BC53
            Product: D06399<JP>
EFFICACY    Antineoplastic, Antimetabolite
INTERACTION  
DBLINKS     PubChem: 47208056
///
ENTRY       D06400                      Drug
NAME        Follitropin delta (USAN);
            Follitropin delta (genetical recombination) (JAN);
            Follitropin alfa/beta;
            Follistim (TN);
            Gonal-F (TN)
COMPONENT   Follitropin alfa (genetical recombination) [DR:D04429], Follitropin beta (genetical recombination) [DR:D04430]
REMARK      Therapeutic category: 2413
            ATC code: G03GA10
            Product: D06400<JP/US>
EFFICACY    Ovulation inducing agent, Follicle stimulating hormone receptor agonist
COMMENT     Consists of Follitropin alfa [DR:D04429] and Follitropin beta [DR:D04430]
            Development of multiple follicles and pregnancy in ovulatory women undergoing assisted reproductive technology
TARGET      FSHR [HSA:2492] [KO:K04247]
DBLINKS     CAS: 146479-72-3
            PubChem: 47208057
///
ENTRY       D06401                      Drug
NAME        Indapamide hydrate;
            Tenaxil (TN)
FORMULA     (C16H16ClN3O3S)2. H2O
EXACT_MASS  748.1307
MOL_WEIGHT  749.6844
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA11
            Chemical structure group: DG00269
            Product (DG00269): D00345<JP/US>
EFFICACY    Antihypertensive, Diuretic, Na+-Cl- symport inhibitor
TARGET      SLC12A3 (TSC) [HSA:6559] [KO:K14426]
INTERACTION  
DBLINKS     PubChem: 47208058
            LigandBox: D06401
ATOM        49
            1   C8x C    24.5477  -14.8319
            2   C8x C    24.5477  -16.2195
            3   C8x C    25.7494  -16.9134
            4   C8x C    26.9513  -16.2195
            5   C8y C    26.9513  -14.8319
            6   C8y C    25.7494  -14.1380
            7   N1y N    28.1531  -14.1380
            8   C1y C    27.6564  -12.7106
            9   C1x C    26.2069  -12.7742
            10  N1b N    29.3549  -14.8319
            11  C5a C    30.5568  -14.1380
            12  C1a C    28.4667  -11.6267
            13  C8y C    31.8015  -14.8565
            14  O5a O    30.5573  -12.7662
            15  C8x C    31.8016  -16.2549
            16  C8x C    33.0104  -16.9526
            17  C8y C    34.2191  -16.2547
            18  C8y C    34.2190  -14.8563
            19  C8x C    33.0102  -14.1585
            20  S4a S    35.4271  -14.1587
            21  X   Cl   35.4287  -16.9529
            22  N1a N    36.6358  -13.4609
            23  O3c O    34.7253  -12.9432
            24  O3c O    36.1208  -15.3604
            25  O0  O    40.9500  -14.7000
            26  C8x C    24.5477  -14.8319
            27  C8x C    24.5477  -16.2195
            28  C8x C    25.7494  -16.9134
            29  C8x C    26.9513  -16.2195
            30  C8y C    26.9513  -14.8319
            31  C8y C    25.7494  -14.1380
            32  C1x C    26.2069  -12.7742
            33  C1y C    27.6564  -12.7106
            34  N1y N    28.1531  -14.1380
            35  N1b N    29.3549  -14.8319
            36  C5a C    30.5568  -14.1380
            37  C8y C    31.8015  -14.8565
            38  C8x C    31.8016  -16.2549
            39  C8x C    33.0104  -16.9526
            40  C8y C    34.2191  -16.2547
            41  C8y C    34.2190  -14.8563
            42  C8x C    33.0102  -14.1585
            43  S4a S    35.4271  -14.1587
            44  N1a N    36.6358  -13.4609
            45  O3c O    34.7253  -12.9432
            46  O3c O    36.1208  -15.3604
            47  X   Cl   35.4287  -16.9529
            48  O5a O    30.5573  -12.7662
            49  C1a C    28.4667  -11.6267
BOND        52
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9   6 1
            11   10  11 1
            12    7  10 1
            13    8  12 1
            14   11  13 1
            15   11  14 2
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   18  20 1
            23   17  21 1
            24   20  22 1
            25   20  23 2
            26   20  24 2
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   30  34 1
            34   34  33 1
            35   33  32 1
            36   32  31 1
            37   35  36 1
            38   34  35 1
            39   33  49 1
            40   36  37 1
            41   36  48 2
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   37  42 1
            48   41  43 1
            49   40  47 1
            50   43  44 1
            51   43  45 2
            52   43  46 2
BRACKET     1    24.1500  -17.7100   24.1500  -10.9200
            1    38.0800  -10.9200   38.0800  -17.7100
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9   8   7  10  11  13  15  16  17  18
            1   19  20  22  23  24  21  14  12
  REPEAT    1   26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
            1   42  43  44  45  46  47  48  49
///
ENTRY       D06402                      Drug
NAME        Sunitinib malate (JAN/USAN);
            Sutent (TN)
FORMULA     C22H27FN4O2. C4H6O5
EXACT_MASS  532.2333
MOL_WEIGHT  532.5612
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX01
            Chemical structure group: DG00712
            Product (DG00712): D06402<JP/US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
  DISEASE   Gastrotintestinal stromal tumor [DS:H01591]
            Renal cell carcinoma [DS:H00021]
            Pancreatic neuroendocrine tumor [DS:H00045]
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            RET [HSA:5979] [KO:K05126]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 341031-54-7
            PubChem: 47208059
            LigandBox: D06402
            NIKKAJI: J2.374.908D
ATOM        38
            1   C8x C    41.1025  -27.7475
            2   C8x C    39.9075  -28.4505
            3   C8y C    39.9075  -29.8564
            4   C8x C    41.1025  -30.5593
            5   C8y C    42.2975  -29.8564
            6   C8y C    42.2975  -28.4505
            7   C2y C    43.7033  -30.2781
            8   C5x C    44.4766  -29.1535
            9   N1x N    43.7033  -28.0288
            10  X   F    38.7126  -30.5593
            11  O5x O    45.8824  -29.1535
            12  C2b C    43.7033  -31.6839
            13  C8y C    44.8983  -32.3869
            14  C8y C    44.8983  -33.7928
            15  C8y C    46.2339  -34.2145
            16  C8y C    47.0071  -33.0899
            17  N4x N    46.2339  -31.9652
            18  C1a C    43.7033  -34.6362
            19  C1a C    48.4130  -33.0899
            20  C5a C    46.2339  -35.6203
            21  O5a O    45.0165  -36.3233
            22  N1b N    47.4514  -36.3233
            23  C1b C    48.6519  -35.6301
            24  C1b C    49.8443  -36.3184
            25  N1c N    51.0404  -35.6276
            26  C1b C    52.2349  -36.3171
            27  C1a C    53.4300  -35.6270
            28  C1b C    51.0404  -34.2148
            29  C1a C    52.2379  -33.5231
            30  C1c C    51.9013  -29.3983
            31  C1b C    53.1022  -30.0910
            32  C6a C    50.7070  -30.0910
            33  O1a O    51.9013  -28.0135
            34  C6a C    54.2965  -29.3983
            35  O6a O    49.5126  -29.3921
            36  O6a O    50.7132  -31.6079
            37  O6a O    55.4909  -30.0910
            38  O6a O    54.2902  -28.0135
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    3  10 1
            12    8  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   14  18 1
            21   16  19 1
            22   15  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   25  28 1
            31   28  29 1
            32   30  31 1
            33   30  32 1
            34   30  33 1 #Up
            35   31  34 1
            36   32  35 1
            37   32  36 2
            38   34  37 1
            39   34  38 2
///
ENTRY       D06403                      Drug
NAME        Ranirestat (JAN/INN)
FORMULA     C17H11BrFN3O4
EXACT_MASS  418.9917
MOL_WEIGHT  420.1893
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Hypoglycemic, Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 147254-64-6
            PubChem: 47208060
            LigandBox: D06403
ATOM        26
            1   N4y N    20.3690  -20.1847
            2   C8y C    20.3690  -21.5268
            3   C5x C    21.5699  -22.2332
            4   N1y N    22.8413  -21.5268
            5   C5x C    22.8413  -20.1847
            6   C1z C    21.6405  -19.4784
            7   O5x O    21.5525  -23.6458
            8   O5x O    24.0677  -19.4833
            9   C1b C    24.0648  -22.2332
            10  C8y C    25.2882  -21.5268
            11  C8y C    26.5305  -22.2443
            12  C8x C    27.7541  -21.5381
            13  C8y C    27.7543  -20.1255
            14  C8x C    26.5120  -19.4079
            15  C8x C    25.2884  -20.1142
            16  X   F    26.5302  -23.6458
            17  X   Br   29.0063  -19.4026
            18  C8x C    19.0926  -19.7700
            19  C8x C    18.3037  -20.8558
            20  C8x C    19.0926  -21.9416
            21  C1x C    22.7914  -18.6621
            22  C5x C    22.3696  -17.3178
            23  N1x N    20.9608  -17.3034
            24  C5x C    20.5117  -18.6388
            25  O5x O    23.1922  -16.2093
            26  O5x O    19.1028  -18.6388
BOND        29
            1     5   6 1
            2     6   1 1
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     4   5 1
            7     3   7 2
            8     5   8 2
            9     4   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 1
            18   13  17 1
            19    1  18 1
            20   18  19 2
            21   19  20 1
            22    2  20 2
            23    6  21 1 #Up
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27    6  24 1 #Down
            28   22  25 2
            29   24  26 2
///
ENTRY       D06404                      Drug
NAME        Liraglutide (USAN/INN);
            Liraglutide (genetical recombination) (JAN);
            Victoza (TN)
FORMULA     C172H265N43O51
EXACT_MASS  3748.9465
MOL_WEIGHT  3751.202
SEQUENCE    His Ala Glu Gly Thr Phe Thr Ser Asp Val Ser Ser Tyr Leu Glu Gly
            Gln Ala Ala Lys Glu Phe Ile Ala Trp Leu Val Arg Gly Arg Gly
            (-Glu combined: 20)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: A10BJ02
            Product: D06404<JP/US>
            Product (mixture): D11567<JP/US>
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Human glucagon-like peptide 1 (GLP-1) [CPD:C16048] analog
            Adjunctive thrapy to improve glycemic control, with diet and exercise in patients with type II diabetes
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 204656-20-2
            PubChem: 47208061
            ChEBI: 71193
            NIKKAJI: J2.404.888H
///
ENTRY       D06405                      Drug
NAME        Nalfurafine hydrochloride (JAN/USAN)
FORMULA     C28H32N2O5. HCl
EXACT_MASS  512.2078
MOL_WEIGHT  513.025
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1190
            ATC code: V03AX02
            Product: D06405<JP>
EFFICACY    Antipruritic, kappa-Opioid receptor agonist
TARGET      OPRK1 [HSA:4986] [KO:K04214]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 152658-17-8
            PubChem: 47208062
            LigandBox: D06405
ATOM        36
            1   X   Cl   23.1908  -10.2219
            2   C1z C    15.4700  -11.6200
            3   C8y C    15.4700  -10.2900
            4   C1z C    16.6600  -12.3200
            5   C1y C    14.3500  -12.2500
            6   C1x C    16.6600  -10.9900
            7   C8y C    14.3500   -9.6600
            8   C8y C    16.6600   -9.6600
            9   C1y C    17.7800  -11.6200
            10  C1x C    16.6600  -13.5800
            11  O2x O    13.0900  -10.9200
            12  C1y C    14.3500  -13.5800
            13  C1x C    18.9000  -10.9900
            14  C8y C    14.3500   -8.3300
            15  C1x C    17.7800  -10.3600
            16  C8x C    16.6600   -8.3300
            17  N1y N    18.9000  -12.3200
            18  C1x C    15.4700  -14.2800
            19  N1c N    13.3000  -14.2800
            20  C8x C    15.5400   -7.7000
            21  O1a O    13.3000   -7.7000
            22  O1a O    17.9200  -13.2300
            23  C1b C    20.3000  -12.3200
            24  C1y C    21.0000  -13.5100
            25  C1x C    21.0178  -14.9116
            26  C1x C    22.1657  -14.1839
            27  C5a C    12.0450  -13.6595
            28  C1a C    13.3201  -15.6771
            29  C2b C    10.8811  -14.4354
            30  O5a O    12.0243  -12.2526
            31  C2b C     9.5950  -13.7995
            32  C8y C     8.4311  -14.5755
            33  C8x C     8.4311  -15.9755
            34  C8x C     7.0996  -14.1428
            35  C8x C     6.2767  -15.2755
            36  O2x O     7.0996  -16.4081
BOND        41
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 1 #Up
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   25  26 1
            31   19  27 1
            32   19  28 1
            33   27  29 1
            34   27  30 2
            35   29  31 2
            36   31  32 1
            37   32  33 2
            38   32  34 1
            39   34  35 2
            40   35  36 1
            41   33  36 1
///
ENTRY       D06406                      Drug
NAME        Peretinoin (JAN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
EFFICACY    Antineoplastic
DBLINKS     CAS: 81485-25-8
            PubChem: 47208063
            LigandBox: D06406
ATOM        22
            1   C1a C    17.2936  -34.3893
            2   C2c C    18.5079  -33.6881
            3   C2b C    19.7225  -34.3893
            4   C1b C    20.9369  -33.6881
            5   C1b C    22.1514  -34.3893
            6   C2c C    23.3660  -33.6881
            7   C2b C    24.5804  -34.3893
            8   C1b C    25.7949  -33.6881
            9   C1b C    27.0094  -34.3893
            10  C2c C    28.2239  -33.6881
            11  C2b C    29.4383  -34.3893
            12  C2b C    30.6528  -33.6881
            13  C2b C    31.8672  -34.3893
            14  C2c C    33.0818  -33.6881
            15  C2b C    34.2963  -34.3893
            16  C1a C    18.5079  -32.2859
            17  C1a C    23.3660  -32.2860
            18  C1a C    28.2239  -32.2857
            19  C1a C    33.0818  -32.2857
            20  C6a C    35.4849  -33.7026
            21  O6a O    36.6702  -34.3866
            22  O6a O    35.4849  -32.2860
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    2  16 1
            16    6  17 1
            17   10  18 1
            18   14  19 1
            19   15  20 1
            20   20  21 1
            21   20  22 2
///
ENTRY       D06407                      Drug
NAME        Vandetanib (JAN/USAN/INN);
            Caprelsa (TN)
FORMULA     C22H24BrFN4O2
EXACT_MASS  474.1067
MOL_WEIGHT  475.354
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EX04
            Product: D06407<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Medullary thyroid cancer [DS:H01592]
TARGET      EGFR [HSA:1956] [KO:K04361]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            RET [HSA:5979] [KO:K05126]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582], ABCB1 [HSA:5243]
DBLINKS     CAS: 443913-73-3
            PubChem: 47208064
            ChEBI: 49960
            PDB-CCD: ZD6
            LigandBox: D06407
            NIKKAJI: J1.720.281B
ATOM        30
            1   N1y N    27.1600  -17.7800
            2   C1x C    27.1600  -19.1800
            3   C1x C    25.9700  -19.8800
            4   C1y C    24.7100  -19.1800
            5   C1x C    24.7100  -17.7800
            6   C1x C    25.9700  -17.0800
            7   C1b C    23.5200  -19.8800
            8   O2a O    22.3300  -19.1800
            9   C8y C    21.1400  -19.8800
            10  C8y C    21.1400  -21.2800
            11  C8x C    19.8800  -21.9800
            12  C8y C    18.6900  -21.2800
            13  C8y C    18.6900  -19.8800
            14  C8x C    19.8800  -19.1800
            15  C8y C    17.5000  -21.9800
            16  N5x N    16.2400  -21.2800
            17  C8x C    16.2400  -19.8800
            18  N5x N    17.5000  -19.1800
            19  N1b N    17.5000  -23.3800
            20  C8y C    18.6900  -24.0800
            21  C8x C    19.8800  -23.3800
            22  C8x C    21.1400  -24.0800
            23  C8y C    21.1400  -25.4800
            24  C8x C    19.9500  -26.1800
            25  C8y C    18.6900  -25.4800
            26  X   Br   22.3300  -26.1800
            27  X   F    17.5000  -26.1800
            28  O2a O    22.3300  -21.9800
            29  C1a C    23.5200  -21.2800
            30  C1a C    28.3500  -17.0800
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   20  25 2
            29   23  26 1
            30   25  27 1
            31   10  28 1
            32   28  29 1
            33    1  30 1
///
ENTRY       D06408                      Drug
NAME        Zinc acetate (USP);
            Zinc acetate hydrate (JAN);
            Zinc acetate dihydrate;
            Galzin (TN)
FORMULA     (C2H3O2)2. 2H2O. Zn
EXACT_MASS  217.9769
MOL_WEIGHT  219.5276
REMARK      Therapeutic category: 3929
            ATC code: A16AX05
            Product: D06408<JP/US>
EFFICACY    Antidote (copper)
  DISEASE   Wilson disease [DS:H00210]
INTERACTION  
DBLINKS     CAS: 5970-45-6
            PubChem: 47208065
            LigandBox: D06408
            NIKKAJI: J138.762F
ATOM        11
            1   C1a C    26.0724  -18.5285
            2   C6a C    27.2848  -17.8285
            3   O6a O    28.4973  -18.5285 #-
            4   O6a O    27.2848  -16.4285
            5   Z   Zn   32.3926  -17.6937 #2+
            6   O0  O    38.3789  -17.4305
            7   C1a C    26.0724  -18.5285
            8   C6a C    27.2848  -17.8285
            9   O6a O    27.2848  -16.4285
            10  O6a O    28.4973  -18.5285 #-
            11  O0  O    38.3789  -17.4305
BOND        6
            1     2   4 2
            2     1   2 1
            3     2   3 1
            4     8   9 2
            5     7   8 1
            6     8  10 1
BRACKET     1    23.9400  -19.3900   23.9400  -15.4700
            1    29.4700  -15.4700   29.4700  -19.3900
            1  2
  ORIGINAL  1    1   2   4   3
  REPEAT    1    7   8   9  10
            2    35.9800  -18.3400   35.9800  -16.3100
            2    38.9900  -16.3100   38.9900  -18.3400
            2  2
  ORIGINAL  2    6
  REPEAT    2   11
///
ENTRY       D06409                      Drug
NAME        Bevacizumab (USAN);
            Bevacizumab (genetical recombination) (JAN);
            Bevacizumab (genetical recombination) [Bevacizumab biosimilar 1] (JAN);
            Bevacizumab (genetical recombination) [Bevacizumab biosimilar 2] (JAN);
            Bevacizumab (genetical recombination) [Bevacizumab biosimilar 3] (JAN);
            Bevacizumab (genetical recombination) [Bevacizumab biosimilar 4] (JAN);
            Bevacizumab-awwb;
            Bevacizumab-bvzr;
            Avastin (TN);
            Mvasi (TN)
FORMULA     C6638H10160N1720O2108S44
EXACT_MASS  149104.8407
MOL_WEIGHT  149196.8162
REMARK      Therapeutic category: 4291
            ATC code: L01FG01 S01LA08
            Product: D06409<JP/US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Anti-VEGF antibody
  DISEASE   Colorectal cancer [DS:H00020]
            Non-squamous non-small cell lung cancer [DS:H00014]
            Glioblastoma [DS:H00042]
            Renal cell carcinoma [DS:H00021]
            Cervical cancer [DS:H00030]
            Epithelial ovarian cancer [DS:H00027]
            Fallopian tube cancer [DS:H01554]
            Primary peritoneal cancer [DS:H01665]
            Hepatocellular carcinoma [DS:H00048]
COMMENT     Monoclonal antibody
TARGET      VEGFA [HSA:7422] [KO:K05448]
INTERACTION  
DBLINKS     CAS: 216974-75-3
            PubChem: 47208066
            NIKKAJI: J2.239.973J
///
ENTRY       D06410                      Drug
NAME        Thrombomodulin alfa (USAN/INN);
            Thrombomodulin alfa (genetical recombination) (JAN)
FORMULA     C2230H3357N633O718S50
EXACT_MASS  52090.1667
MOL_WEIGHT  52124.5759
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
REMARK      Therapeutic category: 3339
            Product: D06410<JP>
EFFICACY    Anticoagulant
COMMENT     recombinant Thrombomodulin [KO:K03907]
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 120313-91-9
            PubChem: 47208067
///
ENTRY       D06412                      Drug
NAME        Aliskiren fumarate (JAN/USAN);
            Aliskiren hemifumarate;
            Tekturna (TN)
FORMULA     (C30H53N3O6)2. C4H4O4
EXACT_MASS  1218.7978
MOL_WEIGHT  1219.5888
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09XA02
            Chemical structure group: DG00352
            Product (DG00352): D06412<JP/US>
            Product (mixture): D10289<US>
EFFICACY    Antihypertensive, Renin inhibitor
  DISEASE   Hypertension [DS:H01633]
TARGET      REN [HSA:5972] [KO:K01380]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 173334-58-2
            PubChem: 47208068
            ChEBI: 53777
            LigandBox: D06412
ATOM        86
            1   C6a C    33.7005  -19.8340
            2   C2b C    34.9177  -19.1312
            3   C2b C    36.1351  -19.8340
            4   C6a C    37.3523  -19.1312
            5   O6a O    38.5716  -19.8352
            6   O6a O    37.3523  -17.7256
            7   O6a O    32.4832  -19.1312
            8   O6a O    33.7005  -21.2396
            9   C8x C    34.3000  -11.9000
            10  C8y C    34.3000  -13.3000
            11  C8x C    35.4900  -14.0000
            12  C8y C    36.7500  -13.3000
            13  C8y C    36.7500  -11.9000
            14  C8x C    35.4900  -11.2000
            15  O2a O    37.9400  -11.2000
            16  C1a C    39.0600  -11.9000
            17  C1b C    33.1800  -14.0000
            18  O2a O    37.9400  -14.0000
            19  C1b C    39.1300  -13.3000
            20  C1b C    40.3900  -14.0000
            21  C1b C    41.5800  -13.3000
            22  O2a O    42.7700  -14.0000
            23  C1a C    43.9600  -13.3000
            24  C1c C    31.9900  -13.3000
            25  C1b C    30.8000  -14.0000
            26  C1c C    29.6100  -13.3000
            27  C1c C    28.3500  -14.0000
            28  C1b C    27.1600  -13.3000
            29  C1c C    25.9700  -14.0000
            30  C5a C    24.7800  -13.3000
            31  N1b N    23.5900  -14.0000
            32  C1b C    22.4000  -13.3000
            33  C1d C    21.2100  -14.0000
            34  C5a C    20.0200  -13.3000
            35  N1a N    18.8300  -14.0000
            36  O5a O    24.7800  -11.9000
            37  O5a O    20.0200  -11.9000
            38  C1c C    25.9700  -15.1900
            39  C1a C    24.7800  -15.7500
            40  C1a C    27.1600  -15.7500
            41  O1a O    28.3500  -15.4000
            42  N1a N    29.6100  -11.9000
            43  C1c C    31.9900  -11.3400
            44  C1a C    33.1800  -10.6400
            45  C1a C    30.8000  -10.7100
            46  C1a C    20.2300  -14.9800
            47  C1a C    22.1900  -14.9800
            48  C8x C    34.3000  -11.9000
            49  C8y C    34.3000  -13.3000
            50  C8x C    35.4900  -14.0000
            51  C8y C    36.7500  -13.3000
            52  C8y C    36.7500  -11.9000
            53  C8x C    35.4900  -11.2000
            54  O2a O    37.9400  -11.2000
            55  C1a C    39.0600  -11.9000
            56  O2a O    37.9400  -14.0000
            57  C1b C    39.1300  -13.3000
            58  C1b C    40.3900  -14.0000
            59  C1b C    41.5800  -13.3000
            60  O2a O    42.7700  -14.0000
            61  C1a C    43.9600  -13.3000
            62  C1b C    33.1800  -14.0000
            63  C1c C    31.9900  -13.3000
            64  C1b C    30.8000  -14.0000
            65  C1c C    29.6100  -13.3000
            66  C1c C    28.3500  -14.0000
            67  C1b C    27.1600  -13.3000
            68  C1c C    25.9700  -14.0000
            69  C5a C    24.7800  -13.3000
            70  N1b N    23.5900  -14.0000
            71  C1b C    22.4000  -13.3000
            72  C1d C    21.2100  -14.0000
            73  C5a C    20.0200  -13.3000
            74  N1a N    18.8300  -14.0000
            75  O5a O    20.0200  -11.9000
            76  C1a C    20.2300  -14.9800
            77  C1a C    22.1900  -14.9800
            78  O5a O    24.7800  -11.9000
            79  C1c C    25.9700  -15.1900
            80  C1a C    24.7800  -15.7500
            81  C1a C    27.1600  -15.7500
            82  O1a O    28.3500  -15.4000
            83  N1a N    29.6100  -11.9000
            84  C1c C    31.9900  -11.3400
            85  C1a C    33.1800  -10.6400
            86  C1a C    30.8000  -10.7100
BOND        85
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     1   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   10  17 1
            17   12  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   17  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   30  36 2
            36   34  37 2
            37   38  39 1
            38   38  40 1
            39   29  38 1 #Up
            40   27  41 1 #Up
            41   26  42 1 #Up
            42   43  44 1
            43   43  45 1
            44   24  43 1 #Up
            45   33  46 1
            46   33  47 1
            47   48  49 2
            48   49  50 1
            49   50  51 2
            50   51  52 1
            51   52  53 2
            52   48  53 1
            53   52  54 1
            54   54  55 1
            55   49  62 1
            56   51  56 1
            57   56  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74   69  78 2
            75   73  75 2
            76   79  80 1
            77   79  81 1
            78   68  79 1 #Up
            79   66  82 1 #Up
            80   65  83 1 #Up
            81   84  85 1
            82   84  86 1
            83   63  84 1 #Up
            84   72  76 1
            85   72  77 1
BRACKET     1    17.2200  -17.0800   17.2200   -9.8700
            1    45.4300   -9.8700   45.4300  -17.0800
            1  2
  ORIGINAL  1    9  10  11  12  13  14  15  16  18  19  20  21  22  23  17  24
            1   25  26  27  28  29  30  31  32  33  34  35  37  46  47  36  38
            1   39  40  41  42  43  44  45
  REPEAT    1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            1   80  81  82  83  84  85  86
///
ENTRY       D06413                      Drug
NAME        Nilotinib hydrochloride hydrate (JAN);
            Nilotinib monohydrochloride monohydrate;
            Tasigna (TN)
FORMULA     C28H22F3N7O. HCl. H2O
EXACT_MASS  583.171
MOL_WEIGHT  583.992
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA03
            Chemical structure group: DG00716
            Product (DG00716): D06413<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
            Chronic myelogenous leukemia (Philadelphia chromosome positive) [DS:H00004]
TARGET      BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            KIT (CD117) [HSA:3815] [KO:K05091]
  NETWORK   N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 47208069
            LigandBox: D06413
ATOM        41
            1   C8y C    32.4721  -18.1486
            2   C8x C    32.4721  -16.7459
            3   C8y C    31.2798  -16.0446
            4   C8x C    30.0173  -16.7459
            5   C8y C    30.0173  -18.1486
            6   C8x C    31.2798  -18.8499
            7   N1b N    28.8250  -18.8499
            8   C5a C    27.6328  -18.1486
            9   C8y C    26.4405  -18.8499
            10  C8x C    25.1779  -18.1486
            11  C8y C    23.9857  -18.8499
            12  C8y C    23.9857  -20.2525
            13  C8x C    25.1779  -20.9539
            14  C8x C    26.4405  -20.2525
            15  N1b N    22.7934  -18.2187
            16  C8y C    21.5309  -18.9199
            17  N5x N    20.3387  -18.2187
            18  C8y C    19.1464  -18.9199
            19  C8x C    19.1464  -20.3227
            20  C8x C    20.3387  -21.0240
            21  N5x N    21.5309  -20.3227
            22  C8y C    17.8841  -18.2187
            23  C8x C    17.8841  -16.8161
            24  N5x N    16.6918  -16.1147
            25  C8x C    15.4995  -16.8161
            26  C8x C    15.4995  -18.2187
            27  C8x C    16.6918  -18.9199
            28  C1a C    22.7934  -20.9539
            29  O5a O    27.6326  -16.7207
            30  C8x C    33.7016  -20.2382
            31  N4y N    33.6900  -18.8385
            32  N5x N    35.0363  -20.6599
            33  C8y C    35.8498  -19.5208
            34  C8x C    35.0176  -18.3950
            35  C1d C    31.2973  -14.6211
            36  X   F    29.8274  -14.6211
            37  C1a C    37.2325  -19.5095
            38  X   F    32.6271  -14.6211
            39  X   F    31.2973  -13.2212
            40  X   Cl   31.1503  -21.2102
            41  O0  O    31.5001  -23.5201
BOND        43
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19   12  13 1
            20   13  14 2
            21   14   9 1
            22   11  15 1
            23    5   7 1
            24   15  16 1
            25    7   8 1
            26   12  28 1
            27    1   2 2
            28    8   9 1
            29    2   3 1
            30   16  17 2
            31   17  18 1
            32    8  29 2
            33   30  31 1
            34    1  31 1
            35   30  32 2
            36   32  33 1
            37   33  34 2
            38   31  34 1
            39    3  35 1
            40   35  36 1
            41   33  37 1
            42   35  38 1
            43   35  39 1
///
ENTRY       D06414                      Drug
NAME        Dasatinib (USAN);
            Dasatinib hydrate (JAN);
            Sprycel (TN)
FORMULA     C22H26ClN7O2S. H2O
EXACT_MASS  505.1663
MOL_WEIGHT  506.0208
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02950  FMO3 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA02
            Chemical structure group: DG00714
            Product (DG00714): D03658<JP> D06414<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
            Acute lymphoblastic leukemia (Philadelphia chromosome positive) [DS:H00001]
TARGET      BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
            KIT (CD117) [HSA:3815] [KO:K05091]
            SRC [HSA:6714] [KO:K05704]
            LCK [HSA:3932] [KO:K05856]
            YES1 [HSA:7525] [KO:K05705]
            FYN [HSA:2534] [KO:K05703]
            EPHA2 [HSA:1969] [KO:K05103]
            PDGFRB [HSA:5159] [KO:K05089]
  NETWORK   N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576], FMO3 [HSA:2328], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 863127-77-9
            PubChem: 47208070
            ChEBI: 70839
            LigandBox: D06414
ATOM        34
            1   C8y C    13.3022   -5.7416
            2   N5x N    13.3022   -7.1418
            3   C8y C    14.5147   -7.8419
            4   N5x N    15.7274   -7.1418
            5   C8y C    15.7274   -5.7416
            6   C8x C    14.5147   -5.0414
            7   N1b N    12.0896   -5.0414
            8   C8y C    10.8769   -5.7441
            9   S2x S     9.7404   -4.9261
            10  C8y C     8.6113   -5.7541
            11  C8x C     9.0499   -7.0839
            12  N5x N    10.4500   -7.0777
            13  C1a C    14.5147   -9.2418
            14  N1y N    16.9587   -5.0304
            15  C1x C    18.1641   -5.7263
            16  C1x C    19.3766   -5.0260
            17  N1y N    19.3766   -3.6258
            18  C1x C    18.1712   -2.9300
            19  C1x C    16.9586   -3.6302
            20  C1b C    20.5947   -2.9223
            21  C1b C    21.8068   -3.6219
            22  O1a O    22.9858   -2.9409
            23  C5a C     7.4654   -4.9082
            24  N1b N     6.1887   -5.4834
            25  C8y C     5.0522   -4.6655
            26  O5a O     7.4740   -3.5160
            27  C8y C     5.0522   -3.2653
            28  C8x C     3.8396   -2.5652
            29  C8x C     2.6270   -3.2653
            30  C8x C     2.6270   -4.6655
            31  C8y C     3.8396   -5.3656
            32  X   Cl    6.2453   -2.5768
            33  C1a C     3.8394   -6.7900
            34  O0  O    20.3032   -8.7519
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   10  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   25  31 2
            35   27  32 1
            36   31  33 1
///
ENTRY       D06415                      Drug
NAME        Meningococcal polysaccharide vaccine group C
EFFICACY    Active immunization (meningococcal)
DBLINKS     PubChem: 47208071
///
ENTRY       D06416            Mixture   Drug
NAME        Cresol solution (JP18)
COMPONENT   Saponated cresol solution [DR:D06417], Water [DR:D00001]
EFFICACY    Disinfectant
COMMENT     Cresol solution is included 1.25-1.60 volume percent Cresol [DR:D01960]
DBLINKS     PubChem: 47208072
///
ENTRY       D06417            Mixture   Drug
NAME        Saponated cresol solution (JP18);
            Saponated cresol solution (TN)
COMPONENT   Cresol [DR:D01960], Vegetable oil, (Potassium hydroxide [DR:D01168] | Sodium hydroxide [DR:D01169]), Water [DR:D00001]
REMARK      Therapeutic category: 2616 7325
            Product: D06417<JP>
EFFICACY    Disinfectant
COMMENT     Saponated cresol solution is included 42-52 volume percent Cresol [DR:D01960]
DBLINKS     PubChem: 47208073
///
ENTRY       D06418                      Drug
NAME        Macrogol ointment (JP18);
            Solbanon (TN)
FORMULA     H2O(C2H4O)n
REMARK      Therapeutic category: 7123
            ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
EFFICACY    Pharmaceutic aid (ointment base)
COMMENT     Combination of macrogol 400 [DR:D06419] and macrogol 4000 [DR:D06421]
DBLINKS     CAS: 25322-68-3
            PubChem: 47208074
            LigandBox: D06418
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    32.8749  -21.4900
            2   C1b C    34.0873  -22.1900
            3   C1b C    35.2997  -21.4900
            4   O1a O    37.6173  -22.1815
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    31.9900  -22.7500   31.9900  -20.7200
            1    35.7000  -20.7200   35.7000  -22.7500
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D06419                      Drug
NAME        Macrogol 400 (JP18);
            Macrogol 400 (TN)
FORMULA     H2O(C2H4O)n
REMARK      Therapeutic category: 7123
            ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 25322-68-3
            PubChem: 47208075
            LigandBox: D06419
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    35.3500  -22.7500
            2   C1b C    36.6100  -23.4500
            3   C1b C    37.8000  -22.7500
            4   O1a O    40.2500  -23.4500
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    34.3700  -24.0800   34.3700  -21.9800
            1    38.2900  -21.9800   38.2900  -24.0800
            1  n
  ORIGINAL  1    1   2   3
  REPEAT    1 
///
ENTRY       D06420                      Drug
NAME        Macrogol 1500 (JP18);
            Macrogol 1500 (TN)
FORMULA     H2O(C2H4O)n
REMARK      Therapeutic category: 7123
            ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 25322-68-3
            PubChem: 47208076
            LigandBox: D06420
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    19.4124  -24.6400
            2   C1b C    20.6249  -25.3400
            3   C1b C    21.8373  -24.6400
            4   O1a O    24.1697  -25.3400
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    18.5500  -25.9700   18.5500  -23.7300
            1    22.3300  -23.7300   22.3300  -25.9700
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D06421                      Drug
NAME        Macrogol 4000 (JP18);
            Macrogol 4000 (TN)
FORMULA     H2O(C2H4O)n
REMARK      Therapeutic category: 7123
            ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
            Product (mixture): D11174<JP>
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 25322-68-3
            PubChem: 47208077
            LigandBox: D06421
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    25.7124  -17.0800
            2   C1b C    26.9249  -17.7800
            3   C1b C    28.1373  -17.0800
            4   O1a O    30.4697  -17.7800
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    24.9200  -18.4100   24.9200  -16.3100
            1    28.7000  -16.3100   28.7000  -18.4100
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D06422                      Drug
NAME        Macrogol 6000 (JP18);
            Macrogol 6000 (TN)
FORMULA     H2O(C2H4O)n
EFFICACY    Pharmaceutic aid (ointment base, water-soluble)
DBLINKS     CAS: 25322-68-3
            PubChem: 47208078
            LigandBox: D06422
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    20.1824  -17.0100
            2   C1b C    21.3949  -17.7100
            3   C1b C    22.6073  -17.0100
            4   O1a O    24.9418  -17.7112
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    19.3900  -18.2000   19.3900  -16.3100
            1    23.0300  -16.3100   23.0300  -18.2000
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D06423                      Drug
NAME        Macrogol 20000 (JP18)
FORMULA     H2O(C2H4O)n
REMARK      ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 25322-68-3
            PubChem: 47208079
            LigandBox: D06423
            NIKKAJI: J335.604C
ATOM        4
            1   O1a O    26.8324  -18.9000
            2   C1b C    28.0449  -19.6000
            3   C1b C    29.2573  -18.9000
            4   O1a O    31.5897  -19.6000
BOND        3
            1     1   2 1
            2     2   3 1
            3     3   4 1
BRACKET     1    25.9700  -20.0900   25.9700  -18.1300
            1    29.6800  -18.1300   29.6800  -20.0900
            1  n
  ORIGINAL  1    2   3   4
  REPEAT    1 
///
ENTRY       D06426                      Drug
NAME        Purified gelatin (JP18)
REMARK      ATC code: B05AA06
            Chemical structure group: DG00181
            Product (DG00181): D00115<JP>
EFFICACY    Hemostatic (local)
DBLINKS     PubChem: 47208082
///
ENTRY       D06428                      Drug
NAME        Gelatin film, absorbable;
            Gelfilm (TN)
REMARK      ATC code: B05AA06
            Chemical structure group: DG00181
            Product (DG00181): D00115<JP>
EFFICACY    Hemostatic (local)
DBLINKS     PubChem: 47208084
///
ENTRY       D06429                      Drug
NAME        Gelatin sponge, absorbable;
            Gelfoam (TN)
REMARK      ATC code: B02BC01 B05AA06
            Chemical structure group: DG00181
            Product (DG00181): D00115<JP>
EFFICACY    Hemostatic (local)
DBLINKS     CAS: 9000-70-8
            PubChem: 47208085
            NIKKAJI: J203.765C
///
ENTRY       D06436                      Drug
NAME        Silodrate (USAN)
FORMULA     Al2Mg2O11Si3. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 12408-47-8
            PubChem: 47208092
///
ENTRY       D06437                      Drug
NAME        Anhydrous dibasic calcium phosphate (JP18)
CLASS       Gastrointestinal agent
             DG01980  Calcium
REMARK      ATC code: A12AA01
            Chemical structure group: DG00134
            Product (DG00134): D00937<JP>
EFFICACY    Supplement (calcium)
INTERACTION  
DBLINKS     PubChem: 47208093
///
ENTRY       D06439                      Drug
NAME        Dental antiformin (JP18)
EFFICACY    Disinfectant (dental)
DBLINKS     PubChem: 47208095
///
ENTRY       D06440                      Drug
NAME        Ether, anesthetic (JP18)
EFFICACY    Anesthetic
DBLINKS     PubChem: 47208096
///
ENTRY       D06441                      Drug
NAME        Collodion (USP)
EFFICACY    Protectant (topical)
DBLINKS     CAS: 9004-70-0
            PubChem: 47208097
            NIKKAJI: J1.308K
///
ENTRY       D06451                      Drug
NAME        Lauromacrogol (JP18)
REMARK      ATC code: A06AD15
            Chemical structure group: DG00076
            Product (DG00076): D03370<US> D06418<JP> D06419<JP> D06420<JP> D06421<JP>
            Product (mixture): D05354<JP>
EFFICACY    Pharmaceutic aid (lubricant, ointment base, solvent, surfactant)
DBLINKS     PubChem: 47208107
///
ENTRY       D06452                      Drug
NAME        Dimethicone 350 (USAN)
EFFICACY    Prosthetic aid (soft tissue)
DBLINKS     CAS: 9006-65-9
            PubChem: 47208108
            NIKKAJI: J2.214.716A
///
ENTRY       D06453                      Drug
NAME        Pentalyte (USAN);
            Tis-U-Sol (TN)
EFFICACY    Electrolyte
DBLINKS     CAS: 9005-27-0
            PubChem: 47208109
///
ENTRY       D06454                      Drug
NAME        Pentastarch (USAN);
            Pentaspan (TN)
EFFICACY    Plasma volume expander
COMMENT     Leukopheresis adjunct (red cell sedimenting agent)
DBLINKS     CAS: 9005-27-0
            PubChem: 47208110
///
ENTRY       D06455            Crude     Drug
NAME        Capsicum tincture (JP18);
            Capsicum extract;
            Capsicum tincture (TN)
COMPONENT   Capsaicin [CPD:C06866], Dihydrocapsaicin [CPD:C16952], Carotenoid pigments, Capsanthin [CPD:C08584], Capsi-amide [CPD:C17515], Capsianside A [CPD:C17516], all-trans-beta-Carotene, Ascorbic acid [CPD:C00072], beta Carotene [CPD:C02094]
SOURCE      Capsicum annuum [TAX:4072]
REMARK      Therapeutic category: 2649
            Product: D06455<JP>
            Product (mixture): D08723<JP>
EFFICACY    Skin irritant
COMMENT     Solanaceae (nightshade family) Capsicum seed and mature fruit (dried)
            Major component: Capsaicin [CPD:C06866]
DBLINKS     PubChem: 47208111
///
ENTRY       D06456                      Drug
NAME        Cellulose, oxidized regenerated (USP);
            Surgicel absorbable hemostat (TN)
REMARK      ATC code: B02BC02
            Chemical structure group: DG00168
            Product (DG00168): D03436<JP>
EFFICACY    Hemostatic (local)
TARGET      HBA [HSA:3039 3040] [KO:K13822]
            HBB [HSA:3043] [KO:K13823]
DBLINKS     PubChem: 47208112
///
ENTRY       D06457                      Drug
NAME        Gonadotropin, chorionic (USP);
            Human chorionic gonadotrophin (JP18);
            HCG (TN);
            A.P.L. (TN);
            Pregnyl (TN)
SEQUENCE    (A chain) Ala Pro Asp Val Gln Asp Cys Pro Glu Cys Thr Leu Gln Glu
            Asn Pro Phe Phe Ser Gln Pro Gly Ala Pro Ile Leu Gln Cys Met Gly
            Cys Cys Phe Ser Arg Ala Tyr Pro Thr Pro Leu Arg Ser Lys Lys Thr
            Met Leu Val Gln Lys Asn Val Thr Ser Glu Ser Thr Cys Cys Val Ala
            Lys Ser Tyr Asn Arg Val Thr Val Met Gly Gly Phe Lys Val Glu Asn
            His Thr Ala Cys His Cys Ser Thr Cys Tyr Tyr His Lys Ser
            (B chain) Ser Lys Glu Pro Leu Arg Pro Arg Cys Arg Pro Ile Asn Ala
            Thr Leu Ala Val Glu Lys Glu Gly Cys Pro Val Cys Ile Thr Val Asn
            Thr Thr Ile Cys Ala Gly Tyr Cys Pro Thr Met Thr Arg Val Leu Gln
            Gly Val Leu Pro Ala Leu Pro Gln Val Val Cys Asn Tyr Arg Asp Val
            Arg Phe Glu Ser Ile Arg Leu Pro Gly Cys Pro Arg Gly Val Asn Pro
            Val Val Ser Tyr Ala Val Ala Leu Ser Cys Gln Cys Ala Leu Cys Arg
            Arg Ser Thr Thr Asp Cys Gly Gly Pro Lys Asp His Pro Leu Thr Cys
            Asp Asp Pro Arg Phe Gln Asp Ser Ser Ser Ser Lys Ala Pro Pro Pro
            Ser Leu Pro Ser Pro Ser Arg Leu Pro Gly Pro Ser Asp Thr Pro Ile
            Leu Pro Gln
  TYPE      Peptide
REMARK      Same as: C18185
            Therapeutic category: 2413
            ATC code: G03GA01
            Product: D06457<JP/US>
EFFICACY    Ovulation inducing agent, Luteinizing hormone/choriogonadotropin receptor agonist, Follicle stimulating hormone receptor agonist
TARGET      LHCGR [HSA:3973] [KO:K04248]
            FSHR [HSA:2492] [KO:K04247]
INTERACTION  
DBLINKS     CAS: 9002-61-3
            PubChem: 47208113
///
ENTRY       D06458                      Drug
NAME        Globulin, immune (USP);
            Human normal immunoglobulin (JP18);
            Gamma globulin (TN);
            Bay gam (TN);
            Hyqvia (TN)
REMARK      Therapeutic category: 6343
            ATC code: J06BA01
            Product: D06458<JP>
            Product (mixture): D08806<JP>
EFFICACY    Immunizing agent (passive), Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     CAS: 89957-37-9
            PubChem: 47208114
///
ENTRY       D06459                      Drug
NAME        Purified human menopausal gonadotrophin (JAN);
            Human menopausal gonadotrophin, purified
REMARK      Therapeutic category: 2413
            ATC code: G03GA02
            Chemical structure group: DG00472
            Product (DG00472): D02692<JP> D06459<JP>
EFFICACY    Ovulation inducing agent, Luteinizing hormone/choriogonadotropin receptor agonist, Follicle stimulating hormone receptor agonist
TARGET      LHCGR [HSA:3973] [KO:K04248]
            FSHR [HSA:2492] [KO:K04247]
INTERACTION  
DBLINKS     CAS: 61489-71-2
            PubChem: 47208115
///
ENTRY       D06460                      Drug
NAME        Polycarbophil (USP/INN);
            Noveon AA-1 (TN)
EFFICACY    Laxative
DBLINKS     CAS: 9003-97-8
            PubChem: 47208116
            NIKKAJI: J2.215.157F
///
ENTRY       D06461            Crude     Drug
NAME        Mentha oil (JP18);
            Mentha oil (TN)
COMPONENT   l-Menthol [CPD:C00400], (-)-Menthyl acetate [CPD:C09870], l-Menthone [CPD:C00843], 1,8-cineole [CPD:C09844], beta-caryophyllene [CPD:C09629], Isomenthone [CPD:C11952], Germacrene-D [CPD:C16142], Piperitone [CPD:C09885], Pulegone [CPD:C09893], alpha-Pinene [CPD:C09880], d-Limonene [CPD:C06078]
SOURCE      Mentha arvensis [TAX:292239]
REMARK      Therapeutic category: 7149
            Product: D06461<JP>
            Product (mixture): D10746<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Lamiaceae (mint family) Mentha arvensis aerial part oil
            Major component: l-Menthol [CPD:C00400]
DBLINKS     CAS: 68917-18-0
            PubChem: 47208117
///
ENTRY       D06462            Crude     Drug
NAME        Castor oil (JP18/USP);
            Castor oil (TN)
COMPONENT   Ricinoleic acid [CPD:C08365], 9,10-Dihtdroxystearic acid
SOURCE      Ricinus communis L. [TAX:3988]
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2356
            ATC code: A06AB05
            Chemical structure group: DG00071
            Product (DG00071): D06462<JP> D03418<JP>
            Product (mixture): D04798<JP>
EFFICACY    Laxative
COMMENT     Euphorbiaceae (spurge family) Ricinus communis L. seed
INTERACTION  
DBLINKS     CAS: 8001-79-4
            PubChem: 47208118
            ChEBI: 140618
            NIKKAJI: J203.720C
///
ENTRY       D06463                      Drug
NAME        Lumiliximab (USAN/INN);
            Gomiliximab (USAN)
FORMULA     C6850H10656N1824O2106S50
EXACT_MASS  153764.8843
MOL_WEIGHT  153860.1108
EFFICACY    Antiallergic, Antiasthmatic, Antineoplastic, Anti-CD23 antibody
COMMENT     Monoclonal antibody
            Treatment of allergic asthma, allergic rhinitis, and chronic lymphocytic leukemia
TARGET      CD23 [HSA:2208] [KO:K06468]
DBLINKS     CAS: 357613-86-6
            PubChem: 47208119
///
ENTRY       D06465                      Drug
NAME        Chlorophyllin copper complex sodium (USP);
            Sodium copper chlorophyllin (JAN);
            Derifil (TN)
FORMULA     C34H31N4O6. Cu. 3Na
EXACT_MASS  723.1233
MOL_WEIGHT  724.1484
EFFICACY    Deodorizer
DBLINKS     CAS: 11006-34-1
            PubChem: 47208121
            LigandBox: D06465
ATOM        48
            1   Z   Na   35.1261  -18.8304 #+
            2   Z   Na   35.1958  -20.5060 #+
            3   Z   Na   35.1958  -22.2514 #+
            4   C8y C    24.0953  -17.0152
            5   N4x N    24.0953  -18.4115 #-
            6   N5x N    26.5138  -18.4115
            7   C8y C    26.5138  -17.0152
            8   C8x C    25.3045  -16.3171
            9   N4x N    26.5138  -20.8301 #-
            10  C8y C    27.9101  -20.8301
            11  C8y C    28.6082  -19.6207
            12  C8y C    27.9101  -18.4115
            13  C8y C    22.6990  -18.4115
            14  C8x C    22.0009  -19.6207
            15  C8y C    22.6990  -20.8301
            16  N5x N    24.0953  -20.8301
            17  C8y C    24.0953  -22.2264
            18  C8x C    25.3045  -22.9245
            19  C8y C    26.5138  -22.2264
            20  C8y C    22.0009  -17.2024
            21  C8y C    22.8861  -16.3171
            22  C1y C    27.7229  -16.3171
            23  C1y C    28.6082  -17.2024
            24  C8y C    22.0009  -22.0393
            25  C8y C    22.8753  -22.9306
            26  C8y C    27.7526  -22.9414
            27  C8y C    28.6251  -22.0690
            28  C1a C    20.6153  -22.2151
            29  C1b C    22.6842  -24.3278
            30  C1a C    21.3980  -24.8529
            31  C1a C    27.9357  -24.3300
            32  C1b C    29.8469  -16.5036
            33  C1b C    31.0661  -17.2220
            34  C6a C    32.2821  -16.5344
            35  O6a O    33.5061  -17.2555
            36  O6a O    32.2943  -15.1690 #-
            37  C1a C    27.9053  -14.9324
            38  C1b C    29.8424  -18.9003
            39  C6a C    31.0518  -19.5984
            40  O6a O    32.2610  -18.9003 #-
            41  O6a O    31.0518  -20.9945
            42  C6a C    29.8441  -22.7373
            43  O6a O    31.0518  -22.0362 #-
            44  O6a O    29.7898  -24.1153
            45  C2b C    20.6194  -17.0206
            46  C2a C    19.7666  -18.1322
            47  C1a C    22.7025  -14.9229
            48  Z   Cu   25.1300  -19.7400 #2+
BOND        48
            1     4   5 1
            2     6   7 1
            3     7   8 2
            4     4   8 1
            5     9  10 1
            6    10  11 2
            7    11  12 1
            8     6  12 2
            9     5  13 1
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  18 1
            15   18  19 2
            16   19   9 1
            17   13  20 2
            18    4  21 2
            19   21  20 1
            20    7  22 1
            21   12  23 1
            22   22  23 1
            23   15  24 1
            24   17  25 1
            25   24  25 2
            26   19  26 1
            27   10  27 1
            28   27  26 2
            29   24  28 1
            30   25  29 1
            31   29  30 1
            32   26  31 1
            33   23  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   22  37 1
            39   11  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 2
            43   27  42 1
            44   42  43 1
            45   42  44 2
            46   20  45 1
            47   45  46 2
            48   21  47 1
///
ENTRY       D06466                      Drug
NAME        Freeze-dried BCG vaccine (for percutaneous use) (JP18);
            Immunobladder (TN)
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6311 6391
            ATC code: L03AX03
            Chemical structure group: DG00738
            Product (DG00738): D03063<US> D06466<JP>
EFFICACY    Antineoplastic, Active immunization (tuberculosis)
  DISEASE   Prevention of tuberculosis [DS:H00342]
INTERACTION  
DBLINKS     PubChem: 47208122
///
ENTRY       D06467                      Drug
NAME        Whole human blood (JP18);
            Stored whole blood CPD (TN)
REMARK      Therapeutic category: 6341
            Product: D06467<JP>
EFFICACY    Replenisher (blood)
DBLINKS     PubChem: 47208123
///
ENTRY       D06468                      Drug
NAME        Isopaque (JAN)
EFFICACY    Diagnostic aid (ionic contrast medium)
DBLINKS     PubChem: 47208124
///
ENTRY       D06469                      Drug
NAME        Lysine hydrochloride
FORMULA     C6H14N2O2. HCl
EXACT_MASS  182.0822
MOL_WEIGHT  182.6485
EFFICACY    Supplement (lysine)
DBLINKS     PubChem: 47208125
            LigandBox: D06469
ATOM        11
            1   C1c C    18.6200  -16.5900
            2   C1b C    19.8800  -15.8900
            3   C6a C    17.5000  -15.8200
            4   C1b C    21.0700  -16.5900
            5   O6a O    16.2400  -16.5200
            6   O6a O    17.5000  -14.4200
            7   C1b C    22.2600  -15.9600
            8   C1b C    23.5200  -16.6600
            9   N1a N    24.7100  -15.9600
            10  N1a N    18.5534  -17.9884
            11  X   Cl   28.4900  -16.0300
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
///
ENTRY       D06475                      Drug
NAME        Adsorbed hepatitis B vaccine (JP18);
            Bimmugen (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BC01
            Product: D06475<JP/US>
EFFICACY    Active immunization (hepatitis B)
INTERACTION  
DBLINKS     PubChem: 47208131
///
ENTRY       D06478                      Drug
NAME        Darunavir ethanolate (JAN);
            Prezista (TN)
FORMULA     C27H37N3O7S. C2H6O
EXACT_MASS  593.2771
MOL_WEIGHT  593.732
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AE10
            Chemical structure group: DG00659
            Product (DG00659): D06478<JP/US>
            Product (mixture): D10832<JP/US> D11382<JP/US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 635728-49-3
            PubChem: 47208134
            LigandBox: D06478
ATOM        41
            1   C1y C    29.0717  -19.5380
            2   N1c N    20.7524  -20.1567
            3   C1b C    21.9212  -19.4692
            4   S4a S    19.5836  -19.4692
            5   C1c C    23.1588  -20.1567
            6   C8y C    18.3460  -20.1567
            7   C1c C    24.3276  -19.4692
            8   C1b C    24.3276  -18.0941
            9   N1b N    25.4964  -20.1567
            10  C8y C    23.1588  -17.4066
            11  C7a C    26.6652  -19.4692
            12  C8x C    21.9212  -18.0941
            13  C8x C    23.1588  -16.0315
            14  O7a O    27.9029  -20.1567
            15  O6a O    26.6652  -18.0941
            16  C8x C    20.7524  -17.4066
            17  C8x C    21.9212  -15.3440
            18  C8x C    20.7524  -16.0315
            19  C8x C    18.3460  -21.5319
            20  C8x C    17.1772  -22.2194
            21  C8y C    16.0084  -21.5319
            22  C8x C    16.0084  -20.1567
            23  C8x C    17.1772  -19.4692
            24  C1b C    20.7524  -22.5644
            25  O1a O    23.0901  -21.5319
            26  O3c O    20.5462  -18.5067
            27  O3c O    18.6211  -18.5067
            28  C1y C    30.3875  -19.9511
            29  C1y C    31.1867  -18.8492
            30  O2x O    30.3811  -17.7243
            31  C1x C    29.0555  -18.1442
            32  C1x C    31.2611  -21.0652
            33  C1x C    32.5070  -20.5774
            34  O2x O    32.5062  -19.2657
            35  N1a N    14.7708  -22.2194
            36  C1c C    21.9457  -23.2141
            37  C1a C    21.9457  -24.5908
            38  C1a C    23.1415  -22.5036
            39  C1b C    31.9200  -24.4300
            40  O1a O    33.1324  -25.1300
            41  C1a C    30.7076  -25.1300
BOND        43
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1 #Down
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 2
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   13  17 2
            16   16  18 2
            17   17  18 1
            18    6  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23    6  23 1
            24    2  24 1
            25    5  25 1 #Down
            26    4  26 2
            27    4  27 2
            28    1  14 1 #Up
            29    1  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33    1  31 1
            34   28  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   21  35 1
            39   24  36 1
            40   36  37 1
            41   36  38 1
            42   39  40 1
            43   39  41 1
///
ENTRY       D06479                      Drug
NAME        Iodinated (131I) human serum albumin (JP18);
            Iodinated human serum albumin-131I (TN)
REMARK      ATC code: V09XA03
            Chemical structure group: DG01195
            Product (DG01195): D02796<US>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 9048-46-8
            PubChem: 47208135
///
ENTRY       D06480                      Drug
NAME        Diphtheria antitoxin
REMARK      ATC code: J06AA01
            Chemical structure group: DG00668
            Product (DG00668): D03925<JP>
EFFICACY    Antitoxin
DBLINKS     PubChem: 47208136
///
ENTRY       D06482                      Drug
NAME        Thyroid (USP);
            Thyradin (TN)
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Same as: C08215
            Chemical structure group: DG01993
EFFICACY    Replenisher (thyroid hormone)
  DISEASE   Lymphocytic thyroiditis (Hashimoto's) [DS:H00081]
            Thyroid cancer [DS:H00032]
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 8028-36-2
            PubChem: 47208138
            ChEBI: 9584
            NIKKAJI: J209.266B
///
ENTRY       D06483                      Drug
NAME        Arginine hydrochloride;
            R-gene (TN)
FORMULA     C6H14N4O2. HCl
EXACT_MASS  210.0884
MOL_WEIGHT  210.6619
REMARK      ATC code: B05XB01
            Chemical structure group: DG00189
            Product (DG00189): D01126<JP/US>
EFFICACY    Supplement (arginine)
DBLINKS     PubChem: 47208139
            LigandBox: D06483
ATOM        13
            1   N1a N    30.4394  -20.2551
            2   C2c C    29.2576  -19.5599
            3   N1b N    28.0757  -20.2551
            4   C1b C    26.8244  -19.5599
            5   C1b C    25.6426  -20.2551
            6   C1b C    24.4607  -19.5599
            7   C1c C    23.2789  -20.2551
            8   C6a C    22.0275  -19.5599
            9   O6a O    20.8457  -20.2551
            10  N2a N    29.2576  -18.1000
            11  N1a N    23.2789  -21.6455
            12  O6a O    22.0275  -18.1000
            13  X   Cl   34.0544  -19.6295
BOND        11
            1     2   3 1
            2     6   7 1
            3     7   8 1
            4     3   4 1
            5     8   9 1
            6     1   2 1
            7     2  10 2
            8     4   5 1
            9     7  11 1
            10    8  12 2
            11    5   6 1
///
ENTRY       D06484                      Drug
NAME        Podophyllum resin;
            Podophyllin
SOURCE      Podophyllum peltatum [TAX:35933]
EFFICACY    Caustic
COMMENT     resin made from roots of the American mandrake
            Treatment of warts
DBLINKS     CAS: 9000-55-9
            PubChem: 47208140
            NIKKAJI: J944J
///
ENTRY       D06485            Mixture   Drug
NAME        Amoxicillin hydrate and potassium clavulanate;
            Augmentin (TN)
  ABBR      AMC
COMPONENT   (Amoxicillin hydrate [DR:D00229] | Amoxicillin sodium [DR:D02925]), (Clavulanic acid [DR:D07711] | Potassium clavulanate [DR:D02370])
REMARK      Therapeutic category: 6139
            ATC code: J01CR02 J01RA01
            Product: D06485<JP/US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 47208141
///
ENTRY       D06486                      Drug
NAME        Mumps virus vaccine live;
            Mumpsvax (TN)
EFFICACY    Active immunization (mumps)
DBLINKS     PubChem: 47208142
///
ENTRY       D06487                      Drug
NAME        Polyglactin 910 (USAN);
            Polyglactin;
            Vicryl (TN)
FORMULA     (C6H8O4)m. (C4H4O4)n
EFFICACY    Surgical aid (surgical suture coating, absorbable)
COMMENT     molecular weight is approximately 80,000
DBLINKS     CAS: 26780-50-7
            PubChem: 47208143
            ChEBI: 53493
            LigandBox: D06487
ATOM        18
            1   C1y C    21.7000  -12.1800
            2   C7x C    21.7000  -13.5800
            3   O7x O    22.9600  -14.2800
            4   C1y C    24.1500  -13.5800
            5   C7x C    24.1500  -12.1800
            6   O7x O    22.9600  -11.5500
            7   C1a C    20.5100  -11.5500
            8   O6a O    25.3400  -11.4800
            9   O6a O    20.5100  -14.2800
            10  C1a C    25.3400  -14.3500
            11  C1x C    31.1500  -12.1800
            12  C7x C    31.1500  -13.5800
            13  O7x O    32.3400  -14.2800
            14  C1x C    33.6000  -13.5800
            15  C7x C    33.6000  -12.1800
            16  O7x O    32.3400  -11.5500
            17  O6a O    29.9600  -14.2800
            18  O6a O    34.7900  -11.4800
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 2
            9     2   9 2
            10    4  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   12  17 2
            18   15  18 2
BRACKET     1    18.5500  -15.1900   18.5500  -10.4300
            1    27.0900  -10.4300   27.0900  -15.1900
            1  m
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10
  REPEAT    1 
            2    29.5400  -15.0500   29.5400  -10.3600
            2    35.2800  -10.3600   35.2800  -15.0500
            2  n
  ORIGINAL  2   11  12  13  14  15  16  17  18
  REPEAT    2 
///
ENTRY       D06490                      Drug
NAME        Nonoxynol 9 (USP);
            Nonoxynol 4 (USAN);
            Nonoxynol 15 (USAN);
            Nonoxynol 30 (USAN);
            p-Nonylphenyl polyethylene glycol ether;
            Nonoxynol 10;
            Delfen (TN)
FORMULA     C15H24O(C2H4O)n
EFFICACY    Contraceptive, Spermaticide, Pharmaceutic aid (wetting, solubilizing, surfactant)
COMMENT     Nonoxynol 9 (n = approximately 9)
            Nonoxynol 4 (n = approximately 4)
            Nonoxynol 10 (n = approximately 10)
            Nonoxynol 15 (n = approximately 15)
            Nonoxynol 30 (n = approximately 30)
DBLINKS     CAS: 26027-38-3
            PubChem: 47208146
            ChEBI: 53775
            LigandBox: D06490
            NIKKAJI: J62.952I
ATOM        19
            1   C8x C    29.9020  -32.8178
            2   C8y C    29.9020  -31.4935
            3   C8x C    31.0275  -30.8313
            4   C8x C    32.2193  -31.4935
            5   C8y C    32.2193  -32.8178
            6   C8x C    31.0275  -33.4799
            7   O2a O    33.4047  -33.5268
            8   C1b C    34.6076  -32.8323
            9   C1b C    35.8105  -33.5268
            10  O1a O    37.2911  -32.8323
            11  C1b C    28.6776  -30.8000
            12  C1b C    27.4651  -31.5000
            13  C1b C    26.2527  -30.8000
            14  C1b C    25.0403  -31.5000
            15  C1b C    23.8278  -30.8000
            16  C1b C    22.6154  -31.5000
            17  C1b C    21.4030  -30.8000
            18  C1b C    20.1905  -31.5000
            19  C1a C    18.9781  -30.8000
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
BRACKET     1    32.9700  -34.4400   32.9700  -32.4800
            1    35.8400  -32.4800   35.8400  -34.4400
            1  n
  ORIGINAL  1    7   8   9
  REPEAT    1 
///
ENTRY       D06494            Crude     Drug
NAME        Nux vomica tincture (JP18);
            Strychnos extract tincture (TN)
COMPONENT   Strychnine [CPD:C06522], Brucine [CPD:C09084], Vomicine [CPD:C09255], Loganin [CPD:C01433]
SOURCE      Strychnos nux-vomica [TAX:28545]
REMARK      Therapeutic category: 2333
            Product: D06494<JP>
EFFICACY    Gastric secretion accelerator
COMMENT     Loganiaceae (logania family) Nux vomica seed
            Major component: Strychnine [CPD:C06522]
DBLINKS     CAS: 8046-97-7
            PubChem: 47208150
///
ENTRY       D06495                      Drug
NAME        Octreotide acetate (USP);
            Sandostatin (TN)
FORMULA     C49H66N10O10S2. (C2H4O2)x
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB02
            Chemical structure group: DG00501
            Product (DG00501): D02250<JP> D06495<US>
EFFICACY    Antisecretory (hormone), Somatostatin receptor agonist
  DISEASE   Acromegaly [DS:H01483]
            Carcinoid tumors [DS:H00034]
TARGET      SSTR2 [HSA:6752] [KO:K04218]
INTERACTION  
DBLINKS     CAS: 79517-01-4
            PubChem: 47208151
            LigandBox: D06495
            NIKKAJI: J398.406K
ATOM        75
            1   C8y C    31.8509  -22.8967
            2   C8x C    31.1501  -24.1115
            3   C8x C    31.8042  -25.3262
            4   C8x C    33.2058  -25.3262
            5   C8x C    33.9534  -24.1115
            6   C8y C    33.2526  -22.8967
            7   N4x N    33.6731  -21.5885
            8   C8x C    32.5517  -20.7475
            9   C8y C    31.4304  -21.5885
            10  N1b N    24.1419  -14.5336
            11  C1y C    25.3567  -15.2344
            12  C1x C    26.5714  -14.5336
            13  S3x S    27.7862  -15.2344
            14  S3x S    29.0009  -14.5336
            15  C1x C    30.2157  -15.2344
            16  C1y C    31.4304  -14.5336
            17  N1x N    32.6452  -15.2344
            18  C5x C    25.3567  -16.6828
            19  O5x O    24.1419  -17.3836
            20  C5x C    33.8599  -14.5336
            21  C1y C    35.0747  -15.2344
            22  O5x O    33.8599  -13.1320
            23  N1x N    35.0747  -16.6828
            24  C1c C    36.2894  -14.5336
            25  O1a O    37.5042  -15.2344
            26  C1a C    36.2894  -13.1320
            27  C5x C    33.8599  -17.3836
            28  C1y C    33.8599  -18.7852
            29  O5x O    32.6452  -16.6828
            30  N1x N    32.6452  -19.4861
            31  C5x C    31.4304  -18.7852
            32  C1y C    30.2157  -19.4861
            33  O5x O    31.4304  -17.3836
            34  N1x N    29.0009  -18.7852
            35  C5x C    27.7862  -19.4861
            36  C1y C    26.5714  -18.7852
            37  C1b C    25.3100  -19.4861
            38  N1x N    26.5714  -17.3369
            39  O5x O    27.7862  -20.8877
            40  C8y C    25.3100  -20.8877
            41  C5a C    31.4304  -13.1320
            42  O5a O    32.6452  -12.4312
            43  N1b N    30.2157  -12.4312
            44  C1c C    30.2157  -11.0762
            45  C1c C    29.0009  -10.3754
            46  C1b C    31.4304  -10.3754
            47  O1a O    32.6452  -11.0295
            48  C1a C    27.7862  -11.0762
            49  O1a O    29.0009   -8.9738
            50  C5a C    22.9272  -15.2344
            51  C1c C    21.7124  -14.5336
            52  O5a O    22.9272  -16.6361
            53  N1a N    21.7124  -13.1787
            54  C1b C    20.4977  -15.2344
            55  C8x C    24.1419  -21.5418
            56  C8x C    24.1419  -22.9434
            57  C8x C    25.3100  -23.6442
            58  C8x C    26.5247  -22.9434
            59  C8x C    26.5247  -21.5885
            60  C1b C    30.2157  -20.8877
            61  C1b C    35.0747  -19.4861
            62  C1b C    36.2894  -18.7385
            63  C1b C    37.5042  -19.4393
            64  C1b C    38.7189  -18.7385
            65  N1a N    39.9337  -19.4393
            66  C8y C    19.2829  -14.5803
            67  C8x C    19.2829  -13.1787
            68  C8x C    18.0682  -12.4779
            69  C8x C    16.8534  -13.1787
            70  C8x C    16.8534  -14.5803
            71  C8x C    18.0682  -15.2812
            72  C1a C    19.5723  -24.4307
            73  C6a C    20.7852  -23.7310
            74  O6a O    20.7852  -22.3315
            75  O6a O    21.9981  -24.4307
BOND        78
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
            76   72  73 1
            77   73  74 2
            78   73  75 1
BRACKET     1    17.7800  -25.2000   17.7800  -21.4900
            1    23.1700  -21.4900   23.1700  -25.2000
            1  x
  ORIGINAL  1   72  73  74  75
  REPEAT    1 
///
ENTRY       D06498                      Drug
NAME        Concentrated human blood platelet;
            Platelet concentrate HLA (TN)
REMARK      Therapeutic category: 6342
            Product: D06498<JP>
EFFICACY    Replenisher (platelet)
DBLINKS     PubChem: 47208154
///
ENTRY       D06499            Crude     Drug
NAME        Opium tincture (JP18);
            Opium tincture (TN)
COMPONENT   Morphine  [CPD:C01516], Codeine [CPD:C06174], Papaverine [CPD:C06533], Noscapine [CPD:C09592]
SOURCE      Papaver somniferum [TAX:3469]
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      Therapeutic category: 8113
            ATC code: A07DA02 N02AA02
            Chemical structure group: DG00091
            Product (DG00091): D03444<JP> D06499<JP>
EFFICACY    Analgesic (narcotic)
COMMENT     Papaveraceae (poppy family) opium extract, Opium alkaloid
            Major component: Morphine [DR:D08233]
INTERACTION  
DBLINKS     CAS: 8008-60-4
            PubChem: 47208155
            NIKKAJI: J2.178.389G
///
ENTRY       D06500            Crude     Drug
NAME        Orange peel tincture (JP18);
            Orange peel tincture, sweet (NF);
            Dried bitter orange peel (TN);
            Osbeck (TN)
COMPONENT   d-Limonene [CPD:C06078], Naringin [CPD:C09789], Neohesperidin [CPD:C09806], Rhoifolin [CPD:C12627], Limonin [CPD:C03514], Pectin [CPD:C00714], Monoterpene alcohols, Monoterpene ester, Monoterlpene carbonyls, Sesquiterpenes, Coumarins, 2-Alkenyls
SOURCE      Citrus aurantium [TAX:43166], Citrus sinensis [TAX:2711]
REMARK      Therapeutic category: 2333
            Product: D06500<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Orange peel tincture: Rutaceae (rue family) Citrus aurantium peel
            Major component: Limonene [CPD:C06078]
            Orange peel tincture, sweet: Rutaceae (rue family) Citrus sinensis peel
DBLINKS     PubChem: 47208156
///
ENTRY       D06501            Crude     Drug
NAME        Orange peel syrup (JP18);
            Dried bitter orange peel (TN)
COMPONENT   d-Limonene [CPD:C06078], Naringin [CPD:C09789], Neohesperidin [CPD:C09806], Rhoifolin [CPD:C12627], Limonin [CPD:C03514], Pectin [CPD:C00714], Monoterpene alcohols, Monoterpene ester, Monoterlpene carbonyls, Sesquiterpenes, Coumarins, 2-Alkenyl
SOURCE      Citrus aurantium [TAX:43166]
REMARK      Therapeutic category: 2333
            Product: D06501<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Rutaceae (rue family) Citrus aurantium peel
            Major component: Limonene [CPD:C06078]
DBLINKS     PubChem: 47208157
///
ENTRY       D06502                      Drug
NAME        Polyoxyethylene (160) polyoxypropylene (30) glycol;
            Poloxamer 188
EFFICACY    Surfactant
DBLINKS     PubChem: 47208158
///
ENTRY       D06503                      Drug
NAME        Pemetrexed sodium hydrate (JAN);
            Pemetrexed disodium heptahydrate;
            Alimta (TN)
FORMULA     C20H19N5O6. 7H2O. 2Na
EXACT_MASS  597.187
MOL_WEIGHT  597.4813
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
REMARK      Therapeutic category: 4229
            ATC code: L01BA04
            Chemical structure group: DG00682
            Product (DG00682): D07472<US> D03828<US> D06503<JP/US> D10596<JP/US> D11352<US>
EFFICACY    Antineoplastic, Antimetabolite
  DISEASE   Non-small cell lung cancer [DS:H00014]
            Mesothelioma [DS:H00015]
TARGET      TYMS [HSA:7298] [KO:K00560]
            DHFR [HSA:1719 200895] [KO:K00287]
            GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     PubChem: 47208159
            ChEBI: 63723
            LigandBox: D06503
ATOM        40
            1   O0  O    29.6800  -19.5300
            2   C8x C    15.2816  -15.9943
            3   C8y C    15.2816  -14.5968
            4   C8x C    16.4695  -13.8281
            5   C8x C    17.7273  -14.5968
            6   C8y C    17.7273  -15.9943
            7   C8x C    16.4695  -16.6931
            8   C1b C    14.0937  -13.8281
            9   C1b C    12.8359  -14.5968
            10  C8y C    11.6615  -13.8511
            11  C8y C    10.3457  -13.3958
            12  C8y C    10.3394  -11.9983
            13  N4x N    11.6793  -11.6009
            14  C8x C    12.4950  -12.7293
            15  C8y C     9.1191  -14.0865
            16  N4x N     7.9689  -13.2669
            17  C8y C     7.9771  -11.8971
            18  N5x N     9.1759  -11.2209
            19  N1a N     6.8135  -11.1197
            20  C5a C    18.9152  -16.6931
            21  N1b N    20.1730  -15.9943
            22  C1c C    21.3609  -16.6931
            23  C1b C    22.5488  -15.9943
            24  C1b C    23.8066  -16.6931
            25  C6a C    24.9946  -15.9943
            26  O6a O    26.1825  -16.6931 #-
            27  O5a O    18.9152  -18.0907
            28  C6a C    21.3609  -18.0907
            29  O6a O    22.5488  -18.7894 #-
            30  O6a O    20.1730  -18.7894
            31  O6a O    24.9946  -14.5968
            32  O5x O     9.0692  -15.4423
            33  Z   Na   24.2259  -18.7894 #+
            34  Z   Na   27.7198  -16.6931 #+
            35  O0  O    29.6800  -19.5300
            36  O0  O    29.6800  -19.5300
            37  O0  O    29.6800  -19.5300
            38  O0  O    29.6800  -19.5300
            39  O0  O    29.6800  -19.5300
            40  O0  O    29.6800  -19.5300
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21    6  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   20  27 2
            29   22  28 1 #Up
            30   28  29 1
            31   28  30 2
            32   25  31 2
            33   15  32 2
BRACKET     1    27.4400  -20.3700   27.4400  -18.5500
            1    30.4500  -18.5500   30.4500  -20.3700
            1  7
  ORIGINAL  1    1
  REPEAT    1   35  36  37  38  39  40
///
ENTRY       D06504                      Drug
NAME        Rabies vaccine;
            Rabavert (TN)
REMARK      ATC code: J07BG01
            Product: D06504<US>
EFFICACY    Active immunization (rabies)
  DISEASE   Rabies [DS:H00377]
INTERACTION  
DBLINKS     PubChem: 47208160
///
ENTRY       D06505                      Drug
NAME        Starch, topical (USP)
EFFICACY    Dusting powder
DBLINKS     PubChem: 47208161
///
ENTRY       D06506                      Drug
NAME        Starch, pregelatinized (NF)
EFFICACY    Pharmaceutic aid (tablet excipient)
DBLINKS     CAS: 9005-25-8
            PubChem: 47208162
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
///
ENTRY       D06507                      Drug
NAME        Starch
REMARK      Same as: C00369 G10545
EFFICACY    Dusting powder, Pharmaceutic aid (excipient)
COMMENT     Component of Supertah (TN)
DBLINKS     CAS: 9005-25-8
            PubChem: 47208163
            ChEBI: 28017
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
///
ENTRY       D06508                      Drug
NAME        Shellac (NF)
SOURCE      Laccifer lacca KERR [TAX:473130]
EFFICACY    Pharmaceutic aid (tablet coating)
COMMENT     Obtained by the purification of Lac, the resinous secretion of the insect Laccifer Lacca KERR (Fam. Coccidae).
DBLINKS     CAS: 9000-59-3
            PubChem: 47208164
            NIKKAJI: J335.624H
///
ENTRY       D06509            Crude     Drug
NAME        White shellac (JP18)
SOURCE      Laccifer lacca KERR [TAX:473130]
EFFICACY    Pharmaceutic aid (coating agent)
DBLINKS     PubChem: 47208165
///
ENTRY       D06510                      Drug
NAME        Freeze-dried smallpox vaccine (JP18)
REMARK      ATC code: J07BX01
EFFICACY    Active immunization (smallpox)
DBLINKS     PubChem: 47208166
///
ENTRY       D06511                      Drug
NAME        Freeze-dried smallpox vaccine prepared in cell culture (JP18)
REMARK      Therapeutic category: 6313
            ATC code: J07BX01
            Product: D06511<JP>
EFFICACY    Active immunization (smallpox)
INTERACTION  
DBLINKS     PubChem: 47208167
///
ENTRY       D06512                      Drug
NAME        Freeze-dried live attenuated rubella vaccine (JP18)
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BJ01
            Product: D06512<JP>
            Product (mixture): D08804<JP>
EFFICACY    Active immunization (rubella)
INTERACTION  
DBLINKS     PubChem: 47208168
///
ENTRY       D06513                      Drug
NAME        Freeze-dried tetanus antitoxin, equine (JAN)
REMARK      ATC code: J06AA02
            Chemical structure group: DG00669
EFFICACY    Antitoxin
DBLINKS     CAS: 93384-51-1
            PubChem: 47208169
///
ENTRY       D06514                      Drug
NAME        Pertussis vaccine
EFFICACY    Active immunization (pertussis)
DBLINKS     PubChem: 47208170
///
ENTRY       D06515                      Drug
NAME        Pertussis vaccine adsorbed
EFFICACY    Active immunization (pertussis)
COMMENT     Component of Infagen (TN)
DBLINKS     PubChem: 47208171
///
ENTRY       D06516                      Drug
NAME        Phenolphthalein, yellow;
            Feen-a-mint gum (TN)
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AB04
            Chemical structure group: DG00070
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 47208172
///
ENTRY       D06517                      Drug
NAME        Pirmenol hydrochloride (USAN);
            Pirmavar (TN)
FORMULA     C22H30N2O. HCl
EXACT_MASS  374.2125
MOL_WEIGHT  374.9473
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      Chemical structure group: DG01381
            Product (DG01381): D01785<JP>
EFFICACY    Antiarrhythmic, Cardiac depressant
COMMENT     Class I antiarrhythmic agent (Ia)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 61477-94-9
            PubChem: 47208173
            LigandBox: D06517
            NIKKAJI: J354.310B
ATOM        26
            1   C8x C    26.8663  -19.6226
            2   C8x C    26.8663  -21.0243
            3   C8x C    28.0831  -21.7251
            4   C8x C    29.2928  -21.0243
            5   C8y C    29.2928  -19.6226
            6   C8x C    28.0831  -18.9218
            7   C1d C    30.5072  -18.9228
            8   C8y C    31.7206  -19.6245
            9   C8x C    31.7140  -21.0241
            10  C8x C    32.9274  -21.7260
            11  C8x C    34.1417  -21.0260
            12  C8x C    34.1427  -19.6243
            13  N5x N    32.9295  -18.9226
            14  C1b C    30.5050  -17.5273
            15  C1b C    31.7155  -16.8265
            16  C1b C    31.7155  -15.4319
            17  N1y N    32.9261  -14.7311
            18  C1y C    34.1383  -15.4290
            19  C1x C    35.3489  -14.7282
            20  C1x C    35.3472  -13.3294
            21  C1x C    34.1349  -12.6315
            22  C1y C    32.9244  -13.3323
            23  C1a C    31.7096  -12.6328
            24  C1a C    34.1400  -16.8307
            25  O1a O    29.2948  -18.2228
            26  X   Cl   37.2767  -18.6182
BOND        27
            1    11  12 1
            2    12  13 2
            3    13   8 1
            4     6   1 1
            5     7  14 1
            6    14  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11    1   2 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22    8   9 2
            23   22  23 1 #Down
            24    9  10 1
            25   18  24 1 #Down
            26   10  11 2
            27    7  25 1
///
ENTRY       D06518                      Drug
NAME        Suture, nonabsorbable surgical (USP);
            Ethibond (TN)
EFFICACY    Surgical aid
DBLINKS     PubChem: 47208174
///
ENTRY       D06520                      Drug
NAME        Tolpovidone I 131 (USAN)
FORMULA     C7H6I(C6H9NO)n
EFFICACY    Diagnostic aid (hypoalbuminemia), Radioactive agent
DBLINKS     PubChem: 47208176
ATOM        17
            1   C1x C    25.8300  -20.6500
            2   C1x C    27.2300  -20.6500
            3   C5x C    27.6626  -19.3185
            4   N1y N    26.5300  -18.4956
            5   C1x C    25.3974  -19.3185
            6   O5x O    28.9822  -18.8897
            7   C1c C    26.5300  -17.0800
            8   C1b C    22.7976  -16.3800
            9   C1a C    27.7424  -16.3800
            10  Z   *    31.0379  -17.0704
            11  C8y C    21.8958  -17.4316
            12  C8x C    20.5102  -17.4525
            13  C8x C    19.8261  -18.6740
            14  C8y C    20.5419  -19.8772
            15  C8x C    21.9281  -19.8590
            16  C8x C    22.6122  -18.6375
            17  X   I    19.8494  -21.1144
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
BRACKET     1    24.5000  -21.1400   24.5000  -15.6800
            1    29.7500  -15.6800   29.7500  -21.1400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9
  REPEAT    1 
///
ENTRY       D06521                      Drug
NAME        Light anhydrous silicic acid (JP18);
            Silicon dioxide (NF);
            Silica gel
FORMULA     SiO2
EXACT_MASS  59.9668
MOL_WEIGHT  60.0843
REMARK      ATC code: A03AX13
            Chemical structure group: DG00051
EFFICACY    Pharmaceutic aid (suspending)
DBLINKS     CAS: 7631-86-9
            PubChem: 47208177
            NIKKAJI: J203.750E J43.598H
ATOM        3
            1   Z   Si   31.9770  -17.1663
            2   O0  O    33.4747  -17.1663
            3   O0  O    30.6747  -17.1663
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D06522                      Drug
NAME        Silicon dioxide, colloidal (NF);
            Silica
FORMULA     SiO2
EXACT_MASS  59.9668
MOL_WEIGHT  60.0843
REMARK      ATC code: A03AX13
            Chemical structure group: DG00051
EFFICACY    Pharmaceutic aid (suspending, tablet and capsule diluent, thickening)
DBLINKS     CAS: 7631-86-9
            PubChem: 47208178
            NIKKAJI: J203.750E J43.598H
ATOM        3
            1   Z   Si   23.8000  -22.5400
            2   O0  O    25.2000  -22.5400
            3   O0  O    22.4000  -22.5400
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       D06525                      Drug
NAME        Formalin water (JP18);
            Formalin water (TN)
FORMULA     CH2O. xH2O
EFFICACY    Disinfectant
DBLINKS     PubChem: 47208181
            LigandBox: D06525
ATOM        3
            1   C2a C    32.3504  -17.0236
            2   O0  O    30.9497  -17.0110
            3   O0  O    37.0300  -17.0100
BOND        1
            1     1   2 2
BRACKET     1    35.0700  -17.9200   35.0700  -16.0300
            1    37.5900  -16.0300   37.5900  -17.9200
            1  x
  ORIGINAL  1    5
  REPEAT    1 
///
ENTRY       D06532            Mixture   Drug
NAME        Sugar, invert (USP);
            Travert 10% in plastic container (TN)
COMPONENT   Glucose [DR:D00009], Fructose [DR:D00114]
REMARK      ATC code: C05BB03
EFFICACY    Replenisher (fluid and nutrient)
COMMENT     mixture of fructose [DR:D00114] and glucose [DR:D00009] by hydrolyzed sucrose
DBLINKS     CAS: 8013-17-0
            PubChem: 47208188
            NIKKAJI: J209.203D
///
ENTRY       D06534                      Drug
NAME        Phenolated water (JP18);
            Phenolated water for disinfection (JP18);
            Phenol hydrate;
            Phenol water (TN);
            Phenolated water for disinfection (TN)
FORMULA     C6H6O. H2O
EXACT_MASS  112.0524
MOL_WEIGHT  112.1265
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Therapeutic category: 2619 7322
            ATC code: C05BB05 D08AE03 N01BX03 R02AA19
            Chemical structure group: DG00301
            Product (DG00301): D00033<JP> D06534<JP>
EFFICACY    Disinfectant (topical)
COMMENT     Volume percent 1.8-2.3 of Phenol [DR:D00033] is contained in the Phenolated water.
            Volume percent 2.8-3.3 of Phenol [DR:D00033] is contained in the phenolated water for disinfection.
INTERACTION  
DBLINKS     PubChem: 47208190
            LigandBox: D06534
ATOM        8
            1   C8y C    32.0537  -16.4266
            2   C8x C    30.8522  -17.1233
            3   C8x C    33.2743  -17.1233
            4   O1a O    32.0537  -15.0398
            5   C8x C    30.8522  -18.5292
            6   C8x C    33.2743  -18.5292
            7   C8x C    32.0537  -19.2386
            8   O0  O    36.6800  -17.2200
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       D06539                      Drug
NAME        Dextran 40 (JP18/USP);
            Dextran D40 (TN);
            LMD (TN)
FORMULA     (C12H20O10)n
REMARK      Same as: C00372 G10502
            ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
            Product (mixture): D04963<JP>
EFFICACY    Blood flow adjuvant, Plasma volume extender
COMMENT     Average molecular weight is in the 35,000 to 40,000 range.
INTERACTION  
DBLINKS     CAS: 9004-54-0
            PubChem: 47208195
            NIKKAJI: J946F
ATOM        24
            1   C1y C    20.6484  -18.3263
            2   C1y C    20.6484  -19.6694
            3   C1y C    21.7901  -20.3410
            4   C1y C    22.9989  -19.6694
            5   C1y C    22.9989  -18.3263
            6   O2x O    21.7901  -17.6547
            7   C1b C    19.5067  -17.6547
            8   O1a O    21.7901  -21.6842
            9   O1a O    19.5067  -20.3410
            10  O1a O    24.1406  -20.3410
            11  O2a O    24.1406  -17.6547
            12  C1b C    25.2823  -18.3263
            13  C1y C    26.4240  -17.6547
            14  O1a O    18.3650  -18.3263
            15  O2x O    27.5657  -18.3263
            16  C1x C    28.7745  -17.6547
            17  C1y C    28.7745  -16.3115
            18  C1y C    27.6328  -15.6399
            19  C1y C    26.4240  -16.3115
            20  O1a O    27.6493  -14.2969
            21  O1a O    25.2664  -15.6303
            22  O1a O    29.9405  -15.6446
            23  Z   *    16.5919  -18.3358
            24  Z   *    32.2814  -19.1988
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   14  23 1
            25   16  24 1
BRACKET     1    17.5700  -21.9100   17.5700  -13.5100
            1    30.8700  -13.5100   30.8700  -21.9100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22
  REPEAT    1 
///
ENTRY       D06540                      Drug
NAME        Dextran 70 (JP18/USP);
            Xeran (TN)
FORMULA     (C12H20O10)n
REMARK      Same as: C00372 G10502
            ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
EFFICACY    Plasma volume extender
COMMENT     Average molecular weight is in the 63,000 to 77,000 range.
INTERACTION  
DBLINKS     CAS: 9004-54-0
            PubChem: 47208196
            NIKKAJI: J946F
ATOM        24
            1   C1y C    37.0984  -18.3263
            2   C1y C    37.0984  -19.6694
            3   C1y C    38.2401  -20.3410
            4   C1y C    39.4489  -19.6694
            5   C1y C    39.4489  -18.3263
            6   O2x O    38.2401  -17.6547
            7   C1b C    35.9567  -17.6547
            8   O1a O    38.2401  -21.6842
            9   O1a O    35.9567  -20.3410
            10  O1a O    40.5906  -20.3410
            11  O2a O    40.5906  -17.6547
            12  C1b C    41.7323  -18.3263
            13  C1y C    42.8740  -17.6547
            14  O1a O    34.8150  -18.3263
            15  O2x O    44.0157  -18.3263
            16  C1x C    45.2245  -17.6547
            17  C1y C    45.2245  -16.3115
            18  C1y C    44.0828  -15.6399
            19  C1y C    42.8740  -16.3115
            20  O1a O    44.0993  -14.2969
            21  O1a O    41.7164  -15.6303
            22  O1a O    46.3905  -15.6446
            23  Z   *    33.0419  -18.3358
            24  Z   *    48.7314  -19.1988
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   14  23 1
            25   16  24 1
BRACKET     1    34.0200  -21.9100   34.0200  -13.5100
            1    47.3200  -13.5100   47.3200  -21.9100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22
  REPEAT    1 
///
ENTRY       D06541                      Drug
NAME        Dextran 75 (USAN);
            Gentran 75 (TN)
FORMULA     (C12H20O10)n
REMARK      Same as: C00372 G10502
            ATC code: B05AA05
            Chemical structure group: DG00180
            Product (DG00180): D02141<US> D03343<JP> D06539<US>
EFFICACY    Plasma volume extender
COMMENT     Average molecular weight is 75,000 range.
INTERACTION  
DBLINKS     CAS: 9004-54-0
            PubChem: 47208197
            ChEBI: 52071
            NIKKAJI: J946F
ATOM        24
            1   C1y C    20.6484  -18.3263
            2   C1y C    20.6484  -19.6694
            3   C1y C    21.7901  -20.3410
            4   C1y C    22.9989  -19.6694
            5   C1y C    22.9989  -18.3263
            6   O2x O    21.7901  -17.6547
            7   C1b C    19.5067  -17.6547
            8   O1a O    21.7901  -21.6842
            9   O1a O    19.5067  -20.3410
            10  O1a O    24.1406  -20.3410
            11  O2a O    24.1406  -17.6547
            12  C1b C    25.2823  -18.3263
            13  C1y C    26.4240  -17.6547
            14  O1a O    18.3650  -18.3263
            15  O2x O    27.5657  -18.3263
            16  C1x C    28.7745  -17.6547
            17  C1y C    28.7745  -16.3115
            18  C1y C    27.6328  -15.6399
            19  C1y C    26.4240  -16.3115
            20  O1a O    27.6493  -14.2969
            21  O1a O    25.2664  -15.6303
            22  O1a O    29.9405  -15.6446
            23  Z   *    16.5919  -18.3358
            24  Z   *    32.2814  -19.1988
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   14  23 1
            25   16  24 1
BRACKET     1    17.5700  -21.9100   17.5700  -13.5100
            1    30.8700  -13.5100   30.8700  -21.9100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22
  REPEAT    1 
///
ENTRY       D06542                      Drug
NAME        Ethanol (JP18);
            Ethanol (TN)
REMARK      Same as: C00469
            Therapeutic category: 2615
            ATC code: D08AX08 V03AB16 V03AZ01
            Chemical structure group: DG00430
            Product (DG00430): D00068<JP> D04855<JP> D06542<JP>
            Product (mixture): D04732<JP> D04744<JP> D06620<JP>
EFFICACY    Disinfectant (topical)
COMMENT     Ethanol is included 95.1 - 96.9 volume percent Alcohol [DR:D00068].
INTERACTION  
DBLINKS     PubChem: 47208198
            ChEBI: 16236
///
ENTRY       D06543                      Drug
NAME        Vitamin A (USP);
            Retinol;
            Vitamin A1;
            Aquasol A (TN)
FORMULA     C20H30O
EXACT_MASS  286.2297
MOL_WEIGHT  286.4516
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Same as: C00473
            Therapeutic category: 3111
            ATC code: A11CA01 D10AD02 R01AX02 S01XA02
            Chemical structure group: DG00123
            Product (DG00123): D06543<JP> D00164<JP/US>
EFFICACY    Supplement (vitamin A), Retinoic acid receptor (RAR) agonist
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 68-26-8
            PubChem: 47208199
            ChEBI: 17336
            PDB-CCD: RTL
            LigandBox: D06543
            NIKKAJI: J1.417F
ATOM        21
            1   C1x C    24.8656  -17.1514
            2   C1x C    24.8656  -18.5603
            3   C1x C    26.0857  -19.2647
            4   C2y C    27.3058  -18.5603
            5   C2y C    27.3058  -17.1514
            6   C1z C    26.0857  -16.4470
            7   C1a C    28.5259  -19.2647
            8   C2b C    29.7460  -17.1514
            9   C2b C    28.5259  -16.4470
            10  C2c C    30.9512  -16.4555
            11  C2b C    32.1470  -17.1459
            12  C2b C    33.3454  -16.4539
            13  C1a C    30.9513  -15.0384
            14  C2b C    34.5425  -17.1451
            15  C2c C    35.7401  -16.4535
            16  C2b C    36.9378  -17.1449
            17  C1b C    38.1352  -16.4533
            18  O1a O    39.3329  -17.1449
            19  C1a C    35.7402  -15.0383
            20  C1a C    27.0756  -15.4570
            21  C1a C    25.0957  -15.4570
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   10  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   15  19 1
            20    6  20 1
            21    6  21 1
///
ENTRY       D06544                      Drug
NAME        Corticotropin, repository (USP);
            Cortigel (TN)
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      ATC code: H01AA01
            Chemical structure group: DG00492
            Product (DG00492): D00146<US>
EFFICACY    Diagnostic (adrenocortical insufficiency), Melanocortin receptor 2 agonist
COMMENT     Glucocorticoid
            Adrenocorticotropic hormone (ACTH)
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 9002-60-2
            PubChem: 47208200
            NIKKAJI: J388.225J
///
ENTRY       D06546                      Drug
NAME        Teriparatide acetate (USAN);
            Teriparatide acetate hydrate;
            Parathar (TN)
FORMULA     C181H291N55O51S2. (C2H4O2)x. yH2O
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      ATC code: H05AA02
            Chemical structure group: DG00512
            Product (DG00512): D06078<JP/US> D03358<JP>
EFFICACY    Diagnostic (hypocalcemia), Parathyroid hormone receptor agonist
TARGET      PTH1R [HSA:5745] [KO:K04585]
INTERACTION  
DBLINKS     CAS: 99294-94-7
            PubChem: 47208202
///
ENTRY       D06547                      Drug
NAME        Tetanus toxoid (USP);
            TT
REMARK      ATC code: J07AM01
            Chemical structure group: DG00673
            Product (DG00673): D05316<JP>
            Product (mixture): D05257<JP>
EFFICACY    Toxoid
COMMENT     Component of Diphtheria and Tetanus Toxoids and Acellular Pertussis Vaccine Adsorbed
DBLINKS     PubChem: 47208203
///
ENTRY       D06551                      Drug
NAME        Afimoxifene (USAN/INN);
            Tamogel (TN)
FORMULA     C26H29NO2
EXACT_MASS  387.2198
MOL_WEIGHT  387.514
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic
COMMENT     Selective estrogen receptor modulators (SERMs)
            Local treatment of estrogen dependent conditions of the breast
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 68392-35-8
            PubChem: 47208207
            ChEBI: 44616
            PDB-CCD: OHT
            LigandBox: D06551
ATOM        29
            1   C8x C    13.0900  -17.2900
            2   C8y C    13.0900  -18.6900
            3   C8x C    14.3024  -19.3900
            4   C8x C    15.5149  -18.6900
            5   C8y C    15.5149  -17.2900
            6   C8x C    14.3024  -16.5900
            7   C8x C    17.9397  -18.6900
            8   C8y C    17.9397  -17.2900
            9   C2c C    16.7273  -16.5900
            10  C8x C    19.1522  -19.3900
            11  C8y C    20.3646  -18.6900
            12  C8x C    20.3646  -17.2900
            13  C8x C    19.1522  -16.5900
            14  C2c C    16.7273  -15.1900
            15  O1a O    11.8776  -19.3900
            16  C8y C    17.9418  -14.4888
            17  C1b C    15.5169  -14.4912
            18  C1a C    14.3045  -15.1912
            19  O2a O    21.5811  -19.3923
            20  C1b C    22.7786  -18.7008
            21  C1b C    23.9649  -19.3857
            22  N1c N    25.1567  -18.6974
            23  C1a C    26.3459  -19.3839
            24  C1a C    25.1567  -17.2903
            25  C8x C    19.1383  -15.1798
            26  C8x C    20.3508  -14.4799
            27  C8x C    20.3509  -13.0799
            28  C8x C    19.1544  -12.3890
            29  C8x C    17.9419  -13.0888
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    2  15 1
            17   14  16 1
            18   14  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   16  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   16  29 1
///
ENTRY       D06552                      Drug
NAME        Alcaftadine (JAN/USAN/INN);
            Lastacaft (TN)
FORMULA     C19H21N3O
EXACT_MASS  307.1685
MOL_WEIGHT  307.3895
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: S01GX11
            Product: D06552<US>
EFFICACY    Antiallergic, Anti-inflammatory, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 147084-10-4
            PubChem: 47208208
            ChEBI: 71023
            LigandBox: D06552
ATOM        23
            1   C1x C    31.5634  -17.2994
            2   C8y C    30.7213  -16.1898
            3   C8y C    31.0565  -14.8330
            4   C2y C    32.3175  -14.2549
            5   C1x C    32.9692  -17.3246
            6   C8y C    33.5711  -14.8772
            7   N4y N    33.8576  -16.2459
            8   C8x C    30.0494  -13.8646
            9   C8x C    28.7074  -14.2527
            10  C8x C    28.3722  -15.6095
            11  C8x C    29.3793  -16.5776
            12  C8y C    35.2479  -16.3964
            13  C8x C    35.8206  -15.1206
            14  N5x N    34.7843  -14.1818
            15  C2y C    32.3392  -12.8800
            16  C1x C    33.6332  -12.1989
            17  C1x C    33.5852  -10.7991
            18  N1y N    32.3840  -10.0800
            19  C1x C    31.1601  -10.7611
            20  C1x C    31.1380  -12.1610
            21  C1a C    32.4061   -8.6800
            22  C4a C    35.9448  -17.6121
            23  O4a O    37.3448  -17.6121
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16    6  14 2
            17    4  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
            25   12  22 1
            26   22  23 2
///
ENTRY       D06553                      Drug
NAME        Alogliptin benzoate (JAN/USAN);
            Vipidia (TN);
            Nesina (TN)
FORMULA     C18H21N5O2. C7H6O2
EXACT_MASS  461.2063
MOL_WEIGHT  461.513
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BH04
            Product: D06553<JP/US>
            Product (mixture): D10159<JP/US> D10253<JP/US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 850649-62-6
            PubChem: 47208209
            ChEBI: 72324
            LigandBox: D06553
ATOM        34
            1   C8x C    11.4100  -16.3100
            2   C8x C    11.4100  -17.7100
            3   C8x C    12.6224  -18.4100
            4   C8x C    13.8349  -17.7100
            5   C8y C    13.8349  -16.3100
            6   C8y C    12.6224  -15.6100
            7   C8y C    16.2597  -17.7100
            8   N4y N    16.2597  -16.3100
            9   C1b C    15.0473  -15.6100
            10  N4y N    17.4722  -18.4100
            11  C8y C    18.6846  -17.7100
            12  C8x C    18.6846  -16.3100
            13  C8y C    17.4722  -15.6100
            14  C3b C    12.6224  -14.2102
            15  N3a N    12.6224  -12.8102
            16  O5x O    15.0326  -18.4186
            17  C1a C    17.4722  -19.8097
            18  O5x O    19.9011  -18.4123
            19  N1y N    17.4722  -14.2103
            20  C1x C    18.7054  -13.4980
            21  C1x C    18.7052  -12.0980
            22  C1x C    17.4926  -11.3982
            23  C1y C    16.2594  -12.1105
            24  C1x C    16.2596  -13.5105
            25  N1a N    15.0322  -11.4021
            26  C8y C    23.9402  -15.6465
            27  C8x C    22.7305  -16.3378
            28  C8x C    25.1564  -16.3378
            29  C6a C    23.9339  -14.2511
            30  C8x C    22.7305  -17.7461
            31  C8x C    25.1564  -17.7461
            32  O6a O    25.1371  -13.5534
            33  O6a O    22.7240  -13.5599
            34  C8x C    23.9402  -18.4565
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16   14  15 3
            17    7  16 2
            18   10  17 1
            19   11  18 2
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   23  25 1 #Down
            28   26  27 2
            29   26  28 1
            30   26  29 1
            31   27  30 1
            32   28  31 2
            33   29  32 1
            34   29  33 2
            35   30  34 2
            36   31  34 1
///
ENTRY       D06554                      Drug
NAME        Alvespimycin hydrochloride (USAN)
FORMULA     C32H48N4O8. HCl
EXACT_MASS  652.3239
MOL_WEIGHT  653.2065
EFFICACY    Antineoplastic
COMMENT     Semisynthesis of Geldanamycin [CPD:C11222]
            Treatment of solid and hematological tumors
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 467214-21-7
            PubChem: 47208210
            LigandBox: D06554
ATOM        45
            1   C1x C    23.6238  -28.7767
            2   C1y C    23.5890  -30.8531
            3   C1x C    25.0850  -31.5454
            4   N1x N    28.2496  -28.7870
            5   C5x C    29.4044  -28.1154
            6   C2y C    30.5607  -28.7982
            7   C2x C    32.9109  -30.8952
            8   C2x C    32.8904  -28.8116
            9   C2x C    31.7256  -28.1264
            10  C1y C    31.7453  -31.5592
            11  C2y C    30.5575  -33.5568
            12  C1y C    31.8065  -32.8970
            13  O1a O    27.1242  -31.1690
            14  C1y C    27.1171  -32.8472
            15  C1y C    28.2652  -33.5183
            16  C2x C    29.4274  -32.8540
            17  C1a C    30.6158  -34.8863
            18  O7a O    32.8907  -33.5654
            19  O2a O    30.3479  -31.5454
            20  C1a C    29.1440  -32.1881
            21  C1a C    30.5741  -30.0833
            22  C1a C    28.2573  -34.8511
            23  C1y C    25.7780  -32.8380
            24  O2a O    25.0999  -33.9964
            25  C1a C    25.7640  -35.1547
            26  C1a C    22.4936  -31.5171
            27  C2y C    24.7814  -28.1055
            28  C5x C    25.9358  -28.7817
            29  C2y C    27.0908  -28.1267
            30  C2x C    27.1088  -26.7860
            31  C5x C    25.9613  -26.1098
            32  C2y C    24.7887  -26.7673
            33  O5x O    25.9475  -24.7718
            34  O5x O    25.9964  -30.1116
            35  O5x O    29.3946  -26.7777
            36  N1b N    23.6168  -26.0925
            37  C1b C    22.4654  -26.7565
            38  C7a C    34.1410  -32.8097
            39  O6a O    35.3135  -33.6432
            40  N1a N    34.1333  -31.3547
            41  C1b C    21.2497  -26.0538
            42  N1c N    20.0657  -26.7368
            43  C1a C    18.8733  -26.0475
            44  C1a C    20.0650  -28.1398
            45  X   Cl   35.9800  -35.8400
BOND        45
            1    19  20 1
            2     6  21 1
            3     4   5 1
            4    15  22 1 #Down
            5     6   5 1
            6    14  23 1
            7    10  12 1
            8    23  24 1 #Up
            9    16  11 2
            10   24  25 1
            11    3  23 1
            12   11  12 1
            13    2  26 1 #Down
            14   27  28 1
            15    1  27 1
            16    2   3 1
            17    4  29 1
            18    1   2 1
            19   14  13 1 #Down
            20   14  15 1
            21   27  32 2
            22   28  29 1
            23   29  30 2
            24   30  31 1
            25   31  32 1
            26   15  16 1
            27   31  33 2
            28    6   9 2
            29   28  34 2
            30   11  17 1
            31    5  35 2
            32   10   7 1
            33   32  36 1
            34   12  18 1 #Up
            35   36  37 1
            36    7   8 2
            37   18  38 1
            38   10  19 1 #Up
            39   38  39 2
            40    8   9 1
            41   38  40 1
            42   37  41 1
            43   41  42 1
            44   42  43 1
            45   42  44 1
///
ENTRY       D06555                      Drug
NAME        Amolimogene bepiplasmid (USAN)
EFFICACY    Antiviral, Active immunization (papillomavirus)
COMMENT     DNA-based vaccine
            Treatment of HPV-mediated diseases including cervical dysplasia
TARGET      HPV protein E6 [KO:K21807]
            HPV protein E7 [KO:K21809]
DBLINKS     CAS: 870524-46-2
            PubChem: 47208211
///
ENTRY       D06556                      Drug
NAME        Apilimod mesylate (USAN)
FORMULA     C23H26N6O2. (CH4SO3)2
EXACT_MASS  610.188
MOL_WEIGHT  610.7029
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, IL-12/IL-23 inhibitor
COMMENT     Treatment of inflammatory diseases
TARGET      IL12 [HSA:3592 3593] [KO:K05406 K05425]
            IL23A [HSA:51561] [KO:K05426]
DBLINKS     CAS: 870087-36-8
            PubChem: 47208212
            LigandBox: D06556
ATOM        41
            1   C8x C     6.1600  -14.1400
            2   C8x C     6.1600  -15.5400
            3   C8x C     7.3724  -16.2400
            4   C8x C     8.5849  -15.5400
            5   C8y C     8.5849  -14.1400
            6   N5x N     7.3724  -13.4400
            7   C1b C     9.8160  -13.4290
            8   C1b C    11.0212  -14.1247
            9   O2a O    12.2035  -13.4419
            10  C8y C    13.3975  -14.1312
            11  N4x N    13.3976  -15.5397
            12  C8y C    14.6101  -16.2396
            13  C8x C    15.8225  -15.5395
            14  C8y C    15.8223  -14.1309
            15  N5x N    14.6098  -13.4311
            16  N2b N    17.0290  -13.4341
            17  N1y N    14.6103  -17.6399
            18  C1x C    13.4127  -18.3316
            19  C1x C    13.4130  -19.7316
            20  O2x O    14.6256  -20.4313
            21  C1x C    15.8231  -19.7396
            22  C1x C    15.8229  -18.3396
            23  N2b N    18.2297  -14.1273
            24  C2b C    19.4143  -13.4433
            25  C8y C    20.6070  -14.1320
            26  C8x C    20.6071  -15.5397
            27  C8x C    21.8196  -16.2397
            28  C8x C    23.0320  -15.5396
            29  C8y C    23.0319  -14.1319
            30  C8x C    21.8194  -13.4319
            31  C1a C    24.2393  -13.4347
            32  O1d O    27.7423  -15.7669
            33  S4a S    27.7423  -17.1670
            34  C1a C    26.3423  -17.1670
            35  O1d O    29.1423  -17.1670
            36  O1d O    27.7423  -18.5669
            37  O1d O    27.7423  -15.7669
            38  S4a S    27.7423  -17.1670
            39  C1a C    26.3423  -17.1670
            40  O1d O    29.1423  -17.1670
            41  O1d O    27.7423  -18.5669
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   10  15 2
            17   14  16 2
            18   12  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   16  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   29  31 1
            35   32  33 2
            36   33  34 1
            37   33  35 1
            38   33  36 2
            39   37  38 2
            40   38  39 1
            41   38  40 1
            42   38  41 2
BRACKET     1    24.6400  -19.1100   24.6400  -15.2600
            1    30.4500  -15.2600   30.4500  -19.1100
            1  2
  ORIGINAL  1   32  33  34  35  36
  REPEAT    1   37  38  39  40  41
///
ENTRY       D06557                      Drug
NAME        Aplaviroc hydrochloride (USAN)
FORMULA     C33H43N3O6. HCl
EXACT_MASS  613.2919
MOL_WEIGHT  614.172
EFFICACY    Antiviral, CCR5 antagonist
COMMENT     Treatment of HIV infection
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
DBLINKS     CAS: 461023-63-2
            PubChem: 47208213
            LigandBox: D06557
ATOM        43
            1   C8x C    34.7199  -21.2417
            2   C8y C    34.7268  -22.6218
            3   C8x C    33.5491  -23.3939
            4   C8x C    32.2789  -22.6552
            5   C8y C    32.2720  -21.2751
            6   C8x C    33.5101  -20.5380
            7   C8x C    29.8727  -22.6707
            8   C8y C    29.8727  -21.2713
            9   O2a O    31.0623  -20.5715
            10  C8x C    28.6132  -23.3705
            11  C8y C    27.4236  -22.6707
            12  C8x C    27.4236  -21.2713
            13  C8x C    28.6132  -20.5715
            14  C6a C    35.9365  -23.3253
            15  O6a O    37.1746  -22.5883
            16  O6a O    35.9433  -24.7054
            17  C1b C    26.1641  -23.3705
            18  N1y N    24.9745  -22.6707
            19  C1x C    23.7850  -23.3705
            20  C1x C    22.5954  -22.6707
            21  C1z C    22.5954  -21.2713
            22  C1x C    23.7850  -20.5715
            23  C1x C    24.9745  -21.2713
            24  C5x C    21.3359  -21.9710
            25  N1x N    20.1464  -21.2713
            26  C1y C    20.1464  -19.8718
            27  C5x C    21.3359  -19.1721
            28  N1y N    22.5954  -19.8718
            29  O5x O    21.3359  -23.3705
            30  C1b C    23.7850  -19.1721
            31  C1b C    24.9745  -19.8718
            32  C1b C    26.1641  -19.1721
            33  C1a C    27.3537  -19.8718
            34  O5x O    21.3359  -17.7726
            35  C1c C    18.9568  -19.1721
            36  C1y C    17.7673  -19.8718
            37  O1a O    18.9568  -17.7726
            38  C1x C    17.7673  -21.2713
            39  C1x C    16.5077  -21.9710
            40  C1x C    15.3182  -21.2713
            41  C1x C    15.3182  -19.8718
            42  C1x C    16.5777  -19.1721
            43  X   Cl   39.1792  -23.9303
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   14  15 1
            17   14  16 2
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  28 1
            32   24  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   27  34 2
            38   26  35 1
            39   35  36 1
            40   35  37 1 #Up
            41   36  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   36  42 1
///
ENTRY       D06558                      Drug
NAME        Aztreonam lysine (USAN);
            Cayston (TN)
FORMULA     C13H17N5O8S2. C6H14N2O2
EXACT_MASS  581.1574
MOL_WEIGHT  581.6203
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DF01
            Chemical structure group: DG00589
            Product (DG00589): D00240<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 827611-49-4
            PubChem: 47208214
            LigandBox: D06558
ATOM        38
            1   C1c C    23.8451  -16.5560
            2   C1b C    25.0603  -15.8782
            3   C6a C    22.6942  -15.8081
            4   N1a N    23.8860  -17.9641
            5   C1b C    26.2698  -16.5911
            6   O6a O    21.4672  -16.4918
            7   O6a O    22.6941  -14.4057
            8   C1b C    27.4970  -15.9073
            9   C1b C    28.7065  -16.6262
            10  N1a N    29.9334  -15.9424
            11  C2c C    11.9700  -16.5900
            12  C5a C    13.1600  -17.2900
            13  C8y C    10.7100  -17.2900
            14  N1b N    14.3500  -16.5900
            15  C1y C    15.5400  -17.2900
            16  O5a O    13.1600  -18.6900
            17  C8x C     9.5900  -16.5200
            18  S2x S     8.4700  -17.3600
            19  C8y C     8.9600  -18.6900
            20  N5x N    10.3600  -18.6200
            21  N1a N     8.1900  -19.8100 #+
            22  N2b N    11.9700  -15.1900
            23  O2a O    13.1600  -14.4900
            24  C5x C    15.5400  -18.6900
            25  N1y N    16.9400  -18.6900
            26  C1y C    16.9400  -17.2900
            27  S4a S    17.9200  -19.7400
            28  O5x O    14.5600  -19.6700
            29  C1a C    17.9200  -16.3100
            30  O1d O    18.9700  -18.6900
            31  O1d O    16.9400  -20.7200
            32  O1d O    18.9700  -20.7200 #-
            33  C1d C    13.1600  -13.0900
            34  C1a C    13.1600  -11.6900
            35  C1a C    11.7600  -13.0900
            36  C6a C    14.5600  -13.0900
            37  O6a O    15.2600  -14.2800
            38  O6a O    15.2600  -11.9000
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   11  12 1
            11   11  13 1
            12   12  14 1
            13   15  14 1 #Up
            14   12  16 2
            15   13  17 2
            16   17  18 1
            17   18  19 1
            18   19  20 2
            19   13  20 1
            20   19  21 1
            21   11  22 2
            22   22  23 1
            23   15  24 1
            24   24  25 1
            25   25  26 1
            26   15  26 1
            27   25  27 1
            28   24  28 2
            29   26  29 1 #Down
            30   27  30 2
            31   27  31 2
            32   27  32 1
            33   23  33 1
            34   33  34 1
            35   33  35 1
            36   33  36 1
            37   36  37 2
            38   36  38 1
///
ENTRY       D06559                      Drug
NAME        Balamapimod (USAN)
FORMULA     C30H32ClN7OS
EXACT_MASS  573.2078
MOL_WEIGHT  574.1394
EFFICACY    Antineoplastic
DBLINKS     CAS: 863029-99-6
            PubChem: 47208215
            LigandBox: D06559
ATOM        40
            1   N1y N    23.5900  -25.4800
            2   C1x C    23.5900  -26.8800
            3   C1x C    22.3300  -27.5800
            4   C1y C    21.1400  -26.8800
            5   C1x C    21.1400  -25.4800
            6   C1x C    22.3300  -24.7800
            7   N1y N    19.9500  -27.5800
            8   C1x C    19.9500  -28.9800
            9   C1x C    18.6200  -29.4000
            10  C1x C    17.7800  -28.2800
            11  C1x C    18.6200  -27.1600
            12  C8y C    24.7800  -23.3800
            13  C8y C    24.7800  -24.7800
            14  C8x C    25.9700  -25.4800
            15  C8y C    27.2300  -24.7800
            16  C8y C    27.2300  -23.3800
            17  C8x C    25.9700  -22.6800
            18  N5x N    28.4200  -25.4800
            19  C8x C    29.6100  -24.7800
            20  C8y C    29.6100  -23.3800
            21  C8y C    28.4200  -22.6800
            22  N1b N    28.4200  -21.2800
            23  C8y C    29.6100  -20.5800
            24  C3b C    30.8700  -22.6800
            25  N3a N    32.0600  -21.9800
            26  C8x C    30.8700  -21.2800
            27  C8x C    32.0600  -20.5800
            28  C8y C    32.0600  -19.1800
            29  C8y C    30.8700  -18.4800
            30  C8x C    29.6100  -19.1800
            31  S2a S    33.2500  -18.4100
            32  X   Cl   30.8700  -17.0800
            33  C8y C    34.5100  -19.1100
            34  N5x N    34.9300  -20.4400
            35  C8x C    36.3300  -20.4400
            36  C8x C    36.7500  -19.1800
            37  N4y N    35.6300  -18.3400
            38  C1a C    35.6300  -16.9400
            39  O2a O    23.5900  -22.6800
            40  C1a C    22.4000  -23.3800
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   21  22 1
            25   22  23 1
            26   20  24 1
            27   24  25 3
            28   23  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   23  30 1
            34   28  31 1
            35   29  32 1
            36   31  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   33  37 1
            42   37  38 1
            43   12  39 1
            44   39  40 1
            45    1  13 1
///
ENTRY       D06560                      Drug
NAME        Batabulin (USAN/INN)
FORMULA     C13H7F6NO3S
EXACT_MASS  371.0051
MOL_WEIGHT  371.255
REMARK      Chemical structure group: DG01412
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 195533-53-0
            PubChem: 47208216
            PDB-CCD: T13
            LigandBox: D06560
ATOM        24
            1   C8y C    33.4383  -19.1969
            2   O2a O    34.6195  -19.8917
            3   C8x C    33.4383  -17.7378
            4   C8y C    32.1876  -19.8917
            5   C1a C    35.8007  -19.1969
            6   C8x C    32.1876  -17.0429
            7   C8x C    31.0064  -19.1969
            8   C8y C    31.0064  -17.7378
            9   N1b N    29.8253  -17.0429
            10  S4a S    28.5746  -17.7378
            11  C8y C    27.3934  -17.0429
            12  O3c O    29.8253  -18.5020
            13  O3c O    27.5324  -18.5020
            14  X   F    32.1706  -21.3047
            15  C8y C    27.4047  -15.6479
            16  C8y C    26.2008  -14.9398
            17  C8y C    24.9856  -15.6283
            18  C8y C    24.9742  -17.0232
            19  C8y C    26.1781  -17.7314
            20  X   F    26.1669  -19.1397
            21  X   F    23.7398  -17.7223
            22  X   F    23.7725  -14.9144
            23  X   F    26.2123  -13.5528
            24  X   F    28.6206  -14.9591
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   10  13 2
            13    7   8 2
            14    4  14 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   11  19 1
            21   19  20 1
            22   18  21 1
            23   17  22 1
            24   16  23 1
            25   15  24 1
///
ENTRY       D06561                      Drug
NAME        Bavituximab (USAN/INN)
FORMULA     C6446H9946N1702O2042S42
EXACT_MASS  145213.5024
MOL_WEIGHT  145302.8516
SEQUENCE    (Heavy chain)
            EVQLQQSGPE LEKPGASVKL SCKASGYSFT GYNMNWVKQS HGKSLEWIGH IDPYYGDTSY
            NQKFRGKATL TVDKSSSTAY MQLKSLTSED SAVYYCVKGG YYGHWYFDVW GAGTTVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASLGERVS LTCRASQDIG SSLNWLQQGP DGTIKRLIYA TSSLDSGVPK
            RFSGSRSGSD YSLTISSLES EDFVDYYCLQ YVSSPPTFGA GTKLELKRAD AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Antiviral, Anti-phosphatidylserine antibody
COMMENT     Monoclonal antibody
TARGET      phosphatidylserine (host-specific proteins)
DBLINKS     CAS: 648904-28-3
            PubChem: 47208217
///
ENTRY       D06562                      Drug
NAME        Bedoradrine sulfate (USAN)
FORMULA     (C24H32N2O5)2. H2SO4
EXACT_MASS  954.4296
MOL_WEIGHT  955.121
EFFICACY    Bronchodilator, Tocolytic, beta2-Adrenergic receptor agonist
COMMENT     Tocolytic for the acute management of imminent pre-term birth
TARGET      ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 194785-31-4
            PubChem: 47208218
            LigandBox: D06562
ATOM        67
            1   S4a S    43.4000  -38.9900
            2   O1d O    43.4000  -37.5900
            3   O1d O    43.4000  -40.3900
            4   O1d O    42.0000  -38.9900
            5   O1d O    44.8000  -38.9900
            6   C8x C    24.4300  -39.1300
            7   C8y C    24.4300  -37.7300
            8   C8x C    25.6200  -37.0300
            9   C8y C    26.8800  -37.7300
            10  C8y C    26.8800  -39.1300
            11  C8x C    25.6200  -39.8300
            12  C1x C    28.0700  -37.0300
            13  C1y C    29.2600  -37.7300
            14  C1x C    29.2600  -39.1300
            15  C1x C    28.0700  -39.8300
            16  O2a O    23.2400  -37.0300
            17  N1b N    30.4500  -37.0300
            18  C1b C    22.0500  -37.7300
            19  C5a C    20.8600  -37.0300
            20  N1c N    19.6000  -37.7300
            21  O5a O    20.8600  -35.6300
            22  C1a C    18.4100  -37.0300
            23  C1a C    19.6000  -39.1300
            24  C1b C    31.6400  -37.7300
            25  C1c C    32.8300  -37.0300
            26  C8y C    34.0200  -37.7300
            27  O1a O    32.8300  -35.6300
            28  C8x C    35.2100  -37.0300
            29  C8x C    36.5400  -37.7300
            30  C8y C    36.5400  -39.1300
            31  C8y C    35.2800  -39.8300
            32  C8x C    34.0200  -39.1300
            33  O1a O    37.7300  -39.8300
            34  C1b C    35.2800  -41.2300
            35  C1b C    34.0900  -41.9300
            36  O1a O    32.9000  -41.2300
            37  C8x C    24.4300  -39.1300
            38  C8y C    24.4300  -37.7300
            39  C8x C    25.6200  -37.0300
            40  C8y C    26.8800  -37.7300
            41  C8y C    26.8800  -39.1300
            42  C8x C    25.6200  -39.8300
            43  C1x C    28.0700  -39.8300
            44  C1x C    29.2600  -39.1300
            45  C1y C    29.2600  -37.7300
            46  C1x C    28.0700  -37.0300
            47  N1b N    30.4500  -37.0300
            48  C1b C    31.6400  -37.7300
            49  C1c C    32.8300  -37.0300
            50  C8y C    34.0200  -37.7300
            51  C8x C    35.2100  -37.0300
            52  C8x C    36.5400  -37.7300
            53  C8y C    36.5400  -39.1300
            54  C8y C    35.2800  -39.8300
            55  C8x C    34.0200  -39.1300
            56  C1b C    35.2800  -41.2300
            57  C1b C    34.0900  -41.9300
            58  O1a O    32.9000  -41.2300
            59  O1a O    37.7300  -39.8300
            60  O1a O    32.8300  -35.6300
            61  O2a O    23.2400  -37.0300
            62  C1b C    22.0500  -37.7300
            63  C5a C    20.8600  -37.0300
            64  N1c N    19.6000  -37.7300
            65  C1a C    18.4100  -37.0300
            66  C1a C    19.6000  -39.1300
            67  O5a O    20.8600  -35.6300
BOND        70
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16    7  16 1
            17   13  17 1 #Up
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   20  23 1
            24   17  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 1 #Down
            28   26  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   26  32 1
            34   30  33 1
            35   31  34 1
            36   34  35 1
            37   35  36 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   37  42 1
            44   40  46 1
            45   46  45 1
            46   45  44 1
            47   44  43 1
            48   41  43 1
            49   38  61 1
            50   45  47 1 #Up
            51   61  62 1
            52   62  63 1
            53   63  64 1
            54   63  67 2
            55   64  65 1
            56   64  66 1
            57   47  48 1
            58   48  49 1
            59   49  50 1
            60   49  60 1 #Down
            61   50  51 2
            62   51  52 1
            63   52  53 2
            64   53  54 1
            65   54  55 2
            66   50  55 1
            67   53  59 1
            68   54  56 1
            69   56  57 1
            70   57  58 1
BRACKET     1    15.8900  -42.6300   15.8900  -34.2300
            1    39.2000  -34.2300   39.2000  -42.6300
            1  2
  ORIGINAL  1    6   7   8   9  10  11  15  14  13  12  17  24  25  26  28  29
            1   30  31  32  34  35  36  33  27  16  18  19  20  22  23  21
  REPEAT    1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
///
ENTRY       D06563                      Drug
NAME        Belagenpumatucel-L (USAN);
            Lucanix (TN)
EFFICACY    Antineoplastic
COMMENT     Allogeneic vaccine cocktail of TGF-beta blocked, whole non-small cell lung cancer tumor cells.
            Cell therapy treatment of non-small cell lung cancer
TARGET      TGFB2 [HSA:7042] [KO:K13376]
DBLINKS     PubChem: 47208219
///
ENTRY       D06564                      Drug
NAME        Bevirimat dimeglumine (USAN)
FORMULA     C36H56O6. (C7H17NO5)2
EXACT_MASS  974.629
MOL_WEIGHT  975.2534
EFFICACY    Antiviral
COMMENT     Maturation inhibitor
            Treatment of HIV-1 infection
TARGET      HIV gag [KO:K22951] (mRNA)
DBLINKS     CAS: 823821-85-8
            PubChem: 47208220
            LigandBox: D06564
ATOM        68
            1   C1a C    42.7000  -32.0600
            2   N1b N    43.8900  -31.3600
            3   C1b C    45.1500  -32.0600
            4   C1c C    46.3400  -31.3600
            5   C1c C    47.5300  -32.0600
            6   C1c C    48.7200  -31.3600
            7   C1c C    49.9800  -32.0600
            8   C1b C    51.1700  -31.4300
            9   O1a O    52.3600  -32.1300
            10  O1a O    46.3400  -29.9600
            11  O1a O    47.5300  -33.4600
            12  O1a O    48.7200  -29.9600
            13  O1a O    49.9800  -33.4600
            14  C1x C    28.0700  -32.8300
            15  C1y C    28.0700  -34.2300
            16  C1z C    29.2824  -34.9300
            17  C1y C    30.4949  -34.2300
            18  C1z C    30.4949  -32.8300
            19  C1x C    29.2824  -32.1300
            20  C1x C    31.7073  -34.9300
            21  C1x C    32.9197  -34.2300
            22  C1z C    32.9197  -32.8300
            23  C1y C    31.7073  -32.1300
            24  C1z C    34.1322  -32.1300
            25  C1y C    34.1322  -30.7300
            26  C1x C    32.9197  -30.0300
            27  C1x C    31.7073  -30.7300
            28  C1x C    35.3446  -32.8300
            29  C1x C    36.5570  -32.1300
            30  C1z C    36.5570  -30.7300
            31  C1y C    35.3446  -30.0300
            32  C1x C    37.5975  -29.7932
            33  C1x C    37.0280  -28.5142
            34  C1y C    35.6357  -28.6606
            35  C6a C    37.7695  -31.4300
            36  C1a C    33.4797  -31.4300
            37  C1a C    30.4949  -31.4300
            38  O7a O    26.8576  -34.9300
            39  C1a C    34.1322  -33.5300
            40  C2c C    34.6810  -27.6007
            41  C2a C    33.2866  -27.8980
            42  C1a C    35.1163  -26.2599
            43  O6a O    39.0046  -30.7166
            44  O6a O    37.7696  -32.8297
            45  C7a C    25.6621  -34.2396
            46  C1b C    24.4747  -34.9251
            47  O6a O    25.6620  -32.8303
            48  C1d C    23.2835  -34.2371
            49  C6a C    22.0940  -34.9238
            50  O6a O    20.9039  -34.2365
            51  O6a O    22.0938  -36.3298
            52  C1a C    24.2734  -33.2471
            53  C1a C    22.2935  -33.2471
            54  C1a C    28.5824  -36.1424
            55  C1a C    29.9824  -36.1424
            56  C1a C    42.7000  -32.0600
            57  N1b N    43.8900  -31.3600
            58  C1b C    45.1500  -32.0600
            59  C1c C    46.3400  -31.3600
            60  C1c C    47.5300  -32.0600
            61  O1a O    47.5300  -33.4600
            62  C1c C    48.7200  -31.3600
            63  C1c C    49.9800  -32.0600
            64  C1b C    51.1700  -31.4300
            65  O1a O    52.3600  -32.1300
            66  O1a O    49.9800  -33.4600
            67  O1a O    48.7200  -29.9600
            68  O1a O    46.3400  -29.9600
BOND        70
            1    14  15 1
            2    15  16 1
            3    16  17 1
            4    17  18 1
            5    18  19 1
            6    14  19 1
            7    17  20 1
            8    20  21 1
            9    21  22 1
            10   22  23 1
            11   18  23 1
            12   22  24 1
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   23  27 1
            17   24  28 1
            18   28  29 1
            19   29  30 1
            20   30  31 1
            21   25  31 1
            22   30  32 1
            23   32  33 1
            24   33  34 1
            25   31  34 1
            26   30  35 1 #Up
            27   22  36 1 #Up
            28   18  37 1 #Up
            29   15  38 1 #Up
            30   24  39 1 #Down
            31   34  40 1 #Down
            32   40  41 2
            33   40  42 1
            34   35  43 1
            35   35  44 2
            36   38  45 1
            37   45  46 1
            38   45  47 2
            39   46  48 1
            40   48  49 1
            41   49  50 1
            42   49  51 2
            43   48  52 1
            44   48  53 1
            45   16  54 1
            46   16  55 1
            47    6   7 1
            48    3   4 1
            49    7   8 1
            50    8   9 1
            51    4   5 1
            52    4  10 1 #Down
            53    2   3 1
            54    5  11 1 #Down
            55    5   6 1
            56    6  12 1 #Down
            57    1   2 1
            58    7  13 1 #Up
            59   62  63 1
            60   58  59 1
            61   63  64 1
            62   64  65 1
            63   59  60 1
            64   59  68 1 #Down
            65   57  58 1
            66   60  61 1 #Down
            67   60  62 1
            68   62  67 1 #Down
            69   56  57 1
            70   63  66 1 #Up
BRACKET     1    40.8800  -33.7400   40.8800  -29.4700
            1    53.5500  -29.4700   53.5500  -33.7400
            1  2
  ORIGINAL  1    1   2   3   4   5  11   6   7   8   9  13  12  10
  REPEAT    1   60  61  62  63  64  65  66  67  68  69  70  71  72
///
ENTRY       D06565                      Drug
NAME        Galsulfase (USAN/INN);
            Galsulfase (genetical recombination) (JAN);
            Aryplase (TN)
FORMULA     C2529H3843N689O716S16
EXACT_MASS  55833.1016
MOL_WEIGHT  55867.8004
SEQUENCE    AGASRPPHLV FLLADDLGWN DVGFHGSRIR TPHLDALAAG GVLLDNYYTQ PLCTPSRSQL
            LTGRYQIRTG LQHQIIWPCQ PSCVPLDEKL LPQLLKEAGY TTHMVGKWHL GMYRKECLPT
            RRGFDTYFGY LLGSEDYYSH ERCTLIDALN VTRCALDFRD GEEVATGYKN MYSTNIFTKR
            AIALITNHPP EKPLFLYLAL QSVHEPLQVP EEYLKPYDFI QDKNRHHYAG MVSLMDEAVG
            NVTAALKSSG LWNNTVFIFS TDNGGQTLAG GNNWPLRGRK WSLWEGGVRG VGFVASPLLK
            QKGVKNRELI HISDWLPTLV KLARGHTNGT KPLDGFDVWK TISEGSPSPR IELLHNIDPN
            FVDSSPCPRN SMAPAKDDSS LPEYSAFNTS VHAAIRHGNW KLLTGYPGCG YWFPPPSQYN
            VSEIPSSDPP TKTLWLFDID RDPEERHDLS REYPHIVTKL LSRLQFYHKH SVPVYFPAQD
            PRCDPKATGV WGPWM
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB08
            Product: D06565<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (arylsulfatase B)
  DISEASE   Mucopolysaccharidosis VI; Maroteaux-Lamy syndrome [DS:H00131]
COMMENT     Enzyme replacement therapy product
TARGET      ARSB* [HSA_VAR:411v1] [HSA:411] [KO:K01135]
  NETWORK   N10014  Replacement of deficient ARSB
DBLINKS     CAS: 552858-79-4
            PubChem: 47208221
///
ENTRY       D06566                      Drug
NAME        Bifeprunox (USAN/INN);
            OPC-4392
FORMULA     C24H23N3O2
EXACT_MASS  385.179
MOL_WEIGHT  385.4583
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      Chemical structure group: DG01304
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist, Serotonin 5-HT1A receptor agonist
COMMENT     Acute schizophrenia
TARGET      HTR1A [HSA:3350] [KO:K04153]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 350992-10-8
            PubChem: 47208222
            ChEBI: 177517
            LigandBox: D06566
ATOM        29
            1   C8y C    13.8600  -11.2000
            2   C8x C    13.8600  -12.6000
            3   C8x C    15.0724  -13.3000
            4   C8x C    16.2849  -12.6000
            5   C8y C    16.2849  -11.2000
            6   C8x C    15.0724  -10.5000
            7   C1x C    18.7097  -12.6000
            8   N1y N    18.7097  -11.2000
            9   C1b C    17.4973  -10.5000
            10  C1x C    19.9222  -13.3000
            11  N1y N    21.1346  -12.6000
            12  C1x C    21.1346  -11.2000
            13  C1x C    19.9222  -10.5000
            14  C8y C    12.6476  -10.5000
            15  C8x C    12.6476   -9.1002
            16  C8x C    11.4351   -8.4002
            17  C8x C    10.2227   -9.1002
            18  C8x C    10.2227  -10.5000
            19  C8x C    11.4351  -11.2000
            20  C8y C    22.3511  -13.3023
            21  C8x C    22.3510  -14.6998
            22  C8x C    23.5634  -15.3999
            23  C8x C    24.7759  -14.6999
            24  C8y C    24.7760  -13.3024
            25  C8y C    23.5635  -12.6024
            26  N4x N    25.8164  -12.3657
            27  C8y C    25.2470  -11.0867
            28  O7x O    23.8547  -11.2330
            29  O6a O    25.9642   -9.8442
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   11  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   25  28 1
            33   27  29 2
///
ENTRY       D06567                      Drug
NAME        Bifeprunox mesylate (USAN)
FORMULA     C24H23N3O2. CH4SO3
EXACT_MASS  481.1671
MOL_WEIGHT  481.564
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      Chemical structure group: DG01304
EFFICACY    Antipsychotic, Dopamine D2 receptor partial antagonist, Serotonin 5-HT1A receptor agonist
COMMENT     Treatment of acute schizophrenia
TARGET      HTR1A [HSA:3350] [KO:K04153]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 350992-13-1
            PubChem: 47208223
            LigandBox: D06567
ATOM        34
            1   C8y C    21.7598  -16.0918
            2   C8x C    21.7598  -17.4907
            3   C8x C    22.9713  -18.1902
            4   C8x C    24.1829  -17.4907
            5   C8y C    24.1829  -16.0918
            6   C8x C    22.9713  -15.3923
            7   C1x C    26.6060  -17.4907
            8   N1y N    26.6060  -16.0918
            9   C1b C    25.3944  -15.3923
            10  C1x C    27.8176  -18.1902
            11  N1y N    29.0291  -17.4907
            12  C1x C    29.0291  -16.0918
            13  C1x C    27.8176  -15.3923
            14  C8y C    20.5483  -15.3923
            15  C8x C    20.5483  -13.9935
            16  C8x C    19.3367  -13.2940
            17  C8x C    18.1252  -13.9935
            18  C8x C    18.1252  -15.3923
            19  C8x C    19.3367  -16.0918
            20  C8y C    30.2447  -18.1925
            21  C8x C    30.2446  -19.5890
            22  C8x C    31.4561  -20.2886
            23  C8x C    32.6677  -19.5891
            24  C8y C    32.6678  -18.1926
            25  C8y C    31.4562  -17.4931
            26  N4x N    33.7074  -17.2566
            27  C8y C    33.1385  -15.9786
            28  O7x O    31.7472  -16.1247
            29  O6a O    33.8551  -14.7370
            30  O1d O    38.6623  -15.9769
            31  S4a S    38.6623  -17.3770
            32  C1a C    37.2623  -17.3770
            33  O1d O    40.0623  -17.3770
            34  O1d O    38.6623  -18.7769
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   11  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   25  28 1
            33   27  29 2
            34   30  31 2
            35   31  32 1
            36   31  33 1
            37   31  34 2
///
ENTRY       D06568                      Drug
NAME        Bisdisulizole disodium (USAN);
            Neo heliopan AP (TN)
FORMULA     C20H12N4O12S4. 2Na
EXACT_MASS  673.913
MOL_WEIGHT  674.5684
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 180898-37-7
            PubChem: 47208224
            LigandBox: D06568
ATOM        42
            1   C8x C    12.8100  -15.8900
            2   C8y C    12.8100  -17.2900
            3   C8x C    14.0224  -17.9900
            4   C8y C    15.2349  -17.2900
            5   C8y C    15.2349  -15.8900
            6   C8y C    14.0224  -15.1900
            7   N5x N    16.5664  -17.7226
            8   C8y C    17.3893  -16.5900
            9   N4x N    16.5664  -15.4574 #-
            10  S4a S    14.0224  -13.7902
            11  O1d O    14.0224  -12.3902
            12  O1d O    12.6000  -13.7902
            13  O1d O    15.4000  -13.7902
            14  S4a S    11.5976  -17.9900
            15  O1d O    10.3851  -18.6900
            16  O1d O    10.9034  -16.7873
            17  O1d O    12.3030  -19.2121
            18  C8y C    18.7600  -16.5900
            19  C8x C    19.4600  -17.8024
            20  C8x C    20.8600  -17.8024
            21  C8y C    21.5600  -16.5900
            22  C8x C    20.8600  -15.3776
            23  C8x C    19.4600  -15.3776
            24  C8y C    22.9600  -16.5900
            25  N5x N    23.7829  -17.7226
            26  C8y C    25.1144  -17.2900
            27  C8y C    25.1144  -15.8900
            28  N4x N    23.7829  -15.4574 #-
            29  C8x C    26.3268  -17.9900
            30  C8y C    27.5393  -17.2900
            31  C8x C    27.5393  -15.8900
            32  C8y C    26.3268  -15.1900
            33  S4a S    26.3268  -13.7900
            34  S4a S    28.7296  -17.9775
            35  O1d O    29.9420  -18.6775
            36  O1d O    28.0170  -19.2121
            37  O1d O    29.4165  -16.7872
            38  O1d O    26.3268  -12.3900
            39  O1d O    27.7200  -13.7900
            40  O1d O    24.9200  -13.7900
            41  Z   Na   22.6100  -14.2800 #+
            42  Z   Na   17.3600  -14.0700 #+
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   10  12 2
            14   10  13 2
            15    2  14 1
            16   14  15 1
            17   14  16 2
            18   14  17 2
            19    8  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   26  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   27  32 2
            37   32  33 1
            38   30  34 1
            39   34  35 1
            40   34  36 2
            41   34  37 2
            42   33  38 1
            43   33  39 2
            44   33  40 2
///
ENTRY       D06569                      Drug
NAME        Bremelanotide (USAN/INN);
            PT-141;
            Vyleesi (TN)
FORMULA     C50H68N14O10
EXACT_MASS  1024.5243
MOL_WEIGHT  1025.1627
REMARK      ATC code: G02CX05
            Chemical structure group: DG03063
            Product (DG03063): D11629<US>
EFFICACY    Melanocortin receptor agonist
COMMENT     Treatment of female sexual dysfunctions
TARGET      MC4R [HSA:4160] [KO:K04202]
            MC1R [HSA:4157] [KO:K04199]
DBLINKS     CAS: 189691-06-3
            PubChem: 47208225
            ChEBI: 177849
            LigandBox: D06569
ATOM        74
            1   C1a C     7.4423  -13.4071
            2   C5a C     8.6585  -12.7049
            3   N1b N     9.8747  -13.4071
            4   C1c C    11.0909  -12.7049
            5   C5a C    12.3071  -13.4071
            6   N1b N    13.5234  -12.7049
            7   C1c C    14.7396  -13.4071
            8   C1b C    15.9557  -12.7049
            9   O6a O    18.3882  -12.7049
            10  C6a C    19.6045  -13.4071
            11  C1c C    20.8207  -12.7049
            12  N1b N    22.0368  -13.4071
            13  O5a O     8.6585  -11.3008
            14  C1b C    11.0909  -11.3006
            15  O5a O    12.3071  -14.8114
            16  C5a C    14.7396  -14.8115
            17  N1b N    15.9599  -15.5160
            18  O5a O    13.5274  -15.5114
            19  C1c C    15.9599  -16.9178
            20  C5a C    15.9557  -11.3007
            21  O5a O    14.7267  -10.5910
            22  N1b N    17.1592  -10.6058
            23  C1b C    19.9679  -10.6058
            24  C1b C    19.2657   -9.3896
            25  C1b C    17.8614   -9.3896
            26  C1b C    20.8207  -11.3010
            27  O6a O    19.6045  -14.8114
            28  C5a C    22.0368  -14.8115
            29  C1b C    12.3092  -10.5972
            30  C1b C    12.3092   -9.1942
            31  C1a C    13.5090   -8.5014
            32  C1c C    23.2612  -15.5184
            33  O5a O    20.8288  -15.5090
            34  C1b C    24.4645  -14.8235
            35  N1b N    23.2612  -16.9179
            36  C5a C    22.0301  -17.6287
            37  O5a O    20.8235  -16.9321
            38  C1c C    22.0302  -19.0245
            39  C8y C    25.6535  -15.5100
            40  C8x C    25.6535  -16.9143
            41  N4x N    26.9890  -17.3483
            42  C8y C    27.8145  -16.2121
            43  C8y C    26.9890  -15.0760
            44  C8x C    29.2189  -16.2121
            45  C8x C    29.9172  -15.0026
            46  C8x C    29.2221  -13.7989
            47  C8x C    27.8058  -13.7988
            48  C1b C    23.2596  -19.7342
            49  N1b N    20.8272  -19.7192
            50  C5a C    19.6343  -19.0306
            51  C1c C    18.4403  -19.7202
            52  O5a O    19.6341  -17.6204
            53  C1b C    24.4652  -19.0379
            54  C1b C    25.6531  -19.7237
            55  N1b N    26.8495  -19.0326
            56  C2c C    28.0420  -19.7209
            57  N1a N    29.2361  -19.0312
            58  N2a N    28.0423  -21.1309
            59  N1b N    17.2466  -19.0311
            60  C1b C    18.4403  -21.1309
            61  C8y C    19.6761  -21.8447
            62  C8x C    19.6758  -23.2376
            63  C8x C    20.8919  -23.9401
            64  C8x C    22.1083  -23.2382
            65  C8x C    22.1086  -21.8453
            66  C8x C    20.8925  -21.1428
            67  C5a C    17.2464  -17.6204
            68  O5a O    18.4737  -16.8920
            69  C1b C    14.7364  -17.6439
            70  C8y C    14.7532  -19.0246
            71  C8x C    13.6218  -19.8677
            72  N5x N    14.0741  -21.2042
            73  C8x C    15.4849  -21.1871
            74  N4x N    15.9046  -19.8400
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     9  10 1
            9    11  10 1 #Down
            10   11  12 1
            11    2  13 2
            12    4  14 1 #Up
            13    5  15 2
            14    7  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 1
            18    8  20 1
            19   20  21 2
            20   20  22 1
            21   23  24 1
            22   24  25 1
            23   22  25 1
            24   11  26 1
            25   26  23 1
            26   10  27 2
            27   12  28 1
            28   14  29 1
            29   29  30 1
            30   30  31 1
            31   28  32 1
            32   28  33 2
            33   32  34 1 #Down
            34   32  35 1
            35   35  36 1
            36   36  37 2
            37   36  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   39  43 1
            44   42  44 2
            45   44  45 1
            46   45  46 2
            47   46  47 1
            48   47  43 2
            49   38  48 1 #Down
            50   38  49 1
            51   49  50 1
            52   50  51 1
            53   50  52 2
            54   48  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   56  58 2
            60   51  59 1
            61   51  60 1 #Up
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   63  64 2
            66   64  65 1
            67   65  66 2
            68   61  66 1
            69   59  67 1
            70   67  19 1
            71   67  68 2
            72   19  69 1 #Down
            73   69  70 1
            74   70  71 2
            75   71  72 1
            76   72  73 2
            77   73  74 1
            78   70  74 1
///
ENTRY       D06570                      Drug
NAME        Camobucol (USAN/INN)
FORMULA     C33H50O4S2
EXACT_MASS  574.3151
MOL_WEIGHT  574.8777
EFFICACY    Anti-inflammatory, Antioxidant
COMMENT     Treatment of inflammatory diseases
TARGET      VCAM1 [HSA:7412] [KO:K06527]
DBLINKS     CAS: 216167-92-9
            PubChem: 47208226
            LigandBox: D06570
ATOM        39
            1   C1d C    35.0224  -13.1930
            2   C8y C    33.8103  -12.4822
            3   C1a C    36.2226  -13.9039
            4   C1a C    34.3173  -14.4049
            5   C1a C    35.7157  -11.9869
            6   C8y C    33.8220  -11.0778
            7   C8x C    32.6101  -13.1755
            8   C8y C    32.6159  -10.3787
            9   O2a O    35.0341  -10.3845
            10  C8y C    31.4040  -12.4705
            11  C1d C    32.6218   -8.9803
            12  C8x C    31.4040  -11.0720
            13  S2a S    30.1978  -13.1697
            14  C1a C    32.6159   -7.5819
            15  C1a C    34.0143   -8.9860
            16  C1a C    31.2117   -8.9860
            17  C1d C    28.9857  -12.4646
            18  S2a S    27.7739  -13.1581
            19  C1a C    29.9765  -11.4683
            20  C1a C    27.9895  -11.4683
            21  C8y C    26.5677  -12.4588
            22  C8x C    26.5736  -11.0430
            23  C8x C    25.3441  -13.1521
            24  C8y C    25.3499  -10.3438
            25  C8y C    24.1437  -12.4529
            26  C1d C    25.3499   -8.9453
            27  C8y C    24.1437  -11.0430
            28  C1d C    22.9319  -13.1521
            29  C1a C    25.3382   -7.5469
            30  C1a C    26.7483   -8.9511
            31  C1a C    23.9457   -8.9570
            32  O1a O    22.9259  -10.3438
            33  C1a C    21.7140  -13.8514
            34  C1a C    23.6252  -14.3642
            35  C1a C    22.2210  -11.9402
            36  C1b C    36.2076  -11.0682
            37  C6a C    37.4130  -10.3785
            38  O6a O    38.5900  -11.0642
            39  O6a O    37.3489   -8.9605
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   10  12 2
            36   25  27 2
            37    9  36 1
            38   36  37 1
            39   37  38 1
            40   37  39 2
///
ENTRY       D06571                      Drug
NAME        Antithrombin III human (USP);
            Antithrombin III (INN);
            Kybernin (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      ATC code: B01AB02
EFFICACY    Anticoagulant
COMMENT     Antithrombin binds to thrombin and makes thrombin inactivetad.
            See Antithrombin III [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9000-94-6
            PubChem: 47208227
///
ENTRY       D06573                      Drug
NAME        Carisbamate (USAN)
FORMULA     C9H10ClNO3
EXACT_MASS  215.0349
MOL_WEIGHT  215.6336
REMARK      ATC code: N03AX19
EFFICACY    Antiepileptic
COMMENT     Novel neuromodulator for the treatment of epilepsy and other CNS disorders
INTERACTION  
DBLINKS     CAS: 194085-75-1
            PubChem: 47208229
            LigandBox: D06573
ATOM        14
            1   C8x C    18.1300  -18.5500
            2   C8x C    18.1300  -19.9500
            3   C8x C    19.3424  -20.6500
            4   C8y C    20.5549  -19.9500
            5   C8y C    20.5549  -18.5500
            6   C8x C    19.3424  -17.8500
            7   C1c C    21.7860  -17.8390
            8   X   Cl   21.7860  -20.6610
            9   C1b C    22.9912  -18.5347
            10  O7a O    24.1735  -17.8519
            11  O1a O    21.7857  -16.4501
            12  C7a C    25.3675  -18.5412
            13  N1a N    26.5554  -17.8552
            14  O6a O    25.3677  -19.9497
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11    7  11 1 #Down
            12   10  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D06574                      Drug
NAME        Casopitant mesylate (USAN)
FORMULA     C30H35F7N4O2. CH4SO3
EXACT_MASS  712.2529
MOL_WEIGHT  712.719
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      ATC code: A04AD13
EFFICACY    Antianxiety, Antidepressant, Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Treatment of unipolar depression, anxiety, and insomnia disorders, Prevention and treatment of nausea and vomiting, Treatment of functional dyspepsia, irritable bowel syndrome, gastroesophageal reflux disease, and overactive bladder disease
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
INTERACTION  
DBLINKS     CAS: 414910-30-8
            PubChem: 47208230
            LigandBox: D06574
ATOM        48
            1   C8x C    14.0689  -12.3190
            2   C8y C    14.0689  -13.7189
            3   C8y C    15.2588  -14.4189
            4   C8x C    16.5187  -13.7189
            5   C8x C    16.5187  -12.3190
            6   C8y C    15.2588  -11.6190
            7   C1y C    15.2588  -15.8188
            8   C1x C    14.0689  -16.5188
            9   C1y C    14.0689  -17.9187
            10  C1x C    15.2588  -18.6186
            11  C1x C    16.5187  -17.9187
            12  N1y N    16.5187  -16.5188
            13  N1y N    12.8790  -18.6186
            14  C1x C    11.6890  -17.9187
            15  C1x C    10.4291  -18.6186
            16  N1y N    10.4291  -20.0185
            17  C1x C    11.6190  -20.7185
            18  C1x C    12.8790  -20.0185
            19  C5a C     9.2392  -20.7185
            20  C1a C     8.0492  -20.0185
            21  O5a O     9.2392  -22.1184
            22  C1a C    12.8790  -14.4189
            23  X   F    15.2588  -10.2191
            24  C5a C    17.7087  -15.8188
            25  N1c N    18.8986  -16.5188
            26  O5a O    17.7087  -14.4189
            27  C1c C    20.0885  -15.8188
            28  C1a C    18.8986  -17.9187
            29  C8y C    21.2784  -16.5188
            30  C1a C    20.0885  -14.4189
            31  C8x C    21.2784  -17.9187
            32  C8y C    22.5384  -18.6186
            33  C8x C    23.7283  -17.9187
            34  C8y C    23.7283  -16.5188
            35  C8x C    22.5384  -15.8188
            36  C1d C    24.9182  -15.8188
            37  C1d C    22.5384  -20.0185
            38  X   F    22.5384  -21.4185
            39  X   F    23.9383  -20.0185
            40  X   F    21.1385  -20.0185
            41  X   F    26.1782  -15.1188
            42  X   F    24.2183  -14.6289
            43  X   F    25.6182  -17.0087
            44  O1d O    27.7881  -18.6186
            45  S4a S    27.7881  -20.0185
            46  C1a C    26.3881  -20.0185
            47  O1d O    29.1880  -20.0185
            48  O1d O    27.7881  -21.4185
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   3 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    9  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   19  21 2
            24    2  22 1
            25    6  23 1
            26   12  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   25  28 1
            31   27  29 1
            32   27  30 1 #Down
            33   29  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   29  35 1
            39   34  36 1
            40   32  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 1
            44   36  41 1
            45   36  42 1
            46   36  43 1
            47   44  45 2
            48   45  46 1
            49   45  47 1
            50   45  48 2
///
ENTRY       D06575                      Drug
NAME        Catramilast (USAN/INN)
FORMULA     C17H22N2O3
EXACT_MASS  302.163
MOL_WEIGHT  302.3682
EFFICACY    Anti-inflammatory
COMMENT     Treatment of atopic dermatitis
DBLINKS     CAS: 183659-72-5
            PubChem: 47208231
            LigandBox: D06575
ATOM        22
            1   C8y C    16.2400  -14.7700
            2   C8x C    16.2400  -16.1700
            3   C8x C    17.4300  -16.8700
            4   C8y C    18.6900  -16.1700
            5   C8y C    18.6900  -14.7700
            6   C8x C    17.4300  -14.0700
            7   O2a O    19.8800  -14.0700
            8   C1b C    21.0700  -14.7700
            9   O2a O    19.8800  -16.8700
            10  C1a C    21.0700  -16.1700
            11  C1y C    22.2600  -14.0700
            12  C1c C    15.0500  -14.0700
            13  C1b C    13.8600  -14.7700
            14  C1a C    15.0500  -12.6700
            15  C1x C    23.6600  -14.0700
            16  C1x C    22.9600  -12.8800
            17  N4y N    12.6419  -14.0799
            18  C8x C    12.2217  -12.7539
            19  C8x C    10.8217  -12.7454
            20  N4x N    10.3810  -14.0743
            21  C8y C    11.5087  -14.9040
            22  O5x O    11.5008  -16.2733
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11    8  11 1
            12    1  12 1
            13   12  13 1
            14   12  14 1 #Up
            15   11  15 1
            16   15  16 1
            17   16  11 1
            18   13  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   17  21 1
            24   21  22 2
///
ENTRY       D06576                      Drug
NAME        Cevipabulin fumarate (USAN);
            Cevipabulin fumarate dihydrate
FORMULA     C18H18ClF5N6O. C4H4O4. 2H2O
EXACT_MASS  616.1472
MOL_WEIGHT  616.9229
REMARK      Chemical structure group: DG01413
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 849550-69-2
            PubChem: 47208232
            LigandBox: D06576
ATOM        41
            1   C8y C    13.2300  -15.8200
            2   C8y C    13.2300  -17.2200
            3   N5x N    14.4424  -17.9200
            4   C8y C    15.6549  -17.2200
            5   N4y N    15.6549  -15.8200
            6   C8y C    14.4424  -15.1200
            7   N5x N    16.9864  -17.6526
            8   C8x C    17.8093  -16.5200
            9   N5x N    16.9864  -15.3874
            10  X   Cl   12.0176  -17.9200
            11  N1b N    14.4424  -13.3702
            12  C8y C    12.0176  -15.1200
            13  C1c C    15.6380  -12.6798
            14  C1d C    16.8252  -13.3652
            15  X   F    18.0376  -14.0652
            16  X   F    16.1171  -14.5921
            17  X   F    17.5166  -12.1673
            18  C1a C    15.6382  -11.2703
            19  C8y C    12.0176  -13.7202
            20  C8x C    10.8051  -13.0202
            21  C8y C     9.5927  -13.7202
            22  C8x C     9.5927  -15.1200
            23  C8y C    10.8051  -15.8200
            24  X   F    13.2468  -13.0103
            25  X   F    10.8051  -17.2198
            26  O2a O     8.3782  -13.0190
            27  C1b C     7.1818  -13.7099
            28  C1b C     5.9949  -13.0247
            29  C1b C     4.8034  -13.7128
            30  N1b N     3.6140  -13.0261
            31  C1a C     2.4238  -13.7135
            32  C6a C    21.4675  -13.1592
            33  C2b C    22.6786  -13.8612
            34  O6a O    20.2565  -13.8612
            35  O6a O    21.4675  -11.7611
            36  C2b C    23.8953  -13.1592
            37  C6a C    25.1063  -13.8612
            38  O6a O    26.3173  -13.1592
            39  O6a O    25.1063  -15.2593
            40  O0  O    23.2400  -17.0100
            41  O0  O    23.2400  -17.0100
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12    6  11 1
            13    1  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19   13  18 1 #Up
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   19  24 1
            27   23  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   32  33 1
            35   32  34 1
            36   32  35 2
            37   33  36 2
            38   36  37 1
            39   37  38 1
            40   37  39 2
BRACKET     1    21.2800  -17.7800   21.2800  -16.0300
            1    23.8700  -16.0300   23.8700  -17.7800
            1  2
  ORIGINAL  1   40
  REPEAT    1   41
///
ENTRY       D06577                      Drug
NAME        Contusugene ladenovec (USAN);
            Advexin (TN)
EFFICACY    Antineoplastic
COMMENT     Gene therapy product
            Adenovirus serotype 5 (Ad5) vector carrying p53 gene [HSA:7157]
            Treatment of cancer
DBLINKS     CAS: 600735-73-7
            PubChem: 47208233
///
ENTRY       D06578                      Drug
NAME        Denagliptin tosylate (USAN)
FORMULA     C20H18F3N3O. C7H8O3S
EXACT_MASS  545.1596
MOL_WEIGHT  545.5733
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 811432-66-3
            PubChem: 47208234
            LigandBox: D06578
ATOM        38
            1   C8x C    42.6878  -31.0702
            2   C8y C    42.6878  -32.4694
            3   C8x C    41.4985  -33.1690
            4   C8x C    40.2392  -32.4694
            5   C8y C    40.2392  -31.0702
            6   C8x C    41.4985  -30.3706
            7   C8x C    37.8606  -32.4694
            8   C8y C    37.8606  -31.0702
            9   C1c C    39.0499  -30.3706
            10  C8x C    36.6013  -33.1690
            11  C8y C    35.4120  -32.4694
            12  C8x C    35.4120  -31.0702
            13  C8x C    36.6013  -30.3706
            14  X   F    43.8771  -33.1690
            15  X   F    34.2227  -33.1690
            16  C1c C    39.0499  -28.9714
            17  N1a N    37.8606  -28.2718
            18  C5a C    40.2392  -28.2718
            19  O5a O    41.4286  -28.9714
            20  N1y N    40.2392  -26.8727
            21  C1y C    39.1199  -26.0331
            22  C1x C    39.5396  -24.7039
            23  C1y C    40.9388  -24.7039
            24  C1x C    41.4286  -26.0331
            25  X   F    41.6384  -23.4446
            26  C3b C    37.7906  -26.4529
            27  N3a N    36.4614  -26.8027
            28  S4a S    47.1093  -31.2180
            29  C8y C    47.1093  -29.7918
            30  O1d O    47.1151  -32.6149
            31  C8x C    45.9229  -29.0788
            32  C8x C    48.2899  -29.0788
            33  C8x C    45.9229  -27.6529
            34  C8x C    48.2899  -27.6529
            35  C8y C    47.1093  -26.9398
            36  C1a C    47.1108  -25.5505
            37  O1d O    45.7094  -31.2209
            38  O1d O    48.5092  -31.2151
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1 #Down
            19   16  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   23  25 1 #Down
            28   21  26 1 #Down
            29   26  27 3
            30   28  29 1
            31   28  30 1
            32   29  31 1
            33   29  32 2
            34   31  33 2
            35   32  34 1
            36   33  35 1
            37   34  35 2
            38   35  36 1
            39   28  37 2
            40   28  38 2
///
ENTRY       D06579                      Drug
NAME        Denibulin hydrochloride (USAN)
FORMULA     C18H19N5O3S. HCl
EXACT_MASS  421.0975
MOL_WEIGHT  421.9011
EFFICACY    Antineoplastic
COMMENT     Vascular disrupting agents (VDAs)
            Treatment of solid tumors
DBLINKS     CAS: 779356-64-8
            PubChem: 47208235
            LigandBox: D06579
ATOM        28
            1   C8x C    14.2100  -10.9200
            2   C8y C    14.2100  -12.3200
            3   C8x C    15.4224  -13.0200
            4   C8x C    16.6349  -12.3200
            5   C8y C    16.6349  -10.9200
            6   C8x C    15.4224  -10.2200
            7   C8x C    19.0597  -12.3200
            8   C8y C    19.0597  -10.9200
            9   S2a S    17.8473  -10.2200
            10  C8x C    20.2722  -13.0200
            11  C8y C    21.4846  -12.3200
            12  C8y C    21.4846  -10.9200
            13  C8x C    20.2722  -10.2200
            14  N5x N    22.8161  -12.7526
            15  C8y C    23.6390  -11.6200
            16  N4x N    22.8161  -10.4874
            17  N1b N    25.0600  -11.6200
            18  C7a C    25.7600  -12.8324
            19  O7a O    27.1598  -12.8324
            20  O6a O    25.0696  -14.0279
            21  C1a C    27.8503  -14.0280
            22  N1b N    12.9976  -13.0200
            23  C5a C    11.8021  -12.3296
            24  C1c C    10.6147  -13.0151
            25  O5a O    11.8020  -10.9203
            26  C1a C     9.4235  -12.3271
            27  N1a N    10.6145  -14.4198
            28  X   Cl   25.3400  -16.2400
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24    2  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   24  27 1 #Up
///
ENTRY       D06580                      Drug
NAME        Dexelvucitabine (USAN/INN);
            Reverset (TN)
FORMULA     C9H10FN3O3
EXACT_MASS  227.0706
MOL_WEIGHT  227.1924
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG01440  Arabinofuranosyl type antiviral
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 134379-77-4
            PubChem: 47208236
            LigandBox: D06580
ATOM        16
            1   C1y C    19.7787  -18.6057
            2   N4y N    21.1002  -18.1847
            3   O2x O    18.6385  -17.7872
            4   C2x C    19.3343  -19.9448
            5   C8y C    22.3201  -18.8500
            6   C8x C    21.0866  -16.7782
            7   C1y C    17.5040  -18.6057
            8   C2x C    17.9368  -19.9448
            9   N5x N    23.5283  -18.1464
            10  O5x O    22.3286  -20.2445
            11  C8y C    22.2908  -16.0573
            12  C1b C    16.1707  -18.1847
            13  C8y C    23.5131  -16.7472
            14  X   F    22.2685  -14.6539
            15  O1a O    15.1298  -19.1144
            16  N1a N    24.7202  -16.0337
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15    7   8 1
            16   11  13 1
            17   13  16 1
///
ENTRY       D06581                      Drug
NAME        Disomotide (USAN/INN)
FORMULA     C47H74N10O14S
EXACT_MASS  1034.5107
MOL_WEIGHT  1035.2141
SEQUENCE    H-Ile Met Asp Gln Val Pro Phe Ser Val-OH
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Melanoma peptide vaccine
DBLINKS     CAS: 181477-43-0
            PubChem: 47208237
///
ENTRY       D06582                      Drug
NAME        Elsibucol (USAN/INN)
FORMULA     C35H54O4S2
EXACT_MASS  602.3464
MOL_WEIGHT  602.9309
EFFICACY    Anti-inflammatory, Immunosuppressant
COMMENT     Prevention of solid organ transplant rejection
TARGET      VCAM1 [HSA:7412] [KO:K06527]
DBLINKS     CAS: 216167-95-2
            PubChem: 47208238
            ChEBI: 177641
            LigandBox: D06582
ATOM        41
            1   C1d C    36.5372  -19.6499
            2   C8y C    35.3236  -18.9382
            3   C1a C    37.7389  -20.3617
            4   C1a C    35.8312  -20.8633
            5   C1a C    37.2314  -18.4422
            6   C8y C    35.3353  -17.5320
            7   C8x C    34.1218  -19.6324
            8   C8y C    34.1276  -16.8320
            9   O2a O    36.5489  -16.8378
            10  C8y C    32.9142  -18.9265
            11  C1d C    34.1335  -15.4318
            12  C8x C    32.9142  -17.5262
            13  S2a S    31.7064  -19.6265
            14  C1a C    34.1276  -14.0316
            15  C1a C    35.5278  -15.3675
            16  C1a C    32.7216  -15.3675
            17  C1d C    30.4928  -18.9205
            18  S2a S    29.2794  -19.6149
            19  C1a C    31.4849  -17.9230
            20  C1a C    29.4953  -17.9230
            21  C8y C    28.0717  -18.9147
            22  C8x C    28.0776  -17.4971
            23  C8x C    26.8465  -19.6089
            24  C8y C    26.8523  -16.7970
            25  C8y C    25.6446  -18.9088
            26  C1d C    26.8523  -15.3967
            27  C8y C    25.6446  -17.4971
            28  C1d C    24.4312  -19.6089
            29  C1a C    26.9106  -13.9966
            30  C1a C    28.2525  -15.4026
            31  C1a C    25.4463  -15.4085
            32  O1a O    24.4252  -16.7970
            33  C1a C    23.2118  -20.3091
            34  C1a C    25.1254  -20.8226
            35  C1a C    23.7194  -18.3955
            36  C1b C    37.7239  -17.5224
            37  C1b C    38.9309  -16.8318
            38  C1b C    40.1094  -17.5184
            39  C6a C    41.3329  -16.8184
            40  O6a O    42.5099  -17.5043
            41  O6a O    41.2690  -15.4005
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   10  12 2
            36   25  27 2
            37    9  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 2
///
ENTRY       D06590                      Drug
NAME        Firategrast (USAN)
FORMULA     C27H27F2NO6
EXACT_MASS  499.1806
MOL_WEIGHT  499.5032
EFFICACY    Anti-inflammatory
COMMENT     Treatment of multiple sclerosis and inflammatory bowel disease
TARGET      ITGA4 (CD49D) [HSA:3676] [KO:K06483]
DBLINKS     CAS: 402567-16-2
            PubChem: 47208241
            LigandBox: D06590
ATOM        36
            1   C8x C     9.4500  -11.9700
            2   C8y C     9.4500  -13.3700
            3   C8x C    10.6624  -14.0700
            4   C8y C    11.8749  -13.3700
            5   C8y C    11.8749  -11.9700
            6   C8y C    10.6624  -11.2700
            7   C1b C     8.2376  -14.0700
            8   O2a O     7.0421  -13.3796
            9   C1b C     5.8547  -14.0651
            10  C1a C     4.6635  -13.3771
            11  O2a O    13.1060  -14.0810
            12  C1a C    14.3112  -13.3853
            13  O2a O    10.6624   -9.8702
            14  C1a C     9.4332   -9.1603
            15  C8y C    13.1060  -11.2590
            16  C8x C    14.3112  -11.9547
            17  C8x C    15.5235  -11.2546
            18  C8y C    15.5235   -9.8546
            19  C8x C    14.3183   -9.1589
            20  C8x C    13.1059   -9.8590
            21  C1b C    16.7414   -9.1512
            22  C1c C    17.9534   -9.8507
            23  N1b N    19.1323   -9.1698
            24  C5a C    20.3281   -9.8602
            25  C8y C    21.5151   -9.1747
            26  O5a O    20.3283  -11.2697
            27  C8y C    22.7067   -9.8626
            28  C8x C    23.9191   -9.1626
            29  C8x C    23.9191   -7.7626
            30  C8x C    22.7276   -7.0747
            31  C8y C    21.5151   -7.7747
            32  X   F    20.2819   -7.0625
            33  X   F    22.7068  -11.2697
            34  C6a C    17.9540  -11.2696
            35  O6a O    19.1411  -11.9547
            36  O6a O    16.7164  -11.9851
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13    6  13 1
            14   13  14 1
            15    5  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   25  31 1
            34   31  32 1
            35   27  33 1
            36   22  34 1 #Down
            37   34  35 1
            38   34  36 2
///
ENTRY       D06596                      Drug
NAME        Forodesine (USAN/INN);
            Fodosine (TN)
FORMULA     C11H14N4O4
EXACT_MASS  266.1015
MOL_WEIGHT  266.2533
REMARK      Chemical structure group: DG01392
            Product (DG01392): D04245<JP>
EFFICACY    Antineoplastic, Purine nucleoside phosphorylase (PNP) inhibitor
COMMENT     Treatment of T-Cell malignancies such as acute lymphoblastic leukemia (ALL) and cutaneous T-Cell lymphoma (CTCL)
TARGET      PNP [HSA:4860] [KO:K03783]
DBLINKS     CAS: 209799-67-7
            PubChem: 47208247
            PDB-CCD: IMH
            LigandBox: D06596
ATOM        19
            1   C1y C    27.4995  -18.3298
            2   C1y C    28.8986  -18.3298
            3   C1y C    29.3308  -16.9992
            4   N1x N    28.1990  -16.1770
            5   C1y C    27.0672  -16.9992
            6   O1a O    26.6772  -19.4616
            7   O1a O    29.7208  -19.4616
            8   C1b C    25.7485  -16.5708
            9   C8y C    30.6496  -16.5708
            10  O1a O    24.7050  -17.5103
            11  C8y C    31.7103  -17.4906
            12  C8y C    32.9130  -16.7677
            13  N4x N    32.5972  -15.4005
            14  C8x C    31.1993  -15.2783
            15  N5x N    31.7349  -18.8895
            16  C8x C    32.9586  -19.5676
            17  N4x N    34.1613  -18.8447
            18  C8y C    34.1367  -17.4459
            19  O5x O    35.3469  -16.7185
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Down
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   11  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   12  18 1
            21   18  19 2
///
ENTRY       D06597                      Drug
NAME        Fosaprepitant dimeglumine (USAN);
            Fosaprepitant meglumine (JAN);
            Proemend (TN)
FORMULA     C23H22F7N4O6P. (C7H17NO5)2
EXACT_MASS  1004.3379
MOL_WEIGHT  1004.8337
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 2391
            ATC code: A04AD12
            Chemical structure group: DG00066
            Product (DG00066): D02968<JP/US> D06597<JP/US>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Active form of prodrug: Aprepitant [DR:D02968]
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
            CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 265121-04-8
            PubChem: 47208248
            ChEBI: 64311
            LigandBox: D06597
ATOM        67
            1   C1y C    49.9427  -15.8889
            2   C1y C    48.7520  -16.5766
            3   C8y C    53.5367  -16.5837
            4   C8x C    53.5367  -17.9831
            5   C8y C    54.7486  -18.6829
            6   C8x C    55.9607  -17.9831
            7   C8y C    55.9607  -16.5837
            8   C8x C    54.7486  -15.8839
            9   C1d C    57.1913  -15.8729
            10  C1d C    54.7486  -20.0821
            11  X   F    54.7486  -21.4816
            12  X   F    53.3268  -20.0821
            13  X   F    56.1257  -20.0821
            14  X   F    58.4032  -15.1732
            15  X   F    56.4923  -14.6625
            16  X   F    57.8918  -17.0861
            17  C1c C    52.3248  -15.8839
            18  O2a O    51.1297  -16.5741
            19  C1a C    52.3247  -14.4846
            20  O2x O    49.9425  -14.4893
            21  C1x C    48.7305  -13.7899
            22  C1x C    47.5398  -14.4776
            23  N1y N    47.5400  -15.8770
            24  C8y C    48.7520  -17.9829
            25  C8x C    47.5600  -18.6715
            26  C8x C    47.5603  -20.0709
            27  C8y C    48.7724  -20.7704
            28  C8x C    49.9645  -20.0818
            29  C8x C    49.9642  -18.6824
            30  X   F    48.7726  -22.1815
            31  C1b C    46.3070  -16.5837
            32  C8y C    45.0950  -15.8839
            33  N4x N    45.0948  -14.4614
            34  C8y C    43.7418  -14.0219
            35  N4y N    42.9058  -15.1728
            36  N5x N    43.7420  -16.3236
            37  O5x O    43.3127  -12.7027
            38  P1b P    41.5101  -15.1730
            39  O1c O    40.1101  -15.1730
            40  O1c O    41.5102  -16.5900
            41  O1c O    41.5100  -13.7900
            42  C1a C    35.3936  -20.4602
            43  N1b N    36.6047  -19.7614
            44  C1b C    37.8159  -20.4602
            45  C1c C    39.0269  -19.7614
            46  C1c C    40.2381  -20.4602
            47  C1c C    41.4493  -19.7614
            48  C1c C    42.6604  -20.4602
            49  C1b C    43.8715  -19.8080
            50  O1a O    45.0828  -20.5067
            51  O1a O    39.0269  -18.3639
            52  O1a O    40.2381  -21.8576
            53  O1a O    41.4493  -18.3639
            54  O1a O    42.6604  -21.9041
            55  C1a C    35.3936  -20.4602
            56  N1b N    36.6047  -19.7614
            57  C1b C    37.8159  -20.4602
            58  C1c C    39.0269  -19.7614
            59  C1c C    40.2381  -20.4602
            60  O1a O    40.2381  -21.8576
            61  C1c C    41.4493  -19.7614
            62  C1c C    42.6604  -20.4602
            63  C1b C    43.8715  -19.8080
            64  O1a O    45.0828  -20.5067
            65  O1a O    42.6604  -21.9041
            66  O1a O    41.4493  -18.3639
            67  O1a O    39.0269  -18.3639
BOND        68
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13    9  14 1
            14    9  15 1
            15    9  16 1
            16    3  17 1
            17   17  18 1
            18   17  19 1 #Down
            19    1  18 1 #Down
            20    1  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    2  23 1
            25    2  24 1 #Down
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  36 2
            40   34  37 2
            41   35  38 1
            42   38  39 2
            43   38  40 1
            44   38  41 1
            45   47  48 1
            46   44  45 1
            47   48  49 1
            48   49  50 1
            49   45  46 1
            50   45  51 1 #Down
            51   43  44 1
            52   46  52 1 #Down
            53   46  47 1
            54   47  53 1 #Down
            55   42  43 1
            56   48  54 1 #Up
            57   61  62 1
            58   57  58 1
            59   62  63 1
            60   63  64 1
            61   58  59 1
            62   58  67 1 #Down
            63   56  57 1
            64   59  60 1 #Down
            65   59  61 1
            66   61  66 1 #Down
            67   55  56 1
            68   62  65 1 #Up
BRACKET     1    33.6700  -22.4000   33.6700  -17.8500
            1    46.3400  -17.8500   46.3400  -22.4000
            1  2
  ORIGINAL  1   42  43  44  45  46  52  47  48  49  50  54  53  51
  REPEAT    1   55  56  57  58  59  60  61  62  63  64  65  66  67
///
ENTRY       D06598                      Drug
NAME        Gamithromycin (USAN/INN)
FORMULA     C40H76N2O12
EXACT_MASS  776.5398
MOL_WEIGHT  777.0376
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01875  15-Membered ring macrolide antibiotic
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 145435-72-9
            PubChem: 47208249
            LigandBox: D06598
ATOM        54
            1   C1y C    18.0297  -15.0738
            2   C1y C    16.8190  -15.6995
            3   O2a O    19.5915  -16.0387
            4   C1z C    18.0763  -13.6758
            5   C1y C    16.8189  -17.0215
            6   C1a C    16.0107  -14.6713
            7   C1y C    20.9428  -15.2726
            8   C1x C    17.2110  -13.0327
            9   C1a C    19.2407  -14.3016
            10  O1a O    19.2524  -13.0263
            11  O2a O    17.5558  -18.9460
            12  C1y C    15.6665  -17.6651
            13  C1y C    21.6681  -16.5126
            14  O2x O    21.6564  -14.0206
            15  C1y C    17.2007  -11.6989
            16  C1y C    19.1585  -19.6597
            17  C7x C    14.5433  -16.9689
            18  C1a C    15.6372  -18.9871
            19  C1y C    23.1014  -16.5009
            20  O1a O    20.9545  -17.7645
            21  C1y C    23.0954  -14.0206
            22  N1y N    16.5452  -10.8102
            23  C1a C    18.5687  -11.0035
            24  C1x C    19.1585  -21.1045
            25  O2x O    20.3990  -18.9460
            26  O7x O    14.5668  -15.6469
            27  O6a O    13.5896  -17.9458
            28  C1x C    23.8090  -15.2609
            29  N1c N    23.8207  -17.7468
            30  C1a C    23.8090  -12.7748
            31  C1x C    15.1885  -10.7693
            32  C1z C    20.3990  -21.8182
            33  C1y C    21.6446  -19.6597
            34  C1y C    13.4378  -14.9741
            35  C1a C    25.1838  -18.6536
            36  C1a C    25.1134  -17.0509
            37  C1y C    14.5261  -11.6751
            38  C1y C    21.6446  -21.1045
            39  C1a C    22.8848  -18.9460
            40  C1z C    13.4263  -13.6465
            41  C1b C    12.2798  -15.5945
            42  C1y C    14.5902  -13.0147
            43  C1a C    13.4379  -10.9966
            44  O1a O    22.8848  -21.8182
            45  C1a C    12.1394  -14.1553
            46  O1a O    12.2798  -12.5584
            47  C1a C    12.2504  -16.9220
            48  O1a O    15.7367  -13.6873
            49  C1a C    19.4672  -23.1478
            50  C1b C    17.0492   -9.5147
            51  C1b C    18.4626   -9.5034
            52  C1a C    19.1501   -8.2907
            53  O2a O    21.0990  -23.0352
            54  C1a C    22.4700  -23.0373
BOND        56
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   32  38 1
            38   33  39 1 #Up
            39   34  40 1
            40   34  41 1 #Down
            41   37  42 1
            42   37  43 1 #Up
            43   38  44 1 #Down
            44   40  45 1 #Down
            45   40  46 1 #Up
            46   41  47 1
            47   42  48 1 #Up
            48   21  28 1
            49   33  38 1
            50   40  42 1
            51   32  49 1 #Up
            52   22  50 1
            53   50  51 1
            54   51  52 1
            55   32  53 1 #Down
            56   53  54 1
///
ENTRY       D06600                      Drug
NAME        Giripladib (USAN)
FORMULA     C41H36ClF3N2O4S
EXACT_MASS  744.2036
MOL_WEIGHT  745.2488
EFFICACY    Analgesic, Anti-inflammatory, Cytosolic phospholipase A2-alpha inhibitor
COMMENT     Treatment of pain and symptomatic management of arthritis
TARGET      PLA2G4A [HSA:5321] [KO:K16342]
DBLINKS     CAS: 865200-20-0
            PubChem: 47208251
            LigandBox: D06600
ATOM        52
            1   C8x C    32.5500  -28.6300
            2   C8x C    32.5500  -30.0300
            3   C8x C    33.7624  -30.7300
            4   C8x C    34.9749  -30.0300
            5   C8y C    34.9749  -28.6300
            6   C8x C    33.7624  -27.9300
            7   C1c C    36.2060  -27.9190
            8   C8y C    37.4112  -28.6147
            9   N4y N    36.2057  -26.5301
            10  C8x C    37.4116  -30.0296
            11  C8x C    38.6242  -30.7293
            12  C8x C    39.8365  -30.0289
            13  C8x C    39.8360  -28.6139
            14  C8x C    38.6234  -27.9143
            15  C8y C    37.3278  -25.7143
            16  C8y C    36.8988  -24.3950
            17  C8y C    35.5114  -24.3954
            18  C8y C    35.0831  -25.7149
            19  C8x C    34.5744  -23.3553
            20  C8y C    33.2050  -23.6467
            21  C8x C    32.7767  -24.9663
            22  C8x C    33.7138  -26.0064
            23  C1b C    38.5224  -26.3900
            24  C1b C    39.7349  -25.6900
            25  N1b N    40.9473  -26.3900
            26  S4a S    42.1597  -25.6900
            27  C1b C    43.3722  -26.3900
            28  C8y C    44.5846  -25.6900
            29  C8y C    45.7970  -26.3900
            30  O3c O    41.1698  -24.7001
            31  O3c O    43.1497  -24.7001
            32  C1b C    37.5695  -23.2060
            33  C8x C    47.0094  -25.6900
            34  C8x C    47.0095  -24.2900
            35  C8x C    45.7971  -23.5900
            36  C8x C    44.5846  -24.2900
            37  C1d C    45.7970  -27.7899
            38  X   F    45.7970  -29.1899
            39  X   F    44.5846  -28.4899
            40  X   F    47.0094  -28.4899
            41  C1b C    38.9899  -23.2229
            42  C1b C    39.6750  -22.0020
            43  C8y C    41.0750  -22.0020
            44  C8x C    41.7693  -23.2041
            45  C8x C    43.1693  -23.2039
            46  C8y C    43.8691  -21.9914
            47  C8x C    43.1749  -20.7893
            48  C8x C    41.7749  -20.7895
            49  C6a C    45.2900  -21.9914
            50  O6a O    45.9851  -23.1953
            51  O6a O    45.9949  -20.7704
            52  X   Cl   32.2636  -22.6016
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    9  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20    9  18 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 2
            26   15  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 2
            33   26  30 2
            34   26  31 2
            35   16  32 1
            36   29  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   28  36 1
            41   29  37 1
            42   37  38 1
            43   37  39 1
            44   37  40 1
            45   32  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   46  47 1
            52   47  48 2
            53   43  48 1
            54   46  49 1
            55   49  50 2
            56   49  51 1
            57   20  52 1
///
ENTRY       D06601                      Drug
NAME        Hemoglobin glutamer-256 (human) (USAN);
            Polyheme (TN)
EFFICACY    Blood substitute (oxygen-carryng)
COMMENT     Immediate replacement of lost oxygen-carrying capacity due to red blood cell loss
DBLINKS     CAS: 679404-95-6
            PubChem: 47208252
///
ENTRY       D06604                      Drug
NAME        Hyaluronidase (human recombinant) (USAN);
            Vorhyaluronidase alfa (genetical recombination) (JAN);
            Hylenex recombinant (TN)
FORMULA     C2327H3553N589O667S20
EXACT_MASS  51060.6624
MOL_WEIGHT  51092.9558
SEQUENCE    LNFRAPPVIP NVPFLWAWNA PSEFCLGKFD EPLDMSLFSF IGSPRINATG QGVTIFYVDR
            LGYYPYIDSI TGVTVNGGIP QKISLQDHLD KAKKDITFYM PVDNLGMAVI DWEEWRPTWA
            RNWKPKDVYK NRSIELVQQQ NVQLSLTEAT EKAKQEFEKA GKDFLVETIK LGKLLRPNHL
            WGYYLFPDCY NHHYKKPGYN GSCFNVEIKR NDDLSWLWNE STALYPSIYL NTQQSPVAAT
            LYVRNRVREA IRVSKIPDAK SPLPVFAYTR IVFTDQVLKF LSQDELVYTF GETVALGASG
            IVIWGTLSIM RSMKSCLLLD NYMETILNPY IINVTLAAKM CSQVLCQEQG VCIRKNWNSS
            DYLHLNPDNF AIQLEKGGKF TVRGKPTLED LEQFSEKFYC SCYSTLSCKE KADVKDTDAV
            DVCIADGVCI DAFLKPPMET EEPQIFY
            (Disulfide bridge: 25-316, 189-203, 341-352, 346-400, 402-408, 423-429; Glycosylation site: 47, 131, 200, 219, 333, 358, 440)
  TYPE      Peptide
REMARK      ATC code: B06AA03
            Chemical structure group: DG00190
            Product (DG00190): D04455<US> D04456<US> D06604<US>
            Product (mixture): D11393<US> D11560<US> D11967<JP/US>
EFFICACY    Adjuvant (spreading)
COMMENT     Hyaluronidase [KO:K01197] [EC:3.2.1.35]
DBLINKS     CAS: 757971-58-7
            PubChem: 47208255
///
ENTRY       D06606                      Drug
NAME        Ibuprofen lysine (USAN);
            Ibuprofen L-lysine (JAN);
            Solufenum;
            Neoprofen (TN)
FORMULA     C13H18O2. C6H14N2O2
EXACT_MASS  352.2362
MOL_WEIGHT  352.4684
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2190
            ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
EFFICACY    Anti-inflammatory, COX inhibitor
  DISEASE   Patent ductus arteriosus [DS:H01630]
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 57469-77-9
            PubChem: 47208257
            LigandBox: D06606
            NIKKAJI: J300.133D
ATOM        25
            1   O6a O    20.3332   -6.2439
            2   C6a C    19.1211   -6.9446
            3   C1c C    17.9081   -6.2451
            4   O6a O    19.1217   -8.3447
            5   C8y C    16.6960   -6.9458
            6   C8x C    15.4888   -6.2435
            7   C8x C    14.2768   -6.9443
            8   C8y C    14.2774   -8.3444
            9   C8x C    15.4903   -9.0437
            10  C8x C    16.7023   -8.3429
            11  C1b C    13.0652   -9.0449
            12  C1c C    11.8523   -8.3456
            13  C1a C    10.6402   -9.0462
            14  C1a C    11.8516   -6.9455
            15  C1a C    17.9073   -4.8397
            16  C1c C    25.1750   -7.3860
            17  C1b C    26.3902   -6.7082
            18  C6a C    24.0241   -6.6381
            19  N1a N    25.2159   -8.7940
            20  C1b C    27.5997   -7.4211
            21  O6a O    22.7971   -7.3218
            22  O6a O    24.0240   -5.2357
            23  C1b C    28.8269   -6.7373
            24  C1b C    30.0364   -7.4562
            25  N1a N    31.2633   -6.7724
BOND        24
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
            16   16  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
///
ENTRY       D06607                      Drug
NAME        Imisopasem manganese (USAN/INN)
FORMULA     C21H35N5. Mn. 2Cl
EXACT_MASS  482.165
MOL_WEIGHT  483.3801
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Relief of pain and inflammation
            Superoxide dismutase mimetic
DBLINKS     CAS: 218791-21-0
            PubChem: 47208258
            LigandBox: D06607
ATOM        29
            1   C8x C    25.2000  -13.7900
            2   C8y C    25.2000  -15.1900
            3   N5x N    26.3900  -15.8900
            4   C8y C    27.6500  -15.1900
            5   C8x C    27.6500  -13.7900
            6   C8x C    26.3900  -13.0900
            7   C1x C    28.8400  -15.8900
            8   C1x C    24.0100  -15.8900
            9   C1y C    23.3800  -18.5500
            10  C1x C    22.1200  -17.9900
            11  C1x C    21.0000  -18.8300
            12  C1x C    21.1400  -20.2300
            13  C1x C    22.4700  -20.7900
            14  C1y C    23.5900  -19.9500
            15  C1y C    29.4700  -18.5500
            16  C1x C    30.7300  -17.9900
            17  C1x C    31.8500  -18.8300
            18  C1x C    31.7100  -20.2300
            19  C1x C    30.3800  -20.7900
            20  C1y C    29.2600  -19.9500
            21  N1x N    24.0100  -17.2900
            22  N1x N    28.8400  -17.2900
            23  N1x N    24.6053  -21.1812
            24  N1x N    28.3147  -21.1812
            25  C1x C    25.1781  -22.5048
            26  C1x C    27.8811  -22.5021
            27  Z   Mn   25.9000  -19.0400 #2+
            28  X   Cl   24.6400  -25.7600 #-
            29  X   Cl   27.9300  -25.7600 #-
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     2   8 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   15  20 1
            21    8  21 1
            22    9  21 1 #Up
            23    7  22 1
            24   15  22 1 #Down
            25   14  23 1 #Down
            26   20  24 1 #Up
            27   23  25 1
            28   24  26 1
            29   25  26 1
///
ENTRY       D06608                      Drug
NAME        Iodofiltic acid I 123 (USAN/INN);
            15-(4-Iodophenyl)-3(R,S)-methylpentadecanoic acid (123I);
            15-(p-Iodophenyl)-3-methylpentadecanoic acid (123I);
            Zemiva (TN)
FORMULA     C22H35IO2
EXACT_MASS  454.1693
MOL_WEIGHT  458.4166
REMARK      Same as: C13426
            Therapeutic category: 4300
            Product: D06608<JP>
EFFICACY    Diagnostic aid, Radioactive agent
COMMENT     Metabolic imaging pharmaceutical for detection of ischemic myocardium
DBLINKS     PubChem: 47208259
            ChEBI: 31683
            LigandBox: D06608
ATOM        25
            1   C8y C    39.2000  -17.2900
            2   C1b C    38.0100  -16.5900
            3   C8x C    40.3900  -16.5900
            4   C8x C    39.2000  -18.6900
            5   C1b C    36.8200  -17.2900
            6   C8x C    41.5800  -17.2900
            7   C8x C    40.3900  -19.3200
            8   C8y C    41.5800  -18.6200
            9   X   I    43.1900  -19.6700
            10  C1b C    35.6300  -16.5900
            11  C1b C    34.4400  -17.2900
            12  C1b C    33.2500  -16.5900
            13  C1b C    32.0600  -17.2900
            14  C1b C    30.8700  -16.5900
            15  C1b C    29.6100  -17.2900
            16  C1b C    28.4200  -16.5900
            17  C1b C    27.2300  -17.2900
            18  C1b C    26.0400  -16.5900
            19  C1b C    24.8500  -17.2900
            20  C1c C    23.6600  -16.5900
            21  C1a C    23.6600  -15.2600
            22  C1b C    22.4700  -17.2900
            23  C6a C    21.2800  -16.5900
            24  O6a O    20.0900  -17.2900
            25  O6a O    21.2800  -15.2600
BOND        25
            1     1   4 1
            2    12  13 1
            3     2   5 1
            4    13  14 1
            5     3   6 1
            6    14  15 1
            7     4   7 2
            8    15  16 1
            9     6   8 2
            10   16  17 1
            11    7   8 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15   19  20 1
            16    5  10 1
            17   20  21 1
            18    1   2 1
            19   20  22 1
            20   10  11 1
            21   22  23 1
            22    1   3 2
            23   23  24 1
            24   11  12 1
            25   23  25 2
///
ENTRY       D06609                      Drug
NAME        Lapaquistat acetate (JAN/USAN)
FORMULA     C33H41ClN2O9
EXACT_MASS  644.2501
MOL_WEIGHT  645.1396
EFFICACY    Antihyperlipidemic, Cholesterol-lowering agent, Squalene synthetase inhibitor
TARGET      FDFT1 [HSA:2222] [KO:K00801]
DBLINKS     CAS: 189060-13-7
            PubChem: 47208260
            LigandBox: D06609
ATOM        45
            1   C5x C    31.5634  -17.2994
            2   C1y C    30.7213  -16.1898
            3   O2x O    31.0565  -14.8330
            4   C1y C    32.3175  -14.2549
            5   N1y N    32.9692  -17.3246
            6   C8y C    33.5711  -14.8772
            7   C8y C    33.8576  -16.2459
            8   C8x C    35.1888  -16.6830
            9   C8x C    36.2330  -15.7486
            10  C8y C    35.9466  -14.3799
            11  C8x C    34.6152  -13.9428
            12  X   Cl   37.0233  -13.4165
            13  O5x O    30.8417  -18.4990
            14  C1b C    33.6473  -18.8294
            15  C1d C    35.0698  -18.8549
            16  C1b C    36.4698  -18.8549
            17  C1a C    35.0574  -20.2299
            18  C1a C    35.0826  -17.4301
            19  C1a C    39.1943  -18.7857
            20  O7a O    37.1901  -20.0306
            21  C7a C    38.5698  -19.9944
            22  O6a O    39.3130  -21.2066
            23  C1b C    29.5176  -16.8700
            24  C5a C    28.3051  -16.1700
            25  N1y N    27.0927  -16.8700
            26  O5a O    28.3051  -14.7702
            27  C1x C    25.8782  -16.1688
            28  C1x C    24.6658  -16.8688
            29  C1y C    24.6658  -18.2688
            30  C1x C    25.8803  -18.9700
            31  C1x C    27.0927  -18.2700
            32  C1b C    23.4337  -18.9804
            33  C6a C    22.2290  -18.2850
            34  O6a O    21.0464  -18.9680
            35  O6a O    22.2286  -16.8704
            36  C8y C    32.3392  -12.8800
            37  C8x C    33.6331  -12.1988
            38  C8x C    33.5852  -10.7990
            39  C8x C    32.3839  -10.0800
            40  C8y C    31.1599  -10.7612
            41  C8y C    31.1379  -12.1610
            42  O2a O    29.9598  -10.0428
            43  C1a C    28.7507  -10.7154
            44  O2a O    29.9159  -12.8411
            45  C1a C    28.6817  -12.1028
BOND        48
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13   10  12 1
            14    1  13 2
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   16  20 1
            21   20  21 1
            22   21  22 2
            23   21  19 1
            24    2  23 1 #Up
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   25  31 1
            34   29  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38    4  36 1 #Down
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   36  41 1
            45   40  42 1
            46   42  43 1
            47   41  44 1
            48   44  45 1
///
ENTRY       D06610                      Drug
NAME        Lapuleucel-T (USAN);
            APC 8024;
            Neuvenge (TN)
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cancers over-expressing Her2/neu
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
DBLINKS     CAS: 845680-07-1
            PubChem: 47208261
///
ENTRY       D06611                      Drug
NAME        Lexatumumab (USAN/INN)
FORMULA     C6346H9832N1720O2002S42
EXACT_MASS  143510.869
MOL_WEIGHT  143599.0211
EFFICACY    Antineoplastic, Anti-TRAIL receptor 2 antibody
COMMENT     Monoclonal antibody
TARGET      TNFRSF10B (TRAILR2, CD262) [HSA:8795] [KO:K04722]
DBLINKS     CAS: 845816-02-6
            PubChem: 47208262
            NIKKAJI: J2.677.509D
///
ENTRY       D06612                      Drug
NAME        Linaclotide acetate (USAN)
FORMULA     C59H79N15O21S6. C2H4O2
EXACT_MASS  1585.411
MOL_WEIGHT  1586.7884
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AX04
            Chemical structure group: DG00079
            Product (DG00079): D09355<JP/US>
EFFICACY    Peristaltic accelerator, Enterotoxin receptor agonist
COMMENT     Treatment of gastrointestinal disorders including irritable bowel syndrome with constipation (IBS-C) and chronic constipation (CC)
TARGET      GUCY2C [HSA:2984] [KO:K12320]
INTERACTION  
DBLINKS     CAS: 851199-60-5
            PubChem: 47208263
            LigandBox: D06612
ATOM        105
            1   C6a C    44.5200  -32.9000
            2   C1a C    45.7100  -33.6000
            3   O6a O    44.5200  -31.5000
            4   O6a O    43.3300  -33.6000
            5   C6a C    11.5500  -23.3100
            6   C1b C    12.7400  -24.0100
            7   C1b C    14.0000  -23.3100
            8   C1y C    15.1900  -24.0100
            9   N1x N    16.3800  -23.3100
            10  C5x C    17.6400  -24.0100
            11  C1y C    18.8300  -23.3100
            12  N1x N    20.0200  -24.0100
            13  C5x C    21.2800  -23.3100
            14  C1y C    22.4700  -24.0100
            15  C1x C    23.6600  -23.3100
            16  S3x S    24.9200  -24.0100
            17  S3x S    24.9200  -25.4100
            18  C1x C    23.7300  -26.1100
            19  C1y C    23.7300  -27.5100
            20  N1x N    22.5400  -28.2100
            21  C5x C    21.2800  -27.5100
            22  C1y C    20.0900  -28.2100
            23  N1x N    18.9000  -27.5100
            24  C5x C    17.6400  -28.2100
            25  C1y C    16.4500  -27.5100
            26  C1b C    15.2600  -28.2100
            27  O5x O    21.2800  -26.1100
            28  C1b C    20.0900  -32.2700
            29  O5x O    17.6400  -29.6100
            30  C8y C    15.2600  -29.6100
            31  N1x N    16.4500  -26.1100
            32  C5x C    15.2600  -25.4100
            33  O5x O    17.6400  -25.2700
            34  C1b C    18.8300  -21.9100
            35  O5x O    21.2800  -21.9100
            36  N1a N    22.4700  -25.4100
            37  S3a S    20.0200  -21.2100
            38  C5a C    24.9200  -28.2100
            39  N1b N    26.1800  -27.5100
            40  C1c C    27.3700  -28.2100
            41  C5a C    28.5600  -27.5100
            42  N1y N    29.8200  -28.2100
            43  O5a O    24.9200  -29.6100
            44  C8x C    14.0700  -30.3100
            45  C8x C    14.0700  -31.7100
            46  C8y C    15.2600  -32.4100
            47  C8x C    16.4500  -31.7100
            48  C8x C    16.4500  -30.3100
            49  O1a O    15.2600  -33.8100
            50  O5x O    14.0700  -26.1100
            51  O5a O    28.5600  -26.1100
            52  C1x C    29.8200  -29.6100
            53  C1x C    31.1500  -30.0300
            54  C1x C    31.9200  -28.9100
            55  C1y C    31.1500  -27.7900
            56  C5a C    31.5700  -26.4600
            57  O5a O    32.9700  -26.1800
            58  N1b N    30.6600  -25.4100
            59  C1c C    30.6600  -24.0100
            60  C5a C    31.8500  -23.3100
            61  C1a C    29.4700  -23.3100
            62  O5a O    33.0400  -24.0100
            63  N1b N    31.8500  -21.9100
            64  C1c C    30.6600  -21.2100
            65  C1b C    29.4700  -21.9100
            66  C5a C    30.6600  -19.8100
            67  S3a S    28.3500  -21.2100
            68  N1b N    31.8500  -19.1100
            69  C1c C    33.0400  -19.8100
            70  O5a O    29.4700  -19.1100
            71  C5a C    33.0400  -21.2100
            72  N1b N    34.3000  -21.9100
            73  C1b C    34.3000  -23.3100
            74  C1c C    34.2300  -19.1100
            75  O1a O    35.4200  -19.8100
            76  C1a C    34.2300  -17.7100
            77  S3a S    21.2800  -32.9700
            78  S3a S    31.5000  -32.8300
            79  C5a C    35.4900  -24.0100
            80  N1b N    35.4900  -30.2400
            81  O5a O    34.3000  -20.5100
            82  C1b C    26.8100  -29.6100
            83  C5a C    27.5100  -30.8000
            84  O5a O    28.8400  -30.8000
            85  N1a N    26.7400  -32.0600
            86  O5a O    36.6800  -23.3100
            87  C1c C    34.0200  -31.3600
            88  C1b C    32.6200  -31.3600
            89  C5a C    34.7200  -32.5500
            90  N1b N    36.1200  -32.6200
            91  C1c C    37.3100  -33.3200
            92  C1b C    38.5700  -32.6200
            93  O5a O    34.0200  -33.7400
            94  C6a C    37.3100  -34.7200
            95  O6a O    36.1200  -35.4200
            96  O6a O    38.5000  -35.4200
            97  C8y C    38.5700  -31.2200
            98  C8x C    39.7600  -30.5200
            99  C8x C    39.7600  -29.1200
            100 C8y C    38.5700  -28.4200
            101 C8x C    37.3100  -29.1200
            102 C8x C    37.3100  -30.5200
            103 O1a O    38.5700  -27.0200
            104 O6a O    10.3600  -24.0100
            105 O6a O    11.5500  -21.9100
BOND        109
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     8   7 1 #Down
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   19  18 1 #Up
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   21  27 2
            26   22  28 1
            27   24  29 2
            28   26  30 1
            29   25  31 1 #Down
            30   31  32 1
            31   32   8 1
            32   10  33 2
            33   11  34 1 #Down
            34   13  35 2
            35   14  36 1 #Down
            36   34  37 1
            37   19  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   38  43 2
            43   30  44 2
            44   44  45 1
            45   45  46 2
            46   46  47 1
            47   47  48 2
            48   30  48 1
            49   46  49 1
            50   32  50 2
            51   41  51 2
            52   42  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  42 1
            57   55  56 1 #Down
            58   56  57 2
            59   56  58 1
            60   58  59 1
            61   59  60 1
            62   59  61 1 #Up
            63   60  62 2
            64   60  63 1
            65   64  63 1 #Up
            66   64  65 1
            67   64  66 1
            68   37  67 1
            69   66  68 1
            70   68  69 1
            71   66  70 2
            72   69  71 1
            73   71  72 1
            74   72  73 1
            75   69  74 1
            76   74  75 1 #Up
            77   74  76 1
            78   28  77 1
            79   77  78 1
            80   73  79 1
            81   79  80 1
            82   67  65 1
            83   71  81 2
            84   40  82 1 #Down
            85   82  83 1
            86   83  84 2
            87   83  85 1
            88   79  86 2
            89   87  80 1
            90   87  88 1
            91   88  78 1
            92   87  89 1
            93   89  90 1
            94   91  90 1 #Up
            95   91  92 1
            96   89  93 2
            97   91  94 1
            98   94  95 1
            99   94  96 2
            100  92  97 1
            101  97  98 1
            102  98  99 2
            103  99 100 1
            104 100 101 2
            105 101 102 1
            106  97 102 2
            107 100 103 1
            108   5 104 1
            109   5 105 2
///
ENTRY       D06613                      Drug
NAME        Lorcaserin hydrochloride (USAN);
            APD-356;
            Belviq (TN)
FORMULA     C11H14ClN. HCl
EXACT_MASS  231.0582
MOL_WEIGHT  232.1495
REMARK      ATC code: A08AA11
            Chemical structure group: DG03052
EFFICACY    Appetite suppressant, Serotonin 5-HT2c receptor agonist
TARGET      HTR2C [HSA:3358] [KO:K04157]
DBLINKS     CAS: 846589-98-8
            PubChem: 47208264
            ChEBI: 65350
            LigandBox: D06613
ATOM        14
            1   C1x C    18.3601  -18.8358
            2   C1y C    17.5079  -17.7130
            3   C8y C    17.8471  -16.3400
            4   C8y C    19.1232  -15.7550
            5   N1x N    19.7826  -18.8613
            6   C1x C    20.3917  -16.3847
            7   C1x C    20.6816  -17.7698
            8   C1a C    16.1499  -18.1054
            9   C8x C    19.1232  -14.3383
            10  C8x C    17.9242  -13.6464
            11  C8y C    16.7069  -14.3497
            12  X   Cl   15.5088  -13.6585
            13  C8x C    16.7070  -15.7801
            14  X   Cl   23.7502  -15.9221
BOND        14
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     2   8 1 #Down
            9     4   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   11  13 1
            14    3  13 2
///
ENTRY       D06618                      Drug
NAME        Methylnaltrexone bromide (JAN/USAN);
            Relistor (TN)
FORMULA     C21H26NO4. Br
EXACT_MASS  435.1045
MOL_WEIGHT  436.3394
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
            Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AH01
            Product: D06618<US>
            Product (mixture): D10751<US>
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of peripheral side effects of opioid therapy
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 73232-52-7
            PubChem: 47208269
            LigandBox: D06618
ATOM        27
            1   C1z C    20.5488  -23.1468
            2   C8y C    20.5488  -21.8205
            3   C1z C    21.7355  -23.8449
            4   C1y C    19.4318  -23.7751
            5   C1x C    21.7355  -22.5185
            6   C8y C    19.4318  -21.2620
            7   C8y C    21.7355  -21.2620
            8   C1y C    22.8524  -23.1468
            9   C1x C    21.7355  -25.1014
            10  O2x O    18.1055  -22.4487
            11  C5x C    19.4318  -25.1014
            12  C1x C    23.9694  -22.5185
            13  C8y C    19.4318  -19.9356
            14  C1x C    22.8524  -21.8903
            15  C8x C    21.7355  -19.9356
            16  N2y N    23.9694  -23.8449 #+
            17  C1x C    20.5488  -25.7995
            18  O5x O    18.3149  -25.7995
            19  C8x C    20.6186  -19.3074
            20  O1a O    18.3149  -19.3074
            21  O1a O    22.9921  -24.8222
            22  C1b C    25.3655  -23.8449
            23  C1y C    26.0636  -25.1014
            24  C1x C    26.0611  -26.4783
            25  C1x C    27.2658  -25.7726
            26  C1a C    23.9694  -25.2411
            27  X   Br   25.9240  -21.6808 #-
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   24  25 1
            29   25  23 1
            30   23  24 1
            31   16  26 1
///
ENTRY       D06619                      Drug
NAME        Mifamurtide (USAN);
            Mifamurtide hydrate;
            Mepact (TN)
FORMULA     C59H108N6O19P. Na. xH2O
REMARK      ATC code: L03AX15
EFFICACY    Antineoplastic
COMMENT     Peptides with muramic acid
            Osteosarcoma
TARGET      TLR4 (CD284) [HSA:7099] [KO:K10160]
            NOD2 [HSA:64127] [KO:K10165]
DBLINKS     CAS: 838853-48-8
            PubChem: 47208270
            LigandBox: D06619
ATOM        87
            1   O0  O    31.2626  -23.0218
            2   Z   Na   31.0850  -17.6468 #+
            3   O2b O    27.8101  -15.3397
            4   P1b P    28.5104  -16.5302
            5   O2b O    27.8101  -17.7207
            6   C1b C    27.8101  -19.1213
            7   C1c C    26.6196  -19.8917
            8   O7a O    25.4291  -19.1914
            9   C7a C    24.1685  -19.8917
            10  C1b C    22.9780  -19.1914
            11  C1b C    21.7875  -19.8917
            12  C1b C    20.5270  -19.1914
            13  C1b C    19.3365  -19.8917
            14  C1b C    18.0759  -19.1914
            15  C1b C    16.8854  -19.8917
            16  C1b C    15.6949  -19.1914
            17  C1b C    14.4344  -19.8917
            18  C1b C    13.2439  -19.1914
            19  C1b C    12.0534  -19.8917
            20  C1b C    10.7928  -19.1914
            21  C1b C     9.6023  -19.8917
            22  C1b C     8.4118  -19.1914
            23  C1b C    26.6196  -21.2923
            24  O7a O    25.4291  -21.9926
            25  C7a C    25.4291  -23.3932
            26  C1b C    24.2386  -24.0935
            27  O6a O    26.6196  -24.0935
            28  C1b C    23.0481  -23.3932
            29  C1b C    21.7875  -24.0935
            30  C1b C    20.5970  -23.3932
            31  C1b C    19.4065  -24.0935
            32  C1b C    18.1460  -23.3932
            33  C1b C    16.9555  -24.0935
            34  C1b C    15.7650  -23.3932
            35  C1b C    14.5044  -24.0935
            36  C1b C    13.3139  -23.3932
            37  C1b C    12.1234  -24.0935
            38  C1b C    10.8629  -23.3932
            39  C1b C     9.6724  -24.0935
            40  C1b C     8.4818  -23.3932
            41  C1a C     7.2213  -24.0935
            42  O6a O    24.1685  -21.2923
            43  O1c O    29.7009  -15.8299
            44  O1c O    29.4908  -17.5106 #-
            45  C1b C     7.1513  -19.8917
            46  C1a C     5.9608  -19.1914
            47  C1y C     7.2213   -8.9670
            48  C1y C     7.2213  -10.4376
            49  C1y C     8.4118  -11.1379
            50  C1y C     9.6724  -10.4376
            51  C1y C     9.6724   -8.9670
            52  O2x O     8.4118   -8.2667
            53  O2a O     8.4118  -12.5385
            54  C1c C     9.6023  -13.1688
            55  C1a C    10.7928  -12.5385
            56  C5a C     9.6023  -14.6394
            57  N1b N    10.7928  -15.2697
            58  O5a O     8.4118  -15.3397
            59  C1c C    11.9833  -14.6394
            60  C5a C    13.2439  -15.3397
            61  N1b N    14.4344  -14.6394
            62  C1c C    15.6249  -15.3397
            63  C1b C    16.8854  -14.6394
            64  C1b C    18.0759  -15.3397
            65  C5a C    19.2664  -14.6394
            66  O5a O    13.2439  -16.7403
            67  C1a C    11.9833  -13.2388
            68  C5a C    15.6249  -16.7403
            69  O5a O    14.4344  -17.4406
            70  N1a N    16.8154  -17.4406
            71  O5a O    19.2664  -13.2388
            72  N1b N    10.8629  -11.1379
            73  C5a C    12.0534  -10.4376
            74  O5a O    13.2439  -11.0679
            75  C1a C    12.0534   -8.9670
            76  O1a O    10.8629   -8.2667
            77  C1b C     6.0308   -8.2667
            78  O1a O     4.7703   -8.9670
            79  O1a O     6.0308  -11.1379
            80  N1b N    20.4570  -15.3397
            81  C1c C    21.7175  -14.6394
            82  C5a C    22.9080  -15.3397
            83  N1b N    24.1685  -14.6394
            84  C1b C    25.3591  -15.3397
            85  C1b C    26.5496  -14.6394
            86  C1a C    21.7175  -13.2388
            87  O5a O    22.9080  -16.7403
BOND        85
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20    7  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   25  27 2
            25   26  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   37  38 1
            36   38  39 1
            37   39  40 1
            38   40  41 1
            39    9  42 2
            40    4  43 2
            41    4  44 1
            42   22  45 1
            43   45  46 1
            44   47  48 1
            45   48  49 1
            46   49  50 1
            47   50  51 1
            48   51  52 1
            49   47  52 1
            50   49  53 1 #Up
            51   53  54 1
            52   54  55 1 #Down
            53   54  56 1
            54   56  57 1
            55   56  58 2
            56   57  59 1
            57   59  60 1
            58   60  61 1
            59   61  62 1
            60   62  63 1
            61   63  64 1
            62   64  65 1
            63   60  66 2
            64   59  67 1 #Up
            65   62  68 1 #Down
            66   68  69 2
            67   68  70 1
            68   65  71 2
            69   50  72 1 #Down
            70   72  73 1
            71   73  74 2
            72   73  75 1
            73   51  76 1
            74   47  77 1 #Up
            75   77  78 1
            76   48  79 1 #Down
            77   65  80 1
            78   81  80 1 #Up
            79   81  82 1
            80   82  83 1
            81   83  84 1
            82   84  85 1
            83   85   3 1
            84   81  86 1
            85   82  87 2
BRACKET     1    29.4000  -23.8700   29.4000  -22.1900
            1    31.8500  -22.1900   31.8500  -23.8700
            1  x
  ORIGINAL  1    1
  REPEAT    1 
///
ENTRY       D06620            Mixture   Drug
NAME        dl-Camphor and ethanol;
            Camphor (TN)
COMPONENT   dl-Camphor [DR:D00098], Ethanol [DR:D06542] or Methylated alcohol
REMARK      Therapeutic category: 2645
            Product: D06620<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipruritic
INTERACTION  
DBLINKS     PubChem: 47208271
///
ENTRY       D06621                      Drug
NAME        Motavizumab (USAN/INN)
FORMULA     C6476H10014N1706O2008S48
EXACT_MASS  145346.0521
MOL_WEIGHT  145436.1498
REMARK      ATC code: J06BD02
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 677010-34-3
            PubChem: 47208272
///
ENTRY       D06622                      Drug
NAME        Nebivolol hydrochloride (USAN);
            Bystolic (TN)
FORMULA     C22H25F2NO4. HCl
EXACT_MASS  441.1518
MOL_WEIGHT  441.8959
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AB12
            Chemical structure group: DG00319
            Product (DG00319): D06622<US>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Highly selective b1 antagonist with non-adrenergic vasodilating properties due to the release of nitric oxide from vascular endothelium, studied in the treatment of hypertension, congestive heart failure and other cardiovascular events
TARGET      ADRB1 [HSA:153] [KO:K04141]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 152520-56-4
            PubChem: 47208273
            ChEBI: 132912
            LigandBox: D06622
ATOM        30
            1   C8x C     9.1244  -16.2075
            2   C8y C     9.1244  -17.6104
            3   C8x C    10.3392  -18.3119
            4   C8y C    11.5543  -17.6104
            5   C8y C    11.5543  -16.2075
            6   C8x C    10.3392  -15.5060
            7   C1x C    12.7692  -18.3119
            8   C1x C    13.9842  -17.6104
            9   C1y C    13.9842  -16.2075
            10  O2x O    12.7692  -15.5060
            11  C1c C    15.1843  -15.5145
            12  X   F     7.9094  -18.3119
            13  C1b C    16.3751  -16.2019
            14  O1a O    15.1844  -14.1033
            15  N1b N    17.5684  -15.5129
            16  C1b C    18.7605  -16.2011
            17  C1c C    19.9531  -15.5125
            18  C1y C    21.1457  -16.2009
            19  O1a O    19.9532  -14.1032
            20  C1x C    21.1458  -17.6102
            21  C1x C    22.3609  -18.3115
            22  C8y C    23.5758  -17.6099
            23  C8y C    23.5756  -16.2007
            24  O2x O    22.3606  -15.4994
            25  C8x C    24.7908  -18.3113
            26  C8y C    26.0057  -17.6097
            27  C8x C    26.0056  -16.2005
            28  C8x C    24.7906  -15.4992
            29  X   F    27.2390  -18.3218
            30  X   Cl   29.3300  -16.0300
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    2  12 1
            14   11  13 1
            15   11  14 1 #Up
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1 #Down
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   18  24 1
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   26  29 1
///
ENTRY       D06623                      Drug
NAME        Olanzapine pamoate (USAN);
            Olanzapine pamoate monohydrate;
            Zyprexa (TN)
FORMULA     C23H16O6. C17H20N4S. H2O
EXACT_MASS  718.2461
MOL_WEIGHT  718.8173
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AH03
            Chemical structure group: DG00898
            Product (DG00898): D00454<JP/US> D06623<US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Multi-acting-receptor-targeting-antipsychotics (MARTA)
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR6 [HSA:3362] [KO:K04162]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 221373-18-8
            PubChem: 47208274
            LigandBox: D06623
ATOM        52
            1   C8y C    11.3427  -11.7361
            2   C8y C    10.4996  -10.6169
            3   C8y C    10.8416   -9.2533
            4   N4x N    12.1122   -8.6764
            5   N5x N    12.7566  -11.7665
            6   C8y C    13.3709   -9.3068
            7   C8y C    13.6543  -10.6847
            8   S2x S     9.6504   -8.5067
            9   C8y C     8.5722   -9.4089
            10  C8x C     9.0970  -10.6428
            11  C1a C     7.2332   -9.0864
            12  N1y N    10.6172  -12.9326
            13  C8x C    14.9821  -11.1260
            14  C8x C    16.0283  -10.1966
            15  C8x C    15.7450   -8.8188
            16  C8x C    14.4171   -8.3774
            17  C1x C     9.2325  -12.9729
            18  C1x C     8.5684  -14.2046
            19  N1y N     9.3030  -15.3956
            20  C1x C    10.6877  -15.4251
            21  C1x C    11.3518  -14.1236
            22  C1a C     8.6088  -16.6086
            23  C8x C    16.8979  -13.3774
            24  C8x C    16.8979  -14.7572
            25  C8x C    18.0927  -15.4470
            26  C8x C    19.2877  -14.7572
            27  C8y C    19.2877  -13.3774
            28  C8y C    18.0927  -12.6876
            29  C8y C    20.4825  -12.6876
            30  C8y C    20.4825  -11.3078
            31  C8y C    19.2877  -10.6180
            32  C8x C    18.0927  -11.3078
            33  C1b C    22.3693  -13.5166
            34  C8y C    23.9624  -12.6976
            35  C8y C    25.1320  -13.3729
            36  C8y C    26.3269  -12.6829
            37  C8x C    26.3269  -11.3032
            38  C8y C    25.1572  -10.6280
            39  C8y C    23.9623  -11.3179
            40  C8x C    25.1320  -14.7526
            41  C8x C    26.3270  -15.4424
            42  C8x C    27.5218  -14.7525
            43  C8x C    27.5218  -13.3728
            44  C6a C    19.2877   -9.2384
            45  O6a O    20.5011   -8.5377
            46  O6a O    18.1114   -8.5592
            47  C6a C    25.1570   -9.2383
            48  O6a O    23.9765   -8.5569
            49  O6a O    26.3662   -8.5399
            50  O1a O    21.6794  -10.6168
            51  O1a O    22.7422  -10.6134
            52  O0  O    22.8900  -16.5200
BOND        57
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13    1  12 1
            14    7  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    6  16 2
            19   12  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   12  21 1
            25   19  22 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   27  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   28  32 1
            37   29  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   34  39 2
            45   35  40 1
            46   40  41 2
            47   41  42 1
            48   42  43 2
            49   36  43 1
            50   31  44 1
            51   44  45 2
            52   44  46 1
            53   38  47 1
            54   47  48 2
            55   47  49 1
            56   30  50 1
            57   39  51 1
///
ENTRY       D06625                      Drug
NAME        Omtriptolide sodium (USAN)
FORMULA     C24H27O9. Na
EXACT_MASS  482.1553
MOL_WEIGHT  482.4555
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01725  Epoxide
EFFICACY    Antineoplastic
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 195883-09-1
            PubChem: 47208276
            LigandBox: D06625
ATOM        34
            1   C1y C    30.7539  -16.4083
            2   C1z C    30.7539  -17.7645
            3   C1y C    31.9284  -18.4426
            4   C1z C    33.1030  -17.7645
            5   C1z C    33.1030  -16.4083
            6   C1y C    31.9284  -15.7301
            7   C1y C    34.2774  -18.4426
            8   C1x C    35.4519  -17.7645
            9   C1y C    35.4519  -16.4083
            10  C1z C    34.2774  -15.7301
            11  C2y C    36.6265  -15.7301
            12  C2y C    36.6265  -14.3739
            13  C1x C    35.4519  -13.6958
            14  C1x C    34.2774  -14.3739
            15  C1x C    38.9755  -15.7301
            16  O7x O    38.9755  -14.3739
            17  C7x C    37.8010  -13.6958
            18  O6a O    37.8010  -12.3396
            19  O2x O    29.5794  -17.0864
            20  O2x O    33.1030  -15.0520
            21  O2x O    33.1030  -19.1207
            22  C1c C    29.5794  -18.4426
            23  C1a C    28.4212  -17.7738
            24  C1a C    29.5793  -19.7986
            25  O7a O    31.9284  -20.4746
            26  C1a C    33.7350  -17.0864
            27  C7a C    30.7376  -21.1622
            28  C1b C    29.5713  -20.4889
            29  C1b C    28.4252  -21.1507
            30  O6a O    30.7378  -22.5090
            31  C6a C    27.2690  -20.4830
            32  O6a O    26.1180  -21.1477 #-
            33  O6a O    27.2689  -19.1188
            34  Z   Na   24.3117  -21.1529 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 2
            22    1  19 1 #Up
            23    5  20 1 #Down
            24    4  21 1 #Down
            25    7  21 1 #Down
            26    6  20 1 #Down
            27    2  22 1
            28   22  23 1
            29   22  24 1
            30    2  19 1 #Up
            31    3  25 1 #Down
            32   10  26 1 #Down
            33   25  27 1
            34   27  28 1
            35   28  29 1
            36   27  30 2
            37   29  31 1
            38   31  32 1
            39   31  33 2
///
ENTRY       D06626                      Drug
NAME        Onamelatucel-L (USAN);
            Canvaxin (TN)
EFFICACY    Antineoplastic
COMMENT     Treatment of cancer, primarily melanoma
DBLINKS     PubChem: 47208277
///
ENTRY       D06627                      Drug
NAME        Ovemotide (USAN/INN)
FORMULA     C46H71N9O14
EXACT_MASS  973.512
MOL_WEIGHT  974.1078
EFFICACY    Antineoplastic
COMMENT     Melanoma peptide vaccine
DBLINKS     CAS: 181477-91-8
            PubChem: 47208278
            LigandBox: D06627
ATOM        69
            1   C1c C    12.6196  -18.4736
            2   C5a C    13.8180  -19.1786
            3   N1b N    15.0869  -18.4736
            4   C1c C    16.2853  -19.1786
            5   C5a C    17.4836  -18.4736
            6   N1b N    18.7525  -19.1786
            7   C1c C    20.0213  -18.4736
            8   C1b C    11.4212  -19.1786
            9   N1a N    12.6196  -17.0638
            10  O5a O    13.8180  -20.5884
            11  C1b C    16.2853  -20.5884
            12  C1c C    17.4836  -21.2933
            13  C1a C    18.6820  -20.5884
            14  C1a C    17.4836  -22.7032
            15  C5a C    21.4305  -19.1786
            16  C1b C    20.0213  -17.0638
            17  O5a O    22.4182  -18.4736
            18  N1y N    21.4157  -20.5617
            19  C1y C    22.5321  -21.3904
            20  C1x C    22.1015  -22.7621
            21  C1x C    20.6846  -22.7520
            22  C1x C    20.2665  -21.3602
            23  C5a C    23.6870  -20.5884
            24  N1b N    24.9559  -21.2933
            25  C1b C    26.1542  -20.5884
            26  C5a C    27.3526  -21.2933
            27  N1y N    28.5510  -20.5884
            28  O5a O    23.6870  -19.1786
            29  O5a O    27.3526  -22.7032
            30  C1x C    29.9609  -21.0113
            31  C1x C    30.7363  -19.8130
            32  C1x C    29.8904  -18.6851
            33  C1y C    28.5509  -19.1786
            34  C5a C    27.5641  -18.1917
            35  N1b N    27.5641  -16.7818
            36  O5a O    26.2952  -18.7556
            37  C1c C    26.3657  -16.0769
            38  C1c C    25.1673  -16.7818
            39  C5a C    26.3657  -14.6671
            40  C1a C    23.9690  -16.0769
            41  C1a C    25.1673  -18.1917
            42  O5a O    27.5641  -13.9621
            43  N1b N    25.1673  -13.9621
            44  C1c C    25.1673  -12.5522
            45  C1c C    26.3657  -11.8473
            46  C5a C    23.9690  -11.8473
            47  N1b N    22.7706  -12.5522
            48  C1c C    21.5722  -11.8473
            49  O1a O    27.5641  -12.5522
            50  C1a C    26.3657  -10.3670
            51  O5a O    23.9690  -10.3670
            52  C6a C    20.3738  -12.5522
            53  C1c C    21.5722  -10.3670
            54  C1a C    22.7706   -9.6621
            55  C1a C    20.3738   -9.6621
            56  O6a O    19.1754  -11.8473
            57  O6a O    20.3738  -13.6805
            58  O5a O    17.4836  -17.0638
            59  C1b C    18.8231  -16.3479
            60  C6a C    18.7998  -14.9401
            61  O6a O    17.5500  -14.2467
            62  O6a O    19.7271  -14.4249
            63  C8y C    10.1919  -18.4821
            64  C8x C    10.1809  -17.1018
            65  C8x C     8.9560  -16.4076
            66  C8y C     7.7423  -17.1212
            67  C8x C     7.7532  -18.5015
            68  C8x C     8.9782  -19.1957
            69  O1a O     6.5026  -16.4189
BOND        71
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 1
            8     1   9 1 #Down
            9     2  10 2
            10    4  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   15  17 2
            17   15  18 1
            18   19  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23   19  23 1 #Down
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   23  28 2
            29   26  29 2
            30   27  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   27  33 1
            35   33  34 1 #Down
            36   34  35 1
            37   34  36 2
            38   35  37 1
            39   37  38 1 #Up
            40   37  39 1
            41   38  40 1
            42   38  41 1
            43   39  42 2
            44   39  43 1
            45   44  43 1 #Down
            46   44  45 1
            47   44  46 1
            48   46  47 1
            49   47  48 1
            50   45  49 1 #Up
            51   45  50 1
            52   46  51 2
            53   48  52 1
            54   48  53 1 #Down
            55   53  54 1
            56   53  55 1
            57   52  56 1
            58   52  57 2
            59    5  58 2
            60   16  59 1
            61   59  60 1
            62   60  61 1
            63   60  62 2
            64    8  63 1
            65   63  64 2
            66   64  65 1
            67   65  66 2
            68   66  67 1
            69   67  68 2
            70   63  68 1
            71   66  69 1
///
ENTRY       D06629                      Drug
NAME        Pafuramidine maleate (USAN);
            DB289
FORMULA     C20H20N4O3. C4H4O4
EXACT_MASS  480.1645
MOL_WEIGHT  480.47
EFFICACY    Antimalarial, Antiprotozoal
COMMENT     Treatment of malaria, African sleeping sickness, and pneumocystis pneumonia
DBLINKS     CAS: 837369-26-3
            PubChem: 47208280
            LigandBox: D06629
ATOM        35
            1   C8x C    30.9534  -18.6667
            2   C8x C    32.3579  -18.6667
            3   C8y C    32.7918  -17.3310
            4   O2x O    31.6556  -16.5055
            5   C8y C    30.5195  -17.3310
            6   C8x C    35.2244  -17.3310
            7   C8y C    34.0082  -16.6288
            8   C8y C    29.3031  -16.6288
            9   C8x C    28.0869  -17.3310
            10  C8x C    29.3031  -15.2243
            11  C8x C    28.0869  -14.5221
            12  C8y C    26.8707  -15.2243
            13  C8x C    26.8707  -16.6288
            14  C8x C    36.4406  -16.6288
            15  C8y C    36.4406  -15.2243
            16  C8x C    35.2244  -14.5221
            17  C8x C    34.0082  -15.2243
            18  C2c C    37.6488  -14.5268
            19  N1b N    38.8453  -15.2178
            20  N2a N    37.6489  -13.1194
            21  O2a O    40.0378  -14.5294
            22  C1a C    41.2321  -15.2190
            23  C2c C    25.6625  -14.5268
            24  N1b N    24.4660  -15.2178
            25  N2a N    25.6624  -13.1194
            26  O2a O    23.2735  -14.5294
            27  C1a C    22.0792  -15.2190
            28  C6a C    39.4985  -19.5862
            29  C2b C    38.8234  -18.4215
            30  O6a O    38.8989  -20.8264
            31  O6a O    40.8491  -19.5799
            32  C2b C    37.2065  -18.4277
            33  C6a C    36.5375  -19.5985
            34  O6a O    35.1869  -19.5985
            35  O6a O    37.2190  -20.8325
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 2
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   12  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   28  29 1
            31   28  30 1
            32   28  31 2
            33   29  32 2
            34   32  33 1
            35   33  34 1
            36   33  35 2
///
ENTRY       D06630                      Drug
NAME        Pramiconazole (USAN/INN)
FORMULA     C35H39F2N7O4
EXACT_MASS  659.3032
MOL_WEIGHT  659.7255
CLASS       Antifungal
             DG01523  Triazole antifungal
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 219923-85-0
            PubChem: 47208281
            ChEBI: 188777
            LigandBox: D06630
ATOM        48
            1   O2x O    10.4980  -16.4472
            2   C1z C     9.0981  -16.4472
            3   C1x C     8.6781  -17.7771
            4   O2x O     9.7980  -18.6170
            5   C1y C    10.9179  -17.7771
            6   C1b C     7.6982  -16.4472
            7   N4y N     6.9983  -17.6371
            8   C8y C     9.7980  -15.2573
            9   C8x C    11.1979  -15.2573
            10  C8x C    11.8978  -14.0674
            11  C8y C    11.1979  -12.8075
            12  C8x C     9.7980  -12.8075
            13  C8y C     9.0981  -14.0674
            14  X   F    11.9078  -11.6010
            15  X   F     7.6983  -14.0846
            16  C8x C     5.6049  -17.7721
            17  N5x N     5.3027  -19.1390
            18  C8x C     6.5093  -19.8488
            19  N5x N     7.5572  -18.9206
            20  C1b C    12.1302  -18.4770
            21  O2a O    13.3426  -17.7771
            22  C8y C    14.7425  -17.7771
            23  C8x C    15.4485  -19.0003
            24  C8x C    16.8483  -19.0005
            25  C8y C    17.5485  -17.7882
            26  C8x C    16.8424  -16.5651
            27  C8x C    15.4426  -16.5649
            28  N1y N    18.9673  -17.7886
            29  C1x C    19.6619  -18.9925
            30  C1x C    21.0618  -18.9928
            31  N1y N    21.7620  -17.7806
            32  C1x C    21.0673  -16.5767
            33  C1x C    19.6674  -16.5764
            34  C8y C    23.1669  -17.7809
            35  C8x C    23.8650  -18.9905
            36  C8x C    25.2648  -18.9908
            37  C8y C    25.9651  -17.7787
            38  C8x C    25.2670  -16.5690
            39  C8x C    23.8672  -16.5687
            40  N1y N    27.3666  -17.7790
            41  C5x C    28.1883  -18.9105
            42  N1y N    29.5183  -18.4786
            43  C1x C    29.5186  -17.0803
            44  C1x C    28.1888  -16.6479
            45  C1c C    30.6616  -19.3099
            46  C1a C    31.9336  -18.7440
            47  C1a C    30.5141  -20.7097
            48  O5x O    27.7612  -20.2242
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Up
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    2   8 1 #Down
            15   11  14 1
            16   13  15 1
            17    7  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    7  19 1
            22    5  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   37  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 1
            50   40  44 1
            51   42  45 1
            52   45  46 1
            53   45  47 1
            54   41  48 2
///
ENTRY       D06631                      Drug
NAME        Prinaberel (USAN/INN)
FORMULA     C15H10FNO3
EXACT_MASS  271.0645
MOL_WEIGHT  271.2432
CLASS       Hormonal agent
             DG01584  Estrogen receptor agonist
              DG01630  beta-Estrogen receptor agonist
EFFICACY    Anti-inflammatory, Estrogen receptor beta agonist
COMMENT     Treatment of arthritis
TARGET      NR3A2 (ESR2) [HSA:2100] [KO:K08551]
DBLINKS     CAS: 524684-52-4
            PubChem: 47208282
            PDB-CCD: 041
            LigandBox: D06631
ATOM        20
            1   C8x C    16.5900  -19.3900
            2   C8y C    16.5900  -17.9900
            3   C8x C    17.7800  -17.2900
            4   C8y C    19.0400  -17.9900
            5   C8y C    19.0400  -19.3900
            6   C8y C    17.7800  -20.0900
            7   N5x N    20.3700  -17.5700
            8   C8y C    21.1400  -18.6900
            9   O2x O    20.3700  -19.8100
            10  C8y C    22.5400  -18.6900
            11  C8x C    23.2400  -19.9024
            12  C8y C    24.6400  -19.9024
            13  C8y C    25.3400  -18.6900
            14  C8x C    24.6400  -17.4776
            15  C8x C    23.2400  -17.4776
            16  O1a O    26.7400  -18.6900
            17  C2b C    17.7628  -21.4899
            18  O1a O    15.3747  -17.2949
            19  X   F    25.3304  -21.0979
            20  C2a C    18.9792  -22.2124
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    6  17 1
            20    2  18 1
            21   12  19 1
            22   17  20 2
///
ENTRY       D06632                      Drug
NAME        Pruvanserin (USAN/INN)
FORMULA     C22H21FN4O
EXACT_MASS  376.1699
MOL_WEIGHT  376.4267
REMARK      Chemical structure group: DG01278
EFFICACY    Antidepressant, Antipsychotic, Serotonin receptor antagonist
COMMENT     Insomnia, major depression, and schizophrenia
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 443144-26-1
            PubChem: 47208283
            ChEBI: 177485
            LigandBox: D06632
ATOM        28
            1   C8x C    11.9000  -24.4300
            2   C8x C    11.9000  -25.8300
            3   C8x C    13.1124  -26.5300
            4   C8y C    14.3249  -25.8300
            5   C8y C    14.3249  -24.4300
            6   C8y C    13.1124  -23.7300
            7   C8y C    15.6564  -26.2626
            8   C8x C    16.4793  -25.1300
            9   N4x N    15.6564  -23.9974
            10  C3b C    16.0875  -27.5894
            11  C5a C    13.1124  -22.3302
            12  O5a O    11.8832  -21.6203
            13  N1y N    14.3080  -21.6398
            14  C1x C    15.4952  -22.3252
            15  C1x C    16.7076  -21.6253
            16  N1y N    16.7077  -20.2253
            17  C1x C    15.5205  -19.5398
            18  C1x C    14.3081  -20.2398
            19  C1b C    17.9346  -19.5167
            20  C1b C    19.1418  -20.2135
            21  C8y C    20.3232  -19.5313
            22  C8x C    21.5176  -20.2210
            23  C8x C    22.7301  -19.5210
            24  C8y C    22.7301  -18.1210
            25  C8x C    21.5357  -17.4314
            26  C8x C    20.3232  -18.1313
            27  X   F    23.9534  -17.4146
            28  N3a N    16.4499  -28.9417
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12    6  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   10  28 3
///
ENTRY       D06633                      Drug
NAME        Pruvanserin hydrochloride (USAN)
FORMULA     C22H21FN4O. HCl
EXACT_MASS  412.1466
MOL_WEIGHT  412.8877
REMARK      Chemical structure group: DG01278
EFFICACY    Antidepressant, Antipsychotic, Serotonin receptor antagonist
COMMENT     Insomnia, major depression, and schizophrenia
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 443144-27-2
            PubChem: 47208284
            LigandBox: D06633
ATOM        29
            1   C8x C    25.6523  -18.6862
            2   C8x C    25.6523  -20.0900
            3   C8x C    26.8680  -20.7919
            4   C8y C    28.0837  -20.0900
            5   C8y C    28.0837  -18.6862
            6   C8y C    26.8680  -17.9843
            7   C8y C    29.4188  -20.5238
            8   C8x C    30.2440  -19.3881
            9   N4x N    29.4188  -18.2525
            10  C3b C    29.8511  -21.8542
            11  C5a C    26.8680  -16.5807
            12  O5a O    25.6354  -15.8689
            13  N1y N    28.0668  -15.8885
            14  C1x C    29.2572  -16.5757
            15  C1x C    30.4729  -15.8739
            16  N1y N    30.4730  -14.4701
            17  C1x C    29.2826  -13.7828
            18  C1x C    28.0669  -14.4847
            19  C1b C    31.7032  -13.7596
            20  C1b C    32.9137  -14.4583
            21  C8y C    34.0983  -13.7743
            22  C8x C    35.2959  -14.4658
            23  C8x C    36.5117  -13.7639
            24  C8y C    36.5117  -12.3601
            25  C8x C    35.3141  -11.6687
            26  C8x C    34.0983  -12.3705
            27  X   F    37.7383  -11.6518
            28  N3a N    30.2145  -23.2102
            29  X   Cl   34.3000  -18.2000
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12    6  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   10  28 3
///
ENTRY       D06634                      Drug
NAME        Relacatib (USAN/INN)
FORMULA     C27H32N4O6S
EXACT_MASS  540.2043
MOL_WEIGHT  540.6312
EFFICACY    Osteoporosis agent, Cathepsin K inhibitor
COMMENT     Treatment of osteoporosis
TARGET      CTSK [HSA:1513] [KO:K01371]
DBLINKS     CAS: 362505-84-8
            PubChem: 47208285
            LigandBox: D06634
ATOM        38
            1   C1y C    35.0700  -19.7400
            2   C1x C    33.8100  -19.7400
            3   C1x C    32.8300  -20.8600
            4   C1y C    33.1100  -22.1900
            5   N1y N    35.9800  -20.9300
            6   C5x C    34.3700  -22.8200
            7   C1x C    35.6300  -22.1200
            8   O5x O    34.2300  -24.2200
            9   C1a C    35.7000  -18.5500
            10  S4a S    37.5200  -20.3000
            11  C8y C    38.7708  -20.9289
            12  N5x N    39.8682  -20.1488
            13  C8x C    41.1502  -20.8404
            14  C8x C    41.1470  -22.2491
            15  C8x C    40.0184  -22.9666
            16  C8x C    38.7676  -22.3376
            17  O3c O    36.7087  -19.1399
            18  O3c O    38.3678  -19.1749
            19  N1b N    31.5000  -22.8900
            20  C5a C    30.3100  -22.2600
            21  C1c C    29.1200  -22.8900
            22  O5a O    30.3100  -20.8600
            23  N1b N    27.9300  -22.2600
            24  C5a C    26.7400  -22.8900
            25  C8y C    25.6200  -22.2600
            26  C1b C    29.1200  -25.2000
            27  C1c C    27.9300  -25.9000
            28  C1a C    26.7400  -25.2700
            29  C1a C    27.9300  -27.3000
            30  O5a O    26.7400  -24.2900
            31  C8x C    25.2000  -20.9300
            32  C8y C    23.8000  -20.9300
            33  C8y C    23.3800  -22.2600
            34  O2x O    24.5000  -23.0300
            35  C8x C    22.8900  -19.8800
            36  C8x C    21.4900  -20.1600
            37  C8x C    21.0700  -21.4900
            38  C8x C    21.9800  -22.5400
BOND        41
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     1   9 1 #Up
            10    5  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   10  17 2
            19   10  18 2
            20    4  19 1 #Up
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   21  26 1 #Down
            28   26  27 1
            29   27  28 1
            30   27  29 1
            31   24  30 2
            32   25  31 2
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   25  34 1
            37   32  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   33  38 2
///
ENTRY       D06635                      Drug
NAME        Rilonacept (USAN/INN);
            Arcalyst (TN)
FORMULA     C9030H13932N2400O2670S74
EXACT_MASS  201080.7512
MOL_WEIGHT  201206.5291
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC04
            Product: D06635<US>
EFFICACY    Anti-inflammatory, Antirheumatic
  DISEASE   Cryopyrin-associated periodic syndromes [DS:H00282]
COMMENT     Rilonacept is IL-1 receptor fusion protein consisting of the Fc portion of human IgG1 and the human IL-1 receptor.
TARGET      IL1 [HSA:3552 3553] [KO:K04383 K04519]
INTERACTION  
DBLINKS     CAS: 501081-76-1
            PubChem: 47208286
///
ENTRY       D06636                      Drug
NAME        Rinfabate (USAN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 405341-12-0
            PubChem: 47208287
///
ENTRY       D06637                      Drug
NAME        Romidepsin (JAN/USAN/INN);
            Istodax (TN)
FORMULA     C24H36N4O6S2
EXACT_MASS  540.2076
MOL_WEIGHT  540.6958
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01XH02
            Product: D06637<JP/US>
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
  DISEASE   Peripheral T-cell lymphoma [DS:H01892]
            Cutaneous T-Cell Lymphoma [DS:H01463]
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 128517-07-7
            PubChem: 47208288
            ChEBI: 61080
            LigandBox: D06637
            NIKKAJI: J575.851C
ATOM        36
            1   S3x S    18.9000  -16.8000
            2   S3x S    18.9000  -18.2000
            3   C1x C    20.6724  -18.9000
            4   C1x C    22.5149  -18.2000
            5   C2x C    22.5149  -16.8000
            6   N1x N    18.9000  -14.0000
            7   C1y C    17.6876  -14.7000
            8   C1x C    17.6876  -16.1000
            9   C2x C    23.7273  -16.1000
            10  C5x C    18.9000  -12.6000
            11  C1y C    20.1124  -11.9000
            12  O5x O    17.6876  -11.9000
            13  N1x N    21.5124  -11.9000
            14  C1c C    20.1124  -10.5000
            15  C1a C    21.3079   -9.8096
            16  C1a C    18.8833   -9.7902
            17  C5x C    22.5373  -12.6700
            18  O5x O    23.7518  -11.9688
            19  C1x C    22.5373  -14.0700
            20  C1y C    23.7518  -14.7712
            21  C5x C    16.2876  -14.7000
            22  N1x N    16.2876  -21.3500
            23  O5x O    15.3090  -13.7212
            24  O7x O    25.5018  -14.7712
            25  C2y C    18.0767  -22.0598
            26  C5x C    19.8407  -21.3646
            27  C2b C    18.0766  -23.4499
            28  C1a C    16.8517  -24.1571
            29  N1x N    21.5838  -22.0477
            30  O5x O    19.8411  -19.9503
            31  C1y C    23.3373  -21.3584
            32  C7x C    25.5056  -22.0445
            33  C1c C    23.3374  -19.9503
            34  C1a C    24.5293  -19.2620
            35  C1a C    22.1045  -19.2382
            36  O6a O    26.3265  -23.1651
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     1   8 1
            8     5   9 2
            9     6  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Up
            14   14  15 1
            15   14  16 1
            16   17  18 2
            17   13  17 1
            18   17  19 1
            19   19  20 1
            20   20   9 1
            21    7  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1
            25   22  25 1
            26   25  26 1
            27   25  27 2
            28   27  28 1
            29   26  29 1
            30   26  30 2
            31   29  31 1
            32   31  32 1
            33   31  33 1 #Up
            34   33  34 1
            35   33  35 1
            36   24  32 1
            37   32  36 2
///
ENTRY       D06638                      Drug
NAME        Rosabulin (USAN)
FORMULA     C22H16N4O2S
EXACT_MASS  400.0994
MOL_WEIGHT  400.453
EFFICACY    Antineoplastic
COMMENT     Treatment of therapeutic resistant cancers
DBLINKS     CAS: 501948-05-6
            PubChem: 47208289
            LigandBox: D06638
ATOM        29
            1   C8x C    10.8500  -14.0700
            2   C8y C    10.8500  -15.4700
            3   C8x C    12.0624  -16.1700
            4   C8x C    13.2749  -15.4700
            5   C8y C    13.2749  -14.0700
            6   C8x C    12.0624  -13.3700
            7   C3b C     9.6376  -16.1700
            8   N3a N     8.4251  -16.8700
            9   C1b C    14.5060  -13.3590
            10  C8y C    15.7112  -14.0547
            11  N4y N    16.1156  -15.4005
            12  C8y C    17.5268  -15.4303
            13  C8y C    17.9913  -14.0973
            14  C8x C    16.8670  -13.2437
            15  O5a O    20.4161  -15.4973
            16  C5a C    20.4161  -14.0973
            17  C5a C    19.2037  -13.3973
            18  C8x C    15.3902  -16.5979
            19  C8x C    16.0645  -17.8249
            20  C8x C    17.4758  -17.8546
            21  C8x C    18.2011  -16.6572
            22  O5a O    19.2042  -11.9702
            23  N1b N    21.6584  -13.3804
            24  C8y C    22.8448  -14.0659
            25  S2x S    22.8448  -15.4659
            26  N5x N    24.1763  -15.8985
            27  C8y C    24.9992  -14.7659
            28  C8x C    24.1763  -13.6332
            29  C1a C    26.3900  -14.7659
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   15  16 2
            17   16  17 1
            18   13  17 1
            19   11  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   12  21 1
            24   17  22 2
            25   16  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   27  29 1
///
ENTRY       D06639                      Drug
NAME        Rusalatide acetate (USAN);
            Chrysalin (TN)
FORMULA     (C97H147N29O35S)3. (C2H4O2)2
EXACT_MASS  7050.1428
MOL_WEIGHT  7054.4341
SEQUENCE    Ala Gly Tyr Lys Pro Asp Glu Gly Lys Arg Gly Asp Ala Cys Glu Gly
            Asp Ser Gly Gly Pro Phe Val-NH2
  TYPE      Peptide
EFFICACY    Revascularization agent, Tissue repair agent
COMMENT     Promotes healing of bone, skin, wounds, cartilage, cardiovascular tissue and ligaments / tendons
DBLINKS     CAS: 875455-82-6
            PubChem: 47208290
///
ENTRY       D06640                      Drug
NAME        Senicapoc (USAN)
FORMULA     C20H15F2NO
EXACT_MASS  323.1122
MOL_WEIGHT  323.336
EFFICACY    Anti-anemic (sickle cell), Potassium intermediate/small conductance calcium-activated channel antagonist
COMMENT     Treatment of disorders mediated by a calcium activated intermediate conductance potassium ion channel antagonist
TARGET      KCNN4 [HSA:3783] [KO:K04945]
DBLINKS     CAS: 289656-45-7
            PubChem: 47208291
            LigandBox: D06640
ATOM        24
            1   C8x C    14.4452  -16.1718
            2   C8y C    13.7470  -17.3853
            3   C8x C    14.4488  -18.5967
            4   C8x C    15.8488  -18.5947
            5   C8y C    16.5470  -17.3812
            6   C8x C    15.8452  -16.1698
            7   C1d C    17.9687  -17.3790
            8   C8y C    19.3493  -17.3768
            9   C5a C    17.9665  -15.9806
            10  C8y C    17.9709  -18.7804
            11  C8x C    20.0421  -18.5726
            12  C8x C    21.4421  -18.5706
            13  C8y C    22.1403  -17.3572
            14  C8x C    21.4476  -16.1613
            15  C8x C    20.0476  -16.1634
            16  C8x C    16.7618  -19.4810
            17  C8x C    16.7640  -20.8810
            18  C8x C    17.9775  -21.5791
            19  C8x C    19.1866  -20.8785
            20  C8x C    19.1845  -19.4785
            21  X   F    12.3470  -17.3873
            22  X   F    23.5515  -17.3550
            23  O5a O    16.7682  -15.2909
            24  N1a N    19.2108  -15.2599
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17   10  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   10  20 1
            23    2  21 1
            24   13  22 1
            25    9  23 2
            26    9  24 1
///
ENTRY       D06641                      Drug
NAME        Sergliflozin etabonate (USAN)
FORMULA     C23H28O9
EXACT_MASS  448.1733
MOL_WEIGHT  448.463
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
INTERACTION  
DBLINKS     CAS: 408504-26-7
            PubChem: 47208292
            ChEBI: 188680
            LigandBox: D06641
ATOM        32
            1   C1y C    12.1800  -25.3400
            2   C1y C    12.1800  -26.7400
            3   C1y C    13.3924  -27.4400
            4   C1y C    14.6049  -26.7400
            5   O2x O    14.6049  -25.3400
            6   C1y C    13.3924  -24.6400
            7   O2a O    15.8360  -27.4510
            8   C8y C    15.8360  -28.8510
            9   C8x C    14.6165  -29.5552
            10  C8x C    14.6166  -30.9552
            11  C8x C    15.8291  -31.6551
            12  C8x C    17.0486  -30.9509
            13  C8y C    17.0485  -29.5509
            14  C1b C    18.2892  -28.8343
            15  C8y C    19.4897  -29.5273
            16  C8x C    19.4900  -30.9397
            17  C8x C    20.7027  -31.6394
            18  C8y C    21.9149  -30.9390
            19  C8x C    21.9145  -29.5267
            20  C8x C    20.7019  -28.8270
            21  O2a O    23.1243  -31.6368
            22  C1a C    24.3169  -30.9477
            23  O1a O    13.3924  -28.8398
            24  O1a O    10.9676  -27.4400
            25  O1a O    10.9676  -24.6400
            26  C1b C    13.3924  -23.2402
            27  O7a O    12.1632  -22.5303
            28  C7a C    12.1632  -21.1303
            29  O6a O    13.3839  -20.4254
            30  O7a O    10.9675  -20.4401
            31  C1b C     9.7721  -21.1305
            32  C1a C     8.5847  -20.4450
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25    3  23 1 #Down
            26    2  24 1 #Up
            27    1  25 1 #Down
            28    6  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   28  30 1
            33   30  31 1
            34   31  32 1
///
ENTRY       D06642                      Drug
NAME        Sevelamer carbonate (USAN);
            Renvela(TN)
FORMULA     ((C3H7N)m. (C3H5ClO)n)x. (CH2O3)y
REMARK      ATC code: V03AE02
            Chemical structure group: DG01161
            Product (DG01161): D01983<JP/US> D06642<US>
EFFICACY    Antihyperphosphatemic
COMMENT     Control of serum phosphorus in patients with chronic kidney disease (phosphate binder)
INTERACTION  
DBLINKS     CAS: 845273-93-0
            PubChem: 47208293
///
ENTRY       D06644                      Drug
NAME        Sipuleucel-T (USP);
            Provenge (TN)
REMARK      ATC code: L03AX17
            Product: D06644<US>
EFFICACY    Antineoplastic, Autologous CD54+ cell
  DISEASE   Prostate cancer, castrate-resistant [DS:H00024]
COMMENT     Cellular therapy product
            Cancer vaccine (Product is a specific actie immunotherapeutic composed of antigen-loaded autologous antigen presenting cells designed to stimulate a T cell immune response specific for the tumor associated antigen prostatic acid phosphatase.)
DBLINKS     CAS: 917381-47-6
            PubChem: 47208295
///
ENTRY       D06645                      Drug
NAME        Sitagliptin phosphate (USAN);
            Sitagliptin phosphate hydrate (JP18);
            Sitagliptin phosphate monohydrate;
            Januvia (TN)
FORMULA     C16H15F6N5O. H3PO4. H2O
EXACT_MASS  523.1055
MOL_WEIGHT  523.3241
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BH01
            Chemical structure group: DG00118
            Product (DG00118): D06645<JP/US>
            Product (mixture): D10261<US> D11064<JP> D11066<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Mixture of Juvisync (TN)
            Treatment of type 2 diabetes mellitus and related disorders
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 654671-77-9
            PubChem: 47208296
            LigandBox: D06645
ATOM        34
            1   C8y C     8.1200  -12.2500
            2   C8x C     8.1200  -13.6500
            3   C8y C     9.3324  -14.3500
            4   C8y C    10.5449  -13.6500
            5   C8x C    10.5449  -12.2500
            6   C8y C     9.3324  -11.5500
            7   X   F     9.3324  -10.1502
            8   X   F     9.3324  -15.7498
            9   X   F     6.9076  -11.5500
            10  C1b C    11.7760  -14.3610
            11  C1c C    12.9812  -13.6653
            12  C1b C    14.1635  -14.3481
            13  C5a C    15.3575  -13.6588
            14  N1y N    16.5454  -14.3448
            15  O5a O    15.3577  -12.2503
            16  N1a N    12.9816  -12.2504
            17  C1x C    16.5454  -15.7498
            18  C1x C    17.7578  -16.4498
            19  N4y N    18.9703  -15.7498
            20  C8y C    18.9703  -14.3448
            21  C1x C    17.7579  -13.6448
            22  C8y C    20.3065  -16.1840
            23  N5x N    21.1324  -15.0474
            24  N5x N    20.3065  -13.9107
            25  C1d C    20.3065  -17.5840
            26  X   F    20.3065  -18.9840
            27  X   F    21.6999  -17.5839
            28  X   F    18.9001  -17.5841
            29  P1b P    24.7529  -13.5722
            30  O1c O    26.0648  -13.5841
            31  O1c O    23.5239  -13.5841
            32  O1c O    24.8120  -15.0030
            33  O1c O    24.7882  -11.9456
            34  O0  O    25.6900  -17.7100
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     1   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   11  16 1 #Up
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   29  33 2
///
ENTRY       D06646                      Drug
NAME        Epanolol (USAN/INN)
FORMULA     C20H23N3O4
EXACT_MASS  369.1689
MOL_WEIGHT  369.4143
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C11773
            ATC code: C07AB10
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 86880-51-5
            PubChem: 47208297
            ChEBI: 4800
            LigandBox: D06646
            NIKKAJI: J25.825C
ATOM        27
            1   C8x C    24.5000  -20.2300
            2   C8x C    24.5000  -18.7600
            3   C8x C    23.2400  -20.9300
            4   C8y C    23.2400  -18.0600
            5   C8x C    22.0500  -20.1600
            6   C8y C    22.0500  -18.7600
            7   C3b C    20.8600  -18.0600
            8   N3a N    19.6000  -17.4300
            9   O2a O    23.2400  -16.6600
            10  C1b C    24.5000  -15.9600
            11  C1c C    25.6900  -16.6600
            12  C1b C    26.8800  -15.9600
            13  N1b N    28.1400  -16.6600
            14  C1b C    29.3300  -16.0300
            15  C1b C    30.5200  -16.7300
            16  N1b N    31.7800  -16.0300
            17  C5a C    32.9700  -16.7300
            18  O5a O    34.1600  -16.0300
            19  C1b C    32.9700  -18.1300
            20  C8y C    31.7800  -18.8300
            21  C8x C    30.5200  -18.0600
            22  C8x C    29.3300  -18.7600
            23  C8y C    29.3300  -20.1600
            24  C8x C    30.5200  -20.8600
            25  C8x C    31.7800  -20.1600
            26  O1a O    28.1400  -20.8600
            27  O1a O    25.6900  -18.0600
BOND        28
            1     4   6 1
            2    13  14 1
            3     6   7 1
            4    14  15 1
            5     7   8 3
            6    15  16 1
            7     5   6 2
            8    16  17 1
            9    17  18 2
            10    4   9 1
            11   17  19 1
            12    1   2 1
            13   19  20 1
            14    9  10 1
            15    1   3 2
            16   10  11 1
            17    2   4 2
            18   11  12 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   25  20 1
            25    3   5 1
            26   23  26 1
            27   12  13 1
            28   27  11 1
///
ENTRY       D06647                      Drug
NAME        Sodelglitazar (USAN)
FORMULA     C23H21F4NO3S2
EXACT_MASS  499.0899
MOL_WEIGHT  499.5414
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic
COMMENT     Treatment of type 2 diabetes
TARGET      NR1C (PPAR) [HSA:5465 5467 5468] [KO:K07294 K04504 K08530]
INTERACTION  
DBLINKS     CAS: 447406-78-2
            PubChem: 47208298
            LigandBox: D06647
ATOM        33
            1   C8x C    17.0100  -21.7000
            2   C8y C    17.0100  -23.1000
            3   C8x C    18.2224  -23.8000
            4   C8x C    19.4349  -23.1000
            5   C8y C    19.4349  -21.7000
            6   C8y C    18.2224  -21.0000
            7   S2a S    15.7976  -23.8000
            8   C1b C    14.6021  -23.1096
            9   C8y C    13.4147  -23.7951
            10  C1a C    18.2224  -19.6002
            11  O2a O    20.6660  -20.9890
            12  C1d C    21.8712  -21.6847
            13  C6a C    23.0535  -21.0019
            14  O6a O    24.2475  -21.6912
            15  O6a O    23.0535  -19.6002
            16  C1a C    21.1712  -22.8971
            17  C1a C    22.5712  -22.8971
            18  S2x S    12.0926  -23.4198
            19  C8y C    11.3239  -24.5597
            20  N5x N    12.1705  -25.6431
            21  C8y C    13.4624  -25.1727
            22  C1a C    14.6198  -25.9537
            23  C8y C     9.9405  -24.5383
            24  C8y C     9.2725  -23.3394
            25  C8x C     7.8727  -23.3180
            26  C8y C     7.1543  -24.5196
            27  C8x C     7.8222  -25.7185
            28  C8x C     9.2221  -25.6699
            29  X   F     9.9952  -22.1312
            30  C1d C     5.7400  -24.4982
            31  X   F     5.7400  -23.0982
            32  X   F     4.3400  -24.4982
            33  X   F     5.7400  -25.8982
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   12  16 1
            17   12  17 1
            18    9  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22    9  21 2
            23   21  22 1
            24   19  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   24  29 1
            32   26  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
///
ENTRY       D06648                      Drug
NAME        Succinobucol (USAN)
FORMULA     C35H52O5S2
EXACT_MASS  616.3256
MOL_WEIGHT  616.9144
EFFICACY    Antihyperlipidemic, Antioxidant
COMMENT     Reduction of cardiovascular events
TARGET      VCAM1 [HSA:7412] [KO:K06527]
DBLINKS     CAS: 216167-82-7
            PubChem: 47208299
            ChEBI: 177810
            LigandBox: D06648
ATOM        42
            1   C8y C    11.6200  -17.2200
            2   C8y C    11.6200  -15.8900
            3   C8y C    12.7400  -15.1900
            4   C8x C    13.9300  -15.8900
            5   C8y C    13.9300  -17.2200
            6   C8x C    12.7400  -17.9200
            7   S2a S    15.1200  -17.9200
            8   C1d C    10.4300  -17.9200
            9   C1a C     9.2400  -18.6200
            10  C1a C    11.1300  -19.1100
            11  C1a C     9.7300  -16.7300
            12  C1d C    12.7400  -13.7900
            13  C1a C    12.7400  -12.4600
            14  C1a C    11.4100  -13.7900
            15  C1a C    14.1400  -13.7900
            16  C1d C    16.3100  -17.2200
            17  S2a S    17.5000  -17.9200
            18  C8y C    18.6200  -17.2200
            19  C8x C    18.6200  -15.8900
            20  C8y C    19.8100  -15.1900
            21  C8y C    21.0000  -15.8900
            22  C8y C    21.0000  -17.2200
            23  C8x C    19.8100  -17.9200
            24  C1d C    19.8100  -13.7900
            25  C1a C    19.8100  -12.4600
            26  C1a C    21.2100  -13.7900
            27  C1a C    18.4800  -13.7900
            28  O1a O    10.4300  -15.1900
            29  O7a O    22.1900  -15.1900
            30  C7a C    23.3100  -15.8200
            31  C1b C    24.5000  -15.1900
            32  C1b C    25.6200  -15.8900
            33  C6a C    26.8100  -15.1900
            34  O6a O    28.0000  -15.8900
            35  O6a O    23.3100  -17.2200
            36  C1d C    23.4500  -18.6900
            37  C1a C    22.7500  -19.8100
            38  O6a O    26.8100  -13.7900
            39  C1a C    24.1500  -17.5000
            40  C1a C    15.3300  -16.3100
            41  C1a C    17.2900  -16.3100
            42  C1a C    24.6624  -19.3900
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    3  12 1
            13   12  13 1
            14   12  14 1
            15   12  15 1
            16    7  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   20  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
            29    2  28 1
            30   21  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   30  35 2
            37   22  36 1
            38   36  37 1
            39   33  38 2
            40   36  39 1
            41   16  40 1
            42   16  41 1
            43   36  42 1
///
ENTRY       D06649                      Drug
NAME        Tadocizumab (USAN)
FORMULA     C2107H3252N562O673S12
EXACT_MASS  47579.417
MOL_WEIGHT  47608.5074
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYAFT NYLIEWVRQA PGQGLEWIGV IYPGSGGTNY
            NEKFKGRVTL TVDESTNTAY MELSSLRSED TAVYFCARRD GNYGWFAYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTH
            (B chain)
            DIQMTQTPST LSASVGDRVT ISCRASQDIN NYLNWYQQKP GKAPKLLIYY TSTLHSGVPS
            RFSGSGSGTD YTLTISSLQP DDFATYFCQQ GNTLPWTFGQ GTKVEVKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A146-A202, A222-B214, B23-B88, B134-B194)
  TYPE      Peptide
EFFICACY    Platelet aggregation inhibitor, Anti-glycoprotein IIb/IIIa antibody
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of patients undergoing percutaneous coronary interventions
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 339086-80-5
            PubChem: 47208300
///
ENTRY       D06650                      Drug
NAME        Tanespimycin (USAN)
FORMULA     C31H43N3O8
EXACT_MASS  585.305
MOL_WEIGHT  585.6884
EFFICACY    Antineoplastic, Hsp 90 inhibitor
COMMENT     Geldanamycin [CPD:C11222] derivative
            Treatment of solid and hematological tumors
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 75747-14-7
            PubChem: 47208301
            ChEBI: 64153
            LigandBox: D06650
            NIKKAJI: J588.201J
ATOM        42
            1   C1x C    32.7974  -37.4611
            2   C1y C    32.8326  -39.5378
            3   C1x C    34.3288  -40.2302
            4   N1x N    37.4939  -37.4714
            5   C5x C    38.6489  -36.7997
            6   C2y C    39.8053  -37.4826
            7   C2x C    42.1559  -39.5799
            8   C2x C    42.1354  -37.4960
            9   C2x C    40.9704  -36.8107
            10  C1y C    40.9901  -40.2440
            11  C2y C    39.8021  -42.2419
            12  C1y C    41.0513  -41.5820
            13  O1a O    36.3683  -39.8537
            14  C1y C    36.3612  -41.5322
            15  C1y C    37.5095  -42.2034
            16  C2x C    38.6719  -41.5390
            17  C1a C    39.8604  -43.5716
            18  O7a O    42.1357  -42.2505
            19  O2a O    39.5925  -40.2302
            20  C1a C    38.3884  -40.8730
            21  C1a C    39.8187  -38.7679
            22  C1a C    37.5016  -43.5364
            23  C1y C    35.0219  -41.5230
            24  O2a O    34.3437  -42.6816
            25  C1a C    35.0079  -43.8400
            26  C1a C    31.7370  -40.2019
            27  C2y C    34.0252  -36.7898
            28  C5x C    35.1797  -37.4661
            29  C2y C    36.3349  -36.8110
            30  C2x C    36.3529  -35.4701
            31  C5x C    35.2052  -34.7938
            32  C2y C    34.0325  -35.4514
            33  O5x O    35.1914  -33.4556
            34  O5x O    35.2403  -38.7962
            35  O5x O    38.6391  -35.4618
            36  N1b N    32.8604  -34.7765
            37  C1b C    31.7088  -35.4406
            38  C7a C    43.3862  -41.4947
            39  O6a O    44.5589  -42.3283
            40  N1a N    43.3785  -40.0395
            41  C2b C    30.4929  -34.7377
            42  C2a C    29.3087  -35.4209
BOND        43
            1    19  20 1
            2     6  21 1
            3     4   5 1
            4    15  22 1 #Down
            5     6   5 1
            6    14  23 1
            7    10  12 1
            8    23  24 1 #Up
            9    16  11 2
            10   24  25 1
            11    3  23 1
            12   11  12 1
            13    2  26 1 #Down
            14   27  28 1
            15    1  27 1
            16    2   3 1
            17    4  29 1
            18    1   2 1
            19   14  13 1 #Down
            20   14  15 1
            21   27  32 2
            22   28  29 1
            23   29  30 2
            24   30  31 1
            25   31  32 1
            26   15  16 1
            27   31  33 2
            28    6   9 2
            29   28  34 2
            30   11  17 1
            31    5  35 2
            32   10   7 1
            33   32  36 1
            34   12  18 1 #Up
            35   36  37 1
            36    7   8 2
            37   18  38 1
            38   10  19 1 #Up
            39   38  39 2
            40    8   9 1
            41   38  40 1
            42   37  41 1
            43   41  42 2
///
ENTRY       D06651                      Drug
NAME        Taribavirin hydrochloride (USAN);
            Viramidine (TN)
FORMULA     C8H13N5O4. HCl
EXACT_MASS  279.0734
MOL_WEIGHT  279.6809
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
EFFICACY    Antiviral
COMMENT     Active form of prodrug: Ribavirin [DR:D00423]
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 40372-00-7
            PubChem: 47208302
            LigandBox: D06651
ATOM        18
            1   C1y C    10.5000  -16.6600
            2   C1y C    11.9000  -16.6600
            3   C1y C    12.3326  -15.3285
            4   O2x O    11.2000  -14.5056
            5   C1y C    10.0674  -15.3285
            6   C1b C     8.8549  -14.6285
            7   O1a O     7.6425  -15.3285
            8   N4y N    13.5451  -14.6285
            9   O1a O     9.8000  -17.8724
            10  O1a O    12.6000  -17.8724
            11  N5x N    14.6757  -15.4597
            12  C8y C    15.8105  -14.6398
            13  N5x N    15.3813  -13.3072
            14  C8x C    13.9813  -13.3035
            15  C2c C    17.0229  -15.3398
            16  N1a N    18.2354  -14.6398
            17  N2a N    17.0228  -16.7299
            18  X   Cl   20.9300  -16.8000
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     6   7 1
            8     3   8 1 #Up
            9     1   9 1 #Down
            10    2  10 1 #Down
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D06652                      Drug
NAME        Tedisamil (USAN)
FORMULA     C19H32N2
EXACT_MASS  288.2565
MOL_WEIGHT  288.4708
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      ATC code: C01BD06
            Chemical structure group: DG00206
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCNA1 [HSA:3736] [KO:K04874]
INTERACTION  
DBLINKS     CAS: 90961-53-8
            PubChem: 47208303
            ChEBI: 134747
            LigandBox: D06652
            NIKKAJI: J346.050I
ATOM        21
            1   C1b C    33.3200  -11.2000
            2   C1y C    32.0600  -10.5000
            3   C1x C    30.8695   -9.7633
            4   C1x C    30.8017  -11.2031
            5   C1x C    36.1900  -11.7600
            6   C1x C    36.3300  -10.8500
            7   C1y C    37.3100  -11.4800
            8   C1y C    37.5900  -10.3600
            9   C1z C    36.4000   -9.1000
            10  C1x C    39.0600  -11.4800
            11  C1x C    38.7800  -10.3600
            12  N1y N    40.0400  -11.9700
            13  C1b C    41.0900  -12.8800
            14  C1y C    42.2100  -12.8800
            15  N1y N    35.2100  -10.3600
            16  C1x C    43.4562  -12.2420
            17  C1x C    43.4073  -13.6825
            18  C1x C    37.5475   -8.2980
            19  C1x C    37.1394   -6.9588
            20  C1x C    35.7396   -6.9331
            21  C1x C    35.2826   -8.2565
BOND        25
            1     1   2 1
            2     3   2 1
            3     2   4 1
            4     4   3 1
            5     5   7 1
            6     6   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10   10  12 1
            11   12  13 1
            12   13  14 1
            13    8   9 1
            14   11  12 1
            15    6  15 1
            16    5  15 1
            17   14  16 1
            18   16  17 1
            19   17  14 1
            20    1  15 1
            21    9  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25    9  21 1
///
ENTRY       D06653                      Drug
NAME        Tedisamil sesquifumarate (USAN)
FORMULA     (C19H32N2)2. (C4H4O4)3
EXACT_MASS  924.546
MOL_WEIGHT  925.158
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      ATC code: C01BD06
            Chemical structure group: DG00206
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCNA1 [HSA:3736] [KO:K04874]
INTERACTION  
DBLINKS     CAS: 150501-62-5
            PubChem: 47208304
            LigandBox: D06653
ATOM        66
            1   C1b C    25.2000  -25.6900
            2   C1y C    23.9400  -24.9900
            3   C1x C    22.7495  -24.2533
            4   C1x C    22.6817  -25.6931
            5   C1x C    28.0700  -26.2500
            6   C1x C    28.2100  -25.3400
            7   C1y C    29.1900  -25.9700
            8   C1y C    29.4700  -24.8500
            9   C1z C    28.2800  -23.5900
            10  C1x C    30.9400  -25.9700
            11  C1x C    30.6600  -24.8500
            12  N1y N    31.9200  -26.4600
            13  C1b C    32.9700  -27.3700
            14  C1y C    34.0900  -27.3700
            15  N1y N    27.0900  -24.8500
            16  C1x C    35.3362  -26.7320
            17  C1x C    35.2873  -28.1725
            18  C1x C    29.4275  -22.7880
            19  C1x C    29.0194  -21.4488
            20  C1x C    27.6196  -21.4231
            21  C1x C    27.1626  -22.7465
            22  O6a O    39.2700  -25.8300
            23  C6a C    40.4824  -25.1300
            24  C2b C    41.6949  -25.8300
            25  C2b C    42.9073  -25.1300
            26  C6a C    44.1197  -25.8300
            27  O6a O    45.3322  -25.1300
            28  O6a O    40.4824  -23.7302
            29  O6a O    44.1197  -27.2299
            30  C1b C    25.2000  -25.6900
            31  C1y C    23.9400  -24.9900
            32  C1x C    22.7495  -24.2533
            33  C1x C    22.6817  -25.6931
            34  N1y N    27.0900  -24.8500
            35  C1x C    28.2100  -25.3400
            36  C1y C    29.4700  -24.8500
            37  C1x C    30.6600  -24.8500
            38  N1y N    31.9200  -26.4600
            39  C1x C    30.9400  -25.9700
            40  C1y C    29.1900  -25.9700
            41  C1x C    28.0700  -26.2500
            42  C1z C    28.2800  -23.5900
            43  C1x C    29.4275  -22.7880
            44  C1x C    29.0194  -21.4488
            45  C1x C    27.6196  -21.4231
            46  C1x C    27.1626  -22.7465
            47  C1b C    32.9700  -27.3700
            48  C1y C    34.0900  -27.3700
            49  C1x C    35.3362  -26.7320
            50  C1x C    35.2873  -28.1725
            51  O6a O    39.2700  -25.8300
            52  C6a C    40.4824  -25.1300
            53  C2b C    41.6949  -25.8300
            54  C2b C    42.9073  -25.1300
            55  C6a C    44.1197  -25.8300
            56  O6a O    45.3322  -25.1300
            57  O6a O    44.1197  -27.2299
            58  O6a O    40.4824  -23.7302
            59  O6a O    39.2700  -25.8300
            60  C6a C    40.4824  -25.1300
            61  C2b C    41.6949  -25.8300
            62  C2b C    42.9073  -25.1300
            63  C6a C    44.1197  -25.8300
            64  O6a O    45.3322  -25.1300
            65  O6a O    44.1197  -27.2299
            66  O6a O    40.4824  -23.7302
BOND        71
            1     1   2 1
            2     3   2 1
            3     2   4 1
            4     4   3 1
            5     5   7 1
            6     6   8 1
            7     7   9 1
            8     7  10 1
            9     8  11 1
            10   10  12 1
            11   12  13 1
            12   13  14 1
            13    8   9 1
            14   11  12 1
            15    6  15 1
            16    5  15 1
            17   14  16 1
            18   16  17 1
            19   17  14 1
            20    1  15 1
            21    9  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25    9  21 1
            26   30  31 1
            27   32  31 1
            28   31  33 1
            29   33  32 1
            30   41  40 1
            31   35  36 1
            32   40  42 1
            33   40  39 1
            34   36  37 1
            35   39  38 1
            36   38  47 1
            37   47  48 1
            38   36  42 1
            39   37  38 1
            40   35  34 1
            41   41  34 1
            42   48  49 1
            43   49  50 1
            44   50  48 1
            45   30  34 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   42  46 1
            51   22  23 1
            52   23  24 1
            53   24  25 2
            54   25  26 1
            55   26  27 1
            56   23  28 2
            57   26  29 2
            58   51  52 1
            59   52  53 1
            60   53  54 2
            61   54  55 1
            62   55  56 1
            63   52  58 2
            64   55  57 2
            65   59  60 1
            66   60  61 1
            67   61  62 2
            68   62  63 1
            69   63  64 1
            70   60  66 2
            71   63  65 2
BRACKET     1    22.4000  -29.0500   22.4000  -20.8600
            1    35.6300  -20.8600   35.6300  -29.0500
            1  2
  ORIGINAL  1    1   2   3   4  15   6   8  11  12  10   7   5   9  18  19  20
            1   21  13  14  16  17
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50
            2    37.8000  -27.7200   37.8000  -23.3100
            2    47.3200  -23.3100   47.3200  -27.7200
            2  3
  ORIGINAL  2   22  23  24  25  26  27  29  28
  REPEAT    2   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
///
ENTRY       D06655                      Drug
NAME        Tesamorelin (USAN)
FORMULA     C221H366N72O67S
EXACT_MASS  5132.7166
MOL_WEIGHT  5135.7779
SEQUENCE    C6H9O-Tyr Ala Asp Ala Ile Phe Thr Asn Ser Tyr Arg Lys Leu Gly Gln
            Leu Ser Ala Arg Lys Leu Leu Gln Asp Ile Met Ser Arg Gln Gln Gly
            Glu Ser Asn Gln Glu Arg Gly Ala Arg Ala Arg Leu-NH2
  TYPE      Peptide
REMARK      ATC code: H01AC06
            Chemical structure group: DG00495
            Product (DG00495): D09015<US>
EFFICACY    Growth hormone releasing hormone receptor agonist
COMMENT     growth hormone-releasing hormone (GH-RH) [HSA:2691] [KO:K05260] analog
            For reduction of visceral adipose tissue in patients receiving antiretroviral therapy
TARGET      GHRHR [HSA:2692] [KO:K04584]
DBLINKS     CAS: 218949-48-5
            PubChem: 47208306
            ChEBI: 63626
///
ENTRY       D06656                      Drug
NAME        Tezampanel (USAN);
            Tezampanel hydrate
FORMULA     C13H21N5O2. H2O
EXACT_MASS  297.1801
MOL_WEIGHT  297.3534
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01569  AMPA receptor antagonist
EFFICACY    Anticonvulsant, Pain relief, AMPA receptor antagonist, Kainate receptor antagonist
COMMENT     Treatment of migraine, neuropathic pain
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 317819-68-4
            PubChem: 47208307
            LigandBox: D06656
ATOM        21
            1   C1y C    24.8181  -24.4012
            2   N1x N    24.8181  -25.8049
            3   C1x C    26.0337  -26.5067
            4   C1y C    27.2493  -25.8049
            5   C1y C    27.2493  -24.4012
            6   C1x C    26.0337  -23.6994
            7   C1x C    28.4649  -26.5067
            8   C1x C    29.6804  -25.8049
            9   C1y C    29.6804  -24.4012
            10  C1x C    28.4649  -23.6994
            11  C6a C    23.6026  -23.6994
            12  C1b C    30.8812  -23.7079
            13  O6a O    22.4039  -24.3916
            14  O6a O    23.6025  -22.2959
            15  C1b C    32.0726  -24.3957
            16  C8y C    33.2665  -23.7063
            17  N5x N    34.4024  -24.5276
            18  N5x N    35.5384  -23.7031
            19  N5x N    35.1052  -22.3679
            20  N4x N    33.7016  -22.3673
            21  O0  O    33.8716  -26.9278
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1 #Down
            13    9  12 1 #Up
            14   11  13 1
            15   11  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 1
///
ENTRY       D06657                      Drug
NAME        Tremelimumab (USAN/INN);
            Tremelimumab (genetical recombination) (JAN);
            CP 675206
FORMULA     C6500H9974N1726O2026S52
EXACT_MASS  146289.5973
MOL_WEIGHT  146380.4722
SEQUENCE    (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIN SYLDWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YYSTPFTFGP GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV IWYDGSNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDP RGATLYYYYY GMDVWGQGTT
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSN FGTQTYTCNV DHKPSNTKVD KTVERKCCVE CPPCPAPPVA
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVQFN WYVDGVEVHN AKTKPREEQF
            NSTFRVVSVL TVVHQDWLNG KEYKCKVSNK GLPAPIEKTI SKTKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP MLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Disulfide bridge: L23-L88, L134-L194, L214-H139, H22-H96, H152-H208, H265-H325, H371-H429, H227-H'227, H228-H'228, H231-H'231, H234-H'234)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-CTLA4 antibody
COMMENT     Monoclonal antibody
            Treatment of melanoma
TARGET      CTLA4 (CD152) [HSA:1493] [KO:K06538]
DBLINKS     CAS: 745013-59-6
            PubChem: 47208308
///
ENTRY       D06658                      Drug
NAME        Tigapotide triflutate (USAN)
FORMULA     C82H119N21O34S3. C2HF3O2
EXACT_MASS  2151.7319
MOL_WEIGHT  2153.1609
EFFICACY    Antineoplastic
COMMENT     Treatment of metastatic hormone refractory prostate cancer
DBLINKS     CAS: 848084-84-4
            PubChem: 47208309
            LigandBox: D06658
ATOM        147
            1   C1b C     7.4900  -16.9400
            2   C1c C     8.6800  -17.6400
            3   C5a C     9.8700  -16.9400
            4   N1b N    11.0600  -17.6400
            5   C1c C    12.2500  -16.9400
            6   C5a C    13.4400  -17.5700
            7   N1b N    14.6300  -16.9400
            8   C1c C    15.8200  -17.5700
            9   C5a C    17.0100  -16.8700
            10  N1b N    18.2700  -17.5700
            11  C1c C    19.4600  -16.8700
            12  C5a C    20.6500  -17.5700
            13  N1b N    21.8400  -16.8700
            14  C1c C    23.0300  -17.5700
            15  N1b N     8.6800  -19.3900
            16  O5a O     9.8700  -15.5400
            17  C1b C    12.2500  -15.3300
            18  C1b C    13.4400  -14.6300
            19  O5a O    14.6300  -12.5300
            20  C5a C    13.4400  -13.2300
            21  O5a O    13.4400  -18.9700
            22  C1c C    15.8200  -19.1800
            23  C1a C    17.0800  -19.8800
            24  O5a O    17.0100  -15.5400
            25  C1b C    19.4600  -15.4700
            26  O5a O    20.6500  -18.9700
            27  C1b C    23.0300  -19.1800
            28  C5a C    24.2200  -16.8700
            29  N1b N    25.4100  -17.5700
            30  C1c C    26.6700  -16.8700
            31  C5a C    27.7900  -17.5700
            32  N1b N    28.9800  -16.8700
            33  C1c C    30.1700  -17.5700
            34  C5a C    31.3600  -16.8700
            35  N1b N    32.5500  -17.5700
            36  C1c C    33.7400  -16.8700
            37  C5a C    35.0000  -17.5000
            38  N1b N    36.1900  -16.8000
            39  O5a O    27.7900  -18.9700
            40  O5a O    24.2200  -15.4700
            41  C1b C    26.6700  -15.4700
            42  S2a S    27.7900  -14.7700
            43  C1b C    27.7900  -13.3700
            44  N1b N    28.9800  -12.6700
            45  C5a C    24.2200  -19.8800
            46  O5a O    24.2200  -21.2100
            47  N1a N    25.4800  -19.1800
            48  C1b C    30.1700  -19.3200
            49  C1b C    31.3600  -20.0200
            50  O5a O    31.3600  -15.4700
            51  O5a O    35.0000  -18.9000
            52  C1c C    33.7400  -15.4700
            53  C1a C    34.9300  -14.7700
            54  C5a C     9.9400  -20.0200
            55  O5a O    11.0600  -19.2500
            56  C6a C    20.6500  -14.8400
            57  C6a C    31.3600  -21.4200
            58  C1c C     9.9400  -21.4200
            59  C8y C     6.3000  -17.6400
            60  N1a N     8.8200  -22.1200
            61  C1b C    11.2000  -22.0500
            62  C1b C    11.2000  -23.4500
            63  C6a C    12.4600  -24.0800
            64  O6a O    12.4600  -25.4800
            65  O6a O    13.7200  -23.3800
            66  N1a N    12.2500  -12.5300
            67  O1a O    14.6300  -19.8800
            68  O6a O    21.8400  -15.5400
            69  O6a O    20.6500  -13.4400
            70  O6a O    32.5500  -22.1200
            71  O6a O    30.1700  -22.1200
            72  O1a O    32.5500  -14.7700
            73  C1c C    37.3800  -17.5000
            74  C5a C    38.6400  -16.8000
            75  N1b N    39.8300  -17.5000
            76  C1c C    41.0200  -16.8000
            77  C5a C    42.2800  -17.5000
            78  N1b N    43.4700  -16.8000
            79  C1c C    44.6600  -17.5000
            80  C5a C    45.9200  -16.8000
            81  N1b N    47.1100  -17.5000
            82  C1c C    48.3000  -16.8000
            83  C5a C    49.5600  -17.5000
            84  N1b N    50.6800  -16.8000
            85  C1c C    51.8000  -17.5000
            86  C1b C    52.9900  -16.8000
            87  C1b C    54.2500  -17.5000
            88  C6a C    55.4400  -16.8000
            89  O6a O    56.6300  -17.5000
            90  C1b C    37.3800  -18.9000
            91  S2a S    38.5700  -19.6000
            92  C1b C    38.5700  -21.0000
            93  N1b N    39.7600  -21.7000
            94  C5a C    39.7600  -23.1000
            95  O5a O    38.6400  -15.4000
            96  C5a C    28.9800  -11.3400
            97  C1a C    27.7900  -10.6400
            98  O5a O    30.2400  -10.6400
            99  C1c C    41.0200  -15.4000
            100 O1a O    39.7600  -14.7000
            101 C1a C    42.2100  -14.7000
            102 O5a O    42.2800  -18.9000
            103 C1b C    44.6600  -18.9000
            104 S2a S    45.8500  -19.6000
            105 C1b C    45.8500  -21.0000
            106 N1b N    47.0400  -21.7000
            107 C5a C    47.0400  -23.1000
            108 O5a O    45.9200  -15.4000
            109 C1b C    48.2300  -15.4000
            110 C8y C    49.4900  -14.7000
            111 C8x C    49.4900  -13.3000
            112 C8x C    50.6100  -12.6000
            113 C8y C    51.8000  -13.3000
            114 C8x C    51.8000  -14.6300
            115 C8x C    50.6100  -15.4000
            116 O1a O    52.9900  -12.5300
            117 O5a O    49.5600  -18.9000
            118 C5a C    51.8000  -18.9000
            119 N1b N    53.0600  -19.6000
            120 C1c C    53.0600  -21.0000
            121 C1c C    54.2500  -21.7000
            122 C1a C    54.2500  -23.1000
            123 O5a O    50.6100  -19.6000
            124 C6a C    51.8000  -21.7000
            125 O6a O    50.6100  -21.0000
            126 O6a O    51.8000  -23.1000
            127 O1a O    55.5100  -21.0000
            128 O6a O    55.4400  -15.4000
            129 C1a C    40.9500  -23.8000
            130 O5a O    38.5700  -23.8000
            131 C1a C    48.3000  -23.8000
            132 O5a O    45.8500  -23.8000
            133 C8x C     5.1534  -16.8366
            134 N4x N     4.0351  -17.6788
            135 C8y C     4.4905  -19.0027
            136 C8y C     5.8903  -18.9787
            137 C8x C     3.8113  -20.2270
            138 C8x C     4.5320  -21.4272
            139 C8x C     5.9318  -21.4032
            140 C8x C     6.6109  -20.1790
            141 C6a C     4.5500  -11.7600
            142 O6a O     5.2500  -12.8800
            143 C1d C     3.1500  -11.7600
            144 X   F     3.1500  -10.3600
            145 X   F     1.7500  -11.7600
            146 X   F     3.1500  -13.0900
            147 O6a O     5.2500  -10.5000
BOND        148
            1    33  34 1
            2    34  35 1
            3     3  16 2
            4    35  36 1
            5     1   2 1
            6    36  37 1
            7     5  17 1 #Up
            8    37  38 1
            9    31  39 2
            10   17  18 1
            11   28  40 2
            12    2   3 1
            13   30  41 1 #Up
            14   41  42 1
            15    3   4 1
            16   42  43 1
            17   43  44 1
            18    4   5 1
            19   27  45 1
            20   19  20 2
            21   20  18 1
            22   45  46 2
            23   47  45 1
            24    5   6 1
            25    6  21 2
            26   33  48 1 #Down
            27   48  49 1
            28    8  22 1 #Down
            29   34  50 2
            30    6   7 1
            31   37  51 2
            32   22  23 1
            33    7   8 1
            34    8   9 1
            35    9  10 1
            36   36  52 1 #Up
            37    9  24 2
            38   52  53 1
            39   11  25 1 #Up
            40   10  11 1
            41   15  54 1
            42   12  26 2
            43   54  55 2
            44   14  27 1 #Down
            45   25  56 1
            46   11  12 1
            47   14  28 1
            48   28  29 1
            49   49  57 1
            50   12  13 1
            51   29  30 1
            52   30  31 1
            53   13  14 1
            54   31  32 1
            55   32  33 1
            56    2  15 1 #Up
            57   54  58 1
            58    1  59 1
            59   58  60 1 #Down
            60   58  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 2
            65   20  66 1
            66   22  67 1
            67   56  68 2
            68   56  69 1
            69   57  70 1
            70   57  71 2
            71   52  72 1
            72   38  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85   85  86 1
            86   86  87 1
            87   87  88 1
            88   88  89 1
            89   73  90 1 #Down
            90   90  91 1
            91   91  92 1
            92   92  93 1
            93   93  94 1
            94   74  95 2
            95   44  96 1
            96   96  97 1
            97   96  98 2
            98   76  99 1 #Up
            99   99 100 1
            100  99 101 1
            101  77 102 2
            102  79 103 1 #Down
            103 103 104 1
            104 104 105 1
            105 105 106 1
            106 106 107 1
            107  80 108 2
            108  82 109 1 #Up
            109 109 110 1
            110 110 111 2
            111 111 112 1
            112 112 113 2
            113 113 114 1
            114 114 115 2
            115 110 115 1
            116 113 116 1
            117  83 117 2
            118  85 118 1 #Up
            119 118 119 1
            120 119 120 1
            121 120 121 1
            122 121 122 1
            123 118 123 2
            124 120 124 1 #Up
            125 124 125 2
            126 124 126 1
            127 121 127 1 #Down
            128  88 128 2
            129  94 129 1
            130  94 130 2
            131 107 131 1
            132 107 132 2
            133  59 133 2
            134 133 134 1
            135 134 135 1
            136 135 136 1
            137  59 136 1
            138 135 137 2
            139 137 138 1
            140 138 139 2
            141 139 140 1
            142 136 140 2
            143 141 142 1
            144 141 143 1
            145 143 144 1
            146 143 145 1
            147 143 146 1
            148 141 147 2
///
ENTRY       D06659                      Drug
NAME        Tipelukast (USAN)
FORMULA     C29H38O7S
EXACT_MASS  530.2338
MOL_WEIGHT  530.6728
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
EFFICACY    Antiasthmatic, Leukotriene receptor antagonist
COMMENT     Treatment of asthma and interstitial cystitis
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
DBLINKS     CAS: 125961-82-2
            PubChem: 47208310
            ChEBI: 177735
            LigandBox: D06659
ATOM        37
            1   C8x C    23.1490  -16.7096
            2   C8y C    23.1490  -18.1082
            3   C8y C    24.3602  -18.8075
            4   C8y C    25.5714  -18.1082
            5   C8y C    25.5714  -16.7096
            6   C8x C    24.3602  -16.0104
            7   C1a C    20.7266  -18.1082
            8   C5a C    21.9379  -18.8075
            9   O5a O    21.9379  -20.2060
            10  O2a O    26.8076  -16.0104
            11  C1b C    28.0188  -16.7096
            12  C1b C    29.2300  -16.0104
            13  C1b C    30.4411  -16.7096
            14  S2a S    31.6524  -16.0104
            15  C8y C    32.8636  -16.7096
            16  O2a O    24.3602  -20.2066
            17  C1b C    26.8144  -18.8155
            18  C1b C    28.0261  -18.1159
            19  C1a C    29.2378  -18.8155
            20  C1b C    25.5825  -20.9123
            21  C1b C    25.5830  -22.3296
            22  C1b C    26.7708  -23.0152
            23  C6a C    27.9536  -22.3321
            24  O6a O    29.1474  -23.0213
            25  O6a O    27.9535  -20.9302
            26  C8y C    32.8641  -18.1296
            27  C8y C    34.0767  -18.8292
            28  C8y C    35.2889  -18.1288
            29  C8x C    35.2885  -16.7088
            30  C8x C    34.0758  -16.0092
            31  C5a C    36.4954  -18.8248
            32  C1a C    37.6862  -18.1366
            33  O5a O    36.4960  -20.2298
            34  O1a O    34.0772  -20.2299
            35  C1b C    31.6264  -18.8451
            36  C1b C    31.6264  -20.2451
            37  C1a C    30.4307  -20.9354
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    3  16 1
            17    4  17 1
            18   17  18 1
            19   18  19 1
            20   16  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
            26   15  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   15  30 1
            32   28  31 1
            33   31  32 1
            34   31  33 2
            35   27  34 1
            36   26  35 1
            37   35  36 1
            38   36  37 1
///
ENTRY       D06660                      Drug
NAME        Vabicaserin hydrochloride (USAN);
            SCA 136
FORMULA     C15H20N2. HCl
EXACT_MASS  264.1393
MOL_WEIGHT  264.7936
EFFICACY    Antipsychotic, Serotonin receptor agonist
COMMENT     Treatment of schizophrenia
TARGET      HTR2C [HSA:3358] [KO:K04157]
DBLINKS     CAS: 620948-34-7
            PubChem: 47208311
            LigandBox: D06660
ATOM        18
            1   C1x C    31.5634  -17.2994
            2   C1x C    30.7213  -16.1898
            3   N1y N    31.0565  -14.8330
            4   C8y C    32.3175  -14.2549
            5   N1x N    32.9692  -17.3246
            6   C8y C    33.5711  -14.8772
            7   C1x C    33.8576  -16.2459
            8   C8y C    32.3392  -12.8800
            9   C8x C    33.5631  -12.1988
            10  C1y C    31.1385  -12.1614
            11  C1y C    29.9162  -12.8416
            12  C8x C    34.7317  -12.8983
            13  C8x C    34.7317  -14.2983
            14  C1x C    29.9162  -14.2416
            15  C1x C    30.8692  -10.7887
            16  C1x C    29.4805  -10.6206
            17  C1x C    28.8915  -11.8894
            18  X   Cl   37.1700  -15.5400
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12    9  12 2
            13   12  13 1
            14   13   6 2
            15   11  14 1
            16   14   3 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
///
ENTRY       D06661                      Drug
NAME        Dimethisoquin hydrochloride (USAN);
            Quinisocaine hydrochloride
FORMULA     C17H24N2O. HCl
EXACT_MASS  308.1655
MOL_WEIGHT  308.8462
REMARK      ATC code: D04AB05
            Chemical structure group: DG00393
EFFICACY    Anesthetic (topical), Antipruritic
COMMENT     Dimethisoquin is called Quinisocaine in INN.
DBLINKS     CAS: 2773-92-4
            PubChem: 47208312
            LigandBox: D06661
            NIKKAJI: J310.942I
ATOM        21
            1   C8y C    27.1649  -26.4913
            2   C8x C    27.1727  -25.0883
            3   C8y C    28.3690  -24.3933
            4   C8y C    29.6278  -25.1017
            5   C8y C    29.6201  -26.5047
            6   N5x N    28.3536  -27.1993
            7   C8x C    28.3767  -22.9903
            8   C8x C    29.6433  -22.2958
            9   C8x C    30.8319  -23.0039
            10  C8x C    30.8242  -24.4068
            11  O2a O    30.8088  -27.2127
            12  C1b C    32.0052  -26.5178
            13  C1b C    25.9686  -27.1862
            14  C1b C    24.7799  -26.4782
            15  C1b C    23.5835  -27.1730
            16  C1b C    33.2239  -27.2173
            17  N1c N    34.4291  -26.5172
            18  C1a C    35.6189  -27.2001
            19  C1a C    34.4257  -25.1027
            20  C1a C    22.3541  -26.4678
            21  X   Cl   37.9738  -25.1727
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12    5  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   15  20 1
///
ENTRY       D06662                      Drug
NAME        Vapitadine dihydrochloride (USAN)
FORMULA     C17H20N4O. 2HCl
EXACT_MASS  368.1171
MOL_WEIGHT  369.2888
EFFICACY    Anti-inflammatory
COMMENT     Treatment of atopic dermatitis
DBLINKS     CAS: 279253-83-7
            PubChem: 47208313
            LigandBox: D06662
ATOM        24
            1   C1x C    31.5634  -17.2994
            2   C8y C    30.7213  -16.1898
            3   C8y C    31.0565  -14.8330
            4   C1z C    32.3175  -14.2549
            5   C1x C    32.9692  -17.3246
            6   C8y C    33.5711  -14.8772
            7   N4y N    33.8576  -16.2459
            8   C8x C    30.0494  -13.8646
            9   C8x C    28.7074  -14.2527
            10  C8x C    28.3722  -15.6095
            11  C8x C    29.3793  -16.5776
            12  C8y C    35.2479  -16.3964
            13  C8x C    35.8206  -15.1206
            14  N5x N    34.7843  -14.1818
            15  C5a C    35.9448  -17.6121
            16  N1a N    37.3098  -17.6170
            17  O5a O    35.2203  -18.8583
            18  C1x C    33.5300  -13.5549
            19  C1x C    33.5300  -12.1549
            20  N1x N    32.3175  -11.4549
            21  C1x C    31.1051  -12.1549
            22  C1x C    31.1051  -13.5549
            23  X   Cl   40.0400  -14.9100
            24  X   Cl   40.0400  -14.9100
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16    6  14 2
            17   12  15 1
            18   15  16 1
            19   15  17 2
            20    4  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    4  22 1
BRACKET     1    38.5000  -15.7500   38.5000  -14.0700
            1    40.8800  -14.0700   40.8800  -15.7500
            1  2
  ORIGINAL  1   23
  REPEAT    1   24
///
ENTRY       D06664                      Drug
NAME        Veliflapon (USAN/INN);
            Bay X 1005
FORMULA     C23H23NO3
EXACT_MASS  361.1678
MOL_WEIGHT  361.4336
EFFICACY    Anti-inflammatory, Leukotriene synthesis inhibitor
COMMENT     Prevention of acute cardiovascular events
TARGET      ALOX5AP [HSA:241] [KO:K20735]
DBLINKS     CAS: 128253-31-6
            PubChem: 47208315
            PDB-CCD: QY1
            LigandBox: D06664
            NIKKAJI: J536.106K
ATOM        27
            1   C8x C    10.3600  -14.2800
            2   C8x C    10.3600  -12.8800
            3   C8x C    11.5500  -12.1800
            4   C8y C    12.8100  -12.8800
            5   C8y C    12.8100  -14.2800
            6   C8x C    11.5500  -14.9800
            7   C8x C    14.0000  -12.1800
            8   C8x C    15.1900  -12.8800
            9   C8y C    15.1900  -14.2800
            10  N5x N    14.0000  -14.9800
            11  C1b C    16.3800  -14.9800
            12  O2a O    17.5700  -14.2800
            13  C8y C    18.7600  -14.9800
            14  C8x C    19.9500  -14.2800
            15  C8x C    21.2100  -14.9800
            16  C8y C    21.2100  -16.3800
            17  C8x C    20.0200  -17.0800
            18  C8x C    18.7600  -16.3800
            19  C1x C    23.5900  -14.9800
            20  C1y C    23.5900  -16.3800
            21  C1c C    22.4000  -17.0800
            22  C1x C    24.9200  -14.5600
            23  C1x C    25.7600  -15.6800
            24  C1x C    24.9200  -16.8000
            25  C6a C    22.4000  -18.4800
            26  O6a O    21.2100  -19.1800
            27  O6a O    23.5900  -19.1800
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   21  25 1 #Up
            29   25  26 2
            30   25  27 1
///
ENTRY       D06665                      Drug
NAME        Vernakalant hydrochloride (USAN)
FORMULA     C20H31NO4. HCl
EXACT_MASS  385.202
MOL_WEIGHT  385.9254
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      ATC code: C01BG11
EFFICACY    Antiarrhythmic
COMMENT     Treatment of patients with atrial fibrillation and atrial flutter
TARGET      KCNA5 [HSA:3741] [KO:K04878]
            KCND3 [HSA:3752] [KO:K04893]
            SCN5A [HSA:6331] [KO:K04838]
INTERACTION  
DBLINKS     CAS: 748810-28-8
            PubChem: 47208316
            LigandBox: D06665
ATOM        26
            1   C8y C    17.2900  -11.7600
            2   C8y C    17.2900  -13.1600
            3   C8x C    18.5024  -13.8600
            4   C8y C    19.7149  -13.1600
            5   C8x C    19.7149  -11.7600
            6   C8x C    18.5024  -11.0600
            7   O2a O    16.0776  -11.0600
            8   C1a C    14.8821  -11.7504
            9   C1b C    20.9460  -13.8710
            10  C1b C    22.1512  -13.1753
            11  O2a O    23.3335  -13.8581
            12  C1y C    24.5275  -13.1688
            13  O2a O    16.0776  -13.8600
            14  C1a C    14.8821  -13.1696
            15  C1y C    25.7154  -13.8548
            16  C1x C    26.9279  -13.1549
            17  C1x C    26.9280  -11.7549
            18  C1x C    25.7401  -11.0689
            19  C1x C    24.5276  -11.7688
            20  N1y N    25.7154  -15.2598
            21  C1x C    24.5662  -16.0949
            22  C1y C    25.0054  -17.4460
            23  C1x C    26.4260  -17.4458
            24  C1x C    26.8648  -16.0946
            25  O1a O    24.1850  -18.5754
            26  X   Cl   30.3800  -14.7000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   12  11 1 #Down
            13    2  13 1
            14   13  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   12  19 1
            21   15  20 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   22  25 1 #Up
///
ENTRY       D06666                      Drug
NAME        Verpasep caltespen (USAN/INN)
FORMULA     C2959H4860N810O965S16
EXACT_MASS  67695.1653
MOL_WEIGHT  67736.1377
SEQUENCE    AKTIAYDEEA RRGLERGLNA LADAVKVTLG PKGRNVVLEK KWGAPTITND GVSIAKEIEL
            EDPYEKIGAE LVKEVAKKTD DVAGDGTTTA TVLAQALVRE GLRNVAAGAN PLGLKRGIEK
            AVEKVTETLL KGAKEVETKE QIAATAAISA GDQSIGDLIA EAMDKVGNEG VITVEESNTF
            GLQLELTEGM RFDKGYISGY FVTDPERQEA VLEDPYILLV SSKVSTVKDL LPLLEKVIGA
            GKPLLIIAED VEGEALSTLV VNKIRGTFKS VAVKAPGFGD RRKAMLQDMA ILTGGQVISE
            EVGLTLENAD LSLLGKARKV VVTKDETTIV EGAGDTDAIA GRVAQIRQEI ENSDSDYDRE
            KLQERLAKLA GGVAVIKAGA ATEVELKERK HRIEDAVRNA KAAVEEGIVA GGGVTLLQAA
            PTLDELKLEG DEATGANIVK VALEAPLKQI AFNSGLEPGV VAEKVRNLPA GHGLNAQTGV
            YEDLLAAGVA DPVKVTRSAL QNAASIAGLF LTTEAVVADK PEKEKASVPG GGDMGGMDFH
            MHGDTPTLHE YMLDLQPETT DLYCYEQLND SSEEEDEIDG PAGQAEPDRA HYNIVTFCCK
            CDSTLRLCVQ STHVDIRTLE DLLMGTLGIV CPICSQKP
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     recombinant fusion protein vaccine
            Treatment of diseases caused by human papillomavirus
TARGET      HPV protein E7 [KO:K21809]
DBLINKS     CAS: 295371-00-5
            PubChem: 47208317
///
ENTRY       D06667                      Drug
NAME        Vitespen (USAN);
            Oncophage (TN)
FORMULA     C3970H6275N1047O1302S21
EXACT_MASS  90122.1129
MOL_WEIGHT  90176.9012
EFFICACY    Antineoplastic
COMMENT     Autologous heat shock protein immuno-stimulant for the treatment of cancer
TARGET      HSP90B1 (GP96) [HSA:7184] [KO:K09487]
DBLINKS     CAS: 492448-75-6
            PubChem: 47208318
///
ENTRY       D06668                      Drug
NAME        Yttrium Y 90 tacatuzumab tetraxetan (USAN);
            AFP-Cide (TN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
DBLINKS     CAS: 476413-07-7
            PubChem: 47208319
///
ENTRY       D06669                      Drug
NAME        Zotarolimus (USAN/INN)
FORMULA     C52H79N5O12
EXACT_MASS  965.5725
MOL_WEIGHT  966.21
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
EFFICACY    Immunosuppressant, mTOR inhibitor
COMMENT     Drug component of phosphorycholine polymer coated drug-eluting stent currently under evaluation for the prevention of coronary restenosis following stent replacement
TARGET      MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 221877-54-9
            PubChem: 47208320
            NIKKAJI: J2.155.474J
ATOM        69
            1   N1y N    13.9968  -10.9875
            2   C1y C    15.1866  -10.2877
            3   C5a C    13.9968  -12.3872
            4   C1x C    12.7371  -10.2877
            5   C7a C    16.3763  -10.9875
            6   C1x C    15.1866   -8.8880
            7   C5a C    12.7371  -13.0870
            8   O5a O    15.1866  -13.0870
            9   C1x C    12.7371   -8.8880
            10  O7a O    17.5660  -10.2877
            11  O6a O    16.3763  -12.1073
            12  C1x C    13.9968   -8.1882
            13  C1z C    12.7371  -14.4867
            14  O5a O    11.5474  -12.3872
            15  C1c C    18.8258  -10.9875
            16  O2x O    13.9269  -15.1866
            17  C1y C    11.3374  -15.1866
            18  O1a O    12.7371  -15.8864
            19  C1c C    20.0155  -10.2877
            20  C1b C    18.8258  -12.3872
            21  C1y C    13.9269  -16.5863
            22  C1x C    11.3374  -16.5863
            23  C1a C    10.0777  -14.4867
            24  C1b C    21.2052  -10.9875
            25  C1a C    20.0155   -8.8880
            26  C5a C    20.0155  -13.0870
            27  C1b C    15.1166  -17.2861
            28  C1x C    12.7371  -17.2861
            29  C1y C    22.3949  -10.2877
            30  C1c C    20.0155  -14.4867
            31  O5a O    21.2052  -12.3872
            32  C1c C    15.1166  -18.6858
            33  C1x C    23.6547  -10.9875
            34  C1x C    22.3949   -8.8880
            35  C2b C    21.2052  -15.1866
            36  C1a C    18.8258  -15.1866
            37  C2c C    16.3063  -19.3856
            38  O2a O    13.9269  -19.3856
            39  C1y C    24.8444  -10.2877
            40  C1x C    23.6547   -8.1882
            41  C2c C    21.2052  -16.5863
            42  C2b C    16.3063  -20.7853
            43  C1a C    17.5660  -18.6858
            44  C1a C    13.9269  -20.7853
            45  C1y C    24.8444   -8.8880
            46  O2a O    26.0341  -10.9875
            47  C1c C    22.3949  -17.2861
            48  C1a C    20.0155  -17.2861
            49  C2b C    17.4961  -21.4852
            50  N4y N    26.0341   -8.1882
            51  C1a C    27.2239  -10.2877
            52  C1c C    22.3949  -18.6158
            53  O1a O    23.6547  -16.5163
            54  C2b C    17.4961  -22.8848
            55  C5a C    23.6547  -19.3156
            56  O2a O    21.2052  -19.3156
            57  C2b C    18.6858  -23.5847
            58  C1c C    23.6547  -20.7153
            59  O5a O    24.8444  -18.6158
            60  C1a C    21.2052  -20.7153
            61  C2b C    19.9455  -22.8848
            62  C1b C    22.3949  -21.4152
            63  C1a C    24.8444  -21.4152
            64  C1c C    21.3452  -22.8848
            65  C1a C    21.6951  -24.2145
            66  N5x N    27.1639   -9.0248
            67  N5x N    28.3097   -8.2098
            68  N5x N    27.8888   -6.8682
            69  C8x C    26.4827   -6.8540
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Down
            50   46  51 1
            51   47  52 1
            52   47  53 1 #Up
            53   49  54 2
            54   52  55 1
            55   52  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 1 #Down
            63   61  64 1
            64   64  65 1 #Down
            65    9  12 1
            66   22  28 1
            67   40  45 1
            68   62  64 1
            69   50  66 1
            70   66  67 2
            71   67  68 1
            72   68  69 2
            73   50  69 1
///
ENTRY       D06670                      Drug
NAME        Maraviroc (JAN/INN);
            Selzentry (TN)
  ABBR      MVC
FORMULA     C29H41F2N5O
EXACT_MASS  513.3279
MOL_WEIGHT  513.6655
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AX09
            Product: D06670<JP/US>
EFFICACY    Antiviral, CCR5 antagonist
  DISEASE   HIV-1 infection (CCR5-tropic) [DS:H01563]
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 376348-65-1
            PubChem: 47208321
            ChEBI: 63608
            LigandBox: D06670
ATOM        37
            1   C1x C    38.1872  -40.8344
            2   C1x C    38.5234  -39.6913
            3   C1y C    39.3302  -40.5655
            4   C1y C    39.6664  -39.4224
            5   N1y N    38.4561  -38.1448
            6   C1x C    41.1456  -40.5655
            7   C1x C    40.8766  -39.4224
            8   C1y C    42.1541  -41.1034
            9   C1b C    37.2458  -37.4724
            10  C1b C    36.0356  -38.1448
            11  N4y N    43.4322  -41.6434
            12  C8y C    43.8496  -40.3900
            13  N5x N    45.1958  -40.4091
            14  N5x N    45.5837  -41.7142
            15  C8y C    44.4584  -42.4503
            16  C1c C    44.4393  -43.7966
            17  C1a C    45.6040  -44.5453
            18  C1a C    43.2512  -44.4616
            19  C1a C    43.0462  -39.2603
            20  C1c C    34.8710  -37.4724
            21  N1b N    33.7064  -38.1448
            22  C5a C    32.5418  -37.4724
            23  C1y C    31.3772  -38.1448
            24  C8y C    34.8710  -36.1280
            25  C8x C    36.0516  -35.4461
            26  C8x C    36.0514  -34.1013
            27  C8x C    34.8869  -33.4290
            28  C8x C    33.7062  -34.1109
            29  C8x C    33.7064  -35.4556
            30  C1x C    30.2268  -37.4806
            31  C1x C    29.0623  -38.1530
            32  C1z C    29.0622  -39.4977
            33  C1x C    30.2123  -40.1619
            34  C1x C    31.3771  -39.4896
            35  O5a O    32.5418  -36.1278
            36  X   F    27.8867  -40.1764
            37  X   F    27.8796  -38.8148
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     4   5 1
            9     7   8 1
            10    9  10 1
            11    5   9 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1
            21   12  19 1
            22   10  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   20  24 1 #Up
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   24  29 2
            33   23  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   23  34 1
            39   22  35 2
            40   32  36 1
            41   32  37 1
///
ENTRY       D06671                      Drug
NAME        Yohimbine hydrochloride (USP)
FORMULA     C21H26N2O3. HCl
EXACT_MASS  390.171
MOL_WEIGHT  390.9037
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
REMARK      ATC code: G04BE04
            Chemical structure group: DG00485
EFFICACY    alpha2-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 65-19-0
            PubChem: 47208322
            LigandBox: D06671
            NIKKAJI: J237.516H
ATOM        27
            1   C8x C    21.2100  -16.4500
            2   C8x C    21.2100  -17.7800
            3   C8x C    22.4700  -18.4800
            4   C8x C    22.4000  -15.6800
            5   C8y C    23.5900  -16.3800
            6   C8y C    23.5900  -17.7100
            7   C1x C    26.8100  -14.3500
            8   C1x C    25.4100  -14.5600
            9   N1y N    27.6500  -15.4700
            10  C1y C    27.0900  -16.7300
            11  C1x C    28.0000  -17.8500
            12  C1x C    28.9800  -15.2600
            13  C1y C    29.8900  -16.3800
            14  C1y C    29.3300  -17.6400
            15  C1y C    30.1700  -18.6900
            16  C1y C    31.5700  -18.5500
            17  C1x C    32.0600  -17.2200
            18  C1x C    31.2200  -16.1700
            19  C8y C    25.7600  -16.9400
            20  C8y C    24.9200  -15.8900
            21  N4x N    24.9900  -18.1300
            22  C7a C    29.6271  -19.9805
            23  O6a O    28.2255  -20.1575
            24  O7a O    30.4526  -21.0681
            25  C1a C    31.8388  -20.8931
            26  O1a O    32.4270  -19.6571
            27  X   Cl   34.9300  -17.4300
BOND        30
            1     1   2 1
            2    19  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 1
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  20 1
            12    2   3 2
            13    3   6 1
            14    5   4 1
            15   19  20 2
            16   20   5 1
            17    6  21 1
            18   21  19 1
            19    4   1 2
            20    9  10 1
            21   10  11 1
            22   11  14 1
            23   13  12 1
            24   12   9 1
            25    5   6 2
            26   15  22 1 #Down
            27   22  23 2
            28   22  24 1
            29   24  25 1
            30   16  26 1 #Down
///
ENTRY       D06672                      Drug
NAME        Terlipressin (USAN/INN);
            Lucassin (TN)
FORMULA     C52H74N16O15S2
EXACT_MASS  1226.4961
MOL_WEIGHT  1227.3722
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      ATC code: H01BA04
            Chemical structure group: DG00498
EFFICACY    Antidiuretic, Vasoconstrictor, Arginine vasopressin receptor agonist
COMMENT     Arg-vasopressin [CPD:C13662] derivative
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     CAS: 14636-12-5
            PubChem: 47208323
            LigandBox: D06672
            NIKKAJI: J363.875H J55.735H
ATOM        85
            1   N1y N    10.9837  -20.7157
            2   C1y C    11.4037  -21.9055
            3   C5a C    10.9837  -18.8261
            4   C1x C     9.7240  -20.7157
            5   C1x C    10.3538  -22.7454
            6   C1y C    12.0335  -18.1962
            7   O5a O     9.7940  -18.1962
            8   C1x C     9.3040  -21.9755
            9   N1x N    12.0335  -16.8664
            10  C1x C    13.1533  -18.8261
            11  C5x C    13.1533  -16.3065
            12  S3x S    14.2031  -18.1962
            13  C1y C    13.1533  -15.0468
            14  O5x O    14.2031  -16.8664
            15  S3x S    15.3229  -18.8261
            16  N1x N    12.0335  -14.4169
            17  C1b C    14.2031  -14.4169
            18  C1x C    16.3727  -18.1962
            19  C5x C    12.0335  -12.6672
            20  C5a C    15.3229  -15.0468
            21  C1y C    17.5625  -18.8261
            22  C1y C    13.9932  -11.6174
            23  O5x O    10.9837  -12.0373
            24  N1a N    16.3727  -14.4169
            25  O5a O    15.3229  -16.3065
            26  C5x C    18.6123  -18.1962
            27  N1b N    17.5625  -20.8557
            28  N1x N    15.7428  -12.6672
            29  C1b C    13.9932  -10.0077
            30  N1x N    19.7321  -18.8261
            31  O5x O    18.6123  -16.8664
            32  C5x C    17.5625  -11.6174
            33  C1b C    12.9434   -9.3078
            34  C1y C    20.8519  -18.1962
            35  C1y C    19.8021  -12.6672
            36  O5x O    17.5625  -10.2877
            37  C1b C    21.9717  -18.8261
            38  C5x C    20.8519  -16.8664
            39  C1b C    20.9919  -11.6874
            40  N1x N    19.8021  -15.8866
            41  C8y C    23.0215  -18.1962
            42  O5x O    21.9717  -16.3065
            43  C8y C    22.1817  -12.3173
            44  C8x C    24.1413  -18.7561
            45  C8x C    23.0215  -16.8664
            46  C8x C    22.1817  -13.5771
            47  C8x C    23.2315  -11.6174
            48  C8x C    25.2611  -18.1962
            49  C8x C    24.1413  -16.3065
            50  C8x C    23.2315  -14.2069
            51  C8x C    24.3513  -12.3173
            52  C8y C    25.2611  -16.8664
            53  C8x C    24.3513  -13.5771
            54  O1a O    26.3809  -16.3065
            55  C5a C    18.6823  -21.5556
            56  C1b C    19.8721  -20.8557
            57  N1b N    20.9919  -21.5556
            58  C5a C    22.1817  -20.8557
            59  C1b C    23.3014  -21.5556
            60  N1b N    24.4912  -20.8557
            61  C5a C    25.6110  -21.5556
            62  C1b C    26.7308  -20.8557
            63  N1a N    27.9206  -21.5556
            64  O5a O    25.6110  -22.9553
            65  C5a C    12.6634  -22.3254
            66  O5a O    13.6432  -21.3456
            67  N1b N    12.6634  -23.6552
            68  C1c C    13.8532  -24.3551
            69  C1b C    15.0430  -23.7252
            70  C1b C    16.1628  -24.4250
            71  C1b C    17.4225  -23.7252
            72  C1b C    18.5423  -24.4950
            73  N1a N    19.7321  -23.7952
            74  C5a C    13.8532  -25.6848
            75  O5a O    12.5934  -26.3847
            76  N1b N    14.9730  -26.3847
            77  C1b C    16.1628  -25.7548
            78  C5a C    17.3526  -26.4547
            79  N1a N    18.5423  -25.7548
            80  O5a O    17.3526  -27.7844
            81  O5a O    18.6823  -22.9553
            82  O5a O    22.1817  -19.5260
            83  C5a C    11.6836   -9.9377
            84  N1a N    10.4938   -9.2379
            85  O5a O    11.6836  -11.3375
BOND        88
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     6   3 1 #Up
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   22  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   32  35 1
            35   32  36 2
            36   34  37 1 #Down
            37   34  38 1
            38   35  39 1 #Down
            39   35  40 1
            40   37  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 2
            44   41  45 1
            45   43  46 2
            46   43  47 1
            47   44  48 1
            48   45  49 2
            49   46  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 2
            53   52  54 1
            54    5   8 1
            55   38  40 1
            56   49  52 1
            57   51  53 1
            58   27  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   61  64 2
            68    2  65 1 #Down
            69   65  66 2
            70   65  67 1
            71   67  68 1
            72   68  69 1 #Up
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   68  74 1
            78   74  75 2
            79   74  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   78  80 2
            84   55  81 2
            85   58  82 2
            86   33  83 1
            87   83  84 1
            88   83  85 2
///
ENTRY       D06673                      Drug
NAME        Meprednisone (USP/INN)
FORMULA     C22H28O5
EXACT_MASS  372.1937
MOL_WEIGHT  372.4547
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: H02AB15
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1247-42-3
            PubChem: 47208324
            LigandBox: D06673
            NIKKAJI: J7.472A
ATOM        27
            1   C2x C    22.7500  -19.8800
            2   C5x C    22.7500  -21.2800
            3   C2x C    23.9400  -21.9800
            4   C2y C    25.0600  -21.2800
            5   C1z C    25.0600  -19.8800
            6   C2x C    23.9400  -19.2500
            7   C1x C    26.2500  -21.9800
            8   C1x C    27.4400  -21.2800
            9   C1y C    27.4400  -19.8800
            10  C1y C    26.2500  -19.2500
            11  C1y C    28.6300  -19.2500
            12  C1z C    28.6300  -17.8500
            13  C1x C    27.4400  -17.1500
            14  C5x C    26.2500  -17.8500
            15  C1x C    31.0100  -19.2500
            16  C1y C    31.0100  -17.8500
            17  C1z C    29.8200  -17.1500
            18  O5x O    21.5600  -21.9800
            19  C1a C    25.0600  -18.5500
            20  O5x O    25.1300  -17.1500
            21  C1a C    28.6300  -16.5200
            22  C5a C    29.8200  -15.6100
            23  O1a O    31.0100  -16.5200
            24  C1b C    31.0100  -14.9100
            25  O5a O    28.6300  -14.9100
            26  O1a O    32.2000  -15.6100
            27  C1a C    32.4082  -17.7792
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 2
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   16  27 1 #Up
///
ENTRY       D06674                      Drug
NAME        Efipladib (USAN)
FORMULA     C40H35Cl3N2O4S
EXACT_MASS  744.1383
MOL_WEIGHT  746.1409
EFFICACY    Analgesic, Anti-inflammatory, Cytosolic phospholipase A2-alpha inhibitor
COMMENT     Treatment of pain and symptomatic management of arthritis
TARGET      PLA2G4A [HSA:5321] [KO:K16342]
DBLINKS     CAS: 381683-94-9
            PubChem: 47208325
            LigandBox: D06674
ATOM        50
            1   C8x C    12.2278  -24.1152
            2   C8x C    12.2278  -25.5128
            3   C8x C    13.4380  -26.2115
            4   C8x C    14.6485  -25.5128
            5   C8y C    14.6485  -24.1152
            6   C8x C    13.4380  -23.4164
            7   C8x C    17.0690  -25.5128
            8   C8y C    17.0690  -24.1152
            9   C1c C    15.8588  -23.4164
            10  C8x C    18.2795  -26.2115
            11  C8x C    19.4897  -25.5128
            12  C8x C    19.4897  -24.1152
            13  C8x C    18.2795  -23.4164
            14  N4y N    15.8588  -22.0188
            15  C8y C    16.9912  -21.1960
            16  C8y C    16.5587  -19.8649
            17  C8y C    15.1589  -19.8649
            18  C8y C    14.7263  -21.1960
            19  C8x C    14.2237  -18.8263
            20  C8y C    12.8567  -19.1167
            21  C8x C    12.4241  -20.4481
            22  C8x C    13.3593  -21.4866
            23  X   Cl   11.9050  -18.0604
            24  C1b C    18.2028  -21.8956
            25  C1b C    19.4146  -21.1960
            26  C1b C    17.2582  -18.5833
            27  C1b C    18.6573  -18.5833
            28  N1b N    20.6473  -21.9081
            29  S4a S    21.8505  -21.2134
            30  C1b C    23.0327  -21.8962
            31  C8y C    24.2256  -21.2074
            32  C8x C    25.4130  -21.8931
            33  C8y C    26.6247  -21.1936
            34  C8y C    26.6248  -19.7945
            35  C8x C    25.4375  -19.1088
            36  C8x C    24.2257  -19.8083
            37  X   Cl   27.8505  -19.0867
            38  X   Cl   27.8550  -21.9042
            39  O3c O    22.8398  -20.2241
            40  O3c O    20.8612  -20.2241
            41  C1b C    19.3488  -17.3861
            42  C8y C    20.7699  -17.3170
            43  C8x C    21.5435  -18.5174
            44  C8x C    22.9409  -18.5190
            45  C8y C    23.5805  -17.2746
            46  C8x C    22.8069  -16.0743
            47  C8x C    21.4095  -16.0727
            48  C6a C    24.9658  -17.2769
            49  O6a O    25.7262  -18.4569
            50  O6a O    25.6041  -16.0352
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 2
            26   20  23 1
            27   15  24 1
            28   24  25 1
            29   16  26 1
            30   26  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   34  37 1
            42   33  38 1
            43   29  39 2
            44   29  40 2
            45   27  41 1
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   42  47 1
            53   45  48 1
            54   48  49 2
            55   48  50 1
///
ENTRY       D06675                      Drug
NAME        Telbivudine (USAN/INN);
            Tyzeka (TN)
  ABBR      LdT
FORMULA     C10H14N2O5
EXACT_MASS  242.0903
MOL_WEIGHT  242.2286
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
REMARK      ATC code: J05AF11
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   Chronic hepatitis B [DS:H00412]
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 3424-98-4
            PubChem: 47208326
            ChEBI: 63624
            PDB-CCD: LLT
            LigandBox: D06675
ATOM        17
            1   C1y C    21.6300  -29.5400
            2   C1x C    23.0300  -29.5400
            3   C1y C    23.4500  -28.2800
            4   O2x O    22.3300  -27.4400
            5   C1y C    21.2100  -28.2800
            6   O1a O    20.7900  -30.6600
            7   C1b C    19.8800  -27.8600
            8   O1a O    18.8300  -28.7700
            9   N4y N    24.6400  -27.5800
            10  C8y C    25.9000  -26.8800
            11  N4x N    25.9000  -25.4800
            12  C8y C    24.7100  -24.7800
            13  C8y C    23.4500  -25.4800
            14  C8x C    23.4500  -26.8800
            15  O5x O    27.1066  -27.5900
            16  O5x O    24.7272  -23.3801
            17  C1a C    22.2434  -24.7700
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     5   7 1 #Down
            8     7   8 1
            9     3   9 1 #Down
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   10  15 2
            17   12  16 2
            18   13  17 1
///
ENTRY       D06676                      Drug
NAME        Raltegravir (INN);
            MK-0518
FORMULA     C20H21FN6O5
EXACT_MASS  444.1557
MOL_WEIGHT  444.4163
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
REMARK      ATC code: J05AJ01
            Chemical structure group: DG00666
            Product (DG00666): D07133<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
TARGET      HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]
INTERACTION  
DBLINKS     CAS: 518048-05-0
            PubChem: 47208327
            ChEBI: 82960
            PDB-CCD: RLT
            LigandBox: D06676
            NIKKAJI: J2.509.696G
ATOM        32
            1   C8y C    13.8344  -20.3696
            2   C5a C    15.0467  -19.6696
            3   N1b N    16.2591  -20.3696
            4   C1d C    17.4716  -19.6696
            5   C8y C    18.6839  -20.3696
            6   N5x N    19.8963  -19.6696
            7   C8y C    21.1088  -20.3696
            8   C5a C    22.3211  -19.6696
            9   N1b N    23.5336  -20.3696
            10  C1b C    24.7459  -19.6696
            11  C8y C    25.9583  -20.3696
            12  C8x C    27.1708  -19.6696
            13  C8x C    28.3831  -20.3696
            14  N4y N    18.6839  -21.7695
            15  C8y C    19.8963  -22.4695
            16  C8y C    21.1088  -21.7695
            17  C8x C    25.9583  -21.7695
            18  C8x C    27.1708  -22.4695
            19  C8y C    28.3831  -21.7695
            20  O5a O    22.3211  -18.2696
            21  O5x O    19.8963  -23.8694
            22  C1a C    17.4756  -22.4672
            23  O1a O    22.3438  -22.4829
            24  C1a C    16.6300  -18.5723
            25  C1a C    18.1715  -18.4572
            26  O5a O    15.0467  -18.2696
            27  O2x O    12.6959  -19.5594
            28  C8y C    11.5697  -20.3909
            29  N5x N    12.0122  -21.7190
            30  N5x N    13.4122  -21.7083
            31  C1a C    10.2106  -19.9609
            32  X   F    29.5697  -22.4550
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    5  14 1
            14   14  15 1
            15   15  16 1
            16   16   7 2
            17   11  17 1
            18   17  18 2
            19   18  19 1
            20   19  13 2
            21    8  20 2
            22   15  21 2
            23   14  22 1
            24   16  23 1
            25    4  24 1
            26    4  25 1
            27    2  26 2
            28    1  27 1
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32    1  30 2
            33   28  31 1
            34   19  32 1
///
ENTRY       D06677                      Drug
NAME        Elvitegravir (JAN/USAN);
            Vitekta (TN)
  ABBR      EVG
FORMULA     C23H23ClFNO5
EXACT_MASS  447.1249
MOL_WEIGHT  447.8838
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
REMARK      ATC code: J05AJ02
            Product (mixture): D10755<JP/US> D10756<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Component of Stribild (TN)
TARGET      HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     CAS: 697761-98-1
            PubChem: 47208328
            ChEBI: 72289
            PDB-CCD: ELV
            LigandBox: D06677
            NIKKAJI: J2.543.801I
ATOM        31
            1   C8x C    13.1680  -16.5337
            2   C8y C    13.1680  -17.9349
            3   C8y C    14.3815  -18.6355
            4   C8y C    15.5951  -17.9349
            5   C8x C    15.5951  -16.5337
            6   C8x C    14.3815  -15.8330
            7   C1b C    16.8337  -18.6355
            8   C8y C    18.0473  -17.9349
            9   C8x C    19.2608  -18.6355
            10  C8y C    20.4743  -17.9349
            11  C8y C    21.6878  -18.6355
            12  C8y C    22.9013  -17.9349
            13  C6a C    24.1148  -18.6355
            14  O6a O    25.3284  -17.9349
            15  C8y C    20.4743  -16.5337
            16  C8x C    19.2608  -15.8330
            17  C8y C    18.0473  -16.5337
            18  C8x C    22.9013  -16.5337
            19  N4y N    21.6878  -15.8330
            20  C1c C    21.6878  -14.4321
            21  C1c C    22.9221  -13.7192
            22  C1a C    24.1293  -14.4159
            23  C1a C    22.9218  -12.3300
            24  C1b C    20.4952  -13.7434
            25  O1a O    19.3090  -14.4282
            26  O5x O    21.6878  -20.0365
            27  X   F    14.3815  -20.0366
            28  X   Cl   11.9546  -18.6355
            29  O2a O    16.8527  -15.8438
            30  C1a C    16.8680  -14.4319
            31  O6a O    24.1148  -20.0367
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            16   15  16 1
            17   16  17 2
            18    8  17 1
            19   12  18 2
            20   18  19 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   20  24 1 #Down
            27   24  25 1
            28   11  26 2
            29    3  27 1
            30    2  28 1
            31   17  29 1
            32   29  30 1
            33   13  31 2
///
ENTRY       D06678                      Drug
NAME        Motesanib (USAN);
            AMG 706
FORMULA     C22H23N5O
EXACT_MASS  373.1903
MOL_WEIGHT  373.4509
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01262
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            RET [HSA:5979] [KO:K05126]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 453562-69-1
            PubChem: 47208329
            PDB-CCD: 706
            LigandBox: D06678
ATOM        28
            1   N1b N    23.5106  -20.7610
            2   C8y C    24.7064  -21.4514
            3   C8x C    24.7065  -22.8599
            4   C8x C    25.9172  -23.5588
            5   C8y C    27.1278  -22.8598
            6   C8y C    27.1278  -21.4513
            7   C8x C    25.9171  -20.7525
            8   C1z C    28.4674  -23.2950
            9   C1x C    29.2953  -22.1555
            10  N1x N    28.4673  -21.0161
            11  C5a C    22.2850  -21.4684
            12  C8y C    21.0933  -20.7800
            13  C8y C    19.9056  -21.4656
            14  O5a O    22.2847  -22.8700
            15  C8x C    21.0933  -19.3814
            16  C8x C    19.8820  -18.6820
            17  C8x C    18.6706  -19.3814
            18  N5x N    18.6706  -20.7800
            19  C1a C    28.1054  -24.6460
            20  C1a C    29.4564  -24.2840
            21  N1b N    19.9172  -22.8701
            22  C1b C    18.7223  -23.5733
            23  C8y C    17.5190  -22.8917
            24  C8x C    17.5068  -21.4723
            25  C8x C    16.2896  -20.7833
            26  N5x N    15.0843  -21.4931
            27  C8x C    15.0965  -22.9125
            28  C8x C    16.3137  -23.6014
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     2   7 2
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    6  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  13 2
            21    8  19 1
            22    8  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
///
ENTRY       D06679            Crude     Drug
NAME        Gambir (JP18);
            Powdered gambir (JP18);
            Gamibir (TN)
COMPONENT   (+)-Catechin [CPD:C06562], (+/-)-Catechin [CPD:C17590], (+)-Epicatechin [CPD:C09728], Quercetin [CPD:C00389], Chalcone-flavan dimer, Gambiriin C [CPD:C10228], Gambirtannine [CPD:C17533], Oxytocopherol, Uncarine A [CPD:C17593], Uncarine B [CPD:C17594], Uncarine C [CPD:C17595], Uncarine D [CPD:C17596], Uncarine E [CPD:C17597], Uncarine F [CPD:C17598], Gambiriin A1 [CPD:C17772], Gambiriin A2 [CPD:C17773], Gambiriin A3 [CPD:C17774], Gambiriin B1 [CPD:C17775], Gambiriin B2 [CPD:C17776], Gambiriin B3 [CPD:C17777], (-)-Catechin [CPD:C14079], Catechutannic acid, Gambirfluorescein, Resin, Mucus, Dihydrogambirtannine, Oxogambirtannine, Gambirene
SOURCE      Uncaria gambir, Uncaria [TAX:43574]
REMARK      Therapeutic category: 5100
            Product: D06679<JP>
EFFICACY    Antidiarrheal
COMMENT     Rubiaceae (madder family) Uncaria gambir leaf and burgeon
            Major component: (+)-Catechin [CPD:C06562]
DBLINKS     PubChem: 47208330
///
ENTRY       D06680            Crude     Drug
NAME        Sweet hydrangea leaf (JP18);
            Powdered sweet hydrangea leaf (JP18);
            Sweet hydrangea leaf (TN)
COMPONENT   d-Phyllodulcin [CPD:C10274], Phyllodulcin-8-O-beta-D-glucose, Thunberinol A,B,C,F, Phyllodulcin monomethylether, Hydrangea-glucoside A, B, C
SOURCE      Hydrangea macrophylla [TAX:23110]
REMARK      Therapeutic category: 5100
            Product: D06680<JP>
EFFICACY    Antibacterial, Antioxidant
COMMENT     Hydrangeaceae (hydrangea family) Sweet hydrangea leaf
DBLINKS     PubChem: 47208331
///
ENTRY       D06681            Crude     Drug
NAME        Aloe (JP18/USP);
            Powdered aloe (JP18);
            Aloe (TN)
COMPONENT   Barbaloin [CPD:C10305], Aloe-emodin [CPD:C10294], Chrysophanol [CPD:C10315], Aloesin [CPD:C08994], Isobarbaloin [CPD:C17778], Aloinoside A [CPD:C17779], Aloinoside B [CPD:C17780], 2''-o-p-Coumaroylaloesin [CPD:C17781], Loctin A, Aloe-emodinrhamnoside
SOURCE      Aloe ferox [TAX:117798], Aloe africana, Aloe spicata, Aloe [TAX:25641]
REMARK      Therapeutic category: 5100
            Product: D06681<JP>
EFFICACY    Analeptic, Laxative, Stomachic
COMMENT     Asphodelaceae (aloe family) Aloe ferox or crossbreed of Aloe africana and Aloe spicata leaf sap (dried)
            Major component: Barbaloin [CPD:C10305]
DBLINKS     PubChem: 47208332
///
ENTRY       D06682            Crude     Drug
NAME        Artemisia capillaris flower (JP18)
COMPONENT   6,7-Dimethoxycoumarin [CPD:C09311], Esculetin [CPD:C09263], Capillarisin [CPD:C08999], Capillin [CPD:C08398], Butanoic acid [CPD:C00246], Hexanoic acid [CPD:C01585], Heptanoic acid [CPD:C17714], Octanoic acid [CPD:C06423], Nonanoic acid [CPD:C01601], Decanoic acid [CPD:C01571], Undecanoic acid [CPD:C17715], Lauric acid [CPD:C02679], Tridecanoic acid [CPD:C17076], Tetradecanoic acid [CPD:C06424], Pentadecanoic acid [CPD:C16537], Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Oleic acid [CPD:C00712], Linoleate [CPD:C01595], Dehydrofalcarinol [CPD:C17716], Dehydrofalcarinone [CPD:C08445], Norcapillene [CPD:C17796], Capillene [CPD:C16927], Azulene [CPD:C13392], 5-Phenyl-1,3-pentadiyne [CPD:C17717], Phenol [CPD:C00146], o-Cresol [CPD:C01542], o-Ethylphenol [CPD:C14385], 1-(2'-Methoxyphenyl)-2,4-hexadiyne, Metacresol [CPD:C01467], p-Cresol [CPD:C01468], p-Ethylphenol [CPD:C13637], Eugenol [CPD:C10453], Methyleugenol [CPD:C10454], 3,5-Dimethoxyallylbenzene [CPD:C17782], Capillanol [CPD:C17783], Capillone [CPD:C16928], 4'-Methylcapillarisin [CPD:C17784], 7-Methylcapillarisin [CPD:C17785], 6-Dimthoxy-4'-methylcapillarisin, 6-Demethoxycapillarisin [CPD:C17786], Scopoletin [CPD:C01752], Scopalone, Capillarin [CPD:C16926], Genkwanin [CPD:C10046], Cirsimaritin [CPD:C17785], Cirsilineol [CPD:C10032], Arcapillin [CPD:C17787], Rhamnocitrin [CPD:C17059], Eupatolitin [CPD:C17788], Myrcene [CPD:C06074], Terpinolene [CPD:C06075], alpha-Terpinene [CPD:C09898], gamma-Terpinene [CPD:C09900], Sabinene [CPD:C16777], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Comphene [CPD:C06076], (-)-alpha-Terpineol [CPD:C11393], 1,8-Cineole [CPD:C09844], p-Cymene [CPD:C06575], Acetylborneol, beta-Bisabolene [CPD:C16775], beta-Elemene [CPD:C17094], alpha-Humulene [CPD:C09684], beta-Caryophyllene [CPD:C09629], alpha-Bergamotene [CPD:C17088], beta-Gurjunene [CPD:C17120], alpha-Copaene [CPD:C09639], Capillartemisin A [CPD:C17789], Capillartemisin B [CPD:C17795]
SOURCE      Artemisia capillaris [TAX:265783],  Artemisia scoparia [TAX:72351], Artemisia frigida [TAX:395280], Artemisia sacrorum, Artemisia [TAX:4219]
REMARK      Therapeutic category: 5100
            Product: D06682<JP>
EFFICACY    Anti-inflammatory, Antipyretic, Choleretic, Diuretic
COMMENT     Asteraceae (daisy family) Artemisia capillaris flower
            Others: Asteraceae (daisy family) Artemisia young stem and leaf
            Major component: Capillarisin [CPD:C08999]
DBLINKS     PubChem: 47208333
///
ENTRY       D06683            Crude     Drug
NAME        Fennel (JP18);
            Powdered fennel (JP18);
            Fennel (TN)
COMPONENT   Anethole [CPD:C10428], Estragole [CPD:C10452], d-Fenchone [CPD:C09859], d-,l-Limonene [CPD:C06078], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Camphene [CPD:C06076], gamma-Terpinene [CPD:C09900], p-Cymene [CPD:C06575], Camphor [CPD:C00808], Anisaldehyde [CPD:C10761], Phenylpropanoid, Phenylpropanoid glycoside, Benzyl alcohol [CPD:C00556], Benzyl alcohol glycoside, Phenylethanoid, Phenylethanoid glycoside, Anethole glycol glycoside, Monoterpenoid glycoside, Limonene [CPD:C06078], Anisaldehyde [CPD:C10761]
SOURCE      Foeniculum vulgare [TAX:48038], Illicium verum [TAX:124778]
REMARK      Therapeutic category: 5100
            Product: D06683<JP>
            Product (mixture): D08708<JP> D08710<JP>
EFFICACY    Expectorant, Stomachic
COMMENT     Apiaceae (carrot family)Fennel fruit
            Major component: Anethole [CPD:C10428]
DBLINKS     PubChem: 47208334
///
ENTRY       D06684            Crude     Drug
NAME        Bearberry leaf (JP18);
            Uva ursi (TN)
COMPONENT   Arbutin [CPD:C06186], Methylarbutin [CPD:C17599], Hydroquinone [CPD:C00530], Gallic acid [CPD:C01424], Ellagic acid [CPD:C10788], Ursolic acid [CPD:C08988], Quercetin [CPD:C00389], Allantoin [CPD:C01551], Glucose [CPD:C00031], Fructose [CPD:C10906], Saccharose [CPD:C00089], 1-O,2-O,6-O-Trigalloyl-beta-D-glucose [CPD:C04360], Gallotannin [CPD:C17458], 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose [CPD:C04516]
SOURCE      Arctostaphylos uva-ursi [TAX:84009]
REMARK      Therapeutic category: 5100
            Product: D06684<JP>
EFFICACY    Disinfectant, Diuretic
COMMENT     Ericaceae (heath family) Bearberry leaf
            Major component: Arbutin [CPD:C06186]
DBLINKS     PubChem: 47208335
///
ENTRY       D06685            Crude     Drug
NAME        Rose fruit (JP18);
            Powdered rose fruit (JP18);
            Rose fruit (TN)
COMPONENT   Quercetin-glucorhamnoside, Kaempferol-glucorhamnoside, Quercitrin [CPD:C01750], Afzelin [CPD:C16911], Methyl gallate [CPD:C05616], Lycopene [CPD:C05432], Multiflorin A [CPD:C10775], Multiflorin B [CPD:C17600], Multinoside A [CPD:C17563]
SOURCE      Rosa multiflora [TAX:74647]
REMARK      Therapeutic category: 5100
            Product: D06685<JP>
EFFICACY    Laxative (cathartic)
COMMENT     Rosaceae (rose family) Rose fruit
            Major component: Multinoside A [CPD:C17563]
DBLINKS     PubChem: 47208336
///
ENTRY       D06686            Crude     Drug
NAME        Corydalis tuber (JP18);
            Powdered corydalis tuber (JP18);
            Corydalis tuber
COMPONENT   l-Corydaline [CPD:C15530], Protopine [CPD:C05189], Bulbocapnine [CPD:C09367], d-Tetrahydropalmatine [CPD:C02890], l-Canadine [CPD:C11818], Coptisine [CPD:C16938], Dehydrocorydaline [CPD:C17790], l-Tetrahydrocolumbamine [CPD:C04118], alpha-Allocryptopine [CPD:C02134], l-Tetrahydrocoptisine [CPD:C05175]
SOURCE      Corydalis turtschaninovii, Corydalis [TAX:3463]
REMARK      Therapeutic category: 5100
            Product: D06686<JP>
EFFICACY    Analgesic, Antispasmodic
COMMENT     Fumariaceae (fumitory family) Corydalis tuber
            Major component: Protopine [CPD:C05189]
DBLINKS     PubChem: 47208337
///
ENTRY       D06687            Crude     Drug
NAME        Astragalus root (JP18);
            Astragali radix (TN)
COMPONENT   2',4'-dihydroxy-5,6-dimethoxyisoflavone, l-Canavanine [CPD:C00308], Phenol glycoside, Saponin, Isoflavone [CPD:C00799], gamma-Aminobutyric acid [CPD:C00334], beta-Sitosterol [CPD:C01753], beta-D-Glucopyranoside, Isoflavone glucoside [CPD:C04074], Formononetin [CPD:C00858], Astrapterocarpan [CPD:C17416], Cycloaraloside C [CPD:C17791], Cycloaraloside F [CPD:C17792], Isoastragaloside I [CPD:C17793], Isoastragaloside II [CPD:C17794], Astragaloside I [CPD:C17797], Astragaloside II [CPD:C17798], Astragaloside III [CPD:C08924], Astragaloside IV [CPD:C17799], Astragaloside V [CPD:C17800], Astragaloside VI [CPD:C17801], Astragaloside VII [CPD:C17802], 3-Hydroxy-9,10-dimethoxypterocarpan
SOURCE      Astragalus membranaceus [TAX:649199], Astragalus mongholicus, Astragalus [TAX:20400]
REMARK      Therapeutic category: 5100
            Product: D06687<JP>
EFFICACY    Antihypertensive, Diuretic
COMMENT     Fabaceae (pea family) Astragalus root
            Major component: Formononetin [CPD:C00858]
DBLINKS     PubChem: 47208338
///
ENTRY       D06688            Crude     Drug
NAME        Scutellaria root (JP18);
            Powdered scutellaria root (JP18);
            Scutellaria root (TN)
COMPONENT   Wogonin [CPD:C10197], Baicalin [CPD:C10025], Oroxylin, 5,7,4'-Trihydroxy-8-methoxyflavone, 5,7,2',6-Tetrahydroxyflavone, Oroxylin A glucuronide, Koganebananin, Skullcapflavone I, II, Sitosterol [CPD:C01753], Campesterol [CPD:C01789], Stigmasterol [CPD:C05442], 5,8,-Dihydroxy-6,7-dimethoxyflavone
SOURCE      Scutellaria baicalensis [TAX:65409]
REMARK      Therapeutic category: 5100
            Product: D06688<JP>
EFFICACY    Diuretic, Laxative
COMMENT     Lamiaceae (mint family) Scutellaria root
            Major component: Baicalin [CPD:C10025]
DBLINKS     PubChem: 47208339
///
ENTRY       D06689            Crude     Drug
NAME        Phellodendron bark (JP18);
            Powdered phellodendron bark (JP18);
            Phellodendron bark (TN)
COMPONENT   Berberine [CPD:C00757], Palmatine [CPD:C05315], Magnoflorine [CPD:C09581], Phellodendrine [CPD:C17046], Jateorrhizine [CPD:C09553], Obakunone [CPD:C08775], Limonin [CPD:C03514], 2(3H)-Furanone [CPD:C17602], 2(5H)-Furanone [CPD:C17601], beta-Sitosterol [CPD:C01753], Campesterol [CPD:C01789], Guanidine [CPD:C17349], Candicine [CPD:C10575], Menisperine, 7-Dehydrostigmasterol
SOURCE      Phellodendron amurense [TAX:68554], Phellodendron chinense [TAX:354508]
REMARK      Therapeutic category: 5100
            Product: D06689<JP>
            Product (mixture): D08708<JP>
EFFICACY    Anti-inflammatory, Stomachic
COMMENT     Rutaceae (rue family) Phellodendron bark
            Major component: Berberine [CPD:C00757]
DBLINKS     PubChem: 47208340
///
ENTRY       D06690            Crude     Drug
NAME        Polygala root (JP18);
            Powdered polygala root (JP18);
            Polugala root (TN)
COMPONENT   (Onjisaponin A-E | Onjisaponin F [CPD:C17417] | Onjisaponin G), Cinnamic acid [CPD:C10438], Xanthone derivative, Saccharide, Tenuifolic acid, Prosapogenin, Polygalitol, Onsitin, 3,4,5-Trimethoxycinnamic acid, 3-Hydroxy-2,6,7,8-tetramethoxyanthone, 2,6,7,8-Tetramethoxyanthone, 2,3,6,7,8-Pentamethoxyanthone, beta-Amyrin [CPD:C08616]
SOURCE      Polygala tenuifolia [TAX:355332]
REMARK      Therapeutic category: 5100
            Product: D06690<JP>
EFFICACY    Central nervous system depressant, Expectorant
COMMENT     Polygalaceae (milkwort family) Polugala root
            Major component: Onjisaponin [CPD:C17417]
DBLINKS     PubChem: 47208341
///
ENTRY       D06691            Crude     Drug
NAME        Prunella spike (JP18);
            Prunella spike (TN)
COMPONENT   Ursolic acid [CPD:C08988], Flavonoid [CPD:C01579], Organic acid, Potassium salt, Prunellin, Fenchone [CPD:C09859], Tannin
SOURCE      Prunella vulgaris [TAX:39358]
REMARK      Therapeutic category: 5100
            Product: D06691<JP>
EFFICACY    Anti-inflammatory, Diuretic
COMMENT     Lamiaceae (mint family) Prunella spike
            Major component: Prunellin
DBLINKS     PubChem: 47208342
///
ENTRY       D06692            Crude     Drug
NAME        Zedoary (JP18);
            Powdered curcuma rhizome (Non-JPS);
            Zedoaru (TN)
COMPONENT   Furanodiene [CPD:C16959], Furanodienone [CPD:C16960], Curzerenone [CPD:C16943], Dehydrocurdione [CPD:C16949], Zederone [CPD:C17085], Curcumenol [CPD:C16942], Germacrone [CPD:C16966], Furanogermenone [CPD:C17488], (4S,5S)-(+)-Germacrone 4,5-epoxide [CPD:C17489], Zedoarol [CPD:C17490], 13-Hydroxygermacrone [CPD:C17491], Curcumenone [CPD:C17492], 1,4-Cineole [CPD:C16909], alpha-Pinene [CPD:C09880], d-Comphene [CPD:C06076], Curdione [CPD:C17493], 1,8-Cineole [CPD:C09844], Zingiberene [CPD:C09750], Isocurzerene, Didehydrocurdione, Curcolone, Curcumol, Procurcumenol, Curcumadiol, Curzeone
SOURCE      Curcuma zedoaria [TAX:136224]
REMARK      Therapeutic category: 5100
            Product: D06692<JP>
EFFICACY    Stomachic
COMMENT     Zingiberaceae (ginger family) Zedoary root
            Major component: Curzerenone [CPD:C16943]
DBLINKS     PubChem: 47208343
///
ENTRY       D06693            Crude     Drug
NAME        Pueraria root (JP18);
            Pueraria root (TN)
COMPONENT   Starch [CPD:C00369], Daidzin [CPD:C10216], Daidzein [CPD:C10208], Puerarin [CPD:C10524], Puerarinxyloside, Methyl palmitate [CPD:C16995], Dimethyl suberate [CPD:C17803], Genistein [CPD:C06563], Soyasapogenol A [CPD:C17419], Soyasapogenol B [CPD:C08980], Soyasapogenol C [CPD:C17422], Soyasapogenol D [CPD:C17423], Soyasapogenol E [CPD:C17420], Soyasapogenol F [CPD:C17421], D-Mannitol [CPD:C00392], Daizein 4',7-diglucoside, 4',6''-Di-o-acetylpuerarin, Formononetin [CPD:C00858], Kakkonein, Puerarol, Miroesterol, Allantoin [CPD:C01551], D-(+)-pinitol
SOURCE      Pueraria lobata [TAX:3893]
REMARK      Therapeutic category: 5100
            Product: D06693<JP>
EFFICACY    Antipyretic, Antispasmodic
COMMENT     Fabaceae (pea family) Pueraria root
            Major component: Puerarin [CPD:C10524]
DBLINKS     PubChem: 47208344
///
ENTRY       D06694            Crude     Drug
NAME        Clematis root (JP18);
            Irei-sen (TN)
COMPONENT   Anemonin [CPD:C16913], Protoanemonin [CPD:C07090], Clematichinenoside A [CPD:C17804], Clematichinenoside B [CPD:C17805], Clematichinenoside C [CPD:C17806], Huzhongoside B [CPD:C17807], Clemaphenol A [CPD:C17808], Hederagenin, Oleanolic acid [CPD:C17148]
SOURCE      Clematis chinensis, Clematis manshurica, Clematis hxapetala [TAX:174171], Clematis [TAX:3452]
REMARK      Therapeutic category: 5100
            Product: D06694<JP>
EFFICACY    Antibacterial, Hypoglycemic
COMMENT     Ranunculaceae (buttercup family) Clematis root
            Major component: Anemonin [CPD:C16913]
DBLINKS     PubChem: 47208345
///
ENTRY       D06695            Crude     Drug
NAME        Termeric (JP18);
            Powdered termeric (JP18);
            Turmeric rhizome
COMPONENT   Curcumin [CPD:C10443], Turmerone [CPD:C17494], Dehydroturmerone, Zingiberene [CPD:C09750], D-alpha-Phellandrene, p-Hydroxycinnamoyl-feruloyl-methane, p-p'-Dihydroxxycinnamoyl-methane
SOURCE      Curcuma longa [TAX:136217]
REMARK      Therapeutic category: 5100
            Product: D06695<JP>
EFFICACY    Choleretic, Hepatoprotectant
COMMENT     Zingiberaceae (ginger family) Curcuma longa rhizome
            Major component: Curcumin [CPD:C10443]
DBLINKS     PubChem: 47208346
///
ENTRY       D06696            Crude     Drug
NAME        Lindera root (JP18)
COMPONENT   Laurolitsine [CPD:C16984], Linderane [CPD:C09495], Linderene [CPD:C16988], Linderol [CPD:C01766], Lindenenone [CPD:C17424], Linderalactone [CPD:C17425], Dicentrine [CPD:C17426], Linderene acetate, Chamazulene [CPD:C09633], Linderazulene, Lindestrene, Isogermafurene, Linderic acid
SOURCE      Lindera strychnifolia [TAX:545644]
REMARK      Therapeutic category: 5100
            Product: D06696<JP>
EFFICACY    Intestinal regulator
COMMENT     Lauraceae (laurel family) Lindera root
            Major component: Linderol [CPD:C01766]
DBLINKS     PubChem: 47208347
///
ENTRY       D06697            Crude     Drug
NAME        Polygonum root (JP18)
COMPONENT   Polygonimitin B [CPD:C17809], Chrysophanol [CPD:C10315], Emodin [CPD:C10343], Physcion [CPD:C17045], Emodin-1,6-dimethylether, Questin [CPD:C01448], Citreorosein [CPD:C17810], Questinol [CPD:C17811], Tricin [CPD:C10193], Phosphatidylcholine [CPD:C00157]
SOURCE      Polygonum multiflorum [TAX:76025]
REMARK      Therapeutic category: 5100
            Product: D06697<JP>
EFFICACY    Analeptic, Antidote
COMMENT     Polygonaceae (buckwheat family) Polygonum tuber
            Major component: Chrysophanol [CPD:C10315]
DBLINKS     PubChem: 47208348
///
ENTRY       D06698            Formula   Drug
NAME        Kakkonto extract (JP18);
            Kakkonto
COMPONENT   Pueraria root [DR:D06693], Ephedra herb [DR:D06791], Jujube [DR:D06758], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232])
REMARK      Therapeutic category: 5200
            Product: D06698<JP>
EFFICACY    Anti-inflammatory, Antipyretic, Antispasmodic, Antitussive, Expectorant, Sweating
INTERACTION  
DBLINKS     PubChem: 47208349
///
ENTRY       D06699            Crude     Drug
NAME        Japanese valerian (JP18);
            Powdered japanese valerian (JP18);
            Valerianae radix (TN)
COMPONENT   Cineol [CPD:C09844], Camphene [CPD:C06076], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Limonene [CPD:C06078], p-Cymene [CPD:C06575], Borneol [CPD:C01411], Bornyl acetate [CPD:C11338], Bornyl isovalerate [CPD:C16920], Kessanol, Valeranone [CPD:C16813], Cryptofauronol, Valerianine [CPD:C09991], Patrinoside [CPD:C11640], Valerosidate [CPD:C17068], Bornyl isovalerate [CPD:C16920], Bornyl acetate [CPD:C11338], Kanokonol [CPD:C17427], Kanokoside A [CPD:C17428], Kanokoside B [CPD:C17429], Kanokoside C [CPD:C17430], Kanokoside D [CPD:C17431], Fauronyl acetate, Kanokonyl acetate, Isovaleric acid [CPD:C08262], alpha-Kessyl alchol, alpha-Kessyl glycol, alpha-Kessylacetate, Kessoglycol, Kessazulene, Kessane, 8-epi-Kessanol
SOURCE      Valeriana fauriei [TAX:105907]
REMARK      Therapeutic category: 5100
            ATC code: N05CM09
            Product: D06699<JP>
EFFICACY    Natural tranquilizer, Sedative
COMMENT     Valerianaceae (valerian family) Valerianae radix
            Major component: Bornyl isovalerate [CPD:C16920]
INTERACTION  
DBLINKS     PubChem: 47208350
///
ENTRY       D06700            Formula   Drug
NAME        Kamishoyosan extract (JP18);
            Kamishoyosan
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Poria sclerotium [DR:D06783], Bupleurum root [DR:D06727], Moutan bark [DR:D06788], Gardenia fruit [DR:D06731], Glycyrrhiza [DR:D04365], Peppermint [DR:D05431], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06700<JP>
EFFICACY    Analgesic, Emmenagogue, Sedative
INTERACTION  
DBLINKS     PubChem: 47208351
///
ENTRY       D06701            Crude     Drug
NAME        Trichosanthes root (JP18);
            Trichosanthes root (TN)
COMPONENT   Starch [CPD:C00369], Amino acid [CPD:C00151], Trichosanic acid [CPD:C08364], Steroid [CPD:C00377], Triterpenes, Tricosane [CPD:C17433], Gamma-Aminobutyric acid [CPD:C00334]
SOURCE      Trichosanthes kirilowii [TAX:3677], Trichosanthes kirilowii var. japonica [TAX:61011], Trichosanthes bracteata, Trichosanthes [TAX:3676]
REMARK      Therapeutic category: 5100
            Product: D06701<JP>
EFFICACY    Hypoglycemic
COMMENT     Cucurbitaceae (cucumber family) Trichosanthes root
            Major component: Trichosanic acid [CPD:C08364]
DBLINKS     PubChem: 47208352
///
ENTRY       D06702            Crude     Drug
NAME        Processed ginger (JP18)
COMPONENT   [6]-Shogaol [CPD:C10494], [6]-Gingerol [CPD:C10462], (8)-Gingerol [CPD:C17495], (10)-Gingerol [CPD:C17496], Zingerone [CPD:C17497], Zingiberene [CPD:C09750], Galanolactone [CPD:C17498], Zingiberol, alpha-Bisabolene, beta-Bisabolene [CPD:C16775], gamma-Bisabolene [CPD:C16814], alpha-Zingiberene [CPD:C09750], alpha-Curcumene [CPD:C09649], beta-Curcumene, Zerumbone, Geranial [CPD:C01499 C09847], beta-Phellandrene [CPD:C09877 C11392], Comphene [CPD:C06076], Linalool [CPD:C03985], Methylheptenone, Nonylaldehyde, d-Borneol [CPD:C01765], Farnesene [CPD:C09665 C09666], Dihydrogingerol, Nerol [CPD:C09871], alpha-Terpineol [CPD:C09902 C11393], Sabinene [CPD:C16777]
SOURCE      Zingiber officinale [TAX:94328]
REMARK      Therapeutic category: 5100
            Product: D06702<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antitussive
COMMENT     Zingiberaceae (ginger family) Zingiber officinale rhizome
            Major component: Gingerol [CPD:C10462 C17495 C17496]
DBLINKS     PubChem: 47208353
///
ENTRY       D06703            Crude     Drug
NAME        Platycodon root (JP18);
            Powdered platycodon root (JP18);
            Platycodon root (TN)
COMPONENT   Platycodin A [CPD:C17443], Platycodin C [CPD:C17487], Platycodin D [CPD:C17410], Betulin [CPD:C08618], Inuline [CPD:C08659], Polygalacin D [CPD:C17441], Polysaccharide, Platycodin D2, Polygalacin D2, Polygalacic acid, Platycodigenin, Platycogenic acid A, B, C, Platycodogenin, Glycosylplatycodigenin, alpha-Spinasterol [CPD:C08840], delta7-Stigmastenol, alpha-Spinasteryl-beta-D-glucoside
SOURCE      Platycodon grandiflorum [TAX:94286]
REMARK      Therapeutic category: 5100
            Product: D06703<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Campanulaceae (bellflower family) Platycodon root
            Major component: Platycodin [CPD:C17443 C17487 C17410]
DBLINKS     PubChem: 47208354
///
ENTRY       D06704            Crude     Drug
NAME        Chrysanthemum flower (JP18)
COMPONENT   Luteolin [CPD:C01514], Kikkanol A [CPD:C17603], Kikkanol B [CPD:C17604], Kikkanol C [CPD:C17605], Kikkanol D [CPD:C17606], Kikkanol E [CPD:C17607], Kikkanol F [CPD:C17608], Apigenin 7-glucoside [CPD:C04608], Acacetin-7-rhamnoglucoside, Chrysanthemol [CPD:C17611], 1-octen-3-ol 3-O-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside [CPD:C17614], trans-Carane-trans-2-ol, 2,2,4-Trimethyl-3-cyclohexene-1-carboxylic acid, Chrysanthetriol [CPD:C17610], Adenine [CPD:C00147], Indicumenone [CPD:C17612], Choline [CPD:C00114], Bornyl acetate [CPD:C11338], Fructose [CPD:C01496], Chrysantherol [CPD:C17609], Glucose [CPD:C00031], Handelin [CPD:C17613], Sucrose [CPD:C00089], Sabinene [CPD:C16777], Camphor [CPD:C00808 C00809], Arabinose [CPD:C00216 C11476], Galactose [CPD:C01582], Adenosine [CPD:C00212], Rhamnose [CPD:C00507 C01684], Apigenin [CPD:C01477], Ribose [CPD:C08353]
SOURCE      Chrysanthemum morifolium [TAX:41568], Chrysanthemum indicum [TAX:146995]
REMARK      Therapeutic category: 5100
            Product: D06704<JP>
EFFICACY    Antidote, Anti-inflammatory, Antipyretic
COMMENT     Asteraceae (daisy family) Chrysanthemum morifolium, Chrysanthemum indicum capitulum
            Major component: Luteolin [CPD:C01514]
DBLINKS     PubChem: 47208355
///
ENTRY       D06705            Crude     Drug
NAME        Catalpa fruit (JP18);
            Catalpa fruit (TN)
COMPONENT   Catalposide [CPD:C09775], Catalpalactone [CPD:C16929], Potassic salts, Catalpol [CPD:C09773], p-Hydroxybenzoic acid
SOURCE      Catalpa ovata [TAX:265497], Catalpa bungei [TAX:265496]
REMARK      Therapeutic category: 5100
            Product: D06705<JP>
EFFICACY    Diuretic
COMMENT     Bignoniaceae (trumpet-creeper family) Catalpa fruit
            Major component: Catalposide [CPD:C09775]
DBLINKS     PubChem: 47208356
///
ENTRY       D06706            Crude     Drug
NAME        Immature orange (JP18);
            Kijitsu (TN)
COMPONENT   d-Limonene [CPD:C06078], Hesperidin [CPD:C09755], Naringin [CPD:C09789], Synephrine [CPD:C04548]
SOURCE      Citrus aurantium [TAX:43166], Citrus natsudaidai [TAX:109792]
REMARK      Therapeutic category: 5100
            Product: D06706<JP>
EFFICACY    Stomachic
COMMENT     Rutaceae (rue family) Citrus unripe fruit
            Major component: Naringin [CPD:C09789]
DBLINKS     PubChem: 47208357
///
ENTRY       D06707            Crude     Drug
NAME        Notopterygium rhizome (JP18)
COMPONENT   Notopterol [CPD:C17499], Isoimperatorin [CPD:C16976], Bergapten [CPD:C01557], Cnidilin [CPD:C17503], Nodakenin [CPD:C09279], Bergaptol [CPD:C00758], Falcarindiol [CPD:C08449], (Ferulic acid [CPD:C01494] | Nodakenetin [CPD:C09278] | Sitogluside [DR:D05848] | Bergapten [CPD:C01557]), p-Hydroxyphenethyl anisate, Notoptol, Pregnenolone, trans-Ferulic acid, Decuroside V, Bergamottin, 6'-o-(trans-Feruloyl)-nodakenin, Bergaptol-o-beta-glucopyranoside, Demethylfuropinnarin, 4'-Hydroxy-3,5-dimethoxystilbene, Glabra lactone, Angelol
SOURCE      Notopterygium incisum [TAX:54724], Notopterygium forbesii [TAX:165499]
REMARK      Therapeutic category: 5100
            Product: D06707<JP>
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Apiaceae (carrot family) Notopterygium rhizome
            Major component: Notopterol [CPD:C17499]
DBLINKS     PubChem: 47208358
///
ENTRY       D06708            Crude     Drug
NAME        Apricot kernel (JP18);
            Kyounin (TN)
COMPONENT   Mandelonitrile [CPD:C00561], Amygdalin [CPD:C08325], Emulsin, Oleic acid [DR:D02315], Palmitic acid [CPD:C00249], Triglyceride [CPD:C00422], Glycolipid [CPD:C05005], Phospholipid [CPD:C00865]
SOURCE      Prunus armeniaca [TAX:36596]
REMARK      Therapeutic category: 5100
            Product: D06708<JP>
EFFICACY    Antitussive
COMMENT     Rosaceae (rose family) Prunus armeniaca seed
            Major component: Amygdalin [CPD:C08325]
DBLINKS     PubChem: 47208359
///
ENTRY       D06709            Crude     Drug
NAME        Lycium fruit (JP18)
COMPONENT   Betaine [CPD:C00719], Vitamins, Zeaxanthin [CPD:C06098], Physalien [CPD:C08609], beta-Sitosterol [CPD:C01753], Cinnamic acid [CPD:C10438], Kukoamine A [CPD:C17615], Kukoamine B [CPD:C17616], Kukoamine C [CPD:C17617], Kukoamine D [CPD:C17618]
SOURCE      Lycium chinense [TAX:112883], Lycium barbarum [TAX:112863]
REMARK      Therapeutic category: 5100
            Product: D06709<JP>
EFFICACY    Analeptic
COMMENT     Solanaceae (nightshade family) Lycium mature fruit
            Major component: Betaine [CPD:C00719]
DBLINKS     PubChem: 47208360
///
ENTRY       D06710            Crude     Drug
NAME        Sophora root (JP18);
            Powdered sophora root (JP18);
            Sophora root (TN)
COMPONENT   Matrine [CPD:C10774], Oxymatrine [CPD:C10749], Sophoranol [CPD:C17069], Anagyrine [CPD:C10750], Isomatrine [CPD:C17442], Flavonoid [CPD:C01579], Saponin, Kurarinol [CPD:C17444], Kuraridinol [CPD:C17445], Kurarinone [CPD:C17446], Methylcytisine [CPD:C10760], Sophocarpine, Trifolirhizin [CPD:C10538], Sitosterol [CPD:C01753], Stigmasterol [CPD:C05442], Campesterol [CPD:C01789]
SOURCE      Sophora flavescens [TAX:49840]
REMARK      Therapeutic category: 5100
            Product: D06710<JP>
EFFICACY    Anti-inflammatory, Anti-ulcerative
COMMENT     Fabaceae (pea family) Sophora root
            Major component: Matrine [CPD:C10774]
DBLINKS     PubChem: 47208361
///
ENTRY       D06711            Crude     Drug
NAME        Schizonepeta spike (JP18);
            Powdered schizonepeta spike (Non-JPS);
            Schizonepeta spike (TN)
COMPONENT   l-Pulegone [CPD:C09893], d-Menthone [CPD:C11390], l-Isomenthone [CPD:C17125], d-Limonene [CPD:C06099], Isopulegone [CPD:C11951], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Camphene [CPD:C06076], Piperitone [CPD:C09885], Piperitenone [CPD:C01951], Caryophyllene [CPD:C09629], beta-Elemene [CPD:C17094], beta-Humulene [CPD:C09684], 3-Octanone [CPD:C17145], 3-Octanol [CPD:C17144], 1-Octen-3-ol [CPD:C14272], Diosmetin [CPD:C10038], Hesperetin [CPD:C01709], Luteolin [CPD:C01514], (-)-Pulegone [CPD:C17623], Schizonepetoside A [CPD:C17634], Schizonepetoside B [CPD:C17635], Schizonepetoside C [CPD:C17636], Schizonepetoside D [CPD:C17637], Schizonepetoside E [CPD:C17638], Apigenin 7-O-beta-D-glucoside [CPD:C04608]
SOURCE      Schizonepeta tenuifolia [TAX:135200]
REMARK      Therapeutic category: 5100
            Product: D06711<JP>
EFFICACY    Analgesic, Antibacterial
COMMENT     Lamiaceae (mint family) Schizonepeta stem, leaf, spike
            Major component: (+)-Menthone [CPD:C11390]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208362
///
ENTRY       D06712            Crude     Drug
NAME        Cinnamon bark (JP18);
            Powdered cinnamon bark (JP18);
            Cinnamon bark (TN)
COMPONENT   Cinnamaldehyde [CPD:C00903], Cinnamyl acetate [CPD:C12299], (-)-Epicatechin [CPD:C09727], 1-Phenylpropyl acetate [CPD:C17666], 2-Phenylpropyl acetate [CPD:C17665], 3-Phenylpropyl acetate [CPD:C17663], Cinncassiol A [CPD:C17645], Cinncassiol B [CPD:C17648], Cinncassiol C1 [CPD:C17643], Cinncassiol C2 [CPD:C17642], Cinncassiol C3 [CPD:C17641], Cinncassiol D1 [CPD:C17652], Cinncassiol D2 [CPD:C17653], Cinncassiol D3 [CPD:C17655], Cinncassiol D4 [CPD:C17656], Cinncassiol E [CPD:C17659], Procyanidin B2 [CPD:C17639], Procyanidin B5 [CPD:C17640], Cinnamtannin A1 [CPD:C17624], Cinnamtannin A2 [CPD:C17625], Cinnamtannin A3 [CPD:C17626], Cinnamtannin A4 [CPD:C10222], Cinnamtannin B2 [CPD:C17629], Cinnamtannin B1 [CPD:C17631], Cinnamtannin D1 [CPD:C17632], Cinnamtannin D2 [CPD:C17633], Cinnzeylanine, Cinnzeylanol, Anhydrocinnzeylanine, Anhydrocinnzeylanol
SOURCE      Cinnamomum cassia [TAX:119260]
REMARK      Therapeutic category: 5100
            Product: D06712<JP>
            Product (mixture): D08706<JP> D08708<JP>
EFFICACY    Analgesic, Antipyretic, Sweating
COMMENT     Lauraceae (laurel family) Cinnamon bark (dried)
            Major component: Cinnamaldehyde [CPD:C00903]
DBLINKS     PubChem: 47208363
///
ENTRY       D06713            Crude     Drug
NAME        Cinnamon oil (JP18)
COMPONENT   Cinnamaldehyde [CPD:C00903], Cinnamyl acetate [CPD:C12299], (-)-Epicatechin [CPD:C09727], 1-Phenylpropyl acetate [CPD:C17666], 2-Phenylpropyl acetate [CPD:C17665], 3-Phenylpropyl acetate [CPD:C17663], Cinncassiol A [CPD:C17645], Cinncassiol B [CPD:C17648], Cinncassiol C1 [CPD:C17643], Cinncassiol C2 [CPD:C17642], Cinncassiol C3 [CPD:C17641], Cinncassiol D1 [CPD:C17652], Cinncassiol D2 [CPD:C17653], Cinncassiol D3 [CPD:C17655], Cinncassiol D4 [CPD:C17656], Cinncassiol E [CPD:C17659], Procyanidin B2 [CPD:C17639], Procyanidin B5 [CPD:C17640], Cinnamtannin A1 [CPD:C17624], Cinnamtannin A2 [CPD:C17625], Cinnamtannin A3 [CPD:C17626], Cinnamtannin A4 [CPD:C17630], Cinnamtannin B2 [CPD:C17629], Cinnamtannin B1 [CPD:C17631], Cinnamtannin D1 [CPD:C17632], Cinnamtannin D2 [CPD:C17633]
SOURCE      Cinnamomum cassia [TAX:119260], Cinnamomum zeylanicum [TAX:128608]
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Lauraceae (laurel family) Cinnamomum cassia bark
            Major component: Cinnamaldehyde [CPD:C00903]
DBLINKS     CAS: 8007-80-5
            PubChem: 47208364
///
ENTRY       D06714            Crude     Drug
NAME        Cassia seed (JP18);
            Cassia seed (TN)
COMPONENT   Emodin [CPD:C10343], Obtusifolin [CPD:C17039], Obtusin [CPD:C17040], Chryso-obtusin [CPD:C17669], Chryso-obtusin glucoside [CPD:C10313], Aurantio-obtusin [CPD:C17670], Aurantio-obtusin-beta-D-glucoside [CPD:C10303], Rubrofusarin [CPD:C09047], Norrubrofusarin [CPD:C17671], Torachrysone [CPD:C17672], Toralactone [CPD:C17673], Cassiaside B2 [CPD:C17674], Cassiaside C3, Rubrofusarin gentiobioside
SOURCE      Cassia obtusifolia, Cassia tora [TAX:362788], Cassia [TAX:53851]
REMARK      Therapeutic category: 5100
            Product: D06714<JP>
EFFICACY    Laxative
COMMENT     Fabaceae (pea family) Cassia seed
            Major component: Obtusifolin [CPD:C17039]
DBLINKS     PubChem: 47208365
///
ENTRY       D06715            Crude     Drug
NAME        Pharbitis seed (JP18);
            Pharbitis seed (TN)
COMPONENT   Pharbitin, Fatty oil, Amino acid [CPD:C00045], Oleic acid [DR:D02315], Stearic acid [DR:D00119], D-Glucose [CPD:C00031], Sucrose [CPD:C00089]
SOURCE      Pharbitis nil [TAX:35883]
REMARK      Therapeutic category: 5100
            Product: D06715<JP>
EFFICACY    Laxative
COMMENT     Convolvulaceae (morning-glory family) Pharbitis seed
            Major component: Pharbitin
DBLINKS     PubChem: 47208366
///
ENTRY       D06716            Crude     Drug
NAME        Gentian (JP18);
            Powdered gentian (JP18);
            Gentian (TN)
COMPONENT   Gentiopicroside [CPD:C09782], Swertiamarin [CPD:C09800], Amarogentin [CPD:C09767], Gentisin [CPD:C10066], Isogentisin [CPD:C10070], Gentisic acid [CPD:C00628], Limonene [CPD:C06078], Linalool [CPD:C03985], Carvacrol [CPD:C09840], cis-Linalyl oxide, alpha-terpineol [CPD:C09902], alpha-terpineol [CPD:C11393], Bellidifolin [CPD:C10053]
SOURCE      Gentiana lutea [TAX:38851]
REMARK      Therapeutic category: 5100
            Product: D06716<JP>
            Product (mixture): D08706<JP> D08707<JP>
EFFICACY    Bitter stomachic
COMMENT     Gentianaceae (gentian family) Gentiana lutea root and rhizome
            Major component: Gentiopicrin [CPD:C09782]
DBLINKS     PubChem: 47208367
///
ENTRY       D06717            Crude     Drug
NAME        Safflower (JP18);
            Safflower (TN)
COMPONENT   Carthamin [CPD:C16941], Safflor yellow, Carthamidin [CPD:C16940], Neocarthamin [CPD:C17675], Lignan, Flavonoid [CPD:C01579], Sterol [CPD:C00370]
SOURCE      Carthamus tinctorius [TAX:4222]
REMARK      Therapeutic category: 5100
            Product: D06717<JP>
EFFICACY    Emmenagogue
COMMENT     Asteraceae (daisy family) Safflower petal
            Major component: Carthamin [CPD:C16941]
DBLINKS     PubChem: 47208368
///
ENTRY       D06718            Crude     Drug
NAME        Red ginseng (JP18);
            Powdered red ginseng (Non-JPS);
            Red Ginseng (TN)
COMPONENT   Ginsenoside [CPD:C08944 C08945], Acetylene derivative, Sesquiterpene, Lignan, Peptide glucan, Choline [CPD:C00114], beta-Elemene [CPD:C17094], Panaxynol [CPD:C17447]
SOURCE      Panax ginseng [TAX:4054]
REMARK      Therapeutic category: 5100
            Product: D06718<JP>
EFFICACY    Analeptic, Hypoglycemic, Sedative
COMMENT     Araliaceae (ginseng family) Panax ginseng root (steamed, dried)
            Major component: Ginsenoside [CPD:C08944 C08945]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208369
///
ENTRY       D06719            Crude     Drug
NAME        Cyperus rhizome (JP18);
            Powdered cyperus rhizome (JP18);
            Xianghu (TN)
COMPONENT   (alpha-Cyperone [CPD:C17090] | Cyperotundone [CPD:C17501]), Cyperolone [CPD:C16946], Cyperol [CPD:C16945], Isocyperol [CPD:C16974], Sugetriol [CPD:C17502], Sugeonol [CPD:C17504], Kobusone [CPD:C16983], Isokobusone [CPD:C16983], Patchchoulenyl acetate, Sugeonyl acetate [CPD:C17506], Oleanolic acid [CPD:C17148], 3-O-(2-rhamnosylglucosyl)-oleanolic acid, Eucalyptol [CPD:C09844], Comphene [CPD:C06076], (+)-Camphor [CPD:C00808]
SOURCE      Cyperus rotundus [TAX:512623]
REMARK      Therapeutic category: 5100
            Product: D06719<JP>
EFFICACY    Analgesic, Choleretic
COMMENT     Cyperaceae (sedge family) Cyperus rhizome
            Major component: Cyperol [CPD:C16945]
DBLINKS     PubChem: 47208370
///
ENTRY       D06720            Crude     Drug
NAME        Magnolia bark (JP18);
            Powdered magnolia bark (JP18);
            Magnolia bark (TN)
COMPONENT   beta-Eudesmol [CPD:C09664], alpha-Eudesmol [CPD:C09663], gamma-Eudesmol [CPD:C17124], Caryophyllene epoxide [CPD:C16908], Cryptomeridiol [CPD:C17676], Eudesobovatol A [CPD:C10562], Eudesobovatol B [CPD:C17677], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Comphene [CPD:C06076], Limonene [CPD:C06078], Bornyl acetate [CPD:C11338], Magnolol [CPD:C10651], Honokiol [CPD:C10630], Magnocurarine [CPD:C16991], Magnoflorine [CPD:C09581], (-)-Annonaine [CPD:C09339], Michelalbine [CPD:C16997], Liriodenine [CPD:C09567], Salicifoline [CPD:C17063], Magnoloside A [CPD:C17678], Magnoloside B [CPD:C17679], Magnoloside C [CPD:C17680], Michelalbine [CPD:C16997]
SOURCE      Magnolia obovata [TAX:349509], Magnolia officinalis [TAX:85864]
REMARK      Therapeutic category: 5100
            Product: D06720<JP>
EFFICACY    Analgesic, Antispasmodic
COMMENT     Magnoliaceae (magnolia family) Magnolia bark
            Major component: Magnolol [CPD:C10651]
DBLINKS     PubChem: 47208371
///
ENTRY       D06721            Crude     Drug
NAME        Oriental bezoar (JP18);
            Powdered oriental bezoar (Non-JPS)
COMPONENT   Bilirubin [CPD:C00486], Bile acid [CPD:C01558], Biliverdin [CPD:C00500], Cholic acid [CPD:C00695], Deoxycholic acid [CPD:C04483], Chenodeoxycholic acid [CPD:C02528], Alanine [CPD:C01401], Glycine [CPD:C00037], Taurine [CPD:C00245], Aspartic acid [CPD:C00049 C00402], Arginine [CPD:C02385], Leucine [CPD:C16439], Methionine [CPD:C01733]
SOURCE      Bos taurus [TAX:9913]
REMARK      Therapeutic category: 5100
            Product: D06721<JP>
EFFICACY    Antipyretic, Antispasmodic, Cardiotonic, Choleretic, Sedative
COMMENT     Bovidae (Cattle family) Oriental bezoar
            Major component: Bile acid [CPD:C01558]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208372
///
ENTRY       D06722            Crude     Drug
NAME        Achyranthes root (JP18);
            Achyranthese root (TN)
COMPONENT   Saponin, Potassium salt, Mucilaginous, Ecdysterone [CPD:C02633], Inokosterone [CPD:C08819], Ecdysone [CPD:C00477], Mucilage
SOURCE      Achyranthes fauriei, Achyranthes bidentata [TAX:384659], Achyranthes [TAX:169205]
REMARK      Therapeutic category: 5100
            Product: D06722<JP>
EFFICACY    Antiallergic, Antitumor
COMMENT     Amaranthaceae (amaranth family) Achyranthes fauriei, Achyranthes bidentata root
            Major component: Ecdysterone [CPD:C02633]
DBLINKS     PubChem: 47208373
///
ENTRY       D06723            Crude     Drug
NAME        Burdock fruit (JP18)
COMPONENT   Neoarctin A [CPD:C17682], Neoarctin B [CPD:C17683], Arctiin [CPD:C16915], Arctigenin [CPD:C10545], Matairesinol [CPD:C10682], Daucosterol [DR:D05848], Lappaol A [CPD:C17684], Lappaol B [CPD:C17685], Lappaol C [CPD:C17686], Lappaol D [CPD:C17812], Hexadecanoic acid [CPD:C00249], Inulin [CPD:C03323], Hexadecanoic acid [CPD:C00249]
SOURCE      Arctium lappa [TAX:4217]
REMARK      Therapeutic category: 5100
            Product: D06723<JP>
EFFICACY    Antitumor, Diuretic, Sweating
COMMENT     Asteraceae (daisy family) Burdock fruit
            Major component: Palmitic acid [CPD:C00249]
DBLINKS     PubChem: 47208374
///
ENTRY       D06724            Crude     Drug
NAME        Schisandra fruit (JP18);
            Schisandra fruit (TN)
COMPONENT   Schizandrin [CPD:C17064], Deoxyschizandrin [CPD:C16951], L-Arginine [CPD:C00062], alpha-Ylangene [CPD:C09749], Sesquicarene [CPD:C17065], Besigomsin [DR:D01752], Gomisin B [CPD:C17814], Gomisin C [CPD:C10881], Gomisin D [CPD:C17816], Gomisin E [CPD:C17817], Gomisin F [CPD:C17818], Gomisin G [CPD:C17819], Gomisin H [CPD:C17820], Citrate [CPD:C00158], Malic acid [CPD:C00711], Citral [CPD:C01499 C09847], alpha-Chamigrene [CPD:C09635], beta-Chamigrene [CPD:C09637], Chamigrenal, Fumarate [CPD:C00122], Schizandrel A, B
SOURCE      Schisandra chinensis [TAX:50507]
REMARK      Therapeutic category: 5100
            Product: D06724<JP>
EFFICACY    Analgesic, Anti-ulcerative
COMMENT     Schisandraceae (schisandra family) Schisandra fruit
            Major component: Schizandrin [CPD:C17064]
DBLINKS     PubChem: 47208375
///
ENTRY       D06725            Crude     Drug
NAME        Calumba (JP18);
            Powdered calumba (JP18);
            Colombo (TN)
COMPONENT   Palmatine [CPD:C05315], Jateorrhizine [CPD:C09553], Columbamine [CPD:C01795], Columbin [CPD:C09077], Chasmantherin, Columbinyl glucoside, Jateorinyl glucoside, Isojateorinyl glucoside, (Palmatoside A-F | Palmatoside G [CPD:C17507]), Isocolumbin [CPD:C17508]
SOURCE      Jateorhiza columba [TAX:461596]
REMARK      Therapeutic category: 5100
            Product: D06725<JP>
EFFICACY    Intestinal regulator, Stomachic
COMMENT     Menispermaceae (moonseed family) Jateorhiza columba root
            Major component: Palmatine [CPD:C05315]
DBLINKS     PubChem: 47208376
///
ENTRY       D06726            Crude     Drug
NAME        Condurango (JP18);
            Condurango (TN)
COMPONENT   Trifolin [CPD:C12626], Hyperin [CPD:C10073], Quercitrin [CPD:C01750], Rutin [CPD:C05625], Saponarin [CPD:C08064], Vanillin [CPD:C00755], p-Coumaric acid [CPD:C00811], Chlorogenate [CPD:C00852], Neochlorogenic acid [CPD:C17147], Caffeate [CPD:C01481], Coumarin [CPD:C05851], Umbelliferone [CPD:C09315], Aesculetin [CPD:C09263], Cichoriin [CPD:C09206], Condurangogenin A [CPD:C17767], Condurangogenin C [CPD:C17766], Condurango glycoside A [CPD:C17553], Condurango glycoside A0 [CPD:C17768], Condurango glycoside A1, Condurango glycoside B0, Condurango glycoside C [CPD:C17769], Condurango glycoside C0, Condurango glycoside C1, Condurango glycoside D1
SOURCE      Marsdenia cundurango [TAX:141490]
REMARK      Therapeutic category: 5100
            Product: D06726<JP>
EFFICACY    Antitumor
COMMENT     Apocynaceae (dogbane family) Marsdenia cundurango bark
            Major component: Condurango glycoside A [CPD:C17553]
DBLINKS     PubChem: 47208377
///
ENTRY       D06727            Crude     Drug
NAME        Bupleurum root (JP18);
            Bupleurum root (TN)
COMPONENT   Saikosaponins [CPD:C08975 C08976], Phytosterols, Adonitol [CPD:C00474], Stearic acid [CPD:C01530], Oleic acid [CPD:C00712], Linolic acid, Linolenic acid [CPD:C06427], Adonitol [CPD:C00474], Saicogenin E, F, G, alpha-Spinasterol [CPD:C08840], Stigmasterol [CPD:C05442], delta7-Stigmastenol, delta22-Stigmastenol
SOURCE      Bupleurum falcatum [TAX:46367]
REMARK      Therapeutic category: 5100
            Product: D06727<JP>
EFFICACY    Anti-inflammatory, Antipyretic
COMMENT     Apiaceae (carrot family) Bupleurum falcatum root
            Major component: Saikosaponin [CPD:C08975 C08976]
DBLINKS     PubChem: 47208378
///
ENTRY       D06728            Crude     Drug
NAME        Asiasarum root (JP18);
            Asiasarum root (TN)
COMPONENT   Methyleugenol [CPD:C10454], Asaryl ketone, Pinene [CPD:C06077], Eucarvone [CPD:C16955], Safrol [CPD:C10490], Cineol [CPD:C09844], Limonene [CPD:C06078], 2,4,5-Trimethoxy-1-allylbenzene [CPD:C17821], n-Pentadecane [CPD:C08388], Elemicin [CPD:C10451], 3,4,5-Trimethoxytoluene [CPD:C17822], 2,4,5-Trimethoxytoluene [CPD:C17823], (+/-)-Car-3-en-2-on-5-ol, (+/-)-Epoxycaran-2-on-3-ol, Phenylpropanoid glycoside, (+/-)-Asarinol A [CPD:C17824], (+/-)-Asarinol B [CPD:C17825], Peritolin, Methyleugenol [CPD:C10454], Kakuol [CPD:C16982], Higenamine [CPD:C06346], N-Isobutyldodecatetraenamide, L-Asarinin, Palmitic acid [CPD:C00249], L-Sesamin, 2E,4E,8Z,10E-N-Isobutyl-2,4,8,10-dodecatetraenamide, 2E,4E,8Z,10Z-N-Isobutyl-2,4,8,10-dodecatetraenamide
SOURCE      Asarum heterotropoides [TAX:366663], Asarum sieboldii [TAX:76098]
REMARK      Therapeutic category: 5100
            Product: D06728<JP>
EFFICACY    Analgesic, Antipyretic, Antitussive, Expectorant
COMMENT     Aristolochiaceae (birthwort family) Asiasarum root
            Others: Aristolochiaceae (birthwort family) Asiasarum herb
            Major component: Eugenol methyl ether [CPD:C10454]
DBLINKS     PubChem: 47208379
///
ENTRY       D06729            Formula   Drug
NAME        Saireito extract (JP18);
            Saireito
COMPONENT   Bupleurum root [DR:D06727], Alisma rhizome [DR:D06759], Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Polyporus sclerotium [DR:D06763], Jujube [DR:D06758], Scutellaria root [DR:D06688], Ginseng [DR:D06772], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06729<JP>
EFFICACY    Antidiarrheal, Antiedemic, Anti-emetic, Diuretic
INTERACTION  
DBLINKS     PubChem: 47208380
///
ENTRY       D06730            Crude     Drug
NAME        Smilax rhizome (JP18);
            Powdered smilax rhizome (JP18);
            Smilax rhizome (TN)
COMPONENT   Starch [CPD:C00369], Astilbin [CPD:C17449], Smilax saponin A-C
SOURCE      Smilax glabra [TAX:49656]
REMARK      Therapeutic category: 5100
            Product: D06730<JP>
EFFICACY    Antidote
COMMENT     Smilacaceae (catbrier famly) Smilax glabra rhizome
            Major component: Astilbin [CPD:C17449]
DBLINKS     PubChem: 47208381
///
ENTRY       D06731            Crude     Drug
NAME        Gardenia fruit (JP18);
            Powdered gardenia fruit (JP18);
            Gerenia fruit (TN)
COMPONENT   Geniposide [CPD:C09781], Geniposidic acid [CPD:C11673], 10-Acetylgeniposide, Genipin 1-beta-gentiobioside [CPD:C16965], Gardenoside [CPD:C09779], Shanzhiside [CPD:C17066], Gardoside [CPD:C16963], Scandoside methyl ester [CPD:C09798], Crocin [CPD:C08589], p-Oxycinnamic acid derivatives, Genipin [CPD:C09780], Methyldecacetylasperuloside
SOURCE      Gardenia jasminoides [TAX:114476]
REMARK      Therapeutic category: 5100
            Product: D06731<JP>
EFFICACY    Choleretic
COMMENT     Rubiaceae (madder family) Gardenia fruit
            Major component: Geniposide [CPD:C09781]
DBLINKS     PubChem: 47208382
///
ENTRY       D06732            Crude     Drug
NAME        Cornus fruit (JP18);
            Powdered cornus fruit (Non-JPS);
            Corni fructus pulveratus;
            Sanshuyu (TN)
COMPONENT   Morroniside [CPD:C17000], Loganin [CPD:C01433], Sweroside [CPD:C17071], Gallic acid [CPD:C01424], Malic acid [CPD:C00711], Tartaric acid [CPD:C00898], Ursolic acid [CPD:C08988], Oleanolic acid [CPD:C17148], Isoterchebin [CPD:C10232], (Tellimagrandin I [CPD:C10241] | Eugeniin [CPD:C10224]), (Aliphatic aldehydes | Monoterpene alcohols | Aliphatic hydrocarbons | Sesquiterpenes | Monoterpens | Carboxylic acid ester)
SOURCE      Cornus officinalis [TAX:16906]
REMARK      Therapeutic category: 5100
            Product: D06732<JP>
EFFICACY    Analeptic, Anhidrotic
COMMENT     Cornaceae (dogwood family) Cornus officinalis flesh of accessory fruit
            Major component: Loganin [CPD:C01433]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208383
///
ENTRY       D06733            Crude     Drug
NAME        Zanthoxylum fruit (JP18);
            Powdered zanthoxylum fruit (JP18);
            Zanthoxylum fruit (TN)
COMPONENT   Citronellal [CPD:C09848], Limonene [CPD:C06078], Geraniol [CPD:C01500], beta-Phellandrene [CPD:C09877], Citronellol [CPD:C11386], alpha-Sanshool [CPD:C17091], Hydroxy-gamma-sanshool [CPD:C17827], Quercitrin [CPD:C01750], Afzelin [CPD:C16911], Hesperidin [CPD:C09755], L-beta-Phellandrene, beta-Sanshool, gamma-Sanshool, Hydroxy alpha-sanshool, Sanshoamide, Xanthoxin [CPD:C13453], Xanthoxinic acid, Hyperine, Campesterol [CPD:C01789], Stigmasterol [CPD:C05442], Sitosterol [CPD:C01753]
SOURCE      Zanthoxylum piperitum [TAX:354529]
REMARK      Therapeutic category: 5100
            Product: D06733<JP>
            Product (mixture): D08706<JP>
EFFICACY    Analgesic, Anthelmintic, Antibacterial
COMMENT     Rutaceae (rue family) Zanthoxylum fruit
            Major component: Sanshool [CPD:C17091]
DBLINKS     PubChem: 47208384
///
ENTRY       D06734            Crude     Drug
NAME        Jujube seed (JP18)
COMPONENT   Spinosin [CPD:C17834], Isospinosin [CPD:C17837], Zizybeoside I [CPD:C17564], Zizybeoside II [CPD:C17565], Protojujuboside A [CPD:C17828], Protojujuboside B [CPD:C17829], Protojujuboside B1 [CPD:C17830], Jujuboside A [CPD:C17831], Jujuboside B [CPD:C17832], Jujuboside C [CPD:C17833], 6''-Feruloylspinosin [CPD:C17836], Puerarin [CPD:C10524], Swertisin [CPD:C17835], Betulinic acid [CPD:C08619], Betulin [CPD:C08618], 6''-Feruloylisospinosin, Ebelin lactone, Apigenin-6-C-beta-D-glucopyranoside, Acetyljujuboside B, Isovitexin-2''-O-beta-D-glucopyranoside
SOURCE      Zizyphus jujuba [TAX:326968]
REMARK      Therapeutic category: 5100
            Product: D06734<JP>
EFFICACY    Sedative
COMMENT     Rhamnaceae (buckthorn family) Jujube seed
            Major component: Zizybeoside [CPD:C17564 C17565]
DBLINKS     PubChem: 47208385
///
ENTRY       D06735            Crude     Drug
NAME        Dioscorea rhizome (JP18);
            Powdered dioscorea rhizome (JP18);
            Dioscorea rhizome (TN)
COMPONENT   Starch [CPD:C00369], Glycoprotein [CPD:C00326], Amino acid [CPD:C00151], Sterol [CPD:C00370], Glycan [CPD:C00420], Choline [CPD:C00114], Allantoin [CPD:C01551], Mannan [CPD:C00464], Diastase [DR:D03329], Diosgenin [CPD:C08898], beta-Sitosterol [CPD:C01753]
SOURCE      Dioscorea japonica [TAX:4673], Dioscorea batatas [TAX:55575]
REMARK      Therapeutic category: 5100
            Product: D06735<JP>
EFFICACY    Analeptic
COMMENT     Dioscoreaceae (yam family) Dioscorea rhizome
            Major component: Diosgenin [CPD:C08898]
DBLINKS     PubChem: 47208386
///
ENTRY       D06736            Crude     Drug
NAME        Rehmannia root (JP18);
            Powdered rehmannia root (Non-JPS);
            Rehmanniae radix;
            Rehmanniae radix pulverata;
            Rehmannia root (TN)
COMPONENT   Catalpol [CPD:C09773], Cerebroside [CPD:C02686], Stachyose [CPD:C01613], Mannitol [CPD:C00392], Arginine [CPD:C00062], Rehmaionoside A [CPD:C17450], Rehmaionoside B [CPD:C17451], Rehmaionoside C [CPD:C17452], Verbascoside [CPD:C10501], (Iridoid glycoside | Acetoside), Sitosterol [CPD:C01753], Manninotriose [CPD:C05404], Raffinose [CPD:C00492], Verbascose [CPD:C08252], Sucrose [CPD:C00089], D-Glucose [CPD:C00031], D-Fructose [CPD:C00095], D-Galactose [CPD:C00124], Nelittoside, Lonuride, Rehmannoside A, B, Aucubin [CPD:C09771]
SOURCE      Rehmannia glutinosa [TAX:99300]
REMARK      Therapeutic category: 5100
            Product: D06736<JP>
EFFICACY    Antidiarrheal, Diuretic, Laxative
COMMENT     Scrophulariaceae (figwort family) Rehmannia glutinosa root (raw or steamed)
            Major component: Catalpol [CPD:C09773]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208387
///
ENTRY       D06737            Crude     Drug
NAME        Lycium bark (JP18)
COMPONENT   Kukoamine B [CPD:C17616], Calcium oxalate [CPD:C17478], Starch [CPD:C00369]
SOURCE      Lycium chinense [TAX:112883], Lycium barbarum [TAX:112863]
REMARK      Therapeutic category: 5100
            Product: D06737<JP>
EFFICACY    Antihypertensive, Antipyretic, Hypoglycemic
COMMENT     Solanaceae (nightshade family) Lycium bark
DBLINKS     PubChem: 47208388
///
ENTRY       D06738            Crude     Drug
NAME        Tribulus fruit (JP18)
COMPONENT   Terrestriamide [CPD:C17839], Kaempferol [CPD:C05903], Tribuloside [CPD:C17140], Astragalin [CPD:C12249], Harmine [CPD:C06538], Harmane [CPD:C09209], Essential oil, Saponin, Kampferol, Tannin, Fatty oil
SOURCE      Tribulus terrestris [TAX:210369]
REMARK      Therapeutic category: 5100
            Product: D06738<JP>
EFFICACY    Sedative
COMMENT     Zygophyllaceae (creosote-bush family) Tribulus fruit
            Major component: Kaempferol [CPD:C05903]
DBLINKS     PubChem: 47208389
///
ENTRY       D06739            Crude     Drug
NAME        Peony root (JP18);
            Powdered peony root (JP18);
            Peony root (TN)
COMPONENT   Paeoniflorin [CPD:C09959], Paeoniflorigenone [CPD:C17453], Benzoic acid [CPD:C00180], Gallotannin [CPD:C17458], Paeonilactone A [CPD:C17454], Paeonilactone B [CPD:C17455], Paeonilactone C [CPD:C17456], Albiflorin [CPD:C17457], Oxypaeoniflorin
SOURCE      Paeonia lactiflora [TAX:35924]
REMARK      Therapeutic category: 5100
            Product: D06739<JP>
            Product (mixture): D08697<JP> D08698<JP>
EFFICACY    Analgesic, Antispasmodic, Astringent
COMMENT     Paeoniaceae (peony family) Peony root
            Major component: Paeoniflorin [CPD:C09959]
DBLINKS     PubChem: 47208390
///
ENTRY       D06740            Crude     Drug
NAME        Cnidium monnieri fruit (JP18)
COMPONENT   l-Pinene [CPD:C06077], Camphene [CPD:C06076], Isovaleric acid [CPD:C08262], Osthol [CPD:C09280], Bornyl isovalerate [CPD:C16920], Imperatorin [CPD:C09269], alpha-Pinene [CPD:C09880], Methoxy stenol
SOURCE      Cnidium monnieri [TAX:94007]
REMARK      Therapeutic category: 5100
            Product: D06740<JP>
EFFICACY    Antibacterial, Antipruritic
COMMENT     Apiaceae (carrot family) Cnidium monnieri fruit
            Major component: Osthol [CPD:C09280]
DBLINKS     PubChem: 47208391
///
ENTRY       D06741            Crude     Drug
NAME        Plantago herb (JP18);
            Plantago herb (TN)
COMPONENT   Aucubin [CPD:C09771], Plantamajoside [CPD:C10485], Acteoside [CPD:C10501], Hellicoside [CPD:C10466], Plantaginin [CPD:C17056], 6-Hydroxyluteolin-7-glucoside [CPD:C17763], beta-Sitosterol [CPD:C01753], Homoplantaginin [CPD:C17762], Ursolic acid [CPD:C08988]
SOURCE      Plantago asiatica [TAX:197796]
REMARK      Therapeutic category: 5100
            Product: D06741<JP>
EFFICACY    Antitussive, Diuretic, Expectorant
COMMENT     Plantaginaceae (plantain family) Plantain herb (flower season)
            Major component: Plantagininl [CPD:C17056]
DBLINKS     PubChem: 47208392
///
ENTRY       D06742            Crude     Drug
NAME        Houttuynia herb (JP18);
            Houttuynia harb (TN)
COMPONENT   Quercetin [CPD:C00389], Quercitrin [CPD:C01750], Isoquercitrin [CPD:C05623], Decanoylacetaldehyde [CPD:C16947], alpha-Pinene [CPD:C09880], Limonene [CPD:C06078], 2-Undecanone [CPD:C01875], Dodecylaldehyde [CPD:C02278], Pottasium salt, Flavonoid glycoside, Benzamide derivative, Lauric aldehyde, Methyl-n-nonylketone, Capric aldehyde, 3-Ketodecanal, Methyllauryl sulfide, Myrcene [CPD:C06074]
SOURCE      Houttuynia cordata [TAX:16752]
REMARK      Therapeutic category: 5100
            Product: D06742<JP>
EFFICACY    Antibacterial, Diuretic
COMMENT     Saururaceae (lizard's-tail family) Houttuynia herb (flower season)
            Major component: Decanoyl acetaldehyde [CPD:C16947]
DBLINKS     PubChem: 47208393
///
ENTRY       D06743            Crude     Drug
NAME        Amomum seed (JP18);
            Powdered amomum seed (JP18);
            Amomum seed (TN)
COMPONENT   Borneol [CPD:C01411], Bornyl acetate [CPD:C11338], Linalool [CPD:C03985], d-Camphor [CPD:C00808], Nerolidol [CPD:C09704], Camphene [CPD:C06076], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Cineole [CPD:C09844], Liquiritin [CPD:C16989], Bornyl acetate [CPD:C09837 C11338]
SOURCE      Amomum xanthioides
REMARK      Therapeutic category: 5100
            Product: D06743<JP>
EFFICACY    Intestinal regulator, Stomachic
COMMENT     Zingiberaceae (ginger family) Amomum seed
            Major component: Borneol [CPD:C01411]
DBLINKS     PubChem: 47208394
///
ENTRY       D06744            Crude     Drug
NAME        Ginger (JP18);
            Powdered ginger (JP18);
            Ginger extract (Non-JPS);
            Ginger (TN)
COMPONENT   Zingiberene [CPD:C09750], beta-Bisabolene [CPD:C16775], DL-alpha-Terpineol [CPD:C16772], Nerol [CPD:C09871], Borneol [CPD:C01411], Sabinene [CPD:C16777], Comphene [CPD:C06076], 1,8-Cineole [DR:D04115], beta-Phellandrene [CPD:C09877 C11392], Myrcene [CPD:C06074], [6]-Gingerol [CPD:C10462], [8]-Gingerol [CPD:C17495], [10]-Gingerol [CPD:C17496], Dehydrogingerone [CPD:C17840], Hexahydrocurcumin [CPD:C17826], Desmethylhexahydrocurcumin, gamma-Bisabolene [CPD:C16814], alpha-Bisabolene, alpha-Curcumene [CPD:C09649], beta-Curcumene, Zerumbone, Geranial [CPD:C01499 C09847], Linalool [CPD:C03985], Methylheptenone, Nonylaldehyde, d-Borneol [CPD:C01765], Farnesene [CPD:C09665 C09666], Dihydrogingerol, Shogaol [CPD:C10494]
SOURCE      Zingiber officinale [TAX:94328]
REMARK      Therapeutic category: 5100
            Product: D06744<JP>
            Product (mixture): D08706<JP> D08708<JP>
EFFICACY    Flavor, Stomachic
COMMENT     Zingiberaceae (ginger family) Zingiber officinale rhizome
            Major component: Gingerol [CPD:C10462 C17495 C17496]
DBLINKS     PubChem: 47208395
///
ENTRY       D06745            Crude     Drug
NAME        Cimicifuga rhizome (JP18);
            Cimicifugae rhizoma;
            Cimicifuga rhizome (TN)
COMPONENT   Visnagin [CPD:C09049], Cimifugin [CPD:C09000], Ferulic acid  [CPD:C01494], Cycloartenol [CPD:C01902], Cimigenol [CPD:C17538], Dahurinol [CPD:C17841], Acerinol [CPD:C17842], Cimicifugoside [CPD:C08935], Visamminol [CPD:C17838], beta-Sitosterol [CPD:C01753], Stigmasterol [CPD:C05442], Norvisnagin [CPD:C17843], Isoferulic acid [CPD:C10470], (Cimifugenin | Indolinone derivative)
SOURCE      Cimicifuga simplex [TAX:64042], Cimicifuga dahurica [TAX:64029], Cimicifuga foetida [TAX:64032], Cimicifuga heracleifolia [TAX:64034]
REMARK      Therapeutic category: 5100
            ATC code: G02CX04
            Product: D06745<JP>
EFFICACY    Antiedemic, Antipyretic
COMMENT     Ranunculaceae (buttercup family) Cimicifuga simplex, Cimicifuga dahurica, Cimicifuga foetida, Cimicifuga heracleifolia rhizome
            Major component: Cimigenol [CPD:C17538]
DBLINKS     PubChem: 47208396
///
ENTRY       D06746            Crude     Drug
NAME        Magnolia flower (JP18)
COMPONENT   Fargesin [CPD:C16957], Demethoxyaschantin [CPD:C17844], Aschantin [CPD:C17845], Pinoresinol dimethylether [CPD:C10561], Magnolin [CPD:C06515], alpha-Pinene [CPD:C09880], Sabinene [CPD:C16777], Limonene [CPD:C06078], 1,8-Cineol [CPD:C09844], Terpineol [CPD:C11393], Eudesmol [CPD:C09663], Salicifoline [CPD:C17063], Coclaurine [CPD:C06348], alpha-Asaron [CPD:C17846], beta-Asarone [CPD:C10430], 2,4,5-Trimethoxy-1-allylbenzene [CPD:C17821], (R,S)-Coclaurine [CPD:C06348], Eugenol methyl ether [CPD:C10454], Geranial [CPD:C01499], Reticuline [CPD:C12328], Magnosalin [CPD:C17847], Biondinin A [CPD:C17848], Biondinin B [CPD:C17849], Biondinin C [CPD:C17850], Biondinin D [CPD:C17851], Biondinin E [CPD:C17852], Liroresinal-B dimethylether, Muurolene
SOURCE      Magnolia biondii [TAX:86725], Magnolia salicifolia [TAX:3411], Magnolia kobus [TAX:54732], Magnolia sprengeri [TAX:86737], Magnolia denudata [TAX:85856]
REMARK      Therapeutic category: 5100
            Product: D06746<JP>
EFFICACY    Analgesic, Sedative
COMMENT     Magnoliaceae (magnolia family) Magnolia flower bud
            Major component: Coclaurine [CPD:C06348]
DBLINKS     PubChem: 47208397
///
ENTRY       D06747            Crude     Drug
NAME        Senega (JP18);
            Powdered senega (JP18);
            Senega (TN)
COMPONENT   (Senegin II [CPD:C08978] | Senegin III [CPD:C17760] | Senegin IV [CPD:C17761]), Methyl salicylate [CPD:C12305], Fatty oil, Polygalitol
SOURCE      Polygala senega [TAX:174549]
REMARK      Therapeutic category: 5100
            ATC code: R05CA06
            Chemical structure group: DG01067
            Product (DG01067): D06747<JP> D04326<JP>
EFFICACY    Expectorant
COMMENT     Major component: Senegin [CPD:C08978]
DBLINKS     PubChem: 47208398
///
ENTRY       D06748            Crude     Drug
NAME        Cnidium rhizome (JP18);
            Powdered cnidium rhizome (JP18);
            Cnidii rhizoma (TN)
COMPONENT   Cnidilide [CPD:C16937], Neocnidilide [CPD:C17002], Ligustilide [CPD:C16987], Senkyunolide [CPD:C17853], Butylphthalide [CPD:C17854], Butylidenephthalide [CPD:C16924], Pregnenolone [CPD:C01953], Vanillin [CPD:C00755], Coniferyl ferulate [CPD:C17855], Ferulic acid [CPD:C01494]
SOURCE      Cnidium officinale [TAX:54711]
REMARK      Therapeutic category: 5100
            Product: D06748<JP>
EFFICACY    Analeptic, Blood replenishment
COMMENT     Apiaceae (carrot family) Cnidium rhizome
            Major component: Cnidilide [CPD:C16937]
DBLINKS     PubChem: 47208399
///
ENTRY       D06749            Crude     Drug
NAME        Nuphar rhizome (JP18);
            Nuphar rhizome (TN)
COMPONENT   Nupharidine [CPD:C17463], Nupharamine [CPD:C17464], Deoxynupharidine [CPD:C09945], Tannin, Nuphamine, Anhydronuphamine, Dehydrodeoxynupharidine
SOURCE      Nuphar japonicum [TAX:4415]
REMARK      Therapeutic category: 5100
            Product: D06749<JP>
EFFICACY    Diuretic
COMMENT     Nelumbonaceae (lotus family) Nuphar rhizome
            Major component: Nupharidine [CPD:C17463]
DBLINKS     PubChem: 47208400
///
ENTRY       D06750            Crude     Drug
NAME        Toad venom (JP18)
COMPONENT   Hellebrin [CPD:C08868], Resibufogenin [CPD:C17058], Cinobufagin [CPD:C16931], Bufalin [CPD:C16922], Bufotalin [CPD:C16923], Cinobufotalin [CPD:C16932], Gamabufotalin [CPD:C16962], Telocinobufagin [CPD:C17072], Hellebrigenin [CPD:C16969], Bufadienolides [CPD:C16921], Cardenolides, Bufotenine [CPD:C08299], Bufotenidine [CPD:C13664], Epirenamine [CPD:C00788], Suberic acid [CPD:C08278], Arginine [CPD:C00062], Arenobufagin, phi-Bufarenogin, Cinobufaginol, Marinobufagin, Resibufagin, Serotonine, Bufothionine, Dehydrobufotenine, Bufotoxin, Cholesterol [CPD:C00187], 7alpha-Hydroxycholesterol [CPD:C03594], 7beta-Hydroxycholesterol, Ergosterol [CPD:C01694], Campesterol [CPD:C01789], Sitosterol [CPD:C01753]
SOURCE      Bufo bufo gargagrizans [TAX:30331], Bufo melanostictus [TAX:30335]
EFFICACY    Analgesic, Cardiotonic, Hemostatic
COMMENT     Bufonidae Bufo bufo gargagrizans or Bufo melanostictus poison glandular secretion
            Major component: Cinobufagin [CPD:C16931]
DBLINKS     PubChem: 47208401
///
ENTRY       D06751            Crude     Drug
NAME        Senna leaf (JP18);
            Powdered senna leaf (JP18);
            Senna (TN)
COMPONENT   Kaempferol [CPD:C05903], Rhein [CPD:C10401], Aloe-emodin [CPD:C10294], Chrysophanol [CPD:C10315], Sennoside A [CPD:C10404], Sennoside B [CPD:C13526], Sennoside C [CPD:C16797], Sennoside D [CPD:C16798], Sennoside G, Rhein-aloe-emodin-dianthrone glucoside, Aloe-emodin-dianthrone glucoside, Chrysophanol glycoside, Naphthalene derivative, Kaempferol glycoside
SOURCE      Cassia angustifolia, Cassia [TAX:53851]
REMARK      Therapeutic category: 5100
            Product: D06751<JP>
            Product (mixture): D08710<JP> D08711<JP>
EFFICACY    Laxative (cathartic)
COMMENT     Fabaceae (pea family) Senna leaf
            Major component: Sennoside [CPD:C10404 C13526 C16797 C16798]
DBLINKS     PubChem: 47208402
///
ENTRY       D06752            Crude     Drug
NAME        Atractylodes lancea rhizome (JP18);
            Powdered atractylodes lancea rhizome (JP18);
            Atractylodis lancea rhizome (TN)
COMPONENT   beta-Eudesmol [CPD:C09664], Hinesol [CPD:C16970], (-)-alpha-Bisabolol [CPD:C09621], beta-Selinene [CPD:C09723], Atractylodin [CPD:C16918], Atractylodinol [CPD:C17856], Acetylatractylodinol [CPD:C17857], Atractyloside A [CPD:C17858], Atractyloside B [CPD:C17859], Atractyloside C [CPD:C17860], Atractyloside D [CPD:C17861], Atractyloside E [CPD:C17862], Atractyloside F [CPD:C17863], Atractyloside G [CPD:C17864], Atractyloside H [CPD:C17865], Atractyloside I [CPD:C17866], Atractylons
SOURCE      Atractylodes lancea [TAX:69406], Atractylodes chinensis [TAX:69404]
REMARK      Therapeutic category: 5100
            Product: D06752<JP>
EFFICACY    Diuretic, Intestinal regulator, Stomachic
COMMENT     Asteraceae (daisy family) Atractylodes lancea rhizome
            Major component: Atractylodin [CPD:C16918]
DBLINKS     PubChem: 47208403
///
ENTRY       D06753            Crude     Drug
NAME        Mulberry bark (JP18);
            Mulberry bark (TN)
COMPONENT   Morusin [CPD:C10106], Kuwanone G [CPD:C10099], Kuwanone H [CPD:C10100], Mulberrofuran A [CPD:C08846], Mulberrofuran C [CPD:C08928], Mulberrofuran G [CPD:C08738], Cyclomorusin [CPD:C17867], Sanggenon A [CPD:C17869], Sanggenon B [CPD:C17870], Sanggenon C [CPD:C09834], Sanggenon D [CPD:C09835], Sanggenon E [CPD:C17871], alpha-Amyrin [CPD:C08615], beta-Amyrin [CPD:C08616], Moranolin [CPD:C16843], Morusinol [CPD:C17868], Betulinic acid [CPD:C08619], Sitosterol [CPD:C01753], Sitogluside [DR:D05848], Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Adenine [CPD:C00147], Betaine [CPD:C00719], Umbelliferone [CPD:C09315], Scopoletin [CPD:C01752], Triterpene, Kuwanone A-H
SOURCE      Morus alba [TAX:3498]
REMARK      Therapeutic category: 5100
            Product: D06753<JP>
EFFICACY    Hypoglycemic
COMMENT     Moraceae (mulberry family) Mulberry bark
            Major component: Morusin [CPD:C10106]
DBLINKS     PubChem: 47208404
///
ENTRY       D06754            Crude     Drug
NAME        Sappan wood (JP18)
COMPONENT   Calcium oxalate [CPD:C17478], Brazilin [CPD:C09920], alpha-Phellandrene [CPD:C09875], Ocimene [CPD:C09873]
SOURCE      Caesalpinia sappan [TAX:483143]
REMARK      Therapeutic category: 5100
            Product: D06754<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
COMMENT     Fabaceae (pea family) Sappan wood
            Major component: Brazilin [CPD:C09920]
DBLINKS     PubChem: 47208405
///
ENTRY       D06755            Crude     Drug
NAME        Perilla herb (JP18);
            Perilla herb (TN)
COMPONENT   Perillaldehyde [CPD:C02576], l-Limonene [CPD:C00521], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], 3-Octanol [CPD:C17144], 1-Octen-3-ol [CPD:C14272], Linalool [CPD:C03985], Caryophyllene [CPD:C09629], alpha-Farnesene [CPD:C09665], l-Perillylalcohol [CPD:C02452], Shisonin [CPD:C12096], Apigenin [CPD:C01477], Luteolin [CPD:C01514], (Caffeic acid [CPD:C01481] | Rosmarinic acid [CPD:C01850]), (Luteolin glycoside | Apigenin glycoside | 8-p-Menthe-7-ol | Cyanide glycoside)
SOURCE      Perilla frutescens [TAX:48386]
REMARK      Therapeutic category: 5100
            Product: D06755<JP>
EFFICACY    Antibacterial
COMMENT     Lamiaceae (mint family) Perilla herb
            Major component: Perillyl aldehyde [CPD:C02576]
DBLINKS     PubChem: 47208406
///
ENTRY       D06756            Crude     Drug
NAME        Rhubarb (JP18);
            Powdered rhubarb (JP18);
            Rhubarb (TN)
COMPONENT   Sennoside A [CPD:C10404], Sennoside B [CPD:C13526], (Sennoside C [CPD:C16797] | Sennoside D [CPD:C16798] | Sennoside E, F), Rhein [CPD:C10401], Aloe-emodin [CPD:C10294], Emodin [CPD:C10343], Physcion [CPD:C17045], Chrysophanol [CPD:C10315], Stilbene glycoside, Naphthalene glycoside, Chromones, Phenylbutanone glycoside, Rhatannin, Fatty acids, Rheinosides
SOURCE      Rheum palmatum [TAX:137221], Rheum tanguticum [TAX:137226], Rheum officinale [TAX:137220], Rheum coreanum [TAX:240185]
REMARK      Therapeutic category: 5100
            Product: D06756<JP>
            Product (mixture): D08711<JP>
EFFICACY    Laxative
COMMENT     Polygonaceae (buckwheat family) Rheum rhabarbarum rhizome
            Major component: Sennoside [CPD:C10404 C13526 C16797 C16798]
DBLINKS     PubChem: 47208407
///
ENTRY       D06757            Formula   Drug
NAME        Daiokanzoto extract (JP18);
            Daiokanzoto
COMPONENT   Rhubarb [DR:D06756], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06757<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 47208408
///
ENTRY       D06758            Crude     Drug
NAME        Jujube (JP18);
            Jujube (TN)
COMPONENT   Oleanolic acid [CPD:C17148], Betulinic acid [CPD:C08619], Alphitolic acid [CPD:C16912], p-Coumarate [CPD:C00811], Ursolic acid [CPD:C08988], Malic acid [CPD:C00711], Tartaric acid [CPD:C00898], Cyclic AMP [CPD:C00575], Cyclic GMP [CPD:C00942], D-Fructose [CPD:C00095 C10906], D-Glucose [CPD:C00031], Sucrose [CPD:C00089], (Zizyphusarabinan | Zizyphus saponin I-III), Maslinic acid, Alphitolic acid [CPD:C16912], Jujuboside A [CPD:C17831], Jujuboside B [CPD:C17832], Zizyboside I, II, Vomifoliol [CPD:C01760], Roseoside, Zizyvoside I, II, 6,8-Diglucosyl-2(S et R)-naringenin, Scopoletin [CPD:C01752], Rutin [CPD:C05625]
SOURCE      Ziziphus jujuba [TAX:326968]
REMARK      Therapeutic category: 5100
            Product: D06758<JP>
EFFICACY    Anticomplement
COMMENT     Rhamnaceae (buckthorn family) Jujube fruit
            Major component: Zizyphus saponin
DBLINKS     PubChem: 47208409
///
ENTRY       D06759            Crude     Drug
NAME        Alisma rhizome (JP18);
            Powdered alisma rhizome (JP18);
            Alisma rhizome (TN)
COMPONENT   Starch [CPD:C00369], Amino acid [CPD:C00045], Lecithin [CPD:C00157], Choline [CPD:C00114], Nupharidine [CPD:C17463], Alisol A [CPD:C17459], Alisol B [CPD:C17460], Alisol C [CPD:C17461], (Alismol [CPD:C17462] | Nupharamine [CPD:C17464] | Acetylcholine [CPD:C01996]), (Sesquiterpene | Saccharide | Pottasium salt), Vitamin
SOURCE      Alisma orientale [TAX:262913]
REMARK      Therapeutic category: 5100
            Product: D06759<JP>
EFFICACY    Diuretic
COMMENT     Alismataceae (water-plantain family) Thrumwort rhizome
            Major component: Alisol [CPD:C17459 C17460 C17461]
DBLINKS     PubChem: 47208410
///
ENTRY       D06760            Crude     Drug
NAME        Panax rhizome (JP18);
            Powdered panax rhizome (JP18);
            Japanase ginseng (TN)
COMPONENT   Chikusetsusaponin III [CPD:C17539], Chikusetsusaponin IV [CPD:C17540], Chikusetsusaponin V [CPD:C17543], Chikusetsusaponin Ia [CPD:C17544], Chikusetsusaponin Ib [CPD:C17545]
SOURCE      Panax japonicus [TAX:44685]
REMARK      Therapeutic category: 5100
            Product: D06760<JP>
EFFICACY    Analeptic, Expectorant, Stomachic
COMMENT     Araliaceae (ginseng family) Panax rhizome
            Major component: Chikusetsusaponin [CPD:C17539 C17540 C17543 C17544 C17545]
DBLINKS     PubChem: 47208411
///
ENTRY       D06761            Crude     Drug
NAME        Anemarrhena rhizome (JP18);
            Anemarrhera rhizome (TN)
COMPONENT   Timosaponin A-I [CPD:C17074], Timosaponin A-III [CPD:C17075], Neogitogenin [CPD:C17003], Mangiferin [CPD:C10077], Isomangiferin [CPD:C16979], Nicotinic acid [CPD:C00253], Pantothenic acid [CPD:C00864], Sarsasaponin
SOURCE      Anemarrhena asphodeloides [TAX:59045]
REMARK      Therapeutic category: 5100
            Product: D06761<JP>
EFFICACY    Antipyretic, Anti-ulcerative, Hypoglycemic
COMMENT     Agavaceae (agave family) Anemarrhena rhizome
            Major component: Timosaponin A-III [CPD:C17075]
DBLINKS     PubChem: 47208412
///
ENTRY       D06762            Crude     Drug
NAME        Uncaria hook (JP18);
            Uncaria hook extract (Non-JPS)
COMPONENT   Rhynchophylline [CPD:C09236], Isorhynchophylline [CPD:C16980], Hirsutine [CPD:C16972], Dihydrocorynantheine [CPD:C16953], Hirsuteine [CPD:C16971], Uncaric acid A [CPD:C17874], Uncaric acid B, Ursolic acid [CPD:C08988], Hyperin [CPD:C10073], Corynantheine [CPD:C17872], Corynoxeine, Isocorynoxeine, 18,19-Dehydrohirsutine
SOURCE      Uncaria rhynchophylla [TAX:43575], Uncaria sinensis, Uncaria macrophylla, Uncaria [TAX:43574]
REMARK      Therapeutic category: 5100
            Product: D06762<JP>
EFFICACY    Antihypertensive
COMMENT     Rubiaceae (madder family) Uncaria hook
            Major component: Rhyncophylline [CPD:C09236]
DBLINKS     PubChem: 47208413
///
ENTRY       D06763            Crude     Drug
NAME        Polyporus sclerotium (JP18);
            Powdered polyporus sclerotium (JP18);
            Chuling (TN)
COMPONENT   Ergosterol [CPD:C01694], Biotin [CPD:C00120], 2-Hydroxytetracosanoic acid [CPD:C17873], Ergosterol derivative, Alpha-hydroxyteracosanoic acid, Polysaccharide, Polyporusterone, Ergosta-4,6,8(14),22-tetraen-3-one, Glucan
SOURCE      Polyporus umbellatus [TAX:158314]
REMARK      Therapeutic category: 5100
            Product: D06763<JP>
EFFICACY    Diuretic
COMMENT     Polyporaceae (Polypore) Polyporus sclerotium
            Major component: Ergosterol [CPD:C01694]
DBLINKS     PubChem: 47208414
///
ENTRY       D06764            Crude     Drug
NAME        Citrus unshiu peel (JP18);
            Powdered citrus unshiu peel (Non-JPS);
            Citrus unshiu peel (TN)
COMPONENT   d-Limonene [CPD:C06078], Hesperidin [CPD:C09755], Synephrine [CPD:C04548], Pectin [CPD:C00714], Citric acid [CPD:C00158], Naringin [CPD:C09789], Nobiletin [CPD:C10112]
SOURCE      Citrus unshiu [TAX:55188]
REMARK      Therapeutic category: 5100
            Product: D06764<JP>
EFFICACY    Antitussive, Bitter stomachic
COMMENT     Rutaceae (rue family) Citrus unshiu peel
            Major component: Hesperidin [CPD:C09755]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208415
///
ENTRY       D06765            Crude     Drug
NAME        Gastrodia tuber (JP18);
            Tianma (TN)
COMPONENT   Vanillin [CPD:C00755], Vanillyl alcohol [CPD:C06317], Gastrodin [CPD:C16964], p-Hydroxybenzyl alcohol [CPD:C17467], p-Hydroxybenzaldehyde [CPD:C00633], Parishin B [CPD:C17465], Parishin C [CPD:C17466]
SOURCE      Gastrodia elata [TAX:91201]
REMARK      Therapeutic category: 5100
            Product: D06765<JP>
EFFICACY    Analgesic, Antispasmodic
COMMENT     Orchidaceae (orchid family) Gastrodia tuber
            Major component: Vanillyl alcohol [CPD:C06317]
DBLINKS     PubChem: 47208416
///
ENTRY       D06766            Crude     Drug
NAME        Asparagus tuber (JP18)
COMPONENT   Asparagine [CPD:C16438], beta-sitosterol [CPD:C01753], Methylprotodioscin [CPD:C17468], Pseudoprotodioscin [CPD:C17469], Asparasaponin I [CPD:C08917], Protodioscin [CPD:C08907], (Polysaccharide | Saponin)
SOURCE      Asparagus cochinchinensis [TAX:100514]
REMARK      Therapeutic category: 5100
            Product: D06766<JP>
EFFICACY    Analeptic
COMMENT     Asparagaceae (asparagus family) Asparagus Tuber
            Major component: Asparagine [CPD:C16438]
DBLINKS     PubChem: 47208417
///
ENTRY       D06767            Crude     Drug
NAME        Benincasa seed (JP18)
COMPONENT   Oleic acid [CPD:C00712], Linoleic acid [CPD:C01595], Adenine [CPD:C00147], Trigonelline [CPD:C01004], Linolenic acid [CPD:C06426 C06427]
SOURCE      Benincasa cerifera [TAX:102210]
REMARK      Therapeutic category: 5100
            Product: D06767<JP>
EFFICACY    Antiedemic
COMMENT     Cucurbitaceae (cucumber family) Benincasa seed
            Major component: Trigonelline [CPD:C01004]
DBLINKS     PubChem: 47208418
///
ENTRY       D06768            Crude     Drug
NAME        Japanese angelica root (JP18);
            Powdered japanese angelica root (JP18);
            Japanese angelica root (TN)
COMPONENT   Ligustilide [CPD:C16987], Butylidene phthalide [CPD:C16924], Butylphthalide [CPD:C17854], Sedanonic acid lactone [CPD:C17875], Safrole [CPD:C10490], Isosafrole [CPD:C10472], Bergaptene [CPD:C01557], p-Cymene [CPD:C06575], Falcarinol [CPD:C08450], Falcarindiol [CPD:C08449], Scopoletin [CPD:C01752], Umbelliferone [CPD:C09315], Vanillic acid [CPD:C06672], Choline [CPD:C00114], Polysaccharide, beta-carboline derivative, Senkyunolide E, F, H, I, Angeloylsenkyunolide F, Isopimpinellin [CPD:C02162], Xanthotoxin [CPD:C01864], Carvacrol [CPD:C09840], o-Valerophenone carboxylic acid, Falcarinolone, Tokinolide A, B, Levistolide A, Ferulate [CPD:C01494], Caffeate [CPD:C01197], Sitosterol [CPD:C01753], Nicotinate [CPD:C00253], Vitamin B12 [CPD:C05776], Folinic acid [CPD:C03479], Biotin [CPD:C00120]
SOURCE      Angelica acutiloba [TAX:55605], Angelica gigas [TAX:85712], Angelica sinensis [TAX:165353]
REMARK      Therapeutic category: 5100
            Product: D06768<JP>
EFFICACY    Analeptic, Analgesic, Blood replenishment, Sedative
COMMENT     Apiaceae (carrot family) Angelica root
            Major component: Ligustilide [CPD:C16987]
DBLINKS     PubChem: 47208419
///
ENTRY       D06769            Crude     Drug
NAME        Peach kernel (JP18);
            Powdered peach kernel (JP18);
            Peach kernel (TN)
COMPONENT   Amygdalin [CPD:C08325], 24-Methylenecycloartanol [CPD:C08830], delta7-Avenasterol [CPD:C15782], Prunasin [CPD:C00844], alpha1-Sitosterol [CPD:C17877], beta-Sitosterol [CPD:C01753], Campesterol [CPD:C01789], Emulsin, Fatty acid, Sterol derivative, Oleic acid [CPD:C00712], Hexadecanoic acid [CPD:C00249], Octadecanoic acid [CPD:C01530]
SOURCE      Prunus persica [TAX:3760]
REMARK      Therapeutic category: 5100
            Product: D06769<JP>
EFFICACY    Antibacterial, Anti-inflammatory
COMMENT     Rosaceae (rose family) Peach kernel
            Major component: Amygdalin [CPD:C08325]
DBLINKS     PubChem: 47208420
///
ENTRY       D06770            Crude     Drug
NAME        Eucommia bark (JP18)
COMPONENT   Eucommiol [CPD:C17878], Geniposidic acid [CPD:C11673], Aucubin [CPD:C09771], Pinoresinol [CPD:C10872], (-)-Pinoresinol glucoside [CPD:C17529], Geniposide [CPD:C09781], (Pinoresinole diglucoside | Eucominndol), Harpagide acetate, Ulmoside, Liridendrin
SOURCE      Eucommia ulmoides [TAX:4392]
REMARK      Therapeutic category: 5100
            Product: D06770<JP>
EFFICACY    Analeptic, Analgesic
COMMENT     Eucommiaceae (eucommia family) Eucommia bark (dried)
            Major component: Gutta-percha
DBLINKS     PubChem: 47208421
///
ENTRY       D06771            Crude     Drug
NAME        Picrasma wood (JP18);
            Powdered picrasma wood (JP18);
            Japanase quassia wood (TN)
COMPONENT   Quassin [CPD:C08778], Nigakilactone A [CPD:C17012], Nigakilactone B [CPD:C17013], Nigakilactone C [CPD:C17029], Nigakilactone D [CPD:C08778], Nigakilactone E [CPD:C17030], Nigakilactone F [CPD:C17031], Nigakilactone H [CPD:C17032], Nigakilactone K [CPD:C17033], Nigakilactone L [CPD:C17034], Nigakilactone M [CPD:C17035], Nigakilactone N [CPD:C17036], Picrasin A [CPD:C17049], Picrasin B [CPD:C17050], Picrasin C [CPD:C08776], Picrasin D [CPD:C17051], Picrasin E [CPD:C17052], Picrasin F [CPD:C17053], Picrasin G [CPD:C17054], (Nigakihemiacetal [CPD:C08772] | Methylnigakinone [CPD:C16996]), Nigakinone [CPD:C17879], 2,6-Dimetoxy-p-benzoquinone [CPD:C10331], Triterpenoid, Beta-carboline derivative
SOURCE      Picrasma quassioides [TAX:210334]
REMARK      Therapeutic category: 5100
            ATC code: P03AX04
            Product: D06771<JP>
            Product (mixture): D08708<JP> D08709<JP>
EFFICACY    Insecticide, Stomachic
COMMENT     Simaroubaceae (quassia family) Bitterwood xylem
            Major component: Quassin [CPD:C17012 C17013 C17029 C08778]
DBLINKS     PubChem: 47208422
///
ENTRY       D06772            Crude     Drug
NAME        Ginseng (JP18);
            Powdered ginseng (JP18);
            Ginseng (TN)
COMPONENT   Ginsenoside Re [CPD:C08944], Ginsenoside Rf [CPD:C08945], Sesquiterpene, Choline [CPD:C00114], (Nucleoside [CPD:C00801] | Oxalodiaminopropionic acid), Lignan, Pyroglutamic acid [CPD:C01879], Acetylene derivative
SOURCE      Panax ginseng [TAX:4054]
REMARK      Therapeutic category: 5100
            Product: D06772<JP>
EFFICACY    Analeptic, Stomachic
COMMENT     Araliaceae (ginseng family) Asian ginseng root
DBLINKS     PubChem: 47208423
///
ENTRY       D06773            Crude     Drug
NAME        Lonicera leaf and stem (JP18)
COMPONENT   Loganin [CPD:C01433], Lonicerin [CPD:C17557], Luteolin [CPD:C01514], Caffeate [CPD:C01197], Tannin
SOURCE      Lonicera japonica [TAX:105884]
REMARK      Therapeutic category: 5100
            Product: D06773<JP>
EFFICACY    Antidote, Anti-inflammatory
COMMENT     Caprifoliaceae (honeysuckle family) Lonicera leaf and stem
            Major component: Lonicerin [CPD:C17557]
DBLINKS     PubChem: 47208424
///
ENTRY       D06774            Crude     Drug
NAME        Fritillaria bulb (JP18);
            Powdered fritillaria bulb (Non-JPS)
COMPONENT   Peimine [CPD:C10830], Peiminine [CPD:C10808], Zhebeinine [CPD:C17881], Fritillarine [CPD:C10808], Peiminoside [CPD:C17882], (Fritilline | Verticilline), Apoverticine, Peimiphine, Peimidine, Peimitidine, Peiminoside, Fritimine
SOURCE      Fritillaria verticillata [TAX:59070]
REMARK      Therapeutic category: 5100
            Product: D06774<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Liliaceae (lily family) Fritillaria bulb
            Major component: Peimine [CPD:C10830]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208425
///
ENTRY       D06775            Crude     Drug
NAME        Ophiopogon tuber (JP18);
            Ophiopogonis tuber (TN)
COMPONENT   Ophiopogonin A [CPD:C17041], Ophiopogonin B [CPD:C17038], Ophiopogonin C [CPD:C17043], Ophiopogonin D [CPD:C17042], Oligosaccharide [CPD:C00930], Ophiopogonone A [CPD:C17471], Ophiopogonone B [CPD:C17472], Methylophiopogonone A [CPD:C17473], Methylophiopogonone B [CPD:C17474], Ophiopogonanone A [CPD:C17475], beta-Sitosterol [CPD:C01753], Stigmasterol [CPD:C05442], Sitogluside [DR:D05848], Borneol derivative, Mucilage, Homoisoflavonoid, Steroid Saponin, D-Glucose [CPD:C00031], D-Fructose [CPD:C00095], Sucrose [CPD:C00089], Sitosterol [CPD:C01753], Ophiopogonin B', C', D', Methylophiopogonanone A, B
SOURCE      Ophiopogon japonicus [TAX:100506], Ophiopogon ohwii, Ophiopogon [TAX:100502]
REMARK      Therapeutic category: 5100
            Product: D06775<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Ruscaceae (lily-of-the-valley family) Ophiopogon tuber
            Major component: Ophiopogonin [CPD:C17041 C17038 C17043 C17042]
DBLINKS     PubChem: 47208426
///
ENTRY       D06776            Crude     Drug
NAME        Honey (JP18);
            Honey, purified (NF);
            Honey (TN)
COMPONENT   Invert sugar [CPD:C10906 C00031], Sucrose [CPD:C00089], H2O [CPD:C00001], Formate [CPD:C00058], Citrate [CPD:C00158], Malate [CPD:C00711], Lactate [CPD:C01432], Nitrogenous, Ash, Protein, Pigment, Essential oil, Pollen, Enzyme, Mineral, B-complex vitamins, Acetylcholine [CPD:C01996]
SOURCE      Apis mellifera [TAX:7460]
REMARK      Therapeutic category: 7142 7143 7149
            Product: D06776<JP>
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     Apidae Honey
            Major component: Invert sugar [CPD:C10906 C00031]
DBLINKS     CAS: 8028-66-8
            PubChem: 47208427
///
ENTRY       D06777            Crude     Drug
NAME        Glehnia root (JP18);
            Glehniae radix (TN)
COMPONENT   Osthenol-7-O-beta-gentiobioside [CPD:C17476], Imperatorin [CPD:C09269], (Furanocoumarins | monoterpene glycosides)
SOURCE      Glehnia littoralis [TAX:48119]
REMARK      Therapeutic category: 5100
            Product: D06777<JP>
EFFICACY    Analgesic, Antipyretic
COMMENT     Apiaceae (carrot family) Glehnia root
            Major component: Imperatorin [CPD:C09269]
DBLINKS     PubChem: 47208428
///
ENTRY       D06778            Crude     Drug
NAME        Pinellia tuber (JP18);
            Pineliae tuber (TN)
COMPONENT   3,4-Dihydroxybenzaldehyde [CPD:C16700], L-Ephedrine [CPD:C01575], Arginine [CPD:C00062], beta-Sitosterol [CPD:C01753], Palmitic acid [CPD:C00249], Calcium oxalate [CPD:C17478], Amylose [CPD:C00718], Guanosine [CPD:C00387], Choline [CPD:C00114], L-Galacturonic acid calcium salt [CPD:C17388], D-Galacturonic acid calcium salt [CPD:C17477], Sitogluside [DR:D05848], Homogentisate [CPD:C00544], beta-Sitosteryl-beta-D-glucoside, Arabino galacturonan, Triterpenoid [CPD:C06085], D-Glucose [CPD:C00031], D-Glucuronate [CPD:C00191], Rhamnose [CPD:C00507 C01684]
SOURCE      Pinellia ternata [TAX:199225]
REMARK      Therapeutic category: 5100
            Product: D06778<JP>
EFFICACY    Anti-emetic, Antitussive, Expectorant, Sedative
COMMENT     Araceae (arum family) Pinellia tuber
            Major component: Homogentisic acid [CPD:C00544]
DBLINKS     PubChem: 47208429
///
ENTRY       D06779            Crude     Drug
NAME        Angelica dahurica root (JP18);
            Angelica dahuricae radix (TN)
COMPONENT   Byakangelicin [CPD:C09141], Byakangelicol [CPD:C16925], Imperatorin [CPD:C09269], Phellopterin [CPD:C17047], Oxypeucedanin [CPD:C09282], Xanthotoxin [CPD:C01864], Marmesin [CPD:C09276], Scopoletin [CPD:C01752], Anhydrobyakangelicin [CPD:C16914], Neobyakangelicol [CPD:C17126], alpha-Pinene [CPD:C09880], Comphene [CPD:C06076], beta-Pinene [CPD:C09882], Myrcene [CPD:C06074], alpha-Phellandrene [CPD:C09875], alpha-Phellandrene [CPD:C11391], delta3-Carene [CPD:C09839], alpha-Terpinene [CPD:C09898], Terpinolene [CPD:C06075], 4-Vinylguaiacol [CPD:C17883], Isoelemicin [CPD:C16975], beta-Elemicin [CPD:C10451], Caryophyllene [CPD:C09629], Ligustilide [CPD:C16987], Osthol [CPD:C09280], Isoimperatorin [CPD:C16976]
SOURCE      Angelica dahurica [TAX:48101]
REMARK      Therapeutic category: 5100
            Product: D06779<JP>
EFFICACY    Analgesic, Antidote, Antipyretic, Pus discharge
COMMENT     Angelica dahurica root
            Major component: Byakangelicol [CPD:C16925]
DBLINKS     PubChem: 47208430
///
ENTRY       D06780            Crude     Drug
NAME        Atractylodes rhizome (JP18);
            Powdered atractylodes rhizome (JP18);
            Atractyloides rhizoma (TN)
COMPONENT   Atractylon [CPD:C16919], Atractylenolide I [CPD:C17885], Atractylenolide II [CPD:C17886], Atractylenolide III [CPD:C17887], 3beta-Hydroxyatractylon [CPD:C17884], Acetaldehyde [CPD:C00084], Furfural [CPD:C14279], 5alpha,10beta-Selina-4(14),7(11)-dien-8-one, Diacetyl-atractylodiol, (4E,6E,12E)-Tetradecatriene-8,10-diyne-1,3-diol diacetate, Atractan A-C, (6E,12E)-Tetradecadiene-8,10-diyne-1,3-diol diacetate, 3beta-acetoxyatractylone
SOURCE      Atractylodes japonica [TAX:41486], Atractylodes ovata [TAX:69407], Atractylodes macrocephala [TAX:265785]
REMARK      Therapeutic category: 5100
            Product: D06780<JP>
EFFICACY    Anhidrotic, Diuretic, Intestinal regulator, Stomachic
COMMENT     Asteraceae (daisy family) Atractylodes rhizome
            Major component: Atractylone [CPD:C16919]
DBLINKS     PubChem: 47208431
///
ENTRY       D06781            Crude     Drug
NAME        Loquat leaf (JP18)
COMPONENT   (Eriojaposide A [CPD:C17888] | Eriojaposide B [CPD:C17889]), Ursolic acid [CPD:C08988], Euscaphic acid [CPD:C17890], Maslinic acid [CPD:C16939], Chlorogenic acid [CPD:C00852], Procyanidin [CPD:C17624 C17639 C17640], Amygdalin [CPD:C08325], Nerolidol [CPD:C09704]
SOURCE      Eriobotrya japonica [TAX:32224]
REMARK      Therapeutic category: 5100
            Product: D06781<JP>
EFFICACY    Anti-emetic, Anti-inflammatory
COMMENT     Rosaceae (rose family) Loquat leaf
            Major component: Nerolidol [CPD:C09704]
DBLINKS     PubChem: 47208432
///
ENTRY       D06782            Crude     Drug
NAME        Areca (JP18);
            Areca (TN)
COMPONENT   Arecoline [CPD:C10129], Arecaidine [CPD:C10128], Guvacine [CPD:C10149], Guvacoline [CPD:C16821], Isoguvacine [CPD:C13694], Steroid [CPD:C00377], Diosgenin [CPD:C08898], Cryptogenin [CPD:C17891], beta-Sitosterol [CPD:C01753], Tetradecanoic acid [CPD:C06424], Arecatannin A1 [CPD:C17894], Arecatannin A2 [CPD:C17893], Arecatannin A3 [CPD:C17895], Arecatannin B1 [CPD:C17892], Arecatannin B2 [CPD:C17896], Arecatannin C1 [CPD:C17897], Lauric acid [CPD:C02679], Myristic acid [CPD:C06424], Oleic Acid [CPD:C00712], Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Capric acid [CPD:C01571]
SOURCE      Areca catechu [TAX:184783]
REMARK      Therapeutic category: 5100
            Product: D06782<JP>
EFFICACY    Anthelmintic, Antihypertensive, Miotic
COMMENT     Arecaceae (palm family) Areca seed
            Major component: Arecoline [CPD:C10129]
DBLINKS     PubChem: 47208433
///
ENTRY       D06783            Crude     Drug
NAME        Poria sclerotium (JP18);
            Powdered poria sclerotium (JP18);
            Hoelen (TN)
COMPONENT   Eburicoic acid [CPD:C14495], Pachymic acid [CPD:C17044], Dehydroeburicoic acid [CPD:C16950], Pachyman [CPD:C01520], Ergosterol [CPD:C01694], 3beta-O-Acetyltumulosic acid, 3beta-O-Acetyldehydrotumulosic acid, Histidine [CPD:C00768], Lecithin [CPD:C00157], Adenine [CPD:C00147], Choline [CPD:C00114], Tumulosic acid, 3beta-Hydroxy-21-lanosta-7,9,(11),24-trienoic acid
SOURCE      Poria cocos [TAX:87299]
REMARK      Therapeutic category: 5100
            Product: D06783<JP>
EFFICACY    Diuretic
COMMENT     Polyporaceae (Polypore) Poria sclerotium
            Major component: Eburicoic acid [CPD:C14495]
DBLINKS     PubChem: 47208434
///
ENTRY       D06784            Crude     Drug
NAME        Processed aconite root (JP18);
            Powdered processed aconite root (JP18);
            Processed aconite root (fibrous root);
            Powdered processed aconite root (fibrous root)
COMPONENT   Aconitine [CPD:C06091], Jesaconitine [CPD:C08692], Hypaconitine [CPD:C08688], Mesaconitine [CPD:C08698], Ignavine [CPD:C17485], Songorine [CPD:C08707], (R,S)-Norcoclaurine [CPD:C06346], Coryneine [CPD:C17486], (Higenamine [CPD:C06346] | Pseudoaconitine [CPD:C08704]), Coryneine chloride
SOURCE      Aconitum carmichaeli [TAX:85363], Aconitum japonicum
REMARK      Therapeutic category: 5100 5900
            Product: D06784<JP>
EFFICACY    Analgesic, Cardiotonic, Diuretic
COMMENT     Ranunculaceae (buttercup family) Processed aconite root, fibrous root
            See [DR:D07152] (root)
            Major component: Aconitine [CPD:C06091]
DBLINKS     PubChem: 47208435
///
ENTRY       D06785            Crude     Drug
NAME        Sinomenium stem (JP18);
            Powdered sinomenium stem and rhizome (Non-JPS);
            Fangji (TN)
COMPONENT   (Sinomenine [CPD:C09643] | Isosinomenine [CPD:C17899]), Disinomenine [CPD:C16954], Sinactine [CPD:C17898], Tuduranine [CPD:C17077], Acutumine [CPD:C16910], Sinoacutine [CPD:C05179], Magnoflorine [CPD:C09581], Menisdaurilide [CPD:C17900], N-Demethyl-N-formyldehydronuciferine
SOURCE      Sinomenium acutum [TAX:152363]
REMARK      Therapeutic category: 5100
            Product: D06785<JP>
EFFICACY    Analgesic
COMMENT     Menispermaceae (moonseed family) Sinomenium stem and rhizome
            Major component: Sinomenine [CPD:C09643]
            Powdered product: Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 47208436
///
ENTRY       D06786            Crude     Drug
NAME        Imperata rhizome (JP18);
            Imperatae rhizoma (TN)
COMPONENT   Cylindrin [CPD:C17534], Arundoin [CPD:C16916], Fernenol [CPD:C16958], Simiarenol [CPD:C17901], Isoarborinol [CPD:C16973], Sucrose [CPD:C00089], Glucose [CPD:C00031], Fructose [CPD:C01496], Citrate [CPD:C00158], Malate [CPD:C00711], Fernenol [CPD:C16958], D-Xylose [CPD:C00181], Potassium salt
SOURCE      Imperata cylindrica [TAX:80369]
REMARK      Therapeutic category: 5100
            Product: D06786<JP>
EFFICACY    Anti-inflammatory, Diuretic, Hemostatic
COMMENT     Poaceae (grass family) Imperata rhizome
            Major component: Cylindrin [CPD:C17534]
DBLINKS     PubChem: 47208437
///
ENTRY       D06787            Crude     Drug
NAME        Saposhnikovia root (JP18);
            Fangfeng (TN)
COMPONENT   Fraxidin [CPD:C17479], Isofraxidin [CPD:C17480], Bergapten [CPD:C01557], (-)-Deltoin [CPD:C17482], Cimifugin [CPD:C09000], Hamaudol [CPD:C17483], sec-o-Glucosylhamaudol [CPD:C17484], , , (Polyacetylene compound | Essential oil | )
SOURCE      Saposhnikovia divaricata [TAX:203717]
REMARK      Therapeutic category: 5100
            Product: D06787<JP>
EFFICACY    Analgesic, Antipyretic
COMMENT     Apiaceae (carrot family) Saposhnikovia root
            Major component: Fraxidin [CPD:C17479]
DBLINKS     PubChem: 47208438
///
ENTRY       D06788            Crude     Drug
NAME        Moutan bark (JP18);
            Powdered moutan bark (JP18);
            Mudanpi (TN)
COMPONENT   Paeonol [CPD:C10712], Paeonolide [CPD:C10715], Paeonoside [CPD:C10717], Paeoniflorin [CPD:C09959], Oxypaeoniflorin derivative, Tannin, Oxypaeoniflorin, Benzoylpaeoniflorin, Benzoyloxypaeoniflorin, Benzoic acid [CPD:C00180], Campesterol [CPD:C01789], Sitosterol [CPD:C01753]
SOURCE      Paeonia suffruticosa [TAX:45171]
REMARK      Therapeutic category: 5100
            Product: D06788<JP>
EFFICACY    Antibacterial, Emmenagogue
COMMENT     Paeoniaceae (peony family) Moutan root bark
            Major component: Paeonol [CPD:C10712]
DBLINKS     PubChem: 47208439
///
ENTRY       D06789            Formula   Drug
NAME        Hochuekkito extract (JP18);
            Hochuekkito
COMPONENT   Ginseng [DR:D06772], Astragalus root [DR:D06687], Japanese angelica root [DR:D06768], Bupleurum root [DR:D06727], Jujube [DR:D06758], Citrus unshiu peel [DR:D06764], Glycyrrhiza [DR:D04365], Cimicifuga rhizome [DR:D06745], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06789<JP>
EFFICACY    Analeptic, Anhidrotic, Blood replenishment, Stomachic
INTERACTION  
DBLINKS     PubChem: 47208440
///
ENTRY       D06790            Crude     Drug
NAME        Oyster shell (JP18);
            Powdered oyster shell (JP18);
            Oyster shell (TN)
COMPONENT   Calcium carbonate [CPD:C08129], Scleroprotein, Calcium phosphate, Silicate
SOURCE      Ostreidae [TAX:6563]
REMARK      Therapeutic category: 5100
            Product: D06790<JP>
EFFICACY    Antacid, Diuretic, Sedative
COMMENT     Osteridae Oyster shell
            Major component: Calcium carbonate [CPD:C08129]
DBLINKS     PubChem: 47208441
///
ENTRY       D06791            Crude     Drug
NAME        Ephedra herb (JP18);
            Powdered ephedra herb (Non-JPS);
            Ephedrae Herba (TN)
COMPONENT   (-)-Ephedrine [CPD:C01575], (+)-Pseudoephedrine [CPD:C02765], Ephedroxane [CPD:C17902], (-)-Norephedrine [CPD:C16719], (-)-N-methylephedrine [DR:D08206], (+)-N-methylpseudoephedrine [CPD:C17903], (+)-Norpseudoephedrine [CPD:C08300], Flavonoid [CPD:C01579], Oxazolidine derivative, (+)-Catechin [CPD:C06562], (-)-Epicatechin [CPD:C09727], (-)-Epigallocatechin [CPD:C12136], Nonacosane [CPD:C08384], Nonacosan-10-ol [CPD:C08385], (-)-Gallocatechin, Tricosan-1-ol
SOURCE      Ephedra sinica [TAX:33152], Ephedra intermedia [TAX:173278]
REMARK      Therapeutic category: 5100
            Product: D06791<JP>
EFFICACY    Anti-inflammatory, Antipyretic, Antitussive, Expectorant, Sweating
COMMENT     Ephedraceae (ephedra family) Ephedra stem
            Major component: Ephedrine [CPD:C01575]
            Powdered product: Standards for non-pharmacopoeial crude drugs
INTERACTION  
DBLINKS     PubChem: 47208442
///
ENTRY       D06792            Crude     Drug
NAME        Digenea (JP18)
COMPONENT   alfa-Kainic acid [CPD:C12819], alpha-Allokainic acid [CPD:C17904], Peptide [CPD:C00012], Domoic acid [CPD:C13732], Arginine [CPD:C02385], Aspartic acid [CPD:C00049], Glycine [CPD:C00037], Glutamic acid [CPD:C00302], Saccharide, Mucus, Essential oil, Butyric acid [CPD:C00246], Citric acid [CPD:C00158], Formic acid [CPD:C00058], Lactic acid [CPD:C01432], Succinic acid [CPD:C00042], Tartaric acid [CPD:C00898], D-Glyceric acid [CPD:C00258], alpha-Mannoside, Isoleucine [CPD:C16434], Histidine [CPD:C00768], Leucine [CPD:C16439], Lysine [CPD:C16440], Phenylalanine [CPD:C02057], Valine [CPD:C16436], Proline-glutamic acid, Proline-hydroxyproline-lysine
SOURCE      Digenea simplex
REMARK      Therapeutic category: 5100
            Product: D06792<JP>
EFFICACY    Anthelmintic
COMMENT     Rhodomelaceae Digenea simplex algae
            Major component: Kainic acid [CPD:C12819]
DBLINKS     PubChem: 47208443
///
ENTRY       D06793            Crude     Drug
NAME        Hemp fruit (JP18)
COMPONENT   (Linoleic acid [CPD:C01595] | Palmitic acid [CPD:C00249]), Cannabisin A [CPD:C17905], Cannabisin B [CPD:C17906], Cannabisin C [CPD:C17907], Cannabisin D [CPD:C17908], Cannabisin E [CPD:C17909], Cannabisin F [CPD:C17910], Cannabisin G [CPD:C17911], Oleic acid [CPD:C00712], Linolenic acid [CPD:C06426 C06427], Inositol [CPD:C00137], Dextrin [CPD:C00721], N-Methylnicotinate [CPD:C01004], Choline [CPD:C00114], Lecithin [CPD:C00157], Citrate [CPD:C00158], Edestin
SOURCE      Cannabis sativa [TAX:3483]
REMARK      Therapeutic category: 5100
            Product: D06793<JP>
EFFICACY    Laxative (cathartic)
COMMENT     Cannabaceae (hop family) Hemp fruit
            Major component: Palmitic acid [CPD:C00249]
DBLINKS     PubChem: 47208444
///
ENTRY       D06794            Crude     Drug
NAME        Akebia stem (JP18);
            Akebiae caulis (TN)
COMPONENT   Hederagenin [CPD:C08953], Akeboside Stf [CPD:C17546], Akeboside Std [CPD:C17547], Akeboside Ste [CPD:C17548], Oleanolic acid [CPD:C17148], Potassium salt, Akeboside Sth, Akeboside Stj, Akeboside Stk, Ash
SOURCE      Akebia quinata [TAX:13331], Akebia trifoliata [TAX:155132]
REMARK      Therapeutic category: 5100
            Product: D06794<JP>
EFFICACY    Anti-inflammatory, Diuretic, Emmenagogue
COMMENT     Lardizabalaceae (lardizabala family) Akebia stem
            Major component: Akeboside [CPD:C17546 C17547 C17548]
DBLINKS     PubChem: 47208445
///
ENTRY       D06795            Crude     Drug
NAME        Saussurea root (JP18);
            Saussureae radix (TN)
COMPONENT   Costunolide [CPD:C09382], Alantolactone [CPD:C09289], Isoalantolactone [CPD:C09484], Isodehydrocostus lactone [CPD:C17913], Isozaluzanin C [CPD:C17912], (Dehydrocostuslactone [CPD:C09387] | alpha- ,beta-Cycrocostunolide), (8alpha-hydroxydehydrocostus lactone | 8alpha-propionyloxydehydrocostus lactone), Aplotaxene [CPD:C17535], alpha-Ionone [CPD:C12286], beta-Selinene [CPD:C09723], Costus lactone, Saussurea lactone, Dihydrocostunolide, Costol, Costic acid, 12-Methoxydihydrodehydrocostuslactone
SOURCE      Saussurea lappa [TAX:324593]
REMARK      Therapeutic category: 5100
            Product: D06795<JP>
EFFICACY    Stomachic
COMMENT     Asteraceae (daisy family) Saussurea root
            Major component: Aplotaxene [CPD:C17535]
DBLINKS     PubChem: 47208446
///
ENTRY       D06796            Crude     Drug
NAME        Bitter cardamon (JP18);
            Alpiniae fructus (TN)
COMPONENT   Nootkatone [CPD:C17914], beta-Pinene [CPD:C09882], p-Cymene [CPD:C06575], Terpinen-4-ol [CPD:C17073], alpha-Copaene [CPD:C09639], beta-Selinene [CPD:C09723], beta-Caryophyllene [CPD:C09629], alpha-Humulene [CPD:C09684], Nootkatol [CPD:C17915], 1,8-Cineole [CPD:C09844], Zingiberene [CPD:C09750], Yakuchinone A, B
SOURCE      Alpinia oxyphylla [TAX:125261]
REMARK      Therapeutic category: 5100
            Product: D06796<JP>
EFFICACY    Intestinal regulator, Stomachic
COMMENT     Zingiberaceae (ginger family) Alpinia oxyphylla fruit
            Major component: Cineole [CPD:C09844]
DBLINKS     PubChem: 47208447
///
ENTRY       D06797            Crude     Drug
NAME        Bear bile (JP18)
COMPONENT   Bile acid [CPD:C01558], Ursodeoxycholic acid [CPD:C07880], Chenodeoxycholic acid [CPD:C02528], Cholic acid [CPD:C00695], Tauroursodeoxycholic acid [CPD:C16868], Deoxycholic acid [CPD:C04483]
SOURCE      Ursus arctos [TAX:9644], Selenarctos thibetanus [TAX:9642]
EFFICACY    Antipyretic, Antispasmodic, Choleretic, Stomachic
COMMENT     Ursidae Ursus arctos bile (dried)
            Major component: Bile acid [CPD:C01558]
DBLINKS     PubChem: 47208448
///
ENTRY       D06798            Crude     Drug
NAME        Coix seed (JP18);
            Coix extract;
            Powdered coix seed (JP18);
            Coicis semen (TN)
COMPONENT   Starch [CPD:C00369], Coixinden A [CPD:C17916], Coixinden B [CPD:C17917], Coixenolide [CPD:C17566], Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Benzoxazinones, Polysaccharide, Protein
SOURCE      Coix lacryma-jobi [TAX:714458]
REMARK      Therapeutic category: 5100 5900
            Product: D06798<JP>
EFFICACY    Analeptic, Wart removal
COMMENT     Poaceae (grass family) Coicis semen
            Major component: Coixenolide [CPD:C17566]
DBLINKS     PubChem: 47208449
///
ENTRY       D06799            Crude     Drug
NAME        Longgu (JP18);
            Powdered longgu (JP18);
            Fossilized mammal bones (TN)
COMPONENT   Calcium carbonate [CPD:C08129], Hydroxyapatite, Silicon dioxide [DR:D06521], Calcium phosphate [CPD:C13556], Strontium [CPD:C13884], Zirconium, Rubidium [CPD:C17061], Potassium [CPD:C00238], Titanium, Aluminum, Organic acids
REMARK      Therapeutic category: 5100
            Product: D06799<JP>
EFFICACY    Central nervous system depressant
COMMENT     Fossilized mammal bones
            Major component: Calcium carbonate [CPD:C08129], Calcium biphosphate [CPD:C13556]
DBLINKS     PubChem: 47208450
///
ENTRY       D06800            Crude     Drug
NAME        Japanese gentian (JP18);
            Powdered japanese gentian (JP18);
            Gentianae scabrae radix (TN)
COMPONENT   Gentiopicroside [CPD:C09782], Scabraside [CPD:C17918], Rindoside [CPD:C17919], Trifluoroside, Swertiamarin [CPD:C09800], Gentianine [CPD:C06525], Gentisin [CPD:C10066], Gentisic acid [CPD:C00628]
SOURCE      Gentiana scabra [TAX:292393], Gentiana manshurica, Gentiana triflora [TAX:55190], Gentiana [TAX:21496]
REMARK      Therapeutic category: 5100
            Product: D06800<JP>
EFFICACY    Bitter stomachic
COMMENT     Gentianaceae (gentian family) Gentianae scabrae radix
            Major component: Gentiopicroside [CPD:C09782]
DBLINKS     PubChem: 47208451
///
ENTRY       D06801            Crude     Drug
NAME        Alpinia offcinarum rhizome (JP18)
COMPONENT   Kaempferide [CPD:C10098], Galangin [CPD:C10044], 1,8-Cineole [CPD:C09844], Pinene [CPD:C06077], Eugenol [CPD:C10453], Kaempferol [CPD:C05903], Diarylheptanoids, Methyl cinnamate [CPD:C06358], alpha-Cadinene [CPD:C16815], Galangol, Alpinin [CPD:C09331]
SOURCE      Alpinia officinarum [TAX:199623]
REMARK      Therapeutic category: 5100
            Product: D06801<JP>
EFFICACY    Analgesic, Stomachic
COMMENT     Zingiberaceae (ginger family) Alpinia Officinarum Rhizome
            Major component: Cineole [CPD:C09844]
DBLINKS     PubChem: 47208452
///
ENTRY       D06802            Formula   Drug
NAME        Ryokeijutsukanto extract (JP18);
            Ryokeijutsukanto
COMPONENT   Poria sclerotium [DR:D06783], Glycyrrhiza [DR:D04365], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232]), (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06802<JP>
EFFICACY    Analgesic, Antivertigo, Sedative
INTERACTION  
DBLINKS     PubChem: 47208453
///
ENTRY       D06803            Crude     Drug
NAME        Nelumbo seed (JP18)
COMPONENT   Calcium oxalate [CPD:C17478], Starch [CPD:C00369], Lotusine [CPD:C17567], Raffinose [CPD:C00492], Protein [CPD:C00017], Saccharide
SOURCE      Nelumbo nucifera [TAX:4432]
REMARK      Therapeutic category: 5100
            Product: D06803<JP>
EFFICACY    Analeptic, Sedative
COMMENT     Nelumbonaceae (lotus family) Nelumbo seed
            Major component: Lotusine [CPD:C17567]
            Nelumbonaceae (lotus family) Nelumbo mature fruit
DBLINKS     PubChem: 47208454
///
ENTRY       D06804            Crude     Drug
NAME        Rosin (JP18);
            Colofonium
COMPONENT   Abietic acid [CPD:C06087], Pimaric acid [CPD:C09159], Palustric acid [CPD:C12077], Dihydroabietic acid [CPD:C17920], Dehydroabietic acid [CPD:C12078]
SOURCE      Pinaceae [TAX:3318]
EFFICACY    Pharmaceutic aid (plaster base)
COMMENT     Pinaceae (pine family) Pinaceae sap
            Major component: Abietate [CPD:C06087]
DBLINKS     PubChem: 47208455
///
ENTRY       D06805            Crude     Drug
NAME        Scopolia rhizome (JP18);
            Scoolia (TN)
COMPONENT   Hyoscyamine [CPD:C02046], Atropine [CPD:C01479], Scopolamine [CPD:C01851], Scopoletin [CPD:C01752], Scopolin [CPD:C01527], Scopoloside I [CPD:C17921], Scopoloside II [CPD:C17922]
SOURCE      Scopolia japonica [TAX:221162], Scopolia carniolica [TAX:258457], Scopolia parviflora [TAX:258455]
REMARK      Therapeutic category: 5100
            Product: D06805<JP>
EFFICACY    Analgesic, Antispasmodic
COMMENT     Solanaceae (nightshade family) Scopolia rhizome
            Major component: Atropine [CPD:C01479]
DBLINKS     PubChem: 47208456
///
ENTRY       D06806                      Drug
NAME        Measles virus vaccine live (USP)
EFFICACY    Active immunization (measles)
COMMENT     Component of M-M-Vax (TN)
DBLINKS     PubChem: 47208457
///
ENTRY       D06808            Crude     Drug
NAME        Epimedium herb (JP18);
            Epimedium herb extract (Non-JPS)
COMPONENT   Icariin, Magnoflorine [CPD:C09581], Vitamin E [CPD:C02477], Demothoxyicariin, Epimidine, Icariresinol, des-O-Methylicariin
SOURCE      Epimedium pubescens [TAX:153729], Epimedium brevicornum [TAX:253618], Epimedium wushanense [TAX:253611], Epimedium sagittatum [TAX:253616], Epimedium koreanum [TAX:63351], Epimedium grandiflorum [TAX:244027], Epimedium sempervirens [TAX:253615]
EFFICACY    Analeptic
COMMENT     Berberidaceae (barberry family) Epimedium herbage
            Major component: Icariin [CPD:C17555]
DBLINKS     PubChem: 47208459
///
ENTRY       D06809            Crude     Drug
NAME        Uva ursi fluidextract (JP18)
COMPONENT   Arbutin [CPD:C06186], Methylarbutin [CPD:C17599], Hydroquinone [CPD:C00530], Gallic acid [CPD:C01424], Ellagic acid [CPD:C10788], Ursolic acid [CPD:C08988], Quercetin [CPD:C00389], Allantoin [CPD:C01551], Glucose [CPD:C00031], Fructose [CPD:C10906], Saccharose [CPD:C00089], Methylarbutin [CPD:C17599], 1-O,2-O,6-O-Trigalloyl-beta-D-glucose [CPD:C04360], Gallotannin [CPD:C17458], 1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose [CPD:C04516]
SOURCE      Arctostaphylos uva-ursi [TAX:84009]
EFFICACY    Antiseptic (urinary tract)
COMMENT     Ericaceae (heath family) Bearberry leaf
            Major component: Arbutin [CPD:C06186]
DBLINKS     PubChem: 47208460
///
ENTRY       D06810            Crude     Drug
NAME        Polygonatum rhizome (JP18)
COMPONENT   Starch [CPD:C00369], Sibiricoside A [CPD:C17536], Sibiricoside B [CPD:C17537], Cimigenol [CPD:C17538], Chikusetsusaponin III [CPD:C17539], (Nicotinate [CPD:C00253] | L-Aspartic acid [CPD:C00049]), (Alkaloid | Carbohydrate | Saponin), Falcatan, Polygonaquinone
SOURCE      Polygonatum falcatum, Polygonatum sibiricum [TAX:261423], Polygonatum kingianum, Polygonatum cyrtonema [TAX:195526], Polygonatum [TAX:16195]
EFFICACY    Analeptic
COMMENT     Ruscaceae (lily-of-the-valley family) Polygonatum Rhizome
            Major component: Sibiricoside [CPD:C17536 C17537]
DBLINKS     PubChem: 47208461
///
ENTRY       D06811            Crude     Drug
NAME        Glycyrrhiza extract (JP18);
            Crude glycyrrhiza extract (JP18)
COMPONENT   Glycyrrhizin [CPD:C02284], Glabric acid, Liquiritin [CPD:C16989], Liquiritigenin [CPD:C09762], Isoliquiritin [CPD:C16978], Isoliquiritigenin [CPD:C08650], Licoricidin [CPD:C16986], Glycyrol [CPD:C16968], Formononetin [CPD:C00858], Licoricone, Polyamine [CPD:C06702]
SOURCE      Glycyrrhiza uralensis [TAX:74613], Glycyrrhiza glabra [TAX:49827]
REMARK      Product (mixture): D08697<JP>
EFFICACY    Antitussive, Anti-ulcerative, Expectorant
COMMENT     Fabaceae (pea family) Glycyrrhiza root and stolon
            Major component: Glycyrrhizin [CPD:C02284]
INTERACTION  
DBLINKS     CAS: 68916-91-6
            PubChem: 47208462
///
ENTRY       D06812            Crude     Drug
NAME        Platycodon fluidextract (JP18)
COMPONENT   Polysaccharide [CPD:C00420], Polygalacin D [CPD:C17441], Platycodin A [CPD:C17443], Platycodin C [CPD:C17487], Platycodin D [CPD:C17410], Betulin [CPD:C08618], Inuline [CPD:C08659]
SOURCE      Platycodon grandiflorum [TAX:94286]
REMARK      Product (mixture): D08697<JP> D08698<JP>
EFFICACY    Expectorant
COMMENT     Campanulaceae (bellflower family) Platycodon root
            Major component: Platycodin [CPD:C17443 C17487 C17410]
DBLINKS     PubChem: 47208463
///
ENTRY       D06813            Crude     Drug
NAME        Dolichos seed (JP18)
COMPONENT   Protein [CPD:C00017], Fat, Carbohydrate, Mineral(Ca, P, Fe)
SOURCE      Dolichos lablab [TAX:35936]
EFFICACY    Antidote
COMMENT     Fabaceae (pea family) Dolichos seed
            Major component: Scopoletin [CPD:C01752]
DBLINKS     PubChem: 47208464
///
ENTRY       D06814            Mixture   Drug
NAME        Sodium bicarbonate and bitter tincture (JP18)
COMPONENT   Sodium bicarbonate [DR:D01203], Bitter tincture [DR:D04389]
EFFICACY    Antacid, Stomachic
DBLINKS     PubChem: 47208465
///
ENTRY       D06815            Crude     Drug
NAME        Eleutherococcus senticosus rhizome (JP18)
COMPONENT   Eleutheroside B [CPD:C01533], Eleutheroside A [CPD:C20785], Eleutheroside E [CPD:C20786], Calcium oxalate, Starch [CPD:C00369]
SOURCE      Eleutherococcus senticosus [TAX:82096]
EFFICACY    Analeptic
COMMENT     Araliaceae (ginseng family) Eleutherococcus senticosus rhizome
            Major component: Eleutheroside [CPD:C01533 C20785 C20786]
DBLINKS     PubChem: 47208466
///
ENTRY       D06816            Mixture   Drug
NAME        Arsenical paste (JP18)
COMPONENT   Arsenic trioxide [DR:D02106], Procaine hydrochloride [DR:D00740], Hydrophilic ointment [DR:D05237], Clove oil [DR:D06823], Medicinal carbon [DR:D03251]
EFFICACY    Dental pulp devitalization agent
DBLINKS     PubChem: 47208467
///
ENTRY       D06820            Crude     Drug
NAME        Exsiccated gypsum (JP18)
COMPONENT   Calcium sulfate hemihydrate [CPD:C17258]
REMARK      Therapeutic category: 5100
            Product: D06820<JP>
EFFICACY    Anti-inflammatory (topical), Prosthetic aid
COMMENT     Natural calcium sulfate (heated at 110~120 degrees)
            Major component: Calcium sulfate hemihydrate [CPD:C17258]
DBLINKS     PubChem: 47208471
///
ENTRY       D06823            Crude     Drug
NAME        Clove oil (JP18/NF)
COMPONENT   Eugenol [CPD:C10453], Acetyleugenol [CPD:C14567], Chavicol [CPD:C16930], alpha-Caryophyllene, beta-Caryophyllene [CPD:C09629], Humulene [CPD:C09684], Stigmasterol [CPD:C05442], Sitosterol [CPD:C01753], Campesterol glucoside, Eugenoside I, II, Eugeniin [CPD:C10224], 1-Desgalloyleugeniin [CPD:C10241], 2-Desgalloyleugeniin, Higenamine [CPD:C06346], Rhamnetin [CPD:C10176], Kaempferol [CPD:C05903], Oleanolic acid [CPD:C17148], Tannin, wax
SOURCE      Syzygium aromaticum [TAX:219868]
REMARK      Product (mixture): D04861<JP> D04873<JP>
EFFICACY    Analgesic, Anesthetic (local), Antiviral
COMMENT     Myrtaceae (myrtle family) Clove essential oil
            Major component: Eugeniin [CPD:C10224]
            Component of Palpack V (TN), Surgicalpack N (TN)
DBLINKS     CAS: 8000-34-8
            PubChem: 47208473
///
ENTRY       D06826            Crude     Drug
NAME        Ipecac syrup (JP18);
            Ipecac syrup (TN)
COMPONENT   Emetine [CPD:C09421], Cephaeline [CPD:C09390], Psychotrine [CPD:C09612], o-Methylpsychotrine [CPD:C17411], Ipecamine, Hydroipecamine, Emetamine [CPD:C09420], Protoemetine [CPD:C11816]
SOURCE      Cephaelis ipecacuanha, Cephaelis acuminata [TAX:189135]
EFFICACY    Emetic
COMMENT     Rubiaceae (madder family) Cephaelis root
            Major component: Emetine [CPD:C09421]
DBLINKS     CAS: 8012-96-2
            PubChem: 47208476
///
ENTRY       D06873            Crude     Drug
NAME        Nux vomica extract (JP18);
            Strychnos extract (TN)
COMPONENT   Strychnine [CPD:C06522], Brucine [CPD:C09084], Vomicine [CPD:C09255], Loganin [CPD:C01433]
SOURCE      Strychnos nux-vomica [TAX:28545]
REMARK      Therapeutic category: 2333 2337
            Product: D06873<JP>
EFFICACY    Gastric secretion accelerator
COMMENT     Loganiaceae (logania family) Nux vomica seed
            Major component: Strychnine [CPD:C06522]
DBLINKS     PubChem: 47208523
///
ENTRY       D06876                      Drug
NAME        Hydrocortisone aceponate (INN);
            Efficort (TN)
FORMULA     C26H36O7
EXACT_MASS  460.2461
MOL_WEIGHT  460.5598
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07AC16 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 74050-20-7
            PubChem: 49661776
            LigandBox: D06876
ATOM        33
            1   C1y C    28.7000  -19.1100
            2   C1y C    27.5100  -19.8100
            3   C1z C    28.7000  -17.7800
            4   C1x C    31.0100  -19.1100
            5   C1y C    26.3200  -19.1100
            6   C1x C    27.5100  -21.1400
            7   C1z C    29.8900  -17.0800
            8   C1x C    27.5100  -17.0800
            9   C1a C    28.7000  -16.3800
            10  C1x C    31.0100  -17.7800
            11  C1z C    25.1300  -19.8100
            12  C1y C    26.3200  -17.7800
            13  C1x C    26.3200  -21.8400
            14  C5a C    29.8900  -15.6800
            15  C2y C    25.1300  -21.1400
            16  C1x C    23.9400  -19.1100
            17  C1a C    25.1300  -18.4100
            18  O1a O    25.1300  -17.0800
            19  C1b C    31.0800  -14.9800
            20  O5a O    28.7000  -14.9800
            21  C2x C    23.9400  -21.8400
            22  C1x C    22.7500  -19.8100
            23  C5x C    22.7500  -21.1400
            24  O5x O    21.5600  -21.8400
            25  O7a O    31.2200  -16.7300
            26  C7a C    32.3477  -17.5596
            27  O6a O    32.3452  -18.9700
            28  C1b C    33.5872  -16.9341
            29  C1a C    34.7700  -17.7088
            30  O7a O    31.0686  -13.5800
            31  C7a C    32.2837  -12.8652
            32  C1a C    33.4977  -13.5529
            33  O6a O    32.2723  -11.4800
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   16  22 1
            22   21  23 1
            23   23  24 2
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   22  23 1
            28    7  25 1 #Down
            29   25  26 1
            30   26  27 2
            31   26  28 1
            32   28  29 1
            33   19  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D06877                      Drug
NAME        Oxyphenonium bromide (INN);
            Antrenyl (TN)
FORMULA     C21H34NO3. Br
EXACT_MASS  427.1722
MOL_WEIGHT  428.4036
REMARK      ATC code: A03AB03
EFFICACY    Antispasmodic, Anti-ulcerative, Parasympatholytic
TARGET      CHRM1 [HSA:1128] [KO:K04129]
DBLINKS     CAS: 50-10-2
            PubChem: 49661777
            LigandBox: D06877
            NIKKAJI: J231.454A
ATOM        26
            1   C1x C    29.4749  -21.9929
            2   C1x C    29.4749  -23.3938
            3   C1x C    28.2841  -24.0943
            4   C1x C    27.0233  -23.3938
            5   C1y C    27.0233  -21.9929
            6   C1x C    28.2841  -21.2924
            7   C1d C    25.8325  -21.2924
            8   C8y C    24.6417  -21.9929
            9   C8x C    24.6417  -23.3938
            10  C8x C    23.3808  -24.0943
            11  C8x C    22.1901  -23.3938
            12  C8x C    22.1901  -21.9929
            13  C8x C    23.3808  -21.2924
            14  C7a C    25.8325  -19.8915
            15  O7a O    27.0233  -19.1910
            16  C1b C    27.0233  -17.7900
            17  O6a O    24.6417  -19.1910
            18  O1a O    24.6417  -20.5919
            19  C1b C    28.2365  -17.0896
            20  N1d N    29.4603  -17.7965 #+
            21  C1b C    29.4598  -19.1697
            22  C1b C    29.4608  -16.3713
            23  C1a C    30.8524  -17.7647
            24  C1a C    30.6671  -15.6754
            25  C1a C    30.6822  -19.8385
            26  X   Br   33.5116  -17.7807 #-
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
            19    7  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   20  23 1
            25   22  24 1
            26   21  25 1
///
ENTRY       D06878                      Drug
NAME        Diphemanil metilsulfate (INN);
            Diphemanil methylsulfate;
            Prantal (TN)
FORMULA     C20H24N. CH3SO4
EXACT_MASS  389.1661
MOL_WEIGHT  389.5084
REMARK      ATC code: A03AB15
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM3 [HSA:1131] [KO:K04131]
DBLINKS     CAS: 62-97-5
            PubChem: 49661778
            ChEBI: 59782
            LigandBox: D06878
            NIKKAJI: J388.814B
ATOM        27
            1   S4a S    24.4300  -17.6400
            2   O2a O    23.1000  -17.6400
            3   O1d O    24.4300  -18.9000
            4   O1d O    24.4300  -16.0300
            5   O1d O    25.8300  -17.6400 #-
            6   C1a C    22.4000  -16.5200
            7   C8x C    12.6700  -19.4600
            8   C8x C    12.6700  -20.8600
            9   C8x C    13.8824  -21.5600
            10  C8x C    15.0949  -20.8600
            11  C8y C    15.0949  -19.4600
            12  C8x C    13.8824  -18.7600
            13  C2c C    16.3260  -18.7490
            14  C8y C    17.5312  -19.4447
            15  C8x C    17.5316  -20.8596
            16  C8x C    18.7442  -21.5593
            17  C8x C    19.9565  -20.8589
            18  C8x C    19.9560  -19.4439
            19  C8x C    18.7434  -18.7443
            20  C2y C    16.3257  -17.3601
            21  C1x C    17.5262  -16.6666
            22  C1x C    17.5259  -15.2666
            23  N2y N    16.3133  -14.5669 #+
            24  C1x C    15.1128  -15.2604
            25  C1x C    15.1131  -16.6604
            26  C1a C    15.5878  -13.3606
            27  C1a C    17.1640  -13.4506
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   14  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   23  26 1
            28   23  27 1
///
ENTRY       D06879                      Drug
NAME        Streptokinase (INN);
            Streptase (TN)
SOURCE      Streptococcus [TAX:1301]
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
REMARK      ATC code: B01AD01
EFFICACY    Thrombolytic, Plasminogen activator
COMMENT     See streptokinase A [KO:K14745]
            changing plasminogen into plasmine (activator of fibrinolysis)
INTERACTION  
DBLINKS     CAS: 9002-01-1
            PubChem: 49661779
///
ENTRY       D06880                      Drug
NAME        Lepirudin (INN);
            Refludan (TN)
FORMULA     C287H440N80O111S6
EXACT_MASS  6974.9569
MOL_WEIGHT  6979.4239
SEQUENCE    Leu Thr Tyr Thr Asp Cys Thr Glu Ser Gly Gln Asn Leu Cys Leu Cys
            Glu Gly Ser Asn Val Cys Gly Gln Gly Asn Lys Cys Ile Leu Gly Ser
            Asp Gly Glu Lys Asn Gln Cys Val Thr Gly Glu Gly Thr Pro Lys Pro
            Gln Ser His Asn Asp Gly Asp Phe Glu Glu Ile Pro Glu Glu Tyr Leu
            Gln (Disulfide bridge: 6-14, 16-28, 22-39)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
REMARK      ATC code: B01AE02
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Peptide
            Hirudin derivative
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 138068-37-8
            PubChem: 49661780
            ChEBI: 142437
///
ENTRY       D06881                      Drug
NAME        Acetyldigitoxin (INN);
            Acylanid (TN)
FORMULA     C43H66O14
EXACT_MASS  806.4453
MOL_WEIGHT  806.9757
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
REMARK      Same as: C22191
            ATC code: C01AA01
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 1111-39-3
            PubChem: 49661781
            ChEBI: 53773
            LigandBox: D06881
            NIKKAJI: J217.225I
ATOM        57
            1   C1y C    10.4830  -19.0221
            2   O2x O    10.4824  -17.6204
            3   C1y C     9.2823  -16.9282
            4   C1y C     8.0828  -17.6214
            5   C1y C     8.0833  -19.0231
            6   C1x C     9.2834  -19.7154
            7   C1y C    15.2675  -17.6114
            8   C1x C    14.0917  -16.9326
            9   C1y C    12.8919  -17.6255
            10  C1y C    12.8919  -19.0109
            11  C1y C    14.0677  -19.6897
            12  O2x O    15.2676  -18.9969
            13  C1y C    20.0464  -19.0156
            14  O2x O    20.0464  -17.6203
            15  C1y C    18.8465  -16.9276
            16  C1y C    17.6467  -17.6204
            17  C1y C    17.6467  -19.0157
            18  C1x C    18.8466  -19.7084
            19  C1x C    26.0319  -15.5419
            20  C1y C    26.0319  -16.9273
            21  C1y C    27.2318  -17.6200
            22  C1z C    28.4317  -16.9273
            23  C1z C    28.4317  -15.5419
            24  C1x C    27.2318  -14.8492
            25  C1x C    30.8313  -16.9273
            26  C1x C    30.8313  -15.5419
            27  C1y C    29.6315  -14.8492
            28  C1z C    24.8321  -17.6200
            29  C1y C    24.8321  -19.0055
            30  C1x C    26.0319  -19.6982
            31  C1x C    27.2318  -19.0055
            32  C1x C    23.6322  -16.9273
            33  C1x C    22.4324  -17.6200
            34  C1y C    22.4324  -19.0055
            35  C1x C    23.6322  -19.6982
            36  C2y C    29.6315  -13.4637
            37  C2x C    31.0195  -13.4390
            38  C7x C    31.4261  -12.1123
            39  O7x O    30.2900  -11.3155
            40  C1x C    29.1812  -12.1498
            41  O6a O    32.7550  -11.6562
            42  C1a C    28.4317  -14.1566
            43  O1a O    28.4265  -18.3122
            44  C1a C    24.8321  -16.2347
            45  O2a O    21.2305  -19.6994
            46  C1a C    18.8464  -15.5420
            47  O1a O    16.4537  -19.7046
            48  O2a O    16.4491  -16.9290
            49  C1a C    14.0679  -21.0836
            50  O2a O    11.6782  -19.7120
            51  O1a O    11.6732  -16.9219
            52  C1a C     9.2818  -15.5420
            53  O1a O     6.8876  -16.9319
            54  O7a O     6.8964  -19.7088
            55  C7a C     5.7039  -19.0207
            56  O6a O     4.5340  -19.6967
            57  C1a C     5.7032  -17.6204
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   22  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
            29   20  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   21  31 1
            34   28  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   29  35 1
            39   27  36 1 #Up
            40   36  37 2
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   36  40 1
            45   38  41 2
            46   23  42 1 #Up
            47   22  43 1 #Up
            48   28  44 1 #Up
            49   34  45 1 #Up
            50   13  45 1 #Up
            51   15  46 1 #Up
            52   17  47 1 #Down
            53   16  48 1 #Down
            54    7  48 1 #Down
            55   11  49 1 #Down
            56   10  50 1 #Up
            57    9  51 1 #Up
            58    1  50 1 #Up
            59    3  52 1 #Up
            60    4  53 1 #Down
            61    5  54 1 #Down
            62   54  55 1
            63   55  56 2
            64   55  57 1
///
ENTRY       D06882                      Drug
NAME        Sodium tetradecyl sulfate (INN);
            Sotradecol (TN)
FORMULA     C14H29O4S. Na
EXACT_MASS  316.1684
MOL_WEIGHT  316.4324
REMARK      ATC code: C05BB04
            Product: D06882<US>
EFFICACY    Antivaricose, Sclerosing agent (varicosed vein)
COMMENT     Treatment of small uncomplicated varicose veins
DBLINKS     CAS: 139-88-8
            PubChem: 49661782
            ChEBI: 75273
            LigandBox: D06882
            NIKKAJI: J184.420B
ATOM        20
            1   C1c C    22.0500  -21.2800
            2   O2a O    23.2624  -21.9800
            3   C1b C    20.8376  -21.9800
            4   C1b C    19.6421  -21.2896
            5   C1c C    18.4547  -21.9751
            6   C1b C    17.2635  -21.2871
            7   C1b C    16.0740  -21.9738
            8   C1b C    14.8839  -21.2865
            9   C1a C    13.6938  -21.9735
            10  C1b C    18.4545  -23.3798
            11  C1a C    17.2612  -24.0688
            12  C1b C    22.0500  -19.8800
            13  C1c C    23.2624  -19.1800
            14  C1a C    24.4579  -19.8704
            15  C1a C    23.2625  -17.7802
            16  S4a S    23.2625  -23.3798
            17  O1d O    23.2625  -24.7798
            18  O1d O    24.6400  -23.3798 #-
            19  O1d O    21.8400  -23.3799
            20  Z   Na   26.2500  -23.4500 #+
BOND        18
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5  10 1
            10   10  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15    2  16 1
            16   16  17 2
            17   16  18 1
            18   16  19 2
///
ENTRY       D06883                      Drug
NAME        Sertaconazole (INN)
FORMULA     C20H15Cl3N2OS
EXACT_MASS  435.9971
MOL_WEIGHT  437.7699
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC14 G01AF19
            Chemical structure group: DG00370
            Product (DG00370): D08510<US>
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 99592-32-2
            PubChem: 49661783
            ChEBI: 82866
            LigandBox: D06883
            NIKKAJI: J369.930G
ATOM        27
            1   C8y C     8.6800   -7.5600
            2   C8x C     8.6800   -8.9600
            3   C8y C     9.8924   -9.6600
            4   C8y C    11.1049   -8.9600
            5   C8x C    11.1049   -7.5600
            6   C8x C     9.8924   -6.8600
            7   X   Cl    7.4676   -6.8600
            8   X   Cl    9.8924  -11.0598
            9   C1c C    12.3360   -9.6710
            10  O2a O    13.5412   -8.9753
            11  C1b C    14.7235   -9.6581
            12  C1b C    12.3357  -11.0599
            13  N4y N    13.5362  -11.7534
            14  C8x C    13.9436  -13.0912
            15  N5x N    15.3469  -13.1170
            16  C8x C    15.8052  -11.7903
            17  C8x C    14.6851  -10.9446
            18  C8y C    15.9175   -8.9688
            19  C8y C    17.0349   -9.7657
            20  C8y C    18.1339   -8.9455
            21  S2x S    17.6934   -7.6468
            22  C8x C    16.3222   -7.6644
            23  C8x C    17.1013  -10.9898
            24  C8x C    18.3086  -11.6986
            25  C8x C    19.5012  -11.0216
            26  C8y C    19.5113   -9.6216
            27  X   Cl   20.7300   -8.8689
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   13  17 1
            19   11  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25   19  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   20  26 2
            30   26  27 1
///
ENTRY       D06884                      Drug
NAME        Lymecycline (INN)
FORMULA     C29H38N4O10
EXACT_MASS  602.2588
MOL_WEIGHT  602.6328
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA04
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 992-21-2
            PubChem: 49661784
            ChEBI: 59040
            LigandBox: D06884
            NIKKAJI: J51.487J
ATOM        43
            1   C8x C    12.4600  -24.2200
            2   C8x C    12.4600  -25.6200
            3   C8y C    13.6724  -26.3200
            4   C8y C    14.8849  -25.6200
            5   C8y C    14.8849  -24.2200
            6   C8x C    13.6724  -23.5200
            7   C5x C    16.0973  -26.3200
            8   C2y C    17.3097  -25.6200
            9   C1y C    17.3097  -24.2200
            10  C1z C    16.0973  -23.5200
            11  C2y C    18.5222  -26.3200
            12  C1z C    19.7346  -25.6200
            13  C1y C    19.7346  -24.2200
            14  C1x C    18.5222  -23.5200
            15  C5x C    20.9470  -26.3200
            16  C2y C    22.1595  -25.6200
            17  C2y C    22.1595  -24.2200
            18  C1y C    20.9470  -23.5200
            19  O1a O    13.6724  -27.7198
            20  O5x O    16.0973  -27.7200
            21  O1a O    18.5222  -27.7197
            22  O5x O    20.9470  -27.7199
            23  O1a O    23.3946  -23.5066
            24  C5a C    23.3946  -26.3334
            25  N1b N    24.6019  -25.6366
            26  O5a O    23.3942  -27.7199
            27  C1b C    25.7831  -26.3189
            28  N1b N    26.9777  -25.6292
            29  C1b C    28.1653  -26.3151
            30  C1b C    29.3566  -25.6273
            31  C1b C    30.5458  -26.3141
            32  C1b C    31.7364  -25.6268
            33  C1c C    32.9260  -26.3139
            34  N1a N    34.1163  -25.6267
            35  C6a C    32.9259  -27.7198
            36  O6a O    31.6941  -28.4312
            37  O6a O    34.1189  -28.4087
            38  C1a C    16.0973  -22.1200
            39  O1a O    14.8869  -22.8212
            40  N1c N    20.9470  -22.1201
            41  C1a C    19.7218  -21.4126
            42  C1a C    22.1467  -21.4274
            43  O1a O    19.7346  -27.0200
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23    7  20 2
            24   11  21 1
            25   15  22 2
            26   17  23 1
            27   16  24 1
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 1 #Down
            39   35  36 2
            40   35  37 1
            41   10  38 1 #Down
            42   10  39 1 #Up
            43   18  40 1 #Down
            44   40  41 1
            45   40  42 1
            46   12  43 1 #Down
///
ENTRY       D06885                      Drug
NAME        Clomocycline (INN)
FORMULA     C23H25ClN2O9
EXACT_MASS  508.1249
MOL_WEIGHT  508.9056
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA11
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1181-54-0
            PubChem: 49661785
            ChEBI: 59589
            LigandBox: D06885
            NIKKAJI: J7.301F
ATOM        35
            1   C8x C     5.2500  -23.1000
            2   C8x C     5.2500  -24.5000
            3   C8y C     6.4624  -25.2000
            4   C8y C     7.6749  -24.5000
            5   C8y C     7.6749  -23.1000
            6   C8y C     6.4624  -22.4000
            7   C5x C     8.8873  -25.2000
            8   C2y C    10.0997  -24.5000
            9   C1y C    10.0997  -23.1000
            10  C1z C     8.8873  -22.4000
            11  C2y C    11.3122  -25.2000
            12  C1z C    12.5246  -24.5000
            13  C1y C    12.5246  -23.1000
            14  C1x C    11.3122  -22.4000
            15  C5x C    13.7370  -25.2000
            16  C2y C    14.9495  -24.5000
            17  C2y C    14.9495  -23.1000
            18  C1y C    13.7370  -22.4000
            19  X   Cl    6.4624  -21.0002
            20  O1a O     6.4624  -26.5998
            21  O5x O     8.8873  -26.6000
            22  O1a O    11.3122  -26.5997
            23  O5x O    13.7370  -26.5999
            24  C5a C    16.1846  -25.2134
            25  N1b N    17.3919  -24.5166
            26  C1b C    18.5731  -25.1989
            27  O1a O    19.7677  -24.5092
            28  O5a O    16.1842  -26.5999
            29  O1a O    16.1846  -22.3866
            30  C1a C     8.8873  -21.0000
            31  O1a O     7.6769  -21.7012
            32  N1c N    13.7370  -21.0001
            33  C1a C    12.5118  -20.2926
            34  C1a C    14.9367  -20.3074
            35  O1a O    12.5246  -25.9000
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   24  28 2
            32   17  29 1
            33   10  30 1 #Down
            34   10  31 1 #Up
            35   18  32 1 #Down
            36   32  33 1
            37   32  34 1
            38   12  35 1 #Down
///
ENTRY       D06886                      Drug
NAME        Natalizumab (USAN/INN);
            Natalizumab (genetical recombination) (JAN);
            Tysabri (TN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGFNIK DTYIHWVRQA PGQRLEWMGR IDPANGYTKY
            DPKFQGRVTI TADTSASTAY MELSSLRSED TAVYYCAREG YYGNYGVYAM DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP SCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNHYT QKSLSLSLGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKTSQDIN KYMAWYQQTP GKAPRLLIHY TSALQPGIPS
            RFSGSGSGRD YTFTISSLQP EDIATYYCLQ YDNLWTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H137-L213, H150-H206, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'137-L'213, H'150-H'206, H'264-H'324, H'370-H'428, L23-L-88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
REMARK      Therapeutic category: 1190
            ATC code: L04AA23
            Product: D06886<JP/US>
EFFICACY    Immunosuppressant, Anti-integrin alpha 4 antibody
  DISEASE   Multiple sclerosis [DS:H01490]
            Crohn's disease [DS:H00286]
COMMENT     Monoclonal antibody
TARGET      ITGA4 (CD49D) [HSA:3676] [KO:K06483]
INTERACTION  
DBLINKS     CAS: 189261-10-7
            PubChem: 49661786
            NIKKAJI: J2.128.102F
///
ENTRY       D06887                      Drug
NAME        Talbutal (INN);
            Lotusate (TN)
FORMULA     C11H16N2O3
EXACT_MASS  224.1161
MOL_WEIGHT  224.2563
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA07
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 115-44-6
            PubChem: 49661787
            LigandBox: D06887
            NIKKAJI: J47.150J
ATOM        16
            1   C1z C    14.2100  -17.7100
            2   C5x C    14.2100  -19.1100
            3   C5x C    13.0200  -17.0100
            4   C1c C    15.6100  -17.7100
            5   C1b C    14.2100  -16.3100
            6   N1x N    13.0200  -19.8100
            7   O5x O    15.4000  -19.8100
            8   N1x N    11.7600  -17.7100
            9   O5x O    13.0200  -15.6100
            10  C1b C    16.3100  -16.4500
            11  C1a C    16.3100  -18.9000
            12  C2b C    15.4000  -15.6100
            13  C5x C    11.7600  -19.1100
            14  C1a C    17.7100  -16.4500
            15  C2a C    15.4000  -14.2100
            16  O5x O    10.5700  -19.8100
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16    8  13 1
///
ENTRY       D06888                      Drug
NAME        Eptifibatide (INN);
            Integrilin (TN)
FORMULA     C35H49N11O9S2
EXACT_MASS  831.3156
MOL_WEIGHT  831.9619
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01811  Fibrinogen receptor antagonist
REMARK      ATC code: B01AC16
            Product: D06888<US>
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Treatment of Acute coronary syndrome
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
INTERACTION  
DBLINKS     CAS: 188627-80-7
            PubChem: 49661788
            ChEBI: 291902
            LigandBox: D06888
ATOM        57
            1   C1b C    18.7088  -13.7108
            2   C5a C    19.8059  -12.8468
            3   N1b N    21.1717  -13.1584
            4   C1c C    21.7738  -14.4120
            5   C1b C    18.7088  -15.1203
            6   C5a C    21.1726  -15.6797
            7   N1b N    19.8059  -15.9914
            8   C1b C    17.4960  -13.0106
            9   S3a S    16.2830  -13.7108
            10  N1b N    16.2830  -15.1203
            11  C5a C    17.4960  -15.8206
            12  S3a S    15.0702  -13.0106
            13  C1b C    13.8574  -13.7108
            14  C5a C    13.8574  -15.1203
            15  C1c C    15.0702  -15.8206
            16  C1c C    12.6445  -13.0106
            17  N1b N    11.4317  -13.7108
            18  C1c C    11.4317  -15.1203
            19  N1b N    12.6445  -15.8206
            20  C5a C    10.2188  -13.0106
            21  C1y C     9.0059  -13.7108
            22  N1y N     9.0059  -15.1203
            23  C5a C    10.2188  -15.8206
            24  C1x C     7.6655  -13.2753
            25  C1x C     6.8370  -14.4156
            26  C1x C     7.6655  -15.5559
            27  O5a O    19.4918  -11.4542
            28  O5a O    22.0432  -16.7652
            29  O5a O    17.4959  -17.2273
            30  O5a O    13.8573  -16.5271
            31  O5a O    10.2187  -17.2274
            32  O5a O    10.2188  -11.6254
            33  C5a C    12.6449  -11.6258
            34  C1b C    11.4318  -16.5270
            35  O5a O    13.8817  -10.9118
            36  N1a N    11.4561  -10.9388
            37  C1b C    15.0703  -17.2273
            38  C6a C    16.1138  -18.1470
            39  O6a O    17.5084  -18.1449
            40  O6a O    15.6221  -19.4512
            41  C8y C    12.5155  -17.3949
            42  C8y C    12.0831  -18.6924
            43  C8y C    13.1918  -19.5005
            44  N4x N    14.3028  -18.6958
            45  C8x C    13.8809  -17.3903
            46  C8x C    10.7241  -19.4142
            47  C8x C    10.7347  -20.8147
            48  C8x C    11.9280  -21.4916
            49  C8x C    13.1355  -20.7822
            50  C1b C    23.0144  -13.7651
            51  C1b C    24.2287  -14.5371
            52  C1b C    25.4597  -13.8950
            53  C1b C    26.6501  -14.6525
            54  N1b N    27.9233  -13.9887
            55  C2c C    29.1261  -14.7540
            56  N1a N    30.3635  -14.1090
            57  N2a N    29.1348  -16.1754
BOND        60
            1     3   4 1
            2     4   6 1
            3     2   3 1
            4     5   7 1
            5     1   2 1
            6     6   7 1
            7     1   8 1
            8     8   9 1
            9    10  11 1
            10    5  11 1
            11    9  12 1
            12   12  13 1
            13   14  15 1
            14   10  15 1
            15   13  16 1
            16   16  17 1
            17   18  19 1
            18   14  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   18  23 1
            24   21  24 1
            25   24  25 1
            26   25  26 1
            27   22  26 1
            28    2  27 2
            29    6  28 2
            30   11  29 2
            31   14  30 2
            32   23  31 2
            33   20  32 2
            34   16  33 1
            35   18  34 1
            36   33  35 2
            37   33  36 1
            38   15  37 1
            39   37  38 1
            40   38  39 2
            41   38  40 1
            42   34  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   41  45 2
            48   42  46 2
            49   46  47 1
            50   47  48 2
            51   48  49 1
            52   43  49 2
            53    4  50 1
            54   50  51 1
            55   51  52 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 2
///
ENTRY       D06889                      Drug
NAME        Pegfilgrastim (USAN/INN);
            Pegfilgrastim (genetical recombination) (JAN);
            Pegfilgrastim-cbqv;
            Pegfilgrastim-bmez;
            Neulasta (TN);
            G-lasta (TN);
            Udenyca (TN)
FORMULA     C849H1347N223O244S9. (C2H4O)n
SEQUENCE    MTPLGPASSL PQSFLLKCLE QVRKIQGDGA ALQEKLCATY KLCHPEELVL LGHSLGIPWA
            PLSSCPSQAL QLAGCLSQLH SGLFLYQGLL QALEGISPEL GPTLDTLQLD VADFATTIWQ
            QMEELGMAPA LQPTQGAMPA FASAFQRRAG GVLVASHLQS FLEVSYRVLR HLAQP
            (Disulfide bridge: 37-43, 65-75)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
REMARK      Therapeutic category: 3399
            ATC code: L03AA13
            Product: D06889<JP/US>
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte colony stimulating factor (G-CSF)
  DISEASE   Febrile neutropenia [DS:H00100]
COMMENT     recombinant granulocyte colony stimulating factor (G-CSF) [HSA:1440] [KO:K05423]
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 208265-92-3
            PubChem: 49661789
///
ENTRY       D06890                      Drug
NAME        Aminohippuric acid (USP);
            p-Aminohippuric acid
FORMULA     C9H10N2O3
EXACT_MASS  194.0691
MOL_WEIGHT  194.1873
CLASS       Transporter substrate
             DG02859  SLC22A6 substrate
REMARK      ATC code: V04CH30
            Chemical structure group: DG01170
            Product (DG01170): D01421<JP>
EFFICACY    Diagnostic aid (renal function determination)
COMMENT     Component of Aminohippurate sodium (TN)
METABOLISM  Transporter: SLC22A6 [HSA:9356]
DBLINKS     CAS: 61-78-9
            PubChem: 49661790
            ChEBI: 104011
            LigandBox: D06890
            NIKKAJI: J38.133K
ATOM        14
            1   C8x C    12.6000  -17.7100
            2   C8y C    12.6000  -16.3100
            3   C8x C    13.7900  -15.6100
            4   C8x C    15.0500  -16.3100
            5   C8y C    15.0500  -17.7100
            6   C8x C    13.7900  -18.4100
            7   N1a N    11.4100  -15.6100
            8   C5a C    16.2400  -18.4100
            9   N1b N    17.4300  -17.7100
            10  O5a O    16.2400  -19.8100
            11  C1b C    18.6200  -18.4100
            12  C6a C    19.8100  -17.7100
            13  O6a O    21.0000  -18.4100
            14  O6a O    19.8100  -16.3100
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D06891                      Drug
NAME        Chromium Cr 51 Edetate (USP)
FORMULA     C10H16N2O8. xCr
REMARK      ATC code: V09CX04
EFFICACY    Diagnostic aid (renal function determination), Radioactive agent
DBLINKS     CAS: 27849-89-4
            PubChem: 49661791
            LigandBox: D06891
ATOM        21
            1   Z   Cr   35.8611  -21.5771
            2   N1c N    25.9700  -21.4200
            3   C1b C    27.1600  -20.7200
            4   C1b C    24.7800  -20.7200
            5   C1b C    25.9700  -22.8200
            6   C1b C    28.3500  -21.4200
            7   C6a C    24.7800  -19.3200
            8   C6a C    24.7800  -23.5200
            9   N1c N    29.5400  -20.7200
            10  O6a O    23.5900  -18.6200
            11  O6a O    25.9700  -18.6200
            12  O6a O    24.7800  -25.0600
            13  O6a O    23.5900  -22.8200
            14  C1b C    30.8000  -21.4200
            15  C1b C    29.5400  -19.3200
            16  C6a C    30.8000  -22.8200
            17  C6a C    30.8000  -18.6200
            18  O6a O    31.9900  -23.5200
            19  O6a O    29.5400  -23.5200
            20  O6a O    31.9900  -19.3200
            21  O6a O    30.8000  -17.2900
BOND        19
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 2
            10    8  12 1
            11    8  13 2
            12    9  14 1
            13    9  15 1
            14   14  16 1
            15   15  17 1
            16   16  18 1
            17   16  19 2
            18   17  20 1
            19   17  21 2
BRACKET     1    34.3000  -22.3300   34.3000  -20.5100
            1    36.8200  -20.5100   36.8200  -22.3300
            1  x
  ORIGINAL  1    1
  REPEAT    1 
///
ENTRY       D06892            Crude     Drug
NAME        Donkey glue (Non-JPS);
            Ass hide glue;
            Asini corii collas;
            Akyo;
            Gelatin (TN)
COMPONENT   Collagen [CPD:C00211], Glutin, Chondrin, Amino acid
SOURCE      Equus asinus [TAX:9793]
REMARK      Therapeutic category: 5100
            Product: D06892<JP>
EFFICACY    Blood replenishment
COMMENT     Equidae Equus asinus hide glue; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091234
///
ENTRY       D06893            Crude     Drug
NAME        Cherry bark (JP18);
            Pruni jamasakura cortex;
            Ohi
COMPONENT   Sakuranetin [CPD:C09833], Genkwanin [CPD:C10046], Sakuranin [CPD:C17391], Glukogenkwanin, Steroid [CPD:C00377]
SOURCE      Prunus jamasakura [TAX:97325], Prunus verecunda [TAX:140663]
REMARK      Therapeutic category: 5100
            Product: D06893<JP>
EFFICACY    Antidote, Antitussive, Expectorant
COMMENT     Rosaceae (rose family) Prunus bark (dried)
DBLINKS     PubChem: 51091235
///
ENTRY       D06894            Crude     Drug
NAME        Artemisia leaf (JP18);
            Artemisiae folium;
            Gaiyo
COMPONENT   Cineole [CPD:C09844], alpha-Thujone [CPD:C09906], Capric acid [CPD:C01571], Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Caffetannin, 3,5-Dicaffeoylquinic acid, Vitamin, Arachinic acid, Catalase [CPD:C05784], Peroxidase [CPD:C05785], Adenine [CPD:C00147], Acetylcholine [CPD:C01996], Choline [CPD:C00114], beta-Thujone
SOURCE      Artemisia princeps [TAX:223870], Artemisia montana [TAX:669134]
REMARK      Therapeutic category: 5100
            Product: D06894<JP>
EFFICACY    Hemostatic
COMMENT     Asteraceae (daisy family) Artemisia leaf (dried)
DBLINKS     PubChem: 51091236
///
ENTRY       D06895            Crude     Drug
NAME        Aluminum silicate hydrate with silicon dioxide (JP18);
            Hydrated halloysite;
            Talcum crystallinum;
            Kasseki
COMPONENT   Natural aluminum silicate [DR:D03237], Silicon dioxide [DR:D06521]
REMARK      Therapeutic category: 5100
            Product: D06895<JP>
EFFICACY    Diuretic
COMMENT     Clay mineral comprised of natural hydrated aluminium silicate and silicon dioxide; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091237
///
ENTRY       D06896            Crude     Drug
NAME        Trichosanthes seed (Non-JPS);
            Trichosanthis semen;
            Karonin
COMPONENT   Oleic acid [CPD:C00712], Linoleic acid  [CPD:C01595], Linolenic acid [CPD:C06427], Trichosanic acid [CPD:C08364], Karounidiol [CPD:C17394], Protein [CPD:C00017]
SOURCE      Trichosanthes kirilowii [TAX:3677], Trichosanthes japonica [TAX:61011], Trichosanthes bracteatha [TAX:125666]
REMARK      Therapeutic category: 5100
            Product: D06896<JP>
EFFICACY    Analgesic, Antibacterial, Anti-inflammatory, Antipyretic, Expectorant
COMMENT     Cucurbitaceae (cucumber family) Trichosanthes seed; Standards for non-pharmacopoeial crude drugs
            Major component: Trichosanic acid [CPD:C08364]
DBLINKS     PubChem: 51091238
///
ENTRY       D06897            Crude     Drug
NAME        Citrus peel (Non-JPS);
            Kippi
COMPONENT   Essential oil
SOURCE      Citrus tachibana [TAX:200544], Citrus leiocarpa [TAX:237569], Cirus grandis [TAX:37334], Citrus unshiu [TAX:55188], Citrus reticulata [TAX:85571]
REMARK      Therapeutic category: 5100
            Product: D06897<JP>
EFFICACY    Stomachic
COMMENT     Rutaceae (rue family) Citrus tachibana, Citrus leiocarpa, Cirus grandis fruit peel, or Citrus unshiu, Citrus reticulata fruit peel; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091239
///
ENTRY       D06899            Crude     Drug
NAME        Koi (JP18);
            Saccharum granorum;
            Malt extract
COMPONENT   Maltose [CPD:C00208], D-Glucose [CPD:C00031], Maltotriose [CPD:C01835]
SOURCE      Zea mays [TAX:4577], Manihot esculenta [TAX:3983], Solanum tuberosum [TAX:4113], Ipomoea batatas [TAX:4120], Oryza sativa [TAX:4530]
REMARK      Therapeutic category: 5100
            Product: D06899<JP>
EFFICACY    Analeptic, Analgesic, Antitussive, Sedative
COMMENT     glycated starch (maize, cassava, potato, sweet potato and rice)
DBLINKS     PubChem: 51091241
///
ENTRY       D06900            Crude     Drug
NAME        Brown rice (JP18);
            Kobei
COMPONENT   Starch [CPD:C00369], Dextrin [CPD:C00721], Vitamin B1 [CPD:C00378], Oryzabran A-D
SOURCE      Oryza sativa [TAX:4530]
REMARK      Therapeutic category: 5100
            Product: D06900<JP>
EFFICACY    Stomachic
COMMENT     Poaceae (grass family) Brown rice
DBLINKS     PubChem: 51091242
///
ENTRY       D06901            Crude     Drug
NAME        Sesame (JP18);
            Sesami semen;
            Goma
COMPONENT   Linoleic acid [CPD:C01595], Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Oleic acid [CPD:C00712], Sesamin [CPD:C10882], Sesamolinol [CPD:C10883]
SOURCE      Sesamum indicum [TAX:4182]
REMARK      Therapeutic category: 5100
            Product: D06901<JP>
EFFICACY    Analeptic
COMMENT     Pedaliaceae (sesame family) Sesamum indicum seed
DBLINKS     PubChem: 51091243
///
ENTRY       D06902            Crude     Drug
NAME        Wheat (Non-JPS);
            Tritici fructus;
            Shobaku
COMPONENT   Carbohydrate, Wheat starch [DR:D05253], Dextrin [CPD:C00721], Fat, Protein [CPD:C00017]
SOURCE      Triticum aestivum [TAX:4565]
REMARK      Therapeutic category: 5100
            Product: D06902<JP>
EFFICACY    Sedative
COMMENT     Gramineae (grass family) Triticum aestivum fruit
DBLINKS     PubChem: 51091244
///
ENTRY       D06903            Crude     Drug
NAME        Green tea leaf (Non-JPS);
            Cameliae sinesis folium;
            Theae folium;
            Chayo;
            Saicha
COMPONENT   Caffeine [CPD:C07481 C12900], Theophylline [CPD:C07130], Xanthine Kaemphetrin [CPD:C00385], Quertrin, Quercetin [CPD:C00389], Theatannin, (-)-Epigallocatechin [CPD:C12136], (-)-Epicatechin [CPD:C09727], Catechin, Gallocatechin beta-hexenal, Isobutylaldehyde, Butyric acid [CPD:C00246], Saponin, Steroid, Triterpenoid, Amino acid [CPD:C00045], Vitamins
SOURCE      Camellia sinensis (Thea sinensis) kuntze [TAX:4442]
REMARK      Therapeutic category: 5100
            Product: D06903<JP>
EFFICACY    Diuretic
COMMENT     Theaceae (tea family) green tea leaf
DBLINKS     PubChem: 51091245
///
ENTRY       D06904            Crude     Drug
NAME        Crataegus fruit (JP18);
            Crataegi fructus;
            Sanzashi
COMPONENT   Quercetin [CPD:C00389], Ursolic acid [CPD:C08988], Oleanolic acid [CPD:C17148], Crataegolic acid [CPD:C16939], Protease, alpha Amylase [DR:D02831], Ascorbic acid [CPD:C00072], Amygdalin [CPD:C08325], Chlorogenate [CPD:C00852], (R,R)-Tartaric acid [CPD:C00898]
SOURCE      Crataegus cuneata, Crataegus pinnatifida [TAX:510735], Crataegus [TAX:23159]
REMARK      Therapeutic category: 5100
            Product: D06904<JP>
EFFICACY    Antidiarrheal, Stomachic
COMMENT     Rosaceae (rose family) Crataegus accessory fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091246
///
ENTRY       D06905            Crude     Drug
NAME        Peucedanum root (JP18);
            Peucedani radix;
            Zenko
COMPONENT   (Pd-Ia, II,III, Ib) [CPD:C05851], Coumarin derivative, Nodakenin [CPD:C09279], Mannitol [CPD:C00392], Decursin [CPD:C09258], Nodakenin [CPD:C09279], Anomalin, Peupraerin I, II
SOURCE      Peucedanum praeruptorum [TAX:312531], Angelica decursiva (Peucedanum decursivum) [TAX:52491]
REMARK      Therapeutic category: 5100
            Product: D06905<JP>
EFFICACY    Analgesic, Antipyretic, Antitussive, Expectorant
COMMENT     Apiaceae (carrot family) Peucedanum root; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091247
///
ENTRY       D06906            Crude     Drug
NAME        Cicada slough (Non-JPS);
            Cicada larva exuvia;
            Cicadae periostracum;
            Zentai
COMPONENT   Chitin [CPD:C00461]
SOURCE      Cryptotympana atrata [TAX:678702], Cryptotympana pieli, Oncotympana maculaticollis [TAX:697939], Tanna chekiangensis, Graptopsaltria tienta, Lyristes pekinensis, Lyristes atrofasciatus, Meimuna mongolica [TAX:179423], Leptosemia sakaii, Platypleura kaempferi [TAX:608752], Cicadidae [TAX:7033]
REMARK      Therapeutic category: 5100
            Product: D06906<JP>
EFFICACY    Antipyretic, Antispasmodic, Sedative
COMMENT     Cicadidae Cryptotympana atrata, Cryptotympana pieli, Oncotympana maculaticollis, Tanna chekiangensis, Graptopsaltria tienta, Lyristes pekinensis, Lyristes atrofasciatus, Meimuna mongolica, Leptosemia sakaii, Platypleura kaempferi, or other related species larval exuvia; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091248
///
ENTRY       D06907            Crude     Drug
NAME        Bamboo culm (Non-JPS);
            Bambusae caulis;
            Tikujyo
COMPONENT   Friedelin [CPD:C08626], Lupenone [CPD:C16990], Lupeol [CPD:C08628], Glutinone [CPD:C16967], Amino acid [CPD:C00045], epi-Friedelinol [CPD:C17123], Pentosan [CPD:C06016], Lignin [CPD:C05615], Cellulose [CPD:C00760], Glutinol [CPD:C20188], Monosaccharide, Vitamin
SOURCE      Bambusa tuldoides [TAX:318046], Phyllostachys nigra [TAX:281083], Phyllostachys bambusoides [TAX:35706]
REMARK      Therapeutic category: 5100
            Product: D06907<JP>
EFFICACY    Anti-emetic, Antipyretic, Antitussive
COMMENT     Poaceae (grass family) Bambusa tuldoides, Phyllostachys nigra, Phyllostachys bambusoides culm; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091249
///
ENTRY       D06908            Crude     Drug
NAME        Arisaema tuber (Non-JPS);
            Arisaematis tuber;
            Tennansho
COMPONENT   Saponin, Benzoic acid [CPD:C00180], Amino acid [CPD:C00045], D-Mannitol [CPD:C00392], 3,4-Dihydroxybenzaldehyde [CPD:C16700], Glucose [CPD:C00031], beta-Sitosterol [CPD:C01753]
SOURCE      Arisaema heterophyllum [TAX:227498], Arisaema erubescens [TAX:228806], Arisaema amurense [TAX:227494]
REMARK      Therapeutic category: 5100
            Product: D06908<JP>
EFFICACY    Anti-inflammatory, Antitumor, Antitussive, Expectorant, Sedative
COMMENT     Araceae (arum family) Arisaema heterophyllum, Arisaema erubescens, Arisaema amurense, or other related species tuber; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091250
///
ENTRY       D06909            Crude     Drug
NAME        Aralia rhizome (JP18);
            Dokkatsu
COMPONENT   Essential oil, Triterpenoid [CPD:C06085], Osthol [CPD:C09280], Angelol, Grandifloric acid [CPD:C17956], Angelicone, Angelical, Angelic acid
SOURCE      Aralia cordata [TAX:29746]
REMARK      Therapeutic category: 5100
            Product: D06909<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antispasmodic, Sedative, Sweating
COMMENT     Araliaceae (ginseng family) Aralia cordata rhizome
DBLINKS     PubChem: 51091251
///
ENTRY       D06910            Crude     Drug
NAME        Malt (JP18);
            Hordei fructus germinatus;
            Germinated barley;
            Bakuga
COMPONENT   Starch [CPD:C00369], Protein [CPD:C00017], Diastase [DR:D03329], Maltose [CPD:C00208], Vitamin B, Vitamin C [CPD:C00072]
SOURCE      Hordeum vulgare [TAX:4513]
REMARK      Therapeutic category: 5100
            Product: D06910<JP>
EFFICACY    Stomachic
COMMENT     Poaceae (grass family) Hordeum vulgare seed
DBLINKS     PubChem: 51091252
///
ENTRY       D06911            Crude     Drug
NAME        Lilium bulb (JP18);
            Lily bulb;
            Byakugo
COMPONENT   Starch [CPD:C00369], Protein [CPD:C00017], Fat, Alkaloid
SOURCE      Lilium lancifolium [TAX:79002], Lilium brownii [TAX:82312]
REMARK      Therapeutic category: 5100
            Product: D06911<JP>
EFFICACY    Analeptic, Antitussive, Diuretic, Expectorant
COMMENT     Liliaceae (lily family) Lilium lancifolium bulb (steamed)
DBLINKS     PubChem: 51091253
///
ENTRY       D06912            Crude     Drug
NAME        Quercus bark (JP18);
            Quercus acutissima bark;
            Quercus cortex;
            Bokusoku;
            Oak bark
COMPONENT   Tannic acid [CPD:C13452], Quercitrin [CPD:C01750], Starch [CPD:C00369], Sucrose [CPD:C00089], Fat
SOURCE      Quercus acutissima [TAX:58330], Quercus serrata [TAX:103482], Quercus mongolica var. crispula [TAX:213178], Quercus variabilis [TAX:103481]
REMARK      Therapeutic category: 5100
            Product: D06912<JP>
EFFICACY    Astringent, Disinfectant
COMMENT     Fagaceae (beech family) Quercus acutissima or other related species bark; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091254
///
ENTRY       D06913            Crude     Drug
NAME        Leonurus herb (JP18);
            Leonuri herba;
            Yakumoso
COMPONENT   Leonurine [CPD:C16985], Stachydrine [CPD:C10172], Leonuridine [CPD:C17011], Leonurinin, Rutin [CPD:C05625], Benzoic acid [CPD:C00180], Lauric acid  [CPD:C02679], Linolenic acid [CPD:C06427], Oleic acid [CPD:C00712], Arginine [CPD:C00062], 4-Guanidino-1-butanol [CPD:C17146], 4-Guanidinobutyric acid [CPD:C01035], Sterol [CPD:C00370], Stachyose [CPD:C01613], Vitamin A [CPD:C00473]
SOURCE      Leonurus sibiricus [TAX:405945], Leonurus japonicus [TAX:4138]
REMARK      Therapeutic category: 5100
            Product: D06913<JP>
EFFICACY    Analeptic, Emmenagogue, Hemostatic
COMMENT     Leonurus herb: Lamiaceae (mint family) Leonurus japonicus, Leonurus sibiricus herb (aerial part, flower season); Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091255
///
ENTRY       D06914            Crude     Drug
NAME        Longan aril (JP18);
            Longan arillus;
            Ryuganniku
COMPONENT   Organic acid, Vitamin A [CPD:C00473], Vitamin B1 [CPD:C00378], Tartaric acid [CPD:C00898], Sucrose [CPD:C00089], D-Glucose [CPD:C00031]
SOURCE      Euphoria longana, Sapindaceae [TAX:23672]
REMARK      Therapeutic category: 5100
            Product: D06914<JP>
EFFICACY    Analeptic, Sedative, Stomachic
COMMENT     Sapindaceae (soapberry family) Sapindaceae longan arillus; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091256
///
ENTRY       D06915            Formula   Drug
NAME        Anchusan
COMPONENT   Corydalis tuber [DR:D06686], Oyster shell [DR:D06790], Fennel [DR:D06683], Glycyrrhiza [DR:D04365], Amomum seed [DR:D06743], Alpinia offcinarum rhizome [DR:D06801], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232])
REMARK      Therapeutic category: 5200
            Product: D06915<JP>
EFFICACY    Analgesic, Anti-emetic, Anti-inflammatory, Anti-ulcerative
INTERACTION  
DBLINKS     PubChem: 51091257
///
ENTRY       D06916            Formula   Drug
NAME        Ireito
COMPONENT   Atractylodes lancea rhizome [DR:D06752], Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Polyporus sclerotium [DR:D06763], Alisma rhizome [DR:D06759], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06916<JP>
EFFICACY    Analgesic, Antidiarrheal, Anti-emetic, Anti-inflammatory, Diuretic
INTERACTION  
DBLINKS     PubChem: 51091258
///
ENTRY       D06917            Formula   Drug
NAME        Inchinkoto
COMPONENT   Gardenia fruit [DR:D06731], Artemisia capillaris flower [DR:D06682], Rhubarb [DR:D06756]
REMARK      Therapeutic category: 5200
            Product: D06917<JP>
EFFICACY    Anti-inflammatory, Choleretic, Diuretic, Laxative
DBLINKS     PubChem: 51091259
///
ENTRY       D06918            Formula   Drug
NAME        Inchingoreisan
COMPONENT   Alisma rhizome [DR:D06759], Polyporus sclerotium [DR:D06763], Poria sclerotium [DR:D06783], Artemisia capillaris flower [DR:D06682], Cinnamon bark [DR:D06712], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06918<JP>
EFFICACY    Antiedemic, Anti-emetic, Anti-inflammatory
DBLINKS     PubChem: 51091260
///
ENTRY       D06919            Formula   Drug
NAME        Unkeito
COMPONENT   Pinellia tuber [DR:D06778], Ophiopogon tuber [DR:D06775], Japanese angelica root [DR:D06768], Peony root [DR:D06739], Moutan bark [DR:D06788], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Cnidium rhizome [DR:D06748], Cinnamon bark [DR:D06712], Evodia fruit [DR:D00173], Ginger [DR:D06744], (Gelatin [DR:D00115] | Asini corii collas [DR:D06892])
REMARK      Therapeutic category: 5200
            Product: D06919<JP>
EFFICACY    Analgesic, Anti-inflammatory, Emmenagogue, Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091261
///
ENTRY       D06920            Formula   Drug
NAME        Unseiin extract (JP18);
            Unseiin
COMPONENT   Rehmannia root [DR:D06736], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Japanese angelica root [DR:D06768], Scutellaria root [DR:D06688], Phellodendron bark [DR:D06689], Coptis rhizome [DR:D00092], Gardenia fruit [DR:D06731]
REMARK      Therapeutic category: 5200
            Product: D06920<JP>
EFFICACY    Antipyretic, Emmenagogue, Sedative
DBLINKS     PubChem: 51091262
///
ENTRY       D06921            Formula   Drug
NAME        Eppikajutsuto
COMPONENT   Gypsum [DR:D01728], Jujube [DR:D06758], Ephedra herb [DR:D06791], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06921<JP>
EFFICACY    Antiedemic, Anti-inflammatory, Antirheumatic, Diuretic
INTERACTION  
DBLINKS     PubChem: 51091263
///
ENTRY       D06922            Formula   Drug
NAME        Ogikenchuto
COMPONENT   Peony root [DR:D06739], Jujube [DR:D06758], Astragalus root [DR:D06687], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232])
REMARK      Therapeutic category: 5200
            Product: D06922<JP>
EFFICACY    Analeptic, Anhidrotic
INTERACTION  
DBLINKS     PubChem: 51091264
///
ENTRY       D06923            Formula   Drug
NAME        Ogonto
COMPONENT   Scutellaria root [DR:D06688], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Peony root [DR:D06739]
REMARK      Therapeutic category: 5200
            Product: D06923<JP>
EFFICACY    Antidiarrheal, Anti-emetic, Anti-inflammatory, Digestant
INTERACTION  
DBLINKS     PubChem: 51091265
///
ENTRY       D06924            Formula   Drug
NAME        Orengedokuto extract (JP18);
            Orengedokuto
COMPONENT   Coptis rhizome [DR:D00092], Phellodendron bark [DR:D06689], Scutellaria root [DR:D06688], Gardenia fruit [DR:D06731]
REMARK      Therapeutic category: 5200
            Product: D06924<JP>
EFFICACY    Antihypertensive, Anti-inflammatory, Antipruritic, Antipyretic, Antivertigo, Emmenagogue, Hemostatic, Sedative-hypnotic
DBLINKS     PubChem: 51091266
///
ENTRY       D06925            Formula   Drug
NAME        Orento
COMPONENT   Coptis rhizome [DR:D00092], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772], Jujube [DR:D06758], Pinellia tuber [DR:D06778], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232]), (Processed ginger [DR:D06702] | Ginger [DR:D06744])
REMARK      Therapeutic category: 5200
            Product: D06925<JP>
EFFICACY    Anti-emetic, Anti-inflammatory, Choleretic, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091267
///
ENTRY       D06926            Formula   Drug
NAME        Otsujito extract (JP18);
            Otsujito
COMPONENT   Rhubarb [DR:D06756], Glycyrrhiza [DR:D04365], Bupleurum root [DR:D06727], Scutellaria root [DR:D06688], Cimicifuga rhizome [DR:D06745], Japanese angelica root [DR:D06768]
REMARK      Therapeutic category: 5200
            Product: D06926<JP>
EFFICACY    Hemorrhoid, Hemostatic, Laxative
INTERACTION  
DBLINKS     PubChem: 51091268
///
ENTRY       D06927            Formula   Drug
NAME        Kakkontokajutsubuto
COMPONENT   Pueraria root [DR:D06693], Ephedra herb [DR:D06791], Jujube [DR:D06758], Atractylodes lancea rhizome [DR:D06752], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365], Peony root [DR:D06739], Ginger [DR:D06744], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D06927<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     PubChem: 51091269
///
ENTRY       D06928            Formula   Drug
NAME        Kakkontokasenkyushin'i extract (JP18);
            Kakkontokasenkyushin'i
COMPONENT   Pueraria root [DR:D06693], Ephedra herb [DR:D06791], Jujube [DR:D06758], Cnidium rhizome [DR:D06748], Magnolia flower [DR:D06746], Glycyrrhiza [DR:D04365], Peony root [DR:D06739], Ginger [DR:D06744], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232])
REMARK      Therapeutic category: 5200
            Product: D06928<JP>
EFFICACY    Anti-inflammatory, Pus discharge
INTERACTION  
DBLINKS     PubChem: 51091270
///
ENTRY       D06929            Formula   Drug
NAME        Kamikihito extract (JP18)
COMPONENT   Ginseng [DR:D06772], Poria sclerotium [DR:D06783], Bupleurum root [DR:D06727], Jujube seed [DR:D06734], Longan arillus [DR:D06914], Astragalus root [DR:D06687], Japanese angelica root [DR:D06768], Gardenia fruit [DR:D06731], Polygala root [DR:D06690], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Saussurea root [DR:D06795], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06929<JP>
EFFICACY    Blood replenishment, Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091271
///
ENTRY       D06930            Formula   Drug
NAME        Kanzoto
COMPONENT   Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06930<JP>
EFFICACY    Analgesic, Antitussive
INTERACTION  
DBLINKS     PubChem: 51091272
///
ENTRY       D06931            Formula   Drug
NAME        Kambakutaisoto
COMPONENT   Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Triticum aestivum [DR:D06902]
REMARK      Therapeutic category: 5200
            Product: D06931<JP>
EFFICACY    Antispasmodic, Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091273
///
ENTRY       D06932            Formula   Drug
NAME        Kikyousekko
COMPONENT   Platycodon root [DR:D06703], Gypsum [DR:D01728]
REMARK      Therapeutic category: 5200
            Product: D06932<JP>
EFFICACY    Antitussive, Pus discharge
DBLINKS     PubChem: 51091274
///
ENTRY       D06933            Formula   Drug
NAME        Kikyoto
COMPONENT   Glycyrrhiza [DR:D04365], Platycodon root [DR:D06703]
REMARK      Therapeutic category: 5200
            Product: D06933<JP>
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091275
///
ENTRY       D06934            Formula   Drug
NAME        Kihito
COMPONENT   Ginseng [DR:D06772], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Jujube seed [DR:D06734], Longan arillus [DR:D06914], Astragalus root [DR:D06687], Japanese angelica root [DR:D06768], Polygala root [DR:D06690], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Jujube [DR:D06758], Saussurea root [DR:D06795]
REMARK      Therapeutic category: 5200
            Product: D06934<JP>
EFFICACY    Blood replenishment, Hypnotic
INTERACTION  
DBLINKS     PubChem: 51091276
///
ENTRY       D06935            Formula   Drug
NAME        Kyukikyogaito
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Artemisiae folium [DR:D06894], Cnidium rhizome [DR:D06748], Glycyrrhiza [DR:D04365], Rehmannia root [DR:D06736], (Gelatin [DR:D00115] | Asini corii collas [DR:D06892])
REMARK      Therapeutic category: 5200
            Product: D06935<JP>
EFFICACY    Hemorrhoid, Hemostatic
INTERACTION  
DBLINKS     PubChem: 51091277
///
ENTRY       D06936            Formula   Drug
NAME        Kyukichoketsuin
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Rehmannia root [DR:D06736], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Cyperus rhizome [DR:D06719], Moutan bark [DR:D06788], Lindera root [DR:D06696], Jujube [DR:D06758], Leonuri herba [DR:D06913], Ginger [DR:D06744], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06936<JP>
EFFICACY    Emmenagogue, Sedative
INTERACTION  
DBLINKS     PubChem: 51091278
///
ENTRY       D06937            Formula   Drug
NAME        Kumibinroto
COMPONENT   Areca [DR:D06782], Magnolia bark [DR:D06720], Cinnamon bark [DR:D06712], Citrus fruits peel [DR:D06897], Perilla herb [DR:D06755], Glycyrrhiza [DR:D04365], Rhubarb [DR:D06756], Ginger [DR:D06744], Saussurea root [DR:D06795], Poria sclerotium [DR:D06783], Evodia fruit [DR:D00173]
REMARK      Therapeutic category: 5200
            Product: D06937<JP>
EFFICACY    Analgesic, Antihypertensive, Laxative
INTERACTION  
DBLINKS     PubChem: 51091279
///
ENTRY       D06938            Formula   Drug
NAME        Keigairengyoto
COMPONENT   Scutellaria root [DR:D06688], Phellodendron bark [DR:D06689], Coptis rhizome [DR:D00092], Platycodon root [DR:D06703], Schizonepeta spike [DR:D06711], Bupleurum root [DR:D06727], Gardenia fruit [DR:D06731], Rehmannia root [DR:D06736], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Japanese angelica root [DR:D06768], Peppermint [DR:D05431], Angelica dahurica root [DR:D06779], Forsythia fruit [DR:D04674], Glycyrrhiza [DR:D04365], Immature orange [DR:D06706], (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787])
REMARK      Therapeutic category: 5200
            Product: D06938<JP>
EFFICACY    Anti-acne, Anti-inflammatory, Pus discharge
INTERACTION  
DBLINKS     PubChem: 51091280
///
ENTRY       D06939            Formula   Drug
NAME        Keishikaogito
COMPONENT   (Cinnamon branch [DR:D10232] | Cinnamon bark [DR:D06712]), Peony root [DR:D06739], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Astragalus root [DR:D06687]
REMARK      Therapeutic category: 5200
            Product: D06939<JP>
EFFICACY    Anhidrotic, Antipyretic
INTERACTION  
DBLINKS     PubChem: 51091281
///
ENTRY       D06940            Formula   Drug
NAME        Keishikakakkonto
COMPONENT   (Cinnamon branch [DR:D10232] | Cinnamon bark [DR:D06712]), Peony root [DR:D06739], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Pueraria root [DR:D06693]
REMARK      Therapeutic category: 5200
            Product: D06940<JP>
EFFICACY    Analgesic, Antipyretic
INTERACTION  
DBLINKS     PubChem: 51091282
///
ENTRY       D06941            Formula   Drug
NAME        Keishikakobokukyoninto
COMPONENT   Cinnamon branch [DR:D10232], Peony root [DR:D06739], Jujube [DR:D06758], Ginger [DR:D06744], Magnolia bark [DR:D06720], Apricot kernel [DR:D06708], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06941<JP>
EFFICACY    Antitussive
INTERACTION  
DBLINKS     PubChem: 51091283
///
ENTRY       D06942            Formula   Drug
NAME        Keishikashakuyakudaioto
COMPONENT   Peony root [DR:D06739], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Rhubarb [DR:D06756], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06942<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 51091284
///
ENTRY       D06943            Formula   Drug
NAME        Keishikashakuyakuto
COMPONENT   Peony root [DR:D06739], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232])
REMARK      Therapeutic category: 5200
            Product: D06943<JP>
EFFICACY    Intestinal regulator
INTERACTION  
DBLINKS     PubChem: 51091285
///
ENTRY       D06944            Formula   Drug
NAME        Keishikajutsubuto
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Jujube [DR:D06758], Atractylodes lancea rhizome [DR:D06752], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D06944<JP>
EFFICACY    Analgesic, Anti-inflammatory, Diuretic
INTERACTION  
DBLINKS     PubChem: 51091286
///
ENTRY       D06945            Formula   Drug
NAME        Keishikaryukotsuboreito
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Jujube [DR:D06758], Longgu [DR:D06799], Oyster shell [DR:D06790], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06945<JP>
EFFICACY    Sedative
INTERACTION  
DBLINKS     PubChem: 51091287
///
ENTRY       D06946            Formula   Drug
NAME        Keishikaryojutsubuto
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Jujube [DR:D06758], Poria sclerotium [DR:D06783], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Processed aconite root [DR:D06784], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06946<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091288
///
ENTRY       D06947            Formula   Drug
NAME        Keishito
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06947<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Sedative, Cold remedy
INTERACTION  
DBLINKS     PubChem: 51091289
///
ENTRY       D06948            Formula   Drug
NAME        Keishininjinto
COMPONENT   Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772], Processed ginger [DR:D06702], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06948<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091290
///
ENTRY       D06949            Formula   Drug
NAME        Keishibukuryogan extract (JP18);
            Keishibukuryogan
COMPONENT   Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Peach kernel [DR:D06769], Peony root [DR:D06739], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232])
REMARK      Therapeutic category: 5200
            Product: D06949<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antivertigo, Emmenagogue
DBLINKS     PubChem: 51091291
///
ENTRY       D06950            Formula   Drug
NAME        Keishibukuryogankayokuinin;
            Keishibukuryoganyokuinin
COMPONENT   Coix seed [DR:D06798], Cinnamon bark [DR:D06712], Peony root [DR:D06739], Peach kernel [DR:D06769], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788]
REMARK      Therapeutic category: 5200
            Product: D06950<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antivertigo, Emmenagogue, Pus discharge
DBLINKS     PubChem: 51091292
///
ENTRY       D06951            Formula   Drug
NAME        Keishakuchimoto;
            Keishishakuyakuchimoto
COMPONENT   Cinnamon bark [DR:D06712], Anemarrhena rhizome [DR:D06761], (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787]), Peony root [DR:D06739], Ephedra herb [DR:D06791], Glycyrrhiza [DR:D04365], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Processed aconite root [DR:D06784], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06951<JP>
EFFICACY    Analgesic, Antirheumatic
INTERACTION  
DBLINKS     PubChem: 51091293
///
ENTRY       D06952            Formula   Drug
NAME        Keihito
COMPONENT   Ginseng [DR:D06772], Dioscorea rhizome [DR:D06735], Nelumbo seed [DR:D06803], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Alisma rhizome [DR:D06759], Haw [DR:D06904], Glycyrrhiza [DR:D04365], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06952<JP>
EFFICACY    Antidiarrheal, Anti-inflammatory, Digestant, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091294
///
ENTRY       D06953            Formula   Drug
NAME        Keimakakuhanto
COMPONENT   Cinnamon branch [DR:D10232], Peony root [DR:D06739], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Ephedra herb [DR:D06791], Jujube [DR:D06758], Apricot kernel [DR:D06708]
REMARK      Therapeutic category: 5200
            Product: D06953<JP>
EFFICACY    Antipruritic, Antitussive, Cold remedy
INTERACTION  
DBLINKS     PubChem: 51091295
///
ENTRY       D06954            Formula   Drug
NAME        Kososan
COMPONENT   Cyperus rhizome [DR:D06719], Citrus unshiu peel [DR:D06764], Perilla herb [DR:D06755], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06954<JP>
EFFICACY    Analgesic, Anti-inflammatory, Emmenagogue, Sedative, Stomachic, Cold remedy
INTERACTION  
DBLINKS     PubChem: 51091296
///
ENTRY       D06955            Formula   Drug
NAME        Gokoto
COMPONENT   Ephedra herb [DR:D06791], Apricot kernel [DR:D06708], Glycyrrhiza [DR:D04365], Gypsum [DR:D01728], Mulberry bark [DR:D06753]
REMARK      Therapeutic category: 5200
            Product: D06955<JP>
EFFICACY    Antiasthmatic, Antitussive
INTERACTION  
DBLINKS     PubChem: 51091297
///
ENTRY       D06956            Formula   Drug
NAME        Goshakusan
COMPONENT   Citrus unshiu peel [DR:D06764], Poria sclerotium [DR:D06783], Pinellia tuber [DR:D06778], Japanese angelica root [DR:D06768], Magnolia bark [DR:D06720], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Angelica dahurica root [DR:D06779], Platycodon root [DR:D06703], Cinnamon bark [DR:D06712], Ephedra herb [DR:D06791], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Immature orange [DR:D06706], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06956<JP>
EFFICACY    Analgesic, Anti-inflammatory, Cold remedy
INTERACTION  
DBLINKS     PubChem: 51091298
///
ENTRY       D06957            Formula   Drug
NAME        Goshajinkigan extract (JP18);
            Goshajinkigan
COMPONENT   Rehmannia root [DR:D06736], Achyranthes root [DR:D06722], Cornus fruit [DR:D06732], Dioscorea rhizome [DR:D06735], Plantago seed [DR:D05525], Alisma rhizome [DR:D06759], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Cinnamon bark [DR:D06712], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D06957<JP>
EFFICACY    Analgesic, Antidysuria, Antiedemic, Antipruritic
DBLINKS     PubChem: 51091299
///
ENTRY       D06958            Formula   Drug
NAME        Goshuyuto extract (JP18);
            Goshuyuto
COMPONENT   Jujube [DR:D06758], Evodia fruit [DR:D00173], Ginseng [DR:D06772], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06958<JP>
EFFICACY    Analgesic, Anti-emetic, Antimigraine, Hiccup stopper
DBLINKS     PubChem: 51091300
///
ENTRY       D06959            Formula   Drug
NAME        Gorinsan
COMPONENT   Poria sclerotium [DR:D06783], Japanese angelica root [DR:D06768], Scutellaria root [DR:D06688], Glycyrrhiza [DR:D04365], Peony root [DR:D06739], Gardenia fruit [DR:D06731], Rehmannia root [DR:D06736], Plantago seed [DR:D05525], Alisma rhizome [DR:D06759], Akebia stem [DR:D06794], Aluminum silicate hydrate with silicon dioxide [DR:D06895]
REMARK      Therapeutic category: 5200
            Product: D06959<JP>
EFFICACY    Antidysuria
INTERACTION  
DBLINKS     PubChem: 51091301
///
ENTRY       D06960            Formula   Drug
NAME        Goreisan extract (JP18);
            Goreisan
COMPONENT   Alisma rhizome [DR:D06759], Polyporus sclerotium [DR:D06763], Poria sclerotium [DR:D06783], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232]), (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06960<JP>
EFFICACY    Analgesic, Antidiarrheal, Antiedemic, Anti-emetic, Anti-inflammatory, Antivertigo, Diuretic, Hypoglycemic
DBLINKS     PubChem: 51091302
///
ENTRY       D06961            Formula   Drug
NAME        Saikanto
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Trichosanthis semen [DR:D06896], Jujube [DR:D06758], Ginseng [DR:D06772], Coptis rhizome [DR:D00092], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06961<JP>
EFFICACY    Analgesic, Antitussive
INTERACTION  
DBLINKS     PubChem: 51091303
///
ENTRY       D06962            Formula   Drug
NAME        Saikokaryukotsuboreito
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Cinnamon bark [DR:D06712], Poria sclerotium [DR:D06783], Scutellaria root [DR:D06688], Jujube [DR:D06758], (Ginseng [DR:D06772] | Panax rhizome [DR:D06760]), Oyster shell [DR:D06790], Longgu [DR:D06799], Ginger [DR:D06744], Rhubarb [DR:D06756]
REMARK      Therapeutic category: 5200
            Product: D06962<JP>
EFFICACY    Antihypertensive, Sedative-hypnotic
DBLINKS     PubChem: 51091304
///
ENTRY       D06963            Formula   Drug
NAME        Saikokeishikankyoto
COMPONENT   Bupleurum root [DR:D06727], Scutellaria root [DR:D06688], Trichosanthes root [DR:D06701], Cinnamon bark [DR:D06712], Oyster shell [DR:D06790], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06963<JP>
EFFICACY    Analeptic, Anhidrotic, Antipyretic, Antitussive, Blood replenishment, Emmenagogue, Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091305
///
ENTRY       D06964            Formula   Drug
NAME        Saikokeishito extract (JP18);
            Saikokeishito
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Peony root [DR:D06739], Jujube [DR:D06758], Ginseng [DR:D06772], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06964<JP>
EFFICACY    Analgesic, Anti-emetic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     PubChem: 51091306
///
ENTRY       D06965            Formula   Drug
NAME        Saikoseikanto
COMPONENT   Bupleurum root [DR:D06727], Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Rehmannia root [DR:D06736], Coptis rhizome [DR:D00092], Scutellaria root [DR:D06688], Phellodendron bark [DR:D06689], Gardenia fruit [DR:D06731], Platycodon root [DR:D06703], Forsythia fruit [DR:D04674], Peppermint [DR:D05431], Trichosanthes root [DR:D06701], Burdock fruit [DR:D06723], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06965<JP>
EFFICACY    Anti-inflammatory, Blood replenishment, Sedative
INTERACTION  
DBLINKS     PubChem: 51091307
///
ENTRY       D06966            Formula   Drug
NAME        Saibokuto extract (JP18);
            Saibokuto
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Scutellaria root [DR:D06688], Magnolia bark [DR:D06720], Jujube [DR:D06758], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Perilla herb [DR:D06755], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06966<JP>
EFFICACY    Antiasthmatic, Anti-inflammatory, Antitussive, Sedative
INTERACTION  
DBLINKS     PubChem: 51091308
///
ENTRY       D06967            Formula   Drug
NAME        San'oshashinto;
            San'osan
COMPONENT   Rhubarb [DR:D06756], Scutellaria root [DR:D06688], Coptis rhizome [DR:D00092]
REMARK      Therapeutic category: 5200
            Product: D06967<JP>
EFFICACY    Antihypertensive, Emmenagogue, Hemorrhoid, Hemostatic, Laxative
DBLINKS     PubChem: 51091309
///
ENTRY       D06968            Formula   Drug
NAME        Sansoninto
COMPONENT   Jujube seed [DR:D06734], Poria sclerotium [DR:D06783], Cnidium rhizome [DR:D06748], Anemarrhena rhizome [DR:D06761], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06968<JP>
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091310
///
ENTRY       D06969            Formula   Drug
NAME        Sammotsuogonto
COMPONENT   Rehmannia root [DR:D06736], Scutellaria root [DR:D06688], Sophora root [DR:D06710]
REMARK      Therapeutic category: 5200
            Product: D06969<JP>
EFFICACY    Antipyretic
DBLINKS     PubChem: 51091311
///
ENTRY       D06970            Formula   Drug
NAME        Jiinkokato
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Rehmannia root [DR:D06736], Ophiopogon tuber [DR:D06775], Citrus unshiu peel [DR:D06764], Asparagus tuber [DR:D06766], Anemarrhena rhizome [DR:D06761], Phellodendron bark [DR:D06689], Glycyrrhiza [DR:D04365], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06970<JP>
EFFICACY    Antitussive
INTERACTION  
DBLINKS     PubChem: 51091312
///
ENTRY       D06971            Formula   Drug
NAME        Jiinshihoto
COMPONENT   Cyperus rhizome [DR:D06719], Bupleurum root [DR:D06727], Lycium bark [DR:D06737], Peony root [DR:D06739], Anemarrhena rhizome [DR:D06761], Citrus unshiu peel [DR:D06764], Japanese angelica root [DR:D06768], Ophiopogon tuber [DR:D06775], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Fritillaria bulb [DR:D06774], Glycyrrhiza [DR:D04365], Peppermint [DR:D05431]
REMARK      Therapeutic category: 5200
            Product: D06971<JP>
EFFICACY    Antitussive, Expectorant
INTERACTION  
DBLINKS     PubChem: 51091313
///
ENTRY       D06972            Formula   Drug
NAME        Shiunkou
COMPONENT   Lithospermum root [DR:D04705], Japanese angelica root [DR:D06768], Sesame oil [DR:D03314], Lard [DR:D05301], (White beeswax [DR:D04969] | Yellow beewax [DR:D04968])
REMARK      Therapeutic category: 5200
            Product: D06972<JP>
EFFICACY    Wound healing
DBLINKS     PubChem: 51091314
///
ENTRY       D06973            Formula   Drug
NAME        Shigyakusan
COMPONENT   Bupleurum root [DR:D06727], Peony root [DR:D06739], Immature orange [DR:D06706], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06973<JP>
EFFICACY    Anti-inflammatory, Antisecretory (gastric acid), Sedative
INTERACTION  
DBLINKS     PubChem: 51091315
///
ENTRY       D06974            Formula   Drug
NAME        Shikunshito
COMPONENT   Ginseng [DR:D06772], Poria sclerotium [DR:D06783], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06974<JP>
EFFICACY    Antidiarrheal, Anti-emetic, Anti-inflammatory, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091316
///
ENTRY       D06975            Formula   Drug
NAME        Shishihakuhito
COMPONENT   Gardenia fruit [DR:D06731], Phellodendron bark [DR:D06689], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06975<JP>
EFFICACY    Antipruritic
INTERACTION  
DBLINKS     PubChem: 51091317
///
ENTRY       D06976            Formula   Drug
NAME        Shichimotsukokato
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Rehmannia root [DR:D06736], Uncaria hook [DR:D06762], Astragalus root [DR:D06687], Phellodendron bark [DR:D06689]
REMARK      Therapeutic category: 5200
            Product: D06976<JP>
EFFICACY    Antihypertensive
DBLINKS     PubChem: 51091318
///
ENTRY       D06977            Formula   Drug
NAME        Shimotsuto
COMPONENT   Rehmannia root [DR:D06736], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Japanese angelica root [DR:D06768]
REMARK      Therapeutic category: 5200
            Product: D06977<JP>
EFFICACY    Analeptic, Antihypertensive, Blood replenishment, Emmenagogue, Laxative
DBLINKS     PubChem: 51091319
///
ENTRY       D06978            Formula   Drug
NAME        Shakanzoto
COMPONENT   Rehmannia root [DR:D06736], Ophiopogon tuber [DR:D06775], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Ginseng [DR:D06772], Hemp fruit [DR:D06793], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], (Gelatin [DR:D00115] | Asini corii collas [DR:D06892])
REMARK      Therapeutic category: 5200
            Product: D06978<JP>
EFFICACY    Analeptic
INTERACTION  
DBLINKS     PubChem: 51091320
///
ENTRY       D06979            Formula   Drug
NAME        Shakuyakukanzoto extract (JP18);
            Shakuyakukanzoto
COMPONENT   Glycyrrhiza [DR:D04365], Peony root [DR:D06739]
REMARK      Therapeutic category: 5200
            Product: D06979<JP>
EFFICACY    Analgesic, Anticonvulsant, Hiccup stopper
INTERACTION  
DBLINKS     PubChem: 51091321
///
ENTRY       D06980            Formula   Drug
NAME        Shakuyakukanzobushito
COMPONENT   Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D06980<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antirheumatic
INTERACTION  
DBLINKS     PubChem: 51091322
///
ENTRY       D06981            Formula   Drug
NAME        Juzentaihoto extract (JP18);
            Juzentaihoto
COMPONENT   Astragalus root [DR:D06687], Japanese angelica root [DR:D06768], Peony root [DR:D06739], Poria sclerotium [DR:D06783], Ginseng [DR:D06772], Cinnamon bark [DR:D06712], Cnidium rhizome [DR:D06748], Glycyrrhiza [DR:D04365], Rehmannia root [DR:D06736], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06981<JP>
EFFICACY    Analeptic, Blood replenishment, Hemostatic
INTERACTION  
DBLINKS     PubChem: 51091323
///
ENTRY       D06982            Formula   Drug
NAME        Jumihaidokuto
COMPONENT   Bupleurum root [DR:D06727], Platycodon root [DR:D06703], Cnidium rhizome [DR:D06748], Poria sclerotium [DR:D06783], Glycyrrhiza [DR:D04365], Schizonepeta spike [DR:D06711], (Aralia rhizome [DR:D06909] | Angelica pubescens root [DR:D09550]), Ginger [DR:D06744], (Quercus cortex [DR:D06912] | Cherry bark [DR:D06893]), (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787])
REMARK      Therapeutic category: 5200
            Product: D06982<JP>
EFFICACY    Anti-acne, Anti-inflammatory, Pus discharge, Antifungal
INTERACTION  
DBLINKS     PubChem: 51091324
///
ENTRY       D06983            Formula   Drug
NAME        Junchoto
COMPONENT   Rehmannia root [DR:D06736], Japanese angelica root [DR:D06768], Rhubarb [DR:D06756], Peach kernel [DR:D06769], Magnolia bark [DR:D06720], Apricot kernel [DR:D06708], Scutellaria root [DR:D06688], Hemp fruit [DR:D06793], Glycyrrhiza [DR:D04365], Immature orange [DR:D06706]
REMARK      Therapeutic category: 5200
            Product: D06983<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 51091325
///
ENTRY       D06984            Formula   Drug
NAME        Shokenchuto
COMPONENT   Peony root [DR:D06739], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Malt extract [DR:D04960] | Saccharum granorum [DR:D06899])
REMARK      Therapeutic category: 5200
            Product: D06984<JP>
EFFICACY    Analgesic, Antidiarrheal, Anti-inflammatory, Antipyretic, Blood replenishment, Diuretic, Laxative, Sedative
INTERACTION  
DBLINKS     PubChem: 51091326
///
ENTRY       D06985            Formula   Drug
NAME        Shosaikoto extract (JP18);
            Shosaikoto
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Ginseng [DR:D06772], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06985<JP>
EFFICACY    Antiasthmatic, Anti-emetic, Anti-inflammatory, Antipyretic, Liver function improving, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091327
///
ENTRY       D06986            Formula   Drug
NAME        Shosaikotokakikyosekko
COMPONENT   Gypsum [DR:D01728], Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Platycodon root [DR:D06703], Jujube [DR:D06758], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06986<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091328
///
ENTRY       D06987            Formula   Drug
NAME        Shoseiryuto extract (JP18);
            Shoseiryuto
COMPONENT   Pinellia tuber [DR:D06778], Ephedra herb [DR:D06791], Cinnamon bark [DR:D06712], Schisandra fruit [DR:D06724], Peony root [DR:D06739], Asiasarum root [DR:D06728], Glycyrrhiza [DR:D04365], (Processed ginger [DR:D06702] | Ginger [DR:D06744])
REMARK      Therapeutic category: 5200
            Product: D06987<JP>
EFFICACY    Antiallergic, Antiasthmatic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091329
///
ENTRY       D06988            Formula   Drug
NAME        Shohangekabukuryoto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06988<JP>
EFFICACY    Anti-emetic
DBLINKS     PubChem: 51091330
///
ENTRY       D06989            Formula   Drug
NAME        Shofusan
COMPONENT   Japanese angelica root [DR:D06768], Rehmannia root [DR:D06736], Gypsum [DR:D01728], Atractylodes lancea rhizome [DR:D06752], Akebia stem [DR:D06794], Burdock fruit [DR:D06723], Anemarrhena rhizome [DR:D06761], Sesami semen [DR:D06901], Cicadae periostracum [DR:D06906], Sophora root [DR:D06710], Schizonepeta spike [DR:D06711], Glycyrrhiza [DR:D04365], (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787])
REMARK      Therapeutic category: 5200
            Product: D06989<JP>
EFFICACY    Anti-inflammatory, Antipruritic
INTERACTION  
DBLINKS     PubChem: 51091331
///
ENTRY       D06990            Formula   Drug
NAME        Shomakakkonto
COMPONENT   Pueraria root [DR:D06693], Peony root [DR:D06739], Cimicifuga rhizome [DR:D06745], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06990<JP>
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091332
///
ENTRY       D06991            Formula   Drug
NAME        Shireito
COMPONENT   Alisma rhizome [DR:D06759], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Polyporus sclerotium [DR:D06763]
REMARK      Therapeutic category: 5200
            Product: D06991<JP>
EFFICACY    Analgesic, Antiedemic, Anti-emetic, Anti-inflammatory, Diuretic
DBLINKS     PubChem: 51091333
///
ENTRY       D06992            Formula   Drug
NAME        Shin'iseihaito
COMPONENT   Anemarrhena rhizome [DR:D06761], Scutellaria root [DR:D06688], Magnolia flower [DR:D06746], Lilii bulbus [DR:D06911], Gardenia fruit [DR:D06731], Cimicifuga rhizome [DR:D06745], Ophiopogon tuber [DR:D06775], Gypsum [DR:D01728], Loquat leaf [DR:D06781]
REMARK      Therapeutic category: 5200
            Product: D06992<JP>
EFFICACY    Anti-inflammatory, Pus discharge
DBLINKS     PubChem: 51091334
///
ENTRY       D06993            Formula   Drug
NAME        Jinsoin
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Pueraria root [DR:D06693], Platycodon root [DR:D06703], Citrus unshiu peel [DR:D06764], Peucedani radix [DR:D06905], Jujube [DR:D06758], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Immature orange [DR:D06706], Perilla herb [DR:D06755], Ginger [DR:D06744], Saussurea root [DR:D06795]
REMARK      Therapeutic category: 5200
            Product: D06993<JP>
EFFICACY    Antitussive
INTERACTION  
DBLINKS     PubChem: 51091335
///
ENTRY       D06994            Formula   Drug
NAME        Shimpito
COMPONENT   Apricot kernel [DR:D06708], Bupleurum root [DR:D06727], Ephedra herb [DR:D06791], Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Perilla herb [DR:D06755], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06994<JP>
EFFICACY    Antiasthmatic, Anti-inflammatory, Antitussive, Expectorant
INTERACTION  
DBLINKS     PubChem: 51091336
///
ENTRY       D06995            Formula   Drug
NAME        Shimbuto extract (JP18);
            Shimbuto
COMPONENT   Poria sclerotium [DR:D06783], Peony root [DR:D06739], Ginger [DR:D06744], Processed aconite root [DR:D06784], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D06995<JP>
EFFICACY    Antidiarrheal, Antihypertensive, Anti-inflammatory, Antipruritic, Stomachic
DBLINKS     PubChem: 51091337
///
ENTRY       D06996            Formula   Drug
NAME        Seijobofuto
COMPONENT   Scutellaria root [DR:D06688], Platycodon root [DR:D06703], Gardenia fruit [DR:D06731], Cnidium rhizome [DR:D06748], Angelica dahurica root [DR:D06779], Forsythia fruit [DR:D04674], Coptis rhizome [DR:D00092], Glycyrrhiza [DR:D04365], Immature orange [DR:D06706], Schizonepeta spike [DR:D06711], Peppermint [DR:D05431], (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787])
REMARK      Therapeutic category: 5200
            Product: D06996<JP>
EFFICACY    Anti-acne
INTERACTION  
DBLINKS     PubChem: 51091338
///
ENTRY       D06997            Formula   Drug
NAME        Seishoekkito
COMPONENT   Atractylodes lancea rhizome [DR:D06752], Ginseng [DR:D06772], Ophiopogon tuber [DR:D06775], Astragalus root [DR:D06687], Citrus unshiu peel [DR:D06764], Japanese angelica root [DR:D06768], Phellodendron bark [DR:D06689], Glycyrrhiza [DR:D04365], Schisandra fruit [DR:D06724]
REMARK      Therapeutic category: 5200
            Product: D06997<JP>
EFFICACY    Analeptic, Antidiarrheal, Digestant
INTERACTION  
DBLINKS     PubChem: 51091339
///
ENTRY       D06998            Formula   Drug
NAME        Seishinrenshiin
COMPONENT   Nelumbo seed [DR:D06803], Ophiopogon tuber [DR:D06775], Poria sclerotium [DR:D06783], Scutellaria root [DR:D06688], Plantago seed [DR:D05525], Ginseng [DR:D06772], Astragalus root [DR:D06687], Lycium bark [DR:D06737], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D06998<JP>
EFFICACY    Analgesic, Antidysuria
INTERACTION  
DBLINKS     PubChem: 51091340
///
ENTRY       D06999            Formula   Drug
NAME        Seihaito
COMPONENT   Japanese angelica root [DR:D06768], Ophiopogon tuber [DR:D06775], Poria sclerotium [DR:D06783], Scutellaria root [DR:D06688], Platycodon root [DR:D06703], Apricot kernel [DR:D06708], Gardenia fruit [DR:D06731], Mulberry bark [DR:D06753], Jujube [DR:D06758], Citrus unshiu peel [DR:D06764], Bambusae caulis [DR:D06907], Asparagus tuber [DR:D06766], Fritillaria bulb [DR:D06774], Glycyrrhiza [DR:D04365], Schisandra fruit [DR:D06724], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D06999<JP>
EFFICACY    Antitussive, Expectorant
INTERACTION  
DBLINKS     PubChem: 51091341
///
ENTRY       D07000            Formula   Drug
NAME        Senkyuchachosan
COMPONENT   Cyperus rhizome [DR:D06719], Cnidium rhizome [DR:D06748], Schizonepeta spike [DR:D06711], Peppermint [DR:D05431], Angelica dahurica root [DR:D06779], Saposhnikovia root [DR:D06787], Notopterygium [DR:D06707], Glycyrrhiza [DR:D04365], Theae folium [DR:D06903]
REMARK      Therapeutic category: 5200
            Product: D07000<JP>
EFFICACY    Analgesic, Emmenagogue
INTERACTION  
DBLINKS     PubChem: 51091342
///
ENTRY       D07001            Formula   Drug
NAME        Sokeikakketsuto
COMPONENT   Peony root [DR:D06739], Rehmannia root [DR:D06736], Cnidium rhizome [DR:D06748], Japanese angelica root [DR:D06768], Peach kernel [DR:D06769], Poria sclerotium [DR:D06783], Achyranthes root [DR:D06722], Citrus unshiu peel [DR:D06764], Sinomenium stem [DR:D06785], Japanese gentian [DR:D06800], Clematis root [DR:D06694], Notopterygium [DR:D06707], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Angelica dahurica root [DR:D06779], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787])
REMARK      Therapeutic category: 5200
            Product: D07001<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091343
///
ENTRY       D07002            Formula   Drug
NAME        Daiobotampito
COMPONENT   Peach kernel [DR:D06769], Moutan bark [DR:D06788], Rhubarb [DR:D06756], Benincasa seed [DR:D06767], (Sodium sulfate [DR:D05877] | Sodium sulfate, dried [DR:D01732])
REMARK      Therapeutic category: 5200
            Product: D07002<JP>
EFFICACY    Anti-inflammatory (dermal), Emmenagogue, Hemorrhoid, Laxative
DBLINKS     PubChem: 51091344
///
ENTRY       D07003            Formula   Drug
NAME        Daikenchuto
COMPONENT   Zanthoxylum fruit [DR:D06733], Ginseng [DR:D06772], Processed ginger [DR:D06702], (Powdered candy | Koi [DR:D06899])
REMARK      Therapeutic category: 5200
            Product: D07003<JP>
EFFICACY    Analgesic, Antidiarrheal, Anti-emetic, Anti-inflammatory, Antiperistaltic, Laxative
DBLINKS     PubChem: 51091345
///
ENTRY       D07004            Formula   Drug
NAME        Daisaikoto extract (JP18);
            Daisaiko
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Peony root [DR:D06739], Jujube [DR:D06758], Immature orange [DR:D06706], Rhubarb [DR:D06756], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07004<JP>
EFFICACY    Antihypertensive
DBLINKS     PubChem: 51091346
///
ENTRY       D07005            Formula   Drug
NAME        Daisaikotokyodaio
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Ginger [DR:D06744], Immature orange [DR:D06706], Scutellaria root [DR:D06688], Peony root [DR:D06739], Jujube [DR:D06758]
REMARK      Therapeutic category: 5200
            Product: D07005<JP>
EFFICACY    Analgesic, Antiasthmatic, Antihypertensive, Anti-inflammatory, Sedative-hypnotic
DBLINKS     PubChem: 51091347
///
ENTRY       D07006            Formula   Drug
NAME        Daijokito
COMPONENT   Magnolia bark [DR:D06720], Rhubarb [DR:D06756], Immature orange [DR:D06706], Sodium sulfate, dried [DR:D01732]
REMARK      Therapeutic category: 5200
            Product: D07006<JP>
EFFICACY    Antihypertensive, Laxative, Sedative
DBLINKS     PubChem: 51091348
///
ENTRY       D07007            Formula   Drug
NAME        Daibofuto
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Rehmannia root [DR:D06736], Astragalus root [DR:D06687], Eucommia bark [DR:D06770], Ginseng [DR:D06772], Achyranthes root [DR:D06722], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Notopterygium [DR:D06707], Cnidium rhizome [DR:D06748], Processed aconite root [DR:D06784], (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787]), (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), (Processed ginger [DR:D06702] | Ginger [DR:D06744])
REMARK      Therapeutic category: 5200
            Product: D07007<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antirheumatic, Gout suppressant
INTERACTION  
DBLINKS     PubChem: 51091349
///
ENTRY       D07008            Formula   Drug
NAME        Chikujountanto
COMPONENT   Pinellia tuber [DR:D06778], Bupleurum root [DR:D06727], Ophiopogon tuber [DR:D06775], Poria sclerotium [DR:D06783], Bambusae caulis [DR:D06907], Platycodon root [DR:D06703], Immature orange [DR:D06706], Cyperus rhizome [DR:D06719], Citrus unshiu peel [DR:D06764], Coptis rhizome [DR:D00092], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Ginseng [DR:D06772]
REMARK      Therapeutic category: 5200
            Product: D07008<JP>
EFFICACY    Antipyretic, Antitussive, Expectorant, Sedative
INTERACTION  
DBLINKS     PubChem: 51091350
///
ENTRY       D07009            Formula   Drug
NAME        Jidabokuippo
COMPONENT   Cinnamon bark [DR:D06712], Cnidium rhizome [DR:D06748], Nuphar rhizome [DR:D06749], Quercus cortex [DR:D06912], Glycyrrhiza [DR:D04365], Rhubarb [DR:D06756], Clove [DR:D03570]
REMARK      Therapeutic category: 5200
            Product: D07009<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091351
///
ENTRY       D07010            Formula   Drug
NAME        Jizusoippo
COMPONENT   Cnidium rhizome [DR:D06748], Atractylodes lancea rhizome [DR:D06752], Forsythia fruit [DR:D04674], Saposhnikovia root [DR:D06787], Lonicera leaf and stem [DR:D06773], Glycyrrhiza [DR:D04365], Schizonepeta spike [DR:D06711], Safflower [DR:D06717], Rhubarb [DR:D06756]
REMARK      Therapeutic category: 5200
            Product: D07010<JP>
EFFICACY    Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091352
///
ENTRY       D07011            Formula   Drug
NAME        Choijokito
COMPONENT   Rhubarb [DR:D06756], Glycyrrhiza [DR:D04365], Sodium sulfate, dried [DR:D01732]
REMARK      Therapeutic category: 5200
            Product: D07011<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 51091353
///
ENTRY       D07012            Formula   Drug
NAME        Chotosan extract (JP18);
            Chotosan
COMPONENT   Pinellia tuber [DR:D06778], Ophiopogon tuber [DR:D06775], Poria sclerotium [DR:D06783], Uncaria hook [DR:D06762], Ginseng [DR:D06772], Saposhnikovia root [DR:D06787], Chrysanthemum flower [DR:D06704], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Gypsum [DR:D01728], Citrus unshiu peel [DR:D06764]
REMARK      Therapeutic category: 5200
            Product: D07012<JP>
EFFICACY    Antihypertensive
INTERACTION  
DBLINKS     PubChem: 51091354
///
ENTRY       D07013            Formula   Drug
NAME        Choyoto
COMPONENT   Coix seed [DR:D06798], Benincasa seed [DR:D06767], Peach kernel [DR:D06769], Moutan bark [DR:D06788]
REMARK      Therapeutic category: 5200
            Product: D07013<JP>
EFFICACY    Analgesic
DBLINKS     PubChem: 51091355
///
ENTRY       D07014            Formula   Drug
NAME        Choreito
COMPONENT   Polyporus sclerotium [DR:D06763], Poria sclerotium [DR:D06783], Alisma rhizome [DR:D06759], Talcum crystallinum [DR:D06895], (Gelatin [DR:D00115] | Asini corii collas [DR:D06892])
REMARK      Therapeutic category: 5200
            Product: D07014<JP>
EFFICACY    Analgesic, Antidiarrheal, Antidysuria, Antiedemic, Anti-inflammatory, Diuretic
DBLINKS     PubChem: 51091356
///
ENTRY       D07015            Formula   Drug
NAME        Choreitogoshimotsuto
COMPONENT   Rehmannia root [DR:D06736], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Alisma rhizome [DR:D06759], Polyporus sclerotium [DR:D06763], Japanese angelica root [DR:D06768], Poria sclerotium [DR:D06783], Asini corii collas [DR:D06892], Talcum crystallinum [DR:D06895]
REMARK      Therapeutic category: 5200
            Product: D07015<JP>
EFFICACY    Analgesic, Antidysuria
DBLINKS     PubChem: 51091357
///
ENTRY       D07016            Formula   Drug
NAME        Tsudosan
COMPONENT   Japanese angelica root [DR:D06768], Rhubarb [DR:D06756], Immature orange [DR:D06706], Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Akebia stem [DR:D06794], Safflower [DR:D06717], Sappan wood [DR:D06754], Glycyrrhiza [DR:D04365], (Sodium sulfate [DR:D05877] | Sodium sulfate, dried [DR:D01732])
REMARK      Therapeutic category: 5200
            Product: D07016<JP>
EFFICACY    Analgesic, Antihypertensive, Emmenagogue, Laxative
INTERACTION  
DBLINKS     PubChem: 51091358
///
ENTRY       D07017            Formula   Drug
NAME        Tokakujokito extract (JP18)
COMPONENT   Peach kernel [DR:D06769], Cinnamon bark [DR:D06712], Rhubarb [DR:D06756], Glycyrrhiza [DR:D04365], (Sodium sulfate [DR:D05877] | Sodium sulfate, dried [DR:D01732])
REMARK      Therapeutic category: 5200
            Product: D07017<JP>
EFFICACY    Antihypertensive, Emmenagogue, Laxative
INTERACTION  
DBLINKS     PubChem: 51091359
///
ENTRY       D07018            Formula   Drug
NAME        Tokiinshi
COMPONENT   Japanese angelica root [DR:D06768], Rehmannia root [DR:D06736], Tribulus fruit [DR:D06738], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], (Saposhnikovia root [DR:D06787] | Glehnia root [DR:D06777]), Polygonum root [DR:D06697], Astragalus root [DR:D06687], Schizonepeta spike [DR:D06711], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07018<JP>
EFFICACY    Anti-inflammatory, Antipruritic
INTERACTION  
DBLINKS     PubChem: 51091360
///
ENTRY       D07019            Formula   Drug
NAME        Tokikenchuto
COMPONENT   Peony root [DR:D06739], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Japanese angelica root [DR:D06768], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07019<JP>
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 51091361
///
ENTRY       D07020            Formula   Drug
NAME        Tokishigyakukagoshuyushokyoto
COMPONENT   Jujube [DR:D06758], Cinnamon bark [DR:D06712], Peony root [DR:D06739], Japanese angelica root [DR:D06768], Akebia stem [DR:D06794], Glycyrrhiza [DR:D04365], Evodia fruit [DR:D00173], Asiasarum root [DR:D06728], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07020<JP>
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 51091362
///
ENTRY       D07021            Formula   Drug
NAME        Tokishakuyakusan extract (JP18);
            Tokishakuyakusan
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Poria sclerotium [DR:D06783], Alisma rhizome [DR:D06759], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07021<JP>
EFFICACY    Analeptic, Analgesic, Anti-inflammatory, Blood replenishment, Diuretic, Emmenagogue
DBLINKS     PubChem: 51091363
///
ENTRY       D07022            Formula   Drug
NAME        Tokishakuyakusankabushi;
            Tokishakuyakukabushi
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Poria sclerotium [DR:D06783], Atractylodes rhizome [DR:D06780], Alisma rhizome [DR:D06759], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D07022<JP>
EFFICACY    Analeptic, Analgesic, Anti-inflammatory, Blood replenishment, Emmenagogue
DBLINKS     PubChem: 51091364
///
ENTRY       D07023            Formula   Drug
NAME        Tokito
COMPONENT   Japanese angelica root [DR:D06768], Pinellia tuber [DR:D06778], Cinnamon bark [DR:D06712], Magnolia bark [DR:D06720], Peony root [DR:D06739], Ginseng [DR:D06772], Astragalus root [DR:D06687], Zanthoxylum fruit [DR:D06733], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07023<JP>
EFFICACY    Analgesic, Antipyretic
INTERACTION  
DBLINKS     PubChem: 51091365
///
ENTRY       D07024            Formula   Drug
NAME        Nijutsuto
COMPONENT   Pinellia tuber [DR:D06778], Atractylodes lancea rhizome [DR:D06752], Scutellaria root [DR:D06688], Cyperus rhizome [DR:D06719], Citrus unshiu peel [DR:D06764], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Clematis root [DR:D06694], Arisaematis tuber [DR:D06908], Notopterygium [DR:D06707], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07024<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091366
///
ENTRY       D07025            Formula   Drug
NAME        Nichinto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07025<JP>
EFFICACY    Anti-emetic
INTERACTION  
DBLINKS     PubChem: 51091367
///
ENTRY       D07026            Formula   Drug
NAME        Nyoshinsan
COMPONENT   Cyperus rhizome [DR:D06719], Cnidium rhizome [DR:D06748], Atractylodes lancea rhizome [DR:D06752], Japanese angelica root [DR:D06768], Scutellaria root [DR:D06688], Cinnamon bark [DR:D06712], Ginseng [DR:D06772], Areca [DR:D06782], Coptis rhizome [DR:D00092], Glycyrrhiza [DR:D04365], Clove [DR:D03570], Saussurea root [DR:D06795]
REMARK      Therapeutic category: 5200
            Product: D07026<JP>
EFFICACY    Blood replenishment, Emmenagogue, Sedative
INTERACTION  
DBLINKS     PubChem: 51091368
///
ENTRY       D07027            Formula   Drug
NAME        Ninjinto;
            Richugan
COMPONENT   Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Processed ginger [DR:D06702], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07027<JP>
EFFICACY    Analgesic, Antidiarrheal, Anti-emetic, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091369
///
ENTRY       D07028            Formula   Drug
NAME        Ninjinyoeito
COMPONENT   Ginseng [DR:D06772], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Japanese angelica root [DR:D06768], Poria sclerotium [DR:D06783], Rehmannia root [DR:D06736], Cinnamon bark [DR:D06712], Citrus unshiu peel [DR:D06764], Peony root [DR:D06739], Polygala root [DR:D06690], Schisandra fruit [DR:D06724], Glycyrrhiza [DR:D04365], Astragalus root [DR:D06687]
REMARK      Therapeutic category: 5200
            Product: D07028<JP>
EFFICACY    Analeptic, Anhidrotic, Antipyretic, Blood replenishment, Laxative, Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091370
///
ENTRY       D07029            Formula   Drug
NAME        Hainosankyuto
COMPONENT   Platycodon root [DR:D06703], Jujube [DR:D06758], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Immature orange [DR:D06706], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07029<JP>
EFFICACY    Anti-inflammatory, Pus discharge
INTERACTION  
DBLINKS     PubChem: 51091371
///
ENTRY       D07030            Formula   Drug
NAME        Bakumondoto extract (JP18);
            Bakumondoto
COMPONENT   Ophiopogon tuber [DR:D06775], Pinellia tuber [DR:D06778], Oryzae semen [DR:D06900], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772]
REMARK      Therapeutic category: 5200
            Product: D07030<JP>
EFFICACY    Antiasthmatic, Anti-inflammatory, Antitussive, Expectorant
INTERACTION  
DBLINKS     PubChem: 51091372
///
ENTRY       D07031            Formula   Drug
NAME        Hachimijiogan extract (JP18);
            Hachimijiogan;
            Hachimigan
COMPONENT   Rehmannia root [DR:D06736], Cornus fruit [DR:D06732], Dioscorea rhizome [DR:D06735], Alisma rhizome [DR:D06759], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Cinnamon bark [DR:D06712], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D07031<JP>
EFFICACY    Analgesic, Antidiabetic, Antiedemic, Antihypertensive, Anti-inflammatory, Antipruritic, Diuretic
DBLINKS     PubChem: 51091373
///
ENTRY       D07032            Formula   Drug
NAME        Hangekobokuto extract (JP18);
            Hangekobokuto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Magnolia bark [DR:D06720], Perilla herb [DR:D06755], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07032<JP>
EFFICACY    Analgesic, Antiasthmatic, Antiedemic, Anti-emetic, Anti-inflammatory, Antitussive, Sedative-hypnotic, Stomachic
DBLINKS     PubChem: 51091374
///
ENTRY       D07033            Formula   Drug
NAME        Hangeshashinto extract (JP18);
            Hangeshashinto
COMPONENT   Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772], Coptis rhizome [DR:D00092], (Processed ginger [DR:D06702] | Ginger [DR:D06744])
REMARK      Therapeutic category: 5200
            Product: D07033<JP>
EFFICACY    Anti-inflammatory, Digestant, Sedative, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091375
///
ENTRY       D07034            Formula   Drug
NAME        Hangebyakujutsutemmato
COMPONENT   Pinellia tuber [DR:D06778], Atractylodes rhizome [DR:D06780], Citrus unshiu peel [DR:D06764], Poria sclerotium [DR:D06783], Gastrodia tuber [DR:D06765], Hordei fructus germinatus [DR:D06910], Astragalus root [DR:D06687], Ginseng [DR:D06772], Alisma rhizome [DR:D06759], Phellodendron bark [DR:D06689], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07034<JP>
EFFICACY    Analgesic, Anti-emetic, Antivertigo, Sedative, Stomachic
DBLINKS     PubChem: 51091376
///
ENTRY       D07035            Formula   Drug
NAME        Byakkokaninjinto extract (JP18);
            Byakkokaninjinto
COMPONENT   Gypsum [DR:D01728], Anemarrhena rhizome [DR:D06761], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772], Oryzae semen [DR:D06900]
REMARK      Therapeutic category: 5200
            Product: D07035<JP>
EFFICACY    Anti-inflammatory, Antipruritic, Antipyretic
INTERACTION  
DBLINKS     PubChem: 51091377
///
ENTRY       D07036            Formula   Drug
NAME        Bukuryoin
COMPONENT   Poria sclerotium [DR:D06783], Ginger [DR:D06744], Citrus unshiu peel [DR:D06764], Ginseng [DR:D06772], Immature orange [DR:D06706], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07036<JP>
EFFICACY    Anti-inflammatory, Digestant, Stomachic
DBLINKS     PubChem: 51091378
///
ENTRY       D07037            Formula   Drug
NAME        Bukuryoingohangekobokuto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Atractylodes lancea rhizome [DR:D06752], Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Ginseng [DR:D06772], Perilla herb [DR:D06755], Immature orange [DR:D06706], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07037<JP>
EFFICACY    Anti-emetic, Anti-inflammatory, Sedative
DBLINKS     PubChem: 51091379
///
ENTRY       D07038            Formula   Drug
NAME        Bushirichuto;
            Bushininjinto
COMPONENT   Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Processed ginger [DR:D06702], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D07038<JP>
EFFICACY    Stomachic
INTERACTION  
DBLINKS     PubChem: 51091380
///
ENTRY       D07039            Formula   Drug
NAME        Heiisan
COMPONENT   Atractylodes lancea rhizome [DR:D06752], Magnolia bark [DR:D06720], (Citrus unshiu peel [DR:D06764] | Bitter orange peel [DR:D04388]), Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Ginger [DR:D06744]
REMARK      Therapeutic category: 5200
            Product: D07039<JP>
EFFICACY    Digestant, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091381
///
ENTRY       D07040            Formula   Drug
NAME        Boiogito extract (JP18)
COMPONENT   Sinomenium stem [DR:D06785], Astragalus root [DR:D06687], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07040<JP>
EFFICACY    Anhidrotic, Antiedemic, Anti-inflammatory, Diuretic, Emmenagogue
INTERACTION  
DBLINKS     PubChem: 51091382
///
ENTRY       D07041            Formula   Drug
NAME        Bofutsushosan extract (JP18)
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Gardenia fruit [DR:D06731], Forsythia fruit [DR:D04674], Peppermint [DR:D05431], Schizonepeta spike [DR:D06711], Ephedra herb [DR:D06791], Rhubarb [DR:D06756], Atractylodes rhizome [DR:D06780], Platycodon root [DR:D06703], Scutellaria root [DR:D06688], Glycyrrhiza [DR:D04365], Gypsum [DR:D01728], Talcum crystallinum [DR:D06895], Ginger [DR:D06744], (Glehnia root [DR:D06777] | Saposhnikovia root [DR:D06787]), (Sodium sulfate [DR:D05877] | Sodium sulfate, dried [DR:D01732])
REMARK      Therapeutic category: 5200
            Product: D07041<JP>
EFFICACY    Antihypertensive
INTERACTION  
DBLINKS     PubChem: 51091383
///
ENTRY       D07042            Formula   Drug
NAME        Maoto extract (JP18);
            Maoto
COMPONENT   Ephedra herb [DR:D06791], Apricot kernel [DR:D06708], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07042<JP>
EFFICACY    Analgesic, Antiasthmatic, Antipyretic, Antirheumatic
INTERACTION  
DBLINKS     PubChem: 51091384
///
ENTRY       D07043            Formula   Drug
NAME        Maobushisaishinto
COMPONENT   Ephedra herb [DR:D06791], Asiasarum root [DR:D06728], Processed aconite root [DR:D06784]
REMARK      Therapeutic category: 5200
            Product: D07043<JP>
EFFICACY    Anti-inflammatory, Antipyretic, Antitussive
INTERACTION  
DBLINKS     PubChem: 51091385
///
ENTRY       D07044            Formula   Drug
NAME        Makyokansekito
COMPONENT   Gypsum [DR:D01728], Apricot kernel [DR:D06708], Ephedra herb [DR:D06791], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07044<JP>
EFFICACY    Antiasthmatic
INTERACTION  
DBLINKS     PubChem: 51091386
///
ENTRY       D07045            Formula   Drug
NAME        Makyoyokukanto
COMPONENT   Ephedra herb [DR:D06791], Apricot kernel [DR:D06708], Coix seed [DR:D06798], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07045<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antirheumatic, Wart removal
INTERACTION  
DBLINKS     PubChem: 51091387
///
ENTRY       D07046            Formula   Drug
NAME        Mashiningan
COMPONENT   Hemp fruit [DR:D06793], Magnolia bark [DR:D06720], Immature orange [DR:D06706], Peony root [DR:D06739], Apricot kernel [DR:D06708], Rhubarb [DR:D06756]
REMARK      Therapeutic category: 5200
            Product: D07046<JP>
EFFICACY    Laxative, Hemorrhoid
DBLINKS     PubChem: 51091388
///
ENTRY       D07047            Formula   Drug
NAME        Mokuboito
COMPONENT   Sinomenium stem [DR:D06785], Cinnamon bark [DR:D06712], (Ginseng [DR:D06772] | Panax rhizome [DR:D06760]), Gypsum [DR:D01728]
REMARK      Therapeutic category: 5200
            Product: D07047<JP>
EFFICACY    Antiasthmatic, Antiedemic
DBLINKS     PubChem: 51091389
///
ENTRY       D07048            Formula   Drug
NAME        Yokuininto
COMPONENT   Ephedra herb [DR:D06791], Japanese angelica root [DR:D06768], Coix seed [DR:D06798], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], (Cinnamon bark [DR:D06712] | Cinnamon branch [DR:D10232]), (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07048<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 51091390
///
ENTRY       D07049            Formula   Drug
NAME        Yokukansan extract (JP18)
COMPONENT   Poria sclerotium [DR:D06783], Cnidium rhizome [DR:D06748], Uncaria hook [DR:D06762], Japanese angelica root [DR:D06768], Bupleurum root [DR:D06727], Glycyrrhiza [DR:D04365], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07049<JP>
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091391
///
ENTRY       D07050            Formula   Drug
NAME        Yokukansankachimpihange
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Cnidium rhizome [DR:D06748], Citrus unshiu peel [DR:D06764], Japanese angelica root [DR:D06768], Uncaria hook [DR:D06762], Bupleurum root [DR:D06727], Glycyrrhiza [DR:D04365], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07050<JP>
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     PubChem: 51091392
///
ENTRY       D07051            Formula   Drug
NAME        Rikkunshito extract (JP18);
            Rikkunshito
COMPONENT   Ginseng [DR:D06772], Poria sclerotium [DR:D06783], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752])
REMARK      Therapeutic category: 5200
            Product: D07051<JP>
EFFICACY    Analgesic, Anti-emetic, Anti-inflammatory, Digestant, Stomachic
INTERACTION  
DBLINKS     PubChem: 51091393
///
ENTRY       D07052            Formula   Drug
NAME        Rikkosan
COMPONENT   Asiasarum root [DR:D06728], Cimicifuga rhizome [DR:D06745], Saposhnikovia root [DR:D06787], Glycyrrhiza [DR:D04365], Japanese gentian [DR:D06800]
REMARK      Therapeutic category: 5200
            Product: D07052<JP>
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 51091394
///
ENTRY       D07053            Formula   Drug
NAME        Ryutanshakanto
COMPONENT   Japanese angelica root [DR:D06768], Rehmannia root [DR:D06736], Akebia stem [DR:D06794], Scutellaria root [DR:D06688], Alisma rhizome [DR:D06759], Plantago seed [DR:D05525], Japanese gentian [DR:D06800], Gardenia fruit [DR:D06731], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07053<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipruritic, Diuretic
INTERACTION  
DBLINKS     PubChem: 51091395
///
ENTRY       D07054            Formula   Drug
NAME        Ryokankyomishingeninto
COMPONENT   Poria sclerotium [DR:D06783], Apricot kernel [DR:D06708], Pinellia tuber [DR:D06778], Asiasarum root [DR:D06728], (Processed ginger [DR:D06702] | Ginger [DR:D06744]), Glycyrrhiza [DR:D04365], Schisandra fruit [DR:D06724]
REMARK      Therapeutic category: 5200
            Product: D07054<JP>
EFFICACY    Antiasthmatic, Antitussive, Expectorant
INTERACTION  
DBLINKS     PubChem: 51091396
///
ENTRY       D07055            Formula   Drug
NAME        Ryokyojutsukanto
COMPONENT   Poria sclerotium [DR:D06783], Atractylodes rhizome [DR:D06780], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365]
REMARK      Therapeutic category: 5200
            Product: D07055<JP>
EFFICACY    Analgesic, Diuretic
INTERACTION  
DBLINKS     PubChem: 51091397
///
ENTRY       D07056            Formula   Drug
NAME        Rokumigan;
            Rokumijiogan
COMPONENT   Rehmannia root [DR:D06736], Cornus fruit [DR:D06732], Dioscorea rhizome [DR:D06735], Alisma rhizome [DR:D06759], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788]
REMARK      Therapeutic category: 5200
            Product: D07056<JP>
EFFICACY    Antidysuria, Antiedemic, Antipruritic, Diuretic
DBLINKS     PubChem: 51091398
///
ENTRY       D07057                      Drug
NAME        Abacavir (INN)
FORMULA     C14H18N6O
EXACT_MASS  286.1542
MOL_WEIGHT  286.3323
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      Same as: C07624
            ATC code: J05AF06
            Chemical structure group: DG00660
            Product (DG00660): D00891<JP/US>
            Product (mixture): D10838<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 136470-78-5
            PubChem: 51091399
            ChEBI: 421707
            PDB-CCD: 1KX
            LigandBox: D07057
ATOM        21
            1   C8y C    23.8170  -14.6900
            2   C8y C    23.7804  -16.2205
            3   C8y C    25.0169  -14.0352
            4   N5x N    22.6209  -14.2394
            5   N4y N    22.5468  -16.6128
            6   N5x N    24.9874  -16.9825
            7   N1b N    24.9742  -12.6601
            8   N5x N    26.2927  -14.8134
            9   C8x C    21.7300  -15.3835
            10  C1y C    21.3918  -17.5530
            11  C8y C    26.3325  -16.2972
            12  C1y C    26.2749  -11.9849
            13  C1x C    20.2274  -16.7385
            14  C2x C    21.0014  -18.8162
            15  N1a N    27.4571  -17.0274
            16  C1x C    27.6665  -12.0101
            17  C1x C    26.9828  -10.7806
            18  C1y C    19.1513  -17.5594
            19  C2x C    19.6159  -18.8564
            20  C1b C    17.8359  -17.1879
            21  O1a O    16.7496  -18.0561
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9    10   5 1 #Up
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 1 #Up
            20   20  21 1
            21    5   9 1
            22    8  11 1
            23   16  17 1
            24   18  19 1
///
ENTRY       D07058                      Drug
NAME        Acamprosate (INN);
            Aotal (TN)
FORMULA     C5H11NO4S
EXACT_MASS  181.0409
MOL_WEIGHT  181.2101
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      ATC code: N07BB03
            Chemical structure group: DG00996
            Product (DG00996): D02780<JP/US>
EFFICACY    Antialcohol dependence, NMDA receptor antagonist
COMMENT     Alcohol withdrawal agent
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 77337-76-9
            PubChem: 51091400
            ChEBI: 51041
            LigandBox: D07058
            NIKKAJI: J309.380H
ATOM        11
            1   C1a C    26.3833  -17.1326
            2   C5a C    27.5817  -17.8244
            3   N1b N    28.7800  -17.1326
            4   C1b C    29.9783  -17.8244
            5   C1b C    31.1766  -17.1326
            6   C1b C    32.3750  -17.8244
            7   S4a S    33.5734  -17.1326
            8   O5a O    27.5817  -19.2082
            9   O1d O    34.7858  -17.8327
            10  O1d O    34.7858  -16.4326
            11  O1d O    32.3609  -16.4326
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     7   9 1
            9     7  10 2
            10    7  11 2
///
ENTRY       D07059                      Drug
NAME        Acecarbromal (INN);
            Paxarel (TN)
FORMULA     C9H15BrN2O3
EXACT_MASS  278.0266
MOL_WEIGHT  279.131
EFFICACY    Sedative-hypnotic
DBLINKS     CAS: 77-66-7
            PubChem: 51091401
            LigandBox: D07059
            NIKKAJI: J4.211K
ATOM        15
            1   C1d C    25.6200  -18.4100
            2   C5a C    26.8800  -17.7100
            3   N1b N    28.0700  -18.4100
            4   C5a C    29.2600  -17.7100
            5   N1b N    30.5200  -18.4100
            6   O5a O    29.2600  -16.3100
            7   O5a O    26.8800  -16.3100
            8   C1b C    24.4300  -17.7100
            9   C1a C    23.2400  -18.4100
            10  C1b C    25.6200  -19.8100
            11  C1a C    24.4300  -20.5100
            12  X   Br   25.6200  -17.0100
            13  C5a C    31.7207  -17.6901
            14  C1a C    32.9446  -18.3700
            15  O5a O    31.6978  -16.3101
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     2   7 2
            7     1   8 1
            8     8   9 1
            9     1  10 1
            10   10  11 1
            11    1  12 1
            12    5  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       D07060                      Drug
NAME        Succinylsulfathiazole (INN)
FORMULA     C13H13N3O5S2
EXACT_MASS  355.0297
MOL_WEIGHT  355.3894
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C11745
            ATC code: A07AB04
            Chemical structure group: DG00088
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
            Active form of prodrug: Sulfathiazole [DR:D01047]
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 116-43-8
            PubChem: 51091402
            ChEBI: 9309
            LigandBox: D07060
            NIKKAJI: J5.280I
ATOM        23
            1   O6a O    15.4700  -26.3200
            2   C6a C    16.6824  -27.0200
            3   C1b C    17.8779  -26.3296
            4   O6a O    16.6825  -28.4198
            5   C1b C    19.0653  -27.0151
            6   C5a C    20.2565  -26.3271
            7   N1b N    21.4460  -27.0138
            8   O5a O    20.2565  -24.9203
            9   C8y C    22.6361  -26.3265
            10  C8x C    23.8262  -27.0135
            11  C8x C    25.0386  -26.3134
            12  C8y C    25.0385  -24.9134
            13  C8x C    23.8485  -24.2264
            14  C8x C    22.6361  -24.9265
            15  S4a S    26.2640  -24.2056
            16  N1b N    27.4721  -24.9029
            17  O3c O    27.4596  -23.5151
            18  C8y C    28.7135  -24.3358
            19  N5x N    30.0218  -24.7704
            20  C8x C    30.8394  -23.6604
            21  C8x C    30.0364  -22.5398
            22  S2x S    28.7226  -22.9572
            23  O3c O    25.2028  -23.2908
BOND        24
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   18  22 1
            24   15  23 2
///
ENTRY       D07061                      Drug
NAME        Acediasulfone sodium (INN);
            Dermac jabon (TN)
FORMULA     C14H13N2O4S. Na
EXACT_MASS  328.0494
MOL_WEIGHT  328.3188
EFFICACY    Antibacterial, Antimalarial
COMMENT     Sulfonamide derivative
            Active form of prodrug: Dapsone [DR:D00592]
DBLINKS     CAS: 127-60-6
            PubChem: 51091403
            LigandBox: D07061
            NIKKAJI: J184.359A
ATOM        22
            1   C8x C    28.0000  -16.3800
            2   C8x C    26.7876  -17.0800
            3   C8y C    26.7876  -18.4800
            4   C8x C    28.0000  -19.1800
            5   C8x C    29.2124  -18.4800
            6   C8y C    29.2124  -17.0800
            7   C8x C    31.6373  -18.4800
            8   C8y C    31.6373  -17.0800
            9   S4a S    30.4249  -16.3800
            10  C8x C    32.8497  -19.1800
            11  C8y C    34.0622  -18.4800
            12  C8x C    34.0622  -17.0800
            13  C8x C    32.8497  -16.3800
            14  O3c O    31.6373  -15.6800
            15  O3c O    29.2124  -15.6800
            16  N1b N    35.2746  -19.1800
            17  C1b C    36.4870  -18.4800
            18  C6a C    37.6995  -19.1800
            19  N1a N    25.5751  -19.1800
            20  O6a O    38.9346  -18.4665 #-
            21  O6a O    37.6997  -20.5797
            22  Z   Na   40.5300  -18.5500 #+
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     6   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16    9  15 2
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20    3  19 1
            21   18  20 1
            22   18  21 2
///
ENTRY       D07062                      Drug
NAME        Acefylline piperazine (INN);
            Epicophylline (TN)
FORMULA     C9H10N4O4. (C4H10N2)x
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA09
EFFICACY    Bronchodilator, Cardiotonic, Diuretic
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 18833-13-1
            PubChem: 51091404
            LigandBox: D07062
            NIKKAJI: J231.297B
ATOM        23
            1   C8y C    22.1900  -19.5300
            2   N4y N    22.1900  -18.1300
            3   C8y C    21.0000  -17.4300
            4   C8y C    19.7400  -18.1300
            5   C8y C    19.7400  -19.5300
            6   N4y N    21.0000  -20.2300
            7   N4y N    18.4100  -17.7100
            8   C8x C    17.6400  -18.8300
            9   N5x N    18.4100  -19.9500
            10  O5x O    23.3800  -20.2300
            11  O5x O    21.0000  -16.0300
            12  C1a C    23.3800  -17.4300
            13  C1a C    21.0000  -21.6300
            14  C1b C    18.4100  -16.3100
            15  C6a C    17.2200  -15.6100
            16  O6a O    16.0300  -16.3100
            17  O6a O    17.2200  -14.2100
            18  C1x C    27.4400  -18.1300
            19  C1x C    27.4400  -19.5300
            20  N1x N    28.6300  -20.2300
            21  C1x C    29.8900  -19.5300
            22  C1x C    29.8900  -18.1300
            23  N1x N    28.6300  -17.4300
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 2
            12    3  11 2
            13    2  12 1
            14    6  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
BRACKET     1    25.6200  -20.7200   25.6200  -16.9400
            1    31.5700  -16.9400   31.5700  -20.7200
            1  x
  ORIGINAL  1   18  19  20  21  22  23
  REPEAT    1 
///
ENTRY       D07063                      Drug
NAME        Aceglutamide (INN)
FORMULA     C7H12N2O4
EXACT_MASS  188.0797
MOL_WEIGHT  188.1812
REMARK      Chemical structure group: DG01510
EFFICACY    Psychostimulant
DBLINKS     CAS: 2490-97-3
            PubChem: 51091405
            PDB-CCD: NLQ
            LigandBox: D07063
            NIKKAJI: J33.403K
ATOM        13
            1   N1a N    13.0200  -12.8100
            2   C5a C    14.2324  -12.1100
            3   C1b C    15.4449  -12.8100
            4   C1b C    16.6573  -12.1100
            5   C1c C    17.8697  -12.8100
            6   C6a C    19.0822  -12.1100
            7   O6a O    20.2946  -12.8100
            8   O5a O    14.2324  -10.7102
            9   O6a O    19.0822  -10.7103
            10  N1b N    17.8697  -14.2099
            11  C5a C    19.0624  -14.9100
            12  C1a C    20.2749  -14.2100
            13  O5a O    19.0574  -16.3099
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     5  10 1 #Up
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       D07064                      Drug
NAME        Acenocoumarol (INN);
            Acenocoumarin;
            Mini-sintrom (TN)
FORMULA     C19H15NO6
EXACT_MASS  353.0899
MOL_WEIGHT  353.3255
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01759  Dicumarol type coumarin derivative
REMARK      ATC code: B01AA07
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
            NQO1 [HSA:1728] [KO:K00355]
INTERACTION  
DBLINKS     CAS: 152-72-7
            PubChem: 51091406
            ChEBI: 53766
            LigandBox: D07064
            NIKKAJI: J5.869F
ATOM        26
            1   C8x C    12.6000  -17.9200
            2   C8x C    12.6000  -16.5200
            3   C8x C    13.7900  -15.8200
            4   C8y C    15.0500  -16.5200
            5   C8y C    15.0500  -17.9200
            6   C8x C    13.7900  -18.6200
            7   C8y C    16.2400  -15.8200
            8   C8y C    17.4300  -16.5200
            9   C8y C    17.4300  -17.9200
            10  O7x O    16.2400  -18.6200
            11  C1c C    18.6900  -15.8200
            12  C8y C    19.8800  -16.5200
            13  C8x C    19.8800  -17.9200
            14  O6a O    18.6900  -18.6200
            15  C8x C    21.0700  -15.8200
            16  C8x C    22.2600  -16.5200
            17  C8y C    22.2600  -17.9200
            18  C8x C    21.0700  -18.6200
            19  O1a O    16.2400  -14.4200
            20  C1b C    18.6900  -14.4200
            21  C5a C    19.8800  -13.7200
            22  C1a C    21.0700  -14.4200
            23  O5a O    19.8800  -12.3200
            24  N2b N    23.5200  -18.6200 #+
            25  O3a O    24.7100  -17.9200 #-
            26  O3a O    23.5200  -20.0200
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  14 2
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    7  19 1
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   17  24 1
            27   24  25 1
            28   24  26 2
///
ENTRY       D07065                      Drug
NAME        Acepromazine (INN);
            Concentrat vo34 (TN)
FORMULA     C19H22N2OS
EXACT_MASS  326.1453
MOL_WEIGHT  326.4558
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA04
            Chemical structure group: DG00870
EFFICACY    Sedative-hypnotic (veterinary)
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD1 [HSA:1812] [KO:K04144]
INTERACTION  
DBLINKS     CAS: 61-00-7
            PubChem: 51091407
            ChEBI: 44932
            PDB-CCD: PMZ
            LigandBox: D07065
            NIKKAJI: J4.812G
ATOM        23
            1   C8y C    26.4869  -19.5283
            2   C8y C    26.4869  -20.9170
            3   C8x C    27.6896  -21.6114
            4   C8x C    28.8924  -20.9170
            5   C8y C    28.8924  -19.5283
            6   C8x C    27.6896  -18.8339
            7   N1y N    25.2843  -18.8339
            8   C8y C    24.0815  -19.5283
            9   C8y C    24.0815  -20.9170
            10  S2x S    25.2843  -21.6114
            11  C8x C    22.8789  -18.8339
            12  C8x C    21.6762  -19.5283
            13  C8x C    21.6762  -20.9170
            14  C8x C    22.8789  -21.6114
            15  C1b C    25.2843  -17.4453
            16  C1b C    26.5036  -16.7411
            17  C1b C    26.5036  -15.3524
            18  N1c N    27.6896  -14.6676
            19  C1a C    28.8755  -15.3525
            20  C1a C    27.6897  -13.2791
            21  C5a C    30.1136  -18.8230
            22  C1a C    31.3091  -19.5131
            23  O5a O    30.1133  -17.4452
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23    5  21 1
            24   21  22 1
            25   21  23 2
///
ENTRY       D07066                      Drug
NAME        Sodium perborate monohydrate (USAN)
FORMULA     BO3. Na. H2O
EXACT_MASS  99.9944
MOL_WEIGHT  99.8142
REMARK      ATC code: A01AB19
EFFICACY    Antiseptic
DBLINKS     CAS: 10332-33-9
            PubChem: 51091408
ATOM        6
            1   Z   B    24.8740  -18.0720
            2   O2a O    26.0921  -18.7752
            3   O0  O    23.6560  -18.7752
            4   O1a O    27.2932  -18.0816 #-
            5   Z   Na   29.2389  -17.8646 #+
            6   O0  O    30.5200  -19.8100
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1
///
ENTRY       D07067                      Drug
NAME        Polynoxylin (INN)
FORMULA     (C4H8N2O3)n
REMARK      ATC code: A01AB05 D01AE05
EFFICACY    Antiseptic
DBLINKS     CAS: 9011-05-6
            PubChem: 51091409
            NIKKAJI: J203.582K
ATOM        11
            1   O5a O    26.7400  -17.1500
            2   C5a C    26.7400  -18.5500
            3   N1c N    25.5276  -19.2500
            4   N1b N    27.9524  -19.2500
            5   Z   *    32.7179  -19.1196
            6   C1b C    27.9525  -20.6498
            7   C1b C    25.5275  -20.6498
            8   O1a O    24.3319  -21.3402
            9   O1a O    29.1481  -21.3402
            10  C1a C    23.8421  -18.5596
            11  Z   *    21.6021  -19.3296
BOND        10
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     3   7 1
            7     7   8 1
            8     6   9 1
            9     3  10 1
            10   10  11 1
BRACKET     1    22.8200  -22.3300   22.8200  -15.9600
            1    31.4300  -15.9600   31.4300  -22.3300
            1  n
  ORIGINAL  1    1   2   3   4   6   7   8   9  10
  REPEAT    1 
///
ENTRY       D07068                      Drug
NAME        Hexetidine (INN)
FORMULA     C21H45N3
EXACT_MASS  339.3613
MOL_WEIGHT  339.6021
REMARK      ATC code: A01AB12 G01AX16
EFFICACY    Antiseptic
DBLINKS     CAS: 141-94-6
            PubChem: 51091410
            LigandBox: D07068
            NIKKAJI: J5.810F
ATOM        24
            1   N1y N    21.2100  -16.3800
            2   C1x C    21.2100  -17.7800
            3   C1z C    22.4224  -18.4800
            4   C1x C    23.6349  -17.7800
            5   N1y N    23.6349  -16.3800
            6   C1x C    22.4224  -15.6800
            7   C1a C    21.4424  -19.9498
            8   N1a N    23.3379  -19.8704
            9   C1b C    19.9976  -15.6800
            10  C1c C    18.7851  -16.3800
            11  C1b C    17.5727  -15.6800
            12  C1b C    16.3603  -16.3800
            13  C1b C    15.1478  -15.6800
            14  C1a C    13.9354  -16.3800
            15  C1b C    18.7851  -17.7798
            16  C1a C    17.5539  -18.4908
            17  C1b C    24.8724  -15.6800
            18  C1c C    26.0849  -16.3800
            19  C1b C    27.2973  -15.6800
            20  C1b C    28.5097  -16.3800
            21  C1b C    29.7222  -15.6800
            22  C1a C    30.9346  -16.3800
            23  C1b C    26.0849  -17.7798
            24  C1a C    27.3161  -18.4908
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17    5  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   18  23 1
            24   23  24 1
///
ENTRY       D07069                      Drug
NAME        Benzoxonium chloride (INN);
            Bialcol (TN)
FORMULA     C23H42NO2. Cl
EXACT_MASS  399.2904
MOL_WEIGHT  400.0381
REMARK      ATC code: A01AB14 D08AJ05
EFFICACY    Antiseptic, Desinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 19379-90-9
            PubChem: 51091411
            LigandBox: D07069
            NIKKAJI: J369.133K
ATOM        27
            1   C1b C    10.0932  -16.9982
            2   C1b C    11.3146  -17.7034
            3   C1a C     8.8718  -17.7034
            4   C1b C    12.5190  -17.0079
            5   C1b C    13.7153  -17.6985
            6   C1b C    14.9153  -17.0054
            7   C1b C    16.1137  -17.6972
            8   C1b C    17.3126  -17.0048
            9   C1b C    18.5115  -17.6969
            10  C1b C    19.7102  -17.0046
            11  C1b C    20.9092  -17.6968
            12  C1b C    22.1079  -17.0045
            13  N1d N    23.3069  -17.6968 #+
            14  C1b C    23.3068  -19.1100
            15  C1b C    23.3070  -16.3100
            16  C1b C    24.7099  -17.6968
            17  C8y C    24.5217  -15.6088
            18  C8x C    25.7182  -16.2998
            19  C8x C    26.9308  -15.6000
            20  C8x C    26.9310  -14.2000
            21  C8x C    25.7345  -13.5090
            22  C8x C    24.5220  -14.2088
            23  C1b C    25.4099  -18.9092
            24  O1a O    26.8100  -18.9092
            25  C1b C    22.0967  -19.8085
            26  O1a O    22.0967  -21.2085
            27  X   Cl   30.4500  -17.9200 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   17  22 1
            23   16  23 1
            24   23  24 1
            25   14  25 1
            26   25  26 1
///
ENTRY       D07070                      Drug
NAME        Fenpiverinium bromide (INN)
FORMULA     C22H29N2O. Br
EXACT_MASS  416.1463
MOL_WEIGHT  417.3825
REMARK      ATC code: A03AB21
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 125-60-0
            PubChem: 51091412
            LigandBox: D07070
            NIKKAJI: J300.501A
ATOM        26
            1   C8x C     5.9500  -20.4400
            2   C8x C     5.9500  -21.7700
            3   C8x C     7.1400  -22.4700
            4   C8x C     8.3300  -21.7700
            5   C8y C     8.3300  -20.4400
            6   C8x C     7.1400  -19.8100
            7   C8x C    10.6400  -21.7700
            8   C8y C    10.6400  -20.4400
            9   C1d C     9.4500  -19.8100
            10  C8x C    11.8300  -22.4700
            11  C8x C    12.9500  -21.7700
            12  C8x C    12.9500  -20.4400
            13  C8x C    11.8300  -19.8100
            14  C5a C     7.8400  -18.6900
            15  N1a N     6.7200  -19.3900
            16  O5a O     7.8400  -17.3600
            17  C1b C     9.4500  -18.4100
            18  C1b C    10.7100  -17.7100
            19  N2y N    10.7100  -16.3100 #+
            20  C1x C    11.9000  -15.6100
            21  C1x C    11.9000  -14.2100
            22  C1x C    10.7100  -13.5100
            23  C1x C     9.4500  -14.2100
            24  C1x C     9.4500  -15.6100
            25  C1a C    11.9000  -17.0100
            26  X   Br    7.9100  -15.6100 #-
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   19  25 1
///
ENTRY       D07071                      Drug
NAME        Mannosulfan (INN)
FORMULA     C10H22O14S4
EXACT_MASS  493.9892
MOL_WEIGHT  494.5333
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01721  Methanesulfonate derivative
REMARK      ATC code: L01AB03
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 7518-35-6
            PubChem: 51091413
            LigandBox: D07071
            NIKKAJI: J9.652K
ATOM        28
            1   S4a S    12.5300  -16.1000
            2   O2a O    13.7424  -16.8000
            3   C1b C    14.9549  -16.1000
            4   C1c C    16.1673  -16.8000
            5   C1c C    17.3797  -16.1000
            6   C1c C    18.5922  -16.8000
            7   C1c C    19.8046  -16.1000
            8   C1b C    21.0170  -16.8000
            9   O2a O    22.2295  -16.1000
            10  S4a S    23.4419  -16.8000
            11  O1a O    17.3797  -14.7001
            12  O1a O    18.5922  -18.1997
            13  C1a C    11.5401  -17.0899
            14  O3c O    13.5199  -15.1101
            15  O3c O    11.5276  -15.2600
            16  O2a O    16.1673  -18.2000
            17  S4a S    14.9549  -18.9000
            18  O2a O    19.8046  -14.7000
            19  S4a S    21.0211  -13.9977
            20  O3c O    20.3211  -12.7852
            21  C1a C    22.2335  -13.2977
            22  O3c O    21.7211  -15.2101
            23  O3c O    22.7419  -18.0124
            24  O3c O    24.1419  -15.5876
            25  C1a C    24.6604  -17.5035
            26  O3c O    13.9650  -17.9101
            27  O3c O    15.9448  -19.8899
            28  C1a C    13.9650  -19.8899
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  11 1 #Up
            11    6  12 1 #Up
            12    1  13 1
            13    1  14 2
            14    1  15 2
            15   16  17 1
            16    4  16 1 #Down
            17    7  18 1 #Down
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   19  22 2
            22   10  23 2
            23   10  24 2
            24   10  25 1
            25   17  26 2
            26   17  27 2
            27   17  28 1
///
ENTRY       D07072                      Drug
NAME        Niperotidine (INN)
FORMULA     C20H26N4O5S
EXACT_MASS  434.1624
MOL_WEIGHT  434.5092
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      ATC code: A02BA05
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 84845-75-0
            PubChem: 51091414
            LigandBox: D07072
            NIKKAJI: J309.506A
ATOM        30
            1   C8y C    19.1100  -23.1700
            2   O2x O    20.1600  -24.0100
            3   C8x C    19.5300  -21.8400
            4   C1b C    17.8500  -23.8700
            5   C8y C    21.2800  -23.1700
            6   C8x C    20.8600  -21.8400
            7   N1c N    16.6600  -23.1700
            8   C1b C    22.4700  -23.8700
            9   C1a C    15.4700  -23.8700
            10  C1a C    16.6600  -21.7700
            11  S2a S    23.6600  -23.1700
            12  C1b C    24.9200  -23.8700
            13  C1b C    26.1100  -23.1700
            14  N1b N    27.3000  -23.8700
            15  C2c C    28.5600  -23.1700
            16  C2b C    29.7500  -23.8700
            17  N1b N    28.5600  -21.7700
            18  N2b N    30.9400  -23.1700 #+
            19  C1b C    27.3000  -21.0700
            20  O3a O    30.9400  -21.7700 #-
            21  O3a O    32.2000  -23.8700
            22  C8y C    27.2769  -19.6702
            23  C8x C    28.4946  -18.9399
            24  C8x C    28.4713  -17.5401
            25  C8y C    27.2474  -16.8604
            26  C8y C    26.0297  -17.5906
            27  C8x C    26.0530  -18.9904
            28  O2x O    26.9291  -15.4766
            29  C1x C    25.5148  -15.3517
            30  O2x O    24.9589  -16.6582
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 2
            22   19  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
///
ENTRY       D07073                      Drug
NAME        Dexamethasone cipecilate (JAN/INN)
FORMULA     C33H43FO7
EXACT_MASS  570.2993
MOL_WEIGHT  570.6887
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 1329
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Antiallergic, Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 132245-57-9
            PubChem: 51091415
            ChEBI: 180554
            LigandBox: D07073
ATOM        41
            1   C2x C    21.1400  -21.0000
            2   C5x C    21.1400  -22.3300
            3   C2x C    22.3300  -23.0300
            4   C2y C    23.5200  -22.3300
            5   C1z C    23.5200  -21.0000
            6   C2x C    22.3300  -20.3000
            7   C1x C    24.6400  -23.0300
            8   C1x C    25.8300  -22.3300
            9   C1y C    25.8300  -21.0000
            10  C1z C    24.6400  -20.3000
            11  C1y C    27.0200  -20.3000
            12  C1z C    27.0200  -18.9700
            13  C1x C    25.8300  -18.3400
            14  C1y C    24.6400  -18.9700
            15  C1x C    29.3300  -20.3000
            16  C1y C    29.3300  -18.9700
            17  C1z C    28.1400  -18.3400
            18  C1a C    23.5200  -19.6700
            19  C1a C    27.0200  -17.6400
            20  C1a C    30.4500  -18.3400
            21  C5a C    28.1400  -16.6600
            22  X   F    24.6400  -21.7000
            23  O7a O    29.8900  -17.2200
            24  O5x O    20.0200  -23.0300
            25  O5a O    29.3300  -15.9600
            26  C1b C    27.0200  -15.9600
            27  O7a O    25.8300  -16.6600
            28  C7a C    31.2200  -17.2200
            29  O6a O    31.9200  -18.4100
            30  C1y C    31.9200  -16.0300
            31  C7a C    24.6400  -15.9600
            32  O6a O    24.6400  -14.5600
            33  C1y C    23.4500  -16.6600
            34  C1x C    22.7500  -15.4700
            35  C1x C    21.3500  -15.4700
            36  C1x C    20.6500  -16.6600
            37  C1x C    21.3500  -17.8500
            38  C1x C    22.7500  -17.8500
            39  C1x C    33.3722  -15.8020
            40  C1x C    32.4961  -14.7350
            41  O1a O    24.6400  -17.5700
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   16  20 1 #Down
            24   17  21 1 #Up
            25   10  22 1 #Down
            26   17  23 1 #Down
            27    2  24 2
            28   21  25 2
            29   21  26 1
            30   26  27 1
            31   23  28 1
            32   28  29 2
            33   28  30 1
            34   27  31 1
            35   31  32 2
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  38 1
            43   30  39 1
            44   39  40 1
            45   40  30 1
            46   14  41 1 #Up
///
ENTRY       D07074                      Drug
NAME        Acexamic acid (INN)
FORMULA     C8H15NO3
EXACT_MASS  173.1052
MOL_WEIGHT  173.2096
REMARK      Chemical structure group: DG02045
EFFICACY    Wound healing (topical)
DBLINKS     CAS: 57-08-9
            PubChem: 51091416
            LigandBox: D07074
            NIKKAJI: J4.575F
ATOM        12
            1   C1a C    13.3000  -16.5200
            2   C5a C    14.5124  -15.8200
            3   N1b N    15.7249  -16.5200
            4   C1b C    16.9373  -15.8200
            5   C1b C    18.1497  -16.5200
            6   C1b C    19.3622  -15.8200
            7   C1b C    20.5746  -16.5200
            8   C1b C    21.7870  -15.8200
            9   O5a O    14.5124  -14.4202
            10  C6a C    22.9866  -16.5127
            11  O6a O    24.1759  -15.8260
            12  O6a O    22.9867  -17.9197
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       D07075                      Drug
NAME        Zolimidine (INN)
FORMULA     C14H12N2O2S
EXACT_MASS  272.0619
MOL_WEIGHT  272.3223
REMARK      ATC code: A02BX10
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 1222-57-7
            PubChem: 51091417
            LigandBox: D07075
            NIKKAJI: J7.463B
ATOM        19
            1   C8x C    18.4253  -17.2370
            2   C8x C    18.4253  -18.6384
            3   C8x C    19.6389  -19.3391
            4   N4y N    20.8526  -18.6384
            5   C8y C    20.8526  -17.2370
            6   C8x C    19.6389  -16.5363
            7   C8x C    22.1854  -19.0715
            8   C8y C    23.0091  -17.9377
            9   N5x N    22.1854  -16.8040
            10  C8y C    24.3812  -17.9377
            11  C8x C    25.0819  -19.1513
            12  C8x C    26.4833  -19.1513
            13  C8y C    27.1840  -17.9377
            14  C8x C    26.4833  -16.7241
            15  C8x C    25.0819  -16.7241
            16  S4a S    28.5854  -17.9377
            17  O3c O    28.5854  -16.5363
            18  O3c O    28.5854  -19.3391
            19  C1a C    29.9868  -17.9377
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 2
            20   16  18 2
            21   16  19 1
///
ENTRY       D07076                      Drug
NAME        Camylofin (INN);
            Anafortan (TN)
FORMULA     C19H32N2O2
EXACT_MASS  320.2464
MOL_WEIGHT  320.4696
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA03
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
INTERACTION  
DBLINKS     CAS: 54-30-8
            PubChem: 51091418
            LigandBox: D07076
            NIKKAJI: J38.359G
ATOM        23
            1   C8x C    16.5900  -24.0100
            2   C8x C    16.5900  -25.4100
            3   C8x C    17.8024  -26.1100
            4   C8x C    19.0149  -25.4100
            5   C8x C    19.0149  -24.0100
            6   C8y C    17.8024  -23.3100
            7   C1c C    17.8024  -21.9102
            8   C7a C    16.5732  -21.2003
            9   N1b N    18.9980  -21.2198
            10  O6a O    15.3692  -21.8954
            11  O7a O    16.5734  -19.8101
            12  C1b C    17.7984  -19.1030
            13  C1b C    17.7985  -17.7101
            14  C1b C    20.1852  -21.9052
            15  C1b C    21.3766  -21.2172
            16  N1c N    22.5659  -21.9039
            17  C1b C    23.7562  -21.2166
            18  C1b C    22.5661  -23.3098
            19  C1a C    23.7590  -23.9985
            20  C1a C    24.9461  -21.9036
            21  C1c C    18.9971  -17.0181
            22  C1a C    20.1856  -17.7044
            23  C1a C    18.9973  -15.6103
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   17  20 1
            21   13  21 1
            22   21  22 1
            23   21  23 1
///
ENTRY       D07077                      Drug
NAME        Ambrisentan (JAN/INN);
            Letairis (TN);
            Volibris (TN)
FORMULA     C22H22N2O4
EXACT_MASS  378.158
MOL_WEIGHT  378.4211
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
REMARK      Therapeutic category: 2190
            ATC code: C02KX02
            Product: D07077<JP/US>
EFFICACY    Antihypertensive, Endothelin receptor type A antagonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 177036-94-1
            PubChem: 51091419
            LigandBox: D07077
            NIKKAJI: J2.651.033C
ATOM        28
            1   C8x C    21.6300  -20.6500
            2   C8x C    21.6300  -22.0500
            3   C8x C    22.8424  -22.7500
            4   C8x C    24.0549  -22.0500
            5   C8y C    24.0549  -20.6500
            6   C8x C    22.8424  -19.9500
            7   C1d C    25.2860  -19.9390
            8   C8y C    26.4912  -20.6347
            9   C8x C    26.4916  -22.0496
            10  C8x C    27.7042  -22.7493
            11  C8x C    28.9165  -22.0489
            12  C8x C    28.9160  -20.6339
            13  C8x C    27.7034  -19.9343
            14  O2a O    24.1597  -19.0972
            15  C1c C    26.0464  -18.7850
            16  C1a C    22.7502  -19.0885
            17  O2a O    27.4396  -18.7934
            18  C6a C    25.3743  -17.5284
            19  O6a O    23.9401  -17.4825
            20  O6a O    26.1159  -16.3347
            21  C8y C    28.1619  -17.5605
            22  N5x N    29.5400  -17.5693
            23  C8y C    30.2478  -16.3614
            24  C8x C    29.5555  -15.1445
            25  C8y C    28.1774  -15.1356
            26  N5x N    27.4697  -16.3436
            27  C1a C    31.6400  -16.3704
            28  C1a C    27.4867  -13.9213
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   14  16 1
            18   15  17 1
            19   15  18 1 #Up
            20   18  19 1
            21   18  20 2
            22   17  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   23  27 1
            30   25  28 1
///
ENTRY       D07078                      Drug
NAME        Rociverine (INN)
FORMULA     C20H37NO3
EXACT_MASS  339.2773
MOL_WEIGHT  339.5127
REMARK      ATC code: A03AA06
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
DBLINKS     CAS: 53716-44-2
            PubChem: 51091420
            LigandBox: D07078
            NIKKAJI: J19.647I
ATOM        24
            1   C1x C    26.8800  -18.7600
            2   C1x C    26.8800  -20.1600
            3   C1x C    28.0700  -20.8600
            4   C1x C    29.2600  -20.1600
            5   C1z C    29.2600  -18.7600
            6   C1y C    28.0700  -18.0600
            7   C1y C    30.5200  -18.0600
            8   C1x C    31.7100  -18.7600
            9   C1x C    32.9700  -18.0600
            10  C1x C    32.9700  -16.6600
            11  C1x C    31.7100  -15.9600
            12  C1x C    30.5200  -16.6600
            13  C7a C    28.0700  -16.6600
            14  O7a O    26.8100  -15.9600
            15  C1c C    25.6200  -16.6600
            16  C1b C    24.4300  -15.9600
            17  N1c N    23.2400  -16.6600
            18  C1b C    21.9800  -15.9600
            19  C1a C    20.7900  -16.6600
            20  O6a O    29.2600  -15.9600
            21  O1a O    30.5200  -19.4600
            22  C1a C    25.6200  -18.0600
            23  C1b C    23.2400  -18.0600
            24  C1a C    21.9800  -18.7600
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    6  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   13  20 2
            22    5  21 1 #Down
            23   15  22 1
            24   17  23 1
            25   23  24 1
///
ENTRY       D07079                      Drug
NAME        Difemerine (INN)
FORMULA     C20H25NO3
EXACT_MASS  327.1834
MOL_WEIGHT  327.4174
REMARK      ATC code: A03AA09
EFFICACY    Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 80387-96-8
            PubChem: 51091421
            LigandBox: D07079
            NIKKAJI: J7.951K
ATOM        24
            1   C1d C    19.4600  -23.9400
            2   C8y C    20.6724  -24.6400
            3   C7a C    18.2476  -24.6400
            4   C8y C    19.4600  -22.5400
            5   C8x C    20.6724  -21.8400
            6   C8x C    20.6724  -20.4400
            7   C8x C    19.4600  -19.7400
            8   C8x C    18.2476  -20.4400
            9   C8x C    18.2476  -21.8400
            10  C8x C    20.6724  -26.0398
            11  C8x C    21.8849  -26.7398
            12  C8x C    23.0973  -26.0398
            13  C8x C    23.0973  -24.6400
            14  C8x C    21.8849  -23.9400
            15  O1a O    20.6724  -23.2400
            16  O7a O    17.0521  -23.9496
            17  O6a O    18.2475  -26.0398
            18  C1b C    15.8647  -24.6351
            19  C1d C    14.6791  -23.9578
            20  N1c N    13.4840  -24.6338
            21  C1a C    12.2939  -23.9465
            22  C1a C    13.4838  -26.0398
            23  C1a C    14.0722  -22.6887
            24  C1a C    15.4859  -22.7814
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    2  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    2  14 1
            16    1  15 1
            17    3  16 1
            18    3  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   19  23 1
            25   19  24 1
///
ENTRY       D07080                      Drug
NAME        Vildagliptin (JAN/USAN/INN);
            Equa (TN);
            Galvus (TN)
FORMULA     C17H25N3O2
EXACT_MASS  303.1947
MOL_WEIGHT  303.3993
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BH02
            Product: D07080<JP>
            Product (mixture): D10743<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 274901-16-5
            PubChem: 51091422
            LigandBox: D07080
            NIKKAJI: J2.160.644H
ATOM        22
            1   C1z C    16.8876  -17.1565
            2   C1x C    16.1956  -18.5404
            3   C1y C    16.1956  -19.7858
            4   C1y C    15.7113  -19.0939
            5   C1z C    17.9947  -19.0939
            6   C1x C    14.6042  -20.2010
            7   C1x C    17.3027  -20.8237
            8   C1x C    15.7113  -17.7793
            9   C1x C    16.8876  -19.7166
            10  C1x C    17.9947  -17.7793
            11  N1b N    16.8876  -15.8419
            12  O1a O    19.1890  -18.3949
            13  C1b C    18.0860  -15.1499
            14  C5a C    19.2677  -15.8324
            15  O5a O    19.2678  -17.2254
            16  N1y N    20.4413  -15.1547
            17  C1x C    20.8738  -16.4560
            18  C1x C    22.2327  -16.4309
            19  C1x C    22.6287  -15.1307
            20  C1y C    21.5145  -14.3523
            21  C3b C    21.4915  -12.9362
            22  N3a N    21.5178  -11.5519
BOND        25
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13    1  11 1
            14    5  12 1
            15   11  13 1
            16   13  14 1
            17   14  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   20  21 1 #Down
            25   21  22 3
///
ENTRY       D07081                      Drug
NAME        Penthienate bromide (NF XIII)
FORMULA     C18H30NO3S. Br
EXACT_MASS  419.113
MOL_WEIGHT  420.4047
REMARK      ATC code: A03AB04
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 60-44-6
            PubChem: 51091423
            LigandBox: D07081
            NIKKAJI: J231.266B
ATOM        24
            1   X   Br   13.0500  -20.3065 #-
            2   C1d C    18.4100  -22.8200
            3   C1y C    19.6224  -23.5200
            4   C7a C    17.1976  -23.5200
            5   C8y C    18.4100  -21.4200
            6   S2x S    19.5426  -20.5971
            7   C8x C    19.1100  -19.2656
            8   C8x C    17.7100  -19.2656
            9   C8x C    17.2774  -20.5971
            10  O1a O    19.6224  -22.1200
            11  C1x C    19.5661  -24.9196
            12  C1x C    20.8767  -25.4045
            13  C1x C    21.7429  -24.3078
            14  C1x C    20.9676  -23.1451
            15  O7a O    16.0021  -22.8296
            16  O6a O    17.1975  -24.9198
            17  C1b C    14.8147  -23.5151
            18  C1b C    13.6235  -22.8271
            19  N1d N    12.4340  -23.5138 #+
            20  C1a C    11.2216  -24.2138
            21  C1b C    11.7340  -22.3014
            22  C1b C    13.1340  -24.7262
            23  C1a C    14.5599  -24.7265
            24  C1a C    10.3603  -22.3019
BOND        24
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     5   9 2
            9     2  10 1
            10    3  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    3  14 1
            15    4  15 1
            16    4  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
            23   22  23 1
            24   21  24 1
///
ENTRY       D07082                      Drug
NAME        Dabigatran etexilate mesylate (USAN);
            Dabigatran etexilate methanesulfonate (JAN);
            Pradaxa (TN)
FORMULA     C34H41N7O5. (CH4SO3)x
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 3339
            ATC code: B01AE07
            Chemical structure group: DG00164
            Product (DG00164): D07082<JP/US>
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Active form of prodrug: Dabigatran [DR:D09707]
            Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
TARGET      F2 [HSA:2147] [KO:K01313]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 593282-20-3
            PubChem: 51091424
            LigandBox: D07082
ATOM        51
            1   C1b C    29.9960  -22.1281
            2   C1a C    31.2144  -22.8315
            3   O7a O    28.7777  -22.8315
            4   C7a C    27.5764  -22.1377
            5   C1b C    26.3832  -22.8266
            6   C1b C    25.1861  -22.1352
            7   N1c N    23.9908  -22.8253
            8   C5a C    22.7948  -22.1346
            9   C8y C    21.5990  -22.8250
            10  O5a O    22.7948  -20.7214
            11  C8x C    20.4034  -22.1344
            12  C8y C    19.1848  -22.8376
            13  C8y C    19.1846  -24.2445
            14  C8x C    20.3804  -24.9350
            15  C8x C    21.5988  -24.2318
            16  O6a O    27.5763  -20.7215
            17  N5x N    17.8469  -22.4028
            18  C8y C    17.0198  -23.5407
            19  N4y N    17.8466  -24.6791
            20  C1a C    17.4151  -26.0057
            21  C1b C    15.6462  -23.5404
            22  N1b N    14.9449  -24.7545
            23  C8y C    13.5361  -24.7542
            24  C8x C    12.8227  -23.5182
            25  C8x C    11.4158  -23.5180
            26  C8y C    10.7123  -24.7363
            27  C8x C    11.4257  -25.9724
            28  C8x C    12.8326  -25.9725
            29  C2c C     9.3154  -24.7361
            30  N1a N     8.6142  -25.9504
            31  N2b N     8.6097  -23.5136
            32  C7a C     9.3047  -22.3105
            33  O7a O    10.7219  -22.3106
            34  O6a O     8.6165  -21.1182
            35  C1b C    11.4134  -21.1138
            36  C1b C    12.8322  -21.1139
            37  C1b C    13.5233  -19.9178
            38  C1b C    14.9425  -19.9179
            39  C1b C    15.6334  -18.7218
            40  C1a C    17.0528  -18.7219
            41  C8y C    24.0000  -24.2310
            42  N5x N    22.8107  -24.9283
            43  C8x C    22.8200  -26.3291
            44  C8x C    24.0377  -27.0213
            45  C8x C    25.2271  -26.3240
            46  C8x C    25.2177  -24.9233
            47  S4a S    36.8883  -22.7612
            48  O1d O    36.8891  -24.1680
            49  O1d O    36.8580  -21.3546
            50  O1d O    38.2950  -22.7456
            51  C1a C    35.4815  -22.7768
BOND        53
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    9  15 1
            16    4  16 2
            17   12  17 1
            18   17  18 2
            19   18  19 1
            20   13  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 2
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43    7  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   47  48 2
            51   47  49 2
            52   47  50 1
            53   47  51 1
BRACKET     1    33.4600  -24.9900   33.4600  -20.0900
            1    39.6900  -20.0900   39.6900  -24.9900
            1  x
  ORIGINAL  1   47  48  49  50  51
  REPEAT    1 
///
ENTRY       D07083                      Drug
NAME        Otilonium bromide (INN)
FORMULA     C29H43N2O4. Br
EXACT_MASS  562.2406
MOL_WEIGHT  563.5667
REMARK      ATC code: A03AB06
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 26095-59-0
            PubChem: 51091425
            LigandBox: D07083
            NIKKAJI: J311.408B
ATOM        36
            1   C8x C    37.3905  -17.3360
            2   C8x C    37.3907  -15.9392
            3   C8x C    36.1813  -15.2408
            4   C8y C    34.9715  -15.9389
            5   C8y C    34.9713  -17.3357
            6   C8x C    36.1810  -18.0343
            7   O2a O    33.7369  -15.2405
            8   C1b C    32.5271  -15.9387
            9   C1b C    31.3176  -15.2403
            10  C1b C    30.1079  -15.9385
            11  C1b C    28.8983  -15.2400
            12  C1b C    27.6886  -15.9383
            13  C1b C    26.4791  -15.2398
            14  C1b C    25.2693  -15.9381
            15  C1a C    24.0598  -15.2395
            16  C5a C    33.7366  -18.0340
            17  N1b N    32.5269  -17.3355
            18  C8y C    31.3173  -18.0338
            19  O5a O    33.7303  -19.4305
            20  C8x C    30.1056  -17.3340
            21  C8x C    28.8960  -18.0324
            22  C8y C    28.8958  -19.4292
            23  C8x C    30.1075  -20.1288
            24  C8x C    31.3171  -19.4306
            25  C7a C    27.6604  -20.1286
            26  O7a O    26.4508  -19.4301
            27  C1b C    25.2412  -20.1284
            28  C1b C    24.0316  -19.4298
            29  N1d N    22.8219  -20.1281 #+
            30  O6a O    27.6544  -21.5250
            31  C1b C    22.1189  -18.9104
            32  C1a C    21.6043  -20.8311
            33  C1b C    23.5249  -21.3457
            34  C1a C    20.7274  -18.9103
            35  C1a C    22.8218  -22.5635
            36  X   Br   16.4388  -20.1274 #-
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    5  16 1
            17   16  17 1
            18   17  18 1
            19   16  19 2
            20   18  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   18  24 1
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   25  30 2
            32   29  31 1
            33   29  32 1
            34   29  33 1
            35   31  34 1
            36   33  35 1
///
ENTRY       D07084                      Drug
NAME        Pipenzolate bromide (INN)
FORMULA     C22H28NO3. Br
EXACT_MASS  433.1253
MOL_WEIGHT  434.3666
REMARK      ATC code: A03AB14
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 125-51-9
            PubChem: 51091426
            LigandBox: D07084
            NIKKAJI: J300.499F
ATOM        27
            1   C8x C    19.6299  -11.6776
            2   C8x C    20.8363  -10.9674
            3   C8x C    22.0432  -11.6377
            4   C8x C    22.0792  -13.0786
            5   C8y C    20.8727  -13.7888
            6   C8x C    19.6303  -13.0582
            7   C1d C    20.8732  -15.1694
            8   C8y C    22.0801  -15.8398
            9   C8x C    23.2866  -15.1295
            10  C8x C    24.5290  -15.8602
            11  C8x C    24.5294  -17.2408
            12  C8x C    23.3230  -17.9510
            13  C8x C    22.0461  -17.2806
            14  C7a C    19.6668  -15.8796
            15  O7a O    18.4599  -15.2093
            16  O6a O    19.6673  -17.2602
            17  C1y C    17.2593  -15.9293
            18  C1x C    16.0268  -15.2448
            19  N2y N    14.8263  -15.9648 #+
            20  C1x C    14.8495  -17.3645
            21  C1x C    16.0820  -18.0491
            22  C1x C    17.2826  -17.3290
            23  C1b C    13.6382  -16.6773
            24  C1a C    12.4077  -15.9938
            25  C1a C    14.1075  -14.7664
            26  O1a O    22.0857  -14.4694
            27  X   Br   15.9590  -12.6694 #-
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   19  25 1
            28    7  26 1
///
ENTRY       D07085                      Drug
NAME        Bendamustine hydrochloride (JAN/USAN);
            Treanda (TN);
            Ribomustin (TN)
FORMULA     C16H21Cl2N3O2. HCl
EXACT_MASS  393.0778
MOL_WEIGHT  394.7238
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Therapeutic category: 4219
            ATC code: L01AA09
            Chemical structure group: DG00678
            Product (DG00678): D07085<JP/US> D11661<JP>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Chronic lymphocytic leukemia [DS:H00005]
            Non-Hodgkin lymphoma [DS:H02418]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 3543-75-7
            PubChem: 51091427
            LigandBox: D07085
            NIKKAJI: J327.616C
ATOM        24
            1   C8y C    15.1026  -15.7232
            2   N1c N    13.9801  -16.4247
            3   C1b C    13.9800  -17.7577
            4   C1b C    12.7173  -15.7232
            5   C1b C    12.7173  -14.2498
            6   X   Cl   11.5246  -13.5483
            7   C1b C    15.1728  -18.4593
            8   X   Cl   15.1728  -19.8625
            9   C8x C    16.3218  -16.4177
            10  C8y C    17.5329  -15.7092
            11  C8y C    17.5249  -14.3061
            12  C8x C    16.3056  -13.6115
            13  C8x C    15.0946  -14.3200
            14  N5x N    18.8699  -16.1351
            15  C8y C    19.6882  -14.9952
            16  N4y N    18.8569  -13.8648
            17  C1b C    21.0657  -14.9878
            18  C1b C    21.7889  -16.2242
            19  C1b C    23.1708  -16.2163
            20  C6a C    23.8785  -17.4259
            21  O6a O    25.2756  -17.4178
            22  O6a O    23.1906  -18.6333
            23  C1a C    19.2765  -12.5498
            24  X   Cl   25.7667  -13.3378
BOND        24
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   10  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   16  23 1
///
ENTRY       D07086                      Drug
NAME        Rivaroxaban (JAN/USAN/INN);
            Xarelto (TN)
FORMULA     C19H18ClN3O5S
EXACT_MASS  435.0656
MOL_WEIGHT  435.8813
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
            Metabolizing enzyme substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 3339
            ATC code: B01AF01
            Product: D07086<JP/US>
EFFICACY    Antithrombotic, Factor Xa inhibitor
COMMENT     Prophylaxis of venous thromboembolism
TARGET      F10 [HSA:2159] [KO:K01314]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2J2 [HSA:1573]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 366789-02-8
            PubChem: 51091428
            ChEBI: 68579
            PDB-CCD: RIV
            LigandBox: D07086
            NIKKAJI: J2.395.184C
ATOM        29
            1   O2x O    18.3529  -15.4520
            2   C1x C    18.3529  -16.8479
            3   C5x C    19.5395  -17.5459
            4   N1y N    20.7958  -16.8479
            5   C1x C    20.7958  -15.4520
            6   C1x C    19.5395  -14.7541
            7   C8y C    21.9824  -17.5459
            8   C8x C    21.9824  -18.9418
            9   C8x C    23.2387  -19.6397
            10  C8y C    24.4253  -18.9418
            11  C8x C    24.4253  -17.5459
            12  C8x C    23.2387  -16.8479
            13  N1y N    25.6118  -19.6397
            14  O5x O    19.5395  -18.9418
            15  C1x C    26.0493  -20.9654
            16  C1y C    27.4451  -21.0290
            17  O7x O    27.8704  -19.6295
            18  C7x C    26.7374  -18.8141
            19  O6a O    26.7311  -17.4063
            20  C1b C    28.2675  -22.0802
            21  N1b N    29.6596  -22.1153
            22  C5a C    30.4027  -20.9007
            23  C8y C    31.8236  -20.9466
            24  O5a O    29.7142  -19.6963
            25  S2x S    32.9956  -21.6562
            26  C8y C    34.1000  -20.7785
            27  C8x C    33.6066  -19.4570
            28  C8x C    32.1973  -19.4479
            29  X   Cl   35.4112  -21.1422
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    3  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   26  29 1
///
ENTRY       D07087                      Drug
NAME        Tiropramide (INN)
FORMULA     C28H41N3O3
EXACT_MASS  467.3148
MOL_WEIGHT  467.6434
REMARK      ATC code: A03AC05
            Chemical structure group: DG00042
EFFICACY    Antispasmodic
DBLINKS     CAS: 55837-29-1
            PubChem: 51091429
            LigandBox: D07087
            NIKKAJI: J350.066G
ATOM        34
            1   C8y C    23.8700  -20.1600
            2   C8x C    23.8700  -21.5600
            3   C8x C    25.0600  -22.2600
            4   C8y C    26.3200  -21.5600
            5   C8x C    26.3200  -20.1600
            6   C8x C    25.0600  -19.4600
            7   O2a O    22.6100  -19.4600
            8   C1b C    21.4200  -20.1600
            9   C1b C    20.2300  -19.4600
            10  N1c N    19.0400  -20.1600
            11  C1b C    17.8500  -19.4600
            12  C1a C    16.6600  -20.1600
            13  C1b C    19.0400  -21.5600
            14  C1a C    17.8500  -22.2600
            15  C1b C    27.5266  -22.2700
            16  C1c C    28.7363  -21.5847
            17  C5a C    29.9566  -22.3030
            18  N1b N    28.7476  -20.1602
            19  O5a O    31.1658  -21.6187
            20  N1c N    29.9443  -23.7299
            21  C1b C    28.7378  -24.4128
            22  C1b C    31.1623  -24.4472
            23  C1b C    32.3786  -23.7589
            24  C1a C    33.5950  -24.4755
            25  C5a C    29.9824  -19.4600
            26  O5a O    31.1726  -20.1598
            27  C8y C    29.9934  -18.0604
            28  C8x C    31.1859  -17.3839
            29  C8x C    31.1966  -15.9840
            30  C8x C    29.9895  -15.2748
            31  C8x C    28.7970  -15.9512
            32  C8x C    28.7864  -17.3512
            33  C1b C    27.5628  -23.7209
            34  C1a C    26.3537  -24.4054
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    4  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   17  19 2
            20   17  20 1
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   18  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   21  33 1
            35   33  34 1
///
ENTRY       D07088                      Drug
NAME        Drotaverine (INN);
            Drotin (TN)
FORMULA     C24H31NO4
EXACT_MASS  397.2253
MOL_WEIGHT  397.5072
REMARK      ATC code: A03AD02
            Chemical structure group: DG00044
EFFICACY    Antispasmodic, Phosphodiesterase IV inhibitor
COMMENT     Papaverine [CPD:C06533] derivative
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 14009-24-6
            PubChem: 51091430
            LigandBox: D07088
            NIKKAJI: J9.603B
ATOM        29
            1   C8y C    16.8336  -13.3479
            2   C8y C    16.8336  -14.7506
            3   C2y C    18.0483  -15.4520
            4   N1x N    19.2632  -14.7506
            5   C1x C    19.2632  -13.3479
            6   C1x C    18.0483  -12.6466
            7   C8x C    15.6188  -12.6466
            8   C8y C    14.4040  -13.3479
            9   C8y C    14.4040  -14.7506
            10  C8x C    15.6188  -15.4520
            11  O2a O    13.1705  -12.6355
            12  C1b C    11.9630  -13.3326
            13  O2a O    13.1705  -15.4630
            14  C1b C    11.9630  -14.7660
            15  C2b C    18.0483  -16.8545
            16  C8y C    19.2462  -17.5462
            17  C8x C    19.2463  -18.9584
            18  C8x C    20.4612  -19.6597
            19  C8y C    21.6759  -18.9582
            20  C8y C    21.6758  -17.5460
            21  C8x C    20.4610  -16.8448
            22  O2a O    22.8840  -16.8484
            23  C1b C    24.0873  -17.5432
            24  C1a C    25.2742  -16.8580
            25  O2a O    22.8887  -19.6584
            26  C1b C    24.0850  -18.9674
            27  C1a C    25.2755  -19.6546
            28  C1a C    10.7541  -15.4640
            29  C1a C    10.7420  -12.6278
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    8  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    3  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   19  25 1
            28   25  26 1
            29   26  27 1
            30   14  28 1
            31   12  29 1
///
ENTRY       D07089                      Drug
NAME        Moxaverine (INN)
FORMULA     C20H21NO2
EXACT_MASS  307.1572
MOL_WEIGHT  307.3862
REMARK      ATC code: A03AD30
            Chemical structure group: DG00045
EFFICACY    Antispasmodic
COMMENT     Papaverine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 10539-19-2
            PubChem: 51091431
            LigandBox: D07089
            NIKKAJI: J10.451E
ATOM        23
            1   C8y C    21.0700  -13.3700
            2   N5x N    21.0700  -14.7700
            3   C8y C    19.8800  -15.4700
            4   C8y C    18.6200  -14.7700
            5   C8y C    18.6200  -13.3700
            6   C8x C    19.8800  -12.6700
            7   C8x C    17.4300  -15.4700
            8   C8y C    16.2400  -14.7700
            9   C8y C    16.2400  -13.3700
            10  C8x C    17.4300  -12.6700
            11  C1b C    22.3300  -12.6700
            12  C1a C    23.5200  -13.3700
            13  O2a O    15.0500  -12.6700
            14  C1a C    13.7900  -13.3700
            15  O2a O    15.0500  -15.4700
            16  C1a C    13.7900  -14.7700
            17  C1b C    19.8800  -16.8700
            18  C8y C    21.0700  -17.5700
            19  C8x C    22.3300  -16.8700
            20  C8x C    23.5200  -17.5700
            21  C8x C    23.5200  -18.9700
            22  C8x C    22.3300  -19.6700
            23  C8x C    21.0700  -18.9700
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D07091                      Drug
NAME        Fenpiprane (INN)
FORMULA     C20H25N
EXACT_MASS  279.1987
MOL_WEIGHT  279.4192
REMARK      ATC code: A03AX01
EFFICACY    Prokinetic
DBLINKS     CAS: 3540-95-2
            PubChem: 51091432
            LigandBox: D07091
            NIKKAJI: J7.959F
ATOM        21
            1   C1c C    24.1526  -19.4635
            2   C8y C    25.3698  -20.1662
            3   C8y C    22.9355  -20.1662
            4   C8x C    21.7354  -19.4731
            5   C8x C    20.5182  -20.1757
            6   C8x C    20.5180  -21.5812
            7   C8x C    21.7181  -22.2742
            8   C8x C    22.9353  -21.5716
            9   C8x C    25.3698  -21.5714
            10  C8x C    26.5870  -22.2741
            11  C8x C    27.8041  -21.5714
            12  C8x C    27.8041  -20.1662
            13  C8x C    26.5870  -19.4635
            14  C1b C    24.1526  -18.0600
            15  C1b C    25.3631  -17.3612
            16  N1y N    25.3631  -15.9612
            17  C1x C    26.5586  -15.2708
            18  C1x C    26.5584  -13.8708
            19  C1x C    25.3459  -13.1709
            20  C1x C    24.1504  -13.8614
            21  C1x C    24.1506  -15.2614
BOND        23
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     2   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    2  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
///
ENTRY       D07092                      Drug
NAME        Diisopromine (INN)
FORMULA     C21H29N
EXACT_MASS  295.23
MOL_WEIGHT  295.4617
REMARK      ATC code: A03AX02
EFFICACY    Antispasmodic
DBLINKS     CAS: 5966-41-6
            PubChem: 51091433
            LigandBox: D07092
            NIKKAJI: J8.318F
ATOM        22
            1   C8y C    22.9684  -20.2573
            2   C8x C    21.7800  -19.5710
            3   C8x C    20.5748  -20.2667
            4   C8x C    20.5746  -21.6584
            5   C8x C    21.7629  -22.3446
            6   C8x C    22.9682  -21.6489
            7   C1c C    24.1863  -19.5545
            8   C8y C    25.3787  -20.2573
            9   C8x C    25.3787  -21.6487
            10  C8x C    26.5839  -22.3445
            11  C8x C    27.7891  -21.6487
            12  C8x C    27.7891  -20.2573
            13  C8x C    26.5839  -19.5615
            14  C1b C    24.1922  -18.1303
            15  C1b C    25.4284  -17.4231
            16  N1c N    25.4284  -16.0231
            17  C1c C    26.6240  -15.3328
            18  C1c C    24.2053  -15.3168
            19  C1a C    22.9983  -16.0136
            20  C1a C    24.2055  -13.9301
            21  C1a C    27.8172  -16.0218
            22  C1a C    26.6241  -13.9302
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    7   8 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   18  19 1
            21   18  20 1
            22   17  21 1
            23   17  22 1
///
ENTRY       D07093                      Drug
NAME        Chlorbenzoxamine (INN)
FORMULA     C27H31ClN2O
EXACT_MASS  434.2125
MOL_WEIGHT  435.0008
REMARK      ATC code: A03AX03
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 522-18-9
            PubChem: 51091434
            LigandBox: D07093
            NIKKAJI: J6.619B
ATOM        31
            1   C8y C    18.7432  -16.4956
            2   C1c C    19.9536  -17.1945
            3   O2a O    21.1642  -16.4956
            4   C1b C    22.3746  -17.1945
            5   C1b C    23.5851  -16.4956
            6   N1y N    24.7956  -17.1945
            7   C8y C    19.9536  -18.5920
            8   C8x C    18.7432  -15.0979
            9   C8x C    17.5328  -14.3990
            10  C8x C    16.3222  -15.0979
            11  C8x C    16.3222  -16.4956
            12  C8x C    17.5328  -17.1945
            13  C8x C    18.7264  -19.3008
            14  C8x C    18.7266  -20.6985
            15  C8x C    19.9372  -21.3973
            16  C8x C    21.1644  -20.6885
            17  C8y C    21.1642  -19.2908
            18  C1x C    24.7956  -18.5919
            19  C1x C    26.0060  -19.2908
            20  N1y N    27.2166  -18.5919
            21  C1x C    27.2165  -17.1945
            22  C1x C    26.0060  -16.4956
            23  C1b C    28.4099  -19.2911
            24  C8y C    29.6205  -18.5922
            25  C8y C    30.8496  -19.3021
            26  C8x C    32.0601  -18.6034
            27  C8x C    32.0603  -17.2057
            28  C8x C    30.8312  -16.4958
            29  C8x C    29.6207  -17.1945
            30  C1a C    30.8493  -20.6887
            31  X   Cl   22.3931  -18.5808
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    1  12 1
            13    7  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    7  17 1
            19    6  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    6  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   25  30 1
            34   17  31 1
///
ENTRY       D07094                      Drug
NAME        Pinaverium bromide (INN)
FORMULA     C26H41BrNO4. Br
EXACT_MASS  589.1402
MOL_WEIGHT  591.416
REMARK      ATC code: A03AX04
EFFICACY    Antispasmodic
TARGET      CACNA1S [HSA:779] [KO:K04857]
DBLINKS     CAS: 53251-94-8
            PubChem: 51091435
            LigandBox: D07094
            NIKKAJI: J244.081D
ATOM        33
            1   C1y C    22.0704  -19.4773
            2   C1b C    23.2838  -18.7767
            3   C1b C    24.4973  -19.4773
            4   O2a O    25.7106  -18.7767
            5   C1b C    26.9240  -19.4773
            6   C1b C    28.1375  -18.7767
            7   N2y N    29.3509  -19.4773 #+
            8   C1x C    29.3509  -20.8783
            9   C1x C    30.5642  -21.5789
            10  O2x O    31.7777  -20.8783
            11  C1x C    31.7777  -19.4773
            12  C1x C    30.5642  -18.7767
            13  C1y C    20.8571  -18.7767
            14  C1z C    19.6436  -19.4773
            15  C1y C    19.6436  -20.8783
            16  C1x C    20.8571  -21.5789
            17  C1x C    22.0704  -20.8783
            18  C1b C    29.3559  -18.0761
            19  C8y C    30.5690  -17.3752
            20  C8x C    31.7664  -18.0662
            21  C8y C    32.9796  -17.3652
            22  C8y C    32.9793  -15.9642
            23  C8x C    31.7819  -15.2733
            24  C8y C    30.5687  -15.9741
            25  C1a C    18.4114  -20.1887
            26  C1x C    20.8571  -20.1778
            27  X   Br   29.3393  -15.2645
            28  O2a O    34.1805  -18.0587
            29  C1a C    35.4043  -17.3518
            30  O2a O    34.1618  -15.2812
            31  C1a C    35.3620  -15.9740
            32  C1a C    19.6821  -18.0601
            33  X   Br   26.9500  -21.3500 #-
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    1  17 1
            19    7  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   14  25 1
            28   13  26 1
            29   26  15 1
            30   24  27 1
            31   21  28 1
            32   28  29 1
            33   22  30 1
            34   30  31 1
            35   14  32 1
///
ENTRY       D07095                      Drug
NAME        Fenoverine (INN)
FORMULA     C26H25N3O3S
EXACT_MASS  459.1617
MOL_WEIGHT  459.56
REMARK      ATC code: A03AX05
EFFICACY    Antispasmodic
DBLINKS     CAS: 37561-27-6
            PubChem: 51091436
            LigandBox: D07095
            NIKKAJI: J19.448D
ATOM        33
            1   C8x C    16.6899  -20.0387
            2   C8x C    16.6899  -21.4034
            3   C8x C    17.8717  -22.0857
            4   C8y C    19.0536  -21.4034
            5   C8y C    19.0536  -20.0387
            6   C8x C    17.8717  -19.3563
            7   S2x S    20.2355  -22.0857
            8   C8y C    21.4173  -21.4034
            9   C8y C    21.4173  -20.0387
            10  N4y N    20.2355  -19.3563
            11  C8x C    22.5991  -22.0857
            12  C8x C    23.7810  -21.4034
            13  C8x C    23.7810  -20.0387
            14  C8x C    22.5991  -19.3563
            15  C5a C    20.2353  -17.9900
            16  O5a O    19.0188  -17.2878
            17  C1b C    21.4437  -17.2922
            18  N1y N    21.4437  -15.8922
            19  C1x C    22.6561  -16.5922
            20  C1x C    23.8686  -15.8922
            21  N1y N    23.8686  -14.4922
            22  C1x C    22.6561  -13.7922
            23  C1x C    21.4437  -14.4922
            24  C1b C    25.0830  -13.7910
            25  C8y C    26.2776  -14.4809
            26  C8x C    26.2777  -15.8897
            27  C8x C    27.4901  -16.5897
            28  C8y C    28.7025  -15.8897
            29  C8y C    28.7025  -14.4809
            30  C8x C    27.4901  -13.7809
            31  O2x O    30.0424  -16.3250
            32  C1x C    30.8705  -15.1853
            33  O2x O    30.0424  -14.0455
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   28  31 1
            36   31  32 1
            37   32  33 1
            38   29  33 1
///
ENTRY       D07096                      Drug
NAME        Aglepristone (INN);
            Alizine (TN)
FORMULA     C29H37NO2
EXACT_MASS  431.2824
MOL_WEIGHT  431.6096
CLASS       Hormonal agent
             DG01667  Progesterone receptor antagonist
EFFICACY    Abortifacient (veterinary), Progesterone receptor antagonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 124478-60-0
            PubChem: 51091437
            ChEBI: 177608
            LigandBox: D07096
ATOM        32
            1   C2y C    26.8960  -19.8220
            2   C1y C    28.0166  -20.5224
            3   C1y C    26.8960  -18.4211
            4   C2y C    25.7052  -20.5224
            5   C1y C    29.2774  -19.8220
            6   C1x C    28.0166  -21.8532
            7   C1x C    28.0867  -17.7908
            8   C8y C    25.7052  -17.7908
            9   C2y C    25.7052  -21.8532
            10  C1x C    24.5145  -19.8220
            11  C1z C    29.2774  -18.4912
            12  C1x C    31.5888  -19.8220
            13  C1x C    26.8259  -22.5536
            14  C8x C    25.7052  -16.3899
            15  C8x C    24.5145  -18.4211
            16  C2x C    24.5145  -22.5536
            17  C1x C    23.3238  -20.5224
            18  C1z C    30.4681  -17.7908
            19  C1a C    29.2774  -17.1604
            20  C1x C    31.5888  -18.4912
            21  C8x C    24.5145  -15.6895
            22  C8x C    23.3238  -17.7207
            23  C5x C    23.3238  -21.8532
            24  C2b C    31.5888  -17.0903
            25  C8y C    23.3238  -16.3899
            26  O5x O    22.1331  -22.5536
            27  N1c N    22.1331  -15.6895
            28  C1a C    22.1331  -14.2886
            29  C1a C    20.9424  -16.3899
            30  O1a O    30.4681  -16.2498
            31  C2b C    32.8257  -17.7478
            32  C1a C    32.8042  -19.1214
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1 #Down
            24   21  25 2
            25   23  26 2
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  11 1
            30    9  13 1
            31   17  23 1
            32   18  20 1
            33   22  25 1
            34   18  30 1 #Up
            35   24  31 2
            36   31  32 1
///
ENTRY       D07097                      Drug
NAME        Isometheptene mucate (USP)
FORMULA     (C9H19N)2. C6H10O8
EXACT_MASS  492.3411
MOL_WEIGHT  492.6465
REMARK      ATC code: A03AX10
EFFICACY    Vasoconstrictor
TARGET      ADRA1A [HSA:148] [KO:K04135]
            SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
DBLINKS     CAS: 7492-31-1
            PubChem: 51091438
            LigandBox: D07097
            NIKKAJI: J280.988E
ATOM        34
            1   C1a C    10.8503  -19.3207
            2   C2c C    12.0628  -18.6207
            3   C2b C    13.2753  -19.3207
            4   C1b C    14.4878  -18.6207
            5   C1b C    15.7002  -19.3207
            6   C1c C    16.9128  -18.6207
            7   N1b N    18.1253  -19.3207
            8   C1a C    19.3377  -18.6207
            9   C1a C    12.0628  -17.2208
            10  C1a C    16.9128  -17.2209
            11  C6a C    25.8300  -18.4800
            12  C1c C    27.0424  -19.1800
            13  O6a O    24.6176  -19.1800
            14  C1c C    28.2379  -18.4896
            15  C1c C    29.4253  -19.1751
            16  C1c C    30.6165  -18.4871
            17  C6a C    31.8060  -19.1738
            18  O6a O    32.9961  -18.4865
            19  O6a O    25.8300  -17.0800
            20  O6a O    31.8062  -20.5798
            21  O1a O    30.6165  -17.0803
            22  O1a O    29.4255  -20.5798
            23  O1a O    28.2380  -17.0803
            24  O1a O    27.0425  -20.5798
            25  C1a C    10.8503  -19.3207
            26  C2c C    12.0628  -18.6207
            27  C2b C    13.2753  -19.3207
            28  C1b C    14.4878  -18.6207
            29  C1b C    15.7002  -19.3207
            30  C1c C    16.9128  -18.6207
            31  N1b N    18.1253  -19.3207
            32  C1a C    19.3377  -18.6207
            33  C1a C    16.9128  -17.2209
            34  C1a C    12.0628  -17.2208
BOND        31
            1    11  12 1
            2    11  13 1
            3    12  14 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8    11  19 2
            9    17  20 2
            10   16  21 1 #Down
            11   15  22 1 #Down
            12   14  23 1 #Up
            13   12  24 1 #Up
            14    1   2 1
            15    2   3 2
            16    3   4 1
            17    4   5 1
            18    5   6 1
            19    6   7 1
            20    7   8 1
            21    2   9 1
            22    6  10 1
            23   25  26 1
            24   26  27 2
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   26  34 1
            31   30  33 1
BRACKET     1     8.9600  -21.3500    8.9600  -15.6800
            1    21.2100  -15.6800   21.2100  -21.3500
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8  10   9
  REPEAT    1   25  26  27  28  29  30  31  32  33  34
///
ENTRY       D07098                      Drug
NAME        Caroverine (INN);
            Spasmium (TN)
FORMULA     C22H27N3O2
EXACT_MASS  365.2103
MOL_WEIGHT  365.4687
REMARK      ATC code: A03AX11
EFFICACY    Antioxidant
DBLINKS     CAS: 23465-76-1
            PubChem: 51091439
            LigandBox: D07098
            NIKKAJI: J20.779I
ATOM        27
            1   C8x C    24.7100  -18.2700
            2   C8x C    24.7100  -19.6700
            3   C8x C    23.5200  -20.3700
            4   C8y C    22.2600  -19.6700
            5   C8y C    22.2600  -18.2700
            6   C8x C    23.5200  -17.5700
            7   N5x N    21.0700  -20.3700
            8   C8y C    19.8800  -19.6700
            9   C8y C    19.8800  -18.2700
            10  N4y N    21.0700  -17.5700
            11  C1b C    18.6900  -20.3700
            12  C8y C    17.5000  -19.6700
            13  C8x C    16.3100  -20.3700
            14  C8x C    15.0500  -19.6700
            15  C8y C    15.0500  -18.2700
            16  C8x C    16.3100  -17.5700
            17  C8x C    17.5000  -18.2700
            18  C1b C    21.0700  -16.1700
            19  C1b C    19.8800  -15.4700
            20  N1c N    19.8800  -14.0700
            21  C1b C    18.6900  -13.3700
            22  C1a C    18.6900  -12.0400
            23  C1b C    21.3500  -13.5100
            24  C1a C    21.3500  -12.0400
            25  O5x O    18.6900  -17.5700
            26  O2a O    13.8600  -17.5700
            27  C1a C    12.6000  -18.2700
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27    9  25 2
            28   15  26 1
            29   26  27 1
///
ENTRY       D07099                      Drug
NAME        Cimetropium bromide (JAN/INN);
            Alginor (TN)
FORMULA     C21H28NO4. Br
EXACT_MASS  437.1202
MOL_WEIGHT  438.3553
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BB05
EFFICACY    Parasympatholytic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 51598-60-8
            PubChem: 51091440
            LigandBox: D07099
            NIKKAJI: J244.408I
ATOM        27
            1   X   Br   25.0936  -19.6490 #-
            2   C1y C    14.6964  -16.1237
            3   C1y C    14.0704  -17.1671
            4   C1y C    15.6007  -15.7759
            5   O2x O    13.1661  -16.1237
            6   C1y C    15.3920  -16.6802
            7   N2y N    14.9769  -14.5921 #+
            8   C1x C    16.9223  -15.7759
            9   C1x C    16.9223  -16.6802
            10  C1a C    15.6747  -13.1300
            11  C1y C    18.1744  -17.2367
            12  O7a O    18.1683  -18.2819
            13  C7a C    19.5498  -19.1348
            14  O6a O    19.5135  -20.4723
            15  C1c C    20.6422  -18.4735
            16  C8y C    20.6785  -17.1360
            17  C1b C    21.8536  -19.1576
            18  O1a O    23.0407  -18.4700
            19  C1b C    14.0030  -13.3383
            20  C8x C    21.8657  -16.4484
            21  C8x C    21.8663  -15.0503
            22  C8x C    20.7249  -14.3662
            23  C8x C    19.4771  -15.0196
            24  C8x C    19.4672  -16.4519
            25  C1y C    12.6119  -13.3383
            26  C1x C    11.4051  -14.0305
            27  C1x C    11.4201  -12.6587
BOND        30
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 1
            7     6   9 1
            8     7  10 1
            9     8  11 1
            10    3   5 1
            11    6   7 1
            12    9  11 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 1
            17   11  12 1
            18   15  17 1 #Up
            19   17  18 1
            20    7  19 1
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   16  24 1
            27   19  25 1
            28   26  25 1
            29   25  27 1
            30   27  26 1
///
ENTRY       D07100                      Drug
NAME        Amrubicin hydrochloride (JAN/USAN);
            Calsed (TN)
FORMULA     C25H25NO9. HCl
EXACT_MASS  519.1296
MOL_WEIGHT  519.9282
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB10
            Chemical structure group: DG00703
            Product (DG00703): D07100<JP>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 110311-30-3
            PubChem: 51091441
            LigandBox: D07100
            NIKKAJI: J364.427H
ATOM        36
            1   C8x C    20.2300  -15.6100
            2   C8x C    20.2300  -17.0100
            3   C8x C    21.4200  -17.7100
            4   C8y C    22.6800  -17.0100
            5   C8y C    22.6800  -15.6100
            6   C8x C    21.4200  -14.9100
            7   C5x C    23.8700  -17.7100
            8   C8y C    25.0600  -17.0100
            9   C8y C    25.0600  -15.6100
            10  C5x C    23.8700  -14.9100
            11  C8y C    26.3200  -17.7100
            12  C8y C    27.5100  -17.0100
            13  C8y C    27.5100  -15.6100
            14  C8y C    26.3200  -14.9100
            15  C1y C    28.7000  -17.7100
            16  C1x C    29.9600  -17.0100
            17  C1z C    29.9600  -15.6100
            18  C1x C    28.7000  -14.9100
            19  O5x O    23.8700  -19.1100
            20  O5x O    23.8700  -13.5100
            21  O1a O    26.3200  -13.5100
            22  O1a O    26.3200  -19.1100
            23  O2a O    28.7000  -19.1100
            24  C1y C    29.8900  -19.8100
            25  C5a C    31.1500  -14.9100
            26  C1a C    32.3400  -15.6100
            27  O5a O    31.1500  -13.5100
            28  N1a N    31.1500  -16.3100
            29  C1x C    29.8900  -21.2100
            30  C1y C    31.1500  -21.9100
            31  C1y C    32.3400  -21.2100
            32  C1x C    32.3400  -19.8100
            33  O2x O    31.1500  -19.1100
            34  O1a O    33.5553  -21.9051
            35  O1a O    31.1672  -23.3099
            36  X   Cl   35.7700  -17.2200
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    7  19 2
            23   10  20 2
            24   14  21 1
            25   11  22 1
            26   24  23 1 #Down
            27   15  23 1 #Down
            28   17  25 1 #Up
            29   25  26 1
            30   25  27 2
            31   17  28 1 #Down
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   24  33 1
            38   31  34 1 #Up
            39   30  35 1 #Up
///
ENTRY       D07101                      Drug
NAME        Bromopride (INN);
            Movipride (TN)
FORMULA     C14H22BrN3O2
EXACT_MASS  343.0895
MOL_WEIGHT  344.2474
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA04
EFFICACY    Anti-emetic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 4093-35-0
            PubChem: 51091442
            LigandBox: D07101
            NIKKAJI: J8.679G
ATOM        20
            1   C8y C    13.7900  -16.5200
            2   C8y C    13.7900  -15.1200
            3   C8x C    14.9800  -14.4200
            4   C8y C    16.1700  -15.1200
            5   C8y C    16.1700  -16.5200
            6   C8x C    14.9800  -17.2200
            7   N1a N    12.5300  -14.4200
            8   X   Br   12.5300  -17.2200
            9   C5a C    17.4300  -17.2200
            10  N1b N    18.6200  -16.5200
            11  C1b C    19.8800  -17.2200
            12  C1b C    21.0700  -16.5200
            13  N1c N    22.2600  -17.2200
            14  C1b C    23.4500  -16.5200
            15  C1a C    24.7100  -17.2200
            16  O2a O    17.4300  -14.4200
            17  O5a O    17.4300  -18.6200
            18  C1b C    22.2600  -18.6200
            19  C1a C    23.5200  -19.3200
            20  C1a C    17.4300  -13.0200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    4  16 1
            17    9  17 2
            18   13  18 1
            19   18  19 1
            20   16  20 1
///
ENTRY       D07102                      Drug
NAME        Alizapride (INN);
            Plitican (TN)
FORMULA     C16H21N5O2
EXACT_MASS  315.1695
MOL_WEIGHT  315.3702
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA05
            Chemical structure group: DG00058
EFFICACY    Anti-emetic, Dopamine D2 receptor antagonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 59338-93-1
            PubChem: 51091443
            LigandBox: D07102
            NIKKAJI: J10.911H
ATOM        23
            1   C8y C    14.3500  -24.0100
            2   C8y C    14.3500  -25.3400
            3   C8x C    13.2300  -26.0400
            4   C8y C    12.0400  -25.3400
            5   C8y C    12.0400  -24.0100
            6   C8x C    13.2300  -23.3800
            7   N4x N    10.8500  -23.3100
            8   N5x N    10.8500  -26.0400
            9   N5x N     9.7300  -24.6400
            10  O2a O    15.5400  -23.3800
            11  C5a C    15.5400  -26.0400
            12  N1b N    16.6600  -25.3400
            13  C1b C    17.8500  -26.0400
            14  O5a O    15.5400  -27.3700
            15  C1a C    15.5400  -21.9800
            16  C1y C    19.0681  -25.3499
            17  N1y N    20.2021  -26.1207
            18  C1x C    21.2820  -25.2771
            19  C1x C    20.8133  -23.9893
            20  C1x C    19.4438  -24.0371
            21  C1b C    20.2483  -27.5099
            22  C2b C    21.4691  -28.1617
            23  C2a C    22.6825  -27.4066
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
            10    9   8 2
            11    1  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 2
///
ENTRY       D07103                      Drug
NAME        Cerium oxalate
FORMULA     C6Ce2O12
EXACT_MASS  543.7498
MOL_WEIGHT  544.289
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      ATC code: A04AD02
EFFICACY    Anti-emetic
INTERACTION  
DBLINKS     CAS: 139-42-4
            PubChem: 96024422
            LigandBox: D07103
            NIKKAJI: J231.078C
ATOM        20
            1   O6a O    25.7121  -13.7781 #-
            2   O6a O    25.8052  -16.3816 #-
            3   C6a C    27.0008  -15.6299
            4   C6a C    27.0133  -14.2805
            5   O6a O    28.0972  -13.4201
            6   O6a O    28.1631  -16.3545
            7   C6a C    17.8377  -14.3925
            8   C6a C    17.8377  -15.7432
            9   O6a O    19.1224  -16.1606 #-
            10  O6a O    19.1224  -13.9751 #-
            11  O6a O    16.7450  -13.5986
            12  O6a O    16.7450  -16.5371
            13  O6a O    21.4850  -13.9699
            14  O6a O    21.4933  -16.1555 #-
            15  C6a C    22.7763  -15.7332
            16  C6a C    22.7711  -14.3825
            17  O6a O    24.0624  -16.1457
            18  O6a O    24.0541  -13.9603 #-
            19  Z   Ce   20.0900  -15.1900 #3+
            20  Z   Ce   24.9200  -15.0500 #3+
BOND        15
            1     2   3 1
            2     3   4 1
            3     1   4 1
            4     4   5 2
            5     3   6 2
            6     7   8 1
            7     8   9 1
            8     7  10 1
            9     7  11 2
            10    8  12 2
            11   14  15 1
            12   15  16 1
            13   13  16 2
            14   15  17 2
            15   16  18 1
///
ENTRY       D07104                      Drug
NAME        Cyclobutyrol (INN)
FORMULA     C10H18O3
EXACT_MASS  186.1256
MOL_WEIGHT  186.2481
REMARK      ATC code: A05AX03
EFFICACY    Choleretic
DBLINKS     CAS: 512-16-3
            PubChem: 51091444
            ChEBI: 61024
            LigandBox: D07104
            NIKKAJI: J2.058C
ATOM        13
            1   C1x C    17.1500  -17.8500
            2   C1x C    17.1500  -19.2500
            3   C1x C    18.3624  -19.9500
            4   C1x C    19.5749  -19.2500
            5   C1z C    19.5749  -17.8500
            6   C1x C    18.3624  -17.1500
            7   O1a O    20.8060  -17.1390
            8   C1c C    20.8061  -18.5609
            9   C1b C    22.0111  -17.8652
            10  C6a C    20.8059  -19.9499
            11  C1a C    23.1936  -18.5480
            12  O6a O    22.0183  -20.6499
            13  O6a O    19.5815  -20.6568
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
///
ENTRY       D07105                      Drug
NAME        Citiolone (INN)
FORMULA     C6H9NO2S
EXACT_MASS  159.0354
MOL_WEIGHT  159.2062
REMARK      ATC code: A05BA04
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 1195-16-0
            PubChem: 51091445
            LigandBox: D07105
            NIKKAJI: J7.308C
ATOM        10
            1   S2x S    15.7716  -16.3439
            2   C1x C    16.1592  -17.6909
            3   C1x C    17.5601  -17.7384
            4   C1y C    18.0382  -16.4209
            5   C5x C    16.9329  -15.5590
            6   O5x O    16.9100  -14.1706
            7   N1b N    19.2724  -15.7500
            8   C5a C    20.4849  -16.4500
            9   C1a C    21.6973  -15.7500
            10  O5a O    20.4849  -17.8498
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
///
ENTRY       D07106                      Drug
NAME        Albendazole oxide (INN)
FORMULA     C12H15N3O3S
EXACT_MASS  281.0834
MOL_WEIGHT  281.3308
REMARK      Same as: C02809
            ATC code: P02CA03
            Chemical structure group: DG01022
            Product (DG01022): D00134<JP/US>
EFFICACY    Anthelmintic
COMMENT     Benzimidazole derivative
            Inhibiton of microtubule-organizing
TARGET      fumarate reductase
INTERACTION  
DBLINKS     CAS: 54029-12-8
            PubChem: 51091446
            ChEBI: 16959
            LigandBox: D07106
            NIKKAJI: J33.174K
ATOM        19
            1   C8x C    12.4600  -17.5000
            2   C8y C    12.4600  -18.9000
            3   C8x C    13.6724  -19.6000
            4   C8y C    14.8849  -18.9000
            5   C8y C    14.8849  -17.5000
            6   C8x C    13.6724  -16.8000
            7   N5x N    16.2164  -19.3326
            8   C8y C    17.0393  -18.2000
            9   N4x N    16.2164  -17.0674
            10  S4a S    11.2476  -19.6000
            11  C1b C    10.0351  -18.9000
            12  C1b C     8.8227  -19.6000
            13  C1a C     7.6103  -18.9000
            14  O3c O    11.2476  -20.9998
            15  N1b N    18.4100  -18.2000
            16  C7a C    19.1100  -19.4124
            17  O7a O    20.5098  -19.4124
            18  C1a C    21.2003  -20.6080
            19  O6a O    18.4196  -20.6079
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   10  14 2
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
///
ENTRY       D07107                      Drug
NAME        Dantron (INN);
            Danthron;
            Pilules Vinchy N.F. (TN)
FORMULA     C14H8O4
EXACT_MASS  240.0423
MOL_WEIGHT  240.2109
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Same as: C10312
            ATC code: A06AB03
EFFICACY    Laxative (cathartic)
INTERACTION  
DBLINKS     CAS: 117-10-2
            PubChem: 51091447
            ChEBI: 3682
            PDB-CCD: CHZ
            LigandBox: D07107
            NIKKAJI: J2.905J
ATOM        18
            1   C8x C    13.3000  -16.5900
            2   C8x C    13.3000  -17.9900
            3   C8y C    14.5124  -18.6900
            4   C8y C    15.7249  -17.9900
            5   C8y C    15.7249  -16.5900
            6   C8x C    14.5124  -15.8900
            7   C5x C    16.9373  -18.6900
            8   C8y C    18.1497  -17.9900
            9   C8y C    18.1497  -16.5900
            10  C5x C    16.9373  -15.8900
            11  C8y C    19.3622  -18.6900
            12  C8x C    20.5746  -17.9900
            13  C8x C    20.5746  -16.5900
            14  C8x C    19.3622  -15.8900
            15  O5x O    16.9373  -14.4900
            16  O5x O    16.9373  -20.0900
            17  O1a O    14.5124  -20.0898
            18  O1a O    19.3622  -20.0897
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 2
            19    3  17 1
            20   11  18 1
///
ENTRY       D07108                      Drug
NAME        Sodium tartrate (NF)
FORMULA     C4H4O6. 2H2O. 2Na
EXACT_MASS  230.0015
MOL_WEIGHT  230.0811
REMARK      ATC code: A06AD21
EFFICACY    Laxative
DBLINKS     PubChem: 51091448
            LigandBox: D07108
ATOM        14
            1   O6a O    24.3279  -18.8054 #-
            2   C6a C    25.5379  -18.1069
            3   C1c C    26.7479  -18.8054
            4   C1c C    27.9579  -18.1069
            5   C6a C    29.1679  -18.8054
            6   O6a O    30.3631  -18.1154 #-
            7   O6a O    25.5379  -16.7099
            8   O6a O    29.1680  -20.2025
            9   O1a O    26.7480  -20.2279
            10  O1a O    27.9579  -16.6921
            11  Z   Na   31.9925  -18.1750 #+
            12  Z   Na   21.8295  -18.4590 #+
            13  O0  O    36.7500  -18.2700
            14  O0  O    36.7500  -18.2700
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1 #Up
            9     4  10 1 #Up
BRACKET     1    34.5100  -19.1800   34.5100  -17.2200
            1    37.4500  -17.2200   37.4500  -19.1800
            1  2
  ORIGINAL  1   13
  REPEAT    1   14
///
ENTRY       D07109                      Drug
NAME        Broxyquinoline (INN);
            Starogyn (TN)
FORMULA     C9H5Br2NO
EXACT_MASS  300.8738
MOL_WEIGHT  302.9501
REMARK      ATC code: A07AX01 G01AC06 P01AA01
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Quinoline derivative
DBLINKS     CAS: 521-74-4
            PubChem: 51091449
            LigandBox: D07109
            NIKKAJI: J6.615J
ATOM        13
            1   C8x C    29.9600  -17.7100
            2   C8x C    29.9600  -19.1100
            3   C8x C    28.7000  -19.8100
            4   C8y C    27.5100  -19.1100
            5   C8y C    27.5100  -17.7100
            6   N5x N    28.7000  -17.0100
            7   C8y C    26.3200  -19.8100
            8   C8x C    25.0600  -19.1100
            9   C8y C    25.0600  -17.7100
            10  C8y C    26.3200  -17.0100
            11  O1a O    26.3200  -15.6100
            12  X   Br   23.8700  -17.0100
            13  X   Br   26.3200  -21.2100
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    9  12 1
            14    7  13 1
///
ENTRY       D07110                      Drug
NAME        Acetarsol (INN);
            Acetarsone
FORMULA     C8H10AsNO5
EXACT_MASS  274.9775
MOL_WEIGHT  275.0903
REMARK      ATC code: A07AX02 G01AB01 P01CD02
EFFICACY    Anthelmintic, Antiprotozoal
COMMENT     Arsenic compound
DBLINKS     CAS: 97-44-9
            PubChem: 51091450
            NIKKAJI: J1.495H
ATOM        15
            1   C8y C    22.5354  -18.0084
            2   C8x C    22.5354  -19.3492
            3   C8x C    23.6965  -20.0195
            4   C8y C    24.8577  -19.3492
            5   C8y C    24.8577  -18.0084
            6   C8x C    23.6965  -17.3381
            7   Z   As   21.3744  -17.3381
            8   N1b N    26.0367  -17.3275
            9   O1a O    25.8267  -20.1701
            10  C5a C    27.2657  -18.0365
            11  C1a C    28.4927  -17.3269
            12  O5a O    27.2659  -19.4596
            13  O0  O    21.8767  -15.9858
            14  O1a O    20.1620  -16.6381
            15  O1a O    20.8721  -18.6204
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     4   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13    7  13 2
            14    7  14 1
            15    7  15 1
///
ENTRY       D07111                      Drug
NAME        Nifuroxazide (INN)
FORMULA     C12H9N3O5
EXACT_MASS  275.0542
MOL_WEIGHT  275.217
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      ATC code: A07AX03
EFFICACY    Antibacterial
COMMENT     Nitrofuran derivative
DBLINKS     CAS: 965-52-6
            PubChem: 51091451
            LigandBox: D07111
            NIKKAJI: J7.199D
ATOM        20
            1   C8y C    22.5470  -19.0652
            2   C8x C    22.9725  -20.3513
            3   C8x C    24.3272  -20.3440
            4   C8y C    24.7389  -19.0533
            5   O2x O    23.6386  -18.2629
            6   C2b C    25.8933  -18.3812
            7   N2b N    27.0665  -19.0585
            8   N1b N    28.2397  -18.3812
            9   C5a C    29.4129  -19.0585
            10  C8y C    30.5862  -18.3812
            11  C8x C    31.7794  -19.1381
            12  C8x C    32.9527  -18.4609
            13  C8y C    32.9529  -17.1062
            14  C8x C    31.7597  -16.4171
            15  C8x C    30.5864  -17.0942
            16  O1a O    34.1546  -16.4126
            17  O5a O    29.4129  -20.4132
            18  N2b N    21.1996  -18.6358 #+
            19  O3a O    21.2151  -17.2200
            20  O3a O    20.0091  -19.5853 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18    9  17 2
            19    1  18 1
            20   18  19 2
            21   18  20 1
///
ENTRY       D07113                      Drug
NAME        Loperamide oxide (INN)
FORMULA     C29H33ClN2O3
EXACT_MASS  492.218
MOL_WEIGHT  493.0369
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: A07DA05
            Chemical structure group: DG00092
            Product (DG00092): D00729<JP/US>
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
            OPRK1 [HSA:4986] [KO:K04214]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 106900-12-3
            PubChem: 51091452
            LigandBox: D07113
ATOM        35
            1   C8x C    24.4300  -23.6600
            2   C8x C    24.4300  -24.9900
            3   C8x C    25.6200  -25.6900
            4   C8x C    26.8100  -24.9900
            5   C8y C    26.8100  -23.6600
            6   C8x C    25.6200  -23.0300
            7   C8x C    29.1200  -24.9900
            8   C8y C    29.1200  -23.6600
            9   C1d C    27.9300  -23.0300
            10  C8x C    30.3100  -25.6900
            11  C8x C    31.4300  -24.9900
            12  C8x C    31.4300  -23.6600
            13  C8x C    30.3100  -23.0300
            14  C5a C    24.7100  -21.3500
            15  N1c N    23.5900  -22.0500
            16  O5a O    24.7100  -20.0200
            17  C1b C    27.9300  -21.6300
            18  C1b C    29.1900  -20.9300
            19  N2y N    29.1900  -19.5300 #+
            20  C1x C    30.3800  -18.8300
            21  C1x C    30.3800  -17.4300
            22  C1z C    29.1900  -16.7300
            23  C1x C    27.9300  -17.4300
            24  C1x C    27.9300  -18.8300
            25  C1a C    22.3300  -21.4200
            26  C1a C    23.5900  -23.4500
            27  C8y C    29.1900  -15.3300
            28  C8x C    30.4500  -14.6300
            29  C8x C    30.4500  -13.2300
            30  C8y C    29.2600  -12.5300
            31  C8x C    28.0000  -13.2300
            32  C8x C    28.0000  -14.6300
            33  O1a O    30.3800  -16.0300
            34  X   Cl   29.2600  -11.1300
            35  O3a O    30.2768  -20.4125 #-
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   15  25 1
            28   15  26 1
            29   22  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   22  33 1 #Down
            37   30  34 1
            38   19  35 1
///
ENTRY       D07114                      Drug
NAME        Etilamfetamine (INN)
FORMULA     C11H17N
EXACT_MASS  163.1361
MOL_WEIGHT  163.2594
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA06
EFFICACY    Appetite suppressant
COMMENT     Amfetamine [DR:D07445] derivative
INTERACTION  
DBLINKS     CAS: 457-87-4
            PubChem: 51091453
            LigandBox: D07114
            NIKKAJI: J5.759B
ATOM        12
            1   C8x C    16.3100  -17.4300
            2   C8x C    16.3100  -18.8300
            3   C8x C    17.5224  -19.5300
            4   C8x C    18.7349  -18.8300
            5   C8y C    18.7349  -17.4300
            6   C8x C    17.5224  -16.7300
            7   C1b C    19.9724  -16.7300
            8   C1c C    21.1849  -17.4300
            9   N1b N    22.3973  -16.7300
            10  C1b C    23.6097  -17.4300
            11  C1a C    24.8222  -16.7300
            12  C1a C    21.1849  -18.8298
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
///
ENTRY       D07115                      Drug
NAME        Clobenzorex (INN)
FORMULA     C16H18ClN
EXACT_MASS  259.1128
MOL_WEIGHT  259.7738
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA08
EFFICACY    Appetite suppressant
COMMENT     Amphetamine [DR:D07445] derivative
INTERACTION  
DBLINKS     CAS: 13364-32-4
            PubChem: 51091454
            LigandBox: D07115
            NIKKAJI: J8.101I
ATOM        18
            1   C8x C    24.0800  -15.8200
            2   C8x C    24.0800  -14.4200
            3   C8x C    22.8900  -13.7200
            4   C8x C    21.7000  -14.4200
            5   C8y C    21.7000  -15.8200
            6   C8y C    22.8900  -16.5200
            7   C1b C    20.4400  -16.5200
            8   N1b N    19.2500  -15.8200
            9   C1c C    18.0600  -16.5200
            10  C1b C    16.8000  -15.8200
            11  C8y C    15.6100  -16.5200
            12  C8x C    14.4200  -15.7500
            13  C8x C    13.1600  -16.4500
            14  C8x C    13.1600  -17.8500
            15  C8x C    14.4200  -18.6200
            16  C8x C    15.6100  -17.9200
            17  X   Cl   22.8900  -17.9200
            18  C1a C    18.0600  -17.9200
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    6  17 1
            19    9  18 1
///
ENTRY       D07116                      Drug
NAME        Alclometasone (INN)
FORMULA     C22H29ClO5
EXACT_MASS  408.1704
MOL_WEIGHT  408.9157
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB10 S01BA10
            Chemical structure group: DG00415
            Product (DG00415): D01820<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 67452-97-5
            PubChem: 51091455
            ChEBI: 53776
            LigandBox: D07116
            NIKKAJI: J18.598A
ATOM        28
            1   C2x C    22.7026  -20.4659
            2   C5x C    22.7026  -21.8362
            3   C2x C    23.8893  -22.5214
            4   C2y C    25.0761  -21.8362
            5   C1z C    25.0761  -20.4659
            6   C2x C    23.8893  -19.7807
            7   C1x C    26.2629  -22.5214
            8   C1y C    27.4496  -21.8362
            9   C1y C    27.4496  -20.4659
            10  C1y C    26.2629  -19.7807
            11  C1y C    28.6363  -19.7807
            12  C1z C    28.6364  -18.4103
            13  C1x C    27.4497  -17.7251
            14  C1y C    26.2629  -18.4103
            15  C1x C    31.0099  -19.7809
            16  C1y C    31.0100  -18.4105
            17  C1z C    29.8233  -17.7252
            18  C1a C    28.6364  -17.0400
            19  C1a C    25.0761  -19.0955
            20  O1a O    25.0781  -17.7263
            21  X   Cl   28.6219  -22.5131
            22  C1a C    32.3214  -17.9381
            23  O1a O    31.0100  -17.0401
            24  C5a C    29.8233  -16.1449
            25  O5x O    21.5158  -22.5214
            26  O5a O    31.0224  -15.6628
            27  C1b C    28.6728  -15.3676
            28  O1a O    27.4239  -15.9759
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23   14  20 1 #Up
            24    8  21 1 #Down
            25   16  22 1 #Down
            26   17  23 1 #Down
            27   17  24 1 #Up
            28    2  25 2
            29   24  26 2
            30   24  27 1
            31   27  28 1
///
ENTRY       D07117                      Drug
NAME        Metahexamide (INN)
FORMULA     C14H21N3O3S
EXACT_MASS  311.1304
MOL_WEIGHT  311.3998
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB10
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 565-33-3
            PubChem: 51091456
            LigandBox: D07117
            NIKKAJI: J9.421H
ATOM        21
            1   C8y C    21.7700  -11.6900
            2   C8y C    21.7700  -10.2900
            3   C8x C    23.0300   -9.5900
            4   C8y C    24.2200  -10.2900
            5   C8x C    24.2200  -11.6900
            6   C8x C    23.0300  -12.3900
            7   S4a S    25.4800   -9.5200
            8   N1b N    26.6700  -10.2200
            9   O3c O    24.5000   -8.5400
            10  O3c O    26.4600   -8.5400
            11  C5a C    27.8600   -9.5900
            12  N1b N    29.0500  -10.2200
            13  C1y C    30.2400   -9.5900
            14  O5a O    27.8600   -8.1900
            15  C1x C    30.2400   -8.1900
            16  C1x C    31.4300   -7.4200
            17  C1x C    32.6900   -8.1900
            18  C1x C    32.6900   -9.5900
            19  C1x C    31.4300  -10.2900
            20  N1a N    20.5634   -9.5800
            21  C1a C    20.5634  -12.4000
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21    2  20 1
            22    1  21 1
///
ENTRY       D07118                      Drug
NAME        Glisoxepide (INN)
FORMULA     C20H27N5O5S
EXACT_MASS  449.1733
MOL_WEIGHT  449.5239
CLASS       Antidiabetic agent
             DG01508  Sulfonylurea receptor agonist
              DG01734  Sulfonylurea
             DG02044  Hypoglycemic agent
              DG01734  Sulfonylurea
REMARK      ATC code: A10BB11
EFFICACY    Antidiabetic, Hypoglycemic, Sulfonylurea receptor agonist
COMMENT     Sulfonylurea
TARGET      ABCC8 (SUR1) [HSA:6833] [KO:K05032]
INTERACTION  
DBLINKS     CAS: 25046-79-1
            PubChem: 51091457
            LigandBox: D07118
            NIKKAJI: J20.337H
ATOM        31
            1   C8x C    19.3900  -18.2700
            2   C8y C    19.3900  -19.6700
            3   C8x C    20.5800  -20.3000
            4   C8x C    21.7700  -19.6700
            5   C8y C    21.7700  -18.2700
            6   C8x C    20.5800  -17.5700
            7   S4a S    22.9600  -17.5700
            8   N1b N    24.1500  -18.2700
            9   C5a C    25.3400  -17.5700
            10  N1b N    26.5300  -18.2700
            11  O3c O    23.8000  -16.1000
            12  O3c O    21.9800  -16.1000
            13  O5a O    25.4100  -16.3800
            14  C1b C    18.1776  -20.3700
            15  C1b C    16.9651  -19.6700
            16  N1b N    15.7527  -20.3700
            17  C5a C    14.5403  -19.6700
            18  C8y C    13.3278  -20.3700
            19  C1x C    27.8000  -15.8747
            20  C1x C    28.8967  -15.0110
            21  C1x C    30.2621  -15.3224
            22  C1x C    30.8640  -16.5756
            23  N1y N    27.8000  -17.2837
            24  C1x C    30.2630  -17.8429
            25  C1x C    28.8967  -18.1545
            26  O5a O    14.5403  -18.2701
            27  C8x C    12.0947  -19.6578
            28  C8y C    11.0921  -20.7776
            29  O2x O    11.6250  -21.9798
            30  N5x N    13.1176  -21.8400
            31  C1a C     9.6800  -20.5544
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12    7  12 2
            13    9  13 2
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   21  22 1
            20   19  23 1
            21   22  24 1
            22   20  21 1
            23   23  25 1
            24   19  20 1
            25   24  25 1
            26   10  23 1
            27   17  26 2
            28   18  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 1
            32   18  30 2
            33   28  31 1
///
ENTRY       D07119                      Drug
NAME        Alendronic acid (INN)
FORMULA     C4H13NO7P2
EXACT_MASS  249.0167
MOL_WEIGHT  249.096
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Same as: C07752
            ATC code: M05BA04
            Chemical structure group: DG00783
            Product (DG00783): D00939<JP/US>
            Product (mixture): D10841<US>
EFFICACY    Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bishposphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 66376-36-1
            PubChem: 51091458
            ChEBI: 2567
            PDB-CCD: 212 AHD
            LigandBox: D07119
            NIKKAJI: J363.022F
ATOM        14
            1   P1b P    20.5100  -20.4400
            2   C1d C    21.9100  -20.4400
            3   C1b C    21.9100  -18.5500
            4   O1a O    21.9100  -21.8400
            5   P1b P    23.3100  -20.4400
            6   O1c O    24.7100  -20.4400
            7   O1c O    19.1100  -20.4400
            8   O1c O    20.5100  -19.0400
            9   O1c O    23.3100  -19.0400
            10  C1b C    23.1224  -17.8500
            11  C1b C    23.1225  -16.4502
            12  N1a N    24.3181  -15.7598
            13  O1c O    20.5100  -21.8400
            14  O1c O    23.3100  -21.8400
BOND        13
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 1
            6     1   7 1
            7     1   8 2
            8     5   9 2
            9     3  10 1
            10   10  11 1
            11   11  12 1
            12    1  13 1
            13    5  14 1
///
ENTRY       D07120                      Drug
NAME        Dextranomer (INN);
            Debrisan (TN)
REMARK      ATC code: D03AX02
EFFICACY    Cicatrizant
COMMENT     Dermatological, Wound healing
DBLINKS     CAS: 56087-11-7
            PubChem: 51091459
///
ENTRY       D07121                      Drug
NAME        Alfatradiol (INN);
            17alpha-Estradiol
FORMULA     C18H24O2
EXACT_MASS  272.1776
MOL_WEIGHT  272.382
REMARK      Same as: C02537
EFFICACY    5alpha-Reductase inhibitor
COMMENT     Topical treatment of androgenetic alopecia
TARGET      SRD5A1 [HSA:6715] [KO:K12343]
            SRD5A2 [HSA:6716] [KO:K12344]
            NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 57-91-0
            PubChem: 51091460
            ChEBI: 17160
            LigandBox: D07121
            NIKKAJI: J4.586A
ATOM        20
            1   C8x C    23.3823  -19.4750
            2   C8y C    23.3823  -20.8380
            3   C8x C    24.5627  -21.5196
            4   C8y C    25.7432  -20.8380
            5   C8y C    25.7432  -19.4750
            6   C8x C    24.5627  -18.7935
            7   C1x C    26.9236  -21.5196
            8   C1x C    28.1040  -20.8380
            9   C1y C    28.1040  -19.4750
            10  C1y C    26.9236  -18.7935
            11  C1y C    29.2845  -18.7935
            12  C1z C    29.2845  -17.4304
            13  C1x C    28.1040  -16.7489
            14  C1x C    26.9236  -17.4304
            15  C1x C    31.6453  -18.7935
            16  C1x C    31.6453  -17.4304
            17  C1y C    30.4649  -16.7489
            18  O1a O    22.2019  -21.5196
            19  C1a C    29.2845  -16.0674
            20  O1a O    30.4651  -15.3301
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Down
///
ENTRY       D07122                      Drug
NAME        Alfentanil (INN);
            Rapifen (TN)
FORMULA     C21H32N6O3
EXACT_MASS  416.2536
MOL_WEIGHT  416.5172
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      Same as: C08005
            ATC code: N01AH02
            Chemical structure group: DG00792
            Product (DG00792): D00835<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     synthetic opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 71195-58-9
            PubChem: 51091461
            ChEBI: 2569
            LigandBox: D07122
            NIKKAJI: J330.279B
ATOM        30
            1   C8x C    17.1500  -27.4400
            2   C8x C    17.1500  -28.8400
            3   C8x C    18.3400  -29.5400
            4   C8x C    19.6000  -28.8400
            5   C8y C    19.6000  -27.4400
            6   C8x C    18.3400  -26.7400
            7   N1c N    20.7900  -26.7400
            8   C1z C    22.0500  -27.4400
            9   C1x C    22.0500  -28.8400
            10  C1x C    23.2400  -29.5400
            11  N1y N    24.4300  -28.8400
            12  C1x C    24.4300  -27.4400
            13  C1x C    23.2400  -26.7400
            14  C1b C    25.6900  -29.5400
            15  C1b C    26.8800  -28.8400
            16  N4y N    28.0700  -29.5400
            17  N5x N    28.4200  -30.8700
            18  N5x N    29.8200  -30.8700
            19  N4y N    30.3100  -29.6100
            20  C8y C    29.1900  -28.7700
            21  C5a C    20.7900  -25.3400
            22  O5a O    19.6000  -24.6400
            23  C1b C    22.0500  -24.6400
            24  C1a C    23.2400  -25.3400
            25  C1b C    20.7900  -28.1400
            26  O2a O    20.7900  -29.5400
            27  C1a C    19.6000  -30.2400
            28  O5x O    29.1900  -27.3700
            29  C1b C    31.5000  -28.9100
            30  C1a C    32.6900  -29.6100
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23    7  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   20  28 2
            31   29  30 1
            32   29  19 1
///
ENTRY       D07123                      Drug
NAME        Incadronate disodium hydrate (JAN);
            Bisphonal (TN)
FORMULA     C8H17NO6P2. 2Na. H2O
EXACT_MASS  349.0432
MOL_WEIGHT  349.166
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Chemical structure group: DG01266
EFFICACY    Antihypercalcemia, Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     PubChem: 51091462
            LigandBox: D07123
ATOM        20
            1   O0  O    33.4632  -21.8189
            2   C1x C    22.7500  -16.7300
            3   C1x C    23.8700  -15.8200
            4   C1x C    25.2000  -16.1700
            5   C1y C    25.8300  -17.4300
            6   C1x C    22.7500  -18.1300
            7   C1x C    25.2000  -18.6900
            8   C1x C    23.8700  -18.9700
            9   N1b N    27.2300  -17.4300
            10  C1c C    27.9300  -18.6200
            11  P1b P    29.3300  -18.6200
            12  P1b P    27.2300  -19.8100
            13  O1c O    26.5300  -21.0700 #-
            14  O1c O    26.0400  -19.1100
            15  O1c O    28.4900  -20.5100
            16  O1c O    30.7300  -18.6200
            17  O1c O    29.3300  -17.2200 #-
            18  O1c O    29.3300  -20.0200
            19  Z   Na   31.1500  -17.0100 #+
            20  Z   Na   26.0987  -22.9491 #+
BOND        17
            1     4   5 1
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 2
///
ENTRY       D07124                      Drug
NAME        Alfuzosin (INN);
            Xatral (TN)
FORMULA     C19H27N5O4
EXACT_MASS  389.2063
MOL_WEIGHT  389.4488
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04CA01
            Chemical structure group: DG00489
            Product (DG00489): D01692<US>
EFFICACY    Antidysuria, Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1A [HSA:148] [KO:K04135]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 81403-80-7
            PubChem: 51091463
            ChEBI: 51141
            LigandBox: D07124
            NIKKAJI: J34.501F
ATOM        28
            1   N5x N    26.1100   -9.5200
            2   C8y C    26.1100   -8.1200
            3   N5x N    27.3000   -7.4200
            4   C8y C    28.4900   -8.1200
            5   C8y C    28.4900   -9.5200
            6   C8y C    27.3000  -10.2200
            7   C8x C    29.7500   -7.4200
            8   C8y C    30.9400   -8.1200
            9   C8y C    30.9400   -9.5200
            10  C8x C    29.7500  -10.2200
            11  O2a O    32.1300  -10.2200
            12  C1a C    33.3200   -9.5200
            13  O2a O    32.1300   -7.4200
            14  C1a C    33.3200   -8.0500
            15  N1c N    24.8500   -7.4200
            16  C1b C    23.6600   -8.0500
            17  C1a C    24.8500   -5.9500
            18  C1b C    22.4700   -7.4200
            19  C1b C    21.2800   -8.0500
            20  N1b N    20.0900   -7.4200
            21  C5a C    18.9000   -8.0500
            22  O5a O    18.9000   -9.5200
            23  N1a N    27.3000  -11.6200
            24  C1x C    15.4000   -7.2800
            25  C1x C    15.8900   -5.9500
            26  C1x C    17.2900   -5.9500
            27  C1y C    17.7100   -7.3500
            28  O2x O    16.5200   -8.1200
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14    8  13 1
            15   13  14 1
            16    2  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24    6  23 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   24  28 1
            30   21  27 1
///
ENTRY       D07125                      Drug
NAME        Alimemazine (INN);
            Trimeprazine (BAN);
            Repeltin (TN)
FORMULA     C18H22N2S
EXACT_MASS  298.1504
MOL_WEIGHT  298.4457
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07172
            ATC code: R06AD01
            Chemical structure group: DG01101
            Product (DG01101): D02245<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 84-96-8
            PubChem: 51091464
            ChEBI: 9725
            LigandBox: D07125
            NIKKAJI: J4.905K
ATOM        21
            1   C8y C    25.6200  -20.5800
            2   N1y N    26.8800  -19.8800
            3   C8y C    25.6200  -21.9100
            4   C8x C    24.4300  -19.8800
            5   C8y C    28.0700  -20.5800
            6   C1b C    26.8800  -18.4100
            7   S2x S    26.8800  -22.6800
            8   C8x C    24.4300  -22.6100
            9   C8x C    23.2400  -20.5800
            10  C8y C    28.0700  -21.9800
            11  C8x C    29.2600  -19.8800
            12  C1c C    28.0700  -17.7100
            13  C8x C    23.2400  -21.9100
            14  C8x C    29.2600  -22.6800
            15  C8x C    30.5200  -20.5800
            16  C1b C    28.0700  -16.3100
            17  C1a C    29.2600  -18.4800
            18  C8x C    30.5200  -21.9100
            19  N1c N    29.2600  -15.6100
            20  C1a C    30.5200  -16.3800
            21  C1a C    29.2600  -14.2100
BOND        23
            1    12  16 1
            2    12  17 1
            3    14  18 2
            4    16  19 1
            5    19  20 1
            6    19  21 1
            7     7  10 1
            8     9  13 1
            9    15  18 1
            10    1   2 1
            11    1   3 2
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16    3   8 1
            17    4   9 2
            18    5  10 2
            19    5  11 1
            20    6  12 1
            21    8  13 2
            22   10  14 1
            23   11  15 2
///
ENTRY       D07126                      Drug
NAME        Almitrine (INN)
FORMULA     C26H29F2N7
EXACT_MASS  477.2453
MOL_WEIGHT  477.5522
REMARK      ATC code: R07AB07
            Chemical structure group: DG01120
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 27469-53-0
            PubChem: 51091465
            ChEBI: 53778
            LigandBox: D07126
            NIKKAJI: J10.730A
ATOM        35
            1   C8x C    14.8400  -18.7600
            2   C8y C    14.8400  -20.1600
            3   C8x C    16.0524  -20.8600
            4   C8x C    17.2649  -20.1600
            5   C8y C    17.2649  -18.7600
            6   C8x C    16.0524  -18.0600
            7   C1c C    18.4960  -18.0490
            8   C8y C    19.7012  -18.7447
            9   N1y N    18.4957  -16.6601
            10  C8x C    19.7016  -20.1596
            11  C8x C    20.9142  -20.8593
            12  C8y C    22.1265  -20.1589
            13  C8x C    22.1260  -18.7439
            14  C8x C    20.9134  -18.0443
            15  C1x C    19.6962  -15.9666
            16  C1x C    19.6959  -14.5666
            17  N1y N    18.4833  -13.8669
            18  C1x C    17.2828  -14.5604
            19  C1x C    17.2831  -15.9604
            20  C8y C    18.4829  -12.4600
            21  N5x N    19.6930  -11.7610
            22  C8y C    19.6927  -10.3610
            23  N5x N    18.4801   -9.6613
            24  C8y C    17.2700  -10.3603
            25  N5x N    17.2703  -11.7603
            26  N1b N    20.8882   -9.6702
            27  C1b C    22.0753  -10.3551
            28  C2b C    23.2663   -9.6668
            29  C2a C    24.4563  -10.3533
            30  N1b N    16.0724   -9.6691
            31  C1b C    14.8848  -10.3551
            32  C2b C    13.6933   -9.6674
            33  C2a C    12.5043  -10.3543
            34  X   F    13.6276  -20.8600
            35  X   F    23.3347  -20.8560
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   20  25 2
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 2
            33   24  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37    2  34 1
            38   12  35 1
///
ENTRY       D07127                      Drug
NAME        Norethandrolone (INN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AA09
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estrene derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 52-78-8
            PubChem: 51091466
            LigandBox: D07127
            NIKKAJI: J4.135A
ATOM        22
            1   C1x C    22.8900  -19.6000
            2   C5x C    22.8900  -20.9300
            3   C2x C    24.0100  -21.6300
            4   C2y C    25.2000  -20.9300
            5   C1y C    25.2000  -19.6000
            6   C1x C    24.0100  -18.9000
            7   C1x C    26.3200  -21.6300
            8   C1x C    27.5100  -20.9300
            9   C1y C    27.5100  -19.6000
            10  C1y C    26.3200  -18.9000
            11  C1y C    28.6300  -18.9000
            12  C1z C    28.6300  -17.5700
            13  C1x C    27.5100  -16.9400
            14  C1x C    26.3200  -17.5700
            15  O5x O    21.7000  -21.6300
            16  C1x C    31.0549  -18.9000
            17  C1x C    31.0549  -17.5700
            18  C1z C    29.8424  -16.8700
            19  O1a O    29.8424  -15.4702
            20  C1a C    28.6222  -16.1700
            21  C1b C    31.0379  -16.1796
            22  C1a C    32.2253  -16.8651
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   18  19 1 #Up
            23   12  20 1 #Up
            24   18  21 1 #Down
            25   21  22 1
///
ENTRY       D07128                      Drug
NAME        Ademetionine (INN);
            Transmetil (TN)
FORMULA     C15H22N6O5S
EXACT_MASS  398.1372
MOL_WEIGHT  398.4374
REMARK      ATC code: A16AA02
            Chemical structure group: DG00144
EFFICACY    Anti-inflammatory, Antirheumatic
DBLINKS     CAS: 17176-17-9
            PubChem: 51091467
            LigandBox: D07128
            NIKKAJI: J252.823A
ATOM        27
            1   O6a O    10.5000   -6.2300 #-
            2   C6a C    11.7124   -6.9300
            3   C1c C    12.9079   -6.2396
            4   O6a O    11.7125   -8.3298
            5   C1b C    14.0953   -6.9251
            6   N1a N    12.9080   -4.8303
            7   C1b C    15.2865   -6.2371
            8   S0  S    16.4760   -6.9238 #+
            9   C1b C    17.6661   -6.2365
            10  C1a C    16.4762   -8.3298
            11  C1y C    18.8562   -6.9235
            12  C1y C    19.2950   -8.2505
            13  C1y C    20.6985   -8.2430
            14  C1y C    21.1251   -6.9059
            15  O2x O    19.9852   -6.0870
            16  N4y N    22.4602   -6.4641
            17  C8y C    23.5922   -7.2771
            18  C8y C    24.7152   -6.4517
            19  N5x N    24.2772   -5.1286
            20  C8x C    22.8836   -5.1363
            21  N5x N    23.7462   -8.6686
            22  C8x C    25.0283   -9.2310
            23  N5x N    26.1512   -8.4056
            24  C8y C    25.9972   -7.0141
            25  N1a N    27.1140   -6.1930
            26  O1a O    21.5429   -9.3926
            27  O1a O    18.4823   -9.3818
BOND        29
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10   11   9 1 #Up
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   14  16 1 #Up
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   17  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   24  25 1
            28   13  26 1 #Down
            29   12  27 1 #Down
///
ENTRY       D07129                      Drug
NAME        Alosetron (INN)
FORMULA     C17H18N4O
EXACT_MASS  294.1481
MOL_WEIGHT  294.351
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A03AE01
            Chemical structure group: DG00046
            Product (DG00046): D02829<US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 122852-42-0
            PubChem: 51091468
            ChEBI: 253342
            PDB-CCD: S7Y
            LigandBox: D07129
            NIKKAJI: J532.750D
ATOM        22
            1   C1x C    25.9059  -17.5588
            2   N1y N    25.9059  -18.9636
            3   C5x C    27.1000  -19.6661
            4   C8y C    28.2941  -18.9636
            5   C8y C    28.2941  -17.5588
            6   C1x C    27.1000  -16.8564
            7   O5x O    27.1000  -21.0709
            8   C8y C    29.6990  -19.3851
            9   C8y C    30.4716  -18.2612
            10  N4y N    29.6990  -17.0671
            11  C8x C    30.2609  -20.6494
            12  C8x C    31.6657  -20.7899
            13  C8x C    32.4384  -19.6661
            14  C8x C    31.8764  -18.4017
            15  C1b C    24.6416  -19.6661
            16  C8y C    23.4475  -18.9636
            17  C1a C    30.1204  -15.7326
            18  C8y C    23.4475  -17.5588
            19  C1a C    24.6416  -16.8564
            20  N4x N    22.1129  -17.1374
            21  C8x C    21.3403  -18.2612
            22  N5x N    22.1129  -19.3851
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    2  15 1
            18   15  16 1
            19   10  17 1
            20   16  18 2
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 2
            25   16  22 1
///
ENTRY       D07130                      Drug
NAME        Carglumic acid (JAN/USAN/INN);
            Carbaglu (TN)
FORMULA     C6H10N2O5
EXACT_MASS  190.059
MOL_WEIGHT  190.154
REMARK      Same as: C05829
            Therapeutic category: 3999
            ATC code: A16AA05
            Product: D07130<JP/US>
EFFICACY    Antihyperammonemic
  DISEASE   NAGS deficiency [DS:H01032]
COMMENT     Treatment of hyperammonaemia due to N-acetylglutamate synthase (NAGS) deficiency
TARGET      CPS1 [HSA:1373] [KO:K01948]
  NETWORK   N10011  CPS1 activator for deficient NAGS
DBLINKS     CAS: 1188-38-1
            PubChem: 51091469
            ChEBI: 71028
            LigandBox: D07130
ATOM        13
            1   O6a O    14.9813  -16.8715
            2   C6a C    16.1938  -17.5716
            3   C1b C    17.4064  -16.8715
            4   C1b C    18.6189  -17.5716
            5   C1c C    19.8314  -16.8715
            6   C6a C    21.0440  -17.5716
            7   O6a O    22.2565  -16.8715
            8   O6a O    16.1938  -18.9715
            9   O6a O    21.0440  -18.9714
            10  N1b N    19.8314  -15.4715
            11  C5a C    18.6000  -14.7699
            12  O5a O    18.6017  -13.3698
            13  N1a N    17.4047  -15.4638
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     5  10 1 #Down
            10   10  11 1
            11   11  12 2
            12   11  13 1
///
ENTRY       D07131                      Drug
NAME        Ethyl biscoumacetate (INN)
FORMULA     C22H16O8
EXACT_MASS  408.0845
MOL_WEIGHT  408.3576
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01759  Dicumarol type coumarin derivative
REMARK      ATC code: B01AA08
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 548-00-5
            PubChem: 51091470
            LigandBox: D07131
            NIKKAJI: J6.442D
ATOM        30
            1   C8x C    14.9800  -16.4500
            2   C8x C    14.9800  -17.8500
            3   C8x C    16.1924  -18.5500
            4   C8y C    17.4049  -17.8500
            5   C8y C    17.4049  -16.4500
            6   C8x C    16.1924  -15.7500
            7   O7x O    18.6173  -18.5500
            8   C8y C    19.8298  -17.8500
            9   C8y C    19.8298  -16.4500
            10  C8y C    18.6173  -15.7500
            11  O6a O    21.0273  -18.5415
            12  C1c C    21.9522  -15.1900
            13  C8y C    24.4300  -16.3100
            14  C8y C    24.4300  -17.7100
            15  O7x O    25.6424  -18.4100
            16  C8y C    26.8549  -17.7100
            17  C8y C    26.8549  -16.3100
            18  C8y C    25.6424  -15.6100
            19  C8x C    28.0673  -18.4100
            20  C8x C    29.2797  -17.7100
            21  C8x C    29.2797  -16.3100
            22  C8x C    28.0673  -15.6100
            23  O6a O    23.2176  -18.4100
            24  O1a O    18.6173  -14.3500
            25  O1a O    25.6424  -14.2102
            26  C7a C    21.9681  -13.7901
            27  O7a O    23.1745  -13.0797
            28  C1b C    23.1626  -11.6798
            29  C1a C    24.3690  -10.9695
            30  O6a O    20.7656  -13.0935
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13    9  12 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   14  23 2
            26   12  13 1
            27   10  24 1
            28   18  25 1
            29   12  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
///
ENTRY       D07132                      Drug
NAME        Buprenorphine (JAN/INN);
            Temgesic (TN)
FORMULA     C29H41NO4
EXACT_MASS  467.3036
MOL_WEIGHT  467.6401
CLASS       Analgesic
             DG01984  Opioid analgesics
             DG01586  Opioid receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08007
            Therapeutic category: 1149
            ATC code: N02AE01 N07BC01
            Chemical structure group: DG00820
            Product (DG00820): D07132<JP/US> D00836<JP/US>
            Product (mixture): D10250<US>
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Morphinan derivative, Oripavine derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 52485-79-7
            PubChem: 51091471
            ChEBI: 3216
            LigandBox: D07132
            NIKKAJI: J291.229E
ATOM        34
            1   C1z C    16.5998  -15.1247
            2   C1z C    17.7863  -15.8227
            3   C1y C    15.4132  -15.8227
            4   C8y C    16.5998  -13.7986
            5   C1x C    17.7863  -14.4267
            6   C1y C    18.9729  -15.1247
            7   C1x C    17.7863  -17.2186
            8   C1x C    17.2280  -16.8697
            9   C1z C    15.4132  -17.1488
            10  O2x O    14.7851  -14.2872
            11  C8y C    15.4830  -13.1006
            12  C8y C    17.8561  -13.1006
            13  C1x C    20.1595  -14.4267
            14  N1y N    20.1595  -15.8227
            15  C1x C    18.9727  -13.7986
            16  C1y C    16.5998  -17.8468
            17  C1x C    16.0414  -16.1717
            18  C8y C    15.4830  -11.7047
            19  C8x C    17.8561  -11.7047
            20  C1b C    21.3460  -15.1945
            21  C8x C    16.6696  -11.0067
            22  O1a O    14.2965  -11.0067
            23  C1y C    22.5326  -15.8925
            24  C1x C    23.2305  -17.0790
            25  C1x C    23.9285  -15.8925
            26  O2a O    14.0173  -17.1488
            27  C1a C    13.3193  -15.9400
            28  C1d C    17.2978  -19.0557
            29  C1a C    18.6935  -19.0557
            30  C1d C    16.6094  -20.2477
            31  O1a O    17.9861  -20.2478
            32  C1a C    15.2041  -20.2478
            33  C1a C    17.2930  -21.4316
            34  C1a C    15.7619  -21.4443
BOND        40
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Down
            5     3   9 1
            6     3  10 1 #Down
            7     4  11 1
            8     4  12 2
            9     5  13 1
            10    6  14 1 #Up
            11    6  15 1
            12    7  16 1
            13    8  17 1
            14   11  18 2
            15   12  19 1
            16   14  20 1
            17   18  21 1
            18   18  22 1
            19    9  16 1
            20    9  17 1 #Down
            21   10  11 1
            22   12  15 1
            23   14  13 1 #Up
            24   19  21 2
            25    1   2 1
            26   20  23 1
            27    1   3 1
            28    1   4 1
            29   23  24 1
            30   23  25 1
            31   25  24 1
            32    9  26 1
            33   26  27 1
            34   16  28 1
            35   28  29 1 #Up
            36   28  30 1
            37   28  31 1 #Down
            38   30  32 1
            39   30  33 1
            40   30  34 1
///
ENTRY       D07133                      Drug
NAME        Raltegravir potassium (JAN/USAN);
            Isentress (TN)
FORMULA     C20H20FN6O5. K
EXACT_MASS  482.1116
MOL_WEIGHT  482.5067
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AJ01
            Chemical structure group: DG00666
            Product (DG00666): D07133<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]
INTERACTION  
DBLINKS     CAS: 871038-72-1
            PubChem: 51091472
            LigandBox: D07133
            NIKKAJI: J2.601.657F
ATOM        33
            1   C8y C    20.8600  -17.7100
            2   C5a C    22.0500  -17.0100
            3   N1b N    23.2400  -17.7100
            4   C1d C    24.5000  -17.0100
            5   C8y C    25.6900  -17.7100
            6   N5x N    26.8800  -17.0100
            7   C8y C    28.1400  -17.7100
            8   C5a C    29.3300  -17.0100
            9   N1b N    30.5200  -17.7100
            10  C1b C    31.7800  -17.0100
            11  C8y C    32.9700  -17.7100
            12  C8x C    34.1600  -17.0100
            13  C8x C    35.3500  -17.7100
            14  N4y N    25.6900  -19.1100
            15  C8y C    26.8800  -19.8100
            16  C8y C    28.1400  -19.1100
            17  C8x C    32.9700  -19.1100
            18  C8x C    34.1600  -19.8100
            19  C8y C    35.3500  -19.1100
            20  O5a O    29.3300  -15.6100
            21  O5x O    26.8800  -21.2100
            22  C1a C    24.5000  -19.8100
            23  O1a O    29.3300  -19.8100 #-
            24  C1a C    23.6600  -15.8900
            25  C1a C    25.2000  -15.8200
            26  O5a O    22.0500  -15.6100
            27  O2x O    19.6700  -16.8700
            28  C8y C    18.5500  -17.7100
            29  N5x N    19.0400  -19.0400
            30  N5x N    20.4400  -19.0400
            31  C1a C    17.2200  -17.2900
            32  X   F    36.5400  -19.8100
            33  Z   K    30.9192  -19.8135 #+
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    5  14 1
            14   14  15 1
            15   15  16 1
            16   16   7 2
            17   11  17 1
            18   17  18 2
            19   18  19 1
            20   19  13 2
            21    8  20 2
            22   15  21 2
            23   14  22 1
            24   16  23 1
            25    4  24 1
            26    4  25 1
            27    2  26 2
            28    1  27 1
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32    1  30 2
            33   28  31 1
            34   19  32 1
///
ENTRY       D07134                      Drug
NAME        Flocoumafen (JAN)
FORMULA     C33H25F3O4
EXACT_MASS  542.1705
MOL_WEIGHT  542.5444
REMARK      Same as: C18696
EFFICACY    Anticoagulant, Rodenticide
COMMENT     Coumarin [DR:D07751] derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
DBLINKS     CAS: 90035-08-8
            PubChem: 51091473
            ChEBI: 81894
            LigandBox: D07134
            NIKKAJI: J248.024G
ATOM        40
            1   C8y C    20.5100  -16.8700
            2   C8y C    20.5100  -18.2700
            3   C8x C    19.3200  -18.9700
            4   C8x C    18.0600  -18.2700
            5   C8x C    18.0600  -16.8700
            6   C8x C    19.3200  -16.1700
            7   O7x O    21.7000  -16.1700
            8   C8y C    22.9600  -16.8700
            9   C8y C    22.9600  -18.2700
            10  C8y C    21.7000  -18.9700
            11  O6a O    24.1500  -16.1700
            12  O1a O    21.7000  -20.3700
            13  C1y C    24.1500  -18.9700
            14  C1x C    25.3400  -18.2700
            15  C1y C    26.6000  -18.9700
            16  C1x C    26.6000  -20.3700
            17  C8y C    25.4100  -21.0700
            18  C8y C    24.1500  -20.3700
            19  C8x C    25.4100  -22.4700
            20  C8x C    24.1500  -23.1700
            21  C8x C    22.9600  -22.4700
            22  C8x C    22.9600  -21.0700
            23  C8y C    27.7900  -18.2700
            24  C8x C    27.7900  -16.8700
            25  C8x C    29.0500  -16.1700
            26  C8y C    30.2400  -16.8700
            27  C8x C    30.2400  -18.2700
            28  C8x C    29.0500  -18.9700
            29  O2a O    31.4300  -16.1700
            30  C1b C    32.6200  -16.8700
            31  C8y C    33.8100  -16.1700
            32  C8x C    33.8100  -14.7700
            33  C8x C    35.0700  -14.0700
            34  C8y C    36.2600  -14.7700
            35  C8x C    36.2600  -16.1700
            36  C8x C    35.0700  -16.8700
            37  C1d C    37.4500  -14.0700
            38  X   F    38.1500  -15.2600
            39  X   F    38.6400  -13.3700
            40  X   F    36.7500  -12.8800
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 2
            13   10  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 2
            26   15  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   26  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 2
            41   31  36 1
            42   34  37 1
            43   37  38 1
            44   37  39 1
            45   37  40 1
///
ENTRY       D07135                      Drug
NAME        Clorindione (INN);
            G-25766
FORMULA     C15H9ClO2
EXACT_MASS  256.0291
MOL_WEIGHT  256.6838
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01761  Phenindion type coumarin derivative
REMARK      ATC code: B01AA09
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     Phenindione (indandione) derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 1146-99-2
            PubChem: 51091474
            LigandBox: D07135
            NIKKAJI: J7.282F
ATOM        18
            1   C8x C    12.5300  -17.8500
            2   C8x C    12.5300  -19.2500
            3   C8x C    13.7424  -19.9500
            4   C8y C    14.9549  -19.2500
            5   C8y C    14.9549  -17.8500
            6   C8x C    13.7424  -17.1500
            7   C5x C    16.2864  -19.6826
            8   C1y C    17.1093  -18.5500
            9   C5x C    16.2864  -17.4174
            10  O5x O    16.7175  -16.0906
            11  O5x O    16.7175  -21.0094
            12  C8y C    18.4800  -18.5500
            13  C8x C    19.1800  -19.7624
            14  C8x C    20.5800  -19.7624
            15  C8y C    21.2800  -18.5500
            16  C8x C    20.5800  -17.3376
            17  C8x C    19.1800  -17.3376
            18  X   Cl   22.6800  -18.5500
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    7  11 2
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
///
ENTRY       D07136                      Drug
NAME        Diphenadione (INN)
FORMULA     C23H16O3
EXACT_MASS  340.1099
MOL_WEIGHT  340.3713
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01761  Phenindion type coumarin derivative
REMARK      Same as: C18698
            ATC code: B01AA10
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     Phenindione (indandione) derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 82-66-6
            PubChem: 51091475
            ChEBI: 81896
            LigandBox: D07136
            NIKKAJI: J3.868G
ATOM        26
            1   C8x C    19.2500   -6.8600
            2   C8x C    19.2500   -8.2600
            3   C8x C    20.4624   -8.9600
            4   C8y C    21.6749   -8.2600
            5   C8y C    21.6749   -6.8600
            6   C8x C    20.4624   -6.1600
            7   C5x C    23.0064   -8.6926
            8   C1y C    23.8293   -7.5600
            9   C5x C    23.0064   -6.4274
            10  O5x O    23.4375  -10.0194
            11  O5x O    23.4375   -5.1006
            12  C5a C    25.2000   -7.5600
            13  C1c C    25.9000   -8.7724
            14  O5a O    25.9000   -6.3476
            15  C8y C    27.2998   -8.7724
            16  C8x C    27.9903   -9.9680
            17  C8x C    29.3903   -9.9678
            18  C8x C    30.0901   -8.7553
            19  C8x C    29.3997   -7.5598
            20  C8x C    27.9997   -7.5599
            21  C8y C    25.4560  -10.0777
            22  C8x C    24.2613  -10.7690
            23  C8x C    24.2555  -12.1690
            24  C8x C    25.4651  -12.8740
            25  C8x C    26.6603  -12.1905
            26  C8x C    26.6661  -10.7905
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12    9  11 2
            13    8  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
///
ENTRY       D07137                      Drug
NAME        Tioclomarol (INN)
FORMULA     C22H16Cl2O4S
EXACT_MASS  446.0146
MOL_WEIGHT  447.331
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01759  Dicumarol type coumarin derivative
REMARK      ATC code: B01AA11
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     Coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 22619-35-8
            PubChem: 51091476
            LigandBox: D07137
            NIKKAJI: J11.490A
ATOM        29
            1   C8x C    11.9700  -19.2500
            2   C8x C    11.9700  -17.8500
            3   C8x C    13.1600  -17.1500
            4   C8y C    14.4200  -17.8500
            5   C8y C    14.4200  -19.2500
            6   C8x C    13.1600  -19.9500
            7   C8y C    15.6100  -17.1500
            8   C8y C    16.8000  -17.8500
            9   C8y C    16.8000  -19.2500
            10  O7x O    15.6100  -19.9500
            11  C1c C    17.9900  -17.1500
            12  C1b C    19.2500  -17.8500
            13  C1c C    20.4400  -17.1500
            14  C8y C    21.6300  -17.8500
            15  C8x C    22.8200  -17.1500
            16  C8x C    24.0800  -17.8500
            17  C8y C    24.0800  -19.2500
            18  C8x C    22.8900  -19.9500
            19  C8x C    21.6300  -19.2500
            20  C8y C    17.9900  -15.7500
            21  O1a O    20.4400  -15.7500
            22  O1a O    15.6100  -15.7500
            23  X   Cl   25.2700  -19.9500
            24  C8x C    16.8700  -14.9100
            25  C8x C    17.2900  -13.5800
            26  C8y C    18.6900  -13.5800
            27  S2x S    19.1800  -14.9100
            28  X   Cl   19.5300  -12.4600
            29  O6a O    17.9900  -19.9500
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   11  20 1
            23   13  21 1
            24    7  22 1
            25   17  23 1
            26   20  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   20  27 1
            31   26  28 1
            32    9  29 2
///
ENTRY       D07138                      Drug
NAME        Ditazole (INN)
FORMULA     C19H20N2O3
EXACT_MASS  324.1474
MOL_WEIGHT  324.3737
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
REMARK      ATC code: B01AC01
EFFICACY    Platelet aggregation inhibitor
INTERACTION  
DBLINKS     CAS: 18471-20-0
            PubChem: 51091477
            LigandBox: D07138
            NIKKAJI: J10.995I
ATOM        24
            1   C8y C    14.3500  -20.6500
            2   C8y C    14.3500  -22.0500
            3   N5x N    15.6800  -22.4700
            4   C8y C    16.5200  -21.3500
            5   O2x O    15.6800  -20.2300
            6   C8y C    13.2300  -22.8900
            7   C8y C    13.2300  -19.8100
            8   C8x C    10.7800  -18.4100
            9   C8x C    10.7800  -19.8100
            10  C8x C    11.9700  -20.5100
            11  C8x C    13.2300  -18.4100
            12  C8x C    11.9700  -17.7100
            13  C8x C    10.7800  -22.8900
            14  C8x C    10.7800  -24.2900
            15  C8x C    11.9700  -24.9900
            16  C8x C    13.2300  -24.2900
            17  C8x C    11.9700  -22.1900
            18  N1c N    17.9200  -21.3500
            19  C1b C    18.6200  -22.5624
            20  C1b C    18.6200  -20.1376
            21  C1b C    20.0198  -20.1376
            22  O1a O    20.7103  -18.9420
            23  C1b C    20.0198  -22.5624
            24  O1a O    20.7103  -23.7580
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     1   7 1
            8     8   9 2
            9     9  10 1
            10   10   7 2
            11   11  12 2
            12    8  12 1
            13    7  11 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16   6 1
            18   13  17 1
            19    6  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   19  23 1
            26   23  24 1
///
ENTRY       D07139                      Drug
NAME        Cloricromen (INN)
FORMULA     C20H26ClNO5
EXACT_MASS  395.15
MOL_WEIGHT  395.8771
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
              DG01712  Antiplatelet agent
REMARK      ATC code: B01AC02
            Chemical structure group: DG00154
EFFICACY    Anticoagulant, Vasodilator, Platelet aggregation inhibitor
INTERACTION  
DBLINKS     CAS: 68206-94-0
            PubChem: 51091478
            LigandBox: D07139
            NIKKAJI: J22.686F
ATOM        27
            1   C8y C    18.0600  -17.1500
            2   C8x C    18.0600  -18.5500
            3   C8x C    19.2724  -19.2500
            4   C8y C    20.4849  -18.5500
            5   C8y C    20.4849  -17.1500
            6   C8y C    19.2724  -16.4500
            7   C8y C    21.6973  -19.2500
            8   C8y C    22.9097  -18.5500
            9   C8y C    22.9097  -17.1500
            10  O7x O    21.6973  -16.4500
            11  O2a O    16.8476  -16.4500
            12  C1b C    15.6351  -17.1500
            13  C7a C    14.4227  -16.4500
            14  O7a O    13.2103  -17.1500
            15  C1b C    11.9978  -16.4500
            16  C1a C    10.7854  -17.1500
            17  C1b C    24.1024  -19.2500
            18  C1b C    25.3149  -18.5500
            19  N1c N    26.5273  -19.2500
            20  C1b C    27.7397  -18.5500
            21  C1a C    28.9522  -19.2500
            22  O6a O    24.1073  -16.4585
            23  O6a O    14.4227  -15.0500
            24  X   Cl   19.2724  -15.0502
            25  C1a C    21.6973  -20.6500
            26  C1b C    26.5273  -20.6500
            27  C1a C    27.7397  -21.3500
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    8  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    9  22 2
            24   13  23 2
            25    6  24 1
            26    7  25 1
            27   19  26 1
            28   26  27 1
///
ENTRY       D07140                      Drug
NAME        Picotamide (BAN);
            Plactidil (TN)
FORMULA     C21H20N4O3
EXACT_MASS  376.1535
MOL_WEIGHT  376.4085
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
REMARK      ATC code: B01AC03
EFFICACY    Platelet aggregation inhibitor, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
            TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 32828-81-2
            PubChem: 51091479
            LigandBox: D07140
            NIKKAJI: J209.443F
ATOM        28
            1   C8y C    22.9388  -17.5711
            2   C8x C    22.9388  -18.9597
            3   C8x C    24.1413  -19.6539
            4   C8y C    25.3439  -18.9597
            5   C8y C    25.3439  -17.5711
            6   C8x C    24.1413  -16.8768
            7   C5a C    26.5713  -16.8768
            8   N1b N    27.7739  -17.5711
            9   C1b C    28.9764  -16.8768
            10  C8y C    30.1789  -17.5711
            11  C5a C    21.7363  -16.8768
            12  N1b N    20.5337  -17.5711
            13  C1b C    19.3312  -16.8768
            14  C8y C    18.1287  -17.5711
            15  C8x C    16.9409  -16.8852
            16  C8x C    15.7383  -17.5794
            17  C8x C    15.7382  -18.9680
            18  N5x N    16.9259  -19.6538
            19  C8x C    18.1285  -18.9597
            20  C8x C    30.1789  -18.9596
            21  N5x N    31.3815  -19.6538
            22  C8x C    32.5840  -18.9596
            23  C8x C    32.5840  -17.5711
            24  C8x C    31.3815  -16.8768
            25  O5a O    21.7363  -15.4884
            26  O5a O    26.5774  -15.4885
            27  O2a O    26.5649  -19.6648
            28  C1a C    26.5649  -21.0648
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   10  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   10  24 1
            27   11  25 2
            28    7  26 2
            29    4  27 1
            30   27  28 1
///
ENTRY       D07141                      Drug
NAME        Indobufen (INN)
FORMULA     C18H17NO3
EXACT_MASS  295.1208
MOL_WEIGHT  295.3325
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: B01AC10
EFFICACY    Anticoagulant, Anti-inflammatory, Platelet aggregation inhibitor, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 63610-08-2
            PubChem: 51091480
            LigandBox: D07141
            NIKKAJI: J290.109I
ATOM        22
            1   C8x C    11.9000  -16.0300
            2   C8x C    11.9000  -17.4300
            3   C8x C    13.1124  -18.1300
            4   C8y C    14.3249  -17.4300
            5   C8y C    14.3249  -16.0300
            6   C8x C    13.1124  -15.3300
            7   C5x C    15.6564  -17.8626
            8   N1y N    16.4793  -16.7300
            9   C1x C    15.6564  -15.5974
            10  C8y C    17.8500  -16.7300
            11  C8x C    18.5500  -17.9424
            12  C8x C    19.9500  -17.9424
            13  C8y C    20.6500  -16.7300
            14  C8x C    19.9500  -15.5176
            15  C8x C    18.5500  -15.5176
            16  C1c C    22.0500  -16.7300
            17  C1b C    22.7500  -17.9424
            18  C6a C    22.7500  -15.5176
            19  C1a C    24.1498  -17.9424
            20  O6a O    24.1498  -15.5176
            21  O5x O    16.0876  -19.1894
            22  O6a O    22.0596  -14.3221
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   16  18 1
            21   17  19 1
            22   18  20 1
            23    7  21 2
            24   18  22 2
///
ENTRY       D07142                      Drug
NAME        Triflusal (INN)
FORMULA     C10H7F3O4
EXACT_MASS  248.0296
MOL_WEIGHT  248.1554
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
REMARK      ATC code: B01AC18
EFFICACY    Platelet aggregation inhibitor, COX-1 inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
INTERACTION  
DBLINKS     CAS: 322-79-2
            PubChem: 51091481
            LigandBox: D07142
            NIKKAJI: J5.672C
ATOM        17
            1   C8x C    21.1230  -16.8540
            2   C8x C    21.1230  -18.2525
            3   C8y C    22.3342  -18.9518
            4   C8x C    23.5454  -18.2525
            5   C8y C    23.5454  -16.8540
            6   C8y C    22.3342  -16.1547
            7   O7a O    24.7817  -16.1547
            8   C7a C    25.9929  -16.8540
            9   O6a O    27.2228  -16.1437
            10  C1a C    25.9930  -18.2523
            11  C6a C    22.3231  -14.7561
            12  O6a O    21.1175  -14.0471
            13  O6a O    23.5259  -14.0617
            14  C1d C    22.3342  -20.3502
            15  X   F    22.2951  -21.7391
            16  X   F    20.9342  -20.3502
            17  X   F    23.7342  -20.3502
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11    6  11 1
            12   11  12 1
            13   11  13 2
            14    3  14 1
            15   14  15 1
            16   14  16 1
            17   14  17 1
///
ENTRY       D07143                      Drug
NAME        Melagatran (INN)
FORMULA     C22H31N5O4
EXACT_MASS  429.2376
MOL_WEIGHT  429.5126
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
REMARK      Same as: C21551
            ATC code: B01AE04
EFFICACY    Anticoagulant, Thrombin inhibitor
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 159776-70-2
            PubChem: 51091482
            ChEBI: 43966
            PDB-CCD: MEL
            LigandBox: D07143
            NIKKAJI: J924.197C
ATOM        31
            1   C1y C    31.2900  -18.7600
            2   C1x C    32.4800  -19.4600
            3   C1x C    32.4800  -20.8600
            4   C1x C    31.2900  -21.6300
            5   C1x C    30.0300  -20.8600
            6   C1x C    30.0300  -19.4600
            7   C8y C    20.0900  -18.7600
            8   C8x C    20.0900  -17.3600
            9   C8x C    21.2800  -16.6600
            10  C8y C    22.5400  -17.3600
            11  C8x C    22.5400  -18.7600
            12  C8x C    21.2800  -19.4600
            13  C2c C    18.8300  -19.4600
            14  N1a N    17.6400  -18.7600
            15  C1b C    23.7300  -16.6600
            16  N1b N    24.9900  -17.3600
            17  C5a C    26.1800  -16.6600
            18  N2a N    18.8300  -20.8600
            19  O5a O    26.1800  -15.2600
            20  C1y C    27.4400  -17.3600
            21  N1y N    28.8400  -17.3600
            22  C1x C    28.8400  -18.6200
            23  C1x C    27.5100  -18.6200
            24  C5a C    30.0300  -16.6600
            25  C1c C    31.2900  -17.3600
            26  N1b N    32.4800  -16.6600
            27  C1b C    33.6700  -17.3600
            28  C6a C    34.9300  -16.6600
            29  O6a O    36.1200  -17.3600
            30  O5a O    30.0300  -15.2600
            31  O6a O    34.9300  -15.2600
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    7  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17   16  17 1
            18   13  18 2
            19   17  19 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   20  23 1
            24   21  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   24  30 2
            31   28  31 2
            32   20  17 1 #Up
            33   25   1 1 #Down
///
ENTRY       D07144                      Drug
NAME        Dabigatran etexilate (USAN/INN);
            Pradaxa (TN)
FORMULA     C34H41N7O5
EXACT_MASS  627.3169
MOL_WEIGHT  627.7332
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: B01AE07
            Chemical structure group: DG00164
            Product (DG00164): D07082<JP/US>
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Active form of prodrug: Dabigatran [DR:D09707]
            Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
TARGET      F2 [HSA:2147] [KO:K01313]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 211915-06-9
            PubChem: 51091483
            ChEBI: 70746
            LigandBox: D07144
            NIKKAJI: J2.566.951G
ATOM        46
            1   C1b C    34.3000  -17.2200
            2   C1a C    35.4900  -17.9200
            3   O7a O    33.0400  -17.9200
            4   C7a C    31.8500  -17.2200
            5   C1b C    30.6600  -17.9200
            6   C1b C    29.4700  -17.2200
            7   N1c N    28.2800  -17.9200
            8   C5a C    27.0900  -17.2200
            9   C8y C    25.9000  -17.9200
            10  O5a O    27.0900  -15.8200
            11  C8x C    24.6400  -17.2200
            12  C8y C    23.4500  -17.9200
            13  C8y C    23.4500  -19.3200
            14  C8x C    24.6400  -20.0200
            15  C8x C    25.9000  -19.3200
            16  O6a O    31.8500  -15.8200
            17  N5x N    22.1200  -17.5000
            18  C8y C    21.2800  -18.6200
            19  N4y N    22.1200  -19.8100
            20  C1a C    21.7000  -21.1400
            21  C1b C    19.9500  -18.6200
            22  N1b N    19.1800  -19.8800
            23  C8y C    17.7800  -19.8800
            24  C8x C    17.0800  -18.6200
            25  C8x C    15.6800  -18.6200
            26  C8y C    14.9800  -19.8100
            27  C8x C    15.6800  -21.0700
            28  C8x C    17.0800  -21.0700
            29  C2c C    13.5800  -19.8100
            30  N1a N    12.8800  -21.0700
            31  N2b N    12.8800  -18.6200
            32  C7a C    13.5800  -17.4300
            33  O7a O    14.9800  -17.4300
            34  O6a O    12.8800  -16.2400
            35  C1b C    15.6800  -16.2400
            36  C1b C    17.0800  -16.2400
            37  C1b C    17.7800  -15.0500
            38  C1b C    19.1800  -15.0500
            39  C1b C    19.8800  -13.7900
            40  C1a C    21.3500  -13.7900
            41  C8y C    28.2800  -19.3200
            42  N5x N    27.0900  -20.0200
            43  C8x C    27.0900  -21.4200
            44  C8x C    28.2800  -22.1200
            45  C8x C    29.4700  -21.4200
            46  C8x C    29.4700  -20.0200
BOND        49
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    9  15 1
            16    4  16 2
            17   12  17 1
            18   17  18 2
            19   18  19 1
            20   13  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 2
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43    7  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
///
ENTRY       D07145                      Drug
NAME        Sodium feredetate (INN);
            Sytron (TN)
FORMULA     C10H12N2O8. Fe. Na
EXACT_MASS  366.9841
MOL_WEIGHT  367.0456
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AB03
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Iron preparation
INTERACTION  
DBLINKS     CAS: 15708-41-5
            PubChem: 51091484
            ChEBI: 78292
            LigandBox: D07145
ATOM        22
            1   C1b C    23.1000  -15.8900
            2   C6a C    21.9100  -15.2600
            3   O6a O    20.7900  -15.8900 #-
            4   O6a O    21.9100  -13.9300
            5   C1b C    20.6500  -17.6400
            6   C1b C    21.7700  -18.3400
            7   N1c N    22.9600  -17.6400
            8   C1b C    24.1500  -18.3400
            9   C6a C    25.2700  -17.6400
            10  O6a O    26.4600  -18.3400 #-
            11  O6a O    25.2700  -16.3100
            12  C1b C    19.1100  -19.9500
            13  C6a C    20.2300  -20.5800
            14  O6a O    21.4200  -19.9500 #-
            15  O6a O    20.3000  -21.9100
            16  N1c N    19.0400  -18.2000
            17  C1b C    17.9200  -17.5000
            18  C6a C    16.7300  -18.2000
            19  O6a O    15.6100  -17.5000 #-
            20  O6a O    16.7300  -19.5300
            21  Z   Na   29.4700  -18.4800 #+
            22  Z   Fe   32.6900  -18.3400 #3+
BOND        19
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     9  11 2
            10    1   7 1
            11   12  13 1
            12   13  14 1
            13   13  15 2
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   18  20 2
            18   12  16 1
            19    5  16 1
///
ENTRY       D07146                      Drug
NAME        Taurolidine (INN)
FORMULA     C7H16N4O4S2
EXACT_MASS  284.0613
MOL_WEIGHT  284.3563
REMARK      ATC code: B05CA05
EFFICACY    Disinfectant
DBLINKS     CAS: 19388-87-5
            PubChem: 51091485
            LigandBox: D07146
            NIKKAJI: J9.698I
ATOM        17
            1   C1x C    14.9800  -14.7000
            2   S2x S    14.9800  -16.1000
            3   N1x N    16.1924  -16.8000
            4   C1x C    17.4049  -16.1000
            5   N1y N    17.4049  -14.7000
            6   C1x C    16.1924  -14.0000
            7   C1b C    18.6360  -13.9890
            8   N1y N    19.8412  -14.6847
            9   C1x C    19.8416  -16.0996
            10  N1x N    21.0543  -16.7993
            11  S2x S    22.2665  -16.0989
            12  C1x C    22.2660  -14.6839
            13  C1x C    21.0534  -13.9843
            14  O3c O    13.6276  -17.1500
            15  O3c O    13.4624  -15.5400
            16  O3c O    23.6147  -17.2160
            17  O3c O    23.4734  -15.4016
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 2
            16    2  15 2
            17   11  16 2
            18   11  17 2
///
ENTRY       D07147                      Drug
NAME        Gitoformate (INN)
FORMULA     C46H64O19
EXACT_MASS  920.4042
MOL_WEIGHT  920.989
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
REMARK      ATC code: C01AA09
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 7685-23-6
            PubChem: 51091486
            LigandBox: D07147
            NIKKAJI: J8.961C
ATOM        65
            1   C1x C    25.5049  -15.2838
            2   C1y C    25.5049  -16.6850
            3   C1y C    26.6959  -17.3857
            4   C1z C    27.9570  -16.6850
            5   C1z C    27.9570  -15.2838
            6   C1x C    26.6959  -14.5832
            7   C1z C    24.3138  -17.3857
            8   C1y C    24.3138  -18.7869
            9   C1x C    25.5049  -19.4875
            10  C1x C    26.6959  -18.7869
            11  C1x C    23.0527  -16.6850
            12  C1x C    21.8617  -17.3857
            13  C1y C    21.8617  -18.7869
            14  C1x C    23.0527  -19.4875
            15  O1a O    27.9570  -18.0863
            16  C1a C    27.9570  -13.8826
            17  C1a C    24.3138  -15.9844
            18  O2a O    20.6454  -19.4826
            19  C1y C    19.4559  -18.7892
            20  O2x O    19.4617  -17.3858
            21  C1y C    18.2511  -16.6801
            22  C1y C    17.0347  -17.3757
            23  C1y C    17.0289  -18.7791
            24  C1x C    18.2395  -19.4848
            25  C1a C    18.2567  -15.2843
            26  O2a O    15.8082  -19.4772
            27  O2a O    15.8232  -16.6695
            28  C1y C    14.6102  -17.3631
            29  C7a C    15.8021  -20.8883
            30  O6a O    14.6115  -21.5691
            31  C1x C    13.3842  -16.6479
            32  C1y C    12.1675  -17.3431
            33  C1y C    12.1613  -18.7443
            34  C1y C    13.3875  -19.4596
            35  O2x O    14.6040  -18.7643
            36  C1a C    13.3812  -20.8887
            37  O2a O    10.9806  -19.4187
            38  C1y C     9.7862  -18.7215
            39  O2x O     9.7927  -17.3157
            40  C1y C     8.5825  -16.6095
            41  C1y C     7.3658  -17.3044
            42  C1y C     7.3592  -18.7102
            43  C1x C     8.5694  -19.4164
            44  O2a O    10.9650  -16.6414
            45  C7a C    10.9650  -15.2402
            46  C1a C     8.5889  -15.2143
            47  O2a O     6.1556  -16.5981
            48  C7a C     4.9412  -17.2917
            49  O6a O     3.7166  -16.5766
            50  O2a O     6.1396  -19.4067
            51  O6a O     9.7153  -14.5192
            52  C7a C     4.9554  -18.7155
            53  O6a O     3.7545  -19.4014
            54  C1x C    30.3819  -16.6850
            55  C1y C    30.3819  -15.2838
            56  C1y C    29.1694  -14.5838
            57  C2y C    29.1691  -13.1602
            58  C2x C    30.3151  -12.3269
            59  C7x C    29.8768  -10.9794
            60  O7x O    28.4598  -10.9799
            61  C1x C    28.0224  -12.3277
            62  O6a O    30.6988   -9.8472
            63  O2a O    31.6032  -14.5789
            64  C7a C    32.7825  -15.2600
            65  O6a O    33.9780  -14.5697
BOND        72
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 1
            17    4  15 1
            18    5  16 1
            19    7  17 1
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   21  25 1
            29   23  26 1
            30   22  27 1
            31   27  28 1
            32   26  29 1
            33   29  30 2
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   28  35 1
            40   34  36 1
            41   33  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   38  43 1
            49   32  44 1
            50   44  45 1
            51   40  46 1
            52   41  47 1
            53   47  48 1
            54   48  49 2
            55   42  50 1
            56   45  51 2
            57   50  52 1
            58   52  53 2
            59    4  54 1
            60   54  55 1
            61   55  56 1
            62    5  56 1
            63   56  57 1
            64   57  58 2
            65   58  59 1
            66   59  60 1
            67   60  61 1
            68   57  61 1
            69   59  62 2
            70   55  63 1
            71   63  64 1
            72   64  65 2
///
ENTRY       D07148                      Drug
NAME        Oxedrine (BAN);
            (+/-)-Synephrine
FORMULA     C9H13NO2
EXACT_MASS  167.0946
MOL_WEIGHT  167.205
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
REMARK      Same as: C04548
            ATC code: C01CA08 S01GA06
            Chemical structure group: DG00217
EFFICACY    Antihypotensive, Sympathomimetic
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 94-07-5
            PubChem: 51091487
            ChEBI: 29081
            LigandBox: D07148
            NIKKAJI: J8.617G
ATOM        12
            1   C8x C     9.1700  -18.3400
            2   C8y C     9.1700  -19.7400
            3   C8x C    10.3824  -20.4400
            4   C8x C    11.5949  -19.7400
            5   C8y C    11.5949  -18.3400
            6   C8x C    10.3824  -17.6400
            7   O1a O     7.9576  -20.4400
            8   C1c C    12.8324  -17.6400
            9   C1b C    14.0449  -18.3400
            10  N1b N    15.2573  -17.6400
            11  C1a C    16.4697  -18.3400
            12  O1a O    12.8386  -16.2403
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
///
ENTRY       D07149                      Drug
NAME        Dimetofrine (INN)
FORMULA     C11H17NO4
EXACT_MASS  227.1158
MOL_WEIGHT  227.257
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
REMARK      ATC code: C01CA12
EFFICACY    Cardiotonic
COMMENT     Catecholamine derivative
INTERACTION  
DBLINKS     CAS: 22950-29-4
            PubChem: 51091488
            LigandBox: D07149
            NIKKAJI: J11.469C
ATOM        16
            1   C8y C    14.0700  -15.8900
            2   C8y C    14.0700  -17.2900
            3   C8y C    15.2824  -17.9900
            4   C8x C    16.4949  -17.2900
            5   C8y C    16.4949  -15.8900
            6   C8x C    15.2824  -15.1900
            7   C1c C    17.7324  -15.1900
            8   C1b C    18.9449  -15.8900
            9   N1b N    20.1573  -15.1900
            10  C1a C    21.7897  -16.1000
            11  O1a O    12.8576  -17.9900
            12  O2a O    12.8576  -15.1900
            13  C1a C    11.6621  -15.8804
            14  O2a O    15.2824  -19.3898
            15  C1a C    14.0532  -20.0997
            16  O1a O    17.7386  -13.7903
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12    1  12 1
            13   12  13 1
            14    3  14 1
            15   14  15 1
            16    7  16 1
///
ENTRY       D07150                      Drug
NAME        Gepefrine (INN)
FORMULA     C9H13NO
EXACT_MASS  151.0997
MOL_WEIGHT  151.2056
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
REMARK      ATC code: C01CA15
EFFICACY    Antihypotensive
COMMENT     Amfetamine [DR:D07445] derivative
INTERACTION  
DBLINKS     CAS: 18840-47-6
            PubChem: 51091489
            LigandBox: D07150
ATOM        11
            1   C8y C    24.1103  -17.2218
            2   C8x C    22.9154  -16.5891
            3   C8x C    24.1103  -18.6276
            4   C8y C    21.7204  -17.2218
            5   C8x C    22.9154  -19.3305
            6   C8x C    21.7204  -18.6276
            7   O1a O    20.5255  -16.5891
            8   C1b C    25.3756  -16.5188
            9   C1c C    26.5706  -17.2920
            10  C1a C    26.5706  -18.6979
            11  N1a N    27.8238  -16.6100
BOND        11
            1     4   6 2
            2     4   7 1
            3     5   6 1
            4     1   8 1
            5     1   2 2
            6     8   9 1
            7     1   3 1
            8     2   4 1
            9     9  10 1
            10    3   5 2
            11    9  11 1 #Up
///
ENTRY       D07151                      Drug
NAME        Cafedrine (BAN)
FORMULA     C18H23N5O3
EXACT_MASS  357.1801
MOL_WEIGHT  357.4069
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
              DG01610  Xanthine-type cardiotonics
            Respiratory system agent
             DG01616  Xanthine derivative
              DG01610  Xanthine-type cardiotonics
REMARK      ATC code: C01CA21
EFFICACY    Antihypotensive
INTERACTION  
DBLINKS     CAS: 58166-83-9
            PubChem: 51091490
            LigandBox: D07151
            NIKKAJI: J34.703E
ATOM        26
            1   C8y C    21.6300  -16.5900
            2   C8y C    21.6300  -18.1300
            3   C8y C    22.8200  -15.8900
            4   N4y N    20.3700  -16.1700
            5   N4y N    22.8200  -18.7600
            6   N5x N    20.3700  -18.5500
            7   N4y N    24.0800  -16.6600
            8   O5x O    22.8200  -14.5600
            9   C8x C    19.6000  -17.3600
            10  C8y C    24.0800  -18.0600
            11  C1a C    22.8200  -20.2300
            12  C1a C    25.3400  -15.9600
            13  O5x O    25.4100  -18.7600
            14  C1b C    20.3700  -14.7700
            15  C1b C    19.1800  -14.0700
            16  N1b N    17.8500  -14.8400
            17  C1c C    16.6600  -14.1400
            18  C1c C    15.4000  -14.9100
            19  O1a O    15.4000  -16.2400
            20  C1a C    16.6600  -12.7400
            21  C8y C    14.1789  -14.2252
            22  C8x C    14.2310  -12.8109
            23  C8x C    12.9397  -12.1263
            24  C8x C    11.7363  -12.8417
            25  C8x C    11.7543  -14.2560
            26  C8x C    12.9755  -14.9405
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    4  14 1
            16   14  15 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   17  20 1
            21   15  16 1
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
///
ENTRY       D07152            Crude     Drug
NAME        Processed aconite root
COMPONENT   Aconitine [CPD:C06091], Jesaconitine [CPD:C08692], Hypaconitine [CPD:C08688], Mesaconitine [CPD:C08698], (Higenamine [CPD:C06346] | Pseudoaconitine [CPD:C08704]), Coryneine chloride
SOURCE      Aconitum carmichaeli [TAX:85363], Aconitum japonicum, Aconitum [TAX:49188]
REMARK      Therapeutic category: 5100
            Product: D07152<JP>
EFFICACY    Analgesic, Cardiotonic, Diuretic
COMMENT     Ranunculaceae (buttercup family) Processed aconite root
            See [DR:D06784] (Fibrous root)
DBLINKS     PubChem: 51091491
///
ENTRY       D07153            Crude     Drug
NAME        Cinchona bark;
            Cinchona
COMPONENT   Quinine [CPD:C06526], Quinidine [CPD:C06527], Cinchonine [CPD:C06528], Cinchonidine [CPD:C11379], Tannin, , Quinate [CPD:C00296]
SOURCE      Cinchona succirubra, Cinchona [TAX:43462], Rubiaceae [TAX:24966]
REMARK      Therapeutic category: 5100
            Product: D07153<JP>
EFFICACY    Bitter stomachic
COMMENT     Rubiaceae (madder family) Cinchona bark
            Major component: Quinine [CPD:C06526]
DBLINKS     PubChem: 51091492
            ChEBI: 27509 3703
///
ENTRY       D07154            Crude     Drug
NAME        Persimmon calyx (Non-JPS);
            Kaki calyx;
            Persimmon calyx
COMPONENT   Tannin, Triterpenoid [CPD:C06085], Hemicellulose, Ursolic acid [CPD:C08988], Betulinic acid [CPD:C08619], Oleanolic acid [CPD:C17148], D-Glucose [CPD:C00031], D-Fructose [CPD:C00095], Triterpenic acid
SOURCE      Diospyros kaki [TAX:35925]
REMARK      Therapeutic category: 5100
            Product: D07154<JP>
EFFICACY    Anti-emetic, Antitussive
COMMENT     Ebenaceae (ebony family) Diospyros kaki mature fruit calyx; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 51091493
///
ENTRY       D07155                      Drug
NAME        Theodrenaline (INN)
FORMULA     C17H21N5O5
EXACT_MASS  375.1543
MOL_WEIGHT  375.3791
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
              DG01610  Xanthine-type cardiotonics
            Respiratory system agent
             DG01616  Xanthine derivative
              DG01610  Xanthine-type cardiotonics
REMARK      ATC code: C01CA23
EFFICACY    Cardiotonic
INTERACTION  
DBLINKS     CAS: 13460-98-5
            PubChem: 51091494
            LigandBox: D07155
            NIKKAJI: J8.116G
ATOM        27
            1   C8y C    23.3800  -17.1500
            2   C8y C    23.3800  -18.6200
            3   C8y C    24.5700  -16.4500
            4   N4y N    22.1200  -16.7300
            5   N4y N    24.5700  -19.2500
            6   N5x N    22.1200  -19.0400
            7   N4y N    25.8300  -17.2200
            8   O5x O    24.5700  -15.1200
            9   C8x C    21.2800  -17.9200
            10  C8y C    25.8300  -18.5500
            11  C1a C    24.5700  -20.7200
            12  C1a C    27.0200  -16.5200
            13  O5x O    27.0900  -19.2500
            14  C1b C    20.9076  -16.0300
            15  C1b C    19.6951  -16.7300
            16  N1b N    18.4827  -16.0300
            17  C1b C    17.2703  -16.7300
            18  C1c C    16.0578  -16.0300
            19  C8y C    14.8454  -16.7300
            20  C8x C    13.6289  -16.0277
            21  C8y C    12.4165  -16.7277
            22  C8y C    12.4165  -18.1277
            23  C8x C    13.6329  -18.8300
            24  C8x C    14.8454  -18.1300
            25  O1a O    11.1854  -16.0166
            26  O1a O    11.1833  -18.8398
            27  O1a O    16.0578  -14.6303
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   21  25 1
            28   22  26 1
            29   18  27 1
///
ENTRY       D07156                      Drug
NAME        Alprenolol (INN)
FORMULA     C15H23NO2
EXACT_MASS  249.1729
MOL_WEIGHT  249.3486
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AA01
            Chemical structure group: DG00303
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 13655-52-2
            PubChem: 51091495
            ChEBI: 51211
            LigandBox: D07156
            NIKKAJI: J8.133G
ATOM        18
            1   C1b C    23.5900  -16.1700
            2   C1c C    24.7800  -16.8700
            3   C1b C    25.9700  -16.1700
            4   N1b N    27.1600  -16.8700
            5   C1c C    28.4200  -16.1700
            6   C1a C    29.6100  -16.8700
            7   O2a O    22.3300  -16.8700
            8   O1a O    24.7800  -18.2700
            9   C1a C    28.4200  -14.7700
            10  C8y C    22.3300  -18.2700
            11  C8y C    21.1400  -18.9700
            12  C8x C    21.1400  -20.3700
            13  C8x C    22.3300  -21.0700
            14  C8x C    23.5900  -20.3700
            15  C8x C    23.5900  -18.9700
            16  C1b C    19.9500  -18.2700
            17  C2b C    18.7600  -18.9700
            18  C2a C    18.7600  -20.3700
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   8 1
            6     7   1 1
            7     5   9 1
            8     1   2 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 2
///
ENTRY       D07157                      Drug
NAME        Itramin tosilate (INN);
            Itramin tosylate
FORMULA     C7H8O3S. C2H6N2O3
EXACT_MASS  278.0573
MOL_WEIGHT  278.2823
REMARK      ATC code: C01DX01
EFFICACY    Vasodilator
DBLINKS     CAS: 13445-63-1
            PubChem: 51091496
            ChEBI: 136001
            LigandBox: D07157
            NIKKAJI: J244.774F
ATOM        18
            1   N2b N    19.6024  -19.3519 #+
            2   O2a O    21.1387  -18.4569
            3   C1b C    22.3252  -19.1419
            4   C1b C    23.5115  -18.4569
            5   N1a N    24.6979  -19.1419
            6   O3a O    18.0735  -18.5984
            7   O3a O    19.6024  -20.7218 #-
            8   C8x C    27.4400  -18.7600
            9   C8x C    27.4400  -20.1600
            10  C8y C    28.6524  -20.8600
            11  C8x C    29.8649  -20.1600
            12  C8x C    29.8649  -18.7600
            13  C8y C    28.6524  -18.0600
            14  C1a C    28.6524  -22.2598
            15  S4a S    28.6524  -16.6602
            16  O1d O    27.2300  -16.6595
            17  O1d O    30.0300  -16.6606
            18  O1d O    28.6530  -15.2602
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     1   7 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   15  17 2
            17   15  18 1
///
ENTRY       D07158                      Drug
NAME        Heptaminol (INN)
FORMULA     C8H19NO
EXACT_MASS  145.1467
MOL_WEIGHT  145.2426
REMARK      ATC code: C01DX08
            Chemical structure group: DG00236
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 372-66-7
            PubChem: 51091497
            LigandBox: D07158
            NIKKAJI: J22.271B
ATOM        10
            1   C1a C    14.1400  -16.8700
            2   C1c C    15.3524  -16.1700
            3   C1b C    16.5649  -16.8700
            4   C1b C    17.7773  -16.1700
            5   C1b C    18.9897  -16.8700
            6   C1d C    20.2022  -16.1700
            7   O1a O    21.4146  -17.0100
            8   N1a N    15.3524  -14.7702
            9   C1a C    19.5022  -14.9576
            10  C1a C    21.2757  -14.9560
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     6   9 1
            9     6  10 1
///
ENTRY       D07159                      Drug
NAME        Imolamine (INN)
FORMULA     C14H20N4O
EXACT_MASS  260.1637
MOL_WEIGHT  260.3348
REMARK      ATC code: C01DX09
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 318-23-0
            PubChem: 51091498
            LigandBox: D07159
            NIKKAJI: J5.666I
ATOM        19
            1   C8y C    15.6903  -13.8578
            2   C8x C    17.0494  -13.5689
            3   C8x C    17.4820  -12.2374
            4   C8x C    16.5453  -11.1970
            5   C8x C    15.1862  -11.4859
            6   C8x C    14.7535  -12.8173
            7   C8y C    15.2560  -15.1943
            8   N5x N    13.9294  -15.6253
            9   O2x O    13.9294  -17.0202
            10  C8y C    15.2560  -17.4513
            11  N4y N    16.0760  -16.3228
            12  N2a N    15.6829  -18.7646
            13  C1b C    17.5000  -16.3096
            14  C1b C    18.1996  -15.0969
            15  N1c N    19.5996  -15.0964
            16  C1b C    20.3104  -16.3264
            17  C1b C    20.2892  -13.9014
            18  C1a C    21.6997  -13.9008
            19  C1a C    21.6999  -16.3256
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 1
///
ENTRY       D07160                      Drug
NAME        Cloridarol (INN)
FORMULA     C15H11ClO2
EXACT_MASS  258.0448
MOL_WEIGHT  258.6996
REMARK      ATC code: C01DX15
EFFICACY    Vasodilator
DBLINKS     CAS: 3611-72-1
            PubChem: 51091499
            LigandBox: D07160
            NIKKAJI: J8.660F
ATOM        18
            1   C8x C    22.9023  -18.0411
            2   C8y C    22.9023  -19.4375
            3   C8x C    24.1116  -20.1357
            4   C8x C    25.3210  -19.4375
            5   C8y C    25.3210  -18.0411
            6   C8x C    24.1116  -17.3428
            7   X   Cl   21.6930  -20.1357
            8   C1c C    26.5489  -17.3319
            9   C8y C    27.7511  -18.0258
            10  O1a O    26.5486  -15.9465
            11  C8x C    27.8986  -19.4260
            12  C8y C    29.2759  -19.7184
            13  C8y C    29.9796  -18.4989
            14  O2x O    29.0372  -17.4528
            15  C8x C    29.9744  -20.9276
            16  C8x C    31.3708  -20.9272
            17  C8x C    32.0745  -19.7077
            18  C8x C    31.3760  -18.4985
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
///
ENTRY       D07161                      Drug
NAME        Linsidomine (INN)
FORMULA     C6H10N4O2
EXACT_MASS  170.0804
MOL_WEIGHT  170.1692
REMARK      ATC code: C01DX18
EFFICACY    Vasodilator
DBLINKS     CAS: 33876-97-0
            PubChem: 51091500
            LigandBox: D07161
ATOM        12
            1   N1y N    25.2404  -17.7226
            2   C1x C    25.8910  -18.8493
            3   C1x C    27.1921  -18.8493
            4   O2x O    27.8427  -17.7226
            5   C1x C    27.1921  -16.5958
            6   C1x C    25.8910  -16.5958
            7   N5y N    23.8701  -17.7224 #+
            8   N5x N    23.0414  -16.5815
            9   O2x O    21.7003  -17.0171
            10  C8y C    21.7001  -18.4271
            11  C8x C    23.0411  -18.8630
            12  N1a N    20.5754  -19.2439 #-
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13   10  12 1
///
ENTRY       D07162                      Drug
NAME        Creatinolfosfate (INN)
FORMULA     C4H12N3O4P
EXACT_MASS  197.0565
MOL_WEIGHT  197.1295
REMARK      ATC code: C01EB05
EFFICACY    Cardiotonic
DBLINKS     CAS: 6903-79-3
            PubChem: 51091501
            LigandBox: D07162
            NIKKAJI: J8.862E
ATOM        12
            1   P1b P    21.1400  -18.2700
            2   O1c O    19.7400  -18.2700
            3   O1c O    21.1400  -19.6700
            4   O2b O    22.5400  -18.2700
            5   O1c O    21.1400  -16.8700
            6   C1b C    23.7300  -17.5700
            7   C1b C    24.9900  -18.2700
            8   N1c N    26.1800  -17.5700
            9   C2c C    27.3700  -18.2700
            10  N1a N    28.6300  -17.5700
            11  N2a N    27.3700  -19.6700
            12  C1a C    26.1800  -16.1700
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    8  12 1
///
ENTRY       D07163                      Drug
NAME        Fosfocreatinine (INN)
FORMULA     C4H8N3O4P
EXACT_MASS  193.0252
MOL_WEIGHT  193.0978
EFFICACY    Cardioprotectant
COMMENT     Treatment of cardiac disorders
DBLINKS     CAS: 5786-71-0
            PubChem: 51091502
            ChEBI: 177796
            LigandBox: D07163
            NIKKAJI: J185.514J
ATOM        12
            1   C2y C    19.2500  -16.8700
            2   N1y N    18.1300  -16.0300
            3   C1x C    17.0100  -16.8700
            4   C5x C    17.3600  -18.2000
            5   N1x N    18.7600  -18.2000
            6   O5x O    16.5200  -19.2500
            7   C1a C    18.1300  -14.6300
            8   N2b N    20.4400  -16.1700
            9   P1b P    21.6300  -16.8700
            10  O1c O    22.8900  -17.5700
            11  O1c O    22.1900  -15.5400
            12  O1c O    20.9300  -18.0600
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     2   7 1
            8     8   9 1
            9     8   1 2
            10    9  10 2
            11    9  11 1
            12    9  12 1
///
ENTRY       D07164                      Drug
NAME        Tiracizine (INN)
FORMULA     C21H25N3O3
EXACT_MASS  367.1896
MOL_WEIGHT  367.4415
REMARK      ATC code: C01EB11
EFFICACY    Antiarrhythmic
DBLINKS     CAS: 83275-56-3
            PubChem: 51091503
            LigandBox: D07164
ATOM        27
            1   C8y C    34.0560  -25.9669
            2   N1y N    35.3043  -25.3422
            3   C8y C    36.5789  -25.9228
            4   C8y C    36.9156  -27.2716
            5   C8y C    33.7717  -27.3469
            6   C1x C    36.0712  -28.3915
            7   C1x C    34.6701  -28.4211
            8   C8x C    33.0097  -25.0367
            9   C8x C    31.6810  -25.4777
            10  C8x C    31.3967  -26.8577
            11  C8x C    32.4430  -27.7879
            12  C8x C    38.2614  -27.6571
            13  C8x C    39.2683  -26.6844
            14  C8y C    38.9316  -25.3355
            15  C8x C    37.5857  -24.9500
            16  N1b N    39.9302  -24.3707
            17  C5a C    35.2787  -23.9400
            18  O5a O    34.0547  -23.2628
            19  C1b C    36.4791  -23.2174
            20  N1c N    36.4538  -21.8401
            21  C1a C    35.2411  -21.1693
            22  C1a C    37.6651  -21.1107
            23  C7a C    41.3000  -24.3482
            24  O6a O    42.0250  -25.5577
            25  O7a O    41.9750  -23.1335
            26  C1b C    43.4000  -23.1107
            27  C1a C    44.0851  -21.8791
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18   14  16 1
            19    2  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
            25   16  23 1
            26   23  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D07165                      Drug
NAME        Ivabradine (USAN/INN)
FORMULA     C27H36N2O5
EXACT_MASS  468.2624
MOL_WEIGHT  468.5851
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C01EB17
            Chemical structure group: DG00246
            Product (DG00246): D08095<JP/US>
EFFICACY    Cardiotonic
TARGET      HCN [HSA:348980 610 57657 10021] [KO:K04954 K04955 K04956 K04957]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 155974-00-8
            PubChem: 51091504
            ChEBI: 85966
            LigandBox: D07165
            NIKKAJI: J582.018I
ATOM        34
            1   C8y C    35.1428  -20.0452
            2   C8y C    35.1428  -18.6423
            3   C8x C    33.9503  -17.9408
            4   C8y C    32.6876  -18.6423
            5   C8y C    32.6876  -20.0452
            6   C8x C    33.9503  -20.7467
            7   C1y C    31.2846  -18.6423
            8   C1x C    31.2846  -20.0452
            9   O2a O    36.3353  -20.7467
            10  O2a O    36.3353  -17.9408
            11  C1b C    30.1623  -17.8005
            12  N1c N    28.9698  -18.5020
            13  C1b C    27.7773  -17.8005
            14  C1a C    28.9698  -19.9049
            15  C1a C    37.5278  -18.6423
            16  C1a C    37.5278  -20.0452
            17  C1b C    26.5848  -18.5020
            18  C1b C    25.3922  -17.8005
            19  N1y N    24.1997  -18.5020
            20  C8y C    21.1132  -17.8005
            21  C1x C    22.2356  -16.8886
            22  C5x C    23.5684  -17.2393
            23  C8y C    21.1132  -19.2035
            24  C1x C    23.5684  -19.7646
            25  C1x C    22.2356  -20.0452
            26  O5x O    24.4530  -16.1504
            27  C8x C    19.8983  -17.0990
            28  C8y C    18.6832  -17.8005
            29  C8y C    18.6832  -19.2035
            30  C8x C    19.8983  -19.9049
            31  O2a O    17.4495  -17.0880
            32  C1a C    16.2418  -17.7852
            33  O2a O    17.4495  -19.9160
            34  C1a C    16.2418  -19.2188
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     5   8 1
            10    1   9 1
            11    2  10 1
            12    7  11 1 #Down
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   10  15 1
            17    9  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   22  19 1
            22   20  23 1
            23   19  24 1
            24   21  22 1
            25   23  25 1
            26   20  21 1
            27   24  25 1
            28   22  26 2
            29   20  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   23  30 2
            34   28  31 1
            35   31  32 1
            36   29  33 1
            37   33  34 1
///
ENTRY       D07166                      Drug
NAME        Methoserpidine (INN)
FORMULA     C33H40N2O9
EXACT_MASS  608.2734
MOL_WEIGHT  608.6787
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
REMARK      ATC code: C02AA06
EFFICACY    Antihypertensive
COMMENT     Rauwolfia alkaloid
            Reserpine [DR:D00197] derivative
INTERACTION  
DBLINKS     CAS: 865-04-3
            PubChem: 51091505
            LigandBox: D07166
            NIKKAJI: J62.781J
ATOM        44
            1   C1x C    18.8946  -17.8513
            2   C8y C    18.8946  -19.2979
            3   C8y C    20.1473  -20.0212
            4   C1y C    21.4002  -19.2979
            5   N1y N    21.4002  -17.8513
            6   C1x C    20.1473  -17.1280
            7   C1x C    22.6529  -20.0212
            8   C1y C    23.9056  -19.2979
            9   C1y C    23.9056  -17.8513
            10  C1x C    22.6529  -17.1280
            11  C1y C    25.1585  -20.0212
            12  C1y C    26.4112  -19.2979
            13  C1y C    26.4112  -17.8513
            14  C1x C    25.1585  -17.1280
            15  C8y C    17.8717  -20.3207
            16  C8y C    18.5284  -21.6097
            17  N4x N    19.9572  -21.3835
            18  C8x C    16.4252  -20.3207
            19  C8y C    15.7019  -21.5736
            20  C8x C    16.4252  -22.8263
            21  C8x C    17.8717  -22.8263
            22  O2a O    14.1213  -21.5733
            23  C7a C    25.1585  -21.4675
            24  O7a O    27.6682  -17.1256
            25  O2a O    27.3023  -20.7445
            26  C7a C    28.8991  -17.8513
            27  C8y C    30.1520  -17.1280
            28  C8x C    31.4240  -17.8627
            29  C8y C    32.6769  -17.1396
            30  C8y C    32.6771  -15.6930
            31  C8y C    31.4050  -14.9584
            32  C8x C    30.1522  -15.6814
            33  O2a O    34.1038  -14.9529
            34  O2a O    34.0209  -17.7298
            35  O7a O    26.4112  -22.1908
            36  O6a O    23.9273  -22.1786
            37  O6a O    28.8925  -19.2978
            38  C1a C    26.4112  -23.5908
            39  C1a C    28.7023  -20.7445
            40  O2a O    31.4056  -13.5802
            41  C1a C    32.6366  -12.8700
            42  C1a C    35.2857  -15.7081
            43  C1a C    14.1213  -22.9733
            44  C1a C    34.0209  -19.1298
BOND        49
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    2  15 1
            18   15  16 1
            19   16  17 1
            20   17   3 1
            21   15  18 2
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   21  16 2
            26   19  22 1
            27   11  23 1 #Up
            28   13  24 1 #Up
            29   12  25 1 #Down
            30   24  26 1
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   31  32 2
            37   27  32 1
            38   30  33 1
            39   29  34 1
            40   23  35 1
            41   23  36 2
            42   26  37 2
            43   35  38 1
            44   25  39 1
            45   31  40 1
            46   40  41 1
            47   33  42 1
            48   22  43 1
            49   34  44 1
///
ENTRY       D07167                      Drug
NAME        Bietaserpine (prop.INN)
FORMULA     C39H53N3O9
EXACT_MASS  707.3782
MOL_WEIGHT  707.8528
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
REMARK      ATC code: C02AA07
EFFICACY    Antihypertensive
COMMENT     Rauwolfia alkaloid
            Reserpine [DR:D00197] derivative
INTERACTION  
DBLINKS     CAS: 53-18-9
            PubChem: 51091506
            LigandBox: D07167
            NIKKAJI: J4.141F
ATOM        51
            1   C8y C    14.2383  -16.3302
            2   C1y C    15.4254  -15.5154
            3   N1y N    15.3858  -14.1339
            4   C1x C    14.1219  -13.5080
            5   C1x C    13.0048  -14.2529
            6   C8y C    13.0117  -15.6237
            7   C1x C    16.5821  -16.2219
            8   C1y C    17.7692  -15.4770
            9   C1y C    17.7995  -14.0956
            10  C1x C    16.5729  -13.4590
            11  C1y C    19.0658  -16.1136
            12  C1y C    20.2529  -15.3687
            13  C1y C    20.2133  -13.9873
            14  C1x C    18.9866  -13.3507
            15  C8y C    11.9142  -16.7132
            16  C8y C    12.6591  -17.9003
            17  N4y N    14.0254  -17.7047
            18  C8x C    10.5328  -16.7528
            19  C8x C     9.8368  -18.0168
            20  C8y C    10.5445  -19.1445
            21  C8x C    11.9259  -19.1049
            22  O2a O     9.9079  -20.3711
            23  C7a C    19.1427  -17.5544
            24  O7a O    21.4000  -13.2418
            25  O2a O    21.5168  -16.0647
            26  O6a O    17.9556  -18.2993
            27  O7a O    20.3694  -18.1910
            28  C1a C    22.7039  -15.3198
            29  C7a C    21.4046  -11.8598
            30  C8y C    22.6149  -11.1533
            31  O6a O    20.1636  -11.1237
            32  C8x C    23.8206  -11.8288
            33  C8y C    25.0309  -11.1223
            34  C8y C    25.0355   -9.7403
            35  C8y C    23.7945   -9.0042
            36  C8x C    22.5842   -9.7107
            37  O2a O    26.2458   -9.0338
            38  C1a C    25.0095   -6.9157
            39  O2a O    23.7991   -7.6222
            40  O2a O    26.2366  -11.7978
            41  C1a C    27.4469  -11.0913
            42  C1a C    27.4631   -9.7288
            43  C1a C    21.5455  -17.4396
            44  C1a C     8.5414  -20.3626
            45  C1b C    14.7014  -18.9216
            46  C1b C    16.1014  -18.9199
            47  N1c N    16.8029  -20.1315
            48  C1b C    18.2029  -20.1298
            49  C1b C    16.0911  -21.3673
            50  C1a C    18.9169  -21.3625
            51  C1a C    16.7871  -22.5698
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   15  16 1
            19   16  17 1
            20    1  17 1
            21   15  18 2
            22   18  19 1
            23   19  20 2
            24   20  21 1
            25   16  21 2
            26   20  22 1
            27   11  23 1 #Up
            28   13  24 1 #Up
            29   12  25 1 #Down
            30   23  26 2
            31   23  27 1
            32   25  28 1
            33   24  29 1
            34   29  30 1
            35   29  31 2
            36   30  32 2
            37   32  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 2
            41   30  36 1
            42   34  37 1
            43   38  39 1
            44   35  39 1
            45   33  40 1
            46   40  41 1
            47   37  42 1
            48   27  43 1
            49   22  44 1
            50   17  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   47  49 1
            55   48  50 1
            56   49  51 1
///
ENTRY       D07168                      Drug
NAME        Tolonidine (INN)
FORMULA     C10H12ClN3
EXACT_MASS  209.072
MOL_WEIGHT  209.6754
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
REMARK      ATC code: C02AC04
EFFICACY    Antihypertensive
COMMENT     Imidazoline (clonidine type) derivative
INTERACTION  
DBLINKS     CAS: 4201-22-3
            PubChem: 51091507
            LigandBox: D07168
            NIKKAJI: J9.617B
ATOM        14
            1   C8x C    10.5000  -21.6300
            2   C8y C    10.5000  -23.0300
            3   C8x C    11.7124  -23.7300
            4   C8x C    12.9249  -23.0300
            5   C8y C    12.9249  -21.6300
            6   C8y C    11.7124  -20.9300
            7   X   Cl   11.7124  -19.5302
            8   C1a C     9.2876  -23.7300
            9   N2x N    15.3497  -23.0300
            10  C2y C    15.3497  -21.6300
            11  N1b N    14.1373  -20.9300
            12  C1x C    16.6812  -23.4626
            13  C1x C    17.5041  -22.3300
            14  N1x N    16.6812  -21.1974
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     9  10 2
            10   10  11 1
            11    5  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
///
ENTRY       D07169                      Drug
NAME        Guanazodine (INN)
FORMULA     C9H20N4
EXACT_MASS  184.1688
MOL_WEIGHT  184.2819
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CC06
EFFICACY    Antihypertensive
COMMENT     Guanidine derivative
INTERACTION  
DBLINKS     CAS: 32059-15-7
            PubChem: 51091508
            LigandBox: D07169
            NIKKAJI: J19.877C
ATOM        13
            1   C1x C    30.0300  -17.2900
            2   N1x N    28.6300  -17.2900
            3   C1y C    27.5800  -18.2700
            4   C1x C    27.5800  -19.6700
            5   C1x C    28.6300  -20.6500
            6   C1x C    30.0300  -20.6500
            7   C1x C    31.0100  -19.6700
            8   C1x C    31.0100  -18.2700
            9   C1b C    26.3900  -17.5700
            10  N1b N    25.2000  -18.2700
            11  C2c C    23.9400  -17.5700
            12  N1a N    22.7500  -18.2700
            13  N2a N    23.9400  -16.1700
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
///
ENTRY       D07170                      Drug
NAME        Dihydralazine (INN)
FORMULA     C8H10N6
EXACT_MASS  190.0967
MOL_WEIGHT  190.2052
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      ATC code: C02DB01
            Chemical structure group: DG00260
EFFICACY    Antihypertensive
COMMENT     Hydrazinophthalazine derivative
INTERACTION  
DBLINKS     CAS: 484-23-1
            PubChem: 51091509
            LigandBox: D07170
            NIKKAJI: J5.994C
ATOM        14
            1   C8x C    24.3331  -17.4968
            2   C8x C    24.3331  -18.8537
            3   C8x C    25.5082  -19.5321
            4   C8y C    26.6834  -18.8537
            5   C8y C    26.6834  -17.4968
            6   C8x C    25.5082  -16.8183
            7   C8y C    27.8584  -19.5321
            8   N5x N    29.0335  -18.8537
            9   N5x N    29.0335  -17.4968
            10  C8y C    27.8584  -16.8183
            11  N1b N    27.8584  -15.4614
            12  N1b N    27.8584  -20.8890
            13  N1a N    29.0356  -14.7818
            14  N1a N    29.0593  -21.5822
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14   11  13 1
            15   12  14 1
///
ENTRY       D07171                      Drug
NAME        Sitaxentan (USAN/INN)
FORMULA     C18H15ClN2O6S2
EXACT_MASS  454.006
MOL_WEIGHT  454.9045
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
REMARK      ATC code: C02KX03
            Chemical structure group: DG00267
EFFICACY    Antihypertensive, Endothelin receptor type A antagonist
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 184036-34-8
            PubChem: 51091510
            LigandBox: D07171
ATOM        29
            1   C8y C    18.2855  -17.6342
            2   C8y C    18.2855  -19.0276
            3   C8x C    19.4922  -19.7243
            4   C8y C    20.6990  -19.0276
            5   C8y C    20.6990  -17.6342
            6   C8x C    19.4922  -16.9375
            7   O2x O    16.9396  -17.2736
            8   C1x C    16.1806  -18.4422
            9   O2x O    17.0576  -19.5251
            10  C1a C    21.9244  -20.1533
            11  C1b C    21.9307  -16.9375
            12  C5a C    23.1376  -17.6342
            13  C8y C    24.3443  -16.9375
            14  C8y C    25.6195  -17.5052
            15  C8x C    26.5536  -16.4679
            16  C8x C    25.8556  -15.2590
            17  S2x S    24.4902  -15.5492
            18  S4a S    25.9061  -18.8544
            19  O3c O    24.5594  -19.1312
            20  O3c O    26.2667  -20.2004
            21  N1b N    27.2284  -18.5377
            22  C8y C    28.5942  -19.1198
            23  O2x O    28.9010  -20.4572
            24  N5x N    30.2678  -20.5786
            25  C8y C    30.8055  -19.3163
            26  C8y C    29.7712  -18.4146
            27  X   Cl   29.8957  -17.0118
            28  C1a C    32.1857  -18.9996
            29  O5a O    23.1376  -19.0274
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    4  10 1
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   14  18 1
            21   18  19 2
            22   18  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
            30   26  27 1
            31   25  28 1
            32   12  29 2
///
ENTRY       D07172                      Drug
NAME        Mebutizide (INN)
FORMULA     C13H20ClN3O4S2
EXACT_MASS  381.0584
MOL_WEIGHT  381.8986
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01749  Thiazide diuretic
             DG01690  Sulfonamide diuretic
              DG01749  Thiazide diuretic
REMARK      ATC code: C03AA13
EFFICACY    Diuretic
COMMENT     Thiazodes
INTERACTION  
DBLINKS     CAS: 3568-00-1
            PubChem: 51091511
            LigandBox: D07172
            NIKKAJI: J8.672J
ATOM        23
            1   C8y C    30.5900  -17.6400
            2   C8y C    30.5900  -19.0400
            3   C8x C    29.4000  -19.7400
            4   C8y C    28.1400  -19.0400
            5   C8y C    28.1400  -17.6400
            6   C8x C    29.4000  -16.9400
            7   N1x N    26.9500  -19.7400
            8   C1y C    25.7600  -19.0400
            9   N1x N    25.7600  -17.6400
            10  S2x S    26.9500  -16.9400
            11  S4a S    31.7800  -16.9400
            12  X   Cl   31.7800  -19.7400
            13  O3c O    31.0800  -15.7500
            14  O3c O    27.6500  -15.7500
            15  O3c O    26.1100  -15.8200
            16  C1c C    24.5700  -19.7400
            17  C1c C    23.3100  -19.0400
            18  C1b C    22.1200  -19.7400
            19  C1a C    20.9300  -19.0400
            20  C1a C    24.5700  -21.1400
            21  C1a C    23.3100  -17.6400
            22  O3c O    32.6900  -18.0600
            23  N1a N    32.9000  -16.1000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14   11  13 2
            15   10  14 2
            16   10  15 2
            17    8  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 1
            22   17  21 1
            23   11  22 2
            24   11  23 1
///
ENTRY       D07173                      Drug
NAME        Ciclonicate (INN)
FORMULA     C15H21NO2
EXACT_MASS  247.1572
MOL_WEIGHT  247.3327
REMARK      ATC code: C04AC07
EFFICACY    Vasodilator
DBLINKS     CAS: 53449-58-4
            PubChem: 51091512
            LigandBox: D07173
            NIKKAJI: J299.764I
ATOM        18
            1   C8x C    22.0571  -16.1085
            2   N5x N    22.0571  -17.5091
            3   C8x C    23.2701  -18.2095
            4   C8y C    24.4832  -17.5091
            5   C8x C    24.4832  -16.1085
            6   C8x C    23.2701  -15.4081
            7   C7a C    25.7149  -18.2205
            8   O7a O    26.9207  -17.5245
            9   C1y C    28.1036  -18.2076
            10  O6a O    25.7146  -19.6101
            11  C1x C    28.1035  -19.6100
            12  C1z C    29.3177  -20.3028
            13  C1x C    30.5296  -19.6102
            14  C1y C    30.5297  -18.2078
            15  C1x C    29.3167  -17.5073
            16  C1a C    31.7427  -17.5074
            17  C1a C    28.5890  -21.4999
            18  C1a C    30.4136  -21.2112
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     9   8 1 #Down
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
            17   14  16 1 #Up
            18   12  17 1
            19   12  18 1
///
ENTRY       D07174                      Drug
NAME        Pentifylline (INN)
FORMULA     C13H20N4O2
EXACT_MASS  264.1586
MOL_WEIGHT  264.3235
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01614  Xanthine-type vasodilator
REMARK      ATC code: C04AD01
EFFICACY    Vasodilator (peripheral)
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 1028-33-7
            PubChem: 51091513
            LigandBox: D07174
            NIKKAJI: J7.223K
ATOM        19
            1   C8y C    26.0117  -17.0537
            2   C8y C    26.0117  -18.4573
            3   N4y N    27.2272  -19.1591
            4   C8y C    28.4428  -18.4573
            5   N4y N    28.4428  -17.0537
            6   C8y C    27.2272  -16.3519
            7   N4y N    24.6559  -16.6905
            8   C8x C    23.8915  -17.8676
            9   N5x N    24.7748  -18.9584
            10  O5x O    27.2272  -14.9485
            11  O5x O    29.6770  -19.1701
            12  C1a C    27.2272  -20.5625
            13  C1a C    24.1420  -15.3516
            14  C1b C    29.6324  -16.3800
            15  C1b C    30.8449  -17.0800
            16  C1b C    32.0573  -16.3800
            17  C1b C    33.2697  -17.0800
            18  C1b C    34.4822  -16.3800
            19  C1a C    35.6946  -17.0800
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9   2 1
            11    6  10 2
            12    4  11 2
            13    3  12 1
            14    7  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
///
ENTRY       D07175                      Drug
NAME        Palonosetron (INN);
            Aloxi (TN)
FORMULA     C19H24N2O
EXACT_MASS  296.1889
MOL_WEIGHT  296.4067
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A04AA05
            Chemical structure group: DG00064
            Product (DG00064): D05343<JP/US>
            Product (mixture): D10572<US>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 135729-61-2
            PubChem: 96024423
            ChEBI: 85161
            PDB-CCD: O7B
            LigandBox: D07175
ATOM        22
            1   N1y N    24.6400  -19.7400
            2   C5x C    26.0400  -19.7400
            3   C8y C    26.7400  -18.5500
            4   C8y C    26.0400  -17.3600
            5   C1y C    24.6400  -17.3600
            6   C1x C    23.9400  -18.4800
            7   C8y C    26.7400  -16.1700
            8   C1x C    26.0400  -14.9100
            9   C1x C    24.7100  -14.9100
            10  C1x C    24.0100  -16.1000
            11  C8x C    28.1400  -18.5500
            12  C8x C    28.8400  -17.3600
            13  C8x C    28.1400  -16.1700
            14  O5x O    26.7400  -20.9300
            15  C1y C    23.1700  -19.1800
            16  C1x C    22.5400  -20.1600
            17  N1y N    21.0700  -19.3200
            18  C1x C    21.0700  -18.0600
            19  C1x C    19.5300  -20.0900
            20  C1y C    21.8400  -18.2700
            21  C1x C    21.8400  -17.2900
            22  C1x C    20.2300  -18.9700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    3  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    2  14 2
            17   16  17 1
            18   16  15 1
            19   17  18 1
            20   17  19 1
            21   15  20 1
            22   18  21 1
            23   19  22 1
            24   20  21 1
            25   20  22 1
            26   15   1 1 #Down
///
ENTRY       D07176                      Drug
NAME        Buflomedil (INN)
FORMULA     C17H25NO4
EXACT_MASS  307.1784
MOL_WEIGHT  307.3847
REMARK      ATC code: C04AX20
            Chemical structure group: DG00289
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 55837-25-7
            PubChem: 51091514
            LigandBox: D07176
            NIKKAJI: J11.045K
ATOM        22
            1   C8x C    16.1700  -18.7600
            2   C8y C    16.1700  -20.1600
            3   C8x C    17.3824  -20.8600
            4   C8y C    18.5949  -20.1600
            5   C8y C    18.5949  -18.7600
            6   C8y C    17.3824  -18.0600
            7   O2a O    17.3824  -16.6602
            8   O2a O    14.9576  -20.8600
            9   O2a O    19.8260  -20.8710
            10  C1a C    16.1532  -15.9503
            11  C1a C    13.7621  -20.1696
            12  C5a C    19.8324  -18.0600
            13  C1b C    21.0449  -18.7600
            14  C1b C    22.2573  -18.0600
            15  C1b C    23.4697  -18.7600
            16  N1y N    24.6822  -18.0600
            17  C1a C    21.0312  -20.1753
            18  O5a O    19.8386  -16.6603
            19  C1x C    25.9842  -18.6399
            20  C1x C    26.9382  -17.5808
            21  C1x C    26.2257  -16.3463
            22  C1x C    24.8314  -16.6424
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    7  10 1
            11    8  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    9  17 1
            18   12  18 2
            19   16  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
///
ENTRY       D07177                      Drug
NAME        Butalamine (INN)
FORMULA     C18H28N4O
EXACT_MASS  316.2263
MOL_WEIGHT  316.4411
REMARK      ATC code: C04AX23
EFFICACY    Vasodilator
DBLINKS     CAS: 22131-35-7
            PubChem: 51091515
            LigandBox: D07177
            NIKKAJI: J10.898G
ATOM        23
            1   C1b C    22.5912  -15.5587
            2   N1c N    23.3169  -16.7561
            3   C1b C    24.6973  -16.7267
            4   C1b C    22.6429  -17.9832
            5   C1b C    21.2126  -18.0135
            6   C1b C    20.4780  -16.8013
            7   C1a C    19.1125  -16.8303
            8   C1b C    21.2126  -15.5242
            9   C1b C    20.5347  -14.3178
            10  C1a C    19.1123  -14.3018
            11  C1b C    25.4301  -17.9358
            12  N1b N    26.8131  -17.9062
            13  C8y C    27.5442  -19.1120
            14  N5x N    27.0952  -20.4471
            15  C8y C    28.2286  -21.2876
            16  N5x N    29.3782  -20.4694
            17  O2x O    28.9553  -19.1233
            18  C8y C    28.2149  -22.6800
            19  C8x C    27.0095  -23.4003
            20  C8x C    27.0307  -24.8002
            21  C8x C    28.2536  -25.4817
            22  C8x C    29.4590  -24.7613
            23  C8x C    29.4378  -23.3614
BOND        24
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   13  17 1
            18   15  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
///
ENTRY       D07178                      Drug
NAME        Azapetine (BAN)
FORMULA     C17H17N
EXACT_MASS  235.1361
MOL_WEIGHT  235.3236
REMARK      ATC code: C04AX30
EFFICACY    Vasodilator
DBLINKS     CAS: 146-36-1
            PubChem: 51091516
            LigandBox: D07178
            NIKKAJI: J9.365C
ATOM        18
            1   C1x C    35.7320  -16.4532
            2   N1y N    36.9779  -15.8235
            3   C1x C    38.2548  -16.3989
            4   C8y C    38.5968  -17.7464
            5   C8y C    35.4533  -17.8344
            6   C8y C    37.7570  -18.8697
            7   C8y C    36.3561  -18.9049
            8   C8x C    38.3090  -20.1564
            9   C8x C    39.6992  -20.3217
            10  C8x C    40.5390  -19.1983
            11  C8x C    39.9870  -17.9117
            12  C8x C    34.0752  -18.0808
            13  C8x C    33.5995  -19.3976
            14  C8x C    34.5023  -20.4681
            15  C8x C    35.8804  -20.2217
            16  C1b C    36.9466  -14.4201
            17  C2b C    35.7292  -13.7528
            18  C2a C    35.6979  -12.3200
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    5  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    7  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 2
///
ENTRY       D07179                      Drug
NAME        Monoxerutin (INN)
FORMULA     C29H34O17
EXACT_MASS  654.1796
MOL_WEIGHT  654.5701
REMARK      ATC code: C05CA02
EFFICACY    Vascular protectant
COMMENT     Bioflavonoid
DBLINKS     CAS: 23869-24-1
            PubChem: 51091517
            LigandBox: D07179
            NIKKAJI: J34.317J
ATOM        46
            1   C8y C    21.4900  -11.2000
            2   C8x C    21.4900  -12.6000
            3   C8y C    22.6800  -13.3000
            4   C8x C    22.6800  -10.5000
            5   C8y C    23.8700  -11.2000
            6   C8y C    23.8700  -12.6000
            7   C8y C    25.0600  -13.3000
            8   C8y C    26.3200  -12.6000
            9   C8y C    26.3200  -11.2000
            10  O2x O    25.1300  -10.5000
            11  C8y C    27.5100  -10.5000
            12  C8x C    28.7000  -11.2000
            13  C8y C    29.8900  -10.5700
            14  C8y C    29.8900   -9.1700
            15  C8x C    28.7000   -8.4700
            16  C8x C    27.5100   -9.1700
            17  O1a O    22.6800  -14.7000
            18  O2a O    20.3000  -10.5000
            19  O5x O    25.0600  -14.7000
            20  O1a O    31.0800   -8.4700
            21  O1a O    31.0800  -11.2000
            22  O2a O    27.6500  -13.3000
            23  C1y C    29.1200  -14.6300
            24  O2x O    29.1200  -15.9600
            25  C1y C    30.3100  -16.6600
            26  C1y C    31.5000  -15.9600
            27  C1y C    31.5000  -14.6300
            28  C1y C    30.3100  -13.9300
            29  O1a O    30.3100  -12.5300
            30  O1a O    32.6900  -13.9300
            31  O1a O    32.6900  -16.6600
            32  C1b C    30.3100  -18.0600
            33  O2a O    29.0500  -18.7600
            34  C1y C    27.8600  -18.0600
            35  O2x O    27.8600  -16.6600
            36  C1y C    26.6700  -15.9600
            37  C1y C    25.4800  -16.6600
            38  C1y C    25.4800  -18.0600
            39  C1y C    26.6700  -18.7600
            40  C1a C    26.6700  -14.5600
            41  O1a O    24.2900  -15.9600
            42  O1a O    24.2900  -18.7600
            43  O1a O    26.6700  -20.1600
            44  C1b C    19.0819  -11.1901
            45  C1b C    17.9005  -10.4950
            46  O1a O    16.6951  -11.1780
BOND        50
            1     9  10 1
            2    13  21 1
            3    10   5 1
            4     8  22 1
            5    23  22 1 #Up
            6     9  11 1
            7     1   2 2
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 1
            16   28  23 1
            17    4   1 1
            18   28  29 1 #Down
            19   11  12 2
            20   27  30 1 #Up
            21   12  13 1
            22   26  31 1 #Down
            23   13  14 2
            24   25  32 1 #Up
            25   14  15 1
            26   32  33 1
            27   15  16 2
            28   34  33 1 #Up
            29   16  11 1
            30    5   6 1
            31    3  17 1
            32    6   7 1
            33    1  18 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  34 1
            40    7   8 1
            41   36  40 1 #Down
            42    7  19 2
            43   37  41 1 #Up
            44    8   9 2
            45   38  42 1 #Down
            46   14  20 1
            47   39  43 1 #Down
            48   18  44 1
            49   44  45 1
            50   45  46 1
///
ENTRY       D07180                      Drug
NAME        Troxerutin (INN)
FORMULA     C33H42O19
EXACT_MASS  742.232
MOL_WEIGHT  742.6752
SOURCE      Sophora japonica [TAX:3897]
REMARK      ATC code: C05CA04
EFFICACY    Vascular protectant
COMMENT     Bioflavonoid
DBLINKS     CAS: 7085-55-4
            PubChem: 51091518
            LigandBox: D07180
            NIKKAJI: J9.645H
ATOM        52
            1   C8y C    19.0400   -9.5200
            2   C8x C    19.0400  -10.9200
            3   C8y C    20.2300  -11.6200
            4   C8x C    20.2300   -8.8200
            5   C8y C    21.4200   -9.5200
            6   C8y C    21.4200  -10.9200
            7   C8y C    22.6100  -11.6200
            8   C8y C    23.8700  -10.9200
            9   C8y C    23.8700   -9.5200
            10  O2x O    22.6800   -8.8200
            11  C8y C    25.0600   -8.8200
            12  C8x C    26.2500   -9.5200
            13  C8y C    27.4400   -8.8900
            14  C8y C    27.4400   -7.4900
            15  C8x C    26.2500   -6.7900
            16  C8x C    25.0600   -7.4900
            17  O1a O    20.2300  -13.0200
            18  O2a O    17.8500   -8.8200
            19  O5x O    22.6100  -13.0200
            20  O2a O    28.6300   -6.7900
            21  O2a O    28.6300   -9.5200
            22  O2a O    25.2000  -11.6200
            23  C1y C    26.6700  -12.9500
            24  O2x O    26.6700  -14.2800
            25  C1y C    27.8600  -14.9800
            26  C1y C    29.0500  -14.2800
            27  C1y C    29.0500  -12.9500
            28  C1y C    27.8600  -12.2500
            29  O1a O    27.8600  -10.8500
            30  O1a O    30.2400  -12.2500
            31  O1a O    30.2400  -14.9800
            32  C1b C    27.8600  -16.3800
            33  O2a O    26.6000  -17.0800
            34  C1y C    25.4100  -16.3800
            35  O2x O    25.4100  -14.9800
            36  C1y C    24.2200  -14.2800
            37  C1y C    23.0300  -14.9800
            38  C1y C    23.0300  -16.3800
            39  C1y C    24.2200  -17.0800
            40  C1a C    24.2200  -12.8800
            41  O1a O    21.8400  -14.2800
            42  O1a O    21.8400  -17.0800
            43  O1a O    24.2200  -18.4800
            44  C1b C    16.6319   -9.5101
            45  C1b C    15.4505   -8.8150
            46  O1a O    14.2451   -9.4980
            47  C1b C    29.8159   -8.7760
            48  C1b C    31.0455   -9.4268
            49  O1a O    32.2450   -8.6736
            50  C1b C    29.8481   -7.4801
            51  C1b C    31.0295   -6.7850
            52  O1a O    32.2349   -7.4680
BOND        56
            1     9  10 1
            2    13  21 1
            3    10   5 1
            4     8  22 1
            5    23  22 1 #Up
            6     9  11 1
            7     1   2 2
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 1
            16   28  23 1
            17    4   1 1
            18   28  29 1 #Down
            19   11  12 2
            20   27  30 1 #Up
            21   12  13 1
            22   26  31 1 #Down
            23   13  14 2
            24   25  32 1 #Up
            25   14  15 1
            26   32  33 1
            27   15  16 2
            28   34  33 1 #Up
            29   16  11 1
            30    5   6 1
            31    3  17 1
            32    6   7 1
            33    1  18 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  34 1
            40    7   8 1
            41   36  40 1 #Down
            42    7  19 2
            43   37  41 1 #Up
            44    8   9 2
            45   38  42 1 #Down
            46   14  20 1
            47   39  43 1 #Down
            48   18  44 1
            49   44  45 1
            50   45  46 1
            51   21  47 1
            52   47  48 1
            53   48  49 1
            54   20  50 1
            55   50  51 1
            56   51  52 1
///
ENTRY       D07181                      Drug
NAME        Mepindolol (INN)
FORMULA     C15H22N2O2
EXACT_MASS  262.1681
MOL_WEIGHT  262.3474
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      ATC code: C07AA14
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 23694-81-7
            PubChem: 51091519
            LigandBox: D07181
            NIKKAJI: J20.368H
ATOM        19
            1   C8y C    17.3600   -9.9400
            2   C8y C    17.3600  -11.3400
            3   C8y C    18.6200   -9.2400
            4   C8x C    16.0300   -9.5200
            5   N4x N    16.0300  -11.8300
            6   C8x C    18.6200  -12.0400
            7   C8x C    19.8100   -9.9400
            8   O2a O    18.6200   -7.8400
            9   C8y C    15.2600  -10.6400
            10  C8x C    19.8100  -11.3400
            11  C1b C    19.8100   -7.1400
            12  C1c C    21.0000   -7.8400
            13  C1b C    22.2600   -7.1400
            14  O1a O    21.0000   -9.2400
            15  N1b N    23.3800   -7.8400
            16  C1c C    24.5700   -7.1400
            17  C1a C    25.8300   -7.8400
            18  C1a C    24.5700   -5.7400
            19  C1a C    13.8601  -10.6204
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18    5   9 1
            19    7  10 1
            20    9  19 1
///
ENTRY       D07182                      Drug
NAME        Tertatolol (INN)
FORMULA     C16H25NO2S
EXACT_MASS  295.1606
MOL_WEIGHT  295.4402
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AA16
            Chemical structure group: DG00309
EFFICACY    Antiarrhythmic, Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 34784-64-0
            PubChem: 51091520
            LigandBox: D07182
            NIKKAJI: J311.464C
ATOM        20
            1   C8x C    18.1300  -17.0800
            2   C8x C    18.1300  -18.4800
            3   C8x C    16.8700  -19.1800
            4   C8y C    15.6800  -18.4800
            5   C8y C    15.6800  -17.0800
            6   C8y C    16.8700  -16.3800
            7   C1x C    14.4900  -19.2500
            8   C1x C    13.2300  -18.5500
            9   C1x C    13.2300  -17.1500
            10  S2x S    14.4200  -16.3800
            11  O2a O    16.8700  -15.0500
            12  C1b C    18.0600  -14.3500
            13  C1c C    19.2500  -15.0500
            14  C1b C    20.5100  -14.3500
            15  N1b N    21.7000  -15.0500
            16  O1a O    19.2500  -16.3800
            17  C1d C    22.9181  -14.3599
            18  C1a C    24.0995  -15.0550
            19  C1a C    22.8598  -12.9506
            20  C1a C    24.1305  -13.6599
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 1
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
///
ENTRY       D07183                      Drug
NAME        Cloranolol (INN)
FORMULA     C13H19Cl2NO2
EXACT_MASS  291.0793
MOL_WEIGHT  292.2015
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AA27
EFFICACY    beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 39563-28-5
            PubChem: 51091521
            LigandBox: D07183
            NIKKAJI: J16.607C
ATOM        18
            1   O2a O    16.8000  -17.5700
            2   C1b C    18.0600  -16.8700
            3   C1c C    19.2500  -17.5700
            4   C1b C    20.4400  -16.8700
            5   N1b N    21.6300  -17.5700
            6   C1d C    22.8900  -16.8700
            7   O1a O    19.2500  -18.9700
            8   C1a C    24.0907  -17.5899
            9   C1a C    22.9131  -15.4702
            10  C1a C    24.1024  -16.1700
            11  C8y C    16.7828  -18.9699
            12  C8y C    15.5749  -19.6476
            13  C8x C    15.5578  -21.0475
            14  C8x C    16.7616  -21.7623
            15  C8y C    17.9694  -21.0846
            16  C8x C    17.9865  -19.6847
            17  X   Cl   14.3558  -18.9232
            18  X   Cl   19.1817  -21.8047
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 1
            10    1  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 1
            18   15  18 1
///
ENTRY       D07184                      Drug
NAME        Talinolol (INN)
FORMULA     C20H33N3O3
EXACT_MASS  363.2522
MOL_WEIGHT  363.4943
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AB13
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 57460-41-0
            PubChem: 51091522
            LigandBox: D07184
            NIKKAJI: J375.035C
ATOM        26
            1   O2a O    20.5100  -24.0800
            2   C1b C    21.7000  -23.3800
            3   C1c C    22.9600  -24.0800
            4   C1b C    24.1500  -23.3800
            5   N1b N    25.3400  -24.0800
            6   C1d C    26.6000  -23.3800
            7   O1a O    22.9600  -25.4800
            8   C1a C    27.8007  -24.0999
            9   C1a C    26.6231  -21.9802
            10  C1a C    27.8124  -22.6800
            11  C8y C    20.5272  -25.4799
            12  C8x C    19.3108  -26.2024
            13  C8x C    19.3281  -27.6023
            14  C8y C    20.5491  -28.2873
            15  C8x C    21.7656  -27.5647
            16  C8x C    21.7482  -26.1648
            17  N1b N    20.5665  -29.6799
            18  C5a C    19.3729  -30.3891
            19  N1b N    18.1610  -29.7094
            20  C1y C    16.9481  -30.4304
            21  O5a O    19.3903  -31.7800
            22  C1x C    15.7292  -29.7471
            23  C1x C    14.5258  -30.4625
            24  C1x C    14.5435  -31.8623
            25  C1x C    15.7624  -32.5456
            26  C1x C    16.9658  -31.8302
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 1
            10    1  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   20  26 1
///
ENTRY       D07185                      Drug
NAME        Fendiline (INN)
FORMULA     C23H25N
EXACT_MASS  315.1987
MOL_WEIGHT  315.4513
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
REMARK      ATC code: C08EA01
            Chemical structure group: DG00332
EFFICACY    Vasodilator, Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 13042-18-7
            PubChem: 51091523
            LigandBox: D07185
            NIKKAJI: J8.079I
ATOM        24
            1   C8x C     9.6600  -11.7600
            2   C8x C     9.6600  -13.1600
            3   C8x C    10.8724  -13.8600
            4   C8x C    12.0849  -13.1600
            5   C8y C    12.0849  -11.7600
            6   C8x C    10.8724  -11.0600
            7   C1c C    13.3160  -11.0490
            8   C8y C    14.5212  -11.7447
            9   C8x C    14.5216  -13.1596
            10  C8x C    15.7342  -13.8593
            11  C8x C    16.9465  -13.1589
            12  C8x C    16.9460  -11.7439
            13  C8x C    15.7334  -11.0443
            14  C1b C    13.3157   -9.6601
            15  C1b C    14.5162   -8.9666
            16  N1b N    15.7062   -9.6535
            17  C1c C    16.8960   -8.9662
            18  C8y C    18.0863   -9.6532
            19  C1a C    16.8959   -7.5602
            20  C8x C    18.0866  -11.0597
            21  C8x C    19.2992  -11.7595
            22  C8x C    20.5115  -11.0592
            23  C8x C    20.5112   -9.6527
            24  C8x C    19.2986   -8.9530
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
///
ENTRY       D07186                      Drug
NAME        Ronifibrate (INN)
FORMULA     C19H20ClNO5
EXACT_MASS  377.103
MOL_WEIGHT  377.8188
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB07
EFFICACY    Antihyperlipidemic,
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 42597-57-9
            PubChem: 51091524
            LigandBox: D07186
            NIKKAJI: J34.705A
ATOM        26
            1   C8x C    10.0800  -15.8900
            2   C8y C    10.0800  -17.2900
            3   C8x C    11.2924  -17.9900
            4   C8x C    12.5049  -17.2900
            5   C8y C    12.5049  -15.8900
            6   C8x C    11.2924  -15.1900
            7   O2a O    13.7424  -15.1900
            8   C1d C    14.9549  -15.8900
            9   C7a C    16.1673  -15.1900
            10  O7a O    17.3797  -15.8900
            11  C1b C    18.5922  -15.1900
            12  C1b C    19.8046  -15.8900
            13  C1b C    21.0170  -15.1900
            14  O7a O    22.2295  -15.8900
            15  C7a C    23.4419  -15.1900
            16  C8y C    24.6544  -15.8900
            17  C8x C    24.6544  -17.2899
            18  N5x N    25.8668  -17.9899
            19  C8x C    27.0792  -17.2899
            20  C8x C    27.0792  -15.8900
            21  C8x C    25.8668  -15.1900
            22  O6a O    16.1673  -13.7900
            23  O6a O    23.4419  -13.7900
            24  C1a C    14.2549  -17.1024
            25  C1a C    15.6549  -17.1024
            26  X   Cl    8.8676  -17.9900
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23    9  22 2
            24   15  23 2
            25    8  24 1
            26    8  25 1
            27    2  26 1
///
ENTRY       D07187                      Drug
NAME        Etofibrate (INN)
FORMULA     C18H18ClNO5
EXACT_MASS  363.0874
MOL_WEIGHT  363.7922
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB09
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 31637-97-5
            PubChem: 51091525
            LigandBox: D07187
            NIKKAJI: J19.853F
ATOM        25
            1   C8x C    10.5700  -19.2500
            2   C8y C    10.5700  -20.6500
            3   C8x C    11.7824  -21.3500
            4   C8x C    12.9949  -20.6500
            5   C8y C    12.9949  -19.2500
            6   C8x C    11.7824  -18.5500
            7   O2a O    14.2324  -18.5500
            8   C1d C    15.4449  -19.2500
            9   C7a C    16.6573  -18.5500
            10  O7a O    17.8697  -19.2500
            11  C1b C    19.0822  -18.5500
            12  C1b C    20.2946  -19.2500
            13  O7a O    21.5070  -18.5500
            14  C7a C    22.7195  -19.2500
            15  C8y C    23.9319  -18.5500
            16  C8x C    25.1504  -19.2535
            17  C8x C    26.3628  -18.5535
            18  C8x C    26.3629  -17.1535
            19  N5x N    25.1444  -16.4500
            20  C8x C    23.9319  -17.1500
            21  O6a O    16.6573  -17.1500
            22  O6a O    22.7195  -20.6497
            23  C1a C    14.9549  -20.5324
            24  C1a C    16.1449  -20.4624
            25  X   Cl    9.3576  -21.3500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    9  21 2
            23   14  22 2
            24    8  23 1
            25    8  24 1
            26    2  25 1
///
ENTRY       D07188                      Drug
NAME        Clofibride (INN)
FORMULA     C16H22ClNO4
EXACT_MASS  327.1237
MOL_WEIGHT  327.8032
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB10
EFFICACY    Antihyperlipidemic
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 26717-47-5
            PubChem: 51091526
            LigandBox: D07188
            NIKKAJI: J10.437J
ATOM        22
            1   C8x C    16.8700  -18.2700
            2   C8y C    16.8700  -19.6700
            3   C8x C    18.0600  -20.3700
            4   C8x C    19.3200  -19.6700
            5   C8y C    19.3200  -18.2700
            6   C8x C    18.0600  -17.5700
            7   O2a O    20.5100  -17.5700
            8   C1d C    21.7700  -18.2700
            9   C7a C    22.9600  -17.5700
            10  O7a O    24.1500  -18.2700
            11  C1b C    25.4100  -17.5700
            12  C1b C    26.6000  -18.2700
            13  O6a O    22.9600  -16.1700
            14  C1a C    21.2800  -19.5300
            15  C1a C    22.4700  -19.4600
            16  X   Cl   15.6800  -20.3700
            17  C1b C    27.8181  -17.5799
            18  C5a C    28.9995  -18.2750
            19  N1c N    30.2049  -17.5920
            20  C1a C    31.3761  -18.2809
            21  C1a C    30.2169  -16.1708
            22  O5a O    28.9881  -19.6700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 2
            14    8  14 1
            15    8  15 1
            16    2  16 1
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   18  22 2
///
ENTRY       D07189                      Drug
NAME        Nicofuranose (INN)
FORMULA     C30H24N4O10
EXACT_MASS  600.1492
MOL_WEIGHT  600.5324
REMARK      ATC code: C10AD03
EFFICACY    Antihyperlipidemic, Vasodilator
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 15351-13-0
            PubChem: 51091527
            LigandBox: D07189
            NIKKAJI: J8.561H
ATOM        44
            1   C1y C    25.7599  -16.4288
            2   C1y C    26.1810  -17.6919
            3   C1y C    27.5845  -17.6919
            4   C1z C    28.0055  -16.3586
            5   O2x O    26.8827  -15.5165
            6   O7a O    28.4265  -18.8147
            7   O7a O    25.4091  -18.8848
            8   C7a C    24.0056  -18.8848
            9   C7a C    29.8300  -18.8147
            10  C8y C    30.5317  -20.0778
            11  C8y C    23.3740  -20.1480
            12  O6a O    23.2337  -17.6919
            13  O6a O    30.5317  -17.6217
            14  C8x C    21.9706  -20.0778
            15  N5x N    21.2688  -21.2707
            16  C8x C    21.9004  -22.5339
            17  C8x C    23.3039  -22.5339
            18  C8x C    24.0056  -21.3409
            19  C8x C    29.8300  -21.2707
            20  C8x C    30.5317  -22.4637
            21  C8x C    31.9352  -22.4637
            22  N5x N    32.6370  -21.2707
            23  C8x C    31.9352  -20.0076
            24  C1b C    24.5670  -15.7270
            25  O7a O    23.3740  -16.4288
            26  C7a C    22.1811  -15.7270
            27  C8y C    20.9881  -16.4288
            28  C8x C    19.7952  -15.7270
            29  N5x N    18.5321  -16.4288
            30  C8x C    18.5321  -17.8322
            31  C8x C    19.7952  -18.5340
            32  C8x C    20.9881  -17.8322
            33  O6a O    22.1811  -14.3236
            34  C1b C    29.1984  -15.6569
            35  O7a O    30.3914  -16.3586
            36  C7a C    31.6125  -15.6668
            37  C8y C    32.7968  -16.3636
            38  O6a O    31.5637  -14.2536
            39  C8x C    32.7853  -17.7621
            40  C8x C    33.9949  -18.4738
            41  C8x C    35.2161  -17.7821
            42  N5x N    35.2277  -16.3837
            43  C8x C    34.0181  -15.6719
            44  O1a O    29.1034  -17.2329
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     2   7 1 #Down
            8     7   8 1
            9     6   9 1
            10    9  10 1
            11    8  11 1
            12    8  12 2
            13    9  13 2
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   11  18 1
            20   10  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   10  23 1
            26    1  24 1 #Up
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   26  33 2
            37   34  35 1
            38    4  34 1 #Down
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42   37  39 2
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   37  43 1
            48    4  44 1 #Up
///
ENTRY       D07190                      Drug
NAME        Acipimox (INN/BAN)
FORMULA     C6H6N2O3
EXACT_MASS  154.0378
MOL_WEIGHT  154.1234
REMARK      ATC code: C10AD06
EFFICACY    Antihyperlipidemic
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 51037-30-0
            PubChem: 51091528
            LigandBox: D07190
            NIKKAJI: J10.290C
ATOM        11
            1   C8y C    26.2473  -17.7080
            2   C8x C    26.2473  -19.1078
            3   N5y N    27.4596  -19.8078 #+
            4   C8y C    28.6719  -19.1078
            5   C8x C    28.6719  -17.7080
            6   N5x N    27.4596  -17.0081
            7   C1a C    29.9029  -19.8188
            8   C6a C    25.0351  -17.0081
            9   O6a O    23.8397  -17.6984
            10  O6a O    25.0350  -15.6085
            11  O3a O    27.4596  -21.2074 #-
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    3  11 1
///
ENTRY       D07191                      Drug
NAME        Tiadenol (INN)
FORMULA     C14H30O2S2
EXACT_MASS  294.1687
MOL_WEIGHT  294.5168
REMARK      ATC code: C10AX03
EFFICACY    Antihyperlipidemic
DBLINKS     CAS: 6964-20-1
            PubChem: 51091529
            LigandBox: D07191
            NIKKAJI: J8.867F J803.263G
ATOM        18
            1   O1a O    12.9024  -20.7900
            2   C1b C    14.1149  -20.0900
            3   C1b C    15.3273  -20.7900
            4   S2a S    16.5397  -20.0900
            5   C1b C    17.7522  -20.7900
            6   C1b C    18.9646  -20.0900
            7   C1b C    20.1770  -20.7900
            8   C1b C    21.3895  -20.0900
            9   C1b C    22.6019  -20.7900
            10  C1b C    23.8144  -20.0900
            11  C1b C    25.0268  -20.7900
            12  C1b C    26.2392  -20.0900
            13  C1b C    27.4517  -20.7900
            14  C1b C    28.6641  -20.0900
            15  S2a S    29.8765  -20.7900
            16  C1b C    31.0890  -20.0900
            17  C1b C    32.2947  -20.7861
            18  O1a O    33.4868  -20.0977
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       D07192                      Drug
NAME        Benfluorex (INN/BAN);
            Mediaxal (TN)
FORMULA     C19H20F3NO2
EXACT_MASS  351.1446
MOL_WEIGHT  351.3628
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
            Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A10BX06
            Chemical structure group: DG00121
EFFICACY    Antihyperlipidemic
INTERACTION  
DBLINKS     CAS: 23602-78-0
            PubChem: 51091530
            LigandBox: D07192
            NIKKAJI: J20.616D
ATOM        25
            1   C8x C    27.1600  -16.1700
            2   C8x C    27.1600  -17.5700
            3   C8x C    25.9700  -18.2700
            4   C8x C    24.7100  -17.5700
            5   C8y C    24.7100  -16.1700
            6   C8x C    25.9700  -15.4700
            7   C7a C    23.5200  -15.4700
            8   O7a O    22.2600  -16.1700
            9   C1b C    21.0700  -15.4700
            10  C1b C    19.8800  -16.1700
            11  N1b N    18.6200  -15.4700
            12  C1c C    17.4300  -16.1700
            13  C1b C    16.2400  -15.4700
            14  C8y C    15.0500  -16.1700
            15  C8x C    15.0500  -17.5700
            16  C8x C    13.7900  -18.2700
            17  C8x C    12.6000  -17.5700
            18  C8y C    12.6000  -16.1700
            19  C8x C    13.7900  -15.4700
            20  C1d C    11.4100  -15.4700
            21  X   F    10.1500  -14.7700
            22  C1a C    17.4300  -17.5700
            23  O6a O    23.5200  -14.0700
            24  X   F    12.1100  -14.2800
            25  X   F    10.7100  -16.6600
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   12  22 1
            24    7  23 2
            25   20  24 1
            26   20  25 1
///
ENTRY       D07193                      Drug
NAME        Flutrimazole (INN)
FORMULA     C22H16F2N2
EXACT_MASS  346.1282
MOL_WEIGHT  346.3726
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC16 G01AF18
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 119006-77-8
            PubChem: 51091531
            ChEBI: 82864
            LigandBox: D07193
ATOM        26
            1   N5x N    16.6188  -17.4100
            2   C8x C    17.2345  -18.6673
            3   N4y N    18.6205  -18.4704
            4   C8x C    18.8616  -17.0913
            5   C8x C    17.6244  -16.4359
            6   C8x C    16.0300  -20.2300
            7   C8x C    16.0300  -21.6300
            8   C8x C    17.2424  -22.3300
            9   C8y C    18.4549  -21.6300
            10  C8y C    18.4549  -20.2300
            11  C8x C    17.2424  -19.5300
            12  C1d C    19.6860  -19.5190
            13  C8y C    20.8912  -20.2147
            14  C8x C    20.8916  -21.6296
            15  C8x C    22.1042  -22.3293
            16  C8y C    23.3165  -21.6289
            17  C8x C    23.3160  -20.2139
            18  C8x C    22.1034  -19.5143
            19  C8y C    20.6759  -18.5291
            20  C8x C    22.0089  -18.8866
            21  C8x C    22.9992  -17.8969
            22  C8x C    22.6372  -16.5445
            23  C8x C    21.3042  -16.1870
            24  C8x C    20.3140  -17.1767
            25  X   F    19.6860  -22.3410
            26  X   F    24.5247  -22.3260
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27    3  12 1
            28    9  25 1
            29   16  26 1
///
ENTRY       D07194                      Drug
NAME        Thenalidine (INN)
FORMULA     C17H22N2S
EXACT_MASS  286.1504
MOL_WEIGHT  286.435
REMARK      ATC code: D04AA03 R06AX03
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 86-12-4
            PubChem: 51091532
            LigandBox: D07194
            NIKKAJI: J4.932H
ATOM        20
            1   C1x C    14.8400  -19.7400
            2   N1y N    14.8400  -21.1400
            3   C1x C    16.0524  -21.8400
            4   C1x C    17.2649  -21.1400
            5   C1y C    17.2649  -19.7400
            6   C1x C    16.0524  -19.0400
            7   N1c N    18.4960  -19.0290
            8   C8y C    19.7012  -19.7247
            9   C8x C    19.7016  -21.1396
            10  C8x C    20.9142  -21.8393
            11  C8x C    22.1265  -21.1389
            12  C8x C    22.1260  -19.7239
            13  C8x C    20.9134  -19.0243
            14  C1b C    18.4957  -17.6401
            15  C1a C    13.6276  -21.8400
            16  C8y C    17.2713  -16.9335
            17  S2x S    17.1258  -15.5497
            18  C8x C    15.7647  -15.2605
            19  C8x C    15.0691  -16.4656
            20  C8x C    16.0002  -17.4995
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    2  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 2
///
ENTRY       D07195                      Drug
NAME        Chloropyramine (INN)
FORMULA     C16H20ClN3
EXACT_MASS  289.1346
MOL_WEIGHT  289.8031
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA09 R06AC03
            Chemical structure group: DG00384
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 59-32-5
            PubChem: 51091533
            PDB-CCD: C4C
            LigandBox: D07195
            NIKKAJI: J4.599C
ATOM        20
            1   N5x N    23.1000  -23.2400
            2   C8x C    23.1000  -24.6400
            3   C8x C    24.3124  -25.3400
            4   C8x C    25.5249  -24.6400
            5   C8x C    25.5249  -23.2400
            6   C8y C    24.3124  -22.5400
            7   N1c N    24.3124  -21.1402
            8   C1b C    23.0832  -20.4303
            9   C1b C    25.5080  -20.4498
            10  C1b C    26.6952  -21.1352
            11  N1c N    27.8866  -20.4472
            12  C1a C    29.0759  -21.1339
            13  C1a C    27.8867  -19.0403
            14  C8y C    21.8792  -21.1254
            15  C8x C    20.6963  -20.4423
            16  C8x C    19.4838  -21.1422
            17  C8y C    19.4837  -22.5422
            18  C8x C    20.6667  -23.2253
            19  C8x C    21.8791  -22.5254
            20  X   Cl   18.2545  -23.2519
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
///
ENTRY       D07196                      Drug
NAME        Tolpropamine (INN)
FORMULA     C18H23N
EXACT_MASS  253.1831
MOL_WEIGHT  253.3819
REMARK      ATC code: D04AA12
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 5632-44-0
            PubChem: 51091534
            LigandBox: D07196
            NIKKAJI: J8.034I
ATOM        19
            1   C8x C    19.6466  -20.3863
            2   C8x C    18.4340  -21.0860
            3   C8x C    17.2329  -20.4051
            4   C8x C    17.2445  -19.0246
            5   C8y C    18.4571  -18.3248
            6   C8x C    19.6581  -19.0057
            7   C1c C    18.4942  -16.8487
            8   C8y C    17.2932  -16.1678
            9   C8x C    16.0200  -16.9025
            10  C8x C    14.8189  -16.2217
            11  C8y C    14.8655  -14.7805
            12  C8x C    16.0687  -14.0458
            13  C8x C    17.3047  -14.7872
            14  C1b C    19.6462  -16.1839
            15  C1b C    20.8823  -16.9254
            16  N1c N    22.0949  -16.2257
            17  C1a C    22.0714  -14.7845
            18  C1a C    23.2959  -16.9065
            19  C1a C    13.5944  -14.0996
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   11  19 1
///
ENTRY       D07197                      Drug
NAME        Bamipine (INN)
FORMULA     C19H24N2
EXACT_MASS  280.1939
MOL_WEIGHT  280.4073
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA15 R06AX01
            Chemical structure group: DG00388
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 4945-47-5
            PubChem: 51091535
            LigandBox: D07197
            NIKKAJI: J8.788B
ATOM        21
            1   C8x C    15.7949  -18.0226
            2   C8x C    15.1005  -19.2387
            3   C8x C    15.8065  -20.4481
            4   C8x C    17.2068  -20.4414
            5   C8x C    17.9012  -19.2253
            6   C8y C    17.1952  -18.0159
            7   C1b C    17.9054  -16.7715
            8   N1c N    19.3238  -16.8339
            9   C8y C    20.0180  -17.9509
            10  C8x C    19.3373  -19.1448
            11  C8x C    20.0441  -20.3537
            12  C8x C    21.4444  -20.3461
            13  C8x C    22.1250  -19.1522
            14  C8x C    21.4183  -17.9433
            15  C1y C    20.0304  -15.5951
            16  C1x C    21.4247  -15.5879
            17  C1x C    22.1184  -14.3715
            18  N1y N    21.4120  -13.1624
            19  C1x C    20.0177  -13.1697
            20  C1x C    19.3239  -14.3860
            21  C1a C    22.1084  -11.9414
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
///
ENTRY       D07198                      Drug
NAME        Chlorphenoxamine (INN)
FORMULA     C18H22ClNO
EXACT_MASS  303.139
MOL_WEIGHT  303.8264
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA34 R06AA06
            Chemical structure group: DG00391
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 77-38-3
            PubChem: 51091536
            LigandBox: D07198
            NIKKAJI: J4.200E
ATOM        21
            1   C8x C    15.2600  -23.6600
            2   C8y C    15.2600  -25.0600
            3   C8x C    16.4724  -25.7600
            4   C8x C    17.6849  -25.0600
            5   C8y C    17.6849  -23.6600
            6   C8x C    16.4724  -22.9600
            7   C1d C    18.9160  -22.9490
            8   C8y C    20.1212  -23.6447
            9   C8x C    20.1216  -25.0596
            10  C8x C    21.3342  -25.7593
            11  C8x C    22.5465  -25.0589
            12  C8x C    22.5460  -23.6439
            13  C8x C    21.3334  -22.9443
            14  O2a O    18.9157  -21.5601
            15  C1b C    20.1162  -20.8666
            16  C1b C    21.3062  -21.5535
            17  N1c N    22.4960  -20.8662
            18  C1a C    23.6863  -21.5532
            19  C1a C    22.4959  -19.4602
            20  C1a C    17.7036  -22.2490
            21  X   Cl   14.0476  -25.7600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21    7  20 1
            22    2  21 1
///
ENTRY       D07199                      Drug
NAME        Tromantadine (INN)
FORMULA     C16H28N2O2
EXACT_MASS  280.2151
MOL_WEIGHT  280.4057
REMARK      ATC code: D06BB02 J05AC03
            Chemical structure group: DG00405
EFFICACY    Antiviral
COMMENT     Adamantane derivateve
DBLINKS     CAS: 53783-83-8
            PubChem: 51091537
            LigandBox: D07199
            NIKKAJI: J10.866I
ATOM        20
            1   C1z C    26.1100  -17.9200
            2   C1x C    25.0600  -18.5500
            3   C1x C    25.4800  -19.3900
            4   C1x C    27.1600  -18.5500
            5   N1b N    26.1100  -16.7300
            6   C1y C    25.0600  -19.7400
            7   C1y C    25.4800  -20.5100
            8   C1y C    27.1600  -19.7400
            9   C1x C    23.8000  -21.0000
            10  C1x C    26.1100  -20.3700
            11  C1x C    26.6700  -21.5600
            12  C5a C    27.3224  -16.0300
            13  C1b C    28.5179  -16.7204
            14  O2a O    29.7053  -16.0349
            15  C1b C    30.8965  -16.7229
            16  C1b C    32.0860  -16.0362
            17  N1c N    33.2762  -16.7235
            18  C1a C    34.4662  -16.0365
            19  C1a C    33.2762  -18.1298
            20  O5a O    27.3225  -14.6302
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1
            14    5  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   12  20 2
///
ENTRY       D07200                      Drug
NAME        Ibacitabine (INN)
FORMULA     C9H12IN3O4
EXACT_MASS  352.9872
MOL_WEIGHT  353.1138
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
REMARK      ATC code: D06BB08
EFFICACY    Antiviral
DBLINKS     CAS: 611-53-0
            PubChem: 51091538
            LigandBox: D07200
            NIKKAJI: J252.498H
ATOM        17
            1   C1x C    26.1100  -20.3700
            2   C1y C    26.5300  -19.0400
            3   O2x O    25.4100  -18.2000
            4   C1y C    24.2900  -19.0400
            5   C1y C    24.7100  -20.3700
            6   C1b C    22.9600  -18.6200
            7   O1a O    21.9100  -19.6000
            8   O1a O    23.9400  -21.4900
            9   N4y N    27.8630  -18.6120
            10  C8y C    29.0703  -19.3237
            11  N5x N    30.2888  -18.6342
            12  C8y C    30.3010  -17.2343
            13  C8y C    29.0919  -16.5222
            14  C8x C    27.8734  -17.2116
            15  O5x O    29.0579  -20.7200
            16  X   I    29.1040  -15.1201
            17  N1a N    31.5324  -16.5376
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     6   7 1
            8     5   8 1 #Down
            9     2   9 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   10  15 2
            17   13  16 1
            18   12  17 1
///
ENTRY       D07201                      Drug
NAME        Fluprednidene (INN)
FORMULA     C22H27FO5
EXACT_MASS  390.1843
MOL_WEIGHT  390.4452
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB07 D07XB03
            Chemical structure group: DG00414
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2193-87-5
            PubChem: 51091539
            LigandBox: D07201
            NIKKAJI: J7.355E
ATOM        28
            1   C1z C    28.2100  -17.6400
            2   C1y C    28.2100  -19.0400
            3   C1x C    30.6349  -19.0400
            4   C2y C    30.6356  -17.6340
            5   C1z C    29.4224  -16.9400
            6   C1x C    26.9976  -16.9400
            7   C1y C    25.7851  -17.6400
            8   C1z C    25.7851  -19.0400
            9   C1y C    26.9976  -19.7400
            10  C1z C    24.5727  -19.7400
            11  C2y C    24.5727  -21.1400
            12  C1x C    25.7851  -21.8400
            13  C1x C    26.9976  -21.1400
            14  C2x C    23.3603  -19.0400
            15  C2x C    22.1478  -19.7400
            16  C5x C    22.1478  -21.1400
            17  C2x C    23.3603  -21.8400
            18  C2a C    32.0003  -17.2357
            19  C5a C    29.4224  -15.5402
            20  C1b C    30.4123  -14.5503
            21  O1a O    31.7367  -14.9055
            22  O1a O    30.6348  -16.2400
            23  C1a C    28.2100  -16.2400
            24  O1a O    24.5540  -16.9290
            25  C1a C    24.5727  -18.3400
            26  X   F    25.7851  -20.4400
            27  O5x O    20.9147  -21.8522
            28  O5a O    28.1099  -14.9964
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    4  18 2
            22    5  19 1 #Up
            23   19  20 1
            24   20  21 1
            25    5  22 1 #Down
            26    1  23 1 #Up
            27    7  24 1 #Up
            28   10  25 1 #Up
            29    8  26 1 #Down
            30   16  27 2
            31   19  28 2
///
ENTRY       D07202                      Drug
NAME        Halometasone (INN)
FORMULA     C22H27ClF2O5
EXACT_MASS  444.1515
MOL_WEIGHT  444.8966
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC12
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 50629-82-8
            PubChem: 51091540
            LigandBox: D07202
            NIKKAJI: J14.680C
ATOM        30
            1   C1z C    28.6551  -17.1909
            2   C1y C    28.6551  -18.5887
            3   C1x C    31.0314  -18.5887
            4   C1y C    31.0314  -17.1909
            5   C1z C    29.8433  -16.4920
            6   C1x C    27.4670  -16.4920
            7   C1y C    26.2788  -17.1909
            8   C1z C    26.2788  -18.5887
            9   C1y C    27.4670  -19.2875
            10  C1z C    25.0907  -19.2875
            11  C2y C    25.0907  -20.6155
            12  C1y C    26.2788  -21.3144
            13  C1x C    27.4670  -20.6155
            14  C2x C    23.9026  -18.5887
            15  C2y C    22.7144  -19.2875
            16  C5x C    22.7144  -20.6155
            17  C2x C    23.9026  -21.3144
            18  C1a C    32.3592  -16.8414
            19  C5a C    29.8433  -15.1641
            20  C1b C    30.7518  -14.1856
            21  O1a O    32.0798  -14.5350
            22  O1a O    31.0314  -15.8630
            23  C1a C    28.6551  -15.8630
            24  O1a O    25.0907  -16.4920
            25  C1a C    25.0907  -17.8898
            26  X   F    26.2788  -19.9166
            27  O5x O    21.5263  -21.3144
            28  O5a O    28.5153  -14.6049
            29  X   F    26.2788  -22.7122
            30  X   Cl   21.5010  -18.5936
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    4  18 1 #Down
            22    5  19 1 #Up
            23   19  20 1
            24   20  21 1
            25    5  22 1 #Down
            26    1  23 1 #Up
            27    7  24 1 #Up
            28   10  25 1 #Up
            29    8  26 1 #Down
            30   16  27 2
            31   19  28 2
            32   12  29 1 #Down
            33   15  30 1
///
ENTRY       D07203                      Drug
NAME        Methylprednisolone aceponate (INN);
            Advantan (TN)
FORMULA     C27H36O7
EXACT_MASS  472.2461
MOL_WEIGHT  472.5705
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: D07AA01 D07AC14 D10AA02 H02AB04
            Chemical structure group: DG00410
            Product (DG00410): D00407<JP/US> D00751<JP/US> D00979<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 86401-95-8
            PubChem: 51091541
            LigandBox: D07203
            NIKKAJI: J25.810E
ATOM        34
            1   C1z C    27.4416  -18.9534
            2   C1y C    27.4416  -20.3466
            3   C1x C    29.8101  -20.3466
            4   C1x C    29.8101  -18.9534
            5   C1z C    28.6259  -18.2568
            6   C1x C    26.2574  -18.2568
            7   C1y C    25.0731  -18.9534
            8   C1y C    25.0731  -20.3466
            9   C1y C    26.2574  -21.0433
            10  C1z C    23.8889  -21.0433
            11  C2y C    23.8889  -22.3668
            12  C1y C    25.0731  -22.9938
            13  C1x C    26.2574  -22.3668
            14  C2x C    22.7046  -20.3466
            15  C2x C    21.5204  -21.0433
            16  C5x C    21.5204  -22.3668
            17  C2x C    22.7046  -22.9938
            18  C1a C    27.4416  -17.6298
            19  O1a O    23.8889  -18.2568
            20  C1a C    23.8889  -19.6500
            21  O5x O    20.4058  -22.9938
            22  C5a C    28.6259  -16.8635
            23  O7a O    29.8353  -17.5650
            24  C1b C    29.8324  -16.1669
            25  O7a O    29.8324  -14.7737
            26  C7a C    31.0222  -14.0866
            27  C1a C    31.0222  -12.6934
            28  C7a C    31.0181  -18.2545
            29  C1b C    32.2086  -17.5735
            30  C1a C    33.3841  -18.2587
            31  O6a O    31.0124  -19.6499
            32  O5a O    27.4194  -16.1669
            33  O6a O    32.2037  -14.7688
            34  C1a C    25.0728  -24.3599
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    1  18 1 #Up
            22    7  19 1 #Up
            23   10  20 1 #Up
            24   16  21 2
            25    5  22 1 #Up
            26    5  23 1 #Down
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   23  28 1
            32   28  29 1
            33   29  30 1
            34   28  31 2
            35   22  32 2
            36   26  33 2
            37   12  34 1 #Down
///
ENTRY       D07204                      Drug
NAME        Dibrompropamidine (INN)
FORMULA     C17H18Br2N4O2
EXACT_MASS  467.9797
MOL_WEIGHT  470.1584
REMARK      ATC code: D08AC01 S01AX14
            Chemical structure group: DG00423
EFFICACY    Antiseptic (topical)
COMMENT     Amidines
DBLINKS     CAS: 496-00-4
            PubChem: 51091542
            LigandBox: D07204
            NIKKAJI: J238.537F
ATOM        25
            1   C8x C    12.5300  -16.8700
            2   C8y C    12.5300  -15.4700
            3   C8x C    13.7200  -14.7700
            4   C8x C    14.9800  -15.4700
            5   C8y C    14.9800  -16.8700
            6   C8y C    13.7200  -17.5700
            7   O2a O    16.1700  -17.5700
            8   C1b C    17.4300  -16.8700
            9   C1b C    18.6200  -17.5700
            10  C1b C    19.8100  -16.8700
            11  O2a O    21.0700  -17.5700
            12  C8y C    22.2600  -16.8700
            13  C8x C    22.2600  -15.4700
            14  C8x C    23.4500  -14.7700
            15  C8y C    24.6400  -15.4700
            16  C8x C    24.6400  -16.8700
            17  C8y C    23.4500  -17.5700
            18  C2c C    25.9000  -14.7700
            19  N1a N    27.0900  -15.4700
            20  C2c C    11.3400  -14.7700
            21  N1a N    10.1500  -15.4700
            22  X   Br   13.7200  -18.9700
            23  X   Br   23.4500  -18.9700
            24  N2a N    11.3400  -13.3700
            25  N2a N    25.9000  -13.3700
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21    2  20 1
            22   20  21 1
            23    6  22 1
            24   17  23 1
            25   20  24 2
            26   18  25 2
///
ENTRY       D07205                      Drug
NAME        Propamidine (INN)
FORMULA     C17H20N4O2
EXACT_MASS  312.1586
MOL_WEIGHT  312.3663
REMARK      ATC code: D08AC03 S01AX15
            Chemical structure group: DG00424
EFFICACY    Antiseptic, Disinfectant
COMMENT     Amidines
DBLINKS     CAS: 104-32-5
            PubChem: 51091543
            ChEBI: 87462
            PDB-CCD: TNT
            LigandBox: D07205
            NIKKAJI: J5.031H
ATOM        23
            1   C8x C    12.5300  -17.5700
            2   C8y C    12.5300  -16.1700
            3   C8x C    13.7200  -15.4700
            4   C8x C    14.9800  -16.1700
            5   C8y C    14.9800  -17.5700
            6   C8x C    13.7200  -18.2700
            7   O2a O    16.1700  -18.2700
            8   C1b C    17.4300  -17.5700
            9   C1b C    18.6900  -18.2700
            10  C1b C    19.8800  -17.5700
            11  O2a O    21.1400  -18.2700
            12  C8y C    22.3300  -17.5700
            13  C8x C    22.3300  -16.1700
            14  C8x C    23.5200  -15.4700
            15  C8y C    24.7100  -16.1700
            16  C8x C    24.7100  -17.5700
            17  C8x C    23.5200  -18.2700
            18  C2c C    25.9700  -15.4700
            19  N1a N    27.1600  -16.1700
            20  C2c C    11.3400  -15.4700
            21  N1a N    10.1500  -16.1700
            22  N2a N    11.3400  -14.0700
            23  N2a N    25.9700  -14.0700
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21    2  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 2
///
ENTRY       D07206                      Drug
NAME        Hexamidine (INN/BAN)
FORMULA     C20H26N4O2
EXACT_MASS  354.2056
MOL_WEIGHT  354.446
REMARK      ATC code: D08AC04 R01AX07 R02AA18 S01AX08 S03AA05
EFFICACY    Antiseptic, Disinfectant
COMMENT     Amidines
DBLINKS     CAS: 3811-75-4
            PubChem: 51091544
            ChEBI: 87184
            PDB-CCD: DID
            LigandBox: D07206
            NIKKAJI: J238.611I
ATOM        26
            1   C8x C    20.7900  -17.7100
            2   C8y C    20.7900  -19.1100
            3   C8x C    21.9800  -19.8100
            4   C8x C    23.2400  -19.1100
            5   C8y C    23.2400  -17.7100
            6   C8x C    21.9800  -17.0100
            7   C2c C    19.6000  -19.8100
            8   N1a N    18.4100  -19.1100
            9   N2a N    19.6000  -21.2100
            10  O2a O    24.4524  -17.0100
            11  C1b C    25.6649  -17.7100
            12  C1b C    26.8773  -17.0100
            13  C1b C    28.0897  -17.7100
            14  C1b C    29.3022  -17.0100
            15  C1b C    30.5146  -17.7100
            16  C1b C    31.7270  -17.0100
            17  O2a O    32.9395  -17.7100
            18  C8y C    34.1519  -17.0100
            19  C8x C    35.3704  -17.7135
            20  C8x C    36.5828  -17.0135
            21  C8y C    36.5828  -15.6135
            22  C8x C    35.3643  -14.9100
            23  C8x C    34.1519  -15.6100
            24  C2c C    37.8170  -14.9007
            25  N1a N    39.0207  -15.5956
            26  N2a N    37.8168  -13.5101
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D07207                      Drug
NAME        Policresulen (INN)
FORMULA     C15H16O8S2(C8H8O4S)n
REMARK      ATC code: D08AE02 G01AX03
EFFICACY    Antiseptic, Disinfectant
COMMENT     Phenol derivative
DBLINKS     CAS: 101418-00-2
            PubChem: 51091545
            LigandBox: D07207
ATOM        38
            1   C8y C    26.1100  -17.0800
            2   C8x C    26.1100  -18.4800
            3   C8y C    27.3000  -19.1800
            4   C8y C    28.5600  -18.4800
            5   C8y C    28.5600  -17.0800
            6   C8y C    27.3000  -16.3800
            7   C1b C    29.7500  -16.3800
            8   C1b C    23.6600  -16.3800
            9   C8y C    21.7700  -17.0800
            10  C1a C    27.3000  -14.9800
            11  S4a S    27.3000  -20.5800
            12  O1a O    29.7500  -19.1800
            13  C8y C    20.5800  -16.3800
            14  C8x C    19.3200  -17.0800
            15  C8x C    19.3200  -18.4800
            16  C8y C    20.5100  -19.1800
            17  C8y C    21.7700  -18.4800
            18  C1a C    20.5800  -14.9800
            19  O1a O    22.9600  -19.1800
            20  O1d O    27.3000  -21.9800
            21  O1d O    25.9000  -20.5800
            22  O1d O    28.7000  -20.5800
            23  C8y C    32.0600  -17.1500
            24  C8x C    32.0600  -18.5500
            25  C8y C    33.2500  -19.2500
            26  C8y C    34.5100  -18.5500
            27  C8x C    34.5100  -17.1500
            28  C8y C    33.2500  -16.4500
            29  S4a S    33.2328  -20.6499
            30  O1d O    31.8502  -20.6716
            31  O1d O    34.6497  -20.6813
            32  O1d O    33.2283  -22.0498
            33  S4a S    20.4928  -20.5799
            34  O1d O    19.1101  -20.5965
            35  O1d O    21.9100  -20.5793
            36  O1d O    20.5015  -21.9800
            37  C1a C    33.2328  -15.0501
            38  O1a O    35.7166  -19.2600
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    6  10 1
            11    3  11 1
            12    4  12 1
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    9  17 1
            19   13  18 1
            20   17  19 1
            21   11  20 1
            22   11  21 2
            23   11  22 2
            24    7  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 1
            32   29  30 2
            33   29  31 2
            34   29  32 1
            35   16  33 1
            36   33  34 2
            37   33  35 2
            38   33  36 1
            39   28  37 1
            40   26  38 1
BRACKET     1    24.7800  -22.6800   24.7800  -14.0700
            1    30.8000  -14.1400   30.8000  -22.7500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7  10  11  12  20  21  22
  REPEAT    1 
///
ENTRY       D07208                      Drug
NAME        Chlorquinaldol (INN)
FORMULA     C10H7Cl2NO
EXACT_MASS  226.9905
MOL_WEIGHT  228.0747
REMARK      ATC code: D08AH02 G01AC03 P01AA04 R02AA11
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Quinoline derivative
DBLINKS     CAS: 72-80-0
            PubChem: 51091546
            ChEBI: 74500
            LigandBox: D07208
            NIKKAJI: J5.254J
ATOM        14
            1   C8y C    18.3400  -17.5700
            2   C8x C    18.3400  -18.9700
            3   C8y C    19.5524  -19.6700
            4   C8y C    20.7649  -18.9700
            5   C8y C    20.7649  -17.5700
            6   C8y C    19.5524  -16.8700
            7   C8x C    21.9773  -19.6700
            8   C8x C    23.1898  -18.9700
            9   C8y C    23.1898  -17.5700
            10  N5x N    21.9773  -16.8700
            11  O1a O    19.5524  -15.4702
            12  X   Cl   17.1276  -16.8700
            13  X   Cl   19.5524  -21.0698
            14  C1a C    24.3873  -16.8785
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
            15    9  14 1
///
ENTRY       D07209                      Drug
NAME        Phenylmercuric borate (INN)
FORMULA     C6H7BHgO3. C6H6HgO
EXACT_MASS  636.0319
MOL_WEIGHT  633.2202
REMARK      ATC code: D08AK02
EFFICACY    Antiseptic, Disinfectant
COMMENT     Mercury compound
INTERACTION  
DBLINKS     CAS: 8017-88-7
            PubChem: 51091547
ATOM        19
            1   C8x C    27.9917  -18.4129
            2   C8x C    27.9917  -19.7704
            3   C8x C    29.1672  -20.4492
            4   C8x C    30.3429  -19.7704
            5   C8y C    30.3429  -18.4129
            6   C8x C    29.1672  -17.7342
            7   Z   Hg   31.5366  -17.7235
            8   O2a O    33.3839  -18.3981
            9   Z   B    34.5303  -17.7360
            10  O1a O    35.6881  -18.4044
            11  O1a O    34.5303  -16.3769
            12  C8x C    20.6500  -18.2000
            13  C8x C    20.6500  -19.6000
            14  C8x C    21.8624  -20.3000
            15  C8x C    23.0749  -19.6000
            16  C8y C    23.0749  -18.2000
            17  C8x C    21.8624  -17.5000
            18  Z   Hg   24.3060  -17.4890
            19  O1a O    25.8612  -18.4647
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   16  18 1
            19   18  19 1
///
ENTRY       D07210                      Drug
NAME        Benzododecinium chloride (INN)
FORMULA     C21H38N. Cl
EXACT_MASS  339.2693
MOL_WEIGHT  339.9861
REMARK      ATC code: D09AA05
EFFICACY    Antiseptic, Desinfectant
DBLINKS     CAS: 139-07-1
            PubChem: 51091548
            ChEBI: 167208
            LigandBox: D07210
            NIKKAJI: J410.858B
ATOM        23
            1   C8x C    17.2691  -19.0806
            2   C8x C    17.2691  -20.4641
            3   C8x C    18.4672  -21.1558
            4   C8x C    19.6654  -20.4641
            5   C8y C    19.6654  -19.0806
            6   C8x C    18.4672  -18.3889
            7   C1b C    20.8883  -18.3889
            8   N1d N    22.0865  -19.0806 #+
            9   C1b C    23.2846  -18.3889
            10  C1b C    24.4826  -19.0806
            11  C1b C    25.6808  -18.3889
            12  C1b C    26.8790  -19.0806
            13  C1b C    28.0771  -18.3889
            14  C1b C    29.2753  -19.0806
            15  C1b C    30.4734  -18.3889
            16  C1b C    31.6716  -19.0806
            17  C1b C    32.8697  -18.3889
            18  C1b C    34.0678  -19.0806
            19  C1b C    35.2660  -18.3889
            20  C1a C    36.4640  -19.0806
            21  C1a C    22.0858  -20.5096
            22  C1a C    22.0872  -17.7104
            23  X   Cl   24.8500  -16.1000 #-
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21    8  21 1
            22    8  22 1
///
ENTRY       D07211                      Drug
NAME        Tioxolone (INN/BAN)
FORMULA     C7H4O3S
EXACT_MASS  167.9881
MOL_WEIGHT  168.1699
REMARK      ATC code: D10AB03
EFFICACY    Keratolytic
DBLINKS     CAS: 4991-65-5
            PubChem: 51091549
            ChEBI: 568021
            LigandBox: D07211
            NIKKAJI: J25.667F
ATOM        11
            1   C8y C    12.8100  -19.1100
            2   C8x C    12.8100  -20.5100
            3   C8x C    14.0224  -21.2100
            4   C8y C    15.2349  -20.5100
            5   C8y C    15.2349  -19.1100
            6   C8x C    14.0224  -18.4100
            7   S2x S    16.5664  -20.9426
            8   C8y C    17.3893  -19.8100
            9   O7x O    16.5664  -18.6774
            10  O6a O    18.7600  -19.8100
            11  O1a O    11.5976  -18.4100
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    1  11 1
///
ENTRY       D07212                      Drug
NAME        Mesulfen (INN)
FORMULA     C14H12S2
EXACT_MASS  244.038
MOL_WEIGHT  244.3751
REMARK      ATC code: D10AB05 P03AA03
EFFICACY    Anti-acne, Scabicide
COMMENT     Sulfur containing product
DBLINKS     CAS: 135-58-0
            PubChem: 51091550
            LigandBox: D07212
            NIKKAJI: J5.606E
ATOM        16
            1   C8x C    14.4900  -19.5300
            2   C8y C    14.4900  -20.9300
            3   C8x C    15.7024  -21.6300
            4   C8y C    16.9149  -20.9300
            5   C8y C    16.9149  -19.5300
            6   C8x C    15.7024  -18.8300
            7   S2x S    18.1273  -21.6300
            8   C8y C    19.3397  -20.9300
            9   C8y C    19.3397  -19.5300
            10  S2x S    18.1273  -18.8300
            11  C8x C    20.5522  -21.6300
            12  C8x C    21.7646  -20.9300
            13  C8y C    21.7646  -19.5300
            14  C8x C    20.5522  -18.8300
            15  C1a C    13.2776  -21.6300
            16  C1a C    22.9811  -18.8277
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    2  15 1
            18   13  16 1
///
ENTRY       D07213                      Drug
NAME        Gamolenic acid (INN)
FORMULA     C18H30O2
EXACT_MASS  278.2246
MOL_WEIGHT  278.4296
REMARK      Same as: C06426
            ATC code: D11AX02
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 506-26-3
            PubChem: 51091551
            ChEBI: 28661
            LigandBox: D07213
            NIKKAJI: J12.229G
ATOM        20
            1   C2b C    22.2600  -10.7100
            2   C1b C    23.5200  -10.0100
            3   C2b C    20.8600  -10.7100
            4   C2b C    24.7100  -10.7100
            5   C1b C    19.6700  -10.0100
            6   C2b C    26.1100  -10.7100
            7   C1b C    18.4800  -10.7100
            8   C1b C    27.3000  -10.0100
            9   C1b C    17.2200   -9.9400
            10  C2b C    28.5600  -10.7100
            11  C1b C    16.0300  -10.7100
            12  C2b C    29.9600  -10.7100
            13  C6a C    14.8400  -10.0100
            14  C1b C    31.1500   -9.9400
            15  O6a O    13.5800  -10.7100
            16  O6a O    14.8400   -8.6100
            17  C1b C    32.3400  -10.6400
            18  C1b C    33.6000   -9.9400
            19  C1b C    34.7900  -10.6400
            20  C1a C    35.9800   -9.9400
BOND        19
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       D07214                      Drug
NAME        Tiratricol (INN);
            Tiracana (TN)
FORMULA     C14H9I3O4
EXACT_MASS  621.7635
MOL_WEIGHT  621.9323
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      ATC code: D11AX08 H03AA04
EFFICACY    Replenisher (thyroid hormone)
COMMENT     thyroid hormone analog
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 51-24-1
            PubChem: 51091552
            PDB-CCD: 4HY
            LigandBox: D07214
            NIKKAJI: J4.113K
ATOM        21
            1   O2a O    15.7500  -14.6300
            2   C8y C    14.5600  -13.9300
            3   C8y C    14.5600  -12.5300
            4   C8x C    13.3000  -11.8300
            5   C8y C    12.1100  -12.5300
            6   C8x C    12.1100  -13.9300
            7   C8y C    13.3000  -14.6300
            8   X   I    13.3000  -16.0300
            9   X   I    15.7500  -11.8300
            10  C1b C    10.9200  -11.8300
            11  C6a C     9.7300  -12.5300
            12  O6a O     8.5400  -11.8300
            13  O6a O     9.7300  -13.9300
            14  C8y C    16.9624  -15.3300
            15  C8x C    16.9624  -16.7298
            16  C8x C    18.1749  -17.4298
            17  C8y C    19.3873  -16.7298
            18  C8y C    19.3873  -15.3300
            19  C8x C    18.1749  -14.6300
            20  O1a O    20.6018  -17.4310
            21  X   I    20.6018  -14.6288
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     7   8 1
            9     3   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    1  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   18  21 1
///
ENTRY       D07215                      Drug
NAME        Oxaceprol (INN);
            Jonctum (TN)
FORMULA     C7H11NO4
EXACT_MASS  173.0688
MOL_WEIGHT  173.1665
REMARK      ATC code: D11AX09 M01AX24
EFFICACY    Anti-inflammatory
COMMENT     Acetic acid derivative
DBLINKS     CAS: 33996-33-7
            PubChem: 51091553
            LigandBox: D07215
            NIKKAJI: J17.729F
ATOM        12
            1   C1x C    26.6047  -20.0414
            2   C1y C    25.2016  -20.0238
            3   C1x C    24.7974  -18.6857
            4   C1y C    25.9304  -17.8579
            5   N1y N    27.0422  -18.7137
            6   C5a C    28.3804  -18.3095
            7   C1a C    28.6786  -16.9101
            8   O5a O    29.4212  -19.2347
            9   C6a C    25.9480  -16.4549
            10  O6a O    24.7642  -15.7384
            11  O6a O    27.1493  -15.7684
            12  O1a O    24.3457  -21.1356
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     6   8 2
            9     4   9 1 #Up
            10    9  10 2
            11    9  11 1
            12    2  12 1 #Down
///
ENTRY       D07216                      Drug
NAME        Protiofate (INN)
FORMULA     C12H16O6S
EXACT_MASS  288.0668
MOL_WEIGHT  288.3168
REMARK      ATC code: G01AX13
EFFICACY    Antifungal
DBLINKS     CAS: 58416-00-5
            PubChem: 51091554
            LigandBox: D07216
            NIKKAJI: J10.304G
ATOM        19
            1   C8y C    17.5155  -16.0404
            2   C8y C    18.0152  -17.3465
            3   C8y C    19.3419  -17.3448
            4   C8y C    19.7754  -15.9245
            5   S2x S    18.6033  -15.1615
            6   C7a C    21.0086  -15.2298
            7   O7a O    22.2077  -15.9495
            8   C1b C    23.4305  -15.2709
            9   C1b C    24.6296  -15.9906
            10  C1a C    25.8524  -15.3120
            11  C7a C    16.3348  -15.3102
            12  O7a O    15.1236  -16.0094
            13  C1b C    13.9125  -15.3102
            14  C1b C    12.7014  -16.0094
            15  C1a C    11.4902  -15.3102
            16  O1a O    17.2514  -18.5198
            17  O1a O    20.2338  -18.5183
            18  O6a O    16.2857  -13.9117
            19  O6a O    21.0279  -13.8315
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    2  16 1
            17    3  17 1
            18   11  18 2
            19    6  19 2
///
ENTRY       D07217                      Drug
NAME        Quinagolide (INN/BAN)
FORMULA     C20H33N3O3S
EXACT_MASS  395.2243
MOL_WEIGHT  395.5593
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
REMARK      ATC code: G02CB04
            Chemical structure group: DG00454
EFFICACY    Antihyperprolactinemia, Dopamine D2 receptor agonist
COMMENT     Prolactin inhibitor
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 87056-78-8
            PubChem: 51091555
            LigandBox: D07217
            NIKKAJI: J408.927H
ATOM        27
            1   C8x C    20.9275  -18.7570
            2   C8x C    20.9275  -20.1567
            3   C8x C    22.1397  -20.8566
            4   C8y C    23.3519  -20.1567
            5   C8y C    23.3519  -18.7570
            6   C8y C    22.1397  -18.0571
            7   C1x C    24.5641  -20.8566
            8   C1y C    25.7763  -20.1567
            9   C1y C    25.7763  -18.7570
            10  C1x C    24.5641  -18.0571
            11  N1y N    26.9885  -20.8566
            12  C1x C    28.2007  -20.1567
            13  C1y C    28.2007  -18.7570
            14  C1x C    26.9885  -18.0571
            15  O1a O    22.1397  -16.6576
            16  C1b C    26.9885  -22.2560
            17  C1b C    28.2215  -22.9682
            18  C1a C    29.4274  -22.2722
            19  N1b N    29.4170  -18.0548
            20  S4a S    29.4154  -16.6658
            21  N1c N    30.7955  -16.6551
            22  C1b C    31.5058  -17.8636
            23  C1b C    31.4850  -15.4392
            24  C1a C    32.8945  -15.4281
            25  C1a C    32.8951  -17.8527
            26  O3c O    29.4031  -15.1738
            27  O3c O    28.0097  -16.6419
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   23  24 1
            26   22  25 1
            27   20  26 2
            28   20  27 2
            29   13  19 1 #Down
///
ENTRY       D07218                      Drug
NAME        Metergoline (INN)
FORMULA     C25H29N3O2
EXACT_MASS  403.226
MOL_WEIGHT  403.5167
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
            Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
REMARK      ATC code: G02CB05
EFFICACY    Vasodilator
COMMENT     Ergot alkaloid
INTERACTION  
DBLINKS     CAS: 17692-51-2
            PubChem: 51091556
            ChEBI: 64216
            LigandBox: D07218
            NIKKAJI: J10.158C
ATOM        30
            1   C1y C    37.1700  -27.0900
            2   C8y C    35.9800  -27.7900
            3   C1y C    38.3600  -27.7900
            4   C1x C    37.1700  -25.6900
            5   C8y C    35.9800  -29.1900
            6   C8x C    34.7900  -27.0900
            7   N1y N    39.5500  -27.0900
            8   C1x C    38.3600  -29.1900
            9   C1y C    38.3600  -25.0600
            10  C8y C    37.1700  -29.8900
            11  C8y C    34.7900  -29.8900
            12  C8x C    33.6000  -27.7900
            13  C1x C    39.5500  -25.6900
            14  C1a C    40.7400  -27.7900
            15  C8x C    37.1700  -31.2200
            16  N4y N    34.7900  -31.2200
            17  C8x C    33.6000  -29.1900
            18  C1b C    38.3591  -23.6600
            19  N1b N    39.5717  -22.9588
            20  C7a C    40.7687  -23.6490
            21  O7a O    41.9544  -22.9634
            22  C1b C    43.1474  -23.6513
            23  O6a O    40.7698  -25.0597
            24  C8y C    44.3351  -22.9646
            25  C8x C    45.5270  -23.6520
            26  C8x C    46.7391  -22.9513
            27  C8x C    46.7384  -21.5513
            28  C8x C    45.5464  -20.8640
            29  C8x C    44.3344  -21.5646
            30  C1a C    33.8001  -32.2099
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 2
            17    8  10 1
            18    9  13 1
            19   12  17 1
            20   15  16 1
            21    9  18 1 #Up
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   20  23 2
            27   22  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   16  30 1
///
ENTRY       D07219                      Drug
NAME        Flunoxaprofen (INN)
FORMULA     C16H12FNO3
EXACT_MASS  285.0801
MOL_WEIGHT  285.2698
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: G02CC04 M01AE15
EFFICACY    Antirheumatic
COMMENT     Propionic acid derivative
INTERACTION  
DBLINKS     CAS: 66934-18-7
            PubChem: 51091557
            ChEBI: 76154
            LigandBox: D07219
            NIKKAJI: J227.848K
ATOM        21
            1   C8y C    30.2161  -18.4228
            2   C8x C    30.2161  -19.8185
            3   C8x C    28.9600  -20.5163
            4   C8y C    27.7737  -19.8185
            5   C8y C    27.7737  -18.4228
            6   C8x C    28.9600  -17.7250
            7   O2x O    26.4478  -20.2372
            8   C8y C    25.6104  -19.1206
            9   N5x N    26.4478  -17.9343
            10  C1c C    31.4024  -17.7250
            11  C6a C    32.5887  -18.3530
            12  O6a O    33.7750  -17.7250
            13  C8y C    24.2148  -19.1206
            14  C8x C    23.5169  -20.3069
            15  C8x C    22.1213  -20.3069
            16  C8y C    21.4235  -19.1206
            17  C8x C    22.1213  -17.8646
            18  C8x C    23.5169  -17.8646
            19  X   F    20.0278  -19.1206
            20  C1a C    31.4024  -16.3293
            21  O6a O    32.5887  -19.8185
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14    8  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   10  20 1 #Down
            23   11  21 2
///
ENTRY       D07220                      Drug
NAME        Norgestrienone (INN)
FORMULA     C20H22O2
EXACT_MASS  294.162
MOL_WEIGHT  294.3875
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03AC07
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 848-21-5
            PubChem: 51091558
            LigandBox: D07220
            NIKKAJI: J7.140D
ATOM        22
            1   C1z C    23.8000  -18.9700
            2   C1y C    23.8000  -20.3700
            3   C1x C    26.2249  -20.3700
            4   C1x C    26.2249  -18.9700
            5   C1z C    25.0124  -18.2700
            6   C2x C    22.5876  -18.2700
            7   C2x C    21.3751  -18.9700
            8   C2y C    21.3751  -20.3700
            9   C1y C    22.5876  -21.0700
            10  C2y C    20.1627  -21.0700
            11  C2y C    20.1627  -22.4700
            12  C1x C    21.3751  -23.1700
            13  C1x C    22.5875  -22.4700
            14  C1x C    18.9502  -20.3700
            15  C1x C    17.7378  -21.0700
            16  C5x C    17.7378  -22.4700
            17  C2x C    18.9502  -23.1700
            18  C1a C    23.8000  -17.5700
            19  O1a O    25.0124  -16.8700
            20  C3b C    26.2248  -17.5700
            21  O5x O    16.5047  -23.1822
            22  C3a C    27.3860  -16.9510
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    1  18 1 #Up
            22    5  19 1 #Up
            23    5  20 1 #Down
            24   16  21 2
            25   20  22 3
///
ENTRY       D07221                      Drug
NAME        Promestriene (INN);
            Colpotrophine (TN)
FORMULA     C22H32O2
EXACT_MASS  328.2402
MOL_WEIGHT  328.4883
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CA09
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 39219-28-8
            PubChem: 51091559
            LigandBox: D07221
            NIKKAJI: J15.809G
ATOM        24
            1   C1z C    31.0291  -17.7768
            2   C1y C    31.0291  -19.1426
            3   C1x C    33.3949  -19.1426
            4   C1x C    33.3949  -17.7768
            5   C1y C    32.2119  -17.0938
            6   C1x C    29.8462  -17.0938
            7   C1x C    28.6633  -17.7768
            8   C1y C    28.6633  -19.1426
            9   C1y C    29.8462  -19.8256
            10  C8y C    27.4805  -19.8256
            11  C8y C    27.4805  -21.1914
            12  C1x C    28.6633  -21.8744
            13  C1x C    29.8462  -21.1914
            14  C8x C    26.2976  -19.1426
            15  C8x C    25.1147  -19.8256
            16  C8y C    25.1147  -21.1914
            17  C8x C    26.2976  -21.8744
            18  O2a O    23.9047  -21.8744
            19  C1b C    22.7218  -21.1914
            20  C1b C    21.5389  -21.8744
            21  C1a C    20.3561  -21.1914
            22  O2a O    32.1800  -15.7280
            23  C1a C    33.3578  -15.0363
            24  C1a C    31.0291  -16.4109
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  11 2
            21   16  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25    5  22 1 #Up
            26   22  23 1
            27    1  24 1 #Up
///
ENTRY       D07222                      Drug
NAME        Nomegestrol (USAN/INN)
FORMULA     C21H28O3
EXACT_MASS  328.2038
MOL_WEIGHT  328.4452
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DB04
            Chemical structure group: DG00468
EFFICACY    Ovulation inducing agent, Progesterone receptor agonist
COMMENT     Progestin, Pregnadiene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 58691-88-6
            PubChem: 51091560
            LigandBox: D07222
            NIKKAJI: J126.259I
ATOM        24
            1   C1z C    29.2066  -17.0746
            2   C1y C    29.2066  -18.3988
            3   C1x C    31.5763  -18.3988
            4   C1x C    31.5763  -17.0746
            5   C1z C    30.3915  -16.3776
            6   C1x C    28.0218  -16.3776
            7   C1x C    26.8370  -17.0746
            8   C1y C    26.8370  -18.3988
            9   C1y C    28.0218  -19.0957
            10  C1y C    25.7219  -19.0957
            11  C2y C    25.7219  -20.4896
            12  C2y C    26.8370  -21.1169
            13  C2x C    28.0218  -20.4896
            14  C1x C    24.5371  -18.3988
            15  C1x C    23.3523  -19.0957
            16  C5x C    23.3523  -20.4896
            17  C2x C    24.5371  -21.1169
            18  C1a C    29.2066  -15.6807
            19  C5a C    30.3915  -14.9837
            20  C1a C    29.1843  -14.2868
            21  O1a O    31.6015  -15.6856
            22  C1a C    26.8193  -22.5107
            23  O5x O    22.1581  -21.2086
            24  O5a O    31.5969  -14.2877
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    1  18 1 #Up
            22    5  19 1 #Up
            23   19  20 1
            24    5  21 1 #Down
            25   12  22 1
            26   16  23 2
            27   19  24 2
///
ENTRY       D07223                      Drug
NAME        Demegestone (INN)
FORMULA     C21H28O2
EXACT_MASS  312.2089
MOL_WEIGHT  312.4458
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DB05
EFFICACY    Anti-endometriosis, Menstruation disorder agent, Progesterone receptor agonist
COMMENT     Progestin, pregnadiene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 10116-22-0
            PubChem: 51091561
            LigandBox: D07223
            NIKKAJI: J8.981H
ATOM        23
            1   C1x C    22.7500  -20.4400
            2   C5x C    22.7500  -21.8400
            3   C2x C    23.9400  -22.5400
            4   C2y C    25.0600  -21.8400
            5   C2y C    25.0600  -20.4400
            6   C1x C    23.9400  -19.8100
            7   C1x C    26.3200  -22.5400
            8   C1x C    27.5100  -21.8400
            9   C1y C    27.5100  -20.4400
            10  C2y C    26.3200  -19.8100
            11  C1y C    28.7000  -19.8100
            12  C1z C    28.7000  -18.4800
            13  C1x C    27.5100  -17.7800
            14  C1x C    26.3200  -18.4800
            15  O5x O    21.5600  -22.5400
            16  C1a C    28.7000  -17.0800
            17  C1x C    31.0800  -19.8100
            18  C1x C    31.0800  -18.4800
            19  C1z C    29.8900  -17.7800
            20  C5a C    29.8900  -16.3800
            21  O5a O    28.6300  -15.6800
            22  C1a C    31.0800  -15.7500
            23  C1a C    31.1500  -17.2200
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
            24   20  21 2
            25   20  22 1
            26   19  23 1 #Down
///
ENTRY       D07224                      Drug
NAME        Emepronium bromide (INN)
FORMULA     C20H28N. Br
EXACT_MASS  361.1405
MOL_WEIGHT  362.347
REMARK      ATC code: G04BD01
EFFICACY    Overactive bladder agent
DBLINKS     CAS: 3614-30-0
            PubChem: 51091562
            LigandBox: D07224
            NIKKAJI: J220.174G
ATOM        22
            1   X   Br   10.9199  -18.2699 #-
            2   C1c C    17.0100  -21.2100
            3   C8y C    18.2224  -21.9100
            4   C1b C    15.7976  -21.9100
            5   C8y C    17.0100  -19.8100
            6   C8x C    18.2224  -19.1100
            7   C8x C    18.2224  -17.7100
            8   C8x C    17.0100  -17.0100
            9   C8x C    15.7976  -17.7100
            10  C8x C    15.7976  -19.1100
            11  C8x C    18.2224  -23.3098
            12  C8x C    19.4349  -24.0098
            13  C8x C    20.6473  -23.3098
            14  C8x C    20.6473  -21.9100
            15  C8x C    19.4349  -21.2100
            16  C1c C    14.6021  -21.2196
            17  N1d N    13.4147  -21.9051 #+
            18  C1a C    14.6020  -19.8103
            19  C1b C    12.2235  -21.2171
            20  C1a C    11.0340  -21.9038
            21  C1a C    13.4145  -23.3098
            22  C1a C    14.6481  -22.6175
BOND        22
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     5  10 1
            10    3  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    3  15 1
            16    4  16 1
            17   16  17 1
            18   16  18 1
            19   17  19 1
            20   19  20 1
            21   17  21 1
            22   17  22 1
///
ENTRY       D07225                      Drug
NAME        Meladrazine (INN/BAN)
FORMULA     C11H23N7
EXACT_MASS  253.2015
MOL_WEIGHT  253.3472
REMARK      ATC code: G04BD03
EFFICACY    Antispasmodic, Overactive bladder agent
DBLINKS     CAS: 13957-36-3
            PubChem: 51091563
            LigandBox: D07225
            NIKKAJI: J9.602D
ATOM        18
            1   N5x N    21.5600  -15.4000
            2   C8y C    21.5600  -16.8000
            3   N4x N    22.7724  -17.5000
            4   C8y C    23.9849  -16.8000
            5   N5x N    23.9849  -15.4000
            6   C8y C    22.7724  -14.7000
            7   N2b N    22.7724  -13.3002
            8   N1a N    21.5432  -12.5904
            9   N1c N    20.3476  -17.5000
            10  N1c N    25.2160  -17.5110
            11  C1b C    19.1521  -16.8096
            12  C1b C    20.3475  -18.8998
            13  C1b C    26.4212  -16.8153
            14  C1a C    17.9647  -17.4951
            15  C1a C    19.1519  -19.5902
            16  C1a C    27.6035  -17.4981
            17  C1b C    25.2157  -18.8999
            18  C1a C    26.4281  -19.5999
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11    9  11 1
            12    9  12 1
            13   10  13 1
            14   11  14 1
            15   12  15 1
            16   13  16 1
            17   10  17 1
            18   17  18 1
///
ENTRY       D07226                      Drug
NAME        Fesoterodine (INN)
FORMULA     C26H37NO3
EXACT_MASS  411.2773
MOL_WEIGHT  411.5769
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BD11
            Chemical structure group: DG00483
            Product (DG00483): D08923<JP/US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of overactive bladder
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 286930-03-8
            PubChem: 51091564
            LigandBox: D07226
ATOM        30
            1   C1c C    11.4800  -24.5000
            2   N1c N    12.6700  -25.2000
            3   C1b C    13.8600  -24.5700
            4   C1b C    15.0500  -25.2700
            5   C1c C    16.3800  -24.5700
            6   C8y C    17.5700  -25.2700
            7   C8x C    18.7600  -24.5700
            8   C8y C    20.0200  -25.2700
            9   C1b C    21.2100  -24.6400
            10  C1a C    11.4800  -23.1700
            11  C1c C    12.6700  -26.6700
            12  C1a C    11.4100  -27.3000
            13  C1a C    13.9300  -27.3000
            14  C8y C    17.5700  -26.6700
            15  C8x C    20.0200  -26.6700
            16  C8x C    18.7600  -27.3700
            17  O7a O    16.3800  -27.3000
            18  O1a O    22.4000  -25.3400
            19  C1a C    10.2900  -25.2000
            20  C8y C    16.3800  -23.1700
            21  C8x C    17.6400  -22.4700
            22  C8x C    17.6400  -21.0700
            23  C8x C    16.4500  -20.3700
            24  C8x C    15.1900  -21.0000
            25  C8x C    15.1900  -22.4000
            26  C7a C    16.3877  -28.7000
            27  O6a O    17.5982  -29.3900
            28  C1c C    15.1734  -29.4101
            29  C1a C    13.9655  -28.7214
            30  C1a C    15.1812  -30.8000
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     1  10 1
            10    2  11 1
            11   11  12 1
            12   11  13 1
            13    6  14 2
            14    8  15 1
            15   14  16 1
            16   16  15 2
            17   14  17 1
            18    9  18 1
            19    1  19 1
            20    5  20 1 #Down
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   17  26 1
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   28  30 1
///
ENTRY       D07227                      Drug
NAME        Ornipressin (INN);
            POR 8 Sandoz (TN)
FORMULA     C45H63N13O12S2
EXACT_MASS  1041.4161
MOL_WEIGHT  1042.1916
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      ATC code: H01BA05
EFFICACY    Vasoconstrictor, Arginine vasopressin receptor agonist
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     CAS: 3397-23-7
            PubChem: 51091565
            LigandBox: D07227
            NIKKAJI: J9.858B
ATOM        72
            1   N1y N    19.8125  -21.0028
            2   C1y C    20.2326  -22.2629
            3   C5a C    19.8125  -19.6725
            4   C1x C    18.4824  -21.0028
            5   C5a C    21.3528  -22.8930
            6   C1x C    19.1125  -23.0329
            7   C1y C    20.9326  -19.0424
            8   O5a O    18.6224  -19.0424
            9   C1x C    18.0623  -22.2629
            10  N1b N    22.4729  -22.2629
            11  O5a O    21.3528  -24.2231
            12  N1x N    20.9326  -17.7123
            13  C1x C    22.0528  -19.6725
            14  C1c C    23.6630  -22.8930
            15  C5x C    22.0528  -17.0122
            16  S3x S    23.1729  -19.0424
            17  C5a C    23.6630  -24.2231
            18  C1b C    24.7831  -22.2629
            19  C1y C    22.0528  -15.6820
            20  O5x O    23.1729  -17.7123
            21  S3x S    24.3632  -19.6725
            22  N1b N    24.7831  -24.8532
            23  O5a O    22.4729  -24.8532
            24  C1b C    25.9033  -22.8930
            25  N1x N    20.9326  -15.0520
            26  C1b C    23.1729  -15.0520
            27  C1x C    25.4833  -19.0424
            28  C1b C    25.9033  -24.2231
            29  C1b C    27.0234  -22.2629
            30  C5x C    20.9326  -13.7218
            31  C1y C    26.6035  -19.6725
            32  C1y C    22.9630  -13.0217
            33  O5x O    19.8125  -13.0917
            34  C5x C    27.7935  -19.0424
            35  N1x N    24.7831  -13.7218
            36  C1b C    22.9630  -11.2715
            37  N1x N    28.9137  -19.6725
            38  O5x O    27.7935  -17.7123
            39  C5x C    26.6734  -13.0217
            40  C1b C    21.8429  -10.6414
            41  C1y C    30.0338  -19.0424
            42  C1y C    28.9137  -13.7218
            43  O5x O    26.6734  -11.6916
            44  C5a C    20.6527  -11.2715
            45  C1b C    31.1540  -19.6725
            46  C5x C    30.0338  -17.4322
            47  C1b C    30.1739  -13.0917
            48  N1x N    28.9137  -16.7321
            49  N1a N    19.5325  -10.5714
            50  O5a O    20.6527  -12.6016
            51  C8y C    32.3441  -19.0424
            52  O5x O    31.1540  -16.7321
            53  C8y C    31.3640  -13.6518
            54  C8x C    33.4643  -19.6725
            55  C8x C    32.3441  -17.7123
            56  C8x C    31.3640  -14.9819
            57  C8x C    32.5541  -13.0217
            58  C8x C    34.5845  -19.0424
            59  C8x C    33.4643  -17.0122
            60  C8x C    32.5541  -15.6820
            61  C8x C    33.6743  -13.6518
            62  C8y C    34.5845  -17.7123
            63  C8x C    33.6743  -14.9819
            64  O1a O    35.7746  -17.0122
            65  C5a C    27.0934  -24.9232
            66  N1a N    28.3537  -24.2231
            67  O5a O    27.0934  -26.3234
            68  N1a N    28.2137  -22.8930
            69  N1a N    26.6035  -21.0727
            70  C5a C    24.3784  -15.7421
            71  N1a N    25.5512  -15.0592
            72  O5a O    24.3841  -17.1544
BOND        75
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1 #Up
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   36  40 1
            40   37  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1 #Down
            45   41  46 1
            46   42  47 1 #Up
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   46  52 2
            52   47  53 1
            53   51  54 2
            54   51  55 1
            55   53  56 2
            56   53  57 1
            57   54  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 2
            62   60  63 2
            63   62  64 1
            64    6   9 1
            65   46  48 1
            66   59  62 1
            67   61  63 1
            68   28  65 1
            69   65  66 1
            70   65  67 2
            71   29  68 1
            72   31  69 1 #Up
            73   26  70 1
            74   70  71 1
            75   70  72 2
///
ENTRY       D07228                      Drug
NAME        Demoxytocin (INN)
FORMULA     C43H65N11O12S2
EXACT_MASS  991.4256
MOL_WEIGHT  992.1727
REMARK      ATC code: H01BB01
EFFICACY    Oxytocic, Oxytocin receptor agonist
COMMENT     Oxytocin [CPD:C00746] derivative
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 113-78-0
            PubChem: 51091566
            ChEBI: 135900
            LigandBox: D07228
            NIKKAJI: J193.609C
ATOM        68
            1   C8x C    28.3500  -17.2900
            2   C8y C    28.3500  -18.6900
            3   C8x C    29.5400  -19.3900
            4   C8x C    30.8000  -18.6900
            5   C8y C    30.8000  -17.2900
            6   C8x C    29.5400  -16.5900
            7   O1a O    27.1600  -19.3900
            8   C1b C    31.9900  -16.5900
            9   C1y C    33.7400  -17.2900
            10  C5x C    34.9300  -16.5900
            11  N1x N    33.7400  -18.6900
            12  N1x N    36.1200  -17.2900
            13  O5x O    34.9300  -15.1900
            14  C5x C    32.5500  -19.3900
            15  C1x C    32.5500  -20.7900
            16  O5x O    31.3600  -18.6900
            17  C1x C    33.7400  -21.4900
            18  S3x S    33.7400  -22.8900
            19  S3x S    34.9300  -23.5900
            20  C1x C    36.1200  -22.8900
            21  C1y C    37.3100  -23.5900
            22  N1x N    38.5000  -22.8900
            23  C5a C    37.3100  -24.9900
            24  O5a O    36.1200  -25.6900
            25  N1y N    38.5000  -25.6900
            26  C1y C    38.5000  -27.0900
            27  C1x C    39.8300  -27.5100
            28  C1x C    40.6700  -26.3900
            29  C1x C    39.8300  -25.2700
            30  C5a C    37.3800  -27.9300
            31  N1b N    36.1200  -27.3700
            32  O5a O    37.3800  -29.3300
            33  C5a C    33.7400  -27.3700
            34  C1c C    34.9300  -28.0700
            35  N1b N    32.5500  -28.0700
            36  O5a O    33.7400  -25.9700
            37  C1b C    31.3600  -27.3700
            38  C5a C    30.1700  -28.0700
            39  N1a N    28.9800  -27.3700
            40  O5a O    30.1700  -29.4700
            41  C5x C    38.5000  -21.4900
            42  O5x O    37.3100  -20.7900
            43  C1y C    39.6900  -20.7900
            44  N1x N    39.6900  -19.3900
            45  C5x C    40.8800  -18.6900
            46  O5x O    42.1400  -19.3900
            47  C1y C    40.8800  -17.2900
            48  N1x N    39.6900  -16.5900
            49  C5x C    38.5000  -17.2900
            50  C1y C    37.3100  -16.5900
            51  O5x O    38.5000  -18.6900
            52  C1c C    37.3100  -15.1900
            53  C1b C    38.5000  -14.4900
            54  C1a C    39.6900  -15.1900
            55  C1a C    36.1200  -14.4900
            56  C1b C    40.9500  -21.4900
            57  C1b C    42.0700  -16.5900
            58  C1b C    43.3300  -17.2900
            59  C5a C    44.5200  -16.5200
            60  N1a N    45.7100  -17.2200
            61  O5a O    44.5200  -15.1200
            62  C5a C    40.9500  -22.8900
            63  N1a N    42.1400  -23.5900
            64  O5a O    39.7600  -23.5900
            65  C1b C    34.9300  -29.4700
            66  C1c C    33.7176  -30.1700
            67  C1a C    32.5221  -29.4796
            68  C1a C    33.7175  -31.5698
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     9   8 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1
            32   30  31 1
            33   30  32 2
            34   33  34 1
            35   34  31 1
            36   33  35 1
            37   33  36 2
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   22  41 1
            43   41  42 2
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 2
            48   45  47 1
            49   47  48 1
            50   48  49 1
            51   50  49 1
            52   50  12 1
            53   49  51 2
            54   50  52 1
            55   52  53 1
            56   53  54 1
            57   52  55 1
            58   43  56 1
            59   47  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   59  61 2
            64   56  62 1
            65   62  63 1
            66   62  64 2
            67   34  65 1
            68   65  66 1
            69   66  67 1
            70   66  68 1
///
ENTRY       D07229                      Drug
NAME        Carbetocin (USAN/INN/BAN);
            Duratocin (TN)
FORMULA     C45H69N11O12S
EXACT_MASS  987.4848
MOL_WEIGHT  988.1609
REMARK      Same as: C18365
            ATC code: H01BB03
EFFICACY    Oxytocic, Oxytocin receptor agonist
COMMENT     Oxytocin [CPD:C00746] derivative
            Treatment of Prader-Willi syndrome; Prevention of post-partum hemorrhage due to uterine atony
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 37025-55-1
            PubChem: 51091567
            ChEBI: 59204
            LigandBox: D07229
            NIKKAJI: J268.177C
ATOM        69
            1   C8x C    11.1400  -10.4363
            2   C8y C    11.1400  -11.8368
            3   C8x C    12.3304  -12.5371
            4   C8x C    13.5909  -11.8368
            5   C8y C    13.5909  -10.4363
            6   C8x C    12.3304   -9.7360
            7   O2a O     9.9495  -12.5371
            8   C1b C    14.7813   -9.7360
            9   C1y C    16.5320  -10.4363
            10  C5x C    17.7225   -9.7360
            11  N1x N    16.5320  -11.8368
            12  N1x N    18.9129  -10.4363
            13  O5x O    17.7225   -8.3355
            14  C5x C    15.3415  -12.5371
            15  C1x C    15.3415  -13.9376
            16  O5x O    14.1511  -11.8368
            17  C1x C    16.5320  -14.6379
            18  C1x C    16.5320  -16.0384
            19  S2x S    17.7225  -16.7387
            20  C1x C    18.9129  -16.0384
            21  C1y C    20.1034  -16.7387
            22  N1x N    21.2938  -16.0384
            23  C5a C    20.1034  -18.1392
            24  O5a O    18.9129  -18.8395
            25  N1y N    21.2938  -18.8395
            26  C1y C    21.2938  -20.2400
            27  C1x C    22.6243  -20.6602
            28  C1x C    23.4645  -19.5397
            29  C1x C    22.6243  -18.4193
            30  C5a C    20.1734  -21.0803
            31  N1b N    18.9129  -20.5201
            32  O5a O    20.1734  -22.4809
            33  C5a C    16.5320  -20.5201
            34  C1c C    17.7225  -21.2204
            35  N1b N    15.3415  -21.2204
            36  O5a O    16.5320  -19.1196
            37  C1b C    14.1511  -20.5201
            38  C5a C    12.9606  -21.2204
            39  N1a N    11.7702  -20.5201
            40  O5a O    12.9606  -22.6209
            41  C5x C    21.2938  -14.6379
            42  O5x O    20.1034  -13.9376
            43  C1y C    22.4843  -13.9376
            44  N1x N    22.4843  -12.5371
            45  C5x C    23.6746  -11.8368
            46  O5x O    24.9351  -12.5371
            47  C1y C    23.6746  -10.4363
            48  N1x N    22.4843   -9.7360
            49  C5x C    21.2938  -10.4363
            50  C1y C    20.1034   -9.7360
            51  O5x O    21.2938  -11.8368
            52  C1c C    20.1034   -8.3355
            53  C1b C    21.2938   -7.6352
            54  C1a C    22.4843   -8.3355
            55  C1a C    18.9129   -7.6352
            56  C1b C    24.8651   -9.7360
            57  C1b C    26.1255  -10.4363
            58  C5a C    27.3160   -9.6660
            59  N1a N    28.5064  -10.3663
            60  O5a O    27.3160   -8.2655
            61  C1b C    17.7225  -22.6209
            62  C1c C    16.5320  -23.3211
            63  C1a C    15.3415  -22.6209
            64  C1a C    16.5320  -24.7216
            65  C1a C     8.7309  -11.8467
            66  C1b C    23.6999  -14.6330
            67  C5a C    23.7057  -16.0381
            68  N1a N    24.8980  -16.7202
            69  O5a O    22.4727  -16.7571
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     9   8 1 #Up
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 1 #Down
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1 #Up
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1
            32   30  31 1
            33   30  32 2
            34   33  34 1
            35   34  31 1
            36   33  35 1
            37   33  36 2
            38   35  37 1
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   22  41 1
            43   41  42 2
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 2
            48   45  47 1
            49   47  48 1
            50   48  49 1
            51   50  49 1 #Up
            52   50  12 1
            53   49  51 2
            54   50  52 1
            55   52  53 1
            56   53  54 1
            57   52  55 1 #Up
            58   47  56 1 #Up
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   58  60 2
            63   34  61 1 #Up
            64   61  62 1
            65   62  63 1
            66   62  64 1
            67    7  65 1
            68   43  66 1 #Up
            69   66  67 1
            70   67  68 1
            71   67  69 2
///
ENTRY       D07230                      Drug
NAME        Prednylidene (INN)
FORMULA     C22H28O5
EXACT_MASS  372.1937
MOL_WEIGHT  372.4547
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: H02AB11
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 599-33-7
            PubChem: 51091568
            LigandBox: D07230
            NIKKAJI: J6.795D
ATOM        27
            1   C1z C    28.6300  -17.8500
            2   C1y C    28.6300  -19.2500
            3   C1x C    31.0100  -19.2500
            4   C2y C    31.0100  -17.8500
            5   C1z C    29.8200  -17.1500
            6   C1x C    27.4400  -17.1500
            7   C1y C    26.2500  -17.8500
            8   C1y C    26.2500  -19.2500
            9   C1y C    27.4400  -19.9500
            10  C1z C    25.0600  -19.9500
            11  C2y C    25.0600  -21.2800
            12  C1x C    26.2500  -21.9800
            13  C1x C    27.4400  -21.2800
            14  C2x C    23.8700  -19.2500
            15  C2x C    22.6800  -19.9500
            16  C5x C    22.6800  -21.2800
            17  C2x C    23.8700  -21.9800
            18  C5a C    29.8200  -15.8200
            19  C1b C    30.7300  -14.8400
            20  O1a O    32.0600  -15.1900
            21  O1a O    31.0100  -16.5200
            22  C1a C    28.6300  -16.5200
            23  O1a O    25.0600  -17.1500
            24  C1a C    25.0600  -18.5500
            25  O5x O    21.4900  -21.9800
            26  O5a O    28.4900  -15.2600
            27  C2a C    32.3114  -17.3338
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    5  18 1 #Up
            22   18  19 1
            23   19  20 1
            24    5  21 1 #Down
            25    1  22 1 #Up
            26    7  23 1 #Up
            27   10  24 1 #Up
            28   16  25 2
            29   18  26 2
            30    4  27 2
///
ENTRY       D07231                      Drug
NAME        Methylthiouracil (INN);
            Thimecil (TN)
FORMULA     C5H6N2OS
EXACT_MASS  142.0201
MOL_WEIGHT  142.1789
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      Same as: C19265
            ATC code: H03BA01
EFFICACY    Antithyroid, Thyroid hormone synthesis inhibitor
TARGET      TPO [HSA:7173] [KO:K00431]
INTERACTION  
DBLINKS     CAS: 56-04-2
            PubChem: 51091569
            ChEBI: 82346
            LigandBox: D07231
            NIKKAJI: J4.566G
ATOM        9
            1   C8y C    28.0700  -19.8100
            2   N4x N    28.0700  -18.4100
            3   C8y C    26.8800  -17.7100
            4   C8x C    25.6900  -18.4100
            5   C8y C    25.6900  -19.8100
            6   N4x N    26.8800  -20.5100
            7   S0  S    29.3300  -20.5100
            8   O5x O    26.8800  -16.3100
            9   C1a C    24.4300  -20.5100
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     3   8 2
            9     5   9 1
///
ENTRY       D07232                      Drug
NAME        Potassium perchlorate (USP);
            Perchloracap (TN)
FORMULA     O4Cl. K
EXACT_MASS  137.9122
MOL_WEIGHT  138.5489
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      ATC code: H03BC01
EFFICACY    Antithyroid
INTERACTION  
DBLINKS     CAS: 7778-74-7
            PubChem: 51091570
            NIKKAJI: J43.938J
ATOM        6
            1   X   Cl   18.8300  -15.8900
            2   O0  O    18.8300  -14.4900
            3   O0  O    17.4300  -15.8900
            4   O0  O    18.8300  -17.2900
            5   O1a O    20.2300  -15.8900 #-
            6   Z   K    23.5200  -15.8900 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 2
            4     1   5 1
///
ENTRY       D07233            Mixture   Drug
NAME        Penimepicycline (INN)
FORMULA     C29H38N4O9. C16H18N2O5S
EXACT_MASS  936.3575
MOL_WEIGHT  937.0229
COMPONENT   Pipacycline, Penicillin V [DR:D05411]
REMARK      ATC code: J01AA10
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
INTERACTION  
DBLINKS     CAS: 4599-60-4
            PubChem: 51091571
            ChEBI: 75258
            LigandBox: D07233
            NIKKAJI: J300.532A
ATOM        66
            1   C8x C     8.9090  -18.1079
            2   C8x C     8.9090  -19.5106
            3   C8y C    10.1715  -20.2120
            4   C8y C    11.3639  -19.5106
            5   C8y C    11.3639  -18.1079
            6   C8x C    10.1715  -17.4065
            7   C5x C    12.5562  -20.2120
            8   C2y C    13.8187  -19.5106
            9   C1y C    13.8187  -18.1079
            10  C1z C    12.5562  -17.4065
            11  C2y C    15.0110  -20.2120
            12  C1z C    16.2034  -19.5106
            13  C1y C    16.2034  -18.1079
            14  C1x C    15.0110  -17.4065
            15  C5x C    17.4659  -20.2120
            16  C2y C    18.6582  -19.5106
            17  C2y C    18.6582  -18.1079
            18  C1y C    17.4659  -17.4065
            19  O1a O    10.1715  -21.6148
            20  O1a O    15.0110  -21.6148
            21  O5x O    12.5562  -21.6148
            22  O5x O    17.4659  -21.6148
            23  C5a C    19.8506  -20.2120
            24  N1b N    21.1131  -19.5106
            25  O1a O    19.8506  -17.4065
            26  O5a O    19.8506  -21.6148
            27  C1b C    22.3054  -20.2120
            28  N1y N    23.4977  -19.5808
            29  C1x C    24.6901  -20.2120
            30  C1x C    25.8824  -19.5106
            31  N1y N    25.8824  -18.1079
            32  C1x C    24.6901  -17.4065
            33  C1x C    23.4977  -18.1079
            34  C1b C    27.1449  -17.4065
            35  C1b C    28.3373  -18.1079
            36  O1a O    29.5296  -17.4065
            37  N1c N    17.4659  -16.0037
            38  C1a C    16.2034  -15.3024
            39  C1a C    18.6582  -15.3024
            40  O1a O    16.2034  -20.9134
            41  C1a C    12.5562  -16.0037
            42  O1a O    11.3639  -16.7051
            43  C1y C    40.2607  -17.6871
            44  C5x C    40.2607  -19.0898
            45  N1y N    41.6635  -19.0898
            46  C1y C    41.6635  -17.6871
            47  C1y C    42.9961  -19.5106
            48  C1z C    43.8378  -18.3884
            49  S2x S    42.9961  -17.2662
            50  C1a C    44.8197  -19.3704
            51  C1a C    44.8197  -17.4065
            52  C6a C    43.4871  -20.8433
            53  O6a O    44.8898  -20.8433
            54  O6a O    42.6454  -21.9655
            55  N1b N    39.0684  -16.9857
            56  C5a C    37.8760  -17.6871
            57  O5x O    39.0684  -19.7912
            58  O5a O    37.8760  -19.0898
            59  C1b C    36.6837  -16.9857
            60  O2a O    35.4913  -17.6871
            61  C8y C    34.2289  -16.9857
            62  C8x C    34.2289  -15.5829
            63  C8x C    33.0365  -14.8815
            64  C8x C    31.8442  -15.5829
            65  C8x C    31.8442  -16.9857
            66  C8x C    33.0365  -17.6871
BOND        72
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   11  20 1
            24    7  21 2
            25   15  22 2
            26   16  23 1
            27   23  24 1
            28   17  25 1
            29   23  26 2
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   34  35 1
            40   35  36 1
            41   18  37 1 #Down
            42   37  38 1
            43   37  39 1
            44   12  40 1 #Down
            45   10  41 1 #Down
            46   10  42 1 #Up
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   43  46 1
            51   45  47 1
            52   47  48 1
            53   48  49 1
            54   46  49 1
            55   48  50 1
            56   48  51 1
            57   47  52 1 #Down
            58   52  53 1
            59   52  54 2
            60   43  55 1 #Up
            61   55  56 1
            62   44  57 2
            63   56  58 2
            64   56  59 1
            65   59  60 1
            66   60  61 1
            67   61  62 2
            68   62  63 1
            69   63  64 2
            70   64  65 1
            71   65  66 2
            72   61  66 1
///
ENTRY       D07234                      Drug
NAME        Metampicillin (INN)
FORMULA     C17H19N3O4S
EXACT_MASS  361.1096
MOL_WEIGHT  361.4155
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA14
            Chemical structure group: DG00528
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 6489-97-0
            PubChem: 51091572
            ChEBI: 52060
            LigandBox: D07234
            NIKKAJI: J9.598B
ATOM        25
            1   C8x C    12.5929  -15.5200
            2   C8x C    12.5929  -16.9184
            3   C8x C    13.8040  -17.6176
            4   C8x C    15.0151  -16.9184
            5   C8y C    15.0151  -15.5200
            6   C8x C    13.8040  -14.8207
            7   C1c C    16.2512  -14.8207
            8   C5a C    17.4623  -15.5200
            9   N1b N    18.6733  -14.8207
            10  C1y C    19.9544  -15.5200
            11  C5x C    19.9325  -16.9184
            12  N1y N    21.2555  -16.9396
            13  C1y C    21.2766  -15.5466
            14  C1y C    22.5738  -17.3902
            15  C1z C    23.4098  -16.2757
            16  S2x S    22.6081  -15.1363
            17  C1a C    24.6208  -15.5765
            18  C1a C    24.3533  -17.3399
            19  C6a C    22.9919  -18.7478
            20  O6a O    24.3708  -19.0632
            21  O6a O    22.2927  -19.9588
            22  O5x O    18.8597  -17.8908
            23  O5a O    17.4623  -16.9182
            24  N2b N    16.2573  -13.4227
            25  C2a C    17.2402  -12.3912
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10   10   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   13  16 1
            19   15  17 1
            20   15  18 1
            21   14  19 1 #Down
            22   19  20 1
            23   19  21 2
            24   11  22 2
            25    8  23 2
            26    7  24 1 #Up
            27   24  25 2
///
ENTRY       D07235                      Drug
NAME        Azidocillin (INN)
FORMULA     C16H17N5O4S
EXACT_MASS  375.1001
MOL_WEIGHT  375.4023
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE04
            Chemical structure group: DG00537
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 17243-38-8
            PubChem: 51091573
            LigandBox: D07235
            NIKKAJI: J9.086G
ATOM        26
            1   C8x C    20.8927  -18.7256
            2   C8x C    20.8927  -20.1285
            3   C8x C    22.1076  -20.8300
            4   C8x C    23.3226  -20.1285
            5   C8y C    23.3226  -18.7256
            6   C8x C    22.1076  -18.0242
            7   C1c C    24.5627  -18.0242
            8   C5a C    25.7777  -18.7256
            9   N1b N    26.9926  -18.0242
            10  C1y C    28.2075  -18.7265
            11  C5x C    28.2382  -20.1284
            12  N1y N    29.5653  -20.1669
            13  C1y C    29.5339  -18.7698
            14  C1y C    30.8822  -20.6353
            15  C1z C    31.7345  -19.5276
            16  S2x S    30.9444  -18.3747
            17  N2b N    24.5539  -16.5961
            18  C1a C    32.9494  -18.8261
            19  C1a C    32.6566  -20.5803
            20  C6a C    31.2718  -21.9585
            21  O6a O    32.6361  -22.2885
            22  O5a O    25.7777  -20.1283
            23  O5x O    27.1594  -21.0828
            24  O6a O    30.3086  -22.9701
            25  N0  N    23.3468  -15.9089
            26  N3a N    21.9800  -15.8993
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10   10   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   13  16 1
            19    7  17 1 #Up
            20   15  18 1
            21   15  19 1
            22   14  20 1 #Down
            23   20  21 1
            24    8  22 2
            25   11  23 2
            26   20  24 2
            27   17  25 2
            28   25  26 3
///
ENTRY       D07236                      Drug
NAME        Clometocillin (INN)
FORMULA     C17H18Cl2N2O5S
EXACT_MASS  432.0313
MOL_WEIGHT  433.3062
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE07
            Chemical structure group: DG00539
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 1926-49-4
            PubChem: 51091574
            ChEBI: 131732
            LigandBox: D07236
            NIKKAJI: J7.818B
ATOM        27
            1   C1y C    28.7000  -17.6400
            2   C1y C    30.1000  -17.6400
            3   N1y N    30.1000  -19.0400
            4   C5x C    28.7000  -19.0400
            5   S2x S    31.3600  -17.2200
            6   C1z C    32.2000  -18.3400
            7   C1y C    31.4300  -19.4600
            8   C6a C    31.8500  -20.7900
            9   C8y C    21.3500  -19.0400
            10  C8y C    21.3500  -17.6400
            11  C8x C    22.6100  -16.9400
            12  C8y C    23.8000  -17.6400
            13  C8x C    23.8000  -19.0400
            14  C8x C    22.6100  -19.7400
            15  C1c C    25.0600  -16.9400
            16  C5a C    26.2500  -17.6400
            17  N1b N    27.5100  -16.9400
            18  C1a C    33.6000  -18.6900
            19  C1a C    33.0400  -17.1500
            20  O6a O    33.1800  -21.0700
            21  O6a O    30.9400  -21.9100
            22  X   Cl   20.1600  -19.7400
            23  X   Cl   20.1600  -16.9400
            24  O2a O    25.0600  -15.5400
            25  C1a C    26.2500  -14.9100
            26  O5a O    26.2500  -19.0400
            27  O5x O    27.7200  -20.0900
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1
            6     5   6 1
            7     6   7 1
            8     3   7 1
            9     7   8 1 #Down
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19    1  17 1 #Up
            20    6  18 1
            21    6  19 1
            22    8  20 1
            23    8  21 2
            24    9  22 1
            25   10  23 1
            26   15  24 1
            27   24  25 1
            28   16  26 2
            29    4  27 2
///
ENTRY       D07237                      Drug
NAME        Cefazedone (INN)
FORMULA     C18H15Cl2N5O5S3
EXACT_MASS  546.9612
MOL_WEIGHT  548.4432
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB06
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 56187-47-4
            PubChem: 51091575
            ChEBI: 131731
            LigandBox: D07237
            NIKKAJI: J11.127I
ATOM        33
            1   C1y C    24.4300  -19.8100
            2   C1y C    25.7600  -19.8100
            3   N1y N    25.7600  -21.1400
            4   C5x C    24.4300  -21.1400
            5   S2x S    27.0200  -19.1100
            6   C1x C    28.2100  -19.8100
            7   C2y C    28.2100  -21.2100
            8   C2y C    26.9500  -21.9100
            9   C1b C    29.4000  -21.9800
            10  S2a S    30.5900  -21.2800
            11  C8y C    31.7800  -21.9800
            12  O5x O    23.3800  -22.1900
            13  C8y C    17.0800  -21.2100
            14  C8y C    17.0800  -19.8100
            15  C8x C    18.3400  -19.1100
            16  N4y N    19.5300  -19.8100
            17  C8x C    19.5300  -21.2100
            18  C8y C    18.3400  -21.9100
            19  C1b C    20.7900  -19.1100
            20  C5a C    21.9800  -19.8100
            21  N1b N    23.1700  -19.1100
            22  X   Cl   18.3400  -23.3100
            23  X   Cl   15.8900  -19.1100
            24  O5x O    15.8900  -21.9100
            25  O5a O    21.9800  -21.2100
            26  C6a C    26.9500  -23.3100
            27  O6a O    28.1400  -24.0100
            28  O6a O    25.7600  -23.9400
            29  N5x N    32.2073  -23.3132
            30  N5x N    33.6073  -23.3189
            31  C8y C    34.0452  -21.9891
            32  S2x S    32.9159  -21.1617
            33  C1a C    35.4198  -21.9593
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 2
            9     3   8 1
            10    7   9 1
            11    9  10 1
            12   10  11 1
            13    4  12 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   14  23 1
            25   13  24 2
            26   20  25 2
            27    1  21 1 #Up
            28    8  26 1
            29   26  27 1
            30   26  28 2
            31   11  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   11  32 1
            36   31  33 1
///
ENTRY       D07238                      Drug
NAME        Brodimoprim (INN)
FORMULA     C13H15BrN4O2
EXACT_MASS  338.0378
MOL_WEIGHT  339.1878
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
REMARK      ATC code: J01EA02
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION  
DBLINKS     CAS: 56518-41-3
            PubChem: 51091576
            ChEBI: 131726
            LigandBox: D07238
            NIKKAJI: J12.610A
ATOM        20
            1   N5x N    31.1500  -19.4600
            2   C8y C    31.1500  -18.0600
            3   N5x N    29.9600  -17.3600
            4   C8x C    28.7700  -18.0600
            5   C8y C    28.7700  -19.4600
            6   C8y C    29.9600  -20.1600
            7   C1b C    27.5100  -20.1600
            8   C8y C    26.3200  -19.4600
            9   C8x C    26.3200  -18.0600
            10  C8y C    25.0600  -17.3600
            11  C8y C    23.8700  -18.0600
            12  C8y C    23.8700  -19.4600
            13  C8x C    25.0600  -20.1600
            14  N1a N    29.9600  -21.5600
            15  N1a N    32.3400  -17.3600
            16  O2a O    22.6800  -20.1600
            17  X   Br   22.6800  -17.3600
            18  O2a O    25.0600  -15.9600
            19  C1a C    21.4900  -19.4600
            20  C1a C    26.2724  -15.2600
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    2  15 1
            17   12  16 1
            18   11  17 1
            19   10  18 1
            20   16  19 1
            21   18  20 1
///
ENTRY       D07239                      Drug
NAME        Sulfathiourea (INN);
            Sulphathiourea
FORMULA     C7H9N3O2S2
EXACT_MASS  231.0136
MOL_WEIGHT  231.2953
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: J01EB08
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 515-49-1
            PubChem: 51091577
            ChEBI: 131723
            LigandBox: D07239
            NIKKAJI: J830C
ATOM        14
            1   C8x C    11.4800  -17.0100
            2   C8y C    11.4800  -18.4100
            3   C8x C    12.6924  -19.1100
            4   C8x C    13.9049  -18.4100
            5   C8y C    13.9049  -17.0100
            6   C8x C    12.6924  -16.3100
            7   S4a S    15.1424  -16.3100
            8   N1b N    16.3549  -17.0100
            9   C2c C    17.5673  -16.3100
            10  N1a N    18.7797  -17.0100
            11  N1a N    10.2676  -19.1100
            12  S0  S    17.5673  -14.9100
            13  O3c O    14.4424  -15.0976
            14  O3c O    16.1210  -15.3312
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12    9  12 2
            13    7  13 2
            14    7  14 2
///
ENTRY       D07240                      Drug
NAME        Sulfaperin (INN)
FORMULA     C11H12N4O2S
EXACT_MASS  264.0681
MOL_WEIGHT  264.3036
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED06
EFFICACY    Antibacterial
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 599-88-2
            PubChem: 51091578
            ChEBI: 131722
            LigandBox: D07240
            NIKKAJI: J9.442K
ATOM        18
            1   C8x C    12.8100  -17.2200
            2   C8y C    12.8100  -18.6200
            3   C8x C    14.0224  -19.3200
            4   C8x C    15.2349  -18.6200
            5   C8y C    15.2349  -17.2200
            6   C8x C    14.0224  -16.5200
            7   S4a S    16.4724  -16.5200
            8   N1b N    17.6849  -17.2200
            9   C8y C    18.8973  -16.5200
            10  N1a N    11.5976  -19.3200
            11  N5x N    20.1118  -17.2212
            12  C8x C    21.3242  -16.5212
            13  C8y C    21.3242  -15.1212
            14  C8x C    20.1097  -14.4200
            15  N5x N    18.8973  -15.1200
            16  C1a C    22.5563  -14.4096
            17  O3c O    15.4825  -15.5301
            18  O3c O    17.3162  -15.4201
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    2  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   13  16 1
            18    7  17 2
            19    7  18 2
///
ENTRY       D07241                      Drug
NAME        Sulfamazone (INN)
FORMULA     C23H24N6O7S2
EXACT_MASS  560.1148
MOL_WEIGHT  560.6027
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED09
EFFICACY    Antibacterial, Antipyretic
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 65761-24-2
            PubChem: 51091579
            ChEBI: 131721
            LigandBox: D07241
            NIKKAJI: J20.455B
ATOM        38
            1   C8y C    24.5000  -18.7600
            2   S4a S    25.6900  -18.0600
            3   C8x C    24.5000  -20.1600
            4   C8x C    23.3100  -18.0600
            5   N1b N    26.8800  -18.7600
            6   O1d O    26.6700  -17.0800
            7   O1d O    24.7100  -17.0800
            8   C8x C    23.3100  -20.9300
            9   C8x C    22.1200  -18.7600
            10  C8y C    28.1400  -18.0600
            11  C8y C    22.1200  -20.1600
            12  N1b N    20.8600  -20.9300
            13  C8x C    29.3300  -18.7600
            14  C8x C    30.5200  -18.0600
            15  C8y C    30.5200  -16.6600
            16  N5x N    29.2600  -15.9600
            17  N5x N    28.1400  -16.6600
            18  O2a O    31.7800  -15.9600
            19  C1a C    32.9700  -16.6600
            20  C1c C    19.6305  -20.2605
            21  C8y C    18.4279  -20.9957
            22  C8y C    17.2871  -20.1639
            23  N4y N    16.1392  -20.9911
            24  N4y N    16.5711  -22.3384
            25  C8y C    17.9859  -22.3439
            26  C1a C    18.7999  -23.4719
            27  C1a C    15.7545  -23.4533
            28  C8y C    14.8399  -20.5632
            29  C8x C    14.8156  -19.1802
            30  C8x C    13.5895  -18.5044
            31  C8x C    12.3912  -19.2282
            32  C8x C    12.4186  -20.6115
            33  C8x C    13.6446  -21.2874
            34  O5x O    17.2910  -18.7600
            35  S4a S    19.5953  -18.8300
            36  O1d O    18.3697  -18.1620
            37  O1d O    20.7936  -18.0984
            38  O1d O    20.8282  -19.5020
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12    9  11 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
            20   18  19 1
            21   12  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   21  25 2
            28   25  26 1
            29   24  27 1
            30   23  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   28  33 2
            37   22  34 2
            38   20  35 1
            39   35  36 2
            40   35  37 1
            41   35  38 2
///
ENTRY       D07242                      Drug
NAME        Flurithromycin (INN)
FORMULA     C37H66FNO13
EXACT_MASS  751.4518
MOL_WEIGHT  751.9172
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
REMARK      ATC code: J01FA14
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 82664-20-8
            PubChem: 51091580
            ChEBI: 131719
            LigandBox: D07242
            NIKKAJI: J23.282C
ATOM        52
            1   C1y C    26.1800  -21.1400
            2   C1z C    26.1800  -19.8100
            3   C1y C    24.9900  -21.8400
            4   O2a O    28.1400  -21.8400
            5   C1x C    24.9900  -19.1100
            6   O1a O    27.2300  -18.8300
            7   C1a C    27.4400  -20.2300
            8   C1y C    24.9900  -23.1700
            9   C1a C    24.0100  -20.7900
            10  C1y C    29.7500  -21.1400
            11  C1z C    24.9900  -17.7100
            12  O2a O    25.7600  -24.5700
            13  C1y C    23.8000  -23.8700
            14  C1y C    30.9400  -21.8400
            15  O2x O    29.7500  -19.8100
            16  C5x C    23.8000  -17.0800
            17  C1y C    27.2300  -24.9900
            18  C7x C    22.6100  -23.1700
            19  C1a C    23.8000  -25.2700
            20  C1y C    32.0600  -21.2100
            21  O1a O    30.8700  -23.2400
            22  C1y C    30.9400  -19.1100
            23  C1y C    22.6100  -17.7100
            24  O5x O    23.8000  -15.6800
            25  C1x C    27.2300  -26.3200
            26  O2x O    28.4200  -24.2900
            27  O7x O    22.6100  -21.8400
            28  O6a O    21.5600  -24.1500
            29  C1x C    32.1300  -19.8100
            30  N1c N    33.2500  -21.9100
            31  C1a C    30.9400  -17.7800
            32  C1y C    22.6100  -19.1100
            33  C1a C    21.4900  -17.0800
            34  C1z C    28.4200  -27.0200
            35  C1y C    29.6100  -24.9900
            36  C1y C    21.4900  -21.1400
            37  C1z C    21.4900  -19.8100
            38  O1a O    23.8000  -19.8100
            39  C1y C    29.6100  -26.3200
            40  O2a O    28.4200  -28.3500
            41  C1a C    29.8900  -28.0000
            42  C1a C    30.8000  -24.2900
            43  C1b C    20.3000  -21.8400
            44  C1a C    20.2300  -20.3700
            45  O1a O    20.2300  -19.1100
            46  O1a O    30.8000  -27.0200
            47  C1a C    29.5400  -29.3300
            48  C1a C    34.5100  -21.1400
            49  C1a C    33.3200  -23.2400
            50  X   F    26.1959  -18.4212
            51  C1a C    25.7051  -16.5064
            52  C1a C    20.2744  -23.2398
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   17  12 1 #Down
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   14  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   17  26 1
            26   18  27 1
            27   18  28 2
            28   20  29 1
            29   20  30 1 #Down
            30   22  31 1 #Down
            31   23  32 1
            32   23  33 1 #Up
            33   25  34 1
            34   26  35 1
            35   27  36 1
            36   32  37 1
            37   32  38 1 #Up
            38   34  39 1
            39   34  40 1 #Down
            40   34  41 1
            41   35  42 1 #Up
            42   36  43 1 #Down
            43   37  44 1 #Down
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   22  29 1
            48   35  39 1
            49   36  37 1
            50   30  48 1
            51   30  49 1
            52   11  50 1 #Up
            53   11  51 1 #Down
            54   43  52 1
///
ENTRY       D07243                      Drug
NAME        Nifurtoinol (INN);
            Urfadyn (TN)
FORMULA     C9H8N4O6
EXACT_MASS  268.0444
MOL_WEIGHT  268.183
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
              DG01552  Hydantoin type nitrofuran
REMARK      ATC code: J01XE02
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 1088-92-2
            PubChem: 51091581
            ChEBI: 88255
            LigandBox: D07243
            NIKKAJI: J7.253B
ATOM        19
            1   N1y N    22.7500  -16.3100
            2   C5x C    22.3300  -14.9800
            3   C1x C    21.0000  -14.9800
            4   N1y N    20.5800  -16.3100
            5   C5x C    21.6300  -17.1500
            6   O5x O    21.6300  -18.5500
            7   O5x O    23.1000  -13.8600
            8   N2b N    19.3900  -17.0100
            9   C2b C    18.2000  -16.3100
            10  C8y C    16.9400  -17.0100
            11  O2x O    15.8200  -16.1700
            12  C8y C    14.7000  -17.0100
            13  C8x C    15.1200  -18.3400
            14  C8x C    16.5200  -18.3400
            15  N2b N    13.5800  -16.3100 #+
            16  O3a O    12.1100  -17.2900 #-
            17  O3a O    13.5800  -14.9100
            18  C1b C    23.9400  -17.0100
            19  O1a O    25.1300  -16.3100
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
            8     8   9 2
            9     8   4 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   18   1 1
            20   18  19 1
///
ENTRY       D07244                      Drug
NAME        Clofoctol (INN);
            Octofene (TN)
FORMULA     C21H26Cl2O
EXACT_MASS  364.1361
MOL_WEIGHT  365.3365
REMARK      ATC code: J01XX03
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 37693-01-9
            PubChem: 51091582
            LigandBox: D07244
            NIKKAJI: J19.423I
ATOM        24
            1   C8x C    19.9495  -16.5801
            2   C8x C    19.9495  -17.9613
            3   C8y C    21.1456  -18.6519
            4   C8x C    22.3419  -17.9613
            5   C8y C    22.3419  -16.5801
            6   C8y C    21.1456  -15.8895
            7   C1b C    23.5564  -15.8787
            8   C8y C    24.7455  -16.5650
            9   C8x C    24.7458  -17.9609
            10  C8x C    25.9422  -18.6512
            11  C8y C    27.1382  -17.9602
            12  C8x C    27.1377  -16.5642
            13  C8y C    25.9414  -15.8740
            14  X   Cl   25.9412  -14.5084
            15  O1a O    21.1456  -14.5085
            16  X   Cl   28.3302  -18.6480
            17  C1d C    21.1456  -20.0329
            18  C1a C    19.9329  -20.7333
            19  C1b C    22.3252  -20.7141
            20  C1a C    21.1456  -21.4141
            21  C1d C    23.5750  -20.2129
            22  C1a C    24.8307  -19.8307
            23  C1a C    23.1173  -18.9122
            24  C1a C    24.0467  -21.5534
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16    6  15 1
            17   11  16 1
            18    3  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
///
ENTRY       D07245                      Drug
NAME        Nitroxoline (INN);
            Nitroxoline (TN)
FORMULA     C9H6N2O3
EXACT_MASS  190.0378
MOL_WEIGHT  190.1555
REMARK      ATC code: J01XX07
EFFICACY    Antibacterial, Antiseptic (urinary tract)
INTERACTION  
DBLINKS     CAS: 4008-48-4
            PubChem: 51091583
            ChEBI: 67121
            PDB-CCD: HNQ
            LigandBox: D07245
            NIKKAJI: J3.716H
ATOM        14
            1   C8x C    29.3300  -17.1500
            2   C8x C    29.3300  -18.5500
            3   C8x C    28.1400  -19.2500
            4   C8y C    26.9500  -18.5500
            5   C8y C    26.9500  -17.1500
            6   N5x N    28.1400  -16.4500
            7   C8y C    25.7600  -19.2500
            8   C8x C    24.5700  -18.5500
            9   C8x C    24.5700  -17.1500
            10  C8y C    25.7600  -16.4500
            11  O1a O    25.7600  -15.0500
            12  N2b N    25.7600  -20.5800 #+
            13  O3a O    24.5476  -21.2800
            14  O3a O    26.9724  -21.2800 #-
BOND        15
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14   12  13 2
            15   12  14 1
///
ENTRY       D07246                      Drug
NAME        Tiocarlide (INN)
FORMULA     C23H32N2O2S
EXACT_MASS  400.2184
MOL_WEIGHT  400.5774
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01788  Thiocarbamide derivative
REMARK      ATC code: J04AD02
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Thiocarbamide derivative
INTERACTION  
DBLINKS     CAS: 910-86-1
            PubChem: 51091584
            LigandBox: D07246
            NIKKAJI: J9.470F
ATOM        28
            1   C8y C    12.8100  -16.3800
            2   C8x C    12.8100  -17.7800
            3   C8x C    14.0224  -18.4800
            4   C8y C    15.2349  -17.7800
            5   C8x C    15.2349  -16.3800
            6   C8x C    14.0224  -15.6800
            7   N1b N    16.4724  -18.4800
            8   C2c C    17.6849  -17.7800
            9   N1b N    18.8973  -18.4800
            10  C8y C    20.1097  -17.7800
            11  C8x C    21.3073  -18.4715
            12  C8x C    22.5198  -17.7716
            13  C8y C    22.5199  -16.3716
            14  C8x C    21.3224  -15.6801
            15  C8x C    20.1099  -16.3800
            16  O2a O    23.7524  -15.6800
            17  C1b C    24.9649  -16.3800
            18  C1b C    26.1773  -15.6800
            19  C1c C    27.3897  -16.3800
            20  O2a O    11.5976  -15.6800
            21  C1b C    10.3851  -16.3800
            22  C1b C     9.1727  -15.6800
            23  C1c C     7.9603  -16.3800
            24  C1a C     6.7627  -15.6885
            25  C1a C     7.9602  -17.7799
            26  C1a C    28.5873  -15.6885
            27  C1a C    27.3898  -17.7799
            28  S0  S    17.6849  -16.3802
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    1  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   19  26 1
            28   19  27 1
            29    8  28 2
///
ENTRY       D07247                      Drug
NAME        Terizidone (INN);
            Terivalidin (TN)
FORMULA     C14H14N4O4
EXACT_MASS  302.1015
MOL_WEIGHT  302.2854
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      ATC code: J04AK03
EFFICACY    Antibacterial (tuberculostatic)
INTERACTION  
DBLINKS     CAS: 25683-71-0
            PubChem: 51091585
            LigandBox: D07247
            NIKKAJI: J20.143J
ATOM        22
            1   C8x C    18.8300  -22.5400
            2   C8y C    18.8300  -23.9400
            3   C8x C    20.0424  -24.6400
            4   C8x C    21.2549  -23.9400
            5   C8y C    21.2549  -22.5400
            6   C8x C    20.0424  -21.8400
            7   C2b C    17.6176  -24.6400
            8   N2b N    16.4221  -23.9496
            9   C1y C    15.2347  -24.6351
            10  C5x C    14.1313  -23.8117
            11  N1x N    13.0118  -24.6099
            12  O2x O    13.4250  -25.9212
            13  C1x C    14.7999  -25.9335
            14  C2b C    22.4860  -21.8290
            15  N2b N    23.6912  -22.5247
            16  C1y C    24.8735  -21.8419
            17  C5x C    25.9869  -22.6570
            18  N1x N    27.1018  -21.8476
            19  O2x O    26.6766  -20.5372
            20  C1x C    25.2989  -20.5366
            21  O5x O    14.1466  -22.4000
            22  O5x O    25.9843  -24.0799
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    5  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   10  21 2
            24   17  22 2
///
ENTRY       D07248                      Drug
NAME        Morinamide (INN)
FORMULA     C10H14N4O2
EXACT_MASS  222.1117
MOL_WEIGHT  222.2438
CLASS       Antibacterial
             DG01966  Antitubercular
              DG02009  Pyrazinamide derivative
REMARK      ATC code: J04AK04
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Pyrazinamide derivative
INTERACTION  
DBLINKS     CAS: 952-54-5
            PubChem: 51091586
            LigandBox: D07248
            NIKKAJI: J8.649E
ATOM        16
            1   C8x C    22.0378  -18.3954
            2   C8x C    22.0378  -19.7942
            3   N5x N    23.2491  -20.4935
            4   C8x C    24.4605  -19.7942
            5   C8y C    24.4605  -18.3954
            6   N5x N    23.2491  -17.6961
            7   C5a C    25.6969  -17.6961
            8   N1b N    26.9083  -18.3954
            9   C1b C    28.1197  -17.6961
            10  N1y N    29.3310  -18.3954
            11  C1x C    29.3310  -19.7941
            12  C1x C    30.5424  -20.4934
            13  O2x O    31.7537  -19.7941
            14  C1x C    31.7537  -18.3954
            15  C1x C    30.5424  -17.6961
            16  O5a O    25.7031  -16.2976
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
///
ENTRY       D07249                      Drug
NAME        Brivudine (INN);
            Zostex (TN)
  ABBR      BVDU
FORMULA     C11H13BrN2O5
EXACT_MASS  332.0008
MOL_WEIGHT  333.1353
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: J05AB15
EFFICACY    Antiviral, DNA polymerase inhibitor
TARGET      HSV1 DNA polymerase [KO:K18964]
DBLINKS     CAS: 69304-47-8
            PubChem: 51091587
            PDB-CCD: BVD
            LigandBox: D07249
            NIKKAJI: J59.517I
ATOM        19
            1   C1y C    18.3598  -17.8020
            2   N4y N    19.6949  -17.3769
            3   O2x O    17.2390  -16.8913
            4   C1x C    17.9395  -19.0630
            5   C8y C    20.8963  -17.9831
            6   C8x C    19.6804  -15.9482
            7   C1y C    16.1181  -17.7320
            8   C1y C    16.5384  -19.0630
            9   N4x N    22.1122  -17.2976
            10  O5x O    20.9093  -19.3974
            11  C8y C    20.8819  -15.1941
            12  C1b C    14.7871  -17.3117
            13  C8y C    22.0978  -15.8688
            14  C2b C    20.8689  -13.7798
            15  O1a O    13.7363  -18.2924
            16  O5x O    23.2307  -15.1292
            17  C2b C    22.0148  -13.0943
            18  X   Br   22.0033  -11.6944
            19  O1a O    15.6978  -20.1839
BOND        20
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 2
            8     7  12 1 #Up
            9     9  13 1
            10   11  14 1
            11   12  15 1
            12   13  16 2
            13    7   8 1
            14   11  13 1
            15   14  17 2
            16    1   2 1 #Up
            17   17  18 1
            18    1   3 1
            19    1   4 1
            20    8  19 1 #Down
///
ENTRY       D07250                      Drug
NAME        Moroxydine (INN)
FORMULA     C6H13N5O
EXACT_MASS  171.112
MOL_WEIGHT  171.2003
REMARK      ATC code: J05AX01
EFFICACY    Antiviral
COMMENT     Biguanide
DBLINKS     CAS: 3731-59-7
            PubChem: 51091588
            LigandBox: D07250
            NIKKAJI: J9.583D
ATOM        12
            1   C1x C    13.5100  -16.9400
            2   O2x O    13.5100  -18.3400
            3   C1x C    14.7224  -19.0400
            4   C1x C    15.9349  -18.3400
            5   N1y N    15.9349  -16.9400
            6   C1x C    14.7224  -16.2400
            7   C2c C    17.1724  -16.2400
            8   N1b N    18.3849  -16.9400
            9   C2c C    19.5973  -16.2400
            10  N1a N    20.8097  -16.9400
            11  N2a N    17.1786  -14.8403
            12  N2a N    19.5973  -14.8400
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12    9  12 2
///
ENTRY       D07251                      Drug
NAME        Nifurzide (INN);
            Ricridene (TN)
FORMULA     C12H8N4O6S
EXACT_MASS  336.0165
MOL_WEIGHT  336.2801
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
REMARK      ATC code: A07AX04
EFFICACY    Antidiarrheal, Anti-infective
COMMENT     Nitrofuran derivative
DBLINKS     CAS: 39978-42-2
            PubChem: 51091589
            LigandBox: D07251
            NIKKAJI: J16.449F
ATOM        23
            1   C8y C    21.1400  -18.0600
            2   C8x C    20.7200  -16.7300
            3   C8x C    19.3200  -16.7300
            4   C8y C    18.9000  -18.0600
            5   S2x S    20.0200  -18.9000
            6   N2b N    22.4700  -18.4800 #+
            7   O3a O    23.6600  -17.2900 #-
            8   O3a O    22.4700  -19.8800
            9   C5a C    17.7100  -18.7600
            10  N1b N    16.5200  -18.0600
            11  O5a O    17.7100  -20.1600
            12  N2b N    15.3300  -18.7600
            13  C2b C    14.1400  -18.0600
            14  C2b C    12.9500  -18.7600
            15  C2b C    11.7600  -18.0600
            16  C8y C    10.5000  -18.7600
            17  O2x O     9.3800  -17.9200
            18  C8y C     8.2600  -18.7600
            19  C8x C     8.6800  -20.0900
            20  C8x C    10.0800  -20.0900
            21  N2b N     6.9300  -18.3400 #+
            22  O3a O     5.7400  -19.4600 #-
            23  O3a O     6.9300  -16.9400
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     6   8 2
            9     9  10 1
            10    9   4 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   16  20 2
            22   18  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       D07252                      Drug
NAME        Trofosfamide (INN)
FORMULA     C9H18Cl3N2O2P
EXACT_MASS  322.0171
MOL_WEIGHT  323.5842
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
REMARK      ATC code: L01AA07
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 22089-22-1
            PubChem: 51091590
            LigandBox: D07252
            NIKKAJI: J5.178K
ATOM        17
            1   N1y N    11.9000  -20.7900
            2   C1x C    11.9000  -22.1900
            3   C1x C    10.7100  -22.8900
            4   C1x C     9.4500  -22.1900
            5   O2x O     9.4500  -20.7900
            6   P1a P    10.7100  -20.0900
            7   N1c N    10.7100  -18.6900
            8   O3b O     9.5200  -19.3900
            9   C1b C    13.1153  -20.0949
            10  C1b C    14.3037  -20.7877
            11  X   Cl   15.5001  -20.1035
            12  C1b C    11.9224  -17.9900
            13  C1b C    13.1179  -18.6804
            14  X   Cl   14.3053  -17.9949
            15  C1b C     9.4976  -17.9900
            16  C1b C     8.3021  -18.6804
            17  X   Cl    7.1147  -17.9949
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     6   8 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15    7  15 1
            16   15  16 1
            17   16  17 1
///
ENTRY       D07253                      Drug
NAME        Treosulfan (USAN/INN);
            Ovastat (TN)
FORMULA     C6H14O8S2
EXACT_MASS  278.013
MOL_WEIGHT  278.3006
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01721  Methanesulfonate derivative
REMARK      Same as: C19557
            ATC code: L01AB02
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Part of conditioning treatment prior to allogeneic hematopoietic stem cell transplantation (alloHSCT).
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 299-75-2
            PubChem: 51091591
            ChEBI: 82557
            LigandBox: D07253
            NIKKAJI: J8.627D
ATOM        16
            1   O2a O    29.8900  -18.0600
            2   C1b C    28.7000  -18.7600
            3   C1c C    27.5100  -18.0600
            4   C1c C    26.2500  -18.7600
            5   C1b C    25.0600  -18.0600
            6   O2a O    23.8700  -18.7600
            7   O1a O    27.5100  -16.6600
            8   O1a O    26.2500  -20.1600
            9   S4a S    22.6100  -18.0600
            10  C1a C    23.3100  -16.8000
            11  O3c O    21.4200  -17.3600
            12  O3c O    21.9100  -19.2500
            13  S4a S    31.1500  -18.7600
            14  C1a C    30.4500  -19.9500
            15  O3c O    31.8500  -17.5000
            16  O3c O    32.3400  -19.4600
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1 #Up
            7     4   8 1 #Up
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11    9  12 2
            12    1  13 1
            13   13  14 1
            14   13  15 2
            15   13  16 2
///
ENTRY       D07254                      Drug
NAME        Triaziquone (INN)
FORMULA     C12H13N3O2
EXACT_MASS  231.1008
MOL_WEIGHT  231.2505
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01723  Ethylene imine
REMARK      Same as: C19542
            ATC code: L01AC02
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 68-76-8
            PubChem: 51091592
            ChEBI: 27090
            LigandBox: D07254
            NIKKAJI: J2.368J
ATOM        17
            1   C2y C    25.6900  -19.1100
            2   C2y C    25.6900  -17.7100
            3   C5x C    26.8800  -17.0100
            4   C2x C    28.1400  -17.7100
            5   C2y C    28.1400  -19.1100
            6   C5x C    26.8800  -19.8100
            7   O5x O    26.8800  -21.2100
            8   O5x O    26.8800  -15.6100
            9   N1y N    24.5000  -19.8100
            10  N1y N    24.5000  -17.0100
            11  N1y N    29.3300  -19.8100
            12  C1x C    30.7300  -19.8100
            13  C1x C    30.0300  -21.0000
            14  C1x C    23.1000  -19.8100
            15  C1x C    23.8000  -21.0000
            16  C1x C    23.8000  -15.7500
            17  C1x C    23.1000  -17.0100
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     1   9 1
            10    2  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  11 1
            15   14   9 1
            16    9  15 1
            17   15  14 1
            18   16  10 1
            19   10  17 1
            20   17  16 1
///
ENTRY       D07255                      Drug
NAME        Fotemustine (INN/BAN);
            Muphoran (TN)
FORMULA     C9H19ClN3O5P
EXACT_MASS  315.0751
MOL_WEIGHT  315.691
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      ATC code: L01AD05
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Nitrosourea
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 92118-27-9
            PubChem: 51091593
            ChEBI: 131848
            LigandBox: D07255
            NIKKAJI: J247.997D
ATOM        19
            1   X   Cl   24.7100  -15.6100
            2   C1b C    23.5200  -16.3100
            3   C1b C    22.2600  -15.6100
            4   N1c N    21.0700  -16.3100
            5   C5a C    19.8800  -15.6100
            6   N1b N    18.6200  -16.3100
            7   C1c C    17.4300  -15.6100
            8   P1b P    16.2400  -16.3100
            9   O3b O    16.9400  -17.5000
            10  O2b O    14.9800  -17.0100
            11  O2b O    15.5400  -15.1200
            12  N2b N    21.0700  -17.7100
            13  C1a C    17.4300  -14.2800
            14  O5a O    19.8800  -14.2800
            15  C1b C    13.7900  -16.3100
            16  C1b C    14.1400  -15.1200
            17  C1a C    12.5300  -17.0100
            18  C1a C    13.4400  -13.9300
            19  O3a O    19.8576  -18.4100
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    8  11 1
            11    4  12 1
            12    7  13 1
            13    5  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 1
            17   16  18 1
            18   12  19 2
///
ENTRY       D07256                      Drug
NAME        Etoglucid (INN)
FORMULA     C12H22O6
EXACT_MASS  262.1416
MOL_WEIGHT  262.2995
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01725  Epoxide
REMARK      Same as: C19537
            ATC code: L01AG01
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 1954-28-5
            PubChem: 51091594
            ChEBI: 82542
            LigandBox: D07256
            NIKKAJI: J54.369A
ATOM        18
            1   C1b C    14.0224  -15.8200
            2   O2a O    15.2349  -16.5200
            3   C1b C    16.4473  -15.8200
            4   C1b C    17.6597  -16.5200
            5   O2a O    18.8722  -15.8200
            6   C1b C    20.0846  -16.5200
            7   C1b C    21.2970  -15.8200
            8   O2a O    22.5095  -16.5200
            9   C1b C    23.7219  -15.8200
            10  C1b C    24.9344  -16.5200
            11  O2a O    26.1468  -15.8200
            12  C1b C    27.3592  -16.5200
            13  C1x C    11.6200  -17.1875
            14  C1y C    12.7857  -16.4033
            15  O2x O    11.5256  -15.7950
            16  O2x O    29.7246  -16.7716
            17  C1x C    29.7615  -15.3154
            18  C1y C    28.5599  -15.9917
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   13  14 1
            13   14  15 1
            14   15  13 1
            15    1  14 1
            16   16  17 1
            17   17  18 1
            18   18  16 1
            19   12  18 1
///
ENTRY       D07257                      Drug
NAME        Lonidamine (INN);
            Doridamina (TN)
FORMULA     C15H10Cl2N2O2
EXACT_MASS  320.0119
MOL_WEIGHT  321.1581
REMARK      ATC code: L01XX07
EFFICACY    Antineoplastic
TARGET      HK [HSA:3098 3099 3101 80201] [KO:K00844]
INTERACTION  
DBLINKS     CAS: 50264-69-2
            PubChem: 51091595
            ChEBI: 50138
            LigandBox: D07257
            NIKKAJI: J10.376D
ATOM        21
            1   C8x C    22.0500  -19.9500
            2   C8x C    22.0500  -18.5500
            3   C8x C    23.3100  -17.8500
            4   C8y C    24.5000  -18.5500
            5   C8y C    24.5000  -19.9500
            6   C8x C    23.3100  -20.6500
            7   N4y N    25.8300  -18.1300
            8   N5x N    26.6700  -19.2500
            9   C8y C    25.8300  -20.3700
            10  C6a C    26.2500  -21.7000
            11  O6a O    27.6500  -21.9800
            12  O6a O    25.3400  -22.7500
            13  C1b C    26.2500  -16.8000
            14  C8y C    27.6499  -16.7847
            15  C8y C    28.3699  -18.0007
            16  C8x C    29.7698  -17.9854
            17  C8y C    30.4565  -16.7653
            18  C8x C    29.7365  -15.5493
            19  C8x C    28.3366  -15.5647
            20  X   Cl   31.8500  -16.8053
            21  X   Cl   28.3518  -19.3828
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 2
            14    7  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   15  21 1
///
ENTRY       D07258                      Drug
NAME        Mitoguazone (INN)
FORMULA     C5H12N8
EXACT_MASS  184.1185
MOL_WEIGHT  184.2024
REMARK      ATC code: L01XX16
EFFICACY    Antineoplastic
TARGET      AMD1 [HSA:262] [KO:K01611]
INTERACTION  
DBLINKS     CAS: 459-86-9
            PubChem: 51091596
            ChEBI: 43996
            PDB-CCD: MGB
            LigandBox: D07258
            NIKKAJI: J5.766E
ATOM        13
            1   N1a N    12.6700  -15.6100
            2   C2c C    13.8824  -14.9100
            3   N1b N    15.0949  -15.6100
            4   N2b N    16.3073  -14.9100
            5   C2b C    17.5197  -15.6100
            6   C2c C    18.7322  -14.9100
            7   N2b N    19.9446  -15.6100
            8   N1b N    21.1570  -14.9100
            9   C2c C    22.3695  -15.6100
            10  N1a N    23.5819  -14.9100
            11  N2a N    13.8824  -13.5102
            12  N2a N    22.3695  -17.0097
            13  C1a C    18.7322  -13.5103
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    9  12 2
            12    6  13 1
///
ENTRY       D07259                      Drug
NAME        Buserelin (INN);
            Tiloryth (TN)
FORMULA     C60H86N16O13
EXACT_MASS  1238.656
MOL_WEIGHT  1239.4242
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE01
            Chemical structure group: DG00729
            Product (DG00729): D01831<JP>
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 57982-77-1
            PubChem: 51091597
            LigandBox: D07259
            NIKKAJI: J14.642K
ATOM        89
            1   C1y C    39.8586  -18.5649
            2   N1y N    38.4574  -18.5649
            3   C1x C    38.0370  -19.8961
            4   C1x C    39.1580  -20.7368
            5   C1x C    40.2790  -19.8961
            6   C8x C    21.7829  -12.8900
            7   C8x C    21.0823  -11.6990
            8   C8x C    19.6811  -11.6990
            9   C8x C    18.9805  -12.8900
            10  C8y C    21.0823  -14.0810
            11  C8y C    19.6811  -14.0810
            12  C8y C    19.2607  -15.4122
            13  C8x C    20.3817  -16.1829
            14  N4x N    21.5027  -15.4122
            15  C1b C    36.0753  -20.4566
            16  C5a C    19.2607  -18.6350
            17  N1b N    20.4518  -17.9344
            18  C1c C    21.6428  -18.6350
            19  C5a C    22.8338  -17.9344
            20  N1b N    24.0249  -18.6350
            21  C1c C    25.2159  -17.9344
            22  C5a C    26.4069  -18.6350
            23  N1b N    27.5980  -17.9344
            24  C1c C    28.7890  -18.6350
            25  C5a C    29.9800  -17.9344
            26  N1b N    31.2411  -18.6350
            27  C1c C    32.4322  -17.9344
            28  C5a C    33.6232  -18.6350
            29  N1b N    34.8843  -17.9344
            30  C1c C    36.0753  -18.6350
            31  C5a C    37.2664  -17.9344
            32  O5a O    22.8338  -16.6032
            33  C1b C    25.2159  -16.2529
            34  C8y C    26.4069  -15.5523
            35  C8x C    27.5980  -16.1829
            36  C8x C    28.7890  -15.5523
            37  C8y C    28.7890  -14.1511
            38  C8x C    27.5980  -13.4505
            39  C8x C    26.4069  -14.1511
            40  O1a O    29.9800  -13.4505
            41  O5a O    26.4069  -20.0362
            42  C1b C    28.7890  -20.0362
            43  O5a O    29.9800  -16.5332
            44  O5a O    37.2664  -16.5332
            45  O5a O    33.6232  -19.9661
            46  C1c C    18.0697  -17.9344
            47  N1b N    16.8787  -18.6350
            48  C5a C    15.6176  -17.9344
            49  C1c C    14.4265  -18.6350
            50  N1b N    13.2355  -17.9344
            51  C5a C    12.0444  -18.6350
            52  O5a O    19.2607  -20.0362
            53  C1b C    18.0697  -16.1829
            54  O5a O    15.6176  -16.6032
            55  C1b C    14.4265  -20.0362
            56  C8y C    15.6176  -20.7368
            57  N4x N    15.6176  -22.1380
            58  C8x C    16.9487  -22.5584
            59  N5x N    17.7894  -21.5075
            60  C8x C    17.0188  -20.3164
            61  O5a O    12.0444  -20.0362
            62  C1b C    21.6428  -20.0362
            63  O1a O    22.8338  -20.7368
            64  O2a O    27.5980  -20.6668
            65  C1d C    27.5980  -22.0680
            66  C1a C    27.5980  -23.4692
            67  C1y C    10.8534  -17.9344
            68  N1x N    10.8534  -16.6032
            69  C5x C     9.5223  -16.1829
            70  C1x C     8.6815  -17.3038
            71  C1x C     9.5223  -18.4248
            72  O5x O     9.1019  -14.8517
            73  C1a C    26.2668  -22.0680
            74  C1a C    28.9992  -22.0680
            75  C1b C    37.2664  -21.1572
            76  C1b C    37.2664  -22.5584
            77  N1b N    36.0753  -23.1889
            78  C2c C    34.8843  -22.4183
            79  N1a N    33.6232  -23.0488
            80  N2a N    34.8843  -21.0171
            81  C5a C    41.0497  -17.8643
            82  N1b N    42.2407  -18.5649
            83  O5a O    41.0497  -16.4631
            84  C1b C    43.4317  -17.8643
            85  C1a C    44.6228  -18.5649
            86  C1b C    32.4322  -16.5332
            87  C1c C    33.6933  -15.8325
            88  C1a C    34.8843  -16.5332
            89  C1a C    33.6933  -14.4313
BOND        94
            1    34  35 2
            2    35  36 1
            3    36  37 2
            4    37  38 1
            5    38  39 2
            6    39  34 1
            7    37  40 1
            8    22  41 2
            9    24  42 1 #Up
            10   16  17 1
            11   25  43 2
            12   17  18 1
            13   18  19 1
            14   28  45 2
            15   30  15 1 #Down
            16    1   2 1
            17   31  44 2
            18   19  20 1
            19    2   3 1
            20   16  46 1
            21   20  21 1
            22   46  47 1
            23    3   4 1
            24   47  48 1
            25   21  22 1
            26   48  49 1
            27    4   5 1
            28   49  50 1
            29   22  23 1
            30   50  51 1
            31    5   1 1
            32   16  52 2
            33   23  24 1
            34   46  53 1 #Up
            35    6   7 2
            36   48  54 2
            37   24  25 1
            38   49  55 1 #Down
            39    7   8 1
            40   55  56 1
            41   25  26 1
            42    8   9 2
            43   26  27 1
            44    9  11 1
            45   56  57 1
            46   57  58 1
            47   58  59 2
            48   59  60 1
            49   60  56 2
            50   27  28 1
            51   51  61 2
            52   10   6 1
            53   18  62 1 #Down
            54   28  29 1
            55   62  63 1
            56   53  12 1
            57   42  64 1
            58   29  30 1
            59   64  65 1
            60   30  31 1
            61   31   2 1
            62   65  66 1
            63   19  32 2
            64   21  33 1 #Up
            65   33  34 1
            66   67  51 1 #Down
            67   10  11 2
            68   11  12 1
            69   12  13 2
            70   13  14 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   67  71 1
            76   14  10 1
            77   69  72 2
            78   65  73 1
            79   65  74 1
            80   15  75 1
            81   75  76 1
            82   76  77 1
            83   77  78 1
            84   78  79 1
            85   78  80 2
            86   81  82 1
            87    1  81 1 #Down
            88   81  83 2
            89   82  84 1
            90   84  85 1
            91   27  86 1 #Up
            92   86  87 1
            93   87  88 1
            94   87  89 1
///
ENTRY       D07260                      Drug
NAME        Formestane (INN);
            Lentaron (TN)
FORMULA     C19H26O3
EXACT_MASS  302.1882
MOL_WEIGHT  302.4079
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      ATC code: L02BG02
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 566-48-3
            PubChem: 51091598
            ChEBI: 75172
            LigandBox: D07260
            NIKKAJI: J337.162J
ATOM        22
            1   C1z C    24.4300  -16.8000
            2   C1y C    24.4300  -18.2000
            3   C1x C    26.8549  -18.2000
            4   C1x C    26.8549  -16.8000
            5   C5x C    25.6424  -16.1000
            6   C1x C    23.2176  -16.1000
            7   C1x C    22.0051  -16.8000
            8   C1y C    22.0051  -18.2000
            9   C1y C    23.2176  -18.9000
            10  C1z C    20.7927  -18.9000
            11  C2y C    20.7927  -20.3000
            12  C1x C    22.0051  -21.0000
            13  C1x C    23.2176  -20.3000
            14  C1x C    19.5803  -18.2000
            15  C1x C    18.3678  -18.9000
            16  C5x C    18.3678  -20.3000
            17  C2y C    19.5803  -21.0000
            18  O5x O    17.1347  -21.0122
            19  O5x O    25.6424  -14.7002
            20  O1a O    19.5803  -22.3999
            21  C1a C    20.7927  -17.5000
            22  C1a C    24.4300  -15.4000
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21   16  18 2
            22    5  19 2
            23   17  20 1
            24   10  21 1 #Up
            25    1  22 1 #Up
///
ENTRY       D07261                      Drug
NAME        Pidotimod (INN);
            Pilimod (TN)
FORMULA     C9H12N2O4S
EXACT_MASS  244.0518
MOL_WEIGHT  244.2676
REMARK      ATC code: L03AX05
EFFICACY    Immunomodulator
DBLINKS     CAS: 121808-62-6
            PubChem: 51091599
            LigandBox: D07261
ATOM        16
            1   C5x C    14.2800  -30.5200
            2   C1x C    14.7000  -31.8500
            3   C1x C    16.1000  -31.8500
            4   C1y C    16.5200  -30.5200
            5   N1x N    15.4000  -29.6800
            6   O5x O    12.9500  -30.0300
            7   C5a C    17.7100  -29.8200
            8   N1y N    18.9000  -30.5200
            9   O5a O    17.7100  -28.4200
            10  C1x C    19.3321  -31.8517
            11  S2x S    20.7321  -31.8522
            12  C1x C    21.1653  -30.5209
            13  C1y C    20.0330  -29.6976
            14  C6a C    20.0337  -28.2801
            15  O6a O    21.2362  -27.5866
            16  O6a O    18.8114  -27.5735
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     7   8 1
            8     4   7 1 #Down
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   13  14 1 #Down
            16   14  15 1
            17   14  16 2
///
ENTRY       D07262                      Drug
NAME        Mofebutazone (INN);
            Monazone (TN)
FORMULA     C13H16N2O2
EXACT_MASS  232.1212
MOL_WEIGHT  232.2783
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      ATC code: M01AA02 M02AA02
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
COMMENT     Pyrazolone derivative, phenylbutazone type
INTERACTION  
DBLINKS     CAS: 2210-63-1
            PubChem: 51091600
            LigandBox: D07262
            NIKKAJI: J7.362H
ATOM        17
            1   N1x N    17.2200  -14.9100
            2   N1y N    17.2200  -16.3100
            3   C5x C    18.5500  -16.7300
            4   C1y C    19.3900  -15.6100
            5   C5x C    18.5500  -14.4900
            6   C1b C    20.7900  -15.6100
            7   O5x O    18.9700  -18.0600
            8   O5x O    18.9700  -13.1600
            9   C8y C    16.0300  -17.1500
            10  C8x C    16.0300  -18.5500
            11  C8x C    14.8400  -19.2500
            12  C8x C    13.6500  -18.5500
            13  C8x C    13.6500  -17.1500
            14  C8x C    14.8400  -16.4500
            15  C1b C    21.4851  -14.3947
            16  C1b C    22.8897  -14.3889
            17  C1a C    23.5714  -13.1970
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     3   7 2
            8     5   8 2
            9     2   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    6  15 1
            17   15  16 1
            18   16  17 1
///
ENTRY       D07263            Mixture   Drug
NAME        Clofezone (JAN/INN);
            Clofezone dihydrate
FORMULA     C19H20N2O2. C14H21ClN2O2. 2H2O
EXACT_MASS  628.3028
MOL_WEIGHT  629.1866
COMPONENT   Clofexamide, Phenylbutazone [DR:D00510]
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      ATC code: M01AA05 M02AA03
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Equimolar combination of Clofexamide and Phenylbutazone.
INTERACTION  
DBLINKS     CAS: 60104-29-2
            PubChem: 51091601
            LigandBox: D07263
ATOM        44
            1   C1b C    10.0228   -7.3043
            2   C5a C    11.2368   -6.6033
            3   N1b N    12.4509   -7.3043
            4   C1b C    13.6650   -6.6033
            5   C1b C    14.8790   -7.3043
            6   N1c N    16.0931   -6.6033
            7   C1b C    17.3072   -7.3043
            8   C1a C    18.5212   -6.6033
            9   O2a O     8.8087   -6.6033
            10  C8y C     7.6116   -7.2947
            11  C8x C     6.4226   -6.6082
            12  C8x C     5.2086   -7.3093
            13  C8y C     5.2087   -8.7112
            14  C8x C     6.3976   -9.3975
            15  C8x C     7.6116   -8.6965
            16  X   Cl    3.9801   -9.4207
            17  O5a O    11.2368   -5.2016
            18  C1b C    16.0931   -5.2017
            19  C1a C    17.3280   -4.4885
            20  C1y C    29.8900   -6.7900
            21  C1b C    31.2900   -6.7900
            22  C5x C    29.0500   -5.6700
            23  N1y N    27.7200   -6.0900
            24  N1y N    27.7200   -7.5600
            25  C5x C    29.0500   -7.9800
            26  O5x O    29.5400   -9.2400
            27  O5x O    29.5400   -4.4100
            28  C8x C    24.0800   -3.9900
            29  C8x C    24.0800   -5.3900
            30  C8x C    25.2700   -6.0900
            31  C8y C    26.5300   -5.3900
            32  C8x C    26.5300   -3.9900
            33  C8x C    25.2700   -3.2900
            34  C8x C    24.0800   -8.2600
            35  C8x C    24.0800   -9.6600
            36  C8x C    25.2700  -10.3600
            37  C8x C    26.5300   -9.6600
            38  C8y C    26.5300   -8.2600
            39  C8x C    25.2700   -7.5600
            40  C1b C    31.9900   -5.6000
            41  C1b C    33.3900   -5.6000
            42  C1a C    34.0900   -4.4100
            43  O0  O    38.9200   -6.0900
            44  O0  O    38.9900   -8.0500
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17    2  17 2
            18    6  18 1
            19   18  19 1
            20   20  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   25  26 2
            27   22  27 2
            28   28  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   28  33 1
            34   31  23 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   34  39 1
            41   38  24 1
            42   21  40 1
            43   40  41 1
            44   41  42 1
///
ENTRY       D07264                      Drug
NAME        Bumadizone (INN)
FORMULA     C19H22N2O3
EXACT_MASS  326.163
MOL_WEIGHT  326.3896
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB07
            Chemical structure group: DG00748
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 3583-64-0
            PubChem: 51091602
            ChEBI: 76119
            LigandBox: D07264
            NIKKAJI: J8.173F
ATOM        24
            1   C8y C    14.4200  -14.1400
            2   N1b N    15.6324  -13.4400
            3   N1c N    16.8449  -14.1400
            4   C5a C    18.0573  -13.4400
            5   C1c C    19.2697  -14.1400
            6   C6a C    20.4822  -13.4400
            7   O6a O    21.6946  -14.1400
            8   C8y C    16.8449  -15.5398
            9   O5a O    18.0573  -12.0400
            10  O6a O    20.4822  -12.0403
            11  C1b C    19.2697  -15.5399
            12  C1b C    20.4821  -16.2399
            13  C1b C    21.7152  -15.5277
            14  C1a C    22.9215  -16.2240
            15  C8x C    13.2076  -13.4400
            16  C8x C    11.9951  -14.1400
            17  C8x C    11.9951  -15.5400
            18  C8x C    13.2076  -16.2400
            19  C8x C    14.4200  -15.5400
            20  C8x C    15.6513  -16.2291
            21  C8x C    15.6515  -17.6291
            22  C8x C    16.8641  -18.3290
            23  C8x C    18.0576  -17.6396
            24  C8x C    18.0574  -16.2396
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    5  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    1  19 1
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
///
ENTRY       D07265                      Drug
NAME        Lonazolac (INN)
FORMULA     C17H13ClN2O2
EXACT_MASS  312.0666
MOL_WEIGHT  312.7503
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB09
            Chemical structure group: DG00749
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
INTERACTION  
DBLINKS     CAS: 53808-88-1
            PubChem: 51091603
            ChEBI: 76164
            LigandBox: D07265
            NIKKAJI: J10.864B
ATOM        22
            1   C8x C    14.0577  -18.4019
            2   C8y C    14.4793  -19.7369
            3   C8y C    15.8792  -19.7485
            4   N5x N    16.3229  -18.4207
            5   N4y N    15.1971  -17.5884
            6   C8y C    15.2089  -16.1701
            7   C8x C    16.4828  -15.4883
            8   C8x C    16.4244  -14.0883
            9   C8x C    15.2178  -13.3783
            10  C8x C    14.0139  -14.0602
            11  C8x C    14.0023  -15.4601
            12  C8y C    16.6923  -20.8873
            13  C8x C    16.0167  -22.1034
            14  C8x C    16.7373  -23.3038
            15  C8y C    18.1371  -23.2798
            16  C8x C    18.8104  -22.0662
            17  C8x C    18.0898  -20.8659
            18  X   Cl   18.8693  -24.4989
            19  C1b C    13.6494  -20.8595
            20  C6a C    12.2504  -20.8284
            21  O6a O    11.5907  -19.6250
            22  O6a O    11.5092  -22.0480
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    3  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
///
ENTRY       D07266                      Drug
NAME        Oxametacin (INN)
FORMULA     C19H17ClN2O4
EXACT_MASS  372.0877
MOL_WEIGHT  372.8023
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      ATC code: M01AB13
EFFICACY    Anti-inflammatory
COMMENT     Acetic acid derivative, indometacine type
INTERACTION  
DBLINKS     CAS: 27035-30-9
            PubChem: 51091604
            ChEBI: 76255
            LigandBox: D07266
            NIKKAJI: J10.420E
ATOM        26
            1   C8y C    27.8691  -15.8974
            2   C8y C    27.8691  -17.3679
            3   C1a C    29.1295  -18.0681
            4   C5a C    30.4600  -15.8974
            5   C1b C    29.1295  -15.1271
            6   C8y C    25.5584  -17.2278
            7   C8y C    25.5584  -15.8974
            8   N4y N    26.6787  -17.9281
            9   C8x C    24.3680  -17.8580
            10  C8x C    24.3680  -15.1971
            11  C5a C    26.6787  -19.2585
            12  C8x C    23.1776  -17.2278
            13  C8y C    23.1776  -15.8974
            14  C8y C    25.9085  -19.7487
            15  O2a O    21.9872  -15.1971
            16  C8x C    24.7181  -18.9784
            17  C8x C    25.9085  -21.0791
            18  C1a C    20.8668  -15.8974
            19  C8x C    23.5277  -19.6786
            20  C8x C    24.6481  -21.7093
            21  C8y C    23.5277  -21.0091
            22  X   Cl   22.3373  -21.5693
            23  N1b N    31.7204  -15.1271
            24  O5a O    30.4600  -17.3679
            25  O5a O    27.9391  -19.8887
            26  O1b O    32.9503  -15.7968
BOND        28
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   13  15 1
            13   14  16 2
            14   14  17 1
            15   15  18 1
            16   16  19 1
            17   17  20 2
            18   19  21 2
            19   21  22 1
            20   12  13 1
            21   20  21 1
            22    4   5 1
            23    4  23 1
            24    5   1 1
            25    4  24 2
            26    1   2 2
            27   11  25 2
            28   23  26 1
///
ENTRY       D07267                      Drug
NAME        Droxicam (INN)
FORMULA     C16H11N3O5S
EXACT_MASS  357.0419
MOL_WEIGHT  357.3406
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01910  Anti-inflammatory drug, oxicams
REMARK      ATC code: M01AC04
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Oxicams
            Non-steroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 90101-16-9
            PubChem: 51091605
            ChEBI: 76133
            LigandBox: D07267
            NIKKAJI: J25.832F
ATOM        25
            1   C8x C    15.1900  -18.0600
            2   C8x C    15.1900  -19.4600
            3   C8x C    16.4024  -20.1600
            4   C8y C    17.6149  -19.4600
            5   C8y C    17.6149  -18.0600
            6   C8x C    16.4024  -17.3600
            7   S2x S    18.8273  -20.1600
            8   N4y N    20.0397  -19.4600
            9   C8y C    20.0397  -18.0600
            10  C8y C    18.8273  -17.3600
            11  C8y C    21.2522  -17.3600
            12  N4y N    21.2522  -15.9600
            13  C8y C    20.0397  -15.2600
            14  O7x O    18.8273  -15.9600
            15  C8y C    22.4853  -15.2478
            16  C8x C    23.6915  -15.9440
            17  C8x C    24.9039  -15.2439
            18  C8x C    24.9037  -13.8439
            19  C8x C    23.6975  -13.1477
            20  N5x N    22.4852  -13.8478
            21  O6a O    20.0397  -13.8601
            22  O3c O    17.8374  -21.1499
            23  O3c O    19.8173  -21.1499
            24  C1a C    21.2373  -20.1515
            25  O5x O    22.4853  -18.0722
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   13  21 2
            25    7  22 2
            26    7  23 2
            27    8  24 1
            28   11  25 2
///
ENTRY       D07268                      Drug
NAME        Ibuproxam (INN);
            Ibudros (TN)
FORMULA     C13H19NO2
EXACT_MASS  221.1416
MOL_WEIGHT  221.2955
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE13
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 53648-05-8
            PubChem: 51091606
            ChEBI: 76160
            LigandBox: D07268
            NIKKAJI: J10.884G
ATOM        16
            1   C8x C    16.8700  -18.2700
            2   C8y C    16.8700  -19.6700
            3   C8x C    18.0824  -20.3700
            4   C8x C    19.2949  -19.6700
            5   C8y C    19.2949  -18.2700
            6   C8x C    18.0824  -17.5700
            7   C1c C    20.5324  -17.5700
            8   C5a C    21.7449  -18.2700
            9   N1b N    22.9573  -17.5700
            10  O1b O    24.1697  -18.2700
            11  C1b C    15.6576  -20.3700
            12  C1c C    14.4621  -19.6796
            13  C1a C    13.2747  -20.3651
            14  C1a C    20.5386  -16.1703
            15  C1a C    14.4620  -18.2703
            16  O5a O    21.7449  -19.6698
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 1
            15   12  15 1
            16    8  16 2
///
ENTRY       D07269                      Drug
NAME        Dexketoprofen (INN)
FORMULA     C16H14O3
EXACT_MASS  254.0943
MOL_WEIGHT  254.2806
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE17 M02AA27
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 22161-81-5
            PubChem: 51091607
            ChEBI: 76128
            PDB-CCD: 9KL
            LigandBox: D07269
ATOM        19
            1   C8x C    21.4315  -18.4228
            2   C8x C    21.4315  -19.8239
            3   C8x C    22.6447  -20.5244
            4   C8x C    23.8581  -19.8239
            5   C8y C    23.8581  -18.4228
            6   C8x C    22.6447  -17.7223
            7   C5a C    25.0901  -17.7113
            8   C8y C    26.2962  -18.4075
            9   C8x C    26.2966  -19.8235
            10  C8x C    27.5101  -20.5237
            11  C8x C    28.7233  -19.8228
            12  C8y C    28.7228  -18.4067
            13  C8x C    27.5093  -17.7066
            14  C1c C    29.9245  -17.7126
            15  C6a C    31.1294  -18.4080
            16  O6a O    32.3130  -17.7244
            17  O6a O    31.1300  -19.8235
            18  C1a C    29.9241  -16.3214
            19  O5a O    25.0898  -16.3214
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   14  18 1 #Down
            20    7  19 2
///
ENTRY       D07270                      Drug
NAME        Diacerein (USAN/INN);
            Zondar (TN)
FORMULA     C19H12O8
EXACT_MASS  368.0532
MOL_WEIGHT  368.2938
REMARK      ATC code: M01AX21
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
COMMENT     Anthraquinone derivative
            Treatment of osteoarthritis
DBLINKS     CAS: 13739-02-1
            PubChem: 51091608
            LigandBox: D07270
            NIKKAJI: J14.479G
ATOM        27
            1   C8x C    14.1400  -15.8200
            2   C8x C    14.1400  -17.2200
            3   C8y C    15.3524  -17.9200
            4   C8y C    16.5649  -17.2200
            5   C8y C    16.5649  -15.8200
            6   C8x C    15.3524  -15.1200
            7   C5x C    17.7773  -17.9200
            8   C8y C    18.9897  -17.2200
            9   C8y C    18.9897  -15.8200
            10  C5x C    17.7773  -15.1200
            11  C8y C    20.2022  -17.9200
            12  C8x C    21.4146  -17.2200
            13  C8y C    21.4146  -15.8200
            14  C8x C    20.2022  -15.1200
            15  O5x O    17.7773  -13.7200
            16  O5x O    17.7773  -19.3200
            17  O7a O    20.2022  -19.3197
            18  O7a O    15.3524  -19.3198
            19  C6a C    22.6311  -15.1177
            20  O6a O    23.8286  -15.8092
            21  O6a O    22.6311  -13.7202
            22  C7a C    21.4354  -20.0320
            23  O6a O    22.6415  -19.3359
            24  C1a C    21.4351  -21.4199
            25  C7a C    14.1232  -20.0297
            26  O6a O    12.9192  -19.3346
            27  C1a C    14.1234  -21.4199
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18    7  16 2
            19   11  17 1
            20    3  18 1
            21   13  19 1
            22   19  20 1
            23   19  21 2
            24   17  22 1
            25   22  23 2
            26   22  24 1
            27   18  25 1
            28   25  26 2
            29   25  27 1
///
ENTRY       D07271                      Drug
NAME        Oxycinchophen (INN)
FORMULA     C16H11NO3
EXACT_MASS  265.0739
MOL_WEIGHT  265.2634
REMARK      ATC code: M01CA03
EFFICACY    Antirheumatic
COMMENT     Quinoline derivative
DBLINKS     CAS: 485-89-2
            PubChem: 51091609
            LigandBox: D07271
            NIKKAJI: J10.586D
ATOM        20
            1   C8x C    14.4200  -17.4300
            2   C8x C    14.4200  -18.8300
            3   C8x C    15.6324  -19.5300
            4   C8y C    16.8449  -18.8300
            5   C8y C    16.8449  -17.4300
            6   C8x C    15.6324  -16.7300
            7   C8y C    18.0573  -19.5300
            8   C8y C    19.2697  -18.8300
            9   C8y C    19.2697  -17.4300
            10  N5x N    18.0573  -16.7300
            11  C8y C    20.4673  -16.7385
            12  O1a O    20.4673  -19.5215
            13  C6a C    18.0573  -20.9300
            14  O6a O    19.2718  -21.6312
            15  O6a O    16.8469  -21.6288
            16  C8x C    21.6556  -17.4245
            17  C8x C    22.8680  -16.7245
            18  C8x C    22.8680  -15.3245
            19  C8x C    21.6797  -14.6385
            20  C8x C    20.4673  -15.3385
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    8  12 1
            14    7  13 1
            15   13  14 1
            16   13  15 2
            17   11  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   11  20 1
///
ENTRY       D07272                      Drug
NAME        Dimethyltubocurarine (BAN)
FORMULA     C39H45N2O6
EXACT_MASS  637.3278
MOL_WEIGHT  637.7844
CLASS       Musculo-skeletal system agent
             DG01740  Curare alkaloid
REMARK      ATC code: M03AA04
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 35-67-6
            PubChem: 51091610
            LigandBox: D07272
ATOM        47
            1   C8y C    27.4400  -14.6300
            2   C1y C    26.3200  -15.3300
            3   C8y C    27.4400  -13.3000
            4   C8y C    28.6300  -15.3300
            5   N2y N    25.1300  -14.6300 #+
            6   C1x C    26.3200  -16.6600
            7   C8x C    28.6300  -12.6000
            8   C1x C    26.2500  -12.6000
            9   C8y C    29.8200  -14.6300
            10  C1x C    25.1300  -13.3000
            11  C1a C    24.0100  -14.0000
            12  C8y C    25.1300  -17.7100
            13  C8y C    29.8200  -13.3000
            14  O2a O    30.9400  -15.3300
            15  C8x C    24.0100  -17.0800
            16  C8x C    25.1300  -19.0400
            17  O2a O    30.9400  -12.6000
            18  C8x C    22.8200  -17.7100
            19  C8y C    24.0800  -19.7400
            20  C8y C    22.8200  -19.0400
            21  O2a O    21.6300  -19.7400
            22  C1a C    24.0100  -15.3300
            23  O2x O    28.6300  -16.6600
            24  N1y N    30.0300  -22.1900
            25  C1y C    28.8400  -21.4900
            26  C1x C    30.0300  -23.6600
            27  C8y C    27.6500  -22.1900
            28  C1x C    31.0100  -20.5800
            29  C1x C    28.8400  -24.2900
            30  C8y C    27.6500  -23.5900
            31  C8x C    26.4600  -21.5600
            32  C8x C    29.7500  -19.1100
            33  C8x C    26.4600  -24.2900
            34  C8y C    25.2700  -22.1900
            35  C8y C    31.0100  -19.8100
            36  C8x C    29.7500  -17.7100
            37  C8y C    25.2700  -23.5900
            38  O2x O    24.0800  -21.4900
            39  C8x C    32.2000  -19.1100
            40  C8y C    30.9400  -17.0100
            41  O2a O    24.0800  -24.2900
            42  C8x C    32.2000  -17.6400
            43  C1a C    22.8200  -23.6600
            44  C1a C    31.2200  -21.4900
            45  C1a C    20.4400  -19.0400
            46  C1a C    32.1762  -14.6729
            47  C1a C    32.1762  -13.2571
BOND        53
            1    20  21 1
            2     8  10 1
            3     9  13 1
            4    19  20 1
            5    22   5 1
            6     4  23 1
            7     1   2 1
            8     1   3 2
            9     1   4 1
            10    2   5 1
            11    2   6 1
            12    3   7 1
            13    3   8 1
            14    4   9 2
            15    5  10 1
            16    5  11 1
            17    6  12 1
            18    7  13 2
            19    9  14 1
            20   12  15 2
            21   12  16 1
            22   13  17 1
            23   15  18 1
            24   16  19 2
            25   18  20 2
            26   24  25 1
            27   24  26 1
            28   25  27 1
            29   25  28 1
            30   26  29 1
            31   27  30 2
            32   27  31 1
            33   30  33 1
            34   31  34 2
            35   32  35 2
            36   32  36 1
            37   33  37 2
            38   34  38 1
            39   35  39 1
            40   36  40 2
            41   37  41 1
            42   39  42 2
            43   41  43 1
            44   29  30 1
            45   34  37 1
            46   40  42 1
            47   24  44 1
            48   23  40 1
            49   19  38 1
            50   35  28 1
            51   21  45 1
            52   14  46 1
            53   17  47 1
///
ENTRY       D07273                      Drug
NAME        Fazadinium bromide (INN)
FORMULA     C28H24N6. 2Br
EXACT_MASS  602.0429
MOL_WEIGHT  604.3384
CLASS       Musculo-skeletal system agent
             DG01742  Quaternary ammonium compound type muscle relaxant
REMARK      ATC code: M03AC08
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
DBLINKS     CAS: 49564-56-9
            PubChem: 51091611
            LigandBox: D07273
            NIKKAJI: J397.346H
ATOM        36
            1   C8x C    18.6394  -19.8086
            2   C8x C    18.6394  -21.2029
            3   C8x C    19.8469  -21.9001
            4   N5y N    21.0544  -21.2029 #+
            5   C8y C    21.0544  -19.8086
            6   C8x C    19.8469  -19.1115
            7   C8y C    22.3805  -21.6338
            8   C8y C    23.2001  -20.5058
            9   N4y N    22.3805  -19.3778
            10  C8y C    24.5652  -20.5058
            11  N2b N    22.8099  -18.0564
            12  N2b N    24.1837  -17.7644
            13  N4y N    24.8808  -16.5569
            14  C8y C    26.3026  -16.4080
            15  N5y N    26.6003  -15.0098 #+
            16  C8y C    25.3626  -14.2945
            17  C8y C    24.2999  -15.2507
            18  C8x C    27.3384  -17.3414
            19  C8x C    28.6646  -16.9109
            20  C8x C    28.9624  -15.5128
            21  C8x C    27.9266  -14.5795
            22  C1a C    25.2176  -12.9115
            23  C1a C    22.8100  -22.9552
            24  C8y C    22.9231  -14.9575
            25  C8x C    22.4943  -13.6371
            26  C8x C    21.1249  -13.3458
            27  C8x C    20.1880  -14.3860
            28  C8x C    20.6168  -15.7064
            29  C8x C    21.9861  -15.9977
            30  C8x C    25.2682  -21.7235
            31  C8x C    26.6682  -21.7235
            32  C8x C    27.3682  -20.5110
            33  C8x C    26.6652  -19.2934
            34  C8x C    25.2652  -19.2933
            35  X   Br   29.7939  -14.3708 #-
            36  X   Br   18.5697  -22.9458 #-
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   14  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   15  21 2
            25   16  22 1
            26    7  23 1
            27   17  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   10  30 2
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   10  34 1
///
ENTRY       D07274                      Drug
NAME        Styramate (INN)
FORMULA     C9H11NO3
EXACT_MASS  181.0739
MOL_WEIGHT  181.1885
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
REMARK      ATC code: M03BA04
EFFICACY    Muscle relaxant
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 94-35-9
            PubChem: 51091612
            LigandBox: D07274
            NIKKAJI: J34.800G
ATOM        13
            1   C8x C    14.7000  -16.3800
            2   C8x C    14.7000  -17.7800
            3   C8x C    15.9124  -18.4800
            4   C8x C    17.1249  -17.7800
            5   C8y C    17.1249  -16.3800
            6   C8x C    15.9124  -15.6800
            7   C1c C    18.3624  -15.6800
            8   C1b C    19.5749  -16.3800
            9   O7a O    20.7873  -15.6800
            10  C7a C    21.9997  -16.3800
            11  N1a N    23.2122  -15.6800
            12  O1a O    18.3686  -14.2803
            13  O6a O    21.9997  -17.7799
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13   10  13 2
///
ENTRY       D07275                      Drug
NAME        Febarbamate (INN)
FORMULA     C20H27N3O6
EXACT_MASS  405.19
MOL_WEIGHT  405.4449
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
               DG01973  Carbamate muscle relaxant
REMARK      ATC code: M03BA05
EFFICACY    Muscle relaxant
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 13246-02-1
            PubChem: 51091613
            LigandBox: D07275
            NIKKAJI: J8.096I
ATOM        29
            1   N1y N    28.4200  -16.6600
            2   C5x C    28.4200  -18.0600
            3   C1z C    29.6800  -18.7600
            4   C5x C    30.8700  -18.0600
            5   N1x N    30.8700  -16.6600
            6   C5x C    29.6800  -15.9600
            7   O5x O    29.6800  -14.5600
            8   C1b C    27.2300  -15.9600
            9   C1c C    26.0400  -16.5900
            10  O7a O    24.8500  -15.9600
            11  C7a C    23.6600  -16.5900
            12  N1a N    22.4700  -15.9600
            13  O6a O    23.6600  -18.0600
            14  C1b C    26.0400  -18.0600
            15  O5x O    32.1300  -18.7600
            16  O5x O    27.2300  -18.7600
            17  O2a O    24.8500  -18.6900
            18  C1b C    24.8500  -20.1600
            19  C1b C    23.6600  -20.7900
            20  C1b C    22.4700  -20.1600
            21  C1a C    21.2800  -20.8600
            22  C1b C    28.6300  -19.6700
            23  C1a C    28.6300  -21.1400
            24  C8y C    30.4500  -19.8800
            25  C8x C    29.7500  -21.0700
            26  C8x C    30.4500  -22.3300
            27  C8x C    31.8500  -22.3300
            28  C8x C    32.5500  -21.1400
            29  C8x C    31.8500  -19.8800
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    9  14 1
            15    4  15 2
            16    2  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    3  22 1
            23   22  23 1
            24    3  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   24  29 1
///
ENTRY       D07276                      Drug
NAME        Thiocolchicoside (INN);
            Coltramyl (TN)
FORMULA     C27H33NO10S
EXACT_MASS  563.1825
MOL_WEIGHT  563.6166
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX05
EFFICACY    Muscle relaxant
COMMENT     Colchicine derivative
INTERACTION  
DBLINKS     CAS: 602-41-5
            PubChem: 51091614
            LigandBox: D07276
            NIKKAJI: J6.805E
ATOM        39
            1   C1x C    44.5798  -21.7634
            2   C8y C    43.7371  -20.6398
            3   C8y C    44.0882  -19.3055
            4   C1x C    45.9843  -21.7634
            5   C2y C    46.6866  -19.3757
            6   C1y C    46.9675  -20.7100
            7   C8y C    43.0348  -18.3223
            8   C8y C    41.7005  -18.7436
            9   C8y C    41.3493  -20.0780
            10  C8x C    42.4027  -21.0611
            11  O2a O    43.3157  -16.9177
            12  O2a O    40.7173  -17.7605
            13  O2a O    40.0150  -20.4993
            14  C2y C    45.4225  -18.7436
            15  C2x C    45.1416  -17.2689
            16  C2x C    46.1248  -16.3559
            17  C2y C    47.5293  -16.3559
            18  C5x C    48.3018  -17.4796
            19  C2x C    47.9507  -18.8139
            20  C1a C    41.0684  -16.4261
            21  C1a C    44.6500  -16.4964
            22  O5x O    49.7064  -17.4796
            23  S2a S    48.1614  -15.1621
            24  C1a C    49.5659  -15.1618
            25  N1b N    48.3018  -21.0611
            26  C5a C    49.4957  -20.3589
            27  C1a C    50.6896  -21.0611
            28  O5a O    49.4957  -18.9543
            29  C1y C    39.7114  -21.8709
            30  O2x O    38.3663  -22.2958
            31  C1y C    38.0640  -23.6627
            32  C1y C    39.0966  -24.6080
            33  C1y C    40.4418  -24.1832
            34  C1y C    40.7441  -22.8162
            35  O1a O    42.0743  -22.3960
            36  O1a O    38.7885  -25.9977
            37  C1b C    36.7443  -24.0795
            38  O1a O    41.4676  -25.1219
            39  O1a O    35.7150  -23.1373
BOND        42
            1     1   4 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  10 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
            14   16  17 2
            15   17  18 1
            16   15  16 1
            17    5  19 2
            18   14  15 2
            19   18  19 1
            20    3  14 1
            21   14   5 1
            22   12  20 1
            23   11  21 1
            24   18  22 2
            25   17  23 1
            26   23  24 1
            27    6  25 1 #Up
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   29  13 1 #Up
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   29  34 1
            38   34  35 1 #Down
            39   32  36 1 #Down
            40   31  37 1 #Up
            41   33  38 1 #Up
            42   37  39 1
///
ENTRY       D07277                      Drug
NAME        Tetrazepam (INN);
            Myolastan (TN)
FORMULA     C16H17ClN2O
EXACT_MASS  288.1029
MOL_WEIGHT  288.772
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX07
EFFICACY    Muscle relaxant
INTERACTION  
DBLINKS     CAS: 10379-14-3
            PubChem: 51091615
            LigandBox: D07277
            NIKKAJI: J10.468J
ATOM        20
            1   C2y C    25.2000  -18.2700
            2   C8y C    24.3600  -17.1500
            3   C8y C    24.7100  -15.8200
            4   N1y N    25.9700  -15.2600
            5   N2x N    26.6000  -18.3400
            6   C5x C    27.2300  -15.8900
            7   C1x C    27.5100  -17.2200
            8   C8x C    23.7300  -14.8400
            9   C8x C    22.3300  -15.2600
            10  C8y C    22.0500  -16.5900
            11  C8x C    23.0300  -17.5700
            12  X   Cl   20.6500  -17.0100
            13  C2y C    24.5700  -19.5300
            14  C2x C    23.1700  -19.5300
            15  C1x C    22.4700  -20.7200
            16  C1x C    23.1700  -21.9800
            17  C1x C    24.5700  -21.9800
            18  C1x C    25.2700  -20.7200
            19  O5x O    28.3383  -15.0346
            20  C1a C    26.0018  -13.8604
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    6  19 2
            22    4  20 1
///
ENTRY       D07278                      Drug
NAME        Tisopurine (INN);
            Exuracid (TN)
FORMULA     C5H4N4S
EXACT_MASS  152.0157
MOL_WEIGHT  152.1771
CLASS       Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
REMARK      ATC code: M04AA02
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION  
DBLINKS     CAS: 5334-23-6
            PubChem: 51091616
            LigandBox: D07278
            NIKKAJI: J10.584H
ATOM        10
            1   C8x C    20.9300  -17.5700
            2   N5x N    20.9300  -16.1700
            3   C8y C    19.7400  -15.4700
            4   C8y C    18.4800  -16.1700
            5   C8y C    18.4800  -17.5700
            6   N4x N    19.7400  -18.3400
            7   C8x C    17.1500  -15.7500
            8   N5x N    16.3800  -16.8700
            9   N4x N    17.1500  -18.0600
            10  S0  S    19.7400  -14.0700
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 2
///
ENTRY       D07279                      Drug
NAME        Isobromindione (INN)
FORMULA     C15H9BrO2
EXACT_MASS  299.9786
MOL_WEIGHT  301.1348
CLASS       Musculo-skeletal system agent
             DG02042  Uricosurics
REMARK      ATC code: M04AB04
EFFICACY    Gout suppressant, Uricosuric
INTERACTION  
DBLINKS     CAS: 1470-35-5
            PubChem: 51091617
            LigandBox: D07279
            NIKKAJI: J22.751J
ATOM        18
            1   C8y C    10.0100  -17.7800
            2   C8x C    10.0100  -19.1800
            3   C8x C    11.2224  -19.8800
            4   C8y C    12.4349  -19.1800
            5   C8y C    12.4349  -17.7800
            6   C8x C    11.2224  -17.0800
            7   C5x C    13.7664  -19.6126
            8   C1y C    14.5893  -18.4800
            9   C5x C    13.7664  -17.3474
            10  C8y C    15.9600  -18.4800
            11  C8x C    16.6600  -19.6924
            12  C8x C    18.0600  -19.6924
            13  C8x C    18.7600  -18.4800
            14  C8x C    18.0600  -17.2676
            15  C8x C    16.6600  -17.2676
            16  O5x O    14.1975  -16.0206
            17  O5x O    14.1975  -20.9394
            18  X   Br    8.7976  -17.0800
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 2
            19    7  17 2
            20    1  18 1
///
ENTRY       D07280                      Drug
NAME        Cinchophen (BAN);
            Cincain (TN)
FORMULA     C16H11NO2
EXACT_MASS  249.079
MOL_WEIGHT  249.264
REMARK      ATC code: M04AC02
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Gout suppressant
COMMENT     Name previously used: Phenylcinchoninic acid
INTERACTION  
DBLINKS     CAS: 132-60-5
            PubChem: 51091618
            LigandBox: D07280
            NIKKAJI: J5.573E
ATOM        19
            1   C8x C    22.6800  -19.1100
            2   C8x C    22.6800  -17.7100
            3   C8x C    23.8700  -17.0100
            4   C8y C    25.1300  -17.7100
            5   C8y C    25.1300  -19.1100
            6   C8x C    23.8700  -19.8100
            7   N5x N    26.3200  -17.0100
            8   C8y C    27.5100  -17.7100
            9   C8x C    27.5100  -19.1100
            10  C8y C    26.3200  -19.8100
            11  C8y C    28.7000  -17.0100
            12  C8x C    28.7000  -15.6100
            13  C8x C    29.9600  -14.9100
            14  C8x C    31.1500  -15.6100
            15  C8x C    31.1500  -17.0100
            16  C8x C    29.9600  -17.7100
            17  C6a C    26.3200  -21.2100
            18  O6a O    27.5100  -21.9100
            19  O6a O    25.1047  -21.9051
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   10  17 1
            20   17  18 1
            21   17  19 2
///
ENTRY       D07281                      Drug
NAME        Pamidronic acid (INN);
            Ribodroat (TN)
FORMULA     C3H11NO7P2
EXACT_MASS  235.0011
MOL_WEIGHT  235.0695
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Same as: C07395
            ATC code: M05BA03
            Chemical structure group: DG00782
            Product (DG00782): D00941<JP/US>
EFFICACY    Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 40391-99-9
            PubChem: 96024424
            ChEBI: 7903
            PDB-CCD: 210
            LigandBox: D07281
            NIKKAJI: J221.669H
ATOM        13
            1   C1d C    24.0800  -18.7600
            2   P1b P    22.5400  -18.7600
            3   P1b P    25.8300  -18.7600
            4   C1b C    24.0800  -17.6400
            5   O1a O    24.0800  -20.1600
            6   O1c O    21.1400  -18.7600
            7   O1c O    22.5400  -20.1600
            8   O1c O    22.5400  -17.2900
            9   O1c O    25.8300  -20.2300
            10  O1c O    25.8300  -17.2200
            11  O1c O    27.1600  -18.7600
            12  C1b C    25.0600  -17.1500
            13  N1a N    25.0600  -15.6800
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 2
            10    3  11 1
            11    4  12 1
            12   12  13 1
///
ENTRY       D07282                      Drug
NAME        Alfaxalone (INN)
FORMULA     C21H32O3
EXACT_MASS  332.2351
MOL_WEIGHT  332.477
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
REMARK      ATC code: N01AX05
EFFICACY    Anesthetic
COMMENT     Steroid
INTERACTION  
DBLINKS     CAS: 23930-19-0
            PubChem: 51091619
            PDB-CCD: EY4
            LigandBox: D07282
            NIKKAJI: J3.157G
ATOM        24
            1   C1z C    21.5680  -19.1368
            2   C1y C    21.5680  -20.5020
            3   C1x C    23.9327  -20.5020
            4   C1x C    23.9327  -19.1368
            5   C1y C    22.7503  -18.4542
            6   C1x C    20.3858  -18.4542
            7   C5x C    19.2034  -19.1368
            8   C1y C    19.2034  -20.5020
            9   C1y C    20.3858  -21.1846
            10  C1z C    18.0211  -21.1846
            11  C1y C    18.0211  -22.5498
            12  C1x C    19.2034  -23.2324
            13  C1x C    20.3858  -22.5498
            14  C1x C    16.8389  -20.5020
            15  C1x C    15.6565  -21.1846
            16  C1y C    15.6565  -22.5498
            17  C1x C    16.8389  -23.2324
            18  C5a C    22.7503  -17.0892
            19  C1a C    21.5680  -17.7716
            20  C1a C    18.0211  -19.8194
            21  O1a O    14.4541  -23.2443
            22  O5x O    18.0029  -18.4434
            23  C1a C    23.9162  -16.4158
            24  O5a O    21.5517  -16.3970
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  11 1
            21    5  18 1 #Up
            22    1  19 1 #Up
            23   10  20 1 #Up
            24   16  21 1 #Down
            25    7  22 2
            26   18  23 1
            27   18  24 2
///
ENTRY       D07283                      Drug
NAME        Esketamine (USAN/INN)
FORMULA     C13H16ClNO
EXACT_MASS  237.092
MOL_WEIGHT  237.7252
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      ATC code: N01AX14 N06AX27
            Chemical structure group: DG01829
            Product (DG01829): D10627<US>
EFFICACY    Antidepressant, NMDA receptor antagonist
COMMENT     Treatment of depression
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 33643-46-8
            PubChem: 51091620
            ChEBI: 60799
            PDB-CCD: JC9
            LigandBox: D07283
            NIKKAJI: J238.630E
ATOM        16
            1   C1z C    19.3775  -16.0455
            2   C8y C    18.1910  -16.7434
            3   C5x C    20.7733  -16.0455
            4   C1x C    18.6796  -14.8590
            5   N1b N    20.0754  -17.2319
            6   C8y C    16.9348  -16.0455
            7   C8x C    18.1910  -18.1392
            8   C1x C    21.4712  -14.7892
            9   O5x O    21.4712  -17.2319
            10  C1x C    19.3775  -13.6028
            11  C1a C    19.3775  -18.4882
            12  C8x C    15.7483  -16.7434
            13  X   Cl   16.9348  -14.6496
            14  C8x C    16.9348  -18.8371
            15  C1x C    20.7733  -13.6028
            16  C8x C    15.7483  -18.1392
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       D07284                      Drug
NAME        Butanilicaine (INN)
FORMULA     C13H19ClN2O
EXACT_MASS  254.1186
MOL_WEIGHT  254.7558
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      ATC code: N01BB05
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 3785-21-5
            PubChem: 51091621
            ChEBI: 55518
            LigandBox: D07284
            NIKKAJI: J8.254F
ATOM        17
            1   C8x C    16.4500  -17.4300
            2   C8x C    16.4500  -18.8300
            3   C8x C    17.6624  -19.5300
            4   C8y C    18.8749  -18.8300
            5   C8y C    18.8749  -17.4300
            6   C8y C    17.6624  -16.7300
            7   N1b N    20.1124  -16.7300
            8   C5a C    21.3249  -17.4300
            9   C1b C    22.5373  -16.7300
            10  N1b N    23.7497  -17.4300
            11  C1b C    24.9622  -16.7300
            12  C1b C    26.1746  -17.4300
            13  C1b C    27.3870  -16.7300
            14  C1a C    28.5995  -17.4300
            15  C1a C    17.6624  -15.3302
            16  X   Cl   20.1060  -19.5410
            17  O5a O    21.3249  -18.8298
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    6  15 1
            16    4  16 1
            17    8  17 2
///
ENTRY       D07285                      Drug
NAME        Nicomorphine (INN)
FORMULA     C29H25N3O5
EXACT_MASS  495.1794
MOL_WEIGHT  495.5259
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AA04
            Chemical structure group: DG00812
EFFICACY    Analgesic (narcotic)
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 639-48-5
            PubChem: 51091622
            LigandBox: D07285
            NIKKAJI: J7.049A
ATOM        37
            1   C1z C    25.7600  -19.0400
            2   C8y C    25.7600  -17.7800
            3   C1y C    26.9500  -19.7400
            4   C1y C    24.6400  -19.6700
            5   C1x C    26.9500  -18.4100
            6   C8y C    24.6400  -17.1500
            7   C8y C    26.9500  -17.1500
            8   C1y C    28.0000  -19.0400
            9   C2x C    26.9500  -21.0000
            10  O2x O    23.3100  -18.3400
            11  C1y C    24.6400  -21.0000
            12  C1x C    29.1200  -18.4100
            13  C8y C    24.6400  -15.8200
            14  C1x C    28.0000  -17.8500
            15  C8x C    26.9500  -15.8200
            16  N1y N    29.1200  -19.7400
            17  C2x C    25.7600  -21.7000
            18  O7a O    23.5200  -21.7000
            19  C8x C    25.8300  -15.1900
            20  O7a O    23.5200  -15.1900
            21  C1a C    30.5200  -19.7400
            22  C7a C    23.5459  -23.0998
            23  O6a O    24.7512  -23.7665
            24  C8y C    22.3276  -23.8336
            25  C8x C    21.0901  -23.1498
            26  N5x N    19.9611  -23.8725
            27  C8x C    19.9174  -25.2723
            28  C8x C    21.1549  -25.9561
            29  C8x C    22.3539  -25.2334
            30  C7a C    22.3155  -15.9035
            31  C8y C    21.1007  -15.2201
            32  O6a O    22.3311  -17.2900
            33  C8x C    21.0854  -13.7901
            34  C8x C    19.8655  -13.1031
            35  C8x C    18.6607  -13.8160
            36  N5x N    18.6759  -15.2460
            37  C8x C    19.8958  -15.9330
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1
            26   18  22 1
            27   22  23 2
            28   22  24 1
            29   24  25 1
            30   25  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   24  29 2
            35   20  30 1
            36   30  31 1
            37   30  32 2
            38   31  33 2
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   31  37 1
///
ENTRY       D07286                      Drug
NAME        Diamorphine (BAN);
            Heroin;
            Diacetylmorphine
FORMULA     C21H23NO5
EXACT_MASS  369.1576
MOL_WEIGHT  369.411
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C06534
            ATC code: N07BC06
            Chemical structure group: DG01003
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     semi-synthetic opioids
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 561-27-3
            PubChem: 51091623
            ChEBI: 27808
            LigandBox: D07286
            NIKKAJI: J6.494G
ATOM        27
            1   C1z C    18.5706  -16.7942
            2   C8y C    18.5706  -15.4597
            3   C1y C    17.3766  -17.4966
            4   C1y C    19.6944  -17.4966
            5   C1x C    19.6944  -16.1621
            6   C8y C    17.3766  -14.8276
            7   C8y C    19.6944  -14.8276
            8   O2x O    16.3231  -16.0918
            9   C1y C    17.3766  -18.8310
            10  C1y C    20.8884  -16.8644
            11  C2x C    19.6944  -18.8310
            12  C1x C    22.0122  -16.1621
            13  C8y C    17.3766  -13.4229
            14  C1x C    20.8884  -15.4597
            15  C8x C    19.6944  -13.4229
            16  C2x C    18.5004  -19.5334
            17  O7a O    16.1826  -19.5334
            18  N1y N    22.0824  -17.4966
            19  C8x C    18.5706  -12.7907
            20  O7a O    16.1826  -12.7907
            21  C7a C    14.9886  -18.8310
            22  C7a C    15.0588  -13.4229
            23  C1a C    13.8648  -19.4632
            24  O6a O    14.9886  -17.4966
            25  C1a C    13.8648  -12.7907
            26  O6a O    15.0588  -14.8276
            27  C1a C    23.4824  -17.4966
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26    6   8 1
            27   10  14 1
            28   11  16 2
            29   12  18 1
            30   15  19 2
            31   18  27 1
///
ENTRY       D07287                      Drug
NAME        Dextromoramide (BAN)
FORMULA     C25H32N2O2
EXACT_MASS  392.2464
MOL_WEIGHT  392.5338
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AC01
            Chemical structure group: DG00817
EFFICACY    Analgesic
COMMENT     Diphenylpropylamine derivative
INTERACTION  
DBLINKS     CAS: 357-56-2
            PubChem: 51091624
            ChEBI: 74274
            LigandBox: D07287
            NIKKAJI: J64.157J
ATOM        29
            1   C8x C    11.8300  -27.0200
            2   C8x C    11.8300  -28.3500
            3   C8x C    13.0200  -29.0500
            4   C8x C    14.2100  -28.3500
            5   C8y C    14.2100  -27.0200
            6   C8x C    13.0200  -26.3200
            7   C8x C    16.5900  -28.3500
            8   C8y C    16.5900  -27.0200
            9   C1d C    15.4000  -26.3200
            10  C8x C    17.7100  -29.0500
            11  C8x C    18.9000  -28.3500
            12  C8x C    18.9000  -27.0200
            13  C8x C    17.7100  -26.3200
            14  C1c C    16.6153  -25.6249
            15  C5a C    14.1847  -25.6249
            16  N1y N    14.2417  -24.2205
            17  C1b C    16.5778  -24.2212
            18  N1y N    17.7105  -23.4833
            19  C1x C    18.9968  -24.1424
            20  C1x C    20.1899  -23.4100
            21  O2x O    20.1521  -22.0105
            22  C1x C    18.9358  -21.3513
            23  C1x C    17.7427  -22.0838
            24  C1a C    17.9899  -25.6078
            25  C1x C    15.3318  -23.3825
            26  C1x C    14.8737  -22.0873
            27  C1x C    13.5003  -22.1228
            28  C1x C    13.1097  -23.4399
            29  O5a O    12.8102  -25.5941
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16    9  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   14  24 1 #Up
            27   16  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   16  28 1
            32   15  29 2
///
ENTRY       D07288                      Drug
NAME        Piritramide (INN);
            Dipidolor (TN)
FORMULA     C27H34N4O
EXACT_MASS  430.2733
MOL_WEIGHT  430.5851
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AC03
EFFICACY    Analgesic
COMMENT     Diphenylpropylamine derivative
INTERACTION  
DBLINKS     CAS: 302-41-0
            PubChem: 51091625
            LigandBox: D07288
            NIKKAJI: J5.481J
ATOM        32
            1   C8x C    13.0900  -18.6900
            2   C8x C    13.0900  -20.0900
            3   C8x C    14.3024  -20.7900
            4   C8x C    15.5149  -20.0900
            5   C8y C    15.5149  -18.6900
            6   C8x C    14.3024  -17.9900
            7   C1d C    16.7460  -17.9790
            8   C8y C    17.9512  -18.6747
            9   C8x C    17.9516  -20.0896
            10  C8x C    19.1642  -20.7893
            11  C8x C    20.3765  -20.0889
            12  C8x C    20.3760  -18.6739
            13  C8x C    19.1634  -17.9743
            14  C3b C    15.7561  -16.9890
            15  C1b C    17.8060  -17.1290
            16  C1b C    17.8060  -15.7290
            17  N1y N    18.9899  -15.0456
            18  C1x C    20.1891  -15.7383
            19  C1x C    21.4017  -15.0385
            20  C1z C    21.4020  -13.6385
            21  C1x C    20.2027  -12.9459
            22  C1x C    18.9902  -13.6456
            23  N1y N    22.8392  -13.4279
            24  C1x C    23.8584  -14.3831
            25  C1x C    25.1982  -13.9771
            26  C1x C    25.5165  -12.6137
            27  C1x C    24.4973  -11.6586
            28  C1x C    23.1575  -12.0646
            29  C5a C    21.4020  -12.2385
            30  O5a O    22.6228  -11.5335
            31  N1a N    20.2080  -11.5492
            32  N3a N    14.6729  -16.0240
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   20  29 1
            33   29  30 2
            34   29  31 1
            35   14  32 3
///
ENTRY       D07289                      Drug
NAME        Bezitramide (INN);
            Burgodin (TN)
FORMULA     C31H32N4O2
EXACT_MASS  492.2525
MOL_WEIGHT  492.6114
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AC05
EFFICACY    Analgesic
COMMENT     Diphenylpropylamine derivative
INTERACTION  
DBLINKS     CAS: 15301-48-1
            PubChem: 51091626
            LigandBox: D07289
            NIKKAJI: J8.541C
ATOM        37
            1   C8x C    17.9900  -22.8900
            2   C8x C    17.9900  -24.2900
            3   C8x C    19.1800  -24.9900
            4   C8x C    20.4400  -24.2900
            5   C8y C    20.4400  -22.8900
            6   C8x C    19.1800  -22.1900
            7   C1d C    21.6300  -22.1900
            8   C8y C    22.8200  -22.8900
            9   C8x C    22.8200  -24.2900
            10  C8x C    24.0800  -24.9900
            11  C8x C    25.2700  -24.2900
            12  C8x C    25.2700  -22.8900
            13  C8x C    24.0800  -22.1900
            14  C3b C    20.6500  -21.2100
            15  C1b C    22.6800  -21.3500
            16  C1b C    22.6800  -19.9500
            17  N1y N    23.8700  -19.2500
            18  C1x C    25.0600  -19.9500
            19  C1x C    26.3200  -19.2500
            20  C1y C    26.3200  -17.8500
            21  C1x C    25.0600  -17.1500
            22  C1x C    23.8700  -17.8500
            23  N3a N    19.6000  -20.2300
            24  N4y N    27.5266  -17.1400
            25  C8y C    28.7998  -17.6945
            26  C8y C    29.7205  -16.6549
            27  N4y N    29.0164  -15.4580
            28  C8y C    27.6605  -15.7578
            29  C8x C    29.2433  -19.0224
            30  C8x C    30.6150  -19.3023
            31  C8x C    31.5357  -18.2627
            32  C8x C    31.0923  -16.9348
            33  C5a C    29.5761  -14.1726
            34  C1b C    31.0041  -14.0115
            35  C1a C    31.8322  -15.1331
            36  O5a O    28.7410  -13.0424
            37  O5x O    26.6027  -14.8209
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   14  23 3
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   25  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   26  32 2
            37   27  33 1
            38   33  34 1
            39   34  35 1
            40   33  36 2
            41   28  37 2
///
ENTRY       D07290                      Drug
NAME        Dipyrocetyl (INN)
FORMULA     C11H10O6
EXACT_MASS  238.0477
MOL_WEIGHT  238.1935
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA09
EFFICACY    Analgesic
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 486-79-3
            PubChem: 51091627
            LigandBox: D07290
            NIKKAJI: J182.232B
ATOM        17
            1   C8y C    18.5500  -18.4800
            2   C8x C    18.5500  -19.8800
            3   C8x C    19.7624  -20.5800
            4   C8x C    20.9749  -19.8800
            5   C8y C    20.9749  -18.4800
            6   C8y C    19.7624  -17.7800
            7   C6a C    22.2060  -17.7690
            8   O6a O    23.4112  -18.4647
            9   O7a O    17.3376  -17.7800
            10  C7a C    16.1421  -18.4704
            11  C1a C    14.9547  -17.7849
            12  O7a O    19.7624  -16.3802
            13  C7a C    18.5332  -15.6703
            14  C1a C    17.3292  -16.3654
            15  O6a O    18.5334  -14.2801
            16  O6a O    16.1420  -19.8797
            17  O6a O    22.2057  -16.3801
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12    6  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   10  16 2
            17    7  17 2
///
ENTRY       D07291                      Drug
NAME        Benorilate (INN);
            Benorylate
FORMULA     C17H15NO5
EXACT_MASS  313.095
MOL_WEIGHT  313.3047
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA10
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 5003-48-5
            PubChem: 51091628
            LigandBox: D07291
            NIKKAJI: J8.794G
ATOM        23
            1   C8y C    14.9800  -18.4100
            2   C8x C    14.9800  -19.8100
            3   C8x C    16.1924  -20.5100
            4   C8x C    17.4049  -19.8100
            5   C8x C    17.4049  -18.4100
            6   C8y C    16.1924  -17.7100
            7   O7a O    13.7676  -17.7100
            8   C7a C    12.5551  -18.4100
            9   C1a C    11.3427  -17.7100
            10  C7a C    16.1924  -16.3102
            11  O7a O    17.3880  -15.6197
            12  C8y C    18.5752  -16.3051
            13  C8x C    18.5754  -17.7098
            14  C8x C    19.7879  -18.4097
            15  C8y C    21.0002  -17.7096
            16  C8x C    21.0001  -16.3049
            17  C8x C    19.7876  -15.6050
            18  N1b N    22.2127  -18.4095
            19  C5a C    23.4077  -17.7192
            20  C1a C    24.5954  -18.4048
            21  O6a O    12.5551  -19.8098
            22  O6a O    14.9632  -15.6004
            23  O5a O    23.4077  -16.3103
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22    8  21 2
            23   10  22 2
            24   19  23 2
///
ENTRY       D07292                      Drug
NAME        Guacetisal (INN);
            Prontomucil (TN)
FORMULA     C16H14O5
EXACT_MASS  286.0841
MOL_WEIGHT  286.2794
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA14
EFFICACY    Analgesic, Antipyretic, Expectorant
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 55482-89-8
            PubChem: 51091629
            LigandBox: D07292
            NIKKAJI: J11.438C
ATOM        21
            1   C8y C    11.6900   -8.4000
            2   C8x C    11.6900   -9.8000
            3   C8x C    12.8800  -10.5000
            4   C8x C    14.1400   -9.8000
            5   C8x C    14.1400   -8.4000
            6   C8y C    12.8800   -7.7000
            7   C7a C    12.8800   -6.3000
            8   O6a O    11.6900   -5.6000
            9   O7a O    14.0700   -5.6000
            10  O7a O    10.5000   -7.7000
            11  C8y C    15.2600   -6.3000
            12  C7a C     9.3100   -8.4000
            13  C1a C     8.1200   -7.7000
            14  O6a O     9.3100   -9.8000
            15  C8x C    15.2600   -7.7000
            16  C8x C    16.5200   -8.4000
            17  C8x C    17.7100   -7.7000
            18  C8x C    17.7100   -6.3000
            19  C8y C    16.5200   -5.6000
            20  O2a O    16.5200   -4.2000
            21  C1a C    17.7100   -3.5000
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    1  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   11  19 1
            21   19  20 1
            22   20  21 1
///
ENTRY       D07293            Mixture   Drug
NAME        Imidazole salicylate (INN);
            Selezen (TN)
FORMULA     C7H6O3. C3H4N2
EXACT_MASS  206.0691
MOL_WEIGHT  206.198
COMPONENT   Imidazole [CPD:C01589], Salicylic acid [DR:D00097]
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: N02BA16
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 36364-49-5
            PubChem: 51091630
            LigandBox: D07293
            NIKKAJI: J407.281B
ATOM        15
            1   C8x C    22.4560  -18.7434
            2   C8x C    22.4560  -20.1420
            3   C8x C    23.6671  -20.8412
            4   C8x C    24.8784  -20.1420
            5   C8y C    24.8784  -18.7434
            6   C8y C    23.6671  -18.0441
            7   C6a C    23.6671  -16.6457
            8   O6a O    22.4392  -15.9366
            9   O6a O    24.8615  -15.9561
            10  O1a O    26.1082  -18.0331
            11  C8x C    16.3100  -18.1300
            12  C8x C    16.7300  -19.4600
            13  N5x N    18.1300  -19.4600
            14  C8x C    18.5500  -18.1300
            15  N4x N    17.4300  -17.2900
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 1
///
ENTRY       D07294                      Drug
NAME        Propacetamol (INN)
FORMULA     C14H20N2O3
EXACT_MASS  264.1474
MOL_WEIGHT  264.3202
CLASS       Anti-inflammatory
             DG01981  Anilide derivative, anti-inflammatory
REMARK      ATC code: N02BE05
            Chemical structure group: DG00828
EFFICACY    Analgesic, Antipyretic
COMMENT     Aniline derivative
            Active form of prodrug: Acetaminophen [DR:D00217]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
DBLINKS     CAS: 66532-85-2
            PubChem: 51091631
            LigandBox: D07294
            NIKKAJI: J32.504J
ATOM        19
            1   C8x C    29.9600  -19.2500
            2   C8y C    29.9600  -17.8500
            3   C8x C    28.7700  -17.1500
            4   C8x C    27.5800  -17.8500
            5   C8y C    27.5800  -19.2500
            6   C8x C    28.7700  -19.9500
            7   O7a O    26.3200  -19.9500
            8   C7a C    25.1300  -19.2500
            9   C1b C    23.8700  -19.9500
            10  N1c N    22.6800  -19.2500
            11  C1b C    21.4900  -19.9500
            12  C1a C    20.2300  -19.2500
            13  N1b N    31.1500  -17.1500
            14  C5a C    32.4100  -17.8500
            15  C1a C    33.6000  -17.1500
            16  O5a O    32.4100  -19.2500
            17  O6a O    25.1300  -17.8500
            18  C1b C    22.6800  -17.8500
            19  C1a C    21.4676  -17.1500
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17    8  17 2
            18   10  18 1
            19   18  19 1
///
ENTRY       D07295                      Drug
NAME        Viminol (INN)
FORMULA     C21H31ClN2O
EXACT_MASS  362.2125
MOL_WEIGHT  362.9366
REMARK      ATC code: N02BG05
            Chemical structure group: DG00829
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 21363-18-8
            PubChem: 51091632
            LigandBox: D07295
            NIKKAJI: J12.817A
ATOM        25
            1   C8x C    20.8953  -15.9192
            2   C8x C    20.8953  -17.3152
            3   C8y C    22.1042  -18.0132
            4   C8y C    23.3132  -17.3152
            5   C8x C    23.3132  -15.9192
            6   C8x C    22.1042  -15.2212
            7   C1b C    24.5407  -18.0241
            8   X   Cl   22.1042  -19.4089
            9   N4y N    24.5407  -19.4201
            10  C8x C    23.4063  -20.2444
            11  C8x C    23.8398  -21.5781
            12  C8x C    25.2420  -21.5780
            13  C8y C    25.6753  -20.2443
            14  C1c C    26.8505  -19.5487
            15  C1b C    28.0595  -20.2467
            16  N1c N    29.2684  -19.5487
            17  C1c C    30.4773  -20.2467
            18  C1b C    31.6863  -19.5487
            19  C1a C    32.8952  -20.2467
            20  O1a O    26.9130  -18.1529
            21  C1c C    29.2684  -18.1528
            22  C1b C    30.4794  -17.4536
            23  C1a C    31.6724  -18.1426
            24  C1a C    30.4773  -21.6426
            25  C1a C    28.0398  -17.4437
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     3   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  20 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   17  24 1
            26   21  25 1
///
ENTRY       D07296                      Drug
NAME        Flumedroxone (INN)
FORMULA     C22H29F3O3
EXACT_MASS  398.2069
MOL_WEIGHT  398.4591
REMARK      ATC code: N02CB01
EFFICACY    Antimigraine
COMMENT     Steroidal
DBLINKS     CAS: 15687-21-5
            PubChem: 51091633
            LigandBox: D07296
            NIKKAJI: J16.173J
ATOM        28
            1   C1y C    28.6300  -19.0400
            2   C1y C    27.4400  -19.7400
            3   C1z C    28.6300  -17.7100
            4   C1x C    31.0800  -19.1100
            5   C1y C    26.2500  -19.1100
            6   C1x C    27.4400  -21.1400
            7   C1z C    29.8900  -17.0100
            8   C1x C    27.4400  -17.0100
            9   C1a C    28.6300  -16.3100
            10  C1x C    31.0800  -17.7100
            11  C1z C    25.0600  -19.8100
            12  C1x C    26.2500  -17.7100
            13  C1y C    26.2500  -21.8400
            14  C5a C    29.8900  -15.6800
            15  O1a O    30.8000  -16.5200
            16  C2y C    25.0600  -21.1400
            17  C1x C    23.8700  -19.1100
            18  C1a C    25.0600  -18.4100
            19  C1a C    31.0100  -14.9800
            20  O5a O    28.7000  -14.9800
            21  C2x C    23.8700  -21.8400
            22  C1x C    22.6800  -19.8100
            23  C5x C    22.6800  -21.1400
            24  O5x O    21.5600  -21.8400
            25  C1d C    26.2500  -23.2400
            26  X   F    24.9200  -23.2400
            27  X   F    26.2500  -24.6400
            28  X   F    27.6500  -23.2400
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   17  22 1
            22   21  23 1
            23   23  24 2
            24    7  10 1
            25    8  12 1
            26   13  16 1
            27   22  23 1
            28   13  25 1 #Down
            29   25  26 1
            30   25  27 1
            31   25  28 1
///
ENTRY       D07297                      Drug
NAME        Iprazochrome (INN);
            Divascan (TN)
FORMULA     C12H16N4O3
EXACT_MASS  264.1222
MOL_WEIGHT  264.2804
REMARK      ATC code: N02CX03
EFFICACY    Antimigraine
DBLINKS     CAS: 7248-21-7
            PubChem: 51091634
            LigandBox: D07297
            NIKKAJI: J9.648B
ATOM        19
            1   C5x C    16.8700  -16.3800
            2   C2y C    16.8700  -17.7800
            3   C2x C    18.0824  -18.4800
            4   C2y C    19.2949  -17.7800
            5   C2y C    19.2949  -16.3800
            6   C2x C    18.0824  -15.6800
            7   C1y C    20.6264  -18.2126
            8   C1x C    21.4493  -17.0800
            9   N1y N    20.6264  -15.9474
            10  C1c C    21.0575  -14.6206
            11  C1a C    22.4369  -14.3274
            12  C1a C    20.1311  -13.5915
            13  O1a O    21.0575  -19.5394
            14  O5x O    15.6576  -15.6800
            15  N2b N    15.6576  -18.4800
            16  N1b N    14.4621  -17.7896
            17  C5a C    13.2747  -18.4751
            18  N1a N    12.0835  -17.7871
            19  O5a O    13.2745  -19.8798
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1
            14    7  13 1
            15    1  14 2
            16    2  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
///
ENTRY       D07298            Mixture   Drug
NAME        Barbexaclone (INN);
            Maliasin (TN)
FORMULA     C12H12N2O3. C10H21N
EXACT_MASS  387.2522
MOL_WEIGHT  387.5157
COMPONENT   Phenobarbital [DR:D00506],  Levopropylhexedrine
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
REMARK      ATC code: N03AA04
EFFICACY    Antiepileptic
COMMENT     Barbiturate derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 4388-82-3
            PubChem: 51091635
            LigandBox: D07298
            NIKKAJI: J220.259J
ATOM        28
            1   N1x N    19.0113  -18.7352
            2   C5x C    19.0113  -20.1329
            3   N1x N    20.2216  -20.8317
            4   C5x C    21.4321  -20.1329
            5   C1z C    21.4321  -18.7352
            6   C5x C    20.2216  -18.0364
            7   O5x O    20.2216  -16.6390
            8   O5x O    17.8010  -20.8317
            9   O5x O    22.6610  -20.8426
            10  C8y C    22.6610  -18.0255
            11  C8x C    23.8642  -18.7200
            12  C8x C    25.0744  -18.0211
            13  C8x C    25.0743  -16.6235
            14  C8x C    23.8713  -15.9289
            15  C8x C    22.6609  -16.6278
            16  C1b C    22.6611  -19.4449
            17  C1a C    24.0588  -19.4449
            18  C1x C    28.7946  -18.7352
            19  C1x C    28.7946  -20.1329
            20  C1x C    30.0049  -20.8317
            21  C1x C    31.2153  -20.1329
            22  C1y C    31.2153  -18.7352
            23  C1x C    30.0049  -18.0364
            24  C1b C    32.4507  -18.0364
            25  C1c C    33.6611  -18.7352
            26  N1b N    34.8715  -18.0364
            27  C1a C    36.0818  -18.7352
            28  C1a C    33.6611  -20.1327
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 2
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    5  16 1
            18   16  17 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   22  24 1
            26   24  25 1
            27   25  26 1 #Up
            28   26  27 1
            29   25  28 1
///
ENTRY       D07299                      Drug
NAME        Lacosamide (JAN/USAN/INN);
            Erlosamide;
            Vimpat (TN)
FORMULA     C13H18N2O3
EXACT_MASS  250.1317
MOL_WEIGHT  250.2936
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
REMARK      Therapeutic category: 1139
            ATC code: N03AX18
            Product: D07299<JP/US>
EFFICACY    Antiepileptic, Pain relief (neuropathic)
COMMENT     Treatment of epilepsy and neuropathic pain
TARGET      SCN3A [HSA:6328] [KO:K04836]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
DBLINKS     CAS: 175481-36-4
            PubChem: 51091636
            LigandBox: D07299
ATOM        18
            1   C8y C    21.1332  -17.9117
            2   C1b C    22.3451  -17.2121
            3   N1b N    23.5571  -17.9117
            4   C5a C    24.7689  -17.2121
            5   C1c C    25.9808  -17.9117
            6   C1b C    27.1927  -17.2121
            7   O2a O    28.4046  -17.9117
            8   C8x C    19.9214  -17.2121
            9   C8x C    18.7094  -17.9117
            10  C8x C    18.7094  -19.3111
            11  C8x C    19.9214  -20.0108
            12  C8x C    21.1332  -19.3111
            13  O5a O    24.7689  -15.8127
            14  N1b N    25.9808  -19.3110
            15  C1a C    29.6205  -17.2098
            16  C5a C    24.7564  -20.0179
            17  C1a C    23.5627  -19.3285
            18  O5a O    24.7562  -21.4198
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    1  12 1
            13    4  13 2
            14    5  14 1 #Up
            15    7  15 1
            16   14  16 1
            17   16  17 1
            18   16  18 2
///
ENTRY       D07300                      Drug
NAME        Beclamide (INN)
FORMULA     C10H12ClNO
EXACT_MASS  197.0607
MOL_WEIGHT  197.6614
REMARK      ATC code: N03AX30
EFFICACY    Anticonvulsant
INTERACTION  
DBLINKS     CAS: 501-68-8
            PubChem: 51091637
            LigandBox: D07300
            NIKKAJI: J6.194H
ATOM        13
            1   C8x C    12.4600  -16.4500
            2   C8x C    12.4600  -17.8500
            3   C8x C    13.6724  -18.5500
            4   C8x C    14.8849  -17.8500
            5   C8y C    14.8849  -16.4500
            6   C8x C    13.6724  -15.7500
            7   C1b C    16.1224  -15.7500
            8   N1b N    17.3349  -16.4500
            9   C5a C    18.5473  -15.7500
            10  C1b C    19.7597  -16.4500
            11  C1b C    20.9722  -15.7500
            12  X   Cl   22.1846  -16.4500
            13  O5a O    18.5473  -14.3500
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 2
///
ENTRY       D07301                      Drug
NAME        Phenglutarimide (INN)
FORMULA     C17H24N2O2
EXACT_MASS  288.1838
MOL_WEIGHT  288.3847
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA09
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 1156-05-4
            PubChem: 51091638
            LigandBox: D07301
            NIKKAJI: J7.288E
ATOM        21
            1   C5x C    23.4487  -16.0284
            2   C1x C    23.4487  -17.4282
            3   C1x C    24.6610  -18.1282
            4   C1z C    25.8734  -17.4282
            5   C5x C    25.8734  -16.0284
            6   N1x N    24.6610  -15.3284
            7   O5x O    22.2364  -15.3284
            8   O5x O    27.1044  -15.3174
            9   C1b C    27.2733  -17.4282
            10  C8y C    26.2372  -18.7865
            11  C1b C    27.9792  -18.6514
            12  N1c N    29.3978  -18.6520
            13  C1b C    30.1133  -17.4147
            14  C1b C    30.0827  -19.8392
            15  C1a C    31.4979  -17.4158
            16  C1a C    31.4976  -19.8400
            17  C8x C    25.5907  -19.9950
            18  C8x C    26.3223  -21.1886
            19  C8x C    27.7218  -21.2218
            20  C8x C    28.3764  -19.9458
            21  C8x C    27.6448  -18.7522
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     5   8 2
            9     4   9 1
            10    4  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   14  16 1
            17   10  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   10  21 1
///
ENTRY       D07302                      Drug
NAME        Bornaprine (INN)
FORMULA     C21H31NO2
EXACT_MASS  329.2355
MOL_WEIGHT  329.4763
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA11
EFFICACY    Antiparkinsonian
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 20448-86-6
            PubChem: 51091639
            LigandBox: D07302
            NIKKAJI: J10.942H
ATOM        24
            1   C1x C    11.5500  -15.8900
            2   C1x C    11.5500  -17.2900
            3   C1y C    12.7624  -17.9900
            4   C1x C    13.9749  -17.2900
            5   C1z C    13.9749  -15.8900
            6   C1y C    12.7624  -15.1900
            7   C8y C    13.9749  -14.4900
            8   C7a C    15.1873  -16.5900
            9   O7a O    16.4024  -15.8900
            10  C1b C    17.6149  -16.5900
            11  C1b C    18.8273  -15.8900
            12  C1b C    20.0397  -16.5900
            13  N1c N    21.2522  -15.8900
            14  C8x C    15.2060  -13.7790
            15  C8x C    15.2058  -12.3790
            16  C8x C    13.9933  -11.6792
            17  C8x C    12.7622  -12.3902
            18  C8x C    12.7624  -13.7902
            19  O6a O    15.1867  -17.9900
            20  C1b C    22.4853  -16.6022
            21  C1b C    21.2523  -14.4903
            22  C1a C    22.4855  -13.7781
            23  C1a C    23.6915  -15.9060
            24  C1x C    12.0624  -16.4024
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    7  18 1
            20    8  19 2
            21   13  20 1
            22   13  21 1
            23   21  22 1
            24   20  23 1
            25    6  24 1
            26   24   3 1
///
ENTRY       D07303                      Drug
NAME        Tropatepine (INN)
FORMULA     C22H23NS
EXACT_MASS  333.1551
MOL_WEIGHT  333.4897
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA12
            Chemical structure group: DG00858
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Atropine [CPD:C01479] derivative; Tricyclic compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 27574-24-9
            PubChem: 51091640
            LigandBox: D07303
            NIKKAJI: J9.902C
ATOM        24
            1   C1x C    18.6962  -14.3526
            2   C1x C    19.0024  -13.2398
            3   C1y C    19.8328  -13.9227
            4   C1y C    20.2091  -12.8099
            5   N1y N    19.0672  -11.4337
            6   C1x C    21.6212  -13.9242
            7   C1x C    21.4013  -12.7876
            8   C2y C    22.5935  -14.4939
            9   C1a C    18.3836  -10.2786
            10  C2y C    22.5781  -15.9545
            11  C8y C    23.7595  -16.5475
            12  C8y C    24.0416  -17.8435
            13  S2x S    23.2091  -18.8634
            14  C8y C    21.3700  -16.5210
            15  C1x C    21.8808  -18.8576
            16  C8y C    21.0643  -17.8114
            17  C8x C    20.4056  -15.6113
            18  C8x C    19.1356  -15.9916
            19  C8x C    18.8298  -17.2820
            20  C8x C    19.7943  -18.1918
            21  C8x C    25.3043  -18.2471
            22  C8x C    26.2854  -17.3552
            23  C8x C    26.0034  -16.0593
            24  C8x C    24.7405  -15.6557
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     4   5 1
            9     7   8 1
            10    5   9 1
            11   12  13 1
            12   10  14 1
            13   13  15 1
            14   11  12 1
            15   14  16 1
            16   10  11 1
            17   15  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 2
            23   12  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   11  24 2
            28    8  10 2
///
ENTRY       D07304                      Drug
NAME        Melevodopa (INN)
FORMULA     C10H13NO4
EXACT_MASS  211.0845
MOL_WEIGHT  211.2145
REMARK      ATC code: N04BA04
EFFICACY    Antiparkinsonian
COMMENT     Active form of prodrug: Levodopa [DR:D00059]
DBLINKS     CAS: 7101-51-1
            PubChem: 51091641
            LigandBox: D07304
            NIKKAJI: J33.787K
ATOM        15
            1   C8y C    14.9800  -16.1700
            2   C8y C    14.9800  -17.5700
            3   C8x C    16.1700  -18.2700
            4   C8x C    17.4300  -17.5700
            5   C8y C    17.4300  -16.1700
            6   C8x C    16.1700  -15.4700
            7   C1b C    18.6200  -15.4700
            8   C1c C    19.8800  -16.1700
            9   C7a C    21.0700  -15.4700
            10  O7a O    22.3300  -16.1700
            11  O6a O    21.0700  -14.0700
            12  N1a N    19.8800  -17.5700
            13  C1a C    23.5200  -15.4700
            14  O1a O    13.7900  -18.2700
            15  O1a O    13.7900  -15.4700
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1 #Up
            13   10  13 1
            14    2  14 1
            15    1  15 1
///
ENTRY       D07305                      Drug
NAME        Piribedil (INN);
            Trivastal (TN)
FORMULA     C16H18N4O2
EXACT_MASS  298.143
MOL_WEIGHT  298.3397
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
REMARK      ATC code: N04BC08
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 3605-01-4
            PubChem: 51091642
            LigandBox: D07305
            NIKKAJI: J8.178G
ATOM        22
            1   C1x C    14.4200  -16.8700
            2   N1y N    14.4200  -18.2700
            3   C1x C    15.6324  -18.9700
            4   C1x C    16.8449  -18.2700
            5   N1y N    16.8449  -16.8700
            6   C1x C    15.6324  -16.1700
            7   C1b C    18.0760  -16.1590
            8   C8y C    19.2811  -16.8547
            9   C8x C    19.2816  -18.2696
            10  C8x C    20.4942  -18.9693
            11  C8y C    21.7064  -18.2689
            12  C8y C    21.7060  -16.8540
            13  C8x C    20.4934  -16.1543
            14  O2x O    23.0523  -18.7058
            15  C1x C    23.8836  -17.5608
            16  O2x O    23.0516  -16.4163
            17  C8y C    13.2076  -18.9700
            18  N5x N    12.0121  -18.2796
            19  C8x C    10.7996  -18.9794
            20  C8x C    10.7994  -20.3794
            21  C8x C    11.9949  -21.0698
            22  N5x N    13.2074  -20.3700
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19    2  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
///
ENTRY       D07306                      Drug
NAME        Budipine (INN)
FORMULA     C21H27N
EXACT_MASS  293.2144
MOL_WEIGHT  293.4458
REMARK      ATC code: N04BX03
            Chemical structure group: DG00866
EFFICACY    Antiparkinsonian
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
DBLINKS     CAS: 57982-78-2
            PubChem: 51091643
            LigandBox: D07306
            NIKKAJI: J14.641B
ATOM        22
            1   C8x C    15.4000  -18.4100
            2   C8x C    15.4000  -19.8100
            3   C8x C    16.6124  -20.5100
            4   C8x C    17.8249  -19.8100
            5   C8y C    17.8249  -18.4100
            6   C8x C    16.6124  -17.7100
            7   C1z C    19.0560  -17.6990
            8   C8y C    20.2612  -18.3947
            9   C8x C    20.2616  -19.8096
            10  C8x C    21.4742  -20.5093
            11  C8x C    22.6865  -19.8089
            12  C8x C    22.6860  -18.3939
            13  C8x C    21.4734  -17.6943
            14  C1x C    20.2516  -17.0086
            15  C1x C    20.2515  -15.6086
            16  N1y N    19.0390  -14.9087
            17  C1x C    17.8434  -15.5991
            18  C1x C    17.8435  -16.9991
            19  C1d C    19.0389  -13.5100
            20  C1a C    19.0389  -12.1100
            21  C1a C    17.6400  -13.5101
            22  C1a C    20.4400  -13.5099
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    7  18 1
            21   16  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
///
ENTRY       D07307                      Drug
NAME        Cyamemazine (INN);
            Tercian (TN)
FORMULA     C19H21N3S
EXACT_MASS  323.1456
MOL_WEIGHT  323.4551
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA06
            Chemical structure group: DG00872
EFFICACY    Antipsychotic, Neuroleptic
COMMENT     Phenothiazine derivative
TARGET      HTR2C [HSA:3358] [KO:K04157]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 3546-03-0
            PubChem: 51091644
            LigandBox: D07307
            NIKKAJI: J7.962F
ATOM        23
            1   C8x C    19.3159  -20.0346
            2   C8x C    19.3159  -21.4408
            3   C8x C    20.5337  -22.1440
            4   C8y C    21.7516  -21.4408
            5   C8y C    21.7516  -20.0346
            6   C8x C    20.5337  -19.3315
            7   S2x S    22.9694  -22.1440
            8   C8y C    24.1872  -21.4408
            9   C8y C    24.1872  -20.0346
            10  N4y N    22.9694  -19.3315
            11  C8x C    25.4051  -22.1440
            12  C8x C    26.6229  -21.4408
            13  C8y C    26.6229  -20.0346
            14  C8x C    25.4051  -19.3315
            15  C3b C    27.8448  -19.3292
            16  N3a N    28.9774  -18.6878
            17  C1b C    22.9694  -17.9252
            18  C1c C    24.1893  -17.2209
            19  C1a C    25.3911  -17.9150
            20  C1b C    24.1893  -15.8161
            21  N1c N    25.3907  -15.1223
            22  C1a C    26.5834  -15.8110
            23  C1a C    25.3908  -13.7068
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   13  15 1
            18   15  16 3
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
///
ENTRY       D07308                      Drug
NAME        Chlorproethazine (INN)
FORMULA     C19H23ClN2S
EXACT_MASS  346.127
MOL_WEIGHT  346.9173
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA07
            Chemical structure group: DG00873
EFFICACY    Antipsychotic, Muscle relaxant, Neuroleptic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 84-01-5
            PubChem: 51091645
            LigandBox: D07308
            NIKKAJI: J4.889E
ATOM        23
            1   C8y C    14.9800  -17.1500
            2   C8x C    14.9800  -18.5500
            3   C8x C    16.1924  -19.2500
            4   C8y C    17.4049  -18.5500
            5   C8y C    17.4049  -17.1500
            6   C8x C    16.1924  -16.4500
            7   S2x S    18.6173  -19.2500
            8   C8y C    19.8297  -18.5500
            9   C8y C    19.8297  -17.1500
            10  N4y N    18.6173  -16.4500
            11  C8x C    21.0422  -19.2500
            12  C8x C    22.2546  -18.5500
            13  C8x C    22.2546  -17.1500
            14  C8x C    21.0422  -16.4500
            15  X   Cl   13.7676  -16.4500
            16  C1b C    18.6173  -15.0500
            17  C1b C    19.8318  -14.3488
            18  C1b C    21.0283  -15.0398
            19  N1c N    22.2151  -14.3546
            20  C1b C    23.4066  -15.0428
            21  C1b C    22.2153  -12.9502
            22  C1a C    23.4088  -12.2611
            23  C1a C    24.5960  -14.3561
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    1  15 1
            18   10  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 1
            25   20  23 1
///
ENTRY       D07309                      Drug
NAME        Melperone (INN);
            Bunil (TN)
FORMULA     C16H22FNO
EXACT_MASS  263.1685
MOL_WEIGHT  263.3504
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD03
            Chemical structure group: DG00887
EFFICACY    Neuroleptic
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 3575-80-2
            PubChem: 51091646
            LigandBox: D07309
            NIKKAJI: J22.266F
ATOM        19
            1   C8x C    15.0500  -19.6000
            2   C8y C    15.0500  -21.0000
            3   C8x C    16.2624  -21.7000
            4   C8x C    17.4749  -21.0000
            5   C8y C    17.4749  -19.6000
            6   C8x C    16.2624  -18.9000
            7   C5a C    18.7124  -18.9000
            8   C1b C    19.9249  -19.6000
            9   C1b C    21.1373  -18.9000
            10  C1b C    22.3497  -19.6000
            11  N1y N    23.5622  -18.9000
            12  C1x C    24.7953  -19.6122
            13  C1x C    26.0079  -18.9124
            14  C1y C    26.0081  -17.5124
            15  C1x C    24.7750  -16.8002
            16  C1x C    23.5624  -17.5000
            17  X   F    13.8376  -21.7000
            18  O5a O    18.7186  -17.5003
            19  C1a C    27.2499  -16.7956
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    2  17 1
            19    7  18 2
            20   14  19 1
///
ENTRY       D07310                      Drug
NAME        Amisulpride (INN);
            Barhemsys (TN);
            Deniban (TN);
            Solian (TN)
FORMULA     C17H27N3O4S
EXACT_MASS  369.1722
MOL_WEIGHT  369.479
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      ATC code: N05AL05
            Product: D07310<US>
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 71675-85-9
            PubChem: 51091647
            ChEBI: 64045
            LigandBox: D07310
            NIKKAJI: J18.603A
ATOM        25
            1   C8y C    18.0600  -17.5000
            2   C8y C    18.0600  -16.1000
            3   C8x C    19.3200  -15.4000
            4   C8y C    20.5100  -16.1000
            5   C8y C    20.5100  -17.5000
            6   C8x C    19.3200  -18.2000
            7   S4a S    16.8700  -18.2000
            8   C5a C    21.7700  -18.2000
            9   N1b N    22.9600  -17.5000
            10  C1b C    24.2200  -18.2000
            11  O5a O    21.7700  -19.6000
            12  O2a O    21.7700  -15.4000
            13  C1a C    21.7700  -14.0000
            14  N1a N    16.8700  -15.4000
            15  O3c O    17.5700  -19.3900
            16  C1b C    15.7500  -18.9000
            17  O3c O    16.1700  -17.0100
            18  C1a C    14.4900  -18.2700
            19  C1y C    25.4207  -17.4801
            20  N1y N    26.5581  -18.3012
            21  C1x C    27.6865  -17.4763
            22  C1x C    27.2507  -16.1483
            23  C1x C    25.8529  -16.1523
            24  C1b C    26.5615  -19.6696
            25  C1a C    27.7519  -20.3533
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    4  12 1
            13   12  13 1
            14    2  14 1
            15    7  15 2
            16    7  16 1
            17    7  17 2
            18   16  18 1
            19   10  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  23 1
            25   20  24 1
            26   24  25 1
///
ENTRY       D07311                      Drug
NAME        Veralipride (INN);
            Agreal (TN)
FORMULA     C17H25N3O5S
EXACT_MASS  383.1515
MOL_WEIGHT  383.4625
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      ATC code: N05AL06
EFFICACY    Neuroleptic
COMMENT     Benzamide derivative
INTERACTION  
DBLINKS     CAS: 66644-81-3
            PubChem: 51091648
            LigandBox: D07311
            NIKKAJI: J19.193K
ATOM        26
            1   C8y C    14.4200  -16.8700
            2   C8x C    14.4200  -15.4700
            3   C8y C    15.6800  -14.7700
            4   C8y C    16.8700  -15.4700
            5   C8y C    16.8700  -16.8700
            6   C8x C    15.6800  -17.5700
            7   S4a S    13.2300  -17.5700
            8   O2a O    15.6800  -13.3700
            9   O2a O    18.1300  -14.7000
            10  C1a C    14.4200  -12.6000
            11  C1a C    18.1300  -13.4400
            12  C5a C    18.1300  -17.5700
            13  N1b N    19.3200  -16.8700
            14  C1b C    20.5100  -17.5700
            15  C1y C    21.7000  -16.8700
            16  O5a O    18.1300  -18.9700
            17  O3c O    12.5300  -16.3100
            18  O3c O    13.9300  -18.7600
            19  N1a N    12.0400  -18.2700
            20  C1x C    22.1200  -15.5400
            21  C1x C    23.5900  -15.5400
            22  C1x C    24.0100  -16.9400
            23  N1y N    22.8200  -17.7100
            24  C1b C    22.8200  -19.1100
            25  C2b C    24.0100  -19.8100
            26  C2a C    25.2700  -19.1800
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     4   9 1
            10    8  10 1
            11    9  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   12  16 2
            17    7  17 2
            18    7  18 2
            19    7  19 1
            20   15  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   15  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
///
ENTRY       D07312                      Drug
NAME        Levosulpiride (INN);
            Levopraid (TN)
FORMULA     C15H23N3O4S
EXACT_MASS  341.1409
MOL_WEIGHT  341.4258
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      ATC code: N05AL07
EFFICACY    Antipsychotic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
            See [DR:D01226]
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 23672-07-3
            PubChem: 51091649
            ChEBI: 64119
            LigandBox: D07312
            NIKKAJI: J60.441K
ATOM        23
            1   C8y C    10.7800  -18.5500
            2   C8x C    10.7800  -17.1500
            3   C8x C    11.9700  -16.4500
            4   C8y C    13.2300  -17.1500
            5   C8y C    13.2300  -18.5500
            6   C8x C    11.9700  -19.2500
            7   C5a C    14.4200  -19.2500
            8   N1b N    15.6100  -18.5500
            9   O5a O    14.4200  -20.6500
            10  O2a O    14.4200  -16.4500
            11  C1b C    16.8000  -19.2500
            12  C1y C    17.9900  -18.5500
            13  C1x C    18.4100  -17.2200
            14  C1x C    19.8100  -17.2200
            15  C1x C    20.3000  -18.5500
            16  N1y N    19.1800  -19.3900
            17  C1b C    19.1800  -20.7900
            18  C1a C    20.3700  -21.4900
            19  S4a S     9.5900  -19.2500
            20  N1a N     8.3300  -19.9500
            21  O3c O     8.8900  -18.0600
            22  O3c O    10.5700  -20.2300
            23  C1a C    14.4200  -15.0500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11    8  11 1
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20    1  19 1
            21   19  20 1
            22   19  21 2
            23   19  22 2
            24   10  23 1
///
ENTRY       D07313                      Drug
NAME        Prothipendyl (INN)
FORMULA     C16H19N3S
EXACT_MASS  285.13
MOL_WEIGHT  285.4072
REMARK      ATC code: N05AX07
            Chemical structure group: DG00904
EFFICACY    Neuroleptic
COMMENT     Azaphenothiazine derivative
INTERACTION  
DBLINKS     CAS: 303-69-5
            PubChem: 51091650
            LigandBox: D07313
            NIKKAJI: J5.491G
ATOM        20
            1   C8x C    12.8100  -17.6400
            2   C8x C    12.8100  -19.0400
            3   C8x C    14.0224  -19.7400
            4   C8y C    15.2349  -19.0400
            5   C8y C    15.2349  -17.6400
            6   C8x C    14.0224  -16.9400
            7   S2x S    16.4473  -19.7400
            8   C8y C    17.6597  -19.0400
            9   C8y C    17.6597  -17.6400
            10  N4y N    16.4473  -16.9400
            11  C8x C    18.8722  -19.7400
            12  C8x C    20.0846  -19.0400
            13  C8x C    20.0846  -17.6400
            14  N5x N    18.8722  -16.9400
            15  C1b C    16.4473  -15.5400
            16  C1b C    17.6618  -14.8388
            17  C1b C    18.8583  -15.5298
            18  N1c N    20.0451  -14.8446
            19  C1a C    21.2366  -15.5328
            20  C1a C    20.0453  -13.4402
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       D07314                      Drug
NAME        Pinazepam (INN);
            Domar (TN)
FORMULA     C18H13ClN2O
EXACT_MASS  308.0716
MOL_WEIGHT  308.7616
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA14
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 52463-83-9
            PubChem: 51091651
            LigandBox: D07314
            NIKKAJI: J9.933C
ATOM        22
            1   C8y C    33.4370  -17.4095
            2   N1y N    34.6922  -16.7987
            3   C5x C    35.9602  -17.3934
            4   C1x C    36.2819  -18.7458
            5   C8y C    33.1374  -18.7863
            6   N2x N    35.4252  -19.8563
            7   C2y C    34.0239  -19.8703
            8   C8x C    32.4011  -16.4677
            9   C8x C    31.0676  -16.8939
            10  C8y C    30.7680  -18.2707
            11  C8x C    31.8039  -19.2125
            12  X   Cl   29.4638  -18.6878
            13  C8y C    33.4261  -21.1478
            14  C8x C    32.0600  -21.1450
            15  C8x C    31.3602  -22.3576
            16  C8x C    32.0604  -23.5699
            17  C8x C    33.4259  -23.5697
            18  C8x C    34.1257  -22.3572
            19  C1b C    34.7423  -15.4002
            20  C3b C    35.9616  -14.7532
            21  C3a C    37.2480  -14.1765
            22  O5x O    37.0747  -16.4873
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13   10  12 1
            14    7  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    2  19 1
            22   19  20 1
            23   20  21 3
            24    3  22 2
///
ENTRY       D07315                      Drug
NAME        Camazepam (INN)
FORMULA     C19H18ClN3O3
EXACT_MASS  371.1037
MOL_WEIGHT  371.8175
CLASS       Neuropsychiatric agent
             DG01914  Anxiolytics, benzodiazepine derivatives
REMARK      ATC code: N05BA15
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 36104-80-0
            PubChem: 51091652
            LigandBox: D07315
            NIKKAJI: J19.779C
ATOM        26
            1   C8y C    21.2800  -17.4300
            2   N1y N    22.5400  -16.8000
            3   C5x C    23.8000  -17.3600
            4   C1y C    24.1500  -18.6900
            5   C8y C    21.0700  -18.8300
            6   N2x N    23.3800  -19.8800
            7   C2y C    21.9800  -19.8800
            8   C8x C    20.2300  -16.5200
            9   C8x C    18.9000  -17.0100
            10  C8y C    18.6900  -18.3400
            11  C8x C    19.7400  -19.2500
            12  X   Cl   17.3600  -18.8300
            13  C8y C    21.4200  -21.1400
            14  C8x C    20.0200  -21.1400
            15  C8x C    19.3200  -22.4000
            16  C8x C    20.0900  -23.5900
            17  C8x C    21.4200  -23.5900
            18  C8x C    22.1200  -22.3300
            19  C1a C    22.5400  -15.4000
            20  O5x O    24.8500  -16.4500
            21  O7a O    25.5500  -18.9700
            22  C7a C    26.7400  -18.2700
            23  N1c N    27.9300  -18.9700
            24  O6a O    26.7400  -16.8700
            25  C1a C    29.1481  -18.2799
            26  C1a C    27.9186  -20.3700
BOND        28
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13   10  12 1
            14    7  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    2  19 1
            22    3  20 2
            23    4  21 1
            24   22  23 1
            25   22  21 1
            26   22  24 2
            27   23  25 1
            28   23  26 1
///
ENTRY       D07316                      Drug
NAME        Captodiame (BAN)
FORMULA     C21H29NS2
EXACT_MASS  359.1741
MOL_WEIGHT  359.5917
REMARK      ATC code: N05BB02
EFFICACY    Antianxiety, Tranquilizer, Sedative
COMMENT     Diphenylmethane derivative
TARGET      HTR2C [HSA:3358] [KO:K04157]
            SIGMAR1 [HSA:10280] [KO:K20719]
            DRD3 [HSA:1814] [KO:K04146]
INTERACTION  
DBLINKS     CAS: 486-17-9
            PubChem: 51091653
            LigandBox: D07316
            NIKKAJI: J6.007K
ATOM        24
            1   C8x C    13.7900  -18.4800
            2   C8x C    13.7900  -19.8800
            3   C8x C    15.0024  -20.5800
            4   C8x C    16.2149  -19.8800
            5   C8y C    16.2149  -18.4800
            6   C8x C    15.0024  -17.7800
            7   C1c C    17.4460  -17.7690
            8   C8y C    18.6512  -18.4647
            9   S2a S    17.4457  -16.3801
            10  C1b C    16.2214  -15.6734
            11  C1b C    15.0203  -16.3673
            12  N1c N    13.8355  -15.6835
            13  C1a C    12.6432  -16.3724
            14  C1a C    13.8352  -14.2802
            15  C8x C    18.6516  -19.8796
            16  C8x C    19.8642  -20.5793
            17  C8y C    21.0765  -19.8789
            18  C8x C    21.0760  -18.4639
            19  C8x C    19.8634  -17.7643
            20  S2a S    22.2847  -20.5760
            21  C1b C    23.4766  -19.8873
            22  C1b C    24.6661  -20.5736
            23  C1b C    25.8559  -19.8860
            24  C1a C    27.0465  -20.5729
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    8  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20    8  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
///
ENTRY       D07317                      Drug
NAME        Emylcamate (INN)
FORMULA     C7H15NO2
EXACT_MASS  145.1103
MOL_WEIGHT  145.1995
CLASS       Neuropsychiatric agent
             DG02007  Antianxiety, carbamate derivatives
REMARK      ATC code: N05BC03
EFFICACY    Antianxiety
COMMENT     Carbamate derivative
INTERACTION  
DBLINKS     CAS: 78-28-4
            PubChem: 51091654
            LigandBox: D07317
            NIKKAJI: J4.219F
ATOM        10
            1   C1a C    15.7500  -17.3600
            2   C1b C    16.9624  -16.6600
            3   C1d C    18.1749  -17.3600
            4   C1b C    19.3873  -16.6600
            5   C1a C    20.5997  -17.3600
            6   O7a O    18.1749  -18.7598
            7   C1a C    18.1749  -15.9602
            8   C7a C    19.4061  -19.4708
            9   N1a N    20.6111  -18.7752
            10  O6a O    19.4059  -20.8599
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     3   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D07318                      Drug
NAME        Mephenoxalone (INN);
            Dorsiflex (TN)
FORMULA     C11H13NO4
EXACT_MASS  223.0845
MOL_WEIGHT  223.2252
REMARK      ATC code: N05BX01
EFFICACY    Antianxiety, Muscle relaxant
INTERACTION  
DBLINKS     CAS: 70-07-5
            PubChem: 51091655
            LigandBox: D07318
            NIKKAJI: J4.872K
ATOM        16
            1   C8y C    25.1300  -19.1800
            2   C8x C    23.9400  -19.8800
            3   O2a O    26.3200  -19.8800
            4   C8y C    25.1300  -17.7800
            5   C8x C    22.6800  -19.1800
            6   C1b C    27.5800  -19.1800
            7   C8x C    23.9400  -17.0800
            8   C8x C    22.6800  -17.7800
            9   C1y C    28.7700  -19.8800
            10  O7x O    29.8900  -19.0400
            11  C1x C    29.1900  -21.2100
            12  C7x C    31.0100  -19.8800
            13  N1x N    30.5900  -21.2100
            14  O6a O    32.2700  -19.1800
            15  O2a O    26.3453  -17.0849
            16  C1a C    27.5337  -17.7777
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14    7   8 1
            15   12  13 1
            16    4  15 1
            17   15  16 1
///
ENTRY       D07319                      Drug
NAME        Gedocarnil (INN)
FORMULA     C23H21ClN2O4
EXACT_MASS  424.119
MOL_WEIGHT  424.8768
REMARK      ATC code: N05BX02
EFFICACY    Antianxiety
INTERACTION  
DBLINKS     CAS: 109623-97-4
            PubChem: 51091656
            ChEBI: 177565
            LigandBox: D07319
ATOM        30
            1   C8y C    17.9900  -19.3200
            2   C8y C    17.9900  -17.9200
            3   C8y C    19.3200  -17.5000
            4   C8y C    20.1600  -18.6200
            5   N4x N    19.3200  -19.7400
            6   C8x C    16.7300  -20.0200
            7   C8x C    15.5400  -19.3200
            8   C8x C    15.5400  -17.9200
            9   C8y C    16.7300  -17.2200
            10  O2a O    16.7300  -15.8200
            11  C8y C    15.5400  -15.1200
            12  C8x C    14.3500  -15.8200
            13  C8x C    13.1600  -15.1200
            14  C8y C    13.1600  -13.7200
            15  C8x C    14.3500  -13.0200
            16  C8x C    15.5400  -13.7200
            17  X   Cl   11.9000  -13.0200
            18  C8y C    19.8800  -16.2400
            19  C8y C    21.2800  -16.0300
            20  N5x N    22.1200  -17.2200
            21  C8x C    21.5600  -18.4800
            22  C1b C    19.0400  -15.1200
            23  C7a C    21.8400  -14.7700
            24  O7a O    23.2400  -14.7700
            25  O6a O    21.0700  -13.5800
            26  C1c C    23.9351  -15.9853
            27  C1a C    25.3397  -15.9911
            28  C1a C    23.2422  -17.1737
            29  O2a O    17.7118  -15.1427
            30  C1a C    16.9806  -13.9250
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20    3  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24    4  21 2
            25   18  22 1
            26   19  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   26  27 1
            31   26  28 1
            32   22  29 1
            33   29  30 1
///
ENTRY       D07320                      Drug
NAME        Etifoxine (INN/BAN)
FORMULA     C17H17ClN2O
EXACT_MASS  300.1029
MOL_WEIGHT  300.7827
REMARK      ATC code: N05BX03
            Chemical structure group: DG00914
EFFICACY    Antianxiety, Tranquilizer
INTERACTION  
DBLINKS     CAS: 21715-46-8
            PubChem: 51091657
            LigandBox: D07320
            NIKKAJI: J11.155D
ATOM        21
            1   C8x C    15.6800  -16.3100
            2   C8y C    15.6800  -17.7100
            3   C8x C    16.8924  -18.4100
            4   C8y C    18.1049  -17.7100
            5   C8y C    18.1049  -16.3100
            6   C8x C    16.8924  -15.6100
            7   C1z C    19.3173  -18.4100
            8   O2x O    20.5297  -17.7100
            9   C2y C    20.5297  -16.3100
            10  N2x N    19.3173  -15.6100
            11  C1a C    20.0180  -19.6236
            12  C8y C    18.6173  -19.6224
            13  C8x C    17.2202  -19.6223
            14  C8x C    16.5201  -20.8347
            15  C8x C    17.2201  -22.0472
            16  C8x C    18.6172  -22.0473
            17  C8x C    19.3172  -20.8349
            18  X   Cl   14.4676  -18.4100
            19  N1b N    21.7273  -15.6185
            20  C1b C    22.9156  -16.3045
            21  C1a C    24.1064  -15.6169
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    2  18 1
            21    9  19 1
            22   19  20 1
            23   20  21 1
///
ENTRY       D07321                      Drug
NAME        Vinylbital (INN);
            Vinylbitone
FORMULA     C11H16N2O3
EXACT_MASS  224.1161
MOL_WEIGHT  224.2563
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA08
EFFICACY    Sedative-hypnotic
COMMENT     Barubiturates
INTERACTION  
DBLINKS     CAS: 2430-49-1
            PubChem: 51091658
            LigandBox: D07321
            NIKKAJI: J7.893J
ATOM        16
            1   N1x N    11.5500  -25.2000
            2   C5x C    11.5500  -26.6000
            3   N1x N    12.7624  -27.3000
            4   C5x C    13.9749  -26.6000
            5   C1z C    13.9749  -25.2000
            6   C5x C    12.7624  -24.5000
            7   O5x O    12.7624  -23.1002
            8   O5x O    10.3376  -27.3000
            9   O5x O    15.2060  -27.3110
            10  C2b C    13.9715  -23.8003
            11  C2a C    15.2049  -23.0870
            12  C1c C    15.4000  -25.1984
            13  C1a C    16.1021  -26.4112
            14  C1b C    16.0979  -23.9864
            15  C1b C    17.4998  -23.9847
            16  C1a C    18.2124  -25.2152
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 2
            10    5  10 1
            11   10  11 2
            12    5  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
///
ENTRY       D07322                      Drug
NAME        Vinbarbital (INN)
FORMULA     C11H16N2O3
EXACT_MASS  224.1161
MOL_WEIGHT  224.2563
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA09
EFFICACY    Sedative-hypnotic
COMMENT     Barubiturates
INTERACTION  
DBLINKS     CAS: 125-42-8
            PubChem: 51091659
            LigandBox: D07322
            NIKKAJI: J5.372D
ATOM        16
            1   C1z C    26.6312  -18.5707
            2   C5x C    26.6312  -19.9723
            3   C5x C    25.4398  -17.8700
            4   C2c C    28.0327  -18.5707
            5   C1b C    26.6312  -17.1692
            6   N1x N    25.4398  -20.6731
            7   O5x O    27.8225  -20.6731
            8   N1x N    24.1784  -18.5707
            9   O5x O    25.4398  -16.4684
            10  C2b C    28.7335  -17.3794
            11  C1a C    27.8225  -16.4684
            12  C5x C    24.1784  -19.9723
            13  O5x O    22.9871  -20.6731
            14  C1b C    30.1351  -17.3908
            15  C1a C    30.8507  -16.1743
            16  C1a C    28.7104  -19.7564
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12   12  13 2
            13    8  12 1
            14   10  14 1
            15   14  15 1
            16    4  16 1
///
ENTRY       D07323                      Drug
NAME        Cyclobarbital (INN);
            Ciclobarbital (TN)
FORMULA     C12H16N2O3
EXACT_MASS  236.1161
MOL_WEIGHT  236.267
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA10
            Chemical structure group: DG00918
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
INTERACTION  
DBLINKS     CAS: 52-31-3
            PubChem: 51091660
            LigandBox: D07323
            NIKKAJI: J8.597I
ATOM        17
            1   C1x C    30.5200  -17.3600
            2   C1x C    30.5200  -15.9600
            3   C1x C    29.2600  -15.2600
            4   C1x C    28.0700  -15.9600
            5   C2y C    28.0700  -17.3600
            6   C2x C    29.2600  -18.0600
            7   C1z C    26.8800  -18.0600
            8   C5x C    25.6200  -17.4300
            9   N1x N    24.4300  -18.1300
            10  C5x C    24.4300  -19.5300
            11  N1x N    25.6900  -20.2300
            12  C5x C    26.8800  -19.4600
            13  O5x O    23.2400  -20.2300
            14  O5x O    25.6900  -16.0300
            15  C1b C    28.0924  -18.7600
            16  C1a C    29.4698  -18.7350
            17  O5x O    28.1098  -20.1290
BOND        18
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12   7 1
            10    6   1 1
            11    5   7 1
            12    1   2 1
            13   10  13 2
            14    2   3 1
            15    8  14 2
            16    7  15 1
            17   15  16 1
            18   12  17 2
///
ENTRY       D07324                      Drug
NAME        Proxibarbal (INN);
            Centralgol (TN)
FORMULA     C10H14N2O4
EXACT_MASS  226.0954
MOL_WEIGHT  226.2292
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA22
EFFICACY    Antianxiety, Antimigraine
COMMENT     Barbiturates
INTERACTION  
DBLINKS     CAS: 2537-29-3
            PubChem: 51091661
            LigandBox: D07324
            NIKKAJI: J7.606F
ATOM        16
            1   C1z C    27.6500  -18.4100
            2   C5x C    27.6500  -19.8100
            3   C5x C    26.4600  -17.7100
            4   C1b C    29.0500  -18.4100
            5   C1b C    27.6500  -17.0100
            6   N1x N    26.4600  -20.5100
            7   O5x O    28.8400  -20.5100
            8   N1x N    25.2000  -18.4100
            9   O5x O    26.4600  -16.3100
            10  C2b C    29.7500  -17.2200
            11  C1c C    28.8400  -16.3100
            12  C5x C    25.2000  -19.8100
            13  O5x O    24.0100  -20.5100
            14  C2a C    31.1500  -17.2314
            15  O1a O    28.8233  -14.9101
            16  C1a C    30.2399  -16.2906
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   12  13 2
            13    8  12 1
            14   10  14 2
            15   11  15 1
            16   11  16 1
///
ENTRY       D07325                      Drug
NAME        Chloralodol (INN);
            Chlorhexadol
FORMULA     C8H15Cl3O3
EXACT_MASS  264.0087
MOL_WEIGHT  265.5619
REMARK      ATC code: N05CC02
EFFICACY    Sedative-hypnotic
COMMENT     Aldehyde derivative, Chloral derivative
INTERACTION  
DBLINKS     CAS: 3563-58-4
            PubChem: 51091662
            LigandBox: D07325
            NIKKAJI: J8.144B
ATOM        14
            1   C1d C    14.2324  -15.5400
            2   C1b C    15.4449  -16.2400
            3   C1c C    16.6573  -15.5400
            4   O2a O    17.8697  -16.2400
            5   C1c C    19.0822  -15.5400
            6   C1d C    20.2946  -16.2400
            7   X   Cl   21.5070  -16.9400
            8   X   Cl   20.9959  -15.0252
            9   X   Cl   19.5960  -17.4501
            10  O1a O    19.0822  -14.1403
            11  C1a C    16.6573  -14.1400
            12  O1a O    13.0200  -14.8400
            13  C1a C    15.0019  -14.3855
            14  C1a C    13.4492  -16.7152
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 1
            9     5  10 1
            10    3  11 1
            11    1  12 1
            12    1  13 1
            13    1  14 1
///
ENTRY       D07326                      Drug
NAME        Loprazolam (INN);
            Dormonoct (TN)
FORMULA     C23H21ClN6O3
EXACT_MASS  464.1364
MOL_WEIGHT  464.9042
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CD11
            Chemical structure group: DG00921
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 61197-73-7
            PubChem: 51091663
            LigandBox: D07326
            NIKKAJI: J18.311C
ATOM        33
            1   C2y C    22.4257  -18.4742
            2   C8y C    22.9906  -17.1976
            3   C8y C    24.3431  -16.8338
            4   N1y N    25.4614  -17.6596
            5   N2x N    23.0851  -19.7193
            6   C2y C    25.5234  -19.0608
            7   C1x C    24.4618  -19.9756
            8   N2x N    26.8752  -19.4348
            9   C2y C    27.6486  -18.2648
            10  C5x C    26.7749  -17.1676
            11  C8y C    20.9944  -18.5252
            12  C8x C    20.2643  -17.3589
            13  C8x C    18.8652  -17.4089
            14  C8x C    18.2090  -18.6455
            15  C8x C    18.9391  -19.8118
            16  C8y C    20.3382  -19.7618
            17  C2b C    29.0484  -18.2029
            18  N1y N    29.8005  -19.3819
            19  C1x C    29.1557  -20.6223
            20  C1x C    29.9086  -21.8026
            21  N1y N    31.3072  -21.7407
            22  C1x C    31.9520  -20.5003
            23  C1x C    31.1991  -19.3200
            24  C8x C    24.7041  -15.4812
            25  C8x C    23.7131  -14.4922
            26  C8y C    22.3607  -14.8560
            27  C8x C    21.9997  -16.2087
            28  N2b N    21.3466  -13.8436 #+
            29  O3a O    19.9937  -14.2072
            30  O3a O    21.7040  -12.5055 #-
            31  X   Cl   21.0799  -20.9466
            32  O5x O    27.1503  -15.8115
            33  C1a C    32.0685  -22.9336
BOND        37
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    9  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27    3  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31    2  27 1
            32   26  28 1
            33   28  29 2
            34   28  30 1
            35   16  31 1
            36   10  32 2
            37   21  33 1
///
ENTRY       D07327                      Drug
NAME        Doxefazepam (INN)
FORMULA     C17H14ClFN2O3
EXACT_MASS  348.0677
MOL_WEIGHT  348.7561
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
REMARK      Same as: C19413
            ATC code: N05CD12
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 40762-15-0
            PubChem: 51091664
            ChEBI: 82460
            LigandBox: D07327
            NIKKAJI: J16.569G
ATOM        24
            1   C2y C    26.8404  -20.4982
            2   C8y C    26.0695  -19.3296
            3   C8y C    26.5034  -17.9532
            4   N1y N    27.7949  -17.4703
            5   N2x N    28.3119  -20.5171
            6   C5x C    29.0146  -18.1752
            7   C1y C    29.2096  -19.5896
            8   C8x C    25.5843  -16.9159
            9   C8x C    24.2314  -17.2548
            10  C8y C    23.8018  -18.5613
            11  C8x C    24.7208  -19.5986
            12  O5x O    30.1176  -17.3303
            13  X   Cl   22.3790  -18.8960
            14  C1b C    27.8093  -16.0771
            15  C1b C    29.1752  -15.5201
            16  O1a O    29.1939  -14.0528
            17  C8y C    26.1573  -21.7486
            18  C8x C    24.7800  -21.7814
            19  C8x C    24.1092  -23.0102
            20  C8x C    24.8379  -24.2056
            21  C8x C    26.2152  -24.2427
            22  C8y C    26.8861  -22.9440
            23  X   F    28.2800  -22.9584
            24  O1a O    30.5255  -20.0200
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18    1  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
            25   22  23 1
            26    7  24 1
///
ENTRY       D07328                      Drug
NAME        Cinolazepam (INN);
            Gerodorm (TN)
FORMULA     C18H13ClFN3O2
EXACT_MASS  357.068
MOL_WEIGHT  357.7661
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
REMARK      ATC code: N05CD13
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 75696-02-5
            PubChem: 51091665
            ChEBI: 59514
            LigandBox: D07328
            NIKKAJI: J69.302B
ATOM        25
            1   C2y C    26.9500  -20.2300
            2   C8y C    26.1100  -19.1100
            3   C8y C    26.4600  -17.7100
            4   N1y N    27.7200  -17.1500
            5   N2x N    28.4200  -20.2300
            6   C5x C    28.9800  -17.7800
            7   C1y C    29.2600  -19.1800
            8   C8x C    25.4800  -16.7300
            9   C8x C    24.1500  -17.1500
            10  C8y C    23.8000  -18.4800
            11  C8x C    24.7800  -19.4600
            12  O5x O    30.0300  -16.8700
            13  X   Cl   22.4000  -18.9000
            14  C8y C    26.3200  -21.4900
            15  C8x C    24.9200  -21.4900
            16  C8x C    24.2200  -22.6800
            17  C8x C    24.9200  -23.8700
            18  C8x C    26.3200  -23.8700
            19  C8y C    27.0200  -22.6800
            20  X   F    28.4900  -22.6800
            21  C1b C    27.7200  -15.7500
            22  C1b C    28.9800  -15.1200
            23  C3b C    28.9800  -13.6500
            24  O1a O    30.6203  -19.5110
            25  N3a N    28.9625  -12.2527
BOND        27
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26    7  24 1
            27   23  25 3
///
ENTRY       D07329                      Drug
NAME        Pyrithyldione (INN)
FORMULA     C9H13NO2
EXACT_MASS  167.0946
MOL_WEIGHT  167.205
REMARK      ATC code: N05CE03
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 77-04-3
            PubChem: 51091666
            LigandBox: D07329
            NIKKAJI: J22.049C
ATOM        12
            1   C2x C    10.7800  -26.0400
            2   C2x C    10.7800  -27.4400
            3   C5x C    11.9924  -28.1400
            4   C1z C    13.2049  -27.4400
            5   C5x C    13.2049  -26.0400
            6   N1x N    11.9924  -25.3400
            7   O5x O    11.9924  -29.5398
            8   O5x O    14.4360  -25.3290
            9   C1b C    14.4173  -26.7400
            10  C1a C    15.6318  -27.4412
            11  C1b C    13.2049  -28.8400
            12  C1a C    14.4360  -29.5511
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     5   8 2
            9     4   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
///
ENTRY       D07330                      Drug
NAME        Clomethiazole (INN);
            Distraneurine (TN)
FORMULA     C6H8ClNS
EXACT_MASS  161.0066
MOL_WEIGHT  161.6524
REMARK      ATC code: N05CM02
            Chemical structure group: DG00923
EFFICACY    Sedative-hypnotic
TARGET      GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 533-45-9
            PubChem: 51091667
            LigandBox: D07330
            NIKKAJI: J6.328B
ATOM        9
            1   C8y C    26.1800  -18.4100
            2   C8y C    25.0600  -17.5700
            3   N5x N    23.9400  -18.4100
            4   C8x C    24.3600  -19.7400
            5   S2x S    25.7600  -19.7400
            6   C1a C    25.0600  -16.1700
            7   C1b C    27.3700  -17.7100
            8   C1b C    28.5600  -18.4100
            9   X   Cl   29.7500  -17.7100
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     7   8 1
            8     7   1 1
            9     8   9 1
///
ENTRY       D07331                      Drug
NAME        Hexapropymate (INN);
            Merinax (TN)
FORMULA     C10H15NO2
EXACT_MASS  181.1103
MOL_WEIGHT  181.2316
REMARK      ATC code: N05CM10
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 358-52-1
            PubChem: 51091668
            LigandBox: D07331
            NIKKAJI: J5.696K
ATOM        13
            1   C1x C    27.9300  -18.5500
            2   C1x C    27.9300  -19.9500
            3   C1x C    26.7400  -20.6500
            4   C1x C    25.4800  -19.9500
            5   C1x C    25.4800  -18.5500
            6   C1z C    26.7400  -17.8500
            7   O7a O    25.7600  -16.8700
            8   C1b C    27.9300  -17.1500
            9   C7a C    24.4300  -17.2200
            10  N1a N    23.4500  -16.2400
            11  C3b C    29.1900  -17.8500
            12  O6a O    24.0100  -18.5500
            13  C3a C    30.3853  -18.5789
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     6   8 1
            9     7   9 1
            10    9  10 1
            11    8  11 1
            12    9  12 2
            13   11  13 3
///
ENTRY       D07332                      Drug
NAME        Methylpentynol (INN);
            Meparfynol;
            Methylparafynol;
            Atemorin (TN)
FORMULA     C6H10O
EXACT_MASS  98.0732
MOL_WEIGHT  98.143
REMARK      ATC code: N05CM15
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 77-75-8
            PubChem: 51091669
            LigandBox: D07332
            NIKKAJI: J4.212I
ATOM        7
            1   C1a C    14.7700  -18.6900
            2   C1b C    15.9824  -17.9900
            3   C1d C    17.1949  -18.6900
            4   C3b C    18.4073  -17.9900
            5   C3a C    19.6197  -17.2900
            6   C1a C    16.4949  -19.9024
            7   O1a O    18.1972  -19.6926
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 3
            5     3   6 1
            6     3   7 1
///
ENTRY       D07333                      Drug
NAME        Niaprazine (INN);
            Nopron (TN)
FORMULA     C20H25FN4O
EXACT_MASS  356.2012
MOL_WEIGHT  356.4371
REMARK      ATC code: N05CM16
EFFICACY    Sedative-hypnotic
COMMENT     Treatment of occasional insomnia child
INTERACTION  
DBLINKS     CAS: 27367-90-4
            PubChem: 51091670
            LigandBox: D07333
            NIKKAJI: J10.716F
ATOM        26
            1   C8x C    13.7200  -17.5000
            2   C8x C    13.7200  -18.9000
            3   N5x N    14.9324  -19.6000
            4   C8x C    16.1449  -18.9000
            5   C8y C    16.1449  -17.5000
            6   C8x C    14.9324  -16.8000
            7   C5a C    17.3824  -16.8000
            8   N1b N    18.5949  -17.5000
            9   C1c C    19.8073  -16.8000
            10  C1b C    21.0197  -17.5000
            11  C1b C    22.2322  -16.8000
            12  N1y N    23.4446  -17.5000
            13  C1x C    23.4446  -18.9000
            14  C1x C    24.6570  -19.6000
            15  N1y N    25.8695  -18.9000
            16  C1x C    25.8695  -17.5000
            17  C1x C    24.6570  -16.8000
            18  C8y C    27.1046  -19.6134
            19  C8x C    27.1042  -20.9999
            20  C8x C    28.3164  -21.7003
            21  C8y C    29.5290  -21.0007
            22  C8x C    29.5295  -19.6142
            23  C8x C    28.3172  -18.9138
            24  X   F    30.7492  -21.7056
            25  O5a O    17.3886  -15.4003
            26  C1a C    19.8073  -15.4000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27    7  25 2
            28    9  26 1
///
ENTRY       D07334                      Drug
NAME        Imipraminoxide (INN)
FORMULA     C19H24N2O
EXACT_MASS  296.1889
MOL_WEIGHT  296.4067
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
REMARK      Chemical structure group: DG01542
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 6829-98-7
            PubChem: 51091671
            LigandBox: D07334
            NIKKAJI: J9.848E
ATOM        22
            1   C1x C    25.6900  -21.6300
            2   C8y C    24.8500  -20.5100
            3   C8y C    25.2000  -19.1800
            4   N1y N    26.4600  -18.6200
            5   C1x C    27.0900  -21.6300
            6   C8y C    27.7200  -19.2500
            7   C8y C    28.0000  -20.5800
            8   C8x C    24.1500  -18.2000
            9   C8x C    22.8200  -18.6200
            10  C8x C    22.4700  -19.9500
            11  C8x C    23.5200  -20.9300
            12  C8x C    29.3300  -21.0000
            13  C8x C    30.3800  -20.0900
            14  C8x C    30.1000  -18.6900
            15  C8x C    28.7700  -18.2700
            16  C1b C    26.4600  -17.2200
            17  C1b C    27.6500  -16.5200
            18  C1b C    28.8400  -17.2200
            19  N1d N    30.1000  -16.5900 #+
            20  C1a C    31.6874  -15.9492
            21  O3a O    29.5359  -15.3087 #-
            22  C1a C    30.6641  -17.8713
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
///
ENTRY       D07335                      Drug
NAME        Amineptine (INN);
            Survector (TN)
FORMULA     C22H27NO2
EXACT_MASS  337.2042
MOL_WEIGHT  337.4553
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA19
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 57574-09-1
            PubChem: 51091672
            ChEBI: 32499
            LigandBox: D07335
            NIKKAJI: J11.860E
ATOM        25
            1   C8y C    22.3595  -20.5842
            2   C8y C    22.7479  -19.2163
            3   C1y C    23.9846  -18.6152
            4   C8y C    25.2609  -19.2762
            5   C1x C    23.2496  -21.7040
            6   C8y C    25.5034  -20.6243
            7   C1x C    24.6506  -21.6755
            8   C8x C    26.8658  -21.0822
            9   C8x C    27.9216  -20.1171
            10  C8x C    27.6096  -18.7635
            11  C8x C    26.2472  -18.3055
            12  C8x C    21.7078  -18.2244
            13  C8x C    20.4182  -18.6115
            14  C8x C    20.0297  -19.9793
            15  C8x C    21.0698  -20.9712
            16  N1b N    23.9843  -17.2229
            17  C1b C    25.1918  -16.5258
            18  C1b C    26.3994  -17.2229
            19  C1b C    27.6069  -16.5258
            20  C1b C    28.8144  -17.2229
            21  C1b C    30.0220  -16.5258
            22  C1b C    31.2295  -17.2229
            23  C6a C    32.4370  -16.5258
            24  O6a O    33.6446  -17.2229
            25  O6a O    32.4370  -15.1315
BOND        27
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    2  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    1  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
///
ENTRY       D07336                      Drug
NAME        Quinupramine (INN)
FORMULA     C21H24N2
EXACT_MASS  304.1939
MOL_WEIGHT  304.4287
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA23
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 31721-17-2
            PubChem: 51091673
            LigandBox: D07336
            NIKKAJI: J20.064F
ATOM        23
            1   C1y C    26.9500  -17.6400
            2   C1y C    28.4200  -16.8000
            3   C1x C    28.4200  -15.5400
            4   C1x C    30.0300  -17.6400
            5   N1y N    27.7200  -15.8200
            6   C1x C    27.7200  -14.7700
            7   C1x C    29.3300  -16.5200
            8   C1x C    26.3200  -16.6600
            9   N1y N    26.9500  -19.0400
            10  C8y C    25.6900  -19.6700
            11  C8y C    28.1400  -19.6700
            12  C8y C    28.4900  -21.0000
            13  C8y C    25.3400  -21.0700
            14  C1x C    27.6500  -22.1200
            15  C1x C    26.2500  -22.1200
            16  C8x C    29.8900  -21.4200
            17  C8x C    30.8700  -20.4400
            18  C8x C    30.5200  -19.0400
            19  C8x C    29.1900  -18.6900
            20  C8x C    24.6400  -18.7600
            21  C8x C    23.3100  -19.1800
            22  C8x C    22.9600  -20.5100
            23  C8x C    24.0100  -21.4900
BOND        27
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     8   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     1   8 1
            10    1   9 1
            11   11  12 1
            12   10  13 1
            13   12  14 1
            14    9  11 1
            15   13  15 1
            16   10   9 1
            17   14  15 1
            18   12  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   11  19 2
            23   10  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   13  23 2
///
ENTRY       D07337                      Drug
NAME        Nialamide (INN);
            Niamid (TN)
FORMULA     C16H18N4O2
EXACT_MASS  298.143
MOL_WEIGHT  298.3397
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: N06AF02
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 51-12-7
            PubChem: 51091674
            LigandBox: D07337
            NIKKAJI: J2.302G
ATOM        22
            1   C8x C    15.1900  -19.6700
            2   N5x N    15.1900  -21.0700
            3   C8x C    16.4024  -21.7700
            4   C8x C    17.6149  -21.0700
            5   C8y C    17.6149  -19.6700
            6   C8x C    16.4024  -18.9700
            7   C5a C    18.8524  -18.9700
            8   N1b N    20.0649  -19.6700
            9   N1b N    21.2773  -18.9700
            10  C1b C    22.4897  -19.6700
            11  C1b C    23.7022  -18.9700
            12  C5a C    24.9146  -19.6700
            13  N1b N    26.1270  -18.9700
            14  C1b C    27.3395  -19.6700
            15  C8y C    28.5519  -18.9700
            16  C8x C    29.7704  -19.6735
            17  C8x C    30.9828  -18.9735
            18  C8x C    30.9829  -17.5735
            19  C8x C    29.7644  -16.8700
            20  C8x C    28.5519  -17.5700
            21  O5a O    18.8586  -17.5703
            22  O5a O    24.9146  -21.0700
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    7  21 2
            23   12  22 2
///
ENTRY       D07338                      Drug
NAME        Iproclozide (INN);
            Iproclozide (TN)
FORMULA     C11H15ClN2O2
EXACT_MASS  242.0822
MOL_WEIGHT  242.702
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: N06AF06
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 3544-35-2
            PubChem: 51091675
            LigandBox: D07338
            NIKKAJI: J7.961H
ATOM        16
            1   C8x C    12.7400  -18.6900
            2   C8y C    12.7400  -20.0900
            3   C8x C    13.9524  -20.7900
            4   C8x C    15.1649  -20.0900
            5   C8y C    15.1649  -18.6900
            6   C8x C    13.9524  -17.9900
            7   O2a O    16.4024  -17.9900
            8   C1b C    17.6149  -18.6900
            9   C5a C    18.8273  -17.9900
            10  N1b N    20.0397  -18.6900
            11  N1b N    21.2522  -17.9900
            12  C1c C    22.4646  -18.6900
            13  C1a C    23.6770  -17.9900
            14  X   Cl   11.5276  -20.7900
            15  O5a O    18.8273  -16.5900
            16  C1a C    22.4646  -20.0900
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    2  14 1
            15    9  15 2
            16   12  16 1
///
ENTRY       D07339                      Drug
NAME        Oxitriptan (INN);
            Levothym (TN)
FORMULA     C11H12N2O3
EXACT_MASS  220.0848
MOL_WEIGHT  220.2246
REMARK      Same as: C00643
            ATC code: N06AX01
EFFICACY    Antidepressant
COMMENT     Sumatriptan derivative
INTERACTION  
DBLINKS     CAS: 4350-09-8
            PubChem: 51091676
            ChEBI: 17780
            PDB-CCD: 4PQ
            LigandBox: D07339
            NIKKAJI: J4.572A
ATOM        16
            1   C8y C     9.2400  -18.6900
            2   C8x C     9.2400  -20.0900
            3   C8x C    10.4524  -20.7900
            4   C8y C    11.6649  -20.0900
            5   C8y C    11.6649  -18.6900
            6   C8x C    10.4524  -17.9900
            7   N4x N    12.9964  -20.5226
            8   C8x C    13.8193  -19.3900
            9   C8y C    12.9964  -18.2574
            10  O1a O     8.0276  -17.9900
            11  C1b C    12.9964  -16.8574
            12  C1c C    14.2208  -16.1502
            13  N1a N    15.4337  -16.8502
            14  C6a C    14.2204  -14.7700
            15  O6a O    13.0000  -14.0658
            16  O6a O    15.4248  -14.0742
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1 #Up
            15   12  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       D07340                      Drug
NAME        Oxaflozane (INN)
FORMULA     C14H18F3NO
EXACT_MASS  273.134
MOL_WEIGHT  273.294
REMARK      ATC code: N06AX10
EFFICACY    Antianxiety, Antidepressant
INTERACTION  
DBLINKS     CAS: 26629-87-8
            PubChem: 51091677
            LigandBox: D07340
            NIKKAJI: J9.801I
ATOM        19
            1   C8y C    14.4200  -18.9700
            2   C8x C    14.4200  -20.3700
            3   C8x C    15.6324  -21.0700
            4   C8x C    16.8449  -20.3700
            5   C8y C    16.8449  -18.9700
            6   C8x C    15.6324  -18.2700
            7   C1y C    18.0760  -18.2590
            8   C1x C    19.2812  -18.9547
            9   N1y N    20.4935  -18.2546
            10  C1x C    20.4935  -16.8546
            11  C1x C    19.2883  -16.1589
            12  O2x O    18.0759  -16.8590
            13  C1d C    13.2076  -18.2700
            14  X   F    11.9951  -17.5700
            15  X   F    13.9130  -17.0479
            16  X   F    12.5134  -19.4727
            17  C1c C    21.7251  -18.9654
            18  C1a C    22.9165  -18.2772
            19  C1a C    21.7254  -20.3698
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1
            18    9  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D07341                      Drug
NAME        Medifoxamine (INN)
FORMULA     C16H19NO2
EXACT_MASS  257.1416
MOL_WEIGHT  257.3276
REMARK      ATC code: N06AX13
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 32359-34-5
            PubChem: 51091678
            LigandBox: D07341
            NIKKAJI: J19.959A
ATOM        19
            1   C1c C    13.0900  -10.5000
            2   O2a O    14.3024  -11.2000
            3   O2a O    11.8776  -11.2000
            4   C8y C    15.4979  -10.5096
            5   C8y C    10.6821  -10.5096
            6   C8x C    16.6853  -11.1951
            7   C8x C    17.8977  -10.4950
            8   C8x C    17.8976   -9.0950
            9   C8x C    16.7103   -8.4096
            10  C8x C    15.4979   -9.1096
            11  C8x C    10.6820   -9.1003
            12  C8x C     9.4696   -8.4003
            13  C8x C     8.2572   -9.1003
            14  C8x C     8.2572  -10.5097
            15  C8x C     9.4696  -11.2096
            16  C1b C    13.0900   -9.1000
            17  N1c N    14.3024   -8.4000
            18  C1a C    15.5041   -7.7205
            19  C1a C    13.0755   -7.6865
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    4  10 1
            11    5  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    5  15 1
            17    1  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D07342                      Drug
NAME        Pivagabine (INN)
FORMULA     C9H17NO3
EXACT_MASS  187.1208
MOL_WEIGHT  187.2362
REMARK      ATC code: N06AX15
EFFICACY    Antianxiety, Antidepressant
COMMENT     GABA (gamma-aminobutyric acid) mimetic
INTERACTION  
DBLINKS     CAS: 69542-93-4
            PubChem: 51091679
            LigandBox: D07342
            NIKKAJI: J77.615G
ATOM        13
            1   O6a O    23.5200  -16.5200
            2   C6a C    22.2600  -15.8200
            3   C1b C    21.0700  -16.5200
            4   C1b C    19.8800  -15.8200
            5   C1b C    18.6200  -16.5200
            6   N1b N    17.4300  -15.8200
            7   C5a C    16.2400  -16.5200
            8   C1d C    14.9800  -15.8200
            9   O6a O    22.2600  -14.4200
            10  C1a C    13.7900  -15.1200
            11  C1a C    15.6800  -14.6300
            12  C1a C    14.2800  -17.0100
            13  O5a O    16.2400  -17.9200
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     8  10 1
            10    8  11 1
            11    8  12 1
            12    7  13 2
///
ENTRY       D07343                      Drug
NAME        Fencamfamin (INN)
FORMULA     C15H21N
EXACT_MASS  215.1674
MOL_WEIGHT  215.3339
REMARK      ATC code: N06BA06
EFFICACY    Stimulant (central)
DBLINKS     CAS: 1209-98-9
            PubChem: 51091680
            LigandBox: D07343
            NIKKAJI: J7.455A
ATOM        16
            1   C1x C    13.1600  -18.9700
            2   C1x C    13.1600  -20.3700
            3   C1y C    14.3724  -21.0700
            4   C1y C    15.5849  -20.3700
            5   C1y C    15.5849  -18.9700
            6   C1y C    14.3724  -18.2700
            7   C8y C    16.8160  -18.2590
            8   C8x C    18.0212  -18.9547
            9   C8x C    19.2335  -18.2546
            10  C8x C    19.2335  -16.8546
            11  C8x C    18.0283  -16.1589
            12  C8x C    16.8159  -16.8590
            13  N1b N    16.8224  -21.0700
            14  C1b C    18.0349  -20.3700
            15  C1a C    19.2473  -21.0700
            16  C1x C    13.7424  -19.6924
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17    6  16 1
            18   16   3 1
///
ENTRY       D07344                      Drug
NAME        Fenozolone (INN)
FORMULA     C11H12N2O2
EXACT_MASS  204.0899
MOL_WEIGHT  204.2252
REMARK      ATC code: N06BA08
EFFICACY    Stimulant (central)
DBLINKS     CAS: 15302-16-6
            PubChem: 51091681
            LigandBox: D07344
            NIKKAJI: J8.554E
ATOM        15
            1   C2y C    18.9000  -14.8400
            2   N2x N    18.9000  -16.2400
            3   C5x C    20.2315  -16.6726
            4   C1y C    21.0544  -15.5400
            5   O2x O    20.2315  -14.4074
            6   C8y C    22.4700  -15.5400
            7   C8x C    23.1700  -16.7524
            8   C8x C    24.5700  -16.7524
            9   C8x C    25.2700  -15.5400
            10  C8x C    24.5700  -14.3276
            11  C8x C    23.1700  -14.3276
            12  N1b N    17.7674  -14.0171
            13  C1b C    16.5053  -14.5789
            14  C1a C    15.3736  -13.7564
            15  O5x O    20.6603  -17.9922
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16    3  15 2
///
ENTRY       D07345                      Drug
NAME        Fipexide (INN)
FORMULA     C20H21ClN2O4
EXACT_MASS  388.119
MOL_WEIGHT  388.8447
REMARK      ATC code: N06BX05
EFFICACY    Nootropic
DBLINKS     CAS: 34161-24-5
            PubChem: 51091682
            LigandBox: D07345
            NIKKAJI: J20.329G
ATOM        27
            1   C8x C    10.9200  -17.4300
            2   C8y C    10.9200  -18.8300
            3   C8x C    12.1324  -19.5300
            4   C8x C    13.3449  -18.8300
            5   C8y C    13.3449  -17.4300
            6   C8x C    12.1324  -16.7300
            7   O2a O    14.5824  -16.7300
            8   C1b C    15.7949  -17.4300
            9   C5a C    17.0073  -16.7300
            10  N1y N    18.2197  -17.4300
            11  C1x C    18.2197  -18.8299
            12  C1x C    19.4322  -19.5299
            13  N1y N    20.6446  -18.8299
            14  C1x C    20.6446  -17.4300
            15  C1x C    19.4322  -16.7300
            16  C1b C    21.8611  -19.5322
            17  C8y C    23.0586  -18.8407
            18  C8x C    24.2449  -19.5256
            19  C8y C    25.4574  -18.8256
            20  C8y C    25.4573  -17.4256
            21  C8x C    24.2710  -16.7407
            22  C8x C    23.0585  -17.4407
            23  O2x O    26.7889  -19.2582
            24  C1x C    27.6117  -18.1256
            25  O2x O    26.7888  -16.9930
            26  O5a O    17.0073  -15.3300
            27  X   Cl    9.7076  -19.5300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    9  26 2
            30    2  27 1
///
ENTRY       D07346                      Drug
NAME        Oxiracetam (INN)
FORMULA     C6H10N2O3
EXACT_MASS  158.0691
MOL_WEIGHT  158.1552
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
REMARK      ATC code: N06BX07
EFFICACY    Nootropic
DBLINKS     CAS: 62613-82-5
            PubChem: 51091683
            LigandBox: D07346
            NIKKAJI: J19.582K
ATOM        11
            1   N1y N    26.2500  -18.8300
            2   C1b C    27.4400  -18.1300
            3   C5x C    25.0600  -17.9900
            4   C1x C    25.7600  -20.1600
            5   C5a C    28.6300  -18.8300
            6   C1x C    23.9400  -18.8300
            7   O5x O    25.0600  -16.5900
            8   C1y C    24.3600  -20.1600
            9   N1a N    29.8200  -18.1300
            10  O5a O    28.6300  -20.2300
            11  O1a O    23.5324  -21.2892
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    8  11 1
///
ENTRY       D07347                      Drug
NAME        Pirisudanol (INN)
FORMULA     C16H24N2O6
EXACT_MASS  340.1634
MOL_WEIGHT  340.3716
REMARK      ATC code: N06BX08
            Chemical structure group: DG00979
EFFICACY    Nootropic
DBLINKS     CAS: 33605-94-6
            PubChem: 51091684
            LigandBox: D07347
            NIKKAJI: J20.395E
ATOM        24
            1   C8y C    10.8500  -16.5200
            2   C8y C    10.8500  -17.9200
            3   C8y C    12.0624  -18.6200
            4   C8y C    13.2749  -17.9200
            5   C8x C    13.2749  -16.5200
            6   N5x N    12.0624  -15.8200
            7   C1b C    14.5124  -18.6200
            8   O7a O    15.7249  -17.9200
            9   C7a C    16.9373  -18.6200
            10  C1b C    18.1497  -17.9200
            11  C1b C    19.3622  -18.6200
            12  C7a C    20.5746  -17.9200
            13  O7a O    21.7870  -18.6200
            14  C1b C    22.9995  -17.9200
            15  C1b C    24.2119  -18.6200
            16  N1c N    25.4244  -17.9200
            17  C1a C     9.6376  -15.8200
            18  O1a O     9.6376  -18.6200
            19  C1b C    12.0624  -20.0198
            20  O1a O    10.8332  -20.7297
            21  O6a O    16.9373  -20.0200
            22  O6a O    20.5746  -16.5200
            23  C1a C    26.6260  -18.6138
            24  C1a C    25.4244  -16.5201
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    1  17 1
            18    2  18 1
            19    3  19 1
            20   19  20 1
            21    9  21 2
            22   12  22 2
            23   16  23 1
            24   16  24 1
///
ENTRY       D07348                      Drug
NAME        Adrafinil (INN);
            Olmifon (TN)
FORMULA     C15H15NO3S
EXACT_MASS  289.0773
MOL_WEIGHT  289.3495
REMARK      ATC code: N06BX17
EFFICACY    Stimulant (central)
DBLINKS     CAS: 63547-13-7
            PubChem: 51091685
            LigandBox: D07348
            NIKKAJI: J33.368I
ATOM        20
            1   C8x C    14.0700  -16.8000
            2   C8x C    14.0700  -18.2000
            3   C8x C    15.2824  -18.9000
            4   C8x C    16.4949  -18.2000
            5   C8y C    16.4949  -16.8000
            6   C8x C    15.2824  -16.1000
            7   C1c C    17.7260  -16.0890
            8   C8y C    18.9312  -16.7847
            9   C8x C    18.9316  -18.1996
            10  C8x C    20.1442  -18.8993
            11  C8x C    21.3565  -18.1989
            12  C8x C    21.3560  -16.7839
            13  C8x C    20.1434  -16.0843
            14  S4a S    17.7257  -14.7001
            15  C1b C    18.9382  -14.0001
            16  O3c O    16.5014  -13.9933
            17  C5a C    18.9382  -12.6001
            18  N1b N    20.1743  -11.8861
            19  O1b O    21.3820  -12.5831
            20  O5a O    17.7497  -11.9138
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 2
///
ENTRY       D07349                      Drug
NAME        Choline alfoscerate (INN);
            Gliatilin (TN)
FORMULA     C8H20NO6P
EXACT_MASS  257.1028
MOL_WEIGHT  257.2213
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
REMARK      Same as: C00670
            ATC code: N07AX02
EFFICACY    Nootropic, Muscarinic acetylcholine receptor agonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 28319-77-9
            PubChem: 51091686
            ChEBI: 16870
            PDB-CCD: CH5
            LigandBox: D07349
            NIKKAJI: J33.094I
ATOM        16
            1   C1a C     7.5600  -11.2700
            2   N1d N     8.7500  -10.5700 #+
            3   C1b C    10.0100  -11.2700
            4   C1b C    11.2000  -10.5700
            5   O2b O    12.3900  -11.2700
            6   C1a C     8.7500   -9.1000
            7   C1a C     8.7500  -11.9700
            8   P1b P    13.6081  -10.5799
            9   O2b O    14.7895  -11.2750
            10  C1b C    15.9949  -10.5920
            11  C1c C    17.1661  -11.2809
            12  C1b C    18.3765  -10.5949
            13  O1a O    19.5966  -11.3129
            14  O1a O    17.1548  -12.6700
            15  O1c O    13.5581   -9.1702
            16  O1c O    13.5947  -11.9699 #-
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   11  14 1 #Up
            14    8  15 2
            15    8  16 1
///
ENTRY       D07350                      Drug
NAME        Acetylleucine (INN);
            Tanganil (TN)
FORMULA     C8H15NO3
EXACT_MASS  173.1052
MOL_WEIGHT  173.2096
REMARK      ATC code: N07CA04
EFFICACY    Antivertigo
DBLINKS     CAS: 99-15-0
            PubChem: 51091687
            LigandBox: D07350
            NIKKAJI: J215.274F
ATOM        12
            1   C1c C    27.5100  -17.7100
            2   C1b C    26.3200  -17.0100
            3   N1b N    27.5100  -19.1100
            4   C6a C    28.7000  -17.0100
            5   C1c C    25.0600  -17.7100
            6   C5a C    28.7000  -19.8100
            7   O6a O    29.9600  -17.7100
            8   O6a O    28.7000  -15.6100
            9   C1a C    23.8700  -17.0100
            10  C1a C    25.0600  -19.1100
            11  C1a C    28.7000  -21.2100
            12  O5a O    29.9600  -19.1100
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
///
ENTRY       D07351                      Drug
NAME        Tilbroquinol (INN)
FORMULA     C10H8BrNO
EXACT_MASS  236.9789
MOL_WEIGHT  238.0806
REMARK      ATC code: P01AA05
EFFICACY    Amebicide
COMMENT     Quinoline derivative
DBLINKS     CAS: 7175-09-9
            PubChem: 51091688
            LigandBox: D07351
            NIKKAJI: J227.426D
ATOM        13
            1   C8y C    14.1400  -14.4900
            2   C8x C    14.1400  -15.8900
            3   C8y C    15.3524  -16.5900
            4   C8y C    16.5649  -15.8900
            5   C8y C    16.5649  -14.4900
            6   C8y C    15.3524  -13.7900
            7   C8x C    17.7773  -16.5900
            8   C8x C    18.9897  -15.8900
            9   C8x C    18.9897  -14.4900
            10  N5x N    17.7773  -13.7900
            11  O1a O    15.3524  -12.3902
            12  X   Br   12.9276  -13.7900
            13  C1a C    15.3524  -17.9898
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
///
ENTRY       D07352                      Drug
NAME        Nimorazole (INN);
            Naxogin (TN)
FORMULA     C9H14N4O3
EXACT_MASS  226.1066
MOL_WEIGHT  226.2325
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      ATC code: P01AB06
EFFICACY    Antiprotozoal, DNA synthesis inhibitor
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 6506-37-2
            PubChem: 51091689
            LigandBox: D07352
            NIKKAJI: J8.420D
ATOM        16
            1   N5x N    12.1800  -23.6600
            2   C8x C    12.6000  -24.9900
            3   C8y C    14.0000  -24.9900
            4   N4y N    14.4200  -23.6600
            5   C8x C    13.3000  -22.8200
            6   N2b N    14.7700  -26.1100 #+
            7   O3a O    13.3700  -27.1600 #-
            8   O3a O    15.4700  -27.3700
            9   C1b C    15.6100  -22.9600
            10  C1b C    16.8000  -23.6600
            11  N1y N    17.9900  -22.9600
            12  C1x C    19.2081  -23.6501
            13  C1x C    20.3448  -22.9403
            14  O2x O    20.4034  -21.5403
            15  C1x C    19.1853  -20.8502
            16  C1x C    17.9786  -21.5600
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 1
            8     6   8 2
            9     9  10 1
            10    9   4 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
///
ENTRY       D07353                      Drug
NAME        Secnidazole (USAN/INN);
            Secnidal (TN);
            Solosec (TN)
FORMULA     C7H11N3O3
EXACT_MASS  185.08
MOL_WEIGHT  185.1805
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      ATC code: P01AB07
            Product: D07353<US>
EFFICACY    Antibacterial, Amebicide, Antiprotozoal, DNA synthesis inhibitor
  DISEASE   Bacterial vaginosis [DS:H01380]
            Trichomoniasis [DS:H00812]
COMMENT     Nitroimidazole derivative
TARGET      DNA
DBLINKS     CAS: 3366-95-8
            PubChem: 51091690
            ChEBI: 140628
            LigandBox: D07353
            NIKKAJI: J7.723B
ATOM        13
            1   N4y N    23.5200  -17.2200
            2   C8y C    23.1000  -18.4800
            3   C8y C    22.4700  -16.4500
            4   C1b C    24.5700  -16.5900
            5   C8x C    21.7700  -18.4800
            6   N2b N    23.8700  -19.6000 #+
            7   N5x N    21.3500  -17.2200
            8   C1a C    22.4700  -15.1200
            9   C1c C    25.6900  -17.2900
            10  O3a O    25.0600  -20.7200
            11  O3a O    22.4700  -20.7200 #-
            12  O1a O    26.9500  -16.5900
            13  C1a C    25.6900  -18.6900
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
            13    9  13 1
///
ENTRY       D07354                      Drug
NAME        Clefamide (INN)
FORMULA     C17H16Cl2N2O5
EXACT_MASS  398.0436
MOL_WEIGHT  399.2253
REMARK      ATC code: P01AC02
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Dichloroacetamide derivative
DBLINKS     CAS: 3576-64-5
            PubChem: 51091691
            LigandBox: D07354
            NIKKAJI: J8.170A
ATOM        26
            1   C8x C    16.7037  -15.4698
            2   C8y C    16.7037  -16.8571
            3   C8x C    17.9052  -17.5507
            4   C8x C    19.1067  -16.8571
            5   C8y C    19.1067  -15.4698
            6   C8x C    17.9052  -14.7761
            7   O2a O    20.3266  -14.7652
            8   C8y C    21.5209  -15.4546
            9   C8x C    21.5213  -16.8567
            10  C8x C    22.7229  -17.5500
            11  C8y C    23.9242  -16.8560
            12  C8x C    23.9237  -15.4538
            13  C8x C    22.7221  -14.7605
            14  C1b C    15.5023  -17.5507
            15  N1c N    14.3008  -16.8571
            16  N2b N    25.1214  -17.5468 #+
            17  O3a O    26.5106  -16.5868
            18  O3a O    25.1220  -18.9378 #-
            19  C1b C    13.0672  -17.5694
            20  C1b C    11.8722  -16.8794
            21  O1a O    10.6847  -17.5650
            22  C5a C    14.3006  -15.4702
            23  C1c C    13.0726  -14.7613
            24  O5a O    15.4974  -14.7788
            25  X   Cl   11.8697  -15.4562
            26  X   Cl   13.0725  -13.3701
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 2
            19   16  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23   15  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   23  26 1
///
ENTRY       D07355                      Drug
NAME        Etofamide (INN);
            Kitnos (TN)
FORMULA     C19H20Cl2N2O5
EXACT_MASS  426.0749
MOL_WEIGHT  427.2785
REMARK      ATC code: P01AC03
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Dichloroacetamide derivative
DBLINKS     CAS: 25287-60-9
            PubChem: 51091692
            LigandBox: D07355
            NIKKAJI: J20.317C
ATOM        28
            1   C8x C    33.6000  -17.7100
            2   C8y C    33.6000  -19.1100
            3   C8x C    32.4100  -19.8100
            4   C8x C    31.1500  -19.1100
            5   C8y C    31.1500  -17.7100
            6   C8x C    32.4100  -17.0100
            7   O2a O    29.9600  -17.0100
            8   C8y C    28.7700  -17.7100
            9   N2b N    34.7900  -19.8100 #+
            10  C8x C    28.7700  -19.1100
            11  C8x C    27.5100  -19.8100
            12  C8y C    26.3200  -19.1100
            13  C8x C    26.3200  -17.7100
            14  C8x C    27.5100  -17.0100
            15  C1b C    25.1300  -19.8100
            16  N1c N    23.8700  -19.1100
            17  C1b C    22.6800  -19.8100
            18  C1b C    21.4900  -19.1100
            19  O2a O    20.2300  -19.8100
            20  C1b C    19.0400  -19.1100
            21  C1a C    17.8500  -19.8100
            22  C5a C    23.8700  -17.7100
            23  C1c C    22.6800  -17.0100
            24  X   Cl   21.4900  -17.7100
            25  X   Cl   22.6800  -15.6100
            26  O5a O    25.0600  -17.0100
            27  O3a O    35.9800  -19.1100
            28  O3a O    34.7900  -21.2100 #-
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   22  26 2
            28    9  27 2
            29    9  28 1
///
ENTRY       D07356                      Drug
NAME        Arsthinol (INN);
            Arsthinenol
FORMULA     C11H14AsNO3S2
EXACT_MASS  346.9631
MOL_WEIGHT  347.2854
REMARK      ATC code: P01AR01
EFFICACY    Antiprotozoal
COMMENT     Arsenic compound
DBLINKS     CAS: 119-96-0
            PubChem: 51091693
            NIKKAJI: J5.318J
ATOM        18
            1   C8y C    18.0600  -16.8000
            2   C8x C    18.0600  -18.2000
            3   C8x C    19.2724  -18.9000
            4   C8y C    20.4849  -18.2000
            5   C8y C    20.4849  -16.8000
            6   C8x C    19.2724  -16.1000
            7   N1b N    21.7224  -16.1000
            8   C5a C    22.9349  -16.8000
            9   C1a C    24.1473  -16.1000
            10  Z   As   16.8476  -16.1000
            11  S2x S    16.7015  -14.7102
            12  C1x C    15.3346  -14.4196
            13  C1y C    14.6358  -15.6298
            14  S2x S    15.5709  -16.6684
            15  C1b C    13.2399  -15.7765
            16  O1a O    12.4009  -14.6219
            17  O1a O    21.7160  -18.9110
            18  O5a O    22.9349  -18.1998
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   13  15 1
            17   15  16 1
            18    4  17 1
            19    8  18 2
///
ENTRY       D07357                      Drug
NAME        Difetarsone (INN)
FORMULA     C14H18As2N2O6
EXACT_MASS  459.9597
MOL_WEIGHT  460.1457
REMARK      ATC code: P01AR02
EFFICACY    Antiprotozoal
COMMENT     Arsenic compound
DBLINKS     CAS: 3639-19-8
            PubChem: 51091694
            NIKKAJI: J8.196E
ATOM        24
            1   C8x C    21.3500  -18.0600
            2   C8y C    21.3500  -16.6600
            3   C8x C    22.5400  -15.9600
            4   C8x C    23.7300  -16.6600
            5   C8y C    23.7300  -18.0600
            6   C8x C    22.5400  -18.7600
            7   N1b N    24.9900  -18.7600
            8   C1b C    26.1800  -18.0600
            9   C1b C    27.3700  -18.7600
            10  N1b N    28.5600  -18.0600
            11  C8y C    29.7500  -18.7600
            12  C8x C    31.0100  -18.0600
            13  C8x C    32.2000  -18.7600
            14  C8y C    32.2000  -20.0900
            15  C8x C    30.9400  -20.8600
            16  C8x C    29.7500  -20.1600
            17  Z   As   20.1600  -15.9600
            18  O1a O    18.9700  -15.2600
            19  O0  O    20.8600  -14.7700
            20  O1a O    19.4600  -17.1500
            21  Z   As   33.3900  -20.8600
            22  O1a O    34.8600  -21.6300
            23  O0  O    34.0900  -19.6700
            24  O1a O    32.6900  -22.0500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 1
            19   17  18 1
            20   17  19 2
            21   17  20 1
            22   14  21 1
            23   21  22 1
            24   21  23 2
            25   21  24 1
///
ENTRY       D07358                      Drug
NAME        Glycobiarsol (INN);
            Milibis (TN)
FORMULA     C8H8AsBiNO6. H
EXACT_MASS  498.945
MOL_WEIGHT  499.0622
REMARK      ATC code: P01AR03
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Arsenic compound
DBLINKS     CAS: 116-49-4
            PubChem: 51091695
            NIKKAJI: J9.870A
ATOM        17
            1   C8x C    25.5328  -18.3618
            2   C8y C    25.5328  -19.7401
            3   C8x C    26.7264  -20.4293
            4   C8x C    27.9201  -19.7401
            5   C8y C    27.9201  -18.3618
            6   C8x C    26.7264  -17.6727
            7   Z   As   29.1321  -17.6619
            8   O2a O    30.7392  -16.8349 #-
            9   O1a O    28.4437  -16.4697 #-
            10  O0  O    29.8221  -18.8567
            11  Z   Bi   31.8230  -17.6781 #+
            12  O0  O    33.1448  -16.5758
            13  N1b N    24.3392  -20.4293
            14  C5a C    23.1622  -19.7496
            15  C1b C    21.9932  -20.4245
            16  O1a O    20.8205  -19.7471
            17  O5a O    23.1621  -18.3621
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 2
            11    8  11 1
            12   11  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   14  17 2
///
ENTRY       D07359                      Drug
NAME        Phanquinone (INN)
FORMULA     C12H6N2O2
EXACT_MASS  210.0429
MOL_WEIGHT  210.1882
REMARK      ATC code: P01AX04
EFFICACY    Antiprotozoal
DBLINKS     CAS: 84-12-8
            PubChem: 51091696
            LigandBox: D07359
            NIKKAJI: J4.892E
ATOM        16
            1   C8y C    28.7000  -18.7600
            2   C5x C    28.7000  -17.3600
            3   C5x C    27.5100  -16.6600
            4   C8y C    26.2500  -17.3600
            5   C8y C    26.2500  -18.7600
            6   C8y C    27.5100  -19.4600
            7   C8x C    27.5100  -20.8600
            8   C8x C    28.7000  -21.5600
            9   C8x C    29.8900  -20.8600
            10  N5x N    29.8900  -19.4600
            11  N5x N    25.0600  -16.6600
            12  C8x C    23.8700  -17.3600
            13  C8x C    23.8700  -18.7600
            14  C8x C    25.0600  -19.4600
            15  O5x O    29.8900  -16.6600
            16  O5x O    27.5100  -15.2600
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    1  10 2
            12    4  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    5  14 2
            17    2  15 2
            18    3  16 2
///
ENTRY       D07360                      Drug
NAME        Tenonitrozole (INN);
            Atrican (TN)
FORMULA     C8H5N3O3S2
EXACT_MASS  254.9772
MOL_WEIGHT  255.2736
REMARK      ATC code: P01AX08
EFFICACY    Antiprotozoal
COMMENT     Nitrothiazole derivative
DBLINKS     CAS: 3810-35-3
            PubChem: 51091697
            LigandBox: D07360
            NIKKAJI: J32.517A
ATOM        16
            1   C5a C    14.3500  -26.3900
            2   N1b N    13.1600  -25.6900
            3   C8y C    11.9700  -26.3900
            4   S2x S    10.8500  -25.5500
            5   C8y C     9.7300  -26.3900
            6   C8x C    10.1500  -27.6500
            7   N5x N    11.5500  -27.6500
            8   C8y C    15.5400  -25.6900
            9   O5a O    14.3500  -27.7900
            10  S2x S    16.6600  -26.5300
            11  C8x C    17.7800  -25.6900
            12  C8x C    17.3600  -24.3600
            13  C8x C    15.9600  -24.3600
            14  N2b N     8.5400  -25.6900 #+
            15  O3a O     7.0700  -26.6000 #-
            16  O3a O     8.5400  -24.2900
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     3   7 2
            8     1   8 1
            9     1   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   14   5 1
            16   14  15 1
            17   14  16 2
///
ENTRY       D07361                      Drug
NAME        Artemotil (INN);
            Arteether
FORMULA     C17H28O5
EXACT_MASS  312.1937
MOL_WEIGHT  312.4012
REMARK      ATC code: P01BE04
EFFICACY    Antimalarial
COMMENT     Artemisinin derivative
INTERACTION  
DBLINKS     CAS: 75887-54-6
            PubChem: 51091698
            LigandBox: D07361
            NIKKAJI: J362.163D
ATOM        22
            1   C1z C    27.7900  -17.7100
            2   C1y C    26.6000  -18.4100
            3   C1y C    29.0500  -18.4100
            4   C1y C    27.7900  -16.3800
            5   O2x O    26.2500  -17.6400
            6   O2x O    25.2700  -17.9200
            7   O2x O    26.6000  -19.8100
            8   C1y C    29.0500  -19.8100
            9   C1x C    30.2400  -17.7100
            10  C1y C    29.0500  -15.6800
            11  C1x C    27.0900  -15.3300
            12  O2x O    26.2500  -16.2400
            13  C1z C    24.9200  -16.5900
            14  C1y C    27.7900  -20.5100
            15  C1a C    30.2400  -20.5100
            16  C1x C    30.2400  -16.3800
            17  C1a C    29.0500  -14.2800
            18  C1x C    25.6900  -15.3300
            19  C1a C    23.5200  -16.5900
            20  O2a O    27.7900  -21.9100
            21  C1b C    26.6000  -22.6100
            22  C1a C    26.6114  -24.0100
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1 #Up
            19   14  20 1 #Up
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1
            24   20  21 1
            25   21  22 1
///
ENTRY       D07362                      Drug
NAME        Artenimol (INN)
FORMULA     C15H24O5
EXACT_MASS  284.1624
MOL_WEIGHT  284.3481
REMARK      ATC code: P01BE05
EFFICACY    Antimalarial
COMMENT     Artemisinin derivative
INTERACTION  
DBLINKS     CAS: 81496-81-3
            PubChem: 51091699
            LigandBox: D07362
            NIKKAJI: J839.378H
ATOM        20
            1   C1z C    27.7900  -17.7100
            2   C1y C    26.6000  -18.4100
            3   C1y C    29.0500  -18.4100
            4   C1y C    27.7900  -16.3800
            5   O2x O    26.2500  -17.6400
            6   O2x O    25.2700  -17.9200
            7   O2x O    26.6000  -19.8100
            8   C1y C    29.0500  -19.8100
            9   C1x C    30.2400  -17.7100
            10  C1y C    29.0500  -15.6800
            11  C1x C    27.0900  -15.3300
            12  O2x O    26.2500  -16.2400
            13  C1z C    24.9200  -16.5900
            14  C1y C    27.7900  -20.5100
            15  C1a C    30.2400  -20.5100
            16  C1x C    30.2400  -16.3800
            17  C1a C    29.0500  -14.2800
            18  C1x C    25.6900  -15.3300
            19  C1a C    23.5200  -16.5900
            20  O1a O    27.7900  -21.9100
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 1
            18   13  19 1 #Up
            19   14  20 1 #Up
            20    8  14 1
            21   10  16 1
            22   13  12 1 #Down
            23   13  18 1
///
ENTRY       D07363                      Drug
NAME        Stibophen (NF XIV)
FORMULA     C12H4O16S4Sb. 7H2O. 5Na
EXACT_MASS  893.7648
MOL_WEIGHT  895.2264
REMARK      ATC code: P02BX03
EFFICACY    Anthelmintic
COMMENT     Antimony compound
DBLINKS     CAS: 15489-16-4
            PubChem: 51091700
ATOM        45
            1   C8y C    19.5300  -16.0300
            2   C8x C    19.5300  -17.4300
            3   C8y C    20.7424  -18.1300
            4   C8y C    21.9549  -17.4300
            5   C8y C    21.9549  -16.0300
            6   C8x C    20.7424  -15.3300
            7   O2x O    23.2864  -17.8626 #-
            8   Z   Sb   24.1093  -16.7300 #3+
            9   O2x O    23.2864  -15.5974 #-
            10  O1a O    24.9217  -17.8487 #-
            11  C8y C    26.2367  -17.4217
            12  C8y C    26.2370  -16.0391
            13  O0  O    24.9222  -15.6116 #-
            14  C8y C    27.4490  -18.1220
            15  C8x C    28.6616  -17.4223
            16  C8y C    28.6619  -16.0397
            17  C8x C    27.4496  -15.3394
            18  S4a S    18.3176  -15.3300
            19  S4a S    29.8544  -15.3511
            20  O1d O    31.0668  -14.6511 #-
            21  O1d O    29.1371  -14.1079
            22  O1d O    30.5362  -16.5329
            23  O1d O    17.1052  -14.6300 #-
            24  O1d O    19.0230  -14.1079
            25  O1d O    17.6234  -16.5327
            26  S4a S    20.7424  -19.5298
            27  S4a S    27.4487  -19.5300
            28  O1d O    27.4487  -20.9300 #-
            29  O1d O    20.7424  -20.9298 #-
            30  O1d O    26.0400  -19.5298
            31  O1d O    28.8400  -19.5301
            32  O1d O    19.3200  -19.5298
            33  O1d O    22.1200  -19.5298
            34  Z   Na   14.9100  -14.6300 #+
            35  Z   Na   20.3000  -22.4000 #+
            36  Z   Na   27.1600  -22.1900 #+
            37  Z   Na   32.5500  -14.7000 #+
            38  Z   Na   24.3600  -19.1100 #+
            39  O0  O    33.9500  -19.6000
            40  O0  O    33.9500  -19.6000
            41  O0  O    33.9500  -19.6000
            42  O0  O    33.9500  -19.6000
            43  O0  O    33.9500  -19.6000
            44  O0  O    33.9500  -19.6000
            45  O0  O    33.9500  -19.6000
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    1  18 1
            21   16  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2
            25   18  23 1
            26   18  24 2
            27   18  25 2
            28    3  26 1
            29   14  27 1
            30   27  28 1
            31   26  29 1
            32   27  30 2
            33   27  31 2
            34   26  32 2
            35   26  33 2
BRACKET     1    31.9900  -20.3700   31.9900  -18.6900
            1    34.4400  -18.6900   34.4400  -20.3700
            1  7
  ORIGINAL  1   39
  REPEAT    1   40  41  42  43  44  45
///
ENTRY       D07364                      Drug
NAME        Triclabendazole (USAN/INN);
            Egaten (TN);
            Fasinex (TN)
FORMULA     C14H9Cl3N2OS
EXACT_MASS  357.9501
MOL_WEIGHT  359.6581
REMARK      ATC code: P02BX04
            Product: D07364<US>
EFFICACY    Anthelmintic
  DISEASE   Fascioliasis [DS:H01048]
COMMENT     Benzimidazole derivative
            veterinary medicine
DBLINKS     CAS: 68786-66-3
            PubChem: 51091701
            PDB-CCD: JA9
            LigandBox: D07364
            NIKKAJI: J126.317J
ATOM        21
            1   C8y C    15.2600  -16.5200
            2   C8x C    15.2600  -17.9200
            3   C8x C    16.4724  -18.6200
            4   C8x C    17.6849  -17.9200
            5   C8y C    17.6849  -16.5200
            6   C8y C    16.4724  -15.8200
            7   X   Cl   16.4724  -14.4202
            8   X   Cl   14.0476  -15.8200
            9   O2a O    18.9160  -15.8090
            10  C8y C    20.1212  -16.5047
            11  C8y C    20.1216  -17.9196
            12  C8x C    21.3342  -18.6193
            13  C8y C    22.5465  -17.9189
            14  C8y C    22.5460  -16.5039
            15  C8x C    21.3334  -15.8043
            16  N5x N    23.8923  -18.3558
            17  C8y C    24.7237  -17.2108
            18  N4x N    23.8916  -16.0663
            19  X   Cl   18.8858  -18.6340
            20  S2a S    26.1100  -17.2104
            21  C1a C    26.8144  -18.4299
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 1
            21   11  19 1
            22   17  20 1
            23   20  21 1
///
ENTRY       D07365                      Drug
NAME        Desaspidin (INN)
FORMULA     C24H30O8
EXACT_MASS  446.1941
MOL_WEIGHT  446.4902
REMARK      ATC code: P02DX01
EFFICACY    Anthelmintic
COMMENT     See Aspidin [CPD:C10672]
DBLINKS     CAS: 114-43-2
            PubChem: 51091702
            LigandBox: D07365
            NIKKAJI: J10.099D
ATOM        32
            1   C2y C    26.2500  -18.0600
            2   C2y C    26.2500  -19.3900
            3   C5x C    25.0600  -20.0900
            4   C2y C    23.8700  -19.3900
            5   C2y C    23.8700  -18.0600
            6   C1z C    25.0600  -17.3600
            7   C8y C    32.1300  -18.1300
            8   C8x C    32.1300  -19.4600
            9   C8y C    30.9400  -20.1600
            10  C8y C    29.8200  -19.4600
            11  C8y C    29.8200  -18.1300
            12  C8y C    30.9400  -17.4300
            13  C1b C    28.0000  -20.3700
            14  O2a O    30.9400  -21.4900
            15  O1a O    33.3200  -17.4300
            16  C5a C    30.9400  -16.1000
            17  O5a O    29.8200  -15.4000
            18  O5x O    25.0600  -21.4200
            19  O1a O    22.6800  -17.3600
            20  C1a C    26.0400  -16.4500
            21  C1a C    24.3600  -16.1700
            22  C5a C    22.6800  -20.0900
            23  C1b C    21.5600  -19.3900
            24  C1b C    20.3700  -20.0900
            25  C1a C    19.1800  -19.3900
            26  O5a O    22.6800  -21.4200
            27  C1b C    32.2000  -15.4000
            28  C1b C    33.3900  -16.1000
            29  C1a C    34.6500  -15.3300
            30  C1a C    32.1524  -22.1900
            31  O1a O    27.4653  -17.3649
            32  O1a O    28.5955  -17.4513
BOND        33
            1     4   5 2
            2    12  16 1
            3     5   6 1
            4     7   8 2
            5     8   9 1
            6    16  17 2
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12   7 1
            11    3  18 2
            12    6   1 1
            13    5  19 1
            14   13  10 1
            15    6  20 1
            16    2  13 1
            17    6  21 1
            18    4  22 1
            19    9  14 1
            20   22  23 1
            21    1   2 2
            22   23  24 1
            23   24  25 1
            24    2   3 1
            25   22  26 2
            26   16  27 1
            27    7  15 1
            28   27  28 1
            29    3   4 1
            30   28  29 1
            31   14  30 1
            32    1  31 1
            33   11  32 1
///
ENTRY       D07366                      Drug
NAME        Dixanthogen (INN)
FORMULA     C6H10O2S4
EXACT_MASS  241.9564
MOL_WEIGHT  242.4024
REMARK      Same as: C19120
            ATC code: P03AA01
EFFICACY    Ectoparasiticide
COMMENT     Sulfur containing product
DBLINKS     CAS: 502-55-6
            PubChem: 51091703
            ChEBI: 82241
            LigandBox: D07366
            NIKKAJI: J86.098K
ATOM        12
            1   C1a C    10.0100  -19.2500
            2   C1b C    11.2224  -18.5500
            3   O2a O    12.4349  -19.2500
            4   C2c C    13.6473  -18.5500
            5   S3a S    14.8597  -19.2500
            6   S3a S    16.0722  -18.5500
            7   C2c C    17.2846  -19.2500
            8   O2a O    18.4970  -18.5500
            9   C1b C    19.7095  -19.2500
            10  C1a C    20.9219  -18.5500
            11  S0  S    13.6473  -17.1500
            12  S0  S    17.2846  -20.6500
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    4  11 2
            11    7  12 2
///
ENTRY       D07367                      Drug
NAME        Clofenotane (INN);
            Dichlorojiphinyltrichloroethane;
            DDT
FORMULA     C14H9Cl5
EXACT_MASS  351.9147
MOL_WEIGHT  354.4863
REMARK      Same as: C04623
            ATC code: P03AB01
EFFICACY    Insecticide
COMMENT     Chlorine compound
DBLINKS     CAS: 50-29-3
            PubChem: 51091704
            ChEBI: 16130
            PDB-CCD: 6WT
            LigandBox: D07367
            NIKKAJI: J2.295K
ATOM        19
            1   C8x C    16.4500  -17.9200
            2   C8y C    16.4500  -19.3200
            3   C8x C    17.6624  -20.0200
            4   C8x C    18.8749  -19.3200
            5   C8y C    18.8749  -17.9200
            6   C8x C    17.6624  -17.2200
            7   C1c C    20.1060  -17.2090
            8   C8y C    21.3112  -17.9047
            9   C8x C    21.3116  -19.3196
            10  C8x C    22.5242  -20.0193
            11  C8y C    23.7365  -19.3189
            12  C8x C    23.7360  -17.9039
            13  C8x C    22.5234  -17.2043
            14  X   Cl   15.2376  -20.0200
            15  X   Cl   24.9447  -20.0160
            16  C1d C    20.1060  -15.8090
            17  X   Cl   20.1060  -14.4090
            18  X   Cl   18.6900  -15.8089
            19  X   Cl   21.4900  -15.8091
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   11  15 1
            17    7  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
///
ENTRY       D07368                      Drug
NAME        Tetramethrin (INN)
FORMULA     C19H25NO4
EXACT_MASS  331.1784
MOL_WEIGHT  331.4061
REMARK      Same as: C18373
            ATC code: P03BA04
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 7696-12-0
            PubChem: 51091705
            ChEBI: 39397
            LigandBox: D07368
            NIKKAJI: J4.417B
ATOM        24
            1   C1y C    22.0500  -19.1100
            2   C1y C    23.4500  -19.1100
            3   C1z C    22.7500  -17.9200
            4   C1a C    23.4500  -16.7300
            5   C1a C    21.7700  -16.9400
            6   C2b C    20.8600  -18.4100
            7   C2c C    19.6700  -19.1100
            8   C1a C    18.4800  -18.4100
            9   C1b C    27.0200  -18.4100
            10  O7a O    25.8300  -19.1100
            11  C7a C    24.6400  -18.4100
            12  O6a O    24.6400  -17.0100
            13  C1a C    19.6700  -20.5100
            14  N1y N    28.2381  -19.1001
            15  C5x C    28.6515  -20.4386
            16  C2y C    30.0577  -20.4583
            17  C2y C    30.5111  -19.1270
            18  C5x C    29.3850  -18.2845
            19  O5x O    29.4020  -16.8700
            20  O5x O    27.8043  -21.5706
            21  C1x C    30.9798  -21.5117
            22  C1x C    32.3532  -21.2399
            23  C1x C    32.8065  -19.9086
            24  C1x C    31.8844  -18.8552
BOND        26
            1     7   8 1
            2     3   4 1
            3     1   2 1
            4     3   5 1
            5     1   3 1
            6     1   6 1
            7     3   2 1
            8     9  10 1
            9     6   7 2
            10   10  11 1
            11   11   2 1
            12   11  12 2
            13    7  13 1
            14    9  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 1
            20   18  19 2
            21   15  20 2
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   17  24 1
///
ENTRY       D07369                      Drug
NAME        Pipoxolan (INN);
            Rowapraxin (TN)
FORMULA     C22H25NO3
EXACT_MASS  351.1834
MOL_WEIGHT  351.4388
REMARK      Chemical structure group: DG02898
EFFICACY    Antispasmodic
DBLINKS     CAS: 23744-24-3
            PubChem: 96024425
            LigandBox: D07369
            NIKKAJI: J20.409I
ATOM        26
            1   C8x C    19.4600  -20.7200
            2   C8x C    19.4600  -22.1200
            3   C8x C    20.6500  -22.8200
            4   C8x C    21.9100  -22.1200
            5   C8y C    21.9100  -20.7200
            6   C8x C    20.6500  -20.0200
            7   C8x C    24.2900  -22.1200
            8   C8y C    24.2900  -20.7200
            9   C1z C    23.1000  -20.0200
            10  C8x C    25.5500  -22.8200
            11  C8x C    26.7400  -22.1200
            12  C8x C    26.7400  -20.7200
            13  C8x C    25.5500  -20.0200
            14  O2x O    24.2200  -19.1800
            15  C1y C    23.8000  -17.8500
            16  O7x O    22.4000  -17.8500
            17  C7x C    21.9800  -19.1800
            18  O6a O    20.5800  -19.1800
            19  C1b C    24.6400  -16.7300
            20  C1b C    26.0400  -16.7300
            21  N1y N    26.7400  -15.5400
            22  C1x C    28.1400  -15.5400
            23  C1x C    28.8400  -14.3500
            24  C1x C    28.1400  -13.0900
            25  C1x C    26.7400  -13.0900
            26  C1x C    26.0400  -14.2800
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   17  18 2
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
///
ENTRY       D07370                      Drug
NAME        Cyclopentamine (INN)
FORMULA     C9H19N
EXACT_MASS  141.1518
MOL_WEIGHT  141.2539
REMARK      ATC code: R01AA02
EFFICACY    Vasoconstrictor
COMMENT     Nasal decongestant
DBLINKS     CAS: 102-45-4
            PubChem: 51091706
            LigandBox: D07370
            NIKKAJI: J5.008C
ATOM        10
            1   C1y C    25.6202  -17.9202
            2   C1b C    26.8326  -17.2202
            3   C1c C    28.0451  -17.9202
            4   N1b N    29.2575  -17.2202
            5   C1a C    30.4700  -17.9202
            6   C1a C    28.0451  -19.3200
            7   C1x C    24.4958  -17.0856
            8   C1x C    23.3546  -17.8971
            9   C1x C    23.7736  -19.2332
            10  C1x C    25.1738  -19.2475
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    1  10 1
///
ENTRY       D07371                      Drug
NAME        Tuaminoheptane (INN)
FORMULA     C7H17N
EXACT_MASS  115.1361
MOL_WEIGHT  115.2166
REMARK      ATC code: R01AA11 R01AB08
EFFICACY    Vasoconstrictor
COMMENT     Nasal decongestant
DBLINKS     CAS: 123-82-0
            PubChem: 51091707
            LigandBox: D07371
            NIKKAJI: J5.544A
ATOM        8
            1   C1a C    13.4400  -15.6800
            2   C1b C    14.6524  -14.9800
            3   C1b C    15.8649  -15.6800
            4   C1b C    17.0773  -14.9800
            5   C1b C    18.2897  -15.6800
            6   C1c C    19.5022  -14.9800
            7   C1a C    20.7146  -15.6800
            8   N1a N    19.5022  -13.5803
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
///
ENTRY       D07372                      Drug
NAME        Fenoxazoline (INN)
FORMULA     C13H18N2O
EXACT_MASS  218.1419
MOL_WEIGHT  218.2948
REMARK      ATC code: R01AA12
EFFICACY    Vasoconstrictor
DBLINKS     CAS: 4846-91-7
            PubChem: 51091708
            LigandBox: D07372
            NIKKAJI: J8.781E
ATOM        16
            1   C8y C    16.9985  -16.5093
            2   C8x C    16.9985  -17.9126
            3   C8x C    18.2138  -18.6143
            4   C8x C    19.4291  -17.9126
            5   C8x C    19.4291  -16.5093
            6   C8y C    18.2138  -15.8077
            7   O2a O    18.2138  -14.4045
            8   C1b C    19.4122  -13.7125
            9   C2y C    20.6022  -14.3995
            10  N1x N    20.5631  -15.8076
            11  C1x C    21.8868  -16.2792
            12  C1x C    22.7443  -15.1660
            13  N2x N    21.9507  -14.0064
            14  C1c C    15.7832  -15.8077
            15  C1a C    14.5849  -16.4997
            16  C1a C    15.7831  -14.4045
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15    1  14 1
            16   14  15 1
            17   14  16 1
///
ENTRY       D07373                      Drug
NAME        Tymazoline (BAN);
            Thymazen (TN)
FORMULA     C14H20N2O
EXACT_MASS  232.1576
MOL_WEIGHT  232.3214
REMARK      ATC code: R01AA13
            Chemical structure group: DG01034
EFFICACY    Vasoconstrictor, Sympathomimetic
DBLINKS     CAS: 24243-97-8
            PubChem: 51091709
            LigandBox: D07373
            NIKKAJI: J16.393G
ATOM        17
            1   C8y C    14.6300  -24.0800
            2   C8x C    14.6300  -25.4800
            3   C8x C    15.8424  -26.1800
            4   C8y C    17.0549  -25.4800
            5   C8x C    17.0549  -24.0800
            6   C8y C    15.8424  -23.3800
            7   O2a O    15.8424  -21.9802
            8   C1b C    17.0380  -21.2898
            9   C2y C    18.2252  -21.9752
            10  N1x N    18.2192  -23.3799
            11  C1x C    19.5505  -23.8191
            12  C1x C    20.3797  -22.6887
            13  N2x N    19.5608  -21.5508
            14  C1c C    13.4176  -23.3800
            15  C1a C    12.2221  -24.0704
            16  C1a C    13.4175  -21.9802
            17  C1a C    18.2860  -26.1910
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15    1  14 1
            16   14  15 1
            17   14  16 1
            18    4  17 1
///
ENTRY       D07374                      Drug
NAME        Spaglumic acid (INN)
FORMULA     C11H16N2O8
EXACT_MASS  304.0907
MOL_WEIGHT  304.2533
REMARK      ATC code: R01AC05 S01GX03
EFFICACY    Antiallergic
DBLINKS     CAS: 4910-46-7
            PubChem: 51091710
            LigandBox: D07374
            NIKKAJI: J8.783A
ATOM        21
            1   C1b C    31.6400  -21.9100
            2   C6a C    32.8300  -21.2100
            3   O6a O    34.0200  -21.9100
            4   O6a O    32.8300  -19.8100
            5   C1b C    30.4500  -21.2100
            6   C1c C    29.2600  -21.9100
            7   N1b N    28.0700  -21.2100
            8   C6a C    29.2600  -23.3100
            9   O6a O    28.0700  -24.0100
            10  O6a O    30.4500  -24.0100
            11  C5a C    26.8800  -21.9100
            12  C1b C    25.6900  -21.2100
            13  O5a O    26.8800  -23.3100
            14  C1c C    24.5000  -21.9100
            15  N1b N    23.3100  -21.2100
            16  C6a C    24.5000  -23.3100
            17  O6a O    25.6900  -24.0100
            18  O6a O    23.3100  -24.0100
            19  C5a C    22.1200  -21.9100
            20  C1a C    20.9300  -21.2100
            21  O5a O    22.1200  -23.3100
BOND        20
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     1   5 1
            5     5   6 1
            6     6   7 1 #Up
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    7  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1 #Up
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   15  19 1
            19   19  20 1
            20   19  21 2
///
ENTRY       D07375                      Drug
NAME        Ritiometan (INN)
FORMULA     C7H10O6S3
EXACT_MASS  285.964
MOL_WEIGHT  286.3457
REMARK      ATC code: R01AX05
EFFICACY    Antibacterial, Antiseptic
DBLINKS     CAS: 34914-39-1
            PubChem: 51091711
            LigandBox: D07375
            NIKKAJI: J33.169D
ATOM        16
            1   O6a O    12.1100  -16.1000
            2   C6a C    13.3224  -15.4000
            3   C1b C    14.5349  -16.1000
            4   S2a S    15.7473  -15.4000
            5   C1c C    16.9597  -16.1000
            6   S2a S    18.1722  -15.4000
            7   C1b C    19.3846  -16.1000
            8   C6a C    20.5970  -15.4000
            9   O6a O    21.8095  -16.1000
            10  O6a O    13.3224  -14.0002
            11  O6a O    20.5970  -14.0001
            12  S2a S    16.9597  -17.4999
            13  C1b C    15.7325  -18.2085
            14  C6a C    15.7325  -19.6085
            15  O6a O    14.5369  -20.2988
            16  O6a O    16.9542  -20.3140
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     2  10 2
            10    8  11 2
            11    5  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
///
ENTRY       D07376                      Drug
NAME        Ambazone (INN);
            Faringosept (TN)
FORMULA     C8H11N7S
EXACT_MASS  237.0797
MOL_WEIGHT  237.2848
REMARK      ATC code: R02AA01
EFFICACY    Antiseptic, Desinfectant
DBLINKS     CAS: 6011-12-7
            PubChem: 51091712
            LigandBox: D07376
            NIKKAJI: J244.861K
ATOM        16
            1   C2x C    16.7300  -16.6600
            2   C2y C    16.7300  -18.0600
            3   C2x C    17.9424  -18.7600
            4   C2x C    19.1549  -18.0600
            5   C2y C    19.1549  -16.6600
            6   C2x C    17.9424  -15.9600
            7   N2b N    15.5176  -18.7600
            8   N2b N    20.3860  -15.9490
            9   N1b N    21.5912  -16.6447
            10  C2c C    22.7735  -15.9619
            11  N1a N    23.9675  -16.6512
            12  S0  S    22.7735  -14.5602
            13  N1b N    14.3221  -18.0696
            14  C2c C    13.1347  -18.7551
            15  N1a N    11.9435  -18.0671
            16  N2a N    13.1345  -20.1598
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     5   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    7  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
///
ENTRY       D07377                      Drug
NAME        Bambuterol (INN)
FORMULA     C18H29N3O5
EXACT_MASS  367.2107
MOL_WEIGHT  367.44
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03CC12
            Chemical structure group: DG01060
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Active form of prodrug: Terbutaline [DR:D08570]
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 81732-65-2
            PubChem: 51091713
            ChEBI: 553827
            LigandBox: D07377
            NIKKAJI: J126.243B
ATOM        26
            1   C8x C    16.8331  -16.5489
            2   C8y C    16.8331  -17.9514
            3   C8x C    18.0477  -18.6527
            4   C8y C    19.2625  -17.9514
            5   C8x C    19.2625  -16.5489
            6   C8y C    18.0477  -15.8476
            7   C1c C    20.5023  -18.6527
            8   C1b C    21.7170  -17.9514
            9   N1b N    22.9316  -18.6527
            10  O7a O    15.6185  -18.6527
            11  C7a C    14.4037  -17.9514
            12  N1c N    13.1891  -18.6527
            13  C1a C    11.9745  -17.9514
            14  O6a O    14.4037  -16.5491
            15  C1a C    13.1891  -20.0553
            16  O1a O    20.5085  -20.0550
            17  O7a O    18.0477  -14.4452
            18  C7a C    16.8163  -13.7341
            19  N1c N    15.6102  -14.4304
            20  C1a C    14.4249  -13.7460
            21  C1a C    15.6096  -15.7771
            22  O6a O    16.8165  -12.3412
            23  C1d C    24.1797  -17.9327
            24  C1a C    25.3641  -18.6171
            25  C1a C    24.1804  -16.5203
            26  C1a C    25.3921  -17.2327
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 2
            15   12  15 1
            16    7  16 1
            17    6  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   18  22 2
            23    9  23 1
            24   23  24 1
            25   23  25 1
            26   23  26 1
///
ENTRY       D07378                      Drug
NAME        Etamiphylline (INN)
FORMULA     C13H21N5O2
EXACT_MASS  279.1695
MOL_WEIGHT  279.3381
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA06
            Chemical structure group: DG01063
EFFICACY    Bronchodilator
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 314-35-2
            PubChem: 51091714
            LigandBox: D07378
            NIKKAJI: J5.503D
ATOM        20
            1   N4y N    30.5900  -17.9200
            2   C8y C    30.5900  -19.3900
            3   N4y N    29.3300  -20.0900
            4   C8y C    28.1400  -19.3900
            5   C8y C    28.1400  -17.9200
            6   C8y C    29.3300  -17.2200
            7   N5x N    26.8100  -19.8100
            8   C8x C    25.9700  -18.6200
            9   N4y N    26.8100  -17.5000
            10  O5x O    29.3300  -15.8200
            11  O5x O    31.7800  -20.0900
            12  C1a C    31.7800  -17.2200
            13  C1a C    29.3300  -21.4900
            14  C1b C    26.8100  -16.1000
            15  C1b C    25.5500  -15.4000
            16  N1c N    24.3600  -16.1000
            17  C1b C    23.1700  -15.4000
            18  C1b C    24.3600  -17.5000
            19  C1a C    23.1700  -18.2000
            20  C1a C    21.9800  -16.1000
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 2
            13    1  12 1
            14    3  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   18  19 1
            21   17  20 1
///
ENTRY       D07379                      Drug
NAME        Eprozinol (INN)
FORMULA     C22H30N2O2
EXACT_MASS  354.2307
MOL_WEIGHT  354.4858
REMARK      ATC code: R03DX02
EFFICACY    Antiasthmatic
DBLINKS     CAS: 32665-36-4
            PubChem: 51091715
            LigandBox: D07379
            NIKKAJI: J17.548J
ATOM        26
            1   C1x C    16.2400  -16.5200
            2   N1y N    16.2400  -17.9200
            3   C1x C    17.4524  -18.6200
            4   C1x C    18.6649  -17.9200
            5   N1y N    18.6649  -16.5200
            6   C1x C    17.4524  -15.8200
            7   C1b C    19.9024  -15.8200
            8   C1b C    21.1149  -16.5200
            9   C1c C    22.3273  -15.8200
            10  C8y C    23.5397  -16.5200
            11  C1b C    15.0276  -18.6200
            12  C1c C    13.8321  -17.9296
            13  C8y C    12.6447  -18.6151
            14  C8x C    11.4535  -17.9271
            15  C8x C    10.2410  -18.6269
            16  C8x C    10.2408  -20.0269
            17  C8x C    11.4320  -20.7149
            18  C8x C    12.6445  -20.0151
            19  C8x C    23.5397  -17.9199
            20  C8x C    24.7522  -18.6199
            21  C8x C    25.9646  -17.9199
            22  C8x C    25.9646  -16.5200
            23  C8x C    24.7522  -15.8200
            24  O1a O    22.3273  -14.4200
            25  O2a O    13.8320  -16.5203
            26  C1a C    12.6406  -15.8322
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   10  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   10  23 1
            26    9  24 1
            27   12  25 1
            28   25  26 1
///
ENTRY       D07380                      Drug
NAME        Letosteine (INN);
            Viscotiol (TN)
FORMULA     C10H17NO4S2
EXACT_MASS  279.0599
MOL_WEIGHT  279.3763
REMARK      ATC code: R05CB09
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 53943-88-7
            PubChem: 51091716
            ChEBI: 88271
            LigandBox: D07380
            NIKKAJI: J10.818I
ATOM        17
            1   C1y C    18.5402  -17.5694
            2   S2x S    18.9740  -18.9005
            3   C1x C    20.3740  -18.8992
            4   C1y C    20.8055  -17.5674
            5   N1x N    19.6721  -16.7455
            6   C6a C    22.0024  -16.8700
            7   O6a O    23.2149  -17.5700
            8   C1b C    17.3376  -16.8700
            9   C1b C    16.1251  -17.5700
            10  S2a S    14.9127  -16.8700
            11  C1b C    13.7003  -17.5700
            12  C7a C    12.4878  -16.8700
            13  O7a O    11.2754  -17.5700
            14  C1b C    10.0630  -16.8700
            15  C1a C     8.8505  -17.5700
            16  O6a O    21.9997  -15.4701
            17  O6a O    12.4878  -15.4703
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    6  16 2
            17   12  17 2
///
ENTRY       D07381                      Drug
NAME        Stepronin (INN)
FORMULA     C10H11NO4S2
EXACT_MASS  273.0129
MOL_WEIGHT  273.3286
REMARK      ATC code: R05CB11
EFFICACY    Expectorant, Mucolytic
COMMENT     Tiopronin derivative
DBLINKS     CAS: 72324-18-6
            PubChem: 51091717
            LigandBox: D07381
            NIKKAJI: J21.386A
ATOM        17
            1   C1c C    17.8596  -16.8606
            2   C5a C    19.0569  -17.5650
            3   N1b N    20.3247  -16.8606
            4   C1b C    21.5221  -17.5650
            5   C6a C    22.7194  -16.8606
            6   O6a O    23.9872  -17.5650
            7   O5a O    19.0569  -18.9736
            8   O6a O    22.7194  -15.4520
            9   S2a S    17.8596  -15.4520
            10  C5a C    16.6397  -14.7476
            11  C1a C    16.6368  -17.5600
            12  C8y C    15.4309  -15.4517
            13  O5a O    16.6396  -13.3392
            14  S2x S    14.1262  -15.0021
            15  C8x C    13.2999  -16.1061
            16  C8x C    14.0946  -17.2332
            17  C8x C    15.4120  -16.8258
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     1   9 1
            9     9  10 1
            10    1  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   12  17 2
///
ENTRY       D07382                      Drug
NAME        Neltenexine (INN)
FORMULA     C18H20Br2N2O2S
EXACT_MASS  485.9612
MOL_WEIGHT  488.2366
REMARK      ATC code: R05CB14
EFFICACY    Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 99453-84-6
            PubChem: 51091718
            LigandBox: D07382
ATOM        25
            1   C1y C    20.1835  -17.5719
            2   C1x C    21.3775  -18.2612
            3   C1x C    22.5899  -17.5612
            4   C1y C    22.5899  -16.1612
            5   C1x C    21.3959  -15.4719
            6   C1x C    20.1835  -16.1719
            7   C8y C    14.1400  -18.2700
            8   C8x C    14.1400  -19.6700
            9   C8y C    15.3524  -20.3700
            10  C8y C    16.5649  -19.6700
            11  C8y C    16.5649  -18.2700
            12  C8x C    15.3524  -17.5700
            13  X   Br   12.9276  -17.5700
            14  C1b C    17.7960  -17.5590
            15  N1b N    19.0012  -18.2547
            16  N1b N    17.7960  -20.3810
            17  C5a C    17.7960  -21.7810
            18  O5a O    16.5765  -22.4852
            19  C8y C    18.9917  -22.4713
            20  S2x S    19.1377  -23.8599
            21  C8x C    20.5035  -24.1502
            22  C8x C    21.2016  -22.9410
            23  C8x C    20.2673  -21.9033
            24  O1a O    23.8134  -15.4546
            25  X   Br   15.3524  -21.7698
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    7  13 1
            14   11  14 1
            15   14  15 1
            16   10  16 1
            17   16  17 1
            18   17  18 2
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   19  23 2
            25    1  15 1 #Up
            26    4  24 1 #Down
            27    9  25 1
///
ENTRY       D07383                      Drug
NAME        Erdosteine (INN);
            Mucotec (TN)
FORMULA     C8H11NO4S2
EXACT_MASS  249.0129
MOL_WEIGHT  249.3072
REMARK      ATC code: R05CB15
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 84611-23-4
            PubChem: 51091719
            LigandBox: D07383
            NIKKAJI: J325.880G
ATOM        15
            1   N1b N    25.0218  -18.9811
            2   C5a C    26.2350  -18.2807
            3   C1b C    27.4482  -18.9811
            4   S2a S    28.6614  -18.2807
            5   C1b C    29.8747  -18.9811
            6   C6a C    31.0879  -18.2807
            7   O6a O    32.3010  -18.9811
            8   O5a O    26.2350  -16.8800
            9   O6a O    31.0879  -16.8798
            10  C1y C    23.7808  -18.2645
            11  C1x C    23.3450  -16.9460
            12  C1x C    21.9527  -16.9510
            13  S2x S    21.5272  -18.2768
            14  C5x C    22.6565  -19.0911
            15  O5x O    22.6628  -20.5099
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15   14  15 2
///
ENTRY       D07384                      Drug
NAME        Normethadone (INN)
FORMULA     C20H25NO
EXACT_MASS  295.1936
MOL_WEIGHT  295.4186
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: R05DA06
EFFICACY    Analgesic (narcotic), Antitussive
COMMENT     Opium alkaloid derivative
INTERACTION  
DBLINKS     CAS: 467-85-6
            PubChem: 51091720
            LigandBox: D07384
            NIKKAJI: J5.915C
ATOM        22
            1   C8x C    23.7300  -19.7400
            2   C8x C    23.7300  -21.1400
            3   C8x C    24.9200  -21.8400
            4   C8x C    26.1100  -21.1400
            5   C8y C    26.1100  -19.7400
            6   C8x C    24.9200  -19.1100
            7   C8x C    28.4200  -21.1400
            8   C8y C    28.4200  -19.7400
            9   C1d C    27.2300  -19.1100
            10  C8x C    29.6100  -21.8400
            11  C8x C    30.8000  -21.1400
            12  C8x C    30.8000  -19.7400
            13  C8x C    29.6100  -19.1100
            14  C1b C    27.2300  -17.7100
            15  C1b C    28.4200  -17.0100
            16  C5a C    25.2700  -17.9900
            17  N1c N    28.4200  -15.7500
            18  C1a C    29.6100  -15.0500
            19  C1a C    27.2300  -15.0500
            20  O5a O    25.2700  -16.6600
            21  C1b C    24.0800  -18.6900
            22  C1a C    22.9600  -17.9900
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   16  20 2
            22   16  21 1
            23   21  22 1
///
ENTRY       D07385                      Drug
NAME        Pholcodine (INN);
            Pholcodine linctus (TN)
FORMULA     C23H30N2O4
EXACT_MASS  398.2206
MOL_WEIGHT  398.4953
REMARK      ATC code: R05DA08
EFFICACY    Antitussive
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 509-67-1
            PubChem: 51091721
            ChEBI: 53579
            LigandBox: D07385
            NIKKAJI: J6.252I
ATOM        29
            1   C8y C    27.5100  -15.6100
            2   C8y C    27.5100  -17.0100
            3   C8y C    28.7224  -17.7100
            4   C8y C    29.9349  -17.0100
            5   C8x C    29.9349  -15.6100
            6   C8x C    28.7224  -14.9100
            7   C1z C    28.7224  -19.1100
            8   C1y C    29.9349  -19.8100
            9   C1y C    31.1473  -19.1100
            10  C1x C    31.1473  -17.7100
            11  C1y C    27.5100  -19.8100
            12  C1y C    27.5100  -21.2100
            13  C2x C    28.7224  -21.9100
            14  C2x C    29.9349  -21.2100
            15  O2x O    26.6000  -18.4100
            16  N1y N    32.3618  -19.8112
            17  O1a O    26.2976  -21.9100
            18  O2a O    26.2976  -14.9100
            19  C1b C    25.1021  -15.6004
            20  C1b C    23.9147  -14.9149
            21  N1y N    22.7235  -15.6029
            22  C1x C    21.5340  -14.9162
            23  C1x C    20.3216  -15.6162
            24  O2x O    20.3217  -17.0162
            25  C1x C    21.5111  -17.7029
            26  C1x C    22.7235  -17.0029
            27  C1x C    29.7882  -18.2291
            28  C1x C    32.3084  -18.2004
            29  C1a C    33.0753  -21.0014
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    8  14 1
            17    2  15 1
            18   11  15 1
            19    9  16 1 #Up
            20   12  17 1 #Down
            21    1  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   21  26 1
            31    7  27 1 #Up
            32   16  28 1
            33   28  27 1
            34   16  29 1
///
ENTRY       D07386                      Drug
NAME        Thebacon (INN)
FORMULA     C20H23NO4
EXACT_MASS  341.1627
MOL_WEIGHT  341.4009
REMARK      ATC code: R05DA10
            Chemical structure group: DG01079
EFFICACY    Analgesic (narcotic), Antitussive
COMMENT     Opium alkaloid
DBLINKS     CAS: 466-90-0
            PubChem: 51091722
            LigandBox: D07386
            NIKKAJI: J5.903J
ATOM        25
            1   C8y C    17.7445  -13.5440
            2   C8y C    17.7445  -14.8810
            3   C8y C    18.9024  -15.5495
            4   C8y C    20.0604  -14.8810
            5   C8x C    20.0604  -13.5440
            6   C8x C    18.9024  -12.8755
            7   C1z C    18.9024  -16.8866
            8   C1y C    20.0604  -17.5551
            9   C1y C    21.2182  -16.8866
            10  C1x C    21.2182  -15.5495
            11  C1y C    17.7445  -17.5551
            12  C2y C    17.7445  -18.8921
            13  C2x C    18.9024  -19.5606
            14  C1x C    20.0604  -18.8921
            15  O2x O    16.8086  -16.2181
            16  N1y N    22.3781  -17.5562
            17  O2a O    16.5867  -12.8755
            18  C1a C    15.4449  -13.5348
            19  O7a O    16.5867  -19.5606
            20  C7a C    15.4449  -18.9013
            21  C1a C    14.3109  -19.5560
            22  O6a O    15.4448  -17.5554
            23  C1x C    19.8531  -15.9686
            24  C1x C    22.3434  -15.9508
            25  C1a C    23.0530  -18.6968
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 1
            17    2  15 1
            18   11  15 1
            19    9  16 1 #Up
            20    1  17 1
            21   17  18 1
            22   12  19 1
            23   19  20 1
            24   20  21 1
            25   20  22 2
            26    7  23 1 #Up
            27   16  24 1
            28   24  23 1
            29   16  25 1
///
ENTRY       D07387                      Drug
NAME        Oxolamine (INN);
            Oksalamin (TN)
FORMULA     C14H19N3O
EXACT_MASS  245.1528
MOL_WEIGHT  245.3202
REMARK      ATC code: R05DB07
            Chemical structure group: DG01085
EFFICACY    Antitussive
DBLINKS     CAS: 959-14-8
            PubChem: 51091723
            LigandBox: D07387
            NIKKAJI: J7.193E
ATOM        18
            1   C8x C    15.2600  -27.5800
            2   C8x C    15.2600  -28.9800
            3   C8x C    16.4500  -29.6800
            4   C8y C    17.7100  -28.9800
            5   C8x C    17.7100  -27.5800
            6   C8x C    16.4500  -26.8800
            7   C8y C    18.9000  -29.6800
            8   N5x N    19.3200  -31.0100
            9   O2x O    20.7200  -31.0100
            10  C8y C    21.1400  -29.7500
            11  N5x N    20.0200  -28.9100
            12  C1b C    22.5400  -29.7500
            13  C1b C    23.2400  -31.0100
            14  N1c N    24.6400  -31.0100
            15  C1b C    25.3400  -32.2000
            16  C1b C    25.3400  -29.7500
            17  C1a C    26.7400  -29.7500
            18  C1a C    26.7400  -32.2000
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
            17   16  17 1
            18   15  18 1
            19   12  10 1
///
ENTRY       D07388                      Drug
NAME        Bibenzonium bromide (INN);
            Sodobex (TN)
FORMULA     C19H26NO. Br
EXACT_MASS  363.1198
MOL_WEIGHT  364.3198
REMARK      ATC code: R05DB12
EFFICACY    Antitussive
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 15585-70-3
            PubChem: 51091724
            LigandBox: D07388
            NIKKAJI: J243.840B
ATOM        22
            1   C8x C    17.3057  -20.4120
            2   C8x C    18.0010  -21.6282
            3   C8x C    19.4020  -21.6342
            4   C8x C    20.1076  -20.4238
            5   C8y C    19.4123  -19.2075
            6   C8x C    18.0112  -19.2017
            7   C1b C    20.1396  -17.9848
            8   C1c C    21.5407  -17.9906
            9   O2a O    22.2463  -16.7803
            10  C1b C    23.6472  -16.7862
            11  C1b C    24.3529  -15.5759
            12  N1d N    25.7538  -15.5818 #+
            13  C8y C    22.2360  -19.2067
            14  C8x C    21.5414  -20.3984
            15  C8x C    22.2370  -21.6145
            16  C8x C    23.6380  -21.6202
            17  C8x C    24.3325  -20.4285
            18  C8x C    23.6369  -19.2124
            19  C1a C    27.1548  -15.5877
            20  C1a C    25.7320  -16.9798
            21  C1a C    25.7756  -14.1782
            22  X   Br   28.4900  -18.6900 #-
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   12  20 1
            22   12  21 1
///
ENTRY       D07389                      Drug
NAME        Fedrilate (INN);
            Gotas binelli (TN)
FORMULA     C20H29NO4
EXACT_MASS  347.2097
MOL_WEIGHT  347.4486
REMARK      ATC code: R05DB14
EFFICACY    Antitussive
DBLINKS     CAS: 23271-74-1
            PubChem: 51091725
            LigandBox: D07389
            NIKKAJI: J20.333E
ATOM        25
            1   C8y C    12.7624  -13.9300
            2   C1z C    13.9749  -14.6300
            3   C7a C    15.1873  -13.9300
            4   O7a O    16.3997  -14.6300
            5   C1c C    17.6122  -13.9300
            6   C1b C    18.8246  -14.6300
            7   C1b C    20.0370  -13.9300
            8   N1y N    21.2495  -14.6300
            9   C8x C    12.7624  -12.5302
            10  C8x C    11.5500  -11.8302
            11  C8x C    10.3376  -12.5302
            12  C8x C    10.3376  -13.9300
            13  C8x C    11.5500  -14.6300
            14  C1x C    12.7814  -15.3193
            15  C1x C    12.7817  -16.7193
            16  O2x O    13.9942  -17.4191
            17  C1x C    15.1877  -16.7298
            18  C1x C    15.1874  -15.3298
            19  C1x C    21.2495  -16.0297
            20  C1x C    22.4620  -16.7296
            21  O2x O    23.6744  -16.0296
            22  C1x C    23.6744  -14.6299
            23  C1x C    22.4619  -13.9300
            24  O6a O    15.1873  -12.5300
            25  C1a C    17.6122  -12.5303
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19    2  18 1
            20    8  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25    8  23 1
            26    3  24 2
            27    5  25 1
///
ENTRY       D07390                      Drug
NAME        Zipeprol (INN);
            Zo-tab (TN)
FORMULA     C23H32N2O3
EXACT_MASS  384.2413
MOL_WEIGHT  384.5118
REMARK      ATC code: R05DB15
EFFICACY    Antitussive
DBLINKS     CAS: 34758-83-3
            PubChem: 51091726
            LigandBox: D07390
            NIKKAJI: J17.885C
ATOM        28
            1   N1y N    15.3300  -17.5000
            2   C1x C    15.3300  -18.9000
            3   C1x C    16.5424  -19.6000
            4   N1y N    17.7549  -18.9000
            5   C1x C    17.7549  -17.5000
            6   C1x C    16.5424  -16.8000
            7   C1b C    18.9860  -19.6110
            8   C1b C    14.1176  -16.8000
            9   C1c C    20.1912  -18.9153
            10  O2a O    21.3735  -19.5981
            11  C8y C    20.1916  -17.5004
            12  C1a C    22.5675  -18.9088
            13  C8x C    21.3805  -16.8141
            14  C8x C    21.3806  -15.4141
            15  C8x C    20.1682  -14.7140
            16  C8x C    18.9794  -15.4002
            17  C8x C    18.9792  -16.8002
            18  C1c C    12.9221  -17.4904
            19  C1c C    11.7347  -16.8049
            20  O1a O    12.9220  -18.8997
            21  O2a O    10.5435  -17.4929
            22  C1a C     9.3540  -16.8062
            23  C8y C    11.7345  -15.4002
            24  C8x C    12.9659  -14.6888
            25  C8x C    12.9655  -13.2888
            26  C8x C    11.7529  -12.5892
            27  C8x C    10.5215  -13.3006
            28  C8x C    10.5219  -14.7006
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19    8  18 1
            20   18  19 1
            21   18  20 1
            22   19  21 1
            23   21  22 1
            24   19  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
///
ENTRY       D07391                      Drug
NAME        Droxypropine (INN)
FORMULA     C18H27NO3
EXACT_MASS  305.1991
MOL_WEIGHT  305.4119
REMARK      ATC code: R05DB17
EFFICACY    Antitussive
DBLINKS     CAS: 15599-26-5
            PubChem: 51091727
            LigandBox: D07391
            NIKKAJI: J8.572C
ATOM        22
            1   C1a C    15.3300  -12.6700
            2   C1b C    16.5424  -13.3700
            3   C5a C    17.7549  -12.6700
            4   C1z C    18.9673  -13.3700
            5   C8y C    20.1797  -12.6700
            6   C8x C    21.3773  -13.3615
            7   C8x C    22.5898  -12.6616
            8   C8x C    22.5899  -11.2616
            9   C8x C    21.3924  -10.5701
            10  C8x C    20.1799  -11.2700
            11  O5a O    17.7549  -11.2702
            12  C1x C    17.7569  -14.0688
            13  C1x C    17.7569  -15.4688
            14  N1y N    18.9693  -16.1688
            15  C1x C    20.1797  -15.4700
            16  C1x C    20.1797  -14.0700
            17  C1b C    18.9693  -17.5700
            18  C1b C    20.1823  -18.2703
            19  O2a O    21.3780  -17.5797
            20  C1b C    22.5652  -18.2651
            21  C1b C    23.7565  -17.5771
            22  O1a O    24.9460  -18.2638
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    3  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    4  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
///
ENTRY       D07392                      Drug
NAME        Prenoxdiazine (INN);
            Libexin (TN)
FORMULA     C23H27N3O
EXACT_MASS  361.2154
MOL_WEIGHT  361.48
REMARK      ATC code: R05DB18
            Chemical structure group: DG01090
EFFICACY    Antitussive
DBLINKS     CAS: 47543-65-7
            PubChem: 51091728
            LigandBox: D07392
ATOM        27
            1   C8x C    13.3700  -16.5900
            2   C8x C    13.3700  -17.9900
            3   C8x C    14.5824  -18.6900
            4   C8x C    15.7949  -17.9900
            5   C8y C    15.7949  -16.5900
            6   C8x C    14.5824  -15.8900
            7   C1c C    17.0260  -15.8790
            8   C8y C    18.2312  -16.5747
            9   C8x C    18.2316  -17.9896
            10  C8x C    19.4442  -18.6893
            11  C8x C    20.6565  -17.9889
            12  C8x C    20.6560  -16.5739
            13  C8x C    19.4434  -15.8743
            14  C1b C    17.0257  -14.4901
            15  C8y C    18.2381  -13.7901
            16  N5x N    19.5435  -14.3716
            17  O2x O    20.4999  -13.3098
            18  C8y C    19.7856  -12.0721
            19  N5x N    18.3878  -12.3689
            20  C1b C    20.3710  -10.7573
            21  C1b C    21.7598  -10.6114
            22  N1y N    22.5999  -11.7675
            23  C1x C    22.0351  -13.0365
            24  C1x C    22.8581  -14.1690
            25  C1x C    24.2504  -14.0225
            26  C1x C    24.8152  -12.7535
            27  C1x C    23.9922  -11.6210
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
///
ENTRY       D07393                      Drug
NAME        Dropropizine (INN/BAN);
            Catabex (TN)
FORMULA     C13H20N2O2
EXACT_MASS  236.1525
MOL_WEIGHT  236.3101
REMARK      ATC code: R05DB19
EFFICACY    Antitussive
COMMENT     Phenylpiperazine derivative
DBLINKS     CAS: 17692-31-8
            PubChem: 51091729
            LigandBox: D07393
            NIKKAJI: J10.152D
ATOM        17
            1   C8x C    17.2200  -18.9700
            2   C8x C    17.2200  -20.3700
            3   C8x C    18.4324  -21.0700
            4   C8x C    19.6449  -20.3700
            5   C8y C    19.6449  -18.9700
            6   C8x C    18.4324  -18.2700
            7   N1y N    20.8760  -18.2590
            8   C1x C    22.0812  -18.9547
            9   C1x C    23.2935  -18.2546
            10  N1y N    23.2935  -16.8546
            11  C1x C    22.0883  -16.1589
            12  C1x C    20.8759  -16.8590
            13  C1b C    24.5224  -16.1700
            14  C1c C    25.7349  -16.8700
            15  C1b C    26.9473  -16.1700
            16  O1a O    28.1597  -16.8700
            17  O1a O    25.7349  -18.2698
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
///
ENTRY       D07394                      Drug
NAME        Meprotixol (INN);
            Meprothixol
FORMULA     C19H23NO2S
EXACT_MASS  329.145
MOL_WEIGHT  329.4564
REMARK      ATC code: R05DB22
EFFICACY    Antitussive
COMMENT     Thioxanthene derivative
DBLINKS     CAS: 4295-63-0
            PubChem: 51091730
            LigandBox: D07394
            NIKKAJI: J8.700I
ATOM        23
            1   C8y C    16.6600  -17.6400
            2   C8x C    16.6600  -19.0400
            3   C8x C    17.8724  -19.7400
            4   C8y C    19.0849  -19.0400
            5   C8y C    19.0849  -17.6400
            6   C8x C    17.8724  -16.9400
            7   S2x S    20.2973  -19.7400
            8   C8y C    21.5097  -19.0400
            9   C8y C    21.5097  -17.6400
            10  C1z C    20.2973  -16.9400
            11  C8x C    22.7222  -19.7400
            12  C8x C    23.9346  -19.0400
            13  C8x C    23.9346  -17.6400
            14  C8x C    22.7222  -16.9400
            15  O2a O    15.4476  -16.9400
            16  C1a C    14.2521  -17.6304
            17  O1a O    19.4460  -15.8306
            18  C1b C    20.9973  -15.7276
            19  C1b C    22.3998  -15.7275
            20  C1b C    23.0998  -14.5151
            21  N1c N    24.4998  -14.5151
            22  C1a C    25.1891  -15.7087
            23  C1a C    25.2107  -13.2838
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    1  15 1
            18   15  16 1
            19   10  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
///
ENTRY       D07395                      Drug
NAME        Morclofone (INN);
            Plausitin (TN)
FORMULA     C21H24ClNO5
EXACT_MASS  405.1343
MOL_WEIGHT  405.872
REMARK      ATC code: R05DB25
EFFICACY    Antitussive
DBLINKS     CAS: 31848-01-8
            PubChem: 51091731
            LigandBox: D07395
            NIKKAJI: J19.956G
ATOM        28
            1   C8x C    15.8900  -16.8700
            2   C8y C    15.8900  -18.2700
            3   C8x C    17.1024  -18.9700
            4   C8x C    18.3149  -18.2700
            5   C8y C    18.3149  -16.8700
            6   C8x C    17.1024  -16.1700
            7   C5a C    19.5460  -16.1590
            8   C8y C    20.7512  -16.8547
            9   C8x C    20.7516  -18.2696
            10  C8y C    21.9642  -18.9693
            11  C8y C    23.1765  -18.2689
            12  C8y C    23.1760  -16.8539
            13  C8x C    21.9634  -16.1543
            14  O2a O    24.3824  -18.9700
            15  C1b C    25.5949  -18.2700
            16  C1b C    26.8073  -18.9700
            17  N1y N    28.0197  -18.2700
            18  C1x C    29.2173  -18.9615
            19  C1x C    30.4298  -18.2616
            20  O2x O    30.4299  -16.8616
            21  C1x C    29.2324  -16.1701
            22  C1x C    28.0199  -16.8700
            23  X   Cl   14.6776  -18.9700
            24  O2a O    21.9646  -20.3699
            25  O2a O    24.3768  -16.1603
            26  O5a O    19.5457  -14.7701
            27  C1a C    24.3768  -14.7603
            28  C1a C    21.9646  -21.7699
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25    2  23 1
            26   10  24 1
            27   12  25 1
            28    7  26 2
            29   25  27 1
            30   24  28 1
///
ENTRY       D07396                      Drug
NAME        Nepinalone (INN)
FORMULA     C18H25NO
EXACT_MASS  271.1936
MOL_WEIGHT  271.3972
REMARK      ATC code: R05DB26
EFFICACY    Antitussive
DBLINKS     CAS: 22443-11-4
            PubChem: 51091732
            LigandBox: D07396
ATOM        20
            1   C8x C    15.1900  -17.1500
            2   C8x C    15.1900  -18.5500
            3   C8x C    16.4024  -19.2500
            4   C8y C    17.6149  -18.5500
            5   C8y C    17.6149  -17.1500
            6   C8x C    16.4024  -16.4500
            7   C1x C    18.8273  -19.2500
            8   C1x C    20.0397  -18.5500
            9   C5x C    20.0397  -17.1500
            10  C1z C    18.8273  -16.4500
            11  C1b C    19.5273  -15.0976
            12  C1a C    17.8387  -15.4614
            13  C1b C    20.7198  -15.0975
            14  N1y N    21.4997  -13.7576
            15  C1x C    22.8507  -14.1196
            16  C1x C    23.8406  -13.1296
            17  C1x C    23.4783  -11.7773
            18  C1x C    22.1274  -11.4153
            19  C1x C    21.1374  -12.4052
            20  O5x O    21.2373  -16.4585
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   10  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 2
///
ENTRY       D07397                      Drug
NAME        Dimethoxanate (INN)
FORMULA     C19H22N2O3S
EXACT_MASS  358.1351
MOL_WEIGHT  358.4546
REMARK      ATC code: R05DB28
            Chemical structure group: DG01093
EFFICACY    Antitussive
DBLINKS     CAS: 477-93-0
            PubChem: 51091733
            LigandBox: D07397
            NIKKAJI: J6.145J
ATOM        25
            1   C8x C    15.6100  -18.6900
            2   C8x C    15.6100  -20.0900
            3   C8x C    16.8224  -20.7900
            4   C8y C    18.0349  -20.0900
            5   C8y C    18.0349  -18.6900
            6   C8x C    16.8224  -17.9900
            7   S2x S    19.2473  -20.7900
            8   C8y C    20.4597  -20.0900
            9   C8y C    20.4597  -18.6900
            10  N4y N    19.2473  -17.9900
            11  C8x C    21.6722  -20.7900
            12  C8x C    22.8846  -20.0900
            13  C8x C    22.8846  -18.6900
            14  C8x C    21.6722  -17.9900
            15  C7a C    19.2473  -16.5900
            16  O7a O    20.4618  -15.8888
            17  O6a O    18.0369  -15.8912
            18  C1b C    21.6583  -16.5798
            19  C1b C    22.8451  -15.8946
            20  O2a O    24.0366  -16.5828
            21  C1b C    25.2260  -15.8961
            22  C1b C    26.4162  -16.5835
            23  N1c N    27.6062  -15.8965
            24  C1a C    28.7960  -16.5837
            25  C1a C    27.6064  -14.4902
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   15  17 2
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
///
ENTRY       D07398                      Drug
NAME        Chlorphenamine (INN);
            Chlorpheniramine;
            Clofeniramina (TN)
FORMULA     C16H19ClN2
EXACT_MASS  274.1237
MOL_WEIGHT  274.7885
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06905
            ATC code: R06AB04
            Chemical structure group: DG01099
            Product (DG01099): D00665<JP>
            Product (mixture): D11075<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 132-22-9
            PubChem: 51091734
            ChEBI: 52010
            LigandBox: D07398
            NIKKAJI: J5.570K
ATOM        19
            1   C8x C    13.8600  -15.8900
            2   C8y C    13.8600  -17.2900
            3   C8x C    15.0724  -17.9900
            4   C8x C    16.2849  -17.2900
            5   C8y C    16.2849  -15.8900
            6   C8x C    15.0724  -15.1900
            7   C1c C    17.5160  -15.1790
            8   C8y C    18.7212  -15.8747
            9   C8x C    18.7216  -17.2896
            10  C8x C    19.9342  -17.9893
            11  C8x C    21.1465  -17.2889
            12  C8x C    21.1460  -15.8739
            13  N5x N    19.9334  -15.1743
            14  C1b C    17.5157  -13.7901
            15  C1b C    18.7281  -13.0901
            16  N1c N    18.7281  -11.6901
            17  C1a C    19.9643  -10.9760
            18  C1a C    17.5397  -11.0038
            19  X   Cl   12.6476  -17.9900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20    2  19 1
///
ENTRY       D07399                      Drug
NAME        Talastine (INN)
FORMULA     C19H21N3O
EXACT_MASS  307.1685
MOL_WEIGHT  307.3895
REMARK      ATC code: R06AB07
EFFICACY    Antiallergic
DBLINKS     CAS: 16188-61-7
            PubChem: 51091735
            LigandBox: D07399
            NIKKAJI: J9.030A
ATOM        23
            1   C8x C    16.8000  -12.9500
            2   C8x C    16.8000  -14.3500
            3   C8x C    18.0124  -15.0500
            4   C8y C    19.2249  -14.3500
            5   C8y C    19.2249  -12.9500
            6   C8x C    18.0124  -12.2500
            7   C8y C    20.4373  -15.0500
            8   N5x N    21.6497  -14.3500
            9   N4y N    21.6497  -12.9500
            10  C8y C    20.4373  -12.2500
            11  C1b C    20.4373  -16.4500
            12  C8y C    21.6518  -17.1512
            13  C1b C    22.8473  -12.2585
            14  C1b C    24.0356  -12.9445
            15  N1c N    25.2264  -12.2569
            16  C1a C    26.4160  -12.9437
            17  C1a C    25.2264  -10.8502
            18  C8x C    21.6518  -18.5498
            19  C8x C    22.8642  -19.2499
            20  C8x C    24.0766  -18.5499
            21  C8x C    24.0767  -17.1512
            22  C8x C    22.8642  -16.4512
            23  O5x O    20.4373  -10.8500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   12  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   12  22 1
            25   10  23 2
///
ENTRY       D07400                      Drug
NAME        Histapyrrodine (INN)
FORMULA     C19H24N2
EXACT_MASS  280.1939
MOL_WEIGHT  280.4073
REMARK      ATC code: R06AC02
EFFICACY    Antihistaminic, Sedative
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 493-80-1
            PubChem: 51091736
            LigandBox: D07400
            NIKKAJI: J6.073I
ATOM        21
            1   C8y C    15.7500  -15.2600
            2   C1b C    16.9400  -14.5600
            3   N1c N    18.1300  -15.2600
            4   C1b C    19.3900  -14.5600
            5   C1b C    20.5800  -15.2600
            6   N1y N    21.7700  -14.5600
            7   C8x C    15.7500  -16.6600
            8   C8x C    14.4900  -17.3600
            9   C8x C    13.3000  -16.6600
            10  C8x C    13.3000  -15.2600
            11  C8x C    14.4900  -14.5600
            12  C8y C    18.1300  -16.6600
            13  C8x C    19.3900  -17.4300
            14  C8x C    19.3900  -18.7600
            15  C8x C    18.2000  -19.4600
            16  C8x C    16.9400  -18.7600
            17  C8x C    16.9400  -17.3600
            18  C1x C    21.9100  -13.2300
            19  C1x C    23.3100  -12.8800
            20  C1x C    24.0100  -14.1400
            21  C1x C    23.0300  -15.1900
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    1  11 1
            12    3  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    6  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    6  21 1
///
ENTRY       D07401                      Drug
NAME        Oxomemazine (INN);
            Doxergan (TN)
FORMULA     C18H22N2O2S
EXACT_MASS  330.1402
MOL_WEIGHT  330.4445
REMARK      ATC code: R06AD08
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 3689-50-7
            PubChem: 51091737
            LigandBox: D07401
            NIKKAJI: J8.210D
ATOM        23
            1   C8x C    22.6800  -20.3000
            2   C8x C    22.6800  -18.8300
            3   C8x C    23.9400  -18.1300
            4   C8y C    25.1300  -18.8300
            5   C8y C    25.1300  -20.3000
            6   C8x C    23.9400  -21.0000
            7   N4y N    26.3200  -18.1300
            8   C8y C    27.5800  -18.8300
            9   C8y C    27.5800  -20.3000
            10  S2x S    26.3200  -21.0000
            11  C8x C    28.7700  -18.1300
            12  C8x C    30.0300  -18.8300
            13  C8x C    30.0300  -20.3000
            14  C8x C    28.7700  -21.0000
            15  C1b C    26.3200  -16.7300
            16  C1c C    27.5800  -16.0300
            17  C1b C    28.7700  -16.7300
            18  N1c N    29.9600  -16.0300
            19  C1a C    27.5800  -14.6300
            20  C1a C    31.1500  -16.7300
            21  C1a C    29.9600  -14.6300
            22  O3c O    27.0200  -22.1900
            23  O3c O    25.6200  -22.1900
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   16  19 1
            22   18  20 1
            23   18  21 1
            24   10  22 2
            25   10  23 2
///
ENTRY       D07402                      Drug
NAME        Levocetirizine (USAN/INN);
            Xazal (TN)
FORMULA     C21H25ClN2O3
EXACT_MASS  388.1554
MOL_WEIGHT  388.8878
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R06AE09
            Chemical structure group: DG01108
            Product (DG01108): D08118<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 130018-77-8
            PubChem: 51091738
            PDB-CCD: LCR
            LigandBox: D07402
            NIKKAJI: J1.370.778B
ATOM        27
            1   C8x C    22.6800  -20.9300
            2   C8y C    22.6800  -22.3300
            3   C8x C    23.9400  -23.0300
            4   C8x C    25.1300  -22.3300
            5   C8y C    25.1300  -20.9300
            6   C8x C    23.9400  -20.2300
            7   C8x C    27.5800  -22.3300
            8   C8y C    27.5800  -20.9300
            9   C1c C    26.3200  -20.2300
            10  C8x C    28.7700  -23.0300
            11  C8x C    29.9600  -22.3300
            12  C8x C    29.9600  -20.9300
            13  C8x C    28.7700  -20.2300
            14  N1y N    26.3200  -18.8300
            15  C1x C    27.5800  -18.1300
            16  C1x C    27.5800  -16.7300
            17  N1y N    26.3200  -15.9600
            18  C1x C    25.1300  -16.7300
            19  C1x C    25.1300  -18.1300
            20  X   Cl   21.4900  -23.0300
            21  C1b C    26.3200  -14.5600
            22  C1b C    27.5800  -13.8600
            23  O2a O    28.7700  -14.5600
            24  C1b C    29.9600  -13.9300
            25  C6a C    31.1500  -14.5600
            26  O6a O    32.3400  -13.9300
            27  O6a O    31.1500  -16.0300
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     9   8 1 #Down
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D07403                      Drug
NAME        Pyrrobutamine (BAN)
FORMULA     C20H22ClN
EXACT_MASS  311.1441
MOL_WEIGHT  311.8484
REMARK      ATC code: R06AX08
EFFICACY    Antiallergic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 91-82-7
            PubChem: 51091739
            LigandBox: D07403
            NIKKAJI: J4.644B
ATOM        22
            1   C8x C    11.2000  -19.8100
            2   C8x C    11.2000  -21.2100
            3   C8x C    12.4124  -21.9100
            4   C8y C    13.6249  -21.2100
            5   C8x C    13.6249  -19.8100
            6   C8x C    12.4124  -19.1100
            7   C2c C    14.8624  -21.9100
            8   C1b C    16.0749  -21.2100
            9   C8y C    17.2873  -21.9100
            10  C8x C    17.2873  -23.3100
            11  C8x C    18.4997  -24.0100
            12  C8y C    19.7122  -23.3100
            13  C8x C    19.7122  -21.9100
            14  C8x C    18.4997  -21.2100
            15  X   Cl   20.9453  -24.0222
            16  C2b C    14.8686  -23.3097
            17  C1b C    16.0625  -23.9923
            18  N1y N    16.0625  -25.3923
            19  C1x C    14.9003  -26.2369
            20  C1x C    15.3444  -27.6032
            21  C1x C    16.7811  -27.6031
            22  C1x C    17.2249  -26.2367
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 1
///
ENTRY       D07404                      Drug
NAME        Deptropine (INN)
FORMULA     C23H27NO
EXACT_MASS  333.2093
MOL_WEIGHT  333.4666
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX16
            Chemical structure group: DG01114
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 604-51-3
            PubChem: 51091740
            ChEBI: 50189
            LigandBox: D07404
            NIKKAJI: J8.645B
ATOM        25
            1   C8y C    32.4800  -17.7800
            2   C1y C    33.7400  -17.1500
            3   C8y C    35.0000  -17.7100
            4   C8y C    35.3500  -19.1100
            5   C8y C    32.2000  -19.1800
            6   C1x C    34.5100  -20.2300
            7   C1x C    33.1100  -20.2300
            8   C8x C    31.4300  -16.8700
            9   C8x C    30.1000  -17.2900
            10  C8x C    29.8900  -18.6900
            11  C8x C    30.9400  -19.6000
            12  C8x C    36.7500  -19.4600
            13  C8x C    37.7300  -18.4800
            14  C8x C    37.3800  -17.1500
            15  C8x C    36.0500  -16.7300
            16  O2a O    33.7400  -15.7500
            17  C1y C    32.4800  -15.0500
            18  C1x C    28.6300  -14.7700
            19  C1x C    28.9800  -13.6500
            20  C1y C    29.7500  -14.4900
            21  C1y C    30.1000  -13.3700
            22  N1y N    28.9100  -12.1100
            23  C1x C    31.5000  -14.4900
            24  C1x C    31.2900  -13.3700
            25  C1a C    28.1400  -10.9900
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 1
            19   16  17 1
            20   18  19 1
            21   18  20 1
            22   19  21 1
            23   20  22 1
            24   20  23 1
            25   21  24 1
            26   23  17 1
            27   21  22 1
            28   24  17 1
            29   22  25 1
///
ENTRY       D07405                      Drug
NAME        Tritoqualine (INN);
            Hypostamine (TN)
FORMULA     C26H32N2O8
EXACT_MASS  500.2159
MOL_WEIGHT  500.5409
REMARK      ATC code: R06AX21
EFFICACY    Antiallergic, Antipruritic, Histidine decarboxylase inhibitor
TARGET      HDC [HSA:3067] [KO:K01590]
DBLINKS     CAS: 14504-73-5
            PubChem: 51091741
            LigandBox: D07405
            NIKKAJI: J8.507C
ATOM        36
            1   C8y C    18.3400  -18.4100
            2   C8y C    18.3400  -19.8100
            3   C8x C    19.5524  -20.5100
            4   C8y C    20.7649  -19.8100
            5   C8y C    20.7649  -18.4100
            6   C8y C    19.5524  -17.7100
            7   C1x C    21.9773  -20.5100
            8   C1x C    23.1897  -19.8100
            9   N1y N    23.1897  -18.4100
            10  C1y C    21.9773  -17.7100
            11  O2x O    17.0085  -17.9774
            12  C1x C    16.1856  -19.1100
            13  O2x O    17.0085  -20.2426
            14  O2a O    19.5524  -16.3102
            15  C1a C    18.3232  -15.6003
            16  C1y C    21.9773  -16.3100
            17  C8y C    23.1117  -15.4858
            18  C8y C    22.6784  -14.1523
            19  C7x C    21.2762  -14.1523
            20  O7x O    20.8429  -15.4858
            21  C8y C    24.4811  -15.7769
            22  C8y C    25.4179  -14.7364
            23  C8y C    24.9846  -13.4029
            24  C8y C    23.6152  -13.1119
            25  O2a O    24.9079  -17.0892
            26  C1b C    26.2870  -17.3821
            27  C1a C    27.2491  -16.3127
            28  O2a O    26.7862  -15.0273
            29  C1b C    27.4862  -13.8149
            30  C1a C    28.9098  -13.8153
            31  O2a O    25.9403  -12.3420
            32  C1b C    27.3332  -12.6389
            33  C1a C    28.2401  -11.6326
            34  N1a N    23.1741  -11.7532
            35  O6a O    20.4487  -13.0135
            36  C1a C    24.5897  -18.4100
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    6  14 1
            17   14  15 1
            18   10  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   17  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   18  24 2
            29   21  25 1
            30   25  26 1
            31   26  27 1
            32   22  28 1
            33   28  29 1
            34   29  30 1
            35   23  31 1
            36   31  32 1
            37   32  33 1
            38   24  34 1
            39   19  35 2
            40    9  36 1
///
ENTRY       D07406                      Drug
NAME        Pimethixene (INN);
            Calmixene (TN)
FORMULA     C19H19NS
EXACT_MASS  293.1238
MOL_WEIGHT  293.4259
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX23
EFFICACY    Antiallergic, Antianxiety, Sedative-hypnotic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 314-03-4
            PubChem: 51091742
            LigandBox: D07406
            NIKKAJI: J11.609B
ATOM        21
            1   C8x C    15.7500  -18.9700
            2   C8x C    15.7500  -20.3700
            3   C8x C    16.9624  -21.0700
            4   C8y C    18.1749  -20.3700
            5   C8y C    18.1749  -18.9700
            6   C8x C    16.9624  -18.2700
            7   S2x S    19.3873  -21.0700
            8   C8y C    20.5997  -20.3700
            9   C8y C    20.5997  -18.9700
            10  C8y C    19.3873  -18.2700
            11  C8x C    21.8122  -21.0700
            12  C8x C    23.0246  -20.3700
            13  C8x C    23.0246  -18.9700
            14  C8x C    21.8122  -18.2700
            15  C2y C    19.3873  -16.8700
            16  C1x C    20.6018  -16.1688
            17  C1x C    20.6018  -14.7688
            18  N1y N    19.3893  -14.0688
            19  C1x C    18.1749  -14.7700
            20  C1x C    18.1749  -16.1700
            21  C1a C    19.3893  -12.6700
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
///
ENTRY       D07407                      Drug
NAME        Rupatadine (INN)
FORMULA     C26H26ClN3
EXACT_MASS  415.1815
MOL_WEIGHT  415.9577
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R06AX28
            Chemical structure group: DG01118
            Product (DG01118): D08497<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
            PTAFR [HSA:5724] [KO:K04279]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 158876-82-5
            PubChem: 51091743
            LigandBox: D07407
ATOM        30
            1   C8y C    23.8358  -19.0372
            2   C2y C    25.0840  -18.4123
            3   C8y C    26.3587  -18.9926
            4   C8y C    26.6956  -20.3413
            5   C8y C    23.5518  -20.4173
            6   C1x C    25.8515  -21.4614
            7   C1x C    24.4504  -21.4913
            8   C8x C    22.7893  -18.1072
            9   C8x C    21.4607  -18.5485
            10  C8y C    21.1767  -19.9286
            11  C8x C    22.2232  -20.8586
            12  C8x C    28.0416  -20.7266
            13  C8x C    29.0482  -19.7536
            14  C8x C    28.7113  -18.4048
            15  N5x N    27.3653  -18.0196
            16  X   Cl   19.8721  -20.3624
            17  C2y C    25.0581  -17.0100
            18  C1x C    26.2588  -16.2869
            19  C1x C    26.2329  -14.8871
            20  N1y N    25.0078  -14.2096
            21  C1x C    23.8071  -14.9327
            22  C1x C    23.8329  -16.3325
            23  C1b C    24.9819  -12.8100
            24  C8y C    26.1872  -12.0842
            25  C8x C    27.4176  -12.7645
            26  C8y C    28.6169  -12.0421
            27  C8x C    28.6609  -10.6423
            28  N5x N    27.3604   -9.9620
            29  C8x C    26.1612  -10.6844
            30  C1a C    29.8336  -12.7551
BOND        34
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18   10  16 1
            19    2  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   26  30 1
///
ENTRY       D07408                      Drug
NAME        Nikethamide (INN);
            Carditonic (TN)
FORMULA     C10H14N2O
EXACT_MASS  178.1106
MOL_WEIGHT  178.231
REMARK      ATC code: R07AB02
EFFICACY    Respiratory stimulant
COMMENT     Nicotinic acid derivative
            Carditonic (TN) is vetarinary medicine.
DBLINKS     CAS: 59-26-7
            PubChem: 51091744
            LigandBox: D07408
            NIKKAJI: J5.179I
ATOM        13
            1   C8x C    23.2400  -19.8100
            2   C8x C    23.2400  -18.4100
            3   C8x C    24.5000  -17.7100
            4   C8y C    25.6900  -18.4100
            5   C8x C    25.6900  -19.8100
            6   N5x N    24.5000  -20.4400
            7   C5a C    26.9500  -17.7100
            8   N1c N    28.1400  -18.4100
            9   C1b C    29.3300  -17.7100
            10  C1a C    30.5900  -18.4100
            11  O5a O    26.9500  -16.3100
            12  C1b C    28.1400  -19.8100
            13  C1a C    29.3300  -20.5100
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12    8  12 1
            13   12  13 1
///
ENTRY       D07409                      Drug
NAME        Pentetrazol (INN);
            Pentylenetetrazol;
            Coryvet [veterinary] (TN)
FORMULA     C6H10N4
EXACT_MASS  138.0905
MOL_WEIGHT  138.1704
REMARK      Same as: C13692
            ATC code: R07AB03
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 54-95-5
            PubChem: 51091745
            ChEBI: 34910
            LigandBox: D07409
            NIKKAJI: J22.644K
ATOM        10
            1   C1x C    22.6200  -17.2747
            2   C1x C    23.7167  -16.4110
            3   C1x C    25.0821  -16.7224
            4   C8y C    25.6840  -17.9756
            5   C1x C    22.6200  -18.6837
            6   N4y N    25.0830  -19.2429
            7   C1x C    23.7167  -19.5545
            8   N5x N    26.1025  -20.2061
            9   N5x N    27.3336  -19.5341
            10  N5x N    27.0750  -18.1556
BOND        11
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11    4  10 2
///
ENTRY       D07410                      Drug
NAME        Mepixanox (INN)
FORMULA     C20H21NO3
EXACT_MASS  323.1521
MOL_WEIGHT  323.3856
REMARK      ATC code: R07AB09
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 17854-59-0
            PubChem: 51091746
            LigandBox: D07410
            NIKKAJI: J107.253F
ATOM        24
            1   C8y C    21.0700  -15.4700
            2   C8x C    21.0700  -14.0700
            3   C8x C    19.8800  -13.3700
            4   C8y C    18.6900  -14.0700
            5   C8y C    18.6900  -15.4700
            6   C8y C    19.8800  -16.1700
            7   C8y C    17.4300  -13.3700
            8   C8y C    16.2400  -14.0700
            9   C8y C    16.2400  -15.4700
            10  O2x O    17.4300  -16.1700
            11  C8x C    15.0500  -13.3700
            12  C8x C    13.7900  -14.0700
            13  C8x C    13.7900  -15.4700
            14  C8x C    15.0500  -16.1700
            15  C1b C    19.8800  -17.5700
            16  O2a O    22.3300  -16.1700
            17  C1a C    23.5200  -15.5400
            18  O5x O    17.4300  -11.9700
            19  N1y N    21.0953  -18.2651
            20  C1x C    21.1011  -19.6697
            21  C1x C    22.3164  -20.3647
            22  C1x C    23.5259  -19.6597
            23  C1x C    23.5201  -18.2551
            24  C1x C    22.3048  -17.5601
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    6  15 1
            18    1  16 1
            19   16  17 1
            20    7  18 2
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
///
ENTRY       D07411                      Drug
NAME        Azidamfenicol (INN/BAN/DCF);
            Posifenicol (TN)
FORMULA     C11H13N5O5
EXACT_MASS  295.0917
MOL_WEIGHT  295.2514
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      ATC code: S01AA25
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 13838-08-9
            PubChem: 51091747
            LigandBox: D07411
            NIKKAJI: J8.449B
ATOM        21
            1   C8x C    22.5400  -17.7100
            2   C8y C    22.5400  -19.1100
            3   C8x C    23.7300  -19.8100
            4   C8x C    24.9200  -19.1100
            5   C8y C    24.9200  -17.7100
            6   C8x C    23.7300  -17.0100
            7   C1c C    26.1800  -17.0100
            8   C1c C    27.3700  -17.7100
            9   N1b N    28.5600  -17.0100
            10  N2b N    21.3500  -19.8100 #+
            11  O3a O    20.1600  -19.1100 #-
            12  O3a O    21.3500  -21.2100
            13  O1a O    26.1800  -15.6100
            14  C5a C    29.7781  -17.7001
            15  C1b C    30.9595  -17.0050
            16  O5a O    29.7202  -19.1097
            17  N2b N    32.1649  -17.6880
            18  N0  N    33.3361  -16.9991 #+
            19  N2a N    34.7835  -16.0214 #-
            20  C1b C    27.3700  -19.1100
            21  O1a O    26.1576  -19.8100
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    2  10 1
            11   10  11 1
            12   10  12 2
            13    7  13 1 #Up
            14    9  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 2
            19   18  19 2
            20    8  20 1 #Down
            21   20  21 1
///
ENTRY       D07412                      Drug
NAME        Sulfadicramide (INN);
            Irgamid (TN)
FORMULA     C11H14N2O3S
EXACT_MASS  254.0725
MOL_WEIGHT  254.3055
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
REMARK      ATC code: S01AB03
EFFICACY    Antibacterial
COMMENT     Sulfonamide
INTERACTION  
DBLINKS     CAS: 115-68-4
            PubChem: 51091748
            LigandBox: D07412
            NIKKAJI: J248.697K
ATOM        17
            1   C8x C    15.6100  -19.3200
            2   C8y C    15.6100  -20.7200
            3   C8x C    16.8224  -21.4200
            4   C8x C    18.0349  -20.7200
            5   C8y C    18.0349  -19.3200
            6   C8x C    16.8224  -18.6200
            7   N1a N    14.3976  -21.4200
            8   S4a S    19.2660  -18.6090
            9   N1b N    20.4712  -19.3047
            10  C5a C    21.6535  -18.6219
            11  C2b C    22.8475  -19.3112
            12  O5a O    21.6535  -17.2202
            13  O3c O    20.2560  -17.6190
            14  O3c O    18.2761  -17.6190
            15  C2c C    24.0354  -18.6252
            16  C1a C    25.2265  -19.3129
            17  C1a C    24.0355  -17.2202
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    8  13 2
            14    8  14 2
            15   11  15 2
            16   15  16 1
            17   15  17 1
///
ENTRY       D07413                      Drug
NAME        Pantothenic acid (BAN);
            Pantothen Pharmaselect (TN)
FORMULA     C9H17NO5
EXACT_MASS  219.1107
MOL_WEIGHT  219.235
REMARK      Same as: C00864
EFFICACY    Supplement (pantothenic acid)
COMMENT     Vitamin B5
INTERACTION  
DBLINKS     CAS: 79-83-4
            PubChem: 96024426
            ChEBI: 46905 7916
            PDB-CCD: PAU
            LigandBox: D07413
            NIKKAJI: J4.242K
ATOM        15
            1   C1c C    22.3300  -17.5700
            2   C1d C    21.1400  -18.2700
            3   C5a C    23.5200  -18.2700
            4   O1a O    22.3300  -16.1700
            5   C1b C    19.8800  -17.5700
            6   C1a C    19.8800  -18.9700
            7   C1a C    22.3300  -18.9700
            8   N1b N    24.7800  -17.5700
            9   O5a O    23.5200  -19.6700
            10  O1a O    18.6900  -18.2700
            11  C1b C    25.9700  -18.2700
            12  C1b C    27.1600  -17.5700
            13  C6a C    28.4200  -18.2700
            14  O6a O    29.6100  -17.5700
            15  O6a O    28.4200  -19.6700
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       D07414                      Drug
NAME        Bibrocathol (INN);
            Noviform (TN)
FORMULA     C6HBiBr4O3
EXACT_MASS  645.6463
MOL_WEIGHT  649.6667
REMARK      ATC code: S01AX05
EFFICACY    Antiseptic, Desinfectant
DBLINKS     CAS: 6915-57-7
            PubChem: 51091749
            NIKKAJI: J8.864A
ATOM        14
            1   C8y C    17.0100  -16.8700
            2   C8y C    17.0100  -18.2700
            3   C8y C    18.2224  -18.9700
            4   C8y C    19.4349  -18.2700
            5   C8y C    19.4349  -16.8700
            6   C8y C    18.2224  -16.1700
            7   O2x O    20.7664  -18.7026
            8   Z   Bi   21.5893  -17.5700
            9   O2x O    20.7664  -16.4374
            10  X   Br   18.2224  -14.7702
            11  X   Br   15.7976  -16.1700
            12  X   Br   15.7976  -18.9700
            13  X   Br   18.2224  -20.3698
            14  O1a O    22.9600  -17.5700
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14    3  13 1
            15    8  14 1
///
ENTRY       D07415                      Drug
NAME        Picloxydine (INN)
FORMULA     C20H24Cl2N10
EXACT_MASS  474.1562
MOL_WEIGHT  475.3776
REMARK      ATC code: S01AX16
EFFICACY    Antifungal, Antiseptic
COMMENT     Biguanide
DBLINKS     CAS: 5636-92-0
            PubChem: 51091750
            LigandBox: D07415
            NIKKAJI: J221.663I
ATOM        32
            1   C1x C    19.7400  -17.7800
            2   N1y N    19.7400  -19.1800
            3   C1x C    20.9524  -19.8800
            4   C1x C    22.1649  -19.1800
            5   N1y N    22.1649  -17.7800
            6   C1x C    20.9524  -17.0800
            7   C2c C    23.4024  -17.0800
            8   N1b N    24.6149  -17.7800
            9   C2c C    25.8273  -17.0800
            10  N1b N    27.0397  -17.7800
            11  C8y C    28.2522  -17.0800
            12  C2c C    18.5276  -19.8800
            13  N1b N    17.3151  -19.1800
            14  C2c C    16.1027  -19.8800
            15  N1b N    14.8903  -19.1800
            16  C8y C    13.6778  -19.8800
            17  C8x C    29.4853  -17.7922
            18  C8x C    30.6979  -17.0924
            19  C8y C    30.6981  -15.6924
            20  C8x C    29.4650  -14.9802
            21  C8x C    28.2524  -15.6800
            22  C8x C    12.4447  -19.1678
            23  C8x C    11.2321  -19.8676
            24  C8y C    11.2319  -21.2676
            25  C8x C    12.4650  -21.9798
            26  C8x C    13.6776  -21.2800
            27  X   Cl   31.9399  -14.9756
            28  X   Cl    9.9901  -21.9844
            29  N2a N    18.5276  -21.2798
            30  N2a N    16.1027  -21.2800
            31  N2a N    23.4086  -15.6803
            32  N2a N    25.8273  -15.6800
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   11  21 1
            23   16  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   16  26 1
            29   19  27 1
            30   24  28 1
            31   12  29 2
            32   14  30 2
            33    7  31 2
            34    9  32 2
///
ENTRY       D07416                      Drug
NAME        Deferiprone (USAN/INN);
            Ferriprox (TN)
FORMULA     C7H9NO2
EXACT_MASS  139.0633
MOL_WEIGHT  139.1519
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
REMARK      ATC code: V03AC02
            Product: D07416<US>
EFFICACY    Antidote (iron), Chelating agent
COMMENT     Treatment of transfusional iron overload due to thalassemia syndromes
INTERACTION  
DBLINKS     CAS: 30652-11-0
            PubChem: 51091751
            ChEBI: 68554
            LigandBox: D07416
            NIKKAJI: J134.056E
ATOM        10
            1   C8x C    19.0400  -16.8700
            2   C8x C    19.0400  -18.2700
            3   C8y C    20.2524  -18.9700
            4   C8y C    21.4649  -18.2700
            5   C8y C    21.4649  -16.8700
            6   N4y N    20.2524  -16.1700
            7   O5x O    20.2524  -20.3698
            8   C1a C    20.2524  -14.7702
            9   C1a C    22.6960  -16.1590
            10  O1a O    22.6960  -18.9810
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     6   8 1
            9     5   9 1
            10    4  10 1
///
ENTRY       D07417                      Drug
NAME        Alsactide (INN)
FORMULA     C99H155N29O21S
EXACT_MASS  2118.1673
MOL_WEIGHT  2119.5367
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      ATC code: V04CH04
EFFICACY    Diagnostic (adrenocortical function), Melanocortin receptor 2 agonist
COMMENT     polypeptide with a corticotropin-like action
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 34765-96-3
            PubChem: 51091752
            NIKKAJI: J250.975J
///
ENTRY       D07418                      Drug
NAME        Ioxitalamic acid (INN)
FORMULA     C12H11I3N2O5
EXACT_MASS  643.7802
MOL_WEIGHT  643.9396
REMARK      ATC code: V08AA05
            Chemical structure group: DG01176
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 28179-44-4
            PubChem: 51091753
            ChEBI: 83517
            LigandBox: D07418
            NIKKAJI: J21.640B
ATOM        22
            1   C8y C    29.3300  -18.0600
            2   C8y C    29.3300  -19.4600
            3   C8y C    28.1400  -20.1600
            4   C8y C    26.9500  -19.4600
            5   C8y C    26.9500  -18.0600
            6   C8y C    28.1400  -17.3600
            7   C5a C    25.6900  -20.1600
            8   N1b N    24.5000  -19.4600
            9   C1b C    23.3100  -20.1600
            10  C1b C    22.0500  -19.4600
            11  O1a O    20.8600  -20.1600
            12  N1b N    30.5900  -20.1600
            13  C5a C    31.7800  -19.4600
            14  C1a C    32.9700  -20.1600
            15  X   I    30.5900  -17.3600
            16  X   I    25.6900  -17.3600
            17  X   I    28.1400  -21.5600
            18  C6a C    28.1400  -15.9600
            19  O6a O    29.4000  -15.2600
            20  O6a O    26.9500  -15.2600
            21  O5a O    31.7800  -18.0600
            22  O5a O    25.6900  -21.5600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
            15    1  15 1
            16    5  16 1
            17    3  17 1
            18    6  18 1
            19   18  19 1
            20   18  20 2
            21   13  21 2
            22    7  22 2
///
ENTRY       D07419                      Drug
NAME        Almasilate (INN);
            Magnesium aluminosilicate (JP18/NF);
            Megalac (TN)
FORMULA     Al2MgO8Si2
EXACT_MASS  261.8613
MOL_WEIGHT  262.4343
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: A02AD05
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 71205-22-6
            PubChem: 51091754
///
ENTRY       D07420                      Drug
NAME        Gadobutrol (JAN/USAN/INN);
            Gadavist (TN)
FORMULA     C18H31N4O9. Gd
EXACT_MASS  605.1332
MOL_WEIGHT  604.7101
REMARK      Therapeutic category: 7290
            ATC code: V08CA09
            Product: D07420<JP/US>
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     Imaging agent, Contrast medium, NMR-tomography
DBLINKS     CAS: 138071-82-6
            PubChem: 96024427
            ChEBI: 68841
            LigandBox: D07420
ATOM        32
            1   O6a O    18.2965  -19.2780 #-
            2   C6a C    18.9975  -20.5398
            3   C1b C    20.3996  -20.5398
            4   N1y N    21.1006  -19.2780
            5   C1c C    24.6057  -20.5398
            6   C1c C    26.0077  -20.5398
            7   O1a O    26.7087  -19.3481
            8   N1y N    23.9047  -19.3481
            9   N1y N    21.1006  -16.4739
            10  C1b C    20.3996  -15.2822
            11  C6a C    18.9975  -15.2822
            12  O6a O    18.2965  -16.4739 #-
            13  O6a O    26.7087  -16.4739 #-
            14  C6a C    26.0077  -15.2822
            15  C1b C    24.6057  -15.2822
            16  N1y N    23.9047  -16.4739
            17  C1x C    25.0964  -18.6470
            18  C1x C    25.0964  -17.2450
            19  C1x C    21.8016  -20.5398
            20  C1x C    23.2036  -20.5398
            21  C1x C    19.8388  -17.1749
            22  C1x C    19.8388  -18.5769
            23  C1x C    23.2036  -15.2822
            24  C1x C    21.8016  -15.2822
            25  O6a O    26.7087  -14.0904
            26  O6a O    18.2965  -21.7315
            27  O6a O    18.2965  -14.0904
            28  C1b C    23.9047  -21.7315
            29  O1a O    22.5026  -21.8016
            30  C1b C    26.7087  -21.7315
            31  O1a O    28.1108  -21.8016
            32  Z   Gd   30.0736  -18.1563 #3+
BOND        31
            1    15  16 1
            2     3   4 1
            3     8  17 1
            4    17  18 1
            5    18  16 1
            6     1   2 1
            7     4  19 1
            8    19  20 1
            9    20   8 1
            10    9  10 1
            11   10  11 1
            12   21  22 1
            13   22   4 1
            14    9  21 1
            15   11  12 1
            16    2   3 1
            17   16  23 1
            18   23  24 1
            19   24   9 1
            20    5   6 1
            21   14  25 2
            22    6   7 1
            23    8   5 1
            24    2  26 2
            25   13  14 1
            26   11  27 2
            27   14  15 1
            28    5  28 1
            29   28  29 1
            30    6  30 1
            31   30  31 1
///
ENTRY       D07421                      Drug
NAME        Aloxiprin (INN);
            Superpyrin (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: B01AC15 N02BA02
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 9014-67-9
            PubChem: 51091755
///
ENTRY       D07422                      Drug
NAME        Fibrinolysin (human) (INN);
            Fibrinolysin, human;
            Fibrogammin (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
REMARK      ATC code: B01AD05
EFFICACY    Anticoagulant, Thrombolytic
COMMENT     Component of Elase (TN), Elase-Chloromycetin (TN)
INTERACTION  
DBLINKS     CAS: 9004-09-5
            PubChem: 51091756
///
ENTRY       D07423                      Drug
NAME        Defibrotide sodium (JAN/USAN);
            Defitelio (TN)
REMARK      Therapeutic category: 3919
            ATC code: B01AX01
            Product: D07423<JP/US>
EFFICACY    Antithrombotic, Thrombogenesis factor regulator
COMMENT     Polydeoxyribonucleotides from bovine lung or other mammalian organs with molecular weight between 15,000 and 30,000.
            Treatment of hepatic veno-occlusive disease
INTERACTION  
DBLINKS     CAS: 83712-60-1
            PubChem: 51091757
///
ENTRY       D07424                      Drug
NAME        Dextriferron (INN);
            Fedex (TN)
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Same as: C19436
            ATC code: B03AB05 B03AD04
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Iron preparation
INTERACTION  
DBLINKS     CAS: 9004-51-7
            PubChem: 51091758
            ChEBI: 82477
///
ENTRY       D07425                      Drug
NAME        Papaverine (BAN);
            Mesotina (TN)
FORMULA     C20H21NO4
EXACT_MASS  339.1471
MOL_WEIGHT  339.385
SOURCE      Papaver somniferum [TAX:3469]
REMARK      Same as: C06533
            ATC code: A03AD01 G04BE02
            Chemical structure group: DG00043
            Product (DG00043): D02218<JP>
EFFICACY    Antispasmodic, Smooth muscle relaxant, Vasodilator, Phosphodiesterase inhibitor
COMMENT     Papaverine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 58-74-2
            PubChem: 96024428
            ChEBI: 28241
            PDB-CCD: EV1
            LigandBox: D07425
            NIKKAJI: J10.638K
ATOM        25
            1   C8y C    17.3795  -14.8035
            2   C8y C    17.3795  -13.4066
            3   C8y C    18.5668  -15.5020
            4   C8x C    16.1921  -15.5020
            5   C8x C    16.1921  -12.7082
            6   C8x C    18.6367  -12.7082
            7   C1b C    18.5668  -16.8989
            8   N5x N    19.8241  -14.8035
            9   C8y C    15.0047  -14.8035
            10  C8y C    15.0047  -13.4066
            11  C8x C    19.8241  -13.4066
            12  C8y C    19.8241  -17.5974
            13  O2a O    13.7475  -15.5020
            14  O2a O    13.7475  -12.7082
            15  C8x C    21.0813  -16.8989
            16  C8x C    19.8241  -18.9943
            17  C1a C    12.5601  -14.8035
            18  C1a C    12.5601  -13.4066
            19  C8y C    22.2687  -17.5974
            20  C8x C    21.0114  -19.6927
            21  C8y C    22.2685  -18.9943
            22  O2a O    23.4560  -16.8291
            23  O2a O    23.4560  -19.6229
            24  C1a C    24.6434  -17.5275
            25  C1a C    24.7132  -18.9244
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   20  21 2
            26   22  24 1
            27   23  25 1
///
ENTRY       D07426                      Drug
NAME        Noxytiolin (INN);
            Noxythiolin;
            Noxyflex (TN)
FORMULA     C3H8N2OS
EXACT_MASS  120.0357
MOL_WEIGHT  120.1734
REMARK      ATC code: B05CA07
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 15599-39-0
            PubChem: 51091759
            LigandBox: D07426
            NIKKAJI: J9.609A
ATOM        7
            1   N1b N    14.1400  -16.2400
            2   C2c C    15.3524  -15.5400
            3   N1b N    16.5649  -16.2400
            4   C1b C    17.7773  -15.5400
            5   O1a O    18.9897  -16.2400
            6   S0  S    15.3524  -14.1402
            7   C1a C    12.9276  -15.5400
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     1   7 1
///
ENTRY       D07427                      Drug
NAME        Calcium dobesilate (INN);
            Doxium (TN)
FORMULA     (C6H5O5S)2. Ca
EXACT_MASS  417.9341
MOL_WEIGHT  418.4098
REMARK      ATC code: C05BX01
EFFICACY    Vascular protectant
DBLINKS     CAS: 20123-80-2
            PubChem: 51091760
            LigandBox: D07427
            NIKKAJI: J11.003E
ATOM        25
            1   C8x C    18.8914  -17.5598
            2   C8x C    18.8914  -18.9589
            3   C8y C    20.1031  -19.6585
            4   C8y C    21.3148  -18.9589
            5   C8x C    21.3148  -17.5598
            6   C8y C    20.1031  -16.8602
            7   O1a O    20.1031  -15.4612
            8   O1a O    20.1031  -21.0574
            9   S4a S    22.5452  -19.6695
            10  O1d O    23.7569  -20.3690 #-
            11  O1d O    21.8463  -20.8796
            12  O1d O    23.2456  -18.4566
            13  Z   Ca   25.8170  -19.4495 #2+
            14  C8x C    31.0631  -17.5596
            15  C8y C    31.0631  -18.9588
            16  C8y C    32.2748  -19.6583
            17  C8x C    33.4865  -18.9588
            18  C8x C    33.4865  -17.5596
            19  C8y C    32.2748  -16.8600
            20  O1a O    32.2748  -15.4611
            21  O1a O    32.2748  -21.0573
            22  S4a S    29.8515  -19.6583
            23  O1d O    28.6397  -20.3579 #-
            24  O1d O    29.1577  -18.4564
            25  O1d O    30.5564  -20.8797
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12    9  12 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   19  20 1
            20   16  21 1
            21   15  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
///
ENTRY       D07428                      Drug
NAME        Bunaftine (INN)
FORMULA     C21H30N2O
EXACT_MASS  326.2358
MOL_WEIGHT  326.4757
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      ATC code: C01BD03
EFFICACY    Antiarrhythmic, Potassium channel blocker
INTERACTION  
DBLINKS     CAS: 32421-46-8
            PubChem: 51091761
            LigandBox: D07428
            NIKKAJI: J19.759I
ATOM        24
            1   C8x C    16.0300  -18.6900
            2   C8x C    16.0300  -20.0900
            3   C8x C    17.2424  -20.7900
            4   C8y C    18.4549  -20.0900
            5   C8y C    18.4549  -18.6900
            6   C8x C    17.2424  -17.9900
            7   C8x C    19.6673  -20.7900
            8   C8x C    20.8797  -20.0900
            9   C8x C    20.8797  -18.6900
            10  C8y C    19.6673  -17.9900
            11  C5a C    19.6673  -16.5900
            12  N1c N    20.8818  -15.8888
            13  O5a O    18.4569  -15.8912
            14  C1b C    22.0783  -16.5798
            15  C1b C    20.8818  -14.4902
            16  C1b C    22.0779  -13.7995
            17  C1b C    23.2653  -14.4851
            18  C1a C    24.4565  -13.7972
            19  C1b C    23.2651  -15.8946
            20  N1c N    24.4566  -16.5828
            21  C1b C    25.6460  -15.8961
            22  C1b C    24.4566  -17.9897
            23  C1a C    26.8362  -16.5835
            24  C1a C    25.6490  -18.6784
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1
///
ENTRY       D07429                      Drug
NAME        Crilanomer (INN)
REMARK      ATC code: D03AX09
EFFICACY    Cicatrizant
COMMENT     Starch [CPD:C00369] polymer with Acrylonitrile [CPD:C01998].
DBLINKS     PubChem: 51091762
///
ENTRY       D07430                      Drug
NAME        Propenidazole (INN)
FORMULA     C11H13N3O5
EXACT_MASS  267.0855
MOL_WEIGHT  267.238
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
REMARK      ATC code: G01AF14 P01AB05
EFFICACY    Antiprotozoal
COMMENT     Nitroimidazole derivative
DBLINKS     CAS: 76448-31-2
            PubChem: 51091763
            LigandBox: D07430
ATOM        19
            1   C8x C    25.3400  -19.3200
            2   C8y C    26.7400  -19.3200
            3   N4y N    27.1600  -18.0600
            4   C8y C    26.0400  -17.2200
            5   N5x N    24.9200  -18.0600
            6   O3a O    26.7400  -21.7700
            7   N2b N    27.4400  -20.5800 #+
            8   O3a O    28.9800  -20.5800 #-
            9   C2b C    26.0400  -15.8200
            10  C2c C    24.8276  -15.1200
            11  C5a C    23.6321  -15.8104
            12  C1a C    22.4447  -15.1249
            13  O5a O    23.6320  -17.2197
            14  C7a C    24.8275  -13.7202
            15  O6a O    23.6319  -13.0298
            16  O7a O    26.0568  -13.0103
            17  C1b C    27.2608  -13.7054
            18  C1a C    28.4437  -13.0223
            19  C1a C    28.4963  -17.6426
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     6   7 2
            7     2   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19    3  19 1
///
ENTRY       D07431                      Drug
NAME        Somatostatin (INN)
FORMULA     C76H104N18O19S2
EXACT_MASS  1636.7167
MOL_WEIGHT  1637.8782
SEQUENCE    Ala Gly Cys Lys Asn Phe Phe Trp Lys Thr Phe Thr Ser Cys
            (Disulfide bridge: 3-14)
  TYPE      Peptide
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB01
EFFICACY    Hemostatic (gastrointestinal tract), Somatostatin receptor agonist
COMMENT     Peptide hormone
            Hypothelamic hormones
            growth hormone release inhibitor, GH-RIF
TARGET      SSTR [HSA:6751 6752 6753 6754 6755] [KO:K04217 K04218 K04219 K04220 K04221]
INTERACTION  
DBLINKS     CAS: 38916-34-6
            PubChem: 96024429
            ChEBI: 64628
            NIKKAJI: J246.129C
///
ENTRY       D07432            Mixture   Drug
NAME        Streptoduocin (BAN);
            Streptomycin sulfate and dihydrostreptomycin sulfate
COMPONENT   Dihydrostreptomycin sulfate [DR:D02512], Streptomycin sulfate [DR:D01350]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GA02
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 51091764
///
ENTRY       D07433                      Drug
NAME        Xibornol (INN)
FORMULA     C18H26O
EXACT_MASS  258.1984
MOL_WEIGHT  258.3984
REMARK      ATC code: J01XX02
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 13741-18-9
            PubChem: 51091765
            ChEBI: 131713
            LigandBox: D07433
            NIKKAJI: J9.740C
ATOM        19
            1   C1z C    24.8166  -18.3620
            2   C1z C    24.0731  -17.2806
            3   C1y C    26.1007  -19.0379
            4   C1x C    23.2621  -18.6324
            5   C1a C    25.1545  -17.4158
            6   C1y C    24.0731  -19.5110
            7   C1a C    24.5462  -16.4020
            8   C1a C    23.3297  -16.8075
            9   C1x C    25.4249  -20.4572
            10  C1x C    22.5186  -19.9841
            11  C8y C    27.3835  -18.6114
            12  C8x C    28.6001  -19.2885
            13  C8y C    29.8020  -18.5706
            14  C8y C    29.8513  -17.1708
            15  C8x C    28.5625  -16.4910
            16  C8y C    27.3605  -17.2089
            17  O1a O    26.1493  -16.5345
            18  C1a C    31.0477  -16.4771
            19  C1a C    31.0113  -19.2854
BOND        21
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1
            5     2   8 1
            6     3   9 1
            7     4  10 1
            8     6   9 1
            9     6  10 1
            10    1   2 1
            11    1   3 1
            12    3  11 1 #Down
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   16  17 1
            20   14  18 1
            21   13  19 1
///
ENTRY       D07434                      Drug
NAME        Polyestradiol phosphate (INN);
            Estradurin (TN)
FORMULA     (C18H22O4P)n
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: L02AA02
EFFICACY    Antineoplastic, Estrogen receptor agonist
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 28014-46-2
            PubChem: 51091766
ATOM        26
            1   C8x C    20.3700  -22.9600
            2   C8x C    20.3700  -24.3600
            3   C8x C    21.5600  -25.0600
            4   C8y C    22.8200  -24.3600
            5   C8y C    22.8200  -22.9600
            6   C8x C    21.5600  -22.2600
            7   C1x C    24.0100  -25.0600
            8   C1x C    25.2000  -24.3600
            9   C1y C    25.2000  -22.9600
            10  C1y C    24.0100  -22.2600
            11  C1y C    26.4600  -22.2600
            12  C1z C    26.4600  -20.8600
            13  C1x C    25.2000  -20.1600
            14  C1x C    24.0100  -20.8600
            15  C1a C    26.4600  -19.4600
            16  Z   *    18.6200  -24.3600
            17  C1x C    28.8849  -22.2600
            18  C1x C    28.8849  -20.8600
            19  C1y C    27.6724  -20.1600
            20  O2b O    27.6724  -18.7602
            21  P1b P    28.8680  -18.0698
            22  O1c O    30.0614  -17.3757
            23  O1c O    29.5584  -19.2616
            24  O1c O    28.1551  -16.8390
            25  Z   *    32.4984  -19.2616
            26  Z   *    32.5057  -17.3544
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 1 #Up
            18    2  16 1
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 1
            27   21  24 2
            28   23  25 1
            29   22  26 1
BRACKET     1    20.0900  -25.5500   20.0900  -15.9600
            1    31.6400  -16.1700   31.6400  -25.7600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  23  24  25  26  27
  REPEAT    1 
///
ENTRY       D07435            Mixture   Drug
NAME        Papaveretum (BAN);
            Omnopon (TN)
COMPONENT   Morphine hydrochloride [DR:D02271], Papaverine hydrochloride [DR:D02218], Codeine hydrochloride [DR:D07740]
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AA10
EFFICACY    Analgesic, Sedative
COMMENT     A mixture of 253 parts of Morphine hydrochloride, 23 parts of Papaverine hydrochlorodie and 20 parts of Codeine hydrochloride.
INTERACTION  
DBLINKS     CAS: 8002-76-4
            PubChem: 51091767
///
ENTRY       D07436                      Drug
NAME        Afelimomab (INN)
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      ATC code: L04AB03
EFFICACY    Immunosuppressant, Anti-TNF-alpha antibody
COMMENT     Monoclonal antibody
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 156227-98-4
            PubChem: 51091768
///
ENTRY       D07437                      Drug
NAME        Eptotermin alfa (INN);
            Osigraft (TN)
FORMULA     (C683H1061N197O208S10)2
EXACT_MASS  31341.1418
MOL_WEIGHT  31361.1551
SEQUENCE    STGSKQRSQN RSKTPKNQEA LRMANVAENS SSDQRQACKK HELYVSFRDL GWQDWIIAPE
            GYAAYYCEGE CAFPLNSYMN ATNHAIVQTL VHFINPETVP KPCCAPTQLN AISVLYFDDS
            SNVILKKYRN MVVRACGCH
  TYPE      Peptide
REMARK      ATC code: M05BC02
EFFICACY    Osteoinductive
DBLINKS     CAS: 129805-33-0
            PubChem: 51091769
///
ENTRY       D07438                      Drug
NAME        Chiniofon (INN)
FORMULA     C9H6INO4S. HCO3. Na
EXACT_MASS  434.8886
MOL_WEIGHT  435.1243
REMARK      ATC code: P01AX01
EFFICACY    Antiprotozoal
COMMENT     Quinoline derivative
DBLINKS     CAS: 8002-90-2
            PubChem: 51091770
            LigandBox: D07438
ATOM        21
            1   C8y C    20.8603  -17.0103
            2   C8x C    20.8603  -18.4104
            3   C8y C    22.0727  -19.1104
            4   C8y C    23.2852  -18.4104
            5   C8y C    23.2852  -17.0103
            6   C8y C    22.0727  -16.3103
            7   C8x C    24.4977  -19.1104
            8   C8x C    25.7101  -18.4104
            9   C8x C    25.7101  -17.0103
            10  N5x N    24.4977  -16.3103
            11  O1a O    22.0727  -14.9105
            12  X   I    19.6479  -16.3103
            13  S4a S    22.0727  -20.5102
            14  O1d O    22.0727  -21.9102
            15  O1d O    23.4727  -20.5102
            16  O1d O    20.6727  -20.5102
            17  C6a C    29.0505  -18.1304
            18  O6a O    30.2630  -18.8304 #-
            19  O6a O    27.8381  -18.8304
            20  O6a O    29.0505  -16.7303
            21  Z   Na   32.1207  -18.8869 #+
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
            15   13  14 1
            16   13  15 2
            17   13  16 2
            18   17  18 1
            19   17  19 1
            20   17  20 2
///
ENTRY       D07439                      Drug
NAME        Papaverine sulfate;
            Papaverine SAD (TN)
FORMULA     (C20H21NO4)2. H2SO4
EXACT_MASS  776.2615
MOL_WEIGHT  776.8486
REMARK      ATC code: A03AD01 G04BE02
            Chemical structure group: DG00043
            Product (DG00043): D02218<JP>
EFFICACY    Antispasmodic, Smooth muscle relaxant, Vasodilator, Phosphodiesterase inhibitor
COMMENT     Papaverine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 32808-09-6
            PubChem: 96024430
            LigandBox: D07439
ATOM        55
            1   C8y C    16.5900  -16.5200
            2   C8y C    16.5900  -15.1900
            3   C8y C    17.7800  -17.2200
            4   C8x C    15.4000  -17.2200
            5   C8x C    15.4000  -14.4900
            6   C8x C    17.8500  -14.4900
            7   C1b C    17.7800  -18.6200
            8   N5x N    19.0400  -16.5200
            9   C8y C    14.2100  -16.5200
            10  C8y C    14.2100  -15.1900
            11  C8x C    19.0400  -15.1900
            12  C8y C    19.0400  -19.3200
            13  O2a O    12.9500  -17.2200
            14  O2a O    12.9500  -14.4900
            15  C8x C    20.3000  -18.6200
            16  C8x C    19.0400  -20.7200
            17  C1a C    11.7600  -16.5200
            18  C1a C    11.7600  -15.1900
            19  C8y C    21.4900  -19.3200
            20  C8x C    20.2300  -21.4200
            21  C8y C    21.5600  -20.7200
            22  O2a O    22.6800  -18.5500
            23  O2a O    22.6800  -21.3500
            24  C1a C    23.8700  -19.2500
            25  C1a C    23.9400  -20.6500
            26  S4a S    31.7800  -18.0600
            27  O1d O    31.7800  -16.6600
            28  O1d O    31.7800  -19.4600
            29  O1d O    33.1800  -18.0600
            30  O1d O    30.3800  -18.0600
            31  C8y C    16.5900  -16.5200
            32  C8y C    16.5900  -15.1900
            33  C8x C    15.4000  -14.4900
            34  C8y C    14.2100  -15.1900
            35  O2a O    12.9500  -14.4900
            36  C1a C    11.7600  -15.1900
            37  C8y C    14.2100  -16.5200
            38  C8x C    15.4000  -17.2200
            39  O2a O    12.9500  -17.2200
            40  C1a C    11.7600  -16.5200
            41  C8x C    17.8500  -14.4900
            42  C8x C    19.0400  -15.1900
            43  N5x N    19.0400  -16.5200
            44  C8y C    17.7800  -17.2200
            45  C1b C    17.7800  -18.6200
            46  C8y C    19.0400  -19.3200
            47  C8x C    20.3000  -18.6200
            48  C8y C    21.4900  -19.3200
            49  C8y C    21.5600  -20.7200
            50  O2a O    22.6800  -21.3500
            51  C1a C    23.9400  -20.6500
            52  C8x C    20.2300  -21.4200
            53  C8x C    19.0400  -20.7200
            54  O2a O    22.6800  -18.5500
            55  C1a C    23.8700  -19.2500
BOND        58
            1    26  27 2
            2    26  28 2
            3    26  29 1
            4    26  30 1
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     2   5 2
            9     2   6 1
            10    3   7 1
            11    3   8 2
            12    4   9 1
            13    5  10 1
            14    6  11 2
            15    7  12 1
            16    9  13 1
            17   10  14 1
            18   12  15 1
            19   12  16 2
            20   13  17 1
            21   14  18 1
            22   15  19 2
            23   16  20 1
            24   19  21 1
            25   19  22 1
            26   21  23 1
            27    8  11 1
            28    9  10 2
            29   20  21 2
            30   22  24 1
            31   23  25 1
            32   31  32 1
            33   31  44 1
            34   31  38 2
            35   32  33 2
            36   32  41 1
            37   44  45 1
            38   44  43 2
            39   38  37 1
            40   33  34 1
            41   41  42 2
            42   45  46 1
            43   37  39 1
            44   34  35 1
            45   46  47 1
            46   46  53 2
            47   39  40 1
            48   35  36 1
            49   47  48 2
            50   53  52 1
            51   48  49 1
            52   48  54 1
            53   49  50 1
            54   43  42 1
            55   37  34 2
            56   52  49 2
            57   54  55 1
            58   50  51 1
BRACKET     1     9.1000  -22.1900    9.1000  -12.7400
            1    26.1800  -12.7400   26.1800  -22.1900
            1  2
  ORIGINAL  1    1   2   5  10  14  18   9   4  13  17   6  11   8   3   7  12
            1   15  19  21  23  25  20  16  22  24
  REPEAT    1   31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46
            1   47  48  49  50  51  52  53  54  55
///
ENTRY       D07440                      Drug
NAME        Alverine (INN)
FORMULA     C20H27N
EXACT_MASS  281.2144
MOL_WEIGHT  281.4351
REMARK      ATC code: A03AX08
            Chemical structure group: DG00049
EFFICACY    Antispasmodic, Smooth muscle relaxant
DBLINKS     CAS: 150-59-4
            PubChem: 51091771
            ChEBI: 518413
            LigandBox: D07440
            NIKKAJI: J5.855F
ATOM        21
            1   C8x C    19.3200  -18.6200
            2   C8y C    19.3200  -17.2200
            3   C8x C    18.1300  -16.5200
            4   C8x C    16.8700  -17.2200
            5   C8x C    16.8700  -18.6200
            6   C8x C    18.1300  -19.3200
            7   C1b C    20.5100  -16.5200
            8   C1b C    21.7700  -17.2200
            9   C1b C    22.9600  -16.5200
            10  N1c N    24.1500  -17.2200
            11  C1b C    25.4100  -16.5200
            12  C1b C    26.6000  -17.2200
            13  C1b C    27.7900  -16.5200
            14  C8y C    29.0500  -17.2200
            15  C1b C    24.1500  -18.6200
            16  C1a C    25.4100  -19.3200
            17  C8x C    29.0500  -18.6200
            18  C8x C    30.2400  -19.3200
            19  C8x C    31.4300  -18.6200
            20  C8x C    31.4300  -17.2200
            21  C8x C    30.2400  -16.5200
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
///
ENTRY       D07441                      Drug
NAME        Amantadine (INN)
FORMULA     C10H17N
EXACT_MASS  151.1361
MOL_WEIGHT  151.2487
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02841  Viral uncoating inhibitor
            Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01967  Antiparkinson agent
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Same as: C06818
            ATC code: N04BB01
            Chemical structure group: DG00860
            Product (DG00860): D00777<JP/US>
EFFICACY    Antiviral, M2 protein inhibitor, Antiparkinsonian, Dopamine secretagogue
COMMENT     Adamantane derivative
TARGET      Influenza A virus M2 [KO:K19394]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 768-94-5
            PubChem: 51091772
            ChEBI: 2618
            PDB-CCD: 308
            LigandBox: D07441
            NIKKAJI: J6.971J
ATOM        11
            1   C1z C    24.7800  -16.7300
            2   C1x C    23.7300  -17.3600
            3   C1x C    24.1500  -18.2000
            4   C1x C    25.8300  -17.3600
            5   N1a N    24.7800  -15.5400
            6   C1y C    23.7300  -18.5500
            7   C1y C    24.1500  -19.3200
            8   C1y C    25.8300  -18.5500
            9   C1x C    22.4700  -19.8100
            10  C1x C    24.7800  -19.1800
            11  C1x C    25.3400  -20.3700
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1
///
ENTRY       D07442                      Drug
NAME        Ambroxol (INN);
            Tabcin (TN)
FORMULA     C13H18Br2N2O
EXACT_MASS  375.9786
MOL_WEIGHT  378.1028
REMARK      ATC code: R05CB06
            Chemical structure group: DG01073
            Product (DG01073): D01479<JP>
EFFICACY    Expectorant, Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 18683-91-5
            PubChem: 51091773
            LigandBox: D07442
            NIKKAJI: J13.659J
ATOM        18
            1   C8y C    19.8800  -17.5700
            2   C8x C    19.8800  -18.9700
            3   C8y C    21.1400  -19.6700
            4   C8y C    22.3300  -18.9700
            5   C8y C    22.3300  -17.5700
            6   C8x C    21.1400  -16.8700
            7   X   Br   18.6900  -16.8700
            8   X   Br   21.1400  -21.0700
            9   N1a N    23.5200  -19.6700
            10  C1b C    23.5200  -16.8700
            11  N1b N    24.7800  -17.5700
            12  C1y C    25.9700  -16.8700
            13  C1x C    27.1600  -17.5700
            14  C1x C    28.3500  -16.8700
            15  C1y C    28.3500  -15.4700
            16  C1x C    27.1600  -14.7700
            17  C1x C    25.9700  -15.4700
            18  O1a O    29.6100  -14.7700
BOND        19
            1     4   9 1
            2     2   3 1
            3     5  10 1
            4     3   4 2
            5    10  11 1
            6     4   5 1
            7     5   6 2
            8     6   1 1
            9     1   7 1
            10    3   8 1
            11    1   2 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1 #Up
///
ENTRY       D07443                      Drug
NAME        Amfenac (INN)
FORMULA     C15H13NO3
EXACT_MASS  255.0895
MOL_WEIGHT  255.2686
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      Chemical structure group: DG01249
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Phenylacetic acid derivative
            nonsteroidal antiinflammatory drugs (NSAIDs)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 51579-82-9
            PubChem: 51091774
            ChEBI: 75915
            LigandBox: D07443
            NIKKAJI: J11.225I
ATOM        19
            1   C8x C    18.6900  -17.9200
            2   C8x C    18.6900  -19.3200
            3   C8x C    19.9500  -20.0200
            4   C8x C    21.1400  -19.3200
            5   C8y C    21.1400  -17.9200
            6   C8x C    19.9500  -17.2200
            7   C5a C    22.3300  -17.2200
            8   C8y C    23.5200  -17.9200
            9   O5a O    22.3300  -15.8200
            10  C8x C    23.5200  -19.3200
            11  C8x C    24.7800  -20.0200
            12  C8x C    25.9700  -19.3200
            13  C8y C    25.9700  -17.9200
            14  C8y C    24.7800  -17.2200
            15  N1a N    24.7800  -15.8200
            16  C1b C    27.1600  -17.2200
            17  C6a C    28.4200  -17.9200
            18  O6a O    29.6100  -17.2200
            19  O6a O    28.4200  -19.3200
BOND        20
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   1 1
            6     8  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   8 1
            12   14  15 1
            13    5   7 1
            14   13  16 1
            15   16  17 1
            16    7   8 1
            17   17  18 1
            18    1   2 2
            19   17  19 2
            20    7   9 2
///
ENTRY       D07444                      Drug
NAME        Amfepramone (INN);
            Diethylpropion (BAN)
FORMULA     C13H19NO
EXACT_MASS  205.1467
MOL_WEIGHT  205.2961
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Same as: C06954
            ATC code: A08AA03
            Chemical structure group: DG00104
            Product (DG00104): D03801<US>
EFFICACY    Appetite suppressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 90-84-6
            PubChem: 51091775
            ChEBI: 4530
            LigandBox: D07444
            NIKKAJI: J4.327C
ATOM        15
            1   C8y C    16.8000  -16.5200
            2   C5a C    17.9900  -15.8200
            3   C8x C    15.6100  -15.8200
            4   C8x C    16.8000  -17.9200
            5   C1c C    19.2500  -16.5200
            6   O5a O    17.9900  -14.4200
            7   C8x C    14.3500  -16.5200
            8   C8x C    15.6100  -18.6200
            9   N1c N    20.4400  -15.8200
            10  C1a C    19.2500  -17.9200
            11  C8x C    14.3500  -17.9200
            12  C1b C    21.6300  -16.5200
            13  C1b C    20.4400  -14.4200
            14  C1a C    22.8900  -15.8200
            15  C1a C    21.6300  -13.7200
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    8  11 1
///
ENTRY       D07445                      Drug
NAME        Amfetamine (INN);
            Amphetamine;
            Amfetamin (TN);
            Adzenys (TN);
            Dyanavel (TN)
FORMULA     C9H13N
EXACT_MASS  135.1048
MOL_WEIGHT  135.2062
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07514
            ATC code: N06BA01
            Chemical structure group: DG00966
            Product (DG00966): D07445<US> D02074<US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 300-62-9
            PubChem: 51091776
            ChEBI: 2679
            LigandBox: D07445
            NIKKAJI: J231.296D
ATOM        10
            1   C8y C    18.0426  -15.4812
            2   C8x C    16.8566  -14.7835
            3   C8x C    18.0426  -16.8766
            4   C1b C    19.2287  -14.7835
            5   C8x C    15.6008  -15.4812
            6   C8x C    16.8566  -17.5742
            7   C1c C    20.4845  -15.4812
            8   C8x C    15.6008  -16.8766
            9   N1a N    21.6705  -14.7835
            10  C1a C    20.4845  -16.8766
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 1
            10    6   8 1
///
ENTRY       D07446                      Drug
NAME        Amfetaminil (INN);
            AN 1 (TN)
FORMULA     C17H18N2
EXACT_MASS  250.147
MOL_WEIGHT  250.3382
EFFICACY    Antiobesity, Stimulant (central)
COMMENT     Active form of prodrug: Amphetamine [DR:D07445]
DBLINKS     CAS: 17590-01-1
            PubChem: 51091777
            LigandBox: D07446
            NIKKAJI: J9.101D
ATOM        19
            1   C8x C    18.6558  -17.9301
            2   C8x C    18.6558  -19.3266
            3   C8x C    19.8652  -20.0249
            4   C8x C    21.0747  -19.3266
            5   C8y C    21.0747  -17.9301
            6   C8x C    19.8652  -17.2318
            7   C1b C    22.3091  -17.2318
            8   C1c C    23.5186  -17.9301
            9   N1b N    24.7280  -17.2318
            10  C1c C    25.9374  -17.9301
            11  C8y C    27.1469  -17.2318
            12  C8x C    28.3769  -17.9423
            13  C8x C    29.5865  -17.2442
            14  C8x C    29.5867  -15.8477
            15  C8x C    28.3567  -15.1372
            16  C8x C    27.1471  -15.8353
            17  C3b C    25.9374  -19.3265
            18  N3a N    25.9374  -20.7230
            19  C1a C    23.5186  -19.3264
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   10  17 1
            19   17  18 3
            20    8  19 1
///
ENTRY       D07447                      Drug
NAME        Amiloride (INN);
            Amiclaran (TN)
FORMULA     C6H8ClN7O
EXACT_MASS  229.0479
MOL_WEIGHT  229.627
CLASS       Cardiovascular agent
             DG01885  Potassium-sparing diuretic
REMARK      Same as: C06821
            ATC code: C03DB01
            Chemical structure group: DG00275
            Product (DG00275): D00649<US>
EFFICACY    Diuretic, Epithelial sodium channel blocker
COMMENT     potassium-sparing diuretic
TARGET      SCNN1 [HSA:6337 6338 6340] [KO:K04824 K04825 K04827]
INTERACTION  
DBLINKS     CAS: 2609-46-3
            PubChem: 51091778
            ChEBI: 2639
            PDB-CCD: AMR
            LigandBox: D07447
            NIKKAJI: J9.514A
ATOM        15
            1   C8y C    23.5900  -17.9200
            2   C5a C    24.7800  -18.6200
            3   C8y C    23.5900  -16.5200
            4   N5x N    22.3300  -18.6200
            5   N1b N    25.9700  -17.9200
            6   O5a O    24.7800  -20.0200
            7   N5x N    22.3300  -15.8200
            8   N1a N    24.7800  -15.8200
            9   C8y C    21.1400  -17.9200
            10  C2c C    27.1600  -18.6200
            11  C8y C    21.1400  -16.5200
            12  X   Cl   19.9500  -18.6200
            13  N1a N    28.4200  -17.9200
            14  N2a N    27.1600  -20.0200
            15  N1a N    19.9500  -15.8200
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15    9  11 2
///
ENTRY       D07448                      Drug
NAME        Amitriptyline (INN);
            Laroxyl (TN)
FORMULA     C20H23N
EXACT_MASS  277.1831
MOL_WEIGHT  277.4033
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06824
            ATC code: N06AA09
            Chemical structure group: DG00934
            Product (DG00934): D00809<JP/US>
EFFICACY    Antidepressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 50-48-6
            PubChem: 51091779
            ChEBI: 2666
            PDB-CCD: TP0
            LigandBox: D07448
            NIKKAJI: J4.103C
ATOM        21
            1   C1x C    21.9800  -21.2100
            2   C8y C    21.1400  -20.0900
            3   C8y C    21.4200  -18.6900
            4   C2y C    22.6800  -18.1300
            5   C1x C    23.3800  -21.2100
            6   C8y C    23.9400  -18.7600
            7   C8y C    24.2900  -20.1600
            8   C8x C    20.4400  -17.7100
            9   C8x C    19.1100  -18.1300
            10  C8x C    18.7600  -19.4600
            11  C8x C    19.7400  -20.4400
            12  C8x C    25.6200  -20.5800
            13  C8x C    26.6700  -19.6000
            14  C8x C    26.3200  -18.2700
            15  C8x C    24.9900  -17.8500
            16  C2b C    22.6800  -16.7300
            17  C1b C    23.8700  -16.1000
            18  C1b C    25.0600  -16.8000
            19  N1c N    26.3200  -16.1000
            20  C1a C    27.5100  -16.8000
            21  C1a C    26.3200  -14.7000
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D07449                      Drug
NAME        Amitriptylinoxide (INN)
FORMULA     C20H23NO
EXACT_MASS  293.178
MOL_WEIGHT  293.4027
EFFICACY    Antidepressant
COMMENT     Tricyclic antidepressants
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 4317-14-0
            PubChem: 51091780
            LigandBox: D07449
            NIKKAJI: J9.621K
ATOM        22
            1   C1x C    25.7656  -21.5652
            2   C8y C    24.9254  -20.4449
            3   C8y C    25.2055  -19.0446
            4   C2y C    26.4658  -18.4844
            5   C1x C    27.1660  -21.5652
            6   C8y C    27.7261  -19.1146
            7   C8y C    28.0762  -20.5149
            8   C8x C    24.2253  -18.0643
            9   C8x C    22.8949  -18.4844
            10  C8x C    22.5449  -19.8148
            11  C8x C    23.5251  -20.7950
            12  C8x C    29.4065  -20.9350
            13  C8x C    30.4568  -19.9548
            14  C8x C    30.1067  -18.6245
            15  C8x C    28.7764  -18.2044
            16  C2b C    26.4658  -17.0841
            17  C1b C    27.6561  -16.4539
            18  C1b C    28.8464  -17.1541
            19  N1d N    30.1067  -16.4539 #+
            20  O3a O    31.6694  -15.5438 #-
            21  C1a C    30.8069  -17.6666
            22  C1a C    29.4165  -15.2354
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
///
ENTRY       D07450                      Drug
NAME        Amlodipine (USP/INN);
            Norvasc (TN)
FORMULA     C20H25ClN2O5
EXACT_MASS  408.1452
MOL_WEIGHT  408.8759
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06825
            ATC code: C08CA01
            Chemical structure group: DG00322
            Product (DG00322): D00615<JP/US> D11881<US>
            Product (mixture): D10805<JP> D11069<US> D11581<US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 88150-42-9
            PubChem: 51091781
            ChEBI: 2668
            LigandBox: D07450
            NIKKAJI: J33.383B
ATOM        28
            1   C1y C    22.9600  -16.8000
            2   C2y C    24.1500  -16.1000
            3   C2y C    21.7700  -16.1000
            4   C8y C    22.9600  -19.1800
            5   C2y C    24.1500  -14.7000
            6   C7a C    25.3400  -16.8000
            7   C2y C    21.7700  -14.7000
            8   C7a C    20.5800  -16.7300
            9   C8y C    24.1500  -19.8800
            10  C8x C    21.7700  -19.8800
            11  N1x N    22.9600  -14.0000
            12  C1b C    25.3400  -14.0000
            13  O7a O    26.5300  -16.1000
            14  O6a O    25.3400  -18.1300
            15  C1a C    20.5800  -14.0000
            16  O7a O    19.3900  -16.1000
            17  O6a O    20.5800  -18.1300
            18  C8x C    24.1500  -21.2100
            19  X   Cl   25.3400  -19.1800
            20  C8x C    21.7700  -21.2100
            21  O2a O    26.5300  -14.7000
            22  C1b C    27.7200  -16.8000
            23  C1a C    18.2000  -16.7300
            24  C8x C    22.9600  -21.9100
            25  C1b C    27.7200  -14.0000
            26  C1a C    28.9100  -16.1000
            27  C1b C    28.9100  -14.7000
            28  N1a N    30.1000  -14.0000
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18    9  19 1
            19   10  20 1
            20   12  21 1
            21   13  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28    7  11 1
            29   20  24 2
///
ENTRY       D07451                      Drug
NAME        Amosulalol (INN)
FORMULA     C18H24N2O5S
EXACT_MASS  380.1406
MOL_WEIGHT  380.4586
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Chemical structure group: DG01302
            Product (DG01302): D01469<JP>
EFFICACY    Antihypertansive, alpha1/beta-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 85320-68-9
            PubChem: 51091782
            LigandBox: D07451
            NIKKAJI: J369.630H
ATOM        26
            1   C8y C    18.1300  -17.5700
            2   C8x C    18.1300  -18.9700
            3   C8x C    19.3900  -19.6700
            4   C8y C    20.5800  -18.9700
            5   C8x C    20.5800  -17.5700
            6   C8y C    19.3900  -16.8700
            7   C1a C    16.9400  -16.8700
            8   S4a S    19.3900  -15.4700
            9   N1a N    19.3900  -14.0700
            10  O3c O    17.9200  -15.4700
            11  O3c O    20.7200  -15.4700
            12  C1c C    21.8400  -19.6700
            13  C1b C    23.0300  -18.9700
            14  O1a O    21.8400  -21.0700
            15  N1b N    24.2200  -19.6700
            16  C1b C    25.4100  -18.9700
            17  C1b C    26.6000  -19.6700
            18  O2a O    27.7900  -18.9700
            19  C8y C    28.9800  -19.6700
            20  C8y C    28.9800  -21.0700
            21  C8x C    30.2400  -21.7700
            22  C8x C    31.4300  -21.0700
            23  C8x C    31.4300  -19.6700
            24  C8x C    30.2400  -18.9700
            25  O2a O    27.7900  -21.8400
            26  C1a C    26.5300  -21.1400
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    4  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   20  25 1
            27   25  26 1
///
ENTRY       D07452                      Drug
NAME        Amoxicillin (INN);
            AMPC;
            Amoxicillin (TN)
FORMULA     C16H19N3O5S
EXACT_MASS  365.1045
MOL_WEIGHT  365.4042
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C06827
            ATC code: J01CA04
            Chemical structure group: DG00520
            Product (DG00520): D00229<JP/US>
            Product (mixture): D10246<US> D10519<JP> D10520<JP> D10774<JP> D10775<JP/US> D11858<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 26787-78-0
            PubChem: 51091783
            ChEBI: 2676
            LigandBox: D07452
            NIKKAJI: J3.165H
ATOM        25
            1   C1y C    25.2700  -16.8000
            2   C5x C    25.2700  -18.2000
            3   N1y N    26.6700  -18.2000
            4   C1y C    26.6700  -16.8000
            5   C1y C    28.0000  -18.6200
            6   C1z C    28.8400  -17.5000
            7   S2x S    28.0000  -16.3800
            8   C1a C    29.8200  -18.4800
            9   C1a C    29.8200  -16.5200
            10  C6a C    28.4900  -20.0200
            11  O6a O    29.8900  -20.0200
            12  O6a O    27.6500  -21.1400
            13  N1b N    24.0800  -16.1000
            14  C5a C    22.8900  -16.8000
            15  O5x O    24.0800  -18.9000
            16  O5a O    22.8900  -18.2000
            17  C1c C    21.6300  -16.1000
            18  C8y C    20.4400  -16.8000
            19  N1a N    21.6300  -14.7000
            20  C8x C    19.2500  -16.1000
            21  C8x C    17.9900  -16.8000
            22  C8y C    17.9900  -18.2000
            23  C8x C    19.2500  -18.9000
            24  C8x C    20.4400  -18.2000
            25  O1a O    16.8000  -18.9000
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1
///
ENTRY       D07453                      Drug
NAME        Amtolmetin guacil (INN);
            Artromed (TN)
FORMULA     C24H24N2O5
EXACT_MASS  420.1685
MOL_WEIGHT  420.4578
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     nonsteroidal antiinflammatory drugs (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 87344-06-7
            PubChem: 51091784
            LigandBox: D07453
            NIKKAJI: J428.389I
ATOM        31
            1   O7a O    31.0100  -20.4400
            2   C7a C    29.8200  -19.7400
            3   C1b C    28.5600  -20.4400
            4   N1b N    27.3700  -19.7400
            5   C5a C    26.1800  -20.4400
            6   C1b C    24.9200  -19.7400
            7   C8y C    23.7300  -20.4400
            8   C8y C    32.2000  -19.7400
            9   C8x C    32.2000  -18.3400
            10  C8x C    33.4600  -17.6400
            11  C8x C    34.6500  -18.3400
            12  C8x C    34.6500  -19.7400
            13  C8y C    33.4600  -20.4400
            14  O2a O    33.4600  -21.8400
            15  C1a C    34.6500  -22.5400
            16  O6a O    29.8200  -18.3400
            17  O5a O    26.1800  -21.8400
            18  C8x C    23.3100  -21.7700
            19  C8x C    21.9100  -21.7700
            20  C8y C    21.4900  -20.4400
            21  N4y N    22.6100  -19.6000
            22  C1a C    22.6100  -18.2000
            23  C5a C    20.3000  -19.7400
            24  C8y C    19.1100  -20.4400
            25  O5a O    20.3000  -18.3400
            26  C8x C    19.1100  -21.8400
            27  C8x C    17.8500  -22.5400
            28  C8y C    16.7300  -21.8400
            29  C8x C    16.7300  -20.4400
            30  C8x C    17.8500  -19.7400
            31  C1a C    15.4700  -22.5400
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   13  14 1
            15   14  15 1
            16    2  16 2
            17    5  17 2
            18    7  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22    7  21 1
            23   21  22 1
            24   23  24 1
            25   23  20 1
            26   23  25 2
            27   24  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   24  30 1
            33   28  31 1
///
ENTRY       D07454                      Drug
NAME        Amylocaine (BAN)
FORMULA     C14H21NO2
EXACT_MASS  235.1572
MOL_WEIGHT  235.322
REMARK      Same as: C14169
            Chemical structure group: DG01247
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 644-26-8
            PubChem: 51091785
            ChEBI: 34981
            LigandBox: D07454
            NIKKAJI: J13.802I
ATOM        17
            1   C8x C    22.0500  -16.6600
            2   C8x C    22.0500  -18.0600
            3   C8x C    23.3100  -18.7600
            4   C8y C    24.5000  -18.0600
            5   C8x C    24.5000  -16.6600
            6   C8x C    23.3100  -15.9600
            7   C7a C    25.6900  -18.7600
            8   O7a O    26.9500  -18.0600
            9   C1d C    28.1400  -18.7600
            10  C1b C    29.3300  -18.0600
            11  N1c N    30.5900  -18.7600
            12  C1a C    31.7800  -18.0600
            13  O6a O    25.6900  -20.1600
            14  C1b C    26.9500  -19.4600
            15  C1a C    29.3300  -19.4600
            16  C1a C    30.5900  -20.1600
            17  C1a C    26.9500  -20.8600
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  13 2
            14    9  14 1
            15    9  15 1
            16   11  16 1
            17   14  17 1
///
ENTRY       D07455                      Drug
NAME        Anagrelide (INN/BAN)
FORMULA     C10H7Cl2N3O
EXACT_MASS  254.9966
MOL_WEIGHT  256.0881
CLASS       Cardiovascular agent
             DG01507  Phosphodiesterase III inhibitor
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: L01XX35
            Chemical structure group: DG00727
            Product (DG00727): D10255<JP/US>
EFFICACY    Thrombocythemia treatment, Platelet aggregation inhibitor, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 68475-42-3
            PubChem: 51091786
            ChEBI: 142290
            PDB-CCD: J33
            LigandBox: D07455
            NIKKAJI: J18.596E
ATOM        16
            1   N1y N    23.8000  -17.9200
            2   C2y C    23.8000  -19.3200
            3   N2x N    22.6100  -20.0200
            4   C8y C    21.3500  -19.3200
            5   C8y C    21.3500  -17.9200
            6   C1x C    22.5400  -17.2200
            7   C8y C    20.1600  -17.2200
            8   C8y C    18.9000  -17.9200
            9   C8x C    18.9000  -19.3200
            10  C8x C    20.1600  -20.0200
            11  X   Cl   20.1600  -15.8200
            12  X   Cl   17.7100  -17.2200
            13  N1x N    25.1300  -19.7400
            14  C5x C    25.9000  -18.6200
            15  C1x C    25.1300  -17.5000
            16  O5x O    27.3000  -18.6200
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   1 1
            6     1   2 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   4 1
            12    7  11 1
            13    8  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17    1  15 1
            18   14  16 2
///
ENTRY       D07456                      Drug
NAME        Androstanolone (INN);
            Stanolone;
            Andractim (TN)
FORMULA     C19H30O2
EXACT_MASS  290.2246
MOL_WEIGHT  290.4403
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C03917
            ATC code: A14AA01 G03BB02
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 521-18-6
            PubChem: 51091787
            ChEBI: 16330
            PDB-CCD: DHT
            LigandBox: D07456
            NIKKAJI: J39.503J
ATOM        21
            1   C1x C    11.6200  -18.7600
            2   C5x C    11.6200  -20.1600
            3   C1x C    12.8324  -20.8600
            4   C1y C    14.0449  -20.1600
            5   C1z C    14.0449  -18.7600
            6   C1x C    12.8324  -18.0600
            7   C1x C    15.2573  -20.8600
            8   C1x C    16.4697  -20.1600
            9   C1y C    16.4697  -18.7600
            10  C1y C    15.2573  -18.0600
            11  C1y C    17.6822  -18.0600
            12  C1z C    17.6822  -16.6600
            13  C1x C    16.4697  -15.9600
            14  C1x C    15.2573  -16.6600
            15  C1x C    20.1070  -18.0600
            16  C1x C    20.1070  -16.6600
            17  C1y C    18.8946  -15.9600
            18  C1a C    14.0449  -17.3600
            19  C1a C    17.6822  -15.2600
            20  O1a O    18.8946  -14.5600
            21  O5x O    10.4076  -20.8600
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
///
ENTRY       D07457                      Drug
NAME        Anisindione (INN);
            Miradon (TN)
FORMULA     C16H12O3
EXACT_MASS  252.0786
MOL_WEIGHT  252.2647
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01761  Phenindion type coumarin derivative
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     Phenindione (indandione) derivative
TARGET      GGCX [HSA:2677] [KO:K10106]
INTERACTION  
DBLINKS     CAS: 117-37-3
            PubChem: 51091788
            ChEBI: 133809
            LigandBox: D07457
            NIKKAJI: J36.826A
ATOM        19
            1   C8x C    12.1100  -18.8300
            2   C8x C    12.1100  -20.2300
            3   C8x C    13.3224  -20.9300
            4   C8y C    14.5349  -20.2300
            5   C8y C    14.5349  -18.8300
            6   C8x C    13.3224  -18.1300
            7   C5x C    15.8664  -20.6626
            8   C1y C    16.6893  -19.5300
            9   C5x C    15.8664  -18.3974
            10  C8y C    18.0600  -19.5300
            11  C8x C    18.7600  -20.7424
            12  C8x C    20.1600  -20.7424
            13  C8y C    20.8600  -19.5300
            14  C8x C    20.1600  -18.3176
            15  C8x C    18.7600  -18.3176
            16  O2a O    22.2600  -19.5300
            17  C1a C    22.9600  -20.7424
            18  O5x O    16.2975  -17.0706
            19  O5x O    16.2975  -21.9894
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20    9  18 2
            21    7  19 2
///
ENTRY       D07458                      Drug
NAME        Antazoline (INN)
FORMULA     C17H19N3
EXACT_MASS  265.1579
MOL_WEIGHT  265.3529
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R01AC04 R06AX05
            Chemical structure group: DG01037
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 91-75-8
            PubChem: 51091789
            ChEBI: 84115
            LigandBox: D07458
            NIKKAJI: J4.345A
ATOM        20
            1   C8y C    16.4015  -14.4572
            2   C8x C    16.4015  -15.8545
            3   C8x C    17.5892  -16.5531
            4   C8y C    18.8467  -15.8545
            5   N1c N    18.8467  -14.4572
            6   C1b C    17.5892  -13.7586
            7   C8x C    20.0343  -16.5531
            8   N1x N    21.2220  -15.8545
            9   C2y C    21.2220  -14.4572
            10  C1b C    20.0343  -13.7586
            11  C8x C    15.2139  -13.7586
            12  C8x C    13.9563  -14.4572
            13  C8x C    13.9563  -15.8545
            14  C8x C    15.2139  -16.5531
            15  C8x C    17.5892  -17.9503
            16  C8x C    18.8467  -18.6489
            17  C8x C    20.0343  -17.9503
            18  C1x C    22.5494  -16.2736
            19  C1x C    23.3877  -15.1558
            20  N2x N    22.5494  -14.0380
BOND        22
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    1  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14   2 2
            15    3  15 2
            16   15  16 1
            17   16  17 2
            18   17   7 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22    9  20 2
///
ENTRY       D07459                      Drug
NAME        Antazoline hydrochloride;
            Phenazolinum (TN)
FORMULA     C17H19N3. HCl
EXACT_MASS  301.1346
MOL_WEIGHT  301.8138
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R01AC04 R06AX05
            Chemical structure group: DG01037
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 2508-72-7
            PubChem: 51091790
            LigandBox: D07459
            NIKKAJI: J334.650A
ATOM        21
            1   X   Cl   24.5767  -15.1154
            2   C8y C    15.1260  -14.4368
            3   C8x C    15.1260  -15.7788
            4   C8x C    16.3267  -16.4851
            5   C8y C    17.5980  -15.7788
            6   N1c N    17.5980  -14.4368
            7   C1b C    16.3267  -13.7305
            8   C8x C    18.7987  -16.4851
            9   N1x N    19.9994  -15.7788
            10  C2y C    19.9994  -14.4368
            11  C1b C    18.7987  -13.7305
            12  C8x C    13.9253  -13.7305
            13  C8x C    12.6540  -14.4368
            14  C8x C    12.6540  -15.7788
            15  C8x C    13.9253  -16.4851
            16  C8x C    16.3267  -17.8977
            17  C8x C    17.5980  -18.6040
            18  C8x C    18.7987  -17.8977
            19  C1x C    21.3414  -16.2025
            20  C1x C    22.1890  -15.1431
            21  N2x N    21.3414  -14.0130
BOND        22
            1     2   3 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     2   7 1
            6     5   8 2
            7     9  10 1
            8    10  11 1
            9     6  11 1
            10    2  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15   3 2
            15    4  16 2
            16   16  17 1
            17   17  18 2
            18   18   8 1
            19    9  19 1
            20   19  20 1
            21   20  21 1
            22   10  21 2
///
ENTRY       D07460                      Drug
NAME        Apomorphine (BAN);
            Uprima (TN)
FORMULA     C17H17NO2
EXACT_MASS  267.1259
MOL_WEIGHT  267.3224
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01967  Antiparkinson agent
REMARK      ATC code: G04BE07 N04BC07
            Chemical structure group: DG00486
            Product (DG00486): D02004<JP/US>
EFFICACY    Antiparkinsonian, Emetic, Impotence therapy, Dopamine receptor agonist
COMMENT     Morphine [DR:D08233] decomposition
            Isoquinoline alkaloid
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 58-00-4
            PubChem: 51091791
            PDB-CCD: OR9
            LigandBox: D07460
            NIKKAJI: J4.588H
ATOM        20
            1   C8x C    22.6800  -17.4300
            2   C8x C    22.6800  -18.8300
            3   C8x C    23.8924  -19.5300
            4   C8y C    25.1049  -18.8300
            5   C8y C    25.1049  -17.4300
            6   C8y C    23.8924  -16.7300
            7   C1x C    26.3173  -19.5300
            8   C1x C    27.5297  -18.8300
            9   N1y N    27.5297  -17.4300
            10  C1y C    26.3173  -16.7300
            11  C1x C    26.3173  -15.3300
            12  C8y C    25.1048  -14.6300
            13  C8y C    23.8924  -15.3300
            14  C8x C    25.1048  -13.2300
            15  C8x C    23.8923  -12.5300
            16  C8y C    22.6799  -13.2300
            17  C8y C    22.6799  -14.6300
            18  C1a C    28.7273  -16.7385
            19  O1a O    21.4675  -12.5301
            20  O1a O    21.4676  -15.3300
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15    6  13 1
            16   12  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   13  17 1
            21    9  18 1
            22   16  19 1
            23   17  20 1
///
ENTRY       D07461                      Drug
NAME        Apraclonidine (INN);
            Iopidine (TN)
FORMULA     C9H10Cl2N4
EXACT_MASS  244.0283
MOL_WEIGHT  245.1085
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07668
            ATC code: S01EA03
            Chemical structure group: DG01130
            Product (DG01130): D01008<JP/US>
EFFICACY    Antiglaucoma, Antihypertensive (intraocular), alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 66711-21-5
            PubChem: 51091792
            ChEBI: 2788
            LigandBox: D07461
            NIKKAJI: J247.956G
ATOM        15
            1   C8x C    18.1300  -16.7300
            2   C8y C    18.1300  -18.1300
            3   C8x C    19.3200  -18.8300
            4   C8y C    20.5800  -18.1300
            5   C8y C    20.5800  -16.7300
            6   C8y C    19.3200  -16.0300
            7   X   Cl   21.7700  -18.8300
            8   N2x N    22.9600  -18.1300
            9   C2y C    22.9600  -16.7300
            10  N1b N    21.7700  -16.0300
            11  C1x C    24.2900  -18.5500
            12  C1x C    25.1300  -17.4300
            13  N1x N    24.2900  -16.3100
            14  X   Cl   19.3200  -14.6300
            15  N1a N    16.9400  -18.8300
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    6  14 1
            16    2  15 1
///
ENTRY       D07462                      Drug
NAME        Arbekacin (INN)
FORMULA     C22H44N6O10
EXACT_MASS  552.3119
MOL_WEIGHT  552.619
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB12
            Chemical structure group: DG00614
            Product (DG00614): D01523<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 51025-85-5
            PubChem: 51091793
            ChEBI: 37922
            PDB-CCD: 84G
            LigandBox: D07462
            NIKKAJI: J33.173B
ATOM        38
            1   O2a O    25.3400  -15.1200
            2   C1y C    26.5300  -14.4200
            3   O2x O    27.7900  -15.1200
            4   C1y C    28.9800  -14.4200
            5   C1x C    28.9800  -12.9500
            6   C1x C    27.7200  -12.3200
            7   C1y C    26.5300  -13.0200
            8   C1b C    30.1700  -15.0500
            9   N1a N    30.1700  -16.4500
            10  N1a N    25.3400  -12.3200
            11  C1y C    25.3400  -16.5200
            12  C1y C    26.6000  -17.2200
            13  C1x C    26.6000  -18.6200
            14  C1y C    25.4100  -19.3200
            15  C1y C    24.1500  -18.6200
            16  C1y C    24.1500  -17.2200
            17  N1a N    27.7900  -16.4500
            18  N1b N    25.4100  -20.7200
            19  O1a O    22.9600  -16.5200
            20  O2a O    22.9600  -19.3200
            21  C1y C    21.7700  -20.0900
            22  C1y C    21.7700  -21.4900
            23  C1y C    20.5800  -22.1900
            24  C1y C    19.3200  -21.4900
            25  C1y C    19.3200  -20.0900
            26  O2x O    20.5100  -19.3900
            27  O1a O    22.9600  -22.1200
            28  O1a O    18.1300  -22.1900
            29  C1b C    18.1300  -19.3900
            30  N1a N    20.5800  -23.5900
            31  O1a O    16.9400  -20.0900
            32  C5a C    26.6000  -21.4200
            33  C1c C    27.8600  -20.7200
            34  C1b C    29.0500  -21.4200
            35  C1b C    30.2400  -20.7200
            36  N1a N    31.4300  -21.4200
            37  O5a O    26.6000  -22.8200
            38  O1a O    27.8600  -19.3200
BOND        40
            1     4   5 1
            2    12  17 1 #Up
            3     5   6 1
            4    14  18 1 #Up
            5     6   7 1
            6    16  19 1 #Up
            7     7   2 1
            8    15  20 1 #Down
            9    11   1 1 #Down
            10   21  20 1 #Down
            11    4   8 1 #Up
            12    2   1 1 #Down
            13    8   9 1
            14    7  10 1 #Down
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  21 1
            21   22  27 1 #Down
            22   24  28 1 #Down
            23   25  29 1 #Up
            24   23  30 1 #Up
            25    2   3 1
            26   29  31 1
            27    3   4 1
            28   18  32 1
            29   11  12 1
            30   32  33 1
            31   12  13 1
            32   33  34 1
            33   13  14 1
            34   34  35 1
            35   14  15 1
            36   35  36 1
            37   15  16 1
            38   32  37 2
            39   16  11 1
            40   33  38 1 #Up
///
ENTRY       D07463                      Drug
NAME        Arformoterol (INN)
FORMULA     C19H24N2O4
EXACT_MASS  344.1736
MOL_WEIGHT  344.4049
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01233
            Product (DG01233): D02981<US>
EFFICACY    Antiasthmatic, Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Long-acting beta-adrenoceptor agonist (LABA)
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 67346-49-0
            PubChem: 51091794
            ChEBI: 408174
            PDB-CCD: H98
            LigandBox: D07463
ATOM        25
            1   C8y C    21.2100  -17.9900
            2   C8x C    19.9500  -18.6900
            3   C8x C    21.2100  -16.5900
            4   C1c C    22.4000  -18.6900
            5   C8y C    18.7600  -17.9900
            6   C8x C    19.9500  -15.8900
            7   C1b C    23.5900  -17.9900
            8   C8y C    18.7600  -16.5900
            9   N1b N    17.5700  -18.6900
            10  N1b N    24.7800  -18.6900
            11  O1a O    17.5700  -15.8900
            12  C4a C    16.3100  -17.9900
            13  C1c C    26.0400  -17.9900
            14  O4a O    15.1200  -18.6900
            15  C1b C    27.2300  -18.6900
            16  C8y C    28.4200  -17.9900
            17  C8x C    28.4200  -16.5900
            18  C8x C    29.6100  -18.6900
            19  C8x C    29.6100  -15.8900
            20  C8x C    30.8700  -17.9900
            21  C8y C    30.8700  -16.5900
            22  O2a O    32.0600  -15.8200
            23  C1a C    33.2500  -16.5200
            24  C1a C    26.0400  -16.5900
            25  O1a O    22.4000  -20.0900
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23    6   8 1
            24   20  21 1
            25   13  24 1 #Down
            26    4  25 1 #Down
///
ENTRY       D07464                      Drug
NAME        Paramethasone (INN);
            Dillar (TN)
FORMULA     C22H29FO5
EXACT_MASS  392.1999
MOL_WEIGHT  392.4611
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C07413
            ATC code: H02AB05
            Chemical structure group: DG00508
EFFICACY    Anti-inflammatory, Immunosuppressant, Glucocorticoid receptor agonist
COMMENT     fluorinated steroid
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 53-33-8
            PubChem: 96024431
            ChEBI: 7922
            LigandBox: D07464
            NIKKAJI: J10.689E
ATOM        28
            1   C2x C    18.8300  -28.6300
            2   C5x C    18.8300  -29.9600
            3   C2x C    20.0200  -30.6600
            4   C2y C    21.1400  -29.9600
            5   C1z C    21.1400  -28.6300
            6   C2x C    20.0200  -28.0000
            7   C1y C    22.3300  -30.6600
            8   C1x C    23.5200  -29.9600
            9   C1y C    23.5200  -28.6300
            10  C1y C    22.3300  -28.0000
            11  C1y C    24.5700  -28.0000
            12  C1z C    24.5700  -26.6700
            13  C1x C    23.5200  -25.9700
            14  C1y C    22.3300  -26.6700
            15  C1x C    26.8800  -28.0000
            16  C1y C    26.8800  -26.6700
            17  C1z C    25.6900  -25.9700
            18  O5x O    17.7100  -30.6600
            19  C1a C    21.1400  -27.3000
            20  O1a O    21.1400  -25.9700
            21  C1a C    24.5700  -25.2700
            22  C5a C    25.6900  -24.1500
            23  O1a O    27.0900  -25.0600
            24  C1a C    28.2800  -26.6700
            25  X   F    22.3300  -32.0600
            26  O5a O    26.8800  -23.4500
            27  C1b C    24.5000  -23.4500
            28  O1a O    23.3100  -24.1500
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   22  26 2
            30   22  27 1
            31   27  28 1
///
ENTRY       D07465                      Drug
NAME        Arotinolol (INN)
FORMULA     C15H21N3O2S3
EXACT_MASS  371.0796
MOL_WEIGHT  371.5411
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Chemical structure group: DG01303
            Product (DG01303): D01830<JP>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 68377-92-4
            PubChem: 51091795
            LigandBox: D07465
            NIKKAJI: J252.818E
ATOM        23
            1   C1d C    24.5700  -20.4400
            2   C1a C    25.7824  -21.1400
            3   N1b N    23.3576  -21.1400
            4   C1a C    24.5700  -19.0400
            5   C1a C    25.7824  -19.7400
            6   C1b C    22.1621  -20.4496
            7   C1c C    20.9747  -21.1351
            8   C1b C    19.7835  -20.4471
            9   S2a S    18.5940  -21.1338
            10  O1a O    20.9745  -22.5398
            11  C8y C    18.5940  -22.5338
            12  N5x N    17.4757  -23.3466
            13  C8y C    17.9032  -24.6613
            14  C8x C    19.2856  -24.6611
            15  S2x S    19.7126  -23.3462
            16  C8y C    17.0964  -25.7721
            17  S2x S    15.6801  -25.7726
            18  C8y C    15.2428  -27.1198
            19  C8x C    16.3889  -27.9520
            20  C8x C    17.5345  -27.1191
            21  C5a C    13.8428  -27.1198
            22  O5a O    13.1340  -25.8929
            23  N1a N    13.1601  -28.3025
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   16  20 2
            22   18  21 1
            23   21  22 2
            24   21  23 1
///
ENTRY       D07466                      Drug
NAME        Pargeverine (INN);
            Viadil (TN)
FORMULA     C21H23NO3
EXACT_MASS  337.1678
MOL_WEIGHT  337.4122
EFFICACY    Antispasmodic
DBLINKS     CAS: 13479-13-5
            PubChem: 96024432
            LigandBox: D07466
            NIKKAJI: J8.120E
ATOM        25
            1   O7a O    25.0536  -19.0348
            2   C7a C    26.2433  -19.7347
            3   C1d C    27.5030  -19.0348
            4   C8y C    28.6926  -19.7347
            5   C8x C    29.8823  -19.0348
            6   C8x C    31.1420  -19.7347
            7   C8y C    27.5030  -17.6352
            8   C8x C    28.6926  -16.9354
            9   C8x C    28.6926  -15.5358
            10  C8x C    27.5030  -14.8360
            11  C8x C    26.2433  -15.5358
            12  C8x C    26.2433  -16.9354
            13  C8x C    28.6926  -21.1343
            14  C8x C    29.8823  -21.8341
            15  C8x C    31.1420  -21.1343
            16  O2a O    28.6926  -18.3350
            17  C1b C    29.8823  -17.6352
            18  C3b C    31.1420  -18.3350
            19  O6a O    26.2433  -21.1343
            20  C1b C    23.8359  -19.7248
            21  C1b C    22.6548  -19.0298
            22  N1c N    21.4497  -19.7127
            23  C1a C    20.2789  -19.0239
            24  C1a C    21.4377  -21.1335
            25  C3a C    32.3184  -19.1112
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    7  12 2
            13    4  13 2
            14   13  14 1
            15   14  15 2
            16   15   6 1
            17    3  16 1
            18   16  17 1
            19   17  18 1
            20    2  19 2
            21    1  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   18  25 3
///
ENTRY       D07467                      Drug
NAME        Paromomycin (INN);
            Paromomycin (TN)
FORMULA     C23H45N5O14
EXACT_MASS  615.2963
MOL_WEIGHT  615.6285
SOURCE      Streptomyces chrestomyceticus [TAX:68185]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C00832
            ATC code: A07AA06
            Chemical structure group: DG00084
            Product (DG00084): D00868<JP/US>
EFFICACY    Antibiotic, Amebicide, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 7542-37-2
            PubChem: 96024433
            ChEBI: 7934
            PDB-CCD: PAR
            LigandBox: D07467
            NIKKAJI: J8.952D
ATOM        42
            1   C1y C    17.7100  -20.7900
            2   C1y C    17.7100  -22.1900
            3   C1y C    18.9000  -22.8900
            4   C1y C    20.0900  -22.1900
            5   C1y C    20.0900  -20.7900
            6   O2x O    18.9000  -20.0900
            7   O2a O    21.2800  -20.0900
            8   C1y C    23.5200  -18.9700
            9   C1y C    23.9400  -17.6400
            10  O2x O    22.8200  -16.8000
            11  C1y C    21.7000  -17.6400
            12  C1y C    22.1200  -18.9700
            13  O2a O    25.4800  -17.2200
            14  O1a O    25.8300  -20.0200
            15  C1y C    27.0200  -19.3200
            16  C1y C    28.2100  -19.9500
            17  C1x C    29.4000  -19.2500
            18  C1y C    29.4000  -17.8500
            19  C1y C    28.2100  -17.2200
            20  C1y C    27.0200  -17.9200
            21  N1a N    28.2100  -21.3500
            22  N1a N    30.5900  -17.1500
            23  O2a O    28.2100  -15.8200
            24  C1y C    29.4000  -15.1200
            25  O2x O    30.5900  -15.8200
            26  C1y C    31.8500  -15.1200
            27  C1y C    31.8500  -13.7200
            28  C1y C    30.5900  -13.0200
            29  C1y C    29.4000  -13.7200
            30  C1b C    32.9700  -15.7500
            31  O1a O    33.0400  -17.1500
            32  N1a N    28.2100  -13.0200
            33  O1a O    30.5900  -11.6200
            34  O1a O    32.9700  -13.0200
            35  C1b C    20.3700  -17.2200
            36  O1a O    24.2900  -20.0900
            37  O1a O    19.3200  -18.1300
            38  C1b C    16.5200  -20.0900
            39  O1a O    16.5200  -22.8900
            40  N1a N    21.2800  -22.8900
            41  O1a O    18.9000  -24.2200
            42  N1a N    15.2600  -20.7900
BOND        45
            1    19  23 1 #Down
            2    20  13 1 #Up
            3    10  11 1
            4    24  23 1 #Down
            5    11  12 1
            6    12   8 1
            7     5   6 1
            8     9  13 1 #Up
            9     6   1 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  24 1
            16   26  30 1 #Up
            17   15  14 1 #Down
            18   30  31 1
            19    5   7 1 #Down
            20   29  32 1 #Down
            21   28  33 1 #Up
            22    1   2 1
            23   27  34 1 #Down
            24    2   3 1
            25   11  35 1 #Up
            26   12   7 1 #Down
            27    3   4 1
            28    8  36 1 #Down
            29   15  16 1
            30   35  37 1
            31   16  17 1
            32    1  38 1 #Down
            33   17  18 1
            34    2  39 1 #Down
            35   18  19 1
            36    4  40 1 #Down
            37   19  20 1
            38    3  41 1 #Up
            39   20  15 1
            40   38  42 1
            41    4   5 1
            42   16  21 1 #Up
            43    8   9 1
            44   18  22 1 #Up
            45    9  10 1
///
ENTRY       D07468                      Drug
NAME        Articaine (INN);
            Carticaine
FORMULA     C13H20N2O3S
EXACT_MASS  284.1195
MOL_WEIGHT  284.3745
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      ATC code: N01BB08
            Chemical structure group: DG00805
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 23964-58-1
            PubChem: 51091796
            LigandBox: D07468
            NIKKAJI: J342.299B
ATOM        19
            1   C8y C    20.2300  -17.3600
            2   C8y C    21.7000  -17.3600
            3   C8y C    22.1200  -16.0300
            4   S2x S    21.0000  -15.1900
            5   C8x C    19.8100  -16.0300
            6   N1b N    22.5400  -18.4800
            7   C7a C    23.5200  -15.6100
            8   O6a O    24.4300  -16.3800
            9   O7a O    23.8000  -14.2100
            10  C1a C    25.1300  -13.7900
            11  C1a C    19.3900  -18.4800
            12  C5a C    24.0100  -18.4800
            13  C1c C    24.7100  -19.7400
            14  N1b N    26.1100  -19.7400
            15  O5a O    24.7100  -17.2900
            16  C1a C    24.0100  -20.9300
            17  C1b C    26.8100  -20.9300
            18  C1b C    28.2100  -20.9300
            19  C1a C    28.9100  -22.1200
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     2   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11    1  11 1
            12    6  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   13  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 1
///
ENTRY       D07469                      Drug
NAME        Aspoxicillin (JAN/INN);
            ASPC;
            Doyle (TN)
FORMULA     C21H27N5O7S
EXACT_MASS  493.1631
MOL_WEIGHT  493.5334
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C13269
            ATC code: J01CA19
            Chemical structure group: DG00533
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 63358-49-6
            PubChem: 51091797
            ChEBI: 31240
            LigandBox: D07469
            NIKKAJI: J23.682I
ATOM        34
            1   C1y C    22.3758  -17.2046
            2   C5x C    22.3758  -18.6035
            3   N1y N    23.7747  -18.6035
            4   C1y C    23.7747  -17.2046
            5   C1y C    25.1037  -19.0232
            6   C1z C    25.9430  -17.9041
            7   S2x S    25.1037  -16.7850
            8   C1a C    26.9222  -18.8833
            9   C1a C    26.9222  -16.9249
            10  C6a C    25.5933  -20.4221
            11  O6a O    26.9922  -20.4221
            12  O6a O    24.7539  -21.4713
            13  N1b N    21.1868  -16.5052
            14  C5a C    19.9977  -17.2046
            15  O5x O    21.1868  -19.3030
            16  O5a O    19.9977  -18.6035
            17  C1c C    18.7387  -16.5052
            18  C8y C    18.7387  -15.1063
            19  C8x C    19.9977  -14.4069
            20  C8x C    19.9977  -13.0080
            21  C8y C    18.7387  -12.3085
            22  C8x C    17.5496  -13.0080
            23  C8x C    17.5496  -14.4069
            24  N1b N    17.5496  -17.2046
            25  C5a C    16.3606  -16.5052
            26  C1c C    15.1016  -17.2046
            27  O5a O    16.3606  -15.1063
            28  C1b C    13.9125  -16.4353
            29  O1a O    18.7387  -10.9096
            30  N1a N    15.1016  -18.6035
            31  C5a C    12.7234  -17.1347
            32  N1b N    11.5344  -16.4353
            33  C1a C    10.2754  -17.1347
            34  O5a O    12.7235  -18.5336
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1
            29   25  27 2
            30   26  28 1
            31   21  29 1
            32   26  30 1 #Down
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   31  34 2
///
ENTRY       D07470                      Drug
NAME        Astromicin (INN)
FORMULA     C17H35N5O6
EXACT_MASS  405.2587
MOL_WEIGHT  405.4897
SOURCE      Micromonospora olivasterospora [TAX:1880]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C17708
            Chemical structure group: DG01200
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 55779-06-1
            PubChem: 51091798
            ChEBI: 37923
            LigandBox: D07470
            NIKKAJI: J34.182G
ATOM        28
            1   C1x C    11.2700   -5.0400
            2   C1x C    11.2700   -6.4400
            3   C1y C    12.4600   -7.0700
            4   C1y C    13.5800   -6.4400
            5   O2x O    13.5800   -5.0400
            6   C1y C    12.4600   -4.3400
            7   C1c C    12.4600   -3.0100
            8   N1a N    12.4600   -8.4700
            9   O2a O    15.1900   -7.0700
            10  N1a N    13.5800   -2.3100
            11  C1a C    11.2700   -2.3100
            12  C1y C    16.9400   -6.4400
            13  C1y C    18.1300   -7.0700
            14  C1y C    19.3900   -6.4400
            15  C1y C    19.3900   -5.0400
            16  C1y C    18.1300   -4.3400
            17  C1y C    16.9400   -5.0400
            18  N1a N    15.7500   -4.3400
            19  N1c N    20.5100   -7.0700
            20  O1a O    18.1300   -8.4700
            21  O2a O    20.5100   -4.3400
            22  O1a O    18.1300   -3.0100
            23  C1a C    20.5100   -8.4700
            24  C5a C    21.7000   -6.4400
            25  C1b C    22.8900   -7.0700
            26  O5a O    21.7000   -5.0400
            27  N1a N    24.0800   -6.4400
            28  C1a C    20.5100   -3.0100
BOND        29
            1    17  18 1 #Up
            2     1   2 1
            3    14  19 1 #Up
            4     4   9 1 #Down
            5    13  20 1 #Up
            6     2   3 1
            7    15  21 1 #Down
            8     7  10 1 #Down
            9    16  22 1 #Down
            10    3   4 1
            11   19  23 1
            12    7  11 1
            13   19  24 1
            14    4   5 1
            15   24  25 1
            16   12   9 1 #Down
            17   24  26 2
            18    5   6 1
            19   25  27 1
            20    6   1 1
            21   21  28 1
            22    6   7 1
            23   12  13 1
            24   13  14 1
            25   14  15 1
            26   15  16 1
            27   16  17 1
            28   17  12 1
            29    3   8 1 #Down
///
ENTRY       D07471                      Drug
NAME        Atazanavir (INN);
            Reyataz (TN)
FORMULA     C38H52N6O7
EXACT_MASS  704.3897
MOL_WEIGHT  704.8555
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG02887  UGT1A1 inhibitor
REMARK      ATC code: J05AE08
            Chemical structure group: DG00657
            Product (DG00657): D01276<JP/US>
            Product (mixture): D10753<US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Enzyme inhibition: UGT1A1 [HSA:54658]
DBLINKS     CAS: 198904-31-3
            PubChem: 51091799
            ChEBI: 37924
            PDB-CCD: DR7
            LigandBox: D07471
            NIKKAJI: J1.006.724C
ATOM        51
            1   C1b C    28.7700  -21.7700
            2   C1a C    17.1500  -24.0800
            3   O7a O    18.3400  -24.7800
            4   C7a C    19.4600  -24.0800
            5   N1b N    20.6500  -24.7800
            6   C1c C    21.8400  -24.0800
            7   C5a C    22.9600  -24.7800
            8   N1b N    24.1500  -24.0800
            9   C1c C    25.2700  -24.7800
            10  C1c C    26.4600  -24.0800
            11  C1b C    27.6500  -24.7800
            12  N1c N    28.7700  -24.0800
            13  N1b N    29.9600  -24.7800
            14  C5a C    31.0800  -24.0800
            15  C1c C    32.2700  -24.7800
            16  N1b N    33.3900  -24.0800
            17  C7a C    34.5800  -24.7800
            18  O7a O    35.7700  -24.0800
            19  C1a C    36.8900  -24.7800
            20  O6a O    19.4600  -22.7500
            21  C1d C    21.8400  -21.5600
            22  C1a C    21.8400  -20.2300
            23  O5a O    22.9600  -26.1100
            24  C1b C    25.2700  -26.1100
            25  C8y C    26.4600  -26.7400
            26  C8x C    26.4600  -28.1400
            27  C8x C    27.6500  -28.7700
            28  C8x C    28.7700  -28.1400
            29  C8x C    28.7700  -26.7400
            30  C8x C    27.6500  -26.1100
            31  O1a O    26.4600  -22.7500
            32  O5a O    31.0800  -22.7500
            33  C1d C    32.2700  -27.0200
            34  C1a C    32.2700  -28.4200
            35  O6a O    34.5800  -26.1100
            36  C1a C    23.1700  -21.5600
            37  C1a C    20.4400  -21.5600
            38  C8y C    29.9600  -21.1400
            39  C8x C    31.0800  -21.7700
            40  C8x C    32.2700  -21.0700
            41  C8y C    32.2700  -19.7400
            42  C8x C    31.1500  -19.0400
            43  C8x C    29.9600  -19.7400
            44  C8y C    33.4600  -19.0400
            45  N5x N    34.6500  -19.7400
            46  C8x C    35.8400  -19.0400
            47  C8x C    35.8400  -17.7100
            48  C8x C    34.6500  -17.0100
            49  C8x C    33.4600  -17.7100
            50  C1a C    33.6000  -27.0200
            51  C1a C    30.8700  -27.0200
BOND        53
            1    21  22 1
            2     8   9 1
            3     7  23 2
            4     9  24 1 #Down
            5     9  10 1
            6    24  25 1
            7    10  11 1
            8    11  12 1
            9     2   3 1
            10   25  26 2
            11   26  27 1
            12   27  28 2
            13   28  29 1
            14   29  30 2
            15   30  25 1
            16   12  13 1
            17   10  31 1 #Up
            18   12   1 1
            19   14  32 2
            20   13  14 1
            21   15  33 1 #Up
            22    3   4 1
            23   14  15 1
            24   33  34 1
            25   15  16 1
            26   17  35 2
            27    4   5 1
            28   16  17 1
            29   17  18 1
            30    5   6 1
            31   18  19 1
            32    4  20 2
            33    6   7 1
            34    6  21 1 #Up
            35    7   8 1
            36   21  36 1
            37   21  37 1
            38    1  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 2
            44   38  43 1
            45   41  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   44  49 1
            52   33  50 1
            53   33  51 1
///
ENTRY       D07472                      Drug
NAME        Pemetrexed (INN);
            Alimta (TN);
            Pemetrexed (TN);
            Pemfexy (TN)
FORMULA     C20H21N5O6
EXACT_MASS  427.1492
MOL_WEIGHT  427.4106
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
REMARK      ATC code: L01BA04
            Chemical structure group: DG00682
            Product (DG00682): D07472<US> D03828<US> D06503<JP/US> D10596<JP/US> D11352<US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      TYMS [HSA:7298] [KO:K00560]
            DHFR [HSA:1719 200895] [KO:K00287]
            GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     CAS: 137281-23-3
            PubChem: 96024434
            ChEBI: 63616
            PDB-CCD: LYA
            LigandBox: D07472
            NIKKAJI: J696.080D
ATOM        31
            1   C8x C    17.7324  -16.7384
            2   C8y C    17.7324  -15.4027
            3   C8x C    18.9274  -14.6294
            4   C8x C    20.1928  -15.4027
            5   C8y C    20.1928  -16.7384
            6   C8x C    18.9274  -17.4414
            7   C1b C    16.5373  -14.6294
            8   C1b C    15.2719  -15.4027
            9   C8y C    14.0759  -14.6335
            10  C8y C    12.7452  -14.1964
            11  C8y C    12.7166  -12.7908
            12  N4x N    14.0581  -12.3698
            13  C8x C    14.8965  -13.4918
            14  C8y C    11.5218  -14.9118
            15  N5x N    10.3804  -14.0908
            16  C8y C    10.3259  -12.7676
            17  N4x N    11.5339  -12.0273
            18  N1a N     9.2131  -12.0040
            19  C5a C    21.3878  -17.4414
            20  N1b N    22.6533  -16.7384
            21  C1c C    23.8483  -17.4414
            22  C1b C    25.0434  -16.7384
            23  C1b C    26.3087  -17.4414
            24  C6a C    27.5039  -16.7384
            25  O6a O    28.6989  -17.4414
            26  O5a O    21.3878  -18.8474
            27  C6a C    23.8483  -18.8474
            28  O6a O    25.0434  -19.5503
            29  O6a O    22.6533  -19.5503
            30  O6a O    27.5039  -15.4027
            31  O5x O    11.5343  -16.2194
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   11  17 1
            20   16  18 1
            21    5  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  26 2
            29   21  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   24  30 2
            33   14  31 2
///
ENTRY       D07473                      Drug
NAME        Atomoxetine (USP/INN);
            Tomoxetine
FORMULA     C17H21NO
EXACT_MASS  255.1623
MOL_WEIGHT  255.3547
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N06BA09
            Chemical structure group: DG00970
            Product (DG00970): D02574<JP/US>
EFFICACY    Stimulant (central), Selective noradrenaline reuptake inhibitor (NRI)
COMMENT     Fluoxetine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 83015-26-3
            PubChem: 51091800
            ChEBI: 127342
            LigandBox: D07473
            NIKKAJI: J525.770K
ATOM        19
            1   C8x C    19.3200  -16.8700
            2   C8x C    19.3200  -18.2700
            3   C8x C    20.5100  -18.9700
            4   C8x C    21.7700  -18.2700
            5   C8y C    21.7700  -16.8700
            6   C8y C    20.5100  -16.1700
            7   C1a C    20.5100  -14.7700
            8   O2a O    22.9600  -16.1700
            9   C1c C    24.2200  -16.8700
            10  C1b C    25.4100  -16.1700
            11  C1b C    26.6000  -16.8700
            12  N1b N    27.8600  -16.1700
            13  C1a C    29.0500  -16.8700
            14  C8y C    24.2200  -18.2700
            15  C8x C    23.0300  -18.9700
            16  C8x C    23.0300  -20.3700
            17  C8x C    24.2200  -21.0700
            18  C8x C    25.4100  -20.3700
            19  C8x C    25.4100  -18.9700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1 #Down
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
///
ENTRY       D07474                      Drug
NAME        Atorvastatin (INN);
            Lipitor (TN);
            Sortis (TN)
FORMULA     C33H35FN2O5
EXACT_MASS  558.253
MOL_WEIGHT  558.6398
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      Same as: C06834
            ATC code: C10AA05
            Chemical structure group: DG00355
            Product (DG00355): D02258<JP/US> D11095<US>
            Product (mixture): D10385<JP>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION  
DBLINKS     CAS: 134523-00-5
            PubChem: 51091801
            ChEBI: 39548
            PDB-CCD: 117
            LigandBox: D07474
            NIKKAJI: J596.930A
ATOM        41
            1   C8y C    26.8100  -17.9900
            2   C8y C    25.4100  -17.9900
            3   C8y C    27.2300  -16.7300
            4   C8y C    27.5800  -19.0400
            5   N4y N    25.0600  -16.6600
            6   C8y C    24.6400  -19.0400
            7   C8y C    26.1100  -15.8900
            8   C5a C    28.4900  -15.9600
            9   C8x C    26.8800  -20.2300
            10  C8x C    28.9100  -19.0400
            11  C1b C    23.8000  -15.8200
            12  C8x C    25.3400  -20.1600
            13  C8x C    23.3100  -19.0400
            14  C1c C    26.1100  -14.2100
            15  N1b N    29.7500  -16.5900
            16  O5a O    28.4900  -14.7000
            17  C8x C    27.5800  -21.4200
            18  C8x C    29.5400  -20.2300
            19  C1b C    22.5400  -16.5900
            20  C8x C    24.6400  -21.3500
            21  C8x C    22.6100  -20.1600
            22  C1a C    27.6500  -13.3700
            23  C1a C    24.6400  -13.3700
            24  C8y C    31.0100  -15.8200
            25  C8x C    28.9100  -21.4200
            26  C1c C    21.2800  -15.9600
            27  C8y C    23.3100  -21.3500
            28  C8x C    31.0100  -14.4900
            29  C8x C    32.1300  -16.5200
            30  C1b C    20.0200  -16.7300
            31  O1a O    21.2800  -14.5600
            32  X   F    22.6100  -22.4700
            33  C8x C    32.1300  -13.7900
            34  C8x C    33.3200  -15.8200
            35  C1c C    18.8300  -15.9600
            36  C8x C    33.3200  -14.4900
            37  C1b C    17.5000  -16.7300
            38  O1a O    18.8300  -14.4900
            39  C6a C    16.2400  -15.9600
            40  O6a O    14.9800  -16.6600
            41  O6a O    16.2400  -14.4900
BOND        44
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 2
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   15  24 1
            24   17  25 1
            25   19  26 1
            26   20  27 2
            27   24  28 2
            28   24  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 2
            36   35  37 1
            37   35  38 1 #Down
            38   37  39 1
            39   39  40 1
            40   39  41 2
            41    5   7 1
            42   18  25 2
            43   21  27 1
            44   34  36 1
///
ENTRY       D07475                      Drug
NAME        Atosiban acetate;
            Tractocile (TN)
FORMULA     C43H67N11O12S2. C2H4O2
EXACT_MASS  1053.4623
MOL_WEIGHT  1054.2405
REMARK      ATC code: G02CX01
            Chemical structure group: DG02835
EFFICACY    Antihyperlipidemic, Oxytocin receptor antagonist
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     PubChem: 51091802
            LigandBox: D07475
ATOM        72
            1   C1y C    11.4100  -18.4800
            2   N1x N    11.4100  -17.1500
            3   C1x C    12.5300  -19.1800
            4   C5x C    12.5300  -16.5200
            5   S3x S    13.6500  -18.4800
            6   C1y C    12.5300  -15.1900
            7   O5x O    13.6500  -17.1500
            8   S3x S    14.7700  -19.1800
            9   N1x N    11.4100  -14.5600
            10  C1x C    15.9600  -18.4800
            11  C5x C    11.4100  -13.2300
            12  C1x C    17.0800  -19.1800
            13  C1y C    13.3700  -12.5300
            14  O5x O    10.2900  -12.6000
            15  C5x C    18.2000  -18.4800
            16  N1x N    15.2600  -13.3000
            17  C1c C    13.3700  -10.8500
            18  N1x N    19.3200  -19.1800
            19  O5x O    18.2000  -17.1500
            20  C5x C    17.0800  -12.5300
            21  C1a C    12.2500  -10.1500
            22  C1y C    20.4400  -18.4800
            23  C1y C    19.3200  -13.3000
            24  O5x O    17.0800  -11.2700
            25  C5x C    20.4400  -17.1500
            26  C1c C    20.6500  -12.6000
            27  N1x N    19.3200  -16.5200
            28  O5x O    21.6300  -16.5200
            29  C1b C    21.8400  -13.2300
            30  C1a C    22.9600  -12.5300
            31  C1b C    13.6500  -14.5600
            32  C5a C    14.7700  -15.1900
            33  N1a N    15.9600  -14.5600
            34  O5a O    14.7700  -16.5200
            35  O1a O    14.5600  -10.1500
            36  N1y N    10.2900  -20.4400
            37  C1y C    10.7100  -21.7000
            38  C5a C    10.2900  -19.1800
            39  C1x C     8.9600  -20.5100
            40  C1x C     9.6600  -22.4700
            41  O5a O     9.1700  -18.4800
            42  C1x C     8.6100  -21.7000
            43  C5a C    11.8300  -22.3300
            44  N1b N    12.9500  -21.7000
            45  O5a O    11.8300  -23.6600
            46  C1c C    14.0700  -22.3300
            47  C5a C    14.0700  -23.6600
            48  N1b N    15.2600  -24.2900
            49  O5a O    12.9500  -24.2900
            50  C1b C    16.3800  -23.6600
            51  C5a C    17.5700  -24.3600
            52  N1a N    18.7600  -23.6600
            53  O5a O    17.5700  -25.7600
            54  C1b C    15.2600  -21.7000
            55  C1b C    16.3800  -22.3300
            56  C1b C    17.5000  -21.7000
            57  N1a N    18.6900  -22.4000
            58  C1b C    21.6300  -19.1800
            59  C8y C    22.7500  -18.4800
            60  C8x C    23.8700  -19.1100
            61  C8x C    22.7500  -17.1500
            62  C8x C    24.9900  -18.4800
            63  C8x C    23.8700  -16.5200
            64  C8y C    24.9900  -17.1500
            65  O2a O    26.1100  -16.5200
            66  C1b C    27.3000  -17.2200
            67  C1a C    28.5600  -16.5200
            68  C1a C    20.5800  -11.2000
            69  C6a C    33.0400  -20.3700
            70  C1a C    34.2524  -21.0700
            71  O6a O    31.8276  -21.0700
            72  O6a O    33.0400  -18.9700
BOND        73
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   25  27 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    6  31 1 #Up
            35   17  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  42 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 2
            53   37  43 1 #Down
            54    1  38 1 #Up
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   46  54 1 #Up
            59   58  59 1
            60   59  60 2
            61   59  61 1
            62   60  62 1
            63   61  63 2
            64   62  64 2
            65   64  65 1
            66   63  64 1
            67   65  66 1
            68   66  67 1
            69   22  58 1 #Up
            70   26  68 1 #Up
            71   69  70 1
            72   69  71 1
            73   69  72 2
///
ENTRY       D07476                      Drug
NAME        Pemirolast (INN);
            Pemirox (TN)
FORMULA     C10H8N6O
EXACT_MASS  228.076
MOL_WEIGHT  228.2101
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      Chemical structure group: DG02929
            Product (DG02929): D01088<JP>
EFFICACY    Antiallergic, Mediator release inhibitor
DBLINKS     CAS: 69372-19-6
            PubChem: 96024435
            LigandBox: D07476
            NIKKAJI: J227.675E
ATOM        17
            1   N5x N    27.9300  -20.6500
            2   N5x N    28.3500  -19.3200
            3   N4x N    27.2300  -18.4800
            4   C8y C    26.0400  -19.3200
            5   N5x N    26.5300  -20.6500
            6   C8y C    24.8500  -18.6200
            7   C8x C    20.0200  -17.2200
            8   C8x C    20.0200  -18.6200
            9   C8x C    21.2100  -19.3200
            10  C8y C    21.2100  -16.5200
            11  C8y C    22.4700  -17.2200
            12  N4y N    22.4700  -18.6200
            13  C8y C    23.6600  -19.3200
            14  C8x C    24.8500  -17.2200
            15  N5x N    23.6600  -16.5200
            16  O5x O    23.6600  -20.7200
            17  C1a C    21.2100  -15.1200
BOND        19
            1     9  12 1
            2    11  10 1
            3    10   7 2
            4     5   1 1
            5     1   2 2
            6     2   3 1
            7     3   4 1
            8    11  12 1
            9    12  13 1
            10   13   6 1
            11    6  14 2
            12   14  15 1
            13   15  11 2
            14    6   4 1
            15    4   5 2
            16    7   8 1
            17   13  16 2
            18    8   9 2
            19   10  17 1
///
ENTRY       D07477                      Drug
NAME        Atropine oxide (INN);
            Apitropin (TN)
FORMULA     C17H23NO4
EXACT_MASS  305.1627
MOL_WEIGHT  305.3688
REMARK      Chemical structure group: DG01243
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 4438-22-6
            PubChem: 51091803
            LigandBox: D07477
            NIKKAJI: J252.780D
ATOM        22
            1   C1x C    18.9000  -18.7600
            2   C1x C    19.2500  -17.5700
            3   C1y C    20.0900  -18.4800
            4   C1y C    20.4400  -17.2900
            5   N2y N    19.1800  -15.9600
            6   C1x C    21.9800  -18.4800
            7   C1x C    21.7000  -17.2900
            8   C1y C    23.0300  -19.0400
            9   O7a O    24.0800  -19.8800
            10  C7a C    25.2700  -19.8800
            11  C1c C    25.9000  -18.8300
            12  O6a O    25.9000  -21.0700
            13  C8y C    27.1600  -18.8300
            14  C1b C    25.2700  -17.7800
            15  O1a O    25.9000  -16.7300
            16  C8x C    27.8600  -20.0900
            17  C8x C    29.2600  -20.0900
            18  C8x C    29.9600  -18.8300
            19  C8x C    29.2600  -17.6400
            20  C8x C    27.8600  -17.6400
            21  C1a C    18.4100  -14.7700
            22  O3a O    19.8800  -14.7476
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 2
///
ENTRY       D07478                      Drug
NAME        Aurotioprol;
            Allochrysine (TN)
FORMULA     C3H6AuO4S2.Na
EXACT_MASS  389.9271
MOL_WEIGHT  390.1637
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01912  Gold preparations
REMARK      ATC code: M01CB05
EFFICACY    Antirheumatic
COMMENT     Gold preparation
INTERACTION  
DBLINKS     CAS: 27279-43-2
            PubChem: 96024436
            NIKKAJI: J35.087G
///
ENTRY       D07479                      Drug
NAME        Azamethiphos (BAN);
            Actogard (TN)
FORMULA     C9H10ClN2O5PS
EXACT_MASS  323.9737
MOL_WEIGHT  324.6779
REMARK      Same as: C18702
EFFICACY    Insecticide (veterinary), Acetylcholinesterase inhibitor
COMMENT     veterinary medicine
            Organophosphorus compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 35575-96-3
            PubChem: 51091804
            ChEBI: 38578
            LigandBox: D07479
            NIKKAJI: J19.719J
ATOM        19
            1   C8x C    10.5000  -17.9200
            2   C8y C    10.5000  -19.3200
            3   C8x C    11.7124  -20.0200
            4   C8y C    12.9249  -19.3200
            5   C8y C    12.9249  -17.9200
            6   N5x N    11.7124  -17.2200
            7   O7x O    14.2564  -19.7526
            8   C8y C    15.0793  -18.6200
            9   N4y N    14.2564  -17.4874
            10  C1b C    14.6875  -16.1606
            11  S2a S    16.0669  -15.8674
            12  O6a O    16.4500  -18.6200
            13  P1b P    16.7669  -14.6550
            14  O2b O    17.4669  -13.4425
            15  O2b O    15.5691  -13.9629
            16  O3b O    17.9927  -15.3632
            17  C1a C    18.9000  -13.4426
            18  X   Cl    9.2876  -20.0200
            19  C1a C    14.3496  -14.6668
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13    8  12 2
            14   11  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 2
            18   14  17 1
            19    2  18 1
            20   15  19 1
///
ENTRY       D07480                      Drug
NAME        Azapentacene;
            Quinax (TN)
FORMULA     C18H12N4O6S2. 2Na
EXACT_MASS  489.9994
MOL_WEIGHT  490.4206
EFFICACY    Anticataract
DBLINKS     CAS: 3863-80-7
            PubChem: 51091805
            LigandBox: D07480
            NIKKAJI: J377.322A
ATOM        32
            1   C8x C    14.2800  -16.5900
            2   C8y C    14.2800  -17.9900
            3   C8x C    15.4924  -18.6900
            4   C8y C    16.7049  -17.9900
            5   C8y C    16.7049  -16.5900
            6   C8x C    15.4924  -15.8900
            7   N2x N    17.9173  -18.6900
            8   C2y C    19.1297  -17.9900
            9   C1y C    19.1297  -16.5900
            10  N1x N    17.9173  -15.8900
            11  C2x C    20.3422  -18.6900
            12  C2y C    21.5546  -17.9900
            13  C2y C    21.5546  -16.5900
            14  C2x C    20.3422  -15.8900
            15  N1x N    22.7670  -18.6900
            16  C1y C    23.9795  -17.9900
            17  C2y C    23.9795  -16.5900
            18  N2x N    22.7670  -15.8900
            19  C2x C    25.1919  -18.6900
            20  C2x C    26.4044  -17.9900
            21  C2y C    26.4044  -16.5900
            22  C2x C    25.1919  -15.8900
            23  S4a S    27.6060  -15.8962
            24  S4a S    13.0676  -18.6900
            25  O1d O    26.9060  -14.6837
            26  O1d O    28.3060  -17.1086
            27  O1d O    28.8184  -15.1962 #-
            28  O1d O    12.3676  -17.4776
            29  O1d O    13.7676  -19.9024
            30  O1d O    11.8551  -19.3900 #-
            31  Z   Na   31.4300  -17.2900 #+
            32  Z   Na    7.3500  -17.9900 #+
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22   16  19 1
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   17  22 1
            27   21  23 1
            28    2  24 1
            29   23  25 2
            30   23  26 2
            31   23  27 1
            32   24  28 2
            33   24  29 2
            34   24  30 1
///
ENTRY       D07481                      Drug
NAME        Azasetron (INN)
FORMULA     C17H20ClN3O3
EXACT_MASS  349.1193
MOL_WEIGHT  349.812
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
REMARK      Chemical structure group: DG01521
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     CAS: 123040-69-7
            PubChem: 51091806
            LigandBox: D07481
            NIKKAJI: J550.755C
ATOM        24
            1   C1y C    21.7700  -18.9000
            2   N1b N    22.8200  -19.7400
            3   C5a C    24.0100  -19.7400
            4   C8y C    24.7100  -18.6200
            5   O5a O    24.7100  -20.9300
            6   C8y C    26.0400  -18.6200
            7   O2x O    26.7400  -19.9500
            8   C1x C    28.1400  -19.9500
            9   C5x C    28.8400  -18.6200
            10  N1y N    28.1400  -17.4300
            11  C8y C    26.7400  -17.4300
            12  C1x C    21.0700  -19.9500
            13  N1y N    19.6000  -19.0400
            14  C1x C    19.6000  -17.7800
            15  C1x C    18.0600  -19.8800
            16  C1y C    20.3700  -17.9900
            17  C1x C    20.3700  -17.0100
            18  C1x C    18.7600  -18.6900
            19  C8x C    26.0400  -16.1700
            20  C8y C    24.7100  -16.1700
            21  C8x C    23.9400  -17.3600
            22  X   Cl   23.9400  -14.9100
            23  O5x O    30.3100  -18.6200
            24  C1a C    28.8400  -16.2400
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 2
            12   12  13 1
            13   12   1 1
            14   13  14 1
            15   13  15 1
            16    1  16 1
            17   14  17 1
            18   15  18 1
            19   16  17 1
            20   16  18 1
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24    4  21 2
            25   20  22 1
            26    9  23 2
            27   10  24 1
///
ENTRY       D07482                      Drug
NAME        Azatadine (INN)
FORMULA     C20H22N2
EXACT_MASS  290.1783
MOL_WEIGHT  290.4021
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07774
            ATC code: R06AX09
            Chemical structure group: DG01112
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 3964-81-6
            PubChem: 51091807
            ChEBI: 2946
            LigandBox: D07482
            NIKKAJI: J8.281C
ATOM        22
            1   C1x C    23.4500  -22.2600
            2   C8y C    22.6100  -21.1400
            3   C8y C    22.9600  -19.8100
            4   C2y C    24.2200  -19.1800
            5   C1x C    24.8500  -22.2600
            6   C8y C    25.4100  -19.8100
            7   C8y C    25.6900  -21.2100
            8   C8x C    21.9100  -18.8300
            9   C8x C    20.5800  -19.1800
            10  C8x C    20.2300  -20.5800
            11  C8x C    21.2800  -21.5600
            12  C8x C    27.0200  -21.6300
            13  C8x C    28.0700  -20.7200
            14  C8x C    27.7900  -19.3200
            15  N5x N    26.4600  -18.9000
            16  C2y C    24.2200  -17.7800
            17  C1x C    25.4100  -17.0800
            18  C1x C    25.4100  -15.6800
            19  N1y N    24.2200  -14.9800
            20  C1x C    22.9600  -15.6800
            21  C1x C    22.9600  -17.0800
            22  C1a C    24.2200  -13.5800
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       D07483                      Drug
NAME        Azelastine (INN);
            Optivar (TN)
FORMULA     C22H24ClN3O
EXACT_MASS  381.1608
MOL_WEIGHT  381.8985
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07768
            ATC code: R01AC03 R06AX19 S01GX07
            Chemical structure group: DG01036
            Product (DG01036): D00659<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 58581-89-8
            PubChem: 51091808
            ChEBI: 2950
            LigandBox: D07483
            NIKKAJI: J13.831B
ATOM        27
            1   C8x C    12.8100  -29.7500
            2   C8x C    12.8100  -31.1500
            3   C8x C    14.0000  -31.8500
            4   C8y C    15.2600  -31.1500
            5   C8y C    15.2600  -29.7500
            6   C8x C    14.0000  -29.0500
            7   C8y C    16.4500  -31.8500
            8   N4y N    17.6400  -31.1500
            9   N5x N    17.6400  -29.7500
            10  C8y C    16.4500  -29.0500
            11  C1b C    16.4500  -27.6500
            12  C8y C    17.6400  -26.9500
            13  C8x C    18.8300  -27.6500
            14  C8x C    20.0900  -26.9500
            15  C8y C    20.0900  -25.5500
            16  C8x C    18.9000  -24.8500
            17  C8x C    17.6400  -25.5500
            18  X   Cl   21.2800  -24.8500
            19  C1y C    18.8300  -31.8500
            20  O5x O    16.4500  -33.2500
            21  C1x C    19.9500  -30.9400
            22  C1x C    21.2800  -31.2900
            23  N1y N    21.9100  -32.5500
            24  C1x C    18.8300  -33.2500
            25  C1x C    21.2800  -33.8100
            26  C1x C    19.9500  -34.0900
            27  C1a C    23.3100  -32.5500
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    8  19 1
            22    7  20 2
            23   22  23 1
            24   19  24 1
            25   23  25 1
            26   21  22 1
            27   24  26 1
            28   19  21 1
            29   25  26 1
            30   23  27 1
///
ENTRY       D07484                      Drug
NAME        Azidocillin sodium salt;
            InfectoBicillin H-Tabletten (TN);
            Longatren (TN)
FORMULA     C16H16N5O4S. Na
EXACT_MASS  397.0821
MOL_WEIGHT  397.3841
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE04
            Chemical structure group: DG00537
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 35334-12-4
            PubChem: 51091809
            LigandBox: D07484
            NIKKAJI: J260.590B
ATOM        27
            1   Z   Na   35.3107  -21.4514 #+
            2   C8x C    20.8600  -17.7800
            3   C8x C    20.8600  -19.1800
            4   C8x C    22.0500  -19.8800
            5   C8x C    23.2400  -19.1800
            6   C8y C    23.2400  -17.7800
            7   C8x C    22.0500  -17.0800
            8   C1c C    24.5000  -17.0800
            9   C5a C    25.7600  -17.7800
            10  N1b N    26.9500  -17.0800
            11  C1y C    28.2100  -17.7800
            12  C5x C    28.2100  -19.1800
            13  N1y N    29.5400  -19.1800
            14  C1y C    29.5400  -17.7800
            15  C1y C    30.8000  -19.6700
            16  C1z C    31.7100  -18.5500
            17  S2x S    30.8700  -17.4300
            18  N2b N    24.5000  -15.6100
            19  C1a C    32.9000  -17.8500
            20  C1a C    32.6200  -19.6000
            21  C6a C    31.2200  -21.0000
            22  O6a O    32.6200  -21.3500 #-
            23  O5a O    25.7600  -19.1800
            24  O5x O    27.0900  -20.0900
            25  O6a O    30.2400  -21.9800
            26  N0  N    23.3100  -14.9100
            27  N3a N    21.9100  -14.9100
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   11  10 1 #Up
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   11  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   14  17 1
            19    8  18 1 #Up
            20   16  19 1
            21   16  20 1
            22   15  21 1 #Down
            23   21  22 1
            24    9  23 2
            25   12  24 2
            26   21  25 2
            27   18  26 2
            28   26  27 3
///
ENTRY       D07485                      Drug
NAME        Azintamide (INN);
            Colerin (TN);
            Ora-Gallin purum
FORMULA     C10H14ClN3OS
EXACT_MASS  259.0546
MOL_WEIGHT  259.7557
EFFICACY    Choleretic
DBLINKS     CAS: 1830-32-6
            PubChem: 51091810
            LigandBox: D07485
            NIKKAJI: J7.789E
ATOM        16
            1   N5x N    11.8300  -17.4300
            2   C8y C    11.8300  -18.8300
            3   C8x C    13.0424  -19.5300
            4   C8x C    14.2549  -18.8300
            5   C8y C    14.2549  -17.4300
            6   N5x N    13.0424  -16.7300
            7   X   Cl   10.6176  -19.5300
            8   S2a S    15.4860  -16.7190
            9   C1b C    16.6912  -17.4147
            10  C5a C    17.8735  -16.7319
            11  N1c N    19.0675  -17.4212
            12  C1b C    20.2554  -16.7352
            13  C1b C    19.0677  -18.8297
            14  C1a C    21.4465  -17.4229
            15  C1a C    20.2594  -19.5178
            16  O5a O    17.8735  -15.3302
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15   13  15 1
            16   10  16 2
///
ENTRY       D07486                      Drug
NAME        Azithromycin (INN);
            Azasite (TN);
            Azithromycin (TN)
FORMULA     C38H72N2O12
EXACT_MASS  748.5085
MOL_WEIGHT  748.9845
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01875  15-Membered ring macrolide antibiotic
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Same as: C06838
            ATC code: J01FA10 S01AA26
            Chemical structure group: DG00606
            Product (DG00606): D07486<US> D02134<JP/US> D06390<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Urethritis and cervicitis due to Chlamydia trachomatis [DS:H00347]
TARGET      50S ribosomal subunit
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 83905-01-5
            PubChem: 51091811
            ChEBI: 2955
            PDB-CCD: ZIT
            LigandBox: D07486
            NIKKAJI: J134.080H
ATOM        52
            1   C1y C    21.6300  -16.2400
            2   C1y C    20.3700  -16.8700
            3   O2a O    23.1700  -17.2200
            4   C1z C    21.6300  -14.9100
            5   C1y C    20.3700  -18.2000
            6   C1a C    19.6000  -15.8900
            7   C1y C    24.5000  -16.4500
            8   C1x C    20.8600  -14.3500
            9   C1a C    22.8200  -15.4700
            10  O1a O    22.8200  -14.2100
            11  O2a O    21.1400  -20.1600
            12  C1y C    19.2500  -18.8300
            13  C1y C    25.2700  -17.7100
            14  O2x O    25.2700  -15.1900
            15  C1y C    21.3500  -13.0900
            16  C1y C    22.7500  -20.8600
            17  C7x C    18.1300  -18.2000
            18  C1a C    19.1800  -20.1600
            19  C1y C    26.6700  -17.7100
            20  O1a O    24.5000  -18.9700
            21  C1y C    26.6700  -15.1900
            22  C1x C    20.5100  -12.2500
            23  C1a C    22.3300  -12.5300
            24  C1x C    22.7500  -22.3300
            25  O2x O    24.0100  -20.1600
            26  O7x O    18.1300  -16.8700
            27  O6a O    17.1500  -19.1800
            28  C1x C    27.3700  -16.4500
            29  N1c N    27.3700  -18.9700
            30  C1a C    27.3700  -14.0000
            31  N1y N    19.3200  -12.2500
            32  C1z C    24.0100  -23.0300
            33  C1y C    25.2000  -20.8600
            34  C1y C    17.0100  -16.1700
            35  C1a C    28.7700  -19.8800
            36  C1a C    28.7000  -18.2700
            37  C1y C    18.2000  -12.8800
            38  C1a C    19.3200  -10.8500
            39  C1y C    25.2000  -22.3300
            40  O2a O    23.9400  -24.3600
            41  C1a C    26.4600  -20.1600
            42  C1z C    17.0100  -14.8400
            43  C1b C    15.8200  -16.8000
            44  C1y C    18.2000  -14.2100
            45  C1a C    17.0100  -12.1800
            46  O1a O    26.4600  -23.0300
            47  C1a C    25.1300  -25.0600
            48  C1a C    15.6800  -15.3300
            49  O1a O    15.8200  -13.7200
            50  C1a C    15.8200  -18.1300
            51  O1a O    19.3200  -14.9100
            52  C1a C    22.7500  -23.7300
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up
///
ENTRY       D07487                      Drug
NAME        Bacampicillin (INN);
            Penglobe (TN)
FORMULA     C21H27N3O7S
EXACT_MASS  465.157
MOL_WEIGHT  465.52
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C08122
            ATC code: J01CA06
            Chemical structure group: DG00522
            Product (DG00522): D00927<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 50972-17-3
            PubChem: 51091812
            ChEBI: 2968
            LigandBox: D07487
            NIKKAJI: J14.626I
ATOM        32
            1   C1y C    22.3300  -16.1700
            2   C5x C    22.3300  -17.5700
            3   N1y N    23.7300  -17.5700
            4   C1y C    23.7300  -16.1700
            5   C1y C    25.0600  -17.9900
            6   C1z C    25.9000  -16.8700
            7   S2x S    25.0600  -15.7500
            8   C1a C    26.8800  -17.8500
            9   C1a C    26.8800  -15.8900
            10  C7a C    25.5500  -19.3900
            11  O7a O    26.9500  -19.3900
            12  O6a O    24.7100  -20.5100
            13  N1b N    21.1400  -15.4700
            14  C5a C    19.9500  -16.1700
            15  O5x O    21.1400  -18.3400
            16  O5a O    19.9500  -17.5700
            17  C1c C    18.6900  -15.4700
            18  C8y C    17.5000  -16.1700
            19  N1a N    18.6900  -14.0700
            20  C8x C    16.3100  -15.4700
            21  C8x C    15.0500  -16.1700
            22  C8x C    15.0500  -17.5700
            23  C8x C    16.3100  -18.2700
            24  C8x C    17.5000  -17.5700
            25  C1c C    27.6500  -20.5800
            26  O7a O    29.0500  -20.5800
            27  C1a C    26.9500  -21.7700
            28  C7a C    29.7500  -19.3900
            29  O7a O    31.1500  -19.3900
            30  O6a O    29.0500  -18.2000
            31  C1b C    31.8500  -18.2000
            32  C1a C    33.2500  -18.2000
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
///
ENTRY       D07488                      Drug
NAME        Balsalazide (INN)
FORMULA     C17H15N3O6
EXACT_MASS  357.0961
MOL_WEIGHT  357.3175
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A07EC04
            Chemical structure group: DG00100
            Product (DG00100): D02715<US>
EFFICACY    Anti-inflammatory (gastrointestinal)
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 80573-04-2
            PubChem: 51091813
            ChEBI: 267413
            LigandBox: D07488
ATOM        26
            1   C8y C    29.8200  -17.9200
            2   C8x C    29.8200  -19.3200
            3   N2b N    28.6300  -17.2200
            4   C8x C    31.0800  -17.2200
            5   C8y C    31.0100  -20.0900
            6   N2b N    27.4400  -17.9200
            7   C8x C    32.2700  -17.9900
            8   C8y C    32.2700  -19.3900
            9   C6a C    31.0100  -21.4900
            10  C8y C    26.1800  -17.2200
            11  O1a O    33.4600  -20.0900
            12  O6a O    29.7500  -22.1200
            13  O6a O    32.2000  -22.1900
            14  C8x C    26.1800  -15.8200
            15  C8x C    24.9900  -17.9200
            16  C8x C    24.9900  -15.1200
            17  C8x C    23.7300  -17.2200
            18  C8y C    23.7300  -15.8200
            19  C5a C    22.5400  -15.1200
            20  N1b N    21.3500  -15.8200
            21  O5a O    22.5400  -13.7200
            22  C1b C    20.1600  -15.1200
            23  C1b C    18.9700  -15.8200
            24  C6a C    17.7800  -15.1200
            25  O6a O    16.5900  -15.8200
            26  O6a O    17.7800  -13.7200
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18    7   8 2
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D07489                      Drug
NAME        Bambuterol hydrochloride;
            Bambec (TN)
FORMULA     C18H29N3O5. HCl
EXACT_MASS  403.1874
MOL_WEIGHT  403.9009
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03CC12
            Chemical structure group: DG01060
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Active form of prodrug: Terbutaline [DR:D08570]
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 81732-46-9
            PubChem: 51091814
            ChEBI: 59167
            LigandBox: D07489
ATOM        27
            1   C8x C    22.3300  -18.2700
            2   C8y C    22.3300  -19.6700
            3   C8x C    23.5900  -20.3700
            4   C8y C    24.7800  -19.6700
            5   C8x C    24.7800  -18.2700
            6   C8y C    23.5900  -17.5700
            7   C1c C    26.0400  -20.3700
            8   C1b C    27.2300  -19.6700
            9   N1b N    28.4900  -20.3700
            10  C1d C    29.6800  -19.6700
            11  O7a O    21.1400  -20.3700
            12  C7a C    19.9500  -19.6700
            13  N1c N    18.6900  -20.3700
            14  C1a C    17.5000  -19.6700
            15  O6a O    19.9500  -18.6200
            16  C1a C    18.6900  -21.8400
            17  O1a O    26.0400  -21.8400
            18  C1a C    30.8700  -18.9700
            19  C1a C    28.9800  -18.4800
            20  C1a C    30.3800  -20.9300
            21  O7a O    23.5900  -16.1700
            22  C7a C    22.3300  -15.4700
            23  N1c N    21.1400  -16.1700
            24  C1a C    19.9500  -15.4700
            25  C1a C    21.0700  -17.5000
            26  O6a O    22.3300  -14.0700
            27  X   Cl   27.8600  -14.2100
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   13  16 1
            17    7  17 1
            18   10  18 1
            19   10  19 1
            20   10  20 1
            21    6  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 1
            26   22  26 2
///
ENTRY       D07490                      Drug
NAME        Bamethan (INN);
            Vasolat (TN)
FORMULA     C12H19NO2
EXACT_MASS  209.1416
MOL_WEIGHT  209.2848
REMARK      ATC code: C04AA31
            Chemical structure group: DG00279
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 3703-79-5
            PubChem: 51091815
            LigandBox: D07490
            NIKKAJI: J8.220A
ATOM        15
            1   C8y C    21.7700  -17.9200
            2   C8x C    21.7700  -19.3200
            3   C8x C    20.5800  -20.0200
            4   C8y C    19.3900  -19.3200
            5   C8x C    19.3900  -17.9200
            6   C8x C    20.5800  -17.2200
            7   O1a O    18.1300  -20.0200
            8   C1c C    22.9600  -17.2200
            9   C1b C    24.2200  -17.9200
            10  N1b N    25.4100  -17.2200
            11  C1b C    26.6000  -17.9200
            12  C1b C    27.8600  -17.2200
            13  C1b C    29.0500  -17.9200
            14  C1a C    30.2400  -17.2200
            15  O1a O    22.9600  -15.8200
BOND        15
            1     1   8 1
            2     8   9 1
            3     1   2 2
            4     9  10 1
            5     2   3 1
            6    10  11 1
            7     3   4 2
            8    11  12 1
            9     4   5 1
            10   12  13 1
            11    5   6 2
            12   13  14 1
            13    6   1 1
            14    8  15 1
            15    4   7 1
///
ENTRY       D07491                      Drug
NAME        Bamifylline (INN)
FORMULA     C20H27N5O3
EXACT_MASS  385.2114
MOL_WEIGHT  385.4601
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA08
            Chemical structure group: DG01064
EFFICACY    Bronchodilator, Cardiotonic, Adenosine A1 receptor antagonist
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
INTERACTION  
DBLINKS     CAS: 2016-63-9
            PubChem: 51091816
            LigandBox: D07491
            NIKKAJI: J7.850F
ATOM        28
            1   C8y C    25.5500  -18.0600
            2   C8y C    25.5500  -19.5300
            3   C8y C    26.7400  -17.3600
            4   N4y N    24.2200  -17.6400
            5   N4y N    26.7400  -20.1600
            6   N5x N    24.2200  -19.9500
            7   N4y N    28.0000  -18.1300
            8   O5x O    26.7400  -15.9600
            9   C8y C    23.4500  -18.8300
            10  C8y C    28.0000  -19.4600
            11  C1a C    26.7400  -21.6300
            12  C1a C    29.1900  -17.4300
            13  O5x O    29.1900  -20.1600
            14  C1b C    21.9800  -18.8300
            15  C8y C    21.3500  -20.0200
            16  C8x C    19.8800  -20.0200
            17  C8x C    19.1800  -21.2100
            18  C8x C    19.9500  -22.4700
            19  C8x C    21.3500  -22.4000
            20  C8x C    22.0500  -21.2100
            21  C1b C    24.2200  -16.2400
            22  C1b C    23.0300  -15.5400
            23  N1c N    23.0300  -14.1400
            24  C1b C    24.2900  -13.4400
            25  C1b C    21.8400  -13.4400
            26  C1a C    25.4800  -14.1400
            27  C1b C    20.6500  -14.1400
            28  O1a O    19.4600  -13.4400
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1
///
ENTRY       D07492                      Drug
NAME        Bamipine dihydrochloride;
            Soventol (TN)
FORMULA     C19H24N2. HCl
EXACT_MASS  316.1706
MOL_WEIGHT  316.8682
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA15 R06AX01
            Chemical structure group: DG00388
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 1229-69-2
            PubChem: 51091817
            LigandBox: D07492
ATOM        22
            1   C8x C    21.3500  -19.7400
            2   C8x C    20.6500  -21.0000
            3   C8x C    21.3500  -22.1900
            4   C8x C    22.7500  -22.1900
            5   C8x C    23.4500  -21.0000
            6   C8y C    22.7500  -19.7400
            7   C1b C    23.4500  -18.5500
            8   N1c N    24.8500  -18.4800
            9   C8y C    25.5500  -19.6700
            10  C8x C    24.8500  -20.8600
            11  C8x C    25.5500  -22.1200
            12  C8x C    26.9500  -22.1200
            13  C8x C    27.6500  -20.9300
            14  C8x C    26.9500  -19.6700
            15  C1y C    25.5500  -17.2900
            16  C1x C    26.9500  -17.2900
            17  C1x C    27.6500  -16.0300
            18  N1y N    26.9500  -14.8400
            19  C1x C    25.5500  -14.8400
            20  C1x C    24.8500  -16.1000
            21  C1a C    27.6500  -13.6500
            22  X   Cl   31.2200  -17.7800
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
///
ENTRY       D07493                      Drug
NAME        Bamipine lactate;
            Soventol (TN)
FORMULA     C19H24N2. C3H6O3
EXACT_MASS  370.2256
MOL_WEIGHT  370.4852
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA15 R06AX01
            Chemical structure group: DG00388
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 61670-09-5
            PubChem: 51091818
            LigandBox: D07493
            NIKKAJI: J281.093J
ATOM        27
            1   C8x C    21.3118  -20.2545
            2   C8x C    20.6085  -21.4502
            3   C8x C    21.3118  -22.6458
            4   C8x C    22.7185  -22.6458
            5   C8x C    23.4218  -21.4502
            6   C8y C    22.7185  -20.2545
            7   C1b C    23.4218  -19.0588
            8   N1c N    24.8285  -18.9885
            9   C8y C    25.5319  -20.1841
            10  C8x C    24.8285  -21.3095
            11  C8x C    25.5319  -22.5755
            12  C8x C    26.9385  -22.5755
            13  C8x C    27.6419  -21.3798
            14  C8x C    26.9385  -20.1841
            15  C1y C    25.5319  -17.7928
            16  C1x C    26.9385  -17.7928
            17  C1x C    27.6419  -16.5268
            18  N1y N    26.9385  -15.3311
            19  C1x C    25.5319  -15.3311
            20  C1x C    24.8285  -16.5971
            21  C1a C    27.6419  -14.1354
            22  O1a O    30.9400  -18.6900
            23  C1c C    32.1524  -19.3900
            24  C6a C    33.3479  -18.6996
            25  O6a O    34.5353  -19.3851
            26  O6a O    33.3480  -17.2903
            27  C1a C    32.1525  -20.7898
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   23  27 1
///
ENTRY       D07494                      Drug
NAME        Barnidipine (INN);
            Vasexten (TN)
FORMULA     C27H29N3O6
EXACT_MASS  491.2056
MOL_WEIGHT  491.5357
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C08CA12
            Chemical structure group: DG00325
            Product (DG00325): D01104<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 104713-75-9
            PubChem: 51091819
            LigandBox: D07494
            NIKKAJI: J316.957J
ATOM        36
            1   C1b C    29.8200  -18.2000
            2   N1y N    28.6300  -17.5700
            3   C1x C    29.0500  -16.2400
            4   C1x C    27.9300  -15.4000
            5   C1y C    26.8100  -16.2400
            6   C1x C    27.2300  -17.5700
            7   C2y C    20.7900  -14.1400
            8   C2y C    20.7900  -15.5400
            9   C1y C    22.0500  -16.2400
            10  C2y C    23.2400  -15.5400
            11  C2y C    23.2400  -14.1400
            12  N1x N    22.0500  -13.4400
            13  C8y C    22.0500  -17.6400
            14  C8x C    20.8600  -18.3400
            15  C8x C    20.8600  -19.6700
            16  C8x C    22.0500  -20.3700
            17  C8y C    23.2400  -19.6700
            18  C8x C    23.2400  -18.2700
            19  C7a C    24.4300  -16.2400
            20  O6a O    24.4300  -17.6400
            21  O7a O    25.6200  -15.5400
            22  C1a C    24.4300  -13.4400
            23  C1a C    19.6000  -13.4400
            24  C7a C    19.6000  -16.2400
            25  O7a O    18.4100  -15.5400
            26  O6a O    19.6000  -17.6400
            27  C1a C    17.2200  -16.2400
            28  N2b N    24.4300  -20.3700 #+
            29  O3a O    24.4300  -21.7700 #-
            30  O3a O    25.9700  -19.3200
            31  C8y C    29.8200  -19.6000
            32  C8x C    28.6300  -20.3000
            33  C8x C    28.6300  -21.7000
            34  C8x C    29.8200  -22.4000
            35  C8x C    31.0800  -21.7000
            36  C8x C    31.0800  -20.3000
BOND        39
            1    17  18 1
            2    18  13 2
            3     3   4 1
            4    10  19 1
            5     4   5 1
            6    19  20 2
            7     7   8 2
            8    19  21 1
            9     5  21 1 #Up
            10    8   9 1
            11   11  22 1
            12    9  10 1
            13    7  23 1
            14   10  11 2
            15    8  24 1
            16   11  12 1
            17   24  25 1
            18   12   7 1
            19   24  26 2
            20    5   6 1
            21   25  27 1
            22    9  13 1 #Up
            23   17  28 1
            24    6   2 1
            25   28  29 1
            26   28  30 2
            27    1   2 1
            28    1  31 1
            29    2   3 1
            30   13  14 1
            31   14  15 2
            32   15  16 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  31 1
            39   16  17 2
///
ENTRY       D07495                      Drug
NAME        Beclometasone (INN);
            Beclometason (TN)
FORMULA     C22H29ClO5
EXACT_MASS  408.1704
MOL_WEIGHT  408.9157
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C06842
            ATC code: A07EA07 D07AC15 R01AD01 R03BA01
            Chemical structure group: DG00097
            Product (DG00097): D00689<JP/US> D11572<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 4419-39-0
            PubChem: 51091820
            ChEBI: 3001
            PDB-CCD: GXR
            LigandBox: D07495
            NIKKAJI: J8.720C
ATOM        28
            1   C1z C    25.9700  -17.5700
            2   C1z C    24.7800  -18.2000
            3   C1y C    27.1600  -18.2700
            4   C1y C    24.7800  -19.6000
            5   C1x C    23.5900  -17.5000
            6   C1a C    24.7800  -16.8000
            7   C1x C    27.1600  -19.6000
            8   C1a C    28.3500  -18.9000
            9   C1y C    23.5900  -20.2300
            10  C1y C    22.4000  -18.2000
            11  C1z C    22.4000  -19.5300
            12  C1x C    23.5900  -21.5600
            13  O1a O    21.2800  -17.5000
            14  C1z C    21.2100  -20.2300
            15  X   Cl   22.4000  -20.9300
            16  C1x C    22.4000  -22.2600
            17  C2y C    21.2100  -21.5600
            18  C2x C    20.0900  -19.5300
            19  C1a C    21.2100  -18.8300
            20  C2x C    20.0900  -22.2600
            21  C2x C    18.9000  -20.2300
            22  C5x C    18.9000  -21.5600
            23  O5x O    17.7100  -22.2600
            24  O1a O    27.3223  -17.2077
            25  C5a C    25.9700  -16.1700
            26  C1b C    27.1824  -15.4700
            27  O5a O    24.7576  -15.4700
            28  O1a O    28.3779  -16.1604
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1 #Up
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   17  20 2
            20   18  21 2
            21   20  22 1
            22   22  23 2
            23    4   7 1
            24   10  11 1
            25   16  17 1
            26   21  22 1
            27    1  24 1 #Down
            28    1  25 1 #Up
            29   25  26 1
            30   25  27 2
            31   26  28 1
///
ENTRY       D07496                      Drug
NAME        Befunolol (INN)
FORMULA     C16H21NO4
EXACT_MASS  291.1471
MOL_WEIGHT  291.3422
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01ED06
            Chemical structure group: DG01138
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 39552-01-7
            PubChem: 51091821
            LigandBox: D07496
            NIKKAJI: J16.631F
ATOM        21
            1   O2a O    20.0200  -19.4600
            2   C1b C    21.2800  -18.7600
            3   C1c C    22.4700  -19.4600
            4   C1b C    23.6600  -18.7600
            5   N1b N    24.9200  -19.4600
            6   C1c C    26.1100  -18.7600
            7   C1a C    27.3000  -19.4600
            8   C1a C    26.1100  -17.3600
            9   O1a O    22.4700  -20.8600
            10  C8y C    20.0200  -20.8600
            11  C8y C    18.8300  -21.5600
            12  C8y C    18.8300  -22.9600
            13  C8x C    20.0200  -23.6600
            14  C8x C    21.2100  -22.9600
            15  C8x C    21.2100  -21.5600
            16  O2x O    17.5000  -21.1400
            17  C8y C    16.6600  -22.2600
            18  C8x C    17.5000  -23.3800
            19  C5a C    15.2600  -22.2600
            20  C1a C    14.5600  -21.0700
            21  O5a O    14.5600  -23.4500
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     3   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       D07497                      Drug
NAME        Bekanamycin (INN);
            Kanamycin B
FORMULA     C18H37N5O10
EXACT_MASS  483.254
MOL_WEIGHT  483.5139
SOURCE      Streptomyces kanamyceticus [TAX:1967]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C00825
            ATC code: J01GB13
            Chemical structure group: DG00615
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 4696-76-8
            PubChem: 51091822
            ChEBI: 28098
            PDB-CCD: 9CS
            LigandBox: D07497
            NIKKAJI: J8.763G
ATOM        33
            1   C1y C    29.6800  -15.1200
            2   C1y C    29.6800  -13.7200
            3   C1y C    28.4200  -13.0200
            4   C1y C    27.2300  -13.7200
            5   C1y C    27.2300  -15.1200
            6   O2x O    28.4200  -15.8200
            7   O2a O    26.0400  -15.8200
            8   C1y C    26.0400  -17.2200
            9   C1y C    24.7800  -17.9200
            10  C1y C    24.7800  -19.3200
            11  C1y C    26.0400  -20.0200
            12  C1x C    27.2300  -19.3200
            13  C1y C    27.2300  -17.9200
            14  O2a O    23.5900  -20.0200
            15  C1b C    30.8700  -15.8200
            16  N1a N    26.0400  -13.0200
            17  N1a N    28.4200  -17.2200
            18  N1a N    26.0400  -21.4200
            19  O1a O    23.5900  -17.2200
            20  N1a N    30.8700  -17.2200
            21  C1y C    22.4000  -20.7200
            22  O2x O    21.1400  -20.0200
            23  C1y C    19.9500  -20.7200
            24  C1y C    19.9500  -22.1200
            25  C1y C    21.1400  -22.8200
            26  C1y C    22.4000  -22.1200
            27  O1a O    30.8700  -13.0200
            28  O1a O    28.4200  -11.6200
            29  C1b C    18.7600  -20.0200
            30  O1a O    17.5000  -20.7200
            31  O1a O    18.6900  -22.8200
            32  N1a N    21.1400  -24.2200
            33  O1a O    23.6600  -22.8200
BOND        35
            1    26  21 1
            2    11  12 1
            3    12  13 1
            4    13   8 1
            5     6   1 1
            6    10  14 1 #Down
            7     1  15 1 #Up
            8     5   7 1 #Down
            9     4  16 1 #Down
            10   13  17 1 #Up
            11    8   7 1 #Down
            12    2  27 1 #Down
            13   11  18 1 #Up
            14    3  28 1 #Up
            15    1   2 1
            16    9  19 1 #Up
            17    2   3 1
            18   15  20 1
            19    3   4 1
            20   23  29 1 #Up
            21   29  30 1
            22   21  14 1 #Down
            23   24  31 1 #Down
            24    4   5 1
            25   25  32 1 #Up
            26    5   6 1
            27   26  33 1 #Down
            28    8   9 1
            29    9  10 1
            30   10  11 1
            31   21  22 1
            32   22  23 1
            33   23  24 1
            34   24  25 1
            35   25  26 1
///
ENTRY       D07498                      Drug
NAME        Benactyzine (INN)
FORMULA     C20H25NO3
EXACT_MASS  327.1834
MOL_WEIGHT  327.4174
EFFICACY    Antianxiety, Bronchodilator
DBLINKS     CAS: 302-40-9
            PubChem: 51091823
            LigandBox: D07498
            NIKKAJI: J5.480A
ATOM        24
            1   C1a C    17.0800  -19.3200
            2   C1b C    18.3400  -18.6200
            3   N1c N    19.5300  -19.3200
            4   C1b C    20.7200  -18.6200
            5   C1b C    21.9800  -19.3200
            6   O7a O    23.1700  -18.6200
            7   C7a C    24.3600  -19.3200
            8   C1d C    25.6200  -18.6200
            9   C8y C    26.8100  -19.3200
            10  C8y C    25.6200  -17.2200
            11  C8x C    26.8100  -16.5200
            12  C8x C    26.8100  -15.1200
            13  C8x C    25.5500  -14.4200
            14  C8x C    24.3600  -15.1200
            15  C8x C    24.3600  -16.5200
            16  C8x C    26.8100  -20.7200
            17  C8x C    28.0000  -21.4200
            18  C8x C    29.2600  -20.7200
            19  C8x C    29.2600  -19.3200
            20  C8x C    28.0000  -18.6200
            21  O6a O    24.3600  -20.7200
            22  C1b C    19.5300  -20.7200
            23  C1a C    18.3400  -21.4200
            24  O1a O    26.8100  -17.9200
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16    9  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21    9  20 1
            22    7  21 2
            23    3  22 1
            24   22  23 1
            25    8  24 1
///
ENTRY       D07499                      Drug
NAME        Benazepril (INN);
            Benazepril Sandoz (TN);
            Forteekor [veterinary] (TN)
FORMULA     C24H28N2O5
EXACT_MASS  424.1998
MOL_WEIGHT  424.4895
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C06843
            ATC code: C09AA07
            Chemical structure group: DG00339
            Product (DG00339): D00620<JP/US>
            Product (mixture): D11069<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Benazeprilat [DR:D03077]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 86541-75-5
            PubChem: 51091824
            ChEBI: 3011
            LigandBox: D07499
            NIKKAJI: J22.179A
ATOM        31
            1   C1x C    20.1600  -19.3900
            2   C8y C    19.2500  -18.2700
            3   C8y C    19.5300  -16.9400
            4   N1y N    20.7900  -16.3100
            5   C1x C    21.5600  -19.3900
            6   C5x C    22.0500  -16.8700
            7   C1y C    22.4000  -18.2000
            8   C8x C    18.4800  -15.9600
            9   C8x C    17.1500  -16.4500
            10  C8x C    16.8700  -17.7800
            11  C8x C    17.9200  -18.6900
            12  C1b C    20.7200  -14.9100
            13  C6a C    21.9100  -14.1400
            14  O6a O    23.1700  -14.8400
            15  O6a O    21.9800  -12.8100
            16  O5x O    23.1700  -15.9600
            17  N1b N    23.8000  -18.2000
            18  C1c C    24.5000  -19.4600
            19  C1b C    25.9000  -19.4600
            20  C7a C    23.8000  -20.6500
            21  C1b C    26.6000  -18.2000
            22  C8y C    28.0000  -18.2000
            23  O6a O    22.4000  -20.6500
            24  O7a O    24.5000  -21.8400
            25  C1b C    25.9000  -21.8400
            26  C1a C    26.6000  -23.0300
            27  C8x C    28.7000  -19.4600
            28  C8x C    30.1000  -19.4600
            29  C8x C    30.8000  -18.2700
            30  C8x C    30.1000  -17.0100
            31  C8x C    28.7000  -17.0100
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    6  16 2
            18    7  17 1 #Up
            19   17  18 1
            20   18  19 1 #Up
            21   18  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 2
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   22  31 1
///
ENTRY       D07500                      Drug
NAME        Bencyclane (INN)
FORMULA     C19H31NO
EXACT_MASS  289.2406
MOL_WEIGHT  289.4555
REMARK      ATC code: C04AX11
            Chemical structure group: DG00288
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 2179-37-5
            PubChem: 51091825
            LigandBox: D07500
            NIKKAJI: J7.349K
ATOM        21
            1   C8x C    22.1200  -19.3200
            2   C8x C    22.1200  -20.7200
            3   C8x C    23.3100  -21.4200
            4   C8x C    24.5700  -20.7200
            5   C8x C    24.5700  -19.3200
            6   C8y C    23.3100  -18.6200
            7   C1b C    23.3100  -17.2200
            8   C1z C    22.1200  -16.5200
            9   O2a O    23.3100  -15.8200
            10  C1b C    24.5700  -16.5200
            11  C1b C    25.7600  -15.8200
            12  C1b C    26.9500  -16.5200
            13  N1c N    28.2100  -15.8200
            14  C1a C    29.4000  -16.5200
            15  C1x C    21.8400  -15.1200
            16  C1x C    19.3200  -15.1200
            17  C1x C    20.5800  -14.4900
            18  C1x C    18.9700  -16.4500
            19  C1x C    19.8100  -17.5700
            20  C1x C    21.2100  -17.5700
            21  C1a C    28.2100  -14.4200
BOND        22
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9     1   2 2
            10    2   3 1
            11   16  17 1
            12   17  15 1
            13    3   4 2
            14   16  18 1
            15   15   8 1
            16    4   5 1
            17   18  19 1
            18    5   6 2
            19    8  20 1
            20   19  20 1
            21    6   1 1
            22   13  21 1
///
ENTRY       D07501                      Drug
NAME        Bendamustine (INN);
            Treanda (TN)
FORMULA     C16H21Cl2N3O2
EXACT_MASS  357.1011
MOL_WEIGHT  358.2628
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      ATC code: L01AA09
            Chemical structure group: DG00678
            Product (DG00678): D07085<JP/US> D11661<JP>
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 16506-27-7
            PubChem: 51091826
            LigandBox: D07501
            NIKKAJI: J32.486H
ATOM        23
            1   C8y C    20.8600  -17.5000
            2   N1c N    19.7400  -18.2000
            3   C1b C    19.6700  -19.5300
            4   C1b C    18.4800  -17.5000
            5   C1b C    18.4800  -16.0300
            6   X   Cl   17.2900  -15.3300
            7   C1b C    20.9300  -20.2300
            8   X   Cl   20.9300  -21.6300
            9   C8x C    22.0500  -18.2000
            10  C8y C    23.2400  -17.4300
            11  C8y C    23.2400  -16.0300
            12  C8x C    22.0500  -15.3300
            13  C8x C    20.8600  -16.1000
            14  N5x N    24.6400  -17.9200
            15  C8y C    25.4100  -16.7300
            16  N4y N    24.5700  -15.6100
            17  C1b C    26.8100  -16.7300
            18  C1b C    27.5100  -17.9900
            19  C1b C    28.9100  -17.9900
            20  C6a C    29.6100  -19.1800
            21  O6a O    31.0100  -19.1800
            22  O6a O    28.9100  -20.3700
            23  C1a C    24.9900  -14.2800
BOND        24
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   10  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   16  23 1
///
ENTRY       D07502                      Drug
NAME        Butetamate citrate;
            Heliphenicol (TN)
FORMULA     C16H25NO2. C6H8O7
EXACT_MASS  455.2155
MOL_WEIGHT  455.4987
REMARK      Chemical structure group: DG02930
EFFICACY    Antitussive
DBLINKS     CAS: 13900-12-4
            PubChem: 51091827
            LigandBox: D07502
            NIKKAJI: J281.131F
ATOM        32
            1   C8x C    10.2813   -5.5865
            2   C8x C    10.2813   -6.9855
            3   C8x C    11.4705   -7.6850
            4   C8x C    12.7295   -6.9855
            5   C8y C    12.7295   -5.5865
            6   C8x C    11.4705   -4.8871
            7   C1c C    13.9187   -4.8871
            8   C7a C    15.1777   -5.5865
            9   O7a O    16.3668   -4.8871
            10  C1b C    17.5560   -5.5865
            11  C1b C    18.8150   -4.8871
            12  N1c N    20.0042   -5.5865
            13  C1b C    21.1933   -4.8871
            14  C1a C    22.4524   -5.5865
            15  C1b C    13.9187   -3.4881
            16  C1a C    15.1078   -2.7886
            17  O6a O    15.1777   -6.9855
            18  C1b C    20.0042   -6.9855
            19  C1a C    21.1933   -7.6850
            20  C1d C    29.3300   -4.8300
            21  C1b C    28.1400   -5.5300
            22  C1b C    30.5200   -5.5300
            23  C6a C    30.0300   -3.6400
            24  O1a O    28.6300   -3.6400
            25  C6a C    26.9500   -4.9000
            26  C6a C    30.5200   -6.9300
            27  O6a O    29.3300   -2.4500
            28  O6a O    31.4300   -3.6400
            29  O6a O    25.6900   -5.6000
            30  O6a O    26.9500   -3.5000
            31  O6a O    31.7800   -7.6300
            32  O6a O    29.3300   -7.6300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  15 1
            16   15  16 1
            17    8  17 2
            18   12  18 1
            19   18  19 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 2
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   26  32 2
///
ENTRY       D07503                      Drug
NAME        Bendazac lysine (BAN);
            Bendalina (TN)
FORMULA     C16H13N2O3. C6H15N2O2
EXACT_MASS  428.206
MOL_WEIGHT  428.4815
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M02AA11 S01BC07
            Chemical structure group: DG00765
            Product (DG00765): D01594<JP>
EFFICACY    Anti-inflammatory
COMMENT     Acetic acid derivative
INTERACTION  
DBLINKS     CAS: 81919-14-4
            PubChem: 51091828
            LigandBox: D07503
            NIKKAJI: J472.915C
ATOM        31
            1   C8x C    17.7465  -20.7455
            2   C8x C    16.5591  -20.0470
            3   C8x C    16.5591  -18.6500
            4   C8x C    17.7465  -17.9516
            5   C8y C    19.0037  -20.0470
            6   C8y C    19.0037  -18.6500
            7   N4y N    20.3308  -18.2310
            8   N5x N    21.1690  -19.3485
            9   C8y C    20.3308  -20.4661
            10  C1b C    20.3308  -16.8340
            11  O2a O    20.3308  -21.8630
            12  C8y C    21.5182  -16.1356
            13  C1b C    21.5182  -22.6313
            14  C6a C    22.7056  -21.9328
            15  C8x C    22.7056  -16.8340
            16  C8x C    23.9628  -16.0657
            17  C8x C    23.9628  -14.6688
            18  C8x C    22.7755  -14.0401
            19  C8x C    21.5182  -14.7386
            20  O6a O    23.9628  -22.6313 #-
            21  O6a O    22.7056  -20.5359
            22  O6a O    27.6647  -19.3485 #-
            23  C6a C    28.8745  -18.6500
            24  C1c C    30.0843  -19.3485
            25  C1b C    31.2941  -18.6500
            26  C1b C    32.5038  -19.3485
            27  C1b C    33.7137  -18.6500
            28  C1b C    34.9234  -19.3485
            29  N1a N    36.1332  -18.6500 #+
            30  O6a O    28.8745  -17.2533
            31  N1a N    30.0843  -20.7453 #+
BOND        32
            1     5   1 1
            2     1   2 2
            3     2   3 1
            4     3   4 2
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9   5 1
            10    4   6 1
            11    7  10 1
            12    9  11 1
            13   10  12 1
            14   11  13 1
            15   13  14 1
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   12  19 1
            22   14  20 1
            23   14  21 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   23  30 2
            32   24  31 1 #Down
///
ENTRY       D07504                      Drug
NAME        Bendazol (INN);
            Dibazol (TN)
FORMULA     C14H12N2
EXACT_MASS  208.1
MOL_WEIGHT  208.2585
EFFICACY    Vasodilator
DBLINKS     CAS: 621-72-7
            PubChem: 51091829
            LigandBox: D07504
            NIKKAJI: J6.834I
ATOM        16
            1   C8x C    16.3100  -18.1300
            2   C8x C    16.3100  -19.5300
            3   C8x C    17.5224  -20.2300
            4   C8y C    18.7349  -19.5300
            5   C8y C    18.7349  -18.1300
            6   C8x C    17.5224  -17.4300
            7   N5x N    20.0664  -19.9626
            8   C8y C    20.8893  -18.8300
            9   N4x N    20.0664  -17.6974
            10  C1b C    22.2600  -18.8300
            11  C8y C    22.9600  -20.0424
            12  C8x C    22.2696  -21.2379
            13  C8x C    22.9695  -22.4504
            14  C8x C    24.3695  -22.4506
            15  C8x C    25.0599  -21.2551
            16  C8x C    24.3600  -20.0426
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
///
ENTRY       D07505            Mixture   Drug
NAME        Latanoprost and timolol maleate;
            Xalacom (TN)
COMPONENT   Latanoprost [DR:D00356], Timolol maleate [DR:D00603]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03031  Combination of prostaglandin derivative and beta blocker
REMARK      Therapeutic category: 1319
            ATC code: S01ED51
            Product: D07505<JP>
EFFICACY    Antiglaucoma
INTERACTION  
DBLINKS     PubChem: 124490298
///
ENTRY       D07506                      Drug
NAME        Benexate (INN)
FORMULA     C23H27N3O4
EXACT_MASS  409.2002
MOL_WEIGHT  409.4782
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Chemical structure group: DG01877
            Product (DG01877): D02452<JP>
EFFICACY    Anti-ulcerative
COMMENT     Treatment of gastric ulcera
INTERACTION  
DBLINKS     CAS: 78718-52-2
            PubChem: 51091830
            ChEBI: 177854
            LigandBox: D07506
            NIKKAJI: J444.097H
ATOM        30
            1   C8x C    16.9400   -4.4800
            2   C8x C    16.9400   -5.8800
            3   C8x C    15.6800   -6.5800
            4   C8x C    14.4900   -5.8800
            5   C8y C    14.4900   -4.4800
            6   C8x C    15.6800   -3.7800
            7   C1b C    13.2300   -3.7800
            8   O7a O    12.0400   -4.4800
            9   C7a C    10.8500   -3.7800
            10  C8y C     9.5900   -4.4800
            11  C8y C     9.5900   -5.8800
            12  C8x C     8.4000   -6.5800
            13  C8x C     7.2100   -5.8800
            14  C8x C     7.2100   -4.4800
            15  C8x C     8.4000   -3.7800
            16  O7a O    10.8500   -6.5800
            17  C7a C    10.8500   -7.9800
            18  O6a O    12.0400   -8.6800
            19  C1y C     9.5900   -8.7500
            20  C1x C     9.5900  -10.0800
            21  C1x C     8.4000  -10.7800
            22  C1y C     7.2100  -10.0800
            23  C1x C     7.2100   -8.7500
            24  C1x C     8.4000   -8.0500
            25  C1b C     5.9500  -10.7800
            26  N1b N     4.7600  -10.1500
            27  C2c C     3.5700  -10.7800
            28  N1a N     2.3800  -10.1500
            29  N2a N     3.5700  -12.1800
            30  O6a O    10.8500   -2.3800
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1 #Down
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32    9  30 2
///
ENTRY       D07507            Mixture   Drug
NAME        Zidovudine and lamivudine;
            Combivir (TN);
            Lamivudine zidovudine (TN)
COMPONENT   Zidovudine [DR:D00413], Lamivudine [DR:D00353]
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR01
            Product: D07507<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 51091831
///
ENTRY       D07508                      Drug
NAME        Benfluorex hydrochloride;
            Mediator (TN)
FORMULA     C19H20F3NO2. HCl
EXACT_MASS  387.1213
MOL_WEIGHT  387.8238
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
            Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A10BX06
            Chemical structure group: DG00121
EFFICACY    Antihyperlipidemic
INTERACTION  
DBLINKS     CAS: 23642-66-2
            PubChem: 51091832
            LigandBox: D07508
            NIKKAJI: J245.448C
ATOM        26
            1   C8x C    26.1800  -16.1700
            2   C8x C    26.1800  -17.5700
            3   C8x C    24.9900  -18.2700
            4   C8x C    23.7300  -17.5700
            5   C8y C    23.7300  -16.1700
            6   C8x C    24.9900  -15.4700
            7   C7a C    22.5400  -15.4700
            8   O7a O    21.2800  -16.1700
            9   C1b C    20.0900  -15.4700
            10  C1b C    18.9000  -16.1700
            11  N1b N    17.6400  -15.4700
            12  C1c C    16.4500  -16.1700
            13  C1b C    15.2600  -15.4700
            14  C8y C    14.0700  -16.1700
            15  C8x C    14.0700  -17.5700
            16  C8x C    12.8100  -18.2700
            17  C8x C    11.6200  -17.5700
            18  C8y C    11.6200  -16.1700
            19  C8x C    12.8100  -15.4700
            20  C1d C    10.4300  -15.4700
            21  X   F     9.1700  -14.7700
            22  C1a C    16.4500  -17.5700
            23  O6a O    22.5400  -14.0700
            24  X   F    11.1300  -14.2800
            25  X   F     9.7300  -16.6600
            26  X   Cl   28.1400  -16.5900
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   12  22 1
            24    7  23 2
            25   20  24 1
            26   20  25 1
///
ENTRY       D07509                      Drug
NAME        Benidipine (INN)
FORMULA     C28H31N3O6
EXACT_MASS  505.2213
MOL_WEIGHT  505.5622
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C08CA15
            Chemical structure group: DG00327
            Product (DG00327): D02045<JP>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 105979-17-7
            PubChem: 51091833
            LigandBox: D07509
            NIKKAJI: J277.858K
ATOM        37
            1   C2y C    19.3900  -14.4900
            2   C2y C    19.3900  -15.8900
            3   C1y C    20.5800  -16.5900
            4   C2y C    21.7700  -15.8900
            5   C2y C    21.7700  -14.4900
            6   N1x N    20.5800  -13.7900
            7   C1a C    18.2000  -13.7900
            8   C1a C    22.9600  -13.7900
            9   C8y C    20.5800  -17.9200
            10  C8x C    19.3900  -18.6200
            11  C8x C    19.3900  -20.0200
            12  C8x C    20.5800  -20.7200
            13  C8y C    21.7700  -20.0200
            14  C8x C    21.7700  -18.6200
            15  N2b N    22.9600  -20.7200 #+
            16  O3a O    24.5000  -19.6700
            17  O3a O    22.9600  -22.1200 #-
            18  C7a C    22.9600  -16.5900
            19  O7a O    24.2200  -15.8900
            20  O6a O    22.9600  -17.9200
            21  C1y C    25.4100  -16.5900
            22  C1x C    25.4100  -17.9200
            23  C1x C    26.6000  -18.6200
            24  C1x C    27.7900  -17.9200
            25  N1y N    27.7900  -16.5900
            26  C1x C    26.6000  -15.8900
            27  C1b C    28.9800  -15.8900
            28  C8y C    30.2400  -16.5900
            29  C7a C    18.2000  -16.5900
            30  O7a O    16.9400  -15.8900
            31  O6a O    18.2000  -17.9200
            32  C1a C    15.7500  -16.5900
            33  C8x C    30.2400  -17.9200
            34  C8x C    31.4300  -18.6200
            35  C8x C    32.6200  -17.9200
            36  C8x C    32.6200  -16.5900
            37  C8x C    31.4300  -15.8900
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1 #Down
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   15  16 2
            18   15  17 1
            19    4  18 1
            20   18  19 1
            21   18  20 2
            22   21  19 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   25  27 1
            30   27  28 1
            31    2  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   28  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   28  37 1
///
ENTRY       D07510                      Drug
NAME        Adomiparin (USAN);
            Semuloparin (USAN);
            Heparin (BAN);
            Enoxaparin;
            Bemiparin;
            Parnaparin;
            Nadroparin;
            Heparin (TN)
FORMULA     (C26H40N2O36S5)n
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Same as: C00374
            ATC code: B01AB01 B01AB12 C05BA03 S01XA14
            Chemical structure group: DG00150
            Product (DG00150): D02112<JP/US> D04427<JP> D03674<JP/US> D04977<JP> D03353<JP/US>
EFFICACY    Anticoagulant, Antithrombin III activator, Platelet aggregation inhibitor
COMMENT     Low molecular weight heparin (LMWH)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     CAS: 9005-49-6
            PubChem: 96024437
            ChEBI: 28304
            NIKKAJI: J293.322E
ATOM        71
            1   C1y C    20.6500  -19.0400
            2   C1y C    21.7700  -19.6700
            3   C1y C    20.6500  -17.7100
            4   O2a O    19.0400  -19.9500
            5   C1y C    22.8900  -19.0400
            6   O2a O    21.7700  -21.0000
            7   O2x O    21.7700  -17.0800
            8   C1b C    19.4600  -17.0800
            9   C1y C    17.3600  -20.8600
            10  C1y C    22.8900  -17.7100
            11  N1b N    23.9400  -20.2300
            12  O1a O    18.3400  -17.7100
            13  C1y C    17.3600  -22.1900
            14  O2x O    16.2400  -20.2300
            15  O2a O    24.5000  -16.8000
            16  S4a S    25.9000  -20.2300
            17  C1y C    16.2400  -22.8900
            18  O2a O    18.9000  -23.8000
            19  C1y C    15.1200  -20.8600
            20  C1y C    26.1800  -15.8200
            21  O1d O    25.9000  -21.5600
            22  O1d O    25.9000  -18.9000
            23  O1d O    27.2300  -20.2300
            24  C1y C    15.1200  -22.1900
            25  O1a O    16.2400  -24.1500
            26  C6a C    14.0000  -20.2300
            27  C1y C    26.1800  -14.4900
            28  C1y C    27.3000  -16.5200
            29  O1a O    13.9300  -22.8900
            30  O6a O    12.8100  -20.8600
            31  O6a O    14.0000  -18.9000
            32  O2x O    27.3000  -13.8600
            33  C6a C    24.9900  -13.8600
            34  C1y C    28.4200  -15.8200
            35  O1a O    27.3000  -17.7800
            36  Z   *    11.1300  -22.8200
            37  C1y C    28.4200  -14.4900
            38  O6a O    23.8700  -14.4900
            39  O6a O    24.9900  -12.5300
            40  O2a O    30.8700  -17.2900
            41  O2a O    30.0300  -13.5800
            42  C1y C    31.7100  -12.6000
            43  C1y C    31.7100  -11.3400
            44  C1y C    32.8300  -13.3000
            45  O2x O    32.8300  -10.6400
            46  C1b C    30.5200  -10.6400
            47  C1y C    33.9500  -12.6000
            48  O1a O    32.8300  -14.6300
            49  C1x C    33.9500  -11.3400
            50  O2a O    29.2600  -10.6400
            51  N1b N    35.9800  -13.5800
            52  Z   *    36.4000   -9.9400
            53  S4a S    27.9300  -10.6400
            54  C5a C    35.9800  -14.9100
            55  O1d O    27.9300  -11.9700
            56  O1d O    27.9300   -9.3100
            57  O1d O    26.6000  -10.6400
            58  C1a C    37.1700  -15.5400
            59  O5a O    34.8600  -15.5400
            60  S4a S    18.9000  -25.2000
            61  O1d O    18.9000  -26.6000
            62  O1d O    20.3000  -25.2000
            63  O1d O    17.5000  -25.2000
            64  S4a S    21.7700  -22.4000
            65  O1d O    21.7700  -23.8000
            66  O1d O    23.1700  -22.4000
            67  O1d O    20.3700  -22.4000
            68  S4a S    30.8700  -18.6900
            69  O1d O    30.8700  -20.0900
            70  O1d O    32.2700  -18.6900
            71  O1d O    29.4700  -18.6900
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   20  15 1 #Down
            20   16  21 1
            21   16  22 2
            22   16  23 2
            23   17  24 1
            24   17  25 1 #Up
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1
            28   24  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1 #Down
            40   37  41 1 #Up
            41   42  41 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Up
            48   45  49 1
            49   46  50 1
            50   47  51 1 #Down
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 2
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59    7  10 1
            60   19  24 1
            61   34  37 1
            62   47  49 1
            63   18  60 1
            64   60  61 2
            65   60  62 2
            66   60  63 1
            67    6  64 1
            68   64  65 2
            69   64  66 2
            70   64  67 1
            71   40  68 1
            72   68  69 2
            73   68  70 2
            74   68  71 1
BRACKET     1    12.3900  -23.4500   12.3900  -22.1200
            1    35.0000   -9.9400   35.0000  -11.2700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71
  REPEAT    1 
///
ENTRY       D07511                      Drug
NAME        Benzatropine (INN);
            Benztropine
FORMULA     C21H25NO
EXACT_MASS  307.1936
MOL_WEIGHT  307.4293
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      Same as: C06846
            ATC code: N04AC01
            Chemical structure group: DG00859
            Product (DG00859): D00778<US>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 86-13-5
            PubChem: 51091834
            ChEBI: 3048
            PDB-CCD: CXQ
            LigandBox: D07511
            NIKKAJI: J232.148C J4.933F
ATOM        23
            1   C1x C    14.4215  -15.7645
            2   C1x C    14.7705  -14.6480
            3   C1y C    15.5381  -15.4854
            4   C1y C    15.8172  -14.3689
            5   N1y N    14.6309  -13.1826
            6   C1x C    17.2827  -15.4854
            7   C1x C    17.0035  -14.3689
            8   C1y C    18.2596  -15.9739
            9   O2a O    19.2366  -16.8113
            10  C1a C    13.9331  -12.0660
            11  C1c C    20.5625  -16.8113
            12  C8y C    21.2603  -17.9976
            13  C8y C    21.2603  -15.6948
            14  C8x C    22.6560  -15.6948
            15  C8x C    23.2840  -14.5084
            16  C8x C    22.6560  -13.3221
            17  C8x C    21.2603  -13.3221
            18  C8x C    20.5625  -14.5084
            19  C8x C    20.6323  -19.1839
            20  C8x C    21.3301  -20.3702
            21  C8x C    22.6560  -20.3702
            22  C8x C    23.2840  -19.1839
            23  C8x C    22.6560  -17.9976
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     4   5 1
            10    7   8 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   12  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   12  23 1
///
ENTRY       D07512                      Drug
NAME        Benproperine (INN);
            Cofrel (TN)
FORMULA     C21H27NO
EXACT_MASS  309.2093
MOL_WEIGHT  309.4452
REMARK      ATC code: R05DB02
            Chemical structure group: DG01081
EFFICACY    Antitussive
DBLINKS     CAS: 2156-27-6
            PubChem: 51091835
            ChEBI: 37560
            LigandBox: D07512
            NIKKAJI: J7.339C
ATOM        23
            1   C8x C    12.1800  -18.5500
            2   C8x C    12.1800  -19.9500
            3   C8x C    13.3924  -20.6500
            4   C8x C    14.6049  -19.9500
            5   C8y C    14.6049  -18.5500
            6   C8x C    13.3924  -17.8500
            7   C1b C    15.8360  -17.8390
            8   C8y C    17.0412  -18.5347
            9   C8x C    17.0416  -19.9496
            10  C8x C    18.2543  -20.6493
            11  C8x C    19.4665  -19.9489
            12  C8x C    19.4661  -18.5339
            13  C8y C    18.2534  -17.8343
            14  O2a O    18.2532  -16.4501
            15  C1b C    19.4656  -15.7501
            16  C1c C    20.6738  -16.4476
            17  N1y N    21.8673  -15.7584
            18  C1a C    20.6739  -17.8498
            19  C1x C    23.0556  -16.4445
            20  C1x C    24.2680  -15.7445
            21  C1x C    24.2680  -14.3445
            22  C1x C    23.0797  -13.6584
            23  C1x C    21.8672  -14.3584
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   17  23 1
///
ENTRY       D07513                      Drug
NAME        Benzetimide (INN);
            Spasmental [veterinary] (TN)
FORMULA     C23H26N2O2
EXACT_MASS  362.1994
MOL_WEIGHT  362.4647
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Chemical structure group: DG01301
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     See (+)-Benzetimide [DR:D03711]
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 119391-55-8
            PubChem: 51091836
            ChEBI: 188883
            LigandBox: D07513
ATOM        27
            1   C1z C    16.3100  -15.8200
            2   C1x C    16.3100  -17.1500
            3   C1x C    15.1900  -17.8500
            4   C5x C    14.0000  -17.1500
            5   N1x N    14.0000  -15.8200
            6   C5x C    15.1900  -15.1200
            7   O5x O    15.1900  -13.7900
            8   O5x O    12.8100  -17.8500
            9   C1y C    17.5000  -15.1200
            10  C1x C    17.5000  -13.7900
            11  C1x C    18.6900  -13.0900
            12  N1y N    19.8100  -13.7900
            13  C1x C    19.8100  -15.1200
            14  C1x C    18.6900  -15.8200
            15  C8y C    18.4800  -17.1500
            16  C1b C    21.0000  -13.0900
            17  C8y C    22.1900  -13.7900
            18  C8x C    23.3100  -13.0900
            19  C8x C    24.5000  -13.7900
            20  C8x C    24.5000  -15.1200
            21  C8x C    23.3800  -15.8200
            22  C8x C    22.1900  -15.1200
            23  C8x C    20.9300  -17.1500
            24  C8x C    20.9300  -18.5500
            25  C8x C    19.7400  -19.2500
            26  C8x C    18.4800  -18.5500
            27  C8x C    19.7400  -16.4500
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16    1  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  15 1
            29   15  27 2
            30   23  27 1
///
ENTRY       D07514                      Drug
NAME        Benzfetamine (INN);
            Benzphetamine
FORMULA     C17H21N
EXACT_MASS  239.1674
MOL_WEIGHT  239.3553
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Same as: C07538
            Chemical structure group: DG01755
            Product (DG01755): D07515<US>
EFFICACY    Appetite suppressant
COMMENT     Amfetamine [DR:D07445] analogus
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 156-08-1
            PubChem: 51091837
            ChEBI: 3044
            LigandBox: D07514
            NIKKAJI: J215.740C
ATOM        18
            1   C8x C    22.2047  -21.3588
            2   C8x C    22.2047  -22.7594
            3   C8x C    23.4177  -23.4597
            4   C8x C    24.6308  -22.7594
            5   C8y C    24.6308  -21.3588
            6   C8x C    23.4177  -20.6584
            7   C1b C    25.8688  -20.6584
            8   C1c C    27.0819  -21.3588
            9   N1c N    28.2948  -20.6584
            10  C1a C    27.0819  -22.7592
            11  C1a C    28.2948  -19.2577
            12  C1b C    29.5288  -21.3708
            13  C8y C    30.7234  -20.6807
            14  C8x C    31.9136  -21.3677
            15  C8x C    33.1276  -20.6668
            16  C8x C    33.1275  -19.2649
            17  C8x C    31.9374  -18.5780
            18  C8x C    30.7234  -19.2789
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
///
ENTRY       D07515                      Drug
NAME        Benzfetamine hydrochloride;
            Benzphetamine hydrochloride;
            Didrex (TN)
FORMULA     C17H21N. HCl
EXACT_MASS  275.1441
MOL_WEIGHT  275.8163
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Chemical structure group: DG01755
            Product (DG01755): D07515<US>
EFFICACY    Appetite suppressant
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 5411-22-3
            PubChem: 51091838
            LigandBox: D07515
            NIKKAJI: J402.607A
ATOM        19
            1   C8x C    18.6900  -18.2700
            2   C8x C    18.6900  -19.6700
            3   C8x C    19.9500  -20.3700
            4   C8x C    21.1400  -19.6700
            5   C8y C    21.1400  -18.2700
            6   C8x C    19.9500  -17.5700
            7   C1b C    22.4000  -17.5700
            8   C1c C    23.5900  -18.2700
            9   N1c N    24.7800  -17.5700
            10  C1a C    23.5900  -19.6700
            11  C1a C    24.7800  -16.1700
            12  C1b C    26.0400  -18.2700
            13  C8y C    27.2300  -17.6400
            14  C8x C    28.4200  -18.2700
            15  C8x C    29.6100  -17.5700
            16  C8x C    29.6100  -16.1700
            17  C8x C    28.4200  -15.5400
            18  C8x C    27.2300  -16.2400
            19  X   Cl   31.9200  -18.7600
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
///
ENTRY       D07516                      Drug
NAME        Benzydamine (INN);
            Apo-Benzydamine (TN)
FORMULA     C19H23N3O
EXACT_MASS  309.1841
MOL_WEIGHT  309.4054
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      ATC code: A01AD02 G02CC03 M01AX07 M02AA05 R02AX03
            Chemical structure group: DG00014
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Benzimidazole derivative
            non-steroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
            ALOX5 [HSA:240] [KO:K00461]
INTERACTION  
DBLINKS     CAS: 642-72-8
            PubChem: 51091839
            ChEBI: 94563
            LigandBox: D07516
            NIKKAJI: J7.060B
ATOM        23
            1   C8x C    20.5100  -19.4600
            2   C8x C    19.2500  -18.7600
            3   C8x C    19.2500  -17.3600
            4   C8x C    20.5100  -16.6600
            5   C8y C    21.7000  -18.7600
            6   C8y C    21.7000  -17.3600
            7   N4y N    23.0300  -16.8700
            8   N5x N    23.8700  -18.0600
            9   C8y C    23.0300  -19.1800
            10  C1b C    23.8700  -15.7500
            11  C8y C    25.2700  -15.7500
            12  C8x C    25.9700  -17.0100
            13  C8x C    27.3700  -17.0100
            14  C8x C    28.0700  -15.7500
            15  C8x C    27.3700  -14.5600
            16  C8x C    25.9700  -14.5600
            17  O2a O    23.0300  -20.5800
            18  C1b C    24.2200  -21.2800
            19  C1b C    25.4800  -20.5800
            20  C1b C    26.6000  -21.2800
            21  N1c N    27.8600  -20.5800
            22  C1a C    29.0500  -21.2800
            23  C1a C    27.8600  -19.1800
BOND        25
            1     5   1 1
            2     1   2 2
            3    10   7 1
            4     2   3 1
            5     3   4 2
            6     5   6 2
            7    10  11 1
            8     6   7 1
            9     7   8 1
            10    8   9 2
            11    9   5 1
            12    4   6 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  11 1
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
///
ENTRY       D07517                      Drug
NAME        Benzydamine salicylate;
            Fulgium (TN)
FORMULA     C19H23N3O. C7H6O3
EXACT_MASS  447.2158
MOL_WEIGHT  447.5262
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      ATC code: A01AD02 G02CC03 M01AX07 M02AA05 R02AX03
            Chemical structure group: DG00014
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Benzimidazole derivative
            non-steroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
            ALOX5 [HSA:240] [KO:K00461]
INTERACTION  
DBLINKS     CAS: 59831-61-7
            PubChem: 51091840
            LigandBox: D07517
            NIKKAJI: J300.642E
ATOM        33
            1   C8x C     7.1743   -8.7711
            2   C8x C     5.9174   -8.0728
            3   C8x C     5.9174   -6.6763
            4   C8x C     7.1743   -5.9781
            5   C8y C     8.3613   -8.0728
            6   C8y C     8.3613   -6.6763
            7   N4y N     9.6879   -6.1876
            8   N5x N    10.5258   -7.3746
            9   C8y C     9.6879   -8.4918
            10  C1b C    10.5258   -5.0704
            11  C8y C    11.9223   -5.0704
            12  C8x C    12.6205   -6.3272
            13  C8x C    14.0170   -6.3272
            14  C8x C    14.7153   -5.0704
            15  C8x C    14.0170   -3.8834
            16  C8x C    12.6205   -3.8834
            17  O2a O     9.6879   -9.8883
            18  C1b C    10.8749  -10.5865
            19  C1b C    12.1318   -9.8883
            20  C1b C    13.2490  -10.5865
            21  N1c N    14.5058   -9.8883
            22  C1a C    15.6928  -10.5865
            23  C1a C    14.5058   -8.4918
            24  C8x C    19.0400   -7.7700
            25  C8x C    19.0400   -9.1700
            26  C8x C    20.2300   -9.8700
            27  C8x C    21.4200   -9.1700
            28  C8y C    21.4200   -7.7700
            29  C8y C    20.2300   -7.0700
            30  C6a C    20.2300   -5.6700
            31  O6a O    19.0400   -4.9700
            32  O6a O    21.4200   -4.9700
            33  O1a O    22.6800   -7.0700
BOND        35
            1     5   1 1
            2     1   2 2
            3    10   7 1
            4     2   3 1
            5     3   4 2
            6     5   6 2
            7    10  11 1
            8     6   7 1
            9     7   8 1
            10    8   9 2
            11    9   5 1
            12    4   6 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  11 1
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   29  30 1
            33   30  31 2
            34   30  32 1
            35   28  33 1
///
ENTRY       D07518                      Drug
NAME        Benzyl hydroxybenzoate;
            Benzylparaben;
            Nisapulvol (TN)
FORMULA     C14H12O3
EXACT_MASS  228.0786
MOL_WEIGHT  228.2433
REMARK      Same as: C14393
EFFICACY    Antiseptic, Desinfectant
DBLINKS     CAS: 94-18-8
            PubChem: 51091841
            ChEBI: 34571
            LigandBox: D07518
            NIKKAJI: J61.591I
ATOM        17
            1   C8x C    16.1700  -21.5600
            2   C8x C    16.1700  -22.9600
            3   C8y C    17.3824  -23.6600
            4   C8x C    18.5949  -22.9600
            5   C8x C    18.5949  -21.5600
            6   C8y C    17.3824  -20.8600
            7   O1a O    17.3824  -25.0598
            8   C7a C    17.3824  -19.4602
            9   O7a O    16.1532  -18.7503
            10  O6a O    18.5780  -18.7698
            11  C1b C    14.9492  -19.4454
            12  C8y C    13.7663  -18.7623
            13  C8x C    13.7663  -17.3602
            14  C8x C    12.5539  -16.6601
            15  C8x C    11.3414  -17.3601
            16  C8x C    11.3414  -18.7622
            17  C8x C    12.5538  -19.4622
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
///
ENTRY       D07519                      Drug
NAME        Benzylthiouracil;
            Basdene (TN)
FORMULA     C11H10N2OS
EXACT_MASS  218.0514
MOL_WEIGHT  218.2749
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      ATC code: H03BA03
EFFICACY    Antithyroid, Thyroid hormone synthesis inhibitor
TARGET      TPO [HSA:7173] [KO:K00431]
INTERACTION  
DBLINKS     CAS: 33086-27-0
            PubChem: 51091842
            LigandBox: D07519
            NIKKAJI: J322.115F
ATOM        15
            1   C5x C    28.0700  -17.3600
            2   C1z C    27.3700  -18.5500
            3   C2y C    28.0000  -19.8100
            4   N2x N    29.4000  -19.8100
            5   C2x C    30.1700  -18.6200
            6   N2x N    29.4700  -17.3600
            7   O5x O    27.3700  -16.1000
            8   C1b C    26.1800  -17.8500
            9   C1y C    24.9900  -18.5500
            10  C2x C    23.8000  -17.8500
            11  C2x C    22.5400  -18.5500
            12  C2x C    22.5400  -19.9500
            13  C2x C    23.8000  -20.6500
            14  C1x C    24.9900  -19.9500
            15  S2x S    26.6700  -19.8100
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     8   2 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 1
            16   15   3 1
            17    2  15 1
///
ENTRY       D07520                      Drug
NAME        Bepridil (INN);
            Bepadin (TN)
FORMULA     C24H34N2O
EXACT_MASS  366.2671
MOL_WEIGHT  366.5396
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C06847
            ATC code: C08EA02
            Chemical structure group: DG00333
            Product (DG00333): D00631<JP>
EFFICACY    Antiarrhythmic, Vasodilator (coronary), Calcium channel blocker, Sodium channel blocker, Potassium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
            KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNA5 [HSA:3741] [KO:K04878]
            KCND3 [HSA:3752] [KO:K04893]
            KCNJ3 [HSA:3760] [KO:K04997]
            KCNJ5 [HSA:3762] [KO:K04999]
            KCNJ8 [HSA:3764] [KO:K05001]
            KCNJ11 [HSA:3767] [KO:K05004]
            KCNJ12 [HSA:3768] [KO:K05005]
            ATP1A [HSA:476 477 478 480] [KO:K01539]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 64706-54-3
            PubChem: 51091843
            ChEBI: 3061
            LigandBox: D07520
            NIKKAJI: J19.767J
ATOM        27
            1   N1c N    20.2300  -19.0400
            2   C1b C    21.4200  -19.7400
            3   C1b C    19.0400  -19.7400
            4   C1c C    22.6800  -19.0400
            5   C8y C    17.8500  -19.0400
            6   N1y N    23.8700  -19.7400
            7   C1b C    22.6800  -17.6400
            8   C8x C    16.5900  -19.7400
            9   C8x C    17.8500  -17.6400
            10  C1x C    24.9900  -18.9000
            11  C1x C    24.2900  -21.0700
            12  O2a O    23.8700  -16.9400
            13  C8x C    15.4000  -19.0400
            14  C8x C    16.5900  -16.9400
            15  C1x C    26.1800  -19.7400
            16  C1x C    25.6900  -21.0700
            17  C1b C    25.0600  -17.6400
            18  C8x C    15.4000  -17.6400
            19  C1c C    26.3200  -16.9400
            20  C1a C    27.5100  -17.6400
            21  C1a C    26.3200  -15.5400
            22  C8y C    20.2300  -17.6400
            23  C8x C    21.4200  -16.9400
            24  C8x C    21.4200  -15.5400
            25  C8x C    20.2300  -14.8400
            26  C8x C    19.0400  -15.5400
            27  C8x C    19.0400  -16.9400
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   14  18 1
            22   15  16 1
            23    1  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
///
ENTRY       D07521                      Drug
NAME        Bergaptene (DCF);
            Bergapten;
            Pentaderm (TN)
FORMULA     C12H8O4
EXACT_MASS  216.0423
MOL_WEIGHT  216.1895
REMARK      Same as: C01557
            ATC code: D05BA03
EFFICACY    Pigmentation agent
COMMENT     Psoralen derivative
            Melanization
DBLINKS     CAS: 484-20-8
            PubChem: 51091844
            ChEBI: 18293
            LigandBox: D07521
            NIKKAJI: J12.563F
ATOM        16
            1   C8y C    13.0200  -25.6200
            2   C8x C    13.0200  -27.0200
            3   C8x C    14.2324  -27.7200
            4   C8y C    15.4449  -27.0200
            5   C8y C    15.4449  -25.6200
            6   O7x O    14.2324  -24.9200
            7   C8y C    16.6573  -27.7200
            8   C8y C    17.8697  -27.0200
            9   C8y C    17.8697  -25.6200
            10  C8x C    16.6573  -24.9200
            11  C8x C    19.2012  -27.4526
            12  C8x C    20.0241  -26.3200
            13  O2x O    19.2012  -25.1874
            14  O2a O    16.6573  -29.1200
            15  C1a C    15.4469  -29.8188
            16  O6a O    11.8076  -24.9200
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    7  14 1
            17   14  15 1
            18    1  16 2
///
ENTRY       D07522                      Drug
NAME        Betahistine (INN);
            Vestibo (TN)
FORMULA     C8H12N2
EXACT_MASS  136.1
MOL_WEIGHT  136.1943
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01556  Histamine receptor H3 antagonist
REMARK      ATC code: N07CA01
            Chemical structure group: DG01004
            Product (DG01004): D01592<JP>
EFFICACY    Antivertigo, Vasodilator, Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
            HRH3 [HSA:11255] [KO:K04151]
INTERACTION  
DBLINKS     CAS: 5638-76-6
            PubChem: 51091845
            ChEBI: 35677
            LigandBox: D07522
            NIKKAJI: J8.042J
ATOM        10
            1   C8x C    27.7900  -18.6200
            2   C8x C    27.7900  -17.2200
            3   N5x N    26.5300  -16.5200
            4   C8y C    25.3400  -17.2200
            5   C8x C    25.3400  -18.6200
            6   C8x C    26.5300  -19.3200
            7   C1b C    24.1500  -16.5200
            8   C1b C    22.8900  -17.2200
            9   N1b N    21.7000  -16.5200
            10  C1a C    20.5100  -17.2200
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
///
ENTRY       D07523                      Drug
NAME        Betaine (JAN);
            Cystadane (TN)
FORMULA     C5H11NO2
EXACT_MASS  117.079
MOL_WEIGHT  117.1463
REMARK      Same as: C00719
            Therapeutic category: 3999
            ATC code: A16AA06
            Chemical structure group: DG00145
            Product (DG00145): D07523<JP/US>
EFFICACY    Antihomocystinuria
  DISEASE   Homocystinuria [DS:H00183]
INTERACTION  
DBLINKS     CAS: 107-43-7
            PubChem: 51091846
            ChEBI: 17750
            PDB-CCD: BET
            LigandBox: D07523
            NIKKAJI: J5.058J
ATOM        8
            1   N1d N    22.9600  -17.9200 #+
            2   C1b C    24.1500  -18.6200
            3   C1a C    21.7700  -18.6200
            4   C1a C    22.9600  -16.5200
            5   C6a C    25.4100  -17.9200
            6   O6a O    25.4100  -16.5200
            7   O6a O    26.6000  -18.6200 #-
            8   C1a C    22.9600  -19.3200
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1
///
ENTRY       D07524                      Drug
NAME        Betaine aspartate;
            Somathl (TN)
FORMULA     C4H6NO4. C5H12NO2
EXACT_MASS  250.1165
MOL_WEIGHT  250.249
REMARK      ATC code: A16AA06
            Chemical structure group: DG00145
            Product (DG00145): D07523<JP/US>
EFFICACY    Choleretic, Hepatoprotectant
DBLINKS     CAS: 52921-08-1
            PubChem: 51091847
            LigandBox: D07524
            NIKKAJI: J244.391K
ATOM        17
            1   N1d N    17.4437  -18.0747 #+
            2   C1b C    18.6347  -18.7753
            3   C1a C    16.2527  -18.7753
            4   C1a C    17.4437  -16.6736
            5   C6a C    19.8957  -18.0747
            6   O6a O    19.8957  -16.6736
            7   O6a O    21.0867  -18.7753
            8   C1a C    17.4437  -19.4759
            9   O6a O    25.9907  -18.2849 #-
            10  C6a C    27.2041  -17.5843
            11  C1c C    28.4176  -18.2849
            12  C1b C    29.6310  -17.5843
            13  C6a C    30.8444  -18.2849
            14  O6a O    32.0579  -17.5843
            15  O6a O    27.2041  -16.1834
            16  O6a O    30.8444  -19.6860
            17  N1a N    28.4176  -19.6859
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   10  15 2
            14   13  16 2
            15   11  17 1 #Down
///
ENTRY       D07525                      Drug
NAME        Betaine citrate;
            Betaina Manzoni (TN)
FORMULA     C6H8O7. C5H12NO2
EXACT_MASS  310.1138
MOL_WEIGHT  310.2778
REMARK      ATC code: A16AA06
            Chemical structure group: DG00145
            Product (DG00145): D07523<JP/US>
EFFICACY    Choleretic, Hepatoprotectant
DBLINKS     CAS: 17671-50-0
            PubChem: 51091848
            LigandBox: D07525
            NIKKAJI: J290.359H
ATOM        21
            1   N1d N    14.9203   -7.4316 #+
            2   C1b C    16.1110   -8.1321
            3   C1a C    13.7295   -8.1321
            4   C1a C    14.9203   -6.0307
            5   C6a C    17.3719   -7.4316
            6   O6a O    17.3719   -6.0307
            7   O6a O    18.5626   -8.1321
            8   C1a C    14.9203   -8.8325
            9   C1d C    24.7800   -7.3500
            10  C1b C    23.5900   -8.0500
            11  C1b C    25.9700   -8.0500
            12  C6a C    25.4800   -6.1600
            13  O1a O    24.0800   -6.1600
            14  C6a C    22.4000   -7.4200
            15  C6a C    25.9700   -9.4500
            16  O6a O    24.7800   -4.9700
            17  O6a O    26.8800   -6.1600
            18  O6a O    21.1400   -8.1200
            19  O6a O    22.4000   -6.0200
            20  O6a O    27.2300  -10.1500
            21  O6a O    24.7800  -10.1500
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 2
            16   14  18 1
            17   14  19 2
            18   15  20 1
            19   15  21 2
///
ENTRY       D07526                      Drug
NAME        Betaxolol (INN);
            Betaxolol (TN)
FORMULA     C18H29NO3
EXACT_MASS  307.2147
MOL_WEIGHT  307.4278
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C06849
            ATC code: C07AB05 S01ED02
            Chemical structure group: DG00315
            Product (DG00315): D00598<JP/US>
EFFICACY    Antiglaucoma, Antihypertensive, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 63659-18-7
            PubChem: 51091849
            ChEBI: 3082
            LigandBox: D07526
            NIKKAJI: J19.271F
ATOM        22
            1   O2a O    20.5100  -14.6300
            2   C1b C    21.7000  -13.9300
            3   C1c C    22.9600  -14.6300
            4   C1b C    24.1500  -13.9300
            5   O1a O    22.9600  -16.0300
            6   N1b N    25.3400  -14.6300
            7   C1c C    26.6000  -13.9300
            8   C1a C    27.7900  -14.6300
            9   C1a C    26.6000  -12.5300
            10  C8y C    20.5100  -16.0300
            11  C8x C    19.3200  -16.7300
            12  C8x C    19.3200  -18.1300
            13  C8y C    20.5100  -18.8300
            14  C8x C    21.7000  -18.1300
            15  C8x C    21.7000  -16.7300
            16  C1b C    20.5100  -20.2300
            17  C1b C    19.3200  -21.0000
            18  O2a O    18.1300  -20.3000
            19  C1b C    16.9400  -21.0000
            20  C1y C    15.6800  -20.3700
            21  C1x C    14.2800  -20.3700
            22  C1x C    14.9800  -19.1800
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   21  20 1
            22   22  21 1
            23   22  20 1
///
ENTRY       D07527                      Drug
NAME        Biclotymol (INN);
            Hexaspray (TN)
FORMULA     C21H26Cl2O2
EXACT_MASS  380.131
MOL_WEIGHT  381.3359
EFFICACY    Antiseptic, Desinfectant
DBLINKS     CAS: 15686-33-6
            PubChem: 51091850
            ChEBI: 177790
            LigandBox: D07527
            NIKKAJI: J8.990G
ATOM        25
            1   C8y C    13.0900  -18.4100
            2   C8x C    13.0900  -19.8100
            3   C8y C    14.3024  -20.5100
            4   C8y C    15.5149  -19.8100
            5   C8y C    15.5149  -18.4100
            6   C8y C    14.3024  -17.7100
            7   C1b C    17.5860  -17.3490
            8   C8y C    19.7012  -18.3947
            9   C8y C    19.7016  -19.8096
            10  C8y C    20.9142  -20.5093
            11  C8x C    22.1265  -19.8089
            12  C8y C    22.1260  -18.3939
            13  C8y C    20.9134  -17.6943
            14  C1a C    14.3024  -16.3102
            15  X   Cl   11.8776  -17.7100
            16  C1a C    20.9132  -16.3101
            17  X   Cl   23.3268  -17.7003
            18  C1c C    14.3024  -21.9098
            19  C1a C    13.0732  -22.6197
            20  C1a C    15.4980  -22.6002
            21  O1a O    16.7460  -20.5210
            22  O1a O    18.4658  -20.5240
            23  C1c C    20.9146  -21.9099
            24  C1a C    22.1388  -22.6163
            25  C1a C    19.7139  -22.6037
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    1  15 1
            17   13  16 1
            18   12  17 1
            19    3  18 1
            20   18  19 1
            21   18  20 1
            22    4  21 1
            23    9  22 1
            24   10  23 1
            25   23  24 1
            26   23  25 1
///
ENTRY       D07528                      Drug
NAME        Bifemelane (INN)
FORMULA     C18H23NO
EXACT_MASS  269.178
MOL_WEIGHT  269.3813
REMARK      ATC code: N06AX08
            Chemical structure group: DG00955
EFFICACY    Antidepressant, Nootropic
INTERACTION  
DBLINKS     CAS: 90293-01-9
            PubChem: 51091851
            LigandBox: D07528
            NIKKAJI: J22.043D
ATOM        20
            1   C8x C    17.5000  -18.2700
            2   C8x C    17.5000  -19.6700
            3   C8x C    18.7600  -20.4400
            4   C8x C    19.9500  -19.6700
            5   C8y C    19.9500  -18.2700
            6   C8x C    18.7600  -17.5700
            7   C8x C    22.4000  -19.6700
            8   C8y C    22.4000  -18.2700
            9   C1b C    21.2100  -17.5700
            10  C8x C    23.5900  -20.4400
            11  C8x C    24.8500  -19.6700
            12  C8x C    24.8500  -18.2700
            13  C8y C    23.5900  -17.5700
            14  O2a O    23.5900  -16.1700
            15  C1b C    24.8500  -15.4700
            16  C1b C    26.0400  -16.1700
            17  C1b C    27.2300  -15.4700
            18  C1b C    28.4200  -16.1700
            19  N1b N    29.6100  -15.4700
            20  C1a C    30.8000  -16.1700
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
///
ENTRY       D07529                      Drug
NAME        Binifibrate (INN);
            Biniwas (TN)
FORMULA     C25H23ClN2O7
EXACT_MASS  498.1194
MOL_WEIGHT  498.9123
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 69047-39-8
            PubChem: 51091852
            LigandBox: D07529
            NIKKAJI: J18.642B
ATOM        35
            1   C8x C    34.7900  -18.6900
            2   C8x C    34.7900  -20.0900
            3   C8x C    33.6000  -20.7900
            4   C8y C    32.4100  -20.0900
            5   C8x C    32.4100  -18.6900
            6   N5x N    33.6000  -17.9900
            7   C7a C    31.1500  -20.7900
            8   O7a O    29.9600  -20.0900
            9   C1b C    28.7700  -20.7900
            10  C1c C    27.5100  -20.0900
            11  O7a O    26.3200  -20.7900
            12  C7a C    25.1300  -20.0900
            13  C1d C    23.9400  -20.7900
            14  O2a O    22.6800  -20.0900
            15  C8y C    21.4900  -20.7900
            16  C8x C    21.4900  -22.1900
            17  C8x C    20.3000  -22.8900
            18  C8y C    19.1100  -22.1900
            19  C8x C    19.1100  -20.7900
            20  C8x C    20.3000  -20.0900
            21  O6a O    31.1500  -22.1900
            22  C1a C    24.6400  -21.9800
            23  C1a C    23.1700  -22.0500
            24  O6a O    25.1300  -18.6900
            25  C1b C    27.5100  -18.6900
            26  O7a O    28.7700  -17.9900
            27  C7a C    28.7700  -16.5900
            28  O6a O    27.5800  -15.8900
            29  C8y C    29.9600  -15.8900
            30  C8x C    29.9600  -14.4900
            31  N5x N    31.1500  -13.7900
            32  C8x C    32.4100  -14.4900
            33  C8x C    32.4100  -15.8900
            34  C8x C    31.1500  -16.5900
            35  X   Cl   17.8500  -22.8900
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    7  21 2
            23   13  22 1
            24   13  23 1
            25   12  24 2
            26   10  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   27  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   29  34 1
            37   18  35 1
///
ENTRY       D07530                      Drug
NAME        Bioallethrin (BAN);
            Duocide [veterinary] (TN)
FORMULA     C19H26O3
EXACT_MASS  302.1882
MOL_WEIGHT  302.4079
REMARK      Same as: C14337
            ATC code: P03AC02
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 584-79-2
            PubChem: 51091853
            ChEBI: 34572
            LigandBox: D07530
            NIKKAJI: J445F
ATOM        22
            1   C1y C    22.1200  -19.3900
            2   C1y C    20.7200  -19.3900
            3   C1z C    21.4200  -18.1300
            4   C7a C    23.3800  -18.6900
            5   C2b C    19.5300  -18.6900
            6   C1a C    20.7200  -16.9400
            7   C1a C    22.1200  -16.9400
            8   O7a O    24.5700  -19.3900
            9   O6a O    23.3800  -17.2900
            10  C2c C    18.3400  -19.3900
            11  C1y C    25.7600  -18.6900
            12  C1a C    17.1500  -18.6900
            13  C1a C    18.3400  -20.7900
            14  C2y C    27.1600  -18.6900
            15  C1x C    25.3400  -17.3600
            16  C2y C    27.6500  -17.3600
            17  C1a C    28.0000  -19.8100
            18  C5x C    26.4600  -16.5200
            19  C1b C    28.8400  -16.6600
            20  O5x O    26.4600  -15.1200
            21  C2b C    30.0300  -17.3600
            22  C2a C    31.2200  -16.6600
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   11   8 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 2
            22    2   3 1
            23   16  18 1
///
ENTRY       D07531                      Drug
NAME        Bisoxatin (INN)
FORMULA     C20H15NO4
EXACT_MASS  333.1001
MOL_WEIGHT  333.3374
REMARK      ATC code: A06AB09
            Chemical structure group: DG00073
EFFICACY    Laxative
DBLINKS     CAS: 17692-24-9
            PubChem: 51091854
            LigandBox: D07531
            NIKKAJI: J10.148F
ATOM        25
            1   C8x C    17.9200  -20.5800
            2   C8x C    17.9200  -21.9800
            3   C8x C    19.1100  -22.6800
            4   C8x C    19.1100  -19.8800
            5   C8y C    20.3700  -20.5800
            6   C8y C    20.3700  -21.9800
            7   N1x N    21.5600  -22.6800
            8   C5x C    22.7500  -21.9800
            9   C1z C    22.7500  -20.5800
            10  O2x O    21.5600  -19.8800
            11  C8y C    24.1500  -20.5800
            12  O5x O    24.0100  -22.6800
            13  C8y C    22.7500  -19.1800
            14  C8x C    23.9400  -18.4800
            15  C8x C    23.9400  -17.0800
            16  C8y C    22.7500  -16.3800
            17  C8x C    21.5600  -17.0800
            18  C8x C    21.5600  -18.4800
            19  C8x C    24.9200  -21.7700
            20  C8x C    26.3200  -21.7700
            21  C8y C    26.9500  -20.5800
            22  C8x C    26.2500  -19.3200
            23  C8x C    24.8500  -19.3200
            24  O1a O    22.7500  -14.9800
            25  O1a O    28.3499  -20.5659
BOND        28
            1     6   7 1
            2     7   8 1
            3     8   9 1
            4     9  10 1
            5    10   5 1
            6     1   2 2
            7     9  11 1
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11    4   1 1
            12    5   6 1
            13    8  12 2
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   11  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   11  23 1
            27   16  24 1
            28   21  25 1
///
ENTRY       D07532                      Drug
NAME        Bisulepin
FORMULA     C17H21NS2
EXACT_MASS  303.1115
MOL_WEIGHT  303.4853
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 5802-61-9
            PubChem: 51091855
            ChEBI: 135277
            LigandBox: D07532
            NIKKAJI: J21.372A
ATOM        20
            1   C8y C    29.2546  -17.3124
            2   C1y C    30.5203  -16.7236
            3   C8y C    31.7778  -17.3402
            4   C8y C    32.0759  -18.6981
            5   C8y C    28.9312  -18.6838
            6   S2x S    31.2000  -19.7935
            7   C1x C    29.7986  -19.7831
            8   S2x S    33.4594  -18.8342
            9   C8x C    34.0164  -17.5605
            10  C8x C    32.9771  -16.6372
            11  C8x C    28.2353  -16.3528
            12  C8x C    26.8946  -16.7557
            13  C8x C    26.5711  -18.1270
            14  C8x C    27.5904  -19.0867
            15  C1b C    30.5346  -15.3301
            16  C1b C    31.7430  -14.6487
            17  C1b C    32.9156  -15.3417
            18  N1c N    34.1281  -14.6579
            19  C1a C    35.3441  -15.3769
            20  C1a C    34.1421  -13.2301
BOND        22
            1     3   4 2
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    1  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    5  14 2
            17    2  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       D07533                      Drug
NAME        Bisulepin hydrochloride;
            Dithiaden (TN)
FORMULA     C17H21NS2. HCl
EXACT_MASS  339.0882
MOL_WEIGHT  339.9463
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 1154-12-7
            PubChem: 51091856
            LigandBox: D07533
ATOM        21
            1   X   Cl   34.4481  -18.9744
            2   C8y C    24.6400  -19.1800
            3   C1y C    25.9000  -18.5500
            4   C8y C    27.1600  -19.1800
            5   C8y C    27.4400  -20.5800
            6   C8y C    24.2900  -20.5100
            7   S2x S    26.6000  -21.6300
            8   C1x C    25.1300  -21.6300
            9   S2x S    28.8400  -20.7200
            10  C8x C    29.4000  -19.3900
            11  C8x C    28.3500  -18.4800
            12  C8x C    23.5900  -18.2000
            13  C8x C    22.2600  -18.6200
            14  C8x C    21.9100  -19.9500
            15  C8x C    22.9600  -20.9300
            16  C1b C    25.9000  -17.1500
            17  C1b C    27.0900  -16.5200
            18  C1b C    28.2800  -17.2200
            19  N1c N    29.4700  -16.5200
            20  C1a C    30.7300  -17.2200
            21  C1a C    29.5400  -15.0500
BOND        22
            1     4   5 2
            2     2   6 1
            3     5   7 1
            4     3   4 1
            5     6   8 1
            6     2   3 1
            7     7   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 2
            11    4  11 1
            12    2  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    6  15 2
            17    3  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D07534                      Drug
NAME        Bitolterol (INN)
FORMULA     C28H31NO5
EXACT_MASS  461.2202
MOL_WEIGHT  461.5494
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      Same as: C06853
            ATC code: R03AC17
            Chemical structure group: DG01056
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 30392-40-6
            PubChem: 51091857
            ChEBI: 3133
            LigandBox: D07534
            NIKKAJI: J20.258D
ATOM        34
            1   C8y C    25.9700  -17.5700
            2   C1c C    27.1600  -18.2700
            3   C1b C    28.4200  -17.5700
            4   N1b N    29.6100  -18.2700
            5   C1d C    30.8000  -17.5700
            6   C8x C    25.9700  -16.1700
            7   C8x C    24.7800  -15.4700
            8   C8y C    23.5200  -16.1700
            9   C8y C    23.5200  -17.5700
            10  C8x C    24.7800  -18.2700
            11  O1a O    27.1600  -19.6700
            12  C1a C    32.0600  -16.8700
            13  O7a O    22.3300  -15.4700
            14  O7a O    22.3300  -18.2700
            15  C7a C    21.1400  -16.1700
            16  C8y C    19.9500  -15.4700
            17  C8x C    19.9500  -14.0700
            18  C8x C    18.6900  -13.3700
            19  C8y C    17.5000  -14.0700
            20  C8x C    17.5000  -15.4700
            21  C8x C    18.6900  -16.1700
            22  C1a C    16.3100  -13.3700
            23  O6a O    21.1400  -17.5700
            24  C7a C    22.3300  -19.6700
            25  C8y C    21.1400  -20.3700
            26  O6a O    23.5200  -20.3700
            27  C8x C    19.9500  -19.6700
            28  C8x C    18.6900  -20.3700
            29  C8y C    18.6900  -21.7700
            30  C8x C    19.8800  -22.4700
            31  C8x C    21.1400  -21.7700
            32  C1a C    17.5000  -22.4700
            33  C1a C    30.1000  -16.3800
            34  C1a C    31.5700  -18.7600
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    2  11 1
            12    5  12 1
            13    8  13 1
            14    9  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   15  23 2
            25   14  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   25  31 1
            34   29  32 1
            35    5  33 1
            36    5  34 1
///
ENTRY       D07535                      Drug
NAME        Bleomycin (INN);
            BLM;
            Bleomycin Hexal (TN)
FORMULA     C50H71N16O21S2R
SOURCE      Streptomyces verticillus [TAX:29309]
REMARK      Same as: C15773
            ATC code: L01DC01
            Chemical structure group: DG00705
            Product (DG00705): D02177<JP/US> D03229<JP>
EFFICACY    Antibiotic, Antineoplastic
COMMENT     Mixture of Bleomycin acid, Bleomycin A, and B
            Bleomycin acid (CAS 37364-66-2) (R = -OH)
            Bleomycin A [CPD:C15774]
            Bleomycin B [CPD:C15775]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 11056-06-7
            PubChem: 51091858
            ChEBI: 3139
            NIKKAJI: J2.278K J578.815C
ATOM        90
            1   C1c C    21.4231  -13.2007
            2   C5a C    22.6164  -12.4988
            3   N1b N    23.8096  -13.2007
            4   C1c C    21.4231  -14.6046
            5   O1a O    20.2299  -15.2363
            6   C1a C    22.6164  -15.2363
            7   O5a O    22.6164  -11.0950
            8   C1b C    25.0028  -12.4988
            9   C1c C    13.2108  -15.7978
            10  C5a C    14.3339  -15.1661
            11  N1b N    15.4569  -15.7978
            12  O5a O    14.3339  -13.7623
            13  C1c C    16.6502  -15.1661
            14  C1c C    16.6502  -13.2007
            15  C1c C    17.8434  -12.4988
            16  O1a O    15.4569  -12.4988
            17  C5a C    19.0366  -13.2007
            18  N1b N    20.2299  -12.4988
            19  O5a O    19.0366  -14.6046
            20  C1a C    17.8434  -11.0950
            21  C1a C    17.8434  -15.7978
            22  N5x N     8.3677  -11.6566
            23  C8y C     8.3677  -13.0604
            24  C8y C     9.5609  -13.7623
            25  C8y C    10.8244  -13.0604
            26  N5x N    10.8244  -11.6566
            27  C8y C     9.5609  -10.9547
            28  C1c C     9.5609   -9.5508
            29  N1a N     7.1745  -13.7623
            30  C5a C    12.0176  -13.7623
            31  N1b N    10.7542   -8.8489
            32  C1b C    11.9474   -9.5508
            33  C1c C    13.1407   -8.8489
            34  C5a C    14.2637   -9.5508
            35  N1a N    13.1407   -7.4451
            36  N1a N    15.4569   -8.8489
            37  O5a O    14.2637  -10.9547
            38  O5a O    13.2108  -13.0604
            39  N1b N    12.0176  -15.1661
            40  C1a C     9.5609  -15.1661
            41  C1b C     8.3677   -8.8489
            42  C5a C     7.1745   -9.5508
            43  N1a N     5.9812   -8.8489
            44  O5a O     7.1745  -10.9547
            45  C1b C    26.1961  -13.2007
            46  C8y C    26.1961  -14.6046
            47  S2x S    25.0730  -15.3767
            48  C8x C    25.4942  -16.7103
            49  C8y C    26.9682  -16.7103
            50  N5x N    27.3893  -15.3767
            51  C1c C    13.2108  -17.2016
            52  O2a O    12.0176  -17.9035
            53  C1y C    10.7542  -17.2718
            54  O2x O     9.5609  -16.5699
            55  C1y C     8.2975  -17.2718
            56  C1y C     8.2975  -18.6756
            57  C1y C     9.5609  -19.3775
            58  C1y C    10.7542  -18.6756
            59  C1b C     7.1043  -16.5699
            60  O1a O     5.9110  -17.2718
            61  O1a O     7.1043  -19.3775
            62  O1a O     9.5609  -20.7111
            63  O2a O    11.9474  -19.3775
            64  C1y C    11.9474  -20.7111
            65  O2x O    10.7542  -21.4130
            66  C1y C    10.7542  -22.8168
            67  C1y C    11.9474  -23.5187
            68  C1y C    13.2108  -22.8168
            69  C1y C    13.2108  -21.4130
            70  C1b C     9.5609  -23.5187
            71  O1a O    11.9474  -24.9225
            72  O7a O    14.5445  -23.5187
            73  O1a O    14.3339  -20.7111
            74  C8y C    14.3339  -17.9035
            75  N5x N    14.3339  -19.3073
            76  C8x C    15.5973  -19.7285
            77  N4x N    16.4396  -18.6054
            78  C8x C    15.5973  -17.4824
            79  S2x S    26.8278  -19.0967
            80  C8y C    27.6701  -17.9737
            81  C8x C    27.6701  -20.2198
            82  C8y C    29.0037  -19.7986
            83  N5x N    29.0037  -18.3948
            84  C5a C    30.1969  -20.5006
            85  R   R    31.4603  -19.7986
            86  O5a O    30.1969  -21.9044
            87  C7a C    16.0185  -22.8168
            88  N1a N    17.2117  -23.5187
            89  O6a O    16.0185  -21.4130
            90  O1a O     8.2975  -22.8168
BOND        95
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   51  52 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
///
ENTRY       D07536                      Drug
NAME        Boldenone (INN)
FORMULA     C19H26O2
EXACT_MASS  286.1933
MOL_WEIGHT  286.4085
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C14502
            Chemical structure group: DG01275
EFFICACY    Anabolic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 846-48-0
            PubChem: 51091859
            ChEBI: 34584
            LigandBox: D07536
            NIKKAJI: J7.137D
ATOM        21
            1   C1z C    24.1500  -17.9900
            2   C1y C    25.3400  -17.3600
            3   C1y C    24.1500  -19.3900
            4   C1x C    22.9600  -17.2900
            5   C1a C    24.1500  -16.6600
            6   C1x C    26.5300  -17.9900
            7   C1y C    22.9600  -20.0200
            8   C1x C    26.5300  -19.3900
            9   C1x C    21.7700  -17.9900
            10  C1y C    21.7700  -19.3900
            11  C1x C    22.9600  -21.4200
            12  C1z C    20.5800  -20.0200
            13  C1x C    21.7700  -22.1200
            14  C2y C    20.5800  -21.4200
            15  C2x C    19.3900  -19.3200
            16  C2x C    19.3900  -22.1200
            17  C2x C    18.2000  -20.0200
            18  C5x C    18.2000  -21.4200
            19  O5x O    17.0100  -22.1200
            20  C1a C    20.5800  -18.6900
            21  O1a O    25.3400  -15.8900
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   18  19 2
            19    6   8 1
            20    9  10 1
            21   13  14 1
            22   17  18 1
            23   12  20 1 #Up
            24    2  21 1 #Up
///
ENTRY       D07537                      Drug
NAME        Bopindolol (INN);
            Sandonorm (TN)
FORMULA     C23H28N2O3
EXACT_MASS  380.21
MOL_WEIGHT  380.48
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07AA17
            Chemical structure group: DG00310
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
            Active form of prodrug: 18-502 [CPD:C21520]
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 62658-63-3
            PubChem: 51091860
            ChEBI: 76749
            LigandBox: D07537
            NIKKAJI: J245.015A
ATOM        28
            1   O2a O    22.8900  -16.9400
            2   C8y C    22.8900  -18.2700
            3   C8x C    24.1500  -18.9700
            4   C8x C    24.1500  -20.3700
            5   C8x C    22.8900  -21.0700
            6   C8y C    21.7000  -18.9700
            7   C8y C    21.7000  -20.3700
            8   N4x N    20.3700  -20.7900
            9   C8y C    19.5300  -19.6000
            10  C8x C    20.3700  -18.4800
            11  C1a C    18.1300  -19.6000
            12  C1b C    24.1500  -16.2400
            13  C1c C    25.3400  -16.9400
            14  C1b C    26.5300  -16.2400
            15  N1b N    27.7200  -16.9400
            16  C1d C    28.9100  -16.2400
            17  C1a C    30.1700  -16.9400
            18  C1a C    28.9100  -14.8400
            19  C1a C    30.1700  -15.4700
            20  C7a C    26.0400  -19.6000
            21  O6a O    25.3400  -20.7900
            22  C8y C    27.4400  -19.6000
            23  C8x C    28.1400  -20.7900
            24  C8x C    29.5400  -20.7900
            25  C8x C    28.1400  -18.3400
            26  C8x C    29.5400  -18.3400
            27  C8x C    30.2400  -19.6000
            28  O7a O    25.3400  -18.3400
BOND        30
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   7 1
            5     6   2 1
            6     1   2 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10   6 1
            12    9  11 1
            13    1  12 1
            14   12  13 1
            15   16  17 1
            16   16  18 1
            17   16  19 1
            18   13  14 1
            19   14  15 1
            20   15  16 1
            21   20  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 2
            25   22  25 2
            26   25  26 1
            27   26  27 2
            28   27  24 1
            29   20  28 1
            30   13  28 1
///
ENTRY       D07538                      Drug
NAME        Bosentan (INN)
FORMULA     C27H29N5O6S
EXACT_MASS  551.1839
MOL_WEIGHT  551.6141
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: C02KX01
            Chemical structure group: DG00266
            Product (DG00266): D01227<JP/US>
EFFICACY    Antihypertensive, Endothelin receptor antagonist
TARGET      EDNR [HSA:1909 1910] [KO:K04197 K04198]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
DBLINKS     CAS: 147536-97-8
            PubChem: 51091861
            ChEBI: 51450
            PDB-CCD: K86
            LigandBox: D07538
            NIKKAJI: J594.472D
ATOM        39
            1   C8y C    16.8194  -13.8223
            2   C8x C    15.6323  -13.1240
            3   C8x C    14.3753  -13.8223
            4   C8y C    14.3753  -15.2189
            5   C8x C    15.6323  -15.9172
            6   C8x C    16.8194  -15.2189
            7   N5x N    18.0065  -15.9172
            8   C8y C    19.2635  -15.2189
            9   N1b N    19.2636  -13.8223
            10  O2a O    21.6377  -18.0121
            11  C1b C    21.6377  -19.4087
            12  C1b C    22.8248  -20.1070
            13  O1a O    24.0120  -19.4087
            14  C8x C    24.0120  -18.0121
            15  C8x C    22.8248  -17.3138
            16  C8y C    16.8194  -18.0121
            17  N5x N    15.6323  -17.3138
            18  C8x C    14.3753  -18.0121
            19  C8x C    14.3753  -19.4087
            20  C8x C    15.6323  -20.1070
            21  N5x N    16.8194  -19.4087
            22  C8y C    18.0065  -17.3138
            23  N5x N    19.1936  -18.0121
            24  C8y C    22.8248  -15.9172
            25  C8x C    25.2691  -17.3138
            26  C8x C    25.2689  -15.9172
            27  C8y C    24.0120  -15.2189
            28  C8y C    20.4506  -15.9172
            29  C8y C    20.4506  -17.3138
            30  O2a O    21.6377  -15.2189
            31  O2a O    24.0118  -13.8223
            32  C1d C    13.1882  -15.9172
            33  O3c O    19.1238  -12.2162
            34  C1a C    25.2689  -13.1240
            35  S4a S    18.0065  -13.1240
            36  O3c O    16.6797  -12.2162
            37  C1a C    12.0011  -15.2189
            38  C1a C    13.1882  -17.3138
            39  C1a C    12.0011  -16.6155
BOND        42
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   32  37 1
            41   32  38 1
            42   32  39 1
///
ENTRY       D07539                      Drug
NAME        Glutamic acid hydrochloride;
            Hypochylin (TN)
FORMULA     C5H9NO4. HCl
EXACT_MASS  183.0298
MOL_WEIGHT  183.5902
REMARK      ATC code: A09AB01
EFFICACY    Supplement (amino acid)
DBLINKS     CAS: 138-15-8
            PubChem: 96024438
            LigandBox: D07539
            NIKKAJI: J44.355G
ATOM        11
            1   C1c C    25.1300  -18.7600
            2   C1b C    26.3200  -18.0600
            3   C6a C    23.8700  -18.1300
            4   N1a N    25.1300  -20.1600
            5   C1b C    27.5100  -18.6900
            6   O6a O    22.6800  -18.9000
            7   O6a O    23.8700  -16.7300
            8   C6a C    28.7000  -17.9900
            9   O6a O    29.9600  -18.6200
            10  O6a O    28.7000  -16.5900
            11  X   Cl   33.5300  -18.6200
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D07540                      Drug
NAME        Brimonidine (INN)
FORMULA     C11H10BrN5
EXACT_MASS  291.012
MOL_WEIGHT  292.1346
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07886
            ATC code: D11AX21 S01EA05 S01GA07
            Chemical structure group: DG00442
            Product (DG00442): D02076<JP/US>
EFFICACY    Antiglaucoma, alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 59803-98-4
            PubChem: 51091862
            ChEBI: 3175
            PDB-CCD: J59
            LigandBox: D07540
            NIKKAJI: J23.694B
ATOM        17
            1   C8x C    16.3100  -16.7300
            2   C8x C    16.3100  -18.1300
            3   N5x N    17.5000  -18.8300
            4   C8y C    18.7600  -18.1300
            5   C8y C    18.7600  -16.7300
            6   N5x N    17.5000  -16.0300
            7   C8x C    19.9500  -18.8300
            8   C8x C    21.1400  -18.1300
            9   C8y C    21.1400  -16.7300
            10  C8y C    19.9500  -16.0300
            11  N2x N    23.5900  -18.1300
            12  C2y C    23.5900  -16.7300
            13  N1b N    22.4000  -16.0300
            14  C1x C    24.9200  -18.5500
            15  C1x C    25.7600  -17.4300
            16  N1x N    24.9200  -16.3100
            17  X   Br   19.9500  -14.6300
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   11  12 2
            13   12  13 1
            14    9  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   10  17 1
///
ENTRY       D07541                      Drug
NAME        Bromfenac (INN)
FORMULA     C15H12BrNO3
EXACT_MASS  333.0001
MOL_WEIGHT  334.1647
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
REMARK      ATC code: S01BC11
            Chemical structure group: DG01128
            Product (DG01128): D03163<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 91714-94-2
            PubChem: 51091863
            ChEBI: 240107
            PDB-CCD: 27R
            LigandBox: D07541
            NIKKAJI: J34.696I
ATOM        20
            1   C8x C    13.2300  -20.3000
            2   C8y C    13.2300  -21.7000
            3   C8x C    14.4424  -22.4000
            4   C8x C    15.6549  -21.7000
            5   C8y C    15.6549  -20.3000
            6   C8x C    14.4424  -19.6000
            7   C5a C    16.8860  -19.5890
            8   C8y C    18.0912  -20.2847
            9   X   Br   12.0176  -22.4000
            10  O5a O    16.8857  -18.2001
            11  C8x C    18.0916  -21.6996
            12  C8x C    19.3042  -22.3993
            13  C8x C    20.5165  -21.6989
            14  C8y C    20.5160  -20.2839
            15  C8y C    19.3034  -19.5843
            16  C1b C    21.7168  -19.5903
            17  C6a C    22.9208  -20.2852
            18  O6a O    24.1036  -19.6021
            19  O6a O    22.9214  -21.6996
            20  N1a N    19.3032  -18.2001
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    7  10 2
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   15  20 1
///
ENTRY       D07542                      Drug
NAME        Bromhexine (INN);
            Fluibron (TN)
FORMULA     C14H20Br2N2
EXACT_MASS  373.9993
MOL_WEIGHT  376.13
REMARK      ATC code: R05CB02
            Chemical structure group: DG01070
            Product (DG01070): D01778<JP>
EFFICACY    Expectorant, Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 3572-43-8
            PubChem: 51091864
            ChEBI: 77032
            LigandBox: D07542
            NIKKAJI: J8.165E
ATOM        18
            1   C8y C    16.2400  -20.1600
            2   C8x C    16.2400  -21.5600
            3   C8y C    17.4524  -22.2600
            4   C8y C    18.6649  -21.5600
            5   C8y C    18.6649  -20.1600
            6   C8x C    17.4524  -19.4600
            7   N1a N    19.8960  -22.2710
            8   X   Br   17.4524  -23.6598
            9   X   Br   15.0276  -19.4600
            10  C1b C    19.8960  -19.4490
            11  N1c N    21.1012  -20.1447
            12  C1y C    22.2835  -19.4619
            13  C1x C    23.4775  -20.1512
            14  C1x C    24.6899  -19.4512
            15  C1x C    24.6899  -18.0512
            16  C1x C    23.4960  -17.3619
            17  C1x C    22.2835  -18.0619
            18  C1a C    21.1016  -21.5596
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     3   8 1
            9     1   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   11  18 1
///
ENTRY       D07543                      Drug
NAME        Brompheniramine (INN);
            Brotane (TN)
FORMULA     C16H19BrN2
EXACT_MASS  318.0732
MOL_WEIGHT  319.2395
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06857
            ATC code: R06AB01
            Chemical structure group: DG01097
            Product (mixture): D11647<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 86-22-6
            PubChem: 51091865
            ChEBI: 3183
            LigandBox: D07543
            NIKKAJI: J4.936K
ATOM        19
            1   C1c C    24.7800  -18.6900
            2   C8y C    23.5200  -19.3900
            3   C8y C    25.9700  -19.3900
            4   C1b C    24.7800  -17.2900
            5   C8x C    22.3300  -18.6900
            6   C8x C    23.5200  -20.7900
            7   C8x C    25.9700  -20.7900
            8   N5x N    27.1600  -18.6200
            9   C1b C    25.9700  -16.5900
            10  C8x C    21.1400  -19.3900
            11  C8x C    22.3300  -21.4900
            12  C8x C    27.1600  -21.4900
            13  C8x C    28.4200  -19.3900
            14  N1c N    25.9700  -15.1900
            15  C8y C    21.1400  -20.7900
            16  C8x C    28.4200  -20.7900
            17  C1a C    24.7100  -14.4900
            18  C1a C    27.1600  -14.4200
            19  X   Br   19.9500  -21.4900
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   11  15 2
            20   13  16 2
///
ENTRY       D07544                      Drug
NAME        Brovanexine (INN);
            Bronquimucil (TN)
FORMULA     C24H28Br2N2O4
EXACT_MASS  566.0416
MOL_WEIGHT  568.2981
REMARK      Chemical structure group: DG01445
EFFICACY    Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 54340-61-3
            PubChem: 51091866
            LigandBox: D07544
            NIKKAJI: J12.453B
ATOM        32
            1   C8y C    23.4904  -14.3230
            2   C8x C    23.4904  -15.7214
            3   C8y C    24.7014  -16.4206
            4   C8y C    25.9124  -15.7214
            5   C8y C    25.9124  -14.3230
            6   C8x C    24.7014  -13.6238
            7   X   Br   24.7014  -17.8188
            8   X   Br   22.2794  -13.6238
            9   C1b C    27.1421  -13.6129
            10  N1c N    28.3459  -14.3077
            11  C1y C    29.5269  -13.6257
            12  C1x C    30.7195  -14.3142
            13  C1x C    31.9305  -13.6150
            14  C1x C    31.9305  -12.2167
            15  C1x C    30.7380  -11.5282
            16  C1x C    29.5269  -12.2274
            17  C1a C    28.3463  -15.7210
            18  N1b N    27.1421  -16.4316
            19  C5a C    27.1485  -17.8188
            20  C8y C    28.3458  -18.5030
            21  O5a O    25.9240  -18.5334
            22  C8x C    28.3525  -19.9160
            23  C8x C    29.5668  -20.6095
            24  C8y C    30.7745  -19.9047
            25  C8y C    30.7678  -18.4916
            26  C8x C    29.5535  -17.7981
            27  O2a O    31.9596  -17.7963
            28  C1a C    33.1765  -18.4916
            29  O7a O    31.9843  -20.5957
            30  C7a C    31.9915  -22.0135
            31  C1a C    33.2279  -22.7195
            32  O6a O    30.8055  -22.7063
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   10  17 1
            19    4  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   25  27 1
            30   27  28 1
            31   24  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D07545                      Drug
NAME        Brovincamine (INN);
            Sarbromin (TN)
FORMULA     C21H25BrN2O3
EXACT_MASS  432.1049
MOL_WEIGHT  433.3388
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03055  Vinca alkaloid, vasodilator
REMARK      Chemical structure group: DG02931
EFFICACY    Vasodilator
COMMENT     Vinca alkaloid derivative
INTERACTION  
DBLINKS     CAS: 57475-17-9
            PubChem: 51091867
            LigandBox: D07545
            NIKKAJI: J14.541F
ATOM        27
            1   C8x C    21.8810  -16.4264
            2   C8y C    21.8810  -17.8244
            3   C8x C    23.0692  -18.5233
            4   C8y C    24.2575  -17.8244
            5   C8y C    24.2575  -16.4264
            6   C8x C    23.0692  -15.7274
            7   N4y N    25.5855  -18.2437
            8   C8y C    26.4243  -17.1254
            9   C8y C    25.5855  -16.0070
            10  C1y C    27.8222  -17.1254
            11  N1y N    28.5212  -15.9371
            12  C1x C    27.8222  -14.6790
            13  C1x C    26.4243  -14.6790
            14  C1z C    26.4243  -19.5019
            15  C1x C    27.8222  -19.5019
            16  C1z C    28.5212  -18.3136
            17  C1x C    29.9191  -18.3136
            18  C1x C    30.5482  -17.1254
            19  C1x C    29.9191  -15.9371
            20  X   Br   20.6927  -18.5233
            21  C7a C    25.7253  -20.7600
            22  O1a O    25.0263  -19.5019
            23  O6a O    24.3274  -20.7600
            24  O7a O    26.4243  -22.0182
            25  C1a C    27.8222  -22.0182
            26  C1b C    29.2198  -19.5347
            27  C1a C    30.5900  -19.5400
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16    7  14 1
            17   14  15 1
            18   15  16 1
            19   10  16 1
            20   16  17 1
            21   17  18 1
            22   18  19 1
            23   11  19 1
            24    2  20 1
            25   14  21 1 #Down
            26   14  22 1 #Up
            27   21  23 2
            28   21  24 1
            29   24  25 1
            30   16  26 1 #Down
            31   26  27 1
///
ENTRY       D07546                      Drug
NAME        Bucladesine (INN)
FORMULA     C18H24N5O8P
EXACT_MASS  469.1362
MOL_WEIGHT  469.3856
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
REMARK      ATC code: C01CE04
            Chemical structure group: DG00230
            Product (DG00230): D01238<JP>
EFFICACY    Cardiotonic, Phosphodiesterase inhibitor
COMMENT     Cyclic AMP derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
INTERACTION  
DBLINKS     CAS: 362-74-3
            PubChem: 51091868
            ChEBI: 50095
            LigandBox: D07546
            NIKKAJI: J33.134A
ATOM        32
            1   C8y C    26.8800  -15.4000
            2   N5x N    27.5800  -16.6600
            3   C1b C    29.6800  -15.4000
            4   C5a C    28.9800  -14.2100
            5   N1b N    27.5800  -14.2100
            6   C1y C    20.3000  -18.0600
            7   C1y C    19.9500  -16.6600
            8   C1x C    18.5500  -16.3100
            9   O2x O    17.5700  -17.3600
            10  P1b P    17.9200  -18.6900
            11  O2x O    19.3200  -19.0400
            12  C1y C    21.7000  -18.0600
            13  C1y C    22.1200  -16.6600
            14  O2x O    21.0000  -15.8900
            15  C8y C    24.7800  -16.6600
            16  N5x N    25.4800  -17.8500
            17  C8x C    26.8800  -17.8500
            18  C8y C    25.4800  -15.4000
            19  C8x C    23.4500  -14.8400
            20  N4y N    23.4500  -16.2400
            21  N5x N    24.7800  -14.4200
            22  O1c O    16.5200  -18.6900
            23  O1c O    17.9200  -20.0900
            24  O7a O    22.4000  -19.2500
            25  O5a O    29.6800  -12.9500
            26  C7a C    21.7000  -20.5100
            27  C1b C    22.4000  -21.7000
            28  O6a O    20.3000  -20.5100
            29  C1b C    23.8000  -21.7000
            30  C1a C    24.5000  -22.8900
            31  C1b C    31.0800  -15.4000
            32  C1a C    31.7800  -16.5900
BOND        35
            1     6   7 1
            2    15  16 1
            3    16  17 2
            4    17   2 1
            5     1  18 1
            6    18  15 2
            7     7   8 1 #Up
            8     8   9 1
            9     9  10 1
            10   19  20 1
            11   20  15 1
            12   18  21 1
            13   21  19 2
            14   13  20 1 #Up
            15   10  11 1
            16   10  22 2
            17    6  11 1 #Down
            18   10  23 1
            19   12  24 1 #Down
            20    4  25 2
            21    1   2 2
            22   12  13 1
            23   13  14 1
            24   24  26 1
            25   14   7 1
            26   26  27 1
            27    6  12 1
            28    3   4 1
            29    4   5 1
            30   26  28 2
            31    5   1 1
            32   27  29 1
            33   29  30 1
            34    3  31 1
            35   31  32 1
///
ENTRY       D07547                      Drug
NAME        Buclizine (INN);
            Buclina (TN)
FORMULA     C28H33ClN2
EXACT_MASS  432.2332
MOL_WEIGHT  433.028
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07777
            ATC code: R06AE01
            Chemical structure group: DG01104
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 82-95-1
            PubChem: 51091869
            ChEBI: 3205
            LigandBox: D07547
            NIKKAJI: J4.623J
ATOM        31
            1   C1c C    22.1900  -21.4200
            2   N1y N    22.1900  -20.0200
            3   C8y C    20.9300  -22.1200
            4   C8y C    23.3800  -22.1200
            5   C1x C    20.9300  -19.3200
            6   C1x C    23.3800  -19.3200
            7   C8x C    20.9300  -23.5200
            8   C8x C    19.7400  -21.4200
            9   C8x C    23.3800  -23.5200
            10  C8x C    24.5700  -21.4200
            11  C1x C    20.9300  -17.9200
            12  C1x C    23.3800  -17.9200
            13  C8x C    19.7400  -24.2200
            14  C8x C    18.5500  -22.1200
            15  C8x C    24.5700  -24.2200
            16  C8x C    25.8300  -22.1200
            17  N1y N    22.1900  -17.2200
            18  C8y C    18.5500  -23.5200
            19  C8x C    25.8300  -23.5200
            20  C1b C    22.1900  -15.8200
            21  X   Cl   17.2900  -24.2200
            22  C8y C    23.3800  -15.1200
            23  C8x C    24.5700  -15.8200
            24  C8x C    23.3800  -13.7200
            25  C8x C    25.8300  -15.1200
            26  C8x C    24.5700  -13.0200
            27  C8y C    25.8300  -13.7200
            28  C1d C    27.0200  -13.0200
            29  C1a C    27.0200  -11.6200
            30  C1a C    27.7200  -14.2100
            31  C1a C    28.3500  -12.6700
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31   12  17 1
            32   14  18 2
            33   16  19 1
            34   26  27 1
///
ENTRY       D07548                      Drug
NAME        Buflomedil hydrochloride (JAN);
            Botamiral (TN)
FORMULA     C17H26NO4. Cl
EXACT_MASS  343.155
MOL_WEIGHT  343.8456
REMARK      ATC code: C04AX20
            Chemical structure group: DG00289
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 35543-24-9
            PubChem: 51091870
            ChEBI: 182535
            LigandBox: D07548
            NIKKAJI: J262.757D
ATOM        23
            1   C8x C    20.0200  -18.2700
            2   C8y C    20.0200  -19.6700
            3   C8x C    21.2100  -20.3700
            4   C8y C    22.4000  -19.6700
            5   C8y C    22.4000  -18.2700
            6   C8y C    21.2100  -17.5700
            7   O2a O    21.2100  -16.1700
            8   O2a O    18.8300  -20.3700
            9   O2a O    23.6600  -20.3700
            10  C1a C    20.0200  -15.4700
            11  C1a C    17.6400  -19.6700
            12  C5a C    23.6600  -17.5700
            13  C1b C    24.8500  -18.2700
            14  C1b C    26.0400  -17.5700
            15  C1b C    27.3000  -18.2700
            16  N2y N    28.4900  -17.5700 #+
            17  C1a C    24.8500  -19.6700
            18  O5a O    23.6600  -16.1700
            19  C1x C    29.7500  -18.1300
            20  C1x C    30.7300  -17.0800
            21  C1x C    30.0300  -15.8200
            22  C1x C    28.6300  -16.1700
            23  X   Cl   33.2500  -19.3200 #-
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    7  10 1
            11    8  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    9  17 1
            18   12  18 2
            19   16  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   16  22 1
///
ENTRY       D07549                      Drug
NAME        Bumadizone calcium salt hemihydrate;
            Desflam (TN);
            Eumotol (TN)
FORMULA     ((C19H21N2O3)2. Ca)2. H2O
EXACT_MASS  1398.5566
MOL_WEIGHT  1399.6978
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB07
            Chemical structure group: DG00748
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 69365-73-7
            PubChem: 51091871
            ChEBI: 76122
            LigandBox: D07549
ATOM        99
            1   C8y C    16.4309  -17.3372
            2   N1b N    17.6193  -16.6381
            3   N1c N    18.8775  -17.3372
            4   C5a C    20.0659  -16.6381
            5   C1c C    21.2543  -17.3372
            6   C6a C    22.5126  -16.6381
            7   O6a O    23.7010  -17.3372 #-
            8   C8y C    18.8775  -18.7353
            9   O5a O    20.0659  -15.2400
            10  O6a O    22.5126  -15.2400
            11  C1b C    21.2543  -18.7353
            12  C1b C    22.5126  -19.4343
            13  C1b C    23.7010  -18.7353
            14  C1a C    24.9593  -19.4343
            15  C8x C    15.2425  -16.6381
            16  C8x C    13.9842  -17.3372
            17  C8x C    13.9842  -18.7353
            18  C8x C    15.2425  -19.4343
            19  C8x C    16.4309  -18.7353
            20  C8x C    17.6892  -19.4343
            21  C8x C    17.6892  -20.8324
            22  C8x C    18.8775  -21.5315
            23  C8x C    20.0659  -20.8324
            24  C8x C    20.0659  -19.4343
            25  C8y C    37.3325  -17.3372
            26  C8x C    37.3325  -18.7353
            27  C8x C    38.5433  -19.4343
            28  C8x C    39.7542  -18.7353
            29  C8x C    39.7542  -17.3372
            30  C8x C    38.5433  -16.6381
            31  N1b N    36.1218  -16.6381
            32  N1c N    34.9109  -17.3372
            33  C5a C    33.7002  -16.6381
            34  C1c C    32.4894  -17.3372
            35  C6a C    31.2785  -16.6381
            36  O6a O    30.0678  -17.3372 #-
            37  O6a O    31.2785  -15.2403
            38  O5a O    33.7002  -15.2400
            39  C8y C    34.9109  -18.7351
            40  C1b C    32.4894  -18.7352
            41  C1b C    31.2786  -19.4342
            42  C1b C    30.0472  -18.7230
            43  C1a C    28.8425  -19.4184
            44  C8x C    33.6814  -19.4452
            45  C8x C    33.6816  -20.8433
            46  C8x C    34.8924  -21.5422
            47  C8x C    36.1220  -20.8320
            48  C8x C    36.1218  -19.4339
            49  Z   Ca   26.3574  -17.1974 #2+
            50  O0  O    44.1000  -18.3400
            51  C8y C    16.4309  -17.3372
            52  N1b N    17.6193  -16.6381
            53  N1c N    18.8775  -17.3372
            54  C5a C    20.0659  -16.6381
            55  C1c C    21.2543  -17.3372
            56  C6a C    22.5126  -16.6381
            57  O6a O    23.7010  -17.3372 #-
            58  O6a O    22.5126  -15.2400
            59  C1b C    21.2543  -18.7353
            60  C1b C    22.5126  -19.4343
            61  C1b C    23.7010  -18.7353
            62  C1a C    24.9593  -19.4343
            63  O5a O    20.0659  -15.2400
            64  C8y C    18.8775  -18.7353
            65  C8x C    17.6892  -19.4343
            66  C8x C    17.6892  -20.8324
            67  C8x C    18.8775  -21.5315
            68  C8x C    20.0659  -20.8324
            69  C8x C    20.0659  -19.4343
            70  C8x C    15.2425  -16.6381
            71  C8x C    13.9842  -17.3372
            72  C8x C    13.9842  -18.7353
            73  C8x C    15.2425  -19.4343
            74  C8x C    16.4309  -18.7353
            75  C8y C    37.3325  -17.3372
            76  C8x C    37.3325  -18.7353
            77  C8x C    38.5433  -19.4343
            78  C8x C    39.7542  -18.7353
            79  C8x C    39.7542  -17.3372
            80  C8x C    38.5433  -16.6381
            81  N1b N    36.1218  -16.6381
            82  N1c N    34.9109  -17.3372
            83  C5a C    33.7002  -16.6381
            84  C1c C    32.4894  -17.3372
            85  C6a C    31.2785  -16.6381
            86  O6a O    30.0678  -17.3372 #-
            87  O6a O    31.2785  -15.2403
            88  C1b C    32.4894  -18.7352
            89  C1b C    31.2786  -19.4342
            90  C1b C    30.0472  -18.7230
            91  C1a C    28.8425  -19.4184
            92  O5a O    33.7002  -15.2400
            93  C8y C    34.9109  -18.7351
            94  C8x C    33.6814  -19.4452
            95  C8x C    33.6816  -20.8433
            96  C8x C    34.8924  -21.5422
            97  C8x C    36.1220  -20.8320
            98  C8x C    36.1218  -19.4339
            99  Z   Ca   26.3574  -17.1974 #2+
BOND        100
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    5  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    1  19 1
            20    8  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25    8  24 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   25  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   35  37 2
            39   33  38 2
            40   32  39 1
            41   34  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   39  44 2
            46   44  45 1
            47   45  46 2
            48   46  47 1
            49   47  48 2
            50   39  48 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   53  64 1
            58   54  63 2
            59   56  58 2
            60   55  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   51  70 2
            65   70  71 1
            66   71  72 2
            67   72  73 1
            68   73  74 2
            69   51  74 1
            70   64  65 2
            71   65  66 1
            72   66  67 2
            73   67  68 1
            74   68  69 2
            75   64  69 1
            76   75  76 2
            77   76  77 1
            78   77  78 2
            79   78  79 1
            80   79  80 2
            81   75  80 1
            82   75  81 1
            83   81  82 1
            84   82  83 1
            85   83  84 1
            86   84  85 1
            87   85  86 1
            88   85  87 2
            89   83  92 2
            90   82  93 1
            91   84  88 1
            92   88  89 1
            93   89  90 1
            94   90  91 1
            95   93  94 2
            96   94  95 1
            97   95  96 2
            98   96  97 1
            99   97  98 2
            100  93  98 1
BRACKET     1    13.0200  -22.5400   13.0200  -13.0900
            1    40.8800  -13.0900   40.8800  -22.5400
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7  10  11  12  13  14   9   8  20  21
            1   22  23  24  15  16  17  18  19  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  40  41  42  43  38  39  44  45  46  47  48
            1   49
  REPEAT    1   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82
            1   83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98
            1   99
///
ENTRY       D07550                      Drug
NAME        Bunazosin (INN)
FORMULA     C19H27N5O3
EXACT_MASS  373.2114
MOL_WEIGHT  373.4494
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Chemical structure group: DG01316
            Product (DG01316): D01887<JP>
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 80755-51-7
            PubChem: 51091872
            LigandBox: D07550
            NIKKAJI: J32.851K
ATOM        27
            1   C8y C    29.2600  -18.8300
            2   C8y C    29.2600  -20.2300
            3   C8x C    28.0000  -20.9300
            4   C8x C    28.0000  -18.1300
            5   C8y C    26.8100  -18.8300
            6   C8y C    26.8100  -20.2300
            7   C8y C    25.6200  -20.9300
            8   N5x N    24.3600  -20.2300
            9   C8y C    24.3600  -18.8300
            10  N5x N    25.6200  -18.1300
            11  N1y N    23.1700  -18.1300
            12  C1x C    23.1700  -16.7300
            13  C1x C    22.1900  -15.8200
            14  C1x C    21.9800  -18.9700
            15  N1y N    20.8600  -16.0300
            16  C1x C    20.6500  -18.5500
            17  C1x C    20.1600  -17.2200
            18  C5a C    20.1600  -14.7700
            19  C1b C    18.7600  -14.7700
            20  C1b C    18.0600  -13.5800
            21  C1a C    16.6600  -13.5800
            22  O5a O    20.8600  -13.5800
            23  O2a O    30.4500  -18.1300
            24  C1a C    31.6400  -18.8300
            25  O2a O    30.4500  -20.9300
            26  C1a C    31.6400  -20.2300
            27  N1a N    25.6200  -22.3300
BOND        29
            1    12  13 1
            2     1   2 2
            3    11  14 1
            4     2   3 1
            5    13  15 1
            6     3   6 2
            7    14  16 1
            8     5   4 2
            9    15  17 1
            10   16  17 1
            11    5   6 1
            12   15  18 1
            13    6   7 1
            14   18  19 1
            15    7   8 2
            16   19  20 1
            17    8   9 1
            18   20  21 1
            19    9  10 2
            20   18  22 2
            21   10   5 1
            22    1  23 1
            23    4   1 1
            24   23  24 1
            25    9  11 1
            26    2  25 1
            27   25  26 1
            28   11  12 1
            29    7  27 1
///
ENTRY       D07551                      Drug
NAME        Buphenine (INN)
FORMULA     C19H25NO2
EXACT_MASS  299.1885
MOL_WEIGHT  299.4073
REMARK      ATC code: C04AA02 G02CA02
            Chemical structure group: DG00278
EFFICACY    Vasodilator (peripheral)
DBLINKS     CAS: 447-41-6
            PubChem: 51091873
            LigandBox: D07551
            NIKKAJI: J5.749E
ATOM        22
            1   C8y C    23.5200  -16.5900
            2   C8x C    24.7100  -15.8900
            3   C8x C    25.9700  -16.5200
            4   C8x C    25.9700  -17.9200
            5   C8x C    24.7100  -18.6200
            6   C8x C    23.5200  -17.9900
            7   C8x C    12.5300  -15.8200
            8   C8y C    12.5300  -14.4200
            9   C8x C    13.7900  -13.7200
            10  C8x C    14.9800  -14.4200
            11  C8y C    14.9800  -15.8200
            12  C8x C    13.7900  -16.5200
            13  C1c C    16.1700  -16.5200
            14  C1c C    17.4300  -15.8200
            15  N1b N    18.6200  -16.5200
            16  C1c C    19.8800  -15.8200
            17  C1b C    21.0700  -16.5200
            18  C1b C    22.3300  -15.8900
            19  O1a O    11.3400  -13.7200
            20  O1a O    16.1700  -17.9200
            21  C1a C    17.4300  -14.4200
            22  C1a C    19.8800  -14.4200
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     5   6 2
            5    11  13 1
            6     6   1 1
            7    13  14 1
            8    14  15 1
            9    15  16 1
            10    1   2 2
            11   16  17 1
            12    2   3 1
            13   17  18 1
            14   18   1 1
            15    3   4 2
            16    8  19 1
            17    4   5 1
            18   13  20 1
            19    7   8 2
            20   14  21 1
            21    8   9 1
            22   16  22 1
            23    9  10 2
///
ENTRY       D07552                      Drug
NAME        Bupivacaine (USAN/INN);
            Bucaine (TN);
            Exparel (TN)
FORMULA     C18H28N2O
EXACT_MASS  288.2202
MOL_WEIGHT  288.4277
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07529
            ATC code: N01BB01
            Chemical structure group: DG00801
            Product (DG00801): D07552<US> D01450<JP/US>
            Product (mixture): D12270<US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 2180-92-9
            PubChem: 51091874
            ChEBI: 3215 77431
            LigandBox: D07552
            NIKKAJI: J7.351B
ATOM        21
            1   C1y C    25.9700  -17.6400
            2   N1y N    25.9700  -19.0400
            3   C5a C    24.7800  -16.9400
            4   C1b C    24.7800  -19.7400
            5   N1b N    23.5900  -17.6400
            6   O5a O    24.7800  -15.5400
            7   C1b C    23.5900  -19.0400
            8   C8y C    22.4000  -16.8700
            9   C1b C    22.3300  -19.7400
            10  C8y C    21.1400  -17.5700
            11  C8y C    22.4000  -15.4700
            12  C1a C    22.3300  -21.0700
            13  C8x C    19.9500  -16.8700
            14  C1a C    21.1400  -18.9700
            15  C8x C    21.1400  -14.7700
            16  C8x C    19.9500  -15.4700
            17  C1a C    23.5900  -14.7700
            18  C1x C    27.1600  -19.7400
            19  C1x C    28.4200  -19.0400
            20  C1x C    28.4200  -17.6400
            21  C1x C    27.2300  -16.9400
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  16 2
            17   11  17 1
            18    2  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    1  21 1
///
ENTRY       D07553                      Drug
NAME        Acetylaminonitropropoxybenzene;
            5'-Nitro-2'-propoxyacetanilid;
            Falimint (TN)
FORMULA     C11H14N2O4
EXACT_MASS  238.0954
MOL_WEIGHT  238.2399
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 553-20-8
            PubChem: 96024439
            LigandBox: D07553
            NIKKAJI: J10.628C
ATOM        17
            1   C8x C    16.3800  -18.0600
            2   C8y C    16.3800  -19.4600
            3   C8x C    17.5924  -20.1600
            4   C8x C    18.8049  -19.4600
            5   C8y C    18.8049  -18.0600
            6   C8y C    17.5924  -17.3600
            7   N2b N    15.1676  -20.1600 #+
            8   N1b N    17.5924  -15.9602
            9   C5a C    18.8048  -15.2602
            10  C1a C    20.0359  -15.9712
            11  O5a O    18.8049  -13.8602
            12  O2a O    20.0360  -17.3490
            13  C1b C    21.2412  -18.0447
            14  C1b C    22.4235  -17.3619
            15  C1a C    23.6175  -18.0512
            16  O3a O    13.9721  -19.4696 #-
            17  O3a O    15.1675  -21.5598
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 1
            17    7  17 2
///
ENTRY       D07554                      Drug
NAME        Acetylcysteine sodium salt;
            L-Cysteine, N-acetyl-, sodium salt;
            Acetylcysteine Sodium (TN)
FORMULA     C5H8NO3S. Na
EXACT_MASS  185.0123
MOL_WEIGHT  185.1767
REMARK      ATC code: R05CB01 S01XA08 V03AB23
            Chemical structure group: DG01069
            Product (DG01069): D00221<JP/US>
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 19542-74-6
            PubChem: 51091875
            LigandBox: D07554
            NIKKAJI: J242.845H
ATOM        11
            1   Z   Na   13.3535  -16.7037 #+
            2   C1b C    19.4490  -16.0918
            3   S1a S    20.6383  -16.7914
            4   C1c C    18.2596  -16.7914
            5   C6a C    17.0003  -16.0918
            6   N1b N    18.2596  -18.1906
            7   C5a C    17.0003  -18.8903
            8   C1a C    15.8110  -18.1906
            9   O5a O    17.0003  -20.2895
            10  O6a O    15.8110  -16.7914 #-
            11  O6a O    17.0003  -14.6926
BOND        9
            1     2   3 1
            2     2   4 1
            3     4   5 1
            4     4   6 1 #Down
            5     6   7 1
            6     7   8 1
            7     7   9 2
            8     5  10 1
            9     5  11 2
///
ENTRY       D07555                      Drug
NAME        Acetyldigoxin;
            Cedigossima (TN)
FORMULA     C43H66O15
EXACT_MASS  822.4402
MOL_WEIGHT  822.9751
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
REMARK      Same as: C22189
            ATC code: C01AA02
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 5511-98-8
            PubChem: 51091876
            LigandBox: D07555
            NIKKAJI: J20.611C
ATOM        58
            1   O2a O    21.1400  -19.5300
            2   C1y C    22.3300  -18.7600
            3   C1x C    23.5200  -19.4600
            4   C1y C    24.7100  -18.7600
            5   C1z C    24.7100  -17.3600
            6   C1x C    23.5200  -16.6600
            7   C1x C    22.3300  -17.3600
            8   C1x C    25.9700  -19.4600
            9   C1x C    27.1600  -18.7600
            10  C1y C    27.1600  -17.3600
            11  C1y C    25.9700  -16.6600
            12  C1z C    28.3500  -16.6600
            13  C1z C    28.3500  -15.2600
            14  C1y C    27.1600  -14.5600
            15  C1x C    25.9700  -15.2600
            16  C1a C    28.3500  -13.8600
            17  O1a O    28.3500  -18.0600
            18  C1a C    24.7100  -15.9600
            19  C1y C    19.8800  -18.9000
            20  O2x O    19.8800  -17.5000
            21  C1y C    18.5500  -16.8000
            22  C1y C    17.3600  -17.5000
            23  C1y C    17.3600  -18.9000
            24  C1x C    18.5500  -19.6000
            25  O2a O    16.1700  -16.8000
            26  C1y C    14.9800  -17.5000
            27  O2x O    14.9800  -18.9000
            28  O1a O    16.1700  -19.6000
            29  C1x C    13.7200  -16.8000
            30  C1y C    12.5300  -17.5000
            31  C1y C    12.5300  -18.9000
            32  C1y C    13.7200  -19.6000
            33  O1a O    11.3400  -16.8000
            34  O2x O    10.0800  -17.5000
            35  C1y C    10.0800  -18.9000
            36  O2a O    11.3400  -19.6000
            37  C1y C     8.8900  -16.8000
            38  C1y C     7.7000  -17.5000
            39  C1y C     7.7000  -18.9000
            40  C1x C     8.8900  -19.6000
            41  O1a O     6.4400  -16.8000
            42  O7a O     6.4400  -19.6000
            43  C1a C    18.5500  -15.4000
            44  C1a C    13.7200  -21.0000
            45  C1a C     8.8900  -15.4000
            46  O1a O    27.1600  -13.1600
            47  C7a C     5.1800  -18.9000
            48  C1a C     3.9900  -19.6000
            49  C1x C    30.8000  -16.6600
            50  C1x C    30.8000  -15.2600
            51  C1y C    29.5400  -14.5600
            52  C2y C    29.5400  -13.1600
            53  C2x C    31.0100  -13.1600
            54  C7x C    31.4300  -11.8300
            55  O7x O    30.3100  -10.9900
            56  C1x C    29.1900  -11.7600
            57  O6a O    32.7600  -11.4100
            58  O6a O     5.1628  -17.5001
BOND        65
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   13  16 1 #Up
            19   12  17 1 #Up
            20    5  18 1 #Up
            21   19   1 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1 #Down
            29   26  25 1 #Down
            30   26  27 1
            31   23  28 1 #Down
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1 #Up
            38   34  35 1
            39   35  36 1 #Up
            40   31  36 1 #Up
            41   34  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   35  40 1
            46   38  41 1 #Down
            47   39  42 1 #Down
            48   21  43 1 #Up
            49   32  44 1 #Down
            50   37  45 1 #Up
            51   14  46 1 #Up
            52   42  47 1
            53   47  48 1
            54   12  49 1
            55   49  50 1
            56   50  51 1
            57   13  51 1
            58   51  52 1 #Up
            59   52  53 2
            60   53  54 1
            61   54  55 1
            62   55  56 1
            63   54  57 2
            64   52  56 1
            65   47  58 2
///
ENTRY       D07556                      Drug
NAME        beta-Acetyldigoxin;
            Acetyldigoxin beta isomer;
            Corotal (TN)
FORMULA     C43H66O15
EXACT_MASS  822.4402
MOL_WEIGHT  822.9751
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
REMARK      Same as: C22190
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
INTERACTION  
DBLINKS     CAS: 5355-48-6
            PubChem: 51091877
            LigandBox: D07556
            NIKKAJI: J15.710D
ATOM        58
            1   O2a O    31.2751  -20.3439
            2   C1y C    32.4675  -19.5723
            3   C1x C    33.6600  -20.2737
            4   C1y C    34.8524  -19.5723
            5   C1z C    34.8524  -18.1694
            6   C1x C    33.6600  -17.4680
            7   C1x C    32.4675  -18.1694
            8   C1x C    36.1150  -20.2737
            9   C1x C    37.3074  -19.5723
            10  C1y C    37.3074  -18.1694
            11  C1y C    36.1150  -17.4680
            12  C1z C    38.4999  -17.4680
            13  C1z C    38.4999  -16.0651
            14  C1y C    37.3074  -15.3636
            15  C1x C    36.1150  -16.0651
            16  C1x C    39.8326  -17.8888
            17  C1x C    40.6743  -16.7665
            18  C1y C    39.8326  -15.6442
            19  C2y C    40.2535  -14.3115
            20  C2x C    41.7265  -14.3115
            21  C7x C    42.1474  -12.9788
            22  O7x O    41.0251  -12.1370
            23  C1x C    39.9028  -12.9086
            24  O6a O    43.4801  -12.5579
            25  C1a C    38.4999  -14.6622
            26  O1a O    38.4999  -18.8708
            27  C1a C    34.8524  -16.7665
            28  C1y C    30.0124  -19.7126
            29  O2x O    30.0124  -18.3097
            30  C1y C    28.6796  -17.6083
            31  C1y C    27.4872  -18.3097
            32  C1y C    27.4872  -19.7126
            33  C1x C    28.6796  -20.4140
            34  O2a O    26.2947  -17.6083
            35  C1y C    25.1023  -18.3097
            36  O2x O    25.1023  -19.7126
            37  O1a O    26.2947  -20.4140
            38  C1x C    23.8397  -17.6083
            39  C1y C    22.6472  -18.3097
            40  C1y C    22.6472  -19.7126
            41  C1y C    23.8397  -20.4140
            42  O1a O    21.4548  -17.3983
            43  O2x O    20.1922  -18.3097
            44  C1y C    20.1922  -19.7126
            45  O2a O    21.4548  -20.4140
            46  C1y C    18.9998  -17.6083
            47  C1y C    17.8073  -18.3097
            48  C1y C    17.8073  -19.7126
            49  C1x C    18.9998  -20.4140
            50  C1a C    28.6796  -16.2054
            51  C1a C    23.8397  -21.8169
            52  C1a C    18.9998  -16.2054
            53  O1a O    37.3074  -13.9608
            54  O7a O    16.5895  -17.6132
            55  O1a O    16.5895  -20.4091
            56  C7a C    15.3987  -18.3074
            57  C1a C    14.1998  -17.6218
            58  O6a O    15.4044  -19.5020
BOND        65
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   30  50 1 #Up
            58   41  51 1 #Down
            59   46  52 1 #Up
            60   14  53 1 #Up
            61   47  54 1 #Down
            62   48  55 1 #Down
            63   54  56 1
            64   56  57 1
            65   56  58 2
///
ENTRY       D07557                      Drug
NAME        O-Acetyldihydrocodeine hydrochloride;
            Acetylcodone (TN)
FORMULA     C20H25NO4. HCl
EXACT_MASS  379.155
MOL_WEIGHT  379.8777
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      ATC code: R05DA12
EFFICACY    Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 84824-86-2
            PubChem: 51091878
            LigandBox: D07557
            NIKKAJI: J281.314I
ATOM        26
            1   C1z C    26.3039  -18.9573
            2   C8y C    26.2339  -17.6982
            3   C1y C    27.3531  -19.6568
            4   C1y C    25.1147  -19.6568
            5   C1x C    27.4231  -18.3277
            6   C8y C    25.1147  -16.9986
            7   C8y C    27.4231  -16.9986
            8   C1y C    28.5423  -18.9573
            9   C1x C    27.3532  -20.9159
            10  O2x O    23.7856  -18.2578
            11  C1y C    25.1147  -20.9159
            12  C1x C    29.7315  -18.3277
            13  C8y C    25.1147  -15.6695
            14  C1x C    28.5423  -17.6982
            15  C8x C    27.4231  -15.6695
            16  N1y N    29.6616  -19.6568
            17  C1x C    26.2339  -21.6155
            18  O7a O    23.9955  -21.6155
            19  C8x C    26.2339  -15.0400
            20  O2a O    23.9955  -15.0400
            21  C1a C    22.8762  -15.6695
            22  C1a C    31.0606  -19.6568
            23  C7a C    22.7601  -20.9588
            24  C1a C    21.5443  -21.7183
            25  O6a O    22.7817  -19.5871
            26  X   Cl   35.1400  -19.8100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
            27   18  23 1
            28   23  24 1
            29   23  25 2
///
ENTRY       D07558                      Drug
NAME        Zinc acexamate;
            Copinal (TN)
FORMULA     (C8H14NO3)2. Zn
EXACT_MASS  408.1239
MOL_WEIGHT  409.8123
REMARK      Chemical structure group: DG02045
EFFICACY    Wound healing (topical)
DBLINKS     CAS: 70020-71-2
            PubChem: 51091879
            LigandBox: D07558
            NIKKAJI: J81.907G
ATOM        25
            1   C1a C    12.3900  -18.3400
            2   C5a C    13.6500  -17.6400
            3   N1b N    14.8400  -18.3400
            4   C1b C    16.1000  -17.6400
            5   C1b C    17.2900  -18.3400
            6   C1b C    18.4800  -17.6400
            7   C1b C    19.7400  -18.3400
            8   C1b C    20.9300  -17.6400
            9   O5a O    13.6500  -16.1700
            10  C6a C    22.1200  -18.2700
            11  O6a O    23.3100  -17.6400 #-
            12  O6a O    22.1200  -19.7400
            13  C1a C    41.2163  -17.3445
            14  C5a C    39.9760  -18.0788
            15  N1b N    38.7673  -17.4118
            16  C1b C    37.5269  -18.1461
            17  C1b C    36.3182  -17.4790
            18  C1b C    35.1478  -18.2114
            19  C1b C    33.8691  -17.5463
            20  C1b C    32.6988  -18.2787
            21  O5a O    40.0164  -19.5483
            22  C6a C    31.4919  -17.6816
            23  O6a O    30.3197  -18.3440 #-
            24  O6a O    31.4516  -16.2121
            25  Z   Zn   25.9700  -18.2700 #2+
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   14  21 2
            20   20  22 1
            21   22  23 1
            22   22  24 2
///
ENTRY       D07559                      Drug
NAME        Sodium acexamate;
            Plastenan (TN)
FORMULA     C8H14NO3. Na
EXACT_MASS  195.0871
MOL_WEIGHT  195.1914
REMARK      Chemical structure group: DG02045
EFFICACY    Wound healing (topical)
DBLINKS     CAS: 7234-48-2
            PubChem: 51091880
            LigandBox: D07559
            NIKKAJI: J212.254E
ATOM        13
            1   C1a C    18.7600  -18.3400
            2   C5a C    20.0200  -17.6400
            3   N1b N    21.2100  -18.3400
            4   C1b C    22.4700  -17.6400
            5   C1b C    23.6600  -18.3400
            6   C1b C    24.8500  -17.6400
            7   C1b C    26.1100  -18.3400
            8   C1b C    27.2300  -17.6400
            9   O5a O    20.0200  -16.1700
            10  C6a C    28.4200  -18.2700
            11  O6a O    29.6100  -17.6400 #-
            12  O6a O    28.4200  -19.7400
            13  Z   Na   32.6200  -18.2700 #+
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       D07560                      Drug
NAME        Adrenalone hydrochloride;
            Stryphnasal (TN)
FORMULA     C9H11NO3. HCl
EXACT_MASS  217.0506
MOL_WEIGHT  217.6495
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: A01AD06 B02BC05
            Chemical structure group: DG00016
EFFICACY    Hemostatic, Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 62-13-5
            PubChem: 51091881
            LigandBox: D07560
            NIKKAJI: J231.269G
ATOM        14
            1   C8y C    21.1400  -17.9200
            2   C8y C    21.1400  -19.3200
            3   C8x C    22.3300  -20.0200
            4   C8x C    23.5900  -19.3200
            5   C8y C    23.5900  -17.9200
            6   C8x C    22.3300  -17.2200
            7   O1a O    19.9500  -17.2200
            8   O1a O    19.9500  -20.0200
            9   C1b C    25.9700  -17.9200
            10  C5a C    24.7800  -17.2200
            11  O5a O    24.7800  -15.8200
            12  C1a C    28.4200  -17.9200
            13  N1b N    27.2300  -17.2200
            14  X   Cl   32.8300  -18.9000
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     9  10 1
            10    5  10 1
            11   10  11 2
            12   12  13 1
            13    9  13 1
///
ENTRY       D07561                      Drug
NAME        beta-Alanine;
            Abufene (TN)
FORMULA     C3H7NO2
EXACT_MASS  89.0477
MOL_WEIGHT  89.0932
REMARK      Same as: C00099
EFFICACY    Supplement (amino acid)
DBLINKS     CAS: 107-95-9
            PubChem: 51091882
            ChEBI: 16958
            PDB-CCD: BAL
            LigandBox: D07561
            NIKKAJI: J4.070C
ATOM        6
            1   C1b C    24.2200  -18.9700
            2   C6a C    23.0300  -18.2700
            3   C1b C    25.4100  -18.2700
            4   O6a O    21.7700  -18.9700
            5   O6a O    23.0300  -16.8700
            6   N1a N    26.6000  -18.9700
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       D07562                      Drug
NAME        Alatrofloxacin (INN)
FORMULA     C26H25F3N6O5
EXACT_MASS  558.1839
MOL_WEIGHT  558.5091
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01214
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
            Parenteral Active form of prodrug: Trovafloxacin [DR:D08654]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 146961-76-4
            PubChem: 51091883
            LigandBox: D07562
ATOM        40
            1   N4y N    30.4500  -17.2200
            2   C8x C    31.6400  -16.5900
            3   C8y C    31.6400  -15.1900
            4   C8y C    30.4500  -14.4200
            5   C8y C    29.2600  -16.5900
            6   C8y C    29.2600  -15.1900
            7   C8x C    28.0000  -14.4200
            8   C8y C    26.8100  -15.1900
            9   C8y C    26.8100  -16.5900
            10  N5x N    28.0000  -17.2200
            11  N1y N    25.6200  -17.2200
            12  X   F    25.6200  -14.4200
            13  C6a C    32.9000  -14.4200
            14  O6a O    34.0900  -15.1900
            15  O6a O    32.9000  -13.0200
            16  O5x O    30.4500  -13.0200
            17  C8y C    30.4500  -18.6200
            18  C1x C    24.2900  -16.6600
            19  C1x C    25.4100  -18.6200
            20  C1y C    24.0800  -18.9700
            21  C1y C    23.3800  -17.7100
            22  C1y C    22.6800  -18.9700
            23  N1b N    21.4200  -19.6700
            24  C5a C    20.2300  -18.9700
            25  C1c C    19.0400  -19.6700
            26  N1b N    17.8500  -18.9700
            27  C5a C    16.5900  -19.6700
            28  C1c C    15.4000  -18.9700
            29  N1a N    14.2100  -19.6700
            30  C8x C    29.2600  -19.3900
            31  C8x C    29.2600  -20.7900
            32  C8y C    30.4500  -21.4200
            33  C8x C    31.6400  -20.7200
            34  C8y C    31.6400  -19.3200
            35  X   F    32.9000  -18.6200
            36  X   F    30.4500  -22.8200
            37  O5a O    16.5900  -21.0700
            38  O5a O    20.2300  -17.5700
            39  C1a C    15.4000  -17.5700
            40  C1a C    19.0400  -21.0700
BOND        44
            1    20  22 1
            2    22  21 1
            3    10   5 1
            4    22  23 1 #Down
            5     4   6 1
            6     9  11 1
            7    23  24 1
            8     8  12 1
            9    24  25 1
            10   25  26 1
            11    3  13 1
            12   26  27 1
            13    5   1 1
            14   27  28 1
            15   13  14 1
            16   28  29 1
            17    1   2 1
            18   13  15 2
            19    2   3 2
            20    4  16 2
            21    3   4 1
            22   17  30 2
            23   30  31 1
            24   31  32 2
            25   32  33 1
            26   33  34 2
            27   34  17 1
            28    1  17 1
            29   34  35 1
            30    5   6 2
            31   32  36 1
            32    6   7 1
            33   27  37 2
            34   11  18 1
            35   24  38 2
            36   18  21 1
            37   28  39 1 #Up
            38   20  19 1
            39   25  40 1 #Down
            40   19  11 1
            41    7   8 2
            42    8   9 1
            43    9  10 2
            44   20  21 1
///
ENTRY       D07563                      Drug
NAME        Alizapride hydrochloride;
            Plitican (TN)
FORMULA     C16H21N5O2. HCl
EXACT_MASS  351.1462
MOL_WEIGHT  351.8312
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA05
            Chemical structure group: DG00058
EFFICACY    Anti-emetic, Dopamine D2 receptor antagonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 59338-87-3
            PubChem: 51091884
            LigandBox: D07563
ATOM        24
            1   X   Cl   24.2966  -14.3464
            2   C8y C    15.5400  -16.1700
            3   C8y C    15.5400  -17.5000
            4   C8x C    14.4200  -18.2000
            5   C8y C    13.2300  -17.5000
            6   C8y C    13.2300  -16.1700
            7   C8x C    14.4200  -15.5400
            8   N4x N    11.9700  -15.4700
            9   N5x N    11.9700  -18.2000
            10  N5x N    10.8500  -16.8000
            11  O2a O    16.7300  -15.5400
            12  C5a C    16.7300  -18.2000
            13  N1b N    17.8500  -17.5000
            14  C1b C    19.0400  -18.2000
            15  O5a O    16.7300  -19.5300
            16  C1a C    16.7300  -14.1400
            17  C1y C    20.2300  -17.5000
            18  N1y N    21.3500  -18.2700
            19  C1x C    22.4700  -17.4300
            20  C1x C    21.9800  -16.1700
            21  C1x C    20.6500  -16.1700
            22  C1b C    21.4200  -19.6700
            23  C2b C    22.6800  -20.3700
            24  C2a C    23.8700  -19.6000
BOND        25
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     5   9 1
            9     8  10 1
            10   10   9 2
            11    2  11 1
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   11  16 1
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
///
ENTRY       D07564                      Drug
NAME        Allopurinol sodium;
            Aloprim (TN)
FORMULA     C5H3N4O. Na
EXACT_MASS  158.0205
MOL_WEIGHT  158.0933
CLASS       Cardiovascular agent
             DG01503  Xanthine dehydrogenase inhibitor
            Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: M04AA01
            Chemical structure group: DG00779
            Product (DG00779): D00224<JP/US> D07564<US>
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 17795-21-0
            PubChem: 51091885
            LigandBox: D07564
ATOM        11
            1   C8y C    24.0800  -17.9200
            2   C8y C    24.0800  -19.3200
            3   C8y C    25.2700  -17.2200
            4   N4x N    22.7500  -17.5000
            5   N5x N    25.2700  -20.0200
            6   C8x C    22.7500  -19.7400
            7   N5x N    26.4600  -17.9200
            8   O1a O    25.2700  -15.8200 #-
            9   N5x N    21.9100  -18.6200
            10  C8x C    26.4600  -19.3200
            11  Z   Na   29.6800  -18.1300 #+
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6   9 2
            11    7  10 1
///
ENTRY       D07565                      Drug
NAME        Aluminium sulfate;
            Stingose (TN)
FORMULA     3SO4. 2Al
EXACT_MASS  341.8183
MOL_WEIGHT  342.1509
EFFICACY    Anti-infective (topical), Antiperspirant, Astringent
DBLINKS     CAS: 10043-01-3
            PubChem: 96024440
            LigandBox: D07565
            NIKKAJI: J368.995F
ATOM        17
            1   S4a S    23.5200  -18.4800
            2   O1d O    22.1200  -18.4800 #-
            3   O1d O    23.5200  -19.8800
            4   O1d O    23.5200  -17.0800
            5   O1d O    24.9200  -18.4800 #-
            6   Z   Al   29.6100  -18.6200 #3+
            7   S4a S    23.5200  -18.4800
            8   O1d O    22.1200  -18.4800 #-
            9   O1d O    23.5200  -19.8800
            10  O1d O    23.5200  -17.0800
            11  O1d O    24.9200  -18.4800 #-
            12  S4a S    23.5200  -18.4800
            13  O1d O    22.1200  -18.4800 #-
            14  O1d O    23.5200  -19.8800
            15  O1d O    23.5200  -17.0800
            16  O1d O    24.9200  -18.4800 #-
            17  Z   Al   29.6100  -18.6200 #3+
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
            5     7   8 1
            6     7   9 2
            7     7  10 2
            8     7  11 1
            9    12  13 1
            10   12  14 2
            11   12  15 2
            12   12  16 1
BRACKET     1    21.0700  -21.0000   21.0700  -15.6800
            1    25.9700  -15.6800   25.9700  -21.0000
            1  3
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1    7   8   9  10  11  12  13  14  15  16
            2    28.9100  -19.1800   28.9100  -17.8500
            2    31.2200  -17.8500   31.2200  -19.1800
            2  2
  ORIGINAL  2    6
  REPEAT    2   17
///
ENTRY       D07566                      Drug
NAME        Aminaphtone;
            Capillarema (TN)
FORMULA     C18H15NO4
EXACT_MASS  309.1001
MOL_WEIGHT  309.316
EFFICACY    Antivaricose
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 14748-94-8
            PubChem: 51091886
            LigandBox: D07566
            NIKKAJI: J227.174E
ATOM        23
            1   C8x C    12.1800  -19.8100
            2   C8x C    12.1800  -21.2100
            3   C8x C    13.3924  -21.9100
            4   C8y C    14.6049  -21.2100
            5   C8y C    14.6049  -19.8100
            6   C8x C    13.3924  -19.1100
            7   C8y C    15.8173  -21.9100
            8   C8y C    17.0297  -21.2100
            9   C8y C    17.0297  -19.8100
            10  C8y C    15.8173  -19.1100
            11  O1a O    15.8173  -17.7100
            12  O1a O    15.8173  -23.3100
            13  O7a O    18.2273  -19.1185
            14  C1a C    18.2273  -21.9015
            15  C7a C    19.4156  -19.8045
            16  C8y C    20.6064  -19.1169
            17  C8x C    21.7960  -19.8037
            18  C8x C    23.0085  -19.1037
            19  C8y C    23.0085  -17.7037
            20  C8x C    21.8188  -17.0169
            21  C8x C    20.6064  -17.7169
            22  N1a N    24.2342  -16.9959
            23  O6a O    19.4157  -21.2098
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14    9  13 1
            15    8  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   15  23 2
///
ENTRY       D07567                      Drug
NAME        Aminolevulinic acid
FORMULA     C5H9NO3
EXACT_MASS  131.0582
MOL_WEIGHT  131.1299
REMARK      Same as: C00430
            ATC code: L01XD04
            Chemical structure group: DG00708
            Product (DG00708): D02908<JP/US>
EFFICACY    Antineoplastic, Photosensitizer
INTERACTION  
DBLINKS     CAS: 106-60-5
            PubChem: 51091887
            ChEBI: 17549
            PDB-CCD: FVT
            LigandBox: D07567
            NIKKAJI: J38.537I
ATOM        9
            1   C5a C    25.1300  -17.9200
            2   C1b C    26.3200  -18.6200
            3   C1b C    23.8700  -18.6200
            4   O5a O    25.1300  -16.6600
            5   C1b C    27.5100  -17.9200
            6   N1a N    22.6800  -17.9200
            7   C6a C    28.7700  -18.6200
            8   O6a O    29.9600  -17.9200
            9   O6a O    28.7700  -20.0900
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       D07568                      Drug
NAME        Aminomethylbenzoic acid;
            p-Aminomethylbenzoic acid;
            Gumbix (TN)
FORMULA     C8H9NO2
EXACT_MASS  151.0633
MOL_WEIGHT  151.1626
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01540  Plasmin inhibitor
REMARK      ATC code: B02AA03
EFFICACY    Antifibrinolytic, Plasmin inhibitor
TARGET      PLG [HSA:5340] [KO:K01315]
INTERACTION  
DBLINKS     CAS: 56-91-7
            PubChem: 51091888
            PDB-CCD: 4AZ
            LigandBox: D07568
            NIKKAJI: J36.120H
ATOM        11
            1   C8x C     9.7300  -16.9400
            2   C8y C     9.7300  -18.3400
            3   C8x C    10.9424  -19.0400
            4   C8x C    12.1549  -18.3400
            5   C8y C    12.1549  -16.9400
            6   C8x C    10.9424  -16.2400
            7   C6a C     8.5176  -19.0400
            8   O6a O     7.3221  -18.3496
            9   O6a O     8.5175  -20.4398
            10  C1b C    13.3860  -16.2290
            11  N1a N    14.5912  -16.9247
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 1
///
ENTRY       D07569            Mixture   Drug
NAME        Candesartan cilexetil and anmlodipine besylate (JP18);
            Unisia (TN)
COMPONENT   Candesartan cilexetil [DR:D00626], Amlodipine besilate [DR:D00615]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DB07
            Product: D07569<JP>
EFFICACY    Antihypertensive
COMMENT     Anmlodipine is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 124490299
///
ENTRY       D07570                      Drug
NAME        Ampicillin benzathine;
            Durapen (TN)
FORMULA     (C16H19N3O4S)2. C16H20N2
EXACT_MASS  938.3819
MOL_WEIGHT  939.1529
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA01 S01AA19
            Chemical structure group: DG00517
            Product (DG00517): D01251<JP/US> D02119<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 33276-75-4
            PubChem: 51091889
            LigandBox: D07570
            NIKKAJI: J321.646B
ATOM        66
            1   C1y C    18.2000  -17.3600
            2   C5x C    18.2000  -18.8300
            3   N1y N    19.6000  -18.8300
            4   C1y C    19.6000  -17.3600
            5   C1y C    20.9300  -19.2500
            6   C1z C    21.7700  -18.0600
            7   S2x S    20.9300  -16.9400
            8   C1a C    22.7500  -19.1100
            9   C1a C    22.7500  -17.0800
            10  C6a C    21.4200  -20.5800
            11  O6a O    22.8200  -20.5800
            12  O6a O    20.5800  -21.7000
            13  N1b N    17.0100  -16.6600
            14  C5a C    15.8200  -17.3600
            15  O5x O    17.0100  -19.5300
            16  O5a O    15.8200  -18.8300
            17  C1c C    14.5600  -16.6600
            18  C8y C    13.3700  -17.3600
            19  N1a N    14.5600  -15.2600
            20  C8x C    12.1800  -16.6600
            21  C8x C    10.9900  -17.3600
            22  C8x C    10.9900  -18.7600
            23  C8x C    12.1800  -19.4600
            24  C8x C    13.3700  -18.7600
            25  C8x C    29.1200  -19.3900
            26  C8x C    29.1200  -17.9900
            27  C8x C    30.3100  -17.2900
            28  C8x C    31.5700  -17.9900
            29  C8y C    31.5700  -19.3900
            30  C8x C    30.3100  -20.0900
            31  C1b C    32.7600  -20.0900
            32  N1b N    34.0200  -19.3900
            33  C1b C    35.2100  -20.0900
            34  C1b C    36.4000  -19.3900
            35  N1b N    37.6600  -20.0900
            36  C1b C    38.8500  -19.3900
            37  C8y C    40.0400  -20.0900
            38  C8x C    41.2300  -19.3900
            39  C8x C    42.4900  -20.0900
            40  C8x C    42.4900  -21.4900
            41  C8x C    41.3000  -22.1900
            42  C8x C    40.0400  -21.4900
            43  C1y C    18.2000  -17.3600
            44  C5x C    18.2000  -18.8300
            45  N1y N    19.6000  -18.8300
            46  C1y C    19.6000  -17.3600
            47  S2x S    20.9300  -16.9400
            48  C1z C    21.7700  -18.0600
            49  C1y C    20.9300  -19.2500
            50  C6a C    21.4200  -20.5800
            51  O6a O    22.8200  -20.5800
            52  O6a O    20.5800  -21.7000
            53  C1a C    22.7500  -19.1100
            54  C1a C    22.7500  -17.0800
            55  O5x O    17.0100  -19.5300
            56  N1b N    17.0100  -16.6600
            57  C5a C    15.8200  -17.3600
            58  O5a O    15.8200  -18.8300
            59  C1c C    14.5600  -16.6600
            60  C8y C    13.3700  -17.3600
            61  C8x C    12.1800  -16.6600
            62  C8x C    10.9900  -17.3600
            63  C8x C    10.9900  -18.7600
            64  C8x C    12.1800  -19.4600
            65  C8x C    13.3700  -18.7600
            66  N1a N    14.5600  -15.2600
BOND        71
            1    25  26 2
            2    26  27 1
            3    27  28 2
            4    28  29 1
            5    29  30 2
            6    25  30 1
            7    29  31 1
            8    31  32 1
            9    32  33 1
            10   33  34 1
            11   34  35 1
            12   35  36 1
            13   36  37 1
            14   37  38 2
            15   38  39 1
            16   39  40 2
            17   40  41 1
            18   41  42 2
            19   37  42 1
            20    1   2 1
            21    2   3 1
            22    3   4 1
            23    1   4 1
            24    3   5 1
            25    5   6 1
            26    6   7 1
            27    4   7 1
            28    6   8 1
            29    6   9 1
            30    5  10 1 #Down
            31   10  11 1
            32   10  12 2
            33    1  13 1 #Up
            34   13  14 1
            35    2  15 2
            36   14  16 2
            37   14  17 1
            38   17  18 1
            39   17  19 1 #Up
            40   18  20 2
            41   20  21 1
            42   21  22 2
            43   22  23 1
            44   23  24 2
            45   18  24 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   43  46 1
            50   45  49 1
            51   49  48 1
            52   48  47 1
            53   46  47 1
            54   48  53 1
            55   48  54 1
            56   49  50 1 #Down
            57   50  51 1
            58   50  52 2
            59   43  56 1 #Up
            60   56  57 1
            61   44  55 2
            62   57  58 2
            63   57  59 1
            64   59  60 1
            65   59  66 1 #Up
            66   60  61 2
            67   61  62 1
            68   62  63 2
            69   63  64 1
            70   64  65 2
            71   60  65 1
BRACKET     1    10.5000  -22.6100   10.5000  -13.9300
            1    25.9700  -14.1400   25.9700  -22.8200
            1  2
  ORIGINAL  1    1   2   3   4   7   6   5  10  11  12   8   9  13  16  14  15
            1   17  18  19  21  22  23  24  25  20
  REPEAT    1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68
///
ENTRY       D07571                      Drug
NAME        Amprolium hydrochloride;
            Amprolium (TN)
FORMULA     C14H19N4. HCl. Cl
EXACT_MASS  314.1065
MOL_WEIGHT  315.2414
EFFICACY    Antiprotozoal, Coccidiostat (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 137-88-2
            PubChem: 51091890
            LigandBox: D07571
            NIKKAJI: J1.658.671D
ATOM        20
            1   C8y C    18.0600  -17.5700
            2   C8x C    16.8700  -18.2700
            3   C8x C    16.8700  -19.6700
            4   C8x C    18.0600  -20.3700
            5   C8x C    19.2500  -19.6700
            6   N5y N    19.2500  -18.2700 #+
            7   C8x C    21.7000  -19.6700
            8   C8y C    21.7000  -18.2700
            9   C1b C    20.5100  -17.5700
            10  N5x N    22.8900  -20.3700
            11  C8y C    24.0800  -19.6700
            12  N5x N    24.0800  -18.2700
            13  C8y C    22.8900  -17.5700
            14  C1a C    18.0600  -16.1700
            15  N1a N    22.8900  -16.1700
            16  C1b C    25.3400  -20.3700
            17  C1b C    26.5300  -19.6700
            18  C1a C    27.7900  -20.3700
            19  X   Cl   20.0200  -14.9100 #-
            20  X   Cl   31.5000  -18.9700
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     6   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   13  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
///
ENTRY       D07572                      Drug
NAME        Amylocaine hydrochloride;
            Dolodent (TN)
FORMULA     C14H21NO2. HCl
EXACT_MASS  271.1339
MOL_WEIGHT  271.783
REMARK      Chemical structure group: DG01247
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 532-59-2
            PubChem: 51091891
            LigandBox: D07572
            NIKKAJI: J138.958K
ATOM        18
            1   X   Cl   33.7202  -19.1300
            2   C8x C    20.7900  -16.6600
            3   C8x C    20.7900  -18.0600
            4   C8x C    22.0500  -18.7600
            5   C8y C    23.2400  -18.0600
            6   C8x C    23.2400  -16.6600
            7   C8x C    22.0500  -15.9600
            8   C7a C    24.4300  -18.7600
            9   O7a O    25.6900  -18.0600
            10  C1d C    26.8800  -18.7600
            11  C1b C    28.0700  -18.0600
            12  N1c N    29.3300  -18.7600
            13  C1a C    30.5200  -18.0600
            14  O6a O    24.4300  -20.1600
            15  C1b C    25.6900  -19.4600
            16  C1a C    28.0700  -19.4600
            17  C1a C    29.3300  -20.1600
            18  C1a C    25.6900  -20.8600
BOND        17
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1
            16   12  17 1
            17   15  18 1
///
ENTRY       D07573            Crude     Drug
NAME        Passiflora extact;
            Passionflower;
            Maypop;
            Passiflamin (TN)
COMPONENT   Apigenin [CPD:C01477], Vitexin [CPD:C01460], Harman [CPD:C09209], , Gynocardin [CPD:C08331]
SOURCE      Passiflora incarnata [TAX:159425]
EFFICACY    Sedative-hypnotic
COMMENT     Passifloraceae (passionflower family) Passiflora incarnata
            Passifloraceae Passionflower herb of aerial part
DBLINKS     CAS: 8057-62-3
            PubChem: 96024441
///
ENTRY       D07574                      Drug
NAME        Arginine aspartate;
            Sargenor (TN)
FORMULA     C6H14N4O2. C4H7NO4
EXACT_MASS  307.1492
MOL_WEIGHT  307.3036
EFFICACY    Supplement (amino acid)
DBLINKS     CAS: 7675-83-4
            PubChem: 51091892
            LigandBox: D07574
            NIKKAJI: J311.350G
ATOM        21
            1   C1b C    20.0726  -17.6179
            2   C1b C    21.2611  -18.3170
            3   C1c C    18.8142  -18.3170
            4   C1b C    22.5196  -17.6878
            5   C6a C    17.6956  -17.5480
            6   N1b N    23.7081  -18.3869
            7   O6a O    16.4372  -18.2471
            8   O6a O    17.6956  -16.1497
            9   C2c C    24.9665  -17.6878
            10  N1a N    26.1550  -18.3869
            11  N2a N    24.9665  -16.2896
            12  N1a N    18.7477  -19.7137
            13  O6a O    29.5100  -18.3860
            14  C6a C    30.7209  -17.6869
            15  C1c C    31.9318  -18.3860
            16  C1b C    33.1427  -17.6869
            17  C6a C    34.3536  -18.3860
            18  O6a O    35.5646  -17.6869
            19  O6a O    30.7209  -16.2889
            20  O6a O    34.3536  -19.7842
            21  N1a N    31.9318  -19.7841
BOND        19
            1     9  11 2
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     5   7 1
            8     5   8 2
            9     6   9 1
            10    9  10 1
            11    3  12 1 #Down
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   14  19 2
            18   17  20 2
            19   15  21 1 #Down
///
ENTRY       D07575                      Drug
NAME        Ascorbic acid calcium salt;
            Calcium Ascorbate (TN)
FORMULA     (C6H7O6)2. Ca
EXACT_MASS  390.0111
MOL_WEIGHT  390.3104
REMARK      ATC code: A11GA01 A11GB01 G01AD03
            Chemical structure group: DG00126
            Product (DG00126): D00018<JP/US>
EFFICACY    Supplement (vitamin C)
INTERACTION  
DBLINKS     CAS: 5743-27-1
            PubChem: 51091893
            LigandBox: D07575
            NIKKAJI: J252.899A
ATOM        25
            1   C1y C    31.2735  -17.8125
            2   C2y C    31.7644  -19.1450
            3   O7x O    32.3956  -16.9710
            4   C2y C    33.1670  -19.1450
            5   C7x C    33.5878  -17.8125
            6   O1a O    33.9384  -20.2670
            7   O6a O    34.5695  -16.8307
            8   C1c C    30.0814  -17.1112
            9   C1b C    28.8892  -17.8125
            10  O1a O    30.9229  -20.2670 #-
            11  O1a O    30.0814  -15.7087
            12  O1a O    27.6269  -17.1112
            13  C7x C    15.0737  -17.6040
            14  C2y C    15.4852  -18.9449
            15  C2y C    16.8876  -18.9679
            16  C1y C    17.3429  -17.6413
            17  O7x O    16.2218  -16.7984
            18  C1c C    18.5327  -16.9710
            19  C1b C    19.7474  -17.6723
            20  O1a O    20.9620  -16.9710
            21  O1a O    17.6809  -20.0978 #-
            22  O1a O    14.6507  -20.0547
            23  O6a O    13.7467  -17.1486
            24  O1a O    18.5401  -15.5687
            25  Z   Ca   24.0503  -17.7424 #2+
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     4   5 1
            8     1   8 1
            9     8   9 1
            10    2  10 1
            11    8  11 1 #Down
            12    9  12 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   13  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   15  21 1
            22   14  22 1
            23   13  23 2
            24   18  24 1 #Up
///
ENTRY       D07576                      Drug
NAME        Asiaticoside;
            Madecassol (TN)
FORMULA     C48H78O19
EXACT_MASS  958.5137
MOL_WEIGHT  959.1215
REMARK      Same as: C15428
EFFICACY    Vascular protectant, Wound healing
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 16830-15-2
            PubChem: 96024442
            ChEBI: 79928
            LigandBox: D07576
            NIKKAJI: J13.965C
ATOM        67
            1   C1z C    24.1500  -12.1100
            2   C1y C    22.9600  -11.4100
            3   C1x C    24.1500  -13.5100
            4   C1x C    25.3400  -11.4100
            5   C7a C    25.3400  -12.8100
            6   C2y C    21.7700  -12.1100
            7   C1y C    22.9600  -10.0100
            8   C1x C    22.9600  -14.1400
            9   C1x C    25.3400  -10.0800
            10  O6a O    25.3400  -14.2100
            11  O7a O    26.5300  -12.1100
            12  C1z C    21.7700  -13.4400
            13  C2x C    20.5800  -11.4100
            14  C1y C    24.1500   -9.3800
            15  C1a C    21.7700   -9.3100
            16  C1z C    20.5100  -14.1400
            17  C1a C    21.7000  -14.8400
            18  C1x C    19.3200  -12.0400
            19  C1a C    24.2200   -7.9800
            20  C1y C    19.3200  -13.4400
            21  C1x C    20.5100  -15.5400
            22  C1a C    20.5100  -12.9500
            23  C1z C    18.1300  -14.1400
            24  C1x C    19.3200  -16.2400
            25  C1y C    18.1300  -15.5400
            26  C1x C    16.9400  -13.4400
            27  C1a C    18.1300  -12.7400
            28  C1z C    16.9400  -16.2400
            29  C1y C    15.7500  -14.1400
            30  C1y C    15.7500  -15.5400
            31  C1b C    16.2400  -17.4300
            32  C1a C    17.7800  -17.7800
            33  O1a O    14.5600  -16.2400
            34  O1a O    14.5600  -13.4400
            35  O1a O    14.7000  -17.4300
            36  C1y C    27.7200  -12.8100
            37  O2x O    27.7200  -14.2100
            38  C1y C    28.9800  -14.9100
            39  C1y C    30.1700  -14.2100
            40  C1y C    30.1700  -12.8100
            41  C1y C    28.9800  -12.1100
            42  O1a O    28.9800  -10.7100
            43  O1a O    31.3600  -12.1100
            44  O1a O    31.3600  -14.9100
            45  C1b C    28.9800  -16.3100
            46  O2a O    30.1700  -17.0100
            47  C1y C    30.1700  -18.3400
            48  C1y C    28.9800  -19.0400
            49  C1y C    28.9800  -20.4400
            50  C1y C    30.1700  -21.1400
            51  C1y C    31.3600  -20.4400
            52  O2x O    31.3600  -19.0400
            53  O1a O    27.7200  -18.4100
            54  O2a O    30.1700  -23.7300
            55  C1b C    32.5500  -21.1400
            56  O1a O    33.7400  -20.4400
            57  C1y C    28.9100  -24.4300
            58  C1y C    27.7900  -23.7300
            59  C1y C    26.5300  -24.4300
            60  C1y C    26.5300  -25.8300
            61  C1y C    27.7200  -26.4600
            62  O2x O    28.9800  -25.7600
            63  C1a C    27.7200  -27.8600
            64  O1a O    25.3400  -26.5300
            65  O1a O    25.3400  -23.7300
            66  O1a O    27.7200  -22.3300
            67  O1a O    27.7900  -21.1400
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1 #Down
            19   16  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   28  32 1 #Up
            32   30  33 1 #Up
            33    8  12 1
            34    9  14 1
            35   18  20 1
            36   24  25 1
            37   29  30 1
            38   29  34 1 #Down
            39   31  35 1
            40   36  11 1 #Up
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   36  41 1
            47   41  42 1 #Down
            48   40  43 1 #Up
            49   39  44 1 #Down
            50   38  45 1 #Up
            51   45  46 1
            52   47  46 1 #Down
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   47  52 1
            59   48  53 1 #Up
            60   50  54 1 #Up
            61   51  55 1 #Down
            62   55  56 1
            63   57  54 1 #Down
            64   57  58 1
            65   58  59 1
            66   59  60 1
            67   60  61 1
            68   61  62 1
            69   57  62 1
            70   61  63 1 #Up
            71   60  64 1 #Down
            72   59  65 1 #Up
            73   58  66 1 #Up
            74   49  67 1 #Down
///
ENTRY       D07577                      Drug
NAME        Cinaciguat (JAN/INN)
FORMULA     C36H39NO5
EXACT_MASS  565.2828
MOL_WEIGHT  565.6986
CLASS       Cardiovascular agent
             DG03006  Guanylate cyclase activator
EFFICACY    Vasodilator, Guanylate cyclase activator
TARGET      GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
INTERACTION  
DBLINKS     CAS: 329773-35-5
            PubChem: 96024443
            ChEBI: 142433
            PDB-CCD: Z90
            LigandBox: D07577
            NIKKAJI: J1.895.309I
ATOM        42
            1   C8x C     7.1400  -18.8300
            2   C8x C     7.1400  -20.2300
            3   C8x C     8.3524  -20.9300
            4   C8x C     9.5649  -20.2300
            5   C8y C     9.5649  -18.8300
            6   C8x C     8.3524  -18.1300
            7   C1b C    10.7960  -18.1190
            8   C1b C    12.0012  -18.8147
            9   C8y C    13.1835  -18.1319
            10  C8x C    14.3775  -18.8212
            11  C8x C    15.5899  -18.1212
            12  C8y C    15.5899  -16.7212
            13  C8x C    14.3960  -16.0319
            14  C8x C    13.1835  -16.7319
            15  C1b C    16.8134  -16.0146
            16  O2a O    18.0224  -16.7125
            17  C8y C    19.2029  -16.0308
            18  C8y C    20.3978  -16.7207
            19  C8x C    21.6102  -16.0207
            20  C8x C    21.6102  -14.6207
            21  C8x C    20.4154  -13.9308
            22  C8x C    19.2029  -14.6308
            23  C1b C    20.3979  -18.1297
            24  C1b C    21.5894  -18.8178
            25  N1c N    22.7745  -18.1336
            26  C1b C    23.9669  -18.8222
            27  C1b C    22.7746  -16.7302
            28  C8y C    23.9686  -16.0408
            29  C8x C    25.1549  -16.7258
            30  C8x C    26.3673  -16.0258
            31  C8y C    26.3674  -14.6258
            32  C8x C    25.1811  -13.9409
            33  C8x C    23.9687  -14.6408
            34  C1b C    25.1558  -18.1358
            35  C1b C    26.3463  -18.8233
            36  C1b C    27.5361  -18.1364
            37  C6a C    28.7261  -18.8236
            38  O6a O    29.9162  -18.1366
            39  O6a O    28.7261  -20.2298
            40  C6a C    27.5948  -13.9170
            41  O6a O    28.8017  -14.6137
            42  O6a O    27.5946  -12.5301
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   26  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   37  39 2
            43   31  40 1
            44   40  41 1
            45   40  42 2
///
ENTRY       D07578                      Drug
NAME        Eldecalcitol (JAN/INN);
            Edirol (TN)
FORMULA     C30H50O5
EXACT_MASS  490.3658
MOL_WEIGHT  490.715
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3112
            Product: D07578<JP>
EFFICACY    Antipsoriatic, Osteoporosis agent, Vitamin D receptor agonist
COMMENT     Vitamin D3 [DR:D00188] analog
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 104121-92-8
            PubChem: 96024444
            PDB-CCD: ED9
            LigandBox: D07578
ATOM        35
            1   C1x C    18.3400  -21.7000
            2   C1x C    18.3400  -23.1000
            3   C2y C    19.5524  -23.8000
            4   C1y C    20.7649  -23.1000
            5   C1z C    20.7649  -21.7000
            6   C1x C    19.5524  -21.0000
            7   C1x C    22.0964  -23.5326
            8   C1x C    22.9193  -22.4000
            9   C1y C    22.0964  -21.2674
            10  C1a C    20.7649  -20.3000
            11  C2b C    19.5524  -25.1998
            12  C2b C    18.3232  -25.9097
            13  C2y C    18.3232  -27.3097
            14  C1x C    17.1276  -28.0000
            15  C1y C    17.1276  -29.4000
            16  C1y C    18.3400  -30.1000
            17  C1y C    19.5356  -29.4097
            18  C2y C    19.5356  -28.0097
            19  C2a C    20.7480  -27.3097
            20  O1a O    15.9321  -30.0904
            21  O1a O    20.7397  -30.1048
            22  O2a O    18.3400  -31.5000
            23  C1b C    17.1276  -32.2000
            24  C1b C    15.9321  -31.5096
            25  C1b C    14.7447  -32.1951
            26  O1a O    13.5535  -31.5071
            27  C1c C    22.5275  -19.9406
            28  C1b C    23.9275  -19.9406
            29  C1a C    21.7135  -18.8200
            30  C1b C    24.6266  -18.7299
            31  C1b C    26.0397  -18.7297
            32  C1d C    26.7265  -17.5399
            33  O1a O    28.1397  -17.5395
            34  C1a C    26.0427  -16.3560
            35  C1a C    27.4432  -18.7806
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24   16  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29    9  27 1
            30   27  28 1
            31   27  29 1 #Down
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 1
            37   32  35 1
///
ENTRY       D07579                      Drug
NAME        Aspirin calcium salt;
            Notras (TN)
FORMULA     (C9H7O4)2. Ca
EXACT_MASS  398.0315
MOL_WEIGHT  398.377
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A01AD05 B01AC06 N02BA01
            Chemical structure group: DG00015
            Product (DG00015): D00109<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 69-46-5
            PubChem: 51091894
            LigandBox: D07579
            NIKKAJI: J4.867D
ATOM        27
            1   C8y C    22.3300  -17.5000
            2   C8y C    23.5900  -18.2000
            3   C8x C    21.1400  -18.2000
            4   C6a C    22.3300  -16.2400
            5   C8x C    23.5900  -19.6000
            6   O7a O    24.7800  -17.4300
            7   C8x C    21.1400  -19.6000
            8   O6a O    23.5900  -15.5400 #-
            9   O6a O    21.1400  -15.5400
            10  C8x C    22.3300  -20.3000
            11  C7a C    26.0400  -18.1300
            12  C1a C    27.2300  -17.4300
            13  O6a O    26.0400  -19.6000
            14  Z   Ca   32.4800  -17.8500 #2+
            15  C8y C    22.3300  -17.5000
            16  C8y C    23.5900  -18.2000
            17  C8x C    23.5900  -19.6000
            18  C8x C    22.3300  -20.3000
            19  C8x C    21.1400  -19.6000
            20  C8x C    21.1400  -18.2000
            21  O7a O    24.7800  -17.4300
            22  C7a C    26.0400  -18.1300
            23  C1a C    27.2300  -17.4300
            24  O6a O    26.0400  -19.6000
            25  C6a C    22.3300  -16.2400
            26  O6a O    23.5900  -15.5400 #-
            27  O6a O    21.1400  -15.5400
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
            14   15  16 1
            15   15  20 2
            16   15  25 1
            17   16  17 2
            18   16  21 1
            19   20  19 1
            20   25  26 1
            21   25  27 2
            22   17  18 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   19  18 2
BRACKET     1    19.1800  -21.1400   19.1800  -14.1400
            1    29.6800  -14.1400   29.6800  -21.1400
            1  2
  ORIGINAL  1    1   2   5  10   7   3   6  11  12  13   4   8   9
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D07580                      Drug
NAME        Aspirin DL-lysine (JAN);
            Aspirin lysine salt;
            Aspegic (TN)
FORMULA     C9H7O4. C6H15N2O2
EXACT_MASS  326.1478
MOL_WEIGHT  326.345
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A01AD05 B01AC06 N02BA01
            Chemical structure group: DG00015
            Product (DG00015): D00109<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Salicylic acid derivative
            nonsteroidal antiinflammatory drug (NSAIDs)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 62952-06-1
            PubChem: 51091895
            LigandBox: D07580
            NIKKAJI: J327.475F
ATOM        23
            1   C8y C     9.2400  -18.1300
            2   C8y C    10.5000  -18.8300
            3   C8x C     8.0500  -18.8300
            4   C6a C     9.2400  -16.8700
            5   C8x C    10.5000  -20.2300
            6   O7a O    11.6200  -18.0600
            7   C8x C     8.0500  -20.2300
            8   O6a O    10.5000  -16.1700 #-
            9   O6a O     8.0500  -16.1700
            10  C8x C     9.2400  -20.9300
            11  C7a C    12.8800  -18.7600
            12  C1a C    14.0700  -18.0600
            13  O6a O    12.8800  -20.2300
            14  N1a N    25.9700  -17.6400 #+
            15  C1b C    24.7800  -18.3400
            16  C1b C    23.5900  -17.6400
            17  C1b C    22.3300  -18.3400
            18  C1b C    21.1400  -17.6400
            19  C1c C    19.9500  -18.3400
            20  C6a C    18.6900  -17.6400
            21  O6a O    17.5000  -18.3400
            22  O6a O    18.6900  -16.2400
            23  N1a N    19.9500  -19.7400
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   19  23 1
///
ENTRY       D07581                      Drug
NAME        Aspirin magnesium salt;
            Mobidin (TN)
FORMULA     (C9H7O4)2. Mg
EXACT_MASS  382.0539
MOL_WEIGHT  382.604
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A01AD05 B01AC06 N02BA01
            Chemical structure group: DG00015
            Product (DG00015): D00109<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 132-49-0
            PubChem: 51091896
            LigandBox: D07581
            NIKKAJI: J90.507K
ATOM        27
            1   C8y C    20.8600  -17.7800
            2   C8y C    22.1200  -18.4800
            3   C8x C    19.6700  -18.4800
            4   C6a C    20.8600  -16.5200
            5   C8x C    22.1200  -19.8800
            6   O7a O    23.3100  -17.7100
            7   C8x C    19.6700  -19.8800
            8   O6a O    22.1200  -15.8200 #-
            9   O6a O    19.6700  -15.8200
            10  C8x C    20.8600  -20.5800
            11  C7a C    24.5700  -18.4100
            12  C1a C    25.7600  -17.7100
            13  O6a O    24.5700  -19.8800
            14  Z   Mg   31.0100  -18.1300 #2+
            15  C8y C    20.8600  -17.7800
            16  C8y C    22.1200  -18.4800
            17  C8x C    22.1200  -19.8800
            18  C8x C    20.8600  -20.5800
            19  C8x C    19.6700  -19.8800
            20  C8x C    19.6700  -18.4800
            21  O7a O    23.3100  -17.7100
            22  C7a C    24.5700  -18.4100
            23  C1a C    25.7600  -17.7100
            24  O6a O    24.5700  -19.8800
            25  C6a C    20.8600  -16.5200
            26  O6a O    22.1200  -15.8200 #-
            27  O6a O    19.6700  -15.8200
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
            14   15  16 1
            15   15  20 2
            16   15  25 1
            17   16  17 2
            18   16  21 1
            19   20  19 1
            20   25  26 1
            21   25  27 2
            22   17  18 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   19  18 2
BRACKET     1    17.7100  -21.4200   17.7100  -14.4200
            1    28.2100  -14.4200   28.2100  -21.4200
            1  2
  ORIGINAL  1    1   2   5  10   7   3   6  11  12  13   4   8   9
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D07582                      Drug
NAME        Aspirin sodium;
            Sodium acetylsalicylate;
            Catalgine (TN)
FORMULA     C9H7O4. Na
EXACT_MASS  202.0242
MOL_WEIGHT  202.1392
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: A01AD05 B01AC06 N02BA01
            Chemical structure group: DG00015
            Product (DG00015): D00109<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 493-53-8
            PubChem: 96024445
            LigandBox: D07582
            NIKKAJI: J95.624D
ATOM        14
            1   C8y C    22.3300  -17.5000
            2   C8y C    23.5900  -18.2000
            3   C8x C    21.1400  -18.2000
            4   C6a C    22.3300  -16.2400
            5   C8x C    23.5900  -19.6000
            6   O7a O    24.7800  -17.4300
            7   C8x C    21.1400  -19.6000
            8   O6a O    23.5900  -15.5400 #-
            9   O6a O    21.1400  -15.5400
            10  C8x C    22.3300  -20.3000
            11  C7a C    26.0400  -18.1300
            12  C1a C    27.2300  -17.4300
            13  O6a O    26.0400  -19.6000
            14  Z   Na   25.7600  -13.8600 #+
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
///
ENTRY       D07583            Mixture   Drug
NAME        Phenytoin and phenobarbital;
            Aleviatin with phenobarbital (TN)
COMPONENT   Phenytoin [DR:D00512], Phenobarbital [DR:D00506]
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Therapeutic category: 1139
            ATC code: N03AB52
            Product: D07583<JP>
EFFICACY    Antiepileptic
COMMENT     Phenytoin is metabolized by CYP2C9 with some contribution from CYP2C19, and it is an inducer of CYP3A, CYP2B6 and P-gp.
            Phenobarbital is an inducer of CYP3A.
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     PubChem: 96024446
///
ENTRY       D07584                      Drug
NAME        Attapulgite (DCF);
            Donngel (TN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: A07BC04
            Chemical structure group: DG00089
EFFICACY    Antacid
COMMENT     See Attaplgite, activated [DR:D03045]
INTERACTION  
DBLINKS     CAS: 1337-76-4
            PubChem: 51091897
///
ENTRY       D07585            Mixture   Drug
NAME        Isopropylantipyrine, ergotamine tartrate and anhydrous caffeine;
            Cleamine A (TN)
COMPONENT   Isopropylantipyrine [DR:D01380], Ergotamine tartrate [DR:D00679], Anhydrous caffeine [DR:D00528]
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1149
            ATC code: N02CA52
            Product: D07585<JP>
EFFICACY    Antimigraine
COMMENT     Ergotamine is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 96024447
///
ENTRY       D07586                      Drug
NAME        Biotin sodium salt;
            Medebiotin (TN)
FORMULA     C10H15N2O3S. Na
EXACT_MASS  266.0701
MOL_WEIGHT  266.2925
REMARK      ATC code: A11HA05
            Chemical structure group: DG00131
            Product (DG00131): D00029<JP>
EFFICACY    Supplement (biotin)
COMMENT     Vitamin B7 (Vitamin H)
DBLINKS     PubChem: 51091898
            LigandBox: D07586
ATOM        17
            1   C1y C    21.7000  -17.9900
            2   C1y C    20.3000  -17.9900
            3   C1y C    22.1200  -19.3200
            4   N1x N    22.1200  -16.6600
            5   N1x N    19.8800  -16.6600
            6   C1x C    19.8800  -19.3200
            7   S2x S    21.0000  -20.1600
            8   C1b C    23.3100  -20.0200
            9   C5x C    21.0000  -15.8200
            10  C1b C    24.5700  -19.3200
            11  O5x O    21.0000  -14.4200
            12  C1b C    25.7600  -20.0200
            13  C1b C    26.9500  -19.3200
            14  C6a C    28.1400  -20.0200
            15  O6a O    29.4000  -19.3200 #-
            16  O6a O    28.1400  -21.4200
            17  Z   Na   32.9000  -20.5100 #+
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5   9 1
            17    6   7 1
///
ENTRY       D07587                      Drug
NAME        Bismuth subcitrate;
            Tripotassium dicitratobismuthate;
            De-Nol (TN)
FORMULA     (C6H5O7)2. Bi. 3K
EXACT_MASS  703.8786
MOL_WEIGHT  704.4747
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
REMARK      ATC code: A02BX05
            Chemical structure group: DG00027
            Product (mixture): D10245<US>
EFFICACY    Antacid, Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 57644-54-9
            PubChem: 51091899
            LigandBox: D07587
            NIKKAJI: J300.162H
ATOM        30
            1   Z   Bi   28.9100  -17.8500 #3+
            2   Z   K    31.5000  -16.3800 #+
            3   Z   K    31.5000  -17.9900 #+
            4   Z   K    31.5000  -19.6000 #+
            5   C1d C    22.9600  -18.1300
            6   C1b C    21.7700  -18.8300
            7   C1b C    24.1500  -18.8300
            8   C6a C    23.6600  -16.9400
            9   O1a O    22.2600  -16.9400
            10  C6a C    20.5800  -18.2000
            11  C6a C    24.1500  -20.2300
            12  O6a O    22.9600  -15.7500 #-
            13  O6a O    25.0600  -16.9400
            14  O6a O    19.3200  -18.9000 #-
            15  O6a O    20.5800  -16.8000
            16  O6a O    25.4100  -20.9300 #-
            17  O6a O    22.9600  -20.9300
            18  C1d C    22.9600  -18.1300
            19  C1b C    21.7700  -18.8300
            20  C6a C    20.5800  -18.2000
            21  O6a O    19.3200  -18.9000 #-
            22  O6a O    20.5800  -16.8000
            23  C1b C    24.1500  -18.8300
            24  C6a C    24.1500  -20.2300
            25  O6a O    25.4100  -20.9300 #-
            26  O6a O    22.9600  -20.9300
            27  C6a C    23.6600  -16.9400
            28  O6a O    22.9600  -15.7500 #-
            29  O6a O    25.0600  -16.9400
            30  O1a O    22.2600  -16.9400
BOND        24
            1     5   6 1
            2     5   7 1
            3     5   8 1
            4     5   9 1
            5     6  10 1
            6     7  11 1
            7     8  12 1
            8     8  13 2
            9    10  14 1
            10   10  15 2
            11   11  16 1
            12   11  17 2
            13   18  19 1
            14   18  23 1
            15   18  27 1
            16   18  30 1
            17   19  20 1
            18   23  24 1
            19   27  28 1
            20   27  29 2
            21   20  21 1
            22   20  22 2
            23   24  25 1
            24   24  26 2
BRACKET     1    17.6400  -22.0500   17.6400  -14.4200
            1    27.1600  -14.4200   27.1600  -22.0500
            1  2
  ORIGINAL  1    5   6  10  14  15   7  11  16  17   8  12  13   9
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29  30
///
ENTRY       D07588                      Drug
NAME        Brovanexine hydrochloride;
            Broncimucil (TN)
FORMULA     C24H28Br2N2O4. HCl
EXACT_MASS  602.0183
MOL_WEIGHT  604.7591
REMARK      Chemical structure group: DG01445
EFFICACY    Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 54340-60-2
            PubChem: 51091900
            LigandBox: D07588
            NIKKAJI: J269.041A
ATOM        33
            1   X   Cl   23.6481  -16.7936
            2   C8y C    12.4079  -16.0410
            3   C8x C    12.4079  -17.4420
            4   C8y C    13.5988  -18.1426
            5   C8y C    14.8598  -17.4420
            6   C8y C    14.8598  -16.0410
            7   C8x C    13.5988  -15.3404
            8   X   Br   13.5988  -19.5436
            9   X   Br   11.2170  -15.3404
            10  C1b C    16.0507  -15.3404
            11  N1c N    17.2416  -16.0410
            12  C1y C    18.4325  -15.3404
            13  C1x C    19.6234  -16.0410
            14  C1x C    20.8844  -15.3404
            15  C1x C    20.8844  -13.9394
            16  C1x C    19.6935  -13.2388
            17  C1x C    18.4325  -13.9394
            18  C1a C    17.2416  -17.4420
            19  N1b N    16.0507  -18.1426
            20  C5a C    16.0507  -19.5436
            21  C8y C    17.2416  -20.2442
            22  O5a O    14.8598  -20.2442
            23  C8x C    17.2416  -21.6452
            24  C8x C    18.5026  -22.3458
            25  C8y C    19.6935  -21.6452
            26  C8y C    19.6935  -20.2442
            27  C8x C    18.5026  -19.5436
            28  O2a O    20.8844  -19.5436
            29  C1a C    22.1453  -20.2442
            30  O7a O    20.9544  -22.3458
            31  C7a C    20.9544  -23.7468
            32  C1a C    22.1453  -24.4474
            33  O6a O    19.7635  -24.4474
BOND        34
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     4   8 1
            8     2   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   11  18 1
            19    5  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 2
            23   21  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   21  27 1
            29   26  28 1
            30   28  29 1
            31   25  30 1
            32   30  31 1
            33   31  32 1
            34   31  33 2
///
ENTRY       D07589                      Drug
NAME        Budipine hydrochloride;
            Parkinsan (TN)
FORMULA     C21H27N. HCl
EXACT_MASS  329.191
MOL_WEIGHT  329.9067
REMARK      ATC code: N04BX03
            Chemical structure group: DG00866
EFFICACY    Antiparkinsonian
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
DBLINKS     CAS: 63661-61-0
            PubChem: 51091901
            LigandBox: D07589
            NIKKAJI: J290.119F
ATOM        23
            1   C8x C    20.5100  -20.0200
            2   C8x C    20.5100  -21.4200
            3   C8x C    21.7000  -22.1200
            4   C8x C    22.9600  -21.4200
            5   C8y C    22.9600  -20.0200
            6   C8x C    21.7000  -19.3200
            7   C1z C    24.1500  -19.3200
            8   C8y C    25.3400  -20.0200
            9   C8x C    25.3400  -21.4200
            10  C8x C    26.6000  -22.1200
            11  C8x C    27.7900  -21.4200
            12  C8x C    27.7900  -20.0200
            13  C8x C    26.6000  -19.3200
            14  C1x C    25.3400  -18.6200
            15  C1x C    25.3400  -17.2200
            16  N1y N    24.1500  -16.5200
            17  C1x C    22.9600  -17.2200
            18  C1x C    22.9600  -18.6200
            19  C1d C    24.1500  -15.1200
            20  C1a C    24.1500  -13.7200
            21  C1a C    22.7500  -15.1200
            22  C1a C    25.5500  -15.1200
            23  X   Cl   29.4700  -18.6200
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    7  18 1
            21   16  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
///
ENTRY       D07590                      Drug
NAME        Bupranolol (INN)
FORMULA     C14H22ClNO2
EXACT_MASS  271.1339
MOL_WEIGHT  271.783
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      ATC code: C07AA19
            Chemical structure group: DG00311
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 14556-46-8
            PubChem: 51091902
            LigandBox: D07590
            NIKKAJI: J8.508A
ATOM        18
            1   O2a O    18.5500  -15.6800
            2   C1b C    19.7400  -14.9800
            3   C1c C    21.0000  -15.6800
            4   C1b C    22.1900  -14.9800
            5   O1a O    21.0000  -17.0800
            6   N1b N    23.3800  -15.6800
            7   C1d C    24.6400  -14.9800
            8   C1a C    25.8300  -15.7500
            9   C1a C    24.6400  -13.5800
            10  C1a C    25.9000  -14.3500
            11  C8y C    18.5500  -17.0800
            12  C8y C    17.3600  -17.7800
            13  C8x C    17.3600  -19.1800
            14  C8x C    18.5500  -19.8800
            15  C8y C    19.7400  -19.2500
            16  C8x C    19.7400  -17.7800
            17  X   Cl   16.1700  -17.0800
            18  C1a C    21.0000  -19.9500
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 1
            18   15  18 1
///
ENTRY       D07591                      Drug
NAME        Bupropion (INN)
FORMULA     C13H18ClNO
EXACT_MASS  239.1077
MOL_WEIGHT  239.7411
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      Same as: C06860
            ATC code: N06AX12
            Chemical structure group: DG00957
            Product (DG00957): D00817<US> D07938<US>
            Product (mixture): D10751<US>
EFFICACY    Antidepressant, Noradrenalin and dopamine reuptake inhibitor
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 34911-55-2
            PubChem: 51091903
            ChEBI: 3219
            LigandBox: D07591
            NIKKAJI: J252.824J
ATOM        16
            1   C8y C    17.4300  -16.1700
            2   C5a C    18.6200  -15.4700
            3   C8x C    16.1700  -15.4700
            4   C8x C    17.4300  -17.5700
            5   C1c C    19.8100  -16.1700
            6   O5a O    18.6200  -14.0700
            7   C8y C    14.9800  -16.1700
            8   C8x C    16.1700  -18.2700
            9   N1b N    21.0000  -15.4700
            10  C1a C    19.8100  -17.5700
            11  C8x C    14.9800  -17.5700
            12  X   Cl   13.7900  -15.4700
            13  C1d C    22.2600  -16.1700
            14  C1a C    23.4500  -15.4700
            15  C1a C    22.2600  -17.5700
            16  C1a C    23.4500  -16.9400
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1
///
ENTRY       D07592                      Drug
NAME        Ademetionine tosilate disulfate;
            S-Adenosylmethionine disulfate ditosylate;
            Gumbaral (TN)
FORMULA     C15H23N6O5S. (C7H8O3S)2. H2SO4. HSO4
EXACT_MASS  938.1108
MOL_WEIGHT  938.9976
REMARK      ATC code: A16AA02
            Chemical structure group: DG00144
EFFICACY    Analgesic, Antirheumatic
DBLINKS     CAS: 58994-55-1
            PubChem: 51091904
            LigandBox: D07592
ATOM        59
            1   O6a O    10.7800  -19.7400
            2   C6a C    11.9700  -20.4400
            3   C1c C    13.1600  -19.7400
            4   O6a O    11.9700  -21.8400
            5   C1b C    14.3500  -20.4400
            6   N1a N    13.1600  -18.3400
            7   C1b C    15.5400  -19.7400
            8   S0  S    16.7300  -20.4400 #+
            9   C1b C    17.9200  -19.7400
            10  C1a C    16.7300  -21.8400
            11  C1y C    19.1100  -20.4400
            12  C1y C    19.6000  -21.7700
            13  C1y C    21.0000  -21.7700
            14  C1y C    21.4200  -20.4400
            15  O2x O    20.3000  -19.6000
            16  N4y N    22.7500  -20.0200
            17  C8y C    23.8700  -20.7900
            18  C8y C    24.9900  -20.0200
            19  N5x N    24.5700  -18.6900
            20  C8x C    23.1700  -18.6900
            21  N5x N    24.0100  -22.1900
            22  C8x C    25.3400  -22.7500
            23  N5x N    26.4600  -21.9800
            24  C8y C    26.3200  -20.5800
            25  N1a N    27.4400  -19.7400
            26  O1a O    21.8400  -22.9600
            27  O1a O    18.7600  -22.9600
            28  C8x C    32.8300  -18.5500
            29  C8x C    32.8300  -19.9500
            30  C8y C    34.0424  -20.6500
            31  C8x C    35.2549  -19.9500
            32  C8x C    35.2549  -18.5500
            33  C8y C    34.0424  -17.8500
            34  C1a C    34.0424  -22.0498
            35  S4a S    34.0424  -16.4502
            36  O1d O    35.4424  -16.4502
            37  O1d O    32.6424  -16.4502
            38  O1d O    34.0424  -15.0502
            39  S4a S    15.6800  -13.6500
            40  O1d O    15.6800  -12.2500
            41  O1d O    15.6800  -15.0500
            42  O1d O    14.2800  -13.6500
            43  O1d O    17.0800  -13.6500
            44  S4a S    24.0100  -14.3500
            45  O1d O    24.0100  -12.9500
            46  O1d O    24.0100  -15.7500
            47  O1d O    22.6100  -14.3500 #-
            48  O1d O    25.4100  -14.3500
            49  C8x C    32.8300  -18.5500
            50  C8x C    32.8300  -19.9500
            51  C8y C    34.0424  -20.6500
            52  C8x C    35.2549  -19.9500
            53  C8x C    35.2549  -18.5500
            54  C8y C    34.0424  -17.8500
            55  S4a S    34.0424  -16.4502
            56  O1d O    35.4424  -16.4502
            57  O1d O    32.6424  -16.4502
            58  O1d O    34.0424  -15.0502
            59  C1a C    34.0424  -22.0498
BOND        59
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10   11   9 1 #Up
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   14  16 1 #Up
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   17  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   24  25 1
            28   13  26 1 #Down
            29   12  27 1 #Down
            30   39  40 2
            31   39  41 2
            32   39  42 1
            33   39  43 1
            34   44  45 2
            35   44  46 2
            36   44  47 1
            37   44  48 1
            38   28  29 2
            39   29  30 1
            40   30  31 2
            41   31  32 1
            42   32  33 2
            43   28  33 1
            44   30  34 1
            45   33  35 1
            46   35  36 2
            47   35  37 2
            48   35  38 1
            49   49  50 2
            50   50  51 1
            51   51  52 2
            52   52  53 1
            53   53  54 2
            54   49  54 1
            55   51  59 1
            56   54  55 1
            57   55  56 2
            58   55  57 2
            59   55  58 1
BRACKET     1    30.9400  -23.5900   30.9400  -14.1400
            1    36.8200  -14.1400   36.8200  -23.5900
            1  2
  ORIGINAL  1   28  29  30  31  32  33  35  36  37  38  34
  REPEAT    1   49  50  51  52  53  54  55  56  57  58  59
///
ENTRY       D07593                      Drug
NAME        Buspirone (INN);
            Gen-Buspirone (TN)
FORMULA     C21H31N5O2
EXACT_MASS  385.2478
MOL_WEIGHT  385.5031
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Same as: C06861
            ATC code: N05BE01
            Chemical structure group: DG00913
            Product (DG00913): D00702<US>
EFFICACY    Antianxiety, Minor tranquilizer, Serotonin 5-HT1A receptor agonist
COMMENT     Buspirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 36505-84-7
            PubChem: 51091905
            ChEBI: 3223
            LigandBox: D07593
            NIKKAJI: J19.752A
ATOM        28
            1   C1z C    30.3800  -15.6800
            2   C1x C    29.1900  -14.9800
            3   C1x C    30.3800  -17.0800
            4   C5x C    28.0000  -15.6800
            5   C5x C    29.1900  -17.7800
            6   N1y N    28.0000  -17.0800
            7   O5x O    26.7400  -14.9800
            8   O5x O    29.1900  -19.1100
            9   C1b C    26.8100  -17.7800
            10  C1b C    25.5500  -17.0800
            11  C1b C    24.3600  -17.7800
            12  C1b C    23.1700  -17.0800
            13  N1y N    21.9800  -17.8500
            14  C1x C    20.7200  -17.1500
            15  C1x C    21.9800  -19.2500
            16  C1x C    19.5300  -17.8500
            17  C1x C    20.7200  -19.8800
            18  N1y N    19.5300  -19.1800
            19  C8y C    18.3400  -19.8800
            20  N5x N    17.1500  -19.1800
            21  N5x N    18.2700  -21.2800
            22  C8x C    15.8200  -19.8800
            23  C8x C    17.0800  -21.9800
            24  C8x C    15.8200  -21.2800
            25  C1x C    31.7100  -16.1000
            26  C1x C    32.5500  -14.9800
            27  C1x C    31.7100  -13.8600
            28  C1x C    30.3800  -14.2800
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   17  18 1
            26   23  24 2
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31    1  28 1
///
ENTRY       D07594                      Drug
NAME        Butamirate (INN);
            Codimin (TN)
FORMULA     C18H29NO3
EXACT_MASS  307.2147
MOL_WEIGHT  307.4278
REMARK      ATC code: R05DB13
            Chemical structure group: DG01088
EFFICACY    Antitussive
DBLINKS     CAS: 18109-80-3
            PubChem: 51091906
            LigandBox: D07594
            NIKKAJI: J10.955J
ATOM        22
            1   C8x C    18.1300  -18.9700
            2   C8x C    18.1300  -20.3700
            3   C8x C    19.3900  -21.0700
            4   C8x C    20.5800  -20.3700
            5   C8x C    20.5800  -18.9700
            6   C8y C    19.3900  -18.2700
            7   C1c C    19.3900  -16.8700
            8   C1b C    18.1300  -16.1700
            9   C7a C    20.5800  -16.1700
            10  C1a C    16.9400  -16.8700
            11  O7a O    21.7700  -16.8700
            12  C1b C    22.9600  -16.1700
            13  C1b C    24.1500  -16.8700
            14  O6a O    20.5800  -14.7700
            15  O2a O    25.3400  -16.1700
            16  C1b C    26.5300  -16.8700
            17  C1b C    27.7200  -16.1700
            18  N1c N    28.9100  -16.8700
            19  C1b C    30.1700  -16.1700
            20  C1a C    31.3600  -16.8700
            21  C1b C    28.9100  -18.2700
            22  C1a C    30.1700  -18.9700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1
            22   21  22 1
///
ENTRY       D07595                      Drug
NAME        Fosphenytoin sodium hydrate (JAN);
            Fostoin (TN)
FORMULA     C16H13N2O6P. 7H2O. 2Na
EXACT_MASS  532.1046
MOL_WEIGHT  532.3445
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Therapeutic category: 1132
            ATC code: N03AB05
            Chemical structure group: DG00847
            Product (DG00847): D02096<US> D07595<JP>
EFFICACY    Anticonvulsant
COMMENT     Hydantoin derivative
            Active form of prodrug: Phenytoin [DR:D00512]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     PubChem: 96024448
            LigandBox: D07595
ATOM        34
            1   O0  O    25.9700  -22.5400
            2   Z   Na   14.9800  -15.9600 #+
            3   Z   Na   11.4100  -19.7400 #+
            4   C1z C    18.5500  -19.3200
            5   N1x N    19.0400  -18.0600
            6   C5x C    17.9200  -17.2900
            7   N1y N    16.7300  -18.0600
            8   C5x C    17.2200  -19.3200
            9   O5x O    17.9200  -15.8200
            10  O5x O    16.4500  -20.5100
            11  C8y C    19.9500  -19.3200
            12  C8x C    20.6500  -20.5800
            13  C8x C    22.1200  -20.5800
            14  C8x C    22.8200  -19.3900
            15  C8x C    22.0500  -18.1300
            16  C8x C    20.6500  -18.1300
            17  C8y C    18.5500  -20.7900
            18  C8x C    17.3600  -21.4200
            19  C8x C    17.3600  -22.8200
            20  C8x C    18.6200  -23.5900
            21  C8x C    19.8100  -22.8900
            22  C8x C    19.8100  -21.4900
            23  C1b C    15.6100  -17.3600
            24  O2b O    14.4200  -18.0600
            25  P1b P    13.2300  -17.3600
            26  O1c O    11.9000  -18.2000 #-
            27  O1c O    13.2300  -15.9600 #-
            28  O1c O    12.0400  -16.6600
            29  O0  O    25.9700  -22.5400
            30  O0  O    25.9700  -22.5400
            31  O0  O    25.9700  -22.5400
            32  O0  O    25.9700  -22.5400
            33  O0  O    25.9700  -22.5400
            34  O0  O    25.9700  -22.5400
BOND        27
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     4   8 1
            6     6   9 2
            7     8  10 2
            8     4  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  15 1
            13   15  16 2
            14   11  16 1
            15    4  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   20  21 1
            20   21  22 2
            21   17  22 1
            22   23   7 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
BRACKET     1    23.6600  -23.6600   23.6600  -21.3500
            1    26.8100  -21.3500   26.8100  -23.6600
            1  7
  ORIGINAL  1    1
  REPEAT    1   29  30  31  32  33  34
///
ENTRY       D07596                      Drug
NAME        Butenafine (INN)
FORMULA     C23H27N
EXACT_MASS  317.2144
MOL_WEIGHT  317.4672
REMARK      Same as: C08067
            ATC code: D01AE23
            Chemical structure group: DG00378
            Product (DG00378): D01093<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Benzylamine derivative
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 101828-21-1
            PubChem: 51091907
            ChEBI: 3238
            LigandBox: D07596
            NIKKAJI: J276.436I
ATOM        24
            1   C8x C    14.0000  -18.9000
            2   C8x C    14.0000  -20.3000
            3   C8x C    15.2124  -21.0000
            4   C8y C    16.4249  -20.3000
            5   C8y C    16.4249  -18.9000
            6   C8x C    15.2124  -18.2000
            7   C8x C    17.6373  -21.0000
            8   C8x C    18.8497  -20.3000
            9   C8x C    18.8497  -18.9000
            10  C8y C    17.6373  -18.2000
            11  C1b C    17.6373  -16.8000
            12  N1c N    18.8518  -16.0988
            13  C1b C    20.0483  -16.7898
            14  C8y C    21.2351  -16.1046
            15  C8x C    22.4266  -16.7928
            16  C8x C    23.6391  -16.0929
            17  C8y C    23.6393  -14.6929
            18  C8x C    22.4478  -14.0048
            19  C8x C    21.2353  -14.7046
            20  C1d C    24.8641  -13.9858
            21  C1a C    26.0766  -13.2858
            22  C1a C    25.5667  -15.2026
            23  C1a C    24.1668  -12.7780
            24  C1a C    18.8518  -14.7002
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   20  22 1
            25   20  23 1
            26   12  24 1
///
ENTRY       D07597                      Drug
NAME        Butetamate (INN);
            Butethamate
FORMULA     C16H25NO2
EXACT_MASS  263.1885
MOL_WEIGHT  263.3752
REMARK      Chemical structure group: DG02930
EFFICACY    Antispasmodic, Bronchodilator
DBLINKS     CAS: 14007-64-8
            PubChem: 51091908
            LigandBox: D07597
            NIKKAJI: J8.470K
ATOM        19
            1   C8x C    10.1500  -16.8000
            2   C8x C    10.1500  -18.2000
            3   C8x C    11.3624  -18.9000
            4   C8x C    12.5749  -18.2000
            5   C8y C    12.5749  -16.8000
            6   C8x C    11.3624  -16.1000
            7   C1c C    13.8124  -16.1000
            8   C7a C    15.0249  -16.8000
            9   O7a O    16.2373  -16.1000
            10  C1b C    17.4497  -16.8000
            11  C1b C    18.6622  -16.1000
            12  N1c N    19.8746  -16.8000
            13  C1b C    21.0870  -16.1000
            14  C1a C    22.2995  -16.8000
            15  C1b C    13.8186  -14.7003
            16  C1a C    15.0125  -14.0177
            17  O6a O    15.0249  -18.1998
            18  C1b C    19.8746  -18.2000
            19  C1a C    21.0911  -18.9023
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  15 1
            16   15  16 1
            17    8  17 2
            18   12  18 1
            19   18  19 1
///
ENTRY       D07598                      Drug
NAME        Butoconazole (INN);
            Gynofort (TN)
FORMULA     C19H17Cl3N2S
EXACT_MASS  410.0178
MOL_WEIGHT  411.7757
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08065
            ATC code: G01AF15
            Chemical structure group: DG00444
            Product (DG00444): D00880<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 64872-76-0
            PubChem: 51091909
            ChEBI: 3240
            LigandBox: D07598
            NIKKAJI: J375.040J
ATOM        25
            1   C1c C    25.4100  -16.5900
            2   S2a S    25.4100  -17.9900
            3   C1b C    26.6000  -15.8900
            4   C1b C    24.2200  -15.8900
            5   C8y C    25.4100  -19.3200
            6   N4y N    27.8600  -16.5900
            7   C1b C    23.0300  -16.5900
            8   C8y C    24.2200  -20.0200
            9   C8y C    26.6000  -20.0900
            10  C8x C    28.9100  -15.6800
            11  C8x C    28.3500  -17.8500
            12  C8y C    21.8400  -15.8900
            13  C8x C    24.2200  -21.4200
            14  X   Cl   22.9600  -19.3200
            15  C8x C    26.6700  -21.4900
            16  X   Cl   27.7900  -19.3200
            17  C8x C    30.1000  -16.4500
            18  N5x N    29.6800  -17.8500
            19  C8x C    20.5800  -16.5900
            20  C8x C    21.8400  -14.4900
            21  C8x C    25.4100  -22.1200
            22  C8x C    19.3900  -15.8900
            23  C8x C    20.5800  -13.7900
            24  C8y C    19.3900  -14.4900
            25  X   Cl   18.2000  -13.7900
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2
///
ENTRY       D07599                      Drug
NAME        Butopiprine (INN)
FORMULA     C19H29NO3
EXACT_MASS  319.2147
MOL_WEIGHT  319.4385
EFFICACY    Antitussive
DBLINKS     CAS: 55837-15-5
            PubChem: 51091910
            LigandBox: D07599
            NIKKAJI: J264.911J
ATOM        23
            1   C8x C    11.6200  -17.9200
            2   C8x C    11.6200  -19.3200
            3   C8x C    12.8324  -20.0200
            4   C8x C    14.0449  -19.3200
            5   C8y C    14.0449  -17.9200
            6   C8x C    12.8324  -17.2200
            7   C1c C    15.2824  -17.2200
            8   C7a C    16.4949  -17.9200
            9   O7a O    17.7073  -17.2200
            10  C1b C    18.9197  -17.9200
            11  C1b C    20.1322  -17.2200
            12  O2a O    21.3446  -17.9200
            13  C1b C    22.5570  -17.2200
            14  C1b C    23.7695  -17.9200
            15  C1b C    24.9819  -17.2200
            16  C1a C    26.1944  -17.9200
            17  N1y N    15.2886  -15.8203
            18  O6a O    16.4949  -19.3198
            19  C1x C    16.4825  -15.1377
            20  C1x C    16.4884  -13.7377
            21  C1x C    15.2790  -13.0326
            22  C1x C    14.0851  -13.7152
            23  C1x C    14.0792  -15.1152
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    7  17 1
            18    8  18 2
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   17  23 1
///
ENTRY       D07600            Mixture   Drug
NAME        Ergotamine tartrate and anhydrous caffeine;
            Cafergot (TN);
            Migergot (TN)
COMPONENT   Ergotamine tartrate [DR:D00679], Anhydrous caffeine [DR:D00528]
REMARK      ATC code: N02CA52
            Product: D07600<US>
EFFICACY    Antimigraine
DBLINKS     PubChem: 96024449
///
ENTRY       D07601                      Drug
NAME        Butriptyline (INN);
            Evadyne (TN)
FORMULA     C21H27N
EXACT_MASS  293.2144
MOL_WEIGHT  293.4458
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA15
            Chemical structure group: DG00939
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 35941-65-2
            PubChem: 51091911
            LigandBox: D07601
            NIKKAJI: J349.742I J42.178B
ATOM        22
            1   C1x C    23.4500  -22.2600
            2   C8y C    22.6100  -21.1400
            3   C8y C    22.9600  -19.8100
            4   C1y C    24.2200  -19.2500
            5   C1x C    24.8500  -22.2600
            6   C8y C    25.4800  -19.8800
            7   C8y C    25.7600  -21.2100
            8   C8x C    21.9100  -18.8300
            9   C8x C    20.5800  -19.2500
            10  C8x C    20.2300  -20.5800
            11  C8x C    21.2800  -21.5600
            12  C8x C    27.0900  -21.6300
            13  C8x C    28.1400  -20.7200
            14  C8x C    27.8600  -19.3200
            15  C8x C    26.5300  -18.9000
            16  C1b C    24.2200  -17.7800
            17  C1c C    25.4800  -17.0800
            18  C1b C    25.4800  -15.6800
            19  N1c N    26.6700  -14.9800
            20  C1a C    27.8600  -15.7500
            21  C1a C    26.6700  -13.5800
            22  C1a C    26.6700  -17.7800
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   17  22 1
///
ENTRY       D07602                      Drug
NAME        Cadexomer (INN)
REMARK      Product (mixture): D03283<JP>
EFFICACY    Wound healing (topical)
COMMENT     Carboxymethylated microspheres produced by reaction of partially hydrolysed starch with epichlorhydrine; slowly degradable by amylase
DBLINKS     CAS: 88649-88-1
            PubChem: 51091912
///
ENTRY       D07603                      Drug
NAME        Caffeine citrate (USP);
            Cafcit (TN)
FORMULA     C8H10N4O2. C6H8O7
EXACT_MASS  386.1074
MOL_WEIGHT  386.3141
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01612  Xanthine-type central nervous system stimulant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: D11AX26 N06BC01
            Chemical structure group: DG00974
            Product (DG00974): D00528<JP> D01453<JP> D07603<US>
EFFICACY    Stimulant (central), Analeptic, Adenosine receptor antagonist, Phosphodiesterase inhibitor
COMMENT     Xanthine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2A [HSA:135] [KO:K04266]
            PDE [HSA:5153 5138 5139 5140 5141 5142 5143 5144 8654] [KO:K13755 K18283 K19021 K13296 K13293 K13762]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576], CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 69-22-7
            PubChem: 51091913
            LigandBox: D07603
            NIKKAJI: J535.358K
ATOM        27
            1   C8y C    16.7313   -7.4914
            2   C8y C    16.7313   -8.9615
            3   C8y C    17.9214   -6.7913
            4   N4y N    15.4712   -7.0713
            5   N4y N    17.9214   -9.5915
            6   N5x N    15.4712   -9.3815
            7   N4y N    19.1815   -7.5614
            8   O5x O    17.9214   -5.4612
            9   C8x C    14.6311   -8.2614
            10  C1a C    14.9811   -5.7412
            11  C8y C    19.1815   -8.8915
            12  C1a C    17.9214  -11.0617
            13  C1a C    20.3716   -6.8613
            14  O5x O    20.4416   -9.5915
            15  C1d C    27.5800   -7.6300
            16  C1b C    26.3900   -8.3300
            17  C1b C    28.7700   -8.3300
            18  C6a C    28.2800   -6.4400
            19  O1a O    26.8800   -6.4400
            20  C6a C    25.2000   -7.7000
            21  C6a C    28.7700   -9.7300
            22  O6a O    27.5800   -5.2500
            23  O6a O    29.6800   -6.4400
            24  O6a O    23.9400   -8.4000
            25  O6a O    25.2000   -6.3000
            26  O6a O    30.0300  -10.4300
            27  O6a O    27.5800  -10.4300
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14    6   9 2
            15    7  11 1
            16   15  16 1
            17   15  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   17  21 1
            22   18  22 1
            23   18  23 2
            24   20  24 1
            25   20  25 2
            26   21  26 1
            27   21  27 2
///
ENTRY       D07604                      Drug
NAME        Calcium Bromolactobionate;
            Nervolta (TN)
FORMULA     (C12H21O12)2. 2Br. 2Ca
EXACT_MASS  951.9685
MOL_WEIGHT  954.5399
EFFICACY    Sedative
DBLINKS     CAS: 33659-28-8
            PubChem: 51091914
            LigandBox: D07604
            NIKKAJI: J311.452J
ATOM        52
            1   Z   Ca   37.0481  -29.3948 #2+
            2   X   Br   34.7577  -30.6812 #-
            3   X   Br   40.0531  -30.6100 #-
            4   Z   Ca   31.4061  -25.7378 #2+
            5   C1c C    24.4300  -25.6900
            6   C1c C    25.6200  -25.0600
            7   C1c C    23.2400  -24.9900
            8   C1b C    21.9800  -25.6900
            9   O1a O    20.7900  -24.9900
            10  O1a O    23.2400  -23.5900
            11  C1c C    26.8100  -25.6900
            12  C6a C    28.0700  -24.9900
            13  O6a O    29.2600  -25.6900 #-
            14  O6a O    28.0700  -23.5900
            15  C1y C    23.2400  -27.8600
            16  O2x O    22.0500  -27.1600
            17  C1y C    23.2400  -29.1900
            18  C1y C    20.8600  -27.8600
            19  C1y C    22.0500  -29.8900
            20  O1a O    24.5000  -29.8900
            21  C1y C    20.8600  -29.1900
            22  C1b C    19.6000  -27.1600
            23  O1a O    22.0500  -31.2900
            24  O1a O    19.6000  -29.8900
            25  O1a O    18.4100  -27.8600
            26  O2a O    24.4300  -27.1600
            27  O1a O    25.6200  -23.5900
            28  O1a O    26.8100  -27.1600
            29  C1c C    24.4300  -25.6900
            30  C1c C    25.6200  -25.0600
            31  C1c C    26.8100  -25.6900
            32  C6a C    28.0700  -24.9900
            33  O6a O    29.2600  -25.6900 #-
            34  O6a O    28.0700  -23.5900
            35  O1a O    26.8100  -27.1600
            36  O1a O    25.6200  -23.5900
            37  C1c C    23.2400  -24.9900
            38  C1b C    21.9800  -25.6900
            39  O1a O    20.7900  -24.9900
            40  O1a O    23.2400  -23.5900
            41  O2a O    24.4300  -27.1600
            42  C1y C    23.2400  -27.8600
            43  O2x O    22.0500  -27.1600
            44  C1y C    20.8600  -27.8600
            45  C1y C    20.8600  -29.1900
            46  O1a O    19.6000  -29.8900
            47  C1y C    22.0500  -29.8900
            48  C1y C    23.2400  -29.1900
            49  O1a O    24.5000  -29.8900
            50  O1a O    22.0500  -31.2900
            51  C1b C    19.6000  -27.1600
            52  O1a O    18.4100  -27.8600
BOND        48
            1     5   6 1
            2     5   7 1
            3     7   8 1
            4     8   9 1
            5     7  10 1 #Up
            6     6  11 1
            7    11  12 1
            8    12  13 1
            9    12  14 2
            10   15  16 1
            11   15  17 1
            12   16  18 1
            13   17  19 1
            14   17  20 1 #Down
            15   18  21 1
            16   18  22 1 #Up
            17   19  23 1 #Up
            18   21  24 1 #Up
            19   22  25 1
            20   19  21 1
            21   15  26 1 #Up
            22    5  26 1 #Down
            23    6  27 1 #Down
            24   11  28 1 #Down
            25   29  30 1
            26   29  37 1
            27   37  38 1
            28   38  39 1
            29   37  40 1 #Up
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   42  43 1
            35   42  48 1
            36   43  44 1
            37   48  47 1
            38   48  49 1 #Down
            39   44  45 1
            40   44  51 1 #Up
            41   47  50 1 #Up
            42   45  46 1 #Up
            43   51  52 1
            44   47  45 1
            45   42  41 1 #Up
            46   29  41 1 #Down
            47   30  36 1 #Down
            48   31  35 1 #Down
BRACKET     1    17.3600  -31.9200   17.3600  -22.6800
            1    30.0300  -22.6800   30.0300  -31.9200
            1  2
  ORIGINAL  1    5   6  11  12  13  14  28  27   7   8   9  10  26  15  16  18
            1   21  24  19  17  20  23  22  25
  REPEAT    1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51  52
///
ENTRY       D07605                      Drug
NAME        Calcium pidolate;
            Ibercal (TN)
FORMULA     (C5H6NO3)2. Ca
EXACT_MASS  296.0321
MOL_WEIGHT  296.2901
EFFICACY    Supplement (calcium)
DBLINKS     CAS: 31377-05-6
            PubChem: 51091915
            LigandBox: D07605
            NIKKAJI: J278.104B
ATOM        19
            1   Z   Ca   19.2345  -11.1591 #2+
            2   C5x C    10.9200  -11.0600
            3   C1x C    11.3400  -12.3900
            4   C1x C    12.7400  -12.3900
            5   C1y C    13.1600  -11.0600
            6   N1x N    12.0400  -10.2200
            7   O5x O     9.5900  -10.6400
            8   C6a C    14.3500  -10.3600
            9   O6a O    15.5400  -11.0600 #-
            10  O6a O    14.3500   -8.9600
            11  C5x C    10.9200  -11.0600
            12  C1x C    11.3400  -12.3900
            13  C1x C    12.7400  -12.3900
            14  C1y C    13.1600  -11.0600
            15  N1x N    12.0400  -10.2200
            16  C6a C    14.3500  -10.3600
            17  O6a O    15.5400  -11.0600 #-
            18  O6a O    14.3500   -8.9600
            19  O5x O     9.5900  -10.6400
BOND        18
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     2   7 2
            7     8   9 1
            8     5   8 1 #Down
            9     8  10 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   11  15 1
            15   11  19 2
            16   16  17 1
            17   14  16 1 #Down
            18   16  18 2
BRACKET     1     8.5400  -13.5100    8.5400   -7.5600
            1    16.8700   -7.5600   16.8700  -13.5100
            1  2
  ORIGINAL  1    2   3   4   5   6   8   9  10   7
  REPEAT    1   11  12  13  14  15  16  17  18  19
///
ENTRY       D07606                      Drug
NAME        Camostat (INN)
FORMULA     C20H22N4O5
EXACT_MASS  398.159
MOL_WEIGHT  398.4125
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01990  Serine protease inhibitor
REMARK      ATC code: B02AB04
            Chemical structure group: DG00165
            Product (DG00165): D01766<JP>
EFFICACY    Anti-inflammatory, Serine protease inhibitor
TARGET      serine proteases
INTERACTION  
DBLINKS     CAS: 59721-28-7
            PubChem: 51091916
            ChEBI: 135632
            LigandBox: D07606
            NIKKAJI: J23.287D
ATOM        29
            1   C8y C    19.9500  -16.8700
            2   C8x C    19.9500  -15.4700
            3   C8x C    18.7600  -14.7700
            4   C8y C    17.5000  -15.4700
            5   C8x C    17.5000  -16.8700
            6   C8x C    18.6900  -17.5700
            7   N1b N    16.3100  -14.7700
            8   C2c C    15.1200  -15.4700
            9   N2a N    13.8600  -14.7700
            10  N1a N    15.1200  -16.8700
            11  C7a C    21.1400  -17.5700
            12  O7a O    22.3300  -16.8700
            13  C8y C    23.5900  -17.5700
            14  O6a O    21.1400  -18.9700
            15  C8x C    24.7800  -16.8700
            16  C8x C    25.9700  -17.5700
            17  C8y C    25.9700  -18.9700
            18  C8x C    24.7800  -19.6700
            19  C8x C    23.5900  -18.9700
            20  C1b C    27.2300  -19.6700
            21  C7a C    28.4200  -18.9700
            22  O7a O    29.6100  -19.6700
            23  C1b C    30.8700  -18.9700
            24  C5a C    32.0600  -19.6700
            25  N1c N    33.2500  -18.9700
            26  C1a C    34.4400  -19.6700
            27  O6a O    28.4200  -17.5700
            28  O5a O    32.0600  -21.0700
            29  C1a C    33.2500  -17.5700
BOND        30
            1     1   2 2
            2    13  15 2
            3    15  16 1
            4    16  17 2
            5    17  18 1
            6    18  19 2
            7    19  13 1
            8     8   9 2
            9    17  20 1
            10    2   3 1
            11   20  21 1
            12    8  10 1
            13   21  22 1
            14    3   4 2
            15   22  23 1
            16    1  11 1
            17   23  24 1
            18    4   5 1
            19   24  25 1
            20   11  12 1
            21   25  26 1
            22    5   6 2
            23   21  27 2
            24   12  13 1
            25   24  28 2
            26    6   1 1
            27   25  29 1
            28   11  14 2
            29    4   7 1
            30    7   8 1
///
ENTRY       D07607                      Drug
NAME        Capreomycin (INN)
FORMULA     C19H30N12O6(R1)(R2)
SOURCE      Saccharothrix mutabilis subsp. capreolus [TAX:66854]
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Same as: C01790
            ATC code: J04AB30
            Chemical structure group: DG00641
EFFICACY    Antibacterial (tuberculostatic), Protein biosynthesis inhibitor
COMMENT     Mixture of Capreomycin IA and IB
            Capreomycin IA (CAS 37280-35-6) (R1 = -OH, R2 = -COCH2CH(NH2)(CH2)3NH2)
            Capreomycin IB (CAS 33490-33-4) (R 1= -H, R2 = -COCH2CH(NH2)(CH2)3NH2)
            Capreomycin IIA (CAS 62639-89-8) (R1 = -OH, R2 = -H)
            Capreomycin IIB (CAS 62639-90-1) (R1 = -H, R2 = -H)
            Natural product
            Polypeptide
TARGET      50S ribosomal subunit
            30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 11003-38-6
            PubChem: 51091917
            ChEBI: 3371
            NIKKAJI: J301.778H
ATOM        39
            1   C1y C    16.5327  -13.3355
            2   N1x N    17.7198  -12.6372
            3   C5x C    18.9767  -13.3355
            4   C1y C    20.1638  -12.6372
            5   N1x N    21.3508  -13.3355
            6   C5x C    22.5379  -12.6372
            7   C1y C    23.7250  -13.3355
            8   N1a N    24.9120  -12.6372
            9   C1b C    15.3457  -12.6372
            10  Z   R#   12.4129  -12.6372
            11  N1b N    14.1586  -13.3355
            12  C5x C    16.5327  -14.6622
            13  N1x N    17.7198  -15.3605
            14  C2y C    17.7198  -16.7571
            15  O5x O    15.3457  -15.3605
            16  O5x O    18.9767  -14.6622
            17  C1b C    20.1638  -11.2407
            18  O5x O    22.5379  -11.2407
            19  Z   R#   18.8369  -10.4024
            20  C1x C    23.7250  -14.6622
            21  N1x N    22.5379  -15.3605
            22  C5x C    22.5379  -16.7571
            23  C1y C    21.3508  -17.4553
            24  O5x O    23.7250  -17.4553
            25  N1x N    20.1638  -16.7571
            26  C5x C    18.9767  -17.4553
            27  O5x O    18.9765  -18.8519
            28  C1y C    21.3508  -19.1312
            29  N1x N    20.1638  -19.7596
            30  C1y C    20.1638  -21.1562
            31  N2x N    21.3508  -21.8545
            32  C2x C    22.5379  -21.1562
            33  C1x C    22.5379  -19.7596
            34  N1a N    18.9767  -21.8545
            35  C2b C    16.5327  -17.4553
            36  N1b N    15.3457  -16.7571
            37  C5a C    14.1586  -17.5252
            38  N1a N    12.9715  -16.8269
            39  O5a O    14.1586  -18.9217
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1 #Up
            8    10  11 1
            9     9  11 1
            10    1   9 1 #Up
            11    1  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 2
            15    3  16 2
            16    4  17 1 #Up
            17    6  18 2
            18   17  19 1
            19    7  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  14 1
            27   26  27 2
            28   23  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   28  33 1
            35   30  34 1
            36   14  35 2
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   37  39 2
///
ENTRY       D07608                      Drug
NAME        Carazolol (INN);
            Conducton (TN);
            Suacron [veterinary] (TN)
FORMULA     C18H22N2O2
EXACT_MASS  298.1681
MOL_WEIGHT  298.3795
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01462  beta2-Adrenergic receptor antagonist
EFFICACY    Stress management agent (veterinary), beta2-Adrenergic receptor antagonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 57775-29-8
            PubChem: 51091918
            LigandBox: D07608
            NIKKAJI: J12.594F
ATOM        22
            1   C1b C    20.9300  -15.4700
            2   C1c C    22.1900  -16.1700
            3   C1b C    23.3800  -15.4700
            4   N1b N    24.5700  -16.1700
            5   C1c C    25.8300  -15.4700
            6   C1a C    27.0200  -16.1700
            7   O1a O    22.1900  -17.5700
            8   C1a C    25.8300  -14.0700
            9   O2a O    19.7293  -16.1899
            10  C8y C    19.7293  -17.5899
            11  C8y C    18.5335  -18.2801
            12  C8y C    18.5333  -19.6801
            13  C8x C    19.7457  -20.3803
            14  C8x C    20.9415  -19.6901
            15  C8x C    20.9416  -18.2901
            16  C8y C    17.2020  -17.8473
            17  C8y C    16.3790  -18.9799
            18  N4x N    17.2018  -20.1126
            19  C8x C    16.6328  -16.5683
            20  C8x C    15.2404  -16.4218
            21  C8x C    14.4174  -17.5543
            22  C8x C    14.9867  -18.8334
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     5   8 1
            8     1   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
///
ENTRY       D07609                      Drug
NAME        Carbaethopendecine bromide;
            Septonex (TN)
FORMULA     C21H44NO2. Br
EXACT_MASS  421.2555
MOL_WEIGHT  422.4836
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 10567-02-9
            PubChem: 51091919
            LigandBox: D07609
            NIKKAJI: J410.883C
ATOM        25
            1   C1a C    10.6400  -17.8500
            2   C1b C    11.8524  -17.1500
            3   C1b C    13.0649  -17.8500
            4   C1b C    14.2773  -17.1500
            5   C1b C    15.4897  -17.8500
            6   C1b C    16.7022  -17.1500
            7   C1b C    17.9146  -17.8500
            8   C1b C    19.1270  -17.1500
            9   C1b C    20.3395  -17.8500
            10  C1b C    21.5519  -17.1500
            11  C1b C    22.7644  -17.8500
            12  C1b C    23.9768  -17.1500
            13  C1b C    25.1892  -17.8500
            14  C1b C    26.4017  -17.1500
            15  C1c C    26.4017  -15.7500
            16  C7a C    27.6053  -15.0550
            17  O6a O    28.7965  -15.7429
            18  O7a O    27.6054  -13.6502
            19  C1b C    28.7988  -12.9611
            20  C1a C    28.7988  -11.5611
            21  N1d N    25.1805  -15.0449 #+
            22  C1a C    23.9681  -14.3449
            23  C1a C    25.8831  -13.8279
            24  C1a C    24.4833  -16.2526
            25  X   Br   13.6500  -12.2500 #-
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   15  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 1
///
ENTRY       D07610                      Drug
NAME        Carbaldrate (INN);
            Basaljel (TN)
FORMULA     CH2AlNaO5. xH2O
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 41342-54-5
            PubChem: 51091920
///
ENTRY       D07611            Mixture   Drug
NAME        Simetride and anhydrous caffeine;
            Kyorin AP2 (TN)
COMPONENT   Simetride [DR:D01962], Anhydrous caffeine [DR:D00528]
REMARK      Therapeutic category: 1149
            Product: D07611<JP>
EFFICACY    Analgesic
DBLINKS     PubChem: 96024450
///
ENTRY       D07612                      Drug
NAME        Sodium salamidacetate;
            o-Carbamoylphenoxyacetic acid sodium salt;
            Clinit-n (TN)
FORMULA     C9H8NO4. Na
EXACT_MASS  217.0351
MOL_WEIGHT  217.1539
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     CAS: 3785-32-8
            PubChem: 51091921
            LigandBox: D07612
            NIKKAJI: J82.001F
ATOM        15
            1   Z   Na   31.8372  -18.6828 #+
            2   C8x C    22.6800  -18.6900
            3   C8x C    22.6800  -20.0900
            4   C8x C    23.9400  -20.7900
            5   C8x C    25.1300  -20.0900
            6   C8y C    25.1300  -18.6900
            7   C8y C    23.9400  -17.9900
            8   C5a C    23.9400  -16.5900
            9   N1a N    25.1300  -15.8900
            10  O5a O    22.6800  -15.8900
            11  O2a O    26.3200  -17.9900
            12  C1b C    27.5100  -18.6900
            13  C6a C    28.7000  -17.9900
            14  O6a O    29.9600  -18.6900 #-
            15  O6a O    28.7000  -16.5900
BOND        14
            1     5   6 1
            2     6   7 2
            3     7   2 1
            4     7   8 1
            5     2   3 2
            6     8   9 1
            7     3   4 1
            8     8  10 2
            9     4   5 2
            10    6  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       D07613                      Drug
NAME        Carbaryl (BAN);
            Carbaril;
            Flea and tick powder [veterinary] (TN)
FORMULA     C12H11NO2
EXACT_MASS  201.079
MOL_WEIGHT  201.2212
REMARK      Same as: C07491
EFFICACY    Insecticide
COMMENT     carbamate insecticide
            cholinesterase inhibitor
            veterinary medicine
DBLINKS     CAS: 63-25-2
            PubChem: 51091922
            ChEBI: 3390
            LigandBox: D07613
            NIKKAJI: J2.354J
ATOM        15
            1   C8y C    30.6914  -16.5639
            2   C8y C    29.5031  -17.2628
            3   C8y C    31.8796  -17.2628
            4   C8x C    30.6914  -15.1660
            5   O7a O    28.2450  -16.5639
            6   C8x C    29.5033  -18.6607
            7   C8x C    31.8796  -18.6607
            8   C8x C    33.1378  -16.5639
            9   C8x C    31.8796  -14.4670
            10  C7a C    27.0568  -17.2628
            11  C8x C    30.6914  -19.3597
            12  C8x C    33.1377  -15.1660
            13  N1b N    25.8686  -16.5639
            14  O6a O    27.0568  -18.6607
            15  C1a C    24.6104  -17.2628
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15    7  11 2
            16    9  12 1
///
ENTRY       D07614                      Drug
NAME        Carbenicillin (INN)
FORMULA     C17H18N2O6S
EXACT_MASS  378.0886
MOL_WEIGHT  378.3996
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C06869
            ATC code: J01CA03
            Chemical structure group: DG00519
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 4697-36-3
            PubChem: 51091923
            ChEBI: 3393
            LigandBox: D07614
            NIKKAJI: J3.066J
ATOM        26
            1   C1y C    25.2000  -18.2700
            2   C5x C    25.2000  -19.6700
            3   N1y N    26.5300  -19.6700
            4   C1y C    26.5300  -18.2700
            5   C1y C    27.8600  -20.0900
            6   C1z C    28.7000  -18.9700
            7   S2x S    27.8600  -17.8500
            8   C1a C    29.6800  -19.9500
            9   C1a C    29.6800  -17.9900
            10  C6a C    28.3500  -21.4900
            11  O6a O    29.7500  -21.4900
            12  O6a O    27.5100  -22.6100
            13  N1b N    24.0100  -17.5700
            14  C5a C    22.8200  -18.2700
            15  O5x O    24.0100  -20.3700
            16  O5a O    22.8200  -19.6700
            17  C1c C    21.5600  -17.5700
            18  C6a C    20.3700  -18.3400
            19  C8y C    21.5600  -16.1700
            20  O6a O    19.1100  -17.6400
            21  O6a O    20.3700  -19.7400
            22  C8x C    22.7500  -15.4000
            23  C8x C    22.7500  -14.0000
            24  C8x C    21.4900  -13.3000
            25  C8x C    20.3000  -14.0700
            26  C8x C    20.3000  -15.4700
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1
///
ENTRY       D07615                      Drug
NAME        Carbenoxolone (INN)
FORMULA     C34H50O7
EXACT_MASS  570.3557
MOL_WEIGHT  570.7566
REMARK      ATC code: A02BX01
            Chemical structure group: DG00024
EFFICACY    Anti-inflammatory, Anti-ulcerative
COMMENT     Glycyrrhetinic acid [CPD:C02283] derivative
TARGET      HSD11B1 [HSA:3290] [KO:K15680]
DBLINKS     CAS: 5697-56-3
            PubChem: 51091924
            PDB-CCD: CBO
            LigandBox: D07615
            NIKKAJI: J209.322G
ATOM        41
            1   C1x C    17.4421  -17.8029
            2   C1y C    17.4421  -19.1995
            3   C1z C    18.6991  -19.8978
            4   C1x C    18.6991  -17.1046
            5   C1z C    19.8862  -17.8029
            6   C1y C    19.8862  -19.1995
            7   C1x C    21.0733  -19.8978
            8   C1x C    22.2604  -19.1995
            9   C1y C    21.0733  -17.1046
            10  C1z C    22.2604  -17.8029
            11  C2x C    22.2604  -15.0096
            12  C5x C    21.0733  -15.7080
            13  C2y C    23.4474  -15.7080
            14  C1z C    23.4476  -17.1046
            15  C1x C    24.6347  -17.8029
            16  C1x C    25.8917  -17.1744
            17  C1y C    24.7045  -15.0795
            18  C1z C    25.8917  -15.7778
            19  C1x C    27.0788  -15.0795
            20  C1x C    27.0788  -13.7527
            21  C1z C    25.8917  -12.9845
            22  C1x C    24.7047  -13.6829
            23  C6a C    25.8917  -11.6578
            24  O6a O    24.7045  -10.9594
            25  O6a O    27.0788  -10.9594
            26  C1a C    27.0788  -12.2862
            27  O5x O    19.8862  -15.0096
            28  O7a O    16.2550  -19.8978
            29  C7a C    15.0678  -19.1995
            30  C1b C    13.8807  -19.8978
            31  C1b C    12.6936  -19.1995
            32  C6a C    11.5064  -19.8978
            33  O6a O    10.2495  -19.1995
            34  O6a O    15.0678  -17.8029
            35  O6a O    11.5064  -21.2945
            36  C1a C    25.8925  -14.6612
            37  C1a C    22.1213  -16.8263
            38  C1a C    19.8860  -16.4063
            39  C1a C    23.5174  -18.5012
            40  C1a C    18.0007  -21.4341
            41  C1a C    19.3275  -21.4341
BOND        45
            1    18  19 1
            2    19  20 1
            3    20  21 1
            4    21  22 1
            5    22  17 1
            6     3   6 1
            7    21  23 1 #Up
            8     5   4 1
            9    23  24 1
            10    4   1 1
            11   23  25 2
            12    9  10 1
            13   21  26 1 #Down
            14   10  14 1
            15   12  27 2
            16   13  11 2
            17    2  28 1 #Up
            18   11  12 1
            19   28  29 1
            20   12   9 1
            21   29  30 1
            22   30  31 1
            23   31  32 1
            24   32  33 1
            25    1   2 1
            26   29  34 2
            27   13  14 1
            28   32  35 2
            29   14  15 1
            30   18  36 1 #Up
            31   15  16 1
            32   16  18 1
            33   10  37 1 #Up
            34   17  13 1
            35    5  38 1 #Up
            36    5   6 1
            37    6   7 1
            38    7   8 1
            39   14  39 1 #Down
            40    8  10 1
            41    3  40 1
            42    9   5 1
            43    3  41 1
            44    2   3 1
            45   17  18 1
///
ENTRY       D07616                      Drug
NAME        Carbimazole (INN);
            Carbimazol henning (TN)
FORMULA     C7H10N2O2S
EXACT_MASS  186.0463
MOL_WEIGHT  186.2315
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      Same as: C07615
            ATC code: H03BB01
EFFICACY    Antithyroid, Thyroid hormone synthesis inhibitor
TARGET      TPO [HSA:7173] [KO:K00431]
INTERACTION  
DBLINKS     CAS: 22232-54-8
            PubChem: 51091925
            ChEBI: 617099
            LigandBox: D07616
            NIKKAJI: J11.419G
ATOM        12
            1   N4y N    24.7100  -17.3600
            2   C8y C    25.9000  -18.2000
            3   C8x C    23.5900  -18.2700
            4   C7a C    24.7100  -15.9600
            5   N4y N    25.4800  -19.5300
            6   S0  S    27.2300  -17.7100
            7   C8x C    24.0800  -19.5300
            8   O7a O    23.5200  -15.3300
            9   O6a O    25.9000  -15.2600
            10  C1a C    26.3200  -20.6500
            11  C1b C    22.2600  -16.0300
            12  C1a C    21.0700  -15.3300
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    5   7 1
///
ENTRY       D07617                      Drug
NAME        Carbinoxamine (INN)
FORMULA     C16H19ClN2O
EXACT_MASS  290.1186
MOL_WEIGHT  290.7879
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06871
            ATC code: R06AA08
            Chemical structure group: DG01095
            Product (DG01095): D01336<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 486-16-8
            PubChem: 51091926
            ChEBI: 3398
            LigandBox: D07617
            NIKKAJI: J6.006B
ATOM        20
            1   C8x C    27.7900  -18.9700
            2   C8x C    27.7900  -20.3700
            3   C8x C    26.6000  -21.0700
            4   C8x C    25.3400  -20.3700
            5   C8y C    25.3400  -18.9700
            6   N5x N    26.6000  -18.2700
            7   C8x C    22.9600  -20.3700
            8   C8y C    22.9600  -18.9700
            9   C1c C    24.1500  -18.2700
            10  C8x C    21.7000  -21.0700
            11  C8y C    20.5100  -20.3700
            12  C8x C    20.5100  -18.9700
            13  C8x C    21.7000  -18.2700
            14  X   Cl   19.3200  -21.0700
            15  O2a O    24.1500  -16.8700
            16  C1b C    25.4100  -16.1700
            17  C1b C    26.6000  -16.8700
            18  N1c N    27.7900  -16.1700
            19  C1a C    28.9800  -16.8700
            20  C1a C    27.7900  -14.7700
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       D07618                      Drug
NAME        Carbocisteine sodium salt;
            Mucopront (TN)
FORMULA     C5H8NO4S. Na
EXACT_MASS  201.0072
MOL_WEIGHT  201.1761
REMARK      ATC code: R05CB03
            Chemical structure group: DG01071
            Product (DG01071): D00175<JP>
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 49673-84-9
            PubChem: 51091927
            LigandBox: D07618
ATOM        12
            1   O6a O    28.4200  -17.5700 #-
            2   C6a C    27.2300  -18.2700
            3   C1b C    25.9000  -17.5700
            4   S2a S    24.7100  -18.2700
            5   C1b C    23.5200  -17.5700
            6   C1c C    22.2600  -18.2700
            7   C6a C    21.0700  -17.5700
            8   O6a O    19.8800  -18.2700
            9   O6a O    27.2300  -19.6700
            10  N1a N    22.2600  -19.6700
            11  O6a O    21.0700  -16.1700
            12  Z   Na   26.6000  -14.7000 #+
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     6  10 1 #Down
            10    7  11 2
///
ENTRY       D07619                      Drug
NAME        Carbocromen (INN);
            Chromonar
FORMULA     C20H27NO5
EXACT_MASS  361.1889
MOL_WEIGHT  361.4321
REMARK      ATC code: C01DX05
            Chemical structure group: DG00234
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 804-10-4
            PubChem: 51091928
            LigandBox: D07619
            NIKKAJI: J7.099H
ATOM        26
            1   C8y C    27.1600  -16.8700
            2   C8y C    27.1600  -18.2700
            3   C8y C    25.9700  -18.9700
            4   O7x O    25.9700  -16.1700
            5   C8y C    24.7100  -16.8700
            6   C8y C    24.7100  -18.2700
            7   C8x C    23.5200  -18.9700
            8   C8x C    22.3300  -18.2700
            9   C8y C    22.3300  -16.8700
            10  C8x C    23.5200  -16.1700
            11  O2a O    21.0700  -16.1700
            12  C1b C    19.8800  -16.8700
            13  C7a C    18.6900  -16.1700
            14  O7a O    17.5000  -16.8700
            15  C1b C    16.2400  -16.1700
            16  C1a C    15.0500  -16.8700
            17  C1b C    28.3500  -18.9700
            18  C1b C    29.6100  -18.2700
            19  N1c N    30.8000  -18.9700
            20  C1b C    31.9900  -18.2700
            21  C1a C    33.2500  -18.9700
            22  O6a O    28.3500  -16.1700
            23  O6a O    18.6900  -14.7700
            24  C1a C    25.9700  -20.3700
            25  C1b C    30.8000  -20.3700
            26  C1a C    31.9900  -21.0700
BOND        27
            1    12  13 1
            2     1   2 1
            3    13  14 1
            4     2   3 2
            5    14  15 1
            6     3   6 1
            7    15  16 1
            8     5   4 1
            9     2  17 1
            10    5   6 2
            11   17  18 1
            12    6   7 1
            13   18  19 1
            14    7   8 2
            15   19  20 1
            16    8   9 1
            17   20  21 1
            18    9  10 2
            19    1  22 2
            20   10   5 1
            21   13  23 2
            22    4   1 1
            23    3  24 1
            24    9  11 1
            25   19  25 1
            26   25  26 1
            27   11  12 1
///
ENTRY       D07620                      Drug
NAME        Carfentanil (INN)
FORMULA     C24H30N2O3
EXACT_MASS  394.2256
MOL_WEIGHT  394.5066
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Chemical structure group: DG01339
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 59708-52-0
            PubChem: 96024451
            ChEBI: 61084
            LigandBox: D07620
            NIKKAJI: J18.086F
ATOM        29
            1   C8x C    17.0100  -27.4400
            2   C8x C    17.0100  -28.8400
            3   C8x C    18.2000  -29.5400
            4   C8x C    19.4600  -28.8400
            5   C8y C    19.4600  -27.4400
            6   C8x C    18.2000  -26.6700
            7   N1c N    20.7200  -26.6700
            8   C1z C    21.9800  -27.4400
            9   C1x C    21.9800  -28.8400
            10  C1x C    23.1700  -29.5400
            11  N1y N    24.4300  -28.8400
            12  C1x C    24.4300  -27.4400
            13  C1x C    23.1700  -26.6700
            14  C1b C    25.6900  -29.5400
            15  C1b C    26.8800  -28.8400
            16  C8y C    28.1400  -29.5400
            17  C5a C    20.7200  -25.2700
            18  O5a O    19.4600  -24.5700
            19  C1b C    21.9800  -24.5700
            20  C1a C    23.1700  -25.2700
            21  C7a C    21.3500  -28.5600
            22  O7a O    21.3500  -29.9600
            23  C1a C    20.1376  -30.6600
            24  O6a O    19.9957  -28.2052
            25  C8x C    28.1631  -30.9398
            26  C8x C    29.3869  -31.6197
            27  C8x C    30.5876  -30.8998
            28  C8x C    30.5645  -29.5000
            29  C8x C    29.3407  -28.8201
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18    7  17 1
            19   17  18 2
            20   17  19 1
            21   19  20 1
            22    8  21 1
            23   21  22 1
            24   22  23 1
            25   21  24 2
            26   16  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   16  29 1
///
ENTRY       D07621                      Drug
NAME        Carindacillin (INN);
            Carbenicillin indanyl
FORMULA     C26H26N2O6S
EXACT_MASS  494.1512
MOL_WEIGHT  494.5594
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA05
            Chemical structure group: DG00521
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 35531-88-5
            PubChem: 51091929
            ChEBI: 52015
            LigandBox: D07621
            NIKKAJI: J17.439D
ATOM        35
            1   C1y C    26.9500  -18.2000
            2   C5x C    26.9500  -19.6000
            3   N1y N    28.3500  -19.6000
            4   C1y C    28.3500  -18.2000
            5   C1y C    29.6800  -20.0200
            6   C1z C    30.5200  -18.9000
            7   S2x S    29.6800  -17.7800
            8   C1a C    31.5000  -19.8800
            9   C1a C    31.5000  -17.9200
            10  C6a C    30.1000  -21.3500
            11  O6a O    31.5000  -21.3500
            12  O6a O    29.3300  -22.5400
            13  N1b N    25.7600  -17.5000
            14  C5a C    24.5000  -18.2000
            15  O5x O    25.7600  -20.3000
            16  C1c C    23.3100  -17.5000
            17  C7a C    22.1200  -18.2000
            18  O5a O    24.5000  -19.6000
            19  O7a O    20.9300  -17.5000
            20  O6a O    22.1200  -19.6000
            21  C8y C    19.7400  -18.2000
            22  C8y C    23.3100  -16.1000
            23  C8x C    24.5000  -15.4000
            24  C8x C    24.5000  -14.0000
            25  C8x C    23.3100  -13.3000
            26  C8x C    22.1200  -14.0000
            27  C8x C    22.1200  -15.4000
            28  C8x C    18.5500  -17.5000
            29  C8y C    17.2900  -18.2000
            30  C8y C    17.2900  -19.6000
            31  C8x C    18.4800  -20.3000
            32  C8x C    19.7400  -19.6000
            33  C1x C    15.9600  -17.7800
            34  C1x C    15.1900  -18.9000
            35  C1x C    15.9600  -20.0200
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   21  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   21  32 1
            36   29  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1
///
ENTRY       D07622                      Drug
NAME        Carmellose (JP18/NF/INN);
            Croscarmellose (INN);
            Carboxymethylcellulose;
            CMC;
            Intrasite gel (TN)
FORMULA     C6H12O6. C2H4O2
EXACT_MASS  240.0845
MOL_WEIGHT  240.2078
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Chemical structure group: DG01772
            Product (DG01772): D01544<JP>
EFFICACY    Laxative, Pharmaceutic aid (suspending, tablet excipient, viscosity-increasing)
COMMENT     bulk-forming
INTERACTION  
DBLINKS     CAS: 9000-11-7
            PubChem: 51091930
            ChEBI: 85146
            LigandBox: D07622
ATOM        16
            1   C4a C    24.0800  -18.3400
            2   C1c C    22.8900  -17.6400
            3   C1c C    21.6300  -18.3400
            4   C1c C    20.4400  -17.6400
            5   C1c C    19.2500  -18.3400
            6   C1b C    17.9900  -17.6400
            7   O1a O    16.8000  -18.3400
            8   O4a O    24.0800  -19.7400
            9   O1a O    22.8900  -16.2400
            10  O1a O    21.6300  -19.7400
            11  O1a O    20.4400  -16.2400
            12  O1a O    19.2500  -19.7400
            13  C6a C    27.7200  -17.5700
            14  C1a C    28.9100  -18.2700
            15  O6a O    26.4600  -18.2700
            16  O6a O    27.7200  -16.1700
BOND        14
            1     2   3 1
            2     1   8 2
            3     2   9 1
            4     3   4 1
            5     3  10 1
            6     4  11 1
            7     4   5 1
            8     5  12 1
            9     1   2 1
            10    5   6 1
            11    6   7 1
            12   13  14 1
            13   13  15 1
            14   13  16 2
///
ENTRY       D07623                      Drug
NAME        Carpipramine (INN)
FORMULA     C28H38N4O
EXACT_MASS  446.3046
MOL_WEIGHT  446.6275
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      Chemical structure group: DG01312
EFFICACY    Antidepressant
COMMENT     Tricyclic antidepressant, Iminodibenzyl derivative
INTERACTION  
DBLINKS     CAS: 5942-95-0
            PubChem: 51091931
            LigandBox: D07623
            NIKKAJI: J8.595B
ATOM        33
            1   C1x C    20.5800  -22.6100
            2   C8y C    19.7400  -21.4900
            3   C8y C    20.0900  -20.1600
            4   N1y N    21.3500  -19.5300
            5   C1x C    21.9800  -22.6100
            6   C8y C    22.5400  -20.1600
            7   C8y C    22.8200  -21.5600
            8   C8x C    19.0400  -19.1800
            9   C8x C    17.7100  -19.5300
            10  C8x C    17.3600  -20.9300
            11  C8x C    18.4100  -21.9100
            12  C8x C    24.1500  -21.9800
            13  C8x C    25.2000  -21.0700
            14  C8x C    24.9200  -19.6700
            15  C8x C    23.5900  -19.2500
            16  C1b C    21.3500  -18.1300
            17  C1b C    22.5400  -17.4300
            18  C1b C    23.7300  -18.1300
            19  N1y N    24.9200  -17.4300
            20  C1x C    26.1100  -18.1300
            21  C1x C    27.3000  -17.4300
            22  C1z C    27.3000  -16.0300
            23  C1x C    26.1100  -15.4000
            24  C1x C    24.9200  -16.1000
            25  N1y N    28.4900  -15.3300
            26  C1x C    29.7500  -16.0300
            27  C1x C    30.9400  -15.3300
            28  C1x C    30.9400  -13.9300
            29  C1x C    29.6800  -13.2300
            30  C1x C    28.4900  -13.9300
            31  C5a C    28.4900  -17.2900
            32  O5a O    28.4900  -18.6900
            33  N1a N    29.8200  -16.8000
BOND        37
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   22  31 1
            36   31  32 2
            37   31  33 1
///
ENTRY       D07624                      Drug
NAME        Carteolol (INN)
FORMULA     C16H24N2O3
EXACT_MASS  292.1787
MOL_WEIGHT  292.3734
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C06874
            ATC code: C07AA15 S01ED05
            Chemical structure group: DG00308
            Product (DG00308): D00599<JP/US>
            Product (mixture): D10804<JP>
EFFICACY    Antiglaucoma, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 51781-06-7
            PubChem: 51091932
            ChEBI: 3437
            LigandBox: D07624
            NIKKAJI: J13.087G
ATOM        21
            1   C1x C    19.3200  -18.8300
            2   C5x C    19.3200  -20.2300
            3   N1x N    20.5800  -21.0000
            4   C8y C    21.7700  -20.2300
            5   C8y C    21.7700  -18.8300
            6   C1x C    20.5800  -18.1300
            7   C8x C    23.0300  -21.0000
            8   C8x C    24.2200  -20.2300
            9   C8x C    24.2200  -18.8300
            10  C8y C    23.0300  -18.1300
            11  O5x O    18.1300  -21.0000
            12  O2a O    23.0300  -16.7300
            13  C1b C    24.2200  -16.0300
            14  C1c C    25.4100  -16.7300
            15  C1b C    26.6000  -16.0300
            16  O1a O    25.4100  -18.1300
            17  N1b N    27.7900  -16.7300
            18  C1d C    28.9800  -16.0300
            19  C1a C    30.1700  -15.3300
            20  C1a C    29.6800  -17.2900
            21  C1a C    28.2800  -14.8400
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    2  11 2
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       D07625                      Drug
NAME        Carumonam (INN);
            CRMN
FORMULA     C12H14N6O10S2
EXACT_MASS  466.0213
MOL_WEIGHT  466.4038
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DF02
            Chemical structure group: DG00590
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 87638-04-8
            PubChem: 51091933
            LigandBox: D07625
            NIKKAJI: J23.309I
ATOM        30
            1   C2c C    15.7500  -23.3100
            2   C5a C    16.9400  -24.0100
            3   C8y C    14.4900  -24.0100
            4   N1b N    18.1300  -23.3100
            5   C1y C    19.3200  -24.0100
            6   O5a O    16.9400  -25.4100
            7   C8x C    13.3881  -23.2143
            8   S2x S    12.2490  -24.0282
            9   C8y C    12.7081  -25.3692
            10  N5x N    14.1094  -25.3316
            11  N1a N    11.9124  -26.4711
            12  N2b N    15.7500  -21.9100
            13  O2a O    16.9400  -21.2100
            14  C5x C    19.3200  -25.4100
            15  N1y N    20.7200  -25.4100
            16  C1y C    20.7200  -24.0100
            17  S4a S    21.7000  -26.4600
            18  O5x O    18.3400  -26.3900
            19  O1d O    22.7500  -25.4100
            20  O1d O    20.7200  -27.4400
            21  O1d O    22.7500  -27.4400
            22  C1b C    16.9400  -19.8100
            23  C1b C    21.7099  -23.0201
            24  O7a O    23.0999  -23.0116
            25  C7a C    23.7847  -21.8089
            26  N1a N    25.1994  -21.8700
            27  O6a O    23.0947  -20.6306
            28  C6a C    18.1524  -19.1100
            29  O6a O    19.3479  -19.8004
            30  O6a O    18.1525  -17.7102
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     5   4 1 #Up
            5     2   6 2
            6     3   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    9  11 1
            12    1  12 2
            13   12  13 1
            14    5  14 1
            15   14  15 1
            16   15  16 1
            17    5  16 1
            18   15  17 1
            19   14  18 2
            20   17  19 2
            21   17  20 2
            22   17  21 1
            23   13  22 1
            24   16  23 1 #Up
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   22  28 1
            30   28  29 1
            31   28  30 2
///
ENTRY       D07626                      Drug
NAME        Caspofungin (INN);
            Cancidas (TN)
FORMULA     C52H88N10O15
EXACT_MASS  1092.6431
MOL_WEIGHT  1093.3131
REMARK      ATC code: J02AX04
            Chemical structure group: DG00636
            Product (DG00636): D02501<JP/US>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
COMMENT     Echinocandins
TARGET      beta-1,3-glucan synthase [KO:K00706]
INTERACTION  
DBLINKS     CAS: 162808-62-0
            PubChem: 51091934
            ChEBI: 474180
            LigandBox: D07626
            NIKKAJI: J881.580A
ATOM        77
            1   C8x C    44.6600  -17.7100
            2   C8x C    44.6600  -19.1100
            3   C8y C    45.8500  -19.8100
            4   C8x C    47.1100  -19.1100
            5   C8x C    47.1100  -17.7100
            6   C8y C    45.8500  -17.0100
            7   O1a O    45.8500  -15.6100
            8   C1c C    45.8500  -21.2100
            9   C1c C    44.6600  -21.9100
            10  O1a O    47.0400  -21.9100
            11  C1c C    43.4000  -21.2100
            12  N1b N    43.4000  -19.8100
            13  C5a C    42.2100  -21.9100
            14  N1b N    42.2100  -23.3100
            15  O5a O    41.0200  -21.2100
            16  C1c C    41.0200  -24.0100
            17  C5a C    39.8300  -23.3100
            18  C1c C    41.0200  -25.4100
            19  C1b C    42.2100  -26.1100
            20  O1a O    39.8300  -26.1100
            21  C1b C    42.2100  -27.5100
            22  N1a N    43.4000  -28.2100
            23  N1y N    38.5700  -24.0100
            24  C1y C    37.3800  -23.3100
            25  O5a O    39.8300  -21.9100
            26  C5a C    37.3800  -21.9100
            27  O5a O    38.5700  -21.2100
            28  C1y C    36.3300  -24.2900
            29  C1x C    36.8900  -25.5500
            30  C1x C    38.2900  -25.4100
            31  N1b N    36.1900  -21.2100
            32  C5a C    42.2100  -19.1100
            33  C1y C    42.2100  -17.7100
            34  N1y N    41.0200  -17.0100
            35  C5a C    39.7600  -17.7100
            36  C1c C    38.5700  -17.0100
            37  O5a O    39.7600  -19.1100
            38  C1c C    38.5700  -15.6100
            39  C1a C    39.7600  -14.9100
            40  O1a O    37.3800  -14.9100
            41  C1x C    43.2600  -16.8000
            42  C1y C    42.7000  -15.4700
            43  C1x C    41.3000  -15.6800
            44  O5a O    41.0200  -19.8100
            45  O1a O    43.4000  -14.2800
            46  N1b N    37.3800  -17.7100
            47  C5a C    36.1900  -17.0100
            48  C1c C    35.0000  -17.7100
            49  O5a O    36.1900  -15.6100
            50  N1b N    33.8100  -17.0100
            51  C1b C    35.0000  -19.1100
            52  C1c C    34.0200  -20.0900
            53  C1c C    34.7900  -21.5600
            54  O1a O    32.6200  -20.3000
            55  N1b N    34.3000  -22.8900
            56  O1a O    35.0000  -23.9400
            57  O1a O    44.6600  -23.3100
            58  C5a C    32.6200  -17.7100
            59  O5a O    32.6200  -19.1100
            60  C1b C    31.4300  -17.0100
            61  C1b C    30.2400  -17.7100
            62  C1b C    29.0500  -17.0100
            63  C1b C    27.8600  -17.7100
            64  C1b C    26.6700  -17.0100
            65  C1b C    25.4800  -17.7100
            66  C1b C    24.2900  -17.0100
            67  C1b C    23.1000  -17.7100
            68  C1c C    21.9100  -17.0100
            69  C1b C    20.7200  -17.7100
            70  C1a C    21.9100  -15.6100
            71  C1c C    19.5300  -17.0100
            72  C1b C    18.3400  -17.7100
            73  C1a C    19.5300  -15.6100
            74  C1a C    17.1500  -17.0100
            75  C1b C    32.9000  -22.8900
            76  C1b C    32.2700  -24.1500
            77  N1a N    30.8700  -24.1500
BOND        80
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   11  12 1 #Up
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   16  14 1 #Up
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   18  20 1 #Up
            21   19  21 1
            22   21  22 1
            23   17  23 1
            24   23  24 1
            25   17  25 2
            26   24  26 1 #Up
            27   26  27 2
            28   24  28 1
            29   28  29 1
            30   29  30 1
            31   23  30 1
            32   26  31 1
            33   12  32 1
            34   33  32 1 #Up
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   35  37 2
            39   36  38 1
            40   38  39 1
            41   38  40 1 #Down
            42   33  41 1
            43   41  42 1
            44   42  43 1
            45   34  43 1
            46   32  44 2
            47   42  45 1 #Down
            48   36  46 1 #Up
            49   46  47 1
            50   47  48 1
            51   47  49 2
            52   48  50 1 #Down
            53   48  51 1
            54   51  52 1
            55   31  53 1
            56   52  53 1
            57   52  54 1 #Down
            58   53  55 1 #Down
            59   28  56 1 #Down
            60    9  57 1 #Up
            61   50  58 1
            62   58  59 2
            63   58  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   68  70 1
            74   69  71 1
            75   71  72 1
            76   71  73 1
            77   72  74 1
            78   55  75 1
            79   75  76 1
            80   76  77 1
///
ENTRY       D07627                      Drug
NAME        Cathine (INN);
            (+)-Norpseudoephedrine
FORMULA     C9H13NO
EXACT_MASS  151.0997
MOL_WEIGHT  151.2056
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Same as: C08300
            ATC code: A08AA07
            Chemical structure group: DG00106
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 492-39-7
            PubChem: 51091935
            ChEBI: 4109
            LigandBox: D07627
            NIKKAJI: J9.386F
ATOM        11
            1   C8y C    26.9500  -21.1400
            2   C1c C    28.2100  -20.4400
            3   C8x C    25.7600  -20.4400
            4   C8x C    26.9500  -22.5400
            5   C1c C    29.4000  -21.1400
            6   O1a O    28.2100  -19.0400
            7   C8x C    24.5700  -21.1400
            8   C8x C    25.7600  -23.2400
            9   N1a N    30.6600  -20.4400
            10  C1a C    29.4000  -22.5400
            11  C8x C    24.5700  -22.5400
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  11 1
///
ENTRY       D07628                      Drug
NAME        Cathine hydrochloride;
            d-Norpseudoephedrine hydrochloride;
            Antiadipositum X-112 (TN)
FORMULA     C9H13NO. HCl
EXACT_MASS  187.0764
MOL_WEIGHT  187.6666
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA07
            Chemical structure group: DG00106
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 2153-98-2
            PubChem: 51091936
            LigandBox: D07628
            NIKKAJI: J300.831B
ATOM        12
            1   X   Cl   34.0473  -21.8567
            2   C8y C    26.9500  -21.1400
            3   C1c C    28.2100  -20.4400
            4   C8x C    25.7600  -20.4400
            5   C8x C    26.9500  -22.5400
            6   C1c C    29.4000  -21.1400
            7   O1a O    28.2100  -19.0400
            8   C8x C    24.5700  -21.1400
            9   C8x C    25.7600  -23.2400
            10  N1a N    30.6600  -20.4400
            11  C1a C    29.4000  -22.5400
            12  C8x C    24.5700  -22.5400
BOND        11
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 1 #Down
            6     4   8 1
            7     5   9 2
            8     6  10 1
            9     6  11 1 #Up
            10    8  12 2
            11    9  12 1
///
ENTRY       D07629                      Drug
NAME        Cefacetrile (INN);
            Cephacetrile;
            Vetrimast [veterinary] (TN)
FORMULA     C13H13N3O6S
EXACT_MASS  339.0525
MOL_WEIGHT  339.3238
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB10
            Chemical structure group: DG00554
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 10206-21-0
            PubChem: 51091937
            LigandBox: D07629
            NIKKAJI: J9.817E
ATOM        23
            1   C1y C    24.2900  -16.5200
            2   N1y N    24.2900  -17.9200
            3   C2y C    25.4800  -18.6200
            4   C2y C    26.6700  -17.9200
            5   C1x C    26.6700  -16.5200
            6   S2x S    25.4800  -15.8200
            7   C1y C    22.8200  -16.5200
            8   C5x C    22.8200  -17.9200
            9   N1b N    21.6300  -15.8200
            10  C5a C    20.4400  -16.5200
            11  O5a O    20.4400  -17.9200
            12  O5x O    21.6300  -18.6200
            13  C1b C    19.1800  -15.8200
            14  C3b C    17.9900  -16.5200
            15  C1b C    27.9300  -18.6200
            16  O7a O    29.1200  -17.9200
            17  C7a C    30.3100  -18.6200
            18  C1a C    31.5000  -17.9200
            19  O6a O    30.3100  -20.0200
            20  C6a C    25.4800  -20.0200
            21  O6a O    24.2200  -20.7200
            22  O6a O    26.6700  -20.7200
            23  N3a N    16.8000  -17.2200
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21    3  20 1
            22   20  21 2
            23   20  22 1
            24   14  23 3
///
ENTRY       D07630                      Drug
NAME        Neurotropin (JAN);
            An extract from inflammatory rabbit skin inoculated by vaccinia virus;
            Neurotropin (TN)
REMARK      Therapeutic category: 1149 4420
            Product: D07630<JP>
EFFICACY    Anti-inflammatory, Antipruritic, Pain relief
DBLINKS     CAS: 57657-35-9
            PubChem: 96024452
///
ENTRY       D07631            Mixture   Drug
NAME        Ethyl piperidinoacetylaminobenzoate, magnesia alumina hydrate and precipitated calcium carbonate;
            Sulcain (TN)
COMPONENT   Ethyl piperidinoacetylaminobenzoate [DR:D01519], Magnesia alumina hydrate, Precipitated calcium carbonate [DR:D00932]
EFFICACY    Anesthetic (local)
DBLINKS     PubChem: 96024453
///
ENTRY       D07632            Mixture   Drug
NAME        Chondroitin sulfate sodium and sodium hyaluronate;
            Viscoat (TN)
COMPONENT   Chondroitin sulfate sodium [DR:D04078], Sodium hyaluronate [DR:D03354]
REMARK      Therapeutic category: 1319
            ATC code: S01KA51
            Product: D07632<JP>
EFFICACY    Ophthalmic surgery adjunct
DBLINKS     PubChem: 96024454
///
ENTRY       D07633            Mixture   Drug
NAME        Chondroitin sulfate sodium and FAD sodium;
            Chondroitin sulfate sodium and FAD sodium;
            Mucofadin (TN);
            Mucotear (TN)
COMPONENT   Chondroitin sulfate sodium [DR:D04078], Flavin adenine dinucleotide sodium [DR:D02011]
REMARK      Therapeutic category: 1319
            Product: D07633<JP>
EFFICACY    Corneal protection
DBLINKS     PubChem: 96024455
///
ENTRY       D07634                      Drug
NAME        Cefalonium (BAN);
            Cepravin dry cow (TN)
FORMULA     C20H18N4O5S2
EXACT_MASS  458.0719
MOL_WEIGHT  458.5107
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
COMMENT     beta-Lactams, cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 5575-21-3
            PubChem: 51091938
            LigandBox: D07634
            NIKKAJI: J10.564C
ATOM        31
            1   C1y C    24.2200  -17.3600
            2   C5x C    24.2200  -18.7600
            3   N1y N    25.6200  -18.7600
            4   C1y C    25.6200  -17.3600
            5   C2y C    26.8100  -19.4600
            6   C2y C    28.0700  -18.7600
            7   C1x C    28.0700  -17.3600
            8   S2x S    26.8100  -16.6600
            9   C6a C    26.8100  -20.8600
            10  O6a O    25.6200  -21.5600
            11  O6a O    28.0000  -21.5600 #-
            12  C1b C    29.2600  -19.4600
            13  N5y N    30.5200  -18.7600 #+
            14  C8x C    31.7100  -19.4600
            15  C8x C    32.9000  -18.7600
            16  C8y C    32.9000  -17.3600
            17  C8x C    31.7100  -16.6600
            18  C8x C    30.5200  -17.3600
            19  C5a C    34.1600  -16.6600
            20  O5a O    35.3500  -17.3600
            21  N1a N    34.1600  -15.2600
            22  O5x O    23.2400  -19.7400
            23  N1b N    23.0300  -16.6600
            24  C5a C    21.8400  -17.3600
            25  C1b C    20.6219  -16.6699
            26  C8y C    19.4405  -17.3650
            27  O5a O    21.8514  -18.7600
            28  S2x S    18.3219  -16.5447
            29  C8x C    17.2004  -17.3557
            30  C8x C    17.6252  -18.6729
            31  C8x C    19.0093  -18.6760
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 1
            9     4   8 1
            10    5   9 1
            11    9  10 2
            12    9  11 1
            13    6  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 2
            23   19  21 1
            24    2  22 2
            25    1  23 1 #Up
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
///
ENTRY       D07635                      Drug
NAME        Cefalotin (BAN);
            Cephalothin;
            Cefalotina fabra (TN)
FORMULA     C16H16N2O6S2
EXACT_MASS  396.045
MOL_WEIGHT  396.438
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C07761
            ATC code: J01DB03
            Chemical structure group: DG00549
            Product (DG00549): D00907<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 153-61-7
            PubChem: 51091939
            ChEBI: 124991
            PDB-CCD: CLS
            LigandBox: D07635
            NIKKAJI: J3.273E
ATOM        26
            1   C1y C    24.7800  -16.5200
            2   N1y N    24.7800  -17.9200
            3   C2y C    26.0400  -18.6200
            4   C2y C    27.2300  -17.9200
            5   C1x C    27.2300  -16.5200
            6   S2x S    26.0400  -15.8200
            7   C1y C    23.3800  -16.5200
            8   C5x C    23.3800  -17.9200
            9   N1b N    22.1900  -15.8200
            10  C5a C    21.0000  -16.5200
            11  O5a O    21.0000  -17.9200
            12  O5x O    22.1900  -18.6200
            13  C1b C    19.7400  -15.8200
            14  C1b C    28.4200  -18.6900
            15  C6a C    26.0400  -20.0200
            16  O6a O    24.7800  -20.7200
            17  O6a O    27.2300  -20.7200
            18  C8y C    18.5500  -16.5900
            19  O7a O    29.6800  -17.9900
            20  C7a C    30.8700  -18.6200
            21  C1a C    32.0600  -17.9900
            22  S2x S    17.3600  -15.7500
            23  C8x C    16.3100  -16.5900
            24  C8x C    16.7300  -17.9200
            25  C8x C    18.1300  -17.9200
            26  O6a O    30.8700  -20.0900
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2
///
ENTRY       D07636                      Drug
NAME        Cefapirin (BAN);
            Cephapirin;
            Metricure (TN)
FORMULA     C17H17N3O6S2
EXACT_MASS  423.0559
MOL_WEIGHT  423.4634
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      Same as: C06896
            ATC code: J01DB08
            Chemical structure group: DG00553
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 21593-23-7
            PubChem: 51091940
            ChEBI: 554446
            LigandBox: D07636
            NIKKAJI: J11.255K
ATOM        28
            1   C1y C    25.4800  -17.2200
            2   N1y N    25.4800  -18.6200
            3   C2y C    26.6700  -19.3200
            4   C2y C    27.8600  -18.6200
            5   C1x C    27.8600  -17.2200
            6   S2x S    26.6700  -16.5200
            7   C1y C    24.0800  -17.2200
            8   C5x C    24.0800  -18.6200
            9   N1b N    22.8200  -16.5200
            10  C5a C    21.6300  -17.2200
            11  O5a O    21.6300  -18.6200
            12  O5x O    22.8200  -19.3200
            13  C1b C    20.4400  -16.5200
            14  C1b C    29.1200  -19.3200
            15  C6a C    26.6700  -20.7200
            16  O6a O    25.4100  -21.4200
            17  O6a O    27.8600  -21.3500
            18  S2a S    19.1800  -17.2200
            19  O7a O    30.3100  -18.6200
            20  C7a C    31.5700  -19.3200
            21  C1a C    32.7600  -18.6200
            22  O6a O    31.5700  -20.7200
            23  C8y C    17.9900  -16.5200
            24  C8x C    17.9900  -15.1200
            25  C8x C    16.8000  -14.4200
            26  N5x N    15.5400  -15.1200
            27  C8x C    15.5400  -16.5200
            28  C8x C    16.8000  -17.2200
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
///
ENTRY       D07637                      Drug
NAME        Cephapirin benzathine (USP);
            Cefapirin benzathine;
            Cefa-Dri (TN)
FORMULA     (C17H17N3O6S2)2. C16H20N2
EXACT_MASS  1086.2744
MOL_WEIGHT  1087.2702
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB08
            Chemical structure group: DG00553
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 97468-37-6
            PubChem: 51091941
            LigandBox: D07637
ATOM        74
            1   C1y C    13.9300  -14.3500
            2   N1y N    13.9300  -15.7500
            3   C2y C    15.1200  -16.4500
            4   C2y C    16.3100  -15.7500
            5   C1x C    16.3100  -14.3500
            6   S2x S    15.1200  -13.6500
            7   C1y C    12.5300  -14.3500
            8   C5x C    12.5300  -15.7500
            9   N1b N    11.3400  -13.6500
            10  C5a C    10.1500  -14.3500
            11  O5a O    10.1500  -15.7500
            12  O5x O    11.3400  -16.4500
            13  C1b C     8.9600  -13.6500
            14  C1b C    17.5700  -16.4500
            15  C6a C    15.1200  -17.8500
            16  O6a O    13.8600  -18.5500
            17  O6a O    16.3100  -18.4800
            18  S2a S     7.7000  -14.3500
            19  O7a O    18.7600  -15.7500
            20  C7a C    20.0200  -16.4500
            21  C1a C    21.2100  -15.7500
            22  O6a O    20.0200  -17.8500
            23  C8y C     6.5100  -13.6500
            24  C8x C     6.5100  -12.2500
            25  C8x C     5.3200  -11.5500
            26  N5x N     4.0600  -12.2500
            27  C8x C     4.0600  -13.6500
            28  C8x C     5.3200  -14.3500
            29  C8x C    25.4100  -15.6800
            30  C8x C    25.4100  -14.2800
            31  C8x C    26.6000  -13.5800
            32  C8x C    27.8600  -14.2800
            33  C8y C    27.8600  -15.6800
            34  C8x C    26.6000  -16.3800
            35  C1b C    29.0500  -16.3800
            36  N1b N    30.3100  -15.6800
            37  C1b C    31.5000  -16.3800
            38  C1b C    32.6900  -15.6800
            39  N1b N    33.9500  -16.3800
            40  C1b C    35.1400  -15.6800
            41  C8y C    36.3300  -16.3800
            42  C8x C    37.5200  -15.6800
            43  C8x C    38.7800  -16.3800
            44  C8x C    38.7800  -17.7800
            45  C8x C    37.5900  -18.4800
            46  C8x C    36.3300  -17.7800
            47  C1y C    13.9300  -14.3500
            48  N1y N    13.9300  -15.7500
            49  C2y C    15.1200  -16.4500
            50  C2y C    16.3100  -15.7500
            51  C1x C    16.3100  -14.3500
            52  S2x S    15.1200  -13.6500
            53  C1b C    17.5700  -16.4500
            54  O7a O    18.7600  -15.7500
            55  C7a C    20.0200  -16.4500
            56  C1a C    21.2100  -15.7500
            57  O6a O    20.0200  -17.8500
            58  C6a C    15.1200  -17.8500
            59  O6a O    13.8600  -18.5500
            60  O6a O    16.3100  -18.4800
            61  C5x C    12.5300  -15.7500
            62  C1y C    12.5300  -14.3500
            63  N1b N    11.3400  -13.6500
            64  C5a C    10.1500  -14.3500
            65  O5a O    10.1500  -15.7500
            66  C1b C     8.9600  -13.6500
            67  S2a S     7.7000  -14.3500
            68  C8y C     6.5100  -13.6500
            69  C8x C     6.5100  -12.2500
            70  C8x C     5.3200  -11.5500
            71  N5x N     4.0600  -12.2500
            72  C8x C     4.0600  -13.6500
            73  C8x C     5.3200  -14.3500
            74  O5x O    11.3400  -16.4500
BOND        79
            1    29  30 2
            2    30  31 1
            3    31  32 2
            4    32  33 1
            5    33  34 2
            6    29  34 1
            7    33  35 1
            8    35  36 1
            9    36  37 1
            10   37  38 1
            11   38  39 1
            12   39  40 1
            13   40  41 1
            14   41  42 2
            15   42  43 1
            16   43  44 2
            17   44  45 1
            18   45  46 2
            19   41  46 1
            20    1   2 1
            21    2   3 1
            22    3   4 2
            23    4   5 1
            24    5   6 1
            25    1   6 1
            26    1   7 1
            27    7   8 1
            28    2   8 1
            29    7   9 1 #Up
            30    9  10 1
            31   10  11 2
            32    8  12 2
            33   10  13 1
            34    4  14 1
            35    3  15 1
            36   15  16 2
            37   15  17 1
            38   13  18 1
            39   14  19 1
            40   19  20 1
            41   20  21 1
            42   20  22 2
            43   18  23 1
            44   23  24 2
            45   24  25 1
            46   25  26 2
            47   26  27 1
            48   27  28 2
            49   23  28 1
            50   47  48 1
            51   48  49 1
            52   49  50 2
            53   50  51 1
            54   51  52 1
            55   47  52 1
            56   47  62 1
            57   62  61 1
            58   48  61 1
            59   62  63 1 #Up
            60   63  64 1
            61   64  65 2
            62   61  74 2
            63   64  66 1
            64   50  53 1
            65   49  58 1
            66   58  59 2
            67   58  60 1
            68   66  67 1
            69   53  54 1
            70   54  55 1
            71   55  56 1
            72   55  57 2
            73   67  68 1
            74   68  69 2
            75   69  70 1
            76   70  71 2
            77   71  72 1
            78   72  73 2
            79   68  73 1
BRACKET     1     3.0100  -19.8100    3.0100  -11.1300
            1    23.3100  -11.1300   23.3100  -19.8100
            1  2
  ORIGINAL  1    1   2   3   4   5   6  14  20  21  22  23  15  16  17   8   7
            1    9  10  11  13  18  24  25  26  27  28  29  12  19
  REPEAT    1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66  67  68  69  70  71  72  73  74  75  76
///
ENTRY       D07638                      Drug
NAME        Cefcapene (INN)
FORMULA     C17H19N5O6S2
EXACT_MASS  453.0777
MOL_WEIGHT  453.4927
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C21547
            ATC code: J01DD17
            Chemical structure group: DG00585
            Product (DG00585): D01680<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 135889-00-8
            PubChem: 51091942
            ChEBI: 131729
            LigandBox: D07638
            NIKKAJI: J402.887B
ATOM        30
            1   C1y C    24.9415  -17.9131
            2   N1y N    24.9415  -19.3181
            3   C2y C    26.2060  -20.0207
            4   C2y C    27.4005  -19.3181
            5   C1x C    27.4005  -17.9131
            6   S2x S    26.2060  -17.2105
            7   C1y C    23.6066  -17.9131
            8   C5x C    23.6066  -19.3181
            9   N1b N    22.3419  -17.2105
            10  C5a C    21.1475  -17.9131
            11  O5a O    21.1475  -19.3181
            12  O5x O    22.3419  -20.0207
            13  C2c C    19.9532  -17.2105
            14  C1b C    28.5948  -20.0207
            15  C8y C    18.7588  -17.9131
            16  O7a O    29.7892  -19.3181
            17  C7a C    31.0538  -20.0207
            18  C8x C    17.5644  -17.1402
            19  S2x S    16.4403  -17.9832
            20  C8y C    16.9321  -19.3181
            21  N5x N    18.3373  -19.2479
            22  N1a N    32.2481  -19.3181
            23  O6a O    31.0538  -21.3556
            24  C2b C    19.9532  -15.8053
            25  N1a N    16.0890  -20.4422
            26  C1b C    21.1475  -15.1027
            27  C1a C    21.1475  -13.6975
            28  C6a C    26.2228  -21.4049
            29  O6a O    27.4680  -22.1043
            30  O6a O    25.0360  -22.1094
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   17  22 1
            25   17  23 2
            26   13  24 2
            27   20  25 1
            28   24  26 1
            29   26  27 1
            30    3  28 1
            31   28  29 1
            32   28  30 2
///
ENTRY       D07639                      Drug
NAME        Cefditoren (INN)
FORMULA     C19H18N6O5S3
EXACT_MASS  506.0501
MOL_WEIGHT  506.5784
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C21546
            ATC code: J01DD16
            Chemical structure group: DG00584
            Product (DG00584): D01628<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 104145-95-1
            PubChem: 51091943
            ChEBI: 59343
            LigandBox: D07639
            NIKKAJI: J561.797I
ATOM        33
            1   C1y C    19.4965  -16.1243
            2   N1y N    19.4965  -17.5263
            3   C2y C    20.6881  -18.1571
            4   C2y C    21.8798  -17.5263
            5   C1x C    21.8798  -16.1243
            6   S2x S    20.6881  -15.4233
            7   C1y C    18.0945  -16.1243
            8   C5x C    18.0945  -17.5263
            9   N1b N    16.9029  -15.4233
            10  C5a C    15.6411  -16.1243
            11  O5a O    15.6411  -17.5263
            12  O5x O    16.9029  -18.1571
            13  C2c C    14.5195  -15.4233
            14  C2b C    23.0715  -18.1571
            15  C8y C    13.3279  -16.1243
            16  C2b C    24.3332  -17.5263
            17  C8x C    12.2063  -15.2831
            18  S2x S    11.0147  -16.0542
            19  C8y C    11.4353  -17.3860
            20  N5x N    12.8372  -17.4562
            21  C6a C    20.6881  -19.8395
            22  O6a O    19.4264  -20.5405
            23  O6a O    21.8798  -20.5405
            24  N2b N    14.5195  -14.0213
            25  N1a N    10.5240  -18.5076
            26  O2a O    15.6411  -13.3204
            27  C1a C    15.6411  -11.9185
            28  C8y C    24.3332  -16.1243
            29  C8y C    25.4547  -15.2831
            30  N5x N    25.0342  -13.9513
            31  C8x C    23.6323  -13.9513
            32  S2x S    23.2116  -15.2831
            33  C1a C    26.7536  -15.7000
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   13  24 2
            27   19  25 1
            28   24  26 1
            29   26  27 1
            30   16  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 1
            36   29  33 1
///
ENTRY       D07640                      Drug
NAME        Cefixime (USP);
            Cefixime hydrate (JP18);
            Cefixime trihydrate;
            Oroken (TN);
            Suprax (TN)
FORMULA     C16H15N5O7S2. 3H2O
EXACT_MASS  507.073
MOL_WEIGHT  507.4954
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Therapeutic category: 6132
            ATC code: J01DD08
            Chemical structure group: DG00577
            Product (DG00577): D07640<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Uncomplicated urinary tract infection [DS:H01176]
            Uncomplicated gonorrhea [DS:H00315]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 125110-14-7
            PubChem: 51091944
            LigandBox: D07640
ATOM        33
            1   C1y C    26.2500  -18.9700
            2   N1y N    26.2500  -20.3700
            3   C2y C    27.4400  -21.0700
            4   C2y C    28.6300  -20.3700
            5   C1x C    28.6300  -18.9700
            6   S2x S    27.4400  -18.2700
            7   C1y C    24.8500  -18.9700
            8   C5x C    24.8500  -20.3700
            9   N1b N    23.6600  -18.2700
            10  C5a C    22.4700  -18.9700
            11  O5a O    22.4700  -20.3700
            12  O5x O    23.6600  -21.0700
            13  C2c C    21.2800  -18.2700
            14  C2b C    29.8900  -21.0700
            15  C8y C    20.0200  -18.9700
            16  C2a C    31.0800  -20.3700
            17  C8x C    18.9000  -18.1300
            18  S2x S    17.7800  -18.9700
            19  C8y C    18.2000  -20.3700
            20  N5x N    19.6000  -20.3000
            21  N2b N    21.2800  -16.8700
            22  C6a C    27.4400  -22.4700
            23  O6a O    26.2500  -23.1700
            24  O6a O    28.7000  -23.1700
            25  N1a N    17.2900  -21.4900
            26  O2a O    22.4700  -16.1700
            27  C1b C    22.4700  -14.7700
            28  C6a C    23.6600  -14.0700
            29  O6a O    24.8500  -14.7700
            30  O6a O    23.6600  -12.6700
            31  O0  O    35.1400  -14.8400
            32  O0  O    35.3500  -17.9200
            33  O0  O    35.2100  -20.7200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   19  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   28  30 1
///
ENTRY       D07641                      Drug
NAME        Cefmenoxime (INN)
FORMULA     C16H17N9O5S3
EXACT_MASS  511.0515
MOL_WEIGHT  511.5585
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DD05
            Chemical structure group: DG00574
            Product (DG00574): D01739<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 65085-01-0
            PubChem: 51091945
            LigandBox: D07641
            NIKKAJI: J19.799H
ATOM        33
            1   N1y N    27.2261  -18.8971
            2   C1y C    27.2261  -17.4973
            3   C2y C    28.4159  -19.5970
            4   C5x C    25.8263  -18.8971
            5   C1y C    25.8263  -17.4973
            6   S2x S    28.4159  -16.8674
            7   C2y C    29.6057  -18.8971
            8   C6a C    28.4159  -20.9968
            9   O5x O    24.8465  -19.9469
            10  C1x C    29.6057  -17.5673
            11  C1b C    30.7955  -19.6670
            12  O6a O    27.1561  -21.6967
            13  O6a O    29.6057  -21.6967
            14  S2a S    32.0553  -18.9671
            15  C8y C    33.2451  -19.6670
            16  N4y N    33.3851  -21.0668
            17  N5x N    34.5049  -19.1071
            18  N5x N    34.7149  -21.3467
            19  C1a C    32.3353  -21.9766
            20  N5x N    35.4148  -20.1569
            21  N1b N    24.4965  -16.7974
            22  C5a C    23.3067  -17.4973
            23  C2c C    22.0469  -16.8674
            24  O5a O    23.3067  -18.8971
            25  N2b N    22.0469  -15.4676
            26  C8y C    20.8571  -17.5673
            27  N5x N    20.4371  -18.8971
            28  C8x C    19.7373  -16.7274
            29  S2x S    18.6174  -17.5673
            30  C8y C    19.0374  -18.8971
            31  O2a O    23.2367  -14.6978
            32  C1a C    24.4965  -15.3977
            33  N1a N    18.2093  -20.0269
BOND        36
            1     6  10 1
            2    25  31 1
            3     7  11 1
            4    31  32 1
            5     8  12 1
            6     8  13 2
            7    11  14 1
            8    14  15 1
            9    15  16 1
            10   15  17 2
            11   16  18 1
            12   16  19 1
            13   17  20 1
            14    4   5 1
            15    7  10 1
            16   18  20 2
            17    5  21 1 #Up
            18    1   2 1
            19   21  22 1
            20   22  23 1
            21   22  24 2
            22    1   3 1
            23   23  25 2
            24    1   4 1
            25   23  26 1
            26    2   5 1
            27    2   6 1
            28    3   7 2
            29    3   8 1
            30   27  26 1
            31   26  28 2
            32   28  29 1
            33   29  30 1
            34   30  27 2
            35    4   9 2
            36   30  33 1
///
ENTRY       D07642                      Drug
NAME        Cefminox (INN)
FORMULA     C16H21N7O7S3
EXACT_MASS  519.0665
MOL_WEIGHT  519.5756
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC12
            Chemical structure group: DG00567
            Product (DG00567): D01909<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 75481-73-1
            PubChem: 51091946
            ChEBI: 135817
            LigandBox: D07642
ATOM        33
            1   C1y C    27.6939  -17.6925
            2   N1y N    27.6939  -19.0911
            3   C2y C    28.8827  -19.7904
            4   C2y C    30.0715  -19.0911
            5   C1x C    30.0715  -17.6925
            6   S2x S    28.8827  -16.9932
            7   C1z C    26.3653  -17.6925
            8   C5x C    26.3653  -19.0911
            9   N1b N    25.1765  -16.9932
            10  C5a C    23.9877  -17.6925
            11  O5a O    23.9877  -19.0911
            12  O5x O    25.1765  -19.7904
            13  C1b C    22.7989  -16.9932
            14  C1b C    31.2603  -19.7904
            15  C6a C    28.8827  -21.1190
            16  O6a O    27.6939  -21.8183
            17  O6a O    30.0715  -21.8183
            18  S2a S    21.6102  -17.6925
            19  C1b C    20.4214  -17.0631
            20  S2a S    32.4491  -19.0911
            21  O2a O    26.3653  -15.5247
            22  C1a C    27.5541  -14.8254
            23  C1c C    19.1626  -17.7624
            24  C6a C    17.9739  -17.0631
            25  N1a N    19.1626  -19.1610
            26  O6a O    16.7851  -17.7624
            27  O6a O    17.9739  -15.6646
            28  C8y C    33.6987  -19.7990
            29  N4y N    34.1184  -21.1362
            30  N5x N    35.5257  -21.1495
            31  N5x N    35.9731  -19.8151
            32  N5x N    34.8424  -18.9773
            33  C1a C    33.2730  -22.2769
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22    7  21 1 #Down
            23   21  22 1
            24   19  23 1
            25   23  24 1
            26   23  25 1 #Up
            27   24  26 1
            28   24  27 2
            29   20  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   28  32 2
            35   29  33 1
///
ENTRY       D07643                      Drug
NAME        Cefodizime (INN)
FORMULA     C20H20N6O7S4
EXACT_MASS  584.0276
MOL_WEIGHT  584.6688
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DD09
            Chemical structure group: DG00578
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 69739-16-8
            PubChem: 51091947
            ChEBI: 63214
            LigandBox: D07643
            NIKKAJI: J22.238K
ATOM        37
            1   C1y C    22.6100  -17.0100
            2   N1y N    22.6100  -18.4100
            3   C2y C    23.8000  -19.1100
            4   C2y C    24.9900  -18.4100
            5   C1x C    24.9900  -17.0100
            6   S2x S    23.8000  -16.3100
            7   C1y C    21.2100  -17.0100
            8   C5x C    21.2100  -18.4100
            9   N1b N    19.9500  -16.3100
            10  C5a C    18.7600  -17.0100
            11  O5a O    18.7600  -18.4100
            12  O5x O    19.9500  -19.1100
            13  C2c C    17.6400  -16.3100
            14  C1b C    26.2500  -19.1100
            15  C8y C    16.3800  -17.0100
            16  S2a S    27.4400  -18.4100
            17  C8y C    28.6300  -19.1100
            18  C8x C    15.3300  -16.1700
            19  S2x S    14.1400  -16.9400
            20  C8y C    14.5600  -18.3400
            21  N5x N    15.9600  -18.3400
            22  N2b N    17.6400  -14.9100
            23  N5x N    29.0500  -20.4400
            24  C8y C    30.4500  -20.4400
            25  C8y C    30.9400  -19.1100
            26  S2x S    29.7500  -18.2700
            27  C6a C    23.8000  -20.5100
            28  O6a O    24.9900  -21.2100
            29  O6a O    22.5400  -21.2100
            30  N1a N    13.7200  -19.4600
            31  C6a C    33.3900  -19.1100
            32  C1b C    32.1300  -18.4100
            33  O6a O    34.5800  -18.4100
            34  O6a O    33.3900  -20.5100
            35  C1a C    31.2900  -21.6300
            36  O2a O    18.8300  -14.2800
            37  C1a C    20.0200  -14.9800
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   13  22 2
            25   17  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   17  26 1
            30    3  27 1
            31   27  28 1
            32   27  29 2
            33   20  30 1
            34   31  32 1
            35   25  32 1
            36   31  33 1
            37   31  34 2
            38   24  35 1
            39   22  36 1
            40   36  37 1
///
ENTRY       D07644                      Drug
NAME        Cefonicid (INN);
            Monocef (TN)
FORMULA     C18H18N6O8S3
EXACT_MASS  542.0348
MOL_WEIGHT  542.5659
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06882
            ATC code: J01DC06
            Chemical structure group: DG00562
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61270-58-4
            PubChem: 51091948
            ChEBI: 3491
            LigandBox: D07644
            NIKKAJI: J18.085H
ATOM        35
            1   C1y C    23.6600  -16.8700
            2   N1y N    23.6600  -18.2700
            3   C2y C    24.8500  -18.9700
            4   C2y C    26.0400  -18.2700
            5   C1x C    26.0400  -16.8700
            6   S2x S    24.8500  -16.1700
            7   C1y C    22.2600  -16.8700
            8   C5x C    22.2600  -18.2700
            9   N1b N    21.0700  -16.1700
            10  C5a C    19.8100  -16.8700
            11  O5a O    19.8100  -18.2700
            12  O5x O    21.0700  -18.9700
            13  C1c C    18.6200  -16.1700
            14  C1b C    27.3000  -18.9700
            15  C6a C    24.8500  -20.3700
            16  O6a O    23.6600  -21.0700
            17  O6a O    26.0400  -21.0700
            18  C8y C    17.3600  -16.8700
            19  C8x C    16.1700  -16.1700
            20  C8x C    14.9800  -16.8700
            21  C8x C    14.9800  -18.2700
            22  C8x C    16.1700  -18.9700
            23  C8x C    17.3600  -18.2700
            24  O1a O    18.6200  -14.7700
            25  S2a S    28.4900  -18.2700
            26  C8y C    29.7500  -18.9700
            27  N5x N    30.1700  -20.2300
            28  N5x N    31.5700  -20.2300
            29  N5x N    31.9900  -18.9000
            30  N4y N    30.8700  -18.0600
            31  C1b C    30.8700  -16.6600
            32  S4a S    32.0600  -15.9600
            33  O1d O    33.3200  -15.2600
            34  O1d O    31.3600  -14.7700
            35  O1d O    32.7600  -17.1500
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       D07645                      Drug
NAME        Cefoperazone (INN);
            Cefobid (TN);
            Peracef [veterinary] (TN)
FORMULA     C25H27N9O8S2
EXACT_MASS  645.1424
MOL_WEIGHT  645.6674
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C06883
            ATC code: J01DD12
            Chemical structure group: DG00581
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 62893-19-0
            PubChem: 51091949
            ChEBI: 3493
            LigandBox: D07645
            NIKKAJI: J19.295C
ATOM        44
            1   C1y C    26.7400  -19.0400
            2   N1y N    26.7400  -20.4400
            3   C2y C    28.0000  -21.1400
            4   C2y C    29.1900  -20.4400
            5   C1x C    29.1900  -19.0400
            6   S2x S    28.0000  -18.3400
            7   C1y C    25.4100  -19.0400
            8   C5x C    25.4100  -20.4400
            9   N1b N    24.1500  -18.3400
            10  C5a C    22.9600  -19.0400
            11  O5a O    22.9600  -20.4400
            12  O5x O    24.1500  -21.1400
            13  C1c C    21.7700  -18.3400
            14  C1b C    30.3800  -21.1400
            15  C6a C    28.0000  -22.5400
            16  O6a O    26.7400  -23.2400
            17  O6a O    29.1900  -23.2400
            18  N1b N    20.5100  -19.0400
            19  C5a C    19.3200  -18.3400
            20  N1y N    18.1300  -19.0400
            21  S2a S    31.6400  -20.4400
            22  C8y C    32.8300  -21.1400
            23  N5x N    33.2500  -22.4700
            24  N5x N    34.5800  -22.4700
            25  N5x N    35.0700  -21.2100
            26  N4y N    34.0200  -20.3700
            27  O5a O    19.3200  -17.0100
            28  C5x C    16.9400  -18.3400
            29  C5x C    15.6800  -19.0400
            30  N1y N    15.6800  -20.4400
            31  C1x C    16.8700  -21.1400
            32  C1x C    18.1300  -20.4400
            33  O5x O    16.9400  -17.0100
            34  O5x O    14.4900  -18.3400
            35  C1b C    14.4900  -21.1400
            36  C1a C    13.3000  -20.5100
            37  C1a C    33.9500  -18.9700
            38  C8y C    21.7700  -16.9400
            39  C8x C    22.9600  -16.1700
            40  C8x C    22.9600  -14.7700
            41  C8y C    21.7700  -14.0700
            42  C8x C    20.5100  -14.7700
            43  C8x C    20.5100  -16.1700
            44  O1a O    21.7700  -12.6700
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   19  27 2
            30   20  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   20  32 1
            36   28  33 2
            37   29  34 2
            38   30  35 1
            39   35  36 1
            40   26  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  44 1
            48   13  38 1 #Down
///
ENTRY       D07646                      Drug
NAME        Cefoselis (INN)
FORMULA     C19H22N8O6S2
EXACT_MASS  522.1104
MOL_WEIGHT  522.558
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C11210
            Chemical structure group: DG01206
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 122841-10-5
            PubChem: 51091950
            ChEBI: 3496
            LigandBox: D07646
            NIKKAJI: J596.928J
ATOM        35
            1   C1y C    24.4300  -17.2200
            2   N1y N    24.4300  -18.6200
            3   C2y C    25.6200  -19.3200
            4   C2y C    26.8100  -18.6200
            5   C1x C    26.8100  -17.2200
            6   S2x S    25.6200  -16.5200
            7   C1y C    23.0300  -17.2200
            8   C5x C    23.0300  -18.6200
            9   N1b N    21.7700  -16.5200
            10  C5a C    20.5800  -17.2200
            11  O5a O    20.5800  -18.6200
            12  O5x O    21.7700  -19.3200
            13  C2c C    19.3900  -16.5200
            14  C1b C    28.0700  -19.3200
            15  C8y C    18.1300  -17.2200
            16  N4y N    29.2600  -18.6200
            17  C8x C    17.0800  -16.3800
            18  S2x S    15.8900  -17.1500
            19  C8y C    16.3100  -18.5500
            20  N5x N    17.7100  -18.5500
            21  N2b N    19.3900  -15.1200
            22  C6a C    25.6200  -20.7200
            23  O6a O    26.8100  -21.4200
            24  O6a O    24.3600  -21.4200
            25  N1a N    15.4700  -19.6700
            26  N4y N    30.3800  -19.3900
            27  C8y C    31.5000  -18.5500
            28  C8x C    31.0800  -17.2200
            29  C8x C    29.6800  -17.2900
            30  N2a N    32.8300  -18.9700
            31  C1b C    30.3800  -20.7900
            32  C1b C    31.5700  -21.4900
            33  O1a O    32.7600  -20.7200
            34  O2a O    20.5800  -14.4200
            35  C1a C    21.7700  -15.1200
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   16  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   16  29 1
            33   27  30 2
            34   26  31 1
            35   31  32 1
            36   32  33 1
            37   21  34 1
            38   34  35 1
///
ENTRY       D07647                      Drug
NAME        Cefotaxime (INN);
            Cefotaxim Hikma (TN)
FORMULA     C16H17N5O7S2
EXACT_MASS  455.0569
MOL_WEIGHT  455.4655
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C06885
            ATC code: J01DD01
            Chemical structure group: DG00570
            Product (DG00570): D00919<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 63527-52-6
            PubChem: 51091951
            ChEBI: 204928
            PDB-CCD: CE3
            LigandBox: D07647
            NIKKAJI: J18.743G
ATOM        30
            1   C1y C    25.0600  -17.9200
            2   N1y N    25.0600  -19.3200
            3   C2y C    26.2500  -20.0200
            4   C2y C    27.4400  -19.3200
            5   C1x C    27.4400  -17.9200
            6   S2x S    26.2500  -17.2200
            7   C1y C    23.6600  -17.9200
            8   C5x C    23.6600  -19.3200
            9   N1b N    22.4000  -17.2200
            10  C5a C    21.2100  -17.9200
            11  O5a O    21.2100  -19.3200
            12  O5x O    22.4000  -20.0200
            13  C2c C    20.0200  -17.2200
            14  C1b C    28.7000  -20.0200
            15  C8y C    18.7600  -17.9200
            16  C8x C    17.7100  -17.0800
            17  S2x S    16.5200  -17.8500
            18  C8y C    16.9400  -19.2500
            19  N5x N    18.3400  -19.2500
            20  N2b N    20.0200  -15.8200
            21  C6a C    26.2500  -21.4200
            22  O6a O    27.4400  -22.1200
            23  O6a O    24.9900  -22.1200
            24  N1a N    16.1000  -20.3700
            25  O7a O    29.8900  -19.2500
            26  C7a C    31.0800  -19.9500
            27  C1a C    32.2700  -19.2500
            28  O6a O    31.0800  -21.3500
            29  O2a O    21.2100  -15.1200
            30  C1a C    21.2100  -13.7200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   20  29 1
            32   29  30 1
///
ENTRY       D07648                      Drug
NAME        Cefotiam (INN);
            Aspil (TN)
FORMULA     C18H23N9O4S3
EXACT_MASS  525.1035
MOL_WEIGHT  525.6281
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C21544
            ATC code: J01DC07
            Chemical structure group: DG00563
            Product (DG00563): D01819<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61622-34-2
            PubChem: 51091952
            ChEBI: 355510
            LigandBox: D07648
            NIKKAJI: J18.083A
ATOM        34
            1   C1y C    22.4700  -16.5200
            2   N1y N    22.4700  -17.9200
            3   C2y C    23.6600  -18.6200
            4   C2y C    24.8500  -17.9200
            5   C1x C    24.8500  -16.5200
            6   S2x S    23.6600  -15.8200
            7   C1y C    21.0700  -16.5200
            8   C5x C    21.0700  -17.9200
            9   N1b N    19.8800  -15.8200
            10  C5a C    18.6900  -16.5200
            11  O5a O    18.6900  -17.9200
            12  O5x O    19.8800  -18.6200
            13  C1b C    17.4300  -15.8200
            14  C1b C    26.1100  -18.6200
            15  C6a C    23.6600  -20.0200
            16  O6a O    22.4700  -20.7200
            17  O6a O    24.8500  -20.6500
            18  C8y C    16.2400  -16.5200
            19  S2a S    27.3000  -17.9200
            20  C8y C    28.4900  -18.6200
            21  N5x N    28.9100  -20.0200
            22  N5x N    30.3100  -20.0200
            23  N5x N    30.7300  -18.6900
            24  N4y N    29.6100  -17.8500
            25  C8x C    15.1200  -15.7500
            26  S2x S    13.9300  -16.5900
            27  C8y C    14.4200  -17.9200
            28  N5x N    15.8200  -17.9200
            29  C1b C    29.6100  -16.3800
            30  C1b C    30.8000  -15.6800
            31  N1c N    31.9900  -16.3100
            32  C1a C    33.1800  -15.6100
            33  C1a C    31.9900  -17.7100
            34  N1a N    13.5800  -19.0400
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   18  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   18  28 1
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   27  34 1
///
ENTRY       D07649                      Drug
NAME        Cefpirome (INN);
            Cefir (TN)
FORMULA     C22H22N6O5S2
EXACT_MASS  514.1093
MOL_WEIGHT  514.5773
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01777  Fourth-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C11199
            ATC code: J01DE02
            Chemical structure group: DG00587
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 84957-29-9
            PubChem: 51091953
            ChEBI: 3503
            LigandBox: D07649
            NIKKAJI: J32.848K
ATOM        35
            1   C1y C    25.0741  -17.9301
            2   N1y N    25.0741  -19.3308
            3   C2y C    26.2647  -20.0312
            4   C2y C    27.4554  -19.3308
            5   C1x C    27.4554  -17.9301
            6   S2x S    26.2647  -17.2297
            7   C1y C    23.6733  -17.9301
            8   C5x C    23.6733  -19.3308
            9   N1b N    22.4126  -17.2297
            10  C5a C    21.2219  -17.9301
            11  O5a O    21.2219  -19.3308
            12  O5x O    22.4126  -20.0312
            13  C2c C    20.0312  -17.2297
            14  C1b C    28.7161  -20.0312
            15  C8y C    18.7705  -17.9301
            16  N5y N    29.9068  -19.3308 #+
            17  C8x C    17.7199  -17.0896
            18  S2x S    16.5293  -17.8600
            19  C8y C    16.9495  -19.2608
            20  N5x N    18.3503  -19.2608
            21  N2b N    20.0312  -15.8289
            22  C6a C    26.2647  -21.4320
            23  O6a O    27.4554  -22.1324 #-
            24  O6a O    25.0040  -22.1324
            25  N1a N    16.1090  -20.3814
            26  C8x C    31.0974  -20.0312
            27  C8x C    32.2881  -19.3308
            28  C8x C    32.2881  -17.9301
            29  C8y C    31.0974  -17.2297
            30  C8y C    29.9068  -17.9301
            31  C1x C    30.8173  -15.8989
            32  C1x C    29.4165  -15.7588
            33  C1x C    28.8562  -17.0195
            34  O2a O    21.2919  -15.1285
            35  C1a C    21.2919  -13.7277
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   19  25 1
            28   16  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   16  30 1
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   30  33 1
            38   21  34 1
            39   34  35 1
///
ENTRY       D07650                      Drug
NAME        Cefpodoxime (INN);
            Epoxim (TN)
FORMULA     C15H17N5O6S2
EXACT_MASS  427.062
MOL_WEIGHT  427.4554
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C08114
            ATC code: J01DD13
            Chemical structure group: DG00582
            Product (DG00582): D00920<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 80210-62-4
            PubChem: 51091954
            ChEBI: 3504
            LigandBox: D07650
            NIKKAJI: J126.228I
ATOM        28
            1   C1y C    25.6200  -17.8500
            2   N1y N    25.6200  -19.2500
            3   C2y C    26.8100  -19.9500
            4   C2y C    27.9300  -19.2500
            5   C1x C    27.9300  -17.8500
            6   S2x S    26.8100  -17.1500
            7   C1y C    24.2200  -17.8500
            8   C5x C    24.2200  -19.2500
            9   N1b N    22.9600  -17.1500
            10  C5a C    21.7700  -17.8500
            11  O5a O    21.7700  -19.2500
            12  O5x O    22.9600  -19.9500
            13  C2c C    20.5800  -17.1500
            14  C1b C    29.1900  -19.9500
            15  C8y C    19.3200  -17.8500
            16  C8x C    18.2700  -17.0100
            17  S2x S    17.0800  -17.7800
            18  C8y C    17.5000  -19.1800
            19  N5x N    18.9000  -19.1800
            20  N2b N    20.5800  -15.7500
            21  N1a N    16.6600  -20.3000
            22  O2a O    30.3800  -19.2500
            23  C1a C    31.6400  -19.9500
            24  C6a C    26.8100  -21.4200
            25  O6a O    25.5500  -22.1200
            26  O6a O    28.0000  -22.1200
            27  O2a O    21.7700  -15.1200
            28  C1a C    21.7700  -13.7200
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   18  21 1
            24   14  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 2
            28   24  26 1
            29   20  27 1
            30   27  28 1
///
ENTRY       D07651                      Drug
NAME        Cefprozil (INN);
            Cefprozil (TN);
            Cefzil (TN)
FORMULA     C18H19N3O5S
EXACT_MASS  389.1045
MOL_WEIGHT  389.4256
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01775  Second-generation cephalosporin
REMARK      Same as: C06888
            ATC code: J01DC10
            Chemical structure group: DG00566
            Product (DG00566): D00261<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 92665-29-7
            PubChem: 51091955
            ChEBI: 3506
            LigandBox: D07651
            NIKKAJI: J363.502C
ATOM        27
            1   C1y C    26.0400  -16.8700
            2   N1y N    26.0400  -18.2700
            3   C2y C    27.2300  -18.9700
            4   C2y C    28.4900  -18.2700
            5   C1x C    28.4900  -16.8700
            6   S2x S    27.2300  -16.1700
            7   C1y C    24.6400  -16.8700
            8   C5x C    24.6400  -18.2700
            9   N1b N    23.4500  -16.1700
            10  C5a C    22.1900  -16.8700
            11  O5a O    22.1900  -18.2700
            12  O5x O    23.4500  -18.9700
            13  C1c C    21.0000  -16.1700
            14  C2b C    29.6800  -18.9700
            15  C6a C    27.2300  -20.3700
            16  O6a O    26.0400  -21.0700
            17  O6a O    28.4200  -21.0700
            18  C8y C    19.7400  -16.8700
            19  C8x C    18.5500  -16.1700
            20  C8x C    17.3600  -16.8700
            21  C8y C    17.3600  -18.2700
            22  C8x C    18.5500  -18.9700
            23  C8x C    19.7400  -18.2700
            24  N1a N    21.0000  -14.7700
            25  O1a O    16.1700  -18.9700
            26  C2b C    30.8700  -18.2700
            27  C1a C    32.1300  -18.9700
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
            28   14  26 2
            29   26  27 1
///
ENTRY       D07652                      Drug
NAME        Cefquinome (INN);
            Cobactan [veterinary] (TN)
FORMULA     C23H24N6O5S2
EXACT_MASS  528.125
MOL_WEIGHT  528.6039
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01433
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 84957-30-2
            PubChem: 51091956
            LigandBox: D07652
ATOM        36
            1   C1y C    24.9401  -17.2556
            2   N1y N    24.9401  -18.6528
            3   C2y C    26.1277  -19.3514
            4   C2y C    27.3153  -18.6528
            5   C1x C    27.3153  -17.2556
            6   S2x S    26.1277  -16.5570
            7   C1y C    23.5429  -17.2556
            8   C5x C    23.5429  -18.6528
            9   N1b N    22.2854  -16.5570
            10  C5a C    21.0978  -17.2556
            11  O5a O    21.0978  -18.6528
            12  O5x O    22.2854  -19.3514
            13  C2c C    19.9101  -16.5570
            14  C1b C    28.5728  -19.3514
            15  C8y C    18.7225  -17.2556
            16  C8x C    17.6746  -16.4173
            17  S2x S    16.4870  -17.1857
            18  C8y C    16.9061  -18.5829
            19  N5x N    18.3034  -18.5829
            20  N2b N    19.9101  -15.1598
            21  C6a C    26.1277  -20.7486
            22  O6a O    27.3153  -21.4472 #-
            23  O6a O    24.8702  -21.4472
            24  N1a N    16.0678  -19.7007
            25  N5y N    29.7604  -18.6528 #+
            26  C8x C    31.0179  -19.3514
            27  C8x C    32.2055  -18.6528
            28  C8x C    32.2055  -17.2556
            29  C8y C    31.0179  -16.5570
            30  C8y C    29.7604  -17.2556
            31  C1x C    31.0179  -15.1598
            32  C1x C    29.7604  -14.4612
            33  C1x C    28.5728  -15.1598
            34  C1x C    28.5728  -16.5570
            35  O2a O    21.1676  -14.4612
            36  C1a C    22.3552  -15.2296
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  34 1
            39   20  35 1
            40   35  36 1
///
ENTRY       D07653                      Drug
NAME        Cefsulodin (INN)
FORMULA     C22H20N4O8S2
EXACT_MASS  532.0723
MOL_WEIGHT  532.5462
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C11253
            ATC code: J01DD03
            Chemical structure group: DG00572
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 62587-73-9
            PubChem: 51091957
            ChEBI: 3507
            LigandBox: D07653
ATOM        36
            1   C1y C    23.1700  -18.2700
            2   N1y N    23.1700  -19.6700
            3   C2y C    24.3600  -20.3700
            4   C2y C    25.6200  -19.6700
            5   C1x C    25.6200  -18.2700
            6   S2x S    24.3600  -17.5700
            7   C1y C    21.7700  -18.2700
            8   C5x C    21.7700  -19.6700
            9   N1b N    20.5800  -17.5700
            10  C5a C    19.3200  -18.2700
            11  O5a O    19.3200  -19.6700
            12  O5x O    20.5800  -20.3700
            13  C1c C    18.1300  -17.5700
            14  C1b C    26.8100  -20.3700
            15  C6a C    24.3600  -21.7700
            16  O6a O    23.1700  -22.4700
            17  O6a O    25.5500  -22.4700 #-
            18  N5y N    28.0700  -19.6700 #+
            19  C8x C    29.2600  -20.3700
            20  C8x C    30.4500  -19.6700
            21  C8y C    30.4500  -18.2700
            22  C8x C    29.2600  -17.5700
            23  C8x C    28.0700  -18.2700
            24  C5a C    31.6400  -17.5700
            25  N1a N    32.8300  -18.2700
            26  O5a O    31.6400  -16.1700
            27  S4a S    16.9400  -18.2700
            28  C8y C    18.1300  -16.1700
            29  O1d O    16.9400  -19.6700
            30  O1d O    16.9400  -16.8700
            31  O1d O    15.5400  -18.2700
            32  C8x C    19.3200  -15.4700
            33  C8x C    19.3200  -14.0700
            34  C8x C    18.1300  -13.3700
            35  C8x C    16.9400  -14.0700
            36  C8x C    16.9400  -15.4700
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   13  27 1
            30   13  28 1 #Down
            31   27  29 2
            32   27  30 2
            33   27  31 1
            34   28  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   28  36 1
///
ENTRY       D07654                      Drug
NAME        Ceftazidime (INN);
            CAZ;
            Ceftazidime (TN);
            Ceptaz (TN);
            Fortaz (TN)
FORMULA     C22H22N6O7S2
EXACT_MASS  546.0991
MOL_WEIGHT  546.5761
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C06889
            ATC code: J01DD02
            Chemical structure group: DG00571
            Product (DG00571): D00921<JP/US>
            Product (mixture): D10779<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 72558-82-8
            PubChem: 51091958
            ChEBI: 3508
            LigandBox: D07654
            NIKKAJI: J117.701J
ATOM        37
            1   C1y C    25.0600  -18.6200
            2   N1y N    25.0600  -20.0200
            3   C2y C    26.2500  -20.7200
            4   C2y C    27.4400  -20.0200
            5   C1x C    27.4400  -18.6200
            6   S2x S    26.2500  -17.9200
            7   C1y C    23.6600  -18.6200
            8   C5x C    23.6600  -20.0200
            9   N1b N    22.4000  -17.9200
            10  C5a C    21.2100  -18.6200
            11  O5a O    21.2100  -20.0200
            12  O5x O    22.4000  -20.7200
            13  C2c C    20.0200  -17.9200
            14  C1b C    28.7000  -20.7200
            15  C8y C    18.7600  -18.6200
            16  C8x C    17.7100  -17.7800
            17  S2x S    16.5200  -18.5500
            18  C8y C    16.9400  -19.9500
            19  N5x N    18.3400  -19.9500
            20  N2b N    20.0200  -16.5200
            21  C6a C    26.2500  -22.1200
            22  O6a O    27.4400  -22.8200 #-
            23  O6a O    24.9900  -22.8200
            24  N1a N    16.1000  -21.0700
            25  N5y N    29.8900  -19.9500 #+
            26  C8x C    31.0800  -20.6500
            27  C8x C    32.2700  -19.9500
            28  C8x C    32.2700  -18.5500
            29  C8x C    31.0800  -17.8500
            30  C8x C    29.8900  -18.5500
            31  O2a O    21.2100  -15.8200
            32  C1d C    21.2100  -14.4200
            33  C1a C    21.2100  -13.0200
            34  C6a C    22.6100  -14.4200
            35  C1a C    19.8100  -14.4200
            36  O6a O    23.3100  -15.6100
            37  O6a O    23.3100  -13.2300
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   20  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   34  37 2
///
ENTRY       D07655                      Drug
NAME        Cefteram (INN)
FORMULA     C16H17N9O5S2
EXACT_MASS  479.0794
MOL_WEIGHT  479.4935
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C21548
            ATC code: J01DD18
            Chemical structure group: DG01208
            Product (DG01208): D01686<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Semisynthetic cephalosporin: broad spectrum cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 82547-58-8
            PubChem: 51091959
            LigandBox: D07655
            NIKKAJI: J22.042F
ATOM        32
            1   C1y C    26.7293  -17.8645
            2   N1y N    26.7293  -19.1901
            3   C2y C    27.8456  -19.8878
            4   C2y C    29.0316  -19.1901
            5   C1x C    29.0316  -17.8645
            6   S2x S    27.8456  -17.1668
            7   C1y C    25.3339  -17.8645
            8   C5x C    25.3339  -19.1901
            9   N1b N    24.0781  -17.1668
            10  C5a C    22.9618  -17.8645
            11  O5a O    22.9618  -19.1901
            12  O5x O    24.0781  -19.8878
            13  C2c C    21.7757  -17.1668
            14  C1b C    30.2875  -19.8878
            15  C8y C    20.5199  -17.8645
            16  N4y N    31.4038  -19.1901
            17  C8x C    19.5431  -17.0273
            18  S2x S    18.3570  -17.7947
            19  C8y C    18.7756  -19.1203
            20  N5x N    20.1710  -19.1203
            21  N2b N    21.7757  -15.7714
            22  N1a N    17.9384  -20.2366
            23  N5x N    32.5201  -19.9575
            24  C8y C    33.6364  -19.1901
            25  N5x N    33.2177  -17.8645
            26  N5x N    31.8224  -17.8645
            27  C1a C    34.8224  -19.8180
            28  O2a O    22.9618  -15.0737
            29  C1a C    22.9618  -13.6784
            30  C6a C    27.8269  -21.2796
            31  O6a O    26.6305  -21.9496
            32  O6a O    29.0543  -22.0105
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24   19  22 1
            25   16  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   16  26 1
            30   24  27 1
            31   21  28 1
            32   28  29 1
            33    3  30 1
            34   30  31 2
            35   30  32 1
///
ENTRY       D07656                      Drug
NAME        Ceftezole (INN)
FORMULA     C13H12N8O4S3
EXACT_MASS  440.0144
MOL_WEIGHT  440.4806
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01774  First-generation cephalosporin
REMARK      ATC code: J01DB12
            Chemical structure group: DG00556
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 26973-24-0
            PubChem: 51091960
            LigandBox: D07656
            NIKKAJI: J9.795K
ATOM        28
            1   C1y C    24.2900  -16.5200
            2   N1y N    24.2900  -17.9200
            3   C2y C    25.4800  -18.6200
            4   C2y C    26.6700  -17.9200
            5   C1x C    26.6700  -16.5200
            6   S2x S    25.4800  -15.8200
            7   C1y C    22.8900  -16.5200
            8   C5x C    22.8900  -17.9200
            9   N1b N    21.7000  -15.8200
            10  C5a C    20.4400  -16.5200
            11  O5a O    20.4400  -17.9200
            12  O5x O    21.7000  -18.6200
            13  C1b C    19.2500  -15.8200
            14  C1b C    27.9300  -18.6200
            15  C6a C    25.4800  -20.0200
            16  O6a O    24.2900  -20.7200
            17  O6a O    26.6700  -20.7200
            18  N4y N    18.0600  -16.5200
            19  S2a S    29.1200  -17.9200
            20  C8y C    30.3100  -18.6200
            21  N5x N    30.8000  -19.9500
            22  N5x N    32.1300  -19.9500
            23  C8x C    32.6200  -18.6200
            24  S2x S    31.5000  -17.8500
            25  C8x C    16.8700  -15.7500
            26  N5x N    15.7500  -16.5900
            27  N5x N    16.1700  -17.9200
            28  N5x N    17.6400  -17.9200
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   18  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   18  28 1
///
ENTRY       D07657                      Drug
NAME        Ceftiofur (INN);
            Naxcel [veterinary] (TN)
FORMULA     C19H17N5O7S3
EXACT_MASS  523.029
MOL_WEIGHT  523.5626
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01434
EFFICACY    Antibacterial (veterinary), Cell wall biosynthesis inhibitor
COMMENT     Cephalosporins
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 80370-57-6
            PubChem: 51091961
            LigandBox: D07657
            NIKKAJI: J33.126K
ATOM        34
            1   C1y C    23.9400  -17.9200
            2   N1y N    23.9400  -19.3200
            3   C2y C    25.2000  -20.0200
            4   C2y C    26.3900  -19.3200
            5   C1x C    26.3900  -17.9200
            6   S2x S    25.2000  -17.2200
            7   C1y C    22.6100  -17.9200
            8   C5x C    22.6100  -19.3200
            9   N1b N    21.3500  -17.2200
            10  C5a C    20.1600  -17.9200
            11  O5a O    20.1600  -19.3200
            12  O5x O    21.3500  -20.0200
            13  C2c C    18.9700  -17.2200
            14  C1b C    27.5800  -20.0200
            15  C8y C    17.7100  -17.9200
            16  C8x C    16.5900  -17.0800
            17  S2x S    15.4700  -17.9200
            18  C8y C    15.8900  -19.3200
            19  N5x N    17.2900  -19.3200
            20  N2b N    18.9700  -15.8200
            21  C6a C    25.2000  -21.4200
            22  O6a O    26.3900  -22.1200
            23  O6a O    23.9400  -22.1200
            24  S2a S    28.7700  -19.3200
            25  C5a C    29.9600  -20.0200
            26  C8y C    31.1500  -19.3200
            27  C8x C    31.1500  -17.9200
            28  O2x O    32.4800  -19.7400
            29  C8x C    33.3200  -18.6200
            30  C8x C    32.4800  -17.5000
            31  N1a N    15.0500  -20.4400
            32  O5a O    29.9600  -21.4200
            33  O2a O    20.1600  -15.1200
            34  C1a C    20.1600  -13.7200
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 2
            33   27  30 1
            34   18  31 1
            35   25  32 2
            36   20  33 1
            37   33  34 1
///
ENTRY       D07658                      Drug
NAME        Ceftizoxime (INN)
FORMULA     C13H13N5O5S2
EXACT_MASS  383.0358
MOL_WEIGHT  383.4028
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
            Transporter substrate
             DG02860  SLC22A8 substrate
REMARK      Same as: C06890
            ATC code: J01DD07
            Chemical structure group: DG00576
            Product (DG00576): D00923<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
METABOLISM  Transporter: SLC22A8 [HSA:9376]
INTERACTION  
DBLINKS     CAS: 68401-81-0
            PubChem: 51091962
            ChEBI: 553473
            LigandBox: D07658
            NIKKAJI: J37.178E
ATOM        25
            1   C1y C    27.3700  -17.9200
            2   N1y N    27.3700  -19.2500
            3   C2y C    28.6300  -19.9500
            4   C2x C    29.8200  -19.2500
            5   C1x C    29.8200  -17.9200
            6   S2x S    28.6300  -17.2200
            7   C1y C    25.9700  -17.9200
            8   C5x C    25.9700  -19.2500
            9   N1b N    24.7800  -17.2200
            10  C5a C    23.5900  -17.9200
            11  O5a O    23.5900  -19.2500
            12  O5x O    24.7800  -19.9500
            13  C2c C    22.4000  -17.2200
            14  C8y C    21.1400  -17.9200
            15  C8x C    20.0200  -17.0800
            16  S2x S    18.9000  -17.9200
            17  C8y C    19.3200  -19.3200
            18  N5x N    20.7200  -19.2500
            19  N2b N    22.4000  -15.7500
            20  C6a C    28.6300  -21.4200
            21  O6a O    29.8200  -22.1200
            22  O6a O    27.3700  -22.1200
            23  N1a N    18.4800  -20.4400
            24  O2a O    23.5900  -15.1200
            25  C1a C    23.5900  -13.7200
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 1
            24   20  22 2
            25   17  23 1
            26   19  24 1
            27   24  25 1
///
ENTRY       D07659                      Drug
NAME        Ceftriaxone (INN);
            Ceftriaxone (TN)
FORMULA     C18H18N8O7S3
EXACT_MASS  554.0461
MOL_WEIGHT  554.5799
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      Same as: C06683
            ATC code: J01DD04
            Chemical structure group: DG00573
            Product (DG00573): D00924<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 73384-59-5
            PubChem: 51091963
            ChEBI: 29007
            LigandBox: D07659
            NIKKAJI: J11.973C
ATOM        36
            1   C1y C    23.8000  -17.2900
            2   N1y N    23.8000  -18.6200
            3   C2y C    25.0600  -19.3200
            4   C2y C    26.2500  -18.6200
            5   C1x C    26.2500  -17.2900
            6   S2x S    25.0600  -16.5900
            7   C1y C    22.4000  -17.2900
            8   C5x C    22.4000  -18.6200
            9   N1b N    21.2100  -16.5900
            10  C5a C    20.0200  -17.2900
            11  O5a O    20.0200  -18.6200
            12  O5x O    21.2100  -19.3200
            13  C2c C    18.8300  -16.5900
            14  C1b C    27.4400  -19.3900
            15  C8y C    17.5700  -17.2900
            16  C8x C    16.4500  -16.4500
            17  S2x S    15.3300  -17.2900
            18  C8y C    15.7500  -18.6900
            19  N5x N    17.1500  -18.6900
            20  N2b N    18.8300  -15.1200
            21  C6a C    25.0600  -20.7200
            22  O6a O    26.2500  -21.4900
            23  O6a O    23.8000  -21.4200
            24  S2a S    28.6300  -18.6900
            25  C8y C    29.8200  -19.3900
            26  N1a N    14.9100  -19.8100
            27  N5x N    29.8200  -20.7900
            28  C8y C    31.0100  -21.4900
            29  C8y C    32.2700  -20.7900
            30  N4x N    32.2700  -19.3900
            31  N4y N    31.0100  -18.6900
            32  O5x O    31.0100  -22.8900
            33  O5x O    33.4600  -21.4900
            34  C1a C    31.0100  -17.2900
            35  O2a O    20.0200  -14.4200
            36  C1a C    20.0200  -13.0200
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   14  24 1
            27   24  25 1
            28   18  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   25  31 1
            35   28  32 2
            36   29  33 2
            37   31  34 1
            38   20  35 1
            39   35  36 1
///
ENTRY       D07660                      Drug
NAME        Celiprolol (INN);
            Celiprolol PCH (TN)
FORMULA     C20H33N3O4
EXACT_MASS  379.2471
MOL_WEIGHT  379.4937
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      ATC code: C07AB08
            Chemical structure group: DG00317
            Product (DG00317): D01741<JP>
EFFICACY    Antihypertensive, Vasodilator, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 56980-93-9
            PubChem: 51091964
            LigandBox: D07660
            NIKKAJI: J11.825G
ATOM        27
            1   C8y C    22.8900  -16.4500
            2   C8y C    21.7000  -17.1500
            3   C8x C    24.1500  -17.1500
            4   O2a O    22.8900  -15.0500
            5   C5a C    20.5100  -16.5200
            6   C8x C    24.1500  -18.5500
            7   C1b C    24.0800  -14.3500
            8   C8y C    22.9600  -19.2500
            9   C1a C    19.3200  -17.2200
            10  O5a O    20.5100  -15.1200
            11  C1c C    25.3400  -15.0500
            12  N1b N    22.9600  -20.7200
            13  C1b C    26.5300  -14.2800
            14  O1a O    25.3400  -16.4500
            15  C5a C    21.7700  -21.4200
            16  N1b N    27.7900  -14.9800
            17  N1c N    20.5100  -20.7900
            18  O5a O    21.7700  -22.8200
            19  C1d C    28.9800  -14.2800
            20  C1b C    19.3900  -21.4900
            21  C1a C    18.1300  -20.7900
            22  C1a C    30.1700  -13.5800
            23  C1b C    20.5100  -19.3200
            24  C8x C    21.7000  -18.5500
            25  C1a C    19.3200  -18.6200
            26  C1a C    29.6800  -15.4700
            27  C1a C    28.2800  -13.0900
BOND        27
            1     2  24 2
            2     2   5 1
            3     3   6 1
            4     4   7 1
            5    24   8 1
            6     5   9 1
            7     5  10 2
            8     7  11 1
            9     8  12 1
            10   11  13 1
            11   11  14 1
            12   12  15 1
            13   13  16 1
            14   15  17 1
            15   15  18 2
            16   16  19 1
            17   17  20 1
            18   20  21 1
            19    6   8 2
            20   19  22 1
            21   17  23 1
            22    1   2 1
            23    1   3 2
            24   23  25 1
            25    1   4 1
            26   19  26 1
            27   19  27 1
///
ENTRY       D07661                      Drug
NAME        Cerivastatin (INN)
FORMULA     C26H34FNO5
EXACT_MASS  459.2421
MOL_WEIGHT  459.5503
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07966
            ATC code: C10AA06
            Chemical structure group: DG00356
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 145599-86-6
            PubChem: 51091965
            ChEBI: 3558
            LigandBox: D07661
            NIKKAJI: J934.489F
ATOM        33
            1   C8y C    21.7700  -17.8500
            2   C8y C    21.7700  -19.3200
            3   C8y C    20.5100  -17.2200
            4   C8y C    22.9600  -17.1500
            5   C8y C    20.5100  -20.0200
            6   C2b C    22.9600  -19.9500
            7   C8y C    19.3200  -17.9200
            8   C1b C    20.5100  -15.7500
            9   C8x C    24.1500  -17.8500
            10  C8x C    22.9600  -15.7500
            11  N5x N    19.3200  -19.3200
            12  C1c C    20.5100  -21.4200
            13  C2b C    24.1500  -19.2500
            14  C1c C    18.1300  -17.2200
            15  O2a O    19.3200  -15.1200
            16  C8x C    25.3400  -17.1500
            17  C8x C    24.1500  -15.0500
            18  C1a C    19.3200  -22.1200
            19  C1a C    21.7700  -22.1200
            20  C1c C    25.3400  -19.9500
            21  C1a C    18.1300  -15.7500
            22  C1a C    16.8700  -17.9200
            23  C1a C    19.3200  -13.7200
            24  C8y C    25.3400  -15.7500
            25  C1b C    26.6000  -19.2500
            26  O1a O    25.3400  -21.3500
            27  X   F    26.6000  -15.0500
            28  C1c C    27.7900  -19.9500
            29  C1b C    28.9800  -19.2500
            30  O1a O    27.7900  -21.3500
            31  C6a C    30.2400  -19.9500
            32  O6a O    30.2400  -21.3500
            33  O6a O    31.4300  -19.2500
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7  11 2
            34   17  24 1
///
ENTRY       D07662                      Drug
NAME        Cetirizine (INN);
            Cetiderm (TN)
FORMULA     C21H25ClN2O3
EXACT_MASS  388.1554
MOL_WEIGHT  388.8878
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02854  SLC22A2 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      Same as: C07778
            ATC code: R06AE07 S01GX12
            Chemical structure group: DG01107
            Product (DG01107): D00664<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Transporter: ABCB1 [HSA:5243], SLC22A2 [HSA:6582]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582]
DBLINKS     CAS: 83881-51-0
            PubChem: 51091966
            ChEBI: 3561
            LigandBox: D07662
            NIKKAJI: J23.322F
ATOM        27
            1   C8x C    19.9500  -20.4400
            2   C8y C    19.9500  -21.8400
            3   C8x C    21.2100  -22.5400
            4   C8x C    22.4000  -21.8400
            5   C8y C    22.4000  -20.4400
            6   C8x C    21.2100  -19.7400
            7   C8x C    24.8500  -21.8400
            8   C8y C    24.8500  -20.4400
            9   C1c C    23.5900  -19.7400
            10  C8x C    26.0400  -22.5400
            11  C8x C    27.2300  -21.8400
            12  C8x C    27.2300  -20.4400
            13  C8x C    26.0400  -19.7400
            14  N1y N    23.5900  -18.3400
            15  C1x C    24.8500  -17.6400
            16  C1x C    24.8500  -16.2400
            17  N1y N    23.5900  -15.4700
            18  C1x C    22.4000  -16.2400
            19  C1x C    22.4000  -17.6400
            20  X   Cl   18.7600  -22.5400
            21  C1b C    23.5900  -14.0700
            22  C1b C    24.8500  -13.3700
            23  O2a O    26.0400  -14.0700
            24  C1b C    27.2300  -13.4400
            25  C6a C    28.4200  -14.0700
            26  O6a O    29.6100  -13.4400
            27  O6a O    28.4200  -15.5400
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D07663                      Drug
NAME        Cetraxate (INN)
FORMULA     C17H23NO4
EXACT_MASS  305.1627
MOL_WEIGHT  305.3688
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Same as: C01564
            Chemical structure group: DG01870
            Product (DG01870): D02266<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 34675-84-8
            PubChem: 51091967
            ChEBI: 17340
            LigandBox: D07663
ATOM        22
            1   C1y C    21.2100  -18.9700
            2   C1x C    21.2100  -20.3700
            3   C1x C    19.9500  -21.0700
            4   C1y C    18.7600  -20.3700
            5   C1x C    18.7600  -18.9700
            6   C1x C    19.9500  -18.2700
            7   C1b C    17.5700  -21.0700
            8   N1a N    16.3100  -20.3700
            9   C7a C    22.4000  -18.2700
            10  O7a O    23.5900  -18.9700
            11  O6a O    22.4000  -16.8700
            12  C8y C    24.8500  -18.2700
            13  C8x C    26.0400  -18.9700
            14  C8x C    27.2300  -18.2700
            15  C8y C    27.2300  -16.8700
            16  C8x C    26.0400  -16.1700
            17  C8x C    24.8500  -16.8700
            18  C1b C    28.4200  -16.1700
            19  C1b C    29.6800  -16.8700
            20  C6a C    30.8700  -16.1700
            21  O6a O    32.0600  -16.8700
            22  O6a O    30.8700  -14.7700
BOND        23
            1     9  11 2
            2     5   6 1
            3    10  12 1
            4     6   1 1
            5     4   7 1 #Down
            6     1   2 1
            7     7   8 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  17 2
            13   17  12 1
            14    2   3 1
            15   15  18 1
            16    1   9 1 #Up
            17   18  19 1
            18    3   4 1
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22    4   5 1
            23   20  22 2
///
ENTRY       D07664                      Drug
NAME        Cetrimonium (DCF)
FORMULA     C19H42N
EXACT_MASS  284.3317
MOL_WEIGHT  284.5435
REMARK      ATC code: D08AJ02 R02AA17
            Chemical structure group: DG00427
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 6899-10-1
            PubChem: 96024456
            PDB-CCD: 16A
            LigandBox: D07664
            NIKKAJI: J8.861G
ATOM        20
            1   N1d N    15.0500  -18.6900 #+
            2   C1b C    16.3100  -17.9900
            3   C1b C    17.5000  -18.6900
            4   C1b C    18.6900  -17.9900
            5   C1b C    19.8800  -18.6900
            6   C1b C    21.1400  -17.9900
            7   C1b C    22.3300  -18.6900
            8   C1b C    23.5200  -17.9900
            9   C1b C    24.7800  -18.6900
            10  C1b C    25.9700  -17.9900
            11  C1b C    27.1600  -18.6900
            12  C1b C    28.3500  -17.9900
            13  C1b C    29.6100  -18.6900
            14  C1b C    30.8000  -17.9200
            15  C1b C    32.0600  -18.6200
            16  C1b C    33.3200  -17.9200
            17  C1a C    34.5100  -18.6200
            18  C1a C    13.8600  -19.3900
            19  C1a C    14.3500  -17.5000
            20  C1a C    15.7500  -19.8800
BOND        19
            1     4   5 1
            2    10  11 1
            3    11  12 1
            4     5   6 1
            5    12  13 1
            6     2   3 1
            7    13  14 1
            8     6   7 1
            9    14  15 1
            10   15  16 1
            11    7   8 1
            12   16  17 1
            13    3   4 1
            14    8   9 1
            15    1   2 1
            16    9  10 1
            17    1  18 1
            18    1  19 1
            19    1  20 1
///
ENTRY       D07665                      Drug
NAME        Cetrorelix (INN);
            Cetrotide (TN)
FORMULA     C70H92ClN17O14
EXACT_MASS  1429.6698
MOL_WEIGHT  1431.038
REMARK      ATC code: H01CC02
            Chemical structure group: DG00505
            Product (DG00505): D01685<JP/US>
EFFICACY    Gonadotropin-releasing hormone receptor antagonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 120287-85-6
            PubChem: 51091968
            ChEBI: 59224
            LigandBox: D07665
            NIKKAJI: J389.231J
ATOM        102
            1   C8x C     5.8519  -19.7278
            2   C8x C     5.8519  -21.1168
            3   C8x C     7.0325  -21.8113
            4   C8x C     7.0325  -19.0333
            5   C8y C     8.2826  -19.7278
            6   C8y C     8.2826  -21.1168
            7   C8x C     9.4632  -21.8113
            8   C8x C    10.6438  -21.1168
            9   C8y C    10.6438  -19.7278
            10  C8x C     9.4632  -19.0333
            11  C1b C    11.8245  -19.0333
            12  C1c C    13.0745  -19.7278
            13  C5a C    14.2552  -19.0333
            14  N1b N    15.4358  -19.7278
            15  C1c C    16.6859  -19.0333
            16  C5a C    17.8665  -19.7278
            17  N1b N    19.0471  -19.0333
            18  C1c C    20.2277  -19.7278
            19  C5a C    21.4778  -18.9639
            20  N1b N    22.6584  -19.6584
            21  C1c C    23.8391  -18.9639
            22  C5a C    25.0891  -19.6584
            23  N1b N    26.2698  -18.9639
            24  C1c C    27.4504  -19.6584
            25  N1b N    13.0745  -21.5335
            26  O5a O    14.2552  -17.6443
            27  C1b C    16.6859  -17.4360
            28  C8y C    17.8665  -16.7415
            29  C8x C    19.0471  -17.4360
            30  C8x C    20.2277  -16.7415
            31  C8y C    20.2277  -15.3525
            32  C8x C    19.0471  -14.6581
            33  C8x C    17.8665  -15.3525
            34  X   Cl   21.4778  -14.6581
            35  O5a O    17.8665  -21.1168
            36  C1b C    20.2277  -21.3251
            37  C8y C    21.4778  -21.9502
            38  C8x C    21.4778  -23.3391
            39  C8x C    22.6584  -24.0336
            40  C8x C    23.8391  -23.3391
            41  N5x N    23.8391  -21.9502
            42  C8x C    22.6584  -21.2557
            43  O5a O    21.4778  -17.5749
            44  C1b C    23.8391  -17.5749
            45  O5a O    25.0891  -21.0473
            46  C1b C    27.4504  -21.2557
            47  C5a C    28.6310  -18.9639
            48  N1b N    29.8811  -19.6584
            49  C1c C    31.0617  -18.9639
            50  C5a C    32.2423  -19.6584
            51  N1b N    33.4924  -18.9639
            52  C1c C    34.6730  -19.6584
            53  C5a C    35.8537  -18.9639
            54  N1b N    37.0343  -19.6584
            55  C1c C    38.2844  -18.9639
            56  C5a C    39.4650  -19.6584
            57  N1y N    40.6456  -18.9639
            58  O5a O    32.2423  -21.0473
            59  O5a O    28.6310  -17.5749
            60  C1b C    31.0617  -17.5749
            61  C1b C    32.2423  -16.8804
            62  C1b C    32.2423  -15.4914
            63  N1b N    33.4924  -14.7970
            64  C5a C    34.6730  -15.4914
            65  N1a N    35.8537  -14.7970
            66  O5a O    34.6730  -16.8804
            67  C8y C    28.7005  -21.9502
            68  C8x C    28.7005  -23.3391
            69  C8x C    29.8811  -24.0336
            70  C8y C    31.0617  -23.3391
            71  C8x C    31.0617  -21.9502
            72  C8x C    29.8811  -21.2557
            73  O1a O    32.3118  -24.0336
            74  C1b C    34.6730  -21.4640
            75  C1c C    35.8537  -22.1585
            76  O5a O    35.8537  -17.5749
            77  O5a O    39.4650  -21.0473
            78  C1y C    42.0346  -19.3111
            79  C1x C    42.7985  -18.1305
            80  C1x C    41.8957  -17.0888
            81  C1x C    40.6456  -17.5749
            82  C1b C    38.2844  -17.5749
            83  C1b C    39.4650  -16.8804
            84  C1b C    39.4650  -15.4914
            85  N1b N    40.6456  -14.7970
            86  C5a C    14.2552  -22.2279
            87  O5a O    14.2552  -23.6169
            88  O1a O    25.0891  -16.8804
            89  C2c C    40.6456  -13.4080
            90  N1a N    41.8957  -12.7135
            91  N2a N    39.4650  -12.7135
            92  C1a C    35.8537  -23.5475
            93  C1a C    37.1037  -21.4640
            94  C1a C    15.4358  -21.5335
            95  C5a C    42.0346  -20.7001
            96  O5a O    40.8539  -21.3946
            97  N1b N    43.2152  -21.3946
            98  C1c C    44.3958  -20.7001
            99  C5a C    45.5764  -21.3946
            100 C1a C    44.3958  -19.3111
            101 N1a N    46.7571  -20.7001
            102 O5a O    45.5764  -22.7835
BOND        107
            1    52  53 1
            2    53  54 1
            3    13  26 2
            4    54  55 1
            5    11  12 1
            6    55  56 1
            7    15  27 1 #Down
            8    56  57 1
            9    50  58 2
            10   27  28 1
            11   47  59 2
            12   12  13 1
            13   49  60 1 #Down
            14    1   2 2
            15   60  61 1
            16   13  14 1
            17   61  62 1
            18    2   3 1
            19   62  63 1
            20   14  15 1
            21   63  64 1
            22   28  29 2
            23   64  65 1
            24   29  30 1
            25   64  66 2
            26   30  31 2
            27   46  67 1
            28   31  32 1
            29   32  33 2
            30   33  28 1
            31    3   6 2
            32   31  34 1
            33   67  68 2
            34   68  69 1
            35   69  70 2
            36   70  71 1
            37   71  72 2
            38   72  67 1
            39   15  16 1
            40   70  73 1
            41   16  35 2
            42   52  74 1 #Down
            43    5   4 2
            44   74  75 1
            45   18  36 1 #Up
            46   53  76 2
            47   16  17 1
            48   56  77 2
            49   36  37 1
            50    5   6 1
            51   17  18 1
            52    6   7 1
            53   57  78 1
            54   78  79 1
            55   79  80 1
            56   80  81 1
            57   81  57 1
            58   18  19 1
            59    7   8 2
            60   37  38 2
            61   38  39 1
            62   39  40 2
            63   40  41 1
            64   41  42 2
            65   42  37 1
            66   19  20 1
            67   55  82 1 #Up
            68   19  43 2
            69   82  83 1
            70    8   9 1
            71   83  84 1
            72   21  44 1 #Up
            73   84  85 1
            74   20  21 1
            75   25  86 1
            76   22  45 2
            77   86  87 2
            78    9  10 2
            79   24  46 1 #Down
            80   44  88 1
            81   21  22 1
            82   85  89 1
            83   24  47 1
            84   89  90 1
            85   10   5 1
            86   89  91 2
            87   47  48 1
            88   75  92 1
            89   22  23 1
            90   75  93 1
            91   48  49 1
            92    4   1 1
            93   49  50 1
            94   23  24 1
            95   50  51 1
            96    9  11 1
            97   51  52 1
            98   12  25 1 #Down
            99   86  94 1
            100  78  95 1 #Up
            101  95  96 2
            102  95  97 1
            103  97  98 1
            104  98  99 1
            105  98 100 1 #Down
            106  99 101 1
            107  99 102 2
///
ENTRY       D07666                      Drug
NAME        Cetylpyridinium (DCF)
FORMULA     C21H38N
EXACT_MASS  304.3004
MOL_WEIGHT  304.5331
REMARK      ATC code: B05CA01 D08AJ03 D09AA07 R02AA06
            Chemical structure group: DG00184
            Product (DG00184): D01062<JP>
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 7773-52-6
            PubChem: 96024457
            LigandBox: D07666
            NIKKAJI: J66.625D
ATOM        22
            1   C1b C    12.5399  -13.4523
            2   C1b C    13.8009  -14.1529
            3   C1b C    14.9918  -13.5224
            4   C1b C    16.1827  -14.2229
            5   C1b C    17.4436  -13.5224
            6   C1b C    18.6345  -14.2229
            7   C1b C    19.8254  -13.5224
            8   C1b C    21.0864  -14.2930
            9   C1b C    22.2773  -13.5925
            10  C1b C    23.4682  -14.2930
            11  C1b C    24.7291  -13.6625
            12  C1b C    25.9901  -14.3630
            13  C1b C    27.1109  -13.6625
            14  C1b C    28.3718  -14.4331
            15  C1b C    29.5627  -13.7326
            16  N5y N    30.7536  -14.4331 #+
            17  C8x C    30.7536  -15.8341
            18  C8x C    31.9445  -16.5347
            19  C8x C    33.2054  -15.8341
            20  C8x C    33.2055  -14.5031
            21  C8x C    32.0146  -13.8026
            22  C1a C    11.2790  -14.2229
BOND        22
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13    1   2 1
            14    2   3 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21    3   4 1
            22    1  22 1
///
ENTRY       D07667                      Drug
NAME        Cevimeline (INN)
FORMULA     C10H17NOS
EXACT_MASS  199.1031
MOL_WEIGHT  199.3131
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N07AX03
            Chemical structure group: DG00993
            Product (DG00993): D00661<JP/US>
EFFICACY    Salivation accelaletor, Muscarinic acetylcholine receptor agonist
COMMENT     Arecoline derivative
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 107233-08-9
            PubChem: 51091969
            ChEBI: 3568
            LigandBox: D07667
            NIKKAJI: J1.049.900C
ATOM        13
            1   C1z C    24.2900  -17.4300
            2   C1y C    24.2900  -16.0300
            3   C1x C    23.0300  -18.2000
            4   C1x C    23.0300  -15.2600
            5   C1x C    23.4500  -16.8700
            6   N1y N    21.7700  -17.4300
            7   C1x C    21.7700  -16.0300
            8   C1x C    22.7500  -16.3800
            9   O2x O    24.2900  -18.8300
            10  C1y C    25.6900  -19.3200
            11  S2x S    26.5300  -18.1300
            12  C1x C    25.6900  -16.9400
            13  C1a C    26.1100  -20.6500
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   7 1
            9     6   8 1
            10    1   9 1 #Up
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14    1  12 1
            15   10  13 1 #Down
///
ENTRY       D07668                      Drug
NAME        Chlorhexidine (INN);
            Dentisept [veterinary] (TN);
            Merfen-incolore (TN)
FORMULA     C22H30Cl2N10
EXACT_MASS  504.2032
MOL_WEIGHT  505.4466
REMARK      Same as: C06902
            ATC code: A01AB03 B05CA02 D08AC02 D09AA12 R02AA05 S01AX09 S02AA09 S03AA04
            Chemical structure group: DG00001
            Product (DG00001): D00858<JP/US>
EFFICACY    Antiseptic, Disinfectant, Cell membrane function inhibitor
COMMENT     Biguanide
TARGET      Lipopolysaccharide
            Lipoteichoic acid
DBLINKS     CAS: 55-56-1
            PubChem: 51091970
            ChEBI: 3614
            LigandBox: D07668
            NIKKAJI: J4.561F
ATOM        34
            1   C8y C    13.8600  -17.5700
            2   N1b N    15.0500  -18.2700
            3   C8x C    12.6000  -18.2700
            4   C8x C    13.8600  -16.1700
            5   C2c C    16.2400  -17.5700
            6   C8x C    11.4100  -17.5700
            7   C8x C    12.6000  -15.4700
            8   N1b N    17.5000  -18.2700
            9   N2a N    16.2400  -16.1700
            10  C8y C    11.4100  -16.1700
            11  C2c C    18.6900  -17.5700
            12  X   Cl   10.2200  -15.4700
            13  N1b N    19.8800  -18.2700
            14  N2a N    18.6900  -16.1700
            15  C1b C    21.1400  -17.5700
            16  C1b C    22.3300  -18.2700
            17  C1b C    23.5200  -17.5700
            18  C1b C    24.7800  -18.2700
            19  C1b C    25.9700  -17.5700
            20  C1b C    27.1600  -18.2700
            21  N1b N    28.4200  -17.5700
            22  C2c C    29.6100  -18.2700
            23  N1b N    30.8000  -17.5700
            24  N2a N    29.6100  -19.6700
            25  C2c C    32.0600  -18.2700
            26  N1b N    33.2500  -17.5700
            27  N2a N    32.0600  -19.6700
            28  C8y C    34.4400  -18.2700
            29  C8x C    34.4400  -19.6700
            30  C8x C    35.7000  -17.5700
            31  C8x C    35.7000  -20.3700
            32  C8x C    36.8900  -18.2700
            33  C8y C    36.8900  -19.6700
            34  X   Cl   38.0800  -20.3700
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
///
ENTRY       D07669                      Drug
NAME        Chlorhexidine acetate (USP);
            Chlorhexidine diacetate;
            Nolvasan (TN)
FORMULA     C22H30Cl2N10. (C2H4O2)2
EXACT_MASS  624.2455
MOL_WEIGHT  625.5505
REMARK      Same as: C18372
            ATC code: A01AB03 B05CA02 D08AC02 D09AA12 R02AA05 S01AX09 S02AA09 S03AA04
            Chemical structure group: DG00001
            Product (DG00001): D00858<JP/US>
EFFICACY    Antiseptic, Disinfectant, Cell membrane function inhibitor
COMMENT     Biguanide
TARGET      Lipopolysaccharide
            Lipoteichoic acid
DBLINKS     CAS: 56-95-1
            PubChem: 51091971
            ChEBI: 81711
            LigandBox: D07669
            NIKKAJI: J231.284K
ATOM        42
            1   C8y C    16.0337  -20.5147
            2   N1b N    17.2240  -21.2149
            3   C8x C    14.7733  -21.2149
            4   C8x C    16.0337  -19.1143
            5   C2c C    18.4143  -20.5147
            6   C8x C    13.5830  -20.5147
            7   C8x C    14.7733  -18.4141
            8   N1b N    19.6747  -21.2149
            9   N2a N    18.4143  -19.1143
            10  C8y C    13.5830  -19.1143
            11  C2c C    20.8650  -20.5147
            12  X   Cl   12.3927  -18.4141
            13  N1b N    22.0553  -21.2149
            14  N2a N    20.8650  -19.1143
            15  C1b C    23.3156  -20.5147
            16  C1b C    24.5059  -21.2149
            17  C1b C    25.6963  -20.5147
            18  C1b C    26.9566  -21.2149
            19  C1b C    28.1469  -20.5147
            20  C1b C    29.3372  -21.2149
            21  N1b N    30.5976  -20.5147
            22  C2c C    31.7879  -21.2149
            23  N1b N    32.9782  -20.5147
            24  N2a N    31.7879  -22.6152
            25  C2c C    34.2385  -21.2149
            26  N1b N    35.4288  -20.5147
            27  N2a N    34.2385  -22.6152
            28  C8y C    36.6192  -21.2149
            29  C8x C    36.6192  -22.6152
            30  C8x C    37.8795  -20.5147
            31  C8x C    37.8795  -23.3154
            32  C8x C    39.0698  -21.2149
            33  C8y C    39.0698  -22.6152
            34  X   Cl   40.2601  -23.3154
            35  C6a C    45.5075  -21.9132
            36  C1a C    46.6979  -22.6134
            37  O6a O    44.3172  -22.6134
            38  O6a O    45.5075  -20.5128
            39  C6a C    45.5075  -21.9132
            40  C1a C    46.6979  -22.6134
            41  O6a O    44.3172  -22.6134
            42  O6a O    45.5075  -20.5128
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
            36   35  36 1
            37   35  37 1
            38   35  38 2
            39   39  40 1
            40   39  41 1
            41   39  42 2
BRACKET     1    42.6300  -23.5200   42.6300  -19.6000
            1    48.6500  -19.6000   48.6500  -23.5200
            1  2
  ORIGINAL  1   35  36  37  38
  REPEAT    1   39  40  41  42
///
ENTRY       D07670                      Drug
NAME        Chlormadinone (INN)
FORMULA     C21H27ClO3
EXACT_MASS  362.1649
MOL_WEIGHT  362.8903
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
            Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DB06
            Chemical structure group: DG00469
            Product (DG00469): D01299<JP>
EFFICACY    Menstruation disorder agent, Prostatic hyperplasia treatment, Progesterone receptor agonist, Androgen receptor antagonist
COMMENT     Progestin, Pregnadien derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 1961-77-9
            PubChem: 51091972
            LigandBox: D07670
            NIKKAJI: J13.853C
ATOM        25
            1   C1z C    22.2255  -14.2313
            2   C1z C    21.0340  -14.8622
            3   C1x C    23.3470  -14.8622
            4   O1a O    23.3470  -13.5304
            5   C5a C    22.2255  -12.8295
            6   C1y C    21.0340  -16.2640
            7   C1x C    19.8424  -14.1612
            8   C1a C    21.0340  -13.5304
            9   C1x C    23.3470  -16.2640
            10  C1a C    21.0339  -12.1285
            11  O5a O    23.4170  -12.1285
            12  C1y C    19.8424  -16.9650
            13  C1x C    18.6508  -14.8622
            14  C1y C    18.6508  -16.2640
            15  C2x C    19.8424  -18.2968
            16  C1z C    17.4592  -16.8949
            17  C2y C    18.6508  -18.9977
            18  C2y C    17.4592  -18.2968
            19  C1x C    16.2676  -16.1939
            20  C1a C    17.4592  -15.5631
            21  X   Cl   18.6507  -20.3295
            22  C2x C    16.2676  -18.9977
            23  C1x C    15.0760  -16.8949
            24  C5x C    15.0760  -18.2968
            25  O5x O    13.8844  -18.9977
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   22  24 1
            24   24  25 2
            25    6   9 1
            26   13  14 1
            27   17  18 1
            28   23  24 1
///
ENTRY       D07671                      Drug
NAME        Chlormethine (INN);
            Mechlorethamine
FORMULA     C5H11Cl2N
EXACT_MASS  155.0269
MOL_WEIGHT  156.0535
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Same as: C07115
            ATC code: L01AA05
            Chemical structure group: DG00677
            Product (DG00677): D04872<US>
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     nitrogen mustards
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 51-75-2
            PubChem: 51091973
            ChEBI: 28925
            LigandBox: D07671
            NIKKAJI: J2.305A
ATOM        8
            1   N1c N    24.1500  -17.5000
            2   C1b C    22.9600  -16.8700
            3   C1b C    25.3400  -16.8700
            4   C1a C    24.1500  -18.9700
            5   C1b C    21.7000  -17.5000
            6   C1b C    26.6000  -17.5000
            7   X   Cl   20.5100  -16.8700
            8   X   Cl   27.7900  -16.8700
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
///
ENTRY       D07672                      Drug
NAME        Cetrimonium chloride (BAN);
            Surfaktivo (TN)
FORMULA     C19H42N. Cl
EXACT_MASS  319.3006
MOL_WEIGHT  319.9965
REMARK      ATC code: D08AJ02 R02AA17
            Chemical structure group: DG00427
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 112-02-7
            PubChem: 51091974
            LigandBox: D07672
            NIKKAJI: J237.193F
ATOM        21
            1   N1d N    15.0500  -17.9200 #+
            2   C1b C    16.3100  -17.2200
            3   C1b C    17.5000  -17.9200
            4   C1b C    18.6900  -17.2200
            5   C1b C    19.8800  -17.9200
            6   C1b C    21.1400  -17.2200
            7   C1b C    22.3300  -17.9200
            8   C1b C    23.5200  -17.2200
            9   C1b C    24.7800  -17.9200
            10  C1b C    25.9700  -17.2200
            11  C1b C    27.1600  -17.9200
            12  C1b C    28.2800  -17.2200
            13  C1b C    29.5400  -17.9200
            14  C1b C    30.7300  -17.1500
            15  C1b C    31.9900  -17.8500
            16  C1b C    33.2500  -17.1500
            17  C1a C    34.4400  -17.8500
            18  C1a C    13.8600  -18.6200
            19  C1a C    14.3500  -16.7300
            20  C1a C    15.7500  -19.1100
            21  X   Cl   17.7100  -14.2800 #-
BOND        19
            1     4   5 1
            2    10  11 1
            3    11  12 1
            4     5   6 1
            5    12  13 1
            6     2   3 1
            7    13  14 1
            8     6   7 1
            9    14  15 1
            10   15  16 1
            11    7   8 1
            12   16  17 1
            13    3   4 1
            14    8   9 1
            15    1   2 1
            16    9  10 1
            17    1  18 1
            18    1  19 1
            19    1  20 1
///
ENTRY       D07673                      Drug
NAME        Cetrimonium tosilate;
            Sterilene (TN)
FORMULA     C19H42N. C7H7O3S
EXACT_MASS  455.3433
MOL_WEIGHT  455.7372
REMARK      ATC code: D08AJ02 R02AA17
            Chemical structure group: DG00427
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 138-32-9
            PubChem: 51091975
            LigandBox: D07673
            NIKKAJI: J422.613E J676.924A
ATOM        31
            1   N1d N    17.2218  -21.6322 #+
            2   C1b C    18.4820  -20.9321
            3   C1b C    19.6721  -21.6322
            4   C1b C    20.8623  -20.9321
            5   C1b C    22.0524  -21.6322
            6   C1b C    23.3126  -20.9321
            7   C1b C    24.5027  -21.6322
            8   C1b C    25.6928  -20.9321
            9   C1b C    26.9530  -21.6322
            10  C1b C    28.1431  -20.9321
            11  C1b C    29.3333  -21.6322
            12  C1b C    30.4534  -20.9321
            13  C1b C    31.7136  -21.6322
            14  C1b C    32.9037  -20.8621
            15  C1b C    34.1639  -21.5622
            16  C1b C    35.4240  -20.8621
            17  C1a C    36.6142  -21.5622
            18  C1a C    16.0317  -22.3322
            19  C1a C    16.5217  -20.4420
            20  C1a C    17.9219  -22.8223
            21  S4a S    41.6024  -19.0402
            22  O1d O    40.1800  -19.0457
            23  O1d O    42.9797  -19.0683
            24  O1d O    41.6140  -17.6404 #-
            25  C8x C    40.3900  -21.1400
            26  C8x C    40.3900  -22.5400
            27  C8y C    41.6024  -23.2400
            28  C8x C    42.8149  -22.5400
            29  C8x C    42.8149  -21.1400
            30  C8y C    41.6024  -20.4400
            31  C1a C    41.6024  -24.6398
BOND        30
            1     4   5 1
            2    10  11 1
            3    11  12 1
            4     5   6 1
            5    12  13 1
            6     2   3 1
            7    13  14 1
            8     6   7 1
            9    14  15 1
            10   15  16 1
            11    7   8 1
            12   16  17 1
            13    3   4 1
            14    8   9 1
            15    1   2 1
            16    9  10 1
            17    1  18 1
            18    1  19 1
            19    1  20 1
            20   21  22 2
            21   21  23 2
            22   21  24 1
            23   25  26 2
            24   26  27 1
            25   27  28 2
            26   28  29 1
            27   29  30 2
            28   25  30 1
            29   27  31 1
            30   21  30 1
///
ENTRY       D07674                      Drug
NAME        Chloramphenicol stearate;
            Quemicetina (TN)
FORMULA     C29H46Cl2N2O6
EXACT_MASS  588.2733
MOL_WEIGHT  589.5913
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      ATC code: D06AX02 D10AF03 G01AA05 J01BA01 S01AA01 S02AA01 S03AA08
            Chemical structure group: DG00399
            Product (DG00399): D00104<JP> D02185<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
            Active form of prodrug: Chloramphenicol [DR:D00104]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 16255-48-4
            PubChem: 51091976
            ChEBI: 177426
            LigandBox: D07674
            NIKKAJI: J286.850D
ATOM        39
            1   C8y C     8.9879  -15.5006
            2   C1c C     8.9879  -16.9031
            3   C8x C     7.7958  -14.7994
            4   C8x C    10.2501  -14.7994
            5   C1c C    10.2501  -17.6043
            6   O1a O     7.7958  -17.6043
            7   C8x C     7.7958  -13.3268
            8   C8x C    10.2501  -13.3268
            9   N1b N    11.4422  -16.9031
            10  C1b C    10.2500  -19.0068
            11  C8y C     8.9879  -12.6255
            12  C5a C    12.6343  -17.6043
            13  O7a O     9.0579  -19.7081
            14  N2b N     8.9879  -11.2231 #+
            15  C1c C    13.8966  -16.9031
            16  O5a O    12.6343  -19.0068
            17  O3a O     7.7958  -10.5218
            18  O3a O    10.2501  -10.5218 #-
            19  X   Cl   15.0887  -17.6043
            20  X   Cl   13.8966  -15.5006
            21  C7a C     9.0579  -21.1105
            22  O6a O     7.8658  -21.8118
            23  C1b C    10.2500  -21.8118
            24  C1b C    11.5122  -21.1105
            25  C1b C    12.7043  -21.8118
            26  C1b C    13.8964  -21.1105
            27  C1b C    15.0885  -21.8118
            28  C1b C    16.3508  -21.1105
            29  C1b C    17.5429  -21.8118
            30  C1b C    18.7350  -21.1105
            31  C1b C    19.9271  -21.8118
            32  C1b C    21.1192  -21.1105
            33  C1b C    22.3814  -21.8118
            34  C1b C    23.5735  -21.1807
            35  C1b C    24.7657  -21.8118
            36  C1b C    25.9578  -21.1807
            37  C1b C    27.1499  -21.8118
            38  C1b C    28.3379  -21.0665
            39  C1a C    29.5696  -21.7184
BOND        39
            1    15  19 1
            2    15  20 1
            3     8  11 1
            4    13  21 1
            5     1   2 1
            6    21  22 2
            7     1   3 2
            8    21  23 1
            9     1   4 1
            10   23  24 1
            11    2   5 1
            12   24  25 1
            13    2   6 1 #Down
            14   25  26 1
            15    3   7 1
            16   26  27 1
            17    4   8 2
            18   27  28 1
            19    5   9 1
            20   28  29 1
            21    5  10 1
            22   29  30 1
            23    7  11 2
            24   30  31 1
            25    9  12 1
            26   31  32 1
            27   10  13 1
            28   32  33 1
            29   11  14 1
            30   33  34 1
            31   12  15 1
            32   34  35 1
            33   12  16 2
            34   35  36 1
            35   14  17 2
            36   36  37 1
            37   14  18 1
            38   37  38 1
            39   38  39 1
///
ENTRY       D07675                      Drug
NAME        Chloramphenicol succinate;
            Chloramphenicol ICN (TN)
FORMULA     C15H16Cl2N2O8
EXACT_MASS  422.0284
MOL_WEIGHT  423.2021
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      Same as: C11727
            ATC code: D06AX02 D10AF03 G01AA05 J01BA01 S01AA01 S02AA01 S03AA08
            Chemical structure group: DG00399
            Product (DG00399): D00104<JP> D02185<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
            Active form of prodrug: Chloramphenicol [DR:D00104]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 3544-94-3
            PubChem: 51091977
            ChEBI: 3606
            PDB-CCD: CL8
            LigandBox: D07675
            NIKKAJI: J186.557I
ATOM        27
            1   C8y C    21.4900  -15.5400
            2   C1c C    21.4900  -16.9400
            3   C8x C    20.3000  -14.7700
            4   C8x C    22.7500  -14.7700
            5   C1c C    22.7500  -17.5700
            6   O1a O    20.3000  -17.5700
            7   C8x C    20.3000  -13.3700
            8   C8x C    22.7500  -13.3700
            9   N1b N    23.9400  -16.9400
            10  C8y C    21.4900  -12.7400
            11  C5a C    25.1300  -17.6400
            12  N2b N    21.4900  -11.3400 #+
            13  C1c C    26.3200  -16.9400
            14  O5a O    25.1300  -18.9700
            15  O3a O    20.3000  -10.6400
            16  O3a O    22.6800  -10.6400 #-
            17  X   Cl   27.5100  -17.6400
            18  X   Cl   26.3200  -15.5400
            19  C1b C    22.7500  -19.0400
            20  O7a O    21.4900  -19.7400
            21  C7a C    21.4900  -21.1400
            22  O6a O    20.3000  -21.8400
            23  C1b C    22.7500  -21.8400
            24  C1b C    24.0100  -21.1400
            25  C6a C    25.2000  -21.8400
            26  O6a O    26.3900  -21.1400
            27  O6a O    25.2000  -23.3100
BOND        27
            1     5   9 1
            2     7  10 2
            3     9  11 1
            4    10  12 1
            5    11  13 1
            6    11  14 2
            7    12  15 2
            8    12  16 1
            9    13  17 1
            10   13  18 1
            11    8  10 1
            12    1   2 1
            13    1   3 2
            14    1   4 1
            15    2   5 1
            16    2   6 1 #Down
            17    3   7 1
            18    4   8 2
            19    5  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
///
ENTRY       D07676                      Drug
NAME        Chlormidazole hydrochloride;
            Unfungicid (TN)
FORMULA     C15H13ClN2. HCl
EXACT_MASS  292.0534
MOL_WEIGHT  293.1911
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC04
            Chemical structure group: DG00364
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 54118-67-1
            PubChem: 51091978
            LigandBox: D07676
ATOM        19
            1   C8x C    21.7000  -19.1800
            2   C8x C    21.7000  -20.5800
            3   C8x C    22.8900  -21.2800
            4   C8y C    24.1500  -20.5800
            5   C8y C    24.1500  -19.1800
            6   C8x C    22.8900  -18.4800
            7   N5x N    25.4800  -21.0000
            8   C8y C    26.2500  -19.8800
            9   N4y N    25.4800  -18.7600
            10  C1a C    27.7200  -19.8800
            11  C1b C    25.4800  -17.3600
            12  C8y C    24.2900  -16.6600
            13  C8x C    24.2900  -15.2600
            14  C8x C    23.1000  -14.5600
            15  C8y C    21.8400  -15.2600
            16  C8x C    21.8400  -16.6600
            17  C8x C    23.1000  -17.3600
            18  X   Cl   20.6500  -14.5600
            19  X   Cl   30.8000  -17.7800
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
///
ENTRY       D07677                      Drug
NAME        Chloroacetic acid;
            Acetocaustin (TN)
FORMULA     C2H3ClO2
EXACT_MASS  93.9822
MOL_WEIGHT  94.497
REMARK      Same as: C06755
EFFICACY    Caustic
COMMENT     Remove of common warts (verry vulgares)
DBLINKS     CAS: 79-11-8
            PubChem: 51091979
            ChEBI: 27869
            PDB-CCD: R3W
            LigandBox: D07677
            NIKKAJI: J2.409K
ATOM        5
            1   C6a C    24.7800  -18.2700
            2   C1b C    23.5900  -18.9700
            3   O6a O    25.9700  -18.9700
            4   O6a O    24.7800  -16.8700
            5   X   Cl   22.3300  -18.2700
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       D07678                      Drug
NAME        Chloroprocaine (INN)
FORMULA     C13H19ClN2O2
EXACT_MASS  270.1135
MOL_WEIGHT  270.7552
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C07877
            ATC code: N01BA04
            Chemical structure group: DG00800
            Product (DG00800): D00732<US>
EFFICACY    Anesthetic (local)
COMMENT     Ester-type
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 133-16-4
            PubChem: 51091980
            ChEBI: 3636
            LigandBox: D07678
            NIKKAJI: J5.584K
ATOM        18
            1   C8y C    21.7700  -17.5700
            2   C8y C    21.7700  -16.1700
            3   C7a C    22.9600  -18.2700
            4   C8x C    20.5800  -18.2700
            5   C8x C    20.5800  -15.4700
            6   X   Cl   22.9600  -15.4700
            7   O7a O    24.2200  -17.5700
            8   O6a O    22.9600  -19.6700
            9   C8x C    19.3900  -17.5700
            10  C8y C    19.3900  -16.1700
            11  C1b C    25.4100  -18.2700
            12  N1a N    18.1300  -15.4700
            13  C1b C    26.6700  -17.5700
            14  N1c N    27.8600  -18.2700
            15  C1b C    29.0500  -17.5700
            16  C1b C    27.8600  -19.6700
            17  C1a C    30.2400  -18.2700
            18  C1a C    29.0500  -20.3700
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    9  10 2
///
ENTRY       D07679                      Drug
NAME        Chloropyramine hydrochloride;
            Avapena (TN)
FORMULA     C16H20ClN3. HCl
EXACT_MASS  325.1113
MOL_WEIGHT  326.264
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA09 R06AC03
            Chemical structure group: DG00384
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 6170-42-9
            PubChem: 51091981
            LigandBox: D07679
            NIKKAJI: J220.300F
ATOM        21
            1   N5x N    23.5900  -18.9700
            2   C8x C    23.5900  -20.4400
            3   C8x C    24.8500  -21.1400
            4   C8x C    26.0400  -20.4400
            5   C8x C    26.0400  -18.9700
            6   C8y C    24.8500  -18.2700
            7   N1c N    24.8500  -16.8700
            8   C1b C    23.5900  -16.1700
            9   C1b C    26.0400  -16.1700
            10  C1b C    27.2300  -16.8700
            11  N1c N    28.4200  -16.1700
            12  C1a C    29.6100  -16.8700
            13  C1a C    28.4200  -14.7700
            14  C8y C    22.4000  -16.8700
            15  C8x C    21.2100  -16.1700
            16  C8x C    20.0200  -16.8700
            17  C8y C    20.0200  -18.2700
            18  C8x C    21.2100  -18.9700
            19  C8x C    22.4000  -18.2700
            20  X   Cl   18.7600  -19.0400
            21  X   Cl   32.0600  -19.4600
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
///
ENTRY       D07680                      Drug
NAME        Chloroquine sulfate;
            Nivaquine (TN)
FORMULA     C18H26ClN3. H2SO4
EXACT_MASS  417.1489
MOL_WEIGHT  417.9506
REMARK      ATC code: P01BA01
            Chemical structure group: DG01014
            Product (DG01014): D02125<US>
EFFICACY    Antimalarial, Antirheumatic
COMMENT     Aminoquinoline derivative
INTERACTION  
DBLINKS     CAS: 132-73-0
            PubChem: 51091982
            LigandBox: D07680
            NIKKAJI: J623.714B
ATOM        27
            1   S4a S    29.5791  -20.4887
            2   O1d O    28.1806  -20.4887
            3   O1d O    30.9776  -20.4887
            4   O1d O    29.5791  -19.0902
            5   O1d O    29.5791  -21.8872
            6   N1b N    22.1669  -17.5518
            7   C1c C    23.3556  -16.8526
            8   C1b C    24.5444  -17.5518
            9   C1a C    23.3556  -15.4541
            10  C1b C    25.8030  -16.8526
            11  C1b C    26.9918  -17.5518
            12  N1c N    28.1806  -16.8526
            13  C1b C    29.4392  -17.5518
            14  C1b C    28.1806  -15.4541
            15  C1a C    30.6280  -16.9225
            16  C1a C    29.4392  -14.8247
            17  C8y C    22.1669  -18.9503
            18  C8y C    20.9082  -19.7195
            19  C8y C    20.9082  -21.1180
            20  N5x N    22.1669  -21.8173
            21  C8x C    23.3556  -21.0481
            22  C8x C    23.3556  -19.6496
            23  C8x C    19.7195  -19.0203
            24  C8x C    18.5308  -19.7195
            25  C8y C    18.5308  -21.1180
            26  C8x C    19.7195  -21.8173
            27  X   Cl   17.2721  -21.8173
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   12  14 1
            13   13  15 1
            14   14  16 1
            15    6  17 1
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   17  22 2
            22   18  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  19 1
            27   25  27 1
///
ENTRY       D07681                      Drug
NAME        Chlorothymol;
            Caniprevent [veterinary] (TN);
            Pioral (TN)
FORMULA     C10H13ClO
EXACT_MASS  184.0655
MOL_WEIGHT  184.6626
EFFICACY    Disinfectant
DBLINKS     CAS: 89-68-9
            PubChem: 51091983
            LigandBox: D07681
            NIKKAJI: J4.306K
ATOM        12
            1   C8y C    17.5700  -15.3300
            2   C8x C    17.5700  -16.7300
            3   C8y C    18.7824  -17.4300
            4   C8y C    19.9949  -16.7300
            5   C8x C    19.9949  -15.3300
            6   C8y C    18.7824  -14.6300
            7   C1a C    18.7824  -13.2302
            8   X   Cl   16.3576  -14.6300
            9   C1c C    18.7824  -18.8298
            10  C1a C    17.5532  -19.5397
            11  C1a C    19.9780  -19.5202
            12  O1a O    21.2260  -17.4410
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1
            12    4  12 1
///
ENTRY       D07682                      Drug
NAME        Clazosentan sodium (JAN);
            Pivlaz (TN)
FORMULA     C25H21N9Na2O6S
EXACT_MASS  621.1131
MOL_WEIGHT  621.5355
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
REMARK      Therapeutic category: 2190
            Chemical structure group: DG03076
            Product (DG03076): D07682<JP>
EFFICACY    Vasodilator, Endothelin receptor type A antagonist
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     PubChem: 96024458
ATOM        43
            1   C8y C    24.5000  -15.9600
            2   N5x N    23.3100  -15.2600
            3   C8x C    22.0500  -15.9600
            4   C8y C    22.0500  -17.3600
            5   C8x C    23.3100  -18.0600
            6   C8x C    24.5000  -17.3600
            7   N5x N    25.6900  -18.0600
            8   C8y C    26.9500  -17.3600
            9   N1c N    26.9500  -15.9600
            10  O2a O    29.3300  -20.1600
            11  C1b C    29.3300  -21.5600
            12  C1b C    30.5200  -22.2600
            13  O1a O    31.7100  -21.5600
            14  C8x C    31.7100  -20.1600
            15  C8x C    30.5200  -19.4600
            16  C8y C    24.5000  -20.1600
            17  C8x C    23.3100  -19.4600
            18  C8x C    22.0500  -20.1600
            19  N5x N    22.0500  -21.5600
            20  C8y C    23.3100  -22.2600
            21  C8x C    24.5000  -21.5600
            22  C8y C    25.6900  -19.4600
            23  N5x N    26.8800  -20.1600
            24  C8y C    30.5200  -18.0600
            25  C8x C    32.9000  -19.4600
            26  C8x C    32.9000  -18.0600
            27  C8y C    31.7100  -17.3600
            28  C8y C    28.1400  -18.0600
            29  C8y C    28.1400  -19.4600
            30  O2a O    29.3300  -17.3600
            31  O2a O    31.7100  -15.9600
            32  C1a C    20.8600  -18.0600
            33  O3c O    26.8100  -14.4200
            34  C1a C    32.9700  -15.2600
            35  S4a S    25.6900  -15.2600
            36  O3c O    24.3600  -14.4200
            37  C8y C    23.3272  -23.6599
            38  N5x N    22.1938  -24.5050
            39  N5x N    22.6473  -25.8442
            40  N5x N    24.0611  -25.8267
            41  N4y N    24.4813  -24.4767
            42  Z   Na   28.1566  -15.2500
            43  Z   Na   25.8167  -24.0242
BOND        47
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   20  37 1
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   37  41 1
            45   37  38 2
            46    9  42 1
            47   41  43 1
///
ENTRY       D07683                      Drug
NAME        Chlorphenethazine hydrochloride;
            Marophen (TN)
FORMULA     C16H17ClN2S. HCl
EXACT_MASS  340.0568
MOL_WEIGHT  341.2985
EFFICACY    Anti-emetic, Muscle relaxant, Neuroleptic, Tranquilizer
DBLINKS     CAS: 22632-00-4
            PubChem: 51091984
            LigandBox: D07683
ATOM        21
            1   C8x C    19.9500  -19.3200
            2   C8x C    19.9500  -20.7200
            3   C8x C    21.1400  -21.4200
            4   C8y C    22.4000  -20.7200
            5   C8y C    22.4000  -19.3200
            6   C8x C    21.1400  -18.6200
            7   S2x S    23.5900  -21.4200
            8   C8y C    24.7800  -20.7200
            9   C8y C    24.7800  -19.3200
            10  N4y N    23.5900  -18.6200
            11  C8x C    26.0400  -21.4200
            12  C8x C    27.2300  -20.7200
            13  C8y C    27.2300  -19.3200
            14  C8x C    26.0400  -18.6200
            15  C1b C    23.5900  -17.2200
            16  C1b C    24.7800  -16.5200
            17  N1c N    24.7800  -15.1200
            18  C1a C    25.9700  -14.4200
            19  C1a C    23.5900  -14.4200
            20  X   Cl   28.4200  -18.6200
            21  X   Cl   33.6000  -18.9000
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   13  20 1
///
ENTRY       D07684                      Drug
NAME        Chlorphenoxamine hydrochloride;
            Allergex (TN)
FORMULA     C18H22ClNO. HCl
EXACT_MASS  339.1157
MOL_WEIGHT  340.2873
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA34 R06AA06
            Chemical structure group: DG00391
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Diphenhydramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 562-09-4
            PubChem: 51091985
            LigandBox: D07684
ATOM        22
            1   X   Cl   29.6101  -24.5000
            2   C8x C    20.1600  -23.6600
            3   C8y C    20.1600  -25.0600
            4   C8x C    21.4200  -25.7600
            5   C8x C    22.6100  -25.0600
            6   C8y C    22.6100  -23.6600
            7   C8x C    21.4200  -22.9600
            8   C1d C    23.8700  -22.8900
            9   C8y C    25.0600  -23.5900
            10  C8x C    25.0600  -25.0600
            11  C8x C    26.2500  -25.7600
            12  C8x C    27.5100  -25.0600
            13  C8x C    27.5100  -23.5900
            14  C8x C    26.2500  -22.8900
            15  O2a O    23.8700  -21.5600
            16  C1b C    25.0600  -20.8600
            17  C1b C    26.2500  -21.4900
            18  N1c N    27.4400  -20.8600
            19  C1a C    28.6300  -21.4900
            20  C1a C    27.4400  -19.3900
            21  C1a C    22.6100  -22.1900
            22  X   Cl   18.9700  -25.7600
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    8  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21    8  21 1
            22    3  22 1
///
ENTRY       D07685                      Drug
NAME        Chlorproethazine hydrochloride;
            Neuriplege (TN)
FORMULA     C19H23ClN2S. HCl
EXACT_MASS  382.1037
MOL_WEIGHT  383.3783
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA07
            Chemical structure group: DG00873
EFFICACY    Antipsychotic, Muscle relaxant, Neuroleptic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 4611-02-3
            PubChem: 51091986
            LigandBox: D07685
            NIKKAJI: J300.537B
ATOM        24
            1   C8y C    19.9500  -19.3200
            2   C8x C    19.9500  -20.7200
            3   C8x C    21.1400  -21.4200
            4   C8y C    22.3300  -20.7200
            5   C8y C    22.3300  -19.3200
            6   C8x C    21.1400  -18.6200
            7   S2x S    23.5900  -21.4200
            8   C8y C    24.7800  -20.7200
            9   C8y C    24.7800  -19.3200
            10  N4y N    23.5900  -18.6200
            11  C8x C    26.0400  -21.4200
            12  C8x C    27.2300  -20.7200
            13  C8x C    27.2300  -19.3200
            14  C8x C    26.0400  -18.6200
            15  X   Cl   18.6900  -18.6200
            16  C1b C    23.5900  -17.2200
            17  C1b C    24.7800  -16.5200
            18  C1b C    25.9700  -17.2200
            19  N1c N    27.1600  -16.5200
            20  C1b C    28.3500  -17.2200
            21  C1b C    27.1600  -15.1200
            22  C1a C    28.4200  -14.4200
            23  C1a C    29.6100  -16.5200
            24  X   Cl   32.6900  -20.3000
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    1  15 1
            18   10  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 1
            25   20  23 1
///
ENTRY       D07686                      Drug
NAME        Chlorprothixene acetate;
            Truxal (TN)
FORMULA     C18H18ClNS. C2H4O2
EXACT_MASS  375.106
MOL_WEIGHT  375.9122
REMARK      ATC code: N05AF03
            Chemical structure group: DG00894
EFFICACY    Antipsychotic, Neuroleptic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 58889-16-0
            PubChem: 51091987
            LigandBox: D07686
ATOM        25
            1   C8x C    19.8800  -18.9700
            2   C8x C    19.8800  -20.3700
            3   C8x C    21.0700  -21.1400
            4   C8y C    22.3300  -20.3700
            5   C8y C    22.3300  -18.9700
            6   C8x C    21.0700  -18.2700
            7   S2x S    23.5200  -21.1400
            8   C8y C    24.7800  -20.3700
            9   C8y C    24.7800  -18.9700
            10  C8y C    23.5200  -18.2700
            11  C8x C    25.9700  -21.1400
            12  C8x C    27.1600  -20.3700
            13  C8y C    27.1600  -18.9700
            14  C8x C    25.9700  -18.2700
            15  C2b C    23.5200  -16.8700
            16  C1b C    24.7800  -16.1700
            17  C1b C    25.9700  -16.8700
            18  N1c N    27.1600  -16.1700
            19  C1a C    28.3500  -16.8700
            20  C1a C    27.1600  -14.7700
            21  X   Cl   28.4200  -18.2700
            22  C6a C    33.6700  -19.2500
            23  C1a C    34.8824  -19.9500
            24  O6a O    32.4576  -19.9500
            25  O6a O    33.6700  -17.8500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
            24   22  23 1
            25   22  24 1
            26   22  25 2
///
ENTRY       D07687                      Drug
NAME        Chlorprothixene citrate;
            Truxal (TN)
FORMULA     C18H18ClNS. C6H8O7
EXACT_MASS  507.1119
MOL_WEIGHT  507.9837
REMARK      ATC code: N05AF03
            Chemical structure group: DG00894
EFFICACY    Antipsychotic, Neuroleptic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 861959-57-1
            PubChem: 51091988
            LigandBox: D07687
ATOM        34
            1   C8x C     5.0039  -11.0921
            2   C8x C     5.0039  -12.4945
            3   C8x C     6.1959  -13.2658
            4   C8y C     7.4581  -12.4945
            5   C8y C     7.4581  -11.0921
            6   C8x C     6.1959  -10.3909
            7   S2x S     8.6501  -13.2658
            8   C8y C     9.9123  -12.4945
            9   C8y C     9.9123  -11.0921
            10  C8y C     8.6501  -10.3909
            11  C8x C    11.0342  -13.2658
            12  C8x C    12.2262  -12.4945
            13  C8y C    12.2262  -11.0921
            14  C8x C    11.0342  -10.3909
            15  C2b C     8.6501   -8.9886
            16  C1b C     9.9123   -8.2874
            17  C1b C    11.0342   -8.9886
            18  N1c N    12.2262   -8.2874
            19  C1a C    13.4182   -8.9886
            20  C1a C    12.2262   -6.9551
            21  X   Cl   13.4883  -10.3909
            22  C1d C    20.2300   -9.8700
            23  C1b C    19.0400  -10.5700
            24  C1b C    21.4200  -10.5700
            25  C6a C    20.9300   -8.6800
            26  O1a O    19.5300   -8.6800
            27  C6a C    17.8500   -9.9400
            28  C6a C    21.4200  -11.9700
            29  O6a O    20.2300   -7.4900
            30  O6a O    22.3300   -8.6800
            31  O6a O    16.5900  -10.6400
            32  O6a O    17.8500   -8.5400
            33  O6a O    22.6800  -12.6700
            34  O6a O    20.2300  -12.6700
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
            24   22  23 1
            25   22  24 1
            26   22  25 1
            27   22  26 1
            28   23  27 1
            29   24  28 1
            30   25  29 1
            31   25  30 2
            32   27  31 1
            33   27  32 2
            34   28  33 1
            35   28  34 2
///
ENTRY       D07688                      Drug
NAME        Chlorpyrifos (BAN);
            Zodiac (TN)
FORMULA     C9H11Cl3NO3PS
EXACT_MASS  348.9263
MOL_WEIGHT  350.5863
REMARK      Same as: C14322
EFFICACY    Insecticide, Acetylcholinesterase inhibitor
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 2921-88-2
            PubChem: 51091989
            ChEBI: 34631
            LigandBox: D07688
            NIKKAJI: J3.041D
ATOM        18
            1   O2b O    24.7800  -16.8700
            2   C1b C    27.2300  -15.4700
            3   C1a C    25.9700  -14.7700
            4   P1a P    25.9700  -17.5700
            5   O2b O    25.9700  -18.9700
            6   C1b C    27.1600  -19.6700
            7   C1a C    28.4200  -18.9700
            8   O2b O    27.1600  -16.8700
            9   S0  S    24.7800  -18.2700
            10  C8y C    23.5900  -17.5700
            11  C8y C    22.4000  -16.8700
            12  C8x C    21.1400  -17.5700
            13  C8y C    21.1400  -18.9700
            14  C8y C    22.3300  -19.6700
            15  N5x N    23.5900  -18.9700
            16  X   Cl   22.3300  -21.0700
            17  X   Cl   19.9500  -19.6700
            18  X   Cl   22.4000  -15.4700
BOND        18
            1     1   4 1
            2     8   2 1
            3     2   3 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   4 1
            8     4   9 2
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   14  16 1
            17   13  17 1
            18   11  18 1
///
ENTRY       D07689                      Drug
NAME        Chlortetracycline (INN);
            Aureomycin (TN)
FORMULA     C22H23ClN2O8
EXACT_MASS  478.1143
MOL_WEIGHT  478.8796
SOURCE      Streptomyces aureofaciens [TAX:1894]
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C06571
            ATC code: A01AB21 D06AA02 J01AA03 S01AA02
            Chemical structure group: DG00007
EFFICACY    Antibacterial, Antiprotozoal, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 57-62-5
            PubChem: 51091990
            ChEBI: 27644
            PDB-CCD: CTC
            LigandBox: D07689
            NIKKAJI: J4.583G
ATOM        33
            1   C8x C    18.1300  -17.5700
            2   C8x C    18.1300  -18.9700
            3   C8y C    19.3200  -19.6700
            4   C8y C    20.5100  -18.9700
            5   C8y C    20.5100  -17.5700
            6   C8y C    19.3200  -16.9400
            7   C5x C    21.7000  -19.6700
            8   C2y C    22.8900  -18.9700
            9   C1y C    22.8900  -17.5700
            10  C1z C    21.7000  -16.9400
            11  C2y C    24.1500  -19.6700
            12  C1z C    25.3400  -18.9700
            13  C1y C    25.3400  -17.5700
            14  C1x C    24.1500  -16.9400
            15  C5x C    26.5300  -19.6700
            16  C2y C    27.7200  -18.9700
            17  C2y C    27.7200  -17.5700
            18  C1y C    26.5300  -16.9400
            19  X   Cl   19.3200  -15.5400
            20  O1a O    19.3200  -21.0700
            21  O5x O    21.7000  -21.0700
            22  O1a O    24.1500  -21.0700
            23  O5x O    26.5300  -21.0700
            24  C5a C    28.9800  -19.6700
            25  O1a O    28.9800  -16.8700
            26  N1a N    30.1700  -18.9700
            27  O5a O    28.9800  -21.0700
            28  O1a O    20.5100  -16.2400
            29  C1a C    21.7000  -15.0500
            30  N1c N    26.5300  -15.5400
            31  O1a O    25.3400  -20.3700
            32  C1a C    25.3400  -14.8400
            33  C1a C    27.7200  -14.8400
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   17  25 1
            29   24  26 1
            30   24  27 2
            31   10  28 1 #Up
            32   10  29 1 #Down
            33   18  30 1 #Down
            34   12  31 1 #Down
            35   30  32 1
            36   30  33 1
///
ENTRY       D07690                      Drug
NAME        Choline (DCF);
            Choline ion;
            Choline cation
FORMULA     C5H14NO
EXACT_MASS  104.1075
MOL_WEIGHT  104.1708
REMARK      Same as: C00114
EFFICACY    Choleretic
DBLINKS     CAS: 62-49-7
            PubChem: 96024459
            ChEBI: 15354
            PDB-CCD: CHT
            LigandBox: D07690
            NIKKAJI: J4.822D
ATOM        7
            1   C1a C    21.7700  -18.6200
            2   N1d N    22.9600  -17.9200 #+
            3   C1b C    24.2200  -18.6200
            4   C1b C    25.4100  -17.9200
            5   O1a O    26.6000  -18.6200
            6   C1a C    22.9600  -16.5200
            7   C1a C    22.9600  -19.3200
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
///
ENTRY       D07691                      Drug
NAME        Choline hydrogencitrate;
            Choline dihydrogen citrate;
            Choline dihydrogen citrate (TN)
FORMULA     C6H7O7. C5H14NO
EXACT_MASS  295.1267
MOL_WEIGHT  295.2863
EFFICACY    Choleretic
DBLINKS     CAS: 77-91-8
            PubChem: 51091991
            LigandBox: D07691
            NIKKAJI: J215.242H
ATOM        20
            1   C1a C    19.3196  -18.9468
            2   N1d N    20.5096  -18.2468 #+
            3   C1b C    21.7695  -18.9468
            4   C1b C    22.9595  -18.2468
            5   O1a O    24.1494  -18.9468
            6   C1a C    20.5096  -16.7769
            7   C1a C    20.5096  -19.6467
            8   C1d C    30.8510  -18.1442
            9   C1b C    29.6586  -18.8456
            10  C1b C    32.0435  -18.8456
            11  C6a C    31.5525  -16.9517
            12  O1a O    30.1496  -16.9517
            13  C6a C    28.4662  -18.2143
            14  C6a C    32.0435  -20.2484
            15  O6a O    30.8510  -15.7593 #-
            16  O6a O    32.9553  -16.9517
            17  O6a O    27.2036  -18.9157
            18  O6a O    28.4662  -16.8114
            19  O6a O    33.3060  -20.9499
            20  O6a O    30.8510  -20.9499
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     8   9 1
            8     8  10 1
            9     8  11 1
            10    8  12 1
            11    9  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 2
            15   13  17 1
            16   13  18 2
            17   14  19 1
            18   14  20 2
///
ENTRY       D07692                      Drug
NAME        Choline orotate;
            Hepato-Fardi (TN)
FORMULA     C5H3N2O4. C5H14NO
EXACT_MASS  259.1168
MOL_WEIGHT  259.2591
EFFICACY    Choleretic
DBLINKS     CAS: 24381-49-5
            PubChem: 51091992
            ChEBI: 191245
            LigandBox: D07692
            NIKKAJI: J245.550A
ATOM        18
            1   C1a C    14.1887   -8.9486
            2   N1d N    15.3824   -8.2464 #+
            3   C1b C    16.6464   -8.9486
            4   C1b C    17.7699   -8.2464
            5   O1a O    18.9637   -8.9486
            6   C1a C    15.3824   -6.8420
            7   C1a C    15.3824   -9.6508
            8   C8y C    23.5200   -7.8400
            9   C8x C    22.3300   -8.5400
            10  N4x N    24.7100   -8.5400
            11  C6a C    23.5200   -6.4400
            12  C8y C    22.3300   -9.9400
            13  C8y C    24.7100   -9.9400
            14  O6a O    24.7100   -5.7400 #-
            15  O6a O    22.3300   -5.7400
            16  N4x N    23.5200  -10.6400
            17  O5x O    21.0700  -10.6400
            18  O5x O    25.9700  -10.6400
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     8   9 2
            8     8  10 1
            9     8  11 1
            10    9  12 1
            11   10  13 1
            12   11  14 1
            13   11  15 2
            14   12  16 1
            15   12  17 2
            16   13  18 2
            17   13  16 1
///
ENTRY       D07693                      Drug
NAME        Choline stearate;
            Chomelanum (TN)
FORMULA     C23H48NO2
EXACT_MASS  370.3685
MOL_WEIGHT  370.6327
EFFICACY    Choleretic
DBLINKS     CAS: 23464-76-8
            PubChem: 51091993
            ChEBI: 191252
            LigandBox: D07693
            NIKKAJI: J228.971G
ATOM        26
            1   C1a C    13.3700  -18.6200
            2   N1d N    14.5600  -17.9200 #+
            3   C1b C    15.8200  -18.6200
            4   C1b C    16.9400  -17.9200
            5   O7a O    18.1300  -18.6200
            6   C1a C    14.5600  -16.5200
            7   C1a C    14.5600  -19.3200
            8   C7a C    19.3481  -17.9299
            9   C1b C    20.5295  -18.6250
            10  O6a O    19.2898  -16.5206
            11  C1b C    21.7224  -17.9200
            12  C1b C    22.9349  -18.6200
            13  C1b C    24.1473  -17.9200
            14  C1b C    25.3597  -18.6200
            15  C1b C    26.5722  -17.9200
            16  C1b C    27.7846  -18.6200
            17  C1b C    28.9970  -17.9200
            18  C1b C    30.2095  -18.6200
            19  C1b C    31.4219  -17.9200
            20  C1b C    32.6344  -18.6200
            21  C1b C    33.8468  -17.9200
            22  C1b C    35.0592  -18.6200
            23  C1b C    36.2717  -17.9200
            24  C1b C    37.4841  -18.6200
            25  C1b C    38.6965  -17.9200
            26  C1a C    39.9090  -18.6200
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
///
ENTRY       D07694                      Drug
NAME        Choline magnesium trisalicylate;
            Tricosal (TN)
FORMULA     (C7H5O3)3. C5H14NO. Mg
EXACT_MASS  539.1642
MOL_WEIGHT  539.8142
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
DBLINKS     PubChem: 96024460
ATOM        38
            1   C8y C    13.9813  -15.8355
            2   C8y C    15.1873  -16.5290
            3   C8x C    12.7634  -16.5290
            4   C6a C    13.9871  -14.4313
            5   C8x C    15.1873  -17.9332
            6   O1a O    16.3993  -15.8355
            7   C8x C    12.7634  -17.9332
            8   O6a O    12.7692  -13.7262
            9   O6a O    15.1932  -13.7321 #-
            10  C8x C    13.9813  -18.6382
            11  C1a C    21.1157  -18.4663
            12  N1d N    22.3271  -17.7669 #+
            13  C1b C    23.5385  -18.4663
            14  C1b C    24.7500  -17.7669
            15  O1a O    25.9613  -18.4663
            16  C1a C    22.3271  -16.3683
            17  C1a C    22.3271  -19.1657
            18  Z   Mg   21.9800  -13.7200 #2+
            19  C8y C    13.9813  -15.8355
            20  C8y C    15.1873  -16.5290
            21  C8x C    15.1873  -17.9332
            22  C8x C    13.9813  -18.6382
            23  C8x C    12.7634  -17.9332
            24  C8x C    12.7634  -16.5290
            25  O1a O    16.3993  -15.8355
            26  C6a C    13.9871  -14.4313
            27  O6a O    12.7692  -13.7262
            28  O6a O    15.1932  -13.7321 #-
            29  C8y C    13.9813  -15.8355
            30  C8y C    15.1873  -16.5290
            31  C8x C    15.1873  -17.9332
            32  C8x C    13.9813  -18.6382
            33  C8x C    12.7634  -17.9332
            34  C8x C    12.7634  -16.5290
            35  O1a O    16.3993  -15.8355
            36  C6a C    13.9871  -14.4313
            37  O6a O    12.7692  -13.7262
            38  O6a O    15.1932  -13.7321 #-
BOND        36
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    12  16 1
            6    12  17 1
            7     1   2 2
            8     1   3 1
            9     1   4 1
            10    2   5 1
            11    2   6 1
            12    3   7 2
            13    4   8 2
            14    4   9 1
            15    5  10 2
            16    7  10 1
            17   19  20 2
            18   19  24 1
            19   19  26 1
            20   20  21 1
            21   20  25 1
            22   24  23 2
            23   26  27 2
            24   26  28 1
            25   21  22 2
            26   23  22 1
            27   29  30 2
            28   29  34 1
            29   29  36 1
            30   30  31 1
            31   30  35 1
            32   34  33 2
            33   36  37 2
            34   36  38 1
            35   31  32 2
            36   33  32 1
BRACKET     1    11.8300  -19.1800   11.8300  -13.0200
            1    17.6400  -13.0200   17.6400  -19.1800
            1  3
  ORIGINAL  1    1   2   5  10   7   3   6   4   8   9
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34
            1   35  36  37  38
///
ENTRY       D07695                      Drug
NAME        Chromocarb (INN)
FORMULA     C10H6O4
EXACT_MASS  190.0266
MOL_WEIGHT  190.1522
EFFICACY    Vascular protectant
DBLINKS     CAS: 4940-39-0
            PubChem: 51091994
            PDB-CCD: AO7
            LigandBox: D07695
            NIKKAJI: J8.787D
ATOM        14
            1   C8x C    14.1400  -18.0600
            2   C8x C    14.1400  -19.4600
            3   C8x C    15.3524  -20.1600
            4   C8y C    16.5649  -19.4600
            5   C8y C    16.5649  -18.0600
            6   C8x C    15.3524  -17.3600
            7   C8y C    17.7773  -20.1600
            8   C8x C    18.9897  -19.4600
            9   C8y C    18.9897  -18.0600
            10  O2x O    17.7773  -17.3600
            11  O5x O    17.7773  -21.5600
            12  C6a C    20.1873  -17.3685
            13  O6a O    21.3756  -18.0545
            14  O6a O    20.1874  -15.9603
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 1
            14   12  13 2
            15   12  14 1
///
ENTRY       D07696                      Drug
NAME        Chromocarb diethylamine;
            Chromocarb diethylazan;
            Campel (TN)
FORMULA     C10H6O4. C4H11N
EXACT_MASS  263.1158
MOL_WEIGHT  263.2891
EFFICACY    Vascular protectant
DBLINKS     CAS: 23915-80-2
            PubChem: 51091995
            LigandBox: D07696
            NIKKAJI: J369.156J
ATOM        19
            1   C8x C    15.6100  -17.2200
            2   C8x C    15.6100  -18.6200
            3   C8x C    16.8700  -19.3900
            4   C8y C    18.0600  -18.6200
            5   C8y C    18.0600  -17.2200
            6   C8x C    16.8700  -16.5200
            7   C8y C    19.2500  -19.3900
            8   C8x C    20.5100  -18.6200
            9   C8y C    20.5100  -17.2200
            10  O2x O    19.2500  -16.5200
            11  O5x O    19.2500  -20.7900
            12  C6a C    21.7000  -16.5900
            13  O6a O    22.8900  -17.2200
            14  O6a O    21.7000  -15.1200
            15  C1a C    26.2500  -18.6900
            16  C1b C    27.4624  -17.9900
            17  N1b N    28.6749  -18.6900
            18  C1b C    29.8873  -17.9900
            19  C1a C    31.0997  -18.6900
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 1
            14   12  13 2
            15   12  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
///
ENTRY       D07697                      Drug
NAME        Cicletanine hydrochloride (JAN);
            Justar (TN);
            Tenstaten (TN)
FORMULA     C14H12ClNO2. HCl
EXACT_MASS  297.0323
MOL_WEIGHT  298.1645
REMARK      ATC code: C03BX03
            Chemical structure group: DG00271
EFFICACY    Antihypertensive, Diuretic
COMMENT     Fropyridine derivative
DBLINKS     CAS: 82747-56-6
            PubChem: 51091996
            LigandBox: D07697
ATOM        19
            1   C8y C    21.4900  -17.2900
            2   C8y C    22.6800  -17.9900
            3   C8y C    20.3000  -17.9900
            4   C1x C    21.7700  -15.9600
            5   C1y C    23.7300  -17.0800
            6   C8x C    22.6800  -19.3900
            7   C8y C    20.3000  -19.3900
            8   O1a O    19.0400  -17.2900
            9   O2x O    23.1700  -15.8200
            10  N5x N    21.4900  -20.0900
            11  C1a C    19.0400  -20.0900
            12  C8y C    25.1300  -17.0800
            13  C8x C    25.8300  -18.2700
            14  C8x C    27.2300  -18.2700
            15  C8y C    27.9300  -17.0800
            16  C8x C    27.2300  -15.8900
            17  C8x C    25.8300  -15.8900
            18  X   Cl   29.3300  -17.0800
            19  X   Cl   31.2200  -19.8800
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    5   9 1
            11    7  10 1
            12    7  11 1
            13    5  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
///
ENTRY       D07698                      Drug
NAME        Cilastatin (INN)
FORMULA     C16H26N2O5S
EXACT_MASS  358.1562
MOL_WEIGHT  358.453
REMARK      Same as: C01675
            Chemical structure group: DG01397
EFFICACY    Potentiator (antibacterial), Dehydropeptidase I inhibitor
TARGET      DPEP1 [HSA:1800] [KO:K01273]
DBLINKS     CAS: 82009-34-5
            PubChem: 51091997
            ChEBI: 3697
            PDB-CCD: CIL
            LigandBox: D07698
            NIKKAJI: J32.849I
ATOM        24
            1   C1z C    23.5062  -15.5505
            2   C1a C    24.9704  -15.5505
            3   C1a C    24.2035  -14.2954
            4   C1y C    22.8090  -16.8055
            5   C1x C    22.1117  -15.5505
            6   C5a C    22.8090  -18.1303
            7   N1b N    21.6237  -18.8275
            8   O5a O    23.9943  -18.8275
            9   C2c C    21.6237  -20.2220
            10  C2b C    22.8090  -20.9193
            11  C6a C    20.4384  -20.9193
            12  C1b C    23.9943  -20.2220
            13  O6a O    19.2530  -20.2220
            14  O6a O    20.4384  -22.4532
            15  C1b C    25.1796  -20.9193
            16  C1b C    26.3649  -20.2220
            17  C1b C    27.5503  -20.9193
            18  S2a S    28.7356  -20.2220
            19  C1b C    29.9209  -20.9193
            20  C1c C    31.1062  -20.2220
            21  C6a C    32.2915  -20.9193
            22  N1a N    31.1062  -18.8275
            23  O6a O    32.2915  -22.4532
            24  O6a O    33.4768  -20.2220
BOND        24
            1     5   1 1
            2     1   2 1
            3     1   3 1
            4     4   1 1
            5     4   6 1 #Up
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1 #Down
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    4   5 1
///
ENTRY       D07699                      Drug
NAME        Cilazapril (INN);
            Inhibace (TN)
FORMULA     C22H31N3O5
EXACT_MASS  417.2264
MOL_WEIGHT  417.4986
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA08
            Chemical structure group: DG00340
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Cilazaprilat [CPD:C17309]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 88768-40-5
            PubChem: 51091998
            ChEBI: 3698
            LigandBox: D07699
            NIKKAJI: J33.155D
ATOM        30
            1   C1x C    19.3200  -20.7900
            2   N1y N    18.4800  -19.6700
            3   N1y N    18.8300  -18.3400
            4   C5x C    20.0900  -17.7800
            5   C1x C    20.7200  -20.7900
            6   C1y C    21.3500  -18.4100
            7   C1x C    21.6300  -19.7400
            8   C1y C    17.7800  -17.3600
            9   C1x C    16.4500  -17.7800
            10  C1x C    16.1000  -19.1100
            11  C1x C    17.1500  -20.0900
            12  C6a C    18.1300  -16.0300
            13  O6a O    19.3900  -15.6100
            14  O6a O    17.0100  -15.0500
            15  O5x O    20.1600  -16.3800
            16  C7a C    24.0800  -19.7400
            17  C1c C    24.0800  -18.3400
            18  N1b N    22.8200  -17.6400
            19  C1b C    25.2700  -17.6400
            20  C1b C    26.4600  -18.3400
            21  C8y C    27.6500  -17.6400
            22  O7a O    25.2700  -20.4400
            23  O6a O    22.8900  -20.4400
            24  C1b C    26.4600  -19.7400
            25  C1a C    27.6500  -20.4400
            26  C8x C    28.8400  -18.3400
            27  C8x C    30.0300  -17.6400
            28  C8x C    30.0300  -16.2400
            29  C8x C    28.8400  -15.5400
            30  C8x C    27.6500  -16.2400
BOND        32
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  11 1
            13    8  12 1 #Up
            14   12  13 2
            15   12  14 1
            16    4  15 2
            17   17  16 1 #Up
            18   17  18 1
            19    6  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   16  22 1
            24   16  23 2
            25   22  24 1
            26   24  25 1
            27   21  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   21  30 1
///
ENTRY       D07700                      Drug
NAME        Cinitapride (INN);
            Paxapride (TN)
FORMULA     C21H30N4O4
EXACT_MASS  402.2267
MOL_WEIGHT  402.4873
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA08
            Chemical structure group: DG01520
EFFICACY    Anti-emetic, Serotonin receptor agonist/antagonist
TARGET      HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153]
            HTR4 [HSA:3360] [KO:K04160]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 66564-14-5
            PubChem: 51091999
            LigandBox: D07700
            NIKKAJI: J18.746A
ATOM        29
            1   C8y C    13.3700  -15.8200
            2   C8y C    13.3700  -14.4200
            3   C8x C    14.5600  -13.7200
            4   C8y C    15.8200  -14.4200
            5   C8y C    15.8200  -15.8200
            6   C8x C    14.5600  -16.5200
            7   N2b N    12.1800  -16.5200 #+
            8   N1a N    12.1800  -13.7200
            9   O2a O    17.0100  -13.7200
            10  C1b C    18.2000  -14.4200
            11  C1a C    19.3900  -13.7200
            12  C5a C    17.0100  -16.5200
            13  N1b N    18.2000  -15.8200
            14  C1y C    19.3900  -16.5200
            15  C1x C    20.5800  -15.8200
            16  C1x C    21.7700  -16.5200
            17  N1y N    21.7700  -17.9200
            18  C1x C    20.5800  -18.6200
            19  C1x C    19.3900  -17.9200
            20  C1b C    23.0300  -18.6200
            21  C1y C    24.2200  -17.9200
            22  C1x C    24.2200  -16.5200
            23  C1x C    25.4100  -15.8200
            24  C2x C    26.6000  -16.5200
            25  C2x C    26.6000  -17.9200
            26  C1x C    25.4100  -18.6200
            27  O3a O    10.7100  -15.7500 #-
            28  O3a O    12.1800  -17.9200
            29  O5a O    17.0100  -17.9200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   21  26 1
            29    7  27 1
            30    7  28 2
            31   12  29 2
///
ENTRY       D07701                      Drug
NAME        Cinitapride tartrate;
            Blaston (TN)
FORMULA     C21H30N4O4. (C4H6O6)x
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      ATC code: A03FA08
            Chemical structure group: DG01520
EFFICACY    Anti-emetic, Serotonin receptor agonist/antagonist
TARGET      HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153]
            HTR4 [HSA:3360] [KO:K04160]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
INTERACTION  
DBLINKS     PubChem: 96024461
            LigandBox: D07701
ATOM        39
            1   C8y C     8.0500  -15.9600
            2   C8y C     8.0500  -14.5600
            3   C8x C     9.2400  -13.8600
            4   C8y C    10.5000  -14.5600
            5   C8y C    10.5000  -15.9600
            6   C8x C     9.2400  -16.6600
            7   N2b N     6.8600  -16.6600 #+
            8   N1a N     6.8600  -13.8600
            9   O2a O    11.6900  -13.8600
            10  C1b C    12.8800  -14.5600
            11  C1a C    14.0700  -13.8600
            12  C5a C    11.6900  -16.6600
            13  N1b N    12.8800  -15.9600
            14  C1y C    14.0700  -16.6600
            15  C1x C    15.2600  -15.9600
            16  C1x C    16.4500  -16.6600
            17  N1y N    16.4500  -18.0600
            18  C1x C    15.2600  -18.7600
            19  C1x C    14.0700  -18.0600
            20  C1b C    17.7100  -18.7600
            21  C1y C    18.9000  -18.0600
            22  C1x C    18.9000  -16.6600
            23  C1x C    20.0900  -15.9600
            24  C2x C    21.2800  -16.6600
            25  C2x C    21.2800  -18.0600
            26  C1x C    20.0900  -18.7600
            27  O3a O     5.3900  -15.8900 #-
            28  O3a O     6.8600  -18.0600
            29  O5a O    11.6900  -18.0600
            30  C6a C    28.4900  -17.0100
            31  C1c C    27.3000  -16.3100
            32  C1c C    26.0400  -17.0100
            33  C6a C    24.8500  -16.3100
            34  O1a O    27.3000  -14.9100
            35  O1a O    26.0400  -18.4100
            36  O6a O    29.6800  -16.3100
            37  O6a O    28.4900  -18.4100
            38  O6a O    23.6600  -17.0100
            39  O6a O    24.8500  -14.9100
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   21  26 1
            29    7  27 1
            30    7  28 2
            31   12  29 2
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   31  34 1 #Up
            36   32  35 1 #Up
            37   30  36 1
            38   30  37 2
            39   33  38 1
            40   33  39 2
BRACKET     1    22.4700  -19.1800   22.4700  -13.2300
            1    31.0100  -13.2300   31.0100  -19.1800
            1  x
  ORIGINAL  1   30  31  32  33  34  35  36  37  38  39
  REPEAT    1 
///
ENTRY       D07702                      Drug
NAME        Ciprofloxacin lactate;
            Ciproxin (TN)
FORMULA     C17H18FN3O3. C3H6O3
EXACT_MASS  421.1649
MOL_WEIGHT  421.4195
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: J01MA02 S01AE03 S02AA15 S03AA07
            Chemical structure group: DG00617
            Product (DG00617): D00186<JP/US> D02216<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 97867-33-9
            PubChem: 51092000
            LigandBox: D07702
ATOM        30
            1   C8y C    21.8133  -17.0568
            2   C8y C    21.8133  -18.4608
            3   C8x C    23.0066  -19.1627
            4   C8y C    24.2702  -18.4608
            5   C8y C    24.2702  -17.0568
            6   C8x C    23.0066  -16.3549
            7   N4y N    25.4635  -19.1627
            8   C8x C    26.6569  -18.4608
            9   C8y C    26.6569  -17.0568
            10  C8y C    25.4635  -16.3549
            11  N1y N    20.6199  -19.1627
            12  C1x C    19.4266  -18.4608
            13  C1x C    18.1631  -19.1627
            14  N1x N    18.1631  -20.5667
            15  C1x C    19.3564  -21.2686
            16  C1x C    20.6199  -20.5667
            17  X   F    20.6199  -16.3549
            18  O5x O    25.4635  -14.9509
            19  C6a C    27.8502  -16.3549
            20  O6a O    29.0435  -17.0568
            21  O6a O    27.8502  -14.9509
            22  C1y C    25.4635  -20.5667
            23  C1x C    26.1655  -21.7600
            24  C1x C    24.7615  -21.7600
            25  C6a C    34.0900  -18.3400
            26  O6a O    35.3024  -19.0400
            27  C1c C    32.8776  -19.0400
            28  O6a O    34.0900  -16.9400
            29  O1a O    31.6821  -18.3496
            30  C1a C    32.8775  -20.4398
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   27  29 1
            32   27  30 1
///
ENTRY       D07703            Mixture   Drug
NAME        Hydroxyethyl cellulose, boric acid, dibasic sodium phosphate, potassium chloride, sodium chloride and dried sodium carbonate;
            Scopisol (TN)
COMPONENT   Hydroxyethyl cellulose [DR:D04474], Boric acid [DR:D01089], Dibasic sodium phosphate [DR:D06389], Potassium chloride [DR:D02060], Sodium chloride [DR:D02056], Dried sodium carbonate [DR:D06523]
REMARK      Therapeutic category: 1319
            Product: D07703<JP>
EFFICACY    Ophthalmic surgery adjunct
DBLINKS     PubChem: 96024462
///
ENTRY       D07704                      Drug
NAME        Citalopram (USP/INN);
            Citadur (TN)
FORMULA     C20H21FN2O
EXACT_MASS  324.1638
MOL_WEIGHT  324.3919
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C07572
            ATC code: N06AB04
            Chemical structure group: DG00943
            Product (DG00943): D00822<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
COMMENT     Citalopram derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
DBLINKS     CAS: 59729-33-8
            PubChem: 51092001
            ChEBI: 3723 77397
            LigandBox: D07704
            NIKKAJI: J18.081E
ATOM        24
            1   C1z C    24.5000  -16.8000
            2   C8y C    23.1700  -16.3800
            3   O2x O    25.3400  -15.6800
            4   C8y C    23.1700  -14.9100
            5   C8x C    21.9800  -17.0800
            6   C1x C    24.5000  -14.4900
            7   C8x C    21.9800  -14.2100
            8   C8x C    20.7200  -16.3800
            9   C8y C    20.7200  -14.9100
            10  C3b C    19.5300  -14.2100
            11  N3a N    18.2700  -13.5100
            12  C8y C    24.5000  -18.2000
            13  C8x C    23.3100  -18.9000
            14  C8x C    23.3100  -20.3000
            15  C8y C    24.5000  -21.0000
            16  C8x C    25.6900  -20.3000
            17  C8x C    25.6900  -18.9000
            18  X   F    24.5000  -22.4000
            19  C1b C    25.9000  -16.8000
            20  C1b C    26.6000  -17.9900
            21  C1b C    28.0000  -17.9900
            22  N1c N    28.7000  -19.1800
            23  C1a C    30.1000  -19.1800
            24  C1a C    28.0000  -20.3700
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     9  10 1
            10    4   6 1
            11    8   9 1
            12   10  11 3
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       D07705                      Drug
NAME        Citalopram hydrochloride;
            Seropram (TN)
FORMULA     C20H21FN2O. HCl
EXACT_MASS  360.1405
MOL_WEIGHT  360.8529
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: N06AB04
            Chemical structure group: DG00943
            Product (DG00943): D00822<US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
COMMENT     Citalopram derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
DBLINKS     CAS: 85118-27-0
            PubChem: 51092002
            LigandBox: D07705
            NIKKAJI: J311.856H
ATOM        25
            1   C1z C    24.5000  -16.8000
            2   C8y C    23.1700  -16.3800
            3   O2x O    25.3400  -15.6800
            4   C8y C    23.1700  -14.9100
            5   C8x C    21.9800  -17.0800
            6   C1x C    24.5000  -14.4900
            7   C8x C    21.9800  -14.2100
            8   C8x C    20.7200  -16.3800
            9   C8y C    20.7200  -14.9100
            10  C3b C    19.5300  -14.2100
            11  N3a N    18.2700  -13.5100
            12  C8y C    24.5000  -18.2000
            13  C8x C    23.3100  -18.9000
            14  C8x C    23.3100  -20.3000
            15  C8y C    24.5000  -21.0000
            16  C8x C    25.6900  -20.3000
            17  C8x C    25.6900  -18.9000
            18  X   F    24.5000  -22.4000
            19  C1b C    25.9000  -16.8000
            20  C1b C    26.6000  -17.9900
            21  C1b C    28.0000  -17.9900
            22  N1c N    28.7000  -19.1800
            23  C1a C    30.1000  -19.1800
            24  C1a C    28.0000  -20.3700
            25  X   Cl   32.5500  -16.5900
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     9  10 1
            10    4   6 1
            11    8   9 1
            12   10  11 3
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       D07706                      Drug
NAME        L-Citrulline (DCF)
FORMULA     C6H13N3O3
EXACT_MASS  175.0957
MOL_WEIGHT  175.1857
REMARK      Same as: C00327
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 372-75-8
            PubChem: 51092003
            ChEBI: 16349
            PDB-CCD: CIR
            LigandBox: D07706
            NIKKAJI: J5.711H
ATOM        12
            1   C1b C    22.9600  -17.5700
            2   C1b C    24.1500  -18.3400
            3   C1c C    21.7000  -18.2700
            4   C1b C    25.3400  -17.6400
            5   C6a C    20.5100  -17.5700
            6   N1a N    21.7000  -19.6700
            7   N1b N    26.5300  -18.3400
            8   O6a O    19.3200  -18.2700
            9   O6a O    20.5100  -16.1700
            10  C5a C    27.7900  -17.7100
            11  N1a N    28.9800  -18.4100
            12  O5a O    27.7900  -16.3100
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       D07707                      Drug
NAME        Citrulline malate;
            Stimol (TN)
FORMULA     C6H13N3O3. C4H6O5
EXACT_MASS  309.1172
MOL_WEIGHT  309.2732
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 54940-97-5
            PubChem: 51092004
            LigandBox: D07707
ATOM        21
            1   C1b C    16.7903  -11.4044
            2   C1b C    17.9705  -12.2374
            3   C1c C    15.5408  -12.0986
            4   C1b C    19.1506  -11.4738
            5   C6a C    14.3606  -11.4044
            6   N1a N    15.5408  -13.5564
            7   N1b N    20.3307  -12.2374
            8   O6a O    13.1805  -12.0986
            9   O6a O    14.3606  -10.0160
            10  C5a C    21.5803  -11.5432
            11  N1a N    22.7604  -12.3068
            12  O5a O    21.5803  -10.1548
            13  O6a O    25.9700  -11.5500
            14  C6a C    27.1600  -12.2500
            15  C1c C    28.3500  -11.5500
            16  C1b C    29.6100  -12.2500
            17  C6a C    30.8000  -11.5500
            18  O6a O    31.9900  -12.2500
            19  O6a O    27.1600  -13.6500
            20  O6a O    30.8000  -10.1500
            21  O1a O    28.3500  -10.1500
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   14  19 2
            18   17  20 2
            19   15  21 1
///
ENTRY       D07708                      Drug
NAME        Clanobutin (INN);
            Bykahepar [veterinary] (TN)
FORMULA     C18H18ClNO4
EXACT_MASS  347.0924
MOL_WEIGHT  347.7928
EFFICACY    Choleretic
DBLINKS     CAS: 30544-61-7
            PubChem: 51092005
            LigandBox: D07708
            NIKKAJI: J20.282G
ATOM        24
            1   C8y C    11.7600  -19.7400
            2   C8x C    11.7600  -21.1400
            3   C8x C    12.9724  -21.8400
            4   C8y C    14.1849  -21.1400
            5   C8x C    14.1849  -19.7400
            6   C8x C    12.9724  -19.0400
            7   C5a C    15.4224  -21.8400
            8   N1c N    16.6349  -21.1400
            9   C1b C    17.8473  -21.8400
            10  C1b C    19.0597  -21.1400
            11  C1b C    20.2722  -21.8400
            12  C6a C    21.4846  -21.1400
            13  O6a O    22.6970  -21.8400
            14  X   Cl   10.5476  -19.0400
            15  O5a O    15.4286  -23.2397
            16  C8y C    16.6349  -19.7402
            17  O6a O    21.4846  -19.7400
            18  C8x C    17.8661  -19.0292
            19  C8x C    17.8659  -17.6292
            20  C8y C    16.6534  -16.9293
            21  C8x C    15.4222  -17.6404
            22  C8x C    15.4223  -19.0404
            23  O2a O    16.6533  -15.5400
            24  C1a C    15.4458  -14.8430
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15    7  15 2
            16    8  16 1
            17   12  17 2
            18   16  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   16  22 1
            24   20  23 1
            25   23  24 1
///
ENTRY       D07709            Mixture   Drug
NAME        Polyvinyl alcohol and iodine;
            PA iodo (TN)
COMPONENT   Polyvinyl alcohol [DR:D02320], Iodine [DR:D00108]
REMARK      Therapeutic category: 1319
            Product: D07709<JP>
EFFICACY    Antiseptic, Disinfectant
DBLINKS     PubChem: 96024463
///
ENTRY       D07710                      Drug
NAME        Clarithromycin lactobionate;
            Klacid (TN)
FORMULA     C38H69NO13. C12H22O12
EXACT_MASS  1105.588
MOL_WEIGHT  1106.2492
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: J01FA09
            Chemical structure group: DG00605
            Product (DG00605): D00276<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 135326-55-5
            PubChem: 51092006
            LigandBox: D07710
ATOM        76
            1   C1y C    13.5631   -8.5875
            2   C1z C    13.5631   -7.2650
            3   C1y C    12.3798   -9.2836
            4   O2a O    15.0944   -9.9100
            5   C1x C    12.3798   -6.5690
            6   C1y C    12.3798  -10.6757
            7   C1a C    11.1957   -8.5191
            8   C1y C    16.8345   -9.0748
            9   C1y C    12.3798   -5.1769
            10  O2a O    13.1454  -11.9982
            11  C1y C    11.1965  -11.3021
            12  C1y C    17.9482   -9.8404
            13  O2x O    16.8345   -7.7523
            14  C5x C    11.1965   -4.5505
            15  C1a C    13.5631   -4.5505
            16  C1y C    14.1895  -13.1118
            17  C7x C    10.0132  -10.6757
            18  C1a C    11.1965  -12.6942
            19  C1y C    19.2011   -9.2140
            20  O1a O    17.9482  -11.1629
            21  C1y C    18.0874   -7.1258
            22  C1y C    10.0132   -5.1769
            23  O5x O    11.1965   -3.1584
            24  C1x C    14.1895  -14.5039
            25  O2x O    15.3728  -12.4158
            26  O7x O    10.0132   -9.2836
            27  O6a O     8.9691  -11.5805
            28  C1x C    19.2011   -7.8219
            29  C1a C    18.1570   -5.7337
            30  C1y C    10.0132   -6.5690
            31  C1a C     8.8995   -4.5505
            32  C1z C    15.3728  -15.1304
            33  C1y C    16.4865  -13.1118
            34  C1y C     8.8995   -8.5875
            35  C1z C     8.8995   -7.2650
            36  O1a O    11.1965   -7.2650
            37  C1y C    16.4865  -14.5039
            38  O2a O    15.3728  -16.4529
            39  C1a C    17.6698  -12.4158
            40  C1b C     7.7163   -9.2836
            41  C1a C     7.6467   -7.8219
            42  O1a O     7.6467   -6.5690
            43  O1a O    17.6698  -15.1304
            44  C1a C     7.7163  -10.3973
            45  C1a C    14.7463   -7.9611
            46  C1a C    16.5561  -17.1489
            47  C1a C    14.1199  -15.8264
            48  O2a O    14.2591   -6.0818
            49  C1a C    15.6512   -6.0818
            50  N1c N    20.3843   -9.9100
            51  C1a C    21.6372   -9.2836
            52  C1a C    20.3843  -11.3717
            53  C1c C    32.2700   -9.5900
            54  C1c C    33.4600   -8.9600
            55  C1c C    31.0800   -8.8900
            56  C1b C    29.8200   -9.5900
            57  O1a O    28.6300   -8.8900
            58  O1a O    31.0800   -7.4900
            59  C1c C    34.6500   -9.5900
            60  C6a C    35.9100   -8.8900
            61  O6a O    37.1000   -9.5900
            62  O6a O    35.9100   -7.4900
            63  C1y C    31.0800  -11.7600
            64  O2x O    29.8900  -11.0600
            65  C1y C    31.0800  -13.0900
            66  C1y C    28.7000  -11.7600
            67  C1y C    29.8900  -13.7900
            68  O1a O    32.3400  -13.7900
            69  C1y C    28.7000  -13.0900
            70  C1b C    27.4400  -11.0600
            71  O1a O    29.8900  -15.1900
            72  O1a O    27.4400  -13.7900
            73  O1a O    26.2500  -11.7600
            74  O2a O    32.2700  -11.0600
            75  O1a O    33.4600   -7.4900
            76  O1a O    34.6500  -11.0600
BOND        78
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     8   4 1 #Down
            8     5   9 1
            9     6  10 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   16  10 1 #Down
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   22  31 1 #Up
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Up
            39   34  40 1 #Down
            40   35  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1 #Down
            43   40  44 1
            44   21  28 1
            45   33  37 1
            46   34  35 1
            47    2  45 1 #Down
            48   38  46 1
            49   32  47 1
            50    2  48 1 #Up
            51   48  49 1
            52   19  50 1 #Down
            53   50  51 1
            54   50  52 1
            55   53  54 1
            56   53  55 1
            57   55  56 1
            58   56  57 1
            59   55  58 1 #Up
            60   54  59 1
            61   59  60 1
            62   60  61 1
            63   60  62 2
            64   63  64 1
            65   63  65 1
            66   64  66 1
            67   65  67 1
            68   65  68 1 #Down
            69   66  69 1
            70   66  70 1 #Up
            71   67  71 1 #Up
            72   69  72 1 #Up
            73   70  73 1
            74   67  69 1
            75   63  74 1 #Up
            76   53  74 1 #Down
            77   54  75 1 #Down
            78   59  76 1 #Down
///
ENTRY       D07711                      Drug
NAME        Clavulanic acid (INN);
            Clavulox (TN)
FORMULA     C8H9NO5
EXACT_MASS  199.0481
MOL_WEIGHT  199.1608
SOURCE      Streptomyces clavuligerus [TAX:1901]
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01487  Clavam
             DG01479  beta-Lactamase inhibitor
REMARK      Same as: C06662
            Chemical structure group: DG01261
            Product (mixture): D06485<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
COMMENT     Natural product
TARGET      beta-lactamases
DBLINKS     CAS: 58001-44-8
            PubChem: 51092007
            ChEBI: 48947
            PDB-CCD: J01
            LigandBox: D07711
            NIKKAJI: J14.640D
ATOM        14
            1   C1x C    21.2100  -16.5200
            2   C5x C    21.2100  -17.9200
            3   N1y N    22.6100  -17.9200
            4   C1y C    22.6100  -16.5200
            5   C1y C    23.9400  -18.3400
            6   C2y C    24.7800  -17.2200
            7   O2x O    23.9400  -16.1000
            8   C6a C    24.4300  -19.6700
            9   O6a O    25.8300  -19.6700
            10  O6a O    23.5900  -20.7900
            11  O5x O    20.0200  -18.6200
            12  C2b C    26.1800  -17.2200
            13  C1b C    26.8800  -15.9600
            14  O1a O    28.2800  -15.9600
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     5   8 1 #Down
            10    8   9 1
            11    8  10 2
            12    2  11 2
            13    6  12 2
            14   12  13 1
            15   13  14 1
///
ENTRY       D07712                      Drug
NAME        Clemizole penicillin (INN);
            Clemizol-penicillin grunenthal (TN)
FORMULA     C16H17N2O4S. C19H21ClN3
EXACT_MASS  659.2333
MOL_WEIGHT  660.2253
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE01 S01AA14
            Chemical structure group: DG00534
            Product (DG00534): D01053<JP/US> D02157<JP/US> D02461<US> D05408<US>
EFFICACY    Antibacterial
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 6011-39-8
            PubChem: 51092008
            ChEBI: 52139
            LigandBox: D07712
ATOM        46
            1   C1y C    27.2300  -16.4500
            2   C5x C    27.2300  -17.9200
            3   N1y N    28.6300  -17.9200
            4   C1y C    28.6300  -16.4500
            5   C1y C    29.9600  -18.3400
            6   C1z C    30.8000  -17.1500
            7   S2x S    29.9600  -16.0300
            8   C1a C    31.7800  -18.2000
            9   C1a C    31.7800  -16.1700
            10  C6a C    30.4500  -19.6700
            11  O6a O    31.8500  -19.6700 #-
            12  O6a O    29.6100  -20.7900
            13  N1b N    26.0400  -15.7500
            14  C5a C    24.8500  -16.4500
            15  O5x O    26.0400  -18.6200
            16  O5a O    24.8500  -17.9200
            17  C1b C    23.5900  -15.8200
            18  C8y C    22.4000  -16.4500
            19  C8x C    21.2100  -15.7500
            20  C8x C    19.9500  -16.4500
            21  C8x C    19.9500  -17.8500
            22  C8x C    21.2100  -18.5500
            23  C8x C    22.4000  -17.8500
            24  C8x C     9.8700  -18.9000
            25  C8x C     9.8700  -20.3000
            26  C8x C    11.0824  -21.0000
            27  C8y C    12.2949  -20.3000
            28  C8y C    12.2949  -18.9000
            29  C8x C    11.0824  -18.2000
            30  N5y N    13.6264  -20.7326 #+
            31  C8y C    14.4493  -19.6000
            32  N4y N    13.6264  -18.4674
            33  C1b C    15.8200  -19.6000
            34  N1y N    16.5200  -18.3876
            35  C1x C    17.9200  -18.4152
            36  C1x C    18.3779  -17.0949
            37  C1x C    17.2637  -16.2514
            38  C1x C    16.1172  -17.0504
            39  C1b C    13.6173  -17.0804
            40  C8y C    12.4251  -16.4020
            41  C8x C    12.4856  -14.9807
            42  C8x C    11.1985  -14.2888
            43  C8y C     9.9908  -14.9969
            44  C8x C    10.0003  -16.4182
            45  C8x C    11.2174  -17.1101
            46  X   Cl    8.7812  -14.3091
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   24  29 2
            32   27  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   34  38 1
            43   32  39 1
            44   39  40 1
            45   40  41 2
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   40  45 1
            51   43  46 1
///
ENTRY       D07713                      Drug
NAME        Clenbuterol (INN);
            Contraspasmin (TN);
            Planipart [veterinary] (TN)
FORMULA     C12H18Cl2N2O
EXACT_MASS  276.0796
MOL_WEIGHT  277.1901
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC14 R03CC13
            Chemical structure group: DG01053
            Product (DG01053): D01360<JP>
EFFICACY    Bronchodilator, Overactive bladder agent, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 37148-27-9
            PubChem: 51092009
            ChEBI: 174690
            LigandBox: D07713
            NIKKAJI: J19.704A
ATOM        17
            1   C1d C    27.4400  -18.0600
            2   N1b N    26.1800  -18.7600
            3   C1a C    28.7000  -17.2900
            4   C1b C    24.9900  -18.0600
            5   C1c C    23.8000  -18.7600
            6   C8y C    22.6100  -18.0600
            7   O1a O    23.8000  -20.1600
            8   C8x C    22.6100  -16.6600
            9   C8x C    21.4200  -18.7600
            10  C8y C    21.4200  -15.9600
            11  C8y C    20.1600  -18.0600
            12  C8y C    20.1600  -16.6600
            13  X   Cl   21.4200  -14.5600
            14  X   Cl   18.9700  -18.7600
            15  N1a N    18.9700  -15.9600
            16  C1a C    28.1400  -19.3200
            17  C1a C    26.7400  -16.8700
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   11  12 2
            15   12  15 1
            16    1  16 1
            17    1  17 1
///
ENTRY       D07714                      Drug
NAME        Climazolam (INN);
            Climasol [veterinary] (TN)
FORMULA     C18H13Cl2N3
EXACT_MASS  341.0487
MOL_WEIGHT  342.2219
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
EFFICACY    Anesthetic, Sedative-hypnotic
COMMENT     Benzodiazepine derivative
INTERACTION  
DBLINKS     CAS: 59467-77-5
            PubChem: 51092010
            LigandBox: D07714
            NIKKAJI: J23.286F
ATOM        23
            1   C2y C    27.0900  -19.2500
            2   C8y C    26.2500  -18.1300
            3   C8y C    26.5300  -16.7300
            4   N4y N    27.8600  -16.1700
            5   N2x N    28.4900  -19.2500
            6   C8y C    29.0500  -16.8000
            7   C1x C    29.4000  -18.2000
            8   C8x C    25.5500  -15.8200
            9   C8x C    24.2200  -16.1700
            10  C8y C    23.8700  -17.5000
            11  C8x C    24.8500  -18.4800
            12  X   Cl   22.5400  -17.9200
            13  C8y C    26.4600  -20.5100
            14  C8x C    25.0600  -20.5100
            15  C8x C    24.3600  -21.7000
            16  C8x C    25.0600  -22.8900
            17  C8x C    26.4600  -22.8900
            18  C8y C    27.1600  -21.7000
            19  X   Cl   28.5600  -21.7000
            20  C8x C    30.1000  -15.8200
            21  N5x N    29.4000  -14.5600
            22  C8y C    28.0000  -14.7700
            23  C1a C    27.0200  -13.8600
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22    6  20 2
            23   20  21 1
            24   21  22 2
            25    4  22 1
            26   22  23 1
///
ENTRY       D07715                      Drug
NAME        Clobetasol (INN);
            Clobecort Amex (TN)
FORMULA     C22H28ClFO4
EXACT_MASS  410.166
MOL_WEIGHT  410.9067
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AD01
            Chemical structure group: DG00422
            Product (DG00422): D01272<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 25122-41-2
            PubChem: 51092011
            ChEBI: 205919
            LigandBox: D07715
            NIKKAJI: J19.393C
ATOM        28
            1   C1z C    25.6900  -17.2200
            2   C1z C    24.5000  -17.9200
            3   C1y C    26.8800  -17.9200
            4   O1a O    26.8800  -16.5900
            5   C5a C    25.6900  -15.8900
            6   C1y C    24.5000  -19.2500
            7   C1x C    23.3800  -17.2200
            8   C1a C    24.5000  -16.5900
            9   C1x C    26.8800  -19.2500
            10  C1b C    26.8800  -15.1900
            11  O5a O    24.5000  -15.1900
            12  C1y C    23.3800  -19.9500
            13  C1y C    22.1900  -17.9200
            14  X   Cl   26.8800  -13.8600
            15  C1z C    22.1900  -19.2500
            16  C1x C    23.3800  -21.2800
            17  O1a O    21.0000  -17.2200
            18  C1z C    21.0000  -19.9500
            19  X   F    22.1900  -20.6500
            20  C1x C    22.1900  -21.9800
            21  C2y C    21.0000  -21.2800
            22  C2x C    19.8100  -19.2500
            23  C1a C    21.0000  -18.6200
            24  C2x C    19.8100  -21.9800
            25  C2x C    18.6900  -19.9500
            26  C5x C    18.6900  -21.2800
            27  O5x O    17.5000  -21.9800
            28  C1a C    28.2100  -17.9200
BOND        31
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Up
            5     3   9 1
            6     5  10 1
            7     5  11 2
            8     6  12 1
            9     7  13 1
            10   10  14 1
            11   12  15 1
            12   12  16 1
            13   13  17 1 #Up
            14   15  18 1
            15   15  19 1 #Down
            16   16  20 1
            17   18  21 1
            18   18  22 1
            19   18  23 1 #Up
            20   21  24 2
            21   22  25 2
            22   24  26 1
            23   26  27 2
            24    6   9 1
            25   13  15 1
            26   20  21 1
            27   25  26 1
            28    3  28 1 #Up
            29    1   2 1
            30    1   3 1
            31    1   4 1 #Down
///
ENTRY       D07716                      Drug
NAME        Clobutinol (INN);
            Iversal (TN)
FORMULA     C14H22ClNO
EXACT_MASS  255.139
MOL_WEIGHT  255.7836
REMARK      ATC code: R05DB03
            Chemical structure group: DG01082
EFFICACY    Antitussive
DBLINKS     CAS: 14860-49-2
            PubChem: 51092012
            LigandBox: D07716
            NIKKAJI: J8.529D
ATOM        17
            1   C8x C    18.2700  -17.9200
            2   C8y C    18.2700  -19.3200
            3   C8x C    19.4600  -20.0200
            4   C8x C    20.7200  -19.3200
            5   C8y C    20.7200  -17.9200
            6   C8x C    19.4600  -17.2200
            7   C1b C    21.9100  -17.2200
            8   C1d C    23.1000  -17.9200
            9   C1c C    24.2900  -17.2200
            10  C1b C    25.5500  -17.9200
            11  N1c N    26.7400  -17.2200
            12  C1a C    27.9300  -17.9200
            13  X   Cl   17.0800  -20.0200
            14  C1a C    26.7400  -15.8200
            15  C1a C    24.2900  -15.8200
            16  O1a O    23.1000  -19.3200
            17  C1a C    23.1000  -16.5200
BOND        17
            1     7   8 1
            2     1   2 2
            3     8   9 1
            4     2   3 1
            5     9  10 1
            6     3   4 2
            7    10  11 1
            8     4   5 1
            9    11  12 1
            10    5   6 2
            11    2  13 1
            12    6   1 1
            13   11  14 1
            14    9  15 1
            15    5   7 1
            16    8  16 1
            17    8  17 1
///
ENTRY       D07717                      Drug
NAME        Clobetasone (INN)
FORMULA     C22H26ClFO4
EXACT_MASS  408.1504
MOL_WEIGHT  408.8908
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB01 S01BA09
            Chemical structure group: DG00411
            Product (DG00411): D01273<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 54063-32-0
            PubChem: 51092013
            ChEBI: 177795
            LigandBox: D07717
            NIKKAJI: J12.437K
ATOM        28
            1   C1z C    25.2700  -17.2900
            2   C1z C    24.1500  -17.9200
            3   C1y C    26.4600  -17.9200
            4   O1a O    26.4600  -16.5900
            5   C5a C    25.2700  -15.8900
            6   C1y C    24.1500  -19.3200
            7   C1x C    22.9600  -17.2900
            8   C1a C    24.1500  -16.5900
            9   C1x C    26.4600  -19.3200
            10  C1b C    26.4600  -15.1900
            11  O5a O    24.0800  -15.2600
            12  C1y C    22.9600  -19.9500
            13  C5x C    21.7700  -17.9200
            14  X   Cl   26.4600  -13.8600
            15  C1z C    21.7700  -19.3200
            16  C1x C    22.9600  -21.2800
            17  O5x O    20.6500  -17.2200
            18  C1z C    20.6500  -19.9500
            19  X   F    21.7700  -20.6500
            20  C1x C    21.7700  -21.9800
            21  C2y C    20.6500  -21.3500
            22  C2x C    19.4600  -19.3200
            23  C1a C    20.5800  -18.6200
            24  C2x C    19.4600  -21.9800
            25  C2x C    18.2700  -19.9500
            26  C5x C    18.2700  -21.3500
            27  O5x O    17.0800  -21.9800
            28  C1a C    27.8600  -17.9200
BOND        31
            1     2   6 1
            2     2   7 1
            3     2   8 1 #Up
            4     3   9 1
            5     5  10 1
            6     5  11 2
            7     6  12 1
            8     7  13 1
            9    10  14 1
            10   12  15 1
            11   12  16 1
            12   13  17 2
            13   15  18 1
            14   15  19 1 #Down
            15   16  20 1
            16   18  21 1
            17   18  22 1
            18   18  23 1 #Up
            19   21  24 2
            20   22  25 2
            21   24  26 1
            22   26  27 2
            23    6   9 1
            24   13  15 1
            25   20  21 1
            26   25  26 1
            27    3  28 1 #Up
            28    1   2 1
            29    1   3 1
            30    1   4 1 #Down
            31    1   5 1 #Up
///
ENTRY       D07718                      Drug
NAME        Clocapramine (INN)
FORMULA     C28H37ClN4O
EXACT_MASS  480.2656
MOL_WEIGHT  481.0726
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      Chemical structure group: DG01313
            Product (DG01313): D02371<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Iminodibenzyl derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 47739-98-0
            PubChem: 51092014
            LigandBox: D07718
            NIKKAJI: J10.005F
ATOM        34
            1   C1x C    15.6608  -20.6997
            2   C8y C    14.8216  -19.5807
            3   C8y C    15.1713  -18.2519
            4   N1y N    16.4301  -17.6924
            5   C1x C    17.0595  -20.6997
            6   C8y C    17.6890  -18.3218
            7   C8y C    17.9687  -19.6506
            8   C8x C    14.1222  -17.2728
            9   C8y C    12.7934  -17.6924
            10  C8x C    12.4437  -19.0212
            11  C8x C    13.4928  -20.0003
            12  C8x C    19.2276  -20.0702
            13  C8x C    20.2766  -19.1611
            14  C8x C    19.9969  -17.7623
            15  C8x C    18.6681  -17.3427
            16  C1b C    16.4301  -16.2937
            17  C1b C    17.6190  -15.6642
            18  C1b C    18.8779  -16.3636
            19  N1y N    20.0668  -15.7342
            20  C1x C    21.2557  -16.4335
            21  C1x C    22.5146  -15.8041
            22  C1z C    22.5146  -14.4054
            23  C1x C    21.3257  -13.7060
            24  C1x C    20.0668  -14.3354
            25  N1y N    23.7035  -13.7759
            26  C1x C    24.8924  -14.4753
            27  C1x C    26.0814  -13.7759
            28  C1x C    26.0814  -12.4471
            29  C1x C    24.9624  -11.6778
            30  C1x C    23.7035  -12.3772
            31  C5a C    23.8434  -15.7342
            32  N1a N    25.0323  -15.1047
            33  O5a O    23.8434  -17.1329
            34  X   Cl   11.7972  -16.7434
BOND        38
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   22  31 1
            36   31  32 1
            37   31  33 2
            38    9  34 1
///
ENTRY       D07719                      Drug
NAME        Clocortolone (INN)
FORMULA     C22H28ClFO4
EXACT_MASS  410.166
MOL_WEIGHT  410.9067
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB21
            Chemical structure group: DG00416
            Product (DG00416): D02287<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 4828-27-7
            PubChem: 51092015
            ChEBI: 59582
            LigandBox: D07719
            NIKKAJI: J106.513K
ATOM        28
            1   C2x C    18.2000  -19.3200
            2   C5x C    18.2000  -20.6500
            3   C2x C    19.3900  -21.3500
            4   C2y C    20.5800  -20.6500
            5   C1z C    20.5800  -19.3200
            6   C2x C    19.3900  -18.6200
            7   C1y C    21.7700  -21.3500
            8   C1x C    22.8900  -20.6500
            9   C1y C    22.8900  -19.3200
            10  C1z C    21.7700  -18.6200
            11  C1y C    24.0800  -18.6200
            12  C1z C    24.0800  -17.2900
            13  C1x C    22.8900  -16.5900
            14  C1y C    21.7700  -17.2900
            15  C1x C    26.4600  -18.6200
            16  C1y C    26.4600  -17.2900
            17  C1y C    25.2700  -16.5900
            18  X   F    21.7700  -22.7500
            19  X   Cl   21.7700  -20.0200
            20  C1a C    27.6500  -16.5900
            21  C1a C    24.0100  -15.8900
            22  C1a C    20.5800  -17.9900
            23  O5x O    17.0100  -21.3500
            24  O1a O    20.5800  -16.5900
            25  C5a C    25.2700  -15.1900
            26  O5a O    24.0100  -14.4900
            27  C1b C    26.4766  -14.4800
            28  O1a O    27.6863  -15.1653
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1 #Down
            22   10  19 1 #Down
            23   16  20 1 #Down
            24   12  21 1 #Up
            25    5  22 1 #Up
            26    2  23 2
            27   14  24 1 #Up
            28   17  25 1 #Up
            29   25  26 2
            30   25  27 1
            31   27  28 1
///
ENTRY       D07720                      Drug
NAME        Clodronic acid disodium salt;
            Disodium clodronate;
            Clodronate disodium;
            Bonefos (TN)
FORMULA     CH2Cl2O6P2. 2Na
EXACT_MASS  287.8499
MOL_WEIGHT  288.856
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA02
            Chemical structure group: DG00781
EFFICACY    Antihypercalcemia, Antiresorptive
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 22560-50-5
            PubChem: 51092016
            ChEBI: 59586
            LigandBox: D07720
            NIKKAJI: J286.245J J395.799C
ATOM        13
            1   C1d C    24.2900  -17.9200
            2   P1b P    23.3100  -17.9200
            3   P1b P    25.2000  -17.9200
            4   O1c O    23.3100  -19.2500 #-
            5   O1c O    21.9100  -17.8500
            6   O1c O    23.3100  -16.5900
            7   O1c O    25.2000  -19.2500 #-
            8   O1c O    26.4600  -17.8500
            9   O1c O    25.2000  -16.5900
            10  X   Cl   24.2900  -20.0200
            11  X   Cl   24.2900  -15.8900
            12  Z   Na   27.2300  -20.0900 #+
            13  Z   Na   20.9300  -20.0900 #+
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     1  10 1
            10    1  11 1
///
ENTRY       D07721                      Drug
NAME        Clofedanol (INN);
            Chlophedianol;
            Antitussin (TN)
FORMULA     C17H20ClNO
EXACT_MASS  289.1233
MOL_WEIGHT  289.7998
REMARK      ATC code: R05DB10
            Chemical structure group: DG01087
            Product (DG01087): D01389<JP>
EFFICACY    Antitussive
DBLINKS     CAS: 791-35-5
            PubChem: 51092017
            ChEBI: 135207
            LigandBox: D07721
            NIKKAJI: J7.095E
ATOM        20
            1   C8x C    19.0400  -19.3200
            2   C8x C    19.0400  -20.7200
            3   C8x C    20.3000  -21.4200
            4   C8y C    21.4900  -20.7200
            5   C8y C    21.4900  -19.3200
            6   C8x C    20.3000  -18.6200
            7   C1d C    22.6800  -18.6200
            8   C8y C    23.9400  -19.3200
            9   C8x C    23.8700  -20.7200
            10  C8x C    25.1300  -21.4200
            11  C8x C    26.3200  -20.7200
            12  C8x C    26.3200  -19.3200
            13  C8x C    25.1300  -18.6200
            14  C1b C    22.6800  -17.2200
            15  C1b C    23.9400  -16.5200
            16  N1c N    23.8700  -15.1200
            17  C1a C    25.0600  -14.4200
            18  C1a C    22.6100  -14.4200
            19  X   Cl   22.6800  -21.4200
            20  O1a O    21.4900  -17.9200
BOND        21
            1     4   5 1
            2     5   6 2
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     6   1 1
            10    7  14 1
            11    5   7 1
            12   14  15 1
            13   15  16 1
            14    7   8 1
            15   16  17 1
            16    1   2 2
            17   16  18 1
            18    2   3 1
            19    4  19 1
            20    3   4 2
            21    7  20 1
///
ENTRY       D07722                      Drug
NAME        Clofenvinfos (INN);
            Clorfenvinfos;
            Chlorfenvinphos;
            Supona (TN)
FORMULA     C12H14Cl3O4P
EXACT_MASS  357.9695
MOL_WEIGHT  359.5699
REMARK      Same as: C18654
EFFICACY    Insecticide, Acetylcholinesterase inhibitor
COMMENT     Organophosphorous compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 470-90-6
            PubChem: 51092018
            ChEBI: 38598
            LigandBox: D07722
            NIKKAJI: J3.282D
ATOM        20
            1   C8x C    12.4600  -19.3200
            2   C8y C    12.4600  -20.7200
            3   C8x C    13.6724  -21.4200
            4   C8y C    14.8849  -20.7200
            5   C8y C    14.8849  -19.3200
            6   C8x C    13.6724  -18.6200
            7   X   Cl   11.2476  -21.4200
            8   X   Cl   16.1160  -21.4310
            9   C2c C    16.1160  -18.6090
            10  O2b O    17.3212  -19.3047
            11  C2b C    16.1157  -17.2201
            12  X   Cl   14.8914  -16.5134
            13  P1b P    18.5035  -18.6219
            14  O3b O    19.7160  -17.9219
            15  O2b O    17.7970  -17.3979
            16  O2b O    19.1967  -19.8227
            17  C1b C    18.4970  -16.1855
            18  C1b C    20.5967  -19.8227
            19  C1a C    21.2869  -21.0184
            20  C1a C    17.7970  -14.9731
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
            12   11  12 1
            13   10  13 1
            14   13  14 2
            15   13  15 1
            16   13  16 1
            17   15  17 1
            18   16  18 1
            19   18  19 1
            20   17  20 1
///
ENTRY       D07723                      Drug
NAME        Clofibric acid (INN)
FORMULA     C10H11ClO3
EXACT_MASS  214.0397
MOL_WEIGHT  214.6455
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      Same as: C13700
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor
COMMENT     Clofibrate derivative
INTERACTION  
DBLINKS     CAS: 882-09-7
            PubChem: 51092019
            ChEBI: 34648
            PDB-CCD: E0O
            LigandBox: D07723
            NIKKAJI: J7.154D
ATOM        14
            1   C8x C    25.7600  -19.7400
            2   C8y C    25.7600  -18.3400
            3   C8x C    24.5000  -17.6400
            4   C8x C    23.3100  -18.3400
            5   C8y C    23.3100  -19.7400
            6   C8x C    24.5000  -20.5100
            7   O2a O    26.9500  -17.6400
            8   C1d C    28.2100  -18.3400
            9   C6a C    29.4700  -17.6400
            10  O6a O    30.6600  -18.3400
            11  X   Cl   22.0500  -20.5800
            12  O6a O    29.4700  -16.1700
            13  C1a C    29.2600  -19.0400
            14  C1a C    27.1600  -19.0400
BOND        14
            1     2   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 2
            7     9  10 1
            8     4   5 1
            9     5  11 1
            10    5   6 2
            11    9  12 2
            12    6   1 1
            13    8  13 1
            14    8  14 1
///
ENTRY       D07724                      Drug
NAME        Magnesium clofibrate (INN);
            Clofibric acid magnesium salt;
            Clofibrate Magnesico Chobet (TN)
FORMULA     C20H20Cl2MgO6
EXACT_MASS  450.0487
MOL_WEIGHT  451.5802
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
REMARK      ATC code: C10AB01
            Chemical structure group: DG00358
            Product (DG00358): D00279<JP>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 14613-30-0
            PubChem: 51092020
            NIKKAJI: J241.327B
ATOM        29
            1   C8y C    20.1600  -18.3400
            2   O2a O    21.3500  -17.6400
            3   C1d C    22.5400  -18.3400
            4   C7a C    23.8000  -17.6400
            5   O7a O    24.9900  -18.3400
            6   Z   Mg   26.3200  -17.6400
            7   O7a O    28.0000  -18.3400
            8   C7a C    29.1900  -17.6400
            9   C1d C    30.3800  -18.2700
            10  O2a O    31.6400  -17.5700
            11  C8y C    32.8300  -18.2700
            12  C1a C    21.5600  -19.3200
            13  C1a C    23.5900  -19.3200
            14  O6a O    23.8000  -16.2400
            15  O6a O    29.1900  -16.2400
            16  C1a C    29.4000  -19.3200
            17  C1a C    31.3600  -19.3200
            18  C8x C    32.8300  -19.6700
            19  C8x C    34.0200  -20.3700
            20  C8y C    35.2100  -19.6700
            21  C8x C    35.2100  -18.2700
            22  C8x C    34.0200  -17.5700
            23  C8x C    18.9000  -17.6400
            24  C8x C    17.7100  -18.3400
            25  C8y C    17.7100  -19.7400
            26  C8x C    18.9000  -20.4400
            27  C8x C    20.1600  -19.7400
            28  X   Cl   16.5200  -20.4400
            29  X   Cl   36.4700  -20.3700
BOND        30
            1     7   8 1
            2     8  15 2
            3     9  16 1
            4     8   9 1
            5     9  17 1
            6     4   5 1
            7     9  10 1
            8     2   3 1
            9    10  11 1
            10    5   6 1
            11   11  18 2
            12   18  19 1
            13   19  20 2
            14   20  21 1
            15   21  22 2
            16   22  11 1
            17    3  12 1
            18    1   2 1
            19    3  13 1
            20    6   7 1
            21    4  14 2
            22    1  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27   1 1
            28    3   4 1
            29   25  28 1
            30   20  29 1
///
ENTRY       D07725                      Drug
NAME        Clomethiazole edisilate;
            Heminevrin (TN)
FORMULA     C2H6O6S2. C6H8ClNS
EXACT_MASS  350.9672
MOL_WEIGHT  351.8479
REMARK      ATC code: N05CM02
            Chemical structure group: DG00923
EFFICACY    Sedative-hypnotic
TARGET      GABRA1 [HSA:2554] [KO:K05175]
INTERACTION  
DBLINKS     CAS: 1867-58-9
            PubChem: 51092021
            LigandBox: D07725
            NIKKAJI: J414.900I
ATOM        19
            1   S4a S    31.8488  -18.6402
            2   C1b C    33.0672  -17.9367
            3   C1b C    34.2856  -18.6402
            4   S4a S    35.5040  -17.9367
            5   O1d O    36.7224  -17.2333
            6   O1d O    34.8013  -16.7195
            7   O1d O    36.2081  -19.1563
            8   O1d O    30.6305  -19.3436
            9   O1d O    32.5523  -19.8585
            10  O1d O    31.1454  -17.4218
            11  C8y C    25.6900  -18.7600
            12  C8y C    24.5700  -17.9200
            13  N5x N    23.4500  -18.7600
            14  C8x C    23.8700  -20.1600
            15  S2x S    25.2700  -20.1600
            16  C1a C    24.5700  -16.5200
            17  C1b C    26.8800  -18.0600
            18  C1b C    28.0700  -18.7600
            19  X   Cl   29.2600  -18.0600
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     4   6 2
            6     4   7 1
            7     1   8 2
            8     1   9 1
            9     1  10 2
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   11  15 1
            15   12  16 1
            16   17  18 1
            17   17  11 1
            18   18  19 1
///
ENTRY       D07726                      Drug
NAME        Clomifene (INN);
            Clomiphene;
            Clomifene (TN)
FORMULA     C26H28ClNO
EXACT_MASS  405.1859
MOL_WEIGHT  405.9596
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
REMARK      Same as: C06917
            ATC code: G03GB02
            Chemical structure group: DG00474
            Product (DG00474): D00962<JP/US>
EFFICACY    Ovulation inducing agent, Gonadotropin stimulant, Estrogen receptor agonist/antagonist
COMMENT     Selective estrogen receptor modulators (SERMs)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 911-45-5
            PubChem: 51092022
            ChEBI: 3752
            PDB-CCD: 53Q
            LigandBox: D07726
            NIKKAJI: J7.163C
ATOM        29
            1   C8x C    16.9400  -19.3200
            2   C8x C    16.9400  -20.7200
            3   C8x C    18.1300  -21.4200
            4   C8x C    19.4600  -20.7200
            5   C8y C    19.4600  -19.3200
            6   C8x C    18.1300  -18.6200
            7   C8x C    21.8400  -20.7200
            8   C8y C    21.8400  -19.3200
            9   C2c C    20.6500  -18.6200
            10  C8x C    23.1000  -21.4200
            11  C8y C    24.2900  -20.7200
            12  C8x C    24.2900  -19.3200
            13  C8x C    23.1000  -18.6200
            14  C2c C    20.6500  -17.2200
            15  O2a O    25.4800  -21.4200
            16  C1b C    26.6700  -20.7200
            17  C1b C    27.8600  -21.4200
            18  N1c N    29.0500  -20.7200
            19  C1b C    30.2400  -21.4200
            20  C1a C    31.4300  -20.7200
            21  C1b C    29.0500  -19.3200
            22  C1a C    30.2400  -18.6200
            23  X   Cl   19.3900  -16.5200
            24  C8y C    21.8400  -16.5200
            25  C8x C    23.0300  -17.1500
            26  C8x C    24.2200  -16.4500
            27  C8x C    24.2200  -15.0500
            28  C8x C    23.0300  -14.4200
            29  C8x C    21.8400  -15.1200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   14  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
///
ENTRY       D07727                      Drug
NAME        Clomipramine (INN);
            Anafranil (TN)
FORMULA     C19H23ClN2
EXACT_MASS  314.155
MOL_WEIGHT  314.8523
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06918
            ATC code: N06AA04
            Chemical structure group: DG00929
            Product (DG00929): D00811<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 303-49-1
            PubChem: 51092023
            ChEBI: 47780
            PDB-CCD: CXX
            LigandBox: D07727
            NIKKAJI: J8.630D
ATOM        22
            1   C1x C    23.3100  -21.2100
            2   C8y C    22.4700  -20.0900
            3   C8y C    22.7500  -18.6900
            4   N1y N    24.0800  -18.1300
            5   C1x C    24.7100  -21.2100
            6   C8y C    25.2700  -18.7600
            7   C8y C    25.6200  -20.1600
            8   C8x C    21.7700  -17.7800
            9   C8y C    20.4400  -18.1300
            10  C8x C    20.0900  -19.5300
            11  C8x C    21.0700  -20.4400
            12  C8x C    26.9500  -20.5800
            13  C8x C    28.0000  -19.6700
            14  C8x C    27.7200  -18.2700
            15  C8x C    26.3200  -17.8500
            16  X   Cl   19.3900  -17.1500
            17  C1b C    24.0800  -16.7300
            18  C1b C    25.2700  -16.1000
            19  C1b C    26.4600  -16.8000
            20  N1c N    27.7200  -16.1000
            21  C1a C    28.9100  -16.8700
            22  C1a C    27.7200  -14.7000
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    9  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D07728                      Drug
NAME        Clonixin lysine salt;
            Clonixil (TN)
FORMULA     C13H11ClN2O2. C6H14N2O2
EXACT_MASS  408.1564
MOL_WEIGHT  408.8792
REMARK      Chemical structure group: DG01531
EFFICACY    Analgesic
DBLINKS     CAS: 55837-30-4
            PubChem: 51092024
            ChEBI: 76201
            LigandBox: D07728
            NIKKAJI: J395.608C
ATOM        28
            1   N5x N    17.7609  -14.0441
            2   C8y C    17.7609  -12.6460
            3   C8y C    16.5724  -11.9469
            4   C8x C    15.3141  -12.6460
            5   C8x C    15.3141  -14.0441
            6   C8x C    16.5724  -14.7432
            7   C6a C    16.5724  -10.5487
            8   O6a O    15.3141   -9.8497
            9   O6a O    17.7609   -9.8497
            10  N1b N    18.9493  -11.9469
            11  C8y C    20.2076  -12.6460
            12  C8x C    20.2076  -14.0441
            13  C8x C    21.3961  -14.7432
            14  C8x C    22.5845  -14.0441
            15  C8y C    22.5845  -12.6460
            16  C8y C    21.3961  -11.9469
            17  C1a C    21.3961  -10.5487
            18  X   Cl   23.8428  -11.9469
            19  C1c C    28.5600  -12.0400
            20  C1b C    29.7500  -11.3400
            21  C6a C    27.3700  -11.2700
            22  N1a N    28.5600  -13.4400
            23  C1b C    30.9400  -12.0400
            24  O6a O    26.1800  -11.9700
            25  O6a O    27.3700   -9.8700
            26  C1b C    32.2000  -11.3400
            27  C1b C    33.3900  -12.1100
            28  N1a N    34.6500  -11.4100
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   15  18 1
            20   19  20 1
            21   19  21 1
            22   19  22 1 #Down
            23   20  23 1
            24   21  24 1
            25   21  25 2
            26   23  26 1
            27   26  27 1
            28   27  28 1
///
ENTRY       D07729                      Drug
NAME        Clopidogrel (USP/INN);
            Clopidogrel (TN);
            Plavix (TN)
FORMULA     C16H16ClNO2S
EXACT_MASS  321.059
MOL_WEIGHT  321.8217
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      ATC code: B01AC04
            Chemical structure group: DG00155
            Product (DG00155): D00769<JP/US>
            Product (mixture): D10513<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
COMMENT     Thienopyridine derivative
            CYP2C19 poor metabolizer status is associated with diminished response to Clopidogrel.
TARGET      P2RY12 [HSA:64805] [KO:K04298]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2B6 [HSA:1555]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 113665-84-2
            PubChem: 51092025
            PDB-CCD: CGE
            LigandBox: D07729
            NIKKAJI: J691.232J
ATOM        21
            1   N1y N    24.2900  -17.5700
            2   C1c C    23.1000  -18.2700
            3   C1x C    25.4800  -18.2700
            4   C1x C    24.2900  -16.1700
            5   C8y C    21.9100  -17.5700
            6   C7a C    23.1000  -19.6700
            7   C8y C    26.7400  -17.5700
            8   C1x C    25.4800  -15.4700
            9   C8y C    21.9100  -16.1700
            10  C8x C    20.6500  -18.2700
            11  O7a O    21.9100  -20.3700
            12  O6a O    24.2900  -20.3700
            13  C8y C    26.7400  -16.1700
            14  C8x C    28.0700  -17.9900
            15  C8x C    20.6500  -15.4700
            16  X   Cl   23.1000  -15.4700
            17  C8x C    19.4600  -17.5700
            18  C1a C    20.6500  -19.6700
            19  S2x S    28.0700  -15.7500
            20  C8x C    28.9100  -16.8700
            21  C8x C    19.4600  -16.1700
BOND        23
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 1
            8     6  12 2
            9     7  13 2
            10    7  14 1
            11    9  15 2
            12    9  16 1
            13   10  17 1
            14   11  18 1
            15   13  19 1
            16   14  20 2
            17   15  21 1
            18    8  13 1
            19   17  21 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
///
ENTRY       D07730                      Drug
NAME        Cloprostenol (INN);
            Dalmazin [veterinary] (TN)
FORMULA     C22H29ClO6
EXACT_MASS  424.1653
MOL_WEIGHT  424.9151
REMARK      Chemical structure group: DG02874
EFFICACY    Oxytocic (veterinary)
COMMENT     Prostaglandin derivative
            veterinary medicine
TARGET      PTGFR [HSA:5737] [KO:K04262]
DBLINKS     CAS: 40665-92-7
            PubChem: 51092026
            LigandBox: D07730
            NIKKAJI: J299.284A
ATOM        29
            1   C1y C    22.4326  -17.4575
            2   C1y C    22.4326  -16.0553
            3   C1y C    21.1005  -15.6346
            4   C1x C    20.3292  -16.7564
            5   C1y C    21.1005  -17.8782
            6   O1a O    20.6798  -19.2104
            7   O1a O    20.6798  -14.3025
            8   C1b C    23.6947  -15.3542
            9   C2b C    24.8866  -16.0553
            10  C2b C    26.2888  -16.0553
            11  C1b C    27.5509  -15.3542
            12  C1b C    28.7428  -16.0553
            13  C1b C    29.9347  -15.3542
            14  C6a C    31.1967  -16.0553
            15  O6a O    32.3887  -15.3542
            16  C2b C    23.6947  -18.1587
            17  C2b C    24.8866  -17.4575
            18  C1c C    26.0785  -18.1587
            19  C1b C    27.3405  -17.4575
            20  O2a O    28.5324  -18.1587
            21  O1a O    26.0785  -19.5609
            22  C8y C    28.5324  -19.5609
            23  C8x C    27.3405  -20.2621
            24  C8x C    27.3405  -21.6643
            25  C8x C    28.5324  -22.3654
            26  C8y C    29.7244  -21.6643
            27  C8x C    29.7244  -20.2621
            28  X   Cl   30.9864  -22.3654
            29  O6a O    31.1967  -17.4575
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     2   8 1 #Up
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    1  16 1 #Down
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Up
            22   20  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   26  28 1
            30   14  29 2
///
ENTRY       D07731                      Drug
NAME        Clostebol (INN)
FORMULA     C19H27ClO2
EXACT_MASS  322.17
MOL_WEIGHT  322.8695
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Chemical structure group: DG01632
EFFICACY    Anabolic
COMMENT     Androstene derivative
INTERACTION  
DBLINKS     CAS: 1093-58-9
            PubChem: 51092027
            LigandBox: D07731
            NIKKAJI: J7.255I
ATOM        22
            1   C1x C    22.8212  -18.5521
            2   C5x C    22.8212  -19.9523
            3   C2y C    24.0337  -20.6524
            4   C2y C    25.2464  -19.9523
            5   C1z C    25.2464  -18.5521
            6   C1x C    24.0337  -17.8521
            7   C1x C    26.4589  -20.6524
            8   C1x C    27.6715  -19.9523
            9   C1y C    27.6715  -18.5521
            10  C1y C    26.4589  -17.8521
            11  C1y C    28.8841  -17.8521
            12  C1z C    28.8841  -16.4519
            13  C1x C    27.6715  -15.7518
            14  C1x C    26.4589  -16.4519
            15  O5x O    21.6087  -20.6524
            16  C1a C    25.2464  -17.1520
            17  C1a C    28.8841  -15.0518
            18  X   Cl   24.0337  -22.0523
            19  C1x C    31.3089  -17.8521
            20  C1x C    31.3089  -16.4519
            21  C1y C    30.0965  -15.7519
            22  O1a O    30.0965  -14.3500
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20    3  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   12  21 1
            25   21  22 1 #Up
///
ENTRY       D07732                      Drug
NAME        Clostebol acetate (BAN);
            Clostebol 17 beta-acetate;
            Trofodermin (TN)
FORMULA     C21H29ClO3
EXACT_MASS  364.1805
MOL_WEIGHT  364.9062
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C18374
            Chemical structure group: DG01632
EFFICACY    Anabolic
COMMENT     Androstene derivative
INTERACTION  
DBLINKS     CAS: 855-19-6
            PubChem: 51092028
            ChEBI: 81712
            LigandBox: D07732
            NIKKAJI: J14.025B
ATOM        25
            1   C1x C    22.8200  -18.6900
            2   C5x C    22.8200  -20.0900
            3   C2y C    24.0100  -20.7200
            4   C2y C    25.1300  -20.0900
            5   C1z C    25.1300  -18.6900
            6   C1x C    24.0100  -18.0600
            7   C1x C    26.3200  -20.7200
            8   C1x C    27.5100  -20.0900
            9   C1y C    27.5100  -18.6900
            10  C1y C    26.3200  -18.0600
            11  C1y C    28.7000  -18.0600
            12  C1z C    28.7000  -16.6600
            13  C1x C    27.5100  -15.9600
            14  C1x C    26.3200  -16.6600
            15  O5x O    21.6300  -20.7200
            16  C1a C    25.1300  -17.3600
            17  C1a C    28.7000  -15.3300
            18  X   Cl   24.0100  -22.1200
            19  C1x C    31.0800  -18.0600
            20  C1x C    31.0800  -16.6600
            21  C1y C    29.8900  -15.9600
            22  O7a O    29.8900  -14.6300
            23  C7a C    31.1024  -13.9300
            24  C1a C    32.2979  -14.6204
            25  O6a O    31.1025  -12.5302
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20    3  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   12  21 1
            25   21  22 1 #Up
            26   22  23 1
            27   23  24 1
            28   23  25 2
///
ENTRY       D07733                      Drug
NAME        Cloxacillin (INN);
            Orbenin (TN)
FORMULA     C19H18ClN3O5S
EXACT_MASS  435.0656
MOL_WEIGHT  435.8813
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C06923
            ATC code: J01CF02
            Chemical structure group: DG00541
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61-72-3
            PubChem: 51092029
            ChEBI: 49566
            PDB-CCD: CXN
            LigandBox: D07733
            NIKKAJI: J4.818F
ATOM        29
            1   C1y C    25.6200  -17.2900
            2   C5x C    25.6200  -18.6900
            3   N1y N    27.0200  -18.6900
            4   C1y C    27.0200  -17.2900
            5   C1y C    28.3500  -19.1100
            6   C1z C    29.1200  -17.9900
            7   S2x S    28.3500  -16.8700
            8   C1a C    30.1000  -18.9700
            9   C1a C    30.1000  -17.0100
            10  C6a C    28.7700  -20.4400
            11  O6a O    30.1700  -20.4400
            12  O6a O    28.0000  -21.5600
            13  N1b N    24.4300  -16.5900
            14  C5a C    23.2400  -17.2900
            15  O5x O    24.4300  -19.3200
            16  O5a O    23.2400  -18.6900
            17  C8y C    21.9800  -16.5900
            18  C8y C    21.9800  -15.1900
            19  O2x O    20.6500  -14.7700
            20  N5x N    19.8800  -15.8900
            21  C8y C    20.6500  -17.0100
            22  C1a C    23.1000  -14.3500
            23  C8y C    20.6500  -18.4100
            24  C8y C    19.3900  -19.1800
            25  C8x C    19.3900  -20.5800
            26  C8x C    20.6500  -21.2800
            27  C8x C    21.9100  -20.5800
            28  C8x C    21.9100  -19.1100
            29  X   Cl   18.2000  -18.4100
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
///
ENTRY       D07734                      Drug
NAME        Cinnarizine dihydrochloride;
            Celenid (TN)
FORMULA     C26H28N2. 2HCl
EXACT_MASS  440.1786
MOL_WEIGHT  441.4358
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N07CA02
            Chemical structure group: DG01005
EFFICACY    Anti-emetic, Antivertigo, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 7002-58-6
            PubChem: 51092030
            LigandBox: D07734
            NIKKAJI: J2.209.582J
ATOM        30
            1   C8x C    19.3200  -21.4900
            2   C8x C    19.3200  -22.8900
            3   C8x C    20.5800  -23.5900
            4   C8x C    21.7700  -22.8900
            5   C8y C    21.7700  -21.4900
            6   C8x C    20.5800  -20.7900
            7   C8x C    24.2200  -22.8900
            8   C8y C    24.2200  -21.4900
            9   C1c C    22.9600  -20.7900
            10  C8x C    25.4100  -23.5900
            11  C8x C    26.6000  -22.8900
            12  C8x C    26.6000  -21.4900
            13  C8x C    25.4100  -20.7900
            14  N1y N    22.9600  -19.3200
            15  C1x C    24.2200  -18.6200
            16  C1x C    24.2200  -17.2200
            17  N1y N    22.9600  -16.5200
            18  C1x C    21.7700  -17.2200
            19  C1x C    21.7700  -18.6200
            20  C1b C    22.9600  -15.1200
            21  C2b C    24.2200  -14.4200
            22  C2b C    25.4100  -15.1200
            23  C8y C    26.6000  -14.4200
            24  C8x C    27.7900  -15.1200
            25  C8x C    28.9800  -14.4200
            26  C8x C    28.9800  -13.0200
            27  C8x C    27.7900  -12.3200
            28  C8x C    26.6000  -13.0200
            29  X   Cl   30.1000  -18.2700
            30  X   Cl   30.2400  -21.0700
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D07735                      Drug
NAME        Clometocillin potassium;
            Rixapen (TN)
FORMULA     C17H18Cl2N2O5S. K
EXACT_MASS  470.9951
MOL_WEIGHT  472.4045
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE07
            Chemical structure group: DG00539
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 51092031
            LigandBox: D07735
ATOM        28
            1   C1y C    25.9700  -17.1500
            2   C1y C    27.3700  -17.1500
            3   N1y N    27.3700  -18.5500
            4   C5x C    25.9700  -18.5500
            5   S2x S    28.6300  -16.7300
            6   C1z C    29.4700  -17.8500
            7   C1y C    28.7000  -18.9700
            8   C6a C    29.1200  -20.3000
            9   C8y C    18.6200  -18.5500
            10  C8y C    18.6200  -17.1500
            11  C8x C    19.8800  -16.4500
            12  C8y C    21.0700  -17.1500
            13  C8x C    21.0700  -18.5500
            14  C8x C    19.8800  -19.2500
            15  C1c C    22.3300  -16.4500
            16  C5a C    23.5200  -17.1500
            17  N1b N    24.7800  -16.4500
            18  C1a C    30.8700  -18.2000
            19  C1a C    30.3100  -16.6600
            20  O6a O    30.4500  -20.5800
            21  O6a O    28.2100  -21.4200
            22  X   Cl   17.4300  -19.2500
            23  X   Cl   17.4300  -16.4500
            24  O2a O    22.3300  -15.0500
            25  C1a C    23.5200  -14.4200
            26  O5a O    23.5200  -18.5500
            27  O5x O    24.9900  -19.6000
            28  Z   K    34.5100  -18.3400
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 1
            6     5   6 1
            7     6   7 1
            8     3   7 1
            9     7   8 1 #Down
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19    1  17 1 #Up
            20    6  18 1
            21    6  19 1
            22    8  20 1
            23    8  21 2
            24    9  22 1
            25   10  23 1
            26   15  24 1
            27   24  25 1
            28   16  26 2
            29    4  27 2
///
ENTRY       D07736                      Drug
NAME        Cloricromen hydrohloride;
            Proendotel (TN)
FORMULA     C20H26ClNO5. HCl
EXACT_MASS  431.1266
MOL_WEIGHT  432.3381
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
              DG01712  Antiplatelet agent
REMARK      ATC code: B01AC02
            Chemical structure group: DG00154
EFFICACY    Anticoagulant, Vasodilator, Platelet aggregation inhibitor
INTERACTION  
DBLINKS     PubChem: 51092032
            LigandBox: D07736
ATOM        28
            1   C8y C    22.3300  -16.8700
            2   C8x C    22.3300  -18.2700
            3   C8x C    23.5900  -18.9700
            4   C8y C    24.7800  -18.2700
            5   C8y C    24.7800  -16.8700
            6   C8y C    23.5900  -16.1700
            7   C8y C    25.9700  -18.9700
            8   C8y C    27.2300  -18.2700
            9   C8y C    27.2300  -16.8700
            10  O7x O    25.9700  -16.1700
            11  O2a O    21.1400  -16.1700
            12  C1b C    19.9500  -16.8700
            13  C7a C    18.6900  -16.1700
            14  O7a O    17.5000  -16.8700
            15  C1b C    16.3100  -16.1700
            16  C1a C    15.0500  -16.8700
            17  C1b C    28.4200  -18.9700
            18  C1b C    29.6100  -18.2700
            19  N1c N    30.8000  -18.9700
            20  C1b C    32.0600  -18.2700
            21  C1a C    33.2500  -18.9700
            22  O6a O    28.4200  -16.1700
            23  O6a O    18.6900  -14.7700
            24  X   Cl   23.5900  -14.7700
            25  C1a C    25.9700  -20.3700
            26  C1b C    30.8000  -20.3700
            27  C1a C    32.0600  -21.0700
            28  X   Cl   26.2500  -11.4800
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    8  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    9  22 2
            24   13  23 2
            25    6  24 1
            26    7  25 1
            27   19  26 1
            28   26  27 1
///
ENTRY       D07737                      Drug
NAME        Cethexonium bromide;
            Biocidan (TN)
FORMULA     C24H50NO. Br
EXACT_MASS  447.3076
MOL_WEIGHT  448.5639
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 1794-74-7
            PubChem: 51092033
            LigandBox: D07737
            NIKKAJI: J244.844K
ATOM        27
            1   C1y C    16.5200  -19.0401
            2   C1x C    16.5200  -20.4401
            3   C1x C    17.7324  -21.1401
            4   C1x C    18.9449  -20.4401
            5   C1x C    18.9449  -19.0401
            6   C1y C    17.7324  -18.3401
            7   N1d N    17.7324  -16.9402 #+
            8   O1a O    15.3076  -18.3401
            9   C1a C    17.7324  -15.5402
            10  C1a C    16.3100  -16.9402
            11  C1b C    19.1100  -16.9402
            12  C1b C    20.3225  -16.2400
            13  C1b C    21.5350  -16.9400
            14  C1b C    22.7474  -16.2400
            15  C1b C    23.9598  -16.9400
            16  C1b C    25.1723  -16.2400
            17  C1b C    26.3846  -16.9400
            18  C1b C    27.5970  -16.2400
            19  C1b C    28.8095  -16.9400
            20  C1b C    30.0219  -16.2400
            21  C1b C    31.2344  -16.9400
            22  C1b C    32.4468  -16.2400
            23  C1b C    33.6592  -16.9400
            24  C1b C    34.8717  -16.2400
            25  C1b C    36.0841  -16.9400
            26  C1a C    37.2965  -16.2400
            27  X   Br   15.7619  -14.6350 #-
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     7   9 1
            10    7  10 1
            11    7  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
///
ENTRY       D07738                      Drug
NAME        Uridine 5'-diphosphoglucose disodium;
            Cogalactoisomerase sodium salt;
            Bivitox (TN);
            Toxepasi (TN)
FORMULA     C15H22N2O17P2. 2Na
EXACT_MASS  610.0189
MOL_WEIGHT  610.2654
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 28053-08-9
            PubChem: 51092034
            LigandBox: D07738
            NIKKAJI: J263.481C
ATOM        38
            1   C1y C    24.0066  -14.4881
            2   N4y N    25.3361  -13.9990
            3   O2x O    22.9567  -13.6482
            4   C1y C    23.5866  -15.8180
            5   C8y C    26.5811  -14.7148
            6   C8x C    25.3066  -12.6404
            7   C1y C    21.7668  -14.4881
            8   C1y C    22.1868  -15.8180
            9   O1a O    24.4265  -16.9378
            10  N4x N    27.7649  -13.9355
            11  O5x O    26.6106  -16.0735
            12  C8x C    26.4904  -11.8611
            13  C1b C    20.4370  -14.0682
            14  O1a O    21.3469  -16.9378
            15  C8y C    27.8036  -12.5610
            16  O2b O    19.4571  -15.0481
            17  O5x O    28.9874  -11.7817
            18  P1b P    18.0573  -15.0481
            19  O2c O    16.6574  -15.0481
            20  O1c O    18.0573  -16.4479 #-
            21  O1c O    18.0573  -13.6482
            22  P1b P    15.2576  -15.0481
            23  O2b O    13.8578  -15.0481
            24  O1c O    15.2576  -16.4479 #-
            25  O1c O    15.2576  -13.6482
            26  C1y C    12.6679  -15.7480
            27  O2x O    11.4080  -15.0481
            28  C1y C    12.6679  -17.1478
            29  C1y C    10.2182  -15.7480
            30  C1y C    11.4080  -17.8477
            31  O1a O    13.8578  -17.8477
            32  C1y C    10.2182  -17.1478
            33  C1b C     9.0283  -15.0481
            34  O1a O    11.4080  -19.2476
            35  O1a O     9.0283  -17.8477
            36  O1a O     7.8385  -15.7480
            37  Z   Na   15.5376  -20.0875 #+
            38  Z   Na   19.8771  -20.1575 #+
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1
///
ENTRY       D07739                      Drug
NAME        Cocarboxylase hydrochloride;
            Bivitasi (TN)
FORMULA     C12H19N4O7P2S. HCl. Cl
EXACT_MASS  495.9905
MOL_WEIGHT  497.2283
REMARK      Chemical structure group: DG02934
EFFICACY    Supplement (vitamin B1)
COMMENT     See Vitamin B1 [CPD:C00378]
            Coenzyme form of vitamin B1
DBLINKS     CAS: 23883-45-6
            PubChem: 51092035
            LigandBox: D07739
ATOM        28
            1   X   Cl   13.7200  -13.7200 #-
            2   N5y N    14.9100  -15.9600 #+
            3   C8x C    15.4000  -14.6300
            4   S2x S    16.8000  -14.6300
            5   C8y C    17.2200  -15.9600
            6   C8y C    16.0300  -16.8000
            7   C1a C    16.0300  -18.2000
            8   C1b C    19.6000  -15.9600
            9   C1b C    18.4100  -16.6600
            10  O2b O    20.7900  -16.6600
            11  P1b P    22.1900  -16.6600
            12  O2c O    23.5900  -16.6600
            13  P1b P    24.9900  -16.6600
            14  O1c O    22.1900  -18.0600
            15  O1c O    22.1900  -15.2600
            16  O1c O    26.3900  -16.6600
            17  O1c O    24.9900  -18.0600
            18  O1c O    24.9900  -15.2600
            19  C1b C    13.7200  -15.2600
            20  C8y C    12.5300  -15.9600
            21  C8y C    11.3119  -15.2699
            22  N5x N    10.1752  -15.9797
            23  C8y C    10.1166  -17.3797
            24  N5x N    11.3347  -18.0698
            25  C8x C    12.5414  -17.3600
            26  N1a N    11.3516  -13.8612
            27  C1a C     8.9264  -18.0403
            28  X   Cl   29.5400  -16.6600
BOND        27
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     6   7 1
            7     8   9 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1
            17   13  18 2
            18   19   2 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26   21  26 1
            27   23  27 1
///
ENTRY       D07740                      Drug
NAME        Codeine hydrochloride;
            Bisoltus (TN)
FORMULA     C18H22NO3. Cl
EXACT_MASS  335.1288
MOL_WEIGHT  335.8252
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: R05DA04
            Chemical structure group: DG01076
            Product (DG01076): D02101<JP> D03580<US>
EFFICACY    Analgesic (narcotic), Antitussive, Narcotic, Opioid receptor agonist
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1422-07-7
            PubChem: 51092036
            LigandBox: D07740
            NIKKAJI: J44.373E
ATOM        23
            1   C1z C    17.6971  -16.7898
            2   C8y C    17.6971  -15.5305
            3   C1y C    18.8165  -17.4894
            4   C1y C    16.5777  -17.4894
            5   C1x C    18.8865  -16.1602
            6   C8y C    16.5777  -14.8309
            7   C8y C    18.8865  -14.8309
            8   C1y C    20.0058  -16.7898
            9   C2x C    18.8165  -18.7487
            10  O2x O    15.2485  -16.0902
            11  C1y C    16.5777  -18.7487
            12  C1x C    21.1952  -16.1602
            13  C8y C    16.5777  -13.5016
            14  C1x C    20.0058  -15.5305
            15  C8x C    18.8865  -13.5016
            16  N2y N    21.1952  -17.4894 #+
            17  C2x C    17.6971  -19.4483
            18  O1a O    15.4583  -19.4483
            19  C8x C    17.6971  -12.8720
            20  O2a O    15.4583  -12.8720
            21  C1a C    14.3390  -13.5016
            22  C1a C    22.5245  -17.4894
            23  X   Cl   22.9442  -14.2012 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
///
ENTRY       D07741                      Drug
NAME        Zibotentan (JAN/USAN/INN)
FORMULA     C19H16N6O4S
EXACT_MASS  424.0954
MOL_WEIGHT  424.4331
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
EFFICACY    Antineoplastic, Endothelin receptor type A antagonist
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 186497-07-4
            PubChem: 96024464
            LigandBox: D07741
ATOM        30
            1   N5x N    21.4823  -21.5033
            2   C8x C    21.4823  -22.8951
            3   C8x C    22.6653  -23.5910
            4   C8x C    23.9179  -22.8951
            5   C8y C    23.9179  -21.5033
            6   C8y C    22.6653  -20.8074
            7   S4a S    25.1705  -20.7378
            8   N1b N    26.3535  -21.4337
            9   C8y C    27.5365  -20.8074
            10  O3c O    26.1448  -19.7636
            11  O3c O    24.1267  -19.7636
            12  C8y C    22.6653  -19.3461
            13  C8x C    23.9179  -18.7198
            14  C8x C    23.9179  -17.2584
            15  C8y C    22.6653  -16.5625
            16  C8x C    21.4823  -17.2584
            17  C8x C    21.4823  -18.6502
            18  C8y C    22.6653  -15.1707
            19  O2x O    23.7787  -14.3357
            20  C8x C    23.3612  -13.0135
            21  N5x N    21.9694  -13.0135
            22  N5x N    21.5519  -14.3357
            23  C8y C    28.7155  -21.5470
            24  N5x N    29.9455  -20.8959
            25  C8y C    29.9966  -19.5050
            26  C8x C    28.8177  -18.7654
            27  N5x N    27.5180  -19.4165
            28  O2a O    28.7330  -22.9636
            29  C1a C    29.9369  -23.6391
            30  C1a C    31.2153  -18.8595
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    7  11 2
            12    6  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25    9  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30    9  27 1
            31   23  28 1
            32   28  29 1
            33   25  30 1
///
ENTRY       D07742            Mixture   Drug
NAME        Ethyl aminobenzoate, lidocaine and bismuth subgallate;
            Helmitin S (TN)
COMPONENT   Ethyl aminobenzoate [DR:D00552], Lidocaine [DR:D00358], Bismuth subgallate [DR:D01398]
REMARK      Therapeutic category: 2559
            Product: D07742<JP>
EFFICACY    Hemorrhoid agent
INTERACTION  
DBLINKS     PubChem: 96024465
///
ENTRY       D07743                      Drug
NAME        Colesevelam (INN);
            Cholestagel (TN)
FORMULA     (C3H7N)m. (C3H5ClO)n. (C12H27ClN2)o. (C13H27N)p
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      ATC code: C10AC04
            Chemical structure group: DG00361
            Product (DG00361): D03582<US>
EFFICACY    Antihyperlipidemic, Bile acid sequestrant
TARGET      Bile acid [CPD:C01558]
DBLINKS     CAS: 182815-43-6
            PubChem: 51092037
            ChEBI: 59594
///
ENTRY       D07744                      Drug
NAME        Colextran (INN);
            Detaxtran
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      ATC code: C10AC03
            Chemical structure group: DG00360
EFFICACY    Antihyperlipidemic, Bile acid sequestrant
TARGET      Bile acid [CPD:C01558]
DBLINKS     CAS: 9015-73-0
            PubChem: 51092038
///
ENTRY       D07745                      Drug
NAME        Colextran hydrochloride;
            Dexide (TN)
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      ATC code: C10AC03
            Chemical structure group: DG00360
EFFICACY    Antihyperlipidemic, Bile acid sequestrant
TARGET      Bile acid [CPD:C01558]
DBLINKS     CAS: 9064-91-9
            PubChem: 51092039
///
ENTRY       D07746                      Drug
NAME        Colistin (INN);
            Sogecoli (TN)
FORMULA     C52H97N16O13R
SOURCE      Bacillus polymyxa var. colistinus
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      ATC code: A07AA10 J01XB01
            Chemical structure group: DG00087
            Product (DG00087): D02049<JP/US>
EFFICACY    Antibacterial, Cell membrane function inhibitor
COMMENT     Natural product
            Polypeptide
TARGET      Lipopolysaccharide
INTERACTION  
DBLINKS     CAS: 1066-17-7
            PubChem: 51092040
            NIKKAJI: J861C
ATOM        82
            1   C1c C    34.4400  -24.2900
            2   C1a C    35.6300  -24.9900
            3   O1a O    33.1800  -24.9900
            4   C1c C    30.8000  -16.3800
            5   N1b N    30.8000  -17.7800
            6   N1b N    33.1800  -16.3800
            7   C5a C    31.9900  -15.6800
            8   C5a C    35.6300  -16.3800
            9   C1c C    34.4400  -15.6800
            10  C1c C    38.0800  -16.3800
            11  N1b N    36.8200  -15.6800
            12  C5a C    29.5400  -18.4100
            13  C1c C    29.5400  -19.8100
            14  C1b C    30.8000  -20.5800
            15  C1b C    30.8000  -21.9800
            16  N1b N    31.9900  -22.6100
            17  C5a C    33.1800  -21.9800
            18  C1c C    34.4400  -22.6100
            19  N1b N    35.6300  -21.9800
            20  C5a C    36.8200  -22.6100
            21  C1c C    38.0800  -21.9800
            22  O5a O    31.9900  -14.2800
            23  C1c C    40.4600  -16.3800
            24  C1b C    39.2700  -15.6800
            25  C1b C    34.4400  -14.0000
            26  C5a C    38.0800  -17.7800
            27  C1a C    41.7200  -15.6800
            28  C1a C    40.4600  -17.7800
            29  O5a O    36.8200  -18.4100
            30  C1c C    35.6300  -13.3000
            31  C1a C    36.8900  -14.0000
            32  C1a C    35.6300  -11.8300
            33  O5a O    35.6300  -17.7800
            34  C1b C    29.5400  -15.6800
            35  O5a O    28.3500  -17.7800
            36  N1b N    28.3500  -20.5800
            37  O5a O    33.1800  -20.5800
            38  O5a O    36.8200  -24.0100
            39  N1b N    38.0800  -20.5800
            40  C5a C    39.4800  -20.5800
            41  N1b N    39.2700  -18.4100
            42  C1c C    40.1800  -19.3900
            43  C1b C    41.5800  -19.3900
            44  C1b C    39.2700  -22.6100
            45  C1b C    39.2700  -24.0100
            46  N1a N    40.4600  -24.7100
            47  C1b C    29.5400  -14.2800
            48  N1a N    28.3500  -13.5800
            49  C5a C    27.1600  -19.8100
            50  C1c C    25.9000  -20.5800
            51  N1b N    24.7100  -19.8100
            52  C5a C    23.5200  -20.5800
            53  C1c C    22.2600  -19.8100
            54  N1b N    21.0700  -20.5800
            55  C5a C    19.8800  -19.8100
            56  C1c C    18.6200  -20.5800
            57  N1b N    17.4300  -19.8100
            58  C5a C    16.2400  -20.5800
            59  C1b C    15.0500  -19.8100
            60  C1b C    13.7900  -20.5800
            61  C1b C    12.6000  -19.8100
            62  C1b C    11.3400  -20.5800
            63  C1c C    10.1500  -19.8100
            64  C1b C     8.9600  -20.5800
            65  R   R     7.7700  -19.8100
            66  O5a O    27.1600  -18.4100
            67  C1b C    25.9000  -21.9800
            68  O5a O    23.5200  -21.9800
            69  C1c C    22.2600  -18.0600
            70  C1a C    21.0700  -17.4300
            71  O1a O    23.5200  -17.4300
            72  O5a O    19.8800  -18.4100
            73  C1b C    18.6200  -21.9800
            74  O5a O    16.2400  -21.9800
            75  C1a C    10.1500  -18.4100
            76  C1b C    24.7100  -22.6100
            77  N1a N    24.7100  -24.0100
            78  C1b C    17.4300  -22.6100
            79  N1a N    17.4300  -24.0100
            80  O5a O    40.1800  -21.7700
            81  C1b C    42.2800  -20.5800
            82  N1a N    43.6800  -20.5800
BOND        82
            1     1   2 1
            2     1   3 1
            3    17  18 1
            4    18  19 1
            5    19  20 1
            6    20  21 1
            7     7  22 2
            8    23  24 1
            9    10  24 1
            10    9  25 1
            11   10  26 1
            12   23  27 1
            13   23  28 1
            14   26  29 2
            15   25  30 1
            16   30  31 1
            17   30  32 1
            18    8  33 2
            19    4  34 1
            20   12  35 2
            21   13  36 1
            22   17  37 2
            23   20  38 2
            24   21  39 1
            25   39  40 1
            26   26  41 1
            27   40  42 1
            28   41  42 1
            29   42  43 1
            30   21  44 1
            31   44  45 1
            32   45  46 1
            33   34  47 1
            34   47  48 1
            35   36  49 1
            36   49  50 1
            37   50  51 1
            38   51  52 1
            39   52  53 1
            40   53  54 1
            41   54  55 1
            42   55  56 1
            43   56  57 1
            44   57  58 1
            45   58  59 1
            46   59  60 1
            47   60  61 1
            48   61  62 1
            49   62  63 1
            50   63  64 1
            51   64  65 1
            52   49  66 2
            53   50  67 1
            54   52  68 2
            55   53  69 1
            56   69  70 1
            57   69  71 1
            58   55  72 2
            59   56  73 1
            60   58  74 2
            61   63  75 1
            62   67  76 1
            63   76  77 1
            64   73  78 1
            65   78  79 1
            66   40  80 2
            67    4   5 1
            68    6   7 1
            69    4   7 1
            70    8   9 1
            71    6   9 1
            72   10  11 1
            73    8  11 1
            74    5  12 1
            75   12  13 1
            76   13  14 1
            77   14  15 1
            78   15  16 1
            79   16  17 1
            80    1  18 1
            81   43  81 1
            82   81  82 1
///
ENTRY       D07747            Mixture   Drug
NAME        alpha, beta-Pinene, borneol, anetholtrithion, d-camphene, cineole and fenchone;
            Rowatin (TN)
COMPONENT   alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Borneol [CPD:C01411], Anetholtrithion [DR:D02377], d-Camphene [CPD:C06304], Cineole [DR:D04115], Fenchone [CPD:C09859]
EFFICACY    Anti-urolithic
DBLINKS     PubChem: 96024466
///
ENTRY       D07748                      Drug
NAME        Conivaptan (INN)
FORMULA     C32H26N4O2
EXACT_MASS  498.2056
MOL_WEIGHT  498.5744
CLASS       Cardiovascular agent
             DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      ATC code: C03XA02
            Chemical structure group: DG00276
EFFICACY    Diuretic, Vasopressin receptor antagonist
TARGET      AVPR1A [HSA:552] [KO:K04226]
            AVPR2 [HSA:554] [KO:K04228]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 210101-16-9
            PubChem: 96024467
            ChEBI: 681850
            LigandBox: D07748
ATOM        38
            1   C1x C    19.6700  -19.7400
            2   C8y C    18.7600  -18.5500
            3   C8y C    19.1100  -17.2200
            4   C8y C    20.4400  -16.5900
            5   C1x C    21.0700  -19.7400
            6   C8y C    21.6300  -17.2200
            7   N1y N    21.9100  -18.6200
            8   N4x N    17.9900  -16.4500
            9   C8y C    16.8700  -17.3600
            10  N5x N    17.4300  -18.5500
            11  C1a C    15.4700  -17.3600
            12  C5a C    23.1000  -19.3200
            13  C8y C    24.3600  -18.6200
            14  C8x C    22.8200  -16.5200
            15  C8x C    22.7500  -15.1200
            16  C8x C    21.5600  -14.4900
            17  C8x C    20.3700  -15.1900
            18  O5a O    23.1000  -20.7200
            19  C8x C    25.5500  -19.3200
            20  C8x C    26.8100  -18.6200
            21  C8y C    26.8100  -17.2200
            22  C8x C    25.5500  -16.5200
            23  C8x C    24.3600  -17.2200
            24  N1b N    28.0000  -16.5200
            25  C5a C    29.2600  -17.2200
            26  C8y C    30.4500  -16.5200
            27  O5a O    29.2600  -18.6200
            28  C8y C    31.6400  -17.2200
            29  C8x C    32.8300  -16.5200
            30  C8x C    32.8300  -15.1200
            31  C8x C    31.6400  -14.4200
            32  C8x C    30.4500  -15.1200
            33  C8y C    31.6400  -18.6200
            34  C8x C    30.3800  -19.3200
            35  C8x C    30.3800  -20.7200
            36  C8x C    31.5700  -21.4200
            37  C8x C    32.8300  -20.7200
            38  C8x C    32.8300  -19.3200
BOND        43
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13    7  12 1
            14   12  13 1
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    4  17 2
            20   12  18 2
            21   13  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   13  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   26  32 1
            37   28  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   33  38 1
///
ENTRY       D07749                      Drug
NAME        Cortisone (INN);
            Cortisone (TN)
FORMULA     C21H28O5
EXACT_MASS  360.1937
MOL_WEIGHT  360.444
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C00762
            ATC code: H02AB10 S01BA03
            Chemical structure group: DG00509
            Product (DG00509): D00973<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 53-06-5
            PubChem: 51092041
            ChEBI: 16962
            LigandBox: D07749
            NIKKAJI: J4.139D
ATOM        26
            1   C1x C    20.0900  -19.4600
            2   C5x C    20.0900  -20.7900
            3   C2x C    21.2800  -21.4900
            4   C2y C    22.4000  -20.7900
            5   C1z C    22.4000  -19.4600
            6   C1x C    21.2800  -18.7600
            7   C1x C    23.5900  -21.4900
            8   C1x C    24.7800  -20.7900
            9   C1y C    24.7800  -19.4600
            10  C1y C    23.5900  -18.7600
            11  C1y C    25.9700  -18.7600
            12  C1z C    25.9700  -17.4300
            13  C1x C    24.7800  -16.7300
            14  C5x C    23.5900  -17.4300
            15  C1x C    28.2800  -18.7600
            16  C1x C    28.2800  -17.4300
            17  C1z C    27.1600  -16.7300
            18  C1a C    22.4000  -18.0600
            19  C1a C    25.9700  -16.0300
            20  C5a C    27.1600  -15.0500
            21  O5x O    18.9000  -21.4900
            22  O5x O    22.4000  -16.7300
            23  C1b C    28.3500  -14.3500
            24  O5a O    25.9700  -14.3500
            25  O1a O    28.2800  -16.0300
            26  O1a O    29.4700  -14.9800
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1
///
ENTRY       D07750                      Drug
NAME        Coumafos (INN);
            Coumaphos;
            Meldane (TN)
FORMULA     C14H16ClO5PS
EXACT_MASS  362.0145
MOL_WEIGHT  362.7656
REMARK      Same as: C11025
EFFICACY    Anthelmintic (veterinary), Antiparasitic (veterinary), Acetylcholinesterase inhibitor
COMMENT     Organophosphorous compound, Phosphorothioate
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 56-72-4
            PubChem: 51092042
            ChEBI: 3903
            LigandBox: D07750
            NIKKAJI: J4.573J
ATOM        22
            1   C8x C    23.5200  -16.8000
            2   C8x C    23.5200  -19.6700
            3   C8y C    22.3300  -18.9700
            4   C8y C    22.3300  -17.5700
            5   O7x O    21.1400  -16.8000
            6   C8y C    19.8800  -17.5000
            7   C8y C    19.8800  -18.9000
            8   C8y C    21.1400  -19.6000
            9   C8y C    24.7800  -17.5700
            10  C8x C    24.7800  -18.9700
            11  O2b O    25.9700  -16.8000
            12  P1a P    27.1600  -17.5700
            13  O2b O    27.1600  -18.9700
            14  C1b C    28.4200  -19.6700
            15  C1a C    29.6100  -18.9700
            16  O2b O    28.4200  -16.8000
            17  C1b C    28.4200  -15.4700
            18  C1a C    27.1600  -14.7700
            19  S0  S    25.9700  -18.2700
            20  C1a C    21.1400  -21.0700
            21  X   Cl   18.6900  -19.6700
            22  O6a O    18.6900  -16.8000
BOND        23
            1     9  10 1
            2    12  11 1
            3    11   9 1
            4     2  10 2
            5     3   4 2
            6     4   5 1
            7     5   6 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   16  12 1
            12    6   7 1
            13   16  17 1
            14    7   8 2
            15   17  18 1
            16    8   3 1
            17   12  19 2
            18    9   1 2
            19    8  20 1
            20    1   4 1
            21    7  21 1
            22    3   2 1
            23    6  22 2
///
ENTRY       D07751                      Drug
NAME        Coumarin (DCF);
            Venalot mono (TN)
FORMULA     C9H6O2
EXACT_MASS  146.0368
MOL_WEIGHT  146.1427
REMARK      Same as: C05851
EFFICACY    Vascular protectant
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 91-64-5
            PubChem: 51092043
            ChEBI: 28794
            PDB-CCD: COU
            LigandBox: D07751
            NIKKAJI: J3.218B
ATOM        11
            1   C8y C    27.8099  -18.7205
            2   C8y C    27.8099  -17.3234
            3   O7x O    28.9974  -19.4190
            4   C8x C    26.6225  -19.4190
            5   C8x C    28.9974  -16.6249
            6   C8x C    26.6225  -16.6249
            7   C8y C    30.2549  -18.7205
            8   C8x C    25.3651  -18.7205
            9   C8x C    30.2547  -17.3933
            10  C8x C    25.3651  -17.3234
            11  O6a O    31.4422  -19.4190
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1
///
ENTRY       D07752                      Drug
NAME        Croconazole (INN)
FORMULA     C18H15ClN2O
EXACT_MASS  310.0873
MOL_WEIGHT  310.7775
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C11096
            Chemical structure group: DG01297
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 77175-51-0
            PubChem: 51092044
            ChEBI: 3920
            LigandBox: D07752
            NIKKAJI: J22.793E
ATOM        22
            1   C8x C    25.5500  -22.8200
            2   C8x C    25.9700  -21.4900
            3   N4y N    24.7800  -20.6500
            4   C8x C    23.6600  -21.4900
            5   N5x N    24.1500  -22.8200
            6   C8y C    25.9700  -17.2200
            7   C8y C    25.9700  -18.6200
            8   C8x C    27.1600  -19.3200
            9   C8x C    28.4200  -18.6200
            10  C8x C    28.4200  -17.2200
            11  C8x C    27.1600  -16.5200
            12  C8x C    19.9500  -15.1200
            13  C8x C    19.9500  -16.5200
            14  C8x C    21.1400  -17.2200
            15  C8y C    22.3300  -16.5200
            16  C8x C    22.3300  -15.1200
            17  C8y C    21.1400  -14.4200
            18  C1b C    23.5200  -17.2200
            19  O2a O    24.7800  -16.5200
            20  C2c C    24.7800  -19.2500
            21  C2a C    23.5200  -18.6200
            22  X   Cl   21.1400  -13.0200
BOND        24
            1    11   6 1
            2     1   2 2
            3     2   3 1
            4     3   4 1
            5     4   5 2
            6     5   1 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  16 1
            11   16  17 2
            12   17  12 1
            13    6   7 2
            14   15  18 1
            15    7   8 1
            16   18  19 1
            17   19   6 1
            18    8   9 2
            19    7  20 1
            20   20   3 1
            21    9  10 1
            22   20  21 2
            23   10  11 2
            24   17  22 1
///
ENTRY       D07753                      Drug
NAME        Cromoglicic acid (INN);
            Cromo-Comod (TN)
FORMULA     C23H16O11
EXACT_MASS  468.0693
MOL_WEIGHT  468.3665
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      Same as: C06928
            ATC code: A07EB01 D11AH03 R01AC01 R03BC01 S01GX01
            Chemical structure group: DG00098
            Product (DG00098): D00526<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, Chemical mediator release inhibitor
COMMENT     Inhibition of Clc chloride channel
DBLINKS     CAS: 16110-51-3
            PubChem: 51092045
            ChEBI: 59773
            LigandBox: D07753
            NIKKAJI: J9.027A
ATOM        34
            1   C8x C    18.1300  -17.5700
            2   C8y C    18.1300  -18.9700
            3   O2x O    19.3200  -19.6700
            4   C8y C    20.5800  -18.9700
            5   C8y C    20.5800  -17.5700
            6   C8y C    19.3200  -16.8700
            7   C8x C    21.7700  -19.6700
            8   C8x C    22.9600  -18.9700
            9   C8x C    22.9600  -17.5700
            10  C8y C    21.7700  -16.8700
            11  O1a O    24.2200  -16.8700
            12  C1c C    24.2200  -15.4700
            13  C1b C    22.9600  -14.7700
            14  O2a O    21.7700  -15.4700
            15  C8x C    25.4100  -17.5700
            16  C8y C    26.6000  -16.8700
            17  O2a O    26.6000  -15.4700
            18  C1b C    25.4100  -14.7700
            19  C8x C    25.4100  -18.9700
            20  C8x C    26.6000  -19.6700
            21  C8y C    27.8600  -18.9700
            22  C8y C    27.8600  -17.5700
            23  O2x O    29.0500  -19.6700
            24  C8y C    30.2400  -18.9700
            25  C8x C    30.2400  -17.5700
            26  C8y C    29.0500  -16.8700
            27  C6a C    31.5000  -19.6700
            28  O6a O    32.6900  -18.9700
            29  O6a O    15.6800  -18.9700
            30  C6a C    16.9400  -19.6700
            31  O6a O    16.9400  -21.0700
            32  O5x O    19.3200  -15.4700
            33  O5x O    29.0500  -15.4700
            34  O6a O    31.5000  -21.0700
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 1
            30   24  27 1
            31   27  28 1
            32   29  30 1
            33    2  30 1
            34   30  31 2
            35    6  32 2
            36   26  33 2
            37   27  34 2
///
ENTRY       D07754                      Drug
NAME        Cropropamide (BAN)
FORMULA     C13H24N2O2
EXACT_MASS  240.1838
MOL_WEIGHT  240.3419
EFFICACY    Respiratory stimulant
COMMENT     Component of Micoren (TN)
DBLINKS     CAS: 633-47-6
            PubChem: 51092046
            LigandBox: D07754
            NIKKAJI: J6.903E
ATOM        17
            1   C1b C    19.3900  -15.7500
            2   C1c C    19.3900  -17.1500
            3   C5a C    20.6024  -17.8500
            4   N1c N    21.8149  -17.1500
            5   C1a C    20.6024  -15.0500
            6   C1a C    23.0460  -17.8610
            7   C1a C    21.8150  -15.7502
            8   N1c N    18.1776  -17.8500
            9   C5a C    16.9821  -17.1596
            10  C1b C    18.1775  -19.2498
            11  C1b C    16.9819  -19.9402
            12  C1a C    15.7948  -19.2547
            13  C2b C    15.7947  -17.8451
            14  C2b C    14.6035  -17.1571
            15  O5a O    16.9820  -15.7503
            16  C1a C    13.4140  -17.8438
            17  O5a O    20.6024  -19.2498
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     4   6 1
            6     4   7 1
            7     2   8 1
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12    9  13 1
            13   13  14 2
            14    9  15 2
            15   14  16 1
            16    3  17 2
///
ENTRY       D07755                      Drug
NAME        Crotetamide (INN);
            Crothethamide
FORMULA     C12H22N2O2
EXACT_MASS  226.1681
MOL_WEIGHT  226.3153
EFFICACY    Analgesic
COMMENT     Component of Micoren (TN)
DBLINKS     CAS: 6168-76-9
            PubChem: 51092047
            LigandBox: D07755
            NIKKAJI: J8.352F
ATOM        16
            1   C1b C    25.2700  -16.1700
            2   C1c C    25.2700  -17.5700
            3   C5a C    26.5300  -18.2700
            4   N1c N    27.7200  -17.5700
            5   C1a C    26.5300  -15.4700
            6   C1a C    28.9800  -18.3400
            7   C1a C    27.7200  -16.1700
            8   N1c N    24.0800  -18.2700
            9   C5a C    22.8900  -17.5700
            10  C1b C    24.0800  -19.6700
            11  C2b C    21.7000  -18.2700
            12  C2b C    20.5100  -17.5700
            13  O5a O    22.8900  -16.1700
            14  C1a C    19.3200  -18.2700
            15  O5a O    26.5300  -19.6700
            16  C1a C    22.8676  -20.3700
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     4   6 1
            6     4   7 1
            7     2   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 2
            12    9  13 2
            13   12  14 1
            14    3  15 2
            15   10  16 1
///
ENTRY       D07756                      Drug
NAME        Cyamemazine tartrate;
            Tercian (TN)
FORMULA     C19H21N3S. C4H6O6
EXACT_MASS  473.1621
MOL_WEIGHT  473.542
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AA06
            Chemical structure group: DG00872
EFFICACY    Antipsychotic, Neuroleptic
COMMENT     Phenothiazine derivative
TARGET      HTR2C [HSA:3358] [KO:K04157]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 93841-82-8
            PubChem: 51092048
            LigandBox: D07756
            NIKKAJI: J322.061C
ATOM        33
            1   C8x C    17.5000  -20.4400
            2   C8x C    17.5000  -21.9100
            3   C8x C    18.6900  -22.6100
            4   C8y C    19.9500  -21.9100
            5   C8y C    19.9500  -20.4400
            6   C8x C    18.6900  -19.7400
            7   S2x S    21.1400  -22.6100
            8   C8y C    22.4000  -21.9100
            9   C8y C    22.4000  -20.4400
            10  N4y N    21.1400  -19.7400
            11  C8x C    23.6600  -22.6100
            12  C8x C    24.8500  -21.9100
            13  C8y C    24.8500  -20.4400
            14  C8x C    23.6600  -19.7400
            15  C3b C    26.1100  -19.7400
            16  N3a N    27.2300  -19.1100
            17  C1b C    21.1400  -18.3400
            18  C1c C    22.4000  -17.6400
            19  C1a C    23.6600  -18.3400
            20  C1b C    22.4000  -16.2400
            21  N1c N    23.6600  -15.5400
            22  C1a C    24.8500  -16.2400
            23  C1a C    23.6600  -14.1400
            24  C6a C    33.9500  -20.7900
            25  C1c C    32.7600  -20.0900
            26  C1c C    31.5700  -20.7900
            27  C6a C    30.3100  -20.0900
            28  O6a O    29.1200  -20.7900
            29  O6a O    35.2100  -20.0900
            30  O6a O    33.9500  -22.2600
            31  O1a O    32.7600  -18.6900
            32  O1a O    31.5700  -22.2600
            33  O6a O    30.3100  -18.6900
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   13  15 1
            18   15  16 3
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   24  29 1
            31   24  30 2
            32   25  31 1 #Up
            33   26  32 1 #Up
            34   27  33 2
///
ENTRY       D07757                      Drug
NAME        Cyclobarbital calcium (BAN);
            Phanodorn calcium (TN)
FORMULA     (C12H16N2O3)2. Ca
EXACT_MASS  512.1948
MOL_WEIGHT  512.6121
CLASS       Neuropsychiatric agent
             DG01837  Barbiturate sedative-hypnotics
REMARK      ATC code: N05CA10
            Chemical structure group: DG00918
EFFICACY    Sedative-hypnotic
COMMENT     Barbiturates
INTERACTION  
DBLINKS     CAS: 143-76-0
            PubChem: 51092049
            LigandBox: D07757
            NIKKAJI: J252.971H
ATOM        35
            1   C1x C    27.0200  -17.9900
            2   C1x C    27.0200  -16.5900
            3   C1x C    25.7600  -15.8900
            4   C1x C    24.5700  -16.5900
            5   C2y C    24.5700  -17.9900
            6   C2x C    25.7600  -18.6900
            7   C1z C    23.4500  -18.6900
            8   C5x C    22.1900  -18.0600
            9   N1x N    21.0000  -18.7600
            10  C5x C    21.0000  -20.1600
            11  N1x N    22.2600  -20.8600
            12  C5x C    23.4500  -20.0900
            13  O5x O    19.8100  -20.8600
            14  O5x O    22.2600  -16.6600
            15  C1b C    24.6400  -19.3900
            16  C1a C    25.9700  -19.3200
            17  O5x O    24.6400  -20.7200
            18  Z   Ca   31.2900  -19.1100
            19  C1x C    27.0200  -17.9900
            20  C2x C    25.7600  -18.6900
            21  C2y C    24.5700  -17.9900
            22  C1x C    24.5700  -16.5900
            23  C1x C    25.7600  -15.8900
            24  C1x C    27.0200  -16.5900
            25  C1z C    23.4500  -18.6900
            26  C5x C    22.1900  -18.0600
            27  N1x N    21.0000  -18.7600
            28  C5x C    21.0000  -20.1600
            29  N1x N    22.2600  -20.8600
            30  C5x C    23.4500  -20.0900
            31  O5x O    24.6400  -20.7200
            32  O5x O    19.8100  -20.8600
            33  O5x O    22.2600  -16.6600
            34  C1b C    24.6400  -19.3900
            35  C1a C    25.9700  -19.3200
BOND        36
            1     3   4 1
            2     4   5 1
            3     5   6 2
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12   7 1
            10    6   1 1
            11    5   7 1
            12    1   2 1
            13   10  13 2
            14    2   3 1
            15    8  14 2
            16    7  15 1
            17   15  16 1
            18   12  17 2
            19   23  22 1
            20   22  21 1
            21   21  20 2
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   28  29 1
            26   29  30 1
            27   30  25 1
            28   20  19 1
            29   21  25 1
            30   19  24 1
            31   28  32 2
            32   24  23 1
            33   26  33 2
            34   25  34 1
            35   34  35 1
            36   30  31 2
BRACKET     1    18.3400  -22.4700   18.3400  -14.7000
            1    28.2800  -14.7000   28.2800  -22.4700
            1  2
  ORIGINAL  1    1   6   5   4   3   2   7   8   9  10  11  12  17  13  14  15
            1   16
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34
            1   35
///
ENTRY       D07758                      Drug
NAME        Cyclobenzaprine (INN)
FORMULA     C20H21N
EXACT_MASS  275.1674
MOL_WEIGHT  275.3874
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Same as: C06931
            ATC code: M03BX08
            Chemical structure group: DG00775
            Product (DG00775): D00772<US>
EFFICACY    Antispasmodic, Muscle relaxant
COMMENT     Tricyclic
INTERACTION  
DBLINKS     CAS: 303-53-7
            PubChem: 51092050
            ChEBI: 3996
            LigandBox: D07758
            NIKKAJI: J5.490I
ATOM        21
            1   C2x C    23.0300  -21.2100
            2   C8y C    22.1900  -20.0900
            3   C8y C    22.4700  -18.6900
            4   C2y C    23.7300  -18.1300
            5   C2x C    24.4300  -21.2100
            6   C8y C    24.9900  -18.7600
            7   C8y C    25.3400  -20.1600
            8   C8x C    21.4900  -17.7100
            9   C8x C    20.1600  -18.1300
            10  C8x C    19.8100  -19.4600
            11  C8x C    20.7900  -20.4400
            12  C8x C    26.6700  -20.5800
            13  C8x C    27.7200  -19.6000
            14  C8x C    27.3700  -18.2700
            15  C8x C    26.0400  -17.8500
            16  C2b C    23.7300  -16.7300
            17  C1b C    24.9200  -16.1000
            18  C1b C    26.1100  -16.8000
            19  N1c N    27.3700  -16.1000
            20  C1a C    28.5600  -16.8000
            21  C1a C    27.3700  -14.7000
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D07759                      Drug
NAME        Cyclopentolate (INN);
            Bell Pentolate (TN)
FORMULA     C17H25NO3
EXACT_MASS  291.1834
MOL_WEIGHT  291.3853
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C06932
            ATC code: S01FA04
            Chemical structure group: DG01141
            Product (DG01141): D01002<JP/US>
EFFICACY    Mydriatic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 512-15-2
            PubChem: 51092051
            ChEBI: 4024
            LigandBox: D07759
            NIKKAJI: J6.274J
ATOM        21
            1   C8x C    29.6100  -19.0400
            2   C8x C    29.6100  -20.4400
            3   C8x C    28.3500  -21.1400
            4   C8x C    27.1600  -20.4400
            5   C8y C    27.1600  -19.0400
            6   C8x C    28.3500  -18.3400
            7   C1c C    25.9000  -18.3400
            8   C7a C    24.7100  -19.0400
            9   C1z C    25.9000  -16.9400
            10  C1x C    24.7800  -16.1000
            11  C1x C    25.2000  -14.7700
            12  C1x C    26.6000  -14.7700
            13  C1x C    27.0200  -16.1000
            14  O7a O    23.5200  -18.3400
            15  C1b C    22.3300  -19.0400
            16  O6a O    24.7100  -20.4400
            17  C1b C    21.1400  -18.3400
            18  N1c N    19.9500  -19.0400
            19  C1a C    18.6900  -18.3400
            20  O1a O    27.3000  -16.9400
            21  C1a C    19.8800  -20.4400
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    8  14 1
            16   14  15 1
            17    8  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21    9  20 1
            22   18  21 1
///
ENTRY       D07760                      Drug
NAME        Cyclophosphamide (INN);
            Cyclophosphamide (TN);
            Cytoxan (TN)
FORMULA     C7H15Cl2N2O2P
EXACT_MASS  260.0248
MOL_WEIGHT  261.086
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07888
            ATC code: L01AA01
            Chemical structure group: DG00675
            Product (DG00675): D00287<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Active form of prodrug: 4-Hydroxycyclophosphamide [CPD:C07643]
TARGET      DNA
METABOLISM  Enzyme: CYP2B6 [HSA:1555]; CYP2A6 [HSA:1548], CYP2C8 [HSA:1558], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 50-18-0
            PubChem: 51092052
            ChEBI: 4027
            LigandBox: D07760
            NIKKAJI: J2.793F
ATOM        14
            1   P1a P    23.6600  -17.8500
            2   N1c N    23.6600  -16.3800
            3   N1x N    24.7800  -18.4800
            4   O2x O    22.5400  -18.4800
            5   O3b O    22.4000  -17.1500
            6   C1b C    22.4000  -15.6800
            7   C1b C    24.9200  -15.6100
            8   C1x C    24.7800  -19.8100
            9   C1x C    22.5400  -19.8100
            10  C1b C    21.1400  -16.5200
            11  C1b C    26.1800  -16.2400
            12  C1x C    23.6600  -20.4400
            13  X   Cl   19.8100  -15.8200
            14  X   Cl   27.4400  -15.4700
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14    9  12 1
///
ENTRY       D07761                      Drug
NAME        Cyfluthrin (BAN);
            Cylence (TN)
FORMULA     C22H18Cl2FNO3
EXACT_MASS  433.0648
MOL_WEIGHT  434.2876
REMARK      Same as: C10982
            ATC code: P03BA01
EFFICACY    Insecticide (veterinary)
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 68359-37-5
            PubChem: 51092053
            ChEBI: 4034
            LigandBox: D07761
            NIKKAJI: J18.756I
ATOM        29
            1   C1y C    21.3946  -19.0155
            2   C1y C    22.7928  -19.0155
            3   C1z C    22.0238  -17.8270
            4   C1a C    22.7229  -16.5687
            5   C1a C    21.0451  -16.7784
            6   X   Cl   17.7594  -18.3164
            7   C2c C    18.9479  -19.0155
            8   C2b C    20.1363  -18.3164
            9   X   Cl   18.9479  -20.4136
            10  C8y C    32.4401  -19.0155
            11  C8x C    33.6285  -18.3164
            12  C8x C    34.8868  -19.0155
            13  C8x C    34.8868  -20.4136
            14  C8x C    33.6285  -21.1127
            15  C8x C    32.4401  -20.4136
            16  C8y C    27.6164  -19.0155
            17  C8x C    28.8049  -18.3164
            18  C8y C    29.9933  -19.0155
            19  C8y C    29.9933  -20.4136
            20  C8x C    28.8049  -21.1127
            21  C8x C    27.6164  -20.4136
            22  C7a C    23.9812  -18.3164
            23  O7a O    25.1697  -19.0155
            24  C1c C    26.3581  -18.3164
            25  O2a O    31.2516  -18.3164
            26  O6a O    23.9812  -16.9182
            27  C3b C    26.3581  -16.9182
            28  N3a N    26.3581  -15.5201
            29  X   F    31.2516  -21.1127
BOND        31
            1    14  15 2
            2    15  10 1
            3     7   8 2
            4     8   1 1
            5     3   4 1
            6     7   9 1
            7     1   2 1
            8     3   5 1
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    1   3 1
            16    2  22 1
            17    3   2 1
            18   22  23 1
            19    6   7 1
            20   23  24 1
            21   24  16 1
            22   10  25 1
            23   18  25 1
            24   10  11 2
            25   22  26 2
            26   11  12 1
            27   24  27 1
            28   12  13 2
            29   27  28 3
            30   13  14 1
            31   19  29 1
///
ENTRY       D07762                      Drug
NAME        Cyhalothrin (BAN);
            Coopertix [veterinary] (TN)
FORMULA     C23H19ClF3NO3
EXACT_MASS  449.1006
MOL_WEIGHT  449.8501
REMARK      Same as: C10983
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 68085-85-8
            PubChem: 51092054
            ChEBI: 4035
            LigandBox: D07762
            NIKKAJI: J18.747J
ATOM        31
            1   C1y C    14.2597  -16.8509
            2   C1y C    15.6583  -16.8509
            3   C1z C    14.9590  -15.5922
            4   C1a C    15.6583  -14.4034
            5   C1a C    14.0500  -14.4732
            6   C2b C    13.0709  -16.1516
            7   C2c C    11.8821  -16.8509
            8   C1d C    10.6234  -16.1516
            9   X   Cl   11.8821  -18.2495
            10  X   F     9.4346  -16.8509
            11  X   F    10.6234  -14.7531
            12  X   F     9.4346  -15.4523
            13  C8y C    25.3084  -16.8509
            14  C8x C    25.3084  -18.2495
            15  C8x C    26.5671  -18.9488
            16  C8x C    27.7558  -18.2495
            17  C8x C    27.7558  -16.8509
            18  C8x C    26.5671  -16.1516
            19  C8y C    20.4833  -16.8509
            20  C8x C    20.4833  -18.2495
            21  C8x C    21.7420  -18.9488
            22  C8x C    22.9308  -18.2495
            23  C8y C    22.9308  -16.8509
            24  C8x C    21.7420  -16.1516
            25  O2a O    24.1196  -16.1516
            26  C1c C    19.2945  -16.1516
            27  O7a O    18.1057  -16.8509
            28  C7a C    16.9170  -16.1516
            29  O6a O    16.9170  -14.8231
            30  C3b C    19.2945  -14.7531
            31  N3a N    19.2945  -13.3545
BOND        33
            1    13  14 2
            2    14  15 1
            3    15  16 2
            4    16  17 1
            5    17  18 2
            6    18  13 1
            7     7   9 1
            8     1   2 1
            9     8  10 1
            10    3   5 1
            11    8  11 1
            12    1   3 1
            13   19  20 2
            14   20  21 1
            15   21  22 2
            16   22  23 1
            17   23  24 2
            18   24  19 1
            19    8  12 1
            20   23  25 1
            21   25  13 1
            22    1   6 1
            23   19  26 1
            24    3   2 1
            25   26  27 1
            26    6   7 2
            27   27  28 1
            28   28   2 1
            29   28  29 2
            30    7   8 1
            31   26  30 1
            32    3   4 1
            33   30  31 3
///
ENTRY       D07763                      Drug
NAME        Cypermethrin (BAN);
            Zetagard (TN)
FORMULA     C22H19Cl2NO3
EXACT_MASS  415.0742
MOL_WEIGHT  416.2972
REMARK      Same as: C10984
            ATC code: P03BA02
EFFICACY    Insecticide, Pediculicide, Sodium channel modulator
COMMENT     Pyrethroid (pyrethrin derivative), Type II
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 52315-07-8
            PubChem: 51092055
            ChEBI: 4042
            LigandBox: D07763
            NIKKAJI: J9.674A
ATOM        28
            1   C1y C    10.2900  -19.5300
            2   C1y C    11.6900  -19.5300
            3   C1z C    10.9900  -18.2700
            4   C8y C    21.2100  -19.5300
            5   C8x C    21.2100  -21.0000
            6   C8x C    22.4000  -21.6300
            7   C8x C    23.5900  -21.0000
            8   C8x C    23.5900  -19.6000
            9   C8x C    22.4000  -18.8300
            10  C8y C    16.4500  -19.6000
            11  C8x C    16.4500  -21.0000
            12  C8x C    17.6400  -21.6300
            13  C8x C    18.8300  -21.0000
            14  C8y C    18.8300  -19.6000
            15  C8x C    17.6400  -18.8300
            16  O2a O    20.0200  -18.8300
            17  C1c C    15.2600  -18.8300
            18  O7a O    14.0700  -19.5300
            19  C7a C    12.8800  -18.8300
            20  O6a O    12.8800  -17.4300
            21  C3b C    15.2600  -17.4300
            22  N3a N    15.2600  -15.9600
            23  C1a C    11.6900  -17.0800
            24  C1a C    10.2900  -17.0800
            25  C2b C     9.1000  -18.8300
            26  C2c C     7.9100  -19.5300
            27  X   Cl    6.7200  -18.8300
            28  X   Cl    7.9100  -20.9300
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   3 1
            4     7   8 1
            5     8   9 2
            6     9   4 1
            7    10  11 2
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  10 1
            13   14  16 1
            14   16   4 1
            15   10  17 1
            16   17  18 1
            17   18  19 1
            18    4   5 2
            19   19  20 2
            20    5   6 1
            21   17  21 1
            22    6   7 2
            23   21  22 3
            24   19   2 1
            25    3  23 1
            26    3  24 1
            27   25   1 1
            28   25  26 2
            29   26  27 1
            30   26  28 1
///
ENTRY       D07764                      Drug
NAME        Cyprodenate (INN);
            Actebral (TN)
FORMULA     C13H25NO2
EXACT_MASS  227.1885
MOL_WEIGHT  227.3431
EFFICACY    Psychostimulant
DBLINKS     CAS: 15585-86-1
            PubChem: 51092056
            LigandBox: D07764
            NIKKAJI: J8.569C
ATOM        16
            1   C1x C    17.2200  -19.2500
            2   C1x C    17.2200  -20.6500
            3   C1x C    18.4324  -21.3500
            4   C1x C    19.6449  -20.6500
            5   C1y C    19.6449  -19.2500
            6   C1x C    18.4324  -18.5500
            7   C1b C    20.8824  -18.5500
            8   C1b C    22.0949  -19.2500
            9   C7a C    23.3073  -18.5500
            10  O7a O    24.5197  -19.2500
            11  C1b C    25.7322  -18.5500
            12  C1b C    26.9446  -19.2500
            13  N1c N    28.1570  -18.5500
            14  C1a C    29.3695  -19.2500
            15  O6a O    23.3073  -17.1500
            16  C1a C    28.1570  -17.1501
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  15 2
            16   13  16 1
///
ENTRY       D07765                      Drug
NAME        Cyproheptadine (INN);
            Ciprovit (TN)
FORMULA     C21H21N
EXACT_MASS  287.1674
MOL_WEIGHT  287.3981
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06935
            ATC code: R06AX02
            Chemical structure group: DG01109
            Product (DG01109): D02234<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 129-03-3
            PubChem: 51092057
            ChEBI: 4046
            PDB-CCD: C7H
            LigandBox: D07765
            NIKKAJI: J5.419D
ATOM        22
            1   C2x C    23.4500  -22.2600
            2   C8y C    22.6100  -21.1400
            3   C8y C    22.8900  -19.7400
            4   C2y C    24.1500  -19.1800
            5   C2x C    24.8500  -22.2600
            6   C8y C    25.4100  -19.8100
            7   C8y C    25.7600  -21.2100
            8   C8x C    21.8400  -18.7600
            9   C8x C    20.5100  -19.1800
            10  C8x C    20.1600  -20.5100
            11  C8x C    21.1400  -21.4900
            12  C8x C    27.0900  -21.6300
            13  C8x C    28.1400  -20.6500
            14  C8x C    27.7900  -19.3200
            15  C8x C    26.4600  -18.9000
            16  C2y C    24.1500  -17.7800
            17  C1x C    25.3400  -17.0800
            18  C1x C    25.3400  -15.6800
            19  N1y N    24.1500  -14.9800
            20  C1x C    22.9600  -15.6800
            21  C1x C    22.9600  -17.0800
            22  C1a C    24.1500  -13.5800
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       D07766                      Drug
NAME        Cyproterone (INN);
            Ciproterona Servycal (TN)
FORMULA     C22H27ClO3
EXACT_MASS  374.1649
MOL_WEIGHT  374.901
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
REMARK      ATC code: G03HA01
            Chemical structure group: DG00475
EFFICACY    Androgen receptor antagonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 2098-66-0
            PubChem: 51092058
            LigandBox: D07766
            NIKKAJI: J34.128B
ATOM        26
            1   C1y C    19.4600  -18.6200
            2   C5x C    19.4600  -19.9500
            3   C2x C    20.6500  -20.6500
            4   C2y C    21.8400  -19.9500
            5   C1z C    21.8400  -18.6200
            6   C1y C    20.6500  -17.9200
            7   C2y C    23.0300  -20.6500
            8   C2x C    24.2200  -19.9500
            9   C1y C    24.2200  -18.6200
            10  C1y C    23.0300  -17.9200
            11  C1y C    25.4100  -17.9200
            12  C1z C    25.4100  -16.5900
            13  C1x C    24.2200  -15.8900
            14  C1x C    23.0300  -16.5900
            15  C1x C    27.7200  -17.9200
            16  C1x C    27.7200  -16.5900
            17  C1z C    26.6000  -15.8900
            18  X   Cl   23.0300  -22.0500
            19  O5x O    18.2700  -20.6500
            20  C1a C    21.8400  -16.9400
            21  C1a C    25.4100  -15.1900
            22  C5a C    26.6000  -14.5600
            23  C1x C    19.4600  -17.2200
            24  O1a O    27.7200  -15.1900
            25  O5a O    27.7200  -13.8600
            26  C1a C    25.4100  -13.8600
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1
            22    2  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    1  23 1 #Down
            27    6  23 1 #Down
            28   17  24 1 #Down
            29   22  25 2
            30   22  26 1
///
ENTRY       D07767                      Drug
NAME        Cyromazine (USP/INN);
            Neporex (TN)
FORMULA     C6H10N6
EXACT_MASS  166.0967
MOL_WEIGHT  166.1838
REMARK      Same as: C14147
EFFICACY    Antiparasitic, Insecticide (veterinary)
COMMENT     veterinary medicine
            molting inhibitor
DBLINKS     CAS: 66215-27-8
            PubChem: 51092059
            ChEBI: 30260
            PDB-CCD: AX3
            LigandBox: D07767
            NIKKAJI: J18.757G
ATOM        12
            1   N5x N    21.7000  -17.5700
            2   C8y C    21.7000  -18.9700
            3   N5x N    22.8900  -19.6700
            4   C8y C    24.0800  -18.9700
            5   N5x N    24.0800  -17.5700
            6   C8y C    22.8900  -16.8700
            7   N1a N    22.8900  -15.4700
            8   N1a N    20.4400  -19.6700
            9   N1b N    25.3400  -19.6700
            10  C1y C    26.7400  -19.6700
            11  C1x C    27.9300  -18.9700
            12  C1x C    27.9300  -20.3700
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  12 1
///
ENTRY       D07768                      Drug
NAME        Cythioate (BAN);
            Proban (TN)
FORMULA     C8H12NO5PS2
EXACT_MASS  296.9894
MOL_WEIGHT  297.2883
EFFICACY    Insecticide (veterinary)
COMMENT     Organophosphorus insecticide
DBLINKS     CAS: 115-93-5
            PubChem: 51092060
            LigandBox: D07768
            NIKKAJI: J32.916I
ATOM        17
            1   C8x C    21.7683  -16.8679
            2   C8y C    21.7683  -18.2677
            3   C8x C    22.9805  -18.9676
            4   C8x C    24.1929  -18.2677
            5   C8y C    24.1929  -16.8679
            6   C8x C    22.9805  -16.1680
            7   O2b O    25.4239  -16.1570
            8   P1a P    26.6289  -16.8526
            9   O2b O    27.8412  -17.5525
            10  O2b O    27.3139  -15.6651
            11  S0  S    25.9150  -18.0899
            12  S4a S    20.5560  -18.9676
            13  N1a N    19.3437  -19.6675
            14  O3c O    19.7866  -17.8133
            15  O3c O    21.3391  -20.1427
            16  C1a C    28.6974  -15.6648
            17  C1a C    29.0589  -16.8493
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 2
            12    2  12 1
            13   12  13 1
            14   12  14 2
            15   12  15 2
            16   10  16 1
            17    9  17 1
///
ENTRY       D07769                      Drug
NAME        Cytidine;
            Posilent (TN)
FORMULA     C9H13N3O5
EXACT_MASS  243.0855
MOL_WEIGHT  243.2166
REMARK      Same as: C00475
EFFICACY    Anti-accommondation disturbance
COMMENT     Treatment of muscular, accommodative, and nervous eye disorders
DBLINKS     CAS: 65-46-3
            PubChem: 51092061
            ChEBI: 17562
            PDB-CCD: CTN
            LigandBox: D07769
            NIKKAJI: J4.837B
ATOM        17
            1   C1y C    18.4817  -16.0838
            2   N4y N    19.8115  -15.6624
            3   O2x O    17.3584  -15.2412
            4   C1y C    18.0605  -17.3477
            5   C8y C    20.9679  -16.3420
            6   C8x C    19.7984  -14.2992
            7   C1y C    16.2350  -16.0838
            8   C1y C    16.6562  -17.3477
            9   O1a O    18.4817  -18.7519
            10  N5x N    22.2636  -15.6968
            11  O5x O    20.9961  -17.7738
            12  C8x C    21.0790  -13.5854
            13  C1b C    14.9009  -15.6625
            14  O1a O    16.2350  -18.7519
            15  C8y C    22.2506  -14.3335
            16  O1a O    13.8477  -16.5752
            17  N1a N    23.4626  -13.6348
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17    7   8 1
            18   12  15 1
///
ENTRY       D07770                      Drug
NAME        Cytisinicline (USAN);
            Cytisine;
            Tabex (TN)
FORMULA     C11H14N2O
EXACT_MASS  190.1106
MOL_WEIGHT  190.2417
SOURCE      Laburnum anagyroides [TAX:49828]
REMARK      Same as: C10763
            ATC code: N07BA04
EFFICACY    Smoking cessation adjunct
COMMENT     Alkaloid
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
DBLINKS     CAS: 485-35-8
            PubChem: 96024468
            ChEBI: 4055
            LigandBox: D07770
            NIKKAJI: J9.571K
ATOM        14
            1   C8x C    21.1400  -16.8700
            2   C8x C    21.1400  -18.2700
            3   C8y C    22.4000  -18.9700
            4   C8x C    22.4000  -16.1700
            5   C8y C    23.5900  -16.8700
            6   N4y N    23.5900  -18.2700
            7   C1x C    24.7800  -18.9700
            8   C1y C    25.9700  -18.2700
            9   C1x C    26.0400  -16.8700
            10  C1y C    24.7800  -16.1700
            11  C1x C    26.0400  -15.4700
            12  N1x N    27.2300  -16.1000
            13  C1x C    27.2300  -17.5700
            14  O5x O    22.3300  -20.3700
BOND        16
            1     5   4 2
            2     4   1 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1 #Down
            7    10   9 1 #Down
            8    10   5 1
            9    10  11 1
            10    8  13 1
            11   11  12 1
            12    1   2 2
            13    2   3 1
            14   12  13 1
            15    3   6 1
            16    3  14 2
///
ENTRY       D07771                      Drug
NAME        Colestipol (INN)
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01945  Bile acid sequestrant
REMARK      ATC code: C10AC02
            Chemical structure group: DG00359
            Product (DG00359): D02113<US>
EFFICACY    Antihyperlipidemic, Bile acid sequestrant
COMMENT     See C06925
TARGET      Bile acid [CPD:C01558]
DBLINKS     CAS: 50925-79-6
            PubChem: 96024469
///
ENTRY       D07772                      Drug
NAME        Dacarbazine citrate
FORMULA     C6H8O7. C6H10N6O
EXACT_MASS  374.1186
MOL_WEIGHT  374.3067
CLASS       Antineoplastic
             DG01677  Alkylating agent
REMARK      ATC code: L01AX04
            Chemical structure group: DG00680
            Product (DG00680): D00288<JP/US>
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
            RNA
INTERACTION  
DBLINKS     CAS: 64038-56-8
            PubChem: 96024470
            LigandBox: D07772
ATOM        26
            1   C8y C    21.0732   -6.8628
            2   C8y C    21.0732   -8.2631
            3   N5x N    22.4034   -8.6831
            4   C8x C    23.2435   -7.5630
            5   N4x N    22.4034   -6.4428
            6   N2b N    19.8830   -6.1627
            7   N2b N    18.6228   -6.8628
            8   N1a N    18.6228   -8.2631
            9   C5a C    19.8830   -8.9632
            10  O5a O    19.8830  -10.3634
            11  N1c N    17.4326   -6.1627
            12  C1a C    16.2424   -6.8628
            13  C1a C    17.4326   -4.7625
            14  C1d C    29.8200   -7.0000
            15  C1b C    28.6300   -7.7000
            16  C1b C    31.0100   -7.7000
            17  C6a C    30.5200   -5.8100
            18  O1a O    29.1200   -5.8100
            19  C6a C    27.4400   -7.0700
            20  C6a C    31.0100   -9.1000
            21  O6a O    29.8200   -4.6200
            22  O6a O    31.9200   -5.8100
            23  O6a O    26.1800   -7.7700
            24  O6a O    27.4400   -5.6700
            25  O6a O    32.2700   -9.8000
            26  O6a O    29.8200   -9.8000
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     8   9 1
            9     2   9 1
            10    9  10 2
            11    7  11 1
            12   11  12 1
            13   11  13 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
///
ENTRY       D07773                      Drug
NAME        Dacisteine (INN);
            Mucothiol (TN)
FORMULA     C7H11NO4S
EXACT_MASS  205.0409
MOL_WEIGHT  205.2315
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 18725-37-6
            PubChem: 96024471
            LigandBox: D07773
            NIKKAJI: J222.285J
ATOM        13
            1   C1a C    22.2600  -15.4700
            2   C5a C    21.0700  -14.7700
            3   S2a S    19.8100  -15.4700
            4   C1b C    18.6200  -14.7700
            5   C1c C    17.4300  -15.4700
            6   C6a C    16.1700  -14.7700
            7   O6a O    14.9800  -15.4700
            8   N1b N    17.4300  -16.8700
            9   O6a O    16.1700  -13.3700
            10  O5a O    21.0700  -13.3700
            11  C5a C    18.6200  -17.5700
            12  C1a C    19.8100  -16.8700
            13  O5a O    18.6200  -18.9700
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     5   8 1 #Down
            8     6   9 2
            9     2  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       D07774                      Drug
NAME        Danofloxacin (INN);
            A180 (TN);
            Advocin (TN)
FORMULA     C19H20FN3O3
EXACT_MASS  357.1489
MOL_WEIGHT  357.3788
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01227
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
            veterinary medicine
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 112398-08-0
            PubChem: 96024472
            ChEBI: 183837
            LigandBox: D07774
ATOM        26
            1   C8y C    24.9900  -17.7100
            2   N4y N    26.1800  -18.4100
            3   C8y C    24.9900  -16.3800
            4   C8x C    23.8700  -18.4100
            5   C1y C    26.1800  -19.7400
            6   C8x C    27.2300  -17.7100
            7   C8y C    26.1100  -15.6800
            8   C8x C    23.8000  -15.6800
            9   C8y C    22.6800  -17.7100
            10  C1x C    26.8800  -20.9300
            11  C1x C    25.4800  -20.9300
            12  C8y C    27.2300  -16.3800
            13  O5x O    26.1100  -14.3500
            14  C8y C    22.6800  -16.3800
            15  C6a C    28.4900  -15.6800
            16  X   F    21.4200  -15.6800
            17  O6a O    29.6100  -16.3800
            18  O6a O    28.4900  -14.3500
            19  N1y N    21.4200  -18.4800
            20  C1y C    19.9500  -18.2000
            21  C1x C    20.5800  -17.2200
            22  C1x C    18.6900  -18.9000
            23  C1y C    20.5800  -19.3200
            24  N1y N    19.3200  -20.2300
            25  C1x C    22.1200  -19.7400
            26  C1a C    18.9000  -21.5600
BOND        30
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20    2   5 1
            21    2   6 1
            22   20  21 1
            23   20  22 1
            24   20  19 1
            25   21  23 1
            26   22  24 1
            27   19  25 1
            28   23  24 1
            29   23  25 1
            30   24  26 1
///
ENTRY       D07775                      Drug
NAME        Dapiprazole (INN)
FORMULA     C19H27N5
EXACT_MASS  325.2266
MOL_WEIGHT  325.4512
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EX02
            Chemical structure group: DG01140
            Product (DG01140): D03648<US>
EFFICACY    Antiglaucoma, Neuroleptic, alpha-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
DBLINKS     CAS: 72822-12-9
            PubChem: 96024473
            ChEBI: 51066
            LigandBox: D07775
            NIKKAJI: J111.116G
ATOM        24
            1   C1x C    13.7900  -24.4300
            2   C1x C    13.7900  -25.8300
            3   C1x C    15.0024  -26.5300
            4   C8y C    16.2149  -25.8300
            5   N4y N    16.2149  -24.4300
            6   C1x C    15.0024  -23.7300
            7   N5x N    17.5464  -26.2626
            8   N5x N    18.3693  -25.1300
            9   C8y C    17.5464  -23.9974
            10  C1b C    17.9775  -22.6706
            11  C1b C    19.3569  -22.3774
            12  N1y N    20.3195  -23.4469
            13  C1x C    19.8840  -24.7868
            14  C1x C    20.8207  -25.8273
            15  N1y N    22.1901  -25.5364
            16  C1x C    22.6256  -24.1965
            17  C1x C    21.6889  -23.1560
            18  C8y C    23.1335  -26.5843
            19  C8x C    22.4035  -27.8144
            20  C8x C    23.0834  -29.0382
            21  C8x C    24.4832  -29.0613
            22  C8x C    25.2159  -27.8391
            23  C8y C    24.5360  -26.6153
            24  C1a C    25.2746  -25.3902
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1
///
ENTRY       D07776                      Drug
NAME        Daunorubicin (INN);
            DM;
            DaunoXome (TN)
FORMULA     C27H29NO10
EXACT_MASS  527.1791
MOL_WEIGHT  527.5199
SOURCE      Streptomyces peucetius [TAX:1950], Streptomyces coeruleorubidus [TAX:116188]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Same as: C01907
            ATC code: L01DB02
            Chemical structure group: DG00697
            Product (DG00697): D01264<JP/US>
            Product (mixture): D11390<US>
EFFICACY    Antibiotic, Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 20830-81-3
            PubChem: 96024474
            ChEBI: 41977
            PDB-CCD: DM1
            LigandBox: D07776
            NIKKAJI: J3.149F
ATOM        38
            1   C8y C    24.1500  -14.0000
            2   C8y C    24.1500  -15.4000
            3   C8y C    22.9600  -13.3000
            4   C1x C    25.3400  -13.3000
            5   C1y C    25.4100  -16.1000
            6   C8y C    22.9600  -16.1000
            7   C8y C    21.7700  -14.0000
            8   O1a O    22.9600  -11.9700
            9   C1z C    26.6700  -13.9300
            10  C1x C    26.6700  -15.4000
            11  O2a O    25.4800  -17.8500
            12  C8y C    21.7700  -15.4000
            13  O1a O    22.9600  -17.4300
            14  C5x C    20.5800  -13.3700
            15  C1y C    27.1600  -18.7600
            16  C5x C    20.5800  -16.1000
            17  C8y C    19.3900  -14.0700
            18  O5x O    20.5800  -11.9700
            19  C1x C    27.1600  -20.1600
            20  O2x O    28.3500  -18.1300
            21  C8y C    19.3900  -15.4000
            22  O5x O    20.5800  -17.4300
            23  C8x C    18.2000  -13.3700
            24  C1y C    28.3500  -20.7900
            25  C1y C    29.4700  -18.7600
            26  C8y C    18.2000  -16.1000
            27  C8x C    17.0100  -14.0700
            28  C1y C    29.4700  -20.1600
            29  N1a N    28.3500  -22.1900
            30  C1a C    30.7300  -18.1300
            31  C8x C    17.0100  -15.4000
            32  O2a O    18.2000  -17.4300
            33  O1a O    30.7300  -20.7900
            34  C1a C    17.0100  -18.1300
            35  C5a C    27.8600  -13.2300
            36  C1a C    29.1200  -13.8600
            37  O5a O    27.8600  -11.7600
            38  O1a O    27.9300  -14.6300
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14   15  11 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   32  34 1
            34    7  12 2
            35    9  10 1
            36   17  21 1
            37   25  28 1
            38   27  31 2
            39    9  35 1 #Up
            40   35  36 1
            41   35  37 2
            42    9  38 1 #Down
///
ENTRY       D07777                      Drug
NAME        Deanol (BAN);
            Dimethylaminoethanol
FORMULA     C4H11NO
EXACT_MASS  89.0841
MOL_WEIGHT  89.1362
REMARK      ATC code: N06BX04
            Chemical structure group: DG00977
EFFICACY    Nootropic
DBLINKS     CAS: 108-01-0
            PubChem: 96024475
            LigandBox: D07777
            NIKKAJI: J5.068G
ATOM        6
            1   C1a C    18.9000  -17.9900
            2   N1c N    20.1124  -18.6900
            3   C1b C    21.3249  -17.9900
            4   C1b C    22.5373  -18.6900
            5   O1a O    23.7497  -17.9900
            6   C1a C    20.1124  -20.0898
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
///
ENTRY       D07778                      Drug
NAME        Deanol aceglumate (INN);
            Risatarun (TN)
FORMULA     C7H11NO5. C4H11NO
EXACT_MASS  278.1478
MOL_WEIGHT  278.3022
REMARK      ATC code: N06BX04
            Chemical structure group: DG00977
EFFICACY    Nootropic
DBLINKS     CAS: 3342-61-8
            PubChem: 96024476
            LigandBox: D07778
            NIKKAJI: J220.147J
ATOM        19
            1   C1a C    12.6700  -16.8700
            2   N1c N    13.8600  -17.5700
            3   C1b C    15.1200  -16.8700
            4   C1b C    16.3100  -17.5700
            5   O1a O    17.5000  -16.8700
            6   C1a C    13.8600  -18.9700
            7   O6a O    24.3600  -17.5700
            8   C6a C    25.5724  -18.2700
            9   C1b C    26.7849  -17.5700
            10  C1b C    27.9973  -18.2700
            11  C1c C    29.2097  -17.5700
            12  C6a C    30.4222  -18.2700
            13  O6a O    31.6346  -17.5700
            14  O6a O    25.5724  -19.6698
            15  O6a O    30.4222  -19.6697
            16  N1b N    29.2097  -16.1701
            17  C5a C    30.4222  -15.4701
            18  C1a C    31.6346  -16.1701
            19  O5a O    30.4222  -14.0703
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12    8  14 2
            13   12  15 2
            14   11  16 1 #Down
            15   16  17 1
            16   17  18 1
            17   17  19 2
///
ENTRY       D07779                      Drug
NAME        Deanol acetamidobenzoate;
            Deanol 4-acetamidobenzoate;
            Bimanol (TN)
FORMULA     C9H9NO3. C4H11NO
EXACT_MASS  268.1423
MOL_WEIGHT  268.3089
REMARK      ATC code: N06BX04
            Chemical structure group: DG00977
EFFICACY    Nootropic
DBLINKS     CAS: 3635-74-3
            PubChem: 96024477
            LigandBox: D07779
            NIKKAJI: J220.183F
ATOM        19
            1   C1a C    13.3700  -16.8700
            2   N1c N    14.5600  -17.5700
            3   C1b C    15.8200  -16.8700
            4   C1b C    17.0100  -17.5700
            5   O1a O    18.2000  -16.8700
            6   C1a C    14.5600  -18.9700
            7   C8y C    25.4800  -16.5900
            8   C8x C    25.4800  -17.9900
            9   C8x C    26.6924  -18.6900
            10  C8y C    27.9049  -17.9900
            11  C8x C    27.9049  -16.5900
            12  C8x C    26.6924  -15.8900
            13  C6a C    24.2676  -15.8900
            14  O6a O    23.0721  -16.5804
            15  O6a O    24.2675  -14.4902
            16  N1b N    29.1360  -18.7010
            17  C5a C    30.3412  -18.0053
            18  O5a O    31.5235  -18.6881
            19  C1a C    30.3416  -16.5904
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12    7  13 1
            13   13  14 1
            14   13  15 2
            15   10  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
///
ENTRY       D07780                      Drug
NAME        Deferoxamine hydrochloride (USAN);
            Desferal (TN)
FORMULA     C25H48N6O8. HCl
EXACT_MASS  596.33
MOL_WEIGHT  597.145
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
REMARK      ATC code: V03AC01
            Chemical structure group: DG01159
            Product (DG01159): D01186<JP/US>
EFFICACY    Antidote (iron), Chelating agent
INTERACTION  
DBLINKS     CAS: 1950-39-6
            PubChem: 96024478
            LigandBox: D07780
            NIKKAJI: J220.072D J244.832G
ATOM        40
            1   C5a C    15.1200  -17.7100
            2   C1a C    13.2300  -18.4100
            3   N1c N    16.3800  -18.4100
            4   O5a O    15.1200  -16.3100
            5   C1b C    17.5700  -17.7100
            6   O1b O    16.3800  -19.8100
            7   C1b C    18.7600  -18.4100
            8   C1b C    20.0200  -17.7100
            9   C1b C    21.2100  -18.4100
            10  C1b C    22.4000  -17.7100
            11  N1b N    23.6600  -18.4100
            12  C5a C    24.8500  -17.7100
            13  C1b C    26.0400  -18.4100
            14  O5a O    24.8500  -16.3100
            15  C1b C    27.3000  -17.7100
            16  C5a C    29.0500  -18.4100
            17  N1c N    30.2400  -17.7100
            18  O5a O    29.0500  -19.8100
            19  C1b C    31.5000  -18.4100
            20  O1b O    30.2400  -16.3100
            21  C1b C    32.6900  -17.7100
            22  C1b C    33.9500  -18.4100
            23  N1a N    35.1400  -17.7100
            24  X   Cl   25.1300  -22.1200
            25  C5a C    15.1200  -17.7100
            26  N1c N    16.3800  -18.4100
            27  O5a O    15.1200  -16.3100
            28  C1b C    17.5700  -17.7100
            29  O1b O    16.3800  -19.8100
            30  C1b C    18.7600  -18.4100
            31  C1b C    20.0200  -17.7100
            32  C1b C    21.2100  -18.4100
            33  C1b C    22.4000  -17.7100
            34  N1b N    23.6600  -18.4100
            35  C5a C    24.8500  -17.7100
            36  C1b C    26.0400  -18.4100
            37  O5a O    24.8500  -16.3100
            38  C1b C    27.3000  -17.7100
            39  C1b C    31.5000  -18.4100
            40  C1b C    32.6900  -17.7100
BOND        38
            1    16  17 1
            2    16  18 2
            3    17  20 1
            4    22  23 1
            5     1   2 1
            6     1   3 1
            7     1   4 2
            8     3   5 1
            9     3   6 1
            10    5   7 1
            11    7   8 1
            12    8   9 1
            13    9  10 1
            14   10  11 1
            15   11  12 1
            16   12  13 1
            17   12  14 2
            18   13  15 1
            19   15  25 1
            20   25  26 1
            21   25  27 2
            22   26  28 1
            23   26  29 1
            24   28  30 1
            25   30  31 1
            26   31  32 1
            27   32  33 1
            28   33  34 1
            29   34  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   38  16 1
            34   17  19 1
            35   19  21 1
            36   21  39 1
            37   39  40 1
            38   40  22 1
BRACKET     1    14.6300  -20.1600   14.6300  -15.6800
            1    27.5100  -15.6800   27.5100  -20.1600
            1  2
  ORIGINAL  1    1   3   4   5   6   7   8   9  10  11  12  13  14  15
  REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38
            2    31.3600  -19.3200   31.3600  -17.3600
            2    32.9000  -17.3600   32.9000  -19.3200
            2  2
  ORIGINAL  2   19  21
  REPEAT    2   39  40
///
ENTRY       D07781                      Drug
NAME        Delapril (INN);
            Delaket (TN)
FORMULA     C26H32N2O5
EXACT_MASS  452.2311
MOL_WEIGHT  452.5427
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA12
            Chemical structure group: DG00343
            Product (DG00343): D01667<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Delaprilat [CPD:C21575]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 83435-66-9
            PubChem: 96024479
            LigandBox: D07781
            NIKKAJI: J239.643B
ATOM        33
            1   N1c N    25.8300  -18.2000
            2   C1b C    25.8300  -16.8000
            3   N1b N    22.2600  -18.9000
            4   C1c C    21.0000  -18.2000
            5   C7a C    21.0000  -16.8000
            6   C1b C    19.8100  -18.9000
            7   O6a O    22.2600  -16.1000
            8   O7a O    19.8100  -16.1000
            9   C1b C    18.5500  -18.2000
            10  C8y C    17.3600  -18.9000
            11  C8x C    17.3600  -20.3000
            12  C8x C    16.1700  -18.2000
            13  C8x C    16.1700  -21.0000
            14  C8x C    14.9100  -18.9000
            15  C8x C    14.9100  -20.3000
            16  C1c C    23.4500  -18.2000
            17  C5a C    24.6400  -18.9000
            18  O5a O    24.6400  -20.3000
            19  C1a C    23.4500  -16.8000
            20  C6a C    27.0900  -16.1000
            21  O6a O    27.0900  -14.7000
            22  O6a O    28.2800  -16.8000
            23  C1y C    27.0900  -18.7600
            24  C8y C    29.4000  -18.7600
            25  C8y C    28.9800  -20.0900
            26  C8x C    29.8200  -21.1400
            27  C8x C    31.2200  -20.8600
            28  C8x C    31.6400  -19.5300
            29  C8x C    30.7300  -18.4800
            30  C1x C    27.5800  -20.0900
            31  C1x C    28.2100  -17.9200
            32  C1b C    18.5500  -16.8000
            33  C1a C    17.3600  -16.1000
BOND        35
            1    10  12 2
            2    11  13 2
            3    12  14 1
            4    13  15 1
            5    14  15 2
            6     3  16 1
            7    16  17 1
            8    17   1 1
            9    17  18 2
            10   16  19 1 #Up
            11    1   2 1
            12    2  20 1
            13   20  21 2
            14    3   4 1
            15   20  22 1
            16    4   5 1 #Up
            17    1  23 1
            18    4   6 1
            19    5   7 2
            20    5   8 1
            21    6   9 1
            22    9  10 1
            23   24  25 2
            24   25  26 1
            25   26  27 2
            26   27  28 1
            27   28  29 2
            28   29  24 1
            29   10  11 1
            30   23  30 1
            31   30  25 1
            32   24  31 1
            33   31  23 1
            34    8  32 1
            35   32  33 1
///
ENTRY       D07782                      Drug
NAME        Delavirdine (INN)
FORMULA     C22H28N6O3S
EXACT_MASS  456.1944
MOL_WEIGHT  456.5611
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C06941
            ATC code: J05AG02
            Chemical structure group: DG00662
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 136817-59-9
            PubChem: 96024480
            ChEBI: 119573
            PDB-CCD: SPP
            LigandBox: D07782
            NIKKAJI: J571.558J
ATOM        32
            1   C8y C    19.0776  -16.6954
            2   N1y N    20.2700  -17.3968
            3   C8y C    17.8852  -17.4670
            4   N5x N    19.0774  -15.3628
            5   C1x C    20.2701  -18.7997
            6   C1x C    21.4624  -16.6954
            7   C8x C    16.6225  -16.7656
            8   N1b N    17.8850  -18.8698
            9   C8x C    17.8150  -14.6613
            10  C1x C    21.5325  -19.4309
            11  C1x C    22.6548  -17.3267
            12  C8x C    16.6226  -15.3628
            13  C1c C    16.6928  -19.5712
            14  N1y N    22.7249  -18.7295
            15  C1a C    16.6929  -20.9740
            16  C1a C    15.5004  -18.8698
            17  C5a C    23.9173  -19.4309
            18  C8y C    25.1097  -18.6594
            19  O5a O    23.9174  -20.7636
            20  C8x C    25.1098  -17.2566
            21  N4x N    26.4424  -19.1504
            22  C8y C    26.5125  -16.9059
            23  C8y C    27.3542  -18.0281
            24  C8x C    28.7570  -18.0281
            25  C8x C    29.4584  -16.7656
            26  C8y C    28.7570  -15.5732
            27  C8x C    27.3542  -15.5732
            28  N1b N    29.4584  -14.3808
            29  S4a S    30.8613  -14.3808
            30  C1a C    32.2641  -14.3808
            31  O3c O    30.8613  -12.9780
            32  O3c O    30.8613  -15.7836
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
///
ENTRY       D07783                      Drug
NAME        Delmadinone (INN)
FORMULA     C21H25ClO3
EXACT_MASS  360.1492
MOL_WEIGHT  360.8744
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
REMARK      Chemical structure group: DG02935
EFFICACY    Androgen receptor antagonist
COMMENT     Progestin
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
            NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 15262-77-8
            PubChem: 96024481
            LigandBox: D07783
            NIKKAJI: J8.537E
ATOM        25
            1   C1y C    24.1500  -18.6200
            2   C1y C    22.9600  -17.9200
            3   C1y C    25.2700  -17.9200
            4   C2x C    24.1500  -20.0200
            5   C1z C    21.7700  -18.6200
            6   C1x C    22.9600  -16.5900
            7   C1z C    25.3400  -16.5900
            8   C1x C    27.6500  -17.9900
            9   C2y C    22.9600  -20.6500
            10  C2y C    21.7700  -19.9500
            11  C2x C    20.5800  -17.9200
            12  C1x C    24.1500  -15.8900
            13  C1z C    26.5300  -15.8900
            14  C1a C    25.2700  -15.2600
            15  C1x C    27.7200  -16.5900
            16  C2x C    20.5800  -20.6500
            17  C2x C    19.3900  -18.6200
            18  C5x C    19.3900  -19.9500
            19  O5x O    18.2000  -20.6500
            20  X   Cl   23.0300  -22.0500
            21  C1a C    21.7700  -17.2200
            22  C5a C    26.5300  -14.4900
            23  O5a O    27.7200  -13.7900
            24  C1a C    25.2700  -13.7900
            25  O1a O    27.7200  -15.1900
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   16  18 1
            18   18  19 2
            19    7  12 1
            20    9  10 1
            21   13  15 1
            22   17  18 1
            23    9  20 1
            24    5  21 1 #Up
            25   13  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   13  25 1 #Down
///
ENTRY       D07784                      Drug
NAME        Delorazepam (INN);
            Dadumir (TN)
FORMULA     C15H10Cl2N2O
EXACT_MASS  304.017
MOL_WEIGHT  305.1587
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
EFFICACY    Minor tranquilizer
COMMENT     Benzodiazepine derivative
            See Lorazepam [DR:D00365]
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 2894-67-9
            PubChem: 96024482
            LigandBox: D07784
            NIKKAJI: J7.928F
ATOM        20
            1   C8y C    19.2939  -13.8384
            2   N1x N    20.5488  -13.2236
            3   C5x C    21.8197  -13.8154
            4   C1x C    22.1454  -15.1685
            5   C8y C    18.9977  -15.2174
            6   N2x N    21.2907  -16.2825
            7   C2y C    19.8880  -16.3002
            8   C8x C    18.2544  -12.8984
            9   C8x C    16.9206  -13.3286
            10  C8y C    16.6243  -14.7076
            11  C8x C    17.6639  -15.6476
            12  C8y C    19.3110  -17.5458
            13  C8x C    17.8890  -17.5396
            14  C8x C    17.1829  -18.7501
            15  C8x C    17.8782  -19.9669
            16  C8x C    19.3002  -19.9733
            17  C8y C    20.0063  -18.7627
            18  X   Cl   21.3992  -18.7689
            19  X   Cl   15.3167  -15.1298
            20  O5x O    22.8892  -12.9406
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21   10  19 1
            22    3  20 2
///
ENTRY       D07785                      Drug
NAME        Deltamethrin (BAN);
            Decamethrin;
            Scalibor [veterinary] (TN)
FORMULA     C22H19Br2NO3
EXACT_MASS  502.9732
MOL_WEIGHT  505.1992
REMARK      Same as: C10985
            ATC code: P03BA03
EFFICACY    Insecticide, Pediculicide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 52918-63-5
            PubChem: 51092062
            ChEBI: 4388
            LigandBox: D07785
            NIKKAJI: J10.082J
ATOM        28
            1   C8y C    30.2400  -18.6200
            2   C8x C    30.2400  -20.0900
            3   C8x C    31.4300  -20.7900
            4   C8x C    32.6200  -20.0900
            5   C8x C    32.6200  -18.6200
            6   C8x C    31.4300  -17.9200
            7   C8y C    25.4800  -18.6200
            8   C8x C    25.4800  -20.0900
            9   C8x C    26.6700  -20.7900
            10  C8x C    27.8600  -20.0900
            11  C8y C    27.8600  -18.6200
            12  C8x C    26.6700  -17.9200
            13  O2a O    29.0500  -17.9200
            14  C1c C    24.2900  -17.9200
            15  O7a O    23.1000  -18.6200
            16  C7a C    21.9100  -17.9200
            17  O6a O    21.9100  -16.5200
            18  C3b C    24.2900  -16.5200
            19  N3a N    24.2900  -15.0500
            20  C1y C    20.7200  -18.6200
            21  C1y C    19.3200  -18.6200
            22  C1z C    20.0200  -17.3600
            23  C2b C    18.1300  -17.9200
            24  C2c C    16.9400  -18.6200
            25  X   Br   15.7500  -17.9200
            26  X   Br   16.9400  -20.0900
            27  C1a C    20.7200  -16.1700
            28  C1a C    19.0400  -16.3800
BOND        30
            1     7  14 1
            2     1   2 2
            3    14  15 1
            4     2   3 1
            5    15  16 1
            6     3   4 2
            7    16  17 2
            8     4   5 1
            9    14  18 1 #Down
            10    5   6 2
            11   18  19 3
            12    7   8 2
            13   20  16 1 #Down
            14    8   9 1
            15    9  10 2
            16   20  21 1
            17   20  22 1
            18   22  21 1
            19   10  11 1
            20   11  12 2
            21   23  24 2
            22   12   7 1
            23   24  25 1
            24    6   1 1
            25   24  26 1
            26   21  23 1 #Down
            27   11  13 1
            28   22  27 1
            29   13   1 1
            30   22  28 1
///
ENTRY       D07786                      Drug
NAME        Dembrexine (INN);
            Sputolosin (TN)
FORMULA     C13H17Br2NO2
EXACT_MASS  376.9626
MOL_WEIGHT  379.0876
EFFICACY    Mucolytic
COMMENT     Bromhexine derivative
DBLINKS     CAS: 83200-09-3
            PubChem: 96024483
            LigandBox: D07786
ATOM        18
            1   C1y C    17.8735  -18.6219
            2   C1x C    19.0675  -19.3112
            3   C1x C    20.2799  -18.6112
            4   C1y C    20.2799  -17.2112
            5   C1x C    19.0860  -16.5219
            6   C1x C    17.8735  -17.2219
            7   O1a O    21.5034  -16.5046
            8   C8y C    11.8300  -19.3200
            9   C8x C    11.8300  -20.7200
            10  C8y C    13.0424  -21.4200
            11  C8x C    14.2549  -20.7200
            12  C8y C    14.2549  -19.3200
            13  C8y C    13.0424  -18.6200
            14  O1a O    13.0424  -17.2202
            15  X   Br   10.6176  -18.6200
            16  X   Br   13.0424  -22.8198
            17  C1b C    15.4860  -18.6090
            18  N1b N    16.6912  -19.3047
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   13  14 1
            15    8  15 1
            16   10  16 1
            17   12  17 1
            18   17  18 1
            19    1  18 1 #Down
///
ENTRY       D07787                      Drug
NAME        Denaverine (INN)
FORMULA     C24H33NO3
EXACT_MASS  383.246
MOL_WEIGHT  383.5237
REMARK      Chemical structure group: DG01241
EFFICACY    Antispasmodic
DBLINKS     CAS: 3579-62-2
            PubChem: 96024484
            LigandBox: D07787
            NIKKAJI: J8.172H
ATOM        28
            1   C8x C    23.3503  -19.4528
            2   C8x C    23.3503  -20.8568
            3   C8x C    24.5661  -21.5588
            4   C8x C    25.7821  -20.8568
            5   C8y C    25.7821  -19.4528
            6   C8x C    24.5661  -18.7508
            7   C1d C    27.0167  -18.7398
            8   C8y C    28.2253  -19.4374
            9   C8x C    28.2257  -20.8564
            10  C8x C    29.4418  -21.5581
            11  C8x C    30.6575  -20.8557
            12  C8x C    30.6570  -19.4366
            13  C8x C    29.4410  -18.7350
            14  O2a O    28.0095  -17.7469
            15  C7a C    26.0240  -17.7470
            16  C1b C    29.3462  -18.1056
            17  C1c C    30.3178  -17.1341
            18  C1b C    31.6577  -17.4934
            19  C1b C    29.9540  -15.7755
            20  C1a C    32.6415  -16.5097
            21  O7a O    24.6570  -18.1131
            22  C1b C    23.6810  -17.1366
            23  C1b C    22.3438  -17.4946
            24  N1c N    21.3596  -16.5097
            25  C1a C    20.0280  -16.8660
            26  C1a C    21.7262  -15.1426
            27  O6a O    26.3817  -16.4119
            28  C1a C    30.9600  -14.7702
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   15  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   15  27 2
            29   19  28 1
///
ENTRY       D07788                      Drug
NAME        Denaverine hydrochloride;
            Spasmalgan (TN)
FORMULA     C24H33NO3. HCl
EXACT_MASS  419.2227
MOL_WEIGHT  419.9847
REMARK      Chemical structure group: DG01241
EFFICACY    Antispasmodic
DBLINKS     CAS: 3321-06-0
            PubChem: 96024485
            LigandBox: D07788
ATOM        29
            1   C8x C    22.7747  -19.4822
            2   C8x C    22.7747  -20.8838
            3   C8x C    23.9661  -21.5846
            4   C8x C    25.1575  -20.8838
            5   C8y C    25.1575  -19.4822
            6   C8x C    23.9661  -18.7813
            7   C1d C    26.4189  -18.7813
            8   C8y C    27.6103  -19.4822
            9   C8x C    27.6103  -20.8838
            10  C8x C    28.8718  -21.5846
            11  C8x C    30.0632  -20.8838
            12  C8x C    30.0632  -19.4822
            13  C8x C    28.8718  -18.7813
            14  O2a O    27.4001  -17.8002
            15  C7a C    25.4378  -17.8002
            16  C1b C    28.7316  -18.1506
            17  C1c C    29.7127  -17.1695
            18  C1b C    31.0443  -17.5199
            19  C1b C    29.3623  -15.7678
            20  C1a C    32.0254  -16.5387
            21  O7a O    24.0361  -18.1506
            22  C1b C    23.0550  -17.1695
            23  C1b C    21.7235  -17.5199
            24  N1c N    20.7423  -16.5387
            25  C1a C    19.4108  -16.8891
            26  C1a C    21.0927  -15.1371
            27  O6a O    25.7882  -16.3986
            28  C1a C    30.3504  -14.7915
            29  X   Cl   33.2869  -20.1129
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   15  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   15  27 2
            29   19  28 1
///
ENTRY       D07789                      Drug
NAME        Denotivir (INN);
            Polvir (TN)
FORMULA     C18H14ClN3O2S
EXACT_MASS  371.0495
MOL_WEIGHT  371.8407
EFFICACY    Anti-inflammatory, Antiviral
DBLINKS     CAS: 51287-57-1
            PubChem: 96024486
            LigandBox: D07789
            NIKKAJI: J1.510.289F J71.274D
ATOM        25
            1   C8x C    19.5300  -18.2000
            2   C8x C    19.5300  -19.6000
            3   C8x C    20.7200  -20.3000
            4   C8y C    21.9100  -19.6000
            5   C8x C    21.9100  -18.2000
            6   C8x C    20.7200  -17.5000
            7   C5a C    23.1700  -20.3000
            8   N1b N    24.3600  -19.6000
            9   O5a O    23.1700  -21.7000
            10  C8y C    24.3600  -18.2000
            11  C8y C    25.4800  -17.3600
            12  C8y C    25.0600  -16.0300
            13  N5x N    23.6600  -16.0300
            14  S2x S    23.2400  -17.3600
            15  C1a C    25.9000  -14.9800
            16  C5a C    26.6700  -18.0600
            17  N1b N    27.8600  -17.3600
            18  O5a O    26.6700  -19.4600
            19  C8y C    29.0500  -18.0600
            20  C8x C    29.0386  -19.4600
            21  C8x C    30.2453  -20.1698
            22  C8y C    31.5334  -19.4797
            23  C8x C    31.4748  -18.0797
            24  C8x C    30.2681  -17.3699
            25  X   Cl   32.7157  -20.1543
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 1
            16   12  15 1
            17   11  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
///
ENTRY       D07790                      Drug
NAME        Deptropine citrate;
            Deptropine FNA (TN)
FORMULA     C23H27NO. C6H8O7
EXACT_MASS  525.2363
MOL_WEIGHT  525.5901
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX16
            Chemical structure group: DG01114
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 2169-75-7
            PubChem: 96024487
            ChEBI: 50190
            LigandBox: D07790
            NIKKAJI: J300.833I
ATOM        38
            1   C1d C    24.9900   -9.1700
            2   C1b C    23.8000   -9.8700
            3   C1b C    26.1800   -9.8700
            4   C6a C    25.6900   -7.9800
            5   O1a O    24.2900   -7.9800
            6   C6a C    22.6100   -9.2400
            7   C6a C    26.1800  -11.2700
            8   O6a O    24.9900   -6.7900
            9   O6a O    27.0900   -7.9800
            10  O6a O    21.3500   -9.9400
            11  O6a O    22.6100   -7.8400
            12  O6a O    27.4400  -11.9700
            13  O6a O    24.9900  -11.9700
            14  C8y C    14.4200  -11.3400
            15  C1y C    15.6100  -10.7800
            16  C8y C    16.8700  -11.2700
            17  C8y C    17.2200  -12.6700
            18  C8y C    14.1400  -12.7400
            19  C1x C    16.3800  -13.7200
            20  C1x C    15.0500  -13.7200
            21  C8x C    13.3700  -10.5000
            22  C8x C    12.1100  -10.9200
            23  C8x C    11.9000  -12.2500
            24  C8x C    12.9500  -13.1600
            25  C8x C    18.5500  -13.0200
            26  C8x C    19.5300  -12.0400
            27  C8x C    19.1800  -10.7800
            28  C8x C    17.8500  -10.3600
            29  O2a O    15.6100   -9.3800
            30  C1y C    14.4200   -8.6800
            31  C1x C    10.7100   -8.4700
            32  C1x C    10.9900   -7.3500
            33  C1y C    11.7600   -8.1900
            34  C1y C    12.1100   -7.0700
            35  N1y N    10.9200   -5.8800
            36  C1x C    13.4400   -8.1900
            37  C1x C    13.2300   -7.0700
            38  C1a C    10.2200   -4.7600
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   16  17 1
            14   14  18 1
            15   17  19 1
            16   15  16 1
            17   18  20 1
            18   14  15 1
            19   19  20 1
            20   14  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   18  24 2
            25   17  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   16  28 2
            30   15  29 1
            31   29  30 1
            32   31  32 1
            33   31  33 1
            34   32  34 1
            35   33  35 1
            36   33  36 1
            37   34  37 1
            38   36  30 1
            39   34  35 1
            40   37  30 1
            41   35  38 1
///
ENTRY       D07791                      Drug
NAME        Desipramine (INN)
FORMULA     C18H22N2
EXACT_MASS  266.1783
MOL_WEIGHT  266.3807
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      Same as: C06943
            ATC code: N06AA01
            Chemical structure group: DG00927
            Product (DG00927): D00812<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 50-47-5
            PubChem: 96024488
            ChEBI: 47781
            PDB-CCD: DSM
            LigandBox: D07791
            NIKKAJI: J8.596K
ATOM        20
            1   C1x C    23.0300  -20.4400
            2   C8y C    22.1200  -19.3900
            3   C8y C    22.4700  -17.9900
            4   N1y N    23.7300  -17.4300
            5   C1x C    24.4300  -20.5100
            6   C8y C    24.9900  -18.0600
            7   C8y C    25.2700  -19.3900
            8   C8x C    21.4900  -17.0100
            9   C8x C    20.1600  -17.4300
            10  C8x C    19.8100  -18.7600
            11  C8x C    20.7900  -19.7400
            12  C8x C    26.6000  -19.8800
            13  C8x C    27.6500  -18.9000
            14  C8x C    27.3700  -17.5700
            15  C8x C    26.0400  -17.0800
            16  C1b C    23.7300  -16.0300
            17  C1b C    24.9200  -15.3300
            18  C1b C    26.1100  -16.0300
            19  N1b N    27.3000  -15.4000
            20  C1a C    28.5600  -16.1000
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       D07792                      Drug
NAME        Desoxycortone (INN);
            Desoxycorticosterone
FORMULA     C21H30O3
EXACT_MASS  330.2195
MOL_WEIGHT  330.4611
REMARK      Same as: C03205
            ATC code: H02AA03
            Chemical structure group: DG00507
EFFICACY    Salts metabolic regulator, Mineralocorticoid receptor agonist
COMMENT     Adrenal cortex hormone
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
DBLINKS     CAS: 64-85-7
            PubChem: 96024489
            ChEBI: 16973
            PDB-CCD: 1CA
            LigandBox: D07792
            NIKKAJI: J1.407I
ATOM        24
            1   C1y C    27.9338  -19.0427
            2   C1y C    26.7436  -19.7428
            3   C1z C    27.9338  -17.6425
            4   C1y C    25.5534  -19.0427
            5   C1x C    26.7436  -21.1430
            6   C1x C    26.7436  -16.9424
            7   C1z C    24.2933  -19.7428
            8   C1x C    25.5534  -17.6425
            9   C1x C    25.4834  -21.8432
            10  C2y C    24.2933  -21.1430
            11  C1x C    23.1031  -19.0427
            12  C1a C    24.2933  -18.3426
            13  C2x C    23.1031  -21.8432
            14  C1x C    21.9129  -19.7428
            15  C5x C    21.9129  -21.1430
            16  O5x O    20.6527  -21.8432
            17  C1x C    30.3587  -19.0428
            18  C1x C    30.3587  -17.6426
            19  C1y C    29.1462  -16.9425
            20  C5a C    29.1463  -15.5402
            21  C1b C    30.3390  -14.8515
            22  O5a O    27.9142  -14.8287
            23  O1a O    31.5247  -15.5360
            24  C1a C    27.9322  -16.2400
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1 #Up
            12   10  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16    6   8 1
            17    9  10 1
            18   14  15 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    3  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27    3  24 1 #Up
///
ENTRY       D07793                      Drug
NAME        Desvenlafaxine (INN);
            Khedezla (TN)
FORMULA     C16H25NO2
EXACT_MASS  263.1885
MOL_WEIGHT  263.3752
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      ATC code: N06AX23
            Chemical structure group: DG00963
            Product (DG00963): D07793<US> D02570<US> D11619<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 93413-62-8
            PubChem: 96024490
            ChEBI: 83527
            LigandBox: D07793
ATOM        19
            1   C8x C    24.5700  -22.3300
            2   C8y C    24.5700  -23.7300
            3   C8x C    25.7600  -24.4300
            4   C8x C    26.9500  -23.7300
            5   C8y C    26.9500  -22.3300
            6   C8x C    25.7600  -21.6300
            7   C1x C    29.4000  -23.7300
            8   C1z C    29.4000  -22.3300
            9   C1c C    28.1400  -21.6300
            10  C1x C    30.5900  -24.4300
            11  C1x C    31.7800  -23.7300
            12  C1x C    31.7800  -22.3300
            13  C1x C    30.5900  -21.6300
            14  O1a O    23.3800  -24.4300
            15  O1a O    29.3828  -20.9301
            16  C1b C    28.1228  -20.2301
            17  N1c N    26.9149  -19.5524
            18  C1a C    25.6958  -20.2768
            19  C1a C    26.8978  -18.1301
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 1
            16    8  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D07794                      Drug
NAME        Detajmium bitartrate (INN);
            Detajmium bitartrate hydrate;
            Tachmalcor (TN)
FORMULA     C27H42N3O3. C4H5O6. H2O
EXACT_MASS  623.3418
MOL_WEIGHT  623.7349
EFFICACY    Antiarrhythmic
COMMENT     Ajmaline derivative
DBLINKS     CAS: 53862-81-0
            PubChem: 96024491
            LigandBox: D07794
ATOM        44
            1   O6a O    31.1500  -17.4300 #-
            2   C6a C    32.3624  -16.7300
            3   C1c C    33.5749  -17.4300
            4   C1c C    34.7873  -16.7300
            5   C6a C    35.9997  -17.4300
            6   O6a O    37.2122  -16.7300
            7   O6a O    32.3624  -15.3302
            8   O6a O    35.9997  -18.8299
            9   O1a O    33.5749  -18.8298
            10  O1a O    34.7873  -15.3300
            11  C8x C    15.1900  -19.1100
            12  C8x C    15.1900  -20.5100
            13  C8x C    16.3800  -21.2100
            14  C8y C    17.6400  -20.5100
            15  C8y C    17.6400  -19.1100
            16  C8x C    16.3800  -18.4100
            17  N1y N    18.9700  -20.9300
            18  C1y C    19.7400  -19.8100
            19  C1z C    18.9700  -18.6900
            20  C1y C    21.1400  -19.6700
            21  N2y N    21.7000  -18.4100 #+
            22  C1y C    20.9300  -17.2200
            23  C1x C    19.5300  -17.4300
            24  C1x C    22.4700  -20.2300
            25  C1y C    23.0300  -18.9700
            26  C1y C    24.3600  -18.7600
            27  C1y C    23.1000  -18.1300
            28  C1b C    25.7600  -18.7600
            29  C1y C    21.7000  -15.4000
            30  O1a O    24.2900  -17.4300
            31  C1y C    18.9700  -15.4000
            32  C1a C    18.9700  -22.3300
            33  O1a O    17.9900  -14.4200
            34  C1a C    26.4600  -19.9500
            35  C1b C    23.1799  -17.0001
            36  C1c C    23.1997  -15.6103
            37  C1b C    24.3992  -14.9399
            38  O1a O    21.9754  -14.6000
            39  N1c N    25.6106  -15.6625
            40  C1b C    26.8324  -14.9800
            41  C1b C    25.5903  -17.0797
            42  C1a C    26.7138  -17.9538
            43  C1a C    28.0181  -15.6874
            44  O0  O    34.2300  -21.9100
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1 #Up
            9     4  10 1 #Up
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   15  19 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  23 1 #Down
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   21  27 1
            30   26  28 1 #Up
            31   22  29 1 #Up
            32   25  29 1 #Up
            33   27  30 1 #Down
            34   19  31 1
            35   31  29 1
            36   17  32 1
            37   31  33 1 #Down
            38   28  34 1
            39   21  35 1
            40   35  36 1
            41   36  37 1
            42   36  38 1
            43   37  39 1
            44   39  40 1
            45   39  41 1
            46   41  42 1
            47   40  43 1
///
ENTRY       D07795                      Drug
NAME        Detomidine (INN)
FORMULA     C12H14N2
EXACT_MASS  186.1157
MOL_WEIGHT  186.253
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01318
EFFICACY    Analgesic (veterinary), Sedative-hypnotic (veterinary), alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 76631-46-4
            PubChem: 96024492
            LigandBox: D07795
            NIKKAJI: J126.300E
ATOM        14
            1   C8y C    21.2800  -17.9200
            2   C8x C    21.2800  -19.3200
            3   C8x C    22.4700  -20.0200
            4   C8x C    23.7300  -19.3200
            5   C8y C    23.7300  -17.9200
            6   C8y C    22.4700  -17.2200
            7   C8x C    26.1100  -19.3200
            8   C8y C    26.1100  -17.9200
            9   C1b C    24.9200  -17.2200
            10  N4x N    27.4400  -19.7400
            11  C8x C    28.2800  -18.6200
            12  N5x N    27.4400  -17.5000
            13  C1a C    22.4700  -15.8200
            14  C1a C    20.0900  -17.2200
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14    6  13 1
            15    1  14 1
///
ENTRY       D07796                      Drug
NAME        Dexamethasone 21-acetate;
            Dexamethasone acetate anhydrous;
            Decaject-L.A. (TN)
FORMULA     C24H31FO6
EXACT_MASS  434.2105
MOL_WEIGHT  434.4977
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Same as: C08174
            ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 1177-87-3
            PubChem: 96024493
            ChEBI: 4463
            LigandBox: D07796
            NIKKAJI: J21.193A
ATOM        31
            1   C2x C    22.2600  -21.7000
            2   C5x C    22.2600  -23.1000
            3   C2x C    23.4500  -23.7300
            4   C2y C    24.5700  -23.1000
            5   C1z C    24.5700  -21.7000
            6   C2x C    23.4500  -21.0700
            7   C1x C    25.7600  -23.7300
            8   C1x C    26.9500  -23.1000
            9   C1y C    26.9500  -21.7000
            10  C1z C    25.7600  -21.0700
            11  C1y C    28.1400  -21.0700
            12  C1z C    28.1400  -19.6700
            13  C1x C    26.9500  -19.0400
            14  C1y C    25.7600  -19.6700
            15  C1x C    30.4500  -21.0700
            16  C1y C    30.4500  -19.6700
            17  C1z C    29.3300  -19.0400
            18  C1a C    24.5700  -20.3700
            19  O1a O    24.6400  -19.0400
            20  C1a C    28.1400  -18.3400
            21  C1a C    31.6400  -19.0400
            22  C5a C    29.3300  -17.2900
            23  X   F    25.7600  -22.4000
            24  O1a O    30.4500  -18.1300
            25  O5x O    21.0700  -23.7300
            26  O5a O    30.4500  -16.6600
            27  C1b C    28.1400  -16.6600
            28  O7a O    26.9500  -17.2900
            29  C7a C    25.7600  -16.5900
            30  C1a C    24.5700  -17.2900
            31  O6a O    25.7600  -15.1900
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       D07797                      Drug
NAME        Dexamethasone isonicotinate;
            Dexamethasone 21-isonicotinate;
            Voren [veterinary] (TN)
FORMULA     C28H32FNO6
EXACT_MASS  497.2214
MOL_WEIGHT  497.5552
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 2265-64-7
            PubChem: 96024494
            ChEBI: 177639
            LigandBox: D07797
            NIKKAJI: J15.020G
ATOM        36
            1   C2x C     2.9299  -11.3320
            2   C5x C     2.9299  -12.6660
            3   C2x C     4.1235  -13.3682
            4   C2y C     5.3171  -12.6660
            5   C1z C     5.3171  -11.3320
            6   C2x C     4.1235  -10.7001
            7   C1x C     6.4405  -13.3682
            8   C1x C     7.6341  -12.6660
            9   C1y C     7.6341  -11.3320
            10  C1z C     6.4405  -10.7001
            11  C1y C     8.8277  -10.7001
            12  C1z C     8.8277   -9.2958
            13  C1x C     7.6341   -8.6639
            14  C1y C     6.4405   -9.2958
            15  C1x C    11.2150  -10.7001
            16  C1y C    11.2150   -9.2958
            17  C1z C    10.0214   -8.6639
            18  O1a O    11.0044   -7.6809
            19  X   F     6.4405  -11.9639
            20  O5x O     1.8064  -13.3682
            21  C1a C     8.8277   -7.9618
            22  C1a C     5.3171   -9.9979
            23  O1a O     5.5277   -8.3830
            24  C5a C    10.0214   -6.8384
            25  O5a O     8.8277   -6.1362
            26  C1a C    12.3971   -8.5841
            27  C1b C    11.2188   -6.1537
            28  O7a O    12.4168   -6.8523
            29  C7a C    13.6087   -6.1709
            30  C8y C    14.7919   -6.8608
            31  O6a O    13.6149   -4.7604
            32  C8x C    14.7859   -8.2599
            33  C8x C    15.9954   -8.9651
            34  N5x N    17.2108   -8.2703
            35  C8x C    17.2168   -6.8713
            36  C8x C    16.0074   -6.1661
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   17  18 1 #Down
            21   10  19 1 #Down
            22    2  20 2
            23   11  15 1
            24   12  21 1 #Up
            25    5  22 1 #Up
            26   14  23 1 #Up
            27   24  25 2
            28   17  24 1 #Up
            29   16  26 1 #Down
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   30  36 1
///
ENTRY       D07798                      Drug
NAME        Dexamethasone sodium hemisulfate;
            Dexamethasone 21-sodium sulfate;
            Colircusi Dexametasona (TN)
FORMULA     C22H28FO8S. Na
EXACT_MASS  494.1387
MOL_WEIGHT  494.5061
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 466-11-5
            PubChem: 96024495
            LigandBox: D07798
            NIKKAJI: J196.186A
ATOM        33
            1   Z   Na   21.3933  -25.5423 #+
            2   C2x C    10.0800  -25.7600
            3   C5x C    10.0800  -27.0900
            4   C2x C    11.2700  -27.7900
            5   C2y C    12.4600  -27.0900
            6   C1z C    12.4600  -25.7600
            7   C2x C    11.2700  -25.1300
            8   C1x C    13.5800  -27.7900
            9   C1x C    14.7700  -27.0900
            10  C1y C    14.7700  -25.7600
            11  C1z C    13.5800  -25.1300
            12  C1y C    15.9600  -25.1300
            13  C1z C    15.9600  -23.7300
            14  C1x C    14.7700  -23.1000
            15  C1y C    13.5800  -23.7300
            16  C1x C    18.3400  -25.1300
            17  C1y C    18.3400  -23.7300
            18  C1z C    17.1500  -23.1000
            19  O1a O    18.1300  -22.1200
            20  X   F    13.5800  -26.3900
            21  O5x O     8.9600  -27.7900
            22  C1a C    15.9600  -22.4000
            23  C1a C    12.4600  -24.4300
            24  O1a O    12.6700  -22.8200
            25  C1a C    19.6700  -23.1700
            26  C5a C    17.1500  -21.2800
            27  O5a O    15.9600  -20.5800
            28  C1b C    18.3653  -20.5849
            29  O2a O    19.5537  -21.2777
            30  S4a S    20.7501  -20.5935
            31  O1d O    21.3876  -21.8106
            32  O1d O    20.1631  -19.2955
            33  O1d O    21.9891  -19.9890 #-
BOND        35
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1 #Down
            21   11  20 1 #Down
            22    3  21 2
            23   12  16 1
            24   13  22 1 #Up
            25    6  23 1 #Up
            26   15  24 1 #Up
            27   17  25 1 #Down
            28   26  27 2
            29   18  26 1 #Up
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   30  32 2
            35   30  33 1
///
ENTRY       D07799                      Drug
NAME        Dexamethasone 21-tebutate;
            Dexamethasone tertiary butyl acetate;
            Dexamedium [veterinary] (TN)
FORMULA     C28H39FO6
EXACT_MASS  490.2731
MOL_WEIGHT  490.6041
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 24668-75-5
            PubChem: 96024496
            ChEBI: 177775
            LigandBox: D07799
            NIKKAJI: J286.367G
ATOM        35
            1   C2x C    10.9200  -21.4200
            2   C5x C    10.9200  -22.7500
            3   C2x C    12.1100  -23.4500
            4   C2y C    13.3000  -22.7500
            5   C1z C    13.3000  -21.4200
            6   C2x C    12.1100  -20.7900
            7   C1x C    14.4200  -23.4500
            8   C1x C    15.6100  -22.7500
            9   C1y C    15.6100  -21.4200
            10  C1z C    14.4200  -20.7900
            11  C1y C    16.8000  -20.7900
            12  C1z C    16.8000  -19.3900
            13  C1x C    15.6100  -18.7600
            14  C1y C    14.4200  -19.3900
            15  C1x C    19.1800  -20.7900
            16  C1y C    19.1800  -19.3900
            17  C1z C    17.9900  -18.7600
            18  O1a O    18.9700  -17.7800
            19  X   F    14.4200  -22.0500
            20  O5x O     9.8000  -23.4500
            21  C1a C    16.8000  -18.0600
            22  C1a C    13.3000  -20.0900
            23  O1a O    13.5100  -18.4800
            24  C1a C    20.5800  -18.8300
            25  C5a C    17.9900  -16.9400
            26  O5a O    16.8000  -16.2400
            27  C1b C    19.2053  -16.2449
            28  O7a O    20.3937  -16.9377
            29  C7a C    21.5901  -16.2535
            30  C1b C    22.7713  -16.9419
            31  O6a O    21.5855  -14.8402
            32  C1d C    23.9713  -16.2555
            33  C1a C    24.6652  -17.4375
            34  C1a C    25.1215  -15.4889
            35  C1a C    23.2199  -15.0394
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   17  18 1 #Down
            21   10  19 1 #Down
            22    2  20 2
            23   11  15 1
            24   12  21 1 #Up
            25    5  22 1 #Up
            26   14  23 1 #Up
            27   16  24 1 #Down
            28   25  26 2
            29   17  25 1 #Up
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       D07800                      Drug
NAME        Dexamethasone 21-valerate;
            Voalla (TN);
            Zalucs (TN)
FORMULA     C27H37FO6
EXACT_MASS  476.2574
MOL_WEIGHT  476.5775
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 2600-31-9
            PubChem: 96024497
            LigandBox: D07800
            NIKKAJI: J192.109F
ATOM        34
            1   C2x C     7.7000  -22.4000
            2   C5x C     7.7000  -23.7300
            3   C2x C     8.8900  -24.4300
            4   C2y C    10.0800  -23.7300
            5   C1z C    10.0800  -22.4000
            6   C2x C     8.8900  -21.7700
            7   C1x C    11.2000  -24.4300
            8   C1x C    12.3900  -23.7300
            9   C1y C    12.3900  -22.4000
            10  C1z C    11.2000  -21.7700
            11  C1y C    13.5800  -21.7700
            12  C1z C    13.5800  -20.3700
            13  C1x C    12.3900  -19.7400
            14  C1y C    11.2000  -20.3700
            15  C1x C    15.9600  -21.7700
            16  C1y C    15.9600  -20.3700
            17  C1z C    14.7700  -19.7400
            18  O1a O    15.7500  -18.7600
            19  X   F    11.2000  -23.0300
            20  O5x O     6.5800  -24.4300
            21  C1a C    13.5800  -19.0400
            22  C1a C    10.0800  -21.0700
            23  O1a O    10.2900  -19.4600
            24  C1a C    17.3600  -19.8100
            25  C5a C    14.7700  -17.9200
            26  O5a O    13.5800  -17.2200
            27  C1b C    15.9853  -17.2249
            28  O7a O    17.1737  -17.9177
            29  C7a C    18.3701  -17.2335
            30  C1b C    19.5513  -17.9219
            31  O6a O    18.3156  -15.8202
            32  C1b C    20.7513  -17.2355
            33  C1b C    21.9308  -17.9229
            34  C1a C    23.1315  -17.2359
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   17  18 1 #Down
            21   10  19 1 #Down
            22    2  20 2
            23   11  15 1
            24   12  21 1 #Up
            25    5  22 1 #Up
            26   14  23 1 #Up
            27   16  24 1 #Down
            28   25  26 2
            29   17  25 1 #Up
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D07801                      Drug
NAME        Dexamethasone phenylpropionate;
            Dexafort [veterinary] (TN)
FORMULA     C31H37FO6
EXACT_MASS  524.2574
MOL_WEIGHT  524.6203
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 1879-72-7
            PubChem: 96024498
            ChEBI: 177475
            LigandBox: D07801
            NIKKAJI: J199.699A
ATOM        38
            1   C2x C    18.4100  -23.8700
            2   C5x C    18.4100  -25.2000
            3   C2x C    19.6700  -25.9000
            4   C2y C    20.8600  -25.2000
            5   C1z C    20.8600  -23.8700
            6   C2x C    19.6700  -23.2400
            7   C1x C    21.9800  -25.9000
            8   C1x C    23.1700  -25.2000
            9   C1y C    23.1700  -23.8700
            10  C1z C    21.9800  -23.2400
            11  C1y C    24.3600  -23.2400
            12  C1z C    24.3600  -21.8400
            13  C1x C    23.1700  -21.2100
            14  C1y C    21.9800  -21.8400
            15  C1x C    26.7400  -23.2400
            16  C1y C    26.7400  -21.8400
            17  C1z C    25.5500  -21.2100
            18  O1a O    26.5300  -20.2300
            19  X   F    21.9800  -24.5000
            20  O5x O    17.2900  -25.9000
            21  C1a C    24.3600  -20.5100
            22  C1a C    20.8600  -22.5400
            23  O1a O    21.0700  -20.9300
            24  C1a C    28.1400  -21.2800
            25  C5a C    25.5500  -19.3900
            26  O5a O    24.3600  -18.6900
            27  C1b C    26.7400  -18.6900
            28  O7a O    27.9300  -19.3900
            29  C7a C    29.1900  -18.6900
            30  C1b C    30.3100  -19.3900
            31  O6a O    29.1900  -17.2900
            32  C1b C    31.5700  -18.6900
            33  C8y C    32.7600  -19.3900
            34  C8x C    32.7486  -20.7900
            35  C8x C    33.9553  -21.4998
            36  C8x C    35.1734  -20.8097
            37  C8x C    35.1148  -19.4097
            38  C8x C    33.9781  -18.6999
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   17  18 1 #Down
            21   10  19 1 #Down
            22    2  20 2
            23   11  15 1
            24   12  21 1 #Up
            25    5  22 1 #Up
            26   14  23 1 #Up
            27   16  24 1 #Down
            28   25  26 2
            29   17  25 1 #Up
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   33  38 1
///
ENTRY       D07802                      Drug
NAME        Dexamethasone phosphate;
            Decadron-phosphate (TN)
FORMULA     C22H30FO8P
EXACT_MASS  472.1662
MOL_WEIGHT  472.441
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A01AC02 C05AA09 D07AB19 D07XB05 D10AA03 H02AB02 R01AD03 S01BA01 S01CB01 S02BA06 S03BA01
            Chemical structure group: DG00011
            Product (DG00011): D00292<JP/US> D00975<JP/US> D01510<JP> D01615<JP> D01632<JP> D01948<JP> D07073<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 312-93-6
            PubChem: 96024499
            PDB-CCD: 3T5
            LigandBox: D07802
            NIKKAJI: J5.658H
ATOM        32
            1   C1y C    23.5200  -19.2500
            2   C1y C    22.3300  -19.9500
            3   C1z C    23.5200  -17.8500
            4   C1x C    25.9000  -19.2500
            5   C1z C    21.1400  -19.2500
            6   C1x C    22.3300  -21.2800
            7   C1z C    24.7100  -17.2200
            8   C1x C    22.3300  -17.2200
            9   C1a C    23.5200  -16.5200
            10  C1y C    25.9000  -17.9200
            11  C1z C    19.9500  -19.9500
            12  C1y C    21.1400  -17.8500
            13  X   F    21.1400  -20.5800
            14  C1x C    21.1400  -21.9800
            15  C5a C    24.7100  -15.8200
            16  O1a O    26.0400  -16.8000
            17  C1a C    27.2300  -17.7100
            18  C2y C    19.9500  -21.2800
            19  C2x C    18.7600  -19.2500
            20  C1a C    19.9500  -18.5500
            21  O1a O    19.9500  -17.1500
            22  C1b C    25.9000  -15.1200
            23  O5a O    23.5200  -15.1200
            24  C2x C    18.7600  -21.9800
            25  C2x C    17.5700  -19.9500
            26  O2b O    27.0900  -15.8200
            27  C5x C    17.5700  -21.2800
            28  P1b P    28.2100  -15.0500
            29  O5x O    16.3800  -21.9800
            30  O1c O    29.4000  -14.2800
            31  O1c O    27.4400  -13.8600
            32  O1c O    28.9100  -16.2624
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1 #Up
            15    7  16 1 #Down
            16   10  17 1 #Down
            17   11  18 1
            18   11  19 1
            19   11  20 1 #Up
            20   12  21 1 #Up
            21   15  22 1
            22   15  23 2
            23   18  24 2
            24   19  25 2
            25   22  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   28  31 1
            31    7  10 1
            32    8  12 1
            33   14  18 1
            34   25  27 1
            35   28  32 2
///
ENTRY       D07803                      Drug
NAME        Dexchlorpheniramine (INN);
            d-Chloropheniramine;
            Dapriton (TN)
FORMULA     C16H19ClN2
EXACT_MASS  274.1237
MOL_WEIGHT  274.7885
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C06946
            ATC code: R06AB02
            Chemical structure group: DG01098
            Product (DG01098): D00668<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 25523-97-1
            PubChem: 96024500
            ChEBI: 4464
            LigandBox: D07803
            NIKKAJI: J19.804H
ATOM        19
            1   C8x C    15.4000  -34.3000
            2   C8y C    15.4000  -35.7000
            3   C8x C    16.6124  -36.4000
            4   C8x C    17.8249  -35.7000
            5   C8y C    17.8249  -34.3000
            6   C8x C    16.6124  -33.6000
            7   C1c C    19.0560  -33.5890
            8   C8y C    20.2612  -34.2847
            9   C8x C    20.2616  -35.6996
            10  C8x C    21.4742  -36.3993
            11  C8x C    22.6865  -35.6989
            12  C8x C    22.6860  -34.2839
            13  N5x N    21.4734  -33.5843
            14  X   Cl   14.1876  -36.4000
            15  C1b C    19.0557  -32.2001
            16  C1b C    20.2562  -31.5066
            17  N1c N    20.2561  -30.1002
            18  C1a C    19.0241  -29.3888
            19  C1a C    21.4489  -29.4113
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16    7  15 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D07804                      Drug
NAME        Dexetimide hydrochloride;
            Tremblex (TN)
FORMULA     C23H26N2O2. HCl
EXACT_MASS  398.1761
MOL_WEIGHT  398.9257
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA08
            Chemical structure group: DG00856
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 21888-96-0
            PubChem: 96024501
            LigandBox: D07804
            NIKKAJI: J231.433I
ATOM        28
            1   C1z C    14.6300  -15.8200
            2   C1x C    14.6300  -17.1500
            3   C1x C    13.5100  -17.8500
            4   C5x C    12.3200  -17.1500
            5   N1x N    12.3200  -15.8200
            6   C5x C    13.5100  -15.1200
            7   O5x O    13.5100  -13.7900
            8   O5x O    11.1300  -17.8500
            9   C8y C    16.8000  -17.1500
            10  C8x C    19.2500  -17.1500
            11  C8x C    19.2500  -18.5500
            12  C8x C    18.0600  -19.2500
            13  C8x C    16.8000  -18.5500
            14  C8x C    18.0600  -16.4500
            15  C1y C    15.8200  -15.1200
            16  C1x C    15.8200  -13.7900
            17  C1x C    17.0100  -13.0900
            18  N1y N    18.1300  -13.7900
            19  C1x C    18.1300  -15.1200
            20  C1x C    17.0100  -15.8200
            21  C1b C    19.3200  -13.0900
            22  C8y C    20.5100  -13.7900
            23  C8x C    21.6300  -13.0900
            24  C8x C    22.8200  -13.7900
            25  C8x C    22.8200  -15.1200
            26  C8x C    21.7000  -15.8200
            27  C8x C    20.5100  -15.1200
            28  X   Cl   22.6800  -18.6200
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 2
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13   9 1
            13    9  14 2
            14   10  14 1
            15    1   9 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30    1  15 1 #Down
///
ENTRY       D07805                      Drug
NAME        Dexfenfluramine (INN)
FORMULA     C12H16F3N
EXACT_MASS  231.1235
MOL_WEIGHT  231.2574
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: A08AA04
            Chemical structure group: DG00105
EFFICACY    Appetite suppressant, Serotonin reuptake inhibitor
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 3239-44-9
            PubChem: 96024502
            ChEBI: 439329
            LigandBox: D07805
            NIKKAJI: J13.711A
ATOM        16
            1   C1b C    19.2500  -15.4000
            2   C1c C    20.5100  -16.1000
            3   N1b N    21.7000  -15.4000
            4   C8y C    17.9900  -16.1000
            5   C8x C    16.8000  -15.4700
            6   C8y C    15.6100  -16.1700
            7   C8x C    15.6100  -17.5700
            8   C8x C    16.8000  -18.2000
            9   C8x C    17.9900  -17.5000
            10  C1d C    14.4200  -15.4000
            11  X   F    13.1600  -14.7000
            12  X   F    13.7200  -16.6600
            13  X   F    15.0500  -14.2100
            14  C1a C    20.5100  -17.5000
            15  C1b C    22.8900  -16.1000
            16  C1a C    24.1500  -15.4000
BOND        16
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    6  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    2  14 1 #Up
            15    3  15 1
            16   15  16 1
///
ENTRY       D07806                      Drug
NAME        Dexmethylphenidate (INN)
FORMULA     C14H19NO2
EXACT_MASS  233.1416
MOL_WEIGHT  233.3062
REMARK      ATC code: N06BA11
            Chemical structure group: DG00972
            Product (DG00972): D03721<US>
            Product (mixture): D11989<US>
EFFICACY    Stimulant (central)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
DBLINKS     CAS: 40431-64-9
            PubChem: 96024503
            LigandBox: D07806
ATOM        17
            1   C1c C    24.7100  -17.2200
            2   C1y C    23.5200  -16.5200
            3   C7a C    25.9700  -16.5900
            4   C1x C    22.3300  -17.2200
            5   N1x N    23.5200  -15.1200
            6   O7a O    25.9700  -15.1900
            7   O6a O    27.1600  -17.2900
            8   C1x C    21.1400  -16.5200
            9   C1x C    22.3300  -14.4200
            10  C1a C    27.1600  -14.4900
            11  C1x C    21.1400  -15.1200
            12  C8y C    24.7100  -18.6200
            13  C8x C    23.5200  -19.3200
            14  C8x C    25.9000  -19.3900
            15  C8x C    23.5200  -20.7200
            16  C8x C    25.9000  -20.7900
            17  C8x C    24.7100  -21.4200
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  11 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   16  17 1
            18    1  12 1 #Down
///
ENTRY       D07807                      Drug
NAME        Dexrazoxane hydrochloride;
            Savene (TN);
            Totect (TN);
            Zinecard (TN)
FORMULA     C11H16N4O4. HCl
EXACT_MASS  304.0938
MOL_WEIGHT  304.7301
REMARK      ATC code: V03AF02
            Chemical structure group: DG01162
            Product (DG01162): D03730<JP/US> D07807<US>
EFFICACY    Antidote
COMMENT     Detoxifying agent for antineoplastic treatment
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 149003-01-0
            PubChem: 96024504
            LigandBox: D07807
ATOM        20
            1   N1x N    19.9500  -19.6700
            2   C5x C    19.9500  -18.2700
            3   C1x C    21.1400  -17.5700
            4   N1y N    22.4000  -18.2700
            5   C1x C    22.4000  -19.6700
            6   C5x C    21.1400  -20.3700
            7   O5x O    21.1400  -21.7700
            8   O5x O    18.7600  -17.5700
            9   C1b C    23.5900  -17.5700
            10  C1c C    24.7800  -18.2700
            11  N1y N    25.9700  -17.5700
            12  C1x C    25.9700  -16.1700
            13  C5x C    27.2300  -15.4700
            14  N1x N    28.4200  -16.1700
            15  C5x C    28.4200  -17.5700
            16  C1x C    27.2300  -18.2700
            17  O5x O    29.6100  -18.2700
            18  O5x O    27.2300  -14.0700
            19  C1a C    24.7800  -19.6700
            20  X   Cl   31.7100  -20.4400
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   15  17 2
            19   13  18 2
            20   10  19 1 #Up
///
ENTRY       D07808                      Drug
NAME        Dextromoramide tartrate;
            Palfium (TN)
FORMULA     C25H32N2O2. C4H6O6
EXACT_MASS  542.2628
MOL_WEIGHT  542.6206
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AC01
            Chemical structure group: DG00817
EFFICACY    Analgesic
COMMENT     Diphenylpropylamine derivative
INTERACTION  
DBLINKS     CAS: 2922-44-3
            PubChem: 96024505
            LigandBox: D07808
            NIKKAJI: J281.215K
ATOM        39
            1   C8x C    17.4233  -20.2203
            2   C8x C    17.4233  -21.5496
            3   C8x C    18.6127  -22.2493
            4   C8x C    19.8721  -21.5496
            5   C8y C    19.8721  -20.2203
            6   C8x C    18.6127  -19.5206
            7   C8x C    22.2510  -21.5496
            8   C8y C    22.2510  -20.2203
            9   C1d C    21.0615  -19.5206
            10  C8x C    23.3704  -22.2493
            11  C8x C    24.6298  -21.5496
            12  C8x C    24.6298  -20.2203
            13  C8x C    23.3704  -19.5206
            14  C1c C    22.3209  -18.8210
            15  C5a C    19.8722  -18.8210
            16  N1y N    19.8721  -17.3517
            17  C1b C    22.3210  -17.3517
            18  N1y N    23.4404  -16.5821
            19  C1x C    24.6998  -17.2817
            20  C1x C    25.9591  -16.5121
            21  O2x O    25.9592  -15.1128
            22  C1x C    24.6298  -14.4131
            23  C1x C    23.4404  -15.1827
            24  C1a C    23.7202  -18.7510
            25  C1x C    20.9916  -16.5121
            26  C1x C    20.5018  -15.1827
            27  C1x C    19.1025  -15.2527
            28  C1x C    18.7527  -16.5821
            29  O5a O    18.4029  -18.8210
            30  C6a C    29.0500  -18.6200
            31  C1c C    30.2624  -19.3200
            32  O6a O    27.8376  -19.3200
            33  O6a O    29.0500  -17.2200
            34  C1c C    31.4579  -18.6296
            35  O1a O    30.2625  -20.7198
            36  C6a C    32.6453  -19.3151
            37  O1a O    31.4580  -17.2203
            38  O6a O    33.8365  -18.6271
            39  O6a O    32.6455  -20.7198
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16    9  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   14  24 1 #Up
            27   16  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   16  28 1
            32   15  29 2
            33   30  31 1
            34   30  32 1
            35   30  33 2
            36   31  34 1
            37   31  35 1 #Up
            38   34  36 1
            39   34  37 1 #Up
            40   36  38 1
            41   36  39 2
///
ENTRY       D07809                      Drug
NAME        Dextropropoxyphene (INN);
            Propoxypene
FORMULA     C22H29NO2
EXACT_MASS  339.2198
MOL_WEIGHT  339.4712
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C07406
            ATC code: N02AC04
            Chemical structure group: DG00818
            Product (DG00818): D00482<US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Diphenylpropylamine derivative
            semi-synthetic opioids
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 469-62-5
            PubChem: 96024506
            ChEBI: 51173
            LigandBox: D07809
            NIKKAJI: J5.928E
ATOM        25
            1   C8x C    15.7997  -19.1502
            2   C8x C    16.4991  -20.4090
            3   C8x C    17.8977  -20.4090
            4   C8x C    18.5970  -19.1502
            5   C8y C    17.8977  -17.9613
            6   C8x C    16.4991  -17.9613
            7   C8x C    19.9957  -19.1502
            8   C8y C    20.6950  -17.9613
            9   C1b C    19.9957  -16.7726
            10  C1d C    18.5970  -16.7726
            11  C8x C    20.6950  -20.4090
            12  C8x C    22.0937  -20.4090
            13  C8x C    22.7930  -19.1502
            14  C8x C    22.0937  -17.9613
            15  O7a O    17.8977  -15.5837
            16  C7a C    16.4991  -15.5837
            17  C1b C    15.7997  -14.3949
            18  C1a C    14.4011  -14.3949
            19  O6a O    15.7997  -16.7726
            20  C1c C    19.2964  -15.5138
            21  C1a C    20.6950  -15.5138
            22  C1b C    18.5970  -14.3249
            23  N1c N    19.2964  -13.1361
            24  C1a C    20.6950  -13.1361
            25  C1a C    18.5970  -11.8773
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9    10   9 1 #Down
            10   10   5 1 #Up
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16   10  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21   10  20 1
            22   20  21 1 #Up
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
///
ENTRY       D07810                      Drug
NAME        Diacetylmorphine hydrochloride;
            Diamorphine hydrochloride;
            Heroin hydrochloride;
            Diamorphine (TN)
FORMULA     C21H23NO5. HCl
EXACT_MASS  405.1343
MOL_WEIGHT  405.872
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N07BC06
            Chemical structure group: DG01003
EFFICACY    Analgesic, Antitussive, Opioid receptor agonist
COMMENT     Opioid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 1502-95-0
            PubChem: 96024507
            LigandBox: D07810
            NIKKAJI: J281.212F
ATOM        28
            1   C1z C    16.6347  -16.8344
            2   C8y C    16.6347  -15.5020
            3   C1y C    15.4425  -17.5357
            4   C1y C    17.7568  -17.5357
            5   C1x C    17.7568  -16.2033
            6   C8y C    15.4425  -14.8708
            7   C8y C    17.7568  -14.8708
            8   O2x O    14.3905  -16.1331
            9   C1y C    15.4425  -18.8682
            10  C1y C    18.9490  -16.9046
            11  C2x C    17.7568  -18.8682
            12  C1x C    20.0711  -16.2033
            13  C8y C    15.4425  -13.4682
            14  C1x C    18.9490  -15.5020
            15  C8x C    17.7568  -13.4682
            16  C2x C    16.5646  -19.5695
            17  O7a O    14.2503  -19.5695
            18  N1y N    20.1412  -17.5357
            19  C8x C    16.6347  -12.8370
            20  O7a O    14.2503  -12.8370
            21  C7a C    13.0581  -18.8682
            22  C7a C    13.1282  -13.4682
            23  C1a C    11.9360  -19.4994
            24  O6a O    13.0581  -17.5357
            25  C1a C    11.9360  -12.8370
            26  O6a O    13.1282  -14.8708
            27  C1a C    21.5412  -17.5357
            28  X   Cl   25.2607  -18.9383
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26    6   8 1
            27   10  14 1
            28   11  16 2
            29   12  18 1
            30   15  19 2
            31   18  27 1
///
ENTRY       D07811                      Drug
NAME        Dibekacin (INN)
FORMULA     C18H37N5O8
EXACT_MASS  451.2642
MOL_WEIGHT  451.5151
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB09
            Chemical structure group: DG00611
            Product (DG00611): D01753<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 34493-98-6
            PubChem: 96024508
            ChEBI: 37945
            PDB-CCD: 84D
            LigandBox: D07811
            NIKKAJI: J94.714H
ATOM        31
            1   C1y C    18.1300  -19.9500
            2   C1y C    18.1300  -21.3500
            3   C1y C    19.3200  -22.0500
            4   C1y C    20.5100  -21.3500
            5   C1y C    20.5100  -19.9500
            6   O2x O    19.3200  -19.2500
            7   N1a N    19.3200  -23.4500
            8   O1a O    16.8700  -22.0500
            9   O1a O    21.7700  -22.0500
            10  O2a O    21.7700  -19.2500
            11  C1y C    22.9600  -18.5500
            12  C1y C    24.1500  -19.2500
            13  C1x C    25.3400  -18.4800
            14  C1y C    25.3400  -17.0800
            15  C1y C    24.1500  -16.4500
            16  C1y C    22.9600  -17.1500
            17  N1a N    24.1500  -20.6500
            18  N1a N    26.6000  -16.3800
            19  O2a O    24.1500  -15.0500
            20  O1a O    21.7000  -16.4500
            21  C1y C    25.3400  -14.2800
            22  O2x O    26.6000  -14.9800
            23  C1y C    27.7900  -14.2800
            24  C1x C    27.7900  -12.8800
            25  C1x C    26.5300  -12.1800
            26  C1y C    25.3400  -12.8800
            27  C1b C    28.9800  -14.9800
            28  N1a N    28.9800  -16.3800
            29  N1a N    24.1500  -12.2500
            30  C1b C    16.8700  -19.2500
            31  O1a O    15.6800  -19.9500
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4    11  12 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  11 1
            10    4   5 1
            11   12  17 1 #Up
            12    5   6 1
            13   14  18 1 #Up
            14    6   1 1
            15   15  19 1 #Down
            16   16  20 1 #Up
            17    3   7 1 #Up
            18   21  19 1 #Down
            19    2   8 1 #Down
            20    4   9 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  21 1
            27    5  10 1 #Down
            28   23  27 1 #Up
            29   27  28 1
            30   11  10 1 #Down
            31   26  29 1 #Down
            32    1  30 1 #Up
            33   30  31 1
///
ENTRY       D07812                      Drug
NAME        Dibenzepin (INN)
FORMULA     C18H21N3O
EXACT_MASS  295.1685
MOL_WEIGHT  295.3788
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA08
            Chemical structure group: DG00933
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 4498-32-2
            PubChem: 96024509
            LigandBox: D07812
            NIKKAJI: J8.740H
ATOM        22
            1   C5x C    22.4700  -18.2700
            2   C8y C    21.6300  -17.1500
            3   C8y C    21.9800  -15.8200
            4   N1y N    23.2400  -15.2600
            5   N1y N    23.8700  -18.3400
            6   C8y C    24.5000  -15.8900
            7   C8y C    24.7800  -17.2200
            8   C8x C    20.9300  -14.8400
            9   C8x C    19.6000  -15.2600
            10  C8x C    19.2500  -16.5900
            11  C8x C    20.3000  -17.5700
            12  C8x C    26.1100  -17.6400
            13  C8x C    27.1600  -16.7300
            14  C8x C    26.8800  -15.4000
            15  C8x C    25.5500  -14.9100
            16  C1a C    23.2400  -13.8600
            17  O5x O    21.7700  -19.4600
            18  C1b C    24.5700  -19.5300
            19  C1b C    25.9700  -19.5300
            20  N1c N    26.6700  -20.7900
            21  C1a C    28.0700  -20.7900
            22  C1a C    25.9000  -21.9800
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19    1  17 2
            20    5  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D07813                      Drug
NAME        Dibrompropamidine isetionate;
            Brolene (TN)
FORMULA     C17H18Br2N4O2. (C2H6O4S)2
EXACT_MASS  719.977
MOL_WEIGHT  722.4217
REMARK      ATC code: D08AC01 S01AX14
            Chemical structure group: DG00423
EFFICACY    Antiseptic (topical)
COMMENT     Amidines
DBLINKS     CAS: 614-87-9
            PubChem: 96024510
            LigandBox: D07813
            NIKKAJI: J244.679K J263.254C
ATOM        39
            1   C8x C    14.4200  -18.2700
            2   C8y C    14.4200  -16.8700
            3   C8x C    15.6100  -16.1700
            4   C8x C    16.8700  -16.8700
            5   C8y C    16.8700  -18.2700
            6   C8y C    15.6100  -18.9700
            7   O2a O    18.0600  -18.9700
            8   C1b C    19.3200  -18.2700
            9   C1b C    20.5100  -18.9700
            10  C1b C    21.7000  -18.2700
            11  O2a O    22.9600  -18.9700
            12  C8y C    24.1500  -18.2700
            13  C8x C    24.1500  -16.8700
            14  C8x C    25.3400  -16.1700
            15  C8y C    26.6000  -16.8700
            16  C8x C    26.6000  -18.2700
            17  C8y C    25.3400  -18.9700
            18  C2c C    27.8600  -16.1700
            19  N1a N    29.0500  -16.8700
            20  C2c C    13.2300  -16.1700
            21  N1a N    12.0400  -16.8700
            22  X   Br   15.6100  -20.3700
            23  X   Br   25.3400  -20.3700
            24  N2a N    13.2300  -14.7700
            25  N2a N    27.8600  -14.7700
            26  S4a S    35.9800  -19.7400
            27  O1d O    35.9800  -21.1400
            28  O1d O    35.9800  -18.3400
            29  C1b C    34.5800  -19.7400
            30  O1d O    37.3800  -19.7400
            31  C1b C    33.8800  -18.4800
            32  O1a O    32.4800  -18.4800
            33  S4a S    35.9800  -19.7400
            34  O1d O    35.9800  -21.1400
            35  O1d O    35.9800  -18.3400
            36  C1b C    34.5800  -19.7400
            37  C1b C    33.8800  -18.4800
            38  O1a O    32.4800  -18.4800
            39  O1d O    37.3800  -19.7400
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21    2  20 1
            22   20  21 1
            23    6  22 1
            24   17  23 1
            25   20  24 2
            26   18  25 2
            27   26  27 2
            28   26  28 2
            29   26  29 1
            30   26  30 1
            31   29  31 1
            32   31  32 1
            33   33  34 2
            34   33  35 2
            35   33  36 1
            36   33  39 1
            37   36  37 1
            38   37  38 1
BRACKET     1    31.1500  -21.7700   31.1500  -17.0800
            1    38.9200  -17.0800   38.9200  -21.7700
            1  2
  ORIGINAL  1   26  27  28  29  31  32  30
  REPEAT    1   33  34  35  36  37  38  39
///
ENTRY       D07814                      Drug
NAME        Dichlorisone (INN)
FORMULA     C21H26Cl2O4
EXACT_MASS  412.1208
MOL_WEIGHT  413.3347
REMARK      Chemical structure group: DG02936
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
COMMENT     Adrenal cortex hormone
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 7008-26-6
            PubChem: 96024511
            LigandBox: D07814
            NIKKAJI: J8.880C
ATOM        27
            1   C2x C    20.5974  -20.0083
            2   C5x C    20.5974  -21.3760
            3   C2x C    21.7819  -22.0599
            4   C2y C    22.9665  -21.3760
            5   C1z C    22.9665  -20.0083
            6   C2x C    21.7819  -19.3244
            7   C1x C    24.1510  -22.0599
            8   C1x C    25.3355  -21.3760
            9   C1y C    25.3355  -20.0083
            10  C1z C    24.1510  -19.3244
            11  C1y C    26.5201  -19.3244
            12  C1z C    26.5201  -17.9566
            13  C1x C    25.3355  -17.2727
            14  C1y C    24.1510  -17.9566
            15  C1x C    28.8891  -19.3244
            16  C1x C    28.8891  -17.9566
            17  C1z C    27.7046  -17.2727
            18  O5x O    19.4129  -22.0599
            19  C1a C    22.9665  -18.6405
            20  C1a C    26.5201  -16.5888
            21  C5a C    27.7046  -15.9049
            22  C1b C    28.8931  -15.2188
            23  O5a O    26.5240  -15.2233
            24  O1a O    28.8891  -16.5888
            25  X   Cl   22.9685  -17.2739
            26  X   Cl   24.1510  -20.6921
            27  O1a O    28.8931  -13.8510
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1
            25   21  22 1
            26   21  23 2
            27   17  24 1 #Down
            28   14  25 1 #Up
            29   10  26 1 #Down
            30   22  27 1
///
ENTRY       D07815                      Drug
NAME        Dichlorisone acetate;
            Dichlorisone 21-acetate;
            Dermaren (TN)
FORMULA     C23H28Cl2O5
EXACT_MASS  454.1314
MOL_WEIGHT  455.3714
REMARK      Chemical structure group: DG02936
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
COMMENT     Adrenal cortex hormone
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 79-61-8
            PubChem: 96024512
            LigandBox: D07815
            NIKKAJI: J4.236F
ATOM        30
            1   C2x C    21.5600  -21.4200
            2   C5x C    21.5600  -22.7500
            3   C2x C    22.7500  -23.4500
            4   C2y C    23.9400  -22.7500
            5   C1z C    23.9400  -21.4200
            6   C2x C    22.7500  -20.7200
            7   C1x C    25.1300  -23.4500
            8   C1x C    26.3200  -22.7500
            9   C1y C    26.3200  -21.4200
            10  C1z C    25.1300  -20.7200
            11  C1y C    27.5100  -20.7200
            12  C1z C    27.5100  -19.3900
            13  C1x C    26.3200  -18.6900
            14  C1y C    25.1300  -19.3900
            15  C1x C    29.8900  -20.7200
            16  C1x C    29.8900  -19.3900
            17  C1z C    28.7000  -18.6900
            18  O5x O    20.3700  -23.4500
            19  C1a C    23.9400  -20.0200
            20  C1a C    27.5100  -17.9900
            21  C5a C    28.7000  -17.2900
            22  C1b C    29.8900  -16.5900
            23  O5a O    27.5100  -16.5900
            24  O1a O    30.0300  -18.2700
            25  X   Cl   23.9400  -18.6900
            26  X   Cl   25.1300  -22.1200
            27  O7a O    31.1081  -17.2801
            28  C7a C    32.2895  -16.5850
            29  C1a C    33.4949  -17.2680
            30  O6a O    32.2781  -15.1900
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1
            25   21  22 1
            26   21  23 2
            27   17  24 1 #Down
            28   14  25 1 #Up
            29   10  26 1 #Down
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D07816                      Drug
NAME        Diclofenac (USAN/INN);
            Solaraze (TN);
            Zorvolex (TN)
FORMULA     C14H11Cl2NO2
EXACT_MASS  295.0167
MOL_WEIGHT  296.1486
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      Same as: C01690
            ATC code: D11AX18 M01AB05 M02AA15 S01BC03
            Chemical structure group: DG00441
            Product (DG00441): D07816<US> D00903<US> D00904<JP/US> D07818<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376]
DBLINKS     CAS: 15307-86-5
            PubChem: 96024513
            ChEBI: 47381
            PDB-CCD: DIF
            LigandBox: D07816
            NIKKAJI: J8.557J
ATOM        19
            1   C8x C    22.4000  -19.3200
            2   C8x C    22.4000  -20.7200
            3   C8x C    23.5900  -21.4200
            4   C8x C    24.7800  -20.7200
            5   C8y C    24.7800  -19.3200
            6   C8y C    23.5900  -18.6200
            7   C1b C    26.0400  -18.6200
            8   C6a C    27.2300  -19.2500
            9   O6a O    28.4200  -18.6200
            10  O6a O    27.2300  -20.7200
            11  N1b N    23.5900  -17.2200
            12  C8y C    22.3300  -16.5200
            13  C8y C    22.3300  -15.1200
            14  C8x C    21.1400  -14.4200
            15  C8x C    19.9500  -15.1200
            16  C8x C    19.9500  -16.5200
            17  C8y C    21.1400  -17.2200
            18  X   Cl   23.5900  -14.4200
            19  X   Cl   21.1400  -18.6200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   17  19 1
///
ENTRY       D07817                      Drug
NAME        Diclofenac diethylamine;
            Voltaren Emulgel (TN)
FORMULA     C14H11Cl2NO2. C4H11N
EXACT_MASS  368.1058
MOL_WEIGHT  369.2855
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      ATC code: D11AX18 M01AB05 M02AA15 S01BC03
            Chemical structure group: DG00441
            Product (DG00441): D07816<US> D00903<US> D00904<JP/US> D07818<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376]
DBLINKS     CAS: 78213-16-8
            PubChem: 96024514
            LigandBox: D07817
            NIKKAJI: J667.660J
ATOM        24
            1   C8x C    15.4000  -19.3200
            2   C8x C    15.4000  -20.7200
            3   C8x C    16.5900  -21.4200
            4   C8x C    17.7800  -20.7200
            5   C8y C    17.7800  -19.3200
            6   C8y C    16.5900  -18.6200
            7   C1b C    19.0400  -18.6200
            8   C6a C    20.2300  -19.2500
            9   O6a O    21.4200  -18.6200
            10  O6a O    20.2300  -20.7200
            11  N1b N    16.5900  -17.2200
            12  C8y C    15.3300  -16.5200
            13  C8y C    15.3300  -15.1200
            14  C8x C    14.1400  -14.4200
            15  C8x C    12.9500  -15.1200
            16  C8x C    12.9500  -16.5200
            17  C8y C    14.1400  -17.2200
            18  X   Cl   16.5900  -14.4200
            19  X   Cl   14.1400  -18.6200
            20  C1a C    26.8100  -17.9200
            21  C1b C    28.0224  -17.2200
            22  N1b N    29.2349  -17.9200
            23  C1b C    30.4473  -17.2200
            24  C1a C    31.6597  -17.9200
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   17  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
///
ENTRY       D07818                      Drug
NAME        Diclofenac hydroxyethylpyrrolidine;
            Diclofenac epolamine;
            Flector (TN)
FORMULA     C14H11Cl2NO2. C6H13NO
EXACT_MASS  410.1164
MOL_WEIGHT  411.3222
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      ATC code: D11AX18 M01AB05 M02AA15 S01BC03
            Chemical structure group: DG00441
            Product (DG00441): D07816<US> D00903<US> D00904<JP/US> D07818<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376]
DBLINKS     CAS: 119623-66-4
            PubChem: 96024515
            LigandBox: D07818
ATOM        27
            1   C8x C    17.4300  -19.3900
            2   C8x C    17.4300  -20.7900
            3   C8x C    18.6200  -21.4900
            4   C8x C    19.8800  -20.7900
            5   C8y C    19.8800  -19.3900
            6   C8y C    18.6200  -18.6900
            7   C1b C    21.1400  -18.6900
            8   C6a C    22.3300  -19.3200
            9   O6a O    23.5200  -18.6900
            10  O6a O    22.3300  -20.7900
            11  N1b N    18.6200  -17.2200
            12  C8y C    17.3600  -16.5200
            13  C8y C    17.3600  -15.1200
            14  C8x C    16.1700  -14.4200
            15  C8x C    14.9800  -15.1200
            16  C8x C    14.9800  -16.5200
            17  C8y C    16.1700  -17.2200
            18  X   Cl   18.6200  -14.4200
            19  X   Cl   16.1700  -18.6900
            20  C1x C    28.7605  -19.0933
            21  C1x C    29.1683  -20.4326
            22  C1x C    30.5680  -20.4587
            23  C1x C    31.0254  -19.1355
            24  N1y N    29.9083  -18.2916
            25  C1b C    29.9083  -16.8916
            26  C1b C    31.1161  -16.1942
            27  O1a O    32.3429  -16.9029
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   17  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
///
ENTRY       D07819                      Drug
NAME        Diclofenac calcium;
            Voltaren Actingo Extra (TN)
FORMULA     C28H20CaCl4N2O4
EXACT_MASS  627.9803
MOL_WEIGHT  630.3594
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01898  Anti-inflammatory drug, phenylacetic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
            Transporter inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      ATC code: D11AX18 M01AB05 M02AA15 S01BC03
            Chemical structure group: DG00441
            Product (DG00441): D07816<US> D00903<US> D00904<JP/US> D07818<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376]
DBLINKS     CAS: 88170-10-9
            PubChem: 96024516
ATOM        39
            1   C8x C    21.8400  -30.2400
            2   C8x C    21.8400  -31.5700
            3   C8x C    23.0300  -32.2700
            4   C8x C    24.2900  -31.5700
            5   C8y C    24.2900  -30.2400
            6   C8y C    23.0300  -29.5400
            7   C1b C    25.4800  -29.5400
            8   C7a C    26.6700  -30.1700
            9   O7a O    27.8600  -29.5400
            10  O6a O    26.6700  -31.5700
            11  N1b N    23.0300  -28.0700
            12  C8y C    21.7700  -27.3700
            13  C8y C    21.7700  -25.9700
            14  C8x C    20.5800  -25.2700
            15  C8x C    19.3900  -25.9700
            16  C8x C    19.3900  -27.3700
            17  C8y C    20.5800  -28.0700
            18  X   Cl   23.0300  -25.2700
            19  X   Cl   20.5800  -29.5400
            20  Z   Ca   29.1900  -30.6600
            21  O7a O    30.5200  -29.5400
            22  C8y C    34.1600  -30.2400
            23  C8x C    34.1600  -31.6400
            24  C8x C    35.3500  -32.3400
            25  C8x C    36.6100  -31.6400
            26  C8x C    36.6100  -30.2400
            27  C8y C    35.3500  -29.5400
            28  C1b C    32.9700  -29.5400
            29  C7a C    31.7100  -30.2400
            30  N1b N    35.3500  -28.1400
            31  C8y C    36.6100  -27.4400
            32  C8y C    37.8000  -28.1400
            33  C8x C    39.1300  -27.5100
            34  C8x C    39.0600  -26.1100
            35  C8x C    37.8000  -25.3400
            36  C8y C    36.6100  -26.0400
            37  X   Cl   35.4200  -25.3400
            38  X   Cl   37.8000  -29.5400
            39  O6a O    31.7100  -31.6400
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   17  19 1
            21    9  20 1
            22   20  21 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   22  28 1
            30   28  29 1
            31   29  21 1
            32   27  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
            40   36  37 1
            41   32  38 1
            42   29  39 2
///
ENTRY       D07820                      Drug
NAME        Dicycloverine (INN);
            Dicyclomine;
            Dicymine (TN)
FORMULA     C19H35NO2
EXACT_MASS  309.2668
MOL_WEIGHT  309.4867
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C06951
            ATC code: A03AA07
            Chemical structure group: DG00032
            Product (DG00032): D00717<US>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
INTERACTION  
DBLINKS     CAS: 77-19-0
            PubChem: 96024517
            ChEBI: 4514
            LigandBox: D07820
            NIKKAJI: J4.195E
ATOM        22
            1   C7a C    25.2700  -18.1300
            2   O7a O    24.0800  -17.3600
            3   O6a O    25.2700  -19.4600
            4   C1b C    22.8900  -18.1300
            5   C1b C    21.7000  -17.4300
            6   N1c N    20.5800  -18.1300
            7   C1b C    19.3900  -17.4300
            8   C1b C    20.5800  -19.4600
            9   C1a C    18.2000  -18.1300
            10  C1a C    19.3900  -20.1600
            11  C1z C    26.4600  -17.4300
            12  C1y C    27.7200  -18.2000
            13  C1x C    27.7200  -19.6000
            14  C1x C    28.9100  -20.3700
            15  C1x C    30.1700  -19.6700
            16  C1x C    30.1700  -18.2700
            17  C1x C    28.9800  -17.5000
            18  C1x C    27.7200  -16.7300
            19  C1x C    27.7900  -15.3300
            20  C1x C    26.6000  -14.6300
            21  C1x C    25.3400  -15.2600
            22  C1x C    25.2700  -16.7300
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   11  22 1
///
ENTRY       D07821                      Drug
NAME        Dihexyverine (INN)
FORMULA     C20H35NO2
EXACT_MASS  321.2668
MOL_WEIGHT  321.4974
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA08
            Chemical structure group: DG00033
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 561-77-3
            PubChem: 96024518
            LigandBox: D07821
            NIKKAJI: J6.497A
ATOM        23
            1   C7a C    27.3700  -18.5500
            2   O7a O    26.1800  -17.7800
            3   O6a O    27.3700  -19.8800
            4   C1b C    25.0600  -18.5500
            5   C1b C    23.8700  -17.8500
            6   N1y N    22.6800  -18.5500
            7   C1x C    21.4900  -17.8500
            8   C1x C    22.6800  -19.8800
            9   C1x C    20.3700  -18.5500
            10  C1x C    21.4900  -20.5800
            11  C1z C    28.6300  -17.8500
            12  C1y C    29.8900  -18.6200
            13  C1x C    29.8900  -20.0200
            14  C1x C    31.0800  -20.7200
            15  C1x C    32.3400  -20.0900
            16  C1x C    32.3400  -18.6900
            17  C1x C    31.1500  -17.9200
            18  C1x C    29.8900  -17.1500
            19  C1x C    29.9600  -15.7500
            20  C1x C    28.7000  -14.9800
            21  C1x C    27.4400  -15.6800
            22  C1x C    27.4400  -17.0800
            23  C1x C    20.3700  -19.9500
BOND        25
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   11  22 1
            24    9  23 1
            25   23  10 1
///
ENTRY       D07822                      Drug
NAME        Didecyldimethylammonium chloride;
            Alfa Bergamon (TN)
FORMULA     C22H48N. Cl
EXACT_MASS  361.3475
MOL_WEIGHT  362.0762
REMARK      Same as: C15436
            ATC code: D08AJ06
EFFICACY    Antiseptic
COMMENT     Quaternary ammonium compound
DBLINKS     CAS: 7173-51-5
            PubChem: 96024519
            ChEBI: 79935
            LigandBox: D07822
            NIKKAJI: J231.523H
ATOM        24
            1   C1b C    13.4400  -17.9200
            2   C1b C    14.6300  -17.2200
            3   C1b C    15.8200  -17.9200
            4   C1b C    17.0100  -17.2200
            5   C1b C    18.2000  -17.9200
            6   C1b C    19.3900  -17.2200
            7   C1b C    20.5800  -17.9200
            8   C1b C    21.7700  -17.2200
            9   C1b C    23.0300  -17.9200
            10  N1d N    24.2200  -17.2200 #+
            11  C1b C    25.4100  -17.9200
            12  C1b C    26.6000  -17.2200
            13  C1b C    27.7900  -17.9200
            14  C1b C    28.9800  -17.2200
            15  C1b C    30.1700  -17.9200
            16  C1b C    31.3600  -17.2200
            17  C1b C    32.5500  -17.9200
            18  C1b C    33.7400  -17.2200
            19  C1b C    34.9300  -17.9200
            20  C1a C    12.2500  -17.2200
            21  C1a C    36.1200  -17.2200
            22  C1a C    25.2000  -16.0300
            23  C1a C    23.1700  -16.1000
            24  X   Cl   24.0800  -19.8100 #-
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    1  20 1
            20   19  21 1
            21   10  22 1
            22   10  23 1
///
ENTRY       D07823                      Drug
NAME        Diethazine (INN)
FORMULA     C18H22N2S
EXACT_MASS  298.1504
MOL_WEIGHT  298.4457
REMARK      Chemical structure group: DG01921
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
DBLINKS     CAS: 60-91-3
            PubChem: 96024520
            LigandBox: D07823
            NIKKAJI: J4.810K
ATOM        21
            1   C8y C    25.3400  -19.3200
            2   C8y C    25.3400  -20.7200
            3   C8x C    26.5300  -21.4200
            4   C8x C    27.7900  -20.7200
            5   C8x C    27.7900  -19.3200
            6   C8x C    26.5300  -18.6200
            7   N1y N    24.1500  -18.6200
            8   C8y C    22.8900  -19.3200
            9   C8y C    22.8900  -20.7200
            10  S2x S    24.1500  -21.4200
            11  C8x C    21.7000  -18.6200
            12  C8x C    20.5100  -19.3200
            13  C8x C    20.5100  -20.7200
            14  C8x C    21.7000  -21.4200
            15  C1b C    24.1500  -17.2200
            16  C1b C    25.3400  -16.5200
            17  N1c N    25.3400  -15.1200
            18  C1b C    26.5300  -14.4200
            19  C1b C    24.1500  -14.4200
            20  C1a C    27.7900  -15.1200
            21  C1a C    22.9600  -15.1200
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   18  20 1
            23   19  21 1
///
ENTRY       D07824                      Drug
NAME        Diethylamine salicylate;
            Algesal (TN)
FORMULA     C7H5O3. C4H12N
EXACT_MASS  211.1208
MOL_WEIGHT  211.2576
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 4419-92-5
            PubChem: 96024521
            LigandBox: D07824
            NIKKAJI: J220.263H
ATOM        15
            1   C8x C    12.2500  -18.9000
            2   C8x C    12.2500  -20.3000
            3   C8x C    13.4624  -21.0000
            4   C8x C    14.6749  -20.3000
            5   C8y C    14.6749  -18.9000
            6   C8y C    13.4624  -18.2000
            7   O1a O    15.9060  -18.1890
            8   C6a C    13.4624  -16.8002
            9   O6a O    12.2332  -16.0903
            10  O6a O    14.6580  -16.1098 #-
            11  C1a C    19.8100  -18.3400
            12  C1b C    21.0224  -17.6400
            13  N1b N    22.2349  -18.3400 #+
            14  C1b C    23.4473  -17.6400
            15  C1a C    24.6597  -18.3400
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     8   9 2
            10    8  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       D07825                      Drug
NAME        Diethylcarbamazine (INN);
            Camin (TN)
FORMULA     C10H21N3O
EXACT_MASS  199.1685
MOL_WEIGHT  199.2932
REMARK      Same as: C07968
            ATC code: P02CB02
            Chemical structure group: DG01024
            Product (DG01024): D00803<JP>
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
DBLINKS     CAS: 90-89-1
            PubChem: 96024522
            ChEBI: 4527
            LigandBox: D07825
            NIKKAJI: J4.329J
ATOM        14
            1   N1y N    23.5200  -17.9200
            2   C5a C    24.7800  -17.2200
            3   C1x C    23.5200  -19.3200
            4   C1x C    22.3300  -17.2200
            5   N1c N    25.9700  -17.9200
            6   O5a O    24.7800  -15.8200
            7   C1x C    22.3300  -20.0200
            8   C1x C    21.1400  -17.9200
            9   C1b C    25.9700  -19.3200
            10  C1b C    27.1600  -17.2200
            11  N1y N    21.1400  -19.3200
            12  C1a C    27.1600  -20.0200
            13  C1a C    28.4200  -17.9200
            14  C1a C    19.8800  -20.0200
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8  11 1
///
ENTRY       D07826                      Drug
NAME        Hexestrol diphosphate sodium;
            Diethylstilbestrol diphosphate tetrasodium salt;
            Stilphostrol (TN)
FORMULA     C18H18O8P2. 4Na
EXACT_MASS  516.0068
MOL_WEIGHT  516.2373
CLASS       Hormonal agent
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CB02 G03CC05 L02AA01 L02AA04
            Chemical structure group: DG00466
EFFICACY    Antineoplastic, Estrogen receptor agonist
COMMENT     Active form of prodrug: Diethylstilbestrol [DR:D00577]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 4719-75-9
            PubChem: 96024523
            LigandBox: D07826
ATOM        32
            1   C2c C    24.2200  -17.2900
            2   C2c C    24.2200  -18.6900
            3   C8y C    22.9600  -16.5900
            4   C1b C    25.4100  -16.5900
            5   C8y C    25.4100  -19.3900
            6   C1b C    22.9600  -19.3900
            7   C8x C    21.7700  -17.2900
            8   C8x C    22.9600  -15.1900
            9   C1a C    26.6000  -17.2900
            10  C8x C    25.4100  -20.7900
            11  C8x C    26.6000  -18.6900
            12  C1a C    21.7700  -18.6900
            13  C8x C    20.5100  -16.5900
            14  C8x C    21.7700  -14.4900
            15  C8x C    26.6000  -21.4900
            16  C8x C    27.8600  -19.3900
            17  C8y C    20.5100  -15.1900
            18  C8y C    27.8600  -20.7900
            19  O2b O    19.3200  -14.4900
            20  O2b O    29.0500  -21.4900
            21  P1b P    18.1300  -15.1900
            22  P1b P    30.2400  -20.7900
            23  O1c O    16.8700  -15.8900
            24  O1c O    17.4300  -13.9300 #-
            25  O1c O    18.8300  -16.3800 #-
            26  O1c O    31.5000  -20.0900
            27  O1c O    29.5400  -19.6000 #-
            28  O1c O    30.9400  -21.9800 #-
            29  Z   Na   16.6600  -11.8300 #+
            30  Z   Na   16.3800  -17.9900 #+
            31  Z   Na   30.3800  -17.5700 #+
            32  Z   Na   30.4500  -24.0800 #+
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   14  17 1
            23   16  18 1
            24   21  23 2
            25   21  24 1
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   22  28 1
///
ENTRY       D07827                      Drug
NAME        Diflorasone (INN);
            Murode (TN)
FORMULA     C22H28F2O5
EXACT_MASS  410.1905
MOL_WEIGHT  410.4515
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC10
            Chemical structure group: DG00418
            Product (DG00418): D01327<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 2557-49-5
            PubChem: 96024524
            ChEBI: 59750
            LigandBox: D07827
            NIKKAJI: J7.614G
ATOM        29
            1   C1z C    26.1100  -16.8700
            2   C1z C    24.9200  -17.5700
            3   C1y C    27.2300  -17.5700
            4   C5a C    26.1100  -15.0500
            5   C1y C    24.9200  -18.9000
            6   C1x C    23.8000  -16.8700
            7   C1a C    24.9200  -16.1700
            8   C1x C    27.2300  -18.9000
            9   C1b C    24.9900  -14.3500
            10  O5a O    27.3000  -14.4200
            11  C1y C    23.8000  -19.5300
            12  C1y C    22.6100  -17.5000
            13  O1a O    23.8000  -15.0500
            14  C1z C    22.6100  -18.8300
            15  C1x C    23.8000  -20.8600
            16  O1a O    21.4900  -16.8700
            17  C1z C    21.4900  -19.5300
            18  X   F    22.6100  -20.1600
            19  C1y C    22.6100  -21.4900
            20  C2y C    21.4900  -20.8600
            21  C2x C    20.3000  -18.8300
            22  C1a C    21.4900  -18.2000
            23  C2x C    20.3000  -21.4900
            24  C2x C    19.1800  -19.5300
            25  C5x C    19.1800  -20.8600
            26  O5x O    17.9900  -21.4900
            27  C1a C    28.6300  -17.5700
            28  X   F    22.6100  -22.8900
            29  O1a O    27.3224  -16.1700
BOND        32
            1     1   4 1 #Up
            2     2   5 1
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     4   9 1
            7     4  10 2
            8     5  11 1
            9     6  12 1
            10    9  13 1
            11   11  14 1
            12   11  15 1
            13   12  16 1 #Up
            14   14  17 1
            15   14  18 1 #Down
            16   15  19 1
            17   17  20 1
            18   17  21 1
            19   17  22 1 #Up
            20   20  23 2
            21   21  24 2
            22   23  25 1
            23   25  26 2
            24    5   8 1
            25   12  14 1
            26   19  20 1
            27   24  25 1
            28    3  27 1 #Up
            29    1   2 1
            30    1   3 1
            31   19  28 1 #Down
            32    1  29 1 #Down
///
ENTRY       D07828                      Drug
NAME        Difloxacin (INN);
            Marbocyl (TN)
FORMULA     C21H19F2N3O3
EXACT_MASS  399.1394
MOL_WEIGHT  399.3907
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C11234
            Chemical structure group: DG01228
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 98106-17-3
            PubChem: 96024525
            ChEBI: 4537
            LigandBox: D07828
            NIKKAJI: J22.039F
ATOM        29
            1   C8y C    25.3400  -16.5900
            2   C8y C    25.3400  -15.1900
            3   N4y N    26.5300  -17.2900
            4   C8x C    24.0800  -17.2900
            5   C8y C    26.5300  -14.4900
            6   C8x C    24.0800  -14.4900
            7   C8x C    27.7900  -16.5900
            8   C8y C    26.5300  -18.6900
            9   C8y C    22.8900  -16.5900
            10  C8y C    27.7900  -15.1900
            11  O5x O    26.5300  -13.0900
            12  C8y C    22.8900  -15.1900
            13  N1y N    21.7000  -17.2200
            14  C6a C    28.9800  -14.4900
            15  X   F    21.7000  -14.4900
            16  C1x C    20.4400  -16.5200
            17  C1x C    21.7000  -18.6200
            18  O6a O    30.2400  -15.1900
            19  O6a O    28.9800  -13.0200
            20  C1x C    19.2500  -17.2200
            21  C1x C    20.4400  -19.3200
            22  N1y N    19.2500  -18.6200
            23  C8x C    25.3400  -19.3900
            24  C8x C    25.3400  -20.7900
            25  C8y C    26.6000  -21.4900
            26  C8x C    27.7900  -20.7900
            27  C8x C    27.7900  -19.3900
            28  X   F    26.6000  -22.8900
            29  C1a C    18.0600  -19.3200
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   20  22 1
            22    7  10 2
            23    9  12 1
            24   21  22 1
            25    8  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30    8  27 1
            31   25  28 1
            32   22  29 1
///
ENTRY       D07829                      Drug
NAME        Diflubenzuron
FORMULA     C14H9ClF2N2O2
EXACT_MASS  310.0321
MOL_WEIGHT  310.6833
REMARK      Same as: C14427
EFFICACY    Insecticide (veterinary), Chitin synthesis inhibitor
COMMENT     Benzoyl phenylurea derivative
            veterinary medicine
DBLINKS     CAS: 35367-38-5
            PubChem: 96024526
            ChEBI: 34703
            LigandBox: D07829
            NIKKAJI: J1.888K
ATOM        21
            1   C8x C    12.5300  -17.9200
            2   C8x C    22.2600  -16.5200
            3   C8x C    21.0700  -14.4200
            4   C8x C    13.7900  -18.6200
            5   C8x C    12.5300  -16.5200
            6   C8x C    23.4500  -15.8200
            7   C8x C    22.2600  -13.7200
            8   C8y C    14.9800  -16.5200
            9   C8y C    21.0700  -15.8200
            10  C8y C    14.9800  -17.9200
            11  C8y C    13.7900  -15.8200
            12  C8y C    23.4500  -14.4200
            13  C5a C    16.1700  -15.8200
            14  C5a C    18.6200  -15.8200
            15  N1b N    19.8100  -16.5200
            16  N1b N    17.4300  -16.5200
            17  O5a O    16.1700  -14.4200
            18  O5a O    18.6200  -14.4200
            19  X   F    16.1700  -18.6200
            20  X   F    13.7900  -14.4200
            21  X   Cl   24.7100  -13.7200
BOND        22
            1     1   4 2
            2     1   5 1
            3     2   6 2
            4     2   9 1
            5     3   7 1
            6     3   9 2
            7     4  10 1
            8     5  11 2
            9     6  12 1
            10    7  12 2
            11    8  10 2
            12    8  11 1
            13    8  13 1
            14    9  15 1
            15   10  19 1
            16   11  20 1
            17   12  21 1
            18   13  16 1
            19   13  17 2
            20   14  15 1
            21   14  16 1
            22   14  18 2
///
ENTRY       D07830                      Drug
NAME        Dihydralazine sulfate;
            Dihydralazine hydrogen sulfate;
            Nepresol (TN)
FORMULA     C8H10N6. H2SO4
EXACT_MASS  288.0641
MOL_WEIGHT  288.2837
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      ATC code: C02DB01
            Chemical structure group: DG00260
EFFICACY    Antihypertensive, Vasodilator (peripheric)
COMMENT     Hydrazinophthalazine derivative
INTERACTION  
DBLINKS     CAS: 7327-87-9
            PubChem: 96024527
            LigandBox: D07830
            NIKKAJI: J220.363D
ATOM        19
            1   C8x C    14.0000  -17.1500
            2   C8x C    14.0000  -18.5500
            3   C8x C    15.1900  -19.2500
            4   C8y C    16.4500  -18.5500
            5   C8y C    16.4500  -17.1500
            6   C8x C    15.1900  -16.5200
            7   C8y C    17.6400  -19.2500
            8   N5x N    18.8300  -18.5500
            9   N5x N    18.8300  -17.1500
            10  C8y C    17.6400  -16.5200
            11  N1b N    17.6400  -15.1200
            12  N1b N    17.6400  -20.6500
            13  N1a N    18.8300  -14.4200
            14  N1a N    18.9000  -21.4200
            15  S4a S    25.1300  -17.5700
            16  O1d O    25.1300  -16.1700
            17  O1d O    25.1300  -18.9700
            18  O1d O    26.5300  -17.5700
            19  O1d O    23.7300  -17.5700
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14   11  13 1
            15   12  14 1
            16   15  16 2
            17   15  17 2
            18   15  18 1
            19   15  19 1
///
ENTRY       D07831                      Drug
NAME        Dihydrocodeine (INN);
            Remedacen (TN)
FORMULA     C18H23NO3
EXACT_MASS  301.1678
MOL_WEIGHT  301.3801
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: N02AA08
            Chemical structure group: DG00814
            Product (DG00814): D01481<JP>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 125-28-0
            PubChem: 96024528
            LigandBox: D07831
            NIKKAJI: J5.368F
ATOM        22
            1   C1z C    23.5200  -18.5500
            2   C8y C    23.5200  -17.2900
            3   C1y C    24.6400  -19.2500
            4   C1y C    22.4000  -19.2500
            5   C1x C    24.4300  -17.6400
            6   C8y C    22.4000  -16.6600
            7   C8y C    24.6400  -16.6600
            8   C1y C    25.7600  -18.6200
            9   C1x C    24.6400  -20.5100
            10  O2x O    21.1400  -17.9200
            11  C1y C    22.4000  -20.5100
            12  C1x C    26.8800  -17.6400
            13  C8y C    22.4000  -15.3300
            14  C1x C    25.7600  -17.2900
            15  C8x C    24.6400  -15.3300
            16  N1y N    26.8800  -19.2500
            17  C1x C    23.5200  -21.2100
            18  C8x C    23.5200  -14.7000
            19  O2a O    21.2800  -14.7000
            20  O1a O    21.2800  -21.2100
            21  C1a C    20.0900  -15.4000
            22  C1a C    28.2800  -19.2500
BOND        26
            1     4  10 1 #Down
            2     4  11 1
            3     5  12 1
            4     6  13 2
            5     7  14 1
            6     7  15 1
            7     8  16 1 #Up
            8     9  17 1
            9    13  18 1
            10   13  19 1
            11    6  10 1
            12    8  14 1
            13   11  17 1
            14   12  16 1
            15   15  18 2
            16   11  20 1 #Down
            17    1   2 1
            18    1   3 1
            19    1   4 1
            20    1   5 1 #Up
            21    2   6 1
            22    2   7 2
            23    3   8 1
            24    3   9 1
            25   19  21 1
            26   16  22 1
///
ENTRY       D07832                      Drug
NAME        Dihydrocodeine thiocyanate;
            Paracodin (TN)
FORMULA     C18H23NO3. CHNS
EXACT_MASS  360.1508
MOL_WEIGHT  360.4705
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: N02AA08
            Chemical structure group: DG00814
            Product (DG00814): D01481<JP>
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opioid alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 84824-87-3
            PubChem: 96024529
            LigandBox: D07832
            NIKKAJI: J311.720K
ATOM        25
            1   C1z C    20.6500  -18.9700
            2   C8y C    20.6500  -17.7100
            3   C1y C    21.7700  -19.6700
            4   C1y C    19.5300  -19.6700
            5   C1x C    21.5600  -18.0600
            6   C8y C    19.5300  -17.0800
            7   C8y C    21.7700  -17.0800
            8   C1y C    22.8900  -19.0400
            9   C1x C    21.7700  -20.9300
            10  O2x O    18.2700  -18.3400
            11  C1y C    19.5300  -20.9300
            12  C1x C    24.0100  -18.0600
            13  C8y C    19.5300  -15.7500
            14  C1x C    22.8900  -17.7100
            15  C8x C    21.7700  -15.7500
            16  N1y N    24.0100  -19.6700
            17  C1x C    20.6500  -21.6300
            18  C8x C    20.6500  -15.1200
            19  O2a O    18.4100  -15.1200
            20  O1a O    18.4100  -21.6300
            21  C1a C    17.2900  -15.8200
            22  C1a C    25.4100  -19.6700
            23  S1a S    31.0100  -18.3400
            24  C3b C    29.6100  -18.3400
            25  N3a N    28.1400  -18.3400
BOND        28
            1     4  10 1 #Down
            2     4  11 1
            3     5  12 1
            4     6  13 2
            5     7  14 1
            6     7  15 1
            7     8  16 1 #Up
            8     9  17 1
            9    13  18 1
            10   13  19 1
            11    6  10 1
            12    8  14 1
            13   11  17 1
            14   12  16 1
            15   15  18 2
            16   11  20 1 #Down
            17    1   2 1
            18    1   3 1
            19    1   4 1
            20    1   5 1 #Up
            21    2   6 1
            22    2   7 2
            23    3   8 1
            24    3   9 1
            25   19  21 1
            26   16  22 1
            27   23  24 1
            28   24  25 3
///
ENTRY       D07833                      Drug
NAME        Dihydroergocristine mesilate (BAN);
            Diertine (TN)
FORMULA     C35H41N5O5. CH4SO3
EXACT_MASS  707.2989
MOL_WEIGHT  707.8362
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
REMARK      Same as: C13168
            ATC code: C04AE04
            Chemical structure group: DG00284
EFFICACY    Vasodilator (peripheral)
COMMENT     Ergot alkaloid derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 24730-10-7
            PubChem: 96024530
            ChEBI: 31490
            LigandBox: D07833
            NIKKAJI: J290.056D
ATOM        50
            1   C1z C    23.6600  -15.9600
            2   N1y N    23.6600  -17.2200
            3   C1y C    24.7800  -15.3300
            4   O2x O    22.5400  -15.3300
            5   O1a O    23.6600  -14.0000
            6   C1y C    24.7800  -17.9200
            7   C5x C    21.4200  -17.2900
            8   N1y N    25.9000  -15.9600
            9   C1x C    24.7800  -14.0000
            10  C1z C    21.4200  -15.9600
            11  C5x C    25.9000  -17.2200
            12  C1b C    24.7800  -19.1800
            13  O5x O    20.4400  -18.2000
            14  C1x C    27.0200  -15.3300
            15  C1x C    27.0200  -14.0000
            16  N1b N    19.7400  -15.2600
            17  C1c C    21.4200  -13.5100
            18  O5x O    27.0200  -17.9200
            19  C8y C    25.8300  -19.8800
            20  C5a C    18.2700  -15.9600
            21  C8x C    25.8300  -21.1400
            22  C8x C    26.9500  -19.1800
            23  C1y C    18.2700  -17.2200
            24  O5a O    17.1500  -15.2600
            25  C8x C    26.9500  -21.7700
            26  C8x C    28.0700  -19.8800
            27  C1x C    17.1500  -17.9200
            28  C1x C    19.3900  -17.9200
            29  C8x C    28.0700  -21.1400
            30  C1y C    17.1500  -19.1800
            31  N1y N    19.3900  -19.1800
            32  C8y C    16.0300  -19.8100
            33  C1y C    18.2700  -19.8100
            34  C1a C    20.5100  -19.8100
            35  C8y C    16.0300  -21.1400
            36  C8x C    14.9100  -19.1800
            37  C1x C    18.2700  -21.1400
            38  C8y C    17.1500  -21.7700
            39  C8y C    14.9100  -21.7700
            40  C8x C    13.7900  -19.8100
            41  C8x C    17.1500  -23.1000
            42  N4x N    14.9100  -23.1000
            43  C8x C    13.7900  -21.1400
            44  C1a C    22.6100  -12.8100
            45  C1a C    20.2300  -12.8100
            46  S4a S    33.1800  -17.9200
            47  C1a C    31.7800  -17.8500
            48  O1d O    34.5800  -17.9200
            49  O1d O    33.1800  -16.5200
            50  O1d O    33.1800  -19.2500
BOND        56
            1     4  10 1
            2     6  11 1
            3     6  12 1 #Down
            4     7  13 2
            5     8  14 1
            6     9  15 1
            7    10  16 1
            8    10  17 1 #Up
            9    11  18 2
            10   12  19 1
            11   16  20 1
            12   19  21 2
            13   19  22 1
            14   23  20 1 #Up
            15   20  24 2
            16   21  25 1
            17   22  26 2
            18   23  27 1
            19   23  28 1
            20   25  29 2
            21   27  30 1
            22   28  31 1
            23   30  32 1
            24   30  33 1
            25   31  34 1
            26   32  35 1
            27   32  36 2
            28   33  37 1
            29   35  38 1
            30   35  39 2
            31   36  40 1
            32   38  41 2
            33   39  42 1
            34   39  43 1
            35    7  10 1
            36    8  11 1
            37   14  15 1
            38   26  29 1
            39   31  33 1
            40   37  38 1
            41   40  43 2
            42   41  42 1
            43   17  44 1
            44   17  45 1
            45    1   2 1
            46    1   3 1
            47    1   4 1
            48    1   5 1 #Down
            49    2   6 1
            50    2   7 1
            51    3   8 1
            52    3   9 1
            53   46  47 1
            54   46  48 1
            55   46  49 2
            56   46  50 2
///
ENTRY       D07834                      Drug
NAME        Dihydroergocristine (BAN)
FORMULA     C35H41N5O5
EXACT_MASS  611.3108
MOL_WEIGHT  611.7305
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
REMARK      ATC code: C04AE04
            Chemical structure group: DG00284
EFFICACY    Vasodilator (peripheral)
COMMENT     Ergot alkaloid derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 17479-19-5
            PubChem: 96024531
            ChEBI: 59912
            LigandBox: D07834
            NIKKAJI: J984I
ATOM        45
            1   C1z C    26.8800  -15.9600
            2   N1y N    26.8800  -17.2200
            3   C1y C    28.0000  -15.3300
            4   O2x O    25.7600  -15.3300
            5   O1a O    26.8800  -14.0000
            6   C1y C    28.0000  -17.9200
            7   C5x C    24.6400  -17.2900
            8   N1y N    29.1200  -15.9600
            9   C1x C    28.0000  -14.0000
            10  C1z C    24.6400  -15.9600
            11  C5x C    29.1200  -17.2200
            12  C1b C    28.0000  -19.1800
            13  O5x O    23.6600  -18.2000
            14  C1x C    30.2400  -15.3300
            15  C1x C    30.2400  -14.0000
            16  N1b N    22.9600  -15.2600
            17  C1c C    24.6400  -13.5100
            18  O5x O    30.2400  -17.9200
            19  C8y C    29.0500  -19.8800
            20  C5a C    21.4900  -15.9600
            21  C8x C    29.0500  -21.1400
            22  C8x C    30.1700  -19.1800
            23  C1y C    21.4900  -17.2200
            24  O5a O    20.3700  -15.2600
            25  C8x C    30.1700  -21.7700
            26  C8x C    31.2900  -19.8800
            27  C1x C    20.3700  -17.9200
            28  C1x C    22.6100  -17.9200
            29  C8x C    31.2900  -21.1400
            30  C1y C    20.3700  -19.1800
            31  N1y N    22.6100  -19.1800
            32  C8y C    19.2500  -19.8100
            33  C1y C    21.4900  -19.8100
            34  C1a C    23.7300  -19.8100
            35  C8y C    19.2500  -21.1400
            36  C8x C    18.1300  -19.1800
            37  C1x C    21.4900  -21.1400
            38  C8y C    20.3700  -21.7700
            39  C8y C    18.1300  -21.7700
            40  C8x C    17.0100  -19.8100
            41  C8x C    20.3700  -23.1000
            42  N4x N    18.1300  -23.1000
            43  C8x C    17.0100  -21.1400
            44  C1a C    25.8300  -12.8100
            45  C1a C    23.4500  -12.8100
BOND        52
            1     4  10 1
            2     6  11 1
            3     6  12 1 #Down
            4     7  13 2
            5     8  14 1
            6     9  15 1
            7    10  16 1
            8    10  17 1 #Up
            9    11  18 2
            10   12  19 1
            11   16  20 1
            12   19  21 2
            13   19  22 1
            14   23  20 1 #Up
            15   20  24 2
            16   21  25 1
            17   22  26 2
            18   23  27 1
            19   23  28 1
            20   25  29 2
            21   27  30 1
            22   28  31 1
            23   30  32 1
            24   30  33 1
            25   31  34 1
            26   32  35 1
            27   32  36 2
            28   33  37 1
            29   35  38 1
            30   35  39 2
            31   36  40 1
            32   38  41 2
            33   39  42 1
            34   39  43 1
            35    7  10 1
            36    8  11 1
            37   14  15 1
            38   26  29 1
            39   31  33 1
            40   37  38 1
            41   40  43 2
            42   41  42 1
            43   17  44 1
            44   17  45 1
            45    1   2 1
            46    1   3 1
            47    1   4 1
            48    1   5 1 #Down
            49    2   6 1
            50    2   7 1
            51    3   8 1
            52    3   9 1
///
ENTRY       D07835                      Drug
NAME        Dihydroergocryptine
FORMULA     C32H43N5O5
EXACT_MASS  577.3264
MOL_WEIGHT  577.7143
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
REMARK      Chemical structure group: DG01329
EFFICACY    Antiparkinsonian, Vasodilator, Dopamine receptor agonist
COMMENT     Ergot alkaloid
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 25447-66-9
            PubChem: 96024532
            LigandBox: D07835
            NIKKAJI: J2.292F
ATOM        42
            1   C1z C    26.8800  -15.9600
            2   N1y N    26.8800  -17.2200
            3   C1y C    28.0000  -15.3300
            4   O2x O    25.7600  -15.3300
            5   O1a O    26.8800  -14.0000
            6   C1y C    28.0000  -17.9200
            7   C5x C    24.6400  -17.2900
            8   N1y N    29.1200  -15.9600
            9   C1x C    28.0000  -14.0000
            10  C1z C    24.6400  -15.9600
            11  C5x C    29.1200  -17.2200
            12  O5x O    23.6600  -18.2000
            13  C1x C    30.2400  -15.3300
            14  C1x C    30.2400  -14.0000
            15  N1b N    22.9600  -15.2600
            16  C1c C    24.6400  -13.5100
            17  O5x O    30.2400  -17.9200
            18  C5a C    21.4900  -15.9600
            19  C1y C    21.4900  -17.2200
            20  O5a O    20.3700  -15.2600
            21  C1x C    20.3700  -17.9200
            22  C1x C    22.6100  -17.9200
            23  C1y C    20.3700  -19.1800
            24  N1y N    22.6100  -19.1800
            25  C8y C    19.2500  -19.8100
            26  C1y C    21.4900  -19.8100
            27  C1a C    23.7300  -19.8100
            28  C8y C    19.2500  -21.1400
            29  C8x C    18.1300  -19.1800
            30  C1x C    21.4900  -21.1400
            31  C8y C    20.3700  -21.7700
            32  C8y C    18.1300  -21.7700
            33  C8x C    17.0100  -19.8100
            34  C8x C    20.3700  -23.1000
            35  N4x N    18.1300  -23.1000
            36  C8x C    17.0100  -21.1400
            37  C1a C    25.8300  -12.8100
            38  C1a C    23.4500  -12.8100
            39  C1b C    28.0000  -19.3200
            40  C1c C    29.2124  -20.0200
            41  C1a C    30.4079  -19.3296
            42  C1a C    29.2125  -21.4198
BOND        48
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   39  40 1
            47   40  41 1
            48   40  42 1
///
ENTRY       D07836                      Drug
NAME        Dihydroergocryptine mesilate;
            Almirid (TN)
FORMULA     C32H43N5O5. CH4SO3
EXACT_MASS  673.3145
MOL_WEIGHT  673.82
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
REMARK      ATC code: N04BC03
            Chemical structure group: DG01329
EFFICACY    Antiparkinsonian, Vasodilator, Dopamine receptor agonist
COMMENT     Ergot alkaloid
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 14271-05-7
            PubChem: 96024533
            LigandBox: D07836
            NIKKAJI: J220.476B
ATOM        47
            1   C1z C    22.3300  -15.9600
            2   N1y N    22.3300  -17.2200
            3   C1y C    23.4500  -15.3300
            4   O2x O    21.2100  -15.3300
            5   O1a O    22.3300  -14.0000
            6   C1y C    23.4500  -17.9200
            7   C5x C    20.0900  -17.2900
            8   N1y N    24.5000  -15.9600
            9   C1x C    23.4500  -14.0000
            10  C1z C    20.0900  -15.9600
            11  C5x C    24.5000  -17.2200
            12  O5x O    19.1100  -18.1300
            13  C1x C    25.6200  -15.3300
            14  C1x C    25.6200  -14.0000
            15  N1b N    18.4800  -15.2600
            16  C1c C    20.0900  -13.5100
            17  O5x O    25.6200  -17.9200
            18  C5a C    17.0100  -15.9600
            19  C1y C    17.0100  -17.2200
            20  O5a O    15.8900  -15.2600
            21  C1x C    15.8900  -17.9200
            22  C1x C    18.1300  -17.9200
            23  C1y C    15.8900  -19.1100
            24  N1y N    18.1300  -19.1100
            25  C8y C    14.7700  -19.7400
            26  C1y C    17.0100  -19.7400
            27  C1a C    19.1800  -19.7400
            28  C8y C    14.7700  -21.0700
            29  C8x C    13.7200  -19.1100
            30  C1x C    17.0100  -21.0700
            31  C8y C    15.8900  -21.7000
            32  C8y C    13.7200  -21.7000
            33  C8x C    12.6000  -19.7400
            34  C8x C    15.8900  -23.0300
            35  N4x N    13.7200  -23.0300
            36  C8x C    12.6000  -21.0700
            37  C1a C    21.2800  -12.8800
            38  C1a C    18.9000  -12.8800
            39  C1b C    23.4500  -19.2500
            40  C1c C    24.6400  -19.9500
            41  C1a C    25.8300  -19.2500
            42  C1a C    24.6400  -21.3500
            43  S4a S    32.8300  -18.3400
            44  O1d O    32.8300  -16.9400
            45  O1d O    32.8300  -19.7400
            46  O1d O    31.4300  -18.3400
            47  C1a C    34.2300  -18.3400
BOND        52
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   39  40 1
            47   40  41 1
            48   40  42 1
            49   43  44 2
            50   43  45 2
            51   43  46 1
            52   43  47 1
///
ENTRY       D07837                      Drug
NAME        Dihydroergotamine (INN);
            Neomigran (TN)
FORMULA     C33H37N5O5
EXACT_MASS  583.2795
MOL_WEIGHT  583.6774
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01518  5-HT1B/1D-receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07798
            ATC code: N02CA01
            Chemical structure group: DG00833
            Product (DG00833): D02211<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Ergot alkaloid
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 511-12-6
            PubChem: 96024534
            ChEBI: 4562
            PDB-CCD: 2GM
            LigandBox: D07837
            NIKKAJI: J6.263D
ATOM        43
            1   C1z C    26.9169  -15.2412
            2   N1y N    26.9868  -16.5696
            3   C1y C    28.1055  -14.6120
            4   O2x O    25.7983  -14.6120
            5   O1a O    26.9169  -13.9129
            6   C1y C    28.1055  -17.1988
            7   C5x C    24.6098  -16.5696
            8   N1y N    29.2241  -15.2412
            9   C1x C    28.1055  -13.2836
            10  C1z C    24.6098  -15.2412
            11  C5x C    29.2241  -16.5696
            12  C1b C    28.1055  -18.5272
            13  O5x O    23.7009  -17.4785
            14  C1x C    30.3427  -14.6120
            15  C1x C    30.3427  -13.2836
            16  N1b N    22.9318  -14.4722
            17  C1a C    24.6098  -13.8429
            18  O5x O    30.4126  -17.2687
            19  C8y C    29.2241  -19.2263
            20  C5a C    21.4636  -15.2412
            21  C8x C    29.2241  -20.5547
            22  C8x C    30.4126  -18.5272
            23  C1y C    21.4636  -16.5696
            24  O5a O    20.2751  -14.5421
            25  C8x C    30.3427  -21.1839
            26  C8x C    31.5312  -19.2263
            27  C1x C    20.2751  -17.1988
            28  C1x C    22.5823  -17.1988
            29  C8x C    31.5312  -20.5547
            30  C1y C    20.2751  -18.5272
            31  N1y N    22.5823  -18.5272
            32  C8y C    19.1565  -19.1564
            33  C1y C    21.4636  -19.2263
            34  C1a C    23.7708  -19.2263
            35  C8y C    19.1565  -20.4848
            36  C8x C    18.0379  -18.5272
            37  C1x C    21.4636  -20.5547
            38  C8y C    20.2751  -21.1839
            39  C8y C    18.0379  -21.1839
            40  C8x C    16.8493  -19.1564
            41  C8x C    20.2751  -22.5123
            42  N4x N    18.0379  -22.5123
            43  C8x C    16.8493  -20.4848
BOND        50
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1
///
ENTRY       D07838                      Drug
NAME        Dihydroergotamine tartrate;
            Divegal (TN)
FORMULA     (C33H37N5O5)2. C4H6O6
EXACT_MASS  1316.5754
MOL_WEIGHT  1317.4416
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01518  5-HT1B/1D-receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CA01
            Chemical structure group: DG00833
            Product (DG00833): D02211<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Ergot alkaloid
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 5989-77-5
            PubChem: 96024535
            ChEBI: 59757
            LigandBox: D07838
            NIKKAJI: J231.221B
ATOM        96
            1   C1z C    24.2900  -15.6800
            2   N1y N    24.3600  -17.0100
            3   C1y C    25.4800  -15.0500
            4   O2x O    23.1700  -15.0500
            5   O1a O    24.2900  -14.3500
            6   C1y C    25.4800  -17.6400
            7   C5x C    21.9800  -17.0100
            8   N1y N    26.6000  -15.6800
            9   C1x C    25.4800  -13.7200
            10  C1z C    21.9800  -15.6800
            11  C5x C    26.6000  -17.0100
            12  C1b C    25.4800  -18.9700
            13  O5x O    21.0700  -17.9200
            14  C1x C    27.7200  -15.0500
            15  C1x C    27.7200  -13.7200
            16  N1b N    20.3000  -14.9100
            17  C1a C    21.9800  -14.2800
            18  O5x O    27.7900  -17.7100
            19  C8y C    26.6000  -19.6700
            20  C5a C    18.8300  -15.6800
            21  C8x C    26.6000  -21.0000
            22  C8x C    27.7900  -18.9700
            23  C1y C    18.8300  -17.0100
            24  O5a O    17.6400  -14.9800
            25  C8x C    27.7200  -21.6300
            26  C8x C    28.9100  -19.6700
            27  C1x C    17.6400  -17.6400
            28  C1x C    19.9500  -17.6400
            29  C8x C    28.9100  -21.0000
            30  C1y C    17.6400  -18.9700
            31  N1y N    19.9500  -18.9700
            32  C8y C    16.5200  -19.6000
            33  C1y C    18.8300  -19.6700
            34  C1a C    21.1400  -19.6700
            35  C8y C    16.5200  -20.9300
            36  C8x C    15.4000  -18.9700
            37  C1x C    18.8300  -21.0000
            38  C8y C    17.6400  -21.6300
            39  C8y C    15.4000  -21.6300
            40  C8x C    14.2100  -19.6000
            41  C8x C    17.6400  -22.9600
            42  N4x N    15.4000  -22.9600
            43  C8x C    14.2100  -20.9300
            44  O6a O    32.2700  -19.3200
            45  C6a C    33.4600  -18.6200
            46  C1c C    34.7200  -19.3200
            47  C1c C    35.9100  -18.6200
            48  C6a C    37.1000  -19.3200
            49  O6a O    38.3600  -18.6200
            50  O6a O    37.1000  -20.7200
            51  O6a O    33.4600  -17.2200
            52  O1a O    34.7200  -20.7200
            53  O1a O    35.9100  -17.2200
            54  C1z C    24.2900  -15.6800
            55  O1a O    24.2900  -14.3500
            56  N1y N    24.3600  -17.0100
            57  C1y C    25.4800  -17.6400
            58  C5x C    26.6000  -17.0100
            59  O5x O    27.7900  -17.7100
            60  N1y N    26.6000  -15.6800
            61  C1y C    25.4800  -15.0500
            62  C1x C    25.4800  -13.7200
            63  C1x C    27.7200  -13.7200
            64  C1x C    27.7200  -15.0500
            65  C1b C    25.4800  -18.9700
            66  C8y C    26.6000  -19.6700
            67  C8x C    26.6000  -21.0000
            68  C8x C    27.7200  -21.6300
            69  C8x C    28.9100  -21.0000
            70  C8x C    28.9100  -19.6700
            71  C8x C    27.7900  -18.9700
            72  C5x C    21.9800  -17.0100
            73  O5x O    21.0700  -17.9200
            74  C1z C    21.9800  -15.6800
            75  O2x O    23.1700  -15.0500
            76  N1b N    20.3000  -14.9100
            77  C5a C    18.8300  -15.6800
            78  C1y C    18.8300  -17.0100
            79  C1x C    17.6400  -17.6400
            80  C1y C    17.6400  -18.9700
            81  C8y C    16.5200  -19.6000
            82  C8y C    16.5200  -20.9300
            83  C8y C    17.6400  -21.6300
            84  C8x C    17.6400  -22.9600
            85  N4x N    15.4000  -22.9600
            86  C8y C    15.4000  -21.6300
            87  C8x C    14.2100  -20.9300
            88  C8x C    14.2100  -19.6000
            89  C8x C    15.4000  -18.9700
            90  C1x C    18.8300  -21.0000
            91  C1y C    18.8300  -19.6700
            92  N1y N    19.9500  -18.9700
            93  C1x C    19.9500  -17.6400
            94  C1a C    21.1400  -19.6700
            95  O5a O    17.6400  -14.9800
            96  C1a C    21.9800  -14.2800
BOND        109
            1    44  45 1
            2    45  46 1
            3    46  47 1
            4    47  48 1
            5    48  49 1
            6    48  50 2
            7    45  51 2
            8    46  52 1 #Up
            9    47  53 1 #Up
            10    1   5 1 #Down
            11    2   6 1
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    6  12 1 #Down
            18    7  13 2
            19    8  14 1
            20    9  15 1
            21   10  16 1
            22   10  17 1 #Up
            23   11  18 2
            24   12  19 1
            25   16  20 1
            26   19  21 2
            27   19  22 1
            28   23  20 1 #Up
            29   20  24 2
            30   21  25 1
            31   22  26 2
            32   23  27 1
            33   23  28 1
            34   25  29 2
            35   27  30 1
            36   28  31 1
            37   30  32 1
            38   30  33 1
            39   31  34 1
            40   32  35 1
            41   32  36 2
            42   33  37 1
            43   35  38 1
            44   35  39 2
            45   36  40 1
            46   38  41 2
            47   39  42 1
            48   39  43 1
            49    7  10 1
            50    8  11 1
            51   14  15 1
            52   26  29 1
            53   31  33 1
            54   37  38 1
            55   40  43 2
            56   41  42 1
            57    1   2 1
            58    1   3 1
            59    1   4 1
            60   54  55 1 #Down
            61   56  57 1
            62   56  72 1
            63   61  60 1
            64   61  62 1
            65   75  74 1
            66   57  58 1
            67   57  65 1 #Down
            68   72  73 2
            69   60  64 1
            70   62  63 1
            71   74  76 1
            72   74  96 1 #Up
            73   58  59 2
            74   65  66 1
            75   76  77 1
            76   66  67 2
            77   66  71 1
            78   78  77 1 #Up
            79   77  95 2
            80   67  68 1
            81   71  70 2
            82   78  79 1
            83   78  93 1
            84   68  69 2
            85   79  80 1
            86   93  92 1
            87   80  81 1
            88   80  91 1
            89   92  94 1
            90   81  82 1
            91   81  89 2
            92   91  90 1
            93   82  83 1
            94   82  86 2
            95   89  88 1
            96   83  84 2
            97   86  85 1
            98   86  87 1
            99   72  74 1
            100  60  58 1
            101  64  63 1
            102  70  69 1
            103  92  91 1
            104  90  83 1
            105  88  87 2
            106  84  85 1
            107  54  56 1
            108  54  61 1
            109  54  75 1
BRACKET     1    13.3000  -23.9400   13.3000  -12.7400
            1    29.6800  -12.7400   29.6800  -23.9400
            1  2
  ORIGINAL  1    1   5   2   6  11  18   8   3   9  15  14  44  12  19  21  25
            1   29  26  22   7  13  10   4  16  20  23  27  30  32  35  38  41
            1   42  39  43  40  36  37  33  31  28  34  46  45  24  17
  REPEAT    1   57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
            1   73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88
            1   89  90  91  92  93  94  95  96  97  98  99 100 101 102
///
ENTRY       D07839                      Drug
NAME        Dihydroergotoxine;
            Co-Dergocrin (TN)
FORMULA     C28H34N5O5R
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Chemical structure group: DG01977
EFFICACY    Vasodilator
COMMENT     Mixture of Dihydroergocornine (R = -CH(CH3)2) [CPD:C14053], Dihydroergocristine (R = -CH2C6H5) [CPD:C13168], Dihydro-alpha-ergocryptine (R = -CH2CH(CH3)2) [CPD:C13167], Dihydro-beta-ergocryptine (R = -CH(CH3)CH2CH3) [CPD:C14054] (3:3:2:1)
            Ergot alkaloid derivative
            Drug acting on the central nervous system
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 11032-41-0
            PubChem: 96024536
            NIKKAJI: J955E
ATOM        39
            1   C1z C    27.4400  -16.0300
            2   N1y N    27.4400  -17.2900
            3   C1y C    28.4900  -15.3300
            4   O2x O    26.2500  -15.3300
            5   O1a O    27.3700  -14.2100
            6   C1y C    28.4900  -17.9200
            7   C5x C    25.1300  -17.2900
            8   N1y N    29.6800  -16.0300
            9   C1x C    28.4900  -14.0700
            10  C1z C    25.1300  -16.0300
            11  C5x C    29.6800  -17.2200
            12  O5x O    24.2900  -18.1300
            13  C1x C    30.7300  -15.4000
            14  C1x C    30.7300  -14.0700
            15  N1b N    23.5200  -15.2600
            16  C1c C    25.1300  -13.5800
            17  O5x O    30.7300  -17.9200
            18  C5a C    22.1200  -15.9600
            19  C1y C    22.1200  -17.2900
            20  O5a O    20.9300  -15.3300
            21  C1x C    20.9300  -17.9200
            22  C1x C    23.1700  -17.9200
            23  C1y C    20.9300  -19.1800
            24  N1y N    23.1700  -19.1800
            25  C8y C    19.8800  -19.8100
            26  C1y C    22.1200  -19.8800
            27  C1a C    24.2900  -19.8800
            28  C8y C    19.8800  -21.1400
            29  C8x C    18.7600  -19.1800
            30  C1x C    22.1200  -21.1400
            31  C8y C    20.9300  -21.7700
            32  C8y C    18.7600  -21.7700
            33  C8x C    17.6400  -19.8100
            34  C8x C    20.9300  -23.0300
            35  N4x N    18.7600  -23.0300
            36  C8x C    17.6400  -21.1400
            37  C1a C    26.3200  -12.8800
            38  C1a C    24.0100  -12.8800
            39  R   R    28.4900  -19.3200
BOND        45
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
///
ENTRY       D07840                      Drug
NAME        Dihydrostreptomycin (INN)
FORMULA     C21H41N7O12
EXACT_MASS  583.2813
MOL_WEIGHT  583.5899
SOURCE      Streptomyces humidus [TAX:52259]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C01023
            ATC code: S01AA15
            Chemical structure group: DG01122
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 128-46-1
            PubChem: 96024537
            ChEBI: 38291
            PDB-CCD: 71R
            LigandBox: D07840
            NIKKAJI: J10.276H
ATOM        40
            1   C1y C    23.6960  -20.8240
            2   C1y C    23.6960  -22.2263
            3   C1y C    24.9581  -22.9275
            4   C1y C    26.0800  -22.2263
            5   O2x O    26.0800  -20.8240
            6   C1y C    24.9581  -20.1228
            7   O2a O    24.9581  -18.7205
            8   N1b N    22.5040  -20.1228
            9   O1a O    24.9581  -24.2597
            10  C1b C    27.6225  -22.9275
            11  O1a O    22.5040  -22.9275
            12  C1y C    27.3421  -16.6170
            13  C1y C    27.3421  -18.0193
            14  C1y C    28.6042  -18.6504
            15  C1y C    29.7961  -18.0193
            16  C1y C    29.7961  -16.6170
            17  C1y C    28.6042  -15.9158
            18  O1a O    30.9180  -15.9158
            19  O2a O    25.7995  -15.9158
            20  O1a O    28.6042  -20.0527
            21  N1b N    28.6042  -14.5135
            22  O1a O    26.1501  -18.6504
            23  N1b N    30.9180  -18.6504
            24  C1y C    24.1167  -17.6687
            25  C1y C    24.5374  -16.3365
            26  O2x O    23.4155  -15.4951
            27  C1y C    22.2936  -16.3365
            28  C1z C    22.7143  -17.6687
            29  C1a C    20.9614  -15.9158
            30  C1b C    21.8729  -18.7205
            31  C2c C    29.7961  -13.8123
            32  N2a N    29.7961  -12.4801
            33  N1a N    30.9180  -14.5135
            34  C1a C    21.3120  -20.8240
            35  O1a O    28.8846  -22.2263
            36  C2c C    30.9180  -20.4033
            37  N1a N    29.7961  -21.1045
            38  N2a N    32.1100  -21.1045
            39  O1a O    20.5407  -18.5803
            40  O1a O    22.7143  -19.0010
BOND        42
            1     1   2 1
            2    13  22 1 #Up
            3     4  10 1 #Up
            4    15  23 1 #Up
            5     2   3 1
            6     2  11 1 #Up
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  24 1
            15   24   7 1 #Down
            16    6   1 1
            17   27  29 1 #Down
            18   28  30 1 #Up
            19   25  19 1 #Up
            20    6   7 1 #Down
            21   21  31 1
            22   12  13 1
            23   31  32 2
            24   13  14 1
            25   31  33 1
            26   14  15 1
            27    8  34 1
            28   15  16 1
            29   10  35 1
            30   16  17 1
            31   23  36 1
            32   17  12 1
            33   36  37 1
            34   36  38 2
            35   16  18 1 #Down
            36   30  39 1
            37    1   8 1 #Down
            38   28  40 1
            39   12  19 1 #Down
            40   14  20 1 #Down
            41    3   9 1 #Down
            42   17  21 1 #Up
///
ENTRY       D07841                      Drug
NAME        Dihydroxyacetone (USP);
            Chromelin (TN)
FORMULA     C3H6O3
EXACT_MASS  90.0317
MOL_WEIGHT  90.0779
REMARK      Same as: C00184
EFFICACY    Antivitiligo
DBLINKS     CAS: 96-26-4
            PubChem: 96024538
            ChEBI: 16016
            PDB-CCD: 2HA
            LigandBox: D07841
            NIKKAJI: J4.719H
ATOM        6
            1   C5a C    26.6458  -20.0111
            2   C1b C    27.8330  -19.3234
            3   C1b C    25.4679  -19.3076
            4   O5a O    26.6364  -21.4024
            5   O1a O    29.0804  -20.0274
            6   O1a O    24.2111  -19.9948
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
///
ENTRY       D07842                      Drug
NAME        Diisopropylamine hydrochloride;
            Disotat (TN)
FORMULA     C6H16N. Cl
EXACT_MASS  137.0971
MOL_WEIGHT  137.6509
REMARK      Chemical structure group: DG02939
            Product (DG02939): D01816<JP>
EFFICACY    Vasodilator
DBLINKS     CAS: 819-79-4
            PubChem: 96024539
            LigandBox: D07842
            NIKKAJI: J237.394G
ATOM        8
            1   C1a C    23.9135  -17.3237
            2   C1c C    25.1059  -18.0251
            3   N1b N    26.3684  -17.3237 #+
            4   C1c C    27.5608  -18.0251
            5   C1a C    28.7532  -17.3237
            6   C1a C    27.5608  -19.4279
            7   C1a C    25.1059  -19.4279
            8   X   Cl   28.9800  -14.7000 #-
BOND        6
            1     2   3 1
            2     2   7 1
            3     3   4 1
            4     1   2 1
            5     4   5 1
            6     4   6 1
///
ENTRY       D07843                      Drug
NAME        Dilazep (INN)
FORMULA     C31H44N2O10
EXACT_MASS  604.2996
MOL_WEIGHT  604.6885
REMARK      ATC code: C01DX10
            Chemical structure group: DG00237
            Product (DG00237): D02631<JP>
EFFICACY    Vasodilator (coronary)
TARGET      SLC29A1 (ENT1) [HSA:2030] [KO:K15014]
DBLINKS     CAS: 35898-87-4
            PubChem: 96024540
            ChEBI: 92842
            PDB-CCD: 8DZ
            LigandBox: D07843
            NIKKAJI: J19.442E
ATOM        43
            1   N1y N    22.6100  -16.8700
            2   C1x C    23.0300  -15.4700
            3   C1x C    24.2200  -14.9100
            4   C1x C    23.5900  -17.9200
            5   C1x C    25.4800  -15.4000
            6   C1x C    24.9900  -17.9200
            7   N1y N    25.8300  -16.8700
            8   C8y C    12.9500  -18.2700
            9   C8y C    12.9500  -16.8700
            10  C8x C    14.1400  -16.1700
            11  C8y C    15.3300  -16.8700
            12  C8x C    15.3300  -18.2700
            13  C8y C    14.1400  -18.9700
            14  O2a O    14.1400  -20.3700
            15  C1a C    12.9500  -21.0700
            16  O2a O    11.6900  -18.9700
            17  C1a C    10.5000  -18.2700
            18  O2a O    11.6900  -16.1700
            19  C1a C    11.6900  -14.7700
            20  C7a C    16.5900  -16.1700
            21  O7a O    17.7800  -16.8700
            22  C1b C    18.9700  -16.1700
            23  C1b C    20.2300  -16.8700
            24  C1b C    21.4200  -16.1700
            25  O6a O    16.5900  -14.7700
            26  C1b C    27.0200  -16.1700
            27  C1b C    28.2100  -16.8700
            28  C1b C    29.4700  -16.1700
            29  O7a O    30.6600  -16.8700
            30  C7a C    31.8500  -16.1700
            31  C8y C    33.0400  -16.8000
            32  O6a O    31.8500  -14.7700
            33  C8x C    33.0400  -18.2700
            34  C8y C    34.2300  -18.9700
            35  C8y C    35.4900  -18.2700
            36  C8y C    35.4900  -16.8000
            37  C8x C    34.2300  -16.1000
            38  O2a O    34.2300  -20.3700
            39  C1a C    35.4900  -21.0700
            40  O2a O    36.6800  -18.9700
            41  C1a C    37.8700  -18.2700
            42  O2a O    36.6800  -16.1000
            43  C1a C    36.6800  -14.7700
BOND        45
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13   8 1
            14   13  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18    9  18 1
            19   18  19 1
            20   11  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 2
            26   24   1 1
            27    7  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   34  38 1
            41   38  39 1
            42   35  40 1
            43   40  41 1
            44   36  42 1
            45   42  43 1
///
ENTRY       D07844                      Drug
NAME        Diloxanide (INN)
FORMULA     C9H9Cl2NO2
EXACT_MASS  233.001
MOL_WEIGHT  234.0793
REMARK      ATC code: P01AC01
            Chemical structure group: DG01010
EFFICACY    Amebicide, Antiprotozoal
COMMENT     Dichloroacetamide derivative
DBLINKS     CAS: 579-38-4
            PubChem: 96024541
            LigandBox: D07844
            NIKKAJI: J7.430F
ATOM        14
            1   C8y C    25.9000  -17.2900
            2   C8x C    25.9000  -18.6900
            3   C8x C    24.7100  -16.5900
            4   N1c N    27.1600  -16.5900
            5   C8x C    24.7100  -19.3900
            6   C8x C    23.5200  -17.2900
            7   C5a C    28.3500  -17.2900
            8   C1a C    27.1600  -15.1900
            9   C8y C    23.5200  -18.6900
            10  C1c C    29.5400  -16.5900
            11  O5a O    28.3500  -18.6900
            12  O1a O    22.2600  -19.3900
            13  X   Cl   30.7300  -17.2900
            14  X   Cl   29.5400  -15.1900
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14    6   9 2
///
ENTRY       D07845                      Drug
NAME        Diltiazem (INN);
            Surazem (TN)
FORMULA     C22H26N2O4S
EXACT_MASS  414.1613
MOL_WEIGHT  414.5178
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06958
            ATC code: C05AE03 C08DB01
            Chemical structure group: DG00331
            Product (DG00331): D00616<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
COMMENT     Benzothiazepine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 42399-41-7
            PubChem: 96024542
            ChEBI: 101278
            PDB-CCD: C9F
            LigandBox: D07845
            NIKKAJI: J16.566B
ATOM        29
            1   C5x C    24.5700  -18.9700
            2   C1y C    23.7300  -17.8500
            3   C1y C    24.0800  -16.4500
            4   S2x S    25.3400  -15.8900
            5   N1y N    25.9700  -18.9000
            6   C8y C    26.6000  -16.5200
            7   C8y C    26.8800  -17.9200
            8   C8x C    28.2100  -18.3400
            9   C8x C    29.2600  -17.4300
            10  C8x C    28.9800  -16.0300
            11  C8x C    27.6500  -15.6100
            12  O5x O    23.8700  -20.1600
            13  C1b C    26.6700  -20.1600
            14  C8y C    23.0300  -15.5400
            15  C8x C    23.0300  -14.0700
            16  C8x C    21.8400  -13.3700
            17  C8y C    20.6500  -14.0700
            18  C8x C    20.6500  -15.5400
            19  C8x C    21.8400  -16.2400
            20  O2a O    19.3900  -13.4400
            21  C1a C    18.2000  -14.0700
            22  O7a O    22.3300  -18.1300
            23  C7a C    21.9100  -19.4600
            24  C1a C    20.5100  -19.7400
            25  O6a O    22.8200  -20.5100
            26  C1b C    28.0700  -20.0900
            27  N1c N    28.7700  -21.2800
            28  C1a C    30.1700  -21.3500
            29  C1a C    28.0000  -22.5400
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       D07846                      Drug
NAME        Dimecrotic acid (INN);
            Molnia (TN)
FORMULA     C12H14O4
EXACT_MASS  222.0892
MOL_WEIGHT  222.2372
REMARK      Chemical structure group: DG02940
EFFICACY    Choleretic
DBLINKS     CAS: 7706-67-4
            PubChem: 96024543
            LigandBox: D07846
            NIKKAJI: J8.964H
ATOM        16
            1   C8x C    18.6900  -16.7300
            2   C8y C    18.6900  -18.1300
            3   C8x C    19.9024  -18.8300
            4   C8y C    21.1149  -18.1300
            5   C8y C    21.1149  -16.7300
            6   C8x C    19.9024  -16.0300
            7   O2a O    17.4776  -18.8300
            8   C1a C    16.2821  -18.1396
            9   O2a O    22.3460  -18.8410
            10  C1a C    23.5512  -18.1453
            11  C2c C    22.3460  -16.0190
            12  C2b C    23.5512  -16.7147
            13  C1a C    22.3457  -14.6301
            14  C6a C    24.7335  -16.0319
            15  O6a O    25.9275  -16.7212
            16  O6a O    24.7335  -14.6302
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 2
            13   11  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 2
///
ENTRY       D07847                      Drug
NAME        Dimefline (INN)
FORMULA     C20H21NO3
EXACT_MASS  323.1521
MOL_WEIGHT  323.3856
REMARK      ATC code: R07AB08
            Chemical structure group: DG01121
EFFICACY    Respiratory stimulant
DBLINKS     CAS: 1165-48-6
            PubChem: 96024544
            LigandBox: D07847
            NIKKAJI: J7.294J
ATOM        24
            1   C8y C    21.0700  -18.2700
            2   C8x C    21.0700  -19.6700
            3   C8x C    22.3300  -20.3700
            4   C8y C    22.3300  -17.5700
            5   C8y C    23.5200  -18.2700
            6   C8y C    23.5200  -19.6700
            7   C8y C    24.7100  -20.3700
            8   C8y C    25.9700  -19.6700
            9   C8y C    25.9700  -18.2700
            10  O2x O    24.7100  -17.5700
            11  C8y C    27.1600  -17.5700
            12  C8x C    28.3500  -18.3400
            13  C8x C    29.6100  -17.6400
            14  C8x C    29.6100  -16.2400
            15  C8x C    28.3500  -15.5400
            16  C8x C    27.1600  -16.2400
            17  O5x O    24.7100  -21.7700
            18  C1a C    27.1600  -20.3700
            19  C1b C    22.3300  -16.1700
            20  N1c N    23.5200  -15.4700
            21  C1a C    23.5200  -14.0700
            22  C1a C    24.7100  -16.1700
            23  O2a O    19.8800  -17.5700
            24  C1a C    18.6900  -18.2700
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   6 2
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  11 1
            10    5   4 2
            11    7  17 2
            12    5   6 1
            13    8  18 1
            14    6   7 1
            15    4  19 1
            16    7   8 1
            17   19  20 1
            18    8   9 2
            19   20  21 1
            20    9  10 1
            21   20  22 1
            22   10   5 1
            23    1  23 1
            24    4   1 1
            25   23  24 1
            26    9  11 1
///
ENTRY       D07848                      Drug
NAME        Dimemorfan (INN)
FORMULA     C18H25N
EXACT_MASS  255.1987
MOL_WEIGHT  255.3978
REMARK      ATC code: R05DA11
            Chemical structure group: DG01080
            Product (DG01080): D01506<JP>
EFFICACY    Antitussive
COMMENT     Opium alkaloid, morphinan
DBLINKS     CAS: 36309-01-0
            PubChem: 96024545
            LigandBox: D07848
            NIKKAJI: J17.489K
ATOM        19
            1   C1z C    22.8900  -18.6200
            2   C8y C    22.8900  -17.2900
            3   C1y C    24.0100  -19.3200
            4   C1x C    21.7700  -19.2500
            5   C1x C    23.8700  -17.6400
            6   C8y C    24.0800  -16.5900
            7   C1y C    25.2000  -18.6200
            8   C1x C    24.0100  -20.5800
            9   C1x C    21.7700  -20.5800
            10  C1x C    26.3900  -17.6400
            11  C1x C    25.2000  -17.2900
            12  C8x C    24.0800  -15.2600
            13  N1y N    26.3200  -19.3200
            14  C1x C    22.8900  -21.2800
            15  C8x C    22.8900  -14.6300
            16  C8x C    21.7700  -16.5900
            17  C8y C    21.7700  -15.2600
            18  C1a C    20.5800  -14.6300
            19  C1a C    27.7200  -19.3200
BOND        22
            1    17  15 1
            2     7  11 1
            3     9  14 1
            4    10  13 1
            5    12  15 2
            6     1   2 1
            7     1   3 1
            8     1   4 1
            9     1   5 1 #Up
            10    2  16 1
            11    2   6 2
            12   16  17 2
            13   17  18 1
            14    3   7 1
            15    3   8 1
            16    4   9 1
            17    5  10 1
            18    6  11 1
            19    6  12 1
            20    7  13 1 #Up
            21    8  14 1
            22   13  19 1
///
ENTRY       D07849                      Drug
NAME        Dimecrotic acid magnesium salt;
            Hepadial (TN)
FORMULA     (C12H13O4)2. Mg
EXACT_MASS  466.1478
MOL_WEIGHT  466.7634
REMARK      Chemical structure group: DG02940
EFFICACY    Choleretic
DBLINKS     CAS: 54283-65-7
            PubChem: 96024546
            LigandBox: D07849
            NIKKAJI: J51.497G
ATOM        33
            1   C8x C    23.4500  -19.1100
            2   C8y C    23.4500  -20.5100
            3   C8x C    24.6400  -21.2100
            4   C8y C    25.8300  -20.5100
            5   C8y C    25.8300  -19.1100
            6   C8x C    24.6400  -18.4100
            7   O2a O    22.1900  -21.2100
            8   C1a C    21.0000  -20.5100
            9   O2a O    27.0900  -21.2100
            10  C1a C    28.2800  -20.5100
            11  C2c C    27.0900  -18.3400
            12  C2b C    28.2800  -19.0400
            13  C1a C    27.0900  -17.0100
            14  C6a C    29.4700  -18.4100
            15  O6a O    30.6600  -19.0400 #-
            16  O6a O    29.4700  -17.0100
            17  Z   Mg   34.1600  -19.3200 #2+
            18  C8x C    23.4500  -19.1100
            19  C8y C    23.4500  -20.5100
            20  C8x C    24.6400  -21.2100
            21  C8y C    25.8300  -20.5100
            22  C8y C    25.8300  -19.1100
            23  C8x C    24.6400  -18.4100
            24  C2c C    27.0900  -18.3400
            25  C2b C    28.2800  -19.0400
            26  C6a C    29.4700  -18.4100
            27  O6a O    30.6600  -19.0400 #-
            28  O6a O    29.4700  -17.0100
            29  C1a C    27.0900  -17.0100
            30  O2a O    27.0900  -21.2100
            31  C1a C    28.2800  -20.5100
            32  O2a O    22.1900  -21.2100
            33  C1a C    21.0000  -20.5100
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 2
            13   11  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 2
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   19  32 1
            24   32  33 1
            25   21  30 1
            26   30  31 1
            27   22  24 1
            28   24  25 2
            29   24  29 1
            30   25  26 1
            31   26  27 1
            32   26  28 2
BRACKET     1    18.9000  -22.4000   18.9000  -14.4200
            1    32.0600  -14.3500   32.0600  -22.3300
            1  2
  ORIGINAL  1    1   2   3   4   5   6  11  12  14  15  16  13   9  10   7   8
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
///
ENTRY       D07850                      Drug
NAME        Dimethoxanate hydrochloride;
            Atuss (TN)
FORMULA     C19H22N2O3S. HCl
EXACT_MASS  394.1118
MOL_WEIGHT  394.9155
REMARK      ATC code: R05DB28
            Chemical structure group: DG01093
EFFICACY    Antitussive
DBLINKS     CAS: 518-63-8
            PubChem: 51092063
            LigandBox: D07850
ATOM        26
            1   C8x C    17.5700  -18.9700
            2   C8x C    17.5700  -20.3700
            3   C8x C    18.7600  -21.0700
            4   C8y C    20.0200  -20.3700
            5   C8y C    20.0200  -18.9700
            6   C8x C    18.7600  -18.2700
            7   S2x S    21.2100  -21.0700
            8   C8y C    22.4700  -20.3700
            9   C8y C    22.4700  -18.9700
            10  N4y N    21.2100  -18.2700
            11  C8x C    23.6600  -21.0700
            12  C8x C    24.8500  -20.3700
            13  C8x C    24.8500  -18.9700
            14  C8x C    23.6600  -18.2700
            15  C7a C    21.2100  -16.8700
            16  O7a O    22.4700  -16.1700
            17  O6a O    20.0200  -16.1700
            18  C1b C    23.6600  -16.8700
            19  C1b C    24.8500  -16.1700
            20  O2a O    26.0400  -16.8700
            21  C1b C    27.2300  -16.1700
            22  C1b C    28.4200  -16.8700
            23  N1c N    29.6100  -16.1700
            24  C1a C    30.8000  -16.8700
            25  C1a C    29.6100  -14.7700
            26  X   Cl   29.6800  -19.9500
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   15  17 2
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
///
ENTRY       D07851            Mixture   Drug
NAME        Ascorbic acid, thiamine chloride hydrochloride, pyridoxine hydrochloride, riboflavin sodium phosphate, nicotinamide and panthenol;
            C para (TN)
COMPONENT   Ascorbic acid [DR:D00018], Thiamine chloride hydrochloride [DR:D02094], Pyridoxine hydrochloride [DR:D02179], Riboflavin sodium phosphate [DR:D01622], Nicotinamide [DR:D00036], Panthenol [DR:D00193]
REMARK      Therapeutic category: 3179
            Product: D07851<JP>
EFFICACY    Supplement (vitamin complex)
INTERACTION  
DBLINKS     PubChem: 96024547
///
ENTRY       D07852                      Drug
NAME        4-Dimethylaminophenol hydrochloride;
            4-DMAP (TN)
FORMULA     C8H11NO. HCl
EXACT_MASS  173.0607
MOL_WEIGHT  173.64
REMARK      ATC code: V03AB27
EFFICACY    Antidote
COMMENT     Antidote in methemoglobinemia
DBLINKS     CAS: 5882-48-4
            PubChem: 96024548
            LigandBox: D07852
            NIKKAJI: J220.049J
ATOM        11
            1   C8x C    22.3300  -17.9200
            2   C8y C    22.3300  -19.3200
            3   C8x C    23.5200  -20.0200
            4   C8x C    24.7800  -19.3200
            5   C8y C    24.7800  -17.9200
            6   C8x C    23.5200  -17.2200
            7   O1a O    21.1400  -20.0200
            8   N1c N    25.9700  -17.2200
            9   C1a C    27.1600  -17.9200
            10  C1a C    25.9700  -15.8200
            11  X   Cl   30.8000  -18.9700
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
///
ENTRY       D07853                      Drug
NAME        Dimetindene (INN);
            Dimethindene
FORMULA     C20H24N2
EXACT_MASS  292.1939
MOL_WEIGHT  292.418
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA13 R06AB03
            Chemical structure group: DG00386
EFFICACY    Antiallergic, H1 receptor antagonist, Muscarinic acetylcholine receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
            CHRM2 [HSA:1129] [KO:K04130]
INTERACTION  
DBLINKS     CAS: 5636-83-9
            PubChem: 96024549
            LigandBox: D07853
            NIKKAJI: J8.041A
ATOM        22
            1   C8x C    19.8100  -18.6900
            2   C8x C    19.8100  -20.0900
            3   C8x C    21.0000  -20.7900
            4   C8x C    21.0000  -17.9900
            5   C8y C    22.2600  -18.6900
            6   C8y C    22.2600  -20.0900
            7   C1x C    23.5900  -20.5800
            8   C2y C    24.3600  -19.3900
            9   C2y C    23.5900  -18.2700
            10  C1b C    25.7600  -19.3900
            11  C1b C    26.4600  -20.6500
            12  N1c N    27.8600  -20.6500
            13  C1a C    28.5600  -21.8400
            14  C1a C    28.5600  -19.4600
            15  C1c C    23.5900  -16.8700
            16  C8y C    24.7800  -16.1700
            17  C1a C    22.3300  -16.1700
            18  C8x C    25.9700  -16.8700
            19  C8x C    27.1600  -16.1700
            20  C8x C    27.1600  -14.7700
            21  C8x C    25.9700  -14.0700
            22  N5x N    24.7800  -14.7700
BOND        24
            1    12  14 1
            2     2   3 1
            3     9  15 1
            4     3   6 2
            5    15  16 1
            6     5   6 1
            7    15  17 1
            8     6   7 1
            9     7   8 1
            10    8   9 2
            11    9   5 1
            12    5   4 2
            13   16  18 2
            14   18  19 1
            15   19  20 2
            16   20  21 1
            17   21  22 2
            18   22  16 1
            19    8  10 1
            20    4   1 1
            21   10  11 1
            22   11  12 1
            23   12  13 1
            24    1   2 2
///
ENTRY       D07854                      Drug
NAME        Dimetotiazine (INN);
            Fonazine;
            Migristene (TN)
FORMULA     C19H25N3O2S2
EXACT_MASS  391.1388
MOL_WEIGHT  391.5507
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: N02CX05
            Chemical structure group: DG00843
            Product (DG00843): D01902<JP>
EFFICACY    Antimigraine, Serotonin receptor antagonist, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 7456-24-8
            PubChem: 96024550
            LigandBox: D07854
            NIKKAJI: J8.938I
ATOM        26
            1   S2x S    22.3300  -21.4200
            2   N1y N    22.3300  -18.6200
            3   C8y C    23.5900  -19.3200
            4   C8y C    23.5900  -20.7200
            5   C8x C    24.7800  -21.4200
            6   C8x C    25.9700  -20.7200
            7   C8y C    25.9700  -19.3200
            8   C8x C    24.7800  -18.6200
            9   C8y C    21.1400  -20.7200
            10  C8y C    21.1400  -19.3200
            11  C8x C    19.9500  -18.6200
            12  C8x C    18.6900  -19.3200
            13  C8x C    18.6900  -20.7200
            14  C8x C    19.9500  -21.4200
            15  C1b C    22.3300  -17.2200
            16  C1c C    23.5900  -16.5200
            17  C1a C    24.7800  -17.2200
            18  N1c N    23.5900  -15.1200
            19  C1a C    24.7800  -14.4200
            20  C1a C    22.3300  -14.4200
            21  S4a S    27.2300  -18.6200
            22  N1c N    28.4200  -19.3200
            23  O3c O    28.2100  -17.6400
            24  O3c O    26.2500  -17.6400
            25  C1a C    29.6100  -18.6900
            26  C1a C    28.4200  -20.7900
BOND        28
            1     1   4 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     3   2 1
            9     2  15 1
            10    3   4 2
            11   15  16 1
            12    4   5 1
            13    5   6 2
            14   16  17 1
            15   16  18 1
            16    6   7 1
            17   18  19 1
            18    7   8 2
            19   18  20 1
            20    8   3 1
            21    2  10 1
            22    9   1 1
            23    7  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 2
            27   22  25 1
            28   22  26 1
///
ENTRY       D07855                      Drug
NAME        Dimetridazole (INN);
            Alazol [veterinary] (TN)
FORMULA     C5H7N3O2
EXACT_MASS  141.0538
MOL_WEIGHT  141.128
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
EFFICACY    Antiprotozoal (veterinary)
DBLINKS     CAS: 551-92-8
            PubChem: 96024551
            LigandBox: D07855
            NIKKAJI: J4.401F
ATOM        10
            1   N4y N    25.6900  -17.7100
            2   C8y C    25.2700  -18.9700
            3   C8y C    24.5700  -16.8700
            4   C1a C    26.7400  -17.0800
            5   C8x C    23.9400  -18.9700
            6   N2b N    26.0400  -20.0200 #+
            7   N5x N    23.5200  -17.7100
            8   C1a C    24.5700  -15.5400
            9   O3a O    27.2300  -21.2100
            10  O3a O    24.5700  -21.2100 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     6   9 2
            9     6  10 1
            10    5   7 1
///
ENTRY       D07856                      Drug
NAME        Dimpylate (INN);
            Diazinon;
            New Z Diazinon (TN);
            Optimizer Insecticide (TN)
FORMULA     C12H21N2O3PS
EXACT_MASS  304.1011
MOL_WEIGHT  304.3455
REMARK      Same as: C14324
EFFICACY    Insecticide (veterinary), Acetylcholinesterase inhibitor
COMMENT     Organophosphorus, Phosphorothioate
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 333-41-5
            PubChem: 96024552
            ChEBI: 34682
            LigandBox: D07856
            NIKKAJI: J3.278F
ATOM        19
            1   O2b O    29.4167  -23.6011
            2   C1b C    31.7983  -22.2702
            3   C1a C    30.6075  -21.4997
            4   P1a P    30.6075  -24.3016
            5   O2b O    30.6075  -25.7025
            6   C1b C    31.7983  -26.4030
            7   C1a C    32.9891  -25.7025
            8   O2b O    31.7983  -23.6011
            9   S0  S    29.3467  -25.0020
            10  C8y C    28.1559  -24.3016
            11  C8x C    26.9651  -23.6011
            12  C8y C    25.7743  -24.3016
            13  N5x N    25.7743  -25.7025
            14  C8y C    26.9651  -26.4030
            15  N5x N    28.1559  -25.7025
            16  C1a C    24.5134  -23.6011
            17  C1c C    26.9650  -27.8740
            18  C1a C    25.7042  -28.5044
            19  C1a C    28.1559  -28.5744
BOND        19
            1     1   4 1
            2     8   2 1
            3     2   3 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     8   4 1
            8     4   9 2
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   12  16 1
            17   14  17 1
            18   17  18 1
            19   17  19 1
///
ENTRY       D07857                      Drug
NAME        Dinitolmide (INN);
            D.O.T. (TN)
FORMULA     C8H7N3O5
EXACT_MASS  225.0386
MOL_WEIGHT  225.1583
EFFICACY    Antiprotozoal, Coccidiostat (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 148-01-6
            PubChem: 96024553
            ChEBI: 174162
            LigandBox: D07857
            NIKKAJI: J2.959I
ATOM        16
            1   C8y C    17.0800  -17.8500
            2   C8x C    17.0800  -19.2500
            3   C8y C    18.2924  -19.9500
            4   C8y C    19.5049  -19.2500
            5   C8y C    19.5049  -17.8500
            6   C8x C    18.2924  -17.1500
            7   N2b N    18.2924  -21.3498 #+
            8   C1a C    20.7360  -19.9610
            9   C5a C    20.7360  -17.1390
            10  N1a N    21.9412  -17.8347
            11  O5a O    20.7357  -15.7501
            12  N2b N    15.8676  -17.1500 #+
            13  O3a O    14.6721  -17.8404 #-
            14  O3a O    15.8675  -15.7502
            15  O3a O    17.0632  -22.0597 #-
            16  O3a O    19.4880  -22.0402
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
            12    1  12 1
            13   12  13 1
            14   12  14 2
            15    7  15 1
            16    7  16 2
///
ENTRY       D07858                      Drug
NAME        Diosmin (INN);
            Daflon (TN)
FORMULA     C28H32O15
EXACT_MASS  608.1741
MOL_WEIGHT  608.5447
REMARK      Same as: C10039
            ATC code: C05CA03
EFFICACY    Vascular protectant
COMMENT     Bioflavonoid
            Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 520-27-4
            PubChem: 96024554
            ChEBI: 4631
            LigandBox: D07858
            NIKKAJI: J6.600A
ATOM        43
            1   C8y C    27.3700  -19.1800
            2   C8y C    27.3700  -17.8500
            3   C8y C    28.5600  -19.8800
            4   C8y C    26.1800  -19.8800
            5   O2x O    28.6300  -17.1500
            6   C8x C    26.1800  -17.1500
            7   C8x C    29.8200  -19.2500
            8   O5x O    28.5600  -21.2800
            9   C8x C    24.9900  -19.1800
            10  O1a O    26.1800  -21.2800
            11  C8y C    29.8200  -17.8500
            12  C8y C    24.9900  -17.8500
            13  O2a O    23.8000  -17.1500
            14  C1y C    22.4000  -17.8500
            15  O2x O    21.2100  -17.1500
            16  C1y C    22.4000  -19.1800
            17  C1y C    20.0200  -17.8500
            18  C1y C    21.2100  -19.8800
            19  O1a O    23.5900  -19.8800
            20  C1y C    20.0200  -19.1800
            21  C1b C    18.8300  -17.1500
            22  O1a O    21.2100  -21.2800
            23  O1a O    18.8300  -19.8800
            24  C8y C    31.0100  -17.1500
            25  C8x C    31.0100  -15.7500
            26  C8x C    32.2000  -17.8500
            27  C8y C    32.2000  -15.0500
            28  C8x C    33.3900  -17.1500
            29  C8y C    33.3900  -15.7500
            30  O1a O    32.2000  -13.6500
            31  O2a O    34.6500  -15.0500
            32  C1a C    35.8400  -15.7500
            33  O2a O    17.5700  -17.8500
            34  C1y C    13.7200  -18.6900
            35  C1y C    13.7200  -20.0900
            36  C1y C    14.9100  -20.7900
            37  C1y C    16.1000  -20.0900
            38  C1y C    16.1000  -18.6900
            39  O2x O    14.9100  -17.9900
            40  C1a C    12.4600  -17.9900
            41  O1a O    12.4600  -20.7900
            42  O1a O    14.9100  -22.1900
            43  O1a O    17.2900  -20.7900
BOND        47
            1    17  20 1
            2    17  21 1 #Up
            3    18  22 1 #Up
            4    20  23 1 #Down
            5     7  11 2
            6     9  12 1
            7    18  20 1
            8    11  24 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    2   6 1
            14    3   7 1
            15    3   8 2
            16    4   9 2
            17   24  25 1
            18   24  26 2
            19   25  27 2
            20   26  28 1
            21   27  29 1
            22   27  30 1
            23   29  31 1
            24   31  32 1
            25   28  29 2
            26   21  33 1
            27    4  10 1
            28    5  11 1
            29    6  12 2
            30   12  13 1
            31   14  13 1 #Up
            32   14  15 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   38  39 1
            38   39  34 1
            39   38  33 1 #Up
            40   14  16 1
            41   34  40 1 #Down
            42   15  17 1
            43   35  41 1 #Up
            44   16  18 1
            45   36  42 1 #Down
            46   16  19 1 #Down
            47   37  43 1 #Down
///
ENTRY       D07859            Mixture   Drug
NAME        Ascorbic acid, thiamine nitrate, nicotinamide, calcium pantothenate, pyridoxine hydrochloride and riboflavin;
            Wasser-V (TN)
COMPONENT   Ascorbic acid [DR:D00018], Thiamine nitrate [DR:D03277], Nicotinamide [DR:D00036], Calcium pantothenate [DR:D01082], Pyridoxine hydrochloride [DR:D02179], Riboflavin [DR:D00050]
EFFICACY    Anti-inflammatory, Supplement (vitamin complex)
DBLINKS     PubChem: 96024555
///
ENTRY       D07860                      Drug
NAME        Dioxopromethazine hydrochloride;
            Prothanon gel (TN)
FORMULA     C17H20N2O2S. xHCl
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 13754-57-9
            PubChem: 96024556
            LigandBox: D07860
ATOM        23
            1   C8x C    20.5100  -18.8300
            2   C8x C    20.5100  -20.2300
            3   C8x C    21.7000  -20.9300
            4   C8y C    22.9600  -20.2300
            5   C8y C    22.9600  -18.8300
            6   C8x C    21.7000  -18.1300
            7   S2x S    24.1500  -20.9300
            8   C8y C    25.3400  -20.2300
            9   C8y C    25.3400  -18.8300
            10  N4y N    24.1500  -18.1300
            11  C8x C    26.6000  -20.9300
            12  C8x C    27.7900  -20.2300
            13  C8x C    27.7900  -18.8300
            14  C8x C    26.6000  -18.1300
            15  O3c O    23.1700  -21.9100
            16  O3c O    25.1300  -21.9100
            17  C1b C    24.1500  -16.7300
            18  C1c C    25.3400  -16.0300
            19  C1a C    26.6000  -16.7300
            20  N1c N    25.3400  -14.6300
            21  C1a C    26.6000  -13.9300
            22  C1a C    24.1500  -13.9300
            23  X   Cl   30.9400  -19.1100
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    7  15 2
            18    7  16 2
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   20  22 1
BRACKET     1    29.4700  -19.8800   29.4700  -18.2000
            1    32.1300  -18.2000   32.1300  -19.8800
            1  x
  ORIGINAL  1   23
  REPEAT    1 
///
ENTRY       D07861                      Drug
NAME        Diphenoxylate (INN)
FORMULA     C30H32N2O2
EXACT_MASS  452.2464
MOL_WEIGHT  452.5873
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      Same as: C07872
            ATC code: A07DA01
            Chemical structure group: DG00090
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 915-30-0
            PubChem: 96024557
            ChEBI: 4639
            LigandBox: D07861
            NIKKAJI: J7.167F
ATOM        34
            1   C8x C    20.0200  -21.9100
            2   C8x C    20.0200  -23.3100
            3   C8x C    21.2100  -24.0100
            4   C8x C    22.4000  -23.3100
            5   C8y C    22.4000  -21.9100
            6   C8x C    21.2100  -21.2800
            7   C8x C    24.7800  -23.3100
            8   C8y C    24.7800  -21.9100
            9   C1d C    23.5900  -21.2800
            10  C8x C    25.9000  -24.0100
            11  C8x C    27.0900  -23.3100
            12  C8x C    27.0900  -21.9100
            13  C8x C    25.9000  -21.2800
            14  C1b C    23.5900  -19.8800
            15  C1b C    24.7800  -19.1800
            16  C3b C    22.4000  -20.5800
            17  N3a N    21.2100  -19.8800
            18  N1y N    24.7800  -17.8500
            19  C1x C    25.9000  -17.1500
            20  C1x C    25.9000  -15.7500
            21  C1z C    24.7100  -15.1200
            22  C1x C    23.5900  -15.7500
            23  C1x C    23.5900  -17.1500
            24  C7a C    24.7100  -13.7200
            25  O6a O    23.5200  -13.0200
            26  O7a O    25.9000  -13.0200
            27  C8y C    22.5400  -13.8600
            28  C8x C    22.5400  -12.4600
            29  C8x C    21.3500  -11.8300
            30  C8x C    20.1600  -12.4600
            31  C8x C    20.1600  -13.8600
            32  C8x C    21.3500  -14.5600
            33  C1b C    27.0900  -13.7200
            34  C1a C    28.2800  -13.0200
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   15  14 1
            17    9  16 1
            18   16  17 3
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 2
            28   24  26 1
            29   21  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   26  33 1
            37   33  34 1
///
ENTRY       D07862                      Drug
NAME        Diphenylpyraline (INN)
FORMULA     C19H23NO
EXACT_MASS  281.178
MOL_WEIGHT  281.392
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Respiratory system agent
             DG01616  Xanthine derivative
REMARK      ATC code: R06AA07
            Chemical structure group: DG01094
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 147-20-6
            PubChem: 96024558
            ChEBI: 59788
            LigandBox: D07862
            NIKKAJI: J5.838F
ATOM        21
            1   C8x C    19.9500  -19.3200
            2   C8x C    19.9500  -20.7200
            3   C8x C    21.1400  -21.4200
            4   C8x C    22.4000  -20.7200
            5   C8y C    22.4000  -19.3200
            6   C8x C    21.1400  -18.6200
            7   C1c C    23.5900  -18.6200
            8   C8y C    24.7800  -19.3200
            9   O2a O    23.5900  -17.2200
            10  C8x C    24.7800  -20.7200
            11  C8x C    26.0400  -21.4200
            12  C8x C    27.2300  -20.7200
            13  C8x C    27.2300  -19.3200
            14  C8x C    26.0400  -18.6200
            15  C1y C    24.7800  -16.5200
            16  C1x C    26.0400  -17.2200
            17  C1x C    27.2300  -16.5200
            18  N1y N    27.2300  -15.1200
            19  C1x C    26.0400  -14.4200
            20  C1x C    24.7800  -15.1200
            21  C1a C    28.4200  -14.4200
BOND        23
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     8  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   8 1
            10    9  15 1
            11    5   7 1
            12    7   8 1
            13    1   2 2
            14    7   9 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  15 1
            21    2   3 1
            22   18  21 1
            23    3   4 2
///
ENTRY       D07863                      Drug
NAME        Diprenorphine (INN)
FORMULA     C26H35NO4
EXACT_MASS  425.2566
MOL_WEIGHT  425.5604
CLASS       Analgesic
             DG01587  Opioid receptor agonist/antagonist
REMARK      Same as: C11794
            Chemical structure group: DG01273
EFFICACY    Antidote, Narcotic antagonist, Opioid receptor agonist/antagonist
COMMENT     Morphinan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 14357-78-9
            PubChem: 96024559
            ChEBI: 4650
            LigandBox: D07863
            NIKKAJI: J87.543K
ATOM        31
            1   C1z C    20.6500  -21.7700
            2   C1z C    21.8400  -22.4700
            3   C1y C    19.4600  -22.4700
            4   C8y C    20.6500  -20.4400
            5   C1x C    21.8400  -21.0700
            6   C1y C    23.0300  -21.7700
            7   C1x C    21.8400  -23.8700
            8   C1x C    21.2800  -23.5200
            9   C1z C    19.4600  -23.8000
            10  O2x O    18.8300  -20.9300
            11  C8y C    19.5300  -19.7400
            12  C8y C    21.9100  -19.7400
            13  C1x C    24.2200  -21.0700
            14  N1y N    24.2200  -22.4700
            15  C1x C    23.1000  -20.4400
            16  C1y C    20.6500  -24.5000
            17  C1x C    20.0900  -22.8200
            18  C8y C    19.5300  -18.3400
            19  C8x C    21.9100  -18.3400
            20  C1b C    25.4100  -21.8400
            21  C8x C    20.7200  -17.6400
            22  O1a O    18.3400  -17.6400
            23  C1y C    26.6000  -22.5400
            24  C1x C    27.3000  -23.7300
            25  C1x C    28.0000  -22.5400
            26  C1d C    21.3500  -25.6900
            27  C1a C    22.7500  -25.6900
            28  C1a C    20.6500  -26.8800
            29  O1a O    22.0500  -26.8800
            30  C1a C    17.0800  -23.8000
            31  O2a O    18.2700  -24.5000
BOND        37
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Down
            5     3   9 1
            6     3  10 1 #Down
            7     4  11 1
            8     4  12 2
            9     5  13 1
            10    6  14 1 #Up
            11    6  15 1
            12    7  16 1
            13    8  17 1
            14   11  18 2
            15   12  19 1
            16   14  20 1
            17   18  21 1
            18   18  22 1
            19    9  16 1
            20    9  17 1 #Down
            21   10  11 1
            22   12  15 1
            23   14  13 1 #Up
            24   19  21 2
            25    1   2 1
            26   20  23 1
            27    1   3 1
            28    1   4 1
            29   23  24 1
            30   23  25 1
            31   25  24 1
            32   16  26 1
            33   26  27 1
            34   26  28 1
            35   26  29 1
            36   30  31 1
            37   31   9 1
///
ENTRY       D07864                      Drug
NAME        Diprenorphine hydrochloride;
            Large Animal Revivon (TN)
FORMULA     C26H35NO4. HCl
EXACT_MASS  461.2333
MOL_WEIGHT  462.0213
CLASS       Analgesic
             DG01587  Opioid receptor agonist/antagonist
REMARK      Chemical structure group: DG01273
EFFICACY    Antidote, Narcotic antagonist, Opioid receptor agonist/antagonist
COMMENT     Morphinan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 16808-86-9
            PubChem: 96024560
            LigandBox: D07864
            NIKKAJI: J391.486K
ATOM        32
            1   X   Cl   26.9006  -26.7551
            2   C1z C    20.7900  -22.4000
            3   C1z C    21.9800  -23.1000
            4   C1y C    19.6000  -23.1000
            5   C8y C    20.7900  -21.0700
            6   C1x C    21.9800  -21.7000
            7   C1y C    23.2400  -22.4000
            8   C1x C    21.9800  -24.5000
            9   C1x C    21.4200  -24.1500
            10  C1z C    19.6000  -24.4300
            11  O2x O    18.9700  -21.5600
            12  C8y C    19.6700  -20.3700
            13  C8y C    22.0500  -20.3700
            14  C1x C    24.3600  -21.7000
            15  N1y N    24.3600  -23.1000
            16  C1x C    23.2400  -21.0700
            17  C1y C    20.7900  -25.1300
            18  C1x C    20.2300  -23.4500
            19  C8y C    19.6700  -18.9700
            20  C8x C    22.0500  -18.9700
            21  C1b C    25.5500  -22.4700
            22  C8x C    20.8600  -18.2700
            23  O1a O    18.4800  -18.2700
            24  C1y C    26.7400  -23.1700
            25  C1x C    27.4400  -24.3600
            26  C1x C    28.1400  -23.1700
            27  C1d C    21.4900  -26.3200
            28  C1a C    22.8900  -26.3200
            29  C1a C    20.7900  -27.5100
            30  O1a O    22.1900  -27.5100
            31  C1a C    17.2200  -24.4300
            32  O2a O    18.4100  -25.1300
BOND        37
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 1
            4     3   9 1 #Down
            5     4  10 1
            6     4  11 1 #Down
            7     5  12 1
            8     5  13 2
            9     6  14 1
            10    7  15 1 #Up
            11    7  16 1
            12    8  17 1
            13    9  18 1
            14   12  19 2
            15   13  20 1
            16   15  21 1
            17   19  22 1
            18   19  23 1
            19   10  17 1
            20   10  18 1 #Down
            21   11  12 1
            22   13  16 1
            23   15  14 1 #Up
            24   20  22 2
            25    2   3 1
            26   21  24 1
            27    2   4 1
            28    2   5 1
            29   24  25 1
            30   24  26 1
            31   26  25 1
            32   17  27 1
            33   27  28 1
            34   27  29 1
            35   27  30 1
            36   31  32 1
            37   32  10 1
///
ENTRY       D07865                      Drug
NAME        Dixyrazine;
            Esucos (TN)
FORMULA     C24H33N3O2S
EXACT_MASS  427.2293
MOL_WEIGHT  427.6027
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB01
EFFICACY    Antipsychotic, Neuroleptic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 2470-73-7
            PubChem: 96024561
            LigandBox: D07865
            NIKKAJI: J21.394B
ATOM        30
            1   C8x C    13.8600  -17.0100
            2   C8x C    13.8600  -18.4100
            3   C8x C    15.0724  -19.1100
            4   C8y C    16.2849  -18.4100
            5   C8y C    16.2849  -17.0100
            6   C8x C    15.0724  -16.3100
            7   S2x S    17.4973  -19.1100
            8   C8y C    18.7097  -18.4100
            9   C8y C    18.7097  -17.0100
            10  N4y N    17.4973  -16.3100
            11  C8x C    19.9222  -19.1100
            12  C8x C    21.1346  -18.4100
            13  C8x C    21.1346  -17.0100
            14  C8x C    19.9222  -16.3100
            15  C1b C    17.4973  -14.9100
            16  C1c C    18.7118  -14.2088
            17  C1b C    19.9083  -14.8998
            18  N1y N    21.0951  -14.2146
            19  C1x C    22.2866  -14.9028
            20  C1x C    23.4991  -14.2029
            21  N1y N    23.4993  -12.8029
            22  C1x C    22.3078  -12.1148
            23  C1x C    21.0953  -12.8146
            24  C1b C    24.7324  -12.1100
            25  C1b C    25.9449  -12.8100
            26  O2a O    27.1573  -12.1100
            27  C1b C    28.3697  -12.8100
            28  C1b C    29.5822  -12.1100
            29  O1a O    30.7946  -12.8100
            30  C1a C    18.7118  -12.8102
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   16  30 1
///
ENTRY       D07866                      Drug
NAME        Docetaxel (JAN/INN);
            Docetaxel (TN);
            Taxotere (TN)
FORMULA     C43H53NO14
EXACT_MASS  807.3466
MOL_WEIGHT  807.8792
SOURCE      Taxus baccata [TAX:25629]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C11231
            Therapeutic category: 4240
            ATC code: L01CD02
            Chemical structure group: DG00694
            Product (DG00694): D07866<JP/US> D02165<JP/US>
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
  DISEASE   Breast cancer [DS:H00031]
            Non-small cell lung cancer [DS:H00014]
            Prostate cancer [DS:H00024]
            Gastric adenocarcinoma [DS:H00018]
            Head and neck cancer [DS:H02420]
COMMENT     Taxane derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 114977-28-5
            PubChem: 96024562
            ChEBI: 4672
            PDB-CCD: TXL
            LigandBox: D07866
            NIKKAJI: J314.049K
ATOM        58
            1   C1y C    29.3300  -16.3100
            2   C1z C    30.4500  -16.9400
            3   C1y C    28.5600  -17.1500
            4   C1z C    29.3300  -14.9800
            5   C1y C    31.5700  -16.3100
            6   C1x C    31.6400  -17.6400
            7   O7a O    30.4500  -19.1800
            8   C1z C    26.1100  -17.1500
            9   O7a O    28.5600  -19.4600
            10  C5x C    27.7200  -13.9300
            11  C1y C    30.4500  -14.3500
            12  C1a C    29.0500  -13.7200
            13  O2x O    32.6200  -17.0100
            14  C1x C    31.5700  -14.9800
            15  C7a C    31.6400  -19.8800
            16  C1z C    26.1100  -15.8200
            17  C1x C    24.9900  -17.7800
            18  O1a O    26.1100  -18.3400
            19  C7a C    27.4400  -20.0900
            20  C1y C    24.9900  -13.9300
            21  O5x O    27.7200  -12.5300
            22  O1a O    30.4500  -13.0900
            23  C1a C    32.8300  -19.1800
            24  O6a O    31.6400  -21.2800
            25  C2y C    24.9900  -15.1900
            26  C1a C    27.1600  -14.8400
            27  C1a C    27.1600  -16.3100
            28  C1y C    23.8700  -17.1500
            29  C8y C    27.4400  -21.3500
            30  O6a O    26.3900  -19.3900
            31  O1a O    23.9400  -13.3000
            32  C2y C    23.8700  -15.8200
            33  O7a O    22.4700  -17.8500
            34  C1a C    22.8200  -14.9100
            35  C7a C    21.2800  -17.2200
            36  C1c C    20.1600  -17.8500
            37  O6a O    21.2800  -15.8900
            38  C1c C    19.0400  -17.2200
            39  O1a O    20.1600  -19.1800
            40  C8y C    17.8500  -17.8500
            41  N1b N    19.0400  -15.8900
            42  C8x C    16.7300  -17.2200
            43  C8x C    17.8500  -19.1800
            44  C7a C    17.8500  -15.1900
            45  C8x C    15.5400  -17.8500
            46  C8x C    16.7300  -19.8800
            47  O7a O    17.8500  -13.8600
            48  O6a O    16.7300  -15.8900
            49  C8x C    15.5400  -19.1800
            50  C1d C    16.6600  -13.2300
            51  C1a C    16.6600  -11.8300
            52  C1a C    15.4700  -13.8600
            53  C1a C    15.4700  -12.5300
            54  C8x C    26.2500  -21.9800
            55  C8x C    26.2500  -23.3800
            56  C8x C    27.4400  -24.0800
            57  C8x C    28.6300  -23.4500
            58  C8x C    28.6300  -22.0500
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1
///
ENTRY       D07867                      Drug
NAME        Dolasetron (INN)
FORMULA     C19H20N2O3
EXACT_MASS  324.1474
MOL_WEIGHT  324.3737
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C07866
            ATC code: A04AA04
            Chemical structure group: DG00063
            Product (DG00063): D00725<US>
EFFICACY    Anti-emetic, Antimigraine, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 115956-12-2
            PubChem: 96024563
            ChEBI: 4682
            LigandBox: D07867
            NIKKAJI: J332.097I
ATOM        24
            1   O7a O    24.2200  -19.5300
            2   C1y C    23.2400  -18.9700
            3   C7a C    25.6900  -19.5300
            4   C8y C    26.3900  -18.4100
            5   O6a O    26.3900  -20.7900
            6   C8y C    27.7200  -18.3400
            7   C8y C    28.0000  -16.9400
            8   N4x N    26.8800  -16.3100
            9   C8x C    25.8300  -17.1500
            10  C8x C    28.6300  -19.2500
            11  C8x C    29.9600  -18.8300
            12  C8x C    30.2400  -17.5000
            13  C8x C    29.2600  -16.5900
            14  C1y C    21.1400  -18.3400
            15  N1y N    21.6300  -15.7500
            16  C1x C    20.3000  -18.9700
            17  C1x C    22.3300  -18.3400
            18  C1y C    21.6300  -17.0800
            19  C1x C    20.4400  -15.0500
            20  C1y C    19.2500  -17.0800
            21  C1x C    20.4400  -17.7800
            22  C1x C    22.8200  -17.7800
            23  C5x C    19.2500  -15.7500
            24  O5x O    18.0600  -15.0500
BOND        28
            1     2   1 1
            2     1   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 2
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15   14  15 1
            16   14  16 1
            17   14  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   17   2 1
            22   18  21 1
            23   18  22 1
            24   19  23 1
            25   23  24 2
            26   20  21 1
            27   20  23 1
            28    2  22 1
///
ENTRY       D07868                      Drug
NAME        Domperidone maleate;
            Domperidone (TN)
FORMULA     C22H24ClN5O2. C4H4O4
EXACT_MASS  541.1728
MOL_WEIGHT  541.9834
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Gastrointestinal agent
             DG01763  Propulsive
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A03FA03
            Chemical structure group: DG00057
            Product (DG00057): D01745<JP>
EFFICACY    Anti-emetic, Prokinetic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 99497-03-7
            PubChem: 96024564
            ChEBI: 59812
            LigandBox: D07868
ATOM        38
            1   C2b C    22.0446  -18.6872
            2   C2b C    20.7148  -18.6872
            3   C6a C    19.9449  -19.8771
            4   O6a O    18.5452  -19.8771
            5   O6a O    20.6448  -21.1369
            6   C6a C    22.7445  -19.9470
            7   O6a O    22.0446  -21.1369
            8   O6a O    24.1442  -19.9642
            9   C1x C     7.4200  -14.9800
            10  C1y C     7.4200  -16.4500
            11  C1x C     8.6100  -17.1500
            12  C1x C     9.8000  -16.4500
            13  N1y N     9.8000  -14.9800
            14  C1x C     8.6100  -14.2800
            15  N4y N     6.1600  -17.1500
            16  C1b C    11.0600  -14.2800
            17  C1b C    12.2500  -14.9800
            18  C1b C    13.4400  -14.2800
            19  N4y N    14.6300  -14.9800
            20  C8y C     5.0400  -16.3100
            21  N4x N     3.9200  -17.1500
            22  C8y C     4.4100  -18.4100
            23  C8y C     5.8100  -18.4100
            24  C8x C     3.7100  -19.7400
            25  C8y C     4.4800  -20.8600
            26  C8x C     5.8800  -20.8600
            27  C8x C     6.5100  -19.6700
            28  X   Cl    3.7800  -22.0500
            29  O5x O     5.0400  -14.9100
            30  C8y C    15.0500  -16.3800
            31  N4x N    16.4500  -16.3800
            32  C8y C    16.9400  -15.0500
            33  C8y C    15.8200  -14.2100
            34  O5x O    14.2100  -17.5000
            35  C8x C    18.3400  -14.3500
            36  C8x C    18.3400  -12.9500
            37  C8x C    17.0800  -12.2500
            38  C8x C    15.8200  -12.9500
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     1   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   15  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   15  23 1
            24   22  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   23  27 2
            29   25  28 1
            30   20  29 2
            31   19  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   19  33 1
            36   30  34 2
            37   32  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   33  38 2
///
ENTRY       D07869                      Drug
NAME        Donepezil (JAN/INN);
            Donaz (TN)
FORMULA     C24H29NO3
EXACT_MASS  379.2147
MOL_WEIGHT  379.492
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01968  Antidementia agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06DA02
            Chemical structure group: DG00983
            Product (DG00983): D00670<JP/US>
            Product (mixture): D11387<US>
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 120014-06-4
            PubChem: 96024565
            ChEBI: 53289
            LigandBox: D07869
            NIKKAJI: J549.465F
ATOM        28
            1   C8y C    26.5300  -17.3600
            2   C8x C    26.5300  -18.7600
            3   C8x C    27.7200  -19.4600
            4   C8x C    28.9100  -18.7600
            5   C8x C    28.9100  -17.3600
            6   C8x C    27.7200  -16.6600
            7   C1b C    25.2700  -16.6600
            8   N1y N    24.0800  -17.3600
            9   C1x C    22.8900  -16.6600
            10  C1x C    21.7000  -17.3600
            11  C1y C    21.7000  -18.7600
            12  C1x C    22.8900  -19.4600
            13  C1x C    24.0800  -18.7600
            14  C1b C    20.4400  -19.4600
            15  C1y C    19.2500  -18.7600
            16  C5x C    19.2500  -17.3600
            17  C8y C    17.9900  -16.8700
            18  C8y C    17.0800  -17.9900
            19  C1x C    17.9200  -19.1800
            20  O5x O    20.4400  -16.5900
            21  C8x C    17.4300  -15.5400
            22  C8y C    16.0300  -15.3300
            23  C8y C    15.1900  -16.4500
            24  C8x C    15.6800  -17.7800
            25  O2a O    15.5400  -14.0700
            26  C1a C    14.2100  -14.0700
            27  O2a O    13.8600  -16.4500
            28  C1a C    13.0900  -15.2600
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   16  20 2
            23   17  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   18  24 2
            28   22  25 1
            29   25  26 1
            30   23  27 1
            31   27  28 1
///
ENTRY       D07870                      Drug
NAME        Dopamine (INN);
            Medopa (TN)
FORMULA     C8H11NO2
EXACT_MASS  153.079
MOL_WEIGHT  153.1784
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
            Neuropsychiatric agent
             DG01472  Dopamine agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
              DG03179  MAOB substrate
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Same as: C03758
            ATC code: C01CA04
            Chemical structure group: DG00213
            Product (DG00213): D00633<JP/US>
EFFICACY    Cardiotonic, Dopamine receptor agonist
COMMENT     Catecholamine derivative
            Precursor of Norepinephrine
            Neurotransmitter
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
METABOLISM  Enzyme: MAOB [HSA:4129], COMT [HSA:1312]
            Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 51-61-6
            PubChem: 96024566
            ChEBI: 18243
            PDB-CCD: LDP
            LigandBox: D07870
            NIKKAJI: J4.120C
ATOM        11
            1   C8y C    27.5800  -20.4400
            2   C8x C    26.3200  -19.7400
            3   C8x C    27.5800  -21.9100
            4   C1b C    28.8400  -19.7400
            5   C8y C    25.1300  -20.4400
            6   C8x C    26.3200  -22.6100
            7   C1b C    30.0300  -20.4400
            8   C8y C    25.1300  -21.9100
            9   O1a O    23.9400  -19.7400
            10  N1a N    31.2200  -19.7400
            11  O1a O    23.9400  -22.5400
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2
///
ENTRY       D07871                      Drug
NAME        Dorzolamide (INN);
            Trusopt (TN)
FORMULA     C10H16N2O4S3
EXACT_MASS  324.0272
MOL_WEIGHT  324.44
CLASS       Cardiovascular agent
             DG01534  Carbonic anhydrase inhibitor
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C06969
            ATC code: S01EC03
            Chemical structure group: DG01135
            Product (DG01135): D00653<JP/US>
EFFICACY    Antiglaucoma, Carbonic anhydrase inhibitor
COMMENT     Diuretic action
TARGET      CA [HSA:759 760 761 762 763 11238 765 766 767 768 771 377677 23632] [KO:K01672 K18245 K18246]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 120279-96-1
            PubChem: 96024567
            ChEBI: 4702
            PDB-CCD: ETS
            LigandBox: D07871
            NIKKAJI: J488.895B
ATOM        19
            1   C8y C    19.3200  -14.9100
            2   C8y C    19.3200  -16.3100
            3   S2x S    20.5100  -14.2800
            4   S2x S    17.9900  -14.4900
            5   C1y C    20.5100  -17.0100
            6   C8x C    17.9900  -16.7300
            7   C1y C    21.7000  -14.9100
            8   O3c O    19.2500  -13.3700
            9   O3c O    21.6300  -13.4400
            10  C8y C    17.2200  -15.6100
            11  C1x C    21.7000  -16.3100
            12  N1b N    20.5100  -18.4100
            13  C1a C    22.8900  -14.2800
            14  S4a S    15.8200  -15.6100
            15  C1b C    21.7000  -19.0400
            16  N1a N    15.8200  -17.2200
            17  O3c O    15.8200  -14.2800
            18  O3c O    14.3500  -15.6100
            19  C1a C    21.7314  -20.4396
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    7  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    6  10 2
            19    7  11 1
            20   15  19 1
///
ENTRY       D07872                      Drug
NAME        Dosulepin (INN);
            Dothiepin;
            Dothep (TN)
FORMULA     C19H21NS
EXACT_MASS  295.1395
MOL_WEIGHT  295.4417
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N06AA16
            Chemical structure group: DG00940
            Product (DG00940): D01546<JP>
EFFICACY    Antidepressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 113-53-1
            PubChem: 96024568
            LigandBox: D07872
            NIKKAJI: J2.890H J524.977E
ATOM        21
            1   C1x C    21.9800  -21.2100
            2   C8y C    21.1400  -20.0900
            3   C8y C    21.4200  -18.6900
            4   C2y C    22.6800  -18.1300
            5   S2x S    23.3800  -21.2100
            6   C8y C    23.9400  -18.7600
            7   C8y C    24.2900  -20.1600
            8   C8x C    20.4400  -17.7100
            9   C8x C    19.1100  -18.1300
            10  C8x C    18.7600  -19.4600
            11  C8x C    19.7400  -20.4400
            12  C8x C    25.6200  -20.5800
            13  C8x C    26.6700  -19.6000
            14  C8x C    26.3200  -18.2700
            15  C8x C    24.9900  -17.8500
            16  C2b C    22.6800  -16.7300
            17  C1b C    23.8700  -16.1000
            18  C1b C    25.0600  -16.8000
            19  N1c N    26.3200  -16.1000
            20  C1a C    27.5100  -16.8000
            21  C1a C    26.3200  -14.7000
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D07873                      Drug
NAME        Doxapram (INN);
            Docatone (TN)
FORMULA     C24H30N2O2
EXACT_MASS  378.2307
MOL_WEIGHT  378.5072
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: R07AB01
            Chemical structure group: DG01119
            Product (DG01119): D01872<JP/US>
EFFICACY    Respiratory stimulant
COMMENT     Doxapram stimulates carotid body.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 309-29-5
            PubChem: 96024569
            ChEBI: 681848
            LigandBox: D07873
            NIKKAJI: J5.501H
ATOM        28
            1   C8x C    17.7800  -18.9000
            2   C8x C    17.7800  -20.3000
            3   C8x C    18.9700  -21.0000
            4   C8x C    20.2300  -20.3000
            5   C8y C    20.2300  -18.9000
            6   C8x C    18.9700  -18.2000
            7   C8x C    22.6100  -20.3000
            8   C8y C    22.6100  -18.9000
            9   C1z C    21.4200  -18.2000
            10  C8x C    23.8000  -21.0000
            11  C8x C    25.0600  -20.3000
            12  C8x C    25.0600  -18.9000
            13  C8x C    23.8000  -18.2000
            14  C1y C    22.5400  -17.3600
            15  C1x C    22.1200  -16.0300
            16  N1y N    20.7200  -16.0300
            17  C5x C    20.3000  -17.3600
            18  C1b C    19.9500  -14.8400
            19  C1a C    18.5500  -14.8400
            20  O5x O    18.9000  -17.3600
            21  C1b C    23.9400  -17.3600
            22  C1b C    24.6400  -16.1700
            23  N1y N    26.0400  -16.1700
            24  C1x C    26.7400  -17.3600
            25  C1x C    28.1400  -17.3600
            26  O2x O    28.8400  -16.1700
            27  C1x C    28.1400  -14.9800
            28  C1x C    26.7400  -14.9800
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20   16  18 1
            21   18  19 1
            22   17  20 2
            23   14  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
///
ENTRY       D07874                      Drug
NAME        Doxazosin (INN);
            Cardura XL (TN)
FORMULA     C23H25N5O5
EXACT_MASS  451.1856
MOL_WEIGHT  451.4751
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
             DG03231  Antihypertensive
REMARK      Same as: C06970
            ATC code: C02CA04
            Chemical structure group: DG00256
            Product (DG00256): D00608<JP/US>
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 74191-85-8
            PubChem: 96024570
            ChEBI: 4708
            LigandBox: D07874
            NIKKAJI: J21.371C
ATOM        33
            1   C8y C    28.3500  -18.2700
            2   C8y C    28.3500  -19.6700
            3   N5x N    27.1600  -17.5700
            4   C8x C    29.6100  -17.5700
            5   C8x C    29.5400  -20.3700
            6   C8y C    27.1600  -20.3700
            7   C8y C    25.9700  -18.2700
            8   C8y C    30.8000  -18.2700
            9   C8y C    30.8000  -19.6700
            10  N5x N    25.9700  -19.6700
            11  N1a N    27.1600  -21.7700
            12  N1y N    24.7100  -17.5700
            13  O2a O    31.9900  -17.5700
            14  O2a O    31.9900  -20.3700
            15  C1x C    23.5200  -18.2700
            16  C1x C    24.7100  -16.1700
            17  C1a C    33.2500  -18.2700
            18  C1a C    33.1800  -19.6700
            19  C1x C    22.3300  -17.5700
            20  C1x C    23.5200  -15.4700
            21  N1y N    22.3300  -16.1700
            22  C5a C    21.1400  -15.4700
            23  C1y C    19.8800  -16.1700
            24  O5a O    21.1400  -14.0700
            25  O2x O    18.6900  -15.4700
            26  C1x C    19.8800  -17.5700
            27  C8y C    17.4300  -16.1700
            28  O2x O    18.6900  -18.2700
            29  C8y C    17.4300  -17.5700
            30  C8x C    16.2400  -15.4700
            31  C8x C    16.2400  -18.2700
            32  C8x C    15.0500  -16.1700
            33  C8x C    15.0500  -17.5700
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 2
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34    8   9 1
            35   20  21 1
            36   28  29 1
            37   32  33 2
///
ENTRY       D07875                      Drug
NAME        Doxepin (INN);
            Sinequan (TN)
FORMULA     C19H21NO
EXACT_MASS  279.1623
MOL_WEIGHT  279.3761
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C06971
            ATC code: D04AX01 N06AA12
            Chemical structure group: DG00937
            Product (DG00937): D00814<US>
EFFICACY    Antidepressant, H1 receptor antagonist, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      HRH1 [HSA:3269] [KO:K04149]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1668-19-5
            PubChem: 96024571
            ChEBI: 4710
            PDB-CCD: 5EH
            LigandBox: D07875
            NIKKAJI: J9.508G
ATOM        21
            1   C1x C    17.0100  -21.7700
            2   C8y C    16.1700  -20.6500
            3   C8y C    16.5200  -19.3200
            4   C2y C    17.7800  -18.7600
            5   O2x O    18.4100  -21.7700
            6   C8y C    19.0400  -19.3900
            7   C8y C    19.3200  -20.7200
            8   C8x C    15.5400  -18.3400
            9   C8x C    14.1400  -18.7600
            10  C8x C    13.8600  -20.0900
            11  C8x C    14.8400  -21.0700
            12  C8x C    20.6500  -21.1400
            13  C8x C    21.7000  -20.2300
            14  C8x C    21.4200  -18.9000
            15  C8x C    20.0900  -18.4100
            16  C2b C    17.7800  -17.2900
            17  C1b C    16.5676  -16.5900
            18  C1b C    15.3721  -17.2804
            19  N1c N    14.1847  -16.5949
            20  C1a C    12.9935  -17.2829
            21  C1a C    14.1845  -15.1902
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D07876                      Drug
NAME        Doxycycline (INN);
            Doxychel (TN);
            Doxycycline (TN)
FORMULA     C22H24N2O8
EXACT_MASS  444.1533
MOL_WEIGHT  444.4346
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      Same as: C06973
            ATC code: A01AB22 J01AA02
            Chemical structure group: DG00008
            Product (DG00008): D00307<US> D02129<JP/US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 564-25-0
            PubChem: 96024572
            ChEBI: 50845
            PDB-CCD: DXT
            LigandBox: D07876
            NIKKAJI: J6.511K
ATOM        32
            1   C1y C    25.3288  -17.9821
            2   C1z C    25.3288  -19.3115
            3   C1y C    26.5183  -17.3524
            4   C1y C    24.1394  -17.2824
            5   C2y C    24.1394  -20.0112
            6   C5x C    26.4483  -20.0112
            7   C2y C    27.6378  -18.0520
            8   C1y C    23.0199  -17.9821
            9   C2y C    23.0199  -19.3115
            10  O1a O    24.1394  -21.3406
            11  C2y C    27.6378  -19.3815
            12  O5x O    26.4483  -21.4106
            13  O1a O    28.8273  -17.3524
            14  C1y C    21.8304  -17.2824
            15  C5x C    21.8304  -20.0112
            16  C5a C    28.8273  -20.0811
            17  C8y C    20.6409  -17.9821
            18  C8y C    20.6409  -19.3115
            19  O5x O    21.8304  -21.3406
            20  N1a N    30.0168  -19.3815
            21  O5a O    28.8273  -21.4106
            22  C8x C    19.4514  -17.2824
            23  C8y C    19.4514  -20.0112
            24  C8x C    18.2620  -17.9821
            25  C8x C    18.2620  -19.3115
            26  O1a O    19.4514  -21.3406
            27  C1a C    21.8304  -15.6031
            28  N1c N    26.5183  -15.1133
            29  C1a C    27.7078  -14.4836
            30  C1a C    25.3288  -14.4136
            31  O1a O    24.1394  -15.6031
            32  O1a O    25.3288  -20.7109
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1
///
ENTRY       D07877                      Drug
NAME        Doxycycline hydrochloride;
            Vibramycin (TN)
FORMULA     C22H24N2O8. HCl
EXACT_MASS  480.1299
MOL_WEIGHT  480.8955
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: A01AB22 J01AA02
            Chemical structure group: DG00008
            Product (DG00008): D00307<US> D02129<JP/US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 10592-13-9
            PubChem: 96024573
            ChEBI: 652992
            LigandBox: D07877
            NIKKAJI: J369.073C
ATOM        33
            1   C1y C    25.3400  -17.9900
            2   C1z C    25.3400  -19.3200
            3   C1y C    26.5300  -17.3600
            4   C1y C    24.1500  -17.2900
            5   C2y C    24.1500  -20.0200
            6   C5x C    26.4600  -20.0200
            7   C2y C    27.6500  -18.0600
            8   C1y C    23.0300  -17.9900
            9   C2y C    23.0300  -19.3200
            10  O1a O    24.1500  -21.3500
            11  C2y C    27.6500  -19.3900
            12  O5x O    26.4600  -21.4200
            13  O1a O    28.8400  -17.3600
            14  C1y C    21.8400  -17.2900
            15  C5x C    21.8400  -20.0200
            16  C5a C    28.8400  -20.0900
            17  C8y C    20.6500  -17.9900
            18  C8y C    20.6500  -19.3200
            19  O5x O    21.8400  -21.3500
            20  N1a N    30.0300  -19.3900
            21  O5a O    28.8400  -21.4200
            22  C8x C    19.4600  -17.2900
            23  C8y C    19.4600  -20.0200
            24  C8x C    18.2700  -17.9900
            25  C8x C    18.2700  -19.3200
            26  O1a O    19.4600  -21.3500
            27  C1a C    21.8400  -15.6100
            28  N1c N    26.5300  -15.1200
            29  C1a C    27.7200  -14.4900
            30  C1a C    25.3400  -14.4200
            31  O1a O    24.1500  -15.6100
            32  O1a O    25.3400  -20.7200
            33  X   Cl   33.2500  -18.2000
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1
///
ENTRY       D07878                      Drug
NAME        Doxylamine (INN)
FORMULA     C17H22N2O
EXACT_MASS  270.1732
MOL_WEIGHT  270.3694
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AA09
            Chemical structure group: DG01096
EFFICACY    Antiallergic, Sedative-hypnotic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 469-21-6
            PubChem: 96024574
            ChEBI: 51380
            LigandBox: D07878
            NIKKAJI: J5.925K
ATOM        20
            1   C1d C    23.5900  -18.2700
            2   C8y C    22.4000  -18.9700
            3   C8y C    24.8500  -18.9700
            4   O2a O    23.5900  -16.8700
            5   C8x C    22.4000  -20.3700
            6   C8x C    21.1400  -18.3400
            7   N5x N    26.1100  -18.2700
            8   C8x C    24.8500  -20.3700
            9   C1b C    24.7800  -16.1700
            10  C8x C    21.2800  -21.1400
            11  C8x C    19.9500  -19.0400
            12  C8x C    27.3000  -19.0400
            13  C8x C    26.0400  -21.1400
            14  C8x C    19.9500  -20.5100
            15  C8x C    27.3000  -20.4400
            16  C1a C    22.4000  -17.5700
            17  C1b C    25.9700  -16.8000
            18  N1c N    27.1600  -16.1000
            19  C1a C    28.3500  -16.8000
            20  C1a C    27.0900  -14.7000
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13   10  14 2
            14   12  15 2
            15   11  14 1
            16   13  15 1
            17    1  16 1
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       D07879                      Drug
NAME        Drotaverine hydrochloride;
            Taverin (TN)
FORMULA     C24H31NO4. HCl
EXACT_MASS  433.202
MOL_WEIGHT  433.9682
REMARK      ATC code: A03AD02
            Chemical structure group: DG00044
EFFICACY    Antispasmodic, Phosphodiesterase IV inhibitor
COMMENT     Papaverine derivative
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 985-12-6
            PubChem: 96024575
            LigandBox: D07879
ATOM        30
            1   X   Cl   21.4048  -14.6899
            2   C8y C    13.0900  -14.2100
            3   C8y C    13.0900  -15.6100
            4   C2y C    14.3500  -16.3100
            5   N1x N    15.5400  -15.6100
            6   C1x C    15.5400  -14.2100
            7   C1x C    14.3500  -13.5100
            8   C8x C    11.9000  -13.5100
            9   C8y C    10.7100  -14.2100
            10  C8y C    10.7100  -15.6100
            11  C8x C    11.9000  -16.3100
            12  O2a O     9.4500  -13.4400
            13  C1b C     8.2600  -14.1400
            14  O2a O     9.4500  -16.3100
            15  C1b C     8.2600  -15.6100
            16  C2b C    14.3500  -17.7100
            17  C8y C    15.5400  -18.4100
            18  C8x C    15.5400  -19.8100
            19  C8x C    16.7300  -20.5100
            20  C8y C    17.9900  -19.8100
            21  C8y C    17.9900  -18.4100
            22  C8x C    16.7300  -17.7100
            23  O2a O    19.1800  -17.7100
            24  C1b C    20.3700  -18.4100
            25  C1a C    21.5600  -17.7100
            26  O2a O    19.1800  -20.5100
            27  C1b C    20.3700  -19.8100
            28  C1a C    21.5600  -20.5100
            29  C1a C     7.0700  -16.3100
            30  C1a C     7.0000  -13.4400
BOND        31
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    9  12 1
            13   12  13 1
            14   10  14 1
            15   14  15 1
            16    4  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   20  26 1
            28   26  27 1
            29   27  28 1
            30   15  29 1
            31   13  30 1
///
ENTRY       D07880                      Drug
NAME        Duloxetine (INN);
            Yentreve (TN)
FORMULA     C18H19NOS
EXACT_MASS  297.1187
MOL_WEIGHT  297.4146
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N06AX21
            Chemical structure group: DG00962
            Product (DG00962): D01179<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Fluoxetine derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 116539-59-4
            PubChem: 96024576
            PDB-CCD: 29E
            LigandBox: D07880
            NIKKAJI: J550.708A
ATOM        21
            1   S2x S    21.2100  -19.9500
            2   C8x C    20.0200  -20.7900
            3   C8x C    20.4400  -22.1200
            4   C8x C    21.9100  -22.1200
            5   C8y C    22.3300  -20.7900
            6   C1c C    23.5200  -20.0900
            7   C1b C    24.7100  -20.7900
            8   C1b C    25.9700  -20.0900
            9   N1b N    27.1600  -20.7900
            10  C1a C    28.3500  -20.0900
            11  O2a O    23.5200  -18.6900
            12  C8y C    24.7100  -17.9900
            13  C8x C    25.9700  -18.6900
            14  C8x C    27.1600  -17.9900
            15  C8x C    27.1600  -16.5900
            16  C8y C    24.7100  -16.5900
            17  C8y C    25.9000  -15.8900
            18  C8x C    25.9000  -14.4900
            19  C8x C    24.7100  -13.7900
            20  C8x C    23.5200  -14.4900
            21  C8x C    23.5200  -15.8900
BOND        23
            1     4   5 2
            2     6  11 1 #Up
            3     5   1 1
            4    11  12 1
            5     2   3 2
            6     5   6 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  17 1
            11   16  12 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15    8   9 1
            16    3   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  16 1
            23    9  10 1
///
ENTRY       D07881                      Drug
NAME        Dyclonine (INN)
FORMULA     C18H27NO2
EXACT_MASS  289.2042
MOL_WEIGHT  289.4125
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Same as: C07881
            ATC code: N01BX02 R02AD04
            Chemical structure group: DG00809
            Product (DG00809): D00735<US>
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 586-60-7
            PubChem: 96024577
            ChEBI: 4724
            PDB-CCD: N8R
            LigandBox: D07881
            NIKKAJI: J6.738E
ATOM        21
            1   C8y C    24.7800  -17.9900
            2   C8x C    24.7800  -19.3900
            3   C8x C    23.5900  -17.2200
            4   C5a C    25.9700  -17.2200
            5   C8x C    23.5900  -20.0200
            6   C8x C    22.3300  -17.9900
            7   C1b C    27.2300  -17.9200
            8   O5a O    25.9700  -15.8200
            9   C8y C    22.3300  -19.3900
            10  C1b C    28.4200  -17.2200
            11  O2a O    21.1400  -20.0200
            12  N1y N    29.6100  -17.9200
            13  C1b C    19.9500  -19.3900
            14  C1x C    29.6100  -19.3200
            15  C1x C    30.8700  -17.2200
            16  C1b C    18.7600  -20.0200
            17  C1x C    30.8000  -20.0200
            18  C1x C    32.0600  -17.9900
            19  C1b C    17.5000  -19.3900
            20  C1x C    32.0600  -19.3200
            21  C1a C    16.3100  -20.0200
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    6   9 2
            22   18  20 1
///
ENTRY       D07882                      Drug
NAME        Eberconazole (INN)
FORMULA     C18H14Cl2N2
EXACT_MASS  328.0534
MOL_WEIGHT  329.2232
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC17
            Chemical structure group: DG00372
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 128326-82-9
            PubChem: 96024578
            ChEBI: 82862
            LigandBox: D07882
            NIKKAJI: J561.979C
ATOM        22
            1   C8y C    25.7600  -19.1100
            2   C1y C    27.0200  -18.5500
            3   C8y C    28.2800  -19.1800
            4   C8y C    28.5600  -20.5100
            5   C8y C    25.4100  -20.5100
            6   C1x C    27.7200  -21.6300
            7   C1x C    26.3200  -21.6300
            8   C8x C    29.8900  -20.9300
            9   C8x C    30.9400  -20.0200
            10  C8x C    30.6600  -18.6200
            11  C8x C    29.3300  -18.2000
            12  C8y C    24.7100  -18.2000
            13  C8x C    23.3800  -18.5500
            14  C8y C    23.1000  -19.9500
            15  C8x C    24.0800  -20.9300
            16  N4y N    27.0200  -17.1500
            17  C8x C    28.1400  -16.3100
            18  N5x N    27.7200  -15.0500
            19  C8x C    26.3200  -15.0500
            20  C8x C    25.9000  -16.3100
            21  X   Cl   25.0600  -16.8700
            22  X   Cl   21.7700  -20.3000
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   16  20 1
            24   12  21 1
            25   14  22 1
///
ENTRY       D07883                      Drug
NAME        Eflornithine (INN)
FORMULA     C6H12F2N2O2
EXACT_MASS  182.0867
MOL_WEIGHT  182.1685
REMARK      Same as: C07997
            ATC code: D11AX16 P01CX03
            Chemical structure group: DG00440
            Product (DG00440): D00829<US>
EFFICACY    Antineoplastic, Antiprotozoal, Ornithine decarboxylase inhibitor
TARGET      ODC1 [HSA:4953] [KO:K01581]
DBLINKS     CAS: 67037-37-0
            PubChem: 96024579
            ChEBI: 41948
            LigandBox: D07883
            NIKKAJI: J290.818B
ATOM        12
            1   C1d C    22.8900  -17.9200
            2   C1b C    24.1500  -18.6200
            3   C6a C    22.8900  -16.5200
            4   C1c C    21.7000  -18.6200
            5   N1a N    22.8900  -19.3200
            6   C1b C    25.3400  -17.9200
            7   O6a O    24.1500  -15.8200
            8   O6a O    21.7000  -15.8200
            9   X   F    20.5100  -17.9200
            10  X   F    21.7000  -20.0200
            11  C1b C    26.5300  -18.6200
            12  N1a N    27.7900  -17.9200
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11   11  12 1
///
ENTRY       D07884                      Drug
NAME        Eberconazole nitrate;
            Ebernet (TN)
FORMULA     C18H14Cl2N2. HNO3
EXACT_MASS  391.049
MOL_WEIGHT  392.236
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC17
            Chemical structure group: DG00372
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 130104-32-4
            PubChem: 96024580
            ChEBI: 83589
            LigandBox: D07884
ATOM        26
            1   N2b N    34.7892  -18.5496 #+
            2   O3a O    34.7892  -17.1496
            3   O1b O    33.5993  -19.2496
            4   O3a O    36.0492  -19.2496 #-
            5   C8y C    25.7600  -19.1100
            6   C1y C    27.0200  -18.5500
            7   C8y C    28.2800  -19.1800
            8   C8y C    28.5600  -20.5100
            9   C8y C    25.4100  -20.5100
            10  C1x C    27.7200  -21.6300
            11  C1x C    26.3200  -21.6300
            12  C8x C    29.8900  -20.9300
            13  C8x C    30.9400  -20.0200
            14  C8x C    30.6600  -18.6200
            15  C8x C    29.3300  -18.2000
            16  C8y C    24.6400  -18.2000
            17  C8x C    23.3100  -18.5500
            18  C8y C    23.0300  -19.9500
            19  C8x C    24.0100  -20.9300
            20  N4y N    27.0200  -17.1500
            21  C8x C    28.1400  -16.3100
            22  N5x N    27.7200  -15.0500
            23  C8x C    26.3200  -15.0500
            24  C8x C    25.9000  -16.3100
            25  X   Cl   24.9900  -16.8700
            26  X   Cl   21.7000  -20.3000
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     7   8 1
            5     5   9 1
            6     8  10 1
            7     6   7 1
            8     9  11 1
            9     5   6 1
            10   10  11 1
            11    8  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15    7  15 2
            16    5  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20    9  19 2
            21    6  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   20  24 1
            27   16  25 1
            28   18  26 1
///
ENTRY       D07885                      Drug
NAME        Ecabet (INN)
FORMULA     C20H28O5S
EXACT_MASS  380.1657
MOL_WEIGHT  380.4983
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Chemical structure group: DG01869
            Product (DG01869): D01991<JP>
EFFICACY    Anti-ulcerative
COMMENT     Treatment of gastric ulcera
INTERACTION  
DBLINKS     CAS: 33159-27-2
            PubChem: 96024581
            LigandBox: D07885
            NIKKAJI: J550.676J
ATOM        26
            1   C8x C    23.2400  -16.3800
            2   C8y C    24.4300  -17.0800
            3   C8y C    24.4300  -18.4800
            4   C8x C    23.2400  -19.1800
            5   C8y C    21.9800  -18.4800
            6   C8y C    21.9800  -17.0800
            7   S4a S    20.7900  -16.3800
            8   O1d O    20.0900  -17.6400
            9   O1d O    21.4900  -15.1900
            10  O1d O    19.6000  -15.6800
            11  C1c C    20.7900  -19.1800
            12  C1a C    20.7900  -20.5800
            13  C1a C    19.6000  -18.4800
            14  C1z C    25.6200  -16.3800
            15  C1y C    26.8800  -17.0800
            16  C1x C    26.8800  -18.4800
            17  C1x C    25.6200  -19.1800
            18  C1x C    25.6200  -14.9800
            19  C1x C    26.8800  -14.2800
            20  C1x C    28.0700  -14.9800
            21  C1z C    28.0700  -16.3800
            22  C1a C    24.4300  -15.6800
            23  C1a C    29.2600  -15.6800
            24  C6a C    29.2600  -17.0800
            25  O6a O    30.5200  -16.3800
            26  O6a O    29.2600  -18.4800
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 2
            10    7  10 1
            11    5  11 1
            12   11  12 1
            13   11  13 1
            14    2  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    3  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   15  21 1
            24   14  22 1 #Down
            25   21  23 1 #Down
            26   21  24 1 #Up
            27   24  25 1
            28   24  26 2
///
ENTRY       D07886                      Drug
NAME        Efonidipine (INN)
FORMULA     C34H38N3O7P
EXACT_MASS  631.2447
MOL_WEIGHT  631.6552
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
              DG01573  Calcium channel T type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
REMARK      Chemical structure group: DG01382
            Product (DG01382): D01604<JP>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 111011-63-3
            PubChem: 96024582
            ChEBI: 135859
            LigandBox: D07886
            NIKKAJI: J364.459F
ATOM        45
            1   C1y C    21.2100  -16.5900
            2   C2y C    22.4000  -15.8900
            3   C2y C    19.9500  -15.8900
            4   C8y C    21.2100  -17.9900
            5   C2y C    22.4000  -14.4900
            6   C7a C    23.5900  -16.5900
            7   C2y C    19.9500  -14.4900
            8   P1b P    18.7600  -16.5900
            9   C8x C    22.4000  -18.6900
            10  C8x C    19.9500  -18.6900
            11  N1x N    21.2100  -13.7900
            12  C1a C    23.5900  -13.7200
            13  O7a O    24.7800  -15.8900
            14  O6a O    23.5900  -17.9900
            15  C1a C    18.7600  -13.7900
            16  C8y C    22.4000  -20.0900
            17  C8x C    19.9500  -20.0900
            18  C1b C    26.0400  -16.5900
            19  C8x C    21.2100  -20.7900
            20  N2b N    23.5900  -20.7900 #+
            21  C1b C    27.2300  -15.8200
            22  O3a O    24.9900  -19.9500
            23  O3a O    23.5900  -22.1900 #-
            24  O2x O    18.7600  -17.9900
            25  C1x C    17.5000  -18.6900
            26  C1z C    16.3100  -17.9900
            27  C1x C    16.3100  -16.5900
            28  O2x O    17.5700  -15.8900
            29  O3b O    18.7600  -15.1900
            30  N1c N    28.4200  -16.5200
            31  C1b C    29.6800  -15.8900
            32  C8y C    30.8700  -16.5200
            33  C8x C    32.0600  -15.8900
            34  C8x C    33.2500  -16.5900
            35  C8x C    33.2500  -17.9200
            36  C8x C    32.0600  -18.6200
            37  C8x C    30.8700  -17.9200
            38  C8y C    28.4200  -17.9200
            39  C8x C    29.6100  -18.6200
            40  C8x C    29.6100  -20.0200
            41  C8x C    28.4200  -20.7200
            42  C8x C    27.2300  -20.0200
            43  C8x C    27.2300  -18.6200
            44  C1a C    15.0500  -18.6900
            45  C1a C    15.1200  -17.2900
BOND        49
            1    20  22 2
            2    20  23 1
            3     7  11 1
            4    17  19 2
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     8  24 1
            9    24  25 1
            10   25  26 1
            11   26  27 1
            12   27  28 1
            13   28   8 1
            14    2   5 2
            15    8  29 2
            16    2   6 1
            17    3   7 2
            18    3   8 1
            19   21  30 1
            20    4   9 1
            21   30  31 1
            22    4  10 2
            23   31  32 1
            24    5  11 1
            25    5  12 1
            26    6  13 1
            27    6  14 2
            28    7  15 1
            29   32  33 2
            30   33  34 1
            31   34  35 2
            32   35  36 1
            33   36  37 2
            34   37  32 1
            35    9  16 2
            36   30  38 1
            37   10  17 1
            38   13  18 1
            39   16  19 1
            40   16  20 1
            41   18  21 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  38 1
            48   26  44 1
            49   26  45 1
///
ENTRY       D07887                      Drug
NAME        Eletriptan (INN)
FORMULA     C22H26N2O2S
EXACT_MASS  382.1715
MOL_WEIGHT  382.519
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CC06
            Chemical structure group: DG00840
            Product (DG00840): D01973<JP/US> D11617<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 143322-58-1
            PubChem: 96024583
            ChEBI: 50922
            LigandBox: D07887
ATOM        27
            1   C1y C    29.1900  -16.6600
            2   N1y N    29.1900  -15.2600
            3   C1a C    27.9300  -14.5600
            4   C1x C    30.5200  -17.0800
            5   C1x C    31.2900  -15.9600
            6   C1x C    30.5200  -14.8400
            7   C8x C    24.1500  -20.5800
            8   C8y C    24.1500  -19.1800
            9   C8x C    25.4100  -18.4800
            10  C8y C    26.6000  -19.1800
            11  C8y C    26.6000  -20.5800
            12  C8x C    25.4100  -21.2800
            13  C8y C    27.9300  -18.7600
            14  C8x C    28.7700  -19.8800
            15  N4x N    27.9300  -21.0000
            16  C1b C    22.9600  -18.4800
            17  C1b C    21.7700  -19.1800
            18  S4a S    20.5800  -18.4800
            19  C8y C    19.3200  -19.1800
            20  C8x C    19.3200  -20.5800
            21  C8x C    18.1300  -21.2800
            22  C8x C    16.9400  -20.5800
            23  C8x C    16.9400  -19.1800
            24  C8x C    18.1300  -18.4800
            25  C1b C    27.9300  -17.3600
            26  O3c O    21.5600  -17.5000
            27  O3c O    19.6000  -17.5000
BOND        30
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 1
            17    8  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   13  25 1
            28    1  25 1 #Down
            29   18  26 2
            30   18  27 2
///
ENTRY       D07888                      Drug
NAME        Eltenac (INN);
            Telzenac (TN)
FORMULA     C12H9Cl2NO2S
EXACT_MASS  300.9731
MOL_WEIGHT  302.1764
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Anti-inflammatory (veterinary)
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 72895-88-6
            PubChem: 96024584
            LigandBox: D07888
            NIKKAJI: J33.124D
ATOM        18
            1   C8x C    13.8600  -20.2300
            2   C8x C    13.8600  -21.6300
            3   C8y C    15.0500  -22.3300
            4   C8y C    16.3100  -21.6300
            5   C8y C    16.3100  -20.2300
            6   C8x C    15.0500  -19.5300
            7   X   Cl   17.5000  -19.5300
            8   X   Cl   15.0500  -23.7300
            9   N1b N    17.5000  -22.3300
            10  C8y C    17.5000  -23.7300
            11  C8x C    16.3800  -24.5700
            12  S2x S    16.8000  -25.9000
            13  C8x C    18.2000  -25.9000
            14  C8y C    18.6900  -24.5700
            15  C1b C    19.8800  -23.8700
            16  C6a C    21.0700  -24.5700
            17  O6a O    22.2881  -23.8799
            18  O6a O    21.0586  -25.9700
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   15  16 1
            17   15  14 1
            18   16  17 1
            19   16  18 2
///
ENTRY       D07889                      Drug
NAME        Embramine (INN)
FORMULA     C18H22BrNO
EXACT_MASS  347.0885
MOL_WEIGHT  348.2774
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 3565-72-8
            PubChem: 96024585
            LigandBox: D07889
            NIKKAJI: J8.149C
ATOM        21
            1   C8x C    15.4000  -17.9200
            2   C8y C    15.4000  -19.3200
            3   C8x C    16.6124  -20.0200
            4   C8x C    17.8249  -19.3200
            5   C8y C    17.8249  -17.9200
            6   C8x C    16.6124  -17.2200
            7   C1d C    19.0560  -17.2090
            8   C8y C    20.2611  -17.9047
            9   C8x C    20.2616  -19.3196
            10  C8x C    21.4742  -20.0193
            11  C8x C    22.6864  -19.3189
            12  C8x C    22.6860  -17.9040
            13  C8x C    21.4734  -17.2043
            14  O2a O    20.0459  -16.2191
            15  C1a C    18.0661  -16.2191
            16  X   Br   14.1876  -20.0200
            17  C1b C    21.3789  -16.5766
            18  C1b C    22.3478  -15.6080
            19  N1c N    23.6839  -15.9662
            20  C1a C    24.6649  -14.9853
            21  C1a C    24.0428  -17.3067
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17    2  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D07890                      Drug
NAME        Emedastine (INN);
            Emadine (TN)
FORMULA     C17H26N4O
EXACT_MASS  302.2107
MOL_WEIGHT  302.4145
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07785
            ATC code: S01GX06
            Chemical structure group: DG01144
            Product (DG01144): D02249<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 87233-61-2
            PubChem: 96024586
            ChEBI: 4779
            LigandBox: D07890
            NIKKAJI: J253.163A
ATOM        22
            1   C1x C    20.8600  -21.8400
            2   C1x C    20.0200  -20.7200
            3   C1x C    20.3700  -19.3900
            4   N1y N    21.6300  -18.8300
            5   N1y N    22.2600  -21.8400
            6   C1x C    22.8900  -19.4600
            7   C1x C    23.1700  -20.7900
            8   C1a C    22.9600  -23.1000
            9   C8y C    21.6300  -17.4300
            10  N4y N    22.7500  -16.5900
            11  C8y C    22.3300  -15.2600
            12  C8y C    20.9300  -15.2600
            13  N5x N    20.5100  -16.5900
            14  C8x C    23.1000  -14.0700
            15  C8x C    22.4000  -12.8100
            16  C8x C    21.0000  -12.8100
            17  C8x C    20.3000  -14.0700
            18  C1b C    24.1500  -16.5900
            19  C1b C    24.8500  -15.4000
            20  O2a O    26.2500  -15.4000
            21  C1b C    26.9500  -14.2100
            22  C1a C    28.3500  -14.2100
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
///
ENTRY       D07891                      Drug
NAME        Mefenorex (DCF)
FORMULA     C12H18ClN
EXACT_MASS  211.1128
MOL_WEIGHT  211.731
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      ATC code: A08AA09
            Chemical structure group: DG00107
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 17243-57-1
            PubChem: 96024587
            LigandBox: D07891
            NIKKAJI: J9.089A
ATOM        14
            1   C8x C     9.1700  -17.9200
            2   C8x C     9.1700  -19.3200
            3   C8x C    10.3824  -20.0200
            4   C8x C    11.5949  -19.3200
            5   C8y C    11.5949  -17.9200
            6   C8x C    10.3824  -17.2200
            7   C1b C    12.8260  -17.2090
            8   C1c C    14.0312  -17.9047
            9   N1b N    15.2135  -17.2219
            10  C1a C    14.0316  -19.3196
            11  C1b C    16.4075  -17.9112
            12  C1b C    17.5954  -17.2252
            13  C1b C    18.7865  -17.9129
            14  X   Cl   19.9759  -17.2261
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
///
ENTRY       D07892                      Drug
NAME        Enalapril (INN);
            Enalapril (TN)
FORMULA     C20H28N2O5
EXACT_MASS  376.1998
MOL_WEIGHT  376.4467
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C06977
            ATC code: C09AA02
            Chemical structure group: DG00335
            Product (DG00335): D00621<JP/US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Enalaprilat [CPD:C11720]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 75847-73-3
            PubChem: 96024588
            ChEBI: 4784
            LigandBox: D07892
            NIKKAJI: J240.110J
ATOM        27
            1   N1y N    30.4941  -17.9740
            2   C1x C    30.4941  -16.5752
            3   C5a C    29.3052  -18.6733
            4   C1y C    31.8229  -18.3236
            5   C1x C    31.8229  -16.0857
            6   C1c C    28.1163  -17.9740
            7   O5a O    29.3052  -20.0720
            8   C1x C    32.6621  -17.2047
            9   N1b N    26.9274  -18.6733
            10  C1a C    28.0463  -16.5752
            11  C1c C    25.6685  -17.9740
            12  C1b C    24.4796  -18.7432
            13  C7a C    25.6685  -16.5752
            14  C1b C    23.2907  -18.0439
            15  O7a O    24.4796  -15.9458
            16  O6a O    26.8574  -15.8759
            17  C8y C    22.1018  -18.7432
            18  C8x C    20.8429  -18.0439
            19  C8x C    19.6540  -18.7432
            20  C8x C    19.6541  -20.1420
            21  C8x C    20.9129  -20.8413
            22  C8x C    22.1018  -20.1420
            23  C1b C    23.2208  -16.6452
            24  C1a C    22.0318  -16.0157
            25  C6a C    31.8229  -19.7224
            26  O6a O    30.5640  -20.4916
            27  O6a O    33.0118  -20.4217
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17    5   8 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   15  23 1
            25   23  24 1
            26    4  25 1 #Up
            27   25  26 2
            28   25  27 1
///
ENTRY       D07893                      Drug
NAME        Enbucrilate (INN);
            Histoacryl (TN)
FORMULA     C8H11NO2
EXACT_MASS  153.079
MOL_WEIGHT  153.1784
EFFICACY    Surgical aid (tissue adhesive)
DBLINKS     CAS: 6606-65-1
            PubChem: 96024589
            LigandBox: D07893
            NIKKAJI: J8.426C
ATOM        11
            1   C3b C    23.9400  -17.2900
            2   C2c C    23.9400  -18.6900
            3   C7a C    25.1300  -19.3900
            4   O7a O    26.3900  -18.6900
            5   C2a C    22.7500  -19.3900
            6   O6a O    25.1300  -20.7900
            7   C1b C    27.5800  -19.3900
            8   C1b C    28.8400  -18.6900
            9   C1b C    29.9600  -19.3900
            10  N3a N    23.9400  -15.8900
            11  C1a C    31.1962  -18.7329
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 3
            10    9  11 1
///
ENTRY       D07894                      Drug
NAME        Encainide (INN)
FORMULA     C22H28N2O2
EXACT_MASS  352.2151
MOL_WEIGHT  352.4699
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C06978
            ATC code: C01BC08
            Chemical structure group: DG00203
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 37612-13-8
            PubChem: 96024590
            ChEBI: 4788
            LigandBox: D07894
            NIKKAJI: J1.621.570H
ATOM        26
            1   C8y C    25.4100  -18.9700
            2   C8y C    26.6000  -18.2700
            3   N1b N    24.2200  -18.2700
            4   C8x C    25.4100  -20.3700
            5   C1b C    26.6000  -16.8700
            6   C8x C    27.8600  -18.9700
            7   C5a C    22.9600  -18.9700
            8   C8x C    26.6000  -21.0700
            9   C1b C    27.8600  -16.1700
            10  C8x C    27.8600  -20.3700
            11  C8y C    21.7700  -18.2700
            12  O5a O    22.9600  -20.3700
            13  C1y C    29.0500  -16.8700
            14  C8x C    20.5800  -18.9700
            15  C8x C    21.7700  -16.9400
            16  C1x C    29.0500  -18.2700
            17  N1y N    30.2400  -16.1700
            18  C8x C    19.3900  -18.3400
            19  C8x C    20.5800  -16.2400
            20  C1x C    30.2400  -18.9700
            21  C1x C    31.5000  -16.8700
            22  C8y C    19.3900  -16.9400
            23  C1x C    31.5000  -18.2700
            24  O2a O    18.0600  -16.2400
            25  C1a C    16.8700  -16.9400
            26  C1a C    30.1700  -14.7700
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 2
            14   11  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25    8  10 1
            26   19  22 1
            27   21  23 1
            28   17  26 1
///
ENTRY       D07895            Mixture   Drug
NAME        Losartan potassium and hydrochlorothiazide (JP18);
            Hydrochlorothiazide and losartan potassium;
            Hyzaar (TN);
            Losarhyd (TN)
COMPONENT   Hydrochlorothiazide [DR:D00340], Losartan potassium [DR:D00357]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DA01
            Product: D07895<JP/US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Losartan potassium is primarily metabolized by CYP2C9.
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 96024591
///
ENTRY       D07896                      Drug
NAME        Entecavir (INN)
FORMULA     C12H15N5O3
EXACT_MASS  277.1175
MOL_WEIGHT  277.2792
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
REMARK      ATC code: J05AF10
            Chemical structure group: DG00661
            Product (DG00661): D04008<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 142217-69-4
            PubChem: 96024592
            ChEBI: 473990
            LigandBox: D07896
            NIKKAJI: J846.317D
ATOM        20
            1   C8y C    24.5829  -13.9364
            2   C8y C    24.5548  -15.4280
            3   C8y C    25.5986  -13.1882
            4   N5x N    23.1983  -13.5418
            5   N4y N    23.2999  -15.9446
            6   N5x N    25.8020  -16.0746
            7   O5x O    25.6471  -11.7934
            8   N4x N    26.9425  -13.8145
            9   C8x C    22.3964  -14.7711
            10  C1y C    21.6240  -17.0627
            11  C8y C    26.9576  -15.3264
            12  C2y C    20.5182  -16.2076
            13  C1x C    21.1861  -18.2445
            14  N1a N    28.2430  -15.9145
            15  C1y C    19.3887  -16.9598
            16  C1y C    19.7884  -18.2938
            17  C1b C    18.0671  -16.5208
            18  O1a O    17.0064  -17.3440
            19  C2a C    20.5389  -14.8099
            20  O1a O    18.9332  -19.3996
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    6  11 2
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1 #Up
            17   17  18 1
            18    5   9 1
            19    8  11 1
            20   15  16 1
            21   12  19 2
            22   16  20 1 #Down
///
ENTRY       D07897                      Drug
NAME        Enviomycin (INN)
FORMULA     C25H43N13O10
EXACT_MASS  685.3256
MOL_WEIGHT  685.69
SOURCE      Streptomyces griseoverticillatus [TAX:68215]
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      ATC code: J04AB06
            Chemical structure group: DG01219
            Product (DG01219): D03278<JP>
EFFICACY    Antibacterial (tuberculostatic), Protein biosynthesis inhibitor
COMMENT     Natural product
            Polypeptide
INTERACTION  
DBLINKS     CAS: 33103-22-9
            PubChem: 96024593
            LigandBox: D07897
            NIKKAJI: J34.315C
ATOM        48
            1   C1x C    25.0578  -17.6612
            2   C1y C    25.0578  -19.0738
            3   C5x C    26.2811  -19.7801
            4   C5x C    27.5046  -17.6612
            5   N1x N    26.2811  -16.9549
            6   N1x N    26.2811  -21.1928
            7   C1y C    27.5046  -21.8991
            8   C5x C    28.7279  -21.1928
            9   N1x N    29.9513  -21.8991
            10  C1y C    31.1747  -21.1928
            11  C5x C    31.1747  -19.7801
            12  N1x N    32.3981  -19.0738
            13  C2y C    32.3981  -17.6612
            14  C5x C    31.1747  -16.9549
            15  N1x N    29.9513  -17.6612
            16  C1y C    28.7279  -16.9549
            17  O5x O    28.7279  -19.7801
            18  O5x O    27.6938  -19.7801
            19  O5x O    27.5046  -18.6500
            20  O5x O    29.9513  -19.0738
            21  C1y C    28.7279  -15.5422
            22  N1x N    29.9534  -14.8347
            23  C2y C    29.9534  -13.4220
            24  N1x N    28.7299  -12.7157
            25  C1x C    27.5046  -13.4232
            26  C1x C    27.5046  -14.8359
            27  N2a N    31.1597  -12.7254
            28  C2b C    33.6256  -16.9525
            29  N1b N    34.8339  -17.6503
            30  C5a C    36.0309  -16.9592
            31  N1a N    37.2334  -17.6537
            32  O5a O    36.0311  -15.5424
            33  C1b C    32.4190  -21.9114
            34  O1a O    33.6360  -21.2089
            35  C1b C    27.5046  -23.3115
            36  O1a O    28.7469  -24.0290
            37  N1b N    23.8344  -19.7801
            38  C5a C    22.6281  -19.0835
            39  C1b C    21.4300  -19.7752
            40  C1c C    20.2281  -19.0810
            41  O5a O    22.6280  -17.6615
            42  C1c C    19.0278  -19.7739
            43  C1b C    17.8270  -19.0804
            44  C1b C    16.6261  -19.7736
            45  N1a N    15.4256  -19.0802
            46  O1a O    19.0276  -21.1926
            47  N1a N    20.2281  -17.6615
            48  O5x O    31.1747  -15.5425
BOND        49
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     1   5 1
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16   4 1
            17    8  17 2
            18    3  18 2
            19    4  19 2
            20   11  20 2
            21   16  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   23  27 2
            29   13  28 2
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   10  33 1
            35   33  34 1
            36    7  35 1
            37   35  36 1
            38    2  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   38  41 2
            43   40  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   42  46 1
            48   40  47 1
            49   14  48 2
///
ENTRY       D07898                      Drug
NAME        Eperisone (INN)
FORMULA     C17H25NO
EXACT_MASS  259.1936
MOL_WEIGHT  259.3865
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX09
            Chemical structure group: DG00776
            Product (DG00776): D01671<JP>
EFFICACY    Muscle relaxant
INTERACTION  
DBLINKS     CAS: 64840-90-0
            PubChem: 96024594
            ChEBI: 77069
            LigandBox: D07898
            NIKKAJI: J32.876F
ATOM        19
            1   C8y C    20.5100  -19.3200
            2   C8x C    20.5100  -17.9200
            3   C8x C    21.7700  -17.2200
            4   C8y C    22.9600  -17.9200
            5   C8x C    22.9600  -19.3200
            6   C8x C    21.7700  -20.0200
            7   C5a C    24.1500  -17.2200
            8   C1c C    25.3400  -17.9200
            9   C1b C    26.6000  -17.2200
            10  N1y N    27.7900  -17.9200
            11  C1x C    28.9800  -17.2200
            12  C1x C    30.2400  -17.9200
            13  C1x C    30.2400  -19.3200
            14  C1x C    28.9800  -20.0200
            15  C1x C    27.7900  -19.3200
            16  C1a C    25.3400  -19.3200
            17  O5a O    24.1500  -15.8200
            18  C1b C    19.3200  -20.0200
            19  C1a C    18.0600  -19.3200
BOND        20
            1     2   3 1
            2     9  10 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  10 1
            13    4   7 1
            14    8  16 1
            15    7  17 2
            16    7   8 1
            17    1  18 1
            18    1   2 2
            19   18  19 1
            20    8   9 1
///
ENTRY       D07899                      Drug
NAME        Epervudine (INN);
            Hevizos (TN)
FORMULA     C12H18N2O5
EXACT_MASS  270.1216
MOL_WEIGHT  270.2817
EFFICACY    Antiviral
COMMENT     Zidovudine type
DBLINKS     CAS: 60136-25-6
            PubChem: 96024595
            LigandBox: D07899
ATOM        19
            1   C1y C    17.2900  -17.4300
            2   O2x O    16.1700  -16.5900
            3   C1x C    16.8000  -18.7600
            4   C1y C    15.0500  -17.4300
            5   C1y C    15.4700  -18.7600
            6   C1b C    13.7900  -16.7300
            7   O1a O    12.4600  -17.5700
            8   O1a O    14.7000  -19.8800
            9   C8x C    18.4800  -15.3300
            10  N4y N    18.4800  -16.7300
            11  C8y C    19.6700  -17.4300
            12  N4x N    20.9300  -16.7300
            13  C8y C    20.9300  -15.3300
            14  C8y C    19.6700  -14.6300
            15  C1c C    19.6700  -13.2300
            16  C1a C    18.4800  -12.5300
            17  C1a C    20.8600  -12.5300
            18  O5x O    19.6700  -18.8300
            19  O5x O    22.1200  -14.6300
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Up
            6     6   7 1
            7     4   5 1
            8     5   8 1 #Down
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 2
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   11  18 2
            19   13  19 2
            20    1  10 1 #Up
///
ENTRY       D07900                      Drug
NAME        Epinastine (INN);
            Purivist (TN)
FORMULA     C16H15N3
EXACT_MASS  249.1266
MOL_WEIGHT  249.3104
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX24 S01GX10
            Chemical structure group: DG01116
            Product (DG01116): D01713<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 80012-43-7
            PubChem: 96024596
            ChEBI: 51032
            LigandBox: D07900
            NIKKAJI: J22.791I
ATOM        19
            1   C1y C    42.6766  -20.8611
            2   C8y C    41.8327  -21.9863
            3   C8y C    42.1843  -23.3225
            4   C1x C    43.4502  -23.8852
            5   N1y N    44.0832  -20.8611
            6   C8y C    44.6458  -23.3225
            7   C8y C    44.9974  -21.9160
            8   C8x C    41.1294  -24.3071
            9   C8x C    39.7932  -23.8852
            10  C8x C    39.4415  -22.5489
            11  C8x C    40.4965  -21.5644
            12  C8x C    46.2633  -21.4940
            13  C8x C    47.3182  -22.4083
            14  C8x C    46.9666  -23.8148
            15  C8x C    45.6304  -24.2368
            16  C1x C    42.1843  -19.5249
            17  N2x N    43.3096  -18.6809
            18  C2y C    44.5051  -19.4545
            19  N1a N    45.7710  -19.0326
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 2
            21    5  18 1
            22   18  19 1
///
ENTRY       D07901                      Drug
NAME        Epirubicin (INN);
            Farmorubicin (TN)
FORMULA     C27H29NO11
EXACT_MASS  543.1741
MOL_WEIGHT  543.5193
SOURCE      Streptomyces peucetius [TAX:1950]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Same as: C11230
            ATC code: L01DB03
            Chemical structure group: DG00698
            Product (DG00698): D02214<JP/US>
EFFICACY    Antibiotic, Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 56420-45-2
            PubChem: 96024597
            ChEBI: 47898
            PDB-CCD: DM6
            LigandBox: D07901
            NIKKAJI: J81.933F
ATOM        39
            1   C8x C    17.5000  -15.1200
            2   C8x C    17.5000  -16.5200
            3   C8y C    18.6900  -17.2200
            4   C8y C    19.9500  -16.5200
            5   C8y C    19.9500  -15.1200
            6   C8x C    18.6900  -14.4200
            7   C5x C    21.1400  -17.2200
            8   C8y C    22.3300  -16.5200
            9   C8y C    22.3300  -15.1200
            10  C5x C    21.1400  -14.4200
            11  C8y C    23.5900  -17.2200
            12  C8y C    24.7800  -16.5200
            13  C8y C    24.7800  -15.1200
            14  C8y C    23.5900  -14.4200
            15  C1y C    25.9700  -17.2200
            16  C1x C    27.2300  -16.5200
            17  C1z C    27.2300  -15.1200
            18  C1x C    25.9700  -14.4200
            19  O2a O    18.6900  -18.6200
            20  C1a C    17.5000  -19.3200
            21  O5x O    21.1400  -18.6200
            22  O5x O    21.1400  -13.0200
            23  O1a O    23.5900  -13.0200
            24  O1a O    23.5900  -18.6200
            25  O2a O    25.9700  -18.6200
            26  C1y C    27.1600  -19.3200
            27  C5a C    28.4200  -14.4200
            28  C1b C    29.6100  -15.1200
            29  O1a O    30.8000  -14.4200
            30  O5a O    28.4200  -13.0200
            31  O1a O    28.4200  -15.8200
            32  C1x C    27.1600  -20.7200
            33  C1y C    28.4200  -21.4200
            34  C1y C    29.6100  -20.7200
            35  C1y C    29.6100  -19.3200
            36  O2x O    28.4200  -18.6200
            37  N1a N    28.4200  -22.8200
            38  C1a C    30.8000  -18.6200
            39  O1a O    30.8000  -21.4200
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Down
///
ENTRY       D07902                      Drug
NAME        Eprazinone (INN)
FORMULA     C24H32N2O2
EXACT_MASS  380.2464
MOL_WEIGHT  380.5231
REMARK      ATC code: R05CB04
            Chemical structure group: DG01072
            Product (DG01072): D01106<JP>
EFFICACY    Antitussive, Mucolytic
DBLINKS     CAS: 10402-90-1
            PubChem: 96024598
            ChEBI: 82716
            LigandBox: D07902
            NIKKAJI: J9.811F
ATOM        28
            1   C8x C    16.3100  -18.2700
            2   C8x C    16.3100  -19.6700
            3   C8x C    17.5700  -20.3700
            4   C8x C    18.7600  -19.6700
            5   C8y C    18.7600  -18.2700
            6   C8x C    17.5700  -17.5700
            7   C5a C    19.9500  -17.5700
            8   C1c C    21.1400  -18.2700
            9   C1b C    22.4000  -17.5700
            10  N1y N    23.5900  -18.2700
            11  C1x C    23.5900  -19.6700
            12  C1x C    24.7800  -20.3700
            13  N1y N    26.0400  -19.6700
            14  C1x C    26.0400  -18.2700
            15  C1x C    24.7800  -17.5700
            16  O5a O    19.9500  -16.1700
            17  C1a C    21.1400  -19.6700
            18  C1b C    27.2300  -20.3700
            19  C1c C    28.4200  -19.6700
            20  O2a O    29.6100  -20.3700
            21  C1b C    30.8700  -19.6700
            22  C1a C    32.0600  -20.3700
            23  C8y C    28.4200  -18.2700
            24  C8x C    29.6800  -17.6400
            25  C8x C    29.6800  -16.1700
            26  C8x C    28.4200  -15.4700
            27  C8x C    27.2300  -16.1700
            28  C8x C    27.2300  -17.6400
BOND        30
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15  10 1
            5     7  16 2
            6     5   7 1
            7     8  17 1
            8    13  18 1
            9     7   8 1
            10   18  19 1
            11   19  20 1
            12    8   9 1
            13   20  21 1
            14    1   2 2
            15   21  22 1
            16    9  10 1
            17   19  23 1
            18    2   3 1
            19    3   4 2
            20    4   5 1
            21    5   6 2
            22    6   1 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   28  23 1
            29   10  11 1
            30   11  12 1
///
ENTRY       D07903                      Drug
NAME        Epsiprantel (INN);
            Cestex (TN)
FORMULA     C20H26N2O2
EXACT_MASS  326.1994
MOL_WEIGHT  326.4326
EFFICACY    Anthelmintic
COMMENT     Praziquantel derivative
DBLINKS     CAS: 98123-83-2
            PubChem: 96024599
            LigandBox: D07903
ATOM        24
            1   O5a O    20.9300  -21.9100
            2   C5a C    22.1200  -22.6100
            3   C1y C    23.3100  -21.9100
            4   N1y N    22.1200  -24.0100
            5   C1x C    24.5000  -22.6100
            6   C1x C    25.7600  -21.9100
            7   C1x C    25.7600  -20.5100
            8   C1x C    24.5700  -19.8100
            9   C1x C    23.3100  -20.5100
            10  C1x C    20.9300  -24.7100
            11  C1y C    20.9300  -26.1100
            12  N1y N    22.1200  -26.8100
            13  C5x C    23.3800  -26.1100
            14  C1x C    23.3800  -24.7100
            15  C8y C    19.6700  -26.5300
            16  C1x C    22.3300  -28.2100
            17  C8y C    19.1800  -27.8600
            18  C1x C    21.3500  -29.1900
            19  C1x C    19.9500  -29.0500
            20  O5x O    24.5866  -26.8200
            21  C8x C    18.7743  -25.4540
            22  C8x C    17.3946  -25.6917
            23  C8x C    16.9046  -27.0217
            24  C8x C    17.8003  -28.0977
BOND        27
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    4  14 1
            16   12  16 1
            17   15  17 1
            18   16  18 1
            19   17  19 1
            20   15  11 1
            21   18  19 1
            22   13  20 2
            23   15  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   17  24 2
///
ENTRY       D07904                      Drug
NAME        Eptazocine (INN)
FORMULA     C15H21NO
EXACT_MASS  231.1623
MOL_WEIGHT  231.3333
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
             DG01586  Opioid receptor antagonist
REMARK      Chemical structure group: DG01340
EFFICACY    Analgesic, Opioid receptor agonist/antagonist
COMMENT     Benzomorphan derivative
TARGET      OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 72522-13-5
            PubChem: 96024600
            LigandBox: D07904
            NIKKAJI: J21.210E
ATOM        17
            1   C1z C    20.7900  -24.0800
            2   C8y C    20.7900  -22.7500
            3   C1x C    22.0500  -24.7800
            4   C1a C    19.6700  -24.7100
            5   C1x C    22.0500  -23.4500
            6   C8x C    19.6700  -22.1200
            7   C8y C    22.0500  -22.1200
            8   C1y C    23.1700  -24.0800
            9   C8y C    19.6700  -20.7900
            10  C1x C    23.1700  -22.8200
            11  C8x C    22.0500  -20.7900
            12  C8x C    20.8600  -20.0900
            13  O1a O    18.5500  -20.0900
            14  C1x C    24.3600  -24.7800
            15  N1y N    25.7600  -24.7800
            16  C1x C    25.7600  -23.4500
            17  C1a C    26.8100  -25.7600
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 2
            12    9  13 1
            13    8  10 1
            14   11  12 1
            15    8  14 1 #Up
            16   14  15 1
            17   15  16 1
            18   16   5 1
            19   15  17 1
///
ENTRY       D07905                      Drug
NAME        Ergometrine (INN)
FORMULA     C19H23N3O2
EXACT_MASS  325.179
MOL_WEIGHT  325.4048
SOURCE      Claviceps purpurea [TAX:5111]
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07543
            ATC code: G02AB03
            Chemical structure group: DG00446
EFFICACY    Hemostatic, Oxytocic
COMMENT     Ergot alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 60-79-7
            PubChem: 96024601
            ChEBI: 4822
            LigandBox: D07905
            NIKKAJI: J4.806B
ATOM        24
            1   C8x C    13.8716  -16.8751
            2   C8x C    13.8716  -18.2154
            3   C8x C    15.0709  -16.1696
            4   C8y C    16.1996  -16.8751
            5   C1x C    18.5981  -18.2154
            6   C2y C    17.3989  -16.1696
            7   C1y C    18.5981  -16.8751
            8   N1y N    19.7974  -16.1696
            9   C1y C    18.5281  -14.1238
            10  C2x C    17.3994  -14.8292
            11  C8y C    16.1996  -18.2154
            12  C8y C    15.0709  -18.9209
            13  N4x N    15.0709  -20.2612
            14  C8x C    17.3989  -20.2612
            15  C8y C    17.3989  -18.9209
            16  C5a C    18.5287  -12.7129
            17  N1b N    19.7980  -12.0780
            18  O5a O    17.3294  -12.0780
            19  C1c C    20.9267  -12.7834
            20  C1b C    22.1260  -12.0780
            21  C1a C    20.9967  -16.8751
            22  C1a C    20.9267  -14.1238
            23  C1x C    19.7974  -14.8292
            24  O1a O    23.3252  -12.7834
BOND        27
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10   19  22 1 #Down
            11    8  23 1
            12   23   9 1
            13    9  10 1
            14   10   6 2
            15    4  11 1
            16   15   5 1
            17    5   7 1
            18    6   4 1
            19   11  12 2
            20   12  13 1
            21   14  15 2
            22   15  11 1
            23   13  14 1
            24    1   2 2
            25    9  16 1 #Up
            26    2  12 1
            27   20  24 1
///
ENTRY       D07906                      Drug
NAME        Ergotamine (INN)
FORMULA     C33H35N5O5
EXACT_MASS  581.2638
MOL_WEIGHT  581.6615
SOURCE      Claviceps purpurea [TAX:5111]
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
            Analgesic
             DG01518  5-HT1B/1D-receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07544
            ATC code: G02AB02 N02CA02
            Chemical structure group: DG00834
            Product (DG00834): D00679<US>
EFFICACY    Antimigraine, Vasoconstrictor, alpha1-Adrenergic receptor antagonist, Serotonin receptor antagonist
COMMENT     Ergot alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            HTR1A [HSA:3350] [KO:K04153]
            HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 113-15-5
            PubChem: 96024602
            ChEBI: 64318
            PDB-CCD: ERM
            LigandBox: D07906
            NIKKAJI: J2.889D
ATOM        43
            1   C8y C    21.2333  -19.7636
            2   C8y C    21.2333  -21.0251
            3   C8y C    22.4247  -21.7259
            4   C1x C    23.5461  -21.0251
            5   C1y C    23.5461  -19.7636
            6   C2y C    22.4247  -19.0627
            7   C8x C    20.1119  -19.0627
            8   C8x C    18.9906  -19.7636
            9   C8x C    18.9906  -21.0251
            10  C8y C    20.1119  -21.7259
            11  N4x N    20.1119  -23.0576
            12  C8x C    22.4247  -23.0576
            13  N1y N    24.7376  -19.0627
            14  C1x C    24.7376  -17.7311
            15  C1y C    23.5461  -17.1003
            16  C2x C    22.4247  -17.7311
            17  C1a C    25.8589  -19.7636
            18  C5a C    23.5461  -15.7687
            19  O5a O    22.4247  -15.0678
            20  N1b N    25.1581  -15.0678
            21  C1z C    26.7700  -15.6986
            22  O2x O    27.8914  -15.0678
            23  C1z C    29.0829  -15.7687
            24  N1y N    29.0829  -17.0302
            25  C5x C    26.7700  -17.0302
            26  C1y C    30.2042  -17.7311
            27  C5x C    31.3256  -17.0302
            28  N1y N    31.3256  -15.7687
            29  C1y C    30.2042  -15.0678
            30  O5x O    32.5170  -17.7311
            31  C1x C    32.5170  -15.0678
            32  C1x C    32.5170  -13.7362
            33  C1x C    30.2042  -13.7362
            34  O5x O    25.8589  -18.0114
            35  C1a C    26.7700  -14.3670
            36  C1b C    30.2042  -19.0627
            37  C8y C    31.3957  -19.7636
            38  C8x C    31.3957  -21.0251
            39  C8x C    32.5170  -21.7259
            40  C8x C    33.6384  -21.0251
            41  C8x C    33.6384  -19.7636
            42  C8x C    32.5170  -19.0627
            43  O1a O    29.0829  -14.4371
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12   10  11 1
            13    3  12 2
            14   11  12 1
            15    5  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19    6  16 2
            20   13  17 1
            21   18  19 2
            22   18  20 1
            23   21  20 1 #Down
            24   15  18 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 1
            29   25  24 1
            30   24  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   23  29 1
            35   27  30 2
            36   28  31 1
            37   31  32 1
            38   29  33 1
            39   33  32 1
            40   25  34 2
            41   21  35 1 #Up
            42   36  37 1
            43   37  38 2
            44   38  39 1
            45   39  40 2
            46   40  41 1
            47   41  42 2
            48   37  42 1
            49   26  36 1 #Down
            50   23  43 1 #Down
///
ENTRY       D07907                      Drug
NAME        Erlotinib (INN)
FORMULA     C22H23N3O4
EXACT_MASS  393.1689
MOL_WEIGHT  393.4357
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EB02
            Chemical structure group: DG00711
            Product (DG00711): D04023<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 183321-74-6
            PubChem: 96024603
            ChEBI: 114785
            PDB-CCD: AQ4
            LigandBox: D07907
ATOM        29
            1   C8x C    13.1858  -13.0551
            2   N5x N    13.1858  -14.4518
            3   C8y C    14.5127  -15.1501
            4   C8y C    15.6999  -14.4518
            5   C8y C    15.6999  -13.0551
            6   N5x N    14.5127  -12.3568
            7   C8x C    16.8871  -15.1501
            8   C8y C    18.0743  -14.4518
            9   C8y C    18.0743  -13.0551
            10  C8x C    16.8871  -12.3568
            11  N1b N    14.5127  -16.4770
            12  C8y C    15.6999  -17.1754
            13  C8x C    15.6999  -18.5720
            14  C8y C    16.8871  -19.3402
            15  C8x C    18.0743  -18.5720
            16  C8x C    18.0743  -17.1754
            17  C8x C    16.8871  -16.4770
            18  O2a O    19.2615  -12.3568
            19  C1b C    20.5185  -13.0551
            20  C1b C    21.7057  -12.3568
            21  O2a O    22.8929  -13.0551
            22  C1a C    24.1499  -12.3568
            23  O2a O    19.2615  -15.1501
            24  C1b C    20.5185  -14.4518
            25  C1b C    21.7057  -15.1501
            26  O2a O    22.8929  -14.4518
            27  C1a C    24.1499  -15.1501
            28  C3b C    16.8868  -20.7199
            29  C3a C    16.8868  -22.1199
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25    8  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   14  28 1
            31   28  29 3
///
ENTRY       D07908                      Drug
NAME        Ertapenem (INN);
            Invanz (TN)
FORMULA     C22H25N3O7S
EXACT_MASS  475.1413
MOL_WEIGHT  475.5148
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      ATC code: J01DH03
            Chemical structure group: DG00592
            Product (DG00592): D04049<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 153832-46-3
            PubChem: 96024604
            ChEBI: 404903
            LigandBox: D07908
ATOM        33
            1   C1y C    23.1000  -18.6900
            2   C1y C    16.8000  -16.8000
            3   C5x C    16.8000  -18.1300
            4   N1y N    18.0600  -18.1300
            5   C1y C    18.0600  -16.8000
            6   C2y C    19.3900  -18.5500
            7   C2y C    20.1600  -17.5000
            8   C1y C    19.3900  -16.3800
            9   C6a C    19.8100  -19.8800
            10  O6a O    21.1400  -19.8800
            11  O6a O    19.0400  -20.9300
            12  S2a S    22.4700  -17.5000
            13  C1a C    19.8100  -15.1200
            14  C1c C    15.6100  -16.1000
            15  C1a C    14.3500  -16.8000
            16  O5x O    15.6100  -18.8300
            17  O1a O    15.6100  -14.7000
            18  C1x C    22.7500  -20.0200
            19  N1x N    23.8700  -20.7900
            20  C1y C    24.9900  -19.9500
            21  C1x C    24.5000  -18.6900
            22  C5a C    26.3900  -19.9500
            23  O5a O    27.0900  -21.2100
            24  C8x C    29.1900  -19.9500
            25  C8y C    28.4900  -18.7600
            26  N1b N    27.0900  -18.7600
            27  C8x C    30.5900  -19.9500
            28  C8x C    31.2900  -18.7600
            29  C8y C    30.5900  -17.5700
            30  C8x C    29.1900  -17.5700
            31  C6a C    31.2900  -16.3800
            32  O6a O    32.6900  -16.3800
            33  O6a O    30.5900  -15.1900
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    8  13 1 #Up
            14    2  14 1
            15   14  15 1
            16    3  16 2
            17   14  17 1 #Up
            18    1  12 1 #Up
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   20  22 1 #Up
            25   22  23 2
            26   24  25 1
            27   25  26 1
            28   22  26 1
            29   24  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
            34   29  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D07909                      Drug
NAME        Erythromycin thiocyanate;
            Erythrocin (TN)
FORMULA     C37H67NO13. CHNS
EXACT_MASS  792.4442
MOL_WEIGHT  793.0171
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 7704-67-8
            PubChem: 96024605
            LigandBox: D07909
            NIKKAJI: J245.554D
ATOM        54
            1   C1y C    17.3600  -16.5900
            2   C1z C    17.3600  -15.2600
            3   C1y C    16.1700  -17.2900
            4   O2a O    19.3200  -17.2900
            5   C1x C    16.1700  -14.5600
            6   O1a O    18.4100  -14.2800
            7   C1a C    18.6200  -15.6800
            8   C1y C    16.1700  -18.6200
            9   C1a C    15.1900  -16.2400
            10  C1y C    20.9300  -16.5900
            11  C1y C    16.1700  -13.1600
            12  O2a O    16.9400  -20.0200
            13  C1y C    14.9800  -19.3200
            14  C1y C    22.1200  -17.2900
            15  O2x O    20.9300  -15.2600
            16  C5x C    14.9800  -12.5300
            17  C1a C    17.3600  -12.5300
            18  C1y C    18.4100  -20.4400
            19  C7x C    13.7900  -18.6200
            20  C1a C    14.9800  -20.7200
            21  C1y C    23.2400  -16.6600
            22  O1a O    22.0500  -18.6900
            23  C1y C    22.1200  -14.5600
            24  C1y C    13.7900  -13.1600
            25  O5x O    14.9800  -11.1300
            26  C1x C    18.4100  -21.7700
            27  O2x O    19.6000  -19.7400
            28  O7x O    13.7900  -17.2900
            29  O6a O    12.7400  -19.6000
            30  C1x C    23.3100  -15.2600
            31  N1c N    24.4300  -17.3600
            32  C1a C    22.1200  -13.2300
            33  C1y C    13.7900  -14.5600
            34  C1a C    12.6700  -12.5300
            35  C1z C    19.6000  -22.4700
            36  C1y C    20.7900  -20.4400
            37  C1y C    12.6700  -16.5900
            38  C1z C    12.6700  -15.2600
            39  O1a O    14.9800  -15.2600
            40  C1y C    20.7900  -21.7700
            41  O2a O    19.6000  -23.8000
            42  C1a C    21.0700  -23.4500
            43  C1a C    21.9800  -19.7400
            44  C1b C    11.4800  -17.2900
            45  C1a C    11.4100  -15.8200
            46  O1a O    11.4100  -14.5600
            47  O1a O    21.9800  -22.4700
            48  C1a C    20.7200  -24.7800
            49  C1a C    11.4800  -18.4100
            50  C1a C    25.6900  -16.5900
            51  C1a C    24.4300  -18.6900
            52  C3b C    31.6400  -18.1300
            53  N3a N    33.0400  -18.1300
            54  S1a S    30.2400  -18.1300
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
            54   52  53 3
            55   52  54 1
///
ENTRY       D07910                      Drug
NAME        Erythromycin stinoprate (INN);
            Erysec (TN)
FORMULA     C40H71NO14. C5H9NO3S
EXACT_MASS  952.5178
MOL_WEIGHT  953.1849
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01874  14-membered ring macrolide antibiotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: D10AF02 J01FA01 S01AA17
            Chemical structure group: DG00436
            Product (DG00436): D00140<JP/US> D01361<JP/US> D02009<JP/US> D02184<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Active form of prodrug: Erythromycin [DR:D00140]
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 84252-03-9
            PubChem: 96024606
            LigandBox: D07910
ATOM        65
            1   C1y C    13.4813  -14.8764
            2   C1z C    13.4813  -13.5435
            3   C1y C    12.2887  -15.5780
            4   O2a O    15.4456  -15.5780
            5   C1x C    12.2887  -12.8420
            6   O1a O    14.5336  -12.5613
            7   C1a C    14.7441  -13.9644
            8   C1y C    12.2887  -16.9109
            9   C1a C    11.3066  -14.5256
            10  C1y C    17.0592  -14.8764
            11  C1y C    12.2887  -11.4389
            12  O2a O    13.0604  -18.3139
            13  C1y C    11.0961  -17.6124
            14  C1y C    18.2518  -15.5780
            15  O2x O    17.0592  -13.5435
            16  C5x C    11.0961  -10.8075
            17  C1a C    13.4813  -10.8075
            18  C1y C    14.2536  -20.4849
            19  C7x C     9.9035  -16.9109
            20  C1a C    11.0961  -19.0155
            21  C1y C    19.3041  -14.9466
            22  O7a O    18.1816  -16.9810
            23  C1y C    18.2518  -12.8420
            24  C1y C     9.9035  -11.4389
            25  O5x O    11.0961   -9.4044
            26  C1x C    14.2536  -21.8178
            27  O2x O    15.4462  -19.7833
            28  O7x O     9.9035  -15.5780
            29  O6a O     8.8512  -17.8930
            30  C1x C    19.3742  -13.5435
            31  N1c N    20.4967  -15.6481
            32  C1a C    18.2518  -11.5090
            33  C1y C     9.9035  -12.8420
            34  C1a C     8.7810  -10.8075
            35  C1z C    15.4462  -22.5193
            36  C1y C    16.6389  -20.4849
            37  C1y C     8.7810  -14.8764
            38  C1z C     8.7810  -13.5435
            39  O1a O    11.0961  -13.5435
            40  C1y C    16.6389  -21.8178
            41  O2a O    15.4462  -23.7821
            42  C1a C    16.9195  -23.4313
            43  C1a C    17.8315  -19.7833
            44  C1b C     7.5884  -15.5780
            45  C1a C     7.5183  -14.1047
            46  O1a O     7.5183  -12.8420
            47  O1a O    17.8315  -22.5193
            48  C1a C    16.5687  -24.7642
            49  C1a C     7.5884  -16.7004
            50  C1a C    21.7595  -14.8764
            51  C7a C    19.3839  -17.7572
            52  O6a O    19.3839  -19.1572
            53  C1a C    21.7416  -16.3458
            54  C1b C    20.6084  -17.0904
            55  C1a C    21.7776  -17.8050
            56  C1b C    26.1791  -13.7540
            57  C1c C    27.3942  -14.4555
            58  S1a S    24.9641  -14.4555
            59  C6a C    28.5923  -13.7636
            60  O6a O    29.7823  -14.4506
            61  O6a O    28.5924  -12.3512
            62  N1b N    27.3943  -15.8584
            63  C5a C    28.5925  -16.5503
            64  C1a C    29.7822  -15.8634
            65  O5a O    28.5926  -17.9629
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   22  51 1
            54   51  52 2
            55   31  53 1
            56   51  54 1
            57   54  55 1
            58   56  57 1
            59   56  58 1
            60   57  59 1
            61   59  60 1
            62   59  61 2
            63   57  62 1 #Up
            64   62  63 1
            65   63  64 1
            66   63  65 2
///
ENTRY       D07911                      Drug
NAME        Erythrosine sodium (USP XXII);
            Revelplac (TN)
FORMULA     C20H6I4O5. 2Na. H2O
EXACT_MASS  897.6295
MOL_WEIGHT  897.8713
EFFICACY    Diagnostic
DBLINKS     CAS: 49746-10-3
            PubChem: 96024607
            LigandBox: D07911
ATOM        32
            1   C8y C    22.8910  -21.8805
            2   C8y C    22.8910  -23.2938
            3   C8y C    24.1150  -24.0005
            4   C8y C    25.3391  -23.2938
            5   C8y C    25.3391  -21.8805
            6   C8x C    24.1150  -21.1738
            7   O2x O    26.5631  -24.0005
            8   C8y C    27.7870  -23.2938
            9   C8y C    27.7870  -21.8805
            10  C8y C    26.5631  -21.1738
            11  C8y C    29.0111  -24.0005
            12  C8y C    30.2351  -23.2938
            13  C8y C    30.2351  -21.8805
            14  C8x C    29.0111  -21.1738
            15  C8y C    26.5631  -19.3404
            16  C8y C    27.7892  -18.6325
            17  C8x C    27.7892  -17.2191
            18  C8x C    26.5651  -16.5125
            19  C8x C    25.3391  -17.2204
            20  C8x C    25.3391  -18.6337
            21  X   I    21.6671  -21.1738
            22  O1a O    21.6671  -24.0005 #-
            23  X   I    24.1150  -25.4137
            24  X   I    31.4632  -21.1715
            25  O5x O    31.4632  -24.0028
            26  X   I    29.0111  -25.4136
            27  C6a C    28.9971  -19.3301
            28  O6a O    30.2211  -18.6234 #-
            29  O6a O    28.9969  -20.7199
            30  Z   Na   32.2193  -18.6337 #+
            31  Z   Na   18.7216  -24.0712 #+
            32  O0  O    36.4594  -22.0218
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24    1  21 1
            25    2  22 1
            26    3  23 1
            27   13  24 1
            28   12  25 2
            29   11  26 1
            30   16  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D07912                      Drug
NAME        Aescine (DCF);
            Escin;
            Reparil (TN)
FORMULA     C55H86O24
EXACT_MASS  1130.5509
MOL_WEIGHT  1131.2569
SOURCE      Aesculus hippocastanum [TAX:43364]
REMARK      Same as: C08921
EFFICACY    Vascular protectant
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 6805-41-0
            PubChem: 96024608
            ChEBI: 2500
            LigandBox: D07912
ATOM        79
            1   C1y C    20.5100  -20.0200
            2   C1y C    20.5100  -21.4200
            3   O2x O    19.3200  -19.3200
            4   C1y C    19.3200  -22.1200
            5   O2a O    21.7700  -22.1200
            6   C1y C    18.0600  -20.0200
            7   C1y C    18.1300  -21.4900
            8   O1a O    19.3200  -23.5200
            9   C1y C    21.7700  -23.5200
            10  C6a C    16.8700  -19.3200
            11  O2a O    16.8700  -22.1900
            12  O2x O    20.5100  -24.2200
            13  C1y C    22.9600  -24.2200
            14  O6a O    16.8700  -17.9200
            15  O6a O    15.6100  -20.0900
            16  C1y C    15.6800  -22.8900
            17  C1y C    20.5100  -25.6200
            18  C1y C    22.9600  -25.6900
            19  O1a O    24.2200  -23.5900
            20  O2x O    14.4900  -22.1200
            21  C1y C    15.6800  -24.2900
            22  C1y C    21.7000  -26.3200
            23  C1b C    19.2500  -26.3200
            24  O1a O    24.1500  -26.3900
            25  C1y C    13.2300  -22.8200
            26  C1y C    14.4200  -24.9900
            27  O1a O    16.8700  -24.9900
            28  O1a O    21.7000  -27.7200
            29  C1y C    13.2300  -24.2900
            30  C1b C    12.0400  -22.1200
            31  O1a O    14.4200  -26.3900
            32  O1a O    11.9700  -24.9200
            33  O1a O    12.0400  -20.7200
            34  C1z C    31.5000  -15.1900
            35  C1y C    30.3100  -14.4900
            36  C1y C    32.7600  -14.4900
            37  C1y C    31.5000  -16.5900
            38  C1b C    32.7600  -15.8900
            39  C2y C    29.1200  -15.1200
            40  C1x C    30.3100  -13.0900
            41  C1y C    32.7600  -13.0900
            42  O7a O    33.9500  -15.1900
            43  C1x C    30.2400  -17.2900
            44  O1a O    31.5000  -17.9900
            45  O1a O    32.6900  -17.2900
            46  C1z C    29.0500  -16.5200
            47  C2x C    27.8600  -14.4200
            48  C1z C    31.5700  -12.3900
            49  O7a O    33.9500  -12.3900
            50  C7a C    35.1400  -14.4900
            51  C1z C    27.8600  -17.2900
            52  C1a C    29.0500  -17.9200
            53  C1x C    26.6700  -15.1200
            54  C1a C    31.8500  -11.3400
            55  C1a C    31.0100  -11.3400
            56  C7a C    33.9500  -10.9900
            57  C1a C    35.1400  -13.0900
            58  O6a O    36.3300  -15.1900
            59  C1y C    26.6700  -16.5200
            60  C1x C    27.8600  -18.6200
            61  C1a C    27.8600  -15.8200
            62  C2c C    35.1400  -10.2900
            63  O6a O    32.7600  -10.2900
            64  C1z C    25.4100  -17.2200
            65  C1x C    26.6000  -19.3200
            66  C2b C    35.1400   -8.8900
            67  C1a C    36.4000  -10.9200
            68  C1y C    25.4100  -18.6200
            69  C1x C    24.2200  -16.5200
            70  C1a C    25.4100  -15.8200
            71  C1a C    33.9500   -8.1900
            72  C1z C    24.2200  -19.3200
            73  C1x C    22.9600  -17.2200
            74  C1y C    22.9600  -18.6200
            75  C1b C    24.5700  -20.7200
            76  C1a C    23.8000  -20.7200
            77  O2a O    21.7700  -19.3200
            78  O1a O    25.5500  -21.7000
            79  O1a O    18.0600  -25.5500
BOND        86
            1     9  12 1
            2     9  13 1
            3    10  14 1
            4    10  15 2
            5    16  11 1 #Up
            6    12  17 1
            7    13  18 1
            8    13  19 1 #Down
            9    16  20 1
            10   16  21 1
            11   17  22 1
            12   17  23 1 #Up
            13   18  24 1 #Up
            14   20  25 1
            15   21  26 1
            16   21  27 1 #Down
            17   22  28 1 #Down
            18   25  29 1
            19   25  30 1 #Up
            20   26  31 1 #Up
            21   29  32 1 #Down
            22   30  33 1
            23    6   7 1
            24   18  22 1
            25   26  29 1
            26    1   2 1
            27    1   3 1
            28    2   4 1
            29    2   5 1 #Down
            30    3   6 1
            31    4   7 1
            32    4   8 1 #Up
            33    9   5 1 #Up
            34    6  10 1 #Up
            35    7  11 1 #Down
            36   34  35 1
            37   34  36 1
            38   34  37 1
            39   34  38 1 #Up
            40   35  39 1
            41   35  40 1
            42   36  41 1
            43   36  42 1 #Down
            44   37  43 1
            45   37  44 1 #Down
            46   38  45 1
            47   39  46 1
            48   39  47 2
            49   40  48 1
            50   41  49 1 #Up
            51   42  50 1
            52   46  51 1
            53   46  52 1 #Down
            54   47  53 1
            55   48  54 1
            56   48  55 1
            57   49  56 1
            58   50  57 1
            59   50  58 2
            60   51  59 1
            61   51  60 1
            62   51  61 1 #Up
            63   56  62 1
            64   56  63 2
            65   59  64 1
            66   60  65 1
            67   62  66 2
            68   62  67 1
            69   64  68 1
            70   64  69 1
            71   64  70 1 #Up
            72   66  71 1
            73   68  72 1
            74   69  73 1
            75   72  74 1
            76   72  75 1 #Up
            77   72  76 1 #Down
            78   74  77 1 #Up
            79   75  78 1
            80   41  48 1
            81   43  46 1
            82   53  59 1
            83   65  68 1
            84   73  74 1
            85    1  77 1 #Up
            86   23  79 1
///
ENTRY       D07913                      Drug
NAME        Escitalopram (INN);
            Esertia (TN)
FORMULA     C20H21FN2O
EXACT_MASS  324.1638
MOL_WEIGHT  324.3919
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02953  AOX1 substrate
             DG02917  MAO substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N06AB10
            Chemical structure group: DG00947
            Product (DG00947): D02567<JP/US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
COMMENT     Citalopram derivative
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]; MAO [HSA:4128 4129], AOX1 [HSA:316]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 128196-01-0
            PubChem: 96024609
            ChEBI: 36791
            PDB-CCD: 68P
            LigandBox: D07913
ATOM        24
            1   C8x C    20.6500  -16.3100
            2   C8y C    20.6500  -14.9100
            3   C8x C    21.8400  -14.2100
            4   C8y C    23.1000  -14.9100
            5   C8y C    23.1000  -16.3100
            6   C8x C    21.8400  -17.0100
            7   C1x C    24.4300  -14.4900
            8   O2x O    25.2000  -15.6100
            9   C1z C    24.4300  -16.7300
            10  C8y C    24.4300  -18.1300
            11  C8x C    25.6200  -18.8300
            12  C8x C    25.6200  -20.2300
            13  C8y C    24.5000  -20.9300
            14  C8x C    23.2400  -20.2300
            15  C8x C    23.2400  -18.8300
            16  X   F    24.5000  -22.4000
            17  C3b C    19.4600  -14.2100
            18  N3a N    18.2700  -13.5100
            19  C1b C    25.8300  -16.7300
            20  C1b C    26.5300  -17.9900
            21  C1b C    28.0000  -17.9200
            22  N1c N    28.7000  -19.1100
            23  C1a C    30.1000  -19.1100
            24  C1a C    28.0000  -20.3700
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 1 #Up
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    2  17 1
            20   17  18 3
            21    9  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       D07914                      Drug
NAME        Eseridine (INN)
FORMULA     C15H21N3O3
EXACT_MASS  291.1583
MOL_WEIGHT  291.3455
REMARK      Same as: C09176
EFFICACY    Parasympathomimetic, Acetylcholinesterase inhibitor
DBLINKS     CAS: 25573-43-7
            PubChem: 96024610
            ChEBI: 4855
            LigandBox: D07914
            NIKKAJI: J17.216B
ATOM        21
            1   C8y C    27.2168  -17.5389
            2   C8y C    27.2166  -18.9420
            3   C8y C    24.7612  -17.3985
            4   C8x C    24.7611  -18.8017
            5   C8x C    25.8838  -19.5735
            6   C8x C    26.0241  -16.7671
            7   O7a O    23.5685  -16.6970
            8   C7a C    22.3758  -17.3284
            9   N1y N    28.4796  -19.4331
            10  C1y C    29.3216  -18.3808
            11  C1z C    28.5498  -17.1881
            12  O2x O    30.7247  -18.2405
            13  N1y N    31.3562  -16.9776
            14  C1x C    30.5844  -15.8551
            15  C1x C    29.1812  -15.9252
            16  C1a C    27.7781  -15.9954
            17  C1a C    28.8304  -20.7662
            18  N1b N    21.1831  -16.5566
            19  C1a C    19.9203  -17.1881
            20  O6a O    22.3757  -18.7316
            21  C1a C    32.7593  -16.9776
BOND        23
            1     2   9 1
            2     9  10 1
            3     1   6 1
            4     6   3 2
            5     3   7 1
            6    10  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  11 1
            11    1   2 2
            12   11  16 1 #Up
            13    7   8 1
            14    9  17 1
            15    3   4 1
            16    4   5 2
            17    8  18 1
            18    5   2 1
            19   18  19 1
            20   10  11 1
            21    8  20 2
            22   11   1 1
            23   13  21 1
///
ENTRY       D07915                      Drug
NAME        Eseridine salicylate;
            Felipurgatyl (TN)
FORMULA     C15H21N3O3. C7H6O3
EXACT_MASS  429.19
MOL_WEIGHT  429.4663
EFFICACY    Parasympathomimetic, Acetylcholinesterase inhibitor
DBLINKS     CAS: 5995-96-0
            PubChem: 96024611
            LigandBox: D07915
            NIKKAJI: J231.223I
ATOM        31
            1   C8y C    18.4100  -19.1100
            2   C8y C    18.4100  -20.5100
            3   C8y C    15.9600  -18.9700
            4   C8x C    15.9600  -20.3700
            5   C8x C    17.0100  -21.1400
            6   C8x C    17.2200  -18.3400
            7   O7a O    14.7000  -18.2700
            8   C7a C    13.5100  -18.9000
            9   N1y N    19.6700  -21.0000
            10  C1y C    20.5100  -19.9500
            11  C1z C    19.7400  -18.7600
            12  O2x O    21.9100  -19.8100
            13  N1y N    22.5400  -18.5500
            14  C1x C    21.7700  -17.4300
            15  C1x C    20.3700  -17.5000
            16  C1a C    18.9700  -17.5700
            17  C1a C    20.0200  -22.3300
            18  N1b N    12.3200  -18.1300
            19  C1a C    11.0600  -18.7600
            20  O6a O    13.5100  -20.3000
            21  C1a C    23.9400  -18.5500
            22  O6a O    26.3200  -17.7100
            23  C6a C    27.5324  -18.4100
            24  O6a O    28.7279  -17.7196
            25  C8y C    27.5325  -19.8098
            26  C8x C    26.3033  -20.5198
            27  C8x C    26.3035  -21.9198
            28  C8x C    27.5161  -22.6196
            29  C8x C    28.7453  -21.9096
            30  C8y C    28.7451  -20.5096
            31  O1a O    29.9758  -19.7986
BOND        33
            1     2   9 1
            2     9  10 1
            3     1   6 1
            4     6   3 2
            5     3   7 1
            6    10  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  11 1
            11    1   2 2
            12   11  16 1 #Up
            13    7   8 1
            14    9  17 1
            15    3   4 1
            16    4   5 2
            17    8  18 1
            18    5   2 1
            19   18  19 1
            20   10  11 1
            21    8  20 2
            22   11   1 1
            23   13  21 1
            24   22  23 2
            25   23  24 1
            26   23  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   30  31 1
///
ENTRY       D07916                      Drug
NAME        Esmolol (INN)
FORMULA     C16H25NO4
EXACT_MASS  295.1784
MOL_WEIGHT  295.374
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C06980
            ATC code: C07AB09
            Chemical structure group: DG00318
            Product (DG00318): D00644<JP/US>
EFFICACY    Antiarrhythmic, beta1-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 103598-03-4
            PubChem: 96024612
            ChEBI: 4856
            LigandBox: D07916
ATOM        21
            1   C1c C    25.0600  -24.2900
            2   C1a C    26.2724  -24.9900
            3   N1b N    23.8476  -24.9900
            4   C1a C    25.0600  -22.8900
            5   C1b C    22.6521  -24.2996
            6   C1c C    21.4647  -24.9851
            7   C1b C    20.2735  -24.2971
            8   O1a O    21.4645  -26.3898
            9   O2a O    19.0840  -24.9838
            10  C8y C    19.0840  -26.3838
            11  C8x C    17.8886  -27.0742
            12  C8x C    17.8889  -28.4742
            13  C8y C    19.1014  -29.1740
            14  C8x C    20.2968  -28.4836
            15  C8x C    20.2966  -27.0836
            16  C1b C    19.1016  -30.5900
            17  C1b C    17.8955  -31.2865
            18  C7a C    16.7030  -30.5980
            19  O7a O    15.5144  -31.2844
            20  O6a O    16.7028  -29.1903
            21  C1a C    14.3236  -30.5969
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
///
ENTRY       D07917                      Drug
NAME        Esomeprazole (INN);
            Inexium paranova (TN)
FORMULA     C17H19N3O3S
EXACT_MASS  345.1147
MOL_WEIGHT  345.4161
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC05
            Chemical structure group: DG00023
            Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 119141-88-7
            PubChem: 96024613
            ChEBI: 50275
            LigandBox: D07917
ATOM        24
            1   C8x C    21.3644  -16.5406
            2   C8y C    21.3644  -17.9366
            3   C8x C    22.6208  -18.6345
            4   C8x C    22.6208  -15.8427
            5   C8y C    23.8073  -16.5406
            6   C8y C    23.8073  -17.9366
            7   N5x N    25.1334  -18.4251
            8   C8y C    25.9710  -17.2386
            9   N4x N    25.1334  -16.1219
            10  S4a S    27.3669  -17.2384
            11  C1b C    28.0649  -18.5647
            12  C8y C    29.4608  -18.5647
            13  C8y C    30.1588  -19.7513
            14  C8y C    31.5547  -19.7513
            15  C8y C    32.1829  -18.5647
            16  C8x C    31.5547  -17.3084
            17  N5x N    30.1588  -17.3084
            18  C1a C    33.6486  -18.5647
            19  O2a O    32.2527  -20.9378
            20  C1a C    33.6486  -20.9378
            21  C1a C    29.4608  -20.9378
            22  O3c O    28.0649  -16.1219
            23  O2a O    20.1778  -18.6345
            24  C1a C    18.9912  -17.9366
BOND        26
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
///
ENTRY       D07918                      Drug
NAME        Estradiol hemihydrate;
            Estrasorb (TN);
            Vagifem (TN)
FORMULA     (C18H24O2)2. H2O
EXACT_MASS  562.3658
MOL_WEIGHT  562.7792
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
            Product (mixture): D12226<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 35380-71-3
            PubChem: 96024614
            LigandBox: D07918
ATOM        41
            1   C1y C    27.3000  -19.4600
            2   C1y C    26.1100  -20.0900
            3   C1z C    27.3000  -18.0600
            4   C1x C    29.6100  -19.4600
            5   C1y C    24.9200  -19.3900
            6   C1x C    26.1100  -21.4900
            7   C1x C    26.1100  -17.3600
            8   C1y C    28.4900  -17.4300
            9   C1a C    27.3000  -16.7300
            10  C1x C    29.6100  -18.1300
            11  C8y C    23.7300  -20.0900
            12  C1x C    24.9200  -18.0600
            13  C1x C    24.9200  -22.1200
            14  O1a O    28.4900  -16.0300
            15  C8y C    23.7300  -21.4900
            16  C8x C    22.5400  -19.3900
            17  C8x C    22.5400  -22.1200
            18  C8x C    21.3500  -20.0900
            19  C8y C    21.3500  -21.4900
            20  O1a O    20.1600  -22.1200
            21  O0  O    34.8600  -18.9700
            22  C1y C    27.3000  -19.4600
            23  C1y C    26.1100  -20.0900
            24  C1y C    24.9200  -19.3900
            25  C8y C    23.7300  -20.0900
            26  C8y C    23.7300  -21.4900
            27  C8x C    22.5400  -22.1200
            28  C8y C    21.3500  -21.4900
            29  O1a O    20.1600  -22.1200
            30  C8x C    21.3500  -20.0900
            31  C8x C    22.5400  -19.3900
            32  C1x C    24.9200  -22.1200
            33  C1x C    26.1100  -21.4900
            34  C1x C    24.9200  -18.0600
            35  C1x C    26.1100  -17.3600
            36  C1z C    27.3000  -18.0600
            37  C1y C    28.4900  -17.4300
            38  O1a O    28.4900  -16.0300
            39  C1x C    29.6100  -18.1300
            40  C1x C    29.6100  -19.4600
            41  C1a C    27.3000  -16.7300
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   22  23 1
            25   22  36 1
            26   22  40 1
            27   23  24 1
            28   23  33 1
            29   36  35 1
            30   36  37 1
            31   36  41 1 #Up
            32   40  39 1
            33   24  25 1
            34   24  34 1
            35   33  32 1
            36   37  38 1 #Up
            37   25  26 2
            38   25  31 1
            39   26  27 1
            40   31  30 2
            41   27  28 2
            42   28  29 1
            43   35  34 1
            44   37  39 1
            45   32  26 1
            46   30  28 1
BRACKET     1    18.2000  -23.0300   18.2000  -13.6500
            1    30.4500  -13.6500   30.4500  -23.0300
            1  2
  ORIGINAL  1    1   2   5  11  15  17  19  20  18  16  13   6  12   7   3   8
            1   14  10   4   9  23  22  21
  REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47
///
ENTRY       D07919                      Drug
NAME        Estradiol 17 beta-hemisuccinate;
            17beta-Estradiol hemisuccinate;
            Eutocol (TN)
FORMULA     C22H28O5
EXACT_MASS  372.1937
MOL_WEIGHT  372.4547
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G03CA03
            Chemical structure group: DG00462
            Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 7698-93-3
            PubChem: 96024615
            PDB-CCD: HE7
            LigandBox: D07919
ATOM        27
            1   C1y C    26.3072  -19.7795
            2   C1y C    25.1146  -20.4109
            3   C1z C    26.3072  -18.3765
            4   C1x C    28.6222  -19.7795
            5   C1y C    23.9220  -19.7094
            6   C1x C    25.1146  -21.8139
            7   C1x C    25.1146  -17.6750
            8   C1y C    27.4997  -17.7451
            9   C1a C    26.3072  -17.0436
            10  C1x C    28.6223  -18.4467
            11  C8y C    22.7295  -20.4109
            12  C1x C    23.9220  -18.3765
            13  C1x C    23.9220  -22.4453
            14  O7a O    27.4997  -16.3421
            15  C8y C    22.7295  -21.8139
            16  C8x C    21.5369  -19.7094
            17  C8x C    21.5369  -22.4453
            18  C8x C    20.4145  -20.4109
            19  C8y C    20.4144  -21.8139
            20  O1a O    19.1518  -22.4453
            21  C7a C    28.7148  -15.6406
            22  C1b C    29.9128  -16.3325
            23  C1b C    31.1028  -15.6455
            24  C6a C    32.2966  -16.3350
            25  O6a O    33.4886  -15.6468
            26  O6a O    32.2966  -17.7448
            27  O6a O    28.7149  -14.2378
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   14  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 2
            30   21  27 2
///
ENTRY       D07920                      Drug
NAME        Estriol succinate;
            Estriol 16alfa, 17beta-di (hydrogen succinate);
            Sinapause (TN)
FORMULA     C26H32O9
EXACT_MASS  488.2046
MOL_WEIGHT  488.5269
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CA04 G03CC06
            Chemical structure group: DG00463
            Product (DG00463): D00185<JP>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 514-68-1
            PubChem: 96024616
            LigandBox: D07920
            NIKKAJI: J152.182I
ATOM        35
            1   C1y C    24.6400  -23.3100
            2   C1y C    23.4500  -24.0100
            3   C1z C    24.6400  -21.9100
            4   C1x C    27.0200  -23.3100
            5   C1y C    22.2600  -23.3100
            6   C1x C    23.4500  -25.3400
            7   C1y C    25.8300  -21.1400
            8   C1x C    23.4500  -21.2800
            9   C1a C    24.6400  -20.4400
            10  C1y C    27.0200  -21.9100
            11  C8y C    21.0000  -24.0100
            12  C1x C    22.2600  -21.9100
            13  C1x C    22.2600  -26.0400
            14  O7a O    25.8300  -19.4600
            15  C8y C    21.0000  -25.3400
            16  C8x C    19.8800  -23.3100
            17  C8x C    19.8800  -26.0400
            18  C8x C    18.6900  -24.0100
            19  C8y C    18.6900  -25.3400
            20  O1a O    17.5000  -26.0400
            21  O7a O    28.2498  -21.2410
            22  C7a C    29.4516  -21.9764
            23  C1b C    30.6941  -21.3006
            24  C1b C    31.8543  -22.0105
            25  C6a C    33.0935  -21.3368
            26  O6a O    34.3055  -22.0785
            27  O6a O    33.1291  -19.9501
            28  O6a O    29.4858  -23.3789
            29  C7a C    27.0424  -18.7600
            30  C1b C    28.2379  -19.4504
            31  O6a O    27.0425  -17.3602
            32  C1b C    29.4253  -18.7649
            33  C6a C    30.6165  -19.4529
            34  O6a O    31.8060  -18.7662
            35  O6a O    30.6165  -20.8597
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  10 1
            21    8  12 1
            22   13  15 1
            23   18  19 1
            24   10  21 1 #Down
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   22  28 2
            32   14  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
///
ENTRY       D07921                      Drug
NAME        Estriol sodium succinate (BAN);
            Estriol 16alpha, 17beta-di (sodium succinate);
            Styptanon (TN)
FORMULA     C26H30O9. 2Na
EXACT_MASS  532.1685
MOL_WEIGHT  532.4905
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
REMARK      ATC code: G03CA04 G03CC06
            Chemical structure group: DG00463
            Product (DG00463): D00185<JP>
EFFICACY    Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 113-22-4
            PubChem: 96024617
            LigandBox: D07921
ATOM        37
            1   C1y C    24.1500  -21.2100
            2   C1y C    22.8900  -21.9100
            3   C1z C    24.1500  -19.8100
            4   C1x C    26.5300  -21.2100
            5   C1y C    21.7000  -21.2100
            6   C1x C    22.8900  -23.3100
            7   C1y C    25.3400  -19.0400
            8   C1x C    22.8900  -19.1800
            9   C1a C    24.0800  -18.3400
            10  C1y C    26.5300  -19.8100
            11  C8y C    20.4400  -21.9100
            12  C1x C    21.7000  -19.8100
            13  C1x C    21.7000  -24.0100
            14  O7a O    25.3400  -17.4300
            15  O7a O    27.7900  -19.1800
            16  C8y C    20.4400  -23.3100
            17  C8x C    19.3200  -21.2100
            18  C8x C    19.3200  -24.0100
            19  C8x C    18.1300  -21.9100
            20  C8y C    18.1300  -23.3100
            21  O1a O    16.9400  -24.0100
            22  C7a C    28.9800  -19.8800
            23  C1b C    30.1700  -19.2500
            24  C1b C    31.4300  -20.0200
            25  C6a C    32.6900  -19.3200
            26  O6a O    33.9500  -20.0900 #-
            27  O6a O    32.6900  -17.9200
            28  O6a O    28.9800  -21.3500
            29  C7a C    26.5524  -16.7300
            30  C1b C    27.7479  -17.4204
            31  O6a O    26.5525  -15.3302
            32  C1b C    28.9353  -16.7349
            33  C6a C    30.1265  -17.4229
            34  O6a O    31.3160  -16.7362 #-
            35  O6a O    30.1265  -18.8297
            36  Z   Na   30.9400  -15.4000 #+
            37  Z   Na   35.7700  -20.2300 #+
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  10 1
            22    8  12 1
            23   13  16 1
            24   19  20 1
            25   15  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   22  28 2
            32   14  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
///
ENTRY       D07922                      Drug
NAME        Etafenone (INN)
FORMULA     C21H27NO2
EXACT_MASS  325.2042
MOL_WEIGHT  325.4446
REMARK      ATC code: C01DX07
            Chemical structure group: DG00235
EFFICACY    Antiarrhythmic, Vasodilator (coronary)
COMMENT     Propafenone derivative
DBLINKS     CAS: 90-54-0
            PubChem: 96024618
            LigandBox: D07922
            NIKKAJI: J4.322B
ATOM        24
            1   C8x C    29.0500  -20.0200
            2   C8x C    29.0500  -18.6200
            3   C8x C    27.8600  -17.9200
            4   C8y C    26.6000  -18.6200
            5   C8y C    26.6000  -20.0200
            6   C8x C    27.8600  -20.7900
            7   C5a C    25.4100  -20.7200
            8   C1b C    24.2200  -20.0200
            9   C1b C    22.9600  -20.7200
            10  C8y C    21.7700  -20.0200
            11  O5a O    25.4100  -22.1200
            12  C8x C    20.5800  -17.9200
            13  C8x C    19.3200  -18.6200
            14  C8x C    19.3200  -20.0200
            15  C8x C    20.5800  -20.7200
            16  O2a O    25.4100  -17.9200
            17  C1b C    25.4100  -16.5200
            18  C1b C    24.1500  -15.8200
            19  C8x C    21.7700  -18.6200
            20  N1c N    24.1500  -14.4200
            21  C1b C    22.9600  -13.7200
            22  C1b C    25.4100  -13.7200
            23  C1a C    21.7700  -14.4200
            24  C1a C    26.6000  -14.4200
BOND        25
            1     5   6 2
            2     6   1 1
            3    10  19 2
            4    19  12 1
            5    12  13 2
            6    13  14 1
            7    14  15 2
            8    15  10 1
            9     5   7 1
            10    4  16 1
            11   16  17 1
            12    7   8 1
            13   17  18 1
            14    1   2 2
            15    8   9 1
            16    2   3 1
            17    9  10 1
            18    3   4 2
            19    7  11 2
            20    4   5 1
            21   18  20 1
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   22  24 1
///
ENTRY       D07923                      Drug
NAME        Etamiphylline hydrochloride;
            Solufilina (TN)
FORMULA     C13H21N5O2. HCl
EXACT_MASS  315.1462
MOL_WEIGHT  315.7991
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
REMARK      ATC code: R03DA06
            Chemical structure group: DG01063
EFFICACY    Antiasthmatic
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 17140-68-0
            PubChem: 51092064
            LigandBox: D07923
            NIKKAJI: J321.098G
ATOM        21
            1   N4y N    28.7700  -17.9200
            2   C8y C    28.7700  -19.3900
            3   N4y N    27.5100  -20.0900
            4   C8y C    26.3200  -19.3900
            5   C8y C    26.3200  -17.9200
            6   C8y C    27.5100  -17.2200
            7   N5x N    24.9900  -19.8100
            8   C8x C    24.1500  -18.6200
            9   N4y N    24.9900  -17.5000
            10  O5x O    27.5100  -15.8200
            11  O5x O    29.8900  -20.0900
            12  C1a C    29.8900  -17.2200
            13  C1a C    27.5100  -21.4200
            14  C1b C    24.9900  -16.1000
            15  C1b C    23.7300  -15.4000
            16  N1c N    22.5400  -16.1000
            17  C1b C    21.3500  -15.4000
            18  C1b C    22.5400  -17.5000
            19  C1a C    21.3500  -18.2000
            20  C1a C    20.1600  -16.1000
            21  X   Cl   33.1800  -18.9000
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 2
            13    1  12 1
            14    3  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   18  19 1
            21   17  20 1
///
ENTRY       D07924                      Drug
NAME        Ethacridine (INN);
            Ophosept (TN)
FORMULA     C15H15N3O
EXACT_MASS  253.1215
MOL_WEIGHT  253.2991
REMARK      Chemical structure group: DG00186
            Product (DG00186): D01248<JP>
EFFICACY    Antiseptic, Disinfectant
COMMENT     Acridine derivative
DBLINKS     CAS: 442-16-0
            PubChem: 96024619
            LigandBox: D07924
            NIKKAJI: J2.045A
ATOM        19
            1   C8x C    26.6000  -19.3200
            2   C1b C    28.9800  -17.9200
            3   O2a O    27.7900  -17.2200
            4   C8y C    26.6000  -17.9200
            5   C8y C    24.1500  -19.3200
            6   C8x C    25.3400  -20.0200
            7   C8x C    25.3400  -17.2200
            8   C8y C    24.1500  -17.9200
            9   C8y C    21.7000  -19.3200
            10  N5x N    22.9600  -20.0200
            11  C8y C    22.9600  -17.2200
            12  C8y C    21.7000  -17.9200
            13  C8x C    19.3200  -17.9200
            14  C8y C    19.3200  -19.3200
            15  C8x C    20.5100  -20.0200
            16  C8x C    20.5100  -17.2200
            17  C1a C    30.2400  -17.2200
            18  N1a N    22.9600  -15.8200
            19  N1a N    18.0600  -20.0200
BOND        21
            1    11  12 2
            2    12   9 1
            3     3   4 1
            4     5   6 1
            5     6   1 2
            6     4   7 2
            7    13  14 1
            8    14  15 2
            9    15   9 1
            10   12  16 1
            11   16  13 2
            12    7   8 1
            13    2  17 1
            14    8   5 2
            15   11  18 1
            16    4   1 1
            17   14  19 1
            18    2   3 1
            19    9  10 2
            20   10   5 1
            21    8  11 1
///
ENTRY       D07925                      Drug
NAME        Ethambutol (INN);
            Servambutol (TN)
FORMULA     C10H24N2O2
EXACT_MASS  204.1838
MOL_WEIGHT  204.3098
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      Same as: C06984
            ATC code: J04AK02
            Chemical structure group: DG00643
            Product (DG00643): D00878<JP/US>
EFFICACY    Antibacterial (tuberculostatic), Arabinosyltransferase inhibitor
TARGET      arabinosyltransferase [KO:K11385 K11386 K11387]
INTERACTION  
DBLINKS     CAS: 74-55-5
            PubChem: 96024620
            ChEBI: 4877
            PDB-CCD: 95E
            LigandBox: D07925
            NIKKAJI: J5.261B
ATOM        14
            1   C1c C    21.1400  -17.5700
            2   N1b N    22.3300  -18.2700
            3   C1b C    19.8800  -18.2700
            4   C1b C    21.1400  -16.1700
            5   C1b C    23.5200  -17.5700
            6   C1a C    18.6900  -17.5700
            7   O1a O    22.3300  -15.4700
            8   C1b C    24.7800  -18.2700
            9   N1b N    25.9700  -17.5700
            10  C1c C    27.1600  -18.2700
            11  C1b C    28.4200  -17.5700
            12  C1b C    27.1600  -19.6700
            13  C1a C    29.6100  -18.2700
            14  O1a O    28.4200  -20.3700
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   12  14 1
///
ENTRY       D07926                      Drug
NAME        Ethaverine (INN);
            Ethquinol (TN)
FORMULA     C24H29NO4
EXACT_MASS  395.2097
MOL_WEIGHT  395.4914
REMARK      Chemical structure group: DG01238
EFFICACY    Antispasmodic
COMMENT     Papaverine derivative
DBLINKS     CAS: 486-47-5
            PubChem: 96024621
            LigandBox: D07926
            NIKKAJI: J6.010K
ATOM        29
            1   C8y C    22.6800  -15.8900
            2   C8y C    22.6800  -14.4900
            3   C8x C    23.8700  -13.7900
            4   C8y C    25.0600  -14.4900
            5   C8y C    25.0600  -15.8900
            6   C8x C    23.8700  -16.5900
            7   C8x C    26.3200  -13.7900
            8   C8x C    27.5100  -14.4900
            9   N5x N    27.5100  -15.8900
            10  C8y C    26.3200  -16.5900
            11  C1b C    26.3200  -17.9900
            12  C8y C    27.5100  -18.6900
            13  C8x C    28.7000  -17.9900
            14  C8y C    29.9600  -18.6900
            15  C8y C    29.9600  -20.1600
            16  C8x C    28.7700  -20.7900
            17  C8x C    27.5100  -20.0900
            18  O2a O    21.4200  -16.5900
            19  O2a O    21.4200  -13.7900
            20  O2a O    31.1500  -20.8600
            21  C1b C    32.4100  -20.1600
            22  C1a C    33.6000  -20.7900
            23  C1b C    20.2300  -15.8900
            24  C1a C    19.0400  -16.5900
            25  C1b C    20.2300  -14.4900
            26  C1a C    19.0400  -13.7900
            27  O2a O    31.1666  -17.9800
            28  C1b C    32.3763  -18.6653
            29  C1a C    33.5966  -17.9470
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    1  18 1
            21    2  19 1
            22   15  20 1
            23   20  21 1
            24   21  22 1
            25   18  23 1
            26   23  24 1
            27   19  25 1
            28   25  26 1
            29   14  27 1
            30   27  28 1
            31   28  29 1
///
ENTRY       D07927                      Drug
NAME        Ethaverine hydrochloride;
            Ethaquin (TN)
FORMULA     C24H29NO4. HCl
EXACT_MASS  431.1863
MOL_WEIGHT  431.9523
REMARK      Chemical structure group: DG01238
EFFICACY    Antispasmodic
COMMENT     Papaverine derivative
DBLINKS     CAS: 985-13-7
            PubChem: 96024622
            LigandBox: D07927
            NIKKAJI: J300.653K
ATOM        30
            1   X   Cl   32.6481  -16.2815
            2   C8y C    22.6800  -16.9400
            3   C8y C    22.6800  -15.5400
            4   C8x C    23.8700  -14.8400
            5   C8y C    25.0600  -15.5400
            6   C8y C    25.0600  -16.9400
            7   C8x C    23.8700  -17.6400
            8   C8x C    26.3200  -14.8400
            9   C8x C    27.5100  -15.5400
            10  N5x N    27.5100  -16.9400
            11  C8y C    26.3200  -17.6400
            12  C1b C    26.3200  -19.0400
            13  C8y C    27.5100  -19.7400
            14  C8x C    28.7000  -19.0400
            15  C8y C    29.9600  -19.7400
            16  C8y C    29.9600  -21.2100
            17  C8x C    28.7700  -21.8400
            18  C8x C    27.5100  -21.1400
            19  O2a O    21.4200  -17.6400
            20  O2a O    21.4200  -14.8400
            21  O2a O    31.1500  -21.9100
            22  C1b C    32.4100  -21.2100
            23  C1a C    33.6000  -21.8400
            24  C1b C    20.2300  -16.9400
            25  C1a C    19.0400  -17.6400
            26  C1b C    20.2300  -15.5400
            27  C1a C    19.0400  -14.8400
            28  O2a O    31.1500  -19.0400
            29  C1b C    32.3400  -19.7400
            30  C1a C    33.6000  -18.9700
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20    2  19 1
            21    3  20 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   19  24 1
            26   24  25 1
            27   20  26 1
            28   26  27 1
            29   15  28 1
            30   28  29 1
            31   29  30 1
///
ENTRY       D07928                      Drug
NAME        Ethinylestradiol propanesulfonate;
            Turisteron (TN)
FORMULA     C23H30O4S
EXACT_MASS  402.1865
MOL_WEIGHT  402.5469
CLASS       Hormonal agent
             DG01986  Estrogen
             DG01584  Estrogen receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      ATC code: G03CA01 L02AA03
            Chemical structure group: DG00461
            Product (DG00461): D00554<JP>
EFFICACY    Antineoplastic, Menstruation disorder agent, Estrogen receptor agonist
COMMENT     Estrogen
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 28913-23-7
            PubChem: 96024623
            LigandBox: D07928
            NIKKAJI: J37.278A J435.520B
ATOM        28
            1   C1y C    22.3617  -16.2828
            2   C1z C    22.3617  -14.9548
            3   C1y C    21.2435  -16.9818
            4   C1x C    24.6684  -16.2828
            5   C1z C    23.4801  -14.3257
            6   C1x C    21.1735  -14.3257
            7   C1a C    22.3618  -13.6268
            8   C1y C    20.0552  -16.3527
            9   C1x C    21.2434  -18.3098
            10  C1x C    24.6685  -14.9548
            11  C3b C    24.5286  -13.6268
            12  C1x C    20.0552  -15.0247
            13  C8y C    18.9368  -17.0517
            14  C1x C    20.0552  -19.0088
            15  C3a C    25.5770  -12.9976
            16  C8y C    18.9368  -18.3797
            17  C8x C    17.7486  -16.3527
            18  C8x C    17.8185  -19.0787
            19  C8x C    16.6304  -17.0517
            20  C8y C    16.6302  -18.4496
            21  O2a O    15.4420  -19.1485
            22  O1a O    23.4801  -12.6482
            23  S4a S    14.2258  -18.4595
            24  C1c C    13.0151  -17.7605
            25  O3c O    13.5432  -19.6534
            26  O3c O    14.9306  -17.2264
            27  C1a C    11.7943  -18.4655
            28  C1a C    13.0151  -16.3528
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 3
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    5  10 1
            22    8  12 1
            23   14  16 1
            24   19  20 1
            25    5  22 1 #Up
            26   21  23 1
            27   23  24 1
            28   23  25 2
            29   23  26 2
            30   24  27 1
            31   24  28 1
///
ENTRY       D07929                      Drug
NAME        Ethylmorphine (BAN)
FORMULA     C19H23NO3
EXACT_MASS  313.1678
MOL_WEIGHT  313.3908
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07537
            ATC code: R05DA01 S01XA06
            Chemical structure group: DG01074
EFFICACY    Analgesic (narcotic), Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 76-58-4
            PubChem: 96024624
            ChEBI: 4902
            LigandBox: D07929
            NIKKAJI: J4.179C
ATOM        23
            1   C1z C    24.0800  -18.6200
            2   C8y C    24.0800  -17.2900
            3   C1y C    25.2000  -19.3200
            4   C1y C    22.9600  -19.2500
            5   C1x C    25.2000  -17.9900
            6   C8y C    22.9600  -16.6600
            7   C8y C    25.2000  -16.6600
            8   C1y C    26.3200  -18.6200
            9   C2x C    25.2000  -20.5800
            10  O2x O    21.6300  -17.9200
            11  C1y C    22.9600  -20.5800
            12  C1x C    27.4400  -17.9900
            13  C8y C    22.9600  -15.3300
            14  C1x C    26.3200  -17.3600
            15  C8x C    25.2000  -15.3300
            16  N1y N    27.4400  -19.3200
            17  C2x C    24.0800  -21.2800
            18  O1a O    21.8400  -21.2800
            19  C8x C    24.1500  -14.7000
            20  O2a O    21.8400  -14.7000
            21  C1b C    20.6500  -15.3300
            22  C1a C    28.8400  -19.3200
            23  C1a C    19.4600  -14.6300
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
            27   21  23 1
///
ENTRY       D07930                      Drug
NAME        Etifoxine hydrochloride;
            Stresam (TN)
FORMULA     C17H17ClN2O. HCl
EXACT_MASS  336.0796
MOL_WEIGHT  337.2436
REMARK      ATC code: N05BX03
            Chemical structure group: DG00914
EFFICACY    Antianxiety, Tranquilizer
INTERACTION  
DBLINKS     CAS: 56776-32-0
            PubChem: 96024625
            LigandBox: D07930
            NIKKAJI: J269.121C
ATOM        22
            1   C8x C    20.5800  -15.4000
            2   C8y C    20.5800  -16.8000
            3   C8x C    21.7700  -17.5000
            4   C8y C    22.9600  -16.8000
            5   C8y C    22.9600  -15.4000
            6   C8x C    21.7700  -14.7000
            7   C1z C    24.2200  -17.5000
            8   O2x O    25.4100  -16.8000
            9   C2y C    25.4100  -15.4000
            10  N2x N    24.2200  -14.7000
            11  C1a C    24.9200  -18.6900
            12  C8y C    23.5200  -18.6900
            13  C8x C    22.1200  -18.6900
            14  C8x C    21.4200  -19.8800
            15  C8x C    22.1200  -21.1400
            16  C8x C    23.5200  -21.1400
            17  C8x C    24.2200  -19.8800
            18  X   Cl   19.3200  -17.5000
            19  N1b N    26.6000  -14.7000
            20  C1b C    27.7900  -15.3300
            21  C1a C    28.9800  -14.7000
            22  X   Cl   30.3800  -19.6700
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    2  18 1
            21    9  19 1
            22   19  20 1
            23   20  21 1
///
ENTRY       D07931                      Drug
NAME        Etilefrine (INN);
            Corcanfol (TN)
FORMULA     C10H15NO2
EXACT_MASS  181.1103
MOL_WEIGHT  181.2316
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
REMARK      ATC code: C01CA01
            Chemical structure group: DG00210
            Product (DG00210): D01573<JP>
EFFICACY    Antihypotensive, Cardiotonic, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 709-55-7
            PubChem: 96024626
            LigandBox: D07931
            NIKKAJI: J6.942F
ATOM        13
            1   C8y C    20.5800  -17.9200
            2   C8x C    20.5800  -19.3200
            3   C8x C    21.7700  -20.0200
            4   C8x C    22.9600  -19.3200
            5   C8y C    22.9600  -17.9200
            6   C8x C    21.7700  -17.2200
            7   C1c C    24.1500  -17.2200
            8   C1b C    25.4100  -17.9200
            9   N1b N    26.6000  -17.2200
            10  C1b C    27.7900  -17.9200
            11  C1a C    29.0500  -17.2200
            12  O1a O    24.1500  -15.8200
            13  O1a O    19.3200  -17.2200
BOND        13
            1     5   7 1
            2     7   8 1
            3     1   2 2
            4     8   9 1
            5     2   3 1
            6     9  10 1
            7     3   4 2
            8    10  11 1
            9     4   5 1
            10    7  12 1
            11    5   6 2
            12    1  13 1
            13    6   1 1
///
ENTRY       D07932                      Drug
NAME        Etiproston (INN);
            Prostavet [veterinary] (TN)
FORMULA     C24H32O7
EXACT_MASS  432.2148
MOL_WEIGHT  432.5067
EFFICACY    Luteolytic (veterinary)
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
DBLINKS     CAS: 59619-81-7
            PubChem: 96024627
            LigandBox: D07932
            NIKKAJI: J33.085J
ATOM        31
            1   C1y C    14.8258  -15.9482
            2   C1y C    14.8258  -14.5491
            3   C1y C    13.4966  -14.1293
            4   C1x C    12.6571  -15.2486
            5   C1y C    13.4966  -16.4379
            6   C1b C    15.9451  -13.7096
            7   O1a O    13.0069  -17.6971
            8   O1a O    13.0069  -12.8002
            9   C8y C    22.1012  -17.3473
            10  C8x C    22.1012  -18.8164
            11  C8x C    23.2905  -19.5160
            12  C8x C    24.4797  -18.8164
            13  C8x C    24.4797  -17.3473
            14  C8x C    23.2905  -16.6478
            15  O2a O    20.8420  -16.6478
            16  C1b C    19.6527  -15.9482
            17  C1z C    18.3935  -16.7177
            18  C2b C    17.2043  -16.0182
            19  O2x O    17.2742  -17.4872
            20  C1x C    17.6940  -18.8164
            21  C1x C    19.0931  -18.8164
            22  O2x O    19.5128  -17.4872
            23  C2b C    16.0150  -16.6478
            24  C2b C    17.2742  -14.2693
            25  C2b C    18.6734  -14.2693
            26  C1b C    19.8626  -13.5697
            27  C1b C    21.0519  -14.2693
            28  C1b C    22.2411  -13.5697
            29  C6a C    23.4304  -14.2693
            30  O6a O    24.6196  -13.5697
            31  O6a O    23.4304  -15.6684
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     5   7 1 #Down
            8     3   8 1 #Down
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    9  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   18  23 2
            25    1  23 1 #Up
            26    6  24 1
            27   24  25 2
            28   26  27 1
            29   26  25 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
///
ENTRY       D07933                      Drug
NAME        Etofylline (INN);
            Oxyphyllin (TN)
FORMULA     C9H12N4O3
EXACT_MASS  224.0909
MOL_WEIGHT  224.2166
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01610  Xanthine-type cardiotonics
            Respiratory system agent
             DG01616  Xanthine derivative
              DG01610  Xanthine-type cardiotonics
EFFICACY    Vasodilator
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 519-37-9
            PubChem: 96024628
            LigandBox: D07933
            NIKKAJI: J6.593E
ATOM        16
            1   C8y C    29.9600  -20.3000
            2   N4y N    29.9600  -18.9000
            3   C8y C    28.7700  -18.2000
            4   C8y C    27.5100  -18.9000
            5   C8y C    27.5100  -20.3000
            6   N4y N    28.7700  -21.0000
            7   N4y N    26.1800  -18.4800
            8   C8x C    25.3400  -19.6000
            9   N5x N    26.1800  -20.7200
            10  O5x O    31.1500  -21.0000
            11  O5x O    28.7700  -16.8000
            12  C1a C    28.7700  -22.4000
            13  C1a C    31.1500  -18.2000
            14  C1b C    25.6900  -17.1500
            15  C1b C    24.2900  -17.1500
            16  O1a O    23.6600  -15.8900
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 2
            12    3  11 2
            13    6  12 1
            14    2  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
///
ENTRY       D07934                      Drug
NAME        Edetate calcium disodium;
            Calcium disodium versenate (TN)
FORMULA     C10H12CaN2O8. 2Na
EXACT_MASS  374.0015
MOL_WEIGHT  374.2684
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Antidote, Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 62-33-9
            PubChem: 96024629
            NIKKAJI: J1.405.465K J2.073.535J
ATOM        23
            1   C1x C    15.4000  -15.1200
            2   C1x C    16.9849  -15.1200
            3   C1x C    13.7900  -17.2200
            4   C7x C    13.7900  -18.6200
            5   O7x O    15.0024  -19.3200
            6   Z   Ca   16.0749  -18.1300
            7   N1y N    15.0024  -16.5200
            8   O7x O    17.4273  -19.3200
            9   C7x C    18.6397  -18.6200
            10  C1x C    18.6397  -17.2200
            11  N1y N    17.4273  -16.5200
            12  O6a O    12.5776  -19.3200
            13  O6a O    19.8373  -19.3115
            14  C1b C    18.4172  -15.5301
            15  C1b C    14.0125  -15.5301
            16  C6a C    19.8172  -15.5301
            17  O6a O    20.5198  -16.7467
            18  O6a O    20.5111  -14.3282 #-
            19  C6a C    12.6125  -15.5301
            20  O6a O    11.9137  -14.3198 #-
            21  O6a O    11.9051  -16.7554
            22  Z   Na   23.1000  -14.5600 #+
            23  Z   Na    8.1200  -14.4200 #+
BOND        21
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     3   7 1
            6     6   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    1   7 1
            11    2  11 1
            12    4  12 2
            13    9  13 2
            14   11  14 1
            15    7  15 1
            16   14  16 1
            17   16  17 2
            18   16  18 1
            19   15  19 1
            20   19  20 1
            21   19  21 2
///
ENTRY       D07935                      Drug
NAME        Dicobalt edetate (INN);
            Dicobalt edetate (TN)
FORMULA     C10H12CoN2O8. Co
EXACT_MASS  405.9258
MOL_WEIGHT  406.0773
CLASS       Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: V03AB03
            Chemical structure group: DG01152
            Product (DG01152): D03943<JP/US>
EFFICACY    Antidote, Chelating agent (metal)
INTERACTION  
DBLINKS     CAS: 36499-65-7
            PubChem: 96024630
ATOM        22
            1   C1b C    22.1409  -16.3243
            2   C1b C    23.6823  -16.3243
            3   C1b C    20.5996  -18.3560
            4   C7a C    20.5996  -19.6872
            5   O7a O    21.7906  -20.3878
            6   Z   Co   22.8415  -19.1968
            7   N1c N    21.7906  -17.6554
            8   O7a O    24.1727  -20.3878
            9   C7a C    25.2937  -19.6872
            10  C1b C    25.2937  -18.3560
            11  N1c N    24.1727  -17.6554
            12  O6a O    19.4085  -20.3878
            13  O6a O    26.4847  -20.3878
            14  C1b C    25.0835  -16.6746
            15  C1b C    20.8098  -16.6746
            16  C6a C    26.4847  -16.6746
            17  O6a O    27.1153  -17.8656
            18  O6a O    27.1153  -15.5536 #-
            19  C6a C    19.4786  -16.6746
            20  O6a O    18.7780  -15.4835 #-
            21  O6a O    18.7780  -17.8656
            22  Z   Co   29.6375  -15.7638 #2+
BOND        21
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     3   7 1
            6     6   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    1   7 1
            11    2  11 1
            12    4  12 2
            13    9  13 2
            14   11  14 1
            15    7  15 1
            16   14  16 1
            17   16  17 2
            18   16  18 1
            19   15  19 1
            20   19  20 1
            21   19  21 2
///
ENTRY       D07936                      Drug
NAME        Eledoisin (INN)
FORMULA     C54H85N13O15S
EXACT_MASS  1187.6009
MOL_WEIGHT  1188.3958
SOURCE      Eledone aldrovandi [TAX:6642]
REMARK      Same as: C20029
EFFICACY    Stimulant (lachrymal secretion), Vasodilator
DBLINKS     CAS: 69-25-0
            PubChem: 96024631
            LigandBox: D07936
            NIKKAJI: J4.865H
ATOM        83
            1   C5x C    26.3200  -26.3200
            2   C1x C    26.7400  -27.6500
            3   C1x C    28.1400  -27.6500
            4   C1y C    28.4900  -26.3200
            5   N1x N    27.4400  -25.5500
            6   C5a C    29.6800  -25.6900
            7   N1y N    30.9400  -26.3200
            8   C1x C    31.3600  -27.6500
            9   C1x C    32.6900  -27.6500
            10  C1x C    33.1100  -26.3200
            11  C1y C    32.0600  -25.5500
            12  O5x O    24.9900  -25.9000
            13  O5a O    29.6800  -24.4300
            14  C5a C    32.0600  -24.1500
            15  N1b N    33.2500  -23.4500
            16  O5a O    30.8700  -23.4500
            17  C1c C    34.3700  -24.1500
            18  C5a C    35.5600  -23.4500
            19  N1b N    36.7500  -24.1500
            20  C1b C    34.3700  -25.5500
            21  O1a O    35.5600  -26.1800
            22  O5a O    35.5600  -22.0500
            23  C1c C    37.9400  -23.4500
            24  C1b C    39.0600  -24.1500
            25  C1b C    40.2500  -23.4500
            26  C5a C    37.9400  -20.8600
            27  C1b C    41.4400  -24.1500
            28  C1b C    42.5600  -23.4500
            29  N1a N    43.7500  -24.1500
            30  N1b N    39.2700  -19.8100
            31  C1c C    39.2700  -18.4100
            32  C1b C    40.4600  -17.7800
            33  C6a C    41.6500  -18.4100
            34  O6a O    42.7700  -17.7800
            35  O6a O    41.6500  -19.8100
            36  C5a C    38.0800  -17.7100
            37  N1b N    36.8900  -18.4100
            38  C1c C    35.7000  -17.7800
            39  C5a C    34.5800  -18.4100
            40  N1b N    33.3900  -17.7800
            41  O5a O    38.0800  -16.3800
            42  C1a C    35.7000  -16.3800
            43  O5a O    34.5800  -19.8100
            44  C1c C    32.2000  -18.4100
            45  C5a C    31.0100  -17.7800
            46  C1b C    32.2000  -19.8100
            47  O5a O    36.5400  -20.1600
            48  C8y C    31.0100  -20.5100
            49  C8x C    29.8900  -19.8100
            50  C8x C    28.7000  -20.5100
            51  C8x C    28.7000  -21.9100
            52  C8x C    29.8200  -22.5400
            53  C8x C    31.0100  -21.8400
            54  N1b N    29.8900  -18.4100
            55  O5a O    31.0100  -16.3800
            56  C1c C    28.7000  -17.7800
            57  C1c C    27.5100  -18.4100
            58  C1b C    26.3900  -17.7800
            59  C1a C    27.5100  -19.8100
            60  C5a C    28.7000  -16.3800
            61  N1b N    27.5100  -15.6800
            62  O5a O    29.8900  -15.6800
            63  C1b C    26.3900  -16.3800
            64  C5a C    25.2000  -15.6800
            65  N1b N    24.0100  -16.3800
            66  C1c C    22.8200  -15.6800
            67  C1b C    21.6300  -16.3800
            68  O5a O    25.2000  -14.2800
            69  C5a C    22.8200  -13.1600
            70  O5a O    24.0100  -12.4600
            71  N1b N    21.6300  -12.4600
            72  C1c C    20.4400  -13.1600
            73  C1b C    19.2500  -12.4600
            74  C1b C    18.1300  -13.0900
            75  S2a S    16.9400  -12.4600
            76  C1a C    15.7500  -13.0900
            77  C5a C    20.4400  -14.4900
            78  N1a N    19.2500  -15.1900
            79  O5a O    21.6300  -15.1900
            80  C1c C    21.6300  -17.7100
            81  C1a C    20.3700  -18.4100
            82  C1a C    22.7500  -18.4100
            83  C1a C    25.2000  -18.4100
BOND        85
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    1  12 2
            14    6  13 2
            15   11  14 1 #Down
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1 #Down
            22   20  21 1
            23   18  22 2
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   23  26 1 #Down
            28   25  27 1
            29   27  28 1
            30   28  29 1
            31   26  30 1
            32   31  30 1 #Down
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 2
            37   31  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   36  41 2
            43   38  42 1 #Down
            44   39  43 2
            45   40  44 1
            46   44  45 1
            47   44  46 1 #Up
            48   26  47 2
            49   46  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 2
            55   48  53 1
            56   45  54 1
            57   45  55 2
            58   54  56 1
            59   56  57 1
            60   57  58 1
            61   57  59 1 #Up
            62   56  60 1 #Up
            63   60  61 1
            64   60  62 2
            65   61  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   64  68 2
            71   66  69 1 #Up
            72   69  70 2
            73   69  71 1
            74   71  72 1
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   75  76 1
            79   72  77 1 #Down
            80   77  78 1
            81   77  79 2
            82   67  80 1
            83   80  81 1
            84   80  82 1
            85   58  83 1
///
ENTRY       D07937                      Drug
NAME        Etorphine (INN)
FORMULA     C25H33NO4
EXACT_MASS  411.241
MOL_WEIGHT  411.5338
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
REMARK      Same as: C11793
EFFICACY    Analgesic, Anesthetic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 14521-96-1
            PubChem: 96024632
            ChEBI: 4912
            LigandBox: D07937
ATOM        30
            1   C1z C    18.0549  -15.8162
            2   C1z C    19.2447  -16.5161
            3   C1y C    16.8652  -16.5161
            4   C8y C    18.0549  -14.4865
            5   C1x C    19.2447  -15.1164
            6   C1y C    20.4344  -15.8862
            7   C1x C    19.2447  -17.9158
            8   C2x C    18.6848  -17.5658
            9   C1z C    16.8652  -17.8458
            10  O2x O    16.1653  -14.9764
            11  C8y C    16.8652  -13.7866
            12  C8y C    19.2447  -13.7866
            13  C1x C    21.6241  -15.1163
            14  N1y N    21.6241  -16.5161
            15  C1x C    20.4344  -14.4865
            16  C1y C    18.0549  -18.5456
            17  C2x C    17.4950  -16.8660
            18  O2a O    15.4655  -17.8458
            19  C8y C    16.8651  -12.3869
            20  C8x C    19.2447  -12.3869
            21  C1a C    22.8139  -15.8862
            22  C1d C    18.0549  -19.9453
            23  C1a C    14.3457  -18.8256
            24  C8x C    18.1249  -11.6871
            25  O1a O    15.6754  -11.6871
            26  C1b C    19.1747  -20.6452
            27  C1a C    16.7952  -20.5752
            28  O1a O    16.7952  -19.2455
            29  C1b C    20.3644  -19.9453
            30  C1a C    21.5542  -20.6452
BOND        35
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     2   8 1 #Down
            7     3   9 1
            8     3  10 1 #Down
            9     4  11 1
            10    4  12 2
            11    5  13 1
            12    6  14 1 #Up
            13    6  15 1
            14    7  16 1
            15    8  17 2
            16    9  18 1
            17   11  19 2
            18   12  20 1
            19   14  21 1
            20   16  22 1
            21   18  23 1
            22   19  24 1
            23   19  25 1
            24   22  26 1
            25   22  27 1 #Up
            26   22  28 1 #Down
            27   26  29 1
            28    9  16 1
            29    9  17 1 #Down
            30   10  11 1
            31   12  15 1
            32   14  13 1 #Up
            33   20  24 2
            34   29  30 1
            35    1   2 1
///
ENTRY       D07938                      Drug
NAME        Bupropion hydrobromide (USAN);
            Aplenzin (TN)
FORMULA     C13H18ClNO. HBr
EXACT_MASS  319.0339
MOL_WEIGHT  320.6531
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      ATC code: N06AX12
            Chemical structure group: DG00957
            Product (DG00957): D00817<US> D07938<US>
            Product (mixture): D10751<US>
EFFICACY    Antidepressant, Noradrenalin and dopamine reuptake inhibitor
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 905818-69-1
            PubChem: 96024633
            LigandBox: D07938
ATOM        17
            1   C8y C    16.3800  -16.1700
            2   C8x C    16.3800  -17.5700
            3   C8x C    15.1200  -18.2700
            4   C8x C    13.9300  -17.5700
            5   C8y C    13.9300  -16.1700
            6   C8x C    15.1200  -15.4700
            7   X   Cl   12.6700  -15.4700
            8   C5a C    17.5700  -15.4700
            9   C1c C    18.7600  -16.1700
            10  O5a O    17.5700  -14.0700
            11  N1b N    19.9500  -15.4700
            12  C1a C    18.7600  -17.5700
            13  C1d C    21.1400  -16.1700
            14  C1a C    22.3300  -15.4700
            15  C1a C    21.1400  -17.5700
            16  C1a C    22.4000  -16.8000
            17  X   Br   25.9700  -16.8700
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    9  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
///
ENTRY       D07939                      Drug
NAME        Etynodiol (INN);
            Ethynodiol
FORMULA     C20H28O2
EXACT_MASS  300.2089
MOL_WEIGHT  300.4351
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DC06
            Chemical structure group: DG00470
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin, estrene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3A1 (ESR1) [HSA:2099] [KO:K08550]
INTERACTION  
DBLINKS     CAS: 1231-93-2
            PubChem: 96024634
            ChEBI: 50785
            LigandBox: D07939
            NIKKAJI: J7.467E
ATOM        22
            1   C1x C    21.1974  -20.0060
            2   C1y C    21.1974  -21.3726
            3   C2x C    22.3809  -22.0559
            4   C2y C    23.5644  -21.3726
            5   C1y C    23.5644  -20.0060
            6   C1x C    22.3809  -19.3227
            7   C1x C    24.7478  -22.0559
            8   C1x C    25.9312  -21.3726
            9   C1y C    25.9312  -20.0060
            10  C1y C    24.7478  -19.3227
            11  C1y C    27.1148  -19.3227
            12  C1z C    27.1148  -17.9562
            13  C1x C    25.9312  -17.2729
            14  C1x C    24.7478  -17.9562
            15  C1x C    29.4817  -19.3227
            16  C1x C    29.4817  -17.9562
            17  C1z C    28.2983  -17.2729
            18  O1a O    28.2983  -15.9064
            19  C1a C    27.1148  -16.5896
            20  O1a O    20.0140  -22.0559
            21  C3b C    29.4817  -16.5896
            22  C3a C    30.6651  -15.9064
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
///
ENTRY       D07940                      Drug
NAME        Fadrozole (INN)
FORMULA     C14H13N3
EXACT_MASS  223.1109
MOL_WEIGHT  223.2731
CLASS       Antineoplastic
             DG01596  Aromatase inhibitor
REMARK      Chemical structure group: DG01292
EFFICACY    Antineoplastic, Estrogen biosynthesis inhibitor
COMMENT     Aromatase inhibitor
TARGET      CYP19A1 (ARO) [HSA:1588] [KO:K07434]
DBLINKS     CAS: 102676-47-1
            PubChem: 96024635
            LigandBox: D07940
ATOM        17
            1   C8y C    24.0100  -19.0400
            2   C8x C    23.3100  -17.8500
            3   C8x C    21.9100  -17.8500
            4   C8y C    21.2100  -19.0400
            5   C8x C    21.9100  -20.2300
            6   C8x C    23.3100  -20.2300
            7   N4y N    26.1100  -17.8500
            8   C1y C    25.4100  -19.0400
            9   C1x C    26.1100  -20.2300
            10  C1x C    27.5100  -20.2300
            11  C1x C    28.1400  -19.0400
            12  C8y C    27.5100  -17.8500
            13  C8x C    27.9300  -16.4500
            14  N5x N    26.8100  -15.6800
            15  C8x C    25.6900  -16.4500
            16  C3b C    19.8100  -19.0400
            17  N3a N    18.4100  -19.0400
BOND        19
            1     3   4 1
            2     4   5 2
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 1
            8    12   7 1
            9     5   6 1
            10    6   1 2
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   7 1
            15    8   1 1
            16    4  16 1
            17    1   2 1
            18   16  17 3
            19    2   3 2
///
ENTRY       D07941                      Drug
NAME        Fasudil (INN)
FORMULA     C14H17N3O2S
EXACT_MASS  291.1041
MOL_WEIGHT  291.3687
REMARK      ATC code: C04AX32
            Chemical structure group: DG00293
            Product (DG00293): D03115<JP>
EFFICACY    Vasodilator, Rho-associated kinase inhibitor
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     CAS: 103745-39-7
            PubChem: 96024636
            ChEBI: 43871
            PDB-CCD: M77
            LigandBox: D07941
            NIKKAJI: J227.600C
ATOM        20
            1   C1x C    21.7000  -16.6600
            2   C1x C    20.8600  -15.5400
            3   C1x C    21.1400  -14.1400
            4   N1x N    22.4700  -13.5800
            5   N1y N    23.1000  -16.6600
            6   C1x C    23.6600  -14.2100
            7   C1x C    24.0100  -15.5400
            8   S4a S    23.1000  -18.0600
            9   C8y C    23.1000  -19.4600
            10  O3c O    24.5000  -18.0600
            11  O3c O    21.7000  -18.0600
            12  C8x C    21.9100  -20.1600
            13  C8x C    21.9100  -21.5600
            14  C8x C    23.1000  -22.2600
            15  C8y C    24.2900  -21.5600
            16  C8y C    24.2900  -20.1600
            17  C8x C    25.5500  -22.2600
            18  N5x N    26.7400  -21.5600
            19  C8x C    26.7400  -20.1600
            20  C8x C    25.5500  -19.4600
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    9  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
///
ENTRY       D07942                      Drug
NAME        Febuprol (INN);
            Valbil (TN)
FORMULA     C13H20O3
EXACT_MASS  224.1412
MOL_WEIGHT  224.2961
EFFICACY    Choleretic
DBLINKS     CAS: 3102-00-9
            PubChem: 96024637
            LigandBox: D07942
            NIKKAJI: J7.681C
ATOM        16
            1   C8x C    13.7900  -18.4100
            2   C8x C    13.7900  -19.8100
            3   C8x C    15.0024  -20.5100
            4   C8x C    16.2149  -19.8100
            5   C8y C    16.2149  -18.4100
            6   C8x C    15.0024  -17.7100
            7   O2a O    17.4524  -17.7100
            8   C1b C    18.6649  -18.4100
            9   C1c C    19.8773  -17.7100
            10  C1b C    21.0897  -18.4100
            11  O2a O    22.3022  -17.7100
            12  C1b C    23.5146  -18.4100
            13  C1b C    24.7270  -17.7100
            14  C1b C    25.9395  -18.4100
            15  C1a C    27.1519  -17.7100
            16  O1a O    19.8773  -16.3100
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 1
///
ENTRY       D07943                      Drug
NAME        Fendiline hydrochloride;
            Sensit (TN)
FORMULA     C23H25N. HCl
EXACT_MASS  351.1754
MOL_WEIGHT  351.9122
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
REMARK      ATC code: C08EA01
            Chemical structure group: DG00332
EFFICACY    Vasodilator, Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 13636-18-5
            PubChem: 96024638
            LigandBox: D07943
            NIKKAJI: J280.744K
ATOM        25
            1   C8x C    18.7600  -18.9700
            2   C8x C    18.7600  -20.3700
            3   C8x C    19.9500  -21.0700
            4   C8x C    21.2100  -20.3700
            5   C8y C    21.2100  -18.9700
            6   C8x C    19.9500  -18.2700
            7   C1c C    22.4000  -18.2700
            8   C8y C    23.6600  -18.9700
            9   C8x C    23.6600  -20.3700
            10  C8x C    24.8500  -21.0700
            11  C8x C    26.0400  -20.3700
            12  C8x C    26.0400  -18.9700
            13  C8x C    24.8500  -18.2700
            14  C1b C    22.4000  -16.8700
            15  C1b C    23.6600  -16.1700
            16  N1b N    24.8500  -16.8700
            17  C1c C    26.0400  -16.1700
            18  C8y C    27.2300  -16.8700
            19  C1a C    26.0400  -14.7700
            20  C8x C    27.2300  -18.2700
            21  C8x C    28.4200  -18.9700
            22  C8x C    29.6100  -18.2700
            23  C8x C    29.6100  -16.8700
            24  C8x C    28.4200  -16.1700
            25  X   Cl   33.6000  -19.1100
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
///
ENTRY       D07944                      Drug
NAME        Fenetylline (INN);
            Fenethylline;
            Fitton (TN)
FORMULA     C18H23N5O2
EXACT_MASS  341.1852
MOL_WEIGHT  341.4075
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01612  Xanthine-type central nervous system stimulant
REMARK      ATC code: N06BA10
            Chemical structure group: DG00971
EFFICACY    Stimulant (central)
INTERACTION  
DBLINKS     CAS: 3736-08-1
            PubChem: 96024639
            LigandBox: D07944
            NIKKAJI: J8.234A
ATOM        25
            1   C8y C    21.5600  -16.7300
            2   C8y C    21.5600  -18.2000
            3   C8y C    22.7500  -15.9600
            4   N4y N    20.3000  -16.3100
            5   N4y N    22.7500  -18.9000
            6   N5x N    20.3000  -18.6200
            7   N4y N    24.0100  -16.8000
            8   O5x O    22.7500  -14.6300
            9   C8x C    19.4600  -17.5000
            10  C8y C    24.0100  -18.1300
            11  C1a C    22.7500  -20.3000
            12  C1a C    25.3400  -16.0300
            13  O5x O    25.3400  -18.8300
            14  C1b C    20.3000  -14.8400
            15  C1b C    19.0400  -14.1400
            16  N1b N    17.8500  -14.8400
            17  C1c C    16.6600  -14.1400
            18  C1b C    15.4700  -14.8400
            19  C8y C    14.2800  -14.1400
            20  C1a C    16.6600  -12.7400
            21  C8x C    13.0900  -14.8400
            22  C8x C    11.9000  -14.1400
            23  C8x C    11.9000  -12.7400
            24  C8x C    13.0900  -12.0400
            25  C8x C    14.2800  -12.7400
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
///
ENTRY       D07945                      Drug
NAME        Fenfluramine (INN);
            Ponderax (TN)
FORMULA     C12H16F3N
EXACT_MASS  231.1235
MOL_WEIGHT  231.2574
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Same as: C06996
            ATC code: A08AA02 N03AX26
            Chemical structure group: DG00103
            Product (DG00103): D07945<US>
EFFICACY    Appetite suppressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565]; CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 458-24-2
            PubChem: 96024640
            ChEBI: 5000
            LigandBox: D07945
            NIKKAJI: J5.760F
ATOM        16
            1   C8y C    18.1300  -16.0300
            2   C8x C    16.8700  -15.3300
            3   C8x C    18.1300  -17.4300
            4   C1b C    19.3200  -15.3300
            5   C8y C    15.6100  -16.0300
            6   C8x C    16.8700  -18.1300
            7   C1c C    20.5800  -16.0300
            8   C8x C    15.6100  -17.4300
            9   C1d C    14.4200  -15.3300
            10  N1b N    21.7700  -15.3300
            11  C1a C    20.5800  -17.4300
            12  X   F    13.0900  -14.5600
            13  X   F    13.7900  -16.3800
            14  X   F    15.1900  -14.2100
            15  C1b C    23.0300  -16.0300
            16  C1a C    24.2200  -15.3300
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16    6   8 1
///
ENTRY       D07946                      Drug
NAME        Fenoldopam (INN);
            Carlacor (TN)
FORMULA     C16H16ClNO3
EXACT_MASS  305.0819
MOL_WEIGHT  305.7561
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01467  Dopamine D1-receptor agonist
REMARK      Same as: C07693
            ATC code: C01CA19
            Chemical structure group: DG00226
            Product (DG00226): D00613<US>
EFFICACY    Antihypertensive, Diuretic, Dopamine D1 receptor agonist
TARGET      DRD1 [HSA:1812] [KO:K04144]
INTERACTION  
DBLINKS     CAS: 67227-56-9
            PubChem: 96024641
            ChEBI: 5002
            LigandBox: D07946
            NIKKAJI: J23.754J
ATOM        21
            1   C1x C    25.3400  -21.9100
            2   C8y C    24.5000  -20.7900
            3   C8y C    24.8500  -19.4600
            4   C1y C    26.1100  -18.9000
            5   C1x C    26.7400  -21.9100
            6   C1x C    27.3700  -19.5300
            7   N1x N    27.6500  -20.8600
            8   C8x C    23.8000  -18.4800
            9   C8y C    22.4000  -18.9000
            10  C8y C    22.0500  -20.2300
            11  C8y C    23.1700  -21.2100
            12  O1a O    20.7200  -20.6500
            13  O1a O    21.4200  -17.9200
            14  X   Cl   22.8200  -22.6100
            15  C8y C    26.1100  -17.5000
            16  C8x C    27.3000  -16.8000
            17  C8x C    27.3000  -15.4000
            18  C8y C    26.1100  -14.7000
            19  C8x C    24.8500  -15.4000
            20  C8x C    24.8500  -16.8000
            21  O1a O    26.1100  -13.3000
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    9  13 1
            15   11  14 1
            16    4  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
///
ENTRY       D07947                      Drug
NAME        Fenproporex (INN);
            Fenorex (TN)
FORMULA     C12H16N2
EXACT_MASS  188.1313
MOL_WEIGHT  188.2688
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Chemical structure group: DG01536
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 15686-61-0
            PubChem: 96024642
            LigandBox: D07947
            NIKKAJI: J268.797F
ATOM        14
            1   C8x C    10.7100  -18.4800
            2   C8x C    10.7100  -19.8800
            3   C8x C    11.9224  -20.5800
            4   C8x C    13.1349  -19.8800
            5   C8y C    13.1349  -18.4800
            6   C8x C    11.9224  -17.7800
            7   C1b C    14.3724  -17.7800
            8   C1c C    15.5849  -18.4800
            9   N1b N    16.7973  -17.7800
            10  C1b C    18.0097  -18.4800
            11  C1b C    19.2222  -17.7800
            12  C3b C    20.4346  -18.4800
            13  C1a C    15.5849  -19.8798
            14  N3a N    21.6470  -19.1800
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 1
            14   12  14 3
///
ENTRY       D07948                      Drug
NAME        Fenproporex hydrochloride;
            Feprorex (TN)
FORMULA     C12H16N2. HCl
EXACT_MASS  224.108
MOL_WEIGHT  224.7298
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Chemical structure group: DG01536
EFFICACY    Appetite suppressant
INTERACTION  
DBLINKS     CAS: 18305-29-8
            PubChem: 96024643
            LigandBox: D07948
            NIKKAJI: J365.044H
ATOM        15
            1   C8x C    18.6900  -17.2200
            2   C8x C    18.6900  -18.6200
            3   C8x C    19.8800  -19.3200
            4   C8x C    21.0700  -18.6200
            5   C8y C    21.0700  -17.2200
            6   C8x C    19.8800  -16.5200
            7   C1b C    22.3300  -16.5200
            8   C1c C    23.5200  -17.2200
            9   N1b N    24.7800  -16.5200
            10  C1b C    25.9700  -17.2200
            11  C1b C    27.1600  -16.5200
            12  C3b C    28.4200  -17.2200
            13  C1a C    23.5200  -18.6200
            14  N3a N    29.6100  -17.9200
            15  X   Cl   33.0400  -18.2000
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  13 1
            14   12  14 3
///
ENTRY       D07949                      Drug
NAME        Fenspiride (INN);
            Eurespal (TN)
FORMULA     C15H20N2O2
EXACT_MASS  260.1525
MOL_WEIGHT  260.3315
REMARK      ATC code: R03BX01 R03DX03
            Chemical structure group: DG01059
EFFICACY    Anti-inflammatory, Bronchodilator
DBLINKS     CAS: 5053-06-5
            PubChem: 96024644
            LigandBox: D07949
            NIKKAJI: J8.802A
ATOM        19
            1   C8x C    18.5500  -19.5300
            2   C8x C    18.5500  -20.9300
            3   C8x C    19.8100  -21.6300
            4   C8x C    21.0000  -20.9300
            5   C8y C    21.0000  -19.5300
            6   C8x C    19.8100  -18.8300
            7   C1b C    22.2600  -18.8300
            8   C1b C    23.4500  -19.5300
            9   N1y N    24.6400  -18.8300
            10  C1x C    25.8300  -19.5300
            11  C1x C    27.0200  -18.8300
            12  C1z C    27.0200  -17.4300
            13  C1x C    25.8300  -16.7300
            14  C1x C    24.6400  -17.4300
            15  C1x C    28.4200  -17.7800
            16  N1x N    29.1900  -16.6600
            17  C7x C    28.3500  -15.5400
            18  O7x O    27.0200  -16.0300
            19  O6a O    28.7000  -14.2100
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 1
            21   17  19 2
///
ENTRY       D07950                      Drug
NAME        Fenthion (BAN);
            Tiguvon (TN)
FORMULA     C10H15O3PS2
EXACT_MASS  278.02
MOL_WEIGHT  278.3281
REMARK      Same as: C14420
EFFICACY    Insecticide (veterinary), Acetylcholinesterase inhibitor
COMMENT     Organophosphorus compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 55-38-9
            PubChem: 96024645
            ChEBI: 34761
            LigandBox: D07950
            NIKKAJI: J2.314K
ATOM        16
            1   C8x C    23.5900  -16.5200
            2   C8y C    23.5900  -19.3200
            3   C8y C    22.3300  -18.6200
            4   C8x C    22.3300  -17.2200
            5   C8y C    24.7800  -17.2200
            6   C8x C    24.7800  -18.6200
            7   O2b O    25.9700  -16.5200
            8   P1a P    27.1600  -17.2200
            9   O2b O    27.1600  -18.6200
            10  C1a C    28.4200  -19.3200
            11  O2b O    28.4200  -16.5200
            12  C1a C    28.4200  -15.1200
            13  S0  S    25.9700  -17.9200
            14  S2a S    21.1400  -19.3200
            15  C1a C    19.8800  -18.6200
            16  C1a C    23.5200  -20.7200
BOND        16
            1     5   6 1
            2     8   7 1
            3     7   5 1
            4     2   6 2
            5     3   4 2
            6     8   9 1
            7     9  10 1
            8    11   8 1
            9    11  12 1
            10    8  13 2
            11    5   1 2
            12    1   4 1
            13    3   2 1
            14    3  14 1
            15   14  15 1
            16    2  16 1
///
ENTRY       D07951                      Drug
NAME        Fentonium bromide (INN);
            Ulcesium (TN)
FORMULA     C31H34NO4. Br
EXACT_MASS  563.1671
MOL_WEIGHT  564.51
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03BB04
EFFICACY    Antispasmodic, Parasympatholytic, Muscarinic acetylcholine receptor antagonist
COMMENT     Tropane derivative
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 5868-06-4
            PubChem: 96024646
            LigandBox: D07951
            NIKKAJI: J220.041D
ATOM        37
            1   C1y C    23.8000  -18.6900
            2   C1x C    22.8200  -17.1500
            3   C1x C    22.8200  -18.2000
            4   C1y C    21.3500  -17.1500
            5   C1y C    21.2800  -18.2000
            6   N2y N    20.5100  -16.2400 #+
            7   C1x C    20.3000  -17.7800
            8   C1x C    19.8100  -18.8300
            9   C1a C    20.5100  -14.7700
            10  O7a O    23.8000  -20.0900
            11  C7a C    25.0124  -20.7900
            12  C1c C    26.2079  -20.0996
            13  C8y C    27.3953  -20.7851
            14  C1b C    26.2080  -18.6903
            15  O1a O    27.4205  -17.9903
            16  C8x C    27.3954  -22.1898
            17  C8x C    28.6079  -22.8897
            18  C8x C    29.8203  -22.1896
            19  C8x C    29.8201  -20.7849
            20  C8x C    28.6076  -20.0850
            21  O6a O    25.0125  -22.1898
            22  C1b C    19.2976  -16.9400
            23  C5a C    18.1021  -16.2496
            24  C8y C    16.9147  -16.9351
            25  O5a O    18.1020  -14.8403
            26  C8x C    15.7235  -16.2471
            27  C8x C    14.5110  -16.9469
            28  C8y C    14.5108  -18.3469
            29  C8x C    15.7020  -19.0349
            30  C8x C    16.9145  -18.3351
            31  C8y C    13.2858  -19.0541
            32  C8x C    12.0781  -18.3567
            33  C8x C    10.8656  -19.0566
            34  C8x C    10.8655  -20.4566
            35  C8x C    12.0733  -21.1541
            36  C8x C    13.2858  -20.4541
            37  X   Br   23.8000  -13.7200 #-
BOND        40
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 1
            8     5   6 1
            9     7   8 1
            10    6   9 1
            11    1  10 1 #Down
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   14  15 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23   11  21 2
            24    6  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   24  30 1
            34   28  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
///
ENTRY       D07952                      Drug
NAME        Fenvalerate (BAN);
            Acadrex (TN)
FORMULA     C25H22ClNO3
EXACT_MASS  419.1288
MOL_WEIGHT  419.9001
REMARK      Same as: C10988
EFFICACY    Antiparasitic, Insecticide
COMMENT     Pyrethroid
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 51630-58-1
            PubChem: 96024647
            ChEBI: 5014
            LigandBox: D07952
            NIKKAJI: J3.515G
ATOM        30
            1   C8y C    21.5328  -18.3147
            2   C8x C    21.5328  -16.9167
            3   C8x C    20.3444  -16.2177
            4   C8y C    19.0862  -16.9167
            5   C8x C    19.0862  -18.3147
            6   C8x C    20.3444  -19.0138
            7   C8y C    32.4374  -19.0138
            8   C8x C    32.4375  -20.4118
            9   C8x C    33.6257  -21.1108
            10  C8x C    34.8140  -20.4118
            11  C8x C    34.8140  -19.0138
            12  C8x C    33.6257  -18.3147
            13  C8y C    27.5443  -19.0138
            14  C8x C    27.5443  -20.4118
            15  C8x C    28.8025  -21.1108
            16  C8x C    29.9908  -20.4118
            17  C8y C    29.9908  -19.0138
            18  C8x C    28.8025  -18.3147
            19  O2a O    31.1792  -18.3147
            20  C1c C    26.3560  -18.3147
            21  O7a O    25.1676  -19.0138
            22  C7a C    23.9793  -18.3147
            23  C1c C    22.7211  -19.0138
            24  X   Cl   17.8979  -16.2177
            25  C1c C    22.7211  -20.4118
            26  C1a C    23.9793  -21.1108
            27  C1a C    21.5328  -21.1108
            28  O6a O    23.9794  -16.9167
            29  C3b C    26.3560  -16.9167
            30  N3a N    26.3560  -15.5187
BOND        32
            1     4   5 2
            2    13  14 2
            3    14  15 1
            4    15  16 2
            5    16  17 1
            6    17  18 2
            7    18  13 1
            8     5   6 1
            9    17  19 1
            10   19   7 1
            11    7   8 2
            12   13  20 1
            13    8   9 1
            14   20  21 1
            15    9  10 2
            16   21  22 1
            17   10  11 1
            18   22  23 1
            19   23   1 1
            20   11  12 2
            21    4  24 1
            22   12   7 1
            23   23  25 1
            24    6   1 2
            25   25  26 1
            26   25  27 1
            27    1   2 1
            28   22  28 2
            29    2   3 2
            30   20  29 1
            31    3   4 1
            32   29  30 3
///
ENTRY       D07953                      Drug
NAME        Fenyramidol (INN)
FORMULA     C13H14N2O
EXACT_MASS  214.1106
MOL_WEIGHT  214.2631
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX30
            Chemical structure group: DG00777
EFFICACY    Analgesic, Skeletal muscle relaxant
INTERACTION  
DBLINKS     CAS: 553-69-5
            PubChem: 96024648
            LigandBox: D07953
            NIKKAJI: J9.415C
ATOM        16
            1   C8x C    19.3200  -17.9200
            2   C8x C    19.3200  -19.3200
            3   C8x C    20.5100  -20.0200
            4   C8x C    21.7700  -19.3200
            5   C8y C    21.7700  -17.9200
            6   C8x C    20.5100  -17.2200
            7   C1c C    22.9600  -17.2200
            8   C1b C    24.1500  -17.9200
            9   O1a O    22.9600  -15.8200
            10  N1b N    25.4100  -17.2200
            11  C8y C    26.6000  -17.9200
            12  C8x C    26.6000  -19.3200
            13  C8x C    27.7900  -20.0200
            14  C8x C    29.0500  -19.3200
            15  C8x C    29.0500  -17.9200
            16  N5x N    27.7900  -17.2200
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
///
ENTRY       D07954                      Drug
NAME        Fepradinol (INN)
FORMULA     C12H19NO2
EXACT_MASS  209.1416
MOL_WEIGHT  209.2848
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 63075-47-8
            PubChem: 96024649
            LigandBox: D07954
            NIKKAJI: J566.777A
ATOM        15
            1   C8x C    12.6700  -18.1300
            2   C8x C    12.6700  -19.5300
            3   C8x C    13.8824  -20.2300
            4   C8x C    15.0949  -19.5300
            5   C8y C    15.0949  -18.1300
            6   C8x C    13.8824  -17.4300
            7   C1c C    16.3324  -17.4300
            8   C1b C    17.5449  -18.1300
            9   N1b N    18.7573  -17.4300
            10  C1d C    19.9697  -18.1300
            11  C1b C    21.1822  -17.4300
            12  O1a O    22.3946  -18.1300
            13  O1a O    16.3386  -16.0303
            14  C1a C    19.2697  -19.3424
            15  C1a C    20.8097  -19.2724
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  13 1
            14   10  14 1
            15   10  15 1
///
ENTRY       D07955                      Drug
NAME        Fenquizone potassium salt;
            Idrolone (TN)
FORMULA     C14H12ClN3O3S. K
EXACT_MASS  375.9925
MOL_WEIGHT  376.8797
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG02992  Thiazide related diuretic
             DG01690  Sulfonamide diuretic
              DG02992  Thiazide related diuretic
REMARK      ATC code: C03BA13
            Chemical structure group: DG00270
EFFICACY    Diuretic
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 52246-40-9
            PubChem: 96024650
ATOM        23
            1   C8y C    22.6634  -17.9762
            2   C8y C    22.6634  -19.3751
            3   C8x C    23.8525  -20.0746
            4   C8y C    25.0416  -19.3751
            5   C8y C    25.0416  -17.9762
            6   C8x C    23.8525  -17.2768
            7   C5x C    26.3006  -20.0746
            8   N1x N    27.4897  -19.3751
            9   C1y C    27.4897  -17.9762
            10  N1x N    26.3006  -17.2768
            11  O5x O    26.3006  -21.4735
            12  C8y C    28.6787  -17.2768
            13  C8x C    29.8678  -17.9762
            14  C8x C    31.1268  -17.2768
            15  C8x C    31.1268  -15.8779
            16  C8x C    29.9377  -15.1784
            17  C8x C    28.6787  -15.8779
            18  X   Cl   21.4044  -17.2768 #-
            19  S4a S    21.4044  -20.0746
            20  N1a N    20.2154  -19.3751
            21  O3c O    20.4252  -21.0538
            22  O3c O    22.3837  -21.0538
            23  Z   K    30.2858  -20.6346 #+
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    1  18 1
            21    2  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2
///
ENTRY       D07956                      Drug
NAME        Ferrocholinate (INN);
            Fre-Sol (TN)
FORMULA     C6H4O7. C5H14NO. Fe. 3H2O
EXACT_MASS  402.0699
MOL_WEIGHT  402.1534
EFFICACY    Anti-anemic
DBLINKS     CAS: 1336-80-7
            PubChem: 96024651
            LigandBox: D07956
ATOM        24
            1   O0  O    12.6000  -28.3500
            2   O0  O    14.2100  -30.7300
            3   O0  O    17.0100  -30.7300
            4   O1a O    23.3800  -25.8300
            5   C1b C    24.5924  -25.1300
            6   C1b C    25.8049  -25.8300
            7   N1d N    27.0173  -25.1300 #+
            8   C1a C    27.0173  -23.7300
            9   C1a C    27.0173  -26.5300
            10  C1a C    28.4173  -25.1300
            11  C6a C    16.0703  -24.8401
            12  C1d C    17.3213  -24.2208
            13  C1b C    18.5934  -24.8069
            14  C6a C    18.9241  -26.1572
            15  O6a O    15.7800  -26.2188 #-
            16  O6a O    18.0750  -27.2734 #-
            17  O6a O    20.2759  -26.4387
            18  C1b C    17.3018  -22.8201
            19  C6a C    18.4957  -22.1084
            20  O6a O    14.9873  -24.0004
            21  O1a O    17.3408  -25.6191 #-
            22  O6a O    19.7106  -22.7876 #-
            23  O6a O    18.4763  -20.7200
            24  Z   Fe   15.1900  -28.3500 #3+
BOND        18
            1     4   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     7   9 1
            6     7  10 1
            7    13  14 1
            8    11  15 1
            9    14  16 1
            10   12  13 1
            11   11  12 1
            12   14  17 2
            13   12  18 1
            14   18  19 1
            15   11  20 2
            16   12  21 1
            17   19  22 1
            18   19  23 2
///
ENTRY       D07957                      Drug
NAME        Fertirelin (INN)
FORMULA     C55H76N16O12
EXACT_MASS  1152.5829
MOL_WEIGHT  1153.2919
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Chemical structure group: DG01346
EFFICACY    Gonadotropin-releasing hormone receptor agonist
COMMENT     See Fertirelin acetate [DR:D04174]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 38234-21-8
            PubChem: 96024652
            ChEBI: 177856
            LigandBox: D07957
            NIKKAJI: J17.578A
ATOM        83
            1   C1y C     5.2500  -15.7500
            2   C5a C     6.5100  -16.4500
            3   N1b N     7.7000  -15.7500
            4   C1c C     8.8900  -16.4500
            5   C5a C    10.1500  -15.7500
            6   N1b N    11.3400  -16.4500
            7   C1c C    12.5300  -15.7500
            8   C5a C    13.7900  -16.4500
            9   N1b N    14.9800  -15.7500
            10  C1c C    16.1700  -16.4500
            11  C5a C    17.3600  -15.7500
            12  N1b N    18.6200  -16.4500
            13  C1c C    19.8100  -15.7500
            14  C5a C    21.0000  -16.4500
            15  N1b N    22.2600  -15.7500
            16  C1b C    23.5200  -16.4500
            17  C5a C    24.7100  -15.7500
            18  N1b N    25.9700  -16.4500
            19  C1c C    27.1600  -15.7500
            20  C5a C    28.3500  -16.4500
            21  N1b N    29.6100  -15.7500
            22  C1c C    30.8000  -16.4500
            23  C5a C    31.9900  -15.7500
            24  N1y N    33.2500  -16.4500
            25  O5a O    31.9900  -14.3500
            26  C1b C    30.8000  -17.8500
            27  C1y C    34.6500  -16.4500
            28  C1x C    35.1400  -17.7800
            29  C1x C    34.0900  -18.6200
            30  C1x C    32.8300  -17.7800
            31  O5a O    28.2800  -17.8500
            32  C1b C    27.1600  -14.3500
            33  C1c C    28.3500  -13.6500
            34  C1a C    29.5400  -14.3500
            35  C1a C    28.3500  -12.2500
            36  O5a O    24.7100  -14.3500
            37  O5a O    21.0000  -17.8500
            38  C1b C    19.8100  -14.3500
            39  C8y C    21.0700  -13.6500
            40  C8x C    22.2600  -14.3500
            41  C8x C    23.4500  -13.6500
            42  C8y C    23.4500  -12.2500
            43  C8x C    22.2600  -11.5500
            44  C8x C    21.0700  -12.2500
            45  O1a O    24.7100  -11.5500
            46  O5a O    17.3600  -14.3500
            47  C1b C    16.1700  -17.8500
            48  O1a O    14.9800  -18.5500
            49  O5a O    13.7900  -17.8500
            50  C1b C    12.5300  -14.3500
            51  C8y C    13.7200  -13.6500
            52  C8x C    14.9100  -14.4900
            53  N4x N    16.0300  -13.5800
            54  C8y C    15.5400  -12.3200
            55  C8y C    14.1400  -12.3200
            56  C8x C    16.2400  -10.9900
            57  C8x C    15.4700   -9.8700
            58  C8x C    14.0700   -9.8700
            59  C8x C    13.4400  -11.1300
            60  O5a O    10.1500  -14.3500
            61  C1b C     8.8900  -17.8500
            62  C8y C    10.0800  -18.6200
            63  C8x C    10.0800  -19.9500
            64  N5x N    11.3400  -20.4400
            65  C8x C    12.2500  -19.3900
            66  N4x N    11.4800  -18.2000
            67  O5a O     6.5100  -17.8500
            68  C1x C     5.2500  -14.3500
            69  C1x C     3.9900  -13.9300
            70  C5x C     3.1500  -15.0500
            71  N1x N     3.9200  -16.1700
            72  O5x O     1.7500  -15.0500
            73  C1b C    29.6100  -18.5500
            74  C1b C    29.6100  -19.9500
            75  N1b N    28.4200  -20.6500
            76  C2c C    27.2300  -19.9500
            77  N1a N    26.0400  -20.6500
            78  N2a N    27.2300  -18.5500
            79  C5a C    35.8400  -15.7500
            80  N1b N    37.0300  -16.4500
            81  O5a O    35.8400  -14.3500
            82  C1b C    38.2200  -15.7500
            83  C1a C    39.4100  -16.4500
BOND        88
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   22  26 1 #Down
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   24  30 1
            31   20  31 2
            32   19  32 1 #Up
            33   32  33 1
            34   33  34 1
            35   33  35 1
            36   17  36 2
            37   14  37 2
            38   13  38 1 #Up
            39   38  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   39  44 1
            46   42  45 1
            47   11  46 2
            48   10  47 1 #Down
            49   47  48 1
            50    8  49 2
            51    7  50 1 #Up
            52   50  51 1
            53   51  52 2
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   51  55 1
            58   54  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   55  59 2
            63    5  60 2
            64    4  61 1 #Down
            65   61  62 1
            66   62  63 2
            67   63  64 1
            68   64  65 2
            69   65  66 1
            70   62  66 1
            71    2  67 2
            72    1  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76    1  71 1
            77   70  72 2
            78   26  73 1
            79   73  74 1
            80   74  75 1
            81   75  76 1
            82   76  77 1
            83   76  78 2
            84   79  80 1
            85   27  79 1 #Down
            86   79  81 2
            87   80  82 1
            88   82  83 1
///
ENTRY       D07958                      Drug
NAME        Fexofenadine (INN);
            Telfast (TN)
FORMULA     C32H39NO4
EXACT_MASS  501.2879
MOL_WEIGHT  501.6564
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C06999
            ATC code: R06AX26
            Chemical structure group: DG01117
            Product (DG01117): D00671<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 83799-24-0
            PubChem: 96024653
            ChEBI: 5050
            LigandBox: D07958
            NIKKAJI: J413.164I
ATOM        37
            1   C8x C    16.9400  -21.1400
            2   C8x C    16.9400  -22.5400
            3   C8x C    18.1300  -23.2400
            4   C8x C    19.3900  -22.5400
            5   C8y C    19.3900  -21.1400
            6   C8x C    18.1300  -20.4400
            7   C8x C    21.8400  -22.5400
            8   C8y C    21.8400  -21.1400
            9   C1d C    20.5800  -20.4400
            10  C8x C    23.0300  -23.2400
            11  C8x C    24.2200  -22.5400
            12  C8x C    24.2200  -21.1400
            13  C8x C    23.0300  -20.4400
            14  C1y C    20.5800  -19.0400
            15  C1x C    21.8400  -18.3400
            16  C1x C    21.8400  -16.8700
            17  N1y N    20.5800  -16.1700
            18  C1x C    19.3900  -16.8700
            19  C1x C    19.3900  -18.3400
            20  O1a O    19.3900  -19.7400
            21  C1b C    20.5800  -14.7700
            22  C1b C    21.8400  -14.0700
            23  C1b C    23.0300  -14.7700
            24  C1c C    24.2200  -14.1400
            25  C8y C    25.4100  -14.7700
            26  O1a O    24.2200  -12.6700
            27  C8x C    25.4100  -16.1700
            28  C8x C    26.6000  -16.8700
            29  C8y C    27.7900  -16.1700
            30  C8x C    27.7900  -14.7700
            31  C8x C    26.6000  -14.0700
            32  C1d C    29.0500  -16.8700
            33  C6a C    30.2400  -16.2400
            34  O6a O    31.4300  -16.8700
            35  O6a O    30.2400  -14.7700
            36  C1a C    28.0700  -17.9200
            37  C1a C    30.0300  -17.9200
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1
///
ENTRY       D07959                      Drug
NAME        Flavodic acid (INN)
FORMULA     C19H14O8
EXACT_MASS  370.0689
MOL_WEIGHT  370.3097
REMARK      Chemical structure group: DG03028
EFFICACY    Vascular protectant
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 37470-13-6
            PubChem: 96024654
            LigandBox: D07959
            NIKKAJI: J19.450F
ATOM        27
            1   C8y C    18.9000  -16.3100
            2   C8x C    18.9000  -17.7100
            3   C8y C    20.1124  -18.4100
            4   C8y C    21.3249  -17.7100
            5   C8y C    21.3249  -16.3100
            6   C8x C    20.1124  -15.6100
            7   C8y C    22.5373  -18.4100
            8   C8x C    23.7497  -17.7100
            9   C8y C    23.7497  -16.3100
            10  O2x O    22.5373  -15.6100
            11  C8y C    24.9473  -15.6185
            12  C8x C    26.1356  -16.3045
            13  C8x C    27.3480  -15.6045
            14  C8x C    27.3480  -14.2045
            15  C8x C    26.1597  -13.5185
            16  C8x C    24.9473  -14.2185
            17  O5x O    22.5373  -19.8100
            18  O2a O    20.1124  -19.8098
            19  C1b C    18.9000  -20.5098
            20  C6a C    17.6876  -19.8099
            21  O6a O    16.4920  -20.5003
            22  O6a O    17.6875  -18.4102
            23  O2a O    17.6876  -15.6100
            24  C1b C    16.4921  -16.3004
            25  C6a C    15.3047  -15.6149
            26  O6a O    14.1135  -16.3029
            27  O6a O    15.3045  -14.2102
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2
            20    3  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25    1  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D07960                      Drug
NAME        Flavodic acid disodium salt;
            Disodium flavodate;
            Intercyton (TN)
FORMULA     C19H12O8. 2Na
EXACT_MASS  414.0328
MOL_WEIGHT  414.2733
REMARK      Chemical structure group: DG03028
EFFICACY    Vascular protectant
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 13358-62-8
            PubChem: 96024655
            LigandBox: D07960
            NIKKAJI: J213.867K
ATOM        29
            1   C8y C    22.3300  -17.2200
            2   C8x C    22.3300  -18.6200
            3   C8y C    23.5200  -19.3200
            4   C8y C    24.7800  -18.6200
            5   C8y C    24.7800  -17.2200
            6   C8x C    23.5200  -16.5200
            7   C8y C    25.9700  -19.3200
            8   C8x C    27.2300  -18.6200
            9   C8y C    27.2300  -17.2200
            10  O2x O    25.9700  -16.5200
            11  C8y C    28.4200  -16.5200
            12  C8x C    29.6100  -17.2200
            13  C8x C    30.8000  -16.5200
            14  C8x C    30.8000  -15.1200
            15  C8x C    29.6100  -14.4200
            16  C8x C    28.4200  -15.1200
            17  O5x O    25.9700  -20.7200
            18  O2a O    23.5200  -20.7200
            19  C1b C    22.3300  -21.4200
            20  C6a C    21.1400  -20.7200
            21  O6a O    19.9500  -21.4200 #-
            22  O6a O    21.1400  -19.3200
            23  O2a O    21.1400  -16.5200
            24  C1b C    19.9500  -17.2200
            25  C6a C    18.7600  -16.5200
            26  O6a O    17.5000  -17.2200 #-
            27  O6a O    18.7600  -15.1200
            28  Z   Na   15.1900  -17.3600 #+
            29  Z   Na   16.1700  -21.7700 #+
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2
            20    3  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25    1  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D07961                      Drug
NAME        Flavoxate (INN);
            Bladuril (TN)
FORMULA     C24H25NO4
EXACT_MASS  391.1784
MOL_WEIGHT  391.4596
REMARK      Same as: C07809
            ATC code: G04BD02
            Chemical structure group: DG00477
            Product (DG00477): D00718<JP/US>
EFFICACY    Antipollakisuria, Phosphodiesterase inhibitor
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 15301-69-6
            PubChem: 96024656
            ChEBI: 5088
            LigandBox: D07961
            NIKKAJI: J8.545F
ATOM        29
            1   C8x C    23.5200  -17.0800
            2   C8x C    23.5200  -18.4800
            3   C8x C    24.7100  -19.1800
            4   C8y C    25.9700  -18.4800
            5   C8y C    25.9700  -17.0800
            6   C8y C    24.7100  -16.3100
            7   C8y C    27.1600  -19.1800
            8   C8y C    28.4200  -18.4800
            9   C8y C    28.4200  -17.0800
            10  O2x O    27.1600  -16.3100
            11  C8y C    29.6100  -16.3100
            12  C8x C    30.8000  -17.0800
            13  C8x C    31.9900  -16.3100
            14  C8x C    31.9900  -14.9100
            15  C8x C    30.8000  -14.2100
            16  C8x C    29.6100  -14.9100
            17  O5x O    27.1600  -20.5800
            18  C1a C    29.6266  -19.1900
            19  C7a C    24.6920  -14.9101
            20  O7a O    23.4844  -14.2334
            21  O6a O    25.9086  -14.1866
            22  C1b C    22.2666  -14.9580
            23  C1b C    21.0495  -14.2766
            24  N1y N    19.8602  -14.9845
            25  C1x C    18.6518  -14.3080
            26  C1x C    17.4487  -15.0239
            27  C1x C    17.4672  -16.4238
            28  C1x C    18.6756  -17.1003
            29  C1x C    19.8787  -16.3844
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2
            20    8  18 1
            21    6  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
///
ENTRY       D07962                      Drug
NAME        Flecainide (INN)
FORMULA     C17H20F6N2O3
EXACT_MASS  414.1378
MOL_WEIGHT  414.3427
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07001
            ATC code: C01BC04
            Chemical structure group: DG00201
            Product (DG00201): D00638<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 54143-55-4
            PubChem: 96024657
            ChEBI: 75984
            LigandBox: D07962
            NIKKAJI: J12.413C
ATOM        28
            1   C1x C    18.1300  -17.2900
            2   C1x C    18.1300  -18.6900
            3   N1x N    19.3900  -19.3900
            4   C1y C    20.5800  -18.6900
            5   C1x C    20.5800  -17.2900
            6   C1x C    19.3900  -16.5900
            7   C1b C    21.8400  -19.3900
            8   N1b N    23.0300  -18.6900
            9   C5a C    24.2200  -19.3900
            10  C8y C    25.4100  -18.6900
            11  O5a O    24.2200  -20.7900
            12  C8y C    26.6000  -19.3900
            13  C8x C    27.7900  -18.6900
            14  C8x C    27.7900  -17.2900
            15  C8y C    26.6000  -16.5900
            16  C8x C    25.4100  -17.2900
            17  O2a O    26.6000  -15.1900
            18  C1b C    27.8600  -14.4200
            19  C1d C    29.0500  -15.1200
            20  X   F    30.2400  -15.8200
            21  X   F    28.3500  -16.3800
            22  X   F    29.7500  -13.9300
            23  O2a O    26.6000  -20.7900
            24  C1b C    27.7900  -21.4900
            25  C1d C    28.9800  -20.7900
            26  X   F    30.1700  -20.0900
            27  X   F    29.6800  -21.9800
            28  X   F    28.2800  -19.5300
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   25  28 1
///
ENTRY       D07963                      Drug
NAME        Flomoxef (INN)
FORMULA     C15H18F2N6O7S2
EXACT_MASS  496.0646
MOL_WEIGHT  496.4662
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01459  Oxacephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC14
            Chemical structure group: DG00569
            Product (DG00569): D01473<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 99665-00-6
            PubChem: 96024658
            ChEBI: 135813
            LigandBox: D07963
            NIKKAJI: J37.274I
ATOM        32
            1   C1z C    24.5046  -17.2934
            2   C1y C    25.9049  -17.2934
            3   C5x C    24.5046  -18.6937
            4   N1y N    25.9049  -18.6937
            5   O2x O    27.0951  -16.6633
            6   C2y C    27.0951  -19.3939
            7   C1x C    28.2854  -17.3634
            8   C2y C    28.2854  -18.7637
            9   C6a C    27.0951  -20.7942
            10  C1b C    29.4756  -19.4639
            11  O6a O    25.8348  -21.4943
            12  O6a O    28.2854  -21.4943
            13  S2a S    30.7359  -18.7637
            14  C8y C    31.9261  -19.4639
            15  N4y N    33.0462  -18.6237
            16  N5x N    32.4162  -20.7942
            17  N5x N    34.1665  -19.3939
            18  C1b C    33.0462  -17.2234
            19  N5x N    33.8164  -20.7941
            20  C1b C    34.3065  -16.4532
            21  N1b N    23.2443  -16.5933
            22  C5a C    22.0541  -17.2934
            23  O5a O    22.0541  -18.6937
            24  O5x O    23.2443  -19.4639
            25  C1b C    20.8638  -16.6633
            26  S2a S    19.6035  -17.3634
            27  C1c C    18.4133  -16.6633
            28  O2a O    24.4345  -15.8931
            29  C1a C    23.2443  -15.1930
            30  O1a O    35.4968  -17.1534
            31  X   F    17.2230  -17.3634
            32  X   F    18.4133  -15.1930
BOND        34
            1     2   4 1
            2     2   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 2
            6     6   9 1
            7     8  10 1
            8     9  11 2
            9     9  12 1
            10   10  13 1
            11   13  14 1
            12   14  15 1
            13   14  16 2
            14   15  17 1
            15   15  18 1
            16   16  19 1
            17    3   4 1
            18    7   8 1
            19   17  19 2
            20   18  20 1
            21    1   2 1
            22    1   3 1
            23    1  21 1 #Up
            24   21  22 1
            25   22  23 2
            26    3  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30    1  28 1 #Down
            31   28  29 1
            32   20  30 1
            33   27  31 1
            34   27  32 1
///
ENTRY       D07964                      Drug
NAME        Fluazuron (INN);
            Acatak Pour-ON (TN) [veterinary]
FORMULA     C20H10Cl2F5N3O3
EXACT_MASS  505.0019
MOL_WEIGHT  506.2097
EFFICACY    Insecticide (veterinary)
COMMENT     insect growth regulator (chitin synthesis inhibitor)
DBLINKS     CAS: 86811-58-7
            PubChem: 96024659
            LigandBox: D07964
            NIKKAJI: J561.811H
ATOM        33
            1   C8y C    16.8763  -16.1795
            2   C8x C    16.8763  -17.5803
            3   C8y C    18.0893  -18.2807
            4   C8y C    19.3025  -17.5803
            5   N5x N    19.3025  -16.1795
            6   C8x C    18.0893  -15.4792
            7   X   Cl   18.0893  -19.6813
            8   O2a O    20.5343  -18.2917
            9   C8y C    21.7402  -17.5956
            10  C8x C    22.9231  -18.2788
            11  C8y C    24.1363  -17.5786
            12  C8x C    24.1365  -16.1778
            13  C8x C    22.9534  -15.4947
            14  C8y C    21.7403  -16.1948
            15  X   Cl   20.4972  -15.4769
            16  N1b N    25.3734  -18.2807
            17  C5a C    26.5866  -17.5803
            18  N1b N    27.7996  -18.2807
            19  C5a C    29.0127  -17.5803
            20  C8y C    30.2259  -18.2807
            21  C8y C    30.2259  -19.6812
            22  C8x C    31.4390  -20.3816
            23  C8x C    32.6521  -19.6812
            24  C8x C    32.6520  -18.2807
            25  C8y C    31.4390  -17.5803
            26  O5a O    26.5866  -16.1797
            27  O5a O    29.0127  -16.1796
            28  X   F    31.4390  -16.1795
            29  X   F    29.0337  -20.3698
            30  C1d C    15.6550  -15.4744
            31  X   F    16.3550  -14.2620
            32  X   F    14.9550  -16.6869
            33  X   F    14.4426  -14.7744
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   17  26 2
            29   19  27 2
            30   25  28 1
            31   21  29 1
            32    1  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
///
ENTRY       D07965                      Drug
NAME        Flucloxacillin sodium salt;
            Floxapen (TN)
FORMULA     C19H16ClFN3O5S. Na
EXACT_MASS  475.0381
MOL_WEIGHT  475.8536
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      ATC code: J01CF05
            Chemical structure group: DG00543
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 1847-24-1
            PubChem: 96024660
            ChEBI: 31615
            LigandBox: D07965
            NIKKAJI: J53.498F
ATOM        31
            1   C1y C    24.7800  -16.8700
            2   C5x C    24.7800  -18.2000
            3   N1y N    26.1100  -18.2000
            4   C1y C    26.1100  -16.8700
            5   C1y C    27.4400  -18.6200
            6   C1z C    28.2100  -17.5700
            7   S2x S    27.4400  -16.4500
            8   C1a C    29.1900  -18.4800
            9   C1a C    29.1900  -16.5900
            10  C6a C    27.8600  -20.0200
            11  O6a O    29.2600  -20.0200 #-
            12  O6a O    27.0900  -21.0700
            13  N1b N    23.5900  -16.1700
            14  C5a C    22.4000  -16.8700
            15  O5x O    23.5900  -18.9000
            16  O5a O    22.4000  -18.2000
            17  C8y C    21.2100  -16.1700
            18  C8y C    21.2100  -14.8400
            19  O2x O    19.8800  -14.4200
            20  N5x N    19.1100  -15.4700
            21  C8y C    19.8800  -16.5900
            22  C8y C    19.8800  -19.1800
            23  C8y C    18.7600  -19.8800
            24  C8x C    18.7600  -21.2100
            25  C8x C    19.8800  -21.9100
            26  C8x C    21.0700  -21.2100
            27  C8y C    21.0700  -19.8800
            28  C1a C    22.3300  -14.0000
            29  X   Cl   17.5700  -19.1800
            30  X   F    22.2600  -19.1800
            31  Z   Na   30.8000  -20.0900 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1
///
ENTRY       D07966                      Drug
NAME        Fludarabine (INN);
            Fluradosa (TN)
FORMULA     C10H12FN5O4
EXACT_MASS  285.0873
MOL_WEIGHT  285.2318
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      Same as: C21550
            ATC code: L01BB05
            Chemical structure group: DG00685
            Product (DG00685): D01907<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Arabinofuranosyl derivative
TARGET      RRM1 [HSA:6240] [KO:K10807]
            DNA polymerase
            RNA polymerase
INTERACTION  
DBLINKS     CAS: 21679-14-1
            PubChem: 96024661
            LigandBox: D07966
            NIKKAJI: J33.087F
ATOM        20
            1   C1y C    23.1000  -18.6200
            2   C1y C    24.5000  -18.6200
            3   C1y C    24.9200  -17.2900
            4   O2x O    23.8000  -16.4500
            5   C1y C    22.6800  -17.2900
            6   O1a O    22.4000  -19.8100
            7   O1a O    25.2000  -19.8100
            8   N5x N    27.3000  -18.6900
            9   C8y C    27.3000  -17.2900
            10  N4y N    26.1100  -16.5900
            11  C1b C    21.4900  -16.5900
            12  C8y C    28.4900  -19.3900
            13  N5x N    29.7500  -18.6900
            14  C8y C    29.7500  -17.2900
            15  C8y C    28.4900  -16.5900
            16  N5x N    28.2100  -15.2600
            17  C8x C    26.8800  -15.1200
            18  N1a N    30.8700  -16.5900
            19  X   F    28.4900  -20.7900
            20  O1a O    20.2719  -17.2801
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Up
            8     8   9 1
            9     9  10 1
            10    3  10 1 #Up
            11    5  11 1 #Up
            12    8  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    9  15 2
            17   15  16 1
            18   16  17 2
            19   17  10 1
            20   14  18 1
            21   12  19 1
            22   11  20 1
///
ENTRY       D07967                      Drug
NAME        Fludrocortisone (INN);
            Astonin-H (TN)
FORMULA     C21H29FO5
EXACT_MASS  380.1999
MOL_WEIGHT  380.4504
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
REMARK      Same as: C07004
            ATC code: H02AA02
            Chemical structure group: DG00506
            Product (DG00506): D00986<JP/US>
EFFICACY    Salts metabolic regulator
COMMENT     mineralocorticoid
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 127-31-1
            PubChem: 96024662
            ChEBI: 50885
            PDB-CCD: ZK5
            LigandBox: D07967
            NIKKAJI: J10.052H
ATOM        27
            1   C1x C    22.7500  -19.8800
            2   C5x C    22.7500  -21.2100
            3   C2x C    23.9400  -21.9100
            4   C2y C    25.1300  -21.2100
            5   C1z C    25.1300  -19.8800
            6   C1x C    23.9400  -19.1800
            7   C1x C    26.3200  -21.9100
            8   C1x C    27.5100  -21.2100
            9   C1y C    27.5100  -19.8800
            10  C1z C    26.3200  -19.1800
            11  C1y C    28.6300  -19.1800
            12  C1z C    28.6300  -17.7800
            13  C1x C    27.5100  -17.1500
            14  C1y C    26.3200  -17.7800
            15  O5x O    21.6300  -21.9100
            16  C1a C    25.1300  -18.4800
            17  O1a O    25.1300  -17.1500
            18  C1a C    28.6300  -16.4500
            19  X   F    26.3200  -20.5800
            20  C1x C    31.0100  -19.1800
            21  C1x C    31.0100  -17.7800
            22  C1z C    29.8200  -17.1500
            23  C5a C    29.8200  -15.5400
            24  C1b C    28.6300  -14.8400
            25  O5a O    31.0100  -14.8400
            26  O1a O    27.4400  -15.5400
            27  O1a O    31.0100  -16.4500
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   22  27 1 #Down
///
ENTRY       D07968                      Drug
NAME        Flugestone (INN);
            Syncro-Part (TN)
FORMULA     C21H29FO4
EXACT_MASS  364.205
MOL_WEIGHT  364.451
EFFICACY    Estuary inducer (veterinary)
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 337-03-1
            PubChem: 96024663
            LigandBox: D07968
            NIKKAJI: J66.974A
ATOM        26
            1   C1x C    21.2800  -21.5600
            2   C5x C    21.2800  -22.8900
            3   C2x C    22.4700  -23.5900
            4   C2y C    23.6600  -22.8900
            5   C1z C    23.6600  -21.5600
            6   C1x C    22.4700  -20.8600
            7   C1x C    24.9200  -23.5900
            8   C1x C    26.1100  -22.8900
            9   C1y C    26.1100  -21.5600
            10  C1z C    24.9200  -20.8600
            11  C1y C    27.3700  -20.8600
            12  C1z C    27.3700  -19.3900
            13  C1x C    26.1100  -18.6900
            14  C1y C    24.9200  -19.3900
            15  O5x O    20.0900  -23.5900
            16  C1a C    23.6600  -20.1600
            17  O1a O    23.6600  -18.6900
            18  C1a C    27.3700  -17.9900
            19  X   F    24.9200  -22.1900
            20  C1x C    29.7949  -20.8600
            21  C1x C    29.7949  -19.3900
            22  C1z C    28.5824  -18.6900
            23  C5a C    28.5824  -17.2902
            24  C1a C    27.3532  -16.5803
            25  O5a O    29.7780  -16.5998
            26  O1a O    29.7779  -17.9996
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   22  26 1 #Down
///
ENTRY       D07969                      Drug
NAME        Fluindione (INN);
            Previsccan (TN)
FORMULA     C15H9FO2
EXACT_MASS  240.0587
MOL_WEIGHT  240.2292
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01761  Phenindion type coumarin derivative
REMARK      ATC code: B01AA12
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     Phenindione (indandione) derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 957-56-2
            PubChem: 96024664
            LigandBox: D07969
            NIKKAJI: J7.190K
ATOM        18
            1   C8x C    12.9500  -19.5300
            2   C8x C    12.9500  -20.9300
            3   C8x C    14.1624  -21.6300
            4   C8y C    15.3749  -20.9300
            5   C8y C    15.3749  -19.5300
            6   C8x C    14.1624  -18.8300
            7   C5x C    16.7064  -21.3626
            8   C1y C    17.5293  -20.2300
            9   C5x C    16.7064  -19.0974
            10  C8y C    18.9000  -20.2300
            11  C8x C    19.6000  -21.4424
            12  C8x C    21.0000  -21.4424
            13  C8y C    21.7000  -20.2300
            14  C8x C    21.0000  -19.0176
            15  C8x C    19.6000  -19.0176
            16  O5x O    17.1375  -22.6894
            17  O5x O    17.1375  -17.7706
            18  X   F    23.1000  -20.2300
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    7  16 2
            19    9  17 2
            20   13  18 1
///
ENTRY       D07970                      Drug
NAME        Flumethrin (BAN);
            Bayticol (TN)
FORMULA     C28H22Cl2FNO3
EXACT_MASS  509.0961
MOL_WEIGHT  510.3836
EFFICACY    Insecticide (veterinary), Sodium channel modulator
COMMENT     veterinary medicine
            Pyrethroid (pyrethrin derivative)
TARGET      voltage-gated sodium channel [KO:K04834]
DBLINKS     CAS: 69770-45-2
            PubChem: 96024665
            LigandBox: D07970
            NIKKAJI: J318.038G
ATOM        35
            1   C1y C    21.4900  -19.0400
            2   C1y C    22.8900  -19.0400
            3   C1z C    22.1900  -17.8500
            4   C1a C    22.8900  -16.6600
            5   C1a C    21.2100  -16.8700
            6   C2b C    20.3000  -18.3400
            7   C2c C    19.1100  -19.0400
            8   C8y C    17.9200  -18.3400
            9   X   Cl   19.1100  -20.5100
            10  C8y C    32.4100  -19.0400
            11  C8x C    32.4100  -20.5100
            12  C8x C    33.6000  -21.2100
            13  C8x C    34.7900  -20.5100
            14  C8x C    34.7900  -19.1100
            15  C8x C    33.6000  -18.3400
            16  C8y C    27.6500  -19.1100
            17  C8x C    27.6500  -20.5100
            18  C8x C    28.8400  -21.2100
            19  C8y C    30.0300  -20.5100
            20  C8y C    30.0300  -19.1100
            21  C8x C    28.8400  -18.3400
            22  O2a O    31.2200  -18.3400
            23  C1c C    26.4600  -18.3400
            24  O7a O    25.2700  -19.0400
            25  C7a C    24.0800  -18.3400
            26  O6a O    24.0800  -16.9400
            27  C3b C    26.4600  -16.9400
            28  N3a N    26.4600  -15.4700
            29  X   F    31.2453  -21.2051
            30  C8x C    17.9314  -16.9400
            31  C8x C    16.7247  -16.2302
            32  C8y C    15.5066  -16.9203
            33  C8x C    15.5652  -18.3203
            34  C8x C    16.7019  -19.0301
            35  X   Cl   14.3164  -16.2597
BOND        38
            1    13  14 1
            2    14  15 2
            3    15  10 1
            4     7   8 1
            5     3   4 1
            6     7   9 1
            7     1   2 1
            8     3   5 1
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    1   3 1
            16   20  22 1
            17   22  10 1
            18    1   6 1
            19   16  23 1
            20    3   2 1
            21   23  24 1
            22    6   7 2
            23   24  25 1
            24   25   2 1
            25   10  11 2
            26   25  26 2
            27   11  12 1
            28   23  27 1
            29   12  13 2
            30   27  28 3
            31   19  29 1
            32    8  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37    8  34 1
            38   32  35 1
///
ENTRY       D07971                      Drug
NAME        Flunarizine (INN);
            Sibelium (TN)
FORMULA     C26H26F2N2
EXACT_MASS  404.2064
MOL_WEIGHT  404.4948
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N07CA03
            Chemical structure group: DG01006
EFFICACY    Antivertigo, Vasodilator, Calcium antagonist
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 52468-60-7
            PubChem: 96024666
            LigandBox: D07971
            NIKKAJI: J9.934A
ATOM        30
            1   C1c C    23.3100  -20.7200
            2   C8y C    22.1200  -21.4200
            3   C8y C    24.5000  -21.4200
            4   C8x C    20.8600  -20.7200
            5   C8x C    19.6700  -21.4200
            6   C8y C    19.6700  -22.8200
            7   C8x C    20.8600  -23.5200
            8   C8x C    22.1200  -22.8200
            9   C8x C    24.5000  -22.8200
            10  C8x C    25.7600  -23.5200
            11  C8y C    26.9500  -22.8200
            12  C8x C    26.9500  -21.4200
            13  C8x C    25.7600  -20.7200
            14  X   F    18.4800  -23.5200
            15  X   F    28.1400  -23.5200
            16  N1y N    23.3100  -19.3200
            17  C1x C    24.5000  -18.6200
            18  C1x C    24.5000  -17.2200
            19  N1y N    23.3100  -16.5200
            20  C1x C    22.1200  -17.2200
            21  C1x C    22.1200  -18.6200
            22  C1b C    23.3100  -15.1200
            23  C2b C    24.5700  -14.4200
            24  C2b C    25.7600  -15.1200
            25  C8y C    26.9500  -14.4200
            26  C8x C    28.1400  -15.1200
            27  C8x C    29.4000  -14.4200
            28  C8x C    29.4000  -13.0200
            29  C8x C    28.2100  -12.3200
            30  C8x C    26.9500  -13.0200
BOND        33
            1    16  17 1
            2    17  18 1
            3    18  19 1
            4    19  20 1
            5    20  21 1
            6    21  16 1
            7     1   2 1
            8    19  22 1
            9     1   3 1
            10    3   9 2
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13   3 1
            16    2   4 2
            17    6  14 1
            18   22  23 1
            19    4   5 1
            20   11  15 1
            21    5   6 2
            22    1  16 1
            23    6   7 1
            24    7   8 2
            25    8   2 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
///
ENTRY       D07972                      Drug
NAME        Fluocortin (INN)
FORMULA     C22H27FO5
EXACT_MASS  390.1843
MOL_WEIGHT  390.4452
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C21553
            ATC code: D07AB04
            Chemical structure group: DG00413
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 33124-50-4
            PubChem: 96024667
            ChEBI: 182409
            LigandBox: D07972
            NIKKAJI: J17.579J
ATOM        28
            1   C2x C    18.9000  -24.6400
            2   C5x C    18.9000  -25.9700
            3   C2x C    20.0900  -26.6700
            4   C2y C    21.2800  -25.9700
            5   C1z C    21.2800  -24.6400
            6   C2x C    20.0900  -23.9400
            7   C1y C    22.5400  -26.6700
            8   C1x C    23.7300  -25.9700
            9   C1y C    23.7300  -24.6400
            10  C1y C    22.5400  -23.9400
            11  C1y C    24.9200  -23.9400
            12  C1z C    24.9200  -22.5400
            13  C1x C    23.7300  -21.8400
            14  C1y C    22.5400  -22.5400
            15  O5x O    17.7100  -26.6700
            16  C1a C    21.2800  -23.2400
            17  O1a O    21.2800  -21.8400
            18  C1a C    24.9200  -21.1400
            19  X   F    22.5400  -28.0700
            20  C1x C    27.3449  -23.9400
            21  C1y C    27.3449  -22.5400
            22  C1y C    26.1324  -21.8400
            23  C1a C    28.5760  -21.8290
            24  C5a C    26.1324  -20.3002
            25  C6a C    24.9032  -19.5904
            26  O5a O    27.3280  -19.6098
            27  O6a O    23.6993  -20.2854
            28  O6a O    24.9034  -18.2001
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21    7  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   21  23 1 #Down
            27   22  24 1 #Up
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   25  28 2
///
ENTRY       D07973                      Drug
NAME        Fluocortolone 21-pivalate;
            Fluocortolone pivalate;
            Ultradil (TN)
FORMULA     C27H37FO5
EXACT_MASS  460.2625
MOL_WEIGHT  460.5781
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: C05AA08 D07AC05 D07XC05 H02AB03
            Chemical structure group: DG00295
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Prednisolone [DR:D00427] derivative
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 29205-06-9
            PubChem: 96024668
            ChEBI: 177427
            LigandBox: D07973
            NIKKAJI: J250.794C
ATOM        33
            1   C2x C    19.9500  -18.6200
            2   C5x C    19.9500  -19.9500
            3   C2x C    21.1400  -20.6500
            4   C2y C    22.3300  -19.9500
            5   C1z C    22.3300  -18.6200
            6   C2x C    21.1400  -17.9200
            7   C1y C    23.5900  -20.6500
            8   C1x C    24.7100  -19.9500
            9   C1y C    24.7100  -18.6200
            10  C1y C    23.5900  -17.9200
            11  C1y C    25.9000  -17.9200
            12  C1z C    25.9000  -16.5900
            13  C1x C    24.7100  -15.8900
            14  C1y C    23.5900  -16.5900
            15  O5x O    18.8300  -20.6500
            16  C1a C    22.3300  -17.2900
            17  O1a O    22.3300  -15.8900
            18  C1a C    25.9000  -15.1900
            19  X   F    23.5900  -22.0500
            20  C1x C    28.2800  -17.9200
            21  C1y C    28.2800  -16.5900
            22  C1y C    27.0900  -15.8900
            23  C1a C    29.4700  -15.8900
            24  C5a C    27.0900  -14.4900
            25  O5a O    25.9000  -13.7900
            26  C1b C    28.2800  -13.7900
            27  O7a O    29.4700  -14.4200
            28  C7a C    30.6559  -13.6760
            29  C1d C    31.8855  -14.3268
            30  O6a O    30.6034  -12.2511
            31  C1a C    33.0980  -15.0268
            32  C1a C    32.5612  -13.1054
            33  C1a C    31.2064  -15.5545
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21    7  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   21  23 1 #Down
            27   22  24 1 #Up
            28   24  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   29  32 1
            36   29  33 1
///
ENTRY       D07974                      Drug
NAME        Fluorouracil sodium salt;
            Fluorouracil (TN)
FORMULA     C4H3FN2O2. xNa
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
            Metabolizing enzyme substrate
             DG02984  DPYD substrate
REMARK      ATC code: L01BC02
            Chemical structure group: DG00687
            Product (DG00687): D00584<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      TYMS [HSA:7298] [KO:K00560]
METABOLISM  Enzyme: DPYD [HSA:1806]
INTERACTION  
DBLINKS     PubChem: 96024669
            LigandBox: D07974
ATOM        10
            1   C8y C    26.3200  -15.4700
            2   C8y C    25.1300  -16.2400
            3   N4x N    27.5100  -16.2400
            4   O5x O    26.3200  -14.0700
            5   C8x C    25.1300  -17.5700
            6   X   F    23.8700  -15.4700
            7   C8y C    27.5100  -17.5700
            8   N4x N    26.3200  -18.2700
            9   O5x O    28.7700  -18.2700
            10  Z   Na   32.2000  -17.2200
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
BRACKET     1    30.9400  -18.0600   30.9400  -16.1000
            1    34.0900  -16.1000   34.0900  -18.0600
            1  x
  ORIGINAL  1   10
  REPEAT    1 
///
ENTRY       D07975                      Drug
NAME        Flupamesone;
            Flutenal (TN)
FORMULA     C73H78F2O16
EXACT_MASS  1248.5258
MOL_WEIGHT  1249.3876
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor agonist
COMMENT     Adrenal cortex hormone
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 55461-42-2
            PubChem: 96024670
            LigandBox: D07975
ATOM        91
            1   C1y C    29.0609  -20.7771
            2   C1y C    27.8599  -21.4711
            3   C1y C    27.8605  -22.8847
            4   C1y C    30.2859  -22.8969
            5   C1z C    30.2853  -21.4834
            6   C1y C    31.5103  -23.6031
            7   C1z C    32.7342  -22.8959
            8   C1y C    32.7336  -21.4824
            9   C1x C    31.5091  -20.7761
            10  C1x C    31.5109  -25.0167
            11  C1x C    32.7354  -25.7229
            12  C2y C    33.9593  -25.0155
            13  C1z C    33.9586  -23.6020
            14  C2x C    35.1837  -25.7218
            15  C5x C    36.4076  -25.0145
            16  C2x C    36.4070  -23.6010
            17  C2x C    35.1825  -22.8948
            18  O5x O    37.6589  -25.7367
            19  C2x C    11.8465  -23.3217
            20  C5x C    11.8465  -24.7353
            21  C2x C    13.0706  -25.4420
            22  C2y C    14.2949  -24.7353
            23  C1z C    14.2949  -23.3217
            24  C2x C    13.0706  -22.6150
            25  C1x C    15.5190  -25.4420
            26  C1x C    16.7431  -24.7353
            27  C1y C    16.7431  -23.3217
            28  C1z C    15.5190  -22.6150
            29  C1y C    17.9673  -22.6150
            30  C1z C    17.9673  -21.2015
            31  C1x C    16.7431  -20.4947
            32  C1y C    15.5190  -21.2015
            33  C1a C    14.2949  -21.9082
            34  O1a O    14.2969  -20.4959
            35  C1a C    17.9673  -19.7879
            36  O5x O    10.6224  -25.4420
            37  X   F    15.5190  -24.0285
            38  C1y C    20.4156  -22.6150
            39  C1y C    20.4156  -21.2015
            40  C1y C    19.3116  -20.7647
            41  C5a C    19.3116  -19.3512
            42  C1b C    20.5499  -18.6359
            43  O5a O    18.1129  -18.6591
            44  O7a O    20.5499  -17.2224
            45  C7a C    21.7572  -16.5255
            46  C8y C    21.7572  -15.1120
            47  C8y C    22.9645  -14.4150
            48  C8y C    22.9645  -13.0015
            49  C8y C    21.7404  -12.2948
            50  C8y C    20.5331  -12.9917
            51  C8x C    20.5331  -14.4053
            52  C8x C    21.7404  -10.8812
            53  C8x C    20.5163  -10.1745
            54  C8x C    19.3090  -10.8715
            55  C8x C    19.3090  -12.2850
            56  C1b C    24.1715  -12.3046
            57  C8y C    25.3716  -12.9974
            58  C8y C    25.3716  -14.4164
            59  C8y C    26.5958  -15.1230
            60  C8x C    27.8199  -14.4162
            61  C8y C    27.8198  -12.9973
            62  C8y C    26.5957  -12.2905
            63  C8x C    29.0439  -12.2904
            64  C8x C    29.0438  -10.8769
            65  C8x C    27.8197  -10.1702
            66  C8x C    26.5956  -10.8770
            67  C7a C    26.5959  -16.5366
            68  O7a O    27.8365  -17.2530
            69  C1b C    27.8365  -18.6665
            70  C5a C    29.0606  -19.3733
            71  O5a O    30.3119  -18.6507
            72  O2a O    22.9645  -15.4045
            73  C1a C    23.4818  -16.6767
            74  O2a O    25.3716  -15.4058
            75  C1a C    24.9476  -16.7713
            76  O6a O    22.1230  -17.8909
            77  O6a O    26.2301  -17.9020
            78  C1a C    30.2853  -20.0698
            79  O1a O    33.9812  -20.7610
            80  C1a C    33.9586  -22.1885
            81  X   F    32.7342  -24.3094
            82  O2x O    21.4051  -21.2015
            83  O2x O    21.4757  -22.6150
            84  O2x O    26.7998  -21.4711
            85  O2x O    26.8004  -22.8847
            86  C1z C    22.4878  -21.8375
            87  C1z C    25.9417  -22.0465
            88  C1a C    23.1946  -20.6134
            89  C1a C    23.1946  -23.0617
            90  C1a C    25.2349  -20.6811
            91  C1a C    25.2956  -23.1874
BOND        104
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    7  13 1
            16   12  14 2
            17   14  15 1
            18   15  16 1
            19   16  17 2
            20   13  17 1
            21   15  18 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   19  24 2
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   28  32 1
            38   23  33 1 #Up
            39   32  34 1 #Up
            40   30  35 1 #Up
            41   20  36 2
            42   28  37 1 #Down
            43   29  38 1
            44   38  39 1
            45   40  41 1 #Up
            46   41  42 1
            47   41  43 2
            48   42  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   48  49 2
            54   49  50 1
            55   50  51 2
            56   46  51 1
            57   49  52 1
            58   52  53 2
            59   53  54 1
            60   54  55 2
            61   50  55 1
            62   48  56 1
            63   56  57 1
            64   57  58 2
            65   58  59 1
            66   59  60 2
            67   60  61 1
            68   61  62 2
            69   57  62 1
            70   61  63 1
            71   63  64 2
            72   64  65 1
            73   65  66 2
            74   62  66 1
            75   59  67 1
            76   67  68 1
            77   68  69 1
            78   69  70 1
            79   70  71 2
            80   47  72 1
            81   72  73 1
            82   58  74 1
            83   74  75 1
            84   45  76 2
            85   67  77 2
            86   39  40 1
            87   30  40 1
            88    1  70 1 #Up
            89    5  78 1 #Up
            90    8  79 1 #Up
            91   13  80 1 #Up
            92    7  81 1 #Down
            93   39  82 1 #Down
            94   38  83 1 #Down
            95    2  84 1 #Down
            96    3  85 1 #Down
            97   82  86 1
            98   83  86 1
            99   84  87 1
            100  85  87 1
            101  86  88 1
            102  86  89 1
            103  87  90 1
            104  87  91 1
///
ENTRY       D07976                      Drug
NAME        Flupentixol decanoate;
            Fluanxol depot (TN)
FORMULA     C33H43F3N2O2S
EXACT_MASS  588.2997
MOL_WEIGHT  588.7669
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
REMARK      ATC code: N05AF01
            Chemical structure group: DG00893
EFFICACY    Antipsychotic, Neuroleptic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 30909-51-4
            PubChem: 96024671
            LigandBox: D07976
            NIKKAJI: J287.409A
ATOM        41
            1   C8x C    18.1300  -20.3700
            2   C8x C    18.1300  -21.7700
            3   C8x C    19.3900  -22.4700
            4   C8x C    19.3900  -19.6700
            5   C8y C    20.5100  -20.3700
            6   C8y C    20.5100  -21.7700
            7   S2x S    21.7700  -22.4700
            8   C8y C    21.7700  -19.6700
            9   C8y C    22.9600  -20.3700
            10  C8y C    22.9600  -21.7700
            11  C8x C    24.1500  -22.4700
            12  C8x C    25.4100  -21.7700
            13  C8y C    25.4100  -20.3700
            14  C8x C    24.1500  -19.6700
            15  C2b C    21.7700  -18.2700
            16  C1b C    23.0300  -17.5700
            17  C1b C    23.0300  -16.1700
            18  N1y N    24.2200  -15.4700
            19  C1x C    25.4100  -16.1700
            20  C1x C    26.6000  -15.4700
            21  N1y N    26.6000  -14.0700
            22  C1x C    25.4100  -13.3700
            23  C1x C    24.2200  -14.0700
            24  C1b C    27.8600  -13.3700
            25  C1b C    29.0500  -14.0700
            26  O7a O    30.2400  -13.3700
            27  C1d C    26.6700  -19.6700
            28  X   F    27.8600  -18.9700
            29  X   F    25.9700  -18.4800
            30  X   F    27.3700  -20.8600
            31  C7a C    31.4581  -14.0601
            32  C1b C    32.6395  -13.3650
            33  O6a O    31.4698  -15.4694
            34  C1b C    33.8449  -14.0480
            35  C1b C    35.0161  -13.3591
            36  C1b C    36.2265  -14.0451
            37  C1b C    37.4466  -13.3271
            38  C1b C    38.6557  -14.0116
            39  C1b C    39.8554  -13.3052
            40  C1b C    41.0522  -13.9828
            41  C1a C    42.2272  -13.2911
BOND        44
            1     8   5 1
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5     9  10 2
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14   9 1
            11    5   4 1
            12    8  15 2
            13    4   1 2
            14    5   6 2
            15    6   7 1
            16    7  10 1
            17    9   8 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
            34   26  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
///
ENTRY       D07977                      Drug
NAME        Fluphenazine (INN);
            Moditen (TN)
FORMULA     C22H26F3N3OS
EXACT_MASS  437.1749
MOL_WEIGHT  437.5216
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07010
            ATC code: N05AB02
            Chemical structure group: DG00874
            Product (DG00874): D00791<US> D00793<JP/US> D02163<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 69-23-8
            PubChem: 96024672
            ChEBI: 5123
            LigandBox: D07977
            NIKKAJI: J4.863A
ATOM        30
            1   C8y C    20.5100  -20.3700
            2   N1y N    21.7000  -19.6700
            3   C8y C    20.5100  -21.7700
            4   C8x C    19.2500  -19.6700
            5   C8y C    22.8900  -20.4400
            6   C1b C    21.7000  -18.2700
            7   S2x S    21.7000  -22.4700
            8   C8x C    19.2500  -22.4700
            9   C8x C    18.0600  -20.4400
            10  C8y C    22.8900  -21.7700
            11  C8x C    24.1500  -19.7400
            12  C1b C    22.8900  -17.5700
            13  C8x C    18.0600  -21.7700
            14  C8x C    24.1500  -22.4700
            15  C8y C    25.3400  -20.4400
            16  C1b C    22.8900  -16.1700
            17  C8x C    25.3400  -21.7700
            18  N1y N    24.1500  -15.4700
            19  C1x C    24.0800  -14.0700
            20  C1x C    25.3400  -16.1700
            21  C1x C    25.3400  -13.3700
            22  C1x C    26.6000  -15.4700
            23  N1y N    26.6000  -14.0700
            24  C1b C    27.8600  -13.4400
            25  C1b C    29.0500  -14.1400
            26  O1a O    30.3100  -13.4400
            27  C1d C    26.6000  -19.7400
            28  X   F    27.7200  -18.9700
            29  X   F    27.2300  -20.8600
            30  X   F    25.8300  -18.4800
BOND        33
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   24  25 1
            29   25  26 1
            30   15  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
///
ENTRY       D07978                      Drug
NAME        Flupirtine (INN)
FORMULA     C15H17FN4O2
EXACT_MASS  304.1336
MOL_WEIGHT  304.3195
REMARK      ATC code: N02BG07
            Chemical structure group: DG00831
EFFICACY    Analgesic, Antipyretic
COMMENT     nonopioid analgesic agent
DBLINKS     CAS: 56995-20-1
            PubChem: 96024673
            LigandBox: D07978
            NIKKAJI: J11.728E
ATOM        22
            1   C8y C    23.5900  -18.2700
            2   C8x C    23.5900  -19.6700
            3   C8x C    24.8500  -20.3700
            4   C8y C    26.0400  -19.6700
            5   C8y C    26.0400  -18.2700
            6   N5x N    24.8500  -17.5700
            7   N1b N    22.4000  -17.5700
            8   N1a N    27.3000  -17.5700
            9   N1b N    27.3000  -20.3700
            10  C1b C    21.2100  -18.2700
            11  C7a C    28.4900  -19.6700
            12  C8y C    20.0200  -17.5700
            13  C8x C    20.0200  -16.1700
            14  C8x C    18.7600  -15.4700
            15  C8y C    17.5700  -16.1700
            16  C8x C    17.5700  -17.5700
            17  C8x C    18.7600  -18.2700
            18  X   F    16.3100  -15.4700
            19  O7a O    29.6800  -20.3700
            20  O6a O    28.4900  -18.2700
            21  C1b C    30.8700  -19.6700
            22  C1a C    32.0600  -20.3700
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     4   9 1
            10    7  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   11  19 1
            21   11  20 2
            22   19  21 1
            23   21  22 1
///
ENTRY       D07979                      Drug
NAME        Flupirtine D-gluconate;
            Katadolon (TN)
FORMULA     C15H17FN4O2. C6H12O7
EXACT_MASS  500.1919
MOL_WEIGHT  500.4748
REMARK      ATC code: N02BG07
            Chemical structure group: DG00831
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 105507-11-7
            PubChem: 96024674
            LigandBox: D07979
ATOM        35
            1   C8y C    15.8200  -18.2700
            2   C8x C    15.8200  -19.6700
            3   C8x C    17.0800  -20.3700
            4   C8y C    18.2700  -19.6700
            5   C8y C    18.2700  -18.2700
            6   N5x N    17.0800  -17.5700
            7   N1b N    14.6300  -17.5700
            8   N1a N    19.5300  -17.5700
            9   N1b N    19.5300  -20.3700
            10  C1b C    13.4400  -18.2700
            11  C7a C    20.7200  -19.6700
            12  C8y C    12.2500  -17.5700
            13  C8x C    12.2500  -16.1700
            14  C8x C    10.9900  -15.4700
            15  C8y C     9.8000  -16.1700
            16  C8x C     9.8000  -17.5700
            17  C8x C    10.9900  -18.2700
            18  X   F     8.5400  -15.4700
            19  O7a O    21.9100  -20.3700
            20  O6a O    20.7200  -18.2700
            21  C1b C    23.1000  -19.6700
            22  C1a C    24.2900  -20.3700
            23  O1a O    28.5600  -18.5500
            24  C1b C    29.7724  -17.8500
            25  C1c C    30.9849  -18.5500
            26  C1c C    32.1973  -17.8500
            27  C1c C    33.4097  -18.5500
            28  C1c C    34.6222  -17.8500
            29  C6a C    35.8346  -18.5500
            30  O1a O    30.9849  -19.9498
            31  O1a O    32.1973  -16.4500
            32  O1a O    33.4097  -19.9499
            33  O1a O    34.6222  -16.4503
            34  O6a O    37.0511  -17.8477
            35  O6a O    35.8346  -19.9500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     4   9 1
            10    7  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   11  19 1
            21   11  20 2
            22   19  21 1
            23   21  22 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  30 1 #Down
            31   26  31 1 #Up
            32   27  32 1 #Up
            33   28  33 1 #Up
            34   29  34 1
            35   29  35 2
///
ENTRY       D07980                      Drug
NAME        Fluprednidene acetate;
            Fluprednidene 21-acetate;
            Decoderm (TN)
FORMULA     C24H29FO6
EXACT_MASS  432.1948
MOL_WEIGHT  432.4819
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AB07 D07XB03
            Chemical structure group: DG00414
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1255-35-2
            PubChem: 96024675
            LigandBox: D07980
            NIKKAJI: J17.129H
ATOM        31
            1   C1z C    25.9000  -17.3600
            2   C1y C    25.9000  -18.7600
            3   C1x C    28.2800  -18.7600
            4   C2y C    28.2800  -17.3600
            5   C1z C    27.0900  -16.6600
            6   C1x C    24.7100  -16.6600
            7   C1y C    23.5200  -17.3600
            8   C1z C    23.5200  -18.7600
            9   C1y C    24.7100  -19.4600
            10  C1z C    22.3300  -19.4600
            11  C2y C    22.3300  -20.7900
            12  C1x C    23.5200  -21.4900
            13  C1x C    24.7100  -20.7900
            14  C2x C    21.1400  -18.7600
            15  C2x C    19.9500  -19.4600
            16  C5x C    19.9500  -20.7900
            17  C2x C    21.1400  -21.4900
            18  C2a C    29.6100  -17.0100
            19  C5a C    27.0900  -15.3300
            20  C1b C    28.0000  -14.3500
            21  O7a O    29.3300  -14.7000
            22  O1a O    28.2800  -16.0300
            23  C1a C    25.9000  -16.0300
            24  O1a O    22.3300  -16.6600
            25  C1a C    22.3300  -18.0600
            26  X   F    23.5200  -20.0900
            27  O5x O    18.7600  -21.4900
            28  O5a O    25.7600  -14.7700
            29  C7a C    30.3155  -13.7056
            30  C1a C    31.6677  -14.0615
            31  O6a O    29.9503  -12.3670
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   9 1
            16   10  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    4  18 2
            22    5  19 1 #Up
            23   19  20 1
            24   20  21 1
            25    5  22 1 #Down
            26    1  23 1 #Up
            27    7  24 1 #Up
            28   10  25 1 #Up
            29    8  26 1 #Down
            30   16  27 2
            31   19  28 2
            32   21  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       D07981                      Drug
NAME        Fluticasone (INN);
            Fluticaps (TN)
FORMULA     C22H27F3O4S
EXACT_MASS  444.1582
MOL_WEIGHT  444.5076
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07815
            ATC code: D07AC17 R01AD08 R03BA05
            Chemical structure group: DG00420
            Product (DG00420): D01708<JP/US> D06315<JP/US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 90566-53-3
            PubChem: 96024676
            ChEBI: 5134
            LigandBox: D07981
            NIKKAJI: J22.755B
ATOM        30
            1   C2x C    19.5739  -28.3860
            2   C5x C    19.5739  -29.7339
            3   C2x C    20.7799  -30.4434
            4   C2y C    21.9150  -29.7339
            5   C1z C    21.9150  -28.3860
            6   C2x C    20.7799  -27.7475
            7   C1y C    23.1211  -30.4434
            8   C1x C    24.3271  -29.7339
            9   C1y C    24.3271  -28.3860
            10  C1z C    23.1211  -27.7475
            11  C1y C    25.3913  -27.7475
            12  C1z C    25.3913  -26.3996
            13  C1x C    24.3271  -25.6901
            14  C1y C    23.1211  -26.3996
            15  C1x C    27.7324  -27.7475
            16  C1y C    27.7324  -26.3996
            17  C1z C    26.5264  -25.6901
            18  O5x O    18.4388  -30.4434
            19  C1a C    21.9150  -27.0381
            20  X   F    23.1211  -29.0245
            21  O1a O    21.9150  -25.6901
            22  C1a C    25.3913  -24.9807
            23  O1a O    27.9452  -24.7679
            24  C1a C    29.1513  -26.3996
            25  X   F    23.1211  -31.8622
            26  C5a C    26.5264  -24.2713
            27  O5a O    27.7551  -23.5618
            28  S2a S    25.2976  -23.5618
            29  C1b C    24.0860  -24.2615
            30  X   F    22.8826  -23.5668
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   17  26 1 #Up
            30   26  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
///
ENTRY       D07983                      Drug
NAME        Fluvastatin (INN);
            Fluvas (TN)
FORMULA     C24H26FNO4
EXACT_MASS  411.1846
MOL_WEIGHT  411.4659
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
            Transporter substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG02882  ABCB11 inhibitor
REMARK      Same as: C07014
            ATC code: C10AA04
            Chemical structure group: DG00354
            Product (DG00354): D00892<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
            Transporter: SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
            Transporter inhibition: ABCB11 [HSA:8647]
DBLINKS     CAS: 93957-54-1
            PubChem: 96024677
            ChEBI: 38561 5136
            LigandBox: D07983
            NIKKAJI: J360.319I
ATOM        30
            1   C8y C    20.9855  -16.8573
            2   C8x C    20.9855  -18.2563
            3   C8x C    22.1746  -18.9557
            4   C8y C    23.4336  -18.2563
            5   C8x C    23.4336  -16.8573
            6   C8x C    22.1746  -16.1579
            7   X   F    19.7964  -16.1579
            8   C8y C    24.6227  -18.9557
            9   C8y C    25.1123  -20.2847
            10  C8y C    26.4413  -20.2847
            11  N4y N    26.8610  -18.9557
            12  C8y C    25.7418  -18.1164
            13  C8x C    24.4129  -21.5437
            14  C8x C    25.1123  -22.8028
            15  C8x C    26.5113  -22.8028
            16  C8x C    27.2107  -21.5437
            17  C2b C    25.7418  -16.7174
            18  C1a C    29.3091  -18.9557
            19  C1c C    28.1200  -18.2563
            20  C1a C    28.1200  -16.8573
            21  C2b C    26.9309  -16.0180
            22  C1c C    26.9309  -14.6191
            23  C1b C    28.1200  -13.9196
            24  C1c C    29.3091  -14.6191
            25  C1b C    30.4982  -13.9196
            26  C6a C    31.6873  -14.6191
            27  O6a O    32.8764  -13.9196
            28  O6a O    31.6873  -16.0180
            29  O1a O    25.7418  -13.9196
            30  O1a O    29.3091  -16.0180
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 2
            19   12  17 1
            20   18  19 1
            21   11  19 1
            22   19  20 1
            23   17  21 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   22  29 1 #Down
            32   24  30 1 #Up
///
ENTRY       D07984                      Drug
NAME        Fluvoxamine (INN)
FORMULA     C15H21F3N2O2
EXACT_MASS  318.1555
MOL_WEIGHT  318.3347
CLASS       Neuropsychiatric agent
             DG01659  Selective serotonin reuptake inhibitor (SSRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C07571
            ATC code: N06AB08
            Chemical structure group: DG00946
            Product (DG00946): D00824<JP/US>
EFFICACY    Antidepressant, Selective serotonin reuptake inhibitor (SSRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2C19 [HSA:1557]; CYP2C9 [HSA:1559], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
DBLINKS     CAS: 54739-18-3
            PubChem: 96024678
            ChEBI: 5138
            PDB-CCD: FVX
            LigandBox: D07984
            NIKKAJI: J11.936I
ATOM        22
            1   C8y C    19.9500  -16.8000
            2   C8x C    19.9500  -18.2000
            3   C8x C    21.1400  -18.9000
            4   C8y C    22.4000  -18.2000
            5   C8x C    22.4000  -16.8000
            6   C8x C    21.1400  -16.1000
            7   C1d C    18.7600  -16.1000
            8   X   F    17.5000  -15.4000
            9   X   F    19.3900  -14.8400
            10  X   F    18.1300  -17.3600
            11  C2c C    23.5900  -18.9000
            12  C1b C    24.8500  -18.2000
            13  N2b N    23.5900  -20.3000
            14  O2a O    24.8500  -21.0000
            15  C1b C    26.0400  -20.3000
            16  C1b C    27.2300  -21.0000
            17  N1a N    28.4200  -20.3000
            18  C1b C    25.9700  -18.9000
            19  C1b C    27.2300  -18.2000
            20  C1b C    28.4200  -18.9000
            21  O2a O    29.6100  -18.2000
            22  C1a C    30.8000  -18.9000
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       D07985                      Drug
NAME        Folate sodium;
            Folina (TN)
FORMULA     C19H17N7O6. 2Na
EXACT_MASS  485.1036
MOL_WEIGHT  485.3611
REMARK      ATC code: B03BB01 V04CX02
            Chemical structure group: DG00176
            Product (DG00176): D00070<JP/US>
EFFICACY    Anti-anemic, Hematopoietic, Supplement (folic acid)
INTERACTION  
DBLINKS     CAS: 6484-89-5
            PubChem: 96024679
            LigandBox: D07985
ATOM        34
            1   C8y C    17.5000  -20.7200
            2   C8y C    17.5000  -19.3200
            3   N5x N    18.6900  -21.4900
            4   N5x N    16.2400  -21.4900
            5   N5x N    18.6900  -18.6200
            6   C8y C    16.2400  -18.6900
            7   C8x C    19.9500  -20.7900
            8   C8y C    15.0500  -20.7200
            9   C8y C    19.9500  -19.3200
            10  N4x N    15.0500  -19.3200
            11  O5x O    16.2400  -17.2900
            12  N1a N    13.8600  -21.4200
            13  C1b C    21.1400  -18.6200
            14  N1b N    22.3300  -19.3200
            15  C8y C    23.5200  -18.6200
            16  C8x C    24.7800  -19.3200
            17  C8x C    23.5200  -17.2200
            18  C8x C    25.9700  -18.6200
            19  C8x C    24.7100  -16.5200
            20  C8y C    25.9700  -17.2200
            21  C5a C    27.1600  -16.5200
            22  N1b N    28.3500  -17.2200
            23  O5a O    27.1600  -15.1200
            24  C1c C    29.6100  -16.5200
            25  C1b C    30.8000  -17.2200
            26  C6a C    29.6100  -15.1200
            27  C1b C    31.9900  -16.5200
            28  O6a O    30.8000  -14.4200 #-
            29  O6a O    28.3500  -14.4200
            30  C6a C    33.2500  -17.2200
            31  O6a O    34.4400  -16.5200 #-
            32  O6a O    33.2500  -18.6200
            33  Z   Na   30.8700  -12.1800 #+
            34  Z   Na   35.7000  -19.6700 #+
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1
///
ENTRY       D07986                      Drug
NAME        Folinic acid (BAN);
            Leucovorin;
            Rescuvolin (TN)
FORMULA     C20H23N7O7
EXACT_MASS  473.1659
MOL_WEIGHT  473.4393
REMARK      Same as: C03479
            Chemical structure group: DG02073
            Product (DG02073): D01211<JP/US>
EFFICACY    Antidote (antifolate)
COMMENT     Tetrahydrofolic acid [CPD:C00101] derivative
DBLINKS     CAS: 58-05-9
            PubChem: 96024680
            ChEBI: 15640
            LigandBox: D07986
            NIKKAJI: J9.322J
ATOM        34
            1   C1c C    24.0800  -14.7700
            2   C1b C    25.2700  -15.4700
            3   C6a C    24.0800  -13.3700
            4   C8y C    11.9700  -17.6400
            5   N1y N    13.1600  -16.9400
            6   C8y C    11.9700  -19.0400
            7   C8y C    10.7100  -16.9400
            8   C1y C    14.4200  -17.6400
            9   N1x N    13.1600  -19.7400
            10  N4x N    10.7100  -19.7400
            11  N5x N     9.5200  -17.6400
            12  O5x O    10.7100  -15.5400
            13  C1x C    14.4200  -19.0400
            14  C1b C    15.6100  -16.9400
            15  C8y C     9.5200  -19.0400
            16  N1a N     8.3300  -19.7400
            17  N1b N    16.8000  -17.6400
            18  C8y C    17.9900  -16.9400
            19  C8x C    17.9900  -15.5400
            20  C8x C    19.1800  -14.8400
            21  C8y C    20.4400  -15.5400
            22  C8x C    20.4400  -16.9400
            23  C8x C    19.2500  -17.6400
            24  C5a C    21.6300  -14.8400
            25  N1b N    22.8900  -15.5400
            26  O5a O    21.6300  -13.4400
            27  O6a O    25.2700  -12.6700
            28  C1b C    26.4600  -14.7700
            29  O6a O    22.8900  -12.6700
            30  C6a C    27.6500  -15.4700
            31  O6a O    28.9100  -14.7000
            32  O6a O    27.6500  -16.8700
            33  C4a C    13.1600  -15.5400
            34  O4a O    14.3500  -14.8400
BOND        36
            1     1   2 1
            2     1   3 1
            3     4   5 1
            4     4   6 2
            5     4   7 1
            6     5   8 1
            7     6   9 1
            8     6  10 1
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 1
            13   10  15 1
            14   15  16 1
            15    9  13 1
            16   11  15 2
            17   14  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
            28    1  25 1
            29    3  27 1
            30    2  28 1
            31    3  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 2
            35    5  33 1
            36   33  34 2
///
ENTRY       D07987                      Drug
NAME        Folinic acid calcium salt pentahydrate;
            Leucovorin calcium pentahydrate;
            Leucovorin (TN)
FORMULA     C20H21N7O7. Ca. 5H2O
EXACT_MASS  601.1657
MOL_WEIGHT  601.5778
REMARK      Chemical structure group: DG02073
            Product (DG02073): D01211<JP/US>
EFFICACY    Antidote (antifolate)
COMMENT     Tetrahydrofolic acid [CPD:C00101] derivative
DBLINKS     CAS: 6035-45-6
            PubChem: 96024681
            LigandBox: D07987
ATOM        40
            1   O0  O    19.5300  -19.1100
            2   O0  O    23.6600  -19.1100
            3   O0  O    27.8600  -18.9700
            4   O0  O    21.3500  -20.5800
            5   O0  O    26.1100  -20.5100
            6   C1c C    24.0800  -14.1400
            7   C1b C    25.2700  -14.8400
            8   C6a C    24.0800  -12.7400
            9   C8y C    11.9700  -17.0100
            10  N1y N    13.1600  -16.3100
            11  C8y C    11.9700  -18.4100
            12  C8y C    10.7100  -16.3100
            13  C1y C    14.4200  -17.0100
            14  N1x N    13.1600  -19.1100
            15  N4x N    10.7100  -19.1100
            16  N5x N     9.5200  -17.0100
            17  O5x O    10.7100  -14.9100
            18  C1x C    14.4200  -18.4100
            19  C1b C    15.6100  -16.3100
            20  C8y C     9.5200  -18.4100
            21  N1a N     8.3300  -19.1100
            22  N1b N    16.8000  -17.0100
            23  C8y C    17.9900  -16.3100
            24  C8x C    17.9900  -14.9100
            25  C8x C    19.1800  -14.2100
            26  C8y C    20.4400  -14.9100
            27  C8x C    20.4400  -16.3100
            28  C8x C    19.2500  -17.0100
            29  C5a C    21.6300  -14.2100
            30  N1b N    22.8900  -14.9100
            31  O5a O    21.6300  -12.8100
            32  O6a O    25.2700  -12.0400 #-
            33  C1b C    26.4600  -14.1400
            34  O6a O    22.8900  -12.0400
            35  C6a C    27.6500  -14.8400
            36  O6a O    28.9100  -14.0700 #-
            37  O6a O    27.6500  -16.2400
            38  C4a C    13.1600  -14.9100
            39  O4a O    14.3500  -14.2100
            40  Z   Ca   27.1600  -12.3900 #2+
BOND        36
            1     6   7 1
            2     6   8 1
            3     9  10 1
            4     9  11 2
            5     9  12 1
            6    10  13 1
            7    11  14 1
            8    11  15 1
            9    12  16 1
            10   12  17 2
            11   13  18 1
            12   13  19 1
            13   15  20 1
            14   20  21 1
            15   14  18 1
            16   16  20 2
            17   19  22 1
            18   22  23 1
            19   23  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  28 2
            24   23  28 1
            25   26  29 1
            26   29  30 1
            27   29  31 2
            28    6  30 1
            29    8  32 1
            30    7  33 1
            31    8  34 2
            32   33  35 1
            33   35  36 1
            34   35  37 2
            35   10  38 1
            36   38  39 2
///
ENTRY       D07988                      Drug
NAME        Fominoben (INN)
FORMULA     C21H24ClN3O3
EXACT_MASS  401.1506
MOL_WEIGHT  401.8866
REMARK      Chemical structure group: DG02010
EFFICACY    Antitussive
DBLINKS     CAS: 18053-31-1
            PubChem: 96024682
            LigandBox: D07988
            NIKKAJI: J10.956H
ATOM        28
            1   C8x C    22.7695  -20.8078
            2   C8x C    22.7695  -19.4064
            3   C8y C    23.9607  -18.7056
            4   C8y C    25.2220  -19.4064
            5   C8y C    25.2220  -20.8078
            6   C8x C    23.9607  -21.5085
            7   N1b N    26.4132  -21.5085
            8   C1b C    26.4132  -18.7056
            9   C5a C    26.4132  -22.9099
            10  C8y C    27.6044  -23.6106
            11  O5a O    25.2220  -23.6106
            12  C8x C    28.7956  -22.9099
            13  C8x C    30.0569  -23.6106
            14  C8x C    30.0569  -25.0120
            15  C8x C    28.8657  -25.7127
            16  C8x C    27.6044  -25.0120
            17  N1c N    27.6044  -19.4064
            18  C1b C    28.7956  -18.7056
            19  C1a C    27.6044  -20.8078
            20  C5a C    29.9868  -19.4064
            21  N1y N    31.1780  -18.7056
            22  O5a O    29.9868  -20.8078
            23  C1x C    31.1780  -17.3042
            24  C1x C    32.4393  -16.6035
            25  O2x O    33.6305  -17.3042
            26  C1x C    33.6305  -18.7056
            27  C1x C    32.4393  -19.4064
            28  X   Cl   23.9435  -17.2900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18    8  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   21  27 1
            30    3  28 1
///
ENTRY       D07989                      Drug
NAME        Fomivirsen (INN)
  ABBR      FMV
FORMULA     C204H243N63O114P20S20
EXACT_MASS  6657.4321
MOL_WEIGHT  6662.2412
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
REMARK      ATC code: S01AD08
            Chemical structure group: DG01125
EFFICACY    Antiviral, Translation inhibitor
COMMENT     Antisense oligonucleotide
            Therapy of cytomegalovirus retinitis
TARGET      HCMV IE2 [KO:K22775] (mRNA)
INTERACTION  
DBLINKS     CAS: 144245-52-3
            PubChem: 96024683
///
ENTRY       D07990                      Drug
NAME        Formoterol (INN);
            Oxis (TN)
FORMULA     C19H24N2O4
EXACT_MASS  344.1736
MOL_WEIGHT  344.4049
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C07805
            ATC code: R03AC13 R03CC15
            Chemical structure group: DG01052
            Product (DG01052): D01373<US> D05277<JP/US>
            Product (mixture): D11036<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 73573-87-2
            PubChem: 96024684
            ChEBI: 5147 63082
            LigandBox: D07990
            NIKKAJI: J252.815K
ATOM        25
            1   C8y C    24.5700  -21.2100
            2   C8x C    23.3800  -21.9100
            3   C8x C    24.5700  -19.8100
            4   C1c C    25.7600  -21.9100
            5   C8y C    22.1200  -21.2100
            6   C8x C    23.3800  -19.1100
            7   C1b C    27.0200  -21.2100
            8   O1a O    25.7600  -23.3100
            9   C8y C    22.1200  -19.8100
            10  N1b N    20.9300  -21.9100
            11  N1b N    28.2100  -21.9100
            12  O1a O    20.9300  -19.1100
            13  C4a C    19.7400  -21.2100
            14  C1c C    29.4000  -21.2100
            15  O4a O    18.4800  -21.9100
            16  C1b C    30.5900  -21.9100
            17  C1a C    29.4000  -19.8100
            18  C8y C    31.8500  -21.2100
            19  C8x C    31.8500  -19.8100
            20  C8x C    33.0400  -21.9100
            21  C8x C    33.0400  -19.1100
            22  C8x C    34.2300  -21.2100
            23  C8y C    34.2300  -19.8100
            24  O2a O    35.4900  -19.0400
            25  C1a C    36.6800  -19.7400
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   9 1
            26   22  23 1
///
ENTRY       D07991                      Drug
NAME        Fosfosal (INN);
            Aydolid (TN)
FORMULA     C7H7O6P
EXACT_MASS  217.998
MOL_WEIGHT  218.1006
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
EFFICACY    Analgesic, Antipyretic
INTERACTION  
DBLINKS     CAS: 6064-83-1
            PubChem: 96024685
            LigandBox: D07991
            NIKKAJI: J8.342I
ATOM        14
            1   C8x C    29.4000  -23.5200
            2   C8x C    29.4000  -24.9200
            3   C8x C    30.6124  -25.6200
            4   C8x C    31.8249  -24.9200
            5   C8y C    31.8249  -23.5200
            6   C8y C    30.6124  -22.8200
            7   C6a C    30.6124  -21.4202
            8   O6a O    29.3832  -20.7103
            9   O6a O    31.8080  -20.7298
            10  O2b O    33.0560  -22.8090
            11  P1b P    34.2612  -23.5047
            12  O1c O    35.1394  -22.4556
            13  O1c O    33.3523  -24.6398
            14  O1c O    35.3770  -24.3228
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 2
///
ENTRY       D07992                      Drug
NAME        Fosinopril (INN);
            Monopril (TN)
FORMULA     C30H46NO7P
EXACT_MASS  563.3012
MOL_WEIGHT  563.6625
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C07016
            ATC code: C09AA09
            Chemical structure group: DG00341
            Product (DG00341): D00622<US>
            Product (mixture): D10280<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Fosinoprilat [DR:D03772]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 98048-97-6
            PubChem: 96024686
            ChEBI: 5163
            LigandBox: D07992
            NIKKAJI: J261.844C
ATOM        39
            1   C8x C    18.0016  -17.3724
            2   C8x C    18.0016  -18.7734
            3   C8x C    19.1925  -19.4740
            4   C8x C    20.3833  -18.7734
            5   C8y C    20.3833  -17.3724
            6   C8x C    19.1925  -16.6719
            7   C1b C    21.5742  -16.6719
            8   C1b C    22.8351  -17.3724
            9   C1b C    24.0260  -16.6719
            10  C1b C    25.2169  -17.3724
            11  P1a P    26.4778  -16.6719
            12  C1b C    27.6687  -17.3724
            13  C5a C    28.8595  -16.6719
            14  N1y N    30.1205  -17.3724
            15  O3b O    26.4778  -15.2008
            16  O5a O    28.8595  -15.2709
            17  C1x C    30.5408  -18.7034
            18  C1y C    31.9418  -18.7034
            19  C1x C    32.3621  -17.3724
            20  C1y C    31.2413  -16.5318
            21  C1y C    32.6423  -19.9643
            22  C1x C    31.9418  -21.1552
            23  C1x C    32.6423  -22.3461
            24  C1x C    34.0433  -22.3461
            25  C1x C    34.7439  -21.1552
            26  C1x C    34.0433  -19.9643
            27  C6a C    31.2413  -15.1308
            28  O6a O    32.4322  -14.4303
            29  O6a O    30.0504  -14.4303
            30  O2b O    26.4778  -18.2130
            31  C1c C    26.4778  -19.6141
            32  O7a O    25.2869  -20.3146
            33  C1c C    27.6687  -20.3146
            34  C1a C    28.8595  -19.6141
            35  C1a C    27.6687  -21.7156
            36  C7a C    24.0961  -19.6141
            37  C1b C    22.9052  -20.3146
            38  O6a O    24.0961  -18.2130
            39  C1a C    21.7143  -19.6141
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   18  21 1 #Up
            29   20  27 1 #Down
            30   27  28 1
            31   27  29 2
            32   11  30 1
            33   30  31 1
            34   31  32 1 #Up
            35   31  33 1
            36   33  34 1
            37   33  35 1
            38   32  36 1
            39   36  37 1
            40   36  38 2
            41   37  39 1
///
ENTRY       D07993                      Drug
NAME        Fosphenytoin (INN)
FORMULA     C16H15N2O6P
EXACT_MASS  362.0668
MOL_WEIGHT  362.2739
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02031  Hydantoin antiepileptic
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Same as: C07840
            ATC code: N03AB05
            Chemical structure group: DG00847
            Product (DG00847): D02096<US> D07595<JP>
EFFICACY    Anticonvulsant, Antiepileptic
COMMENT     Hydantoin derivative
            Active form of prodrug: Phenytoin [DR:D00512]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     CAS: 93390-81-9
            PubChem: 96024687
            ChEBI: 5165
            LigandBox: D07993
ATOM        25
            1   C1z C    19.7691  -15.8279
            2   N1x N    20.2577  -14.5713
            3   C5x C    19.1408  -13.8035
            4   N1y N    17.9541  -14.5713
            5   C5x C    18.4428  -15.8279
            6   O5x O    19.1408  -12.3375
            7   O5x O    17.6051  -17.0146
            8   C8y C    21.1652  -15.8279
            9   C8x C    21.8633  -17.0844
            10  C8x C    23.3293  -17.0844
            11  C8x C    24.0273  -15.8977
            12  C8x C    23.2594  -14.6411
            13  C8x C    21.8633  -14.6411
            14  C8y C    19.7691  -17.2938
            15  C8x C    18.5824  -17.9221
            16  C8x C    18.5824  -19.3182
            17  C8x C    19.8389  -20.0861
            18  C8x C    21.0256  -19.3880
            19  C8x C    21.0256  -17.9919
            20  C1b C    16.7674  -13.8733
            21  O2b O    15.5807  -14.5713
            22  P1b P    14.3940  -13.8733
            23  O1c O    13.2072  -14.5713
            24  O1c O    14.3940  -12.4771
            25  O1c O    13.2072  -13.1752
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     5   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   20   4 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 2
///
ENTRY       D07994                      Drug
NAME        Framycetin sulfate;
            Neomycin B sulfate;
            Isofra (TN)
FORMULA     C23H46N6O13. H2SO4
EXACT_MASS  712.2797
MOL_WEIGHT  712.7222
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: D09AA01 R01AX08 S01AA07
            Chemical structure group: DG01446
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 28002-70-2
            PubChem: 96024688
            LigandBox: D07994
            NIKKAJI: J262.631D
ATOM        47
            1   C1y C    20.5722  -21.3409
            2   C1y C    20.5722  -22.7403
            3   C1y C    21.8317  -23.4399
            4   C1y C    23.0211  -22.7403
            5   C1y C    23.0211  -21.3409
            6   O2x O    21.8317  -20.6412
            7   O2a O    24.2106  -20.6412
            8   C1y C    26.4496  -19.5217
            9   C1y C    26.8695  -18.1923
            10  O2x O    25.7499  -17.4226
            11  C1y C    24.6304  -18.1923
            12  C1y C    25.0503  -19.5217
            13  O2a O    28.4787  -17.7724
            14  O1a O    28.8986  -20.5012
            15  C1y C    30.0880  -19.8015
            16  C1y C    31.2775  -20.5012
            17  C1x C    32.4670  -19.8015
            18  C1y C    32.4670  -18.4721
            19  C1y C    31.2775  -17.7724
            20  C1y C    30.0880  -18.4721
            21  N1a N    31.2775  -21.9006
            22  N1a N    33.6565  -17.7724
            23  O2a O    31.2775  -16.3731
            24  C1y C    32.4670  -15.6734
            25  O2x O    33.6565  -16.3731
            26  C1y C    34.7760  -15.6734
            27  C1y C    34.7760  -14.2740
            28  C1y C    33.6565  -13.5743
            29  C1y C    32.4670  -14.2740
            30  C1b C    36.0354  -16.3031
            31  N1a N    36.0354  -17.7025
            32  N1a N    31.2075  -13.5743
            33  O1a O    33.6565  -12.2449
            34  O1a O    36.0354  -13.5043
            35  C1b C    23.3010  -17.7724
            36  O1a O    27.2893  -20.6412
            37  O1a O    22.2515  -18.7520
            38  C1b C    19.4527  -20.6412
            39  O1a O    19.4527  -23.4399
            40  N1a N    24.2106  -23.4399
            41  O1a O    21.8317  -24.8393
            42  N1a N    18.1933  -21.3409
            43  S4a S    36.0434  -23.0244
            44  O1d O    36.0434  -21.6250
            45  O1d O    36.0434  -24.4238
            46  O1d O    37.4428  -23.0244
            47  O1d O    34.6440  -23.0244
BOND        49
            1    25  26 1
            2    26  27 1
            3    27  28 1
            4    28  29 1
            5    29  24 1
            6    26  30 1 #Up
            7    15  14 1 #Down
            8    30  31 1
            9     5   7 1 #Down
            10   29  32 1 #Down
            11   28  33 1 #Up
            12    1   2 1
            13   27  34 1 #Down
            14    2   3 1
            15   11  35 1 #Up
            16   12   7 1 #Down
            17    3   4 1
            18    8  36 1 #Down
            19   15  16 1
            20   35  37 1
            21   16  17 1
            22    1  38 1 #Down
            23   17  18 1
            24    2  39 1 #Down
            25   18  19 1
            26    4  40 1 #Down
            27   19  20 1
            28    3  41 1 #Up
            29   20  15 1
            30    4   5 1
            31   16  21 1 #Up
            32    8   9 1
            33   18  22 1 #Up
            34    9  10 1
            35   19  23 1 #Down
            36   20  13 1 #Up
            37   10  11 1
            38   24  23 1 #Down
            39   11  12 1
            40   12   8 1
            41    5   6 1
            42    9  13 1 #Up
            43    6   1 1
            44   24  25 1
            45   38  42 1
            46   43  44 2
            47   43  45 2
            48   43  46 1
            49   43  47 1
///
ENTRY       D07995                      Drug
NAME        Fosfomycin calcium;
            Fosfocin (TN)
FORMULA     C3H5O4P. Ca
EXACT_MASS  175.9551
MOL_WEIGHT  176.1212
REMARK      Same as: C13964
            ATC code: J01XX01
            Chemical structure group: DG00633
            Product (DG00633): D00925<US> D02187<JP> D02188<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      UDP-N-acetylglucosamine 1-carboxyvinyltransferase [KO:K00790]
INTERACTION  
DBLINKS     CAS: 26016-98-8
            PubChem: 96024689
            ChEBI: 79400
            LigandBox: D07995
            NIKKAJI: J308.372A
ATOM        9
            1   C1y C    24.0800  -17.5700
            2   C1y C    25.4800  -17.5700
            3   O2x O    24.7800  -16.3800
            4   P1b P    22.8200  -18.2700
            5   C1a C    26.6700  -18.2700
            6   O1c O    21.6300  -18.9700
            7   O1c O    22.1200  -17.0800 #-
            8   O1c O    23.5200  -19.5300 #-
            9   Z   Ca   16.0300  -19.1100 #2+
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1 #Up
            5     2   5 1 #Up
            6     4   6 2
            7     4   7 1
            8     4   8 1
///
ENTRY       D07997                      Drug
NAME        Frovatriptan (INN);
            Allergo filmtabletten (TN)
FORMULA     C14H17N3O
EXACT_MASS  243.1372
MOL_WEIGHT  243.3043
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
REMARK      ATC code: N02CC07
            Chemical structure group: DG00841
            Product (DG00841): D04264<US>
EFFICACY    Antimigraine, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 158747-02-5
            PubChem: 96024690
            LigandBox: D07997
            NIKKAJI: J1.042.045H
ATOM        18
            1   C1y C    15.8200  -17.1500
            2   C1x C    15.8200  -18.5500
            3   C1x C    17.0100  -19.2500
            4   C8y C    18.2700  -18.5500
            5   C8y C    18.2700  -17.1500
            6   C1x C    17.0100  -16.4500
            7   N4x N    19.6000  -18.9700
            8   C8y C    20.3700  -17.8500
            9   C8y C    19.6000  -16.7300
            10  N1b N    14.6300  -16.4500
            11  C1a C    13.4400  -17.1500
            12  C8x C    21.7700  -17.8500
            13  C8x C    22.4700  -16.6600
            14  C8y C    21.7700  -15.4700
            15  C8x C    20.3700  -15.4700
            16  C5a C    22.4700  -14.2800
            17  N1a N    23.8700  -14.2800
            18  O5a O    21.7700  -13.0900
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    1  10 1 #Up
            12   10  11 1
            13    8  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   9 2
            18   14  16 1
            19   16  17 1
            20   16  18 2
///
ENTRY       D07998                      Drug
NAME        Furazidin;
            Furagin (TN)
FORMULA     C10H8N4O5
EXACT_MASS  264.0495
MOL_WEIGHT  264.1943
CLASS       Antibacterial
             DG01553  5-Nitrofuran antibacterial
              DG01552  Hydantoin type nitrofuran
REMARK      ATC code: J01XE03
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 1672-88-4
            PubChem: 96024691
            ChEBI: 131714
            LigandBox: D07998
ATOM        19
            1   C8y C     9.7300  -20.7200
            2   C8x C    10.1500  -22.0500
            3   C8x C    11.5500  -22.0500
            4   C8y C    11.9700  -20.7200
            5   O2x O    10.8500  -19.8800
            6   N2b N     8.5400  -20.0200 #+
            7   O3a O     7.1400  -20.8600 #-
            8   O3a O     8.5400  -18.6200
            9   C2b C    13.1600  -20.0200
            10  C2b C    14.3500  -20.7200
            11  C2b C    15.5400  -20.0200
            12  N2b N    16.7300  -20.7200
            13  N1y N    17.9200  -20.0200
            14  C5x C    19.0400  -20.8600
            15  N1x N    20.1600  -20.0200
            16  C5x C    19.7400  -18.6900
            17  C1x C    18.3400  -18.6900
            18  O5x O    19.0400  -22.2600
            19  O5x O    20.5676  -17.5608
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     6   1 1
            7     6   7 1
            8     6   8 2
            9     9  10 2
            10    9   4 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
            19   14  18 2
            20   16  19 2
///
ENTRY       D07999                      Drug
NAME        Sodium furosemide;
            Frosemide sodium;
            Lasix (TN)
FORMULA     C12H10ClN2O5S. Na
EXACT_MASS  351.9897
MOL_WEIGHT  352.726
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01747  Furosemide type diuretic
             DG01748  Loop diuretic
              DG01747  Furosemide type diuretic
            Transporter substrate
             DG02920  ABCC4 substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
REMARK      ATC code: C03CA01
            Chemical structure group: DG00272
            Product (DG00272): D00331<JP/US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     loop diuretic
            Sulufonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
METABOLISM  Transporter: SLC22A6 [HSA:9356], SLC22A8 [HSA:9376], ABCC4 [HSA:10257]
INTERACTION  
DBLINKS     CAS: 41733-55-5
            PubChem: 96024692
            LigandBox: D07999
            NIKKAJI: J278.262F
ATOM        22
            1   C8y C    25.8300  -16.8700
            2   C8y C    24.5700  -17.5700
            3   C8x C    27.0200  -17.5700
            4   C6a C    25.8300  -15.4700
            5   C8x C    24.5700  -18.9700
            6   N1b N    23.3800  -16.8700
            7   C8y C    27.0200  -18.9700
            8   O6a O    24.6400  -14.7700
            9   O6a O    27.0200  -14.7700 #-
            10  C8y C    25.8300  -19.6700
            11  C1b C    22.1900  -17.5700
            12  S4a S    28.2100  -19.6700
            13  X   Cl   25.8300  -21.0700
            14  C8y C    21.0000  -16.8000
            15  N1a N    29.4700  -20.3700
            16  O3c O    27.5100  -20.8600
            17  O3c O    28.9800  -18.4800
            18  O2x O    21.0000  -15.4000
            19  C8x C    19.6700  -14.9800
            20  C8x C    18.8300  -16.1000
            21  C8x C    19.6700  -17.2900
            22  Z   Na   30.0300  -14.5600 #+
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   12  17 2
            17    7  10 1
            18   14  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   14  21 2
///
ENTRY       D08000                      Drug
NAME        Diethanolamine fusidate;
            Fusidic acid diolamine;
            Fucidin (TN)
FORMULA     C31H48O6. C4H11NO2
EXACT_MASS  621.4241
MOL_WEIGHT  621.8449
REMARK      ATC code: D06AX01 D09AA02 J01XC01 S01AA13
            Chemical structure group: DG00398
            Product (DG00398): D00213<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Steroid
INTERACTION  
DBLINKS     CAS: 16391-75-6
            PubChem: 96024693
            LigandBox: D08000
            NIKKAJI: J290.275C
ATOM        44
            1   C1x C    14.7000  -19.3200
            2   C1y C    14.7000  -20.7200
            3   C1y C    15.9600  -21.4200
            4   C1y C    17.1500  -20.7200
            5   C1z C    17.1500  -19.3200
            6   C1x C    15.9600  -18.6200
            7   C1x C    18.3400  -21.4200
            8   C1x C    19.6000  -20.7200
            9   C1z C    19.6000  -19.3200
            10  C1y C    18.3400  -18.6200
            11  C1z C    20.7900  -18.6200
            12  C1y C    20.7900  -17.2200
            13  C1x C    19.6000  -16.5200
            14  C1y C    18.3400  -17.2200
            15  C1x C    22.1200  -19.1100
            16  C1y C    22.9600  -17.9200
            17  C2y C    22.1200  -16.8000
            18  O1a O    13.5100  -21.4200
            19  C1a C    15.9600  -22.8200
            20  C1a C    19.6000  -18.2000
            21  C1a C    17.1500  -17.9200
            22  C1a C    20.7900  -20.0200
            23  O7a O    24.2900  -17.9200
            24  C2c C    22.1200  -15.1900
            25  C6a C    23.3800  -14.4900
            26  O6a O    24.5700  -15.1900
            27  C7a C    24.9900  -19.1800
            28  C1a C    26.3900  -19.1800
            29  O6a O    24.3600  -20.3700
            30  O6a O    23.3100  -13.0900
            31  C1b C    20.8600  -14.4900
            32  C1b C    19.6700  -15.1900
            33  C2b C    18.4800  -14.4900
            34  C2c C    17.2200  -15.1900
            35  C1a C    16.0300  -14.4900
            36  C1a C    17.2200  -16.5900
            37  O1a O    18.3400  -15.8200
            38  O1a O    29.5400  -20.5800
            39  C1b C    30.7524  -19.8800
            40  C1b C    31.9649  -20.5800
            41  N1b N    33.1773  -19.8800
            42  C1b C    34.3897  -20.5800
            43  C1b C    35.6022  -19.8800
            44  O1a O    36.8146  -20.5800
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    3  19 1 #Down
            23    9  20 1 #Down
            24    5  21 1 #Up
            25   11  22 1 #Up
            26   16  23 1 #Up
            27   17  24 2
            28   24  25 1
            29   25  26 1
            30   23  27 1
            31   27  28 1
            32   27  29 2
            33   25  30 2
            34   24  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   34  36 1
            40   14  37 1 #Down
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
///
ENTRY       D08001                      Drug
NAME        Furosemide diolamine;
            Furosemide diethanolamine salt;
            Nuriban (TN)
FORMULA     C12H11ClN2O5S. C4H11NO2
EXACT_MASS  435.0867
MOL_WEIGHT  435.8798
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01747  Furosemide type diuretic
             DG01748  Loop diuretic
              DG01747  Furosemide type diuretic
            Transporter substrate
             DG02920  ABCC4 substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
REMARK      ATC code: C03CA01
            Chemical structure group: DG00272
            Product (DG00272): D00331<JP/US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     loop diuretic
            Sulufonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
METABOLISM  Transporter: SLC22A6 [HSA:9356], SLC22A8 [HSA:9376], ABCC4 [HSA:10257]
INTERACTION  
DBLINKS     PubChem: 96024694
            LigandBox: D08001
ATOM        28
            1   C8y C    20.2300  -16.8700
            2   C8y C    18.9700  -17.5700
            3   C8x C    21.4200  -17.5700
            4   C6a C    20.2300  -15.4700
            5   C8x C    18.9700  -18.9700
            6   N1b N    17.7800  -16.8700
            7   C8y C    21.4200  -18.9700
            8   O6a O    19.0400  -14.7700
            9   O6a O    21.4200  -14.7700
            10  C8y C    20.2300  -19.6700
            11  C1b C    16.5900  -17.5700
            12  S4a S    22.6100  -19.6700
            13  X   Cl   20.2300  -21.0700
            14  C8y C    15.4000  -16.8000
            15  N1a N    23.8700  -20.3700
            16  O3c O    21.9100  -20.8600
            17  O3c O    23.3800  -18.4800
            18  O2x O    15.4000  -15.4000
            19  C8x C    14.0700  -14.9800
            20  C8x C    13.2300  -16.1000
            21  C8x C    14.0700  -17.2900
            22  O1a O    28.1400  -18.6200
            23  C1b C    29.3524  -17.9200
            24  C1b C    30.5649  -18.6200
            25  N1b N    31.7773  -17.9200
            26  C1b C    32.9897  -18.6200
            27  C1b C    34.2022  -17.9200
            28  O1a O    35.4146  -18.6200
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   12  17 2
            17    7  10 1
            18   14  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   14  21 2
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
///
ENTRY       D08002                      Drug
NAME        Fusafungine (INN);
            Locabiotal (TN)
SOURCE      Fusarium lateritium [TAX:5523]
REMARK      ATC code: R02AB03
EFFICACY    Antibiotic
DBLINKS     CAS: 1393-87-9
            PubChem: 96024695
            NIKKAJI: J14.338C
///
ENTRY       D08003                      Drug
NAME        Fusidic acid hemihydrate;
            Fucithalmic (TN)
FORMULA     (C31H48O6)2. H2O
EXACT_MASS  1050.7007
MOL_WEIGHT  1051.4337
REMARK      ATC code: D06AX01 D09AA02 J01XC01 S01AA13
            Chemical structure group: DG00398
            Product (DG00398): D00213<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Steroid
INTERACTION  
DBLINKS     PubChem: 96024696
            LigandBox: D08003
ATOM        75
            1   C1x C    18.9000  -19.3200
            2   C1y C    18.9000  -20.7200
            3   C1y C    20.1600  -21.4200
            4   C1y C    21.3500  -20.7200
            5   C1z C    21.3500  -19.3200
            6   C1x C    20.1600  -18.6200
            7   C1x C    22.5400  -21.4200
            8   C1x C    23.8000  -20.7200
            9   C1z C    23.8000  -19.3200
            10  C1y C    22.5400  -18.6200
            11  C1z C    24.9900  -18.6200
            12  C1y C    24.9900  -17.2200
            13  C1x C    23.8000  -16.5200
            14  C1y C    22.5400  -17.2200
            15  C1x C    26.3200  -19.1100
            16  C1y C    27.1600  -17.9200
            17  C2y C    26.3200  -16.8000
            18  O1a O    17.7100  -21.4200
            19  C1a C    20.1600  -22.8200
            20  C1a C    23.8000  -18.2000
            21  C1a C    21.3500  -17.9200
            22  C1a C    24.9900  -20.0200
            23  O7a O    28.4900  -17.9200
            24  C2c C    26.3200  -15.1900
            25  C6a C    27.5800  -14.4900
            26  O6a O    28.7700  -15.1900
            27  C7a C    29.1900  -19.1800
            28  C1a C    30.5900  -19.1800
            29  O6a O    28.5600  -20.3700
            30  O6a O    27.5100  -13.0900
            31  C1b C    25.0600  -14.4900
            32  C1b C    23.8700  -15.1900
            33  C2b C    22.6800  -14.4900
            34  C2c C    21.4200  -15.1900
            35  C1a C    20.2300  -14.4900
            36  C1a C    21.4200  -16.5900
            37  O1a O    22.5400  -15.8200
            38  O0  O    36.1200  -18.3400
            39  C1x C    18.9000  -19.3200
            40  C1y C    18.9000  -20.7200
            41  C1y C    20.1600  -21.4200
            42  C1y C    21.3500  -20.7200
            43  C1z C    21.3500  -19.3200
            44  C1x C    20.1600  -18.6200
            45  C1y C    22.5400  -18.6200
            46  C1z C    23.8000  -19.3200
            47  C1x C    23.8000  -20.7200
            48  C1x C    22.5400  -21.4200
            49  C1z C    24.9900  -18.6200
            50  C1y C    24.9900  -17.2200
            51  C1x C    23.8000  -16.5200
            52  C1y C    22.5400  -17.2200
            53  O1a O    22.5400  -15.8200
            54  C2y C    26.3200  -16.8000
            55  C1y C    27.1600  -17.9200
            56  C1x C    26.3200  -19.1100
            57  O7a O    28.4900  -17.9200
            58  C7a C    29.1900  -19.1800
            59  C1a C    30.5900  -19.1800
            60  O6a O    28.5600  -20.3700
            61  C2c C    26.3200  -15.1900
            62  C6a C    27.5800  -14.4900
            63  O6a O    28.7700  -15.1900
            64  O6a O    27.5100  -13.0900
            65  C1b C    25.0600  -14.4900
            66  C1b C    23.8700  -15.1900
            67  C2b C    22.6800  -14.4900
            68  C2c C    21.4200  -15.1900
            69  C1a C    20.2300  -14.4900
            70  C1a C    21.4200  -16.5900
            71  C1a C    24.9900  -20.0200
            72  C1a C    23.8000  -18.2000
            73  C1a C    21.3500  -17.9200
            74  C1a C    20.1600  -22.8200
            75  O1a O    17.7100  -21.4200
BOND        80
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    3  19 1 #Down
            23    9  20 1 #Down
            24    5  21 1 #Up
            25   11  22 1 #Up
            26   16  23 1 #Up
            27   17  24 2
            28   24  25 1
            29   25  26 1
            30   23  27 1
            31   27  28 1
            32   27  29 2
            33   25  30 2
            34   24  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   34  36 1
            40   14  37 1 #Down
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   39  44 1
            47   42  48 1
            48   48  47 1
            49   47  46 1
            50   46  45 1
            51   43  45 1
            52   46  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   45  52 1
            57   49  56 1
            58   56  55 1
            59   55  54 1
            60   50  54 1
            61   40  75 1 #Down
            62   41  74 1 #Down
            63   46  72 1 #Down
            64   43  73 1 #Up
            65   49  71 1 #Up
            66   55  57 1 #Up
            67   54  61 2
            68   61  62 1
            69   62  63 1
            70   57  58 1
            71   58  59 1
            72   58  60 2
            73   62  64 2
            74   61  65 1
            75   65  66 1
            76   66  67 1
            77   67  68 2
            78   68  69 1
            79   68  70 1
            80   52  53 1 #Down
BRACKET     1    15.7500  -23.8000   15.7500  -11.6200
            1    32.9000  -11.6200   32.9000  -23.8000
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  11  12  13  14  40  17
            1   16  15  26  30  31  32  27  28  29  33  34  35  36  37  38  39
            1   22  25  21  24  23  20  19  18
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            1   74  75  76  77  78  79  80  81
///
ENTRY       D08004                      Drug
NAME        Gabexate (INN)
FORMULA     C16H23N3O4
EXACT_MASS  321.1689
MOL_WEIGHT  321.3715
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
REMARK      Chemical structure group: DG01400
            Product (DG01400): D01672<JP>
EFFICACY    Anticoagulant, Proteolytic enzyme inhibitor
TARGET      KLKB1 [HSA:3818] [KO:K01324]
            KLK [HSA:3816 3817] [KO:K01325]
INTERACTION  
DBLINKS     CAS: 39492-01-8
            PubChem: 96024697
            LigandBox: D08004
            NIKKAJI: J22.697A
ATOM        23
            1   C8y C    21.7700  -18.0600
            2   O7a O    22.9600  -18.7600
            3   C7a C    24.1500  -18.0600
            4   C1b C    25.3400  -18.7600
            5   C1b C    26.6000  -18.0600
            6   C1b C    27.7900  -18.7600
            7   C1b C    28.9800  -18.0600
            8   C1b C    30.2400  -18.7600
            9   N1b N    31.4300  -18.0600
            10  C2c C    32.6200  -18.7600
            11  N1a N    33.8800  -18.0600
            12  N2a N    32.6200  -20.1600
            13  O6a O    24.1500  -16.6600
            14  C8x C    21.7700  -16.6600
            15  C8x C    20.5100  -15.9600
            16  C8y C    19.3200  -16.6600
            17  C8x C    19.3200  -18.0600
            18  C8x C    20.5100  -18.7600
            19  C7a C    18.1300  -15.9600
            20  O7a O    16.8700  -16.6600
            21  C1b C    15.6800  -15.9600
            22  C1a C    14.4900  -16.6600
            23  O6a O    18.1300  -14.5600
BOND        23
            1     6   7 1
            2     7   8 1
            3     3   4 1
            4     1  14 2
            5    14  15 1
            6    15  16 2
            7    16  17 1
            8    17  18 2
            9    18   1 1
            10    8   9 1
            11   16  19 1
            12    1   2 1
            13   19  20 1
            14    9  10 1
            15   20  21 1
            16    4   5 1
            17   21  22 1
            18   10  11 1
            19   19  23 2
            20   10  12 2
            21    5   6 1
            22    3  13 2
            23    2   3 1
///
ENTRY       D08005                      Drug
NAME        Gadofosveset (INN)
FORMULA     C33H38N3O14P. Gd. 3H
EXACT_MASS  892.1567
MOL_WEIGHT  891.9141
REMARK      ATC code: V08CA11
            Chemical structure group: DG01188
EFFICACY    Diagnostic aid (contrast medium, angiographic)
COMMENT     gadolinium-based MRI contrast agent
DBLINKS     CAS: 193901-90-5
            PubChem: 96024698
            LigandBox: D08005
ATOM        52
            1   Z   Gd   18.6900  -19.2500 #3+
            2   C6a C    17.5700  -15.8900
            3   O6a O    16.3100  -16.5900 #-
            4   O6a O    17.5700  -14.4900
            5   C1b C    18.9700  -15.8900
            6   O6a O    15.1200  -18.6900 #-
            7   C6a C    15.1200  -20.0900
            8   C1b C    15.8200  -21.2800
            9   C1b C    17.5700  -22.8900
            10  N1c N    18.7600  -22.1900
            11  O6a O    16.3800  -20.7900 #-
            12  C6a C    16.3800  -22.1900
            13  C1b C    20.0200  -22.8900
            14  C1b C    21.2100  -22.1900
            15  N1c N    21.2100  -20.7900
            16  C1b C    22.4000  -20.0900
            17  C1c C    22.4000  -18.6900
            18  N1c N    21.2100  -17.9900
            19  C1b C    21.2100  -16.5900
            20  C6a C    20.0200  -15.8900
            21  O6a O    18.7600  -16.5900 #-
            22  O6a O    13.7900  -20.4400
            23  O6a O    15.1200  -22.8900
            24  C1b C    22.4000  -21.4900
            25  C6a C    23.5900  -20.7900
            26  O6a O    24.7800  -21.4900
            27  O6a O    23.5900  -19.3900 #-
            28  O6a O    20.0200  -14.4900
            29  C1b C    23.5900  -17.9900
            30  O2b O    24.8500  -18.6900
            31  P1b P    26.0400  -17.9900
            32  O2b O    27.2300  -18.6900
            33  C1y C    28.4900  -17.9900
            34  C1x C    29.6800  -18.6900
            35  C1x C    30.8700  -17.9900
            36  C1z C    30.8700  -16.5900
            37  C1x C    29.6800  -15.8900
            38  C1x C    28.4900  -16.5900
            39  C8y C    31.5700  -15.4000
            40  C8y C    32.1300  -17.2900
            41  C8x C    32.9700  -15.4000
            42  C8x C    33.6700  -14.1400
            43  C8x C    32.9700  -12.9500
            44  C8x C    31.5700  -12.9500
            45  C8x C    30.8700  -14.1400
            46  C8x C    32.1300  -18.6900
            47  C8x C    33.3200  -19.3900
            48  C8x C    34.5100  -18.6900
            49  C8x C    34.5100  -17.2900
            50  C8x C    33.3200  -16.5900
            51  O1c O    26.0400  -16.5900 #-
            52  O1c O    26.0400  -19.3900
BOND        53
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     6   7 1
            5     7   8 1
            6     9  10 1
            7    11  12 1
            8     9  12 1
            9    10  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18    8  10 1
            19    7  22 2
            20   12  23 2
            21   15  24 1
            22   24  25 1
            23   25  26 2
            24   25  27 1
            25    5  18 1
            26   20  28 2
            27   17  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  38 1
            37   33  38 1
            38   36  39 1
            39   36  40 1
            40   39  41 2
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   39  45 1
            46   40  46 2
            47   46  47 1
            48   47  48 2
            49   48  49 1
            50   49  50 2
            51   40  50 1
            52   31  51 1
            53   31  52 2
///
ENTRY       D08006                      Drug
NAME        Gadopentetic acid (INN)
FORMULA     C14H18N3O10. Gd. 2H
EXACT_MASS  548.039
MOL_WEIGHT  547.5727
REMARK      ATC code: V08CA01
            Chemical structure group: DG01182
            Product (DG01182): D01707<US>
EFFICACY    Diagnostic aid (contrast medium, NMR-tonography)
DBLINKS     CAS: 80529-93-7
            PubChem: 96024699
            LigandBox: D08006
ATOM        28
            1   O6a O    19.6700  -11.9700 #-
            2   C6a C    20.6599  -10.9801
            3   O6a O    16.6600  -15.7500 #-
            4   C6a C    16.0901  -16.8099
            5   N1c N    21.9800  -18.4100
            6   C1b C    23.1924  -19.1100
            7   C1b C    24.4049  -18.4100
            8   N1c N    24.4049  -17.0100
            9   C1b C    25.6173  -16.3100
            10  C1b C    25.6173  -14.9100
            11  N1c N    24.4049  -14.2100
            12  C1b C    24.4049  -12.8100
            13  C6a C    23.1925  -12.1100
            14  O6a O    21.9800  -13.0200 #-
            15  O6a O    19.5551  -17.0100 #-
            16  C6a C    19.5551  -18.4100
            17  C1b C    20.7676  -19.1100
            18  O6a O    18.3240  -19.1210
            19  C1b C    25.6173  -17.7100
            20  C6a C    26.8298  -17.0100
            21  O6a O    26.8298  -15.7500 #-
            22  O6a O    28.0273  -17.7015
            23  C1b C    20.5800  -18.4100
            24  O6a O    14.6901  -16.8099
            25  C1b C    23.8350  -13.0101
            26  O6a O    20.6495   -9.5971
            27  O6a O    23.1783  -10.7114
            28  Z   Gd   20.2300  -15.1900 #3+
BOND        26
            1     1   2 1
            2     3   4 1
            3     5   6 1
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   15  16 1
            13   16  17 1
            14    5  17 1
            15   16  18 2
            16    8  19 1
            17   19  20 1
            18   20  21 1
            19   20  22 2
            20    5  23 1
            21    4  23 1
            22    4  24 2
            23   11  25 1
            24    2  25 1
            25    2  26 2
            26   13  27 2
///
ENTRY       D08007                      Drug
NAME        Gadoteric acid (INN);
            Artirem (TN)
FORMULA     C16H25N4O8. Gd
EXACT_MASS  559.0913
MOL_WEIGHT  558.6417
REMARK      ATC code: V08CA02
            Chemical structure group: DG01183
            Product (DG01183): D03355<JP/US>
EFFICACY    Diagnostic aid (contrast medium, NMR-tonography)
DBLINKS     CAS: 72573-82-1
            PubChem: 96024700
            ChEBI: 73732
            LigandBox: D08007
ATOM        29
            1   O6a O    18.2700  -19.3200 #-
            2   C6a C    18.9700  -20.5800
            3   C1b C    20.3700  -20.5800
            4   N1y N    21.0700  -19.3200
            5   C1b C    24.5700  -20.5800
            6   C6a C    25.9700  -20.5800
            7   O6a O    26.6700  -19.3900
            8   N1y N    23.8700  -19.3900
            9   N1y N    21.0700  -16.5200
            10  C1b C    20.3700  -15.3300
            11  C6a C    18.9700  -15.3300
            12  O6a O    18.2700  -16.5200 #-
            13  O6a O    26.6700  -16.5200 #-
            14  C6a C    25.9700  -15.3300
            15  C1b C    24.5700  -15.3300
            16  N1y N    23.8700  -16.5200
            17  C1x C    25.0600  -18.6900
            18  C1x C    25.0600  -17.2900
            19  C1x C    21.7700  -20.5800
            20  C1x C    23.1700  -20.5800
            21  C1x C    19.8100  -17.2200
            22  C1x C    19.8100  -18.6200
            23  C1x C    23.1700  -15.3300
            24  C1x C    21.7700  -15.3300
            25  O6a O    26.6700  -14.1400
            26  O6a O    26.6700  -21.7700
            27  O6a O    18.2700  -21.7700
            28  O6a O    18.2700  -14.1400
            29  Z   Gd   22.1900  -18.2000 #3+
BOND        28
            1    15  16 1
            2     3   4 1
            3     8  17 1
            4    17  18 1
            5    18  16 1
            6     1   2 1
            7     4  19 1
            8    19  20 1
            9    20   8 1
            10    9  10 1
            11   10  11 1
            12   21  22 1
            13   22   4 1
            14    9  21 1
            15   11  12 1
            16    2   3 1
            17   16  23 1
            18   23  24 1
            19   24   9 1
            20    5   6 1
            21   14  25 2
            22    6   7 1
            23    6  26 2
            24    8   5 1
            25    2  27 2
            26   13  14 1
            27   11  28 2
            28   14  15 1
///
ENTRY       D08008                      Drug
NAME        Gadoxetic acid (INN)
FORMULA     C23H28N3O11. 2H. Gd
EXACT_MASS  682.1121
MOL_WEIGHT  681.7478
REMARK      ATC code: V08CA10
            Chemical structure group: DG01187
            Product (DG01187): D04288<JP/US>
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     CAS: 135326-11-3
            PubChem: 96024701
            LigandBox: D08008
            NIKKAJI: J2.293.383C
ATOM        38
            1   Z   Gd   20.5100  -18.2000 #3+
            2   C6a C    19.3900  -14.8400
            3   O6a O    18.1300  -15.5400 #-
            4   O6a O    19.3900  -13.4400
            5   C1b C    20.7900  -14.8400
            6   O6a O    16.9400  -17.6400 #-
            7   C6a C    16.9400  -19.0400
            8   C1b C    17.6400  -20.2300
            9   C1b C    19.3900  -21.8400
            10  N1c N    20.5800  -21.1400
            11  O6a O    18.2000  -19.7400 #-
            12  C6a C    18.2000  -21.1400
            13  C1b C    21.8400  -21.8400
            14  C1b C    23.0300  -21.1400
            15  N1c N    23.0300  -19.7400
            16  C1b C    24.2200  -19.0400
            17  C1c C    24.2200  -17.6400
            18  N1c N    23.0300  -16.9400
            19  C1b C    23.0300  -15.5400
            20  C6a C    21.8400  -14.8400
            21  O6a O    20.5800  -15.5400 #-
            22  O6a O    15.6100  -19.3900
            23  O6a O    16.9400  -21.8400
            24  C1b C    24.2200  -20.4400
            25  C6a C    25.4100  -19.7400
            26  O6a O    26.6000  -20.4400
            27  O6a O    25.4100  -18.3400 #-
            28  O6a O    21.8400  -13.4400
            29  C1b C    25.4100  -16.9400
            30  C8y C    26.6700  -17.6400
            31  C8x C    26.6700  -19.0400
            32  C8x C    27.8600  -19.7400
            33  C8y C    29.0500  -19.0400
            34  C8x C    29.0500  -17.6400
            35  C8x C    27.8600  -16.9400
            36  O2a O    30.2400  -19.7400
            37  C1b C    31.5000  -19.0400
            38  C1a C    32.6900  -19.7400
BOND        37
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     6   7 1
            5     7   8 1
            6     9  10 1
            7    11  12 1
            8     9  12 1
            9    10  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18    8  10 1
            19    7  22 2
            20   12  23 2
            21   15  24 1
            22   24  25 1
            23   25  26 2
            24   25  27 1
            25    5  18 1
            26   20  28 2
            27   17  29 1
            28   29  30 1
            29   30  31 2
            30   31  32 1
            31   32  33 2
            32   33  34 1
            33   34  35 2
            34   30  35 1
            35   33  36 1
            36   36  37 1
            37   37  38 1
BRACKET     1    25.2700  -23.8700   25.2700  -22.1200
            1    27.0900  -22.1200   27.0900  -23.8700
            1  2
  ORIGINAL  1   39
  REPEAT    1   40
///
ENTRY       D08009                      Drug
NAME        Gallopamil (INN)
FORMULA     C28H40N2O5
EXACT_MASS  484.2937
MOL_WEIGHT  484.6276
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG01653  Antiarrhythmics
              DG01807  Phenylalkylamine derivative
REMARK      Same as: C13764
            ATC code: C08DA02
            Chemical structure group: DG00330
EFFICACY    Vasodilator, Calcium channel blocker
COMMENT     Phenylalkylamine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 16662-47-8
            PubChem: 96024702
            ChEBI: 34772
            LigandBox: D08009
            NIKKAJI: J13.326D
ATOM        35
            1   C1d C    20.5800  -16.5200
            2   C8y C    19.3200  -17.2200
            3   C1b C    21.7700  -17.2200
            4   C1c C    20.5800  -15.1200
            5   C8x C    18.1300  -16.5200
            6   C8x C    19.3200  -18.6200
            7   C1b C    22.9600  -16.5200
            8   C1a C    21.8400  -14.4200
            9   C1a C    19.3900  -14.4200
            10  C8y C    16.9400  -17.2200
            11  C8y C    18.1300  -19.3200
            12  C1b C    24.1500  -17.2200
            13  C8y C    16.9400  -18.6200
            14  O2a O    15.6800  -16.5200
            15  N1c N    25.4100  -16.5200
            16  O2a O    15.6800  -19.3200
            17  C1a C    14.4900  -17.2200
            18  C1b C    26.6000  -17.2200
            19  C1a C    25.4100  -15.1200
            20  C1a C    14.4900  -18.6200
            21  C1b C    27.8600  -16.5200
            22  C8y C    29.0500  -17.1500
            23  C8x C    30.2400  -16.4500
            24  C8x C    29.0500  -18.5500
            25  C8y C    31.4300  -17.1500
            26  C8x C    30.2400  -19.2500
            27  C8y C    31.4300  -18.5500
            28  O2a O    32.6900  -16.4500
            29  C1a C    33.8800  -17.1500
            30  O2a O    18.1300  -20.7200
            31  C1a C    16.9400  -21.4200
            32  O2a O    32.6900  -19.2500
            33  C1a C    33.8800  -18.5500
            34  C3b C    20.5800  -17.9200
            35  N3a N    20.5800  -19.3200
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   28  29 1
            29   11  13 1
            30   26  27 2
            31   11  30 1
            32   30  31 1
            33   27  32 1
            34   32  33 1
            35    1  34 1
            36   34  35 3
///
ENTRY       D08010                      Drug
NAME        Ganirelix (INN);
            Orgalutran (TN)
FORMULA     C80H113ClN18O13
EXACT_MASS  1568.8423
MOL_WEIGHT  1570.319
REMARK      ATC code: H01CC01
            Chemical structure group: DG00504
            Product (DG00504): D04302<JP/US>
EFFICACY    Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 124904-93-4
            PubChem: 96024703
            LigandBox: D08010
            NIKKAJI: J419.572H
ATOM        112
            1   C8x C     3.2200  -19.1100
            2   C8x C     3.2200  -20.5100
            3   C8x C     4.4100  -21.2100
            4   C8y C     5.6000  -20.5100
            5   C8y C     5.6000  -19.1100
            6   C8x C     4.4100  -18.4100
            7   C8x C     6.7900  -21.2100
            8   C8x C     7.9800  -20.5100
            9   C8y C     7.9800  -19.1100
            10  C8x C     6.7900  -18.4100
            11  N1b N    10.3600  -20.8600
            12  C1c C    10.3600  -19.1100
            13  C1b C     9.1700  -18.4100
            14  C5a C    11.5500  -21.5600
            15  N1b N    12.7400  -19.1100
            16  C5a C    11.5500  -18.4100
            17  O5a O    15.1200  -20.5100
            18  C5a C    15.1200  -19.1100
            19  C1c C    13.9300  -18.4100
            20  C1b C    17.5700  -20.6500
            21  C1c C    17.5700  -19.1100
            22  N1b N    16.3800  -18.4100
            23  N1b N    19.9500  -19.1100
            24  C5a C    18.7600  -18.4100
            25  O5a O    22.3300  -20.5100
            26  C5a C    22.3300  -19.1100
            27  C1c C    21.1400  -18.4100
            28  C1b C    24.7100  -20.5800
            29  C1c C    24.7100  -19.1100
            30  N1b N    23.5200  -18.4100
            31  O5a O    11.5500  -17.0800
            32  C1b C    13.9300  -15.9600
            33  O5a O    18.7600  -17.0800
            34  N1b N    27.0900  -19.1100
            35  C5a C    25.9000  -18.4100
            36  O5a O    29.4700  -20.5100
            37  C5a C    29.4700  -19.1100
            38  C1c C    28.2800  -18.4100
            39  C1b C    31.9200  -20.8600
            40  C1c C    31.9200  -19.1100
            41  N1b N    30.7300  -18.4100
            42  N1b N    34.3000  -19.1100
            43  C5a C    33.1100  -18.4100
            44  O5a O    36.6800  -20.5100
            45  C5a C    36.6800  -19.1100
            46  C1c C    35.4900  -18.4100
            47  O5a O    25.9000  -17.0800
            48  O5a O    33.1100  -17.0800
            49  N1y N    37.8700  -18.4100
            50  C1y C    38.9200  -19.2500
            51  C1x C    40.0400  -18.4800
            52  C1x C    39.6900  -17.1500
            53  C1x C    38.3600  -17.1500
            54  C1a C    12.7400  -20.8600
            55  O5a O    11.5500  -22.8900
            56  C8y C    12.7400  -15.2600
            57  C8x C    12.7400  -13.8600
            58  C8x C    11.5500  -13.1600
            59  C8y C    10.3600  -13.8600
            60  C8x C    10.3600  -15.2600
            61  C8x C    11.5500  -15.9600
            62  X   Cl    9.1700  -13.1600
            63  C5a C    38.9200  -20.6500
            64  O5a O    37.7300  -21.3500
            65  N1b N    40.1800  -21.3500
            66  C1c C    41.3700  -20.6500
            67  C5a C    42.4900  -21.3500
            68  N1a N    43.6800  -20.6500
            69  O5a O    42.4900  -22.6800
            70  C1a C    41.3700  -19.2500
            71  C1c C    33.1100  -21.5600
            72  C1a C    34.3000  -20.8600
            73  C1a C    33.1100  -22.8900
            74  C8y C    25.9000  -21.2800
            75  C8x C    25.9000  -22.6100
            76  C8x C    27.0900  -23.3100
            77  C8y C    28.3500  -22.6100
            78  C8x C    28.3500  -21.2800
            79  C8x C    27.0900  -20.5800
            80  O1a O    29.5400  -23.3100
            81  C8y C    18.7600  -21.3500
            82  C8x C    18.7600  -22.6800
            83  C8x C    19.9500  -23.3800
            84  C8x C    21.1400  -22.6800
            85  N5x N    21.1400  -21.3500
            86  C8x C    19.9500  -20.6500
            87  C1b C    28.2800  -15.3300
            88  C1b C    27.0900  -14.6300
            89  C1b C    21.1400  -17.0100
            90  O1a O    22.4000  -16.3100
            91  C1b C    35.4900  -16.6600
            92  C1b C    36.7500  -15.9600
            93  C1b C    25.9000  -15.3300
            94  C1b C    24.7100  -14.6300
            95  N2b N    23.5200  -15.3300
            96  C2c C    22.3300  -14.6300
            97  N1b N    21.1400  -15.3300
            98  N1b N    22.3300  -13.2300
            99  C1b C    19.9500  -14.6300
            100 C1a C    18.7600  -15.3300
            101 C1b C    21.1400  -12.5300
            102 C1a C    19.9500  -13.2300
            103 C1b C    37.9400  -16.6600
            104 C1b C    39.1300  -15.9600
            105 N2b N    40.3200  -16.6600
            106 C2c C    41.5100  -15.9600
            107 N1b N    42.7000  -16.6600
            108 C1b C    43.8900  -15.9600
            109 C1a C    45.0800  -16.6600
            110 N1b N    41.5100  -14.5600
            111 C1b C    42.7000  -13.8600
            112 C1a C    43.8900  -14.5600
BOND        117
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   12  11 1 #Down
            13   12  13 1
            14    9  13 1
            15   11  14 1
            16   15  16 1
            17   12  16 1
            18   17  18 2
            19   18  19 1
            20   15  19 1
            21   21  20 1 #Up
            22   21  22 1
            23   18  22 1
            24   23  24 1
            25   21  24 1
            26   25  26 2
            27   26  27 1
            28   23  27 1
            29   29  28 1 #Down
            30   29  30 1
            31   26  30 1
            32   16  31 2
            33   19  32 1 #Down
            34   24  33 2
            35   34  35 1
            36   29  35 1
            37   36  37 2
            38   37  38 1
            39   34  38 1
            40   40  39 1 #Down
            41   40  41 1
            42   37  41 1
            43   42  43 1
            44   40  43 1
            45   44  45 2
            46   45  46 1
            47   42  46 1
            48   35  47 2
            49   43  48 2
            50   45  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   49  53 1
            56   14  54 1
            57   14  55 2
            58   32  56 1
            59   56  57 2
            60   57  58 1
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   56  61 1
            65   59  62 1
            66   50  63 1 #Up
            67   63  64 2
            68   63  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   67  69 2
            73   66  70 1 #Down
            74   39  71 1
            75   71  72 1
            76   71  73 1
            77   28  74 1
            78   74  75 2
            79   75  76 1
            80   76  77 2
            81   77  78 1
            82   78  79 2
            83   74  79 1
            84   77  80 1
            85   20  81 1
            86   81  82 2
            87   82  83 1
            88   83  84 2
            89   84  85 1
            90   85  86 2
            91   81  86 1
            92   38  87 1 #Down
            93   87  88 1
            94   27  89 1 #Up
            95   89  90 1
            96   46  91 1 #Up
            97   91  92 1
            98   88  93 1
            99   93  94 1
            100  94  95 1
            101  95  96 2
            102  96  97 1
            103  96  98 1
            104  97  99 1
            105  99 100 1
            106  98 101 1
            107 101 102 1
            108  92 103 1
            109 103 104 1
            110 104 105 1
            111 105 106 2
            112 106 107 1
            113 107 108 1
            114 108 109 1
            115 106 110 1
            116 110 111 1
            117 111 112 1
///
ENTRY       D08011                      Drug
NAME        Gatifloxacin (INN);
            Gatifloxacin anhydrous;
            Gatifloxacin (TN);
            Zymer (TN)
FORMULA     C19H22FN3O4
EXACT_MASS  375.1594
MOL_WEIGHT  375.3941
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C07661
            ATC code: J01MA16 S01AE06
            Chemical structure group: DG00628
            Product (DG00628): D08011<US> D00589<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Bacterial conjunctivitis [DS:H01366]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 160738-57-8
            PubChem: 96024704
            ChEBI: 5280
            LigandBox: D08011
ATOM        27
            1   C8y C    24.7800  -17.5700
            2   N4y N    25.9700  -18.2700
            3   C8y C    24.7800  -16.1700
            4   C8y C    23.5900  -18.2700
            5   C1y C    25.9700  -19.6700
            6   C8x C    27.1600  -17.5000
            7   C8y C    25.9700  -15.4700
            8   C8x C    23.5200  -15.4700
            9   C8y C    22.3300  -17.5700
            10  O2a O    23.5900  -19.6700
            11  C1x C    26.6700  -20.8600
            12  C1x C    25.2700  -20.8600
            13  C8y C    27.1600  -16.1000
            14  O5x O    25.9700  -14.0700
            15  C8y C    22.3300  -16.1700
            16  N1y N    21.2100  -18.3400
            17  C1a C    22.6100  -20.6500
            18  C6a C    28.4200  -15.4000
            19  X   F    21.1400  -15.4700
            20  C1x C    21.2100  -19.7400
            21  C1x C    20.0200  -17.6400
            22  O6a O    29.6100  -16.1700
            23  O6a O    28.4200  -14.0000
            24  C1y C    20.0200  -20.4400
            25  C1x C    18.7600  -18.3400
            26  N1x N    18.7600  -19.7400
            27  C1a C    20.0200  -21.8400
BOND        30
            1     9  15 2
            2    11  12 1
            3    25  26 1
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    4  10 1
            13    5  11 1
            14    5  12 1
            15    6  13 2
            16    7  14 2
            17    8  15 1
            18    9  16 1
            19   10  17 1
            20   13  18 1
            21   15  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 2
            26   20  24 1
            27   21  25 1
            28   24  26 1
            29   24  27 1
            30    7  13 1
///
ENTRY       D08012                      Drug
NAME        Gemifloxacin (INN);
            Factiv (TN)
FORMULA     C18H20FN5O4
EXACT_MASS  389.1499
MOL_WEIGHT  389.3809
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA15
            Chemical structure group: DG00627
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 204519-64-2
            PubChem: 96024705
            ChEBI: 101853
            LigandBox: D08012
ATOM        28
            1   C8y C    26.3900  -16.3800
            2   C8y C    26.3900  -17.7800
            3   N4y N    27.5800  -18.4800
            4   C8x C    28.7700  -17.7800
            5   C8y C    28.7700  -16.3800
            6   C8y C    27.5800  -15.6800
            7   C8x C    25.1300  -15.6800
            8   C8y C    23.9400  -16.3800
            9   C8y C    23.9400  -17.7800
            10  N5x N    25.1300  -18.4800
            11  C6a C    30.0300  -15.6800
            12  O6a O    31.2200  -16.3800
            13  O6a O    30.0300  -14.2800
            14  O5x O    27.5800  -14.2800
            15  X   F    22.7500  -15.6800
            16  N1y N    22.7500  -18.4800
            17  C1y C    27.5800  -19.8800
            18  C1x C    26.8800  -21.0700
            19  C1x C    28.2800  -21.0700
            20  C1x C    21.4200  -18.0600
            21  C2y C    20.5800  -19.1800
            22  C1y C    21.4200  -20.3000
            23  C1x C    22.7500  -19.8800
            24  C1b C    21.0000  -21.6300
            25  N2b N    19.1800  -19.1800
            26  O2a O    18.4800  -17.9900
            27  C1a C    17.0800  -17.9900
            28  N1a N    19.6000  -21.6300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14   11  13 2
            15    6  14 2
            16    8  15 1
            17    9  16 1
            18    3  17 1
            19   17  18 1
            20   17  19 1
            21   19  18 1
            22   16  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   16  23 1
            27   22  24 1
            28   21  25 2
            29   25  26 1
            30   26  27 1
            31   24  28 1
///
ENTRY       D08013                      Drug
NAME        Gentamicin (BAN);
            Gentamicin (TN)
FORMULA     C21H43N5O7
EXACT_MASS  477.3162
MOL_WEIGHT  477.5954
SOURCE      Micromonospora echinospora [TAX:1877]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: D06AX07 J01GB03 S01AA11 S02AA14 S03AA06
            Chemical structure group: DG00401
            Product (DG00401): D01063<JP/US>
            Product (mixture): D10302<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1403-66-3
            PubChem: 96024706
            LigandBox: D08013
            NIKKAJI: J4.074F
ATOM        33
            1   C1y C    25.4100  -17.7100
            2   C1y C    23.3800  -18.3400
            3   O2a O    25.6900  -18.7600
            4   C1y C    26.6000  -18.1300
            5   C1y C    22.6100  -17.3600
            6   O1a O    22.5400  -19.1100
            7   C1y C    25.9700  -19.8100
            8   C1x C    25.5500  -17.0800
            9   N1a N    27.5100  -17.5700
            10  O2a O    21.7000  -17.8500
            11  C1y C    23.8700  -17.7100
            12  C1y C    26.6700  -20.7900
            13  O2x O    27.4400  -19.8100
            14  C1y C    21.4200  -16.8000
            15  N1a N    24.2900  -16.2400
            16  C1y C    28.7700  -20.2300
            17  O1a O    25.9000  -21.5600
            18  C1x C    28.9800  -19.3200
            19  O2x O    20.9300  -15.4700
            20  C1y C    20.1600  -16.3800
            21  C1z C    29.9600  -20.6500
            22  N1b N    28.4900  -21.4900
            23  C1y C    18.6200  -16.3800
            24  C1x C    18.1300  -17.0100
            25  N1a N    19.8800  -17.5700
            26  C1a C    30.8700  -20.0900
            27  O1a O    30.5200  -21.5600
            28  C1a C    29.5400  -22.6100
            29  C1x C    17.4300  -16.0300
            30  C1c C    18.8300  -14.7700
            31  N1b N    19.8800  -14.4900
            32  C1a C    18.0600  -14.0000
            33  C1a C    20.4400  -13.2300
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   16  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   23  30 1
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33    8  11 1
            34   18  21 1
            35   24  29 1
///
ENTRY       D08014                      Drug
NAME        Glaucine;
            Tusidil (TN)
FORMULA     C21H25NO4
EXACT_MASS  355.1784
MOL_WEIGHT  355.4275
REMARK      Same as: C09446
            Chemical structure group: DG02011
EFFICACY    Antitussive
DBLINKS     CAS: 475-81-0
            PubChem: 96024707
            ChEBI: 5373
            PDB-CCD: 08V
            LigandBox: D08014
            NIKKAJI: J12.036G
ATOM        26
            1   C8y C    23.5900  -16.1700
            2   C8y C    24.7800  -15.4700
            3   C8y C    23.5900  -17.5700
            4   C8y C    22.3300  -15.4700
            5   C1y C    25.9700  -16.1700
            6   C8y C    24.7800  -14.0700
            7   C8y C    24.7800  -18.2700
            8   C8x C    22.4000  -18.2700
            9   C8y C    22.3300  -14.0700
            10  O2a O    21.1400  -16.1700
            11  C1x C    25.9700  -17.5700
            12  N1y N    27.2300  -15.4700
            13  C8x C    23.5900  -13.3700
            14  C1x C    26.0400  -13.3700
            15  C8x C    24.7800  -19.6700
            16  C8y C    22.4000  -19.6700
            17  O2a O    21.1400  -13.3700
            18  C1a C    19.9500  -15.4700
            19  C1x C    27.2300  -14.0700
            20  C1a C    28.4200  -16.1700
            21  C8y C    23.5900  -20.3700
            22  O2a O    21.1400  -20.3700
            23  C1a C    19.8800  -14.0700
            24  O2a O    23.5900  -21.7700
            25  C1a C    19.9500  -19.6700
            26  C1a C    22.3300  -22.4700
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26    9  13 1
            27   14  19 1
            28   16  21 1
            29   24  26 1
///
ENTRY       D08015                      Drug
NAME        Ferrous succinate;
            Ferplex (TN)
FORMULA     C4H4O4. Fe
EXACT_MASS  171.9459
MOL_WEIGHT  171.9172
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AA06
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 10030-90-7
            PubChem: 96024708
            LigandBox: D08015
            NIKKAJI: J62.812C
ATOM        9
            1   C1b C    13.6500  -15.8900
            2   C1b C    13.6500  -17.2900
            3   C6a C    14.8624  -17.9900
            4   O6a O    16.0749  -17.2900 #-
            5   O6a O    16.0749  -15.8900 #-
            6   C6a C    14.8624  -15.1900
            7   O6a O    14.8624  -13.7902
            8   O6a O    14.8624  -19.3898
            9   Z   Fe   18.3400  -16.6600 #2+
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   6 1
            5     1   6 1
            6     6   7 2
            7     3   8 2
///
ENTRY       D08016                      Drug
NAME        Ferrous sulfate glycine;
            Ferro sanol (TN)
FORMULA     SO4. (C2H4NO2)2. 2H. Fe
EXACT_MASS  301.9507
MOL_WEIGHT  302.0408
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AA01
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 14729-84-1
            PubChem: 96024709
            LigandBox: D08016
            NIKKAJI: J369.082B
ATOM        16
            1   Z   Fe   21.9984  -15.9813 #2+
            2   O1d O    21.5760  -14.2211 #-
            3   O1d O    20.1679  -15.6293 #-
            4   S4a S    20.1679  -14.2211
            5   O1d O    20.1679  -12.8130
            6   O1d O    18.7597  -14.2211
            7   O6a O    22.2097  -18.0935 #-
            8   C6a C    23.4291  -18.7976
            9   C1b C    24.6316  -18.1032
            10  N1a N    25.8259  -18.7927
            11  O6a O    23.4292  -20.2056
            12  O6a O    24.7443  -15.8405 #-
            13  C6a C    25.9638  -15.1364
            14  C1b C    27.1663  -15.8308
            15  N1a N    28.3606  -15.1413
            16  O6a O    25.9639  -13.7285
BOND        12
            1     3   4 1
            2     2   4 1
            3     4   5 2
            4     4   6 2
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8     8  11 2
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   13  16 2
BRACKET     1    26.6700  -23.0300   26.6700  -21.2800
            1    28.9100  -21.2800   28.9100  -23.0300
            1  2
  ORIGINAL  1   17
  REPEAT    1   18
///
ENTRY       D08017                      Drug
NAME        Flucloxacillin magnesium;
            Floxapen (TN)
FORMULA     (C19H16ClFN3O5S)2. Mg
EXACT_MASS  928.0817
MOL_WEIGHT  930.0327
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      ATC code: J01CF05
            Chemical structure group: DG00543
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 96024710
            LigandBox: D08017
ATOM        61
            1   C1y C    19.0400   -9.8000
            2   C5x C    19.0400  -11.1300
            3   N1y N    20.3700  -11.1300
            4   C1y C    20.3700   -9.8000
            5   C1y C    21.7000  -11.5500
            6   C1z C    22.4700  -10.5000
            7   S2x S    21.7000   -9.3800
            8   C1a C    23.4500  -11.4100
            9   C1a C    23.4500   -9.5200
            10  C6a C    22.1200  -12.9500
            11  O6a O    21.5600  -14.2100 #-
            12  N1b N    17.8500   -9.1000
            13  C5a C    16.6600   -9.8000
            14  O5a O    16.6600  -11.1300
            15  C8y C    15.4700   -9.1000
            16  C8y C    15.4700   -7.7700
            17  O2x O    14.1400   -7.3500
            18  N5x N    13.3700   -8.4000
            19  C8y C    14.1400   -9.5200
            20  C8y C    14.1400  -12.1100
            21  C8y C    13.0200  -12.8100
            22  C8x C    13.0200  -14.1400
            23  C8x C    14.1400  -14.8400
            24  C8x C    15.3300  -14.1400
            25  C8y C    15.3300  -12.8100
            26  C1a C    16.5900   -6.9300
            27  X   Cl   11.8300  -12.1100
            28  X   F    16.5200  -12.1100
            29  O5x O    17.9101  -13.1699
            30  O6a O    23.4997  -13.1877
            31  C5x C    19.2500  -20.1600
            32  C1y C    19.2500  -21.5600
            33  C1y C    20.6500  -21.5600
            34  N1y N    20.6500  -20.1600
            35  S2x S    21.9815  -21.9926
            36  C1z C    22.8044  -20.8600
            37  C1y C    21.9815  -19.7274
            38  C1a C    23.7943  -19.8701
            39  C1a C    23.7943  -21.8499
            40  C6a C    22.4103  -18.4078
            41  O6a O    21.6801  -17.1535 #-
            42  O6a O    23.7694  -18.1189
            43  N1b N    18.0376  -22.2600
            44  C5a C    16.8421  -21.5696
            45  O5a O    16.8420  -20.1603
            46  C8y C    15.5929  -22.1634
            47  C8y C    14.2841  -21.7422
            48  N5x N    13.4791  -22.8569
            49  O2x O    14.2904  -23.9669
            50  C8y C    15.5968  -23.5383
            51  C1a C    16.7316  -24.3578
            52  C8y C    14.2841  -19.1522
            53  C8y C    15.4814  -18.4613
            54  C8x C    15.4817  -17.0613
            55  C8x C    14.2694  -16.3610
            56  C8x C    13.0720  -17.0520
            57  C8y C    13.0718  -18.4520
            58  X   F    16.6931  -19.1612
            59  X   Cl   11.8612  -19.1508
            60  O5x O    18.1201  -17.9801
            61  Z   Mg   18.9000  -15.5400 #2+
BOND        66
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13    1  12 1 #Up
            14   12  13 1
            15   13  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   16  26 1
            30   21  27 1
            31   25  28 1
            32    2  29 2
            33   10  30 2
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   31  34 1
            38   33  35 1
            39   35  36 1
            40   36  37 1
            41   34  37 1
            42   36  38 1
            43   36  39 1
            44   37  40 1 #Up
            45   40  41 1
            46   40  42 2
            47   32  43 1 #Down
            48   43  44 1
            49   44  45 2
            50   46  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 1
            54   46  50 2
            55   44  46 1
            56   50  51 1
            57   47  52 1
            58   52  53 2
            59   53  54 1
            60   54  55 2
            61   55  56 1
            62   56  57 2
            63   52  57 1
            64   53  58 1
            65   57  59 1
            66   31  60 2
///
ENTRY       D08018                      Drug
NAME        Gadobenic acid (INN);
            Multihance (TN)
FORMULA     C22H26N3O11. 2H. Gd
EXACT_MASS  668.0965
MOL_WEIGHT  667.7212
REMARK      ATC code: V08CA08
            Chemical structure group: DG01186
            Product (DG01186): D04283<US>
EFFICACY    Diagnostic aid (paramagnetic)
DBLINKS     CAS: 113662-23-0
            PubChem: 96024711
            LigandBox: D08018
ATOM        37
            1   Z   Gd   23.0300  -18.9700 #3+
            2   O6a O    23.2400  -16.4500 #-
            3   C6a C    22.4700  -15.4700
            4   O6a O    21.2100  -16.1700 #-
            5   O6a O    22.4700  -14.0700
            6   C1b C    23.8700  -15.4700
            7   O6a O    20.0200  -18.2700 #-
            8   C6a C    20.0200  -19.6700
            9   C1b C    20.7200  -20.8600
            10  C1b C    22.4700  -22.4700
            11  N1c N    23.6600  -21.7700
            12  C1b C    24.9200  -22.4700
            13  C1b C    26.1100  -21.7700
            14  N1c N    26.1100  -20.3700
            15  C1b C    27.3000  -19.6700
            16  C1b C    27.3000  -18.2700
            17  N1c N    26.1100  -17.5700
            18  C1c C    26.1100  -16.1700
            19  O6a O    18.6900  -20.0200
            20  C1b C    27.3000  -21.0700
            21  C6a C    28.4900  -20.3700
            22  O6a O    29.6800  -21.0700
            23  O6a O    28.4900  -18.9700 #-
            24  C6a C    21.2519  -21.7799
            25  O6a O    21.2800  -20.2300 #-
            26  O6a O    20.0609  -22.4583
            27  C6a C    25.1201  -15.1801
            28  O6a O    25.1118  -13.7953
            29  C1b C    27.2634  -15.4942
            30  O2a O    28.4814  -16.3214
            31  C1b C    29.6938  -15.6214
            32  C8y C    30.9062  -16.3214
            33  C8x C    30.9065  -17.7096
            34  C8x C    32.1191  -18.4094
            35  C8x C    33.3314  -17.7091
            36  C8x C    33.3311  -16.3209
            37  C8x C    32.1185  -15.6212
BOND        36
            1     3   4 1
            2     3   5 2
            3     3   6 1
            4     7   8 1
            5     8   9 1
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14    9  11 1
            15    8  19 2
            16   14  20 1
            17   20  21 1
            18   21  22 2
            19   21  23 1
            20    6  17 1
            21   10  24 1
            22   24  25 1
            23   24  26 2
            24   18  27 1
            25    2  27 1
            26   27  28 2
            27   18  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 2
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   32  37 1
BRACKET     1    26.2500  -25.6200   26.2500  -24.2900
            1    27.9300  -24.2900   27.9300  -25.6200
            1  2
  ORIGINAL  1   38
  REPEAT    1   39
///
ENTRY       D08019                      Drug
NAME        Glaucine hydrobromide;
            Glauvent (TN)
FORMULA     C21H25NO4. HBr
EXACT_MASS  435.1045
MOL_WEIGHT  436.3394
REMARK      Chemical structure group: DG02011
EFFICACY    Antitussive
DBLINKS     CAS: 5996-06-5
            PubChem: 96024712
            LigandBox: D08019
ATOM        27
            1   C8y C    22.5765  -21.0470
            2   C8y C    23.7648  -20.3480
            3   C8y C    22.5765  -22.4450
            4   C8y C    21.3183  -20.3480
            5   C1y C    24.9531  -21.0470
            6   C8y C    23.7648  -18.9500
            7   C8y C    23.7648  -23.1441
            8   C8x C    21.3882  -23.1441
            9   C8y C    21.3183  -18.9500
            10  O2a O    20.1300  -21.0470
            11  C1x C    24.9531  -22.4450
            12  N1y N    26.2113  -20.3480
            13  C8x C    22.5765  -18.2510
            14  C1x C    25.0230  -18.2510
            15  C8x C    23.7648  -24.5421
            16  C8y C    21.3882  -24.5421
            17  O2a O    20.1300  -18.2510
            18  C1a C    18.9417  -20.3480
            19  C1x C    26.2113  -18.9500
            20  C1a C    27.3996  -21.0470
            21  C8y C    22.5765  -25.2411
            22  O2a O    20.1300  -25.2411
            23  C1a C    18.8718  -18.9500
            24  O2a O    22.5765  -26.6391
            25  C1a C    18.9417  -24.5421
            26  C1a C    21.3183  -27.3381
            27  X   Br   27.8883  -25.3089
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26    9  13 1
            27   14  19 1
            28   16  21 1
            29   24  26 1
///
ENTRY       D08020                      Drug
NAME        Lorcainide (INN)
FORMULA     C22H27ClN2O
EXACT_MASS  370.1812
MOL_WEIGHT  370.9156
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
REMARK      ATC code: C01BC07
            Chemical structure group: DG00202
EFFICACY    Antiarrhythmic
INTERACTION  
DBLINKS     CAS: 59729-31-6
            PubChem: 96024713
            LigandBox: D08020
            NIKKAJI: J18.310E
ATOM        26
            1   C8x C    16.3100  -13.7200
            2   C8x C    16.3100  -15.1200
            3   C8y C    17.5224  -15.8200
            4   C8x C    18.7349  -15.1200
            5   C8x C    18.7349  -13.7200
            6   C8y C    17.5224  -13.0200
            7   X   Cl   17.5224  -11.6202
            8   N1c N    17.5224  -17.2198
            9   C5a C    16.2932  -17.9297
            10  C1b C    15.0892  -17.2346
            11  O5a O    16.2934  -19.3199
            12  C8y C    13.9063  -17.9177
            13  C8x C    12.7127  -17.2285
            14  C8x C    11.5002  -17.9285
            15  C8x C    11.5002  -19.3285
            16  C8x C    12.6937  -20.0177
            17  C8x C    13.9062  -19.3177
            18  C1y C    18.7180  -17.9102
            19  C1x C    18.7181  -19.3197
            20  C1x C    19.9306  -20.0196
            21  N1y N    21.1430  -19.3195
            22  C1x C    21.1429  -17.9100
            23  C1x C    19.9304  -17.2101
            24  C1c C    22.3534  -20.0183
            25  C1a C    23.5474  -19.3286
            26  C1a C    22.3537  -21.4198
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 1
///
ENTRY       D08021                      Drug
NAME        Glucametacin (INN);
            Glucametan (TN)
FORMULA     C25H27ClN2O8
EXACT_MASS  518.1456
MOL_WEIGHT  518.9435
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic
INTERACTION  
DBLINKS     CAS: 52443-21-7
            PubChem: 96024714
            LigandBox: D08021
            NIKKAJI: J9.932E
ATOM        36
            1   C8y C    11.1984  -19.6145
            2   C8x C    10.2747  -20.6665
            3   C8x C    10.7238  -21.9924
            4   C8y C    12.0968  -22.2665
            5   C8y C    13.0206  -21.2145
            6   C8x C    12.5713  -19.8884
            7   N4y N    12.8119  -23.4701
            8   C8y C    14.2475  -23.0920
            9   C8y C    14.3065  -21.7680
            10  C5a C    12.2604  -24.7515
            11  C1a C    15.2075  -24.0664
            12  C1b C    15.5059  -21.0554
            13  C5a C    16.7359  -21.7452
            14  N1b N    17.9296  -21.0365
            15  C1c C    19.1684  -21.7315
            16  O5a O    16.7534  -23.1841
            17  C4a C    19.1861  -23.1751
            18  C1c C    20.3582  -21.0256
            19  O4a O    17.9728  -23.8958
            20  C1c C    21.5987  -21.7219
            21  O1a O    20.3419  -19.6532
            22  O1a O    21.6160  -23.1663
            23  C1c C    22.7880  -21.0166
            24  C1b C    24.0285  -21.7133
            25  O1a O    22.7720  -19.6443
            26  O1a O    25.2245  -21.0035
            27  O5a O    10.8559  -24.7688
            28  C8y C    13.0475  -25.9307
            29  C8x C    12.3783  -27.1443
            30  C8x C    13.1026  -28.3424
            31  C8y C    14.5023  -28.3842
            32  C8x C    15.1701  -27.1018
            33  C8x C    14.4458  -25.9037
            34  X   Cl   15.1926  -29.5609
            35  O2a O    10.7449  -18.2760
            36  C1a C     9.3372  -17.9952
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12    8  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 2
            18   15  17 1
            19   15  18 1
            20   17  19 2
            21   18  20 1
            22   18  21 1 #Up
            23   20  22 1 #Up
            24   20  23 1
            25   23  24 1
            26   23  25 1 #Down
            27   24  26 1
            28   10  27 2
            29   10  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   31  34 1
            37    1  35 1
            38   35  36 1
///
ENTRY       D08022                      Drug
NAME        Glucosamine hydrochloride;
            Artrox (TN)
FORMULA     C6H13NO5. HCl
EXACT_MASS  215.0561
MOL_WEIGHT  215.6321
REMARK      ATC code: M01AX05
            Chemical structure group: DG00760
EFFICACY    Antirheumatic
DBLINKS     CAS: 66-84-2
            PubChem: 96024715
            LigandBox: D08022
            NIKKAJI: J237.204E
ATOM        13
            1   C4a C    12.4600  -17.2200
            2   C1c C    13.6724  -16.5200
            3   C1c C    14.8849  -17.2200
            4   C1c C    16.0973  -16.5200
            5   C1c C    17.3097  -17.2200
            6   C1b C    18.5222  -16.5200
            7   O1a O    19.7346  -17.2200
            8   N1a N    13.6724  -15.1202
            9   O1a O    16.0973  -15.1200
            10  O1a O    14.8849  -18.6198
            11  O1a O    17.3097  -18.6199
            12  O4a O    11.2476  -16.5200
            13  X   Cl   14.7000  -12.6000
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1 #Down
            8     4   9 1 #Down
            9     3  10 1 #Down
            10    5  11 1 #Up
            11    1  12 2
///
ENTRY       D08023                      Drug
NAME        Glucosamine sulfate;
            Dona (TN)
FORMULA     (C6H13NO5)2. H2SO4
EXACT_MASS  456.1261
MOL_WEIGHT  456.4207
REMARK      ATC code: M01AX05
            Chemical structure group: DG00760
EFFICACY    Antirheumatic
DBLINKS     CAS: 14999-43-0
            PubChem: 96024716
            LigandBox: D08023
            NIKKAJI: J252.947E
ATOM        29
            1   C1y C    23.5200  -16.5200
            2   C1y C    23.5200  -17.9200
            3   O2x O    24.7100  -15.8200
            4   C1b C    22.3300  -15.8200
            5   C1y C    24.7100  -18.6200
            6   O1a O    22.3300  -18.6200
            7   C1y C    25.9000  -16.5200
            8   O1a O    21.2100  -16.7300
            9   C1y C    25.9000  -17.9200
            10  O1a O    24.7100  -20.0200
            11  O1a O    27.1600  -15.8200
            12  N1a N    27.1600  -18.6200
            13  S4a S    33.8800  -18.0600
            14  O1d O    33.8800  -16.6600
            15  O1d O    33.8800  -19.4600
            16  O1d O    35.2800  -18.0600
            17  O1d O    32.4800  -18.0600
            18  C1y C    23.5200  -16.5200
            19  C1y C    23.5200  -17.9200
            20  C1y C    24.7100  -18.6200
            21  C1y C    25.9000  -17.9200
            22  N1a N    27.1600  -18.6200
            23  C1y C    25.9000  -16.5200
            24  O2x O    24.7100  -15.8200
            25  O1a O    27.1600  -15.8200
            26  O1a O    24.7100  -20.0200
            27  O1a O    22.3300  -18.6200
            28  C1b C    22.3300  -15.8200
            29  O1a O    21.2100  -16.7300
BOND        28
            1    13  14 2
            2    13  15 2
            3    13  16 1
            4    13  17 1
            5     1   2 1
            6     1   3 1
            7     1   4 1 #Up
            8     2   5 1
            9     2   6 1 #Down
            10    3   7 1
            11    4   8 1
            12    5   9 1
            13    5  10 1 #Up
            14    7  11 1 #Either
            15    9  12 1 #Down
            16    7   9 1
            17   18  19 1
            18   18  24 1
            19   18  28 1 #Up
            20   19  20 1
            21   19  27 1 #Down
            22   24  23 1
            23   28  29 1
            24   20  21 1
            25   20  26 1 #Up
            26   23  25 1 #Either
            27   21  22 1 #Down
            28   23  21 1
BRACKET     1    19.8800  -20.7200   19.8800  -13.9300
            1    29.0500  -13.8600   29.0500  -20.6500
            1  2
  ORIGINAL  1    1   2   5   9  12   7   3  11  10   6   4   8
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D08024                      Drug
NAME        Vosaroxin (USAN);
            Voreloxin
FORMULA     C18H19N5O4S
EXACT_MASS  401.1158
MOL_WEIGHT  401.4396
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01XX53
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Name previously used: Voreloxin
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 175414-77-4
            PubChem: 96024717
            LigandBox: D08024
ATOM        28
            1   C8y C    25.3400  -21.0700
            2   C8y C    25.3400  -22.4700
            3   N4y N    26.5300  -23.1700
            4   C8x C    27.7900  -22.4700
            5   C8y C    27.7900  -21.0700
            6   C8y C    26.5300  -20.3700
            7   C8x C    24.1500  -20.3700
            8   C8x C    22.8900  -21.0700
            9   C8y C    22.8900  -22.4700
            10  N5x N    24.1500  -23.1700
            11  O5x O    26.5300  -18.9700
            12  C6a C    28.9800  -20.3700
            13  O6a O    30.1700  -21.0700
            14  O6a O    28.9800  -18.9700
            15  C8y C    26.5300  -24.5700
            16  N1y N    21.7000  -23.1700
            17  N5x N    25.4100  -25.4100
            18  C8x C    25.8300  -26.7400
            19  C8x C    27.2300  -26.7400
            20  S2x S    27.7200  -25.4100
            21  C1x C    20.5800  -22.4000
            22  C1y C    19.4600  -23.1700
            23  C1y C    19.8800  -24.5000
            24  C1x C    21.2800  -24.5000
            25  N1b N    18.1300  -22.7500
            26  C1a C    17.0800  -23.7300
            27  O2a O    19.0400  -25.6200
            28  C1a C    17.6400  -25.4800
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    6  11 2
            13    5  12 1
            14   12  13 1
            15   12  14 2
            16    3  15 1
            17    9  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 1
            23   16  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   16  24 1
            28   22  25 1 #Up
            29   25  26 1
            30   23  27 1 #Down
            31   27  28 1
///
ENTRY       D08025                      Drug
NAME        Glutathione sodium salt;
            Tad (TN)
FORMULA     C10H17N3O6S. xNa
REMARK      ATC code: V03AB32
            Chemical structure group: DG01158
            Product (DG01158): D00014<JP>
EFFICACY    Antidote
DBLINKS     CAS: 34212-83-4
            PubChem: 96024718
            LigandBox: D08025
            NIKKAJI: J290.600G
ATOM        21
            1   O6a O    16.8700  -18.6200
            2   C6a C    18.0600  -17.9200
            3   C1c C    19.3200  -18.6200
            4   C1b C    20.5100  -17.9200
            5   C1b C    21.7000  -18.6200
            6   C5a C    22.9600  -17.9200
            7   N1b N    24.1500  -18.6200
            8   C1c C    25.3400  -17.9200
            9   C5a C    26.6000  -18.6200
            10  N1b N    27.7900  -17.9200
            11  C1b C    28.9800  -18.6200
            12  C6a C    30.2400  -17.9200
            13  O6a O    31.4300  -18.6200
            14  O6a O    18.0600  -16.5200
            15  N1a N    19.3200  -20.0200
            16  O5a O    22.9600  -16.5200
            17  C1b C    25.3400  -16.5200
            18  S1a S    26.6000  -15.8200
            19  O5a O    26.6000  -20.0200
            20  O6a O    30.2400  -16.5200
            21  Z   Na   25.4100  -23.8000
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    3  15 1 #Down
            15    6  16 2
            16    8  17 1 #Up
            17   17  18 1
            18    9  19 2
            19   12  20 2
BRACKET     1    24.7100  -24.6400   24.7100  -23.1000
            1    26.7400  -23.1000   26.7400  -24.6400
            1  x
  ORIGINAL  1   21
  REPEAT    1 
///
ENTRY       D08026                      Drug
NAME        Velneperit (USAN/INN)
FORMULA     C17H24F3N3O3S
EXACT_MASS  407.149
MOL_WEIGHT  407.451
EFFICACY    Antiobesity
COMMENT     Treatment of clinical obesity
TARGET      NPY5R [HSA:4889] [KO:K04207]
DBLINKS     CAS: 342577-38-2
            PubChem: 96024719
            ChEBI: 177547
            LigandBox: D08026
ATOM        27
            1   C8x C    26.1100  -22.1900
            2   C8y C    26.1100  -20.7900
            3   C8x C    24.9200  -20.0900
            4   C8x C    23.6600  -20.7900
            5   C8y C    23.6600  -22.1900
            6   N5x N    24.9200  -22.8900
            7   C1d C    27.3000  -20.0900
            8   N1b N    22.4700  -22.8900
            9   C5a C    21.2800  -22.1900
            10  C1y C    20.0900  -22.8900
            11  O5a O    21.2800  -20.7900
            12  C1x C    18.9000  -22.1900
            13  C1x C    17.6400  -22.8900
            14  C1y C    17.6400  -24.2900
            15  C1x C    18.8300  -24.9900
            16  C1x C    20.0900  -24.2900
            17  N1b N    16.4500  -24.9900
            18  S4a S    15.2600  -24.2900
            19  C1d C    14.0700  -24.9900
            20  X   F    28.4900  -20.7900
            21  X   F    27.3000  -18.6900
            22  X   F    28.4900  -19.3900
            23  C1a C    12.8800  -24.2900
            24  C1a C    14.0700  -26.3900
            25  C1a C    12.9500  -25.8300
            26  O3c O    16.0487  -23.0633
            27  O3c O    14.5136  -23.0576
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10   10   9 1 #Up
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   10  16 1
            18   14  17 1 #Down
            19   17  18 1
            20   18  19 1
            21    7  20 1
            22    7  21 1
            23    7  22 1
            24   19  23 1
            25   19  24 1
            26   19  25 1
            27   18  26 2
            28   18  27 2
///
ENTRY       D08027                      Drug
NAME        Gonadorelin (INN);
            Fertagyl (TN)
FORMULA     C55H75N17O13
EXACT_MASS  1181.573
MOL_WEIGHT  1182.2901
SEQUENCE    Glp His Trp Ser Tyr Gly Leu Arg Pro Gly
  TYPE      Peptide
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Same as: C07607
            ATC code: H01CA01 V04CM01
            Chemical structure group: DG00499
            Product (DG00499): D03267<JP>
EFFICACY    Gonadotropin-releasing hormone receptor agonist
COMMENT     Hypothalamic hormone, luteinizing hormone releasing hormone
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 33515-09-2
            PubChem: 96024720
            ChEBI: 5520
            LigandBox: D08027
            NIKKAJI: J17.598F
ATOM        85
            1   C8y C    12.8832  -12.9525
            2   C8y C    12.4631  -14.2828
            3   C8y C    14.2834  -12.9525
            4   C8x C    12.1831  -11.6923
            5   C1b C    11.2729  -14.9129
            6   C8x C    13.5833  -15.0529
            7   N4x N    14.7035  -14.2828
            8   C8x C    14.9835  -11.7623
            9   C8x C    12.8832  -10.5021
            10  C1c C    11.2729  -16.3131
            11  C8x C    14.2834  -10.5021
            12  N1b N    10.0827  -17.0132
            13  C5a C    12.4631  -17.0132
            14  C5a C     8.8925  -16.3131
            15  N1b N    13.6533  -16.3131
            16  O5a O    12.4631  -18.4135
            17  C1c C     7.7023  -17.0132
            18  O5a O     8.8925  -14.9129
            19  C1c C    14.8435  -17.0132
            20  C1b C     7.7023  -18.4135
            21  N1b N     6.4421  -16.3131
            22  C5a C    16.0337  -16.3131
            23  C1b C    14.8435  -18.4135
            24  C8y C     8.8925  -19.1136
            25  C5a C     5.2519  -17.0132
            26  N1b N    17.2239  -17.0132
            27  O5a O    16.0337  -14.9129
            28  O1a O    16.0337  -19.0436
            29  C8x C    10.1527  -18.6235
            30  N4x N     8.8925  -20.5138
            31  C1y C     4.0617  -16.3131
            32  O5a O     5.2519  -18.4135
            33  C1c C    18.4141  -16.3131
            34  N5x N    11.0629  -19.7437
            35  C8x C    10.2227  -20.8639
            36  N1x N     4.0617  -14.9829
            37  C1x C     2.8014  -16.7332
            38  C1b C    18.4141  -14.9129
            39  C5a C    19.6043  -17.0132
            40  C5x C     2.8014  -14.5628
            41  C1x C     1.9613  -15.6830
            42  C8y C    19.6043  -14.2128
            43  N1b N    20.7945  -16.3131
            44  O5a O    19.6043  -18.3435
            45  O5x O     2.3114  -13.2326
            46  C8x C    20.7945  -14.9129
            47  C8x C    19.6043  -12.8125
            48  C1b C    22.0548  -16.9432
            49  C8x C    22.0548  -14.2128
            50  C8x C    20.7945  -12.1124
            51  C5a C    23.2450  -16.3131
            52  C8y C    22.0548  -12.8125
            53  N1b N    24.4352  -16.9432
            54  O5a O    23.2450  -14.9129
            55  O1a O    23.2450  -12.1124
            56  C1c C    25.6254  -16.3131
            57  C5a C    26.8156  -16.9432
            58  C1b C    25.6254  -14.9129
            59  N1b N    28.0058  -16.2431
            60  O5a O    26.8156  -18.3435
            61  C1c C    26.8156  -14.2128
            62  C1c C    29.1960  -16.9432
            63  C1a C    26.8156  -12.8125
            64  C1a C    28.0058  -14.9129
            65  C5a C    30.3862  -16.2431
            66  C1b C    29.1960  -18.3435
            67  N1y N    31.5064  -16.9432
            68  O5a O    30.3862  -14.9129
            69  C1b C    28.0058  -19.0436
            70  C1y C    32.9066  -16.9432
            71  C1x C    31.1563  -18.2735
            72  C1b C    28.0058  -20.4438
            73  C1x C    33.3967  -18.2034
            74  C5a C    34.0968  -16.2431
            75  C1x C    32.2765  -19.0436
            76  N1b N    26.8156  -21.0739
            77  N1b N    35.2871  -16.9432
            78  O5a O    34.0968  -14.8429
            79  C2c C    25.6254  -20.4438
            80  N1a N    25.6254  -19.0436
            81  N2a N    24.3652  -21.0739
            82  C1b C    36.4983  -16.2503
            83  C5a C    37.6822  -16.9403
            84  N1a N    38.8808  -16.2547
            85  O5a O    37.6766  -18.3399
BOND        90
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1 #Down
            20   17  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   31  25 1 #Down
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 1
            35   31  36 1
            36   31  37 1
            37   33  38 1 #Up
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   56  58 1 #Up
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 1 #Down
            66   65  67 1
            67   65  68 2
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   69  72 1
            72   70  73 1
            73   70  74 1 #Down
            74   71  75 1
            75   72  76 1
            76   74  77 1
            77   74  78 2
            78   76  79 1
            79   79  80 1
            80   79  81 2
            81    6   7 1
            82    9  11 1
            83   34  35 2
            84   40  41 1
            85   50  52 1
            86   73  75 1
            87   77  82 1
            88   82  83 1
            89   83  84 1
            90   83  85 2
///
ENTRY       D08028                      Drug
NAME        Guaietolin (INN);
            Guethral;
            Guethural (TN)
FORMULA     C11H16O4
EXACT_MASS  212.1049
MOL_WEIGHT  212.2423
EFFICACY    Expectorant, Mucolytic
DBLINKS     CAS: 63834-83-3
            PubChem: 96024721
            LigandBox: D08028
            NIKKAJI: J19.455G
ATOM        15
            1   C8x C    20.9300  -25.4800
            2   C8x C    20.9300  -26.8800
            3   C8x C    22.1424  -27.5800
            4   C8x C    23.3549  -26.8800
            5   C8y C    23.3549  -25.4800
            6   C8y C    22.1424  -24.7800
            7   O2a O    22.1424  -23.3802
            8   C1b C    20.9132  -22.6703
            9   C1a C    19.7092  -23.3654
            10  O2a O    24.5860  -24.7690
            11  C1b C    25.7912  -25.4647
            12  C1c C    26.9735  -24.7819
            13  C1b C    28.1675  -25.4712
            14  O1a O    29.3554  -24.7852
            15  O1a O    26.9735  -23.3802
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 1
///
ENTRY       D08029                      Drug
NAME        Guanadrel (INN);
            Hylorel (TN)
FORMULA     C10H19N3O2
EXACT_MASS  213.1477
MOL_WEIGHT  213.2768
REMARK      Same as: C07035
EFFICACY    Antihypertensive, alpha-Adrenergic receptor agonist
COMMENT     Guanidine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 40580-59-4
            PubChem: 96024722
            ChEBI: 5555
            LigandBox: D08029
            NIKKAJI: J16.514J
ATOM        15
            1   C1y C    24.2200  -17.7800
            2   C1b C    22.9600  -18.4800
            3   N1b N    21.8400  -17.6400
            4   C2c C    20.4400  -18.4100
            5   N1a N    19.2500  -17.5700
            6   N2a N    20.4400  -19.9500
            7   C1x C    24.2200  -16.4500
            8   O2x O    25.4800  -18.2000
            9   C1z C    26.3200  -17.1500
            10  O2x O    25.4800  -16.0300
            11  C1x C    27.0200  -18.2700
            12  C1x C    28.3500  -18.2700
            13  C1x C    29.0500  -17.1500
            14  C1x C    28.3500  -15.8900
            15  C1x C    27.0200  -15.8900
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
///
ENTRY       D08030                      Drug
NAME        Guanethidine (INN)
FORMULA     C10H22N4
EXACT_MASS  198.1844
MOL_WEIGHT  198.3085
CLASS       Cardiovascular agent
             DG01739  Peripherally-acting antiadrenergic
            Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07036
            ATC code: C02CC02 S01EX01
            Chemical structure group: DG00258
EFFICACY    Antihypertensive, Miotic, Noradrenaline release inhibitor
COMMENT     Guanidine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 55-65-2
            PubChem: 96024723
            ChEBI: 5557
            LigandBox: D08030
            NIKKAJI: J4.562D
ATOM        14
            1   N1y N    25.4100  -17.2200
            2   C1b C    24.2200  -16.5200
            3   C1x C    25.3400  -18.6900
            4   C1x C    26.3900  -16.2400
            5   C1b C    23.0300  -17.2200
            6   C1x C    26.3900  -19.6700
            7   C1x C    27.8600  -16.2400
            8   N1b N    21.8400  -16.5200
            9   C1x C    27.7900  -19.6700
            10  C1x C    28.8400  -17.2200
            11  C2c C    20.7200  -17.2200
            12  C1x C    28.8400  -18.6900
            13  N1a N    19.5300  -16.5200
            14  N2a N    20.7200  -18.5500
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   10  12 1
///
ENTRY       D08031                      Drug
NAME        Guanfacine (INN);
            Estulic (TN)
FORMULA     C9H9Cl2N3O
EXACT_MASS  245.0123
MOL_WEIGHT  246.0933
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Same as: C07037
            ATC code: C02AC02
            Chemical structure group: DG00250
            Product (DG00250): D00606<JP/US>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
COMMENT     Guanidine derivative
TARGET      ADRA2A [HSA:150] [KO:K04138]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 29110-47-2
            PubChem: 96024724
            ChEBI: 5558
            LigandBox: D08031
            NIKKAJI: J21.225C
ATOM        15
            1   C8y C    25.9700  -17.9200
            2   C1b C    24.7800  -17.2200
            3   C8y C    25.9700  -19.3200
            4   C8y C    27.2300  -17.2200
            5   C5a C    23.5900  -17.9200
            6   C8x C    27.2300  -20.0200
            7   X   Cl   24.7800  -20.0200
            8   C8x C    28.4200  -17.9200
            9   X   Cl   27.2300  -15.8200
            10  N1b N    22.3300  -17.2200
            11  O5a O    23.5900  -19.3200
            12  C8x C    28.4200  -19.3200
            13  C2c C    21.1400  -17.9200
            14  N1a N    19.9500  -17.2200
            15  N2a N    21.1400  -19.3200
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    8  12 1
///
ENTRY       D08032                      Drug
NAME        Gusperimus (INN);
            15-Deoxyspergualin
FORMULA     C17H37N7O3
EXACT_MASS  387.2958
MOL_WEIGHT  387.5208
REMARK      ATC code: L04AA19
            Chemical structure group: DG00740
            Product (DG00740): D01566<JP>
EFFICACY    Immunosuppressant
COMMENT     Spergualin [CPD:C16747] analog
INTERACTION  
DBLINKS     CAS: 104317-84-2
            PubChem: 96024725
            LigandBox: D08032
            NIKKAJI: J263.265I
ATOM        27
            1   C1b C    20.5100  -18.6200
            2   C1b C    21.7700  -19.3200
            3   C1b C    22.9600  -18.6200
            4   C1b C    24.1500  -19.3200
            5   C1b C    25.4100  -18.6200
            6   C1b C    26.6000  -19.3200
            7   N1b N    27.7900  -18.6200
            8   C2c C    28.9800  -19.3200
            9   N1a N    30.2400  -18.6200
            10  N2a N    28.9800  -20.7200
            11  C5a C    19.3200  -19.3200
            12  N1b N    18.1300  -18.6200
            13  O5a O    19.3200  -20.7200
            14  C1c C    18.1300  -17.2200
            15  O1a O    16.8700  -16.5200
            16  C5a C    19.3200  -16.5200
            17  O5a O    19.3200  -15.1200
            18  N1b N    20.5100  -17.2200
            19  C1b C    21.7700  -16.5200
            20  C1b C    22.9600  -17.2200
            21  C1b C    24.1500  -16.5200
            22  C1b C    25.4100  -17.2200
            23  N1b N    26.6000  -16.5200
            24  C1b C    27.7900  -17.2200
            25  C1b C    29.0500  -16.5200
            26  C1b C    30.2400  -17.2200
            27  N1a N    31.4300  -16.5200
BOND        26
            1    12  14 1
            2     1   2 1
            3    14  15 1
            4     2   3 1
            5    14  16 1
            6     3   4 1
            7    16  17 2
            8     4   5 1
            9    16  18 1
            10    5   6 1
            11   18  19 1
            12    6   7 1
            13   19  20 1
            14    7   8 1
            15   20  21 1
            16    8   9 1
            17   21  22 1
            18    8  10 2
            19   22  23 1
            20   23  24 1
            21    1  11 1
            22   24  25 1
            23   25  26 1
            24   11  12 1
            25   26  27 1
            26   11  13 2
///
ENTRY       D08033                      Drug
NAME        Halofantrine (INN)
FORMULA     C26H30Cl2F3NO
EXACT_MASS  499.1657
MOL_WEIGHT  500.4237
CLASS       Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07634
            ATC code: P01BX01
            Chemical structure group: DG01021
EFFICACY    Antimalarial
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 69756-53-2
            PubChem: 96024726
            ChEBI: 5612
            LigandBox: D08033
            NIKKAJI: J18.879D
ATOM        33
            1   C8y C    12.0153  -17.1933
            2   C8x C    12.0153  -18.5914
            3   C8y C    13.2036  -19.2904
            4   C8y C    14.4619  -18.5914
            5   C8y C    14.4619  -17.1933
            6   C8x C    13.2036  -16.4943
            7   C8x C    15.6502  -19.2904
            8   C8y C    16.9084  -18.5914
            9   C8y C    16.9084  -17.1933
            10  C8y C    15.6502  -16.4943
            11  C8x C    18.1667  -16.4943
            12  C8x C    18.1667  -15.0963
            13  C8y C    16.9084  -14.3973
            14  C8x C    15.6502  -15.0963
            15  X   Cl   10.8270  -16.4943
            16  X   Cl   13.2036  -20.6884
            17  C1d C    16.9084  -12.9992
            18  X   F    16.9084  -11.6012
            19  X   F    15.4405  -12.9992
            20  X   F    18.3065  -12.9992
            21  C1c C    18.0968  -19.2904
            22  C1b C    19.2851  -18.5914
            23  O1a O    18.0968  -20.6884
            24  C1b C    20.4734  -19.2904
            25  N1c N    21.6617  -18.5914
            26  C1b C    22.8501  -19.2904
            27  C1b C    21.6617  -17.1933
            28  C1b C    24.0384  -18.5914
            29  C1b C    25.2267  -19.2904
            30  C1a C    26.4150  -18.5914
            31  C1b C    22.8501  -16.4943
            32  C1b C    22.8501  -15.0963
            33  C1a C    24.0384  -14.3973
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    1  15 1
            18    3  16 1
            19   13  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23    8  21 1
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1
            34   31  32 1
            35   32  33 1
///
ENTRY       D08034                      Drug
NAME        Halofuginone (INN);
            Halocur [veterinary] (TN)
FORMULA     C16H17BrClN3O3
EXACT_MASS  413.0142
MOL_WEIGHT  414.6815
REMARK      Chemical structure group: DG02890
EFFICACY    Antiprotozoal, Coccidiostat (veterinary)
COMMENT     Febrifugine [CPD:C10677] derivative
TARGET      glutamyl-prolyl-tRNA synthetase (EPRS) [KO:K14163]
DBLINKS     CAS: 55837-20-2
            PubChem: 96024727
            LigandBox: D08034
            NIKKAJI: J349.642B
ATOM        24
            1   C1y C    27.3700  -17.9900
            2   C1y C    28.5600  -17.2900
            3   C1x C    29.8200  -17.9900
            4   C1x C    29.8200  -19.3900
            5   C1x C    28.6300  -20.0900
            6   N1x N    27.3700  -19.3900
            7   O1a O    28.5600  -15.8200
            8   C8y C    17.7800  -19.3900
            9   C8y C    17.7800  -17.9900
            10  C8x C    18.9700  -17.2900
            11  C8y C    20.2300  -17.9900
            12  C8y C    20.2300  -19.3900
            13  C8x C    18.9700  -20.0900
            14  C8y C    21.4200  -17.2900
            15  N4y N    22.6100  -17.9900
            16  C8x C    22.6100  -19.3900
            17  N5x N    21.4200  -20.0900
            18  X   Br   16.5200  -20.0900
            19  X   Cl   16.5200  -17.2900
            20  O5x O    21.4200  -15.8200
            21  C1b C    23.8000  -17.2900
            22  C5a C    24.9900  -17.9900
            23  C1b C    26.1800  -17.2900
            24  O5a O    24.9900  -19.3900
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1 #Down
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19    8  18 1
            20    9  19 1
            21   14  20 2
            22   15  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26    1  23 1 #Up
///
ENTRY       D08035                      Drug
NAME        Haloperidol lactate;
            Haldol (TN)
FORMULA     C21H23ClFNO2. C3H6O3
EXACT_MASS  465.1718
MOL_WEIGHT  465.9422
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AD01
            Chemical structure group: DG00885
            Product (DG00885): D00136<JP/US> D01898<JP/US> D08035<US>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
  DISEASE   Schizophrenia [DS:H01649]
            Tourette's disorder [DS:H00862]
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 53515-91-6
            PubChem: 96024728
            LigandBox: D08035
            NIKKAJI: J581.143K
ATOM        32
            1   C1b C     7.9175  -18.0667
            2   C1b C     9.1779  -17.3664
            3   C1b C    10.4384  -18.0667
            4   N1y N    11.6288  -17.3664
            5   C1x C    11.6288  -15.9659
            6   C1x C    12.8192  -18.0667
            7   C1x C    12.8192  -15.2657
            8   C1x C    14.0096  -17.3664
            9   C1z C    14.0096  -15.9659
            10  C8y C    15.2000  -15.2657
            11  C8x C    15.2000  -13.9352
            12  C8x C    16.4604  -15.9659
            13  C8x C    16.4604  -13.2350
            14  C8x C    17.6508  -15.2657
            15  C8y C    17.6508  -13.9352
            16  X   Cl   18.8413  -13.2350
            17  C5a C     6.7271  -17.3664
            18  C8y C     5.5367  -18.0667
            19  O5a O     6.7271  -15.8959
            20  C8x C     5.5367  -19.4671
            21  C8x C     4.2762  -20.1674
            22  C8y C     3.0158  -19.4671
            23  C8x C     3.0158  -18.0667
            24  C8x C     4.2762  -17.3664
            25  X   F     1.8254  -20.1674
            26  O1a O    15.2000  -16.6662
            27  C6a C    21.2800  -18.3400
            28  O6a O    22.4924  -19.0400
            29  C1c C    20.0676  -19.0400
            30  O6a O    21.2800  -16.9400
            31  O1a O    18.8721  -18.3496
            32  C1a C    20.0675  -20.4398
BOND        33
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
            29   27  28 1
            30   27  29 1
            31   27  30 2
            32   29  31 1
            33   29  32 1
///
ENTRY       D08036                      Drug
NAME        Halopredone (INN)
FORMULA     C21H25BrF2O5
EXACT_MASS  474.0853
MOL_WEIGHT  475.321
REMARK      Chemical structure group: DG01376
EFFICACY    Anti-inflammatory (topical), Glucocorticoid receptor partial agonist
COMMENT     Adrenal cortex hormone (synthetic)
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 57781-15-4
            PubChem: 96024729
            LigandBox: D08036
            NIKKAJI: J11.090F
ATOM        29
            1   C2y C    23.8700  -22.0500
            2   C5x C    23.8700  -23.3800
            3   C2x C    25.0600  -24.0800
            4   C2y C    26.2500  -23.3800
            5   C1z C    26.2500  -22.0500
            6   C2x C    25.0600  -21.3500
            7   C1y C    27.4400  -24.0800
            8   C1x C    28.6300  -23.3800
            9   C1y C    28.6300  -22.0500
            10  C1z C    27.4400  -21.3500
            11  C1y C    29.8900  -21.3500
            12  C1z C    29.8900  -19.9500
            13  C1x C    28.6300  -19.1800
            14  C1y C    27.4400  -19.9500
            15  X   Br   22.6800  -21.3500
            16  O5x O    22.6800  -24.0800
            17  C1a C    26.2500  -20.6500
            18  O1a O    26.2500  -19.1800
            19  C1a C    29.8900  -18.4800
            20  X   F    27.4400  -25.4800
            21  X   F    27.4400  -22.6800
            22  C1x C    32.3149  -21.3500
            23  C1x C    32.3149  -19.9500
            24  C1z C    31.1024  -19.2500
            25  C5a C    31.1024  -17.7102
            26  O1a O    32.2979  -18.5596
            27  C1b C    29.9077  -16.9447
            28  O5a O    32.3134  -17.0477
            29  O1a O    28.6523  -17.5943
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    1  15 1
            18    2  16 2
            19    5  17 1 #Up
            20   14  18 1 #Up
            21   12  19 1 #Up
            22    7  20 1 #Up
            23   10  21 1 #Down
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   24  25 1 #Up
            29   24  26 1 #Down
            30   25  27 1
            31   25  28 2
            32   27  29 1
///
ENTRY       D08037                      Drug
NAME        Heptaminol acefyllinate;
            Cariamyl (TN)
FORMULA     C17H27N5O4
EXACT_MASS  365.2063
MOL_WEIGHT  365.4274
REMARK      ATC code: C01DX08
            Chemical structure group: DG00236
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 5152-72-7
            PubChem: 96024730
            LigandBox: D08037
ATOM        26
            1   C1a C    16.1394  -20.2775
            2   C1c C    17.3324  -19.6459
            3   C1b C    18.5254  -20.2775
            4   C1b C    19.7184  -19.6459
            5   C1b C    20.9114  -20.2775
            6   C1d C    22.1044  -19.6459
            7   N1a N    17.3324  -18.2424
            8   C1a C    21.4026  -18.4529
            9   O7a O    23.3198  -18.9442
            10  C1a C    22.8061  -20.8614
            11  C7a C    24.5183  -19.6363
            12  O6a O    24.5184  -21.0492
            13  C1b C    25.7086  -18.8086
            14  C8y C    28.5606  -16.9793
            15  C8y C    28.5606  -18.3828
            16  C8y C    29.7760  -19.0845
            17  N4y N    30.9916  -18.3828
            18  C8y C    30.9916  -16.9793
            19  N4y N    29.7760  -16.2775
            20  N5x N    27.2257  -16.5456
            21  C8x C    26.4008  -17.6810
            22  N4y N    27.2257  -18.8165
            23  C1a C    29.7760  -14.8742
            24  O5x O    32.2258  -16.2665
            25  O5x O    29.7760  -20.4879
            26  C1a C    32.2258  -19.0956
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 1
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   14  15 2
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   14  19 1
            19   14  20 1
            20   20  21 2
            21   21  22 1
            22   15  22 1
            23   19  23 1
            24   18  24 2
            25   16  25 2
            26   17  26 1
            27   13  22 1
///
ENTRY       D08038                      Drug
NAME        Heptaminol hydrochloride;
            Hept-a-myl (TN)
FORMULA     C8H19NO. HCl
EXACT_MASS  181.1233
MOL_WEIGHT  181.7035
REMARK      ATC code: C01DX08
            Chemical structure group: DG00236
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 543-15-7
            PubChem: 96024731
            LigandBox: D08038
ATOM        11
            1   C1a C    20.5800  -18.9000
            2   C1c C    21.7700  -18.2700
            3   C1b C    22.9600  -18.9000
            4   C1b C    24.1500  -18.2700
            5   C1b C    25.3400  -18.9000
            6   C1d C    26.5300  -18.2700
            7   O1a O    27.7200  -19.0400
            8   N1a N    21.7700  -16.8700
            9   C1a C    25.8300  -17.0800
            10  C1a C    27.5800  -17.0800
            11  X   Cl   32.4800  -18.0600
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     6   9 1
            9     6  10 1
///
ENTRY       D08039                      Drug
NAME        Hexoprenaline (INN);
            Ipradol (TN)
FORMULA     C22H32N2O6
EXACT_MASS  420.226
MOL_WEIGHT  420.4993
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
REMARK      ATC code: R03AC06 R03CC05
            Chemical structure group: DG01047
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 3215-70-1
            PubChem: 96024732
            LigandBox: D08039
            NIKKAJI: J7.693G
ATOM        30
            1   C8y C    14.9100  -18.2000
            2   C1c C    16.1700  -18.9000
            3   C8x C    14.9100  -16.8000
            4   C8x C    13.7200  -18.9000
            5   C1b C    17.3600  -18.2000
            6   O1a O    16.1700  -20.3000
            7   C8y C    13.7200  -16.1000
            8   C8x C    12.5300  -18.2000
            9   N1b N    18.5500  -18.9000
            10  C8y C    12.5300  -16.8000
            11  O1a O    13.7200  -14.6300
            12  C1b C    19.8100  -18.2000
            13  O1a O    11.3400  -16.1000
            14  C1b C    21.0000  -18.9000
            15  C1b C    22.1900  -18.2000
            16  C1b C    23.4500  -18.9000
            17  C1b C    24.6400  -18.2000
            18  C1b C    25.8300  -18.9000
            19  N1b N    27.0900  -18.2000
            20  C1b C    28.2800  -18.9000
            21  C1c C    29.4700  -18.2000
            22  C8y C    30.7300  -18.9000
            23  O1a O    29.4700  -16.8000
            24  C8x C    30.7300  -20.3000
            25  C8y C    31.9200  -21.0000
            26  C8y C    33.1100  -20.3000
            27  C8x C    33.1100  -18.9000
            28  C8x C    31.9200  -18.2000
            29  O1a O    31.9200  -22.4000
            30  O1a O    34.3700  -21.0000
BOND        31
            1    16  17 1
            2     1   3 1
            3    17  18 1
            4     1   4 2
            5    18  19 1
            6     2   5 1
            7    19  20 1
            8     2   6 1
            9    20  21 1
            10    3   7 2
            11   21  22 1
            12    4   8 1
            13   21  23 1
            14    5   9 1
            15    7  10 1
            16    7  11 1
            17    9  12 1
            18   10  13 1
            19   22  24 2
            20   24  25 1
            21   25  26 2
            22   26  27 1
            23   27  28 2
            24   28  22 1
            25   12  14 1
            26   25  29 1
            27    8  10 2
            28   26  30 1
            29   14  15 1
            30   15  16 1
            31    1   2 1
///
ENTRY       D08040                      Drug
NAME        Histamine (DCF);
            Histaminum (TN)
FORMULA     C5H9N3
EXACT_MASS  111.0796
MOL_WEIGHT  111.1451
REMARK      Same as: C00388
            Product: D08040<US>
EFFICACY    Diagnostic (gastric function)
TARGET      HRH1 [HSA:3269] [KO:K04149]
            HRH2 [HSA:3274] [KO:K04150]
            HRH3 [HSA:11255] [KO:K04151]
            HRH4 [HSA:59340] [KO:K04152]
DBLINKS     CAS: 51-45-6
            PubChem: 96024733
            ChEBI: 18295
            PDB-CCD: HSM
            LigandBox: D08040
            NIKKAJI: J4.117C
ATOM        8
            1   C8x C    23.7300  -17.3600
            2   C8y C    23.3100  -18.6900
            3   N4x N    22.6100  -16.5200
            4   N5x N    21.9100  -18.6900
            5   C8x C    21.4200  -17.3600
            6   C1b C    24.5000  -19.3900
            7   C1b C    25.6900  -18.6900
            8   N1a N    26.8800  -19.3900
BOND        8
            1     2   4 1
            2     3   5 1
            3     4   5 2
            4     2   6 1
            5     1   2 2
            6     6   7 1
            7     1   3 1
            8     7   8 1
///
ENTRY       D08041                      Drug
NAME        Homochlorcyclizine (INN)
FORMULA     C19H23ClN2
EXACT_MASS  314.155
MOL_WEIGHT  314.8523
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Chemical structure group: DG01328
            Product (DG01328): D01460<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 848-53-3
            PubChem: 96024734
            LigandBox: D08041
            NIKKAJI: J7.141B
ATOM        22
            1   C1x C    22.7616  -13.8610
            2   C1x C    22.6076  -12.4741
            3   C1x C    23.5569  -11.4140
            4   N1y N    24.9822  -11.6067
            5   N1y N    23.9635  -14.5699
            6   C1x C    25.6848  -12.7501
            7   C1x C    25.2764  -14.1292
            8   C1a C    25.6911  -10.4048
            9   C8y C    22.6628  -16.6378
            10  C1c C    23.9264  -16.0060
            11  C8y C    25.1283  -16.7150
            12  C8x C    25.1613  -18.1511
            13  C8x C    26.2932  -18.8600
            14  C8y C    27.4967  -18.1929
            15  C8x C    27.5337  -16.7567
            16  C8x C    26.3318  -16.0478
            17  C8x C    21.4609  -15.9289
            18  C8x C    20.2574  -16.5960
            19  C8x C    20.1957  -17.9367
            20  C8x C    21.4577  -18.6810
            21  C8x C    22.6612  -18.0138
            22  X   Cl   28.6986  -18.9018
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 1
            9     9  10 1
            10    5  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    9  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23    9  21 1
            24   14  22 1
///
ENTRY       D08042                      Drug
NAME        Hopantenic acid (INN);
            Pantocalcin (TN)
FORMULA     C10H19NO5
EXACT_MASS  233.1263
MOL_WEIGHT  233.2616
EFFICACY    Brain metabolism enhancer
COMMENT     Psychostimulant
DBLINKS     CAS: 18679-90-8
            PubChem: 96024735
            LigandBox: D08042
            NIKKAJI: J10.965G
ATOM        16
            1   O1a O    21.5601  -21.4901
            2   C1b C    22.7725  -20.7901
            3   C1d C    23.9850  -21.4901
            4   C1c C    25.1974  -20.7901
            5   C5a C    26.4098  -21.4901
            6   N1b N    27.6223  -20.7901
            7   C1b C    28.8347  -21.4901
            8   C1b C    30.0471  -20.7901
            9   C1b C    31.2596  -21.4901
            10  C6a C    32.4720  -20.7901
            11  O6a O    33.6845  -21.4901
            12  O1a O    25.1974  -19.3901
            13  O6a O    32.4720  -19.3901
            14  C1a C    23.2850  -22.7025
            15  C1a C    24.6850  -22.7025
            16  O5a O    26.4098  -22.8900
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    4  12 1 #Up
            12   10  13 2
            13    3  14 1
            14    3  15 1
            15    5  16 2
///
ENTRY       D08043                      Drug
NAME        Hyaluronic acid (BAN);
            Captique (TN);
            Monovisc (TN)
FORMULA     (C14H21NO12)n
REMARK      Same as: C00518 G10505
            ATC code: D03AX05 M09AX01 R01AX09 S01KA01
            Chemical structure group: DG00380
            Product (DG00380): D03354<JP>
EFFICACY    Antirheumatic, Cicatrizant, Joint function improving agent
COMMENT     Dermatological, Wound healing
DBLINKS     CAS: 9004-61-9
            PubChem: 96024736
            ChEBI: 16336
            NIKKAJI: J209.196H
ATOM        29
            1   C1y C    24.2900  -17.9900
            2   C1y C    24.2900  -19.5300
            3   O2a O    25.6900  -17.1500
            4   O2x O    22.8200  -17.2200
            5   C1y C    22.8200  -20.3700
            6   N1b N    25.6900  -20.3000
            7   C1y C    27.0900  -16.3800
            8   C1y C    21.4200  -17.9900
            9   C1y C    21.4200  -19.5300
            10  O1a O    22.8200  -21.9100
            11  C5a C    25.6900  -21.8400
            12  C1y C    27.0900  -14.8400
            13  C1y C    28.5600  -17.2200
            14  C1b C    20.0200  -17.2200
            15  O1a O    20.0200  -20.3000
            16  Z   *    17.7800  -24.2900
            17  C1a C    24.4300  -23.1000
            18  O5a O    27.1600  -22.6800
            19  O2x O    28.5600  -14.0700
            20  C6a C    25.6900  -14.0700
            21  C1y C    29.9600  -16.3800
            22  O1a O    28.5600  -18.7600
            23  O1a O    20.0200  -15.6100
            24  C1y C    29.9600  -14.8400
            25  O6a O    25.6900  -12.4600
            26  O6a O    24.2900  -14.8400
            27  O1a O    31.4300  -17.1500
            28  O1a O    31.3600  -14.0700
            29  Z   *    34.8600  -15.0500
BOND        30
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1 #Down
            27   24  28 1 #Up
            28   28  29 1
            29    8   9 1
            30   21  24 1
BRACKET     1    20.0900  -24.1500   20.0900  -22.4000
            1    33.1100  -13.9300   33.1100  -15.6100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  17
            1   18  19  20  21  22  23  24  25  26  27  28
  REPEAT    1 
///
ENTRY       D08044                      Drug
NAME        Hydralazine (INN);
            Hidral (TN)
FORMULA     C8H8N4
EXACT_MASS  160.0749
MOL_WEIGHT  160.1759
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
             DG02046  Hydrazinophthalazine derivative
            Metabolizing enzyme substrate
             DG02928  NAT substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07040
            ATC code: C02DB02
            Chemical structure group: DG00261
            Product (DG00261): D01302<JP/US>
EFFICACY    Antihypertensive, Vasodilator (peripheric)
COMMENT     Hydrazinophthalazine derivative
TARGET      AOC3 [HSA:8639] [KO:K00276]
METABOLISM  Enzyme: NAT [HSA:9 10]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 86-54-4
            PubChem: 96024737
            ChEBI: 5775
            PDB-CCD: HLZ
            LigandBox: D08044
            NIKKAJI: J4.262E
ATOM        12
            1   C8y C    24.1500  -18.2700
            2   C8y C    24.1500  -19.6700
            3   C8y C    25.3400  -17.6400
            4   C8x C    22.8900  -17.5700
            5   C8x C    25.3400  -20.3700
            6   C8x C    22.8900  -20.3700
            7   N4x N    26.5300  -18.3400
            8   N2b N    25.3400  -16.2400
            9   C8x C    21.7000  -18.2700
            10  N5x N    26.5300  -19.7400
            11  C8x C    21.7000  -19.6700
            12  N1a N    26.6000  -15.5400
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    7  10 1
            13    9  11 1
///
ENTRY       D08045                      Drug
NAME        Hydrocodone (INN);
            Dihydrocodeinone
FORMULA     C18H21NO3
EXACT_MASS  299.1521
MOL_WEIGHT  299.3642
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08024
            ATC code: R05DA03
            Chemical structure group: DG01075
            Product (DG01075): D03725<US>
            Product (mixture): D11075<US> D11076<US> D11087<US>
EFFICACY    Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2B6 [HSA:1555], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 125-29-1
            PubChem: 96024738
            ChEBI: 5779
            LigandBox: D08045
            NIKKAJI: J5.369D
ATOM        22
            1   C1z C    23.4500  -18.5500
            2   C8y C    23.4500  -17.2200
            3   C1y C    24.6400  -19.2500
            4   C1y C    22.3300  -19.1800
            5   C1x C    24.6400  -17.9200
            6   C8y C    22.3300  -16.5900
            7   C8y C    24.6400  -16.5900
            8   C1y C    25.7600  -18.5500
            9   C1x C    24.6400  -20.5100
            10  O2x O    21.0700  -17.8500
            11  C5x C    22.3300  -20.5100
            12  C1x C    26.8800  -17.9200
            13  C8y C    22.3300  -15.2600
            14  C1x C    25.7600  -17.2900
            15  C8x C    24.6400  -15.2600
            16  N1y N    26.8800  -19.2500
            17  C1x C    23.4500  -21.2100
            18  O5x O    21.2800  -21.2100
            19  C8x C    23.5200  -14.6300
            20  O2a O    21.2800  -14.6300
            21  C1a C    20.0900  -15.2600
            22  C1a C    28.2800  -19.2500
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
///
ENTRY       D08046                      Drug
NAME        Hydrocodone hydrochloride;
            Dihydrocodeinone hydrochloride;
            Dicodid (TN)
FORMULA     C18H21NO3. HCl
EXACT_MASS  335.1288
MOL_WEIGHT  335.8252
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R05DA03
            Chemical structure group: DG01075
            Product (DG01075): D03725<US>
            Product (mixture): D11075<US> D11076<US> D11087<US>
EFFICACY    Antitussive, Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2B6 [HSA:1555], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 25968-91-6
            PubChem: 96024739
            LigandBox: D08046
            NIKKAJI: J281.271A
ATOM        23
            1   C1z C    23.3800  -18.5500
            2   C8y C    23.3800  -17.2200
            3   C1y C    24.5700  -19.2500
            4   C1y C    22.2600  -19.1800
            5   C1x C    24.5700  -17.9200
            6   C8y C    22.2600  -16.5900
            7   C8y C    24.5700  -16.5900
            8   C1y C    25.6900  -18.5500
            9   C1x C    24.5700  -20.5100
            10  O2x O    21.0000  -17.8500
            11  C5x C    22.2600  -20.5100
            12  C1x C    26.8800  -17.9200
            13  C8y C    22.2600  -15.2600
            14  C1x C    25.6900  -17.2900
            15  C8x C    24.5700  -15.2600
            16  N1y N    26.8800  -19.2500
            17  C1x C    23.3800  -21.2100
            18  O5x O    21.2100  -21.2100
            19  C8x C    23.4500  -14.6300
            20  O2a O    21.2100  -14.6300
            21  C1a C    20.0200  -15.2600
            22  C1a C    28.2800  -19.2500
            23  X   Cl   31.4300  -17.4300
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
///
ENTRY       D08047                      Drug
NAME        Hydromorphone (INN)
FORMULA     C17H19NO3
EXACT_MASS  285.1365
MOL_WEIGHT  285.3377
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C07042
            ATC code: N02AA03
            Chemical structure group: DG00811
            Product (DG00811): D00839<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 466-99-9
            PubChem: 96024740
            ChEBI: 5790
            LigandBox: D08047
            NIKKAJI: J5.904H
ATOM        21
            1   C1z C    23.0300  -18.6200
            2   C8y C    23.0300  -17.2900
            3   C1y C    24.2200  -19.2500
            4   C1y C    21.9100  -19.1800
            5   C1x C    24.2200  -17.9900
            6   C8y C    21.9100  -16.6600
            7   C8y C    24.2200  -16.6600
            8   C1y C    25.3400  -18.6200
            9   C1x C    24.2200  -20.5100
            10  O2x O    20.5800  -17.9200
            11  C5x C    21.9100  -20.5100
            12  C1x C    26.3900  -17.9900
            13  C8y C    21.9100  -15.3300
            14  C1x C    25.3400  -17.3600
            15  C8x C    24.2200  -15.3300
            16  N1y N    26.3900  -19.2500
            17  C1x C    23.0300  -21.2100
            18  O5x O    20.7900  -21.2100
            19  C8x C    23.1000  -14.7000
            20  O1a O    20.7900  -14.7000
            21  C1a C    27.7900  -19.2500
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1
///
ENTRY       D08048                      Drug
NAME        Hydroquinidine (DCF);
            Dihydroquinidine
FORMULA     C20H26N2O2
EXACT_MASS  326.1994
MOL_WEIGHT  326.4326
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      Same as: C10696
            ATC code: C01BA13
            Chemical structure group: DG01791
EFFICACY    Antiarrhythmic
INTERACTION  
DBLINKS     CAS: 1435-55-8
            PubChem: 96024741
            ChEBI: 5792
            LigandBox: D08048
            NIKKAJI: J7.488H
ATOM        24
            1   C8y C    20.8600  -20.8600
            2   C8x C    20.8600  -22.2600
            3   C8x C    22.0500  -22.9600
            4   C8x C    22.0500  -20.1600
            5   C8y C    23.3100  -20.8600
            6   C8y C    23.3100  -22.2600
            7   N5x N    24.5000  -22.9600
            8   C8x C    25.6900  -22.3300
            9   C8x C    25.6900  -20.8600
            10  C8y C    24.5000  -20.1600
            11  C1c C    24.5000  -18.7600
            12  C1y C    25.6900  -18.0600
            13  O2a O    19.6700  -20.1600
            14  O1a O    23.3100  -18.0600
            15  N1y N    27.1600  -17.2200
            16  C1x C    27.1600  -15.9600
            17  C1x C    28.7000  -18.0600
            18  C1y C    26.3900  -16.2400
            19  C1y C    26.4600  -15.2600
            20  C1x C    28.0000  -16.9400
            21  C1b C    25.9000  -13.9300
            22  C1x C    24.9900  -17.0800
            23  C1a C    26.7400  -12.8800
            24  C1a C    19.6700  -18.7600
BOND        27
            1    11  14 1 #Down
            2     9  10 2
            3    10   5 1
            4    10  11 1
            5     1   2 1
            6    12  15 1
            7    11  12 1
            8     2   3 2
            9     3   6 1
            10    5   4 1
            11    4   1 2
            12    5   6 2
            13    6   7 1
            14   15  16 1
            15   15  17 1
            16   22  18 1
            17   16  19 1
            18   17  20 1
            19   19  21 1 #Up
            20   18  19 1
            21   18  20 1
            22    1  13 1
            23   12  22 1
            24    7   8 2
            25   21  23 1
            26   13  24 1
            27    8   9 1
///
ENTRY       D08049                      Drug
NAME        Hydroquinidine hydrochloride;
            Idrochinidine (TN);
            Serecor (TN)
FORMULA     C20H26N2O2. HCl
EXACT_MASS  362.1761
MOL_WEIGHT  362.8936
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      ATC code: C01BA13
            Chemical structure group: DG01791
EFFICACY    Antiarrhythmic
INTERACTION  
DBLINKS     CAS: 1476-98-8
            PubChem: 96024742
            LigandBox: D08049
            NIKKAJI: J237.533H
ATOM        25
            1   C8y C    20.7900  -20.8600
            2   C8x C    20.7900  -22.2600
            3   C8x C    21.9800  -22.9600
            4   C8x C    21.9800  -20.1600
            5   C8y C    23.2400  -20.8600
            6   C8y C    23.2400  -22.2600
            7   N5x N    24.5000  -22.9600
            8   C8x C    25.6900  -22.3300
            9   C8x C    25.6900  -20.8600
            10  C8y C    24.5000  -20.1600
            11  C1c C    24.5000  -18.7600
            12  C1y C    25.6900  -18.0600
            13  O2a O    19.6000  -20.1600
            14  O1a O    23.2400  -18.0600
            15  N1y N    27.1600  -17.2200
            16  C1x C    27.1600  -15.9600
            17  C1x C    28.7000  -18.0600
            18  C1y C    26.3900  -16.2400
            19  C1y C    26.4600  -15.2600
            20  C1x C    28.0000  -16.9400
            21  C1b C    25.9000  -13.9300
            22  C1x C    24.9900  -17.0800
            23  C1a C    26.7400  -12.8800
            24  C1a C    19.6000  -18.7600
            25  X   Cl   30.7300  -20.6500
BOND        27
            1    11  14 1 #Down
            2     9  10 2
            3    10   5 1
            4    10  11 1
            5     1   2 1
            6    12  15 1
            7    11  12 1
            8     2   3 2
            9     3   6 1
            10    5   4 1
            11    4   1 2
            12    5   6 2
            13    6   7 1
            14   15  16 1
            15   15  17 1
            16   22  18 1
            17   16  19 1
            18   17  20 1
            19   19  21 1 #Up
            20   18  19 1
            21   18  20 1
            22    1  13 1
            23   12  22 1
            24    7   8 2
            25   21  23 1
            26   13  24 1
            27    8   9 1
///
ENTRY       D08050                      Drug
NAME        Hydroxychloroquine (INN);
            Polirreumin (TN)
FORMULA     C18H26ClN3O
EXACT_MASS  335.1764
MOL_WEIGHT  335.8715
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07043
            ATC code: P01BA02
            Chemical structure group: DG01015
            Product (DG01015): D02114<JP/US>
EFFICACY    Antimalarial
COMMENT     Aminoquinoline derivative
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 118-42-3
            PubChem: 96024743
            ChEBI: 5801
            LigandBox: D08050
            NIKKAJI: J5.298A
ATOM        23
            1   C8x C    18.1300  -19.3200
            2   C8y C    18.1300  -20.7200
            3   C8x C    19.3200  -21.4200
            4   C8y C    20.5800  -20.7200
            5   C8y C    20.5800  -19.3200
            6   C8x C    19.3200  -18.6200
            7   N5x N    21.7700  -21.4200
            8   C8x C    23.0300  -20.7200
            9   C8x C    23.0300  -19.3200
            10  C8y C    21.7700  -18.6200
            11  X   Cl   16.9400  -21.4200
            12  N1b N    21.7700  -17.2200
            13  C1c C    23.0300  -16.5200
            14  C1b C    24.2200  -17.2200
            15  C1a C    23.0300  -15.1200
            16  C1b C    25.4100  -16.5200
            17  C1b C    26.6000  -17.2200
            18  N1c N    27.7900  -16.5200
            19  C1b C    28.9800  -17.2200
            20  C1b C    30.1700  -16.5200
            21  O1a O    31.3600  -17.2200
            22  C1b C    27.7900  -15.1200
            23  C1a C    28.9800  -14.4200
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
///
ENTRY       D08051                      Drug
NAME        Hydroxymethylnicotinamide;
            Cholamid (TN);
            Nikoform (TN)
FORMULA     C7H8N2O2
EXACT_MASS  152.0586
MOL_WEIGHT  152.1506
EFFICACY    Choleretic
DBLINKS     CAS: 3569-99-1
            PubChem: 96024744
            LigandBox: D08051
            NIKKAJI: J8.158B
ATOM        11
            1   C8x C    22.6575  -18.3168
            2   C8x C    22.6575  -19.7147
            3   N5x N    23.8682  -20.4137
            4   C8x C    25.0790  -19.7147
            5   C8y C    25.0790  -18.3168
            6   C8x C    23.8682  -17.6177
            7   C5a C    26.3148  -17.6177
            8   N1b N    27.5256  -18.3168
            9   C1b C    28.7363  -17.6177
            10  O1a O    29.9470  -18.3168
            11  O5a O    26.3210  -16.2200
BOND        11
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
///
ENTRY       D08052                      Drug
NAME        Hydroxyprogesterone (INN)
FORMULA     C21H30O3
EXACT_MASS  330.2195
MOL_WEIGHT  330.4611
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C01176
            ATC code: G03DA03
            Chemical structure group: DG00467
            Product (DG00467): D00949<JP/US>
EFFICACY    Menstruation disorder agent, Progesterone receptor agonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 68-96-2
            PubChem: 96024745
            ChEBI: 17252
            PDB-CCD: 3QZ
            LigandBox: D08052
            NIKKAJI: J4.862C
ATOM        24
            1   C1x C    22.6100  -19.8100
            2   C5x C    22.6100  -21.2100
            3   C2x C    23.8000  -21.8400
            4   C2y C    24.9900  -21.2100
            5   C1z C    24.9900  -19.8100
            6   C1x C    23.8000  -19.1100
            7   C1x C    26.1800  -21.8400
            8   C1x C    27.4400  -21.2100
            9   C1y C    27.4400  -19.8100
            10  C1y C    26.1800  -19.1100
            11  C1y C    28.6300  -19.1100
            12  C1z C    28.6300  -17.7100
            13  C1x C    27.4400  -17.0100
            14  C1x C    26.1800  -17.7100
            15  O5x O    21.4200  -21.8400
            16  C1a C    24.9900  -18.4100
            17  C1a C    28.6300  -16.3100
            18  C1x C    31.0549  -19.1100
            19  C1x C    31.0549  -17.7100
            20  C1z C    29.8424  -17.0100
            21  C5a C    29.8424  -15.6102
            22  O5a O    28.6132  -14.9003
            23  C1a C    31.0380  -14.9198
            24  O1a O    31.0379  -16.3196
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   20  24 1 #Down
///
ENTRY       D08053                      Drug
NAME        Hydroxyprogesterone 17alfa-acetate;
            Gestageno (TN)
FORMULA     C23H32O4
EXACT_MASS  372.2301
MOL_WEIGHT  372.4978
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DA03
            Chemical structure group: DG00467
            Product (DG00467): D00949<JP/US>
EFFICACY    Menstruation disorder agent, Progesterone receptor agonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 17308-02-0
            PubChem: 96024746
            LigandBox: D08053
            NIKKAJI: J287.002I
ATOM        27
            1   C1z C    28.7132  -17.0040
            2   C1z C    27.5289  -17.7007
            3   C1x C    29.8975  -17.7007
            4   O7a O    29.8975  -16.3074
            5   C5a C    28.7828  -15.6804
            6   C1y C    27.5289  -19.0243
            7   C1x C    26.3445  -17.0040
            8   C1a C    27.5289  -16.3074
            9   C1x C    29.8975  -19.0243
            10  C7a C    31.0818  -17.0040
            11  C1a C    27.5289  -14.9837
            12  O5a O    29.9671  -14.9837
            13  C1y C    26.3445  -19.7210
            14  C1x C    25.1602  -17.7007
            15  C1a C    32.2661  -16.3074
            16  O6a O    31.0818  -18.3973
            17  C1y C    25.1602  -19.0243
            18  C1x C    26.3445  -21.1143
            19  C1z C    23.9759  -19.7210
            20  C1x C    25.1602  -21.7413
            21  C2y C    23.9759  -21.0446
            22  C1x C    22.7916  -19.0243
            23  C1a C    23.9759  -18.3277
            24  C2x C    22.7916  -21.7413
            25  C1x C    21.6073  -19.7210
            26  C5x C    21.6073  -21.0446
            27  O5x O    20.4230  -21.7413
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   21  24 2
            24   22  25 1
            25   24  26 1
            26   26  27 2
            27    6   9 1
            28   14  17 1
            29   20  21 1
            30   25  26 1
///
ENTRY       D08054                      Drug
NAME        Hydroxyzine (INN);
            Marex (TN)
FORMULA     C21H27ClN2O2
EXACT_MASS  374.1761
MOL_WEIGHT  374.9043
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07045
            ATC code: N05BB01
            Chemical structure group: DG00912
            Product (DG00912): D00672<JP/US> D01096<JP/US>
EFFICACY    Tranquilizer, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 68-88-2
            PubChem: 96024747
            ChEBI: 5818
            LigandBox: D08054
            NIKKAJI: J4.860G
ATOM        26
            1   C8x C    21.0700  -18.2700
            2   C8y C    21.0700  -19.6700
            3   C8x C    22.2600  -20.3700
            4   C8x C    23.5200  -19.6700
            5   C8y C    23.5200  -18.2700
            6   C8x C    22.2600  -17.5700
            7   C8x C    25.9000  -19.6700
            8   C8y C    25.9000  -18.2700
            9   C1c C    24.7100  -17.5700
            10  N1y N    24.7100  -16.1700
            11  C1x C    25.9000  -15.4700
            12  C1x C    25.9000  -14.0700
            13  N1y N    24.7100  -13.3700
            14  C1x C    23.5200  -14.0700
            15  C1x C    23.5200  -15.4700
            16  C8x C    27.1600  -20.3700
            17  C8x C    28.3500  -19.6700
            18  C8x C    28.3500  -18.2700
            19  C8x C    27.1600  -17.5700
            20  X   Cl   19.8800  -20.3700
            21  C1b C    24.7100  -11.9700
            22  C1b C    25.9000  -11.2700
            23  O2a O    27.0900  -11.9700
            24  C1b C    28.2800  -11.2700
            25  C1b C    29.4700  -11.9700
            26  O1a O    30.6600  -11.2700
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 2
            22    2  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
///
ENTRY       D08056                      Drug
NAME        Ibandronic acid (INN)
FORMULA     C9H23NO7P2
EXACT_MASS  319.095
MOL_WEIGHT  319.2289
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA06
            Chemical structure group: DG00785
            Product (DG00785): D04486<JP/US>
EFFICACY    Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 114084-78-5
            PubChem: 96024748
            PDB-CCD: BFQ
            LigandBox: D08056
            NIKKAJI: J476.066B
ATOM        19
            1   P1b P    20.5800  -19.3200
            2   O1c O    20.5800  -17.9200
            3   O1c O    19.1800  -19.3200
            4   O1c O    20.5800  -20.7200
            5   C1d C    21.9800  -19.3200
            6   P1b P    23.3800  -19.3200
            7   C1b C    21.9800  -17.9200
            8   O1a O    21.9800  -20.7200
            9   O1c O    24.7800  -19.3200
            10  O1c O    23.3800  -17.9200
            11  O1c O    23.3800  -20.7200
            12  C1b C    23.1700  -17.2200
            13  N1c N    23.1700  -15.8200
            14  C1b C    24.3600  -15.1200
            15  C1a C    21.9800  -15.1200
            16  C1b C    25.6200  -15.8200
            17  C1b C    26.8100  -15.1200
            18  C1b C    28.0000  -15.8200
            19  C1a C    29.1900  -15.1200
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       D08057                      Drug
NAME        Ibopamine hydrochloride;
            Scandine (TN)
FORMULA     C17H25NO4. HCl
EXACT_MASS  343.155
MOL_WEIGHT  343.8456
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
            Neuropsychiatric agent
             DG01472  Dopamine agonist
REMARK      ATC code: C01CA16 S01FB03
            Chemical structure group: DG00223
EFFICACY    Mydriatic, Cardiotonic, Dopamine receptor agonist
COMMENT     Dopamine derivative
            Treatment of congestive heart failure
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 75011-65-3
            PubChem: 96024749
            LigandBox: D08057
            NIKKAJI: J350.197C
ATOM        23
            1   X   Cl   26.9092  -20.5967
            2   C8y C    19.7400  -14.9800
            3   C8y C    19.7400  -16.4500
            4   C8x C    21.0000  -17.1500
            5   C8x C    22.1900  -16.4500
            6   C8y C    22.1900  -14.9800
            7   C8x C    21.0000  -14.2800
            8   C1b C    23.4500  -14.2800
            9   C1b C    24.6400  -14.9800
            10  N1b N    25.8300  -14.2800
            11  C1a C    27.0200  -14.9800
            12  O7a O    18.5500  -14.2800
            13  O7a O    18.5500  -17.1500
            14  C7a C    17.3600  -14.9800
            15  C1c C    16.1700  -14.3500
            16  O6a O    17.3600  -16.4500
            17  C1a C    14.9800  -14.9800
            18  C1a C    16.1700  -12.8800
            19  C7a C    18.5500  -18.5500
            20  C1c C    17.3600  -19.2500
            21  O6a O    19.8100  -19.2500
            22  C1a C    16.1700  -18.5500
            23  C1a C    17.3600  -20.6500
BOND        22
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    2  12 1
            12    3  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1
            18   13  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1
///
ENTRY       D08058                      Drug
NAME        Ibuprofen arginine salt;
            Zafen (TN)
FORMULA     C13H18O2. C6H14N4O2
EXACT_MASS  380.2424
MOL_WEIGHT  380.4818
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 96024750
            LigandBox: D08058
ATOM        27
            1   O6a O    24.3600  -17.6400
            2   C6a C    23.1700  -18.3400
            3   C1c C    21.9800  -17.6400
            4   O6a O    23.1700  -19.7400
            5   C8y C    20.7900  -18.3400
            6   C8x C    19.5300  -17.6400
            7   C8x C    18.3400  -18.3400
            8   C8y C    18.3400  -19.7400
            9   C8x C    19.5300  -20.4400
            10  C8x C    20.7900  -19.7400
            11  C1b C    17.1500  -20.4400
            12  C1c C    15.8900  -19.7400
            13  C1a C    14.7000  -20.4400
            14  C1a C    15.8900  -18.3400
            15  C1a C    21.9800  -16.2400
            16  N1a N    37.1000  -18.9000
            17  C2c C    35.8400  -18.2000
            18  N1b N    34.6500  -18.9000
            19  C1b C    33.4600  -18.2000
            20  C1b C    32.2000  -18.9000
            21  C1b C    31.0100  -18.2000
            22  C1c C    29.8200  -18.9000
            23  C6a C    28.5600  -18.2000
            24  N2a N    35.8400  -16.8000
            25  N1a N    29.8200  -20.3000
            26  O6a O    27.3700  -18.9000
            27  O6a O    28.5600  -16.8000
BOND        26
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   17  24 2
            24   22  25 1 #Down
            25   23  26 1
            26   23  27 2
///
ENTRY       D08059                      Drug
NAME        Ibuprofen sodium;
            Ibuprofen sodium anhydrous;
            Esprenit (TN)
FORMULA     C13H17O2. Na
EXACT_MASS  228.1126
MOL_WEIGHT  228.2626
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 31121-93-4
            PubChem: 96024751
            LigandBox: D08059
            NIKKAJI: J27.647B
ATOM        16
            1   O6a O    28.9800  -17.2200 #-
            2   C6a C    27.7900  -17.9200
            3   C1c C    26.6000  -17.2200
            4   O6a O    27.7900  -19.3200
            5   C8y C    25.4100  -17.9200
            6   C8x C    24.1500  -17.2200
            7   C8x C    22.9600  -17.9200
            8   C8y C    22.9600  -19.3200
            9   C8x C    24.1500  -20.0200
            10  C8x C    25.4100  -19.3200
            11  C1b C    21.7700  -20.0200
            12  C1c C    20.5100  -19.3200
            13  C1a C    19.3200  -20.0200
            14  C1a C    20.5100  -17.9200
            15  C1a C    26.6000  -15.8200
            16  Z   Na   31.7800  -18.6200 #+
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
///
ENTRY       D08060                      Drug
NAME        Ibutilide (INN)
FORMULA     C20H36N2O3S
EXACT_MASS  384.2447
MOL_WEIGHT  384.5764
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      Same as: C07753
            ATC code: C01BD05
            Chemical structure group: DG00205
            Product (DG00205): D00648<US>
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Sematilide derivative
TARGET      KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 122647-31-8
            PubChem: 96024752
            ChEBI: 5856
            LigandBox: D08060
            NIKKAJI: J362.100F
ATOM        26
            1   C8y C    26.1100  -18.2700
            2   C8x C    26.1100  -19.6700
            3   C8x C    27.3000  -17.5700
            4   C1c C    24.8500  -17.5700
            5   C8x C    27.3000  -20.4400
            6   C8x C    28.5600  -18.2700
            7   C1b C    23.6600  -18.2700
            8   O1a O    24.8500  -16.1700
            9   C8y C    28.5600  -19.6700
            10  C1b C    22.4000  -17.5700
            11  N1b N    29.7500  -20.3700
            12  C1b C    21.2100  -18.2700
            13  S4a S    31.0100  -19.6700
            14  N1c N    20.0200  -17.5700
            15  C1a C    32.2000  -20.3700
            16  O3c O    29.7500  -18.9700
            17  O3c O    32.0600  -18.9700
            18  C1b C    20.0200  -16.1700
            19  C1a C    21.2100  -15.4700
            20  C1b C    18.8076  -18.2700
            21  C1b C    17.5951  -17.5700
            22  C1b C    16.3827  -18.2700
            23  C1b C    15.1703  -17.5700
            24  C1b C    13.9578  -18.2700
            25  C1b C    12.7454  -17.5700
            26  C1a C    11.5330  -18.2700
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18    6   9 2
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
///
ENTRY       D08061                      Drug
NAME        Icosapent (INN);
            Eicosapentaenoic acid
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
REMARK      Same as: C06428
EFFICACY    Anticoagulant, Platelet aggregation inhibitor
DBLINKS     CAS: 10417-94-4
            PubChem: 96024753
            ChEBI: 28364
            PDB-CCD: EPA
            LigandBox: D08061
            NIKKAJI: J343.473G
ATOM        22
            1   C2b C    21.4900  -18.2700
            2   C2b C    22.8900  -18.2700
            3   C1b C    20.2300  -18.9700
            4   C1b C    24.0800  -18.9700
            5   C2b C    19.0400  -18.2700
            6   C2b C    25.2700  -18.2700
            7   C2b C    17.6400  -18.2700
            8   C2b C    26.6700  -18.2700
            9   C1b C    16.4500  -18.9700
            10  C1b C    27.9300  -18.9700
            11  C1b C    15.1900  -18.2700
            12  C2b C    29.1200  -18.2700
            13  C1b C    14.0000  -18.9700
            14  C2b C    30.5200  -18.2700
            15  C6a C    12.8100  -18.2700
            16  C1b C    31.7100  -18.9700
            17  O6a O    11.5500  -18.9700
            18  O6a O    12.8100  -16.8700
            19  C2b C    32.9700  -18.2700
            20  C2b C    34.3700  -18.2700
            21  C1b C    35.5600  -18.9700
            22  C1a C    36.7500  -18.2700
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
///
ENTRY       D08062                      Drug
NAME        Idarubicin (INN);
            Zavedos (TN)
FORMULA     C26H27NO9
EXACT_MASS  497.1686
MOL_WEIGHT  497.4939
SOURCE      Streptomyces peucetius [TAX:1950]
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01DB06
            Chemical structure group: DG00700
            Product (DG00700): D01747<JP/US>
EFFICACY    Antibiotic, Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 58957-92-9
            PubChem: 96024754
            PDB-CCD: DM5
            LigandBox: D08062
            NIKKAJI: J32.515E
ATOM        36
            1   C8x C    16.3100  -15.1900
            2   C8x C    16.3100  -16.5900
            3   C8x C    17.5000  -17.2900
            4   C8y C    18.7600  -16.5900
            5   C8y C    18.7600  -15.1900
            6   C8x C    17.5000  -14.5600
            7   C5x C    19.9500  -17.2900
            8   C8y C    21.1400  -16.5900
            9   C8y C    21.1400  -15.1900
            10  C5x C    19.9500  -14.5600
            11  C8y C    22.4000  -17.2900
            12  C8y C    23.5900  -16.5900
            13  C8y C    23.5900  -15.1900
            14  C8y C    22.4000  -14.5600
            15  C1y C    24.7800  -17.2900
            16  C1x C    26.0400  -16.5900
            17  C1z C    26.0400  -15.1900
            18  C1x C    24.7800  -14.5600
            19  O5x O    19.9500  -13.1600
            20  O5x O    19.9500  -18.6900
            21  O1a O    22.4000  -13.1600
            22  O1a O    22.4000  -18.6900
            23  C5a C    27.2300  -14.3500
            24  C1a C    28.3500  -14.9800
            25  O5a O    27.2300  -12.9500
            26  O1a O    27.2300  -16.0300
            27  O2a O    24.7800  -18.6900
            28  C1y C    25.9700  -19.3900
            29  C1x C    25.9700  -20.7900
            30  C1y C    27.2300  -21.4900
            31  C1y C    28.3500  -20.7900
            32  C1y C    28.3500  -19.3900
            33  O2x O    27.2300  -18.6900
            34  C1a C    29.5400  -18.6900
            35  O1a O    29.5400  -21.4900
            36  N1a N    27.2300  -22.8900
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   10  19 2
            23    7  20 2
            24   14  21 1
            25   11  22 1
            26   17  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   17  26 1 #Down
            30   15  27 1 #Down
            31   28  27 1 #Down
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   32  34 1 #Up
            39   31  35 1 #Up
            40   30  36 1 #Up
///
ENTRY       D08063                      Drug
NAME        Idrocilamide (INN);
            Srilane (TN)
FORMULA     C11H13NO2
EXACT_MASS  191.0946
MOL_WEIGHT  191.2264
REMARK      ATC code: M02AX05
EFFICACY    Muscle relaxant
DBLINKS     CAS: 6961-46-2
            PubChem: 96024755
            LigandBox: D08063
            NIKKAJI: J8.866H
ATOM        14
            1   C8x C    11.5500  -18.5500
            2   C8x C    11.5500  -19.9500
            3   C8x C    12.7624  -20.6500
            4   C8x C    13.9749  -19.9500
            5   C8y C    13.9749  -18.5500
            6   C8x C    12.7624  -17.8500
            7   C2b C    15.2124  -17.8500
            8   C2b C    16.4249  -18.5500
            9   C5a C    17.6373  -17.8500
            10  N1b N    18.8497  -18.5500
            11  C1b C    20.0622  -17.8500
            12  C1b C    21.2746  -18.5500
            13  O1a O    22.4870  -17.8500
            14  O5a O    17.6373  -16.4500
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
///
ENTRY       D08064                      Drug
NAME        Ifenprodil (INN)
FORMULA     C21H27NO2
EXACT_MASS  325.2042
MOL_WEIGHT  325.4446
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      ATC code: C04AX28
            Chemical structure group: DG00292
            Product (DG00292): D01445<JP>
EFFICACY    Vasodilator (peripheral), alpha-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 23210-56-2
            PubChem: 96024756
            LigandBox: D08064
            NIKKAJI: J11.459F
ATOM        24
            1   C8x C    18.0600  -18.2700
            2   C8y C    18.0600  -19.6700
            3   C8x C    19.2500  -20.3700
            4   C8x C    20.5100  -19.6700
            5   C8y C    20.5100  -18.2700
            6   C8x C    19.2500  -17.5700
            7   C1c C    21.7000  -17.5700
            8   O1a O    16.8700  -20.3700
            9   C1c C    22.8900  -18.2700
            10  N1y N    24.1500  -17.5700
            11  C1a C    22.8900  -19.6700
            12  O1a O    21.7000  -16.1700
            13  C1x C    25.3400  -18.2700
            14  C1x C    26.5300  -17.5700
            15  C1y C    26.5300  -16.1700
            16  C1x C    25.3400  -15.4700
            17  C1x C    24.1500  -16.1700
            18  C1b C    27.7900  -15.4700
            19  C8y C    28.9800  -16.1700
            20  C8x C    28.9800  -17.5700
            21  C8x C    30.1700  -18.2700
            22  C8x C    31.4300  -17.5700
            23  C8x C    31.4300  -16.1700
            24  C8x C    30.1700  -15.4700
BOND        26
            1     3   4 2
            2     9  11 1
            3    19  20 2
            4    20  21 1
            5    21  22 2
            6    22  23 1
            7    23  24 2
            8    24  19 1
            9     4   5 1
            10    7  12 1
            11    5   6 2
            12    6   1 1
            13    5   7 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  10 1
            20    2   8 1
            21   15  18 1
            22    1   2 2
            23   18  19 1
            24    7   9 1
            25    2   3 1
            26    9  10 1
///
ENTRY       D08065                      Drug
NAME        Iloprost tromethamine;
            Iloprost trometamol;
            Ventavis (TN)
FORMULA     C22H32O4. C4H11NO3
EXACT_MASS  481.304
MOL_WEIGHT  481.6221
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
REMARK      ATC code: B01AC11
            Chemical structure group: DG00158
            Product (DG00158): D02721<JP/US>
EFFICACY    Anticoagulant, Antihypertensive, Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
INTERACTION  
DBLINKS     CAS: 697225-02-8
            PubChem: 96024757
            LigandBox: D08065
ATOM        34
            1   C1b C    27.5562  -15.9840
            2   C1d C    28.7702  -16.6849
            3   O1a O    26.3422  -16.6849
            4   C1b C    29.9673  -15.9936
            5   O1a O    31.1563  -16.6800
            6   C1b C    28.7703  -18.0866
            7   N1a N    28.7938  -15.2833
            8   O1a O    29.9675  -18.7779
            9   C1x C    11.8300  -19.3200
            10  C1y C    12.6700  -20.4400
            11  C1y C    14.0000  -19.9500
            12  C1y C    14.0000  -18.5500
            13  C1y C    12.6700  -18.1300
            14  O1a O    12.1800  -21.7700
            15  C1x C    14.8400  -17.4300
            16  C2y C    14.0000  -16.3100
            17  C1x C    12.6700  -16.7300
            18  C2b C    15.2600  -20.6500
            19  C2b C    16.4500  -19.9500
            20  C1c C    17.5700  -20.6500
            21  C1c C    18.7600  -20.0200
            22  C1b C    19.9500  -20.6500
            23  C1a C    18.7600  -18.5500
            24  C3b C    21.1400  -20.0200
            25  C3b C    22.4000  -19.3200
            26  C1a C    23.5900  -18.6200
            27  O1a O    17.5700  -22.1200
            28  C2b C    14.4200  -14.9800
            29  C1b C    13.4400  -13.9300
            30  C1b C    12.1100  -14.2100
            31  C1b C    11.1300  -13.1600
            32  C6a C     9.8000  -13.4400
            33  O6a O     8.8900  -12.3900
            34  O6a O     9.3800  -14.7700
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12    9  13 1
            13   10  14 1 #Down
            14   12  15 1 #Down
            15   15  16 1
            16   16  17 1
            17   13  17 1 #Down
            18   11  18 1 #Up
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   24  25 3
            26   25  26 1
            27   20  27 1 #Down
            28   16  28 2
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   32  34 2
///
ENTRY       D08066                      Drug
NAME        Imatinib (INN);
            Glamox (TN)
FORMULA     C29H31N7O
EXACT_MASS  493.259
MOL_WEIGHT  493.6027
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EA01
            Chemical structure group: DG00710
            Product (DG00710): D01441<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      BCR-ABL [HSA:25] [KO:K06619]
            FIP1L1-PDGFRA [HSA:5156] [KO:K04363]
            KIT (CD117) [HSA:3815] [KO:K05091]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 152459-95-5
            PubChem: 96024758
            ChEBI: 45783
            PDB-CCD: STI
            LigandBox: D08066
            NIKKAJI: J1.337.143A
ATOM        37
            1   C8x C    29.6100  -16.8000
            2   C8y C    29.6100  -15.4000
            3   C8x C    28.4200  -14.7000
            4   C8x C    27.1600  -15.4000
            5   C8y C    27.1600  -16.8000
            6   C8x C    28.4200  -17.5000
            7   C5a C    25.9700  -17.5000
            8   N1b N    24.7800  -16.8000
            9   C8y C    23.5900  -17.5000
            10  C8x C    22.3300  -16.8000
            11  C8y C    21.1400  -17.5000
            12  C8y C    21.1400  -18.9000
            13  C8x C    22.3300  -19.6000
            14  C8x C    23.5900  -18.9000
            15  N1b N    19.9500  -16.8700
            16  C8y C    18.6900  -17.5700
            17  N5x N    17.5000  -16.8700
            18  C8y C    16.3100  -17.5700
            19  C8x C    16.3100  -18.9700
            20  C8x C    17.5000  -19.6700
            21  N5x N    18.6900  -18.9700
            22  C8y C    15.0500  -16.8700
            23  C8x C    15.0500  -15.4700
            24  N5x N    13.8600  -14.7700
            25  C8x C    12.6000  -15.4700
            26  C8x C    12.6000  -16.8700
            27  C8x C    13.8600  -17.5700
            28  C1b C    30.8000  -14.7000
            29  N1y N    32.0600  -15.4000
            30  C1x C    32.0600  -16.8000
            31  C1x C    33.2500  -17.5000
            32  N1y N    34.4400  -16.8000
            33  C1x C    34.4400  -15.4000
            34  C1x C    33.2500  -14.7000
            35  C1a C    35.7000  -17.5000
            36  O5a O    25.9700  -18.9000
            37  C1a C    19.9500  -19.6000
BOND        41
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19    2  28 1
            20   12  13 1
            21   28  29 1
            22   13  14 2
            23   14   9 1
            24   11  15 1
            25    5   7 1
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   33  34 1
            31   34  29 1
            32   15  16 1
            33   32  35 1
            34    7  36 2
            35    7   8 1
            36   12  37 1
            37    1   2 2
            38    8   9 1
            39    2   3 1
            40   16  17 2
            41   17  18 1
///
ENTRY       D08067                      Drug
NAME        Azilsartan medoxomil (USAN)
FORMULA     C30H24N4O8
EXACT_MASS  568.1594
MOL_WEIGHT  568.5336
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
REMARK      ATC code: C09CA09
            Chemical structure group: DG00351
            Product (DG00351): D08864<JP> D08865<US>
            Product (mixture): D10589<US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 863031-21-4
            PubChem: 124490300
            ChEBI: 68845
            LigandBox: D08067
ATOM        42
            1   C8y C    28.7000  -21.1400
            2   N4y N    28.2800  -19.8100
            3   C8y C    30.1000  -21.1400
            4   C8y C    28.0000  -22.3300
            5   C8y C    29.4000  -18.9700
            6   C1b C    27.0900  -19.1100
            7   N5x N    30.5900  -19.8100
            8   C8x C    30.8000  -22.3300
            9   C8x C    28.7000  -23.5200
            10  C7a C    27.3000  -23.5200
            11  O2a O    29.4000  -17.5700
            12  C8y C    25.9000  -19.8100
            13  C8x C    30.1000  -23.5200
            14  O6a O    28.0000  -24.7800
            15  C1b C    30.6600  -16.8700
            16  C8x C    24.6400  -19.1800
            17  C8x C    25.9000  -21.2100
            18  C1a C    30.6600  -15.4700
            19  C8x C    23.4500  -19.8800
            20  C8x C    24.7100  -21.9800
            21  C8y C    23.4500  -21.2800
            22  C8y C    22.2600  -21.9800
            23  C8y C    21.0000  -21.3500
            24  C8x C    22.2600  -23.3800
            25  C8y C    21.0000  -19.8800
            26  C8x C    19.8100  -22.0500
            27  C8x C    21.0700  -24.1500
            28  N4x N    19.8800  -19.1100
            29  N5x N    22.1200  -19.0400
            30  C8x C    19.8100  -23.4500
            31  C8y C    20.3000  -17.7800
            32  O7x O    21.7000  -17.7800
            33  O6a O    19.3900  -16.6600
            34  O7a O    25.9000  -23.5200
            35  C1b C    25.2000  -24.7324
            36  C8y C    25.8904  -25.9279
            37  C8y C    25.4778  -27.2348
            38  O7x O    26.5915  -28.0338
            39  C8y C    27.6955  -27.2215
            40  O7x O    27.2641  -25.9206
            41  C1a C    24.1529  -27.6759
            42  O6a O    29.0543  -27.6540
BOND        47
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32    5   7 2
            33    9  13 1
            34   20  21 2
            35   27  30 2
            36   31  32 1
            37   31  33 2
            38   10  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   36  40 1
            46   37  41 1
            47   39  42 2
///
ENTRY       D08068                      Drug
NAME        Imidapril (INN);
            Hipertene (TN)
FORMULA     C20H27N3O6
EXACT_MASS  405.19
MOL_WEIGHT  405.4449
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA16
            Chemical structure group: DG00347
            Product (DG00347): D01549<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Imidaprilat [CPD:C21519]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 89371-37-9
            PubChem: 96024759
            ChEBI: 135654
            LigandBox: D08068
ATOM        29
            1   C8x C    15.6800  -19.1100
            2   C8x C    15.6800  -20.5100
            3   C8x C    16.9400  -21.2100
            4   C8x C    18.1300  -20.5100
            5   C8y C    18.1300  -19.1100
            6   C8x C    16.9400  -18.4100
            7   C1b C    19.3900  -18.4100
            8   C1b C    20.5800  -19.1100
            9   C1c C    21.8400  -18.4100
            10  N1b N    23.0300  -19.1100
            11  C1c C    24.2200  -18.4100
            12  C5a C    25.4800  -19.1100
            13  N1y N    26.6700  -18.4100
            14  C7a C    21.8400  -17.0100
            15  C1a C    24.2200  -17.0100
            16  O6a O    23.0300  -16.3100
            17  O7a O    20.5800  -16.3100
            18  C1b C    19.3900  -17.0100
            19  C1a C    18.2000  -16.3100
            20  O5a O    25.4800  -20.5100
            21  C5x C    27.7900  -19.2500
            22  N1y N    28.9100  -18.4100
            23  C1x C    28.4900  -17.0800
            24  C1y C    27.0900  -17.0800
            25  O5x O    27.7900  -20.6500
            26  C1a C    30.1000  -19.1100
            27  O6a O    27.0900  -14.7000
            28  C6a C    26.3900  -15.8900
            29  O6a O    24.9900  -15.8900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1 #Up
            15   11  15 1 #Up
            16   14  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   12  20 2
            21   13  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   13  24 1
            26   21  25 2
            27   22  26 1
            28   27  28 1
            29   24  28 1 #Down
            30   28  29 2
///
ENTRY       D08069                      Drug
NAME        Imidocarb (INN);
            Imizol [veterinary] (TN)
FORMULA     C19H20N6O
EXACT_MASS  348.1699
MOL_WEIGHT  348.4017
REMARK      Chemical structure group: DG01929
EFFICACY    Antiprotozoal
COMMENT     Carbamide derivative
DBLINKS     CAS: 27885-92-3
            PubChem: 96024760
            LigandBox: D08069
            NIKKAJI: J20.350E
ATOM        26
            1   C8y C    19.3200  -18.2000
            2   C8x C    19.3200  -19.6000
            3   C8x C    20.5800  -20.3000
            4   C8x C    21.7700  -19.6000
            5   C8y C    21.7700  -18.2000
            6   C8x C    20.5800  -17.5000
            7   C2y C    18.1300  -17.5000
            8   N1x N    18.1300  -16.1000
            9   C1x C    16.8000  -15.6800
            10  C1x C    15.9600  -16.8000
            11  N2x N    16.8000  -17.9200
            12  N1b N    23.0300  -17.4300
            13  C5a C    24.2200  -18.1300
            14  N1b N    25.4100  -17.5000
            15  O5a O    24.2200  -19.6000
            16  C8y C    26.6000  -18.2000
            17  C8x C    26.6000  -19.6000
            18  C8x C    27.8600  -20.3000
            19  C8x C    29.0500  -19.6000
            20  C8y C    29.0500  -18.2000
            21  C8x C    27.8600  -17.4300
            22  C2y C    30.2400  -17.5000
            23  N2x N    31.5700  -17.8500
            24  C1x C    32.3400  -16.7300
            25  C1x C    31.5000  -15.6100
            26  N1x N    30.2400  -16.1000
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
///
ENTRY       D08070                      Drug
NAME        Imipramine (INN);
            Tofranil (TN)
FORMULA     C19H24N2
EXACT_MASS  280.1939
MOL_WEIGHT  280.4073
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07049
            ATC code: N06AA02
            Chemical structure group: DG00928
            Product (DG00928): D00815<JP/US> D08071<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Active form of prodrug: Desipramine [DR:D07791]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 50-49-7
            PubChem: 96024761
            ChEBI: 47499
            PDB-CCD: IXX
            LigandBox: D08070
            NIKKAJI: J8.587A
ATOM        21
            1   C1x C    22.9600  -21.1400
            2   C8y C    22.1200  -20.0200
            3   C8y C    22.4700  -18.6900
            4   N1y N    23.7300  -18.1300
            5   C1x C    24.3600  -21.1400
            6   C8y C    24.9900  -18.7600
            7   C8y C    25.2700  -20.0900
            8   C8x C    21.4200  -17.7100
            9   C8x C    20.0900  -18.1300
            10  C8x C    19.7400  -19.4600
            11  C8x C    20.7900  -20.4400
            12  C8x C    26.6000  -20.5100
            13  C8x C    27.6500  -19.6000
            14  C8x C    27.3700  -18.2000
            15  C8x C    26.0400  -17.7800
            16  C1b C    23.7300  -16.7300
            17  C1b C    24.9200  -16.0300
            18  C1b C    26.1100  -16.7300
            19  N1c N    27.3700  -16.1000
            20  C1a C    28.5600  -16.8000
            21  C1a C    27.3700  -14.7000
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D08071                      Drug
NAME        Imipramine pamoate (USP);
            Imipramine embonate;
            Tofranil-pm (TN)
FORMULA     (C19H24N2)2. C23H16O6
EXACT_MASS  948.4826
MOL_WEIGHT  949.1841
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06AA02
            Chemical structure group: DG00928
            Product (DG00928): D00815<JP/US> D08071<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Depression [DS:H01646]
COMMENT     Active form of prodrug: Desipramine [DR:D07791]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 10075-24-8
            PubChem: 96024762
            LigandBox: D08071
            NIKKAJI: J245.438F
ATOM        71
            1   C1x C    19.6700  -22.5400
            2   C8y C    18.8300  -21.4200
            3   C8y C    19.1800  -20.0200
            4   N1y N    20.4400  -19.4600
            5   C1x C    21.0700  -22.5400
            6   C8y C    21.7000  -20.0900
            7   C8y C    21.9800  -21.4900
            8   C8x C    18.1300  -19.0400
            9   C8x C    16.8000  -19.4600
            10  C8x C    16.4500  -20.7900
            11  C8x C    17.5000  -21.8400
            12  C8x C    23.3100  -21.9100
            13  C8x C    24.3600  -21.0000
            14  C8x C    24.0800  -19.5300
            15  C8x C    22.7500  -19.1100
            16  C1b C    20.4400  -18.0600
            17  C1b C    21.6300  -17.3600
            18  C1b C    22.8200  -18.0600
            19  N1c N    24.0800  -17.4300
            20  C1a C    25.2700  -18.1300
            21  C1a C    24.0800  -16.0300
            22  C8x C    29.6800  -20.6500
            23  C8x C    29.6800  -21.9800
            24  C8x C    30.8700  -22.6800
            25  C8x C    32.0600  -21.9800
            26  C8y C    32.0600  -20.6500
            27  C8y C    30.8700  -19.9500
            28  C8y C    33.2500  -19.9500
            29  C8y C    33.2500  -18.5500
            30  C8y C    32.0600  -17.9200
            31  C8x C    30.8700  -18.5500
            32  C1b C    35.0700  -20.7900
            33  C8y C    36.6800  -19.9500
            34  C8y C    37.8700  -20.6500
            35  C8y C    39.0600  -19.9500
            36  C8x C    39.0600  -18.5500
            37  C8y C    37.8700  -17.9200
            38  C8y C    36.6800  -18.6200
            39  C8x C    37.8700  -21.9800
            40  C8x C    39.0600  -22.6800
            41  C8x C    40.2500  -21.9800
            42  C8x C    40.2500  -20.6500
            43  C6a C    32.0600  -16.5200
            44  O6a O    33.2500  -15.8200
            45  O6a O    30.8700  -15.8200
            46  C6a C    37.8700  -16.5200
            47  O6a O    36.6800  -15.8200
            48  O6a O    39.0600  -15.8200
            49  O1a O    34.4400  -17.9200
            50  O1a O    35.4900  -17.9200
            51  C1x C    19.6700  -22.5400
            52  C1x C    21.0700  -22.5400
            53  C8y C    21.9800  -21.4900
            54  C8y C    21.7000  -20.0900
            55  N1y N    20.4400  -19.4600
            56  C8y C    19.1800  -20.0200
            57  C8y C    18.8300  -21.4200
            58  C8x C    17.5000  -21.8400
            59  C8x C    16.4500  -20.7900
            60  C8x C    16.8000  -19.4600
            61  C8x C    18.1300  -19.0400
            62  C1b C    20.4400  -18.0600
            63  C1b C    21.6300  -17.3600
            64  C1b C    22.8200  -18.0600
            65  N1c N    24.0800  -17.4300
            66  C1a C    25.2700  -18.1300
            67  C1a C    24.0800  -16.0300
            68  C8x C    22.7500  -19.1100
            69  C8x C    24.0800  -19.5300
            70  C8x C    24.3600  -21.0000
            71  C8x C    23.3100  -21.9100
BOND        78
            1    22  23 2
            2    23  24 1
            3    24  25 2
            4    25  26 1
            5    26  27 2
            6    22  27 1
            7    26  28 1
            8    28  29 2
            9    29  30 1
            10   30  31 2
            11   27  31 1
            12   28  32 1
            13   32  33 1
            14   33  34 1
            15   34  35 2
            16   35  36 1
            17   36  37 2
            18   37  38 1
            19   33  38 2
            20   34  39 1
            21   39  40 2
            22   40  41 1
            23   41  42 2
            24   35  42 1
            25   30  43 1
            26   43  44 2
            27   43  45 1
            28   37  46 1
            29   46  47 2
            30   46  48 1
            31   29  49 1
            32   38  50 1
            33    3   4 1
            34    1   5 1
            35    4   6 1
            36    2   3 1
            37    5   7 1
            38    1   2 1
            39    6   7 1
            40    3   8 2
            41    8   9 1
            42    9  10 2
            43   10  11 1
            44    2  11 2
            45    7  12 2
            46   12  13 1
            47   13  14 2
            48   14  15 1
            49    6  15 2
            50    4  16 1
            51   16  17 1
            52   17  18 1
            53   18  19 1
            54   19  20 1
            55   19  21 1
            56   56  55 1
            57   51  52 1
            58   55  54 1
            59   57  56 1
            60   52  53 1
            61   51  57 1
            62   54  53 1
            63   56  61 2
            64   61  60 1
            65   60  59 2
            66   59  58 1
            67   57  58 2
            68   53  71 2
            69   71  70 1
            70   70  69 2
            71   69  68 1
            72   54  68 2
            73   55  62 1
            74   62  63 1
            75   63  64 1
            76   64  65 1
            77   65  66 1
            78   65  67 1
BRACKET     1    15.0500  -23.1000   15.0500  -15.2600
            1    26.9500  -15.2600   26.9500  -23.1000
            1  2
  ORIGINAL  1    1   5   7   6   4   3   2  11  10   9   8  16  17  18  19  20
            1   21  15  14  13  12
  REPEAT    1   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71
///
ENTRY       D08072                      Drug
NAME        Imipraminoxide hydrochloride;
            Elepsin (TN)
FORMULA     C19H24N2O. HCl
EXACT_MASS  332.1655
MOL_WEIGHT  332.8676
CLASS       Neuropsychiatric agent
             DG01728  Tricyclic antidepressant
REMARK      Chemical structure group: DG01542
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 19864-71-2
            PubChem: 96024763
            LigandBox: D08072
ATOM        23
            1   C1x C    21.1294  -21.0656
            2   C8y C    20.2924  -19.9496
            3   C8y C    20.6411  -18.6242
            4   N1y N    21.8967  -18.0662
            5   C1x C    22.5245  -21.0656
            6   C8y C    23.1523  -18.6940
            7   C8y C    23.4313  -20.0193
            8   C8x C    19.5949  -17.6477
            9   C8x C    18.2696  -18.0662
            10  C8x C    17.9208  -19.3915
            11  C8x C    18.9671  -20.3681
            12  C8x C    24.7566  -20.4378
            13  C8x C    25.7331  -19.5310
            14  C8x C    25.5238  -18.1360
            15  C8x C    24.1985  -17.7175
            16  C1b C    21.8967  -16.6712
            17  C1b C    23.0825  -15.9736
            18  C1b C    24.2683  -16.6712
            19  N2b N    25.5238  -16.0434
            20  C1a C    27.0584  -15.4156
            21  O3a O    24.9658  -14.7878
            22  C1a C    26.0819  -17.2989
            23  X   Cl   30.4763  -18.2057
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 1
///
ENTRY       D08073                      Drug
NAME        Incadronic acid (INN)
FORMULA     C8H19NO6P2
EXACT_MASS  287.0688
MOL_WEIGHT  287.1871
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Chemical structure group: DG01266
EFFICACY    Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 124351-85-5
            PubChem: 51092065
            LigandBox: D08073
ATOM        17
            1   C1x C    21.9883   -8.5934
            2   C1x C    23.0850   -7.7298
            3   C1x C    24.4503   -8.0412
            4   C1y C    25.0521   -9.2943
            5   C1x C    21.9883  -10.0023
            6   C1x C    24.4512  -10.5615
            7   C1x C    23.0850  -10.8731
            8   N1b N    26.4579   -9.2908
            9   C1c C    27.1688  -10.5147
            10  P1b P    28.5578  -10.5111
            11  P1b P    26.4762  -11.7213
            12  O1c O    25.7763  -12.9336
            13  O1c O    25.2639  -11.0214
            14  O1c O    27.6885  -12.4213
            15  O1c O    29.9577  -10.5111
            16  O1c O    28.5578   -9.1112
            17  O1c O    28.5578  -11.9110
BOND        17
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 2
            15   10  15 1
            16   10  16 1
            17   10  17 2
///
ENTRY       D08074                      Drug
NAME        Penbutolol (INN)
FORMULA     C18H29NO2
EXACT_MASS  291.2198
MOL_WEIGHT  291.4284
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Same as: C07416
            ATC code: C07AA23
            Chemical structure group: DG00312
EFFICACY    Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 38363-40-5
            PubChem: 96024764
            ChEBI: 7954
            LigandBox: D08074
            NIKKAJI: J22.286K
ATOM        21
            1   O2a O    16.8811  -17.8720
            2   C1b C    18.0682  -17.1737
            3   C1c C    19.3252  -17.8720
            4   C1b C    20.5123  -17.1737
            5   O1a O    19.3252  -19.2686
            6   N1b N    21.7693  -17.8720
            7   C1d C    22.9565  -17.1737
            8   C1a C    24.1670  -17.8593
            9   C1a C    22.9448  -15.7501
            10  C1a C    24.1689  -16.4737
            11  C8y C    16.8811  -19.2720
            12  C8y C    15.6700  -19.9711
            13  C8x C    15.6700  -21.3711
            14  C8x C    16.8824  -22.0712
            15  C8x C    18.0935  -21.3720
            16  C8x C    18.0935  -19.9720
            17  C1y C    14.4561  -19.2703
            18  C1x C    14.5240  -17.8504
            19  C1x C    13.2006  -17.3462
            20  C1x C    12.3121  -18.4489
            21  C1x C    13.0864  -19.6347
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    1  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
///
ENTRY       D08075                      Drug
NAME        Indanazoline (INN)
FORMULA     C12H15N3
EXACT_MASS  201.1266
MOL_WEIGHT  201.2676
REMARK      ATC code: R01AA15
            Chemical structure group: DG01393
EFFICACY    Vasoconstrictor, Sympathomimetic
DBLINKS     CAS: 40507-78-6
            PubChem: 96024765
            LigandBox: D08075
            NIKKAJI: J16.493C
ATOM        15
            1   C8x C    19.8852  -17.3734
            2   C8x C    19.8852  -18.7688
            3   C8x C    18.6293  -19.4666
            4   C8y C    17.4432  -18.7688
            5   C8y C    17.4432  -17.3734
            6   C8y C    18.6293  -16.6757
            7   C1x C    16.1175  -19.2572
            8   C1x C    15.2802  -18.0711
            9   C1x C    16.1175  -16.9548
            10  N1b N    18.6293  -15.2802
            11  C2y C    19.8873  -14.5820
            12  N2x N    19.8966  -13.1796
            13  C1x C    21.1906  -12.7786
            14  C1x C    22.0020  -13.9643
            15  N1x N    21.1896  -15.0211
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
///
ENTRY       D08076                      Drug
NAME        Indanazoline hydrochloride;
            Farial (TN)
FORMULA     C12H15N3. HCl
EXACT_MASS  237.1033
MOL_WEIGHT  237.7285
REMARK      ATC code: R01AA15
            Chemical structure group: DG01393
EFFICACY    Vasoconstrictor, Sympathomimetic
DBLINKS     CAS: 56601-85-5
            PubChem: 96024766
            LigandBox: D08076
            NIKKAJI: J586.624C
ATOM        16
            1   C8x C    18.9512  -17.3572
            2   C8x C    18.9512  -18.7526
            3   C8x C    17.6953  -19.4504
            4   C8y C    16.5092  -18.7526
            5   C8y C    16.5092  -17.3572
            6   C8y C    17.6953  -16.6595
            7   C1x C    15.1835  -19.2410
            8   C1x C    14.3463  -18.0549
            9   C1x C    15.1835  -16.9386
            10  N1b N    17.6953  -15.2640
            11  C2y C    18.9519  -14.5681
            12  N2x N    18.9594  -13.1657
            13  C1x C    20.2529  -12.7630
            14  C1x C    21.0658  -13.9476
            15  N1x N    20.2548  -15.0055
            16  X   Cl   22.8584  -17.8456
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
///
ENTRY       D08077                      Drug
NAME        Indeloxazine (INN)
FORMULA     C14H17NO2
EXACT_MASS  231.1259
MOL_WEIGHT  231.2903
REMARK      Same as: C10918
            Chemical structure group: DG02869
EFFICACY    Antidepressant
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 60929-23-9
            PubChem: 96024767
            ChEBI: 5894
            LigandBox: D08077
            NIKKAJI: J23.658F
ATOM        17
            1   C8x C    23.6600  -16.1700
            2   C8x C    23.6600  -17.5700
            3   C8y C    24.9200  -18.2700
            4   C8x C    24.9200  -15.4700
            5   C8y C    26.1100  -16.1700
            6   C8y C    26.1100  -17.5700
            7   C1x C    27.4400  -17.9900
            8   C2x C    28.2800  -16.8700
            9   C2x C    27.4400  -15.7500
            10  O2a O    24.9200  -19.6700
            11  C1b C    23.6600  -20.3700
            12  C1y C    22.4700  -19.6700
            13  C1x C    22.4700  -18.2700
            14  N1x N    21.2800  -17.5700
            15  C1x C    20.0900  -18.2700
            16  C1x C    20.0900  -19.6700
            17  O2x O    21.2800  -20.3700
BOND        19
            1     7   8 1
            2     8   9 2
            3     9   5 1
            4     4   1 2
            5     3  10 1
            6    10  11 1
            7     1   2 1
            8    11  12 1
            9     2   3 2
            10    3   6 1
            11    5   4 1
            12    5   6 2
            13    6   7 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  12 1
///
ENTRY       D08078                      Drug
NAME        Indenolol (INN)
FORMULA     C15H21NO2
EXACT_MASS  247.1572
MOL_WEIGHT  247.3327
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      Chemical structure group: DG01323
EFFICACY    Antiarrhythmic, Antihypertensive, Vasodilator, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 60607-68-3
            PubChem: 96024768
            LigandBox: D08078
            NIKKAJI: J20.856F
ATOM        18
            1   C1b C    16.3800  -19.8800
            2   C1c C    17.5924  -20.5800
            3   O2a O    15.1676  -20.5800
            4   C1b C    18.7879  -19.8896
            5   N1b N    19.9753  -20.5751
            6   O1a O    17.5925  -21.9798
            7   C1c C    21.1665  -19.8871
            8   C1a C    22.3560  -20.5738
            9   C1a C    21.1665  -18.4803
            10  C8y C    15.1676  -21.9800
            11  C8y C    13.9721  -22.6704
            12  C8y C    13.9722  -24.0704
            13  C8x C    15.1847  -24.7703
            14  C8x C    16.3802  -24.0799
            15  C8x C    16.3801  -22.6799
            16  C2x C    12.6405  -22.2379
            17  C2x C    11.8178  -23.3706
            18  C1x C    12.6408  -24.5032
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     2   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     3  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 1
///
ENTRY       D08079                      Drug
NAME        Inositol (NF);
            Inosital (TN)
FORMULA     C6H12O6
EXACT_MASS  180.0634
MOL_WEIGHT  180.1559
REMARK      Same as: C00137
            ATC code: A11HA07
EFFICACY    Supplement (vitamin B)
COMMENT     To increase survival and prevent the need for surgical intervention in late stage retinopathy of prematurity (ROP)
DBLINKS     CAS: 87-89-8
            PubChem: 96024769
            ChEBI: 17268
            PDB-CCD: INS
            LigandBox: D08079
            NIKKAJI: J4.282J
ATOM        12
            1   C1y C    23.1000  -17.2200
            2   C1y C    24.2200  -16.5200
            3   C1y C    23.1000  -18.6200
            4   O1a O    21.7000  -16.5900
            5   C1y C    25.4800  -17.2200
            6   O1a O    24.2200  -15.1900
            7   C1y C    24.2200  -19.3200
            8   O1a O    21.7700  -19.3200
            9   C1y C    25.4800  -18.6200
            10  O1a O    26.6700  -16.5200
            11  O1a O    24.2200  -20.6500
            12  O1a O    26.6000  -19.3200
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       D08080                      Drug
NAME        Insulin injection, biphasic isophane (BAN);
            Biphasic isophane insuline human (genetical recombination) injectable aqueous suspension (JP18);
            Insulin Humacart (TN)
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01802  Human insulin
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
REMARK      Product: D08080<JP>
EFFICACY    Antidiabetic, Insulin receptor agonist
COMMENT     Insulin with both rapid and intermediate action
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION CYP induction: CYP1A2 [HSA:1544]
DBLINKS     CAS: 8063-29-4
            PubChem: 96024770
///
ENTRY       D08081                      Drug
NAME        Iodohippurate sodium;
            Bristol-Myers Squibb Sodium Iodohyppurate (TN)
FORMULA     C9H7INO3. Na
EXACT_MASS  326.9368
MOL_WEIGHT  327.051
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     CAS: 133-17-5
            PubChem: 96024771
            LigandBox: D08081
ATOM        15
            1   C8x C    18.8300  -16.5900
            2   C8x C    18.8300  -17.9900
            3   C8x C    20.0900  -18.6900
            4   C8y C    21.2800  -17.9900
            5   C8y C    21.2800  -16.5900
            6   C8x C    20.0900  -15.8900
            7   X   I    22.5400  -15.8200
            8   C5a C    22.5400  -18.6900
            9   N1b N    23.7300  -17.9900
            10  O5a O    22.5400  -20.0900
            11  C1b C    24.9200  -18.6900
            12  C6a C    26.1100  -17.9900
            13  O6a O    27.3000  -18.6900 #-
            14  O6a O    26.1100  -16.5900
            15  Z   Na   29.5400  -18.7600 #+
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       D08082                      Drug
NAME        Iosarcol;
            Melitrast (TN)
FORMULA     C21H29I3N4O9
EXACT_MASS  861.9069
MOL_WEIGHT  862.1898
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     CAS: 97702-82-4
            PubChem: 96024772
            LigandBox: D08082
ATOM        37
            1   C8y C    17.5000  -16.1700
            2   C8y C    17.5000  -17.5700
            3   C8y C    18.6900  -18.2700
            4   C8y C    19.9500  -17.5700
            5   C8y C    19.9500  -16.1700
            6   C8y C    18.6900  -15.4700
            7   C5a C    21.1400  -15.4700
            8   N1c N    22.4000  -16.1700
            9   C1b C    23.5900  -15.4700
            10  C5a C    24.7800  -16.1700
            11  N1c N    26.0400  -15.4700
            12  C1b C    27.2300  -16.1700
            13  C1c C    28.4200  -15.4700
            14  C1c C    29.6800  -16.1700
            15  C1c C    30.8700  -15.4700
            16  C1c C    32.0600  -16.1700
            17  C1b C    33.3200  -15.4700
            18  O1a O    34.5100  -16.1700
            19  N1b N    16.3100  -15.4700
            20  C5a C    15.0500  -16.1700
            21  C1a C    13.8600  -15.4700
            22  X   I    18.6900  -14.0700
            23  X   I    16.3100  -18.2700
            24  X   I    21.1400  -18.2700
            25  N1b N    18.6900  -19.6700
            26  C5a C    17.5000  -20.3700
            27  C1a C    16.3100  -19.6700
            28  O5a O    17.5000  -21.7700
            29  O5a O    21.1400  -14.0700
            30  C1a C    22.4000  -17.5700
            31  O5a O    24.7800  -17.5700
            32  C1a C    26.0400  -14.0700
            33  O1a O    28.4200  -14.0700
            34  O1a O    29.6800  -17.5700
            35  O1a O    30.8700  -14.0700
            36  O1a O    32.0600  -17.5700
            37  O5a O    15.0500  -17.5700
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19    1  19 1
            20   19  20 1
            21   20  21 1
            22    6  22 1
            23    2  23 1
            24    4  24 1
            25    3  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29    7  29 2
            30    8  30 1
            31   10  31 2
            32   11  32 1
            33   13  33 1
            34   14  34 1
            35   15  35 1
            36   16  36 1
            37   20  37 2
///
ENTRY       D08083                      Drug
NAME        Vedolizumab (USAN);
            Vedolizumab (genetical recombination) (JAN);
            Entyvio (TN)
FORMULA     C6428H10072N1732O2042S42
EXACT_MASS  145544.5805
MOL_WEIGHT  145633.8605
REMARK      Therapeutic category: 2399
            ATC code: L04AA33
            Product: D08083<JP/US>
EFFICACY    Anti-inflammatory, Integrin receptor antagonist, Anti-alpha4/beta7 integrin antibody
  DISEASE   Ulcerative colitis [DS:H01466]
            Crohn's disease [DS:H00286]
COMMENT     Monoclonal antibody
            Treatment of ulcerative colitis and Crohn's disease
TARGET      ITGA4/ITGB7 [HSA:3676 3695] [KO:K06483 K06590]
INTERACTION  
DBLINKS     CAS: 943609-66-3
            PubChem: 96024773
///
ENTRY       D08084                      Drug
NAME        Meglumine ioxitalamate;
            Ioxitalamic acid meglumine;
            Telebrix gastro (TN)
FORMULA     C12H11I3N2O5. C7H17NO5
EXACT_MASS  838.8909
MOL_WEIGHT  839.1531
REMARK      ATC code: V08AA05
            Chemical structure group: DG01176
EFFICACY    Diagnostic aid (contrast medium)
INTERACTION  
DBLINKS     CAS: 29288-99-1
            PubChem: 96024774
            LigandBox: D08084
            NIKKAJI: J262.690J
ATOM        35
            1   C8y C    17.2008  -17.9701
            2   C8y C    17.2008  -19.3685
            3   C8y C    18.3895  -20.0677
            4   C8y C    19.5781  -19.3685
            5   C8y C    19.5781  -17.9701
            6   C8y C    18.3895  -17.2708
            7   C5a C    20.8367  -20.0677
            8   N1b N    22.0254  -19.3685
            9   C1b C    23.2140  -20.0677
            10  C1b C    24.4726  -19.3685
            11  O1a O    25.6612  -20.0677
            12  N1b N    15.9423  -20.0677
            13  C5a C    14.7536  -19.3685
            14  C1a C    13.5650  -20.0677
            15  X   I    15.9423  -17.2708
            16  X   I    20.8367  -17.2708
            17  X   I    18.3895  -21.4661
            18  C6a C    18.3895  -15.8724
            19  O6a O    17.1309  -15.1732
            20  O6a O    19.5781  -15.1732
            21  O5a O    14.7536  -17.9701
            22  O5a O    20.8367  -21.4661
            23  N1b N    30.2400  -18.2000
            24  C1b C    31.4524  -18.9000
            25  C1a C    29.0276  -18.9000
            26  C1c C    32.6479  -18.2096
            27  C1c C    33.8353  -18.8951
            28  C1c C    35.0265  -18.2071
            29  C1c C    36.2160  -18.8938
            30  C1b C    37.4061  -18.2065
            31  O1a O    38.5962  -18.8935
            32  O1a O    32.6480  -16.8003
            33  O1a O    33.8355  -20.2998
            34  O1a O    35.0265  -16.8003
            35  O1a O    36.2162  -20.2998
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
            15    1  15 1
            16    5  16 1
            17    3  17 1
            18    6  18 1
            19   18  19 2
            20   18  20 1
            21   13  21 2
            22    7  22 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   26  32 1 #Down
            32   27  33 1 #Down
            33   28  34 1 #Down
            34   29  35 1 #Up
///
ENTRY       D08085                      Drug
NAME        Iproniazid phosphate;
            Marsilid (TN)
FORMULA     C9H13N3O. H3PO4
EXACT_MASS  277.0828
MOL_WEIGHT  277.2142
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: N06AF05
            Chemical structure group: DG00950
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 305-33-9
            PubChem: 96024775
            LigandBox: D08085
            NIKKAJI: J237.218E
ATOM        18
            1   C8y C    13.9300  -17.9200
            2   C5a C    15.1900  -18.6200
            3   C8x C    12.7400  -18.6200
            4   C8x C    13.9300  -16.5200
            5   N1b N    16.3800  -17.9200
            6   O5a O    15.1900  -20.0200
            7   C8x C    11.5500  -17.9200
            8   C8x C    12.7400  -15.8200
            9   N1b N    17.5700  -18.6200
            10  N5x N    11.5500  -16.5200
            11  C1c C    18.8300  -17.9200
            12  C1a C    20.0200  -18.6200
            13  C1a C    18.8300  -16.5200
            14  P1b P    25.4800  -17.5000
            15  O1c O    25.4800  -16.1000
            16  O1c O    24.0800  -17.5000
            17  O1c O    26.8800  -17.5000
            18  O1c O    25.4800  -18.9000
BOND        17
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     7  10 2
            8     8  10 1
            9     9  11 1
            10    1   2 1
            11   11  12 1
            12    1   3 2
            13   11  13 1
            14   14  15 2
            15   14  16 1
            16   14  17 1
            17   14  18 1
///
ENTRY       D08086                      Drug
NAME        Irinotecan (INN);
            Biotecan (TN)
FORMULA     C33H38N4O6
EXACT_MASS  586.2791
MOL_WEIGHT  586.678
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02970  CES substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
REMARK      Same as: C16641
            ATC code: L01CE02
            Chemical structure group: DG00726
            Product (DG00726): D01061<JP/US>
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecin [CPD:C01897] derivative
            Active form of prodrug: SN-38 [CPD:C11173]
TARGET      TOP1 [HSA:7150] [KO:K03163]
METABOLISM  Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
INTERACTION  
DBLINKS     CAS: 97682-44-5
            PubChem: 96024776
            ChEBI: 80630
            PDB-CCD: CP0
            LigandBox: D08086
            NIKKAJI: J261.801J
ATOM        43
            1   C8y C    23.4500  -17.5000
            2   C8x C    23.4500  -18.9000
            3   C8x C    24.6400  -19.6000
            4   C8y C    25.8300  -18.9000
            5   C8y C    25.8300  -17.5000
            6   C8x C    24.6400  -16.8000
            7   N5x N    27.0900  -19.6000
            8   C8y C    28.2800  -18.9000
            9   C8y C    28.2800  -17.5000
            10  C8y C    27.0900  -16.8000
            11  O7a O    22.1900  -16.8000
            12  C7a C    21.0000  -17.5000
            13  O6a O    21.0000  -18.9000
            14  N1y N    19.8100  -16.8000
            15  C1x C    19.8100  -15.4700
            16  C1x C    18.5500  -14.7700
            17  C1y C    17.3600  -15.4700
            18  C1x C    17.3600  -16.8000
            19  C1x C    18.5500  -17.5000
            20  N1y N    16.1700  -14.7700
            21  C1x C    16.1700  -13.3700
            22  C1x C    14.9100  -12.6700
            23  C1x C    13.7200  -13.3700
            24  C1x C    13.7200  -14.7700
            25  C1x C    14.9100  -15.4700
            26  C8y C    29.6100  -19.3200
            27  N4y N    30.4500  -18.2000
            28  C1x C    29.6100  -17.0800
            29  C8y C    31.7800  -18.2000
            30  C8y C    32.4800  -19.3900
            31  C8y C    31.8500  -20.5800
            32  C8x C    30.3800  -20.5800
            33  C1z C    32.5500  -21.7700
            34  C7x C    33.8800  -21.7700
            35  O7x O    34.5100  -20.5800
            36  C1x C    33.8100  -19.3900
            37  O5x O    32.4800  -16.9400
            38  O6a O    34.5800  -23.0300
            39  C1b C    27.0900  -15.4700
            40  C1a C    25.8300  -14.7700
            41  C1b C    31.1500  -21.7700
            42  O1a O    32.5500  -23.2400
            43  C1a C    30.4500  -23.0300
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    8  26 1
            30   26  27 1
            31   27  28 1
            32    9  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   30  36 1
            42   32  26 2
            43   29  37 2
            44   34  38 2
            45   10  39 1
            46   39  40 1
            47   33  41 1 #Down
            48   33  42 1 #Up
            49   41  43 1
///
ENTRY       D08087                      Drug
NAME        Irsogladine (INN)
FORMULA     C9H7Cl2N5
EXACT_MASS  255.0079
MOL_WEIGHT  256.0914
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      Chemical structure group: DG01871
            Product (DG01871): D01658<JP>
EFFICACY    Anti-ulcerative
COMMENT     Treatment of gastric ulcera
INTERACTION  
DBLINKS     CAS: 57381-26-7
            PubChem: 96024777
            LigandBox: D08087
            NIKKAJI: J211.549B
ATOM        16
            1   N5x N    21.1400  -16.8700
            2   C8y C    21.1400  -18.2700
            3   N5x N    22.3300  -18.9700
            4   C8y C    23.5200  -18.2700
            5   N5x N    23.5200  -16.8700
            6   C8y C    22.3300  -16.1700
            7   N1a N    22.3300  -14.7700
            8   N1a N    19.9500  -18.9700
            9   C8y C    24.7800  -18.9700
            10  C8y C    24.7800  -20.3700
            11  C8x C    25.9700  -21.0700
            12  C8x C    27.2300  -20.3700
            13  C8y C    27.2300  -18.9700
            14  C8x C    25.9700  -18.2700
            15  X   Cl   28.4200  -18.2700
            16  X   Cl   23.5900  -21.0700
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   10  16 1
///
ENTRY       D08088                      Drug
NAME        Isoaminile (INN);
            Peracon (TN)
FORMULA     C16H24N2
EXACT_MASS  244.1939
MOL_WEIGHT  244.3752
REMARK      ATC code: R05DB04
            Chemical structure group: DG01083
EFFICACY    Antitussive
DBLINKS     CAS: 77-51-0
            PubChem: 96024778
            LigandBox: D08088
            NIKKAJI: J4.205F
ATOM        18
            1   C1c C    22.4000  -17.9200
            2   C1d C    23.8000  -17.9200
            3   C8y C    23.8000  -19.3200
            4   C3b C    25.2000  -17.9200
            5   C1b C    23.8000  -16.5200
            6   C8x C    22.5400  -20.0200
            7   C8x C    22.5400  -21.4200
            8   C8x C    23.7300  -22.1200
            9   C8x C    24.9900  -21.4200
            10  C8x C    24.9900  -20.0200
            11  C1c C    24.9900  -15.8200
            12  N1c N    24.9900  -14.4200
            13  C1a C    26.1800  -16.5200
            14  C1a C    26.1800  -13.7200
            15  C1a C    23.7300  -13.7200
            16  C1a C    21.7000  -16.7300
            17  C1a C    21.7000  -19.1100
            18  N3a N    26.6000  -17.9200
BOND        18
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     3   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   3 1
            10    5  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15    1  16 1
            16    1   2 1
            17    1  17 1
            18    4  18 3
///
ENTRY       D08089                      Drug
NAME        Isonixin (INN);
            Nixyn hermes (TN)
FORMULA     C14H14N2O2
EXACT_MASS  242.1055
MOL_WEIGHT  242.2732
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 57021-61-1
            PubChem: 96024779
            LigandBox: D08089
            NIKKAJI: J11.828A
ATOM        18
            1   N4x N    23.3906  -21.5072
            2   C8x C    23.3906  -22.9085
            3   C8x C    24.6040  -23.6091
            4   C8x C    25.8176  -22.9085
            5   C8y C    25.8176  -21.5072
            6   C8y C    24.6040  -20.8066
            7   C5a C    27.0498  -20.7956
            8   N1b N    28.2561  -21.4919
            9   C8y C    29.4395  -20.8085
            10  C8y C    30.6345  -21.4984
            11  C8x C    31.8480  -20.7978
            12  C8x C    31.8480  -19.3966
            13  C8x C    30.6530  -18.7066
            14  C8y C    29.4395  -19.4073
            15  O5a O    27.0495  -19.4055
            16  C1a C    28.2076  -18.6958
            17  C1a C    30.6346  -22.9082
            18  O5x O    24.6044  -19.3904
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    7  15 2
            17   14  16 1
            18   10  17 1
            19    6  18 2
///
ENTRY       D08090                      Drug
NAME        Isoprenaline (INN)
FORMULA     C11H17NO3
EXACT_MASS  211.1208
MOL_WEIGHT  211.2576
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
REMARK      Same as: C07056
            ATC code: C01CA02 R03AB02 R03CB01
            Chemical structure group: DG00211
            Product (DG00211): D01390<JP/US> D02150<JP>
EFFICACY    Bronchodilator, beta-Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312]
INTERACTION  
DBLINKS     CAS: 7683-59-2
            PubChem: 96024780
            ChEBI: 64317
            LigandBox: D08090
            NIKKAJI: J28.477G
ATOM        15
            1   C8y C    24.4564  -15.8617
            2   C8x C    23.2685  -15.0930
            3   C8x C    24.4564  -17.2592
            4   C8y C    22.0108  -15.7918
            5   C8x C    23.1987  -17.8880
            6   C8y C    22.0108  -17.1194
            7   O1a O    20.8229  -15.0232
            8   O1a O    20.8229  -17.8182
            9   C1c C    25.7142  -15.1629
            10  C1b C    26.9021  -15.8617
            11  N1b N    28.0899  -15.1629
            12  C1c C    29.3477  -15.8617
            13  C1a C    30.5356  -15.1629
            14  O1a O    25.7142  -13.7654
            15  C1a C    29.3477  -17.2592
BOND        15
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     6   8 1
            8     5   6 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1
            15   12  15 1
///
ENTRY       D08091                      Drug
NAME        Isothipendyl (INN);
            Actapront (TN)
FORMULA     C16H19N3S
EXACT_MASS  285.13
MOL_WEIGHT  285.4072
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA22 R06AD09
            Chemical structure group: DG00389
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 482-15-5
            PubChem: 96024781
            LigandBox: D08091
            NIKKAJI: J5.785A
ATOM        20
            1   C8x C    20.5100  -19.3200
            2   C8x C    20.5100  -20.7200
            3   C8x C    21.7700  -21.4200
            4   C8x C    21.7700  -18.6200
            5   C8y C    22.9600  -19.3200
            6   C8y C    22.9600  -20.7200
            7   S2x S    24.1500  -21.4200
            8   N4y N    24.1500  -18.6200
            9   C8y C    25.4100  -19.3200
            10  C8y C    25.4100  -20.7200
            11  C8x C    26.6000  -21.4200
            12  C8x C    27.7900  -20.7200
            13  C8x C    27.7900  -19.3200
            14  N5x N    26.6000  -18.6200
            15  C1b C    24.1500  -17.2200
            16  C1c C    25.4100  -16.5200
            17  N1c N    25.4100  -15.1200
            18  C1a C    26.6000  -17.2200
            19  C1a C    26.6000  -14.4200
            20  C1a C    24.2200  -14.4200
BOND        22
            1     5   4 2
            2     4   1 1
            3     1   2 2
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12  13 1
            8    13  14 2
            9    14   9 1
            10    2   3 1
            11    8  15 1
            12    5   6 1
            13   15  16 1
            14    6   7 1
            15   16  17 1
            16    7  10 1
            17   16  18 1
            18    9   8 1
            19   17  19 1
            20    8   5 1
            21   17  20 1
            22    3   6 2
///
ENTRY       D08092                      Drug
NAME        Isoxsuprine (INN);
            Dilator (TN)
FORMULA     C18H23NO3
EXACT_MASS  301.1678
MOL_WEIGHT  301.3801
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: C04AA01
            Chemical structure group: DG00277
            Product (DG00277): D01748<JP>
EFFICACY    Vasodilator (peripheral), beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 395-28-8
            PubChem: 96024782
            LigandBox: D08092
            NIKKAJI: J5.719C
ATOM        22
            1   C8y C    20.5100  -17.5700
            2   C1c C    21.7700  -18.2700
            3   C1c C    22.9600  -17.5700
            4   N1b N    24.1500  -18.2700
            5   C1c C    25.4100  -17.5700
            6   C1b C    26.6000  -18.2700
            7   O2a O    27.7900  -17.5700
            8   C1a C    22.9600  -16.1700
            9   C1a C    25.4100  -16.1700
            10  C8y C    29.0500  -18.2700
            11  C8x C    29.0500  -19.6700
            12  C8x C    30.2400  -20.3700
            13  C8x C    31.4300  -19.6700
            14  C8x C    31.4300  -18.2700
            15  C8x C    30.2400  -17.5700
            16  O1a O    21.7700  -19.6700
            17  C8x C    20.5100  -16.2400
            18  C8x C    19.3200  -15.5400
            19  C8y C    18.1300  -16.2400
            20  C8x C    18.1300  -17.6400
            21  C8x C    19.3200  -18.3400
            22  O1a O    16.8700  -15.5400
BOND        23
            1     5   6 1
            2     2   3 1
            3     6   7 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  10 1
            10    2  16 1
            11    3   8 1
            12    3   4 1
            13    5   9 1
            14    1   2 1
            15    7  10 1
            16    1  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21   1 1
            22    4   5 1
            23   19  22 1
///
ENTRY       D08093                      Drug
NAME        Isoxsuprine lactate;
            Duphaspasmin [veterinary] (TN)
FORMULA     C18H23NO3. C3H6O3
EXACT_MASS  391.1995
MOL_WEIGHT  391.4581
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: C04AA01
            Chemical structure group: DG00277
            Product (DG00277): D01748<JP>
EFFICACY    Vasodilator (peripheral), beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 58379-21-8
            PubChem: 96024783
            LigandBox: D08093
ATOM        28
            1   C8y C    18.9000  -17.3600
            2   C1c C    20.1600  -18.0600
            3   C1c C    21.3500  -17.3600
            4   N1b N    22.5400  -18.0600
            5   C1c C    23.8000  -17.3600
            6   C1b C    24.9900  -18.0600
            7   O2a O    26.1800  -17.3600
            8   C1a C    21.3500  -15.9600
            9   C1a C    23.8000  -15.9600
            10  C8y C    27.4400  -18.0600
            11  C8x C    27.4400  -19.4600
            12  C8x C    28.6300  -20.1600
            13  C8x C    29.8200  -19.4600
            14  C8x C    29.8200  -18.0600
            15  C8x C    28.6300  -17.3600
            16  O1a O    20.1600  -19.4600
            17  C8x C    18.9000  -16.0300
            18  C8x C    17.7100  -15.3300
            19  C8y C    16.5200  -16.0300
            20  C8x C    16.5200  -17.4300
            21  C8x C    17.7100  -18.1300
            22  O1a O    15.2600  -15.3300
            23  C1c C    33.6700  -18.2000
            24  C6a C    34.9300  -17.5000
            25  C1a C    32.4800  -17.5000
            26  O6a O    36.1200  -18.2000
            27  O1a O    33.6700  -19.6000
            28  O6a O    34.9300  -16.1000
BOND        28
            1     5   6 1
            2     2   3 1
            3     6   7 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13  14 1
            8    14  15 2
            9    15  10 1
            10    2  16 1
            11    3   8 1
            12    3   4 1
            13    5   9 1
            14    1   2 1
            15    7  10 1
            16    1  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21   1 1
            22    4   5 1
            23   19  22 1
            24   23  24 1
            25   23  25 1
            26   24  26 1
            27   23  27 1
            28   24  28 2
///
ENTRY       D08094                      Drug
NAME        Itopride (INN)
FORMULA     C20H26N2O4
EXACT_MASS  358.1893
MOL_WEIGHT  358.4314
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
              DG01594  Butyrylcholinesterase inhibitor
            Gastrointestinal agent
             DG01763  Propulsive
            Metabolizing enzyme substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
REMARK      ATC code: A03FA07
            Chemical structure group: DG01395
            Product (DG01395): D02729<JP>
EFFICACY    Prokinetic, Dopamine receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: FMO1 [HSA:2326], FMO3 [HSA:2328]
INTERACTION  
DBLINKS     CAS: 122898-67-3
            PubChem: 96024784
            LigandBox: D08094
            NIKKAJI: J354.055C
ATOM        26
            1   C8y C    14.4200  -16.1700
            2   C8x C    14.4200  -14.7700
            3   C8x C    13.1600  -16.8700
            4   C5a C    15.6800  -16.8700
            5   C8x C    13.1600  -14.0700
            6   C8y C    11.9700  -16.1700
            7   N1b N    16.8700  -16.1700
            8   O5a O    15.6800  -18.2700
            9   C8y C    11.9700  -14.7700
            10  O2a O    10.7800  -16.8700
            11  C1b C    18.1300  -16.8700
            12  O2a O    10.7800  -14.0700
            13  C8y C    19.3200  -16.1700
            14  C1a C     9.5200  -14.7700
            15  C1a C     9.5200  -16.2400
            16  C8x C    20.5100  -16.8700
            17  C8x C    21.7000  -16.1700
            18  C8y C    21.7000  -14.7700
            19  C8x C    20.5100  -14.0700
            20  C8x C    19.3200  -14.7700
            21  O2a O    22.9600  -14.0700
            22  C1b C    24.0800  -14.7700
            23  C1b C    25.2700  -14.0700
            24  N1c N    26.5300  -14.7700
            25  C1a C    27.7200  -14.0700
            26  C1a C    26.5300  -16.1700
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    6   9 2
            14   12  14 1
            15   10  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   13  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
///
ENTRY       D08095                      Drug
NAME        Ivabradine hydrochloride (JAN/USAN);
            Ivabrandine hydrochloride;
            Corlanor (TN);
            Corlentor (TN);
            Coralan (TN)
FORMULA     C27H36N2O5. HCl
EXACT_MASS  504.2391
MOL_WEIGHT  505.0461
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190
            ATC code: C01EB17
            Chemical structure group: DG00246
            Product (DG00246): D08095<JP/US>
EFFICACY    Cardiotonic, HCN channel blocker
TARGET      HCN [HSA:348980 610 57657 10021] [KO:K04954 K04955 K04956 K04957]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 148849-67-6
            PubChem: 96024785
            ChEBI: 85969
            LigandBox: D08095
ATOM        35
            1   C8y C    32.4100  -19.5300
            2   C8y C    32.4100  -18.1300
            3   C8x C    31.2200  -17.4300
            4   C8y C    29.9600  -18.1300
            5   C8y C    29.9600  -19.5300
            6   C8x C    31.2200  -20.2300
            7   C1y C    28.5600  -18.1300
            8   C1x C    28.5600  -19.5300
            9   O2a O    33.6000  -20.2300
            10  O2a O    33.6000  -17.4300
            11  C1b C    27.4400  -17.2900
            12  N1c N    26.2500  -17.9900
            13  C1b C    25.0600  -17.2900
            14  C1a C    26.2500  -19.3900
            15  C1a C    34.7900  -18.1300
            16  C1a C    34.7900  -19.5300
            17  C1b C    23.8700  -17.9900
            18  C1b C    22.6800  -17.2900
            19  N1y N    21.4900  -17.9900
            20  C8y C    18.4100  -17.2900
            21  C1x C    19.5300  -16.3800
            22  C5x C    20.8600  -16.7300
            23  C8y C    18.4100  -18.6900
            24  C1x C    20.8600  -19.2500
            25  C1x C    19.5300  -19.5300
            26  O5x O    21.7000  -15.6800
            27  C8x C    17.1500  -16.5900
            28  C8y C    15.9600  -17.2900
            29  C8y C    15.9600  -18.6900
            30  C8x C    17.1500  -19.3900
            31  O2a O    14.7000  -16.5900
            32  C1a C    13.5100  -17.2900
            33  O2a O    14.7000  -19.4600
            34  C1a C    13.5100  -18.7600
            35  X   Cl   26.0400  -13.6500
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     5   8 1
            10    1   9 1
            11    2  10 1
            12    7  11 1 #Down
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   10  15 1
            17    9  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   22  19 1
            22   20  23 1
            23   19  24 1
            24   21  22 1
            25   23  25 1
            26   20  21 1
            27   24  25 1
            28   22  26 2
            29   20  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   23  30 2
            34   28  31 1
            35   31  32 1
            36   29  33 1
            37   33  34 1
///
ENTRY       D08096                      Drug
NAME        Kawain;
            Kavaform (TN)
FORMULA     C14H14O3
EXACT_MASS  230.0943
MOL_WEIGHT  230.2592
REMARK      Same as: C09947
EFFICACY    Psychostimulant
DBLINKS     CAS: 500-64-1
            PubChem: 96024786
            ChEBI: 6117
            LigandBox: D08096
            NIKKAJI: J6.191C
ATOM        17
            1   C1y C    25.3400  -17.2200
            2   C1x C    25.3400  -18.6200
            3   O7x O    26.6000  -16.5200
            4   C2b C    24.1500  -16.5200
            5   C2y C    26.6000  -19.3200
            6   C7x C    27.7900  -17.2200
            7   C2b C    22.9600  -17.2200
            8   C2x C    27.7900  -18.6200
            9   O2a O    26.6000  -20.7200
            10  O6a O    28.9800  -16.5200
            11  C8y C    21.7000  -16.5200
            12  C1a C    27.7900  -21.4200
            13  C8x C    21.7000  -15.1200
            14  C8x C    20.5100  -17.2200
            15  C8x C    20.5100  -14.4200
            16  C8x C    19.3200  -16.5200
            17  C8x C    19.3200  -15.1200
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    6   8 1
            18   16  17 2
///
ENTRY       D08097                      Drug
NAME        Keracyanin chloride (INN);
            Meralop (TN)
FORMULA     C27H31O15. Cl
EXACT_MASS  630.1351
MOL_WEIGHT  630.979
REMARK      Same as: C04491
EFFICACY    Rhodopsin resynthesis promoter (ophthalmic)
DBLINKS     CAS: 18719-76-1
            PubChem: 96024787
            ChEBI: 16726
            NIKKAJI: J231.166F
ATOM        43
            1   X   Cl   17.2163  -10.6380 #-
            2   C8y C    18.4761  -13.2976
            3   C8y C    18.4761  -14.6973
            4   C8y C    19.6659  -12.5977
            5   O2x O    17.2863  -12.5977 #+
            6   C8x C    17.2863  -15.3972
            7   O2a O    19.8759  -15.4672
            8   C8x C    20.8557  -13.2976
            9   C8x C    19.6659  -11.1979
            10  C8y C    16.0965  -13.2976
            11  C8y C    16.0965  -14.6973
            12  C1y C    21.2057  -16.3771
            13  C8y C    22.1155  -12.6677
            14  C8x C    20.9257  -10.5680
            15  C8x C    14.8367  -12.5977
            16  C8y C    14.8367  -15.3972
            17  O2x O    21.2057  -17.7768
            18  C1y C    22.3955  -15.7472
            19  C8y C    22.1155  -11.2679
            20  O1a O    23.3053  -13.3676
            21  C8y C    13.6469  -13.2976
            22  C8x C    13.6469  -14.6973
            23  O1a O    14.8367  -16.7270
            24  C1y C    22.3255  -18.5467
            25  C1y C    23.5853  -16.4471
            26  O1a O    22.4655  -14.3474
            27  O1a O    23.3053  -10.5680
            28  O1a O    12.4571  -12.5977
            29  C1b C    22.2555  -19.9465
            30  C1y C    23.5853  -17.8468
            31  O1a O    24.8451  -15.8172
            32  O2a O    21.1357  -20.5764
            33  O1a O    24.7051  -18.6167
            34  C1y C    19.7359  -19.7365
            35  C1y C    18.4761  -20.3664
            36  O2x O    19.7359  -18.3367
            37  C1y C    17.3563  -19.5965
            38  O1a O    18.4061  -21.7662
            39  C1y C    18.6161  -17.5669
            40  C1y C    17.3563  -18.1968
            41  O1a O    16.0965  -20.2964
            42  C1a C    18.5461  -16.3071
            43  O1a O    16.2365  -17.5669
BOND        46
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10   12   7 1 #Up
            11    8  13 1
            12    9  14 2
            13   10  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1
            17   13  19 2
            18   13  20 1
            19   15  21 2
            20   16  22 2
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   18  26 1 #Down
            25   19  27 1
            26   21  28 1
            27   24  29 1 #Up
            28   24  30 1
            29   25  31 1 #Up
            30   29  32 1
            31   30  33 1 #Down
            32   34  32 1 #Up
            33   34  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1 #Down
            37   36  39 1
            38   37  40 1
            39   37  41 1 #Down
            40   39  42 1 #Down
            41   40  43 1 #Up
            42   10  11 2
            43   14  19 1
            44   21  22 1
            45   25  30 1
            46   39  40 1
///
ENTRY       D08098                      Drug
NAME        Ketamine (INN);
            Tekam (TN)
FORMULA     C13H16ClNO
EXACT_MASS  237.092
MOL_WEIGHT  237.7252
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
             DG01498  NMDA receptor antagonist
REMARK      Same as: C07525
            ATC code: N01AX03
            Chemical structure group: DG00796
            Product (DG00796): D00711<JP/US>
EFFICACY    Anesthetic (intravenous), NMDA receptor antagonist
COMMENT     Phencyclidine derivative
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 6740-88-1
            PubChem: 96024788
            ChEBI: 6121
            LigandBox: D08098
            NIKKAJI: J244.885H
ATOM        16
            1   C1z C    24.9200  -17.7800
            2   C8y C    23.7300  -18.4800
            3   C5x C    26.3200  -17.7800
            4   C1x C    24.2200  -16.5900
            5   N1b N    25.6200  -18.9700
            6   C8y C    22.4700  -17.7800
            7   C8x C    23.7300  -19.8800
            8   C1x C    27.0200  -16.5200
            9   O5x O    27.0200  -18.9700
            10  C1x C    24.9200  -15.3300
            11  C1a C    24.9200  -20.2300
            12  C8x C    21.2800  -18.4800
            13  X   Cl   22.4700  -16.3800
            14  C8x C    22.4700  -20.5800
            15  C1x C    26.3200  -15.3300
            16  C8x C    21.2800  -19.8800
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       D08099                      Drug
NAME        Ketanserin tartrate;
            Sufrexal (TN)
FORMULA     C22H22FN3O3. C4H6O6
EXACT_MASS  545.181
MOL_WEIGHT  545.5136
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: C02KD01
            Chemical structure group: DG00265
EFFICACY    Antihypertensive, Vasodilator (peripheric), Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 83846-83-7
            PubChem: 96024789
            ChEBI: 183637
            LigandBox: D08099
            NIKKAJI: J260.440J
ATOM        39
            1   C8y C    27.7200  -15.8900
            2   C8y C    27.7200  -17.2900
            3   N4x N    26.5300  -15.1900
            4   C8x C    28.9100  -15.1900
            5   C8y C    26.5300  -17.9900
            6   C8x C    28.9100  -17.9900
            7   C8y C    25.2700  -15.8900
            8   C8x C    30.1700  -15.8900
            9   N4y N    25.2700  -17.2900
            10  O5x O    26.5300  -19.3900
            11  C8x C    30.1700  -17.2900
            12  O5x O    24.0800  -15.1900
            13  C1b C    24.0800  -17.9900
            14  C1b C    22.8900  -17.2900
            15  N1y N    21.6300  -17.9900
            16  C1x C    20.4400  -17.2900
            17  C1x C    21.6300  -19.3900
            18  C1x C    19.2500  -17.9900
            19  C1x C    20.4400  -20.0900
            20  C1y C    19.2500  -19.3900
            21  C5a C    17.9900  -20.0900
            22  O5a O    17.9900  -21.4900
            23  C8y C    16.8000  -19.3900
            24  C8x C    16.8000  -17.9900
            25  C8x C    15.6100  -17.2900
            26  C8y C    14.4200  -17.9900
            27  C8x C    14.4200  -19.3900
            28  C8x C    15.6100  -20.0900
            29  X   F    13.1600  -17.2900
            30  O6a O    33.4600  -18.6900
            31  C6a C    34.6500  -17.9900
            32  C1c C    35.9100  -18.6900
            33  C1c C    37.1000  -17.9900
            34  C6a C    38.2900  -18.6900
            35  O6a O    39.5500  -17.9900
            36  O6a O    34.6500  -16.5900
            37  O6a O    38.2900  -20.0900
            38  O1a O    35.9100  -20.0900
            39  O1a O    37.1000  -16.5900
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   31  36 2
            39   34  37 2
            40   32  38 1 #Up
            41   33  39 1 #Up
///
ENTRY       D08100                      Drug
NAME        Ketobemidone (INN)
FORMULA     C15H21NO2
EXACT_MASS  247.1572
MOL_WEIGHT  247.3327
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C11792
            ATC code: N02AB01
            Chemical structure group: DG00815
EFFICACY    Analgesic
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 469-79-4
            PubChem: 96024790
            ChEBI: 6125
            LigandBox: D08100
            NIKKAJI: J5.929C
ATOM        18
            1   C1z C    24.7800  -18.6900
            2   C8y C    23.5900  -19.3200
            3   C5a C    25.9700  -19.3200
            4   C1x C    23.5900  -17.9200
            5   C1x C    25.9700  -17.9200
            6   C8x C    23.5900  -20.7200
            7   C8x C    22.3300  -18.6200
            8   C1b C    27.1600  -18.6900
            9   O5a O    25.9700  -20.7900
            10  C1x C    23.5900  -16.5900
            11  C1x C    25.9700  -16.5900
            12  C8x C    22.3300  -21.4900
            13  C8y C    21.1400  -19.3200
            14  N1y N    24.7800  -15.8200
            15  C8x C    21.1400  -20.7200
            16  C1a C    24.7800  -14.4200
            17  O1a O    19.9500  -18.6900
            18  C1a C    28.4200  -19.3900
BOND        19
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     2   7 2
            6     3   8 1
            7     3   9 2
            8     4  10 1
            9     5  11 1
            10    6  12 2
            11    7  13 1
            12   10  14 1
            13   12  15 1
            14   14  16 1
            15   11  14 1
            16   13  15 2
            17   13  17 1
            18    1   2 1
            19    8  18 1
///
ENTRY       D08101                      Drug
NAME        Ketobemidone hydrochloride;
            Ketogan (TN)
FORMULA     C15H21NO2. HCl
EXACT_MASS  283.1339
MOL_WEIGHT  283.7937
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AB01
            Chemical structure group: DG00815
EFFICACY    Analgesic
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 5965-49-1
            PubChem: 96024791
            LigandBox: D08101
            NIKKAJI: J231.203D
ATOM        19
            1   C1z C    24.7800  -18.6900
            2   C8y C    23.5900  -19.3200
            3   C5a C    25.9700  -19.3200
            4   C1x C    23.5900  -17.9200
            5   C1x C    25.9700  -17.9200
            6   C8x C    23.5900  -20.7200
            7   C8x C    22.3300  -18.6200
            8   C1b C    27.1600  -18.6900
            9   O5a O    25.9700  -20.7900
            10  C1x C    23.5900  -16.5900
            11  C1x C    25.9700  -16.5900
            12  C8x C    22.3300  -21.4900
            13  C8y C    21.1400  -19.3200
            14  N1y N    24.7800  -15.7500
            15  C8x C    21.1400  -20.7200
            16  C1a C    24.7800  -14.3500
            17  O1a O    19.9500  -18.6900
            18  C1a C    28.4200  -19.3900
            19  X   Cl   31.1500  -16.9400
BOND        19
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     2   6 1
            5     2   7 2
            6     3   8 1
            7     3   9 2
            8     4  10 1
            9     5  11 1
            10    6  12 2
            11    7  13 1
            12   10  14 1
            13   12  15 1
            14   14  16 1
            15   11  14 1
            16   13  15 2
            17   13  17 1
            18    1   2 1
            19    8  18 1
///
ENTRY       D08102                      Drug
NAME        Ketoprofen lysine;
            Artrosilene (TN)
FORMULA     C16H14O3. C6H14N2O2
EXACT_MASS  400.1998
MOL_WEIGHT  400.4681
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Transporter inhibitor
             DG02883  SLC22A7 inhibitor
REMARK      ATC code: M01AE03 M02AA10
            Chemical structure group: DG00753
            Product (DG00753): D00132<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION Transporter inhibition: SLC22A7 [HSA:10864]
DBLINKS     CAS: 57469-78-0
            PubChem: 96024792
            LigandBox: D08102
ATOM        29
            1   C8x C    14.4929  -18.3441
            2   C8x C    14.4929  -19.7444
            3   C8x C    15.6831  -20.4446
            4   C8x C    16.9434  -19.7444
            5   C8y C    16.9434  -18.3441
            6   C8x C    15.6831  -17.6440
            7   C8x C    19.3240  -19.7444
            8   C8y C    19.3240  -18.3441
            9   C5a C    18.1337  -17.6440
            10  C8x C    20.5843  -20.4446
            11  C8x C    21.7745  -19.7444
            12  C8y C    21.7745  -18.3441
            13  C8x C    20.5843  -17.6440
            14  O5a O    18.1337  -16.2436
            15  C1c C    22.9648  -17.6440
            16  C6a C    24.1551  -18.3441
            17  C1a C    22.9648  -16.2436
            18  O6a O    25.3454  -17.6440
            19  O6a O    24.1551  -19.7444
            20  O6a O    29.7564  -18.5542
            21  C6a C    30.9691  -17.8540
            22  C1c C    32.1818  -18.5542
            23  C1b C    33.3945  -17.8540
            24  C1b C    34.6072  -18.5542
            25  C1b C    35.8200  -17.8540
            26  C1b C    37.0327  -18.5542
            27  N1a N    38.2453  -17.8540
            28  O6a O    30.9691  -16.4539
            29  N1a N    32.1818  -19.9543
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   21  28 2
            29   22  29 1 #Down
///
ENTRY       D08103                      Drug
NAME        Ketoprofen sodium;
            Orudis (TN)
FORMULA     C16H13O3. Na
EXACT_MASS  276.0762
MOL_WEIGHT  276.2624
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Transporter inhibitor
             DG02883  SLC22A7 inhibitor
REMARK      ATC code: M01AE03 M02AA10
            Chemical structure group: DG00753
            Product (DG00753): D00132<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION Transporter inhibition: SLC22A7 [HSA:10864]
DBLINKS     CAS: 57495-14-4
            PubChem: 96024793
            LigandBox: D08103
            NIKKAJI: J149.250K
ATOM        20
            1   C8x C    18.7600  -17.9200
            2   C8x C    18.7600  -19.3200
            3   C8x C    19.9500  -20.0200
            4   C8x C    21.2100  -19.3200
            5   C8y C    21.2100  -17.9200
            6   C8x C    19.9500  -17.2200
            7   C8x C    23.5900  -19.3200
            8   C8y C    23.5900  -17.9200
            9   C5a C    22.4000  -17.2200
            10  C8x C    24.8500  -20.0200
            11  C8x C    26.0400  -19.3200
            12  C8y C    26.0400  -17.9200
            13  C8x C    24.8500  -17.2200
            14  O5a O    22.4000  -15.8200
            15  C1c C    27.2300  -17.2200
            16  C6a C    28.4200  -17.9200
            17  C1a C    27.2300  -15.8200
            18  O6a O    29.6100  -17.2200 #-
            19  O6a O    28.4200  -19.3200
            20  Z   Na   32.6900  -17.9900 #+
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
///
ENTRY       D08104                      Drug
NAME        Ketorolac (INN);
            Toradol (TN)
FORMULA     C15H13NO3
EXACT_MASS  255.0895
MOL_WEIGHT  255.2686
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      Same as: C07062
            ATC code: M01AB15 S01BC05
            Chemical structure group: DG00751
            Product (DG00751): D00813<US>
            Product (mixture): D10837<US>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Non-steroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 74103-06-3
            PubChem: 96024794
            ChEBI: 6129
            LigandBox: D08104
            NIKKAJI: J276.267F
ATOM        19
            1   N4y N    24.8500  -17.0800
            2   C8y C    25.9700  -17.9200
            3   C8y C    23.7300  -17.9900
            4   C1x C    25.2700  -15.7500
            5   C1y C    27.0900  -17.0800
            6   C8x C    25.5500  -19.2500
            7   C5a C    22.4700  -17.2200
            8   C8x C    24.1500  -19.2500
            9   C1x C    26.6000  -15.7500
            10  C6a C    28.2800  -17.7800
            11  C8y C    21.2800  -17.9900
            12  O5a O    22.4700  -15.8200
            13  O6a O    29.5400  -17.0800
            14  O6a O    28.2800  -19.1800
            15  C8x C    21.2800  -19.3900
            16  C8x C    20.0200  -17.2900
            17  C8x C    20.0200  -20.0900
            18  C8x C    18.8300  -17.9900
            19  C8x C    18.8300  -19.3900
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    5   9 1
            20    6   8 1
            21   18  19 1
///
ENTRY       D08105                      Drug
NAME        Ketotifen (INN);
            Alaway (TN)
FORMULA     C19H19NOS
EXACT_MASS  309.1187
MOL_WEIGHT  309.4253
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX17 S01GX08
            Chemical structure group: DG01115
            Product (DG01115): D01332<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 34580-13-7
            PubChem: 96024795
            ChEBI: 92511
            LigandBox: D08105
            NIKKAJI: J19.479D
ATOM        22
            1   C5x C    17.6246  -19.8656
            2   C8y C    16.7152  -18.7464
            3   C8y C    17.1349  -17.4173
            4   C2y C    18.3941  -16.8576
            5   C1x C    19.0237  -19.8656
            6   C8y C    19.6533  -17.4872
            7   C8y C    19.9331  -18.8163
            8   C8x C    21.2622  -19.2361
            9   C8x C    22.3115  -18.3267
            10  C8x C    22.0317  -16.9276
            11  C8x C    20.7026  -16.5079
            12  O5x O    16.9251  -21.1248
            13  C8x C    15.9457  -16.6478
            14  C8x C    14.8964  -17.4872
            15  S2x S    15.3861  -18.7464
            16  C2y C    18.3941  -15.3886
            17  C1x C    19.6533  -14.7590
            18  C1x C    19.6533  -13.3600
            19  N1y N    18.4641  -12.5905
            20  C1x C    17.2049  -13.2900
            21  C1x C    17.2049  -14.6891
            22  C1a C    18.4641  -11.1914
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    3  13 1
            15   13  14 2
            16   14  15 1
            17    2  15 1
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       D08106                      Drug
NAME        Labetalol (INN)
FORMULA     C19H24N2O3
EXACT_MASS  328.1787
MOL_WEIGHT  328.4055
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
             DG03231  Antihypertensive
              DG03180  alpha1 and beta-Adrenergic receptor antagonist
REMARK      Same as: C07063
            ATC code: C07AG01
            Chemical structure group: DG00320
            Product (DG00320): D08106<US> D00600<JP/US>
EFFICACY    Antihypertensive, alpha1/beta-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 36894-69-6
            PubChem: 96024796
            ChEBI: 6343
            LigandBox: D08106
            NIKKAJI: J19.703C
ATOM        24
            1   C8y C    13.1600  -15.8200
            2   C8y C    13.1600  -14.4200
            3   C8x C    14.3500  -13.7200
            4   C8x C    15.6100  -14.4200
            5   C8y C    15.6100  -15.8200
            6   C8x C    14.3500  -16.5200
            7   C1c C    16.8000  -16.5200
            8   C1b C    18.0600  -15.8200
            9   N1b N    19.2500  -16.5200
            10  C1c C    20.4400  -15.8200
            11  C1b C    21.7000  -16.5200
            12  C1b C    22.8900  -15.8200
            13  C8y C    24.0800  -16.5200
            14  C5a C    11.9700  -16.5200
            15  N1a N    10.7800  -15.8200
            16  O5a O    11.9700  -17.9200
            17  O1a O    11.9700  -13.7200
            18  O1a O    16.8000  -17.9200
            19  C1a C    20.4400  -14.4200
            20  C8x C    25.3400  -15.8200
            21  C8x C    26.5300  -16.5200
            22  C8x C    26.5300  -17.9200
            23  C8x C    25.3400  -18.6200
            24  C8x C    24.0800  -17.9200
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1
            19   10  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1
///
ENTRY       D08107                      Drug
NAME        Varespladib (USAN/INN)
FORMULA     C21H20N2O5
EXACT_MASS  380.1372
MOL_WEIGHT  380.3939
REMARK      Chemical structure group: DG01394
EFFICACY    Antidyslipidemia, Secretory phospholipase A2 (sPLA2) inhibitor
COMMENT     Treatment of dyslipidemia
TARGET      PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
DBLINKS     CAS: 172732-68-2
            PubChem: 96024797
            ChEBI: 189668
            PDB-CCD: VRD
            LigandBox: D08107
ATOM        28
            1   C1b C    18.5690  -19.4105
            2   C8y C    19.8300  -20.1111
            3   N4y N    18.5690  -18.0094
            4   C8x C    19.8300  -21.5122
            5   C8x C    21.0209  -22.2127
            6   C8x C    22.2118  -21.5122
            7   C8x C    22.2118  -20.1111
            8   C8x C    21.0209  -19.4105
            9   C8y C    19.6899  -17.1688
            10  C8y C    19.2695  -15.8377
            11  C8y C    17.8684  -15.8377
            12  C8y C    17.4481  -17.1688
            13  C8y C    16.9577  -14.8569
            14  C8x C    15.5566  -15.1372
            15  C8x C    15.1363  -16.4682
            16  C8x C    16.1171  -17.5190
            17  C1b C    20.8808  -17.8693
            18  C1a C    22.1418  -17.1688
            19  C5a C    19.9701  -14.6468
            20  C5a C    21.3712  -14.6468
            21  N1a N    22.0717  -13.4558
            22  O5a O    19.2695  -13.4558
            23  O5a O    22.0717  -15.9078
            24  O2a O    17.3780  -13.5259
            25  C1b C    16.3973  -12.4751
            26  C6a C    15.0272  -12.8204
            27  O6a O    14.0582  -11.8219
            28  O6a O    14.6494  -14.1515
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     2   8 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    3  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 2
            19    9  17 1
            20   17  18 1
            21   10  19 1
            22   19  20 1
            23   20  21 1
            24   19  22 2
            25   20  23 2
            26   13  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
///
ENTRY       D08108                      Drug
NAME        Lapatinib (INN)
FORMULA     C29H26ClFN4O4S
EXACT_MASS  580.1347
MOL_WEIGHT  581.0575
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      ATC code: L01EH01
            Chemical structure group: DG00715
            Product (DG00715): D04024<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]; CYP2C19 [HSA:1557], CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 231277-92-2
            PubChem: 96024798
            PDB-CCD: FMM
            LigandBox: D08108
            NIKKAJI: J1.859.987B
ATOM        40
            1   C8x C    16.4054  -14.0918
            2   N5x N    16.4054  -15.4940
            3   C8y C    17.5972  -16.1950
            4   C8y C    18.8592  -15.4940
            5   C8y C    18.8592  -14.0918
            6   N5x N    17.5972  -13.3907
            7   C8x C    20.0510  -16.1950
            8   C8y C    21.2428  -15.4940
            9   C8x C    21.2428  -14.0918
            10  C8x C    20.0510  -13.3907
            11  N1b N    17.5972  -17.5972
            12  C8y C    18.7890  -18.2983
            13  C8x C    18.7890  -19.7005
            14  C8y C    20.0510  -20.4015
            15  C8y C    21.2428  -19.7005
            16  C8x C    21.2428  -18.2983
            17  C8x C    20.0510  -17.5972
            18  X   Cl   20.0510  -21.8037
            19  O2a O    22.4347  -20.4015
            20  C1b C    23.6265  -19.7005
            21  C8y C    24.8184  -20.4015
            22  C8x C    24.8184  -21.8037
            23  C8x C    26.0803  -22.5048
            24  C8x C    27.2722  -21.8037
            25  C8y C    27.2722  -20.4015
            26  C8x C    26.0803  -19.7005
            27  X   F    28.4640  -19.7005
            28  C8y C    22.4347  -16.1950
            29  C8x C    22.8553  -17.5271
            30  C8x C    24.2575  -17.5271
            31  C8y C    24.6782  -16.1950
            32  O2x O    23.5564  -15.3537
            33  C1b C    25.9401  -15.4940
            34  N1b N    27.1319  -16.1950
            35  C1b C    28.3238  -15.4940
            36  C1b C    29.5857  -16.1950
            37  S4a S    30.7776  -15.4940
            38  C1a C    31.9694  -16.1950
            39  O3c O    31.7591  -14.5124
            40  O3c O    29.7961  -14.5124
BOND        44
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   14  18 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31    8  28 1
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  28 1
            36   29  28 2
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   37  39 2
            44   37  40 2
///
ENTRY       D08109                      Drug
NAME        Latamoxef (INN)
FORMULA     C20H20N6O9S
EXACT_MASS  520.1012
MOL_WEIGHT  520.4726
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01459  Oxacephem
             DG01776  Third-generation cephalosporin
REMARK      Same as: C07231
            ATC code: J01DD06
            Chemical structure group: DG00575
            Product (DG00575): D02198<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 64952-97-2
            PubChem: 96024799
            ChEBI: 599928
            PDB-CCD: MXL
            LigandBox: D08109
            NIKKAJI: J19.504I
ATOM        36
            1   C1z C    23.5200  -17.2900
            2   C5x C    23.5200  -18.6200
            3   N1y N    24.9200  -18.6200
            4   C1y C    24.9200  -17.2900
            5   N1b N    22.3300  -16.5900
            6   C5a C    21.1400  -17.2900
            7   O5x O    22.3300  -19.3200
            8   O5a O    21.1400  -18.6200
            9   C1c C    19.8800  -16.5900
            10  C6a C    19.8800  -15.1900
            11  O6a O    21.1400  -14.4900
            12  O6a O    18.6900  -14.4900
            13  C2y C    26.1100  -19.3200
            14  C2y C    27.3700  -18.6200
            15  C1x C    27.3700  -17.2900
            16  O2x O    26.1100  -16.5900
            17  C6a C    26.1100  -20.7200
            18  O6a O    24.9200  -21.4200
            19  O6a O    27.3000  -21.4200
            20  C1b C    28.5600  -19.3900
            21  S2a S    29.7500  -18.6900
            22  C8y C    30.9400  -19.3900
            23  N5x N    31.4300  -20.7200
            24  N5x N    32.8300  -20.7200
            25  N5x N    33.1800  -19.3200
            26  N4y N    32.0600  -18.4800
            27  O2a O    23.5200  -15.5400
            28  C1a C    24.7100  -14.8400
            29  C1a C    32.0600  -17.1500
            30  C8y C    18.6900  -17.2900
            31  C8x C    17.5000  -16.5900
            32  C8x C    16.3100  -17.2900
            33  C8y C    16.3100  -18.6900
            34  C8x C    17.5000  -19.3900
            35  C8x C    18.6900  -18.6900
            36  O1a O    15.1200  -19.4600
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1 #Up
            6     5   6 1
            7     2   7 2
            8     6   8 2
            9     6   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    3  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17    4  16 1
            18   13  17 1
            19   17  18 2
            20   17  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29    1  27 1 #Down
            30   27  28 1
            31   26  29 1
            32    9  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   33  36 1
///
ENTRY       D08110                      Drug
NAME        Lenampicillin (INN)
FORMULA     C21H23N3O7S
EXACT_MASS  461.1257
MOL_WEIGHT  461.4882
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
REMARK      Chemical structure group: DG01432
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penicillin, Semisynthetic penicillin: moderate spectrum penicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 86273-18-9
            PubChem: 96024800
            ChEBI: 135748
            LigandBox: D08110
            NIKKAJI: J32.862F
ATOM        32
            1   C1y C    24.9200  -15.9600
            2   C5x C    24.9200  -17.3600
            3   N1y N    26.3200  -17.3600
            4   C1y C    26.3200  -15.9600
            5   C1y C    27.6500  -17.7800
            6   C1z C    28.4900  -16.6600
            7   S2x S    27.6500  -15.5400
            8   C1a C    29.4700  -17.6400
            9   C1a C    29.4700  -15.6800
            10  C7a C    28.1400  -19.1100
            11  O7a O    29.5400  -19.1100
            12  O6a O    27.3000  -20.2300
            13  N1b N    23.7300  -15.2600
            14  C5a C    22.5400  -15.9600
            15  O5x O    23.7300  -18.0600
            16  O5a O    22.5400  -17.3600
            17  C1c C    21.2800  -15.2600
            18  C8y C    20.0900  -15.9600
            19  N1a N    21.2800  -13.8600
            20  C8x C    18.9000  -15.2600
            21  C8x C    17.7100  -15.9600
            22  C8x C    17.7100  -17.3600
            23  C8x C    18.9000  -18.0600
            24  C8x C    20.0900  -17.3600
            25  C1b C    30.3100  -20.3700
            26  C8y C    31.7100  -20.3700
            27  C8y C    32.4800  -21.4900
            28  O7x O    33.8100  -21.0700
            29  C8y C    33.8100  -19.6700
            30  O7x O    32.4800  -19.2500
            31  C1a C    32.0600  -22.8200
            32  O6a O    34.9300  -18.8300
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
            34   27  31 1
            35   29  32 2
///
ENTRY       D08111                      Drug
NAME        Lercanidipine (INN);
            Lercanil (TN)
FORMULA     C36H41N3O6
EXACT_MASS  611.2995
MOL_WEIGHT  611.7272
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: C08CA13
            Chemical structure group: DG00326
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 100427-26-7
            PubChem: 96024801
            LigandBox: D08111
            NIKKAJI: J248.074C
ATOM        45
            1   C1y C    19.3200  -17.5000
            2   C8y C    19.3200  -18.8300
            3   C2y C    20.5100  -16.8000
            4   C2y C    18.1300  -16.8000
            5   C8x C    20.5100  -19.5300
            6   C8x C    18.1300  -19.5300
            7   C2y C    20.5100  -15.4000
            8   C7a C    21.7000  -17.5000
            9   C2y C    18.1300  -15.4000
            10  C7a C    16.9400  -17.5000
            11  C8y C    20.5100  -20.9300
            12  C8x C    18.1300  -20.9300
            13  N1x N    19.3200  -14.7000
            14  C1a C    21.7000  -14.7000
            15  O7a O    22.8900  -16.8000
            16  O6a O    21.7000  -18.8300
            17  C1a C    16.9400  -14.7000
            18  O7a O    15.7500  -16.8000
            19  O6a O    16.9400  -18.8300
            20  C8x C    19.3200  -21.6300
            21  N2b N    21.7000  -21.6300 #+
            22  C1d C    24.0800  -17.5000
            23  C1a C    14.5600  -17.5000
            24  O3a O    23.2400  -20.6500
            25  O3a O    21.7000  -23.3100 #-
            26  C1b C    25.2700  -16.8000
            27  N1c N    26.4600  -17.5000
            28  C1b C    27.7200  -16.8000
            29  C1a C    26.4600  -18.8300
            30  C1b C    28.9100  -17.5000
            31  C1c C    30.1000  -16.8000
            32  C8y C    31.2900  -17.5000
            33  C8y C    30.1000  -15.4000
            34  C8x C    31.2900  -14.7000
            35  C8x C    31.2900  -13.3000
            36  C8x C    30.1000  -12.6000
            37  C8x C    28.9100  -13.3000
            38  C8x C    28.9100  -14.7000
            39  C8x C    31.2900  -18.8300
            40  C8x C    32.4800  -19.5300
            41  C8x C    33.7400  -18.8300
            42  C8x C    33.7400  -17.4300
            43  C8x C    32.4800  -16.8000
            44  C1a C    23.3800  -18.6900
            45  C1a C    24.7800  -18.6900
BOND        48
            1     8  15 1
            2     8  16 2
            3     9  17 1
            4    10  18 1
            5    10  19 2
            6    11  20 1
            7    11  21 1
            8    15  22 1
            9    18  23 1
            10   21  24 2
            11   21  25 1
            12   22  26 1
            13   26  27 1
            14   27  28 1
            15   27  29 1
            16   28  30 1
            17    9  13 1
            18   12  20 2
            19   30  31 1
            20   31  32 1
            21    1   2 1
            22   31  33 1
            23    1   3 1
            24    1   4 1
            25    2   5 1
            26    2   6 2
            27    3   7 2
            28   33  34 1
            29   34  35 2
            30   35  36 1
            31   36  37 2
            32   37  38 1
            33   38  33 2
            34    3   8 1
            35    4   9 2
            36    4  10 1
            37    5  11 2
            38    6  12 1
            39   32  39 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  32 2
            45    7  13 1
            46   22  44 1
            47    7  14 1
            48   22  45 1
///
ENTRY       D08112                      Drug
NAME        Leucocianidol (INN);
            Flavan (TN)
FORMULA     C15H14O7
EXACT_MASS  306.074
MOL_WEIGHT  306.2675
REMARK      Same as: C05906
EFFICACY    Vascular protectant
COMMENT     Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 480-17-1
            PubChem: 96024802
            ChEBI: 11412
            LigandBox: D08112
            NIKKAJI: J6.163H
ATOM        22
            1   C8y C    22.3300  -18.9700
            2   C8y C    22.3300  -17.5700
            3   C1y C    23.5900  -19.6700
            4   C8y C    21.1400  -19.6700
            5   O2x O    23.5900  -16.8700
            6   C8x C    21.1400  -16.8700
            7   C1y C    24.7800  -18.9700
            8   O1a O    23.5200  -21.0700
            9   C8x C    19.9500  -18.9700
            10  O1a O    21.1400  -21.0700
            11  C1y C    24.7800  -17.5700
            12  C8y C    19.9500  -17.5700
            13  O1a O    25.9700  -19.6700
            14  C8y C    25.9700  -16.8700
            15  O1a O    18.6900  -16.8700
            16  C8x C    27.2300  -17.5700
            17  C8x C    25.9700  -15.4700
            18  C8y C    28.4200  -16.8700
            19  C8x C    27.2300  -14.7700
            20  C8y C    28.4200  -15.4700
            21  O1a O    29.6100  -17.5700
            22  O1a O    29.6100  -14.7700
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  12 1
            24   19  20 1
///
ENTRY       D08113                      Drug
NAME        Leuprorelin (INN);
            Enantone (TN)
FORMULA     C59H84N16O12
EXACT_MASS  1208.6455
MOL_WEIGHT  1209.3983
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Same as: C07612
            ATC code: L02AE02
            Chemical structure group: DG00730
            Product (DG00730): D00989<JP/US> D12337<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 53714-56-0
            PubChem: 96024803
            ChEBI: 6427
            LigandBox: D08113
            NIKKAJI: J34.477J
ATOM        87
            1   C1c C    18.9597  -23.3717
            2   N1b N    17.7703  -24.0014
            3   C5a C    20.2190  -24.0014
            4   C5a C    16.5809  -23.3717
            5   N1b N    21.3384  -23.3018
            6   O5a O    20.2190  -25.3307
            7   C1c C    15.3916  -24.0714
            8   O5a O    16.5809  -21.9025
            9   C1c C    22.5277  -23.9314
            10  N1b N    14.1323  -23.3717
            11  C5a C    23.7871  -23.3018
            12  C5a C    12.9429  -24.0714
            13  N1b N    24.9764  -23.9314
            14  O5a O    23.7871  -21.8326
            15  C1y C    11.7536  -23.4417
            16  O5a O    12.9429  -25.4706
            17  C1c C    26.1658  -23.2318
            18  C1x C    10.4942  -23.8615
            19  N1x N    11.7536  -21.9725
            20  C1b C    26.1658  -21.8326
            21  C5a C    27.3551  -23.9314
            22  C1x C     9.6547  -22.6721
            23  C5x C    10.4942  -21.6227
            24  C8y C    27.2852  -21.1329
            25  N1b N    28.6145  -23.2318
            26  O5a O    27.3551  -25.3307
            27  O5x O    10.0045  -20.2934
            28  C8x C    28.6145  -21.7626
            29  C8x C    27.2852  -19.7337
            30  C1c C    29.8738  -23.9314
            31  C8x C    29.8038  -21.0630
            32  C8x C    28.5445  -19.0341
            33  C5a C    31.0631  -23.2318
            34  C8y C    29.8038  -19.7337
            35  N1b N    32.2525  -23.9314
            36  O5a O    31.0631  -21.7626
            37  O1a O    30.9232  -19.0341
            38  C1c C    33.4419  -23.2318
            39  C5a C    34.6312  -23.8615
            40  N1b N    35.8206  -23.1619
            41  O5a O    34.6312  -25.2607
            42  C1c C    37.0099  -23.8615
            43  C5a C    38.2693  -23.1619
            44  C1b C    37.0099  -25.2607
            45  N1y N    39.5286  -23.7915
            46  O5a O    38.2693  -21.6926
            47  C1y C    40.8579  -23.7915
            48  C1x C    39.1088  -25.1208
            49  C1x C    41.2776  -25.1208
            50  C5a C    42.1871  -23.0919
            51  C1x C    40.1582  -25.8904
            52  N1b N    43.4465  -23.8615
            53  O5a O    42.1871  -21.5527
            54  C1b C    18.9597  -21.9025
            55  C8y C    20.2889  -21.2729
            56  C8y C    20.7087  -20.0136
            57  C8x C    21.4083  -22.0425
            58  C8y C    22.0380  -20.0136
            59  C8x C    20.0091  -18.8242
            60  N4x N    22.5277  -21.2729
            61  C8x C    22.7376  -18.7542
            62  C8x C    20.7087  -17.5649
            63  C8x C    22.0380  -17.5649
            64  C1b C    15.3916  -25.4706
            65  C8y C    16.5809  -26.1702
            66  C8x C    16.5809  -27.5695
            67  N5x N    17.8403  -28.0592
            68  C8x C    18.6798  -26.9398
            69  N4x N    17.9802  -25.7505
            70  C1b C    22.5277  -25.3307
            71  O1a O    23.7871  -26.0303
            72  C1b C    29.8738  -25.3307
            73  C1c C    31.1331  -26.0303
            74  C1a C    32.3225  -25.2607
            75  C1a C    31.1331  -27.4296
            76  C1b C    33.4419  -21.7626
            77  C1c C    34.6312  -21.0630
            78  C1a C    35.8905  -21.8326
            79  C1a C    34.6312  -19.6637
            80  C1b C    44.7058  -23.1619
            81  C1a C    45.8951  -23.8615
            82  C1b C    38.2693  -25.9603
            83  C1b C    38.2693  -27.4296
            84  N1b N    37.0099  -28.1292
            85  C2c C    35.8206  -27.4296
            86  N1a N    34.6312  -28.1292
            87  N2a N    35.8206  -25.9603
BOND        92
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 2
            26   23  27 2
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   28  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 2
            46   45  47 1
            47   45  48 1
            48   47  49 1
            49   47  50 1
            50   48  51 1
            51   50  52 1
            52   50  53 2
            53   22  23 1
            54   32  34 1
            55   49  51 1
            56    1  54 1
            57   54  55 1
            58   55  56 1
            59   56  58 2
            60   56  59 1
            61   57  60 1
            62   58  61 1
            63   59  62 2
            64   61  63 2
            65   58  60 1
            66   62  63 1
            67   57  55 2
            68    7  64 1
            69   64  65 1
            70   65  66 2
            71   66  67 1
            72   67  68 2
            73   68  69 1
            74   69  65 1
            75    9  70 1
            76   70  71 1
            77   30  72 1
            78   72  73 1
            79   73  74 1
            80   73  75 1
            81   38  76 1
            82   76  77 1
            83   77  78 1
            84   77  79 1
            85   52  80 1
            86   80  81 1
            87   44  82 1
            88   82  83 1
            89   83  84 1
            90   84  85 1
            91   85  86 1
            92   85  87 2
///
ENTRY       D08114                      Drug
NAME        Levamisole (INN);
            Ketrax (TN)
FORMULA     C11H12N2S
EXACT_MASS  204.0721
MOL_WEIGHT  204.2914
REMARK      Same as: C07070
            ATC code: P02CE01
            Chemical structure group: DG01026
EFFICACY    Anthelmintic
COMMENT     Imidazothiazole derivative
DBLINKS     CAS: 14769-73-4
            PubChem: 96024804
            ChEBI: 6432
            LigandBox: D08114
            NIKKAJI: J8.518I
ATOM        14
            1   N1y N    26.3200  -18.6200
            2   C2y C    26.3200  -17.2200
            3   N2x N    24.9900  -16.8000
            4   C1y C    24.1500  -17.9200
            5   C1x C    24.9900  -19.0400
            6   C1x C    27.6500  -19.0400
            7   C1x C    28.4200  -17.9200
            8   S2x S    27.6500  -16.8000
            9   C8y C    22.6800  -17.9200
            10  C8x C    21.9800  -16.7300
            11  C8x C    20.5800  -16.7300
            12  C8x C    19.8800  -17.9200
            13  C8x C    20.5800  -19.1100
            14  C8x C    21.9800  -19.1100
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1 #Down
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
///
ENTRY       D08115                      Drug
NAME        Levobunolol (INN)
FORMULA     C17H25NO3
EXACT_MASS  291.1834
MOL_WEIGHT  291.3853
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C07914
            ATC code: S01ED03
            Chemical structure group: DG01136
            Product (DG01136): D01025<JP/US>
EFFICACY    Antiglaucoma, alpha1/beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 47141-42-4
            PubChem: 96024805
            ChEBI: 6438
            LigandBox: D08115
            NIKKAJI: J237.992I
ATOM        21
            1   C1d C    25.2700  -14.2800
            2   C1a C    26.4600  -15.0500
            3   N1b N    24.0100  -15.0500
            4   C1b C    22.8200  -14.3500
            5   C1c C    21.6300  -14.9800
            6   C1b C    20.4400  -14.3500
            7   O2a O    19.2500  -14.9800
            8   C1a C    25.2700  -12.8800
            9   C1a C    26.4600  -13.5800
            10  O1a O    21.6300  -16.4500
            11  C8y C    19.2500  -16.3800
            12  C8y C    18.0600  -17.0800
            13  C8y C    18.0600  -18.4800
            14  C8x C    19.2500  -19.2500
            15  C8x C    20.4400  -18.5500
            16  C8x C    20.4400  -17.1500
            17  C1x C    16.8000  -16.3800
            18  C1x C    15.6100  -17.0800
            19  C1x C    15.6100  -18.4800
            20  C5x C    16.8000  -19.2500
            21  O5x O    16.8000  -20.6500
BOND        22
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 1
            8     1   9 1
            9     5  10 1 #Down
            10    7  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   12  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   13  20 1
            22   20  21 2
///
ENTRY       D08116                      Drug
NAME        Levobupivacaine (INN);
            Novabupi (TN)
FORMULA     C18H28N2O
EXACT_MASS  288.2202
MOL_WEIGHT  288.4277
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07887
            ATC code: N01BB10
            Chemical structure group: DG00807
            Product (DG00807): D01287<JP>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 27262-47-1
            PubChem: 96024806
            ChEBI: 6149
            LigandBox: D08116
            NIKKAJI: J153.469F
ATOM        21
            1   C1y C    25.9700  -17.7800
            2   N1y N    25.9700  -19.1800
            3   C5a C    24.7800  -17.0800
            4   C1x C    27.2300  -17.0800
            5   C1x C    27.2300  -19.8800
            6   C1b C    24.7800  -19.8800
            7   N1b N    23.5900  -17.7800
            8   O5a O    24.7800  -15.6800
            9   C1x C    28.4200  -17.7800
            10  C1x C    28.4200  -19.1800
            11  C1b C    23.5900  -19.1800
            12  C8y C    22.4000  -17.0800
            13  C1b C    22.4000  -19.8800
            14  C8y C    21.1400  -17.7100
            15  C8y C    22.4000  -15.6800
            16  C1a C    22.4000  -21.2800
            17  C8x C    19.9500  -17.0100
            18  C1a C    21.1400  -19.1100
            19  C8x C    21.2100  -14.9100
            20  C1a C    23.3800  -14.6300
            21  C8x C    19.9500  -15.6100
BOND        22
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   17  21 1
            21    9  10 1
            22   19  21 2
///
ENTRY       D08117                      Drug
NAME        Levocabastine (INN);
            Livostin (TN)
FORMULA     C26H29FN2O2
EXACT_MASS  420.2213
MOL_WEIGHT  420.5191
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R01AC02 S01GX02
            Chemical structure group: DG01035
            Product (DG01035): D01717<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 79516-68-0
            PubChem: 96024807
            LigandBox: D08117
            NIKKAJI: J358.848C
ATOM        31
            1   C8y C    19.4600  -17.7100
            2   C8x C    18.0600  -17.7100
            3   C8x C    17.3600  -18.9000
            4   C8y C    18.0600  -20.0900
            5   C8x C    19.4600  -20.0900
            6   C8x C    20.1600  -18.9000
            7   C8y C    28.8400  -17.7100
            8   C8x C    28.1400  -18.9700
            9   C8x C    28.8400  -20.1600
            10  C8x C    30.2400  -20.1600
            11  C8x C    30.9400  -18.9700
            12  C8x C    30.2400  -17.7800
            13  C1z C    20.7200  -17.0100
            14  C1x C    21.4200  -18.2700
            15  C1x C    22.7500  -18.2700
            16  C1y C    23.4500  -17.0100
            17  C1x C    22.7500  -15.7500
            18  C1x C    21.4200  -15.7500
            19  N1y N    24.8500  -17.0100
            20  C1x C    25.5500  -18.2000
            21  C1x C    26.9500  -18.2000
            22  C1z C    27.6500  -17.0800
            23  C1y C    26.9500  -15.7500
            24  C1x C    25.5500  -15.7500
            25  C6a C    28.8400  -16.3100
            26  C3b C    19.4600  -16.3100
            27  O6a O    29.5400  -15.1200
            28  O6a O    30.1700  -16.7300
            29  X   F    17.3600  -21.2800
            30  N3a N    18.2700  -15.6100
            31  C1a C    27.6500  -14.5600
BOND        34
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  18 1
            6    18  13 1
            7     5   6 2
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  19 1
            19   16  19 1 #Up
            20   12   7 1
            21   22  25 1 #Down
            22    6   1 1
            23   13  26 1 #Up
            24   13   1 1 #Down
            25   22   7 1 #Up
            26    1   2 2
            27   25  27 2
            28    2   3 1
            29   25  28 1
            30    3   4 2
            31    4  29 1
            32    4   5 1
            33   26  30 3
            34   23  31 1 #Up
///
ENTRY       D08118                      Drug
NAME        Levocetirizine dihydrochloride (USP);
            Levocetirizine hydrochloride (JAN);
            Xyzal (TN)
FORMULA     C21H25ClN2O3. 2HCl
EXACT_MASS  460.1087
MOL_WEIGHT  461.8097
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4490
            ATC code: R06AE09
            Chemical structure group: DG01108
            Product (DG01108): D08118<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
  DISEASE   Allergic rhinitis [DS:H01360]
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 130018-87-0
            PubChem: 96024808
            LigandBox: D08118
ATOM        29
            1   C8x C    21.4819  -20.8517
            2   C8y C    21.4819  -22.2511
            3   C8x C    22.7413  -22.9508
            4   C8x C    23.9309  -22.2511
            5   C8y C    23.9309  -20.8517
            6   C8x C    22.7413  -20.1519
            7   C8x C    26.3799  -22.2511
            8   C8y C    26.3799  -20.8517
            9   C1c C    25.1204  -20.1519
            10  C8x C    27.5694  -22.9508
            11  C8x C    28.7589  -22.2511
            12  C8x C    28.7589  -20.8517
            13  C8x C    27.5694  -20.1519
            14  N1y N    25.1204  -18.7525
            15  C1x C    26.3799  -18.0528
            16  C1x C    26.3799  -16.6534
            17  N1y N    25.1204  -15.8837
            18  C1x C    23.9309  -16.6534
            19  C1x C    23.9309  -18.0528
            20  X   Cl   20.2923  -22.9508
            21  C1b C    25.1204  -14.4843
            22  C1b C    26.3799  -13.7845
            23  O2a O    27.5694  -14.4843
            24  C1b C    28.7589  -13.8545
            25  C6a C    29.9484  -14.4843
            26  O6a O    31.1379  -13.8545
            27  O6a O    29.9484  -15.9537
            28  X   Cl   31.9074  -18.9624
            29  X   Cl   31.8376  -21.1315
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     9   8 1 #Down
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D08119                      Drug
NAME        Levodropropizine (INN);
            Levopront (TN)
FORMULA     C13H20N2O2
EXACT_MASS  236.1525
MOL_WEIGHT  236.3101
REMARK      ATC code: R05DB27
EFFICACY    Antitussive
COMMENT     Phenylpiperazine derivative
DBLINKS     CAS: 99291-25-5
            PubChem: 96024809
            ChEBI: 82722
            LigandBox: D08119
ATOM        17
            1   C1x C    13.5100  -16.3800
            2   N1y N    13.5100  -17.7800
            3   C1x C    14.7224  -18.4800
            4   C1x C    15.9349  -17.7800
            5   N1y N    15.9349  -16.3800
            6   C1x C    14.7224  -15.6800
            7   C8y C    12.2976  -18.4800
            8   C1b C    17.1660  -15.6690
            9   C1c C    18.3712  -16.3647
            10  C1b C    19.5535  -15.6819
            11  O1a O    20.7475  -16.3712
            12  O1a O    18.3716  -17.7796
            13  C8x C    11.1021  -17.7896
            14  C8x C     9.8896  -18.4895
            15  C8x C     9.8894  -19.8895
            16  C8x C    11.0849  -20.5799
            17  C8x C    12.2974  -19.8800
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Up
            13    7  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    7  17 1
///
ENTRY       D08120                      Drug
NAME        Levofloxacin (INN);
            Cravit (TN);
            Levaquin (TN)
FORMULA     C18H20FN3O4
EXACT_MASS  361.1438
MOL_WEIGHT  361.3675
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
             DG01966  Antitubercular
            Transporter substrate
             DG02857  SLCO1A2 substrate
REMARK      Same as: C07660
            ATC code: J01MA12 S01AE05
            Chemical structure group: DG00624
            Product (DG00624): D00588<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
METABOLISM  Transporter: SLCO1A2 [HSA:6579]
INTERACTION  
DBLINKS     CAS: 100986-85-4
            PubChem: 96024810
            ChEBI: 63598
            PDB-CCD: LFX
            LigandBox: D08120
            NIKKAJI: J142.436J
ATOM        26
            1   C8y C    25.4100  -18.2700
            2   C8y C    24.2200  -18.9700
            3   C8y C    25.4100  -16.8700
            4   N4y N    26.6700  -18.9700
            5   C8y C    23.0300  -18.2700
            6   O2x O    24.2200  -20.3700
            7   C8y C    26.6700  -16.1700
            8   C8x C    24.2200  -16.1700
            9   C8x C    27.8600  -18.2700
            10  C1y C    26.6700  -20.3700
            11  N1y N    21.7700  -18.9700
            12  C8y C    23.0300  -16.8700
            13  C1x C    25.4100  -21.0700
            14  C8y C    27.8600  -16.8700
            15  O5x O    26.6700  -14.7700
            16  C1a C    27.8600  -21.0700
            17  C1x C    21.7700  -20.3700
            18  C1x C    20.5800  -18.2700
            19  X   F    21.7700  -16.1700
            20  C6a C    29.0500  -16.1700
            21  C1x C    20.5800  -21.0700
            22  C1x C    19.3900  -18.9700
            23  O6a O    30.2400  -16.8700
            24  O6a O    29.0500  -14.7700
            25  N1y N    19.3900  -20.3700
            26  C1a C    18.1300  -21.0700
BOND        29
            1    25  26 1
            2     8  12 2
            3     9  14 2
            4    10  13 1
            5    22  25 1
            6     1   2 1
            7     1   3 2
            8     1   4 1
            9     2   5 2
            10    2   6 1
            11    3   7 1
            12    3   8 1
            13    4   9 1
            14    4  10 1
            15    5  11 1
            16    5  12 1
            17    6  13 1
            18    7  14 1
            19    7  15 2
            20   10  16 1 #Up
            21   11  17 1
            22   11  18 1
            23   12  19 1
            24   14  20 1
            25   17  21 1
            26   18  22 1
            27   20  23 1
            28   20  24 2
            29   21  25 1
///
ENTRY       D08121                      Drug
NAME        Levomethadone (INN)
FORMULA     C21H27NO
EXACT_MASS  309.2093
MOL_WEIGHT  309.4452
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N07BC05
            Chemical structure group: DG01002
EFFICACY    Analgesic, Opioid receptor agonist, NMDA receptor antagonist
COMMENT     Synthetic opioid
            See Methadone [DR:D08195]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 125-58-6
            PubChem: 96024811
            ChEBI: 136003
            LigandBox: D08121
            NIKKAJI: J56.319F
ATOM        23
            1   C8x C    21.0000  -19.2500
            2   C8x C    21.0000  -20.6500
            3   C8x C    22.1900  -21.3500
            4   C8x C    23.3800  -20.6500
            5   C8y C    23.3800  -19.2500
            6   C8x C    22.1900  -18.6200
            7   C8x C    25.6900  -20.6500
            8   C8y C    25.6900  -19.2500
            9   C1d C    24.5000  -18.6200
            10  C8x C    26.8800  -21.3500
            11  C8x C    28.0700  -20.6500
            12  C8x C    28.0700  -19.2500
            13  C8x C    26.8800  -18.6200
            14  C1b C    24.5000  -17.2200
            15  C1c C    25.6900  -16.5200
            16  C5a C    22.5400  -17.5000
            17  N1c N    25.6900  -15.2600
            18  C1a C    26.8800  -14.5600
            19  C1a C    24.5000  -14.5600
            20  O5a O    22.5400  -16.1700
            21  C1b C    21.3500  -18.2000
            22  C1a C    20.2300  -17.5000
            23  C1a C    26.9053  -17.2151
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   16  20 2
            22   16  21 1
            23   21  22 1
            24   15  23 1 #Down
///
ENTRY       D08122                      Drug
NAME        Levomethadone hydrochloride;
            L-polamidon (TN)
FORMULA     C21H27NO. HCl
EXACT_MASS  345.1859
MOL_WEIGHT  345.9061
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N07BC05
            Chemical structure group: DG01002
EFFICACY    Analgesic, Opioid receptor agonist, NMDA receptor antagonist
COMMENT     Synthetic opioid
            See Methadone [DR:D08195]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 5967-73-7
            PubChem: 96024812
            LigandBox: D08122
            NIKKAJI: J231.202F
ATOM        24
            1   C8x C    21.0000  -19.2500
            2   C8x C    21.0000  -20.6500
            3   C8x C    22.1900  -21.3500
            4   C8x C    23.3800  -20.6500
            5   C8y C    23.3800  -19.2500
            6   C8x C    22.1900  -18.6200
            7   C8x C    25.6900  -20.6500
            8   C8y C    25.6900  -19.2500
            9   C1d C    24.5000  -18.6200
            10  C8x C    26.8800  -21.3500
            11  C8x C    28.0700  -20.6500
            12  C8x C    28.0700  -19.2500
            13  C8x C    26.8800  -18.6200
            14  C1b C    24.5000  -17.2200
            15  C1c C    25.6900  -16.5200
            16  C5a C    22.5400  -17.5000
            17  N1c N    25.6900  -15.2600
            18  C1a C    26.8800  -14.5600
            19  C1a C    24.5000  -14.5600
            20  O5a O    22.5400  -16.1700
            21  C1b C    21.3500  -18.2000
            22  C1a C    20.2300  -17.5000
            23  C1a C    26.8800  -17.2200
            24  X   Cl   31.3600  -17.9900
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   16  20 2
            22   16  21 1
            23   21  22 1
            24   15  23 1 #Down
///
ENTRY       D08123                      Drug
NAME        Levorphanol (INN)
FORMULA     C17H23NO
EXACT_MASS  257.178
MOL_WEIGHT  257.3706
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C08014
            Chemical structure group: DG01341
            Product (DG01341): D00841<US>
EFFICACY    Analgesic (narcotic)
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 77-07-6
            PubChem: 96024813
            ChEBI: 6444
            LigandBox: D08123
            NIKKAJI: J86.103K
ATOM        19
            1   C1z C    22.8900  -18.6200
            2   C1y C    24.0800  -19.3200
            3   C8y C    22.8900  -17.2900
            4   C1x C    24.0800  -17.9900
            5   C1x C    21.7700  -19.3200
            6   C1y C    25.2700  -18.6200
            7   C1x C    24.0800  -20.6500
            8   C8y C    24.0800  -16.5900
            9   C8x C    21.7000  -16.5900
            10  C1x C    26.4600  -17.9200
            11  C1x C    21.7700  -20.6500
            12  C1x C    25.2700  -17.2900
            13  N1y N    26.4600  -19.3200
            14  C1x C    22.9600  -21.3500
            15  C8x C    24.0800  -15.2600
            16  C8y C    21.7000  -15.2600
            17  C1a C    27.7900  -19.3200
            18  C8x C    22.8900  -14.5600
            19  O1a O    20.5800  -14.5600
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19    8  12 1
            20   10  13 1
            21   11  14 1
            22   16  18 1
///
ENTRY       D08124                      Drug
NAME        Levosalbutamol (INN);
            Levalbuterol
FORMULA     C13H21NO3
EXACT_MASS  239.1521
MOL_WEIGHT  239.3107
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Same as: C11770
            Chemical structure group: DG01235
            Product (DG01235): D02281<US> D04703<US>
EFFICACY    Antiasthmatic, beta2-Adrenergic receptor agonist
COMMENT     See Salbutamol [DR:D02147]
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 34391-04-3
            PubChem: 96024814
            ChEBI: 8746
            PDB-CCD: 68H
            LigandBox: D08124
            NIKKAJI: J428.072E
ATOM        17
            1   C8y C    23.5900  -17.9200
            2   C8x C    22.3300  -18.6200
            3   C1c C    24.7800  -18.6200
            4   C8x C    23.5900  -16.5200
            5   C8y C    21.1400  -17.9200
            6   C1b C    25.9700  -17.9200
            7   O1a O    24.7800  -20.0200
            8   C8x C    22.3300  -15.8200
            9   C8y C    21.1400  -16.5200
            10  C1b C    19.9500  -18.6200
            11  N1b N    27.2300  -18.6200
            12  O1a O    19.9500  -15.8200
            13  O1a O    18.6900  -17.9200
            14  C1d C    28.4200  -17.9200
            15  C1a C    29.6100  -18.6200
            16  C1a C    28.4200  -16.5200
            17  C1a C    29.6100  -17.2200
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16    8   9 2
            17   14  17 1
///
ENTRY       D08125                      Drug
NAME        Levothyroxine (BAN);
            Forthyron (TN)
FORMULA     C15H11I4NO4
EXACT_MASS  776.6867
MOL_WEIGHT  776.87
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Same as: C01829
            Chemical structure group: DG00510
            Product (DG00510): D01010<JP/US> D11113<US>
EFFICACY    Replenisher (thyroid hormone)
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 51-48-9
            PubChem: 96024815
            ChEBI: 18332
            PDB-CCD: T44
            LigandBox: D08125
            NIKKAJI: J4.118A
ATOM        24
            1   C8y C    27.0900  -18.6200
            2   O2a O    25.9000  -17.9200
            3   C8x C    27.0900  -20.0200
            4   C8x C    28.3500  -17.9200
            5   C8y C    24.7100  -17.2200
            6   C8y C    28.3500  -20.7200
            7   C8y C    29.5400  -18.6200
            8   C8y C    23.5200  -17.9200
            9   C8y C    24.7100  -15.8200
            10  C8y C    29.5400  -20.0200
            11  X   I    28.3500  -22.1200
            12  X   I    30.7300  -17.8500
            13  C8x C    22.2600  -17.2200
            14  X   I    23.5200  -19.3200
            15  C8x C    23.5200  -15.1200
            16  X   I    25.9000  -15.1200
            17  O1a O    30.8000  -20.6500
            18  C8y C    22.2600  -15.8200
            19  C1b C    21.0700  -15.1200
            20  C1c C    19.8800  -15.8200
            21  C6a C    18.6900  -15.1200
            22  N1a N    19.8800  -17.2200
            23  O6a O    18.6900  -13.7200
            24  O6a O    17.5000  -15.8200
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 2
            23   21  24 1
            24    7  10 1
            25   15  18 2
///
ENTRY       D08126                      Drug
NAME        Lidamidine (INN)
FORMULA     C11H16N4O
EXACT_MASS  220.1324
MOL_WEIGHT  220.2709
REMARK      Chemical structure group: DG02870
EFFICACY    Anesthetic (local), Antidiarrheal
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 66871-56-5
            PubChem: 96024816
            LigandBox: D08126
            NIKKAJI: J18.997I
ATOM        16
            1   C8y C    20.5100  -18.6900
            2   C8x C    19.3200  -17.9900
            3   C8x C    19.3200  -16.5900
            4   C8x C    20.5100  -15.8900
            5   C8y C    21.7700  -16.5200
            6   C8y C    21.7700  -17.9200
            7   C1a C    22.9600  -15.8200
            8   C1a C    20.5100  -20.0900
            9   N1b N    22.9600  -18.6200
            10  C5a C    24.1500  -17.9200
            11  N1b N    25.4100  -18.6200
            12  C2c C    26.6000  -17.9200
            13  O5a O    24.1500  -16.5200
            14  N2a N    26.6000  -16.5200
            15  N1b N    27.7900  -18.6200
            16  C1a C    29.0500  -17.9200
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 2
            14   12  14 2
            15   12  15 1
            16   15  16 1
///
ENTRY       D08127                      Drug
NAME        Lidocaine hydrochloride monohydrate;
            Lidocaine (TN);
            Zingo (TN)
FORMULA     C14H22N2O. HCl. H2O
EXACT_MASS  288.1605
MOL_WEIGHT  288.8135
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1214
            ATC code: C01BB01 C05AD01 D04AB01 N01BB02 R02AD02 S01HA07 S02DA01
            Chemical structure group: DG00196
            Product (DG00196): D00358<JP/US> D02086<JP/US> D08127<JP/US>
            Product (mixture): D04813<JP/US>
EFFICACY    Anesthetic (topical), Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 6108-05-0
            PubChem: 96024817
            ChEBI: 60791
            LigandBox: D08127
ATOM        19
            1   C8y C    19.5300  -17.9200
            2   N1b N    20.7200  -18.6200
            3   C8y C    18.2700  -18.6200
            4   C8y C    19.5300  -16.5200
            5   C5a C    21.9800  -17.9200
            6   C8x C    17.0800  -17.9200
            7   C1a C    18.2700  -20.0200
            8   C8x C    18.2700  -15.8200
            9   C1a C    20.7200  -15.8200
            10  C1b C    23.1700  -18.6200
            11  O5a O    21.9800  -16.8700
            12  C8x C    17.0800  -16.5200
            13  N1c N    24.4300  -17.9200
            14  C1b C    25.6900  -18.6200
            15  C1b C    24.4300  -16.5200
            16  C1a C    26.8800  -17.9200
            17  C1a C    25.6900  -15.8200
            18  X   Cl   31.2200  -17.3600
            19  O0  O    31.2900  -14.9100
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  12 1
///
ENTRY       D08128                      Drug
NAME        Liothyronine (INN);
            Thyrolar (TN)
FORMULA     C15H12I3NO4
EXACT_MASS  650.79
MOL_WEIGHT  650.9735
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Same as: C02465
            Chemical structure group: DG01372
            Product (DG01372): D01011<JP/US>
EFFICACY    Replenisher (thyroid hormone)
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 6893-02-3
            PubChem: 96024818
            ChEBI: 18258
            PDB-CCD: T3
            LigandBox: D08128
            NIKKAJI: J85.948F
ATOM        23
            1   C8y C    24.7800  -17.9200
            2   O2a O    25.9700  -18.6200
            3   C8y C    23.5900  -18.6200
            4   C8y C    24.7800  -16.5200
            5   C8y C    27.2300  -19.3200
            6   C8x C    22.3300  -17.9200
            7   X   I    23.5900  -20.0200
            8   C8x C    23.5900  -15.8200
            9   X   I    25.9700  -15.8200
            10  C8x C    28.4200  -18.6200
            11  C8x C    27.2300  -20.7200
            12  C8y C    22.3300  -16.5200
            13  C8y C    29.6100  -19.3200
            14  C8x C    28.4200  -21.4200
            15  C1b C    21.1400  -15.8200
            16  C8y C    29.6100  -20.7200
            17  X   I    30.8700  -18.6200
            18  C1c C    19.9500  -16.5200
            19  O1a O    30.8700  -21.4200
            20  C6a C    18.6900  -15.8200
            21  N1a N    19.9500  -17.9200
            22  O6a O    17.5000  -16.5200
            23  O6a O    18.6900  -14.4200
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2
///
ENTRY       D08129                      Drug
NAME        Liothyronine hydrochloride;
            Thyrotradin (TN)
FORMULA     C15H12I3NO4. HCl
EXACT_MASS  686.7667
MOL_WEIGHT  687.4344
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Chemical structure group: DG01372
            Product (DG01372): D01011<JP/US>
EFFICACY    Replenisher (thyroid hormone)
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 6138-47-2
            PubChem: 96024819
            LigandBox: D08129
            NIKKAJI: J231.516E
ATOM        24
            1   C8y C    24.7800  -17.9200
            2   O2a O    25.9700  -18.6200
            3   C8y C    23.5900  -18.6200
            4   C8y C    24.7800  -16.5200
            5   C8y C    27.2300  -19.3200
            6   C8x C    22.3300  -17.9200
            7   X   I    23.5900  -20.0200
            8   C8x C    23.5900  -15.8200
            9   X   I    25.9700  -15.8200
            10  C8x C    28.4200  -18.6200
            11  C8x C    27.2300  -20.7200
            12  C8y C    22.3300  -16.5200
            13  C8y C    29.6100  -19.3200
            14  C8x C    28.4200  -21.4200
            15  C1b C    21.1400  -15.8200
            16  C8y C    29.6100  -20.7200
            17  X   I    30.8700  -18.6200
            18  C1c C    19.9500  -16.5200
            19  O1a O    30.8700  -21.4200
            20  C6a C    18.6900  -15.8200
            21  N1a N    19.9500  -17.9200
            22  O6a O    17.5000  -16.5200
            23  O6a O    18.6900  -14.4200
            24  X   Cl   34.2300  -19.3200
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2
///
ENTRY       D08130                      Drug
NAME        Lisdexamfetamine (INN)
FORMULA     C15H25N3O
EXACT_MASS  263.1998
MOL_WEIGHT  263.3785
REMARK      ATC code: N06BA12
            Chemical structure group: DG00973
            Product (DG00973): D04747<JP/US>
EFFICACY    Stimulant (central)
COMMENT     Active form of prodrug: Dextroamphetamine [DR:D03740]
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 608137-32-2
            PubChem: 96024820
            LigandBox: D08130
ATOM        19
            1   C8x C    17.0100  -17.9200
            2   C8x C    17.0100  -19.3200
            3   C8x C    18.2000  -20.0200
            4   C8x C    19.4600  -19.3200
            5   C8y C    19.4600  -17.9200
            6   C8x C    18.2000  -17.2200
            7   C1b C    20.6500  -17.2200
            8   C1c C    21.8400  -17.9200
            9   N1b N    23.0300  -17.2200
            10  C1a C    21.8400  -19.3200
            11  C5a C    24.2200  -17.9200
            12  C1c C    25.4100  -17.2200
            13  O5a O    24.2200  -19.3200
            14  C1b C    26.6000  -17.9200
            15  C1b C    27.7900  -17.2200
            16  C1b C    28.9800  -17.9200
            17  C1b C    30.1700  -17.2200
            18  N1a N    31.3600  -17.9200
            19  N1a N    25.4100  -15.8200
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1 #Up
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  19 1 #Up
///
ENTRY       D08131                      Drug
NAME        Lisinopril (INN);
            Zestril (TN)
FORMULA     C21H31N3O5
EXACT_MASS  405.2264
MOL_WEIGHT  405.4879
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA03
            Chemical structure group: DG00336
            Product (DG00336): D00362<JP/US>
            Product (mixture): D10268<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 76547-98-3
            PubChem: 96024821
            PDB-CCD: LPR
            LigandBox: D08131
            NIKKAJI: J32.520A
ATOM        29
            1   N1y N    28.4900  -18.5500
            2   C1y C    29.6100  -19.3900
            3   C5a C    27.3000  -19.2500
            4   C1x C    28.9100  -17.2200
            5   C1x C    30.7300  -18.5500
            6   C6a C    29.6100  -20.7900
            7   C1c C    26.0400  -18.5500
            8   O5a O    27.3000  -20.6500
            9   C1x C    30.3100  -17.2200
            10  O6a O    30.8000  -21.4900
            11  O6a O    28.3500  -21.4900
            12  N1b N    24.8500  -19.2500
            13  C1b C    26.0400  -17.1500
            14  C1c C    23.6600  -18.5500
            15  C1b C    27.3000  -16.4500
            16  C1b C    22.4000  -19.2500
            17  C6a C    23.6600  -17.1500
            18  C1b C    27.3000  -15.0500
            19  C1b C    21.2100  -18.5500
            20  O6a O    24.8500  -16.4500
            21  O6a O    22.4000  -16.4500
            22  C1b C    26.0400  -14.3500
            23  C8y C    20.0200  -19.2500
            24  N1a N    24.8500  -15.0500
            25  C8x C    20.0200  -20.6500
            26  C8x C    18.7600  -18.5500
            27  C8x C    18.7600  -21.3500
            28  C8x C    17.5700  -19.2500
            29  C8x C    17.5700  -20.6500
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   25  27 2
            27   26  28 1
            28   27  29 1
            29    5   9 1
            30   28  29 2
///
ENTRY       D08132                      Drug
NAME        Lisuride (INN)
FORMULA     C20H26N4O
EXACT_MASS  338.2107
MOL_WEIGHT  338.4466
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
              DG01982  Antimigraine, ergot alkaloid
REMARK      ATC code: G02CB02 N02CA07
            Chemical structure group: DG00453
EFFICACY    Antimigraine, Dopamine receptor agonist
COMMENT     Ergot alkaloid
            Prolactin inhibitor
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
INTERACTION  
DBLINKS     CAS: 18016-80-3
            PubChem: 96024822
            PDB-CCD: H8G
            LigandBox: D08132
            NIKKAJI: J10.957F
ATOM        25
            1   C8x C    21.6050  -19.7151
            2   C8x C    21.6050  -21.0434
            3   C8x C    22.7935  -19.0160
            4   C8y C    23.9819  -19.7151
            5   C1x C    26.3589  -21.0434
            6   C2y C    25.1704  -19.0160
            7   C1y C    26.3589  -19.7151
            8   N1y N    27.5473  -19.0160
            9   C1y C    26.3589  -16.9886
            10  C2x C    25.1705  -17.6178
            11  C8y C    23.9819  -21.0434
            12  C8y C    22.7935  -21.7425
            13  N4x N    22.7935  -23.1407
            14  C8x C    25.1704  -23.1408
            15  C8y C    25.1704  -21.7425
            16  N1b N    26.3589  -15.5904
            17  C5a C    27.5473  -14.9612
            18  N1c N    28.7358  -15.6603
            19  C1b C    29.9243  -14.9612
            20  C1a C    28.6659  -19.7151
            21  C1b C    28.7358  -16.9886
            22  C1x C    27.5473  -17.6877
            23  C1a C    29.9243  -17.6877
            24  C1a C    31.1127  -15.6603
            25  O5a O    27.5473  -13.5630
BOND        28
            1    10   6 2
            2     4  11 1
            3    15   5 1
            4     5   7 1
            5     6   4 1
            6    11  12 2
            7    12  13 1
            8    14  15 2
            9    15  11 1
            10   13  14 1
            11    1   2 2
            12    9  16 1 #Down
            13    2  12 1
            14   19  24 1
            15   16  17 1
            16    4   3 2
            17    3   1 1
            18   17  18 1
            19   18  19 1
            20    6   7 1
            21    8  20 1
            22    7   8 1
            23   18  21 1
            24    8  22 1
            25   22   9 1
            26   21  23 1
            27    9  10 1
            28   17  25 2
///
ENTRY       D08133                      Drug
NAME        Lithium;
            Normothymin-E (TN)
FORMULA     Li
EXACT_MASS  7.016
MOL_WEIGHT  6.941
REMARK      Same as: C15473
            ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
INTERACTION  
DBLINKS     CAS: 7439-93-2
            PubChem: 96024823
            ChEBI: 30146
            NIKKAJI: J3.098H
ATOM        1
            1   Z   Li   24.1500  -17.9200
BOND        0
///
ENTRY       D08134                      Drug
NAME        Lithium acetate;
            Quilonorm (TN)
FORMULA     C2H3O2. Li
EXACT_MASS  66.0293
MOL_WEIGHT  65.985
REMARK      ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
INTERACTION  
DBLINKS     CAS: 546-89-4
            PubChem: 96024824
            ChEBI: 63045
            LigandBox: D08134
            NIKKAJI: J423E
ATOM        5
            1   Z   Li   19.0403  -24.0803 #+
            2   C6a C    15.8900  -23.3800
            3   O6a O    17.1024  -24.0800 #-
            4   C1a C    14.6776  -24.0800
            5   O6a O    15.8900  -21.9800
BOND        3
            1     2   3 1
            2     2   4 1
            3     2   5 2
///
ENTRY       D08135                      Drug
NAME        Lithium bromide;
            Lithium Microsol (TN)
FORMULA     LiBr
EXACT_MASS  85.9343
MOL_WEIGHT  86.845
REMARK      ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
INTERACTION  
DBLINKS     CAS: 7550-35-8
            PubChem: 96024825
            NIKKAJI: J43.853G
ATOM        2
            1   X   Br   19.3900  -18.0600
            2   Z   Li   20.7900  -18.0600
BOND        1
            1     1   2 1
///
ENTRY       D08136                      Drug
NAME        Lithium gluconate;
            Lithioderm (TN)
FORMULA     C6H11O7. Li
EXACT_MASS  202.0665
MOL_WEIGHT  202.0883
REMARK      ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Anti-inflammatory (topical)
INTERACTION  
DBLINKS     CAS: 60816-70-8
            PubChem: 96024826
            LigandBox: D08136
            NIKKAJI: J268.297D
ATOM        14
            1   O1a O    12.6700  -15.2600
            2   C1b C    13.8824  -14.5600
            3   C1c C    15.0949  -15.2600
            4   C1c C    16.3073  -14.5600
            5   C1c C    17.5197  -15.2600
            6   C1c C    18.7322  -14.5600
            7   C6a C    19.9446  -15.2600
            8   O6a O    21.1570  -14.5600 #-
            9   O1a O    15.0949  -16.6598
            10  O1a O    16.3073  -13.1600
            11  O1a O    17.5197  -16.6599
            12  O1a O    18.7322  -13.1603
            13  O6a O    19.9446  -16.6600
            14  Z   Li   25.0600  -15.1200 #+
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    6  12 1 #Up
            12    7  13 2
///
ENTRY       D08137                      Drug
NAME        Lithium sulfate;
            Lithionit (TN)
FORMULA     SO4. 2Li
EXACT_MASS  109.9837
MOL_WEIGHT  109.9446
REMARK      ATC code: N05AN01
            Chemical structure group: DG00903
            Product (DG00903): D00801<JP/US> D04749<US>
EFFICACY    Antimanic
INTERACTION  
DBLINKS     CAS: 10377-48-7
            PubChem: 96024827
            ChEBI: 53474
            LigandBox: D08137
            NIKKAJI: J43.864B
ATOM        7
            1   S4a S    26.8100  -18.3400
            2   O1d O    26.8100  -16.9400
            3   O1d O    26.8100  -19.7400
            4   O1d O    25.4100  -18.3400 #-
            5   O1d O    28.2100  -18.3400 #-
            6   Z   Li   30.1000  -18.2700 #+
            7   Z   Li   23.1000  -18.4100 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       D08138                      Drug
NAME        Lobeline sulfate;
            Smokeless (TN)
FORMULA     (C22H27NO2)2. H2SO4
EXACT_MASS  772.3757
MOL_WEIGHT  772.989
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Chemical structure group: DG01287
EFFICACY    Respiratory stimulant
COMMENT     Analeptic, Nicotine withdrawal agent
TARGET      CHRN [HSA:1134 1135 1136 1137 1138 8973 1139 55584 57053 1140 1141 1142 1143 1144 1145 1146] [KO:K04803 K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04812 K04813 K04814 K04815 K04816 K04817 K04818]
DBLINKS     CAS: 134-64-5
            PubChem: 96024828
            LigandBox: D08138
ATOM        55
            1   C8x C    13.8155  -18.3088
            2   C8x C    13.8155  -19.7118
            3   C8x C    15.0782  -20.3431
            4   C8x C    16.2707  -19.7118
            5   C8y C    16.2707  -18.3088
            6   C8x C    15.0782  -17.6073
            7   C5a C    17.5333  -17.6073
            8   C1b C    18.7259  -18.3088
            9   O5a O    17.5333  -16.2044
            10  C1y C    19.9184  -17.6073
            11  N1y N    21.0408  -18.3088
            12  C1y C    22.2333  -17.6073
            13  C1x C    22.2333  -16.2044
            14  C1x C    21.0408  -15.5029
            15  C1x C    19.9184  -16.2044
            16  C1b C    23.4959  -18.3088
            17  C1c C    24.6885  -17.6073
            18  C8y C    25.8810  -18.3088
            19  C8x C    25.8810  -19.7118
            20  C8x C    27.0735  -20.3431
            21  C8x C    28.3362  -19.7118
            22  C8x C    28.3362  -18.3088
            23  C8x C    27.0735  -17.6073
            24  O1a O    24.6885  -16.2044
            25  C1a C    21.0408  -19.8521
            26  S4a S    33.1062  -17.6073
            27  O1d O    33.1062  -16.2044
            28  O1d O    31.7033  -17.6073
            29  O1d O    34.5092  -17.6073
            30  O1d O    33.1062  -19.0103
            31  C8x C    13.8155  -18.3088
            32  C8x C    13.8155  -19.7118
            33  C8x C    15.0782  -20.3431
            34  C8x C    16.2707  -19.7118
            35  C8y C    16.2707  -18.3088
            36  C8x C    15.0782  -17.6073
            37  C5a C    17.5333  -17.6073
            38  C1b C    18.7259  -18.3088
            39  C1y C    19.9184  -17.6073
            40  N1y N    21.0408  -18.3088
            41  C1y C    22.2333  -17.6073
            42  C1x C    22.2333  -16.2044
            43  C1x C    21.0408  -15.5029
            44  C1x C    19.9184  -16.2044
            45  C1b C    23.4959  -18.3088
            46  C1c C    24.6885  -17.6073
            47  C8y C    25.8810  -18.3088
            48  C8x C    25.8810  -19.7118
            49  C8x C    27.0735  -20.3431
            50  C8x C    28.3362  -19.7118
            51  C8x C    28.3362  -18.3088
            52  C8x C    27.0735  -17.6073
            53  O1a O    24.6885  -16.2044
            54  C1a C    21.0408  -19.8521
            55  O5a O    17.5333  -16.2044
BOND        58
            1    26  27 2
            2    26  28 1
            3    26  29 1
            4    26  30 2
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    5   7 1
            12    7   8 1
            13    7   9 2
            14   10   8 1
            15   10  11 1
            16   11  12 1
            17   12  13 1
            18   13  14 1
            19   14  15 1
            20   10  15 1
            21   12  16 1
            22   16  17 1
            23   17  18 1
            24   18  19 2
            25   19  20 1
            26   20  21 2
            27   21  22 1
            28   22  23 2
            29   18  23 1
            30   17  24 1 #Down
            31   11  25 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   35  37 1
            39   37  38 1
            40   37  55 2
            41   39  38 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   39  44 1
            48   41  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   51  52 2
            56   47  52 1
            57   46  53 1 #Down
            58   40  54 1
BRACKET     1    12.8800  -21.4200   12.8800  -13.8600
            1    28.7700  -13.8600   28.7700  -21.4200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8  10  11  12  13  14  15  16  17
            1   18  19  20  21  22  23  24  27  25  26   9
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59
///
ENTRY       D08139                      Drug
NAME        Lodoxamide (INN);
            Alomide (TN)
FORMULA     C11H6ClN3O6
EXACT_MASS  310.9945
MOL_WEIGHT  311.6348
REMARK      ATC code: S01GX05
            Chemical structure group: DG01143
            Product (DG01143): D04762<US>
EFFICACY    Antiallergic, Antiasthmatic
DBLINKS     CAS: 53882-12-5
            PubChem: 96024829
            LigandBox: D08139
            NIKKAJI: J10.842A
ATOM        21
            1   C8x C    22.9600  -17.9200
            2   C8y C    22.9600  -19.3200
            3   C8y C    24.1500  -20.0900
            4   C8y C    25.3400  -19.3200
            5   C8x C    25.3400  -17.9200
            6   C8y C    24.1500  -17.2200
            7   N1b N    21.7000  -20.0900
            8   N1b N    26.6000  -20.0900
            9   C3b C    24.1500  -15.8200
            10  N3a N    24.1500  -14.4200
            11  C5a C    20.5100  -19.3900
            12  C6a C    19.3200  -20.0200
            13  O5a O    20.5100  -17.9200
            14  O6a O    18.1300  -19.3900
            15  O6a O    19.3200  -21.4900
            16  C5a C    27.7900  -19.3900
            17  C6a C    28.9800  -20.0900
            18  O5a O    27.7900  -17.9200
            19  O6a O    30.2400  -19.3900
            20  O6a O    28.9800  -21.4900
            21  X   Cl   24.1500  -21.4900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     6   9 1
            10    9  10 3
            11    7  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 2
            16    8  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   17  20 2
            21    3  21 1
///
ENTRY       D08140                      Drug
NAME        Lofepramine (INN)
FORMULA     C26H27ClN2O
EXACT_MASS  418.1812
MOL_WEIGHT  418.9584
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA07
            Chemical structure group: DG00932
            Product (DG00932): D01285<JP>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 23047-25-8
            PubChem: 96024830
            LigandBox: D08140
            NIKKAJI: J11.465K
ATOM        30
            1   C1x C    19.9500  -21.2100
            2   C8y C    19.1100  -20.0900
            3   C8y C    19.4600  -18.7600
            4   N1y N    20.7200  -18.2000
            5   C1x C    21.3500  -21.2100
            6   C8y C    21.9800  -18.8300
            7   C8y C    22.2600  -20.1600
            8   C8x C    18.4100  -17.7800
            9   C8x C    17.0800  -18.2000
            10  C8x C    16.7300  -19.5300
            11  C8x C    17.7800  -20.5100
            12  C8x C    23.5900  -20.5800
            13  C8x C    24.6400  -19.6700
            14  C8x C    24.3600  -18.2700
            15  C8x C    23.0300  -17.8500
            16  C1b C    20.7200  -16.8000
            17  C1b C    21.9100  -16.1000
            18  C1b C    23.1000  -16.7300
            19  N1c N    24.2900  -16.1000
            20  C1b C    25.5500  -16.7300
            21  C5a C    26.7400  -16.1000
            22  C8y C    27.9300  -16.7300
            23  O5a O    26.7400  -14.6300
            24  C1a C    24.2900  -14.6300
            25  C8x C    27.9300  -18.2000
            26  C8x C    29.1200  -18.9000
            27  C8y C    30.3100  -18.2000
            28  C8x C    30.3100  -16.7300
            29  C8x C    29.1200  -16.0300
            30  X   Cl   31.5700  -18.9000
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   19  24 1
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   22  29 1
            33   27  30 1
///
ENTRY       D08141                      Drug
NAME        Lofexidine (INN)
FORMULA     C11H12Cl2N2O
EXACT_MASS  258.0327
MOL_WEIGHT  259.1318
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      ATC code: N07BC04
            Chemical structure group: DG01001
            Product (DG01001): D04765<US>
EFFICACY    Antihypertensive, Vasodilator, alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 31036-80-3
            PubChem: 96024831
            LigandBox: D08141
            NIKKAJI: J20.359I
ATOM        16
            1   C8x C    20.0900  -18.1300
            2   C8x C    20.0900  -19.5300
            3   C8x C    21.3500  -20.2300
            4   C8y C    22.5400  -19.5300
            5   C8y C    22.5400  -18.1300
            6   C8y C    21.3500  -17.4300
            7   X   Cl   21.3500  -16.0300
            8   X   Cl   23.8000  -20.2300
            9   O2a O    23.8000  -17.4300
            10  C1c C    24.9900  -18.1300
            11  C2y C    26.1800  -17.4300
            12  C1a C    24.9900  -19.5300
            13  N1x N    27.5100  -17.8500
            14  C1x C    28.2800  -16.7300
            15  C1x C    27.5100  -15.6100
            16  N2x N    26.1800  -16.0300
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 2
///
ENTRY       D08142                      Drug
NAME        Lonazolac calcium salt;
            Argun (TN)
FORMULA     C34H24CaCl2N4O4
EXACT_MASS  662.0801
MOL_WEIGHT  663.5628
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
REMARK      ATC code: M01AB09
            Chemical structure group: DG00749
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     nonsteroidal antiinflammatory drugs (NSAIDs)
INTERACTION  
DBLINKS     CAS: 75821-71-5
            PubChem: 96024832
            ChEBI: 76167
            NIKKAJI: J319.142G
ATOM        45
            1   C7a C    19.5493  -14.3781
            2   C1b C    18.3622  -13.6798
            3   O6a O    19.5493  -15.7746
            4   O7a O    20.7364  -13.6798
            5   Z   Ca   21.9234  -14.3781
            6   O7a O    23.5993  -13.6798
            7   C7a C    24.7864  -14.3781
            8   C1b C    25.9735  -13.6798
            9   O6a O    24.7864  -15.7746
            10  C8y C    27.1605  -14.3781
            11  C8x C    27.1605  -15.7746
            12  N4y N    28.4873  -16.1936
            13  N5x N    29.3252  -15.0763
            14  C8y C    28.4873  -13.9591
            15  C8y C    17.1751  -14.3781
            16  C8y C    15.8484  -13.9591
            17  N5x N    15.0105  -15.0763
            18  N4y N    15.8484  -16.1936
            19  C8x C    17.1751  -15.7746
            20  C8y C    15.4097  -12.5915
            21  C8x C    16.3418  -11.5641
            22  C8x C    15.9142  -10.2310
            23  C8y C    14.5459   -9.9348
            24  C8x C    13.6139  -10.9621
            25  C8x C    14.0414  -12.2952
            26  X   Cl   14.1212   -8.6105
            27  C8y C    15.4244  -17.5129
            28  C8x C    14.0355  -17.8131
            29  C8x C    13.6073  -19.1460
            30  C8x C    14.5476  -20.1832
            31  C8x C    15.9366  -19.8831
            32  C8x C    16.3647  -18.5502
            33  C8y C    28.9089  -17.5059
            34  C8x C    27.9721  -18.5394
            35  C8x C    28.4002  -19.8723
            36  C8x C    29.7687  -20.1679
            37  C8x C    30.7055  -19.1344
            38  C8x C    30.2773  -17.8015
            39  C8y C    28.9242  -12.5990
            40  C8x C    30.2788  -12.3063
            41  C8x C    30.7070  -10.9734
            42  C8y C    29.7667   -9.9361
            43  C8x C    28.4120  -10.2289
            44  C8x C    27.9839  -11.5618
            45  X   Cl   30.1920   -8.6116
BOND        50
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 2
            13   10  14 1
            14    8  10 1
            15   16  17 2
            16   17  18 1
            17   18  19 1
            18   19  15 2
            19   16  15 1
            20    2  15 1
            21   16  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   18  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   12  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   33  38 1
            43   14  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   39  44 1
            50   42  45 1
///
ENTRY       D08143                      Drug
NAME        Loracarbef (INN);
            Lorbef (TN)
FORMULA     C16H16ClN3O4
EXACT_MASS  349.0829
MOL_WEIGHT  349.7689
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01711  Carbacephem
             DG01775  Second-generation cephalosporin
REMARK      ATC code: J01DC08
            Chemical structure group: DG00564
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 76470-66-1
            PubChem: 96024833
            ChEBI: 47544
            LigandBox: D08143
            NIKKAJI: J362.169C
ATOM        24
            1   N1y N    21.1622  -16.6058
            2   C1y C    21.1622  -15.1346
            3   C5x C    19.7610  -16.6058
            4   C2y C    22.3533  -17.3064
            5   C1y C    19.7610  -15.1346
            6   C1x C    22.3533  -14.5040
            7   O5x O    18.7101  -17.5867
            8   C2y C    23.5443  -16.6058
            9   C6a C    22.3533  -18.7076
            10  N1b N    18.4999  -14.5040
            11  C1x C    23.5443  -15.1346
            12  X   Cl   24.8054  -17.3064
            13  O6a O    21.1622  -19.3382
            14  O6a O    23.5443  -19.3382
            15  C5a C    17.3089  -15.2046
            16  C1c C    16.1179  -14.5040
            17  O5a O    17.3089  -16.6058
            18  C8y C    14.8568  -15.2046
            19  N1a N    16.1179  -13.1028
            20  C8x C    14.8568  -16.6058
            21  C8x C    13.6658  -14.5040
            22  C8x C    13.6658  -17.3064
            23  C8x C    12.4747  -15.2046
            24  C8x C    12.4747  -16.6058
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    3   5 1
            25    8  11 1
            26   23  24 2
///
ENTRY       D08144                      Drug
NAME        Loperamide (INN);
            Diamide (TN)
FORMULA     C29H33ClN2O2
EXACT_MASS  476.2231
MOL_WEIGHT  477.0375
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C07080
            ATC code: A07DA03
            Chemical structure group: DG00092
            Product (DG00092): D00729<JP/US>
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
            OPRK1 [HSA:4986] [KO:K04214]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 53179-11-6
            PubChem: 96024834
            ChEBI: 6532
            LigandBox: D08144
            NIKKAJI: J10.085D
ATOM        34
            1   C8x C    21.7000  -23.1700
            2   C8x C    21.7000  -24.5000
            3   C8x C    22.8900  -25.2000
            4   C8x C    24.0800  -24.5000
            5   C8y C    24.0800  -23.1700
            6   C8x C    22.8900  -22.5400
            7   C8x C    26.3900  -24.5000
            8   C8y C    26.3900  -23.1700
            9   C1d C    25.2000  -22.5400
            10  C8x C    27.5800  -25.2000
            11  C8x C    28.7000  -24.5000
            12  C8x C    28.7000  -23.1700
            13  C8x C    27.5800  -22.5400
            14  C5a C    21.9800  -20.8600
            15  N1c N    20.8600  -21.5600
            16  O5a O    21.9800  -19.5300
            17  C1b C    25.2000  -21.1400
            18  C1b C    26.4600  -20.4400
            19  N1y N    26.4600  -19.0400
            20  C1x C    27.6500  -18.3400
            21  C1x C    27.6500  -16.9400
            22  C1z C    26.4600  -16.2400
            23  C1x C    25.2000  -16.9400
            24  C1x C    25.2000  -18.3400
            25  C1a C    19.6000  -20.9300
            26  C1a C    20.8600  -22.9600
            27  C8y C    26.4600  -14.8400
            28  C8x C    27.7200  -14.1400
            29  C8x C    27.7200  -12.7400
            30  C8y C    26.5300  -12.0400
            31  C8x C    25.2700  -12.7400
            32  C8x C    25.2700  -14.1400
            33  O1a O    27.6500  -15.5400
            34  X   Cl   26.5300  -10.6400
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   15  25 1
            28   15  26 1
            29   22  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   22  33 1
            37   30  34 1
///
ENTRY       D08145                      Drug
NAME        Loprazolam mesilate;
            Loprazolam mesylate;
            Loprazolam methanesulfonate;
            Havlane (TN)
FORMULA     C23H21ClN6O3. CH4SO3
EXACT_MASS  560.1245
MOL_WEIGHT  561.0099
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CD11
            Chemical structure group: DG00921
EFFICACY    Sedative-hypnotic
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 70111-54-5
            PubChem: 96024835
            LigandBox: D08145
            NIKKAJI: J646.822E
ATOM        38
            1   C2y C    21.4200  -18.6900
            2   C8y C    21.9800  -17.4300
            3   C8y C    23.3800  -17.0100
            4   N1y N    24.5000  -17.8500
            5   N2x N    22.1200  -19.9500
            6   C2y C    24.5000  -19.2500
            7   C1x C    23.4500  -20.1600
            8   N2x N    25.9000  -19.6000
            9   C2y C    26.6700  -18.4800
            10  C5x C    25.7600  -17.3600
            11  C8y C    20.0200  -18.6900
            12  C8x C    19.2500  -17.5700
            13  C8x C    17.8500  -17.6400
            14  C8x C    17.2200  -18.8300
            15  C8x C    17.9200  -20.0200
            16  C8y C    19.3200  -19.9500
            17  C2b C    28.0700  -18.4100
            18  N1y N    28.7700  -19.6000
            19  C1x C    28.1400  -20.7900
            20  C1x C    28.9100  -21.9800
            21  N1y N    30.3100  -21.9100
            22  C1x C    30.9400  -20.7200
            23  C1x C    30.1700  -19.5300
            24  C8x C    23.7300  -15.6800
            25  C8x C    22.7500  -14.7000
            26  C8y C    21.3500  -15.0500
            27  C8x C    21.0000  -16.3800
            28  N2b N    20.3700  -14.0700 #+
            29  O3a O    18.9700  -14.4200
            30  O3a O    20.7200  -12.7400 #-
            31  X   Cl   20.0900  -21.1400
            32  O5x O    26.1800  -16.0300
            33  C1a C    31.0800  -23.1000
            34  S4a S    35.0000  -17.5700
            35  C1a C    36.4000  -17.5700
            36  O1d O    33.6000  -17.5700
            37  O1d O    35.0000  -16.1700
            38  O1d O    35.0000  -18.9700
BOND        41
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    9  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27    3  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31    2  27 1
            32   26  28 1
            33   28  29 2
            34   28  30 1
            35   16  31 1
            36   10  32 2
            37   21  33 1
            38   34  35 1
            39   34  36 1
            40   34  37 2
            41   34  38 2
///
ENTRY       D08146                      Drug
NAME        Losartan (INN);
            Losartic (TN)
FORMULA     C22H23ClN6O
EXACT_MASS  422.1622
MOL_WEIGHT  422.9106
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C07072
            ATC code: C09CA01
            Chemical structure group: DG00348
            Product (DG00348): D00357<JP/US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 114798-26-4
            PubChem: 96024836
            ChEBI: 6541
            PDB-CCD: LSN
            LigandBox: D08146
            NIKKAJI: J276.444J
ATOM        30
            1   N4y N    28.8231  -16.7197
            2   C8y C    29.2429  -18.0488
            3   C8y C    29.9424  -15.8802
            4   C1b C    27.5639  -16.0201
            5   N5x N    30.6420  -18.0488
            6   C1b C    28.4034  -19.1681
            7   C8y C    31.0617  -16.7197
            8   C1b C    29.9424  -14.4811
            9   C8y C    26.3747  -16.7896
            10  C1b C    28.9630  -20.4273
            11  X   Cl   32.3909  -16.2999
            12  O1a O    31.1317  -13.7815
            13  C8x C    26.3747  -18.1887
            14  C8x C    25.1854  -16.0901
            15  C1b C    28.1935  -21.5466
            16  C8x C    25.1854  -18.8883
            17  C8x C    23.9962  -16.8596
            18  C1a C    28.7532  -22.8758
            19  C8y C    23.9962  -18.1887
            20  C8y C    22.7369  -18.8883
            21  C8y C    21.5477  -18.2587
            22  C8x C    22.7370  -20.2874
            23  C8y C    21.5477  -16.8596
            24  C8x C    20.3585  -18.9583
            25  C8x C    21.6177  -20.9870
            26  N4x N    20.4284  -16.0201
            27  N5x N    22.7370  -16.0201
            28  C8x C    20.3585  -20.3573
            29  N5x N    20.8482  -14.6910
            30  N5x N    22.2473  -14.6910
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2
///
ENTRY       D08147                      Drug
NAME        Loteprednol (INN)
FORMULA     C21H27ClO5
EXACT_MASS  394.1547
MOL_WEIGHT  394.8891
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: S01BA14
            Chemical structure group: DG01127
            Product (DG01127): D01689<US>
EFFICACY    Anti-inflammatory (ophthalmic), Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 129260-79-3
            PubChem: 96024837
            LigandBox: D08147
            NIKKAJI: J561.829K
ATOM        27
            1   C1z C    25.6200  -17.0800
            2   C1z C    24.5000  -17.7800
            3   C1x C    26.8100  -17.7800
            4   C7a C    25.6900  -15.7500
            5   O1a O    26.8800  -16.3800
            6   C1y C    24.5000  -19.1800
            7   C1x C    23.3100  -17.0800
            8   C1a C    24.4300  -16.3800
            9   C1x C    26.8100  -19.1800
            10  O7a O    24.5000  -14.9800
            11  O6a O    26.8800  -15.0500
            12  C1y C    23.2400  -19.8100
            13  C1y C    22.0500  -17.7100
            14  C1b C    23.3100  -15.6800
            15  C1y C    22.0500  -19.1100
            16  C1x C    23.2400  -21.1400
            17  O1a O    20.9300  -17.0800
            18  X   Cl   22.0500  -14.9800
            19  C1z C    20.8600  -19.8100
            20  C1x C    22.0500  -21.8400
            21  C2y C    20.8600  -21.1400
            22  C2x C    19.7400  -19.1100
            23  C1a C    20.8600  -18.4100
            24  C2x C    19.7400  -21.8400
            25  C2x C    18.5500  -19.8100
            26  C5x C    18.5500  -21.1400
            27  O5x O    17.3600  -21.8400
BOND        30
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Up
            5     3   9 1
            6     4  10 1
            7     4  11 2
            8     6  12 1
            9     7  13 1
            10   10  14 1
            11   12  15 1
            12   12  16 1
            13   13  17 1 #Up
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   19  21 1
            18   19  22 1
            19   19  23 1 #Up
            20   21  24 2
            21   22  25 2
            22   24  26 1
            23   26  27 2
            24    6   9 1
            25   13  15 1
            26   20  21 1
            27   25  26 1
            28    1   2 1
            29    1   3 1
            30    1   4 1 #Up
///
ENTRY       D08148                      Drug
NAME        Loxapine hydrochloride;
            Desconex (TN)
FORMULA     C18H18ClN3O. HCl
EXACT_MASS  363.0905
MOL_WEIGHT  364.269
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AH01
            Chemical structure group: DG00897
            Product (DG00897): D02340<US> D00794<US>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist, Serotonin receptor antagonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 54810-23-0
            PubChem: 96024838
            LigandBox: D08148
            NIKKAJI: J1.592.760G
ATOM        24
            1   C2y C    24.0800  -17.2200
            2   C8y C    23.2400  -16.1000
            3   C8y C    23.5900  -14.7700
            4   O2x O    24.8500  -14.2100
            5   N2x N    25.4800  -17.2200
            6   C8y C    26.0400  -14.7700
            7   C8y C    26.3900  -16.1700
            8   C8x C    22.5400  -13.7900
            9   C8x C    21.2100  -14.2100
            10  C8y C    20.8600  -15.5400
            11  C8x C    21.9100  -16.5200
            12  C8x C    27.7200  -16.5900
            13  C8x C    28.7700  -15.6800
            14  C8x C    28.4200  -14.2800
            15  C8x C    27.0900  -13.8600
            16  X   Cl   19.5300  -15.9600
            17  N1y N    23.4500  -18.4800
            18  C1x C    22.0500  -18.4800
            19  C1x C    21.3500  -19.6700
            20  N1y N    22.0500  -20.9300
            21  C1x C    23.4500  -20.9300
            22  C1x C    24.1500  -19.6700
            23  C1a C    21.3500  -22.1200
            24  X   Cl   30.1700  -19.8800
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
///
ENTRY       D08149                      Drug
NAME        Loxoprofen (INN)
FORMULA     C15H18O3
EXACT_MASS  246.1256
MOL_WEIGHT  246.3016
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M02AA31
            Chemical structure group: DG01251
            Product (DG01251): D01709<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 68767-14-6
            PubChem: 96024839
            ChEBI: 76172
            LigandBox: D08149
            NIKKAJI: J22.351D
ATOM        18
            1   C8y C    22.6800  -18.8300
            2   C8x C    23.8700  -19.5300
            3   C8x C    25.0600  -18.8300
            4   C8y C    25.0600  -17.4300
            5   C8x C    23.8700  -16.7300
            6   C8x C    22.6800  -17.4300
            7   C1c C    26.3200  -16.7300
            8   C6a C    27.5100  -17.4300
            9   C1a C    26.3200  -15.3300
            10  O6a O    28.7700  -16.7300
            11  O6a O    27.5100  -18.7600
            12  C1x C    20.2300  -17.4300
            13  C1y C    20.2300  -18.8300
            14  C1b C    21.4900  -19.5300
            15  C1x C    18.9000  -16.9400
            16  C1x C    18.0600  -18.1300
            17  C5x C    18.9000  -19.2500
            18  O5x O    18.4800  -20.5800
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     4   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 2
            12   12  13 1
            13   13  14 1
            14    1  14 1
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
            19   17  18 2
///
ENTRY       D08150                      Drug
NAME        Lufenuron (USP/INN);
            Program [veterinary] (TN)
FORMULA     C17H8Cl2F8N2O3
EXACT_MASS  509.9784
MOL_WEIGHT  511.1502
REMARK      Same as: C18434
EFFICACY    Antiparasitic (veterinary), Insecticide (veterinary), Chitin synthesis inhibitor
COMMENT     Benzoyl phenylurea derivative
            veterinary medicine
DBLINKS     CAS: 103055-07-8
            PubChem: 96024840
            ChEBI: 39384
            LigandBox: D08150
            NIKKAJI: J481.190I
ATOM        32
            1   C8x C    15.0240  -18.9338
            2   C8x C    15.0240  -20.3310
            3   C8x C    16.2340  -21.0296
            4   C8y C    17.4440  -20.3310
            5   C8y C    17.4440  -18.9338
            6   C8y C    16.2340  -18.2352
            7   C5a C    18.6791  -18.2352
            8   N1b N    19.8892  -18.9338
            9   C5a C    21.0991  -18.2352
            10  N1b N    22.3091  -18.9338
            11  C8y C    23.5192  -18.2352
            12  X   F    16.2340  -16.8382
            13  X   F    18.6727  -21.0406
            14  O5a O    18.6853  -16.8383
            15  O5a O    21.0991  -16.8380
            16  C8y C    24.7498  -18.9460
            17  C8x C    25.9600  -18.2476
            18  C8y C    25.9602  -16.8504
            19  C8y C    24.7296  -16.1396
            20  C8x C    23.5194  -16.8380
            21  O2a O    27.2020  -16.1394
            22  X   Cl   24.7298  -14.7422
            23  X   Cl   24.7494  -20.3309
            24  C1d C    28.5527  -16.9014
            25  C1c C    29.7627  -17.6000
            26  X   F    29.2544  -15.6858
            27  X   F    27.8575  -18.1057
            28  C1d C    30.9702  -16.9028
            29  X   F    32.1803  -16.2042
            30  X   F    31.6653  -18.1069
            31  X   F    30.2684  -15.6869
            32  X   F    29.7627  -19.0024
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  12 1
            13    4  13 1
            14    7  14 2
            15    9  15 2
            16   11  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   11  20 1
            22   18  21 1
            23   19  22 1
            24   16  23 1
            25   24  25 1
            26   24  26 1
            27   24  27 1
            28   25  28 1
            29   28  29 1
            30   28  30 1
            31   28  31 1
            32   25  32 1
            33   21  24 1
///
ENTRY       D08151                      Drug
NAME        Luprostiol (INN);
            Prosolvin (TN)
FORMULA     C21H29ClO6S
EXACT_MASS  444.1373
MOL_WEIGHT  444.9694
EFFICACY    Oxytocic
COMMENT     prostaglandin F2alpha [CPD:C00639] analog
DBLINKS     CAS: 67110-79-6
            PubChem: 96024841
            LigandBox: D08151
ATOM        29
            1   C1y C    14.2372  -16.0375
            2   C1y C    14.2371  -14.6338
            3   C1y C    12.9021  -14.2001
            4   C1x C    12.0771  -15.3357
            5   C1y C    12.9022  -16.4713
            6   C1b C    15.3977  -13.7908
            7   C8y C    21.5316  -17.3319
            8   C8x C    21.5316  -18.7299
            9   C8x C    22.7423  -19.4290
            10  C8x C    23.9531  -18.7299
            11  C8y C    23.9531  -17.3319
            12  C8x C    22.7423  -16.6328
            13  O2a O    20.3209  -16.6328
            14  C1b C    19.1100  -15.9338
            15  C1c C    17.8806  -16.6438
            16  C1b C    16.6771  -15.9491
            17  S2a S    15.4964  -16.6309
            18  X   Cl   25.1825  -16.6219
            19  C2b C    16.6512  -14.3488
            20  C2b C    18.0493  -14.3488
            21  C1b C    19.2600  -13.6498
            22  C1b C    20.4862  -14.3583
            23  C1b C    21.7086  -13.6534
            24  C6a C    22.9314  -14.3607
            25  O6a O    24.1563  -13.6553
            26  O6a O    22.9301  -15.7241
            27  O1a O    17.8809  -18.0308
            28  O1a O    12.4667  -17.8109
            29  O1a O    12.4690  -12.8676
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Up
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    7  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   11  18 1
            19    1  17 1 #Down
            20    6  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   15  27 1 #Down
            29    5  28 1 #Up
            30    3  29 1 #Up
///
ENTRY       D08152                      Drug
NAME        Lysozyme (DCF);
            Muramidase
REMARK      ATC code: D06BB07 J05AX02
            Chemical structure group: DG00409
            Product (DG00409): D03332<JP>
EFFICACY    Anti-inflammatory
COMMENT     See lysozyme [EC:3.2.1.17]
DBLINKS     CAS: 9001-63-2
            PubChem: 96024842
            NIKKAJI: J300.903C
///
ENTRY       D08153                      Drug
NAME        Mabuprofen (INN);
            Aldospray analgesico (TN)
FORMULA     C15H23NO2
EXACT_MASS  249.1729
MOL_WEIGHT  249.3486
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 82821-47-4
            PubChem: 96024843
            LigandBox: D08153
            NIKKAJI: J321.960G
ATOM        18
            1   C8x C    12.8800  -16.9400
            2   C8y C    12.8800  -18.3400
            3   C8x C    14.0924  -19.0400
            4   C8x C    15.3049  -18.3400
            5   C8y C    15.3049  -16.9400
            6   C8x C    14.0924  -16.2400
            7   C1c C    16.5424  -16.2400
            8   C5a C    17.7549  -16.9400
            9   N1b N    18.9673  -16.2400
            10  C1b C    20.1797  -16.9400
            11  C1b C    21.3922  -16.2400
            12  O1a O    22.6046  -16.9400
            13  C1b C    11.6676  -19.0400
            14  C1c C    10.4551  -18.3400
            15  C1a C     9.2427  -19.0400
            16  C1a C    16.5486  -14.8403
            17  O5a O    17.7549  -18.3398
            18  C1a C    10.4551  -16.9402
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    7  16 1
            17    8  17 2
            18   14  18 1
///
ENTRY       D08154                      Drug
NAME        Magnesium glucoheptonate;
            ratio-Magnesium (TN)
FORMULA     C13H24MgO15
EXACT_MASS  444.0966
MOL_WEIGHT  444.6257
EFFICACY    Replenisher (magnesium)
DBLINKS     CAS: 18312-25-9
            PubChem: 96024844
ATOM        29
            1   O1a O    13.5319  -18.2521
            2   C1b C    14.7081  -17.5730
            3   C1c C    15.8844  -18.2521
            4   C1c C    17.0606  -17.5730
            5   C1c C    18.2368  -18.2521
            6   C1c C    19.4131  -17.5730
            7   C7a C    20.5893  -18.2521
            8   O7a O    21.7655  -17.5730
            9   Z   Mg   23.4850  -18.2521
            10  O7a O    25.4082  -17.5730
            11  C7a C    26.5845  -18.2521
            12  C1c C    27.7607  -17.5730
            13  C1c C    28.9369  -18.2521
            14  C1c C    30.1132  -17.5730
            15  C1c C    31.2894  -18.2521
            16  C1c C    32.4656  -17.5730
            17  C1b C    33.6419  -18.2521
            18  O1a O    34.8181  -17.5730
            19  O6a O    20.5893  -19.6103
            20  O6a O    26.5845  -19.6102
            21  O1a O    15.8844  -19.6101
            22  O1a O    28.9369  -19.6103
            23  O1a O    31.2894  -19.6099
            24  O1a O    18.2368  -19.6102
            25  O1a O    19.4131  -16.2151
            26  O1a O    17.0606  -16.2148
            27  O1a O    27.7607  -16.2152
            28  O1a O    30.1132  -16.2148
            29  O1a O    32.4656  -16.2149
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    7  19 2
            19   11  20 2
            20    3  21 1 #Down
            21   13  22 1 #Down
            22   15  23 1 #Up
            23    5  24 1 #Up
            24    6  25 1 #Up
            25    4  26 1 #Up
            26   12  27 1 #Down
            27   14  28 1 #Down
            28   16  29 1 #Down
///
ENTRY       D08155                      Drug
NAME        Manidipine (INN);
            Manidipine 6300;
            Artedil (TN)
FORMULA     C35H38N4O6
EXACT_MASS  610.2791
MOL_WEIGHT  610.6994
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C08CA11
            Chemical structure group: DG00324
            Product (DG00324): D01553<JP>
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 120092-68-4
            PubChem: 96024845
            LigandBox: D08155
ATOM        45
            1   C8x C    18.1300  -19.6700
            2   C8x C    18.1300  -18.2700
            3   C8y C    19.3900  -17.5700
            4   C8x C    20.5800  -18.2700
            5   C8y C    20.5800  -19.6700
            6   C8x C    19.3900  -20.3700
            7   C1y C    19.3900  -16.1700
            8   C2y C    18.1300  -15.4700
            9   C2y C    18.1300  -14.0700
            10  N1x N    19.3900  -13.3700
            11  C2y C    20.5800  -14.0700
            12  C2y C    20.5800  -15.4700
            13  C7a C    21.7700  -16.1700
            14  O7a O    23.0300  -15.4700
            15  C1b C    24.2200  -16.1700
            16  C1b C    25.4100  -15.4700
            17  N1y N    26.6700  -16.1700
            18  C1x C    27.8600  -15.4700
            19  C1x C    29.0500  -16.1700
            20  N1y N    29.0500  -17.5700
            21  C1x C    27.8600  -18.2700
            22  C1x C    26.6700  -17.5700
            23  O6a O    21.7700  -17.5700
            24  C1c C    30.3100  -18.2700
            25  C8y C    31.5000  -17.5700
            26  C8y C    30.3100  -19.6700
            27  C8x C    31.5000  -20.3700
            28  C8x C    31.5000  -21.7700
            29  C8x C    30.2400  -22.4700
            30  C8x C    29.0500  -21.7700
            31  C8x C    29.0500  -20.3700
            32  C8x C    31.5000  -16.1700
            33  C8x C    32.6900  -15.4700
            34  C8x C    33.8800  -16.1700
            35  C8x C    33.8800  -17.5700
            36  C8x C    32.6900  -18.2700
            37  C1a C    21.7700  -13.3700
            38  C1a C    16.9400  -13.3700
            39  C7a C    16.9400  -16.1700
            40  O6a O    16.9400  -17.5700
            41  O7a O    15.7500  -15.4700
            42  C1a C    14.4900  -16.1700
            43  N2b N    21.7700  -20.3700 #+
            44  O3a O    23.0300  -19.6700
            45  O3a O    21.7700  -21.7700 #-
BOND        49
            1    21  22 1
            2    22  17 1
            3     7   8 1
            4    13  23 2
            5     8   9 2
            6    20  24 1
            7     9  10 1
            8    24  25 1
            9    10  11 1
            10   24  26 1
            11   11  12 2
            12   12   7 1
            13    4   5 1
            14   12  13 1
            15    5   6 2
            16   26  27 2
            17   27  28 1
            18   28  29 2
            19   29  30 1
            20   30  31 2
            21   31  26 1
            22   13  14 1
            23    6   1 1
            24   14  15 1
            25   15  16 1
            26   25  32 2
            27   32  33 1
            28   33  34 2
            29   34  35 1
            30   35  36 2
            31   36  25 1
            32    3   7 1
            33   11  37 1
            34   16  17 1
            35    9  38 1
            36    8  39 1
            37   39  40 2
            38    1   2 2
            39   39  41 1
            40    2   3 1
            41   41  42 1
            42    3   4 2
            43    5  43 1
            44   17  18 1
            45   43  44 2
            46   18  19 1
            47   43  45 1
            48   19  20 1
            49   20  21 1
///
ENTRY       D08156                      Drug
NAME        Marbofloxacin (USP/INN);
            Marbocyl (TN)
FORMULA     C17H19FN4O4
EXACT_MASS  362.139
MOL_WEIGHT  362.3556
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial (veterinary)
COMMENT     Fluoroquinolones
            veterinary medicine
INTERACTION  
DBLINKS     CAS: 115550-35-1
            PubChem: 96024846
            LigandBox: D08156
            NIKKAJI: J561.815K
ATOM        26
            1   C8y C    26.3900  -21.4900
            2   C8y C    26.3900  -20.0900
            3   C8x C    27.6500  -19.3900
            4   C8y C    28.8400  -20.0900
            5   C8y C    28.8400  -21.4900
            6   C8y C    27.6500  -22.1900
            7   C8y C    30.0300  -19.3900
            8   C8y C    31.2900  -20.0900
            9   C8x C    31.2900  -21.4900
            10  N4y N    30.0300  -22.1900
            11  N1y N    30.0300  -23.5900
            12  C1x C    28.8400  -24.2900
            13  O2x O    27.6500  -23.5900
            14  X   F    25.2000  -19.3900
            15  N1y N    25.2000  -22.1900
            16  C1a C    31.2900  -24.2900
            17  O5x O    30.0300  -17.9900
            18  C6a C    32.4800  -19.3900
            19  O6a O    33.6700  -20.0900
            20  O6a O    32.4800  -17.9900
            21  C1x C    25.2000  -23.5900
            22  C1x C    24.0100  -24.2900
            23  N1y N    22.7500  -23.5900
            24  C1x C    22.7500  -22.1900
            25  C1x C    24.0100  -21.4900
            26  C1a C    21.5600  -24.2900
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13   6 1
            16    2  14 1
            17    1  15 1
            18   11  16 1
            19    7  17 2
            20    8  18 1
            21   18  19 1
            22   18  20 2
            23   15  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   15  25 1
            29   23  26 1
///
ENTRY       D08157                      Drug
NAME        Mazaticol (INN)
FORMULA     C21H27NO3S2
EXACT_MASS  405.1432
MOL_WEIGHT  405.574
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      ATC code: N04AA10
            Chemical structure group: DG00857
            Product (DG00857): D03264<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 42024-98-6
            PubChem: 96024847
            LigandBox: D08157
            NIKKAJI: J343.943G
ATOM        27
            1   C1y C    27.4400  -19.0400
            2   N1y N    26.8800  -16.2400
            3   C1z C    28.3500  -19.6700
            4   C1x C    26.1800  -19.0400
            5   C1y C    26.8800  -17.7100
            6   C1x C    29.4700  -17.7100
            7   C1y C    25.2700  -19.6000
            8   C1x C    28.1400  -18.4100
            9   C1x C    25.6200  -18.4100
            10  O7a O    24.1500  -18.9700
            11  C7a C    23.0300  -19.6000
            12  O6a O    23.0300  -20.8600
            13  C1a C    27.6500  -20.9300
            14  C1a C    29.6100  -20.3700
            15  C1d C    21.9100  -18.9700
            16  C8y C    21.9100  -17.6400
            17  C8y C    20.7900  -19.6000
            18  O1a O    20.7900  -18.1300
            19  C8x C    22.9600  -16.9400
            20  C8x C    22.5400  -15.6800
            21  C8x C    21.2800  -15.6800
            22  S2x S    20.8600  -16.8700
            23  S2x S    19.6000  -19.0400
            24  C8x C    18.6900  -20.0200
            25  C8x C    19.3900  -21.1400
            26  C8x C    20.6500  -20.8600
            27  C1a C    26.8800  -14.7700
BOND        30
            1     3  13 1
            2     3  14 1
            3     1   2 1
            4    11  15 1
            5     1   3 1
            6    15  16 1
            7     1   4 1
            8    15  17 1
            9     2   5 1
            10   15  18 1
            11    3   6 1
            12    4   7 1
            13    5   8 1
            14    5   9 1
            15   16  19 2
            16   19  20 1
            17   20  21 2
            18   21  22 1
            19   22  16 1
            20    7  10 1
            21   10  11 1
            22   11  12 2
            23    6   8 1
            24   17  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  17 2
            29    7   9 1
            30    2  27 1
///
ENTRY       D08158                      Drug
NAME        Mazipredone (INN)
FORMULA     C26H38N2O4
EXACT_MASS  442.2832
MOL_WEIGHT  442.5909
REMARK      Chemical structure group: DG01814
EFFICACY    Anti-inflammatory (topical)
COMMENT     Adrenal cortex hormone, glucocorticoid
DBLINKS     CAS: 13085-08-0
            PubChem: 96024848
            LigandBox: D08158
            NIKKAJI: J8.082I
ATOM        32
            1   C2x C    13.9300  -18.6200
            2   C5x C    13.9300  -20.0200
            3   C2x C    15.1424  -20.7200
            4   C2y C    16.3549  -20.0200
            5   C1z C    16.3549  -18.6200
            6   C2x C    15.1424  -17.9200
            7   C1x C    17.5673  -20.7200
            8   C1x C    18.7797  -20.0200
            9   C1y C    18.7797  -18.6200
            10  C1y C    17.5673  -17.9200
            11  C1y C    19.9922  -17.9200
            12  C1z C    19.9922  -16.5200
            13  C1x C    18.7797  -15.8200
            14  C1y C    17.5673  -16.5200
            15  C1x C    22.4170  -17.9200
            16  C1x C    22.4170  -16.5200
            17  C1z C    21.2046  -15.8200
            18  O5x O    12.7176  -20.7200
            19  C1a C    16.3549  -17.2202
            20  O1a O    16.3569  -15.8212
            21  C1a C    19.9922  -15.1200
            22  C5a C    21.2046  -14.4200
            23  C1b C    22.4211  -13.7177
            24  O5a O    19.9962  -13.7223
            25  O1a O    22.4170  -15.1200
            26  N1y N    22.4211  -12.3177
            27  C1x C    23.6166  -11.6273
            28  C1x C    23.6165  -10.2273
            29  N1y N    22.4040   -9.5274
            30  C1x C    21.2085  -10.2178
            31  C1x C    21.2086  -11.6178
            32  C1a C    22.4039   -8.1200
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 1
            27   22  24 2
            28   17  25 1 #Down
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   29  32 1
///
ENTRY       D08159                      Drug
NAME        Mazipredone hydrochloride;
            Depersolon (TN)
FORMULA     C26H38N2O4. HCl
EXACT_MASS  478.2598
MOL_WEIGHT  479.0519
REMARK      Chemical structure group: DG01814
EFFICACY    Anti-inflammatory (topical)
COMMENT     Adrenal cortex hormone, glucocorticoid
DBLINKS     CAS: 60-39-9
            PubChem: 96024849
            LigandBox: D08159
            NIKKAJI: J342.690D
ATOM        33
            1   C2x C    20.0200  -22.0500
            2   C5x C    20.0200  -23.4500
            3   C2x C    21.2100  -24.1500
            4   C2y C    22.4000  -23.4500
            5   C1z C    22.4000  -22.0500
            6   C2x C    21.2100  -21.3500
            7   C1x C    23.5900  -24.1500
            8   C1x C    24.8500  -23.4500
            9   C1y C    24.8500  -22.0500
            10  C1y C    23.5900  -21.3500
            11  C1y C    26.0400  -21.3500
            12  C1z C    26.0400  -20.0200
            13  C1x C    24.8500  -19.3200
            14  C1y C    23.5900  -20.0200
            15  C1x C    28.4200  -21.3500
            16  C1x C    28.4200  -20.0200
            17  C1z C    27.2300  -19.3200
            18  O5x O    18.8300  -24.1500
            19  C1a C    22.4000  -20.7200
            20  O1a O    22.4700  -19.3200
            21  C1a C    26.0400  -18.6200
            22  C5a C    27.2300  -17.9200
            23  C1b C    28.4200  -17.2200
            24  O5a O    26.0400  -17.2900
            25  O1a O    28.4200  -18.6200
            26  N1y N    28.4200  -15.8900
            27  C1x C    29.5400  -15.1900
            28  C1x C    29.5400  -13.8600
            29  N1y N    28.3500  -13.1600
            30  C1x C    27.2300  -13.7900
            31  C1x C    27.2300  -15.1900
            32  C1a C    28.3500  -11.7600
            33  X   Cl   32.8300  -20.7200
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 1
            27   22  24 2
            28   17  25 1 #Down
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   29  32 1
///
ENTRY       D08160                      Drug
NAME        Mebeverine (INN);
            Arluy (TN)
FORMULA     C25H35NO5
EXACT_MASS  429.2515
MOL_WEIGHT  429.5491
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: A03AA04
            Chemical structure group: DG00030
EFFICACY    Antispasmodic, Smooth muscle relaxant, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 3625-06-7
            PubChem: 96024850
            LigandBox: D08160
            NIKKAJI: J8.191D
ATOM        31
            1   C8y C    17.9057  -20.0728
            2   C8y C    17.9057  -18.6741
            3   C8x C    19.0946  -17.9748
            4   C8y C    20.3534  -18.6741
            5   C8x C    20.3534  -20.0728
            6   C8x C    19.0946  -20.7722
            7   O2a O    16.7167  -20.7722
            8   C1a C    15.4579  -20.0728
            9   C1a C    15.4579  -18.6741
            10  O2a O    16.7167  -17.9748
            11  C7a C    21.5423  -17.9748
            12  O7a O    22.7313  -18.6741
            13  O6a O    21.5423  -16.5760
            14  C1b C    23.9202  -17.9748
            15  C1b C    25.1091  -18.6741
            16  C1b C    26.2980  -17.9748
            17  C1b C    27.4869  -18.6741
            18  N1c N    28.6758  -17.9748
            19  C1c C    29.9347  -18.6741
            20  C1b C    31.1236  -18.0447
            21  C1a C    29.9347  -20.1428
            22  C1b C    28.6758  -16.5760
            23  C1a C    29.9347  -15.8767
            24  C8y C    32.3125  -18.7441
            25  C8x C    32.3125  -20.1428
            26  C8x C    33.5014  -20.8421
            27  C8y C    34.6903  -20.1428
            28  C8x C    34.6903  -18.7441
            29  C8x C    33.5014  -18.0447
            30  O2a O    35.9492  -20.8421
            31  C1a C    37.1381  -20.1428
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9  10 1
            10    2  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   18  22 1
            23   22  23 1
            24   20  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   24  29 1
            31   27  30 1
            32   30  31 1
///
ENTRY       D08161                      Drug
NAME        Mebhydrolin (INN);
            Bexidal (TN)
FORMULA     C19H20N2
EXACT_MASS  276.1626
MOL_WEIGHT  276.3755
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX15
            Chemical structure group: DG01113
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 524-81-2
            PubChem: 96024851
            LigandBox: D08161
            NIKKAJI: J6.642G
ATOM        21
            1   C8x C    20.4400  -16.4500
            2   C8x C    20.4400  -17.8500
            3   C8x C    21.6300  -18.5500
            4   C8x C    21.6300  -15.7500
            5   C8y C    22.8900  -16.4500
            6   C8y C    22.8900  -17.8500
            7   N4y N    24.2200  -18.3400
            8   C8y C    24.2200  -16.0300
            9   C8y C    24.9900  -17.2200
            10  C1x C    26.3900  -17.0800
            11  C1x C    27.0200  -15.7500
            12  N1y N    26.1800  -14.6300
            13  C1x C    24.7800  -14.7700
            14  C1a C    26.7400  -13.3700
            15  C1b C    24.2200  -19.7400
            16  C8y C    25.4100  -20.4400
            17  C8x C    25.4100  -21.8400
            18  C8x C    26.6700  -22.5400
            19  C8x C    27.8600  -21.8400
            20  C8x C    27.8600  -20.4400
            21  C8x C    26.6700  -19.7400
BOND        24
            1     5   6 1
            2     6   7 1
            3     7   9 1
            4     8   5 1
            5     3   6 2
            6    12  14 1
            7     5   4 2
            8     4   1 1
            9     1   2 2
            10    2   3 1
            11    8   9 2
            12    9  10 1
            13   10  11 1
            14   11  12 1
            15   12  13 1
            16   13   8 1
            17    7  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
///
ENTRY       D08162                      Drug
NAME        Meclofenamate sodium;
            Meclomen (TN)
FORMULA     C14H10Cl2NO2. Na
EXACT_MASS  316.9986
MOL_WEIGHT  318.1305
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01911  Anti-inflammatory drug, fenamic acid derivatives
REMARK      Same as: C02996
            ATC code: M01AG04 M02AA18
            Chemical structure group: DG00758
            Product (DG00758): D00169<US>
EFFICACY    Anti-inflammatory, COX inhibitor
COMMENT     Fenamic acid derivative
            nonsteroidal anti-inflammatory drug (NSAID)
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 6385-02-0
            PubChem: 96024852
            ChEBI: 6711
            LigandBox: D08162
            NIKKAJI: J8.403D
ATOM        20
            1   C8y C    23.9400  -18.2700
            2   N1b N    22.6800  -17.5700
            3   C8y C    25.1300  -17.5700
            4   C8y C    23.9400  -19.6700
            5   C8y C    21.4900  -18.2700
            6   C8y C    26.3200  -18.2700
            7   X   Cl   25.1300  -16.1700
            8   C8x C    25.1300  -20.3700
            9   X   Cl   22.6800  -20.3700
            10  C8y C    20.3000  -17.5700
            11  C8x C    21.4900  -19.6700
            12  C8x C    26.3200  -19.6700
            13  C1a C    27.5800  -17.5700
            14  C8x C    19.0400  -18.2700
            15  C6a C    20.3000  -16.1700
            16  C8x C    20.3000  -20.3700
            17  C8x C    19.0400  -19.6700
            18  O6a O    19.0400  -15.4700
            19  O6a O    21.4900  -15.4700 #-
            20  Z   Na   29.2600  -19.5300 #+
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 2
            18   15  19 1
            19    8  12 2
            20   16  17 1
///
ENTRY       D08163                      Drug
NAME        Meclozine (BAN);
            Meclizine;
            Nevidoxine (TN)
FORMULA     C25H27ClN2
EXACT_MASS  390.1863
MOL_WEIGHT  390.9483
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07116
            ATC code: R06AE05
            Chemical structure group: DG01106
            Product (DG01106): D01317<US>
EFFICACY    Anti-emetic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 569-65-3
            PubChem: 96024853
            ChEBI: 6709
            LigandBox: D08163
            NIKKAJI: J6.532C
ATOM        28
            1   C8x C    20.5100  -21.4200
            2   C8y C    20.5100  -22.8200
            3   C8x C    21.7000  -23.5200
            4   C8x C    22.9600  -22.8200
            5   C8y C    22.9600  -21.4200
            6   C8x C    21.7000  -20.7200
            7   C8x C    25.3400  -22.8200
            8   C8y C    25.3400  -21.4200
            9   C1c C    24.1500  -20.7200
            10  C8x C    26.6000  -23.5200
            11  C8x C    27.7900  -22.8200
            12  C8x C    27.7900  -21.4200
            13  C8x C    26.6000  -20.7200
            14  N1y N    24.1500  -19.3200
            15  C1x C    25.3400  -18.6200
            16  C1x C    25.3400  -17.2200
            17  N1y N    24.1500  -16.5200
            18  C1x C    22.9600  -17.2200
            19  C1x C    22.9600  -18.6200
            20  C1b C    24.1500  -15.1200
            21  C8y C    25.3400  -14.4200
            22  C8x C    26.5300  -15.1200
            23  C8y C    27.7900  -14.4200
            24  C8x C    27.7900  -13.0200
            25  C8x C    26.6000  -12.3200
            26  C8x C    25.3400  -13.0200
            27  C1a C    28.9800  -15.1200
            28  X   Cl   19.3200  -23.5200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   23  27 1
            31    2  28 1
///
ENTRY       D08164                      Drug
NAME        Mecysteine (INN);
            Methyl cysteine
FORMULA     C4H9NO2S
EXACT_MASS  135.0354
MOL_WEIGHT  135.1848
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 2485-62-3
            PubChem: 96024854
            ChEBI: 41531
            PDB-CCD: CMT
            LigandBox: D08164
            NIKKAJI: J191.765J
ATOM        8
            1   C1a C    21.1400  -17.5700
            2   O7a O    22.3300  -18.2700
            3   C7a C    23.5900  -17.5700
            4   C1c C    24.7800  -18.2700
            5   C1b C    25.9700  -17.5700
            6   S1a S    27.2300  -18.2700
            7   O6a O    23.5900  -16.1700
            8   N1a N    24.7800  -19.6700
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 2
            7     4   8 1 #Down
///
ENTRY       D08165                      Drug
NAME        Medetomidine (INN);
            Domitor [veterinary] (TN)
FORMULA     C13H16N2
EXACT_MASS  200.1313
MOL_WEIGHT  200.2795
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01320
EFFICACY    Analgesic (veterinary), Sedative-hypnotic (veterinary), alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 86347-14-0
            PubChem: 96024855
            LigandBox: D08165
            NIKKAJI: J134.038G
ATOM        15
            1   C8y C    21.2800  -17.9200
            2   C8x C    21.2800  -19.3200
            3   C8x C    22.4700  -20.0200
            4   C8x C    23.7300  -19.3200
            5   C8y C    23.7300  -17.9200
            6   C8y C    22.4700  -17.2200
            7   C8x C    26.1100  -19.3200
            8   C8y C    26.1100  -17.9200
            9   C1c C    24.9200  -17.2200
            10  N4x N    27.4400  -19.7400
            11  C8x C    28.2800  -18.6200
            12  N5x N    27.4400  -17.5000
            13  C1a C    24.9200  -15.8200
            14  C1a C    22.4700  -15.8200
            15  C1a C    20.0900  -17.2200
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14    9  13 1
            15    6  14 1
            16    1  15 1
///
ENTRY       D08166                      Drug
NAME        Medroxyprogesterone (INN);
            Farlutal inyectable (TN)
FORMULA     C22H32O3
EXACT_MASS  344.2351
MOL_WEIGHT  344.4877
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C07119
            ATC code: G03AC06 G03DA02 L02AB02
            Chemical structure group: DG00458
            Product (DG00458): D00951<JP/US>
EFFICACY    Antineoplastic, Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 520-85-4
            PubChem: 96024856
            ChEBI: 6715
            LigandBox: D08166
            NIKKAJI: J6.606K
ATOM        25
            1   C1z C    27.6500  -15.9600
            2   C1z C    26.5300  -16.5900
            3   C1x C    28.8400  -16.6600
            4   O1a O    28.8400  -15.2600
            5   C5a C    27.7200  -14.5600
            6   C1y C    26.5300  -17.9900
            7   C1x C    25.3400  -15.9600
            8   C1a C    26.5300  -15.2600
            9   C1x C    28.8400  -17.9900
            10  C1a C    26.4600  -13.8600
            11  O5a O    28.9100  -13.8600
            12  C1y C    25.3400  -18.6900
            13  C1x C    24.1500  -16.5900
            14  C1y C    24.1500  -17.9900
            15  C1x C    25.3400  -20.0200
            16  C1z C    22.9600  -18.6200
            17  C1y C    24.1500  -20.7200
            18  C2y C    22.9600  -20.0200
            19  C1x C    21.7700  -17.9200
            20  C1a C    22.9600  -17.2900
            21  C1a C    24.1500  -22.0500
            22  C2x C    21.7700  -20.7200
            23  C1x C    20.5800  -18.6200
            24  C5x C    20.5800  -20.0200
            25  O5x O    19.3900  -20.7200
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Down
            21   18  22 2
            22   19  23 1
            23   22  24 1
            24   24  25 2
            25    6   9 1
            26   13  14 1
            27   17  18 1
            28   23  24 1
///
ENTRY       D08167                      Drug
NAME        Megestrol (INN);
            Chronopil (TN)
FORMULA     C22H30O3
EXACT_MASS  342.2195
MOL_WEIGHT  342.4718
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C07120
            ATC code: G03AC05 G03DB02 L02AB01
            Chemical structure group: DG00457
            Product (DG00457): D00952<US>
EFFICACY    Antineoplastic, Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 3562-63-8
            PubChem: 96024857
            ChEBI: 6722
            LigandBox: D08167
            NIKKAJI: J14.548C
ATOM        25
            1   C1y C    25.3400  -18.7600
            2   C1y C    26.5300  -18.0600
            3   C1y C    24.1500  -18.0600
            4   C2x C    25.3400  -20.1600
            5   C1z C    26.5300  -16.7300
            6   C1x C    28.9100  -18.1300
            7   C1z C    22.9600  -18.7600
            8   C1x C    24.1500  -16.6600
            9   C2y C    24.1500  -20.7900
            10  C1z C    27.7200  -16.0300
            11  C1x C    25.3400  -16.0300
            12  C1a C    26.6000  -15.4700
            13  C1x C    28.9100  -16.7300
            14  C2y C    22.9600  -20.0900
            15  C1x C    21.7700  -18.0600
            16  C1a C    23.0300  -17.5000
            17  C1a C    24.1500  -22.1900
            18  C5a C    27.7200  -14.6300
            19  O1a O    28.9800  -15.1900
            20  C2x C    21.7700  -20.7900
            21  C1x C    20.5800  -18.7600
            22  C1a C    26.6000  -13.9300
            23  O5a O    28.8400  -13.7200
            24  C5x C    20.5800  -20.0900
            25  O5x O    19.3900  -20.7900
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1
            17   10  18 1 #Up
            18   10  19 1 #Down
            19   14  20 2
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   24  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  24 1
///
ENTRY       D08168                      Drug
NAME        Melarsomine (INN)
FORMULA     C13H21AsN8S2
EXACT_MASS  428.0547
MOL_WEIGHT  428.411
EFFICACY    Antiparasitic (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 128470-15-5
            PubChem: 96024858
            NIKKAJI: J585.046K
ATOM        24
            1   C8y C    14.3500  -16.8000
            2   N5x N    14.3500  -18.2000
            3   C8y C    15.5624  -18.9000
            4   N5x N    16.7749  -18.2000
            5   C8y C    16.7749  -16.8000
            6   N5x N    15.5624  -16.1000
            7   N1a N    15.5624  -20.2998
            8   N1a N    13.1376  -16.1000
            9   N1b N    18.0060  -16.0890
            10  C8y C    19.2112  -16.7847
            11  C8x C    19.2116  -18.1996
            12  C8x C    20.4242  -18.8993
            13  C8y C    21.6365  -18.1989
            14  C8x C    21.6360  -16.7839
            15  C8x C    20.4234  -16.0843
            16  Z   As   22.8447  -18.8960
            17  S2a S    24.2466  -17.7172
            18  S2a S    22.8453  -20.2998
            19  C1b C    25.4362  -18.4035
            20  C1b C    26.6259  -17.7160
            21  N1a N    27.8165  -18.4029
            22  C1b C    24.0390  -20.9885
            23  C1b C    25.2245  -20.3035
            24  N1a N    26.4172  -20.9917
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 1
///
ENTRY       D08170                      Drug
NAME        Melatonin (JAN);
            Melatonina (TN);
            Melatobel (TN)
FORMULA     C13H16N2O2
EXACT_MASS  232.1212
MOL_WEIGHT  232.2783
CLASS       Neuropsychiatric agent
             DG01589  Melatonin receptor agonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Same as: C01598
            Therapeutic category: 1190
            ATC code: N05CH01
            Product: D08170<JP>
EFFICACY    Anticonvulsant, Cerebroprotective, Sedative-hypnotic, Melatonin receptor agonist
COMMENT     Hormone
            Free oxygen radical scavenger
TARGET      MTNR1 [HSA:4543 4544] [KO:K04285 K04286]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 73-31-4
            PubChem: 96024860
            ChEBI: 16796
            PDB-CCD: ML1
            LigandBox: D08170
            NIKKAJI: J5.258B
ATOM        17
            1   C8x C    18.1300  -19.6000
            2   C8y C    18.1300  -18.2000
            3   C8x C    19.3200  -17.5000
            4   C8y C    20.5100  -18.2000
            5   C8y C    20.5100  -19.6000
            6   C8x C    19.3200  -20.3000
            7   C8y C    21.8400  -17.7800
            8   C8x C    22.6800  -18.9000
            9   N4x N    21.8400  -20.0900
            10  O2a O    16.8700  -17.5000
            11  C1a C    15.6800  -18.2000
            12  C1b C    22.2600  -16.4500
            13  C1b C    23.6600  -16.1700
            14  N1b N    24.0800  -14.8400
            15  C5a C    25.4800  -14.5600
            16  C1a C    25.9000  -13.2300
            17  O5a O    26.3900  -15.6100
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
///
ENTRY       D08171                      Drug
NAME        Melitracen (INN);
            Adelax (TN)
FORMULA     C21H25N
EXACT_MASS  291.1987
MOL_WEIGHT  291.4299
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      ATC code: N06AA14
            Chemical structure group: DG00938
EFFICACY    Antidepressant
INTERACTION  
DBLINKS     CAS: 5118-29-6
            PubChem: 96024861
            LigandBox: D08171
            NIKKAJI: J9.633D
ATOM        22
            1   C1a C    22.3300  -21.4200
            2   C1a C    24.7100  -21.4200
            3   C1z C    23.5200  -20.7200
            4   C8x C    19.8800  -18.6200
            5   C8x C    19.8800  -20.0200
            6   C8x C    21.1400  -20.7200
            7   C8x C    21.1400  -17.9200
            8   C8y C    22.3300  -18.6200
            9   C8y C    22.3300  -20.0200
            10  C2y C    23.5200  -17.9200
            11  C8y C    24.7800  -18.6200
            12  C8y C    24.7800  -20.0200
            13  C8x C    25.9700  -20.7200
            14  C8x C    27.1600  -20.0200
            15  C8x C    27.1600  -18.6200
            16  C8x C    25.9700  -17.9200
            17  C2b C    23.5200  -16.5200
            18  C1b C    24.7800  -15.8200
            19  C1b C    25.9700  -16.5200
            20  N1c N    27.1600  -15.8200
            21  C1a C    28.4200  -16.5200
            22  C1a C    27.0900  -14.4200
BOND        24
            1    10   8 1
            2     3   1 1
            3     4   5 2
            4     5   6 1
            5     6   9 2
            6     8   7 2
            7     7   4 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16  11 1
            14   10  17 2
            15   17  18 1
            16    2   3 1
            17   18  19 1
            18    8   9 1
            19   19  20 1
            20    9   3 1
            21   20  21 1
            22    3  12 1
            23   20  22 1
            24   11  10 1
///
ENTRY       D08172                      Drug
NAME        Melperone hydrochloride;
            Buronil (TN)
FORMULA     C16H22FNO. HCl
EXACT_MASS  299.1452
MOL_WEIGHT  299.8113
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD03
            Chemical structure group: DG00887
EFFICACY    Neuroleptic
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1622-79-3
            PubChem: 96024862
            LigandBox: D08172
            NIKKAJI: J586.625A
ATOM        20
            1   C8x C    18.6900  -18.2700
            2   C8y C    18.6900  -19.6700
            3   C8x C    19.8800  -20.3700
            4   C8x C    21.1400  -19.6700
            5   C8y C    21.1400  -18.2700
            6   C8x C    19.8800  -17.5700
            7   C5a C    22.3300  -17.5700
            8   C1b C    23.5900  -18.2700
            9   C1b C    24.7800  -17.5700
            10  C1b C    25.9700  -18.2700
            11  N1y N    27.1600  -17.5700
            12  C1x C    28.4200  -18.2700
            13  C1x C    29.6100  -17.5700
            14  C1y C    29.6100  -16.1700
            15  C1x C    28.4200  -15.4700
            16  C1x C    27.1600  -16.1700
            17  X   F    17.5000  -20.3700
            18  O5a O    22.3300  -16.1700
            19  C1a C    30.8700  -15.4700
            20  X   Cl   29.9600  -20.7200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    2  17 1
            19    7  18 2
            20   14  19 1
///
ENTRY       D08173                      Drug
NAME        Melphalan hydrochloride;
            Alkeran (TN);
            Evomela (TN)
FORMULA     C13H18Cl2N2O2. HCl
EXACT_MASS  340.0512
MOL_WEIGHT  341.6612
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      ATC code: L01AA03
            Chemical structure group: DG00676
            Product (DG00676): D00369<JP/US> D08173<US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Nitrogen mustard analogs
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 3223-07-2
            PubChem: 96024863
            LigandBox: D08173
            NIKKAJI: J244.776B
ATOM        20
            1   C8y C    25.9700  -17.5700
            2   N1c N    27.1600  -18.2700
            3   C8x C    24.7100  -18.2700
            4   C8x C    25.9700  -16.1700
            5   C1b C    27.1600  -19.6700
            6   C1b C    28.3500  -17.5700
            7   C8x C    23.5200  -17.5700
            8   C8x C    24.7100  -15.4700
            9   C8y C    23.5200  -16.1700
            10  C1b C    22.3300  -15.4700
            11  C1c C    21.0700  -16.1700
            12  C6a C    19.8800  -15.4700
            13  N1a N    21.0700  -17.5700
            14  O6a O    18.6900  -16.1700
            15  O6a O    19.8800  -14.0700
            16  C1b C    28.3500  -16.1700
            17  X   Cl   29.6100  -15.4700
            18  C1b C    25.9000  -20.3700
            19  X   Cl   25.9000  -21.7700
            20  X   Cl   31.2900  -19.3900
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    8   9 1
            16    6  16 1
            17   16  17 1
            18    5  18 1
            19   18  19 1
///
ENTRY       D08174                      Drug
NAME        Memantine (INN);
            Exiba (TN)
FORMULA     C12H21N
EXACT_MASS  179.1674
MOL_WEIGHT  179.3018
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01968  Antidementia agent
            Transporter substrate
             DG02854  SLC22A2 substrate
REMARK      Same as: C13736
            ATC code: N06DX01
            Chemical structure group: DG00986
            Product (DG00986): D04905<JP/US>
            Product (mixture): D11387<US>
EFFICACY    Dementia therapeutic agent, NMDA receptor antagonist
COMMENT     adamantane derivative
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Transporter: SLC22A2 [HSA:6582]
INTERACTION  
DBLINKS     CAS: 19982-08-2
            PubChem: 96024864
            ChEBI: 64312
            PDB-CCD: 377
            LigandBox: D08174
            NIKKAJI: J13.646H
ATOM        13
            1   C1x C    22.9600  -17.6400
            2   C1z C    22.9600  -18.9700
            3   C1x C    24.1500  -19.6700
            4   C1z C    25.3400  -18.9700
            5   C1x C    25.3400  -17.6400
            6   C1z C    24.1500  -16.9400
            7   C1x C    22.0500  -19.9500
            8   C1y C    23.3800  -19.9500
            9   C1x C    24.7100  -20.3000
            10  C1a C    26.6700  -19.3200
            11  C1a C    21.7000  -19.3200
            12  N1a N    24.1500  -15.6100
            13  C1x C    23.3800  -18.3400
BOND        15
            1     2   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     9   4 1
            7     3   4 1
            8     4  10 1
            9     4   5 1
            10    2  11 1
            11    5   6 1
            12    6  12 1
            13    6   1 1
            14    8  13 1
            15    6  13 1
///
ENTRY       D08175                      Drug
NAME        Menadiol (BAN)
FORMULA     C11H10O2
EXACT_MASS  174.0681
MOL_WEIGHT  174.1959
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
REMARK      Same as: C07126
            Chemical structure group: DG01602
EFFICACY    Supplement (vitamin K)
INTERACTION  
DBLINKS     CAS: 481-85-6
            PubChem: 96024865
            ChEBI: 6746
            PDB-CCD: 17Z
            LigandBox: D08175
            NIKKAJI: J30.357G
ATOM        13
            1   C8y C    23.5200  -17.1500
            2   C8y C    23.5200  -18.5500
            3   C8y C    24.7800  -16.5200
            4   C8x C    22.3300  -16.5200
            5   C8y C    24.7800  -19.3200
            6   C8x C    22.3300  -19.3200
            7   C8y C    25.9700  -17.2200
            8   O1a O    24.7800  -15.1200
            9   C8x C    21.1400  -17.1500
            10  C8x C    25.9700  -18.6200
            11  O1a O    24.7800  -20.7200
            12  C8x C    21.1400  -18.5500
            13  C1a C    27.1600  -16.5200
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
///
ENTRY       D08176                      Drug
NAME        Menadiol sodium sulfate (INN);
            Menadiol disodium disulfate;
            Menadiol Diphosphate (TN)
FORMULA     C11H8O8S2. 2Na
EXACT_MASS  377.9456
MOL_WEIGHT  378.286
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
REMARK      Chemical structure group: DG01602
EFFICACY    Antihypoprothrombinemia, Hemostatic, Supplement (vitamin K1)
INTERACTION  
DBLINKS     CAS: 1612-30-2
            PubChem: 96024866
            LigandBox: D08176
ATOM        23
            1   C8y C    23.5200  -17.2200
            2   C8y C    23.5200  -18.6200
            3   C8y C    24.7800  -16.5900
            4   C8x C    22.3300  -16.5900
            5   C8y C    24.7800  -19.3900
            6   C8x C    22.3300  -19.3900
            7   C8y C    25.9700  -17.2900
            8   O2a O    24.7800  -15.1200
            9   C8x C    21.1400  -17.2200
            10  C8x C    25.9700  -18.6900
            11  O2a O    24.7800  -20.7900
            12  C8x C    21.1400  -18.6200
            13  C1a C    27.1600  -16.5900
            14  S4a S    25.9924  -14.4200
            15  O1d O    25.2924  -13.2076
            16  O1d O    26.6924  -15.6324
            17  O1d O    27.2049  -13.7200 #-
            18  S4a S    25.9924  -21.4900
            19  O1d O    27.2049  -22.1900 #-
            20  O1d O    26.6866  -20.2873
            21  O1d O    25.2870  -22.7121
            22  Z   Na   29.8900  -14.1400 #+
            23  Z   Na   30.0300  -20.1600 #+
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
            15    8  14 1
            16   14  15 2
            17   14  16 2
            18   14  17 1
            19   11  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
///
ENTRY       D08177                      Drug
NAME        Menadione sodium bisulfite (INN);
            Menadione sodium sulfonate;
            K-50 (TN)
FORMULA     C11H9O5S. Na
EXACT_MASS  276.0068
MOL_WEIGHT  276.2409
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG01603  Vitamin K
REMARK      Same as: C18378
            ATC code: B02BA02
            Chemical structure group: DG00166
EFFICACY    Hemostatic, Supplement (vitamin K)
INTERACTION  
DBLINKS     CAS: 130-37-0
            PubChem: 96024867
            ChEBI: 63928
            LigandBox: D08177
            NIKKAJI: J5.433J
ATOM        18
            1   C8y C    23.5900  -17.2900
            2   C8y C    23.5900  -18.6900
            3   C5x C    24.7800  -16.5200
            4   C8x C    22.4000  -16.5900
            5   C5x C    24.7800  -19.3900
            6   C8x C    22.4000  -19.3900
            7   C1z C    26.0400  -17.2200
            8   O5x O    24.7800  -15.1900
            9   C8x C    21.1400  -17.2900
            10  C1x C    26.0400  -18.6900
            11  O5x O    24.7800  -20.7200
            12  C8x C    21.1400  -18.6900
            13  C1a C    27.2300  -16.5200
            14  S4a S    27.7299  -18.3499
            15  O1d O    27.0299  -19.5624
            16  O1d O    28.9424  -19.0499 #-
            17  O1d O    28.4299  -17.1375
            18  Z   Na   31.8500  -19.1800 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 1
            14    9  12 1
            15    7  14 1
            16   14  15 2
            17   14  16 1
            18   14  17 2
///
ENTRY       D08178                      Drug
NAME        Menbutone (INN);
            Genabiline [veterinary] (TN)
FORMULA     C15H14O4
EXACT_MASS  258.0892
MOL_WEIGHT  258.2693
EFFICACY    Choleretic
COMMENT     veterinary medicine
DBLINKS     CAS: 3562-99-0
            PubChem: 96024868
            LigandBox: D08178
            NIKKAJI: J8.141H
ATOM        19
            1   C8x C    13.4400  -17.8500
            2   C8x C    13.4400  -19.2500
            3   C8x C    14.6524  -19.9500
            4   C8y C    15.8649  -19.2500
            5   C8y C    15.8649  -17.8500
            6   C8x C    14.6524  -17.1500
            7   C8y C    17.0773  -19.9500
            8   C8x C    18.2897  -19.2500
            9   C8x C    18.2897  -17.8500
            10  C8y C    17.0773  -17.1500
            11  C5a C    17.0773  -15.7500
            12  O2a O    17.0773  -21.3500
            13  C1b C    18.2918  -15.0488
            14  O5a O    15.8669  -15.0512
            15  C1b C    19.4883  -15.7398
            16  C6a C    20.6751  -15.0546
            17  O6a O    21.8666  -15.7428
            18  O6a O    20.6753  -13.6502
            19  C1a C    18.2918  -22.0512
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14   11  13 1
            15   11  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   12  19 1
///
ENTRY       D08179                      Drug
NAME        Mepacrine (INN);
            Quinacrin
FORMULA     C23H30ClN3O
EXACT_MASS  399.2077
MOL_WEIGHT  399.9568
REMARK      Same as: C07339
            ATC code: P01AX05
            Chemical structure group: DG01012
EFFICACY    Antimalarial, Antiprotozoal
COMMENT     Acridine derivative
DBLINKS     CAS: 83-89-6
            PubChem: 96024869
            ChEBI: 8711
            LigandBox: D08179
            NIKKAJI: J3.877F
ATOM        28
            1   C8x C    18.7600  -19.3200
            2   C8y C    18.7600  -20.7900
            3   C8x C    19.9500  -21.4900
            4   C8y C    21.1400  -20.7900
            5   C8y C    21.1400  -19.3200
            6   C8x C    19.9500  -18.6200
            7   N5x N    22.4000  -21.4900
            8   C8y C    23.5900  -20.7900
            9   C8y C    23.5900  -19.3200
            10  C8y C    22.4000  -18.6200
            11  C8x C    24.7800  -21.4900
            12  C8x C    26.0400  -20.7900
            13  C8y C    26.0400  -19.3200
            14  C8x C    24.7800  -18.6200
            15  X   Cl   17.5000  -21.4900
            16  O2a O    27.2300  -18.6200
            17  C1a C    28.4900  -19.3200
            18  N1b N    22.4000  -17.2200
            19  C1c C    23.5900  -16.5200
            20  C1b C    24.7800  -17.2200
            21  C1a C    23.5900  -15.1200
            22  C1b C    25.9700  -16.5200
            23  C1b C    27.1600  -17.2200
            24  N1c N    28.3500  -16.5200
            25  C1b C    29.6100  -17.2200
            26  C1b C    28.3500  -15.1200
            27  C1a C    29.6100  -14.4200
            28  C1a C    30.8000  -16.5200
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    2  15 1
            18   13  16 1
            19   16  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   26  27 1
            30   25  28 1
///
ENTRY       D08180                      Drug
NAME        Mephentermine (INN)
FORMULA     C11H17N
EXACT_MASS  163.1361
MOL_WEIGHT  163.2594
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
REMARK      Same as: C07889
            ATC code: C01CA11
            Chemical structure group: DG00220
EFFICACY    Antihypotensive, Vasoconstrictor
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 100-92-5
            PubChem: 96024870
            ChEBI: 6755
            LigandBox: D08180
            NIKKAJI: J4.989A
ATOM        12
            1   C8y C    17.4262  -15.4666
            2   C1b C    18.6859  -14.7668
            3   C8x C    17.4262  -16.8663
            4   C8x C    16.2364  -14.7668
            5   C1d C    19.8756  -15.4666
            6   C8x C    16.2364  -17.5661
            7   C8x C    15.0467  -15.4666
            8   N1b N    21.0654  -14.7668
            9   C8x C    15.0467  -16.8663
            10  C1a C    22.2551  -15.4666
            11  C1a C    19.8756  -14.0666
            12  C1a C    19.8756  -16.8666
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    7   9 1
            11    5  11 1
            12    5  12 1
///
ENTRY       D08181                      Drug
NAME        Mepivacaine (INN);
            Carboplyin Dental (TN)
FORMULA     C15H22N2O
EXACT_MASS  246.1732
MOL_WEIGHT  246.348
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Same as: C07528
            ATC code: N01BB03
            Chemical structure group: DG00802
            Product (DG00802): D00738<JP/US>
EFFICACY    Anesthetic (topical)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 96-88-8
            PubChem: 96024871
            ChEBI: 6759
            LigandBox: D08181
            NIKKAJI: J4.726K
ATOM        18
            1   C8y C    22.3300  -17.6400
            2   N1b N    23.5200  -18.3400
            3   C8y C    21.0700  -18.3400
            4   C8y C    22.3300  -16.1700
            5   C5a C    24.7800  -17.5700
            6   C8x C    19.8800  -17.6400
            7   C1a C    21.0700  -19.7400
            8   C8x C    21.0700  -15.4700
            9   C1a C    23.5200  -15.4700
            10  C1y C    25.9700  -18.3400
            11  O5a O    24.7800  -16.5200
            12  C8x C    19.8800  -16.1700
            13  N1y N    25.9700  -19.7400
            14  C1x C    27.2300  -17.6400
            15  C1x C    27.2300  -20.4400
            16  C1a C    24.7800  -20.4400
            17  C1x C    28.4200  -18.3400
            18  C1x C    28.4200  -19.7400
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18    8  12 1
            19   17  18 1
///
ENTRY       D08182                      Drug
NAME        Meptazinol (INN)
FORMULA     C15H23NO
EXACT_MASS  233.178
MOL_WEIGHT  233.3492
CLASS       Analgesic
             DG01984  Opioid analgesics
             DG01587  Opioid receptor agonist/antagonist
REMARK      ATC code: N02AX05
            Chemical structure group: DG00825
EFFICACY    Analgesic, Opoioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 54340-58-8
            PubChem: 96024872
            LigandBox: D08182
            NIKKAJI: J12.372B
ATOM        17
            1   C1x C    20.4400  -17.7100
            2   N1y N    21.6300  -17.0800
            3   C1x C    22.8900  -17.7100
            4   C1z C    23.2400  -19.0400
            5   C1x C    20.1600  -19.1100
            6   C1x C    22.4000  -20.1600
            7   C1x C    21.0000  -20.1600
            8   C1a C    21.6300  -15.6800
            9   C1b C    23.9400  -20.2300
            10  C8y C    24.5000  -18.3400
            11  C8x C    25.6900  -19.0400
            12  C8y C    26.9500  -18.3400
            13  C8x C    26.9500  -16.9400
            14  C8x C    25.6900  -16.2400
            15  C8x C    24.5000  -16.9400
            16  O1a O    28.1400  -19.0400
            17  C1a C    25.3400  -20.2300
BOND        18
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18    9  17 1
///
ENTRY       D08183                      Drug
NAME        Mepyramine (INN)
FORMULA     C17H23N3O
EXACT_MASS  285.1841
MOL_WEIGHT  285.384
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C11798
            ATC code: D04AA02 R06AC01
            Chemical structure group: DG00382
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 91-84-9
            PubChem: 96024873
            ChEBI: 6762
            LigandBox: D08183
            NIKKAJI: J4.645K
ATOM        21
            1   C8x C    20.5100  -16.8700
            2   C8y C    20.5100  -18.2700
            3   C8x C    21.7700  -18.9700
            4   C8x C    22.9600  -18.2700
            5   C8y C    22.9600  -16.8700
            6   C8x C    21.7700  -16.1700
            7   O2a O    19.3200  -18.9700
            8   C1a C    18.1300  -18.2700
            9   C1b C    24.2200  -16.1700
            10  N1c N    25.4100  -16.8700
            11  C1b C    26.6000  -16.1700
            12  C1b C    27.7900  -16.8700
            13  C8y C    25.4100  -18.2700
            14  N5x N    24.1500  -19.0400
            15  C8x C    24.1500  -20.4400
            16  C8x C    25.4100  -21.1400
            17  C8x C    26.6000  -20.3700
            18  C8x C    26.6000  -18.9700
            19  N1c N    28.9800  -16.1700
            20  C1a C    30.1700  -16.8700
            21  C1a C    28.9800  -14.7700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D08184                      Drug
NAME        Mepyramine theophyllineacetate;
            Mepifiline;
            Fluidasa (TN)
FORMULA     C17H23N3O. C9H10N4O4
EXACT_MASS  523.2543
MOL_WEIGHT  523.5841
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA02 R03DA12 R06AC01
            Chemical structure group: DG00382
EFFICACY    Antiallergic
COMMENT     Phenbenzamine derivative
INTERACTION  
DBLINKS     CAS: 57383-74-1
            PubChem: 96024874
            LigandBox: D08184
            NIKKAJI: J350.078K
ATOM        38
            1   C8x C    15.0500  -16.8700
            2   C8y C    15.0500  -18.2700
            3   C8x C    16.3100  -18.9700
            4   C8x C    17.5000  -18.2700
            5   C8y C    17.5000  -16.8700
            6   C8x C    16.3100  -16.2400
            7   O2a O    13.8600  -18.9700
            8   C1a C    12.6700  -18.2700
            9   C1b C    18.8300  -16.2400
            10  N1c N    20.0200  -16.8700
            11  C1b C    21.2100  -16.2400
            12  C1b C    22.4000  -16.8700
            13  C8y C    20.0200  -18.2700
            14  N5x N    18.7600  -19.0400
            15  C8x C    18.7600  -20.4400
            16  C8x C    20.0200  -21.1400
            17  C8x C    21.2100  -20.3700
            18  C8x C    21.2100  -18.9700
            19  N1c N    23.5900  -16.2400
            20  C1a C    24.7800  -16.8700
            21  C1a C    23.5900  -14.7700
            22  C8y C    34.5100  -19.5300
            23  N4y N    34.5100  -18.1300
            24  C8y C    33.3200  -17.4300
            25  C8y C    32.0600  -18.1300
            26  C8y C    32.0600  -19.5300
            27  N4y N    33.3200  -20.2300
            28  N4y N    30.7300  -17.7100
            29  C8x C    29.9600  -18.8300
            30  N5x N    30.7300  -19.9500
            31  O5x O    35.7000  -20.2300
            32  O5x O    33.3200  -16.0300
            33  C1a C    35.7000  -17.4300
            34  C1a C    33.3200  -21.6300
            35  C1b C    30.7300  -16.3100
            36  C6a C    29.5400  -15.6100
            37  O6a O    28.3500  -16.3100
            38  O6a O    29.5400  -14.2100
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   22  27 1
            29   25  28 1
            30   28  29 1
            31   29  30 2
            32   26  30 1
            33   22  31 2
            34   24  32 2
            35   23  33 1
            36   27  34 1
            37   28  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 2
///
ENTRY       D08185                      Drug
NAME        Meropenem (INN);
            Merrem I.V. (TN);
            Meronem (TN)
FORMULA     C17H25N3O5S
EXACT_MASS  383.1515
MOL_WEIGHT  383.4625
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      ATC code: J01DH02
            Chemical structure group: DG00591
            Product (DG00591): D02222<JP/US>
            Product (mixture): D11015<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 96036-03-2
            PubChem: 96024875
            PDB-CCD: MEM
            LigandBox: D08185
            NIKKAJI: J327.339C
ATOM        26
            1   C1y C    25.8300  -18.6900
            2   C1y C    19.5300  -16.8000
            3   C5x C    19.5300  -18.1300
            4   N1y N    20.7900  -18.1300
            5   C1y C    20.7900  -16.8000
            6   C2y C    22.1200  -18.5500
            7   C2y C    22.8900  -17.5000
            8   C1y C    22.1200  -16.3800
            9   C6a C    22.5400  -19.8800
            10  O6a O    23.8700  -19.8800
            11  O6a O    21.7700  -20.9300
            12  S2a S    25.2000  -17.5000
            13  C1a C    22.5400  -15.1200
            14  C1c C    18.3400  -16.1000
            15  C1a C    17.0800  -16.8000
            16  O5x O    18.3400  -18.8300
            17  O1a O    18.3400  -14.7000
            18  C1x C    25.4800  -20.0200
            19  N1x N    26.6000  -20.7900
            20  C1y C    27.7200  -19.9500
            21  C1x C    27.2300  -18.6900
            22  C5a C    29.1200  -19.9500
            23  O5a O    29.8200  -21.2100
            24  C1a C    31.2200  -18.7600
            25  N1c N    29.8200  -18.7600
            26  C1a C    29.1200  -17.5700
BOND        28
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 2
            7     7   8 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 2
            12    7  12 1
            13    8  13 1 #Up
            14    2  14 1
            15   14  15 1
            16    3  16 2
            17   14  17 1 #Up
            18    1  12 1 #Up
            19    1  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   20  22 1 #Up
            25   22  23 2
            26   24  25 1
            27   22  25 1
            28   25  26 1
///
ENTRY       D08186            Mixture   Drug
NAME        Metadoxine;
            Metadoxil (TN)
FORMULA     C8H11NO3. C5H7NO3
EXACT_MASS  298.1165
MOL_WEIGHT  298.2918
COMPONENT   5-Oxoproline [CPD:C01879], Pyridoxine [DR:D08454]
REMARK      ATC code: A05BA09
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 74536-44-0
            PubChem: 96024876
            LigandBox: D08186
ATOM        21
            1   C8y C    22.4700  -19.1100
            2   C8y C    23.7300  -18.4100
            3   C8y C    21.2800  -18.4100
            4   C1b C    22.4700  -20.5100
            5   C8x C    23.7300  -16.9400
            6   C1b C    24.9200  -19.1100
            7   C8y C    21.2800  -16.9400
            8   O1a O    20.0900  -19.1100
            9   O1a O    23.6600  -21.2100
            10  N5x N    22.4700  -16.2400
            11  O1a O    26.1100  -18.4100
            12  C1a C    20.0900  -16.2400
            13  C5x C    12.1100  -18.1300
            14  C1x C    12.5300  -19.4600
            15  C1x C    13.9300  -19.4600
            16  C1y C    14.3500  -18.1300
            17  N1x N    13.2300  -17.3600
            18  O5x O    10.7800  -17.7100
            19  C6a C    15.5400  -17.4300
            20  O6a O    16.8000  -18.1300
            21  O6a O    15.5400  -16.0300
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   13  17 1
            18   13  18 2
            19   16  19 1 #Down
            20   19  20 1
            21   19  21 2
///
ENTRY       D08187                      Drug
NAME        Metamfetamine (INN);
            Methamphetamine
FORMULA     C10H15N
EXACT_MASS  149.1204
MOL_WEIGHT  149.2328
CLASS       Neuropsychiatric agent
             DG01971  Agents for narcolepsy
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07164
            ATC code: N06BA03
            Chemical structure group: DG00968
            Product (DG00968): D02242<JP/US>
EFFICACY    Psychostimulant, Stimulant (central)
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC18A1 (VMAT1) [HSA:6570] [KO:K08155]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 537-46-2
            PubChem: 96024877
            ChEBI: 6809
            PDB-CCD: B40
            LigandBox: D08187
            NIKKAJI: J6.362B
ATOM        11
            1   C8y C    17.4300  -15.4700
            2   C1b C    18.6200  -14.7700
            3   C8x C    16.1700  -14.7700
            4   C8x C    17.4300  -16.8700
            5   C1c C    19.8100  -15.4700
            6   C8x C    14.9800  -15.4700
            7   C8x C    16.1700  -17.5700
            8   N1b N    21.0000  -14.7700
            9   C1a C    19.8100  -16.8700
            10  C8x C    14.9800  -16.8700
            11  C1a C    22.2600  -15.4700
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 2
            10    8  11 1
            11    7  10 1
///
ENTRY       D08188                      Drug
NAME        Metamizole;
            Methamizole;
            Dolemicin (TN)
FORMULA     C13H17N3O4S
EXACT_MASS  311.094
MOL_WEIGHT  311.3568
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 50567-35-6
            PubChem: 96024878
            ChEBI: 62088
            LigandBox: D08188
ATOM        21
            1   C8x C    18.8300  -18.8300
            2   C8x C    18.8300  -20.2300
            3   C8x C    20.0200  -20.8600
            4   C8x C    21.2800  -20.2300
            5   C8y C    21.2800  -18.8300
            6   C8x C    20.0200  -18.1300
            7   N4y N    22.4700  -18.1300
            8   N4y N    22.4700  -16.7300
            9   C1a C    21.2800  -16.0300
            10  C8y C    23.8000  -18.5500
            11  C8y C    24.6400  -17.4300
            12  C8y C    23.8000  -16.3100
            13  N1c N    26.0400  -17.4300
            14  O5x O    24.2200  -19.8800
            15  C1a C    24.2200  -14.9800
            16  C1a C    26.6700  -16.0300
            17  C1b C    26.7400  -18.6200
            18  S4a S    28.0700  -18.6200
            19  O1d O    29.4700  -18.6200
            20  O1d O    28.0700  -17.2200
            21  O1d O    28.0700  -20.0200
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14   11  13 1
            15   10  14 2
            16   12  15 1
            17   13  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
///
ENTRY       D08189                      Drug
NAME        Metamizole magnesium salt;
            Dipyrone magunesium salt;
            Magnopyrol (TN)
FORMULA     (C13H16N3O4S)2. Mg
EXACT_MASS  644.1573
MOL_WEIGHT  645.0027
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 6150-97-6
            PubChem: 96024879
            LigandBox: D08189
ATOM        43
            1   C8x C    16.3100  -10.7100
            2   C8x C    16.3100  -12.1100
            3   C8x C    17.5000  -12.7400
            4   C8x C    18.7600  -12.1100
            5   C8y C    18.7600  -10.7100
            6   C8x C    17.5000  -10.0100
            7   N4y N    19.9500  -10.0100
            8   N4y N    19.9500   -8.6100
            9   C1a C    18.7600   -7.9100
            10  C8y C    21.2800  -10.4300
            11  C8y C    22.1200   -9.3100
            12  C8y C    21.2800   -8.1900
            13  N1c N    23.5200   -9.3100
            14  O5x O    21.7000  -11.7600
            15  C1a C    21.7000   -6.8600
            16  C1a C    24.1500   -7.9100
            17  C1b C    24.2200  -10.5000
            18  S4a S    25.5500  -10.5000
            19  O1d O    27.0200  -10.5000 #-
            20  O1d O    25.5500   -9.1000
            21  O1d O    25.5500  -11.9000
            22  Z   Mg   31.2200   -9.5900 #2+
            23  C8x C    16.3100  -10.7100
            24  C8x C    16.3100  -12.1100
            25  C8x C    17.5000  -12.7400
            26  C8x C    18.7600  -12.1100
            27  C8y C    18.7600  -10.7100
            28  C8x C    17.5000  -10.0100
            29  N4y N    19.9500  -10.0100
            30  N4y N    19.9500   -8.6100
            31  C1a C    18.7600   -7.9100
            32  C8y C    21.2800   -8.1900
            33  C8y C    22.1200   -9.3100
            34  C8y C    21.2800  -10.4300
            35  O5x O    21.7000  -11.7600
            36  N1c N    23.5200   -9.3100
            37  C1a C    24.1500   -7.9100
            38  C1b C    24.2200  -10.5000
            39  S4a S    25.5500  -10.5000
            40  O1d O    27.0200  -10.5000 #-
            41  O1d O    25.5500   -9.1000
            42  O1d O    25.5500  -11.9000
            43  C1a C    21.7000   -6.8600
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14   11  13 1
            15   10  14 2
            16   12  15 1
            17   13  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   29  34 1
            33   34  33 1
            34   33  32 2
            35   30  32 1
            36   33  36 1
            37   34  35 2
            38   32  43 1
            39   36  37 1
            40   36  38 1
            41   38  39 1
            42   39  40 1
            43   39  41 2
            44   39  42 2
BRACKET     1    14.9800  -13.7900   14.9800   -5.6000
            1    27.9300   -5.6700   27.9300  -13.8600
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  12  11  10  14  13  16  17
            1   18  19  20  21  15
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39  40  41  42  43
///
ENTRY       D08190                      Drug
NAME        Dipyrone (BAN);
            Metamizole sodium;
            Vetalgin (TN)
FORMULA     C13H16N3O4S. Na
EXACT_MASS  333.0759
MOL_WEIGHT  333.3386
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
REMARK      ATC code: N02BB02
            Chemical structure group: DG00827
            Product (DG00827): D01762<JP>
EFFICACY    Analgesic, Antipyretic
COMMENT     Pyrazolone derivative
INTERACTION  
DBLINKS     CAS: 68-89-3
            PubChem: 96024880
            ChEBI: 59033
            LigandBox: D08190
            NIKKAJI: J3.529G
ATOM        22
            1   C8x C    17.1997  -23.7097
            2   C8x C    17.1997  -25.1082
            3   C8x C    18.3884  -25.7375
            4   C8x C    19.6471  -25.1082
            5   C8y C    19.6471  -23.7097
            6   C8x C    18.3884  -23.0105
            7   N4y N    20.8358  -23.0105
            8   N4y N    20.8358  -21.6120
            9   C1a C    19.6471  -20.9127
            10  C8y C    22.1643  -23.4300
            11  C8y C    23.0034  -22.3112
            12  C8y C    22.1643  -21.1924
            13  N1c N    24.4019  -22.3112
            14  O5x O    22.5839  -24.7586
            15  C1a C    22.5839  -19.8639
            16  C1a C    25.0313  -20.9127
            17  C1b C    25.1012  -23.4999
            18  S4a S    26.4297  -23.4999
            19  O1d O    27.8982  -23.4999 #-
            20  O1d O    26.4297  -22.1014
            21  O1d O    26.4297  -24.8984
            22  Z   Na   29.9260  -23.5699 #+
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14   11  13 1
            15   10  14 2
            16   12  15 1
            17   13  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
///
ENTRY       D08191                      Drug
NAME        Metampicillin sodium;
            Serfabiotic (TN)
FORMULA     C17H18N3O4S. Na
EXACT_MASS  383.0916
MOL_WEIGHT  383.3973
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA14
            Chemical structure group: DG00528
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 96024881
            ChEBI: 52063
            LigandBox: D08191
ATOM        26
            1   C8x C    18.1300  -17.2900
            2   C8x C    18.1300  -18.6900
            3   C8x C    19.3200  -19.3900
            4   C8x C    20.5800  -18.6900
            5   C8y C    20.5800  -17.2900
            6   C8x C    19.3200  -16.5900
            7   C1c C    21.7700  -16.5900
            8   C5a C    22.9600  -17.2900
            9   N1b N    24.2200  -16.5900
            10  C1y C    25.4100  -17.2900
            11  C5x C    25.4800  -18.6900
            12  N1y N    26.8100  -18.6900
            13  C1y C    26.7400  -17.2900
            14  C1y C    28.0700  -19.1100
            15  C1z C    28.9100  -18.0600
            16  S2x S    28.1400  -16.8700
            17  C1a C    30.1700  -17.3600
            18  C1a C    29.8900  -19.1100
            19  C6a C    28.4900  -20.5100
            20  O6a O    29.8900  -20.7900 #-
            21  O6a O    27.7900  -21.7000
            22  O5x O    24.3600  -19.6700
            23  O5a O    22.9600  -18.6900
            24  N2b N    21.7700  -15.1900
            25  C2a C    22.7500  -14.1400
            26  Z   Na   33.1800  -21.9800 #+
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10   10   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   13  16 1
            19   15  17 1
            20   15  18 1
            21   14  19 1 #Down
            22   19  20 1
            23   19  21 2
            24   11  22 2
            25    8  23 2
            26    7  24 1 #Up
            27   24  25 2
///
ENTRY       D08192                      Drug
NAME        Metaraminol (INN)
FORMULA     C9H13NO2
EXACT_MASS  167.0946
MOL_WEIGHT  167.205
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
REMARK      Same as: C07146
            ATC code: C01CA09
            Chemical structure group: DG00218
EFFICACY    Antihypotensive, alpha-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 54-49-9
            PubChem: 96024882
            ChEBI: 6794
            LigandBox: D08192
            NIKKAJI: J4.155F
ATOM        12
            1   C8y C     8.1200  -18.6900
            2   C8x C     8.1200  -20.0900
            3   C8x C     9.3324  -20.7900
            4   C8x C    10.5449  -20.0900
            5   C8y C    10.5449  -18.6900
            6   C8x C     9.3324  -17.9900
            7   O1a O     6.9076  -17.9900
            8   C1c C    11.7760  -17.9790
            9   C1c C    12.9812  -18.6747
            10  O1a O    11.7757  -16.5901
            11  N1a N    14.1635  -17.9919
            12  C1a C    12.9816  -20.0896
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1 #Up
            11    9  11 1 #Up
            12    9  12 1
///
ENTRY       D08193                      Drug
NAME        Metenolone (INN)
FORMULA     C20H30O2
EXACT_MASS  302.2246
MOL_WEIGHT  302.451
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AA04
            Chemical structure group: DG00140
            Product (DG00140): D01375<JP>
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 153-00-4
            PubChem: 96024883
            LigandBox: D08193
            NIKKAJI: J11.393J
ATOM        22
            1   C2x C    17.0100  -19.6000
            2   C5x C    17.0100  -21.0000
            3   C1x C    18.2000  -21.7000
            4   C2y C    18.2000  -18.9700
            5   C1z C    19.3900  -19.6000
            6   C1y C    19.3900  -21.0000
            7   C1x C    20.5800  -21.7000
            8   C1x C    21.7700  -21.0000
            9   C1y C    20.5800  -18.9700
            10  C1y C    21.7700  -19.6700
            11  C1x C    21.7700  -16.8700
            12  C1x C    20.5800  -17.5700
            13  C1z C    22.9600  -17.5700
            14  C1y C    22.9600  -18.9700
            15  C1x C    25.3400  -18.9700
            16  C1x C    25.3400  -17.6400
            17  C1y C    24.1500  -16.9400
            18  C1a C    19.3900  -18.2700
            19  C1a C    22.9600  -16.2400
            20  O1a O    24.1500  -15.5400
            21  O5x O    15.8200  -21.7000
            22  C1a C    18.2000  -17.5700
BOND        25
            1    15  16 1
            2    16  17 1
            3    17  13 1
            4    14  15 1
            5     8  10 1
            6     5  18 1 #Up
            7     9   5 1
            8    13  19 1 #Up
            9     5   4 1
            10   17  20 1 #Up
            11    4   1 2
            12    1   2 1
            13    9  10 1
            14    2  21 2
            15   10  14 1
            16    4  22 1
            17   13  11 1
            18   11  12 1
            19   12   9 1
            20    2   3 1
            21    3   6 1
            22    5   6 1
            23    6   7 1
            24    7   8 1
            25   13  14 1
///
ENTRY       D08194                      Drug
NAME        Deserpidine (INN);
            Halmonyl (TN)
FORMULA     C32H38N2O8
EXACT_MASS  578.2628
MOL_WEIGHT  578.6527
SOURCE      Rauwolfia canescens
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
              DG01737  Rauwolfia alkaloid
REMARK      Same as: C06541
            ATC code: C02AA05
EFFICACY    Antihypertensive
COMMENT     Rauwolfia alkaloid
INTERACTION  
DBLINKS     CAS: 131-01-1
            PubChem: 96024884
            ChEBI: 27478
            LigandBox: D08194
            NIKKAJI: J10.010B
ATOM        42
            1   C8x C    14.7000  -18.7600
            2   C8x C    14.7000  -20.1600
            3   C8x C    15.9124  -20.8600
            4   C8y C    17.1249  -20.1600
            5   C8y C    17.1249  -18.7600
            6   C8x C    15.9124  -18.0600
            7   N4x N    18.4564  -20.5926
            8   C8y C    19.2793  -19.4600
            9   C8y C    18.4564  -18.3274
            10  C1y C    20.6716  -19.3137
            11  N1y N    21.2410  -18.0347
            12  C1x C    20.4181  -16.9021
            13  C1x C    19.0258  -17.0484
            14  C1x C    21.4945  -20.4463
            15  C1y C    22.8868  -20.2999
            16  C1y C    23.4563  -19.0210
            17  C1x C    22.6334  -17.8883
            18  C1y C    23.7097  -21.4325
            19  C1y C    25.1021  -21.2862
            20  C1y C    25.6715  -20.0072
            21  C1x C    24.8486  -18.8746
            22  C7a C    23.1485  -22.6935
            23  O6a O    21.7789  -22.6975
            24  O7a O    23.9723  -23.8273
            25  O2a O    25.9314  -22.4280
            26  C1a C    27.2952  -22.4242
            27  C1a C    25.3351  -23.8233
            28  O7a O    27.0807  -19.9989
            29  C7a C    27.7668  -18.7945
            30  C8y C    29.1897  -18.7868
            31  C8x C    29.8848  -19.9754
            32  C8y C    31.2848  -19.9677
            33  C8y C    31.9780  -18.7514
            34  C8y C    31.2830  -17.5628
            35  C8x C    29.8830  -17.5706
            36  O6a O    27.0508  -17.5710
            37  O2a O    31.9749  -16.3490
            38  C1a C    33.3895  -16.4108
            39  O2a O    33.3899  -18.7435
            40  O2a O    31.9852  -21.1652
            41  C1a C    33.3899  -21.1574
            42  C1a C    34.0761  -17.5396
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   15  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   16  21 1
            26   18  22 1 #Up
            27   22  23 2
            28   22  24 1
            29   19  25 1 #Down
            30   25  26 1
            31   24  27 1
            32   20  28 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   30  35 1
            41   29  36 2
            42   34  37 1
            43   37  38 1
            44   33  39 1
            45   32  40 1
            46   40  41 1
            47   39  42 1
///
ENTRY       D08195                      Drug
NAME        Methadone (BAN)
FORMULA     C21H27NO
EXACT_MASS  309.2093
MOL_WEIGHT  309.4452
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C07163
            ATC code: N07BC02
            Chemical structure group: DG00999
            Product (DG00999): D02102<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist, NMDA receptor antagonist
COMMENT     Synthetic opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]; CYP2C8 [HSA:1558], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555]
DBLINKS     CAS: 76-99-3
            PubChem: 96024885
            ChEBI: 6807
            LigandBox: D08195
            NIKKAJI: J4.190D
ATOM        23
            1   C8x C    21.0000  -19.2500
            2   C8x C    21.0000  -20.6500
            3   C8x C    22.1900  -21.3500
            4   C8x C    23.3800  -20.6500
            5   C8y C    23.3800  -19.2500
            6   C8x C    22.1900  -18.6200
            7   C8x C    25.6900  -20.6500
            8   C8y C    25.6900  -19.2500
            9   C1d C    24.5000  -18.6200
            10  C8x C    26.8800  -21.3500
            11  C8x C    28.0700  -20.6500
            12  C8x C    28.0700  -19.2500
            13  C8x C    26.8800  -18.6200
            14  C1b C    24.5000  -17.2200
            15  C1c C    25.6900  -16.5200
            16  C5a C    22.5400  -17.5000
            17  C1a C    26.8800  -17.2200
            18  N1c N    25.6900  -15.2600
            19  C1a C    26.8800  -14.5600
            20  C1a C    24.5000  -14.5600
            21  O5a O    22.5400  -16.1700
            22  C1b C    21.3500  -18.2000
            23  C1a C    20.2300  -17.5000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   15  18 1
            20   18  19 1
            21   18  20 1
            22   16  21 2
            23   16  22 1
            24   22  23 1
///
ENTRY       D08196                      Drug
NAME        Methandriol (INN);
            Orabol [veterinary] (TN)
FORMULA     C20H32O2
EXACT_MASS  304.2402
MOL_WEIGHT  304.4669
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C14493
            Chemical structure group: DG01276
EFFICACY    Anabolic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 521-10-8
            PubChem: 96024886
            ChEBI: 34834
            LigandBox: D08196
            NIKKAJI: J6.609E
ATOM        22
            1   C1x C    20.5800  -18.9000
            2   C1y C    20.5800  -20.3000
            3   C1x C    21.7000  -20.9300
            4   C2y C    22.8900  -20.3000
            5   C1z C    22.8900  -18.9000
            6   C1x C    21.7000  -18.2700
            7   C2x C    24.0800  -20.9300
            8   C1x C    25.2700  -20.3000
            9   C1y C    25.2700  -18.9000
            10  C1y C    24.0800  -18.2700
            11  C1y C    26.4600  -18.2700
            12  C1z C    26.4600  -16.8700
            13  C1x C    25.2700  -16.1700
            14  C1x C    24.0800  -16.8700
            15  C1x C    28.8400  -18.2700
            16  C1x C    28.8400  -16.8700
            17  C1z C    27.6500  -16.1700
            18  C1a C    26.4600  -15.5400
            19  O1a O    27.6500  -14.8400
            20  O1a O    19.3200  -21.0000
            21  C1a C    28.9800  -15.8200
            22  C1a C    22.8900  -17.5000
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Up
            24   17  21 1 #Down
            25    5  22 1 #Up
///
ENTRY       D08197                      Drug
NAME        Methandriol dipropionate;
            Anadiol (TN)
FORMULA     C26H40O4
EXACT_MASS  416.2927
MOL_WEIGHT  416.5934
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C14634
            Chemical structure group: DG01276
EFFICACY    Anabolic, Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 3593-85-9
            PubChem: 96024887
            ChEBI: 34835
            LigandBox: D08197
            NIKKAJI: J205.522H
ATOM        30
            1   C1x C    21.2407  -19.9782
            2   C1y C    21.2407  -21.3803
            3   C1x C    22.3623  -22.0112
            4   C2y C    23.5541  -21.3803
            5   C1z C    23.5541  -19.9782
            6   C1x C    22.3623  -19.3472
            7   C2x C    24.7459  -22.0112
            8   C1x C    25.9377  -21.3803
            9   C1y C    25.9377  -19.9782
            10  C1y C    24.7459  -19.3472
            11  C1y C    27.1294  -19.3472
            12  C1z C    27.1294  -17.9451
            13  C1x C    25.9377  -17.2441
            14  C1x C    24.7459  -17.9451
            15  C1x C    29.5130  -19.3472
            16  C1x C    29.5130  -17.9451
            17  C1z C    28.3212  -17.2441
            18  C1a C    27.1294  -16.6132
            19  O7a O    28.3212  -15.9121
            20  O7a O    19.9788  -22.0813
            21  C1a C    29.6532  -16.8936
            22  C1a C    23.5541  -18.5761
            23  C7a C    18.7763  -21.3603
            24  C1b C    17.5506  -22.0412
            25  O6a O    18.7992  -19.9783
            26  C7a C    28.3212  -14.5100
            27  C1b C    29.5354  -13.8090
            28  C1a C    30.7327  -14.5004
            29  O6a O    27.1070  -13.8090
            30  C1a C    16.3680  -21.3321
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 1 #Up
            24   17  21 1 #Down
            25    5  22 1 #Up
            26   20  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1
            30   26  27 1
            31   27  28 1
            32   26  29 2
            33   24  30 1
///
ENTRY       D08198                      Drug
NAME        Methaniazide (INN)
FORMULA     C7H9N3O4S
EXACT_MASS  231.0314
MOL_WEIGHT  231.2291
EFFICACY    Antibacterial (tuberculostatic)
DBLINKS     CAS: 13447-95-5
            PubChem: 96024888
            LigandBox: D08198
            NIKKAJI: J8.114K
ATOM        15
            1   C8x C    13.9300  -17.5700
            2   N5x N    13.9300  -18.9700
            3   C8x C    15.1424  -19.6700
            4   C8x C    16.3549  -18.9700
            5   C8y C    16.3549  -17.5700
            6   C8x C    15.1424  -16.8700
            7   C5a C    17.5924  -16.8700
            8   N1b N    18.8049  -17.5700
            9   N1b N    20.0173  -16.8700
            10  C1b C    21.2297  -17.5700
            11  S4a S    22.4422  -16.8700
            12  O5a O    17.5986  -15.4703
            13  O1d O    23.6546  -16.1700
            14  O1d O    23.0880  -18.1262
            15  O1d O    21.8080  -15.6364
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 2
            13   11  13 1
            14   11  14 2
            15   11  15 2
///
ENTRY       D08199                      Drug
NAME        Methenamine sulfosalicylate;
            Uropurat (TN)
FORMULA     C7H6O6S. C6H12N4
EXACT_MASS  358.0947
MOL_WEIGHT  358.3702
REMARK      ATC code: J01XX05
            Chemical structure group: DG00635
            Product (DG00635): D00393<JP> D00855<US>
EFFICACY    Antibacterial, Antiseptic
COMMENT     Adamantane derivative
INTERACTION  
DBLINKS     PubChem: 96024889
            LigandBox: D08199
ATOM        24
            1   N1y N    17.8924  -16.4010
            2   C1x C    18.8885  -16.9986
            3   C1x C    17.4276  -17.4635
            4   C1x C    16.7635  -16.9986
            5   N1y N    18.8885  -18.2604
            6   N1y N    17.4276  -19.5885
            7   N1y N    16.7635  -18.2604
            8   C1x C    19.1541  -20.1198
            9   C1x C    17.8260  -18.8580
            10  C1x C    15.9002  -19.9205
            11  C8x C    25.1300  -16.8700
            12  C8y C    25.1300  -18.2700
            13  C8x C    26.3200  -18.9700
            14  C8y C    27.5100  -18.2700
            15  C8y C    27.5100  -16.8700
            16  C8x C    26.3200  -16.2400
            17  C6a C    28.7000  -18.9700
            18  O6a O    29.9600  -18.2700
            19  O1a O    28.7000  -16.2400
            20  S4a S    23.9400  -18.9700
            21  O1d O    23.1700  -17.7800
            22  O1d O    24.8500  -20.2300
            23  O1d O    22.6800  -19.6700
            24  O6a O    28.7000  -20.4400
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6   8 1
            11    7   9 1
            12    7  10 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   15  19 1
            22   12  20 1
            23   20  21 2
            24   20  22 2
            25   20  23 1
            26   17  24 1
///
ENTRY       D08200                      Drug
NAME        Methoprene (INN);
            Zodiac [veterinary] (TN)
FORMULA     C19H34O3
EXACT_MASS  310.2508
MOL_WEIGHT  310.4715
REMARK      Same as: C14308
EFFICACY    Insecticide, Pediculicide
COMMENT     veterinary medicine
            juvenile hormone [CPD:C19613 C04867 C09694] mimic
DBLINKS     CAS: 40596-69-8
            PubChem: 96024890
            ChEBI: 34839
            LigandBox: D08200
            NIKKAJI: J16.019I
ATOM        22
            1   C7a C    29.1200  -17.9200
            2   C2b C    27.8600  -18.5500
            3   C2c C    26.6000  -17.8500
            4   C2b C    25.4100  -18.4800
            5   C2b C    24.2200  -17.7800
            6   C1b C    22.9600  -18.4100
            7   O6a O    29.1200  -16.5200
            8   O7a O    30.3100  -18.6200
            9   C1a C    26.6000  -16.4500
            10  C1c C    31.5700  -17.9200
            11  C1a C    32.7600  -18.6900
            12  C1a C    31.5700  -16.5200
            13  C1c C    21.7700  -17.7100
            14  C1b C    20.5100  -18.3400
            15  C1b C    19.3200  -17.6400
            16  C1b C    18.0600  -18.2700
            17  C1d C    16.8700  -17.5700
            18  C1a C    15.6100  -18.2000
            19  O2a O    16.8700  -18.9700
            20  C1a C    15.6800  -19.6700
            21  C1a C    21.7700  -16.3100
            22  C1a C    16.8700  -16.1700
BOND        21
            1     1   7 2
            2     1   8 1
            3     1   2 1
            4     2   3 2
            5     3   9 1
            6     3   4 1
            7     4   5 2
            8     5   6 1
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12    6  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   19  20 1
            20   13  21 1
            21   17  22 1
///
ENTRY       D08201                      Drug
NAME        Methoxamine (BAN)
FORMULA     C11H17NO3
EXACT_MASS  211.1208
MOL_WEIGHT  211.2576
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Same as: C07513
            ATC code: C01CA10
            Chemical structure group: DG00219
EFFICACY    Antihypotensive, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 390-28-3
            PubChem: 96024891
            ChEBI: 6839
            LigandBox: D08201
            NIKKAJI: J5.717G
ATOM        15
            1   C8y C    15.0500  -23.6600
            2   C8x C    15.0500  -25.0600
            3   C8x C    16.2624  -25.7600
            4   C8y C    17.4749  -25.0600
            5   C8y C    17.4749  -23.6600
            6   C8x C    16.2624  -22.9600
            7   C1c C    18.7060  -22.9490
            8   C1c C    19.9112  -23.6447
            9   O1a O    18.7057  -21.5601
            10  N1a N    21.0935  -22.9619
            11  C1a C    19.9116  -25.0596
            12  O2a O    13.8376  -22.9600
            13  C1a C    12.6421  -23.6504
            14  O2a O    18.7060  -25.7710
            15  C1a C    18.7060  -27.1710
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    8  11 1
            12    1  12 1
            13   12  13 1
            14    4  14 1
            15   14  15 1
///
ENTRY       D08204                      Drug
NAME        Methyl aminolevulinate
FORMULA     C6H11NO3
EXACT_MASS  145.0739
MOL_WEIGHT  145.1564
REMARK      ATC code: L01XD03
            Chemical structure group: DG00707
EFFICACY    Antineoplastic, Photosensitizer
INTERACTION  
DBLINKS     CAS: 33320-16-0
            PubChem: 96024892
            ChEBI: 724125
            LigandBox: D08204
ATOM        10
            1   C1a C    22.8900  -16.5200
            2   O7a O    21.7000  -15.8200
            3   C7a C    20.4400  -16.5200
            4   C1b C    19.2500  -15.8200
            5   C1b C    18.0600  -16.5200
            6   C5a C    16.8000  -15.8200
            7   C1b C    15.6100  -16.5200
            8   N1a N    14.4200  -15.8200
            9   O6a O    20.4400  -17.9200
            10  O5a O    16.8000  -14.4200
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 2
            9     6  10 2
///
ENTRY       D08205                      Drug
NAME        Methyldopa (INN);
            Aldomet (TN)
FORMULA     C10H13NO4
EXACT_MASS  211.0845
MOL_WEIGHT  211.2145
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
             DG01617  Catecholamine synthesis inhibitors
             DG03231  Antihypertensive
REMARK      Same as: C07194
            ATC code: C02AB01
            Chemical structure group: DG00248
            Product (DG00248): D00405<JP>
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
COMMENT     Peripheral aromatic L-amino acid decarboxylase inhibitors (DCI)
            Dopamine derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 555-30-6
            PubChem: 96024893
            ChEBI: 61058
            LigandBox: D08205
            NIKKAJI: J9.247I
ATOM        15
            1   C1d C    27.4400  -15.8200
            2   C6a C    28.6300  -15.1200
            3   C1b C    26.2500  -15.1200
            4   C1a C    26.9500  -17.2200
            5   N1a N    28.4200  -17.2200
            6   O6a O    29.8200  -15.8200
            7   O6a O    28.6300  -13.7900
            8   C8y C    25.0600  -15.8200
            9   C8x C    23.8700  -15.1200
            10  C8x C    25.0600  -17.2200
            11  C8y C    22.6800  -15.8200
            12  C8x C    23.8700  -17.8500
            13  C8y C    22.6800  -17.2200
            14  O1a O    21.4900  -15.1200
            15  O1a O    21.4900  -17.8500
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   12  13 2
///
ENTRY       D08206                      Drug
NAME        Methylephedrine (BAN)
FORMULA     C11H17NO
EXACT_MASS  179.131
MOL_WEIGHT  179.2588
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      Chemical structure group: DG01229
            Product (DG01229): D02109<JP>
EFFICACY    Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 552-79-4
            PubChem: 96024894
            LigandBox: D08206
            NIKKAJI: J21.604F
ATOM        13
            1   C8x C    22.6479  -18.3731
            2   C8x C    22.6479  -19.7757
            3   C8x C    23.8401  -20.4769
            4   C8x C    25.0322  -19.7757
            5   C8y C    25.0322  -18.3731
            6   C8x C    23.8401  -17.6718
            7   C1c C    26.2946  -17.6718
            8   C1c C    27.4868  -18.3731
            9   N1c N    28.6790  -17.6718
            10  C1a C    29.9413  -18.3731
            11  C1a C    27.4868  -19.7757
            12  O1a O    26.2946  -16.2692
            13  C1a C    28.6790  -16.2692
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Up
            12    7  12 1 #Up
            13    9  13 1
///
ENTRY       D08207                      Drug
NAME        Methylergometrine (INN);
            Ergotyl (TN)
FORMULA     C20H25N3O2
EXACT_MASS  339.1947
MOL_WEIGHT  339.4314
CLASS       Neuropsychiatric agent
             DG01964  Ergot alkaloid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G02AB01
            Chemical structure group: DG00445
            Product (DG00445): D00680<JP/US>
EFFICACY    Hemostatic, Oxytocic
COMMENT     Ergot alkaloid
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 113-42-8
            PubChem: 96024895
            PDB-CCD: H8D
            LigandBox: D08207
            NIKKAJI: J5.132B
ATOM        25
            1   C8y C    21.7700  -19.9500
            2   C8y C    21.7700  -18.6200
            3   C8y C    22.9600  -20.6500
            4   C8y C    20.5800  -20.6500
            5   C2y C    22.9600  -17.9200
            6   C8x C    20.5800  -17.9200
            7   C1x C    24.1500  -19.9500
            8   C8x C    22.9600  -21.9800
            9   N4x N    20.5800  -21.9800
            10  C8x C    19.4600  -19.9500
            11  C1y C    24.1500  -18.6200
            12  C2x C    22.9600  -16.5900
            13  C8x C    19.4600  -18.6200
            14  N1y N    25.2700  -17.9200
            15  C1y C    24.1500  -15.8900
            16  C1x C    25.2700  -16.5900
            17  C1a C    26.4600  -18.6200
            18  C5a C    24.1500  -14.5600
            19  N1b N    25.3400  -13.8600
            20  O5a O    22.9600  -13.8600
            21  C1c C    26.4600  -14.4900
            22  C1b C    27.6500  -13.8600
            23  C1b C    26.4600  -15.8900
            24  C1a C    28.8400  -14.5600
            25  O1a O    27.7200  -16.5900
BOND        28
            1     5  11 1
            2     5  12 2
            3     6  13 1
            4    11  14 1
            5    12  15 1
            6    14  16 1
            7    14  17 1
            8    15  18 1 #Up
            9    18  19 1
            10   18  20 2
            11   19  21 1
            12   21  22 1
            13    7  11 1
            14    8   9 1
            15   10  13 2
            16   15  16 1
            17   21  23 1 #Up
            18   22  24 1
            19    1   2 1
            20   23  25 1
            21    1   3 1
            22    1   4 2
            23    2   5 1
            24    2   6 2
            25    3   7 1
            26    3   8 2
            27    4   9 1
            28    4  10 1
///
ENTRY       D08208                      Drug
NAME        Metipamide;
            Hypotylin (TN)
FORMULA     C14H14ClN3O3S
EXACT_MASS  339.0444
MOL_WEIGHT  339.7973
EFFICACY    Antihypertensive, Diuretic
DBLINKS     CAS: 85683-41-6
            PubChem: 96024896
            LigandBox: D08208
ATOM        22
            1   C8x C    18.1131  -17.9043
            2   C8x C    18.1131  -19.3030
            3   C8x C    19.3244  -20.0023
            4   C8x C    20.5357  -19.3030
            5   C8y C    20.5357  -17.9043
            6   C8x C    19.3244  -17.2050
            7   N1c N    21.7720  -17.2050
            8   N1b N    22.9834  -17.9043
            9   C5a C    24.1946  -17.2050
            10  C8y C    25.4059  -17.9043
            11  C8x C    25.4059  -19.3029
            12  C8x C    26.6172  -20.0022
            13  C8y C    27.8285  -19.3029
            14  C8y C    27.8285  -17.9043
            15  C8x C    26.6172  -17.2050
            16  C1a C    21.7782  -15.8066
            17  O5a O    24.1946  -15.8063
            18  X   Cl   29.0438  -20.0046
            19  S4a S    29.0438  -17.2027
            20  N1a N    30.2551  -16.5033
            21  O3c O    28.3404  -15.9840
            22  O3c O    29.7388  -18.4065
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    7  16 1
            18    9  17 2
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   19  21 2
            23   19  22 2
///
ENTRY       D08209                      Drug
NAME        Metixene (INN)
FORMULA     C20H23NS
EXACT_MASS  309.1551
MOL_WEIGHT  309.4683
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA03
            Chemical structure group: DG00853
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 4969-02-2
            PubChem: 96024897
            LigandBox: D08209
            NIKKAJI: J8.790D
ATOM        22
            1   C8x C    19.0400  -19.2500
            2   C8x C    19.0400  -20.6500
            3   C8x C    20.3000  -21.4200
            4   C8x C    20.3000  -18.5500
            5   C8y C    21.4900  -19.2500
            6   C8y C    21.4900  -20.6500
            7   S2x S    22.6800  -21.4200
            8   C1y C    22.6800  -18.6200
            9   C8y C    23.9400  -19.3200
            10  C8y C    23.9400  -20.7200
            11  C8x C    25.1300  -21.4200
            12  C8x C    26.3200  -20.7200
            13  C8x C    26.3200  -19.3200
            14  C8x C    25.1300  -18.6200
            15  C1b C    22.6800  -17.2200
            16  C1y C    23.9400  -16.5200
            17  C1x C    25.1300  -17.2200
            18  N1y N    26.3200  -16.5200
            19  C1x C    26.3200  -15.1200
            20  C1x C    25.1300  -14.4200
            21  C1x C    23.9400  -15.1200
            22  C1a C    27.5800  -17.2200
BOND        25
            1     4   1 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8     8  15 1
            9     1   2 2
            10   15  16 1
            11    5   6 1
            12    6   7 1
            13    7  10 1
            14    9   8 1
            15    8   5 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  16 1
            22    2   3 1
            23   18  22 1
            24    3   6 2
            25    5   4 2
///
ENTRY       D08210                      Drug
NAME        Metomidate (INN)
FORMULA     C13H14N2O2
EXACT_MASS  230.1055
MOL_WEIGHT  230.2625
REMARK      Chemical structure group: DG01821
EFFICACY    Sedative-hypnotic (veterinary)
DBLINKS     CAS: 5377-20-8
            PubChem: 96024898
            ChEBI: 188672
            LigandBox: D08210
            NIKKAJI: J7.978B
ATOM        17
            1   C8x C    19.5300  -17.1500
            2   C8x C    19.5300  -18.5500
            3   C8x C    20.7900  -19.2500
            4   C8x C    21.9800  -18.5500
            5   C8y C    21.9800  -17.1500
            6   C8x C    20.7900  -16.4500
            7   C1c C    23.2400  -16.4500
            8   N4y N    24.4300  -17.2200
            9   C8x C    24.4300  -18.6200
            10  N5x N    25.7600  -19.0400
            11  C8x C    26.6000  -17.9200
            12  C8y C    25.7600  -16.8000
            13  C1a C    23.2400  -15.0500
            14  C7a C    25.7600  -15.4000
            15  O7a O    26.9500  -14.7000
            16  O6a O    24.5700  -14.7000
            17  C1a C    28.2100  -15.4000
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    8  12 1
            13    7   8 1
            14    7  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
///
ENTRY       D08211                      Drug
NAME        Metomidate hydrochloride;
            Hypnodil [veterinary] (TN)
FORMULA     C13H14N2O2. HCl
EXACT_MASS  266.0822
MOL_WEIGHT  266.7234
REMARK      Chemical structure group: DG01821
EFFICACY    Sedative-hypnotic (veterinary)
DBLINKS     CAS: 35944-74-2
            PubChem: 96024899
            LigandBox: D08211
            NIKKAJI: J365.011A
ATOM        18
            1   C8x C    13.2300  -16.4500
            2   C8x C    13.2300  -17.8500
            3   C8x C    14.4424  -18.5500
            4   C8x C    15.6549  -17.8500
            5   C8y C    15.6549  -16.4500
            6   C8x C    14.4424  -15.7500
            7   C1c C    16.8860  -15.7390
            8   N4y N    18.1300  -16.5200
            9   C8x C    18.1300  -17.9200
            10  N5x N    19.4615  -18.3526
            11  C8x C    20.2844  -17.2200
            12  C8y C    19.4615  -16.0874
            13  C1a C    16.8860  -14.3390
            14  C7a C    19.4615  -14.6874
            15  O7a O    20.6673  -13.9912
            16  O6a O    18.2534  -13.9899
            17  C1a C    21.8704  -14.6860
            18  X   Cl   25.7600  -16.5900
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    8  12 1
            13    7   8 1
            14    7  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
///
ENTRY       D08212                      Drug
NAME        Trimazosin (INN)
FORMULA     C20H29N5O6
EXACT_MASS  435.2118
MOL_WEIGHT  435.4742
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
REMARK      ATC code: C02CA03
            Chemical structure group: DG00255
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 35795-16-5
            PubChem: 96024900
            LigandBox: D08212
            NIKKAJI: J19.681I
ATOM        31
            1   C8y C    29.9600  -20.0900
            2   C8y C    29.9600  -18.6900
            3   C8x C    31.1500  -20.7900
            4   C8y C    28.7700  -20.7900
            5   N5x N    28.7700  -17.9900
            6   C8y C    31.1500  -17.9900
            7   C8y C    32.3400  -20.0900
            8   N5x N    27.5100  -20.0900
            9   N1a N    28.7700  -22.1900
            10  C8y C    27.5100  -18.6900
            11  C8y C    32.3400  -18.6900
            12  O2a O    33.6000  -20.7900
            13  N1y N    26.3200  -17.9900
            14  O2a O    33.6000  -17.9900
            15  C1a C    34.7900  -20.0900
            16  C1x C    26.3200  -16.5900
            17  C1x C    25.1300  -18.6900
            18  C1a C    34.7900  -18.6900
            19  C1x C    25.1300  -15.8900
            20  C1x C    23.8700  -17.9900
            21  N1y N    23.8700  -16.5900
            22  C7a C    22.6800  -15.8900
            23  O7a O    21.4200  -16.5900
            24  O6a O    22.6800  -14.4900
            25  O2a O    31.1500  -16.5900
            26  C1a C    32.4100  -15.8900
            27  C1b C    20.2300  -15.8900
            28  C1d C    19.0400  -16.5900
            29  C1a C    17.8500  -17.2900
            30  O1a O    18.3400  -15.4000
            31  C1a C    19.7400  -17.8500
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7  11 1
            25    8  10 1
            26   20  21 1
            27    6  25 1
            28   25  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1
///
ENTRY       D08213                      Drug
NAME        Metoxibutropate;
            Benflogin (TN)
FORMULA     C20H24O3
EXACT_MASS  312.1725
MOL_WEIGHT  312.4028
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 66332-77-2
            PubChem: 96024901
            LigandBox: D08213
ATOM        23
            1   C8y C    13.3000  -17.1500
            2   C8x C    13.3000  -18.5500
            3   C8x C    14.5124  -19.2500
            4   C8y C    15.7249  -18.5500
            5   C8x C    15.7249  -17.1500
            6   C8x C    14.5124  -16.4500
            7   C1b C    12.0876  -16.4500
            8   C1c C    10.8921  -17.1404
            9   C1a C     9.7047  -16.4549
            10  C1a C    10.8920  -18.5497
            11  C1c C    16.9560  -19.2610
            12  C7a C    18.1612  -18.5653
            13  C1a C    16.9557  -20.6499
            14  O7a O    19.3435  -19.2481
            15  O6a O    18.1616  -17.1504
            16  C8y C    20.5375  -18.5588
            17  C8x C    21.7254  -19.2448
            18  C8x C    22.9379  -18.5449
            19  C8x C    22.9380  -17.1449
            20  C8x C    21.7501  -16.4589
            21  C8y C    20.5376  -17.1588
            22  O2a O    19.3008  -16.4444
            23  C1a C    19.3008  -15.0444
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   12  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   21  22 1
            24   22  23 1
///
ENTRY       D08214                      Drug
NAME        Metronidazole benzoate (USP);
            Elyzol (TN)
FORMULA     C13H13N3O4
EXACT_MASS  275.0906
MOL_WEIGHT  275.26
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      ATC code: A01AB17 D06BX01 G01AF01 J01XD01 P01AB01
            Chemical structure group: DG00006
            Product (DG00006): D00409<JP/US>
EFFICACY    Antibacterial, Antiprotozoal, DNA synthesis inhibitor
COMMENT     Nitroimidazole derivative
TARGET      DNA
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 13182-89-3
            PubChem: 96024902
            LigandBox: D08214
            NIKKAJI: J213.728C
ATOM        20
            1   N4y N    23.5200  -17.2900
            2   C8y C    23.1000  -18.5500
            3   C8y C    22.4000  -16.4500
            4   C1b C    24.5700  -16.6600
            5   C8x C    21.7700  -18.5500
            6   N2b N    23.8700  -19.6000 #+
            7   N5x N    21.3500  -17.2900
            8   C1a C    22.4000  -15.1200
            9   C1b C    25.6900  -17.3600
            10  O3a O    25.0600  -20.7900
            11  O3a O    22.4000  -20.7900 #-
            12  O7a O    26.9500  -16.6600
            13  C7a C    28.1507  -17.3799
            14  C8y C    29.3746  -16.7000
            15  O6a O    28.1278  -18.7599
            16  C8x C    30.6074  -17.4387
            17  C8x C    31.8310  -16.7585
            18  C8x C    31.8538  -15.3587
            19  C8x C    30.6211  -14.6199
            20  C8x C    29.3974  -15.3001
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    5   7 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
///
ENTRY       D08215                      Drug
NAME        Mexiletine (INN)
FORMULA     C11H17NO
EXACT_MASS  179.131
MOL_WEIGHT  179.2588
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01651  Class Ib antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07220
            ATC code: C01BB02
            Chemical structure group: DG00197
            Product (DG00197): D00639<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 31828-71-4
            PubChem: 96024903
            ChEBI: 6916
            LigandBox: D08215
            NIKKAJI: J19.958C
ATOM        13
            1   C8y C    22.9600  -17.9200
            2   C8y C    21.7000  -18.6200
            3   C8y C    22.9600  -16.5200
            4   O2a O    24.1500  -18.6200
            5   C8x C    20.5100  -17.9200
            6   C1a C    21.7000  -20.0200
            7   C8x C    21.7000  -15.8200
            8   C1a C    24.1500  -15.8200
            9   C1b C    25.3400  -17.9200
            10  C8x C    20.5100  -16.5200
            11  C1c C    26.6000  -18.6200
            12  C1a C    26.6000  -20.0200
            13  N1a N    27.7900  -17.9200
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13    7  10 1
///
ENTRY       D08216                      Drug
NAME        Mianserin (INN);
            Tolvon (TN)
FORMULA     C18H20N2
EXACT_MASS  264.1626
MOL_WEIGHT  264.3648
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06AX03
            Chemical structure group: DG00951
            Product (DG00951): D01358<JP>
EFFICACY    Antidepressant
COMMENT     tetracyclic antidepressants
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 24219-97-4
            PubChem: 96024904
            LigandBox: D08216
            NIKKAJI: J16.389I
ATOM        20
            1   C8y C    20.1600  -15.0500
            2   N1y N    19.2500  -16.1000
            3   C1y C    17.8500  -16.1000
            4   C8y C    17.0100  -14.9800
            5   C8y C    19.8800  -13.6500
            6   C8y C    17.3600  -13.6500
            7   C1x C    18.6200  -13.0200
            8   C8x C    16.3800  -12.6700
            9   C8x C    14.9800  -13.0900
            10  C8x C    14.7000  -14.4200
            11  C8x C    15.6800  -15.4000
            12  C8x C    21.4900  -15.4700
            13  C8x C    22.5400  -14.5600
            14  C8x C    22.2600  -13.1600
            15  C8x C    20.9300  -12.7400
            16  C1x C    17.1500  -17.2900
            17  N1y N    17.8500  -18.5500
            18  C1x C    19.2500  -18.5500
            19  C1x C    19.9500  -17.3600
            20  C1a C    17.1500  -19.7400
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    2  19 1
            23   17  20 1
///
ENTRY       D08217                      Drug
NAME        Mibefradil (INN)
FORMULA     C29H38FN3O3
EXACT_MASS  495.2897
MOL_WEIGHT  495.6287
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Same as: C07222
            ATC code: C08CX01
            Chemical structure group: DG00328
EFFICACY    Vasodilator, Calcium channel blocker
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
DBLINKS     CAS: 116644-53-2
            PubChem: 96024905
            ChEBI: 6920
            PDB-CCD: MWV
            LigandBox: D08217
            NIKKAJI: J281.718G
ATOM        36
            1   C1z C    20.8600  -17.0800
            2   C1y C    19.7400  -17.7100
            3   C1x C    20.8600  -15.7500
            4   C1b C    22.1200  -17.9200
            5   O7a O    23.1700  -14.8400
            6   C8y C    18.5500  -17.0100
            7   C1c C    19.6700  -19.0400
            8   C1x C    19.8100  -15.0500
            9   C1b C    23.3100  -17.2900
            10  C7a C    24.3600  -15.5400
            11  C8y C    18.5500  -15.6800
            12  C8x C    17.4300  -17.6400
            13  C1a C    18.4800  -19.6700
            14  C1a C    20.7900  -19.8100
            15  N1c N    24.4300  -17.9900
            16  C1b C    25.5500  -14.8400
            17  O6a O    24.3600  -16.9400
            18  C8x C    17.5000  -14.9800
            19  C8x C    16.2400  -16.9400
            20  C1b C    25.6200  -17.3600
            21  C1a C    24.4300  -19.3900
            22  O2a O    26.7400  -15.5400
            23  C8y C    16.2400  -15.6100
            24  C1b C    26.7400  -18.1300
            25  C1a C    27.9300  -14.8400
            26  X   F    15.1200  -14.9100
            27  C1b C    27.9300  -17.4300
            28  C8y C    29.1200  -18.2000
            29  N4x N    29.1200  -19.5300
            30  N5x N    30.3800  -17.7100
            31  C8y C    30.5200  -19.8100
            32  C8y C    31.2200  -18.6900
            33  C8x C    31.1500  -21.0000
            34  C8x C    32.5500  -18.6900
            35  C8x C    32.4800  -21.0000
            36  C8x C    33.1800  -19.9500
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 2
            23   20  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36    8  11 1
            37   19  23 1
            38   31  32 2
            39   35  36 1
///
ENTRY       D08218                      Drug
NAME        Micafungin (INN)
FORMULA     C56H71N9O23S
EXACT_MASS  1269.4383
MOL_WEIGHT  1270.2744
REMARK      ATC code: J02AX05
            Chemical structure group: DG00637
            Product (DG00637): D02465<JP/US> D11010<JP>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
COMMENT     Echinocandins
TARGET      beta-1,3-glucan synthase [KO:K00706]
DBLINKS     CAS: 235114-32-6
            PubChem: 96024906
            ChEBI: 600520
            LigandBox: D08218
ATOM        89
            1   C8x C    34.5100  -34.1600
            2   C8x C    34.5100  -35.5600
            3   C8y C    35.7000  -36.2600
            4   C8x C    36.9600  -35.5600
            5   C8y C    36.9600  -34.1600
            6   C8y C    35.7000  -33.4600
            7   O1a O    35.7000  -32.0600
            8   O2a O    38.1500  -33.4600
            9   C1c C    35.7000  -37.6600
            10  C1c C    34.5100  -38.3600
            11  O1a O    36.8900  -38.3600
            12  S4a S    39.5500  -33.4600
            13  O1d O    39.5500  -34.8600
            14  O1d O    39.5500  -32.0600
            15  O1d O    40.9500  -33.4600
            16  C1c C    33.2500  -37.6600
            17  N1b N    33.2500  -36.2600
            18  C5a C    32.0600  -38.3600
            19  N1b N    32.0600  -39.7600
            20  O5a O    30.8700  -37.6600
            21  C1c C    30.8700  -40.4600
            22  C5a C    29.6800  -39.7600
            23  C1c C    30.8700  -41.8600
            24  C1b C    32.0600  -42.5600
            25  O1a O    29.6800  -42.5600
            26  C5a C    32.0600  -43.9600
            27  O5a O    30.8700  -44.6600
            28  N1a N    33.2500  -44.6600
            29  N1y N    28.4200  -40.4600
            30  C1y C    27.2300  -39.7600
            31  O5a O    29.6800  -38.3600
            32  C5a C    27.2300  -38.3600
            33  O5a O    28.4200  -37.6600
            34  C1y C    26.1800  -40.7400
            35  C1y C    26.7400  -42.0000
            36  C1x C    28.1400  -41.8600
            37  N1b N    26.0400  -37.6600
            38  C5a C    32.0600  -35.5600
            39  C1y C    32.0600  -34.1600
            40  N1y N    30.8700  -33.4600
            41  C5a C    29.6100  -34.1600
            42  C1c C    28.4200  -33.4600
            43  O5a O    29.6100  -35.5600
            44  C1c C    28.4200  -32.0600
            45  C1a C    29.6100  -31.3600
            46  O1a O    27.2300  -31.3600
            47  C1x C    33.1100  -33.2500
            48  C1y C    32.5500  -31.9200
            49  C1x C    31.1500  -32.1300
            50  O5a O    30.8700  -36.2600
            51  O1a O    33.2500  -30.7300
            52  N1b N    27.2300  -34.1600
            53  C5a C    26.0400  -33.4600
            54  C1c C    24.8500  -34.1600
            55  O5a O    26.0400  -32.0600
            56  N1b N    23.6600  -33.4600
            57  C1b C    24.8500  -35.5600
            58  C1c C    23.8700  -36.5400
            59  C1c C    24.6400  -38.0100
            60  O1a O    22.4700  -36.7500
            61  O1a O    24.1500  -39.3400
            62  O1a O    24.8500  -40.3900
            63  C1a C    26.0400  -43.1900
            64  O1a O    34.5100  -39.7600
            65  C5a C    22.4700  -34.1600
            66  C8y C    21.2800  -33.4600
            67  O5a O    22.4700  -35.5600
            68  C8x C    21.2800  -32.0600
            69  C8x C    20.0200  -31.3600
            70  C8y C    18.8300  -32.0600
            71  C8x C    18.8300  -33.4600
            72  C8x C    20.0200  -34.1600
            73  C8y C    17.6400  -31.3600
            74  O2x O    15.8200  -30.0300
            75  N5x N    17.2200  -30.0300
            76  C8y C    15.4000  -31.3600
            77  C8x C    16.5200  -32.2000
            78  C8y C    14.1400  -32.0600
            79  C8x C    12.9500  -31.3600
            80  C8x C    11.6900  -31.9900
            81  C8y C    11.6900  -33.3900
            82  C8x C    12.8800  -34.1600
            83  C8x C    14.1400  -33.4600
            84  O2a O    10.5000  -34.0900
            85  C1b C     9.3100  -33.3900
            86  C1b C     8.0500  -34.0900
            87  C1b C     6.8600  -33.3200
            88  C1b C     5.6700  -34.0200
            89  C1a C     4.4800  -33.3200
BOND        95
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1 #Down
            12    8  12 1
            13   12  13 2
            14   12  14 2
            15   12  15 1
            16   10  16 1
            17   16  17 1 #Up
            18   16  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   21  23 1
            24   23  24 1
            25   23  25 1 #Up
            26   24  26 1
            27   26  27 2
            28   26  28 1
            29   22  29 1
            30   29  30 1
            31   22  31 2
            32   30  32 1 #Up
            33   32  33 2
            34   30  34 1
            35   34  35 1
            36   35  36 1
            37   29  36 1
            38   32  37 1
            39   17  38 1
            40   39  38 1 #Up
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   41  43 2
            45   42  44 1
            46   44  45 1
            47   44  46 1 #Down
            48   39  47 1
            49   47  48 1
            50   48  49 1
            51   40  49 1
            52   38  50 2
            53   48  51 1 #Down
            54   42  52 1 #Up
            55   52  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 1 #Down
            59   54  57 1
            60   57  58 1
            61   37  59 1
            62   58  59 1
            63   58  60 1 #Down
            64   59  61 1 #Down
            65   34  62 1 #Down
            66   35  63 1 #Down
            67   10  64 1 #Up
            68   56  65 1
            69   65  66 1
            70   65  67 2
            71   66  68 2
            72   68  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 2
            76   66  72 1
            77   70  73 1
            78   74  75 1
            79   74  76 1
            80   76  77 2
            81   77  73 1
            82   75  73 2
            83   76  78 1
            84   78  79 2
            85   79  80 1
            86   80  81 2
            87   81  82 1
            88   82  83 2
            89   78  83 1
            90   81  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   88  89 1
///
ENTRY       D08219                      Drug
NAME        Micronomicin (DCF)
FORMULA     C20H41N5O7
EXACT_MASS  463.3006
MOL_WEIGHT  463.5688
SOURCE      Micromonospora sagamiensis [TAX:47875]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C17706
            ATC code: S01AA22
            Chemical structure group: DG01123
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 52093-21-7
            PubChem: 96024907
            ChEBI: 81283
            LigandBox: D08219
            NIKKAJI: J9.787J
ATOM        32
            1   C1y C    22.9457  -12.3829
            2   C1x C    22.9457  -10.9836
            3   C1x C    21.6864  -10.2840
            4   C1y C    20.4970  -10.9836
            5   C1y C    20.4970  -12.3829
            6   O2x O    21.6864  -13.0826
            7   O2a O    19.3076  -13.0826
            8   C1y C    19.3076  -14.4819
            9   C1y C    18.0482  -15.1815
            10  C1y C    18.0482  -16.5808
            11  C1y C    19.3076  -17.2805
            12  C1x C    20.4970  -16.5808
            13  C1y C    20.4970  -15.1815
            14  O2a O    16.8588  -17.2805
            15  C1b C    24.1351  -13.0826
            16  N1a N    19.3076  -10.2840
            17  N1a N    21.6864  -14.4819
            18  N1a N    19.3076  -18.6798
            19  O1a O    16.8588  -14.4819
            20  C1y C    15.5994  -17.9102
            21  O2x O    14.4100  -17.2105
            22  C1x C    13.2206  -17.9102
            23  C1z C    13.2206  -19.3095
            24  C1y C    14.4100  -20.0091
            25  C1y C    15.5994  -19.3095
            26  O1a O    16.8588  -20.0791
            27  N1b N    14.4100  -21.4084
            28  C1a C    13.1506  -22.1081
            29  C1a C    12.0312  -20.0091
            30  O1a O    11.9612  -18.6098
            31  N1b N    25.3612  -12.3878
            32  C1a C    26.5530  -13.0890
BOND        34
            1     9  19 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5    20  14 1 #Down
            6     5   6 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   20  21 1
            12   21  22 1
            13   22  23 1
            14   23  24 1
            15   24  25 1
            16   25  20 1
            17   12  13 1
            18   25  26 1 #Down
            19   13   8 1
            20    6   1 1
            21   10  14 1 #Down
            22   24  27 1 #Up
            23   27  28 1
            24    1  15 1 #Up
            25    5   7 1 #Down
            26    4  16 1 #Down
            27   13  17 1 #Up
            28    8   7 1 #Down
            29   11  18 1 #Up
            30    1   2 1
            31   23  29 1 #Down
            32   23  30 1 #Up
            33   15  31 1
            34   31  32 1
///
ENTRY       D08220                      Drug
NAME        Midodrine (INN)
FORMULA     C12H18N2O4
EXACT_MASS  254.1267
MOL_WEIGHT  254.2823
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07890
            ATC code: C01CA17
            Chemical structure group: DG00224
            Product (DG00224): D01307<JP/US>
EFFICACY    Antihypotensive, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Active form of prodrug: Deglymidodrine [CPD:C21521]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 42794-76-3
            PubChem: 96024908
            ChEBI: 6933
            LigandBox: D08220
            NIKKAJI: J16.460G
ATOM        18
            1   C8y C    14.0000  -20.5100
            2   C8x C    14.0000  -21.9100
            3   C8x C    15.2124  -22.6100
            4   C8y C    16.4249  -21.9100
            5   C8y C    16.4249  -20.5100
            6   C8x C    15.2124  -19.8100
            7   C1c C    17.6560  -19.7990
            8   C1b C    18.8612  -20.4947
            9   O1a O    17.6557  -18.4101
            10  N1b N    20.0435  -19.8119
            11  C5a C    21.2375  -20.5012
            12  C1b C    22.4254  -19.8152
            13  N1a N    23.6165  -20.5029
            14  O5a O    21.2377  -21.9097
            15  O2a O    12.7876  -19.8100
            16  C1a C    11.5921  -20.5004
            17  O2a O    17.6560  -22.6210
            18  C1a C    17.6560  -24.0210
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 2
            15    1  15 1
            16   15  16 1
            17    4  17 1
            18   17  18 1
///
ENTRY       D08221                      Drug
NAME        Varespladib methyl (USAN)
FORMULA     C22H22N2O5
EXACT_MASS  394.1529
MOL_WEIGHT  394.4205
REMARK      Chemical structure group: DG01394
EFFICACY    Antidyslipidemia, Secretory phospholipase A2 (sPLA2) inhibitor
COMMENT     Treatment of dyslipidemia
TARGET      PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
DBLINKS     CAS: 172733-08-3
            PubChem: 96024909
            ChEBI: 192805
            LigandBox: D08221
ATOM        29
            1   C1b C    18.8618  -19.4247
            2   C8y C    20.1235  -20.1256
            3   N4y N    18.8618  -18.0228
            4   C8x C    20.1235  -21.5275
            5   C8x C    21.3150  -22.2284
            6   C8x C    22.5066  -21.5275
            7   C8x C    22.5066  -20.1256
            8   C8x C    21.3150  -19.4247
            9   C8y C    19.9833  -17.1817
            10  C8y C    19.5627  -15.8499
            11  C8y C    18.1608  -15.8499
            12  C8y C    17.7403  -17.1817
            13  C8y C    17.2496  -14.8686
            14  C8x C    15.8478  -15.1490
            15  C8x C    15.4272  -16.4808
            16  C8x C    16.4085  -17.5322
            17  C1b C    21.1749  -17.8826
            18  C1a C    22.4365  -17.1817
            19  C5a C    20.2636  -14.6583
            20  C5a C    21.6655  -14.6584
            21  N1a N    22.3664  -13.4667
            22  O5a O    19.5627  -13.4667
            23  O5a O    22.3664  -15.9200
            24  O2a O    17.6702  -13.5368
            25  C1b C    16.6889  -12.4854
            26  C7a C    15.3107  -12.8332
            27  O6a O    14.3333  -11.8268
            28  O7a O    14.9363  -14.1535
            29  C1a C    13.5576  -14.5020
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     2   8 1
            9     3   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    3  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 2
            19    9  17 1
            20   17  18 1
            21   10  19 1
            22   19  20 1
            23   20  21 1
            24   19  22 2
            25   20  23 2
            26   13  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
///
ENTRY       D08222                      Drug
NAME        Milnacipran (INN)
FORMULA     C15H22N2O
EXACT_MASS  246.1732
MOL_WEIGHT  246.348
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
REMARK      ATC code: N06AX17
            Chemical structure group: DG00960
            Product (DG00960): D01107<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     selective serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 92623-85-3
            PubChem: 96024910
            PDB-CCD: F0F
            LigandBox: D08222
            NIKKAJI: J304.816K
ATOM        18
            1   C8x C    20.5100  -15.7500
            2   C8x C    20.5100  -17.1500
            3   C8x C    21.7000  -17.8500
            4   C8y C    22.9600  -17.1500
            5   C8x C    22.9600  -15.7500
            6   C8x C    21.7000  -15.0500
            7   C5a C    24.3600  -17.1500
            8   C1x C    22.9600  -19.6000
            9   C1y C    24.3600  -19.6000
            10  C1z C    23.6600  -18.3400
            11  C1b C    25.0600  -20.7900
            12  O5a O    24.3600  -15.7500
            13  N1c N    25.7600  -17.1500
            14  C1b C    26.4600  -15.9600
            15  C1b C    26.4600  -18.3400
            16  C1a C    27.8600  -18.3400
            17  C1a C    27.8600  -15.9600
            18  N1a N    26.4600  -20.7900
BOND        19
            1     8  10 1
            2    10   9 1
            3     3   4 2
            4     9  11 1 #Up
            5    10   4 1 #Down
            6    10   7 1
            7     4   5 1
            8     7  12 2
            9     5   6 2
            10    7  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14   15  16 1
            15    1   2 2
            16   14  17 1
            17    2   3 1
            18   11  18 1
            19    8   9 1
///
ENTRY       D08223                      Drug
NAME        Miristalkonium chloride (INN);
            Alpagelle (TN)
FORMULA     C23H42N. Cl
EXACT_MASS  367.3006
MOL_WEIGHT  368.0393
EFFICACY    Antiseptic, Disinfectant, Contraceptive
DBLINKS     CAS: 139-08-2
            PubChem: 96024911
            LigandBox: D08223
            NIKKAJI: J237.598B
ATOM        25
            1   C8x C    27.8600  -15.4700
            2   C8y C    27.8600  -16.8700
            3   C8x C    29.0724  -17.5700
            4   C8x C    30.2849  -16.8700
            5   C8x C    30.2849  -15.4700
            6   C8x C    29.0724  -14.7700
            7   C1b C    26.6476  -17.5700
            8   N1d N    25.4351  -16.8700 #+
            9   C1b C    24.2227  -17.5700
            10  C1b C    23.0103  -16.8700
            11  C1b C    21.7978  -17.5700
            12  C1b C    20.5854  -16.8700
            13  C1b C    19.3730  -17.5700
            14  C1b C    18.1605  -16.8700
            15  C1b C    16.9481  -17.5700
            16  C1b C    15.7356  -16.8700
            17  C1b C    14.5232  -17.5700
            18  C1b C    13.3108  -16.8700
            19  C1b C    12.0983  -17.5700
            20  C1b C    10.8859  -16.8700
            21  C1b C     9.6735  -17.5700
            22  C1a C     8.4510  -16.8641
            23  C1a C    25.4351  -15.4700
            24  C1a C    25.4351  -18.2700
            25  X   Cl   19.7400  -14.4200 #-
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    8  23 1
            24    8  24 1
///
ENTRY       D08224                      Drug
NAME        Mitoxantrone (INN);
            Misostol (TN)
FORMULA     C22H28N4O6
EXACT_MASS  444.2009
MOL_WEIGHT  444.4809
CLASS       Antineoplastic
             DG01727  Anthraquinone antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
            Transporter substrate
             DG02861  ABCC2 substrate
             DG01913  ABCG2 substrate
REMARK      Same as: C11195
            ATC code: L01DB07
            Chemical structure group: DG00701
            Product (DG00701): D02166<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     anthraquinone derivative - anthrapyrazole
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
METABOLISM  Transporter: ABCG2 [HSA:9429], ABCC2 [HSA:1244]
INTERACTION  
DBLINKS     CAS: 65271-80-9
            PubChem: 96024912
            ChEBI: 50729
            PDB-CCD: MIX
            LigandBox: D08224
            NIKKAJI: J19.969I
ATOM        32
            1   C8x C    19.0400  -21.4200
            2   C8x C    19.0400  -22.8200
            3   C8y C    20.2524  -23.5200
            4   C8y C    21.4649  -22.8200
            5   C8y C    21.4649  -21.4200
            6   C8y C    20.2524  -20.7200
            7   C5x C    22.6773  -23.5200
            8   C8y C    23.8897  -22.8200
            9   C8y C    23.8897  -21.4200
            10  C5x C    22.6773  -20.7200
            11  C8y C    25.1022  -23.5200
            12  C8x C    26.3146  -22.8200
            13  C8x C    26.3146  -21.4200
            14  C8y C    25.1022  -20.7200
            15  N1b N    25.1022  -24.9197
            16  N1b N    25.1022  -19.3203
            17  O5x O    22.6773  -19.3200
            18  O5x O    22.6773  -24.9200
            19  O1a O    20.2524  -24.9198
            20  O1a O    20.2524  -19.3202
            21  C1b C    26.3354  -18.6080
            22  C1b C    27.5415  -19.3041
            23  N1b N    28.7233  -18.6216
            24  C1b C    29.9176  -19.3110
            25  C1b C    31.1054  -18.6251
            26  O1a O    32.2966  -19.3128
            27  C1b C    26.3354  -25.6320
            28  C1b C    27.5415  -24.9359
            29  N1b N    28.7233  -25.6184
            30  C1b C    29.9176  -24.9290
            31  C1b C    31.1054  -25.6149
            32  O1a O    32.2966  -24.9272
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   11  15 1
            18   14  16 1
            19   10  17 2
            20    7  18 2
            21    3  19 1
            22    6  20 1
            23   16  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   15  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
///
ENTRY       D08225                      Drug
NAME        Moexipril (INN)
FORMULA     C27H34N2O7
EXACT_MASS  498.2366
MOL_WEIGHT  498.5681
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      Same as: C07704
            ATC code: C09AA13
            Chemical structure group: DG00344
            Product (DG00344): D00623<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 103775-10-6
            PubChem: 96024913
            ChEBI: 6960
            LigandBox: D08225
            NIKKAJI: J557.758F
ATOM        36
            1   C8y C    28.4200  -18.5500
            2   C8y C    28.4200  -17.1500
            3   C1x C    27.2300  -19.2500
            4   C8x C    29.6100  -19.2500
            5   C1x C    27.2300  -16.5200
            6   C8x C    29.6100  -16.4500
            7   N1y N    26.0400  -18.6200
            8   C8y C    30.8700  -18.5500
            9   C1y C    26.0400  -17.2200
            10  C8y C    30.8700  -17.1500
            11  C5a C    24.7800  -19.3200
            12  O2a O    32.0600  -19.2500
            13  C6a C    25.9700  -15.8200
            14  O2a O    32.0600  -16.4500
            15  C1c C    23.5900  -18.6200
            16  O5a O    24.7800  -20.7200
            17  C1a C    33.2500  -18.5500
            18  O6a O    27.2300  -15.0500
            19  O6a O    24.7800  -15.1200
            20  C1a C    33.2500  -17.1500
            21  N1b N    22.4000  -19.3200
            22  C1a C    23.5900  -17.2200
            23  C1c C    21.1400  -18.6200
            24  C1b C    19.9500  -19.3200
            25  C7a C    21.1400  -17.2200
            26  C1b C    18.7600  -18.6200
            27  O7a O    22.4000  -16.5200
            28  O6a O    19.9500  -16.5200
            29  C8y C    17.5000  -19.3200
            30  C1b C    22.4000  -15.1200
            31  C8x C    17.5000  -20.7200
            32  C8x C    16.3100  -18.6200
            33  C1a C    21.1400  -14.4200
            34  C8x C    16.3100  -21.4200
            35  C8x C    15.1200  -19.3200
            36  C8x C    15.1200  -20.7200
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   21  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   32  35 1
            35   34  36 1
            36    7   9 1
            37    8  10 1
            38   35  36 2
///
ENTRY       D08226                      Drug
NAME        Molindone (INN)
FORMULA     C16H24N2O2
EXACT_MASS  276.1838
MOL_WEIGHT  276.374
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      Same as: C07230
            ATC code: N05AE02
            Chemical structure group: DG00891
            Product (DG00891): D00796<US>
EFFICACY    Antipsychotic, Dopamine D2 receptor antagonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 7416-34-4
            PubChem: 96024914
            ChEBI: 6965
            LigandBox: D08226
            NIKKAJI: J8.932J
ATOM        20
            1   C8y C    22.3300  -17.9200
            2   C8y C    22.3300  -16.5200
            3   C8y C    21.0000  -18.3400
            4   C5x C    23.5200  -18.6200
            5   N4x N    21.0000  -16.1000
            6   C1x C    23.5200  -15.8200
            7   C8y C    20.1600  -17.2200
            8   C1b C    20.5800  -19.6700
            9   C1y C    24.7100  -17.9200
            10  O5x O    23.5200  -20.0200
            11  C1x C    24.7100  -16.5200
            12  C1a C    18.7600  -17.2200
            13  C1a C    19.1800  -20.0200
            14  C1b C    25.9700  -18.6200
            15  N1y N    27.1600  -17.9200
            16  C1x C    28.3500  -18.6200
            17  C1x C    27.1600  -16.5200
            18  C1x C    29.6100  -17.9200
            19  C1x C    28.3500  -15.8200
            20  O2x O    29.6100  -16.5200
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   7 1
            21    9  11 1
            22   19  20 1
///
ENTRY       D08227                      Drug
NAME        Mometasone (INN)
FORMULA     C22H28Cl2O4
EXACT_MASS  426.1365
MOL_WEIGHT  427.3613
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07816
            ATC code: D07AC13 D07XC03 R01AD09 R03BA07
            Chemical structure group: DG00419
            Product (DG00419): D00690<JP/US> D03325<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 105102-22-5
            PubChem: 96024915
            ChEBI: 6970
            LigandBox: D08227
ATOM        28
            1   C1z C    23.5200  -18.7600
            2   C1y C    24.7100  -19.3900
            3   C1z C    22.3300  -19.3900
            4   C1y C    23.5200  -17.3600
            5   X   Cl   23.5200  -20.0900
            6   C1y C    25.9000  -18.7600
            7   C1x C    24.7100  -20.7900
            8   C2y C    22.3300  -20.7900
            9   C2x C    21.1400  -18.7600
            10  C1a C    22.3300  -18.0600
            11  C1x C    24.7100  -16.7300
            12  O1a O    22.3300  -16.6600
            13  C1z C    25.9000  -17.3600
            14  C1x C    28.2100  -18.7600
            15  C1x C    23.5200  -21.4900
            16  C2x C    21.1400  -21.4900
            17  C2x C    20.0200  -19.3900
            18  C1z C    27.0200  -16.7300
            19  C1a C    25.9000  -16.0300
            20  C1y C    28.2100  -17.3600
            21  C5x C    20.0200  -20.7900
            22  C5a C    27.0200  -15.1200
            23  O1a O    28.2100  -16.0300
            24  C1a C    29.5400  -16.9400
            25  O5x O    18.8300  -21.4200
            26  C1b C    28.2100  -14.4200
            27  O5a O    25.8300  -14.4200
            28  X   Cl   29.4000  -15.1200
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 2
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   16  21 1
            21   18  22 1 #Up
            22   18  23 1 #Down
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   22  27 2
            27   26  28 1
            28    8  15 1
            29   11  13 1
            30   17  21 1
            31   18  20 1
///
ENTRY       D08228                      Drug
NAME        Monensin (INN);
            Elancoban [veterinary] (TN)
FORMULA     C36H62O11
EXACT_MASS  670.4292
MOL_WEIGHT  670.8709
SEQUENCE    0 Man  1 Mte  2 Mtd  3 Mae  4 Mtd  5 Ete  6 Mad  7 Mte  8 Man
            9 Mak  10 Mtk  11 Mtk  12 Mtn
  TYPE      PK
SOURCE      Streptomyces cinnamonensis [TAX:1900]
REMARK      Same as: C06693
            Chemical structure group: DG01221
EFFICACY    Antibiotic, Antifungal, Antiprotozoal
COMMENT     See Monensin [DR:D05068]
            Ionophore
DBLINKS     CAS: 17090-79-8
            PubChem: 96024916
            ChEBI: 27617
            LigandBox: D08228
            NIKKAJI: J39.488B
ATOM        47
            1   C1z C    14.0541  -15.1063
            2   O2x O    15.3830  -16.1554
            3   O2x O    13.3546  -16.2953
            4   C1x C    14.6836  -13.9173
            5   C1x C    13.3546  -13.9872
            6   C1z C    16.7119  -15.1063
            7   C1y C    12.0257  -16.2953
            8   C1x C    16.0125  -13.9173
            9   C1y C    12.0257  -13.9872
            10  C1y C    18.0408  -15.1063
            11  C1c C    11.3263  -17.4144
            12  C1y C    11.3263  -15.1063
            13  O1a O    11.3263  -12.7982
            14  O2x O    19.4397  -16.1554
            15  C1x C    18.7403  -13.9173
            16  C1c C     9.9974  -17.4144
            17  C1a C    11.9558  -18.6034
            18  C1a C     9.9974  -15.1063
            19  C1z C    20.7686  -15.1063
            20  C1x C    20.0692  -13.9173
            21  C1c C     9.2979  -18.6034
            22  O2a O     9.2979  -16.2953
            23  C1y C    22.0975  -15.1063
            24  C1b C    21.3981  -13.9173
            25  C6a C     7.9690  -18.6034
            26  C1a C     9.9974  -19.7925
            27  C1a C     7.9690  -16.2953
            28  O2x O    23.4265  -16.0855
            29  O6a O     7.2696  -19.7925
            30  O6a O     6.9898  -17.6242
            31  C1y C    24.7554  -15.1063
            32  C1x C    24.0559  -13.9173
            33  C1y C    26.0843  -15.1063
            34  O2x O    26.7837  -16.2254
            35  C1y C    26.7837  -13.9173
            36  C1z C    28.1126  -16.2253
            37  C1x C    28.1126  -13.9173
            38  C1a C    26.0843  -12.7982
            39  C1y C    28.8121  -15.1063
            40  C1b C    29.5115  -16.2254
            41  O1a O    28.1126  -17.6242
            42  C1a C    30.1410  -15.1063
            43  O1a O    30.2109  -17.4844
            44  C1a C    22.7270  -12.5883
            45  C1a C    16.7119  -16.6450
            46  C1y C    22.7970  -13.9173
            47  C1a C    20.6987  -12.7282
BOND        51
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    16  22 1 #Down
            10   19  23 1
            11   19  24 1 #Down
            12   21  25 1
            13   21  26 1 #Down
            14   22  27 1
            15   23  28 1
            16   23  46 1
            17   25  29 1
            18   25  30 2
            19   28  31 1
            20   46  32 1
            21   31  33 1
            22   33  34 1
            23   33  35 1
            24   34  36 1
            25   35  37 1
            26   35  38 1 #Up
            27   36  39 1
            28   36  40 1 #Down
            29   36  41 1 #Up
            30   39  42 1 #Up
            31   40  43 1
            32    6   8 1
            33    9  12 1
            34   19  20 1
            35   31  32 1
            36   37  39 1
            37    1   2 1 #Up
            38    1   3 1
            39    1   4 1 #Down
            40    1   5 1
            41    6   2 1
            42   46  44 1 #Up
            43    7   3 1
            44    4   8 1
            45    5   9 1
            46    6  45 1 #Down
            47    6  10 1
            48    7  11 1
            49    7  12 1
            50    9  13 1 #Up
            51   24  47 1
///
ENTRY       D08229                      Drug
NAME        Montelukast (INN);
            Brondilat (TN)
FORMULA     C35H36ClNO3S
EXACT_MASS  585.2104
MOL_WEIGHT  586.1832
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07482
            ATC code: R03DC03
            Chemical structure group: DG01066
            Product (DG01066): D00529<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 158966-92-8
            PubChem: 96024917
            ChEBI: 50730
            PDB-CCD: MTK
            LigandBox: D08229
            NIKKAJI: J870.100H
ATOM        41
            1   C1z C    28.9800  -14.8400
            2   C1x C    28.2800  -13.5800
            3   C1x C    27.5800  -14.8400
            4   C1b C    28.9800  -16.2400
            5   C1b C    30.2400  -14.1400
            6   S2a S    27.7900  -16.9400
            7   C1c C    27.7900  -18.3400
            8   C8y C    26.6000  -19.0400
            9   C1b C    28.9800  -19.0400
            10  C8x C    25.3400  -18.3400
            11  C8x C    26.6000  -20.4400
            12  C1b C    30.2400  -18.3400
            13  C8y C    24.1500  -19.0400
            14  C8x C    25.4100  -21.1400
            15  C8y C    31.4300  -18.9700
            16  C2b C    22.9600  -18.3400
            17  C8x C    24.1500  -20.4400
            18  C8y C    31.4300  -20.3700
            19  C8x C    32.6200  -18.2700
            20  C2b C    21.7000  -19.0400
            21  C8x C    32.6200  -21.0700
            22  C1d C    30.2400  -21.0700
            23  C8x C    33.8800  -18.9700
            24  C8y C    20.5100  -18.3400
            25  C8x C    33.8800  -20.3700
            26  C1a C    28.9800  -21.7700
            27  N5x N    19.3200  -19.0400
            28  C8x C    20.5100  -16.9400
            29  C8y C    18.1300  -18.3400
            30  C8x C    19.3200  -16.2400
            31  C8y C    18.1300  -16.9400
            32  C8x C    16.8700  -19.0400
            33  C8x C    16.8700  -16.2400
            34  C8y C    15.6800  -18.3400
            35  C8x C    15.6800  -16.9400
            36  X   Cl   14.4900  -19.0400
            37  C6a C    31.4300  -14.7700
            38  O6a O    32.6200  -14.0700
            39  O6a O    31.4300  -16.1700
            40  C1a C    30.9400  -22.3300
            41  O1a O    29.5400  -19.8800
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     7   6 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   24  27 2
            27   24  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35   34  36 1
            36    2   3 1
            37   14  17 1
            38   23  25 1
            39   30  31 1
            40   34  35 1
            41    5  37 1
            42   37  38 1
            43   37  39 2
            44   22  40 1
            45   22  41 1
///
ENTRY       D08230                      Drug
NAME        Morantel (BAN);
            Paratect flex [veterinary] (TN)
FORMULA     C12H16N2S
EXACT_MASS  220.1034
MOL_WEIGHT  220.3338
REMARK      Chemical structure group: DG01383
EFFICACY    Anthelmintic (veterinary)
COMMENT     Tetrahydropyrimidine derivative
TARGET      nicotinic cholinergic receptor alpha3beta2 enhancer [KO:K04805 K04813]
DBLINKS     CAS: 20574-50-9
            PubChem: 96024918
            LigandBox: D08230
            NIKKAJI: J4.425C
ATOM        15
            1   C2y C    22.4700  -18.2700
            2   C2b C    23.7300  -17.5700
            3   N1y N    22.4700  -19.6700
            4   N2x N    21.2800  -17.5700
            5   C2b C    24.9200  -18.2700
            6   C1x C    21.2800  -20.3700
            7   C1a C    23.7300  -20.3700
            8   C1x C    20.0900  -18.2700
            9   C8y C    26.1100  -17.5700
            10  C1x C    20.0900  -19.6700
            11  C8y C    26.1100  -16.1700
            12  C1a C    24.9200  -15.4700
            13  S2x S    27.4400  -17.9900
            14  C8x C    28.2800  -16.8700
            15  C8x C    27.4400  -15.7500
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   11  15 1
///
ENTRY       D08231                      Drug
NAME        Morantel citrate;
            Exhelm (TN)
FORMULA     C12H16N2S. C6H8O7
EXACT_MASS  412.1304
MOL_WEIGHT  412.4574
REMARK      Chemical structure group: DG01383
EFFICACY    Anthelmintic
COMMENT     Tetrahydropyrimidine derivative
TARGET      nicotinic cholinergic receptor alpha3beta2 enhancer [KO:K04805 K04813]
DBLINKS     CAS: 69525-81-1
            PubChem: 96024919
            LigandBox: D08231
            NIKKAJI: J203.753J J321.047B
ATOM        28
            1   C2y C    20.3263  -12.0698
            2   C2b C    21.5884  -11.3686
            3   N1y N    20.3263  -13.4720
            4   N2x N    19.1344  -11.3686
            5   C2b C    22.7803  -12.0698
            6   C1x C    19.1344  -14.1732
            7   C1a C    21.5884  -14.1732
            8   C1x C    17.9425  -12.0698
            9   C8y C    23.9723  -11.3686
            10  C1x C    17.9425  -13.4720
            11  C8y C    23.9723   -9.9663
            12  C1a C    22.7803   -9.2652
            13  S2x S    25.3044  -11.7893
            14  C8x C    26.1458  -10.6675
            15  C8x C    25.3044   -9.5457
            16  C1d C    33.3200  -10.7800
            17  C1b C    32.1300  -11.4800
            18  C1b C    34.5100  -11.4800
            19  C6a C    34.0200   -9.5900
            20  O1a O    32.6200   -9.5900
            21  C6a C    30.9400  -10.8500
            22  C6a C    34.5100  -12.8800
            23  O6a O    33.3200   -8.4000
            24  O6a O    35.4200   -9.5900
            25  O6a O    29.6800  -11.5500
            26  O6a O    30.9400   -9.4500
            27  O6a O    35.7700  -13.5800
            28  O6a O    33.3200  -13.5800
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
            20   16  20 1
            21   17  21 1
            22   18  22 1
            23   19  23 1
            24   19  24 2
            25   21  25 1
            26   21  26 2
            27   22  27 1
            28   22  28 2
///
ENTRY       D08232                      Drug
NAME        Moroctocog alfa (INN);
            ReFacto (TN)
FORMULA     C3953H6020N1040O1158S29. C3553H5412N956O1028S33
EXACT_MASS  166490.7432
MOL_WEIGHT  166595.1759
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombinant Factor VIII (BDDrFVIII) [HSA:2157] [KO:K03899]
            Blood-coagulation factor
INTERACTION  
DBLINKS     CAS: 284036-24-4
            PubChem: 96024920
///
ENTRY       D08233                      Drug
NAME        Morphine (BAN);
            Morfina Dosa (TN);
            Substitol (TN)
FORMULA     C17H19NO3
EXACT_MASS  285.1365
MOL_WEIGHT  285.3377
SOURCE      Papaver somniferum [TAX:3469]
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Same as: C01516
            ATC code: N02AA01
            Chemical structure group: DG00810
            Product (DG00810): D00842<JP/US> D02271<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 57-27-2
            PubChem: 96024921
            ChEBI: 17303
            PDB-CCD: MOI
            LigandBox: D08233
            NIKKAJI: J2.323J
ATOM        21
            1   C1z C    21.5533  -23.4873
            2   C8y C    21.5533  -22.2201
            3   C1y C    22.7502  -24.1914
            4   C1y C    20.4268  -24.1210
            5   C1x C    22.7502  -22.8537
            6   C8y C    20.4268  -21.5864
            7   C8y C    22.7502  -21.5864
            8   C1y C    23.8062  -23.4873
            9   C2x C    22.7502  -25.4587
            10  O2x O    19.0891  -22.7833
            11  C1y C    20.4268  -25.4587
            12  C1x C    24.9327  -22.8537
            13  C8y C    20.4268  -20.2487
            14  C1x C    23.8062  -22.2905
            15  C8x C    22.7502  -20.2487
            16  N1y N    24.9327  -24.1914
            17  C2x C    21.5533  -26.1627
            18  O1a O    19.3003  -26.1627
            19  C8x C    21.6237  -19.6151
            20  O1a O    19.3003  -19.6151
            21  C1a C    26.3408  -24.1914
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1
///
ENTRY       D08234                      Drug
NAME        Morphine tartrate;
            Morphine Tartrate (TN)
FORMULA     (C17H19NO3)2. C4H6O6
EXACT_MASS  720.2894
MOL_WEIGHT  720.7622
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: N02AA01
            Chemical structure group: DG00810
            Product (DG00810): D00842<JP/US> D02271<JP>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Opium alkaloid
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 302-31-8
            PubChem: 96024922
            LigandBox: D08234
ATOM        52
            1   C1z C    17.5000  -23.2400
            2   C8y C    17.5000  -21.9100
            3   C1y C    18.6900  -23.9400
            4   C1y C    16.3800  -23.8700
            5   C1x C    18.6900  -22.5400
            6   C8y C    16.3800  -21.2800
            7   C8y C    18.6900  -21.2800
            8   C1y C    19.7400  -23.2400
            9   C2x C    18.6900  -25.2000
            10  O2x O    15.0500  -22.4700
            11  C1y C    16.3800  -25.2000
            12  C1x C    20.8600  -22.5400
            13  C8y C    16.3800  -19.9500
            14  C1x C    19.7400  -21.9800
            15  C8x C    18.6900  -19.9500
            16  N1y N    20.8600  -23.9400
            17  C2x C    17.5000  -25.9000
            18  O1a O    15.2600  -25.9000
            19  C8x C    17.5700  -19.3200
            20  O1a O    15.2600  -19.3200
            21  C1a C    22.2600  -23.9400
            22  O6a O    26.4600  -22.4700
            23  C6a C    27.6724  -21.7700
            24  C1c C    28.8849  -22.4700
            25  C1c C    30.0973  -21.7700
            26  C6a C    31.3097  -22.4700
            27  O6a O    32.5222  -21.7700
            28  O6a O    27.6724  -20.3702
            29  O6a O    31.3097  -23.8699
            30  O1a O    28.8849  -23.8698
            31  O1a O    30.0973  -20.3700
            32  C1z C    17.5000  -23.2400
            33  C8y C    17.5000  -21.9100
            34  C8y C    16.3800  -21.2800
            35  C8y C    16.3800  -19.9500
            36  C8x C    17.5700  -19.3200
            37  C8x C    18.6900  -19.9500
            38  C8y C    18.6900  -21.2800
            39  C1x C    19.7400  -21.9800
            40  C1y C    19.7400  -23.2400
            41  C1y C    18.6900  -23.9400
            42  C2x C    18.6900  -25.2000
            43  C2x C    17.5000  -25.9000
            44  C1y C    16.3800  -25.2000
            45  C1y C    16.3800  -23.8700
            46  O2x O    15.0500  -22.4700
            47  O1a O    15.2600  -25.9000
            48  N1y N    20.8600  -23.9400
            49  C1x C    20.8600  -22.5400
            50  C1x C    18.6900  -22.5400
            51  C1a C    22.2600  -23.9400
            52  O1a O    15.2600  -19.3200
BOND        59
            1    22  23 1
            2    23  24 1
            3    24  25 1
            4    25  26 1
            5    26  27 1
            6    23  28 2
            7    26  29 2
            8    24  30 1 #Up
            9    25  31 1 #Up
            10    1   2 1
            11    1   3 1
            12    1   4 1
            13    1   5 1 #Up
            14    2   6 2
            15    2   7 1
            16    3   8 1
            17    3   9 1
            18    4  10 1 #Down
            19    4  11 1
            20    5  12 1
            21    6  13 1
            22    7  14 1
            23    7  15 2
            24    8  16 1 #Up
            25    9  17 2
            26   11  18 1 #Down
            27   13  19 2
            28   13  20 1
            29    6  10 1
            30    8  14 1
            31   11  17 1
            32   12  16 1
            33   15  19 1
            34   16  21 1
            35   32  33 1
            36   32  41 1
            37   32  45 1
            38   32  50 1 #Up
            39   33  34 2
            40   33  38 1
            41   41  40 1
            42   41  42 1
            43   45  46 1 #Down
            44   45  44 1
            45   50  49 1
            46   34  35 1
            47   38  39 1
            48   38  37 2
            49   40  48 1 #Up
            50   42  43 2
            51   44  47 1 #Down
            52   35  36 2
            53   35  52 1
            54   34  46 1
            55   40  39 1
            56   44  43 1
            57   49  48 1
            58   37  36 1
            59   48  51 1
BRACKET     1    13.2300  -28.0000   13.2300  -17.7800
            1    24.2900  -17.7800   24.2900  -28.0000
            1  2
  ORIGINAL  1    1   2   6  13  19  15   7  14   8   3   9  17  11   4  10  18
            1   21  16  12   5  22  20
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54
///
ENTRY       D08235                      Drug
NAME        Mosapramine (INN)
FORMULA     C28H35ClN4O
EXACT_MASS  478.2499
MOL_WEIGHT  479.0567
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01942  Iminobenzyl antipsychotic
REMARK      ATC code: N05AX10
            Chemical structure group: DG00905
            Product (DG00905): D01548<JP>
EFFICACY    Antipsychotic
COMMENT     Iminodibenzyl derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 89419-40-9
            PubChem: 96024923
            ChEBI: 135775
            LigandBox: D08235
            NIKKAJI: J260.514G
ATOM        34
            1   C1x C    19.2615  -19.4021
            2   C8y C    18.4911  -18.2815
            3   C8y C    18.7713  -16.9508
            4   N1y N    20.0320  -16.3905
            5   C1x C    20.6623  -19.4021
            6   C8y C    21.2926  -17.0209
            7   C8y C    21.5728  -18.3516
            8   C8x C    17.7907  -15.9703
            9   C8y C    16.4600  -16.3905
            10  C8x C    16.1098  -17.7212
            11  C8x C    17.1604  -18.7018
            12  C8x C    22.9035  -18.7718
            13  C8x C    23.9541  -17.8613
            14  C8x C    23.6739  -16.4605
            15  C8x C    22.3432  -16.0403
            16  C1b C    20.0320  -14.9897
            17  C1b C    21.2226  -14.3594
            18  C1b C    22.4132  -15.0598
            19  N1y N    23.6739  -14.4294
            20  C1x C    24.8646  -15.1298
            21  C1x C    26.1253  -14.4995
            22  C1z C    26.1253  -13.0987
            23  C1x C    24.9346  -12.3283
            24  C1x C    23.6739  -13.0287
            25  N1y N    27.1758  -14.0092
            26  C1y C    28.4365  -13.3088
            27  N1x N    28.0863  -11.9081
            28  C5x C    26.6856  -11.7680
            29  C1x C    27.1758  -15.4100
            30  C1x C    28.3665  -16.1104
            31  C1x C    29.6272  -15.4100
            32  C1x C    29.6272  -14.0092
            33  O5x O    25.9852  -10.5773
            34  X   Cl   15.4358  -15.4149
BOND        39
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   22  28 1
            33   25  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   26  32 1
            38   28  33 2
            39    9  34 1
///
ENTRY       D08236                      Drug
NAME        Mosapride (INN);
            Mosart (TN)
FORMULA     C21H25ClFN3O3
EXACT_MASS  421.1568
MOL_WEIGHT  421.8929
CLASS       Gastrointestinal agent
             DG01763  Propulsive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A03FA09
            Chemical structure group: DG01285
            Product (DG01285): D01994<JP>
EFFICACY    Prokinetic, Serotonin receptor agonist
TARGET      HTR4 [HSA:3360] [KO:K04160]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 112885-41-3
            PubChem: 96024924
            ChEBI: 94373
            LigandBox: D08236
            NIKKAJI: J245.710E
ATOM        29
            1   C8y C    11.3400  -16.1700
            2   C8y C    11.3400  -14.7700
            3   C8x C    12.6000  -14.0700
            4   C8y C    13.7900  -14.7700
            5   C8y C    13.7900  -16.1700
            6   C8x C    12.6000  -16.8700
            7   C5a C    14.9800  -16.8700
            8   N1b N    16.2400  -16.1700
            9   C1b C    17.4300  -16.8700
            10  C1y C    18.6200  -16.1700
            11  O2x O    18.6200  -14.7700
            12  C1x C    19.8800  -14.0700
            13  C1x C    21.0700  -14.7700
            14  N1y N    21.0700  -16.1700
            15  C1x C    19.8800  -16.8700
            16  O2a O    14.9800  -14.0700
            17  C1b C    16.2400  -14.7700
            18  C1a C    17.4300  -14.0700
            19  X   Cl   10.1500  -16.8700
            20  N1a N    10.1500  -14.0700
            21  O5a O    14.9800  -18.2700
            22  C1b C    22.2600  -16.8700
            23  C8y C    23.5200  -16.1700
            24  C8x C    23.5200  -14.7700
            25  C8x C    24.7100  -14.0700
            26  C8y C    25.9000  -14.7700
            27  C8x C    25.9000  -16.1700
            28  C8x C    24.7100  -16.8700
            29  X   F    27.1600  -14.0700
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20    1  19 1
            21    2  20 1
            22    7  21 2
            23   14  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
///
ENTRY       D08237                      Drug
NAME        Moxifloxacin (INN);
            Avelox IV (TN)
FORMULA     C21H24FN3O4
EXACT_MASS  401.1751
MOL_WEIGHT  401.4314
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C07663
            ATC code: J01MA14 S01AE07
            Chemical structure group: DG00626
            Product (DG00626): D00874<JP/US> D11618<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 151096-09-2
            PubChem: 96024925
            ChEBI: 63611
            PDB-CCD: MFX
            LigandBox: D08237
            NIKKAJI: J1.495.215B
ATOM        29
            1   C8y C    20.3092  -16.2675
            2   N4y N    21.4964  -16.9658
            3   C8y C    19.1220  -16.9658
            4   C8y C    20.3092  -14.8708
            5   C1y C    21.4964  -18.3625
            6   C8x C    22.7534  -16.2675
            7   C8y C    17.8649  -16.2675
            8   O2a O    19.1220  -18.3625
            9   C8y C    21.4964  -14.1724
            10  C8x C    19.1220  -14.1724
            11  C1x C    22.1947  -19.5497
            12  C1x C    20.7980  -19.5497
            13  C8y C    22.7534  -14.8708
            14  N1y N    16.7476  -17.1753
            15  C8y C    17.8649  -14.8708
            16  C1a C    17.8649  -19.0609
            17  O5x O    21.4964  -12.7757
            18  C6a C    23.9406  -14.1724
            19  C1x C    15.9096  -16.0580
            20  C1x C    15.9096  -18.2927
            21  X   F    16.6777  -14.1724
            22  O6a O    25.1278  -14.8708
            23  O6a O    23.9406  -12.7757
            24  C1y C    14.5827  -16.4770
            25  C1y C    14.5827  -17.8737
            26  C1x C    13.3257  -15.7786
            27  N1x N    13.3955  -18.5720
            28  C1x C    12.1385  -16.4770
            29  C1x C    12.1385  -17.8737
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    9  13 1
            30   10  15 1
            31   11  12 1
            32   24  25 1
            33   28  29 1
///
ENTRY       D08238                      Drug
NAME        Moxaverine hydrochloride;
            Certonal (TN)
FORMULA     C20H21NO2. HCl
EXACT_MASS  343.1339
MOL_WEIGHT  343.8472
REMARK      ATC code: A03AD30
            Chemical structure group: DG00045
EFFICACY    Antispasmodic
COMMENT     Papaverine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 1163-37-7
            PubChem: 96024926
            LigandBox: D08238
            NIKKAJI: J414.962I
ATOM        24
            1   C8y C    19.6000  -13.3700
            2   N5x N    19.6000  -14.7700
            3   C8y C    18.4100  -15.4700
            4   C8y C    17.1500  -14.7700
            5   C8y C    17.1500  -13.3700
            6   C8x C    18.4100  -12.6700
            7   C8x C    15.9600  -15.4700
            8   C8y C    14.7700  -14.7700
            9   C8y C    14.7700  -13.3700
            10  C8x C    15.9600  -12.6700
            11  C1b C    20.7900  -12.6700
            12  C1a C    21.9800  -13.3700
            13  O2a O    13.5800  -12.6700
            14  C1a C    12.3200  -13.3700
            15  O2a O    13.5800  -15.4700
            16  C1a C    12.3200  -14.7700
            17  C1b C    18.4100  -16.8700
            18  C8y C    19.6000  -17.5700
            19  C8x C    20.7900  -16.8700
            20  C8x C    21.9800  -17.5700
            21  C8x C    21.9800  -18.9700
            22  C8x C    20.7900  -19.6700
            23  C8x C    19.6000  -18.9700
            24  X   Cl   24.9900  -17.9900
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       D08239                      Drug
NAME        Moxisylyte (INN);
            Carlytene (TN)
FORMULA     C16H25NO3
EXACT_MASS  279.1834
MOL_WEIGHT  279.3746
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
REMARK      ATC code: C04AX10 G04BE06
            Chemical structure group: DG00287
EFFICACY    Vasodilator (peripheral), alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 54-32-0
            PubChem: 96024927
            LigandBox: D08239
            NIKKAJI: J4.154H
ATOM        20
            1   C8y C    24.1500  -18.2700
            2   C8y C    22.9600  -18.9700
            3   C8x C    24.1500  -16.8700
            4   O2a O    25.3400  -18.9700
            5   C8x C    21.7000  -18.2700
            6   C1c C    22.9600  -20.3700
            7   C8y C    22.9600  -16.1700
            8   C1b C    26.6000  -18.2700
            9   C8y C    21.7000  -16.8700
            10  C1a C    22.9600  -14.7700
            11  C1b C    27.7900  -18.9700
            12  O7a O    20.5100  -16.1700
            13  N1c N    29.0500  -18.2700
            14  C7a C    19.3200  -16.8700
            15  C1a C    18.1300  -16.1700
            16  O6a O    19.3200  -18.2700
            17  C1a C    29.0500  -16.8700
            18  C1a C    30.2400  -18.9700
            19  C1a C    21.7700  -21.0700
            20  C1a C    24.1500  -21.0700
BOND        20
            1     2   5 1
            2     2   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 2
            6     7  10 1
            7     8  11 1
            8     9  12 1
            9    11  13 1
            10   12  14 1
            11   14  15 1
            12   14  16 2
            13    7   9 1
            14   13  17 1
            15   13  18 1
            16    1   2 2
            17    6  19 1
            18    1   3 1
            19    6  20 1
            20    1   4 1
///
ENTRY       D08240                      Drug
NAME        Nafamostat (INN)
FORMULA     C19H17N5O2
EXACT_MASS  347.1382
MOL_WEIGHT  347.3706
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01990  Serine protease inhibitor
REMARK      Chemical structure group: DG01896
            Product (DG01896): D01670<JP>
EFFICACY    Anticoagulant, Antifibrinolytic, Serine protease inhibitor
TARGET      serine proteases
INTERACTION  
DBLINKS     CAS: 81525-10-2
            PubChem: 96024928
            LigandBox: D08240
            NIKKAJI: J33.163E
ATOM        26
            1   C8y C    29.2600  -16.6600
            2   C8x C    30.4500  -15.9600
            3   C8x C    31.6400  -16.6600
            4   C8y C    31.6400  -18.0600
            5   C8x C    30.4500  -18.7600
            6   C8y C    29.2600  -18.0600
            7   C7a C    24.3600  -16.6600
            8   O7a O    25.6200  -15.9600
            9   C8y C    26.8100  -16.6600
            10  C8x C    28.0000  -15.9600
            11  C8x C    28.0000  -18.7600
            12  C8x C    26.8100  -18.0600
            13  O6a O    24.3600  -18.0600
            14  C2c C    32.9000  -18.7600
            15  N2a N    34.0900  -18.0600
            16  N1a N    32.9000  -20.1600
            17  C8y C    23.1700  -15.9600
            18  C8x C    20.7200  -15.9600
            19  C8y C    20.7200  -14.5600
            20  C8x C    21.9800  -13.8600
            21  C8x C    23.1700  -14.5600
            22  C8x C    21.9800  -16.6600
            23  N1b N    19.5300  -13.8600
            24  C2c C    18.3400  -14.5600
            25  N2a N    17.0800  -13.8600
            26  N1a N    18.3400  -15.9600
BOND        28
            1     7  17 1
            2     7   8 1
            3     8   9 1
            4     1   2 2
            5     2   3 1
            6    18  19 2
            7    19  20 1
            8    20  21 2
            9    21  17 1
            10   17  22 2
            11   22  18 1
            12    3   4 2
            13   19  23 1
            14    9  10 2
            15   23  24 1
            16   10   1 1
            17   24  25 2
            18    6  11 1
            19   24  26 1
            20   11  12 2
            21   12   9 1
            22    4   5 1
            23    7  13 2
            24    5   6 2
            25    4  14 1
            26    6   1 1
            27   14  15 2
            28   14  16 1
///
ENTRY       D08241                      Drug
NAME        Nafarelin (INN)
FORMULA     C66H83N17O13
EXACT_MASS  1321.6356
MOL_WEIGHT  1322.4713
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      Same as: C07613
            ATC code: H01CA02
            Chemical structure group: DG00500
            Product (DG00500): D00990<JP/US>
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor agonist
COMMENT     Nafarelin cause downregulation of gonadotropin-releasing hormone (GnRH) receptor.
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 76932-56-4
            PubChem: 96024929
            ChEBI: 7445
            LigandBox: D08241
            NIKKAJI: J34.476A
ATOM        96
            1   C8y C    12.4549  -13.1061
            2   C8y C    12.8792  -11.7626
            3   C1b C    11.2528  -13.8133
            4   C8x C    13.5864  -13.9547
            5   C8y C    14.2228  -11.7626
            6   C8x C    12.1720  -10.6311
            7   C1c C    11.2528  -15.2275
            8   N4x N    14.7178  -13.1061
            9   C8x C    14.9299  -10.5604
            10  C8x C    12.8085   -9.3584
            11  N1b N    10.0507  -15.9346
            12  C5a C    12.4549  -15.9346
            13  C8x C    14.2228   -9.3584
            14  C5a C     8.8486  -15.2275
            15  N1b N    13.6571  -15.2275
            16  O5a O    12.4549  -17.2783
            17  C1c C     7.6464  -15.9346
            18  O5a O     8.8486  -13.8133
            19  C1c C    14.8592  -15.9346
            20  C1b C     7.6464  -17.2783
            21  N1b N     6.4444  -15.2275
            22  C5a C    16.0613  -15.2275
            23  C1b C    14.8592  -17.2783
            24  C8y C     8.8489  -17.9892
            25  C5a C     5.2422  -15.9346
            26  N1b N    17.2635  -15.9346
            27  O5a O    16.0613  -13.8133
            28  O1a O    16.0613  -17.9853
            29  C8x C    10.1858  -17.5980
            30  N5x N     8.8008  -19.4097
            31  C1y C     3.9723  -15.2258
            32  O5a O     5.2422  -17.2783
            33  C1c C    18.4656  -15.2275
            34  N4x N    10.9556  -18.7717
            35  C8x C    10.0947  -19.8689
            36  C1x C     2.7246  -15.6823
            37  N1x N     3.9574  -13.8046
            38  C1b C    18.4656  -13.8133
            39  C5a C    19.6677  -15.9346
            40  C1x C     1.8330  -14.5377
            41  C5x C     2.6444  -13.4032
            42  C8y C    19.6677  -13.1061
            43  N1b N    20.8698  -15.2275
            44  O5a O    19.6677  -17.1368
            45  O5x O     2.1941  -12.0851
            46  C8x C    20.8698  -13.8133
            47  C8x C    19.6677  -11.6919
            48  C1c C    22.0720  -15.9346
            49  C8x C    22.0720  -13.1061
            50  C8x C    20.8698  -11.0554
            51  C1b C    22.0720  -18.1267
            52  C5a C    23.3448  -15.2275
            53  C8y C    22.0720  -11.6919
            54  C8y C    20.9405  -18.8339
            55  N1b N    24.5469  -15.9346
            56  O5a O    23.3448  -13.8133
            57  O1a O    23.2741  -11.0554
            58  C8x C    20.9405  -20.1775
            59  C8x C    19.7385  -18.1267
            60  C1c C    25.7490  -15.2275
            61  C8y C    19.7385  -20.8846
            62  C8x C    18.5363  -18.8339
            63  C5a C    26.9512  -15.9346
            64  C1b C    25.7490  -13.8133
            65  C8y C    18.5363  -20.1775
            66  C8x C    19.7385  -22.2989
            67  N1b N    28.1534  -15.2275
            68  O5a O    26.9512  -17.2783
            69  C1c C    26.9512  -13.1061
            70  C8x C    17.3342  -20.8846
            71  C8x C    18.5363  -23.0060
            72  C1c C    29.3554  -15.9346
            73  C1a C    28.1534  -13.8133
            74  C1a C    26.9512  -11.6919
            75  C8x C    17.3342  -22.2989
            76  C5a C    30.5576  -15.2275
            77  C1b C    29.3554  -17.2783
            78  N1y N    31.7597  -15.9346
            79  O5a O    30.5576  -13.8133
            80  C1b C    28.1534  -17.9853
            81  C1y C    33.1740  -15.9346
            82  C1x C    31.3354  -17.2075
            83  C1b C    28.1534  -19.3996
            84  C1x C    33.5983  -17.2783
            85  C5a C    34.3761  -15.2275
            86  C1x C    32.4668  -18.0560
            87  N1b N    26.9512  -20.1068
            88  N1b N    35.5782  -15.9346
            89  O5a O    34.3761  -13.8133
            90  C2c C    25.7490  -19.3996
            91  N1a N    25.7490  -17.9853
            92  N2a N    24.5469  -20.1068
            93  C1b C    36.8031  -15.2407
            94  C5a C    38.0481  -15.9322
            95  N1a N    39.2593  -15.2055
            96  O5a O    38.0713  -17.3600
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 2
            65   61  66 1
            66   63  67 1
            67   63  68 2
            68   64  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   69  73 1
            73   69  74 1
            74   70  75 2
            75   72  76 1
            76   72  77 1
            77   76  78 1
            78   76  79 2
            79   77  80 1
            80   78  81 1
            81   78  82 1
            82   80  83 1
            83   81  84 1
            84   81  85 1
            85   82  86 1
            86   83  87 1
            87   85  88 1
            88   85  89 2
            89   87  90 1
            90   90  91 1
            91   90  92 2
            92    5   8 1
            93   10  13 1
            94   34  35 1
            95   40  41 1
            96   50  53 1
            97   62  65 1
            98   71  75 1
            99   84  86 1
            100  88  93 1
            101  93  94 1
            102  94  95 1
            103  94  96 2
///
ENTRY       D08242                      Drug
NAME        Nafcillin (INN)
FORMULA     C21H22N2O5S
EXACT_MASS  414.1249
MOL_WEIGHT  414.4748
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C07250
            ATC code: J01CF06
            Chemical structure group: DG00544
            Product (DG00544): D00928<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 147-52-4
            PubChem: 96024930
            ChEBI: 7447
            PDB-CCD: NFN
            LigandBox: D08242
            NIKKAJI: J10.134F
ATOM        29
            1   C1y C    25.4800  -18.2000
            2   C5x C    25.4800  -19.6000
            3   N1y N    26.8800  -19.6000
            4   C1y C    26.8800  -18.2000
            5   C1y C    28.2100  -20.0200
            6   C1z C    29.0500  -18.9000
            7   S2x S    28.2100  -17.7800
            8   C1a C    30.0300  -19.8800
            9   C1a C    30.0300  -17.9200
            10  C6a C    28.7000  -21.4200
            11  O6a O    30.1000  -21.4200
            12  O6a O    27.8600  -22.5400
            13  N1b N    24.2900  -17.5000
            14  C5a C    23.1000  -18.2000
            15  O5x O    24.2900  -20.3000
            16  O5a O    23.1000  -19.6000
            17  C8y C    21.8400  -17.5000
            18  C8y C    21.8400  -16.1000
            19  C8x C    20.6500  -15.4000
            20  C8x C    19.3900  -16.1000
            21  C8y C    19.3900  -17.5000
            22  C8y C    20.6500  -18.2000
            23  C8x C    18.2000  -18.2000
            24  C8x C    18.2000  -19.6000
            25  C8x C    19.3900  -20.3000
            26  C8x C    20.6500  -19.6000
            27  O2a O    23.0300  -15.4000
            28  C1b C    23.0300  -14.0000
            29  C1a C    24.2200  -13.3000
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   22  26 1
            30   18  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       D08243                      Drug
NAME        Naftazone (INN);
            Mediaven (TN)
FORMULA     C11H9N3O2
EXACT_MASS  215.0695
MOL_WEIGHT  215.2081
REMARK      ATC code: C05CX02
EFFICACY    Hemostatic
DBLINKS     CAS: 15687-37-3
            PubChem: 96024931
            LigandBox: D08243
            NIKKAJI: J9.659H
ATOM        16
            1   C8x C    15.6800  -16.3800
            2   C8x C    15.6800  -17.7800
            3   C8x C    16.8924  -18.4800
            4   C8y C    18.1049  -17.7800
            5   C8y C    18.1049  -16.3800
            6   C8x C    16.8924  -15.6800
            7   C2x C    19.3173  -18.4800
            8   C2x C    20.5297  -17.7800
            9   C2y C    20.5297  -16.3800
            10  C5x C    19.3173  -15.6800
            11  N2b N    21.7273  -15.6885
            12  N1b N    22.9156  -16.3745
            13  C5a C    24.1064  -15.6869
            14  N1a N    25.2960  -16.3737
            15  O5a O    24.1064  -14.2802
            16  O5x O    19.3173  -14.2800
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 2
///
ENTRY       D08244                      Drug
NAME        Naftidrofuryl (INN);
            Drosunal (TN)
FORMULA     C24H33NO3
EXACT_MASS  383.246
MOL_WEIGHT  383.5237
REMARK      ATC code: C04AX21
            Chemical structure group: DG00290
EFFICACY    Vasodilator (peripheral), Serotonin receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 31329-57-4
            PubChem: 96024932
            LigandBox: D08244
            NIKKAJI: J20.371H
ATOM        28
            1   C8x C    17.5700  -20.2300
            2   C8x C    17.5700  -21.6300
            3   C8x C    18.8300  -22.3300
            4   C8y C    20.0200  -21.6300
            5   C8y C    20.0200  -20.2300
            6   C8x C    18.8300  -19.5300
            7   C8x C    21.2100  -22.3300
            8   C8x C    22.4700  -21.6300
            9   C8x C    22.4700  -20.2300
            10  C8y C    21.2100  -19.5300
            11  C1b C    21.2100  -18.1300
            12  C1c C    22.4700  -17.4300
            13  C7a C    23.6600  -18.1300
            14  C1b C    22.4700  -16.0300
            15  O7a O    24.8500  -17.4300
            16  O6a O    23.6600  -19.5300
            17  C1b C    26.0400  -18.1300
            18  C1b C    27.2300  -17.4300
            19  N1c N    28.4200  -18.1300
            20  C1b C    29.6100  -17.4300
            21  C1a C    30.8000  -18.1300
            22  C1b C    28.4200  -19.5300
            23  C1a C    29.6100  -20.2300
            24  C1y C    23.6600  -15.3300
            25  O2x O    23.6600  -13.9300
            26  C1x C    24.9900  -15.7500
            27  C1x C    25.8300  -14.6300
            28  C1x C    24.9900  -13.5100
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   13  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   14  24 1
            26   24  25 1
            27   24  26 1
            28   26  27 1
            29   27  28 1
            30   25  28 1
///
ENTRY       D08245                      Drug
NAME        Naftifine (INN)
FORMULA     C21H21N
EXACT_MASS  287.1674
MOL_WEIGHT  287.3981
REMARK      Same as: C08071
            ATC code: D01AE22
            Chemical structure group: DG00377
            Product (DG00377): D00883<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Allylamine derivative
TARGET      squalene epoxidase [KO:K00511]
DBLINKS     CAS: 65472-88-0
            PubChem: 96024933
            ChEBI: 7451
            LigandBox: D08245
            NIKKAJI: J19.990G J244.941B
ATOM        22
            1   C8x C    18.1300  -19.3200
            2   C8x C    18.1300  -20.7200
            3   C8x C    19.3200  -21.4200
            4   C8y C    20.5800  -20.7200
            5   C8y C    20.5800  -19.3200
            6   C8x C    19.3200  -18.6200
            7   C8x C    21.7700  -21.4200
            8   C8x C    22.9600  -20.7200
            9   C8x C    22.9600  -19.3200
            10  C8y C    21.7700  -18.6200
            11  C1b C    21.7700  -17.2200
            12  N1c N    22.9600  -16.5200
            13  C1b C    24.1500  -17.2200
            14  C1a C    22.9600  -15.1200
            15  C2b C    25.3400  -16.5200
            16  C2b C    26.5300  -17.2200
            17  C8y C    27.7200  -16.5200
            18  C8x C    28.9100  -17.2200
            19  C8x C    30.1700  -16.5200
            20  C8x C    30.1700  -15.1200
            21  C8x C    28.9800  -14.4200
            22  C8x C    27.7200  -15.1200
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       D08246                      Drug
NAME        Nalbuphine (INN);
            Intapan (TN)
FORMULA     C21H27NO4
EXACT_MASS  357.194
MOL_WEIGHT  357.4434
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C07251
            ATC code: N02AF02
            Chemical structure group: DG00822
            Product (DG00822): D00843<US>
EFFICACY    Antidote, Narcotic antagonist, Opioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 20594-83-6
            PubChem: 96024934
            ChEBI: 7454
            LigandBox: D08246
            NIKKAJI: J14.212C
ATOM        26
            1   C1z C    21.9100  -18.1300
            2   C8y C    21.9100  -16.8000
            3   C1z C    23.1000  -18.8300
            4   C1y C    20.7900  -18.7600
            5   C1x C    23.1000  -17.5000
            6   C8y C    20.7900  -16.1700
            7   C8y C    23.1000  -16.1700
            8   C1y C    24.2200  -18.1300
            9   C1x C    23.1000  -20.0900
            10  O2x O    19.5300  -17.4300
            11  C1y C    20.7900  -20.0900
            12  C1x C    25.3400  -17.5000
            13  C8y C    20.7900  -14.8400
            14  C1x C    24.2200  -16.8700
            15  C8x C    23.1000  -14.8400
            16  N1y N    25.3400  -18.8300
            17  C1x C    21.9100  -20.7900
            18  O1a O    19.7400  -20.7900
            19  C8x C    21.9800  -14.2100
            20  O1a O    19.7400  -14.2100
            21  O1a O    24.3600  -19.7400
            22  C1b C    26.7400  -18.8300
            23  C1y C    27.4400  -20.0200
            24  C1x C    27.0900  -21.3500
            25  C1x C    28.4200  -21.7000
            26  C1x C    28.7700  -20.3700
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   23  26 1
///
ENTRY       D08247                      Drug
NAME        Nalorphine (INN);
            Nalorphine serb (TN)
FORMULA     C19H21NO3
EXACT_MASS  311.1521
MOL_WEIGHT  311.3749
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Same as: C11787
            ATC code: V03AB02
            Chemical structure group: DG01151
EFFICACY    Antidote (morphine), Opioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 62-67-9
            PubChem: 96024935
            ChEBI: 7458
            LigandBox: D08247
            NIKKAJI: J4.825I
ATOM        23
            1   C1z C    21.4229  -28.4328
            2   C8y C    21.4229  -27.1069
            3   C1y C    22.5394  -29.0608
            4   C1y C    20.3063  -29.0608
            5   C1x C    22.3999  -27.4558
            6   C8y C    20.3063  -26.4090
            7   C8y C    22.5394  -26.4090
            8   C1y C    23.7258  -28.4328
            9   C2x C    22.5394  -30.3868
            10  O2x O    19.2596  -27.8047
            11  C1y C    20.3063  -30.3170
            12  C1x C    24.9121  -27.4558
            13  C8y C    20.3063  -25.1529
            14  C1x C    23.7258  -27.1069
            15  C8x C    22.5394  -25.1529
            16  N1y N    24.9124  -29.0608
            17  C2x C    21.4229  -31.0148
            18  O1a O    19.1200  -31.0148
            19  C8x C    21.4229  -24.4550
            20  O1a O    19.1898  -24.4550
            21  C1b C    26.3124  -29.0608
            22  C2b C    27.0096  -30.2684
            23  C2a C    28.4197  -30.2685
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 1
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 2
            25   16  21 1
            26   21  22 1
            27   22  23 2
///
ENTRY       D08248                      Drug
NAME        Nalorphine hydrochloride (USP);
            Cloridrato de nalorfina (TN);
            Nalline [veterinary] (TN)
FORMULA     C19H21NO3. HCl
EXACT_MASS  347.1288
MOL_WEIGHT  347.8359
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      ATC code: V03AB02
            Chemical structure group: DG01151
EFFICACY    Antidote (morphine), Opioid receptor agonist/antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 57-29-4
            PubChem: 96024936
            LigandBox: D08248
            NIKKAJI: J231.290E
ATOM        24
            1   C1z C    21.4229  -28.4328
            2   C8y C    21.4229  -27.1069
            3   C1y C    22.5394  -29.0608
            4   C1y C    20.3063  -29.0608
            5   C1x C    22.3999  -27.4558
            6   C8y C    20.3063  -26.4090
            7   C8y C    22.5394  -26.4090
            8   C1y C    23.7258  -28.4328
            9   C2x C    22.5394  -30.3868
            10  O2x O    19.2596  -27.8047
            11  C1y C    20.3063  -30.3170
            12  C1x C    24.9121  -27.4558
            13  C8y C    20.3063  -25.1529
            14  C1x C    23.7258  -27.1069
            15  C8x C    22.5394  -25.1529
            16  N1y N    24.9124  -29.0608
            17  C2x C    21.4229  -31.0148
            18  O1a O    19.1200  -31.0148
            19  C8x C    21.4229  -24.4550
            20  O1a O    19.1898  -24.4550
            21  C1b C    26.3124  -29.0608
            22  C2b C    27.0096  -30.2684
            23  C2a C    28.4197  -30.2685
            24  X   Cl   27.0057  -24.5248
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 1
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 2
            25   16  21 1
            26   21  22 1
            27   22  23 2
///
ENTRY       D08249                      Drug
NAME        Naloxone (INN);
            DBL Naloxone (TN)
FORMULA     C19H21NO4
EXACT_MASS  327.1471
MOL_WEIGHT  327.3743
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Same as: C07252
            ATC code: A06AH04 V03AB15
            Chemical structure group: DG01155
            Product (DG01155): D01340<JP/US> D11620<US>
            Product (mixture): D10250<US>
EFFICACY    Narcotic antagonist, Respiratory stimulant, Opioid receptor antagonist
COMMENT     Normorphine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 465-65-6
            PubChem: 96024937
            ChEBI: 7459
            LigandBox: D08249
            NIKKAJI: J5.894G
ATOM        24
            1   C1z C    21.9100  -18.6200
            2   C8y C    21.9100  -17.2900
            3   C1z C    23.1000  -19.2500
            4   C1y C    20.7900  -19.1800
            5   C1x C    23.1000  -17.9900
            6   C8y C    20.7900  -16.6600
            7   C8y C    23.1000  -16.6600
            8   C1y C    24.2200  -18.6200
            9   C1x C    23.1000  -20.5100
            10  O2x O    19.4600  -17.9200
            11  C5x C    20.7900  -20.5100
            12  C1x C    25.3400  -17.9900
            13  C8y C    20.7900  -15.3300
            14  C1x C    24.2200  -17.3600
            15  C8x C    23.1000  -15.3300
            16  N1y N    25.3400  -19.2500
            17  C1x C    21.9100  -21.2100
            18  O5x O    19.6700  -21.2100
            19  C8x C    21.9800  -14.7000
            20  O1a O    19.6700  -14.7000
            21  O1a O    24.3600  -20.1600
            22  C1b C    26.7400  -19.2500
            23  C2b C    27.4400  -20.5100
            24  C2a C    28.8400  -20.5100
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 2
///
ENTRY       D08250                      Drug
NAME        Nandrolone (INN);
            decadura (TN)
FORMULA     C18H26O2
EXACT_MASS  274.1933
MOL_WEIGHT  274.3978
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C07254
            ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 434-22-0
            PubChem: 96024938
            ChEBI: 7466
            PDB-CCD: 6VW
            LigandBox: D08250
            NIKKAJI: J5.731B
ATOM        20
            1   C1y C    21.0566  -16.7421
            2   C1y C    19.8006  -17.3701
            3   C1z C    21.0569  -15.3465
            4   C1x C    23.2896  -16.7421
            5   C1y C    18.6143  -16.6723
            6   C1x C    19.8006  -18.6959
            7   C1x C    19.8006  -14.7185
            8   C1y C    22.1034  -14.7185
            9   C1a C    20.9871  -13.9506
            10  C1x C    23.2896  -15.4163
            11  C1y C    17.4281  -17.3701
            12  C1x C    18.6143  -15.3465
            13  C1x C    18.6143  -19.3938
            14  O1a O    22.1029  -12.9737
            15  C2y C    17.4281  -18.6959
            16  C1x C    16.3116  -16.6723
            17  C2x C    16.3116  -19.3938
            18  C1x C    15.1253  -17.3701
            19  C5x C    15.1253  -18.6959
            20  O5x O    13.9390  -19.3938
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
///
ENTRY       D08251                      Drug
NAME        Nandrolone laurate;
            Nandrolone dodecanoate;
            Laurabolin [veterinary] (TN)
FORMULA     C30H48O3
EXACT_MASS  456.3603
MOL_WEIGHT  456.7003
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      ATC code: A14AB01 S01XA11
            Chemical structure group: DG00142
EFFICACY    Anabolic, Androgen receptor agonist
COMMENT     Estren derivative
            veterinary medicine
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 26490-31-3
            PubChem: 96024939
            LigandBox: D08251
            NIKKAJI: J21.671B
ATOM        33
            1   C1x C    16.6600  -22.2600
            2   C5x C    16.6600  -23.6600
            3   C2x C    17.8724  -24.3600
            4   C2y C    19.0849  -23.6600
            5   C1y C    19.0849  -22.2600
            6   C1x C    17.8724  -21.5600
            7   C1x C    20.2973  -24.3600
            8   C1x C    21.5097  -23.6600
            9   C1y C    21.5097  -22.2600
            10  C1y C    20.2973  -21.5600
            11  C1y C    22.7222  -21.5600
            12  C1z C    22.7222  -20.1600
            13  C1x C    21.5097  -19.4600
            14  C1x C    20.2973  -20.1600
            15  C1x C    25.1470  -21.5600
            16  C1x C    25.1470  -20.1600
            17  C1y C    23.9346  -19.4600
            18  O7a O    23.9346  -18.0600
            19  O5x O    15.4476  -24.3600
            20  C7a C    25.1511  -17.3577
            21  C1b C    26.3486  -18.0492
            22  C1a C    22.7290  -18.7602
            23  O6a O    25.1511  -15.9602
            24  C1b C    27.5349  -17.3643
            25  C1b C    28.7267  -18.0526
            26  C1b C    29.9159  -17.3661
            27  C1b C    31.1062  -18.0535
            28  C1b C    32.2962  -17.3665
            29  C1b C    33.4861  -18.0537
            30  C1b C    34.6762  -17.3666
            31  C1b C    35.8660  -18.0538
            32  C1b C    37.0562  -17.3666
            33  C1a C    38.2460  -18.0538
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22    2  19 2
            23   18  20 1
            24   20  21 1
            25   12  22 1 #Up
            26   20  23 2
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
///
ENTRY       D08252                      Drug
NAME        Placenta hydrolysate;
            Laennec (TN)
REMARK      Therapeutic category: 3259
            Product: D08252<JP>
EFFICACY    Liver function improving agent
INTERACTION  
DBLINKS     PubChem: 96024940
///
ENTRY       D08253                      Drug
NAME        Naphazoline (INN);
            Nafazolin (TN)
FORMULA     C14H14N2
EXACT_MASS  210.1157
MOL_WEIGHT  210.2744
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: R01AA08 R01AB02 S01GA01
            Chemical structure group: DG01032
            Product (DG01032): D01021<JP>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 835-31-4
            PubChem: 96024941
            LigandBox: D08253
            NIKKAJI: J7.133A
ATOM        16
            1   C8y C    23.0300  -19.1800
            2   C8y C    24.2200  -18.4800
            3   C8y C    23.0300  -20.5800
            4   C8x C    21.9100  -18.4800
            5   C1b C    24.2200  -17.0800
            6   C8x C    25.5500  -19.1800
            7   C8x C    24.2200  -21.2800
            8   C8x C    21.9100  -21.2800
            9   C8x C    20.6500  -19.1800
            10  C2y C    25.4800  -16.4500
            11  C8x C    25.5500  -20.5800
            12  C8x C    20.6500  -20.5800
            13  N1x N    26.8100  -16.9400
            14  N2x N    25.4800  -15.1200
            15  C1x C    27.6500  -15.7500
            16  C1x C    26.8100  -14.6300
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    9  12 1
            18   15  16 1
///
ENTRY       D08254                      Drug
NAME        Endralazine (INN)
FORMULA     C14H15N5O
EXACT_MASS  269.1277
MOL_WEIGHT  269.3018
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      ATC code: C02DB03
            Chemical structure group: DG00262
EFFICACY    Antihypertensive
COMMENT     Hydrazinophthalazine derivative
INTERACTION  
DBLINKS     CAS: 39715-02-1
            PubChem: 96024942
            LigandBox: D08254
            NIKKAJI: J16.544A
ATOM        20
            1   C8x C    20.3000  -18.3400
            2   C8x C    20.3000  -19.7400
            3   C8x C    21.4900  -20.4400
            4   C8x C    22.7500  -19.7400
            5   C8y C    22.7500  -18.3400
            6   C8x C    21.4900  -17.6400
            7   C1x C    25.1300  -19.7400
            8   N1y N    25.1300  -18.3400
            9   C5a C    23.9400  -17.6400
            10  C1x C    26.3900  -20.4400
            11  C8y C    27.5800  -19.7400
            12  C8y C    27.5800  -18.3400
            13  C1x C    26.3900  -17.6400
            14  O5a O    23.9400  -16.2400
            15  N5x N    28.7700  -20.4400
            16  N4x N    29.9600  -19.7400
            17  C8y C    29.9600  -18.3400
            18  C8x C    28.7700  -17.6400
            19  N2b N    31.2200  -17.6400
            20  N1a N    32.4100  -18.3400
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 2
            16   11  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   12  18 2
            21   17  19 2
            22   19  20 1
///
ENTRY       D08255                      Drug
NAME        Naratriptan (INN);
            Naramig (TN)
FORMULA     C17H25N3O2S
EXACT_MASS  335.1667
MOL_WEIGHT  335.4643
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Same as: C07792
            ATC code: N02CC02
            Chemical structure group: DG00837
            Product (DG00837): D00674<JP/US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2D6 [HSA:1565], CYP2E1 [HSA:1571], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 121679-13-8
            PubChem: 96024943
            ChEBI: 7478
            LigandBox: D08255
            NIKKAJI: J550.688C
ATOM        23
            1   C8y C    27.1600  -19.9500
            2   C8y C    28.4900  -19.4600
            3   C8y C    27.1600  -21.3500
            4   C8x C    25.9000  -19.2500
            5   C8x C    29.3300  -20.6500
            6   N4x N    28.4900  -21.7700
            7   C8x C    25.9000  -22.0500
            8   C8y C    24.7100  -19.9500
            9   C8x C    24.7100  -21.3500
            10  C1b C    23.5200  -19.2500
            11  C1b C    22.3300  -19.9500
            12  S4a S    21.0700  -19.2500
            13  N1b N    19.8800  -19.9500
            14  O3c O    22.3300  -18.5500
            15  O3c O    19.8800  -18.5500
            16  C1a C    18.6900  -19.2500
            17  C1y C    28.4900  -18.0600
            18  C1x C    29.6800  -17.3600
            19  C1x C    29.6800  -15.9600
            20  N1y N    28.4900  -15.2600
            21  C1x C    27.3000  -15.9600
            22  C1x C    27.3000  -17.3600
            23  C1a C    28.4900  -13.8600
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 2
            15   13  16 1
            16    5   6 1
            17    8   9 1
            18    2  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
///
ENTRY       D08256                      Drug
NAME        Nateplase (INN);
            Milyzer (TN);
            Tepase (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Anticoagulant, Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     tissue plasminogen activator (t-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 159445-63-3
            PubChem: 96024944
///
ENTRY       D08257                      Drug
NAME        Nefazodone (INN)
FORMULA     C25H32ClN5O2
EXACT_MASS  469.2245
MOL_WEIGHT  470.0069
REMARK      Same as: C07256
            ATC code: N06AX06
            Chemical structure group: DG00953
            Product (DG00953): D00819<US>
EFFICACY    Antidepressant
COMMENT     Phenylpiperazine derivative
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 83366-66-9
            PubChem: 96024945
            ChEBI: 7494
            LigandBox: D08257
            NIKKAJI: J33.097C
ATOM        33
            1   N4y N    23.5470  -20.1204
            2   C8y C    23.8963  -18.7232
            3   C8y C    24.6647  -20.8888
            4   C1b C    22.2895  -20.8190
            5   N5x N    25.3633  -18.7230
            6   C1b C    23.0580  -17.6054
            7   N4y N    25.7825  -20.0505
            8   O5x O    24.6646  -22.2860
            9   C1b C    21.1019  -20.1204
            10  C1a C    23.6168  -16.3479
            11  C1b C    26.9002  -20.7491
            12  O2a O    19.8444  -20.8190
            13  C1b C    28.0180  -20.0505
            14  C8y C    18.6568  -20.1204
            15  C1b C    29.2056  -20.7491
            16  C8x C    17.3994  -20.8190
            17  C8x C    18.6568  -18.6533
            18  N1y N    30.3233  -20.0505
            19  C8x C    16.2117  -20.1204
            20  C8x C    17.3994  -17.9547
            21  C1x C    30.3233  -18.5835
            22  C1x C    31.5110  -20.7491
            23  C8x C    16.2117  -18.6533
            24  C1x C    31.5110  -17.8849
            25  C1x C    32.6986  -20.0505
            26  N1y N    32.6986  -18.5835
            27  C8y C    33.9560  -17.8849
            28  C8x C    33.9560  -16.4877
            29  C8x C    35.1436  -18.5835
            30  C8y C    35.1436  -15.7891
            31  C8x C    36.4011  -17.8849
            32  C8x C    36.4011  -16.4877
            33  X   Cl   35.1436  -14.3919
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33    5   7 1
            34   20  23 1
            35   25  26 1
            36   31  32 1
///
ENTRY       D08258                      Drug
NAME        Nefopam (INN)
FORMULA     C17H19NO
EXACT_MASS  253.1467
MOL_WEIGHT  253.3389
REMARK      ATC code: N02BG06
            Chemical structure group: DG00830
EFFICACY    Analgesic
DBLINKS     CAS: 13669-70-0
            PubChem: 96024946
            ChEBI: 88316
            LigandBox: D08258
            NIKKAJI: J8.442E
ATOM        19
            1   C1x C    24.7100  -15.0500
            2   N1y N    26.1100  -15.0500
            3   C1x C    27.0900  -16.0300
            4   C1x C    27.0900  -17.4300
            5   O2x O    26.1100  -18.4100
            6   C1y C    24.7100  -18.4100
            7   C8y C    23.7300  -17.4300
            8   C8y C    23.7300  -16.0300
            9   C8x C    22.4700  -15.3300
            10  C8x C    21.2800  -16.0300
            11  C8x C    21.2800  -17.4300
            12  C8x C    22.4700  -18.1300
            13  C1a C    26.6000  -13.7200
            14  C8y C    24.1500  -19.6700
            15  C8x C    22.7500  -19.6700
            16  C8x C    22.0500  -20.9300
            17  C8x C    22.7500  -22.1200
            18  C8x C    24.1500  -22.1200
            19  C8x C    24.8500  -20.9300
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   1 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15    6  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
///
ENTRY       D08259                      Drug
NAME        Nelfinavir (INN);
            Viracept (TN)
FORMULA     C32H45N3O4S
EXACT_MASS  567.3131
MOL_WEIGHT  567.7824
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
REMARK      Same as: C07257
            ATC code: J05AE04
            Chemical structure group: DG00655
            Product (DG00655): D00899<US>
EFFICACY    Antiviral, HIV protease inhibitor
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 159989-64-7
            PubChem: 96024947
            ChEBI: 7496
            PDB-CCD: 1UN
            LigandBox: D08259
            NIKKAJI: J709.859F
ATOM        40
            1   O1a O    16.3100  -18.6200
            2   C8y C    17.5000  -19.3200
            3   C8y C    18.7600  -18.6200
            4   C8y C    19.9500  -19.3200
            5   C5a C    21.2100  -18.6200
            6   N1b N    22.4000  -19.3200
            7   C1c C    23.5900  -18.6200
            8   C1c C    24.8500  -19.3200
            9   C1b C    26.0400  -18.6200
            10  N1y N    27.2300  -19.3200
            11  C1y C    28.4900  -18.6200
            12  C1x C    29.6800  -19.3200
            13  C8x C    17.5000  -20.7200
            14  C8x C    18.7600  -21.4200
            15  C8x C    19.9500  -20.7200
            16  O5a O    21.2100  -17.2200
            17  C1b C    23.5900  -17.2200
            18  S2a S    24.8500  -16.5200
            19  C8y C    24.8500  -15.1200
            20  C8x C    26.0400  -14.4200
            21  C8x C    26.0400  -13.0200
            22  C8x C    24.7800  -12.3200
            23  C8x C    23.5900  -13.0200
            24  C8x C    23.5900  -14.4200
            25  O1a O    24.8500  -20.7200
            26  C5a C    28.4900  -17.2200
            27  O5a O    27.2300  -16.5200
            28  N1b N    29.6800  -16.5200
            29  C1d C    30.8700  -17.2200
            30  C1a C    32.0600  -17.9200
            31  C1a C    31.5700  -16.0300
            32  C1a C    30.1700  -18.4800
            33  C1x C    27.2300  -20.7200
            34  C1y C    28.4900  -21.4200
            35  C1y C    29.6800  -20.7200
            36  C1x C    28.4900  -22.8200
            37  C1x C    29.6800  -23.5200
            38  C1x C    30.8700  -22.8200
            39  C1x C    30.8700  -21.4200
            40  C1a C    18.7600  -17.2200
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 2
            13   13  14 1
            14   14  15 2
            15   15   4 1
            16    5  16 2
            17    7  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26    8  25 1 #Up
            27   11  26 1 #Down
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   10  33 1
            35   33  34 1
            36   34  35 1
            37   12  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   35  39 1
            43    3  40 1
///
ENTRY       D08260                      Drug
NAME        Neomycin (INN);
            Fradiomycin;
            Neomycin;
            Kaomycine (TN)
FORMULA     C12H25N4O5R
SOURCE      Streptomyces Fradiae [TAX:1906]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C00384
            ATC code: A01AB08 A07AA01 B05CA09 D06AX04 J01GB05 R02AB01 S01AA03 S02AA07 S03AA01
            Chemical structure group: DG00003
            Product (DG00003): D01618<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     R: See Neomycin [CPD:C00384]
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1404-04-2
            PubChem: 96024948
            ChEBI: 7507
            NIKKAJI: J872I
ATOM        22
            1   R   R    20.5100  -18.6200
            2   O1a O    20.5800  -21.4200
            3   C1y C    21.8400  -20.7200
            4   C1y C    23.0300  -21.4200
            5   C1x C    24.2200  -20.7200
            6   C1y C    24.2200  -19.3200
            7   C1y C    23.0300  -18.6200
            8   C1y C    21.8400  -19.3200
            9   N1a N    23.0300  -22.8200
            10  N1a N    25.4100  -18.6200
            11  O2a O    23.0300  -17.2200
            12  C1y C    24.2200  -16.5200
            13  O2x O    25.4100  -17.2200
            14  C1y C    26.6000  -16.5200
            15  C1y C    26.6000  -15.1200
            16  C1y C    25.4100  -14.4200
            17  C1y C    24.2200  -15.1200
            18  C1b C    27.8600  -17.1500
            19  N1a N    27.8600  -18.5500
            20  N1a N    22.9600  -14.4200
            21  O1a O    25.4100  -13.0200
            22  O1a O    27.8600  -14.3500
BOND        23
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  12 1
            6    14  18 1 #Up
            7     3   2 1 #Down
            8    18  19 1
            9    17  20 1 #Down
            10   16  21 1 #Up
            11   15  22 1 #Down
            12    3   4 1
            13    4   5 1
            14    5   6 1
            15    6   7 1
            16    7   8 1
            17    8   3 1
            18    4   9 1 #Up
            19    6  10 1 #Up
            20    7  11 1 #Down
            21    8   1 1 #Up
            22   12  11 1 #Down
            23   12  13 1
///
ENTRY       D08261                      Drug
NAME        Neostigmine (BAN);
            Prostigmin (TN)
FORMULA     C12H19N2O2
EXACT_MASS  223.1447
MOL_WEIGHT  223.2915
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01719  Parasympathomimetic agent
REMARK      Same as: C07258
            ATC code: N07AA01 S01EB06
            Chemical structure group: DG00987
            Product (DG00987): D00995<JP> D00998<JP/US>
EFFICACY    Acetylcholinesterase inhibitor
COMMENT     Reversible cholinesterase inhibitor
            Physostigmine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 59-99-4
            PubChem: 96024949
            ChEBI: 7514
            LigandBox: D08261
            NIKKAJI: J4.797J
ATOM        16
            1   C8y C    23.9400  -17.9200
            2   C8x C    25.1300  -17.2200
            3   C8x C    23.9400  -19.3200
            4   O7a O    22.7500  -17.2200
            5   C8y C    26.3200  -17.9200
            6   C8x C    25.1300  -19.9500
            7   C7a C    21.5600  -17.9200
            8   C8x C    26.3200  -19.3200
            9   N1d N    27.5100  -17.2200 #+
            10  N1c N    20.3700  -17.2200
            11  O6a O    21.5600  -19.3200
            12  C1a C    29.1200  -16.3100
            13  C1a C    26.8800  -16.1700
            14  C1a C    28.2800  -18.4100
            15  C1a C    19.1800  -17.9200
            16  C1a C    20.3700  -15.8900
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1
///
ENTRY       D08262                      Drug
NAME        Mangafodipir (INN)
FORMULA     C22H24N4O14P2. 6H. Mn
EXACT_MASS  691.0614
MOL_WEIGHT  691.3776
REMARK      ATC code: V08CA05
            Chemical structure group: DG01185
EFFICACY    Diagnostic aid (paramagnetic)
COMMENT     MRI contrast agent
DBLINKS     CAS: 155319-91-8
            PubChem: 96024950
            LigandBox: D08262
ATOM        43
            1   C8y C    20.0900  -15.7500
            2   C8y C    18.8300  -16.4500
            3   C1b C    18.8300  -17.8500
            4   O1a O    21.2800  -16.5200 #-
            5   C8y C    20.0900  -14.3500
            6   N5x N    18.9000  -13.6500
            7   C8x C    17.6400  -14.3500
            8   C8y C    17.6400  -15.7500
            9   C1b C    19.9500  -21.0000
            10  N1c N    21.3500  -21.0000
            11  O6a O    20.2300  -18.2700 #-
            12  C6a C    19.2500  -19.8100
            13  C1b C    22.0500  -22.1900
            14  C1b C    23.4500  -22.1900
            15  O6a O    17.8500  -19.8100
            16  O6a O    23.1700  -21.0000 #-
            17  C6a C    25.5500  -21.0000
            18  C1b C    26.2500  -19.8100
            19  N1c N    25.5500  -18.5500
            20  C1b C    26.7400  -17.8500
            21  C8y C    26.7400  -16.4500
            22  C8y C    25.5500  -15.7500
            23  O6a O    26.2500  -22.1900
            24  O1a O    24.2900  -16.4500 #-
            25  C8y C    27.9300  -15.7500
            26  C8x C    27.9300  -14.3500
            27  N5x N    26.7400  -13.6500
            28  C8y C    25.5500  -14.3500
            29  C1a C    21.3500  -13.6500
            30  C1a C    24.2900  -13.6500
            31  C1b C    29.1200  -16.4500
            32  O2b O    30.3100  -15.7500
            33  P1b P    31.5000  -16.4500
            34  O1c O    32.7600  -17.1500
            35  C1b C    16.3800  -16.3800
            36  O2b O    15.1900  -15.6800
            37  P1b P    13.9300  -16.3800
            38  O1c O    12.7400  -17.0800
            39  O1c O    13.3000  -15.1200 #-
            40  O1c O    14.6300  -17.5700 #-
            41  O1c O    32.2000  -15.2600 #-
            42  O1c O    30.8000  -17.6400 #-
            43  Z   Mn   22.4000  -18.5500 #2+
BOND        43
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     1   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   2 2
            9     9  10 1
            10   11  12 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   12  15 2
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   17  23 2
            22   14  19 1
            23   22  24 1
            24   21  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   22  28 2
            29    3  10 1
            30    5  29 1
            31   28  30 1
            32   25  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 2
            36    8  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 2
            40   37  39 1
            41   37  40 1
            42   33  41 1
            43   33  42 1
BRACKET     1    30.3100  -22.5400   30.3100  -20.8600
            1    32.4100  -20.8600   32.4100  -22.5400
            1  6
  ORIGINAL  1   44
  REPEAT    1   45  46  47  48  49
///
ENTRY       D08263                      Drug
NAME        Magnesium pidolate;
            MAG 2 (TN)
FORMULA     C10H12MgN2O6
EXACT_MASS  280.0546
MOL_WEIGHT  280.5171
CLASS       Gastrointestinal agent
             DG01979  Magnesium containing preparation
REMARK      ATC code: A12CC08
EFFICACY    Replenisher (magnesium)
INTERACTION  
DBLINKS     CAS: 62003-27-4
            PubChem: 96024951
ATOM        19
            1   C5x C    14.4900  -15.2600
            2   C1x C    14.9100  -16.5900
            3   C1x C    16.3100  -16.5900
            4   C1y C    16.8000  -15.3300
            5   N1x N    15.6800  -14.4200
            6   O5x O    13.2300  -14.7700
            7   C7a C    18.0600  -14.7700
            8   O7a O    19.1800  -15.6800
            9   O6a O    18.0600  -13.3700
            10  Z   Mg   20.6500  -14.9800
            11  O7a O    22.4700  -14.2800
            12  C7a C    23.6600  -14.9800
            13  O6a O    23.6600  -16.3800
            14  C1y C    24.8500  -14.2800
            15  C1x C    25.2700  -12.8800
            16  N1x N    25.9700  -15.0500
            17  C5x C    27.0900  -14.2100
            18  C1x C    26.6700  -12.8800
            19  O5x O    28.4230  -14.6380
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    4   7 1 #Down
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   15  14 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   15  18 1
            19   14  12 1 #Down
            20   17  19 2
///
ENTRY       D08265                      Drug
NAME        Hydroquinine hydrobromide;
            inhibin (TN)
FORMULA     C20H26N2O2. HBr
EXACT_MASS  406.1256
MOL_WEIGHT  407.3446
REMARK      ATC code: M09AA01
            Chemical structure group: DG00788
EFFICACY    Antimalarial, Demelanizing, Muscle relaxant
DBLINKS     CAS: 85153-19-1
            PubChem: 96024952
            LigandBox: D08265
            NIKKAJI: J311.872J
ATOM        25
            1   C8y C    20.7900  -20.8600
            2   C8x C    20.7900  -22.2600
            3   C8x C    21.9800  -22.9600
            4   C8x C    21.9800  -20.1600
            5   C8y C    23.2400  -20.8600
            6   C8y C    23.2400  -22.2600
            7   N5x N    24.4300  -22.9600
            8   C8x C    25.6900  -22.3300
            9   C8x C    25.6900  -20.8600
            10  C8y C    24.4300  -20.1600
            11  C1c C    24.4300  -18.7600
            12  C1y C    25.6900  -18.0600
            13  O2a O    19.6000  -20.1600
            14  N1y N    27.1600  -17.2200
            15  C1x C    27.1600  -15.9600
            16  C1x C    28.7000  -18.0600
            17  C1y C    26.3900  -16.2400
            18  C1y C    26.4600  -15.2600
            19  C1x C    28.0000  -16.9400
            20  C1b C    25.9000  -13.9300
            21  C1x C    24.9900  -17.0800
            22  C1a C    26.7400  -12.8800
            23  C1a C    19.6000  -18.7600
            24  O1a O    23.2400  -18.0600
            25  X   Br   30.5900  -21.6300
BOND        27
            1     9  10 2
            2    10   5 1
            3    10  11 1
            4     1   2 1
            5    12  14 1
            6    11  12 1
            7     2   3 2
            8     3   6 1
            9     5   4 1
            10    4   1 2
            11    5   6 2
            12    6   7 1
            13   14  15 1
            14   14  16 1
            15   21  17 1
            16   15  18 1
            17   16  19 1
            18   18  20 1 #Up
            19   17  18 1
            20   17  19 1
            21    1  13 1
            22   12  21 1
            23    7   8 2
            24   20  22 1
            25   13  23 1
            26    8   9 1
            27   11  24 1 #Up
///
ENTRY       D08266                      Drug
NAME        Lactitol (NF/INN);
            Importal (TN);
            Pizensy (TN)
FORMULA     C12H24O11
EXACT_MASS  344.1319
MOL_WEIGHT  344.3124
REMARK      ATC code: A06AD12
            Chemical structure group: DG00074
            Product (DG00074): D08266<US> D02039<JP>
EFFICACY    Antihyperammonemic, Laxative, Pharmaceutic aid (sweetening)
COMMENT     Treatment of chronic idiopathic constipation (CIC).
DBLINKS     CAS: 585-86-4
            PubChem: 96024953
            ChEBI: 75323
            LigandBox: D08266
            NIKKAJI: J60.876I
ATOM        23
            1   C1y C    20.5701  -18.2612
            2   C1y C    20.5701  -19.6605
            3   C1y C    21.7595  -20.3602
            4   C1y C    22.9489  -19.6605
            5   C1y C    22.9489  -18.2612
            6   O2x O    21.7595  -17.5615
            7   C1b C    19.3107  -17.5615
            8   O1a O    24.2083  -20.3602
            9   O1a O    19.3107  -20.3602
            10  O1a O    21.7595  -21.7595
            11  O2a O    24.2083  -17.5615
            12  C1c C    24.1384  -16.1622
            13  C1c C    25.3978  -15.4625
            14  C1c C    26.5872  -16.1622
            15  C1b C    27.7766  -15.4625
            16  O1a O    28.9660  -16.1622
            17  C1c C    22.9489  -15.4625
            18  C1b C    21.7595  -16.1622
            19  O1a O    20.5701  -15.4625
            20  O1a O    25.3978  -14.0632
            21  O1a O    26.5872  -17.5615
            22  O1a O    22.9489  -14.0632
            23  O1a O    18.1131  -18.2796
BOND        23
            1     4   5 1
            2    12  11 1 #Down
            3     5   6 1
            4    12  13 1
            5     6   1 1
            6    13  14 1
            7    14  15 1
            8     1   7 1 #Up
            9    15  16 1
            10   12  17 1
            11    4   8 1 #Down
            12   17  18 1
            13    1   2 1
            14   18  19 1
            15    2   9 1 #Up
            16   13  20 1 #Down
            17    2   3 1
            18   14  21 1 #Down
            19    3  10 1 #Up
            20   17  22 1 #Up
            21    3   4 1
            22    5  11 1 #Up
            23    7  23 1
///
ENTRY       D08267                      Drug
NAME        Hydroquinine;
            Dihydroquinine;
            Neostrata (TN)
FORMULA     C20H26N2O2
EXACT_MASS  326.1994
MOL_WEIGHT  326.4326
REMARK      ATC code: M09AA01
            Chemical structure group: DG00788
EFFICACY    Antimalarial, Demelanizing, Muscle relaxant
DBLINKS     CAS: 522-66-7
            PubChem: 96024954
            PDB-CCD: 0BR
            LigandBox: D08267
            NIKKAJI: J6.625G
ATOM        24
            1   C8y C    20.8600  -20.8600
            2   C8x C    20.8600  -22.2600
            3   C8x C    22.0500  -22.9600
            4   C8x C    22.0500  -20.1600
            5   C8y C    23.3100  -20.8600
            6   C8y C    23.3100  -22.2600
            7   N5x N    24.5000  -22.9600
            8   C8x C    25.6900  -22.3300
            9   C8x C    25.6900  -20.8600
            10  C8y C    24.5000  -20.1600
            11  C1c C    24.5000  -18.7600
            12  C1y C    25.6900  -18.0600
            13  O2a O    19.6700  -20.1600
            14  N1y N    27.1600  -17.2200
            15  C1x C    27.1600  -15.9600
            16  C1x C    28.7000  -18.0600
            17  C1y C    26.3900  -16.2400
            18  C1y C    26.4600  -15.2600
            19  C1x C    28.0000  -16.9400
            20  C1b C    25.9000  -13.9300
            21  C1x C    24.9900  -17.0800
            22  C1a C    26.7400  -12.8800
            23  C1a C    19.6700  -18.7600
            24  O1a O    23.2847  -18.0649
BOND        27
            1     9  10 2
            2    10   5 1
            3    10  11 1
            4     1   2 1
            5    12  14 1
            6    11  12 1
            7     2   3 2
            8     3   6 1
            9     5   4 1
            10    4   1 2
            11    5   6 2
            12    6   7 1
            13   14  15 1
            14   14  16 1
            15   21  17 1
            16   15  18 1
            17   16  19 1
            18   18  20 1 #Up
            19   17  18 1
            20   17  19 1
            21    1  13 1
            22   12  21 1
            23    7   8 2
            24   20  22 1
            25   13  23 1
            26    8   9 1
            27   11  24 1 #Up
///
ENTRY       D08268                      Drug
NAME        Netilmicin (INN);
            Netira (TN)
FORMULA     C21H41N5O7
EXACT_MASS  475.3006
MOL_WEIGHT  475.5795
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C07657
            ATC code: J01GB07 S01AA23
            Chemical structure group: DG00609
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 56391-56-1
            PubChem: 96024955
            ChEBI: 7528
            LigandBox: D08268
            NIKKAJI: J236.025J
ATOM        33
            1   C1y C    24.1500  -18.1300
            2   C1y C    25.3400  -18.8300
            3   C1y C    24.1500  -16.7300
            4   O2a O    22.8900  -18.8300
            5   C1x C    26.5300  -18.1300
            6   N1b N    25.3400  -20.2300
            7   C1y C    25.3400  -16.0300
            8   O1a O    22.8900  -16.0300
            9   C1y C    21.7000  -19.5300
            10  C1y C    26.5300  -16.7300
            11  C1b C    26.5300  -20.9300
            12  O2a O    25.3400  -14.6300
            13  C1y C    21.7000  -20.9300
            14  O2x O    20.5100  -18.8300
            15  N1a N    27.8600  -16.3800
            16  C1a C    26.6000  -22.3300
            17  C1y C    26.6000  -13.9300
            18  C1y C    20.5100  -21.6300
            19  O1a O    22.8900  -21.6300
            20  C1x C    19.2500  -19.5300
            21  O2x O    27.7900  -14.6300
            22  C1y C    26.6000  -12.5300
            23  C1z C    19.2500  -20.9300
            24  N1b N    20.5100  -23.0300
            25  C2y C    28.9800  -13.9300
            26  C1x C    27.7900  -11.8300
            27  N1a N    25.4100  -11.8300
            28  C1a C    19.5300  -24.0100
            29  C2x C    28.9800  -12.5300
            30  C1b C    30.2400  -14.6300
            31  N1a N    30.2400  -16.0300
            32  C1a C    18.0600  -21.6300
            33  O1a O    18.0600  -20.2300
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   17  12 1 #Down
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1
            28   25  29 2
            29   25  30 1
            30   30  31 1
            31    7  10 1
            32   20  23 1
            33   26  29 1
            34   23  32 1
            35   23  33 1 #Up
///
ENTRY       D08269                      Drug
NAME        Nicametate (INN)
FORMULA     C12H18N2O2
EXACT_MASS  222.1368
MOL_WEIGHT  222.2835
REMARK      Chemical structure group: DG01515
EFFICACY    Vasodilator
COMMENT     Nicotinic acid derivative
DBLINKS     CAS: 3099-52-3
            PubChem: 96024956
            LigandBox: D08269
            NIKKAJI: J7.680E
ATOM        16
            1   C8x C    19.9500  -17.5700
            2   N5x N    18.6900  -18.2700
            3   C8x C    18.6900  -19.6700
            4   C8x C    19.9500  -20.3700
            5   C8x C    21.1400  -19.7400
            6   C8y C    21.1400  -18.3400
            7   C7a C    22.3300  -17.6400
            8   O7a O    23.5200  -18.3400
            9   C1b C    24.7800  -17.6400
            10  C1b C    25.9700  -18.3400
            11  N1c N    27.1600  -17.6400
            12  C1b C    28.3500  -18.3400
            13  C1a C    29.6100  -17.6400
            14  O6a O    22.3300  -16.2400
            15  C1b C    27.1600  -16.2400
            16  C1a C    28.3500  -15.5400
BOND        16
            1     4   5 1
            2    11  12 1
            3     5   6 2
            4    12  13 1
            5     6   1 1
            6     7  14 2
            7    11  15 1
            8     6   7 1
            9    15  16 1
            10    7   8 1
            11    1   2 2
            12    8   9 1
            13    2   3 1
            14    9  10 1
            15    3   4 2
            16   10  11 1
///
ENTRY       D08270                      Drug
NAME        Nicardipine (INN);
            Cardene (TN)
FORMULA     C26H29N3O6
EXACT_MASS  479.2056
MOL_WEIGHT  479.525
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07264
            ATC code: C08CA04
            Chemical structure group: DG00323
            Product (DG00323): D00617<JP/US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 55985-32-5
            PubChem: 96024957
            ChEBI: 7550
            LigandBox: D08270
            NIKKAJI: J11.098A
ATOM        35
            1   C1y C    20.5800  -16.3800
            2   C8y C    20.5800  -17.7800
            3   C2y C    21.7700  -15.6800
            4   C2y C    19.3900  -15.6800
            5   C8x C    21.8400  -18.4800
            6   C8x C    19.3900  -18.4800
            7   C2y C    21.7700  -14.3500
            8   C7a C    23.0300  -16.3800
            9   C2y C    19.3900  -14.3500
            10  C7a C    18.2000  -16.3800
            11  C8y C    21.8400  -19.8100
            12  C8x C    19.3900  -19.8800
            13  N1x N    20.5800  -13.6500
            14  C1a C    23.0300  -13.6500
            15  O7a O    24.2200  -15.6800
            16  O6a O    23.0300  -17.7800
            17  C1a C    18.2000  -13.6500
            18  O7a O    17.0100  -15.6800
            19  O6a O    18.2000  -17.7800
            20  C8x C    20.6500  -20.5100
            21  N2b N    23.0300  -20.5100 #+
            22  C1b C    25.4100  -16.3800
            23  C1a C    15.8200  -16.3800
            24  O3a O    24.5000  -19.6000
            25  O3a O    23.0300  -22.2600 #-
            26  C1b C    26.6000  -15.6800
            27  N1c N    27.7900  -16.3800
            28  C1b C    28.9800  -15.6800
            29  C1a C    27.7900  -17.7800
            30  C8y C    30.1700  -16.3800
            31  C8x C    30.1700  -17.7800
            32  C8x C    31.3600  -15.6800
            33  C8x C    31.3600  -18.4800
            34  C8x C    32.5500  -16.3800
            35  C8x C    32.5500  -17.7800
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35    9  13 1
            36   12  20 2
            37   34  35 1
///
ENTRY       D08271                      Drug
NAME        Nicergoline tartrate;
            Sermion (TN)
FORMULA     C24H26BrN3O3. (C4H6O6)x
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01964  Ergot alkaloid
              DG01963  Vasodilator, ergot alkaloid
REMARK      ATC code: C04AE02
            Chemical structure group: DG00283
            Product (DG00283): D01290<JP>
EFFICACY    Nootropic, Vasodilator, alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 32222-75-6
            PubChem: 96024958
            LigandBox: D08271
            NIKKAJI: J280.842K
ATOM        41
            1   C8x C    14.7000  -19.1100
            2   C8x C    14.7000  -20.5100
            3   C8y C    15.8900  -21.2100
            4   C8x C    15.9600  -18.4100
            5   C8y C    17.0800  -19.1100
            6   C8y C    17.0800  -20.5100
            7   C8y C    18.2700  -21.2100
            8   C1x C    19.4600  -20.5100
            9   C1z C    18.3400  -18.4800
            10  C1y C    19.4600  -19.1800
            11  N1y N    20.7200  -18.4800
            12  C1x C    20.7200  -17.1500
            13  C1y C    19.5300  -16.4500
            14  C1x C    18.3400  -17.0800
            15  C1a C    21.8400  -19.1800
            16  C1b C    19.5300  -15.0500
            17  O7a O    20.7200  -14.3500
            18  C7a C    21.9100  -15.0500
            19  C8y C    23.1000  -14.4200
            20  O6a O    21.9100  -16.4500
            21  C8x C    24.2900  -15.1200
            22  C8y C    25.4800  -14.4200
            23  C8x C    25.4800  -13.0900
            24  N5x N    24.3600  -12.3900
            25  C8x C    23.1000  -13.0200
            26  X   Br   26.6700  -15.1200
            27  O2a O    17.0800  -17.7800
            28  C1a C    17.0800  -16.3800
            29  N4y N    15.8900  -22.5400
            30  C8x C    18.2700  -22.5400
            31  C1a C    14.9100  -23.5200
            32  O6a O    27.1600  -19.8100
            33  C6a C    28.3724  -19.1100
            34  C1c C    29.5849  -19.8100
            35  C1c C    30.7973  -19.1100
            36  C6a C    32.0097  -19.8100
            37  O6a O    33.2222  -19.1100
            38  O1a O    29.5849  -21.2098
            39  O1a O    30.7973  -17.7100
            40  O6a O    28.3724  -17.7102
            41  O6a O    32.0097  -21.2099
BOND        44
            1    11  15 1
            2     6   7 1
            3    13  16 1 #Up
            4     7   8 1
            5    16  17 1
            6     8  10 1
            7    17  18 1
            8     9   5 1
            9    18  19 1
            10    5   4 2
            11   18  20 2
            12    4   1 1
            13    1   2 2
            14    2   3 1
            15    3   6 2
            16   19  21 2
            17   21  22 1
            18   22  23 2
            19   23  24 1
            20   24  25 2
            21   25  19 1
            22    9  10 1
            23   22  26 1
            24   10  11 1
            25    9  27 1 #Down
            26   11  12 1
            27   27  28 1
            28   12  13 1
            29   13  14 1
            30    3  29 1
            31   14   9 1
            32    7  30 2
            33   29  30 1
            34    5   6 1
            35   29  31 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   34  38 1 #Up
            42   35  39 1 #Up
            43   33  40 2
            44   36  41 2
BRACKET     1    25.6900  -22.3300   25.6900  -16.4500
            1    34.9300  -16.4500   34.9300  -22.3300
            1  x
  ORIGINAL  1   33  34  35  36  37  38  39  40  41  42
  REPEAT    1 
///
ENTRY       D08272                      Drug
NAME        Nicocodine (INN)
FORMULA     C24H24N2O4
EXACT_MASS  404.1736
MOL_WEIGHT  404.4584
EFFICACY    Antitussive
COMMENT     Opium alkaloid derivative
DBLINKS     CAS: 3688-66-2
            PubChem: 96024959
            LigandBox: D08272
ATOM        30
            1   C8y C    18.3470  -11.4531
            2   C8y C    18.3470  -12.7686
            3   C8y C    19.5241  -13.4610
            4   C8y C    20.6319  -12.7686
            5   C8x C    20.6319  -11.4531
            6   C8x C    19.5241  -10.7607
            7   C1z C    19.5241  -14.7765
            8   C1y C    20.6319  -15.4690
            9   C1y C    21.8090  -14.7765
            10  C1x C    21.8090  -13.4610
            11  C1y C    18.3470  -15.4690
            12  C1y C    18.3470  -16.7845
            13  C2x C    19.5241  -17.4769
            14  C2x C    20.6319  -16.7845
            15  O2x O    17.4468  -14.0841
            16  N1y N    22.9861  -15.4690
            17  O2a O    17.1699  -10.7607
            18  C1x C    20.4934  -13.8757
            19  C1x C    22.9169  -13.8764
            20  C1a C    23.6785  -16.5768
            21  C1a C    15.9650  -11.4433
            22  O7a O    17.1449  -17.4720
            23  C7a C    17.1449  -18.8569
            24  C8y C    15.9624  -19.5398
            25  O6a O    18.3650  -19.5614
            26  C8x C    14.7921  -18.8643
            27  N5x N    13.5928  -19.5568
            28  C8x C    13.5930  -20.9416
            29  C8x C    14.7634  -21.6172
            30  C8x C    15.9626  -20.9246
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16    8  14 1
            17    2  15 1
            18   11  15 1
            19    9  16 1 #Up
            20    1  17 1
            21    7  18 1 #Up
            22   16  19 1
            23   19  18 1
            24   16  20 1
            25   17  21 1
            26   12  22 1 #Down
            27   22  23 1
            28   23  24 1
            29   23  25 2
            30   24  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   29  30 2
            35   24  30 1
///
ENTRY       D08273                      Drug
NAME        Nicomorphine hydrochloride;
            Vilan (TN)
FORMULA     C29H25N3O5. HCl
EXACT_MASS  531.1561
MOL_WEIGHT  531.9868
CLASS       Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AA04
            Chemical structure group: DG00812
EFFICACY    Analgesic (narcotic)
COMMENT     Opium alkaloid
            Active form of prodrug: Morphine [DR:D08233]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 12040-41-4
            PubChem: 96024960
            LigandBox: D08273
            NIKKAJI: J311.608E
ATOM        38
            1   C1z C    28.6103  -17.8846
            2   C8y C    28.6103  -16.6221
            3   C1y C    29.8026  -18.5860
            4   C1y C    27.4881  -18.5158
            5   C1x C    29.8026  -17.2533
            6   C8y C    27.4881  -15.9908
            7   C8y C    29.8026  -15.9908
            8   C1y C    30.8547  -17.8846
            9   C2x C    29.8026  -19.8485
            10  O2x O    26.1554  -17.1832
            11  C1y C    27.4881  -19.8485
            12  C1x C    31.9769  -17.2533
            13  C8y C    27.4881  -14.6582
            14  C1x C    30.8547  -16.6922
            15  C8x C    29.8026  -14.6582
            16  N1y N    31.9769  -18.5860
            17  C2x C    28.6103  -20.5499
            18  O7a O    26.3658  -20.5499
            19  C8x C    28.6804  -14.0269
            20  O7a O    26.3658  -14.0269
            21  C1a C    33.3797  -18.5860
            22  C7a C    26.3658  -21.9526
            23  O6a O    27.6283  -22.6540
            24  C8y C    25.1735  -22.7242
            25  C8x C    23.9110  -22.0228
            26  N5x N    22.7888  -22.7242
            27  C8x C    22.7886  -24.1269
            28  C8x C    23.9811  -24.8283
            29  C8x C    25.1735  -24.1269
            30  C7a C    25.1735  -14.7283
            31  C8y C    23.9110  -14.0269
            32  O6a O    25.1735  -16.1311
            33  C8x C    23.9110  -12.6242
            34  C8x C    22.7186  -11.9228
            35  C8x C    21.5261  -12.6242
            36  N5x N    21.5263  -14.0971
            37  C8x C    22.7186  -14.7283
            38  X   Cl   32.7219  -24.5358
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1
            26   18  22 1
            27   22  23 2
            28   22  24 1
            29   24  25 1
            30   25  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   24  29 2
            35   20  30 1
            36   30  31 1
            37   30  32 2
            38   31  33 2
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   31  37 1
///
ENTRY       D08274                      Drug
NAME        Ethyl nicotinate;
            Nicotine acid ethyl ester;
            Mucotherm (TN)
FORMULA     C8H9NO2
EXACT_MASS  151.0633
MOL_WEIGHT  151.1626
EFFICACY    Supplement (vitamin B)
DBLINKS     CAS: 614-18-6
            PubChem: 96024961
            ChEBI: 192166
            LigandBox: D08274
            NIKKAJI: J27.971D
ATOM        11
            1   C8y C    25.1300  -18.3400
            2   C8x C    25.1300  -19.7400
            3   N5x N    23.8700  -20.4400
            4   C8x C    22.6800  -19.7400
            5   C8x C    22.6800  -18.3400
            6   C8x C    23.8700  -17.6400
            7   C7a C    26.3200  -17.6400
            8   O7a O    27.5100  -18.3400
            9   O6a O    26.3200  -16.2400
            10  C1b C    28.7000  -17.6400
            11  C1a C    29.9600  -18.3400
BOND        11
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
///
ENTRY       D08275                      Drug
NAME        Niflumic acid (INN);
            Niflugel (TN)
FORMULA     C13H9F3N2O2
EXACT_MASS  282.0616
MOL_WEIGHT  282.218
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      Same as: C13698
            ATC code: M01AX02 M02AA17
EFFICACY    Analgesic, Anti-inflammatory, COX-2 inhibitor
COMMENT     Anilinonicotinic acid derivative
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            CLCA [HSA:1179 9635 22802] [KO:K05027 K05028 K05030]
INTERACTION  
DBLINKS     CAS: 4394-00-7
            PubChem: 96024962
            ChEBI: 34888
            PDB-CCD: NFL
            LigandBox: D08275
            NIKKAJI: J9.623G
ATOM        20
            1   C8x C    21.0700  -17.9200
            2   C8y C    21.0700  -16.5200
            3   C8x C    19.8100  -15.8200
            4   C8y C    18.6200  -16.5200
            5   C8x C    18.6200  -17.9200
            6   C8x C    19.8100  -18.6200
            7   N1b N    17.4300  -15.8200
            8   C8y C    16.2400  -16.5200
            9   C8y C    14.9800  -15.8200
            10  C8x C    13.7900  -16.5200
            11  C8x C    13.7900  -17.9200
            12  C8x C    14.9800  -18.6200
            13  N5x N    16.2400  -17.9200
            14  C6a C    14.9800  -14.4200
            15  O6a O    16.2400  -13.7200
            16  O6a O    13.7900  -13.7200
            17  C1d C    22.2600  -15.8200
            18  X   F    22.9600  -17.0100
            19  X   F    21.5600  -14.6300
            20  X   F    23.4500  -15.1200
BOND        21
            1     5   6 2
            2     6   1 1
            3     8   9 2
            4     9  10 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13   8 1
            9     9  14 1
            10    4   7 1
            11   14  15 1
            12    1   2 2
            13   14  16 2
            14    7   8 1
            15    2  17 1
            16    2   3 1
            17   17  18 1
            18    3   4 2
            19   17  19 1
            20    4   5 1
            21   17  20 1
///
ENTRY       D08276                      Drug
NAME        Nimustine (INN)
FORMULA     C9H13ClN6O2
EXACT_MASS  272.0789
MOL_WEIGHT  272.6915
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01724  Nitrosourea
REMARK      ATC code: L01AD06
            Chemical structure group: DG00679
            Product (DG00679): D01059<JP>
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Nitrosourea
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 42471-28-3
            PubChem: 96024963
            ChEBI: 75270
            LigandBox: D08276
            NIKKAJI: J16.443G
ATOM        18
            1   C8y C    19.3200  -19.3200
            2   N5x N    19.3200  -17.9200
            3   C8y C    20.5800  -17.2200
            4   C8y C    21.7700  -17.9200
            5   C8x C    21.7700  -19.3200
            6   N5x N    20.5800  -20.0200
            7   C1a C    18.0600  -20.0200
            8   N1a N    20.5800  -15.8200
            9   C1b C    23.0300  -17.2200
            10  N1b N    24.2200  -17.9200
            11  C5a C    25.4100  -17.2200
            12  O5a O    25.4100  -15.8200
            13  N1c N    26.6700  -17.9200
            14  C1b C    27.8600  -17.2200
            15  C1b C    29.0500  -17.9200
            16  X   Cl   30.2400  -17.2900
            17  N2b N    26.6700  -19.3200
            18  O3a O    25.4100  -20.0200
BOND        18
            1     2   3 1
            2     9  10 1
            3     3   4 2
            4    10  11 1
            5     4   5 1
            6    11  12 2
            7     5   6 2
            8    11  13 1
            9     6   1 1
            10   13  14 1
            11   14  15 1
            12    1   7 1
            13   15  16 1
            14   13  17 1
            15    3   8 1
            16    1   2 2
            17    4   9 1
            18   17  18 2
///
ENTRY       D08277                      Drug
NAME        Turofexorate isopropyl (USAN/INN)
FORMULA     C25H24F2N2O3
EXACT_MASS  438.1755
MOL_WEIGHT  438.4665
EFFICACY    Antidyslipidemia, Farnesoid X receptor (FXR) agonist
COMMENT     Treatment of lipid disorders including hypertriglyceridemia and hypercholesterolemia
TARGET      NR1H4 (FXR) [HSA:9971] [KO:K08537]
DBLINKS     CAS: 629664-81-9
            PubChem: 96024964
            ChEBI: 177681
            PDB-CCD: 33Y
            LigandBox: D08277
ATOM        32
            1   C2x C    22.2600  -21.7700
            2   C2y C    23.5200  -21.2100
            3   C8y C    24.7800  -21.8400
            4   C8y C    25.0600  -23.1700
            5   N1y N    21.9100  -23.1700
            6   C1z C    24.2200  -24.2900
            7   C1x C    22.8200  -24.2900
            8   C7a C    23.5200  -19.8100
            9   O7a O    24.7800  -19.1100
            10  O6a O    22.3300  -19.1100
            11  C1c C    24.7800  -17.7100
            12  C1a C    25.9700  -17.0100
            13  C1a C    23.5900  -17.0100
            14  C8y C    19.5300  -23.1700
            15  C5a C    20.7200  -23.8700
            16  O5a O    20.7200  -25.2700
            17  C8x C    19.5414  -21.7700
            18  C8x C    18.3347  -21.0602
            19  C8y C    17.1166  -21.7503
            20  C8y C    17.1752  -23.1503
            21  C8x C    18.3119  -23.8601
            22  X   F    15.9264  -21.0897
            23  X   F    15.9379  -23.8705
            24  C8y C    26.4114  -23.3147
            25  C8y C    26.9667  -22.0741
            26  N4x N    25.9584  -21.1627
            27  C8x C    27.2321  -24.4489
            28  C8x C    28.6247  -24.3053
            29  C8x C    29.1800  -23.0647
            30  C8x C    28.3593  -21.9305
            31  C1a C    24.8461  -25.5422
            32  C1a C    23.6462  -25.5670
BOND        35
            1     3   4 2
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 2
            7     6   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   14  15 1
            15   15   5 1
            16   15  16 2
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   14  21 1
            23   19  22 1
            24   20  23 1
            25    4  24 1
            26   24  25 1
            27   25  26 1
            28    3  26 1
            29   24  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
            34    6  31 1
            35    6  32 1
///
ENTRY       D08278                      Drug
NAME        Nitroxinil (INN);
            Nitroxynil;
            Deldrax (TN);
            Trodax [veterynary] (TN)
FORMULA     C7H3IN2O3
EXACT_MASS  289.9188
MOL_WEIGHT  290.0148
EFFICACY    Anthelmintic
DBLINKS     CAS: 1689-89-0
            PubChem: 96024965
            LigandBox: D08278
ATOM        13
            1   C8y C    18.1300  -17.0100
            2   C8x C    18.1300  -18.4100
            3   C8y C    19.3424  -19.1100
            4   C8x C    20.5549  -18.4100
            5   C8y C    20.5549  -17.0100
            6   C8y C    19.3424  -16.3100
            7   O1a O    19.3424  -14.9102
            8   N2b N    21.7860  -16.2990 #+
            9   X   I    16.9176  -16.3100
            10  O3a O    22.9912  -16.9947 #-
            11  O3a O    21.7857  -14.9101
            12  C3b C    19.3424  -20.5098
            13  N3a N    19.3424  -21.9098
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     1   9 1
            10    8  10 1
            11    8  11 2
            12    3  12 1
            13   12  13 3
///
ENTRY       D08279                      Drug
NAME        Tozasertib (USAN)
FORMULA     C23H28N8OS
EXACT_MASS  464.2107
MOL_WEIGHT  464.5864
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01365
EFFICACY    Antineoplastic, Aurora kinase (serine/threonine kinase) inhibitor
TARGET      AURK [HSA:6790 9212 6795] [KO:K11481 K11479 K11480]
            BCR-ABL [HSA:25] [KO:K06619]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
INTERACTION  
DBLINKS     CAS: 639089-54-6
            PubChem: 96024966
            PDB-CCD: VX6
            LigandBox: D08279
ATOM        33
            1   C8x C    12.3900  -18.6200
            2   C8y C    12.3900  -20.0200
            3   C8x C    13.5800  -20.7200
            4   C8x C    14.8400  -20.0200
            5   C8y C    14.8400  -18.6200
            6   C8x C    13.5800  -17.9200
            7   S2a S    16.0300  -17.9200
            8   C8y C    17.2200  -18.6200
            9   N5x N    17.2200  -20.0200
            10  C8y C    18.4800  -20.7200
            11  C8x C    19.6700  -20.0200
            12  C8y C    19.6700  -18.6200
            13  N5x N    18.4800  -17.9200
            14  N1b N    20.8600  -17.9200
            15  C8y C    22.0500  -18.6200
            16  N1y N    18.4800  -22.1200
            17  C1x C    17.2900  -22.8200
            18  C1x C    17.2900  -24.2200
            19  N1y N    18.4800  -24.9200
            20  C1x C    19.6700  -24.2200
            21  C1x C    19.6700  -22.8200
            22  C1a C    18.4800  -26.3200
            23  N1b N    11.2000  -20.7200
            24  C5a C    10.0100  -20.0200
            25  C1y C     8.8200  -20.7200
            26  O5a O    10.0100  -18.6200
            27  C1x C     7.4395  -20.7056
            28  C1x C     8.1367  -21.9197
            29  N5x N    22.4782  -19.9529
            30  N4x N    23.8783  -19.9575
            31  C8y C    24.3153  -18.6274
            32  C8x C    23.1853  -17.8008
            33  C1a C    25.6273  -18.2057
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    2  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   27  28 1
            30   28  25 1
            31   25  27 1
            32   15  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   15  32 1
            37   31  33 1
///
ENTRY       D08280                      Drug
NAME        Nizofenone (INN)
FORMULA     C21H21ClN4O3
EXACT_MASS  412.1302
MOL_WEIGHT  412.8694
REMARK      ATC code: N06BX10
            Chemical structure group: DG00980
EFFICACY    Nootropic, Vasodilator (cerebral)
COMMENT     thromboxane A2 (TXA2) biosynthesis inhibitor
DBLINKS     CAS: 54533-85-6
            PubChem: 96024967
            LigandBox: D08280
            NIKKAJI: J11.942C
ATOM        29
            1   C1b C    28.7201  -16.5565
            2   N1c N    29.9076  -15.8579
            3   C8y C    27.4628  -15.8579
            4   N4y N    26.4151  -16.6962
            5   C8y C    26.4149  -18.0933
            6   N5x N    27.0436  -14.5307
            7   C8x C    25.6465  -14.5307
            8   C8x C    25.2274  -15.8579
            9   C1b C    29.9076  -14.4608
            10  C1b C    31.0952  -16.5565
            11  C1a C    31.0952  -13.7623
            12  C1a C    32.3525  -15.8579
            13  C8x C    20.3376  -18.7918
            14  C8x C    20.3376  -20.1889
            15  C8x C    21.5950  -20.8874
            16  C8y C    21.5950  -18.0933
            17  C8y C    22.7825  -18.7918
            18  C8x C    22.7825  -20.1889
            19  C5a C    23.9700  -18.0933
            20  C8y C    25.2274  -18.7918
            21  C8x C    25.2274  -20.1889
            22  C8y C    26.4149  -20.8874
            23  C8x C    27.6723  -20.1889
            24  C8x C    27.6025  -18.7918
            25  O5a O    23.9699  -16.6962
            26  N2b N    26.4149  -22.2845 #+
            27  O3a O    25.0876  -23.1230 #-
            28  O3a O    27.6025  -22.9830
            29  X   Cl   21.5950  -16.6962
BOND        31
            1     9  11 1
            2     1   2 1
            3    10  12 1
            4     1   3 1
            5     4   5 1
            6     4   3 1
            7     3   6 2
            8     6   7 1
            9     7   8 2
            10    8   4 1
            11   20  19 1
            12   19  17 1
            13   17  16 2
            14   16  13 1
            15   13  14 2
            16   14  15 1
            17   15  18 2
            18   20  21 2
            19   21  22 1
            20   22  23 2
            21   23  24 1
            22   24   5 2
            23    5  20 1
            24   17  18 1
            25   19  25 2
            26   22  26 1
            27    2   9 1
            28   26  27 1
            29   26  28 2
            30    2  10 1
            31   16  29 1
///
ENTRY       D08281                      Drug
NAME        Nomegestrol acetate (USAN);
            Lutenyl (TN)
FORMULA     C23H30O4
EXACT_MASS  370.2144
MOL_WEIGHT  370.4819
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      ATC code: G03DB04
            Chemical structure group: DG00468
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin, pregradiene derivative
            Prevention of pregnancy in women who elect to use a hormonal contraceptive as a method of contraception
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 58652-20-3
            PubChem: 96024968
            LigandBox: D08281
            NIKKAJI: J296.996C
ATOM        27
            1   C1z C    26.4600  -16.5900
            2   C1y C    26.4600  -17.9200
            3   C1x C    28.8400  -17.9200
            4   C1x C    28.8400  -16.5900
            5   C1z C    27.6500  -15.8900
            6   C1x C    25.2700  -15.8900
            7   C1x C    24.0800  -16.5900
            8   C1y C    24.0800  -17.9200
            9   C1y C    25.2700  -18.6200
            10  C1y C    22.9600  -18.6200
            11  C2y C    22.9600  -20.0200
            12  C2y C    24.0800  -20.6500
            13  C2x C    25.2700  -20.0200
            14  C1x C    21.8400  -17.9200
            15  C1x C    20.6500  -18.6200
            16  C5x C    20.6500  -20.0200
            17  C2x C    21.8400  -20.6500
            18  C1a C    26.4600  -15.1900
            19  C5a C    27.6500  -14.4900
            20  C1a C    26.4600  -13.7900
            21  O7a O    28.8400  -15.1900
            22  C1a C    24.0800  -22.0500
            23  O5x O    19.4600  -20.7200
            24  O5a O    28.8400  -13.7900
            25  C7a C    30.0581  -15.8801
            26  C1a C    31.2395  -15.1850
            27  O6a O    30.0698  -17.2894
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  11 2
            21    1  18 1 #Up
            22    5  19 1 #Up
            23   19  20 1
            24    5  21 1 #Down
            25   12  22 1
            26   16  23 2
            27   19  24 2
            28   21  25 1
            29   25  26 1
            30   25  27 2
///
ENTRY       D08282                      Drug
NAME        Nonivamide (INN);
            Nonanoic acid vanillylamide;
            Hansaplast (TN)
FORMULA     C17H27NO3
EXACT_MASS  293.1991
MOL_WEIGHT  293.4012
EFFICACY    Analgesic (topical), Anti-inflammatory, Transient receptor potential (TRP) channel agonist
COMMENT     Capsaicin [DR:D00250] synthetic analog
TARGET      TRPV1 [HSA:7442] [KO:K05222]
DBLINKS     CAS: 2444-46-4
            PubChem: 96024969
            LigandBox: D08282
            NIKKAJI: J7.575B
ATOM        21
            1   C8y C    19.6688  -18.3388
            2   C8y C    19.6688  -19.7387
            3   C8x C    20.8811  -20.4386
            4   C8x C    22.0935  -19.7387
            5   C8y C    22.0935  -18.3388
            6   C8x C    20.8811  -17.6389
            7   O2a O    18.4565  -17.6389
            8   O1a O    18.4565  -20.4386
            9   C1b C    23.3309  -17.6389
            10  N1b N    24.5433  -18.3388
            11  C5a C    25.7556  -17.6389
            12  C1b C    26.9679  -18.3388
            13  C1b C    28.1803  -17.6389
            14  C1b C    29.3926  -18.3388
            15  C1b C    30.6050  -17.6389
            16  C1b C    31.8174  -18.3388
            17  C1b C    33.0297  -17.6389
            18  C1b C    34.2421  -18.3388
            19  C1a C    35.4544  -17.6389
            20  O5a O    25.7556  -16.2390
            21  C1a C    17.2613  -18.3291
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   11  20 2
            21    7  21 1
///
ENTRY       D08283                      Drug
NAME        Nordazepam (INN);
            Calmday (TN)
FORMULA     C15H11ClN2O
EXACT_MASS  270.056
MOL_WEIGHT  270.7136
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG01914  Anxiolytics, benzodiazepine derivatives
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07486
            ATC code: N05BA16
EFFICACY    Antianxiety
COMMENT     Benzodiazepine derivative
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1088-11-5
            PubChem: 96024970
            ChEBI: 111762
            LigandBox: D08283
            NIKKAJI: J7.250H
ATOM        19
            1   C2y C    25.6900  -16.7300
            2   C8y C    24.8500  -15.6100
            3   C8y C    25.2000  -14.2800
            4   N1x N    26.4600  -13.7200
            5   N2x N    27.0900  -16.7300
            6   C5x C    27.7200  -14.3500
            7   C1x C    28.0000  -15.6800
            8   C8x C    24.2200  -13.3000
            9   C8x C    22.8200  -13.7200
            10  C8y C    22.5400  -15.0500
            11  C8x C    23.5200  -16.0300
            12  O5x O    28.7700  -13.3700
            13  X   Cl   21.1400  -15.4700
            14  C8y C    25.0600  -17.9900
            15  C8x C    23.6600  -17.9900
            16  C8x C    22.9600  -19.2500
            17  C8x C    23.6600  -20.3700
            18  C8x C    25.0600  -20.3700
            19  C8x C    25.7600  -19.2500
BOND        21
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
///
ENTRY       D08284                      Drug
NAME        Norepinephrine hydrochoride;
            (-)-Noradrenaline hydrochloride;
            Arterenol (TN)
FORMULA     C8H11NO3. HCl
EXACT_MASS  205.0506
MOL_WEIGHT  205.6388
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      ATC code: C01CA03
            Chemical structure group: DG00212
            Product (DG00212): D00076<JP> D05206<US>
EFFICACY    Antihypotensive, Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 329-56-6
            PubChem: 96024971
            LigandBox: D08284
ATOM        13
            1   C8y C    24.2200  -17.9200
            2   C8x C    24.2200  -19.3200
            3   C8x C    22.9600  -17.2200
            4   C1c C    25.4100  -17.2200
            5   C8x C    22.9600  -20.0200
            6   C8y C    21.7700  -17.9200
            7   C1b C    26.6000  -17.9200
            8   O1a O    25.4100  -15.8200
            9   C8y C    21.7700  -19.3200
            10  N1a N    27.7900  -17.2200
            11  O1a O    20.5800  -20.0200
            12  O1a O    20.5800  -17.2200
            13  X   Cl   30.3100  -19.5300
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    6  12 1
///
ENTRY       D08285                      Drug
NAME        Norethisterone enantate;
            Noristerat (TN)
FORMULA     C27H38O3
EXACT_MASS  410.2821
MOL_WEIGHT  410.5888
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C14486
            ATC code: G03AC01 G03DC02
            Chemical structure group: DG00456
            Product (DG00456): D00182<JP/US> D00953<US>
EFFICACY    Contraceptive, Progesterone receptor agonist
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 3836-23-5
            PubChem: 96024972
            ChEBI: 34894
            LigandBox: D08285
            NIKKAJI: J59.376A
ATOM        30
            1   C1z C    23.5200  -17.9200
            2   C1z C    24.6400  -17.2900
            3   C1y C    23.4500  -19.3200
            4   C1x C    22.3300  -17.2900
            5   C1a C    23.4500  -16.5900
            6   C1x C    25.8300  -17.9900
            7   O7a O    24.6400  -15.8900
            8   C3b C    25.8300  -16.5900
            9   C1y C    22.2600  -20.0200
            10  C1x C    25.8300  -19.3200
            11  C1x C    21.1400  -17.9200
            12  C7a C    24.6400  -14.5600
            13  C3a C    27.0200  -15.8900
            14  C1y C    21.1400  -19.3200
            15  C1x C    22.2600  -21.3500
            16  C1b C    25.8300  -13.8600
            17  O6a O    23.4500  -13.8600
            18  C1y C    19.9500  -20.0200
            19  C1x C    21.0700  -22.0500
            20  C2y C    19.9500  -21.3500
            21  C1x C    18.7600  -19.3200
            22  C2x C    18.7600  -22.0500
            23  C1x C    17.5700  -20.0200
            24  C5x C    17.5700  -21.3500
            25  O5x O    16.3800  -22.0500
            26  C1b C    27.0900  -14.5600
            27  C1b C    28.2800  -13.8600
            28  C1b C    29.4700  -14.5600
            29  C1b C    30.7300  -13.8600
            30  C1a C    31.9200  -14.5600
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    7  12 1
            12    8  13 3
            13    9  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 2
            25    6  10 1
            26   11  14 1
            27   19  20 1
            28   23  24 1
            29   16  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
///
ENTRY       D08286                      Drug
NAME        Norfenefrine (INN)
FORMULA     C8H11NO2
EXACT_MASS  153.079
MOL_WEIGHT  153.1784
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: C01CA05
            Chemical structure group: DG00214
EFFICACY    Cardiotonic
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 536-21-0
            PubChem: 96024973
            LigandBox: D08286
            NIKKAJI: J6.350I
ATOM        11
            1   C8y C    13.5100  -27.2300
            2   C8x C    13.5100  -28.6300
            3   C8x C    14.7224  -29.3300
            4   C8x C    15.9349  -28.6300
            5   C8y C    15.9349  -27.2300
            6   C8x C    14.7224  -26.5300
            7   C1c C    17.1660  -26.5190
            8   C1b C    18.3712  -27.2147
            9   O1a O    17.1657  -25.1301
            10  N1a N    19.5535  -26.5319
            11  O1a O    12.2976  -26.5300
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11    1  11 1
///
ENTRY       D08287                      Drug
NAME        Norfloxacin nicotinate;
            Quinabic soluble powder (TN) [veterinary]
FORMULA     C16H18FN3O3. C6H5NO2
EXACT_MASS  442.1652
MOL_WEIGHT  442.4402
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      ATC code: J01MA06 S01AE02
            Chemical structure group: DG00620
            Product (DG00620): D00210<JP>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP1A2 [HSA:1544]
DBLINKS     CAS: 118803-81-9
            PubChem: 96024974
            LigandBox: D08287
ATOM        32
            1   C8y C    24.7100  -18.2700
            2   C8y C    24.7100  -16.8700
            3   N4y N    25.9700  -18.9700
            4   C8x C    23.5200  -18.9700
            5   C8y C    25.9700  -16.1700
            6   C8x C    23.5200  -16.1700
            7   C8x C    27.1600  -18.2700
            8   C1b C    25.9700  -20.3700
            9   C8y C    22.2600  -18.2700
            10  C8y C    27.1600  -16.8700
            11  O5x O    25.9700  -14.7700
            12  C8y C    22.2600  -16.8700
            13  C1a C    24.7100  -21.0700
            14  N1y N    21.0700  -18.9700
            15  C6a C    28.4200  -16.1700
            16  X   F    21.0700  -16.2400
            17  C1x C    19.8800  -18.2700
            18  C1x C    21.0700  -20.3700
            19  O6a O    29.6100  -16.8700
            20  O6a O    28.4200  -14.7700
            21  C1x C    18.6900  -18.9700
            22  C1x C    19.8800  -21.0700
            23  N1x N    18.6900  -20.3700
            24  C8x C    32.6200  -17.2900
            25  C8x C    32.6200  -18.6900
            26  N5x N    33.8324  -19.3900
            27  C8x C    35.0449  -18.6900
            28  C8y C    35.0449  -17.2900
            29  C8x C    33.8324  -16.5900
            30  C6a C    36.2760  -16.5790
            31  O6a O    37.4812  -17.2747
            32  O6a O    36.2757  -15.1901
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   28  30 1
            33   30  31 1
            34   30  32 2
///
ENTRY       D08288                      Drug
NAME        Nortriptyline (INN);
            Nortrilen (TN)
FORMULA     C19H21N
EXACT_MASS  263.1674
MOL_WEIGHT  263.3767
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07274
            ATC code: N06AA10
            Chemical structure group: DG00935
            Product (DG00935): D00816<JP/US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 72-69-5
            PubChem: 96024975
            ChEBI: 7640
            PDB-CCD: 21B
            LigandBox: D08288
            NIKKAJI: J5.253A
ATOM        20
            1   C1x C    22.9600  -20.5100
            2   C8y C    22.0500  -19.3900
            3   C8y C    22.4000  -17.9900
            4   C2y C    23.6600  -17.4300
            5   C1x C    24.4300  -20.5100
            6   C8y C    24.9900  -18.0600
            7   C8y C    25.2700  -19.3900
            8   C8x C    21.4200  -17.0100
            9   C8x C    20.0900  -17.4300
            10  C8x C    19.7400  -18.7600
            11  C8x C    20.7200  -19.7400
            12  C8x C    26.6000  -19.8800
            13  C8x C    27.6500  -18.9000
            14  C8x C    27.3700  -17.5700
            15  C8x C    26.0400  -17.1500
            16  C2b C    23.6600  -16.0300
            17  C1b C    24.9200  -15.4000
            18  C1b C    26.1100  -16.1000
            19  N1b N    27.3000  -15.4000
            20  C1a C    28.5600  -16.1000
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       D08289                      Drug
NAME        Octenidine (INN)
FORMULA     C36H62N4
EXACT_MASS  550.4974
MOL_WEIGHT  550.9043
REMARK      ATC code: R02AA21
            Chemical structure group: DG01888
EFFICACY    Antiseptic, Disinfectant
DBLINKS     CAS: 71251-02-0
            PubChem: 96024976
            LigandBox: D08289
            NIKKAJI: J19.055A
ATOM        40
            1   C1a C    14.9100  -14.5600
            2   C1b C    16.1000  -15.2600
            3   C1b C    17.2900  -14.5600
            4   C1b C    18.4800  -15.2600
            5   C1b C    19.6700  -14.5600
            6   C1b C    20.8600  -15.2600
            7   C1b C    22.0500  -14.5600
            8   C1b C    23.2400  -15.2600
            9   N2b N    24.4300  -14.5600
            10  C8y C    25.6200  -15.2600
            11  C8x C    25.6200  -16.6600
            12  C8x C    26.8800  -17.3600
            13  N4y N    28.0700  -16.6600
            14  C8x C    28.0700  -15.2600
            15  C8x C    26.8800  -14.5600
            16  C1b C    29.2600  -17.3600
            17  C1b C    30.4500  -16.6600
            18  C1b C    31.6400  -17.3600
            19  C1b C    32.8300  -16.6600
            20  C1b C    34.0200  -17.3600
            21  C1b C    34.0200  -18.7600
            22  C1b C    32.7600  -19.3900
            23  C1b C    31.5700  -18.6900
            24  C1b C    30.3100  -19.3200
            25  C1b C    29.1200  -18.6200
            26  N4y N    27.8600  -19.2500
            27  C8x C    26.6700  -18.5500
            28  C8x C    25.4100  -19.1800
            29  C8y C    25.4100  -20.5800
            30  C8x C    26.6000  -21.3500
            31  C8x C    27.8600  -20.6500
            32  N2b N    24.1500  -21.2100
            33  C1b C    22.9600  -20.5100
            34  C1b C    21.7000  -21.1400
            35  C1b C    20.5100  -20.4400
            36  C1b C    19.2500  -21.0700
            37  C1b C    18.0600  -20.3700
            38  C1b C    16.8000  -21.0000
            39  C1b C    15.6100  -20.3000
            40  C1a C    14.3500  -20.9300
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   29  32 2
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
///
ENTRY       D08290                      Drug
NAME        Oblimersen (INN)
FORMULA     C172H221N62O91P17S17
EXACT_MASS  5680.5363
MOL_WEIGHT  5684.6149
REMARK      ATC code: L01XX36
            Chemical structure group: DG00728
EFFICACY    Antineoplastic, Translation inhibitor, Bcl-2 inhibitor
COMMENT     Antisense oligonucleotide
            Cytostatic, cytostaticum
TARGET      BCL2 [HSA:596] [KO:K02161] (mRNA)
INTERACTION  
DBLINKS     PubChem: 96024977
///
ENTRY       D08291                      Drug
NAME        Ofloxacin hydrochloride;
            Tarivid (TN)
FORMULA     C18H20FN3O4. xHCl
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: J01MA01 S01AE01 S02AA16
            Chemical structure group: DG00616
            Product (DG00616): D00453<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 118120-51-7
            PubChem: 96024978
            LigandBox: D08291
ATOM        27
            1   C8y C    25.4100  -18.2700
            2   C8y C    24.2200  -18.9700
            3   C8y C    25.4100  -16.8700
            4   N4y N    26.6000  -18.9700
            5   C8y C    22.9600  -18.2700
            6   O2x O    24.2200  -20.3700
            7   C8y C    26.6000  -16.1700
            8   C8x C    24.2200  -16.1700
            9   C8x C    27.8600  -18.2700
            10  C1y C    26.6000  -20.3700
            11  N1y N    21.7700  -18.9700
            12  C8y C    22.9600  -16.8700
            13  C1x C    25.4100  -21.0700
            14  C8y C    27.8600  -16.8700
            15  O5x O    26.6000  -14.7700
            16  C1a C    27.8600  -21.0700
            17  C1x C    20.5800  -18.2700
            18  C1x C    21.7700  -20.3700
            19  X   F    21.7700  -16.1700
            20  C6a C    29.0500  -16.1700
            21  C1x C    19.3200  -18.9700
            22  C1x C    20.5800  -21.0700
            23  O6a O    29.0500  -14.7700
            24  O6a O    30.2400  -16.8700
            25  N1y N    19.3200  -20.3700
            26  C1a C    18.1300  -21.0700
            27  X   Cl   33.5300  -20.3700
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1
BRACKET     1    31.9900  -21.1400   31.9900  -19.3900
            1    34.5800  -19.3900   34.5800  -21.1400
            1  x
  ORIGINAL  1   27
  REPEAT    1 
///
ENTRY       D08292                      Drug
NAME        Olaquindox (INN);
            Olaquindox [veterinary] (TN)
FORMULA     C12H13N3O4
EXACT_MASS  263.0906
MOL_WEIGHT  263.2493
EFFICACY    Antibacterial (veterinary)
COMMENT     Quinoxalin
            DNA synthesis inhibitor
DBLINKS     CAS: 23696-28-8
            PubChem: 96024979
            ChEBI: 177538
            LigandBox: D08292
ATOM        19
            1   C8x C    18.7095  -17.2395
            2   C8x C    18.7095  -18.6413
            3   C8x C    19.9235  -19.3422
            4   C8y C    21.1376  -18.6413
            5   C8y C    21.1376  -17.2395
            6   C8x C    19.9235  -16.5386
            7   N5y N    22.3515  -19.3422 #+
            8   C8y C    23.5655  -18.6413
            9   C8y C    23.5655  -17.2395
            10  N5y N    22.3515  -16.5386 #+
            11  O3a O    22.3512  -20.7198 #-
            12  O3a O    22.3518  -15.1202 #-
            13  C1a C    24.7867  -19.3466
            14  C5a C    24.8024  -16.5200
            15  N1b N    26.0149  -17.2200
            16  C1b C    27.2273  -16.5200
            17  C1b C    28.4397  -17.2200
            18  O1a O    29.6522  -16.5200
            19  O5a O    24.8002  -15.1201
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13   10  12 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  19 2
///
ENTRY       D08293                      Drug
NAME        Olopatadine (INN)
FORMULA     C21H23NO3
EXACT_MASS  337.1678
MOL_WEIGHT  337.4122
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07789
            ATC code: R01AC08 S01GX09
            Chemical structure group: DG01039
            Product (DG01039): D01192<JP/US>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Loratadine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 113806-05-6
            PubChem: 96024980
            ChEBI: 7769
            LigandBox: D08293
            NIKKAJI: J485.528K
ATOM        25
            1   O2x O    19.4571  -20.5498
            2   C8y C    18.6155  -19.4276
            3   C8y C    18.8961  -18.0250
            4   C2y C    20.1585  -17.4639
            5   C1x C    20.8598  -20.5498
            6   C8y C    21.4209  -18.0951
            7   C8y C    21.7014  -19.4978
            8   C8x C    17.9141  -17.0430
            9   C8y C    16.5816  -17.4639
            10  C8x C    16.2309  -18.7965
            11  C8x C    17.2128  -19.7783
            12  C8x C    23.1041  -19.9185
            13  C8x C    24.0860  -18.9367
            14  C8x C    23.8054  -17.6041
            15  C8x C    22.4729  -17.1834
            16  C2b C    20.1585  -16.0612
            17  C1b C    15.5295  -16.4821
            18  C6a C    14.1970  -16.9028
            19  O6a O    13.2151  -15.9210
            20  O6a O    13.8464  -18.2354
            21  C1b C    18.9665  -15.3438
            22  C1b C    18.9665  -13.9446
            23  N1c N    17.7547  -13.2450
            24  C1a C    16.5641  -13.9322
            25  C1a C    17.7546  -11.8241
BOND        27
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   16  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
///
ENTRY       D08294                      Drug
NAME        Olprinone (INN)
FORMULA     C14H10N4O
EXACT_MASS  250.0855
MOL_WEIGHT  250.2554
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01757  Amrinone type cardiotonic
             DG01507  Phosphodiesterase III inhibitor
              DG01757  Amrinone type cardiotonic
REMARK      Chemical structure group: DG01396
            Product (DG01396): D02042<JP>
EFFICACY    Cardiotonic, Phosphodiesterase 3 inhibitor
COMMENT     Amrinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
INTERACTION  
DBLINKS     CAS: 106730-54-5
            PubChem: 96024981
            LigandBox: D08294
            NIKKAJI: J395.965A
ATOM        19
            1   C8y C    20.9300  -17.6400
            2   C8y C    20.9300  -19.0400
            3   N4x N    22.1200  -19.7400
            4   C8y C    23.3100  -19.0400
            5   C8y C    23.3100  -17.6400
            6   C8x C    22.1200  -16.9400
            7   O5x O    19.6700  -19.7400
            8   C1a C    24.5700  -19.7400
            9   C3b C    19.6700  -16.9400
            10  N3a N    18.4800  -16.2400
            11  C8y C    24.5700  -16.9400
            12  C8x C    25.7600  -17.6400
            13  N4y N    26.9500  -16.9400
            14  C8y C    26.9500  -15.5400
            15  C8x C    25.7600  -14.8400
            16  C8x C    24.5700  -15.5400
            17  C8x C    28.2800  -17.3600
            18  C8x C    29.1200  -16.2400
            19  N5x N    28.2800  -15.1200
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     1   9 1
            10    9  10 3
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
///
ENTRY       D08295                      Drug
NAME        Olsalazine (INN)
FORMULA     C14H10N2O6
EXACT_MASS  302.0539
MOL_WEIGHT  302.239
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Same as: C07323
            ATC code: A07EC03
            Chemical structure group: DG00099
            Product (DG00099): D00727<US>
EFFICACY    Anti-inflammatory (gastrointestinal)
COMMENT     Salicylic acid derivative
INTERACTION  
DBLINKS     CAS: 15722-48-2
            PubChem: 96024982
            ChEBI: 7770
            PDB-CCD: JBC
            LigandBox: D08295
            NIKKAJI: J227.692E
ATOM        22
            1   C8y C    26.0400  -18.2700
            2   C8x C    26.0400  -19.6700
            3   N2b N    24.8500  -17.5700
            4   C8x C    27.3000  -17.5700
            5   C8y C    27.2300  -20.3700
            6   N2b N    23.6600  -18.2700
            7   C8x C    28.4900  -18.3400
            8   C8y C    28.4900  -19.6700
            9   C6a C    27.2300  -21.7700
            10  C8y C    22.4000  -17.5700
            11  O1a O    29.6100  -20.4400
            12  O6a O    28.3500  -22.5400
            13  O6a O    25.9700  -22.4700
            14  C8x C    22.4000  -16.1700
            15  C8x C    21.2100  -18.2700
            16  C8y C    21.2100  -15.4700
            17  C8x C    20.0200  -17.5700
            18  C8y C    20.0200  -16.1700
            19  C6a C    21.2100  -14.0700
            20  O1a O    18.7600  -15.4700
            21  O6a O    20.0200  -13.3700
            22  O6a O    22.4000  -13.3700
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22    7   8 2
            23   17  18 2
///
ENTRY       D08296                      Drug
NAME        Omoconazole (INN)
FORMULA     C20H17Cl3N2O2
EXACT_MASS  422.0356
MOL_WEIGHT  423.7202
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC13 G01AF16
            Chemical structure group: DG00369
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 74512-12-2
            PubChem: 96024983
            LigandBox: D08296
            NIKKAJI: J33.171F
ATOM        27
            1   C8y C    22.3453  -16.9503
            2   C2c C    22.3453  -15.5495
            3   C8y C    21.0846  -17.6506
            4   C8x C    23.5359  -17.6506
            5   O2a O    21.0846  -14.7791
            6   C8x C    21.0846  -19.0514
            7   X   Cl   19.8939  -16.9503
            8   C8x C    23.5359  -19.0514
            9   C1b C    19.8939  -15.5495
            10  C8y C    22.3453  -19.7518
            11  X   Cl   22.3453  -21.1526
            12  C1b C    18.7033  -14.8491
            13  O2a O    17.4426  -15.5495
            14  C8y C    16.2519  -14.8491
            15  C8x C    16.2519  -13.4483
            16  C8x C    15.0613  -12.7479
            17  C8y C    13.8706  -13.4483
            18  C8x C    13.8706  -14.8491
            19  C8x C    15.0613  -15.5495
            20  X   Cl   12.6099  -12.7479
            21  C2c C    23.4659  -14.8491
            22  N4y N    23.4659  -13.4483
            23  C1a C    24.6565  -15.5495
            24  C8x C    24.5865  -12.6079
            25  C8x C    24.1662  -11.2771
            26  N5x N    22.7655  -11.2771
            27  C8x C    22.3452  -12.6079
BOND        29
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     3   7 1
            5    14  15 2
            6    15  16 1
            7    16  17 2
            8    17  18 1
            9    18  19 2
            10   19  14 1
            11    4   8 2
            12   17  20 1
            13    5   9 1
            14    2  21 2
            15    6  10 2
            16   10  11 1
            17    8  10 1
            18    9  12 1
            19   21  22 1
            20   21  23 1
            21   12  13 1
            22    1   2 1
            23   13  14 1
            24    1   3 2
            25   22  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
///
ENTRY       D08297                      Drug
NAME        Opipramol (INN);
            Opipramol dura (TN)
FORMULA     C23H29N3O
EXACT_MASS  363.2311
MOL_WEIGHT  363.4959
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
             DG01560  Sigma receptor agonist
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: N06AA05
            Chemical structure group: DG00930
EFFICACY    Antidepressant
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            SIGMAR1 [HSA:10280] [KO:K20719]
INTERACTION  
DBLINKS     CAS: 315-72-0
            PubChem: 96024984
            LigandBox: D08297
            NIKKAJI: J8.634G
ATOM        27
            1   C2x C    20.4400  -21.5600
            2   C8y C    19.6000  -20.4400
            3   C8y C    19.8800  -19.0400
            4   N1y N    21.1400  -18.4800
            5   C2x C    21.8400  -21.5600
            6   C8y C    22.4000  -19.1100
            7   C8y C    22.7500  -20.5100
            8   C8x C    18.9000  -18.0600
            9   C8x C    17.5700  -18.4800
            10  C8x C    17.2200  -19.8100
            11  C8x C    18.2000  -20.7900
            12  C8x C    24.0800  -20.9300
            13  C8x C    25.1300  -19.9500
            14  C8x C    24.7800  -18.6200
            15  C8x C    23.4500  -18.2000
            16  C1b C    21.1400  -17.0800
            17  C1b C    22.3300  -16.4500
            18  C1b C    23.5200  -17.1500
            19  N1y N    24.7800  -16.4500
            20  C1x C    25.9700  -17.1500
            21  C1x C    27.2300  -16.5200
            22  N1y N    27.2300  -15.1200
            23  C1x C    25.9700  -14.3500
            24  C1x C    24.7800  -15.0500
            25  C1b C    28.4200  -14.4200
            26  C1b C    29.6100  -15.1200
            27  O1a O    30.8700  -14.4200
BOND        30
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       D08298                      Drug
NAME        Orazamide (INN);
            Carbaica (TN)
FORMULA     C5H4N2O4. C4H6N4O. 2H2O
EXACT_MASS  318.0924
MOL_WEIGHT  318.2435
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 60104-30-5
            PubChem: 96024985
            LigandBox: D08298
ATOM        22
            1   C8y C    19.4266  -17.3225
            2   C8x C    18.2344  -18.0239
            3   N4x N    20.6189  -18.0239
            4   C6a C    19.4266  -15.9199
            5   C8y C    18.2344  -19.4265
            6   C8y C    20.6189  -19.4265
            7   O6a O    20.6189  -15.2186
            8   O6a O    18.2344  -15.2186
            9   N4x N    19.4266  -20.1278
            10  O5x O    16.9720  -20.1278
            11  O5x O    21.8812  -20.1278
            12  C8x C    26.7203  -18.3745
            13  N5x N    27.1411  -19.6369
            14  C8y C    28.5437  -19.6369
            15  C8y C    28.9645  -18.3044
            16  N4x N    27.7723  -17.4628
            17  N1a N    29.4555  -20.6889
            18  C5a C    30.2970  -17.8135
            19  N1a N    31.3490  -18.7252
            20  O5a O    30.5074  -16.4108
            21  O0  O    37.2400  -19.8100
            22  O0  O    37.2400  -19.8100
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6   9 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   12  16 1
            17   14  17 1
            18   15  18 1
            19   18  19 1
            20   18  20 2
BRACKET     1    35.2800  -20.4400   35.2800  -18.6900
            1    37.8700  -18.6900   37.8700  -20.4400
            1  2
  ORIGINAL  1   21
  REPEAT    1   22
///
ENTRY       D08299                      Drug
NAME        Orbifloxacin (USP/INN);
            Orbax [veterinary] (TN)
FORMULA     C19H20F3N3O3
EXACT_MASS  395.1457
MOL_WEIGHT  395.3756
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial (veterinary), Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 113617-63-3
            PubChem: 96024986
            ChEBI: 183823
            LigandBox: D08299
            NIKKAJI: J323.323E
ATOM        28
            1   C8y C    22.4000  -16.6600
            2   C8y C    22.4000  -18.0600
            3   C8y C    23.5900  -18.7600
            4   C8y C    24.8500  -18.0600
            5   C8y C    24.8500  -16.6600
            6   C8y C    23.5900  -15.9600
            7   N4y N    26.0400  -18.7600
            8   C8x C    27.2300  -18.0600
            9   C8y C    27.2300  -16.6600
            10  C8y C    26.0400  -15.9600
            11  N1y N    21.2100  -18.7600
            12  C1x C    20.0200  -18.0600
            13  C1y C    18.7600  -18.7600
            14  N1x N    18.7600  -20.1600
            15  C1y C    19.9500  -20.8600
            16  C1x C    21.2100  -20.1600
            17  X   F    21.2100  -15.9600
            18  O5x O    26.0400  -14.5600
            19  C6a C    28.4200  -15.9600
            20  O6a O    29.6100  -16.6600
            21  O6a O    28.4200  -14.5600
            22  C1y C    26.0400  -20.1600
            23  C1x C    26.7400  -21.3500
            24  C1x C    25.3400  -21.3500
            25  C1a C    19.9328  -22.2599
            26  C1a C    17.5534  -18.0500
            27  X   F    23.5728  -20.1599
            28  X   F    23.5728  -14.5601
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
            28   15  25 1 #Up
            29   13  26 1 #Up
            30    3  27 1
            31    6  28 1
///
ENTRY       D08300                      Drug
NAME        Orciprenaline (INN);
            Metaproterenol
FORMULA     C11H17NO3
EXACT_MASS  211.1208
MOL_WEIGHT  211.2576
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Same as: C07144
            ATC code: R03AB03 R03CB03
            Chemical structure group: DG01044
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 586-06-1
            PubChem: 96024987
            ChEBI: 6792 82719
            LigandBox: D08300
            NIKKAJI: J6.736I
ATOM        15
            1   C8y C    22.8900  -18.6200
            2   C8x C    21.7000  -19.3200
            3   C8x C    22.8900  -17.2200
            4   C1c C    24.1500  -19.3200
            5   C8y C    20.5100  -18.6200
            6   C8y C    21.7000  -16.5200
            7   C1b C    25.3400  -18.6200
            8   O1a O    24.1500  -20.7200
            9   C8x C    20.5100  -17.2200
            10  O1a O    19.3200  -19.3200
            11  O1a O    21.7000  -15.1200
            12  N1b N    26.5300  -19.3200
            13  C1c C    27.7900  -18.6200
            14  C1a C    28.9800  -19.3200
            15  C1a C    27.7900  -17.2200
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15    6   9 1
///
ENTRY       D08301                      Drug
NAME        Ormeloxifene (INN);
            Centron (TN)
FORMULA     C30H35NO3
EXACT_MASS  457.2617
MOL_WEIGHT  457.6038
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
REMARK      ATC code: G03XC04
EFFICACY    Contraceptive, Selective estrogen receptor modulator (SERM)
COMMENT     Clomifene, tamoxifen derivative
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 31477-60-8
            PubChem: 96024988
            LigandBox: D08301
ATOM        34
            1   C8y C    15.1900  -20.3000
            2   C8x C    15.1900  -21.7000
            3   C8x C    16.4024  -22.4000
            4   C8y C    17.6149  -21.7000
            5   C8x C    17.6149  -20.3000
            6   C8x C    16.4024  -19.6000
            7   O2a O    18.8460  -22.4110
            8   C1b C    20.0512  -21.7153
            9   C1b C    21.2335  -22.3981
            10  N1y N    22.4275  -21.7088
            11  C1x C    23.7490  -22.0745
            12  C1x C    24.5088  -20.9329
            13  C1x C    23.6578  -19.8575
            14  C1x C    22.3721  -20.3345
            15  C1y C    13.9776  -19.6000
            16  C1y C    13.9776  -18.2002
            17  C1z C    12.7651  -17.5002
            18  O2x O    11.5527  -18.2002
            19  C8y C    11.5527  -19.6000
            20  C8y C    12.7651  -20.3000
            21  C8x C    10.3403  -20.3000
            22  C8y C    10.3403  -21.7000
            23  C8x C    11.5527  -22.4000
            24  C8x C    12.7651  -21.7000
            25  O2a O     9.1427  -22.3915
            26  C1a C     7.9544  -21.7055
            27  C8y C    15.2068  -17.4903
            28  C8x C    16.4108  -18.1854
            29  C8x C    17.6232  -17.4854
            30  C8x C    17.6231  -16.0854
            31  C8x C    16.4192  -15.3903
            32  C8x C    15.2068  -16.0903
            33  C1a C    11.7752  -16.5102
            34  C1a C    13.7551  -16.5102
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   15   1 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   20  24 2
            28   22  25 1
            29   25  26 1
            30   16  27 1 #Down
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   17  33 1
            38   17  34 1
///
ENTRY       D08302                      Drug
NAME        Ornithine (INN)
FORMULA     C5H12N2O2
EXACT_MASS  132.0899
MOL_WEIGHT  132.161
REMARK      Same as: C00077
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 70-26-8
            PubChem: 96024989
            ChEBI: 15729
            PDB-CCD: ORN
            LigandBox: D08302
            NIKKAJI: J9.177D
ATOM        9
            1   C1c C    25.1554  -18.5821
            2   C6a C    23.9495  -17.9437
            3   C1b C    26.3612  -17.9437
            4   N1a N    25.1554  -20.1425
            5   O6a O    22.7437  -18.6530
            6   O6a O    23.9495  -16.5251
            7   C1b C    27.5670  -18.5821
            8   C1b C    28.7728  -17.9437
            9   N1a N    29.9787  -18.5821
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       D08303            Mixture   Drug
NAME        Ornithine aspartate;
            Hepa-Merz (TN)
FORMULA     C4H7NO4. C5H12N2O2
EXACT_MASS  265.1274
MOL_WEIGHT  265.2637
COMPONENT   Ornithine [DR:D08302], L-Aspartic acid [DR:D00013]
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 3230-94-2
            PubChem: 96024990
            LigandBox: D08303
ATOM        18
            1   C1c C    16.8856  -23.1123
            2   C6a C    15.6948  -22.4819
            3   C1b C    18.1465  -22.4819
            4   N1a N    16.8856  -24.7234
            5   O6a O    14.5040  -23.1824
            6   O6a O    15.6948  -21.0810
            7   C1b C    19.3373  -23.1123
            8   C1b C    20.5281  -22.4819
            9   N1a N    21.7189  -23.1123
            10  O6a O    26.6222  -23.0423
            11  C6a C    27.8355  -22.3418
            12  C1c C    29.0488  -23.0423
            13  C1b C    30.2620  -22.3418
            14  C6a C    31.4752  -23.0423
            15  O6a O    32.6886  -22.3418
            16  O6a O    27.8355  -20.9411
            17  O6a O    31.4752  -24.4431
            18  N1a N    29.0488  -24.4430
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   11  16 2
            15   14  17 2
            16   12  18 1 #Down
///
ENTRY       D08304                      Drug
NAME        Orotic acid calcium salt;
            Calciumorotat (TN)
FORMULA     (C5H3N2O4)2. Ca
EXACT_MASS  349.9812
MOL_WEIGHT  350.2546
EFFICACY    Hepatoprotectant, Uricosuric
COMMENT     See Orotic acid [DR:D00055]
DBLINKS     CAS: 22454-86-0
            PubChem: 96024991
            LigandBox: D08304
ATOM        23
            1   C6a C    15.1200  -23.2400
            2   O6a O    16.3100  -23.9400 #-
            3   C8y C    13.9300  -23.9400
            4   O6a O    15.1200  -21.8400
            5   C8x C    12.7400  -23.2400
            6   C8y C    11.4800  -23.9400
            7   N4x N    11.4800  -25.3400
            8   C8y C    12.6700  -26.0400
            9   N4x N    13.9300  -25.3400
            10  O5x O    10.2900  -23.2400
            11  O5x O    12.6700  -27.4400
            12  C6a C    22.1200  -23.3100
            13  O6a O    20.9300  -24.0100 #-
            14  C8y C    23.3100  -24.0100
            15  O6a O    22.1200  -21.9100
            16  C8x C    24.5000  -23.3100
            17  C8y C    25.7600  -24.0100
            18  N4x N    25.7600  -25.4100
            19  C8y C    24.5700  -26.1100
            20  N4x N    23.3100  -25.4100
            21  O5x O    26.9500  -23.3100
            22  O5x O    24.5700  -27.5100
            23  Z   Ca   18.2492  -22.5435 #2+
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 2
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     3   9 1
            10    6  10 2
            11    8  11 2
            12   12  13 1
            13   12  14 1
            14   12  15 2
            15   14  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  20 1
            21   17  21 2
            22   19  22 2
///
ENTRY       D08305                      Drug
NAME        Orphenadrine (INN);
            Mialgin (TN)
FORMULA     C18H23NO
EXACT_MASS  269.178
MOL_WEIGHT  269.3813
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
            Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      Same as: C07935
            Chemical structure group: DG01252
            Product (DG01252): D00774<US>
EFFICACY    Skeletal muscle relaxant, Muscarinic acetylcholine receptor antagonist, H1 receptor antagonist
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906 116443 116444] [KO:K05208 K05209 K05210 K05211 K05212 K05213 K05214]
            HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 83-98-7
            PubChem: 96024992
            ChEBI: 7789
            LigandBox: D08305
            NIKKAJI: J4.888G
ATOM        20
            1   C1a C    19.3200  -19.3200
            2   N1c N    20.5100  -18.6200
            3   C1b C    21.7700  -19.3200
            4   C1b C    22.9600  -18.6200
            5   O2a O    24.1500  -19.3200
            6   C1c C    25.4100  -18.6200
            7   C8y C    26.6000  -19.3200
            8   C8y C    25.4100  -17.2200
            9   C8x C    26.6000  -16.5200
            10  C8x C    26.6000  -15.1200
            11  C8x C    25.3400  -14.4200
            12  C8x C    24.1500  -15.1200
            13  C8y C    24.1500  -16.5200
            14  C8x C    26.6000  -20.7200
            15  C8x C    27.7900  -21.4200
            16  C8x C    29.0500  -20.7200
            17  C8x C    29.0500  -19.3200
            18  C8x C    27.7900  -18.6200
            19  C1a C    22.9600  -17.2200
            20  C1a C    20.5100  -17.2200
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    7  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19    7  18 2
            20   13  19 1
            21    2  20 1
///
ENTRY       D08306                      Drug
NAME        Oseltamivir (INN);
            Agucort (TN)
FORMULA     C16H28N2O4
EXACT_MASS  312.2049
MOL_WEIGHT  312.4045
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Same as: C08092
            ATC code: J05AH02
            Chemical structure group: DG00665
            Product (DG00665): D00900<JP/US>
EFFICACY    Antiviral, Neuraminidase inhibitor
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
DBLINKS     CAS: 196618-13-0
            PubChem: 96024993
            ChEBI: 7798
            LigandBox: D08306
            NIKKAJI: J871.765F
ATOM        22
            1   C1x C    20.8600  -15.5400
            2   C1y C    20.8600  -16.9400
            3   C1y C    22.0500  -17.6400
            4   C1y C    23.3100  -16.9400
            5   C2x C    23.3100  -15.5400
            6   C2y C    22.0500  -14.8400
            7   N1b N    22.0500  -19.0400
            8   C5a C    20.8600  -19.7400
            9   O5a O    19.6700  -19.0400
            10  C1a C    20.8600  -21.1400
            11  N1a N    19.6700  -17.6400
            12  O2a O    24.5000  -17.6400
            13  C1c C    25.7600  -16.9400
            14  C1b C    26.9500  -17.6400
            15  C1a C    28.1400  -16.9400
            16  C1b C    25.7600  -15.5400
            17  C1a C    26.9500  -14.8400
            18  C7a C    22.0500  -13.4400
            19  O6a O    20.8600  -12.7400
            20  O7a O    23.2400  -12.7400
            21  C1b C    24.4300  -13.4400
            22  C1a C    25.6200  -12.7400
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1 #Down
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11    2  11 1 #Up
            12    4  12 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 1
            18    6  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       D08307                      Drug
NAME        Oxacillin (INN);
            Oxacilina (TN)
FORMULA     C19H19N3O5S
EXACT_MASS  401.1045
MOL_WEIGHT  401.4363
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01779  beta-Lactamase resistant penicillin
REMARK      Same as: C07334
            ATC code: J01CF04
            Chemical structure group: DG00542
            Product (DG00542): D00929<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 66-79-5
            PubChem: 96024994
            ChEBI: 7809
            LigandBox: D08307
            NIKKAJI: J4.514D
ATOM        28
            1   C1y C    24.9200  -17.2900
            2   C5x C    24.9200  -18.6900
            3   N1y N    26.3200  -18.6900
            4   C1y C    26.3200  -17.2900
            5   C1y C    27.6500  -19.1100
            6   C1z C    28.4900  -17.9900
            7   S2x S    27.6500  -16.8700
            8   C1a C    29.4700  -18.9700
            9   C1a C    29.4700  -17.0100
            10  C6a C    28.1400  -20.4400
            11  O6a O    29.5400  -20.4400
            12  O6a O    27.3000  -21.5600
            13  N1b N    23.7300  -16.5900
            14  C5a C    22.5400  -17.2900
            15  O5x O    23.7300  -19.3900
            16  O5a O    22.5400  -18.6900
            17  C8y C    21.2800  -16.5900
            18  C8y C    21.2800  -15.1900
            19  O2x O    19.9500  -14.7700
            20  N5x N    19.1800  -15.8900
            21  C8y C    19.9500  -17.0100
            22  C1a C    22.4000  -14.3500
            23  C8y C    19.9500  -18.4100
            24  C8x C    18.7600  -19.1800
            25  C8x C    18.7600  -20.5800
            26  C8x C    19.9500  -21.2800
            27  C8x C    21.2100  -20.5800
            28  C8x C    21.2100  -19.1800
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D08308                      Drug
NAME        Oxedrine tartrate;
            Dacryoboraline (TN)
FORMULA     (C9H13NO2)2. C4H6O6
EXACT_MASS  484.2057
MOL_WEIGHT  484.4969
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
REMARK      ATC code: C01CA08 S01GA06
            Chemical structure group: DG00217
EFFICACY    Antihypotensive, Sympathomimetic
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 16589-24-5
            PubChem: 96024995
            LigandBox: D08308
            NIKKAJI: J321.121E
ATOM        34
            1   C8x C    16.2400  -17.9200
            2   C8y C    16.2400  -19.3200
            3   C8x C    17.4300  -20.0200
            4   C8x C    18.6200  -19.3200
            5   C8y C    18.6200  -17.9200
            6   C8x C    17.4300  -17.2200
            7   O1a O    15.0500  -20.0200
            8   C1c C    19.8800  -17.2200
            9   C1b C    21.0700  -17.9200
            10  N1b N    22.3300  -17.2200
            11  C1a C    23.5200  -17.9200
            12  O1a O    19.8800  -15.8200
            13  O6a O    27.3700  -18.4100
            14  C6a C    28.5824  -17.7100
            15  C1c C    29.7949  -18.4100
            16  C1c C    31.0073  -17.7100
            17  C6a C    32.2197  -18.4100
            18  O6a O    33.4322  -17.7100
            19  O6a O    28.5824  -16.3102
            20  O6a O    32.2197  -19.8099
            21  O1a O    29.7949  -19.8098
            22  O1a O    31.0073  -16.3100
            23  C8x C    16.2400  -17.9200
            24  C8y C    16.2400  -19.3200
            25  C8x C    17.4300  -20.0200
            26  C8x C    18.6200  -19.3200
            27  C8y C    18.6200  -17.9200
            28  C8x C    17.4300  -17.2200
            29  C1c C    19.8800  -17.2200
            30  C1b C    21.0700  -17.9200
            31  N1b N    22.3300  -17.2200
            32  C1a C    23.5200  -17.9200
            33  O1a O    19.8800  -15.8200
            34  O1a O    15.0500  -20.0200
BOND        33
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  18 1
            6    14  19 2
            7    17  20 2
            8    15  21 1 #Up
            9    16  22 1 #Up
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    2   7 1
            17    5   8 1
            18    8   9 1
            19    9  10 1
            20   10  11 1
            21    8  12 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   27  28 2
            27   23  28 1
            28   24  34 1
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   29  33 1
BRACKET     1    13.1600  -21.1400   13.1600  -14.7000
            1    25.2700  -14.7000   25.2700  -21.1400
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  12   7
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34
///
ENTRY       D08309                      Drug
NAME        Oxedrine hydrochloride;
            Ocuton (TN)
FORMULA     C9H13NO2. HCl
EXACT_MASS  203.0713
MOL_WEIGHT  203.666
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
REMARK      ATC code: C01CA08 S01GA06
            Chemical structure group: DG00217
EFFICACY    Antihypotensive, Sympathomimetic
COMMENT     Phenethylamine derivative
INTERACTION  
DBLINKS     CAS: 5985-28-4
            PubChem: 96024996
            LigandBox: D08309
            NIKKAJI: J231.217D
ATOM        13
            1   C8x C    21.1400  -17.9200
            2   C8y C    21.1400  -19.3200
            3   C8x C    22.3300  -20.0200
            4   C8x C    23.5200  -19.3200
            5   C8y C    23.5200  -17.9200
            6   C8x C    22.3300  -17.2200
            7   O1a O    19.9500  -20.0200
            8   C1c C    24.7800  -17.2200
            9   C1b C    25.9700  -17.9200
            10  N1b N    27.2300  -17.2200
            11  C1a C    28.4200  -17.9200
            12  O1a O    24.7800  -15.8200
            13  X   Cl   32.5500  -17.9900
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    8  12 1
///
ENTRY       D08310                      Drug
NAME        Oxeladin (INN)
FORMULA     C20H33NO3
EXACT_MASS  335.246
MOL_WEIGHT  335.4809
REMARK      ATC code: R05DB09
            Chemical structure group: DG01086
EFFICACY    Antitussive
DBLINKS     CAS: 468-61-1
            PubChem: 96024997
            LigandBox: D08310
            NIKKAJI: J5.923D
ATOM        24
            1   C8y C    13.1841  -15.8427
            2   C1d C    14.3757  -16.5436
            3   C7a C    15.6373  -15.8427
            4   O7a O    16.8288  -16.5436
            5   C1b C    18.0204  -15.8427
            6   C1b C    19.2820  -16.5436
            7   O2a O    20.4735  -15.8427
            8   C1b C    21.6650  -16.5436
            9   C1b C    22.8566  -15.8427
            10  N1c N    24.1182  -16.5436
            11  C1b C    25.3097  -15.8427
            12  O6a O    15.6373  -14.4409
            13  C1b C    15.6373  -17.2445
            14  C1b C    13.1841  -17.2445
            15  C1a C    13.1841  -18.6463
            16  C1a C    15.6373  -18.6463
            17  C8x C    13.1842  -14.4409
            18  C8x C    11.9926  -13.7400
            19  C8x C    10.8010  -14.4409
            20  C8x C    10.8010  -15.8427
            21  C8x C    11.9926  -16.5436
            22  C1a C    26.5013  -16.5436
            23  C1b C    24.1182  -17.9454
            24  C1a C    25.3097  -18.6463
BOND        24
            1     9  10 1
            2     1  17 2
            3    17  18 1
            4    18  19 2
            5    19  20 1
            6    20  21 2
            7    21   1 1
            8     4   5 1
            9    11  22 1
            10   10  11 1
            11   10  23 1
            12   23  24 1
            13    3  12 2
            14    5   6 1
            15    2  13 1
            16    2   3 1
            17    2  14 1
            18    6   7 1
            19   14  15 1
            20   13  16 1
            21    7   8 1
            22    3   4 1
            23    8   9 1
            24    1   2 1
///
ENTRY       D08311                      Drug
NAME        Oxetacaine hydrochloride;
            Emoren (TN)
FORMULA     C28H41N3O3. HCl
EXACT_MASS  503.2915
MOL_WEIGHT  504.1044
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      ATC code: C05AD06
            Chemical structure group: DG00299
            Product (DG00299): D01152<JP>
EFFICACY    Anesthetic (local), Anti-ulcerative
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 13930-31-9
            PubChem: 96024998
            LigandBox: D08311
            NIKKAJI: J281.135I
ATOM        35
            1   N1c N    14.8996  -16.2290
            2   C1b C    13.5123  -16.2290
            3   C1b C    15.5933  -14.8416
            4   C5a C    17.0499  -14.8416
            5   N1c N    17.6742  -13.6624
            6   C1d C    18.9922  -13.6624
            7   C1a C    16.9111  -12.3442
            8   C1b C    19.6859  -12.4832
            9   C1a C    18.9920  -15.1885
            10  C1a C    20.1714  -14.3561
            11  C8y C    21.0732  -12.4832
            12  C8x C    21.7669  -13.7318
            13  C8x C    23.1542  -13.7318
            14  C8x C    23.8479  -12.5526
            15  C8x C    23.1542  -11.3039
            16  C8x C    21.7669  -11.3039
            17  C1b C    12.8880  -15.0497
            18  O1a O    11.5007  -15.0497
            19  C1b C    15.5933  -17.6163
            20  C5a C    16.9806  -17.6163
            21  N1c N    17.6742  -18.7955
            22  C1d C    18.9922  -18.7955
            23  C1b C    19.6859  -19.9747
            24  C1a C    16.7720  -20.0443
            25  C1a C    18.9922  -16.9920
            26  C1a C    20.1714  -18.1019
            27  C8y C    21.0732  -19.9747
            28  C8x C    21.7669  -21.1540
            29  C8x C    23.1542  -21.1540
            30  C8x C    23.7786  -19.9747
            31  C8x C    23.0848  -18.7955
            32  C8x C    21.7669  -18.7955
            33  O5a O    17.9517  -15.6740
            34  O5a O    17.8824  -16.7839
            35  X   Cl   25.8595  -16.7146
BOND        35
            1     2  17 1
            2     6   9 1
            3    17  18 1
            4     4   5 1
            5     1  19 1
            6     6  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10    8  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14    1   2 1
            15   21  24 1
            16    5   7 1
            17   22  25 1
            18    3   4 1
            19   22  26 1
            20    6   8 1
            21   23  27 1
            22   11  12 2
            23   12  13 1
            24   13  14 2
            25   14  15 1
            26   15  16 2
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   32  27 1
            33   16  11 1
            34    4  33 2
            35   20  34 2
///
ENTRY       D08312                      Drug
NAME        Oxetorone (INN)
FORMULA     C21H21NO2
EXACT_MASS  319.1572
MOL_WEIGHT  319.3969
REMARK      ATC code: N02CX06
            Chemical structure group: DG00844
EFFICACY    Antimigraine
DBLINKS     CAS: 26020-55-3
            PubChem: 96024999
            ChEBI: 177820
            LigandBox: D08312
            NIKKAJI: J19.993A
ATOM        24
            1   C8y C    26.1800  -19.9500
            2   O2x O    25.2700  -21.0700
            3   C1x C    23.8700  -21.0700
            4   C8y C    23.0300  -20.0200
            5   C8y C    25.8300  -18.5500
            6   C8y C    23.3100  -18.6200
            7   C2y C    24.5700  -17.9900
            8   C8x C    27.5100  -20.3700
            9   C8x C    28.4900  -19.3900
            10  C8x C    28.2100  -17.9900
            11  C8x C    26.8100  -17.6400
            12  C2b C    24.5700  -16.5900
            13  C1b C    25.8300  -15.8900
            14  C1b C    27.0200  -16.6600
            15  N1c N    28.2800  -16.0300
            16  C1a C    29.4000  -16.7300
            17  C1a C    28.2800  -14.6300
            18  O2x O    22.0500  -17.9200
            19  C8y C    21.0000  -18.9000
            20  C8y C    21.6300  -20.0200
            21  C8x C    19.6000  -18.9000
            22  C8x C    18.9000  -20.0900
            23  C8x C    19.6000  -21.2800
            24  C8x C    21.0000  -21.2800
BOND        27
            1     3   4 1
            2     1   5 1
            3     2   3 1
            4     5   7 1
            5     1   2 1
            6     6   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    5  11 2
            12    7  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18    4   6 2
            19    6  18 1
            20   18  19 1
            21   19  20 1
            22    4  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  20 2
///
ENTRY       D08313                      Drug
NAME        Oxiconazole (INN)
FORMULA     C18H13Cl4N3O
EXACT_MASS  426.9813
MOL_WEIGHT  429.1273
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08074
            ATC code: D01AC11 G01AF17
            Chemical structure group: DG00367
            Product (DG00367): D00885<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 64211-45-6
            PubChem: 96025000
            ChEBI: 7825
            LigandBox: D08313
            NIKKAJI: J19.579K
ATOM        26
            1   C2c C    25.3400  -17.9200
            2   C8y C    26.6000  -17.2900
            3   C1b C    24.1500  -17.2200
            4   N2b N    25.3400  -19.3200
            5   C8y C    27.7900  -17.9900
            6   C8x C    26.6000  -15.8900
            7   N4y N    24.1500  -15.8200
            8   O2a O    24.1500  -20.0200
            9   C8x C    29.0500  -17.2900
            10  X   Cl   27.7900  -19.3900
            11  C8x C    27.8600  -15.1900
            12  C8x C    25.2700  -15.0500
            13  C8x C    23.0300  -15.0500
            14  C1b C    22.9600  -19.3200
            15  C8y C    29.0500  -15.8900
            16  C8x C    24.8500  -13.7200
            17  N5x N    23.4500  -13.7200
            18  C8y C    21.7000  -20.0200
            19  X   Cl   30.3100  -15.2600
            20  C8y C    20.5100  -19.3200
            21  C8x C    21.7000  -21.4200
            22  C8x C    19.3200  -20.0200
            23  X   Cl   20.5100  -17.9200
            24  C8x C    20.5100  -22.1200
            25  C8y C    19.3200  -21.4200
            26  X   Cl   18.0600  -22.1200
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2
///
ENTRY       D08314                      Drug
NAME        Oxilofrine (INN);
            4-Hydroxyephedrine
FORMULA     C10H15NO2
EXACT_MASS  181.1103
MOL_WEIGHT  181.2316
EFFICACY    Antihypotensive, Sympathomimetic
DBLINKS     CAS: 365-26-4
            PubChem: 96025001
            LigandBox: D08314
ATOM        13
            1   C8x C    24.6111  -21.1377
            2   C8y C    24.6111  -22.5407
            3   C8x C    25.8261  -23.2422
            4   C8x C    27.0412  -22.5407
            5   C8y C    27.0412  -21.1377
            6   C8x C    25.8261  -20.4362
            7   O1a O    23.3961  -23.2422
            8   C1c C    28.2750  -20.4252
            9   C1c C    29.4828  -21.1224
            10  N1b N    30.6676  -20.4381
            11  O1a O    28.2747  -19.0333
            12  C1a C    29.4832  -22.5403
            13  C1a C    31.8642  -21.1289
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1
            12    9  12 1 #Down
            13   10  13 1
///
ENTRY       D08315                      Drug
NAME        Oxilofrine hydrochloride;
            Carnigen (TN)
FORMULA     C10H15NO2. HCl
EXACT_MASS  217.087
MOL_WEIGHT  217.6925
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
EFFICACY    Antihypotensive, Sympathomimetic
INTERACTION  
DBLINKS     CAS: 942-51-8
            PubChem: 96025002
            LigandBox: D08315
ATOM        14
            1   X   Cl   33.5328  -21.2046
            2   C8x C    22.9620  -21.1763
            3   C8y C    22.9620  -22.5804
            4   C8x C    24.1555  -23.2825
            5   C8x C    25.3490  -22.5804
            6   C8y C    25.3490  -21.1763
            7   C8x C    24.1555  -20.4743
            8   O1a O    21.6984  -23.2825
            9   C1c C    26.6127  -20.4743
            10  C1c C    27.8061  -21.1763
            11  N1b N    28.9996  -20.4743
            12  O1a O    26.6127  -19.0702
            13  C1a C    27.8061  -22.5804
            14  C1a C    30.1931  -21.1763
BOND        13
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11    9  12 1
            12   10  13 1 #Down
            13   11  14 1
///
ENTRY       D08316                      Drug
NAME        Oxolamine citrate;
            Perebron (TN)
FORMULA     C14H19N3O. C6H8O7
EXACT_MASS  437.1798
MOL_WEIGHT  437.4437
REMARK      ATC code: R05DB07
            Chemical structure group: DG01085
EFFICACY    Antitussive
DBLINKS     CAS: 1949-20-8
            PubChem: 96025003
            LigandBox: D08316
            NIKKAJI: J220.071F
ATOM        31
            1   C8x C     7.9330  -14.2236
            2   C8x C     7.9330  -15.6248
            3   C8x C     9.1240  -16.3254
            4   C8y C    10.3850  -15.6248
            5   C8x C    10.3850  -14.2236
            6   C8x C     9.1240  -13.5230
            7   C8y C    11.5761  -16.3254
            8   N5x N    11.9965  -17.6565
            9   O2x O    13.3977  -17.6565
            10  C8y C    13.8180  -16.3954
            11  N5x N    12.6971  -15.5548
            12  C1b C    15.0024  -15.6800
            13  C1b C    16.2149  -16.3800
            14  N1c N    17.4273  -15.6800
            15  C1b C    18.6397  -16.3800
            16  C1a C    19.8522  -15.6800
            17  C1b C    17.4273  -14.2800
            18  C1a C    18.6418  -13.5788
            19  C1d C    26.9552  -15.9956
            20  C1b C    25.7628  -16.6970
            21  C1b C    28.1476  -16.6970
            22  C6a C    27.6566  -14.8032
            23  O1a O    26.2538  -14.8032
            24  C6a C    24.5704  -16.0658
            25  C6a C    28.1476  -18.0999
            26  O6a O    26.9552  -13.6108
            27  O6a O    29.0594  -14.8032
            28  O6a O    23.3079  -16.7672
            29  O6a O    24.5704  -14.6630
            30  O6a O    29.4101  -18.8013
            31  O6a O    26.9552  -18.8013
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
            23   19  23 1
            24   20  24 1
            25   21  25 1
            26   22  26 1
            27   22  27 2
            28   24  28 1
            29   24  29 2
            30   25  30 1
            31   25  31 2
///
ENTRY       D08317                      Drug
NAME        Oxolamine phosphate;
            Perebron (TN)
FORMULA     C14H19N3O. xH3PO4
REMARK      ATC code: R05DB07
            Chemical structure group: DG01085
EFFICACY    Antitussive
DBLINKS     CAS: 1949-19-5
            PubChem: 96025004
            LigandBox: D08317
            NIKKAJI: J220.070H
ATOM        23
            1   C8x C     7.8400  -13.7200
            2   C8x C     7.8400  -15.1200
            3   C8x C     9.0300  -15.8200
            4   C8y C    10.2900  -15.1200
            5   C8x C    10.2900  -13.7200
            6   C8x C     9.0300  -13.0200
            7   C8y C    11.4800  -15.8200
            8   N5x N    11.9000  -17.1500
            9   O2x O    13.3000  -17.1500
            10  C8y C    13.7200  -15.8900
            11  N5x N    12.6000  -15.0500
            12  C1b C    14.9324  -15.1900
            13  C1b C    16.1449  -15.8900
            14  N1c N    17.3573  -15.1900
            15  C1b C    18.5697  -15.8900
            16  C1a C    19.7822  -15.1900
            17  C1b C    17.3573  -13.7900
            18  C1a C    18.5718  -13.0888
            19  P1b P    25.6200  -15.0500
            20  O1c O    25.6200  -13.6500
            21  O1c O    24.2200  -15.0500
            22  O1c O    25.6200  -16.4500
            23  O1c O    27.0200  -15.0500
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   17  18 1
            20   19  20 2
            21   19  21 1
            22   19  22 1
            23   19  23 1
BRACKET     1    22.5400  -17.4300   22.5400  -13.0900
            1    28.7700  -13.0900   28.7700  -17.4300
            1  x
  ORIGINAL  1   19  20  21  22  23
  REPEAT    1 
///
ENTRY       D08318                      Drug
NAME        Oxprenolol (INN);
            Oxprenolol (TN)
FORMULA     C15H23NO3
EXACT_MASS  265.1678
MOL_WEIGHT  265.348
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AA02
            Chemical structure group: DG00304
EFFICACY    Antiarrhythmic, Vasodilator, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 6452-71-7
            PubChem: 96025005
            LigandBox: D08318
            NIKKAJI: J8.410G
ATOM        19
            1   O2a O    20.3700  -15.6800
            2   C1b C    21.5600  -14.9800
            3   C1c C    22.8200  -15.6800
            4   C1b C    24.0100  -14.9800
            5   N1b N    25.2000  -15.6800
            6   C1c C    26.4600  -14.9800
            7   C1a C    27.6500  -15.6800
            8   O1a O    22.8200  -17.0800
            9   C1a C    26.4600  -13.5800
            10  C8y C    20.3700  -17.0800
            11  C8y C    19.1100  -17.7800
            12  C8x C    19.1100  -19.1800
            13  C8x C    20.3700  -19.8800
            14  C8x C    21.5600  -19.1800
            15  C8x C    21.5600  -17.7800
            16  O2a O    17.9200  -17.0800
            17  C1b C    16.7300  -17.7800
            18  C2b C    15.5400  -17.0800
            19  C2a C    14.3500  -17.7800
BOND        19
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     3   8 1
            6     6   9 1
            7     1   2 1
            8     2   3 1
            9     1  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
///
ENTRY       D08319                      Drug
NAME        Oxybuprocaine (INN);
            Monofree oxybuprocaine (TN)
FORMULA     C17H28N2O3
EXACT_MASS  308.21
MOL_WEIGHT  308.4158
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      ATC code: D04AB03 S01HA02
            Chemical structure group: DG00392
            Product (DG00392): D01768<JP>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 99-43-4
            PubChem: 96025006
            ChEBI: 309594
            LigandBox: D08319
            NIKKAJI: J4.969G
ATOM        22
            1   C8y C    21.7000  -17.5700
            2   C8y C    21.7000  -16.1700
            3   C8x C    22.9600  -15.4700
            4   C8x C    24.1500  -16.1700
            5   C8y C    24.1500  -17.5700
            6   C8x C    22.9600  -18.2700
            7   C7a C    25.3400  -18.2700
            8   O7a O    26.5300  -17.5700
            9   C1b C    27.7900  -18.2700
            10  C1b C    28.9800  -17.5700
            11  N1c N    30.1700  -18.2700
            12  C1b C    31.4300  -17.5700
            13  C1a C    32.6200  -18.2700
            14  O6a O    25.3400  -19.6700
            15  C1b C    30.1700  -19.6700
            16  C1a C    31.4300  -20.3700
            17  N1a N    20.5100  -15.4700
            18  O2a O    20.5100  -18.2700
            19  C1b C    19.3200  -17.5700
            20  C1b C    18.0600  -18.2700
            21  C1b C    16.8700  -17.5700
            22  C1a C    15.6800  -18.2700
BOND        22
            1    10  11 1
            2     4   5 1
            3    11  12 1
            4     5   6 2
            5    12  13 1
            6     6   1 1
            7     7  14 2
            8    11  15 1
            9     5   7 1
            10   15  16 1
            11    2  17 1
            12    7   8 1
            13    1  18 1
            14    1   2 2
            15   18  19 1
            16    8   9 1
            17   19  20 1
            18    2   3 1
            19   20  21 1
            20    9  10 1
            21   21  22 1
            22    3   4 2
///
ENTRY       D08320                      Drug
NAME        Oxyclozanide (INN);
            Zanil [veterinay] (TN)
FORMULA     C13H6Cl5NO3
EXACT_MASS  398.879
MOL_WEIGHT  401.4566
EFFICACY    Anthelmintic
COMMENT     veterinary medicine
            Salicylanilide [CPD:C18915] derivative
DBLINKS     CAS: 2277-92-1
            PubChem: 96025007
            LigandBox: D08320
ATOM        22
            1   C8y C    23.3181  -21.5024
            2   C8x C    23.3181  -22.9033
            3   C8y C    24.5313  -23.6038
            4   C8y C    25.7447  -22.9033
            5   C8y C    25.7447  -21.5024
            6   C8y C    24.5313  -20.8019
            7   C5a C    26.9766  -20.7909
            8   N1b N    28.1826  -21.4870
            9   C8y C    29.3657  -20.8038
            10  O1a O    24.5313  -19.4011
            11  X   Cl   22.1049  -20.8019
            12  X   Cl   26.9766  -23.6148
            13  X   Cl   24.5313  -25.0045
            14  C8y C    30.5605  -21.4935
            15  C8y C    31.7738  -20.7931
            16  C8x C    31.7738  -19.3921
            17  C8y C    30.5791  -18.7023
            18  C8x C    29.3657  -19.4028
            19  O1a O    30.5606  -22.9030
            20  X   Cl   33.0059  -21.5046
            21  X   Cl   30.5790  -17.2997
            22  O5a O    26.9763  -19.4010
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11    1  11 1
            12    4  12 1
            13    3  13 1
            14    9  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    9  18 1
            20   14  19 1
            21   15  20 1
            22   17  21 1
            23    7  22 2
///
ENTRY       D08321                      Drug
NAME        Oxyfedrine (INN)
FORMULA     C19H23NO3
EXACT_MASS  313.1678
MOL_WEIGHT  313.3908
REMARK      ATC code: C01DX03
            Chemical structure group: DG00233
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 15687-41-9
            PubChem: 96025008
            LigandBox: D08321
            NIKKAJI: J9.011E
ATOM        23
            1   C8y C    28.3500  -18.2700
            2   C8x C    27.1600  -18.9700
            3   C8x C    27.1600  -20.3700
            4   C8x C    28.3500  -21.0700
            5   C8x C    29.5400  -20.3700
            6   C8x C    29.5400  -18.9700
            7   C8x C    19.9500  -16.1700
            8   C8x C    18.6900  -16.8000
            9   C8x C    18.6900  -18.2000
            10  C8y C    19.8800  -18.9700
            11  C8x C    21.1400  -18.2700
            12  C8y C    21.1400  -16.8700
            13  C5a C    22.3300  -16.1700
            14  C1b C    23.5200  -16.8700
            15  C1b C    24.7800  -16.1700
            16  N1b N    25.9700  -16.8700
            17  C1c C    27.1600  -16.1700
            18  C1c C    28.3500  -16.8700
            19  O5a O    22.3300  -14.7700
            20  O1a O    29.6100  -16.1700
            21  O2a O    19.8800  -20.3000
            22  C1a C    21.2100  -20.8600
            23  C1a C    27.1600  -14.7700
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   1 2
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13   18  20 1
            14   13  19 2
            15    7   8 1
            16    8   9 2
            17    9  10 1
            18   10  11 2
            19   10  21 1
            20   11  12 1
            21   21  22 1
            22   12   7 2
            23   17  23 1 #Up
            24   18   1 1 #Down
///
ENTRY       D08322                      Drug
NAME        Oxymetazoline (INN);
            Operil (TN)
FORMULA     C16H24N2O
EXACT_MASS  260.1889
MOL_WEIGHT  260.3746
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Same as: C07363
            ATC code: D11AX27 R01AA05 R01AB07 S01GA04
            Chemical structure group: DG01029
            Product (DG01029): D01022<US>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1A [HSA:148] [KO:K04135]
INTERACTION  
DBLINKS     CAS: 1491-59-4
            PubChem: 96025009
            ChEBI: 7862
            PDB-CCD: J5C
            LigandBox: D08322
            NIKKAJI: J7.501I
ATOM        19
            1   C8y C    19.3900  -16.5900
            2   C8y C    19.3900  -17.9900
            3   C8y C    20.5800  -18.6900
            4   C8x C    21.7700  -17.9900
            5   C8y C    21.7700  -16.5900
            6   C8y C    20.5800  -15.8900
            7   C1b C    20.5800  -14.4200
            8   C2y C    21.7700  -13.7200
            9   N1x N    23.1000  -14.1400
            10  C1x C    23.8700  -13.0900
            11  C1x C    23.1000  -11.9700
            12  N2x N    21.7700  -12.3900
            13  C1a C    23.0300  -15.8200
            14  C1a C    18.1300  -15.8900
            15  O1a O    18.1300  -18.6900
            16  C1d C    20.5800  -20.0900
            17  C1a C    21.9800  -20.0900
            18  C1a C    19.1800  -20.0900
            19  C1a C    20.5800  -21.4900
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    5  13 1
            15    1  14 1
            16    2  15 1
            17    3  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
///
ENTRY       D08323                      Drug
NAME        Oxymorphone (INN)
FORMULA     C17H19NO4
EXACT_MASS  301.1314
MOL_WEIGHT  301.3371
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C08019
            ATC code: N02AA11
            Chemical structure group: DG01343
            Product (DG01343): D00844<US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 76-41-5
            PubChem: 96025010
            ChEBI: 7865
            LigandBox: D08323
            NIKKAJI: J4.174B
ATOM        22
            1   C1z C    22.8900  -18.6200
            2   C8y C    22.8900  -17.2200
            3   C1z C    24.0800  -19.2500
            4   C1y C    21.7700  -19.2500
            5   C8y C    21.7000  -16.5900
            6   C8y C    24.0800  -16.5900
            7   C1y C    25.2000  -18.5500
            8   C1x C    24.0800  -20.5800
            9   O1a O    25.2000  -20.2300
            10  O2x O    21.0700  -17.9200
            11  C5x C    21.7700  -20.5800
            12  C8y C    21.7000  -15.2600
            13  C1x C    25.2000  -17.2200
            14  C8x C    24.0800  -15.2600
            15  N1y N    26.3900  -19.2500
            16  C1x C    22.8900  -21.2800
            17  O5x O    20.5800  -21.2800
            18  C8x C    22.8900  -14.5600
            19  O1a O    20.5800  -14.5600
            20  C1a C    27.7200  -19.2500
            21  C1x C    26.3900  -17.9200
            22  C1x C    24.0800  -17.9200
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24    1  22 1 #Up
            25   22  21 1
            26   15  21 1 #Up
///
ENTRY       D08324                      Drug
NAME        Oxyphenbutazone (INN);
            Reozon (TN);
            Oxyphenbutazone (TN)
FORMULA     C19H20N2O3
EXACT_MASS  324.1474
MOL_WEIGHT  324.3737
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
REMARK      Same as: C19494
            ATC code: M01AA03 M02AA04 S01BC02
            Chemical structure group: DG00746
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
COMMENT     nonsteroidal antiinflammatory drug (NSAID)
            Pyrazolone derivative phenylbutazone type
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 129-20-4
            PubChem: 96025011
            ChEBI: 76258
            LigandBox: D08324
            NIKKAJI: J10.648H
ATOM        24
            1   C1y C    25.6200  -17.9200
            2   C1b C    27.0200  -17.9200
            3   C5x C    24.7800  -16.8000
            4   N1y N    23.4500  -17.2200
            5   N1y N    23.4500  -18.6200
            6   C5x C    24.7800  -19.0400
            7   O5x O    25.2000  -20.3700
            8   O5x O    25.2000  -15.5400
            9   C8y C    19.8100  -15.1200
            10  C8x C    19.8100  -16.5200
            11  C8x C    21.0000  -17.2200
            12  C8y C    22.2600  -16.5200
            13  C8x C    22.2600  -15.1200
            14  C8x C    21.0000  -14.4200
            15  C8x C    19.8100  -19.3200
            16  C8x C    19.8100  -20.7200
            17  C8x C    21.0000  -21.4200
            18  C8x C    22.2600  -20.7200
            19  C8y C    22.2600  -19.3200
            20  C8x C    21.0000  -18.6200
            21  C1b C    27.7200  -16.7300
            22  C1b C    29.1200  -16.7300
            23  C1a C    29.8200  -15.5400
            24  O1a O    18.5500  -14.4200
BOND        26
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
            26    9  24 1
///
ENTRY       D08325                      Drug
NAME        Oxyphencyclimine (INN)
FORMULA     C20H28N2O3
EXACT_MASS  344.21
MOL_WEIGHT  344.4479
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Same as: C07851
            ATC code: A03AA01
            Chemical structure group: DG00029
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM1 [HSA:1128] [KO:K04129]
            CHRM2 [HSA:1129] [KO:K04130]
            CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 125-53-1
            PubChem: 96025012
            ChEBI: 7868
            LigandBox: D08325
            NIKKAJI: J5.375I
ATOM        25
            1   C1x C    18.6900  -17.2200
            2   C1x C    18.6900  -18.6200
            3   N1y N    19.8800  -19.3200
            4   C2y C    21.1400  -18.6200
            5   N2x N    21.1400  -17.2200
            6   C1x C    19.8800  -16.5200
            7   C1b C    22.3300  -19.3200
            8   O7a O    23.5900  -18.6200
            9   C7a C    24.7800  -19.3200
            10  C1d C    25.9700  -18.6200
            11  C8y C    27.2300  -19.3200
            12  C1y C    25.9700  -17.2200
            13  C1x C    27.1600  -16.5200
            14  C1x C    27.1600  -15.1200
            15  C1x C    25.9700  -14.4200
            16  C1x C    24.7800  -15.1200
            17  C1x C    24.7800  -16.5200
            18  C8x C    27.2300  -20.7200
            19  C8x C    28.4200  -21.4200
            20  C8x C    29.6100  -20.7200
            21  C8x C    29.6100  -19.3200
            22  C8x C    28.4200  -18.6200
            23  O1a O    27.2300  -17.9200
            24  O6a O    24.7800  -20.7200
            25  C1a C    19.8800  -20.7200
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   11  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   11  22 1
            25   10  23 1
            26    9  24 2
            27    3  25 1
///
ENTRY       D08326                      Drug
NAME        Oxyphenisatine (INN);
            Isaphen (TN)
FORMULA     C20H15NO3
EXACT_MASS  317.1052
MOL_WEIGHT  317.338
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AB01
            Chemical structure group: DG00068
EFFICACY    Laxative (cathartic)
INTERACTION  
DBLINKS     CAS: 125-13-3
            PubChem: 96025013
            LigandBox: D08326
            NIKKAJI: J10.053F
ATOM        24
            1   C8x C    22.7500  -19.5300
            2   C8y C    22.7500  -20.8600
            3   C8x C    23.9400  -21.5600
            4   C8x C    25.1300  -20.8600
            5   C8y C    25.1300  -19.5300
            6   C8x C    23.9400  -18.8300
            7   C8x C    27.5100  -20.8600
            8   C8y C    27.5100  -19.5300
            9   C1z C    26.3200  -18.8300
            10  C8x C    28.7000  -21.5600
            11  C8y C    29.8900  -20.8600
            12  C8x C    29.8900  -19.5300
            13  C8x C    28.7000  -18.8300
            14  C5x C    27.4400  -17.6400
            15  N1x N    27.0200  -16.3800
            16  C8y C    25.6900  -16.3800
            17  C8y C    25.2000  -17.7100
            18  O1a O    21.5600  -21.5600
            19  O1a O    31.1500  -21.5600
            20  C8x C    24.9900  -15.1900
            21  O5x O    28.8400  -17.6400
            22  C8x C    23.5900  -15.1900
            23  C8x C    22.8900  -16.4500
            24  C8x C    23.5900  -17.7100
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    9  17 1
            20    2  18 1
            21   11  19 1
            22   16  20 2
            23   14  21 2
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  17 2
///
ENTRY       D08327                      Drug
NAME        Ozagrel (INN);
            Cataclot (TN)
FORMULA     C13H12N2O2
EXACT_MASS  228.0899
MOL_WEIGHT  228.2466
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01516  Thromboxane A2 synthase inhibitor
REMARK      Chemical structure group: DG01256
            Product (DG01256): D01683<JP> D01684<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Thromboxane A2 (TXA2) synthase inhibitor
TARGET      TBXAS1 (CYP5A1) [HSA:6916] [KO:K01832]
INTERACTION  
DBLINKS     CAS: 82571-53-7
            PubChem: 96025014
            LigandBox: D08327
            NIKKAJI: J34.702G
ATOM        17
            1   N4y N    27.8600  -16.5200
            2   C8x C    28.2800  -17.8500
            3   C8x C    28.9800  -15.6800
            4   C1b C    26.6000  -15.8900
            5   N5x N    29.6800  -17.8500
            6   C8x C    30.1000  -16.5200
            7   C8y C    25.4100  -16.5900
            8   C8x C    25.4100  -17.9900
            9   C8x C    24.1500  -15.8900
            10  C8x C    24.2200  -18.6900
            11  C8x C    23.0300  -16.5900
            12  C8y C    23.0300  -17.9900
            13  C2b C    21.8400  -18.7600
            14  C2b C    20.6500  -18.0600
            15  C6a C    19.3900  -18.7600
            16  O6a O    18.2000  -18.0600
            17  O6a O    19.3900  -20.1600
BOND        18
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     7   8 2
            5     7   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 2
            9    12  13 1
            10    5   6 1
            11   11  12 1
            12   13  14 2
            13   14  15 1
            14    1   2 1
            15   15  16 1
            16    1   3 1
            17   15  17 2
            18    1   4 1
///
ENTRY       D08328                      Drug
NAME        Palmidrol (INN);
            Palmdrol prodes (TN)
FORMULA     C18H37NO2
EXACT_MASS  299.2824
MOL_WEIGHT  299.4919
REMARK      Same as: C16512
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 544-31-0
            PubChem: 96025015
            ChEBI: 71464
            LigandBox: D08328
            NIKKAJI: J6.414I
ATOM        21
            1   C1b C    23.5200  -18.9700
            2   C1b C    24.7800  -18.2700
            3   C1b C    22.3300  -18.2700
            4   C1b C    25.9700  -18.9700
            5   C1b C    21.1400  -18.9700
            6   C1b C    27.1600  -18.2700
            7   C1b C    19.8800  -18.2700
            8   C1b C    28.4200  -18.9700
            9   C1b C    18.6900  -18.9700
            10  C1b C    29.6100  -18.2700
            11  C5a C    17.5000  -18.2700
            12  C1b C    30.8000  -18.9700
            13  N1b N    16.2400  -18.9700
            14  O5a O    17.5000  -16.8700
            15  C1b C    32.0600  -18.2700
            16  C1b C    33.2500  -18.9700
            17  C1b C    34.4400  -18.2700
            18  C1a C    35.7000  -18.9700
            19  C1b C    15.0500  -18.2700
            20  C1b C    13.8600  -18.9700
            21  O1a O    12.6700  -18.2700
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       D08329                      Drug
NAME        Penethamate hydriodide (BAN);
            Mamyzin [veterinary] (TN)
FORMULA     C22H32N3O4S. I
EXACT_MASS  561.1158
MOL_WEIGHT  561.4766
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Benzylpenicillin [DR:D02336]
            beta-Lactam, penicillin
            Diethylaminoethyl ester of benzylpenicillin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 808-71-9
            PubChem: 96025016
            LigandBox: D08329
            NIKKAJI: J244.816E
ATOM        31
            1   C1y C    17.4085  -14.6806
            2   C5x C    17.4085  -16.0840
            3   N1y N    18.8119  -16.0840
            4   C1y C    18.8119  -14.6806
            5   C1y C    20.1451  -16.5050
            6   C1z C    20.9872  -15.3823
            7   S2x S    20.1451  -14.2595
            8   N1b N    16.2156  -13.9789
            9   C5a C    15.0228  -14.6806
            10  C1b C    13.8299  -13.9789
            11  C8y C    12.6370  -14.6806
            12  C8x C    11.4441  -13.9789
            13  C8x C    10.1811  -14.6806
            14  C8x C    10.1811  -16.0840
            15  C8x C    11.3739  -16.7857
            16  C8x C    12.6370  -16.0840
            17  O5a O    15.0228  -16.0840
            18  O5x O    16.4162  -17.0763
            19  C7a C    20.5742  -17.8412
            20  O6a O    19.6294  -18.8832
            21  O7a O    21.9696  -17.8344
            22  C1b C    22.6788  -19.0492
            23  C1b C    24.0746  -19.0423
            24  C1a C    22.1282  -14.5653
            25  C1a C    21.9685  -16.3856
            26  N1c N    24.7810  -20.2519 #+
            27  C1b C    26.1799  -20.2449
            28  C1a C    26.8795  -21.4427
            29  C1b C    24.0961  -21.4516
            30  C1a C    24.7843  -22.6299
            31  X   I    26.8100  -17.5000 #-
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     1   8 1 #Up
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    9  17 2
            20    2  18 2
            21    5  19 1 #Down
            22   19  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26    6  24 1
            27    6  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 1
            32   29  30 1
///
ENTRY       D08330                      Drug
NAME        Penicillamine hydrochloride;
            Pemine (TN)
FORMULA     C5H11NO2S. HCl
EXACT_MASS  185.0277
MOL_WEIGHT  185.6723
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Vitamin and mineral
             DG01692  Chelator
REMARK      ATC code: M01CC01
            Chemical structure group: DG00763
            Product (DG00763): D00496<JP/US>
EFFICACY    Antidote, Antirheumatic, Chelating agent
INTERACTION  
DBLINKS     CAS: 2219-30-9
            PubChem: 96025017
            LigandBox: D08330
            NIKKAJI: J300.856H
ATOM        10
            1   X   Cl   21.4937  -19.5044
            2   C6a C    15.0500  -17.1500
            3   C1c C    16.2400  -17.8500
            4   O6a O    13.7900  -17.8500
            5   O6a O    15.0500  -15.7500
            6   C1d C    17.4300  -17.1500
            7   S1a S    18.6200  -17.8500
            8   N1a N    16.2400  -19.2500
            9   C1a C    17.4300  -15.7500
            10  C1a C    18.6200  -16.4500
BOND        8
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 1
            5     6   7 1
            6     3   8 1 #Up
            7     6   9 1
            8     6  10 1
///
ENTRY       D08331                      Drug
NAME        Pentaerythritol;
            Auxitrans (TN)
FORMULA     C5H12O4
EXACT_MASS  136.0736
MOL_WEIGHT  136.1464
EFFICACY    Laxative
DBLINKS     CAS: 115-77-5
            PubChem: 96025018
            ChEBI: 134760
            PDB-CCD: 3SY
            LigandBox: D08331
            NIKKAJI: J5.273F
ATOM        9
            1   C1d C    24.1500  -17.9900
            2   C1b C    22.7500  -17.9900
            3   C1b C    25.5500  -17.9900
            4   C1b C    24.1500  -16.5900
            5   C1b C    24.1500  -19.3900
            6   O1a O    25.3400  -15.8900
            7   O1a O    26.2500  -19.1800
            8   O1a O    22.9600  -20.0900
            9   O1a O    22.0500  -16.8000
BOND        8
            1     4   6 1
            2     1   2 1
            3     3   7 1
            4     1   4 1
            5     5   8 1
            6     2   9 1
            7     1   5 1
            8     1   3 1
///
ENTRY       D08332                      Drug
NAME        Pentalamide (INN);
            Hestar (TN)
FORMULA     C12H17NO2
EXACT_MASS  207.1259
MOL_WEIGHT  207.2689
EFFICACY    Antifungal (local)
COMMENT     Dermatological, local fungicide
DBLINKS     CAS: 5579-06-6
            PubChem: 96025019
            LigandBox: D08332
            NIKKAJI: J149.173C
ATOM        15
            1   C8x C    12.6000  -22.1900
            2   C8x C    12.6000  -23.5900
            3   C8x C    13.8124  -24.2900
            4   C8x C    15.0249  -23.5900
            5   C8y C    15.0249  -22.1900
            6   C8y C    13.8124  -21.4900
            7   C5a C    13.8124  -20.0902
            8   O5a O    12.5832  -19.3803
            9   N1a N    15.0080  -19.3998
            10  O2a O    16.2560  -21.4790
            11  C1b C    17.4612  -22.1747
            12  C1b C    18.6435  -21.4919
            13  C1b C    19.8375  -22.1812
            14  C1b C    21.0254  -21.4952
            15  C1a C    22.2165  -22.1829
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
///
ENTRY       D08333                      Drug
NAME        Pentamidine (INN);
            Lomidine (TN)
FORMULA     C19H24N4O2
EXACT_MASS  340.1899
MOL_WEIGHT  340.4195
REMARK      Same as: C07420
            Chemical structure group: DG01902
            Product (DG01902): D00834<JP/US>
EFFICACY    Antifungal, Antiprotozoal
COMMENT     Treatment of leishmaniasis, Trypanosomiasis
INTERACTION  
DBLINKS     CAS: 100-33-4
            PubChem: 96025020
            ChEBI: 45081
            PDB-CCD: PNT
            LigandBox: D08333
            NIKKAJI: J5.512C
ATOM        25
            1   C8y C    16.8700  -17.9200
            2   C8x C    16.8700  -19.3200
            3   C8x C    18.0600  -20.0200
            4   C8y C    19.3200  -19.3200
            5   C8x C    19.3200  -17.9200
            6   C8x C    18.0600  -17.2200
            7   C2c C    15.6800  -17.2200
            8   N1a N    14.4900  -17.9200
            9   N2a N    15.6800  -15.8200
            10  O2a O    20.5100  -20.0200
            11  C1b C    21.7700  -19.3200
            12  C1b C    22.9600  -20.0200
            13  C1b C    24.1500  -19.3200
            14  C1b C    25.3400  -20.0200
            15  C1b C    26.5300  -19.3200
            16  O2a O    27.7200  -20.0200
            17  C8y C    28.9100  -19.3200
            18  C8x C    30.1700  -20.0200
            19  C8x C    31.3600  -19.3200
            20  C8y C    31.3600  -17.9200
            21  C8x C    30.1700  -17.2200
            22  C8x C    28.9100  -17.9200
            23  C2c C    32.6200  -17.2200
            24  N1a N    33.8100  -17.9200
            25  N2a N    32.6200  -15.8200
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   20  23 1
            25   23  24 1
            26   23  25 2
///
ENTRY       D08334                      Drug
NAME        Pentoxyverine (INN);
            Sedotussin (TN)
FORMULA     C20H31NO3
EXACT_MASS  333.2304
MOL_WEIGHT  333.465
REMARK      ATC code: R05DB05
            Chemical structure group: DG01084
            Product (DG01084): D01260<JP>
EFFICACY    Antitussive
DBLINKS     CAS: 77-23-6
            PubChem: 96025021
            LigandBox: D08334
            NIKKAJI: J4.198J
ATOM        24
            1   C8x C    19.2500  -16.2400
            2   C8y C    19.9500  -17.4300
            3   C8x C    21.3500  -17.4300
            4   C8x C    22.0500  -16.2400
            5   C8x C    21.3500  -15.0500
            6   C8x C    19.9500  -15.0500
            7   C1z C    19.2500  -18.6900
            8   C7a C    20.4400  -19.3900
            9   O7a O    21.7000  -18.6900
            10  C1b C    22.8900  -19.3900
            11  C1b C    24.0800  -18.6900
            12  O2a O    25.2700  -19.3900
            13  C1b C    26.5300  -18.6900
            14  C1b C    27.7200  -19.3900
            15  N1c N    28.9100  -18.6900
            16  C1b C    30.1700  -19.3900
            17  C1a C    31.3600  -18.6900
            18  C1x C    18.8300  -20.0200
            19  C1x C    18.1300  -17.8500
            20  C1x C    16.9400  -18.6900
            21  C1x C    17.4300  -20.0200
            22  O6a O    20.4400  -20.7900
            23  C1b C    28.9100  -17.2900
            24  C1a C    30.1700  -16.5900
BOND        25
            1     1   2 2
            2     8   9 1
            3     2   3 1
            4    18   7 1
            5     7  19 1
            6    19  20 1
            7    20  21 1
            8    21  18 1
            9     9  10 1
            10    8  22 2
            11    3   4 2
            12   15  23 1
            13   10  11 1
            14   23  24 1
            15    4   5 1
            16   11  12 1
            17    5   6 2
            18   12  13 1
            19    6   1 1
            20   13  14 1
            21   14  15 1
            22    2   7 1
            23   15  16 1
            24   16  17 1
            25    7   8 1
///
ENTRY       D08335                      Drug
NAME        Pentoxyverine hydrochloride;
            Sedotussin (TN);
            Toclase (TN)
FORMULA     C20H31NO3. HCl
EXACT_MASS  369.2071
MOL_WEIGHT  369.926
REMARK      ATC code: R05DB05
            Chemical structure group: DG01084
            Product (DG01084): D01260<JP>
EFFICACY    Antitussive
DBLINKS     CAS: 1045-21-2
            PubChem: 96025022
            LigandBox: D08335
ATOM        25
            1   C8x C    19.3200  -16.3100
            2   C8y C    19.9500  -17.5000
            3   C8x C    21.3500  -17.5000
            4   C8x C    22.0500  -16.3100
            5   C8x C    21.3500  -15.1200
            6   C8x C    19.9500  -15.1200
            7   C1z C    19.3200  -18.7600
            8   C7a C    20.4400  -19.4600
            9   O7a O    21.7000  -18.7600
            10  C1b C    22.8900  -19.4600
            11  C1b C    24.0800  -18.7600
            12  O2a O    25.2700  -19.4600
            13  C1b C    26.5300  -18.7600
            14  C1b C    27.7200  -19.4600
            15  N1c N    28.9100  -18.7600
            16  C1b C    30.1700  -19.4600
            17  C1a C    31.3600  -18.7600
            18  C1x C    18.9000  -20.0200
            19  C1x C    18.2000  -17.9200
            20  C1x C    17.0100  -18.7600
            21  C1x C    17.5000  -20.0200
            22  O6a O    20.4400  -20.7900
            23  C1b C    28.9100  -17.3600
            24  C1a C    30.1700  -16.6600
            25  X   Cl   36.1200  -18.2000
BOND        25
            1     1   2 2
            2     8   9 1
            3     2   3 1
            4    18   7 1
            5     7  19 1
            6    19  20 1
            7    20  21 1
            8    21  18 1
            9     9  10 1
            10    8  22 2
            11    3   4 2
            12   15  23 1
            13   10  11 1
            14   23  24 1
            15    4   5 1
            16   11  12 1
            17    5   6 2
            18   12  13 1
            19    6   1 1
            20   13  14 1
            21   14  15 1
            22    2   7 1
            23   15  16 1
            24   16  17 1
            25    7   8 1
///
ENTRY       D08336                      Drug
NAME        Peplomycin (INN);
            PEP
FORMULA     C61H88N18O21S2
EXACT_MASS  1472.5813
MOL_WEIGHT  1473.5894
SOURCE      Streptomyces verticillus [TAX:29309]
REMARK      Chemical structure group: DG01422
            Product (DG01422): D02063<JP>
EFFICACY    Antibiotic, Antineoplastic
COMMENT     Natural product
            DNA synthesis inhibitor
TARGET      DNA
DBLINKS     CAS: 68247-85-8
            PubChem: 96025023
            LigandBox: D08336
            NIKKAJI: J37.195E
ATOM        102
            1   C1c C    29.7147  -18.1498
            2   C5a C    30.9063  -17.4488
            3   N1b N    32.0979  -18.1498
            4   C1c C    29.7147  -19.5516
            5   O1a O    28.5232  -20.2525
            6   C1a C    30.9063  -20.2525
            7   O5a O    30.9063  -16.0470
            8   C1b C    33.2894  -17.4488
            9   C1c C    21.5139  -20.8133
            10  C5a C    22.7055  -20.1124
            11  N1b N    23.8270  -20.8133
            12  O5a O    22.7055  -18.7105
            13  C1c C    25.0185  -20.1124
            14  C1c C    25.0185  -18.1498
            15  C1c C    26.2101  -17.4488
            16  O1a O    23.8270  -17.4488
            17  C5a C    27.4017  -18.1498
            18  N1b N    28.5232  -17.4488
            19  O5a O    27.4017  -19.5516
            20  C1a C    26.2101  -16.0470
            21  C1a C    26.2101  -20.8133
            22  N5x N    16.6776  -16.6077
            23  C8y C    16.6776  -18.0096
            24  C8y C    17.8691  -18.7105
            25  C8y C    19.1308  -18.0096
            26  N5x N    19.1308  -16.6077
            27  C8y C    17.8691  -15.9068
            28  C1c C    17.8691  -14.5050
            29  N1a N    15.4860  -18.7105
            30  C5a C    20.3224  -18.7105
            31  N1b N    19.0607  -13.8040
            32  C1b C    20.2523  -14.5050
            33  C1c C    21.4438  -13.8040
            34  C5a C    22.6354  -14.5050
            35  N1a N    21.4438  -12.4022
            36  N1a N    23.8270  -13.8040
            37  O5a O    22.6354  -15.9068
            38  O5a O    21.5139  -18.0096
            39  N1b N    20.3224  -20.1124
            40  C1a C    17.8691  -20.1124
            41  C1b C    16.6776  -13.8040
            42  C5a C    15.4860  -14.5050
            43  N1a N    14.2944  -13.8040
            44  O5a O    15.4860  -15.9068
            45  C1b C    34.4810  -18.1498
            46  C8y C    34.4810  -19.5516
            47  S2x S    33.3595  -20.3927
            48  C8x C    33.7801  -21.7245
            49  C8y C    35.2520  -21.7245
            50  N5x N    35.6726  -20.3927
            51  C1c C    21.5139  -22.2151
            52  O2a O    20.3224  -22.9161
            53  C1y C    19.0607  -22.2852
            54  O2x O    17.8691  -21.5843
            55  C1y C    16.6075  -22.2852
            56  C1y C    16.6075  -23.6871
            57  C1y C    17.8691  -24.3880
            58  C1y C    19.0607  -23.6871
            59  C1b C    15.4159  -21.5843
            60  O1a O    14.2243  -22.2852
            61  O1a O    15.4159  -24.3880
            62  O1a O    17.8691  -25.7197
            63  O2a O    20.2523  -24.3880
            64  C1y C    20.2523  -25.7197
            65  O2x O    19.0607  -26.3506
            66  C1y C    19.0607  -27.7524
            67  C1y C    20.2523  -28.4533
            68  C1y C    21.5139  -27.7524
            69  C1y C    21.5139  -26.3506
            70  C1b C    17.8691  -28.4533
            71  O1a O    20.2523  -29.8552
            72  O7a O    22.9158  -28.4533
            73  O1a O    22.7055  -25.7197
            74  C8y C    22.7055  -22.9161
            75  N5x N    22.7055  -24.3179
            76  C8x C    23.9672  -24.7385
            77  N4x N    24.8083  -23.6170
            78  C8x C    23.9672  -22.4955
            79  S2x S    35.1819  -24.0375
            80  C8y C    35.9530  -22.9161
            81  C8x C    35.9530  -25.1590
            82  C8y C    37.2847  -24.7385
            83  N5x N    37.2847  -23.3366
            84  C5a C    38.5464  -25.4394
            85  N1b N    39.7379  -24.7385
            86  O5a O    38.5464  -26.8412
            87  C7a C    24.3176  -27.8225
            88  N1a N    25.5092  -28.5234
            89  O6a O    24.3176  -26.4207
            90  O1a O    16.6075  -27.8225
            91  C1b C    39.7379  -23.3366
            92  C1b C    40.9295  -22.6357
            93  C1b C    40.9295  -21.2338
            94  N1b N    39.7379  -20.5329
            95  C1c C    39.7379  -19.1311
            96  C8y C    38.5464  -18.4301
            97  C1a C    40.9295  -18.4301
            98  C8x C    38.5464  -17.0283
            99  C8x C    37.2847  -16.3274
            100 C8x C    36.0931  -17.0283
            101 C8x C    36.0931  -18.4301
            102 C8x C    37.2847  -19.1311
BOND        108
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   51  52 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
            96   85  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  95  94 1 #Down
            101  95  96 1
            102  95  97 1
            103  96  98 2
            104  98  99 1
            105  99 100 2
            106 100 101 1
            107 101 102 2
            108  96 102 1
///
ENTRY       D08337                      Drug
NAME        Iclaprim (USAN/INN)
FORMULA     C19H22N4O3
EXACT_MASS  354.1692
MOL_WEIGHT  354.403
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
REMARK      ATC code: J01EA03
            Chemical structure group: DG00596
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION  
DBLINKS     CAS: 192314-93-5
            PubChem: 96025024
            ChEBI: 131724
            LigandBox: D08337
ATOM        26
            1   C8y C    23.0300  -23.8700
            2   C1b C    24.2200  -24.5700
            3   C8x C    21.8400  -24.5700
            4   C8y C    23.0300  -22.4700
            5   C8y C    25.4100  -23.8700
            6   C8y C    20.5800  -23.8700
            7   C8y C    21.8400  -21.7700
            8   C8y C    26.6700  -24.5700
            9   C8x C    25.4100  -22.4000
            10  C8y C    20.5800  -22.4700
            11  O2a O    19.3900  -24.5700
            12  N5x N    27.8600  -23.8700
            13  N1a N    26.6700  -25.9700
            14  N5x N    26.6700  -21.7000
            15  O2a O    19.3900  -21.8400
            16  C1a C    18.2000  -23.8000
            17  C8y C    27.8600  -22.4000
            18  C1a C    19.3900  -20.3700
            19  N1a N    29.0500  -21.7000
            20  C2x C    24.2200  -21.7700
            21  C2x C    24.2200  -20.3700
            22  C1y C    23.1000  -19.6700
            23  O2x O    21.8400  -20.3700
            24  C1y C    23.1000  -18.2700
            25  C1x C    23.8298  -17.0753
            26  C1x C    22.4494  -17.0523
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   15  18 1
            18   17  19 1
            19    7  10 2
            20   14  17 1
            21    4  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25    7  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  24 1
///
ENTRY       D08338                      Drug
NAME        Perflunafene (INN);
            Acri-deca (TN)
FORMULA     C10F18
EXACT_MASS  461.9713
MOL_WEIGHT  462.0783
EFFICACY    Diagnostic
DBLINKS     CAS: 306-94-5
            PubChem: 96025025
            LigandBox: D08338
            NIKKAJI: J60.089J
ATOM        28
            1   C1z C    19.0400  -16.9400
            2   C1z C    19.0400  -18.3400
            3   C1z C    20.2524  -19.0400
            4   C1z C    21.4649  -18.3400
            5   C1z C    21.4649  -16.9400
            6   C1z C    20.2524  -16.2400
            7   C1z C    22.6773  -19.0400
            8   C1z C    23.8897  -18.3400
            9   C1z C    23.8897  -16.9400
            10  C1z C    22.6773  -16.2400
            11  X   F    21.4649  -15.5402
            12  X   F    21.4649  -19.7398
            13  X   F    20.7424  -15.0276
            14  X   F    19.2515  -15.2388
            15  X   F    18.3400  -15.7276
            16  X   F    17.8276  -17.6400
            17  X   F    17.6877  -18.7023
            18  X   F    18.6777  -19.6923
            19  X   F    19.5524  -20.2524
            20  X   F    20.7424  -20.2524
            21  X   F    22.3850  -20.3923
            22  X   F    23.4473  -20.2524
            23  X   F    24.1697  -19.8800
            24  X   F    25.1021  -19.0400
            25  X   F    25.1021  -17.6400
            26  X   F    24.5897  -15.7276
            27  X   F    23.7497  -15.4000
            28  X   F    22.3973  -15.0276
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    5  11 1
            13    4  12 1
            14    6  13 1
            15    6  14 1
            16    1  15 1
            17    1  16 1
            18    2  17 1
            19    2  18 1
            20    3  19 1
            21    3  20 1
            22    7  21 1
            23    7  22 1
            24    8  23 1
            25    8  24 1
            26    9  25 1
            27    9  26 1
            28   10  27 1
            29   10  28 1
///
ENTRY       D08339                      Drug
NAME        Pergolide (INN);
            Permax (TN)
FORMULA     C19H26N2S
EXACT_MASS  314.1817
MOL_WEIGHT  314.4881
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
             DG01964  Ergot alkaloid
             DG01967  Antiparkinson agent
REMARK      Same as: C07425
            ATC code: N04BC02
            Chemical structure group: DG00861
            Product (DG00861): D00502<JP>
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
COMMENT     Ergot alkaloid derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 66104-22-1
            PubChem: 96025026
            ChEBI: 63617
            LigandBox: D08339
            NIKKAJI: J19.083G
ATOM        22
            1   C8y C    21.7700  -20.6500
            2   C8y C    21.7700  -19.2500
            3   C8y C    22.9600  -21.2800
            4   C8y C    20.5800  -21.2800
            5   C1y C    22.9600  -18.5500
            6   C8x C    20.6500  -18.5500
            7   C1x C    24.1500  -20.6500
            8   C8x C    22.9600  -22.6800
            9   N4x N    20.5800  -22.6800
            10  C8x C    19.4600  -20.5800
            11  C1y C    24.1500  -19.2500
            12  C1x C    22.9600  -17.2200
            13  C8x C    19.4600  -19.2500
            14  N1y N    25.3400  -18.6200
            15  C1y C    24.1500  -16.5200
            16  C1x C    25.3400  -17.2200
            17  C1b C    26.5300  -19.2500
            18  C1b C    24.1500  -15.1900
            19  C1b C    27.7200  -18.6200
            20  S2a S    25.3400  -14.4900
            21  C1a C    28.8400  -19.3200
            22  C1a C    25.3400  -13.1600
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  11 1
            23    8   9 1
            24   10  13 2
            25   15  16 1
///
ENTRY       D08340                      Drug
NAME        Perhexiline (INN)
FORMULA     C19H35N
EXACT_MASS  277.277
MOL_WEIGHT  277.4879
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C08EX02
            Chemical structure group: DG00334
EFFICACY    Vasodilator (coronary), Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            CPT [HSA:1374 1375 126129 1376] [KO:K08765 K19523 K19524 K08766]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 6621-47-2
            PubChem: 96025027
            LigandBox: D08340
            NIKKAJI: J8.427A
ATOM        20
            1   C1x C    20.5800  -19.3200
            2   C1x C    20.5800  -20.7200
            3   C1x C    21.7700  -21.4200
            4   C1x C    22.9600  -20.7200
            5   C1y C    22.9600  -19.3200
            6   C1x C    21.7700  -18.6200
            7   C1x C    25.4100  -20.7200
            8   C1y C    25.4100  -19.3200
            9   C1c C    24.1500  -18.6200
            10  C1x C    26.6000  -21.4200
            11  C1x C    27.7900  -20.7200
            12  C1x C    27.7900  -19.3200
            13  C1x C    26.6000  -18.6200
            14  C1b C    24.1500  -17.2200
            15  C1y C    25.4100  -16.5200
            16  N1x N    26.6000  -17.2200
            17  C1x C    27.7900  -16.5200
            18  C1x C    27.7900  -15.1200
            19  C1x C    26.6000  -14.4200
            20  C1x C    25.4100  -15.1200
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
///
ENTRY       D08341                      Drug
NAME        Perphenazine decanoate;
            Trilafon dekanoat (TN)
FORMULA     C31H44ClN3O2S
EXACT_MASS  557.2843
MOL_WEIGHT  558.218
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AB03
            Chemical structure group: DG00875
            Product (DG00875): D00503<JP/US> D02037<JP> D04038<JP> D04965<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 61120-81-8
            PubChem: 96025028
            ChEBI: 177469
            LigandBox: D08341
            NIKKAJI: J268.401B
ATOM        38
            1   C8x C    17.5700  -19.3200
            2   C8x C    17.5700  -20.7900
            3   C8x C    18.7600  -21.4900
            4   C8y C    19.9500  -20.7900
            5   C8y C    19.9500  -19.3200
            6   C8x C    18.7600  -18.6200
            7   S2x S    21.2100  -21.4900
            8   C8y C    22.4000  -20.7900
            9   C8y C    22.4000  -19.3200
            10  N4y N    21.2100  -18.6200
            11  C8x C    23.5900  -21.4900
            12  C8x C    24.8500  -20.7900
            13  C8y C    24.8500  -19.3200
            14  C8x C    23.5900  -18.6200
            15  C1b C    21.2100  -17.2200
            16  C1b C    22.4000  -16.5200
            17  C1b C    23.5900  -17.2200
            18  N1y N    24.7800  -16.5200
            19  C1x C    25.9700  -17.2200
            20  C1x C    27.2300  -16.5200
            21  N1y N    27.2300  -15.1200
            22  C1x C    26.0400  -14.4200
            23  C1x C    24.7800  -15.1200
            24  C1b C    28.4200  -14.4200
            25  C1b C    29.6800  -15.1200
            26  O7a O    30.8000  -14.4200
            27  X   Cl   26.0400  -18.6200
            28  C7a C    32.0124  -15.1200
            29  C1b C    33.2249  -14.4200
            30  C1b C    34.4373  -15.1200
            31  C1b C    35.6497  -14.4200
            32  C1b C    36.8622  -15.1200
            33  C1b C    38.0746  -14.4200
            34  C1b C    39.2870  -15.1200
            35  C1b C    40.4995  -14.4200
            36  C1b C    41.7119  -15.1200
            37  C1a C    42.9244  -14.4200
            38  O6a O    32.0124  -16.5198
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   28  38 2
///
ENTRY       D08342                      Drug
NAME        Perphenazine enantate;
            Perphenazine enanthate;
            Trilafon (TN)
FORMULA     C28H38ClN3O2S
EXACT_MASS  515.2373
MOL_WEIGHT  516.1382
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AB03
            Chemical structure group: DG00875
            Product (DG00875): D00503<JP/US> D02037<JP> D04038<JP> D04965<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 17528-28-8
            PubChem: 96025029
            LigandBox: D08342
            NIKKAJI: J287.075D
ATOM        35
            1   C8x C    11.5500  -19.3200
            2   C8x C    11.5500  -20.7900
            3   C8x C    12.7400  -21.4900
            4   C8y C    13.9300  -20.7900
            5   C8y C    13.9300  -19.3200
            6   C8x C    12.7400  -18.6200
            7   S2x S    15.1900  -21.4900
            8   C8y C    16.3800  -20.7900
            9   C8y C    16.3800  -19.3200
            10  N4y N    15.1900  -18.6200
            11  C8x C    17.5700  -21.4900
            12  C8x C    18.8300  -20.7900
            13  C8y C    18.8300  -19.3200
            14  C8x C    17.5700  -18.6200
            15  C1b C    15.1900  -17.2200
            16  C1b C    16.3800  -16.5200
            17  C1b C    17.5700  -17.2200
            18  N1y N    18.7600  -16.5200
            19  C1x C    19.9500  -17.2200
            20  C1x C    21.2100  -16.5200
            21  N1y N    21.2100  -15.1200
            22  C1x C    20.0200  -14.4200
            23  C1x C    18.7600  -15.1200
            24  C1b C    22.4000  -14.4200
            25  C1b C    23.6600  -15.1200
            26  O7a O    24.7100  -14.4200
            27  X   Cl   20.0200  -18.6200
            28  C7a C    25.9700  -15.1200
            29  C1b C    27.1600  -14.4200
            30  C1b C    28.3500  -15.1200
            31  C1b C    29.6100  -14.4200
            32  C1b C    30.8000  -15.1200
            33  C1b C    31.9900  -14.4200
            34  C1a C    33.1800  -15.1200
            35  O6a O    25.9700  -16.5200
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   28  35 2
///
ENTRY       D08343                      Drug
NAME        Pethidine (INN);
            Meperidine;
            Pethidine DBL (TN)
FORMULA     C15H21NO2
EXACT_MASS  247.1572
MOL_WEIGHT  247.3327
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C07128
            ATC code: N02AB02
            Chemical structure group: DG00816
            Product (DG00816): D01383<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Synthesis opioid
            Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 57-42-1
            PubChem: 96025030
            ChEBI: 6754
            LigandBox: D08343
            NIKKAJI: J4.578K
ATOM        18
            1   C8x C    25.1300  -16.0300
            2   C8y C    25.1300  -17.4300
            3   C8x C    26.3200  -18.1300
            4   C8x C    27.5100  -17.4300
            5   C8x C    27.5100  -16.0300
            6   C8x C    26.3200  -15.3300
            7   C1z C    23.8700  -18.1300
            8   C1x C    22.6800  -17.5000
            9   C1x C    21.4900  -18.2000
            10  N1y N    21.4900  -19.6000
            11  C1x C    22.6800  -20.2300
            12  C1x C    23.8700  -19.5300
            13  C1a C    20.2300  -20.3000
            14  C7a C    24.5700  -19.3900
            15  O7a O    26.0400  -19.3900
            16  O6a O    23.8700  -20.5800
            17  C1b C    26.6700  -20.5800
            18  C1a C    28.1400  -20.5800
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
///
ENTRY       D08344                      Drug
NAME        Tozasertib lactate (USAN);
            MK-0457
FORMULA     C23H28N8OS. (C3H6O3)x
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01365
EFFICACY    Antineoplastic, Aurora kinase (serine/threonine kinase) inhibitor
TARGET      AURK [HSA:6790 9212 6795] [KO:K11481 K11479 K11480]
            BCR-ABL [HSA:25] [KO:K06619]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
INTERACTION  
DBLINKS     CAS: 899827-04-4
            PubChem: 96025031
            LigandBox: D08344
ATOM        39
            1   C8x C    10.5000  -19.1800
            2   C8y C    10.5000  -20.5800
            3   C8x C    11.6900  -21.2800
            4   C8x C    12.9500  -20.5800
            5   C8y C    12.9500  -19.1800
            6   C8x C    11.6900  -18.4800
            7   S2a S    14.1400  -18.4800
            8   C8y C    15.3300  -19.1800
            9   N5x N    15.3300  -20.5800
            10  C8y C    16.5900  -21.2800
            11  C8x C    17.7800  -20.5800
            12  C8y C    17.7800  -19.1800
            13  N5x N    16.5900  -18.4800
            14  N1b N    18.9700  -18.4800
            15  C8y C    20.1600  -19.1800
            16  N1y N    16.5900  -22.6800
            17  C1x C    15.4000  -23.3800
            18  C1x C    15.4000  -24.7800
            19  N1y N    16.5900  -25.4800
            20  C1x C    17.7800  -24.7800
            21  C1x C    17.7800  -23.3800
            22  C1a C    16.5900  -26.8800
            23  N1b N     9.3100  -21.2800
            24  C5a C     8.1200  -20.5800
            25  C1y C     6.8600  -21.2800
            26  O5a O     8.1200  -19.1800
            27  C1x C     5.5300  -21.2800
            28  C1x C     6.2300  -22.4700
            29  N5x N    20.5800  -20.5100
            30  N4x N    21.9800  -20.5100
            31  C8y C    22.4700  -19.1800
            32  C8x C    21.2800  -18.3400
            33  C1a C    23.7300  -18.7600
            34  O1a O    27.9300  -21.4900
            35  C1c C    29.1424  -22.1900
            36  C6a C    30.3379  -21.4996
            37  C1a C    29.1425  -23.5898
            38  O6a O    31.5253  -22.1851
            39  O6a O    30.3380  -20.0903
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    2  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   27  28 1
            30   28  25 1
            31   25  27 1
            32   15  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   15  32 1
            37   31  33 1
            38   35  34 1 #Down
            39   35  36 1
            40   35  37 1
            41   36  38 1
            42   36  39 2
BRACKET     1    26.3200  -24.7800   26.3200  -19.3900
            1    33.1800  -19.3900   33.1800  -24.7800
            1  x
  ORIGINAL  1   34  35  36  37  38  39
  REPEAT    1 
///
ENTRY       D08345                      Drug
NAME        Phenamacide hydrochloride;
            Aklonin (TN)
FORMULA     C13H20NO2. Cl
EXACT_MASS  257.1183
MOL_WEIGHT  257.7564
EFFICACY    Antispasmodic
DBLINKS     CAS: 31031-74-0
            PubChem: 96025032
            LigandBox: D08345
ATOM        17
            1   C8x C    15.6358  -22.8448
            2   C8x C    15.6358  -24.2467
            3   C8x C    16.8275  -24.9477
            4   C8x C    18.0191  -24.2467
            5   C8y C    18.0191  -22.8448
            6   C8x C    16.8275  -22.1438
            7   C1c C    19.2809  -22.1438
            8   C7a C    20.4725  -22.8448
            9   O7a O    21.7342  -22.1438
            10  C1b C    22.9259  -22.8448
            11  C1b C    24.1175  -22.1438
            12  C1c C    25.3793  -22.8448
            13  C1a C    26.5709  -22.1438
            14  O6a O    20.4725  -24.2467
            15  N1a N    19.2809  -20.7419 #+
            16  C1a C    25.3793  -24.2467
            17  X   Cl   23.4979  -20.6757 #-
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  14 2
            15    7  15 1
            16   12  16 1
///
ENTRY       D08346                      Drug
NAME        Phenazopyridine (INN);
            Fenazopiridina (TN)
FORMULA     C11H11N5
EXACT_MASS  213.1014
MOL_WEIGHT  213.2385
REMARK      Same as: C07429
            ATC code: G04BX06
            Chemical structure group: DG00488
EFFICACY    Analgesic (urinary tract)
DBLINKS     CAS: 94-78-0
            PubChem: 96025033
            ChEBI: 71416
            LigandBox: D08346
            NIKKAJI: J4.703A
ATOM        16
            1   C8y C    25.3400  -18.2700
            2   C8y C    26.6000  -17.5700
            3   N2b N    24.1500  -17.5700
            4   C8x C    25.3400  -19.6700
            5   N5x N    27.7900  -18.2700
            6   N1a N    26.6000  -16.1700
            7   N2b N    22.9600  -18.2700
            8   C8x C    26.6000  -20.3700
            9   C8y C    27.7900  -19.6700
            10  C8y C    21.7700  -17.5700
            11  N1a N    28.9800  -20.3700
            12  C8x C    20.5100  -18.2700
            13  C8x C    21.7700  -16.1700
            14  C8x C    19.3200  -17.5700
            15  C8x C    20.5100  -15.4700
            16  C8x C    19.3200  -16.1700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    8   9 2
            17   15  16 2
///
ENTRY       D08347                      Drug
NAME        Phendimetrazine (INN)
FORMULA     C12H17NO
EXACT_MASS  191.131
MOL_WEIGHT  191.2695
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Same as: C07904
            Chemical structure group: DG01537
            Product (DG01537): D02080<US>
EFFICACY    Appetite suppressant (systemic), Stimulant (central)
COMMENT     Active form of prodrug: Phenmetrazine [CPD:C07432]
            Morpholine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 634-03-7
            PubChem: 96025034
            ChEBI: 8059
            LigandBox: D08347
            NIKKAJI: J6.905A
ATOM        14
            1   C8x C    15.3300  -27.5100
            2   C8x C    15.3300  -28.9100
            3   C8x C    16.5424  -29.6100
            4   C8x C    17.7549  -28.9100
            5   C8y C    17.7549  -27.5100
            6   C8x C    16.5424  -26.8100
            7   C1y C    18.9860  -26.7990
            8   C1y C    20.1912  -27.4947
            9   N1y N    21.4035  -26.7946
            10  C1x C    21.4035  -25.3946
            11  C1x C    20.1983  -24.6989
            12  O2x O    18.9859  -25.3990
            13  C1a C    22.6351  -27.5054
            14  C1a C    20.1916  -28.9096
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    9  13 1
            15    8  14 1 #Up
///
ENTRY       D08348                      Drug
NAME        Phendimetrazine hydrochloride;
            Antapentan (TN)
FORMULA     C12H17NO. HCl
EXACT_MASS  227.1077
MOL_WEIGHT  227.7304
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Chemical structure group: DG01537
            Product (DG01537): D02080<US>
EFFICACY    Appetite suppressant (systemic), Stimulant (central)
COMMENT     Morpholine derivative
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 7635-51-0
            PubChem: 96025035
            LigandBox: D08348
ATOM        15
            1   X   Cl   27.3952  -18.9160
            2   C8x C    17.3600  -17.0800
            3   C8x C    17.3600  -18.4800
            4   C8x C    18.5500  -19.1800
            5   C8x C    19.7400  -18.4800
            6   C8y C    19.7400  -17.0800
            7   C8x C    18.5500  -16.3800
            8   C1y C    21.0000  -16.3800
            9   C1y C    22.1900  -17.0800
            10  N1y N    23.3800  -16.3800
            11  C1x C    23.3800  -14.9800
            12  C1x C    22.1900  -14.2800
            13  O2x O    21.0000  -14.9800
            14  C1a C    24.6400  -17.0800
            15  C1a C    22.1900  -18.4800
BOND        15
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   6 1 #Down
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14   10  14 1
            15    9  15 1 #Up
///
ENTRY       D08349                      Drug
NAME        Phenelzine (BAN)
FORMULA     C8H12N2
EXACT_MASS  136.1
MOL_WEIGHT  136.1943
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Same as: C07430
            ATC code: N06AF03
            Chemical structure group: DG00948
            Product (DG00948): D00505<US>
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 51-71-8
            PubChem: 96025036
            ChEBI: 8060
            LigandBox: D08349
            NIKKAJI: J4.125D
ATOM        10
            1   C8y C    23.7300  -17.5700
            2   C8x C    23.7300  -16.1700
            3   C8x C    22.4700  -18.2000
            4   C1b C    24.9200  -18.2000
            5   C8x C    22.5400  -15.4700
            6   C8x C    21.2800  -17.5700
            7   C1b C    26.1100  -17.5700
            8   C8x C    21.2800  -16.1700
            9   N1b N    27.3000  -18.2000
            10  N1a N    28.5600  -17.5700
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10    6   8 2
///
ENTRY       D08350                      Drug
NAME        Pheneticillin (INN);
            Phenethicillin
FORMULA     C17H20N2O5S
EXACT_MASS  364.1093
MOL_WEIGHT  364.4161
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE05
            Chemical structure group: DG00538
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 147-55-7
            PubChem: 96025037
            LigandBox: D08350
            NIKKAJI: J10.198B
ATOM        25
            1   C1y C    25.3400  -17.1500
            2   C5x C    25.3400  -18.5500
            3   N1y N    26.7400  -18.5500
            4   C1y C    26.7400  -17.1500
            5   C1y C    28.0700  -18.9700
            6   C1z C    28.9100  -17.8500
            7   S2x S    28.0700  -16.7300
            8   C1a C    29.8900  -18.8300
            9   C1a C    29.8900  -16.8700
            10  C6a C    28.5600  -20.3700
            11  O6a O    29.9600  -20.3700
            12  O6a O    27.7200  -21.4900
            13  N1b N    24.0800  -16.4500
            14  C5a C    22.8900  -17.1500
            15  O5x O    24.0800  -19.2500
            16  O5a O    22.8900  -18.5500
            17  C1c C    21.7000  -16.4500
            18  O2a O    20.5100  -17.1500
            19  C8y C    19.3200  -16.4500
            20  C1a C    21.7000  -15.1200
            21  C8x C    19.3200  -15.0500
            22  C8x C    18.0600  -14.3500
            23  C8x C    16.8700  -15.0500
            24  C8x C    16.8700  -16.4500
            25  C8x C    18.0600  -17.1500
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
///
ENTRY       D08351                      Drug
NAME        Phenformin (BAN)
FORMULA     C10H15N5
EXACT_MASS  205.1327
MOL_WEIGHT  205.2596
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07673
            ATC code: A10BA01
            Chemical structure group: DG00112
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     Biguanide
TARGET      AMPK (PRKAA) [HSA:5562 5563] [KO:K07198]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 114-86-3
            PubChem: 96025038
            ChEBI: 8064
            PDB-CCD: 8CV
            LigandBox: D08351
            NIKKAJI: J10.592I
ATOM        15
            1   C8y C    21.5600  -15.4700
            2   C1b C    20.3700  -14.7700
            3   C8x C    21.5600  -16.8700
            4   C8x C    22.8200  -14.7700
            5   C1b C    19.1100  -15.4700
            6   C8x C    22.8200  -17.5700
            7   C8x C    24.0800  -15.4700
            8   N1b N    17.9900  -14.7700
            9   C8x C    24.0800  -16.8700
            10  C2c C    16.8000  -15.4700
            11  N1b N    15.5400  -14.7700
            12  N2a N    16.8000  -16.8700
            13  C2c C    14.3500  -15.4700
            14  N1a N    13.1600  -14.7700
            15  N2a N    14.3500  -16.8700
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1
///
ENTRY       D08352                      Drug
NAME        Phenformin hydrochloride;
            Debei (TN)
FORMULA     C10H15N5. HCl
EXACT_MASS  241.1094
MOL_WEIGHT  241.7205
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01684  Biguanide antidiabetic
             DG02044  Hypoglycemic agent
              DG01684  Biguanide antidiabetic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: A10BA01
            Chemical structure group: DG00112
EFFICACY    Antidiabetic, Hypoglycemic
COMMENT     Biguanide
TARGET      AMPK (PRKAA) [HSA:5562 5563] [KO:K07198]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 834-28-6
            PubChem: 96025039
            LigandBox: D08352
            NIKKAJI: J1.414.249E
ATOM        16
            1   C8y C    19.8800  -15.4700
            2   C1b C    18.6900  -14.7700
            3   C8x C    19.8800  -16.8700
            4   C8x C    21.0700  -14.7700
            5   C1b C    17.4300  -15.4700
            6   C8x C    21.0700  -17.5700
            7   C8x C    22.3300  -15.4700
            8   N1b N    16.2400  -14.7700
            9   C8x C    22.3300  -16.8700
            10  C2c C    15.0500  -15.4700
            11  N1b N    13.7900  -14.7700
            12  N2a N    15.0500  -16.8700
            13  C2c C    12.6000  -15.4700
            14  N1a N    11.4800  -14.7700
            15  N2a N    12.6000  -16.8700
            16  X   Cl   24.3600  -16.0300
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1
///
ENTRY       D08353                      Drug
NAME        Phenindamine (INN)
FORMULA     C19H19N
EXACT_MASS  261.1518
MOL_WEIGHT  261.3609
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Same as: C07790
            ATC code: R06AX04
            Chemical structure group: DG01110
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 82-88-2
            PubChem: 96025040
            ChEBI: 8065
            LigandBox: D08353
            NIKKAJI: J4.619A
ATOM        20
            1   C1y C    23.5900  -17.5000
            2   C2y C    24.6400  -16.5900
            3   C8y C    22.4000  -16.7300
            4   C8y C    23.5900  -18.9000
            5   C2y C    24.1500  -15.4000
            6   C1x C    26.0400  -16.8700
            7   C8y C    22.7500  -15.4000
            8   C8x C    21.0700  -17.0800
            9   C8x C    22.3300  -19.6000
            10  C8x C    24.7800  -19.6000
            11  C1x C    25.0600  -14.2100
            12  N1y N    26.8800  -15.7500
            13  C8x C    21.7700  -14.4200
            14  C8x C    20.0200  -16.1000
            15  C8x C    22.3300  -21.0000
            16  C8x C    24.7800  -21.0000
            17  C1x C    26.3900  -14.4900
            18  C1a C    28.2800  -16.0300
            19  C8x C    20.4400  -14.7700
            20  C8x C    23.5200  -21.7000
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20    5   7 1
            21   12  17 1
            22   14  19 1
            23   16  20 1
///
ENTRY       D08354                      Drug
NAME        Phenindione (INN);
            Hedulin (TN)
FORMULA     C15H10O2
EXACT_MASS  222.0681
MOL_WEIGHT  222.2387
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01761  Phenindion type coumarin derivative
REMARK      Same as: C07584
            ATC code: B01AA02
EFFICACY    Anticoagulant, Vitamin K antagonist
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 83-12-5
            PubChem: 96025041
            ChEBI: 8066
            PDB-CCD: UAS
            LigandBox: D08354
            NIKKAJI: J166.097G
ATOM        17
            1   C1y C    26.5645  -18.3654
            2   C8y C    27.9665  -18.3654
            3   C5x C    25.7234  -19.4870
            4   C5x C    25.7234  -17.2438
            5   C8x C    28.6675  -19.6272
            6   C8x C    28.6675  -17.1737
            7   C8y C    24.3915  -19.0664
            8   O5x O    26.1440  -20.8189
            9   C8y C    24.3915  -17.6644
            10  O5x O    26.2141  -15.9119
            11  C8x C    30.0695  -19.6272
            12  C8x C    30.0695  -17.1737
            13  C8x C    23.1998  -19.6973
            14  C8x C    23.1998  -16.9634
            15  C8x C    30.7705  -18.4355
            16  C8x C    21.9380  -18.9963
            17  C8x C    21.9381  -17.5943
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 2
            16   14  17 2
            17    7   9 2
            18   12  15 1
            19   16  17 1
///
ENTRY       D08355                      Drug
NAME        Pheniramine (INN)
FORMULA     C16H20N2
EXACT_MASS  240.1626
MOL_WEIGHT  240.3434
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA16 R06AB05
            Chemical structure group: DG01100
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Pheniramine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 86-21-5
            PubChem: 96025042
            LigandBox: D08355
            NIKKAJI: J4.935B
ATOM        18
            1   C8x C    27.8600  -19.3900
            2   C8x C    27.8600  -20.7900
            3   C8x C    26.6700  -21.4900
            4   C8x C    25.4100  -20.7900
            5   C8y C    25.4100  -19.3900
            6   N5x N    26.6700  -18.6900
            7   C1c C    24.2200  -18.6900
            8   C8y C    22.9600  -19.3900
            9   C1b C    24.2200  -17.2900
            10  C8x C    22.9600  -20.7900
            11  C8x C    21.7700  -21.4900
            12  C8x C    20.5100  -20.7900
            13  C8x C    20.5100  -19.3900
            14  C8x C    21.7700  -18.6900
            15  C1b C    25.4100  -16.5900
            16  N1c N    25.4100  -15.1200
            17  C1a C    26.6700  -14.4200
            18  C1a C    24.2200  -14.4200
BOND        19
            1    10  11 1
            2    11  12 2
            3    12  13 1
            4    13  14 2
            5    14   8 1
            6     9  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11   16  18 1
            12    1   2 2
            13    7   9 1
            14    2   3 1
            15    3   4 2
            16    4   5 1
            17    5   6 2
            18    6   1 1
            19    8  10 2
///
ENTRY       D08356                      Drug
NAME        Phenobarbital diethylamine;
            Gratusminal (TN)
FORMULA     C12H12N2O3. C4H11N
EXACT_MASS  305.1739
MOL_WEIGHT  305.3721
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
             DG03199  Antiepileptic agent
              DG01904  Barbiturate antiepileptic
            Metabolizing enzyme inducer
             DG01637  CYP1A2 inducer
             DG02891  CYP2B6 inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      ATC code: N03AA02
            Chemical structure group: DG00845
            Product (DG00845): D00506<JP> D00701<JP>
EFFICACY    Anticonvulsant, Sedative-hypnotic
COMMENT     Barbiturates
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]; CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559]
DBLINKS     PubChem: 96025043
            LigandBox: D08356
ATOM        22
            1   C1z C    19.9500  -18.3400
            2   C8y C    21.1400  -17.6400
            3   C5x C    18.6900  -17.6400
            4   C5x C    19.9500  -19.7400
            5   C1b C    21.1400  -19.0400
            6   C8x C    22.3300  -18.2700
            7   C8x C    21.1400  -16.2400
            8   N1x N    17.5000  -18.3400
            9   O5x O    18.6900  -16.2400
            10  N1x N    18.6900  -20.4400
            11  O5x O    21.1400  -20.4400
            12  C1a C    22.5400  -19.0400
            13  C8x C    23.5900  -17.5700
            14  C8x C    22.3300  -15.4700
            15  C5x C    17.5000  -19.7400
            16  C8x C    23.5900  -16.1700
            17  O5x O    16.3100  -20.4400
            18  C1a C    27.4400  -19.1100
            19  C1b C    28.6524  -18.4100
            20  N1b N    29.8649  -19.1100
            21  C1b C    31.0773  -18.4100
            22  C1a C    32.2897  -19.1100
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       D08357                      Drug
NAME        Phenothrin (INN);
            Hegor antipoux (TN)
FORMULA     C23H26O3
EXACT_MASS  350.1882
MOL_WEIGHT  350.4507
REMARK      Same as: C14387
            Therapeutic category: 6429
            ATC code: P03AC03
            Product: D08357<JP>
EFFICACY    Insecticide
  DISEASE   Scabies [DS:H01519]
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 26002-80-2
            PubChem: 96025044
            ChEBI: 34916
            LigandBox: D08357
            NIKKAJI: J10.128A
ATOM        26
            1   C1y C    20.5800  -18.1300
            2   C1y C    19.1800  -18.1300
            3   C1z C    19.8800  -16.8700
            4   C7a C    21.8400  -17.4300
            5   C2b C    17.9900  -17.4300
            6   C1a C    19.1800  -15.6800
            7   C1a C    20.5800  -15.6800
            8   O7a O    23.0300  -18.1300
            9   O6a O    21.8400  -16.0300
            10  C2c C    16.8000  -18.1300
            11  C1a C    15.6100  -17.4300
            12  C1a C    16.8000  -19.5300
            13  C1b C    24.2200  -17.4300
            14  C8y C    25.4100  -18.1300
            15  C8x C    25.4100  -19.5300
            16  C8x C    26.6700  -20.2300
            17  C8x C    27.8600  -19.5300
            18  C8y C    27.8600  -18.1300
            19  C8x C    26.6700  -17.4300
            20  O2a O    29.0500  -17.4300
            21  C8y C    30.2400  -18.1300
            22  C8x C    30.2400  -19.5300
            23  C8x C    31.5000  -20.2300
            24  C8x C    32.6900  -19.5300
            25  C8x C    32.6900  -18.1300
            26  C8x C    31.5000  -17.4300
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   10  12 1
            12    2   3 1
            13    8  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
///
ENTRY       D08358                      Drug
NAME        Phenoxybenzamine (INN)
FORMULA     C18H22ClNO
EXACT_MASS  303.139
MOL_WEIGHT  303.8264
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
REMARK      Same as: C07435
            ATC code: C04AX02
            Chemical structure group: DG00285
            Product (DG00285): D00507<US>
EFFICACY    Antihypertensive, Vasodilator (peripheric), alpha-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 59-96-1
            PubChem: 96025045
            ChEBI: 8077
            LigandBox: D08358
            NIKKAJI: J4.795C
ATOM        21
            1   C8x C    19.7400  -19.1100
            2   C8x C    19.7400  -20.5100
            3   C8x C    20.9524  -21.2100
            4   C8y C    22.1649  -20.5100
            5   C8x C    22.1649  -19.1100
            6   C8x C    20.9524  -18.4100
            7   C1b C    23.3960  -21.2210
            8   N1c N    24.6012  -20.5253
            9   C1c C    25.7835  -21.2081
            10  C1b C    26.9775  -20.5188
            11  C1a C    25.7835  -22.6098
            12  C1b C    24.6016  -19.1104
            13  C1b C    25.7905  -18.4241
            14  X   Cl   25.7910  -17.0103
            15  O2a O    28.1654  -21.2048
            16  C8y C    29.3565  -20.5171
            17  C8x C    30.5459  -21.2039
            18  C8x C    31.7584  -20.5040
            19  C8x C    31.7585  -19.1040
            20  C8x C    30.5691  -18.4172
            21  C8x C    29.3566  -19.1171
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    8  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
///
ENTRY       D08359                      Drug
NAME        Phenoxyethanol (NF);
            Fungal Terminator [veterinary] (TN)
FORMULA     C8H10O2
EXACT_MASS  138.0681
MOL_WEIGHT  138.1638
EFFICACY    Antiseptic, Pharmaceutic aid (preservative)
DBLINKS     CAS: 122-99-6
            PubChem: 135626617
            PDB-CCD: 268
            LigandBox: D08359
ATOM        10
            1   C8x C    18.2000  -16.3100
            2   C8x C    18.2000  -17.7100
            3   C8x C    19.4124  -18.4100
            4   C8x C    20.6249  -17.7100
            5   C8y C    20.6249  -16.3100
            6   C8x C    19.4124  -15.6100
            7   O2a O    21.8624  -15.6100
            8   C1b C    23.0749  -16.3100
            9   C1b C    24.2873  -15.6100
            10  O1a O    25.4997  -16.3100
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
///
ENTRY       D08360                      Drug
NAME        Phenoxymethylpenicillin calcium;
            Calcipen (TN)
FORMULA     (C16H17N2O5S)2. 4H2O. Ca
EXACT_MASS  810.1765
MOL_WEIGHT  810.9023
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE02
            Chemical structure group: DG00535
            Product (DG00535): D00497<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 96025046
            LigandBox: D08360
ATOM        53
            1   C1y C    20.4400  -17.2200
            2   C5x C    20.4400  -18.6200
            3   N1y N    21.8400  -18.6200
            4   C1y C    21.8400  -17.2200
            5   C1y C    23.1700  -19.0400
            6   C1z C    24.0100  -17.9200
            7   S2x S    23.1700  -16.8000
            8   C1a C    24.9900  -18.9000
            9   C1a C    24.9900  -16.9400
            10  C6a C    23.6600  -20.3700
            11  O6a O    25.0600  -20.3700 #-
            12  O6a O    22.8200  -21.4900
            13  N1b N    19.2500  -16.5200
            14  C5a C    18.0600  -17.2200
            15  O5x O    19.2500  -19.3200
            16  O5a O    18.0600  -18.6200
            17  C1b C    16.8700  -16.5200
            18  O2a O    15.6800  -17.2200
            19  C8y C    14.4200  -16.5200
            20  C8x C    14.4200  -15.1200
            21  C8x C    13.2300  -14.4200
            22  C8x C    12.0400  -15.1200
            23  C8x C    12.0400  -16.5200
            24  C8x C    13.2300  -17.2200
            25  Z   Ca   29.4700  -18.9700 #2+
            26  O0  O    32.2000  -16.0300
            27  C1y C    20.4400  -17.2200
            28  C5x C    20.4400  -18.6200
            29  N1y N    21.8400  -18.6200
            30  C1y C    21.8400  -17.2200
            31  S2x S    23.1700  -16.8000
            32  C1z C    24.0100  -17.9200
            33  C1y C    23.1700  -19.0400
            34  C6a C    23.6600  -20.3700
            35  O6a O    25.0600  -20.3700 #-
            36  O6a O    22.8200  -21.4900
            37  C1a C    24.9900  -18.9000
            38  C1a C    24.9900  -16.9400
            39  O5x O    19.2500  -19.3200
            40  N1b N    19.2500  -16.5200
            41  C5a C    18.0600  -17.2200
            42  O5a O    18.0600  -18.6200
            43  C1b C    16.8700  -16.5200
            44  O2a O    15.6800  -17.2200
            45  C8y C    14.4200  -16.5200
            46  C8x C    14.4200  -15.1200
            47  C8x C    13.2300  -14.4200
            48  C8x C    12.0400  -15.1200
            49  C8x C    12.0400  -16.5200
            50  C8x C    13.2300  -17.2200
            51  O0  O    32.2000  -16.0300
            52  O0  O    32.2000  -16.0300
            53  O0  O    32.2000  -16.0300
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   27  30 1
            31   29  33 1
            32   33  32 1
            33   32  31 1
            34   30  31 1
            35   32  37 1
            36   32  38 1
            37   33  34 1 #Down
            38   34  35 1
            39   34  36 2
            40   27  40 1 #Up
            41   40  41 1
            42   28  39 2
            43   41  42 2
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 2
            48   46  47 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52   45  50 1
BRACKET     1    11.5500  -22.1200   11.5500  -14.0000
            1    26.9500  -14.0000   26.9500  -22.1200
            1  2
  ORIGINAL  1    1   2   3   4   7   6   5  10  11  12   8   9  13  16  14  15
            1   17  18  19  20  21  22  23  24  25
  REPEAT    1   28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43
            1   44  45  46  47  48  49  50  51  52
            2    30.0300  -16.8000   30.0300  -15.1200
            2    33.0400  -15.1200   33.0400  -16.8000
            2  4
  ORIGINAL  2   27
  REPEAT    2   53  54  55
///
ENTRY       D08361                      Drug
NAME        Phentetramine;
            Fentetramine;
            Alzaten (TN)
FORMULA     C17H21N5O4
EXACT_MASS  359.1594
MOL_WEIGHT  359.3797
EFFICACY    Antihypotensive
DBLINKS     PubChem: 96025047
            LigandBox: D08361
ATOM        26
            1   N4y N    15.8200  -25.7600
            2   C8y C    15.8200  -27.1600
            3   N4y N    17.0324  -27.8600
            4   C8y C    18.2449  -27.1600
            5   C8y C    18.2449  -25.7600
            6   C8y C    17.0324  -25.0600
            7   O5x O    17.0324  -23.6602
            8   O5x O    14.6076  -27.8600
            9   N5x N    19.5764  -27.5926
            10  C8y C    20.3993  -26.4600
            11  N4y N    19.5764  -25.3274
            12  C1a C    14.6076  -25.0600
            13  C1a C    17.0324  -29.2598
            14  C1a C    20.0075  -24.0006
            15  N1c N    21.7700  -26.4600
            16  C1a C    22.4700  -27.6724
            17  C1b C    22.4700  -25.2476
            18  C1c C    23.8698  -25.2476
            19  C8y C    24.5603  -24.0520
            20  O1a O    24.5796  -26.4768
            21  C8x C    25.9697  -24.0520
            22  C8x C    26.6697  -22.8395
            23  C8y C    25.9697  -21.6271
            24  C8x C    24.5602  -21.6271
            25  C8x C    23.8602  -22.8396
            26  O1a O    26.6685  -20.4167
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 1
            13    1  12 1
            14    3  13 1
            15   11  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   23  26 1
///
ENTRY       D08362                      Drug
NAME        Phentolamine (INN)
FORMULA     C17H19N3O
EXACT_MASS  281.1528
MOL_WEIGHT  281.3523
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      ATC code: C04AB01 V03AB36
            Chemical structure group: DG00280
            Product (DG00280): D00509<JP/US>
EFFICACY    Vasodilator, alpha-Adrenergic receptor antagonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 50-60-2
            PubChem: 96025048
            ChEBI: 8081
            LigandBox: D08362
            NIKKAJI: J4.105J
ATOM        21
            1   N1c N    24.1500  -18.4800
            2   C8y C    25.4100  -19.1800
            3   C8y C    22.9600  -19.1800
            4   C1b C    24.1500  -17.0800
            5   C8x C    26.6000  -18.4800
            6   C8x C    25.4100  -20.5800
            7   C8x C    22.9600  -20.5800
            8   C8x C    21.7700  -18.4800
            9   C2y C    25.4100  -16.3800
            10  C8y C    27.7900  -19.1800
            11  C8x C    26.6000  -21.2800
            12  C8x C    21.7700  -21.2800
            13  C8x C    20.5100  -19.1800
            14  N1x N    26.7400  -16.8000
            15  N2x N    25.4100  -14.9800
            16  C8x C    27.7900  -20.5800
            17  O1a O    29.0500  -18.4800
            18  C8y C    20.5100  -20.5800
            19  C1x C    27.5800  -15.7500
            20  C1x C    26.8100  -14.5600
            21  C1a C    19.3200  -21.2800
BOND        23
            1     2   5 1
            2     2   6 2
            3     3   7 1
            4     3   8 2
            5     4   9 1
            6     5  10 2
            7     6  11 1
            8     7  12 2
            9     8  13 1
            10    9  14 1
            11    9  15 2
            12   10  16 1
            13   10  17 1
            14   12  18 1
            15   14  19 1
            16   15  20 1
            17   18  21 1
            18   11  16 2
            19   13  18 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
///
ENTRY       D08363                      Drug
NAME        Phenylbutazone calcium;
            Peralgin (TN)
FORMULA     (C19H19N2O2)2. Ca
EXACT_MASS  654.2519
MOL_WEIGHT  654.8107
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      ATC code: M01AA01 M02AA01
            Chemical structure group: DG00745
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
COMMENT     Pyrazolon derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 70145-60-7
            PubChem: 96025049
ATOM        47
            1   C1y C    20.7900  -17.9200 #-
            2   C1b C    22.1900  -17.9200
            3   C5x C    19.9500  -16.8000
            4   N1y N    18.6200  -17.2200
            5   N1y N    18.6200  -18.6900
            6   C5x C    19.9500  -19.1100
            7   O5x O    20.4400  -20.3700
            8   O5x O    20.4400  -15.5400
            9   C8x C    14.9800  -15.1200
            10  C8x C    14.9800  -16.5200
            11  C8x C    16.1700  -17.2200
            12  C8y C    17.4300  -16.5200
            13  C8x C    17.4300  -15.1200
            14  C8x C    16.1700  -14.4200
            15  C8x C    14.9800  -19.3900
            16  C8x C    14.9800  -20.7900
            17  C8x C    16.1700  -21.4900
            18  C8x C    17.4300  -20.7900
            19  C8y C    17.4300  -19.3900
            20  C8x C    16.1700  -18.6900
            21  C1b C    22.8900  -16.7300
            22  C1b C    24.2900  -16.7300
            23  C1a C    24.9900  -15.5400
            24  Z   Ca   29.9600  -17.5700 #2+
            25  C1y C    20.7900  -17.9200 #-
            26  C1b C    22.1900  -17.9200
            27  C1b C    22.8900  -16.7300
            28  C1b C    24.2900  -16.7300
            29  C1a C    24.9900  -15.5400
            30  C5x C    19.9500  -16.8000
            31  N1y N    18.6200  -17.2200
            32  N1y N    18.6200  -18.6900
            33  C5x C    19.9500  -19.1100
            34  O5x O    20.4400  -20.3700
            35  C8y C    17.4300  -19.3900
            36  C8x C    17.4300  -20.7900
            37  C8x C    16.1700  -21.4900
            38  C8x C    14.9800  -20.7900
            39  C8x C    14.9800  -19.3900
            40  C8x C    16.1700  -18.6900
            41  C8y C    17.4300  -16.5200
            42  C8x C    16.1700  -17.2200
            43  C8x C    14.9800  -16.5200
            44  C8x C    14.9800  -15.1200
            45  C8x C    16.1700  -14.4200
            46  C8x C    17.4300  -15.1200
            47  O5x O    20.4400  -15.5400
BOND        50
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
            26   25  26 1
            27   25  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   25  33 1
            32   33  34 2
            33   30  47 2
            34   44  43 2
            35   43  42 1
            36   42  41 2
            37   41  46 1
            38   46  45 2
            39   44  45 1
            40   41  31 1
            41   39  38 2
            42   38  37 1
            43   37  36 2
            44   36  35 1
            45   35  40 2
            46   39  40 1
            47   35  32 1
            48   26  27 1
            49   27  28 1
            50   28  29 1
BRACKET     1    12.9500  -22.1200   12.9500  -13.3000
            1    27.2300  -13.3000   27.2300  -22.1200
            1  2
  ORIGINAL  1    1   2  21  22  23   3   4   5   6   7  19  18  17  16  15  20
            1   12  11  10   9  14  13   8
  REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47
///
ENTRY       D08364                      Drug
NAME        Phenylbutazone sodium;
            Ambene (TN)
FORMULA     C19H19N2O2. Na
EXACT_MASS  330.1344
MOL_WEIGHT  330.3561
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      ATC code: M01AA01 M02AA01
            Chemical structure group: DG00745
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
COMMENT     Pyrazolon derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
DBLINKS     CAS: 129-18-0
            PubChem: 96025050
            NIKKAJI: J57.832K
ATOM        24
            1   C1y C    24.8500  -18.1300 #-
            2   C1b C    26.2500  -18.1300
            3   C5x C    24.0100  -17.0100
            4   N1y N    22.6800  -17.4300
            5   N1y N    22.6800  -18.9000
            6   C5x C    24.0100  -19.3200
            7   O5x O    24.5000  -20.5800
            8   O5x O    24.5000  -15.7500
            9   C8x C    19.0400  -15.3300
            10  C8x C    19.0400  -16.7300
            11  C8x C    20.2300  -17.4300
            12  C8y C    21.4900  -16.7300
            13  C8x C    21.4900  -15.3300
            14  C8x C    20.2300  -14.6300
            15  C8x C    19.0400  -19.6000
            16  C8x C    19.0400  -21.0000
            17  C8x C    20.2300  -21.7000
            18  C8x C    21.4900  -21.0000
            19  C8y C    21.4900  -19.6000
            20  C8x C    20.2300  -18.9000
            21  C1b C    26.9500  -16.9400
            22  C1b C    28.3500  -16.9400
            23  C1a C    29.0500  -15.7500
            24  Z   Na   30.7300  -19.7400 #+
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
///
ENTRY       D08365                      Drug
NAME        Phenylephrine (INN);
            Phenylephrine Minims (TN)
FORMULA     C9H13NO2
EXACT_MASS  167.0946
MOL_WEIGHT  167.205
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Same as: C07441
            ATC code: C01CA06 R01AA04 R01AB01 R01BA03 S01FB01 S01GA05
            Chemical structure group: DG00215
            Product (DG00215): D00511<JP/US>
            Product (mixture): D10837<US> D11853<US>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 59-42-7
            PubChem: 96025051
            ChEBI: 8093
            LigandBox: D08365
            NIKKAJI: J8.601K
ATOM        12
            1   C8y C    13.1600  -38.5700
            2   C8x C    13.1600  -39.9700
            3   C8x C    14.3724  -40.6700
            4   C8x C    15.5849  -39.9700
            5   C8y C    15.5849  -38.5700
            6   C8x C    14.3724  -37.8700
            7   O1a O    11.9476  -37.8700
            8   C1c C    16.8160  -37.8590
            9   C1b C    18.0212  -38.5547
            10  O1a O    16.8157  -36.4701
            11  N1b N    19.2035  -37.8719
            12  C1a C    20.3975  -38.5612
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1 #Up
            11    9  11 1
            12   11  12 1
///
ENTRY       D08366                      Drug
NAME        Phenylephrine tartrate;
            L-Phenylephrine tartrate;
            Boraline (TN)
FORMULA     C9H13NO2. C4H6O6
EXACT_MASS  317.1111
MOL_WEIGHT  317.2919
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: C01CA06 R01AA04 R01AB01 R01BA03 S01FB01 S01GA05
            Chemical structure group: DG00215
            Product (DG00215): D00511<JP/US>
EFFICACY    Antihypotensive, Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            See [DR:D08966]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 13998-27-1
            PubChem: 96025052
            LigandBox: D08366
            NIKKAJI: J220.439H
ATOM        22
            1   O6a O    20.9729  -16.4548
            2   C6a C    22.1809  -15.7573
            3   C1c C    23.3891  -16.4548
            4   C1c C    24.5971  -15.7573
            5   C6a C    25.8052  -16.4548
            6   O6a O    27.0133  -15.7573
            7   O6a O    22.1809  -14.3626
            8   O6a O    25.8052  -17.8497
            9   O1a O    23.3891  -17.8496
            10  O1a O    24.5971  -14.3624
            11  C8y C    10.7100  -16.4500
            12  C8x C    10.7100  -17.8500
            13  C8x C    11.9000  -18.5500
            14  C8x C    13.0900  -17.8500
            15  C8y C    13.0900  -16.4500
            16  C8x C    11.9000  -15.7500
            17  O1a O     9.4500  -15.7500
            18  C1c C    14.3500  -15.7500
            19  C1b C    15.5400  -16.4500
            20  O1a O    14.3500  -14.3500
            21  N1b N    16.7300  -15.7500
            22  C1a C    17.9200  -16.4500
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1 #Up
            9     4  10 1 #Up
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   21  22 1
///
ENTRY       D08367                      Drug
NAME        Phenylphenol;
            2-Phenylphenol;
            Amocid (TN)
FORMULA     C12H10O
EXACT_MASS  170.0732
MOL_WEIGHT  170.2072
REMARK      Same as: C02499
EFFICACY    Disinfectant
DBLINKS     CAS: 90-43-7
            PubChem: 96025053
            ChEBI: 17043
            PDB-CCD: CH9
            LigandBox: D08367
            NIKKAJI: J3.555F
ATOM        13
            1   C8y C    23.5200  -17.5700
            2   C8y C    24.7800  -18.2700
            3   C8x C    22.3300  -18.2700
            4   C8x C    23.5200  -16.1700
            5   C8y C    25.9700  -17.5700
            6   C8x C    24.7800  -19.6700
            7   C8x C    21.1400  -17.5700
            8   C8x C    22.3300  -15.4700
            9   C8x C    27.1600  -18.2700
            10  O1a O    25.9700  -16.1700
            11  C8x C    25.9700  -20.3700
            12  C8x C    21.1400  -16.1700
            13  C8x C    27.1600  -19.6700
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13    8  12 2
            14   11  13 1
///
ENTRY       D08368                      Drug
NAME        Phenylpropanolamine (INN);
            Fansia (TN)
FORMULA     C9H13NO
EXACT_MASS  151.0997
MOL_WEIGHT  151.2056
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      Same as: C07911
            ATC code: R01BA01
            Chemical structure group: DG01041
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Relative configuration (racemic mixture)
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 14838-15-4
            PubChem: 96025054
            ChEBI: 8104
            LigandBox: D08368
            NIKKAJI: J252.830D
ATOM        11
            1   C8x C    15.6269  -16.2060
            2   C8x C    15.6269  -17.6076
            3   C8x C    16.8407  -18.3084
            4   C8x C    18.0546  -17.6076
            5   C8y C    18.0546  -16.2060
            6   C8x C    16.8407  -15.5052
            7   C1c C    19.2871  -15.4941
            8   C1c C    20.4937  -16.1906
            9   O1a O    19.2868  -14.1037
            10  N1a N    21.6773  -15.5071
            11  C1a C    20.4941  -17.6072
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1
            8     7   8 1
            9     7   9 1 #Up
            10    8  10 1
            11    8  11 1 #Up
///
ENTRY       D08369                      Drug
NAME        Polyphloroglucinol phosphate;
            Dealyd (TN)
FORMULA     (C6H7O6P)x
CLASS       Neuropsychiatric agent
             DG01497  Catechol O-methyltransferase inhibitor
REMARK      ATC code: A03AX12
            Chemical structure group: DG00050
EFFICACY    Antispasmodic, Cathechol-O-methyltransferase (COMT) inhibitor
TARGET      COMT [HSA:1312] [KO:K00545]
DBLINKS     CAS: 51202-77-8
            PubChem: 96025055
            ChEBI: 177457
            LigandBox: D08369
ATOM        13
            1   C8y C    22.9600  -19.3200
            2   C8x C    22.9600  -17.9200
            3   C8x C    24.1500  -20.0200
            4   O1a O    21.7000  -20.0200
            5   C8y C    24.1500  -17.2200
            6   C8y C    25.3400  -19.3200
            7   C8x C    25.3400  -17.9200
            8   O1a O    24.1500  -15.8200
            9   O2b O    26.6000  -20.0200
            10  P1b P    28.0000  -20.0200
            11  O1c O    29.4000  -20.0200
            12  O1c O    28.0000  -18.6200
            13  O1c O    28.0000  -21.4200
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   10  13 1
BRACKET     1    19.8800  -22.1200   19.8800  -14.7700
            1    30.9400  -14.7700   30.9400  -22.1200
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13
  REPEAT    1 
///
ENTRY       D08370                      Drug
NAME        Pholedrine (INN)
FORMULA     C10H15NO
EXACT_MASS  165.1154
MOL_WEIGHT  165.2322
EFFICACY    Antihypotensive, Sympathomimetic
DBLINKS     CAS: 370-14-9
            PubChem: 96025056
            LigandBox: D08370
            NIKKAJI: J5.707J
ATOM        12
            1   C8x C    15.1200  -15.2600
            2   C8y C    15.1200  -16.6600
            3   C8x C    16.3324  -17.3600
            4   C8x C    17.5449  -16.6600
            5   C8y C    17.5449  -15.2600
            6   C8x C    16.3324  -14.5600
            7   O1a O    13.9076  -17.3600
            8   C1b C    18.7824  -14.5600
            9   C1c C    19.9949  -15.2600
            10  N1b N    21.2073  -14.5600
            11  C1a C    22.4197  -15.2600
            12  C1a C    19.9949  -16.6598
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
///
ENTRY       D08371                      Drug
NAME        Pholedrine sulfate;
            Pholedrin liquidum (TN)
FORMULA     (C10H15NO)2. H2SO4
EXACT_MASS  428.1981
MOL_WEIGHT  428.5429
EFFICACY    Antihypotensive, Sympathomimetic
DBLINKS     CAS: 6114-26-7
            PubChem: 96025057
            LigandBox: D08371
            NIKKAJI: J231.512B
ATOM        29
            1   C8x C    15.5400  -17.2200
            2   C8y C    15.5400  -18.6200
            3   C8x C    16.7300  -19.3200
            4   C8x C    17.9200  -18.6200
            5   C8y C    17.9200  -17.2200
            6   C8x C    16.7300  -16.5200
            7   O1a O    14.2800  -19.3200
            8   C1b C    19.1800  -16.5200
            9   C1c C    20.3700  -17.2200
            10  N1b N    21.6300  -16.5200
            11  C1a C    22.8200  -17.2200
            12  C1a C    20.3700  -18.6200
            13  S4a S    29.2600  -17.5700
            14  O1d O    29.2600  -16.1700
            15  O1d O    29.2600  -18.9700
            16  O1d O    30.6600  -17.5700
            17  O1d O    27.8600  -17.5700
            18  C8x C    15.5400  -17.2200
            19  C8y C    15.5400  -18.6200
            20  C8x C    16.7300  -19.3200
            21  C8x C    17.9200  -18.6200
            22  C8y C    17.9200  -17.2200
            23  C8x C    16.7300  -16.5200
            24  C1b C    19.1800  -16.5200
            25  C1c C    20.3700  -17.2200
            26  N1b N    21.6300  -16.5200
            27  C1a C    22.8200  -17.2200
            28  C1a C    20.3700  -18.6200
            29  O1a O    14.2800  -19.3200
BOND        28
            1    13  14 2
            2    13  15 2
            3    13  16 1
            4    13  17 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    2   7 1
            12    5   8 1
            13    8   9 1
            14    9  10 1
            15   10  11 1
            16    9  12 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   19  29 1
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   25  28 1
BRACKET     1    12.8100  -20.9300   12.8100  -14.9100
            1    24.5700  -14.9100   24.5700  -20.9300
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  12   7
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D08372                      Drug
NAME        Phosmet (BAN);
            Poron (TN);
            Del-Phos (TN)
FORMULA     C11H12NO4PS2
EXACT_MASS  316.9945
MOL_WEIGHT  317.321
REMARK      Same as: C18756
EFFICACY    Insecticide, Acetylcholinesterase inhibitor
COMMENT     organophosphorus compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 732-11-6
            PubChem: 96025058
            ChEBI: 38786
            LigandBox: D08372
ATOM        19
            1   C8x C    16.5200  -17.9900
            2   C8x C    16.5200  -19.3900
            3   C8x C    17.7324  -20.0900
            4   C8y C    18.9449  -19.3900
            5   C8y C    18.9449  -17.9900
            6   C8x C    17.7324  -17.2900
            7   C5x C    20.2764  -19.8226
            8   N1y N    21.0993  -18.6900
            9   C5x C    20.2764  -17.5574
            10  O5x O    20.7075  -16.2306
            11  O5x O    20.7075  -21.1494
            12  C1b C    22.4700  -18.6900
            13  S2a S    23.1700  -19.9024
            14  P1a P    24.5700  -19.9024
            15  O2b O    25.9700  -19.9024
            16  S0  S    24.5700  -18.5024
            17  O2b O    24.5700  -21.3024
            18  C1a C    26.6604  -21.0979
            19  C1a C    23.3673  -21.9966
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    7  11 2
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   14  17 1
            19   15  18 1
            20   17  19 1
///
ENTRY       D08373                      Drug
NAME        Phoxim (BAN);
            Sebacil [veterinary] (TN)
FORMULA     C12H15N2O3PS
EXACT_MASS  298.0541
MOL_WEIGHT  298.2979
REMARK      Same as: C18757
EFFICACY    Anthelmintic (veterinary), Acetylcholinesterase inhibitor
COMMENT     organothiophosphate compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 14816-18-3
            PubChem: 96025059
            ChEBI: 38812
            LigandBox: D08373
            NIKKAJI: J3.772I
ATOM        19
            1   C8x C    18.4112  -17.3618
            2   C8x C    18.4112  -18.7619
            3   C8x C    19.6237  -19.4620
            4   C8x C    20.8363  -18.7619
            5   C8y C    20.8363  -17.3618
            6   C8x C    19.6237  -16.6617
            7   C2c C    22.0739  -16.6617
            8   N2b N    23.2865  -17.3618
            9   O2b O    24.4990  -16.6617
            10  P1a P    25.7116  -17.3618
            11  C3b C    22.0801  -15.2619
            12  S0  S    26.9242  -18.0618
            13  O2b O    26.4116  -16.1492
            14  O2b O    25.0115  -18.5743
            15  C1b C    27.7919  -16.1495
            16  C1a C    28.4828  -14.9537
            17  C1b C    25.0115  -19.9744
            18  C1a C    23.7942  -20.6774
            19  N3a N    22.0801  -13.8617
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12   10  12 2
            13   10  13 1
            14   10  14 1
            15   13  15 1
            16   15  16 1
            17   14  17 1
            18   17  18 1
            19   11  19 3
///
ENTRY       D08374                      Drug
NAME        Piketoprofen (INN);
            Calmatel (TN)
FORMULA     C22H20N2O2
EXACT_MASS  344.1525
MOL_WEIGHT  344.4064
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M02AA28
            Chemical structure group: DG01250
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 60576-13-8
            PubChem: 96025060
            LigandBox: D08374
            NIKKAJI: J18.444F
ATOM        26
            1   C8x C    14.5600  -17.3600
            2   C8x C    14.5600  -18.7600
            3   C8x C    15.7724  -19.4600
            4   C8x C    16.9849  -18.7600
            5   C8y C    16.9849  -17.3600
            6   C8x C    15.7724  -16.6600
            7   C5a C    18.2160  -16.6490
            8   C8y C    19.4211  -17.3447
            9   C8x C    19.4216  -18.7596
            10  C8x C    20.6342  -19.4593
            11  C8x C    21.8464  -18.7589
            12  C8y C    21.8460  -17.3440
            13  C8x C    20.6334  -16.6443
            14  C1c C    23.0524  -16.6600
            15  C5a C    24.2649  -17.3600
            16  N1b N    25.4773  -16.6600
            17  C8y C    26.6897  -17.3600
            18  C8x C    26.6897  -18.7599
            19  C8y C    27.9022  -19.4599
            20  C8x C    29.1146  -18.7599
            21  C8x C    29.1146  -17.3600
            22  N5x N    27.9022  -16.6600
            23  O5a O    18.2158  -15.2601
            24  C1a C    23.0578  -15.2603
            25  O5a O    24.2649  -18.7598
            26  C1a C    27.9022  -20.8597
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25    7  23 2
            26   14  24 1
            27   15  25 2
            28   19  26 1
///
ENTRY       D08375                      Drug
NAME        Piketoprofen hydrochloride;
            Triparsean (TN)
FORMULA     C22H20N2O2. HCl
EXACT_MASS  380.1292
MOL_WEIGHT  380.8673
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M02AA28
            Chemical structure group: DG01250
EFFICACY    Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     PubChem: 96025061
            LigandBox: D08375
ATOM        27
            1   C8x C    16.8700  -17.2200
            2   C8x C    16.8700  -18.6200
            3   C8x C    18.0600  -19.3200
            4   C8x C    19.3200  -18.6200
            5   C8y C    19.3200  -17.2200
            6   C8x C    18.0600  -16.5200
            7   C5a C    20.5100  -16.5200
            8   C8y C    21.7000  -17.2200
            9   C8x C    21.7000  -18.6200
            10  C8x C    22.9600  -19.3200
            11  C8x C    24.1500  -18.6200
            12  C8y C    24.1500  -17.2200
            13  C8x C    22.9600  -16.5200
            14  C1c C    25.3400  -16.5200
            15  C5a C    26.5300  -17.2200
            16  N1b N    27.7900  -16.5200
            17  C8y C    28.9800  -17.2200
            18  C8x C    28.9800  -18.6200
            19  C8y C    30.1700  -19.3200
            20  C8x C    31.4300  -18.6200
            21  C8x C    31.4300  -17.2200
            22  N5x N    30.1700  -16.5200
            23  O5a O    20.5100  -15.1200
            24  C1a C    25.3400  -15.1200
            25  O5a O    26.5300  -18.6200
            26  C1a C    30.1700  -20.7200
            27  X   Cl   34.3000  -17.7800
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25    7  23 2
            26   14  24 1
            27   15  25 2
            28   19  26 1
///
ENTRY       D08376                      Drug
NAME        Pilocarpine borate;
            pilolarpin ophtha (TN)
FORMULA     C11H16N2O2. xH3BO3
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
             DG01719  Parasympathomimetic agent
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
REMARK      ATC code: N07AX01 S01EB01
            Chemical structure group: DG00992
            Product (DG00992): D02200<JP/US>
EFFICACY    Miotic, Muscrinic receptor agonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
METABOLISM  Enzyme: CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     CAS: 16509-56-1
            PubChem: 96025062
            LigandBox: D08376
ATOM        19
            1   C1y C    18.3400  -18.5500
            2   C1y C    16.8700  -18.5500
            3   C1b C    19.5300  -19.2500
            4   C1x C    18.7600  -17.2200
            5   C7x C    16.4500  -17.2200
            6   C1b C    16.1000  -19.7400
            7   C8y C    20.5800  -18.6200
            8   O7x O    17.6400  -16.3800
            9   O6a O    15.1200  -16.8000
            10  C1a C    14.7000  -19.7400
            11  N4y N    22.0500  -18.6200
            12  C8x C    20.1600  -17.2200
            13  C8x C    22.4700  -17.2200
            14  C1a C    22.8200  -19.7400
            15  N5x N    21.2800  -16.3800
            16  Z   B    29.8900  -18.4800
            17  O1a O    29.8900  -17.0800
            18  O1a O    28.6776  -19.1800
            19  O1a O    31.1024  -19.1800
BOND        19
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2
            17   16  17 1
            18   16  18 1
            19   16  19 1
BRACKET     1    26.8800  -19.8100   26.8800  -16.0300
            1    32.9000  -16.0300   32.9000  -19.8100
            1  x
  ORIGINAL  1   16  17  18  19
  REPEAT    1 
///
ENTRY       D08377                      Drug
NAME        Pilsicainide (INN)
FORMULA     C17H24N2O
EXACT_MASS  272.1889
MOL_WEIGHT  272.3853
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
REMARK      Chemical structure group: DG01257
            Product (DG01257): D01554<JP>
EFFICACY    Antiarrhythmic, Sodium channel blocker
COMMENT     Class I antiarrhythmic agent (Ic)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 88069-67-4
            PubChem: 96025063
            ChEBI: 135127
            LigandBox: D08377
ATOM        20
            1   C8y C    25.8300  -17.0100
            2   C8y C    27.0200  -17.7100
            3   C8x C    28.2800  -17.0100
            4   C8x C    28.2800  -15.6100
            5   C8x C    27.0200  -14.9100
            6   C8y C    25.8300  -15.6100
            7   N1y N    22.1900  -20.5100
            8   C1z C    22.1900  -19.1100
            9   C1x C    23.5200  -20.9300
            10  C1x C    20.8600  -20.9300
            11  C1x C    23.5200  -18.6200
            12  C1x C    20.8600  -18.6200
            13  C1x C    24.3600  -19.8100
            14  C1x C    20.0200  -19.8100
            15  C1b C    22.1900  -17.7100
            16  C5a C    23.3800  -17.0100
            17  O5a O    23.3800  -15.6100
            18  N1b N    24.6400  -17.7100
            19  C1a C    24.6400  -14.9100
            20  C1a C    27.0200  -19.1100
BOND        22
            1     6   1 1
            2     7   8 1
            3     7   9 1
            4     7  10 1
            5     8  11 1
            6     8  12 1
            7     9  13 1
            8    10  14 1
            9    11  13 1
            10   12  14 1
            11    8  15 1
            12   15  16 1
            13    1   2 2
            14   16  17 2
            15    2   3 1
            16   16  18 1
            17   18   1 1
            18    3   4 2
            19    6  19 1
            20    4   5 1
            21    2  20 1
            22    5   6 2
///
ENTRY       D08378                      Drug
NAME        Pioglitazone (INN);
            Actos (TN)
FORMULA     C19H20N2O3S
EXACT_MASS  356.1195
MOL_WEIGHT  356.4387
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      Same as: C07675
            ATC code: A10BG03
            Chemical structure group: DG00117
            Product (DG00117): D00945<JP/US>
            Product (mixture): D09744<JP/US> D09848<JP/US>
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 111025-46-8
            PubChem: 96025064
            ChEBI: 8228
            LigandBox: D08378
            NIKKAJI: J866.288F
ATOM        25
            1   C1y C    32.9700  -20.3700
            2   C1b C    31.7800  -19.6700
            3   C8y C    30.5900  -20.3700
            4   C8x C    29.3300  -19.6700
            5   C8x C    30.5900  -21.7700
            6   C8x C    28.1400  -20.3700
            7   C8x C    29.3300  -22.4700
            8   C8y C    28.1400  -21.7700
            9   O2a O    26.9500  -22.4700
            10  C1b C    25.6900  -21.7700
            11  C1b C    24.5700  -22.4700
            12  C8y C    23.3800  -21.7700
            13  C8x C    23.3800  -20.3700
            14  N5x N    22.1900  -22.4700
            15  C8x C    22.1900  -19.6700
            16  C8x C    20.9300  -21.7700
            17  C8y C    20.9300  -20.3700
            18  C1b C    19.7400  -19.6700
            19  C1a C    18.5500  -20.3700
            20  C5x C    32.9698  -21.7700
            21  N1x N    34.3013  -22.2028
            22  C5x C    35.1243  -21.0703
            23  S2x S    34.3015  -19.9375
            24  O5x O    36.5400  -21.0704
            25  O5x O    31.8372  -22.5927
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   17  18 1
            18   18  19 1
            19    7   8 1
            20   16  17 1
            21    1  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25    1  23 1
            26   22  24 2
            27   20  25 2
///
ENTRY       D08379                      Drug
NAME        Pipemidic acid (INN);
            Nuril (TN)
FORMULA     C14H17N5O3
EXACT_MASS  303.1331
MOL_WEIGHT  303.3165
CLASS       Antibacterial
             DG01550  Quinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: J01MB04
            Chemical structure group: DG00631
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     CAS: 51940-44-4
            PubChem: 96025065
            ChEBI: 75250
            LigandBox: D08379
            NIKKAJI: J10.405A
ATOM        22
            1   N5x N    22.3300  -16.8700
            2   C8y C    22.3300  -18.2700
            3   N5x N    23.5200  -18.9700
            4   C8x C    23.5200  -16.1700
            5   C8y C    24.7800  -16.8700
            6   C8y C    24.7800  -18.2700
            7   N4y N    25.9700  -18.9700
            8   C8x C    27.1600  -18.2700
            9   C8y C    27.1600  -16.8700
            10  C8y C    25.9700  -16.1700
            11  O5x O    25.9700  -14.7700
            12  C6a C    28.4200  -16.1700
            13  O6a O    29.6100  -16.9400
            14  O6a O    28.4200  -14.7700
            15  N1y N    21.1400  -18.9700
            16  C1b C    25.9700  -20.3700
            17  C1a C    24.7100  -21.0700
            18  C1x C    19.8800  -18.2700
            19  C1x C    18.6900  -18.9700
            20  N1x N    18.6900  -20.3700
            21  C1x C    19.8800  -21.0700
            22  C1x C    21.1400  -20.3700
BOND        24
            1     9  12 1
            2    12  13 1
            3     1   2 1
            4    12  14 2
            5     2   3 2
            6     2  15 1
            7     3   6 1
            8     7  16 1
            9     5   4 1
            10   16  17 1
            11    5   6 2
            12    6   7 1
            13    7   8 1
            14    8   9 2
            15    9  10 1
            16   15  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  15 1
            22   10   5 1
            23    4   1 2
            24   10  11 2
///
ENTRY       D08380                      Drug
NAME        Piperacillin (INN);
            Peracin (TN)
FORMULA     C23H27N5O7S
EXACT_MASS  517.1631
MOL_WEIGHT  517.5548
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C14034
            ATC code: J01CA12
            Chemical structure group: DG00526
            Product (DG00526): D00466<JP>
            Product (mixture): D02505<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61477-96-1
            PubChem: 96025066
            ChEBI: 8232
            PDB-CCD: WPP
            LigandBox: D08380
            NIKKAJI: J18.442J
ATOM        36
            1   C1y C    30.1219  -18.6342
            2   C5x C    30.1219  -20.0353
            3   N1y N    31.5230  -20.0353
            4   C1y C    31.5230  -18.6342
            5   C1y C    32.8540  -20.4557
            6   C1z C    33.6947  -19.3348
            7   S2x S    32.8540  -18.2139
            8   C1a C    34.6754  -20.3156
            9   C1a C    34.6754  -18.3540
            10  C6a C    33.3444  -21.8568
            11  O6a O    34.7455  -21.8568
            12  O6a O    32.5037  -22.9776
            13  N1b N    28.9309  -17.9337
            14  C5a C    27.7400  -18.6342
            15  O5x O    28.9309  -20.7359
            16  O5a O    27.7400  -20.0353
            17  C1c C    26.4790  -17.9337
            18  C8y C    26.4790  -16.5326
            19  C8x C    27.7400  -15.8321
            20  C8x C    27.7400  -14.4310
            21  C8x C    26.4790  -13.7304
            22  C8x C    25.2881  -14.4310
            23  C8x C    25.2881  -15.8321
            24  N1b N    25.2881  -18.6342
            25  C5a C    24.0972  -17.9337
            26  O5a O    24.0972  -16.5326
            27  N1y N    22.8362  -18.6342
            28  C5x C    21.6452  -17.9337
            29  C5x C    20.3842  -18.6342
            30  N1y N    20.3842  -20.0353
            31  C1x C    21.6452  -20.7359
            32  C1x C    22.8362  -20.0353
            33  C1b C    19.1933  -20.7359
            34  C1a C    18.0024  -20.1054
            35  O5x O    19.1933  -17.9337
            36  O5x O    21.6452  -16.6027
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2
///
ENTRY       D08381                      Drug
NAME        Piperazine hexahydrate;
            Diethylenediamine hexahydrate;
            Vermyl (TN)
FORMULA     C4H10N2. 6H2O
EXACT_MASS  194.1478
MOL_WEIGHT  194.2273
REMARK      ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
COMMENT     Piperazine derivative
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     CAS: 142-63-2
            PubChem: 96025067
            LigandBox: D08381
            NIKKAJI: J139.051A
ATOM        12
            1   C1x C    20.8600  -17.2200
            2   C1x C    20.8600  -18.6200
            3   N1x N    22.1200  -16.5200
            4   N1x N    22.1200  -19.3200
            5   C1x C    23.3100  -17.2200
            6   C1x C    23.3100  -18.6200
            7   O0  O    27.0200  -18.0600
            8   O0  O    27.0200  -18.0600
            9   O0  O    27.0200  -18.0600
            10  O0  O    27.0200  -18.0600
            11  O0  O    27.0200  -18.0600
            12  O0  O    27.0200  -18.0600
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
BRACKET     1    25.3400  -18.8300   25.3400  -16.8700
            1    27.5800  -16.8700   27.5800  -18.8300
            1  6
  ORIGINAL  1    7
  REPEAT    1    8   9  10  11  12
///
ENTRY       D08382                      Drug
NAME        Piperidolate (INN)
FORMULA     C21H25NO2
EXACT_MASS  323.1885
MOL_WEIGHT  323.4287
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      ATC code: A03AA30
            Chemical structure group: DG00034
            Product (DG00034): D01165<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 82-98-4
            PubChem: 96025068
            LigandBox: D08382
            NIKKAJI: J4.624H
ATOM        24
            1   C8x C    23.5036  -19.6405
            2   C8x C    24.6958  -18.9392
            3   C8x C    24.6958  -17.5366
            4   C8x C    23.5036  -16.8352
            5   C8y C    22.2412  -17.5366
            6   C8x C    22.2413  -18.9392
            7   C1c C    21.0489  -16.8352
            8   C8y C    21.0489  -15.4326
            9   C7a C    19.8567  -17.6067
            10  O7a O    18.5943  -16.9054
            11  O6a O    19.8567  -19.0093
            12  C8x C    22.2412  -14.7312
            13  C8x C    22.2412  -13.3286
            14  C8x C    20.9788  -12.6974
            15  C8x C    19.7865  -13.3987
            16  C8x C    19.7865  -14.8014
            17  C1y C    17.4020  -17.6067
            18  C1x C    16.2097  -16.9054
            19  N1y N    15.0173  -17.6768
            20  C1x C    15.0175  -19.0795
            21  C1x C    16.2097  -19.7107
            22  C1x C    17.4020  -19.0093
            23  C1b C    13.7551  -16.9755
            24  C1a C    12.5628  -17.6768
BOND        26
            1     5   6 2
            2     6   1 1
            3     5   7 1
            4     8  12 2
            5    12  13 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16   8 1
            10    7   8 1
            11    1   2 2
            12    7   9 1
            13    2   3 1
            14    9  10 1
            15    3   4 2
            16    9  11 2
            17    4   5 1
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   23  24 1
///
ENTRY       D08383                      Drug
NAME        Piperonyl butoxide (BAN);
            Para Pio (TN);
            Rid Mousse (TN)
FORMULA     C19H30O5
EXACT_MASS  338.2093
MOL_WEIGHT  338.4385
REMARK      Same as: C18880
EFFICACY    Insecticide (veterinary)
COMMENT     veterinary medicine
DBLINKS     CAS: 51-03-6
            PubChem: 96025069
            ChEBI: 32687
            LigandBox: D08383
ATOM        24
            1   C8y C    12.5300  -16.8700
            2   C8y C    12.5300  -18.2700
            3   C8x C    13.7424  -18.9700
            4   C8y C    14.9549  -18.2700
            5   C8y C    14.9549  -16.8700
            6   C8x C    13.7424  -16.1700
            7   O2x O    11.1985  -16.4374
            8   C1x C    10.3756  -17.5700
            9   O2x O    11.1985  -18.7026
            10  C1b C    16.1924  -16.1700
            11  C1b C    17.4049  -16.8700
            12  C1a C    18.6173  -16.1700
            13  C1b C    16.1924  -18.9700
            14  O2a O    17.4049  -18.2700
            15  C1b C    18.6173  -18.9700
            16  C1b C    19.8297  -18.2700
            17  O2a O    21.0422  -18.9700
            18  C1b C    22.2546  -18.2700
            19  C1b C    23.4670  -18.9700
            20  O2a O    24.6795  -18.2700
            21  C1b C    25.8919  -18.9700
            22  C1b C    27.1044  -18.2700
            23  C1b C    28.3168  -18.9700
            24  C1a C    29.5292  -18.2700
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
///
ENTRY       D08384                      Drug
NAME        Pipethanate (INN);
            Piperilate
FORMULA     C21H25NO3
EXACT_MASS  339.1834
MOL_WEIGHT  339.4281
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Chemical structure group: DG01255
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 4546-39-8
            PubChem: 96025070
            LigandBox: D08384
            NIKKAJI: J8.745I
ATOM        25
            1   C1x C    19.3200  -18.6200
            2   N1y N    20.5100  -19.3200
            3   C1b C    21.7700  -18.6200
            4   C1b C    22.9600  -19.3200
            5   O7a O    24.1500  -18.6200
            6   C7a C    25.4100  -19.3200
            7   C1d C    26.6000  -18.6200
            8   C8y C    27.7900  -19.3200
            9   C8x C    28.9800  -18.6200
            10  C1x C    18.1300  -19.3200
            11  C1x C    18.1300  -20.7200
            12  C1x C    19.3200  -21.4200
            13  C1x C    20.5100  -20.7200
            14  C8y C    26.6000  -17.2200
            15  C8x C    27.7900  -16.5200
            16  C8x C    27.7900  -15.1200
            17  C8x C    26.6000  -14.4200
            18  C8x C    25.4100  -15.1200
            19  C8x C    25.4100  -16.5200
            20  C8x C    27.7900  -20.7200
            21  C8x C    28.9800  -21.4200
            22  C8x C    30.2400  -20.7200
            23  C8x C    30.2400  -19.3200
            24  O1a O    27.7900  -17.9200
            25  O6a O    25.4100  -20.7200
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13   2 1
            14    7  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21    8  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23   9 2
            26    7  24 1
            27    6  25 2
///
ENTRY       D08385                      Drug
NAME        Pipotiazine (INN);
            Piportil (TN)
FORMULA     C24H33N3O3S2
EXACT_MASS  475.1963
MOL_WEIGHT  475.6671
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AC04
            Chemical structure group: DG00884
EFFICACY    Antipsychotic, Neuroleptic
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD1 [HSA:1812] [KO:K04144]
            HTR2A [HSA:3356] [KO:K04157]
            HTR1A [HSA:3350] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 39860-99-6
            PubChem: 96025071
            LigandBox: D08385
            NIKKAJI: J16.029F
ATOM        32
            1   C8x C    14.2800  -22.4700
            2   C8x C    15.4700  -21.7700
            3   C8y C    15.4700  -20.3700
            4   C8x C    14.2800  -19.6700
            5   C8y C    13.0900  -21.7700
            6   C8y C    13.0900  -20.3700
            7   N1y N    11.9000  -19.6700
            8   S2x S    11.9000  -22.4700
            9   C8y C    10.7100  -21.7700
            10  C8y C    10.7100  -20.3700
            11  C8x C     9.4500  -19.6700
            12  C8x C     8.2600  -20.3700
            13  C8x C     8.2600  -21.7700
            14  C8x C     9.4500  -22.4700
            15  C1b C    11.9000  -18.2700
            16  C1b C    13.0900  -17.5700
            17  C1b C    13.0900  -16.2400
            18  N1y N    14.2800  -15.5400
            19  C1x C    15.4700  -16.1700
            20  C1x C    16.6600  -15.5400
            21  C1y C    16.6600  -14.1400
            22  C1x C    15.4700  -13.4400
            23  C1x C    14.2800  -14.1400
            24  C1b C    17.8500  -13.4400
            25  C1b C    19.1100  -14.1400
            26  O1a O    20.3000  -13.4400
            27  S4a S    16.7300  -19.6700
            28  N1c N    17.9200  -20.3700
            29  C1a C    19.1100  -19.6700
            30  C1a C    17.9200  -21.7700
            31  O3c O    17.7100  -18.6900
            32  O3c O    15.6800  -18.6900
BOND        35
            1    23  18 1
            2     1   2 2
            3    21  24 1
            4     2   3 1
            5    24  25 1
            6     9  10 2
            7    25  26 1
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    3  27 1
            14    5   6 2
            15   27  28 1
            16    7  15 1
            17   28  29 1
            18    6   7 1
            19   28  30 1
            20   15  16 1
            21   27  31 2
            22    7  10 1
            23   27  32 2
            24   16  17 1
            25    9   8 1
            26   17  18 1
            27    8   5 1
            28    3   4 2
            29    4   6 1
            30    5   1 1
            31   18  19 1
            32   19  20 1
            33   20  21 1
            34   21  22 1
            35   22  23 1
///
ENTRY       D08386                      Drug
NAME        Pirarubicin hydrochloride;
            Pinorubin (TN);
            Therarubicin (TN)
FORMULA     C32H37NO12. HCl
EXACT_MASS  663.2083
MOL_WEIGHT  664.0966
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Therapeutic category: 4235
            ATC code: L01DB08
            Chemical structure group: DG00702
            Product (DG00702): D08386<JP>
EFFICACY    Antibiotic, Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 95343-20-7
            PubChem: 96025072
            LigandBox: D08386
            NIKKAJI: J524.929E
ATOM        46
            1   C1y C    30.1700  -20.7200
            2   O2x O    31.4300  -21.4200
            3   C1x C    32.6200  -20.7200
            4   C1x C    32.6900  -19.3200
            5   C1x C    31.3600  -18.6200
            6   C1x C    30.1700  -19.3200
            7   C8x C    15.6800  -15.1200
            8   C8x C    15.6800  -16.5200
            9   C8y C    16.8700  -17.2200
            10  C8y C    18.1300  -16.5200
            11  C8y C    18.1300  -15.1200
            12  C8x C    16.8700  -14.4200
            13  C5x C    19.3200  -17.2200
            14  C8y C    20.5100  -16.5200
            15  C8y C    20.5100  -15.1200
            16  C5x C    19.3200  -14.4200
            17  C8y C    21.7700  -17.2200
            18  C8y C    22.9600  -16.5200
            19  C8y C    22.9600  -15.1200
            20  C8y C    21.7700  -14.4200
            21  C1y C    24.1500  -17.2200
            22  C1x C    25.4100  -16.5200
            23  C1z C    25.4100  -15.1200
            24  C1x C    24.1500  -14.4200
            25  O2a O    16.8700  -18.6200
            26  C1a C    15.6800  -19.3200
            27  O5x O    19.3200  -18.6200
            28  O5x O    19.3200  -13.0200
            29  O1a O    21.7700  -13.0200
            30  O1a O    21.7700  -18.6200
            31  O2a O    24.1500  -18.6200
            32  C1y C    25.3400  -19.3200
            33  C5a C    26.6000  -14.4200
            34  C1b C    27.7900  -15.1200
            35  O1a O    28.9800  -14.4200
            36  O5a O    26.6000  -13.0200
            37  O1a O    26.6000  -15.8200
            38  C1x C    25.3400  -20.7200
            39  C1y C    26.6000  -21.4200
            40  C1y C    27.7900  -20.7200
            41  C1y C    27.7900  -19.3200
            42  O2x O    26.6000  -18.6200
            43  N1a N    26.6000  -22.8200
            44  C1a C    28.9800  -18.6200
            45  O2a O    28.9800  -21.4200
            46  X   Cl   33.3200  -16.8000
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28    9  25 1
            29   25  26 1
            30   13  27 2
            31   16  28 2
            32   20  29 1
            33   17  30 1
            34   32  31 1 #Down
            35   21  31 1 #Down
            36   23  33 1 #Up
            37   33  34 1
            38   34  35 1
            39   33  36 2
            40   23  37 1 #Down
            41   32  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   32  42 1
            47   39  43 1 #Up
            48   41  44 1 #Up
            49   40  45 1 #Up
            50    1  45 1 #Up
///
ENTRY       D08387                      Drug
NAME        Pirbuterol (INN)
FORMULA     C12H20N2O3
EXACT_MASS  240.1474
MOL_WEIGHT  240.2988
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Same as: C07807
            ATC code: R03AC08 R03CC07
            Chemical structure group: DG01048
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 38677-81-5
            PubChem: 96025073
            ChEBI: 8245
            LigandBox: D08387
            NIKKAJI: J16.427E
ATOM        17
            1   C8y C    18.1300  -16.1700
            2   N5x N    16.8700  -16.8700
            3   C1c C    19.3200  -16.8700
            4   C8x C    18.1300  -14.7700
            5   C8y C    15.6800  -16.1700
            6   C1b C    20.5100  -16.1700
            7   O1a O    19.3200  -18.2700
            8   C8x C    16.8700  -14.0700
            9   C8y C    15.6800  -14.7700
            10  C1b C    14.4900  -16.8700
            11  N1b N    21.7000  -16.8700
            12  O1a O    14.4900  -14.0700
            13  O1a O    13.1600  -16.1700
            14  C1d C    22.9600  -16.1700
            15  C1a C    24.1500  -15.4700
            16  C1a C    23.6600  -17.3600
            17  C1a C    22.2600  -14.9800
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8   9 2
            15   14  15 1
            16   14  16 1
            17   14  17 1
///
ENTRY       D08388                      Drug
NAME        Pirenoxine sodium salt;
            Clarvisan (TN)
FORMULA     C16H7N2O5. Na
EXACT_MASS  330.0253
MOL_WEIGHT  330.2269
EFFICACY    Anticataract
DBLINKS     CAS: 51410-30-1
            PubChem: 96025074
            LigandBox: D08388
ATOM        24
            1   C8x C    12.4302  -17.1897
            2   C8x C    12.4302  -18.5875
            3   C8x C    13.6881  -19.2864
            4   C8x C    13.6881  -16.4908
            5   C8y C    14.8762  -17.1897
            6   C8y C    14.8762  -18.5875
            7   O2x O    16.0643  -19.2864
            8   N5x N    16.0643  -16.4908
            9   C8y C    17.3223  -17.1897
            10  C8y C    17.3223  -18.5875
            11  C8x C    18.5104  -19.2864
            12  C8y C    19.6985  -18.5875
            13  C8y C    18.5104  -16.4908
            14  C8y C    19.6985  -17.1897
            15  N5x N    20.9564  -16.5607
            16  C8y C    20.9565  -15.1629
            17  C8x C    19.7684  -14.4641
            18  C8y C    18.5104  -15.0931
            19  C6a C    22.1446  -14.4641
            20  O6a O    23.4026  -15.1629 #-
            21  O6a O    22.1445  -13.0663
            22  O1a O    17.3223  -14.3942
            23  O5x O    20.8866  -19.2864
            24  Z   Na   24.8703  -17.6789 #+
BOND        26
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  14 1
            5    13   9 1
            6     2   3 1
            7     3   6 2
            8     5   6 1
            9     6   7 1
            10    7  10 1
            11    9   8 2
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  13 1
            18    8   5 1
            19   16  19 1
            20    5   4 2
            21   19  20 1
            22    4   1 1
            23   19  21 2
            24   18  22 1
            25    1   2 2
            26   12  23 2
///
ENTRY       D08389                      Drug
NAME        Pirenzepine (INN)
FORMULA     C19H21N5O2
EXACT_MASS  351.1695
MOL_WEIGHT  351.4023
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Gastrointestinal agent
             DG01975  Agents for peptic ulcer
REMARK      Same as: C07508
            ATC code: A02BX03
            Chemical structure group: DG00026
            Product (DG00026): D05276<JP>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
COMMENT     Tricyclic compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 28797-61-7
            PubChem: 96025075
            ChEBI: 8247
            LigandBox: D08389
            NIKKAJI: J20.030A
ATOM        26
            1   C5x C    23.3800  -22.6800
            2   C8y C    22.5400  -21.6300
            3   C8y C    22.8900  -20.2300
            4   N1y N    24.1500  -19.6700
            5   N1x N    24.7800  -22.7500
            6   C8y C    25.4100  -20.3000
            7   C8y C    25.6900  -21.6300
            8   C8x C    21.9100  -19.2500
            9   C8x C    20.5100  -19.6700
            10  C8x C    20.2300  -21.0000
            11  C8x C    21.2100  -21.9800
            12  C8x C    27.0200  -22.1200
            13  C8x C    28.0700  -21.1400
            14  C8x C    27.7900  -19.8100
            15  N5x N    26.4600  -19.3200
            16  O5x O    22.7500  -23.9400
            17  C5a C    24.1500  -18.2700
            18  C1b C    25.4100  -17.5700
            19  O5a O    22.9600  -17.5700
            20  N1y N    25.4100  -16.1700
            21  C1x C    26.6000  -15.5400
            22  C1x C    26.6000  -14.1400
            23  N1y N    25.4100  -13.4400
            24  C1x C    24.2200  -14.0700
            25  C1x C    24.2200  -15.4700
            26  C1a C    25.4100  -11.9700
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 2
            19    4  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
///
ENTRY       D08390                      Drug
NAME        Pirisudanol dimaleate;
            Mentis (TN)
FORMULA     C16H24N2O6. (C4H4O4)2
EXACT_MASS  572.1854
MOL_WEIGHT  572.5159
REMARK      ATC code: N06BX08
            Chemical structure group: DG00979
EFFICACY    Nootropic
DBLINKS     CAS: 53659-00-0
            PubChem: 96025076
            LigandBox: D08390
            NIKKAJI: J299.784C
ATOM        40
            1   C8y C    16.8700  -13.9300
            2   C8y C    16.8700  -15.3300
            3   C8y C    18.0600  -16.0300
            4   C8y C    19.2500  -15.3300
            5   C8x C    19.2500  -13.9300
            6   N5x N    18.0600  -13.2300
            7   C1b C    20.5100  -16.0300
            8   O7a O    21.7000  -15.3300
            9   C7a C    22.9600  -16.0300
            10  C1b C    24.1500  -15.3300
            11  C1b C    25.3400  -16.0300
            12  C7a C    26.6000  -15.3300
            13  O7a O    27.7900  -16.0300
            14  C1b C    28.9800  -15.3300
            15  C1b C    30.2400  -16.0300
            16  N1c N    31.4300  -15.3300
            17  C1a C    15.6800  -13.2300
            18  O1a O    15.6800  -16.0300
            19  C1b C    18.0600  -17.4300
            20  O1a O    16.8700  -18.1300
            21  O6a O    22.9600  -17.4300
            22  O6a O    26.6000  -13.9300
            23  C1a C    32.6200  -16.0300
            24  C1a C    31.4300  -13.9300
            25  C2b C    26.5300  -19.3900
            26  C2b C    28.2800  -19.3900
            27  C6a C    28.9800  -20.5800
            28  C6a C    25.8300  -20.5800
            29  O6a O    24.4300  -20.5800
            30  O6a O    30.3100  -20.5800
            31  O6a O    28.2800  -21.7700
            32  O6a O    26.5300  -21.7700
            33  C2b C    26.5300  -19.3900
            34  C2b C    28.2800  -19.3900
            35  C6a C    28.9800  -20.5800
            36  O6a O    30.3100  -20.5800
            37  O6a O    28.2800  -21.7700
            38  C6a C    25.8300  -20.5800
            39  O6a O    24.4300  -20.5800
            40  O6a O    26.5300  -21.7700
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    1  17 1
            18    2  18 1
            19    3  19 1
            20   19  20 1
            21    9  21 2
            22   12  22 2
            23   16  23 1
            24   16  24 1
            25   25  26 2
            26   26  27 1
            27   25  28 1
            28   28  29 1
            29   27  30 2
            30   27  31 1
            31   28  32 2
            32   33  34 2
            33   34  35 1
            34   33  38 1
            35   38  39 1
            36   35  36 2
            37   35  37 1
            38   38  40 2
BRACKET     1    23.0300  -22.6100   23.0300  -18.5500
            1    30.9400  -18.5500   30.9400  -22.6100
            1  2
  ORIGINAL  1   25  26  27  30  31  28  29  32
  REPEAT    1   33  34  35  36  37  38  39  40
///
ENTRY       D08391                      Drug
NAME        Pirlimycin (INN);
            Pirsue [veterinary] (TN)
FORMULA     C17H31ClN2O5S
EXACT_MASS  410.1642
MOL_WEIGHT  410.9564
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      Chemical structure group: DG01577
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Lincosamide
TARGET      50S ribosomal subunit
DBLINKS     CAS: 79548-73-5
            PubChem: 96025077
            LigandBox: D08391
            NIKKAJI: J32.482E
ATOM        26
            1   C1y C    27.1600  -17.5700
            2   C1y C    27.1600  -18.9700
            3   C1y C    28.4900  -19.6700
            4   C1y C    29.6800  -18.9700
            5   C1y C    29.6800  -17.5700
            6   O2x O    28.4900  -16.8700
            7   S2a S    30.8700  -16.8700
            8   C1a C    30.8700  -15.4700
            9   O1a O    30.8700  -19.6700
            10  O1a O    28.4900  -21.0700
            11  O1a O    25.9700  -19.6700
            12  C1c C    25.9700  -16.8700
            13  N1b N    24.7800  -17.5700
            14  C1c C    25.9700  -15.4700
            15  C1a C    27.1600  -14.7700
            16  C5a C    23.5900  -16.8700
            17  C1y C    22.3300  -17.5700
            18  O5a O    23.5900  -15.4700
            19  X   Cl   24.7800  -14.7700
            20  C1x C    21.1400  -16.8700
            21  C1y C    19.9500  -17.5700
            22  C1x C    19.9500  -18.9700
            23  C1x C    21.1400  -19.6700
            24  N1x N    22.3300  -18.9700
            25  C1b C    18.6900  -16.8700
            26  C1a C    17.5000  -17.5700
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   13  16 1
            17   17  16 1
            18   16  18 2
            19   14  19 1 #Up
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   17  24 1
            26   21  25 1 #Up
            27   25  26 1
///
ENTRY       D08392                      Drug
NAME        Pirlindole (INN);
            Pyrazidol (TN)
FORMULA     C15H18N2
EXACT_MASS  226.147
MOL_WEIGHT  226.3168
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
REMARK      Chemical structure group: DG01277
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 60762-57-4
            PubChem: 96025078
            LigandBox: D08392
            NIKKAJI: J18.441A
ATOM        17
            1   C8y C    24.8500  -20.3700
            2   C8x C    24.8500  -21.7700
            3   C8x C    26.0400  -22.4700
            4   C8y C    27.2300  -21.7700
            5   C8y C    27.2300  -20.3700
            6   C8x C    26.0400  -19.6700
            7   N4y N    28.5600  -22.1900
            8   C8y C    29.4000  -21.0700
            9   C8y C    28.5600  -19.9500
            10  C1y C    30.8000  -21.0700
            11  C1a C    23.6600  -19.6700
            12  C1x C    29.3300  -18.6200
            13  C1x C    31.5000  -19.8100
            14  C1x C    30.7300  -18.6200
            15  C1x C    29.3300  -23.4500
            16  C1x C    30.7300  -23.4500
            17  N1x N    31.4300  -22.2600
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   12   9 1
            14   10  13 1
            15   13  14 1
            16   12  14 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  10 1
///
ENTRY       D08393                      Drug
NAME        Pirlindole hydrochloride;
            Implementor (TN)
FORMULA     C15H18N2. HCl
EXACT_MASS  262.1237
MOL_WEIGHT  262.7778
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01558  Monoamine oxidase A inhibitor
REMARK      Chemical structure group: DG01277
EFFICACY    Antidepressant, Monoamine oxidase A (MAO-A) inhibitor
TARGET      MAOA [HSA:4128] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 16154-78-2
            PubChem: 96025079
            LigandBox: D08393
ATOM        18
            1   C8y C    19.3523  -22.0898
            2   C8x C    19.3523  -23.4874
            3   C8x C    20.5402  -24.1861
            4   C8y C    21.7281  -23.4874
            5   C8y C    21.7281  -22.0898
            6   C8x C    20.5402  -21.3911
            7   N4y N    23.0558  -23.9066
            8   C8y C    23.8943  -22.7886
            9   C8y C    23.0558  -21.6706
            10  C1x C    23.8248  -25.3044
            11  C1x C    25.2924  -25.3042
            12  N1x N    25.8509  -24.0461
            13  C1y C    25.2919  -22.7884
            14  C1x C    26.0605  -21.6703
            15  C1x C    25.5015  -20.3425
            16  C1x C    23.8940  -20.3428
            17  C1a C    18.1644  -21.3911
            18  X   Cl   29.0652  -22.9982
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16   9 1
            20    1  17 1
///
ENTRY       D08394                      Drug
NAME        Pirmenol (INN)
FORMULA     C22H30N2O
EXACT_MASS  338.2358
MOL_WEIGHT  338.4864
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      Chemical structure group: DG01381
            Product (DG01381): D01785<JP>
EFFICACY    Antiarrhythmic
COMMENT     Class I antiarrhythmic agent (Ia)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 68252-19-7
            PubChem: 96025080
            ChEBI: 135436
            LigandBox: D08394
            NIKKAJI: J252.795B
ATOM        25
            1   C8x C    19.9500  -20.3700
            2   C8x C    19.9500  -21.7700
            3   C8x C    21.1400  -22.4700
            4   C8x C    22.3300  -21.7700
            5   C8y C    22.3300  -20.3700
            6   C8x C    21.1400  -19.6700
            7   C1d C    23.5900  -19.6700
            8   C8y C    24.7800  -20.3700
            9   C8x C    24.7800  -21.7700
            10  C8x C    25.9700  -22.4700
            11  C8x C    27.2300  -21.7700
            12  C8x C    27.2300  -20.3700
            13  N5x N    25.9700  -19.6700
            14  C1b C    23.5900  -18.2700
            15  C1b C    24.7800  -17.5700
            16  C1b C    24.7800  -16.1700
            17  N1y N    25.9700  -15.4700
            18  C1y C    27.2300  -16.1700
            19  C1x C    28.4200  -15.4700
            20  C1x C    28.4200  -14.0700
            21  C1x C    27.2300  -13.3700
            22  C1y C    25.9700  -14.0700
            23  C1a C    24.7800  -13.3700
            24  C1a C    27.2300  -17.5700
            25  O1a O    22.4000  -18.9700
BOND        27
            1    11  12 1
            2    12  13 2
            3    13   8 1
            4     6   1 1
            5     7  14 1
            6    14  15 1
            7     5   7 1
            8    15  16 1
            9    16  17 1
            10    7   8 1
            11    1   2 2
            12    2   3 1
            13    3   4 2
            14    4   5 1
            15    5   6 2
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22    8   9 2
            23   22  23 1 #Down
            24    9  10 1
            25   18  24 1 #Down
            26   10  11 2
            27    7  25 1
///
ENTRY       D08395                      Drug
NAME        Piroheptine (INN)
FORMULA     C22H25N
EXACT_MASS  303.1987
MOL_WEIGHT  303.4406
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Chemical structure group: DG01272
            Product (DG01272): D01231<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 16378-21-5
            PubChem: 96025081
            ChEBI: 135287
            LigandBox: D08395
ATOM        23
            1   C1x C    23.4500  -21.8400
            2   C8y C    22.6100  -20.7200
            3   C8y C    22.8900  -19.3900
            4   C2y C    24.1500  -18.8300
            5   C1x C    24.8500  -21.8400
            6   C8y C    25.4100  -19.3900
            7   C8y C    25.6900  -20.7900
            8   C8x C    21.9100  -18.4100
            9   C8x C    20.5800  -18.7600
            10  C8x C    20.2300  -20.1600
            11  C8x C    21.2100  -21.1400
            12  C8x C    27.0200  -21.2100
            13  C8x C    28.0700  -20.3000
            14  C8x C    27.7900  -18.9000
            15  C8x C    26.4600  -18.4800
            16  C2y C    24.1500  -17.4300
            17  C1y C    25.2700  -16.5200
            18  N1y N    24.7800  -15.1900
            19  C1x C    23.3100  -15.2600
            20  C1x C    22.9600  -16.6600
            21  C1a C    26.6000  -16.9400
            22  C1b C    25.4100  -14.0000
            23  C1a C    26.8100  -14.0000
BOND        26
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   17  21 1
            25   18  22 1
            26   22  23 1
///
ENTRY       D08396                      Drug
NAME        Pivampicillin (INN);
            Pondocillin (TN)
FORMULA     C22H29N3O6S
EXACT_MASS  463.1777
MOL_WEIGHT  463.5472
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C11750
            ATC code: J01CA02
            Chemical structure group: DG00518
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ampicillin [DR:D00204]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 33817-20-8
            PubChem: 96025082
            ChEBI: 8255
            LigandBox: D08396
            NIKKAJI: J17.773C
ATOM        32
            1   C1y C    22.6800  -16.6600
            2   C5x C    22.6800  -18.0600
            3   N1y N    24.0800  -18.0600
            4   C1y C    24.0800  -16.6600
            5   C1y C    25.4100  -18.4800
            6   C1z C    26.2500  -17.3600
            7   S2x S    25.4100  -16.2400
            8   C1a C    27.2300  -18.3400
            9   C1a C    27.2300  -16.3800
            10  C7a C    25.9000  -19.8100
            11  O7a O    27.3000  -19.8100
            12  O6a O    25.0600  -21.0000
            13  N1b N    21.4900  -15.9600
            14  C5a C    20.3000  -16.6600
            15  O5x O    21.4900  -18.7600
            16  O5a O    20.3000  -18.0600
            17  C1c C    19.0400  -15.9600
            18  C8y C    17.8500  -16.6600
            19  N1a N    19.0400  -14.5600
            20  C8x C    16.6600  -15.9600
            21  C8x C    15.4000  -16.6600
            22  C8x C    15.4000  -18.0600
            23  C8x C    16.6600  -18.7600
            24  C8x C    17.8500  -18.0600
            25  C1b C    28.0000  -21.0700
            26  O7a O    29.4000  -21.0700
            27  C7a C    30.1000  -19.8800
            28  O6a O    29.4000  -18.6900
            29  C1d C    31.5000  -19.8800
            30  C1a C    32.9000  -19.8800
            31  C1a C    31.5000  -18.4800
            32  C1a C    31.5000  -21.2800
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
///
ENTRY       D08397                      Drug
NAME        Pizotifen malate;
            Mosegor (TN);
            Sandomigran (TN)
FORMULA     C19H21NS. C4H6O5
EXACT_MASS  429.161
MOL_WEIGHT  429.5292
REMARK      ATC code: N02CX01
            Chemical structure group: DG00842
EFFICACY    Antimigraine, Serotonin receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153]
DBLINKS     CAS: 5189-11-7
            PubChem: 96025083
            ChEBI: 50213
            LigandBox: D08397
            NIKKAJI: J300.561E
ATOM        30
            1   C1x C    19.3900  -22.2600
            2   C8y C    18.5500  -21.1400
            3   C8y C    18.9000  -19.7400
            4   C2y C    20.1600  -19.1800
            5   C1x C    20.8600  -22.2600
            6   C8y C    21.4200  -19.8100
            7   C8y C    21.7000  -21.2100
            8   C8x C    17.9200  -18.8300
            9   C8x C    16.5200  -19.1800
            10  C8x C    16.2400  -20.5800
            11  C8x C    17.2200  -21.5600
            12  S2x S    23.1000  -21.2100
            13  C8x C    23.7300  -20.0900
            14  C8x C    22.6800  -19.1100
            15  C2y C    20.1600  -17.7800
            16  C1x C    21.3500  -17.0800
            17  C1x C    21.3500  -15.6800
            18  N1y N    20.1600  -14.9800
            19  C1x C    18.9700  -15.6800
            20  C1x C    18.9700  -17.0800
            21  C1a C    20.1600  -13.5800
            22  O6a O    27.2300  -18.3400
            23  C6a C    28.4424  -19.0400
            24  C1c C    29.6549  -18.3400
            25  C1b C    30.8673  -19.0400
            26  C6a C    32.0797  -18.3400
            27  O6a O    33.2922  -19.0400
            28  O6a O    28.4424  -20.4398
            29  O1a O    29.6549  -16.9402
            30  O6a O    32.0797  -16.9401
BOND        32
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14   12  13 1
            15   13  14 2
            16    6  14 1
            17    4  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24   18  21 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  28 2
            31   24  29 1
            32   26  30 2
///
ENTRY       D08398                      Drug
NAME        Policosanol;
            Ateromixol (TN);
            PPG (TN)
REMARK      ATC code: C10AX08
EFFICACY    Anticoagulant, Antihyperlipidemic, Platelet aggregation inhibitor
DBLINKS     CAS: 142583-61-7
            PubChem: 96025084
///
ENTRY       D08399                      Drug
NAME        Polihexanide (INN);
            Polyhexanide;
            Lavasept (TN)
FORMULA     (C8H17N5. HCl)n
REMARK      ATC code: D08AC05
EFFICACY    Antiseptic
COMMENT     Biguanide
DBLINKS     CAS: 32289-58-0
            PubChem: 96025085
            ChEBI: 149534
ATOM        16
            1   N1a N    17.6400  -19.3900
            2   C2c C    18.8524  -18.6900
            3   N1b N    20.0649  -19.3900
            4   C2c C    21.2773  -18.6900
            5   N1b N    22.4897  -19.3900
            6   C1b C    23.7022  -18.6900
            7   C1b C    24.9146  -19.3900
            8   C1b C    26.1270  -18.6900
            9   C1b C    27.3395  -19.3900
            10  C1b C    28.5519  -18.6900
            11  C1a C    29.7644  -19.3900
            12  N2a N    18.8524  -17.2902
            13  N2a N    21.2773  -17.2900
            14  Z   *    15.3300  -19.3900
            15  Z   *    31.8644  -19.3900
            16  X   Cl   25.8300  -17.0100
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    2  12 2
            12    4  13 2
            13    1  14 1
            14   11  15 1
BRACKET     1    16.4500  -21.4200   16.4500  -15.6800
            1    30.7300  -15.6800   30.7300  -21.4200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  16
  REPEAT    1 
///
ENTRY       D08400                      Drug
NAME        Polygeline (BAN);
            Heamaccel (TN)
EFFICACY    Plasma volume expander
COMMENT     Polymer of urea and polypeptides derivedfrom denatured gelatin.
DBLINKS     CAS: 66455-30-9
            PubChem: 96025086
///
ENTRY       D08401                      Drug
NAME        Polymyxin B (INN);
            Polysporin (TN)
FORMULA     C55H95N16O13R
SOURCE      Paenibacillus polymyxa [TAX:1406]
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
REMARK      Same as: C11612
            ATC code: A07AA05 J01XB02 S01AA18 S02AA11 S03AA03
            Chemical structure group: DG00083
            Product (DG00083): D01066<JP/US>
            Product (mixture): D11086<US>
EFFICACY    Antibacterial, Cell membrane function inhibitor
COMMENT     R: See Polymyxin B [CPD:C11612]
TARGET      Lipopolysaccharide
INTERACTION  
DBLINKS     CAS: 1404-26-8
            PubChem: 96025087
            ChEBI: 59063
            NIKKAJI: J301.776A
ATOM        85
            1   N1b N    31.7100  -21.6300
            2   C1c C    30.5900  -15.5400
            3   C5a C    31.7800  -14.8400
            4   O5a O    31.7100  -13.5100
            5   N1b N    29.4000  -14.8400
            6   C1c C    37.5200  -21.0700
            7   N1b N    35.2100  -21.0700
            8   C1c C    34.0200  -21.7000
            9   C5a C    32.8300  -21.0700
            10  O5a O    32.8300  -19.9500
            11  C5a C    36.3300  -21.7000
            12  O5a O    36.3300  -23.1000
            13  N1b N    37.5200  -19.7400
            14  C5a C    38.6400  -19.0400
            15  O5a O    39.8300  -19.6700
            16  C1c C    38.6400  -15.7500
            17  N1b N    32.9000  -15.4700
            18  C1c C    34.0900  -14.8400
            19  C5a C    35.2100  -15.4700
            20  O5a O    35.2100  -16.8000
            21  N1b N    36.4000  -14.8400
            22  C1b C    39.7600  -15.0500
            23  C1c C    40.9500  -15.6100
            24  C1a C    42.0700  -14.8400
            25  C1a C    40.9500  -16.9400
            26  C1b C    34.0900  -13.4400
            27  C8y C    35.2100  -12.8100
            28  C8x C    36.4000  -13.4400
            29  C8x C    37.5900  -12.8100
            30  C8x C    37.5900  -11.4800
            31  C8x C    36.4000  -10.7800
            32  C8x C    35.2100  -11.4800
            33  C1b C    38.7100  -21.7000
            34  C1b C    38.7100  -23.1000
            35  N1a N    39.8300  -23.7300
            36  C1b C    34.0200  -23.1000
            37  C1b C    32.8300  -23.7300
            38  N1a N    32.8300  -25.0600
            39  C1b C    30.5900  -16.8700
            40  C1b C    31.7800  -17.5000
            41  N1a N    32.9700  -16.9400
            42  C1c C    30.5900  -20.9300
            43  C1c C    30.5200  -19.5300
            44  C5a C    29.4000  -21.5600
            45  N1b N    28.2100  -20.8600
            46  O5a O    29.4000  -22.8900
            47  C1b C    28.2800  -19.5300
            48  C1a C    31.7100  -18.9000
            49  O1a O    29.4000  -18.8300
            50  C1b C    27.1600  -18.7600
            51  C5a C    27.8600  -14.8400
            52  O5a O    27.3000  -13.6500
            53  C1c C    27.2300  -16.0300
            54  N1b N    25.9700  -15.3300
            55  C5a C    24.8500  -16.0300
            56  C1c C    23.6600  -15.3300
            57  O5a O    24.8500  -17.3600
            58  N1b N    22.5400  -16.0300
            59  C5a C    21.3500  -15.3300
            60  C1b C    23.6600  -14.0000
            61  C1b C    24.8500  -13.3700
            62  N1a N    24.8500  -11.9700
            63  O5a O    21.3500  -14.0000
            64  C1c C    20.1600  -16.0300
            65  N1b N    19.0400  -15.3300
            66  C1c C    20.1600  -17.7100
            67  O1a O    21.3500  -18.4100
            68  C1a C    19.0400  -18.4100
            69  C5a C    17.8500  -16.0300
            70  C1c C    16.6600  -15.3300
            71  O5a O    17.8500  -17.3600
            72  N1b N    15.5400  -16.0300
            73  C5a C    14.3500  -15.3300
            74  C1b C    13.2300  -16.0300
            75  C1b C    16.6600  -14.0000
            76  C1b C    17.8500  -13.3000
            77  N1a N    17.8500  -11.9700
            78  O5a O    14.3500  -14.0000
            79  C1b C    12.0400  -15.3300
            80  C1b C    10.8500  -16.0300
            81  C1b C     9.7300  -15.3300
            82  C1c C     8.5400  -16.0300
            83  C1b C     7.3500  -15.3300
            84  C1a C     8.5400  -17.3600
            85  R   R     6.2300  -16.0300
BOND        86
            1     2   5 1
            2    42  43 1 #Down
            3    22  23 1
            4    42  44 1
            5     6  13 1
            6    44  45 1
            7    23  24 1
            8    44  46 2
            9     3   4 2
            10   45  47 1
            11   23  25 1
            12   43  48 1
            13   43  49 1 #Down
            14   13  14 1
            15   18  26 1 #Down
            16   47  50 1
            17   53  50 1 #Down
            18    7   8 1
            19    5  51 1
            20   26  27 1
            21   51  52 2
            22   14  15 2
            23   51  53 1
            24    8   9 1
            25   53  54 1
            26    9  10 2
            27   54  55 1
            28    3   2 1
            29   55  56 1
            30    7  11 1
            31   55  57 2
            32   27  28 2
            33   56  58 1
            34   28  29 1
            35   58  59 1
            36   29  30 2
            37   56  60 1 #Up
            38   30  31 1
            39   60  61 1
            40   31  32 2
            41   61  62 1
            42   32  27 1
            43   59  63 2
            44   59  64 1
            45    6  33 1 #Up
            46   64  65 1
            47   11  12 2
            48   64  66 1 #Down
            49   33  34 1
            50   66  67 1 #Down
            51   18  19 1
            52   66  68 1
            53   34  35 1
            54   65  69 1
            55   19  20 2
            56   69  70 1
            57    8  36 1 #Up
            58   69  71 2
            59   19  21 1
            60   70  72 1
            61   36  37 1
            62   72  73 1
            63   17  18 1
            64   73  74 1
            65   37  38 1
            66   70  75 1 #Up
            67   17   3 1
            68   75  76 1
            69    1   9 1
            70   76  77 1
            71   21  16 1
            72   73  78 2
            73    2  39 1 #Down
            74   74  79 1
            75   14  16 1
            76   79  80 1
            77   39  40 1
            78   80  81 1
            79   11   6 1
            80   81  82 1
            81   40  41 1
            82   82  83 1
            83   16  22 1 #Up
            84   82  84 1
            85    1  42 1
            86   83  85 1
///
ENTRY       D08402                      Drug
NAME        Poractant alfa (BAN);
            Curosurf (TN)
SOURCE      Sus scrofa [TAX:9823]
REMARK      Product: D08402<US>
EFFICACY    Pulmonary surfactant
COMMENT     An extract of porcine lung
            Drug acting on the respiratory system
DBLINKS     CAS: 129069-19-8
            PubChem: 96025088
///
ENTRY       D08403                      Drug
NAME        Potassium;
            Nabumeton A (TN)
FORMULA     K
EXACT_MASS  38.9637
MOL_WEIGHT  39.0983
REMARK      Same as: C00238
EFFICACY    Supplement (potassium)
DBLINKS     CAS: 7440-09-7
            PubChem: 96025089
            ChEBI: 29103
            PDB-CCD: K
            NIKKAJI: J3.099F
ATOM        1
            1   Z   K    24.1500  -17.9200 #+
BOND        0
///
ENTRY       D08404                      Drug
NAME        Prajmalium bitartrate (INN);
            Neo gilurythmal (TN)
FORMULA     C23H33N2O2. C4H5O6
EXACT_MASS  518.2628
MOL_WEIGHT  518.5992
EFFICACY    Antiarrhythmic
COMMENT     Ajmaline [DR:D00199] derivative
DBLINKS     CAS: 2589-47-1
            PubChem: 96025090
            LigandBox: D08404
            NIKKAJI: J342.826E
ATOM        37
            1   O6a O    30.4500  -17.3600 #-
            2   C6a C    31.6624  -18.0600
            3   C1c C    32.8749  -17.3600
            4   C1c C    34.0873  -18.0600
            5   C6a C    35.2997  -17.3600
            6   O6a O    36.5122  -18.0600
            7   O1a O    34.0873  -19.4600
            8   O1a O    32.8749  -15.9602
            9   O6a O    35.2997  -15.9601
            10  O6a O    31.6624  -19.4598
            11  C8x C    15.5400  -18.2000
            12  C8x C    15.5400  -19.6000
            13  C8x C    16.7300  -20.3000
            14  C8y C    17.9900  -19.6000
            15  C8y C    17.9900  -18.2000
            16  C8x C    16.7300  -17.5000
            17  N1y N    19.3200  -20.0200
            18  C1y C    20.0900  -18.9000
            19  C1z C    19.3200  -17.7800
            20  C1y C    21.4900  -18.7600
            21  N2y N    22.0500  -17.5700 #+
            22  C1y C    21.2800  -16.3100
            23  C1x C    19.8800  -16.5200
            24  C1x C    22.8200  -19.3200
            25  C1y C    23.3800  -18.0600
            26  C1y C    24.7100  -17.8500
            27  C1y C    23.4500  -17.2200
            28  C1b C    26.1100  -17.8500
            29  C1y C    22.1900  -14.4900
            30  O1a O    24.6400  -16.5200
            31  C1y C    19.3200  -14.4900
            32  C1a C    19.3200  -21.4200
            33  O1a O    18.3400  -13.5100
            34  C1a C    26.8100  -19.0400
            35  C1b C    23.7541  -15.3792
            36  C1b C    25.1198  -15.5686
            37  C1a C    25.9975  -14.4412
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1 #Down
            7     3   8 1 #Down
            8     5   9 2
            9     2  10 2
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   15  19 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  23 1
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   21  27 1
            30   26  28 1 #Up
            31   22  29 1 #Up
            32   25  29 1 #Up
            33   27  30 1 #Down
            34   19  31 1 #Up
            35   31  29 1
            36   17  32 1
            37   31  33 1 #Down
            38   28  34 1
            39   21  35 1
            40   35  36 1
            41   36  37 1
///
ENTRY       D08405                      Drug
NAME        Pramiracetam (INN)
FORMULA     C14H27N3O2
EXACT_MASS  269.2103
MOL_WEIGHT  269.3831
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
REMARK      ATC code: N06BX16
            Chemical structure group: DG00981
EFFICACY    Nootropic
DBLINKS     CAS: 68497-62-1
            PubChem: 96025091
            LigandBox: D08405
            NIKKAJI: J18.594I
ATOM        19
            1   N1y N    20.5100  -17.9900
            2   C1b C    21.7000  -17.2900
            3   C5x C    19.3900  -17.2200
            4   C1x C    20.0900  -19.3200
            5   C5a C    22.9600  -17.9900
            6   C1x C    18.2000  -17.9900
            7   O5x O    19.3900  -15.7500
            8   C1x C    18.6900  -19.3200
            9   N1b N    24.1500  -17.2900
            10  O5a O    22.9600  -19.3900
            11  C1b C    25.3400  -17.9900
            12  C1b C    26.5300  -17.2900
            13  N1c N    27.7200  -17.9900
            14  C1c C    28.9100  -17.2900
            15  C1c C    27.7200  -19.3900
            16  C1a C    28.9100  -20.0900
            17  C1a C    26.5300  -20.1600
            18  C1a C    30.1000  -17.9900
            19  C1a C    28.9100  -15.8900
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1
            16   15  16 1
            17   15  17 1
            18   14  18 1
            19   14  19 1
///
ENTRY       D08406                      Drug
NAME        Pramiverine (INN);
            Sistalgina (TN)
FORMULA     C21H27N
EXACT_MASS  293.2144
MOL_WEIGHT  293.4458
EFFICACY    Antispasmodic
DBLINKS     CAS: 14334-40-8
            PubChem: 96025092
            LigandBox: D08406
            NIKKAJI: J8.496D
ATOM        22
            1   C8x C    13.7200  -18.9700
            2   C8x C    13.7200  -20.3700
            3   C8x C    14.9324  -21.0700
            4   C8x C    16.1449  -20.3700
            5   C8y C    16.1449  -18.9700
            6   C8x C    14.9324  -18.2700
            7   C1z C    17.3760  -18.2590
            8   C8y C    18.5812  -18.9547
            9   C8x C    18.5816  -20.3696
            10  C8x C    19.7942  -21.0693
            11  C8x C    21.0065  -20.3689
            12  C8x C    21.0060  -18.9539
            13  C8x C    19.7934  -18.2543
            14  C1x C    18.5716  -17.5686
            15  C1x C    18.5715  -16.1686
            16  C1y C    17.3590  -15.4687
            17  C1x C    16.1634  -16.1591
            18  C1x C    16.1635  -17.5591
            19  N1b N    17.3589  -14.0700
            20  C1c C    16.1472  -13.3706
            21  C1a C    14.9523  -14.0608
            22  C1a C    16.1470  -11.9702
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    7  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       D08407                      Drug
NAME        Pramocaine (INN)
FORMULA     C17H27NO3
EXACT_MASS  293.1991
MOL_WEIGHT  293.4012
REMARK      Same as: C07892
            ATC code: C05AD07 D04AB07
            Chemical structure group: DG00300
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 140-65-8
            PubChem: 96025093
            ChEBI: 8357
            PDB-CCD: PX9
            LigandBox: D08407
            NIKKAJI: J5.793B
ATOM        21
            1   C8y C    24.2200  -18.3400
            2   C8x C    24.2200  -19.7400
            3   C8x C    22.9600  -17.6400
            4   O2a O    25.4100  -17.6400
            5   C8x C    22.9600  -20.4400
            6   C8x C    21.7700  -18.3400
            7   C1b C    26.6000  -18.3400
            8   C8y C    21.7700  -19.7400
            9   C1b C    27.8600  -17.6400
            10  O2a O    20.5800  -20.4400
            11  C1b C    29.0500  -18.2700
            12  C1b C    19.3200  -19.7400
            13  N1y N    30.2400  -17.5700
            14  C1b C    18.1300  -20.4400
            15  C1x C    31.4300  -18.2700
            16  C1x C    30.2400  -16.1700
            17  C1b C    16.9400  -19.7400
            18  C1x C    32.6900  -17.5700
            19  C1x C    31.4300  -15.4700
            20  C1a C    15.6800  -20.4400
            21  O2x O    32.6900  -16.1700
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   8 2
            22   19  21 1
///
ENTRY       D08408                      Drug
NAME        Pranlukast (INN);
            Azlaire (TN)
FORMULA     C27H23N5O4
EXACT_MASS  481.175
MOL_WEIGHT  481.5026
CLASS       Anti-allergic agent
             DG01541  Cysteinyl leukotriene receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R03DC02
            Chemical structure group: DG01065
            Product (DG01065): D02732<JP>
EFFICACY    Antiallergic, Antiasthmatic, Anti-inflammatory, Leukotriene receptor antagonist
TARGET      CYSLTR1 [HSA:10800] [KO:K04322]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 103177-37-3
            PubChem: 96025094
            PDB-CCD: KNT
            LigandBox: D08408
            NIKKAJI: J326.578A
ATOM        36
            1   C8y C    22.3300  -19.3200
            2   C8x C    23.5200  -20.0900
            3   C8x C    24.7800  -19.3200
            4   C8y C    24.7800  -17.9200
            5   C8x C    23.5200  -17.2200
            6   C8x C    22.3300  -17.9200
            7   C5a C    21.1400  -20.0900
            8   N1b N    19.8800  -19.3900
            9   O5a O    21.1400  -21.4900
            10  C8y C    18.6900  -20.0200
            11  C8y C    17.5000  -19.3900
            12  C8y C    16.3100  -20.0900
            13  C8x C    16.3100  -21.4900
            14  C8x C    17.5000  -22.1900
            15  C8x C    18.6900  -21.4200
            16  O2a O    25.9700  -17.2200
            17  C1b C    27.2300  -17.9200
            18  C1b C    28.4200  -17.2200
            19  C1b C    29.6100  -17.9200
            20  C1b C    30.8700  -17.2200
            21  C8y C    32.0600  -17.9200
            22  C8x C    32.0600  -19.3200
            23  C8x C    33.3200  -20.0900
            24  C8x C    34.5100  -19.3200
            25  C8x C    34.5100  -17.9200
            26  C8x C    33.3200  -17.2200
            27  O2x O    17.5000  -17.9900
            28  C8y C    16.3100  -17.2200
            29  C8x C    15.1200  -17.9900
            30  C8y C    15.1200  -19.3900
            31  C8y C    16.3100  -15.8200
            32  N4x N    17.4300  -15.0500
            33  N5x N    17.0100  -13.7200
            34  N5x N    15.6100  -13.7200
            35  N5x N    15.1900  -15.0500
            36  O5x O    13.8600  -20.0900
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   11  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   12  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   31  35 2
            40   30  36 2
///
ENTRY       D08409                      Drug
NAME        Prasterone (USAN/INN);
            Biolaif (TN)
FORMULA     C19H28O2
EXACT_MASS  288.2089
MOL_WEIGHT  288.4244
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C01227
            ATC code: A14AA07 G03XX01
            Chemical structure group: DG00141
            Product (DG00141): D08409<US>
EFFICACY    Accelerator (cervical ripening), Androgen receptor agonist
COMMENT     Androstan derivative
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
            NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     CAS: 53-43-0
            PubChem: 96025095
            ChEBI: 28689
            PDB-CCD: AND
            LigandBox: D08409
            NIKKAJI: J4.147E
ATOM        21
            1   C1y C    25.3400  -18.9700
            2   C1y C    24.1500  -18.3400
            3   C1y C    26.4600  -18.2700
            4   C1x C    25.3400  -20.3700
            5   C1z C    22.9600  -18.9700
            6   C1x C    24.1500  -16.9400
            7   C1z C    26.5300  -16.9400
            8   C1x C    28.8400  -18.2700
            9   C2x C    24.1500  -21.0000
            10  C2y C    22.9600  -20.3000
            11  C1x C    21.8400  -18.3400
            12  C1a C    23.0300  -17.5000
            13  C1x C    25.3400  -16.2400
            14  C5x C    27.6500  -16.2400
            15  C1a C    26.5300  -15.2600
            16  C1x C    28.8400  -16.9400
            17  C1x C    21.8400  -21.0000
            18  C1x C    20.6500  -18.9700
            19  O5x O    27.6500  -14.9100
            20  C1y C    20.6500  -20.3000
            21  O1a O    19.5300  -21.0000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Up
            21    7  13 1
            22    9  10 2
            23   14  16 1
            24   18  20 1
///
ENTRY       D08410                      Drug
NAME        Pravastatin (INN);
            Pravator (TN)
FORMULA     C23H36O7
EXACT_MASS  424.2461
MOL_WEIGHT  424.5277
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Transporter substrate
             DG02861  ABCC2 substrate
             DG02856  SLCO1B1 substrate
             DG02933  SLCO2B1 substrate
REMARK      Same as: C01844
            ATC code: C10AA03
            Chemical structure group: DG00353
            Product (DG00353): D00893<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Transporter: ABCC2 [HSA:1244], SLCO1B1 [HSA:10599], SLCO2B1 [HSA:11309]
INTERACTION  
DBLINKS     CAS: 81093-37-0
            PubChem: 96025096
            ChEBI: 63618
            LigandBox: D08410
            NIKKAJI: J139.432K
ATOM        30
            1   C1y C    19.2220  -19.6458
            2   C1y C    20.4805  -18.9466
            3   C1y C    18.0333  -18.9466
            4   C2y C    19.2220  -21.0442
            5   C1y C    21.7392  -19.6458
            6   C1b C    20.4805  -17.5481
            7   C1x C    16.8447  -19.6458
            8   O7a O    18.1032  -17.5481
            9   C2x C    18.0333  -21.7434
            10  C2x C    20.4805  -21.7434
            11  C2x C    21.7391  -21.0442
            12  C1a C    22.9278  -18.9466
            13  C1b C    21.6692  -16.7790
            14  C1y C    16.8447  -21.0442
            15  C7a C    16.8447  -16.8489
            16  C1c C    21.6692  -15.4505
            17  O1a O    15.6560  -21.7434
            18  C1c C    15.5162  -17.4782
            19  O6a O    16.8447  -15.4505
            20  C1b C    22.8578  -14.7513
            21  O1a O    20.4805  -14.7513
            22  C1b C    14.3275  -16.7790
            23  C1a C    15.5162  -18.8766
            24  C1c C    22.8578  -13.3529
            25  C1a C    13.1389  -17.4782
            26  C1b C    21.5993  -12.6537
            27  O1a O    24.0465  -12.6537
            28  C6a C    21.5992  -11.2553
            29  O6a O    22.8578  -10.6260
            30  O6a O    20.4106  -10.5561
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30    9  14 1
            31   10  11 2
///
ENTRY       D08411                      Drug
NAME        Prazosin (INN);
            Minipress (TN)
FORMULA     C19H21N5O4
EXACT_MASS  383.1594
MOL_WEIGHT  383.4011
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
             DG03231  Antihypertensive
            Transporter inhibitor
             DG02881  SLC22A3 inhibitor
REMARK      Same as: C07368
            ATC code: C02CA01
            Chemical structure group: DG00253
            Product (DG00253): D00609<JP/US>
EFFICACY    Antihypertensive, Vasodilator (peripheric), alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION Transporter inhibition: SLC22A3 [HSA:6581]
DBLINKS     CAS: 19216-56-9
            PubChem: 96025097
            ChEBI: 8364
            PDB-CCD: XRA
            LigandBox: D08411
            NIKKAJI: J10.000E
ATOM        28
            1   C8y C    27.1600  -19.6700
            2   C8y C    27.1600  -18.2700
            3   C8x C    28.3500  -20.3700
            4   C8y C    25.9000  -20.3700
            5   N5x N    25.9000  -17.5700
            6   C8x C    28.3500  -17.5700
            7   C8y C    29.5400  -19.6700
            8   N5x N    24.7100  -19.6700
            9   N1a N    25.9000  -21.7700
            10  C8y C    24.7100  -18.2700
            11  C8y C    29.5400  -18.2700
            12  O2a O    30.8000  -20.3700
            13  N1y N    23.5200  -17.5700
            14  O2a O    30.8000  -17.5700
            15  C1a C    31.9900  -19.6700
            16  C1x C    23.5200  -16.2400
            17  C1x C    22.2600  -18.2700
            18  C1a C    31.9900  -18.2700
            19  C1x C    22.2600  -15.4700
            20  C1x C    21.0700  -17.5700
            21  N1y N    21.0700  -16.2400
            22  C5a C    19.8800  -15.4700
            23  C8y C    18.6200  -16.2400
            24  O5a O    19.8800  -14.0700
            25  C8x C    18.2700  -17.5700
            26  O2x O    17.5000  -15.4000
            27  C8x C    16.8700  -17.5700
            28  C8x C    16.3800  -16.3100
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 2
///
ENTRY       D08412                      Drug
NAME        Prednisolone pivalate;
            Prednisolone 21-pivalate;
            Ultracortenol (TN)
FORMULA     C26H36O6
EXACT_MASS  444.2512
MOL_WEIGHT  444.5604
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 1107-99-9
            PubChem: 96025098
            LigandBox: D08412
            NIKKAJI: J127.983A
ATOM        32
            1   C2x C    18.2278  -20.1917
            2   C5x C    18.2278  -21.5939
            3   C2x C    19.3495  -22.2249
            4   C2y C    20.5414  -21.5939
            5   C1z C    20.5414  -20.1917
            6   C2x C    19.3495  -19.4906
            7   C1x C    21.7333  -22.2249
            8   C1x C    22.9252  -21.5939
            9   C1y C    22.9252  -20.1917
            10  C1y C    21.7333  -19.4906
            11  C1y C    24.1170  -19.4906
            12  C1z C    24.1170  -18.1585
            13  C1x C    22.9252  -17.4574
            14  C1y C    21.7333  -18.1585
            15  C1x C    26.4307  -19.4906
            16  C1x C    26.4307  -18.1585
            17  C1z C    25.3089  -17.4574
            18  O5x O    17.0359  -22.2249
            19  C1a C    20.5414  -18.8596
            20  O1a O    20.5414  -17.4574
            21  C1a C    24.1170  -16.8264
            22  C5a C    25.3089  -15.7748
            23  O1a O    26.4307  -16.8264
            24  C1b C    26.5008  -15.0737
            25  O5a O    24.1170  -15.0737
            26  O7a O    27.6225  -15.7748
            27  C7a C    28.8845  -15.0737
            28  C1d C    30.0764  -15.7748
            29  O6a O    28.8845  -13.6715
            30  C1a C    31.2907  -16.4759
            31  C1a C    29.3704  -16.9863
            32  C1a C    30.7824  -14.5633
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   28  31 1
            35   28  32 1
///
ENTRY       D08413                      Drug
NAME        Prednisolone sodium metazoate (USAN);
            Prednisolone metasulfobenzoate sodium;
            Prednisolone 21-(sodium 3-sulfobenzoate);
            Predenema (TN)
FORMULA     C28H31O9S. Na
EXACT_MASS  566.1586
MOL_WEIGHT  566.5951
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 630-67-1
            PubChem: 96025099
            LigandBox: D08413
            NIKKAJI: J205.901K
ATOM        39
            1   C2x C    18.2000  -20.1600
            2   C5x C    18.2000  -21.5600
            3   C2x C    19.3200  -22.1900
            4   C2y C    20.5100  -21.5600
            5   C1z C    20.5100  -20.1600
            6   C2x C    19.3200  -19.4600
            7   C1x C    21.7000  -22.1900
            8   C1x C    22.9600  -21.5600
            9   C1y C    22.9600  -20.1600
            10  C1y C    21.7000  -19.4600
            11  C1y C    24.1500  -19.4600
            12  C1z C    24.1500  -18.1300
            13  C1x C    22.9600  -17.4300
            14  C1y C    21.7000  -18.1300
            15  C1x C    26.4600  -19.4600
            16  C1x C    26.4600  -18.1300
            17  C1z C    25.3400  -17.4300
            18  O5x O    17.0100  -22.1900
            19  C1a C    20.5100  -18.8300
            20  O1a O    20.5100  -17.4300
            21  C1a C    24.1500  -16.8000
            22  C5a C    25.3400  -15.7500
            23  O1a O    26.4600  -16.8000
            24  C1b C    26.5300  -15.0500
            25  O5a O    24.1500  -15.0500
            26  O7a O    27.6500  -15.7500
            27  C7a C    28.9100  -15.0500
            28  O6a O    28.9100  -13.6500
            29  C8y C    30.1166  -15.7600
            30  C8x C    30.1050  -17.1500
            31  C8y C    31.3116  -17.8601
            32  C8x C    32.5298  -17.1702
            33  C8x C    32.5414  -15.7802
            34  C8x C    31.3348  -15.0701
            35  S4a S    31.3116  -19.2601
            36  O1d O    31.3116  -20.6601 #-
            37  O1d O    32.6900  -19.2599
            38  O1d O    29.8900  -19.2602
            39  Z   Na   28.0700  -22.6800 #+
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 2
            32   27  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   31  35 1
            40   35  36 1
            41   35  37 2
            42   35  38 2
///
ENTRY       D08414                      Drug
NAME        Prednisolone 21-(sodium tetrahydrophthalate);
            Prednisolone sodium tetrahydrophthalate;
            Fenicort (TN)
FORMULA     C29H35O8. Na
EXACT_MASS  534.223
MOL_WEIGHT  534.5732
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 10059-14-0
            PubChem: 96025100
            LigandBox: D08414
ATOM        38
            1   C2x C    12.0369  -18.2057
            2   C5x C    12.0369  -19.6110
            3   C2x C    13.1612  -20.2431
            4   C2y C    14.3557  -19.6110
            5   C1z C    14.3557  -18.2057
            6   C2x C    13.1612  -17.5031
            7   C1x C    15.5502  -20.2431
            8   C1x C    16.7447  -19.6110
            9   C1y C    16.7447  -18.2057
            10  C1y C    15.5502  -17.5031
            11  C1y C    17.9393  -17.5031
            12  C1z C    17.9393  -16.1680
            13  C1x C    16.7447  -15.4653
            14  C1y C    15.5502  -16.1680
            15  C1x C    20.2580  -17.5031
            16  C1x C    20.2580  -16.1680
            17  C1z C    19.1338  -15.4653
            18  O5x O    10.8424  -20.1731
            19  C1a C    14.3557  -16.8707
            20  O1a O    14.3557  -15.4653
            21  C1a C    17.9393  -14.8330
            22  C5a C    19.1338  -13.7790
            23  O1a O    20.2580  -14.8330
            24  C1b C    20.3283  -13.0763
            25  O5a O    17.9393  -13.0763
            26  O7a O    21.4525  -13.7790
            27  C7a C    22.7173  -13.0763
            28  O6a O    22.7173  -11.6710
            29  C1y C    23.9121  -13.7790
            30  C1y C    23.9118  -15.1843
            31  C1x C    25.1766  -15.8869
            32  C2x C    26.3711  -15.1843
            33  C2x C    26.3711  -13.7790
            34  C1x C    25.1766  -13.0763
            35  C6a C    22.7173  -15.8869
            36  O6a O    21.5228  -15.1843
            37  O6a O    22.7171  -17.2923 #-
            38  Z   Na   21.8741  -20.6650 #+
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   29  34 1
            39   30  35 1
            40   35  36 2
            41   35  37 1
///
ENTRY       D08415                      Drug
NAME        Prednisolone steaglate (BAN);
            Prednisolone 21-steaglate;
            Sintisone (TN)
FORMULA     C41H64O8
EXACT_MASS  684.4601
MOL_WEIGHT  684.9421
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA01 C05AA04 D07AA03 D07XA02 H02AB06 R01AD02 S01BA04 S01CB02 S02BA03 S03BA02
            Chemical structure group: DG00093
            Product (DG00093): D00472<JP/US> D00980<JP/US> D00981<JP/US> D01239<JP> D03301<JP>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 5060-55-9
            PubChem: 96025101
            LigandBox: D08415
            NIKKAJI: J203.273B
ATOM        49
            1   C2x C    11.2700  -19.9500
            2   C5x C    11.2700  -21.3500
            3   C2x C    12.3900  -21.9100
            4   C2y C    13.5800  -21.3500
            5   C1z C    13.5800  -19.9500
            6   C2x C    12.3900  -19.2500
            7   C1x C    14.7700  -21.9100
            8   C1x C    15.9600  -21.3500
            9   C1y C    15.9600  -19.9500
            10  C1y C    14.7700  -19.2500
            11  C1y C    17.1500  -19.2500
            12  C1z C    17.1500  -17.9200
            13  C1x C    15.9600  -17.2200
            14  C1y C    14.7700  -17.9200
            15  C1x C    19.4600  -19.2500
            16  C1x C    19.4600  -17.9200
            17  C1z C    18.3400  -17.2200
            18  O5x O    10.0800  -21.9100
            19  C1a C    13.5800  -18.6200
            20  O1a O    13.5800  -17.2200
            21  C1a C    17.1500  -16.5900
            22  C5a C    18.3400  -15.5400
            23  O1a O    19.4600  -16.5900
            24  C1b C    19.5300  -14.8400
            25  O5a O    17.1500  -14.8400
            26  O7a O    20.6500  -15.5400
            27  C7a C    21.9800  -14.8400
            28  O6a O    21.9800  -13.4400
            29  C1b C    23.2400  -15.5400
            30  C7a C    25.6200  -15.5400
            31  O7a O    24.4300  -14.8400
            32  O6a O    25.6200  -16.9400
            33  C1b C    26.8324  -14.8400
            34  C1b C    28.0449  -15.5400
            35  C1b C    29.2573  -14.8400
            36  C1b C    30.4697  -15.5400
            37  C1b C    31.6822  -14.8400
            38  C1b C    32.8946  -15.5400
            39  C1b C    34.1070  -14.8400
            40  C1b C    35.3195  -15.5400
            41  C1b C    36.5319  -14.8400
            42  C1b C    37.7444  -15.5400
            43  C1b C    38.9568  -14.8400
            44  C1b C    40.1692  -15.5400
            45  C1b C    41.3817  -14.8400
            46  C1b C    42.5941  -15.5400
            47  C1b C    43.8065  -14.8400
            48  C1b C    45.0190  -15.5400
            49  C1a C    46.2314  -14.8400
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 2
            32   27  29 1
            33   30  31 1
            34   29  31 1
            35   30  32 2
            36   30  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
///
ENTRY       D08416                      Drug
NAME        Prednisone acetate;
            Prednisone 21-acetate
FORMULA     C23H28O6
EXACT_MASS  400.1886
MOL_WEIGHT  400.4648
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Same as: C14668
            ATC code: A07EA03 H02AB07
            Chemical structure group: DG00094
            Product (DG00094): D00473<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 125-10-0
            PubChem: 96025102
            ChEBI: 34655
            LigandBox: D08416
            NIKKAJI: J86.135I
ATOM        29
            1   C2x C    18.7600  -20.0200
            2   C5x C    18.7600  -21.3500
            3   C2x C    19.9500  -22.0500
            4   C2y C    21.1400  -21.3500
            5   C1z C    21.1400  -20.0200
            6   C2x C    19.9500  -19.3200
            7   C1x C    22.3300  -22.0500
            8   C1x C    23.5200  -21.3500
            9   C1y C    23.5200  -20.0200
            10  C1y C    22.3300  -19.3200
            11  C1y C    24.7100  -19.3200
            12  C1z C    24.7100  -17.9900
            13  C1x C    23.5200  -17.2900
            14  C5x C    22.3300  -17.9900
            15  C1x C    27.0200  -19.3200
            16  C1x C    27.0200  -17.9900
            17  C1z C    25.8300  -17.2900
            18  C1a C    24.7100  -16.5900
            19  C5a C    25.8300  -15.9600
            20  C1a C    21.1400  -18.6200
            21  C1b C    27.0200  -15.2600
            22  O5x O    17.5700  -22.0500
            23  O7a O    28.2800  -15.9600
            24  O1a O    27.2300  -16.9400
            25  O5a O    24.6400  -15.2600
            26  O5x O    21.0700  -17.2900
            27  C7a C    29.4700  -15.2600
            28  C1a C    30.7300  -15.9600
            29  O6a O    29.4700  -13.8600
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24   19  21 1
            25    2  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   19  25 2
            29   14  26 2
            30   23  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D08417                      Drug
NAME        Prenoxdiazine hydrochloride;
            libexin (TN)
FORMULA     C23H27N3O. HCl
EXACT_MASS  397.1921
MOL_WEIGHT  397.9409
REMARK      ATC code: R05DB18
            Chemical structure group: DG01090
EFFICACY    Antitussive
DBLINKS     CAS: 982-43-4
            PubChem: 96025103
            LigandBox: D08417
            NIKKAJI: J300.655G
ATOM        28
            1   C8x C    18.4800  -19.8800
            2   C8x C    18.4800  -21.2800
            3   C8x C    19.6700  -21.9800
            4   C8x C    20.8600  -21.2800
            5   C8y C    20.8600  -19.8800
            6   C8x C    19.6700  -19.1800
            7   C1c C    22.1200  -19.1800
            8   C8y C    23.3100  -19.8800
            9   C8x C    23.3100  -21.2800
            10  C8x C    24.5000  -21.9800
            11  C8x C    25.7600  -21.2800
            12  C8x C    25.7600  -19.8800
            13  C8x C    24.5000  -19.1800
            14  C1b C    22.1200  -17.7800
            15  C8y C    23.3100  -17.0800
            16  N5x N    24.6400  -17.6400
            17  O2x O    25.5500  -16.5900
            18  C8y C    24.8500  -15.4000
            19  N5x N    23.4500  -15.6800
            20  C1b C    25.4100  -14.0700
            21  C1b C    26.8100  -13.9300
            22  N1y N    27.6500  -15.0500
            23  C1x C    27.0900  -16.3100
            24  C1x C    27.9300  -17.4300
            25  C1x C    29.3300  -17.2900
            26  C1x C    29.8900  -16.0300
            27  C1x C    29.0500  -14.9100
            28  X   Cl   31.2200  -20.0200
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
///
ENTRY       D08418                      Drug
NAME        Pridinol (INN)
FORMULA     C20H25NO
EXACT_MASS  295.1936
MOL_WEIGHT  295.4186
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX03
            Chemical structure group: DG00774
            Product (DG00774): D02064<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 511-45-5
            PubChem: 96025104
            ChEBI: 75247
            LigandBox: D08418
            NIKKAJI: J6.268E
ATOM        22
            1   C8x C    20.5100  -20.3700
            2   C8x C    20.5100  -21.7700
            3   C8x C    21.7700  -22.4700
            4   C8x C    22.9600  -21.7700
            5   C8y C    22.9600  -20.3700
            6   C8x C    21.7700  -19.6700
            7   C8x C    25.4100  -21.7700
            8   C8y C    25.4100  -20.3700
            9   C1d C    24.1500  -19.6700
            10  C8x C    26.6000  -22.4700
            11  C8x C    27.7900  -21.7700
            12  C8x C    27.7900  -20.3700
            13  C8x C    26.6000  -19.6700
            14  C1b C    24.1500  -18.2700
            15  C1b C    25.4100  -17.5700
            16  O1a O    22.9600  -18.9700
            17  N1y N    25.4100  -16.1700
            18  C1x C    26.6000  -15.4700
            19  C1x C    26.6000  -14.0700
            20  C1x C    25.4100  -13.3700
            21  C1x C    24.1500  -14.0700
            22  C1x C    24.1500  -15.4700
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
///
ENTRY       D08419                      Drug
NAME        Pridinol hydrochloride;
            Pridinol (TN)
FORMULA     C20H25NO. HCl
EXACT_MASS  331.1703
MOL_WEIGHT  331.8795
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M03BX03
            Chemical structure group: DG00774
            Product (DG00774): D02064<JP>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 968-58-1
            PubChem: 96025105
            LigandBox: D08419
            NIKKAJI: J300.659J
ATOM        23
            1   C8x C    20.5800  -20.4400
            2   C8x C    20.5800  -21.7700
            3   C8x C    21.7700  -22.4700
            4   C8x C    22.9600  -21.7700
            5   C8y C    22.9600  -20.4400
            6   C8x C    21.7700  -19.7400
            7   C8x C    25.4100  -21.7700
            8   C8y C    25.4100  -20.4400
            9   C1d C    24.1500  -19.7400
            10  C8x C    26.6000  -22.4700
            11  C8x C    27.7900  -21.7700
            12  C8x C    27.7900  -20.4400
            13  C8x C    26.6000  -19.7400
            14  C1b C    24.1500  -18.3400
            15  C1b C    25.4100  -17.6400
            16  O1a O    22.9600  -19.0400
            17  N1y N    25.4100  -16.2400
            18  C1x C    26.6000  -15.5400
            19  C1x C    26.6000  -14.1400
            20  C1x C    25.4100  -13.4400
            21  C1x C    24.1500  -14.1400
            22  C1x C    24.1500  -15.5400
            23  X   Cl   30.8700  -19.0400
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
///
ENTRY       D08420                      Drug
NAME        Primaquine (INN);
            Kanaprim (TN)
FORMULA     C15H21N3O
EXACT_MASS  259.1685
MOL_WEIGHT  259.3467
REMARK      Same as: C07627
            ATC code: P01BA03
            Chemical structure group: DG01016
            Product (DG01016): D02126<JP/US>
EFFICACY    Antimalarial
COMMENT     Aminoquinoline derivative
INTERACTION  
DBLINKS     CAS: 90-34-6
            PubChem: 96025106
            ChEBI: 8405
            LigandBox: D08420
            NIKKAJI: J4.316H
ATOM        19
            1   C8y C    16.7795  -16.5032
            2   C8y C    18.0384  -15.8039
            3   C8x C    15.5906  -15.8039
            4   N1b N    16.7795  -17.9719
            5   C8y C    18.0384  -14.4051
            6   N5x N    19.1573  -16.5731
            7   C8y C    15.5905  -14.3352
            8   C1c C    17.9684  -18.6713
            9   C8x C    16.8495  -13.6358
            10  C8x C    19.2273  -13.7058
            11  C8x C    20.3463  -15.8738
            12  O2a O    14.4717  -13.6358
            13  C1b C    19.1573  -17.9719
            14  C1a C    17.9684  -20.1399
            15  C8x C    20.3463  -14.4051
            16  C1b C    20.3463  -18.6713
            17  C1b C    21.5352  -17.9719
            18  N1a N    22.7240  -18.6713
            19  C1a C    13.2440  -14.2884
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   10  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18    7   9 2
            19   11  15 1
            20   12  19 1
///
ENTRY       D08421                      Drug
NAME        Procainamide (INN)
FORMULA     C13H21N3O
EXACT_MASS  235.1685
MOL_WEIGHT  235.3253
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
            Metabolizing enzyme substrate
             DG02928  NAT substrate
            Transporter substrate
             DG02858  SLC22A1 substrate
             DG02854  SLC22A2 substrate
             DG02964  SLC47A1 substrate
             DG03002  SLC47A2 substrate
REMARK      Same as: C07401
            ATC code: C01BA02
            Chemical structure group: DG00193
            Product (DG00193): D00477<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: NAT [HSA:9 10]
            Transporter: SLC22A1 [HSA:6580], SLC22A2 [HSA:6582], SLC47A1 [HSA:55244], SLC47A2 [HSA:146802]
INTERACTION  
DBLINKS     CAS: 51-06-9
            PubChem: 96025107
            ChEBI: 8428
            LigandBox: D08421
            NIKKAJI: J4.110F
ATOM        17
            1   C8y C    16.1435  -15.8683
            2   C5a C    17.4720  -16.5674
            3   C8x C    16.1436  -14.4001
            4   C8x C    15.0250  -16.4975
            5   N1b N    18.6605  -15.8683
            6   O5a O    17.4721  -17.9656
            7   C8x C    15.0250  -13.7010
            8   C8x C    13.7665  -15.7983
            9   C1b C    19.8490  -16.5674
            10  C8y C    13.7664  -14.4001
            11  C1b C    21.1074  -15.8683
            12  N1a N    12.5780  -13.7010
            13  N1c N    22.2960  -16.5674
            14  C1b C    23.4845  -15.8683
            15  C1b C    22.2960  -17.9656
            16  C1a C    24.7430  -16.5674
            17  C1a C    23.4845  -18.6648
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 1
///
ENTRY       D08422                      Drug
NAME        Procaine (INN);
            Solution of novocain (TN)
FORMULA     C13H20N2O2
EXACT_MASS  236.1525
MOL_WEIGHT  236.3101
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01674  Esterified local anesthetic
REMARK      Same as: C07375
            ATC code: C05AD05 N01BA02 S01HA05
            Chemical structure group: DG00298
            Product (DG00298): D00740<JP>
EFFICACY    Anesthetic (local)
COMMENT     Ester-type
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 59-46-1
            PubChem: 96025108
            ChEBI: 8430
            LigandBox: D08422
            NIKKAJI: J4.603E
ATOM        17
            1   C8y C    21.7000  -17.5700
            2   C7a C    22.9600  -18.2700
            3   C8x C    21.7000  -16.1700
            4   C8x C    20.5100  -18.2700
            5   O7a O    24.1500  -17.5700
            6   O6a O    22.9600  -19.6700
            7   C8x C    20.5100  -15.4700
            8   C8x C    19.3200  -17.5700
            9   C1b C    25.3400  -18.2700
            10  C8y C    19.3200  -16.1700
            11  C1b C    26.6000  -17.5700
            12  N1a N    18.0600  -15.4700
            13  N1c N    27.7900  -18.2700
            14  C1b C    28.9800  -17.5700
            15  C1b C    27.7900  -19.6700
            16  C1a C    30.2400  -18.2700
            17  C1a C    28.9800  -20.3700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 2
///
ENTRY       D08423                      Drug
NAME        Procarbazine (INN)
FORMULA     C12H19N3O
EXACT_MASS  221.1528
MOL_WEIGHT  221.2988
REMARK      Same as: C07402
            ATC code: L01XB01
            Chemical structure group: DG00706
            Product (DG00706): D00478<JP/US>
EFFICACY    Antineoplastic
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 671-16-9
            PubChem: 96025109
            ChEBI: 71417
            LigandBox: D08423
            NIKKAJI: J3.018J
ATOM        16
            1   C8y C    25.4100  -17.9200
            2   C5a C    26.6000  -18.6200
            3   C8x C    25.4100  -16.5200
            4   C8x C    24.2200  -18.6200
            5   N1b N    27.7900  -17.9900
            6   O5a O    26.6000  -20.0900
            7   C8x C    24.2200  -15.8200
            8   C8x C    22.9600  -17.9200
            9   C1c C    29.0500  -18.6900
            10  C8y C    22.9600  -16.5200
            11  C1a C    29.0500  -20.0900
            12  C1a C    30.2400  -17.9900
            13  C1b C    21.7700  -15.7500
            14  N1b N    20.5100  -16.4500
            15  N1b N    19.3200  -15.7500
            16  C1a C    18.1300  -16.4500
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    8  10 1
///
ENTRY       D08424                      Drug
NAME        Procaterol (INN);
            Meptin (TN)
FORMULA     C16H22N2O3
EXACT_MASS  290.163
MOL_WEIGHT  290.3575
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: R03AC16 R03CC08
            Chemical structure group: DG01055
            Product (DG01055): D05366<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 72332-33-3
            PubChem: 96025110
            LigandBox: D08424
            NIKKAJI: J244.926I
ATOM        21
            1   C8y C    20.5100  -16.1700
            2   C8y C    20.5100  -17.5700
            3   C8y C    21.7000  -18.2700
            4   C8y C    22.9600  -17.5700
            5   C8x C    22.9600  -16.1700
            6   C8x C    21.7000  -15.4700
            7   N4x N    19.3200  -18.2700
            8   C8y C    19.3200  -19.6700
            9   C8x C    20.5100  -20.3700
            10  C8x C    21.7000  -19.6700
            11  C1c C    24.1500  -18.2700
            12  C1c C    25.4100  -17.5700
            13  N1b N    26.6000  -18.2700
            14  C1c C    27.7900  -17.5700
            15  C1a C    29.0500  -18.2700
            16  O1a O    24.1500  -19.6700
            17  C1b C    25.4100  -16.1700
            18  C1a C    27.7900  -16.1700
            19  C1a C    24.1500  -15.4700
            20  O1a O    19.3200  -15.4700
            21  O5x O    18.1300  -20.3700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1
            18   12  17 1
            19   14  18 1
            20   17  19 1
            21    1  20 1
            22    8  21 2
///
ENTRY       D08425                      Drug
NAME        Procyclidine (INN)
FORMULA     C19H29NO
EXACT_MASS  287.2249
MOL_WEIGHT  287.4397
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      Same as: C07378
            ATC code: N04AA04
            Chemical structure group: DG00854
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 77-37-2
            PubChem: 96025111
            ChEBI: 8448
            LigandBox: D08425
            NIKKAJI: J4.199H
ATOM        21
            1   N1y N    21.6300  -19.3200
            2   C1b C    22.8200  -18.6200
            3   C1b C    24.0800  -19.3200
            4   C1d C    25.2700  -18.6200
            5   C8y C    26.4600  -19.3200
            6   C8x C    27.7200  -18.6200
            7   C8x C    28.9100  -19.3200
            8   C1x C    20.4400  -18.6200
            9   C1x C    19.3900  -19.5300
            10  C1x C    19.9500  -20.8600
            11  C1x C    21.3500  -20.7200
            12  C1y C    25.2700  -17.2200
            13  C1x C    26.4600  -16.5200
            14  C1x C    26.4600  -15.1200
            15  C1x C    25.2700  -14.4200
            16  C1x C    24.0800  -15.1200
            17  C1x C    24.0800  -16.5200
            18  C8x C    26.4600  -20.7200
            19  C8x C    27.7200  -21.4200
            20  C8x C    28.9100  -20.7200
            21  O1a O    26.4600  -17.9200
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19    5  18 2
            20   18  19 1
            21   19  20 2
            22   20   7 1
            23    4  21 1
///
ENTRY       D08426                      Drug
NAME        Profenamine (INN)
FORMULA     C19H24N2S
EXACT_MASS  312.166
MOL_WEIGHT  312.4723
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA05
            Chemical structure group: DG00855
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Phenothiazine derivative
            centrally active anticholinergic drugs
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 522-00-9
            PubChem: 96025112
            ChEBI: 313639
            LigandBox: D08426
            NIKKAJI: J2.060E
ATOM        22
            1   C8x C    20.5100  -19.3200
            2   C8x C    20.5100  -20.7200
            3   C8x C    21.7700  -21.4200
            4   C8y C    22.9600  -20.7200
            5   C8y C    22.9600  -19.3200
            6   C8x C    21.7700  -18.6200
            7   S2x S    24.1500  -21.4200
            8   C8y C    25.4100  -20.7200
            9   C8y C    25.4100  -19.3200
            10  N4y N    24.1500  -18.6200
            11  C8x C    26.6000  -21.4200
            12  C8x C    27.7900  -20.7200
            13  C8x C    27.7900  -19.3200
            14  C8x C    26.6000  -18.6200
            15  C1b C    24.1500  -17.2200
            16  C1c C    25.4100  -16.5200
            17  C1a C    26.6000  -17.2200
            18  N1c N    25.4100  -15.1200
            19  C1b C    26.6000  -14.4200
            20  C1b C    24.1500  -14.4200
            21  C1a C    22.9600  -15.1200
            22  C1a C    27.7900  -15.1200
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1
            21   18  19 1
            22   18  20 1
            23   20  21 1
            24   19  22 1
///
ENTRY       D08427                      Drug
NAME        Proglumetacin (INN);
            Bruxel (TN)
FORMULA     C46H58ClN5O8
EXACT_MASS  843.3974
MOL_WEIGHT  844.4344
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01906  Anti-inflammatory drug, acetic acid derivatives
               DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
REMARK      ATC code: M01AB14
            Chemical structure group: DG00750
            Product (DG00750): D01765<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
COMMENT     Indole acetic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 57132-53-3
            PubChem: 96025113
            ChEBI: 76263
            LigandBox: D08427
            NIKKAJI: J14.535A
ATOM        60
            1   C8y C    14.8400  -17.2900
            2   C8y C    14.8400  -18.7600
            3   C1a C    16.1000  -19.4600
            4   C7a C    17.3600  -17.3600
            5   C1b C    16.1000  -16.5900
            6   C8y C    12.5300  -18.6200
            7   C8y C    12.5300  -17.2900
            8   N4y N    13.6500  -19.3200
            9   C8x C    11.3400  -19.3200
            10  C8x C    11.3400  -16.6600
            11  C8x C    10.2200  -18.6200
            12  C8y C    10.2200  -17.2900
            13  O2a O     9.0300  -16.6600
            14  C1a C     7.9100  -17.3600
            15  O7a O    18.6200  -16.5900
            16  C1b C    19.8800  -17.3600
            17  C1b C    21.0700  -16.5900
            18  N1y N    22.3300  -17.3600
            19  C1x C    22.3300  -18.7600
            20  C1x C    23.5900  -19.5300
            21  N1y N    24.8500  -18.7600
            22  C1x C    24.8500  -17.3600
            23  C1x C    23.5900  -16.5900
            24  C1b C    26.0400  -19.4600
            25  C1b C    27.2300  -18.7600
            26  C1b C    28.4200  -19.4600
            27  O7a O    29.6100  -18.7600
            28  C7a C    30.8000  -19.4600
            29  C1b C    31.9900  -18.7600
            30  C1b C    33.1800  -19.4600
            31  C1c C    34.3700  -18.7600
            32  C5a C    35.5600  -19.4600
            33  N1c N    36.8200  -18.7600
            34  C1b C    38.0100  -19.4600
            35  C1b C    39.2000  -18.7600
            36  O6a O    30.8000  -20.8600
            37  N1b N    34.3700  -17.4300
            38  C5a C    33.1800  -16.7300
            39  C8y C    33.1800  -15.3300
            40  C8x C    34.3700  -14.6300
            41  C8x C    34.3700  -13.3000
            42  C8x C    33.1800  -12.6000
            43  C8x C    31.9900  -13.3000
            44  C8x C    31.9900  -14.6300
            45  O5a O    31.9900  -17.4300
            46  O5a O    35.5600  -20.8600
            47  C1a C    40.3900  -19.4600
            48  C1b C    36.8200  -17.4300
            49  C1b C    38.0100  -16.7300
            50  C1a C    38.0100  -15.3300
            51  O6a O    17.3600  -18.6900
            52  C5a C    13.6500  -20.6500
            53  C8y C    12.5300  -21.2800
            54  C8x C    11.3400  -20.5800
            55  C8x C    10.0800  -21.2800
            56  C8y C    10.0800  -22.6800
            57  C8x C    11.3400  -23.3800
            58  C8x C    12.5300  -22.6800
            59  X   Cl    8.9600  -23.3800
            60  O5a O    14.9800  -21.2800
BOND        64
            1    25  26 1
            2     9  11 2
            3    26  27 1
            4    10  12 2
            5    27  28 1
            6    28  29 1
            7    29  30 1
            8    12  13 1
            9    30  31 1
            10   31  32 1
            11   32  33 1
            12   13  14 1
            13   33  34 1
            14   34  35 1
            15   28  36 2
            16   31  37 1
            17   37  38 1
            18   11  12 1
            19   38  39 1
            20    4   5 1
            21    4  15 1
            22    5   1 1
            23   39  40 2
            24   40  41 1
            25   41  42 2
            26   42  43 1
            27   43  44 2
            28   44  39 1
            29   38  45 2
            30   15  16 1
            31   32  46 2
            32   35  47 1
            33   16  17 1
            34   33  48 1
            35    1   2 2
            36   48  49 1
            37   17  18 1
            38   49  50 1
            39    2   3 1
            40    6   7 2
            41    6   8 1
            42    6   9 1
            43    7   1 1
            44   18  19 1
            45   19  20 1
            46   20  21 1
            47   21  22 1
            48   22  23 1
            49   23  18 1
            50    7  10 1
            51   21  24 1
            52    8   2 1
            53   24  25 1
            54    4  51 2
            55    8  52 1
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   56  57 1
            61   57  58 2
            62   53  58 1
            63   56  59 1
            64   52  60 2
///
ENTRY       D08428                      Drug
NAME        Proguanil (INN)
FORMULA     C11H16ClN5
EXACT_MASS  253.1094
MOL_WEIGHT  253.7312
CLASS       Antiparasitic
             DG01932  Antifolate, antiprotozoal
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      Same as: C07631
            ATC code: P01BB01
            Chemical structure group: DG01018
EFFICACY    Antimalarial
COMMENT     Biguanide
TARGET      dihydrofolate reductase [KO:K13998]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 500-92-5
            PubChem: 96025114
            ChEBI: 8455
            LigandBox: D08428
            NIKKAJI: J9.398J
ATOM        17
            1   C8x C    14.4565  -16.1592
            2   C8y C    14.4565  -17.5634
            3   C8x C    15.6725  -18.2655
            4   C8x C    16.8887  -17.5634
            5   C8y C    16.8887  -16.1592
            6   C8x C    15.6725  -15.4571
            7   X   Cl   13.2404  -18.2655
            8   N1b N    18.1235  -15.4461
            9   C2c C    19.3323  -16.1439
            10  N1b N    20.5181  -15.4590
            11  N2a N    19.3327  -17.5630
            12  C2c C    21.7157  -16.1504
            13  N1b N    22.9072  -15.4623
            14  N2a N    21.7159  -17.5631
            15  C1c C    24.1019  -16.1521
            16  C1a C    25.2902  -15.4661
            17  C1a C    24.1021  -17.5698
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   15  17 1
///
ENTRY       D08429                      Drug
NAME        Proligestone (INN);
            Covinan [veterinary] (TN);
            Delvosteron [veterinary] (TN)
FORMULA     C24H34O4
EXACT_MASS  386.2457
MOL_WEIGHT  386.5244
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
EFFICACY    Estrus suppressant (veterinary)
COMMENT     Progestin
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
            NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 23873-85-0
            PubChem: 96025115
            LigandBox: D08429
            NIKKAJI: J15.818F
ATOM        28
            1   C1x C    19.3900  -27.4400
            2   C5x C    19.3900  -28.8400
            3   C2x C    20.6024  -29.5400
            4   C2y C    21.8149  -28.8400
            5   C1z C    21.8149  -27.4400
            6   C1x C    20.6024  -26.7400
            7   C1x C    23.0273  -29.5400
            8   C1x C    24.2397  -28.8400
            9   C1y C    24.2397  -27.4400
            10  C1y C    23.0273  -26.7400
            11  C1z C    25.4522  -26.7400
            12  C1z C    25.4522  -25.3400
            13  C1x C    24.2397  -24.6400
            14  C1x C    23.0273  -25.3400
            15  O2x O    26.6646  -27.4400
            16  C1y C    27.8770  -26.7400
            17  O2x O    27.8770  -25.3400
            18  C1z C    26.6646  -24.6400
            19  O5x O    18.1776  -29.5400
            20  C1a C    21.8149  -26.0402
            21  C1a C    25.4522  -23.9403
            22  C5a C    26.6646  -23.2400
            23  C1a C    27.8811  -22.5377
            24  O5a O    25.4562  -22.5423
            25  C1x C    26.7346  -26.6700
            26  C1x C    27.0846  -25.6900
            27  C1b C    29.0766  -27.4327
            28  C1a C    30.2659  -26.7460
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22    2  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   18  22 1
            26   22  23 1
            27   22  24 2
            28   11  25 1 #Up
            29   18  26 1 #Up
            30   25  26 1
            31   16  27 1
            32   27  28 1
///
ENTRY       D08430                      Drug
NAME        Promazine (INN);
            Combelen [veterinary] (TN)
FORMULA     C17H20N2S
EXACT_MASS  284.1347
MOL_WEIGHT  284.4191
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C07379
            ATC code: N05AA03
            Chemical structure group: DG00869
EFFICACY    Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 58-40-2
            PubChem: 96025116
            ChEBI: 8459
            PDB-CCD: P2Z
            LigandBox: D08430
            NIKKAJI: J2.805C
ATOM        20
            1   C8x C    19.9500  -19.0400
            2   C8x C    19.9500  -20.4400
            3   C8x C    21.1400  -21.1400
            4   C8y C    22.4000  -20.4400
            5   C8y C    22.4000  -19.0400
            6   C8x C    21.1400  -18.2700
            7   S2x S    23.5900  -21.1400
            8   C8y C    24.7800  -20.4400
            9   C8y C    24.7800  -19.0400
            10  N4y N    23.5900  -18.2700
            11  C8x C    26.0400  -21.1400
            12  C8x C    27.2300  -20.4400
            13  C8x C    27.2300  -19.0400
            14  C8x C    26.0400  -18.2700
            15  C1b C    23.5900  -16.8700
            16  C1b C    24.7800  -16.1700
            17  C1b C    25.9700  -16.8700
            18  N1c N    27.1600  -16.2400
            19  C1a C    28.3500  -16.8700
            20  C1a C    27.1600  -14.7700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       D08431                      Drug
NAME        Promegestone (INN);
            Surgestone (TN)
FORMULA     C22H30O2
EXACT_MASS  326.2246
MOL_WEIGHT  326.4724
CLASS       Hormonal agent
             DG02004  Progesterone
             DG01666  Progesterone receptor agonist
REMARK      Same as: C14208
            ATC code: G03DB07
EFFICACY    Ovulation inducing agent, Progesterone receptor agonist
COMMENT     Progestin, pregnadiene derivative
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 34184-77-5
            PubChem: 96025117
            ChEBI: 73390
            LigandBox: D08431
            NIKKAJI: J17.778D
ATOM        24
            1   C1y C    28.1526  -19.1191
            2   C1z C    28.1526  -17.7884
            3   C1y C    27.0321  -19.7494
            4   C1x C    27.0321  -17.1581
            5   C1a C    28.1526  -16.1076
            6   C2y C    25.9115  -19.1191
            7   C1x C    27.0321  -21.1501
            8   C1x C    25.9115  -17.7884
            9   C2y C    24.7210  -19.7494
            10  C1x C    25.9115  -21.7804
            11  C2y C    24.7210  -21.1501
            12  C1x C    23.5304  -19.0491
            13  C2x C    23.5304  -21.8504
            14  C1x C    22.2698  -19.7494
            15  C5x C    22.2698  -21.1501
            16  O5x O    21.1492  -21.7804
            17  C1x C    30.4637  -19.1191
            18  C1x C    30.4637  -17.7884
            19  C1z C    29.3432  -17.1581
            20  C5a C    29.3432  -15.8275
            21  C1b C    30.4637  -15.1271
            22  O5a O    28.7829  -14.8470
            23  C1a C    31.5843  -15.8275
            24  C1a C    30.6738  -17.1581
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     6   8 1
            10    7  10 1
            11    9  11 1
            12    9  12 1
            13   10  11 1
            14   11  13 2
            15   12  14 1
            16   13  15 1
            17   14  15 1
            18   15  16 2
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    2  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   19  24 1 #Down
///
ENTRY       D08432                      Drug
NAME        Promethazine maleate;
            Romergan (TN)
FORMULA     C17H20N2S. C4H4O4
EXACT_MASS  400.1457
MOL_WEIGHT  400.4913
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: D04AA10 R06AD02
            Chemical structure group: DG00385
            Product (DG00385): D00480<JP/US> D03290<JP> D08768<JP>
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 27059-74-1
            PubChem: 96025118
            LigandBox: D08432
            NIKKAJI: J311.423F
ATOM        28
            1   N1y N    19.2500  -18.6200
            2   C8y C    20.5100  -19.3200
            3   C8y C    18.0600  -19.3200
            4   C1b C    19.2500  -17.2200
            5   C8y C    20.5100  -20.7200
            6   C8x C    21.7000  -18.6200
            7   C8y C    18.0600  -20.7200
            8   C8x C    16.8700  -18.6200
            9   C1c C    20.4400  -16.5200
            10  S2x S    19.2500  -21.4200
            11  C8x C    21.7000  -21.4200
            12  C8x C    22.8900  -19.3200
            13  C8x C    16.8700  -21.4200
            14  C8x C    15.6100  -19.3200
            15  N1c N    20.4400  -15.1900
            16  C1a C    21.6300  -17.2200
            17  C8x C    22.8900  -20.7200
            18  C8x C    15.6100  -20.7200
            19  C1a C    19.1100  -14.4200
            20  C1a C    21.5600  -14.4200
            21  C6a C    28.2775  -18.1919
            22  O6a O    28.9624  -19.4129
            23  O6a O    30.3623  -19.4304
            24  C6a C    31.0773  -18.2268
            25  C2b C    30.3925  -17.0057
            26  C2b C    28.9926  -16.9883
            27  O6a O    32.4793  -18.1743
            28  O6a O    26.8802  -18.1745
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1
            23   21  22 2
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  27 2
            29   21  28 1
///
ENTRY       D08433                      Drug
NAME        Promolate (INN);
            Atusil (TN)
FORMULA     C16H23NO4
EXACT_MASS  293.1627
MOL_WEIGHT  293.3581
EFFICACY    Antitussive
DBLINKS     CAS: 3615-74-5
            PubChem: 96025119
            LigandBox: D08433
            NIKKAJI: J8.186H
ATOM        21
            1   C1x C    12.4600  -16.6600
            2   O2x O    12.4600  -18.0600
            3   C1x C    13.6724  -18.7600
            4   C1x C    14.8849  -18.0600
            5   N1y N    14.8849  -16.6600
            6   C1x C    13.6724  -15.9600
            7   C1b C    16.1224  -15.9600
            8   C1b C    17.3349  -16.6600
            9   O7a O    18.5473  -15.9600
            10  C7a C    19.7597  -16.6600
            11  C1d C    20.9722  -15.9600
            12  O2a O    22.1846  -16.6600
            13  C8y C    23.3970  -15.9600
            14  C8x C    24.5966  -16.6527
            15  C8x C    25.8091  -15.9528
            16  C8x C    25.8092  -14.5528
            17  C8x C    24.6096  -13.8601
            18  C8x C    23.3971  -14.5600
            19  O6a O    19.7597  -18.0599
            20  C1a C    19.9822  -14.9701
            21  C1a C    21.6722  -14.7476
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   10  19 2
            21   11  20 1
            22   11  21 1
///
ENTRY       D08434                      Drug
NAME        Propacetamol hydrochloride;
            Pro-dafalgan (TN)
FORMULA     C14H20N2O3. HCl
EXACT_MASS  300.1241
MOL_WEIGHT  300.7811
CLASS       Anti-inflammatory
             DG01981  Anilide derivative, anti-inflammatory
REMARK      ATC code: N02BE05
            Chemical structure group: DG00828
EFFICACY    Analgesic, Antipyretic
COMMENT     Aniline derivative
            Active form of prodrug: Acetaminophen [DR:D00217]
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
DBLINKS     CAS: 66532-86-3
            PubChem: 96025120
            LigandBox: D08434
            NIKKAJI: J311.985H
ATOM        20
            1   C8x C    27.2300  -18.6200
            2   C8y C    27.2300  -17.2200
            3   C8x C    26.0400  -16.5200
            4   C8x C    24.8500  -17.2200
            5   C8y C    24.8500  -18.6200
            6   C8x C    26.0400  -19.3200
            7   O7a O    23.5900  -19.3200
            8   C7a C    22.4000  -18.6200
            9   C1b C    21.1400  -19.3200
            10  N1c N    19.9500  -18.6200
            11  C1b C    18.7600  -19.3200
            12  C1a C    17.5000  -18.6200
            13  N1b N    28.4200  -16.5200
            14  C5a C    29.6800  -17.2200
            15  C1a C    30.8700  -16.5200
            16  O5a O    29.6800  -18.6200
            17  O6a O    22.4000  -17.2200
            18  C1b C    19.9500  -17.2200
            19  C1a C    18.7600  -16.5200
            20  X   Cl   34.5800  -17.9200
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17    8  17 2
            18   10  18 1
            19   18  19 1
///
ENTRY       D08435                      Drug
NAME        Propafenone (INN);
            Propafenon hexal (TN)
FORMULA     C21H27NO3
EXACT_MASS  341.1991
MOL_WEIGHT  341.444
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07381
            ATC code: C01BC03
            Chemical structure group: DG00200
            Product (DG00200): D00640<JP/US>
EFFICACY    Antiarrhythmic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 54063-53-5
            PubChem: 96025121
            ChEBI: 63619
            LigandBox: D08435
            NIKKAJI: J12.333A
ATOM        25
            1   C8y C    27.2300  -18.2700
            2   C8y C    27.2300  -19.6700
            3   O2a O    25.9700  -17.5700
            4   C8x C    28.4200  -17.5700
            5   C5a C    25.9700  -20.3700
            6   C8x C    28.4200  -20.3700
            7   C1b C    25.9700  -16.1700
            8   C8x C    29.6100  -18.2700
            9   C1b C    24.7800  -19.6700
            10  O5a O    25.9700  -21.7700
            11  C8x C    29.6100  -19.6700
            12  C1c C    24.7800  -15.4700
            13  C1b C    23.5900  -20.4400
            14  C1b C    23.5900  -16.1700
            15  O1a O    24.7800  -14.0700
            16  C8y C    22.4000  -19.7400
            17  N1b N    22.4000  -15.4700
            18  C8x C    22.4000  -18.3400
            19  C8x C    21.1400  -20.4400
            20  C1b C    21.1400  -16.2400
            21  C8x C    21.1400  -17.6400
            22  C8x C    19.9500  -19.7400
            23  C1b C    19.9500  -15.5400
            24  C8x C    19.9500  -18.3400
            25  C1a C    18.7600  -16.2400
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25    8  11 2
            26   22  24 1
///
ENTRY       D08436                      Drug
NAME        Propamidine isetionate;
            Golden eye drops (TN)
FORMULA     C17H20N4O2. (C2H6O4S)2
EXACT_MASS  564.156
MOL_WEIGHT  564.6296
REMARK      ATC code: D08AC03 S01AX15
            Chemical structure group: DG00424
EFFICACY    Antiprotozoal, Antiseptic, Disinfectant
COMMENT     Amidine
DBLINKS     CAS: 140-63-6
            PubChem: 96025122
            ChEBI: 87175
            LigandBox: D08436
ATOM        37
            1   C8x C     6.7200  -17.7800
            2   C8y C     6.7200  -16.3800
            3   C8x C     7.9100  -15.6800
            4   C8x C     9.1700  -16.3800
            5   C8y C     9.1700  -17.7800
            6   C8x C     7.9100  -18.4800
            7   O2a O    10.3600  -18.4800
            8   C1b C    11.6200  -17.7800
            9   C1b C    12.8100  -18.4800
            10  C1b C    14.0000  -17.7800
            11  O2a O    15.2600  -18.4800
            12  C8y C    16.4500  -17.7800
            13  C8x C    16.4500  -16.3800
            14  C8x C    17.6400  -15.6800
            15  C8y C    18.9000  -16.3800
            16  C8x C    18.9000  -17.7800
            17  C8x C    17.6400  -18.4800
            18  C2c C    20.1600  -15.6800
            19  N1a N    21.3500  -16.3800
            20  C2c C     5.5300  -15.6800
            21  N1a N     4.3400  -16.3800
            22  N2a N     5.5300  -14.2800
            23  N2a N    20.1600  -14.2800
            24  S4a S    29.1900  -16.5200
            25  O1d O    29.1900  -17.9200
            26  O1d O    29.1900  -15.1200
            27  O1d O    30.5900  -16.5200
            28  C1b C    27.7900  -16.5200
            29  C1b C    27.0900  -15.3300
            30  O1a O    25.6900  -15.3300
            31  S4a S    29.1900  -16.5200
            32  O1d O    29.1900  -17.9200
            33  O1d O    29.1900  -15.1200
            34  O1d O    30.5900  -16.5200
            35  C1b C    27.7900  -16.5200
            36  C1b C    27.0900  -15.3300
            37  O1a O    25.6900  -15.3300
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21    2  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 2
            25   24  25 2
            26   24  26 2
            27   24  27 1
            28   24  28 1
            29   28  29 1
            30   29  30 1
            31   31  32 2
            32   31  33 2
            33   31  34 1
            34   31  35 1
            35   35  36 1
            36   36  37 1
BRACKET     1    24.0100  -18.8300   24.0100  -13.7200
            1    32.2000  -13.7200   32.2000  -18.8300
            1  2
  ORIGINAL  1   24  25  26  27  28  29  30
  REPEAT    1   31  32  33  34  35  36  37
///
ENTRY       D08437                      Drug
NAME        Propetamphos (BAN);
            Seraphos
FORMULA     C10H20NO4PS
EXACT_MASS  281.0851
MOL_WEIGHT  281.3089
EFFICACY    Antiparasitic, Acetylcholinesterase inhibitor
COMMENT     organophosphate compound
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 31218-83-4
            PubChem: 96025123
            LigandBox: D08437
            NIKKAJI: J3.489D
ATOM        17
            1   P1a P    21.2922  -17.8657
            2   O2b O    22.5057  -17.1651
            3   C2c C    23.7192  -17.8657
            4   C2b C    24.9327  -17.1651
            5   C7a C    26.1462  -17.8657
            6   O7a O    27.3598  -17.1651
            7   C1c C    28.5733  -17.8657
            8   C1a C    29.7867  -17.1651
            9   C1a C    28.5733  -19.2670
            10  O6a O    26.1462  -19.2669
            11  C1a C    23.7192  -19.2668
            12  S0  S    20.0787  -18.5664
            13  O2b O    22.0026  -19.0735
            14  N1b N    20.5916  -16.6523
            15  C1b C    19.1905  -16.6523
            16  C1a C    18.4994  -15.4556
            17  C1a C    21.6400  -20.4270
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     5  10 2
            10    3  11 1
            11    1  12 2
            12    1  13 1
            13    1  14 1
            14   14  15 1
            15   15  16 1
            16   13  17 1
///
ENTRY       D08438                      Drug
NAME        Propicillin (BAN)
FORMULA     C18H22N2O5S
EXACT_MASS  378.1249
MOL_WEIGHT  378.4427
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01778  beta-Lactamase sensitive penicillin
REMARK      ATC code: J01CE03
            Chemical structure group: DG00536
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 551-27-9
            PubChem: 96025124
            LigandBox: D08438
            NIKKAJI: J188.400J
ATOM        26
            1   C1y C    26.1100  -17.1500
            2   C5x C    26.1100  -18.5500
            3   N1y N    27.5100  -18.5500
            4   C1y C    27.5100  -17.1500
            5   C1y C    28.8400  -18.9700
            6   C1z C    29.6800  -17.8500
            7   S2x S    28.8400  -16.7300
            8   C1a C    30.6600  -18.8300
            9   C1a C    30.6600  -16.8700
            10  C6a C    29.3300  -20.3000
            11  O6a O    30.7300  -20.3000
            12  O6a O    28.4900  -21.4900
            13  N1b N    24.8500  -16.4500
            14  C5a C    23.6600  -17.1500
            15  O5x O    24.8500  -19.2500
            16  O5a O    23.6600  -18.5500
            17  C1c C    22.4700  -16.4500
            18  O2a O    21.2800  -17.1500
            19  C8y C    20.0900  -16.4500
            20  C1b C    22.4700  -15.1200
            21  C8x C    20.0900  -15.0500
            22  C8x C    18.8300  -14.3500
            23  C8x C    17.6400  -15.0500
            24  C8x C    17.6400  -16.4500
            25  C8x C    18.8300  -17.1500
            26  C1a C    23.6600  -14.4200
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   20  26 1
///
ENTRY       D08439                      Drug
NAME        Propiomazine maleate;
            Propavan (TN)
FORMULA     C20H24N2OS. C4H4O4
EXACT_MASS  456.1719
MOL_WEIGHT  456.5545
REMARK      ATC code: N05CM06
            Chemical structure group: DG00924
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 3568-23-8
            PubChem: 96025125
            LigandBox: D08439
            NIKKAJI: J383.166C
ATOM        32
            1   C8y C    19.6700  -19.2500
            2   N1y N    18.4800  -18.5500
            3   C8y C    19.6700  -20.6500
            4   C8x C    20.8600  -18.5500
            5   C8y C    17.2200  -19.2500
            6   C1b C    18.4800  -17.1500
            7   S2x S    18.4800  -21.3500
            8   C8x C    20.8600  -21.3500
            9   C8y C    22.0500  -19.2500
            10  C8y C    17.2200  -20.6500
            11  C8x C    16.0300  -18.5500
            12  C1c C    19.6700  -16.4500
            13  C8x C    22.0500  -20.6500
            14  C5a C    23.2400  -18.5500
            15  C8x C    16.0300  -21.3500
            16  C8x C    14.8400  -19.2500
            17  N1c N    19.6700  -15.1200
            18  C1a C    20.8600  -17.1500
            19  C1b C    24.5000  -19.2500
            20  O5a O    23.2400  -17.1500
            21  C8x C    14.8400  -20.6500
            22  C1a C    18.4100  -14.2800
            23  C1a C    20.9300  -14.2800
            24  C1a C    25.6900  -18.5500
            25  C6a C    32.1300  -20.3000
            26  C2b C    31.5000  -19.1100
            27  O6a O    31.5700  -21.5600
            28  O6a O    33.5300  -20.3000
            29  C2b C    29.8900  -19.1100
            30  C6a C    29.1900  -20.3000
            31  O6a O    27.8600  -20.3000
            32  O6a O    29.8900  -21.5600
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1
            27   25  26 1
            28   25  27 1
            29   25  28 2
            30   26  29 2
            31   29  30 1
            32   30  31 1
            33   30  32 2
///
ENTRY       D08440                      Drug
NAME        Sodium propionate;
            Natriumpropionat [veterinary] (TN)
FORMULA     C3H5O2. Na
EXACT_MASS  96.0187
MOL_WEIGHT  96.0604
REMARK      ATC code: S01AX10
            Chemical structure group: DG01126
EFFICACY    Antifungal, Antiseptic
DBLINKS     CAS: 137-40-6
            PubChem: 96025126
            ChEBI: 132106
            LigandBox: D08440
            NIKKAJI: J4.430J
ATOM        6
            1   C6a C    23.5200  -18.2700
            2   C1b C    24.7100  -18.9700
            3   O6a O    22.3300  -18.9700 #-
            4   O6a O    23.5200  -16.8700
            5   C1a C    25.9700  -18.2700
            6   Z   Na   18.4100  -19.6700 #+
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       D08441                      Drug
NAME        Propiverine (INN)
FORMULA     C23H29NO3
EXACT_MASS  367.2147
MOL_WEIGHT  367.4813
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07852
            ATC code: G04BD06
            Chemical structure group: DG00479
            Product (DG00479): D01007<JP>
EFFICACY    Antipollakisuria, Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 60569-19-9
            PubChem: 96025127
            ChEBI: 8493
            LigandBox: D08441
            NIKKAJI: J128.608K
ATOM        27
            1   C1x C    19.3200  -19.3200
            2   N1y N    19.3200  -20.7200
            3   C1x C    20.5100  -21.4200
            4   C1x C    21.7700  -20.7200
            5   C1y C    21.7700  -19.3200
            6   C1x C    20.5100  -18.6200
            7   O7a O    22.9600  -18.6200
            8   C7a C    24.1500  -19.3200
            9   C1d C    25.4100  -18.6200
            10  C8y C    26.6000  -19.3200
            11  C8x C    27.7900  -18.6200
            12  C8x C    29.0500  -19.3200
            13  C8y C    25.4100  -17.2200
            14  C8x C    26.6000  -16.5200
            15  C8x C    26.6000  -15.1200
            16  C8x C    25.4100  -14.4200
            17  C8x C    24.1500  -15.1200
            18  C8x C    24.1500  -16.5200
            19  C8x C    26.6000  -20.7200
            20  C8x C    27.7900  -21.4200
            21  C8x C    29.0500  -20.7200
            22  O2a O    26.6000  -17.9200
            23  C1b C    27.7900  -17.2200
            24  C1b C    29.0500  -17.9200
            25  C1a C    30.2400  -17.2200
            26  O6a O    24.1500  -20.7200
            27  C1a C    18.1300  -21.4200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   10  19 2
            21   19  20 1
            22   20  21 2
            23   21  12 1
            24    9  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28    8  26 2
            29    2  27 1
///
ENTRY       D08442                      Drug
NAME        Propoxur (BAN);
            Bolfo (TN)
FORMULA     C11H15NO3
EXACT_MASS  209.1052
MOL_WEIGHT  209.2417
REMARK      Same as: C14334
EFFICACY    Insecticide, Antiparasitic, Acetylcholinesterase inhibitor
COMMENT     Carbamate
            veterinary medicine
TARGET      acetylcholinesterase (AChE) [KO:K01049]
DBLINKS     CAS: 114-26-1
            PubChem: 96025128
            ChEBI: 34938
            LigandBox: D08442
            NIKKAJI: J2.893B
ATOM        15
            1   C8y C    17.4163  -16.5091
            2   C8x C    17.4163  -19.3074
            3   C8x C    16.2270  -18.6079
            4   C8x C    16.2270  -17.2087
            5   O7a O    17.4163  -15.1099
            6   C7a C    16.2270  -14.4104
            7   N1b N    14.9678  -15.1099
            8   O6a O    16.2270  -13.0112
            9   C8x C    18.6056  -18.6079
            10  C8y C    18.6056  -17.2087
            11  O2a O    19.8648  -16.5791
            12  C1c C    21.0541  -17.2786
            13  C1a C    22.3134  -16.6490
            14  C1a C    21.0541  -18.7478
            15  C1a C    13.7805  -14.3981
BOND        15
            1     6   7 1
            2     2   3 2
            3     3   4 1
            4     4   1 2
            5     5   1 1
            6     1  10 1
            7     5   6 1
            8     9  10 2
            9     9   2 1
            10    6   8 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    7  15 1
///
ENTRY       D08443                      Drug
NAME        Propranolol (INN);
            Propranolol (TN)
FORMULA     C16H21NO2
EXACT_MASS  259.1572
MOL_WEIGHT  259.3434
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07407
            ATC code: C07AA05
            Chemical structure group: DG00305
            Product (DG00305): D00483<JP/US>
EFFICACY    Antiarrhythmic, Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Class II antiarrhythmic agent
            Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP1A2 [HSA:1544], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 525-66-6
            PubChem: 96025129
            ChEBI: 8499
            LigandBox: D08443
            NIKKAJI: J6.653B
ATOM        19
            1   C8y C    21.0700  -18.9700
            2   C8y C    22.3300  -18.2700
            3   C8y C    21.0700  -20.3700
            4   C8x C    19.8800  -18.2700
            5   O2a O    22.3300  -16.8700
            6   C8x C    23.5200  -18.9700
            7   C8x C    22.2600  -21.0700
            8   C8x C    19.8800  -21.0700
            9   C8x C    18.6900  -18.9700
            10  C1b C    23.5200  -16.1700
            11  C8x C    23.5200  -20.3700
            12  C8x C    18.6900  -20.3700
            13  C1c C    24.7100  -16.8700
            14  C1b C    25.9700  -16.1700
            15  O1a O    24.7100  -18.2700
            16  N1b N    27.1600  -16.8700
            17  C1c C    28.3500  -16.1700
            18  C1a C    29.6100  -16.8700
            19  C1a C    28.3500  -14.7700
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19    7  11 2
            20    9  12 1
///
ENTRY       D08444                      Drug
NAME        Propylhexedrine hydrochloride;
            Eventin (TN)
FORMULA     C10H21N. HCl
EXACT_MASS  191.1441
MOL_WEIGHT  191.7414
REMARK      Chemical structure group: DG01919
EFFICACY    Sympathomimetic
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 6192-95-6
            PubChem: 96025130
            LigandBox: D08444
ATOM        12
            1   C1x C    20.5100  -17.2900
            2   C1x C    20.5100  -18.6900
            3   C1x C    21.7700  -19.3900
            4   C1x C    22.9600  -18.6900
            5   C1y C    22.9600  -17.2900
            6   C1x C    21.7700  -16.5900
            7   C1b C    24.2200  -16.5200
            8   C1c C    25.4100  -17.2200
            9   N1b N    26.6000  -16.5900
            10  C1a C    25.4100  -18.6900
            11  C1a C    27.7900  -17.2200
            12  X   Cl   31.6400  -18.0600
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
///
ENTRY       D08445                      Drug
NAME        Protamine hydrochloride (BAN);
            Protamine (TN)
REMARK      ATC code: V03AB14
            Chemical structure group: DG01154
            Product (DG01154): D02224<JP/US>
EFFICACY    Neutralizer (heparin)
INTERACTION  
DBLINKS     PubChem: 96025131
///
ENTRY       D08446                      Drug
NAME        Prothipendyl hydrochloride;
            Dominal (TN)
FORMULA     C16H19N3S. HCl
EXACT_MASS  321.1066
MOL_WEIGHT  321.8681
REMARK      ATC code: N05AX07
            Chemical structure group: DG00904
EFFICACY    Neuroleptic
COMMENT     Azaphenothiazine derivative
INTERACTION  
DBLINKS     CAS: 1225-65-6
            PubChem: 96025132
            LigandBox: D08446
            NIKKAJI: J349.694E
ATOM        21
            1   C8x C    19.9500  -19.0400
            2   C8x C    19.9500  -20.4400
            3   C8x C    21.2100  -21.1400
            4   C8y C    22.4000  -20.4400
            5   C8y C    22.4000  -19.0400
            6   C8x C    21.2100  -18.3400
            7   S2x S    23.5900  -21.1400
            8   C8y C    24.8500  -20.4400
            9   C8y C    24.8500  -19.0400
            10  N4y N    23.5900  -18.3400
            11  C8x C    26.0400  -21.1400
            12  C8x C    27.3000  -20.4400
            13  C8x C    27.3000  -19.0400
            14  N5x N    26.0400  -18.3400
            15  C1b C    23.5900  -16.8700
            16  C1b C    24.8500  -16.1700
            17  C1b C    26.0400  -16.8700
            18  N1c N    27.2300  -16.2400
            19  C1a C    28.4200  -16.8700
            20  C1a C    27.2300  -14.7700
            21  X   Cl   31.5700  -19.4600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       D08447                      Drug
NAME        Protriptyline (INN)
FORMULA     C19H21N
EXACT_MASS  263.1674
MOL_WEIGHT  263.3767
CLASS       Neuropsychiatric agent
             DG01730  Non-selective monoamine reuptake inhibitor
             DG01728  Tricyclic antidepressant
REMARK      Same as: C07408
            ATC code: N06AA11
            Chemical structure group: DG00936
            Product (DG00936): D00484<US>
EFFICACY    Antidepressant
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 438-60-8
            PubChem: 96025133
            ChEBI: 8597
            LigandBox: D08447
            NIKKAJI: J5.739H
ATOM        20
            1   C2x C    22.9600  -20.5800
            2   C8y C    22.1200  -19.4600
            3   C8y C    22.4700  -18.0600
            4   C1y C    23.7300  -17.5000
            5   C2x C    24.3600  -20.5800
            6   C8y C    24.9200  -18.0600
            7   C8y C    25.2700  -19.5300
            8   C8x C    21.4200  -17.0800
            9   C8x C    20.0900  -17.5000
            10  C8x C    19.7400  -18.9000
            11  C8x C    20.7900  -19.8800
            12  C8x C    26.6000  -19.9500
            13  C8x C    27.5800  -19.0400
            14  C8x C    27.3000  -17.5700
            15  C8x C    25.9700  -17.1500
            16  C1b C    23.7300  -16.1000
            17  C1b C    24.9200  -15.4000
            18  C1b C    26.1100  -16.1000
            19  N1b N    27.3700  -15.3300
            20  C1a C    28.5600  -16.1000
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       D08448                      Drug
NAME        Proxymetacaine (INN);
            Proparacaine
FORMULA     C16H26N2O3
EXACT_MASS  294.1943
MOL_WEIGHT  294.3892
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
REMARK      Same as: C07383
            ATC code: S01HA04
            Chemical structure group: DG01145
            Product (DG01145): D02098<US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 499-67-2
            PubChem: 96025134
            ChEBI: 8485
            LigandBox: D08448
            NIKKAJI: J6.177H
ATOM        21
            1   C8y C    23.5200  -17.5700
            2   C8x C    22.3300  -18.2700
            3   C8x C    23.5200  -16.1700
            4   C7a C    24.7800  -18.3400
            5   C8y C    21.1400  -17.5700
            6   C8x C    22.3300  -15.4700
            7   O7a O    25.9700  -17.6400
            8   O6a O    24.7800  -19.7400
            9   C8y C    21.1400  -16.1700
            10  N1a N    19.8800  -18.2700
            11  C1b C    27.1600  -18.3400
            12  O2a O    19.8800  -15.4700
            13  C1b C    28.4200  -17.6400
            14  C1b C    18.6900  -16.1700
            15  N1c N    29.6100  -18.3400
            16  C1b C    17.5000  -15.4700
            17  C1b C    30.8000  -17.6400
            18  C1b C    29.6100  -19.7400
            19  C1a C    16.3100  -16.1700
            20  C1a C    31.9900  -18.3400
            21  C1a C    30.8000  -20.4400
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   9 2
///
ENTRY       D08449                      Drug
NAME        Pseudoephedrine (INN);
            Neodurasina (TN);
            Acunaso (TN)
FORMULA     C10H15NO
EXACT_MASS  165.1154
MOL_WEIGHT  165.2322
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      Same as: C02765
            ATC code: R01BA02
            Chemical structure group: DG01042
            Product (mixture): D11647<US>
EFFICACY    Vasoconstrictor, Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 90-82-4
            PubChem: 96025135
            ChEBI: 51209
            LigandBox: D08449
            NIKKAJI: J10.171K
ATOM        12
            1   C8x C    24.0100  -21.1400
            2   C8x C    24.0100  -22.5400
            3   C8x C    25.2000  -23.2400
            4   C8x C    26.3900  -22.5400
            5   C8y C    26.3900  -21.1400
            6   C8x C    25.2000  -20.4400
            7   C1c C    27.6500  -20.4400
            8   C1c C    28.8400  -21.1400
            9   O1a O    27.6500  -19.0400
            10  N1b N    30.0300  -20.4400
            11  C1a C    28.8400  -22.5400
            12  C1a C    31.2200  -21.1400
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1 #Down
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
///
ENTRY       D08450                      Drug
NAME        Psoralene (DCF);
            Psoralen;
            Manaderm (TN)
FORMULA     C11H6O3
EXACT_MASS  186.0317
MOL_WEIGHT  186.1635
REMARK      Same as: C09305
EFFICACY    Pigmentation agent
COMMENT     melanization
            allelochemical
DBLINKS     CAS: 66-97-7
            PubChem: 96025136
            ChEBI: 27616
            LigandBox: D08450
            NIKKAJI: J2.363I
ATOM        14
            1   C8y C    24.7100  -21.4900
            2   C8x C    24.7100  -22.8900
            3   C8x C    25.9000  -23.5900
            4   C8y C    27.1600  -22.8900
            5   C8y C    27.1600  -21.4900
            6   O7x O    25.9000  -20.7900
            7   C8x C    28.3500  -23.5900
            8   C8y C    29.5400  -22.8900
            9   C8y C    29.5400  -21.4900
            10  C8x C    28.3500  -20.7900
            11  C8x C    30.8700  -23.3100
            12  C8x C    31.7100  -22.1900
            13  O2x O    30.8700  -21.0700
            14  O6a O    23.5200  -20.7900
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    1  14 2
///
ENTRY       D08451                      Drug
NAME        Pyrantel (INN);
            Konvermex (TN)
FORMULA     C11H14N2S
EXACT_MASS  206.0878
MOL_WEIGHT  206.3073
REMARK      Same as: C07409
            ATC code: P02CC01
            Chemical structure group: DG01025
            Product (DG01025): D00486<JP>
EFFICACY    Anthelmintic
COMMENT     Tetrahydropyrimidine derivative
DBLINKS     CAS: 15686-83-6
            PubChem: 96025137
            ChEBI: 8654
            LigandBox: D08451
            NIKKAJI: J15.629I
ATOM        14
            1   C2y C    22.4700  -18.2000
            2   C2b C    23.7300  -17.5000
            3   N1y N    22.4700  -19.6000
            4   N2x N    21.2800  -17.5000
            5   C2b C    24.9200  -18.2000
            6   C1x C    21.2800  -20.3000
            7   C1a C    23.7300  -20.3000
            8   C1x C    20.0900  -18.2000
            9   C8y C    26.1100  -17.5000
            10  C1x C    20.0900  -19.6000
            11  C8x C    26.1100  -16.0300
            12  S2x S    27.4400  -17.9200
            13  C8x C    27.4400  -15.6100
            14  C8x C    28.2800  -16.7300
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  10 1
            15   13  14 2
///
ENTRY       D08452                      Drug
NAME        Pyrethrin I;
            Bubil (TN)
FORMULA     C21H28O3
EXACT_MASS  328.2038
MOL_WEIGHT  328.4452
REMARK      Same as: C07594
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 121-21-1
            PubChem: 96025138
            ChEBI: 27815
            LigandBox: D08452
ATOM        24
            1   C1y C    20.1600  -19.6700
            2   C1y C    21.5600  -19.6700
            3   C1z C    20.8600  -18.4100
            4   C2b C    18.9000  -18.9700
            5   C7a C    22.7500  -18.9700
            6   C1a C    20.1600  -17.2200
            7   C1a C    21.5600  -17.2200
            8   C2c C    17.7100  -19.6700
            9   O7a O    23.9400  -19.6700
            10  O6a O    22.7500  -17.5700
            11  C1a C    17.7100  -21.0700
            12  C1a C    16.5200  -18.9700
            13  C1y C    25.2000  -18.9700
            14  C2y C    26.6000  -18.9700
            15  C1x C    24.7800  -17.6400
            16  C2y C    27.0200  -17.6400
            17  C1a C    27.3700  -20.0900
            18  C5x C    25.9000  -16.8000
            19  C1b C    28.2100  -16.9400
            20  O5x O    25.9000  -15.4000
            21  C2b C    29.4000  -17.6400
            22  C2b C    30.6600  -16.9400
            23  C2b C    30.6600  -15.5400
            24  C2a C    31.8500  -14.8400
BOND        25
            1     2   5 1 #Down
            2     3   6 1
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     5  10 2
            7     8  11 1
            8     8  12 1
            9    13   9 1 #Up
            10   13  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 2
            17   19  21 1
            18   21  22 2
            19    2   3 1
            20   16  18 1
            21    1   2 1
            22    1   3 1
            23    1   4 1 #Up
            24   22  23 1
            25   23  24 2
///
ENTRY       D08453                      Drug
NAME        Pargyline (INN)
FORMULA     C11H13N
EXACT_MASS  159.1048
MOL_WEIGHT  159.2276
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Same as: C07414
            ATC code: C02KC01
            Chemical structure group: DG00264
EFFICACY    Antidepressant, Antihypertensive, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 555-57-7
            PubChem: 96025139
            ChEBI: 7930
            LigandBox: D08453
            NIKKAJI: J6.471H
ATOM        12
            1   C8y C    24.5000  -17.6400
            2   C1b C    25.6900  -16.9400
            3   C8x C    24.5000  -19.0400
            4   C8x C    23.3100  -16.9400
            5   N1c N    26.9500  -17.6400
            6   C8x C    23.3100  -19.7400
            7   C8x C    22.1200  -17.6400
            8   C1b C    28.1400  -16.9400
            9   C1a C    26.9500  -19.0400
            10  C8x C    22.1200  -19.0400
            11  C3b C    29.3300  -17.6400
            12  C3a C    30.5900  -18.3400
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 3
            12    7  10 2
///
ENTRY       D08454                      Drug
NAME        Pyridoxine (INN);
            Vitamin B6 (TN)
FORMULA     C8H11NO3
EXACT_MASS  169.0739
MOL_WEIGHT  169.1778
REMARK      Same as: C00314
            ATC code: A11HA02
            Chemical structure group: DG00128
            Product (DG00128): D02179<JP/US>
EFFICACY    Supplement (vitamin B6)
INTERACTION  
DBLINKS     CAS: 65-23-6
            PubChem: 96025140
            ChEBI: 16709
            PDB-CCD: UEG
            LigandBox: D08454
            NIKKAJI: J2.356F
ATOM        12
            1   C8y C    23.5200  -17.5700
            2   C8y C    24.7800  -18.2700
            3   C8y C    22.3300  -18.2700
            4   C1b C    23.5200  -16.1700
            5   C8x C    24.7800  -19.6700
            6   C1b C    25.9700  -17.5700
            7   C8y C    22.3300  -19.6700
            8   O1a O    21.1400  -17.5700
            9   O1a O    24.7100  -15.4700
            10  N5x N    23.5200  -20.3700
            11  O1a O    27.1600  -18.2700
            12  C1a C    21.1400  -20.3700
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
///
ENTRY       D08455                      Drug
NAME        Pyriproxyfen;
            Cyclio [veterinary] (TN)
FORMULA     C20H19NO3
EXACT_MASS  321.1365
MOL_WEIGHT  321.3698
REMARK      Same as: C18605
EFFICACY    Antiparasitic
COMMENT     veterinary medicine
            Juvenile hormone mimic
            Larval growth inhibitor
DBLINKS     CAS: 95737-68-1
            PubChem: 96025141
            ChEBI: 39260
            LigandBox: D08455
            NIKKAJI: J227.495G
ATOM        24
            1   C8x C    11.4100  -18.5500
            2   C8x C    11.4100  -19.9500
            3   C8x C    12.6224  -20.6500
            4   C8x C    13.8349  -19.9500
            5   C8y C    13.8349  -18.5500
            6   N5x N    12.6224  -17.8500
            7   O2a O    15.0724  -17.8500
            8   C1c C    16.2849  -18.5500
            9   C1b C    17.4973  -17.8500
            10  O2a O    18.7097  -18.5500
            11  C8y C    19.9222  -17.8500
            12  C8x C    21.1553  -18.5622
            13  C8x C    22.3679  -17.8624
            14  C8y C    22.3681  -16.4624
            15  C8x C    21.1350  -15.7502
            16  C8x C    19.9224  -16.4500
            17  O2a O    23.6099  -15.7456
            18  C8y C    24.8091  -16.4383
            19  C8x C    24.8091  -17.8497
            20  C8x C    26.0215  -18.5497
            21  C8x C    27.2340  -17.8497
            22  C8x C    27.2340  -16.4383
            23  C8x C    26.0216  -15.7383
            24  C1a C    16.2849  -19.9498
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    8  24 1
///
ENTRY       D08456                      Drug
NAME        Quetiapine (INN);
            Norsic (TN)
FORMULA     C21H25N3O2S
EXACT_MASS  383.1667
MOL_WEIGHT  383.5071
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07397
            ATC code: N05AH04
            Chemical structure group: DG00899
            Product (DG00899): D00458<JP/US>
EFFICACY    Antipsychotic, Neuroleptic
COMMENT     Multi-acting-receptor-targeting-antipsychotics (MARTA)
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 111974-69-7
            PubChem: 96025142
            ChEBI: 8707
            LigandBox: D08456
            NIKKAJI: J386.371I
ATOM        27
            1   C8y C    20.0900  -19.3900
            2   N2x N    19.2500  -20.5100
            3   C2y C    17.8500  -20.5100
            4   C8y C    16.9400  -19.4600
            5   C8y C    19.8100  -18.0600
            6   C8y C    17.2200  -18.0600
            7   S2x S    18.4800  -17.4300
            8   C8x C    16.1700  -17.1500
            9   C8x C    14.8400  -17.5700
            10  C8x C    14.5600  -18.9700
            11  C8x C    15.6100  -19.8800
            12  C8x C    21.4900  -19.8100
            13  C8x C    22.4700  -18.8300
            14  C8x C    22.1200  -17.4300
            15  C8x C    20.7900  -17.0800
            16  N1y N    17.2200  -21.7700
            17  C1x C    15.8900  -21.9100
            18  C1x C    15.2600  -23.1700
            19  N1y N    16.1000  -24.3600
            20  C1x C    17.4300  -24.2200
            21  C1x C    18.0600  -22.9600
            22  C1b C    15.5219  -25.6351
            23  C1b C    14.1481  -25.6299
            24  O2a O    13.4464  -24.4039
            25  C1b C    12.0404  -24.3985
            26  C1b C    11.3584  -23.2071
            27  O1a O     9.9405  -23.2714
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       D08457                      Drug
NAME        Quinagolide hydrochloride (BAN);
            Norprolac (TN)
FORMULA     C20H33N3O3S. HCl
EXACT_MASS  431.2009
MOL_WEIGHT  432.0203
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01964  Ergot alkaloid
REMARK      ATC code: G02CB04
            Chemical structure group: DG00454
EFFICACY    Antihyperprolactinemia, Dopamine D2 receptor agonist
COMMENT     Prolactin inhibitor
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 94424-50-7
            PubChem: 96025143
            LigandBox: D08457
ATOM        28
            1   C8x C    18.2000  -17.5700
            2   C8x C    18.2000  -18.9700
            3   C8x C    19.4600  -19.6700
            4   C8y C    20.6500  -18.9700
            5   C8y C    20.6500  -17.5700
            6   C8y C    19.4600  -16.8700
            7   C1x C    21.8400  -19.6700
            8   C1y C    23.1000  -18.9700
            9   C1y C    23.1000  -17.5700
            10  C1x C    21.8400  -16.8700
            11  N1y N    24.2900  -19.6700
            12  C1x C    25.4800  -18.9700
            13  C1y C    25.4800  -17.5700
            14  C1x C    24.2900  -16.8700
            15  O1a O    19.4600  -15.5400
            16  C1b C    24.2900  -21.0700
            17  C1b C    25.4800  -21.8400
            18  C1a C    26.7400  -21.1400
            19  N1b N    26.6700  -16.8700
            20  S4a S    26.6700  -15.5400
            21  N1c N    28.0700  -15.4700
            22  C1b C    28.7700  -16.7300
            23  C1b C    28.7700  -14.2800
            24  C1a C    30.1700  -14.2800
            25  C1a C    30.1700  -16.7300
            26  O3c O    26.6700  -14.0000
            27  O3c O    25.2700  -15.4700
            28  X   Cl   32.4100  -19.8800
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   23  24 1
            26   22  25 1
            27   20  26 2
            28   20  27 2
            29   13  19 1 #Down
///
ENTRY       D08458                      Drug
NAME        Quinidine (BAN);
            Kinidin (TN)
FORMULA     C20H24N2O2
EXACT_MASS  324.1838
MOL_WEIGHT  324.4168
SOURCE      Cinchona calisaya [TAX:153742], Cinchona succirubra, Cinchona calisaya
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      Same as: C06527
            ATC code: C01BA01
            Chemical structure group: DG00192
            Product (DG00192): D00642<US> D02272<JP/US>
EFFICACY    Antiarrhythmic, Antimalarial, Sodium channel blocker
COMMENT     Cinchona lkaloid
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 56-54-2
            PubChem: 96025144
            ChEBI: 182417 28593
            PDB-CCD: QDN
            LigandBox: D08458
            NIKKAJI: J4.570E
ATOM        24
            1   C8y C    25.2071  -26.8235
            2   C8y C    26.4637  -26.1254
            3   C8y C    25.2071  -28.2197
            4   C8x C    24.0203  -26.1254
            5   C1c C    26.4637  -24.7292
            6   C8x C    27.6505  -26.8235
            7   C8x C    24.0203  -28.9178
            8   N5x N    26.3939  -28.9178
            9   C8y C    22.7637  -26.8235
            10  C1y C    27.6505  -24.0311
            11  O1a O    25.2071  -24.0311
            12  C8x C    27.6505  -28.2197
            13  C8x C    22.7637  -28.2197
            14  O2a O    21.5769  -26.1254
            15  N1y N    29.1165  -23.1235
            16  C1x C    26.9524  -22.9839
            17  C1a C    21.5769  -24.7292
            18  C1x C    29.1165  -21.8669
            19  C1x C    30.5825  -23.9613
            20  C1y C    28.3486  -22.1462
            21  C1y C    28.3486  -21.1688
            22  C1x C    29.8844  -22.8443
            23  C2b C    27.7901  -19.8424
            24  C2a C    28.6976  -18.7254
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 1
            26   20  21 1
            27   20  22 1
///
ENTRY       D08459                      Drug
NAME        Quinidine phenylethylbarbiturate;
            Quinidine 5-ethyl 5-phenyl barbiturate;
            Natisedine (TN)
FORMULA     C20H24N2O2. C12H12N2O3
EXACT_MASS  556.2686
MOL_WEIGHT  556.652
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01649  Class Ia antiarrhythmic agent
REMARK      ATC code: C01BA01
            Chemical structure group: DG00192
            Product (DG00192): D00642<US> D02272<JP/US>
EFFICACY    Antiarrhythmic, Antimalarial, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION  
DBLINKS     CAS: 1400-48-2
            PubChem: 96025145
            LigandBox: D08459
ATOM        41
            1   C1z C    27.8054  -23.3458
            2   C8y C    28.9932  -22.6471
            3   C5x C    26.5478  -22.6471
            4   C5x C    27.8054  -24.7432
            5   C1b C    28.9932  -24.0445
            6   C8x C    30.1810  -23.2759
            7   C8x C    28.9932  -21.2497
            8   N1x N    25.3600  -23.3458
            9   O5x O    26.5478  -21.2497
            10  N1x N    26.5478  -25.4419
            11  O5x O    28.9932  -25.4419
            12  C1a C    30.3906  -24.0445
            13  C8x C    31.4386  -22.5772
            14  C8x C    30.1810  -20.4811
            15  C5x C    25.3600  -24.7432
            16  C8x C    31.4386  -21.1798
            17  O5x O    24.1722  -25.4419
            18  C8y C    17.6045  -25.9310
            19  C8y C    18.8621  -25.2323
            20  C8y C    17.6045  -27.3283
            21  C8x C    16.4167  -25.2323
            22  C1c C    18.8621  -23.8349
            23  C8x C    20.0499  -25.9310
            24  C8x C    16.4167  -28.0270
            25  N5x N    18.7923  -28.0270
            26  C8y C    15.1590  -25.9310
            27  C1y C    20.0499  -23.1362
            28  O1a O    17.6045  -23.1362
            29  C8x C    20.0499  -27.3283
            30  C8x C    15.1590  -27.3283
            31  O2a O    13.9713  -25.2323
            32  N1y N    21.5172  -22.2279
            33  C1x C    19.3512  -22.0881
            34  C1a C    13.9713  -23.8349
            35  C1x C    21.5172  -20.9702
            36  C1x C    22.9844  -23.0663
            37  C1y C    20.7486  -21.2497
            38  C1y C    20.7486  -20.2715
            39  C1x C    22.2857  -21.9484
            40  C2b C    20.1896  -18.9440
            41  C2a C    21.0979  -17.8261
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1
            19   18  19 1
            20   18  20 1
            21   18  21 2
            22   19  22 1
            23   19  23 2
            24   20  24 2
            25   20  25 1
            26   21  26 1
            27   22  27 1
            28   22  28 1 #Down
            29   23  29 1
            30   24  30 1
            31   26  31 1
            32   27  32 1
            33   27  33 1
            34   31  34 1
            35   32  35 1
            36   32  36 1
            37   33  37 1
            38   35  38 1
            39   36  39 1
            40   38  40 1 #Up
            41   40  41 2
            42   25  29 2
            43   26  30 2
            44   37  38 1
            45   37  39 1
///
ENTRY       D08460                      Drug
NAME        Quinine (BAN);
            Kinder Quinina (TN)
FORMULA     C20H24N2O2
EXACT_MASS  324.1838
MOL_WEIGHT  324.4168
SOURCE      Cinchona [TAX:43462], Cinchona calisaya [TAX:153742], Cinchona succirubra, Cinchona calisaya
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C06526
            ATC code: P01BC01
            Chemical structure group: DG01019
            Product (DG01019): D02262<US>
EFFICACY    Antimalarial
COMMENT     Methanolquinoline
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 130-95-0
            PubChem: 96025146
            ChEBI: 15854
            PDB-CCD: QI9
            LigandBox: D08460
            NIKKAJI: J5.555G
ATOM        24
            1   C8y C    25.1988  -26.8161
            2   C8y C    26.4550  -26.1182
            3   C8y C    25.1988  -28.2118
            4   C8x C    24.0125  -26.1182
            5   C1c C    26.4550  -24.7225
            6   C8x C    27.6414  -26.8161
            7   C8x C    24.0125  -28.9097
            8   N5x N    26.3852  -28.9097
            9   C8y C    22.8261  -26.8161
            10  C1y C    27.6414  -24.0246
            11  O1a O    25.1988  -24.0246
            12  C8x C    27.6414  -28.2118
            13  C8x C    22.8261  -28.2118
            14  O2a O    21.5699  -26.1182
            15  N1y N    29.1069  -23.1174
            16  C1x C    26.9435  -22.9778
            17  C1a C    21.5699  -24.7225
            18  C1x C    29.1069  -21.9310
            19  C1x C    30.5724  -23.9548
            20  C1y C    28.3392  -22.1404
            21  C1y C    28.3392  -21.1634
            22  C1x C    29.8745  -22.8383
            23  C2b C    27.7809  -19.8374
            24  C2a C    28.6882  -18.7208
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 1
            26   20  21 1
            27   20  22 1
///
ENTRY       D08461                      Drug
NAME        Quinine dihydrochloride;
            Quinine (TN)
FORMULA     C20H24N2O2. 2HCl
EXACT_MASS  396.1371
MOL_WEIGHT  397.3386
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: P01BC01
            Chemical structure group: DG01019
            Product (DG01019): D02262<US>
EFFICACY    Antimalarial
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 60-93-5
            PubChem: 96025147
            LigandBox: D08461
            NIKKAJI: J383.139F
ATOM        26
            1   C8y C    19.5300  -25.9000
            2   C8y C    20.7900  -25.2000
            3   C8y C    19.5300  -27.3000
            4   C8x C    18.3400  -25.2000
            5   C1c C    20.7900  -23.8000
            6   C8x C    21.9800  -25.9000
            7   C8x C    18.3400  -28.0000
            8   N5x N    20.7200  -28.0000
            9   C8y C    17.1500  -25.9000
            10  C1y C    21.9800  -23.1000
            11  O1a O    19.5300  -23.1000
            12  C8x C    21.9800  -27.3000
            13  C8x C    17.1500  -27.3000
            14  O2a O    15.8900  -25.2000
            15  N1y N    23.4500  -22.1900
            16  C1x C    21.2800  -22.0500
            17  C1a C    15.8900  -23.8000
            18  C1x C    23.4500  -21.0000
            19  C1x C    24.9200  -23.0300
            20  C1y C    22.6800  -21.2100
            21  C1y C    22.6800  -20.2300
            22  C1x C    24.2200  -21.9100
            23  C2b C    22.1200  -18.9000
            24  C2a C    23.0300  -17.7800
            25  X   Cl   28.1400  -25.0600
            26  X   Cl   28.1400  -25.0600
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 2
            26   20  21 1
            27   20  22 1
BRACKET     1    26.8100  -25.6900   26.8100  -24.1500
            1    28.7700  -24.1500   28.7700  -25.6900
            1  2
  ORIGINAL  1   26
  REPEAT    1   27
///
ENTRY       D08462                      Drug
NAME        Quinisocaine (INN);
            Dimethisoquin
FORMULA     C17H24N2O
EXACT_MASS  272.1889
MOL_WEIGHT  272.3853
REMARK      ATC code: D04AB05
            Chemical structure group: DG00393
EFFICACY    Anesthetic (topical), Antipruritic
DBLINKS     CAS: 86-80-6
            PubChem: 96025148
            LigandBox: D08462
            NIKKAJI: J4.266H
ATOM        20
            1   C8y C    21.2100  -19.6000
            2   C8x C    21.2100  -18.2000
            3   C8y C    22.4000  -17.5000
            4   C8y C    23.6600  -18.2700
            5   C8y C    23.6600  -19.6700
            6   N5x N    22.4000  -20.3700
            7   C8x C    22.4000  -16.1000
            8   C8x C    23.6600  -15.4700
            9   C8x C    24.8500  -16.1700
            10  C8x C    24.8500  -17.5700
            11  O2a O    24.8500  -20.3700
            12  C1b C    26.0400  -19.6700
            13  C1b C    20.0200  -20.3000
            14  C1b C    18.8300  -19.6000
            15  C1b C    17.6400  -20.3000
            16  C1b C    27.3000  -20.3700
            17  N1c N    28.4900  -19.6700
            18  C1a C    29.6800  -20.3700
            19  C1a C    28.4900  -18.2700
            20  C1a C    16.3800  -19.6000
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12    5  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   15  20 1
///
ENTRY       D08463                      Drug
NAME        Rabeprazole (INN);
            Eraloc (TN)
FORMULA     C18H21N3O3S
EXACT_MASS  359.1304
MOL_WEIGHT  359.4426
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07864
            ATC code: A02BC04
            Chemical structure group: DG00022
            Product (DG00022): D00724<JP/US>
            Product (mixture): D10519<JP>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 117976-89-3
            PubChem: 96025149
            ChEBI: 8768
            LigandBox: D08463
            NIKKAJI: J395.966J
ATOM        25
            1   C8x C    16.8700  -17.6400
            2   C8x C    16.8700  -19.0400
            3   C8x C    18.0600  -19.7400
            4   C8y C    19.2500  -19.0400
            5   C8y C    19.2500  -17.6400
            6   C8x C    18.0600  -16.9400
            7   N5x N    20.5800  -19.4600
            8   C8y C    21.4200  -18.3400
            9   N4x N    20.5800  -17.2200
            10  S4a S    22.8200  -18.3400
            11  C1b C    23.5200  -19.6000
            12  O3c O    23.5200  -17.1500
            13  C8y C    24.9200  -19.6000
            14  C8y C    25.6200  -20.7900
            15  C8y C    27.0200  -20.7900
            16  C8x C    27.7200  -19.5300
            17  C8x C    27.0200  -18.3400
            18  N5x N    25.6200  -18.3400
            19  C1a C    24.9200  -21.9800
            20  O2a O    27.7200  -21.9800
            21  C1b C    29.1200  -21.9800
            22  C1b C    29.8200  -23.1700
            23  C1b C    31.2200  -23.1700
            24  O2a O    31.9200  -24.3600
            25  C1a C    33.3200  -24.3600
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
///
ENTRY       D08464                      Drug
NAME        Racecadotril (INN);
            Tiorfan (TN);
            Hidrasec (TN)
FORMULA     C21H23NO4S
EXACT_MASS  385.1348
MOL_WEIGHT  385.4766
REMARK      ATC code: A07XA04
EFFICACY    Antidiarrheal, Enkephalinase inhibitor
COMMENT     See Ecadotril [DR:D03929]
TARGET      MME (CD10) [HSA:4311] [KO:K01389]
DBLINKS     CAS: 81110-73-8
            PubChem: 96025150
            LigandBox: D08464
ATOM        27
            1   C8x C    10.7800  -15.5400
            2   C8x C    10.7800  -16.9400
            3   C8x C    12.0400  -17.6400
            4   C8x C    13.2300  -16.9400
            5   C8y C    13.2300  -15.5400
            6   C8x C    12.0400  -14.8400
            7   C1c C    15.6100  -15.5400
            8   C1b C    14.3500  -14.8400
            9   N1b N    18.0600  -15.5400
            10  C5a C    16.8000  -14.8400
            11  O5a O    16.8000  -13.4400
            12  C1b C    19.2500  -14.8400
            13  C7a C    20.4400  -15.5400
            14  O7a O    21.6300  -14.8400
            15  O6a O    20.4400  -16.9400
            16  C1b C    22.8200  -15.5400
            17  C8y C    24.0100  -14.8400
            18  C8x C    25.2000  -15.5400
            19  C8x C    26.4600  -14.8400
            20  C8x C    26.4600  -13.4400
            21  C8x C    25.2700  -12.7400
            22  C8x C    24.0100  -13.4400
            23  C1b C    15.6100  -16.9400
            24  O5a O    15.6100  -19.6700
            25  S2a S    16.8166  -17.6500
            26  C5a C    16.8051  -19.0400
            27  C1a C    17.9971  -19.7659
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     5   8 1
            9     9  10 1
            10    7  10 1
            11   10  11 2
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24    7  23 1
            25   23  25 1
            26   25  26 1
            27   26  24 2
            28   26  27 1
///
ENTRY       D08465                      Drug
NAME        Raloxifene (INN);
            Eviden (TN);
            Raxeto (TN)
FORMULA     C28H27NO4S
EXACT_MASS  473.1661
MOL_WEIGHT  473.5833
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Same as: C07228
            ATC code: G03XC01
            Chemical structure group: DG00476
            Product (DG00476): D02217<JP/US> D10606<JP>
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Benzothiophene derivative
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 84449-90-1
            PubChem: 96025151
            ChEBI: 8772
            PDB-CCD: RAL
            LigandBox: D08465
            NIKKAJI: J22.982B
ATOM        34
            1   C8y C    18.6200  -17.5000
            2   C8x C    18.6200  -18.9000
            3   C8x C    19.8100  -19.6000
            4   C8y C    21.0700  -18.9000
            5   C8x C    21.0700  -17.5000
            6   C8x C    19.8100  -16.8000
            7   C5a C    17.4300  -16.8000
            8   C8y C    16.2400  -17.5000
            9   O5a O    17.4300  -15.4000
            10  O2a O    22.2600  -19.6000
            11  C1b C    23.4500  -18.9000
            12  C1b C    24.6400  -19.6000
            13  N1y N    25.8300  -18.9000
            14  C1x C    27.0900  -19.6000
            15  C1x C    28.3500  -18.9000
            16  C1x C    28.3500  -17.5000
            17  C1x C    27.1600  -16.8000
            18  C1x C    25.8300  -17.5000
            19  C8y C    15.1200  -16.6600
            20  S2x S    14.0000  -17.4300
            21  C8y C    14.4200  -18.7600
            22  C8y C    15.7500  -18.7600
            23  C8x C    13.6500  -19.9500
            24  C8y C    14.3500  -21.2800
            25  C8x C    15.7500  -21.2800
            26  C8x C    16.4500  -20.0200
            27  C8y C    15.1200  -15.2600
            28  C8x C    13.9300  -13.1600
            29  C8x C    13.9300  -14.5600
            30  C8x C    16.3800  -14.5600
            31  C8x C    16.3800  -13.1600
            32  C8y C    15.1200  -12.4600
            33  O1a O    15.1200  -11.0600
            34  O1a O    13.6500  -22.4700
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20    8  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    8  22 1
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
            30   19  27 1
            31   28  29 2
            32   29  27 1
            33   30  31 1
            34   31  32 2
            35   28  32 1
            36   32  33 1
            37   27  30 2
            38   24  34 1
///
ENTRY       D08466                      Drug
NAME        Ramosetron (INN)
FORMULA     C17H17N3O
EXACT_MASS  279.1372
MOL_WEIGHT  279.3364
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
REMARK      Chemical structure group: DG01239
            Product (DG01239): D02016<JP>
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 132036-88-5
            PubChem: 96025152
            LigandBox: D08466
ATOM        21
            1   C1x C    23.1700  -17.0100
            2   C1y C    23.1700  -18.4100
            3   C5a C    24.3600  -19.1100
            4   C8y C    25.6200  -18.4100
            5   C8x C    25.6200  -17.0100
            6   C1x C    21.9800  -16.3100
            7   C8y C    20.7200  -17.0100
            8   C8y C    20.7200  -18.4100
            9   C1x C    21.9800  -19.1100
            10  C8y C    26.9500  -18.8300
            11  C8y C    27.7200  -17.7100
            12  N4y N    26.9500  -16.5900
            13  C8x C    27.5100  -20.0900
            14  C8x C    28.9100  -20.3000
            15  C8x C    29.6800  -19.1100
            16  C8x C    29.1200  -17.8500
            17  O5a O    24.3600  -20.5100
            18  N5x N    19.3900  -16.5900
            19  C8x C    18.6200  -17.7100
            20  N4x N    19.3900  -18.8300
            21  C1a C    27.6500  -15.3300
BOND        24
            1     1   2 1
            2     2   3 1 #Up
            3     3   4 1
            4     4   5 2
            5     1   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     2   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13    5  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    3  17 2
            20    7  18 1
            21   18  19 2
            22   19  20 1
            23    8  20 1
            24   12  21 1
///
ENTRY       D08467                      Drug
NAME        Ranelic acid (INN)
FORMULA     C12H10N2O8S
EXACT_MASS  342.0158
MOL_WEIGHT  342.2814
EFFICACY    Osteoporosis agent
DBLINKS     CAS: 135459-90-4
            PubChem: 96025153
            LigandBox: D08467
ATOM        23
            1   C8y C    28.5600  -18.2700
            2   C8y C    28.1400  -19.6000
            3   C8y C    26.7400  -19.6000
            4   C8y C    26.3200  -18.2700
            5   S2x S    27.4400  -17.4300
            6   C3b C    25.9000  -20.7200
            7   N3a N    25.1300  -21.9100
            8   C6a C    29.7500  -17.5700
            9   O6a O    30.9400  -18.2700
            10  O6a O    29.7500  -16.1700
            11  C1b C    28.9800  -20.7200
            12  C6a C    30.3800  -20.7200
            13  O6a O    31.1500  -21.9100
            14  O6a O    31.0100  -19.4600
            15  N1c N    25.1300  -17.5700
            16  C1b C    23.9400  -18.2700
            17  C1b C    25.1300  -16.1700
            18  C6a C    26.3424  -15.4700
            19  O6a O    27.5379  -16.1604
            20  O6a O    26.3425  -14.0702
            21  C6a C    22.7219  -17.5799
            22  O6a O    21.5405  -18.2750
            23  O6a O    22.7829  -16.1704
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 3
            8     8   9 1
            9     8   1 1
            10    8  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   15   4 1
            16   15  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 2
            21   16  21 1
            22   21  22 1
            23   21  23 2
///
ENTRY       D08468                      Drug
NAME        Strontium ranelate;
            Ranelic acid strontium salt;
            Protelos (TN)
FORMULA     C12H10N2O8S. 2Sr
EXACT_MASS  517.827
MOL_WEIGHT  517.5214
REMARK      ATC code: M05BX03
EFFICACY    Osteoporosis agent
DBLINKS     CAS: 135459-87-9
            PubChem: 96025154
            LigandBox: D08468
ATOM        25
            1   Z   Sr   34.8600  -19.3900
            2   C8y C    28.5600  -18.6200
            3   C8y C    28.1400  -19.9500
            4   C8y C    26.7400  -19.9500
            5   C8y C    26.3200  -18.6200
            6   S2x S    27.4400  -17.7800
            7   C3b C    25.9000  -21.0700
            8   N3a N    25.1300  -22.2600
            9   C6a C    29.7500  -17.9200
            10  O6a O    30.9400  -18.6200
            11  O6a O    29.7500  -16.5200
            12  C1b C    28.9800  -21.0700
            13  C6a C    30.3800  -21.0700
            14  O6a O    31.1500  -22.2600
            15  O6a O    31.0100  -19.8100
            16  N1c N    25.1300  -17.9200
            17  C1b C    23.9400  -18.6200
            18  C1b C    25.1300  -16.5200
            19  C6a C    26.3200  -15.8200
            20  O6a O    27.5100  -16.4500
            21  O6a O    26.3200  -14.4200
            22  C6a C    22.6800  -17.9200
            23  O6a O    21.5600  -18.6200
            24  O6a O    22.6800  -16.5200
            25  Z   Sr   34.8600  -19.3900
BOND        23
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     2   6 1
            6     4   7 1
            7     7   8 3
            8     9  10 1
            9     9   2 1
            10    9  11 2
            11    3  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   16   5 1
            16   16  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   17  22 1
            22   22  23 1
            23   22  24 2
BRACKET     1    34.3000  -20.0900   34.3000  -18.3400
            1    35.8400  -18.3400   35.8400  -20.0900
            1  2
  ORIGINAL  1    1
  REPEAT    1   25
///
ENTRY       D08469                      Drug
NAME        Rasagiline (USAN/INN);
            Azilect (TN)
FORMULA     C12H13N
EXACT_MASS  171.1048
MOL_WEIGHT  171.2383
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: N04BD02
            Chemical structure group: DG00865
            Product (DG00865): D02562<JP/US>
EFFICACY    Antiparkinsonian, Neuroprotectant, Monoamine oxidase B (MAO-B) inhibitor
COMMENT     Treatment of Parkinson's disease
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 136236-51-6
            PubChem: 96025155
            ChEBI: 63620
            PDB-CCD: RAU
            LigandBox: D08469
            NIKKAJI: J573.894F
ATOM        13
            1   C8y C    22.8900  -17.7100
            2   C8y C    22.8900  -16.3100
            3   C8x C    21.7000  -15.6100
            4   C8x C    20.5100  -16.3100
            5   C8x C    20.5100  -17.7100
            6   C8x C    21.7000  -18.4100
            7   C1y C    24.2200  -18.1300
            8   C1x C    25.0600  -17.0100
            9   C1x C    24.2200  -15.8200
            10  N1b N    24.2200  -19.5300
            11  C1b C    25.4800  -20.2300
            12  C3b C    26.6700  -19.5300
            13  C3a C    27.8600  -18.8300
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    7  10 1 #Up
            12   10  11 1
            13   11  12 1
            14   12  13 3
///
ENTRY       D08470                      Drug
NAME        Raubasine (DCF);
            Ajmalicine;
            Lamuran (TN)
FORMULA     C21H24N2O3
EXACT_MASS  352.1787
MOL_WEIGHT  352.4269
REMARK      Same as: C09024
EFFICACY    Vasodilator
DBLINKS     CAS: 483-04-5
            PubChem: 96025156
            ChEBI: 2524
            PDB-CCD: AJN
            LigandBox: D08470
            NIKKAJI: J13.108C
ATOM        26
            1   C8x C    12.8116  -16.4981
            2   C8x C    13.3339  -17.7933
            3   C8x C    14.7659  -17.8993
            4   C8x C    13.5949  -15.3675
            5   C8y C    14.9637  -15.5028
            6   C8y C    15.5492  -16.7687
            7   C1x C    17.1482  -12.4178
            8   C1x C    15.9408  -13.1299
            9   N1y N    18.3762  -13.0793
            10  C1y C    18.4260  -14.5161
            11  C1x C    19.5907  -15.2068
            12  C1x C    19.5835  -12.3672
            13  C1y C    20.7775  -13.1212
            14  C1y C    20.7980  -14.4947
            15  C2y C    21.9627  -15.1854
            16  C2x C    23.1701  -14.4733
            17  O2x O    23.1428  -13.0705
            18  C1y C    21.9848  -12.4091
            19  C1a C    21.9350  -10.9723
            20  C7a C    22.0126  -16.6222
            21  C8y C    17.2186  -15.2282
            22  C8y C    15.9907  -14.5668
            23  N4x N    16.9275  -16.5922
            24  O7a O    23.1432  -17.4055
            25  O6a O    20.7466  -17.2077
            26  C1a C    24.4210  -16.8015
BOND        30
            1     1   2 1
            2    21  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 2
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  22 1
            12   18  19 1 #Down
            13    2   3 2
            14   15  20 1
            15    3   6 1
            16    5   4 1
            17    4   1 2
            18   21  22 2
            19   22   5 1
            20    6  23 1
            21   23  21 1
            22    9  10 1
            23   20  24 1
            24   10  11 1
            25   11  14 1
            26   20  25 2
            27   13  12 1
            28   12   9 1
            29    5   6 2
            30   24  26 1
///
ENTRY       D08471                      Drug
NAME        Razoxane (INN);
            Cardioxane (TN)
FORMULA     C11H16N4O4
EXACT_MASS  268.1172
MOL_WEIGHT  268.2691
EFFICACY    Antineoplastic, Antimitotic
DBLINKS     CAS: 21416-87-5
            PubChem: 96025157
            LigandBox: D08471
            NIKKAJI: J447.679D
ATOM        19
            1   N1x N    19.9500  -19.6700
            2   C5x C    19.9500  -18.2700
            3   C1x C    21.1400  -17.5700
            4   N1y N    22.4000  -18.2700
            5   C1x C    22.4000  -19.6700
            6   C5x C    21.1400  -20.3700
            7   O5x O    21.1400  -21.7700
            8   O5x O    18.7600  -17.5700
            9   C1b C    23.5900  -17.5700
            10  C1c C    24.7800  -18.2700
            11  N1y N    25.9700  -17.5700
            12  C1x C    25.9700  -16.1700
            13  C5x C    27.2300  -15.4700
            14  N1x N    28.4200  -16.1700
            15  C5x C    28.4200  -17.5700
            16  C1x C    27.2300  -18.2700
            17  O5x O    29.6100  -18.2700
            18  O5x O    27.2300  -14.0700
            19  C1a C    24.7800  -19.6700
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   15  17 2
            19   13  18 2
            20   10  19 1
///
ENTRY       D08472                      Drug
NAME        Reboxetine (INN);
            Edronax (TN)
FORMULA     C19H23NO3
EXACT_MASS  313.1678
MOL_WEIGHT  313.3908
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      ATC code: N06AX18
            Chemical structure group: DG00961
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     PubChem: 96025158
            PDB-CCD: 41X
            LigandBox: D08472
ATOM        23
            1   C8x C    23.5200  -21.4200
            2   C8x C    23.5200  -20.0200
            3   C8y C    24.7800  -19.3200
            4   C8x C    25.9700  -20.0200
            5   C8x C    25.9700  -21.4200
            6   C8x C    24.7800  -22.1200
            7   C1c C    24.7800  -17.9200
            8   C1y C    25.9700  -17.2200
            9   O2a O    23.5200  -17.2200
            10  C8y C    22.3300  -17.9200
            11  O2x O    25.9700  -15.8200
            12  C1x C    27.1600  -15.1200
            13  C1x C    28.4200  -15.8200
            14  N1x N    28.4200  -17.2200
            15  C1x C    27.1600  -17.9200
            16  C8x C    22.3300  -19.3200
            17  C8x C    21.1400  -20.0200
            18  C8x C    19.8800  -19.3200
            19  C8x C    19.8800  -17.9200
            20  C8y C    21.1400  -17.2200
            21  O2a O    21.1400  -15.8200
            22  C1b C    22.3300  -15.1200
            23  C1a C    22.3300  -13.7200
BOND        25
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15   8 1
            5     7   3 1 #Up
            6     7   8 1
            7     1   2 2
            8     7   9 1
            9    10  16 2
            10   16  17 1
            11   17  18 2
            12   18  19 1
            13   19  20 2
            14   20  10 1
            15    2   3 1
            16   20  21 1
            17    9  10 1
            18   21  22 1
            19    3   4 2
            20   22  23 1
            21    4   5 1
            22    5   6 2
            23    6   1 1
            24    8  11 1
            25   11  12 1
///
ENTRY       D08473                      Drug
NAME        Remifentanil (INN);
            Ultiva (TN)
FORMULA     C20H28N2O5
EXACT_MASS  376.1998
MOL_WEIGHT  376.4467
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      Same as: C08021
            ATC code: N01AH06
            Chemical structure group: DG00795
            Product (DG00795): D01177<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Phenylpiperidine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 132875-61-7
            PubChem: 96025159
            ChEBI: 8802
            LigandBox: D08473
            NIKKAJI: J423.836B
ATOM        27
            1   C8x C    16.4500  -27.3700
            2   C8x C    16.4500  -28.7700
            3   C8x C    17.6400  -29.4700
            4   C8x C    18.9000  -28.7700
            5   C8y C    18.9000  -27.3700
            6   C8x C    17.6400  -26.6700
            7   N1c N    20.0900  -26.6700
            8   C1z C    21.3500  -27.3700
            9   C1x C    21.3500  -28.7700
            10  C1x C    22.5400  -29.4700
            11  N1y N    23.7300  -28.7700
            12  C1x C    23.7300  -27.3700
            13  C1x C    22.5400  -26.6700
            14  C1b C    24.9900  -29.4700
            15  C1b C    26.1800  -28.7700
            16  C7a C    27.3700  -29.4700
            17  C5a C    20.0900  -25.2700
            18  O5a O    18.9000  -24.5700
            19  C1b C    21.3500  -24.5700
            20  C1a C    22.5400  -25.2700
            21  C7a C    20.7200  -28.1400
            22  O7a O    28.5881  -28.7799
            23  C1a C    29.7695  -29.4750
            24  O6a O    27.3586  -30.8700
            25  O7a O    20.7200  -29.5400
            26  O6a O    19.5666  -27.8142
            27  C1a C    19.5076  -30.2400
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18    7  17 1
            19   17  18 2
            20   17  19 1
            21   19  20 1
            22    8  21 1
            23   16  22 1
            24   22  23 1
            25   16  24 2
            26   21  25 1
            27   21  26 2
            28   25  27 1
///
ENTRY       D08474                      Drug
NAME        Reproterol (INN)
FORMULA     C18H23N5O5
EXACT_MASS  389.1699
MOL_WEIGHT  389.4057
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC15 R03CC14
            Chemical structure group: DG01054
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 54063-54-6
            PubChem: 96025160
            LigandBox: D08474
            NIKKAJI: J12.331E
ATOM        28
            1   C8x C    11.0600  -15.3300
            2   C8y C    11.0600  -16.7300
            3   C8x C    12.3200  -17.4300
            4   C8y C    13.5800  -16.7300
            5   C8x C    13.5800  -15.3300
            6   C8y C    12.3200  -14.6300
            7   O1a O    12.3200  -13.2300
            8   O1a O     9.8700  -17.4300
            9   C1c C    14.7700  -17.4300
            10  C1b C    15.9600  -16.7300
            11  O1a O    14.7700  -18.8300
            12  N1b N    17.1500  -17.4300
            13  C1b C    18.3400  -16.7300
            14  C1b C    19.5300  -17.4300
            15  C1b C    20.7900  -16.7300
            16  N4y N    21.9800  -17.5000
            17  C8y C    23.2400  -16.9400
            18  C8y C    24.2200  -17.9900
            19  N5x N    23.4500  -19.1100
            20  C8x C    22.1200  -18.9000
            21  C8y C    23.7300  -15.6100
            22  N4y N    25.0600  -15.3300
            23  C8y C    26.0400  -16.3800
            24  N4y N    25.5500  -17.7100
            25  O5x O    22.8200  -14.5600
            26  C1a C    25.5500  -14.0000
            27  O5x O    27.3700  -16.1000
            28  C1a C    26.5300  -18.7600
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   18  24 1
            27   21  25 2
            28   22  26 1
            29   23  27 2
            30   24  28 1
///
ENTRY       D08475                      Drug
NAME        Resmethrin;
            Durekyl (TN);
            Ectokyl (TN)
FORMULA     C22H26O3
EXACT_MASS  338.1882
MOL_WEIGHT  338.44
REMARK      Same as: C10991
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 10453-86-8
            PubChem: 96025161
            ChEBI: 8811
            LigandBox: D08475
            NIKKAJI: J3.119D
ATOM        25
            1   C1y C    14.3500  -17.2200
            2   C1z C    13.6500  -15.9600
            3   C1y C    12.9500  -17.2200
            4   O2x O    21.0700  -18.5500
            5   C8y C    21.4900  -17.2200
            6   C8x C    20.3700  -16.3800
            7   C8y C    19.1800  -17.2200
            8   C8x C    19.6700  -18.5500
            9   C8y C    23.8700  -17.2200
            10  C8x C    23.8700  -18.6200
            11  C8x C    25.1300  -19.3200
            12  C8x C    26.3200  -18.6200
            13  C8x C    26.3200  -17.2200
            14  C8x C    25.1300  -16.5200
            15  C1b C    22.6800  -16.5200
            16  C1b C    17.9900  -16.5200
            17  O7a O    16.8000  -17.2200
            18  C7a C    15.6100  -16.5200
            19  C1a C    12.9500  -14.7700
            20  C1a C    14.3500  -14.7700
            21  O6a O    15.6100  -15.1200
            22  C2b C    11.7600  -16.5200
            23  C2c C    10.5700  -17.2200
            24  C1a C     9.3800  -16.5200
            25  C1a C    10.5700  -18.6200
BOND        27
            1    11  12 2
            2    12  13 1
            3    13  14 2
            4    14   9 1
            5     6   7 1
            6     9  15 1
            7    15   5 1
            8     7   8 2
            9     7  16 1
            10    8   4 1
            11   16  17 1
            12    1   2 1
            13   17  18 1
            14   18   1 1
            15    1   3 1
            16    3   2 1
            17    4   5 1
            18    5   6 2
            19    2  19 1
            20    9  10 2
            21    2  20 1
            22   10  11 1
            23   18  21 2
            24   22   3 1
            25   22  23 2
            26   23  24 1
            27   23  25 1
///
ENTRY       D08476                      Drug
NAME        Resocortol (INN)
FORMULA     C22H32O4
EXACT_MASS  360.2301
MOL_WEIGHT  360.4871
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      Chemical structure group: DG01545
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 76675-97-3
            PubChem: 96025162
            LigandBox: D08476
ATOM        26
            1   C1z C    24.0100  -17.2200
            2   C1y C    24.0100  -18.6200
            3   C1z C    25.2000  -16.5200
            4   C1x C    22.8200  -16.5200
            5   C1y C    22.8900  -19.2500
            6   C1x C    26.3900  -18.6200
            7   C1x C    26.3900  -17.2200
            8   C5a C    25.2000  -15.1900
            9   O1a O    26.5300  -16.2400
            10  C1y C    21.6300  -17.2200
            11  C1y C    21.6300  -18.6200
            12  C1x C    22.8900  -20.6500
            13  C1b C    26.3900  -14.4900
            14  O5a O    23.9400  -14.4900
            15  O1a O    20.4400  -16.5200
            16  C1z C    20.5100  -19.2500
            17  C1x C    21.7000  -21.3500
            18  C1a C    27.6500  -15.2600
            19  C2y C    20.5100  -20.6500
            20  C1x C    19.3200  -18.6200
            21  C2x C    19.3200  -21.3500
            22  C1x C    18.1300  -19.3200
            23  C5x C    18.1300  -20.7200
            24  O5x O    16.9400  -21.3500
            25  C1a C    23.9400  -15.9600
            26  C1a C    20.5800  -17.9900
BOND        29
            1     3   8 1 #Up
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     8  13 1
            7     8  14 2
            8    10  15 1 #Up
            9    11  16 1
            10   12  17 1
            11   13  18 1
            12   16  19 1
            13   16  20 1
            14   19  21 2
            15   20  22 1
            16   21  23 1
            17   23  24 2
            18    6   7 1
            19   10  11 1
            20   17  19 1
            21   22  23 1
            22    1   2 1
            23    1   3 1
            24    1   4 1
            25    2   5 1
            26    2   6 1
            27    1  25 1 #Up
            28    3   7 1
            29   16  26 1 #Up
///
ENTRY       D08477                      Drug
NAME        Retinol propionate;
            Microvit a dlc [veterinary] (TN)
FORMULA     C23H34O2
EXACT_MASS  342.2559
MOL_WEIGHT  342.5149
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      ATC code: A11CA01 D10AD02 R01AX02 S01XA02
            Chemical structure group: DG00123
            Product (DG00123): D06543<JP> D00164<JP/US>
EFFICACY    Anti-acne, Supplement (vitamin A), Retinoic acid receptor (RAR) agonist
TARGET      NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 7069-42-3
            PubChem: 96025163
            LigandBox: D08477
            NIKKAJI: J227.364K
ATOM        25
            1   C1x C    17.2897  -18.3397
            2   C1x C    17.2897  -19.7397
            3   C1x C    18.5497  -20.4396
            4   C2y C    19.7397  -19.7397
            5   C2y C    19.7397  -18.3397
            6   C1z C    18.5497  -17.6397
            7   C1a C    20.9996  -20.4396
            8   C2b C    22.1896  -18.3397
            9   C2b C    20.9996  -17.6397
            10  C2c C    23.3796  -17.6397
            11  C2b C    24.5696  -18.3397
            12  C1a C    19.7397  -16.9397
            13  C1a C    17.2897  -16.9397
            14  C2b C    25.7595  -17.6397
            15  C1a C    23.3796  -16.2397
            16  C2b C    26.9495  -18.3397
            17  C2c C    28.2095  -17.6397
            18  C2b C    29.3995  -18.3397
            19  C1b C    30.5895  -17.6397
            20  O7a O    31.7794  -18.3397
            21  C1a C    28.2095  -16.2397
            22  C7a C    32.9975  -17.6496
            23  C1b C    34.1789  -18.3447
            24  O6a O    32.9392  -16.2403
            25  C1a C    35.3843  -17.6617
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12    6  12 1
            13    6  13 1
            14   11  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   17  21 1
            22   20  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
///
ENTRY       D08478                      Drug
NAME        Ribostamycin (INN)
FORMULA     C17H34N4O10
EXACT_MASS  454.2275
MOL_WEIGHT  454.4727
SOURCE      Streptomyces ribosidificus [TAX:80859]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C01759
            ATC code: J01GB10
            Chemical structure group: DG00612
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 25546-65-0
            PubChem: 96025164
            ChEBI: 45257
            PDB-CCD: RIO
            LigandBox: D08478
            NIKKAJI: J20.066B
ATOM        31
            1   C1y C    24.9900  -19.3200
            2   C1y C    24.9900  -20.7200
            3   C1y C    26.1800  -21.4200
            4   C1x C    27.3700  -20.7200
            5   C1y C    27.3700  -19.3200
            6   C1y C    26.1800  -18.6200
            7   O2a O    23.5200  -18.6200
            8   C1y C    21.4900  -20.3700
            9   C1y C    21.9100  -19.0400
            10  O2x O    20.7900  -18.2700
            11  C1y C    19.6700  -19.0400
            12  C1y C    20.0900  -20.3700
            13  C1b C    18.3400  -18.6200
            14  O1a O    17.2900  -19.5300
            15  O1a O    22.3300  -21.4900
            16  O1a O    19.2500  -21.4900
            17  O1a O    24.0800  -21.4900
            18  N1a N    26.1800  -22.8200
            19  N1a N    28.6300  -18.6200
            20  O2a O    26.1800  -17.2200
            21  C1y C    27.4400  -16.5200
            22  O2x O    28.6300  -17.2200
            23  C1y C    29.8200  -16.5200
            24  C1y C    29.8200  -15.1900
            25  C1y C    28.6300  -14.4900
            26  C1y C    27.4400  -15.1900
            27  C1b C    31.0100  -17.2200
            28  N1a N    31.0100  -18.6200
            29  O1a O    31.0100  -14.4900
            30  O1a O    28.6300  -13.0900
            31  N1a N    26.1800  -14.4900
BOND        33
            1     2  17 1 #Down
            2     1   2 1
            3     3  18 1 #Up
            4     2   3 1
            5     5  19 1 #Up
            6     3   4 1
            7     6  20 1 #Down
            8     4   5 1
            9    21  20 1 #Down
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12   8 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  21 1
            21    5   6 1
            22   23  27 1 #Up
            23   11  13 1 #Up
            24   27  28 1
            25    6   1 1
            26   24  29 1 #Down
            27   13  14 1
            28   25  30 1 #Up
            29    9   7 1 #Up
            30   26  31 1 #Down
            31    8  15 1 #Down
            32    1   7 1 #Up
            33   12  16 1 #Down
///
ENTRY       D08479                      Drug
NAME        Rifampicin sodium;
            Rifadine (TN)
FORMULA     C43H58N4O12. Na
EXACT_MASS  845.3949
MOL_WEIGHT  845.93
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
             DG03195  UGT inducer
            Transporter inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      ATC code: J04AB02
            Chemical structure group: DG00639
            Product (DG00639): D00211<JP/US>
EFFICACY    Antibacterial (tuberculostatic), RNA polymerase inhibitor
COMMENT     Semisynthetic analog of Rifamycin [DR:D02549]
TARGET      DNA-directed RNA polymerase subunit beta [KO:K03043 K03046]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
            Transporter induction: ABCB1 [HSA:5243]
            Enzyme induction: UGT [KO:K00699]
            Transporter inhibition: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     CAS: 38776-75-9
            PubChem: 96025165
            LigandBox: D08479
ATOM        60
            1   C1c C    20.5100  -14.4200
            2   C1c C    20.5100  -15.8200
            3   O1a O    22.8900  -15.7500
            4   C1c C    22.8900  -14.4200
            5   C1c C    21.6300  -13.7900
            6   C2b C    25.2000  -14.4200
            7   C1c C    24.0100  -13.7900
            8   C5a C    26.3900  -16.5200
            9   C2c C    27.5100  -15.8200
            10  C2b C    27.5100  -14.4200
            11  C2b C    26.3900  -13.7900
            12  C1a C    24.0100  -12.3900
            13  C1a C    21.6300  -12.3900
            14  O1a O    19.3900  -13.7900
            15  C1a C    28.7000  -16.5200
            16  O5a O    25.2700  -15.8200
            17  N1b N    26.3900  -18.1300
            18  C1c C    19.3900  -16.5200
            19  O7a O    18.2000  -15.8200
            20  C1c C    19.3900  -18.1300
            21  C8y C    25.2700  -18.8300
            22  C8y C    25.2700  -20.1600
            23  C8y C    24.0100  -18.1300
            24  C8y C    22.8900  -18.8300
            25  C8y C    22.8900  -20.1600
            26  C8y C    24.0100  -20.8600
            27  C8y C    21.7000  -18.1300
            28  C8y C    20.5100  -18.8300
            29  C8y C    20.5100  -20.1600
            30  C8y C    21.7000  -20.8600
            31  O1a O    24.0100  -16.8000
            32  O1a O    21.7000  -16.8000
            33  C1a C    19.3900  -14.7700
            34  C7a C    17.0100  -15.1900
            35  C1a C    15.8900  -15.8200
            36  O6a O    17.0100  -13.7900
            37  C1c C    18.2000  -18.8300
            38  O2a O    17.0800  -18.1300
            39  C2b C    18.2000  -20.1600
            40  C1a C    18.2000  -17.2200
            41  C1a C    15.8900  -18.8300
            42  C2b C    17.0800  -20.8600
            43  O2a O    17.0800  -22.1900
            44  O2x O    19.3900  -20.8600
            45  C1z C    19.3900  -22.1900
            46  C5x C    21.7000  -22.1900
            47  C1a C    19.3900  -23.5200
            48  C1a C    20.5100  -17.5000
            49  O1a O    24.0100  -22.1900
            50  O5x O    22.8200  -22.8900
            51  C2b C    26.3900  -20.8600
            52  N2b N    27.5800  -20.1600
            53  N1y N    28.7700  -20.8600
            54  C1x C    28.7700  -22.2600
            55  C1x C    29.9600  -22.9600
            56  N1y N    31.2200  -22.2600
            57  C1x C    31.2200  -20.8600
            58  C1x C    30.0300  -20.1600
            59  C1a C    32.4100  -22.9600
            60  Z   Na   33.9500  -17.8500
BOND        63
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   22  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   53  58 1
            63   56  59 1
///
ENTRY       D08480                      Drug
NAME        Rifamycin sodium (USAN);
            Rifamycin SV sodium salt;
            Aemcolo (TN);
            Otofa (TN);
            Rifocina (TN)
FORMULA     C37H47NO12. Na
EXACT_MASS  720.2996
MOL_WEIGHT  720.7583
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01598  Rifamycin antibiotic
REMARK      ATC code: A07AA13 D06AX15 J04AB03 S01AA16 S02AA12
            Chemical structure group: DG00640
            Product (DG00640): D08480<US>
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Rifamycin derivative
            Treatment of traveler's diarrhea
INTERACTION  
DBLINKS     CAS: 14897-39-3
            PubChem: 96025166
            LigandBox: D08480
ATOM        51
            1   C1c C    22.4000  -14.4200
            2   C1c C    22.4000  -15.8200
            3   O1a O    24.7800  -15.7500
            4   C1c C    24.7800  -14.4200
            5   C1c C    23.5900  -13.7200
            6   C2b C    27.0900  -14.4200
            7   C1c C    25.9000  -13.7200
            8   C5a C    28.2800  -16.5200
            9   C2c C    29.4700  -15.8200
            10  C2b C    29.4700  -14.4200
            11  C2b C    28.2800  -13.7200
            12  C1a C    25.9000  -12.3900
            13  C1a C    23.5900  -12.3900
            14  O1a O    21.2800  -13.7200
            15  C1a C    30.5900  -16.5200
            16  O5a O    27.1600  -15.8200
            17  N1b N    28.2800  -18.1300
            18  C1c C    21.2800  -16.5200
            19  O7a O    20.1600  -15.8200
            20  C1c C    21.2800  -18.1300
            21  C8y C    27.1600  -18.7600
            22  C8x C    27.1600  -20.1600
            23  C8y C    25.9000  -18.1300
            24  C8y C    24.7800  -18.7600
            25  C8y C    24.7800  -20.1600
            26  C8y C    25.9000  -20.7900
            27  C8y C    23.6600  -18.1300
            28  C8y C    22.4000  -18.7600
            29  C8y C    22.4000  -20.1600
            30  C8y C    23.6600  -20.7900
            31  O1a O    25.9000  -16.7300
            32  O1a O    23.6600  -16.7300
            33  C1a C    21.2800  -14.7700
            34  C7a C    18.9000  -15.1200
            35  C1a C    17.7800  -15.8200
            36  O6a O    18.9000  -13.7900
            37  C1c C    20.1600  -18.7600
            38  O2a O    18.9700  -18.1300
            39  C2b C    20.1600  -20.1600
            40  C1a C    20.1600  -17.1500
            41  C1a C    17.8500  -18.7600
            42  C2b C    18.9700  -20.7900
            43  O2a O    18.9700  -22.1200
            44  O2x O    21.2800  -20.7900
            45  C1z C    21.2800  -22.1200
            46  C5x C    23.6600  -22.1200
            47  C1a C    21.2800  -23.5200
            48  C1a C    22.4000  -17.4300
            49  O1a O    25.9000  -22.1200
            50  O5x O    24.7100  -22.8200
            51  Z   Na   31.6400  -20.7200
BOND        53
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
///
ENTRY       D08481                      Drug
NAME        Rilmazafone (INN)
FORMULA     C21H20Cl2N6O3
EXACT_MASS  474.0974
MOL_WEIGHT  475.3279
CLASS       Neuropsychiatric agent
             DG01835  Benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02970  CES substrate
REMARK      Chemical structure group: DG01307
            Product (DG01307): D01564<JP>
EFFICACY    Hypnotic
COMMENT     Benzodiazepines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 99593-25-6
            PubChem: 96025167
            LigandBox: D08481
            NIKKAJI: J22.811G
ATOM        32
            1   N4y N    24.7800  -18.4100
            2   C8y C    23.5900  -19.2500
            3   N5x N    24.0100  -20.5800
            4   C8y C    25.4100  -20.5800
            5   N5x N    25.9000  -19.2500
            6   C8y C    24.7800  -17.0100
            7   C8y C    25.9700  -16.3100
            8   C8x C    25.9700  -14.9100
            9   C8y C    24.7800  -14.2100
            10  C8x C    23.5200  -14.9100
            11  C8x C    23.5200  -16.3100
            12  C1b C    22.4000  -18.5500
            13  C5a C    26.2500  -21.7000
            14  O5a O    25.6900  -23.0300
            15  C1a C    28.4900  -22.8900
            16  N1c N    27.6500  -21.7000
            17  C1a C    28.2100  -20.4400
            18  X   Cl   24.7800  -12.8100
            19  C5a C    27.1600  -17.0100
            20  O5a O    27.1600  -18.4100
            21  C8y C    28.3500  -16.3800
            22  C8x C    29.6100  -17.0800
            23  C8x C    30.8000  -16.3800
            24  C8x C    30.8000  -14.9800
            25  C8x C    29.6100  -14.2800
            26  C8y C    28.3500  -14.9800
            27  N1b N    21.2100  -19.3200
            28  C5a C    19.9500  -18.6200
            29  O5a O    19.9500  -17.2200
            30  C1b C    18.7600  -19.3900
            31  N1a N    17.5700  -18.6900
            32  X   Cl   27.1600  -14.2800
BOND        34
            1     4  13 1
            2     1   6 1
            3    16  17 1
            4     9  18 1
            5     7  19 1
            6    19  20 2
            7     2   3 2
            8    19  21 1
            9     1   2 1
            10    3   4 1
            11    4   5 2
            12    5   1 1
            13    2  12 1
            14   21  22 2
            15   22  23 1
            16   23  24 2
            17   24  25 1
            18   25  26 2
            19   26  21 1
            20    6   7 2
            21   12  27 1
            22    7   8 1
            23   27  28 1
            24    8   9 2
            25   28  29 2
            26    9  10 1
            27   28  30 1
            28   10  11 2
            29   30  31 1
            30   11   6 1
            31   26  32 1
            32   13  14 2
            33   15  16 1
            34   16  13 1
///
ENTRY       D08482                      Drug
NAME        Rilmenidine (INN);
            Hyperium (TN)
FORMULA     C10H16N2O
EXACT_MASS  180.1263
MOL_WEIGHT  180.2468
CLASS       Cardiovascular agent
             DG01738  Centrally-acting antiadrenergic
REMARK      Same as: C11120
            ATC code: C02AC06
EFFICACY    Antihypertensive, alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 54187-04-1
            PubChem: 96025168
            ChEBI: 8862
            LigandBox: D08482
            NIKKAJI: J23.709D
ATOM        13
            1   C1y C    24.0800  -15.6800
            2   C1x C    24.7100  -14.4900
            3   C1x C    23.3100  -14.4900
            4   C1x C    23.5200  -21.3500
            5   N2x N    24.0100  -20.0200
            6   C2y C    22.8200  -19.1800
            7   O2x O    21.7000  -20.0200
            8   C1x C    22.1200  -21.3500
            9   N1b N    22.8200  -17.7800
            10  C1c C    24.0800  -17.0800
            11  C1y C    25.2700  -17.7800
            12  C1x C    25.9700  -18.9700
            13  C1x C    26.6700  -17.7800
BOND        15
            1     5   6 2
            2     6   7 1
            3     7   8 1
            4     8   4 1
            5     1   2 1
            6     6   9 1
            7     1   3 1
            8     9  10 1
            9    10   1 1
            10    3   2 1
            11    4   5 1
            12   11  12 1
            13   11  13 1
            14   13  12 1
            15   10  11 1
///
ENTRY       D08483                      Drug
NAME        Rimantadine (INN)
FORMULA     C12H21N
EXACT_MASS  179.1674
MOL_WEIGHT  179.3018
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02841  Viral uncoating inhibitor
REMARK      Same as: C07236
            ATC code: J05AC02
            Chemical structure group: DG00650
            Product (DG00650): D00901<US>
EFFICACY    Antiviral, M2 protein inhibitor
COMMENT     Adamantane derivative
TARGET      Influenza A virus M2 [KO:K19394]
DBLINKS     CAS: 13392-28-4
            PubChem: 96025169
            LigandBox: D08483
            NIKKAJI: J8.105A
ATOM        13
            1   C1z C    24.7800  -17.0100
            2   C1c C    24.7800  -15.8200
            3   C1x C    24.1500  -18.5500
            4   C1x C    23.7300  -17.6400
            5   C1x C    25.9000  -17.6400
            6   C1a C    23.7300  -15.1900
            7   N1a N    25.9000  -15.1900
            8   C1y C    24.1500  -19.6700
            9   C1y C    23.7300  -18.9000
            10  C1y C    25.9000  -18.9000
            11  C1x C    22.4700  -20.1600
            12  C1x C    25.3400  -20.7200
            13  C1x C    24.7800  -19.4600
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  11 1
            14   10  12 1
            15   10  13 1
///
ENTRY       D08484                      Drug
NAME        Risedronic acid (INN);
            Ridron (TN)
FORMULA     C7H11NO7P2
EXACT_MASS  283.0011
MOL_WEIGHT  283.1123
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Same as: C08233
            ATC code: M05BA07
            Chemical structure group: DG00786
            Product (DG00786): D00942<US> D03234<JP/US> D11570<US>
EFFICACY    Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 105462-24-6
            PubChem: 96025170
            ChEBI: 8869
            PDB-CCD: RIS
            LigandBox: D08484
            NIKKAJI: J476.065D
ATOM        17
            1   C1d C    23.2181  -23.8391
            2   P1b P    24.3996  -24.5341
            3   P1b P    22.0366  -24.5341
            4   C1b C    23.2181  -22.5186
            5   C8y C    24.3996  -21.8236
            6   C8x C    25.5811  -22.5186
            7   N5x N    26.7626  -21.8236
            8   C8x C    26.7626  -20.4337
            9   C8x C    25.5811  -19.7387
            10  C8x C    24.3996  -20.4337
            11  O1c O    20.8552  -23.8391
            12  O1c O    22.0366  -25.9241
            13  O1c O    20.5077  -25.5071
            14  O1c O    25.5811  -23.8391
            15  O1c O    24.3996  -25.9241
            16  O1c O    25.5811  -25.2291
            17  O1a O    23.2181  -25.2391
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    3  11 2
            12    3  12 1
            13    3  13 1
            14    2  14 2
            15    2  15 1
            16    2  16 1
            17    1  17 1
///
ENTRY       D08485                      Drug
NAME        Rizatriptan (INN);
            Maxalt (TN)
FORMULA     C15H19N5
EXACT_MASS  269.164
MOL_WEIGHT  269.3449
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
REMARK      ATC code: N02CC04
            Chemical structure group: DG00838
            Product (DG00838): D00675<JP/US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Sumatriptan derivative
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 144034-80-0
            PubChem: 96025171
            LigandBox: D08485
ATOM        20
            1   C8y C    25.2000  -18.1300
            2   C8y C    25.2000  -19.5300
            3   C8y C    26.5300  -17.7100
            4   C8x C    23.9400  -17.4300
            5   N4x N    26.5300  -19.9500
            6   C8x C    23.9400  -20.2300
            7   C8x C    27.3000  -18.8300
            8   C8y C    22.7500  -18.1300
            9   C8x C    22.7500  -19.5300
            10  C1b C    21.5600  -17.4300
            11  N4y N    20.3700  -18.1300
            12  N5x N    20.3700  -19.5300
            13  C8x C    19.0400  -17.7100
            14  N5x N    18.2000  -18.8300
            15  C8x C    19.0400  -19.9500
            16  C1b C    26.5300  -16.3100
            17  C1b C    27.7200  -15.6100
            18  N1c N    28.9100  -16.3100
            19  C1a C    30.1000  -15.6100
            20  C1a C    28.9100  -17.7100
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     5   7 1
            10    8   9 2
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   12  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       D08486                      Drug
NAME        Robenidine (INN)
FORMULA     C15H13Cl2N5
EXACT_MASS  333.0548
MOL_WEIGHT  334.2032
REMARK      Chemical structure group: DG02902
EFFICACY    Antiprotozoal, Coccidiostat
DBLINKS     CAS: 25875-51-8
            PubChem: 96025172
            LigandBox: D08486
            NIKKAJI: J20.068I
ATOM        22
            1   C8x C    16.9400  -17.2200
            2   C8y C    16.9400  -18.6200
            3   C8x C    18.1300  -19.3200
            4   C8x C    19.3900  -18.6200
            5   C8y C    19.3900  -17.2200
            6   C8x C    18.1300  -16.5200
            7   X   Cl   15.6800  -19.3200
            8   C2b C    20.5800  -16.5200
            9   N2b N    21.8400  -17.2200
            10  N1b N    23.0300  -16.5200
            11  C2c C    24.2200  -17.2200
            12  N1b N    25.4100  -16.5200
            13  N2a N    24.2200  -18.6200
            14  N2b N    26.6000  -17.2200
            15  C2b C    27.7900  -16.5200
            16  C8y C    28.9800  -17.2200
            17  C8x C    28.9800  -18.6200
            18  C8x C    30.1700  -19.3200
            19  C8y C    31.4300  -18.6200
            20  C8x C    31.4300  -17.2200
            21  C8x C    30.1700  -16.5200
            22  X   Cl   32.6200  -19.3200
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
///
ENTRY       D08487                      Drug
NAME        Romifidine (INN);
            Sedivet (TN)
FORMULA     C9H9BrFN3
EXACT_MASS  256.9964
MOL_WEIGHT  258.0903
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
EFFICACY    Sedative (veterinary), alpha2-Adrenergic receptor agonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 65896-16-4
            PubChem: 96025173
            LigandBox: D08487
            NIKKAJI: J969.964C
ATOM        14
            1   C8x C    11.7600  -17.8500
            2   C8x C    11.7600  -19.2500
            3   C8x C    12.9724  -19.9500
            4   C8y C    14.1849  -19.2500
            5   C8y C    14.1849  -17.8500
            6   C8y C    12.9724  -17.1500
            7   X   F    12.9724  -15.7502
            8   N1b N    15.4160  -17.1390
            9   C2y C    16.6212  -17.8347
            10  N1x N    16.7691  -19.2385
            11  C1x C    18.1499  -19.5316
            12  C1x C    18.8554  -18.3090
            13  N2x N    17.9106  -17.2602
            14  X   Br   15.4160  -19.9610
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15    4  14 1
///
ENTRY       D08488            Mixture   Drug
NAME        Amlodipine besilate and atorvastatin calcium;
            Caduet (TN)
COMPONENT   Amlodipine besilate [DR:D00615], (Atorvastatin calcium hydrate [DR:D02258] | Atorvastatin calcium [DR:D00887] | Atorvastatin calcium propylene glycol solvate [DR:D11095])
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190
            ATC code: C10BX03
            Product: D08488<JP/US>
EFFICACY    Antihyperlipidemic, Antihypertensive
  DISEASE   Hypertension [DS:H01633]
            Coronary artery disease [DS:H01742]
            Chronic stable angina [DS:H01632]
            Hyperlipidemia [DS:H01635]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 96025174
///
ENTRY       D08489                      Drug
NAME        Ropinirole (USAN/INN);
            Ropitor (TN)
FORMULA     C16H24N2O
EXACT_MASS  260.1889
MOL_WEIGHT  260.3746
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Same as: C07564
            ATC code: N04BC04
            Chemical structure group: DG00862
            Product (DG00862): D00784<JP/US>
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            DRD4 [HSA:1815] [KO:K04147]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 91374-21-9
            PubChem: 96025175
            ChEBI: 8888
            LigandBox: D08489
            NIKKAJI: J264.965I
ATOM        19
            1   C8y C    26.0400  -18.2700
            2   C8y C    24.8500  -17.5700
            3   C8y C    26.0400  -19.6700
            4   C1x C    27.3700  -17.8500
            5   C1b C    24.8500  -16.1700
            6   C8x C    23.6600  -18.2700
            7   N1x N    27.3700  -20.0900
            8   C8x C    24.8500  -20.3700
            9   C5x C    28.2100  -18.9700
            10  C1b C    23.6600  -15.4700
            11  C8x C    23.6600  -19.6700
            12  O5x O    29.6100  -18.9700
            13  N1c N    22.4000  -16.1700
            14  C1b C    21.2100  -15.4700
            15  C1b C    22.4000  -17.5700
            16  C1b C    20.0200  -16.1700
            17  C1b C    21.2100  -18.2700
            18  C1a C    18.7600  -15.4700
            19  C1a C    21.2100  -19.6700
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7   9 1
            20    8  11 2
///
ENTRY       D08490                      Drug
NAME        Ropivacaine (INN);
            Naropin (TN)
FORMULA     C17H26N2O
EXACT_MASS  274.2045
MOL_WEIGHT  274.4011
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07532
            ATC code: N01BB09
            Chemical structure group: DG00806
            Product (DG00806): D04048<JP/US>
EFFICACY    Anesthetic (local)
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 84057-95-4
            PubChem: 96025176
            ChEBI: 8890
            LigandBox: D08490
            NIKKAJI: J33.095G
ATOM        20
            1   C1y C    26.9298  -19.4988
            2   N1y N    26.9298  -20.8966
            3   C5a C    25.7416  -18.7999
            4   C1x C    28.1878  -18.7999
            5   C1x C    28.1178  -21.6653
            6   C1b C    25.6718  -21.5954
            7   N1b N    24.4836  -19.4988
            8   O5a O    25.7421  -17.6817
            9   C1x C    29.3758  -19.4988
            10  C1x C    29.3754  -20.9665
            11  C8y C    23.2956  -18.6602
            12  C8y C    22.0376  -19.3590
            13  C8y C    23.2956  -17.2624
            14  C8x C    20.7795  -18.6602
            15  C1a C    22.0376  -20.6869
            16  C8x C    22.0376  -16.5634
            17  C1a C    24.4836  -16.5634
            18  C8x C    20.7795  -17.2624
            19  C1b C    24.4938  -20.9026
            20  C1a C    23.2688  -21.5965
BOND        21
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 2
            18    9  10 1
            19   16  18 1
            20    6  19 1
            21   19  20 1
///
ENTRY       D08491                      Drug
NAME        Rosiglitazone (INN);
            Gaudil (TN)
FORMULA     C18H19N3O3S
EXACT_MASS  357.1147
MOL_WEIGHT  357.4268
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
REMARK      ATC code: A10BG02
            Chemical structure group: DG00116
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 122320-73-4
            PubChem: 96025177
            LigandBox: D08491
            NIKKAJI: J620.770G
ATOM        25
            1   C1y C    29.0500  -16.1000
            2   C1b C    27.8600  -15.4700
            3   S2x S    30.3800  -15.6800
            4   C5x C    29.0500  -17.5700
            5   C8y C    26.6000  -16.1000
            6   C5x C    31.2200  -16.8000
            7   N1x N    30.3800  -17.9900
            8   O5x O    27.9300  -18.4100
            9   C8x C    25.4100  -15.4700
            10  C8x C    26.6000  -17.5700
            11  O5x O    32.6200  -16.8000
            12  C8x C    24.2200  -16.1000
            13  C8x C    25.4100  -18.2000
            14  C8y C    24.2200  -17.5700
            15  O2a O    22.9600  -18.2000
            16  C1b C    21.7700  -17.5700
            17  C1b C    20.5800  -18.2000
            18  N1c N    19.3900  -17.5700
            19  C8y C    18.1300  -18.2000
            20  C1a C    19.3900  -16.1000
            21  C8x C    18.1300  -19.6700
            22  N5x N    16.9400  -17.5700
            23  C8x C    16.9400  -20.3700
            24  C8x C    15.7500  -18.2700
            25  C8x C    15.7500  -19.6700
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25    6   7 1
            26   13  14 1
            27   24  25 2
///
ENTRY       D08492                      Drug
NAME        Rosuvastatin (INN);
            Creston (TN)
FORMULA     C22H28FN3O6S
EXACT_MASS  481.1683
MOL_WEIGHT  481.5376
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Transporter substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
REMARK      ATC code: C10AA07
            Chemical structure group: DG00357
            Product (DG00357): D01915<JP/US>
            Product (mixture): D11520<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Transporter: SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 287714-41-4
            PubChem: 96025178
            ChEBI: 38545
            LigandBox: D08492
ATOM        33
            1   C8y C    24.1500  -19.4600
            2   N5x N    24.1500  -20.8600
            3   C8y C    25.3400  -21.5600
            4   N5x N    26.6000  -20.8600
            5   C8y C    26.6000  -19.4600
            6   C8y C    25.3400  -18.7600
            7   C1c C    27.7900  -18.7600
            8   C1a C    28.9800  -19.4600
            9   C1a C    27.7900  -17.3600
            10  C2b C    25.3400  -17.3600
            11  C2b C    26.6000  -16.6600
            12  C1c C    26.6000  -15.2600
            13  O1a O    27.7900  -14.5600
            14  C1b C    25.3400  -14.5600
            15  C1c C    25.3400  -13.1600
            16  O1a O    24.1500  -12.4600
            17  C1b C    26.6000  -12.4600
            18  C6a C    28.0000  -12.4600
            19  O6a O    28.7000  -11.2700
            20  O6a O    28.7000  -13.6500
            21  N1c N    25.3400  -22.9600
            22  S4a S    26.6000  -23.6600
            23  C1a C    24.1500  -23.6600
            24  C1a C    27.7900  -22.9600
            25  O3c O    25.6200  -24.6400
            26  O3c O    27.5800  -24.6400
            27  C8y C    22.9600  -18.7600
            28  C8x C    22.9600  -17.3600
            29  C8x C    21.7000  -16.6600
            30  C8y C    20.5100  -17.3600
            31  C8x C    20.5100  -18.7600
            32  C8x C    21.7000  -19.4600
            33  X   F    19.3200  -16.6600
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    6  10 1
            11   10  11 2
            12   12  11 1 #Down
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21    3  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   22  26 2
            27    1  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   30  33 1
///
ENTRY       D08493            Mixture   Drug
NAME        Dorzolamide hydrochloride and timolol maleate (JP18);
            Cosopt (TN)
COMPONENT   Dorzolamide hydrochloride [DR:D00653], Timolol maleate [DR:D00603]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03030  Combination of carbonic anhydrase inhibitor and beta blocker
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1319
            ATC code: S01ED51
            Product: D08493<JP/US>
EFFICACY    Antiglaucoma
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     carbonic anhydrase inhibitor / beta-blocker combination
            Dorzolamide is primarily metabolized by CYP2C9, CYP2C19 and CYP3A4.
            Timolol is primarily metabolized by CYP2D6.
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 124490301
///
ENTRY       D08494                      Drug
NAME        Roxatidine (INN);
            Roxit (TN)
FORMULA     C17H26N2O3
EXACT_MASS  306.1943
MOL_WEIGHT  306.3999
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      ATC code: A02BA06
            Chemical structure group: DG00019
            Product (DG00019): D01467<JP>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 78273-80-0
            PubChem: 96025179
            LigandBox: D08494
            NIKKAJI: J94.752K
ATOM        22
            1   N1b N    28.7000  -23.9400
            2   C8x C    20.1600  -21.8400
            3   C8y C    20.1600  -23.2400
            4   C8x C    21.4200  -23.9400
            5   C8y C    22.6100  -23.2400
            6   C8x C    22.6100  -21.8400
            7   C8x C    21.4200  -21.1400
            8   O2a O    23.8700  -23.9400
            9   C1b C    25.0600  -23.2400
            10  C1b C    26.2500  -23.9400
            11  C1b C    27.4400  -23.2400
            12  C1b C    18.9700  -23.9400
            13  N1y N    17.7800  -23.2400
            14  C1x C    17.7800  -21.8400
            15  C1x C    16.5900  -21.1400
            16  C1x C    15.3300  -21.8400
            17  C1x C    15.3300  -23.2400
            18  C1x C    16.5200  -23.9400
            19  C5a C    29.8900  -23.2400
            20  C1b C    31.0800  -23.9400
            21  O1a O    32.2700  -23.2400
            22  O5a O    29.8900  -21.8400
BOND        23
            1     6   7 2
            2     7   2 1
            3    13  18 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8     8   9 1
            9     9  10 1
            10    2   3 2
            11   10  11 1
            12   11   1 1
            13    8   5 1
            14    1  19 1
            15   19  20 1
            16    3   4 1
            17   20  21 1
            18    3  12 1
            19    4   5 2
            20   12  13 1
            21   19  22 2
            22   13  14 1
            23    5   6 1
///
ENTRY       D08495                      Drug
NAME        Roxatidine acetate (BAN)
FORMULA     C19H28N2O4
EXACT_MASS  348.2049
MOL_WEIGHT  348.4366
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01481  Histamine receptor H2 antagonist
REMARK      ATC code: A02BA06
            Chemical structure group: DG00019
            Product (DG00019): D01467<JP>
EFFICACY    Anti-ulcerative, H2 receptor antagonist
TARGET      HRH2 [HSA:3274] [KO:K04150]
INTERACTION  
DBLINKS     CAS: 78628-28-1
            PubChem: 96025180
            ChEBI: 94758
            LigandBox: D08495
            NIKKAJI: J239.614I
ATOM        25
            1   N1b N    27.5100  -23.3100
            2   C8x C    18.9700  -21.2100
            3   C8y C    18.9700  -22.6100
            4   C8x C    20.2300  -23.3100
            5   C8y C    21.4200  -22.6100
            6   C8x C    21.4200  -21.2100
            7   C8x C    20.2300  -20.5100
            8   O2a O    22.6800  -23.3100
            9   C1b C    23.8700  -22.6100
            10  C1b C    25.0600  -23.3100
            11  C1b C    26.2500  -22.6100
            12  C1b C    17.7800  -23.3100
            13  N1y N    16.5900  -22.6100
            14  C1x C    16.5900  -21.2100
            15  C1x C    15.4000  -20.5100
            16  C1x C    14.1400  -21.2100
            17  C1x C    14.1400  -22.6100
            18  C1x C    15.3300  -23.3100
            19  C5a C    28.7000  -22.6100
            20  C1b C    29.8900  -23.2400
            21  O5a O    28.7000  -21.2100
            22  O7a O    31.1500  -22.5400
            23  C7a C    32.3400  -23.1700
            24  C1a C    33.5300  -22.4700
            25  O6a O    32.3400  -24.6400
BOND        26
            1     6   7 2
            2     7   2 1
            3    13  18 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8     8   9 1
            9     9  10 1
            10    2   3 2
            11   10  11 1
            12   11   1 1
            13    8   5 1
            14    3   4 1
            15    3  12 1
            16    4   5 2
            17   12  13 1
            18   13  14 1
            19    5   6 1
            20    1  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 2
///
ENTRY       D08496                      Drug
NAME        Rufloxacin hydrochloride;
            Qari (TN)
FORMULA     C17H18FN3O3S. HCl
EXACT_MASS  399.082
MOL_WEIGHT  399.8675
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA10
            Chemical structure group: DG00622
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 106017-08-7
            PubChem: 96025181
            LigandBox: D08496
ATOM        26
            1   C8y C    25.4100  -18.1300
            2   C8y C    24.2200  -18.8300
            3   C8y C    25.4100  -16.7300
            4   N4y N    26.6000  -18.8300
            5   C8y C    22.9600  -18.1300
            6   S2x S    24.2200  -20.2300
            7   C8y C    26.6000  -16.0300
            8   C8x C    24.2200  -15.9600
            9   C8x C    27.8600  -18.2000
            10  C1x C    26.6000  -20.3000
            11  N1y N    21.8400  -18.8300
            12  C8y C    22.9600  -16.6600
            13  C1x C    25.4100  -20.9300
            14  C8y C    27.8600  -16.7300
            15  O5x O    26.6000  -14.6300
            16  C1x C    21.8400  -20.3000
            17  C1x C    20.5800  -18.2700
            18  X   F    21.8400  -15.9600
            19  C6a C    28.9800  -16.1700
            20  C1x C    20.7200  -21.0700
            21  C1x C    19.3900  -18.9700
            22  O6a O    28.9800  -14.7700
            23  O6a O    30.1000  -16.8700
            24  N1y N    19.3900  -20.4400
            25  C1a C    18.2000  -21.2100
            26  X   Cl   32.6200  -19.6000
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    8  12 2
            26    9  14 2
            27   10  13 1
            28   21  24 1
///
ENTRY       D08497                      Drug
NAME        Rupatadine fumarate (JAN);
            Rinialer (TN);
            Rupafin (TN)
FORMULA     C26H26ClN3. C4H4O4
EXACT_MASS  531.1925
MOL_WEIGHT  532.0299
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4490
            ATC code: R06AX28
            Chemical structure group: DG01118
            Product (DG01118): D08497<JP>
EFFICACY    Antiallergic, H1 receptor antagonist, Platelet activating factor (PAF) antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
            PTAFR [HSA:5724] [KO:K04279]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 182349-12-8
            PubChem: 96025182
            LigandBox: D08497
ATOM        38
            1   O6a O    22.1892  -18.0970
            2   C6a C    23.3993  -17.3984
            3   C2b C    24.6095  -18.0970
            4   C2b C    25.8197  -17.3984
            5   C6a C    27.0298  -18.0970
            6   O6a O    28.2401  -17.3984
            7   O6a O    27.0298  -19.4943
            8   O6a O    23.3993  -16.0011
            9   C8y C    13.0288  -19.5110
            10  C2y C    14.2955  -18.9208
            11  C8y C    15.5547  -19.5374
            12  C8y C    15.8539  -20.8966
            13  C8y C    12.7056  -20.8840
            14  C1x C    14.9777  -21.9938
            15  C1x C    13.5747  -21.9841
            16  C8x C    17.1899  -21.3201
            17  C8x C    18.2248  -20.3748
            18  C8x C    17.9255  -19.0156
            19  N5x N    16.5895  -18.5921
            20  C8x C    12.0078  -18.5508
            21  C8x C    10.6657  -18.9550
            22  C8y C    10.3426  -20.3280
            23  C8x C    11.3636  -21.2882
            24  X   Cl    9.0272  -20.7244
            25  C2y C    14.3090  -17.5256
            26  C1x C    15.5197  -16.8420
            27  C1x C    15.5331  -15.4405
            28  N1y N    14.3262  -14.7281
            29  C1x C    13.1155  -15.4117
            30  C1x C    13.1020  -16.8131
            31  C1b C    14.3398  -13.3215
            32  C8y C    15.4735  -12.5605
            33  C8x C    16.7209  -13.2154
            34  C8y C    17.8356  -12.4666
            35  C8x C    17.8495  -11.0661
            36  N5x N    16.6020  -10.4112
            37  C8x C    15.4873  -11.1600
            38  C1a C    19.1618  -13.1669
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8    11  12 1
            9     9  13 1
            10   12  14 1
            11   10  11 1
            12   13  15 1
            13    9  10 1
            14   14  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   11  19 2
            20    9  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   13  23 2
            25   22  24 1
            26   10  25 2
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   25  30 1
            33   28  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   34  38 1
///
ENTRY       D08498                      Drug
NAME        Ruscogenin;
            Ruscorectal (TN)
FORMULA     C27H42O4
EXACT_MASS  430.3083
MOL_WEIGHT  430.62
REMARK      Same as: C08909
EFFICACY    Hemorrhoid agent
DBLINKS     CAS: 472-11-7
            PubChem: 96025183
            ChEBI: 8913
            LigandBox: D08498
            NIKKAJI: J5.950A
ATOM        31
            1   C1y C    19.8255  -15.5506
            2   C1z C    18.6348  -16.1810
            3   C1y C    20.9462  -16.2510
            4   C1y C    19.8255  -14.2198
            5   C1y C    18.6348  -17.5818
            6   C1x C    17.4441  -15.5506
            7   C1a C    18.6348  -14.8502
            8   O2x O    22.1370  -15.5506
            9   C1x C    20.9462  -17.5818
            10  C1z C    22.1370  -14.2198
            11  C1a C    18.8449  -13.2392
            12  C1y C    17.4441  -18.2122
            13  C1x C    16.2533  -16.1810
            14  C1x C    23.2576  -14.8502
            15  O2x O    22.1370  -12.8189
            16  C1y C    16.2533  -17.5118
            17  C1x C    17.4441  -19.5430
            18  C1x C    24.4484  -14.2198
            19  C1x C    23.2576  -12.1885
            20  C1z C    15.0627  -18.2122
            21  C2x C    16.2533  -20.2435
            22  C1y C    24.4484  -12.8890
            23  C2y C    15.0626  -19.5430
            24  C1y C    13.9419  -17.5118
            25  C1a C    15.0626  -16.8814
            26  C1a C    25.6391  -12.1885
            27  C1x C    13.9419  -20.2435
            28  C1x C    12.7512  -18.2122
            29  O1a O    13.9419  -16.1810
            30  C1y C    12.7512  -19.5430
            31  O1a O    11.6305  -20.2435
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1 #Down
            15   12  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 1 #Up
            25   22  26 1 #Down
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   27  30 1
            30   30  31 1 #Up
            31    5   9 1
            32    8  10 1
            33   13  16 1
            34   19  22 1
            35   21  23 2
            36   28  30 1
///
ENTRY       D08499                      Drug
NAME        Rutoside (INN);
            Rutin;
            Venoruton (TN)
FORMULA     C27H30O16
EXACT_MASS  610.1534
MOL_WEIGHT  610.5175
REMARK      Same as: C05625
            ATC code: C05CA01
            Chemical structure group: DG00302
EFFICACY    Vascular protectant
COMMENT     Bioflavonoid
            Drug acting on the complex of varicose symptoms
DBLINKS     CAS: 153-18-4
            PubChem: 96025184
            ChEBI: 28527
            PDB-CCD: RUT
            LigandBox: D08499
            NIKKAJI: J818D
ATOM        43
            1   C8y C    19.1800  -14.8400
            2   C8x C    19.1800  -16.2400
            3   C8y C    20.3700  -16.9400
            4   C8x C    20.3700  -14.1400
            5   C8y C    21.5600  -14.8400
            6   C8y C    21.5600  -16.2400
            7   C8y C    22.7500  -16.9400
            8   C8y C    24.0100  -16.2400
            9   C8y C    24.0100  -14.8400
            10  O2x O    22.8200  -14.1400
            11  C8y C    25.2000  -14.1400
            12  C8x C    26.3900  -14.8400
            13  C8y C    27.5800  -14.2100
            14  C8y C    27.5800  -12.8100
            15  C8x C    26.3900  -12.1100
            16  C8x C    25.2000  -12.8100
            17  O1a O    20.3700  -18.3400
            18  O1a O    17.9900  -14.1400
            19  O5x O    22.7500  -18.3400
            20  O1a O    28.7700  -12.1100
            21  O1a O    28.7700  -14.8400
            22  O2a O    25.3400  -16.9400
            23  C1y C    26.8100  -18.2700
            24  O2x O    26.8100  -19.6000
            25  C1y C    28.0000  -20.3000
            26  C1y C    29.1900  -19.6000
            27  C1y C    29.1900  -18.2700
            28  C1y C    28.0000  -17.5700
            29  O1a O    28.0000  -16.1700
            30  O1a O    30.3800  -17.5700
            31  O1a O    30.3800  -20.3000
            32  C1b C    27.9300  -21.7000
            33  O2a O    26.7400  -22.4000
            34  C1y C    25.5500  -21.7000
            35  O2x O    25.5500  -20.3000
            36  C1y C    24.3600  -19.6000
            37  C1y C    23.1700  -20.3000
            38  C1y C    23.1700  -21.7000
            39  C1y C    24.3600  -22.4000
            40  C1a C    24.3600  -18.2000
            41  O1a O    21.9800  -19.6000
            42  O1a O    21.9800  -22.4000
            43  O1a O    24.3600  -23.8000
BOND        47
            1     9  10 1
            2    13  21 1
            3    10   5 1
            4     8  22 1
            5    23  22 1 #Up
            6     9  11 1
            7     1   2 2
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 1
            16   28  23 1
            17    4   1 1
            18   28  29 1 #Down
            19   11  12 2
            20   27  30 1 #Up
            21   12  13 1
            22   26  31 1 #Down
            23   13  14 2
            24   25  32 1 #Up
            25   14  15 1
            26   32  33 1
            27   15  16 2
            28   34  33 1 #Up
            29   16  11 1
            30    5   6 1
            31    3  17 1
            32    6   7 1
            33    1  18 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  34 1
            40    7   8 1
            41   36  40 1 #Down
            42    7  19 2
            43   37  41 1 #Up
            44    8   9 2
            45   38  42 1 #Down
            46   14  20 1
            47   39  43 1 #Down
///
ENTRY       D08500                      Drug
NAME        Saccharin sodium;
            Hermesetas original (TN)
FORMULA     C7H4NO3S. Na
EXACT_MASS  204.981
MOL_WEIGHT  205.1663
REMARK      Same as: C12284
            Chemical structure group: DG01356
            Product (DG01356): D02192<JP>
EFFICACY    Sweetening
DBLINKS     CAS: 128-44-9
            PubChem: 96025185
            ChEBI: 32112
            LigandBox: D08500
            NIKKAJI: J5.174H
ATOM        13
            1   C8y C    23.4500  -17.3600
            2   C8y C    23.4500  -18.7600
            3   S2x S    24.7800  -19.1800
            4   N1x N    25.6200  -18.0600 #-
            5   C5x C    24.7800  -16.9400
            6   C8x C    21.0000  -18.7600
            7   C8x C    22.2600  -19.4600
            8   C8x C    22.2600  -16.6600
            9   C8x C    21.0000  -17.3600
            10  O5x O    25.1300  -15.5400
            11  O3c O    24.0800  -20.3700
            12  O3c O    25.9700  -19.8800
            13  Z   Na   27.3700  -18.1300 #+
BOND        13
            1     1   2 2
            2     6   7 2
            3     7   2 1
            4     1   8 1
            5     8   9 2
            6     9   6 1
            7     2   3 1
            8     5  10 2
            9     3   4 1
            10    3  11 2
            11    4   5 1
            12    3  12 2
            13    5   1 1
///
ENTRY       D08501            Mixture   Drug
NAME        Trolamine salicylate (USP);
            Salicylic acid trolamine;
            Salicylic acid triethanolamine;
            Arthricream (TN)
FORMULA     C6H15NO3. C7H6O3
EXACT_MASS  287.1369
MOL_WEIGHT  287.3089
COMPONENT   Trolamine [DR:D00215], Salicylic acid [DR:D00097]
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      ATC code: D03AX12
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, Keratolytic
COMMENT     Salicylic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 2174-16-5
            PubChem: 96025186
            LigandBox: D08501
ATOM        20
            1   C8y C    12.5203  -15.7950
            2   C8y C    13.7835  -16.4968
            3   C8x C    11.3272  -16.4968
            4   C6a C    12.5204  -14.3914
            5   C8x C    13.7835  -17.9004
            6   O1a O    14.9765  -15.7950
            7   C8x C    11.3272  -17.9004
            8   O6a O    13.7837  -13.6896
            9   O6a O    11.3274  -13.6896
            10  C8x C    12.5203  -18.6022
            11  N1c N    22.2752  -16.2161
            12  C1b C    22.2752  -14.8125
            13  C1b C    21.0597  -16.9179
            14  C1b C    23.4907  -16.9179
            15  C1b C    24.6893  -16.2257
            16  O1a O    25.8797  -16.9130
            17  C1b C    19.8611  -16.2257
            18  O1a O    18.6707  -16.9130
            19  C1b C    23.4907  -14.1107
            20  O1a O    24.6893  -14.8029
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   13  17 1
            17   17  18 1
            18   12  19 1
            19   19  20 1
///
ENTRY       D08502                      Drug
NAME        Salinomycin (INN);
            Procoxacin (TN)
FORMULA     C42H70O11
EXACT_MASS  750.4918
MOL_WEIGHT  750.9986
SEQUENCE    0 Mad  1 Ete  2 Mad  3 Mte  4 Man  5 Mad  6 Man  7 Mte  8 Mtk
            9 Etn  10 Mtk  11 Mtk  12 Mte  13 Mad  14 Etn
  TYPE      PK
SOURCE      Streptomyces albus [TAX:1888]
REMARK      Same as: C15690
EFFICACY    Antiprotozoal, Coccidiostat
COMMENT     Ionophore
DBLINKS     CAS: 53003-10-4
            PubChem: 96025187
            ChEBI: 80025
            LigandBox: D08502
            NIKKAJI: J3.516E
ATOM        53
            1   C1z C    29.0500  -17.5700
            2   C1x C    30.8700  -16.2400
            3   C1x C    29.4700  -16.2400
            4   O2x O    30.1700  -18.4100
            5   C1z C    31.2900  -17.5700
            6   C1y C    32.6900  -17.5700
            7   O2x O    33.3900  -18.7600
            8   C1y C    34.7900  -18.7600
            9   C1z C    35.4900  -17.5700
            10  C1x C    34.7900  -16.3800
            11  C1x C    33.3900  -16.3800
            12  C1z C    26.6000  -17.5700
            13  C2x C    26.6000  -18.9700
            14  C2x C    27.7900  -19.6700
            15  C1y C    29.0500  -18.9700
            16  O2x O    27.7900  -16.8700
            17  C1y C    24.1500  -16.1700
            18  C1y C    24.1500  -17.5700
            19  O2x O    25.3400  -18.2700
            20  C1y C    26.6000  -16.1700
            21  C1x C    25.3400  -15.4700
            22  C1c C    22.9600  -18.2700
            23  C5a C    21.7000  -17.5700
            24  C1c C    20.5100  -18.2700
            25  C1c C    19.3200  -17.5700
            26  C1c C    18.0600  -18.2700
            27  C1y C    16.8700  -17.5700
            28  C1b C    22.9600  -19.6700
            29  C1a C    24.1500  -20.3700
            30  O5a O    21.7000  -16.1700
            31  C1a C    20.5100  -19.6700
            32  O1a O    19.3200  -16.1700
            33  C1a C    18.0600  -19.6700
            34  C1y C    16.8700  -16.1700
            35  C1x C    15.6800  -15.4700
            36  C1x C    14.4200  -16.1700
            37  C1y C    14.4200  -17.5700
            38  O2x O    15.6800  -18.2700
            39  C1c C    13.1600  -18.2700
            40  C6a C    11.9700  -17.5700
            41  C1b C    13.1600  -19.6700
            42  C1a C    14.4200  -20.3700
            43  O6a O    10.7800  -18.2700
            44  O6a O    11.9700  -16.1700
            45  C1b C    36.8900  -17.5700
            46  C1a C    37.5900  -18.7600
            47  O1a O    36.1900  -16.3800
            48  C1a C    27.7900  -15.4700
            49  C1a C    22.9600  -15.4700
            50  C1a C    18.0600  -15.4700
            51  O1a O    30.2400  -19.6700
            52  C1a C    31.2900  -18.9700
            53  C1a C    35.4900  -19.9500
BOND        57
            1     2   3 1
            2     1   3 1 #Up
            3     1   4 1
            4     4   5 1
            5     2   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13   12  13 1 #Up
            14   13  14 2
            15   14  15 1
            16   15   1 1
            17    1  16 1
            18   12  16 1
            19   17  18 1
            20   18  19 1
            21   19  12 1
            22   12  20 1
            23   20  21 1
            24   17  21 1
            25   18  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  28 1 #Up
            32   28  29 1
            33   23  30 2
            34   24  31 1 #Up
            35   25  32 1 #Down
            36   26  33 1 #Down
            37   27  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   27  38 1
            43   37  39 1
            44   39  40 1
            45   39  41 1 #Up
            46   41  42 1
            47   40  43 1
            48   40  44 2
            49    9  45 1 #Down
            50   45  46 1
            51    9  47 1 #Up
            52   20  48 1 #Up
            53   17  49 1 #Up
            54   34  50 1 #Down
            55   15  51 1 #Down
            56    5  52 1 #Down
            57    8  53 1 #Down
///
ENTRY       D08503                      Drug
NAME        Toceranib (USAN)
FORMULA     C22H25FN4O2
EXACT_MASS  396.1962
MOL_WEIGHT  396.4579
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01363
EFFICACY    Antineoplastic (veterinary), Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of mast cell tumors in dogs
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
INTERACTION  
DBLINKS     CAS: 356068-94-5
            PubChem: 96025188
            PDB-CCD: BWC
            LigandBox: D08503
ATOM        29
            1   C8x C    17.1500   -5.8800
            2   C8x C    15.9600   -6.5800
            3   C8y C    15.9600   -7.9800
            4   C8x C    17.1500   -8.6800
            5   C8y C    18.3400   -7.9800
            6   C8y C    18.3400   -6.5800
            7   C2y C    19.7400   -8.4000
            8   C5x C    20.5100   -7.2800
            9   N1x N    19.7400   -6.1600
            10  X   F    14.7700   -8.6800
            11  O5x O    21.9100   -7.2800
            12  C2b C    19.7400   -9.8000
            13  C8y C    20.9300  -10.5000
            14  C8y C    20.9300  -11.9000
            15  C8y C    22.2600  -12.3200
            16  C8y C    23.0300  -11.2000
            17  N4x N    22.2600  -10.0800
            18  C1a C    19.7400  -12.7400
            19  C1a C    24.5000  -11.2000
            20  C5a C    22.2600  -13.7900
            21  O5a O    21.0700  -14.4900
            22  N1b N    23.5200  -14.4900
            23  C1b C    24.7100  -13.7900
            24  C1b C    25.9000  -14.4900
            25  N1y N    27.0900  -13.7900
            26  C1x C    28.4247  -14.2127
            27  C1x C    29.2391  -13.0740
            28  C1x C    28.4078  -11.9475
            29  C1x C    27.0796  -12.3900
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    3  10 1
            12    8  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   14  18 1
            21   16  19 1
            22   15  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  29 1
///
ENTRY       D08504                      Drug
NAME        Samarium Sm 153 lexidronam (USP);
            Samarium (153Sm) lexidronam (INN);
            Quadramet (TN)
FORMULA     C6H12N2O12P4. Sm. 5H
EXACT_MASS  585.8953
MOL_WEIGHT  583.4604
REMARK      ATC code: V10BX02
            Chemical structure group: DG01196
EFFICACY    Diagnostic, Radioactive agent
DBLINKS     CAS: 154427-83-5
            PubChem: 96025189
            LigandBox: D08504
ATOM        25
            1   C1b C    30.7593  -31.3108
            2   C1b C    32.0948  -31.3108
            3   N1c N    32.7274  -30.1159
            4   N1c N    30.0564  -30.1159
            5   O1c O    29.4208  -27.6563 #-
            6   P1b P    27.8779  -29.0612
            7   C1b C    28.7208  -30.1159
            8   C1b C    34.1333  -30.1159
            9   P1b P    35.0459  -29.1312
            10  O1c O    33.5733  -27.5863 #-
            11  O1c O    30.4781  -25.6213 #-
            12  O1c O    32.3751  -25.4810 #-
            13  P1b P    29.1443  -25.6213
            14  P1b P    33.7092  -25.4810
            15  C1b C    35.2492  -27.4504
            16  C1b C    27.8143  -27.4501
            17  O1c O    27.9503  -24.4976
            18  O1c O    34.9739  -24.5673
            19  O1c O    26.7539  -27.8675
            20  O1c O    36.0300  -28.0072
            21  O1c O    26.5436  -29.9044 #-
            22  O1c O    36.3103  -30.0444 #-
            23  O1c O    29.9167  -24.3561 #-
            24  O1c O    33.1472  -24.1458 #-
            25  Z   Sm   31.1500  -28.7000 #3+
BOND        23
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     4   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10   11  13 1
            11   12  14 1
            12    3  15 1
            13   15  14 1
            14    4  16 1
            15   16  13 1
            16   13  17 2
            17   14  18 2
            18    6  19 2
            19    9  20 2
            20    6  21 1
            21    9  22 1
            22   13  23 1
            23   14  24 1
///
ENTRY       D08505                      Drug
NAME        Sapropterin (INN)
FORMULA     C9H15N5O3
EXACT_MASS  241.1175
MOL_WEIGHT  241.2471
REMARK      ATC code: A16AX07
            Chemical structure group: DG00147
            Product (DG00147): D01798<JP/US>
EFFICACY    Antihyperphenylalaninemia
COMMENT     synthetic 6R-isomer of Tetrahydrobiopterin [CPD:C00272]
            Drug for metabolic disease treatment
DBLINKS     CAS: 62989-33-7
            PubChem: 96025190
            ChEBI: 59560
            PDB-CCD: H4B
            LigandBox: D08505
            NIKKAJI: J463.663E
ATOM        17
            1   N4x N    14.9952  -16.1921
            2   C8y C    14.9952  -17.5884
            3   N5x N    16.2518  -18.2865
            4   C8y C    16.2518  -15.4940
            5   C8y C    17.4387  -16.1921
            6   C8y C    17.4387  -17.5884
            7   N1x N    18.6255  -18.2865
            8   C1x C    19.8821  -17.5884
            9   C1y C    19.8821  -16.1921
            10  N1x N    18.6255  -15.4940
            11  C1c C    21.0689  -15.4940
            12  C1c C    22.2558  -16.1921
            13  C1a C    23.5124  -15.4940
            14  O1a O    22.2558  -17.5884
            15  O1a O    21.0689  -14.0977
            16  N1a N    13.8084  -18.2865
            17  O5x O    16.2518  -14.0977
BOND        18
            1     8   9 1
            2     9  10 1
            3    10   5 1
            4     4   1 1
            5     9  11 1
            6    11  12 1
            7    12  13 1
            8     1   2 1
            9    12  14 1 #Down
            10    2   3 2
            11   11  15 1 #Up
            12    3   6 1
            13    2  16 1
            14    5   4 1
            15    4  17 2
            16    5   6 2
            17    6   7 1
            18    7   8 1
///
ENTRY       D08506                      Drug
NAME        Sarafloxacin (INN)
FORMULA     C20H17F2N3O3
EXACT_MASS  385.1238
MOL_WEIGHT  385.3641
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01216
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 98105-99-8
            PubChem: 96025191
            LigandBox: D08506
            NIKKAJI: J134.054I
ATOM        28
            1   C8y C    22.3300  -15.1900
            2   C8y C    22.3300  -16.5900
            3   C8x C    23.5900  -17.2900
            4   C8y C    24.8500  -16.5900
            5   C8y C    24.8500  -15.1900
            6   C8x C    23.5900  -14.4900
            7   N4y N    26.0400  -17.2900
            8   C8x C    27.2300  -16.5900
            9   C8y C    27.2300  -15.1900
            10  C8y C    26.0400  -14.4900
            11  O5x O    26.0400  -13.0200
            12  C6a C    28.4200  -14.4900
            13  O6a O    29.6100  -15.1900
            14  O6a O    28.4200  -13.0200
            15  X   F    21.1400  -14.4900
            16  N1y N    21.1400  -17.2900
            17  C8y C    26.0400  -18.6900
            18  C8x C    24.8500  -19.3900
            19  C8x C    24.8500  -20.7900
            20  C8y C    26.0400  -21.4900
            21  C8x C    27.2300  -20.7900
            22  C8x C    27.2300  -19.3900
            23  X   F    26.0400  -22.8900
            24  C1x C    19.9500  -16.5900
            25  C1x C    18.6900  -17.2900
            26  N1x N    18.6900  -18.6900
            27  C1x C    19.8800  -19.3900
            28  C1x C    21.1400  -18.6900
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    9  12 1
            14   12  13 1
            15   12  14 2
            16    1  15 1
            17    2  16 1
            18    7  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   16  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   16  28 1
///
ENTRY       D08507                      Drug
NAME        Sarmazenil (INN);
            Sarmazol [veterinary] (TN)
FORMULA     C15H14ClN3O3
EXACT_MASS  319.0724
MOL_WEIGHT  319.743
EFFICACY    Antidote (benzodiazepines)
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 78771-13-8
            PubChem: 96025192
            LigandBox: D08507
            NIKKAJI: J344.582H
ATOM        22
            1   C8y C    36.4666  -20.1095
            2   N4y N    37.7334  -19.5231
            3   C8y C    38.9897  -20.1421
            4   C1x C    39.2852  -21.5005
            5   C8y C    36.1405  -21.4802
            6   N1y N    38.4072  -22.5943
            7   C5x C    37.0058  -22.5812
            8   C8x C    35.4491  -19.1479
            9   C8x C    34.1076  -19.5482
            10  C8x C    33.7815  -20.9189
            11  C8y C    34.7990  -21.8806
            12  X   Cl   34.4679  -23.2724
            13  O5x O    36.3812  -23.8506
            14  C8y C    39.9667  -19.1386
            15  N5x N    39.3142  -17.8993
            16  C8x C    37.9339  -18.1369
            17  C7a C    41.3698  -19.0845
            18  O7a O    42.1277  -20.2873
            19  O6a O    42.0121  -17.8659
            20  C1b C    43.5400  -20.2908
            21  C1a C    44.2409  -21.5119
            22  C1a C    39.0167  -23.8811
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13   11  12 1
            14    7  13 2
            15    3  14 2
            16   14  15 1
            17   15  16 2
            18    2  16 1
            19   14  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24    6  22 1
///
ENTRY       D08508                      Drug
NAME        Sarpogrelate (INN)
FORMULA     C24H31NO6
EXACT_MASS  429.2151
MOL_WEIGHT  429.506
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Chemical structure group: DG01333
            Product (DG01333): D01624<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Serotonin 5-HT2 receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 125926-17-2
            PubChem: 96025193
            LigandBox: D08508
            NIKKAJI: J379.799F
ATOM        31
            1   C8y C    19.9500  -17.9900
            2   O2a O    21.1400  -17.2900
            3   C8x C    18.7600  -17.2900
            4   C8y C    19.9500  -19.3900
            5   C1b C    22.3300  -17.9900
            6   C8x C    17.5000  -17.9900
            7   C8x C    18.7600  -20.0900
            8   C1c C    23.5900  -17.2900
            9   C8x C    17.5000  -19.3900
            10  O7a O    24.7800  -17.9900
            11  C1b C    23.5900  -15.8900
            12  C7a C    25.9700  -17.2900
            13  C1b C    27.2300  -17.9900
            14  C1b C    28.4200  -17.2900
            15  C6a C    29.6100  -17.9900
            16  O6a O    30.8700  -17.2900
            17  O6a O    25.9700  -15.8900
            18  O6a O    29.6100  -19.3900
            19  C1b C    21.1400  -20.0900
            20  C1b C    22.3300  -19.3900
            21  C8y C    23.5900  -20.0200
            22  C8x C    23.5900  -21.4200
            23  C8x C    24.7800  -22.1200
            24  C8x C    25.9700  -21.4200
            25  C8y C    25.9700  -20.0200
            26  C8x C    24.7800  -19.3200
            27  O2a O    27.2300  -19.3200
            28  C1a C    28.4200  -20.0200
            29  N1c N    22.3300  -15.1900
            30  C1a C    22.3300  -13.7900
            31  C1a C    21.1400  -15.8900
BOND        32
            1    15  16 1
            2     7   9 1
            3    12  17 2
            4    15  18 2
            5     1   2 1
            6     4  19 1
            7     1   3 2
            8    19  20 1
            9     1   4 1
            10   20  21 1
            11    2   5 1
            12    3   6 1
            13    4   7 2
            14    5   8 1
            15    6   9 2
            16   21  22 2
            17   22  23 1
            18   23  24 2
            19   24  25 1
            20   25  26 2
            21   26  21 1
            22    8  10 1
            23   25  27 1
            24    8  11 1
            25   27  28 1
            26   10  12 1
            27   11  29 1
            28   12  13 1
            29   29  30 1
            30   13  14 1
            31   29  31 1
            32   14  15 1
///
ENTRY       D08509                      Drug
NAME        Sermorelin (INN);
            Geref (TN)
FORMULA     C149H246N44O42S
EXACT_MASS  3355.8187
MOL_WEIGHT  3357.8821
SEQUENCE    Tyr Ala Asp Ala Ile Phe Thr Asn Ser Tyr Arg Lys Val Leu Gly Gln
            Leu Ser Ala Arg Lys Leu Leu Gln Asp Ile Met Ser Arg
  TYPE      Peptide
REMARK      ATC code: H01AC04 V04CD03
            Chemical structure group: DG00494
EFFICACY    Diagnostic (pituitary function determination), Growth hormone releasing hormone receptor agonist
COMMENT     Growth hormone releasing hormone (GH-RH) analog
TARGET      GHRHR [HSA:2692] [KO:K04584]
DBLINKS     CAS: 86168-78-7
            PubChem: 96025194
            ChEBI: 9118
ATOM        236
            1   C1c C    27.5779  -10.7092
            2   C1b C    27.5779  -12.0390
            3   N1b N    26.3880   -9.9392
            4   C5a C    28.8378   -9.9392
            5   C8y C    28.8378  -12.7390
            6   C5a C    25.1981  -10.7092
            7   N1b N    30.0277  -10.6392
            8   O5a O    28.8378   -8.6093
            9   C8x C    28.8378  -14.1389
            10  C8x C    30.0277  -12.0390
            11  C1c C    23.9382  -10.0092
            12  O5a O    25.1981  -12.0390
            13  C1c C    31.2176   -9.9392
            14  C8x C    30.0277  -14.8388
            15  C8x C    31.2176  -12.7390
            16  N1b N    22.7483  -10.7092
            17  C1c C    23.9382   -8.6093
            18  C5a C    32.4075  -10.6392
            19  C1c C    31.2176   -8.5393
            20  C8x C    31.2176  -14.1389
            21  C5a C    21.5584  -10.0092
            22  C1b C    25.2681   -7.9094
            23  C1a C    22.8183   -7.9094
            24  N1b N    33.6674   -9.9392
            25  O5a O    32.4075  -12.0390
            26  C1a C    32.4075   -7.9094
            27  O1a O    30.0277   -7.9094
            28  C1c C    20.3685  -10.7092
            29  O5a O    21.5584   -8.6093
            30  C1a C    25.2681   -6.5095
            31  C1c C    34.8573  -10.6392
            32  N1b N    19.1086  -10.0092
            33  C1a C    20.3685  -12.0390
            34  C5a C    36.0472   -9.9392
            35  C1b C    34.8573  -12.0390
            36  C5a C    17.9187  -10.7092
            37  N1b N    37.3071  -10.6392
            38  O5a O    36.0472   -8.5393
            39  C5a C    36.1172  -12.7390
            40  C1c C    16.7288  -10.0092
            41  O5a O    17.9187  -12.1090
            42  C1c C    38.4970   -9.9392
            43  N1a N    36.1172  -14.0689
            44  O5a O    37.3071  -12.0390
            45  N1b N    15.4689  -10.7092
            46  C1b C    16.7288   -8.6093
            47  C5a C    39.6869  -10.6392
            48  C1b C    38.4970   -8.5393
            49  C5a C    14.2790  -10.0092
            50  C6a C    17.9187   -7.9094
            51  N1b N    40.8768   -9.9392
            52  O5a O    39.6869  -12.0390
            53  O1a O    39.6869   -7.9094
            54  C1c C    13.0891  -10.7092
            55  O5a O    14.2790   -8.6093
            56  O6a O    19.1086   -8.6093
            57  O6a O    17.9187   -6.5095
            58  C1c C    42.1367  -10.6392
            59  N1b N    11.8992  -10.0092
            60  C1a C    13.0891  -12.1090
            61  C1b C    43.3266   -9.9392
            62  C5a C    42.1367  -12.0390
            63  C5a C    10.6393  -10.7092
            64  C8y C    43.3266   -8.5393
            65  N1b N    43.3266  -12.6690
            66  O5a O    40.8768  -12.6690
            67  C1c C     9.4494  -10.0092
            68  O5a O    10.6393  -12.1090
            69  C8x C    44.5165   -7.8394
            70  C8x C    42.1367   -7.8394
            71  C1c C    43.3266  -14.9088
            72  C1b C     9.4494   -8.6793
            73  N1a N     8.2595  -10.7092
            74  C8x C    44.5165   -6.4395
            75  C8x C    42.1367   -6.5095
            76  C5a C    42.1367  -15.6087
            77  C1b C    44.5165  -15.6087
            78  C8y C    10.6393   -7.9794
            79  C8y C    43.3266   -5.7396
            80  N1b N    42.1367  -17.0086
            81  O5a O    40.8768  -14.9088
            82  C1b C    44.5165  -17.0086
            83  C8x C    11.8992   -8.6093
            84  C8x C    10.6393   -6.5795
            85  O1a O    43.3266   -4.4097
            86  C1c C    40.8768  -17.7086
            87  C1b C    45.7764  -17.7086
            88  C8x C    13.0891   -7.9094
            89  C8x C    11.8292   -5.8795
            90  C5a C    39.6869  -17.0086
            91  C1b C    40.8768  -19.1085
            92  N1b N    45.7764  -19.0385
            93  C8y C    13.0891   -6.5795
            94  N1b N    38.4970  -17.7086
            95  O5a O    39.6869  -15.6087
            96  C1b C    42.1367  -19.7384
            97  C2c C    44.5165  -19.7384
            98  O1a O    14.2790   -5.8795
            99  C1c C    37.2371  -17.0086
            100 C1b C    42.1367  -21.1383
            101 N1a N    44.5165  -21.1383
            102 N2a N    43.3266  -19.0385
            103 C5a C    36.0472  -17.6386
            104 C1c C    37.2371  -15.6087
            105 C1b C    43.3266  -21.8382
            106 N1b N    34.8573  -16.9386
            107 O5a O    36.0472  -19.0385
            108 C1a C    38.4270  -14.9088
            109 C1a C    35.9772  -14.9088
            110 N1a N    43.3266  -23.2381
            111 C1c C    33.5974  -17.6386
            112 C5a C    32.4075  -16.9386
            113 C1b C    33.5974  -19.0385
            114 N1b N    31.2176  -17.6386
            115 O5a O    32.4075  -15.5388
            116 C1c C    32.4075  -19.7384
            117 C1b C    29.9577  -16.9386
            118 C1a C    31.1476  -19.0385
            119 C1a C    32.4075  -21.0683
            120 C5a C    28.7678  -17.5686
            121 N1b N    27.5779  -16.8686
            122 O5a O    28.7678  -18.9685
            123 C1c C    26.3180  -17.5686
            124 C5a C    25.1281  -16.8686
            125 C1b C    26.3180  -18.9685
            126 N1b N    23.9382  -17.5686
            127 O5a O    25.1281  -15.4688
            128 C1b C    25.1281  -19.6684
            129 C1c C    22.7483  -16.8686
            130 C5a C    25.1281  -21.0683
            131 C5a C    21.4884  -17.5686
            132 C1b C    22.7483  -15.4688
            133 N1a N    26.3180  -21.6982
            134 O5a O    23.9382  -21.6982
            135 N1b N    20.2985  -16.8686
            136 O5a O    21.4884  -18.9685
            137 C1c C    21.4884  -14.8388
            138 C1c C    19.1086  -17.5686
            139 C1a C    21.4884  -13.4389
            140 C1a C    20.2985  -15.4688
            141 C5a C    17.8487  -16.8686
            142 C1b C    19.1086  -18.9685
            143 N1b N    16.6588  -17.5686
            144 O5a O    17.8487  -15.4688
            145 O1a O    17.8487  -19.6684
            146 C1c C    15.4689  -16.8686
            147 C5a C    14.2090  -17.5686
            148 C1a C    15.4689  -15.4688
            149 N1b N    13.0191  -16.8686
            150 O5a O    14.2090  -18.9685
            151 C1c C    11.8292  -17.5686
            152 C5a C    11.8292  -18.9685
            153 C1b C    10.6393  -16.8686
            154 N1b N    10.5693  -19.6684
            155 O5a O    13.0191  -19.6684
            156 C1b C    10.6393  -15.4688
            157 C1c C    10.5693  -21.0683
            158 C1b C     9.3794  -14.8388
            159 C5a C     9.3794  -21.6982
            160 C1b C    11.8292  -21.6982
            161 N1b N     8.1895  -15.4688
            162 N1b N     9.3794  -23.0981
            163 O5a O     8.1895  -21.0683
            164 C1b C    13.0191  -21.0683
            165 C2c C     8.1895  -16.8686
            166 C1c C    10.5693  -23.7981
            167 C1b C    14.2090  -21.6982
            168 N1a N     6.9296  -17.5686
            169 N2a N     9.3794  -17.5686
            170 C5a C    10.5693  -25.1980
            171 C1b C    11.8292  -23.0981
            172 C1b C    15.4689  -20.9983
            173 N1b N    11.7592  -25.8979
            174 O5a O     9.3794  -25.8979
            175 C1c C    13.0191  -23.7981
            176 N1a N    16.6588  -21.6982
            177 C1c C    11.7592  -27.2978
            178 C1a C    13.0191  -25.1980
            179 C1a C    14.2090  -23.0981
            180 C5a C    13.0191  -27.9977
            181 C1b C    10.5693  -27.9977
            182 N1b N    14.2090  -27.2978
            183 O5a O    13.0191  -29.3976
            184 C1c C    10.5693  -29.3976
            185 C1c C    15.4689  -27.9977
            186 C1a C     9.3094  -30.0976
            187 C1a C    11.7592  -30.0976
            188 C5a C    16.6588  -27.2978
            189 C1b C    15.4689  -29.3976
            190 N1b N    17.9187  -27.9977
            191 O5a O    16.6588  -25.8979
            192 C1b C    16.6588  -30.0976
            193 C1c C    19.1086  -27.2978
            194 C5a C    16.6588  -31.5674
            195 C5a C    20.2985  -27.9977
            196 C1b C    19.1086  -25.8979
            197 N1a N    17.8487  -32.2674
            198 O5a O    15.3989  -32.1974
            199 N1b N    21.5584  -27.3678
            200 O5a O    20.2985  -29.4676
            201 C6a C    20.3685  -25.1980
            202 C1c C    22.8183  -28.0677
            203 O6a O    21.5584  -25.8979
            204 O6a O    20.3685  -23.7981
            205 C5a C    24.0082  -27.3678
            206 C1c C    22.8183  -29.4676
            207 N1b N    25.1981  -28.0677
            208 O5a O    24.0082  -25.9679
            209 C1b C    21.5584  -30.1675
            210 C1a C    24.0082  -30.1675
            211 C1c C    26.4580  -27.3678
            212 C1a C    21.5584  -31.5674
            213 C5a C    27.6479  -27.9977
            214 C1b C    26.4580  -25.9679
            215 N1b N    28.9078  -27.2978
            216 O5a O    27.6479  -29.4676
            217 C1b C    27.6479  -25.1980
            218 C1c C    30.0977  -27.9977
            219 S2a S    27.6479  -23.7981
            220 C5a C    31.2876  -27.2978
            221 C1b C    30.0977  -29.3976
            222 C1a C    28.8378  -23.0981
            223 N1b N    32.5475  -27.9977
            224 O5a O    31.2876  -25.8979
            225 O1a O    28.8378  -30.1675
            226 C1c C    33.8074  -27.2978
            227 C1b C    33.8074  -25.8279
            228 C5a C    34.9973  -27.9277
            229 C1b C    35.0673  -25.1280
            230 N1a N    36.1872  -27.2278
            231 O5a O    34.9973  -29.3976
            232 C1b C    35.0673  -23.7281
            233 N1b N    36.3272  -23.0281
            234 C2c C    36.3272  -21.6283
            235 N1a N    37.5171  -20.8583
            236 N2a N    35.0673  -20.9283
BOND        238
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   19  27 1
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   28  32 1
            32   28  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 1
            45   40  46 1
            46   42  47 1
            47   42  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   50  57 2
            57   51  58 1
            58   54  59 1
            59   54  60 1
            60   58  61 1
            61   58  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 2
            66   63  67 1
            67   63  68 2
            68   64  69 2
            69   64  70 1
            70   65  71 1
            71   67  72 1
            72   67  73 1
            73   69  74 1
            74   70  75 2
            75   71  76 1
            76   71  77 1
            77   72  78 1
            78   74  79 2
            79   76  80 1
            80   76  81 2
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   79  85 1
            85   80  86 1
            86   82  87 1
            87   83  88 1
            88   84  89 2
            89   86  90 1
            90   86  91 1
            91   87  92 1
            92   88  93 2
            93   90  94 1
            94   90  95 2
            95   91  96 1
            96   92  97 1
            97   93  98 1
            98   94  99 1
            99   96 100 1
            100  97 101 1
            101  97 102 2
            102  99 103 1
            103  99 104 1
            104 100 105 1
            105 103 106 1
            106 103 107 2
            107 104 108 1
            108 104 109 1
            109 105 110 1
            110 106 111 1
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 112 115 2
            115 113 116 1
            116 114 117 1
            117 116 118 1
            118 116 119 1
            119 117 120 1
            120 120 121 1
            121 120 122 2
            122 121 123 1
            123 123 124 1
            124 123 125 1
            125 124 126 1
            126 124 127 2
            127 125 128 1
            128 126 129 1
            129 128 130 1
            130 129 131 1
            131 129 132 1
            132 130 133 1
            133 130 134 2
            134 131 135 1
            135 131 136 2
            136 132 137 1
            137 135 138 1
            138 137 139 1
            139 137 140 1
            140 138 141 1
            141 138 142 1
            142 141 143 1
            143 141 144 2
            144 142 145 1
            145 143 146 1
            146 146 147 1
            147 146 148 1
            148 147 149 1
            149 147 150 2
            150 149 151 1
            151 151 152 1
            152 151 153 1
            153 152 154 1
            154 152 155 2
            155 153 156 1
            156 154 157 1
            157 156 158 1
            158 157 159 1
            159 157 160 1
            160 158 161 1
            161 159 162 1
            162 159 163 2
            163 160 164 1
            164 161 165 1
            165 162 166 1
            166 164 167 1
            167 165 168 1
            168 165 169 2
            169 166 170 1
            170 166 171 1
            171 167 172 1
            172 170 173 1
            173 170 174 2
            174 171 175 1
            175 172 176 1
            176 173 177 1
            177 175 178 1
            178 175 179 1
            179 177 180 1
            180 177 181 1
            181 180 182 1
            182 180 183 2
            183 181 184 1
            184 182 185 1
            185 184 186 1
            186 184 187 1
            187 185 188 1
            188 185 189 1
            189 188 190 1
            190 188 191 2
            191 189 192 1
            192 190 193 1
            193 192 194 1
            194 193 195 1
            195 193 196 1
            196 194 197 1
            197 194 198 2
            198 195 199 1
            199 195 200 2
            200 196 201 1
            201 199 202 1
            202 201 203 1
            203 201 204 2
            204 202 205 1
            205 202 206 1
            206 205 207 1
            207 205 208 2
            208 206 209 1
            209 206 210 1
            210 207 211 1
            211 209 212 1
            212 211 213 1
            213 211 214 1
            214 213 215 1
            215 213 216 2
            216 214 217 1
            217 215 218 1
            218 217 219 1
            219 218 220 1
            220 218 221 1
            221 219 222 1
            222 220 223 1
            223 220 224 2
            224 221 225 1
            225 223 226 1
            226 226 227 1
            227 226 228 1
            228 227 229 1
            229 228 230 1
            230 228 231 2
            231 229 232 1
            232 232 233 1
            233 233 234 1
            234 234 235 1
            235 234 236 2
            236  15  20 1
            237  75  79 1
            238  89  93 1
///
ENTRY       D08510                      Drug
NAME        Sertaconazole nitrate;
            Ertaczo (TN);
            Zalain (TN)
FORMULA     C20H15Cl3N2OS. HNO3
EXACT_MASS  498.9927
MOL_WEIGHT  500.7827
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      ATC code: D01AC14 G01AF19
            Chemical structure group: DG00370
            Product (DG00370): D08510<US>
EFFICACY    Antifungal
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 99592-39-9
            PubChem: 96025195
            ChEBI: 83687
            LigandBox: D08510
ATOM        31
            1   C8y C    17.7800  -15.9600
            2   C8x C    17.7800  -17.3600
            3   C8y C    18.9700  -18.0600
            4   C8y C    20.2300  -17.3600
            5   C8x C    20.2300  -15.9600
            6   C8x C    18.9700  -15.2600
            7   X   Cl   16.5200  -15.2600
            8   X   Cl   18.9700  -19.4600
            9   C1c C    21.4200  -18.0600
            10  O2a O    22.6800  -17.3600
            11  C1b C    23.8700  -18.0600
            12  C1b C    21.4200  -19.4600
            13  N4y N    22.6100  -20.1600
            14  C8x C    23.0300  -21.4900
            15  N5x N    24.4300  -21.4900
            16  C8x C    24.9200  -20.1600
            17  C8x C    23.8000  -19.3200
            18  C8y C    25.0600  -17.3600
            19  C8y C    26.1800  -18.1300
            20  C8y C    27.3000  -17.3600
            21  S2x S    26.8100  -16.0300
            22  C8x C    25.4100  -16.0300
            23  C8x C    26.1800  -19.3900
            24  C8x C    27.4400  -20.0900
            25  C8x C    28.6300  -19.3900
            26  C8y C    28.6300  -17.9900
            27  X   Cl   29.8900  -17.2200
            28  N2b N    32.6900  -20.5100 #+
            29  O3a O    32.6900  -19.1100
            30  O3a O    33.8800  -21.2100 #-
            31  O1b O    31.5000  -21.2100
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   13  17 1
            19   11  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25   19  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   20  26 2
            30   26  27 1
            31   28  29 2
            32   28  30 1
            33   28  31 1
///
ENTRY       D08511                      Drug
NAME        Setiptiline (INN)
FORMULA     C19H19N
EXACT_MASS  261.1518
MOL_WEIGHT  261.3609
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
REMARK      Chemical structure group: DG01231
            Product (DG01231): D02034<JP>
EFFICACY    Antidepressant, alpha2-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 57262-94-9
            PubChem: 96025196
            ChEBI: 135076
            LigandBox: D08511
            NIKKAJI: J22.942C
ATOM        20
            1   C2y C    23.3800  -17.8500
            2   C8y C    22.5400  -16.7300
            3   C8y C    22.8900  -15.4000
            4   C1x C    24.1500  -14.7700
            5   C2y C    24.7800  -17.8500
            6   C8y C    25.4100  -15.4000
            7   C8y C    25.6900  -16.8000
            8   C8x C    21.9100  -14.4200
            9   C8x C    20.5800  -14.7700
            10  C8x C    20.2300  -16.1700
            11  C8x C    21.2100  -17.0800
            12  C8x C    27.0200  -17.2200
            13  C8x C    28.0700  -16.3100
            14  C8x C    27.7900  -14.9100
            15  C8x C    26.4600  -14.4900
            16  C1x C    22.6800  -19.0400
            17  N1y N    23.3800  -20.2300
            18  C1x C    24.7800  -20.2300
            19  C1x C    25.4800  -19.0400
            20  C1a C    22.6100  -21.4200
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    5  19 1
            23   17  20 1
///
ENTRY       D08512                      Drug
NAME        Sevelamer (INN);
            Renagel (TN)
FORMULA     ((C3H7N)mon. (C3H5ClO)mon)co
REMARK      ATC code: V03AE02
            Chemical structure group: DG01161
            Product (DG01161): D01983<JP/US> D06642<US>
EFFICACY    Antihyperphosphatemic
INTERACTION  
DBLINKS     CAS: 52757-95-6
            PubChem: 96025197
            LigandBox: D08512
ATOM        9
            1   C1b C    12.4833  -16.4150
            2   C2b C    13.1978  -16.0025
            3   N1a N    11.5589  -15.9325
            4   C2a C    14.3323  -16.5550
            5   C1y C    21.8283  -16.4567
            6   C1b C    22.8928  -15.7642
            7   X   Cl   24.1673  -16.4567
            8   O2x O    20.9039  -15.6242
            9   C1x C    19.9794  -16.4567
BOND        8
            1     2   4 2
            2     1   2 1
            3     1   3 1
            4     5   6 1
            5     6   7 1
            6     5   8 1
            7     8   9 1
            8     9   5 1
BRACKET     1     9.8700  -16.8700    9.8700  -15.2600
            1    16.1700  -15.3300   16.1700  -16.9400
            1  MON
  ORIGINAL  1    1   2   3   4
  REPEAT    1 
            2    19.6700  -16.8000   19.6700  -15.3300
            2    24.9900  -15.2600   24.9900  -16.7300
            2  MON
  ORIGINAL  2    5   6   7   8   9
  REPEAT    2 
            3     9.2400  -17.5700    9.2400  -14.7700
            3    27.5100  -14.7000   27.5100  -17.5000
            3  co
  ORIGINAL  3    1   2   3   4   5   6   7   8   9
  REPEAT    3 
///
ENTRY       D08513                      Drug
NAME        Sibutramine (INN);
            Butramin (TN)
FORMULA     C17H26ClN
EXACT_MASS  279.1754
MOL_WEIGHT  279.848
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01704  Phenethylamine anorexic
REMARK      Same as: C07247
            ATC code: A08AA10
            Chemical structure group: DG00108
EFFICACY    Appetite suppressant, Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
INTERACTION  
DBLINKS     CAS: 106650-56-0
            PubChem: 96025198
            ChEBI: 9137
            LigandBox: D08513
            NIKKAJI: J247.963J
ATOM        19
            1   C1z C    16.3100  -20.3700
            2   C8y C    15.1200  -21.0700
            3   C1c C    17.5000  -21.0700
            4   C1x C    17.2900  -19.3900
            5   C1x C    15.3300  -19.3900
            6   C8x C    15.1200  -22.4700
            7   C8x C    13.8600  -20.3700
            8   N1c N    18.7600  -20.3700
            9   C1x C    16.3100  -18.4100
            10  C8x C    13.8600  -23.1700
            11  C8x C    12.6000  -21.0700
            12  C1a C    19.9500  -21.0700
            13  C8y C    12.6000  -22.4700
            14  X   Cl   11.4100  -23.1700
            15  C1a C    18.7772  -18.9701
            16  C1b C    17.4828  -22.4699
            17  C1c C    18.6992  -23.1924
            18  C1a C    19.9226  -22.5061
            19  C1a C    18.6820  -24.5700
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14    5   9 1
            15   11  13 2
            16    8  15 1
            17    3  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D08514                      Drug
NAME        Sildenafil (INN);
            Aphrodil (TN)
FORMULA     C22H30N6O4S
EXACT_MASS  474.2049
MOL_WEIGHT  474.5764
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07259
            ATC code: G04BE03
            Chemical structure group: DG00484
            Product (DG00484): D02229<JP/US>
EFFICACY    Vasodilator, Impotence therapy, Phosphodiesterase V inhibitor
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 139755-83-2
            PubChem: 96025199
            ChEBI: 9139
            PDB-CCD: VIA
            LigandBox: D08514
            NIKKAJI: J897.167F
ATOM        33
            1   C8y C    19.3005  -16.9780
            2   C8y C    20.4929  -16.2766
            3   C8y C    19.3005  -18.3808
            4   C8x C    18.0379  -16.2766
            5   N5x N    21.6853  -16.9780
            6   N4x N    20.4929  -14.8737
            7   C8x C    18.0379  -19.0822
            8   O2a O    20.4929  -19.0822
            9   C8y C    16.8455  -16.9780
            10  C8y C    22.9479  -16.2766
            11  C8y C    21.6853  -14.1723
            12  C8x C    16.8455  -18.3808
            13  C1b C    21.6853  -18.3808
            14  S4a S    15.6531  -16.2766
            15  C8y C    22.9480  -14.8737
            16  C8y C    24.2806  -16.6974
            17  C1a C    22.8778  -19.0822
            18  N1y N    14.4607  -16.9780
            19  O3c O    16.6351  -15.2946
            20  O3c O    14.6711  -15.2946
            21  N4y N    24.2806  -14.4529
            22  N5x N    25.1223  -15.5751
            23  C1b C    24.7015  -18.0301
            24  C1x C    14.4607  -18.3808
            25  C1x C    13.1981  -16.2766
            26  C1a C    24.7015  -13.1202
            27  C1b C    26.0342  -18.3107
            28  C1x C    13.1981  -19.0822
            29  C1x C    12.0057  -16.9780
            30  C1a C    26.4550  -19.6434
            31  N1y N    12.0057  -18.3808
            32  C1a C    10.8133  -19.0822
            33  O5x O    21.6853  -12.7694
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   31  32 1
            32    9  12 2
            33   11  15 1
            34   21  22 1
            35   29  31 1
            36   11  33 2
///
ENTRY       D08515                      Drug
NAME        Silibinin (INN);
            Silymarin I;
            Legalon (TN)
FORMULA     C25H22O10
EXACT_MASS  482.1213
MOL_WEIGHT  482.4362
SOURCE      Silybum marianum [TAX:92921]
REMARK      Same as: C07610
            ATC code: A05BA03
EFFICACY    Hepatoprotectant
COMMENT     Flavonolignan
DBLINKS     CAS: 22888-70-6
            PubChem: 96025200
            ChEBI: 9144
            LigandBox: D08515
            NIKKAJI: J11.473A
ATOM        35
            1   C1y C    29.3300  -20.0900
            2   C8y C    30.5200  -20.7900
            3   C1y C    29.3300  -18.6900
            4   O2x O    28.0700  -20.7900
            5   C8x C    31.7100  -20.0900
            6   C8x C    30.5200  -22.1900
            7   O2x O    28.0700  -17.9900
            8   C1b C    30.5200  -17.9900
            9   C8y C    26.8800  -20.0900
            10  C8y C    32.9000  -20.7900
            11  C8x C    31.7100  -22.8900
            12  C8y C    26.8800  -18.6900
            13  O1a O    31.7100  -18.6900
            14  C8x C    25.6900  -20.7900
            15  C8y C    32.9000  -22.1900
            16  O2a O    34.1600  -20.0900
            17  C8x C    25.6900  -17.9900
            18  C8y C    24.4300  -20.0900
            19  O1a O    34.1600  -22.8900
            20  C1a C    35.3500  -20.8600
            21  C8x C    24.4300  -18.6900
            22  C1y C    23.2400  -20.7900
            23  O2x O    22.0500  -20.0900
            24  C1y C    23.2400  -22.1900
            25  C8y C    20.7900  -20.7900
            26  C5x C    22.0500  -22.8900
            27  O1a O    24.4300  -22.8900
            28  C8y C    20.7900  -22.1900
            29  C8x C    19.6000  -20.0900
            30  O5x O    22.0500  -24.2900
            31  C8y C    19.6000  -22.8900
            32  C8y C    18.4100  -20.7900
            33  C8x C    18.4100  -22.1900
            34  O1a O    19.6000  -24.2900
            35  O1a O    17.1500  -20.0900
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   22  18 1 #Down
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Up
            27   25  28 2
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31   29  32 2
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35    9  12 2
            36   11  15 1
            37   18  21 1
            38   26  28 1
            39   32  33 1
///
ENTRY       D08516                      Drug
NAME        Sitagliptin (USAN)
FORMULA     C16H15F6N5O
EXACT_MASS  407.1181
MOL_WEIGHT  407.3136
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      ATC code: A10BH01
            Chemical structure group: DG00118
            Product (DG00118): D06645<JP/US>
            Product (mixture): D10261<US> D11064<JP> D11066<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes mellitus and related disorders
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 486460-32-6
            PubChem: 96025201
            ChEBI: 40237
            PDB-CCD: 715
            LigandBox: D08516
ATOM        28
            1   C8y C    17.9900  -15.6100
            2   C8x C    17.9900  -17.0100
            3   C8y C    19.1800  -17.7100
            4   C8y C    20.4400  -17.0100
            5   C8x C    20.4400  -15.6100
            6   C8y C    19.1800  -14.9100
            7   X   F    19.1800  -13.5100
            8   X   F    19.1800  -19.1100
            9   X   F    16.8000  -14.9100
            10  C1b C    21.6300  -17.7100
            11  C1c C    22.8900  -17.0100
            12  C1b C    24.0100  -17.7100
            13  C5a C    25.2000  -17.0100
            14  N1y N    26.3900  -17.7100
            15  O5a O    25.2000  -15.6100
            16  N1a N    22.8900  -15.6100
            17  C1x C    26.3900  -19.1100
            18  C1x C    27.6500  -19.8100
            19  N4y N    28.8400  -19.1100
            20  C8y C    28.8400  -17.7100
            21  C1x C    27.6500  -17.0100
            22  C8y C    30.1700  -19.5300
            23  N5x N    31.0100  -18.4100
            24  N5x N    30.1700  -17.2900
            25  C1d C    30.1700  -20.9300
            26  X   F    30.1700  -22.3300
            27  X   F    31.5700  -20.9300
            28  X   F    28.7700  -20.9300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     1   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   11  16 1 #Up
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1
///
ENTRY       D08517                      Drug
NAME        Sitaxentan sodium (USAN);
            Thelin (TN)
FORMULA     C18H15ClN2O6S2. Na
EXACT_MASS  476.9958
MOL_WEIGHT  477.8943
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
REMARK      ATC code: C02KX03
            Chemical structure group: DG00267
EFFICACY    Antihypertensive, Endothelin receptor type A antagonist
COMMENT     Treatment of congestive heart failure, ischemic deficits in patients with subarachnoid, treatment of hypertension, and treatment of prostate cancer
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 210421-74-2
            PubChem: 96025202
            LigandBox: D08517
ATOM        30
            1   C8y C    18.2700  -17.6400
            2   C8y C    18.2700  -19.0400
            3   C8x C    19.5300  -19.7400
            4   C8y C    20.7200  -19.0400
            5   C8y C    20.7200  -17.6400
            6   C8x C    19.5300  -16.9400
            7   O2x O    16.9400  -17.2900
            8   C1x C    16.1700  -18.4800
            9   O2x O    17.0800  -19.5300
            10  C1a C    21.9100  -20.1600
            11  C1b C    21.9100  -16.9400
            12  C5a C    23.1700  -17.6400
            13  C8y C    24.3600  -16.9400
            14  C8y C    25.6200  -17.5000
            15  C8x C    26.5300  -16.4500
            16  C8x C    25.9000  -15.2600
            17  S2x S    24.5000  -15.5400
            18  S4a S    25.9000  -18.8300
            19  O3c O    24.5700  -19.1100
            20  O3c O    26.2500  -20.2300
            21  N1b N    27.2300  -18.5500
            22  C8y C    28.6300  -19.1100
            23  O2x O    28.9100  -20.4400
            24  N5x N    30.3100  -20.5800
            25  C8y C    30.8000  -19.3200
            26  C8y C    29.7500  -18.4100
            27  X   Cl   29.8900  -17.0100
            28  C1a C    32.2000  -19.0400
            29  O5a O    23.1700  -19.0400
            30  Z   Na   27.9300  -13.7900
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9   2 1
            11    4  10 1
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   14  18 1
            21   18  19 2
            22   18  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
            30   26  27 1
            31   25  28 1
            32   12  29 2
///
ENTRY       D08518                      Drug
NAME        beta-Sitosterol;
            Harzol (TN)
FORMULA     C29H50O
EXACT_MASS  414.3862
MOL_WEIGHT  414.7067
REMARK      Same as: C01753
EFFICACY    Antihyperlipidemic
DBLINKS     CAS: 83-46-5
            PubChem: 96025203
            ChEBI: 27693
            LigandBox: D08518
            NIKKAJI: J4.633G
ATOM        30
            1   C1y C    17.5216  -18.5772
            2   C1y C    18.6391  -17.8787
            3   C1y C    16.2641  -17.8787
            4   C1x C    17.5215  -19.9743
            5   C1z C    18.6391  -16.4816
            6   C1x C    21.1538  -17.8787
            7   C1z C    15.0766  -18.5772
            8   C1x C    16.2640  -16.4816
            9   C2x C    16.2641  -20.6029
            10  C1y C    19.8965  -15.7831
            11  C1x C    17.4516  -15.7831
            12  C1a C    18.5690  -15.1544
            13  C1x C    21.1539  -16.4816
            14  C2y C    15.0766  -19.9743
            15  C1x C    13.8891  -17.8787
            16  C1a C    15.0765  -17.3199
            17  C1c C    19.8965  -14.4559
            18  C1x C    13.8891  -20.6728
            19  C1x C    12.7016  -18.5772
            20  C1b C    21.0141  -13.7574
            21  C1a C    18.7090  -13.7574
            22  C1y C    12.7016  -19.9743
            23  C1b C    22.2016  -14.4559
            24  O1a O    11.5142  -20.6029
            25  C1c C    23.3891  -13.7574
            26  C1c C    24.5766  -14.4559
            27  C1b C    22.2016  -13.0589
            28  C1a C    25.7641  -13.7574
            29  C1a C    24.5766  -15.9228
            30  C1a C    22.2016  -11.7317
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 2
            32   10  13 1
            33   19  22 1
///
ENTRY       D08519                      Drug
NAME        Smectite;
            Smecta (TN)
EFFICACY    Antacid, Antidiarrheal
DBLINKS     CAS: 12199-37-0
            PubChem: 96025204
///
ENTRY       D08520                      Drug
NAME        Sobrerol;
            Cyclidrol;
            Mucoflux (TN);
            Sobrepin (TN)
FORMULA     C10H18O2
EXACT_MASS  170.1307
MOL_WEIGHT  170.2487
REMARK      ATC code: R05CB07
EFFICACY    Mucolytic
DBLINKS     CAS: 498-71-5
            PubChem: 96025205
            LigandBox: D08520
            NIKKAJI: J6.110G
ATOM        12
            1   C1y C    24.5474  -18.2477
            2   C2y C    24.5474  -19.6459
            3   C2x C    25.7583  -20.3450
            4   C1x C    26.9693  -19.6459
            5   C1y C    26.9693  -18.2477
            6   C1x C    25.7583  -17.5486
            7   O1a O    23.3366  -17.5486
            8   C1a C    23.3366  -20.3450
            9   C1d C    28.1988  -17.5376
            10  O1a O    29.4097  -16.8385
            11  C1a C    27.5004  -16.3282
            12  C1a C    28.8987  -18.7497
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
///
ENTRY       D08521                      Drug
NAME        Sodium aurothiosulfate (INN);
            Gold sodium thiosulfate, dihydrate;
            Crytioro (TN)
FORMULA     AuS4O6. 3Na. 2H2O
EXACT_MASS  525.8148
MOL_WEIGHT  526.2228
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01912  Gold preparations
REMARK      ATC code: M01CB02
EFFICACY    Antirheumatic
COMMENT     Gold preparation
INTERACTION  
DBLINKS     CAS: 10210-36-3
            PubChem: 96025206
ATOM        16
            1   S4a S    24.5179  -18.4372
            2   S3a S    25.7033  -17.7527
            3   Z   Au   26.8204  -18.7109 #-
            4   S3a S    28.0742  -17.7527
            5   S4a S    29.2596  -18.4372
            6   O1d O    23.8335  -17.2518
            7   O1d O    23.3325  -19.1216
            8   O1d O    30.2275  -17.4693
            9   O1d O    30.2275  -19.4050
            10  O1d O    25.2024  -19.6225 #-
            11  O1d O    28.5752  -19.6225 #-
            12  Z   Na   26.5883  -15.9904 #+
            13  Z   Na   24.5647  -21.5854 #+
            14  Z   Na   28.1188  -21.5170 #+
            15  O0  O    33.4600  -17.7800
            16  O0  O    33.4600  -19.3200
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     1   7 2
            7     5   8 2
            8     5   9 2
            9     1  10 1
            10    5  11 1
///
ENTRY       D08522                      Drug
NAME        Solifenacin (INN)
FORMULA     C23H26N2O2
EXACT_MASS  362.1994
MOL_WEIGHT  362.4647
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BD08
            Chemical structure group: DG00481
            Product (DG00481): D01269<JP/US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 242478-37-1
            PubChem: 96025207
            LigandBox: D08522
            NIKKAJI: J1.594.869H
ATOM        27
            1   C1y C    22.5322  -14.8066
            2   C1x C    22.5322  -13.4035
            3   C1y C    21.3396  -15.5082
            4   C1x C    23.7950  -15.5082
            5   C1x C    23.2338  -14.5961
            6   C1x C    22.0411  -16.7008
            7   C1x C    24.4264  -16.7008
            8   N1y N    23.2338  -15.9992
            9   C1x C    16.4989  -12.7020
            10  C1x C    17.6915  -13.4035
            11  N1y N    17.6915  -14.8066
            12  C1y C    16.4989  -15.5082
            13  C8y C    15.2361  -13.4035
            14  C8y C    15.2361  -14.8066
            15  C8x C    14.0434  -15.5082
            16  C8x C    12.8508  -14.8066
            17  C8x C    12.8508  -13.4035
            18  C8x C    14.0434  -12.7020
            19  C8y C    16.4989  -16.9113
            20  C8x C    17.6915  -17.6128
            21  C8x C    17.6915  -19.0159
            22  C8x C    16.4989  -19.7175
            23  C8x C    15.2361  -19.0159
            24  C8x C    15.2361  -17.6128
            25  C7a C    18.8841  -15.5082
            26  O7a O    20.1469  -14.8066
            27  O6a O    18.8841  -16.9113
BOND        31
            1    13   9 1
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12  14 1
            6     1   2 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  17 1
            11   17  18 2
            12   18  13 1
            13    1   3 1
            14   12  19 1 #Up
            15    1   4 1
            16    2   5 1
            17    3   6 1
            18    4   7 1
            19    5   8 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  19 1
            26    6   8 1
            27   11  25 1
            28    7   8 1
            29   25  26 1
            30   25  27 2
            31    3  26 1 #Down
///
ENTRY       D08523                      Drug
NAME        Somatorelin (INN)
FORMULA     C215H358N72O66S
EXACT_MASS  5036.6591
MOL_WEIGHT  5039.6508
REMARK      ATC code: V04CD05
            Chemical structure group: DG01168
EFFICACY    Diagnostic (pituitary function determination), Growth hormone releasing hormone receptor agonist
TARGET      GHRHR [HSA:2692] [KO:K04584]
DBLINKS     CAS: 83930-13-6
            PubChem: 96025208
            NIKKAJI: J2.207.762G
///
ENTRY       D08524                      Drug
NAME        Sorafenib (USAN/INN)
FORMULA     C21H16ClF3N4O3
EXACT_MASS  464.0863
MOL_WEIGHT  464.825
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      ATC code: L01EX02
            Chemical structure group: DG00713
            Product (DG00713): D06272<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
COMMENT     Treatment of hepatocellular carcinoma, renal cell carcinoma
TARGET      RAF1 [HSA:5894] [KO:K04366]
            BRAF [HSA:673] [KO:K04365]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFRB [HSA:5159] [KO:K05089]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
            RET [HSA:5979] [KO:K05126]
INTERACTION  
DBLINKS     CAS: 284461-73-0
            PubChem: 96025209
            ChEBI: 50924
            PDB-CCD: BAX
            LigandBox: D08524
            NIKKAJI: J1.961.269D
ATOM        32
            1   C8x C    30.1700  -18.6200
            2   C8y C    30.1700  -20.0200
            3   C8x C    31.3600  -20.7200
            4   C8x C    32.6200  -20.0200
            5   C8y C    32.6200  -18.6200
            6   C8y C    31.3600  -17.9200
            7   X   Cl   33.8100  -17.9200
            8   C1d C    31.3600  -16.5200
            9   X   F    31.3600  -15.1200
            10  N1b N    28.9800  -20.7200
            11  C5a C    27.7200  -20.0200
            12  N1b N    26.5300  -20.7200
            13  O5a O    27.7200  -18.6200
            14  C8y C    25.3400  -20.0200
            15  C8x C    25.3400  -18.6200
            16  C8x C    24.1500  -17.9200
            17  C8y C    22.9600  -18.6200
            18  C8x C    22.9600  -20.0200
            19  C8x C    24.1500  -20.7200
            20  O2a O    21.7000  -17.9200
            21  C8y C    20.5100  -18.6200
            22  C8x C    19.3200  -17.9200
            23  C8y C    18.1300  -18.6200
            24  N5x N    18.1300  -20.0200
            25  C8x C    19.3200  -20.7200
            26  C8x C    20.5100  -20.0200
            27  C5a C    16.8700  -17.9200
            28  N1b N    15.6800  -18.6200
            29  O5a O    16.8700  -16.5200
            30  C1a C    14.4900  -17.9200
            31  X   F    29.9600  -16.5200
            32  X   F    32.7600  -16.5200
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     8   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   23  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33    8  31 1
            34    8  32 1
///
ENTRY       D08525                      Drug
NAME        Sotalol (INN);
            Darob mite (TN)
FORMULA     C12H20N2O3S
EXACT_MASS  272.1195
MOL_WEIGHT  272.3638
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01648  Class III antiarrhythmic agent
REMARK      Same as: C07309
            ATC code: C07AA07
            Chemical structure group: DG00307
            Product (DG00307): D01026<JP/US>
EFFICACY    Antiarrhythmic, beta-Adrenergic receptor antagonist, Potassium channel blocker
COMMENT     Class III antiarrhythmic agent
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
            KCNH2 [HSA:3757] [KO:K04905]
INTERACTION  
DBLINKS     CAS: 3930-20-9
            PubChem: 96025210
            ChEBI: 63622
            LigandBox: D08525
            NIKKAJI: J10.583J
ATOM        18
            1   C8y C    24.1500  -17.9900
            2   C1c C    25.3400  -18.6900
            3   C8x C    24.1500  -16.5200
            4   C8x C    22.8900  -18.6900
            5   C1b C    26.5300  -17.9900
            6   O1a O    25.3400  -20.0900
            7   C8x C    22.8900  -15.8200
            8   C8x C    21.7700  -17.9900
            9   N1b N    27.7900  -18.6900
            10  C8y C    21.7700  -16.5200
            11  C1c C    28.9800  -17.9900
            12  N1b N    20.5800  -15.8200
            13  C1a C    30.1700  -18.6900
            14  C1a C    28.9800  -16.5900
            15  S4a S    19.3200  -16.5200
            16  C1a C    18.1300  -15.8200
            17  O3c O    20.5800  -17.2900
            18  O3c O    18.2700  -17.2900
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    8  10 2
///
ENTRY       D08526                      Drug
NAME        Spectinomycin (INN);
            Adspec (TN);
            Prospec (TN)
FORMULA     C14H24N2O7
EXACT_MASS  332.1584
MOL_WEIGHT  332.3496
SOURCE      Streptomyces spectabilis [TAX:68270]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      Same as: C02078
            ATC code: J01XX04
            Chemical structure group: DG00634
            Product (DG00634): D00869<JP>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1695-77-8
            PubChem: 96025211
            ChEBI: 9215
            PDB-CCD: SCM
            LigandBox: D08526
            NIKKAJI: J7.562K
ATOM        23
            1   C1y C    23.5200  -18.2000
            2   C1y C    23.5200  -16.8000
            3   C1y C    22.3300  -18.9000
            4   O2x O    24.7100  -18.9000
            5   O2x O    24.7100  -16.1000
            6   C1y C    22.3300  -16.1000
            7   C1y C    21.1400  -18.2000
            8   N1b N    22.3300  -20.3000
            9   C1z C    26.0400  -18.2700
            10  C1y C    26.0400  -16.8000
            11  C1y C    21.1400  -16.8000
            12  O1a O    22.3300  -14.8400
            13  O1a O    19.8800  -18.9000
            14  C1a C    21.0700  -21.0000
            15  C5x C    27.3000  -18.9000
            16  O1a O    26.0400  -19.7400
            17  O2x O    27.3000  -16.1000
            18  N1b N    19.9500  -16.1000
            19  C1x C    28.4900  -18.2700
            20  O5x O    27.3000  -20.2300
            21  C1y C    28.4900  -16.8000
            22  C1a C    18.6900  -16.8000
            23  C1a C    29.6800  -16.1000
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1
///
ENTRY       D08527                      Drug
NAME        Spiramycin adipate;
            Rovamycina (TN);
            Spiramaicina (TN)
FORMULA     C43H75N2O14R. C6H8O4
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      ATC code: J01FA02
            Chemical structure group: DG00602
            Product (DG00602): D05908<JP> D02420<JP>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 68880-55-7
            PubChem: 96025212
ATOM        70
            1   C1y C    18.6900  -28.9100
            2   C1y C    19.7400  -29.6100
            3   O2a O    17.5700  -29.6100
            4   C1y C    18.6900  -27.6500
            5   C1y C    20.9300  -28.9100
            6   N1c N    19.7400  -30.8700 #+
            7   C1y C    16.4500  -30.2400
            8   O2x O    19.7400  -27.0200
            9   C1a C    17.5700  -27.0200
            10  C1y C    20.9300  -27.6500
            11  O1a O    22.0500  -29.6100
            12  C1a C    21.0000  -32.2000
            13  C1a C    18.7600  -32.2000
            14  C1x C    16.4500  -31.5000
            15  O2x O    15.3300  -29.6100
            16  O2a O    23.1700  -25.0600
            17  C1z C    15.3300  -32.2000
            18  C1y C    14.2100  -30.2400
            19  C1y C    19.7400  -21.3500
            20  C1y C    14.2100  -31.5000
            21  C1a C    14.4200  -33.3900
            22  O1a O    16.2400  -33.5300
            23  C1a C    13.0900  -29.6100
            24  C1y C    19.7400  -20.0200
            25  C1y C    18.6200  -22.0500
            26  O1a O    13.0900  -32.2000
            27  C1x C    18.5500  -19.3900
            28  C1b C    20.7900  -19.3900
            29  C1y C    18.6200  -23.3800
            30  O2a O    17.5700  -21.4200
            31  C1y C    18.5500  -18.0600
            32  C4a C    21.9100  -20.0200
            33  C1x C    17.4300  -24.0100
            34  C1y C    17.4300  -17.4300
            35  C1a C    19.6700  -17.4300
            36  O4a O    23.0300  -19.3900
            37  C7x C    16.2400  -23.3800
            38  C2x C    16.3100  -18.0600
            39  O2a O    17.4300  -16.1700
            40  O7x O    15.1200  -24.0100
            41  O6a O    16.2400  -22.0500
            42  C2x C    16.3100  -19.3900
            43  C1y C    13.9300  -23.3100
            44  C2x C    15.1900  -20.0200
            45  C1x C    13.9300  -21.9100
            46  C1a C    12.8800  -23.9400
            47  C2x C    15.1900  -21.3500
            48  C1a C    17.5700  -20.1600
            49  O2a O    19.7400  -24.0800
            50  R   R    19.7400  -25.2700
            51  C1y C    16.3100  -15.5400
            52  O2x O    16.3100  -14.2100
            53  C1y C    15.1900  -13.5800
            54  C1y C    14.0700  -14.2100
            55  C1x C    14.0700  -15.5400
            56  C1x C    15.1900  -16.1700
            57  C1a C    15.1900  -12.3200
            58  N1c N    12.8800  -13.2300 #+
            59  C1a C    12.8800  -11.6200
            60  C1a C    11.6900  -14.2800
            61  O6a O    27.4624  -23.1700 #-
            62  C6a C    28.6749  -23.8700
            63  C1b C    29.8873  -23.1700
            64  C1b C    31.0997  -23.8700
            65  C1b C    32.3122  -23.1700
            66  C1b C    33.5246  -23.8700
            67  C6a C    34.7370  -23.1700
            68  O6a O    35.9495  -23.8700 #-
            69  O6a O    28.6749  -25.2698
            70  O6a O    34.7370  -21.7701
BOND        72
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43    7  15 1
            44   51  39 1 #Up
            45   10  16 1 #Up
            46   14  17 1
            47   15  18 1
            48   19  16 1 #Down
            49   17  20 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  51 1
            56   17  21 1 #Down
            57   53  57 1 #Up
            58   17  22 1 #Up
            59   54  58 1 #Down
            60   18  23 1 #Down
            61   58  59 1
            62   19  24 1
            63   58  60 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   67  68 1
            71   62  69 2
            72   67  70 2
///
ENTRY       D08528                      Drug
NAME        Spiramycin embonate;
            Cofamix STS (TN)
FORMULA     (C43H73N2O14R)x. C23H16O6
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      ATC code: J01FA02
            Chemical structure group: DG00602
            Product (DG00602): D05908<JP> D02420<JP>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 67724-08-7
            PubChem: 96025213
            NIKKAJI: J203.511A J334.615C
ATOM        89
            1   C1y C    18.6200  -29.2600
            2   C1y C    19.6700  -29.9600
            3   O2a O    17.5000  -29.9600
            4   C1y C    18.6200  -28.0000
            5   C1y C    20.8600  -29.2600
            6   N1c N    19.6700  -31.2200
            7   C1y C    16.3800  -30.5900
            8   O2x O    19.6700  -27.3700
            9   C1a C    17.5000  -27.3700
            10  C1y C    20.8600  -28.0000
            11  O1a O    21.9800  -29.9600
            12  C1a C    20.9300  -32.5500
            13  C1a C    18.6900  -32.5500
            14  C1x C    16.3800  -31.8500
            15  O2x O    15.2600  -29.9600
            16  O2a O    23.1000  -25.4100
            17  C1z C    15.2600  -32.5500
            18  C1y C    14.1400  -30.5900
            19  C1y C    19.6700  -21.7000
            20  C1y C    14.1400  -31.8500
            21  C1a C    14.3500  -33.7400
            22  O1a O    16.1700  -33.8800
            23  C1a C    13.0200  -29.9600
            24  C1y C    19.6700  -20.3700
            25  C1y C    18.5500  -22.4000
            26  O1a O    13.0200  -32.5500
            27  C1x C    18.4800  -19.7400
            28  C1b C    20.7200  -19.7400
            29  C1y C    18.5500  -23.7300
            30  O2a O    17.5000  -21.7700
            31  C1y C    18.4800  -18.4100
            32  C4a C    21.8400  -20.3700
            33  C1x C    17.3600  -24.3600
            34  C1y C    17.3600  -17.7800
            35  C1a C    19.6000  -17.7800
            36  O4a O    22.9600  -19.7400
            37  C7x C    16.1700  -23.7300
            38  C2x C    16.2400  -18.4100
            39  O2a O    17.3600  -16.5200
            40  O7x O    15.0500  -24.3600
            41  O6a O    16.1700  -22.4000
            42  C2x C    16.2400  -19.7400
            43  C1y C    13.8600  -23.6600
            44  C2x C    15.1200  -20.3700
            45  C1x C    13.8600  -22.2600
            46  C1a C    12.8100  -24.2900
            47  C2x C    15.1200  -21.7000
            48  C1a C    17.5000  -20.5100
            49  O2a O    19.6700  -24.4300
            50  R   R    19.6700  -25.6200
            51  C1y C    16.2400  -15.8900
            52  O2x O    16.2400  -14.5600
            53  C1y C    15.1200  -13.9300
            54  C1y C    14.0000  -14.5600
            55  C1x C    14.0000  -15.8900
            56  C1x C    15.1200  -16.5200
            57  C1a C    15.1200  -12.6700
            58  N1c N    12.8100  -13.5800
            59  C1a C    12.8100  -11.9700
            60  C1a C    11.6200  -14.6300
            61  C8x C    28.7700  -24.5000
            62  C8x C    28.7700  -25.8300
            63  C8x C    29.9600  -26.5300
            64  C8x C    31.1500  -25.8300
            65  C8y C    31.1500  -24.5000
            66  C8y C    29.9600  -23.8000
            67  C8y C    32.3400  -23.8000
            68  C8y C    32.3400  -22.4000
            69  C8y C    31.1500  -21.7700
            70  C8x C    29.9600  -22.4000
            71  C1b C    34.1600  -24.6400
            72  C8y C    35.7700  -23.8000
            73  C8y C    36.9600  -24.5000
            74  C8y C    38.1500  -23.8000
            75  C8x C    38.1500  -22.4000
            76  C8y C    36.9600  -21.7700
            77  C8y C    35.7700  -22.4700
            78  C8x C    36.9600  -25.8300
            79  C8x C    38.1500  -26.5300
            80  C8x C    39.3400  -25.8300
            81  C8x C    39.3400  -24.5000
            82  C6a C    31.1500  -20.3700
            83  O6a O    32.3400  -19.6700
            84  O6a O    29.9600  -19.6700
            85  C6a C    36.9600  -20.3700
            86  O6a O    35.7700  -19.6700
            87  O6a O    38.1500  -19.6700
            88  O1a O    33.5300  -21.7700
            89  O1a O    34.5800  -21.7700
BOND        95
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43    7  15 1
            44   51  39 1 #Up
            45   10  16 1 #Up
            46   14  17 1
            47   15  18 1
            48   19  16 1 #Down
            49   17  20 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  51 1
            56   17  21 1 #Down
            57   53  57 1 #Up
            58   17  22 1 #Up
            59   54  58 1 #Down
            60   18  23 1 #Down
            61   58  59 1
            62   19  24 1
            63   58  60 1
            64   61  62 2
            65   62  63 1
            66   63  64 2
            67   64  65 1
            68   65  66 2
            69   61  66 1
            70   65  67 1
            71   67  68 2
            72   68  69 1
            73   69  70 2
            74   66  70 1
            75   67  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 2
            79   74  75 1
            80   75  76 2
            81   76  77 1
            82   72  77 2
            83   73  78 1
            84   78  79 2
            85   79  80 1
            86   80  81 2
            87   74  81 1
            88   69  82 1
            89   82  83 2
            90   82  84 1
            91   76  85 1
            92   85  86 2
            93   85  87 1
            94   68  88 1
            95   77  89 1
BRACKET     1     8.6100  -35.1400    8.6100  -10.0100
            1    25.6200  -10.0100   25.6200  -35.1400
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60
  REPEAT    1 
///
ENTRY       D08529                      Drug
NAME        Spirapril (INN)
FORMULA     C22H30N2O5S2
EXACT_MASS  466.1596
MOL_WEIGHT  466.614
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA11
            Chemical structure group: DG00342
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 83647-97-6
            PubChem: 96025214
            ChEBI: 135756
            LigandBox: D08529
            NIKKAJI: J33.109K
ATOM        31
            1   N1y N    27.4400  -18.6200
            2   C5a C    26.2500  -19.3200
            3   C1c C    25.0600  -18.6200
            4   O5a O    26.2500  -20.7200
            5   N1b N    23.8000  -19.3200
            6   C1a C    25.0600  -17.2200
            7   C1c C    22.6100  -18.6200
            8   C7a C    22.6100  -17.2200
            9   C1b C    21.4200  -19.3200
            10  O7a O    23.8000  -16.5200
            11  O6a O    21.4200  -16.5200
            12  C1b C    20.1600  -18.6200
            13  C1b C    23.8000  -15.1200
            14  C8y C    18.9700  -19.3200
            15  C1a C    22.6100  -14.4200
            16  C1y C    27.4400  -17.2200
            17  C1x C    28.7700  -19.0400
            18  C1z C    29.6100  -17.9200
            19  C1x C    28.7700  -16.8000
            20  S2x S    30.4500  -19.0400
            21  C1x C    31.7800  -18.6200
            22  C1x C    31.7800  -17.2200
            23  S2x S    30.4500  -16.8000
            24  C6a C    27.4400  -15.8200
            25  O6a O    28.6300  -15.1200
            26  O6a O    26.2500  -15.1200
            27  C8x C    17.7800  -18.6200
            28  C8x C    16.5900  -19.3900
            29  C8x C    16.5900  -20.7900
            30  C8x C    17.7800  -21.4200
            31  C8x C    18.9700  -20.7200
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     7   8 1 #Up
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15    1  16 1
            16    1  17 1
            17   17  18 1
            18   18  19 1
            19   16  19 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   16  24 1 #Down
            26   24  25 1
            27   24  26 2
            28   14  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   14  31 1
///
ENTRY       D08530                      Drug
NAME        Varidase (JAN);
            Streptokinase - streptodornase;
            Varidase (TN)
REMARK      ATC code: B06AA55
EFFICACY    Anti-inflammatory (enzyme)
COMMENT     mixture of enzymes obtained from cltures of various strains of Streptococcus haemolyticus
DBLINKS     CAS: 8048-16-6
            PubChem: 96025215
///
ENTRY       D08531                      Drug
NAME        Streptomycin (INN);
            Streptomycin (TN)
FORMULA     C21H39N7O12
EXACT_MASS  581.2657
MOL_WEIGHT  581.5741
SOURCE      Streptomyces griseus [TAX:1911]
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
             DG01966  Antitubercular
REMARK      Same as: C00413
            ATC code: A07AA04 J01GA01
            Chemical structure group: DG00082
            Product (DG00082): D01350<JP/US>
EFFICACY    Antibacterial (tuberculostatic), Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 57-92-1
            PubChem: 96025216
            ChEBI: 17076
            PDB-CCD: SRY
            LigandBox: D08531
            NIKKAJI: J4.500D
ATOM        40
            1   C1y C    24.0800  -19.7400
            2   C1y C    24.5000  -18.4800
            3   C1z C    22.7500  -19.7400
            4   O2a O    25.7600  -20.8600
            5   O2a O    26.0400  -17.1500
            6   O2x O    23.3800  -17.7800
            7   C1y C    22.4000  -18.4800
            8   C4a C    21.4900  -20.5100
            9   O1a O    22.7500  -21.0000
            10  C1y C    24.6400  -22.9600
            11  C1y C    25.9700  -15.5400
            12  C1a C    21.1400  -18.1300
            13  O4a O    20.3000  -19.8100
            14  C1y C    24.6400  -24.2900
            15  O2x O    23.5200  -22.2600
            16  C1y C    24.8500  -14.8400
            17  C1y C    27.1600  -14.8400
            18  C1y C    23.5200  -24.9200
            19  C1y C    22.4000  -22.9600
            20  C1y C    24.8500  -13.5100
            21  N1b N    23.0300  -15.6800
            22  C1y C    27.1600  -13.5100
            23  O1a O    28.2800  -15.5400
            24  C1y C    22.4000  -24.2900
            25  O1a O    23.5200  -26.2500
            26  C1b C    21.2800  -22.2600
            27  C1y C    25.9700  -12.8800
            28  O1a O    23.9400  -12.8100
            29  C2c C    21.9100  -15.0500
            30  O1a O    28.2800  -12.8800
            31  O1a O    21.2800  -24.9200
            32  O1a O    20.0900  -22.9600
            33  N1b N    25.9700  -11.5500
            34  N1a N    20.7900  -15.6800
            35  N2a N    21.9100  -13.7200
            36  C2c C    24.8500  -10.9200
            37  N2a N    24.8500   -9.5900
            38  N1a N    23.7300  -11.5500
            39  N1b N    25.9000  -24.9900
            40  C1a C    27.0900  -24.2900
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   22  30 1 #Down
            30   24  31 1 #Up
            31   26  32 1
            32   27  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   33  36 1
            36   36  37 2
            37   36  38 1
            38    6   7 1
            39   19  24 1
            40   22  27 1
            41   14  39 1 #Up
            42   39  40 1
///
ENTRY       D08532                      Drug
NAME        Succinimide;
            Succinimide pharbiol (TN)
FORMULA     C4H5NO2
EXACT_MASS  99.032
MOL_WEIGHT  99.088
REMARK      Same as: C07273
            ATC code: G04BX10
EFFICACY    Anti-urolithic (kedney stone)
DBLINKS     CAS: 123-56-8
            PubChem: 96025217
            ChEBI: 9307
            LigandBox: D08532
            NIKKAJI: J25.395B
ATOM        7
            1   C5x C    19.7400  -15.9600
            2   N1x N    18.6200  -15.1200
            3   C1x C    19.3200  -17.2900
            4   O5x O    21.0700  -15.5400
            5   C5x C    17.5000  -15.9600
            6   C1x C    17.9200  -17.2900
            7   O5x O    16.1700  -15.5400
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   6 1
///
ENTRY       D08533                      Drug
NAME        Sulbactam (INN)
FORMULA     C8H11NO5S
EXACT_MASS  233.0358
MOL_WEIGHT  233.2416
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01479  beta-Lactamase inhibitor
REMARK      Same as: C07770
            ATC code: J01CG01
            Chemical structure group: DG00545
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor, Synergist (penicilline/cephalosporin)
TARGET      beta-lactamases
INTERACTION  
DBLINKS     CAS: 68373-14-8
            PubChem: 96025218
            ChEBI: 9321
            PDB-CCD: 0RN
            LigandBox: D08533
            NIKKAJI: J19.104C
ATOM        15
            1   C1x C    22.4700  -16.6600
            2   C5x C    22.4700  -18.0600
            3   N1y N    23.8700  -18.0600
            4   C1y C    23.8700  -16.6600
            5   C1y C    25.2000  -18.4800
            6   C1z C    26.0400  -17.3600
            7   S2x S    25.2000  -16.2400
            8   C1a C    27.0200  -18.3400
            9   C1a C    27.0200  -16.3800
            10  C6a C    25.6200  -19.8100
            11  O6a O    27.0200  -19.8100
            12  O6a O    24.7800  -20.9300
            13  O3c O    24.8500  -14.9100
            14  O3c O    26.1800  -15.2600
            15  O5x O    21.2800  -18.7600
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    2  15 2
///
ENTRY       D08534                      Drug
NAME        Sulbenicillin (INN)
FORMULA     C16H18N2O7S2
EXACT_MASS  414.0555
MOL_WEIGHT  414.4533
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C11170
            ATC code: J01CA16
            Chemical structure group: DG00530
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 34779-28-7
            PubChem: 96025219
            ChEBI: 9322
            LigandBox: D08534
            NIKKAJI: J20.454D
ATOM        27
            1   C1y C    24.9900  -18.2700
            2   C5x C    24.9900  -19.6700
            3   N1y N    26.3200  -19.6700
            4   C1y C    26.3200  -18.2700
            5   C1y C    27.6500  -20.0900
            6   C1z C    28.4900  -18.9700
            7   S2x S    27.6500  -17.9200
            8   C1a C    29.4700  -19.9500
            9   C1a C    29.4700  -18.0600
            10  C6a C    28.1400  -21.4900
            11  O6a O    29.5400  -21.4900
            12  O6a O    27.3000  -22.6100
            13  N1b N    23.8000  -17.6400
            14  C5a C    22.6100  -18.2700
            15  O5x O    23.8000  -20.3700
            16  O5a O    22.6100  -19.6700
            17  C1c C    21.3500  -17.6400
            18  S4a S    20.1600  -18.3400
            19  C8y C    21.3500  -16.1700
            20  C8x C    22.6100  -15.4700
            21  C8x C    22.5400  -14.0000
            22  C8x C    21.2800  -13.3000
            23  C8x C    20.0900  -14.0700
            24  C8x C    20.0900  -15.4700
            25  O1d O    20.1600  -19.7400
            26  O1d O    20.1600  -16.9400
            27  O1d O    18.7600  -18.3400
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   18  25 2
            28   18  26 2
            29   18  27 1
///
ENTRY       D08535                      Drug
NAME        Sulconazole (INN)
FORMULA     C18H15Cl3N2S
EXACT_MASS  396.0022
MOL_WEIGHT  397.7491
CLASS       Antifungal
             DG01883  Imidazole antifungal
REMARK      Same as: C08076
            ATC code: D01AC09
            Chemical structure group: DG00366
            Product (DG00366): D00886<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Imidazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 61318-90-9
            PubChem: 96025220
            ChEBI: 77776 9325
            LigandBox: D08535
            NIKKAJI: J244.995A
ATOM        24
            1   C8y C    19.3900  -14.4200
            2   C8x C    19.3900  -15.8200
            3   C8x C    20.6500  -16.5200
            4   C8y C    21.8400  -15.8200
            5   C8x C    21.8400  -14.4200
            6   C8x C    20.6500  -13.7200
            7   X   Cl   18.2000  -13.7200
            8   C1b C    23.1000  -16.5200
            9   S2a S    24.2900  -15.8200
            10  C1c C    25.4800  -16.5200
            11  C1b C    26.6700  -15.8200
            12  C8y C    25.4800  -17.9200
            13  N4y N    27.8600  -16.5200
            14  C8x C    28.2800  -17.8500
            15  C8y C    24.2200  -18.6200
            16  C8x C    24.2200  -20.0200
            17  C8y C    25.4100  -20.7200
            18  C8x C    26.6700  -20.0200
            19  C8x C    26.6700  -18.6200
            20  N5x N    29.6800  -17.8500
            21  C8x C    30.1000  -16.5200
            22  C8x C    28.9800  -15.6800
            23  X   Cl   23.0300  -17.9200
            24  X   Cl   25.4100  -22.1200
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   14  20 2
            22   20  21 1
            23   21  22 2
            24   13  22 1
            25   15  23 1
            26   17  24 1
///
ENTRY       D08536                      Drug
NAME        Suleparoid;
            Heparitin sulfate;
            Aremin (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      Same as: C00925
EFFICACY    Vascular protectant
COMMENT     Drug acting on the complex of varicose symptoms, Vascular protectant
INTERACTION  
DBLINKS     CAS: 9050-30-0
            PubChem: 96025221
            ChEBI: 28815
            NIKKAJI: J246.966I
///
ENTRY       D08537                      Drug
NAME        Sulfaclozine (INN)
FORMULA     C10H9ClN4O2S
EXACT_MASS  284.0135
MOL_WEIGHT  284.7221
EFFICACY    Antibacterial, Coccidiostat
COMMENT     Sulfonamid derivative
DBLINKS     CAS: 102-65-8
            PubChem: 96025222
            LigandBox: D08537
ATOM        18
            1   C8x C    11.4100  -18.9000
            2   C8y C    11.4100  -20.3000
            3   C8x C    12.6224  -21.0000
            4   C8x C    13.8349  -20.3000
            5   C8y C    13.8349  -18.9000
            6   C8x C    12.6224  -18.2000
            7   N1a N    10.1976  -21.0000
            8   S4a S    15.0660  -18.1890
            9   N1b N    16.2712  -18.8847
            10  C8y C    17.4535  -18.2019
            11  N5x N    18.6475  -18.8912
            12  C8y C    19.8599  -18.1912
            13  C8x C    19.8599  -16.7912
            14  N5x N    18.6660  -16.1019
            15  C8x C    17.4535  -16.8019
            16  X   Cl   21.0912  -18.9022
            17  O3c O    14.0761  -17.1990
            18  O3c O    16.0560  -17.1990
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18    8  17 2
            19    8  18 2
///
ENTRY       D08538                      Drug
NAME        Sulfadimethoxine sodium (USP);
            Bactotril (TN)
FORMULA     C12H13N4O4S. Na
EXACT_MASS  332.0555
MOL_WEIGHT  332.3108
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      Same as: C18386
            ATC code: J01ED01
            Chemical structure group: DG00600
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 1037-50-9
            PubChem: 96025223
            ChEBI: 81722
            LigandBox: D08538
            NIKKAJI: J422.655K
ATOM        22
            1   C8x C    22.8200  -21.8400
            2   C8y C    22.8200  -23.2400
            3   C8x C    24.0100  -23.9400
            4   C8x C    25.2000  -23.2400
            5   C8y C    25.2000  -21.8400
            6   C8x C    24.0100  -21.1400
            7   N1a N    21.5600  -23.9400
            8   S4a S    26.3900  -21.1400
            9   N1b N    27.5800  -21.8400 #-
            10  C8y C    28.7700  -21.1400
            11  C8x C    29.9600  -21.8400
            12  C8y C    31.2200  -21.1400
            13  N5x N    31.2200  -19.7400
            14  C8y C    29.9600  -19.0400
            15  N5x N    28.7700  -19.7400
            16  O3c O    27.4400  -20.0900
            17  O3c O    25.4100  -20.0900
            18  O2a O    32.4100  -21.8400
            19  C1a C    33.6000  -21.1400
            20  O2a O    29.9600  -17.6400
            21  C1a C    31.2200  -16.9400
            22  Z   Na   27.3700  -23.7300 #+
BOND        22
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     2   7 1
            5    10  11 2
            6    11  12 1
            7    12  13 2
            8    13  14 1
            9    14  15 2
            10   15  10 1
            11    1   2 2
            12    8  16 2
            13    5   8 1
            14    8  17 2
            15    2   3 1
            16   12  18 1
            17    8   9 1
            18   18  19 1
            19    3   4 2
            20   14  20 1
            21    9  10 1
            22   20  21 1
///
ENTRY       D08539                      Drug
NAME        Sulfadimidine sodium;
            Sulfamethazine sodium salt;
            Intradine (TN);
            Sulfadimidin (TN)
FORMULA     C12H13N4O2S. Na
EXACT_MASS  300.0657
MOL_WEIGHT  300.312
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      ATC code: J01EB03
            Chemical structure group: DG00597
EFFICACY    Antibacterial
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 1981-58-4
            PubChem: 96025224
            LigandBox: D08539
            NIKKAJI: J220.079A
ATOM        20
            1   C8y C    22.2600  -18.9700
            2   S4a S    23.4500  -18.2700
            3   C8x C    22.2600  -20.3700
            4   C8x C    21.0700  -18.2700
            5   N1b N    24.7100  -18.9700 #-
            6   O3c O    24.4300  -17.2900
            7   O3c O    22.4700  -17.2900
            8   C8x C    21.0700  -21.0700
            9   C8x C    19.8800  -18.9700
            10  C8y C    25.9000  -18.2700
            11  C8y C    19.8800  -20.3700
            12  N5x N    25.9000  -16.8700
            13  N5x N    27.0900  -18.9700
            14  N1a N    18.6900  -21.0700
            15  C8y C    27.0900  -16.1700
            16  C8y C    28.3500  -18.2700
            17  C8x C    28.3500  -16.8700
            18  C1a C    29.6100  -18.9700
            19  C1a C    27.0900  -14.7700
            20  Z   Na   24.0800  -22.2600 #+
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
            19   16  18 1
            20   15  19 1
///
ENTRY       D08540                      Drug
NAME        Sulfamethoxypyridazine sodium salt;
            Avemix (TN)
FORMULA     C11H12N4O3S. Na
EXACT_MASS  303.0528
MOL_WEIGHT  303.2927
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01786  Long-acting sulfonamide
REMARK      ATC code: J01ED05
            Chemical structure group: DG00601
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 2577-32-4
            PubChem: 96025225
            LigandBox: D08540
            NIKKAJI: J192.082K
ATOM        20
            1   C8y C    21.7700  -18.2700
            2   S4a S    22.9600  -17.5700
            3   C8x C    21.7700  -19.6700
            4   C8x C    20.5800  -17.5700
            5   N1b N    24.1500  -18.2700
            6   O3c O    23.9400  -16.5900
            7   O3c O    21.9800  -16.5900
            8   C8x C    20.5800  -20.4400
            9   C8x C    19.3900  -18.2700
            10  C8y C    25.4100  -17.5700
            11  C8y C    19.3900  -19.6700
            12  N1a N    18.1300  -20.4400
            13  C8x C    26.6000  -18.2700
            14  C8x C    27.7900  -17.5700
            15  C8y C    27.7900  -16.1700
            16  N5x N    26.5300  -15.4700
            17  N5x N    25.4100  -16.1700
            18  O2a O    29.0500  -15.4700
            19  C1a C    30.2400  -16.1700
            20  Z   Na   25.4100  -21.3500
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12    9  11 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
            20   18  19 1
///
ENTRY       D08541                      Drug
NAME        Sulfametrole (INN);
            Lidaprim (TN)
FORMULA     C9H10N4O3S2
EXACT_MASS  286.0194
MOL_WEIGHT  286.3307
EFFICACY    Antibacterial
COMMENT     Sulfonamide derivative
DBLINKS     CAS: 32909-92-5
            PubChem: 96025226
            ChEBI: 88258
            LigandBox: D08541
            NIKKAJI: J20.109J
ATOM        18
            1   C8y C    21.7700  -17.7800
            2   S4a S    22.9600  -17.0800
            3   C8x C    21.7700  -19.1800
            4   C8x C    20.5800  -17.0800
            5   N1b N    24.1500  -17.7800
            6   O3c O    23.9400  -16.1000
            7   O3c O    21.9800  -16.1000
            8   C8x C    20.5800  -19.9500
            9   C8x C    19.3900  -17.7800
            10  C8y C    19.3900  -19.1800
            11  N1a N    18.1300  -19.9500
            12  C8y C    25.3681  -17.0899
            13  C8y C    26.6154  -17.6574
            14  N5x N    27.5406  -16.6466
            15  S2x S    26.8651  -15.4543
            16  N5x N    25.5225  -15.7282
            17  O2a O    26.8910  -19.0094
            18  C1a C    28.2178  -19.4527
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     8  10 2
            10   10  11 1
            11    9  10 1
            12    5  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   12  16 2
            18   13  17 1
            19   17  18 1
///
ENTRY       D08542                      Drug
NAME        Sulfamidochrysoidine;
            Prontosil;
            Aseptil rojo (TN)
FORMULA     C12H13N5O2S
EXACT_MASS  291.079
MOL_WEIGHT  291.3289
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
REMARK      Same as: C07573
EFFICACY    Antibacterial
COMMENT     Sulfonamide derivative
INTERACTION  
DBLINKS     CAS: 103-12-8
            PubChem: 96025227
            ChEBI: 8464
            LigandBox: D08542
            NIKKAJI: J8.625H
ATOM        20
            1   C8y C    19.7519  -16.4632
            2   N2b N    18.5608  -17.2340
            3   C8x C    19.7519  -15.1321
            4   C8x C    20.9430  -17.1639
            5   N2b N    17.3696  -16.5333
            6   C8x C    20.9430  -14.4314
            7   C8x C    22.1341  -16.4632
            8   C8y C    16.2487  -17.2340
            9   C8y C    22.1341  -15.1321
            10  C8y C    14.9875  -16.6033
            11  C8x C    16.2487  -18.6353
            12  S4a S    23.3252  -14.4314
            13  C8x C    13.8665  -17.3040
            14  N1a N    14.9875  -15.2722
            15  C8x C    15.0575  -19.3360
            16  O3c O    24.6565  -13.5205
            17  O3c O    22.5545  -13.0301
            18  N1a N    24.1660  -15.6925
            19  C8y C    13.8664  -18.7053
            20  N1a N    12.6753  -19.4060
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   12  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   19  20 1
            20    7   9 1
            21   15  19 2
///
ENTRY       D08543                      Drug
NAME        Sulfanilamide (INN);
            Sulfamine;
            Streptocid (TN);
            AVC (TN)
FORMULA     C6H8N2O2S
EXACT_MASS  172.0306
MOL_WEIGHT  172.2049
CLASS       Antibacterial
             DG01787  Sulfonamide antibacterial
              DG01784  Short-acting sulfonamide
REMARK      Same as: C07458
            ATC code: D06BA05 J01EB06
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
COMMENT     Sulfonamide
TARGET      dihydropteroate synthase [KO:K00796]
INTERACTION  
DBLINKS     CAS: 63-74-1
            PubChem: 96025228
            ChEBI: 45373
            PDB-CCD: SAN
            LigandBox: D08543
            NIKKAJI: J4.829A
ATOM        11
            1   S4a S    20.3609  -15.3002
            2   C8y C    19.1681  -16.0018
            3   O3c O    21.5537  -14.4582
            4   N1a N    21.4835  -16.2825
            5   O3c O    19.2383  -14.2477
            6   C8x C    17.9753  -15.3002
            7   C8x C    19.1681  -17.3349
            8   C8x C    16.7825  -16.0018
            9   C8x C    17.9753  -18.0366
            10  C8y C    16.7825  -17.3349
            11  N1a N    15.6599  -18.0366
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10   10  11 1
            11    9  10 1
///
ENTRY       D08544                      Drug
NAME        Toceranib phosphate (USAN)
FORMULA     C22H25FN4O2. H3PO4
EXACT_MASS  494.173
MOL_WEIGHT  494.4531
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01363
EFFICACY    Antineoplastic (veterinary), Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of mast cell tumors in dogs
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
INTERACTION  
DBLINKS     CAS: 874819-74-6
            PubChem: 96025229
            LigandBox: D08544
ATOM        34
            1   C8x C     9.9400  -16.3100
            2   C8x C     8.7500  -17.0100
            3   C8y C     8.7500  -18.4100
            4   C8x C     9.9400  -19.1100
            5   C8y C    11.1300  -18.4100
            6   C8y C    11.1300  -17.0100
            7   C2y C    12.5300  -18.8300
            8   C5x C    13.3000  -17.7100
            9   N1x N    12.5300  -16.5900
            10  X   F     7.5600  -19.1100
            11  O5x O    14.7000  -17.7100
            12  C2b C    12.5300  -20.2300
            13  C8y C    13.7200  -20.9300
            14  C8y C    13.7200  -22.3300
            15  C8y C    15.0500  -22.7500
            16  C8y C    15.8200  -21.6300
            17  N4x N    15.0500  -20.5100
            18  C1a C    12.5300  -23.1700
            19  C1a C    17.2900  -21.6300
            20  C5a C    15.0500  -24.2200
            21  O5a O    13.8600  -24.9200
            22  N1b N    16.3100  -24.9200
            23  C1b C    17.5000  -24.2200
            24  C1b C    18.6900  -24.9200
            25  N1y N    19.8800  -24.2200
            26  C1x C    21.2100  -24.6400
            27  C1x C    22.0500  -23.5200
            28  C1x C    21.2100  -22.4000
            29  C1x C    19.8800  -22.8200
            30  P1b P    25.5500  -20.6500
            31  O1c O    26.9023  -20.6377
            32  O1c O    24.1500  -20.6604
            33  O1c O    25.5616  -22.0500
            34  O1c O    25.5384  -19.2500
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    3  10 1
            12    8  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   14  18 1
            21   16  19 1
            22   15  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  29 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
            36   30  34 2
///
ENTRY       D08545                      Drug
NAME        Sulfiram (INN);
            Monosulfiram;
            Tetmosol (TN)
FORMULA     C10H20N2S3
EXACT_MASS  264.0789
MOL_WEIGHT  264.4742
EFFICACY    Scabicide
DBLINKS     CAS: 95-05-6
            PubChem: 96025230
            LigandBox: D08545
            NIKKAJI: J90.658A
ATOM        15
            1   N1c N    21.0000  -17.9200
            2   C2c C    22.2600  -18.6200
            3   C1b C    19.8100  -18.6200
            4   C1b C    21.0000  -16.5200
            5   S2a S    23.4500  -17.9200
            6   S0  S    22.2600  -20.0200
            7   C1a C    18.6200  -17.9200
            8   C1a C    19.8100  -15.8200
            9   C2c C    24.7100  -18.5500
            10  N1c N    25.9700  -17.8500
            11  S0  S    24.7100  -19.9500
            12  C1b C    27.1600  -18.5500
            13  C1b C    25.9700  -16.4500
            14  C1a C    28.3500  -17.8500
            15  C1a C    27.1600  -15.7500
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9  10 1
            9     9  11 2
            10   10  12 1
            11   10  13 1
            12   12  14 1
            13   13  15 1
            14    5   9 1
///
ENTRY       D08546                      Drug
NAME        Sulglicotide (INN);
            Sulglycotide;
            Gliptide (TN)
REMARK      ATC code: A02BX08
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 54182-59-1
            PubChem: 96025231
///
ENTRY       D08547                      Drug
NAME        Sulodexide (INN);
            Vessel (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01709  Heparin anticoagulant
REMARK      ATC code: B01AB11
EFFICACY    Antihyperlipidemic
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
            SERPIND1 [HSA:3053] [KO:K03912]
INTERACTION  
DBLINKS     CAS: 57821-29-1
            PubChem: 96025232
///
ENTRY       D08548                      Drug
NAME        Sulphobromophthalein (BAN);
            Sulfobromophthalein
FORMULA     C20H10Br4O10S2
EXACT_MASS  789.6449
MOL_WEIGHT  794.0334
CLASS       Transporter substrate
             DG02857  SLCO1A2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
             DG02933  SLCO2B1 substrate
REMARK      Same as: C11363
            ATC code: V04CE02
            Chemical structure group: DG01169
EFFICACY    Diagnostic (liver function)
METABOLISM  Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], SLCO1A2 [HSA:6579], SLCO2B1 [HSA:11309]
INTERACTION  
DBLINKS     CAS: 297-83-6
            PubChem: 96025233
            ChEBI: 63836
            PDB-CCD: BSP
            LigandBox: D08548
            NIKKAJI: J107.144K
ATOM        36
            1   C8y C    20.0900  -19.1800
            2   C8y C    20.0900  -20.5800
            3   C8y C    21.2800  -21.2800
            4   C8y C    22.5400  -20.5800
            5   C8y C    22.5400  -19.1800
            6   C8y C    21.2800  -18.4800
            7   C7x C    23.8700  -21.0000
            8   O7x O    24.6400  -19.8800
            9   C1z C    23.8700  -18.7600
            10  X   Br   21.2800  -17.0800
            11  X   Br   18.9000  -18.4800
            12  X   Br   18.9000  -21.2800
            13  X   Br   21.2800  -22.6800
            14  C8y C    23.8700  -17.3600
            15  C8y C    25.2700  -18.7600
            16  O6a O    24.2900  -22.3300
            17  C8x C    25.0600  -16.6600
            18  C8y C    25.0600  -15.2600
            19  C8y C    23.8700  -14.5600
            20  C8x C    22.6100  -15.2600
            21  C8x C    22.6100  -16.6600
            22  C8x C    25.9700  -19.9500
            23  C8y C    27.3700  -19.9500
            24  C8y C    28.0700  -18.7600
            25  C8x C    27.3700  -17.5000
            26  C8x C    25.9700  -17.5000
            27  O1a O    23.8700  -13.1600
            28  S4a S    26.2500  -14.5600
            29  O1d O    27.4400  -13.8600
            30  O1d O    25.5500  -13.3000
            31  O1d O    26.9500  -15.7500
            32  O1a O    29.4700  -18.7600
            33  S4a S    28.0700  -21.1400
            34  O1d O    28.7700  -22.4000
            35  O1d O    29.2600  -20.4400
            36  O1d O    26.8100  -21.8400
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14    3  13 1
            15    9  14 1
            16    9  15 1
            17    7  16 2
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   14  21 1
            24   15  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   15  26 1
            30   19  27 1
            31   18  28 1
            32   28  29 1
            33   28  30 2
            34   28  31 2
            35   24  32 1
            36   23  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2
///
ENTRY       D08549                      Drug
NAME        Sultopride (INN)
FORMULA     C17H26N2O4S
EXACT_MASS  354.1613
MOL_WEIGHT  354.4643
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      Same as: C11708
            ATC code: N05AL02
            Chemical structure group: DG00900
            Product (DG00900): D02208<JP>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 53583-79-2
            PubChem: 96025234
            ChEBI: 9356
            LigandBox: D08549
            NIKKAJI: J10.063C
ATOM        24
            1   S4a S    11.7600  -21.2800
            2   C1b C    10.5700  -21.9800
            3   O3c O    12.4600  -22.5400
            4   O3c O    11.0600  -20.0900
            5   C8y C    12.9500  -20.5800
            6   C8x C    12.9500  -19.1800
            7   C8x C    14.2100  -18.4800
            8   C8x C    14.2100  -21.2800
            9   C8y C    15.4000  -20.5800
            10  C8y C    15.4000  -19.1800
            11  O2a O    16.5900  -18.4800
            12  C5a C    16.5900  -21.2800
            13  N1b N    17.8500  -20.5800
            14  C1b C    19.0400  -21.2800
            15  O5a O    16.5900  -22.6800
            16  C1a C    16.5900  -17.0800
            17  C1a C     9.3100  -21.2800
            18  C1y C    20.2581  -20.5899
            19  N1y N    21.3786  -21.3805
            20  C1x C    22.4727  -20.5554
            21  C1x C    22.0262  -19.2598
            22  C1x C    20.6560  -19.2842
            23  C1b C    21.3297  -22.7491
            24  C1a C    22.6385  -23.4393
BOND        25
            1    13  12 1
            2    12   9 1
            3     1   4 2
            4     5   6 2
            5     6   7 1
            6    14  13 1
            7     7  10 2
            8     9   8 2
            9     8   5 1
            10    1   5 1
            11    1   2 1
            12   12  15 2
            13    1   3 2
            14    9  10 1
            15   10  11 1
            16   11  16 1
            17    2  17 1
            18   14  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   18  22 1
            24   19  23 1
            25   23  24 1
///
ENTRY       D08550                      Drug
NAME        Sultosilic acid (INN)
FORMULA     C13H12O7S2
EXACT_MASS  344.0024
MOL_WEIGHT  344.3602
REMARK      Chemical structure group: DG01927
EFFICACY    Antihyperlipidemic
DBLINKS     CAS: 57775-26-5
            PubChem: 96025235
            LigandBox: D08550
            NIKKAJI: J12.622E
ATOM        22
            1   C8x C    11.8300  -17.6400
            2   C8y C    11.8300  -19.0400
            3   C8x C    13.0424  -19.7400
            4   C8x C    14.2549  -19.0400
            5   C8y C    14.2549  -17.6400
            6   C8x C    13.0424  -16.9400
            7   C1a C    10.6176  -19.7400
            8   S4a S    15.4860  -16.9290
            9   O2a O    16.6912  -17.6247
            10  C8y C    17.8735  -16.9419
            11  C8x C    19.0675  -17.6312
            12  C8y C    20.2799  -16.9312
            13  C8y C    20.2799  -15.5312
            14  C8x C    19.0860  -14.8419
            15  C8x C    17.8735  -15.5419
            16  O1a O    21.5034  -14.8246
            17  S4a S    21.5112  -17.6422
            18  O1d O    14.4961  -15.9390
            19  O1d O    16.4760  -15.9390
            20  O1d O    22.7236  -18.3422
            21  O1d O    20.8070  -18.8621
            22  O1d O    22.2067  -16.4373
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   12  17 1
            19    8  18 2
            20    8  19 2
            21   17  20 1
            22   17  21 2
            23   17  22 2
///
ENTRY       D08551                      Drug
NAME        Sultosilic acid piperazine salt;
            Piperazine sultosylate;
            Mimedran (TN)
FORMULA     C13H12O7S2. C4H10N2
EXACT_MASS  430.0868
MOL_WEIGHT  430.4958
REMARK      Chemical structure group: DG01927
EFFICACY    Antihyperlipidemic
DBLINKS     CAS: 57775-27-6
            PubChem: 96025236
            LigandBox: D08551
            NIKKAJI: J300.173C
ATOM        28
            1   C8x C    18.1316  -18.6915
            2   C8y C    18.1316  -20.0917
            3   C8x C    19.3217  -20.7917
            4   C8x C    20.5818  -20.0917
            5   C8y C    20.5818  -18.6915
            6   C8x C    19.3217  -17.9915
            7   C1a C    16.9415  -20.7917
            8   S4a S    21.7719  -17.9915
            9   O2a O    23.0320  -18.6915
            10  C8y C    24.2221  -17.9915
            11  C8x C    25.4122  -18.6915
            12  C8y C    26.6023  -17.9915
            13  C8y C    26.6023  -16.5914
            14  C8x C    25.4122  -15.8913
            15  C8x C    24.2221  -16.5914
            16  O1a O    27.7924  -15.8913
            17  S4a S    27.8624  -18.6915
            18  O1d O    20.7918  -17.0114
            19  O1d O    22.8220  -17.0114
            20  O1d O    29.0525  -19.3916
            21  O1d O    27.1624  -19.9516
            22  O1d O    28.5625  -17.5014
            23  C1x C    31.7829  -17.3615
            24  C1x C    31.7829  -18.7616
            25  N1x N    32.9954  -19.4617
            26  C1x C    34.2080  -18.7616
            27  C1x C    34.2080  -17.3615
            28  N1x N    32.9954  -16.6614
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   12  17 1
            19    8  18 2
            20    8  19 2
            21   17  20 1
            22   17  21 2
            23   17  22 2
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
///
ENTRY       D08552                      Drug
NAME        Sunitinib (INN)
FORMULA     C22H27FN4O2
EXACT_MASS  398.2118
MOL_WEIGHT  398.4738
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EX01
            Chemical structure group: DG00712
            Product (DG00712): D06402<JP/US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            RET [HSA:5979] [KO:K05126]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 557795-19-4
            PubChem: 96025237
            PDB-CCD: B49
            LigandBox: D08552
            NIKKAJI: J1.942.549E
ATOM        29
            1   C8x C    18.1300  -13.6500
            2   C8x C    16.9400  -14.3500
            3   C8y C    16.9400  -15.7500
            4   C8x C    18.1300  -16.4500
            5   C8y C    19.3200  -15.7500
            6   C8y C    19.3200  -14.3500
            7   C2y C    20.7200  -16.1700
            8   C5x C    21.4900  -15.0500
            9   N1x N    20.7200  -13.9300
            10  X   F    15.7500  -16.4500
            11  O5x O    22.8900  -15.0500
            12  C2b C    20.7200  -17.5700
            13  C8y C    21.9100  -18.2700
            14  C8y C    21.9100  -19.6700
            15  C8y C    23.2400  -20.0900
            16  C8y C    24.0100  -18.9700
            17  N4x N    23.2400  -17.8500
            18  C1a C    20.7200  -20.5100
            19  C1a C    25.4800  -18.9700
            20  C5a C    23.2400  -21.5600
            21  O5a O    22.0500  -22.2600
            22  N1b N    24.5000  -22.2600
            23  C1b C    25.6900  -21.5600
            24  C1b C    26.8800  -22.2600
            25  N1c N    28.0700  -21.5600
            26  C1b C    29.2600  -22.2600
            27  C1a C    30.4500  -21.5600
            28  C1b C    28.0700  -20.0900
            29  C1a C    29.2600  -19.4600
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    3  10 1
            12    8  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   14  18 1
            21   16  19 1
            22   15  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   25  28 1
            31   28  29 1
///
ENTRY       D08553                      Drug
NAME        Suxethonium chloride (INN);
            Curacit (TN)
FORMULA     C16H34N2O4. 2Cl
EXACT_MASS  388.1896
MOL_WEIGHT  389.3582
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01742  Quaternary ammonium compound type muscle relaxant
EFFICACY    Neuromuscular blocking agent
INTERACTION  
DBLINKS     CAS: 54063-57-9
            PubChem: 96025238
            LigandBox: D08553
            NIKKAJI: J244.929C
ATOM        24
            1   N1d N    20.9300  -21.5600 #+
            2   C1b C    22.1900  -22.2600
            3   C1b C    23.3800  -21.5600
            4   O7a O    24.5700  -22.2600
            5   C7a C    25.8300  -21.5600
            6   C1b C    27.0200  -22.2600
            7   O6a O    25.8300  -20.1600
            8   C1b C    28.2100  -21.5600
            9   C7a C    29.4700  -22.2600
            10  O7a O    30.6600  -21.5600
            11  O6a O    29.4700  -23.6600
            12  C1b C    31.8500  -22.2600
            13  C1b C    33.1100  -21.5600
            14  N1d N    34.3000  -22.2600 #+
            15  C1a C    35.4900  -22.9600
            16  C1b C    35.0000  -21.0700
            17  C1a C    33.6000  -23.4500
            18  C1a C    19.7400  -20.8600
            19  C1b C    20.2300  -22.8200
            20  C1a C    21.6300  -20.3700
            21  C1a C    18.8302  -22.8431
            22  C1a C    36.4000  -21.0814
            23  X   Cl   34.1600  -19.8800 #-
            24  X   Cl   20.8600  -24.0800 #-
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17    1  18 1
            18    1  19 1
            19    1  20 1
            20   19  21 1
            21   16  22 1
///
ENTRY       D08554                      Drug
NAME        Tacalcitol (INN);
            Bonalfa (TN)
FORMULA     C27H44O3
EXACT_MASS  416.329
MOL_WEIGHT  416.6365
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
REMARK      Same as: C12919
            ATC code: D05AX04
            Chemical structure group: DG00395
            Product (DG00395): D01472<JP>
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     vitamin D3 [DR:D00188] analog
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 57333-96-7
            PubChem: 96025239
            ChEBI: 32176
            LigandBox: D08554
            NIKKAJI: J240.190H
ATOM        30
            1   C1x C    15.1900  -22.9600
            2   C1x C    15.1900  -24.3600
            3   C2y C    16.4024  -25.0600
            4   C1y C    17.6149  -24.3600
            5   C1z C    17.6149  -22.9600
            6   C1x C    16.4024  -22.2600
            7   C1x C    18.9464  -24.7926
            8   C1x C    19.7693  -23.6600
            9   C1y C    18.9464  -22.5274
            10  C1a C    17.6149  -21.5600
            11  C2b C    16.4024  -26.4598
            12  C2b C    15.1732  -27.1697
            13  C2y C    15.1732  -28.5697
            14  C1x C    13.9776  -29.2600
            15  C1y C    13.9776  -30.6600
            16  C1x C    15.1900  -31.3600
            17  C1y C    16.3856  -30.6697
            18  C2y C    16.3856  -29.2697
            19  C2a C    17.5980  -28.5697
            20  O1a O    17.5897  -31.3648
            21  O1a O    12.7821  -31.3504
            22  C1c C    19.3775  -21.2006
            23  C1b C    20.7775  -21.2006
            24  C1a C    18.5635  -20.0800
            25  C1b C    21.4766  -19.9899
            26  C1c C    22.8897  -19.9897
            27  O1a O    23.6033  -21.2247
            28  C1c C    23.5765  -18.7999
            29  C1a C    24.9897  -18.7995
            30  C1a C    22.8927  -17.6160
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   17  20 1 #Up
            23   15  21 1 #Down
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 1
            28   25  26 1
            29   26  27 1 #Down
            30   26  28 1
            31   28  29 1
            32   28  30 1
///
ENTRY       D08555                      Drug
NAME        Tacrine (INN);
            Tacrinal (TN)
FORMULA     C13H14N2
EXACT_MASS  198.1157
MOL_WEIGHT  198.2637
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Same as: C01453
            ATC code: N06DA01
            Chemical structure group: DG00982
EFFICACY    Antidote, Curare antagonist, Dementia therapeutic agent, Acetylcholinesterase inhibitor
COMMENT     Acridine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 321-64-2
            PubChem: 96025240
            ChEBI: 45980
            PDB-CCD: THA
            LigandBox: D08555
            NIKKAJI: J5.670G
ATOM        15
            1   C8y C    22.9600  -19.3200
            2   C8y C    22.9600  -17.9200
            3   N5x N    24.1500  -20.0200
            4   C8x C    21.7000  -20.0200
            5   C8y C    24.1500  -17.2200
            6   C8x C    21.7000  -17.2200
            7   C8y C    25.3400  -19.3200
            8   C8x C    20.5100  -19.3200
            9   C8y C    25.3400  -17.9200
            10  N1a N    24.1500  -15.8200
            11  C8x C    20.5100  -17.9200
            12  C1x C    26.6000  -20.0200
            13  C1x C    26.6000  -17.1500
            14  C1x C    27.7900  -19.3200
            15  C1x C    27.7900  -17.8500
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    7   9 1
            16    8  11 1
            17   14  15 1
///
ENTRY       D08556                      Drug
NAME        Tacrolimus (INN);
            Prograf (TN)
FORMULA     C44H69NO12
EXACT_MASS  803.482
MOL_WEIGHT  804.0182
SEQUENCE    0 Ska  1 Mtk  2 Mtk  3 Man  4 Pyd  5 Mte  6 Mte  7 Mak  8 Mae
            9 Mtn  10 Man  11 Pip
  TYPE      PKNRP
SOURCE      Streptomyces tsukubaensis [TAX:83656]
CLASS       Immunological agent
             DG03129  Calcineurin inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C01375
            ATC code: D11AH01 L04AD02
            Chemical structure group: DG00439
            Product (DG00439): D00107<JP/US>
EFFICACY    Antiallergic, Immunosuppressant, Calcineurin inhibitor
COMMENT     Tacrolimus and FK506 binding protein (FKBP12/12.6) [HSA:2280 2281] [KO:K09568] inhibit calcineurin.
TARGET      PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 104987-11-3
            PubChem: 96025241
            ChEBI: 61049
            PDB-CCD: FK5
            LigandBox: D08556
            NIKKAJI: J313.679E
ATOM        57
            1   C2c C    22.4000  -12.4600
            2   C2b C    22.4000  -11.0600
            3   C1y C    21.2100  -10.2900
            4   C1x C    21.2100   -8.8900
            5   C1x C    19.9500   -8.1900
            6   C1y C    18.7600   -8.8900
            7   C1y C    18.7600  -10.2900
            8   C1x C    19.9500  -11.0600
            9   O2a O    17.5700  -11.0600
            10  O1a O    17.5700   -8.1900
            11  C1a C    16.3800  -10.2900
            12  C1c C    23.5900  -13.1600
            13  C1a C    21.2100  -13.1600
            14  C1c C    24.7800  -12.4600
            15  C1c C    25.9700  -13.1600
            16  C1b C    25.9700  -14.5600
            17  C5a C    27.3000  -15.1200
            18  C1c C    27.9300  -16.4500
            19  C2b C    27.2300  -17.7100
            20  C2c C    25.9700  -18.4100
            21  C1a C    24.7800  -17.7100
            22  C1b C    25.9700  -19.8100
            23  C1c C    24.7800  -20.5100
            24  C1a C    23.5900  -19.8100
            25  C1b C    25.4800  -21.7000
            26  C1c C    24.5000  -22.7500
            27  C1y C    23.1700  -22.4000
            28  C1y C    22.1900  -23.3800
            29  C1x C    20.8600  -23.0300
            30  C1y C    20.5100  -21.7000
            31  C1z C    21.4900  -20.7200
            32  O2x O    22.8200  -21.0700
            33  O2a O    22.5400  -24.7100
            34  O2a O    24.8500  -24.0800
            35  C1a C    26.1800  -24.5000
            36  C1a C    21.5600  -25.6900
            37  O1a O    22.6800  -20.0900
            38  C5a C    20.7900  -19.5300
            39  C5a C    21.4900  -18.2700
            40  N1y N    20.7900  -17.0800
            41  C1x C    19.3900  -17.0800
            42  C1y C    21.4900  -15.8900
            43  C1x C    20.7900  -14.6300
            44  C1x C    19.3900  -14.6300
            45  C1x C    18.6900  -15.8200
            46  O5a O    22.8900  -18.2700
            47  O5a O    19.3900  -19.5300
            48  C1a C    19.1100  -21.3500
            49  C7a C    22.8900  -15.8900
            50  O6a O    23.5900  -17.0800
            51  O7a O    23.5900  -14.6300
            52  C1a C    24.7800  -11.0600
            53  O1a O    27.1600  -12.4600
            54  O5a O    28.3500  -14.3500
            55  C1b C    29.3300  -16.4500
            56  C2b C    30.1000  -15.3300
            57  C2a C    31.4300  -15.2600
BOND        60
            1     1   2 2
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     7   9 1 #Up
            10    6  10 1 #Down
            11    9  11 1
            12    1  12 1
            13    1  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1 #Up
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  27 1
            34   28  33 1 #Up
            35   26  34 1 #Down
            36   34  35 1
            37   33  36 1
            38   31  37 1 #Up
            39   31  38 1
            40   38  39 1
            41   41  40 1
            42   40  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   41  45 1
            47   39  40 1
            48   39  46 2
            49   38  47 2
            50   30  48 1 #Up
            51   42  49 1
            52   49  50 2
            53   49  51 1
            54   12  51 1 #Down
            55   14  52 1 #Down
            56   15  53 1 #Up
            57   17  54 2
            58   18  55 1 #Down
            59   55  56 1
            60   56  57 2
///
ENTRY       D08557                      Drug
NAME        Talampicillin (INN)
FORMULA     C24H23N3O6S
EXACT_MASS  481.1308
MOL_WEIGHT  481.5209
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C11751
            ATC code: J01CA15
            Chemical structure group: DG00529
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 47747-56-8
            PubChem: 96025242
            ChEBI: 9391
            LigandBox: D08557
            NIKKAJI: J9.701B
ATOM        34
            1   C1y C    23.0300  -14.9800
            2   C5x C    23.0300  -16.3800
            3   N1y N    24.4300  -16.3800
            4   C1y C    24.4300  -14.9800
            5   C1y C    25.7600  -16.8000
            6   C1z C    26.6000  -15.6800
            7   S2x S    25.7600  -14.5600
            8   C1a C    27.5800  -16.6600
            9   C1a C    27.5800  -14.7000
            10  C7a C    26.2500  -18.1300
            11  O7a O    27.6500  -18.1300
            12  O6a O    25.4100  -19.3200
            13  N1b N    21.8400  -14.2800
            14  C5a C    20.6500  -14.9800
            15  O5x O    21.8400  -17.0800
            16  O5a O    20.6500  -16.3800
            17  C1c C    19.3900  -14.2800
            18  C8y C    18.2000  -14.9800
            19  N1a N    19.3900  -12.8800
            20  C8x C    17.0800  -14.2800
            21  C8x C    15.8200  -14.9800
            22  C8x C    15.8200  -16.3800
            23  C8x C    17.0800  -17.0800
            24  C8x C    18.2000  -16.3800
            25  C1y C    28.3500  -19.3900
            26  C8y C    29.7500  -19.3900
            27  O7x O    27.9300  -20.7200
            28  C7x C    29.0500  -21.5600
            29  C8y C    30.1700  -20.7200
            30  O6a O    29.0500  -22.9600
            31  C8x C    31.5700  -21.0000
            32  C8x C    32.4800  -19.9500
            33  C8x C    32.0600  -18.6200
            34  C8x C    30.7300  -18.3400
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   26  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   26  34 2
///
ENTRY       D08558                      Drug
NAME        Talipexole (INN)
FORMULA     C10H15N3S
EXACT_MASS  209.0987
MOL_WEIGHT  209.3112
CLASS       Neuropsychiatric agent
             DG01472  Dopamine agonist
              DG01468  Dopamine D2-receptor agonist
REMARK      Chemical structure group: DG01326
EFFICACY    Antiparkinsonian, Dopamine D2 receptor agonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 101626-70-4
            PubChem: 96025243
            LigandBox: D08558
            NIKKAJI: J33.385I
ATOM        14
            1   C8y C    22.5400  -16.1000
            2   C8y C    22.5400  -17.5000
            3   N5x N    23.8700  -17.9200
            4   C8y C    24.7100  -16.8000
            5   S2x S    23.8700  -15.6800
            6   C1x C    21.4200  -15.1900
            7   C1x C    20.0900  -15.5400
            8   N1y N    19.4600  -16.8000
            9   C1x C    20.0900  -18.0600
            10  C1x C    21.4200  -18.3400
            11  C1b C    18.0600  -16.8000
            12  N1a N    26.1100  -16.8000
            13  C2b C    17.3600  -15.6100
            14  C2a C    15.9600  -15.6100
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     7   8 1
            7     8   9 1
            8     6   7 1
            9     2  10 1
            10    1   6 1
            11    9  10 1
            12    8  11 1
            13    4  12 1
            14   11  13 1
            15   13  14 2
///
ENTRY       D08559                      Drug
NAME        Tamoxifen (INN);
            Tamoxifen (TN);
            Tamoplex (TN)
FORMULA     C26H29NO
EXACT_MASS  371.2249
MOL_WEIGHT  371.5146
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07108
            ATC code: L02BA01
            Chemical structure group: DG00734
            Product (DG00734): D00966<JP/US>
EFFICACY    Antineoplastic, Estrogen receptor agonist/antagonist
COMMENT     Active form of prodrug: Endoxifen [CPD:C16547]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 10540-29-1
            PubChem: 96025244
            ChEBI: 41774
            PDB-CCD: CTX
            LigandBox: D08559
            NIKKAJI: J10.452C
ATOM        28
            1   C8x C    24.7800  -19.3200
            2   C8y C    24.7800  -20.7200
            3   C8x C    23.5900  -21.4200
            4   C8x C    22.3300  -20.7200
            5   C8y C    22.3300  -19.3200
            6   C8x C    23.5900  -18.6200
            7   C8x C    19.8800  -20.7200
            8   C8y C    19.8800  -19.3200
            9   C2c C    21.1400  -18.6200
            10  C8x C    18.6900  -21.4200
            11  C8x C    17.5000  -20.7200
            12  C8x C    17.5000  -19.3200
            13  C8x C    18.6900  -18.6200
            14  C2c C    21.1400  -17.2200
            15  C1b C    19.8800  -16.5200
            16  C8y C    22.3300  -16.5200
            17  O2a O    25.9700  -21.4200
            18  C1b C    27.1600  -20.7200
            19  C1b C    28.3500  -21.4200
            20  C8x C    22.3300  -15.1200
            21  C8x C    23.5200  -14.4200
            22  C8x C    24.7800  -15.1200
            23  C8x C    24.7800  -16.5200
            24  C8x C    23.5200  -17.2200
            25  N1c N    29.5400  -20.7200
            26  C1a C    30.8000  -21.4200
            27  C1a C    29.5400  -19.3200
            28  C1a C    18.6900  -17.2200
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   16  24 1
            27   19  25 1
            28   25  26 1
            29   25  27 1
            30   15  28 1
///
ENTRY       D08560                      Drug
NAME        Tamsulosin (INN);
            Flomax (TN);
            Tamsulon (TN)
FORMULA     C20H28N2O5S
EXACT_MASS  408.1719
MOL_WEIGHT  408.5117
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
REMARK      Same as: C07124
            ATC code: G04CA02
            Chemical structure group: DG00490
            Product (DG00490): D01024<JP/US>
            Product (mixture): D11389<US>
EFFICACY    Antidysuria, alpha1-Adrenergic receptor antagonist
COMMENT     Drug affecting the renal function and the urinary tract
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 106133-20-4
            PubChem: 96025245
            ChEBI: 9398
            LigandBox: D08560
            NIKKAJI: J340.699G
ATOM        28
            1   C8y C    21.6300  -15.1200
            2   C1b C    20.4400  -14.4900
            3   C1c C    19.2500  -15.1200
            4   N1b N    18.0600  -14.4900
            5   C1b C    16.8000  -15.1200
            6   C1b C    15.6100  -14.4900
            7   O2a O    14.4200  -15.1200
            8   C8y C    13.1600  -14.4900
            9   C8x C    11.9700  -15.1200
            10  C8x C    21.6300  -16.5200
            11  C8y C    22.8900  -17.2200
            12  C8y C    24.0100  -16.5200
            13  C8x C    24.0100  -15.1200
            14  C8x C    22.8900  -14.4900
            15  C1a C    19.2500  -16.5200
            16  C8y C    13.1600  -13.0900
            17  C8x C    11.9700  -12.3900
            18  C8x C    10.7800  -13.0900
            19  C8x C    10.7800  -14.4900
            20  O2a O    14.4200  -12.3900
            21  O2a O    25.2700  -17.2200
            22  C1a C    26.4600  -16.5200
            23  S4a S    22.8900  -18.6200
            24  O3c O    24.2200  -18.6200
            25  N1a N    22.8900  -20.0200
            26  O3c O    21.4900  -18.6200
            27  C1b C    15.6100  -13.1600
            28  C1a C    16.8700  -12.4600
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    1  14 1
            15    3  15 1 #Up
            16    8  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19   9 2
            21   16  20 1
            22   12  21 1
            23   21  22 1
            24   11  23 1
            25   23  24 2
            26   23  25 1
            27   23  26 2
            28   20  27 1
            29   27  28 1
///
ENTRY       D08561                      Drug
NAME        Tandospirone (INN)
FORMULA     C21H29N5O2
EXACT_MASS  383.2321
MOL_WEIGHT  383.4873
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Chemical structure group: DG01306
            Product (DG01306): D01992<JP>
EFFICACY    Antianxiety, Tranquilizer, Serotonin 5-HT1A receptor agonist
COMMENT     Busupirone derivative
TARGET      HTR1A [HSA:3350] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 87760-53-0
            PubChem: 96025246
            ChEBI: 145673
            LigandBox: D08561
ATOM        28
            1   C1b C    23.9400  -16.8700
            2   C1b C    22.7500  -16.1700
            3   C1b C    21.5600  -16.8700
            4   C1b C    20.3700  -16.1700
            5   N1y N    19.1100  -16.8700
            6   C1x C    19.1100  -18.2700
            7   C1x C    17.9200  -18.9000
            8   N1y N    16.7300  -18.2700
            9   C1x C    16.7300  -16.8700
            10  C1x C    17.9200  -16.1700
            11  C8y C    15.5400  -18.9000
            12  N5x N    15.5400  -20.3000
            13  C8x C    14.3500  -21.0000
            14  C8x C    13.0900  -20.3000
            15  C8x C    13.0900  -18.9000
            16  N5x N    14.3500  -18.2700
            17  C1x C    29.8200  -15.3300
            18  C1x C    29.8900  -16.7300
            19  C1y C    28.6300  -17.5000
            20  C1y C    27.4400  -16.8000
            21  C1y C    27.4400  -15.4000
            22  C1y C    28.6300  -14.7000
            23  C5x C    26.1100  -17.2200
            24  N1y N    25.2700  -16.1000
            25  C5x C    26.1100  -14.9100
            26  O5x O    25.6900  -13.5800
            27  O5x O    25.7600  -18.4800
            28  C1x C    28.2100  -16.0300
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   23  24 1
            25   24  25 1
            26   21  25 1
            27   25  26 2
            28   23  27 2
            29   22  28 1 #Down
            30   19  28 1 #Down
            31   20  23 1
            32    1  24 1
///
ENTRY       D08562                      Drug
NAME        Tasonermin (INN);
            Beromun (TN)
FORMULA     C778H1225N215O231S2
EXACT_MASS  17340.016
MOL_WEIGHT  17350.483
REMARK      ATC code: L03AX11
EFFICACY    Antineoplastic
COMMENT     recombinant human TNF-alpha [HSA:7124] [KO:K03156]
TARGET      TNFRSF1 (CD120) [HSA:7132 7133] [KO:K03158 K05141]
DBLINKS     CAS: 94948-59-1
            PubChem: 96025247
///
ENTRY       D08563                      Drug
NAME        Iclaprim mesylate (USAN)
FORMULA     C19H22N4O3. CH4SO3
EXACT_MASS  450.1573
MOL_WEIGHT  450.5086
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
REMARK      ATC code: J01EA03
            Chemical structure group: DG00596
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION  
DBLINKS     PubChem: 96025248
            LigandBox: D08563
ATOM        31
            1   C8y C    23.0300  -25.2000
            2   C1b C    24.2200  -25.9000
            3   C8x C    21.8400  -25.9000
            4   C8y C    23.0300  -23.8000
            5   C8y C    25.4100  -25.2000
            6   C8y C    20.5800  -25.2000
            7   C8y C    21.8400  -23.1000
            8   C8y C    26.6700  -25.9000
            9   C8x C    25.4100  -23.7300
            10  C8y C    20.5800  -23.8000
            11  O2a O    19.3900  -25.9000
            12  N5x N    27.8600  -25.2000
            13  N1a N    26.6700  -27.3000
            14  N5x N    26.6700  -23.0300
            15  O2a O    19.3900  -23.1700
            16  C1a C    18.2000  -25.1300
            17  C8y C    27.8600  -23.7300
            18  C1a C    19.3900  -21.7000
            19  N1a N    29.0500  -23.0300
            20  C2x C    24.2200  -23.1000
            21  C2x C    24.2200  -21.7000
            22  C1y C    23.1000  -21.0000
            23  O2x O    21.8400  -21.7000
            24  C1y C    23.1000  -19.6000
            25  C1x C    23.8700  -18.4100
            26  C1x C    22.4700  -18.4100
            27  S4a S    34.2300  -23.6600
            28  O1d O    34.2197  -25.0600
            29  O1d O    34.2449  -22.2626
            30  C1a C    32.8301  -23.6474
            31  O1d O    35.6299  -23.6726
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   15  18 1
            18   17  19 1
            19    7  10 2
            20   14  17 1
            21    4  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25    7  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  24 1
            30   27  28 2
            31   27  29 2
            32   27  30 1
            33   27  31 1
///
ENTRY       D08565                      Drug
NAME        Telmesteine (INN);
            Reolase (TN)
FORMULA     C7H11NO4S
EXACT_MASS  205.0409
MOL_WEIGHT  205.2315
EFFICACY    Mucolytic
COMMENT     Cysteine derivative
DBLINKS     CAS: 122946-43-4
            PubChem: 96025249
            LigandBox: D08565
ATOM        13
            1   C1x C    14.6204  -17.4788
            2   S2x S    15.0296  -18.8177
            3   C1x C    16.4294  -18.8423
            4   C1y C    16.8853  -17.5186
            5   N1y N    15.7673  -16.6759
            6   C6a C    18.2152  -17.1120
            7   C7a C    15.7673  -15.2759
            8   O6a O    16.9735  -14.5794
            9   O7a O    14.5349  -14.5646
            10  C1b C    13.3434  -15.2528
            11  C1a C    12.1540  -14.5663
            12  O6a O    19.2152  -18.0441
            13  O6a O    18.5366  -15.7211
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Down
            7     5   7 1
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    6  12 1
            13    6  13 2
///
ENTRY       D08566                      Drug
NAME        Temocapril (INN)
FORMULA     C23H28N2O5S2
EXACT_MASS  476.144
MOL_WEIGHT  476.6088
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA14
            Chemical structure group: DG00345
            Product (DG00345): D01119<JP>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Temocaprilat [CPD:C11373]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 111902-57-9
            PubChem: 96025250
            LigandBox: D08566
            NIKKAJI: J245.716D
ATOM        32
            1   S2x S    30.2400  -15.8900
            2   C8x C    31.3600  -15.1200
            3   C8x C    30.9400  -13.7200
            4   C8x C    29.5400  -13.7200
            5   C8y C    29.1200  -15.1200
            6   C8y C    19.1100  -17.9900
            7   C1b C    20.3000  -17.2900
            8   C1b C    21.4900  -17.9900
            9   C1c C    22.7500  -17.2900
            10  N1b N    23.9400  -17.9900
            11  C1y C    25.1300  -17.2900
            12  C1x C    25.4800  -15.8900
            13  S2x S    26.7400  -15.3300
            14  C1y C    28.0000  -15.9600
            15  C1x C    28.2800  -17.2900
            16  C5x C    26.0400  -18.4100
            17  N1y N    27.4400  -18.4100
            18  O5x O    25.4100  -19.6700
            19  C8x C    17.9200  -17.2900
            20  C8x C    16.6600  -17.9900
            21  C8x C    16.6600  -19.3900
            22  C8x C    17.9200  -20.0900
            23  C8x C    19.1100  -19.3900
            24  C7a C    22.7500  -15.8900
            25  O6a O    23.9400  -15.1900
            26  O7a O    21.4900  -15.1900
            27  C1b C    20.3000  -15.8900
            28  C1a C    19.1100  -15.1900
            29  C1b C    28.0000  -19.6700
            30  C6a C    27.2300  -20.7900
            31  O6a O    27.7900  -22.1200
            32  O6a O    25.8300  -20.7900
BOND        34
            1     7   8 1
            2    15  17 1
            3    16  17 1
            4     1   2 1
            5    16  18 2
            6     8   9 1
            7     2   3 2
            8     9  10 1
            9     3   4 1
            10   11  10 1 #Up
            11    6  19 2
            12   19  20 1
            13   20  21 2
            14   21  22 1
            15   22  23 2
            16   23   6 1
            17    5   1 1
            18    9  24 1 #Up
            19    4   5 2
            20   24  25 2
            21   12  13 1
            22   24  26 1
            23   26  27 1
            24   13  14 1
            25   27  28 1
            26   14   5 1 #Down
            27   12  11 1
            28   17  29 1
            29    6   7 1
            30   29  30 1
            31   14  15 1
            32   30  31 2
            33   30  32 1
            34   11  16 1
///
ENTRY       D08567                      Drug
NAME        Temocillin disodium salt;
            Negaban (TN)
FORMULA     C16H16N2O7S2. 2Na
EXACT_MASS  458.0194
MOL_WEIGHT  458.417
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      ATC code: J01CA17
            Chemical structure group: DG00531
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 61545-06-0
            PubChem: 96025251
            LigandBox: D08567
            NIKKAJI: J21.368C
ATOM        29
            1   C1z C    28.2126  -18.0815
            2   C5x C    28.2126  -19.4778
            3   N1y N    29.6088  -19.4778
            4   C1y C    29.6088  -18.0815
            5   C1y C    30.9352  -19.8268
            6   C1z C    31.7031  -18.7796
            7   S2x S    30.9352  -17.6627
            8   C1a C    32.6805  -19.7570
            9   C1a C    32.6805  -17.8023
            10  C6a C    31.3541  -21.2230
            11  O6a O    32.7503  -21.2230 #-
            12  O6a O    30.5862  -22.3400
            13  N1b N    27.0956  -17.3834
            14  C5a C    25.9089  -18.0815
            15  O5x O    27.0956  -20.1060
            16  O5a O    25.9089  -19.4778
            17  C1c C    24.6523  -17.3834
            18  C6a C    23.4655  -18.0815
            19  C8y C    24.6521  -15.9872
            20  O6a O    22.2089  -17.4532 #-
            21  O6a O    23.4657  -19.4778
            22  C8x C    25.8390  -15.1495
            23  C8x C    25.3504  -13.8231
            24  S2x S    23.9542  -13.8231
            25  C8x C    23.5353  -15.1495
            26  O2a O    28.2126  -16.2665
            27  C1a C    29.3994  -15.5684
            28  Z   Na   34.0069  -22.8985 #+
            29  Z   Na   18.6485  -15.4985 #+
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
            28    1  26 1 #Down
            29   26  27 1
///
ENTRY       D08568                      Drug
NAME        Tenoic acid (DCF);
            Thiophene-2-carbixylic acid;
            Rhinotrophyl (TN)
FORMULA     C5H4O2S
EXACT_MASS  127.9932
MOL_WEIGHT  128.1491
EFFICACY    Expectorant
DBLINKS     CAS: 527-72-0
            PubChem: 96025252
            ChEBI: 71241
            PDB-CCD: C21
            LigandBox: D08568
            NIKKAJI: J25.404E
ATOM        8
            1   C8x C    16.6558  -16.7546
            2   C8x C    17.0419  -18.1003
            3   C8x C    18.4410  -18.1490
            4   C8y C    18.9197  -16.8334
            5   S2x S    17.8164  -15.9716
            6   C6a C    20.2555  -16.4499
            7   O6a O    21.2495  -17.4095
            8   O6a O    20.5922  -15.0977
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 2
///
ENTRY       D08569                      Drug
NAME        Terazosin (INN);
            Terazosabb (TN)
FORMULA     C19H25N5O4
EXACT_MASS  387.1907
MOL_WEIGHT  387.4329
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      Same as: C07127
            ATC code: G04CA03
            Chemical structure group: DG00491
            Product (DG00491): D00610<JP/US> D11585<US>
EFFICACY    Antidysuria, Antihypertensive, alpha1-Adrenergic receptor antagonist
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 63590-64-7
            PubChem: 96025253
            ChEBI: 9445
            LigandBox: D08569
            NIKKAJI: J19.669J
ATOM        28
            1   C8y C    27.0900  -19.6700
            2   C8y C    27.0900  -18.2700
            3   C8x C    28.2800  -20.3700
            4   C8y C    25.9000  -20.3700
            5   N5x N    25.9000  -17.5700
            6   C8x C    28.2800  -17.5700
            7   C8y C    29.5400  -19.6700
            8   N5x N    24.6400  -19.6700
            9   N1a N    25.9000  -21.7700
            10  C8y C    24.6400  -18.2700
            11  C8y C    29.5400  -18.2700
            12  O2a O    30.7300  -20.3700
            13  N1y N    23.4500  -17.5700
            14  O2a O    30.7300  -17.5700
            15  C1a C    31.9200  -19.6700
            16  C1x C    23.4500  -16.1700
            17  C1x C    22.2600  -18.2700
            18  C1a C    31.9200  -18.2700
            19  C1x C    22.2600  -15.4700
            20  C1x C    21.0000  -17.5700
            21  N1y N    21.0000  -16.1700
            22  C5a C    19.8100  -15.4700
            23  C1y C    18.6200  -16.1700
            24  O5a O    19.8100  -14.0700
            25  C1x C    18.6200  -17.5700
            26  O2x O    17.2900  -15.7500
            27  C1x C    16.4500  -16.8700
            28  C1x C    17.2900  -17.9900
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    7  11 1
            22    8  10 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   25  28 1
///
ENTRY       D08570                      Drug
NAME        Terbutaline (INN);
            Asthmasian (TN)
FORMULA     C12H19NO3
EXACT_MASS  225.1365
MOL_WEIGHT  225.2842
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Same as: C07129
            ATC code: R03AC03 R03CC03
            Chemical structure group: DG01046
            Product (DG01046): D00688<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 23031-25-6
            PubChem: 96025254
            ChEBI: 9449
            LigandBox: D08570
            NIKKAJI: J11.466I
ATOM        16
            1   C8y C    22.9600  -18.6200
            2   C1c C    24.1500  -19.3200
            3   C8x C    22.9600  -17.2200
            4   C8x C    21.7700  -19.3200
            5   C1b C    25.4100  -18.6200
            6   O1a O    24.1500  -20.7200
            7   C8y C    21.7700  -16.5200
            8   C8y C    20.5100  -18.6200
            9   N1b N    26.6000  -19.3200
            10  C8x C    20.5100  -17.2200
            11  O1a O    21.7700  -15.1200
            12  O1a O    19.3200  -19.3200
            13  C1d C    27.7900  -18.6200
            14  C1a C    29.0500  -19.3200
            15  C1a C    29.0500  -17.9200
            16  C1a C    27.7900  -17.2200
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  10 1
///
ENTRY       D08571                      Drug
NAME        Terlipressin acetate (JAN);
            Heamopressin (TN);
            Terlivaz (TN)
FORMULA     C52H74N16O15S2. (C2H4O2)x
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      ATC code: H01BA04
            Chemical structure group: DG00498
EFFICACY    Antidiuretic, Vasoconstrictor, Arginine vasopressin receptor agonist
COMMENT     Arg-vasopressin [CPD:C13662] derivative
            Posterior pituitary hormone
            Improve kidney function with hepatorenal syndrome with rapid reduction in kidney function.
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     CAS: 914453-96-6
            PubChem: 96025255
            LigandBox: D08571
ATOM        89
            1   N1y N     5.8800  -18.4100
            2   C1y C     6.3000  -19.6000
            3   C5a C     5.8800  -16.5200
            4   C1x C     4.6200  -18.4100
            5   C1x C     5.2500  -20.4400
            6   C1y C     6.9300  -15.8900
            7   O5a O     4.6900  -15.8900
            8   C1x C     4.2000  -19.6700
            9   N1x N     6.9300  -14.5600
            10  C1x C     8.0500  -16.5200
            11  C5x C     8.0500  -14.0000
            12  S3x S     9.1000  -15.8900
            13  C1y C     8.0500  -12.7400
            14  O5x O     9.1000  -14.5600
            15  S3x S    10.2200  -16.5200
            16  N1x N     6.9300  -12.1100
            17  C1b C     9.1000  -12.1100
            18  C1x C    11.2700  -15.8900
            19  C5x C     6.9300  -10.3600
            20  C5a C    10.2200  -12.7400
            21  C1y C    12.4600  -16.5200
            22  C1y C     8.8900   -9.3100
            23  O5x O     5.8800   -9.7300
            24  N1a N    11.2700  -12.1100
            25  O5a O    10.2200  -14.0000
            26  C5x C    13.5100  -15.8900
            27  N1b N    12.4600  -18.5500
            28  N1x N    10.6400  -10.3600
            29  C1b C     8.8900   -7.7000
            30  N1x N    14.6300  -16.5200
            31  O5x O    13.5100  -14.5600
            32  C5x C    12.4600   -9.3100
            33  C1b C     7.8400   -7.0000
            34  C1y C    15.7500  -15.8900
            35  C1y C    14.7000  -10.3600
            36  O5x O    12.4600   -7.9800
            37  C1b C    16.8700  -16.5200
            38  C5x C    15.7500  -14.5600
            39  C1b C    15.8900   -9.3800
            40  N1x N    14.7000  -13.5800
            41  C8y C    17.9200  -15.8900
            42  O5x O    16.8700  -14.0000
            43  C8y C    17.0800  -10.0100
            44  C8x C    19.0400  -16.4500
            45  C8x C    17.9200  -14.5600
            46  C8x C    17.0800  -11.2700
            47  C8x C    18.1300   -9.3100
            48  C8x C    20.1600  -15.8900
            49  C8x C    19.0400  -14.0000
            50  C8x C    18.1300  -11.9000
            51  C8x C    19.2500  -10.0100
            52  C8y C    20.1600  -14.5600
            53  C8x C    19.2500  -11.2700
            54  O1a O    21.2800  -14.0000
            55  C5a C    13.5800  -19.2500
            56  C1b C    14.7700  -18.5500
            57  N1b N    15.8900  -19.2500
            58  C5a C    17.0800  -18.5500
            59  C1b C    18.2000  -19.2500
            60  N1b N    19.3900  -18.5500
            61  C5a C    20.5100  -19.2500
            62  C1b C    21.6300  -18.5500
            63  N1a N    22.8200  -19.2500
            64  O5a O    20.5100  -20.6500
            65  C5a C     7.5600  -20.0200
            66  O5a O     8.5400  -19.0400
            67  N1b N     7.5600  -21.3500
            68  C1c C     8.7500  -22.0500
            69  C1b C     9.9400  -21.4200
            70  C1b C    11.0600  -22.1200
            71  C1b C    12.3200  -21.4200
            72  C1b C    13.4400  -22.1900
            73  N1a N    14.6300  -21.4900
            74  C5a C     8.7500  -23.3800
            75  O5a O     7.4900  -24.0800
            76  N1b N     9.8700  -24.0800
            77  C1b C    11.0600  -23.4500
            78  C5a C    12.2500  -24.1500
            79  N1a N    13.4400  -23.4500
            80  O5a O    12.2500  -25.4800
            81  O5a O    13.5800  -20.6500
            82  O5a O    17.0800  -17.2200
            83  C5a C     6.5800   -7.6300
            84  N1a N     5.3900   -6.9300
            85  O5a O     6.5800   -9.0300
            86  O6a O    27.9300  -17.8500
            87  C6a C    29.1424  -17.1500
            88  C1a C    30.3549  -17.8500
            89  O6a O    29.1424  -15.7502
BOND        91
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     6   3 1 #Up
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   22  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   32  35 1
            35   32  36 2
            36   34  37 1 #Down
            37   34  38 1
            38   35  39 1 #Down
            39   35  40 1
            40   37  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 2
            44   41  45 1
            45   43  46 2
            46   43  47 1
            47   44  48 1
            48   45  49 2
            49   46  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 2
            53   52  54 1
            54    5   8 1
            55   38  40 1
            56   49  52 1
            57   51  53 1
            58   27  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   61  64 2
            68    2  65 1 #Down
            69   65  66 2
            70   65  67 1
            71   67  68 1
            72   68  69 1 #Up
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   68  74 1
            78   74  75 2
            79   74  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   78  80 2
            84   55  81 2
            85   58  82 2
            86   33  83 1
            87   83  84 1
            88   83  85 2
            89   86  87 1
            90   87  88 1
            91   87  89 2
BRACKET     1    26.4600  -19.3200   26.4600  -14.4900
            1    32.4100  -14.4900   32.4100  -19.3200
            1  x
  ORIGINAL  1   86  87  88  89
  REPEAT    1 
///
ENTRY       D08572                      Drug
NAME        Tertatolol hydrochloride;
            Artex (TN)
FORMULA     C16H25NO2S. HCl
EXACT_MASS  331.1373
MOL_WEIGHT  331.9011
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AA16
            Chemical structure group: DG00309
EFFICACY    Antiarrhythmic, Antihypertensive, beta-Adrenergic receptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 33580-30-2
            PubChem: 96025256
            LigandBox: D08572
            NIKKAJI: J364.974A
ATOM        21
            1   C8x C    15.9600  -17.0800
            2   C8x C    15.9600  -18.4800
            3   C8x C    14.7700  -19.1800
            4   C8y C    13.5800  -18.4800
            5   C8y C    13.5800  -17.0800
            6   C8y C    14.7700  -16.3800
            7   C1x C    12.3900  -19.2500
            8   C1x C    11.1300  -18.5500
            9   C1x C    11.1300  -17.1500
            10  S2x S    12.3200  -16.3800
            11  O2a O    14.7700  -14.9800
            12  C1b C    15.9600  -14.2800
            13  C1c C    17.1500  -14.9800
            14  C1b C    18.4800  -14.2800
            15  N1b N    19.6700  -14.9800
            16  C1d C    20.8600  -14.2800
            17  O1a O    17.1500  -16.3800
            18  C1a C    22.0781  -14.9701
            19  C1a C    20.8486  -12.8800
            20  C1a C    22.0724  -13.5800
            21  X   Cl   26.1100  -16.9400
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 1
            19   16  18 1
            20   16  19 1
            21   16  20 1
///
ENTRY       D08573                      Drug
NAME        Testosterone decanoate;
            Testosterone 17beta-decanoate;
            Testocaps (TN)
FORMULA     C29H46O3
EXACT_MASS  442.3447
MOL_WEIGHT  442.6737
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C14607
            ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 5721-91-5
            PubChem: 96025257
            ChEBI: 35000
            LigandBox: D08573
            NIKKAJI: J225.117E
ATOM        32
            1   C1x C    15.2600  -19.9500
            2   C5x C    15.2600  -21.3500
            3   C2x C    16.4500  -22.0500
            4   C2y C    17.6400  -21.3500
            5   C1z C    17.6400  -19.9500
            6   C1x C    16.4500  -19.3200
            7   C1x C    18.7600  -22.0500
            8   C1x C    19.9500  -21.3500
            9   C1y C    19.9500  -19.9500
            10  C1y C    18.7600  -19.3200
            11  C1y C    21.1400  -19.3200
            12  C1z C    21.1400  -17.9200
            13  C1x C    19.9500  -17.2200
            14  C1x C    18.7600  -17.9200
            15  C1x C    23.5200  -19.3200
            16  C1x C    23.5200  -17.9200
            17  C1y C    22.3300  -17.2200
            18  C1a C    21.2100  -16.5200
            19  O7a O    22.3300  -15.8900
            20  O5x O    14.0000  -22.0500
            21  C1a C    17.6400  -18.5500
            22  C7a C    23.5200  -15.1900
            23  C1b C    24.7100  -15.8900
            24  O6a O    23.5200  -13.7900
            25  C1b C    25.9700  -15.1900
            26  C1b C    27.0900  -15.8900
            27  C1b C    28.3500  -15.1900
            28  C1b C    29.5400  -15.8900
            29  C1b C    30.7300  -15.1900
            30  C1b C    31.9200  -15.8900
            31  C1b C    33.1100  -15.1900
            32  C1a C    34.3000  -15.8900
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    2  20 2
            24    5  21 1 #Up
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
///
ENTRY       D08574                      Drug
NAME        Testosterone phenylpropionate;
            Testosterone 17beta-phenpropionate;
            Testanon 50 (TN)
FORMULA     C28H36O3
EXACT_MASS  420.2664
MOL_WEIGHT  420.5836
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
             DG02006  Testosterone
REMARK      Same as: C14667
            ATC code: G03BA03
            Chemical structure group: DG00460
            Product (DG00460): D00075<US> D00957<US> D00958<JP/US> D06087<US>
EFFICACY    Replenisher (androgen), Androgen receptor agonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 1255-49-8
            PubChem: 96025258
            ChEBI: 35002
            LigandBox: D08574
            NIKKAJI: J61.332K
ATOM        31
            1   C1x C    17.6400  -20.0200
            2   C5x C    17.6400  -21.3500
            3   C2x C    18.8300  -22.0500
            4   C2y C    20.0200  -21.3500
            5   C1z C    20.0200  -20.0200
            6   C1x C    18.8300  -19.3200
            7   C1x C    21.2100  -22.0500
            8   C1x C    22.3300  -21.3500
            9   C1y C    22.3300  -20.0200
            10  C1y C    21.2100  -19.3200
            11  C1y C    23.5200  -19.3200
            12  C1z C    23.5200  -17.9200
            13  C1x C    22.3300  -17.2900
            14  C1x C    21.2100  -17.9200
            15  C1x C    25.9000  -19.3200
            16  C1x C    25.9000  -17.9200
            17  C1y C    24.7100  -17.2900
            18  C1a C    23.5900  -16.5900
            19  O7a O    24.7100  -15.8900
            20  C1a C    20.0200  -18.6200
            21  O5x O    16.4500  -22.0500
            22  C7a C    25.9700  -15.1900
            23  C1b C    27.1600  -15.8900
            24  O6a O    25.9700  -13.7900
            25  C1b C    28.3500  -15.1900
            26  C8y C    29.5400  -15.8900
            27  C8x C    29.5400  -17.2900
            28  C8x C    30.7300  -17.9900
            29  C8x C    31.9200  -17.2900
            30  C8x C    31.9200  -15.8900
            31  C8x C    30.7300  -15.1900
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23    5  20 1 #Up
            24    2  21 2
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
///
ENTRY       D08575                      Drug
NAME        Tetrabenazine (JAN/INN);
            Nitoman (TN);
            Xenazine (TN)
FORMULA     C19H27NO3
EXACT_MASS  317.1991
MOL_WEIGHT  317.4226
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02972  CBR substrate
REMARK      Same as: C11168
            Therapeutic category: 1190
            ATC code: N07XX06
            Product: D08575<JP/US>
EFFICACY    Neuroleptic, Vesicular monoamine transporter inhibitor
  DISEASE   Huntington's disease [DS:H00059]
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CBR [HSA:873 874]
INTERACTION  
DBLINKS     CAS: 58-46-8
            PubChem: 96025259
            ChEBI: 64028 9467
            LigandBox: D08575
            NIKKAJI: J4.592F
ATOM        23
            1   C1x C    24.2200  -16.8700
            2   C1y C    24.2200  -18.2700
            3   N1y N    25.4100  -18.9700
            4   C1x C    26.6700  -18.2700
            5   C1y C    26.6700  -16.8700
            6   C5x C    25.4100  -16.1700
            7   C8y C    23.0300  -18.9700
            8   C8y C    23.0300  -20.3700
            9   C1x C    24.2200  -21.0700
            10  C1x C    25.4100  -20.3700
            11  C8y C    20.5800  -18.9700
            12  C8y C    20.5800  -20.3700
            13  C8x C    21.7700  -21.0700
            14  C8x C    21.7700  -18.2700
            15  O5x O    25.4100  -14.7700
            16  C1b C    27.8600  -16.1700
            17  C1c C    29.0500  -16.8700
            18  C1a C    30.2400  -16.1700
            19  C1a C    29.0500  -18.2700
            20  O2a O    19.3900  -18.2700
            21  O2a O    19.3900  -21.0700
            22  C1a C    18.1300  -18.9700
            23  C1a C    18.1300  -20.3700
BOND        25
            1     5   6 1
            2     6   1 1
            3    11  12 2
            4    12  13 1
            5    13   8 2
            6     7  14 2
            7    14  11 1
            8     1   2 1
            9     6  15 2
            10    2   3 1
            11    5  16 1
            12    3   4 1
            13   16  17 1
            14    7   8 1
            15   17  18 1
            16    8   9 1
            17   17  19 1
            18    9  10 1
            19   11  20 1
            20   10   3 1
            21   12  21 1
            22    2   7 1
            23   20  22 1
            24    4   5 1
            25   21  23 1
///
ENTRY       D08576                      Drug
NAME        Tetramisole (INN);
            Ascaverm (TN);
            Tetramisole [veterinary] (TN)
FORMULA     C11H12N2S
EXACT_MASS  204.0721
MOL_WEIGHT  204.2914
REMARK      Chemical structure group: DG02904
EFFICACY    Anthelmintic
COMMENT     Imidazothiazole derivative
            stereoisomer of Levamisole [DR:D08114]
DBLINKS     CAS: 5036-02-2
            PubChem: 96025260
            ChEBI: 77289
            LigandBox: D08576
            NIKKAJI: J311.241A
ATOM        14
            1   N1y N    26.3200  -18.6200
            2   C2y C    26.3200  -17.2200
            3   N2x N    24.9900  -16.8000
            4   C1y C    24.1500  -17.9200
            5   C1x C    24.9900  -19.0400
            6   C1x C    27.6500  -19.0400
            7   C1x C    28.4200  -17.9200
            8   S2x S    27.6500  -16.8000
            9   C8y C    22.7500  -17.9200
            10  C8x C    22.0500  -16.7300
            11  C8x C    20.6500  -16.7300
            12  C8x C    19.9500  -17.9200
            13  C8x C    20.6500  -19.1100
            14  C8x C    22.0500  -19.1100
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
///
ENTRY       D08577                      Drug
NAME        Tetridamine maleate;
            Deb (TN);
            Fomene (TN)
FORMULA     C9H15N3. C4H4O4
EXACT_MASS  281.1376
MOL_WEIGHT  281.3077
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 22911-97-3
            PubChem: 96025261
            LigandBox: D08577
            NIKKAJI: J321.161D
ATOM        20
            1   C1x C    16.2913  -16.5029
            2   C1x C    16.2913  -17.9193
            3   C1x C    17.5660  -18.6274
            4   C8y C    18.7699  -17.9193
            5   C8y C    18.7699  -16.5029
            6   C1x C    17.5660  -15.7947
            7   C8y C    20.1154  -18.4150
            8   N4y N    20.9652  -17.2111
            9   N5x N    20.1154  -16.0780
            10  C1a C    22.3108  -17.2111
            11  N1b N    20.5403  -19.7605
            12  C1a C    21.9567  -20.0438
            13  C6a C    30.7381  -17.9193
            14  C2b C    30.1007  -16.7862
            15  O6a O    30.1007  -19.0524
            16  O6a O    32.0128  -17.9193
            17  C2b C    28.4011  -16.7862
            18  C6a C    27.6929  -17.9193
            19  O6a O    26.4182  -17.9193
            20  O6a O    28.4011  -19.0524
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 2
            11    8  10 1
            12    7  11 1
            13   11  12 1
            14   18  19 1
            15   18  20 2
            16   13  14 1
            17   13  15 1
            18   13  16 2
            19   14  17 2
            20   17  18 1
///
ENTRY       D08578                      Drug
NAME        Tetryzoline (INN);
            Tetrahydrozoline;
            Caltheon (TN)
FORMULA     C13H16N2
EXACT_MASS  200.1313
MOL_WEIGHT  200.2795
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      Same as: C07912
            ATC code: R01AA06 R01AB03 S01GA02
            Chemical structure group: DG01030
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 84-22-0
            PubChem: 96025262
            ChEBI: 28674
            LigandBox: D08578
            NIKKAJI: J4.437G
ATOM        15
            1   C8x C    16.2400  -18.6900
            2   C8x C    16.2400  -17.2900
            3   C8x C    17.5000  -16.5900
            4   C8y C    18.6900  -17.2900
            5   C8y C    18.6900  -18.6900
            6   C8x C    17.5000  -19.3900
            7   C1y C    19.8800  -16.5900
            8   C1x C    21.0700  -17.2900
            9   C1x C    21.0700  -18.6900
            10  C1x C    19.8800  -19.3900
            11  C2y C    19.8800  -15.1200
            12  N2x N    18.7600  -14.2800
            13  C1x C    19.1800  -12.9500
            14  C1x C    20.5800  -12.9500
            15  N1x N    21.0000  -14.2800
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
///
ENTRY       D08579                      Drug
NAME        Thebacon hydrochloride;
            Acedicone (TN)
FORMULA     C20H23NO4. HCl
EXACT_MASS  377.1394
MOL_WEIGHT  377.8619
REMARK      ATC code: R05DA10
            Chemical structure group: DG01079
EFFICACY    Antitussive
COMMENT     Opium alkaloid
DBLINKS     CAS: 20236-82-2
            PubChem: 96025263
            LigandBox: D08579
            NIKKAJI: J281.169C
ATOM        26
            1   C8y C    15.6721  -13.4997
            2   C8y C    15.6721  -14.8908
            3   C8y C    16.8545  -15.5168
            4   C8y C    18.0369  -14.8908
            5   C8x C    18.0369  -13.4997
            6   C8x C    16.8545  -12.8737
            7   C1z C    16.8545  -16.8383
            8   C1y C    18.0369  -17.5339
            9   C1y C    19.1498  -16.8383
            10  C1x C    19.1498  -15.5168
            11  C1y C    15.6721  -17.5339
            12  C2y C    15.6721  -18.8555
            13  C2x C    16.8545  -19.4815
            14  C1x C    18.0369  -18.8555
            15  O2x O    14.7678  -16.2123
            16  N1y N    20.3324  -17.5339
            17  O2a O    14.5592  -12.8737
            18  C1a C    13.4463  -13.4997
            19  O7a O    14.5592  -19.4815
            20  C7a C    13.4463  -18.8555
            21  C1a C    12.2639  -19.4815
            22  O6a O    13.4463  -17.5339
            23  C1x C    17.8283  -15.9341
            24  C1x C    20.3322  -15.9341
            25  C1a C    21.2359  -18.8550
            26  X   Cl   25.0621  -17.8817
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 1
            17    2  15 1
            18   11  15 1
            19    9  16 1 #Up
            20    1  17 1
            21   17  18 1
            22   12  19 1
            23   19  20 1
            24   20  21 1
            25   20  22 2
            26    7  23 1 #Up
            27   16  24 1
            28   24  23 1
            29   16  25 1
///
ENTRY       D08580                      Drug
NAME        Thiamine (INN);
            Vitamin B1 (TN)
FORMULA     C12H17N4OS. Cl
EXACT_MASS  300.0812
MOL_WEIGHT  300.8076
REMARK      ATC code: A11DA01
            Chemical structure group: DG00125
            Product (DG00125): D02094<JP/US>
EFFICACY    Supplement (vitamin B1)
DBLINKS     CAS: 59-43-8
            PubChem: 96025264
            ChEBI: 33283
            LigandBox: D08580
            NIKKAJI: J203.781E
ATOM        19
            1   N5y N    24.2200  -17.3600 #+
            2   C8y C    25.3400  -18.2000
            3   C1b C    23.0300  -16.6600
            4   C8x C    24.7100  -16.0300
            5   C8y C    26.5300  -17.3600
            6   C1a C    25.3400  -19.6000
            7   C8y C    21.8400  -17.3600
            8   S2x S    26.1100  -16.0300
            9   C1b C    27.7200  -18.0600
            10  C8y C    21.8400  -18.7600
            11  C8x C    20.5800  -16.6600
            12  C1b C    28.9100  -17.2900
            13  N5x N    20.5800  -19.4600
            14  N1a N    23.0300  -19.4600
            15  N5x N    19.3900  -17.3600
            16  O1a O    30.1700  -17.9900
            17  C8y C    19.3900  -18.7600
            18  C1a C    18.2000  -19.4600
            19  X   Cl   24.0100  -15.0500 #-
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1
///
ENTRY       D08581                      Drug
NAME        Monophosphothiamine (INN);
            Thiamine monophosphate chloride
FORMULA     C12H18N4O4PS. Cl
EXACT_MASS  380.0475
MOL_WEIGHT  380.7875
REMARK      ATC code: A11DA01
            Chemical structure group: DG00125
            Product (DG00125): D02094<JP/US>
EFFICACY    Supplement (vitamin B1)
COMMENT     See Thiamine [CPD:C00378]
DBLINKS     CAS: 532-40-1
            PubChem: 96025265
            ChEBI: 18338
            LigandBox: D08581
            NIKKAJI: J244.613H
ATOM        23
            1   N5x N    18.9700  -22.6800
            2   C8y C    18.9700  -24.0800
            3   N5x N    20.1600  -24.7800
            4   C8y C    21.4200  -24.0800
            5   C8y C    21.4200  -22.6800
            6   C8x C    20.1600  -21.9800
            7   C1a C    17.7800  -24.7800
            8   N1a N    22.6100  -24.7800
            9   C1b C    22.6100  -21.9800
            10  N5y N    23.8000  -22.6800 #+
            11  C8y C    24.9900  -23.4500
            12  C8y C    26.1100  -22.6100
            13  S2x S    25.6200  -21.2800
            14  C8x C    24.2200  -21.2800
            15  C1a C    24.9900  -24.8500
            16  C1b C    27.3000  -23.3100
            17  C1b C    28.4900  -22.6100
            18  O2b O    29.6800  -23.3100
            19  P1b P    31.0799  -23.2927
            20  O1c O    32.4798  -23.2861
            21  O1c O    31.0681  -21.9101
            22  O1c O    31.0920  -24.7099
            23  X   Cl   27.8600  -20.0900 #-
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   10  14 2
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 2
///
ENTRY       D08582                      Drug
NAME        Thiamphenicol glycinate acetylcysteinate;
            Fluimucil antibiotic (TN)
FORMULA     C19H25Cl2N3O8S2
EXACT_MASS  557.046
MOL_WEIGHT  558.4531
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      ATC code: J01BA02
            Chemical structure group: DG00516
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 75639-30-4
            PubChem: 96025266
            LigandBox: D08582
            NIKKAJI: J307.599K
ATOM        34
            1   C8y C    17.3821  -14.2387
            2   C8x C    17.3821  -15.6400
            3   C8x C    16.1910  -16.3406
            4   C8y C    14.9299  -15.6400
            5   C8x C    14.9299  -14.2387
            6   C8x C    16.1910  -13.5381
            7   S4a S    13.7388  -16.3406
            8   C1a C    12.8981  -15.0096
            9   O3c O    14.5095  -17.5317
            10  O3c O    12.6178  -17.1114
            11  C1c C    18.5732  -13.5381
            12  C1c C    19.7643  -14.2387
            13  O1a O    18.5732  -12.1368
            14  N1b N    20.9836  -13.5480
            15  C1b C    19.7529  -15.6400
            16  C5a C    22.1660  -14.2438
            17  C1c C    23.3725  -13.5601
            18  O5a O    22.2245  -15.6400
            19  X   Cl   24.5448  -14.2497
            20  X   Cl   23.3844  -12.1376
            21  O7a O    18.6124  -16.3258
            22  C7a C    18.5991  -17.7412
            23  C1c C    19.8196  -18.3823
            24  O6a O    17.3959  -18.5018
            25  C5a C    21.0192  -17.6243
            26  N1a N    19.8052  -19.7731
            27  N1b N    22.2552  -18.2735
            28  O5a O    21.0323  -16.2019
            29  C1c C    23.4485  -17.5191
            30  C4a C    23.4631  -16.1330
            31  O4a O    24.6961  -15.4383
            32  C1b C    24.6641  -18.1971
            33  S2a S    25.8468  -17.4904
            34  C1a C    27.0607  -18.1673
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    1  11 1
            12   11  12 1
            13   11  13 1 #Up
            14   12  14 1
            15   12  15 1 #Down
            16   14  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   17  20 1
            21   15  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   23  26 1
            27   25  27 1
            28   25  28 2
            29   29  27 1 #Down
            30   29  30 1
            31   30  31 2
            32   29  32 1
            33   32  33 1
            34   33  34 1
///
ENTRY       D08583                      Drug
NAME        Thiamphenicol aminoacetate hydrochloride (JAN);
            Thiamphenicol glycinate hydrochloride;
            Urfamycin (TN)
FORMULA     C14H18Cl2N2O6S. HCl
EXACT_MASS  448.0029
MOL_WEIGHT  449.7345
CLASS       Antibacterial
             DG01576  Amphenicol type antibacterial
REMARK      ATC code: J01BA02
            Chemical structure group: DG00516
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Amphenicol derivative
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 2611-61-2
            PubChem: 96025267
            LigandBox: D08583
            NIKKAJI: J364.961J
ATOM        26
            1   C8x C    20.4400  -16.1700
            2   C8y C    20.4400  -17.5700
            3   C8x C    21.6300  -18.2700
            4   C8x C    22.8900  -17.5700
            5   C8y C    22.8900  -16.1700
            6   C8x C    21.6300  -15.4700
            7   S4a S    19.2500  -18.2700
            8   C1c C    24.0800  -15.4700
            9   C1c C    25.2700  -16.1700
            10  N1b N    26.4600  -15.4700
            11  C5a C    27.7200  -16.1700
            12  C1c C    28.9100  -15.4700
            13  X   Cl   30.1000  -16.1700
            14  O1a O    24.0800  -14.0700
            15  O5a O    27.7200  -17.5700
            16  X   Cl   28.9100  -14.0700
            17  C1a C    18.2000  -17.2900
            18  C1b C    25.2700  -17.5700
            19  O3c O    18.2700  -19.2500
            20  O3c O    20.2300  -19.2500
            21  O7a O    24.0800  -18.2700
            22  C7a C    24.0800  -19.6700
            23  C1b C    22.8900  -20.3700
            24  O6a O    25.2700  -20.3700
            25  N1a N    22.8900  -21.7700
            26  X   Cl   32.0600  -19.4600
BOND        25
            1     4   5 1
            2    10  11 1
            3     5   6 2
            4    11  12 1
            5     6   1 1
            6    12  13 1
            7     8  14 1 #Up
            8     2   7 1
            9    11  15 2
            10    1   2 2
            11   12  16 1
            12    5   8 1
            13    2   3 1
            14    8   9 1
            15    7  17 1
            16    3   4 2
            17    9  18 1 #Down
            18    9  10 1
            19    7  19 2
            20    7  20 2
            21   18  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
///
ENTRY       D08584                      Drug
NAME        Thioacetazone (INN);
            Amithiozone;
            Citazone (TN)
FORMULA     C10H12N4OS
EXACT_MASS  236.0732
MOL_WEIGHT  236.2935
CLASS       Antibacterial
             DG01966  Antitubercular
              DG01788  Thiocarbamide derivative
REMARK      ATC code: J04AK07
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Thiocarbamide derivative
INTERACTION  
DBLINKS     CAS: 104-06-3
            PubChem: 96025268
            LigandBox: D08584
            NIKKAJI: J5.023G
ATOM        16
            1   C8x C    16.3100  -19.1800
            2   C8y C    16.3100  -20.5800
            3   C8x C    17.5224  -21.2800
            4   C8x C    18.7349  -20.5800
            5   C8y C    18.7349  -19.1800
            6   C8x C    17.5224  -18.4800
            7   C2b C    19.9724  -18.4800
            8   N2b N    21.1849  -19.1800
            9   N1b N    22.3973  -18.4800
            10  C2c C    23.6097  -19.1800
            11  N1a N    24.8222  -18.4800
            12  N1b N    15.0976  -21.2800
            13  C5a C    13.8851  -20.5800
            14  C1a C    12.6727  -21.2800
            15  S0  S    23.6097  -20.5799
            16  O5a O    13.8851  -19.1802
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
            15   10  15 2
            16   13  16 2
///
ENTRY       D08585                      Drug
NAME        Thioproperazine (INN)
FORMULA     C22H30N4O2S2
EXACT_MASS  446.181
MOL_WEIGHT  446.6292
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB08
            Chemical structure group: DG00879
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 316-81-4
            PubChem: 96025269
            ChEBI: 59120
            LigandBox: D08585
            NIKKAJI: J5.665K
ATOM        30
            1   S2x S    22.3300  -22.5400
            2   N1y N    22.3300  -19.7400
            3   C8y C    23.5900  -20.4400
            4   C8y C    23.5900  -21.8400
            5   C8x C    24.7800  -22.5400
            6   C8x C    25.9700  -21.8400
            7   C8y C    25.9700  -20.4400
            8   C8x C    24.7800  -19.7400
            9   C8y C    21.1400  -21.8400
            10  C8y C    21.1400  -20.4400
            11  C8x C    19.9500  -19.7400
            12  C8x C    18.6900  -20.4400
            13  C8x C    18.6900  -21.8400
            14  C8x C    19.9500  -22.5400
            15  C1b C    22.3300  -18.3400
            16  C1b C    23.5900  -17.6400
            17  C1b C    23.5900  -16.1700
            18  N1y N    24.7800  -15.4700
            19  C1x C    25.9700  -16.1700
            20  C1x C    27.2300  -15.4700
            21  N1y N    27.2300  -14.0700
            22  C1x C    25.9700  -13.3700
            23  C1x C    24.7800  -14.0700
            24  C1a C    28.4200  -13.3700
            25  S4a S    27.2300  -19.7400
            26  N1c N    28.4200  -20.4400
            27  O3c O    28.1400  -18.7600
            28  O3c O    26.1800  -18.7600
            29  C1a C    29.6100  -19.7400
            30  C1a C    28.4200  -21.8400
BOND        33
            1    17  18 1
            2     6   7 1
            3     7   8 2
            4     8   3 1
            5     2  10 1
            6    18  19 1
            7    19  20 1
            8    20  21 1
            9    21  22 1
            10   22  23 1
            11   23  18 1
            12   21  24 1
            13    9   1 1
            14    1   4 1
            15    9  10 2
            16   10  11 1
            17   11  12 2
            18   12  13 1
            19   13  14 2
            20   14   9 1
            21    3   2 1
            22    2  15 1
            23    3   4 2
            24   15  16 1
            25    4   5 1
            26   16  17 1
            27    5   6 2
            28    7  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
            32   26  29 1
            33   26  30 1
///
ENTRY       D08586                      Drug
NAME        Thiosalicylic acid;
            Pirosal (TN);
            Thiocyl (TN)
FORMULA     C7H6O2S
EXACT_MASS  154.0089
MOL_WEIGHT  154.1863
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01909  Anti-inflammatory drug, salicylic acid derivatives
REMARK      Chemical structure group: DG01920
EFFICACY    Analgesic, Antipyretic
INTERACTION  
DBLINKS     CAS: 147-93-3
            PubChem: 96025270
            ChEBI: 59124
            PDB-CCD: JKE
            LigandBox: D08586
            NIKKAJI: J5.842D
ATOM        10
            1   C8x C    14.5600  -15.2600
            2   C8x C    14.5600  -16.6600
            3   C8x C    15.7724  -17.3600
            4   C8x C    16.9849  -16.6600
            5   C8y C    16.9849  -15.2600
            6   C8y C    15.7724  -14.5600
            7   C6a C    15.7724  -13.1602
            8   O6a O    14.5432  -12.4503
            9   O6a O    16.9680  -12.4698
            10  S1a S    18.2160  -14.5490
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    5  10 1
///
ENTRY       D08587                      Drug
NAME        Thonzylamine (INN);
            Tonamil (TN)
FORMULA     C16H22N4O
EXACT_MASS  286.1794
MOL_WEIGHT  286.3721
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: D04AA01 R01AC06 R06AC06
            Chemical structure group: DG00381
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 91-85-0
            PubChem: 96025271
            LigandBox: D08587
            NIKKAJI: J4.646I
ATOM        21
            1   N5x N    19.7400  -22.4000
            2   C8x C    19.7400  -23.8000
            3   C8x C    20.9524  -24.5000
            4   C8x C    22.1649  -23.8000
            5   N5x N    22.1649  -22.4000
            6   C8y C    20.9524  -21.7000
            7   N1c N    20.9524  -20.3002
            8   C1b C    19.7232  -19.5903
            9   C1b C    22.1480  -19.6098
            10  C8y C    18.5192  -20.2854
            11  C8x C    17.3363  -19.6023
            12  C8x C    16.1238  -20.3022
            13  C8y C    16.1237  -21.7022
            14  C8x C    17.3067  -22.3853
            15  C8x C    18.5191  -21.6854
            16  O2a O    14.8945  -22.4119
            17  C1a C    13.6886  -21.7157
            18  C1b C    23.3352  -20.2952
            19  N1c N    24.5266  -19.6072
            20  C1a C    25.7159  -20.2939
            21  C1a C    24.5267  -18.2003
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19    9  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
///
ENTRY       D08588                      Drug
NAME        Tiagabine (INN);
            Gabitril (TN)
FORMULA     C20H25NO2S2
EXACT_MASS  375.1327
MOL_WEIGHT  375.548
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      Same as: C07503
            ATC code: N03AG06
            Chemical structure group: DG00850
            Product (DG00850): D02097<US>
EFFICACY    Anticonvulsant, Antiepileptic
TARGET      SLC6A1 (GAT1) [HSA:6529] [KO:K05034]
INTERACTION  
DBLINKS     CAS: 115103-54-3
            PubChem: 96025272
            ChEBI: 9586
            PDB-CCD: TGI
            LigandBox: D08588
            NIKKAJI: J390.632I
ATOM        25
            1   C2c C    21.6300  -18.5500
            2   C8y C    20.4400  -19.2500
            3   C8y C    21.6300  -17.1500
            4   C2b C    22.8200  -19.2500
            5   C8y C    20.3000  -20.6500
            6   S2x S    19.1800  -18.6900
            7   C8y C    22.7500  -16.3100
            8   S2x S    20.5100  -16.3100
            9   C1b C    24.0800  -18.5500
            10  C8x C    18.9000  -20.9300
            11  C1a C    21.3500  -21.5600
            12  C8x C    18.2000  -19.7400
            13  C8x C    22.3300  -14.9800
            14  C1a C    24.0800  -16.7300
            15  C8x C    20.9300  -14.9800
            16  C1b C    25.2700  -19.2500
            17  N1y N    26.4600  -18.5500
            18  C1x C    26.4600  -17.1500
            19  C1x C    27.7200  -19.2500
            20  C1y C    27.7200  -16.4500
            21  C1x C    28.9100  -18.5500
            22  C1x C    28.9100  -17.1500
            23  C6a C    28.9100  -15.7500
            24  O6a O    30.1000  -16.4500
            25  O6a O    28.9100  -14.3500
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   23  24 1
            24   23  25 2
            25   10  12 2
            26   13  15 2
            27   21  22 1
///
ENTRY       D08589                      Drug
NAME        Tianeptine sodium;
            Stablon (TN)
FORMULA     C21H24ClN2O4S. Na
EXACT_MASS  458.1043
MOL_WEIGHT  458.934
REMARK      ATC code: N06AX14
            Chemical structure group: DG00958
EFFICACY    Antidepressant
COMMENT     Tricyclic antidepressant
INTERACTION  
DBLINKS     CAS: 30123-17-2
            PubChem: 96025273
            LigandBox: D08589
            NIKKAJI: J260.562G
ATOM        30
            1   S2x S    21.2100  -20.5800
            2   C8y C    20.3700  -19.4600
            3   C8y C    20.7200  -18.1300
            4   C1y C    21.9800  -17.5700
            5   N1y N    22.6100  -20.5800
            6   C8y C    23.2400  -18.1300
            7   C8y C    23.5200  -19.5300
            8   C8x C    19.6700  -17.1500
            9   C8x C    18.3400  -17.5700
            10  C8y C    17.9900  -18.9000
            11  C8x C    19.0400  -19.8800
            12  C8x C    24.8500  -19.9500
            13  C8x C    25.9000  -19.0400
            14  C8x C    25.5500  -17.6400
            15  C8x C    24.2200  -17.2200
            16  X   Cl   16.6600  -19.3200
            17  C1a C    23.3100  -21.8400
            18  O3c O    19.8800  -20.9300
            19  O3c O    21.5600  -21.9100
            20  N1b N    21.9800  -16.1700
            21  C1b C    23.1700  -15.4700
            22  C1b C    24.3600  -16.1700
            23  C1b C    25.6200  -15.4700
            24  C1b C    26.8100  -16.1700
            25  C1b C    28.0700  -15.4000
            26  C1b C    29.2600  -16.1000
            27  C6a C    30.4500  -15.4000
            28  O6a O    31.6400  -16.1000 #-
            29  O6a O    30.4500  -14.0000
            30  Z   Na   34.4400  -16.1000 #+
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    5  17 1
            20    1  18 2
            21    1  19 2
            22    4  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D08590                      Drug
NAME        Tiapride (INN);
            Tiapridal (TN)
FORMULA     C15H24N2O4S
EXACT_MASS  328.1457
MOL_WEIGHT  328.4271
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01941  Benzamide antipsychotic
REMARK      ATC code: N05AL03
            Chemical structure group: DG00901
            Product (DG00901): D01522<JP>
EFFICACY    Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Benzamide derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 51012-32-9
            PubChem: 96025274
            LigandBox: D08590
            NIKKAJI: J11.205D
ATOM        22
            1   C8x C     8.4700  -27.0900
            2   C8y C     8.4700  -28.4900
            3   C8x C     9.6824  -29.1900
            4   C8y C    10.8949  -28.4900
            5   C8y C    10.8949  -27.0900
            6   C8x C     9.6824  -26.3900
            7   C5a C    12.1260  -29.2010
            8   N1b N    13.3312  -28.5053
            9   O5a O    12.1257  -30.5899
            10  C1b C    14.5135  -29.1881
            11  C1b C    15.7075  -28.4988
            12  N1c N    16.8954  -29.1848
            13  C1b C    18.0865  -28.4971
            14  C1b C    16.8955  -30.5898
            15  C1a C    18.0888  -31.2789
            16  C1a C    19.2759  -29.1839
            17  O2a O    12.1260  -26.3790
            18  C1a C    12.1260  -24.9790
            19  S4a S     7.2576  -29.1900
            20  C1a C     6.0451  -29.8900
            21  O3c O     7.9576  -30.4024
            22  O3c O     6.5576  -27.9776
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   13  16 1
            17    5  17 1
            18   17  18 1
            19    2  19 1
            20   19  20 1
            21   19  21 2
            22   19  22 2
///
ENTRY       D08591                      Drug
NAME        Tiaprost (INN);
            Iliren [veterinary] (TN)
FORMULA     C20H28O6S
EXACT_MASS  396.1607
MOL_WEIGHT  396.4977
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
EFFICACY    Luteolytic (veterinary), Prostaglandin F receptor agonist
COMMENT     synthetic analog of prostaglandin F2alpha [CPD:C00639]
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 71116-82-0
            PubChem: 96025275
            ChEBI: 180617
            LigandBox: D08591
            NIKKAJI: J21.704B
ATOM        27
            1   C1x C    12.7331  -15.3206
            2   C1y C    13.5055  -16.4440
            3   C1y C    14.8396  -15.9525
            4   C1y C    14.8396  -14.5482
            5   C1y C    13.5055  -14.1269
            6   C1b C    16.0332  -13.8461
            7   C2b C    17.2268  -14.5482
            8   C2b C    18.6311  -14.5482
            9   C1b C    19.8247  -13.8461
            10  C1b C    21.0184  -14.5482
            11  C1b C    22.2120  -13.8461
            12  C6a C    23.4057  -14.5482
            13  O6a O    24.5993  -13.8461
            14  O6a O    23.4057  -15.9525
            15  O1a O    13.0140  -12.7929
            16  O1a O    13.0842  -17.7781
            17  C2b C    16.0332  -16.6546
            18  C2b C    17.2268  -15.9525
            19  C1c C    18.4205  -16.6546
            20  C1b C    19.6141  -15.9525
            21  O2a O    20.8077  -16.6546
            22  O1a O    18.4205  -18.0589
            23  C8y C    22.0362  -17.3351
            24  C8x C    21.6064  -18.7044
            25  S2x S    22.7582  -19.5367
            26  C8x C    23.9058  -18.6985
            27  C8x C    23.4631  -17.3480
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     4   6 1 #Down
            8     7   8 2
            9     9  10 1
            10    9   8 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15    5  15 1 #Down
            16    2  16 1 #Down
            17    3  17 1 #Up
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   19  22 1
            23   21  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 1
            27   26  27 2
            28   23  27 1
///
ENTRY       D08592                      Drug
NAME        Tiaramide (INN)
FORMULA     C15H18ClN3O3S
EXACT_MASS  355.0757
MOL_WEIGHT  355.8397
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
REMARK      Chemical structure group: DG01298
            Product (DG01298): D01341<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     CAS: 32527-55-2
            PubChem: 96025276
            LigandBox: D08592
            NIKKAJI: J20.156A
ATOM        23
            1   N4y N    20.6500  -16.8700
            2   C8y C    19.5300  -16.1000
            3   S2x S    18.3400  -16.8700
            4   C8y C    20.1600  -18.2000
            5   C8y C    18.7600  -18.2000
            6   C8x C    18.0600  -19.3900
            7   C8x C    18.7600  -20.6500
            8   C8y C    20.1600  -20.6500
            9   C8x C    20.8600  -19.4600
            10  C1x C    24.2900  -14.7700
            11  N1y N    24.2900  -16.1700
            12  C1x C    25.4800  -16.8700
            13  C1x C    26.6700  -16.1700
            14  N1y N    26.6700  -14.7700
            15  C1x C    25.4800  -14.0700
            16  C1b C    27.9300  -14.0700
            17  C1b C    29.1200  -14.7700
            18  O1a O    30.3100  -14.0700
            19  C5a C    23.0300  -16.8700
            20  C1b C    21.8400  -16.1700
            21  O5a O    23.0300  -18.2700
            22  O5x O    19.5300  -14.7000
            23  X   Cl   20.8600  -21.8400
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   5 1
            4    10  11 1
            5    11  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    15  10 1
            10    4   5 2
            11   14  16 1
            12    5   6 1
            13   16  17 1
            14    6   7 2
            15   17  18 1
            16    7   8 1
            17   11  19 1
            18    8   9 2
            19   19  20 1
            20    9   4 1
            21   19  21 2
            22   20   1 1
            23    2  22 2
            24    8  23 1
            25    4   1 1
///
ENTRY       D08593                      Drug
NAME        Ticarcillin (INN);
            Ticillin [veterinary] (TN)
FORMULA     C15H16N2O6S2
EXACT_MASS  384.045
MOL_WEIGHT  384.4273
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01480  Penicillin
             DG01780  Extended spectrum penicillin
REMARK      Same as: C07139
            ATC code: J01CA13
            Chemical structure group: DG00527
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 34787-01-4
            PubChem: 96025277
            ChEBI: 9587
            LigandBox: D08593
            NIKKAJI: J17.850K
ATOM        25
            1   C1y C    27.0260  -18.4337
            2   C5x C    27.0260  -19.8301
            3   N1y N    28.4224  -19.8301
            4   C1y C    28.4224  -18.4337
            5   C1y C    29.7490  -20.2490
            6   C1z C    30.5868  -19.1319
            7   S2x S    29.7490  -18.0148
            8   C1a C    31.5643  -20.1093
            9   C1a C    31.5643  -18.1544
            10  C6a C    30.2377  -21.5756
            11  O6a O    31.6341  -21.5756
            12  O6a O    29.3999  -22.6927
            13  N1b N    25.8391  -17.7355
            14  C5a C    24.7220  -18.4337
            15  O5x O    25.8391  -20.5283
            16  O5a O    24.7220  -19.8301
            17  C1c C    23.4652  -17.7355
            18  C6a C    22.2084  -18.4337
            19  C8y C    23.4652  -16.3391
            20  O6a O    21.0215  -17.7355
            21  O6a O    22.2084  -19.8301
            22  C8x C    24.6521  -15.4314
            23  C8x C    24.1634  -14.1048
            24  S2x S    22.7670  -14.1048
            25  C8x C    22.3481  -15.5012
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
///
ENTRY       D08594                      Drug
NAME        Ticlopidine (INN);
            Ticlopidin-Puren (TN)
FORMULA     C14H14ClNS
EXACT_MASS  263.0535
MOL_WEIGHT  263.7857
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02892  CYP2B6 inhibitor
             DG01933  CYP2C19 inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07140
            ATC code: B01AC05
            Chemical structure group: DG00156
            Product (DG00156): D01028<JP>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
COMMENT     Thienopyridine derivative
TARGET      P2RY12 [HSA:64805] [KO:K04298]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565]
DBLINKS     CAS: 55142-85-3
            PubChem: 96025278
            ChEBI: 9588
            PDB-CCD: TIC
            LigandBox: D08594
            NIKKAJI: J11.390E
ATOM        17
            1   C8x C    19.4600  -17.2200
            2   C8x C    19.4600  -18.6200
            3   C8x C    20.6500  -19.3200
            4   C8y C    21.9100  -18.6200
            5   C8y C    21.9100  -17.2200
            6   C8x C    20.6500  -16.5200
            7   C1b C    23.1000  -19.3200
            8   N1y N    24.2900  -18.6200
            9   C1x C    24.2900  -17.2200
            10  X   Cl   23.1000  -16.5200
            11  C1x C    25.5500  -19.3200
            12  C8y C    26.7400  -18.6200
            13  C8y C    26.7400  -17.2200
            14  C1x C    25.5500  -16.5200
            15  C8x C    28.0700  -19.0400
            16  C8x C    28.9100  -17.9200
            17  S2x S    28.0700  -16.8000
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
///
ENTRY       D08595                      Drug
NAME        Tiemonium methylsulfate;
            Visceralgine (TN)
FORMULA     C18H24NO2S. CH3SO4
EXACT_MASS  429.128
MOL_WEIGHT  429.5508
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Chemical structure group: DG01254
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 6504-57-0
            PubChem: 96025279
            LigandBox: D08595
            NIKKAJI: J369.041E
ATOM        28
            1   S4a S    29.5119  -18.6979
            2   O1d O    29.5119  -17.3025
            3   O1d O    29.5119  -20.0932
            4   O1d O    28.1166  -18.6979 #-
            5   O2a O    30.9073  -18.6979
            6   C1a C    31.6050  -19.9062
            7   S2x S    24.8500  -18.5500
            8   C8x C    26.0400  -19.3200
            9   C8x C    25.5500  -20.6500
            10  C8x C    24.2200  -20.6500
            11  C8y C    23.8000  -19.3200
            12  C1b C    21.4200  -19.3200
            13  C1b C    20.2300  -18.6200
            14  N2y N    19.0400  -19.3200 #+
            15  C1x C    19.0400  -20.7200
            16  C1x C    17.9200  -21.3500
            17  O2x O    16.6600  -20.7200
            18  C1x C    16.6600  -19.3200
            19  C1x C    17.9200  -18.6200
            20  C1d C    22.6100  -18.6200
            21  C8y C    22.6100  -17.2900
            22  C8x C    21.4200  -16.5900
            23  C8x C    21.4200  -15.2600
            24  C8x C    22.6100  -14.5600
            25  C8x C    23.8000  -15.2600
            26  C8x C    23.8000  -16.5900
            27  C1a C    19.0400  -17.9900
            28  O1a O    24.3600  -17.7100
BOND        29
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     5   6 1
            6    15  16 1
            7    16  17 1
            8    17  18 1
            9    18  19 1
            10   19  14 1
            11   12  20 1
            12   20  11 1
            13   12  13 1
            14   20  21 1
            15   13  14 1
            16    7   8 1
            17    9  10 1
            18   10  11 2
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   26  21 1
            25   11   7 1
            26    8   9 2
            27   14  27 1
            28   14  15 1
            29   20  28 1
///
ENTRY       D08596                      Drug
NAME        Tiletamine (INN)
FORMULA     C12H17NOS
EXACT_MASS  223.1031
MOL_WEIGHT  223.3345
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Chemical structure group: DG01380
EFFICACY    Anticonvulsant, Anesthetic
COMMENT     Phencyclidine derivative
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 14176-49-9
            PubChem: 96025280
            LigandBox: D08596
            NIKKAJI: J8.486G
ATOM        15
            1   C1x C    21.2800  -17.7800
            2   C1x C    21.2800  -19.1800
            3   C1x C    22.4700  -19.8800
            4   C1x C    23.7300  -19.1800
            5   C1z C    23.7300  -17.7800
            6   C5x C    22.4700  -17.0800
            7   C8y C    24.9200  -17.0800
            8   C8x C    26.2500  -17.5000
            9   C8x C    27.0900  -16.3800
            10  C8x C    26.2500  -15.2600
            11  S2x S    24.9200  -15.6800
            12  N1b N    24.9200  -18.4800
            13  C1b C    24.9200  -19.8800
            14  C1a C    26.1100  -20.6500
            15  O5x O    22.4700  -15.6800
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16    6  15 2
///
ENTRY       D08597                      Drug
NAME        Tilidine (INN)
FORMULA     C17H23NO2
EXACT_MASS  273.1729
MOL_WEIGHT  273.37
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
REMARK      ATC code: N02AX01
            Chemical structure group: DG00823
EFFICACY    Analgesic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
INTERACTION  
DBLINKS     CAS: 20380-58-9
            PubChem: 96025281
            ChEBI: 77823
            LigandBox: D08597
            NIKKAJI: J244.473I
ATOM        20
            1   C2x C    20.8600  -17.6400
            2   C2x C    20.8600  -18.9700
            3   C1x C    22.0500  -19.6700
            4   C1x C    23.1700  -18.9700
            5   C1z C    23.1700  -17.6400
            6   C1y C    22.0500  -16.9400
            7   C8y C    25.2000  -16.1700
            8   C8x C    26.3200  -16.8700
            9   C8x C    27.5100  -16.1700
            10  C8x C    27.5100  -14.8400
            11  C8x C    26.3200  -14.2100
            12  C8x C    25.2000  -14.8400
            13  N1c N    22.0500  -15.6100
            14  C1a C    20.8600  -14.9100
            15  C1a C    23.1700  -14.9100
            16  C7a C    24.3600  -18.2700
            17  O7a O    24.3600  -19.6700
            18  O6a O    25.5500  -17.6400
            19  C1b C    25.5500  -20.3000
            20  C1a C    25.5500  -21.7000
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1 #Up
            15   13  14 1
            16   13  15 1
            17    5  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
///
ENTRY       D08598                      Drug
NAME        Tilisolol (INN)
FORMULA     C17H24N2O3
EXACT_MASS  304.1787
MOL_WEIGHT  304.3841
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
REMARK      Chemical structure group: DG01322
EFFICACY    Anti-anginal, Antihypertensive, beta-Adrenergic receptor antagonist
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 85136-71-6
            PubChem: 96025282
            LigandBox: D08598
            NIKKAJI: J372.135C
ATOM        22
            1   C8x C    17.9900  -19.6700
            2   C8x C    17.9900  -18.2700
            3   C8x C    19.1800  -17.5700
            4   C8x C    19.1800  -20.3700
            5   C8y C    20.3700  -19.6700
            6   C8y C    20.3700  -18.2700
            7   C8y C    21.6300  -17.5700
            8   C8x C    22.8200  -18.2700
            9   N4y N    22.8200  -19.6700
            10  C8y C    21.6300  -20.3700
            11  O5x O    21.6300  -21.7700
            12  O2a O    21.6300  -16.1700
            13  C1b C    22.8200  -15.4700
            14  C1c C    24.0100  -16.1700
            15  C1b C    25.2700  -15.4700
            16  N1b N    26.4600  -16.1700
            17  C1d C    27.6500  -15.5400
            18  O1a O    24.0100  -17.5700
            19  C1a C    27.6500  -14.1400
            20  C1a C    28.9100  -16.2400
            21  C1a C    28.9100  -14.8400
            22  C1a C    24.0800  -20.3700
BOND        23
            1     4   1 1
            2    10  11 2
            3     7  12 1
            4    12  13 1
            5     1   2 2
            6    13  14 1
            7     2   3 1
            8    14  15 1
            9     3   6 2
            10   15  16 1
            11    5   4 2
            12   16  17 1
            13    5   6 1
            14   14  18 1
            15    6   7 1
            16   17  19 1
            17    7   8 2
            18   17  20 1
            19    8   9 1
            20   17  21 1
            21    9  10 1
            22    9  22 1
            23   10   5 1
///
ENTRY       D08599                      Drug
NAME        Tiludronic acid (INN)
FORMULA     C7H9ClO6P2S
EXACT_MASS  317.9284
MOL_WEIGHT  318.6083
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Same as: C08141
            ATC code: M05BA05
            Chemical structure group: DG00784
EFFICACY    Antiresorptive
COMMENT     Bisphosphonate
INTERACTION  
DBLINKS     CAS: 89987-06-4
            PubChem: 96025283
            ChEBI: 9598
            LigandBox: D08599
ATOM        17
            1   C1c C    24.4300  -24.0800
            2   P1b P    25.6424  -24.7800
            3   P1b P    23.2176  -24.7800
            4   S2a S    24.4300  -22.6800
            5   C8y C    25.6424  -21.9800
            6   C8x C    26.8379  -22.6704
            7   C8x C    28.0504  -21.9705
            8   C8y C    28.0506  -20.5705
            9   C8x C    26.8551  -19.8801
            10  C8x C    25.6426  -20.5800
            11  X   Cl   29.2734  -19.8646
            12  O1c O    22.0221  -24.0896
            13  O1c O    23.2175  -26.1798
            14  O1c O    21.6020  -25.7503
            15  O1c O    26.8379  -24.0896
            16  O1c O    25.6425  -26.1798
            17  O1c O    26.8380  -25.4703
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    8  11 1
            12    3  12 2
            13    3  13 1
            14    3  14 1
            15    2  15 2
            16    2  16 1
            17    2  17 1
///
ENTRY       D08600                      Drug
NAME        Timolol (INN);
            Timolol (TN);
            Betimol (TN)
FORMULA     C13H24N4O3S
EXACT_MASS  316.1569
MOL_WEIGHT  316.4197
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Same as: C07141
            ATC code: C07AA06 S01ED01
            Chemical structure group: DG00306
            Product (DG00306): D00378<US> D00603<JP/US>
EFFICACY    Antiglaucoma, beta-Adrenergic rceptor antagonist
COMMENT     Propranolol derivative
TARGET      ADRB1 [HSA:153] [KO:K04141]
            ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 26839-75-8
            PubChem: 96025284
            ChEBI: 9599
            PDB-CCD: TIM
            LigandBox: D08600
            NIKKAJI: J10.426D
ATOM        21
            1   C1b C    15.6800  -18.8300
            2   C1c C    16.8700  -19.5300
            3   O2a O    14.4900  -19.5300
            4   C1b C    18.0600  -18.8300
            5   N1b N    19.2500  -19.5300
            6   C1d C    20.4400  -18.8300
            7   C1a C    21.6300  -19.5300
            8   C1a C    20.4400  -17.4300
            9   C1a C    21.6300  -18.1300
            10  O1a O    16.8700  -20.9300
            11  C8y C    14.4900  -20.9300
            12  C8y C    13.3700  -21.7700
            13  N5x N    13.7900  -23.0300
            14  S2x S    15.1900  -23.0300
            15  N5x N    15.6100  -21.7700
            16  O2x O     9.7300  -19.6700
            17  C1x C     9.7300  -21.0700
            18  C1x C    10.9200  -21.7700
            19  N1y N    12.1800  -21.0700
            20  C1x C    12.1800  -19.6700
            21  C1x C    10.9200  -18.9700
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 1
            9     2  10 1 #Down
            10    3  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   11  15 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  12 1
///
ENTRY       D08601                      Drug
NAME        Timonacic (INN);
            Hepacom (TN)
FORMULA     C4H7NO2S
EXACT_MASS  133.0197
MOL_WEIGHT  133.1689
EFFICACY    Hepatoprotectant
DBLINKS     CAS: 444-27-9
            PubChem: 96025285
            ChEBI: 64564
            LigandBox: D08601
            NIKKAJI: J5.746K
ATOM        8
            1   N1x N    17.2857  -19.3281
            2   C1x C    17.7262  -20.6570
            3   S2x S    19.1262  -20.6487
            4   C1x C    19.5510  -19.3146
            5   C1y C    18.4135  -18.4985
            6   C6a C    18.4051  -17.0800
            7   O6a O    17.1923  -16.3893
            8   O6a O    19.6170  -16.3707
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     6   8 2
///
ENTRY       D08602                      Drug
NAME        Tinoridine (INN)
FORMULA     C17H20N2O2S
EXACT_MASS  316.1245
MOL_WEIGHT  316.4179
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 24237-54-5
            PubChem: 96025286
            LigandBox: D08602
            NIKKAJI: J16.395C
ATOM        22
            1   C8x C    18.0600  -16.3100
            2   C8x C    18.0600  -17.7100
            3   C8x C    19.2500  -18.4100
            4   C8x C    20.5100  -17.7100
            5   C8y C    20.5100  -16.3100
            6   C8x C    19.2500  -15.6100
            7   C1b C    21.7000  -15.6100
            8   N1y N    22.8900  -16.3100
            9   C1x C    22.8900  -17.7100
            10  C1x C    24.1500  -18.4100
            11  C1x C    24.0800  -15.6100
            12  C8y C    25.3400  -16.3100
            13  C8y C    25.3400  -17.7100
            14  C8y C    26.6700  -18.1300
            15  C8y C    27.5100  -17.0100
            16  S2x S    26.6700  -15.8900
            17  N1a N    28.9100  -17.0100
            18  C7a C    26.6700  -19.5300
            19  O6a O    25.4100  -20.2300
            20  O7a O    27.8600  -20.2300
            21  C1b C    29.0500  -19.5300
            22  C1a C    30.2400  -20.2300
BOND        24
            1    10  13 1
            2    12  11 1
            3    11   8 1
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     5   7 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  12 1
            13   15  17 1
            14    7   8 1
            15    1   2 2
            16    2   3 1
            17    3   4 2
            18    8   9 1
            19    9  10 1
            20   14  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
///
ENTRY       D08603                      Drug
NAME        Tioguanine (INN);
            Lanvis (TN)
FORMULA     C5H5N5S
EXACT_MASS  167.0266
MOL_WEIGHT  167.1917
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
REMARK      Same as: C07648
            ATC code: L01BB03
            Chemical structure group: DG00684
            Product (DG00684): D06109<US>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Guanine [CPD:C00242] analog
TARGET      HPRT1 [HSA:3251] [KO:K00760]
INTERACTION  
DBLINKS     CAS: 154-42-7
            PubChem: 96025287
            ChEBI: 9555
            PDB-CCD: DX4
            LigandBox: D08603
            NIKKAJI: J21.274A
ATOM        11
            1   C8y C    23.3800  -17.1500
            2   C8y C    23.3800  -18.6200
            3   C8y C    24.5700  -16.4500
            4   N5x N    22.1200  -16.7300
            5   N5x N    24.5700  -19.2500
            6   N4x N    22.1200  -19.0400
            7   N4x N    25.8300  -17.2200
            8   C8x C    21.2800  -17.9200
            9   C8y C    25.8300  -18.5500
            10  S0  S    24.5818  -15.0500
            11  N1a N    27.0366  -19.2600
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6   8 1
            10    7   9 1
            11    3  10 2
            12    9  11 1
///
ENTRY       D08604                      Drug
NAME        Tipepidine (INN)
FORMULA     C15H17NS2
EXACT_MASS  275.0802
MOL_WEIGHT  275.4322
REMARK      ATC code: R05DB24
            Chemical structure group: DG01092
            Product (DG01092): D01495<JP>
EFFICACY    Antitussive, Expectorant
DBLINKS     CAS: 5169-78-8
            PubChem: 96025288
            LigandBox: D08604
            NIKKAJI: J9.635K
ATOM        18
            1   C1x C    15.1243  -14.3688
            2   C1x C    15.1243  -15.7643
            3   C1x C    16.3803  -16.4621
            4   C2y C    17.5665  -15.7643
            5   C1x C    17.5665  -14.3688
            6   N1y N    16.3803  -13.6710
            7   C2c C    18.7527  -16.4621
            8   C8y C    18.7527  -17.8576
            9   C8y C    19.9389  -15.7643
            10  C8x C    21.2647  -16.3923
            11  C8x C    22.1718  -15.3456
            12  C8x C    21.4740  -14.0897
            13  S2x S    20.1482  -14.4385
            14  C8x C    17.6363  -18.6950
            15  C8x C    18.0549  -20.0207
            16  C8x C    19.4505  -20.0205
            17  S2x S    19.8691  -18.6950
            18  C1a C    16.3805  -12.2754
BOND        20
            1     3   4 1
            2     4   7 2
            3     4   5 1
            4     7   8 1
            5     5   6 1
            6     7   9 1
            7     6   1 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13   9 1
            13    1   2 1
            14    2   3 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17   8 1
            20    6  18 1
///
ENTRY       D08605                      Drug
NAME        Tipranavir (INN);
            Aptivus (TN)
FORMULA     C31H33F3N2O5S
EXACT_MASS  602.2062
MOL_WEIGHT  602.6643
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG01647  HIV protease inhibitor
REMARK      ATC code: J05AE09
            Chemical structure group: DG00658
            Product (DG00658): D08605<US>
EFFICACY    Antiviral, HIV protease inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Nonpeptidic
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     CAS: 174484-41-4
            PubChem: 96025289
            ChEBI: 63628
            PDB-CCD: TPV
            LigandBox: D08605
ATOM        42
            1   C8x C    18.7600  -21.1400
            2   C8y C    18.7600  -19.7400
            3   N5x N    17.5700  -19.0400
            4   C8x C    16.3100  -19.7400
            5   C8y C    16.3100  -21.1400
            6   C8x C    17.5700  -21.8400
            7   C1d C    15.1200  -21.8400
            8   X   F    13.8600  -22.5400
            9   X   F    14.4200  -20.6500
            10  X   F    15.8200  -23.0300
            11  S4a S    19.9500  -19.0400
            12  N1b N    21.1400  -19.7400
            13  O3c O    20.9300  -18.0600
            14  O3c O    18.9700  -18.0600
            15  C8y C    22.3300  -19.0400
            16  C8x C    23.5200  -19.7400
            17  C8y C    24.7800  -19.0400
            18  C8x C    24.7800  -17.6400
            19  C8x C    23.5900  -16.9400
            20  C8x C    22.3300  -17.6400
            21  C1c C    25.9700  -19.7400
            22  C2y C    27.2300  -19.0400
            23  C7x C    28.3500  -19.7400
            24  O7x O    29.6100  -19.0400
            25  C1z C    29.6100  -17.6400
            26  C1x C    28.3500  -16.9400
            27  C2y C    27.2300  -17.6400
            28  C8y C    32.4100  -15.2600
            29  C8x C    33.8100  -15.2600
            30  C8x C    34.5100  -14.0700
            31  C8x C    33.8100  -12.8100
            32  C8x C    32.4100  -12.8100
            33  C8x C    31.7100  -14.0700
            34  C1b C    31.7100  -16.4500
            35  C1b C    30.3100  -16.4500
            36  C1b C    31.0100  -17.6400
            37  C1b C    31.7100  -18.8300
            38  C1a C    33.1100  -18.8300
            39  O6a O    28.3500  -21.1400
            40  O1a O    26.0400  -16.9400
            41  C1b C    25.9700  -21.1400
            42  C1a C    24.7100  -21.8400
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 2
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   28  34 1
            37   34  35 1
            38   25  35 1 #Up
            39   25  36 1 #Down
            40   36  37 1
            41   37  38 1
            42   23  39 2
            43   27  40 1
            44   21  41 1 #Down
            45   41  42 1
///
ENTRY       D08606                      Drug
NAME        Tirilazad (INN)
FORMULA     C38H52N6O2
EXACT_MASS  624.4152
MOL_WEIGHT  624.8585
REMARK      ATC code: N07XX01
            Chemical structure group: DG01007
EFFICACY    Cerebroprotective, Lipid peroxidation inhibitor
DBLINKS     CAS: 110101-66-1
            PubChem: 96025290
            LigandBox: D08606
ATOM        46
            1   C1x C    21.1569  -21.9250
            2   C1y C    21.1569  -20.5241
            3   C1y C    19.9662  -19.8237
            4   C8y C    19.9662  -10.2276
            5   N5x N    19.9662  -11.5584
            6   C8y C    21.1569  -12.2589
            7   C8x C    22.3477  -11.5584
            8   C8y C    22.3477  -10.2276
            9   N5x N    21.1569   -9.5271
            10  N1y N    18.7754   -9.5271
            11  N1y N    23.5384   -9.5271
            12  C1x C    18.7754   -8.0562
            13  C1x C    17.3045   -7.8461
            14  C1x C    16.6040   -9.0368
            15  C1x C    17.5146  -10.0875
            16  N1y N    21.1569  -13.6598
            17  C1x C    19.9662  -14.3602
            18  C1x C    19.9662  -15.6911
            19  N1y N    21.1569  -16.3915
            20  C1x C    22.3477  -15.6911
            21  C1x C    22.3477  -14.2902
            22  C1b C    21.1569  -17.7924
            23  C5a C    19.9662  -18.4928
            24  O5a O    18.7754  -17.7924
            25  C1a C    22.3477  -19.8237
            26  C1y C    18.7754  -21.9250
            27  C1z C    18.7754  -20.5241
            28  C1x C    17.5847  -19.8237
            29  C2x C    16.3939  -20.5241
            30  C1y C    17.5847  -22.5554
            31  C2y C    16.3939  -21.9250
            32  C1x C    16.3939  -24.6567
            33  C1x C    17.5847  -23.9563
            34  C2y C    15.2031  -23.9563
            35  C1z C    15.2031  -22.6255
            36  C2x C    14.0124  -21.9250
            37  C2x C    12.8216  -22.5554
            38  C5x C    12.8216  -23.9563
            39  C2x C    14.0124  -24.6567
            40  O5x O    11.6309  -24.6567
            41  C1a C    15.2031  -21.2246
            42  C1a C    18.7754  -19.1232
            43  C1x C    24.8693   -9.9474
            44  C1x C    25.7098   -8.8967
            45  C1x C    24.9393   -7.7060
            46  C1x C    23.5385   -8.1263
BOND        53
            1     2   3 1
            2     3  27 1
            3    26   1 1
            4     2  25 1 #Down
            5    10  12 1
            6    12  13 1
            7    13  14 1
            8    14  15 1
            9    26  27 1
            10   27  28 1
            11   28  29 1
            12   29  31 2
            13   30  26 1
            14   15  10 1
            15    4   5 2
            16    5   6 1
            17    6   7 2
            18    7   8 1
            19   30  31 1
            20   31  35 1
            21   34  32 1
            22   32  33 1
            23   33  30 1
            24    8   9 2
            25    9   4 1
            26   16  17 1
            27   17  18 1
            28   18  19 1
            29   19  20 1
            30   34  35 1
            31   35  36 1
            32   36  37 2
            33   37  38 1
            34   38  39 1
            35   39  34 2
            36   20  21 1
            37   38  40 2
            38   21  16 1
            39   35  41 1 #Up
            40    6  16 1
            41   27  42 1 #Up
            42   19  22 1
            43    4  10 1
            44   22  23 1
            45    3  23 1 #Up
            46   23  24 2
            47    8  11 1
            48    1   2 1
            49   11  43 1
            50   43  44 1
            51   44  45 1
            52   45  46 1
            53   11  46 1
///
ENTRY       D08607                      Drug
NAME        Tirofiban (INN);
            Agrastat (TN)
FORMULA     C22H36N2O5S
EXACT_MASS  440.2345
MOL_WEIGHT  440.5966
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01811  Fibrinogen receptor antagonist
REMARK      Same as: C07965
            ATC code: B01AC17
            Chemical structure group: DG00159
            Product (DG00159): D01029<US>
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
INTERACTION  
DBLINKS     CAS: 144494-65-5
            PubChem: 96025291
            ChEBI: 9605
            PDB-CCD: AGG
            LigandBox: D08607
ATOM        30
            1   C8y C    16.8671  -15.7324
            2   C1b C    15.6736  -15.0303
            3   C8x C    16.8673  -17.1366
            4   C8x C    18.0607  -15.0303
            5   C1c C    14.4098  -15.7324
            6   C8x C    18.0607  -17.8387
            7   C8x C    19.2543  -15.7324
            8   N1b N    14.4098  -17.1366
            9   C6a C    13.2162  -15.0303
            10  C8y C    19.2543  -17.1366
            11  S4a S    13.2864  -17.9089
            12  O6a O    12.0227  -15.7324
            13  O6a O    13.2162  -13.6262
            14  O2a O    20.5180  -17.8387
            15  C1b C    12.0227  -17.1366
            16  O3c O    14.4800  -18.7515
            17  O3c O    12.1631  -18.7515
            18  C1b C    21.7116  -17.1366
            19  C1b C    10.8291  -17.8387
            20  C1b C    22.9052  -17.8387
            21  C1b C     9.5653  -17.1366
            22  C1b C    24.0987  -17.1366
            23  C1a C     8.3717  -17.8387
            24  C1b C    25.3625  -17.8387
            25  C1y C    26.5561  -17.1366
            26  C1x C    27.7496  -17.8387
            27  C1x C    26.5561  -15.7324
            28  C1x C    28.9432  -17.1366
            29  C1x C    27.7496  -15.0303
            30  N1x N    28.9432  -15.7324
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1 #Down
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31   29  30 1
///
ENTRY       D08608                      Drug
NAME        Tiropramide hydrochloride (JAN);
            Maiorad (TN)
FORMULA     C28H41N3O3. xHCl
REMARK      ATC code: A03AC05
            Chemical structure group: DG00042
EFFICACY    Antispasmodic
DBLINKS     CAS: 57227-16-4
            PubChem: 96025292
            LigandBox: D08608
            NIKKAJI: J365.127D
ATOM        35
            1   C8y C    19.2500  -15.2600
            2   C8x C    19.2500  -16.7300
            3   C8x C    20.4400  -17.4300
            4   C8y C    21.7000  -16.7300
            5   C8x C    21.7000  -15.2600
            6   C8x C    20.4400  -14.5600
            7   O2a O    17.9900  -14.5600
            8   C1b C    16.7300  -15.2600
            9   C1b C    15.5400  -14.5600
            10  N1c N    14.3500  -15.2600
            11  C1b C    13.1600  -14.5600
            12  C1a C    11.9700  -15.2600
            13  C1b C    14.3500  -16.7300
            14  C1a C    13.1600  -17.4300
            15  C1b C    22.8900  -17.4300
            16  C1c C    24.0800  -16.7300
            17  C5a C    25.3400  -17.4300
            18  N1b N    24.0800  -15.2600
            19  O5a O    26.5300  -16.7300
            20  N1c N    25.3400  -18.9000
            21  C1b C    24.0800  -19.5300
            22  C1b C    26.5300  -19.6000
            23  C1b C    27.7200  -18.9000
            24  C1a C    28.9800  -19.6000
            25  C5a C    25.3400  -14.5600
            26  O5a O    26.5300  -15.2600
            27  C8y C    25.3400  -13.1600
            28  C8x C    26.5300  -12.5300
            29  C8x C    26.5300  -11.1300
            30  C8x C    25.3400  -10.4300
            31  C8x C    24.1500  -11.0600
            32  C8x C    24.1500  -12.4600
            33  C1b C    22.8900  -18.8300
            34  C1a C    21.7000  -19.5300
            35  X   Cl   31.0800  -15.3300
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 1
            15    4  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   17  19 2
            20   17  20 1
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   18  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   21  33 1
            35   33  34 1
BRACKET     1    29.5400  -15.9600   29.5400  -14.2100
            1    31.7100  -14.2100   31.7100  -15.9600
            1  x
  ORIGINAL  1   35
  REPEAT    1 
///
ENTRY       D08609                      Drug
NAME        Tisokinase (JAN)
FORMULA     C2569H3896N746O783S39
EXACT_MASS  58971.7084
MOL_WEIGHT  59009.4859
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Anticoagulant, Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     Tissue plasminogen activator (t-PA) [HSA:5327] [PATH:hsa04610(5327)]
INTERACTION  
DBLINKS     CAS: 105913-11-9
            PubChem: 96025293
///
ENTRY       D08610                      Drug
NAME        Tixocortol (INN)
FORMULA     C21H30O4S
EXACT_MASS  378.1865
MOL_WEIGHT  378.5255
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: A07EA05 R01AD07
            Chemical structure group: DG00096
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 61951-99-3
            PubChem: 96025294
            ChEBI: 63560
            LigandBox: D08610
            NIKKAJI: J18.528K
ATOM        26
            1   C1x C    14.4678  -17.5792
            2   C5x C    14.4678  -18.9494
            3   C2x C    15.6544  -19.6345
            4   C2y C    16.8411  -18.9494
            5   C1z C    16.8411  -17.5792
            6   C1x C    15.6544  -16.8941
            7   C1x C    18.0277  -19.6345
            8   C1x C    19.2143  -18.9494
            9   C1y C    19.2143  -17.5792
            10  C1y C    18.0277  -16.8941
            11  C1y C    20.4011  -16.8941
            12  C1z C    20.4011  -15.5238
            13  C1x C    19.2143  -14.8387
            14  C1y C    18.0277  -15.5238
            15  C1x C    22.7743  -16.8941
            16  C1x C    22.7743  -15.5238
            17  C1z C    21.5877  -14.8387
            18  O5x O    13.2812  -19.6345
            19  C5a C    21.5877  -13.4685
            20  C1b C    22.7783  -12.7811
            21  O5a O    20.4050  -12.7856
            22  S1a S    23.9503  -13.4579
            23  O1a O    22.7743  -14.2906
            24  O1a O    16.8411  -14.8387
            25  C1a C    16.8411  -16.2089
            26  C1a C    20.4011  -14.1238
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 1 #Up
            23   19  20 1
            24   19  21 2
            25   20  22 1
            26   17  23 1 #Down
            27   14  24 1 #Up
            28    5  25 1 #Up
            29   12  26 1 #Up
///
ENTRY       D08611                      Drug
NAME        Tizanidine (INN);
            Sirdalud (TN)
FORMULA     C9H8ClN5S
EXACT_MASS  253.0189
MOL_WEIGHT  253.7113
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
            Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      Same as: C07452
            ATC code: M03BX02
            Chemical structure group: DG00773
            Product (DG00773): D00776<JP/US>
EFFICACY    Muscle relaxant, alpha2-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 51322-75-9
            PubChem: 96025295
            ChEBI: 63629
            LigandBox: D08611
            NIKKAJI: J11.180E
ATOM        16
            1   C8y C    23.1000  -18.6200
            2   C8y C    23.1000  -17.2200
            3   C8y C    21.8400  -19.3900
            4   N5x N    24.1500  -19.6000
            5   N1b N    24.2900  -16.5200
            6   C8y C    21.8400  -16.5200
            7   C8x C    20.6500  -18.6200
            8   N5x N    22.1900  -20.7200
            9   S2x S    23.5900  -20.7900
            10  C2y C    25.4800  -17.2900
            11  C8x C    20.6500  -17.2200
            12  X   Cl   21.8400  -15.1200
            13  N1x N    26.8100  -16.8000
            14  N2x N    25.4800  -18.6900
            15  C1x C    27.6500  -17.9200
            16  C1x C    26.8800  -19.0400
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    8   9 1
            18   15  16 1
///
ENTRY       D08612                      Drug
NAME        Tocopherol succinate;
            White-e [veterinary] (TN)
FORMULA     C33H54O5
EXACT_MASS  530.3971
MOL_WEIGHT  530.7789
REMARK      ATC code: A11HA03
            Chemical structure group: DG00129
            Product (DG00129): D01530<JP> D01735<JP>
EFFICACY    Supplement (vitamin E)
DBLINKS     CAS: 17407-37-3
            PubChem: 96025296
            LigandBox: D08612
            NIKKAJI: J24.825H
ATOM        38
            1   C8y C    19.9500  -18.6200
            2   C8y C    19.9500  -17.2200
            3   O2x O    21.2100  -19.3200
            4   C8y C    18.8300  -19.3200
            5   C1x C    21.2100  -16.5200
            6   C8y C    18.8300  -16.5200
            7   C1z C    22.4000  -18.6200
            8   C8y C    17.5700  -18.6200
            9   C1a C    18.8300  -20.7200
            10  C1x C    22.4000  -17.2200
            11  C8y C    17.5700  -17.2200
            12  C1a C    18.8300  -15.1200
            13  C1b C    23.6600  -19.3200
            14  C1a C    22.4000  -20.0200
            15  C1a C    16.3100  -19.3200
            16  O7a O    16.3100  -16.5200
            17  C1b C    24.7800  -18.6900
            18  C1b C    26.0400  -19.3900
            19  C1c C    27.3000  -18.7600
            20  C1b C    28.4900  -19.5300
            21  C1a C    27.3000  -17.4300
            22  C1b C    29.6800  -18.7600
            23  C1b C    30.8700  -19.5300
            24  C1c C    32.1300  -18.8300
            25  C1b C    33.3200  -19.6000
            26  C1a C    32.1300  -17.5000
            27  C1b C    34.5100  -18.9000
            28  C1b C    35.7000  -19.6000
            29  C1c C    36.8900  -18.9000
            30  C1a C    36.8900  -17.5700
            31  C1a C    38.1500  -19.6000
            32  C7a C    15.0500  -17.2900
            33  C1b C    13.7900  -16.5200
            34  O6a O    15.0500  -18.7600
            35  C1b C    12.6000  -17.2200
            36  C6a C    11.4100  -16.5200
            37  O6a O    10.2200  -17.2200
            38  O6a O    11.4100  -15.1200
BOND        39
            1     1   4 2
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     6  12 1
            10    7  13 1 #Up
            11    7  14 1
            12    8  15 1
            13   11  16 1
            14   13  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   19  21 1 #Down
            19   20  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   24  26 1 #Down
            24   25  27 1
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   29  31 1
            29    7  10 1
            30    8  11 2
            31   16  32 1
            32    1   2 1
            33   32  33 1
            34    1   3 1
            35   32  34 2
            36   33  35 1
            37   35  36 1
            38   36  37 1
            39   36  38 2
///
ENTRY       D08613                      Drug
NAME        Todralazine (BAN)
FORMULA     C11H12N4O2
EXACT_MASS  232.096
MOL_WEIGHT  232.2386
CLASS       Cardiovascular agent
             DG02046  Hydrazinophthalazine derivative
REMARK      Chemical structure group: DG01944
EFFICACY    Antihypertensive, Vasodilator (peripheric)
DBLINKS     CAS: 14679-73-3
            PubChem: 96025297
            LigandBox: D08613
            NIKKAJI: J9.606G
ATOM        17
            1   C8x C    19.3200  -18.2700
            2   C8x C    19.3200  -19.6700
            3   C8x C    20.5100  -20.3700
            4   C8y C    21.7000  -19.6700
            5   C8y C    21.7000  -18.2700
            6   C8x C    20.5100  -17.5700
            7   C8x C    22.9600  -20.3700
            8   N5x N    24.1500  -19.6700
            9   N5x N    24.1500  -18.2700
            10  C8y C    22.9600  -17.5700
            11  N1b N    22.9600  -16.1700
            12  N1b N    24.1500  -15.4700
            13  C7a C    25.3400  -16.1700
            14  O7a O    26.6000  -15.4700
            15  C1b C    27.7900  -16.1700
            16  C1a C    28.9800  -15.4700
            17  O6a O    25.3400  -17.5700
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2
///
ENTRY       D08614                      Drug
NAME        Tolazoline (INN);
            Tolazine [veterinary] (TN)
FORMULA     C10H12N2
EXACT_MASS  160.1
MOL_WEIGHT  160.2157
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
REMARK      Same as: C07147
            ATC code: C04AB02 M02AX02
            Chemical structure group: DG00281
EFFICACY    Vasodilator (peripheral), alpha-Adrenergic receptor antagonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 59-98-3
            PubChem: 96025298
            ChEBI: 28502
            LigandBox: D08614
            NIKKAJI: J4.796A
ATOM        12
            1   C8x C    21.1400  -17.9900
            2   C8x C    21.1400  -19.3900
            3   C8x C    19.9500  -20.0900
            4   C8x C    18.6900  -19.3900
            5   C8x C    18.6900  -17.9900
            6   C8y C    19.9500  -17.2900
            7   C1b C    19.9500  -15.8900
            8   C2y C    21.1400  -15.1900
            9   N2x N    21.1400  -13.7900
            10  C1x C    22.4700  -13.3700
            11  C1x C    23.3100  -14.4900
            12  N1x N    22.4700  -15.6100
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
///
ENTRY       D08615                      Drug
NAME        Toldimfos (INN);
            Phosphijet (TN)
FORMULA     C9H14NO2P
EXACT_MASS  199.0762
MOL_WEIGHT  199.1867
EFFICACY    Analeptic (veterinary)
DBLINKS     CAS: 57808-64-7
            PubChem: 96025299
            LigandBox: D08615
            NIKKAJI: J12.606C
ATOM        13
            1   C8x C    19.8100  -17.2200
            2   C8x C    19.8100  -18.6200
            3   C8y C    21.0224  -19.3200
            4   C8y C    22.2349  -18.6200
            5   C8x C    22.2349  -17.2200
            6   C8y C    21.0224  -16.5200
            7   N1c N    21.0224  -15.1202
            8   C1a C    19.7932  -14.4103
            9   C1a C    22.2180  -14.4298
            10  C1a C    23.4660  -19.3310
            11  P1a P    21.0224  -20.7198
            12  O3b O    21.0224  -22.1198
            13  O1c O    22.4000  -20.7198
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    4  10 1
            11    3  11 1
            12   11  12 2
            13   11  13 1
///
ENTRY       D08616                      Drug
NAME        Teneligliptin (INN)
FORMULA     C22H30N6OS
EXACT_MASS  426.2202
MOL_WEIGHT  426.5782
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG02951  FMO inhibitor
REMARK      ATC code: A10BH08
            Chemical structure group: DG01283
            Product (DG01283): D09756<JP>
            Product (mixture): D10897<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], FMO1 [HSA:2326], FMO3 [HSA:2328]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576], FMO [HSA:2326 2327 2328 2329 2330]
DBLINKS     CAS: 760937-92-6
            PubChem: 96025300
            PDB-CCD: M51
            LigandBox: D08616
ATOM        30
            1   C1x C    15.6800  -16.5900
            2   N1y N    15.6800  -17.9900
            3   C1x C    16.8700  -18.6900
            4   C1x C    18.1300  -17.9900
            5   N1y N    18.1300  -16.5900
            6   C1x C    16.8700  -15.8900
            7   C8y C    14.4900  -18.6900
            8   C1y C    19.3200  -15.8900
            9   N4y N    13.3000  -17.9200
            10  N5x N    12.2500  -18.7600
            11  C8y C    12.6700  -20.0200
            12  C8x C    14.0700  -20.0200
            13  C1a C    11.9000  -21.2100
            14  C8y C    13.3000  -16.5200
            15  C8x C    14.4900  -15.8200
            16  C8x C    14.4900  -14.4200
            17  C8x C    13.2300  -13.7200
            18  C8x C    12.0400  -14.4200
            19  C8x C    12.0400  -15.8200
            20  C1x C    20.4400  -16.6600
            21  C1y C    21.5600  -15.8900
            22  N1x N    21.1400  -14.5600
            23  C1x C    19.7400  -14.5600
            24  C5a C    22.7500  -16.5900
            25  N1y N    23.9400  -15.8900
            26  O5a O    22.7500  -17.9900
            27  C1x C    25.0612  -16.7284
            28  S2x S    26.2050  -15.9211
            29  C1x C    25.7907  -14.5838
            30  C1x C    24.3909  -14.5646
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     8   5 1 #Down
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14   11  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    8  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26    8  23 1
            27   21  24 1 #Down
            28   24  25 1
            29   24  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
///
ENTRY       D08617                      Drug
NAME        Tolperisone (INN);
            Musclex (TN)
FORMULA     C16H23NO
EXACT_MASS  245.178
MOL_WEIGHT  245.3599
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01974  Centrally acting muscle relaxant
REMARK      ATC code: M02AX06 M03BX04
            Chemical structure group: DG00766
EFFICACY    Muscle relaxant
COMMENT     beta-Aminopropiophenone derivative
INTERACTION  
DBLINKS     CAS: 728-88-1
            PubChem: 96025301
            LigandBox: D08617
            NIKKAJI: J6.952C
ATOM        18
            1   C8x C    19.8800  -17.9200
            2   C8y C    19.8800  -19.3200
            3   C8x C    21.1400  -20.0200
            4   C8x C    22.3300  -19.3200
            5   C8y C    22.3300  -17.9200
            6   C8x C    21.1400  -17.2200
            7   C5a C    23.5200  -17.2200
            8   C1c C    24.7100  -17.9200
            9   C1b C    25.9700  -17.2200
            10  N1y N    27.1600  -17.9200
            11  C1x C    27.1600  -19.3200
            12  C1x C    28.3500  -20.0200
            13  C1x C    29.6100  -19.2500
            14  C1x C    29.6100  -17.9200
            15  C1x C    28.3500  -17.2200
            16  C1a C    24.7100  -19.3200
            17  O5a O    23.5200  -15.8200
            18  C1a C    18.6900  -20.0200
BOND        19
            1     8   9 1
            2     2   3 1
            3     9  10 1
            4     3   4 2
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  10 1
            14    5   7 1
            15    8  16 1
            16    7  17 2
            17    7   8 1
            18    2  18 1
            19    1   2 2
///
ENTRY       D08618                      Drug
NAME        Topotecan (BAN);
            Hycamtin (TN)
FORMULA     C23H23N3O5
EXACT_MASS  421.1638
MOL_WEIGHT  421.4458
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02920  ABCC4 substrate
             DG01913  ABCG2 substrate
REMARK      Same as: C11158
            ATC code: L01CE01
            Chemical structure group: DG00725
            Product (DG00725): D02168<JP/US>
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecin derivative
TARGET      TOP1 [HSA:7150] [KO:K03163]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], ABCC4 [HSA:10257]
INTERACTION  
DBLINKS     CAS: 123948-87-8
            PubChem: 96025302
            ChEBI: 63632
            PDB-CCD: TTC
            LigandBox: D08618
            NIKKAJI: J362.027A
ATOM        31
            1   C8y C    27.7200  -17.8500
            2   C8x C    26.1100  -20.0900
            3   C8y C    28.2800  -19.1100
            4   O5x O    28.5600  -16.6600
            5   C8y C    27.4400  -20.2300
            6   C1x C    29.6800  -19.2500
            7   C1z C    28.0700  -21.4900
            8   O7x O    30.2400  -20.5100
            9   C7x C    29.4000  -21.6300
            10  C1b C    26.6000  -21.3500
            11  O1a O    28.6300  -22.8200
            12  O6a O    30.0300  -22.9600
            13  C1a C    25.7600  -22.5400
            14  C8y C    25.4800  -18.8300
            15  N4y N    26.3200  -17.7100
            16  C1x C    25.4800  -16.5900
            17  C8y C    24.1500  -18.4100
            18  C8y C    24.1500  -17.0100
            19  C8x C    22.9600  -16.3100
            20  N5x N    22.9600  -19.1100
            21  C8y C    21.7700  -18.4100
            22  C8y C    21.7700  -17.0100
            23  C8y C    20.5800  -16.3800
            24  C8y C    19.3900  -17.0800
            25  C8x C    19.3900  -18.4100
            26  C8x C    20.5800  -19.1100
            27  C1b C    20.5800  -14.9800
            28  N1c N    19.3900  -14.2800
            29  C1a C    19.3900  -12.8800
            30  C1a C    18.2000  -14.9800
            31  O1a O    18.1300  -16.3800
BOND        35
            1    14   2 2
            2    14  15 1
            3    15  16 1
            4    16  18 1
            5    17  14 1
            6     1   3 1
            7     1   4 2
            8     2   5 1
            9     3   6 1
            10   17  18 2
            11   18  19 1
            12   19  22 2
            13   21  20 2
            14   20  17 1
            15    5   7 1
            16    6   8 1
            17    7   9 1
            18    7  10 1 #Down
            19    7  11 1 #Up
            20    9  12 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  21 1
            27   23  27 1
            28   10  13 1
            29   27  28 1
            30    3   5 2
            31   28  29 1
            32    8   9 1
            33   28  30 1
            34   15   1 1
            35   24  31 1
///
ENTRY       D08619                      Drug
NAME        Torasemide sodium;
            Torem (TN)
FORMULA     C16H20N4O3S. xNa
CLASS       Cardiovascular agent
             DG01690  Sulfonamide diuretic
              DG01747  Furosemide type diuretic
             DG01748  Loop diuretic
              DG01747  Furosemide type diuretic
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: C03CA04
            Chemical structure group: DG00273
            Product (DG00273): D00382<JP/US>
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     Loop diuretic
            Sulfonamide derivative
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     PubChem: 96025303
            LigandBox: D08619
ATOM        25
            1   C8y C    26.4600  -20.4400
            2   C8y C    27.6500  -19.7400
            3   S4a S    25.2700  -19.7400
            4   C8x C    26.4600  -21.8400
            5   N1b N    27.6500  -18.3400
            6   C8x C    28.9100  -20.4400
            7   N1b N    24.0100  -20.4400
            8   O3c O    26.2500  -18.7600
            9   O3c O    24.2200  -18.7600
            10  N5x N    27.6500  -22.5400
            11  C8y C    28.8400  -17.6400
            12  C8x C    28.9100  -21.8400
            13  C5a C    22.8200  -19.7400
            14  C8x C    28.8400  -16.2400
            15  C8x C    30.1000  -18.3400
            16  N1b N    21.6300  -20.4400
            17  O5a O    22.8200  -18.3400
            18  C8y C    30.1000  -15.5400
            19  C8x C    31.2900  -17.6400
            20  C1c C    20.3700  -19.7400
            21  C8x C    31.2900  -16.2400
            22  C1a C    30.1000  -14.1400
            23  C1a C    19.1800  -20.4400
            24  C1a C    20.3700  -18.3400
            25  Z   Na   31.5700  -20.7900
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1
            24   10  12 2
            25   19  21 2
BRACKET     1    30.8700  -21.7700   30.8700  -20.0900
            1    32.8300  -20.0900   32.8300  -21.7700
            1  x
  ORIGINAL  1   25
  REPEAT    1 
///
ENTRY       D08620                      Drug
NAME        Toremifene (INN);
            Fareston (TN)
FORMULA     C26H28ClNO
EXACT_MASS  405.1859
MOL_WEIGHT  405.9596
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C08166
            ATC code: L02BA02
            Chemical structure group: DG00735
            Product (DG00735): D00967<JP/US>
EFFICACY    Antineoplastic, Estrogen receptor antagonist
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
            IGF1R (CD221) [HSA:3480] [KO:K05087]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 89778-26-7
            PubChem: 96025304
            ChEBI: 9635
            PDB-CCD: T0R
            LigandBox: D08620
            NIKKAJI: J33.157K
ATOM        29
            1   C8x C    17.5000  -19.3200
            2   C8x C    17.5000  -20.7200
            3   C8x C    18.6900  -21.4200
            4   C8x C    19.9500  -20.7200
            5   C8y C    19.9500  -19.3200
            6   C8x C    18.6900  -18.6200
            7   C8x C    22.4000  -20.7200
            8   C8y C    22.4000  -19.3200
            9   C2c C    21.1400  -18.6200
            10  C8x C    23.5900  -21.4200
            11  C8y C    24.7800  -20.7200
            12  C8x C    24.7800  -19.3200
            13  C8x C    23.5900  -18.6200
            14  C2c C    21.1400  -17.2200
            15  C8y C    22.4000  -16.5200
            16  C1b C    19.9500  -16.5200
            17  C1b C    18.7600  -17.2200
            18  X   Cl   17.5700  -16.5200
            19  C8x C    23.5900  -17.2200
            20  C8x C    24.7800  -16.5200
            21  C8x C    24.7800  -15.1200
            22  C8x C    23.5900  -14.4200
            23  C8x C    22.4000  -15.1200
            24  O2a O    26.0400  -21.4200
            25  C1b C    27.2300  -20.7200
            26  C1b C    28.4200  -21.4200
            27  N1c N    29.6100  -20.7200
            28  C1a C    30.8000  -21.4200
            29  C1a C    29.6100  -19.3200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       D08621                      Drug
NAME        Tositumomab (INN)
EFFICACY    Antineoplastic, Immunomodulator, Anti-CD20 antibody
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 208921-02-2
            PubChem: 96025305
            NIKKAJI: J2.415.688E
///
ENTRY       D08622                      Drug
NAME        Tositumomab 131 iodine;
            Tositumomab iodine 131I;
            Bexxar (TN)
REMARK      ATC code: V10XA53
EFFICACY    Antineoplastic, Immunomodulator, Anti-CD20 antibody
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 192391-48-3
            PubChem: 96025306
///
ENTRY       D08623                      Drug
NAME        Tramadol (INN);
            Amanda (TN)
FORMULA     C16H25NO2
EXACT_MASS  263.1885
MOL_WEIGHT  263.3752
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07153
            ATC code: N02AX02
            Chemical structure group: DG00824
            Product (DG00824): D01355<JP/US>
EFFICACY    Analgesic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 27203-92-5
            PubChem: 96025307
            ChEBI: 75725 9648
            LigandBox: D08623
            NIKKAJI: J244.454B
ATOM        19
            1   C1z C    22.4000  -18.6200
            2   C8y C    23.5900  -19.3200
            3   C1y C    22.4000  -17.2200
            4   C1x C    21.1400  -19.3200
            5   O1a O    22.4000  -20.0200
            6   C8x C    24.7800  -18.6200
            7   C8x C    23.5900  -20.7200
            8   C1x C    21.1400  -16.5200
            9   C1b C    23.5900  -16.5200
            10  C1x C    19.9500  -18.6200
            11  C8y C    26.0400  -19.3200
            12  C8x C    24.7800  -21.4200
            13  C1x C    19.9500  -17.2200
            14  N1c N    23.5900  -15.1200
            15  C8x C    26.0400  -20.7200
            16  O2a O    27.2300  -18.6200
            17  C1a C    24.7800  -14.4200
            18  C1a C    22.4000  -14.4200
            19  C1a C    28.4200  -19.3200
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19   10  13 1
            20   12  15 1
///
ENTRY       D08624                      Drug
NAME        Tramazoline (INN);
            Muconasal (TN)
FORMULA     C13H17N3
EXACT_MASS  215.1422
MOL_WEIGHT  215.2942
REMARK      ATC code: R01AA09
            Chemical structure group: DG01033
            Product (DG01033): D01347<JP>
EFFICACY    Vasoconstrictor, alpha-Adrenergic receptor agonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 1082-57-1
            PubChem: 96025308
            LigandBox: D08624
            NIKKAJI: J7.244C
ATOM        16
            1   C1x C    17.5000  -17.9900
            2   C1x C    17.5000  -19.3900
            3   C1x C    18.7600  -20.1600
            4   C8y C    19.9500  -19.3900
            5   C8y C    19.9500  -17.9900
            6   C1x C    18.7600  -17.2900
            7   C8x C    21.1400  -20.1600
            8   C8x C    22.4000  -19.3900
            9   C8x C    22.4000  -17.9900
            10  C8y C    21.1400  -17.2900
            11  N1b N    21.1400  -15.8900
            12  C2y C    22.4000  -15.1900
            13  N1x N    23.7300  -15.6100
            14  C1x C    24.5000  -14.4900
            15  C1x C    23.7300  -13.3700
            16  N2x N    22.4000  -13.7900
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 2
///
ENTRY       D08625                      Drug
NAME        Tranylcypromine (INN);
            Parnate (TN)
FORMULA     C9H11N
EXACT_MASS  133.0891
MOL_WEIGHT  133.1903
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      Same as: C07155
            ATC code: N06AF04
            Chemical structure group: DG00949
            Product (DG00949): D00826<US>
EFFICACY    Antidepressant, Monoamine oxidase (MAO) inhibitor
TARGET      MAO [HSA:4128 4129] [KO:K00274]
INTERACTION  
DBLINKS     CAS: 155-09-9
            PubChem: 96025309
            ChEBI: 182949 9652
            LigandBox: D08625
            NIKKAJI: J252.803G
ATOM        10
            1   C1y C    24.7100  -17.1500
            2   C8y C    23.5200  -17.8500
            3   C1y C    26.1100  -17.1500
            4   C1x C    25.4100  -15.8900
            5   C8x C    22.2600  -17.1500
            6   C8x C    23.5200  -19.2500
            7   N1a N    27.3000  -17.8500
            8   C8x C    21.0700  -17.8500
            9   C8x C    22.2600  -19.9500
            10  C8x C    21.0700  -19.2500
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     6   9 2
            9     8  10 2
            10    3   4 1
            11    9  10 1
///
ENTRY       D08626                      Drug
NAME        Trazodone (INN);
            Trittico (TN)
FORMULA     C19H22ClN5O
EXACT_MASS  371.1513
MOL_WEIGHT  371.8639
CLASS       Neuropsychiatric agent
             DG03056  Serotonin antagonist and reuptake inhibitor (SARI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07156
            ATC code: N06AX05
            Chemical structure group: DG00952
            Product (DG00952): D00820<JP/US>
EFFICACY    Tranquilizer, Antidepressant, Serotonin antagonist and reuptake inhibitor (SARI)
COMMENT     triazolopyridines
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            HTR2 [HSA:3356 3357 3358] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 19794-93-5
            PubChem: 96025310
            ChEBI: 9654
            LigandBox: D08626
            NIKKAJI: J10.767K
ATOM        26
            1   N4y N    17.8500  -18.4800
            2   C1b C    19.0400  -19.1800
            3   C1b C    20.2300  -18.5500
            4   C1b C    21.4200  -19.2500
            5   N1y N    22.6800  -18.5500
            6   C1x C    22.6800  -17.1500
            7   C1x C    23.8700  -19.2500
            8   C1x C    23.8700  -16.3800
            9   C1x C    25.1300  -18.5500
            10  N1y N    25.1300  -17.1500
            11  C8y C    26.3200  -16.3800
            12  C8x C    26.3200  -14.9800
            13  C8x C    27.5100  -17.1500
            14  C8y C    27.5100  -14.2800
            15  C8x C    28.7700  -16.3800
            16  C8x C    28.7700  -14.9800
            17  X   Cl   27.5100  -12.8800
            18  N5x N    17.5000  -17.0800
            19  C8y C    16.1000  -17.0800
            20  N4y N    15.6100  -18.4100
            21  C8y C    16.7300  -19.2500
            22  O5x O    16.7300  -20.5800
            23  C8x C    15.1200  -16.0300
            24  C8x C    13.7900  -16.3100
            25  C8x C    13.3000  -17.6400
            26  C8x C    14.2800  -18.6900
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    9  10 1
            18   15  16 2
            19    1  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23    1  21 1
            24   21  22 2
            25   19  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   20  26 1
///
ENTRY       D08627                      Drug
NAME        Trenbolone (INN)
FORMULA     C18H22O2
EXACT_MASS  270.162
MOL_WEIGHT  270.3661
CLASS       Hormonal agent
             DG01590  Androgen receptor agonist
              DG01605  Anabolic steroid
REMARK      Same as: C14261
            Chemical structure group: DG01631
EFFICACY    Anabolic
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 10161-33-8
            PubChem: 96025311
            ChEBI: 35018
            LigandBox: D08627
            NIKKAJI: J8.986I
ATOM        20
            1   C1x C    20.7200  -18.9700
            2   C5x C    20.7200  -20.3000
            3   C2x C    21.8400  -21.0000
            4   C2y C    23.0300  -20.3000
            5   C2y C    23.0300  -18.9700
            6   C1x C    21.8400  -18.2700
            7   C1x C    24.1500  -21.0000
            8   C1x C    25.3400  -20.3000
            9   C1y C    25.3400  -18.9700
            10  C2y C    24.1500  -18.2700
            11  C1y C    26.5300  -18.2700
            12  C1z C    26.5300  -16.9400
            13  C2x C    25.3400  -16.2400
            14  C2x C    24.1500  -16.9400
            15  O5x O    19.4600  -21.0000
            16  C1a C    26.5300  -15.4000
            17  C1x C    28.9100  -18.2700
            18  C1x C    28.9100  -16.9400
            19  C1y C    27.6500  -16.2400
            20  O1a O    27.6500  -14.9100
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
///
ENTRY       D08628                      Drug
NAME        Treprostinil monosodium salt;
            Treprostinil sodium;
            Trepulmix (TN)
FORMULA     C23H33O5. Na
EXACT_MASS  412.2226
MOL_WEIGHT  412.4949
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      ATC code: B01AC21
            Chemical structure group: DG00161
            Product (DG00161): D06213<JP/US> D10430<US>
EFFICACY    Anticoagulant, Vasodilator, Platelet aggregation inhibitor, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
TARGET      PTGIR [HSA:5739] [KO:K04263]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 289480-64-4
            PubChem: 96025312
            LigandBox: D08628
ATOM        29
            1   Z   Na    7.3420  -18.7457 #+
            2   C1x C    11.0600  -21.6300
            3   C1y C    11.8300  -22.8900
            4   C1y C    13.1600  -22.4000
            5   C1y C    13.1600  -21.0000
            6   C1y C    11.8300  -20.5100
            7   C1b C    14.3500  -23.1700
            8   C1b C    15.5400  -22.4000
            9   C1c C    16.7300  -23.1700
            10  C1b C    17.9200  -22.4000
            11  O1a O    16.7300  -24.5700
            12  C1b C    19.1800  -23.1700
            13  C1b C    20.3700  -22.4000
            14  C1b C    21.5600  -23.1700
            15  C1a C    22.7500  -22.4000
            16  O1a O    11.3400  -24.2200
            17  C1x C    14.2100  -20.0900
            18  C8y C    14.0000  -18.6900
            19  C8y C    12.6700  -18.2000
            20  C1x C    11.6200  -19.1100
            21  C8x C    15.0500  -17.8500
            22  C8x C    14.8400  -16.4500
            23  C8x C    13.5100  -15.9600
            24  C8y C    12.4600  -16.8700
            25  O2a O    11.2700  -16.1700
            26  C1b C    10.0800  -16.8700
            27  C6a C     8.8900  -16.1700
            28  O6a O     7.6300  -16.8700 #-
            29  O6a O     8.8900  -14.7700
BOND        30
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     4   7 1 #Up
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    3  16 1 #Down
            16    5  17 1 #Down
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  20 1 #Down
            21   18  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   19  24 2
            26   25  24 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
///
ENTRY       D08629                      Drug
NAME        Tretoquinol (INN)
FORMULA     C19H23NO5
EXACT_MASS  345.1576
MOL_WEIGHT  345.3896
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      ATC code: R03AC09 R03CC09
            Chemical structure group: DG01049
            Product (DG01049): D05037<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 30418-38-3
            PubChem: 96025313
            LigandBox: D08629
            NIKKAJI: J60.102K
ATOM        25
            1   C8y C    19.9500  -20.3700
            2   C8y C    19.9500  -21.7700
            3   C8x C    21.1400  -22.4700
            4   C8y C    22.3300  -21.7700
            5   C8y C    22.3300  -20.3700
            6   C8x C    21.1400  -19.6700
            7   C1x C    23.5200  -22.4700
            8   C1x C    24.7800  -21.7700
            9   N1x N    24.7800  -20.3700
            10  C1y C    23.5200  -19.6700
            11  O1a O    18.6900  -19.6700
            12  O1a O    18.6900  -22.4700
            13  C1b C    23.5200  -18.2700
            14  C8y C    24.7800  -17.5700
            15  C8x C    25.9700  -18.2700
            16  C8y C    27.1600  -17.5700
            17  C8y C    27.1600  -16.1700
            18  C8y C    25.9700  -15.4700
            19  C8x C    24.7800  -16.1700
            20  O2a O    28.4200  -18.2700
            21  O2a O    25.9700  -14.0700
            22  O2a O    28.4200  -15.4700
            23  C1a C    27.2300  -13.3700
            24  C1a C    29.6100  -16.1700
            25  C1a C    28.4200  -19.6700
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    2  12 1
            14   10  13 1 #Down
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   18  21 1
            24   17  22 1
            25   21  23 1
            26   22  24 1
            27   20  25 1
///
ENTRY       D08630                      Drug
NAME        Tribuzone (prop.INN);
            Benetazon (TN)
FORMULA     C22H24N2O3
EXACT_MASS  364.1787
MOL_WEIGHT  364.4376
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01947  Anti-inflammatory drug, pyrazolone
               DG01949  Anti-inflammatory drug, phenylbutazones
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Pyrazolone derivative, phenylbutazone type
INTERACTION  
DBLINKS     CAS: 13221-27-7
            PubChem: 96025314
            LigandBox: D08630
            NIKKAJI: J8.094B
ATOM        27
            1   N1y N    13.7900  -22.4000
            2   N1y N    13.7900  -23.8000
            3   C5x C    15.1215  -24.2326
            4   C1y C    15.9444  -23.1000
            5   C5x C    15.1215  -21.9674
            6   C8y C    12.6574  -21.5771
            7   C8y C    12.6574  -24.6229
            8   C8x C    11.4690  -23.9205
            9   C8x C    10.2506  -24.6100
            10  C8x C    10.2385  -26.0100
            11  C8x C    11.4288  -26.7110
            12  C8x C    12.6473  -26.0215
            13  C8x C    12.6994  -20.1603
            14  C8x C    11.5075  -19.4259
            15  C8x C    10.2755  -20.0908
            16  C8x C    10.3049  -21.5085
            17  C8x C    11.4267  -22.2430
            18  O5x O    15.5503  -25.5522
            19  O5x O    15.5503  -20.6478
            20  C1b C    17.3600  -23.1000
            21  C1b C    18.0600  -21.8876
            22  C5a C    19.4598  -21.8876
            23  C1d C    20.1503  -20.6920
            24  O5a O    20.1696  -23.1168
            25  C1a C    21.5597  -20.6920
            26  C1a C    19.4648  -19.5048
            27  C1a C    20.8407  -19.4966
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    6  17 2
            20    3  18 2
            21    5  19 2
            22    4  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1
            29   23  27 1
///
ENTRY       D08631                      Drug
NAME        Carmegliptin (USAN/INN)
FORMULA     C20H28FN3O3
EXACT_MASS  377.2115
MOL_WEIGHT  377.453
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Chemical structure group: DG01281
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 813452-18-5
            PubChem: 96025315
            PDB-CCD: B1Q
            LigandBox: D08631
ATOM        27
            1   C8y C    10.2200  -18.4100
            2   C8y C    10.2200  -19.8100
            3   C8x C    11.4324  -20.5100
            4   C8y C    12.6449  -19.8100
            5   C8y C    12.6449  -18.4100
            6   C8x C    11.4324  -17.7100
            7   O2a O     9.0076  -17.7100
            8   C1a C     7.8121  -18.4004
            9   O2a O     9.0076  -20.5100
            10  C1a C     7.8121  -19.8196
            11  C1x C    13.8573  -20.5100
            12  C1x C    15.0697  -19.8100
            13  N1y N    15.0697  -18.4100
            14  C1y C    13.8573  -17.7100
            15  C1x C    16.2822  -17.7100
            16  C1y C    16.2822  -16.3100
            17  C1y C    15.0697  -15.6100
            18  C1x C    13.8573  -16.3100
            19  N1a N    15.0697  -14.2101
            20  N1y N    17.5153  -15.5978
            21  C1x C    18.6494  -16.4092
            22  C1y C    19.7679  -15.5824
            23  C1x C    19.3271  -14.2632
            24  C5x C    17.9362  -14.2747
            25  C1b C    21.0850  -15.9987
            26  X   F    22.0943  -15.0756
            27  O5x O    17.1021  -13.1438
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 1 #Down
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   22  25 1 #Down
            29   25  26 1
            30   24  27 2
///
ENTRY       D08632                      Drug
NAME        Tricaine mesilate;
            Tricaine methanesulfonate;
            Finquel (TN);
            MS 222 [veterinary] (TN)
FORMULA     C9H12NO2. CH3SO3
EXACT_MASS  261.0671
MOL_WEIGHT  261.2948
EFFICACY    Anesthetic (local)
DBLINKS     CAS: 886-86-2
            PubChem: 96025316
            ChEBI: 131331
            LigandBox: D08632
            NIKKAJI: J237.232K
ATOM        17
            1   S4a S    34.6401  -22.0435
            2   O1d O    34.6401  -20.6440
            3   O1d O    33.2406  -22.0435
            4   C1a C    34.6401  -23.4431
            5   O1d O    36.0396  -22.0435 #-
            6   C8x C    25.8300  -21.4900
            7   C8y C    25.8300  -22.8900
            8   C8x C    27.0200  -23.5900
            9   C8x C    28.2800  -22.8900
            10  C8x C    28.2800  -21.4900
            11  C8y C    27.0200  -20.7900
            12  C7a C    27.0200  -19.3900
            13  O6a O    25.8300  -18.6900
            14  O7a O    28.2100  -18.6900
            15  C1b C    29.4000  -19.3900
            16  C1a C    30.5900  -18.6900
            17  N1a N    24.5700  -23.5900 #+
BOND        16
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    7  17 1
///
ENTRY       D08633                      Drug
NAME        Trichloroacetic acid;
            Trichloroacetate;
            Acido tricloroacetico (TN)
FORMULA     C2HCl3O2
EXACT_MASS  161.9042
MOL_WEIGHT  163.3871
REMARK      Same as: C11150
EFFICACY    Astringent
COMMENT     Aid in the elimination of condylomata
DBLINKS     CAS: 76-03-9
            PubChem: 96025317
            ChEBI: 30956
            LigandBox: D08633
            NIKKAJI: J2.400G
ATOM        7
            1   C1d C    23.8000  -17.9200
            2   C6a C    25.2000  -17.9200
            3   X   Cl   23.1000  -19.1800
            4   X   Cl   23.1000  -16.7300
            5   O6a O    25.9000  -19.1800
            6   O6a O    25.9000  -16.7300
            7   X   Cl   22.4000  -17.9200
BOND        6
            1     1   4 1
            2     2   5 1
            3     1   3 1
            4     2   6 2
            5     1   2 1
            6     1   7 1
///
ENTRY       D08634                      Drug
NAME        Triclofos (INN);
            Neguvon [veterinary] (TN)
FORMULA     C2H4Cl3O4P
EXACT_MASS  227.8913
MOL_WEIGHT  229.3835
REMARK      Same as: C07165
            ATC code: N05CM07
            Chemical structure group: DG00925
            Product (DG00925): D00388<JP>
EFFICACY    Sedative-hypnotic
INTERACTION  
DBLINKS     CAS: 306-52-5
            PubChem: 96025318
            ChEBI: 9695
            LigandBox: D08634
            NIKKAJI: J5.500J
ATOM        10
            1   C1d C    26.1100  -17.9200
            2   C1b C    24.9200  -17.2200
            3   O2b O    23.7300  -17.9200
            4   P1b P    22.3300  -17.9200
            5   O1c O    20.9300  -17.9200
            6   O1c O    22.3300  -19.3200
            7   O1c O    22.3300  -16.5200
            8   X   Cl   27.3700  -17.2200
            9   X   Cl   26.1100  -19.3200
            10  X   Cl   27.3700  -18.6200
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     1   9 1
            9     1  10 1
///
ENTRY       D08635                      Drug
NAME        Degarelix acetate (USAN);
            Degarelix acetate hydrate
FORMULA     C82H103ClN18O16. (C2H4O2)n. xH2O
REMARK      ATC code: L02BX02
            Chemical structure group: DG00736
            Product (DG00736): D09400<JP/US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
            Treatment of prostate cancer
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 934246-14-7
            PubChem: 124490302
            LigandBox: D08635
ATOM        122
            1   C1c C     9.2400  -19.1800
            2   C5a C    10.5000  -18.4800
            3   N1b N    11.6900  -19.1800
            4   C1c C    12.8800  -18.4800
            5   C5a C    14.1400  -19.1800
            6   N1b N    15.3300  -18.4800
            7   C1c C    16.5200  -19.1800
            8   C5a C    17.7800  -18.4800
            9   N1b N    18.9700  -19.1800
            10  C1c C    20.1600  -18.4800
            11  C5a C    21.4200  -19.1800
            12  N1b N    22.6100  -18.4800
            13  C1c C    23.8000  -19.1800
            14  C5a C    25.0600  -18.4800
            15  N1b N    26.2500  -19.1800
            16  C1c C    27.4400  -18.4800
            17  C5a C    28.7000  -19.1800
            18  N1b N    29.8900  -18.4800
            19  C1c C    31.0800  -19.1800
            20  C5a C    32.3400  -18.4800
            21  N1b N    33.5300  -19.1800
            22  C1c C    34.7200  -18.4800
            23  C5a C    35.9100  -19.1800
            24  N1b N     8.0500  -18.4800
            25  O5a O    35.9100  -20.5800
            26  O5a O    32.3400  -17.0800
            27  O5a O    28.7000  -20.5800
            28  O5a O    25.0600  -17.0800
            29  O5a O    21.4200  -20.5800
            30  O5a O    17.7800  -17.0800
            31  O5a O    14.1400  -20.5800
            32  C1b C    34.7200  -17.0800
            33  C1b C    35.9100  -16.3800
            34  C1b C    35.9100  -14.9800
            35  C1b C    37.1700  -14.2800
            36  N1b N    37.1700  -12.8800
            37  O5a O    10.5000  -17.0800
            38  C5a C     6.8600  -19.1800
            39  C1a C     5.6700  -18.4800
            40  O5a O     6.8600  -20.5800
            41  C1b C    31.0800  -20.5800
            42  C1b C    27.4400  -17.0800
            43  C1b C    23.8000  -20.5800
            44  C1b C    12.8800  -17.0800
            45  C1b C    20.1600  -17.0800
            46  C1b C    16.5200  -20.5800
            47  C1c C    32.3400  -21.2800
            48  C1a C    33.5300  -20.5800
            49  C1a C    32.3400  -22.6800
            50  C8y C    28.7000  -16.3800
            51  C8x C    29.8900  -17.0800
            52  C8x C    31.0800  -16.3800
            53  C8y C    31.0800  -14.9800
            54  C8x C    29.8900  -14.2800
            55  C8x C    28.7000  -14.9800
            56  N1b N    32.3400  -14.2800
            57  C5a C    33.5300  -14.9800
            58  N1a N    34.7200  -14.2800
            59  O5a O    33.5300  -16.3800
            60  C8y C    25.0600  -21.2800
            61  C8x C    25.0600  -22.6800
            62  C8x C    26.2500  -23.3800
            63  C8y C    27.4400  -22.6800
            64  C8x C    27.4400  -21.2800
            65  C8x C    26.2500  -20.5800
            66  N1b N    28.7000  -23.4500
            67  C5a C    28.7000  -24.8500
            68  O5a O    27.4400  -25.5500
            69  C1y C    29.8900  -25.4800
            70  C1x C    29.8900  -26.9500
            71  C5x C    31.0800  -27.6500
            72  N1x N    32.3400  -26.9500
            73  C5x C    32.3400  -25.4800
            74  N1x N    31.0800  -24.7800
            75  O5x O    33.5300  -24.7800
            76  O5x O    31.0800  -29.0500
            77  O1a O    21.4200  -16.3800
            78  C8y C    17.7800  -21.2800
            79  C8x C    17.7800  -22.6800
            80  C8x C    18.9700  -23.3800
            81  C8x C    20.1600  -22.6800
            82  N5x N    20.1600  -21.2800
            83  C8x C    18.9700  -20.5800
            84  C8y C    14.1400  -16.3800
            85  C8x C    15.3300  -17.0800
            86  C8x C    16.5200  -16.3800
            87  C8y C    16.5200  -14.9800
            88  C8x C    15.3300  -14.2800
            89  C8x C    14.1400  -14.9800
            90  X   Cl   17.7800  -14.2800
            91  C1b C     9.2400  -20.5800
            92  C8y C    10.5000  -21.2800
            93  C8x C    10.5000  -22.6800
            94  C8y C    11.6900  -23.3800
            95  C8y C    12.8800  -22.6800
            96  C8x C    12.8800  -21.2800
            97  C8x C    11.6900  -20.5800
            98  C8x C    11.6900  -24.7800
            99  C8x C    12.8800  -25.4800
            100 C8x C    14.1400  -24.7800
            101 C8x C    14.1400  -23.3800
            102 C1c C    38.3600  -12.1800
            103 C1a C    38.3600  -10.7800
            104 C1a C    39.5500  -12.8800
            105 N1y N    37.1700  -18.4800
            106 C1y C    38.4300  -19.1100
            107 C1x C    39.3400  -18.0600
            108 C1x C    38.7100  -16.8700
            109 C1x C    37.3800  -17.1500
            110 C5a C    38.4300  -20.5100
            111 O5a O    37.2400  -21.2100
            112 N1b N    39.6200  -21.2100
            113 C1c C    40.8100  -20.5100
            114 C5a C    42.0000  -21.1400
            115 N1a N    43.1900  -20.4400
            116 C1a C    40.8100  -19.0400
            117 O5a O    42.0000  -22.5400
            118 C6a C    41.0900  -27.8600
            119 O6a O    42.2800  -28.5600
            120 C1a C    39.9000  -28.5600
            121 O6a O    41.0900  -26.4600
            122 O0  O    41.4400  -31.8500
BOND        127
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    1  24 1
            24   23  25 2
            25   20  26 2
            26   17  27 2
            27   14  28 2
            28   11  29 2
            29    8  30 2
            30    5  31 2
            31   22  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    2  37 2
            37   24  38 1
            38   38  39 1
            39   38  40 2
            40   19  41 1 #Down
            41   16  42 1 #Down
            42   13  43 1 #Down
            43    4  44 1 #Down
            44   10  45 1 #Up
            45    7  46 1 #Up
            46   41  47 1
            47   47  48 1
            48   47  49 1
            49   42  50 1
            50   50  51 2
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   54  55 2
            55   50  55 1
            56   53  56 1
            57   56  57 1
            58   57  58 1
            59   57  59 2
            60   43  60 1
            61   60  61 2
            62   61  62 1
            63   62  63 2
            64   63  64 1
            65   64  65 2
            66   60  65 1
            67   63  66 1
            68   66  67 1
            69   67  68 2
            70   69  67 1 #Up
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   69  74 1
            77   73  75 2
            78   71  76 2
            79   45  77 1
            80   46  78 1
            81   78  79 2
            82   79  80 1
            83   80  81 2
            84   81  82 1
            85   82  83 2
            86   78  83 1
            87   44  84 1
            88   84  85 2
            89   85  86 1
            90   86  87 2
            91   87  88 1
            92   88  89 2
            93   84  89 1
            94   87  90 1
            95    1  91 1 #Up
            96   91  92 1
            97   92  93 2
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  92  97 1
            103  94  98 1
            104  98  99 2
            105  99 100 1
            106 100 101 2
            107  95 101 1
            108  36 102 1
            109 102 103 1
            110 102 104 1
            111  23 105 1
            112 105 106 1
            113 106 107 1
            114 107 108 1
            115 108 109 1
            116 105 109 1
            117 106 110 1 #Up
            118 110 111 2
            119 110 112 1
            120 112 113 1
            121 113 114 1
            122 114 115 1
            123 113 116 1 #Down
            124 114 117 2
            125 118 119 1
            126 118 120 1
            127 118 121 2
BRACKET     1    37.3100  -29.4000   37.3100  -25.4800
            1    44.1700  -25.4800   44.1700  -29.4000
            1  n
  ORIGINAL  1  118 119 120 121
  REPEAT    1 
            2    39.2000  -32.6900   39.2000  -30.8000
            2    42.2800  -30.8000   42.2800  -32.6900
            2  x
  ORIGINAL  2  122
  REPEAT    2 
///
ENTRY       D08636                      Drug
NAME        Trifluoperazine (INN);
            Apo-trifluoperazine (TN)
FORMULA     C21H24F3N3S
EXACT_MASS  407.1643
MOL_WEIGHT  407.4956
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      Same as: C07168
            ATC code: N05AB06
            Chemical structure group: DG00877
            Product (DG00877): D00799<US>
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 117-89-5
            PubChem: 96025319
            ChEBI: 45951
            PDB-CCD: TFP
            LigandBox: D08636
            NIKKAJI: J5.293K
ATOM        28
            1   C8y C    21.7000  -20.3700
            2   N1y N    22.8900  -19.6700
            3   C8y C    21.7000  -21.7700
            4   C8x C    20.5100  -19.6700
            5   C8y C    24.1500  -20.4400
            6   C1b C    22.8900  -18.2700
            7   S2x S    22.8900  -22.4700
            8   C8x C    20.5100  -22.4700
            9   C8x C    19.2500  -20.4400
            10  C8y C    24.1500  -21.7700
            11  C8x C    25.3400  -19.7400
            12  C1b C    24.1500  -17.5700
            13  C8x C    19.2500  -21.7700
            14  C8x C    25.3400  -22.4700
            15  C8y C    26.6000  -20.4400
            16  C1b C    24.1500  -16.1700
            17  C8x C    26.6000  -21.7700
            18  N1y N    25.3400  -15.4700
            19  C1x C    25.4100  -14.0700
            20  C1x C    26.6000  -16.1700
            21  C1x C    26.6000  -13.3700
            22  C1x C    27.8600  -15.4700
            23  N1y N    27.8600  -14.0700
            24  C1a C    29.0500  -13.3700
            25  C1d C    27.7900  -19.7400
            26  X   F    28.9800  -19.0400
            27  X   F    28.4900  -20.9300
            28  X   F    27.0900  -18.5500
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25    9  13 1
            26   15  17 1
            27   22  23 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
///
ENTRY       D08637                      Drug
NAME        Trifluperidol hydrochloride;
            Triperidol (TN)
FORMULA     C22H24F4NO2. Cl
EXACT_MASS  445.1432
MOL_WEIGHT  445.8781
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG03200  Antipsychotic agent
              DG01940  Butyrophenone derivative
REMARK      ATC code: N05AD02
            Chemical structure group: DG00886
EFFICACY    Antipsychotic, Neuroleptic, Dopamine D2 receptor antagonist
COMMENT     Butyrophenone derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 2062-77-3
            PubChem: 96025320
            LigandBox: D08637
            NIKKAJI: J300.700F
ATOM        30
            1   C8x C    18.3966  -19.7370
            2   C8y C    18.3966  -21.1419
            3   C8x C    19.5907  -21.8443
            4   C8x C    20.7848  -21.1419
            5   C8y C    20.7848  -19.7370
            6   C8x C    19.5907  -19.0346
            7   C5a C    22.0492  -19.0346
            8   C1b C    23.2433  -19.7370
            9   C1b C    24.4375  -19.0346
            10  C1b C    25.7018  -19.7370
            11  N2y N    26.8960  -19.0346 #+
            12  C1x C    28.1603  -19.8073
            13  C1x C    29.3544  -19.1048
            14  C1z C    29.3544  -17.7000
            15  C1x C    28.0901  -16.9975
            16  C1x C    26.8960  -17.7000
            17  C8y C    30.6188  -16.9273
            18  C8x C    31.8129  -17.6297
            19  C8y C    33.0071  -16.9273
            20  C8x C    33.0071  -15.5224
            21  C8x C    31.8129  -14.8903
            22  C8x C    30.6188  -15.5927
            23  C1d C    34.2012  -17.7000
            24  X   F    35.4656  -18.4024
            25  X   F    34.9036  -16.4356
            26  X   F    33.5690  -18.8941
            27  O1a O    30.5486  -18.4024
            28  O5a O    22.0492  -17.7000
            29  X   F    17.1322  -21.8443
            30  X   Cl   26.9127  -21.7736 #-
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
            29   14  27 1
            30    7  28 2
            31    2  29 1
///
ENTRY       D08638                      Drug
NAME        Trihexyphenidyl (INN);
            Apo-trihex (TN)
FORMULA     C20H31NO
EXACT_MASS  301.2406
MOL_WEIGHT  301.4662
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
             DG01967  Antiparkinson agent
REMARK      Same as: C07171
            ATC code: N04AA01
            Chemical structure group: DG00851
            Product (DG00851): D00787<JP/US>
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     centrally active anticholinergic drugs
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 144-11-6
            PubChem: 96025321
            ChEBI: 9720
            LigandBox: D08638
            NIKKAJI: J5.826B
ATOM        22
            1   C8x C    22.2262  -19.7138
            2   C8x C    23.4847  -19.0147
            3   C8x C    23.4846  -17.6164
            4   C8x C    22.2262  -16.8473
            5   C8y C    21.0376  -17.5465
            6   C8x C    21.0376  -19.0147
            7   C1x C    20.9676  -14.8198
            8   C1y C    19.7791  -15.5190
            9   C1d C    19.7792  -16.8473
            10  C1x C    20.9676  -13.3516
            11  C1x C    19.7092  -12.6525
            12  C1x C    18.5206  -13.3516
            13  C1x C    18.5206  -14.7499
            14  C1b C    18.5906  -17.5465
            15  C1b C    17.4021  -16.9173
            16  N1y N    16.1436  -17.6164
            17  C1x C    14.9550  -16.9173
            18  C1x C    13.7665  -17.6164
            19  C1x C    13.7665  -19.0147
            20  C1x C    14.9550  -19.6439
            21  C1x C    16.1436  -18.9448
            22  O1a O    21.0376  -16.1482
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24    9  22 1
///
ENTRY       D08639                      Drug
NAME        Trimebutine (INN);
            Trimebutina (TN)
FORMULA     C22H29NO5
EXACT_MASS  387.2046
MOL_WEIGHT  387.4694
CLASS       Analgesic
             DG01587  Opioid receptor agonist/antagonist
REMARK      ATC code: A03AA05
            Chemical structure group: DG00031
            Product (DG00031): D01500<JP>
EFFICACY    Antispasmodic, Muscarinic acetylcholine receptor antagonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
INTERACTION  
DBLINKS     CAS: 39133-31-8
            PubChem: 96025322
            LigandBox: D08639
            NIKKAJI: J15.812G
ATOM        28
            1   C8y C    25.3400  -19.0400
            2   C8x C    25.3400  -17.6400
            3   C8y C    26.6000  -16.9400
            4   C8y C    27.7900  -17.6400
            5   C8y C    27.7900  -19.0400
            6   C8x C    26.6000  -19.7400
            7   O2a O    29.0500  -16.9400
            8   C1a C    30.2400  -17.6400
            9   O2a O    26.6000  -15.4700
            10  C1a C    27.7900  -14.7700
            11  O2a O    29.0500  -19.7400
            12  C1a C    29.0500  -21.1400
            13  C7a C    24.1500  -19.7400
            14  O7a O    22.9600  -19.0400
            15  C1b C    21.7000  -19.7400
            16  O6a O    24.1500  -21.1400
            17  C1d C    20.5100  -19.0400
            18  N1c N    19.3200  -19.7400
            19  C1a C    18.0600  -18.9700
            20  C1a C    19.3200  -21.0700
            21  C8y C    20.5100  -17.6400
            22  C1b C    20.5100  -20.4400
            23  C1a C    21.7000  -21.1400
            24  C8x C    21.7700  -16.9400
            25  C8x C    21.7700  -15.5400
            26  C8x C    20.5100  -14.8400
            27  C8x C    19.3200  -15.5400
            28  C8x C    19.3200  -16.9400
BOND        29
            1     1   2 2
            2     2   3 1
            3     4   7 1
            4     3   4 2
            5     7   8 1
            6     5  11 1
            7    11  12 1
            8     4   5 1
            9     1  13 1
            10    3   9 1
            11   13  14 1
            12    5   6 2
            13   14  15 1
            14    9  10 1
            15    6   1 1
            16   13  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21   17  21 1
            22   17  22 1
            23   22  23 1
            24   21  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   21  28 2
///
ENTRY       D08640                      Drug
NAME        Trimecaine (INN);
            Mesidicain;
            Mesocain
FORMULA     C15H24N2O
EXACT_MASS  248.1889
MOL_WEIGHT  248.3639
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Chemical structure group: DG01546
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 616-68-2
            PubChem: 96025323
            LigandBox: D08640
            NIKKAJI: J8.647I
ATOM        18
            1   C8x C    14.4200  -16.1700
            2   C8y C    14.4200  -14.7700
            3   C8x C    15.6100  -14.1400
            4   C8y C    16.8000  -14.7700
            5   C8y C    16.8000  -16.1700
            6   C8y C    15.6100  -16.8700
            7   C1a C    15.6100  -18.2700
            8   C1a C    13.1600  -14.1400
            9   C1a C    18.0600  -14.0700
            10  N1b N    18.0600  -16.8700
            11  C5a C    19.2500  -16.1700
            12  C1b C    20.4400  -16.8700
            13  N1c N    21.7000  -16.1700
            14  C1b C    22.8900  -16.8700
            15  C1a C    24.0800  -16.1700
            16  C1b C    21.7000  -14.7700
            17  C1a C    22.8900  -14.1400
            18  O5a O    19.2500  -14.7700
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 1
            18   11  18 2
///
ENTRY       D08641                      Drug
NAME        Trimecaine hydrochloride;
            Mesocain (TN)
FORMULA     C15H24N2O. HCl
EXACT_MASS  284.1655
MOL_WEIGHT  284.8248
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG01675  Local anesthetic
               DG01673  Amide type local anesthetic
REMARK      Chemical structure group: DG01546
EFFICACY    Anesthetic (local)
INTERACTION  
DBLINKS     CAS: 1027-14-1
            PubChem: 96025324
            LigandBox: D08641
            NIKKAJI: J349.660K
ATOM        19
            1   X   Cl   25.8300  -15.9600
            2   C8x C    12.6700  -16.1700
            3   C8y C    12.6700  -14.7700
            4   C8x C    13.8600  -14.1400
            5   C8y C    15.0500  -14.7700
            6   C8y C    15.0500  -16.1700
            7   C8y C    13.8600  -16.8700
            8   C1a C    13.8600  -18.2700
            9   C1a C    11.4100  -14.1400
            10  C1a C    16.3100  -14.0700
            11  N1b N    16.3100  -16.8700
            12  C5a C    17.5000  -16.1700
            13  C1b C    18.6900  -16.8700
            14  N1c N    20.0200  -16.1700
            15  C1b C    21.2800  -16.8700
            16  C1a C    22.4700  -16.1700
            17  C1b C    20.0200  -14.7700
            18  C1a C    21.2800  -14.1400
            19  O5a O    17.5000  -14.9800
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   14  17 1
            17   17  18 1
            18   12  19 2
///
ENTRY       D08642                      Drug
NAME        Trimetazidine (INN);
            Dilatan (TN)
FORMULA     C14H22N2O3
EXACT_MASS  266.163
MOL_WEIGHT  266.3361
REMARK      ATC code: C01EB15
            Chemical structure group: DG00244
            Product (DG00244): D01606<JP>
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 5011-34-7
            PubChem: 96025325
            LigandBox: D08642
            NIKKAJI: J8.797A
ATOM        19
            1   C8x C    24.2200  -16.8700
            2   C8y C    24.2200  -18.2700
            3   C8y C    25.4100  -18.9700
            4   C8y C    26.6000  -18.2700
            5   C8y C    26.6000  -16.8700
            6   C8x C    25.4100  -16.1700
            7   O2a O    27.8600  -18.9700
            8   C1a C    29.0500  -18.2700
            9   O2a O    25.4100  -20.3700
            10  C1a C    26.6000  -21.0700
            11  O2a O    27.8600  -16.1700
            12  C1a C    27.8600  -14.7700
            13  C1b C    22.9600  -18.9700
            14  N1y N    21.7700  -18.2700
            15  C1x C    21.7700  -16.8700
            16  C1x C    20.5800  -16.1700
            17  N1x N    19.3200  -16.8700
            18  C1x C    19.3200  -18.2700
            19  C1x C    20.5800  -18.9700
BOND        20
            1     2   3 1
            2     4   7 1
            3     3   4 2
            4     7   8 1
            5     5  11 1
            6    11  12 1
            7     2  13 1
            8     4   5 1
            9    13  14 1
            10    3   9 1
            11    5   6 2
            12    9  10 1
            13    6   1 1
            14    1   2 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  14 1
            20   14  15 1
///
ENTRY       D08643                      Drug
NAME        Trimethobenzamide (INN);
            Ametik damla (TN)
FORMULA     C21H28N2O5
EXACT_MASS  388.1998
MOL_WEIGHT  388.4574
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
              DG01783  Benzamide type antiemetic
REMARK      Same as: C07178
            ATC code: R06AA10
            Chemical structure group: DG01671
            Product (DG01671): D02733<US>
            Product (mixture): D10520<JP>
EFFICACY    Anti-emetic
INTERACTION  
DBLINKS     CAS: 138-56-7
            PubChem: 96025326
            ChEBI: 27796
            LigandBox: D08643
            NIKKAJI: J5.636G
ATOM        28
            1   C8y C    19.9500  -18.9700
            2   C8x C    19.9500  -17.5700
            3   C8x C    18.6900  -19.6700
            4   C5a C    21.1400  -19.6700
            5   C8y C    18.6200  -16.8700
            6   C8y C    17.4300  -19.0400
            7   N1b N    22.3300  -18.9700
            8   O5a O    21.1400  -21.0700
            9   C8y C    17.4300  -17.5700
            10  O2a O    18.6200  -15.4700
            11  O2a O    16.2400  -19.7400
            12  C1b C    23.5900  -19.6700
            13  O2a O    16.2400  -16.8700
            14  C1a C    17.4300  -14.7700
            15  C8y C    24.7800  -18.9700
            16  C1a C    14.9800  -17.5700
            17  C8x C    25.9700  -19.6700
            18  C8x C    24.7800  -17.5000
            19  C8x C    27.1600  -18.9700
            20  C8x C    25.9700  -16.8000
            21  C8y C    27.1600  -17.5000
            22  O2a O    28.4200  -16.8000
            23  C1b C    29.6100  -17.5000
            24  C1b C    30.8700  -16.8000
            25  N1c N    32.0600  -17.5000
            26  C1a C    32.0600  -18.9700
            27  C1a C    33.3200  -16.8000
            28  C1a C    15.0500  -19.0400
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    6   9 1
            28   20  21 1
            29   11  28 1
///
ENTRY       D08644                      Drug
NAME        Trimethoprim lactate;
            Wellcoprim (TN)
FORMULA     C14H18N4O3. C3H6O3
EXACT_MASS  380.1696
MOL_WEIGHT  380.3957
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      ATC code: J01EA01
            Chemical structure group: DG00595
            Product (DG00595): D00145<US>
            Product (mixture): D11086<US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 23256-42-0
            PubChem: 96025327
            LigandBox: D08644
            NIKKAJI: J321.184C
ATOM        27
            1   C8y C    20.0900  -18.9700
            2   C1b C    21.2800  -19.6700
            3   C8x C    18.9000  -19.6700
            4   C8x C    20.0900  -17.5700
            5   C8y C    22.4700  -18.9700
            6   C8y C    17.6400  -18.9700
            7   C8y C    18.9000  -16.8700
            8   C8y C    23.7300  -19.6700
            9   C8x C    22.4700  -17.5000
            10  C8y C    17.6400  -17.5700
            11  O2a O    16.4500  -19.6700
            12  O2a O    18.9000  -15.4700
            13  N5x N    24.9200  -18.9700
            14  N1a N    23.7300  -21.0700
            15  N5x N    23.7300  -16.8000
            16  O2a O    16.4500  -16.9400
            17  C1a C    15.2600  -18.9000
            18  C1a C    20.0900  -14.7700
            19  C8y C    24.9200  -17.5000
            20  C1a C    16.4500  -15.4700
            21  N1a N    26.1100  -16.8000
            22  O1a O    30.8700  -17.7800
            23  C1c C    32.0824  -18.4800
            24  C6a C    33.2949  -17.7800
            25  O6a O    34.5073  -18.4800
            26  C1a C    32.0824  -19.8798
            27  O6a O    33.2949  -16.3802
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   19  21 1
            21    7  10 2
            22   15  19 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   23  26 1
            27   24  27 2
///
ENTRY       D08645                      Drug
NAME        Tripelennamine (INN)
FORMULA     C16H21N3
EXACT_MASS  255.1735
MOL_WEIGHT  255.358
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Same as: C07180
            ATC code: D04AA04 R06AC04
            Chemical structure group: DG00383
EFFICACY    Antiallergic, H1 receptor antagonist
COMMENT     Phenbenzamine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 91-81-6
            PubChem: 96025328
            ChEBI: 9741
            LigandBox: D08645
            NIKKAJI: J4.349D
ATOM        19
            1   C8x C    19.3200  -16.9400
            2   C8x C    19.3200  -18.3400
            3   C8x C    20.5800  -19.0400
            4   C8x C    21.7700  -18.3400
            5   C8y C    21.7700  -16.9400
            6   C8x C    20.5800  -16.2400
            7   N5x N    22.9600  -19.0400
            8   C8y C    24.2200  -18.3400
            9   N1c N    24.2200  -16.9400
            10  C1b C    22.9600  -16.2400
            11  C8x C    22.9600  -20.4400
            12  C8x C    24.2200  -21.1400
            13  C8x C    25.4100  -20.4400
            14  C8x C    25.4100  -19.0400
            15  C1b C    25.4100  -16.2400
            16  C1b C    26.6000  -16.8700
            17  N1c N    27.7900  -16.2400
            18  C1a C    28.9800  -16.8700
            19  C1a C    27.7900  -14.7700
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D08646                      Drug
NAME        Triphosadenine (DCF);
            ATP
FORMULA     C10H16N5O13P3
EXACT_MASS  506.9957
MOL_WEIGHT  507.181
REMARK      Same as: C00002
            ATC code: C01EB10
            Chemical structure group: DG00243
            Product (DG00243): D00045<JP/US> D02300<JP>
EFFICACY    Vasodilator
TARGET      ADORA [HSA:134 135 136 140] [KO:K04265 K04266 K04267 K04268]
INTERACTION  
DBLINKS     CAS: 56-65-5
            PubChem: 96025329
            ChEBI: 15422
            PDB-CCD: ATP
            LigandBox: D08646
            NIKKAJI: J10.680A
ATOM        31
            1   N4y N    28.9800  -17.1500
            2   C8y C    30.0300  -17.8500
            3   C1y C    27.7200  -17.5700
            4   C8x C    29.4700  -15.7500
            5   C8y C    31.2900  -16.9400
            6   N5x N    30.1700  -19.2500
            7   O2x O    26.6000  -16.6600
            8   C1y C    27.3000  -18.7600
            9   N5x N    30.9400  -15.7500
            10  C8y C    32.5500  -17.5000
            11  C8x C    31.5000  -19.8800
            12  C1y C    25.4800  -17.5000
            13  C1y C    25.9000  -18.7600
            14  O1a O    28.0700  -19.9500
            15  N5x N    32.6900  -18.9700
            16  N1a N    33.6700  -16.6600
            17  C1b C    24.1500  -17.0800
            18  O1a O    25.4800  -20.0900
            19  O2b O    23.1000  -17.9900
            20  P1b P    21.7000  -17.9900
            21  O2c O    20.3000  -17.9900
            22  O1c O    21.7000  -19.3900
            23  O1c O    21.7000  -16.5900
            24  P1b P    18.9000  -17.9900
            25  O2c O    17.5000  -17.9900
            26  O1c O    18.9000  -19.3900
            27  O1c O    18.9000  -16.5900
            28  P1b P    16.1000  -17.9900
            29  O1c O    16.1000  -19.3900
            30  O1c O    14.7000  -17.9900
            31  O1c O    16.1000  -16.5900
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
///
ENTRY       D08647                      Drug
NAME        Triphosadenine disodium salt;
            Adenosine triphosphate disodium;
            Atenen (TN)
FORMULA     C10H14N5O13P3. 2Na
EXACT_MASS  550.9596
MOL_WEIGHT  551.1447
REMARK      ATC code: C01EB10
            Chemical structure group: DG00243
            Product (DG00243): D00045<JP/US> D02300<JP>
EFFICACY    Vasodilator
TARGET      ADORA [HSA:134 135 136 140] [KO:K04265 K04266 K04267 K04268]
INTERACTION  
DBLINKS     CAS: 987-65-5
            PubChem: 96025330
            LigandBox: D08647
            NIKKAJI: J356.135F J53.503F
ATOM        33
            1   N4y N    34.3003  -19.8101
            2   C8y C    35.3503  -20.5101
            3   C1y C    33.0402  -20.2301
            4   C8x C    34.7903  -18.4101
            5   C8y C    36.6103  -19.6001
            6   N5x N    35.4903  -21.9101
            7   O2x O    31.9202  -19.3201
            8   C1y C    32.6202  -21.4201
            9   N5x N    36.2603  -18.4101
            10  C8y C    37.8703  -20.1601
            11  C8x C    36.8203  -22.5401
            12  C1y C    30.8002  -20.1601
            13  C1y C    31.2202  -21.4201
            14  O1a O    33.3903  -22.6101
            15  N5x N    38.0103  -21.6301
            16  N1a N    38.9903  -19.3201
            17  C1b C    29.4702  -19.7401
            18  O1a O    30.8002  -22.7501
            19  O2b O    28.4201  -20.6501
            20  P1b P    27.0201  -20.6501
            21  O2c O    25.6201  -20.6501
            22  O1c O    27.0201  -22.0501
            23  O1c O    27.0201  -19.2501
            24  P1b P    24.2201  -20.6501
            25  O2c O    22.8201  -20.6501
            26  O1c O    24.2201  -22.0501
            27  O1c O    24.2201  -19.2501
            28  P1b P    21.4201  -20.6501
            29  O1c O    21.4201  -22.0501 #-
            30  O1c O    20.0201  -20.6501 #-
            31  O1c O    21.4201  -19.2501
            32  Z   Na   20.8601  -23.5901 #+
            33  Z   Na   17.5000  -20.6500 #+
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
///
ENTRY       D08648                      Drug
NAME        Triprolidine (INN)
FORMULA     C19H22N2
EXACT_MASS  278.1783
MOL_WEIGHT  278.3914
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AX07
            Chemical structure group: DG01111
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 486-12-4
            PubChem: 96025331
            ChEBI: 84116
            LigandBox: D08648
            NIKKAJI: J6.005D
ATOM        21
            1   C2b C    24.7800  -17.9900
            2   C1b C    23.5200  -17.2900
            3   N1y N    23.5200  -15.8900
            4   C1x C    22.4000  -15.0500
            5   C1x C    22.8200  -13.7200
            6   C1x C    24.2200  -13.7200
            7   C1x C    24.6400  -15.0500
            8   C8x C    21.1400  -20.0900
            9   C8y C    21.1400  -21.4900
            10  C8x C    22.3300  -22.1900
            11  C8x C    23.5200  -21.4900
            12  C8y C    23.5200  -20.0900
            13  C8x C    22.3300  -19.3900
            14  C2c C    24.7800  -19.3900
            15  C8y C    25.9700  -20.0900
            16  C8x C    25.9700  -21.4900
            17  C8x C    27.1600  -22.1900
            18  C8x C    28.4200  -21.4900
            19  C8x C    28.4200  -20.0900
            20  N5x N    27.1600  -19.3900
            21  C1a C    19.8800  -22.1900
BOND        23
            1     3   4 1
            2     8   9 2
            3     9  10 1
            4    10  11 2
            5    11  12 1
            6    12  13 2
            7    13   8 1
            8     4   5 1
            9    12  14 1
            10    5   6 1
            11   14  15 1
            12    6   7 1
            13    7   3 1
            14    2   3 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  15 1
            21    1   2 1
            22    9  21 1
            23   14   1 2
///
ENTRY       D08649                      Drug
NAME        Triptorelin acetate;
            Decapeptyl (TN)
FORMULA     C64H82N18O13. C2H4O2
EXACT_MASS  1370.652
MOL_WEIGHT  1371.5006
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE04
            Chemical structure group: DG00732
            Product (DG00732): D06248<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 140194-24-7
            PubChem: 96025332
            LigandBox: D08649
ATOM        99
            1   O6a O    34.8442  -15.0079
            2   C6a C    36.0582  -14.3070
            3   C1a C    37.2723  -15.0079
            4   O6a O    36.0582  -12.9054
            5   C1y C     4.4770   -8.0462
            6   N1b N    24.9821   -8.8160
            7   C5a C    23.7224   -8.1862
            8   C1c C    22.5326   -8.8160
            9   N1b N    21.3429   -8.1862
            10  C5a C    20.1532   -8.8160
            11  O5a O    20.1532  -10.1457
            12  C1c C    18.9635   -8.1862
            13  N1b N    17.7738   -8.8160
            14  C5a C    16.6541   -8.1862
            15  C1c C    15.3944   -8.8160
            16  C1b C    15.3944  -10.4257
            17  N1b N    14.2047   -8.1862
            18  C5a C    13.0150   -8.8160
            19  O5a O    13.0150  -10.1457
            20  C1b C    22.5326  -10.9855
            21  C8y C    21.3429  -11.6853
            22  O5a O    23.7224   -6.7166
            23  C1c C    26.1718   -8.1862
            24  C5a C    27.2915   -8.8160
            25  N1b N    28.5512   -8.1862
            26  O5a O    27.2915  -10.1457
            27  C1c C    29.7409   -8.8160
            28  C5a C    30.9306   -8.1862
            29  C1b C    29.7409  -10.1457
            30  C1b C    28.5512  -10.8456
            31  C1b C    28.5512  -12.2452
            32  N1b N    27.3615  -12.8751
            33  C2c C    26.1718  -12.2452
            34  N2a N    26.1718  -10.7756
            35  N1a N    24.9821  -12.9450
            36  O5a O    30.9306   -6.7166
            37  N1y N    32.0503   -8.8860
            38  C1y C    33.5200   -8.8860
            39  C1x C    31.7004  -10.1457
            40  C1x C    32.9601  -10.8456
            41  C1x C    34.0099  -10.0058
            42  C1b C    18.9635   -6.5766
            43  C8y C    20.1532   -5.9467
            44  C8x C    21.2730   -6.5766
            45  C8x C    22.5326   -5.9467
            46  C8y C    22.5326   -4.5471
            47  C8x C    21.3429   -3.8472
            48  C8x C    20.1532   -4.5471
            49  O1a O    23.7224   -3.8472
            50  O5a O    16.6541   -6.7166
            51  C1c C    11.8252   -8.1862
            52  N1b N    10.5656   -8.8160
            53  C5a C     9.3758   -8.1862
            54  C1c C     8.2561   -8.8160
            55  C1b C     8.2561  -10.6356
            56  N1b N     7.0664   -8.1862
            57  C5a C     5.7367   -8.8160
            58  O5a O     5.7367  -10.1457
            59  O5a O     9.3758   -6.7166
            60  C8y C     9.3758  -11.3354
            61  N4x N     9.3758  -12.7351
            62  C8x C    10.6355  -13.1550
            63  N5x N    11.5453  -12.1052
            64  C8x C    10.6355  -10.9155
            65  C1x C     3.1474   -8.4661
            66  C1x C     2.3775   -7.2764
            67  C5x C     3.1474   -6.2267
            68  N1x N     4.4770   -6.5766
            69  O5x O     2.6575   -4.9670
            70  C1b C    11.8252   -6.7166
            71  C8y C    13.0150   -6.0867
            72  C8x C    14.0647   -6.7865
            73  N4x N    15.1144   -6.0867
            74  C8y C    14.6946   -4.8270
            75  C8y C    13.4349   -4.8270
            76  C8x C    15.4644   -3.5673
            77  C8x C    14.6946   -2.3076
            78  C8x C    13.4349   -2.3076
            79  C8x C    12.7350   -3.5673
            80  C8y C    19.4534  -13.0850
            81  C8y C    20.9230  -13.0850
            82  C8x C    20.2232  -10.8456
            83  N4x N    19.0335  -11.6853
            84  C8x C    18.7536  -14.2747
            85  C8x C    19.4534  -15.5344
            86  C8x C    20.9230  -15.5344
            87  C8x C    21.6229  -14.2747
            88  C1b C    26.1718   -6.7166
            89  C1c C    27.3615   -5.9467
            90  C1a C    28.6912   -6.6466
            91  C1a C    27.3615   -4.5471
            92  C5a C    34.7097   -8.1862
            93  N1b N    35.8994   -8.8860
            94  O5a O    34.7097   -6.7166
            95  C1b C    37.1591   -8.1862
            96  C5a C    38.3488   -8.8860
            97  N1a N    39.5385   -8.1862
            98  O5a O    38.3488  -10.2857
            99  O1a O    14.1347  -11.1255
BOND        105
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     6   7 1
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 2
            9    10  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  17 1
            14   17  18 1
            15   18  19 2
            16    8  20 1 #Up
            17   20  21 1
            18    7  22 2
            19   23  24 1
            20    6  23 1
            21   24  25 1
            22   24  26 2
            23   25  27 1
            24   27  28 1
            25   27  29 1 #Down
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   33  34 2
            31   33  35 1
            32   28  36 2
            33   28  37 1
            34   37  38 1
            35   37  39 1
            36   39  40 1
            37   40  41 1
            38   38  41 1
            39   12  42 1 #Up
            40   42  43 1
            41   43  44 2
            42   44  45 1
            43   45  46 2
            44   46  47 1
            45   47  48 2
            46   43  48 1
            47   46  49 1
            48   14  50 2
            49   15  16 1 #Down
            50   18  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  56 1
            55   56  57 1
            56   57  58 2
            57   53  59 2
            58   54  55 1 #Down
            59   55  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   60  64 2
            65    5  57 1 #Down
            66    5  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70    5  68 1
            71   67  69 2
            72   51  70 1 #Up
            73   70  71 1
            74   71  72 2
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   71  75 1
            79   74  76 2
            80   76  77 1
            81   77  78 2
            82   78  79 1
            83   75  79 2
            84   80  81 1
            85   81  21 1
            86   82  83 1
            87   80  83 1
            88   80  84 2
            89   84  85 1
            90   85  86 2
            91   86  87 1
            92   81  87 2
            93   21  82 2
            94   23  88 1 #Up
            95   88  89 1
            96   89  90 1
            97   89  91 1
            98   92  93 1
            99   38  92 1 #Down
            100  92  94 2
            101  93  95 1
            102  95  96 1
            103  96  97 1
            104  96  98 2
            105  16  99 1
///
ENTRY       D08650                      Drug
NAME        Troclosene (DCF);
            Dichloroisocyanuric acid;
            Taharsept (TN)
FORMULA     C3HCl2N3O3
EXACT_MASS  196.9395
MOL_WEIGHT  197.9643
EFFICACY    Antiseptic, Disinfectant (topical)
DBLINKS     CAS: 2782-57-2
            PubChem: 96025333
            LigandBox: D08650
            NIKKAJI: J7.912J
ATOM        11
            1   N4y N    25.0751  -18.3782
            2   C8y C    25.0751  -19.7702
            3   N4x N    26.3279  -20.4662
            4   C8y C    27.5112  -19.7702
            5   N4y N    27.5112  -18.3782
            6   C8y C    26.3279  -17.6821
            7   O5x O    26.3279  -16.2901
            8   O5x O    23.8919  -20.4662
            9   X   Cl   23.7519  -17.6121
            10  X   Cl   28.7640  -17.6821
            11  O5x O    28.7640  -20.4662
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     1   9 1
            10    5  10 1
            11    4  11 2
///
ENTRY       D08651                      Drug
NAME        Troclosene sodium;
            Sodium dichloroisocyanurate;
            Klorsept (TN)
FORMULA     C3Cl2N3O3. Na
EXACT_MASS  218.9214
MOL_WEIGHT  219.9462
EFFICACY    Antiseptic, Disinfectant (topical)
COMMENT     veterinary medicine
DBLINKS     CAS: 2893-78-9
            PubChem: 96025334
            LigandBox: D08651
            NIKKAJI: J367.748F
ATOM        12
            1   N4y N    22.8900  -17.9900
            2   C8y C    22.8900  -19.3200
            3   N5x N    24.1500  -20.0200
            4   C8y C    25.3400  -19.3200
            5   N4y N    25.3400  -17.9900
            6   C8y C    24.1500  -17.2900
            7   O5x O    24.1500  -15.8900
            8   O5x O    21.7000  -20.0200
            9   X   Cl   21.4900  -17.2200
            10  X   Cl   26.6000  -17.2900
            11  O1a O    26.6000  -20.0200 #-
            12  Z   Na   29.2600  -19.9500 #+
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     1   9 1
            10    5  10 1
            11    4  11 1
///
ENTRY       D08652                      Drug
NAME        Tromantadine hydrochloride;
            Viru-Merz (TN)
FORMULA     C16H28N2O2. HCl
EXACT_MASS  316.1918
MOL_WEIGHT  316.8667
REMARK      ATC code: D06BB02 J05AC03
            Chemical structure group: DG00405
EFFICACY    Antiviral
COMMENT     Adamantane derivateve
DBLINKS     CAS: 41544-24-5
            PubChem: 96025335
            LigandBox: D08652
            NIKKAJI: J321.820A
ATOM        21
            1   C1z C    21.1400  -17.7100
            2   C1x C    20.0900  -18.3400
            3   C1x C    20.5100  -19.1800
            4   C1x C    22.1900  -18.3400
            5   N1b N    21.1400  -16.5200
            6   C1y C    20.0900  -19.5300
            7   C1y C    20.5100  -20.3000
            8   C1y C    22.1900  -19.5300
            9   C1x C    18.8300  -20.8600
            10  C1x C    21.1400  -20.1600
            11  C1x C    21.7000  -21.4200
            12  C5a C    22.3300  -15.8200
            13  C1b C    23.5200  -16.5200
            14  O2a O    24.7100  -15.8200
            15  C1b C    25.9700  -16.5200
            16  C1b C    27.1600  -15.8200
            17  N1c N    28.3500  -16.5200
            18  C1a C    29.5400  -15.8200
            19  C1a C    28.3500  -17.9200
            20  O5a O    22.3300  -14.4200
            21  X   Cl   31.7800  -21.0000
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1
            14    5  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   12  20 2
///
ENTRY       D08653                      Drug
NAME        Tropatepine hydrochloride;
            Lepticur (TN)
FORMULA     C22H23NS. HCl
EXACT_MASS  369.1318
MOL_WEIGHT  369.9507
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
              DG01745  Anticholinergic antiparkinson agent
REMARK      ATC code: N04AA12
            Chemical structure group: DG00858
EFFICACY    Antiparkinsonian, Muscarinic acetylcholine receptor antagonist
COMMENT     Atropine [CPD:C01479] derivative; Tricyclic compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 27574-25-0
            PubChem: 96025336
            LigandBox: D08653
            NIKKAJI: J262.605E
ATOM        25
            1   X   Cl   27.4851  -17.6694
            2   C1x C    17.2176  -14.7680
            3   C1x C    17.4976  -13.6482
            4   C1y C    18.3374  -14.3481
            5   C1y C    18.6874  -13.2282
            6   N1y N    17.5676  -11.8984
            7   C1x C    20.0872  -14.3481
            8   C1x C    19.8772  -13.2282
            9   C2y C    21.0671  -14.9080
            10  C1a C    16.8676  -10.7086
            11  C2y C    21.0671  -16.3778
            12  C8y C    22.2569  -16.9377
            13  C8y C    22.5369  -18.1976
            14  S2x S    21.6970  -19.2474
            15  C8y C    19.8773  -16.9377
            16  C1x C    20.4372  -19.2474
            17  C8y C    19.5973  -18.1976
            18  C8x C    18.9674  -16.0279
            19  C8x C    17.7075  -16.3778
            20  C8x C    17.3576  -17.7076
            21  C8x C    18.3375  -18.5475
            22  C8x C    23.7967  -18.6175
            23  C8x C    24.7766  -17.7776
            24  C8x C    24.4966  -16.4478
            25  C8x C    23.2368  -16.0978
BOND        28
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     5   6 1
            9     8   9 1
            10    6  10 1
            11   13  14 1
            12   11  15 1
            13   14  16 1
            14   12  13 1
            15   15  17 1
            16   11  12 1
            17   16  17 1
            18   15  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   17  21 2
            23   13  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   12  25 2
            28    9  11 2
///
ENTRY       D08654                      Drug
NAME        Trovafloxacin (INN)
FORMULA     C20H15F3N4O3
EXACT_MASS  416.1096
MOL_WEIGHT  416.3533
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Same as: C07664
            ATC code: J01MA13
            Chemical structure group: DG00625
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 147059-72-1
            PubChem: 96025337
            ChEBI: 9763
            PDB-CCD: TR6
            LigandBox: D08654
            NIKKAJI: J785.495A
ATOM        30
            1   C8y C    25.6900  -16.5200
            2   N4y N    26.8100  -17.2200
            3   C8y C    25.6900  -15.1200
            4   N5x N    24.4300  -17.2200
            5   C8y C    26.8100  -18.6200
            6   C8x C    28.0000  -16.5200
            7   C8y C    26.7400  -14.4200
            8   C8x C    24.4300  -14.4200
            9   C8y C    23.2400  -16.5200
            10  C8y C    28.0700  -19.3200
            11  C8x C    25.6900  -19.3200
            12  C8y C    28.0000  -15.1200
            13  O5x O    26.7400  -13.0200
            14  C8y C    23.2400  -15.1200
            15  N1y N    22.0500  -17.2900
            16  C8x C    28.0700  -20.7900
            17  X   F    29.2600  -18.6200
            18  C8x C    25.6900  -20.7200
            19  C6a C    29.1900  -14.4200
            20  X   F    22.0500  -14.4200
            21  C8y C    26.8100  -21.4200
            22  O6a O    30.3800  -15.1200
            23  O6a O    29.1900  -13.0200
            24  X   F    26.8100  -22.8200
            25  C1x C    20.7200  -16.7300
            26  C1y C    19.8100  -17.8500
            27  C1y C    20.5800  -19.0400
            28  C1x C    22.0500  -18.6900
            29  C1y C    19.1800  -19.0400
            30  N1a N    17.9200  -19.6700
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   26  29 1
            33   29  27 1
            34   29  30 1 #Down
///
ENTRY       D08655                      Drug
NAME        Tubocurarine chloride (INN);
            Tubaine (TN);
            Tubocurarine Chloride (TN)
FORMULA     C37H42N2O6. 2Cl
EXACT_MASS  680.242
MOL_WEIGHT  681.6452
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
             DG01740  Curare alkaloid
REMARK      ATC code: M03AA02
            Chemical structure group: DG00767
EFFICACY    Neuromuscular blocking agent
TARGET      CHRN (neuronal type) [HSA:1135 1136 1137 1138 8973 1139 55584 57053 1141 1142 1143] [KO:K04804 K04805 K04806 K04807 K04808 K04809 K04810 K04811 K04813 K04814 K04815]
INTERACTION  
DBLINKS     CAS: 57-94-3
            PubChem: 96025338
            LigandBox: D08655
            NIKKAJI: J237.605I
ATOM        47
            1   X   Cl   18.3400  -14.2800 #-
            2   C8y C    25.2700  -14.1400
            3   C1y C    24.1500  -14.8400
            4   C8y C    25.2700  -12.8100
            5   C8y C    26.4600  -14.8400
            6   N2y N    22.9600  -14.1400 #+
            7   C1x C    24.1500  -16.1700
            8   C8x C    26.4600  -12.1100
            9   C1x C    24.0800  -12.1100
            10  C8y C    27.6500  -14.1400
            11  C1x C    22.9600  -12.8100
            12  C1a C    21.8400  -13.5100
            13  C8y C    22.9600  -17.2200
            14  C8y C    27.6500  -12.8100
            15  O1a O    28.7700  -14.8400
            16  C8x C    21.8400  -16.5900
            17  C8x C    22.9600  -18.5500
            18  O2a O    28.7700  -12.1100
            19  C8x C    20.6500  -17.2200
            20  C8y C    21.9100  -19.2500
            21  C1a C    29.8900  -12.8100
            22  C8y C    20.6500  -18.5500
            23  O1a O    19.4600  -19.2500
            24  C1a C    21.8400  -14.8400
            25  O2x O    26.4600  -16.1700
            26  N2y N    27.8600  -21.7000 #+
            27  C1y C    26.6700  -21.0000
            28  C1x C    27.8600  -23.1700
            29  C8y C    25.4800  -21.7000
            30  C1x C    28.8400  -20.0900
            31  C1x C    26.6700  -23.8000
            32  C8y C    25.4800  -23.1000
            33  C8x C    24.2900  -21.0700
            34  C8x C    27.5800  -18.6200
            35  C8x C    24.2900  -23.8000
            36  C8y C    23.1000  -21.7000
            37  C8y C    28.8400  -19.3200
            38  C8x C    27.5800  -17.2200
            39  C8y C    23.1000  -23.1000
            40  O2x O    21.9100  -21.0000
            41  C8x C    30.0300  -18.6200
            42  C8y C    28.7700  -16.5200
            43  O2a O    21.9100  -23.8000
            44  C8x C    30.0300  -17.1500
            45  C1a C    20.6500  -23.1700
            46  C1a C    29.7500  -20.8600
            47  X   Cl   29.3300  -23.3800 #-
BOND        51
            1    22  23 1
            2     9  11 1
            3    10  14 1
            4    20  22 1
            5    24   6 1
            6     5  25 1
            7     2   3 1
            8     2   4 2
            9     2   5 1
            10    3   6 1
            11    3   7 1
            12    4   8 1
            13    4   9 1
            14    5  10 2
            15    6  11 1
            16    6  12 1
            17    7  13 1
            18    8  14 2
            19   10  15 1
            20   13  16 2
            21   13  17 1
            22   14  18 1
            23   16  19 1
            24   17  20 2
            25   18  21 1
            26   19  22 2
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1
            31   28  31 1
            32   29  32 2
            33   29  33 1
            34   32  35 1
            35   33  36 2
            36   34  37 2
            37   34  38 1
            38   35  39 2
            39   36  40 1
            40   37  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 2
            44   43  45 1
            45   31  32 1
            46   36  39 1
            47   42  44 1
            48   26  46 1
            49   25  42 1
            50   20  40 1
            51   37  30 1
///
ENTRY       D08656                      Drug
NAME        Aleplasinin (USAN/INN)
FORMULA     C28H27NO3
EXACT_MASS  425.1991
MOL_WEIGHT  425.5189
EFFICACY    Dementia therapeutic agent, Plasminogen activator inhibitor-1 (PAI1) inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      SERPINE1 (PAI1) [HSA:5054] [KO:K03982]
DBLINKS     CAS: 481629-87-2
            PubChem: 96025339
            LigandBox: D08656
ATOM        32
            1   C8y C    14.9331  -15.4220
            2   C8x C    14.9331  -16.8234
            3   C8x C    16.1243  -17.5241
            4   C8y C    17.3855  -16.8234
            5   C8y C    17.3855  -15.4220
            6   C8x C    16.1243  -14.7213
            7   N4y N    18.7169  -17.2438
            8   C8x C    19.5577  -16.1227
            9   C8y C    18.7169  -15.0016
            10  C8y C    13.7419  -14.7213
            11  C8x C    13.7419  -13.3199
            12  C8y C    12.4806  -12.6192
            13  C8x C    11.2895  -13.3199
            14  C8x C    11.2895  -14.7213
            15  C8x C    12.4806  -15.4220
            16  C1a C    12.4634  -11.2179
            17  C5a C    18.7169  -13.6016
            18  C6a C    19.9180  -12.9077
            19  O5a O    17.4748  -12.8848
            20  O6a O    21.1419  -13.6144
            21  O6a O    19.9173  -11.4804
            22  C1b C    18.7169  -18.6438
            23  C8y C    19.8990  -19.3259
            24  C8x C    19.8992  -20.7199
            25  C8x C    21.1118  -21.4197
            26  C8y C    22.3241  -20.7195
            27  C8x C    22.3239  -19.3255
            28  C8x C    21.1113  -18.6257
            29  C1d C    23.5413  -21.4220
            30  C1a C    24.7537  -22.1220
            31  C1a C    24.2413  -20.2095
            32  C1a C    22.8413  -22.6344
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   12  16 1
            19    9  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   18  21 2
            24    7  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
///
ENTRY       D08657                      Drug
NAME        Apricoxib (USAN/INN)
FORMULA     C19H20N2O3S
EXACT_MASS  356.1195
MOL_WEIGHT  356.4387
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
EFFICACY    Anti-inflammatory, COX-2 inhibitor
COMMENT     Coxibs
            Treatment of pain and inflammation, oncology
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 197904-84-0
            PubChem: 96025340
            LigandBox: D08657
ATOM        25
            1   C8y C    26.3200  -23.4500
            2   C1a C    27.7200  -23.4500
            3   C8x C    25.4800  -22.3300
            4   N4y N    24.2200  -22.7500
            5   C8y C    24.2200  -24.1500
            6   C8x C    25.4800  -24.5700
            7   C8y C    20.5800  -20.6500
            8   C8x C    20.5800  -22.0500
            9   C8x C    21.7700  -22.7500
            10  C8y C    22.9600  -22.0500
            11  C8x C    22.9600  -20.6500
            12  C8x C    21.7700  -19.9500
            13  C8x C    20.5800  -24.8500
            14  C8y C    20.5800  -26.2500
            15  C8x C    21.7700  -26.9500
            16  C8x C    22.9600  -26.2500
            17  C8y C    22.9600  -24.8500
            18  C8x C    21.7700  -24.1500
            19  O2a O    19.3200  -26.9500
            20  S4a S    19.3200  -19.9500
            21  O3c O    20.0200  -18.6900
            22  O3c O    18.6200  -21.1400
            23  N1a N    18.1300  -19.2500
            24  C1b C    18.1193  -26.2301
            25  C1a C    16.8954  -26.9100
BOND        27
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17   5 1
            21   14  19 1
            22    7  20 1
            23   20  21 2
            24   20  22 2
            25   20  23 1
            26   19  24 1
            27   24  25 1
///
ENTRY       D08658                      Drug
NAME        Tymazoline hydrochloride;
            Pernazene (TN)
FORMULA     C14H20N2O. HCl
EXACT_MASS  268.1342
MOL_WEIGHT  268.7823
REMARK      ATC code: R01AA13
            Chemical structure group: DG01034
EFFICACY    Vasoconstrictor, Sympathomimetic
DBLINKS     CAS: 28120-03-8
            PubChem: 96025341
            LigandBox: D08658
            NIKKAJI: J262.644F
ATOM        18
            1   X   Cl   26.6297  -18.2412
            2   C8y C    19.3200  -17.0100
            3   C8x C    19.3200  -18.4800
            4   C8x C    20.5800  -19.1800
            5   C8y C    21.7700  -18.4800
            6   C8x C    21.7700  -17.0100
            7   C8y C    20.5800  -16.3100
            8   O2a O    20.5800  -14.9100
            9   C1b C    21.7700  -14.2800
            10  C2y C    22.9600  -14.9100
            11  N1x N    22.9600  -16.3100
            12  C1x C    24.2900  -16.8000
            13  C1x C    25.1300  -15.6800
            14  N2x N    24.2900  -14.4900
            15  C1c C    18.1300  -16.3100
            16  C1a C    16.9400  -17.0100
            17  C1a C    18.1300  -14.9100
            18  C1a C    23.0300  -19.1800
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 2
            15    2  15 1
            16   15  16 1
            17   15  17 1
            18    5  18 1
///
ENTRY       D08659                      Drug
NAME        3,5-Dibromo-L-tyrosine;
            Dibromotyrosine;
            Bromotiren (TN)
FORMULA     C9H9Br2NO3
EXACT_MASS  336.8949
MOL_WEIGHT  338.9807
CLASS       Hormonal agent
             DG01934  Antithyroid agent
REMARK      Same as: C03224
            ATC code: H03BX02
EFFICACY    Antithyroid
INTERACTION  
DBLINKS     CAS: 300-38-9
            PubChem: 96025342
            ChEBI: 28335
            PDB-CCD: DBY
            LigandBox: D08659
            NIKKAJI: J193.705G
ATOM        15
            1   C8y C    18.0954  -15.1849
            2   C8x C    18.0954  -16.6484
            3   C8x C    16.9107  -14.4880
            4   C8y C    16.9107  -17.3453
            5   C8y C    15.6563  -15.1849
            6   C8y C    15.6563  -16.5787
            7   X   Br   16.9107  -18.6694
            8   O1a O    14.4716  -17.3453
            9   X   Br   14.4696  -14.4865
            10  C1b C    19.3424  -14.4900
            11  C1c C    20.5549  -15.1900
            12  C6a C    21.7673  -14.4900
            13  O6a O    22.9797  -15.1900
            14  O6a O    21.7673  -13.0900
            15  N1a N    20.5549  -16.5898
BOND        15
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     6   8 1
            8     5   6 2
            9     5   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   11  15 1 #Up
///
ENTRY       D08660                      Drug
NAME        Ulobetasol (INN);
            Halobetasol
FORMULA     C22H27ClF2O4
EXACT_MASS  428.1566
MOL_WEIGHT  428.8972
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
REMARK      ATC code: D07AC21
            Chemical structure group: DG00421
            Product (DG00421): D04409<US>
            Product (mixture): D11932<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
INTERACTION  
DBLINKS     CAS: 98651-66-2
            PubChem: 96025343
            LigandBox: D08660
ATOM        29
            1   C2x C    18.0324  -15.8634
            2   C5x C    18.0324  -17.2667
            3   C2x C    19.2252  -17.8981
            4   C2y C    20.4180  -17.2667
            5   C1z C    20.4180  -15.8634
            6   C2x C    19.2252  -15.2320
            7   C1y C    21.6107  -17.8981
            8   C1x C    22.7333  -17.2667
            9   C1y C    22.7333  -15.8634
            10  C1z C    21.6107  -15.2320
            11  C1y C    23.9261  -15.2320
            12  C1z C    23.9261  -13.8287
            13  C1x C    22.7333  -13.1973
            14  C1y C    21.6107  -13.8287
            15  X   F    21.6107  -16.5650
            16  X   F    21.6107  -19.3014
            17  C1a C    23.9261  -12.4956
            18  O1a O    20.4180  -13.1973
            19  C1a C    20.4180  -14.5303
            20  O5x O    16.9099  -17.8981
            21  C1x C    26.3509  -15.2320
            22  C1y C    26.3509  -13.8287
            23  C1z C    25.1385  -13.1287
            24  C5a C    25.1191  -11.4432
            25  O5a O    26.4519  -10.7416
            26  C1b C    23.9962  -10.7416
            27  X   Cl   22.8736  -11.4432
            28  O1a O    26.3509  -12.4287
            29  C1a C    27.7032  -13.4664
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   10  15 1 #Down
            18    7  16 1 #Down
            19   12  17 1 #Up
            20   14  18 1 #Up
            21    5  19 1 #Up
            22    2  20 2
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   24  25 2
            28   24  26 1
            29   26  27 1
            30   23  24 1 #Up
            31   23  28 1 #Down
            32   22  29 1 #Up
///
ENTRY       D08661                      Drug
NAME        Unoprostone (INN);
            Rescula (TN)
FORMULA     C22H38O5
EXACT_MASS  382.2719
MOL_WEIGHT  382.5341
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EE02
            Chemical structure group: DG01139
            Product (DG01139): D01452<JP>
EFFICACY    Antiglaucoma, Prostaglandin F receptor agonist
COMMENT     Prostaglandin derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 120373-36-6
            PubChem: 96025344
            LigandBox: D08661
            NIKKAJI: J561.802I
ATOM        27
            1   C1y C    18.9311  -21.5876
            2   C1y C    18.9311  -22.9898
            3   C1y C    17.6691  -21.1669
            4   C1b C    20.3335  -20.1151
            5   C1y C    17.6691  -23.4106
            6   C1b C    20.1231  -23.9715
            7   C1x C    16.8277  -22.2887
            8   O1a O    17.1783  -19.8347
            9   C2b C    21.5254  -20.7462
            10  O1a O    17.2484  -24.7427
            11  C1b C    21.3150  -23.3404
            12  C2b C    22.8576  -20.7462
            13  C5a C    22.5070  -23.9715
            14  C1b C    24.0495  -20.1151
            15  C1b C    23.6989  -23.3404
            16  O5a O    22.5070  -25.3737
            17  C1b C    25.2415  -20.7462
            18  C1b C    24.8909  -23.9715
            19  C1b C    26.4334  -20.0450
            20  C1b C    26.0828  -23.3404
            21  C6a C    27.5553  -20.7462
            22  C1b C    27.2047  -23.9715
            23  O6a O    28.8173  -20.0450
            24  O6a O    27.5554  -22.1485
            25  C1b C    28.3966  -23.3404
            26  C1b C    29.5886  -24.0416
            27  C1a C    30.8506  -23.3404
BOND        27
            1    15  18 1
            2    17  19 1
            3    18  20 1
            4    19  21 1
            5    20  22 1
            6    21  23 1
            7    21  24 2
            8    22  25 1
            9     5   7 1
            10    1   2 1
            11    1   3 1
            12    1   4 1 #Down
            13    2   5 1
            14    2   6 1 #Up
            15    3   7 1
            16    3   8 1 #Down
            17    4   9 1
            18    5  10 1 #Down
            19    6  11 1
            20    9  12 2
            21   11  13 1
            22   12  14 1
            23   13  15 1
            24   13  16 2
            25   25  26 1
            26   14  17 1
            27   26  27 1
///
ENTRY       D08662                      Drug
NAME        Urapidil hydrochloride;
            Ebrantil (TN)
FORMULA     C20H29N5O3. HCl
EXACT_MASS  423.2037
MOL_WEIGHT  423.9369
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG01739  Peripherally-acting antiadrenergic
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C02CA06
            Chemical structure group: DG00257
            Product (DG00257): D01333<JP>
EFFICACY    Antihypertensive, alpha1-Adrenergic receptor antagonist
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 64887-14-5
            PubChem: 96025345
            LigandBox: D08662
ATOM        29
            1   C8x C    16.2400  -21.4200
            2   C8x C    16.2400  -20.0200
            3   C8y C    17.5000  -19.3200
            4   C8y C    18.6900  -20.0200
            5   C8x C    18.6900  -21.4200
            6   C8x C    17.5000  -22.1200
            7   N1y N    19.8800  -19.3200
            8   C1x C    19.8800  -17.9200
            9   C1x C    21.1400  -17.2200
            10  N1y N    22.3300  -17.9200
            11  C1x C    22.3300  -19.3200
            12  C1x C    21.1400  -20.0200
            13  C1b C    23.5200  -17.2200
            14  C1b C    24.7800  -17.9200
            15  C1b C    25.9700  -17.2200
            16  N1b N    27.1600  -17.9200
            17  C8y C    28.4200  -17.2200
            18  C8x C    28.4200  -15.8200
            19  C8y C    29.6100  -15.1200
            20  N4y N    30.8000  -15.8200
            21  C8y C    30.8000  -17.2200
            22  N4y N    29.6100  -17.9200
            23  C1a C    29.6100  -19.3200
            24  O5x O    32.0600  -17.9200
            25  C1a C    32.0600  -15.1200
            26  O5x O    29.6100  -13.7200
            27  O2a O    17.5000  -17.9200
            28  C1a C    16.3100  -17.2200
            29  X   Cl   34.3000  -20.5100
BOND        30
            1    13  14 1
            2     4   7 1
            3    14  15 1
            4     1   2 2
            5    15  16 1
            6     2   3 1
            7    16  17 1
            8     3   4 2
            9     4   5 1
            10    5   6 2
            11    7   8 1
            12    8   9 1
            13   17  18 2
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  17 1
            19    9  10 1
            20   22  23 1
            21   10  11 1
            22   21  24 2
            23   11  12 1
            24   20  25 1
            25   12   7 1
            26   19  26 2
            27    6   1 1
            28    3  27 1
            29   10  13 1
            30   27  28 1
///
ENTRY       D08663                      Drug
NAME        Mersalyl (DCF);
            Mersalyl sodium;
            Salyrgan (TN)
FORMULA     C13H16HgNO6. Na
EXACT_MASS  507.0582
MOL_WEIGHT  505.849
REMARK      ATC code: C03BC01
EFFICACY    Diuretic
COMMENT     mercury compound
DBLINKS     CAS: 492-18-2
            PubChem: 96025346
            NIKKAJI: J182.239J
ATOM        22
            1   C8y C    23.8700  -20.7900
            2   C5a C    23.8700  -19.3900
            3   C8y C    25.1300  -21.4900
            4   C8x C    22.6800  -21.4900
            5   N1b N    25.1300  -18.7600
            6   O5a O    22.6800  -18.6900
            7   C8x C    25.1300  -22.8900
            8   O2a O    26.3200  -20.7900
            9   C8x C    22.6800  -22.9600
            10  C1b C    25.1300  -17.2900
            11  C8x C    23.9400  -23.5900
            12  C1c C    26.3200  -16.5900
            13  O2a O    27.5800  -17.3600
            14  C1b C    26.3200  -15.1900
            15  C1b C    27.5100  -21.4900
            16  C6a C    28.7000  -20.7900
            17  O6a O    29.9600  -21.4900 #-
            18  O6a O    28.7000  -19.3900
            19  C1a C    28.7700  -16.6600
            20  Z   Hg   27.5800  -14.5600
            21  O1a O    27.5800  -13.1600
            22  Z   Na   31.7100  -21.6300 #+
BOND        21
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     7  11 1
            5    10  12 1
            6    12  13 1
            7    12  14 1
            8     9  11 2
            9     8  15 1
            10    1   2 1
            11   15  16 1
            12    1   3 1
            13   16  17 1
            14    1   4 2
            15   16  18 2
            16    2   5 1
            17   13  19 1
            18    2   6 2
            19   14  20 1
            20    3   7 2
            21   20  21 1
///
ENTRY       D08664                      Drug
NAME        Valaciclovir (INN);
            Valacyclovir;
            Valtrex (TN)
FORMULA     C13H20N6O4
EXACT_MASS  324.1546
MOL_WEIGHT  324.3357
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      ATC code: J05AB11
            Chemical structure group: DG00647
            Product (DG00647): D00398<JP/US> D10518<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Active form of prodrug: Aciclovir [DR:D00222]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     CAS: 124832-26-4
            PubChem: 96025347
            PDB-CCD: TXC
            LigandBox: D08664
            NIKKAJI: J480.132F
ATOM        23
            1   N4y N    23.8700  -17.9200
            2   C8y C    25.1300  -17.4300
            3   C8y C    25.1300  -16.0300
            4   N5x N    23.8000  -15.6800
            5   C8x C    23.0300  -16.8000
            6   N5x N    26.3900  -18.1300
            7   C8y C    27.5800  -17.4300
            8   N4x N    27.5800  -16.0300
            9   C8y C    26.3200  -15.3300
            10  O5x O    26.3200  -13.9300
            11  N1a N    28.8400  -18.0600
            12  C1b C    23.8700  -19.3200
            13  O2a O    22.6100  -20.0200
            14  C1b C    21.4200  -19.3200
            15  C1b C    20.1600  -20.0200
            16  O7a O    18.9700  -19.3200
            17  C7a C    17.7519  -20.0101
            18  C1c C    16.5705  -19.3150
            19  C1c C    15.3651  -19.9980
            20  C1a C    14.1939  -19.3091
            21  C1a C    15.4231  -21.4192
            22  O6a O    17.8102  -21.4194
            23  N1a N    16.5819  -17.9200
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   17  22 2
            24   18  23 1 #Down
///
ENTRY       D08665                      Drug
NAME        Valnemulin (INN)
FORMULA     C31H52N2O5S
EXACT_MASS  564.3597
MOL_WEIGHT  564.82
CLASS       Antibacterial
             DG01813  Pleuromutilin
REMARK      Same as: C12066
            Chemical structure group: DG01438
EFFICACY    Antibiotic (veterinary), Protein biosynthesis inhibitor
COMMENT     Veterinary medicine
            Pleuromutilin [CPD:C09169] derivative
TARGET      50S ribosomal subunit
DBLINKS     CAS: 101312-92-9
            PubChem: 96025348
            ChEBI: 29705
            LigandBox: D08665
ATOM        39
            1   C1z C    31.9200  -18.6200
            2   C1y C    30.9400  -19.6000
            3   C1y C    31.9200  -17.2200
            4   C1x C    33.1800  -19.2500
            5   C1x C    31.9200  -20.0200
            6   C1z C    29.5400  -19.6000
            7   C5x C    31.5700  -20.8600
            8   C1y C    30.9400  -16.2400
            9   C1a C    33.1800  -16.6600
            10  C1x C    32.9700  -20.6500
            11  C1x C    30.5900  -20.0200
            12  C1y C    28.5600  -18.6200
            13  C1y C    29.5400  -21.0000
            14  C1a C    28.7000  -20.7900
            15  O5x O    30.9400  -22.1200
            16  C1z C    29.5400  -16.2400
            17  O1a O    31.4300  -14.9100
            18  C1x C    28.5600  -17.2200
            19  O7a O    27.2300  -19.1800
            20  C1a C    29.1200  -22.3300
            21  C2b C    29.8900  -14.8400
            22  C1a C    28.9800  -14.9100
            23  C7a C    26.0400  -18.4800
            24  C2a C    29.5400  -13.5100
            25  C1b C    24.7800  -19.1800
            26  O6a O    26.0400  -17.0800
            27  S2a S    23.5900  -18.4800
            28  C1d C    22.4000  -19.1100
            29  C1b C    21.2100  -18.4100
            30  N1b N    19.9500  -19.1100
            31  C5a C    18.7600  -18.4100
            32  C1c C    17.5700  -19.1100
            33  C1c C    16.3800  -18.4100
            34  C1a C    15.1900  -19.1100
            35  C1a C    21.7000  -20.3700
            36  C1a C    23.1000  -20.3700
            37  O5a O    18.7600  -17.0800
            38  N1a N    17.5700  -20.5100
            39  C1a C    16.3800  -17.0800
BOND        41
            1     6  13 1 #Up
            2     6  14 1 #Down
            3     7  15 2
            4     8  16 1
            5     8  17 1 #Up
            6    12  18 1
            7    12  19 1 #Down
            8    13  20 1
            9    16  21 1 #Up
            10   16  22 1 #Down
            11   19  23 1
            12   21  24 2
            13   23  25 1
            14   23  26 2
            15   25  27 1
            16    7  10 1
            17   11  13 1
            18   16  18 1
            19   27  28 1
            20    1   2 1
            21   28  29 1
            22    1   3 1
            23   29  30 1
            24    1   4 1
            25   30  31 1
            26    1   5 1 #Up
            27   31  32 1
            28    2   6 1
            29   32  33 1
            30    2   7 1
            31   33  34 1
            32    3   8 1
            33   28  35 1
            34    3   9 1 #Down
            35   28  36 1
            36    4  10 1
            37   31  37 2
            38    5  11 1
            39   32  38 1
            40    6  12 1
            41   33  39 1
///
ENTRY       D08666                      Drug
NAME        Valnemulin hydrochloride (BAN);
            Econor (TN)
FORMULA     C31H52N2O5S. HCl
EXACT_MASS  600.3364
MOL_WEIGHT  601.2809
CLASS       Antibacterial
             DG01813  Pleuromutilin
REMARK      Chemical structure group: DG01438
EFFICACY    Antibiotic (veterinary), Protein biosynthesis inhibitor
COMMENT     Veterinary medicine
            Pleuromutilin [CPD:C09169] derivative
TARGET      50S ribosomal subunit
DBLINKS     PubChem: 96025349
            LigandBox: D08666
ATOM        40
            1   C1z C    31.9200  -18.6200
            2   C1y C    30.9400  -19.6000
            3   C1y C    31.9200  -17.2200
            4   C1x C    33.1800  -19.2500
            5   C1x C    31.9200  -20.0200
            6   C1z C    29.4700  -19.6000
            7   C5x C    31.5700  -20.8600
            8   C1y C    30.9400  -16.2400
            9   C1a C    33.1800  -16.6600
            10  C1x C    32.9700  -20.6500
            11  C1x C    30.5900  -20.0200
            12  C1y C    28.4900  -18.6200
            13  C1y C    29.4700  -21.0000
            14  C1a C    28.6300  -20.7900
            15  O5x O    30.9400  -22.1200
            16  C1z C    29.4700  -16.2400
            17  O1a O    31.4300  -14.9100
            18  C1x C    28.4900  -17.2200
            19  O7a O    27.1600  -19.1800
            20  C1a C    29.0500  -22.3300
            21  C2b C    29.8200  -14.8400
            22  C1a C    28.9100  -14.9100
            23  C7a C    25.9700  -18.4800
            24  C2a C    29.4700  -13.5100
            25  C1b C    24.7100  -19.1800
            26  O6a O    25.9700  -17.0800
            27  S2a S    23.5200  -18.4800
            28  C1d C    22.3300  -19.1100
            29  C1b C    21.1400  -18.4100
            30  N1b N    19.8800  -19.1100
            31  C5a C    18.6900  -18.4100
            32  C1c C    17.5000  -19.1100
            33  C1c C    16.3100  -18.4100
            34  C1a C    15.1200  -19.1100
            35  C1a C    21.6300  -20.3700
            36  C1a C    23.0300  -20.3700
            37  O5a O    18.6900  -17.0800
            38  N1a N    17.5000  -20.5100
            39  C1a C    16.3100  -17.0800
            40  X   Cl   22.7500  -14.0000
BOND        41
            1     6  13 1 #Up
            2     6  14 1 #Down
            3     7  15 2
            4     8  16 1
            5     8  17 1 #Up
            6    12  18 1
            7    12  19 1 #Down
            8    13  20 1
            9    16  21 1 #Up
            10   16  22 1 #Down
            11   19  23 1
            12   21  24 2
            13   23  25 1
            14   23  26 2
            15   25  27 1
            16    7  10 1
            17   11  13 1
            18   16  18 1
            19   27  28 1
            20    1   2 1
            21   28  29 1
            22    1   3 1
            23   29  30 1
            24    1   4 1
            25   30  31 1
            26    1   5 1 #Up
            27   31  32 1
            28    2   6 1
            29   32  33 1
            30    2   7 1
            31   33  34 1
            32    3   8 1
            33   28  35 1
            34    3   9 1 #Down
            35   28  36 1
            36    4  10 1
            37   31  37 2
            38    5  11 1
            39   32  38 1
            40    6  12 1
            41   33  39 1
///
ENTRY       D08667                      Drug
NAME        Calcium valproate;
            Valproic acid calcium salt;
            Convulsofin (TN)
FORMULA     (C8H15O2)2. Ca
EXACT_MASS  326.177
MOL_WEIGHT  326.485
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01573  Calcium channel T type blocker
            Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02035  Fatty acid antiepileptic
REMARK      ATC code: N03AG01
            Chemical structure group: DG00849
            Product (DG00849): D00399<US> D00304<US> D00710<JP/US>
EFFICACY    Anticonvulsant
COMMENT     Fatty acid derivative
            Valproic acid is contraindicated in patients with known urea cycle disorders [DS:H00164 H00185 H00186 H00187 H01028 H01032]
TARGET      ABAT [HSA:18] [KO:K13524]
            SSADH [HSA:7915] [KO:K00139]
            GAD [HSA:2571 2572] [KO:K01580]
            CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
INTERACTION  
DBLINKS     CAS: 33433-82-8
            PubChem: 96025350
            LigandBox: D08667
            NIKKAJI: J308.487F
ATOM        21
            1   Z   Ca   27.9300  -26.0400 #2+
            2   C6a C    24.8500  -26.5300
            3   O6a O    26.0400  -27.2300 #-
            4   C1c C    23.6600  -27.2300
            5   O6a O    24.8500  -25.1300
            6   C1b C    22.4700  -26.5300
            7   C1b C    23.6600  -28.6300
            8   C1b C    22.4700  -29.3300
            9   C1a C    22.4700  -30.7300
            10  C1b C    21.2800  -27.2300
            11  C1a C    21.2800  -28.6300
            12  C6a C    31.6400  -26.5300
            13  O6a O    30.4500  -27.2300 #-
            14  C1c C    32.8300  -27.2300
            15  O6a O    31.6400  -25.1300
            16  C1b C    34.0200  -26.5300
            17  C1b C    32.8300  -28.6300
            18  C1b C    34.0200  -29.3300
            19  C1a C    34.0200  -30.7300
            20  C1b C    35.2100  -27.2300
            21  C1a C    35.2100  -28.6300
BOND        18
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     4   6 1
            5     4   7 1
            6     7   8 1
            7     8   9 1
            8     6  10 1
            9    10  11 1
            10   12  13 1
            11   12  14 1
            12   12  15 2
            13   14  16 1
            14   14  17 1
            15   17  18 1
            16   18  19 1
            17   16  20 1
            18   20  21 1
///
ENTRY       D08668                      Drug
NAME        Vardenafil (USAN/INN);
            Levitra (TN)
FORMULA     C23H32N6O4S
EXACT_MASS  488.2206
MOL_WEIGHT  488.603
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BE09
            Chemical structure group: DG00487
            Product (DG00487): D03260<JP/US>
EFFICACY    Vasodilator, Impotence therapy, Phosphodiesterase V inhibitor
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 224785-90-4
            PubChem: 96025351
            ChEBI: 46295
            PDB-CCD: VDN
            LigandBox: D08668
            NIKKAJI: J1.662.658I
ATOM        34
            1   C8y C    25.4100  -18.6900
            2   C8y C    26.6000  -17.9900
            3   C8y C    25.4100  -20.0900
            4   C8x C    24.1500  -17.9900
            5   N4x N    27.7900  -18.6900
            6   N5x N    26.6000  -16.5900
            7   C8x C    24.1500  -20.7900
            8   O2a O    26.6000  -20.7900
            9   C8y C    22.9600  -18.6900
            10  N4y N    29.0500  -17.9900
            11  C8y C    27.7900  -15.8900
            12  C8x C    22.9600  -20.0900
            13  C1b C    27.7900  -20.0900
            14  S4a S    21.7700  -17.9900
            15  C8y C    29.0500  -16.5900
            16  C8y C    30.3800  -18.4100
            17  O5x O    27.7900  -14.4900
            18  C1a C    28.9800  -20.7900
            19  N1y N    20.5800  -18.6900
            20  O3c O    22.7500  -17.0100
            21  O3c O    20.7900  -17.0100
            22  C8y C    30.3800  -16.1700
            23  N5x N    31.2200  -17.2900
            24  C1b C    30.8000  -19.7400
            25  C1x C    20.5800  -20.0900
            26  C1x C    19.3200  -17.9900
            27  C1a C    30.8000  -14.8400
            28  C1b C    32.1300  -20.0200
            29  C1x C    19.3200  -20.7900
            30  C1x C    18.1300  -18.6900
            31  C1a C    32.5500  -21.3500
            32  N1y N    18.1300  -20.0900
            33  C1b C    16.9400  -20.7900
            34  C1a C    15.7500  -20.0900
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   33  34 1
///
ENTRY       D08669                      Drug
NAME        Varenicline (INN)
FORMULA     C13H13N3
EXACT_MASS  211.1109
MOL_WEIGHT  211.2624
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      ATC code: N07BA03
            Chemical structure group: DG00995
            Product (DG00995): D06282<JP/US>
EFFICACY    Smoking cessation adjunct, Selective nicotinic acetylcholine receptor modulator
COMMENT     Nicotine withdrawal
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 249296-44-4
            PubChem: 96025352
            ChEBI: 84500
            PDB-CCD: QMR
            LigandBox: D08669
ATOM        16
            1   C8y C    21.3615  -14.3766
            2   C1y C    20.2443  -13.4688
            3   C1x C    18.9176  -13.8180
            4   N1x N    18.3590  -15.0748
            5   C8y C    21.3615  -15.7731
            6   C1x C    18.9176  -16.2618
            7   C1y C    20.2443  -16.5411
            8   C8x C    22.5484  -16.4015
            9   C8y C    23.7354  -15.7731
            10  C8y C    23.7354  -14.3766
            11  C8x C    22.5484  -13.6783
            12  N5x N    24.9224  -16.4015
            13  C8x C    26.1095  -15.7731
            14  C8x C    26.1095  -14.3766
            15  N5x N    24.9224  -13.6783
            16  C1x C    19.6159  -15.0050
BOND        19
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    9  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    2  16 1
            19    7  16 1
///
ENTRY       D08670                      Drug
NAME        Venlafaxine (INN);
            Efectin (TN)
FORMULA     C17H27NO2
EXACT_MASS  277.2042
MOL_WEIGHT  277.4018
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07187
            ATC code: N06AX16
            Chemical structure group: DG00959
            Product (DG00959): D00821<JP/US> D12403<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 93413-69-5
            PubChem: 96025353
            ChEBI: 9943
            LigandBox: D08670
ATOM        20
            1   C8x C    25.1300  -22.1900
            2   C8y C    25.1300  -23.5900
            3   C8x C    26.3900  -24.2900
            4   C8x C    27.5800  -23.5900
            5   C8y C    27.5800  -22.1900
            6   C8x C    26.3900  -21.4900
            7   C1x C    30.0300  -23.5900
            8   C1z C    30.0300  -22.1900
            9   C1c C    28.7700  -21.4900
            10  C1x C    31.2200  -24.2900
            11  C1x C    32.4100  -23.5900
            12  C1x C    32.4100  -22.1900
            13  C1x C    31.2200  -21.4900
            14  O2a O    23.9400  -24.2900
            15  C1a C    22.7500  -23.5900
            16  C1b C    28.7700  -20.0900
            17  O1a O    30.0300  -20.7900
            18  N1c N    27.5800  -19.3900
            19  C1a C    26.3900  -20.0900
            20  C1a C    27.5800  -17.9900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17    9  16 1
            18    8  17 1
            19   16  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       D08671                      Drug
NAME        Vetrabutine (INN);
            Monzal (TN)
FORMULA     C20H27NO2
EXACT_MASS  313.2042
MOL_WEIGHT  313.4339
EFFICACY    Uterorelaxant
DBLINKS     CAS: 3735-45-3
            PubChem: 96025354
            ChEBI: 177576
            LigandBox: D08671
            NIKKAJI: J8.231G
ATOM        23
            1   C8y C    16.7912  -16.5127
            2   C8x C    15.6017  -15.8130
            3   C8y C    14.4122  -16.5127
            4   C8y C    14.4122  -17.9121
            5   C8x C    15.6017  -18.6118
            6   C8x C    16.7912  -17.9121
            7   O2a O    13.2227  -15.8130
            8   O2a O    13.2227  -18.6118
            9   C1a C    11.9633  -17.9121
            10  C1a C    11.9633  -16.5127
            11  C1c C    18.0031  -15.8130
            12  C1b C    19.2150  -16.5127
            13  C1b C    20.4269  -15.8130
            14  C1b C    21.6388  -16.5127
            15  C8y C    22.8508  -15.8130
            16  C8x C    24.0833  -16.5249
            17  C8x C    25.2954  -15.8254
            18  C8x C    25.2956  -14.4260
            19  C8x C    24.0631  -13.7141
            20  C8x C    22.8510  -14.4136
            21  N1c N    18.0031  -14.4138
            22  C1a C    16.7744  -13.7043
            23  C1a C    19.1981  -13.7237
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    7  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   11  21 1
            23   21  22 1
            24   21  23 1
///
ENTRY       D08672                      Drug
NAME        Vetrabutine hydrochloride;
            Monzaldon (TN)
FORMULA     C20H27NO2. HCl
EXACT_MASS  349.1809
MOL_WEIGHT  349.8948
EFFICACY    Uterorelaxant
DBLINKS     CAS: 5974-09-4
            PubChem: 96025355
            LigandBox: D08672
            NIKKAJI: J231.206I
ATOM        24
            1   C8y C    22.3300  -18.2700
            2   C8x C    21.1400  -17.5700
            3   C8y C    19.9500  -18.2700
            4   C8y C    19.9500  -19.6700
            5   C8x C    21.1400  -20.3700
            6   C8x C    22.3300  -19.6700
            7   O2a O    18.7600  -17.5700
            8   O2a O    18.7600  -20.3700
            9   C1a C    17.5000  -19.6700
            10  C1a C    17.5000  -18.2700
            11  N1c N    23.5200  -17.5700
            12  C1b C    24.7800  -18.2700
            13  C1b C    25.9700  -17.5700
            14  C1b C    27.1600  -18.2700
            15  C8y C    28.3500  -17.5700
            16  C8x C    29.6100  -18.2700
            17  C8x C    30.8000  -17.5700
            18  C8x C    30.8000  -16.1700
            19  C8x C    29.6100  -15.4700
            20  C8x C    28.3500  -16.1700
            21  C1c C    23.5200  -16.1700
            22  C1a C    22.3300  -15.4700
            23  C1a C    24.7100  -15.4700
            24  X   Cl   29.5400  -20.6500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    7  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   11  21 1
            23   21  22 1
            24   21  23 1
///
ENTRY       D08673                      Drug
NAME        Viloxazine (INN)
FORMULA     C13H19NO3
EXACT_MASS  237.1365
MOL_WEIGHT  237.2949
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03187  UGT2B15 substrate
REMARK      ATC code: N06AX09
            Chemical structure group: DG00956
            Product (DG00956): D02572<US>
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], UGT1A9 [HSA:54600], UGT2B15 [HSA:7366]
INTERACTION  
DBLINKS     CAS: 46817-91-8
            PubChem: 96025356
            LigandBox: D08673
            NIKKAJI: J16.881E
ATOM        17
            1   C8x C    19.8800  -17.5700
            2   C8x C    19.8800  -16.1700
            3   C8x C    21.0700  -15.4700
            4   C8y C    22.3300  -16.1700
            5   C8y C    22.3300  -17.5700
            6   C8x C    21.0700  -18.2700
            7   O2a O    23.5200  -18.2700
            8   C1b C    24.7800  -17.5700
            9   C1y C    25.9700  -18.2700
            10  O2a O    23.5200  -15.4700
            11  C1b C    24.7800  -16.1700
            12  C1a C    25.9700  -15.4700
            13  O2x O    27.1600  -17.5700
            14  C1x C    28.4200  -18.2700
            15  C1x C    28.4200  -19.6700
            16  N1x N    27.1600  -20.3700
            17  C1x C    25.9700  -19.6700
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    9  17 1
///
ENTRY       D08674                      Drug
NAME        Viminol 4-hydroxybenzoate;
            Dividol (TN)
FORMULA     C28H35ClN2O3
EXACT_MASS  482.2336
MOL_WEIGHT  483.0421
REMARK      ATC code: N02BG05
            Chemical structure group: DG00829
EFFICACY    Analgesic, Antipyretic
DBLINKS     CAS: 21466-60-4
            PubChem: 96025357
            ChEBI: 177473
            LigandBox: D08674
ATOM        34
            1   N4y N    20.6354  -17.6366
            2   C8x C    19.5198  -18.4733
            3   C8x C    19.9382  -19.7982
            4   C8x C    21.3328  -19.7982
            5   C8y C    21.8208  -18.4733
            6   C1c C    23.0064  -17.7761
            7   C1b C    24.1916  -18.4733
            8   N1c N    25.3770  -17.7761
            9   C1c C    26.5623  -18.4733
            10  C1b C    27.8175  -17.7761
            11  C1a C    29.0028  -18.4733
            12  O7a O    23.0062  -16.3815
            13  C1c C    25.3770  -16.3815
            14  C1b C    26.5623  -15.6842
            15  C1a C    27.7478  -16.3815
            16  C1a C    26.5623  -19.8679
            17  C1a C    24.1219  -15.6842
            18  C7a C    21.7985  -15.6842
            19  C8y C    21.7985  -14.2896
            20  C8x C    23.0228  -13.5826
            21  C8x C    23.0227  -12.1880
            22  C8y C    21.8149  -11.4909
            23  C8x C    20.5905  -12.1979
            24  C8x C    20.5907  -13.5925
            25  O1a O    21.8148  -10.1059
            26  O6a O    20.6076  -16.3719
            27  C1b C    19.5672  -16.4512
            28  C8y C    18.1726  -16.4512
            29  C8x C    17.4812  -15.2532
            30  C8x C    16.0866  -15.2531
            31  C8x C    15.3891  -16.4606
            32  C8x C    16.0806  -17.6587
            33  C8y C    17.4752  -17.6589
            34  X   Cl   18.1683  -18.8593
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  12 1
            13    8  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 1
            17   13  17 1
            18   12  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   18  26 2
            28    1  27 1
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   33  34 1
///
ENTRY       D08675                      Drug
NAME        Vinblastine (INN);
            Vinblastina (TN)
FORMULA     C46H58N4O9
EXACT_MASS  810.4204
MOL_WEIGHT  810.9741
SOURCE      Catharanthus roseus [TAX:4058]
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07201
            ATC code: L01CA01
            Chemical structure group: DG00689
            Product (DG00689): D01068<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 865-21-4
            PubChem: 96025358
            ChEBI: 27375
            LigandBox: D08675
            NIKKAJI: J10.131A
ATOM        59
            1   C1z C    19.1800  -16.6600
            2   C8y C    18.0600  -15.8900
            3   C1x C    20.4400  -15.8900
            4   C7a C    18.8300  -17.9200
            5   C8y C    18.0600  -14.4900
            6   N4x N    16.9400  -16.5200
            7   C1y C    20.4400  -14.6300
            8   O7a O    17.3600  -18.4100
            9   O6a O    19.6700  -18.9700
            10  C8y C    15.7500  -14.4900
            11  C1x C    17.2900  -13.3700
            12  C8y C    15.7500  -15.8900
            13  C1x C    19.3200  -14.0000
            14  C1a C    16.5200  -19.8100
            15  C8x C    14.5600  -13.8600
            16  C1x C    18.0600  -12.3900
            17  C8x C    14.5600  -16.5200
            18  N1y N    19.3200  -12.7400
            19  C8x C    13.5100  -14.4900
            20  C8x C    13.5100  -15.8900
            21  C1x C    20.4400  -11.9700
            22  C1z C    21.5600  -12.6000
            23  C1x C    21.5600  -13.7900
            24  O1a O    22.8200  -11.9000
            25  C1b C    22.7500  -13.3000
            26  C1a C    22.7500  -14.7000
            27  C1z C    26.7400  -18.8300
            28  C1y C    27.8600  -18.1300
            29  C1y C    26.7400  -20.0900
            30  C1x C    25.9000  -17.7100
            31  C1z C    28.9800  -18.8300
            32  N1y N    27.8600  -16.8000
            33  C1z C    27.8600  -20.7900
            34  N1y N    25.6200  -20.7900
            35  C8y C    24.5000  -20.0900
            36  C1x C    26.5300  -16.8000
            37  C1y C    28.9800  -20.0900
            38  C2x C    30.1700  -18.1300
            39  C1b C    30.1000  -19.4600
            40  C1x C    28.9800  -16.1700
            41  C7a C    28.7700  -21.9100
            42  O1a O    27.3700  -22.6800
            43  C1a C    25.6200  -22.1200
            44  O7a O    32.3400  -21.4200
            45  C2x C    30.1700  -16.8000
            46  C1a C    31.2200  -18.8300
            47  O7a O    28.7700  -23.2400
            48  O6a O    30.1000  -21.4200
            49  C1a C    29.9600  -23.9400
            50  C1a C    34.7900  -21.4200
            51  C7a C    33.5300  -20.7200
            52  O6a O    33.5300  -19.3200
            53  C8y C    24.5000  -18.8300
            54  C8x C    23.3800  -18.2000
            55  C8x C    23.3800  -20.7900
            56  C8y C    22.2600  -18.8300
            57  C8y C    22.2600  -20.1600
            58  O2a O    21.1400  -20.7900
            59  C1a C    20.0200  -20.1600
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    7  23 1
            14    8  14 1
            15   10  15 1
            16   11  16 1
            17   12  17 1
            18   18  13 1 #Down
            19   15  19 2
            20   17  20 2
            21   18  21 1
            22   10  12 2
            23   16  18 1
            24   22  21 1
            25   19  20 1
            26   22  23 1
            27   22  24 1 #Up
            28   22  25 1 #Down
            29   25  26 1
            30   27  28 1
            31   27  29 1
            32   27  30 1 #Up
            33   28  31 1
            34   28  32 1
            35   29  33 1
            36   29  34 1
            37   30  36 1
            38   31  37 1
            39   31  38 1
            40   31  39 1 #Down
            41   32  40 1
            42   33  41 1 #Down
            43   33  42 1 #Up
            44   34  43 1
            45   37  44 1 #Up
            46   38  45 2
            47   39  46 1
            48   41  47 1
            49   32  36 1
            50   33  37 1
            51   34  35 1
            52   40  45 1
            53   41  48 2
            54   47  49 1
            55   50  51 1
            56   44  51 1
            57   51  52 2
            58   53  54 1
            59   35  55 1
            60   54  56 2
            61   55  57 2
            62   57  58 1
            63   58  59 1
            64   56  57 1
            65   53  27 1
            66   53  35 2
            67    1  56 1 #Down
///
ENTRY       D08676                      Drug
NAME        Vinburnine (INN);
            Cervoxan (TN)
FORMULA     C19H22N2O
EXACT_MASS  294.1732
MOL_WEIGHT  294.3908
CLASS       Cardiovascular agent
             DG03055  Vinca alkaloid, vasodilator
REMARK      Same as: C09149
            ATC code: C04AX17
EFFICACY    Vasodilator (cerebral)
COMMENT     Vinca alkaloid
INTERACTION  
DBLINKS     CAS: 4880-88-0
            PubChem: 96025359
            ChEBI: 4740
            LigandBox: D08676
            NIKKAJI: J12.783C
ATOM        22
            1   C1y C    25.5500  -17.2200
            2   C8y C    24.2200  -17.4300
            3   C1z C    26.3900  -18.3400
            4   N1y N    26.1100  -15.9600
            5   N4y N    23.4500  -18.6200
            6   C8y C    23.2400  -16.3100
            7   C1x C    25.9000  -19.6000
            8   C1x C    27.7900  -18.1300
            9   C1b C    27.2300  -19.4600
            10  C1x C    25.2700  -14.8400
            11  C1x C    27.4400  -15.7500
            12  C8y C    22.0500  -18.3400
            13  C5x C    24.5000  -19.7400
            14  C8y C    22.0500  -16.9400
            15  C1x C    23.8700  -15.0500
            16  C1x C    28.2800  -16.8700
            17  C1a C    28.7000  -19.2500
            18  C8x C    20.8600  -19.0400
            19  O5x O    23.9400  -21.0700
            20  C8x C    20.8600  -16.2400
            21  C8x C    19.6700  -18.3400
            22  C8x C    19.6000  -16.9400
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   18  21 2
            21   20  22 2
            22    7  13 1
            23   10  15 1
            24   11  16 1
            25   12  14 2
            26   21  22 1
///
ENTRY       D08677                      Drug
NAME        Vincamine (INN);
            Cetal retard (TN)
FORMULA     C21H26N2O3
EXACT_MASS  354.1943
MOL_WEIGHT  354.4427
CLASS       Cardiovascular agent
             DG03055  Vinca alkaloid, vasodilator
REMARK      Same as: C09251
            ATC code: C04AX07
            Chemical structure group: DG00286
EFFICACY    Vasodilator (cerebral)
COMMENT     Vinca alkaloid
INTERACTION  
DBLINKS     CAS: 1617-90-9
            PubChem: 96025360
            ChEBI: 9985
            LigandBox: D08677
            NIKKAJI: J7.533G
ATOM        26
            1   C8x C    19.6700  -15.6100
            2   C8x C    19.6700  -17.0100
            3   C8x C    20.8600  -17.7100
            4   C8x C    20.8600  -14.9800
            5   C8y C    22.0500  -15.6800
            6   C8y C    22.0500  -17.0800
            7   C8y C    23.4500  -15.1200
            8   C1x C    24.1500  -13.8600
            9   C1x C    25.4800  -13.6500
            10  C1z C    24.6400  -18.5500
            11  C1x C    25.9700  -18.4100
            12  C1y C    25.7600  -16.0300
            13  C1z C    26.5300  -17.1500
            14  C1x C    27.9300  -17.0100
            15  C1x C    28.4900  -15.7500
            16  C1x C    27.6500  -14.7000
            17  N1y N    26.3200  -14.8400
            18  C1b C    27.3700  -18.2700
            19  C1a C    28.7000  -18.1300
            20  N4y N    23.8000  -17.5700
            21  C8y C    24.3600  -16.2400
            22  C7a C    24.0800  -19.8100
            23  O6a O    22.7500  -20.0200
            24  O7a O    25.0600  -20.7900
            25  O1a O    23.2400  -18.5500
            26  C1a C    24.7100  -22.1900
BOND        30
            1     5   6 2
            2    21   7 2
            3     7   5 1
            4    17   9 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 1
            10   17  12 1
            11    8   7 1
            12   13  18 1 #Down
            13    8   9 1
            14   18  19 1
            15   20  10 1
            16    1   2 1
            17    6  20 1
            18    2   3 2
            19   20  21 1
            20    3   6 1
            21   10  22 1 #Down
            22    5   4 1
            23   22  23 2
            24   10  11 1
            25   11  13 1
            26   22  24 1
            27   12  21 1
            28    4   1 2
            29   10  25 1 #Up
            30   24  26 1
///
ENTRY       D08678                      Drug
NAME        Vincamine hydrochloride;
            Vadicate (TN)
FORMULA     C21H26N2O3. HCl
EXACT_MASS  390.171
MOL_WEIGHT  390.9037
CLASS       Cardiovascular agent
             DG03055  Vinca alkaloid, vasodilator
REMARK      ATC code: C04AX07
            Chemical structure group: DG00286
EFFICACY    Vasodilator (cerebral)
COMMENT     Vinca alkaloid
INTERACTION  
DBLINKS     CAS: 10592-03-7
            PubChem: 96025361
            LigandBox: D08678
            NIKKAJI: J369.072E
ATOM        27
            1   C8x C    19.6000  -15.6100
            2   C8x C    19.6000  -17.0100
            3   C8x C    20.7900  -17.7100
            4   C8x C    20.7900  -14.9800
            5   C8y C    21.9800  -15.6800
            6   C8y C    21.9800  -17.0800
            7   C8y C    23.3800  -15.1200
            8   C1x C    24.0800  -13.8600
            9   C1x C    25.4100  -13.6500
            10  C1z C    24.5700  -18.5500
            11  C1x C    25.9000  -18.4100
            12  C1y C    25.6900  -16.0300
            13  C1z C    26.4600  -17.1500
            14  C1x C    27.8600  -17.0100
            15  C1x C    28.4200  -15.7500
            16  C1x C    27.5800  -14.7000
            17  N1y N    26.2500  -14.8400
            18  C1b C    27.3000  -18.2700
            19  C1a C    28.7000  -18.1300
            20  N4y N    23.7300  -17.5700
            21  C8y C    24.2900  -16.2400
            22  C7a C    24.0100  -19.8100
            23  O6a O    22.6800  -20.0200
            24  O7a O    24.9900  -20.7900
            25  O1a O    23.1700  -18.5500
            26  C1a C    24.6400  -22.1900
            27  X   Cl   28.8400  -21.0000
BOND        30
            1     5   6 2
            2    21   7 2
            3     7   5 1
            4    17   9 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 1
            10   17  12 1
            11    8   7 1
            12   13  18 1 #Down
            13    8   9 1
            14   18  19 1
            15   20  10 1
            16    1   2 1
            17    6  20 1
            18    2   3 2
            19   20  21 1
            20    3   6 1
            21   10  22 1 #Down
            22    5   4 1
            23   22  23 2
            24   10  11 1
            25   11  13 1
            26   22  24 1
            27   12  21 1
            28    4   1 2
            29   10  25 1 #Up
            30   24  26 1
///
ENTRY       D08679                      Drug
NAME        Vincristine (INN);
            Tecnocris (TN)
FORMULA     C46H56N4O10
EXACT_MASS  824.3996
MOL_WEIGHT  824.9576
SOURCE      Catharanthus roseus (Vinca rosea) [TAX:4058]
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C07204
            ATC code: L01CA02
            Chemical structure group: DG00690
            Product (DG00690): D02197<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Vinca alkaloid from Catharanthus roseus (Madagascar periwinkle)
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 57-22-7
            PubChem: 96025362
            ChEBI: 28445
            LigandBox: D08679
            NIKKAJI: J10.132J
ATOM        60
            1   C1z C    27.1600  -19.2500
            2   C1y C    28.2800  -18.5500
            3   C1y C    27.1600  -20.5100
            4   C8y C    24.9200  -19.2500
            5   C1x C    26.3200  -18.1300
            6   C1z C    29.4000  -19.2500
            7   N1y N    28.2800  -17.2200
            8   C1z C    28.2800  -21.2100
            9   N1y N    26.0400  -21.2100
            10  C8y C    24.9200  -20.5100
            11  C8x C    23.8000  -18.5500
            12  C1x C    26.9500  -17.2200
            13  C1y C    29.4000  -20.5100
            14  C2x C    30.5900  -18.5500
            15  C1b C    30.5200  -19.8800
            16  C1x C    29.4000  -16.5900
            17  C7a C    29.1900  -22.3300
            18  O1a O    27.7900  -23.1000
            19  C4a C    25.4100  -22.2600
            20  C8x C    23.8000  -21.2100
            21  C8y C    22.6800  -19.2500
            22  O7a O    31.8500  -21.4200
            23  C2x C    30.5900  -17.2200
            24  C1a C    31.6400  -19.2500
            25  O7a O    29.1900  -23.6600
            26  C8y C    22.6800  -20.5100
            27  C1z C    20.1600  -16.8700
            28  C7a C    33.1800  -21.4200
            29  C1a C    28.0000  -24.3600
            30  O2a O    21.5600  -21.1400
            31  C8y C    19.0400  -16.1000
            32  C1x C    21.4200  -16.1000
            33  C7a C    19.8100  -18.1300
            34  C1a C    33.8100  -20.3000
            35  O6a O    33.8100  -22.5400
            36  C1a C    20.4400  -20.5100
            37  C8y C    19.0400  -14.7700
            38  N4x N    17.9200  -16.7300
            39  C1y C    21.4200  -14.8400
            40  O7a O    18.3400  -18.6200
            41  O6a O    20.6500  -19.1800
            42  C8y C    16.7300  -14.7700
            43  C1x C    18.3400  -13.6500
            44  C8y C    16.7300  -16.1000
            45  C1x C    20.3000  -14.2100
            46  C1x C    22.6100  -14.0000
            47  C1a C    17.5000  -20.0200
            48  C8x C    15.6100  -14.0700
            49  C1x C    19.1100  -12.6700
            50  C8x C    15.6100  -16.7300
            51  N1y N    20.3000  -12.9500
            52  C1z C    22.5400  -12.8800
            53  C8x C    14.4900  -14.7700
            54  C8x C    14.4900  -16.1000
            55  C1x C    21.4200  -12.1800
            56  C1b C    24.0800  -13.3700
            57  O1a O    23.3800  -11.5500
            58  C1a C    25.1300  -12.7400
            59  O6a O    30.5200  -21.8400
            60  O4a O    24.0100  -22.2600
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   20  26 2
            26   27  21 1 #Down
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 2
            35   30  36 1
            36   31  37 2
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   37  42 1
            42   37  43 1
            43   38  44 1
            44   39  45 1 #Down
            45   39  46 1
            46   40  47 1
            47   42  48 1
            48   43  49 1
            49   44  50 1
            50   51  45 1 #Down
            51   46  52 1
            52   48  53 2
            53   50  54 2
            54   51  55 1
            55   52  56 1 #Down
            56   52  57 1 #Up
            57   56  58 1
            58    7  12 1
            59    8  13 1
            60    9  10 1
            61   16  23 1
            62   21  26 1
            63   42  44 2
            64   49  51 1
            65   52  55 1
            66   53  54 1
            67   17  59 2
            68   19  60 2
///
ENTRY       D08680                      Drug
NAME        Vinorelbine (INN);
            Navelbine (TN)
FORMULA     C45H54N4O8
EXACT_MASS  778.3942
MOL_WEIGHT  778.9323
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01CA04
            Chemical structure group: DG00692
            Product (DG00692): D01935<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Semisynthetic vinblastine derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 71486-22-1
            PubChem: 96025363
            ChEBI: 480999
            LigandBox: D08680
            NIKKAJI: J328.171J
ATOM        57
            1   C1z C    27.0900  -27.5100
            2   C8y C    25.9700  -26.7400
            3   C1x C    28.3500  -26.7400
            4   C7a C    26.7400  -28.7700
            5   C8y C    25.9700  -25.3400
            6   N4x N    24.8500  -27.3700
            7   C1y C    28.3500  -25.4800
            8   O7a O    25.2700  -29.2600
            9   O6a O    27.5800  -29.8200
            10  C8y C    23.6600  -25.3400
            11  C8y C    23.6600  -26.7400
            12  C1x C    27.2300  -24.8500
            13  C1a C    24.4300  -30.6600
            14  C8x C    22.4700  -24.7100
            15  C8x C    22.4700  -27.3700
            16  N1y N    27.2300  -23.5900
            17  C8x C    21.4200  -25.3400
            18  C8x C    21.4200  -26.7400
            19  C1x C    28.3500  -22.8200
            20  C2y C    29.4700  -23.4500
            21  C2x C    29.4700  -24.6400
            22  C1b C    30.7300  -22.7500
            23  C1a C    31.9200  -23.4500
            24  C1x C    25.9700  -23.9400
            25  C1z C    34.6500  -29.6800
            26  C1y C    35.7700  -28.9800
            27  C1y C    34.6500  -30.9400
            28  C1x C    33.8100  -28.5600
            29  C1z C    36.8900  -29.6800
            30  N1y N    35.7700  -27.6500
            31  C1z C    35.7700  -31.6400
            32  N1y N    33.5300  -31.6400
            33  C8y C    32.4100  -30.9400
            34  C1x C    34.4400  -27.6500
            35  C1y C    36.8900  -30.9400
            36  C2x C    38.0800  -28.9800
            37  C1b C    38.0100  -30.3100
            38  C1x C    36.8900  -27.0200
            39  C7a C    36.6800  -32.7600
            40  O1a O    35.2800  -33.5300
            41  C1a C    33.5300  -32.9700
            42  O7a O    40.2500  -32.2700
            43  C2x C    38.0800  -27.6500
            44  C1a C    39.1300  -29.6800
            45  O7a O    36.6800  -34.0900
            46  O6a O    38.0100  -32.2700
            47  C1a C    37.8700  -34.7900
            48  C1a C    42.7000  -32.2700
            49  C7a C    41.4400  -31.5700
            50  O6a O    41.4400  -30.1700
            51  C8y C    32.4100  -29.6800
            52  C8x C    31.2900  -29.0500
            53  C8x C    31.2900  -31.6400
            54  C8y C    30.1700  -29.6800
            55  C8y C    30.1700  -31.0100
            56  O2a O    29.0500  -31.6400
            57  C1a C    27.9300  -31.0100
BOND        65
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  21 1
            13    8  13 1
            14   10  14 1
            15   11  15 1
            16   16  12 1
            17   14  17 2
            18   15  18 2
            19   16  19 1
            20   10  11 2
            21   20  19 1
            22   17  18 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26    5  24 1
            27   16  24 1 #Up
            28   25  26 1
            29   25  27 1
            30   25  28 1 #Up
            31   26  29 1
            32   26  30 1
            33   27  31 1
            34   27  32 1
            35   28  34 1
            36   29  35 1
            37   29  36 1
            38   29  37 1 #Down
            39   30  38 1
            40   31  39 1 #Down
            41   31  40 1 #Up
            42   32  41 1
            43   35  42 1 #Up
            44   36  43 2
            45   37  44 1
            46   39  45 1
            47   30  34 1
            48   31  35 1
            49   32  33 1
            50   38  43 1
            51   39  46 2
            52   45  47 1
            53   48  49 1
            54   42  49 1
            55   49  50 2
            56   51  52 1
            57   33  53 1
            58   52  54 2
            59   53  55 2
            60   55  56 1
            61   56  57 1
            62   54  55 1
            63   51  25 1
            64   51  33 2
            65    1  54 1 #Down
///
ENTRY       D08681                      Drug
NAME        Vonicog alfa (USAN);
            Vonicog alfa (genetical recombination) (JAN);
            Von willebrand factor;
            Wilfactin (TN);
            Vonvendi (TN)
FORMULA     C9712H15373N2737O3032S210
EXACT_MASS  225574.4238
MOL_WEIGHT  225723.1487
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD10
            Product: D08681<JP>
EFFICACY    Anticoagulant, Hemostatic, Replenisher (von Willebrand factor)
COMMENT     recombinant von Willebrand factor (vWF) [HSA:7450] [KO:K03900]
            Prophylactic treatment of bleeding episodes and Von Willebrand disease
INTERACTION  
DBLINKS     CAS: 109319-16-6
            PubChem: 96025364
///
ENTRY       D08682                      Drug
NAME        Warfarin (INN);
            Warfarine;
            Choice (TN)
FORMULA     C19H16O4
EXACT_MASS  308.1049
MOL_WEIGHT  308.3279
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01760  Warfarin and analog
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Same as: C01541
            ATC code: B01AA03
            Chemical structure group: DG00149
            Product (DG00149): D00564<US> D01280<JP>
EFFICACY    Anticoagulant, Vitamin K antagonist
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
            NQO1 [HSA:1728] [KO:K00355]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 81-81-2
            PubChem: 96025365
            ChEBI: 10033
            LigandBox: D08682
            NIKKAJI: J3.862H J489.785D
ATOM        23
            1   C8y C    24.1500  -16.5900
            2   C1c C    25.4100  -17.2900
            3   C8y C    22.9600  -17.2900
            4   C8y C    24.1500  -15.1900
            5   C8y C    25.4100  -18.6200
            6   C1b C    26.6000  -16.5900
            7   C8y C    21.7700  -16.5900
            8   O1a O    22.9600  -18.7600
            9   O7x O    22.9600  -14.4200
            10  O6a O    25.3400  -14.4900
            11  C8x C    24.1500  -19.3200
            12  C8x C    26.6000  -19.3200
            13  C5a C    27.7900  -17.2200
            14  C8y C    21.7700  -15.1900
            15  C8x C    20.5100  -17.2900
            16  C8x C    24.1500  -20.7200
            17  C8x C    26.6000  -20.7200
            18  C1a C    27.7900  -18.7600
            19  O5a O    28.9800  -16.5900
            20  C8x C    20.5100  -14.4900
            21  C8x C    19.3200  -16.5900
            22  C8x C    25.4100  -21.4200
            23  C8x C    19.3200  -15.1900
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 2
            21   16  22 2
            22   20  23 2
            23    9  14 1
            24   17  22 1
            25   21  23 1
///
ENTRY       D08683                      Drug
NAME        Xylazine (USP/INN);
            Chanazine (TN)
FORMULA     C12H16N2S
EXACT_MASS  220.1034
MOL_WEIGHT  220.3338
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01449  alpha2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01321
EFFICACY    Analgesic (veterinary), alpha2-Adrenergic receptor agonist
COMMENT     veterinary medicine
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 7361-61-7
            PubChem: 96025366
            ChEBI: 92386
            LigandBox: D08683
            NIKKAJI: J8.925G
ATOM        15
            1   C8x C    20.5100  -16.5200
            2   C8x C    20.5100  -17.9200
            3   C8y C    21.7700  -18.6200
            4   C8y C    22.9600  -17.9200
            5   C8y C    22.9600  -16.5200
            6   C8x C    21.7700  -15.8200
            7   N1b N    24.2200  -18.6900
            8   C1a C    24.2200  -15.8200
            9   C1a C    21.7700  -20.0200
            10  C2y C    25.4100  -17.9900
            11  N2x N    26.6000  -18.6200
            12  C1x C    27.7900  -17.9200
            13  C1x C    27.7900  -16.5200
            14  C1x C    26.6000  -15.8900
            15  S2x S    25.4100  -16.5900
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     3   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
///
ENTRY       D08684                      Drug
NAME        Xylometazoline (INN);
            Balminil (TN)
FORMULA     C16H24N2
EXACT_MASS  244.1939
MOL_WEIGHT  244.3752
REMARK      Same as: C07913
            ATC code: R01AA07 R01AB06 S01GA03
            Chemical structure group: DG01031
EFFICACY    Vasoconstrictor, alpha-Adrenergic receptor agonist
COMMENT     Imidazoline derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 526-36-3
            PubChem: 96025367
            ChEBI: 10082
            LigandBox: D08684
            NIKKAJI: J6.660E
ATOM        18
            1   C8y C    19.3200  -16.5900
            2   C8x C    19.3200  -17.9900
            3   C8y C    20.5100  -18.6900
            4   C8x C    21.7700  -17.9900
            5   C8y C    21.7700  -16.5900
            6   C8y C    20.5100  -15.8900
            7   C1b C    20.5100  -14.4900
            8   C2y C    21.7000  -13.7900
            9   N1x N    23.0300  -14.2100
            10  C1x C    23.8700  -13.0900
            11  C1x C    23.0300  -11.9700
            12  N2x N    21.7000  -12.4600
            13  C1a C    22.9600  -15.8900
            14  C1d C    20.5100  -20.0900
            15  C1a C    18.1300  -15.8900
            16  C1a C    21.9100  -20.0900
            17  C1a C    19.1100  -20.0900
            18  C1a C    20.5100  -21.4900
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    5  13 1
            15    3  14 1
            16    1  15 1
            17   14  16 1
            18   14  17 1
            19   14  18 1
///
ENTRY       D08685                      Drug
NAME        Yohimbine (DCF)
FORMULA     C21H26N2O3
EXACT_MASS  354.1943
MOL_WEIGHT  354.4427
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
REMARK      Same as: C09256
            ATC code: G04BE04
            Chemical structure group: DG00485
EFFICACY    alpha2-Adrenergic receptor antagonist
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     CAS: 146-48-5
            PubChem: 96025368
            ChEBI: 10093
            LigandBox: D08685
            NIKKAJI: J9.366A
ATOM        26
            1   C8x C    18.4800  -15.9600
            2   C8x C    18.4800  -17.2900
            3   C8x C    19.7400  -17.9900
            4   C8x C    19.6700  -15.1900
            5   C8y C    20.8600  -15.8900
            6   C8y C    20.8600  -17.2200
            7   C1x C    24.0800  -13.8600
            8   C1x C    22.6800  -14.0700
            9   N1y N    24.9200  -14.9800
            10  C1y C    24.3600  -16.2400
            11  C1x C    25.2700  -17.3600
            12  C1x C    26.2500  -14.7700
            13  C1y C    27.1600  -15.8900
            14  C1y C    26.6000  -17.1500
            15  C1y C    27.4400  -18.2000
            16  C1y C    28.8400  -18.0600
            17  C1x C    29.3300  -16.7300
            18  C1x C    28.4900  -15.6800
            19  C7a C    26.8800  -19.6000
            20  C8y C    23.0300  -16.4500
            21  C8y C    22.1900  -15.4000
            22  N4x N    22.2600  -17.6400
            23  O1a O    29.8900  -19.0400
            24  O7a O    27.7900  -20.7200
            25  C1a C    27.2300  -22.0500
            26  O6a O    25.4800  -19.9500
BOND        30
            1     1   2 1
            2    20  10 1
            3     9   7 1
            4     7   8 1
            5    13  14 1
            6    14  15 1
            7    15  16 1
            8    16  17 1
            9    17  18 1
            10   18  13 1
            11    8  21 1
            12   15  19 1 #Down
            13    2   3 2
            14    3   6 1
            15    5   4 1
            16   20  21 2
            17   21   5 1
            18    6  22 1
            19   22  20 1
            20    4   1 2
            21   16  23 1 #Down
            22    9  10 1
            23   19  24 1
            24   10  11 1
            25   24  25 1
            26   11  14 1
            27   19  26 2
            28   13  12 1
            29   12   9 1
            30    5   6 2
///
ENTRY       D08686                      Drug
NAME        Ziconotide acetate;
            Prialt (TN)
FORMULA     C102H172N36O32S7.xC2H4O2
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01572  Calcium channel N type blocker
REMARK      ATC code: N02BG08
            Chemical structure group: DG00832
            Product (DG00832): D08686<US>
EFFICACY    Analgesic, Anti-inflammatory, Neuroprotectant, Calcium channel blocker
COMMENT     omega-Conotoxin [CPD:C19906] analog
            Peptide
TARGET      CACNA1B [HSA:774] [KO:K04849]
INTERACTION  
DBLINKS     PubChem: 96025369
///
ENTRY       D08687                      Drug
NAME        Ziprasidone (INN);
            Zipradon (TN)
FORMULA     C21H21ClN4OS
EXACT_MASS  412.1125
MOL_WEIGHT  412.9356
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
REMARK      Same as: C07568
            ATC code: N05AE04
            Chemical structure group: DG00892
            Product (DG00892): D01939<US> D02100<US>
EFFICACY    Antipsychotic, Neuroleptic
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR2A [HSA:3356] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 146939-27-7
            PubChem: 96025370
            ChEBI: 10119
            LigandBox: D08687
            NIKKAJI: J553.147K
ATOM        28
            1   C8y C    14.0678  -14.6282
            2   C8y C    12.8079  -15.1881
            3   N1y N    15.1877  -15.3281
            4   N5x N    14.0678  -13.2283
            5   C8y C    11.8281  -14.1382
            6   C8x C    12.3880  -16.5180
            7   C1x C    15.1877  -16.7279
            8   C1x C    16.4475  -14.5582
            9   S2x S    12.5280  -12.9484
            10  C8x C    10.4982  -14.4182
            11  C8x C    10.9881  -16.7979
            12  C1x C    16.5175  -17.3579
            13  C1x C    17.7074  -15.2581
            14  C8x C    10.0783  -15.8180
            15  N1y N    17.7074  -16.6579
            16  C1b C    18.8973  -17.3579
            17  C1b C    20.0171  -16.6579
            18  C8y C    21.2070  -17.3579
            19  C8x C    22.4669  -16.6579
            20  C8y C    21.2070  -18.7577
            21  C8y C    23.6567  -17.3579
            22  C8x C    22.4669  -19.4576
            23  X   Cl   20.0171  -19.4576
            24  C8y C    23.6567  -18.7577
            25  C1x C    24.9866  -16.9379
            26  N1x N    24.9866  -19.1777
            27  C5x C    25.8265  -18.0578
            28  O5x O    27.2263  -18.0578
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28    5   9 1
            29   11  14 1
            30   13  15 1
            31   22  24 1
            32   26  27 1
///
ENTRY       D08688                      Drug
NAME        Zofenopril (INN);
            Zofenil (TN)
FORMULA     C22H23NO4S2
EXACT_MASS  429.1069
MOL_WEIGHT  429.5523
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA15
            Chemical structure group: DG00346
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
COMMENT     Active form of prodrug: Zofenoprilat [CPD:C21576]
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 81872-10-8
            PubChem: 96025371
            ChEBI: 78539
            LigandBox: D08688
            NIKKAJI: J23.314E
ATOM        29
            1   N1y N    25.7600  -18.9000
            2   C1x C    27.0900  -19.4600
            3   C1y C    25.9700  -17.5000
            4   C5a C    24.5700  -19.6000
            5   C1y C    28.0000  -18.4100
            6   C1x C    27.3000  -17.1500
            7   C6a C    25.9000  -16.1000
            8   C1c C    23.3800  -18.9000
            9   O5a O    24.5700  -21.0000
            10  O6a O    27.1600  -15.3300
            11  O6a O    24.7100  -15.4000
            12  C1b C    22.1200  -19.6000
            13  C1a C    23.3800  -17.5000
            14  S2a S    29.4000  -18.4800
            15  S2a S    20.9300  -18.9000
            16  C5a C    19.7400  -19.6000
            17  C8y C    18.4800  -18.9000
            18  O5a O    19.7400  -21.0000
            19  C8x C    18.4800  -17.5000
            20  C8x C    17.2900  -16.8000
            21  C8x C    16.1000  -17.5000
            22  C8x C    16.1000  -18.9000
            23  C8x C    17.2900  -19.6000
            24  C8y C    30.1700  -17.2900
            25  C8x C    31.5700  -17.2900
            26  C8x C    32.2700  -16.1000
            27  C8x C    31.5700  -14.8400
            28  C8x C    30.1700  -14.8400
            29  C8x C    29.4700  -16.1000
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 1 #Up
            13    5   6 1
            14    5  14 1 #Down
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   17  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
///
ENTRY       D08689                      Drug
NAME        Zoledronic acid (INN);
            Zometa (TN);
            Reclast (TN)
FORMULA     C5H10N2O7P2
EXACT_MASS  271.9963
MOL_WEIGHT  272.0896
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA08
            Chemical structure group: DG00787
            Product (DG00787): D01968<JP/US>
EFFICACY    Antihypercalcemia, Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 118072-93-8
            PubChem: 96025372
            ChEBI: 46557
            PDB-CCD: ZOL
            LigandBox: D08689
            NIKKAJI: J556.181G
ATOM        16
            1   C1d C    22.9600  -23.8700
            2   P1b P    24.1500  -24.5000
            3   P1b P    21.7700  -24.5000
            4   C1b C    22.9600  -22.5400
            5   O1c O    20.5800  -23.8700
            6   O1c O    21.7700  -25.9000
            7   O1c O    20.2300  -25.4800
            8   O1c O    25.2700  -23.8700
            9   O1c O    24.1500  -25.9000
            10  O1c O    25.2700  -25.2000
            11  O1a O    22.9600  -25.2700
            12  N4y N    24.1724  -21.8400
            13  C8x C    25.4972  -22.2207
            14  N5x N    26.2717  -21.0791
            15  C8x C    25.4253  -19.9898
            16  C8x C    24.1278  -20.4582
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 2
            5     3   6 1
            6     3   7 1
            7     2   8 2
            8     2   9 1
            9     2  10 1
            10    1  11 1
            11    4  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   12  16 1
///
ENTRY       D08690                      Drug
NAME        Zolpidem (INN);
            Sanval (TN)
FORMULA     C19H21N3O
EXACT_MASS  307.1685
MOL_WEIGHT  307.3895
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
             DG03202  Hypnotic
             DG01567  GABA-A receptor agonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Same as: C07219
            ATC code: N05CF02
            Chemical structure group: DG00922
            Product (DG00922): D00706<JP/US>
EFFICACY    Sedative-hypnotic
COMMENT     Imidazopyridines
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 82626-48-0
            PubChem: 96025373
            ChEBI: 10125
            PDB-CCD: R5R
            LigandBox: D08690
            NIKKAJI: J33.161I
ATOM        23
            1   C8y C    23.4500  -17.1500
            2   C8y C    24.2900  -16.0300
            3   N4y N    22.1200  -16.6600
            4   C1b C    23.4500  -18.5500
            5   C8y C    25.6900  -16.0300
            6   N5x N    23.4500  -14.8400
            7   C8y C    22.1200  -15.2600
            8   C8x C    20.9300  -17.3600
            9   C5a C    24.6400  -19.1800
            10  C8x C    26.3900  -17.2200
            11  C8x C    26.3900  -14.7700
            12  C8x C    20.9300  -14.5600
            13  C8y C    19.6700  -16.6600
            14  N1c N    24.6400  -20.5800
            15  O5a O    25.9000  -18.4800
            16  C8x C    27.7900  -17.2200
            17  C8x C    27.7900  -14.7700
            18  C8x C    19.6700  -15.2600
            19  C1a C    18.4800  -17.3600
            20  C1a C    25.9000  -21.2800
            21  C1a C    23.4500  -21.2800
            22  C8y C    28.4900  -16.0300
            23  C1a C    29.8900  -16.0300
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 2
            22   22  23 1
            23    6   7 2
            24   13  18 1
            25   17  22 1
///
ENTRY       D08691                      Drug
NAME        Zuclopenthixol acetate;
            Cisordinol-acutard (TN)
FORMULA     C24H27ClN2O2S
EXACT_MASS  442.1482
MOL_WEIGHT  443.0014
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AF05
            Chemical structure group: DG00896
EFFICACY    Antipsychotic, Neuroleptic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 85721-05-7
            PubChem: 96025374
            LigandBox: D08691
            NIKKAJI: J310.827I
ATOM        30
            1   C8x C    19.1182  -20.7993
            2   C8x C    19.1182  -22.1999
            3   C8x C    20.3788  -22.9002
            4   C8y C    21.5693  -22.1999
            5   C8y C    21.5693  -20.7993
            6   C8x C    20.3788  -20.0989
            7   S2x S    22.7599  -22.9002
            8   C8y C    24.0205  -22.1999
            9   C8y C    24.0205  -20.7993
            10  C8y C    22.7599  -20.0989
            11  C8x C    25.2110  -22.9002
            12  C8x C    26.4015  -22.1999
            13  C8y C    26.4015  -20.7993
            14  C8x C    25.2110  -20.0989
            15  C2b C    22.7599  -18.6983
            16  C1b C    24.0205  -17.9980
            17  C1b C    24.0205  -16.5973
            18  N1y N    25.2110  -15.8970
            19  C1x C    26.4015  -16.5973
            20  C1x C    27.5921  -15.8970
            21  N1y N    27.5921  -14.4964
            22  C1x C    26.4015  -13.7961
            23  C1x C    25.2110  -14.4964
            24  C1b C    28.8527  -13.7961
            25  C1b C    30.0432  -14.4964
            26  O7a O    31.2337  -13.7961
            27  X   Cl   27.6621  -20.0989
            28  C7a C    32.4524  -14.4865
            29  C1a C    33.6343  -13.7911
            30  O6a O    32.4641  -15.8964
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   26  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D08692                      Drug
NAME        Zuclopenthixol decanoate;
            Clopixol depot (TN)
FORMULA     C32H43ClN2O2S
EXACT_MASS  554.2734
MOL_WEIGHT  555.214
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AF05
            Chemical structure group: DG00896
EFFICACY    Antipsychotic, Neuroleptic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 64053-00-5
            PubChem: 96025375
            ChEBI: 177690
            LigandBox: D08692
ATOM        38
            1   C8x C    12.0400  -20.3700
            2   C8x C    12.0400  -21.7700
            3   C8x C    13.3000  -22.4700
            4   C8y C    14.4900  -21.7700
            5   C8y C    14.4900  -20.3700
            6   C8x C    13.3000  -19.6700
            7   S2x S    15.6800  -22.4700
            8   C8y C    16.9400  -21.7700
            9   C8y C    16.9400  -20.3700
            10  C8y C    15.6800  -19.6700
            11  C8x C    18.1300  -22.4700
            12  C8x C    19.3200  -21.7700
            13  C8y C    19.3200  -20.3700
            14  C8x C    18.1300  -19.6700
            15  C2b C    15.6800  -18.2700
            16  C1b C    16.9400  -17.5700
            17  C1b C    16.9400  -16.1700
            18  N1y N    18.1300  -15.4700
            19  C1x C    19.3200  -16.1700
            20  C1x C    20.5100  -15.4700
            21  N1y N    20.5100  -14.0700
            22  C1x C    19.3200  -13.3700
            23  C1x C    18.1300  -14.0700
            24  C1b C    21.7700  -13.3700
            25  C1b C    22.9600  -14.0700
            26  O7a O    24.1500  -13.3700
            27  X   Cl   20.5800  -19.6700
            28  C7a C    25.4100  -14.0700
            29  C1b C    26.5300  -13.3700
            30  O6a O    25.4100  -15.4700
            31  C1b C    27.7200  -14.0700
            32  C1b C    28.9800  -13.3700
            33  C1b C    30.1700  -14.0700
            34  C1b C    31.3600  -13.3700
            35  C1b C    32.6200  -14.0700
            36  C1b C    33.8100  -13.3700
            37  C1b C    35.0000  -14.0700
            38  C1a C    36.2600  -13.3700
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   26  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
///
ENTRY       D08693                      Drug
NAME        Zuclopenthixol dihydrochloride;
            Clopixol (TN)
FORMULA     C22H25ClN2OS. 2HCl
EXACT_MASS  472.091
MOL_WEIGHT  473.8866
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: N05AF05
            Chemical structure group: DG00896
EFFICACY    Antipsychotic, Neuroleptic, Dopamine receptor antagonist
COMMENT     Thioxanthene derivative
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 633-59-0
            PubChem: 96025376
            LigandBox: D08693
ATOM        29
            1   C8x C    17.5000  -20.3700
            2   C8x C    17.5000  -21.7700
            3   C8x C    18.7600  -22.4700
            4   C8y C    19.9500  -21.7700
            5   C8y C    19.9500  -20.3700
            6   C8x C    18.7600  -19.6700
            7   S2x S    21.1400  -22.4700
            8   C8y C    22.4000  -21.7700
            9   C8y C    22.4000  -20.3700
            10  C8y C    21.1400  -19.6700
            11  C8x C    23.5900  -22.4700
            12  C8x C    24.7800  -21.7700
            13  C8y C    24.7800  -20.3700
            14  C8x C    23.5900  -19.6700
            15  C2b C    21.1400  -18.2700
            16  C1b C    22.4000  -17.5700
            17  C1b C    22.4000  -16.1700
            18  N1y N    23.5900  -15.4700
            19  C1x C    24.7800  -16.1700
            20  C1x C    25.9700  -15.4700
            21  N1y N    25.9700  -14.0700
            22  C1x C    24.7800  -13.3700
            23  C1x C    23.5900  -14.0700
            24  C1b C    27.2300  -13.3700
            25  C1b C    28.4200  -14.0700
            26  O1a O    29.6100  -13.3700
            27  X   Cl   26.0400  -19.6700
            28  X   Cl   29.4000  -18.4100
            29  X   Cl   29.4700  -20.6500
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
///
ENTRY       D08694            Mixture   Drug
NAME        dl-Methylephedrine hydrochloride and chlorpheniramine maleate;
            Neoas (TN)
COMPONENT   dl-Methylephedrine hydrochloride [DR:D02109], (Chlorpheniramine maleate [DR:D00665] | d-Chlorpheniramine maleate [DR:D00668])
EFFICACY    Antitussive
DBLINKS     PubChem: 96025377
///
ENTRY       D08695            Mixture   Drug
NAME        dl-Methylephedrine hydrochloride, dihydrocodeine phosphate, diprophylline, diphenhydramine salicylate, acetaminophen and bromovalerylurea;
            Coughcode N (TN)
COMPONENT   dl-Methylephedrine hydrochloride [DR:D02109], Dihydrocodeine phosphate [DR:D01481], Diprophylline [DR:D00691], Diphenhydramine salicylate [DR:D02419], Acetaminophen [DR:D00217], Bromovalerylurea [DR:D01391]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2229
            ATC code: N02AA58
            Product: D08695<JP>
EFFICACY    Analgesic, Antipyretic, Antitussive
COMMENT     Dihydrocodeine phosphate is metabolized by UGT2B7, UGT2B4 with some contribution from CYP3A4 and CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 96025378
///
ENTRY       D08696            Mixture   Drug
NAME        Acetaminophen, ephedra herb, scopolia extract, caffeine and sodium benzoate and magnesium oxide;
            Asgen (TN)
COMPONENT   Acetaminophen [DR:D00217], Ephedra herb [DR:D06791], Scopolia extract [DR:D04062], Caffeine and sodium benzoate [DR:D02409], Magnesium oxide [DR:D01167]
EFFICACY    Antitussive, Expectorant
DBLINKS     PubChem: 96025379
///
ENTRY       D08697            Mixture   Drug
NAME        Platycodon fluidextract, glycyrrhiza extract, plantago herb extract, peony root extract and dihydrocodeine phosphate;
            Opisezol codeine (TN)
COMPONENT   Platycodon fluidextract [DR:D06812], Glycyrrhiza extract [DR:D06811], Plantago herb extract [DR:D04333], Peony root extract [DR:D06739], Dihydrocodeine phosphate [DR:D01481]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2249
            Product: D08697<JP>
EFFICACY    Antitussive, Expectorant
COMMENT     Dihydrocodeine phosphate is metabolized by UGT2B7, UGT2B4 with some contribution from CYP3A4 and CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 96025380
///
ENTRY       D08698            Mixture   Drug
NAME        Platycodon fluidextract, plantago herb extract and peony root extract;
            Opisezol A (TN)
COMPONENT   Platycodon fluidextract [DR:D06812], Plantago herb extract [DR:D04333], Peony root extract [DR:D06739]
REMARK      Therapeutic category: 2249
            Product: D08698<JP>
EFFICACY    Antitussive, Expectorant
DBLINKS     PubChem: 96025381
///
ENTRY       D08699            Mixture   Drug
NAME        Salmeterol xinafoate and fluticasone propionate;
            Adoair diskus (TN);
            Aerivio Spiromax (TN)
COMPONENT   Salmeterol xinafoate [DR:D00687], Fluticasone propionate [DR:D01708]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2290
            ATC code: R01AD58 R03AK06
            Product: D08699<JP/US>
EFFICACY    Antiasthmatic
  DISEASE   Asthma [DS:H00079]
            Chronic obstructive pulmonary disease [DS:H01714]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 96025382
///
ENTRY       D08700            Mixture   Drug
NAME        Bifidobacterium and lactomin;
            Biosmin (TN)
COMPONENT   Bifidobacterium [DR:D04346], Lactomin [DR:D04349]
REMARK      Therapeutic category: 2316
            Product: D08700<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 96025383
///
ENTRY       D08701            Mixture   Drug
NAME        Lactomin and amylolytic bacillus;
            Biofermin (TN)
COMPONENT   Lactomin [DR:D04349], Amylolytic bacillus
REMARK      Therapeutic category: 2316
            Product: D08701<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 96025384
///
ENTRY       D08702            Mixture   Drug
NAME        Lactomin, amylolytic bacillus and clostridium butyricum;
            Bio three (TN)
COMPONENT   Lactomin [DR:D04349], Amylolytic bacillus, Clostridium butyricum [DR:D04347]
REMARK      Therapeutic category: 2316
            Product: D08702<JP>
EFFICACY    Intestinal regulator
DBLINKS     PubChem: 96025385
///
ENTRY       D08703            Mixture   Drug
NAME        L-Glutamic acid, pipethanate hydrochloride and aluminum hydroxide-sodium bicarbonate co-precipitate;
            Compound epithanate G (TN)
COMPONENT   L-Glutamine [DR:D00015], Pipethanate hydrochloride [DR:D01521], Aluminum hydroxide-sodium bicarbonate co-precipitate
EFFICACY    Anti-ulcerative
DBLINKS     PubChem: 96025386
///
ENTRY       D08704            Mixture   Drug
NAME        Magnesium aluminometasilicate, methylmethionine sulfonium chloride, magnesium carbonate and precipitated calcium carbonate;
            Cabagin-U (TN)
COMPONENT   Magnesium aluminometasilicate [DR:D03242], Methylmethionine sulfonium chloride [DR:D00177], Magnesium carbonate [DR:D01446], Precipitated calcium carbonate [DR:D00932]
REMARK      Therapeutic category: 2329
            Product: D08704<JP>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     PubChem: 96025387
///
ENTRY       D08705                      Drug
NAME        Digestive enzyme derived from aspergillus;
            Diastase (Aspergillus);
            Taka-diastase (TN)
SOURCE      Aspergillus oryzae [TAX:5062]
REMARK      ATC code: A09AA01
            Chemical structure group: DG00109
            Product (DG00109): D03329<JP>
EFFICACY    Digestant (enzyme)
COMMENT     alpha-amylase [EC:3.2.1.1]
INTERACTION  
DBLINKS     PubChem: 96025388
///
ENTRY       D08706            Mixture   Drug
NAME        l-Menthol, cinnamon bark, gentian, zanthoxylum fruit, ginger and sodium bicarbonate;
            Biasan (TN)
COMPONENT   l-Menthol [DR:D00064], Cinnamon bark [DR:D06712], Gentian [DR:D06716], Zanthoxylum fruit [DR:D06733], Ginger [DR:D06744], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 2339
            Product: D08706<JP>
EFFICACY    Stomachic
DBLINKS     PubChem: 96025389
///
ENTRY       D08707            Mixture   Drug
NAME        l-Menthol, gentian, scopolia extract powder and sodium bicarbonate;
            Bellsan (TN)
COMPONENT   l-Menthol [DR:D00064], Gentian [DR:D06716], Scopolia extract powder [DR:D06875], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 2339
            Product: D08707<JP>
EFFICACY    Stomachic
INTERACTION  
DBLINKS     PubChem: 96025390
///
ENTRY       D08708            Mixture   Drug
NAME        Licase (alpha Amylase), aluminum hydroxide, dried, magnesium carbonate, sodium bicarbonate and precipitated calcium carbonate;
            AM (TN);
            NS (TN)
COMPONENT   Licase (alpha Amylase) [DR:D02831], Aluminum hydroxide, dried [DR:D02416], Magnesium carbonate [DR:D01446], Sodium bicarbonate [DR:D01203], Precipitated calcium carbonate [DR:D00932], Cinnamon bark [DR:D06712], Picrasma wood [DR:D06771], Ginger [DR:D06744], Fennel [DR:D06683], Glycyrrhiza [DR:D04365], Phellodendron bark [DR:D06689]
REMARK      Therapeutic category: 2339
            Product: D08708<JP>
EFFICACY    Stomachic
INTERACTION  
DBLINKS     PubChem: 96025391
///
ENTRY       D08709            Mixture   Drug
NAME        Picrasma wood and sodium bicarbonate
COMPONENT   Picrasma wood [DR:D06771], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 2339
            Product: D08709<JP>
EFFICACY    Stomachic
INTERACTION  
DBLINKS     PubChem: 96025392
///
ENTRY       D08710            Mixture   Drug
NAME        Sulfur, fennel, glycyrrhiza and senna leaf;
            Compound glycyrrhiza (TN)
COMPONENT   Sulfur [DR:D00024], Fennel [DR:D06683], Glycyrrhiza [DR:D04365], Senna leaf [DR:D06751]
REMARK      Therapeutic category: 2359
            Product: D08710<JP>
EFFICACY    Laxative
DBLINKS     PubChem: 96025393
///
ENTRY       D08711            Mixture   Drug
NAME        Coptis rhizome, senna leaf, rhubarb, magnesium oxide and magnesium sulfate hydrate;
            Cetilo (TN)
COMPONENT   Coptis rhizome [DR:D00092], Senna leaf [DR:D06751], Rhubarb [DR:D06756], Magnesium oxide [DR:D01167], Magnesium sulfate hydrate [DR:D01108]
REMARK      Therapeutic category: 2359
            Product: D08711<JP>
EFFICACY    Laxative
INTERACTION  
DBLINKS     PubChem: 96025394
///
ENTRY       D08712            Mixture   Drug
NAME        Chimaphila umbellata, populus tremula, pulsatilla pratensis mill, equisetum arvense and wheat germ oil;
            Nerset (TN)
COMPONENT   Chimaphila umbellata, Populus tremula, Pulsatilla pratensis mill, Equisetum arvense, Wheat germ oil
SOURCE      Chimaphila umbellata [TAX:93815], Populus tremula [TAX:113636], Pulsatilla pratensis mill [TAX:445229], Equisetum arvense [TAX:3258], Wheat [TAX:4565]
REMARK      Therapeutic category: 2590
            Product: D08712<JP>
EFFICACY    Antipollakisuria, Overactive bladder agent
DBLINKS     PubChem: 96025395
///
ENTRY       D08713            Mixture   Drug
NAME        Alkylpolyaminoethylglycine hydrochloride and polyoxyethylenealkylphenyl ether;
            Alkylpolyaminoethylglycine hydrochloride and polyoxyethylenealkylphenyl ether;
            Obanol (TN)
COMPONENT   Alkylpolyaminoethylglycine or Alkylpolyaminoethylglycine hydrochloride [DR:D04745], Polyoxyethylenealkylphenyl ether
EFFICACY    Antiseptic
DBLINKS     PubChem: 96025396
///
ENTRY       D08714            Mixture   Drug
NAME        d-Camphor and mentha oil
COMPONENT   d-Camphor [DR:D06392], Mentha oil [DR:D06461]
EFFICACY    Analgesic, Anti-inflammatory, Antipruritic
INTERACTION  
DBLINKS     PubChem: 96025397
///
ENTRY       D08715            Mixture   Drug
NAME        dl-Camphor, dl-menthol, methyl salicylate and diphenhydramine;
            Salymetick S (TN)
COMPONENT   dl-Camphor [DR:D00098], (dl-Menthol [DR:D04849] | l-Menthol [DR:D00064]), Methyl salicylate [DR:D01087], Diphenhydramine [DR:D00300]
EFFICACY    Anti-inflammatory (topical)
INTERACTION  
DBLINKS     PubChem: 96025398
///
ENTRY       D08716            Mixture   Drug
NAME        dl-Camphor, l-menthol, glycyrrhetinic acid and methyl salicylate;
            Stick zenol A (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Glycyrrhetinic acid [DR:D00156], Methyl salicylate [DR:D01087]
REMARK      Therapeutic category: 2649
            Product: D08716<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025399
///
ENTRY       D08717            Mixture   Drug
NAME        dl-Camphor, l-menthol, glycol salicylate, methyl salicylate, diphenhydramine and benzyl nicotinate;
            Hiship (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Glycol salicylate [DR:D01557], Methyl salicylate [DR:D01087], Diphenhydramine [DR:D00300], Benzyl nicotinate [DR:D01419]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025400
///
ENTRY       D08718            Mixture   Drug
NAME        dl-Camphor, l-menthol and methyl salicylate;
            Mirusart (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Methyl salicylate [DR:D01087]
REMARK      Therapeutic category: 2649
            Product: D08718<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025401
///
ENTRY       D08719            Mixture   Drug
NAME        dl-Camphor, l-menthol, methyl salicylate, diphenhydramine, nonanoic acid vanillylamide and mentha oil;
            Halihot (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Methyl salicylate [DR:D01087], Diphenhydramine [DR:D00300], Nonanoic acid vanillylamide [DR:D08282], Mentha oil [DR:D06461]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025402
///
ENTRY       D08720            Mixture   Drug
NAME        dl-Camphor, l-menthol, methyl salicylate and diphenhydramine hydrochloride;
            Pastellhap (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Methyl salicylate [DR:D01087], Diphenhydramine hydrochloride [DR:D00669]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025403
///
ENTRY       D08721            Mixture   Drug
NAME        dl-Camphor, l-menthol, methyl salicylate, thymol and mentha oil;
            Kyupap M (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Methyl salicylate [DR:D01087], Thymol [DR:D01039], Mentha oil [DR:D06461]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025404
///
ENTRY       D08722            Mixture   Drug
NAME        dl-Camphor, l-menthol, methyl salicylate and mentha oil;
            Asmoroll (TN)
COMPONENT   dl-Camphor [DR:D00098], l-Menthol [DR:D00064], Methyl salicylate [DR:D01087], Mentha oil [DR:D06461]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025405
///
ENTRY       D08723            Mixture   Drug
NAME        dl-Camphor, capsicum extract and methyl salicylate;
            Rakool (TN)
COMPONENT   dl-Camphor [DR:D00098], Capsicum extract [DR:D06455], Methyl salicylate [DR:D01087]
REMARK      Therapeutic category: 2649
            Product: D08723<JP>
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025406
///
ENTRY       D08724            Mixture   Drug
NAME        dl-Camphor, glycol salicylate and nonanoic acid vanillylamide;
            Yanyan hot (TN)
COMPONENT   dl-Camphor [DR:D00098], Glycol salicylate [DR:D01557], Nonanoic acid vanillylamide [DR:D08282]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025407
///
ENTRY       D08725            Mixture   Drug
NAME        dl-Camphor, methyl salicylate and mentha oil;
            Lawter A (TN)
COMPONENT   dl-Camphor [DR:D00098], Methyl salicylate [DR:D01087], Mentha oil [DR:D06461]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025408
///
ENTRY       D08726            Mixture   Drug
NAME        dl-Camphor, methyl salicylate, mentha oil and eucalyptus oil;
            Lawter (TN)
COMPONENT   dl-Camphor [DR:D00098], Methyl salicylate [DR:D01087], Mentha oil [DR:D06461], Eucalyptus oil [DR:D05327]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025409
///
ENTRY       D08727            Mixture   Drug
NAME        dl-Camphor and methyl salicylate;
            Menturm Q (TN)
COMPONENT   dl-Camphor [DR:D00098], Methyl salicylate [DR:D01087]
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025410
///
ENTRY       D08728            Mixture   Drug
NAME        l-Menthol and glycol salicylate;
            ES plasta (TN)
COMPONENT   l-Menthol [DR:D00064], Glycol salicylate [DR:D01557]
REMARK      Therapeutic category: 2649
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025411
///
ENTRY       D08729            Mixture   Drug
NAME        Salicylic acid and zinc oxide;
            Zinc and salicylic acid (TN)
COMPONENT   Salicylic acid [DR:D00097], Zinc oxide [DR:D01170]
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 96025412
///
ENTRY       D08730            Mixture   Drug
NAME        Glycol salicylate and nonanoic acid vanillylamide;
            GS plaster H (TN)
COMPONENT   Glycol salicylate [DR:D01557], Nonanoic acid vanillylamide [DR:D08282]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025413
///
ENTRY       D08731            Mixture   Drug
NAME        Methyl salicylate and diphenhydramine;
            Air salonpas (TN)
COMPONENT   Methyl salicylate [DR:D01087], Diphenhydramine [DR:D00300], Glycol salicylate [DR:D01557], l-Menthol [DR:D00064], d-Camphor [DR:D06392], Benzyl nicotinate [DR:D01419]
REMARK      Therapeutic category: 2649
EFFICACY    Analgesic, Anti-inflammatory
INTERACTION  
DBLINKS     PubChem: 96025414
///
ENTRY       D08732            Mixture   Drug
NAME        Diphenhydramine and glyteer;
            Diphenhydramine and glyteer;
            Glypas C (TN)
COMPONENT   Diphenhydramine [DR:D00300], Dry distillation tar of defatting soybean (Glyteer) [DR:D08734]
EFFICACY    Antipruritic
DBLINKS     PubChem: 96025415
///
ENTRY       D08733            Mixture   Drug
NAME        Dexamethasone and glyteer;
            Dexamethasone and glyteer;
            Glymesason (TN)
COMPONENT   Dexamethasone [DR:D00292], Dry distillation tar of defatting soybean (Glyteer) [DR:D08734]
REMARK      Therapeutic category: 2649
            Product: D08733<JP>
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 96025416
///
ENTRY       D08734                      Drug
NAME        Dry distillation tar of defatting soybean;
            Glyteer (TN)
REMARK      Therapeutic category: 2649
            Product: D08734<JP>
            Product (mixture): D08733<JP>
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 96025417
///
ENTRY       D08735                      Drug
NAME        Visnadine (INN)
FORMULA     C21H24O7
EXACT_MASS  388.1522
MOL_WEIGHT  388.4111
SOURCE      Ammi visnaga [TAX:1053409]
REMARK      Same as: C09316
            ATC code: C04AX24
EFFICACY    Antispasmodic, Vasodilator
DBLINKS     CAS: 477-32-7
            PubChem: 96025418
            ChEBI: 10001
            LigandBox: D08735
            NIKKAJI: J67.394C
ATOM        28
            1   C8y C    28.8400  -18.3400
            2   C1y C    28.8400  -16.9400
            3   C8y C    30.1000  -18.9700
            4   C8y C    27.7200  -18.9700
            5   C1y C    27.7200  -16.2400
            6   O7a O    30.1000  -16.2400
            7   C8y C    30.1000  -20.3700
            8   O7x O    31.2900  -18.3400
            9   O2x O    26.5300  -18.3400
            10  C8x C    27.7200  -20.3700
            11  C1z C    26.5300  -16.9400
            12  O7a O    27.7200  -14.3500
            13  C7a C    30.1000  -14.9100
            14  C8x C    28.8400  -21.0700
            15  C8x C    31.2900  -21.0700
            16  C8y C    32.4100  -18.9700
            17  C1a C    25.1300  -17.8500
            18  C1a C    25.2000  -16.5200
            19  C7a C    26.5300  -13.6500
            20  C1a C    31.2900  -14.2100
            21  O6a O    28.8400  -14.2100
            22  C8x C    32.4100  -20.3700
            23  O6a O    33.6000  -18.3400
            24  C1c C    25.4100  -14.3500
            25  O6a O    26.5300  -12.2500
            26  C1b C    24.2200  -13.6500
            27  C1a C    25.4100  -15.6800
            28  C1a C    22.9600  -14.3500
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   11  17 1 #Up
            17   11  18 1 #Down
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 2
            22   16  23 2
            23   19  24 1
            24   19  25 2
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28    9  11 1
            29   10  14 2
            30   16  22 1
///
ENTRY       D08736            Mixture   Drug
NAME        Sodium fluoride and phosphoric acid;
            Fluoden A (TN)
COMPONENT   Sodium fluoride [DR:D00943], Phosphoric acid [DR:D05467]
REMARK      ATC code: A01AA51
EFFICACY    Dental caries prophylactic
  DISEASE   Dental caries [DS:H01331]
DBLINKS     PubChem: 96025419
///
ENTRY       D08738            Crude     Drug
NAME        Rosskastanien extract;
            Yochimin N (TN)
COMPONENT   Escin [CPD:C08921]
SOURCE      Aesculus hippocastanum [TAX:43364]
REMARK      ATC code: C05CX03
EFFICACY    Anti-inflammatory, Blood circulation promotor, Hemorrhoid agent
COMMENT     Sapindaceae (soapberry family) Aesculus hippocastanum seed
DBLINKS     PubChem: 96025421
///
ENTRY       D08739            Mixture   Drug
NAME        L-Cysteine and ascorbic acid;
            Crystfan (TN)
COMPONENT   L-Cysteine [DR:D00026], Ascorbic acid [DR:D00018]
REMARK      Therapeutic category: 3140
            Product: D08739<JP>
EFFICACY    Supplement (vitamin complex)
DBLINKS     PubChem: 96025422
///
ENTRY       D08740            Mixture   Drug
NAME        Yellow beewax, almond oil and salicylic acid;
            Bone wax (TN)
COMPONENT   Almond oil [DR:D02823], Salicylic acid [DR:D00097], Yellow beewax [DR:D04968]
REMARK      Therapeutic category: 3329
            Product: D08740<JP>
EFFICACY    Hemostatic
DBLINKS     PubChem: 96025423
///
ENTRY       D08741            Mixture   Drug
NAME        Adenine, sodium citrate hydrate, citric acid hydrate, glucose and potassium phosphate, monobasic;
            CPDA solution;
            Karmi CA (TN)
COMPONENT   Adenine [DR:D00034], Sodium citrate hydrate [DR:D01781], Citric acid hydrate [DR:D01222], Glucose [DR:D00009], Sodium phosphate, monobasic
REMARK      Therapeutic category: 3339
            Product: D08741<JP>
EFFICACY    Blood preservation
DBLINKS     PubChem: 96025424
///
ENTRY       D08742            Mixture   Drug
NAME        Sodium citrate hydrate, citric acid hydrate, glucose and potassium phosphate, monobasic;
            CPD solution;
            Karmi C (TN)
COMPONENT   Sodium citrate hydrate [DR:D01781], Citric acid hydrate [DR:D01222], Glucose [DR:D00009], Potassium phosphate, monobasic [DR:D02050]
REMARK      Therapeutic category: 3339
            Product: D08742<JP>
            Product (mixture): D08745<JP>
EFFICACY    Anticoagulant, Blood preservation
DBLINKS     PubChem: 96025425
///
ENTRY       D08743            Mixture   Drug
NAME        D-Mannitol, adenine, potassium phosphate, monobasic, sodium citrate hydrate, citric acid hydrate, glucose and sodium chloride;
            MAP solution
COMPONENT   D-Mannitol [DR:D00062], Adenine [DR:D00034], Potassium phosphate, monobasic [DR:D02050], Sodium citrate hydrate [DR:D01781], Citric acid hydrate [DR:D01222], Glucose [DR:D00009], Sodium chloride [DR:D02056]
REMARK      Product (mixture): D08744<JP> D08745<JP>
EFFICACY    Blood preservation
COMMENT     Component of Karmi AMAP (TN)
DBLINKS     PubChem: 96025426
///
ENTRY       D08744            Mixture   Drug
NAME        ACD-A solution and MAP solution;
            Karmi AMAP (TN) 
COMPONENT   ACD-A solution [DR:D04978], MAP solution [DR:D08743]
REMARK      Therapeutic category: 3339
            Product: D08744<JP>
EFFICACY    Blood preservation
DBLINKS     PubChem: 96025427
///
ENTRY       D08745            Mixture   Drug
NAME        CPD solution and MAP solution;
            Sepacell Integra C-MAP (TN)
COMPONENT   CPD solution [DR:D08742], MAP solution [DR:D08743]
REMARK      Therapeutic category: 3339
            Product: D08745<JP>
EFFICACY    Blood preservation
DBLINKS     PubChem: 96025428
///
ENTRY       D08746                      Drug
NAME        Hot water extract of Mycobacterium tuberculosis;
            Ancer (TN)
SOURCE      Mycobacterium tuberculosis [TAX:1773]
REMARK      Therapeutic category: 3399
            Product: D08746<JP>
EFFICACY    Antileukopenic
DBLINKS     PubChem: 96025429
///
ENTRY       D08747            Mixture   Drug
NAME        DL-Methionine and glycyrrhizic acid;
            Licothion (TN)
COMPONENT   DL-Methionine [DR:D04983], Glycyrrhizic acid [DR:D00157] [CPD:C02284]
EFFICACY    Hepatoprotectant
INTERACTION  
DBLINKS     PubChem: 96025430
///
ENTRY       D08748            Mixture   Drug
NAME        Liver hydrolysate, cysteine hydrochloride, choline bitartrate, inositol and cyanocobalamin;
            Proheparum (TN)
COMPONENT   Liver hydrolysate [DR:D04994], Cysteine hydrochloride [DR:D02326], Choline bitartrate, Inositol [DR:D08079], Cyanocobalamin [DR:D00166]
EFFICACY    Liver function improving agent
DBLINKS     PubChem: 96025431
///
ENTRY       D08749            Mixture   Drug
NAME        Hydroxocobalamin and isotonic sodium chloride solution
COMPONENT   Hydroxocobalamin [DR:D01027], Isotonic sodium chloride solution [DR:D05352]
REMARK      Therapeutic category: 3929
            Product: D08749<JP>
EFFICACY    Antidote (cyanide)
INTERACTION  
DBLINKS     PubChem: 96025432
///
ENTRY       D08750                      Drug
NAME        Spherical carbonaceous adsorbent;
            Kremezin;
            Merckmezin (TN)
REMARK      Therapeutic category: 3929
            Product: D08750<JP>
EFFICACY    Antidote
DBLINKS     PubChem: 96025433
///
ENTRY       D08751                      Drug
NAME        Semi-alkaline proteinase;
            Jeoase (TN)
EFFICACY    Anti-inflammatory (enzyme)
DBLINKS     PubChem: 96025434
///
ENTRY       D08752            Mixture   Drug
NAME        DNase and fibrinolysin;
            DNase and fibrinolysin;
            Elase (TN)
COMPONENT   Deoxyribonuclease, Fibrinolysin [DR:D07422]
REMARK      ATC code: B06AA02
EFFICACY    Anti-ulcerative (skin)
DBLINKS     PubChem: 96025435
///
ENTRY       D08753            Mixture   Drug
NAME        Bromelains and trypsin, crystallized;
            Bromelains and trypsin, crystallized;
            Kimotab (TN)
COMPONENT   Bromelain [DR:D03162], Trypsin, crystallized [DR:D00056]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025436
///
ENTRY       D08754            Mixture   Drug
NAME        L-Arginine and L-arginine hydrochloride;
            Argi-U (TN)
COMPONENT   L-Arginine [DR:D02982], L-Arginine hydrochloride [DR:D01126]
REMARK      Therapeutic category: 3999
            Product: D08754<JP>
EFFICACY    Antihyperammonemic
DBLINKS     PubChem: 96025437
///
ENTRY       D08755                      Drug
NAME        Coriolus versicolor polysaccharide;
            Krestin (TN);
            Carbocrin (TN)
SOURCE      Coriolus Versicolor [TAX:5325]
EFFICACY    Antineoplastic, Immunomodulator
DBLINKS     CAS: 162874-31-9
            PubChem: 96025438
///
ENTRY       D08756                      Drug
NAME        Picibanil;
            Picibanil (TN)
SOURCE      Streptococcus pyogenes [TAX:1314]
REMARK      Therapeutic category: 4299
            Product: D08756<JP>
EFFICACY    Antineoplastic
DBLINKS     PubChem: 96025439
///
ENTRY       D08757                      Drug
NAME        [N,N'-ethylenedi-L-cysteinate (3-)] oxotechnetium (99mTc) diethylester;
            Neurolite (TN)
FORMULA     C12H21N2O5S2. Tc.
EXACT_MASS  433.9956
MOL_WEIGHT  436.3417
REMARK      Therapeutic category: 4300
            Product: D08757<JP>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 96025440
///
ENTRY       D08758                      Drug
NAME        Technetium (99mTc) N-pyridoxyl-5-methyltryptophan;
            Hepatimage (TN)
REMARK      Therapeutic category: 4300
            Product: D08758<JP>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 96025441
///
ENTRY       D08759                      Drug
NAME        Galactosyl human serum albumin diethylenetriamine pentaacetic acid technetium (99mTc);
            Asialoscinti (TN)
REMARK      Therapeutic category: 4300
            ATC code: V09GA04
            Chemical structure group: DG01192
            Product (DG01192): D08762<JP> D06042<JP/US> D08759<JP>
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     PubChem: 96025442
///
ENTRY       D08760            Mixture   Drug
NAME        Diethylenetriamine pentaacetic acid and diethylenetriamine pentaacetic acid technetium (99mTc);
            Techne DTPA (TN)
COMPONENT   Diethylenetriamine pentaacetic acid, Diethylenetriamine pentaacetic acid technetium (99mTc)
REMARK      Therapeutic category: 4300
            Product: D08760<JP>
EFFICACY    Diagnostic (renal disease), Radioactive agent
DBLINKS     PubChem: 96025443
///
ENTRY       D08761            Mixture   Drug
NAME        Sodium pertechnetate (99mTc) and stannous chloride, anhydrous;
            Tin colloid Tc-99m (TN)
COMPONENT   Sodium pertechnetate (99mTc) [DR:D05189], Stannous chloride, anhydrous
REMARK      Therapeutic category: 4300
            ATC code: V09GA06
            Product: D08761<JP/US>
EFFICACY    Diagnostic (hepatosplenic disorders), Radioactive agent
DBLINKS     PubChem: 96025444
///
ENTRY       D08762                      Drug
NAME        Technetium (99mTc) labelled macroaggregated human serum albumin;
            Lungscinti (TN)
REMARK      Therapeutic category: 4300
            ATC code: V09GA04
            Chemical structure group: DG01192
            Product (DG01192): D08762<JP> D06042<JP/US> D08759<JP>
EFFICACY    Diagnostic, Radioactive agent
DBLINKS     PubChem: 96025445
///
ENTRY       D08763            Mixture   Drug
NAME        99mTc-MIBI and tetrakis (2-methosyisobutykisonitrile) copper (I) tetrafluoroboric acid;
            99mTc-MIBI and tetrakis (2-methosyisobutykisonitrile) copper (I) tetrafluoroboric acid;
            Cardiolite (TN)
COMPONENT   Hexakis (2-methosyisobutykisonitrile) technetium (99mTc), Tetrakis (2-methosyisobutykisonitrile) copper (I) tetrafluoroboric acid
REMARK      Therapeutic category: 4300
            Product: D08763<JP>
EFFICACY    Diagnostic, Radioactive agent
DBLINKS     PubChem: 96025446
///
ENTRY       D08764                      Drug
NAME        Technetium (99mTc) hydroxymethylene diphosphonate;
            Clear bone (TN)
REMARK      Therapeutic category: 4300
            Product: D08764<JP>
EFFICACY    Diagnostic (bone disorder), Radioactive agent
DBLINKS     PubChem: 96025447
///
ENTRY       D08765            Mixture   Drug
NAME        Sodium pyrophosphate hydrate and technetium (99mTc) pyrophosphate;
            Techne pyrophosphate (TN)
COMPONENT   Sodium pyrophosphate hydrate, Technetium (99mTc) pyrophosphate
REMARK      Therapeutic category: 4300
            ATC code: V09BA03
            Chemical structure group: DG01191
            Product (DG01191): D06045<US> D08765<JP>
EFFICACY    Diagnostic (cardiac disorder, bone disorder), Radioactive agent
DBLINKS     PubChem: 96025448
///
ENTRY       D08766            Mixture   Drug
NAME        Phytate sodium hydrate and technetium (99mTc) phytic acid;
            Phytate sodium hydrate and technetium (99mTc) phytic acid;
            Techne phytate (TN)
COMPONENT   Sodium phytate (Phytate sodium) hydrate, Technetium (99mTc) phytic acid
REMARK      Therapeutic category: 4300
            ATC code: V09DB07
            Product: D08766<JP>
EFFICACY    Diagnostic (hepatosplenic disorders), Radioactive agent
DBLINKS     PubChem: 96025449
///
ENTRY       D08767            Mixture   Drug
NAME        Benzoylmercaptoacetylglycylglycylglycine and mercaptoacetylglycylglycylglycine technetium (99mTc);
            Techne MAG3 (TN)
COMPONENT   Benzoylmercaptoacetylglycylglycylglycine, Mercaptoacetylglycylglycylglycine technetium (99mTc)
REMARK      Therapeutic category: 4300
            Product: D08767<JP>
EFFICACY    Diagnostic (renal disease, urinary tract disease), Radioactive agent
DBLINKS     PubChem: 96025450
///
ENTRY       D08768                      Drug
NAME        Promethazine hibenzate;
            Hiberna (TN)
FORMULA     C17H20N2S. C14H10O4
EXACT_MASS  526.1926
MOL_WEIGHT  526.6459
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 4413
            ATC code: D04AA10 R06AD02
            Chemical structure group: DG00385
            Product (DG00385): D00480<JP/US> D03290<JP> D08768<JP>
EFFICACY    Antiallergic, Antiparkinsonian, H1 receptor antagonist
COMMENT     Phenothiazine derivative
TARGET      HRH1 [HSA:3269] [KO:K04149]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 96025451
            LigandBox: D08768
ATOM        38
            1   N1y N    13.3578  -16.8634
            2   C8y C    14.5975  -17.5618
            3   C8y C    12.1647  -17.5618
            4   C1b C    13.3578  -15.4492
            5   C8y C    14.5975  -18.9703
            6   C8x C    15.7906  -16.8634
            7   C8y C    12.1647  -18.9703
            8   C8x C    10.9658  -16.8634
            9   C1c C    14.5626  -14.7623
            10  S2x S    13.3578  -19.6627
            11  C8x C    15.7906  -19.6627
            12  C8x C    16.9954  -17.5618
            13  C8x C    10.9658  -19.6627
            14  C8x C     9.7261  -17.5618
            15  N1c N    14.5626  -13.4411
            16  C1a C    15.7557  -15.4492
            17  C8x C    16.9954  -18.9703
            18  C8x C     9.7261  -18.9703
            19  C1a C    13.2240  -12.6671
            20  C1a C    15.6975  -12.7020
            21  C8x C    19.1083  -17.5688
            22  C8x C    19.1083  -18.9687
            23  C8x C    20.3206  -19.6686
            24  C8x C    21.5330  -18.9687
            25  C8y C    21.5330  -17.5688
            26  C8y C    20.3206  -16.8689
            27  C8x C    23.9576  -18.9687
            28  C8y C    23.9576  -17.5688
            29  C5a C    22.7453  -16.8689
            30  C8x C    25.1700  -19.6686
            31  C8y C    26.3823  -18.9687
            32  C8x C    26.3823  -17.5688
            33  C8x C    25.1700  -16.8689
            34  O1a O    27.5987  -19.6709
            35  O5a O    22.7453  -15.4690
            36  C6a C    20.3206  -15.4692
            37  O6a O    19.0915  -14.7593
            38  O6a O    21.5161  -14.7788
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   27  28 2
            30   28  29 1
            31   25  29 1
            32   27  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   29  35 2
            39   26  36 1
            40   36  37 2
            41   36  38 1
///
ENTRY       D08769            Mixture   Drug
NAME        Diphenhydramine hydrochloride and calcium bromide;
            Rescalmin (TN)
COMPONENT   Diphenhydramine hydrochloride [DR:D00669], Calcium bromide [DR:D01723]
REMARK      Therapeutic category: 4419
            Product: D08769<JP>
EFFICACY    Antiallergic
INTERACTION  
DBLINKS     PubChem: 96025452
///
ENTRY       D08770                      Drug
NAME        Allergen extract (therapeutic);
            Allergen extract (diagnostic)
REMARK      Therapeutic category: 4490 7290
            ATC code: V01AA20
            Product: D08770<JP/US>
EFFICACY    Antiallergic, Diagnostic (allergen)
DBLINKS     PubChem: 96025453
///
ENTRY       D08772            Mixture   Drug
NAME        Cefoperazone sodium and sulbactam sodium (JP18);
            Sulperazon (TN)
COMPONENT   Sulbactam sodium [DR:D02223], Cefoperazone sodium [DR:D00918]
REMARK      Therapeutic category: 6139
            ATC code: J01DD62
            Product: D08772<JP>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 96025455
///
ENTRY       D08774            Mixture   Drug
NAME        Amoxicillin hydrate, clarithromycin and lansoprazole;
            Lansap (TN);
            Prevpac (TN)
COMPONENT   Amoxicillin hydrate [DR:D00229], Clarithromycin [DR:D00276], Lansoprazole [DR:D00355]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: A02BD07 J01RA01
            Product: D08774<US>
EFFICACY    Antibacterial
  DISEASE   Helicobacter pylori infection [DS:H00320]
COMMENT     Lansoprazole is primarily metabolized by CYP2C19 and CYP3A4.
            Clarithromycin is an inhibitor and a substrate of CYP3A4, and it is an inhibitor of P-gp.
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 96025457
///
ENTRY       D08775            Mixture   Drug
NAME        Abacavir sulfate and lamivudine;
            Epzicom (TN)
COMPONENT   Abacavir sulfate [DR:D00891], Lamivudine [DR:D00353]
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR02
            Product: D08775<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 96025458
///
ENTRY       D08776                      Drug
NAME        Pneumococcal vaccine polyvalent;
            Pneumococcus vaccine;
            Pneumovax 23 (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6311
            ATC code: J07AL01
            Product: D08776<JP/US>
EFFICACY    Active immunization (pneumococcal)
  DISEASE   Prevention of pneumococcal disease [DS:H01321]
COMMENT     23 serotypes contained in the vaccine (1, 2, 3, 4, 5, 6B, 7F, 8, 9N, 9V, 10A, 11A, 12F, 14, 15B, 17F, 18C, 19F, 19A, 20, 22F, 23F, and 33F)
INTERACTION  
DBLINKS     PubChem: 96025459
///
ENTRY       D08777                      Drug
NAME        Freeze-dried live attenuated varicella vaccine
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BK01
            Product: D08777<JP>
EFFICACY    Active immunization (varicella)
INTERACTION  
DBLINKS     PubChem: 96025460
///
ENTRY       D08778                      Drug
NAME        Hepatitis A vaccine inactivated;
            Freeze-dried, inactivated hepatitis A vaccine (JAN);
            Freeze-dried inactivated tissue cluture hepatitis A vaccine;
            Havrix (TN);
            Vaqta (TN);
            Aimmugen (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BC02
            Product: D08778<JP/US>
EFFICACY    Active immunization (hepatitis A)
INTERACTION  
DBLINKS     PubChem: 96025461
///
ENTRY       D08779                      Drug
NAME        pH4 Treated human normal immunoglobulin;
            Polyglobin N (TN);
            Hizentra (TN);
            Privigen (TN)
REMARK      Therapeutic category: 6343
            Product: D08779<JP>
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025462
///
ENTRY       D08780                      Drug
NAME        Human C1 inactivator, freeze-dried concentrated;
            Berinert P (TN)
REMARK      Therapeutic category: 6343
            ATC code: B06AC01
            Product: D08780<JP>
EFFICACY    Coagulation inhibitor
DBLINKS     PubChem: 96025463
///
ENTRY       D08781                      Drug
NAME        Polyethylene glycol treated human anti-HBs immunoglobulin;
            Hebsbulin-IH (TN)
REMARK      Therapeutic category: 6343
            Product: D08781<JP>
EFFICACY    Prophylactic (hepatitis B)
INTERACTION  
DBLINKS     PubChem: 96025464
///
ENTRY       D08782                      Drug
NAME        Polyethylene glycol treated human anti-tetanus immunoglobulin;
            Tetanobulin-IH (TN)
REMARK      Therapeutic category: 6343
            ATC code: J06BB02
            Chemical structure group: DG00670
            Product (DG00670): D08782<JP> D08791<JP> D08801<JP>
EFFICACY    Prophylactic (tetanus)
INTERACTION  
DBLINKS     PubChem: 96025465
///
ENTRY       D08783                      Drug
NAME        Polyethylene glycol treated human normal immunoglobulin;
            Venoglobulin-IH (TN)
REMARK      Therapeutic category: 6343
            Product: D08783<JP>
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025466
///
ENTRY       D08784                      Drug
NAME        Freeze-dried pH4 treated human normal immunoglobulin;
            Sanglopor (TN)
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025467
///
ENTRY       D08785                      Drug
NAME        Freeze-dried ion-exchange-resin treated human normal immunoglobulin;
            Gammagard (TN)
REMARK      Therapeutic category: 6343
            Product: D08785<JP>
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025468
///
ENTRY       D08786                      Drug
NAME        Freeze-dried sulfonated human normal immunoglobulin;
            Venilon-I (TN)
REMARK      Therapeutic category: 6343
            Product: D08786<JP>
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025469
///
ENTRY       D08787                      Drug
NAME        Freeze-dried pepsin treated human normal immunoglobulin;
            Globulin (TN)
REMARK      Therapeutic category: 6343
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025470
///
ENTRY       D08788                      Drug
NAME        Freeze-dried polyethylene glycol treated human normal immunoglobulin;
            Glovenin-I (TN)
REMARK      Therapeutic category: 6343
            Product: D08788<JP>
EFFICACY    Replenisher (gamma-globulin)
INTERACTION  
DBLINKS     PubChem: 96025471
///
ENTRY       D08789                      Drug
NAME        Freeze-dried human anti-D (Rho) immunoglobulin;
            Anti D globulin (TN)
REMARK      Therapeutic category: 6343
            Product: D08789<JP>
EFFICACY    Immunosuppressant
INTERACTION  
DBLINKS     PubChem: 96025472
///
ENTRY       D08790                      Drug
NAME        Freeze-dried human anti-HBs immunoglobulin;
            Hebsbulin (TN)
REMARK      Therapeutic category: 6343
            Product: D08790<JP>
EFFICACY    Prophylactic (hepatitis B)
INTERACTION  
DBLINKS     PubChem: 96025473
///
ENTRY       D08791                      Drug
NAME        Freeze-dried human anti-tetanus immunoglobulin;
            Tetanothera (TN)
REMARK      Therapeutic category: 6343
            ATC code: J06BB02
            Chemical structure group: DG00670
            Product (DG00670): D08782<JP> D08791<JP> D08801<JP>
EFFICACY    Prophylactic (tetanus)
INTERACTION  
DBLINKS     PubChem: 96025474
///
ENTRY       D08792                      Drug
NAME        Freeze-dried human fibrinogen;
            Fibrinogen HT-Wf (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BB01 B02BC30
            Chemical structure group: DG00167
            Product (DG00167): D08792<JP>
            Product (mixture): D08812<JP>
EFFICACY    Hemostatic, Replenisher (fibrinogen)
INTERACTION  
DBLINKS     PubChem: 96025475
///
ENTRY       D08793                      Drug
NAME        Human blood-coagulation factor eight inhibitor bypassing activity complex, dried;
            Feiba (TN)
REMARK      Therapeutic category: 6343
            Product: D08793<JP>
EFFICACY    Bleeding suppressant
INTERACTION  
DBLINKS     PubChem: 96025476
///
ENTRY       D08794                      Drug
NAME        Human blood-coagulation factor IX complex, dried;
            PPSB-HT (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
INTERACTION  
DBLINKS     PubChem: 96025477
///
ENTRY       D08795                      Drug
NAME        Human anti-thrombin III, freeze-dried concentrated;
            Neuart (TN)
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
REMARK      Therapeutic category: 6343
            Product: D08795<JP>
EFFICACY    Anticoagulant
COMMENT     Antithrombin binds to thrombin and makes thrombin inactivetad
            See Antithrombin III [HSA:462] [KO:K03911]
INTERACTION  
DBLINKS     PubChem: 96025478
///
ENTRY       D08796                      Drug
NAME        Human activated protein C, freeze-dried concentrated;
            Anact C (TN)
REMARK      Therapeutic category: 6343
            ATC code: B01AD12
            Product: D08796<JP>
EFFICACY    Antithrombotic, Replenisher (protein C)
COMMENT     See Protein C [HSA:5624] [KO:K01344]
INTERACTION  
DBLINKS     PubChem: 96025479
///
ENTRY       D08797                      Drug
NAME        Freeze-dried human blood-coagulation factor IX;
            Coagulation factor IX (recombinant);
            Novact M (TN);
            Rebinyn (TN);
            Rixubis (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
  DISEASE   Hemophilia B [DS:H00219]
COMMENT     See coagulation factor IXa [HSA:2158] [KO:K01321]
INTERACTION  
DBLINKS     PubChem: 96025480
///
ENTRY       D08798                      Drug
NAME        Freeze-dried human blood-coagulation factor VIII;
            Conco-eight-HT (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     See coagulation factor VIII [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     PubChem: 96025481
///
ENTRY       D08799                      Drug
NAME        Human anti-HBs immunoglobulin;
            Hepatothera (TN)
REMARK      Therapeutic category: 6343
            Product: D08799<JP>
EFFICACY    Prophylactic (hepatitis B)
INTERACTION  
DBLINKS     PubChem: 96025482
///
ENTRY       D08800                      Drug
NAME        Human haptoglobin;
            Haptoglobin (TN)
REMARK      Therapeutic category: 6343
            Product: D08800<JP>
EFFICACY    Antihemoglobinemia
COMMENT     Plasma glycoprotein
DBLINKS     PubChem: 96025483
///
ENTRY       D08801                      Drug
NAME        Human anti-tetanus immunoglobulin;
            Tetagam P (TN)
REMARK      Therapeutic category: 6343
            ATC code: J06BB02
            Chemical structure group: DG00670
            Product (DG00670): D08782<JP> D08791<JP> D08801<JP>
EFFICACY    Prophylactic (tetanus)
INTERACTION  
DBLINKS     PubChem: 96025484
///
ENTRY       D08802                      Drug
NAME        Human blood-coagulation factor XIII fraction, dried;
            Fibrogammin P (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD07
            Product: D08802<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     See blood coagulation factor VIII [HSA:2162 2165] [KO:K03917 K03906]
INTERACTION  
DBLINKS     PubChem: 96025485
///
ENTRY       D08803                      Drug
NAME        Varicella virus antigen
REMARK      Therapeutic category: 6351
            Product: D08803<JP/US>
EFFICACY    Diagnostic (Varicella)
DBLINKS     PubChem: 96025486
///
ENTRY       D08804            Mixture   Drug
NAME        Freeze-dried live attenuated measles-rubella combined vaccine;
            Mearubik (TN)
COMPONENT   Freeze-dried live attenuated measles vaccine [DR:D04866], Freeze-dried live attenuated rubella vaccine [DR:D06512]
CLASS       Vaccine
             DG01687  Live vaccine
REMARK      Therapeutic category: 6369
            Product: D08804<JP>
EFFICACY    Active immunization
INTERACTION  
DBLINKS     PubChem: 96025487
///
ENTRY       D08805                      Drug
NAME        Interferon gamma-n1 (JAN);
            Ogamma (TN)
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB03
            Chemical structure group: DG00737
            Product (DG00737): D00747<US> D03357<JP>
EFFICACY    Immunomodulator, Biological response modifier
TARGET      IFNGR1 (CD119) [HSA:3459] [KO:K05132]
            IFNGR2 [HSA:3460] [KO:K05133]
INTERACTION  
DBLINKS     PubChem: 96025488
///
ENTRY       D08806            Mixture   Drug
NAME        Histamine dihydrochloride and human normal immunoglobulin;
            Histaglobin (TN)
COMPONENT   Histamine dihydrochloride [DR:D04444], Human normal immunoglobulin [DR:D06458]
REMARK      Therapeutic category: 6399
            Product: D08806<JP>
EFFICACY    Antiallergic, Eosinophil infiltration inhibitor
INTERACTION  
DBLINKS     PubChem: 96025489
///
ENTRY       D08807                      Drug
NAME        Anti-human T-lymphocyte immunoglobulin, rabbit (JAN);
            Zetbulin (TN)
EFFICACY    Immunosuppressant
DBLINKS     PubChem: 96025490
///
ENTRY       D08808                      Drug
NAME        Anti-human thymocyte immunoglobulin, equine (JAN);
            Lymphoglobuline (TN)
EFFICACY    Immunosuppressant
DBLINKS     PubChem: 96025491
///
ENTRY       D08809            Formula   Drug
NAME        Aromatic powder;
            Cinnamon bark, zanthoxylum fruit and ginger;
            Aromatic powder (TN)
COMPONENT   Cinnamon bark [DR:D06712], Zanthoxylum fruit [DR:D06733], Ginger [DR:D06744]
REMARK      Therapeutic category: 7143
            Product: D08809<JP>
EFFICACY    Stomachic, Pharmaceutic aid (perfume)
DBLINKS     PubChem: 96025492
///
ENTRY       D08810            Mixture   Drug
NAME        Quinine hydrochloride, sodium chloride, tartaric acid and sucrose
COMPONENT   Quinine hydrochloride [DR:D02261], Sodium chloride [DR:D02056], Tartaric acid [DR:D00103], Sucrose [DR:D00025]
REMARK      Therapeutic category: 7229
            Product: D08810<JP>
EFFICACY    Diagnostic (taste)
COMMENT     sweetnes: Sucrose [DR:D00025], saltiness: Sodium chloride [DR:D02056]; sourness: Tartaric acid [DR:D00103]; bitterness: Quinine hydrochloride [DR:D02261]
DBLINKS     PubChem: 96025493
///
ENTRY       D08811            Mixture   Drug
NAME        Dicyclohexyl ammonium nitrite and benzalkonium chloride;
            Lades A (TN)
COMPONENT   Dicyclohexyl ammonium nitrite, Benzalkonium chloride [DR:D00857]
EFFICACY    Disinfectant
DBLINKS     PubChem: 96025494
///
ENTRY       D08812            Mixture   Drug
NAME        Factor XIII with fibrinogen;
            Aprotinin, thrombin, human blood-coagulation factor XIII fraction, calcium chloride hydrate and freeze-dried human fibrinogen;
            Beriplast P combi-set (TN)
COMPONENT   Aprotinin [DR:D02971], Thrombin [DR:D00090], Human blood-coagulation factor XIII fraction, Calcium chloride hydrate [DR:D02256], Freeze-dried human fibrinogen [DR:D08792]
REMARK      Therapeutic category: 6349
            Product: D08812<JP>
EFFICACY    Surgical aid (tissue adhesive)
INTERACTION  
DBLINKS     PubChem: 96025495
///
ENTRY       D08813            Mixture   Drug
NAME        Aprotinin, thrombin and human fibrinogen;
            Tachocomb (TN)
COMPONENT   Aprotinin [DR:D02971], Thrombin [DR:D00090], Human fibrinogen [DR:D08792]
EFFICACY    Surgical aid (tissue adhesive)
DBLINKS     PubChem: 96025496
///
ENTRY       D08814            Mixture   Drug
NAME        Potassium chloride, calcium chloride hydrate, sodium chloride, magnesium chloride and Sodium bicarbonate;
            Miotecter (TN)
COMPONENT   Potassium chloride [DR:D02060], Calcium chloride hydrate [DR:D02256], Sodium chloride [DR:D02056], Magnesium chloride [DR:D04834], Sodium bicarbonate [DR:D01203]
REMARK      Therapeutic category: 7990
            Product: D08814<JP>
EFFICACY    Surgical aid (cardioplegic solution, cardioplegia)
INTERACTION  
DBLINKS     PubChem: 96025497
///
ENTRY       D08815            Mixture   Drug
NAME        Monobasic sodium phosphate monohydrate and dibasic sodium phosphate anhydrous;
            Z-521;
            Visiclear (TN)
COMPONENT   Monobasic sodium phosphate monohydrate, Dibasic sodium phosphate anhydrous
REMARK      Therapeutic category: 3229 7990
            Product: D08815<JP/US>
EFFICACY    Antihypophosphatemia, Laxative
INTERACTION  
DBLINKS     PubChem: 96025498
///
ENTRY       D08816            Mixture   Drug
NAME        Potassium chloride, sodium chloride, sodium bicarbonate and sodium sulfate, dried;
            Niflec (TN)
COMPONENT   Potassium chloride [DR:D02060], Sodium chloride [DR:D02056], Sodium bicarbonate [DR:D01203], Sodium sulfate, dried [DR:D01732]
REMARK      Therapeutic category: 7990
            Product: D08816<JP>
EFFICACY    Laxative
DBLINKS     PubChem: 96025499
///
ENTRY       D08817            Mixture   Drug
NAME        Tetramethylthiuram disulfide and beta-ethoxyethyl methacryl resin;
            Nobecutane L (TN)
COMPONENT   Tetramethylthiuram disulfide [DR:D06114], Beta-ethoxyethyl methacryl resin
EFFICACY    Bactericidal dressing
DBLINKS     PubChem: 96025500
///
ENTRY       D08818                      Drug
NAME        Concentrated frozen-thawed human red blood cells;
            Frozen thawed red cell (FTRC) (TN);
            Frozen thawed red cell  -leukocytes reduced  (FTRC-LR) (TN);
            Irradiated frozen thawed red cell (Ir-FTRC) (TN);
            Irradiated frozen thawed red cell -leukocytes reduced (Ir-FTRC-LR) (TN)
REMARK      Therapeutic category: 6342
            Product: D08818<JP>
EFFICACY    Replenisher (erythrocyte)
DBLINKS     PubChem: 96025501
///
ENTRY       D08819                      Drug
NAME        Synthetic blood;
            Blood for exchange transfusion (BET) (TN);
            Blood for exchange transfusion -leukocytes reduced (BET-LR) (TN);
            Irradiated blood for exchange transfusion (Ir-BET) (TN);
            Irradiated blood for exchange transfusion -leukocytes reduced (Ir-BET-LR) (TN)
EFFICACY    Blood replenisher
DBLINKS     PubChem: 96025502
///
ENTRY       D08820                      Drug
NAME        Fresh-frozen human plasma;
            Fresh frozen plasma (FFP) (TN);
            Fresh frozen plasma -leukocytes reduced (FFP-LR)
REMARK      Therapeutic category: 6342
            Product: D08820<JP>
EFFICACY    Replenisher (plasma)
DBLINKS     PubChem: 96025503
///
ENTRY       D08821                      Drug
NAME        Concentrated human red blood cells;
            Red cells concentrates -leukocytes reduced (RCC-LR) (TN);
            Irradiated red cells concentrates -leukocytes reduced (Ir-RCC-LR) (TN)
EFFICACY    Replenisher (erythrocyte)
DBLINKS     PubChem: 96025504
///
ENTRY       D08822                      Drug
NAME        Washed human red blood cells;
            Washed red cells -leukocytes reduced (WRC-LR) (TN);
            Irradiated washed red cells -leukocytes reduced (Ir-WRC-LR) (TN)
REMARK      Therapeutic category: 6342
            Product: D08822<JP>
EFFICACY    Replenisher (erythrocyte)
DBLINKS     PubChem: 96025505
///
ENTRY       D08823                      Drug
NAME        Placenta extract;
            Melsmon (TN)
REMARK      Therapeutic category: 3259
            Product: D08823<JP>
EFFICACY    Tissue therapy agent
INTERACTION  
DBLINKS     PubChem: 96025506
///
ENTRY       D08824            Mixture   Drug
NAME        Cyanocobalamin and lamb's gastric mucosa extract;
            Gastropylore (TN)
COMPONENT   Cyanocobalamin [DR:D00166], Lamb's gastric mucosa extract
EFFICACY    Digestant
DBLINKS     PubChem: 96025507
///
ENTRY       D08825                      Drug
NAME        Hemolingual;
            Hemolingual (TN)
REMARK      Therapeutic category: 2559
            Product: D08825<JP>
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 96025508
///
ENTRY       D08826                      Drug
NAME        Killed escherichia coli suspension;
            Posterisan (TN)
REMARK      Product (mixture): D08827<JP> D08828<JP>
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 96025509
///
ENTRY       D08827            Mixture   Drug
NAME        Hydrocortisone and killed escherichia coli suspension;
            Posterisan forte (TN)
COMPONENT   Hydrocortisone [DR:D00088], Killed bacillus coli [DR:D08826]
REMARK      Therapeutic category: 2559
            Product: D08827<JP>
EFFICACY    Hemorrhoid agent
DBLINKS     PubChem: 96025510
///
ENTRY       D08828            Mixture   Drug
NAME        Eksalb;
            Eksalb (TN)
COMPONENT   Hydrocortisone [DR:D00088], Killed bacillus coli [DR:D08826], Killed staphylococcal, Killed chain cocci, Killed pseudomonad aeruginosa
REMARK      Therapeutic category: 2649
            Product: D08828<JP>
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025511
///
ENTRY       D08829            Mixture   Drug
NAME        Hydroxocobalamin acetate, pyridoxal phosphate hydrate, fursultiamine hydrochloride and riboflavin;
            Vitaneurin-capsule (TN)
COMPONENT   Hydroxocobalamin acetate [DR:D02707], Pyridoxal phosphate hydrate [DR:D00006], Fursultiamine hydrochloride [DR:D03321], Riboflavin [DR:D00050]
REMARK      Therapeutic category: 3179
            Product: D08829<JP>
EFFICACY    Supplement (B vitamin complex)
INTERACTION  
DBLINKS     PubChem: 96025512
///
ENTRY       D08830            Mixture   Drug
NAME        Retinol palmitate, thiamine nitrate, riboflavin, pyridoxine hydrochloride, cyanocobalamin, ascorbic acid, ergocalciferol, tocopherol acetate, calcium pantothenate, nicotinamide and folic acid;
            Panvitan (TN)
COMPONENT   Retinol palmitate [DR:D00164], Thiamine nitrate [DR:D03277], Riboflavin [DR:D00050], Pyridoxine hydrochloride [DR:D02179], Cyanocobalamin [DR:D00166], Ascorbic acid [DR:D00018], Ergocalciferol [DR:D00187], Tocopherol acetate [DR:D01735], Calcium pantothenate [DR:D01082], Nicotinamide [DR:D00036], Folic acid [DR:D00070]
REMARK      Therapeutic category: 3179
            Product: D08830<JP>
EFFICACY    Supplement (vitamin complex)
DBLINKS     PubChem: 96025513
///
ENTRY       D08831                      Drug
NAME        Special powdered milk;
            GSD formula (TN)
REMARK      Therapeutic category: 3279
            Product: D08831<JP>
EFFICACY    Maple syrup urine disease agent, Phenylketoniuria agent
DBLINKS     PubChem: 96025514
///
ENTRY       D08832                      Drug
NAME        Digestive enzyme preparation;
            Politose (TN)
REMARK      Therapeutic category: 2331 2339
            Product: D08832<JP>
EFFICACY    Digestant (enzyme)
INTERACTION  
DBLINKS     PubChem: 96025515
///
ENTRY       D08833                      Drug
NAME        Digestive enzyme with bionattomin;
            Shin dreiase (TN)
EFFICACY    Digestant (enzyme)
INTERACTION  
DBLINKS     PubChem: 96025516
///
ENTRY       D08834                      Drug
NAME        Stomachic and digestive;
            Ohara (TN)
REMARK      Therapeutic category: 2339
            Product: D08834<JP>
EFFICACY    Digestant, Stomachic
INTERACTION  
DBLINKS     PubChem: 96025517
///
ENTRY       D08835            Mixture   Drug
NAME        Zinc oxide, lard, hardened oil and white beeswax;
            Wilson's (TN)
COMPONENT   Zinc oxide [DR:D01170], Lard [DR:D05301], Hardened oil, White beeswax [DR:D04969]
EFFICACY    Anti-inflammatory, Astringent
DBLINKS     PubChem: 96025518
///
ENTRY       D08836                      Drug
NAME        Acesulfame potassium (NF)
FORMULA     C4H4NO4S. K
EXACT_MASS  200.9498
MOL_WEIGHT  201.2422
EFFICACY    Pharmaceutic aid (sweetener)
COMMENT     food additives
            sweetener
TARGET      TAS1R2 [HSA:80834] [KO:K04625]
            TAS1R3 [HSA:83756] [KO:K04626]
DBLINKS     CAS: 55589-62-3
            PubChem: 96025519
            ChEBI: 184415
            LigandBox: D08836
            NIKKAJI: J269.091H J303.707J
ATOM        11
            1   C8y C    17.7800  -16.0300
            2   C8x C    17.7800  -17.4300
            3   C8y C    18.9924  -18.1300
            4   N4x N    20.2049  -17.4300 #-
            5   S2x S    20.2049  -16.0300
            6   O2x O    18.9924  -15.3300
            7   O3c O    21.5572  -16.3923
            8   O3c O    20.7441  -14.7278
            9   O5x O    18.9924  -19.5298
            10  C1a C    16.5676  -15.3300
            11  Z   K    22.7500  -18.5500 #+
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     5   8 2
            9     3   9 2
            10    1  10 1
///
ENTRY       D08837                      Drug
NAME        Aclidinium bromide (JAN/USAN/INN);
            Tudorza pressair (TN);
            Eklira genuair (TN)
FORMULA     C26H30NO4S2. Br
EXACT_MASS  563.08
MOL_WEIGHT  564.5547
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG02973  BCHE substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG01915  CYP3A5 inhibitor
REMARK      Therapeutic category: 2259
            ATC code: R03BB05
            Product: D08837<JP/US>
            Product (mixture): D11857<US>
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: BCHE [HSA:590]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
DBLINKS     CAS: 320345-99-1
            PubChem: 96025520
            ChEBI: 65344
            LigandBox: D08837
ATOM        34
            1   C1d C    23.0773  -15.4815
            2   C8y C    23.0773  -14.0754
            3   C7a C    21.8117  -16.1847
            4   O7a O    20.6165  -15.4815
            5   O6a O    21.8117  -17.5908
            6   C1y C    19.4214  -16.1847
            7   C1y C    18.1559  -15.4815
            8   C1x C    19.4214  -17.6611
            9   C1x C    16.8903  -16.1847
            10  C1x C    18.5777  -16.7471
            11  N2y N    18.1559  -18.3642 #+
            12  C1x C    16.8903  -17.5908
            13  C1x C    17.7339  -16.9580
            14  O1a O    24.2725  -14.7785
            15  C1b C    18.1559  -19.7703
            16  C8x C    24.2149  -13.2489
            17  C8x C    23.7804  -11.9116
            18  C8x C    22.3743  -11.9116
            19  S2x S    21.9398  -13.2489
            20  C1b C    16.9381  -20.4734
            21  C1b C    15.7373  -19.7799
            22  O2a O    14.5447  -20.4684
            23  C8y C    13.3483  -19.7774
            24  C8x C    13.3483  -18.3644
            25  C8x C    12.1306  -17.6613
            26  C8x C    10.9129  -18.3644
            27  C8x C    10.9128  -19.7773
            28  C8x C    12.1305  -20.4805
            29  C8y C    24.0532  -16.7238
            30  C8x C    24.5155  -18.0413
            31  C8x C    25.9112  -18.0087
            32  C8x C    26.3117  -16.6712
            33  S2x S    25.1634  -15.8771
            34  X   Br   11.7579  -13.5833 #-
BOND        37
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     3   5 2
            5     6   4 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  12 1
            14   11  13 1
            15    1  14 1
            16   11  15 1
            17    2  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    2  19 1
            22   15  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   29  33 1
            37    1  29 1
///
ENTRY       D08838                      Drug
NAME        Acotiamide hydrochloride (USAN);
            Acotiamide hydrochloride hydrate (JAN)
FORMULA     C21H30N4O5S. 3H2O. HCl
EXACT_MASS  540.2021
MOL_WEIGHT  541.0585
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Therapeutic category: 2399
            Product: D08838<JP>
EFFICACY    Prokinetic, Acetylcholinesterase inhibitor
COMMENT     Treatment of functional dyspepsia
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 773092-05-0
            PubChem: 96025521
            LigandBox: D08838
ATOM        35
            1   C8y C    26.4600  -16.9400
            2   N1b N    27.8600  -16.9400
            3   S2x S    25.6200  -15.8200
            4   C8x C    24.2900  -16.2400
            5   C8y C    24.2900  -17.6400
            6   N5x N    25.6200  -18.0600
            7   C5a C    28.5600  -15.7500
            8   C8y C    29.9600  -15.7500
            9   C8x C    30.6600  -16.9400
            10  C8y C    32.0600  -16.9400
            11  C8y C    32.7600  -15.7500
            12  C8x C    32.0600  -14.5600
            13  C8y C    30.6600  -14.5600
            14  C5a C    23.1000  -18.3400
            15  N1b N    21.9100  -17.6400
            16  C1b C    20.6500  -18.3400
            17  C1b C    19.4600  -17.6400
            18  N1c N    18.2700  -18.3400
            19  C1c C    17.0100  -17.6400
            20  C1a C    15.8200  -18.3400
            21  O5a O    23.1000  -19.7400
            22  C1c C    18.2700  -19.7400
            23  C1a C    17.0100  -20.4400
            24  C1a C    19.4600  -20.4400
            25  C1a C    17.0100  -16.2400
            26  O5a O    27.8600  -14.5600
            27  O1a O    29.9600  -13.3000
            28  O2a O    34.1600  -15.7500
            29  O2a O    32.7600  -18.2000
            30  C1a C    32.0600  -19.3900
            31  C1a C    34.8600  -14.5600
            32  X   Cl   25.4100  -22.5400
            33  O0  O    25.5500  -24.5000
            34  O0  O    25.5500  -24.5000
            35  O0  O    25.5500  -24.5000
BOND        32
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 2
            23   18  22 1
            24   22  23 1
            25   22  24 1
            26   19  25 1
            27    7  26 2
            28   13  27 1
            29   11  28 1
            30   10  29 1
            31   29  30 1
            32   28  31 1
BRACKET     1    23.5900  -25.3400   23.5900  -23.6600
            1    26.4600  -23.6600   26.4600  -25.3400
            1  3
  ORIGINAL  1   33
  REPEAT    1   34  35
///
ENTRY       D08839                      Drug
NAME        Adipic acid (NF)
FORMULA     C6H10O4
EXACT_MASS  146.0579
MOL_WEIGHT  146.1412
REMARK      Same as: C06104
EFFICACY    Pharmaceutic aid (stabilizing, table disintegrant)
DBLINKS     CAS: 124-04-9
            PubChem: 96025522
            ChEBI: 30832
            PDB-CCD: 0L1
            LigandBox: D08839
            NIKKAJI: J10.057I
ATOM        10
            1   C6a C    22.3300  -17.2200
            2   C1b C    23.5200  -16.5200
            3   O6a O    21.0700  -16.5200
            4   O6a O    22.3300  -18.6200
            5   C1b C    24.7100  -17.2200
            6   C1b C    25.9700  -16.5200
            7   C1b C    27.1600  -17.2200
            8   C6a C    28.3500  -16.5200
            9   O6a O    29.6100  -17.2200
            10  O6a O    28.3500  -15.1200
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       D08840                      Drug
NAME        Adipiplon (USAN)
FORMULA     C18H18FN7
EXACT_MASS  351.1608
MOL_WEIGHT  351.3808
CLASS       Neuropsychiatric agent
             DG01836  Non-benzodiazepine sedative-hypnotics
EFFICACY    Sedative-hypnotic
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 840486-93-3
            PubChem: 96025523
            LigandBox: D08840
ATOM        26
            1   N5x N    18.3400   -3.8500
            2   C8y C    18.3400   -5.2500
            3   C8y C    19.5300   -5.9500
            4   C8y C    20.7200   -5.2500
            5   N4y N    20.7200   -3.8500
            6   C8x C    19.5300   -3.1500
            7   N5x N    22.0500   -5.6700
            8   C8y C    22.8900   -4.5500
            9   N5x N    22.0500   -3.4300
            10  C1a C    24.2900   -4.5500
            11  C1b C    19.5300   -7.3500
            12  C1b C    17.1500   -5.9500
            13  N4y N    15.8900   -5.2500
            14  C8x C    15.4844   -3.8327
            15  C8x C    14.1254   -3.8827
            16  N5x N    13.6663   -5.1847
            17  C8y C    14.7606   -6.0410
            18  C8y C    14.7406   -7.4000
            19  N5x N    13.5290   -8.1357
            20  C8x C    13.5090   -9.4947
            21  C8x C    14.6586  -10.2688
            22  C8x C    15.9388   -9.5197
            23  C8y C    15.9588   -8.1607
            24  X   F    17.1838   -7.4937
            25  C1b C    20.7200   -8.0500
            26  C1a C    21.9800   -7.3500
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    3  11 1
            13    2  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1
            28   11  25 1
            29   25  26 1
///
ENTRY       D08841                      Drug
NAME        Agatolimod (USAN)
FORMULA     C236H326N70O133P23S23
EXACT_MASS  7715.8439
MOL_WEIGHT  7721.3944
REMARK      Chemical structure group: DG01428
EFFICACY    Antineoplastic, Toll-like receptor agonist
COMMENT     Oligonucleotide
TARGET      TLR9 (CD289) [HSA:54106] [KO:K10161]
DBLINKS     CAS: 207623-20-9
            PubChem: 96025524
///
ENTRY       D08842                      Drug
NAME        Agatolimod sodium (USAN)
FORMULA     C236H303N70O133P23S23Na23
EXACT_MASS  8221.4287
MOL_WEIGHT  8226.9764
REMARK      Chemical structure group: DG01428
EFFICACY    Antineoplastic, Toll-like receptor agonist
COMMENT     Oligonucleotide
TARGET      TLR9 (CD289) [HSA:54106] [KO:K10161]
DBLINKS     CAS: 541547-35-7
            PubChem: 96025525
///
ENTRY       D08843                      Drug
NAME        Albiglutide (USAN);
            Albiglutide (genetical recombination) (JAN);
            Tanzeum (TN)
FORMULA     C3232H5032N864O979S41
EXACT_MASS  72923.9078
MOL_WEIGHT  72970.4029
SEQUENCE    HGEGTFTSDV SSYLEGQAAK EFIAWLVKGR HGEGTFTSDV SSYLEGQAAK EFIAWLVKGR
            DAHKSEVAHR FKDLGEENFK ALVLIAFAQY LQQCPFEDHV KLVNEVTEFA KTCVADESAE
            NCDKSLHTLF GDKLCTVATL RETYGEMADC CAKQEPERNE CFLQHKDDNP NLPRLVRPEV
            DVMCTAFHDN EETFLKKYLY EIARRHPYFY APELLFFAKR YKAAFTECCQ AADKAACLLP
            KLDELRDEGK ASSAKQRLKC ASLQKFGERA FKAWAVARLS QRFPKAEFAE VSKLVTDLTK
            VHTECCHGDL LECADDRADL AKYICENQDS ISSKLKECCE KPLLEKSHCI AEVENDEMPA
            DLPSLAADFV ESKDVCKNYA EAKDVFLGMF LYEYARRHPD YSVVLLLRLA KTYETTLEKC
            CAAADPHECY AKVFDEFKPL VEEPQNLIKQ NCELFEQLGE YKFQNALLVR YTKKVPQVST
            PTLVEVSRNL GKVGSKCCKH PEAKRMPCAE DYLSVVLNQL CVLHEKTPVS DRVTKCCTES
            LVNRRPCFSA LEVDETYVPK EFNAETFTFH ADICTLSEKE RQIKKQTALV ELVKHKPKAT
            KEQLKAVMDD FAAFVEKCCK ADDKETCFAE EGKKLVAASQ AALGL
            (Disulfide bridge: 113-122, 135-151, 150-161, 184-229, 228-237, 260-306, 305-313, 325-339, 338-349, 376-421, 420-429-, 452-498, 497-508, 521-537, 536-547, 574-619, 618-627)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      ATC code: A10BJ04
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     GLP-1 [HSA:2641] [KO:K05259] analog - Albumin conjugate
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 782500-75-8
            PubChem: 96025526
///
ENTRY       D08844                      Drug
NAME        Albinterferon alfa-2b (USAN)
FORMULA     C3796H5937N1015O1143S50
EXACT_MASS  85629.3683
MOL_WEIGHT  85684.1217
SEQUENCE    DAHKSEVAHR FKDLGEENFK ALVLIAFAQY LQQCPFEDHV KLVNEVTEFA KTCVADESAE
            NCDKSLHTLF GDKLCTVATL RETYGEMADC CAKQEPERNE CFLQHKDDNP NLPRLVRPEV
            DVMCTAFHDN EETFLKKYLY EIARRHPYFY APELLFFAKR YKAAFTECCQ AADKAACLLP
            KLDELRDEGK ASSAKQRLKC ASLQKFGERA FKAWAVARLS QRFPKAEFAE VSKLVTDLTK
            VHTECCHGDL LECADDRADL AKYICENQDS ISSKLKECCE KPLLEKSHCI AEVENDEMPA
            DLPSLAADFV ESKDVCKNYA EAKDVFLGMF LYEYARRHPD YSVVLLLRLA KTYETTLEKC
            CAAADPHECY AKVFDEFKPL VEEPQNLIKQ NCELFEQLGE YKFQNALLVR YTKKVPQVST
            PTLVEVSRNL GKVGSKCCKH PEAKRMPCAE DYLSVVLNQL CVLHEKTPVS DRVTKCCTES
            LVNRRPCFSA LEVDETYVPK EFNAETFTFH ADICTLSEKE RQIKKQTALV ELVKHKPKAT
            KEQLKAVMDD FAAFVEKCCK ADDKETCFAE EGKKLVAASQ AALGLCDLPQ THSLGSRRTL
            MLLAQMRRIS LFSCLKDRHD FGFPQEEFGN QFQKAETIPV LHEMIQQIFN LFSTKDSSAA
            WDETLLDKFY TELYQQLNDL EACVIQGVGV TETPLMKEDS ILAVRKYFQR ITLYLKEKKY
            SPCAWEVVRA EIMRSFSLST NLQESLRSKE
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB12
EFFICACY    Antiviral, Biological response modifier
COMMENT     Treatment of chronic hepatitis C
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 472960-22-8
            PubChem: 96025527
///
ENTRY       D08845                      Drug
NAME        Aleglitazar (USAN)
FORMULA     C24H23NO5S
EXACT_MASS  437.1297
MOL_WEIGHT  437.5081
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) agonist
COMMENT     Treatment of type II diabetes
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
            NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 475479-34-6
            PubChem: 96025528
            PDB-CCD: RO7
            LigandBox: D08845
ATOM        31
            1   C8y C    16.4500  -20.5800
            2   C8y C    16.4500  -21.9800
            3   C8x C    17.6624  -22.6800
            4   C8x C    18.8749  -21.9800
            5   C8y C    18.8749  -20.5800
            6   C8y C    17.6624  -19.8800
            7   O2a O    15.2376  -22.6800
            8   C1b C    14.0421  -21.9896
            9   C1b C    12.8547  -22.6751
            10  C8y C    11.6635  -21.9871
            11  C8y C    11.6563  -20.5804
            12  O2x O    10.3189  -20.1529
            13  C8y C     9.4990  -21.2926
            14  N5x N    10.3297  -22.4246
            15  C1a C    12.8066  -19.7355
            16  C8y C     8.1201  -21.2990
            17  C8x C     7.4062  -20.0756
            18  C8x C     6.0062  -20.0822
            19  C8x C     5.3119  -21.2979
            20  C8x C     6.0258  -22.5212
            21  C8x C     7.4258  -22.5146
            22  S2x S    17.3714  -18.5106
            23  C8x C    15.9790  -18.3642
            24  C8x C    15.4096  -19.6432
            25  C1b C    20.1060  -19.8690
            26  C1c C    21.3112  -20.5647
            27  C6a C    22.4935  -19.8819
            28  O6a O    23.6875  -20.5712
            29  O6a O    22.4935  -18.4802
            30  O2a O    21.3116  -21.9796
            31  C1a C    22.5005  -22.6659
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   11  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24    6  22 1
            25   22  23 1
            26   23  24 2
            27    1  24 1
            28    5  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   26  30 1 #Up
            34   30  31 1
///
ENTRY       D08846                      Drug
NAME        Alfadex (INN/NF)
FORMULA     C36H60O30
EXACT_MASS  972.3169
MOL_WEIGHT  972.8436
EFFICACY    Pharmaceutic aid (solubilizing, stabilizing)
DBLINKS     CAS: 10016-20-3
            PubChem: 96025529
            PDB-CCD: ACX
            LigandBox: D08846
            NIKKAJI: J209.149F
ATOM        66
            1   C1y C    27.4527  -11.2172
            2   C1y C    26.1319  -11.2225
            3   O2x O    25.4414  -12.4071
            4   C1y C    26.1414  -13.5862
            5   C1y C    27.4623  -13.5808
            6   C1y C    28.1527  -12.3963
            7   O2x O    26.1523  -16.2974
            8   C1y C    27.4731  -16.2921
            9   O2a O    28.1628  -14.8989
            10  C1y C    25.4618  -17.4820
            11  C1y C    26.1617  -18.6610
            12  C1y C    27.4826  -18.6557
            13  C1y C    28.1731  -17.4711
            14  O1a O    29.4735  -12.3909
            15  O1a O    28.1826  -19.8348
            16  O1a O    28.1432  -10.0326
            17  O1a O    29.4940  -17.4658
            18  O2a O    25.4320  -10.0434
            19  C1y C    23.6245  -10.0507
            20  C1y C    22.8645  -11.2356
            21  O2x O    22.8943  -18.6742
            22  C1y C    23.5943  -19.8532
            23  O2a O    25.4713  -19.8456
            24  C1y C    22.8550   -8.9421
            25  C1y C    21.5341   -8.8773
            26  C1y C    20.8437  -10.0619
            27  O2x O    21.5436  -11.2409
            28  C1y C    21.5734  -18.6795
            29  C1y C    20.8831  -19.8641
            30  C1y C    21.5830  -21.0431
            31  C1y C    22.9038  -21.0378
            32  O1a O    23.6037  -22.2169
            33  O1a O    20.8342   -7.6982
            34  O1a O    23.5454   -7.6873
            35  O2a O    19.0362  -10.0691
            36  O1a O    20.8925  -22.2277
            37  O2a O    19.0755  -19.8714
            38  O2x O    19.0661  -17.5077
            39  C1y C    18.4451  -18.7622
            40  C1y C    18.4153  -11.2535
            41  C1y C    19.0457  -12.4327
            42  C1y C    17.0248  -11.2591
            43  C1y C    16.4039  -12.4434
            44  C1y C    17.0344  -13.6227
            45  O2x O    18.4247  -13.6171
            46  C1y C    18.4356  -16.3284
            47  C1y C    17.0453  -16.3340
            48  C1y C    16.4243  -17.5183
            49  C1y C    17.0547  -18.6976
            50  O1a O    16.3944  -10.0797
            51  O2a O    16.3447  -15.0159
            52  O1a O    15.0339  -17.5239
            53  O1a O    15.0136  -12.4490
            54  O1a O    16.4338  -19.8819
            55  C1b C    20.8562  -17.4363
            56  C1b C    19.1508  -15.1297
            57  C1b C    20.4167  -12.4269
            58  C1b C    23.5373  -12.4607
            59  C1b C    25.4462  -14.8127
            60  C1b C    24.0651  -17.4875
            61  O1a O    21.5684  -16.4441
            62  O1a O    20.5540  -15.1297
            63  O1a O    21.1183  -13.6421
            64  O1a O    23.1742  -13.8161
            65  O1a O    24.0908  -14.8706
            66  O1a O    23.3635  -16.2246
BOND        72
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1 #Down
            9     5   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    6  14 1 #Up
            16   12  15 1 #Up
            17    1  16 1 #Down
            18   13  17 1 #Down
            19    2  18 1 #Down
            20   19  18 1 #Down
            21   19  20 1
            22   22  21 1
            23   22  23 1 #Down
            24   11  23 1 #Down
            25   19  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   20  27 1
            30   21  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   22  31 1
            35   31  32 1 #Down
            36   25  33 1 #Down
            37   24  34 1 #Up
            38   26  35 1 #Down
            39   30  36 1 #Up
            40   29  37 1 #Down
            41   38  39 1
            42   39  37 1 #Down
            43   40  35 1 #Down
            44   40  41 1
            45   40  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   41  45 1
            50   38  46 1
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   39  49 1
            55   42  50 1 #Up
            56   44  51 1 #Down
            57   47  51 1 #Down
            58   48  52 1 #Up
            59   43  53 1 #Down
            60   49  54 1 #Down
            61   28  55 1 #Up
            62   46  56 1 #Up
            63   41  57 1 #Up
            64   20  58 1 #Up
            65    4  59 1 #Up
            66   10  60 1 #Up
            67   55  61 1
            68   56  62 1
            69   57  63 1
            70   58  64 1
            71   59  65 1
            72   60  66 1
///
ENTRY       D08847                      Drug
NAME        Alferminogene tadenovec (USAN/INN)
EFFICACY    Angiogenesis promoter
COMMENT     Gene therapy product
            Adenovirus serotype 5 (Ad5) vector carrying FGF4 [HSA:2249]
            Treatment of coronary artery disease
DBLINKS     CAS: 473553-86-5
            PubChem: 96025530
///
ENTRY       D08848                      Drug
NAME        Alfimeprase (USAN/INN)
FORMULA     C985H1541N285O301S12
EXACT_MASS  22562.0686
MOL_WEIGHT  22576.2839
SEQUENCE    Ser Phe Pro Gln Arg Tyr Val Gln Leu Val Ile Val Ala Asp His Arg
            Met Asn Thr Lys Tyr Asn Gly Asp Ser Asp Lys Ile Arg Gln Trp Val
            His Gln Ile Val Asn Thr Ile Asn Glu Ile Tyr Arg Pro Leu Asn Ile
            Gln Phe Thr Leu Val Gly Leu Glu Ile Trp Ser Asn Gln Asp Leu Ile
            Thr Val Thr Ser Val Ser His Asp Thr Leu Ala Ser Phe Gly Asn Trp
            Arg Glu Thr Asp Leu Leu Arg Arg Gln Arg His Asp Asn Ala Gln Leu
            Leu Thr Ala Ile Asp Phe Asp Gly Asp Thr Val Gly Leu Ala Tyr Val
            Gly Gly Met Cys Gln Leu Lys His Ser Thr Gly Val Ile Gln Asp His
            Ser Ala Ile Asn Leu Leu Val Ala Leu Thr Met Ala His Glu Leu Gly
            His Asn Leu Gly Met Asn His Asp Gly Asn Gln Cys His Cys Gly Ala
            Asn Ser Cys Val Met Ala Ala Met Leu Ser Asp Gln Pro Ser Lys Leu
            Phe Ser Asp Cys Ser Lys Lys Lys Tyr Gln Thr Phe Leu Thr Val Asn
            Asn Pro Gln Cys Ile Leu Asn Lys Pro
            (Disulfide bridge: 116-196, 156-180, 158-163)
  TYPE      Peptide
SOURCE      Agkistrodon contortrix contortrix [TAX:8713]
EFFICACY    Antithrombotic
COMMENT     fibrinolytic zinc metalloproteinase
DBLINKS     CAS: 259074-76-5
            PubChem: 96025531
///
ENTRY       D08849                      Drug
NAME        Aluminum sulfate (USAN);
            Alminum sulfate hydrate
FORMULA     3SO4. 2Al. xH2O
EFFICACY    Anti-infective (topical), Antiperspirant, Astringent
DBLINKS     CAS: 17927-65-0
            PubChem: 96025532
            LigandBox: D08849
            NIKKAJI: J2.635.044A
ATOM        18
            1   Z   Al   15.1900  -15.1900 #3+
            2   S4a S    22.6800  -15.0500
            3   O1d O    21.2800  -15.0500
            4   O1d O    24.0800  -15.0500
            5   O1d O    22.6800  -13.6500 #-
            6   O1d O    22.6800  -16.4500 #-
            7   O0  O    29.0500  -14.9100
            8   Z   Al   15.1900  -15.1900 #3+
            9   S4a S    22.6800  -15.0500
            10  O1d O    21.2800  -15.0500
            11  O1d O    24.0800  -15.0500
            12  O1d O    22.6800  -13.6500 #-
            13  O1d O    22.6800  -16.4500 #-
            14  S4a S    22.6800  -15.0500
            15  O1d O    21.2800  -15.0500
            16  O1d O    24.0800  -15.0500
            17  O1d O    22.6800  -13.6500 #-
            18  O1d O    22.6800  -16.4500 #-
BOND        12
            1     2   3 2
            2     2   4 2
            3     2   5 1
            4     2   6 1
            5     9  10 2
            6     9  11 2
            7     9  12 1
            8     9  13 1
            9    14  15 2
            10   14  16 2
            11   14  17 1
            12   14  18 1
BRACKET     1    14.5600  -15.7500   14.5600  -14.5600
            1    16.4500  -14.4900   16.4500  -15.6800
            1  2
  ORIGINAL  1    1
  REPEAT    1    8
            2    20.7200  -17.0800   20.7200  -12.9500
            2    24.7800  -12.9500   24.7800  -17.0800
            2  3
  ORIGINAL  2    2   3   4   5   6
  REPEAT    2    9  10  11  12  13  14  15  16  17  18
            3    27.5100  -15.5400   27.5100  -13.9300
            3    29.5400  -13.9300   29.5400  -15.5400
            3  x
  ORIGINAL  3    7
  REPEAT    3 
///
ENTRY       D08850                      Drug
NAME        Amibegron (USAN/INN)
FORMULA     C22H26ClNO4
EXACT_MASS  403.155
MOL_WEIGHT  403.8991
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01237
EFFICACY    Antidepressant, beta3-Adrenergic receptor agonist
TARGET      ADRB3 [HSA:155] [KO:K04143]
INTERACTION  
DBLINKS     CAS: 121524-08-1
            PubChem: 96025533
            ChEBI: 188723
            LigandBox: D08850
            NIKKAJI: J440.826H
ATOM        28
            1   C8y C     9.5747  -16.1512
            2   C8x C     9.5747  -14.7530
            3   C8x C    10.8330  -14.0538
            4   C8x C    12.0914  -14.7530
            5   C8y C    12.0914  -16.1512
            6   C8x C    10.8330  -16.8503
            7   X   Cl    8.3862  -16.8503
            8   C1c C    13.2799  -16.8503
            9   C1b C    14.4683  -16.1512
            10  N1b N    15.6568  -16.8503
            11  O1a O    13.2100  -18.2485
            12  C1y C    16.8733  -16.1611
            13  C1x C    18.0532  -16.8553
            14  C8y C    19.2698  -16.1662
            15  C8y C    19.2813  -14.7680
            16  C1x C    18.1013  -14.0737
            17  C1x C    16.8849  -14.7629
            18  C8x C    20.4749  -16.8752
            19  C8y C    21.6915  -16.1861
            20  C8x C    21.7030  -14.7879
            21  C8x C    20.4979  -14.0788
            22  O2a O    22.8648  -16.8759
            23  C1b C    24.0864  -16.1835
            24  C7a C    25.2989  -16.8966
            25  O7a O    26.5093  -16.2110
            26  O6a O    25.2871  -18.3183
            27  C1b C    27.7064  -16.9154
            28  C1a C    28.9019  -16.2382
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Down
            12   12  10 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
///
ENTRY       D08851                      Drug
NAME        Amibegron hydrochloride (USAN)
FORMULA     C22H26ClNO4. HCl
EXACT_MASS  439.1317
MOL_WEIGHT  440.3601
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01237
EFFICACY    Antidepressant, beta3-Adrenergic receptor agonist
TARGET      ADRB3 [HSA:155] [KO:K04143]
INTERACTION  
DBLINKS     CAS: 121524-09-2
            PubChem: 96025534
            LigandBox: D08851
            NIKKAJI: J586.049K
ATOM        29
            1   C8y C    18.2639  -17.2135
            2   C8x C    18.2639  -15.8142
            3   C8x C    19.5233  -15.1145
            4   C8x C    20.7827  -15.8142
            5   C8y C    20.7827  -17.2135
            6   C8x C    19.5233  -17.9132
            7   X   Cl   17.0744  -17.9132
            8   C1c C    21.9721  -17.9132
            9   C1b C    23.1616  -17.2135
            10  N1b N    24.3510  -17.9132
            11  O1a O    21.9022  -19.3125
            12  C1y C    25.5405  -17.2135
            13  C1x C    26.7299  -17.9132
            14  C8y C    27.9194  -17.2135
            15  C8y C    27.9194  -15.8142
            16  C1x C    26.7999  -15.1145
            17  C1x C    25.5405  -15.8142
            18  C8x C    29.1088  -17.9132
            19  C8y C    30.3682  -17.2135
            20  C8x C    30.3682  -15.8142
            21  C8x C    29.1788  -15.1145
            22  O2a O    31.5577  -17.9132
            23  C1b C    32.7471  -17.2135
            24  C7a C    33.9366  -17.9132
            25  O7a O    35.1960  -17.2835
            26  O6a O    33.9366  -19.3825
            27  C1b C    36.3854  -17.9832
            28  C1a C    37.5749  -17.2835
            29  X   Cl   26.3101  -21.4116
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1 #Down
            12   12  10 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
///
ENTRY       D08852                      Drug
NAME        Amitivir (USAN/INN)
FORMULA     C3H2N4S
EXACT_MASS  126
MOL_WEIGHT  126.1398
EFFICACY    Antiviral
COMMENT     Antiinfluenza
DBLINKS     CAS: 111393-84-1
            PubChem: 96025535
            ChEBI: 177702
            LigandBox: D08852
            NIKKAJI: J371.911A
ATOM        8
            1   C8x C    25.7638  -21.9407
            2   N5x N    26.1489  -23.2873
            3   N5x N    27.5486  -23.3371
            4   C8y C    28.0286  -22.0214
            5   S2x S    26.9255  -21.1584
            6   N1b N    29.3657  -21.6388
            7   C3b C    30.3581  -22.5984
            8   N3a N    31.3480  -23.5884
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 3
///
ENTRY       D08853                      Drug
NAME        Ammonium sulfate (NF)
FORMULA     SO4. 2NH4
EXACT_MASS  132.0205
MOL_WEIGHT  132.1395
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 7783-20-2
            PubChem: 96025536
            ChEBI: 62946
            LigandBox: D08853
            NIKKAJI: J43.665H
ATOM        7
            1   N0  N    24.7100  -14.9100 #+
            2   S4a S    18.6900  -14.9800
            3   O1d O    18.6900  -13.5800
            4   O1d O    18.6900  -16.3800 #-
            5   O1d O    20.0900  -14.9800 #-
            6   O1d O    17.2900  -14.9800
            7   N0  N    24.7100  -14.9100 #+
BOND        4
            1     2   3 2
            2     2   4 1
            3     2   5 1
            4     2   6 2
BRACKET     1    23.9400  -15.6800   23.9400  -14.1400
            1    26.4600  -14.1400   26.4600  -15.6800
            1  2
  ORIGINAL  1    1
  REPEAT    1    7
///
ENTRY       D08854                      Drug
NAME        Amrubicin (USAN/INN)
FORMULA     C25H25NO9
EXACT_MASS  483.1529
MOL_WEIGHT  483.4673
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01DB10
            Chemical structure group: DG00703
            Product (DG00703): D07100<JP>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Anthracycline
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 110267-81-7
            PubChem: 96025537
            ChEBI: 135779
            LigandBox: D08854
            NIKKAJI: J361.794G
ATOM        35
            1   C8x C    14.4200  -12.1800
            2   C8x C    14.4200  -13.5800
            3   C8x C    15.6100  -14.2800
            4   C8y C    16.8700  -13.5800
            5   C8y C    16.8700  -12.1800
            6   C8x C    15.6100  -11.4800
            7   C5x C    18.0600  -14.2800
            8   C8y C    19.2500  -13.5800
            9   C8y C    19.2500  -12.1800
            10  C5x C    18.0600  -11.4800
            11  C8y C    20.5100  -14.2800
            12  C8y C    21.7000  -13.5800
            13  C8y C    21.7000  -12.1800
            14  C8y C    20.5100  -11.4800
            15  C1y C    22.8900  -14.2800
            16  C1x C    24.1500  -13.5800
            17  C1z C    24.1500  -12.1800
            18  C1x C    22.8900  -11.4800
            19  O5x O    18.0600  -15.6800
            20  O5x O    18.0600  -10.0800
            21  O1a O    20.5100  -10.0800
            22  O1a O    20.5100  -15.6800
            23  O2a O    22.8900  -15.6800
            24  C1y C    24.0800  -16.3800
            25  C5a C    25.3400  -11.4800
            26  C1a C    26.5300  -12.1800
            27  O5a O    25.3400  -10.0800
            28  N1a N    25.3400  -12.8800
            29  C1x C    24.0800  -17.7800
            30  C1y C    25.3400  -18.4800
            31  C1y C    26.5300  -17.7800
            32  C1x C    26.5300  -16.3800
            33  O2x O    25.3400  -15.6800
            34  O1a O    27.7200  -18.4800
            35  O1a O    25.3400  -19.8800
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    7  19 2
            23   10  20 2
            24   14  21 1
            25   11  22 1
            26   24  23 1 #Down
            27   15  23 1 #Down
            28   17  25 1 #Up
            29   25  26 1
            30   25  27 2
            31   17  28 1 #Down
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   24  33 1
            38   31  34 1 #Up
            39   30  35 1 #Up
///
ENTRY       D08855                      Drug
NAME        Anacetrapib (JAN/USAN)
FORMULA     C30H25F10NO3
EXACT_MASS  637.1675
MOL_WEIGHT  637.5084
EFFICACY    Anti-atherosclerotic, Cholesteryl ester transfer protein inhibitor
COMMENT     Treatment of atherosclerosis
TARGET      CETP [HSA:1071] [KO:K16835]
DBLINKS     CAS: 875446-37-0
            PubChem: 96025538
            LigandBox: D08855
            NIKKAJI: J2.620.043A
ATOM        44
            1   C8y C    22.3300  -35.3500
            2   C8x C    22.3300  -36.7500
            3   C8y C    23.5200  -37.4500
            4   C8x C    24.7800  -36.7500
            5   C8y C    24.7800  -35.3500
            6   C8x C    23.5200  -34.6500
            7   C1y C    25.9700  -34.6500
            8   C1d C    23.5200  -38.8500
            9   C1d C    21.1400  -34.6500
            10  X   F    22.1200  -38.8500
            11  X   F    24.9200  -38.8500
            12  X   F    23.5200  -40.2500
            13  X   F    19.8800  -33.9500
            14  X   F    21.8400  -33.4600
            15  X   F    20.4400  -35.8400
            16  O7x O    27.0900  -35.4200
            17  C7x C    28.2100  -34.6500
            18  N1y N    27.7900  -33.3200
            19  C1y C    26.3900  -33.3200
            20  C1a C    25.5500  -32.2000
            21  O6a O    29.5400  -35.0700
            22  C1b C    28.9800  -32.6200
            23  C8y C    30.1700  -33.3200
            24  C8x C    30.1586  -34.7200
            25  C8y C    31.3653  -35.4298
            26  C8x C    32.6534  -34.7397
            27  C8x C    32.5948  -33.3397
            28  C8y C    31.3881  -32.6299
            29  C1d C    31.3376  -36.8198
            30  X   F    29.9376  -36.8198
            31  X   F    32.7376  -36.8198
            32  X   F    31.3376  -38.2198
            33  C8y C    31.3297  -31.2206
            34  C8y C    32.5529  -30.4873
            35  C8x C    32.5306  -29.0875
            36  C8y C    31.3072  -28.4069
            37  C8y C    30.0839  -29.1394
            38  C8x C    30.1063  -30.5392
            39  X   F    31.2849  -27.0200
            40  O2a O    33.7881  -31.1736
            41  C1a C    35.0155  -30.4381
            42  C1c C    28.8647  -28.4611
            43  C1a C    27.6325  -29.1985
            44  C1a C    28.8426  -27.0900
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Down
            8     3   8 1
            9     1   9 1
            10    8  10 1
            11    8  11 1
            12    8  12 1
            13    9  13 1
            14    9  14 1
            15    9  15 1
            16    7  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    7  19 1
            21   19  20 1 #Down
            22   17  21 2
            23   22  23 1
            24   22  18 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   28  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   33  38 1
            42   36  39 1
            43   34  40 1
            44   40  41 1
            45   37  42 1
            46   42  43 1
            47   42  44 1
///
ENTRY       D08856                      Drug
NAME        Anamorelin hydrochloride (JAN/USAN);
            Adlumiz (TN)
FORMULA     C31H42N6O3. HCl
EXACT_MASS  582.3085
MOL_WEIGHT  583.1645
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3999
            Product: D08856<JP>
EFFICACY    Antineoplastic, Growth hormone secretagogue receptor (GHSR) agonist
COMMENT     Anamorelin is a non-peptidic ghrelin [CPD:C16025] mimetic
            Treatment of cancer anorexia and cancer cachexia
TARGET      GHSR [HSA:2693] [KO:K04284]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 861998-00-7
            PubChem: 96025539
            LigandBox: D08856
ATOM        41
            1   N1y N    20.6417  -13.6668
            2   C1x C    20.6417  -15.0758
            3   C1x C    21.8620  -15.7803
            4   C1x C    23.0822  -15.0758
            5   C1z C    23.0822  -13.6668
            6   C1x C    21.8620  -12.9623
            7   C5a C    19.4216  -12.9623
            8   C1c C    18.2013  -13.6668
            9   N1b N    16.9811  -12.9623
            10  C5a C    15.7609  -13.6668
            11  C1d C    14.5407  -12.9623
            12  O5a O    19.4216  -11.5535
            13  C1a C    13.3204  -12.2579
            14  N1a N    15.2451  -11.7421
            15  C1a C    13.8361  -14.1825
            16  C1b C    18.2013  -15.0756
            17  O5a O    15.7609  -15.0757
            18  C5a C    23.7867  -12.4466
            19  N1c N    25.2207  -12.4462
            20  O5a O    23.0983  -11.2542
            21  C1a C    25.9356  -13.6834
            22  N1c N    25.9150  -11.2430
            23  C1a C    27.3340  -11.2424
            24  C1a C    25.2250  -10.0490
            25  C1b C    24.4911  -13.6668
            26  C8y C    25.2017  -14.8979
            27  C8x C    24.5162  -16.0846
            28  C8x C    25.2207  -17.3049
            29  C8x C    26.6297  -17.3051
            30  C8x C    27.3150  -16.1185
            31  C8x C    26.6106  -14.8980
            32  C8y C    19.2444  -16.5864
            33  C8y C    19.6559  -17.9245
            34  C8y C    21.0558  -17.9467
            35  N4x N    21.5094  -16.6222
            36  C8x C    20.3899  -15.7815
            37  C8x C    18.9369  -19.1258
            38  C8x C    19.6176  -20.3491
            39  C8x C    21.0175  -20.3712
            40  C8x C    21.7365  -19.1700
            41  X   Cl   31.0682  -14.8644
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 2
            13   11  13 1
            14   11  14 1
            15   11  15 1
            16    8  16 1 #Up
            17   10  17 2
            18    5  18 1 #Up
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22   19  22 1
            23   22  23 1
            24   22  24 1
            25    5  25 1 #Down
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   26  31 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   32  36 2
            38   16  32 1
            39   33  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   34  40 2
///
ENTRY       D08857                      Drug
NAME        Anrukinzumab (USAN)
FORMULA     C6452H9954N1714O2024S46
EXACT_MASS  145301.5817
MOL_WEIGHT  145391.3306
SEQUENCE    (A chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFI SYAMSWVRQA PGKGLEWVAS ISSGGNTYYP
            DSVKGRFTIS RDNAKNSLYL QMNSLRAEDT AVYYCARLDG YYFGFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPEALGAPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (B chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFI SYAMSWVRQA PGKGLEWVAS ISSGGNTYYP
            DSVKGRFTIS RDNAKNSLYL QMNSLRAEDT AVYYCARLDG YYFGFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPEALGAPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKASESVD NYGKSLMHWY QQKPGKAPKL LIYRASNLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQQSNEDPW TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCKASESVD NYGKSLMHWY QQKPGKAPKL LIYRASNLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQQSNEDPW TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: A22-A95, A145-A201, A221-C218, A227-B227, A230-B230, A262-A322, A368-A426, B22-B95, B145-B201, B221-D218, B262-B322, B368-B426, C23-C92, C138-C198, D23-D92, D138-D198)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Antiasthmatic, Anti-IL-13 antibody
COMMENT     Monoclonal antibody
            Treatment of asthma
TARGET      IL13 [HSA:3596] [KO:K05435]
DBLINKS     CAS: 910649-32-0
            PubChem: 96025540
///
ENTRY       D08858                      Drug
NAME        Antithrombin alfa (INN/USAN);
            Atryn (TN)
FORMULA     C2191H3451N583O656S18
EXACT_MASS  49001.9576
MOL_WEIGHT  49032.5271
SEQUENCE    HGSPVDICTA KPRDIPMNPM CIYRSPEKKA TEDEGSEQKI PEATNRRVWE LSKANSRFAT
            TFYQHLADSK NDNDNIFLSP LSISTAFAMT KLGACNDTLQ QLMEVFKFDT ISEKTSDQIH
            FFFAKLNCRL YRKANKSSKL VSANRLFGDK SLTFNETYQD ISELVYGAKL QPLDFKENAE
            QSRAAINKWV SNKTEGRITD VIPSEAINEL TVLVLVNTIY FKGLWKSKFS PENTRKELFY
            KADGESCSAS MMYQEGKFRY RRVAEGTQVL ELPFKGDDIT MVLILPKPEK SLAKVEKELT
            PEVLQEWLDE LEEMMLVVHM PRFRIEDGFS LKEQLQDMGL VDLFSPEKSK LPGIVAEGRD
            DLYVSDAFHK AFLEVNEEGS EAAASTAVVI AGRSLNPNRV TFKANRPFLV FIREVPLNTI
            IFMGRVANPC VK
            (Disulfide bridge: 8-128, 21-95, 247-430; Glycosylation site: 95, 135, 155, 192)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Anticoagulant, Factor Xa inhibitor
  DISEASE   Hereditary antithrombin deficiency [DS:H01381]
COMMENT     Antithrombin binds to thrombin and makes thrombin inactivetad.
            recombinant human antithrombin [HSA:462] [KO:K03911]
            Prevention of peri-operative and peri-partum thromboembolic events in hereditary antithrombin deficient patients. It is not for treatment of thromboembolic events in hereditary antithrombin deficient patients.
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 84720-88-7
            PubChem: 96025541
///
ENTRY       D08859                      Drug
NAME        Apratastat (USAN/INN)
FORMULA     C17H22N2O6S2
EXACT_MASS  414.0919
MOL_WEIGHT  414.4964
EFFICACY    Antirheumatic
COMMENT     Treatment of rheumatoid arthritis
TARGET      ADAM17 [HSA:6868] [KO:K06059]
            MMP13 [HSA:4322] [KO:K07994]
DBLINKS     CAS: 287405-51-0
            PubChem: 96025542
            ChEBI: 177520
            LigandBox: D08859
ATOM        27
            1   O1b O    14.1781  -13.6863
            2   N1b N    15.3711  -14.3881
            3   C5a C    16.6343  -13.6863
            4   C1y C    17.8274  -14.3881
            5   O5a O    16.6343  -12.2827
            6   N1y N    19.2310  -14.3881
            7   C1z C    17.1256  -15.5811
            8   S2x S    17.8274  -16.7742
            9   C1x C    19.2310  -16.7742
            10  C1x C    19.9328  -15.5811
            11  S4a S    20.4240  -13.6863
            12  C8y C    21.6873  -14.3881
            13  O3c O    21.4065  -12.6336
            14  O3c O    19.4415  -12.6336
            15  C8x C    21.6873  -15.7916
            16  C8x C    22.8803  -16.4934
            17  C8y C    24.0734  -15.7916
            18  C8x C    24.0734  -14.3881
            19  C8x C    22.8803  -13.6863
            20  O2a O    25.2664  -16.4934
            21  C1a C    15.7220  -15.5811
            22  C1a C    16.4238  -16.7742
            23  C1b C    26.4757  -15.8085
            24  C3b C    27.8757  -15.8085
            25  C3b C    29.2757  -15.8085
            26  C1b C    30.6757  -15.8085
            27  O1a O    31.8881  -15.1085
BOND        28
            1     1   2 1
            2     2   3 1
            3     4   3 1 #Down
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  10 1
            11    6  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 2
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   17  20 1
            22    7  21 1
            23    7  22 1
            24   20  23 1
            25   23  24 1
            26   24  25 3
            27   25  26 1
            28   26  27 1
///
ENTRY       D08860                      Drug
NAME        Apremilast (JAN/USAN);
            Otezla (TN)
FORMULA     C22H24N2O7S
EXACT_MASS  460.1304
MOL_WEIGHT  460.5002
REMARK      Therapeutic category: 3999
            ATC code: L04AA32
            Product: D08860<JP/US>
EFFICACY    Anti-inflammatory, Phosphodiesterase IV inhibitor
  DISEASE   Psoriatic arthritis [DS:H01507]
            Psoriasis [DS:H01656]
            Plaque Psoriasis [DS:H01656]
            Behçet’s disease [DS:H01476]
COMMENT     Treatment of chronic inflammatory conditions including psoriasis, asthma and cutaneous lupus erythematosus
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
INTERACTION  
DBLINKS     CAS: 608141-41-9
            PubChem: 96025543
            ChEBI: 78540
            PDB-CCD: A9L
            LigandBox: D08860
ATOM        32
            1   C8y C    15.0500  -16.8700
            2   C8y C    15.0500  -18.2700
            3   C5x C    16.3815  -18.7026
            4   N1y N    17.2044  -17.5700
            5   C5x C    16.3815  -16.4374
            6   O5x O    16.8103  -15.1178
            7   O5x O    16.8103  -20.0222
            8   C8x C    13.8376  -16.1700
            9   C8x C    12.6251  -16.8700
            10  C8x C    12.6251  -18.2700
            11  C8y C    13.8376  -18.9700
            12  N1b N    13.8376  -20.3698
            13  C5a C    12.6252  -21.0698
            14  C1a C    11.3941  -20.3588
            15  O5a O    12.6251  -22.4698
            16  C1c C    18.6200  -17.5700
            17  C8y C    19.3200  -18.7824
            18  C1b C    19.3200  -16.3576
            19  S4a S    20.7198  -16.3576
            20  O3c O    22.1198  -16.3576
            21  O3c O    20.7198  -17.7800
            22  C1a C    20.7198  -14.9800
            23  C8x C    18.6296  -19.9779
            24  C8x C    19.3295  -21.1904
            25  C8y C    20.7295  -21.1906
            26  C8y C    21.4199  -19.9951
            27  C8x C    20.7200  -18.7826
            28  O2a O    21.4354  -22.4134
            29  O2a O    22.8198  -19.9953
            30  C1b C    23.5094  -18.8015
            31  C1a C    24.9197  -18.8016
            32  C1a C    22.8199  -22.4132
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     3   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    4  16 1
            18   16  17 1
            19   16  18 1 #Down
            20   18  19 1
            21   19  20 2
            22   19  21 2
            23   19  22 1
            24   17  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   17  27 1
            30   25  28 1
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   28  32 1
///
ENTRY       D08861                      Drug
NAME        Arbaclofen placarbil (USAN/INN)
FORMULA     C19H26ClNO6
EXACT_MASS  399.1449
MOL_WEIGHT  399.8658
CLASS       Neuropsychiatric agent
             DG01565  GABA-B receptor agonist
REMARK      Chemical structure group: DG01354
EFFICACY    Antispasmodic, GABA-B receptor agonist
COMMENT     Active form of prodrug: Arbaclofen (R-Baclofen) [DR:D09791]
            Treatment of gastro-esophageal reflux disease (GERD) and spasticity
TARGET      GABBR [HSA:2550 9568] [KO:K04615]
DBLINKS     CAS: 847353-30-4
            PubChem: 96025544
            LigandBox: D08861
ATOM        27
            1   C8y C    21.4200  -20.1600
            2   C1c C    21.4200  -18.7600
            3   C8x C    20.2300  -20.8600
            4   C8x C    22.6100  -20.8600
            5   C1b C    20.2300  -18.0600
            6   C1b C    22.6100  -18.0600
            7   C8x C    20.2300  -22.2600
            8   C8x C    22.6100  -22.2600
            9   C6a C    19.0400  -18.7600
            10  N1b N    23.8700  -18.7600
            11  C8y C    21.4200  -22.9600
            12  O6a O    17.7800  -18.0600
            13  O6a O    19.0400  -20.1600
            14  X   Cl   21.4200  -24.3600
            15  C7a C    25.0600  -18.0600
            16  O7a O    26.3200  -18.6900
            17  O6a O    25.0600  -16.6600
            18  C1c C    27.5100  -17.9900
            19  O7a O    28.7700  -18.6200
            20  C1c C    27.5100  -16.5900
            21  C1a C    26.2500  -15.8900
            22  C1a C    28.7000  -15.8900
            23  C7a C    29.9600  -17.9200
            24  C1c C    31.2200  -18.6200
            25  O6a O    29.9600  -16.5200
            26  C1a C    32.4100  -17.8500
            27  C1a C    31.2200  -20.0200
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14    8  11 2
            15   10  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
            19   18  19 1
            20   18  20 1 #Up
            21   20  21 1
            22   20  22 1
            23   19  23 1
            24   23  24 1
            25   23  25 2
            26   24  26 1
            27   24  27 1
///
ENTRY       D08862                      Drug
NAME        Aspartame acesulfame (NF)
FORMULA     C14H18N2O5. C4H5NO4S
EXACT_MASS  457.1155
MOL_WEIGHT  457.4549
REMARK      Chemical structure group: DG01355
EFFICACY    Pharmaceutic aid (sweetener)
TARGET      TAS1R2 [HSA:80834] [KO:K04625]
            TAS1R3 [HSA:83756] [KO:K04626]
DBLINKS     CAS: 106372-55-8
            PubChem: 96025545
            LigandBox: D08862
ATOM        31
            1   C8y C    32.4800  -15.5400
            2   C8x C    33.6700  -16.2400
            3   C8x C    34.9300  -15.5400
            4   C8x C    34.9300  -14.1400
            5   C8x C    33.6700  -13.4400
            6   C8x C    32.4800  -14.1400
            7   O6a O    24.0100  -17.6400
            8   C6a C    25.2000  -18.3400
            9   C1b C    26.3900  -17.6400
            10  C1c C    27.6500  -18.3400
            11  C5a C    28.8400  -17.6400
            12  N1b N    30.0300  -18.3400
            13  C1c C    31.2900  -17.6400
            14  C7a C    32.4800  -18.2700
            15  O7a O    33.6700  -17.5700
            16  C1a C    34.9300  -18.2700
            17  O6a O    25.2000  -19.7400
            18  N1a N    27.6500  -19.7400
            19  O5a O    28.8400  -16.2400
            20  O6a O    32.4800  -19.6700
            21  C1b C    31.2900  -16.2400
            22  C8y C    17.0100  -16.8700
            23  C8x C    17.0100  -18.2700
            24  C8y C    18.2000  -18.9700
            25  N4x N    19.3900  -18.2700
            26  S2x S    19.3900  -16.8700
            27  O2x O    18.2000  -16.1700
            28  O3c O    20.7900  -17.2200
            29  O3c O    19.9500  -15.5400
            30  O5x O    18.2000  -20.3700
            31  C1a C    15.8200  -16.1700
BOND        31
            1    10  11 1
            2     5   6 2
            3    11  12 1
            4     6   1 1
            5    12  13 1
            6    13  14 1
            7     1   2 2
            8    14  15 1
            9     7   8 1
            10   15  16 1
            11    2   3 1
            12    8  17 2
            13    8   9 1
            14   10  18 1 #Up
            15    3   4 2
            16   11  19 2
            17    9  10 1
            18   14  20 2
            19    4   5 1
            20   13  21 1 #Up
            21   21   1 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   22  27 1
            28   26  28 2
            29   26  29 2
            30   24  30 2
            31   22  31 1
///
ENTRY       D08863                      Drug
NAME        Atizoram (USAN/INN)
FORMULA     C18H24N2O3
EXACT_MASS  316.1787
MOL_WEIGHT  316.3948
EFFICACY    Antiasthmatic, Phosphodiesterase IV inhibitor
DBLINKS     CAS: 135637-46-6
            PubChem: 96025546
            LigandBox: D08863
ATOM        23
            1   C1y C    10.3600  -17.9200
            2   C1x C     9.7300  -16.8700
            3   C1y C    11.6200  -18.5500
            4   C1x C     8.8900  -18.2000
            5   C1y C     9.7300  -19.0400
            6   C1x C    10.9900  -19.9500
            7   C1x C     8.1900  -19.4600
            8   C8y C    14.1400  -16.5200
            9   C8y C    14.1400  -17.8500
            10  C8x C    15.2600  -18.4800
            11  C8y C    16.4500  -17.8500
            12  C8x C    16.4500  -16.5200
            13  C8x C    15.2600  -15.8200
            14  O2a O    12.9500  -18.4800
            15  O2a O    12.9500  -15.8200
            16  C1a C    11.8300  -16.5200
            17  C1y C    17.6494  -18.5721
            18  C1x C    17.6240  -19.9499
            19  N1x N    18.8233  -20.6722
            20  C5x C    20.0484  -19.9947
            21  N1x N    20.0038  -18.6169
            22  C1x C    18.8745  -17.8946
            23  O5x O    21.2545  -20.6803
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 1
            8     5   7 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16    8  15 1
            17    3  14 1 #Up
            18   15  16 1
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 2
///
ENTRY       D08864                      Drug
NAME        Azilsartan (JAN/USAN/INN);
            Azilva (TN)
FORMULA     C25H20N4O5
EXACT_MASS  456.1434
MOL_WEIGHT  456.4501
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2149
            Chemical structure group: DG00351
            Product (DG00351): D08864<JP> D08865<US>
            Product (mixture): D10524<JP>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
COMMENT     Treatment of hypertension
TARGET      AGTR1 [HSA:185] [KO:K04166]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 147403-03-0
            PubChem: 96025547
            ChEBI: 68850
            LigandBox: D08864
ATOM        34
            1   C8y C    22.2302  -17.2042
            2   N4y N    21.8107  -15.8755
            3   C8y C    23.6288  -17.2042
            4   C8y C    21.5309  -18.3929
            5   C8y C    22.9295  -15.0364
            6   C1b C    20.6219  -15.1762
            7   N5x N    24.1183  -15.8755
            8   C8x C    24.3281  -18.3929
            9   C8x C    22.2302  -19.5817
            10  C6a C    20.8317  -19.5817
            11  O2a O    22.9295  -13.6378
            12  C8y C    19.3632  -15.8755
            13  C8x C    23.6288  -19.5817
            14  O6a O    21.5309  -20.8404
            15  C1b C    24.1882  -12.9385
            16  C8x C    18.1744  -15.2461
            17  C8x C    19.3631  -17.2741
            18  C1a C    24.1882  -11.5399
            19  C8x C    16.9856  -15.9454
            20  C8x C    18.2443  -18.0433
            21  C8y C    16.9856  -17.3440
            22  C8y C    15.7968  -18.0433
            23  C8y C    14.5381  -17.4139
            24  C8x C    15.7968  -19.4419
            25  C8y C    14.5381  -15.9454
            26  C8x C    13.4193  -18.1132
            27  C8x C    14.6080  -20.2111
            28  N4x N    13.4192  -15.1762
            29  N5x N    15.6569  -15.1063
            30  C8x C    13.4192  -19.5118
            31  C8y C    13.8388  -13.8476
            32  O7x O    15.2374  -13.8476
            33  O6a O    12.9842  -12.7405
            34  O6a O    19.4332  -19.5645
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32    5   7 2
            33    9  13 1
            34   20  21 2
            35   27  30 2
            36   31  32 1
            37   31  33 2
            38   10  34 1
///
ENTRY       D08865                      Drug
NAME        Azilsartan kamedoxomil (USAN);
            Edarbi (TN)
FORMULA     C30H23N4O8. K
EXACT_MASS  606.1153
MOL_WEIGHT  606.6239
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
REMARK      ATC code: C09CA09
            Chemical structure group: DG00351
            Product (DG00351): D08864<JP> D08865<US>
            Product (mixture): D10589<US>
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
  DISEASE   Hypertension [DS:H01633]
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 863031-24-7
            PubChem: 96025548
            ChEBI: 68847
            LigandBox: D08865
ATOM        43
            1   C8y C    27.8489  -14.4454
            2   N4y N    27.4281  -13.1131
            3   C8y C    29.2513  -14.4454
            4   C8y C    27.1476  -15.6376
            5   C8y C    28.5500  -12.2716
            6   C1b C    26.2360  -12.4118
            7   N5x N    29.7422  -13.1131
            8   C8x C    29.9526  -15.6376
            9   C8x C    27.8489  -16.8296
            10  C7a C    26.4464  -16.8296
            11  O2a O    28.5500  -10.8692
            12  C8y C    24.9738  -13.1131
            13  C8x C    29.2513  -16.8296
            14  O6a O    27.1476  -18.0919
            15  C1b C    29.8123  -10.1679
            16  C8x C    23.7816  -12.4820
            17  C8x C    24.9739  -14.5155
            18  C1a C    29.8123   -8.7654
            19  C8x C    22.5896  -13.1832
            20  C8x C    23.8518  -15.2869
            21  C8y C    22.5896  -14.5857
            22  C8y C    21.3975  -15.2869
            23  C8y C    20.1353  -14.6558
            24  C8x C    21.3975  -16.6894
            25  C8y C    20.1353  -13.1832
            26  C8x C    18.9432  -15.3570
            27  C8x C    20.2054  -17.4608
            28  N4x N    19.0133  -12.3418 #-
            29  N5x N    21.2573  -12.3417
            30  C8x C    18.9433  -16.7595
            31  C8y C    19.4340  -11.0095
            32  O7x O    20.8365  -11.0094
            33  O6a O    18.5224   -9.9575
            34  O7a O    25.0439  -16.8295
            35  C1b C    24.2898  -17.9262
            36  C8y C    24.9924  -19.1430
            37  C8y C    24.4362  -20.3932
            38  O7x O    25.4534  -21.3085
            39  C8y C    26.6381  -20.6239
            40  O7x O    26.3532  -19.2856
            41  C1a C    23.0888  -20.6800
            42  O6a O    27.9115  -21.1900
            43  Z   K    14.3852  -13.4637 #+
BOND        47
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32    5   7 2
            33    9  13 1
            34   20  21 2
            35   27  30 2
            36   31  32 1
            37   31  33 2
            38   10  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   36  40 1
            46   37  41 1
            47   39  42 2
///
ENTRY       D08866                      Drug
NAME        Baminercept (USAN/INN);
            Baminercept alfa (USAN)
FORMULA     C4074H6282N1134O1274S68
EXACT_MASS  93650.2648
MOL_WEIGHT  93710.7243
SEQUENCE    AVPPYASENQ TCRDQEKEYY EPQHRICCSR CPPGTYVSAK CSRIRDTVCA TCAENSYNEH
            WNYLTICQLC RPCDPVMGLE EIAPCTSKRK TQCRCQPGMF CAAWALECTH CELLSDCPPG
            TEAELKDEVG KGNNHCVPCK AGHFQNTSSP SARCQPHTRC ENQGLVEAAP GTAQSDTTCK
            NPLEPLPPEM SGTMVDKTHT CPPCPAPELL GGPSVFLFPP KPKDTLMISR TPEVTCVVVD
            VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN
            KALPAPIEKT ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TCLVKGFYPS DIAVEWESNG
            QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC SVMHEALHNH YTQKSLSLSP
            G
            (Disulfide bridge: 12-27, 28-41, 31-49, 52-67, 70-85, 73-93, 95-101, 108-117, 111-136, 139-154, 160-179, 236-296, 342-400, 201-201', 204-204')
  TYPE      Peptide
EFFICACY    Anti-inflammatory, TNF inhibitor
COMMENT     Fusion protein
            Treatment of rheumatoid arthritis
TARGET      LTB (TNFC, TNFSF3) [HSA:4050] [KO:K03157]
DBLINKS     CAS: 909110-25-4
            PubChem: 96025549
///
ENTRY       D08867                      Drug
NAME        Bapineuzumab (USAN/INN)
FORMULA     C6466H10018N1734O2026S44
EXACT_MASS  145782.1896
MOL_WEIGHT  145871.9913
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 648895-38-9
            PubChem: 96025550
///
ENTRY       D08868                      Drug
NAME        Becocalcidiol (USAN/INN)
FORMULA     C23H36O2
EXACT_MASS  344.2715
MOL_WEIGHT  344.5307
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     Vitamin D derivative
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 524067-21-8
            PubChem: 96025551
            PDB-CCD: VD1
            LigandBox: D08868
ATOM        25
            1   C1x C    23.9400  -23.1000
            2   C1x C    23.9400  -24.5000
            3   C2y C    25.1524  -25.2000
            4   C1y C    26.3649  -24.5000
            5   C1z C    26.3649  -23.1000
            6   C1x C    25.1524  -22.4000
            7   C1x C    27.6964  -24.9326
            8   C1x C    28.5193  -23.8000
            9   C1y C    27.6964  -22.6674
            10  C1a C    26.3649  -21.7000
            11  C2b C    25.1524  -26.5998
            12  C2b C    23.9232  -27.3097
            13  C2y C    23.9234  -28.6999
            14  C1x C    22.7235  -29.3930
            15  C1y C    22.7238  -30.7930
            16  C2y C    23.9364  -31.4927
            17  C1y C    25.1363  -30.7996
            18  C1x C    25.1360  -29.3996
            19  O1a O    26.3443  -31.4968
            20  O1a O    21.5284  -31.4838
            21  C2a C    23.9367  -32.9000
            22  C1c C    28.1275  -21.3406
            23  C1b C    29.5275  -21.3406
            24  C1a C    30.2266  -20.1299
            25  C1a C    27.3135  -20.2200
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   17  19 1 #Up
            22   15  20 1 #Down
            23   16  21 2
            24    9  22 1
            25   22  23 1
            26   23  24 1
            27   22  25 1 #Up
///
ENTRY       D08869                      Drug
NAME        Begacestat (USAN/INN)
FORMULA     C9H8ClF6NO3S2
EXACT_MASS  390.9538
MOL_WEIGHT  391.7381
EFFICACY    Dementia therapeutic agent, gamma-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 769169-27-9
            PubChem: 96025552
            LigandBox: D08869
ATOM        22
            1   C8y C    18.1515  -15.1169
            2   C8x C    18.6100  -16.4495
            3   C8x C    20.0192  -16.4250
            4   C8y C    20.4313  -15.0774
            5   S2x S    19.2771  -14.2689
            6   X   Cl   16.8136  -14.7074
            7   S4a S    21.6405  -14.4123
            8   N1b N    22.8523  -15.1120
            9   C1c C    24.0641  -14.4123
            10  C1c C    25.2758  -15.1120
            11  O3c O    20.7211  -13.3530
            12  O3c O    22.3401  -13.2006
            13  C1b C    24.0641  -13.0131
            14  O1a O    25.0536  -12.0237
            15  C1d C    26.4728  -14.4208
            16  C1d C    25.2759  -16.5111
            17  X   F    27.6846  -13.7212
            18  X   F    25.7630  -13.1909
            19  X   F    27.1616  -15.6144
            20  X   F    25.2759  -17.9104
            21  X   F    26.6554  -16.5110
            22  X   F    23.8569  -16.5111
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12    7  12 2
            13    9  13 1 #Down
            14   13  14 1
            15   10  15 1
            16   10  16 1
            17   15  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   16  21 1
            22   16  22 1
///
ENTRY       D08870                      Drug
NAME        Belinostat (USAN/INN);
            Beleodaq (TN)
FORMULA     C15H14N2O4S
EXACT_MASS  318.0674
MOL_WEIGHT  318.3477
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
REMARK      ATC code: L01XH04
            Product: D08870<US>
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
  DISEASE   Peripheral T-cell lymphoma [DS:H01892]
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]; CYP2A6 [HSA:1548], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 414864-00-9
            PubChem: 96025553
            ChEBI: 61076
            PDB-CCD: 5OG
            LigandBox: D08870
ATOM        22
            1   C8y C    19.2500  -16.8000
            2   C8x C    19.2500  -18.2000
            3   C8x C    20.4624  -18.9000
            4   C8x C    21.6749  -18.2000
            5   C8y C    21.6749  -16.8000
            6   C8x C    20.4624  -16.1000
            7   S4a S    18.0376  -16.1000
            8   N1b N    16.8251  -15.4000
            9   O3c O    18.7430  -14.8779
            10  O3c O    17.3434  -17.3027
            11  C8y C    15.5940  -16.1110
            12  C8x C    14.3888  -15.4153
            13  C8x C    13.1765  -16.1154
            14  C8x C    13.1765  -17.5154
            15  C8x C    14.3817  -18.2111
            16  C8x C    15.5941  -17.5110
            17  C2b C    22.9060  -16.0890
            18  C2b C    24.1112  -16.7847
            19  C5a C    25.2935  -16.1019
            20  N1b N    26.4875  -16.7912
            21  O5a O    25.2935  -14.7002
            22  O1b O    27.6754  -16.1052
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    5  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
///
ENTRY       D08871                      Drug
NAME        Berubicin hydrochloride (USAN)
FORMULA     C34H35NO11. HCl
EXACT_MASS  669.1977
MOL_WEIGHT  670.1027
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Anthracycline
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 293736-67-1
            PubChem: 96025554
            LigandBox: D08871
ATOM        47
            1   X   Cl   25.5297  -21.0222
            2   C8x C     8.8200  -19.8800
            3   C8x C     8.8200  -21.2800
            4   C8y C    10.0100  -21.9800
            5   C8y C    11.2700  -21.2800
            6   C8y C    11.2700  -19.8800
            7   C8x C    10.0100  -19.1800
            8   C5x C    12.4600  -21.9800
            9   C8y C    13.6500  -21.2800
            10  C8y C    13.6500  -19.8800
            11  C5x C    12.4600  -19.1800
            12  C8y C    14.9100  -21.9800
            13  C8y C    16.1000  -21.2800
            14  C8y C    16.1000  -19.8800
            15  C8y C    14.9100  -19.1800
            16  C1y C    17.3600  -21.9800
            17  C1x C    18.6200  -21.2800
            18  C1z C    18.6200  -19.8800
            19  C1x C    17.3600  -19.1800
            20  O2a O    10.0100  -23.3800
            21  C1a C     8.8200  -24.0800
            22  O5x O    12.4600  -23.3800
            23  O5x O    12.4600  -17.7800
            24  O1a O    14.9100  -17.7800
            25  O1a O    14.9100  -23.3800
            26  O2a O    17.3600  -23.3800
            27  C1y C    18.5500  -24.0800
            28  C5a C    19.8100  -19.1800
            29  C1b C    21.0000  -19.8800
            30  O1a O    22.1900  -19.1800
            31  O5a O    19.8100  -17.7800
            32  O1a O    19.8100  -20.5800
            33  C1x C    18.5500  -25.4800
            34  C1y C    19.8100  -26.1800
            35  C1y C    21.0000  -25.4800
            36  C1y C    21.0000  -24.0800
            37  O2x O    19.8100  -23.3800
            38  N1a N    19.8100  -27.5800
            39  C1a C    22.1900  -23.3800
            40  O2a O    22.1900  -26.1800
            41  C1b C    23.3800  -25.5500
            42  C8y C    24.5700  -26.1800
            43  C8x C    24.5514  -27.5791
            44  C8x C    25.8587  -28.2341
            45  C8x C    27.0446  -27.4901
            46  C8x C    26.9932  -26.0910
            47  C8x C    25.7559  -25.4360
BOND        51
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    4  20 1
            23   20  21 1
            24    8  22 2
            25   11  23 2
            26   15  24 1
            27   12  25 1
            28   27  26 1 #Down
            29   16  26 1 #Down
            30   18  28 1 #Up
            31   28  29 1
            32   29  30 1
            33   28  31 2
            34   18  32 1 #Down
            35   27  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   27  37 1
            41   34  38 1 #Up
            42   36  39 1 #Up
            43   35  40 1 #Up
            44   40  41 1
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   42  47 1
///
ENTRY       D08872                      Drug
NAME        Besifloxacin hydrochloride (USAN);
            Besivance (TN)
FORMULA     C19H21ClFN3O3. HCl
EXACT_MASS  429.1022
MOL_WEIGHT  430.3007
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: S01AE08
            Product: D08872<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Bacterial conjunctivitis [DS:H01366]
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 405165-61-9
            PubChem: 96025555
            LigandBox: D08872
ATOM        28
            1   C8y C    23.5900  -15.6100
            2   C8y C    23.5900  -17.0100
            3   C8y C    24.7800  -17.7100
            4   C8y C    26.0400  -17.0100
            5   C8y C    26.0400  -15.6100
            6   C8x C    24.7800  -14.9100
            7   N4y N    27.2300  -17.7100
            8   C8x C    28.4200  -17.0100
            9   C8y C    28.4200  -15.6100
            10  C8y C    27.2300  -14.9100
            11  X   F    22.4000  -14.9100
            12  O5x O    27.2300  -13.5100
            13  C6a C    29.6100  -14.9100
            14  O6a O    30.8000  -15.6100
            15  O6a O    29.6100  -13.5100
            16  C1y C    27.2300  -19.1100
            17  C1x C    27.9300  -20.3000
            18  C1x C    26.5300  -20.3000
            19  X   Cl   24.7628  -19.1099
            20  C1y C    20.1000  -18.3247
            21  C1x C    21.1967  -17.4610
            22  N1y N    22.5621  -17.7724
            23  C1x C    23.1640  -19.0256
            24  C1x C    20.1000  -19.7337
            25  C1x C    22.5630  -20.2929
            26  C1x C    21.1967  -20.6045
            27  N1a N    18.8385  -17.7124
            28  X   Cl   33.6000  -17.5000
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   10  12 2
            14    9  13 1
            15   13  14 1
            16   13  15 2
            17    7  16 1
            18   16  17 1
            19   16  18 1
            20   17  18 1
            21    3  19 1
            22   22  23 1
            23   20  24 1
            24   23  25 1
            25   21  22 1
            26   24  26 1
            27   20  21 1
            28   25  26 1
            29    2  22 1
            30   20  27 1 #Up
///
ENTRY       D08873                      Drug
NAME        Betrixaban (USAN);
            Bevyxxa (TN)
FORMULA     C23H22ClN5O3
EXACT_MASS  451.1411
MOL_WEIGHT  451.9055
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
REMARK      ATC code: B01AF04
EFFICACY    Antithrombotic, Factor Xa inhibitor
COMMENT     Prevention of deep vein thrombosis and pulmonary embolism after surgery
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 330942-05-7
            PubChem: 96025556
            ChEBI: 140421
            LigandBox: D08873
ATOM        32
            1   C8y C    15.6800  -12.5300
            2   C8x C    15.6800  -13.9300
            3   C8x C    16.8700  -14.6300
            4   C8y C    18.0600  -13.9300
            5   C8x C    18.0600  -12.5300
            6   C8x C    16.8700  -11.9000
            7   C2c C    14.4200  -11.9000
            8   N1c N    13.2300  -12.5300
            9   C5a C    19.2500  -14.6300
            10  N2a N    14.4200  -10.5000
            11  N1b N    20.4400  -14.0000
            12  C8y C    21.6300  -14.6300
            13  O5a O    19.2500  -16.0300
            14  C1a C    12.0441  -11.7860
            15  C1a C    13.2486  -13.9291
            16  C8x C    21.6114  -16.0291
            17  C8x C    22.9187  -16.6841
            18  C8y C    24.1046  -15.9401
            19  C8x C    24.0532  -14.5410
            20  C8y C    22.8159  -13.8860
            21  O2a O    25.3305  -16.5894
            22  C1a C    26.5231  -15.8415
            23  C5a C    22.8335  -12.4611
            24  O5a O    21.5152  -11.8003
            25  N1b N    23.9402  -11.7228
            26  C8y C    25.1637  -12.3700
            27  C8x C    25.1467  -13.7873
            28  C8x C    26.4544  -14.4416
            29  C8y C    27.5699  -13.6968
            30  C8x C    27.5869  -12.2795
            31  N5x N    26.3492  -11.6253
            32  X   Cl   28.8181  -14.3736
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13    9  13 2
            14    8  14 1
            15    8  15 1
            16   12  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   12  20 1
            22   18  21 1
            23   21  22 1
            24   20  23 1
            25   23  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  32 1
///
ENTRY       D08874                      Drug
NAME        Bevasiranib sodium (USAN)
FORMULA     C401H463N153Na40O290P40
EXACT_MASS  14218.1598
MOL_WEIGHT  14224.3593
EFFICACY    Aging-related macular degeneration therapeutic agent, Angiogenesis inhibitor
COMMENT     RNA interference (RNAi) drug
            Treatment of wet age-related macular degeneration
TARGET      VEGFA [HSA:7422] [KO:K05448] (mRNA)
DBLINKS     CAS: 849758-52-7
            PubChem: 96025557
///
ENTRY       D08875                      Drug
NAME        Bismuth citrate (USP)
FORMULA     C6H5O7. Bi
EXACT_MASS  397.9839
MOL_WEIGHT  398.0801
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid
INTERACTION  
DBLINKS     CAS: 813-93-4
            PubChem: 96025558
            ChEBI: 157700
            LigandBox: D08875
            NIKKAJI: J95.877H
ATOM        14
            1   Z   Bi   29.8900  -16.5200 #3+
            2   C1d C    23.9400  -16.8000
            3   C1b C    22.7500  -17.5000
            4   C1b C    25.1300  -17.5000
            5   C6a C    24.6400  -15.6100
            6   O1a O    23.2400  -15.6100
            7   C6a C    21.5600  -16.8700
            8   C6a C    25.1300  -18.9000
            9   O6a O    23.9400  -14.4200 #-
            10  O6a O    26.0400  -15.6100
            11  O6a O    20.3000  -17.5700 #-
            12  O6a O    21.5600  -15.4700
            13  O6a O    26.3900  -19.6000 #-
            14  O6a O    23.9400  -19.6000
BOND        12
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 2
///
ENTRY       D08876                      Drug
NAME        Boceprevir (INN/USAN);
            Victrelis (TN)
  ABBR      BOC
FORMULA     C27H45N5O5
EXACT_MASS  519.3421
MOL_WEIGHT  519.6767
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      ATC code: J05AP03
EFFICACY    Antiviral, Protease inhibitor
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 394730-60-0
            PubChem: 96025559
            ChEBI: 68621
            PDB-CCD: HU5
            LigandBox: D08876
ATOM        37
            1   C1y C    17.4458  -13.6992
            2   C1x C    17.0307  -15.0329
            3   N1y N    18.1708  -15.8398
            4   C1y C    19.2862  -14.9982
            5   C1y C    18.8425  -13.7519
            6   C1z C    18.1442  -12.4895
            7   C1a C    19.1318  -11.5019
            8   C1a C    17.1565  -11.5019
            9   C5a C    18.1886  -17.2573
            10  C5a C    20.4994  -15.6740
            11  N1b N    21.6761  -14.9703
            12  C1c C    22.9122  -15.6595
            13  C5a C    24.1283  -14.9330
            14  C5a C    25.3626  -15.6210
            15  N1a N    26.5392  -14.9180
            16  O5a O    25.3141  -17.0386
            17  O5a O    24.1780  -13.5638
            18  O5a O    20.5215  -17.0911
            19  O5a O    19.3845  -17.9281
            20  C1c C    16.9661  -17.9838
            21  N1b N    15.7404  -17.2969
            22  C5a C    14.5074  -18.0295
            23  N1b N    13.3030  -17.3539
            24  C1d C    12.0905  -18.0747
            25  C1a C    10.8809  -18.7731
            26  C1a C    12.8039  -19.2922
            27  C1a C    11.3917  -16.8821
            28  C1d C    16.9837  -19.3527
            29  C1a C    16.9837  -20.8891
            30  O5a O    14.5247  -19.4226
            31  C1b C    22.8630  -17.0312
            32  C1y C    24.1445  -17.7082
            33  C1x C    24.1624  -19.1048
            34  C1x C    25.5412  -17.6902
            35  C1x C    25.5591  -19.0869
            36  C1a C    15.7740  -20.0511
            37  C1a C    18.1933  -20.0511
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   5 1
            8     6   7 1
            9     6   8 1
            10    3   9 1
            11    4  10 1 #Up
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   13  17 2
            19   10  18 2
            20    9  19 2
            21    9  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
            29   20  28 1 #Down
            30   28  29 1
            31   22  30 2
            32   12  31 1
            33   31  32 1
            34   32  33 1
            35   32  34 1
            36   34  35 1
            37   33  35 1
            38   28  36 1
            39   28  37 1
///
ENTRY       D08877                      Drug
NAME        Briobacept (USAN)
FORMULA     C2910H4542N814O878S24
EXACT_MASS  65706.9083
MOL_WEIGHT  65747.6875
SEQUENCE    DVRRGPRSLR GRDAPAPTPC NPAECFDPLV RHCVACGLLR TPRPKPAGAS SPAPRTALQP
            QESVGAGAGE AAVDKTHTCP PCPAPELLGG PSVFLFPPKP KDTLMISRTP EVTCVVVDVS
            HEDPEVKFNW YVDGVEVHNA KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKCKVSNKA
            LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE LTKNQVSLTC LVKGFYPSDI AVEWESNGQP
            ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Disulfide bridge: 79-79', 82-82')
  TYPE      Peptide
EFFICACY    Immunosuppressant
COMMENT     Briobacept is a fusion protein consisting of human BR3 [HSA:115650] [KO:K05151] and human IgG1 Fc.
            Treatment of autoimmune disease
TARGET      TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
DBLINKS     CAS: 869881-54-9
            PubChem: 96025560
///
ENTRY       D08878                      Drug
NAME        Brivanib alaninate (JAN/USAN/INN)
FORMULA     C22H24FN5O4
EXACT_MASS  441.1812
MOL_WEIGHT  441.4555
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01373
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
INTERACTION  
DBLINKS     CAS: 649735-63-7
            PubChem: 96025561
            ChEBI: 167656
            LigandBox: D08878
ATOM        32
            1   C8y C    21.5600  -14.1400
            2   N4y N    21.5600  -12.7400
            3   C8y C    20.3000  -14.8400
            4   N5x N    20.3000  -12.0400
            5   N5x N    19.1100  -14.1400
            6   C8x C    19.1100  -12.7400
            7   O2a O    20.3000  -16.2400
            8   C8y C    19.0400  -16.9400
            9   C8y C    17.8500  -16.1700
            10  C8y C    16.5900  -16.8700
            11  C8y C    16.5900  -18.2700
            12  C8x C    17.7800  -19.0400
            13  C8x C    19.0400  -18.3400
            14  C8x C    15.2600  -16.4500
            15  C8y C    14.4200  -17.5700
            16  N4x N    15.2600  -18.6900
            17  C1a C    13.0200  -17.5700
            18  X   F    17.8500  -14.7700
            19  C8y C    22.8900  -14.5600
            20  C8y C    23.7300  -13.4400
            21  C8x C    22.8900  -12.3200
            22  O2a O    25.1300  -13.4400
            23  C1a C    23.3100  -15.8900
            24  C1b C    25.8300  -12.2500
            25  C1c C    27.2300  -12.2500
            26  O7a O    27.9300  -13.4400
            27  C7a C    29.3300  -13.4400
            28  C1c C    30.0300  -12.2500
            29  N1a N    29.3300  -10.9900
            30  C1a C    27.9300  -11.0600
            31  C1a C    31.4300  -12.2500
            32  O6a O    30.0300  -14.6300
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 1
            19   15  17 1
            20    9  18 1
            21    1  19 2
            22   19  20 1
            23   20  21 2
            24    2  21 1
            25   20  22 1
            26   19  23 1
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  30 1 #Up
            34   28  31 1 #Up
            35   27  32 2
///
ENTRY       D08879                      Drug
NAME        Brivaracetam (JAN/USAN/INN);
            Briviact (TN)
FORMULA     C11H20N2O2
EXACT_MASS  212.1525
MOL_WEIGHT  212.2887
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02038  Piracetam antiepileptic
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
REMARK      ATC code: N03AX23
            Product: D08879<US>
EFFICACY    Anticonvulsant, Pain relief
COMMENT     Levetiracetam [DR:D00709] derivative
            Treatment of epilepsy, neuropathic pain and essential tremor
TARGET      SV2A [HSA:9900] [KO:K06258]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 357336-20-0
            PubChem: 96025562
            ChEBI: 133013
            LigandBox: D08879
ATOM        15
            1   N1y N    29.4350  -21.8855
            2   C1c C    30.6233  -21.1865
            3   C5x C    28.2467  -21.0467
            4   C1x C    28.9457  -23.2136
            5   C5a C    31.8117  -21.8855
            6   C1x C    27.1283  -21.8855
            7   O5x O    28.2467  -19.6487
            8   C1y C    27.5477  -23.2136
            9   N1a N    33.0000  -21.1865
            10  O5a O    31.8117  -23.2835
            11  C1b C    26.7213  -24.3412
            12  C1b C    25.3184  -24.1880
            13  C1a C    24.4873  -25.3220
            14  C1b C    30.6233  -19.7885
            15  C1a C    31.8340  -19.0895
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6   8 1
            11    8  11 1 #Down
            12   11  12 1
            13   12  13 1
            14    2  14 1 #Up
            15   14  15 1
///
ENTRY       D08880                      Drug
NAME        Carfilzomib (JAN/USAN/INN);
            Kyprolis (TN)
FORMULA     C40H57N5O7
EXACT_MASS  719.4258
MOL_WEIGHT  719.9099
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XG02
            Product: D08880<JP/US>
EFFICACY    Antineoplastic, Proteasome inhibitor
  DISEASE   Multiple myeloma [DS:H00010]
TARGET      PSMB5 [HSA:5693] [KO:K02737]
INTERACTION  
DBLINKS     CAS: 868540-17-4
            PubChem: 96025563
            ChEBI: 65347
            LigandBox: D08880
            NIKKAJI: J2.711.864J
ATOM        52
            1   C1b C    11.3830  -17.9082
            2   C5a C    12.5990  -17.2061
            3   N1b N    13.8151  -17.9082
            4   C1c C    15.0311  -17.2061
            5   C5a C    16.2471  -17.9082
            6   N1b N    17.4632  -17.2061
            7   C1c C    18.6793  -17.9082
            8   C5a C    19.8953  -17.2061
            9   N1b N    21.1114  -17.9082
            10  C1c C    22.3274  -17.2061
            11  C5a C    23.5435  -17.9082
            12  N1b N    24.7595  -17.2061
            13  C1c C    25.9755  -17.9082
            14  C5a C    27.1917  -17.2061
            15  N1y N    10.1670  -17.2061
            16  C1z C    28.3193  -17.8990
            17  C1x C    10.1670  -15.8022
            18  C1x C     8.9510  -15.1001
            19  O2x O     7.7348  -15.8020
            20  C1x C     7.7348  -17.2061
            21  C1x C     8.9510  -17.9082
            22  O5a O    27.1409  -15.8023
            23  O5a O    23.5435  -19.3123
            24  O5a O    19.8953  -15.8020
            25  O5a O    16.2471  -19.3123
            26  O5a O    12.5990  -15.8022
            27  C1b C    22.3274  -15.8019
            28  C1b C    15.0311  -15.8019
            29  C1b C    25.9755  -19.3124
            30  C1b C    18.6793  -19.3124
            31  O2x O    29.5378  -17.2392
            32  C1x C    29.5353  -18.6011
            33  C8y C    23.5495  -15.0964
            34  C1b C    16.2492  -15.0987
            35  C8y C    16.2492  -13.6945
            36  C8x C    17.4483  -13.0020
            37  C8x C    17.4481  -11.5979
            38  C8x C    16.2320  -10.8960
            39  C8x C    15.0330  -11.5883
            40  C8x C    15.0331  -12.9925
            41  C8x C    24.7516  -15.7905
            42  C8x C    25.9677  -15.0886
            43  C8x C    25.9679  -13.6845
            44  C8x C    24.7658  -12.9902
            45  C8x C    23.5497  -13.6922
            46  C1c C    19.8953  -20.0145
            47  C1a C    21.0984  -19.3197
            48  C1a C    19.8953  -21.4185
            49  C1c C    27.1916  -20.0145
            50  C1a C    28.3988  -19.3174
            51  C1a C    27.1917  -21.4186
            52  C1a C    28.3193  -16.4948
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   15  21 1
            22   14  22 2
            23   11  23 2
            24    8  24 2
            25    5  25 2
            26    2  26 2
            27   10  27 1 #Up
            28    4  28 1 #Up
            29   13  29 1 #Down
            30    7  30 1 #Down
            31   16  31 1
            32   16  32 1
            33   31  32 1
            34   27  33 1
            35   28  34 1
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   35  40 1
            43   33  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   33  45 1
            49   30  46 1
            50   46  47 1
            51   46  48 1
            52   29  49 1
            53   49  50 1
            54   49  51 1
            55   16  52 1 #Up
///
ENTRY       D08881                      Drug
NAME        Cediranib (USAN/INN)
FORMULA     C25H27FN4O3
EXACT_MASS  450.2067
MOL_WEIGHT  450.5053
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03203  VEGFR inhibitor
REMARK      ATC code: L01EK02
            Chemical structure group: DG01360
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 288383-20-0
            PubChem: 96025564
            LigandBox: D08881
            NIKKAJI: J2.560.640J
ATOM        33
            1   C8y C    17.5474  -15.6104
            2   C8y C    17.5474  -14.2048
            3   C8x C    18.7421  -16.3131
            4   C8y C    16.2825  -16.3131
            5   N5x N    16.2825  -13.5020
            6   C8x C    18.7421  -13.5020
            7   C8y C    19.9369  -15.6104
            8   N5x N    15.0877  -15.6104
            9   C8x C    15.0877  -14.2048
            10  C8y C    19.9369  -14.2048
            11  O2a O    21.2018  -16.3131
            12  O2a O    21.2018  -13.5020
            13  C1a C    22.3965  -15.6104
            14  C1b C    22.3965  -14.2048
            15  O2a O    16.3352  -17.7186
            16  C8y C    15.0525  -18.3989
            17  C8y C    13.8286  -17.6717
            18  C8y C    12.6026  -18.3591
            19  C8y C    12.5852  -19.7645
            20  C8x C    13.8089  -20.4918
            21  C8x C    15.0348  -19.8044
            22  C8x C    11.2714  -17.9079
            23  C8y C    10.4310  -19.0345
            24  N4x N    11.2428  -20.1820
            25  C1a C     9.0444  -19.0173
            26  X   F    13.8467  -16.2430
            27  C1b C    23.6195  -13.5120
            28  C1b C    24.8055  -14.2098
            29  N1y N    26.0157  -13.5241
            30  C1x C    27.2577  -14.0891
            31  C1x C    28.1788  -13.0824
            32  C1x C    27.5061  -11.8953
            33  C1x C    26.1692  -12.1684
BOND        37
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15    8   9 1
            16    4  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 1
            28   23  25 1
            29   17  26 1
            30   14  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   29  33 1
///
ENTRY       D08882                      Drug
NAME        Candelilla wax (NF)
SOURCE      Euphorbia antisyphilitica [TAX:212849]
EFFICACY    Pharmaceutic aid (stiffening)
DBLINKS     CAS: 8006-44-8
            PubChem: 96025565
///
ENTRY       D08883                      Drug
NAME        Cediranib maleate (JAN/USAN)
FORMULA     C25H27FN4O3. C4H4O4
EXACT_MASS  566.2177
MOL_WEIGHT  566.5774
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03203  VEGFR inhibitor
REMARK      ATC code: L01EK02
            Chemical structure group: DG01360
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 857036-77-2
            PubChem: 96025566
            LigandBox: D08883
ATOM        41
            1   C8y C    19.8247  -16.2595
            2   C8y C    19.8247  -14.8641
            3   C8x C    21.0108  -16.9572
            4   C8y C    18.5688  -16.9572
            5   N5x N    18.5688  -14.1664
            6   C8x C    21.0108  -14.1664
            7   C8y C    22.1969  -16.2595
            8   N5x N    17.3827  -16.2595
            9   C8x C    17.3827  -14.8641
            10  C8y C    22.1969  -14.8641
            11  O2a O    23.4528  -16.9572
            12  O2a O    23.4528  -14.1664
            13  C1a C    24.6389  -16.2595
            14  C1b C    24.6389  -14.8641
            15  O2a O    18.5690  -18.3526
            16  C8y C    17.3129  -19.0504
            17  C8y C    16.1268  -18.2829
            18  C8y C    14.8709  -18.9806
            19  C8y C    14.8707  -20.3760
            20  C8x C    16.0570  -21.1435
            21  C8x C    17.3129  -20.4458
            22  C8x C    13.5453  -18.5620
            23  C8y C    12.7080  -19.6783
            24  N4x N    13.5453  -20.7946
            25  C1a C    11.3126  -19.6783
            26  X   F    16.1268  -16.8874
            27  C1b C    25.8250  -14.1664
            28  C1b C    27.0112  -14.8641
            29  N1y N    28.2670  -14.1664
            30  C1x C    29.4532  -14.7245
            31  C1x C    30.4300  -13.7477
            32  C1x C    29.7323  -12.5616
            33  C1x C    28.4066  -12.8407
            34  C2b C    34.6860  -17.5852
            35  C2b C    36.4303  -17.5852
            36  C6a C    33.9883  -18.7936
            37  C6a C    37.1280  -18.7936
            38  O6a O    38.5233  -18.7936
            39  O6a O    32.5931  -18.7936
            40  O6a O    34.6765  -19.9852
            41  O6a O    36.4399  -19.9852
BOND        44
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15    8   9 1
            16    4  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 1
            28   23  25 1
            29   17  26 1
            30   14  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   29  33 1
            38   34  35 2
            39   34  36 1
            40   35  37 1
            41   37  38 2
            42   36  39 1
            43   36  40 2
            44   37  41 1
///
ENTRY       D08884                      Drug
NAME        Ceftaroline fosamil (USAN/INN);
            Teflaro (TN)
  ABBR      CPT
FORMULA     C22H21N8O8PS4. C2H4O2. H2O
EXACT_MASS  762.042
MOL_WEIGHT  762.7519
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DI02
            Product: D08884<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 866021-48-9
            PubChem: 96025567
            ChEBI: 70714
            LigandBox: D08884
ATOM        48
            1   C1y C    20.9508  -15.6226
            2   N1y N    20.9508  -17.0237
            3   C2y C    22.1418  -17.7243
            4   C2y C    23.3327  -17.0237
            5   C1x C    23.3327  -15.6226
            6   S2x S    22.1418  -14.9221
            7   C1y C    19.5497  -15.6226
            8   C5x C    19.5497  -17.0237
            9   N1b N    18.2887  -14.9221
            10  C5a C    17.0977  -15.6226
            11  O5a O    17.0977  -17.0237
            12  O5x O    18.2887  -17.7243
            13  C2c C    15.9068  -14.9221
            14  S2a S    24.5937  -17.7243
            15  C8y C    14.6458  -15.6226
            16  N5x N    13.5949  -14.7820
            17  S2x S    12.4040  -15.5526
            18  C8y C    12.8244  -16.9537
            19  N5x N    14.2254  -16.9537
            20  N2b N    15.9068  -13.5210
            21  C6a C    22.1418  -19.1254
            22  O6a O    23.3327  -19.8260 #-
            23  O6a O    20.8808  -19.8260
            24  N1b N    11.9837  -18.0746
            25  O2a O    17.0977  -12.8203
            26  C1b C    18.3168  -13.5111
            27  C1a C    19.4991  -12.8153
            28  P1b P    10.5826  -18.0746
            29  O1c O     9.1814  -18.0746
            30  O1c O    10.5826  -16.6734
            31  O1c O    10.5826  -19.4757
            32  C8y C    25.7905  -17.0069
            33  S2x S    27.0697  -17.5515
            34  C8x C    27.9831  -16.5030
            35  C8y C    27.2682  -15.3106
            36  N5x N    25.9131  -15.6219
            37  C8y C    27.8035  -14.0526
            38  C8x C    29.1928  -13.8833
            39  C8x C    29.7413  -12.5944
            40  N5y N    28.8993  -11.4750 #+
            41  C8x C    27.5099  -11.6444
            42  C8x C    26.9615  -12.9332
            43  C1a C    29.4480  -10.1856
            44  C6a C    31.7388  -18.7753
            45  O6a O    32.9522  -19.4759
            46  C1a C    30.5254  -19.4759
            47  O6a O    31.7388  -17.3743
            48  O0  O    35.3124  -16.1133
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   24  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 2
            34   14  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   32  36 2
            40   35  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   37  42 1
            47   40  43 1
            48   44  45 1
            49   44  46 1
            50   44  47 2
///
ENTRY       D08885                      Drug
NAME        Ceftobiprole (USAN/INN)
FORMULA     C20H22N8O6S2
EXACT_MASS  534.1104
MOL_WEIGHT  534.5687
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01209
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, Cephalosporin, broad spectrum
            See Ceftobiprole medocaril [DR:D08886]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 209467-52-7
            PubChem: 96025568
            ChEBI: 140407
            LigandBox: D08885
            NIKKAJI: J1.478.123D
ATOM        36
            1   C1y C    16.5900  -18.2700
            2   N1y N    16.5900  -19.6700
            3   C2y C    17.7800  -20.3700
            4   C2y C    19.0400  -19.6700
            5   C1x C    19.0400  -18.2700
            6   S2x S    17.7800  -17.5700
            7   C1y C    15.1900  -18.2700
            8   C5x C    15.1900  -19.6700
            9   N1b N    14.0000  -17.5700
            10  C5a C    12.8100  -18.2700
            11  C2c C    11.6200  -17.5700
            12  O5a O    12.8100  -19.6700
            13  C8y C    10.4300  -18.2700
            14  N2b N    11.6200  -16.1700
            15  O1b O    12.8100  -15.4700
            16  N5x N     9.1000  -17.8500
            17  C8y C     8.2600  -18.9700
            18  S2x S     9.1000  -20.0900
            19  N5x N    10.4300  -19.6700
            20  N1a N     6.8600  -18.9700
            21  O5x O    14.0000  -20.3700
            22  C6a C    17.7800  -21.7700
            23  O6a O    16.5200  -22.4700
            24  O6a O    18.9700  -22.4700
            25  C2b C    20.2300  -20.3700
            26  C2y C    21.4900  -19.6700
            27  C5x C    22.6100  -20.5100
            28  N1y N    23.7300  -19.6700
            29  C1x C    23.3100  -18.3400
            30  C1x C    21.8400  -18.3400
            31  O5x O    22.6100  -21.9100
            32  C1y C    24.9200  -20.3700
            33  C1x C    25.3400  -21.7000
            34  C1x C    26.7400  -21.7000
            35  N1x N    27.1600  -20.3700
            36  C1x C    26.0400  -19.5300
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 1
            13   10  12 2
            14   11  13 1
            15   11  14 2
            16   14  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 1
            21   13  19 2
            22   17  20 1
            23    8  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27    4  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
            34   27  31 2
            35   32  28 1 #Up
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  36 1
///
ENTRY       D08886                      Drug
NAME        Ceftobiprole medocaril (USAN)
FORMULA     C26H25N8O11S2. Na
EXACT_MASS  712.0982
MOL_WEIGHT  712.6435
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DI01
            Chemical structure group: DG01209
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 252188-71-9
            PubChem: 96025569
            LigandBox: D08886
ATOM        48
            1   Z   Na   19.9007  -24.8628 #+
            2   C1y C    15.8900  -20.3000
            3   N1y N    15.8900  -21.7000
            4   C2y C    17.0800  -22.4000
            5   C2y C    18.3400  -21.7000
            6   C1x C    18.3400  -20.3000
            7   S2x S    17.0800  -19.6000
            8   C1y C    14.4900  -20.3000
            9   C5x C    14.4900  -21.7000
            10  N1b N    13.3000  -19.6000
            11  C5a C    12.1100  -20.3000
            12  C2c C    10.9200  -19.6000
            13  O5a O    12.1100  -21.7000
            14  C8y C     9.7300  -20.3000
            15  N2b N    10.9200  -18.2000
            16  O1b O    12.1100  -17.5000
            17  N5x N     8.4000  -19.8800
            18  C8y C     7.5600  -21.0000
            19  S2x S     8.4000  -22.1200
            20  N5x N     9.7300  -21.7000
            21  N1a N     6.1600  -21.0000
            22  O5x O    13.3000  -22.4000
            23  C6a C    17.0800  -23.8000
            24  O6a O    15.8200  -24.5000
            25  O6a O    18.2700  -24.5000 #-
            26  C2b C    19.5300  -22.4000
            27  C2y C    20.7900  -21.7000
            28  C5x C    21.9100  -22.5400
            29  N1y N    23.0300  -21.7000
            30  C1x C    22.6100  -20.3700
            31  C1x C    21.1400  -20.3700
            32  O5x O    21.9100  -23.9400
            33  C1y C    24.2200  -22.4000
            34  C1x C    24.6400  -23.7300
            35  C1x C    26.0400  -23.7300
            36  N1y N    26.4600  -22.4000
            37  C1x C    25.3400  -21.5600
            38  C7a C    27.6500  -21.7000
            39  O7a O    28.8400  -22.4000
            40  O6a O    27.6500  -20.3000
            41  C1b C    30.0300  -21.7000
            42  C8y C    31.2200  -22.4000
            43  C8y C    31.2200  -23.8000
            44  O7x O    32.5500  -24.2200
            45  C8y C    33.3900  -23.1000
            46  O7x O    32.6200  -21.9800
            47  C1a C    30.1000  -24.6400
            48  O6a O    34.7897  -23.1288
BOND        52
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 2
            16   15  16 1
            17   14  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   14  20 2
            22   18  21 1
            23    9  22 2
            24    4  23 1
            25   23  24 2
            26   23  25 1
            27    5  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   27  31 1
            34   28  32 2
            35   33  29 1 #Up
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  37 1
            41   38  39 1
            42   38  36 1
            43   38  40 2
            44   39  41 1
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   42  46 1
            51   43  47 1
            52   45  48 2
///
ENTRY       D08887                      Drug
NAME        Cenersen sodium (USAN)
FORMULA     C187H226N62Na19O103P19S19
EXACT_MASS  6620.2117
MOL_WEIGHT  6624.691
EFFICACY    Antineoplastic, Translation inhibitor
COMMENT     Antisense oligonucleotide
TARGET      TP53 (p53) [HSA:7157] [KO:K04451] (mRNA)
DBLINKS     CAS: 872847-66-0
            PubChem: 96025570
///
ENTRY       D08888                      Drug
NAME        Cetyl palmitate (NF)
FORMULA     C32H64O2
EXACT_MASS  480.4906
MOL_WEIGHT  480.8494
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 540-10-3
            PubChem: 96025571
            ChEBI: 75584
            LigandBox: D08888
            NIKKAJI: J65.556B
ATOM        34
            1   C1a C     8.9812  -16.1242
            2   C1b C    10.2376  -15.4262
            3   C1b C    11.4242  -16.1242
            4   C1b C    12.6108  -15.4262
            5   C1b C    13.7974  -16.1242
            6   C1b C    15.0538  -15.4262
            7   C1b C    16.2403  -16.1242
            8   C1b C    17.4269  -15.4262
            9   C1b C    18.6135  -16.1242
            10  C1b C    19.8699  -15.4262
            11  C1b C    21.0565  -16.1242
            12  C1b C    22.2431  -15.4262
            13  C1b C    23.4297  -16.1242
            14  C1b C    24.6163  -15.4262
            15  C1b C    25.8726  -16.1242
            16  C7a C    27.0592  -15.4262
            17  O7a O    28.2458  -16.1242
            18  C1a C    10.1688  -18.4276
            19  C1b C    11.4252  -17.7296
            20  C1b C    12.6118  -18.4276
            21  C1b C    13.7984  -17.7296
            22  C1b C    14.9850  -18.4276
            23  C1b C    16.2413  -17.7296
            24  C1b C    17.4279  -18.4276
            25  C1b C    18.6145  -17.7296
            26  C1b C    19.8011  -18.4276
            27  C1b C    20.9877  -17.7296
            28  C1b C    22.2441  -18.4276
            29  C1b C    23.4307  -17.7296
            30  C1b C    24.6173  -18.4276
            31  C1b C    25.8038  -17.7296
            32  C1b C    27.0602  -18.4276
            33  C1b C    28.2468  -17.7296
            34  O6a O    27.0592  -14.0303
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   17  33 1
            33   16  34 2
///
ENTRY       D08889                      Drug
NAME        Cevipabulin succinate (USAN)
FORMULA     C18H18ClF5N6O. C4H6O4. 2H2O
EXACT_MASS  618.1628
MOL_WEIGHT  618.9387
REMARK      Chemical structure group: DG01413
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 852954-81-5
            PubChem: 96025572
            LigandBox: D08889
ATOM        41
            1   C8y C    22.6800  -17.2900
            2   C8y C    22.6800  -18.6900
            3   N5x N    23.8700  -19.3900
            4   C8y C    25.1300  -18.6900
            5   N4y N    25.1300  -17.2900
            6   C8y C    23.8700  -16.5900
            7   N5x N    26.4600  -19.1100
            8   C8x C    27.2300  -17.9900
            9   N5x N    26.4600  -16.8700
            10  X   Cl   21.4900  -19.3900
            11  N1b N    23.8700  -14.8400
            12  C8y C    21.4900  -16.5900
            13  C1c C    25.0600  -14.1400
            14  C1d C    26.2500  -14.8400
            15  X   F    27.5100  -15.5400
            16  X   F    25.5500  -16.0300
            17  X   F    26.9500  -13.6500
            18  C1a C    25.0600  -12.7400
            19  C8y C    21.4900  -15.1900
            20  C8x C    20.2300  -14.4900
            21  C8y C    19.0400  -15.1900
            22  C8x C    19.0400  -16.5900
            23  C8y C    20.2300  -17.2900
            24  X   F    22.6800  -14.4900
            25  X   F    20.2300  -18.6900
            26  O2a O    17.8500  -14.4900
            27  C1b C    16.6600  -15.1900
            28  C1b C    15.4700  -14.4900
            29  C1b C    14.2800  -15.1900
            30  N1b N    13.0900  -14.4900
            31  C1a C    11.9000  -15.1900
            32  O6a O    30.3100  -14.9800
            33  C6a C    31.5224  -14.2800
            34  C1b C    32.7349  -14.9800
            35  C1b C    33.9473  -14.2800
            36  C6a C    35.1597  -14.9800
            37  O6a O    36.3722  -14.2800
            38  O6a O    31.5224  -12.8802
            39  O6a O    35.1597  -16.3799
            40  O0  O    33.1100  -18.3400
            41  O0  O    33.1100  -18.3400
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12    6  11 1
            13    1  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19   13  18 1 #Up
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   19  24 1
            27   23  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   33  38 2
            40   36  39 2
BRACKET     1    30.9400  -19.1100   30.9400  -17.1500
            1    33.7400  -17.1500   33.7400  -19.1100
            1  2
  ORIGINAL  1   40
  REPEAT    1   41
///
ENTRY       D08890                      Drug
NAME        Choline fenofibrate (USAN/INN);
            Trilipix (TN)
FORMULA     C17H14ClO4. C5H14NO
EXACT_MASS  421.1656
MOL_WEIGHT  421.9144
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: C10AB11
            Chemical structure group: DG01548
            Product (DG01548): D00565<JP/US> D08890<US>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
  DISEASE   Hypertriglyceridemia [DS:H01637]
            Primary hypercholesterolemia or mixed dyslipidemia [DS:H01635]
COMMENT     Clofibrate derivative
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 856676-23-8
            PubChem: 96025573
            LigandBox: D08890
ATOM        29
            1   C8y C    18.3598  -16.7433
            2   C5a C    17.1689  -17.4439
            3   C8x C    19.6208  -17.4439
            4   C8x C    18.3598  -15.3422
            5   C8y C    15.9779  -16.7433
            6   O5a O    17.1689  -18.8450
            7   C8x C    20.8118  -16.7433
            8   C8x C    19.6208  -14.6417
            9   C8x C    14.7169  -17.4439
            10  C8x C    15.9779  -15.3422
            11  C8y C    20.8118  -15.3422
            12  C8x C    13.5260  -16.7433
            13  C8x C    14.7169  -14.6417
            14  O2a O    22.0027  -14.6417
            15  C8y C    13.5260  -15.3422
            16  C1d C    23.2637  -15.3422
            17  X   Cl   12.3350  -14.6417
            18  C6a C    24.4547  -14.6417
            19  O6a O    25.6456  -15.3422 #-
            20  O6a O    24.4547  -13.2406
            21  C1a C    22.5632  -16.5332
            22  C1a C    23.9643  -16.5332
            23  C1a C    29.8900  -16.7300
            24  N1d N    31.0800  -16.0300 #+
            25  C1b C    32.3400  -16.7300
            26  C1b C    33.5300  -16.0300
            27  O1a O    34.7200  -16.7300
            28  C1a C    31.0800  -14.6300
            29  C1a C    31.0800  -17.4300
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20    8  11 1
            21   13  15 1
            22   16  21 1
            23   16  22 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   24  28 1
            29   24  29 1
///
ENTRY       D08891                      Drug
NAME        Cintredekin besudotox (USAN/INN)
FORMULA     C2234H3512N650O682S10
EXACT_MASS  50677.7321
MOL_WEIGHT  50708.3849
SEQUENCE    MHSPGPVPPS TALRELIEEL VNITQNQKAP LCNGSMVWSI NLTAGMYCAA LESLINVSGC
            SAIEKTQRML SGFCPHKVSA GQFSSLHVRD TKIEVAQFVK DLLLHLKKLF REGRFNKASG
            GPEGGSLAAL TAHQACHLPL ETFTRHRQPR GWEQLEQCGY PVQRLVALYL AARLSWNQVD
            QVIRNALASP GSGGDLGEAI REQPEQARLA LTLAAAESER FVRQGTGNDE AGAANGPADS
            GDALLERNYP TGAEFLGDGG DVSFSTRGTQ NWTVERLLQA HRQLEERGYV FVGYHGTFLE
            AAQSIVFGGV RARSQDLDAI WRGFYIAGDP ALAYGYAQDQ EPDARGRIRN GALLRVYVPR
            SSLPGFYRTS LTLAAPEAAG EVERLIGHPL PLRLDAITGP EEEGGRLETI LGWPLAERTV
            VIPSAIPTDP RNVGGDLDPS SIPDQEQAIS ALPDYASQPG QPPREDLR
            (Disulfide bridge: 32-60, 48-74, 136-158)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     interleukin 13 (IL13) [HSA:3596] [KO:K05435] analog
            Treatment of malignant glioma, including glioblastoma multiforme and anaplastic astrocytoma
DBLINKS     CAS: 372075-36-0
            PubChem: 96025574
///
ENTRY       D08892                      Drug
NAME        Clevidipine (USAN/INN);
            Clevidipine butyrate;
            Cleviprex (TN)
FORMULA     C21H23Cl2NO6
EXACT_MASS  455.0902
MOL_WEIGHT  456.3164
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
REMARK      ATC code: C08CA16
            Product: D08892<US>
EFFICACY    Antihypertensive, Calcium channel blocker
  DISEASE   High blood pressure [DS:H01633]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 167221-71-8
            PubChem: 96025575
            LigandBox: D08892
            NIKKAJI: J772.200A
ATOM        30
            1   C2y C    22.3404  -13.2197
            2   C2y C    22.3404  -14.6377
            3   C1y C    23.5685  -15.3468
            4   C2y C    24.7966  -14.6377
            5   C2y C    24.7966  -13.2197
            6   N1x N    23.5685  -12.5106
            7   C1a C    26.0436  -12.4995
            8   C1a C    21.1124  -12.5106
            9   C7a C    26.0501  -15.3468
            10  O7a O    27.2783  -14.6377
            11  C1b C    28.5063  -15.3468
            12  O7a O    29.7344  -14.6377
            13  C7a C    30.9625  -15.3468
            14  C1b C    32.1906  -14.6377
            15  C1b C    33.4186  -15.3468
            16  C1a C    34.6468  -14.6377
            17  C7a C    21.1124  -15.3468
            18  O7a O    19.9015  -14.6475
            19  O6a O    21.1123  -16.7646
            20  O6a O    26.0564  -16.4100
            21  O6a O    30.9625  -16.7645
            22  C1a C    18.6987  -15.3418
            23  C8y C    23.5685  -16.7646
            24  C8x C    22.3234  -17.4836
            25  C8x C    22.3235  -18.9017
            26  C8x C    23.5517  -19.6106
            27  C8y C    24.7967  -18.8916
            28  C8y C    24.7966  -17.4736
            29  X   Cl   26.0438  -19.6117
            30  X   Cl   25.9537  -17.4611
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19   17  19 2
            20    9  20 2
            21   13  21 2
            22   18  22 1
            23    3  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30   27  29 1
            31   28  30 1
///
ENTRY       D08893                      Drug
NAME        Cobiprostone (USAN)
FORMULA     C21H34F2O5
EXACT_MASS  404.2374
MOL_WEIGHT  404.4885
EFFICACY    Anti-ulcerative
COMMENT     Prostaglandin derivative
            Treatment of gastrointestinal disorders
DBLINKS     CAS: 333963-42-1
            PubChem: 96025576
            LigandBox: D08893
ATOM        28
            1   C1y C    15.3300  -25.2700
            2   C5x C    15.3300  -26.6700
            3   C1x C    16.6600  -27.0900
            4   C1y C    17.5000  -25.9700
            5   C1y C    16.6600  -24.8500
            6   C1b C    14.1400  -24.5700
            7   C1b C    12.8800  -25.2700
            8   O5x O    14.1400  -27.3700
            9   O2x O    18.9000  -25.9700
            10  C1z C    19.6000  -24.7800
            11  C1x C    18.9000  -23.5900
            12  C1x C    17.5000  -23.5900
            13  C1b C    11.6900  -24.5700
            14  C1b C    10.4300  -25.2700
            15  C1b C     9.3100  -24.5700
            16  C1b C     8.1200  -25.2700
            17  C6a C     6.9300  -24.5700
            18  O6a O     5.7400  -25.2700
            19  O6a O     6.9300  -23.1700
            20  O1a O    20.5800  -25.7600
            21  C1d C    20.5800  -23.7300
            22  C1b C    21.7700  -24.4300
            23  C1c C    22.9600  -23.7300
            24  C1b C    24.2200  -24.4300
            25  C1a C    25.4100  -23.7300
            26  X   F    21.5600  -22.7500
            27  X   F    19.6000  -22.7500
            28  C1a C    22.9428  -22.3301
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     6   7 1
            8     2   8 2
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12   5 1
            14    7  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   10  20 1 #Up
            22   10  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   21  26 1
            28   21  27 1
            29   23  28 1 #Up
///
ENTRY       D08894                      Drug
NAME        Copper undecylenate (USAN)
FORMULA     (C11H19O2)2. Cu
EXACT_MASS  429.2066
MOL_WEIGHT  430.0807
REMARK      ATC code: D01AE04
            Chemical structure group: DG00373
EFFICACY    Antifungal
DBLINKS     CAS: 35322-29-3
            PubChem: 96025577
            LigandBox: D08894
            NIKKAJI: J260.585F
ATOM        27
            1   O6a O    18.3624  -15.2600 #-
            2   C6a C    19.5749  -15.9600
            3   C1b C    20.7873  -15.2600
            4   C1b C    21.9997  -15.9600
            5   C1b C    23.2122  -15.2600
            6   C1b C    24.4246  -15.9600
            7   C1b C    25.6370  -15.2600
            8   C1b C    26.8495  -15.9600
            9   C1b C    28.0619  -15.2600
            10  C1b C    29.2744  -15.9600
            11  C2b C    30.4868  -15.2600
            12  C2a C    31.6992  -15.9600
            13  O6a O    19.5749  -17.3598
            14  Z   Cu   37.2400  -16.9400 #2+
            15  O6a O    18.3624  -15.2600 #-
            16  C6a C    19.5749  -15.9600
            17  C1b C    20.7873  -15.2600
            18  C1b C    21.9997  -15.9600
            19  C1b C    23.2122  -15.2600
            20  C1b C    24.4246  -15.9600
            21  C1b C    25.6370  -15.2600
            22  C1b C    26.8495  -15.9600
            23  C1b C    28.0619  -15.2600
            24  C1b C    29.2744  -15.9600
            25  C2b C    30.4868  -15.2600
            26  C2a C    31.6992  -15.9600
            27  O6a O    19.5749  -17.3598
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12    2  13 2
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 2
            24   16  27 2
BRACKET     1    16.4500  -18.4100   16.4500  -13.6500
            1    33.6700  -13.6500   33.6700  -18.4100
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13
  REPEAT    1   15  16  17  18  19  20  21  22  23  24  25  26  27
///
ENTRY       D08895                      Drug
NAME        Corifollitropin alfa (INN/USAN);
            Elonva (TN)
SEQUENCE    (alpha-subunit) APDVQDCPEC TLQENPFFSQ PGAPILQCMG CCFSRAYPTP
            LRSKKTMLVQ KNVTSESTCC VAKSYNRVTV MGGFKVENHT ACHCSTCYYH KS
            (beta-subunit) NSCELTNITI AIEKEECRFC ISINTTWCAG YCYTRDLVYK
            DPARPKIQKT CTFKELVYET VRVPGCAHHA DSLYTYPVAT QCHCGKCDSD STDCTVRGLG
            PSYCSFGEMK ESSSSKAPPP SLPSPSRLPG PSDTPILPQ
  TYPE      Peptide
REMARK      ATC code: G03GA09
EFFICACY    Follicle stimulating hormone receptor agonist
TARGET      FSHR [HSA:2492] [KO:K04247]
DBLINKS     CAS: 195962-23-3
            PubChem: 96025578
///
ENTRY       D08896                      Drug
NAME        Dacetuzumab (USAN)
FORMULA     C6452H9964N1732O1998S42
EXACT_MASS  145019.9592
MOL_WEIGHT  145109.2862
SEQUENCE
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD40 antibody
COMMENT     Monoclonal antibody
            Treatment of CD40-positive cancers
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 880486-59-9
            PubChem: 96025579
///
ENTRY       D08897                      Drug
NAME        Dapagliflozin (USAN/INN);
            Forxiga (TN)
FORMULA     C21H25ClO6
EXACT_MASS  408.134
MOL_WEIGHT  408.8726
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
REMARK      Same as: C22193
            ATC code: A10BK01
            Chemical structure group: DG00122
            Product (DG00122): D09763<JP/US>
            Product (mixture): D10586<US> D10826<US>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
            Treatment of type 1 or type 2 diabetes, or any condition causing hyperglycemia
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT1A9 [HSA:54600]
INTERACTION  
DBLINKS     CAS: 461432-26-8
            PubChem: 96025580
            ChEBI: 85078
            LigandBox: D08897
ATOM        28
            1   C8y C    24.2958  -19.6721
            2   C8x C    24.2958  -21.0723
            3   C8x C    25.5083  -21.7724
            4   C8y C    26.7210  -21.0723
            5   C8y C    26.7210  -19.6721
            6   C8x C    25.5083  -18.9720
            7   C1b C    27.9523  -18.9610
            8   C8y C    29.1576  -19.6568
            9   C8x C    29.1580  -21.0719
            10  C8x C    30.3708  -21.7717
            11  C8y C    31.5833  -21.0712
            12  C8x C    31.5828  -19.6560
            13  C8x C    30.3700  -18.9563
            14  X   Cl   27.9523  -21.7834
            15  O2a O    32.7916  -21.7684
            16  C1b C    33.9837  -21.0796
            17  C1a C    35.1734  -21.7660
            18  C1y C    23.0832  -18.9720
            19  O2x O    23.0832  -17.5720
            20  C1y C    21.8706  -16.8719
            21  C1y C    20.6580  -17.5720
            22  C1y C    20.6580  -18.9720
            23  C1y C    21.8706  -19.6721
            24  O1a O    21.8706  -21.0721
            25  O1a O    19.4433  -16.8707
            26  O1a O    19.4433  -19.6733
            27  C1b C    21.8706  -15.4718
            28  O1a O    23.0661  -14.7814
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   18   1 1 #Up
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   23  24 1 #Down
            27   21  25 1 #Down
            28   22  26 1 #Up
            29   20  27 1 #Up
            30   27  28 1
///
ENTRY       D08898                      Drug
NAME        Darinaparsin (JAN/USAN);
            Darvias (TN)
FORMULA     C12H22AsN3O6S
EXACT_MASS  411.0445
MOL_WEIGHT  411.3062
REMARK      Therapeutic category: 4291
            Product: D08898<JP>
EFFICACY    Antineoplastic
COMMENT     organic arsenical
INTERACTION  
DBLINKS     CAS: 69819-86-9
            PubChem: 96025581
ATOM        23
            1   O6a O    14.9106  -16.7308
            2   C6a C    16.1231  -16.0308
            3   C1c C    17.3356  -16.7308
            4   C1b C    18.5481  -16.0308
            5   C1b C    19.7605  -16.7308
            6   C5a C    20.9731  -16.0308
            7   N1b N    22.1856  -16.7308
            8   C1c C    23.3980  -16.0308
            9   C5a C    24.6106  -16.7308
            10  N1b N    25.8231  -16.0308
            11  C1b C    27.0356  -16.7308
            12  C6a C    28.2481  -16.0308
            13  O6a O    29.4605  -16.7308
            14  O6a O    16.1231  -14.6309
            15  O5a O    20.9731  -14.6310
            16  O5a O    24.6106  -18.1306
            17  O6a O    28.2481  -14.6311
            18  C1b C    23.3980  -14.6308
            19  S2a S    24.6105  -13.9308
            20  Z   As   24.6105  -12.5307
            21  C1a C    26.1258  -11.4672
            22  C1a C    23.4210  -11.6338
            23  N1a N    17.3356  -18.1307
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    6  15 2
            15    9  16 2
            16   12  17 2
            17    8  18 1 #Up
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    3  23 1 #Down
///
ENTRY       D08899                      Drug
NAME        Deferitrin (USAN/INN)
FORMULA     C11H11NO4S
EXACT_MASS  253.0409
MOL_WEIGHT  253.2743
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
EFFICACY    Antidote (iron), Chelating agent
COMMENT     Tridentate oral chelator intended for use in the primary treatment of iron overload resulting from transfusion therapy
INTERACTION  
DBLINKS     CAS: 239101-33-8
            PubChem: 96025582
            LigandBox: D08899
ATOM        17
            1   C8x C    19.0507  -16.1078
            2   C8y C    19.0507  -17.5085
            3   C8x C    20.2637  -18.2089
            4   C8y C    21.4768  -17.5085
            5   C8y C    21.4768  -16.1078
            6   C8x C    20.2637  -15.4075
            7   C2y C    22.7085  -15.3965
            8   S2x S    23.9788  -15.9620
            9   C1x C    24.9091  -14.9285
            10  C1z C    24.2139  -13.7244
            11  N2x N    22.8538  -14.0136
            12  C1a C    23.8513  -12.3714
            13  C6a C    25.5236  -13.1818
            14  O6a O    26.6088  -14.0144
            15  O6a O    25.7081  -11.7822
            16  O1a O    17.8377  -18.2089
            17  O1a O    22.7085  -18.2199
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   10  12 1 #Down
            14   10  13 1 #Up
            15   13  14 1
            16   13  15 2
            17    2  16 1
            18    4  17 1
///
ENTRY       D08900                      Drug
NAME        Ridaforolimus (JAN/USAN);
            Deforolimus
FORMULA     C53H84NO14P
EXACT_MASS  989.5629
MOL_WEIGHT  990.2061
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
REMARK      Same as: C15183
            ATC code: L01EG03
EFFICACY    Antineoplastic, mTOR inhibitor
TARGET      MTOR [HSA:2475] [KO:K07203]
INTERACTION  
DBLINKS     CAS: 572924-54-0
            PubChem: 96025583
            ChEBI: 79700 82677
            LigandBox: D08900
            NIKKAJI: J2.698.200F
ATOM        69
            1   N1y N    13.1021  -11.6913
            2   C1y C    14.2922  -10.9912
            3   C5a C    13.1021  -13.0915
            4   C1x C    11.8418  -10.9912
            5   C7a C    15.4823  -11.6913
            6   C1x C    14.2922   -9.5910
            7   C5a C    11.8418  -13.7916
            8   O5a O    14.2922  -13.7916
            9   C1x C    11.8418   -9.5910
            10  O7a O    16.6725  -10.9912
            11  O6a O    15.4823  -12.8114
            12  C1x C    13.1021   -8.8209
            13  C1z C    11.8418  -15.1918
            14  O5a O    10.6517  -13.0215
            15  C1c C    17.9326  -11.6913
            16  O2x O    13.0321  -15.8919
            17  C1y C    10.5817  -15.8919
            18  C1c C    19.1228  -10.9912
            19  C1b C    17.9326  -13.0915
            20  C1y C    13.0321  -17.2921
            21  C1x C    10.5817  -17.2220
            22  C1a C     9.3916  -15.1218
            23  C1b C    20.3830  -11.6913
            24  C1a C    19.1228   -9.5910
            25  C5a C    19.1228  -13.7916
            26  C1b C    14.2222  -17.9922
            27  C1x C    11.8418  -17.9922
            28  C1y C    21.5731  -10.9912
            29  C1c C    19.1228  -15.1918
            30  O5a O    20.3830  -13.0215
            31  C1c C    14.2222  -19.3922
            32  C1x C    22.7632  -11.6913
            33  C1x C    21.5731   -9.5910
            34  C2b C    20.3830  -15.8919
            35  C1a C    17.9326  -15.8919
            36  C2c C    15.4123  -20.0923
            37  O2a O    13.0321  -20.0923
            38  C1y C    23.8834  -10.9912
            39  C1x C    22.7632   -8.8909
            40  C2c C    20.3830  -17.2220
            41  C2b C    15.4123  -21.4925
            42  C1a C    16.6725  -19.3922
            43  C1a C    13.0321  -21.4925
            44  C1y C    23.8834   -9.5910
            45  O2a O    25.1436  -11.6913
            46  C1c C    21.5731  -17.9221
            47  C1a C    19.1228  -17.9221
            48  C2b C    16.6024  -22.1926
            49  O2b O    25.1436   -8.8209
            50  C1c C    21.5731  -19.3223
            51  O1a O    22.7632  -17.2220
            52  C2b C    16.6024  -23.5928
            53  C5a C    22.7632  -20.0223
            54  O2a O    20.3130  -20.0223
            55  C2b C    17.8627  -24.2929
            56  C1c C    22.7632  -21.4225
            57  O5a O    23.8834  -19.3223
            58  C1a C    20.3130  -21.4225
            59  C2b C    19.0528  -23.5928
            60  C1b C    21.2235  -22.1226
            61  C1a C    23.8834  -22.1226
            62  C1c C    20.4530  -23.5928
            63  C1a C    20.8030  -24.9230
            64  C1a C    25.1436  -13.0915
            65  P1a P    26.5438   -8.8209
            66  C1a C    27.9440   -8.8209
            67  C1a C    26.5438  -10.2211
            68  O3b O    26.5438   -7.4207
            69  O1a O    10.6294  -14.3518
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   20  16 1 #Down
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   18  24 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 1
            27   28  23 1 #Down
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1 #Up
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   34  40 2
            40   36  41 2
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 1 #Down
            45   40  46 1
            46   40  47 1
            47   41  48 1
            48   44  49 1 #Up
            49   46  50 1
            50   46  51 1 #Up
            51   48  52 2
            52   50  53 1
            53   50  54 1 #Down
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   55  59 2
            59   56  60 1
            60   56  61 1 #Down
            61   59  62 1
            62   62  63 1 #Down
            63    9  12 1
            64   21  27 1
            65   39  44 1
            66   60  62 1
            67   45  64 1
            68   49  65 1
            69   65  66 1
            70   65  67 1
            71   65  68 2
            72   13  69 1 #Up
///
ENTRY       D08901                      Drug
NAME        Degarelix (INN/USAN)
FORMULA     C82H103ClN18O16
EXACT_MASS  1630.7488
MOL_WEIGHT  1632.2592
REMARK      ATC code: L02BX02
            Chemical structure group: DG00736
            Product (DG00736): D09400<JP/US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
COMMENT     pituitary hormone-release inhibiting peptide
            Treatment of prostate cancer
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 214766-78-6
            PubChem: 96025584
            LigandBox: D08901
            NIKKAJI: J1.951.873F
ATOM        117
            1   C1c C    12.1210  -17.5933
            2   C5a C    13.3354  -16.8922
            3   N1b N    14.5499  -17.5933
            4   C1c C    15.7643  -16.8922
            5   C5a C    16.9787  -17.5933
            6   N1b N    18.1932  -16.8922
            7   C1c C    19.4076  -17.5933
            8   C5a C    20.6220  -16.8922
            9   N1b N    21.8365  -17.5933
            10  C1c C    23.0509  -16.8922
            11  C5a C    24.2655  -17.5933
            12  N1b N    25.4799  -16.8922
            13  C1c C    26.6942  -17.5933
            14  C5a C    27.9087  -16.8922
            15  N1b N    29.1231  -17.5933
            16  C1c C    30.3375  -16.8922
            17  C5a C    31.5520  -17.5933
            18  N1b N    32.7664  -16.8922
            19  C1c C    33.9808  -17.5933
            20  C5a C    35.1953  -16.8922
            21  N1b N    36.4096  -17.5933
            22  C1c C    37.5953  -16.8922
            23  C5a C    38.8098  -17.5933
            24  N1b N    10.9066  -16.8922
            25  O5a O    38.7731  -18.9942
            26  O5a O    35.1953  -15.4900
            27  O5a O    31.5520  -18.9956
            28  O5a O    27.9087  -15.4900
            29  O5a O    24.2655  -18.9955
            30  O5a O    20.6220  -15.4901
            31  O5a O    16.9787  -18.9955
            32  C1b C    37.5880  -15.4901
            33  C1b C    38.7893  -14.7922
            34  C1b C    38.7932  -13.3899
            35  C1b C    40.0096  -12.6922
            36  N1b N    40.0135  -11.2899
            37  O5a O    13.3354  -15.4902
            38  C5a C     9.7091  -17.5837
            39  C1a C     8.5198  -16.8972
            40  O5a O     9.7090  -18.9953
            41  C1b C    33.9808  -18.9955
            42  C1b C    30.3375  -15.4901
            43  C1b C    26.6942  -18.9956
            44  C1b C    15.7643  -15.4900
            45  C1b C    23.0509  -15.4900
            46  C1b C    19.4076  -18.9956
            47  C1c C    35.1952  -19.6967
            48  C1a C    36.4048  -18.9982
            49  C1a C    35.1952  -21.0991
            50  C8y C    31.5519  -14.7889
            51  C8x C    32.7596  -15.4861
            52  C8x C    33.9741  -14.7849
            53  C8y C    33.9741  -13.3827
            54  C8x C    32.7664  -12.6855
            55  C8x C    31.5519  -13.3866
            56  N1b N    35.2039  -12.6724
            57  C5a C    36.4126  -13.3701
            58  N1a N    37.5961  -12.6868
            59  O5a O    36.4131  -14.7884
            60  C8y C    27.9086  -19.6968
            61  C8x C    27.9086  -21.0991
            62  C8x C    29.1231  -21.8002
            63  C8y C    30.3375  -21.0991
            64  C8x C    30.3375  -19.6968
            65  C8x C    29.1231  -18.9956
            66  N1b N    31.5620  -21.8060
            67  C5a C    31.5620  -23.2085
            68  O5a O    30.3360  -23.9166
            69  C1y C    32.7597  -23.8999
            70  C1x C    32.7597  -25.3059
            71  C5x C    33.9742  -26.0070
            72  N1x N    35.1886  -25.3058
            73  C5x C    35.1885  -23.8998
            74  N1x N    33.9741  -23.1987
            75  O5x O    36.4015  -23.1995
            76  O5x O    33.9743  -27.4094
            77  O1a O    24.2654  -14.7888
            78  C8y C    20.6220  -19.6968
            79  C8x C    20.6220  -21.0990
            80  C8x C    21.8365  -21.8001
            81  C8x C    23.0509  -21.0990
            82  N5x N    23.0509  -19.6968
            83  C8x C    21.8365  -18.9956
            84  C8y C    16.9787  -14.7888
            85  C8x C    18.1783  -15.4814
            86  C8x C    19.3928  -14.7803
            87  C8y C    19.3929  -13.3780
            88  C8x C    18.1934  -12.6855
            89  C8x C    16.9789  -13.3865
            90  X   Cl   20.6186  -12.6703
            91  C1b C    12.1210  -18.9956
            92  C8y C    13.3354  -19.6968
            93  C8x C    13.3354  -21.0989
            94  C8y C    14.5499  -21.8000
            95  C8y C    15.7643  -21.0989
            96  C8x C    15.7643  -19.6968
            97  C8x C    14.5499  -18.9956
            98  C8x C    14.5499  -23.2025
            99  C8x C    15.7643  -23.9036
            100 C8x C    16.9787  -23.2025
            101 C8x C    16.9787  -21.8000
            102 C1c C    41.2445  -10.5837
            103 C1a C    41.2445   -9.1813
            104 C1a C    42.4400  -11.2764
            105 N1y N    40.0537  -16.8966
            106 C1y C    41.3059  -17.4737
            107 C1x C    42.2419  -16.4611
            108 C1x C    41.5681  -15.2581
            109 C1x C    40.2156  -15.5272
            110 C5a C    41.3059  -18.8761
            111 O5a O    40.0892  -19.5786
            112 N1b N    42.5013  -19.5660
            113 C1c C    43.7058  -18.8702
            114 C5a C    44.8918  -19.5547
            115 N1a N    46.0866  -18.8645
            116 C1a C    43.7058  -17.4545
            117 O5a O    44.8922  -20.9600
BOND        124
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    1  24 1
            24   23  25 2
            25   20  26 2
            26   17  27 2
            27   14  28 2
            28   11  29 2
            29    8  30 2
            30    5  31 2
            31   22  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    2  37 2
            37   24  38 1
            38   38  39 1
            39   38  40 2
            40   19  41 1 #Down
            41   16  42 1 #Down
            42   13  43 1 #Down
            43    4  44 1 #Down
            44   10  45 1 #Up
            45    7  46 1 #Up
            46   41  47 1
            47   47  48 1
            48   47  49 1
            49   42  50 1
            50   50  51 2
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   54  55 2
            55   50  55 1
            56   53  56 1
            57   56  57 1
            58   57  58 1
            59   57  59 2
            60   43  60 1
            61   60  61 2
            62   61  62 1
            63   62  63 2
            64   63  64 1
            65   64  65 2
            66   60  65 1
            67   63  66 1
            68   66  67 1
            69   67  68 2
            70   69  67 1 #Up
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   69  74 1
            77   73  75 2
            78   71  76 2
            79   45  77 1
            80   46  78 1
            81   78  79 2
            82   79  80 1
            83   80  81 2
            84   81  82 1
            85   82  83 2
            86   78  83 1
            87   44  84 1
            88   84  85 2
            89   85  86 1
            90   86  87 2
            91   87  88 1
            92   88  89 2
            93   84  89 1
            94   87  90 1
            95    1  91 1 #Up
            96   91  92 1
            97   92  93 2
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  92  97 1
            103  94  98 1
            104  98  99 2
            105  99 100 1
            106 100 101 2
            107  95 101 1
            108  36 102 1
            109 102 103 1
            110 102 104 1
            111  23 105 1
            112 105 106 1
            113 106 107 1
            114 107 108 1
            115 108 109 1
            116 105 109 1
            117 106 110 1 #Up
            118 110 111 2
            119 110 112 1
            120 112 113 1
            121 113 114 1
            122 114 115 1
            123 113 116 1 #Down
            124 114 117 2
///
ENTRY       D08902                      Drug
NAME        Delmitide acetate (USAN)
FORMULA     C59H105N17O11. C2H4O2
EXACT_MASS  1287.8391
MOL_WEIGHT  1288.6243
EFFICACY    Antidiarrheal
COMMENT     Delmitide is an d-amino acid decapeptide with potent immunosuppressive activity.
            Treatment of chemotherapy-induced diarrhea
DBLINKS     CAS: 501019-16-5
            PubChem: 96025585
            LigandBox: D08902
ATOM        91
            1   C5a C     7.2078  -15.3964
            2   C1c C     8.4199  -14.6966
            3   N1b N     9.6321  -15.3964
            4   C5a C    10.8442  -14.6966
            5   C1b C    12.0564  -15.3964
            6   N1b N    13.2686  -14.6966
            7   C5a C    14.4807  -15.3964
            8   C1c C    15.6928  -14.6966
            9   N1b N    16.9050  -15.3964
            10  C5a C    18.1171  -14.6966
            11  C1c C    19.3294  -15.3964
            12  N1b N    20.5415  -14.6966
            13  C5a C    21.7536  -15.3964
            14  C1c C    22.9658  -14.6966
            15  N1b N    24.1779  -15.3964
            16  C5a C    25.3901  -14.6966
            17  C1c C    26.6023  -15.3964
            18  N1b N    27.8144  -14.6966
            19  C5a C    29.0265  -15.3964
            20  C1c C    30.2387  -14.6966
            21  N1b N    31.4509  -15.3964
            22  C5a C    32.6630  -14.6966
            23  C1c C    33.8752  -15.3964
            24  N1b N    35.0873  -14.6966
            25  C5a C    36.2995  -15.3964
            26  C1c C    37.5331  -14.6966
            27  N1b N    38.7454  -15.3964
            28  C5a C    39.9575  -14.6966
            29  C1c C    41.1696  -15.3964
            30  N1a N    42.3818  -14.6966
            31  N1a N     5.9957  -14.6966
            32  O5a O     7.2078  -16.7961
            33  O5a O    10.8442  -13.2969
            34  O5a O    14.4807  -16.7961
            35  O5a O    18.1171  -13.2969
            36  O5a O    21.7536  -16.7961
            37  O5a O    25.3901  -13.2970
            38  O5a O    29.0265  -16.7960
            39  O5a O    32.6630  -13.2970
            40  O5a O    36.2941  -16.7958
            41  O5a O    39.9575  -13.2969
            42  C1b C     8.4199  -13.2971
            43  C1b C    15.6928  -13.2970
            44  C1b C    22.9658  -13.2969
            45  C1b C    30.2387  -13.2969
            46  C1b C    37.5384  -13.2972
            47  C1b C    19.3294  -16.7960
            48  C1b C    26.6023  -16.7961
            49  C1b C    33.8752  -16.7961
            50  C1b C    41.1696  -16.7960
            51  C1b C    42.3687  -17.4843
            52  C1b C    42.3820  -18.8839
            53  N1b N    43.6008  -19.5721
            54  C2c C    43.6142  -20.9717
            55  C1b C    35.0908  -17.4836
            56  C1b C    35.1049  -18.8832
            57  C1a C    36.3241  -19.5707
            58  C1b C    27.8046  -17.4973
            59  C1b C    27.8029  -18.8970
            60  N1b N    29.0142  -19.5983
            61  C2c C    29.0125  -20.9980
            62  C1b C    20.5321  -17.4872
            63  C1b C    20.5422  -18.8868
            64  C1a C    21.7593  -19.5779
            65  N2a N    27.8236  -21.6829
            66  N1a N    30.2450  -21.7118
            67  N1a N    44.8315  -21.6592
            68  N2a N    42.3875  -21.6955
            69  C8y C     7.2078  -12.5273
            70  C8x C     7.2123  -11.0462
            71  C8x C     5.9736  -10.3945
            72  C8y C     4.7898  -11.1413
            73  C8x C     4.7747  -12.5401
            74  C8x C     6.0833  -13.1918
            75  C1b C    16.8936  -12.6070
            76  C1b C    16.9050  -11.2073
            77  C1a C    18.1227  -10.5173
            78  C1b C    24.1647  -12.5945
            79  C1b C    24.1617  -11.1948
            80  C1a C    25.3724  -10.4924
            81  C1b C    31.4455  -12.5986
            82  C1b C    31.4471  -11.1989
            83  C1a C    32.6601  -10.5004
            84  C1b C    38.7279  -12.6058
            85  C1b C    38.7380  -11.2062
            86  C1a C    39.9551  -10.5150
            87  O1a O     3.5401  -10.4431
            88  C6a C    47.3900  -16.8000
            89  O6a O    48.6024  -17.5000
            90  C1a C    46.1776  -17.5000
            91  O6a O    47.3900  -15.4000
BOND        90
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    1  31 1
            31    1  32 2
            32    4  33 2
            33    7  34 2
            34   10  35 2
            35   13  36 2
            36   16  37 2
            37   19  38 2
            38   22  39 2
            39   25  40 2
            40   28  41 2
            41    2  42 1 #Up
            42    8  43 1 #Up
            43   14  44 1 #Up
            44   20  45 1 #Up
            45   26  46 1 #Up
            46   11  47 1 #Down
            47   17  48 1 #Down
            48   23  49 1 #Down
            49   29  50 1 #Down
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   49  55 1
            55   55  56 1
            56   56  57 1
            57   48  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   47  62 1
            62   62  63 1
            63   63  64 1
            64   61  65 2
            65   61  66 1
            66   54  67 1
            67   54  68 2
            68   42  69 1
            69   69  70 2
            70   70  71 1
            71   71  72 2
            72   72  73 1
            73   73  74 2
            74   69  74 1
            75   43  75 1
            76   75  76 1
            77   76  77 1
            78   44  78 1
            79   78  79 1
            80   79  80 1
            81   45  81 1
            82   81  82 1
            83   82  83 1
            84   46  84 1
            85   84  85 1
            86   85  86 1
            87   72  87 1
            88   88  89 1
            89   88  90 1
            90   88  91 2
///
ENTRY       D08903                      Drug
NAME        Dexlansoprazole (INN/USAN);
            Dexilant (TN)
FORMULA     C16H14F3N3O2S
EXACT_MASS  369.0759
MOL_WEIGHT  369.3615
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
REMARK      ATC code: A02BC06
            Product: D08903<US>
EFFICACY    Anti-ulcerative, Proton pump inhibitor
  DISEASE   Gastroesophageal reflux disease [DS:H01602]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
DBLINKS     CAS: 138530-94-6
            PubChem: 96025586
            LigandBox: D08903
ATOM        25
            1   C8x C     8.1200  -19.9500
            2   C8x C     8.1200  -21.3500
            3   C8x C     9.3324  -22.0500
            4   C8y C    10.5449  -21.3500
            5   C8y C    10.5449  -19.9500
            6   C8x C     9.3324  -19.2500
            7   N5x N    11.8764  -21.7826
            8   C8y C    12.6993  -20.6500
            9   N4x N    11.8764  -19.5174
            10  S4a S    14.0700  -20.6500
            11  C1b C    14.7700  -21.8624
            12  O3c O    14.7700  -19.4376
            13  C8y C    16.1698  -21.8624
            14  C8y C    16.8603  -23.0580
            15  C8y C    18.2603  -23.0578
            16  C8x C    18.9601  -21.8453
            17  C8x C    18.2697  -20.6498
            18  N5x N    16.8697  -20.6499
            19  C1a C    16.1749  -24.2452
            20  O2a O    18.9510  -24.2532
            21  C1b C    20.3696  -24.2532
            22  C1d C    21.0556  -25.4406
            23  X   F    21.7556  -26.6531
            24  X   F    22.2680  -24.7406
            25  X   F    19.8432  -26.1406
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1 #Down
            13   10  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D08904                      Drug
NAME        Diethylene glycol monoethyl ether (NF)
FORMULA     C6H14O3
EXACT_MASS  134.0943
MOL_WEIGHT  134.1736
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     CAS: 111-90-0
            PubChem: 96025587
            ChEBI: 40572
            PDB-CCD: AE3
            LigandBox: D08904
            NIKKAJI: J5.117I
ATOM        9
            1   O1a O    13.7900  -16.3800
            2   C1b C    15.0024  -17.0800
            3   C1b C    16.2149  -16.3800
            4   O2a O    17.4273  -17.0800
            5   C1b C    18.6397  -16.3800
            6   C1b C    19.8522  -17.0800
            7   O2a O    21.0646  -16.3800
            8   C1b C    22.2770  -17.0800
            9   C1a C    23.4895  -16.3800
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       D08905                      Drug
NAME        Digalloyl trioleate (USAN)
FORMULA     C68H106O12
EXACT_MASS  1114.7684
MOL_WEIGHT  1115.562
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 17048-39-4
            PubChem: 96025588
            LigandBox: D08905
            NIKKAJI: J1.567.193I
ATOM        80
            1   C8x C    12.6626  -12.8731
            2   C8y C    12.6626  -14.2723
            3   C8x C    13.8743  -14.9720
            4   C8y C    15.0861  -14.2723
            5   C8y C    15.0861  -12.8731
            6   C8y C    13.8743  -12.1735
            7   O7a O    16.3230  -14.9720
            8   C7a C    17.5348  -14.2723
            9   C8y C    18.7465  -14.9720
            10  C8x C    18.7465  -16.3712
            11  C8y C    19.9583  -17.0708
            12  C8y C    21.1701  -16.3712
            13  C8y C    21.1701  -14.9720
            14  C8x C    19.9583  -14.2723
            15  O1a O    13.8743  -10.7745
            16  O1a O    16.2466  -12.0226
            17  C6a C    11.4508  -14.9720
            18  O6a O    10.2560  -14.2819
            19  O6a O    11.4507  -16.3710
            20  O6a O    17.5348  -12.8733
            21  O7a O    22.4025  -14.2601
            22  O7a O    22.4025  -17.0830
            23  C7a C    22.4025  -12.8609
            24  C1b C    23.5976  -12.1710
            25  O6a O    21.1847  -12.1577
            26  C1b C    24.7883  -12.8731
            27  C1b C    26.0002  -12.1735
            28  C1b C    27.2119  -12.8731
            29  C1b C    28.4236  -12.1735
            30  C1b C    29.6355  -12.8731
            31  C7a C    23.6081  -16.3872
            32  C1b C    24.7892  -17.0693
            33  O6a O    23.6086  -14.9724
            34  C1b C    25.9777  -16.3712
            35  C1b C    27.1895  -17.0708
            36  C1b C    28.4012  -16.3712
            37  C1b C    29.6130  -17.0708
            38  C1b C    30.8248  -16.3712
            39  O7a O    19.9583  -18.4700
            40  C7a C    21.1700  -19.1697
            41  C1b C    21.1700  -20.5689
            42  O6a O    22.4025  -18.4578
            43  C1b C    22.4096  -21.2685
            44  C1b C    23.6215  -20.5689
            45  C1b C    24.8332  -21.2685
            46  C1b C    26.0449  -20.5689
            47  C1b C    27.2568  -21.2685
            48  C1b C    30.8257  -12.1857
            49  C2b C    32.0164  -12.8731
            50  C2b C    33.4164  -12.8731
            51  C1b C    34.6024  -12.1800
            52  C1b C    35.8149  -12.8800
            53  C1b C    37.0273  -12.1800
            54  C1b C    38.2397  -12.8800
            55  C1b C    39.4522  -12.1800
            56  C1b C    40.6646  -12.8800
            57  C1b C    41.8770  -12.1800
            58  C1a C    43.0766  -12.8727
            59  C1b C    32.0222  -17.0628
            60  C2b C    33.2032  -16.3813
            61  C2b C    34.6032  -16.3813
            62  C1b C    35.7924  -17.0800
            63  C1b C    37.0049  -16.3800
            64  C1b C    38.2173  -17.0800
            65  C1b C    39.4297  -16.3800
            66  C1b C    40.6422  -17.0800
            67  C1b C    41.8546  -16.3800
            68  C1b C    43.0670  -17.0800
            69  C1a C    44.2795  -16.3800
            70  C1b C    28.4441  -20.5829
            71  C2b C    29.6372  -21.2717
            72  C2b C    31.0372  -21.2717
            73  C1b C    32.2224  -20.5800
            74  C1b C    33.4349  -21.2800
            75  C1b C    34.6473  -20.5800
            76  C1b C    35.8597  -21.2800
            77  C1b C    37.0722  -20.5800
            78  C1b C    38.2846  -21.2800
            79  C1b C    39.4970  -20.5800
            80  C1a C    40.7095  -21.2800
BOND        81
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    6  15 1
            17    5  16 1
            18    2  17 1
            19   17  18 1
            20   17  19 2
            21    8  20 2
            22   13  21 1
            23   12  22 1
            24   21  23 1
            25   23  24 1
            26   23  25 2
            27   24  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   22  31 1
            33   31  32 1
            34   31  33 2
            35   32  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   11  39 1
            41   39  40 1
            42   40  41 1
            43   40  42 2
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   30  48 1
            50   48  49 1
            51   49  50 2
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   38  59 1
            61   59  60 1
            62   60  61 2
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   47  70 1
            72   70  71 1
            73   71  72 2
            74   72  73 1
            75   73  74 1
            76   74  75 1
            77   75  76 1
            78   76  77 1
            79   77  78 1
            80   78  79 1
            81   79  80 1
///
ENTRY       D08906                      Drug
NAME        Diisopropanolamine (NF)
FORMULA     C6H15NO2
EXACT_MASS  133.1103
MOL_WEIGHT  133.1888
EFFICACY    Pharmaceutic aid (emulsifying, stabilizer)
DBLINKS     CAS: 110-97-4
            PubChem: 96025589
            LigandBox: D08906
            NIKKAJI: J5.102K
ATOM        9
            1   N1b N    26.6700  -15.6800
            2   C1c C    25.4800  -16.3800
            3   C1c C    27.8600  -16.3800
            4   C1b C    24.2200  -15.6800
            5   C1b C    29.1200  -15.6800
            6   O1a O    23.0300  -16.3800
            7   O1a O    30.3100  -16.3800
            8   C1a C    25.4972  -17.7799
            9   C1a C    27.8428  -17.7799
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     2   8 1
            8     3   9 1
///
ENTRY       D08907                      Drug
NAME        Dovitinib lactate (USAN);
            Dovitinib lactate hydrate (JAN)
FORMULA     C21H21FN6O. C3H6O3. H2O
EXACT_MASS  500.2183
MOL_WEIGHT  500.5227
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFRB [HSA:5159] [KO:K05089]
            KIT (CD117) [HSA:3815] [KO:K05091]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 915769-50-5
            PubChem: 96025590
            LigandBox: D08907
ATOM        36
            1   C8x C     9.5696  -19.3790
            2   C8x C     9.5696  -20.7836
            3   C8x C    10.7860  -21.4858
            4   C8y C    12.0024  -20.7836
            5   C8y C    12.0024  -19.3790
            6   C8y C    10.7860  -18.6767
            7   N4x N    13.2188  -21.4858
            8   C8y C    14.4351  -20.7836
            9   C8y C    14.4351  -19.3790
            10  C8y C    13.2188  -18.6767
            11  X   F    10.7860  -17.2723
            12  N1a N    13.2188  -17.2721
            13  C8y C    15.6367  -18.6852
            14  N5x N    16.8937  -19.2448
            15  C8y C    17.8145  -18.2221
            16  C8y C    17.1265  -17.0304
            17  N4x N    15.7804  -17.3166
            18  C8x C    19.2191  -18.2221
            19  C8x C    19.9214  -17.0058
            20  C8y C    19.2333  -15.8140
            21  C8x C    17.8287  -15.8140
            22  O5x O    15.6367  -21.4773
            23  N1y N    19.9494  -14.5729
            24  C1x C    21.3677  -14.5722
            25  C1x C    22.0694  -13.3556
            26  N1y N    21.3665  -12.1395
            27  C1x C    19.9483  -12.1401
            28  C1x C    19.2465  -13.3569
            29  C1a C    22.0661  -10.9266
            30  C6a C    23.2642  -19.0278
            31  O6a O    24.4805  -19.7301
            32  C1c C    22.0478  -19.7301
            33  O1a O    20.8484  -19.0375
            34  C1a C    22.0477  -21.1345
            35  O6a O    23.2642  -17.6233
            36  O0  O    27.6184  -18.1149
BOND        38
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   10  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20   15  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25    8  22 2
            26   20  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 1
            34   30  31 1
            35   30  32 1
            36   32  33 1
            37   32  34 1
            38   30  35 2
///
ENTRY       D08908                      Drug
NAME        Eglumegad (INN)
FORMULA     C8H11NO4
EXACT_MASS  185.0688
MOL_WEIGHT  185.1772
REMARK      Chemical structure group: DG01987
EFFICACY    Antianxiety, Smoking cessation adjunct, Metabotropic glutamate receptor agonist
COMMENT     Treatment of general anxiety disorders and smoking cessation
TARGET      GRM2 [HSA:2912] [KO:K04605]
DBLINKS     CAS: 176199-48-7
            PubChem: 96025591
            PDB-CCD: 40F
            LigandBox: D08908
            NIKKAJI: J812.964I
ATOM        13
            1   C1y C    24.8282  -18.8616
            2   C1y C    24.8282  -20.2647
            3   C1z C    26.1627  -20.6983
            4   C1x C    26.9874  -19.5632
            5   C1x C    26.1627  -18.4280
            6   C1y C    23.6131  -19.5632
            7   C6a C    22.2324  -19.5632
            8   O6a O    21.5308  -18.3481
            9   O6a O    21.5308  -20.7783
            10  C6a C    27.3778  -21.3999
            11  N1a N    26.1627  -22.1014
            12  O6a O    28.5801  -20.7054
            13  O6a O    27.3777  -22.7902
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     2   6 1
            8     6   7 1 #Up
            9     7   8 1
            10    7   9 2
            11    3  10 1 #Up
            12    3  11 1 #Down
            13   10  12 1
            14   10  13 2
///
ENTRY       D08909                      Drug
NAME        Elesclomol (USAN)
FORMULA     C19H20N4O2S2
EXACT_MASS  400.1028
MOL_WEIGHT  400.5177
EFFICACY    Antineoplastic
COMMENT     Administered in combination with taxanes for the treatment of solid-tumor cancer, non-small cell lung cancer, melanoma, sarcoma
DBLINKS     CAS: 488832-69-5
            PubChem: 96025592
            ChEBI: 79369
            LigandBox: D08909
ATOM        27
            1   C8y C    13.7900  -15.6800
            2   C2c C    15.0024  -16.3800
            3   N1c N    16.2149  -15.6800
            4   N1b N    17.4273  -16.3800
            5   C5a C    18.6397  -15.6800
            6   C1b C    19.8522  -16.3800
            7   C5a C    21.0646  -15.6800
            8   N1b N    22.2770  -16.3800
            9   N1c N    23.4895  -15.6800
            10  C2c C    24.7019  -16.3800
            11  C8y C    25.9144  -15.6800
            12  S0  S    15.0024  -17.7798
            13  O5a O    18.6397  -14.2801
            14  O5a O    21.0646  -14.2800
            15  S0  S    24.7019  -17.7800
            16  C8x C    13.7900  -14.2800
            17  C8x C    12.5776  -13.5800
            18  C8x C    11.3651  -14.2800
            19  C8x C    11.3651  -15.6800
            20  C8x C    12.5776  -16.3800
            21  C8x C    27.1160  -16.3738
            22  C8x C    28.3284  -15.6739
            23  C8x C    28.3285  -14.2739
            24  C8x C    27.1269  -13.5801
            25  C8x C    25.9144  -14.2800
            26  C1a C    16.2149  -14.2802
            27  C1a C    23.4895  -14.2803
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    2  12 2
            12    5  13 2
            13    7  14 2
            14   10  15 2
            15    1  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20    1  20 1
            21   11  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   11  25 1
            27    3  26 1
            28    9  27 1
///
ENTRY       D08910                      Drug
NAME        Enclomiphene (USAN);
            trans-Clomiphene
FORMULA     C26H28ClNO
EXACT_MASS  405.1859
MOL_WEIGHT  405.9596
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
REMARK      Chemical structure group: DG01992
EFFICACY    Gonadotropin stimulant, Estrogen receptor agonist/antagonist
COMMENT     trans isomer of Clomiphene [DR:D07726]
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 15690-57-0
            PubChem: 96025593
            PDB-CCD: 53Q
            LigandBox: D08910
            NIKKAJI: J9.012C
ATOM        29
            1   C8x C    11.3368  -17.5596
            2   C8x C    11.3368  -18.9588
            3   C8x C    12.5484  -19.6584
            4   C8x C    13.7601  -18.9588
            5   C8y C    13.7601  -17.5596
            6   C8x C    12.5484  -16.8601
            7   C2c C    14.9906  -16.8491
            8   C8y C    16.1950  -17.5443
            9   C2c C    14.9903  -15.4610
            10  C8y C    16.1900  -14.7679
            11  C8x C    16.1954  -18.9584
            12  C8x C    17.4073  -19.6577
            13  C8y C    18.6188  -18.9577
            14  C8x C    18.6183  -17.5435
            15  C8x C    17.4065  -16.8444
            16  O2a O    19.8241  -19.6584
            17  C1b C    21.0357  -18.9588
            18  C1b C    22.2473  -19.6584
            19  N1c N    23.4590  -18.9588
            20  C1b C    24.6708  -19.6584
            21  C1a C    25.8825  -18.9588
            22  C1b C    23.4590  -17.5597
            23  C1a C    24.6705  -16.8603
            24  X   Cl   13.7539  -14.7474
            25  C8x C    17.3884  -15.4596
            26  C8x C    18.6007  -14.7594
            27  C8x C    18.6005  -13.3594
            28  C8x C    17.4022  -12.6678
            29  C8x C    16.1898  -13.3679
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    9  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25    9  24 1
            26   10  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   10  29 1
///
ENTRY       D08911                      Drug
NAME        Epetirimod (INN/USAN)
FORMULA     C13H15N5
EXACT_MASS  241.1327
MOL_WEIGHT  241.2917
EFFICACY    Antineoplastic, Antiviral
COMMENT     Epetirimod is a small-molecule immune-response modifier.
DBLINKS     CAS: 227318-71-0
            PubChem: 96025594
            LigandBox: D08911
ATOM        18
            1   C8x C    12.3200  -17.0800
            2   C8x C    12.3200  -18.4800
            3   C8x C    13.5324  -19.1800
            4   C8y C    14.7449  -18.4800
            5   C8y C    14.7449  -17.0800
            6   N5x N    13.5324  -16.3800
            7   N5x N    15.9573  -19.1800
            8   C8y C    17.1697  -18.4800
            9   C8y C    17.1697  -17.0800
            10  C8y C    15.9573  -16.3800
            11  N5x N    18.2102  -16.1432
            12  C8x C    17.6407  -14.8642
            13  N4y N    16.2484  -15.0106
            14  C1b C    15.2925  -13.9494
            15  C1c C    13.8925  -13.9494
            16  C1a C    13.1764  -12.7082
            17  C1a C    13.1928  -15.1608
            18  N1a N    18.3673  -19.1715
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   10  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 1
            20    8  18 1
///
ENTRY       D08912                      Drug
NAME        Epetirimod esylate (USAN)
FORMULA     C13H15N5. C2H6O3S
EXACT_MASS  351.1365
MOL_WEIGHT  351.4239
EFFICACY    Antineoplastic, Antiviral
DBLINKS     CAS: 885483-02-3
            PubChem: 96025595
            ChEBI: 141544
            LigandBox: D08912
ATOM        24
            1   C8x C    23.6600  -17.2200
            2   C8x C    23.6600  -18.6200
            3   C8x C    24.8500  -19.3200
            4   C8y C    26.0400  -18.6200
            5   C8y C    26.0400  -17.2200
            6   N5x N    24.8500  -16.5200
            7   N5x N    27.3000  -19.3200
            8   C8y C    28.4900  -18.6200
            9   C8y C    28.4900  -17.2200
            10  C8y C    27.3000  -16.5200
            11  N5x N    29.5400  -16.2400
            12  C8x C    28.9800  -14.9800
            13  N4y N    27.5800  -15.1200
            14  C1b C    26.6000  -14.0700
            15  C1c C    25.2000  -14.0700
            16  C1a C    24.5000  -12.8100
            17  C1a C    24.5000  -15.2600
            18  N1a N    29.6800  -19.2500
            19  S4a S    35.8400  -17.5700
            20  O1d O    35.8400  -16.1700
            21  O1d O    35.8400  -18.9700
            22  O1d O    37.2400  -17.5700
            23  C1b C    34.4400  -17.5700
            24  C1a C    33.7400  -16.3576
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   10  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 1
            20    8  18 1
            21   19  20 2
            22   19  21 2
            23   19  22 1
            24   19  23 1
            25   23  24 1
///
ENTRY       D08913                      Drug
NAME        Eribaxaban (USAN)
FORMULA     C24H22ClFN4O4
EXACT_MASS  484.1314
MOL_WEIGHT  484.9073
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Antithrombotic, Factor Xa inhibitor
COMMENT     Treatment of thromboembolic disorders
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 536748-46-6
            PubChem: 96025596
            ChEBI: 140420
            PDB-CCD: 230
            LigandBox: D08913
ATOM        34
            1   C8x C    17.3718  -14.7105
            2   C8y C    17.3718  -16.1114
            3   C8x C    18.5850  -16.8119
            4   C8y C    19.7984  -16.1114
            5   C8y C    19.7984  -14.7105
            6   C8x C    18.5850  -14.0100
            7   N1b N    21.0303  -13.9990
            8   C5a C    22.2363  -14.6952
            9   C1y C    23.4194  -14.0119
            10  N1y N    24.6788  -14.5726
            11  C1x C    25.6013  -13.5480
            12  C1y C    24.9120  -12.3541
            13  C1x C    23.5635  -12.6408
            14  C5a C    24.6788  -15.9735
            15  N1b N    25.8920  -16.6740
            16  C8y C    27.1253  -15.9618
            17  C8x C    28.3299  -16.6572
            18  C8x C    29.5431  -15.9567
            19  C8y C    29.5431  -14.5558
            20  C8x C    28.3384  -13.8603
            21  C8x C    27.1252  -14.5609
            22  X   Cl   30.7625  -13.8515
            23  O5a O    23.4501  -16.6831
            24  O5a O    22.2368  -16.1110
            25  X   F    21.0303  -16.8229
            26  N4y N    16.1586  -16.8119
            27  C8x C    14.9623  -16.1210
            28  C8x C    13.7490  -16.8213
            29  C8x C    13.7488  -18.2222
            30  C8x C    14.9451  -18.9131
            31  C8y C    16.1584  -18.2128
            32  O5x O    17.3884  -18.9233
            33  O2a O    25.4955  -11.0438
            34  C1a C    26.8708  -10.8995
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     9   8 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   14  23 2
            26    8  24 2
            27    4  25 1
            28    2  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 1
            35   31  32 2
            36   12  33 1 #Up
            37   33  34 1
///
ENTRY       D08914                      Drug
NAME        Eribulin mesylate (USAN);
            Eribulin mesilate (JAN);
            Halaven (TN)
FORMULA     C40H59NO11. CH4SO3
EXACT_MASS  825.3969
MOL_WEIGHT  826.0022
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01XX41
            Product: D08914<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
  DISEASE   Breast cancer [DS:H00031]
            Liposarcoma [DS:H02427]
COMMENT     Halichondrin B [CPD:C16791] analog
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 441045-17-6
            PubChem: 96025597
            ChEBI: 70710
            LigandBox: D08914
ATOM        57
            1   C1y C    16.4500  -12.6000
            2   C1y C    16.4500  -11.2700
            3   C1b C    17.6400  -10.5700
            4   C5a C    18.7600  -11.2700
            5   C1b C    19.9500  -10.5700
            6   C1y C    21.0700  -11.2700
            7   C1x C    22.2600  -10.5700
            8   C1x C    23.3800  -11.2700
            9   C1y C    23.3800  -12.6000
            10  C1y C    22.1900  -13.3000
            11  C1y C    22.1900  -14.6300
            12  C1y C    23.3800  -15.3300
            13  C1y C    24.5700  -14.6300
            14  O2x O    24.5700  -13.3000
            15  O2x O    21.0000  -15.3300
            16  C1z C    21.0000  -16.7300
            17  C1x C    22.1900  -17.3600
            18  O2x O    23.3800  -16.7300
            19  C1y C    24.2200  -17.3600
            20  C1y C    25.7600  -15.3300
            21  C1b C    19.8100  -17.3600
            22  C1b C    19.8100  -18.7600
            23  C1y C    18.6900  -19.3900
            24  C1x C    18.6900  -20.7900
            25  O2x O    17.5000  -18.7600
            26  C1y C    16.3100  -19.4600
            27  C1b C    15.1200  -18.7600
            28  C2y C    16.3100  -20.7900
            29  C1b C    15.1200  -17.3600
            30  C1y C    16.3100  -16.7300
            31  O2x O    16.3100  -15.3300
            32  C1x C    17.4300  -17.3600
            33  C1y C    18.6200  -16.7300
            34  C2y C    18.6200  -15.3300
            35  C1y C    17.5000  -14.6300
            36  C1b C    17.5000  -13.3000
            37  C2a C    19.6700  -14.6300
            38  O5a O    18.7600  -12.6000
            39  O2x O    21.0700  -12.6000
            40  O2x O    22.1900  -16.0300
            41  C2a C    15.3300  -21.7000
            42  C1y C    15.1851  -10.8590
            43  C1y C    14.4033  -11.9350
            44  O2x O    15.1851  -13.0110
            45  O2a O    14.7503   -9.5209
            46  C1b C    13.0204  -11.9354
            47  C1c C    12.3347  -10.7492
            48  C1b C    10.9203  -10.7497
            49  N1a N    10.2327   -9.5603
            50  C1a C    15.4503   -8.3085
            51  O1a O    13.0172   -9.5660
            52  C1a C    19.3900  -16.1700
            53  S4a S    32.7600  -14.6300
            54  O1d O    32.7600  -13.2300
            55  O1d O    32.7600  -16.0300
            56  O1d O    34.1600  -14.6300
            57  C1a C    31.3600  -14.6300
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   12  18 1
            19   17  19 1
            20   13  20 1
            21   20  19 1
            22   16  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   28  24 1
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   31  35 1
            39    1  36 1
            40   36  35 1
            41   34  37 2
            42    4  38 2
            43    6  39 1
            44   39  10 1
            45   16  40 1 #Up
            46   20  40 1 #Up
            47   19  18 1
            48   28  41 2
            49    2  42 1
            50   42  43 1
            51   43  44 1
            52    1  44 1
            53   42  45 1 #Down
            54   43  46 1 #Down
            55   46  47 1
            56   47  48 1
            57   48  49 1
            58   45  50 1
            59   47  51 1 #Up
            60   33  52 1 #Down
            61   53  54 2
            62   53  55 2
            63   53  56 1
            64   53  57 1
///
ENTRY       D08915                      Drug
NAME        Erythritol (NF)
FORMULA     C4H10O4
EXACT_MASS  122.0579
MOL_WEIGHT  122.1198
REMARK      Same as: C00503
EFFICACY    Pharmaceutic aid (sweetener)
DBLINKS     CAS: 149-32-6
            PubChem: 96025598
            ChEBI: 48299
            PDB-CCD: MRY
            LigandBox: D08915
            NIKKAJI: J43.360H
ATOM        8
            1   O1a O    14.4200  -14.0700
            2   C1b C    15.6324  -13.3700
            3   C1c C    16.8449  -14.0700
            4   C1c C    18.0573  -13.3700
            5   C1b C    19.2697  -14.0700
            6   O1a O    20.4822  -13.3700
            7   O1a O    16.8449  -15.4698
            8   O1a O    18.0573  -11.9700
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1 #Down
            7     4   8 1 #Up
///
ENTRY       D08916                      Drug
NAME        Ethopabate (USP)
FORMULA     C12H15NO4
EXACT_MASS  237.1001
MOL_WEIGHT  237.2518
EFFICACY    Coccidiostat
COMMENT     veterinary medicine
DBLINKS     CAS: 59-06-3
            PubChem: 96025599
            ChEBI: 183844
            LigandBox: D08916
            NIKKAJI: J4.596I
ATOM        17
            1   C8x C    23.3100  -15.3300
            2   C8y C    23.3100  -16.7300
            3   C8x C    24.5224  -17.4300
            4   C8y C    25.7349  -16.7300
            5   C8y C    25.7349  -15.3300
            6   C8x C    24.5224  -14.6300
            7   N1b N    22.0976  -17.4300
            8   C5a C    20.9021  -16.7396
            9   C1a C    19.7147  -17.4251
            10  C7a C    26.9660  -14.6190
            11  O5a O    20.9020  -15.3303
            12  O7a O    28.1712  -15.3147
            13  C1a C    29.3535  -14.6319
            14  O6a O    26.9657  -13.2301
            15  O2a O    26.9660  -17.4410
            16  C1b C    28.1712  -16.7453
            17  C1a C    29.3535  -17.4281
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 2
            12   10  12 1
            13   12  13 1
            14   10  14 2
            15    4  15 1
            16   15  16 1
            17   16  17 1
///
ENTRY       D08917                      Drug
NAME        Ezatiostat hydrochloride (USAN)
FORMULA     C27H35N3O6S. HCl
EXACT_MASS  565.2013
MOL_WEIGHT  566.1092
EFFICACY    Antineoplastic, Glutathione S-transferase inhibitor
COMMENT     Treatment of disorders of bone marrow cellular growth and differentiation
TARGET      GSTP1 [HSA:2950] [KO:K23790]
DBLINKS     CAS: 286942-97-0
            PubChem: 96025600
            LigandBox: D08917
ATOM        38
            1   C1a C    17.0057  -14.6250
            2   C1b C    18.2177  -15.3247
            3   O7a O    19.4298  -14.6250
            4   C7a C    20.6418  -15.3247
            5   C1c C    21.8538  -14.6250
            6   C1b C    23.0659  -15.3247
            7   C1b C    24.2779  -14.6250
            8   C5a C    25.4899  -15.3247
            9   N1b N    26.7020  -14.6250
            10  C1c C    27.9140  -15.3247
            11  C5a C    29.1261  -14.6250
            12  N1b N    30.3381  -15.3247
            13  C1c C    31.5501  -14.6250
            14  C7a C    32.7621  -15.3247
            15  O7a O    33.9741  -14.6250
            16  C1b C    35.1861  -15.3247
            17  C1a C    36.3982  -14.6250
            18  O6a O    20.6418  -16.7243
            19  N1a N    21.8538  -13.2255
            20  O5a O    25.4899  -16.7242
            21  O5a O    29.1261  -13.2255
            22  O6a O    32.7621  -16.7243
            23  C1b C    27.9140  -16.7243
            24  C8y C    31.5501  -13.2254
            25  C8x C    32.7701  -12.5210
            26  C8x C    32.7701  -11.1214
            27  C8x C    31.5580  -10.4218
            28  C8x C    30.3380  -11.1262
            29  C8x C    30.3381  -12.5258
            30  S2a S    29.1321  -17.4275
            31  C1b C    29.1321  -18.8270
            32  C8y C    30.3441  -19.5268
            33  C8x C    30.3442  -20.9225
            34  C8x C    31.5562  -21.6223
            35  C8x C    32.7682  -20.9224
            36  C8x C    32.7681  -19.5267
            37  C8x C    31.5560  -18.8269
            38  X   Cl   41.2300  -16.1700
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    4  18 2
            18    5  19 1 #Up
            19    8  20 2
            20   11  21 2
            21   14  22 2
            22   10  23 1 #Down
            23   13  24 1 #Down
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   23  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   32  37 1
///
ENTRY       D08918                      Drug
NAME        Falimarev (USAN);
            CEA, MUC-1, fowlpox virus
EFFICACY    Antineoplastic
COMMENT     Virotherapy product
            a cancer vaccine (recombinant fowlpox-CEA-MUC-1-TRICOM vaccine)
            Treatment of pancreatic cancer, CEA-bearing tumors
DBLINKS     CAS: 685563-14-8
            PubChem: 96025601
///
ENTRY       D08919                      Drug
NAME        Faropenem medoxomil (USAN)
FORMULA     C17H19NO8S
EXACT_MASS  397.0831
MOL_WEIGHT  397.3997
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01486  Penem
REMARK      ATC code: J01DI03
            Chemical structure group: DG00594
            Product (DG00594): D01839<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 141702-36-5
            PubChem: 96025602
            LigandBox: D08919
ATOM        27
            1   C1y C    27.4400  -15.6100
            2   O2x O    28.2800  -16.8000
            3   C1x C    29.6100  -16.3100
            4   C1x C    29.6100  -14.9100
            5   C1x C    28.2800  -14.4200
            6   C1y C    22.5400  -14.9100
            7   C5x C    22.5400  -16.3100
            8   N1y N    23.8700  -16.3100
            9   C1y C    23.8700  -14.9100
            10  C2y C    25.2000  -16.7300
            11  C2y C    26.0400  -15.6100
            12  S2x S    25.2000  -14.4900
            13  C1c C    21.2800  -14.2100
            14  C1a C    20.0900  -14.9100
            15  O5x O    21.2800  -17.0100
            16  O1a O    21.2800  -12.7400
            17  C7a C    25.2000  -18.1300
            18  O7a O    26.4124  -18.8300
            19  C1b C    27.6249  -18.1300
            20  C8y C    28.8560  -18.8410
            21  O6a O    23.9876  -18.8300
            22  O7x O    29.0007  -20.2207
            23  C8y C    30.3576  -20.5095
            24  O7x O    31.0515  -19.3082
            25  C8y C    30.1235  -18.2771
            26  C1a C    30.4153  -16.9060
            27  O6a O    30.9304  -21.7973
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     6   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13    9  12 1
            14    6  13 1
            15   13  14 1
            16    7  15 2
            17   13  16 1 #Up
            18    1  11 1 #Up
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   17  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 2
            29   25  26 1
            30   23  27 2
///
ENTRY       D08920                      Drug
NAME        Ferric carboxymaltose (JAN/USAN/INN);
            Injectafer (TN);
            Ferinject (TN)
REMARK      Therapeutic category: 3222
            Product: D08920<JP/US>
EFFICACY    Hematinic, Supplement (iron)
COMMENT     Treatment of patients with iron deficiency anemia
DBLINKS     CAS: 9007-72-1
            PubChem: 96025603
///
ENTRY       D08921                      Drug
NAME        Ferric subsulfate (USP)
FORMULA     5SO4. 4Fe. 2OH
EXACT_MASS  737.5039
MOL_WEIGHT  737.7077
EFFICACY    Hemostatic
DBLINKS     CAS: 1310-45-8
            PubChem: 96025604
            LigandBox: D08921
ATOM        31
            1   S4a S    23.5200  -16.3800
            2   O1d O    23.5200  -14.9800
            3   O1d O    23.5200  -17.7800
            4   O1d O    24.9200  -16.3800 #-
            5   O1d O    22.1200  -16.3800 #-
            6   Z   Fe    8.3300  -16.5900 #3+
            7   O0  O    16.1700  -16.3800 #-
            8   S4a S    23.5200  -16.3800
            9   O1d O    23.5200  -14.9800
            10  O1d O    23.5200  -17.7800
            11  O1d O    24.9200  -16.3800 #-
            12  O1d O    22.1200  -16.3800 #-
            13  S4a S    23.5200  -16.3800
            14  O1d O    23.5200  -14.9800
            15  O1d O    23.5200  -17.7800
            16  O1d O    24.9200  -16.3800 #-
            17  O1d O    22.1200  -16.3800 #-
            18  S4a S    23.5200  -16.3800
            19  O1d O    23.5200  -14.9800
            20  O1d O    23.5200  -17.7800
            21  O1d O    24.9200  -16.3800 #-
            22  O1d O    22.1200  -16.3800 #-
            23  S4a S    23.5200  -16.3800
            24  O1d O    23.5200  -14.9800
            25  O1d O    23.5200  -17.7800
            26  O1d O    24.9200  -16.3800 #-
            27  O1d O    22.1200  -16.3800 #-
            28  Z   Fe    8.3300  -16.5900 #3+
            29  Z   Fe    8.3300  -16.5900 #3+
            30  Z   Fe    8.3300  -16.5900 #3+
            31  O0  O    16.1700  -16.3800 #-
BOND        20
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     8   9 2
            6     8  10 2
            7     8  11 1
            8     8  12 1
            9    13  14 2
            10   13  15 2
            11   13  16 1
            12   13  17 1
            13   18  19 2
            14   18  20 2
            15   18  21 1
            16   18  22 1
            17   23  24 2
            18   23  25 2
            19   23  26 1
            20   23  27 1
BRACKET     1    21.3500  -18.3400   21.3500  -14.1400
            1    25.9000  -14.1400   25.9000  -18.3400
            1  5
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1    8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23
            1   24  25  26  27
            2     7.7000  -17.2900    7.7000  -15.5400
            2    10.3600  -15.5400   10.3600  -17.2900
            2  4
  ORIGINAL  2    6
  REPEAT    2   28  29  30
            3    14.8400  -17.1500   14.8400  -15.4700
            3    17.2900  -15.4700   17.2900  -17.1500
            3  2
  ORIGINAL  3    7
  REPEAT    3   31
///
ENTRY       D08922                      Drug
NAME        Ferric sulfate (USP)
FORMULA     3SO4. 2Fe
EXACT_MASS  399.7251
MOL_WEIGHT  399.8778
EFFICACY    Hemostatic (topical)
DBLINKS     CAS: 10028-22-5
            PubChem: 96025605
            LigandBox: D08922
            NIKKAJI: J230.942D
ATOM        17
            1   S4a S    29.6100  -16.1700
            2   O1d O    29.6100  -14.7700
            3   O1d O    29.6100  -17.5700
            4   O1d O    31.0100  -16.1700 #-
            5   O1d O    28.2100  -16.1700 #-
            6   Z   Fe   22.1200  -16.3800 #3+
            7   S4a S    29.6100  -16.1700
            8   O1d O    29.6100  -14.7700
            9   O1d O    29.6100  -17.5700
            10  O1d O    31.0100  -16.1700 #-
            11  O1d O    28.2100  -16.1700 #-
            12  S4a S    29.6100  -16.1700
            13  O1d O    29.6100  -14.7700
            14  O1d O    29.6100  -17.5700
            15  O1d O    31.0100  -16.1700 #-
            16  O1d O    28.2100  -16.1700 #-
            17  Z   Fe   22.1200  -16.3800 #3+
BOND        12
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 2
            6     7   9 2
            7     7  10 1
            8     7  11 1
            9    12  13 2
            10   12  14 2
            11   12  15 1
            12   12  16 1
BRACKET     1    27.4400  -18.1300   27.4400  -13.9300
            1    31.9200  -13.9300   31.9200  -18.1300
            1  3
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1    7   8   9  10  11  12  13  14  15  16
            2    21.4900  -17.0800   21.4900  -15.3300
            2    24.0800  -15.3300   24.0800  -17.0800
            2  2
  ORIGINAL  2    6
  REPEAT    2   17
///
ENTRY       D08923                      Drug
NAME        Fesoterodine fumarate (JAN/USAN);
            Toviaz (TN)
FORMULA     C26H37NO3. C4H4O4
EXACT_MASS  527.2883
MOL_WEIGHT  527.649
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2590
            ATC code: G04BD11
            Chemical structure group: DG00483
            Product (DG00483): D08923<JP/US>
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of overactive bladder
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            CHRM2 [HSA:1129] [KO:K04130]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 286930-03-8
            PubChem: 96025606
            LigandBox: D08923
ATOM        38
            1   C1c C    15.5400  -14.9800
            2   N1c N    16.7300  -15.6800
            3   C1b C    17.9200  -15.0500
            4   C1b C    19.1100  -15.7500
            5   C1c C    20.4400  -15.0500
            6   C8y C    21.6300  -15.7500
            7   C8x C    22.8200  -15.0500
            8   C8y C    24.0800  -15.7500
            9   C1b C    25.2700  -15.1200
            10  C1a C    15.5400  -13.5800
            11  C1c C    16.7300  -17.1500
            12  C1a C    15.4700  -17.7800
            13  C1a C    17.9900  -17.7800
            14  C8y C    21.6300  -17.1500
            15  C8x C    24.0800  -17.1500
            16  C8x C    22.8200  -17.8500
            17  O7a O    20.4400  -17.7800
            18  O1a O    26.4600  -15.8200
            19  C1a C    14.3500  -15.6800
            20  C8y C    20.4400  -13.5800
            21  C8x C    21.7000  -12.8800
            22  C8x C    21.7000  -11.4800
            23  C8x C    20.5100  -10.7800
            24  C8x C    19.2500  -11.4100
            25  C8x C    19.2500  -12.8100
            26  C7a C    20.4400  -19.1800
            27  O6a O    21.7000  -19.8100
            28  C1c C    19.2500  -19.8800
            29  C1a C    18.0600  -19.1800
            30  C1a C    19.2500  -21.2800
            31  O6a O    31.5700  -16.7300
            32  C6a C    32.7824  -16.0300
            33  C2b C    33.9949  -16.7300
            34  C2b C    35.2073  -16.0300
            35  C6a C    36.4197  -16.7300
            36  O6a O    37.6322  -16.0300
            37  O6a O    32.7824  -14.6302
            38  O6a O    36.4197  -18.1299
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     1  10 1
            10    2  11 1
            11   11  12 1
            12   11  13 1
            13    6  14 2
            14    8  15 1
            15   14  16 1
            16   16  15 2
            17   14  17 1
            18    9  18 1
            19    1  19 1
            20    5  20 1 #Down
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   17  26 1
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   28  30 1
            32   31  32 1
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 1
            37   32  37 2
            38   35  38 2
///
ENTRY       D08924                      Drug
NAME        Zidapamide (USAN)
FORMULA     C16H16ClN3O3S
EXACT_MASS  365.0601
MOL_WEIGHT  365.8345
EFFICACY    Diuretic
DBLINKS     CAS: 75820-08-5
            PubChem: 96025607
            LigandBox: D08924
            NIKKAJI: J32.514G
ATOM        24
            1   C5a C    15.2600  -20.5100
            2   C8y C    16.4724  -21.2100
            3   N1b N    14.0476  -21.2100
            4   O5a O    15.2600  -19.1100
            5   N1y N    12.8569  -20.5284
            6   C1x C    12.4316  -19.1838
            7   C8y C    11.0253  -19.1715
            8   C8y C    10.5791  -20.5052
            9   C1y C    11.7096  -21.3417
            10  C1a C    11.6953  -22.7745
            11  C8x C    10.0976  -18.1230
            12  C8x C     8.7257  -18.4022
            13  C8x C     8.2795  -19.7359
            14  C8x C     9.2072  -20.7844
            15  C8x C    16.4724  -22.6098
            16  C8x C    17.6849  -23.3098
            17  C8y C    18.8973  -22.6098
            18  C8y C    18.8973  -21.2100
            19  C8x C    17.6849  -20.5100
            20  X   Cl   20.1118  -23.3110
            21  S4a S    20.1118  -20.5088
            22  N1a N    21.3242  -19.8088
            23  O3c O    19.1218  -19.5189
            24  O3c O    21.1017  -21.4988
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    2  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    2  19 1
            22   17  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 2
///
ENTRY       D08925                      Drug
NAME        Folitixorin calcium (USAN)
FORMULA     C20H21N7O6. Ca
EXACT_MASS  495.1179
MOL_WEIGHT  495.502
EFFICACY    Antineoplastic (enhancer)
DBLINKS     CAS: 133978-75-3
            PubChem: 96025608
            LigandBox: D08925
ATOM        34
            1   N5x N    10.7210  -16.6950
            2   C8y C    10.0597  -17.9275
            3   N4x N    10.7349  -19.0100
            4   C8y C    12.1944  -19.0732
            5   C8y C    12.7957  -17.8760
            6   C8y C    12.1192  -16.6513
            7   N1x N    12.8699  -20.2957
            8   C1x C    14.3291  -20.2889
            9   C1y C    14.9303  -19.0216
            10  N1y N    14.2539  -17.8673
            11  C1x C    16.2793  -18.7932
            12  N1y N    16.4523  -17.2582
            13  C1x C    15.1574  -16.7291
            14  O5x O    12.7806  -15.4191
            15  N1a N     8.6616  -17.9008
            16  C8y C    17.7035  -16.5658
            17  C8x C    18.8900  -17.2799
            18  C8x C    20.1838  -16.6027
            19  C8y C    20.1392  -15.2040
            20  C8x C    18.9527  -14.4900
            21  C8x C    17.7290  -15.1673
            22  C5a C    21.3703  -14.5229
            23  N1b N    22.5801  -15.2509
            24  O5a O    21.3253  -13.1375
            25  C1c C    23.7811  -14.5863
            26  C1b C    24.9529  -15.2917
            27  C1b C    26.1781  -14.6138
            28  C6a C    23.8073  -13.1721
            29  O6a O    25.0442  -12.4881 #-
            30  O6a O    22.6164  -12.4550
            31  C6a C    27.3417  -15.3138
            32  O6a O    28.5793  -14.6289 #-
            33  O6a O    27.3869  -16.6832
            34  Z   Ca   27.0809  -12.1072 #2+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   10  13 1
            16    6  14 2
            17    2  15 1
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 1 #Down
            32   28  29 1
            33   28  30 2
            34   27  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D08926                      Drug
NAME        Galageenan (NF)
EFFICACY    Pharmaceutic aid (suspending, viscosity-increasing)
DBLINKS     PubChem: 96025609
///
ENTRY       D08927                      Drug
NAME        Gellan gum (NF)
EFFICACY    Pharmaceutic aid (gelation)
DBLINKS     CAS: 71010-52-1
            PubChem: 96025610
            ChEBI: 85248
///
ENTRY       D08928                      Drug
NAME        Golotimod (USAN/INN)
FORMULA     C16H19N3O5
EXACT_MASS  333.1325
MOL_WEIGHT  333.3392
EFFICACY    Antibacterial
COMMENT     Golotimod is an immunomodulating dipeptide (gamma-D-glutamyl-L-tryptophan).
            Treatment of infectious disease
DBLINKS     CAS: 229305-39-9
            PubChem: 96025611
            ChEBI: 177459
            LigandBox: D08928
ATOM        24
            1   C8y C    20.7820  -16.3609
            2   N4x N    21.1913  -17.6999
            3   C8x C    22.5912  -17.7246
            4   C8y C    23.0472  -16.4007
            5   C8y C    21.9291  -15.5579
            6   C8x C    21.8071  -14.1631
            7   C8x C    20.5383  -13.5712
            8   C8x C    19.3912  -14.3742
            9   C8x C    19.5131  -15.7691
            10  C1b C    24.2445  -15.6820
            11  C1c C    25.4571  -16.3821
            12  N1b N    26.6697  -15.6820
            13  C5a C    27.8822  -16.3821
            14  C1b C    29.0949  -15.6820
            15  C1b C    30.3075  -16.3821
            16  C1c C    31.5200  -15.6820
            17  C6a C    32.7327  -16.3821
            18  O6a O    33.9452  -15.6820
            19  C6a C    25.4571  -17.7821
            20  N1a N    31.5200  -14.2819
            21  O5a O    27.8822  -17.7822
            22  O6a O    32.7327  -17.7820
            23  O6a O    26.6885  -18.4932
            24  O6a O    24.2634  -18.4713
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1 #Down
            21   16  20 1 #Up
            22   13  21 2
            23   17  22 2
            24   19  23 1
            25   19  24 2
///
ENTRY       D08929                      Drug
NAME        Hymetellose (INN/NF);
            Methylhydroxyethylcellulose
EFFICACY    Pharmaceutic aid (suspending, viscosity-increasing)
DBLINKS     CAS: 9032-42-2
            PubChem: 96025612
            NIKKAJI: J257.401B
///
ENTRY       D08930                      Drug
NAME        Hypromellose acetate succinate (JP18/NF)
REMARK      ATC code: S01KA02
            Chemical structure group: DG01148
EFFICACY    Pharmaceutic aid (coating agent)
DBLINKS     CAS: 71138-97-1
            PubChem: 96025613
///
ENTRY       D08931                      Drug
NAME        Icomucret (USAN)
FORMULA     C20H32O3
EXACT_MASS  320.2351
MOL_WEIGHT  320.4663
REMARK      Same as: C04742
EFFICACY    Glycoprotein secretion stimulant
COMMENT     Treatment of dry eye
DBLINKS     CAS: 54845-95-3
            PubChem: 96025614
            ChEBI: 15558
            LigandBox: D08931
            NIKKAJI: J303.917J
ATOM        23
            1   C2b C    26.8800  -13.7200
            2   C2b C    25.5500  -13.7200
            3   C1b C    27.9300  -14.3500
            4   C1b C    24.5000  -14.3500
            5   C1b C    29.0500  -13.7200
            6   C2b C    23.3800  -13.7200
            7   C1b C    30.1700  -14.3500
            8   C2b C    22.0500  -13.7200
            9   C6a C    31.2900  -13.7200
            10  C1b C    21.0000  -15.8900
            11  O6a O    32.4100  -14.3500
            12  O6a O    31.2900  -12.4600
            13  C2b C    21.9800  -18.0600
            14  C2b C    23.3100  -18.0600
            15  C2b C    24.3600  -17.4300
            16  C2b C    25.4800  -18.0600
            17  C1c C    26.7400  -18.0600
            18  C1b C    27.8600  -17.4300
            19  C1b C    28.9100  -18.0600
            20  C1b C    30.0300  -17.4300
            21  C1b C    31.1500  -18.0600
            22  C1a C    32.2000  -17.3600
            23  O1a O    27.3700  -19.6700
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 1 #Down
///
ENTRY       D08932                      Drug
NAME        Imexon (USAN/INN)
FORMULA     C4H5N3O
EXACT_MASS  111.0433
MOL_WEIGHT  111.102
EFFICACY    Antineoplastic
COMMENT     Cancer chemotherapy
DBLINKS     CAS: 59643-91-3
            PubChem: 96025615
            LigandBox: D08932
            NIKKAJI: J10.914B
ATOM        8
            1   C1y C    17.3618  -16.1876
            2   C2y C    17.7952  -17.5245
            3   N2x N    19.2006  -17.5253
            4   C5x C    19.6358  -16.1890
            5   N1y N    18.4993  -15.3623
            6   O5x O    20.9875  -15.7507
            7   N1a N    16.9684  -18.6609
            8   C1x C    17.3591  -14.7141
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     2   7 1
            8     1   8 1
            9     5   8 1
///
ENTRY       D08933                      Drug
NAME        Inotuzumab ozogamicin (USAN/INN);
            Inotuzumab ozogamicin (genetical recombination) (JAN);
            Besponsa (TN)
FORMULA     C6518H10002N1738O2036S42
EXACT_MASS  146542.0817
MOL_WEIGHT  146632.3115
REMARK      Therapeutic category: 4239
            ATC code: L01FB01
            Product: D08933<JP/US>
EFFICACY    Antineoplastic, DNA synthesis inhibitor, Anti-CD22 antibody
  DISEASE   B-cell precursor acute lymphoblastic leukemia [DS:H00001]
COMMENT     Antibody-drug conjugate
TARGET      CD22 (SIGLEC2) [HSA:933] [KO:K06467]
INTERACTION  
DBLINKS     CAS: 635715-01-4
            PubChem: 96025616
///
ENTRY       D08934                      Drug
NAME        Iosimenol (INN/USAN)
FORMULA     C31H36I6N6O14
EXACT_MASS  1477.6558
MOL_WEIGHT  1478.0762
EFFICACY    Diagnostic aid (contrast medium)
COMMENT     Iodinated x-ray contrast agent
DBLINKS     CAS: 181872-90-2
            PubChem: 96025617
            ChEBI: 177740
            LigandBox: D08934
ATOM        57
            1   C8y C    15.6800  -14.9100
            2   C8y C    15.6800  -16.3100
            3   C8y C    16.8924  -17.0100
            4   C8y C    18.1049  -16.3100
            5   C8y C    18.1049  -14.9100
            6   C8y C    16.8924  -14.2100
            7   N1c N    19.3424  -17.0100
            8   C5a C    20.5549  -16.3100
            9   C1b C    21.7673  -17.0100
            10  C5a C    22.9797  -16.3100
            11  N1c N    24.1922  -17.0100
            12  C8y C    25.4046  -16.3100
            13  C8y C    26.6211  -17.0123
            14  C8y C    27.8335  -16.3123
            15  C8y C    27.8335  -14.9123
            16  C8y C    26.6171  -14.2100
            17  C8y C    25.4046  -14.9100
            18  C5a C    29.0724  -17.0100
            19  N1b N    30.2849  -16.3100
            20  C1b C    31.4973  -17.0100
            21  C1c C    32.7097  -16.3100
            22  C1b C    33.9222  -17.0100
            23  O1a O    35.1346  -16.3100
            24  C5a C    14.4676  -17.0100
            25  N1b N    13.2551  -16.3100
            26  C1b C    12.0427  -17.0100
            27  C1c C    10.8303  -16.3100
            28  C1b C     9.6178  -17.0100
            29  O1a O     8.4054  -16.3100
            30  O5a O    14.4676  -18.4098
            31  O5a O    20.5549  -14.9102
            32  O5a O    22.9797  -14.9101
            33  O5a O    29.0799  -18.4097
            34  C5a C    16.8924  -12.8102
            35  O5a O    15.6632  -12.1003
            36  N1a N    18.0880  -12.1198
            37  C5a C    26.6171  -12.8101
            38  O5a O    27.8167  -12.1174
            39  N1a N    25.3918  -12.1027
            40  X   I    16.8924  -18.4098
            41  O1a O    10.8303  -14.9101
            42  C1b C    19.3262  -18.4100
            43  C1c C    20.5386  -19.1100
            44  C1b C    20.5386  -20.5100
            45  O1a O    21.7510  -21.2100
            46  O1a O    21.7294  -18.4222
            47  C1b C    24.1922  -19.2497
            48  C1c C    25.4254  -19.9620
            49  C1b C    25.4254  -21.3620
            50  O1a O    26.7714  -19.4058
            51  O1a O    26.6378  -22.0620
            52  X   I    26.6211  -18.4098
            53  X   I    14.4676  -14.2100
            54  X   I    19.3360  -14.1990
            55  X   I    24.1962  -14.2123
            56  X   I    29.0667  -14.2001
            57  O1a O    32.7097  -14.9101
BOND        58
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25    2  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  30 2
            32    8  31 2
            33   10  32 2
            34   18  33 2
            35    6  34 1
            36   34  35 2
            37   34  36 1
            38   16  37 1
            39   37  38 2
            40   37  39 1
            41    3  40 1
            42   27  41 1
            43    7  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   43  46 1
            48   11  47 1
            49   47  48 1
            50   48  49 1
            51   48  50 1
            52   49  51 1
            53   13  52 1
            54    1  53 1
            55    5  54 1
            56   17  55 1
            57   15  56 1
            58   21  57 1
///
ENTRY       D08935                      Drug
NAME        Ispronicline (INN/USAN)
FORMULA     C14H22N2O
EXACT_MASS  234.1732
MOL_WEIGHT  234.3373
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor partial agonist
COMMENT     Treatment of cognitive and memory disorders
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 252870-53-4
            PubChem: 96025618
            LigandBox: D08935
ATOM        17
            1   C8x C    21.4900  -15.2600
            2   N5x N    21.4900  -16.6600
            3   C8x C    22.7024  -17.3600
            4   C8y C    23.9149  -16.6600
            5   C8x C    23.9149  -15.2600
            6   C8y C    22.7024  -14.5600
            7   C2b C    25.1524  -17.3600
            8   C2b C    26.3649  -16.6600
            9   C1b C    27.5773  -17.3600
            10  C1c C    28.7897  -16.6600
            11  C1a C    30.0022  -17.3600
            12  N1b N    28.7897  -15.2601
            13  C1a C    27.5625  -14.5515
            14  O2a O    22.7024  -13.1602
            15  C1c C    21.4732  -12.4503
            16  C1a C    20.2692  -13.1454
            17  C1a C    21.4734  -11.0601
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1 #Up
            13   12  13 1
            14    6  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
///
ENTRY       D08936                      Drug
NAME        Labetuzumab (INN/USAN)
EFFICACY    Antineoplastic, Anti-CEA antibody
COMMENT     Monoclonal antibody
            Treatment of colorectal cancer
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
DBLINKS     CAS: 219649-07-7
            PubChem: 96025619
///
ENTRY       D08937                      Drug
NAME        Labradimil (INN/USAN)
FORMULA     C49H75N15O12S
EXACT_MASS  1097.544
MOL_WEIGHT  1098.2781
EFFICACY    Antineoplastic, Bradykinin receptor B2 agonist
COMMENT     a 9-amino-acid peptide
            Adjuvant, Receptor-mediated permeabiliser
TARGET      BDKRB2 [HSA:624] [KO:K03916]
DBLINKS     CAS: 159768-75-9
            PubChem: 96025620
            LigandBox: D08937
            NIKKAJI: J609.059A
ATOM        77
            1   C1c C     9.5900  -14.0700
            2   C1b C     8.2600  -14.5600
            3   N1b N     8.2600  -15.9600
            4   C1b C     9.5900  -12.6700
            5   C8y C     8.3300  -11.9700
            6   C8x C     8.3300  -10.5700
            7   C8x C     7.1400   -9.8700
            8   C8y C     5.9500  -10.5700
            9   C8x C     5.9500  -11.9700
            10  C8x C     7.1400  -12.6700
            11  O2a O     4.7600   -9.8700
            12  C1a C     3.5700  -10.5700
            13  C1c C     7.0700  -16.6600
            14  C6a C     5.8800  -15.9600
            15  C1b C     7.0700  -18.0600
            16  O6a O     4.6900  -16.6600
            17  O6a O     5.8800  -14.5600
            18  C1b C     8.2600  -18.7600
            19  C1b C     9.4500  -18.0600
            20  N1b N    10.6400  -18.7600
            21  C2c C    11.8300  -18.0600
            22  N1a N    13.0200  -18.7600
            23  N2a N    11.8300  -16.6600
            24  N1b N    10.7800  -14.7700
            25  C5a C    11.9700  -14.0700
            26  O5a O    13.1600  -14.7700
            27  C1y C    11.9700  -12.6700
            28  N1y N    13.0900  -11.8300
            29  C1x C    12.6700  -10.5700
            30  C1x C    11.3400  -10.5700
            31  C1x C    10.8500  -11.8300
            32  C5a C    14.2800  -12.5300
            33  C1c C    15.4700  -11.8300
            34  O5a O    14.2800  -13.9300
            35  N1b N    16.6600  -12.5300
            36  C1b C    15.4700  -10.4300
            37  O1a O    14.2800   -9.7300
            38  C5a C    17.8500  -11.8300
            39  C1c C    19.0400  -12.5300
            40  O5a O    17.8500  -10.4300
            41  N1b N    20.2300  -11.8300
            42  C5a C    21.4900  -12.5300
            43  C1b C    19.0400  -13.9300
            44  C8y C    17.7800  -14.5600
            45  C8x C    16.4500  -14.0700
            46  C8x C    15.6100  -15.2600
            47  C8x C    16.3800  -16.3800
            48  S2x S    17.7800  -15.9600
            49  C1b C    22.6800  -11.7600
            50  O5a O    21.4900  -13.9300
            51  N1b N    23.8700  -12.4600
            52  C5a C    25.0600  -11.7600
            53  C1y C    26.2500  -12.4600
            54  O5a O    25.0600  -10.3600
            55  C1x C    26.2500  -13.8600
            56  C1y C    27.5800  -14.3500
            57  C1x C    28.4200  -13.1600
            58  N1y N    27.6500  -12.0400
            59  C5a C    27.6500  -10.6400
            60  C1y C    28.8400   -9.9400
            61  O5a O    26.4600   -9.9400
            62  C1x C    30.1700  -10.3600
            63  C1x C    31.0100   -9.2400
            64  C1x C    30.1700   -8.1200
            65  N1y N    28.8400   -8.5400
            66  C5a C    27.6500   -7.8400
            67  O5a O    26.4600   -8.5400
            68  C1c C    27.6500   -6.4400
            69  N1a N    28.8400   -5.7400
            70  C1b C    26.4600   -5.7400
            71  C1b C    25.2700   -6.4400
            72  C1b C    24.0800   -5.7400
            73  N1b N    22.8900   -6.4400
            74  C2c C    21.7000   -5.7400
            75  N1a N    20.5100   -6.4400
            76  N2a N    21.7000   -4.3400
            77  O1a O    28.0000  -15.6800
BOND        81
            1     1   2 1 #Down
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   13   3 1 #Up
            14   13  14 1
            15   13  15 1
            16   14  16 1
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24    1  24 1
            25   24  25 1
            26   25  26 2
            27   27  25 1 #Down
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   27  31 1
            33   28  32 1
            34   32  33 1
            35   32  34 2
            36   33  35 1
            37   33  36 1 #Down
            38   36  37 1
            39   35  38 1
            40   38  39 1
            41   38  40 2
            42   39  41 1
            43   41  42 1
            44   39  43 1 #Up
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   44  48 1
            51   42  49 1
            52   42  50 2
            53   49  51 1
            54   51  52 1
            55   53  52 1 #Up
            56   52  54 2
            57   53  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   53  58 1
            62   58  59 1
            63   59  60 1
            64   59  61 2
            65   60  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   60  65 1
            70   66  65 1
            71   66  67 2
            72   66  68 1
            73   68  69 1 #Down
            74   68  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   74  75 1
            80   74  76 2
            81   56  77 1 #Down
///
ENTRY       D08938                      Drug
NAME        Laquinimod sodium (USAN)
FORMULA     C19H16ClN2O3. Na
EXACT_MASS  378.0747
MOL_WEIGHT  378.7847
REMARK      ATC code: N07XX10
EFFICACY    Immunomodulator
COMMENT     Treatment of multiple sclerosis
DBLINKS     CAS: 248282-07-7
            PubChem: 96025621
            LigandBox: D08938
ATOM        26
            1   C8x C    21.2244  -14.2197
            2   C8x C    21.2244  -15.6206
            3   C8y C    22.4152  -16.3211
            4   C8y C    23.6761  -15.6206
            5   C8y C    23.6761  -14.2197
            6   C8x C    22.4152  -13.5192
            7   C8y C    24.8669  -16.3211
            8   C8y C    26.0577  -15.6206
            9   C8y C    26.0577  -14.2197
            10  N4y N    24.8669  -13.5192
            11  C5a C    27.2485  -16.3211
            12  N1c N    28.5094  -15.6206
            13  C8y C    29.7002  -16.3211
            14  C8x C    29.7002  -17.7220
            15  C8x C    30.8910  -18.4225
            16  C8x C    32.1518  -17.7220
            17  C8x C    32.1518  -16.3211
            18  C8x C    30.8910  -15.6206
            19  C1a C    24.8669  -12.1182
            20  O5x O    27.2485  -13.5192
            21  O5a O    27.2485  -17.7220
            22  O1a O    24.8669  -17.7220 #-
            23  X   Cl   22.4152  -17.7220
            24  C1b C    28.5094  -14.2197
            25  C1a C    29.7002  -13.5192
            26  Z   Na   25.0770  -19.9636 #+
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   10  19 1
            22    9  20 2
            23   11  21 2
            24    7  22 1
            25    3  23 1
            26   12  24 1
            27   24  25 1
///
ENTRY       D08939                      Drug
NAME        Laromustine (USAN)
FORMULA     C6H14ClN3O5S2
EXACT_MASS  307.0063
MOL_WEIGHT  307.7755
CLASS       Antineoplastic
             DG01677  Alkylating agent
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Treatment of acute myeloid leukemia
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 173424-77-6
            PubChem: 96025622
            LigandBox: D08939
ATOM        17
            1   N1c N    17.9732  -16.7495
            2   N1c N    19.1783  -16.0297
            3   C1b C    16.7473  -16.0657
            4   S4a S    17.9939  -18.1530
            5   C5a C    20.4042  -16.7135
            6   S4a S    19.1576  -14.6262
            7   C1a C    19.2068  -13.2227
            8   O3c O    20.5722  -14.6051
            9   O3c O    17.7654  -14.6469
            10  C1a C    18.0146  -19.5565
            11  O3c O    16.5793  -18.1041
            12  O3c O    19.3861  -18.1323
            13  C1b C    15.5423  -16.7854
            14  X   Cl   14.3333  -16.1112
            15  N1b N    21.6092  -15.9939
            16  O5a O    20.3545  -18.0975
            17  C1a C    22.8182  -16.6680
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     6   9 2
            9     4  10 1
            10    4  11 2
            11    4  12 2
            12    3  13 1
            13   13  14 1
            14    5  15 1
            15    5  16 2
            16   15  17 1
///
ENTRY       D08940                      Drug
NAME        Laropiprant (INN/USAN)
FORMULA     C21H19ClFNO4S
EXACT_MASS  435.0707
MOL_WEIGHT  435.8963
EFFICACY    Anti-atherosclerotic, Antidyslipidemia, Prostaglandin D2 receptor antagonist
COMMENT     Treatment of atherosclerosis, dyslipidemia, and conditions when administered with niacin
TARGET      PTGDR [HSA:5729] [KO:K04332]
DBLINKS     CAS: 571170-77-9
            PubChem: 96025623
            LigandBox: D08940
ATOM        29
            1   C8y C    15.6800  -13.2300
            2   C8x C    15.6800  -14.6300
            3   C8y C    16.8924  -15.3300
            4   C8y C    18.1049  -14.6300
            5   C8y C    18.1049  -13.2300
            6   C8x C    16.8924  -12.5300
            7   N4y N    19.4364  -15.0626
            8   C8y C    20.2593  -13.9300
            9   C8y C    19.4364  -12.7974
            10  C1y C    21.5908  -13.4974
            11  C1x C    21.5908  -12.0974
            12  C1x C    20.2593  -11.6647
            13  X   F    14.4676  -12.5300
            14  S4a S    16.8924  -16.7298
            15  C1a C    16.8924  -18.1298
            16  O3c O    15.4700  -16.7298
            17  O3c O    18.2700  -16.7298
            18  C1b C    19.8675  -16.3894
            19  C8y C    21.2469  -16.6827
            20  C8x C    21.6761  -18.0028
            21  C8x C    23.0455  -18.2937
            22  C8y C    23.9821  -17.2531
            23  C8x C    23.5529  -15.9330
            24  C8x C    22.1835  -15.6421
            25  X   Cl   25.3709  -17.5486
            26  C1b C    22.7088  -14.3101
            27  C6a C    23.9744  -13.7466
            28  O6a O    25.0719  -14.5439
            29  O6a O    24.1236  -12.3321
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14    9  12 1
            15    1  13 1
            16    3  14 1
            17   14  15 1
            18   14  16 2
            19   14  17 2
            20    7  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   10  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       D08941                      Drug
NAME        Levamlodipine malate (USAN)
FORMULA     C20H25ClN2O5. C4H6O5
EXACT_MASS  542.1667
MOL_WEIGHT  542.9633
CLASS       Cardiovascular agent
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
REMARK      ATC code: C08CA17
            Chemical structure group: DG03091
            Product (DG03091): D11723<US>
EFFICACY    Antihypertensive, Vasodilator
COMMENT     Dihydropyridine derivative
            See Amlodipine [DR:D07450]
            Treatment of Hypertension, Chronic stable angina, Vasospastic angina
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 736178-83-9
            PubChem: 96025624
            LigandBox: D08941
ATOM        37
            1   C2y C    14.3290  -12.1664
            2   C2y C    14.3290  -13.5649
            3   C1y C    15.5401  -14.2641
            4   C2y C    16.7513  -13.5649
            5   C2y C    16.7513  -12.1664
            6   N1x N    15.5401  -11.4671
            7   C1b C    17.9874  -11.4671
            8   O2a O    19.1986  -12.1664
            9   C1b C    20.4097  -11.4671
            10  C1b C    21.6208  -12.1664
            11  N1a N    22.8320  -11.4671
            12  C7a C    17.9874  -14.2641
            13  O7a O    19.1986  -13.5649
            14  C1b C    20.4097  -14.2641
            15  C1a C    21.6208  -13.5649
            16  C1a C    13.1179  -11.4671
            17  C7a C    13.1179  -14.2641
            18  O7a O    11.9237  -13.5744
            19  C8y C    15.5401  -15.6624
            20  C8x C    14.3122  -16.3715
            21  C8x C    14.3124  -17.7700
            22  C8x C    15.5236  -18.4691
            23  C8x C    16.7515  -17.7600
            24  C8y C    16.7513  -16.3615
            25  O6a O    13.1178  -15.6624
            26  C1a C    10.7376  -14.2592
            27  O6a O    17.9936  -15.4000
            28  X   Cl   18.0113  -16.3615
            29  O6a O    27.6146  -13.8446
            30  C6a C    28.8257  -14.5438
            31  C1c C    30.0367  -13.8446
            32  C1b C    31.2478  -14.5438
            33  C6a C    32.4589  -13.8446
            34  O6a O    33.6701  -14.5438
            35  O6a O    28.8257  -15.9421
            36  O6a O    32.4589  -12.4462
            37  O1a O    30.0367  -12.4463
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    1  16 1
            17    2  17 1
            18   17  18 1
            19    3  19 1 #Up
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   17  25 2
            27   18  26 1
            28   12  27 2
            29   24  28 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   30  35 2
            36   33  36 2
            37   31  37 1 #Up
///
ENTRY       D08942                      Drug
NAME        Lucatumumab (USAN)
EFFICACY    Antineoplastic, Anti-CD40 antibody
COMMENT     Monoclonal antibody
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 903512-50-5
            PubChem: 96025625
///
ENTRY       D08943                      Drug
NAME        Lusupultide (INN/USAN)
FORMULA     C182H310N40O35
EXACT_MASS  3616.3707
MOL_WEIGHT  3618.6558
SEQUENCE    Gly Ile Pro Phe Phe Pro Val His Leu Lys Arg Leu Leu Ile Val Val
            Val Val Val Val Leu Ile Val Val Val Ile Val Gly Ala Leu Leu Ile
            Gly Leu
  TYPE      Peptide
EFFICACY    Pulmonary surfactant replacement
DBLINKS     CAS: 200074-80-2
            PubChem: 96025626
///
ENTRY       D08944                      Drug
NAME        Milatuzumab (USAN)
FORMULA     C6518H10066N1758O2020S40
EXACT_MASS  146566.7812
MOL_WEIGHT  146656.8332
EFFICACY    Antineoplastic, Anti-CD74 antibody
COMMENT     Monoclonal antibody
            Treatment of multiple myeloma and other hematological malignancies
TARGET      CD74 [HSA:972] [KO:K06505]
DBLINKS     CAS: 899796-83-9
            PubChem: 96025627
///
ENTRY       D08945                      Drug
NAME        Milveterol hydrochloride (USAN)
FORMULA     C25H29N3O4. HCl
EXACT_MASS  471.1925
MOL_WEIGHT  471.9764
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            long-acting beta2 agonist (LABA)
            Asthma and chronic obstructive pulmonary disease
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 804518-03-4
            PubChem: 96025628
            LigandBox: D08945
ATOM        33
            1   C8y C    16.1700  -14.6300
            2   C8y C    16.1700  -16.0300
            3   C8x C    17.3824  -16.7300
            4   C8y C    18.5949  -16.0300
            5   C8x C    18.5949  -14.6300
            6   C8x C    17.3824  -13.9300
            7   C1c C    19.8324  -16.7300
            8   C1b C    21.0449  -16.0300
            9   N1b N    22.2573  -16.7300
            10  C1b C    23.4697  -16.0300
            11  C1b C    24.6822  -16.7300
            12  C8y C    25.8946  -16.0300
            13  C8x C    27.1111  -16.7323
            14  C8x C    28.3235  -16.0323
            15  C8y C    28.3235  -14.6323
            16  C8x C    27.1071  -13.9300
            17  C8x C    25.8946  -14.6300
            18  N1b N    29.5624  -13.9300
            19  C1b C    30.7749  -14.6300
            20  C1c C    31.9873  -13.9300
            21  C8y C    33.1997  -14.6300
            22  C8x C    33.1997  -16.0299
            23  C8x C    34.4122  -16.7299
            24  C8x C    35.6246  -16.0299
            25  C8x C    35.6246  -14.6300
            26  C8x C    34.4122  -13.9300
            27  O1a O    14.9576  -13.9300
            28  N1b N    14.9576  -16.7300
            29  C4a C    13.7621  -16.0396
            30  O4a O    13.7620  -14.6303
            31  O1a O    19.8386  -18.1297
            32  O1a O    31.9873  -12.5300
            33  X   Cl   39.4100  -15.3300
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29    1  27 1
            30    2  28 1
            31   28  29 1
            32   29  30 2
            33    7  31 1 #Down
            34   20  32 1 #Down
///
ENTRY       D08946                      Drug
NAME        Mipomersen sodium (USAN);
            Kynamro (TN)
FORMULA     C230H305N67Na19O122P19S19
EXACT_MASS  7589.7486
MOL_WEIGHT  7594.8005
SEQUENCE    
            5'-mG-mC*-mC*-mU*-mC*-dA-dG-dT-dC*-dT-dG-dC*-dT-dT-dC*-mG-mC*-mA-mC*-mC*-3'
            2'-O-(2-methoxyethyl) nucleoside (m) and 2'-deoxynucleoside (d)
            with  methyl  group  at  position  5 of  C  and  U  (*)
  TYPE      Nucleotide
REMARK      ATC code: C10AX11
EFFICACY    Antihyperlipidemic, Apolipoprotein B production inhibitor
  DISEASE   Homozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Antisense oligonucleotide
            Treatment of hypercholesterolemia
TARGET      APOB [HSA:338] [KO:K14462] (mRNA)
DBLINKS     CAS: 629167-92-6
            PubChem: 96025629
///
ENTRY       D08947                      Drug
NAME        Motesanib diphosphate (USAN);
            Motesanib phosphate (JAN)
FORMULA     C22H23N5O. 2H3PO4
EXACT_MASS  569.1441
MOL_WEIGHT  569.4413
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01262
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      PDGFRA [HSA:5156] [KO:K04363]
            PDGFRB [HSA:5159] [KO:K05089]
            RET [HSA:5979] [KO:K05126]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 857876-30-3
            PubChem: 96025630
            LigandBox: D08947
ATOM        38
            1   C8y C    21.1400  -14.8400
            2   C5a C    22.2600  -15.5400
            3   C8x C    21.1400  -13.4400
            4   C8y C    19.8800  -15.5400
            5   N1b N    23.5200  -14.9100
            6   O5a O    22.2600  -16.9400
            7   C8x C    19.9500  -12.7400
            8   N5x N    18.6900  -14.7700
            9   C8y C    24.7100  -15.6100
            10  C8x C    18.6900  -13.3700
            11  C8x C    25.9000  -14.9100
            12  C8x C    24.7100  -17.0100
            13  C8x C    27.1600  -15.6100
            14  C8y C    25.9000  -17.7100
            15  C8y C    27.1600  -17.0100
            16  N1x N    26.1764  -19.1247
            17  C1x C    27.6072  -19.2990
            18  C1z C    28.2151  -17.9920
            19  C1a C    29.5846  -17.7245
            20  C1a C    29.0752  -19.0907
            21  N1b N    19.8502  -16.9397
            22  C1b C    18.6461  -17.6014
            23  C8y C    17.4155  -16.8564
            24  C8x C    17.4446  -15.4701
            25  C8x C    16.2471  -14.7448
            26  N5x N    15.0202  -15.4193
            27  C8x C    15.0612  -16.8056
            28  C8x C    16.1887  -17.5308
            29  P1b P    34.7900  -16.0300
            30  O1c O    34.7900  -14.6300
            31  O1c O    33.3900  -16.0300
            32  O1c O    34.7900  -17.4300
            33  O1c O    36.1900  -16.0300
            34  P1b P    34.7900  -16.0300
            35  O1c O    34.7900  -14.6300
            36  O1c O    33.3900  -16.0300
            37  O1c O    34.7900  -17.4300
            38  O1c O    36.1900  -16.0300
BOND        39
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     7  10 2
            8     9  11 2
            9     9  12 1
            10   11  13 1
            11   12  14 2
            12   13  15 2
            13    8  10 1
            14   14  15 1
            15    1   2 1
            16    1   3 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   15  18 1
            21   18  19 1
            22   18  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   29  30 2
            33   29  31 1
            34   29  32 1
            35   29  33 1
            36   34  35 2
            37   34  36 1
            38   34  37 1
            39   34  38 1
BRACKET     1    32.0600  -18.3400   32.0600  -13.5100
            1    37.6600  -13.5100   37.6600  -18.3400
            1  2
  ORIGINAL  1   29  30  31  32  33
  REPEAT    1   34  35  36  37  38
///
ENTRY       D08948                      Drug
NAME        Myrrh (USP)
SOURCE      Commiphora myrrha [TAX:318982]
EFFICACY    Analeptic, Anti-inflammatory, Antitumor
COMMENT     Burseraceae (frankincense family) Commiphora myrrha resin
DBLINKS     CAS: 9000-45-7
            PubChem: 96025631
///
ENTRY       D08949                      Drug
NAME        Naveglitazar (USAN/INN)
FORMULA     C25H26O6
EXACT_MASS  422.1729
MOL_WEIGHT  422.4703
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Treatment of Type II diabetes and associated cardiovascular indications
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
INTERACTION  
DBLINKS     CAS: 476436-68-7
            PubChem: 96025632
            ChEBI: 188591
            LigandBox: D08949
ATOM        31
            1   C8x C    21.8400  -20.1600
            2   C8y C    21.8400  -21.5600
            3   C8x C    23.0524  -22.2600
            4   C8x C    24.2649  -21.5600
            5   C8y C    24.2649  -20.1600
            6   C8x C    23.0524  -19.4600
            7   O2a O    20.6276  -22.2600
            8   C1b C    19.4321  -21.5696
            9   C1b C    18.2447  -22.2551
            10  C1b C    17.0535  -21.5671
            11  O2a O    15.8640  -22.2538
            12  C8y C    14.6739  -21.5665
            13  C1b C    25.4960  -19.4490
            14  C1c C    26.7012  -20.1447
            15  C6a C    27.8835  -19.4619
            16  O6a O    29.0775  -20.1512
            17  O6a O    27.8835  -18.0602
            18  O2a O    26.7016  -21.5596
            19  C1a C    27.8905  -22.2459
            20  C8x C    14.6739  -20.1602
            21  C8x C    13.4615  -19.4602
            22  C8y C    12.2491  -20.1601
            23  C8x C    12.2490  -21.5663
            24  C8x C    13.4614  -22.2664
            25  O2a O    11.0373  -19.4604
            26  C8y C     9.8422  -20.1505
            27  C8x C     8.6547  -19.4649
            28  C8x C     7.4423  -20.1649
            29  C8x C     7.4422  -21.5649
            30  C8x C     8.6297  -22.2505
            31  C8x C     9.8421  -21.5505
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    5  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   14  18 1 #Up
            19   18  19 1
            20   12  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   12  24 1
            26   22  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
///
ENTRY       D08950                      Drug
NAME        Neratinib (USAN/INN)
FORMULA     C30H29ClN6O3
EXACT_MASS  556.199
MOL_WEIGHT  557.0427
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      ATC code: L01EH02
            Chemical structure group: DG02303
            Product (DG02303): D10898<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
INTERACTION  
DBLINKS     CAS: 698387-09-6
            PubChem: 96025633
            ChEBI: 61397
            LigandBox: D08950
            NIKKAJI: J2.688.659G
ATOM        40
            1   C8y C    26.1800  -14.2100
            2   C8y C    26.1800  -12.8100
            3   C8x C    24.9900  -12.1100
            4   C8y C    23.7300  -12.8100
            5   C8y C    23.7300  -14.2100
            6   C8x C    24.9900  -14.9100
            7   N5x N    22.5400  -12.1100
            8   C8x C    21.3500  -12.8100
            9   C8y C    21.3500  -14.2100
            10  C8y C    22.5400  -14.9100
            11  O2a O    27.3700  -11.6900
            12  N1b N    27.3700  -15.4000
            13  C5a C    28.5600  -14.7000
            14  C2b C    29.7500  -15.4000
            15  C2b C    30.9400  -14.7000
            16  C1b C    32.1300  -15.4000
            17  N1c N    33.3200  -14.7000
            18  O5a O    28.5600  -13.3000
            19  C1a C    34.4400  -15.4000
            20  C1a C    33.3200  -13.3000
            21  N1b N    22.5400  -16.3100
            22  C8y C    23.7300  -17.0100
            23  C3b C    20.2300  -14.9100
            24  N3a N    18.9700  -15.6100
            25  C8x C    24.9200  -16.3100
            26  C8x C    26.1800  -17.0100
            27  C8y C    26.1800  -18.3400
            28  C8y C    24.9900  -19.0400
            29  C8x C    23.7300  -18.3400
            30  X   Cl   24.9900  -20.4400
            31  C1b C    28.5600  -12.3900
            32  C1a C    29.8200  -11.6900
            33  O2a O    27.3924  -19.0400
            34  C1b C    28.6049  -18.3400
            35  C8y C    29.8173  -19.0400
            36  N5x N    29.8173  -20.4400
            37  C8x C    31.0297  -21.1400
            38  C8x C    32.2422  -20.4400
            39  C8x C    32.2422  -19.0400
            40  C8x C    31.0297  -18.3400
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   13  18 2
            20   17  19 1
            21   17  20 1
            22   10  21 1
            23   21  22 1
            24    9  23 1
            25   23  24 3
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   28  30 1
            33   11  31 1
            34   31  32 1
            35   27  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
///
ENTRY       D08951                      Drug
NAME        Nesbuvir (USAN)
FORMULA     C22H23FN2O5S
EXACT_MASS  446.1312
MOL_WEIGHT  446.4918
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     nonnucleoside polymerase inhibitor
            HCV NS5B is RNA-dependent RNA polymerase(RdRP).
            Treatment of Hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 691852-58-1
            PubChem: 96025634
            PDB-CCD: 79Z
            LigandBox: D08951
ATOM        31
            1   C8y C    27.8600  -17.4300
            2   C8y C    27.8600  -18.8300
            3   C8x C    26.6700  -19.5300
            4   C8y C    25.4100  -18.8300
            5   C8y C    25.4100  -17.4300
            6   C8x C    26.6700  -16.7300
            7   C8y C    24.0800  -19.2500
            8   C8y C    23.3100  -18.1300
            9   O2x O    24.0800  -17.0100
            10  N1c N    29.0500  -16.7300
            11  C1b C    30.2400  -17.4300
            12  C1b C    31.5000  -16.7300
            13  O1a O    32.7007  -17.4499
            14  S4a S    29.0500  -15.3300
            15  C1a C    29.0500  -13.9300
            16  O3c O    27.6500  -15.3300
            17  O3c O    30.4500  -15.3300
            18  C1y C    28.9044  -19.5322
            19  C1x C    30.0534  -20.1828
            20  C1x C    30.0363  -18.7399
            21  C8y C    21.9100  -18.1300
            22  C8x C    21.2100  -16.9176
            23  C8x C    19.8100  -16.9176
            24  C8y C    19.1100  -18.1300
            25  C8x C    19.8100  -19.3424
            26  C8x C    21.2100  -19.3424
            27  X   F    17.7100  -18.1300
            28  C5a C    23.6246  -20.5739
            29  O5a O    22.2159  -20.8481
            30  N1b N    24.5310  -21.6166
            31  C1a C    25.8729  -21.3559
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   10  14 1
            16   14  15 1
            17   14  16 2
            18   14  17 2
            19   18  19 1
            20   19  20 1
            21   20  18 1
            22    2  18 1
            23    8  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31    7  28 1
            32   28  29 2
            33   28  30 1
            34   30  31 1
///
ENTRY       D08952                      Drug
NAME        Nifungin (USAN/INN)
EFFICACY    Antifungal
DBLINKS     CAS: 11056-16-9
            PubChem: 96025635
///
ENTRY       D08953                      Drug
NAME        Nilotinib (USAN/INN)
FORMULA     C28H22F3N7O
EXACT_MASS  529.1838
MOL_WEIGHT  529.5158
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: L01EA03
            Chemical structure group: DG00716
            Product (DG00716): D06413<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      BCR-ABL [HSA:25] [KO:K06619]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            KIT (CD117) [HSA:3815] [KO:K05091]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 641571-10-0
            PubChem: 96025636
            ChEBI: 52172
            PDB-CCD: NIL
            LigandBox: D08953
ATOM        39
            1   C8y C    24.8105  -17.2351
            2   C8x C    24.8105  -15.8338
            3   C8y C    23.6194  -15.1331
            4   C8x C    22.3582  -15.8338
            5   C8y C    22.3582  -17.2351
            6   C8x C    23.6194  -17.9357
            7   N1b N    21.1671  -17.9357
            8   C5a C    19.9760  -17.2351
            9   C8y C    18.7849  -17.9357
            10  C8x C    17.5237  -17.2351
            11  C8y C    16.3326  -17.9357
            12  C8y C    16.3326  -19.3370
            13  C8x C    17.5237  -20.0377
            14  C8x C    18.7849  -19.3370
            15  N1b N    15.1415  -17.3051
            16  C8y C    13.8804  -18.0058
            17  N5x N    12.6892  -17.3051
            18  C8y C    11.4981  -18.0058
            19  C8x C    11.4981  -19.4071
            20  C8x C    12.6892  -20.1077
            21  N5x N    13.8804  -19.4071
            22  C8y C    10.1669  -17.3051
            23  C8x C    10.1669  -15.9038
            24  N5x N     8.9758  -15.2032
            25  C8x C     7.7847  -15.9038
            26  C8x C     7.7847  -17.3051
            27  C8x C     8.9758  -18.0058
            28  C1a C    15.1415  -20.0377
            29  O5a O    19.9760  -15.8338
            30  C8x C    26.0016  -19.3370
            31  N4y N    26.0016  -17.9357
            32  N5x N    27.4029  -19.7574
            33  C8y C    28.1736  -18.6364
            34  C8x C    27.3328  -17.5153
            35  C1d C    23.6193  -13.7318
            36  X   F    22.2180  -13.7318
            37  C1a C    29.5749  -18.6364
            38  X   F    25.0206  -13.7318
            39  X   F    23.6193  -12.3305
BOND        43
            1    18  19 2
            2    19  20 1
            3    20  21 2
            4    21  16 1
            5     3   4 2
            6    18  22 1
            7     4   5 1
            8     5   6 2
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   22  23 2
            13   23  24 1
            14   24  25 2
            15   25  26 1
            16   26  27 2
            17   27  22 1
            18   11  12 2
            19   12  13 1
            20   13  14 2
            21   14   9 1
            22   11  15 1
            23    5   7 1
            24   15  16 1
            25    7   8 1
            26   12  28 1
            27    1   2 2
            28    8   9 1
            29    2   3 1
            30   16  17 2
            31   17  18 1
            32    8  29 2
            33   30  31 1
            34    1  31 1
            35   30  32 2
            36   32  33 1
            37   33  34 2
            38   31  34 1
            39    3  35 1
            40   35  36 1
            41   33  37 1
            42   35  38 1
            43   35  39 1
///
ENTRY       D08954                      Drug
NAME        Obatoclax mesylate (USAN)
FORMULA     C20H19N3O. CH4SO3
EXACT_MASS  413.1409
MOL_WEIGHT  413.49
EFFICACY    Antineoplastic, Bcl-2 inhibitor
COMMENT     Treatment of chronic lymphocytic leukemia and solid tumor cancer
TARGET      BCL2 [HSA:596] [KO:K02161]
DBLINKS     CAS: 803712-79-0
            PubChem: 96025637
            LigandBox: D08954
ATOM        29
            1   C8x C    13.1600  -14.3500
            2   C8x C    13.1600  -15.7500
            3   C8x C    14.3724  -16.4500
            4   C8y C    15.5849  -15.7500
            5   C8y C    15.5849  -14.3500
            6   C8x C    14.3724  -13.6500
            7   N4x N    16.9164  -16.1826
            8   C8y C    17.7393  -15.0500
            9   C8x C    16.9164  -13.9174
            10  C2y C    19.1100  -15.0500
            11  C2x C    19.9329  -16.1826
            12  C2y C    21.2644  -15.7500
            13  C2y C    21.2644  -14.3500
            14  N2x N    19.9329  -13.9174
            15  O2a O    22.4072  -16.5804
            16  C2b C    22.4072  -13.5196
            17  C8y C    23.6766  -14.0847
            18  N4x N    23.9639  -15.4366
            19  C8y C    25.3385  -15.5811
            20  C8x C    25.9007  -14.3185
            21  C8y C    24.8736  -13.3937
            22  C1a C    24.8825  -11.9807
            23  C1a C    26.0515  -16.8157
            24  C1a C    22.4072  -17.9804
            25  S4a S    31.5000  -15.5400
            26  O1d O    31.5000  -14.1400
            27  O1d O    31.5000  -16.9400
            28  O1d O    32.9000  -15.5400
            29  C1a C    30.1000  -15.5400
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   12  15 1
            18   13  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   17  21 2
            25   21  22 1
            26   19  23 1
            27   15  24 1
            28   25  26 2
            29   25  27 2
            30   25  28 1
            31   25  29 1
///
ENTRY       D08955                      Drug
NAME        Odanacatib (JAN/USAN)
FORMULA     C25H27F4N3O3S
EXACT_MASS  525.1709
MOL_WEIGHT  525.5588
EFFICACY    Osteoporosis agent, Cathepsin K inhibitor
TARGET      CTSK [HSA:1513] [KO:K01371]
DBLINKS     CAS: 603139-19-1
            PubChem: 96025638
            LigandBox: D08955
ATOM        36
            1   C8x C    15.6800  -14.1400
            2   C8y C    15.6800  -15.5400
            3   C8x C    16.8924  -16.2400
            4   C8x C    18.1049  -15.5400
            5   C8y C    18.1049  -14.1400
            6   C8x C    16.8924  -13.4400
            7   C8y C    14.4676  -16.2400
            8   C8x C    13.2721  -15.5496
            9   C8x C    12.0596  -16.2495
            10  C8y C    12.0594  -17.6495
            11  C8x C    13.2549  -18.3399
            12  C8x C    14.4674  -17.6400
            13  S4a S    10.8366  -18.3554
            14  C1a C     9.6242  -19.0554
            15  O3c O    10.1333  -17.1374
            16  O3c O    11.5333  -19.5619
            17  C1c C    19.3424  -13.4400
            18  N1b N    20.5549  -14.1400
            19  C1c C    21.7673  -13.4400
            20  C5a C    22.9797  -14.1400
            21  N1b N    24.1922  -13.4400
            22  C1x C    24.7271  -15.4089
            23  C1x C    26.1321  -15.4089
            24  C1z C    25.4260  -14.2008
            25  C3b C    26.5559  -13.4909
            26  N3a N    27.7684  -12.7909
            27  C1d C    19.3485  -12.0403
            28  C1b C    21.7673  -12.0400
            29  O5a O    22.9797  -15.5399
            30  C1d C    22.9818  -11.3388
            31  C1a C    24.1942  -10.6388
            32  C1a C    22.2770  -10.1179
            33  X   F    23.6766  -12.5427
            34  X   F    19.3485  -10.6403
            35  X   F    20.7200  -12.0433
            36  X   F    17.9200  -12.0372
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 2
            17   13  16 2
            18    5  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   22  23 1
            24   23  24 1
            25   24  22 1
            26   21  24 1
            27   24  25 1
            28   25  26 3
            29   17  27 1 #Up
            30   19  28 1 #Up
            31   20  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
            36   27  34 1
            37   27  35 1
            38   27  36 1
///
ENTRY       D08956                      Drug
NAME        Omacetaxine mepesuccinate (USAN);
            Homoharringtonine;
            Synribo (TN)
FORMULA     C29H39NO9
EXACT_MASS  545.2625
MOL_WEIGHT  545.6213
SOURCE      Cephalotaxus [TAX:50178]
REMARK      ATC code: L01XX40
            Product: D08956<US>
EFFICACY    Antineoplastic, Protein biosynthesis inhibitor
  DISEASE   Chronic myeloid leukemia [DS:H00004]
TARGET      CCND1 [HSA:595] [KO:K04503]
            MCL1 [HSA:4170] [KO:K02539]
            MYC [HSA:4609] [KO:K04377]
INTERACTION  
DBLINKS     CAS: 26833-87-4
            PubChem: 96025639
            ChEBI: 71019
            PDB-CCD: HMT
            LigandBox: D08956
            NIKKAJI: J123.154E
ATOM        39
            1   C8x C    17.6397  -10.6348
            2   C8y C    18.8674  -11.3579
            3   C8y C    16.4129  -11.3276
            4   C8y C    18.8680  -12.7739
            5   C1x C    19.9053  -10.4449
            6   C8y C    16.4136  -12.7437
            7   C1y C    20.0013  -13.6231
            8   C8x C    17.6411  -13.4668
            9   C1x C    21.3216  -10.7589
            10  C1z C    21.3227  -13.2764
            11  C1y C    19.8446  -15.0392
            12  N1y N    21.9515  -12.0173
            13  C2x C    22.0156  -14.5033
            14  C2y C    21.1350  -15.5735
            15  O2a O    21.4189  -16.9266
            16  O2x O    15.0659  -10.8908
            17  C1x C    14.2341  -12.0366
            18  O2x O    15.0672  -13.1819
            19  C1x C    23.5746  -13.6143
            20  C1x C    23.3434  -12.2263
            21  C1x C    22.4975  -14.0511
            22  C1a C    22.7562  -17.3649
            23  O7a O    18.6093  -16.1899
            24  C7a C    18.6093  -17.5899
            25  C1d C    17.4135  -18.2801
            26  O6a O    19.8209  -18.2896
            27  C1b C    16.2093  -17.5846
            28  C7a C    15.0261  -18.2674
            29  O7a O    13.8329  -17.5781
            30  O6a O    15.0258  -19.6698
            31  C1a C    12.6442  -18.2642
            32  C1b C    17.4135  -19.6801
            33  C1b C    16.2178  -20.3704
            34  C1b C    16.2178  -21.7704
            35  C1d C    15.0223  -22.4608
            36  O1a O    13.8099  -23.1608
            37  C1a C    15.7329  -23.6921
            38  C1a C    14.3335  -21.2673
            39  O1a O    18.4034  -19.2700
BOND        43
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15    6   8 2
            16   10  12 1
            17   13  14 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21    6  18 1
            22   19  20 1
            23   12  20 1
            24   10  21 1 #Down
            25   21  19 1
            26   15  22 1
            27   11  23 1 #Up
            28   23  24 1
            29   24  25 1
            30   24  26 2
            31   25  27 1
            32   27  28 1
            33   28  29 1
            34   28  30 2
            35   29  31 1
            36   25  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   35  37 1
            42   35  38 1
            43   25  39 1 #Down
///
ENTRY       D08957                      Drug
NAME        Onabotulinumtoxin A (USAN);
            Evabotulinumtoxin A (USAN);
            Botox (TN)
FORMULA     C6708 H10363N1729O1995S32
EXACT_MASS  148084.3667
MOL_WEIGHT  148175.5251
SEQUENCE    (Light chain)
            PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF TNPEEGDLNP
            PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DLGRMLLTSI VRGIPFWGGS
            TIDTELKVID TNCINVIQPD GSYRSEELNL VIIGPSADII QFECKSFGHE VLNLTRNGYG
            STQYIRFSPD FTFGFEESLE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR
            VFKVNTNAYY EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK
            SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DNFVKFFKVL
            NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF NGQNTEINNM NFTKLKNFTG
            LFEFYKLLCV RGIITSK
            (Heavy chain)
            ALNDLCIKVN NWDLFFSPSE DNFTNDLNKG EEITSDTNIE AAEENISLDL IQQYYLTFNF
            DNEPENISIE NLSSDIIGQL ELMPNIERFP NGKKYELDKY TMFHYLRAQE FEHGKSRIAL
            TNSVNEALLN PSRVYTFFSS DYVKKVNKAT EAAMFLGWVE QLVYDFTDET SEVSTTDKIA
            DITIIIPYIG PALNIGNMLY KDDFVGALIF SGAVILLEFI PEIAIPVLGT FALVSYIANK
            VLTVQTIDNA LSKRNEKWDE VYKYIVTNWL AKVNTQIDLI RKKMKEALEN QAEATKAIIN
            YQYNQYTEEE KNNINFNIDD LSSKLNESIN KAMININKFL NQCSVSYLMN SMIPYGVKRL
            EDFDASLKDA LLKYIYDNRG TLIGQVDRLK DKVNNTLSTD IPFQLSKYVD NQRLLSTFTE
            YIKNIINTSI LNLRYESNHL IDLSRYASKI NIGSKVNFDP IDKNQIQLFN LESSKIEVIL
            KNAIVYNSMY ENFSTSFWIR IPKYFNSISL NNEYTIINCM ENNSGWKVSL NYGEIIWTLQ
            DTQEIKQRVV FKYSQMINIS DYINRWIFVT ITNNRLNNSK IYINGRLIDQ KPISNLGNIH
            ASNNIMFKLD GCRDTHRYIW IKYFNLFDKE LNEKEIKDLY DNQSNSGILK DFWGDYLQYD
            KPYYMLNLYD PNKYVDVNNV GIRGYMYLKG PRGSVMTTNI YLNSSLYRGT KFIIKKYASG
            NKDNIVRNND RVYINVVVKN KEYRLATNAS QAGVEKILSA LEIPDVGNLS QVVVMKSKND
            QGITNKCKMN LQDNNGNDIG FIGFHQFNNI AKLVASNWYN RQIERSSRTL GCSWEFIPVD
            DGWGERPL
  TYPE      Peptide
REMARK      Product: D08957<US>
EFFICACY    Antimigraine, Skeletal muscle relaxant
  DISEASE   Cervical dystonia [DS:H01608]
COMMENT     Treatment of cervical dystonia, severe primary axillary hyperhidrosis, Glabellar lines, blepharospasm, strabismus, Treatment of adult onset spasmodic torticollis/cervical dystonia, Reduction of glabellar rhytides
DBLINKS     PubChem: 96025640
///
ENTRY       D08958                      Drug
NAME        Ospemifene (INN/USAN/BAN);
            Osphena (TN)
FORMULA     C24H23ClO2
EXACT_MASS  378.1387
MOL_WEIGHT  378.8912
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
REMARK      ATC code: G03XC05
            Product: D08958<US>
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Clomifene, tamoxifen derivative
            Treatment of vaginal atrophy, osteoporosis, and vasomotor symptoms
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
DBLINKS     CAS: 128607-22-7
            PubChem: 96025641
            ChEBI: 73275
            LigandBox: D08958
ATOM        27
            1   C8x C    12.5627  -17.6056
            2   C8x C    12.5627  -19.0081
            3   C8x C    13.7772  -19.7093
            4   C8x C    14.9918  -19.0081
            5   C8y C    14.9918  -17.6056
            6   C8x C    13.7772  -16.9044
            7   C2c C    16.2251  -16.8934
            8   C8y C    17.4323  -17.5903
            9   C8x C    17.4327  -19.0077
            10  C8x C    18.6474  -19.7086
            11  C8y C    19.8618  -19.0070
            12  C8x C    19.8613  -17.5895
            13  C8x C    18.6466  -16.8887
            14  C2c C    16.2248  -15.5021
            15  C1b C    14.9983  -14.7942
            16  C8y C    17.4273  -14.8074
            17  C8x C    18.6194  -15.4955
            18  C8x C    19.8338  -14.7941
            19  C8x C    19.8337  -13.3917
            20  C8x C    18.6416  -12.7037
            21  C8x C    17.4272  -13.4050
            22  C1b C    13.7952  -15.4893
            23  X   Cl   12.6083  -14.8043
            24  O2a O    21.0698  -19.7093
            25  C1b C    22.2844  -19.0081
            26  C1b C    23.4989  -19.7093
            27  O1a O    24.7134  -19.0081
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 2
            16   14  15 1
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   15  22 1
            25   22  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D08959                      Drug
NAME        Otelixizumab (USAN)
FORMULA     C6448H9954N1718O2016S42
EXACT_MASS  145053.7464
MOL_WEIGHT  145143.0594
EFFICACY    Antidiabetic, Antipsoriatic, Anti-CD3 antibody
COMMENT     Monoclonal antibody
            Type I diabetes and psoriasis
TARGET      CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
DBLINKS     CAS: 881191-44-2
            PubChem: 96025642
///
ENTRY       D08960                      Drug
NAME        Pagibaximab (INN/USAN)
FORMULA     C6462H9996N1728O2028S54
EXACT_MASS  145979.7096
MOL_WEIGHT  146070.3824
EFFICACY    Antibacterial
COMMENT     Monoclonal antibody
            Prevention of staphylococcal sepsis in premature neonates
TARGET      staphylococcal lipoteichoic acid (LTA)
DBLINKS     CAS: 595566-61-3
            PubChem: 96025643
///
ENTRY       D08961            Crude     Drug
NAME        Palm kernel oil (NF)
SOURCE      Elaeis guineensis [TAX:51953]
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 8023-79-8
            PubChem: 96025644
///
ENTRY       D08962                      Drug
NAME        Pamabrom (USP)
FORMULA     C7H7BrN4O2. C4H11NO
EXACT_MASS  347.0593
MOL_WEIGHT  348.1963
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
EFFICACY    Diuretic
COMMENT     Xanthine derivative
INTERACTION  
DBLINKS     CAS: 606-04-2
            PubChem: 96025645
            LigandBox: D08962
            NIKKAJI: J244.677D
ATOM        20
            1   C8y C    25.9000  -15.3300
            2   C8y C    25.9000  -16.7300
            3   C8y C    27.1600  -14.6300
            4   N4x N    24.6400  -14.9100
            5   N4y N    27.1600  -17.4300
            6   N5x N    24.6400  -17.1500
            7   N4y N    28.3500  -15.3300
            8   O5x O    27.1600  -13.2300
            9   C8y C    23.8000  -16.0300
            10  C8y C    28.3500  -16.6600
            11  C1a C    27.1600  -18.8300
            12  C1a C    29.6100  -14.7000
            13  O5x O    29.6100  -17.3600
            14  X   Br   22.4000  -16.0300
            15  C1d C    36.0724  -15.4000
            16  C1b C    37.2849  -16.1000
            17  O1a O    38.4973  -15.4000
            18  C1a C    34.8600  -14.7000
            19  C1a C    35.3670  -16.6221
            20  N1a N    36.7666  -14.1973
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
            15    9  14 1
            16   15  16 1
            17   16  17 1
            18   15  18 1
            19   15  19 1
            20   15  20 1
///
ENTRY       D08963                      Drug
NAME        Pamapimod (INN/USAN)
FORMULA     C19H20F2N4O4
EXACT_MASS  406.1453
MOL_WEIGHT  406.3833
EFFICACY    Antirheumatic, Mitogen-activated protein kinase inhibitor
COMMENT     Treatment of rheumatoid arthritis
TARGET      P38alpha (MAPK14) [HSA:1432] [KO:K04441]
DBLINKS     CAS: 449811-01-2
            PubChem: 96025646
            ChEBI: 90685
            PDB-CCD: FLW
            LigandBox: D08963
ATOM        29
            1   N5x N    18.3400  -18.3400
            2   C8y C    18.3400  -19.7400
            3   N5x N    19.5524  -20.4400
            4   C8y C    20.7649  -19.7400
            5   C8y C    20.7649  -18.3400
            6   C8x C    19.5524  -17.6400
            7   N4y N    21.9773  -20.4400
            8   C8y C    23.1897  -19.7400
            9   C8y C    23.1897  -18.3400
            10  C8x C    21.9773  -17.6400
            11  O2a O    24.3873  -17.6485
            12  C8y C    25.5756  -18.3345
            13  C8x C    25.5757  -19.7398
            14  C8x C    26.7881  -20.4397
            15  C8y C    28.0005  -19.7396
            16  C8x C    28.0004  -18.3344
            17  C8y C    26.7880  -17.6345
            18  N1b N    17.1276  -20.4400
            19  C1c C    15.9151  -19.7400
            20  C1b C    14.7027  -20.4400
            21  C1b C    13.4903  -19.7400
            22  O1a O    12.2927  -20.4315
            23  C1b C    15.9151  -18.3402
            24  C1b C    14.6839  -17.6292
            25  O1a O    13.4789  -18.3248
            26  C1a C    21.9773  -21.8400
            27  O5x O    24.3873  -20.4315
            28  X   F    26.7880  -16.2402
            29  X   F    29.2128  -20.4394
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28    7  26 1
            29    8  27 2
            30   17  28 1
            31   15  29 1
///
ENTRY       D08964                      Drug
NAME        Perampanel (USAN);
            Fycompa (TN)
FORMULA     C23H15N3O
EXACT_MASS  349.1215
MOL_WEIGHT  349.3847
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01569  AMPA receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: N03AX22
            Chemical structure group: DG01901
            Product (DG01901): D10780<JP/US>
EFFICACY    Antiepileptic, AMPA receptor antagonist
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 380917-97-5
            PubChem: 96025647
            ChEBI: 71013
            PDB-CCD: 6ZP
            LigandBox: D08964
ATOM        27
            1   C8x C    15.7500  -15.1200
            2   C8x C    15.7500  -16.5200
            3   C8y C    16.9624  -17.2200
            4   C8y C    18.1749  -16.5200
            5   C8x C    18.1749  -15.1200
            6   C8x C    16.9624  -14.4200
            7   C8y C    19.4060  -17.2310
            8   C8x C    19.4057  -18.6199
            9   C8y C    20.6180  -19.3202
            10  C8x C    21.8306  -18.6205
            11  N4y N    21.8309  -17.2316
            12  C8y C    20.6186  -16.5313
            13  C3b C    16.9624  -18.6198
            14  N3a N    16.9624  -20.0198
            15  C8y C    23.0553  -16.5251
            16  C8x C    24.2463  -17.2133
            17  C8x C    25.4590  -16.5137
            18  C8x C    25.4595  -15.1137
            19  C8x C    24.2686  -14.4255
            20  C8x C    23.0559  -15.1251
            21  C8y C    20.6177  -20.7196
            22  N5x N    19.4294  -21.4057
            23  C8x C    19.4294  -22.8057
            24  C8x C    20.6419  -23.5057
            25  C8x C    21.8301  -22.8196
            26  C8x C    21.8301  -21.4196
            27  O5x O    20.6187  -15.1204
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    3  13 1
            15   13  14 3
            16   11  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    9  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   12  27 2
///
ENTRY       D08965                      Drug
NAME        Perflubrodec (USAN/INN)
FORMULA     C10BrF21
EXACT_MASS  597.8848
MOL_WEIGHT  598.9775
EFFICACY    Anti-anemic
COMMENT     Component of Oxygent (TN)
            Treatment of acute anemia (component of an intravascular temporary oxygen carrier that is intended to enhance oxygen transport)
DBLINKS     CAS: 307-43-7
            PubChem: 96025648
            LigandBox: D08965
            NIKKAJI: J193.720K
ATOM        32
            1   C1d C    21.7700  -16.0300
            2   C1d C    23.1700  -16.0300
            3   C1d C    24.5700  -16.0300
            4   X   F    21.7700  -14.6300
            5   X   F    21.7700  -17.4300
            6   X   F    23.1700  -17.4300
            7   X   F    23.1700  -14.6300
            8   C1d C    25.9700  -16.0300
            9   X   F    24.5700  -14.6300
            10  X   F    24.5700  -17.4300
            11  C1d C    27.3700  -16.0300
            12  X   F    25.9700  -14.6300
            13  X   F    25.9700  -17.4300
            14  C1d C    28.7700  -16.0300
            15  X   F    27.3700  -14.6300
            16  X   F    27.3700  -17.4300
            17  C1d C    30.1700  -16.0300
            18  X   F    28.7700  -14.6300
            19  X   F    28.7700  -17.4300
            20  C1d C    31.5700  -16.0300
            21  X   Br   32.9700  -16.0300
            22  X   F    30.1700  -14.6300
            23  X   F    31.5700  -14.6300
            24  X   F    30.1700  -17.4300
            25  X   F    31.5700  -17.4300
            26  C1d C    20.3700  -16.0300
            27  C1d C    18.9700  -16.0300
            28  X   F    17.5700  -16.0300
            29  X   F    20.3700  -14.6300
            30  X   F    20.3700  -17.4300
            31  X   F    18.9700  -14.6300
            32  X   F    18.9700  -17.4300
BOND        31
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   17  20 1
            20   20  21 1
            21   17  22 1
            22   20  23 1
            23   17  24 1
            24   20  25 1
            25    1  26 1
            26   26  27 1
            27   27  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
///
ENTRY       D08966                      Drug
NAME        Phenylephrine bitartrate (USP)
FORMULA     C9H13NO2. C4H6O6
EXACT_MASS  317.1111
MOL_WEIGHT  317.2919
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01702  Phenethylamine cardiotonic
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
REMARK      ATC code: C01CA06 R01AA04 R01AB01 R01BA03 S01FB01 S01GA05
            Chemical structure group: DG00215
            Product (DG00215): D00511<JP/US>
EFFICACY    Vasoconstrictor, alpha1-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            See [DR:D08366]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 17162-39-9
            PubChem: 96025649
            LigandBox: D08966
            NIKKAJI: J321.100B
ATOM        22
            1   O6a O    20.8287  -16.4689
            2   C6a C    22.0425  -15.7681
            3   C1c C    23.2564  -16.4689
            4   C1c C    24.4702  -15.7681
            5   C6a C    25.6840  -16.4689
            6   O6a O    26.8979  -15.7681
            7   O6a O    22.0425  -14.3667
            8   O6a O    25.6840  -17.8704
            9   O1a O    23.2564  -17.8703
            10  O1a O    24.4702  -14.3665
            11  C8y C    10.0800  -16.4500
            12  C8x C    10.0800  -17.8500
            13  C8x C    11.2700  -18.5500
            14  C8x C    12.4600  -17.8500
            15  C8y C    12.4600  -16.4500
            16  C8x C    11.2700  -15.7500
            17  O1a O     8.8200  -15.7500
            18  C1c C    13.7200  -15.7500
            19  C1b C    14.9100  -16.4500
            20  O1a O    13.7200  -14.3500
            21  N1b N    16.1000  -15.7500
            22  C1a C    17.2900  -16.4500
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1 #Up
            9     4  10 1 #Up
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   11  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   21  22 1
///
ENTRY       D08967                      Drug
NAME        Phenyltoloxamine citrate (USP)
FORMULA     C17H21NO. C6H8O7
EXACT_MASS  447.1893
MOL_WEIGHT  447.4783
EFFICACY    Analgesic, Antihistaminic, Sedative
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 1176-08-5
            PubChem: 96025650
            LigandBox: D08967
            NIKKAJI: J422.658E
ATOM        32
            1   C1d C    32.6278  -15.9417
            2   C1b C    31.4339  -16.6440
            3   C1b C    33.8217  -16.6440
            4   C6a C    33.3301  -14.7478
            5   O1a O    31.9255  -14.7478
            6   C6a C    30.2400  -16.0119
            7   C6a C    33.8217  -18.0486
            8   O6a O    32.6278  -13.5539
            9   O6a O    34.7346  -14.7478
            10  O6a O    28.9759  -16.7142
            11  O6a O    30.2400  -14.6074
            12  O6a O    35.0858  -18.7508
            13  O6a O    32.6278  -18.7508
            14  C8x C    18.3011  -17.0654
            15  C8x C    18.3011  -18.4699
            16  C8x C    19.5175  -19.1722
            17  C8x C    20.7339  -18.4699
            18  C8y C    20.7339  -17.0654
            19  C8x C    19.5175  -16.3631
            20  C1b C    21.9691  -16.3520
            21  C8y C    23.1782  -17.0500
            22  C8x C    23.1786  -18.4695
            23  C8x C    24.3952  -19.1715
            24  C8x C    25.6114  -18.4688
            25  C8x C    25.6109  -17.0492
            26  C8y C    24.3944  -16.3473
            27  O2a O    24.3942  -14.9586
            28  C1b C    23.1903  -14.2637
            29  C1b C    21.9975  -14.9528
            30  N1c N    20.8029  -14.2632
            31  C1a C    19.6095  -14.9525
            32  C1a C    20.8025  -12.8519
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1
///
ENTRY       D08968                      Drug
NAME        Picoplatin (INN/USAN/BAN)
FORMULA     C6H10Cl2N2Pt
EXACT_MASS  374.9869
MOL_WEIGHT  376.147
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 181630-15-9
            PubChem: 96025651
ATOM        11
            1   C8x C    15.0500  -14.0700
            2   C8x C    15.0500  -15.4700
            3   C8x C    16.2624  -16.1700
            4   C8y C    17.4749  -15.4700
            5   N4y N    17.4749  -14.0700
            6   C8x C    16.2624  -13.3700
            7   C1a C    18.7060  -16.1810
            8   Z   Pt   18.7060  -13.3590 #2+
            9   X   Cl   21.1784  -12.6590 #-
            10  N1a N    17.7967  -11.7981
            11  X   Cl   19.4068  -14.7826 #-
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
///
ENTRY       D08969                      Drug
NAME        Pimavanserin tartrate (USAN);
            Nuplazide (TN)
FORMULA     (C25H34FN3O2)2. C4H6O6
EXACT_MASS  1004.5434
MOL_WEIGHT  1005.1964
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: N05AX17
            Product: D08969<US>
EFFICACY    Antiparkinsonian, Antipsychotic
  DISEASE   Parkinson disease [DS:H00057]
COMMENT     Treatment of psychosis in Parkinson's disease patients and in schizophrenia patients
TARGET      HTR2A [HSA:3356] [KO:K04157]
            HTR2C [HSA:3358] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]; CYP2J2 [HSA:1573], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 706782-28-7
            PubChem: 96025652
            ChEBI: 133014
            LigandBox: D08969
ATOM        72
            1   C8x C    13.5100  -17.7800
            2   C8y C    13.5100  -19.1800
            3   C8x C    14.7224  -19.8800
            4   C8x C    15.9349  -19.1800
            5   C8y C    15.9349  -17.7800
            6   C8x C    14.7224  -17.0800
            7   C1b C    17.1724  -17.0800
            8   N1b N    18.3849  -17.7800
            9   C5a C    19.5973  -17.0800
            10  N1c N    20.8097  -17.7800
            11  C1y C    22.0222  -17.0800
            12  C1x C    23.2553  -17.7922
            13  C1x C    24.4679  -17.0924
            14  N1y N    24.4681  -15.6924
            15  C1x C    23.2350  -14.9802
            16  C1x C    22.0224  -15.6800
            17  O5a O    19.5973  -15.6800
            18  C1b C    20.8097  -19.1799
            19  C8y C    22.0221  -19.8799
            20  C8x C    22.0221  -21.2797
            21  C8x C    23.2346  -21.9797
            22  C8y C    24.4470  -21.2797
            23  C8x C    24.4470  -19.8799
            24  C8x C    23.2346  -19.1799
            25  X   F    25.6467  -21.9725
            26  C1a C    25.7099  -14.9756
            27  O2a O    12.2976  -19.8800
            28  C1b C    11.0851  -19.1800
            29  C1c C     9.8727  -19.8800
            30  C1a C     8.6603  -19.1800
            31  C1a C     9.8727  -21.2800
            32  O6a O    31.6400  -18.1300
            33  C6a C    32.8524  -18.8300
            34  C1c C    34.0649  -18.1300
            35  C1c C    35.2773  -18.8300
            36  C6a C    36.4897  -18.1300
            37  O6a O    37.7022  -18.8300
            38  O6a O    32.8524  -20.2298
            39  O6a O    36.4897  -16.7301
            40  O1a O    34.0649  -16.7302
            41  O1a O    35.2773  -20.2300
            42  C8x C    13.5100  -17.7800
            43  C8y C    13.5100  -19.1800
            44  C8x C    14.7224  -19.8800
            45  C8x C    15.9349  -19.1800
            46  C8y C    15.9349  -17.7800
            47  C8x C    14.7224  -17.0800
            48  C1b C    17.1724  -17.0800
            49  N1b N    18.3849  -17.7800
            50  C5a C    19.5973  -17.0800
            51  N1c N    20.8097  -17.7800
            52  C1y C    22.0222  -17.0800
            53  C1x C    23.2553  -17.7922
            54  C1x C    24.4679  -17.0924
            55  N1y N    24.4681  -15.6924
            56  C1x C    23.2350  -14.9802
            57  C1x C    22.0224  -15.6800
            58  C1a C    25.7099  -14.9756
            59  C1b C    20.8097  -19.1799
            60  C8y C    22.0221  -19.8799
            61  C8x C    22.0221  -21.2797
            62  C8x C    23.2346  -21.9797
            63  C8y C    24.4470  -21.2797
            64  C8x C    24.4470  -19.8799
            65  C8x C    23.2346  -19.1799
            66  X   F    25.6467  -21.9725
            67  O5a O    19.5973  -15.6800
            68  O2a O    12.2976  -19.8800
            69  C1b C    11.0851  -19.1800
            70  C1c C     9.8727  -19.8800
            71  C1a C     8.6603  -19.1800
            72  C1a C     9.8727  -21.2800
BOND        75
            1    32  33 1
            2    33  34 1
            3    34  35 1
            4    35  36 1
            5    36  37 1
            6    33  38 2
            7    36  39 2
            8    34  40 1 #Down
            9    35  41 1 #Down
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    5   7 1
            17    7   8 1
            18    8   9 1
            19    9  10 1
            20   10  11 1
            21   11  12 1
            22   12  13 1
            23   13  14 1
            24   14  15 1
            25   15  16 1
            26   11  16 1
            27    9  17 2
            28   10  18 1
            29   18  19 1
            30   19  20 2
            31   20  21 1
            32   21  22 2
            33   22  23 1
            34   23  24 2
            35   19  24 1
            36   22  25 1
            37   14  26 1
            38    2  27 1
            39   27  28 1
            40   28  29 1
            41   29  30 1
            42   29  31 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   42  47 1
            49   46  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   52  57 1
            60   50  67 2
            61   51  59 1
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 2
            66   63  64 1
            67   64  65 2
            68   60  65 1
            69   63  66 1
            70   55  58 1
            71   43  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   70  72 1
BRACKET     1     6.1600  -22.4000    6.1600  -12.7400
            1    27.3700  -12.7400   27.3700  -22.4000
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   26  18  19  20  21  22  23  24  25  17  27  28  29  30  31
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
///
ENTRY       D08970                      Drug
NAME        Piragliatin (USAN)
FORMULA     C19H20ClN3O4S
EXACT_MASS  421.0863
MOL_WEIGHT  421.8978
EFFICACY    Antidiabetic, Glucokinase activator
COMMENT     Treatment of type 2 diadetes
TARGET      GCK [HSA:2645] [KO:K12407]
DBLINKS     CAS: 625114-41-2
            PubChem: 96025653
            PDB-CCD: 2N8
            LigandBox: D08970
ATOM        28
            1   C8y C    15.8900  -15.1900
            2   C8y C    15.8900  -16.5900
            3   C8x C    17.1024  -17.2900
            4   C8y C    18.3149  -16.5900
            5   C8x C    18.3149  -15.1900
            6   C8x C    17.1024  -14.4900
            7   C1c C    19.5524  -17.2900
            8   C5a C    20.7649  -16.5900
            9   N1b N    21.9773  -17.2900
            10  C8y C    23.1897  -16.5900
            11  N5x N    24.3873  -17.2815
            12  C8x C    25.5998  -16.5816
            13  C8x C    25.5999  -15.1816
            14  N5x N    24.4024  -14.4901
            15  C8x C    23.1899  -15.1900
            16  O5a O    20.7649  -15.1902
            17  C1b C    19.5586  -18.6897
            18  S4a S    14.6776  -14.4900
            19  C1a C    13.4652  -13.7900
            20  O3c O    15.3830  -13.2679
            21  O3c O    13.9834  -15.6927
            22  C1y C    20.7525  -19.3723
            23  C1x C    20.9066  -20.7775
            24  C1x C    22.2907  -21.0652
            25  C5x C    22.9920  -19.8378
            26  C1x C    22.0414  -18.7915
            27  O5x O    24.3547  -19.8277
            28  X   Cl   14.6776  -17.2900
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    8  16 2
            18    7  17 1 #Down
            19    1  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 1
            29   25  27 2
            30    2  28 1
///
ENTRY       D08971                      Drug
NAME        Plerixafor (JAN/USAN/INN);
            Mozobil (TN)
FORMULA     C28H54N8
EXACT_MASS  502.4471
MOL_WEIGHT  502.782
REMARK      Therapeutic category: 3399
            ATC code: L03AX16
            Product: D08971<JP/US>
EFFICACY    Antineoplastic, Chemokine receptor type 4 (CXCR4) antagonist
  DISEASE   Non-Hodgkin's lymphoma [DS:H02418]
            Multiple myeloma [DS:H00010]
COMMENT     Hematopoietic stem cell mobilizer
TARGET      CXCR4 (CD184) [HSA:7852] [KO:K04189]
DBLINKS     CAS: 110078-46-1
            PubChem: 96025654
            ChEBI: 125354
            LigandBox: D08971
ATOM        36
            1   C1x C    18.4800   -9.4500
            2   C1x C    18.4800  -10.8500
            3   C1x C    20.9049  -10.8500
            4   C1x C    20.9049   -9.4500
            5   N1x N    19.6924   -8.7500
            6   N1x N    17.2676  -11.5500
            7   C1x C    17.2676  -12.9500
            8   C1x C    18.4800  -13.6500
            9   C1x C    20.9049  -13.6500
            10  N1y N    22.1173  -12.9500
            11  C1x C    22.1173  -11.5500
            12  C1x C    18.4800  -15.0500
            13  N1x N    19.6924  -15.7500
            14  C1x C    20.9049  -15.0500
            15  C1b C    23.3318  -13.6512
            16  C8y C    24.5283  -12.9602
            17  C8x C    25.7151  -13.6454
            18  C8x C    26.9275  -12.9454
            19  C8y C    26.9275  -11.5454
            20  C8x C    25.7407  -10.8602
            21  C8x C    24.5283  -11.5602
            22  C1b C    28.1546  -10.8366
            23  N1y N    29.3618  -11.5334
            24  C1x C    29.3624  -12.9496
            25  C1x C    30.5751  -13.6492
            26  C1x C    30.5740  -10.8330
            27  C1x C    32.9989  -10.8321
            28  C1x C    32.9984   -9.4321
            29  N1x N    31.7857   -8.7326
            30  C1x C    30.5735   -9.4330
            31  C1x C    32.9999  -13.6321
            32  N1x N    34.2121  -12.9317
            33  C1x C    34.2116  -11.5317
            34  C1x C    30.5757  -15.0492
            35  N1x N    31.7884  -15.7487
            36  C1x C    33.0005  -15.0482
BOND        38
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     9  10 1
            9    10  11 1
            10    3  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14   9 1
            15   10  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   23  26 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   26  30 1
            32   31  32 1
            33   32  33 1
            34   27  33 1
            35   25  34 1
            36   34  35 1
            37   35  36 1
            38   36  31 1
///
ENTRY       D08972                      Drug
NAME        Polyisobutylene (NF)
EFFICACY    Pharmaceutic aid (viscosity-increasing)
DBLINKS     CAS: 9003-27-4
            PubChem: 96025655
            NIKKAJI: J203.593F
///
ENTRY       D08973                      Drug
NAME        Polyoxyl oleate (NF)
FORMULA     C18H34O2(C2H4O)n
EFFICACY    Pharmaceutic aid (emulsifying, viscosity-increasing)
DBLINKS     CAS: 9004-96-0
            PubChem: 96025656
            LigandBox: D08973
ATOM        23
            1   C2b C    24.1500  -15.9600
            2   C1b C    25.3400  -16.5900
            3   C1b C    26.5300  -15.9600
            4   C1b C    27.7200  -16.5900
            5   C1b C    28.9100  -15.9600
            6   C1b C    30.0300  -16.5900
            7   C1b C    31.2200  -15.9600
            8   C1b C    32.4100  -16.5900
            9   C7a C    33.6000  -15.9600
            10  O7a O    35.2800  -16.6600
            11  C1b C    36.5400  -15.9600
            12  C1b C    37.8000  -16.6600
            13  O1a O    39.0600  -15.8900
            14  O6a O    33.5983  -14.5600
            15  C2b C    22.7500  -15.9600
            16  C1b C    21.5376  -16.6600
            17  C1b C    20.3251  -15.9600
            18  C1b C    19.1127  -16.6600
            19  C1b C    17.9003  -15.9600
            20  C1b C    16.6878  -16.6600
            21  C1b C    15.4754  -15.9600
            22  C1b C    14.2630  -16.6600
            23  C1a C    13.0634  -15.9673
BOND        22
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 1
            8     4   5 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  14 2
            14    1  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
BRACKET     1    34.7900  -17.5000   34.7900  -15.6800
            1    37.8700  -15.6800   37.8700  -17.5000
            1  n
  ORIGINAL  1   10  11  12
  REPEAT    1 
///
ENTRY       D08974                      Drug
NAME        Polytef (USAN)
FORMULA     (C2F4)n
REMARK      Same as: C19507
EFFICACY    Prosthetic aid (artificial vessels, orbital floor implant)
DBLINKS     CAS: 9002-84-0
            PubChem: 96025657
            ChEBI: 53251
            NIKKAJI: J203.580D
ATOM        8
            1   Z   *    16.3100  -16.3100
            2   C1c C    18.4100  -16.3100
            3   C1c C    19.8100  -16.3100
            4   X   F    18.4100  -14.9100
            5   X   F    18.4100  -17.7100
            6   Z   *    21.9800  -16.3100
            7   X   F    19.8100  -14.9100
            8   X   F    19.8100  -17.7100
BOND        7
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     3   8 1
BRACKET     1    17.6400  -18.3400   17.6400  -14.2100
            1    20.4400  -14.2100   20.4400  -18.3400
            1  n
  ORIGINAL  1    2   3   4   5   7   8
  REPEAT    1 
///
ENTRY       D08975                      Drug
NAME        Polyoxyl stearyl ether (NF)
FORMULA     C18H38O(C2H4O)n
EFFICACY    Pharmaceutic aid (emulsifying)
DBLINKS     CAS: 9005-00-9
            PubChem: 96025658
            LigandBox: D08975
ATOM        22
            1   O2a O    35.9100  -16.6600
            2   C1b C    37.1700  -15.9600
            3   C1b C    38.4300  -16.6600
            4   O1a O    39.6900  -15.8900
            5   C1b C    34.6976  -15.9600
            6   C1b C    33.4851  -16.6600
            7   C1b C    32.2727  -15.9600
            8   C1b C    31.0603  -16.6600
            9   C1b C    29.8478  -15.9600
            10  C1b C    28.6354  -16.6600
            11  C1b C    27.4230  -15.9600
            12  C1b C    26.2105  -16.6600
            13  C1b C    24.9981  -15.9600
            14  C1b C    23.7856  -16.6600
            15  C1b C    22.5732  -15.9600
            16  C1b C    21.3608  -16.6600
            17  C1b C    20.1483  -15.9600
            18  C1b C    18.9359  -16.6600
            19  C1b C    17.7235  -15.9600
            20  C1b C    16.5110  -16.6600
            21  C1b C    15.3053  -15.9639
            22  C1a C    14.1132  -16.6523
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
BRACKET     1    35.4200  -17.5000   35.4200  -15.6800
            1    38.5000  -15.6800   38.5000  -17.5000
            1  n
  ORIGINAL  1    1   2   3
  REPEAT    1 
///
ENTRY       D08976                      Drug
NAME        Pomalidomide (JAN/USAN/INN);
            Pomalyst (TN)
FORMULA     C13H11N3O4
EXACT_MASS  273.075
MOL_WEIGHT  273.2441
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L04AX06
            Product: D08976<JP/US>
EFFICACY    Antineoplastic, Immunomodulator
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Thalidomide [DR:D00754] analog
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
            IL6 [HSA:3569] [KO:K05405]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 19171-19-8
            PubChem: 96025659
            ChEBI: 72690
            LigandBox: D08976
ATOM        20
            1   N1y N    26.1800  -16.0300
            2   C1y C    27.5800  -16.0300
            3   C5x C    25.3400  -17.1500
            4   C5x C    25.3400  -14.9100
            5   C5x C    28.2800  -14.7700
            6   C1x C    28.2800  -17.2200
            7   C8y C    24.0100  -16.7300
            8   O5x O    25.8300  -18.4800
            9   C8y C    24.0100  -15.3300
            10  O5x O    25.7600  -13.5800
            11  N1x N    29.6800  -14.7700
            12  O5x O    27.5800  -13.5800
            13  C1x C    29.7500  -17.2200
            14  C8x C    22.8200  -17.4300
            15  C8y C    22.8200  -14.6300
            16  C5x C    30.3800  -15.9600
            17  C8x C    21.6300  -16.7300
            18  C8x C    21.6300  -15.3300
            19  O5x O    31.7800  -15.9600
            20  N1a N    22.8200  -13.2300
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 2
            19    7   9 2
            20   13  16 1
            21   17  18 1
            22   15  20 1
///
ENTRY       D08977                      Drug
NAME        Potassium alginate (NF)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG02008  Gastric mucosal protectant
REMARK      ATC code: A02BX13
            Chemical structure group: DG00028
            Product (DG00028): D03336<JP>
EFFICACY    Pharmaceutic aid (gelation)
INTERACTION  
DBLINKS     CAS: 9005-36-1
            PubChem: 96025660
///
ENTRY       D08978                      Drug
NAME        Pralnacasan (USAN/INN)
FORMULA     C26H29N5O7
EXACT_MASS  523.2067
MOL_WEIGHT  523.5378
EFFICACY    Antirheumatic, Caspase 1 inhibitor
COMMENT     Treatment of rheumatoid arthritis
            interleukin-1 beta converting enzyme (also known as caspase-1) inhibitor
TARGET      CASP1 [HSA:834] [KO:K01370]
DBLINKS     CAS: 192755-52-5
            PubChem: 96025661
            LigandBox: D08978
ATOM        38
            1   C1y C    20.5800  -22.1200
            2   C1y C    19.4600  -22.9600
            3   C1x C    19.8800  -24.2900
            4   C7x C    21.2800  -24.2900
            5   O7x O    21.7000  -22.9600
            6   O6a O    22.1200  -25.4100
            7   O2a O    20.5800  -20.7200
            8   C1b C    21.7700  -20.0200
            9   C1a C    22.9600  -20.7200
            10  N1b N    18.2700  -22.2600
            11  C5a C    17.0800  -22.9600
            12  O5a O    15.8900  -22.2600
            13  C1y C    17.0800  -24.3600
            14  N1y N    15.8900  -25.0600
            15  N1y N    15.8900  -26.4600
            16  C1x C    17.0800  -27.1600
            17  C1x C    18.2700  -26.4600
            18  C1x C    18.2700  -25.0600
            19  C5x C    14.7700  -24.1500
            20  C1y C    13.4400  -24.5000
            21  C1x C    12.8100  -25.7600
            22  C1x C    13.4400  -27.0200
            23  C5x C    14.7700  -27.3000
            24  O5x O    15.0500  -28.7000
            25  O5x O    15.0500  -22.7500
            26  N1b N    12.2500  -23.8000
            27  C5a C    11.0600  -24.5000
            28  O5a O     9.8700  -23.8000
            29  C8y C    11.0600  -25.9000
            30  C8y C     9.8700  -26.6000
            31  C8y C     9.8700  -28.0000
            32  C8x C    11.0600  -28.7000
            33  C8x C    12.2500  -28.0000
            34  N5x N    12.2500  -26.6000
            35  C8x C     8.6100  -25.9000
            36  C8x C     7.4200  -26.6000
            37  C8x C     7.4200  -28.0000
            38  C8x C     8.6100  -28.7000
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     1   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    2  10 1 #Down
            11   10  11 1
            12   11  12 2
            13   13  11 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   20  21 1
            21   21  22 1
            22   19  20 1
            23   15  23 1
            24   14  19 1
            25   22  23 1
            26   23  24 2
            27   19  25 2
            28   20  26 1 #Down
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   29  34 2
            38   30  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   31  38 2
///
ENTRY       D08979                      Drug
NAME        Propylene glycol dilaurate (NF)
FORMULA     C27H52O4
EXACT_MASS  440.3866
MOL_WEIGHT  440.6994
EFFICACY    Pharmaceutic aid (vehicle, oleaginous)
DBLINKS     CAS: 22788-19-8
            PubChem: 96025662
            LigandBox: D08979
            NIKKAJI: J45.504K
ATOM        31
            1   C1a C    10.2900  -15.5400
            2   C1b C    11.5024  -16.2400
            3   C1b C    12.7149  -15.5400
            4   C1b C    13.9273  -16.2400
            5   C1b C    15.1397  -15.5400
            6   C1b C    16.3522  -16.2400
            7   C1b C    17.5646  -15.5400
            8   C1b C    18.7770  -16.2400
            9   C1b C    19.9895  -15.5400
            10  C1b C    21.2019  -16.2400
            11  C1b C    22.4144  -15.5400
            12  C7a C    23.6268  -16.2400
            13  O7a O    24.8392  -15.5400
            14  C1c C    26.0517  -16.2400
            15  C1b C    27.2641  -15.5400
            16  O7a O    28.4765  -16.2400
            17  C7a C    29.6890  -15.5400
            18  C1b C    30.9014  -16.2400
            19  C1b C    32.1138  -15.5400
            20  C1b C    33.3263  -16.2400
            21  C1b C    34.5387  -15.5400
            22  C1b C    35.7511  -16.2400
            23  C1b C    36.9636  -15.5400
            24  C1b C    38.1760  -16.2400
            25  C1b C    39.3885  -15.5400
            26  C1b C    40.6009  -16.2400
            27  C1b C    41.8133  -15.5400
            28  C1a C    43.0258  -16.2400
            29  O6a O    23.6268  -17.6396
            30  O6a O    29.6890  -14.1400
            31  C1a C    26.0517  -17.6400
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   12  29 2
            29   17  30 2
            30   14  31 1
///
ENTRY       D08980                      Drug
NAME        Propylene glycol monolaurate (NF)
FORMULA     C15H30O3
EXACT_MASS  258.2195
MOL_WEIGHT  258.3969
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 27194-74-7
            PubChem: 96025663
            NIKKAJI: J47.577G
///
ENTRY       D08981                      Drug
NAME        Quarfloxin (USAN)
FORMULA     C35H33FN6O3
EXACT_MASS  604.2598
MOL_WEIGHT  604.6733
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 865311-47-3
            PubChem: 96025664
            ChEBI: 177533
            LigandBox: D08981
ATOM        45
            1   C8x C    11.5289  -14.4601
            2   C8x C    11.5289  -15.8573
            3   C8x C    12.7389  -16.5559
            4   C8y C    13.9490  -15.8573
            5   C8y C    13.9490  -14.4601
            6   C8x C    12.7389  -13.7614
            7   C8x C    15.1590  -16.5559
            8   C8y C    16.3690  -15.8573
            9   C8y C    16.3690  -14.4601
            10  C8x C    15.1590  -13.7614
            11  O2x O    17.5791  -16.5559
            12  C8y C    18.7892  -15.8573
            13  C8y C    18.7892  -14.4601
            14  N4y N    17.5791  -13.7614
            15  C8y C    19.9992  -16.5559
            16  C8y C    21.2093  -15.8573
            17  C8x C    21.2093  -14.4601
            18  C8y C    19.9992  -13.7614
            19  C8y C    19.9992  -12.3642
            20  C8y C    18.7892  -11.6656
            21  C8x C    17.5791  -12.3642
            22  C5a C    18.7892  -10.2683
            23  N1b N    20.0033   -9.5674
            24  C1b C    21.1984  -10.2576
            25  C1b C    22.3824   -9.5740
            26  C1y C    23.5718  -10.2610
            27  N1y N    23.5785  -11.5849
            28  C1x C    25.0891  -11.9463
            29  C1x C    25.7899  -10.7326
            30  C1x C    24.8522   -9.6910
            31  N1y N    19.9992  -17.9531
            32  X   F    22.4419  -16.5693
            33  O5a O    17.5831   -9.5720
            34  O5x O    21.1964  -11.6729
            35  C1a C    22.6563  -12.7509
            36  C1x C    18.8577  -18.7825
            37  C1x C    19.2939  -20.1244
            38  C1y C    20.7049  -20.1243
            39  C1x C    21.1407  -18.7823
            40  C8y C    21.5152  -21.1698
            41  N5x N    20.9409  -22.3427
            42  C8x C    21.6399  -23.5525
            43  C8x C    23.0372  -23.5520
            44  N5x N    23.7333  -22.3455
            45  C8x C    23.0342  -21.1357
BOND        52
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22   18  19 1
            23   19  20 1
            24   20  21 2
            25   14  21 1
            26   20  22 1
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   26  25 1 #Down
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   26  30 1
            36   15  31 1
            37   16  32 1
            38   22  33 2
            39   19  34 2
            40   27  35 1
            41   31  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   31  39 1
            46   38  40 1
            47   40  41 2
            48   41  42 1
            49   42  43 2
            50   43  44 1
            51   44  45 2
            52   40  45 1
///
ENTRY       D08982                      Drug
NAME        Racephedrine Hydrochloride (USAN)
FORMULA     C10H15NO. HCl
EXACT_MASS  201.092
MOL_WEIGHT  201.6931
EFFICACY    Bronchodilator, Adrenergic receptor agonist
COMMENT     isomer of ephedrine [DR:D00124]
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
DBLINKS     CAS: 134-71-4
            PubChem: 96025665
            LigandBox: D08982
            NIKKAJI: J281.203G
ATOM        13
            1   X   Cl   34.5297  -21.0416
            2   C8x C    24.0100  -21.1400
            3   C8x C    24.0100  -22.5400
            4   C8x C    25.2000  -23.2400
            5   C8x C    26.3900  -22.5400
            6   C8y C    26.3900  -21.1400
            7   C8x C    25.2000  -20.4400
            8   C1c C    27.6500  -20.4400
            9   C1c C    28.8400  -21.1400
            10  O1a O    27.6500  -19.0400
            11  N1b N    30.0300  -20.4400
            12  C1a C    28.8400  -22.5400
            13  C1a C    31.2200  -21.1400
BOND        12
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1 #Down
            10    9  11 1
            11    9  12 1 #Down
            12   11  13 1
///
ENTRY       D08983                      Drug
NAME        Regrelor disodium (USAN)
FORMULA     C22H23N6O8P. 2Na
EXACT_MASS  576.111
MOL_WEIGHT  576.4067
CLASS       Blood modifier agent
             DG01809  P2Y12 receptor antagonist
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
COMMENT     prevent of thrombosis and resulting complications
TARGET      P2RY12 [HSA:64805] [KO:K04298]
DBLINKS     CAS: 676251-22-2
            PubChem: 96025666
            LigandBox: D08983
ATOM        39
            1   C1y C    18.9700  -13.2300
            2   C1y C    18.9700  -14.6300
            3   C1y C    17.6400  -15.0500
            4   O2x O    16.8000  -13.9300
            5   C1y C    17.6400  -12.8100
            6   O2x O    20.3000  -12.8100
            7   C1y C    21.1400  -13.9300
            8   O2x O    20.3000  -15.0500
            9   N4y N    17.2200  -16.3800
            10  C1b C    17.2200  -11.4800
            11  C8x C    17.9900  -17.5000
            12  N5x N    17.2200  -18.6900
            13  C8y C    15.8900  -18.2700
            14  C8y C    15.8900  -16.8000
            15  C8y C    14.6300  -18.9700
            16  N5x N    13.4400  -18.2700
            17  C8x C    13.4400  -16.8000
            18  N5x N    14.6300  -16.1000
            19  N1b N    14.6300  -20.3000
            20  C5a C    13.4400  -21.0000
            21  N1b N    12.1800  -20.3000
            22  O5a O    13.4400  -22.4000
            23  C1b C    10.9900  -21.0000
            24  C1a C     9.8000  -20.3000
            25  C2b C    22.5400  -13.9300
            26  C2b C    23.2400  -12.7400
            27  C8y C    24.6400  -12.7400
            28  C8x C    25.3400  -11.5500
            29  C8x C    26.7400  -11.5500
            30  C8x C    27.4400  -12.7400
            31  C8x C    26.7400  -13.9300
            32  C8x C    25.3400  -13.9300
            33  O2b O    15.8200  -11.2000
            34  P1b P    14.8400  -12.2500
            35  O1c O    13.7200  -13.3700 #-
            36  O1c O    15.8900  -13.2300
            37  O1c O    13.8600  -11.2700 #-
            38  Z   Na   11.3400  -11.2700 #+
            39  Z   Na   11.4100  -13.3700 #+
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    3   9 1 #Down
            11    5  10 1 #Down
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   13  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   14  18 2
            22   15  19 1
            23   19  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28    7  25 1 #Down
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   10  33 1
            38   33  34 1
            39   34  35 1
            40   34  36 2
            41   34  37 1
///
ENTRY       D08984                      Drug
NAME        Reparixin (USAN/INN)
FORMULA     C14H21NO3S
EXACT_MASS  283.1242
MOL_WEIGHT  283.3864
EFFICACY    Antihypertensive
COMMENT     Prevention of delayed graft function in solid organ transplant [CXCL inhibitor]
TARGET      CXCR1 (IL8RA, CD181) [HSA:3577] [KO:K04175]
            CXCR2 (IL8RB, CD182) [HSA:3579] [KO:K05050]
DBLINKS     CAS: 266359-83-5
            PubChem: 96025667
            ChEBI: 177765
            LigandBox: D08984
ATOM        19
            1   C8y C    16.3800  -19.1800
            2   C8x C    16.3800  -20.5800
            3   C8x C    17.5924  -21.2800
            4   C8y C    18.8049  -20.5800
            5   C8x C    18.8049  -19.1800
            6   C8x C    17.5924  -18.4800
            7   C1c C    15.1676  -18.4800
            8   C5a C    13.9721  -19.1704
            9   N1b N    12.7847  -18.4849
            10  O5a O    13.9720  -20.5797
            11  S4a S    11.5935  -19.1729
            12  C1a C    10.4040  -18.4862
            13  C1b C    20.0360  -21.2910
            14  C1c C    21.2412  -20.5953
            15  C1a C    22.4235  -21.2781
            16  C1a C    21.2416  -19.1804
            17  C1a C    15.1675  -17.0802
            18  O3c O    10.6035  -20.1629
            19  O3c O    12.2935  -20.3853
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
            17    7  17 1 #Down
            18   11  18 2
            19   11  19 2
///
ENTRY       D08985                      Drug
NAME        Reslizumab (USAN);
            Cinqaero (TN);
            Cinqair (TN)
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: R03DX08
            Product: D08985<US>
EFFICACY    Antiasthmatic, Anti-IL-5 antibody
  DISEASE   Asthma, eosinophilic phenotype [DS:H00079]
COMMENT     Monoclonal antibody
TARGET      IL5 [HSA:3567] [KO:K05428]
DBLINKS     CAS: 241473-69-8
            PubChem: 96025668
///
ENTRY       D08986                      Drug
NAME        Retosiban (USAN)
FORMULA     C27H34N4O5
EXACT_MASS  494.2529
MOL_WEIGHT  494.5827
EFFICACY    Tocolytic, Oxytocin receptor antagonist
COMMENT     for delaying preterm birth
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 820957-38-8
            PubChem: 96025669
            ChEBI: 188651
            PDB-CCD: NU2
            LigandBox: D08986
ATOM        36
            1   N1x N    25.1966  -13.8565
            2   C1y C    25.1966  -15.2562
            3   C5x C    26.4087  -15.9560
            4   N1y N    27.6210  -15.2562
            5   C1y C    27.6210  -13.8565
            6   C5x C    26.4087  -13.1566
            7   O5x O    26.4087  -11.7571
            8   O5x O    26.4087  -17.3555
            9   C1y C    23.9844  -15.9560
            10  C1x C    22.7245  -15.3950
            11  C8y C    21.8016  -16.4198
            12  C8y C    22.4910  -17.6143
            13  C1x C    23.8401  -17.3277
            14  C8x C    20.4019  -16.4196
            15  C8x C    19.7018  -17.6318
            16  C8x C    20.3914  -18.8262
            17  C8x C    21.7911  -18.8264
            18  C1c C    28.8518  -15.9670
            19  C5a C    30.0567  -15.2715
            20  C8y C    28.8515  -17.3556
            21  N5x N    27.7087  -18.1857
            22  C8y C    28.1449  -19.5291
            23  O2x O    29.5574  -19.5293
            24  C8x C    29.9940  -18.1861
            25  C1a C    27.3208  -20.6631
            26  C1c C    28.6106  -12.8668
            27  C1b C    29.9794  -13.2334
            28  C1a C    30.9602  -12.2521
            29  C1a C    28.6019  -11.3879
            30  O5a O    30.0572  -13.8569
            31  N1y N    31.2387  -15.9543
            32  C1x C    31.2384  -17.3555
            33  C1x C    32.4504  -18.0557
            34  O2x O    33.6628  -17.3561
            35  C1x C    33.6631  -15.9548
            36  C1x C    32.4510  -15.2547
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     2   9 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 1 #Up
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   20  24 2
            28   22  25 1
            29    5  26 1
            30   26  27 1
            31   27  28 1
            32   26  29 1 #Up
            33   19  30 2
            34   19  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1
///
ENTRY       D08987                      Drug
NAME        Rivanicline galactarate (USAN)
FORMULA     (C10H14N2)2. C6H10O8
EXACT_MASS  534.269
MOL_WEIGHT  534.6019
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
EFFICACY    Anti-inflammatory, Nicotinic acetylcholine receptor partial agonist
COMMENT     Treatment of ulcerative colitis
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 675132-86-2
            PubChem: 96025670
            LigandBox: D08987
ATOM        38
            1   O6a O    33.9422  -14.2062
            2   C6a C    32.7524  -14.9060
            3   C1c C    31.4927  -14.2062
            4   O6a O    32.7524  -16.3057
            5   C1c C    30.3030  -14.9060
            6   O1a O    31.4927  -12.8065
            7   C1c C    29.1132  -14.2062
            8   O1a O    30.3030  -16.3057
            9   C1c C    27.8535  -14.9060
            10  O1a O    29.1132  -12.8065
            11  C6a C    26.6638  -14.2062
            12  O1a O    27.8535  -16.3057
            13  O6a O    25.4740  -14.9060
            14  O6a O    26.6638  -12.8065
            15  N5x N    11.5471  -14.8360
            16  C8x C    11.5471  -16.2357
            17  C8x C    12.7592  -16.9356
            18  C8x C    13.9715  -16.2357
            19  C8y C    13.9715  -14.8360
            20  C8x C    12.7592  -14.1362
            21  C2b C    15.2087  -14.1362
            22  C2b C    16.4209  -14.8360
            23  C1b C    17.6331  -14.1362
            24  C1b C    18.8452  -14.8360
            25  N1b N    20.0574  -14.1362
            26  C1a C    21.2696  -14.8360
            27  N5x N    11.5471  -14.8360
            28  C8x C    11.5471  -16.2357
            29  C8x C    12.7592  -16.9356
            30  C8x C    13.9715  -16.2357
            31  C8y C    13.9715  -14.8360
            32  C8x C    12.7592  -14.1362
            33  C2b C    15.2087  -14.1362
            34  C2b C    16.4209  -14.8360
            35  C1b C    17.6331  -14.1362
            36  C1b C    18.8452  -14.8360
            37  N1b N    20.0574  -14.1362
            38  C1a C    21.2696  -14.8360
BOND        37
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     5   8 1 #Up
            8     7   9 1
            9     7  10 1 #Down
            10    9  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 2
            14   15  16 2
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   19  20 2
            19   15  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   27  32 1
            32   31  33 1
            33   33  34 2
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
BRACKET     1    10.8500  -17.7100   10.8500  -12.2500
            1    23.0300  -12.2500   23.0300  -17.7100
            1  2
  ORIGINAL  1   15  16  17  18  19  20  21  22  23  24  25  26
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38
///
ENTRY       D08988                      Drug
NAME        Rolapitant hydrochloride (USAN);
            Varubi (TN)
FORMULA     C25H26F6N2O2. HCl. H2O
EXACT_MASS  554.1771
MOL_WEIGHT  554.9528
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: A04AD14
            Chemical structure group: DG01868
            Product (DG01868): D08988<US>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Prevention of nausea and vomiting
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 914462-92-3
            PubChem: 96025671
            ChEBI: 90911
            LigandBox: D08988
ATOM        37
            1   C8x C    21.5600  -22.5400
            2   C8y C    21.5600  -21.1400
            3   C8x C    22.7500  -20.4400
            4   C8y C    23.9400  -21.1400
            5   C8x C    23.9400  -22.5400
            6   C8y C    22.7500  -23.2400
            7   C1d C    22.7500  -24.6400
            8   X   F    22.7500  -26.0400
            9   X   F    21.3500  -24.6400
            10  X   F    24.0800  -24.6400
            11  C1d C    25.2000  -20.4400
            12  X   F    26.3900  -19.7400
            13  X   F    24.5000  -19.2500
            14  X   F    25.9000  -21.7000
            15  C1c C    20.3000  -20.4400
            16  O2a O    19.1100  -21.1400
            17  C1b C    17.9200  -20.4400
            18  C1z C    16.6600  -21.1400
            19  C8y C    15.4700  -20.4400
            20  N1x N    17.9200  -21.9100
            21  C1x C    17.9200  -23.3100
            22  C1z C    16.7300  -24.0100
            23  C1x C    15.4700  -23.2400
            24  C1x C    15.4700  -21.8400
            25  C1x C    17.8500  -24.7800
            26  C1x C    17.4300  -26.1100
            27  C5x C    16.0300  -26.1100
            28  N1x N    15.5400  -24.7800
            29  O5x O    15.1900  -27.2300
            30  C8x C    14.2100  -21.2100
            31  C8x C    13.0200  -20.5100
            32  C8x C    13.0200  -19.1100
            33  C8x C    14.2800  -18.4100
            34  C8x C    15.4700  -19.1100
            35  C1a C    20.3000  -19.1100
            36  X   Cl   30.5900  -23.2400
            37  O0  O    34.1600  -23.3100
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   18  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   22  28 1
            31   27  29 2
            32   19  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   19  34 1
            38   15  35 1 #Down
///
ENTRY       D08989                      Drug
NAME        Rolofylline (USAN)
FORMULA     C20H28N4O2
EXACT_MASS  356.2212
MOL_WEIGHT  356.4619
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01614  Xanthine-type vasodilator
EFFICACY    Diuretic, Adenosine A1 receptor antagonist
COMMENT     Treatment of heart of failure in patients with renal impairment undergoing diuresis
TARGET      ADORA1 [HSA:134] [KO:K04265]
INTERACTION  
DBLINKS     CAS: 136199-02-5
            PubChem: 96025672
            ChEBI: 177647
            LigandBox: D08989
            NIKKAJI: J467.480D
ATOM        26
            1   C1y C    21.0111  -14.8084
            2   C1x C    22.8274  -16.2056
            3   C1z C    23.5958  -14.9482
            4   C1x C    20.2427  -16.0659
            5   C1y C    21.6398  -15.6468
            6   C1x C    22.2685  -15.2975
            7   C1x C    21.6398  -14.1098
            8   C1y C    22.2685  -12.9921
            9   C1x C    21.0111  -13.4112
            10  C8y C    27.1586  -14.2495
            11  C8y C    27.1586  -15.6468
            12  N4y N    28.3685  -16.3453
            13  C8y C    29.5785  -15.6468
            14  N4y N    29.5785  -14.2495
            15  C8y C    28.3685  -13.5509
            16  N4x N    25.8298  -13.8178
            17  C8y C    25.0086  -14.9482
            18  N5x N    25.8298  -16.0785
            19  O5x O    28.3685  -12.1540
            20  O5x O    30.8071  -16.3563
            21  C1b C    30.8071  -13.5400
            22  C1b C    32.0099  -14.2342
            23  C1a C    33.1898  -13.5528
            24  C1b C    28.3685  -17.7423
            25  C1b C    27.1418  -18.4507
            26  C1a C    27.1418  -19.8479
BOND        30
            1     1   4 1
            2     4   5 1
            3     1   6 1
            4     5   2 1
            5     5   7 1
            6     1   9 1
            7     8   9 1
            8     2   3 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   10  16 1
            16   16  17 1
            17   17  18 2
            18   11  18 1
            19   15  19 2
            20   13  20 2
            21   14  21 1
            22   21  22 1
            23   22  23 1
            24   12  24 1
            25   24  25 1
            26   25  26 1
            27    3  17 1
            28    8   7 1
            29    6   3 1
            30    8   3 1
///
ENTRY       D08990                      Drug
NAME        Romiplostim (USAN/INN);
            Romiplostim (genetical recombination) (JAN);
            Nplate (TN);
            Romiplate (TN)
FORMULA     C1317H2043N361O395S9
EXACT_MASS  29523.8362
MOL_WEIGHT  29542.08
REMARK      Therapeutic category: 3999
            ATC code: B02BX04
            Product: D08990<JP/US>
EFFICACY    Antithrombocytopenia, Thrombopoietin receptor agonist
  DISEASE   Chronic immune thrombocytopenia [DS:H01240]
COMMENT     Fusion protein (Thrombopoietin-binding peptide fused to Fc of human IgG1)
            Treatment of immune thrombocytopenic purpura (ITP)
TARGET      MPL (TPOR, CD110) [HSA:4352] [KO:K05082]
DBLINKS     CAS: 267639-76-9
            PubChem: 96025673
///
ENTRY       D08991                      Drug
NAME        Ronacaleret hydrochloride (USAN)
FORMULA     C25H31F2NO4. HCl
EXACT_MASS  483.1988
MOL_WEIGHT  483.9757
EFFICACY    Osteoporosis agent, Calcium-sensing receptor antagonist
COMMENT     Treatment of osteoporosis
TARGET      CASR [HSA:846] [KO:K04612]
DBLINKS     CAS: 702686-96-2
            PubChem: 96025674
            LigandBox: D08991
ATOM        33
            1   C8x C    12.9500  -16.2400
            2   C8x C    12.9500  -17.6400
            3   C8x C    14.1624  -18.3400
            4   C8y C    15.3749  -17.6400
            5   C8y C    15.3749  -16.2400
            6   C8x C    14.1624  -15.5400
            7   C1x C    16.7064  -18.0726
            8   C1y C    17.5293  -16.9400
            9   C1x C    16.7064  -15.8074
            10  C1b C    18.7124  -17.6400
            11  C1d C    19.9249  -16.9400
            12  N1b N    21.1373  -17.6400
            13  C1b C    22.3497  -16.9400
            14  C1c C    23.5622  -17.6400
            15  C1b C    24.7746  -16.9400
            16  O2a O    25.9870  -17.6400
            17  C8y C    27.1995  -16.9400
            18  C8x C    28.4346  -17.6534
            19  C8y C    29.6472  -16.9537
            20  C8x C    29.6475  -15.5537
            21  C8y C    28.4124  -14.8402
            22  C8y C    27.1998  -15.5400
            23  C1b C    30.8777  -17.6650
            24  C1b C    32.0954  -16.9629
            25  C6a C    33.3228  -17.6730
            26  O6a O    34.5479  -16.9675
            27  O6a O    33.3213  -19.0400
            28  O1a O    23.5622  -19.0397
            29  C1a C    20.6249  -15.7276
            30  C1a C    19.2249  -15.7276
            31  X   F    28.4126  -13.4400
            32  X   F    26.0104  -14.8526
            33  X   Cl   37.4500  -16.8700
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   14  28 1 #Down
            31   11  29 1
            32   11  30 1
            33   21  31 1
            34   22  32 1
///
ENTRY       D08992                      Drug
NAME        Ropidoxuridine (INN/USAN)
FORMULA     C9H11IN2O4
EXACT_MASS  337.9764
MOL_WEIGHT  338.0991
EFFICACY    Antineoplastic, Antimetabolite
DBLINKS     CAS: 93265-81-7
            PubChem: 96025675
            LigandBox: D08992
ATOM        16
            1   C1y C    18.9755  -16.5933
            2   N4y N    20.3063  -16.1719
            3   O2x O    17.7852  -15.7531
            4   C1x C    18.5554  -17.9236
            5   C8y C    21.4691  -16.9265
            6   C8x C    20.3032  -14.8125
            7   C1y C    16.6650  -16.5933
            8   C1y C    17.0851  -17.9236
            9   N5x N    22.7527  -16.2387
            10  O5x O    21.4722  -18.2860
            11  C8y C    21.5169  -14.1246
            12  C1b C    15.3347  -16.1732
            13  O1a O    16.6650  -19.2538
            14  C8x C    22.7482  -14.8647
            15  O1a O    14.2845  -17.0834
            16  X   I    21.4648  -12.7244
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   12  15 1
            15    7   8 1
            16   11  14 1
            17   11  16 1
///
ENTRY       D08993                      Drug
NAME        Rovelizumab (USAN/INN)
EFFICACY    Anti-ischemic, Immunosuppressant, Anti-CD11/CD18 antibody
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      ITGAL (CD11A) [HSA:3683] [KO:K05718]
            ITGAM (CD11B) [HSA:3684] [KO:K06461]
            ITGB2 (CD18) [HSA:3689] [KO:K06464]
DBLINKS     CAS: 197099-66-4
            PubChem: 96025676
///
ENTRY       D08994                      Drug
NAME        Salclobuzate sodium (USAN)
FORMULA     C11H11ClNO4. Na
EXACT_MASS  279.0274
MOL_WEIGHT  279.6521
EFFICACY    Oral absorption promoter
DBLINKS     CAS: 387825-07-2
            PubChem: 96025677
            LigandBox: D08994
ATOM        18
            1   C8y C    21.8573  -15.3124
            2   C8y C    23.0512  -16.0147
            3   C8x C    20.6634  -16.0147
            4   O1a O    21.8573  -13.9079
            5   C8x C    23.0512  -17.4193
            6   C8y C    20.6634  -17.4193
            7   C8x C    21.8573  -18.1216
            8   X   Cl   19.3992  -18.1216
            9   C5a C    24.2704  -15.3174
            10  N1b N    25.4627  -16.0124
            11  O5a O    24.2763  -13.9082
            12  C1b C    26.6553  -15.3124
            13  C1b C    27.8718  -16.0147
            14  C1b C    29.0881  -15.3124
            15  C6a C    30.3045  -16.0147
            16  O6a O    31.5210  -15.3124 #-
            17  O6a O    30.3045  -17.4192
            18  Z   Na   34.0069  -15.3827 #+
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   8 1
            8     6   7 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
///
ENTRY       D08995                      Drug
NAME        Salirasib (INN/USAN)
FORMULA     C22H30O2S
EXACT_MASS  358.1967
MOL_WEIGHT  358.5374
EFFICACY    Antineoplastic
COMMENT     Treatment of neoplasms
DBLINKS     CAS: 162520-00-5
            PubChem: 96025678
            ChEBI: 177460
            LigandBox: D08995
            NIKKAJI: J653.317E
ATOM        25
            1   C8y C    24.8500  -16.6600
            2   C8y C    24.8500  -15.2600
            3   S2a S    26.1100  -17.3600
            4   C8x C    23.6600  -17.3600
            5   C8x C    23.6600  -14.5600
            6   C6a C    26.1100  -14.5600
            7   C1b C    27.3000  -16.6600
            8   C8x C    22.4000  -16.6600
            9   C8x C    22.4000  -15.2600
            10  O6a O    27.3000  -15.2600
            11  O6a O    26.1100  -13.2300
            12  C2b C    28.4900  -17.3600
            13  C2c C    29.7500  -16.6600
            14  C1b C    30.9624  -17.3600
            15  C1b C    32.1749  -16.6600
            16  C2b C    33.3873  -17.3600
            17  C2c C    34.5997  -16.6600
            18  C1b C    35.8122  -17.3600
            19  C1b C    37.0246  -16.6600
            20  C2b C    38.2370  -17.3600
            21  C2c C    39.4495  -16.6600
            22  C1a C    40.6619  -17.3600
            23  C1a C    29.7616  -15.2600
            24  C1a C    34.5997  -15.2601
            25  C1a C    39.4495  -15.2603
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 2
            13    8   9 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   13  23 1
            24   17  24 1
            25   21  25 1
///
ENTRY       D08996                      Drug
NAME        Saxagliptin (USAN/INN)
FORMULA     C18H25N3O2
EXACT_MASS  315.1947
MOL_WEIGHT  315.41
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: A10BH03
            Chemical structure group: DG00119
            Product (DG00119): D09753<JP> D10262<US>
            Product (mixture): D10263<US> D10826<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of Type II diabetes mellitus and metabolic syndrome
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 361442-04-8
            PubChem: 96025679
            ChEBI: 71272
            LigandBox: D08996
ATOM        23
            1   C1z C    23.5200  -27.9300
            2   C1x C    22.8200  -29.3300
            3   C1y C    22.8200  -30.5900
            4   C1y C    22.3300  -29.8900
            5   C1z C    24.6400  -29.8900
            6   C1x C    21.2800  -31.0100
            7   C1x C    23.9400  -31.5700
            8   C1x C    22.3300  -28.5600
            9   C1x C    23.5200  -30.5200
            10  C1x C    24.6400  -28.5600
            11  C1c C    23.5200  -26.5300
            12  C5a C    24.7100  -25.8300
            13  N1a N    22.3300  -25.8300
            14  N1y N    25.9000  -26.5300
            15  O5a O    24.7100  -24.4300
            16  C1y C    26.3900  -27.8600
            17  C1y C    27.7900  -27.8600
            18  C1x C    28.2100  -26.4600
            19  C1y C    27.0200  -25.6900
            20  C3b C    27.0200  -24.2900
            21  N3a N    27.0200  -22.8900
            22  O1a O    26.0400  -29.8900
            23  C1x C    27.0900  -29.0500
BOND        27
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13    1  11 1
            14   11  12 1
            15   11  13 1 #Down
            16   12  14 1
            17   12  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   14  19 1
            23   19  20 1 #Down
            24   20  21 3
            25    5  22 1
            26   17  23 1
            27   23  16 1
///
ENTRY       D08997                      Drug
NAME        Sinecatechins (USAN);
            Veregen (TN)
  ABBR      SINE
SOURCE      Camellia sinensis [TAX:4442]
REMARK      ATC code: D06BB12
            Product: D08997<US>
EFFICACY    Antiviral
  DISEASE   Condylomata acuminata [DS:H01418]
COMMENT     Flavonoid
            Treatment of external genital and perianal warts
DBLINKS     CAS: 811420-59-4
            PubChem: 96025680
///
ENTRY       D08998                      Drug
NAME        Sodium butyrate (USP)
FORMULA     C4H7O2. Na
EXACT_MASS  110.0344
MOL_WEIGHT  110.0869
EFFICACY    Food additive (veterinary)
DBLINKS     CAS: 156-54-7
            PubChem: 96025681
            ChEBI: 64103
            LigandBox: D08998
            NIKKAJI: J21.150H
ATOM        7
            1   C1b C    27.3000  -17.0800
            2   C6a C    28.4900  -16.3800
            3   C1b C    26.1100  -16.3800
            4   O6a O    29.7500  -17.0800 #-
            5   O6a O    28.4900  -14.9800
            6   C1a C    24.8500  -17.0800
            7   Z   Na   32.6900  -17.0800 #+
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       D08999                      Drug
NAME        Sodium caprylate (NF)
FORMULA     C8H15O2. Na
EXACT_MASS  166.097
MOL_WEIGHT  166.1933
EFFICACY    Pharmaceutic aid (stabilizing)
DBLINKS     CAS: 1984-06-1
            PubChem: 96025682
            LigandBox: D08999
            NIKKAJI: J43.159A
ATOM        11
            1   C1b C    25.2700  -17.0800
            2   C6a C    26.3900  -16.4500
            3   C1b C    24.0800  -16.4500
            4   O6a O    27.6500  -17.0800 #-
            5   O6a O    26.3900  -15.0500
            6   C1b C    22.8200  -17.0800
            7   C1b C    21.6076  -16.3800
            8   C1b C    20.3951  -17.0800
            9   C1b C    19.1827  -16.3800
            10  C1a C    17.9703  -17.0800
            11  Z   Na   30.5900  -17.0800 #+
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       D09000                      Drug
NAME        Sodium phosphate, tribasic (NF)
FORMULA     PO4. 3Na
EXACT_MASS  163.9227
MOL_WEIGHT  163.9407
REMARK      ATC code: A06AD17 A06AG01 B05XA09 V03AG05
            Chemical structure group: DG00077
EFFICACY    Laxative
DBLINKS     CAS: 7601-54-9
            PubChem: 96025683
            LigandBox: D09000
            NIKKAJI: J3.742G
ATOM        8
            1   P1b P    25.6200  -16.0300
            2   O1c O    25.6200  -14.6300
            3   O1c O    25.6200  -17.4300 #-
            4   O1c O    27.0900  -16.0300 #-
            5   O1c O    24.2900  -16.0300 #-
            6   Z   Na   29.0500  -16.0300 #+
            7   Z   Na   25.2000  -19.1800 #+
            8   Z   Na   21.9100  -16.1000 #+
BOND        4
            1     1   3 1
            2     1   4 1
            3     1   5 1
            4     1   2 2
///
ENTRY       D09001                      Drug
NAME        Sodium sulfide (USP);
            Sodium sulfide nonahydrate
FORMULA     Na2S. 9H2O
EXACT_MASS  240.0467
MOL_WEIGHT  240.1821
EFFICACY    Caustic
DBLINKS     CAS: 1313-84-4
            PubChem: 96025684
            ChEBI: 76209
            NIKKAJI: J138.806A
ATOM        12
            1   O0  O    18.6900  -17.2900
            2   S2a S    12.8800  -16.7300
            3   Z   Na   14.2324  -17.5700
            4   Z   Na   11.2476  -17.7800
            5   O0  O    18.6900  -17.2900
            6   O0  O    18.6900  -17.2900
            7   O0  O    18.6900  -17.2900
            8   O0  O    18.6900  -17.2900
            9   O0  O    18.6900  -17.2900
            10  O0  O    18.6900  -17.2900
            11  O0  O    18.6900  -17.2900
            12  O0  O    18.6900  -17.2900
BOND        2
            1     2   3 1
            2     2   4 1
BRACKET     1    16.6600  -17.9900   16.6600  -16.5200
            1    19.1800  -16.5200   19.1800  -17.9900
            1  9
  ORIGINAL  1    1
  REPEAT    1    5   6   7   8   9  10  11  12
///
ENTRY       D09002                      Drug
NAME        Dried sodium sulfite (JP18);
            Sodium sulfite (NF)
FORMULA     SO3. 2Na
EXACT_MASS  125.9364
MOL_WEIGHT  126.0427
EFFICACY    Antioxidant
DBLINKS     CAS: 7757-83-7
            PubChem: 96025685
            ChEBI: 86477
            LigandBox: D09002
            NIKKAJI: J3.108I
ATOM        6
            1   S4a S    27.7900  -16.7300
            2   O1d O    27.7900  -15.3300
            3   O1d O    29.1900  -16.7300 #-
            4   O1d O    26.3900  -16.7300 #-
            5   Z   Na   24.2200  -16.6600 #+
            6   Z   Na   31.1500  -16.7300 #+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       D09003                      Drug
NAME        Sonedenoson (USAN)
FORMULA     C18H20ClN5O5
EXACT_MASS  421.1153
MOL_WEIGHT  421.8349
EFFICACY    Wound healing, Adenosine A2a receptor agonist
COMMENT     Adenosine derivative
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 131865-88-8
            PubChem: 96025686
            LigandBox: D09003
ATOM        29
            1   C1y C    24.1500  -13.3700
            2   O2x O    22.9600  -12.5300
            3   C1y C    21.8400  -13.3700
            4   C1y C    22.3300  -14.7000
            5   C1y C    23.7300  -14.7000
            6   C8y C    26.5300  -14.0000
            7   N5x N    26.5300  -15.4000
            8   C8y C    27.7900  -16.1000
            9   N5x N    28.9800  -15.4000
            10  C8y C    28.9800  -14.0000
            11  C8y C    27.7900  -13.3000
            12  N5x N    27.5100  -11.9700
            13  C8x C    26.1100  -11.8300
            14  N4y N    25.5500  -13.0900
            15  N1a N    30.2400  -13.3000
            16  C1b C    20.5100  -13.0200
            17  O1a O    21.4900  -15.8900
            18  O1a O    24.5700  -15.8200
            19  O1a O    19.5300  -13.9300
            20  O2a O    27.8072  -17.4999
            21  C1b C    29.0151  -18.1776
            22  C1b C    30.2342  -17.4532
            23  C8y C    31.4498  -18.1346
            24  C8x C    31.4674  -19.5295
            25  C8x C    32.6885  -20.2142
            26  C8y C    33.8920  -19.4989
            27  C8x C    33.8744  -18.1040
            28  C8x C    32.6533  -17.4194
            29  X   Cl   35.1170  -20.1856
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    6  14 1
            16   10  15 1
            17    1  14 1 #Up
            18    3  16 1 #Up
            19    4  17 1 #Down
            20    5  18 1 #Down
            21   16  19 1
            22    8  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
///
ENTRY       D09004                      Drug
NAME        Soybean oil, hydrogenated (NF)
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     CAS: 8016-70-4
            PubChem: 96025687
///
ENTRY       D09005            Crude     Drug
NAME        Storax (USP)
SOURCE      Liquidambar orientalis [TAX:63360], Liquidambar styraciflua [TAX:4400]
EFFICACY    Pharmaceutic aid (flavor)
COMMENT     resin
DBLINKS     CAS: 8046-19-3
            PubChem: 96025688
///
ENTRY       D09006            Crude     Drug
NAME        Sunflower oil (NF)
SOURCE      Helianthus annuus [TAX:4232]
EFFICACY    Emollient
DBLINKS     CAS: 8001-21-6
            PubChem: 96025689
///
ENTRY       D09007                      Drug
NAME        Tagatose (NF)
FORMULA     C6H12O6
EXACT_MASS  180.0634
MOL_WEIGHT  180.1559
EFFICACY    Pharmaceutic aid (sweetener)
DBLINKS     CAS: 87-81-0
            PubChem: 96025690
            PDB-CCD: TAG
            LigandBox: D09007
            NIKKAJI: J9.874D
ATOM        12
            1   O1a O    16.5200  -15.6800
            2   C1b C    17.7324  -14.9800
            3   C1c C    18.9449  -15.6800
            4   C1c C    20.1573  -14.9800
            5   C1c C    21.3697  -15.6800
            6   C5a C    22.5822  -14.9800
            7   C1b C    23.7946  -15.6800
            8   O1a O    25.0070  -14.9800
            9   O1a O    18.9449  -17.0798
            10  O1a O    20.1573  -13.5800
            11  O1a O    21.3697  -17.0799
            12  O5a O    22.5822  -13.5803
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1 #Down
            9     4  10 1 #Down
            10    5  11 1 #Up
            11    6  12 2
///
ENTRY       D09008                      Drug
NAME        Talaglumetad hydrochloride (USAN)
FORMULA     C11H16N2O5. HCl
EXACT_MASS  292.0826
MOL_WEIGHT  292.7161
EFFICACY    Antianxiety, Glutamate metabotropic receptor agonist
COMMENT     Treatment of anxiety and stress disorders (metabotropic glutamate (mGlu) agonist)
TARGET      GRM2 [HSA:2912] [KO:K04605]
            GRM3 [HSA:2913] [KO:K04606]
DBLINKS     CAS: 441765-97-5
            PubChem: 96025691
            LigandBox: D09008
ATOM        19
            1   C1y C    23.0668  -17.7924
            2   C1y C    23.0668  -19.1869
            3   C1z C    24.3916  -19.6750
            4   C1x C    25.2283  -18.4897
            5   C1x C    24.3916  -17.3740
            6   C1y C    21.8117  -18.4897
            7   C6a C    20.4869  -18.4897
            8   O6a O    19.7896  -17.3043
            9   O6a O    19.7896  -19.7447
            10  C6a C    25.5770  -20.3723
            11  N1b N    24.3916  -21.0696
            12  O6a O    26.7623  -19.6750
            13  O6a O    25.5770  -21.7668
            14  C5a C    23.1839  -21.7668
            15  C1c C    23.1839  -23.1614
            16  C1a C    21.9931  -23.8491
            17  O5a O    21.9931  -21.0791
            18  N1a N    24.4082  -23.8684
            19  X   Cl   30.3184  -20.2328
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     2   6 1
            8     6   7 1 #Up
            9     7   8 1
            10    7   9 2
            11    3  10 1 #Up
            12    3  11 1 #Down
            13   10  12 1
            14   10  13 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
            19   15  18 1 #Up
///
ENTRY       D09009                      Drug
NAME        Taranabant (USAN/INN)
FORMULA     C27H25ClF3N3O2
EXACT_MASS  515.1587
MOL_WEIGHT  515.9545
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01754  Cannabinoid receptor inverse agonist
EFFICACY    Antiobesity, Cannabinoid receptor inverse agonist
COMMENT     Treatment of obesity
TARGET      CNR1 [HSA:1268] [KO:K04277]
INTERACTION  
DBLINKS     CAS: 701977-09-5
            PubChem: 96025692
            ChEBI: 177607
            PDB-CCD: 7DY
            LigandBox: D09009
ATOM        36
            1   C8y C    24.0591  -12.3529
            2   C8x C    24.0591  -13.7563
            3   C8y C    25.2744  -14.4580
            4   C8x C    26.4899  -13.7563
            5   C8x C    26.4899  -12.3529
            6   C8x C    25.2744  -11.6512
            7   C1c C    25.2744  -15.8612
            8   C1c C    24.0422  -16.5729
            9   C1b C    26.4729  -16.5533
            10  C8y C    27.6630  -15.8662
            11  C8x C    28.8573  -16.5559
            12  C8x C    30.0727  -15.8543
            13  C8y C    30.0728  -14.4509
            14  C8x C    28.8785  -13.7613
            15  C8x C    27.6631  -14.4628
            16  N1b N    22.8353  -15.8761
            17  C5a C    21.6495  -16.5608
            18  C1a C    24.0424  -17.9664
            19  C1d C    20.4530  -15.8700
            20  O5a O    21.6494  -17.9663
            21  O2a O    19.2376  -15.1683
            22  C1a C    21.1650  -14.6364
            23  C1a C    19.7622  -17.0672
            24  C8y C    18.0109  -15.8768
            25  N5x N    16.7992  -15.1773
            26  C8x C    15.5839  -15.8790
            27  C8y C    15.5840  -17.2824
            28  C8x C    16.7957  -17.9820
            29  C8x C    18.0110  -17.2802
            30  C1d C    14.3685  -17.9841
            31  X   F    13.1532  -18.6858
            32  X   F    15.1411  -19.1428
            33  X   F    13.5841  -16.8076
            34  C3b C    22.8437  -11.6512
            35  X   Cl   31.3006  -13.7419
            36  N3a N    21.6283  -10.9495
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   3 1 #Down
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    8  16 1
            18   16  17 1
            19    8  18 1 #Down
            20   17  19 1
            21   17  20 2
            22   19  21 1
            23   19  22 1
            24   19  23 1
            25   21  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
            36    1  34 1
            37   13  35 1
            38   34  36 3
///
ENTRY       D09010                      Drug
NAME        Tarenflurbil (USAN/INN);
            R-Flurbiprofen
FORMULA     C15H13FO2
EXACT_MASS  244.09
MOL_WEIGHT  244.2609
EFFICACY    Dementia therapeutic agent, gamma-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 51543-40-9
            PubChem: 96025693
            PDB-CCD: FLR
            LigandBox: D09010
            NIKKAJI: J261.753F
ATOM        18
            1   C8x C    16.1000  -15.8900
            2   C8x C    16.1000  -17.2900
            3   C8x C    17.3124  -17.9900
            4   C8x C    18.5249  -17.2900
            5   C8y C    18.5249  -15.8900
            6   C8x C    17.3124  -15.1900
            7   C8y C    19.7560  -15.1790
            8   C8y C    20.9612  -15.8747
            9   C8x C    22.1735  -15.1746
            10  C8y C    22.1735  -13.7746
            11  C8x C    20.9683  -13.0789
            12  C8x C    19.7559  -13.7790
            13  C1c C    23.3914  -13.0712
            14  C6a C    24.6034  -13.7707
            15  O6a O    25.7823  -13.0898
            16  O6a O    24.6040  -15.1896
            17  C1a C    23.3911  -11.6900
            18  X   F    20.9616  -17.2896
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   13  17 1 #Up
            19    8  18 1
///
ENTRY       D09011                      Drug
NAME        Technetium Tc 99m nofetumomab merpentan (USP/INN)
EFFICACY    Diagnostic, Radioactive agent
COMMENT     Antibody-drug conjugate
DBLINKS     CAS: 165942-79-0
            PubChem: 96025694
///
ENTRY       D09012                      Drug
NAME        Telaprevir (JAN/USAN/INN);
            Incivek (TN);
            Incivo (TN)
  ABBR      TVR
FORMULA     C36H53N7O6
EXACT_MASS  679.4057
MOL_WEIGHT  679.8493
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG01915  CYP3A5 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02865  SLCO1B1 inhibitor
REMARK      ATC code: J05AP02
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
            Transporter inhibition: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
DBLINKS     CAS: 402957-28-2
            PubChem: 96025695
            ChEBI: 68595
            LigandBox: D09012
ATOM        49
            1   N1b N     7.1400  -23.8700
            2   C5a C     5.9500  -23.1700
            3   C8y C     4.7600  -23.8000
            4   C1c C     8.4000  -23.1000
            5   C1y C    12.5300  -19.4600
            6   C1x C    12.1100  -20.8600
            7   N1y N    13.3000  -21.6300
            8   C1y C    14.4200  -20.7900
            9   C1y C    13.9300  -19.4600
            10  C5a C    13.3000  -23.1000
            11  O5a O    14.4900  -23.7300
            12  C1c C    12.0400  -23.8000
            13  N1b N    10.8500  -23.1000
            14  C5a C     9.5900  -23.8700
            15  C1d C    12.1100  -25.1300
            16  C1a C    12.1100  -26.6700
            17  O5a O     9.5900  -25.2000
            18  C1a C    10.8500  -25.8300
            19  C1a C    13.3000  -25.8300
            20  C1x C    14.3500  -18.1300
            21  C1x C    13.2300  -17.2900
            22  C1x C    12.0400  -18.1300
            23  C1y C     8.4000  -21.7000
            24  O5a O     5.9500  -21.7700
            25  C8x C     3.6400  -23.1700
            26  N5x N     2.3800  -23.8000
            27  C8x C     2.3800  -25.2000
            28  C8x C     3.5700  -25.9000
            29  N5x N     4.7600  -25.2000
            30  C1x C     9.5900  -21.0000
            31  C1x C     9.5900  -19.6000
            32  C1x C     8.4000  -18.9000
            33  C1x C     7.2100  -19.6000
            34  C1x C     7.2100  -21.0000
            35  C5a C    15.6100  -21.4900
            36  N1b N    16.8000  -20.7900
            37  O5a O    15.6100  -22.8900
            38  C1c C    17.9900  -21.4900
            39  C5a C    19.1800  -20.7900
            40  C5a C    20.3700  -21.4900
            41  O5a O    19.1800  -19.3900
            42  C1b C    17.9900  -22.8900
            43  C1b C    19.1800  -23.5900
            44  C1a C    19.1800  -24.9900
            45  N1b N    21.5600  -20.7900
            46  O5a O    20.3700  -22.8900
            47  C1y C    22.7500  -21.4900
            48  C1x C    24.1500  -21.4900
            49  C1x C    23.4500  -22.6800
BOND        53
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     5   9 1
            9     7  10 1
            10   10  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 1 #Down
            15   15  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 1
            19    9  20 1
            20   20  21 1
            21   21  22 1
            22    5  22 1
            23    4  14 1
            24    4  23 1 #Up
            25    2  24 2
            26    3  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31    3  29 1
            32   23  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   23  34 1
            38    8  35 1 #Up
            39   35  36 1
            40   35  37 2
            41   36  38 1
            42   38  39 1
            43   39  40 1
            44   39  41 2
            45   38  42 1 #Down
            46   42  43 1
            47   43  44 1
            48   40  45 1
            49   40  46 2
            50   45  47 1
            51   47  48 1
            52   48  49 1
            53   49  47 1
///
ENTRY       D09013                      Drug
NAME        Teplizumab (USAN/INN)
FORMULA     C6462H9938N1738O2022S46
EXACT_MASS  145709.5404
MOL_WEIGHT  145799.4725
SEQUENCE    (Heavy chain)
            QVQLVQSGGG VVQPGRSLRL SCKASGYTFT RYTMHWVRQA PGKGLEWIGY INPSRGYTNY
            NQKVKDRFTI SRDNSKNTAF LQMDSLRPED TGVYFCARYY DDHYCLDYWG QGTPVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPEAAGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCSASSSVS YMNWYQQTPG KAPKRWIYDT SKLASGVPSR
            FSGSGSGTDY TFTISSLQPE DIATYYCQQW SSNPFTFGQG TKLQITRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H146-H202, H263-H323, H369-H427, H228-H'228, H222-L213, L23-L87, L133-L193)
  TYPE      Peptide
EFFICACY    Antidiabetic, Anti-CD3 antibody
COMMENT     Monoclonal antibody
            Type I diabetes
TARGET      CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
DBLINKS     CAS: 876387-05-2
            PubChem: 96025696
///
ENTRY       D09014                      Drug
NAME        Terameprocol (INN/USAN)
FORMULA     C22H30O4
EXACT_MASS  358.2144
MOL_WEIGHT  358.4712
EFFICACY    Antineoplastic
COMMENT     Masoprocol [DR:D04862] derivative
            Treatment of human neoplasms
TARGET      SP1 [HSA:6667] [KO:K04684]
DBLINKS     CAS: 24150-24-1
            PubChem: 96025697
            ChEBI: 177824
            LigandBox: D09014
ATOM        26
            1   C8y C    21.2100  -16.4500
            2   C8y C    21.2100  -17.8500
            3   C8x C    22.4700  -18.5500
            4   C8x C    23.6600  -17.8500
            5   C8y C    23.6600  -16.4500
            6   C8x C    22.4700  -15.7500
            7   C1b C    24.9200  -15.6800
            8   O2a O    20.0200  -18.5500
            9   C1c C    26.1100  -16.3800
            10  C1c C    27.3000  -15.7500
            11  C1b C    28.4900  -16.3800
            12  C1a C    26.1100  -17.8500
            13  O2a O    20.0200  -15.7500
            14  C1a C    27.3000  -14.2800
            15  C8y C    29.6800  -15.7500
            16  C8x C    30.8700  -16.3800
            17  C8y C    32.0600  -15.6800
            18  C8y C    32.0600  -14.2800
            19  C8x C    30.8700  -13.6500
            20  C8x C    29.6800  -14.3500
            21  O2a O    33.3200  -13.5800
            22  O2a O    33.3200  -16.4500
            23  C1a C    18.8019  -16.4401
            24  C1a C    18.8019  -17.8599
            25  C1a C    34.5207  -14.2999
            26  C1a C    34.5495  -15.7805
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1 #Down
            13    1  13 1
            14   10  14 1 #Up
            15   11  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   17  22 1
            24   13  23 1
            25    8  24 1
            26   21  25 1
            27   22  26 1
///
ENTRY       D09015                      Drug
NAME        Tesamorelin acetate (USAN);
            Egrifta (TN)
FORMULA     C221H366N72O67S. (C2H4O2)x
SEQUENCE    C6H9O-Tyr Ala Asp Ala Ile Phe Thr Asn Ser Tyr Arg Lys Leu Gly Gln
            Leu Ser Ala Arg Lys Leu Leu Gln Asp Ile Met Ser Arg Gln Gln Gly
            Glu Ser Asn Gln Glu Arg Gly Ala Arg Ala Arg Leu-NH2
  TYPE      Peptide
REMARK      ATC code: H01AC06
            Chemical structure group: DG00495
            Product (DG00495): D09015<US>
EFFICACY    Growth hormone releasing hormone receptor agonist
COMMENT     growth hormone-releasing hormone (GH-RH) [HSA:2691] [KO:K05260] analog
            For reduction of visceral adipose tissue in patients receiving antiretroviral therapy
TARGET      GHRHR [HSA:2692] [KO:K04584]
DBLINKS     CAS: 901758-09-6
            PubChem: 96025698
///
ENTRY       D09016                      Drug
NAME        Thrombin alfa (USAN/INN)
FORMULA     C1511H2342N418O436S15
EXACT_MASS  33798.975
MOL_WEIGHT  33820.2772
SEQUENCE    (Light chain) TFGSGEADCG LRPLFEKKSL EDKTERELLE SYIDGR
            (Heavy chain) IVEGSDAEIG MSPWQVMLFR KSPQELLCGA SLISDRWVLT
            AAHCLLYPPW DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI
            ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKETWTA NVGKGQPSVL
            QVVNLPIVER PVCKDSTRIR ITDNMFCAGY KPDEGKRGDA CEGDSGGPFV MKSPFNNRWY
            QMGIVSWGEG CDRDGKYGFY THVFRLKKWI QKVIDQFGE
            (Disulfide bridge: L9-H119, H28-H44, H173-H187, H201-H231)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
REMARK      ATC code: B02BC06 B02BD30
            Chemical structure group: DG00169
            Product (DG00169): D00090<JP/US>
EFFICACY    Blood coagulation factor (enzyme), Hemostatic
COMMENT     F2 (thrombin) [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 869858-13-9
            PubChem: 96025699
///
ENTRY       D09017                      Drug
NAME        Ticagrelor (JAN/USAN/INN);
            Brilinta (TN)
FORMULA     C23H28F2N6O4S
EXACT_MASS  522.1861
MOL_WEIGHT  522.568
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
             DG01809  P2Y12 receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 3399
            ATC code: B01AC24
            Product: D09017<JP/US>
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
  DISEASE   Myocardial infarction [DS:H01730]
COMMENT     Prevention of thromboembolic events in patients with acute coronary syndrome
TARGET      P2RY12 [HSA:64805] [KO:K04298]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 274693-27-5
            PubChem: 96025700
            ChEBI: 68558
            PDB-CCD: TIQ
            LigandBox: D09017
ATOM        36
            1   C8y C    16.5612  -16.1984
            2   N5x N    16.5612  -17.6066
            3   C8y C    17.7582  -18.3108
            4   C8y C    19.0256  -17.6066
            5   C8y C    19.0256  -16.1984
            6   N5x N    17.7582  -15.4943
            7   N5x N    20.3634  -18.0291
            8   N5x N    21.1379  -16.9025
            9   N4y N    20.3634  -15.7759
            10  S2a S    15.3642  -15.4943
            11  C1b C    14.1672  -16.1984
            12  C1b C    12.9702  -15.4943
            13  C1a C    11.7732  -16.1984
            14  N1b N    17.7582  -19.7190
            15  C1y C    16.5612  -20.4231
            16  C1y C    15.1529  -20.4231
            17  C1x C    15.8570  -21.6201
            18  C8y C    13.9559  -19.7190
            19  C8x C    13.9559  -18.3108
            20  C8x C    12.7589  -17.6066
            21  C8y C    11.5619  -18.3108
            22  C8y C    11.5619  -19.7190
            23  C8x C    12.7589  -20.4231
            24  X   F    10.3649  -17.6066
            25  X   F    10.3649  -20.4231
            26  C1y C    20.8563  -14.4381
            27  C1x C    22.1941  -14.0156
            28  C1y C    22.1941  -12.6074
            29  C1y C    20.8563  -12.1145
            30  C1y C    20.0113  -13.2411
            31  O1a O    18.6031  -13.2411
            32  O1a O    20.4338  -10.7767
            33  C1b C    25.7851  -11.9033
            34  O1a O    26.9821  -12.6074
            35  C1b C    24.5881  -12.6074
            36  O2a O    23.3911  -11.9033
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  14 1
            16   15  14 1 #Down
            17   16  15 1
            18   17  16 1
            19   15  17 1
            20   16  18 1 #Up
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28   22  25 1
            29   26   9 1 #Up
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1
            35   30  31 1 #Down
            36   29  32 1 #Down
            37   33  34 1
            38   33  35 1
            39   35  36 1
            40   28  36 1 #Up
///
ENTRY       D09018                      Drug
NAME        Tilarginine acetate (USAN)
FORMULA     C7H16N4O2. C2H4O2
EXACT_MASS  248.1485
MOL_WEIGHT  248.2795
EFFICACY    Nitric oxide synthase inhibitor
COMMENT     Nonselective nitric oxide synthase inhibitor
            Treatment of cardiogenic shock complicating acute myocardial infarction
TARGET      NOS [HSA:4842 4843 4846] [KO:K13240 K13241 K13242]
DBLINKS     CAS: 53308-83-1
            PubChem: 96025701
            LigandBox: D09018
ATOM        17
            1   C1b C    12.5383  -15.8685
            2   C1b C    13.8022  -16.5707
            3   C1c C    11.3447  -16.5005
            4   C1b C    14.9959  -15.8685
            5   C6a C    10.1510  -15.7983
            6   N1a N    11.3447  -17.9048
            7   N1b N    16.1895  -16.5707
            8   O6a O     8.9573  -16.4303
            9   O6a O    10.1510  -14.3940
            10  C2c C    17.4534  -15.9388
            11  N1b N    18.6471  -16.6409
            12  N2a N    17.4534  -14.4642
            13  C1a C    19.8690  -15.9487
            14  C6a C    24.8330  -15.7985
            15  C1a C    26.0491  -16.5007
            16  O6a O    23.6169  -16.5007
            17  O6a O    24.8330  -14.3942
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   14  15 1
            14   14  16 1
            15   14  17 2
///
ENTRY       D09019                      Drug
NAME        Tisocalcitate (INN/USAN)
FORMULA     C31H48O5
EXACT_MASS  500.3502
MOL_WEIGHT  500.7098
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     Vitamin D derivative
            Treatment of plaque type psoriasis
INTERACTION  
DBLINKS     CAS: 156965-06-9
            PubChem: 96025702
            LigandBox: D09019
ATOM        36
            1   C1x C    16.1700  -28.7000
            2   C1x C    16.1700  -30.1000
            3   C2y C    17.3824  -30.8000
            4   C1y C    18.5949  -30.1000
            5   C1z C    18.5949  -28.7000
            6   C1x C    17.3824  -28.0000
            7   C1x C    19.9264  -30.5326
            8   C1x C    20.7493  -29.4000
            9   C1y C    19.9264  -28.2674
            10  C1a C    18.5949  -27.3000
            11  C1c C    20.3575  -26.9406
            12  C2b C    21.7575  -26.9406
            13  C1a C    19.5435  -25.8200
            14  C2b C    22.4566  -25.7299
            15  C1c C    23.8697  -25.7297
            16  O1a O    24.5833  -26.9647
            17  C1d C    24.5565  -24.5399
            18  C7a C    25.9697  -24.5395
            19  C1a C    23.8727  -23.3560
            20  O6a O    26.6835  -25.7746
            21  O7a O    26.6563  -23.3498
            22  C1c C    28.0697  -23.3493
            23  C1a C    28.7837  -24.5844
            24  C1a C    28.7561  -22.1596
            25  C1a C    25.2565  -23.3274
            26  C2b C    17.3824  -32.1998
            27  C2b C    16.1532  -32.9097
            28  C2y C    16.1532  -34.3097
            29  C1x C    14.9576  -35.0000
            30  C1y C    14.9576  -36.4000
            31  C1x C    16.1700  -37.1000
            32  C1y C    17.3656  -36.4097
            33  C2y C    17.3656  -35.0097
            34  C2a C    18.5780  -34.3097
            35  O1a O    18.5697  -37.1048
            36  O1a O    13.7621  -37.0904
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    9  11 1
            13   11  12 1
            14   11  13 1 #Down
            15   12  14 2
            16   14  15 1
            17   15  16 1 #Down
            18   15  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 2
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   17  25 1
            27    3  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   28  33 1
            36   33  34 2
            37   32  35 1 #Up
            38   30  36 1 #Down
///
ENTRY       D09020                      Drug
NAME        Tofimilast (INN/USAN)
FORMULA     C18H21N5S
EXACT_MASS  339.1518
MOL_WEIGHT  339.4578
EFFICACY    Antiasthmatic, Phosphodiesterase IV inhibitor
COMMENT     Treatment of asthma and chronic obstructive disease
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 185954-27-2
            PubChem: 96025703
            ChEBI: 188562
            LigandBox: D09020
ATOM        24
            1   C8y C    17.7100  -17.1500
            2   C8y C    17.7100  -18.5500
            3   C1x C    18.9224  -19.2500
            4   C1x C    20.1349  -18.5500
            5   N4y N    20.1349  -17.1500
            6   C8y C    18.9224  -16.4500
            7   N4y N    16.3785  -16.7174
            8   N5x N    15.5556  -17.8500
            9   C8y C    16.3785  -18.9826
            10  C8y C    21.1753  -16.2132
            11  N5x N    20.6059  -14.9342
            12  N5x N    19.2135  -15.0806
            13  C8y C    22.5753  -16.2132
            14  S2x S    23.4226  -17.3801
            15  C8x C    24.7941  -16.9348
            16  C8x C    24.7945  -15.4928
            17  C8x C    23.4232  -15.0468
            18  C1y C    15.9497  -15.3978
            19  C1x C    16.7750  -14.2617
            20  C1x C    15.9496  -13.1257
            21  C1x C    14.6142  -13.5597
            22  C1x C    14.6142  -14.9639
            23  C1b C    15.9497  -20.3022
            24  C1a C    14.5906  -20.5911
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    5  10 1
            12   10  11 2
            13   11  12 1
            14    6  12 2
            15   10  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   13  17 2
            21    7  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27    9  23 1
            28   23  24 1
///
ENTRY       D09021            Crude     Drug
NAME        Tolu balsam tincture
SOURCE      Myroxylon balsamum [TAX:53906]
EFFICACY    Food additive
DBLINKS     PubChem: 96025704
///
ENTRY       D09022                      Drug
NAME        Tomopenem (USAN/INN)
FORMULA     C23H35N7O6S
EXACT_MASS  537.237
MOL_WEIGHT  537.6323
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
EFFICACY    Antibiotic
COMMENT     beta-Lactam, Carbapenem
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 222400-20-6
            PubChem: 96025705
            LigandBox: D09022
ATOM        37
            1   C1y C    26.2504  -16.4094
            2   C1x C    26.7024  -17.7318
            3   N1y N    28.0997  -17.7106
            4   C1y C    28.5114  -16.3751
            5   C1x C    27.3685  -15.5709
            6   C1y C    19.4600  -14.9100
            7   C5x C    19.4600  -16.2400
            8   N1y N    20.7200  -16.2400
            9   C1y C    20.7200  -14.9100
            10  C2y C    22.0500  -16.6600
            11  C2y C    22.8200  -15.6100
            12  C1y C    22.0500  -14.4900
            13  C6a C    22.4700  -17.9900
            14  O6a O    23.8000  -17.9900
            15  O6a O    21.7000  -19.0400
            16  S2a S    25.1300  -15.6100
            17  C1a C    22.4700  -13.2300
            18  C1c C    18.2700  -14.2100
            19  C1a C    17.0100  -14.9100
            20  O5x O    18.2700  -16.9400
            21  O1a O    18.2700  -12.8100
            22  C5a C    29.7455  -15.4394
            23  N1y N    30.8845  -16.4075
            24  C1x C    31.3132  -17.7700
            25  C1x C    32.7416  -17.7834
            26  C1y C    33.1957  -16.4291
            27  C1x C    32.0480  -15.5787
            28  O5a O    29.7838  -14.0704
            29  N1b N    34.3924  -15.7500
            30  C5a C    35.6049  -16.4500
            31  C1b C    36.8173  -15.7500
            32  N1b N    38.0297  -16.4500
            33  C2c C    39.2422  -15.7500
            34  N1a N    40.4546  -16.4500
            35  O5a O    35.6049  -17.8498
            36  N2a N    39.2422  -14.3503
            37  C1a C    28.9283  -18.8160
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     6   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13    9  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 2
            17   11  16 1
            18   12  17 1 #Up
            19    6  18 1
            20   18  19 1
            21    7  20 2
            22   18  21 1 #Up
            23    1  16 1 #Up
            24    4  22 1 #Up
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  27 1
            30   22  23 1
            31   22  28 2
            32   26  29 1 #Up
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  35 2
            39   33  36 2
            40    3  37 1
///
ENTRY       D09024                      Drug
NAME        Totrombopag choline (USAN)
FORMULA     C25H21N8O2. C5H14NO
EXACT_MASS  569.2863
MOL_WEIGHT  569.6574
EFFICACY    Antithrombocytopenia, Thrombopoietin receptor agonist
COMMENT     Treatment of chemotherapy-induced thrombocytopenia, treatment of thrombocytopenia associated liver disease, and idiopathic thrombocytopenic purpura
TARGET      MPL (TPOR, CD110) [HSA:4352] [KO:K05082]
DBLINKS     CAS: 851606-62-7
            PubChem: 96025707
            LigandBox: D09024
ATOM        42
            1   N2x N    17.4300  -16.3800
            2   C2y C    18.8300  -16.3800
            3   C1y C    19.2500  -15.0500
            4   C5x C    18.1300  -14.2100
            5   N1y N    17.0100  -15.0500
            6   C8y C    15.7500  -14.3500
            7   C8x C    14.5600  -15.0500
            8   N2b N    21.7000  -15.0500
            9   N2b N    20.5100  -14.3500
            10  C8x C    15.7500  -12.9500
            11  C8x C    14.5600  -12.2500
            12  C8y C    13.3700  -12.9500
            13  C8y C    13.3700  -14.3500
            14  C8y C    22.8900  -14.3500
            15  C1a C    12.1800  -15.0500
            16  C1a C    12.1800  -12.2500
            17  C8y C    24.0800  -15.0500
            18  C8y C    25.3400  -14.3500
            19  C8x C    25.3400  -12.9500
            20  C8x C    24.0800  -12.2500
            21  C8x C    22.8900  -12.9500
            22  O1a O    24.0800  -16.4500
            23  C8y C    26.5300  -15.0500
            24  C8x C    26.5300  -16.4500
            25  C8x C    27.7900  -17.1500
            26  C8x C    28.9800  -16.4500
            27  C8y C    28.9800  -15.0500
            28  C8x C    27.7900  -14.3500
            29  C8y C    30.1700  -14.3500
            30  N4x N    31.4535  -14.9090 #-
            31  N5x N    32.3819  -13.8610
            32  N5x N    31.6720  -12.6543
            33  N5x N    30.3050  -12.9565
            34  O5x O    18.1300  -12.8100
            35  C1a C    19.6576  -17.5092
            36  N1d N    35.7000  -15.7500 #+
            37  C1b C    36.9124  -16.4500
            38  C1b C    38.1249  -15.7500
            39  O1a O    39.3373  -16.4500
            40  C1a C    35.7000  -14.3500
            41  C1a C    35.7000  -17.1500
            42  C1a C    34.4876  -16.4500
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     8   9 2
            9     3   9 1
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15    8  14 1
            16   13  15 1
            17   12  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   14  21 1
            24   17  22 1
            25   18  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   29  33 2
            38    4  34 2
            39    2  35 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   36  40 1
            44   36  41 1
            45   36  42 1
///
ENTRY       D09025                      Drug
NAME        Triglycerides, medium-chain (NF)
EFFICACY    Pharmaceutic aid (solvent)
DBLINKS     PubChem: 96025708
///
ENTRY       D09026                      Drug
NAME        Tropantiol (INN/USAN)
FORMULA     C21H34ClN3S2
EXACT_MASS  427.1883
MOL_WEIGHT  428.0978
EFFICACY    Diagnostic
COMMENT     Diagnosis or exclusion of Parkinsonian syndrome with or without dopaminergic deficit
DBLINKS     CAS: 189950-11-6
            PubChem: 96025709
            LigandBox: D09026
ATOM        27
            1   C1x C    21.2100  -16.8700
            2   C1x C    21.5600  -15.6800
            3   C1y C    22.4000  -16.5900
            4   C1y C    22.7500  -15.4000
            5   N1y N    21.4900  -14.0700
            6   C1x C    24.2900  -16.5900
            7   C1y C    24.0100  -15.4000
            8   C1y C    25.3400  -17.1500
            9   C1a C    20.7200  -12.8800
            10  C8y C    26.0400  -15.9376
            11  C8x C    27.4398  -15.9376
            12  C8x C    28.1398  -14.7251
            13  C8y C    27.4398  -13.5127
            14  C8x C    26.0400  -13.5127
            15  C8x C    25.3400  -14.7251
            16  X   Cl   28.1410  -12.2982
            17  C1b C    24.6321  -14.1458
            18  N1c N    23.9321  -12.9334
            19  C1b C    22.5401  -12.9335
            20  C1b C    24.6269  -11.7301
            21  C1b C    21.8471  -11.7335
            22  S1a S    20.4402  -11.7336
            23  C1b C    26.0269  -11.7301
            24  N1b N    26.7310  -10.5424
            25  C1b C    28.1309  -10.5320
            26  C1b C    28.8219   -9.3144
            27  S1a S    30.2219   -9.3040
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     4   5 1
            9     7   8 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    7  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   19  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D09027                      Drug
NAME        Tucotuzumab celmoleukin (USAN/INN)
FORMULA     C7812H12114N2042O2406S60
EXACT_MASS  174949.1584
MOL_WEIGHT  175057.9114
EFFICACY    Antineoplastic, Biological response modifier
COMMENT     Monoclonal antibody
            fusion protein of a tucotuzumab and an interleukin-2 [HSA:3558] [KO:K05429]
TARGET      EPCAM (CD326) [HSA:4072] [KO:K06737]
DBLINKS     CAS: 339986-90-2
            PubChem: 96025710
///
ENTRY       D09028                      Drug
NAME        Valopicitabine dihydrochloride (USAN)
FORMULA     C15H24N4O6. 2HCl
EXACT_MASS  428.1229
MOL_WEIGHT  429.2961
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
EFFICACY    Antiviral, RNA polymerase inhibitor
COMMENT     Treatment of chronic hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 640725-71-9
            PubChem: 96025711
            LigandBox: D09028
ATOM        27
            1   X   Cl   32.2700  -21.9800
            2   C1z C    27.4400  -17.9900
            3   C1y C    26.0400  -17.9900
            4   C1y C    25.6200  -16.6600
            5   O2x O    26.7400  -15.8200
            6   C1y C    27.8600  -16.6600
            7   C1b C    24.2900  -16.2400
            8   O1a O    23.2400  -17.0800
            9   O7a O    25.2000  -19.1800
            10  C7a C    23.8000  -19.1800
            11  C1c C    23.1000  -20.3700
            12  O6a O    23.1000  -18.0600
            13  C1c C    21.6300  -20.3700
            14  N1a N    23.8000  -21.5600
            15  C1a C    20.9300  -19.1100
            16  C1a C    21.0000  -21.5600
            17  O1a O    27.4400  -19.3200
            18  C8x C    29.0500  -14.5600
            19  N4y N    29.0500  -15.9600
            20  C8y C    30.2624  -16.6600
            21  N5x N    31.4749  -15.9600
            22  C8y C    31.4749  -14.5600
            23  C8x C    30.2624  -13.8600
            24  O5x O    30.2624  -18.0598
            25  N1a N    32.7060  -13.8490
            26  C1a C    28.4299  -18.9799
            27  X   Cl   32.2700  -21.9800
BOND        26
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     4   7 1 #Up
            7     7   8 1
            8     3   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Up
            14   13  15 1
            15   13  16 1
            16    2  17 1 #Down
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 2
            21   22  23 1
            22   18  23 2
            23    6  19 1 #Up
            24   20  24 2
            25   22  25 1
            26    2  26 1 #Up
BRACKET     1    30.5900  -22.7500   30.5900  -21.0700
            1    32.9700  -21.0700   32.9700  -22.7500
            1  2
  ORIGINAL  1    1
  REPEAT    1   27
///
ENTRY       D09029                      Drug
NAME        Velaglucerase alfa (USAN);
            Velaglucerase alfa (genetical recombination) (JAN);
            Vpriv (TN)
FORMULA     C2532H3854N672O711S16
EXACT_MASS  55562.1608
MOL_WEIGHT  55596.809
SEQUENCE    ARPCIPKSFG YSSVVCVCNA TYCDSFDPPT FPALGTFSRY ESTRSGRRME LSMGPIQANH
            TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA QNLLLKSYFS EEGIGYNIIR
            VPMASCDFSI RTYTYADTPD DFQLHNFSLP EEDTKLKIPL IHRALQLAQR PVSLLASPWT
            SPTWLKTNGA VNGKGSLKGQ PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL
            LSGYPFQCLG FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE
            AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ SVRLGSWDRG
            MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS PIIVDITKDT FYKQPMFYHL
            GHFSKFIPEG SQRVGLVASQ KNDLDAVALM HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL
            ETISPGYSIH TYLWRRQ (Glycosylation site: 19; 59; 146; 270; 462)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB10
            Product: D09029<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (glucocerebrosidase)
  DISEASE   Type 1 Gaucher disease [DS:H00126]
COMMENT     Enzyme replacement therapy product
TARGET      GBA* [HSA_VAR:2629v1] [HSA:2629] [KO:K01201]
  NETWORK   N10017  Replacement of deficient GBA
DBLINKS     CAS: 884604-91-5
            PubChem: 96025712
///
ENTRY       D09030                      Drug
NAME        Velimogene aliplasmid (INN/USAN)
EFFICACY    Antineoplastic
COMMENT     A plasmid-lipid complex containing the DNA sequences encoding HLA-B7 and b2 microglobulin.
DBLINKS     CAS: 296251-72-4
            PubChem: 96025713
///
ENTRY       D09031                      Drug
NAME        Veltuzumab (USAN)
FORMULA     C6458H9918N1706O2026S46
EXACT_MASS  145257.2652
MOL_WEIGHT  145347.0541
EFFICACY    Antineoplastic, Anti-CD20 antibody
COMMENT     Monoclonal antibody
            Treatment of non-Hodgkin's lymphoma
TARGET      CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 728917-18-8
            PubChem: 96025714
///
ENTRY       D09032                      Drug
NAME        Vinflunine ditartrate (USAN);
            Javlor (TN)
FORMULA     C45H54F2N4O8. (C4H6O6)2
EXACT_MASS  1116.4238
MOL_WEIGHT  1117.1027
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
REMARK      ATC code: L01CA05
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
COMMENT     Synthesised vinca alkaloid
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 194468-36-5
            PubChem: 96025715
            LigandBox: D09032
ATOM        79
            1   C1z C    23.5900  -19.2500
            2   C1y C    24.7100  -18.5500
            3   C1y C    23.5900  -20.5100
            4   C8y C    21.3500  -19.2500
            5   C1x C    22.7500  -18.1300
            6   C1z C    25.8300  -19.2500
            7   N1y N    24.7100  -17.2200
            8   C1z C    24.7100  -21.2100
            9   N1y N    22.4700  -21.2100
            10  C8y C    21.3500  -20.5100
            11  C8x C    20.2300  -18.5500
            12  C1x C    23.3800  -17.2200
            13  C1y C    25.8300  -20.5100
            14  C2x C    27.0200  -18.5500
            15  C1b C    26.9500  -19.8800
            16  C1x C    25.8300  -16.5900
            17  C7a C    25.6200  -22.3300
            18  O1a O    24.2200  -23.1000
            19  C1a C    22.4700  -22.5400
            20  C8x C    20.2300  -21.2100
            21  C8y C    19.1100  -19.2500
            22  O7a O    29.1900  -21.4200
            23  C2x C    27.0200  -17.2200
            24  C1a C    28.0700  -19.2500
            25  O7a O    25.6200  -23.6600
            26  C8y C    19.1100  -20.5100
            27  C1z C    16.6600  -17.0800
            28  O2a O    17.9900  -21.1400
            29  C8y C    15.5400  -16.3100
            30  C1x C    17.9200  -16.3100
            31  C7a C    16.3100  -18.3400
            32  C1a C    16.8700  -20.5100
            33  C8y C    15.5400  -14.9800
            34  N4x N    14.4200  -16.9400
            35  C1y C    17.9200  -15.0500
            36  O7a O    14.8400  -18.8300
            37  O6a O    17.1500  -19.3900
            38  C8y C    13.2300  -14.9800
            39  C1x C    15.1900  -13.6500
            40  C8y C    13.2300  -16.3100
            41  C1x C    16.8000  -14.4200
            42  C1x C    19.0400  -14.2100
            43  C1a C    14.0000  -20.2300
            44  C8x C    12.1100  -14.2800
            45  C8x C    12.1100  -16.9400
            46  N1y N    16.8000  -13.1600
            47  C1y C    19.0400  -13.0900
            48  C8x C    10.9900  -14.9800
            49  C8x C    10.9900  -16.3100
            50  C1x C    17.9200  -12.3900
            51  O6a O    26.9500  -21.8400
            52  C7a C    30.3800  -20.7200
            53  C1a C    31.6400  -21.4200
            54  O6a O    30.3800  -19.3200
            55  C1a C    26.8100  -24.3600
            56  C1d C    20.5800  -13.5800
            57  C1a C    21.9323  -13.9423
            58  X   F    20.1865  -14.9236
            59  X   F    20.9735  -12.2364
            60  O6a O    35.3500  -18.9700
            61  C6a C    36.5624  -18.2700
            62  C1c C    37.7749  -18.9700
            63  C1c C    38.9873  -18.2700
            64  C6a C    40.1997  -18.9700
            65  O6a O    41.4122  -18.2700
            66  O6a O    36.5624  -16.8702
            67  O6a O    40.1997  -20.3699
            68  O1a O    37.7749  -20.3698
            69  O1a O    38.9873  -16.8700
            70  O6a O    35.3500  -18.9700
            71  C6a C    36.5624  -18.2700
            72  C1c C    37.7749  -18.9700
            73  C1c C    38.9873  -18.2700
            74  C6a C    40.1997  -18.9700
            75  O6a O    41.4122  -18.2700
            76  O6a O    40.1997  -20.3699
            77  O1a O    38.9873  -16.8700
            78  O1a O    37.7749  -20.3698
            79  O6a O    36.5624  -16.8702
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   20  26 2
            26   27  21 1 #Down
            27   26  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1
            32   29  33 2
            33   29  34 1
            34   30  35 1
            35   31  36 1
            36   31  37 2
            37   33  38 1
            38   33  39 1
            39   34  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1
            43   38  44 1
            44   40  45 1
            45   46  41 1 #Down
            46   42  47 1
            47   44  48 2
            48   45  49 2
            49   46  50 1
            50    7  12 1
            51    8  13 1
            52    9  10 1
            53   16  23 1
            54   21  26 1
            55   38  40 2
            56   47  50 1
            57   48  49 1
            58   17  51 2
            59   22  52 1
            60   52  53 1
            61   52  54 2
            62   25  55 1
            63   56  57 1
            64   56  58 1
            65   56  59 1
            66   47  56 1 #Down
            67   39  46 1
            68   60  61 1
            69   61  62 1
            70   62  63 1
            71   63  64 1
            72   64  65 1
            73   61  66 2
            74   64  67 2
            75   62  68 1 #Up
            76   63  69 1 #Up
            77   70  71 1
            78   71  72 1
            79   72  73 1
            80   73  74 1
            81   74  75 1
            82   71  79 2
            83   74  76 2
            84   72  78 1 #Up
            85   73  77 1 #Up
BRACKET     1    34.3000  -21.6300   34.3000  -15.9600
            1    42.9100  -16.0300   42.9100  -21.7000
            1  2
  ORIGINAL  1   62  63  64  65  66  67  69  71  70  68
  REPEAT    1   72  73  74  75  76  77  78  79  80  81
///
ENTRY       D09033                      Drug
NAME        Voclosporin (JAN/USAN/INN);
            Lupkynis (TN)
FORMULA     C63H111N11O12
EXACT_MASS  1213.8414
MOL_WEIGHT  1214.6219
CLASS       Immunological agent
             DG03129  Calcineurin inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L04AD03
            Product: D09033<US>
EFFICACY    Immunosuppressant, Calcineurin inhibitor
  DISEASE   Lupus nephritis [DS:H01500]
COMMENT     Cyclosporine [DR:D00184] analog
TARGET      PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 515814-01-4
            PubChem: 96025716
            LigandBox: D09033
ATOM        86
            1   C1c C    28.3500  -15.1200
            2   N1c N    27.3000  -15.7500
            3   C5a C    29.4700  -15.7500
            4   C1c C    28.3500  -13.8600
            5   C5a C    26.1800  -15.1200
            6   C1a C    27.3000  -17.0100
            7   N1b N    30.5900  -15.1200
            8   O5a O    29.4700  -17.0100
            9   C1c C    29.4700  -13.2300
            10  O1a O    27.3000  -13.2300
            11  C1c C    25.1300  -15.7500
            12  O5a O    26.1800  -13.8600
            13  C1c C    31.6400  -15.7500
            14  C1a C    30.5900  -13.8600
            15  N1c N    24.0100  -15.1200
            16  C1c C    25.1300  -17.4300
            17  C5a C    32.7600  -15.1200
            18  C1b C    31.6400  -17.0100
            19  C5a C    22.8900  -15.7500
            20  C1a C    24.0100  -13.8600
            21  C1a C    24.0800  -18.0600
            22  C1a C    26.2500  -18.0600
            23  N1c N    33.8100  -15.7500
            24  O5a O    32.7600  -13.8600
            25  C1c C    21.8400  -15.1200
            26  O5a O    22.8900  -17.0100
            27  C1b C    33.8100  -17.0100
            28  C1a C    34.9300  -15.1200
            29  N1c N    20.7200  -15.7500
            30  C1b C    21.8400  -13.8600
            31  C5a C    34.9300  -17.6400
            32  C5a C    20.7200  -19.1100
            33  C1a C    19.4600  -15.7500
            34  C1c C    20.7200  -13.2300
            35  N1c N    34.9300  -19.2500
            36  O5a O    36.0500  -17.0100
            37  C1c C    19.6700  -20.9300
            38  C1a C    20.7200  -11.9700
            39  C1a C    19.6700  -13.8600
            40  C1c C    34.9300  -22.1900
            41  C1a C    36.1900  -19.2500
            42  N1c N    19.6700  -22.1900
            43  C1b C    18.5500  -20.3000
            44  C5a C    33.8100  -22.8200
            45  C1b C    36.0500  -22.8200
            46  C5a C    20.7200  -22.8200
            47  C1a C    18.5500  -22.8200
            48  C1c C    17.4300  -20.9300
            49  N1b N    32.7600  -22.1900
            50  O5a O    33.8100  -24.0800
            51  C1c C    37.1000  -22.1900
            52  C1c C    21.8400  -22.1900
            53  O5a O    20.7200  -24.0800
            54  C1a C    16.3800  -20.3000
            55  C1c C    31.6400  -22.8200
            56  C1a C    38.2200  -22.8200
            57  C1a C    37.1000  -20.9300
            58  N1b N    22.8900  -22.8200
            59  C1a C    21.8400  -21.0000
            60  C5a C    30.5900  -22.1900
            61  C1c C    31.6400  -24.5000
            62  C5a C    24.0100  -22.1900
            63  N1c N    29.4700  -22.8200
            64  O5a O    30.5900  -20.9300
            65  C1a C    30.5200  -25.4100
            66  C1a C    32.7600  -25.3400
            67  C1c C    25.1300  -22.8200
            68  O5a O    24.0100  -20.9300
            69  C1c C    28.3500  -22.1900
            70  C1a C    29.4700  -24.0800
            71  N1b N    26.1800  -22.1900
            72  C1a C    25.1300  -24.0800
            73  C5a C    27.3000  -22.8200
            74  C1b C    28.3500  -19.8800
            75  O5a O    27.3000  -24.0800
            76  C1c C    29.4700  -19.2500
            77  C1a C    29.4700  -17.9900
            78  C1a C    30.5900  -19.8800
            79  C1a C    32.8300  -17.7100
            80  C1a C    17.4300  -22.3300
            81  O5a O    21.9100  -19.8100
            82  C1b C    29.4700  -11.8300
            83  C2b C    30.6600  -11.1300
            84  C2b C    31.8500  -11.8300
            85  C2b C    33.0400  -11.1300
            86  C2a C    34.2581  -11.8201
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1 #Up
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1 #Up
            42   40  44 1
            43   40  45 1 #Up
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1 #Up
            58   55  60 1
            59   55  61 1 #Up
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1 #Up
            71   69  73 1
            72   69  74 1 #Down
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1
            86   85  86 2
///
ENTRY       D09034                      Drug
NAME        Zinc sulfide (USP)
FORMULA     ZnS
EXACT_MASS  95.9012
MOL_WEIGHT  97.474
EFFICACY    Diagnostic aid
DBLINKS     CAS: 1314-98-3
            PubChem: 96025717
            NIKKAJI: J44.264J
ATOM        2
            1   S0  S    16.7300  -17.1500
            2   Z   Zn   18.1300  -17.1500
BOND        1
            1     1   2 2
///
ENTRY       D09035                      Drug
NAME        Zonampanel (INN/USAN)
FORMULA     C13H9N5O6
EXACT_MASS  331.0553
MOL_WEIGHT  331.2405
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01569  AMPA receptor antagonist
EFFICACY    Neuroprotectant, Stroke treatment, AMPA receptor antagonist
COMMENT     Treatment of ischemic stroke
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
DBLINKS     CAS: 210245-80-0
            PubChem: 96025718
            LigandBox: D09035
ATOM        24
            1   C8y C    17.3600  -15.1900
            2   C8y C    17.3600  -16.5900
            3   C8x C    18.5724  -17.2900
            4   C8y C    19.7849  -16.5900
            5   C8y C    19.7849  -15.1900
            6   C8x C    18.5724  -14.4900
            7   N4x N    20.9973  -17.2900
            8   C8y C    22.2097  -16.5900
            9   C8y C    22.2097  -15.1900
            10  N4y N    20.9973  -14.4900
            11  N4y N    16.1476  -14.4900
            12  C8x C    16.0015  -13.1002
            13  C8x C    14.6346  -12.8096
            14  N5x N    13.9358  -14.0198
            15  C8x C    14.8709  -15.0584
            16  N2b N    16.1476  -17.2900 #+
            17  O3a O    14.9521  -16.5996
            18  O3a O    16.1475  -18.6898 #-
            19  O5x O    23.4073  -14.4985
            20  O5x O    23.4073  -17.2815
            21  C1b C    20.9973  -13.0900
            22  C6a C    22.2118  -12.3888
            23  O6a O    23.4083  -13.0798
            24  O6a O    22.2118  -10.9902
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   11  15 1
            18    2  16 1
            19   16  17 2
            20   16  18 1
            21    9  19 2
            22    8  20 2
            23   10  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
///
ENTRY       D09036                      Drug
NAME        Zoniporide mesylate (INN/USAN)
FORMULA     C17H16N6O. CH4SO3
EXACT_MASS  416.1267
MOL_WEIGHT  416.4542
EFFICACY    Cardioprotectant, Na+/H+ antiport inhibitor
COMMENT     Cardioprotective, (Na+-H+ exchanger-1 NHE-1) inhibitor
TARGET      SLC9A1 (NHE1) [HSA:6548] [KO:K05742]
DBLINKS     CAS: 249296-45-5
            PubChem: 96025719
            LigandBox: D09036
ATOM        29
            1   C5a C    21.2100  -14.6300
            2   N1b N    20.0200  -15.3300
            3   O5a O    21.2100  -13.3000
            4   C2c C    18.8300  -14.6300
            5   N1a N    17.6400  -15.3300
            6   N2a N    18.8300  -13.3000
            7   C8y C    22.3943  -15.3612
            8   C8y C    22.7867  -16.7051
            9   N4y N    24.1861  -16.7472
            10  N5x N    24.6585  -15.4293
            11  C8x C    23.5512  -14.5728
            12  C8y C    24.9770  -17.9077
            13  C1y C    21.9310  -17.8115
            14  C8x C    24.3669  -19.1737
            15  C8x C    25.1553  -20.3306
            16  C8x C    26.5514  -20.2264
            17  C8y C    27.1615  -18.9604
            18  C8y C    26.3731  -17.8034
            19  N5x N    28.5576  -18.8561
            20  C8x C    29.1653  -17.5949
            21  C8x C    28.3770  -16.4380
            22  C8x C    26.9809  -16.5422
            23  C1x C    20.5787  -18.1739
            24  C1x C    21.5687  -19.1638
            25  C1a C    32.9700  -16.1700
            26  S4a S    34.3700  -16.1700
            27  O1d O    34.3700  -14.7700
            28  O1d O    35.7000  -16.1700
            29  O1d O    34.3700  -17.5700
BOND        31
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     4   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10    7  11 1
            11    1   7 1
            12    9  12 1
            13    8  13 1
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   18  22 1
            25   13  23 1
            26   13  24 1
            27   23  24 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   26  29 2
///
ENTRY       D09037                      Drug
NAME        Zuclomiphene (USAN);
            cis-Clomiphene
FORMULA     C26H28ClNO
EXACT_MASS  405.1859
MOL_WEIGHT  405.9596
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Ovulation inducing agent
COMMENT     Cis isomer of Clomiphene [DR:D07726]
DBLINKS     CAS: 15690-55-8
            PubChem: 96025720
            ChEBI: 177766
            LigandBox: D09037
            NIKKAJI: J9.660A
ATOM        29
            1   C8x C    19.4600  -17.4300
            2   C8x C    19.4600  -18.8300
            3   C8x C    20.6500  -19.5300
            4   C8x C    21.9100  -18.8300
            5   C8y C    21.9100  -17.4300
            6   C8x C    20.6500  -16.7300
            7   C8x C    24.2900  -18.8300
            8   C8y C    24.2900  -17.4300
            9   C2c C    23.1000  -16.7300
            10  C8x C    25.5500  -19.5300
            11  C8y C    26.7400  -18.8300
            12  C8x C    26.7400  -17.4300
            13  C8x C    25.5500  -16.7300
            14  C2c C    23.1000  -15.3300
            15  O2a O    28.0000  -19.5300
            16  C1b C    29.1900  -18.8300
            17  C1b C    30.3800  -19.5300
            18  N1c N    31.5700  -18.8300
            19  C1b C    32.7600  -19.5300
            20  C1a C    33.9500  -18.8300
            21  C1b C    31.5700  -17.4300
            22  C1a C    32.7600  -16.7300
            23  X   Cl   24.3600  -14.6300
            24  C8y C    21.9100  -14.6300
            25  C8x C    21.9100  -13.2300
            26  C8x C    20.7200  -12.5300
            27  C8x C    19.4600  -13.2300
            28  C8x C    19.4600  -14.6300
            29  C8x C    20.7200  -15.3300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   14  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
///
ENTRY       D09038                      Drug
NAME        Remikiren (INN)
FORMULA     C33H50N4O6S
EXACT_MASS  630.3451
MOL_WEIGHT  630.8383
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01923  Renin inhibitor
             DG03231  Antihypertensive
              DG01923  Renin inhibitor
REMARK      Same as: C07465
            ATC code: C09XA01
EFFICACY    Antihypertensive, Renin inhibitor
TARGET      REN [HSA:5972] [KO:K01380]
INTERACTION  
DBLINKS     CAS: 126222-34-2
            PubChem: 96025721
            ChEBI: 8803
            PDB-CCD: REM
            LigandBox: D09038
            NIKKAJI: J419.436E
ATOM        44
            1   C1c C    22.1684  -16.5014
            2   N1b N    20.9094  -17.2009
            3   C1b C    22.1684  -14.5429
            4   C1c C    23.3574  -17.2009
            5   C5a C    19.7204  -16.5014
            6   C1y C    23.0777  -13.7036
            7   C1c C    24.5465  -16.5014
            8   O1a O    23.3574  -18.3900
            9   C1c C    18.5314  -17.2009
            10  O5a O    19.7204  -15.0326
            11  C1x C    24.2667  -14.4030
            12  C1x C    23.0777  -12.3047
            13  C1y C    25.8055  -17.2009
            14  O1a O    24.6165  -15.3123
            15  C1b C    18.5314  -18.5298
            16  N1b N    17.2722  -16.5014
            17  C1x C    25.5257  -13.7036
            18  C1x C    24.3367  -11.6053
            19  C1x C    27.2044  -17.2009
            20  C1x C    26.5049  -18.3900
            21  C8y C    19.5768  -19.3734
            22  C5a C    16.0832  -17.2009
            23  C1x C    25.5257  -12.3047
            24  C1c C    14.8242  -16.5014
            25  O5a O    16.0832  -18.5998
            26  C1b C    14.8242  -15.0326
            27  C1b C    13.6352  -17.2009
            28  C8y C    16.0832  -14.3331
            29  S4a S    12.4462  -16.5014
            30  C8x C    17.2722  -15.0326
            31  C8x C    16.0832  -12.9343
            32  C1d C    11.1871  -17.2009
            33  O3c O    12.4462  -15.1025
            34  O3c O    12.4462  -17.9003
            35  C8x C    18.5314  -14.3331
            36  C8x C    17.2722  -12.2348
            37  C1a C     9.9981  -16.5014
            38  C1a C    11.1871  -18.5998
            39  C1a C    11.1871  -15.8019
            40  C8x C    18.5314  -12.9343
            41  N4x N    19.5654  -20.7896
            42  C8x C    20.9080  -21.2371
            43  N5x N    21.7485  -20.0984
            44  C8x C    20.9253  -18.9472
BOND        47
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    9  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   22  24 1
            24   22  25 2
            25   24  26 1 #Up
            26   24  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   29  34 2
            34   30  35 1
            35   31  36 2
            36   32  37 1
            37   32  38 1
            38   32  39 1
            39   35  40 2
            40   18  23 1
            41   19  20 1
            42   36  40 1
            43   21  41 1
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   21  44 2
///
ENTRY       D09039            Formula   Drug
NAME        Ifuto
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Ginseng [DR:D06772], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Cinnamon bark [DR:D06712], Millet
EFFICACY    Antidiarrheal, Anti-inflammatory, Stomachic
DBLINKS     PubChem: 96025722
///
ENTRY       D09040            Formula   Drug
NAME        Ryokeikansoto
COMPONENT   Poria sclerotium [DR:D06783], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365], Jujube [DR:D06758]
EFFICACY    Sedative
DBLINKS     PubChem: 96025723
///
ENTRY       D09042            Formula   Drug
NAME        Untanto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Ginger [DR:D06744], Citrus unshiu peel [DR:D06764], Bambusae caulis [DR:D06907], Immature orange [DR:D06706], Glycyrrhiza [DR:D04365], Coptis rhizome [DR:D00092], Jujube seed [DR:D06734], Jujube [DR:D06758]
EFFICACY    Sedative-hypnotic
DBLINKS     PubChem: 96025724
///
ENTRY       D09043            Formula   Drug
NAME        Yohakusan
COMPONENT   Myrica [DR:D09185], Phellodendron bark [DR:D06689], Sichuan-pepper [DR:D09163]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025725
///
ENTRY       D09044            Formula   Drug
NAME        Hohaito
COMPONENT   Ophiopogon tuber [DR:D06775], Schisandra fruit [DR:D06724], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Oryzae semen [DR:D06900], Mulberry bark [DR:D06753], Tussilago farfara flower bud [DR:D09248], Ginger [DR:D06744]
EFFICACY    Anti-inflammatory, Antitussive
DBLINKS     PubChem: 96025726
///
ENTRY       D09046            Formula   Drug
NAME        Hokikenchuto
COMPONENT   Ginseng [DR:D06772], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Magnolia bark [DR:D06720], Scutellaria root [DR:D06688], Alisma rhizome [DR:D06759], Ophiopogon tuber [DR:D06775]
EFFICACY    Antiedemic, Stomachic
DBLINKS     PubChem: 96025727
///
ENTRY       D09047            Formula   Drug
NAME        En'nenhangeto
COMPONENT   Pinellia tuber [DR:D06778], Bupleurum root [DR:D06727], Amyda carapace [DR:D09520], Platycodon root [DR:D06703], Areca [DR:D06782], Ginseng [DR:D06772], Dry ginger [DR:D06744], Immature orange [DR:D06706], Evodia fruit [DR:D00173]
EFFICACY    Analgesic, Anti-inflammatory, Stomachic
DBLINKS     PubChem: 96025728
///
ENTRY       D09048            Formula   Drug
NAME        Boibukuryoto
COMPONENT   Sinomenium stem [DR:D06785], Astragalus root [DR:D06687], Cinnamon bark [DR:D06712], Poria sclerotium [DR:D06783], Glycyrrhiza [DR:D04365]
EFFICACY    Analgesic, Antidiarrheal, Antiedemic, Antivertigo
DBLINKS     PubChem: 96025729
///
ENTRY       D09049            Formula   Drug
NAME        Bunshoto;
            Jippiin;
            Jippito
COMPONENT   (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Magnolia bark [DR:D06720], Cyperus rhizome [DR:D06719], Polyporus sclerotium [DR:D06763], Alisma rhizome [DR:D06759], Immature orange [DR:D06706], Areca peel [DR:D09184], Amomum seed [DR:D06743], Saussurea root [DR:D06795], Ginger [DR:D06744], Rush [DR:D10237]
EFFICACY    Antidysuria, Antiedemic
DBLINKS     PubChem: 96025730
///
ENTRY       D09050            Formula   Drug
NAME        Oshosan;
            Kyuosan
COMPONENT   Rhubarb [DR:D06756], (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211])
EFFICACY    Analgesic, Antipyretic, Laxative
DBLINKS     PubChem: 96025731
///
ENTRY       D09051            Formula   Drug
NAME        Oren'akyoto
COMPONENT   Coptis rhizome [DR:D00092], Peony root [DR:D06739], Scutellaria root [DR:D06688], Asini corii collas [DR:D06892], Dried egg yoak powder [DR:D10785]
EFFICACY    Antipruritic, Hemostatic, Hypnotic
DBLINKS     PubChem: 96025732
///
ENTRY       D09052            Formula   Drug
NAME        Kashokuyohito
COMPONENT   Ginseng [DR:D06772], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Jujube [DR:D06758], Medicated leaven [DR:D09146], Hordei fructus germinatus [DR:D06910], Crataegi fructus [DR:D06904], Amomum seed [DR:D06743], Dry ginger [DR:D06744], Glycyrrhiza [DR:D04365]
EFFICACY    Analgesic, Anti-emetic, Anti-inflammatory, Digestant, Stomachic
DBLINKS     PubChem: 96025733
///
ENTRY       D09053            Formula   Drug
NAME        Bukuryotakushato
COMPONENT   Poria sclerotium [DR:D06783], Alisma rhizome [DR:D06759], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Cinnamon bark [DR:D06712], Ginger [DR:D06744], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-emetic, Stomachic
DBLINKS     PubChem: 96025734
///
ENTRY       D09054            Formula   Drug
NAME        Kakkoshokisan
COMPONENT   Atractylodes rhizome [DR:D06780], Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Platycodon root [DR:D06703], Angelica dahurica root [DR:D06779], Perilla herb [DR:D06755], Patchouli [DR:D09125], Areca peel [DR:D09184], Jujube [DR:D06758], Dry ginger [DR:D06744], Glycyrrhiza [DR:D04365]
EFFICACY    Analeptic, Antidiarrheal, Stomachic
DBLINKS     PubChem: 96025735
///
ENTRY       D09055            Formula   Drug
NAME        Kakkon'oren'ogonto
COMPONENT   Pueraria root [DR:D06693], Coptis rhizome [DR:D00092], Scutellaria root [DR:D06688], Glycyrrhiza [DR:D04365]
EFFICACY    Antidiarrheal, Anti-inflammatory, Hypnotic
DBLINKS     PubChem: 96025736
///
ENTRY       D09056            Formula   Drug
NAME        Kakkonkokato
COMPONENT   Pueraria root [DR:D06693], Peony root [DR:D06739], Rehmannia root [DR:D06736], Coptis rhizome [DR:D00092], Safflower [DR:D06717], Gardenia fruit [DR:D06731], Glycyrrhiza [DR:D04365], Rhubarb [DR:D06756]
EFFICACY    Anti-inflammatory, Laxative
DBLINKS     PubChem: 96025737
///
ENTRY       D09057            Formula   Drug
NAME        Kamiuntanto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Bambusae caulis [DR:D06907], Dry ginger [DR:D06744], Immature orange [DR:D06706], Glycyrrhiza [DR:D04365], Polygala root [DR:D06690], Scrophularia root [DR:D09127], Ginseng [DR:D06772], Rehmannia root [DR:D06736], Jujube seed [DR:D06734], Jujube [DR:D06758]
EFFICACY    Sedative-hypnotic
DBLINKS     PubChem: 96025738
///
ENTRY       D09058            Formula   Drug
NAME        Kamigedokuto
COMPONENT   Coptis rhizome [DR:D00092], Scutellaria root [DR:D06688], Phellodendron bark [DR:D06689], Gardenia fruit [DR:D06731], Bupleurum root [DR:D06727], Artemisia capillaris flower [DR:D06682], Japanese gentian [DR:D06800], Akebia stem [DR:D06794], Talcum crystallinum [DR:D06895], Cimicifuga rhizome [DR:D06745], Glycyrrhiza [DR:D04365], Rush [DR:D10237], Rhubarb [DR:D06756]
EFFICACY    Diuretic
DBLINKS     PubChem: 96025739
///
ENTRY       D09059            Formula   Drug
NAME        Kamishoyosangoshimotsuto;
            Kamishoyosankasenkyujio
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Poria sclerotium [DR:D06783], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Bupleurum root [DR:D06727], Glycyrrhiza [DR:D04365], Dry ginger [DR:D06744], Peppermint [DR:D05431], Moutan bark [DR:D06788], Gardenia fruit [DR:D06731], (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211]), Rehmannia root [DR:D06736]
EFFICACY    Analeptic, Anti-inflammatory, Emmenagogue
DBLINKS     PubChem: 96025740
///
ENTRY       D09060            Formula   Drug
NAME        Kamiheiisan
COMPONENT   (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Jujube [DR:D06758], Medicated leaven [DR:D09146], Hordei fructus germinatus [DR:D06910], Crataegi fructus [DR:D06904]
EFFICACY    Anti-inflammatory, Digestant, Stomachic
DBLINKS     PubChem: 96025741
///
ENTRY       D09061            Formula   Drug
NAME        Kankyoninjinhangegan
COMPONENT   Processed ginger [DR:D06702], Ginseng [DR:D06772], Pinellia tuber [DR:D06778]
EFFICACY    Anti-emetic, Anti-inflammatory, Stomachic
DBLINKS     PubChem: 96025742
///
ENTRY       D09062            Formula   Drug
NAME        Kanzoshashinto
COMPONENT   Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Processed ginger [DR:D06702], (Ginseng [DR:D06772] | Panax rhizome [DR:D06760]), Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Coptis rhizome [DR:D00092]
EFFICACY    Antidiarrheal, Anti-inflammatory, Sedative
DBLINKS     PubChem: 96025743
///
ENTRY       D09063            Formula   Drug
NAME        Kigikenchuto
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Japanese angelica root [DR:D06768], Saccharum granorum [DR:D06899], Astragalus root [DR:D06687]
EFFICACY    Analeptic, Anti-inflammatory
DBLINKS     PubChem: 96025744
///
ENTRY       D09064            Formula   Drug
NAME        Kyukichoketsuindaiichikagen
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Rehmannia root [DR:D06736], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Lindera root [DR:D06696], Cyperus rhizome [DR:D06719], Moutan bark [DR:D06788], Leonuri herba [DR:D06913], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], (Dry ginger [DR:D06744] | Processed ginger [DR:D06702]), Peony root [DR:D06739], Peach kernel [DR:D06769], Safflower [DR:D06717], Immature orange [DR:D06706], Cinnamon bark [DR:D06712], Achyranthes root [DR:D06722], Saussurea root [DR:D06795], Corydalis tuber [DR:D06686]
EFFICACY    Emmenagogue
DBLINKS     PubChem: 96025745
///
ENTRY       D09065            Formula   Drug
NAME        Kyoseihatekigan
COMPONENT   Forsythia fruit [DR:D04674], Platycodon root [DR:D06703], Glycyrrhiza [DR:D04365], Amomum seed [DR:D06743], Cnidium rhizome [DR:D06748], Myrobalan [DR:D09139], Gambir [DR:D06679], Peppermint [DR:D05431], Rhubarb [DR:D06756]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025746
///
ENTRY       D09066            Formula   Drug
NAME        Kyososan
COMPONENT   Perilla herb [DR:D06755], Schisandra fruit [DR:D06724], Areca peel [DR:D09184], Prunus mume fruit [DR:D09233], Apricot kernel [DR:D06708], Citrus unshiu peel [DR:D06764], Platycodon root [DR:D06703], Ephedra herb [DR:D06791], Mulberry bark [DR:D06753], Asini corii collas [DR:D06892], Glycyrrhiza [DR:D04365], Aster root [DR:D09138]
EFFICACY    Anti-inflammatory, Antitussive, Expectorant
DBLINKS     PubChem: 96025747
///
ENTRY       D09067            Formula   Drug
NAME        Kujinto
COMPONENT   Sophora root [DR:D06710]
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 96025748
///
ENTRY       D09068            Formula   Drug
NAME        Kufugedokusan;
            Kufugedokuto
COMPONENT   Saposhnikovia root [DR:D06787], Burdock fruit [DR:D06723], Forsythia fruit [DR:D04674], Schizonepeta spike [DR:D06711], (Notopterygium rhizome [DR:D06707] | Aralia root [DR:D10240]), Glycyrrhiza [DR:D04365], Platycodon root [DR:D06703], Gypsum [DR:D01728]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025749
///
ENTRY       D09069            Formula   Drug
NAME        Keikangan
COMPONENT   Chicken liver [DR:D12033], Powdered dioscorea rhizome [DR:D06735]
EFFICACY    Analeptic
DBLINKS     PubChem: 96025750
///
ENTRY       D09070            Formula   Drug
NAME        Keishikashakuyakushokyoninjinto
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772]
EFFICACY    Analgesic
DBLINKS     PubChem: 96025751
///
ENTRY       D09071            Formula   Drug
NAME        Bukuryoinkahange
COMPONENT   Poria sclerotium [DR:D06783], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Ginseng [DR:D06772], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Immature orange [DR:D06706], Pinellia tuber [DR:D06778]
EFFICACY    Anti-emetic, Anti-inflammatory, Diuretic, Stomachic
DBLINKS     PubChem: 96025752
///
ENTRY       D09072            Formula   Drug
NAME        Fukankinshokisan
COMPONENT   (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Ginger [DR:D06744], Pinellia tuber [DR:D06778], Patchouli [DR:D09125]
EFFICACY    Anti-emetic, Anti-inflammatory, Digestant, Stomachic
DBLINKS     PubChem: 96025753
///
ENTRY       D09073            Formula   Drug
NAME        Byakkoto
COMPONENT   Gypsum [DR:D01728], Anemarrhena rhizome [DR:D06761], Oryzae semen [DR:D06900], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-inflammatory, Antipruritic, Antipyretic
DBLINKS     PubChem: 96025754
///
ENTRY       D09074            Formula   Drug
NAME        Byakkokakeishito
COMPONENT   Gypsum [DR:D01728], Anemarrhena rhizome [DR:D06761], Oryzae semen [DR:D06900], Glycyrrhiza [DR:D04365], Cinnamon bark [DR:D06712]
EFFICACY    Analgesic, Anti-inflammatory, Antipsoriatic, Antipyretic
DBLINKS     PubChem: 96025755
///
ENTRY       D09075            Formula   Drug
NAME        Hachimishoyosan
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Poria sclerotium [DR:D06783], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Bupleurum root [DR:D06727], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Peppermint [DR:D05431]
EFFICACY    Analeptic, Emmenagogue, Sedative
DBLINKS     PubChem: 96025756
///
ENTRY       D09076            Formula   Drug
NAME        Hainoto
COMPONENT   Glycyrrhiza [DR:D04365], Platycodon root [DR:D06703], Ginger [DR:D06744], Jujube [DR:D06758]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025757
///
ENTRY       D09077            Formula   Drug
NAME        Hainosan
COMPONENT   Immature orange [DR:D06706], Peony root [DR:D06739], Platycodon root [DR:D06703]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025758
///
ENTRY       D09078            Formula   Drug
NAME        Dokkatsuto
COMPONENT   Araliae cardatae rhizoma [DR:D06909], Notopterygium rhizome [DR:D06707], Saposhnikovia root [DR:D06787], Cinnamon bark [DR:D06712], Rhubarb [DR:D06756], Alisma rhizome [DR:D06759], Japanese angelica root [DR:D06768], Peach kernel [DR:D06769], Forsythia fruit [DR:D04674], Sinomenium stem [DR:D06785], Phellodendron bark [DR:D06689], Glycyrrhiza [DR:D04365]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025759
///
ENTRY       D09079            Formula   Drug
NAME        Dokkatsukakkonto
COMPONENT   Pueraria root [DR:D06693], Ephedra herb [DR:D06791], Cinnamon bark [DR:D06712], Peony root [DR:D06739], Ginger [DR:D06744], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Araliae cardatae rhizoma [DR:D06909], Rehmannia root [DR:D06736]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025760
///
ENTRY       D09080            Formula   Drug
NAME        Tokibaimokujinganryo
COMPONENT   Japanese angelica root [DR:D06768], Fritillaria bulb [DR:D06774], Sophora root [DR:D06710]
EFFICACY    Antidysuria, Diuretic
DBLINKS     PubChem: 96025761
///
ENTRY       D09081            Formula   Drug
NAME        Tokishigyakuto
COMPONENT   Japanese angelica root [DR:D06768], Cinnamon bark [DR:D06712], Peony root [DR:D06739], Akebia stem [DR:D06794], Jujube [DR:D06758], Asiasarum root [DR:D06728], Glycyrrhiza [DR:D04365]
EFFICACY    Analgesic, Antidiarrheal
DBLINKS     PubChem: 96025762
///
ENTRY       D09082            Formula   Drug
NAME        Tokisan
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211]), Scutellaria root [DR:D06688], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780])
EFFICACY    Analeptic, Antiedemic, Antivertigo
DBLINKS     PubChem: 96025763
///
ENTRY       D09083            Formula   Drug
NAME        Chokoshiteito
COMPONENT   Persimmon calyx [DR:D07154], Cinnamon bark [DR:D06712], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Clove [DR:D03570], Alpinia offcinarum rhizome [DR:D06801], Saussurea root [DR:D06795], Agarwood [DR:D10234], Fennel [DR:D06683], Patchouli [DR:D09125], Magnolia bark [DR:D06720], Amomum seed [DR:D06743], Glycyrrhiza [DR:D04365], Boswellia gum substance [DR:D09245]
EFFICACY    Analeptic, Hiccup stopper
DBLINKS     PubChem: 96025764
///
ENTRY       D09084            Formula   Drug
NAME        Chuoko
COMPONENT   Sesame oil [DR:D03314], Yellow beewax [DR:D04968], Termeric [DR:D06695], Phellodendron bark [DR:D06689]
EFFICACY    Analgesic (topical)
DBLINKS     PubChem: 96025765
///
ENTRY       D09085            Formula   Drug
NAME        Daihangeto
COMPONENT   Pinellia tuber [DR:D06778], Ginseng [DR:D06772], Honey [DR:D06776]
EFFICACY    Anti-emetic
DBLINKS     PubChem: 96025766
///
ENTRY       D09087            Formula   Drug
NAME        Soshikokito
COMPONENT   (Perilla herb [DR:D06755] | Perilla fruit [DR:D09447]), Magnolia bark [DR:D06720], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Japanese angelica root [DR:D06768], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Peucedani radix [DR:D06905], Cinnamon bark [DR:D06712]
EFFICACY    Antiasthmatic, Anti-inflammatory
DBLINKS     PubChem: 96025767
///
ENTRY       D09088            Formula   Drug
NAME        Senshibyakujutsusan
COMPONENT   (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Pueraria root [DR:D06693], Ginseng [DR:D06772], Patchouli [DR:D09125], Saussurea root [DR:D06795], Glycyrrhiza [DR:D04365]
EFFICACY    Antidiarrheal, Anti-emetic, Digestant
DBLINKS     PubChem: 96025768
///
ENTRY       D09089            Formula   Drug
NAME        Senkinkeimeisan
COMPONENT   Rhubarb [DR:D06756], Peach kernel [DR:D06769], Japanese angelica root [DR:D06768]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025769
///
ENTRY       D09090            Formula   Drug
NAME        Sesshoin
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211]), (Cinnamon bark [DR:D06712] | Cinnamon twig [DR:D10232]), Moutan bark [DR:D06788], Peach kernel [DR:D06769], Corydalis tuber [DR:D06686], Achyranthes root [DR:D06722], Safflower [DR:D06717]
EFFICACY    Analgesic, Anti-inflammatory, Emmenagogue
DBLINKS     PubChem: 96025770
///
ENTRY       D09091            Formula   Drug
NAME        Seijokentsuto;
            Kufushokutsuto
COMPONENT   Ophiopogon tuber [DR:D06775], Scutellaria root [DR:D06688], Notopterygium rhizome [DR:D06707], Araliae cardatae rhizoma [DR:D06909], Saposhnikovia root [DR:D06787], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Japanese angelica root [DR:D06768], (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211]), Angelica dahurica root [DR:D06779], Vitex fruit [DR:D09191], Asiasarum root [DR:D06728], Glycyrrhiza [DR:D04365], Ligusticum root [DR:D09297], Chrysanthemum flower [DR:D06704], Ginger [DR:D06744]
EFFICACY    Analgesic
DBLINKS     PubChem: 96025771
///
ENTRY       D09092            Formula   Drug
NAME        Seishitsuketanto
COMPONENT   Arisaematis tuber [DR:D06908], Scutellaria root [DR:D06688], Ginger [DR:D06744], Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Glycyrrhiza [DR:D04365], Notopterygium rhizome [DR:D06707], Angelica dahurica root [DR:D06779], Brassica hirta seed [DR:D09223], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780])
EFFICACY    Analgesic
DBLINKS     PubChem: 96025772
///
ENTRY       D09093            Formula   Drug
NAME        Seikiankaito
COMPONENT   Bupleurum root [DR:D06727], Scutellaria root [DR:D06688], Pinellia tuber [DR:D06778], Ginger [DR:D06744], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Digenea [DR:D06792], Ophiopogon tuber [DR:D06775]
EFFICACY    Ascaricide
DBLINKS     PubChem: 96025773
///
ENTRY       D09094            Formula   Drug
NAME        Jinryobyakujutsusan;
            Jinreibyakujutsusan
COMPONENT   Ginseng [DR:D06772], Poria sclerotium [DR:D06783], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Coix seed [DR:D06798], Dolichos seed [DR:D06813], Nelumbo seed [DR:D06803], Platycodon root [DR:D06703], Amomum seed [DR:D06743], Glycyrrhiza [DR:D04365], Dioscorea rhizome [DR:D06735]
EFFICACY    Analeptic, Antidiarrheal, Digestant, Stomachic
DBLINKS     PubChem: 96025774
///
ENTRY       D09095            Formula   Drug
NAME        Keibohaidokusan
COMPONENT   Schizonepeta spike [DR:D06711], Saposhnikovia root [DR:D06787], Notopterygium rhizome [DR:D06707], Araliae cardatae rhizoma [DR:D06909], Bupleurum root [DR:D06727], Peppermint [DR:D05431], Forsythia fruit [DR:D04674], Platycodon root [DR:D06703], Immature orange [DR:D06706], (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211]), Peucedani radix [DR:D06905], Lonicera flower [DR:D09140], Glycyrrhiza [DR:D04365], Dry ginger [DR:D06744]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025775
///
ENTRY       D09096            Formula   Drug
NAME        Keimeisankabukuryo
COMPONENT   Areca [DR:D06782], Chaenomeles fruit [DR:D09192], Aurantii nobilis pericarpium [DR:D06897], Platycodon root [DR:D06703], Evodia fruit [DR:D00173], Perilla herb [DR:D06755], Dry ginger [DR:D06744], Poria sclerotium [DR:D06783]
EFFICACY    Analgesic
DBLINKS     PubChem: 96025776
///
ENTRY       D09097            Formula   Drug
NAME        Kenchuto
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Cinnamon bark [DR:D06712], Jujube [DR:D06758], Peony root [DR:D06739], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 96025777
///
ENTRY       D09098            Formula   Drug
NAME        Kojito
COMPONENT   Cinnamon bark [DR:D06712], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Peach kernel [DR:D06769], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Dry ginger [DR:D06744]
EFFICACY    Emmenagogue, Sedative
DBLINKS     PubChem: 96025778
///
ENTRY       D09099            Formula   Drug
NAME        Koshaheiisan
COMPONENT   (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Ginger [DR:D06744], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Cyperus rhizome [DR:D06719], Amomum seed [DR:D06743], Patchouli [DR:D09125]
EFFICACY    Anti-inflammatory, Digestant, Stomachic
DBLINKS     PubChem: 96025779
///
ENTRY       D09100            Formula   Drug
NAME        Koshayoito
COMPONENT   Ginseng [DR:D06772], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Dry ginger [DR:D06744], Atractylodes lancea rhizome [DR:D06752], Magnolia bark [DR:D06720], Citrus unshiu peel [DR:D06764], Saussurea root [DR:D06795], Amomi rotundi fructus [DR:D09247], Cyperus rhizome [DR:D06719], Amomum seed [DR:D06743]
EFFICACY    Stomachic
DBLINKS     PubChem: 96025780
///
ENTRY       D09101            Formula   Drug
NAME        Kosharikkunshito
COMPONENT   Ginseng [DR:D06772], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Jujube [DR:D06758], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Cyperus rhizome [DR:D06719], Amomum seed [DR:D06743], Patchouli [DR:D09125]
EFFICACY    Analgesic, Anti-inflammatory, Digestant, Stomachic
DBLINKS     PubChem: 96025781
///
ENTRY       D09102            Formula   Drug
NAME        Kobokushokyohangeninjinkanzoto
COMPONENT   Magnolia bark [DR:D06720], Ginger [DR:D06744], Pinellia tuber [DR:D06778], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-emetic, Stomachic
DBLINKS     PubChem: 96025782
///
ENTRY       D09103            Formula   Drug
NAME        Goshitsusan
COMPONENT   Achyranthes root [DR:D06722], Cinnamon bark [DR:D06712], Peony root [DR:D06739], Japanese angelica root [DR:D06768], Moutan bark [DR:D06788], Peach kernel [DR:D06769], Corydalis tuber [DR:D06686], Saussurea root [DR:D06795]
EFFICACY    Analgesic, Emmenagogue
DBLINKS     PubChem: 96025783
///
ENTRY       D09104            Formula   Drug
NAME        Gomotsugedokusan
COMPONENT   (Cnidium rhizome [DR:D06748] | Chinese cnidium rhizome [DR:D09211]), Lonicera flower [DR:D09140], Houttuynia herb [DR:D06742], Rhubarb [DR:D06756], Schizonepeta spike [DR:D06711]
EFFICACY    Anti-inflammatory, Antipruritic
DBLINKS     PubChem: 96025784
///
ENTRY       D09105            Formula   Drug
NAME        Saishakurikkunshito
COMPONENT   Ginseng [DR:D06772], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Poria sclerotium [DR:D06783], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Bupleurum root [DR:D06727], Peony root [DR:D06739]
EFFICACY    Analgesic, Anti-inflammatory, Anti-emetic
DBLINKS     PubChem: 96025785
///
ENTRY       D09106            Formula   Drug
NAME        Satotsuko
COMPONENT   Bitumen, Yellow beewax [DR:D04968], Lard [DR:D05301], Sesame oil [DR:D03314]
EFFICACY    Anti-inflammatory, Pus discharge
DBLINKS     PubChem: 96025786
///
ENTRY       D09107            Formula   Drug
NAME        Jiketsujunchoto
COMPONENT   Japanese angelica root [DR:D06768], Rehmannia root [DR:D06736], Peach kernel [DR:D06769], Peony root [DR:D06739], Immature orange [DR:D06706], Leek [DR:D12039], Rhubarb [DR:D06756], Safflower [DR:D06717]
EFFICACY    Analgesic, Antipyretic, Laxative
DBLINKS     PubChem: 96025787
///
ENTRY       D09109            Formula   Drug
NAME        Shiteito
COMPONENT   Clove [DR:D03570], Persimmon calyx [DR:D07154], Ginger [DR:D06744]
EFFICACY    Hiccup stopper
DBLINKS     PubChem: 96025789
///
ENTRY       D09110            Formula   Drug
NAME        Shakosaito;
            Sammishakosaito
COMPONENT   Digenea [DR:D06792], Rhubarb [DR:D06756], Glycyrrhiza [DR:D04365]
EFFICACY    Ascaricide
DBLINKS     PubChem: 96025790
///
ENTRY       D09111            Formula   Drug
NAME        Jashoshito
COMPONENT   Cnidium monnieri fruit [DR:D06740], Japanese angelica root [DR:D06768], Clematis root [DR:D06694], Sophora root [DR:D06710]
EFFICACY    Antipruritic
DBLINKS     PubChem: 96025791
///
ENTRY       D09112            Formula   Drug
NAME        Jogan'ippo
COMPONENT   Allume [DR:D12045], Glycyrrhiza [DR:D04365], Coptis rhizome [DR:D00092], Phellodendron bark [DR:D06689], Safflower [DR:D06717]
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 96025792
///
ENTRY       D09113            Formula   Drug
NAME        Shokyoshashinto
COMPONENT   Pinellia tuber [DR:D06778], Ginseng [DR:D06772], Scutellaria root [DR:D06688], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Coptis rhizome [DR:D00092], Processed ginger [DR:D06702], Ginger [DR:D06744]
EFFICACY    Analgesic, Antidiarrheal, Anti-emetic, Digestant, Stomachic
DBLINKS     PubChem: 96025793
///
ENTRY       D09114            Formula   Drug
NAME        Jingyobofuto
COMPONENT   Gentiana macrophylla root [DR:D10233], Alisma rhizome [DR:D06759], Citrus unshiu peel [DR:D06764], Bupleurum root [DR:D06727], Saposhnikovia root [DR:D06787], Japanese angelica root [DR:D06768], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Glycyrrhiza [DR:D04365], Phellodendron bark [DR:D06689], Cimicifuga rhizome [DR:D06745], Rhubarb [DR:D06756], Peach kernel [DR:D06769], Safflower [DR:D06717]
EFFICACY    Analgesic, Hemorrhoid
DBLINKS     PubChem: 96025794
///
ENTRY       D09115            Formula   Drug
NAME        Jingyokyokatsuto
COMPONENT   Gentiana macrophylla root [DR:D10233], Notopterygium rhizome [DR:D06707], Astragalus root [DR:D06687], Saposhnikovia root [DR:D06787], Cimicifuga rhizome [DR:D06745], Glycyrrhiza [DR:D04365], Ephedra herb [DR:D06791], Bupleurum root [DR:D06727], Ligusticum root [DR:D09297], Asiasarum root [DR:D06728], Safflower [DR:D06717]
EFFICACY    Antipruritic, Hemorrhoid
DBLINKS     PubChem: 96025795
///
ENTRY       D09116            Formula   Drug
NAME        Bukuryukanto
COMPONENT   Bukuryukan, Pinellia tuber [DR:D06778], Ginger [DR:D06744], Poria sclerotium [DR:D06783]
EFFICACY    Anti-emetic
DBLINKS     PubChem: 96025796
///
ENTRY       D09117            Formula   Drug
NAME        Shoyosan
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Poria sclerotium [DR:D06783], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Bupleurum root [DR:D06727], Glycyrrhiza [DR:D04365], Dry ginger [DR:D06744], Peppermint [DR:D05431]
EFFICACY    Analeptic, Emmenagogue, Sedative
DBLINKS     PubChem: 96025797
///
ENTRY       D09118            Formula   Drug
NAME        Shobaito
COMPONENT   Prunus mume fruit [DR:D09233], Zanthoxylum fruit [DR:D06733], Areca [DR:D06782], Immature orange [DR:D06706], Saussurea root [DR:D06795], Amomum seed [DR:D06743], Cyperus rhizome [DR:D06719], Cinnamon bark [DR:D06712], Toosendan fruit [DR:D10236], Magnolia bark [DR:D06720], Glycyrrhiza [DR:D04365], Processed ginger [DR:D06702]
EFFICACY    Ascaricide
DBLINKS     PubChem: 96025798
///
ENTRY       D09119            Formula   Drug
NAME        Shojokito
COMPONENT   Rhubarb [DR:D06756], Immature orange [DR:D06706], Magnolia bark [DR:D06720]
EFFICACY    Laxative
DBLINKS     PubChem: 96025799
///
ENTRY       D09120            Formula   Drug
NAME        Shoseiryutokasekko
COMPONENT   Ephedra herb [DR:D06791], Peony root [DR:D06739], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365], Cinnamon bark [DR:D06712], Asiasarum root [DR:D06728], Schisandra fruit [DR:D06724], Pinellia tuber [DR:D06778], Gypsum [DR:D01728]
EFFICACY    Antiasthmatic, Antiedemic, Anti-inflammatory, Antitussive, Expectorant
DBLINKS     PubChem: 96025800
///
ENTRY       D09121            Formula   Drug
NAME        Shoseiryutogomakyokansekito;
            Shoseiryutokakyoninsekko
COMPONENT   Ephedra herb [DR:D06791], Peony root [DR:D06739], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365], Cinnamon bark [DR:D06712], Asiasarum root [DR:D06728], Schisandra fruit [DR:D06724], Pinellia tuber [DR:D06778], Apricot kernel [DR:D06708], Gypsum [DR:D01728]
EFFICACY    Antiasthmatic, Antitussive
DBLINKS     PubChem: 96025801
///
ENTRY       D09122            Crude     Drug
NAME        Nardostachytis rhizoma;
            Nardostachys root
COMPONENT   Valeranone [CPD:C16813], d-Nardostachone, Jatamansin, Oroselol
SOURCE      Nardostachys chinensis [TAX:179860]
EFFICACY    Analgesic, Sedative
COMMENT     Valerianaceae (valerian family) Nardostachys root and rhizome
///
ENTRY       D09123            Crude     Drug
NAME        Turtle shell;
            Fresh-water turtle plastron;
            Tortoise plastron
COMPONENT   Colloid, Fat, calcium salt
SOURCE      Chinemys reevesii [TAX:260615]
EFFICACY    Analeptic
COMMENT     Geoemydidae Turtle plastron
///
ENTRY       D09124            Crude     Drug
NAME        Dianthus above ground part;
            Dianthus herb
SOURCE      Dianthus superbus [TAX:288950], Dianthus chinensis [TAX:118431]
EFFICACY    Diuretic, Emmenagogue
COMMENT     Caryophyllaceae (pink family) Dianthus above ground part (anthesis) and dried herb
///
ENTRY       D09125            Crude     Drug
NAME        Pogostemon herb (JP18)
COMPONENT   Essential oil, Patchouli alcohol [CPD:C09705]
SOURCE      Pogostemon cablin [TAX:28511]
REMARK      Therapeutic category: 5100
            Product: D09125<JP>
EFFICACY    Antidiarrheal, Antipyretic, Gastric secretion accelarator
COMMENT     Lamiaceae (mint family) Pogostemon cablin above ground part
DBLINKS     PubChem: 96025805
///
ENTRY       D09126            Crude     Drug
NAME        Melia bark
COMPONENT   Toosendanin, Sendanin, Melianone, Melianol, Meliantriol, Margosin, Ascarol, Nimbin, Vanillic acid [CPD:C06672], DL-Catechol [CPD:C00090], Nimbiol, Melianin A, B
SOURCE      Melia azedarach [TAX:155640], Melia toosendan [TAX:71608]
EFFICACY    Anthelmintic
COMMENT     Meliaceae (mahogany family) Melia bark or root bark
///
ENTRY       D09127            Crude     Drug
NAME        Scrophularia root (Non-JPS);
            Scroplulariae radix;
            Ningpo figwort root
COMPONENT   Iridoid glucoside, Cinnamic acid esters, Harpagide, Phytosterol
SOURCE      Scrophularia ningpoensis[TAX:291326]
REMARK      Therapeutic category: 5100
            Product: D09127<JP>
EFFICACY    Anti-inflammatory, Antipyretic, Sedative
COMMENT     Scrophulariaceae (figwort family) Scrophularia ningpoensis root (dried); Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025807
///
ENTRY       D09128            Crude     Drug
NAME        Citron
SOURCE      Citrus medica [TAX:171251], Citrus wilsonii, Citrus [TAX:2706]
EFFICACY    Stomachic
COMMENT     Rutaceae (rue family) Citrus medica, Citrus wilsonii fruit
///
ENTRY       D09129            Crude     Drug
NAME        Gecko
SOURCE      Gekko gecko [TAX:36310]
EFFICACY    Analeptic, Antitussive
COMMENT     Gekkonidae Gekko gecko (dried)
///
ENTRY       D09130            Crude     Drug
NAME        Polygonum cuspidatum root
SOURCE      Polygonum cuspidatum [TAX:83819]
EFFICACY    Antitussive, Hemostatic, Sedative
COMMENT     Polygonaceae (buckwheat family) Polygonum cuspidatum root
///
ENTRY       D09131            Crude     Drug
NAME        Coriandrum sativum fruit;
            coriander
COMPONENT   D-Linalool, Pinene [CPD:C06077], Bornyl acetate [CPD:C11338]
SOURCE      Coriandrum sativum [TAX:4047]
EFFICACY    Digestant, Stomachic
COMMENT     Apiaceae (carrot family) Coriandrum sativum mature fruit (dried)
///
ENTRY       D09132            Crude     Drug
NAME        Walnut
SOURCE      Juglans regia [TAX:51240]
EFFICACY    Analeptic
COMMENT     Juglandaceae (walnut family) English walnut
///
ENTRY       D09133            Crude     Drug
NAME        Gallnut;
            Sumac gallnut
COMPONENT   Gallotannin [CPD:C17458], Pentagalloyl-beta-glucose, Hexagalloyl-beta-glucose, Heptagalloyl-beta-glucose, Octagalloyl-beta-glucose, Nonagalloylglucose, Decagalloylglucose, Gallate [CPD:C01424], m-Digallic acid
SOURCE      Rhus javanica [TAX:210348]
EFFICACY    Astringent, Hemostatic
COMMENT     Simaroubaceae (quassia family) Rhus javanica leaf gallnut (dried)
///
ENTRY       D09134            Crude     Drug
NAME        Trogopterus feces;
            Flying squirrel feces
COMPONENT   Resin, Urea [CPD:C00086], Urate [CPD:C00366]
SOURCE      Trogopterus xanthipes [TAX:226819], Pteromys volans [TAX:55152]
EFFICACY    Blood circulation promotor
COMMENT     Petaurista flying squirrel feces
///
ENTRY       D09135            Crude     Drug
NAME        Fenugreek seed
COMPONENT   Trigonelline [CPD:C01004], Choline [CPD:C00114], Thiamine [CPD:C00378], Protein [CPD:C00017], Mucilaginous
SOURCE      Trigonella foenum-graecum [TAX:78534] 
EFFICACY    Intestinal regulator
COMMENT     Fabaceae (pea family) Fenugreek seed
///
ENTRY       D09136            Crude     Drug
NAME        Cynomorium herb
SOURCE      Cynomorium coccineum [TAX:51503]
EFFICACY    Analeptic
COMMENT     Cynomoriaceae (cynomorium family) Cynomorium whole herb
///
ENTRY       D09137            Crude     Drug
NAME        Sparganium tuber
SOURCE      Sparganium stoloniferum [TAX:203643], Sparganium simplex, Sparganium stenophyllum, Sparganium [TAX:4729]
EFFICACY    Stomachic
COMMENT     Sparganiaceae (bur-reed family) Sparganium stoloniferum, Sparganium simplex, Sparganium stenophyllum tuber removed cortex (dried)
///
ENTRY       D09138            Crude     Drug
NAME        Aster root (Non-JPS);
            Aster root and rhizome;
            Asteris radix
COMPONENT   Triterpenoid [CPD:C06085], Friedelin [CPD:C08626], Shionone, Triterpenoid saponin, Astersaponin, Quercetin [CPD:C00389], Prosapogenin, epi-Friedelanol [CPD:C17123], Lachnophyllol [CPD:C17965], Anethole [CPD:C10428], Lachnophyllol acetate, Astersaponin, Essential oil
SOURCE      Aster tataricus [TAX:588669]
REMARK      Therapeutic category: 5100
            Product: D09138<JP>
EFFICACY    Antitussive, Diuretic, Expectorant
COMMENT     Asteraceae (daisy family) Aster tataricus root and rhizome; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025818
///
ENTRY       D09139            Crude     Drug
NAME        Myrobalan fruit (Non-JPS);
            Myrobalan;
            Chebulae fructus
COMPONENT   Tannin, Ellagitannin, Chebulinic acid [CPD:C10215], Chebulagic acid [CPD:C10214], Ellagic acid [CPD:C10788], Gallate [CPD:C01424], Luteoic acid
SOURCE      Terminalia chebula [TAX:155022]
REMARK      Therapeutic category: 5100
            Product: D09139<JP>
EFFICACY    Antidiarrheal, Astringent, Sedative
COMMENT     Combretaceae (Indian-almond family) Terminalia chebula fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025819
///
ENTRY       D09140            Crude     Drug
NAME        Lonicera flower (Non-JPS);
            Lonicera flower bud;
            Lonicerae flos
COMPONENT   Flavonoid [CPD:C01579], Luteolin [CPD:C01514], Inositol [CPD:C00137], Wax, Ceryl alcohol, Phytosterol, Tannin, Sterin, Arachic acid, Myristic acid [CPD:C06424], Elaidic acid [CPD:C01712], Linolenic acid [CPD:C06426 C06427], Linolic acid, Lonicerin [CPD:C17557]
SOURCE      Lonicera japonica [TAX:105884]
REMARK      Therapeutic category: 5100
            Product: D09140<JP>
EFFICACY    Antibacterial, Antidote, Anti-inflammatory, Diuretic
COMMENT     Caprifoliaceae (honeysuckle family) Lonicera japonica flower bud; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025820
///
ENTRY       D09141            Crude     Drug
NAME        Quisqualis fruit;
            Rangoon creeper fruit
COMPONENT   Palmitic acid [CPD:C00249], Pentosan [CPD:C06016], Malate [CPD:C00711], Citrate [CPD:C00158], Succinate [CPD:C00042], N-Methylnicotinate [CPD:C01004], Quisqualic acid [CPD:C08296], Oleanic acid, Phytosterol, Sugar, Glucosazon
SOURCE      Quisqualis indica [TAX:3956]
EFFICACY    Anthelmintic
COMMENT     Combretaceae (Indian-almond family) Rangoon creeper fruit
///
ENTRY       D09142            Crude     Drug
NAME        Magnetite
EFFICACY    Central nervous system depressant
COMMENT     Magnetite
///
ENTRY       D09143            Crude     Drug
NAME        Musk
COMPONENT   Muscone, Muscopyridine, Normuscone, Androstane [CPD:C01554], 5alpha-Androstane-3,17-dione [CPD:C00674], 5beta-Androstane-3,17-dione [CPD:C03772], 3alpha-Hydroxy-5alpha-androstane [CPD:C14671], 3beta-Hydroxy-5alpha-androstane-17-one, 3alpha-Hydroxy-5beta-androstane [CPD:C14552], 3beta-Hydroxyandrost-5-en-17-one [CPD:C01227], Androst-4-one-3,7-dione, 5alpha-Androstane-3beta,17alpha-diol, 5beta-Androstane-3alpha,17beta-diol, 5beta-Androstane-3alpha,17alpha-diol, Androsta-4,6-diene-3,17-dione, Musclide A1, A2, B, Cholesterol [CPD:C00187], Cholestanol, Cholest-4-en-3-one [CPD:C00599], Fatty acid
SOURCE      Moschus moschiferus [TAX:68415]
EFFICACY    Cardiotonic
COMMENT     Cervidae Gland secretion of the male musk deer
///
ENTRY       D09144            Crude     Drug
NAME        Adenophora root (Non-JPS);
            Adenophrae radix
COMPONENT   Essential oil, Borneol [CPD:C01411], Bornyl acetate [CPD:C09837 C11338], Linalool [CPD:C11388 C11389], D-Camphor [CPD:C00808], Nerolidol [CPD:C09704]
SOURCE      Adenophora tetraphylla [TAX:187269], Adenophora stricta [TAX:82279], Adenophora hunanensis [TAX:187270], Adenophora triphylla [TAX:187269]
REMARK      Therapeutic category: 5100
            Product: D09144<JP>
EFFICACY    Analeptic, Antitussive, Expectorant
COMMENT     Campanulaceae (bellflower family) Adenophora tetraphylla, Adenophora stricta, Adenophora hunanensis, Adenophora triphylla root; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025824
///
ENTRY       D09145            Crude     Drug
NAME        Earthworm (Non-JPS);
            Lumbricus
COMPONENT   Lumbritin, Terrestro-lumbrilysin, Lumbrofebrin, Arachidonic acid [CPD:C00219]
SOURCE      Pheretima aspergillum [TAX:320991], Pheretima [TAX:6401]
EFFICACY    Antihypertensive, Antipyretic, Bronchodilator
COMMENT     Megascolecidae Pheretima aspergillum or other related species; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025825
///
ENTRY       D09146            Crude     Drug
NAME        Medicated leaven
COMPONENT   Essential oil, Glucosides, Fatty oils, Amylase [DR:D02831], Protease
SOURCE      Triticum sativum, Triticum [TAX:4564], Vigna angularis [TAX:3914], Prunus armeniaca[TAX:36596], Artemisia apiacea [TAX:262982], Xanthium strumarium [TAX:318068], Persicaria hydropiper [TAX:46901]
REMARK      Therapeutic category: 5100
            Product: D09146<JP>
EFFICACY    Digestant, Stomachic
COMMENT     Mixed, compressed, shaped, and fermented for several days Poaceae (grass family) rice malt (or wheat), Fabaceae (pea family) azuki bean, Rosaceae (rose family) Prunus armeniaca seed, Asteraceae (daisy family) Artemisia apiacea juice, Asteraceae (daisy family) Xanthium strumarium juice, and Polygonaceae (buckwheat family) Persicaria hydropiper juice (dried)
DBLINKS     PubChem: 96025826
///
ENTRY       D09149            Crude     Drug
NAME        Prepared soybean
COMPONENT   Fat, Protein [CPD:C00017]
SOURCE      Glycine max [TAX:3847]
EFFICACY    Sedative, Stomachic
COMMENT     Fermented Fabaceae (pea family) Glycine max seed
///
ENTRY       D09150            Crude     Drug
NAME        Pyrrosia leaf
COMPONENT   Diploptene [CPD:C06310]
SOURCE      Pyrrosia lingua [TAX:187374], Pyrrosia sheareri, Pyrrosia [TAX:156491]
EFFICACY    Anti-inflammatory, Diuretic
COMMENT     Polypodiaceae Pyrrosia leaf
///
ENTRY       D09151            Crude     Drug
NAME        Acorus gramineus rhizome (Non-JPS);
            Acori graminei rhizoma
COMPONENT   beta-Asarone [CPD:C10430], Asarone, Organic acid, Methyleugenol [CPD:C10454], Sesquiterpenes, Eugenol [CPD:C10453], n-Heptylic acid, Asarylaldehyde, Parasarone, Calameone, Calamene, Calamone, Acorone, Acoroxide
SOURCE      Acorus gramineus [TAX:55184], Acorus tatarinowii [TAX:123564]
EFFICACY    Analgesic, Sedative, Stomachic
COMMENT     Acoraceae (sweet flag family) Acorus gramineus, Acorus tatarinowii rhizome; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025831
///
ENTRY       D09152            Crude     Drug
NAME        Dendrobium
COMPONENT   Dendrobine [CPD:C09943], 6-Hydroxydendrobine, Dendroxine, 6-Hydroxydendroxine, 4-Hydroxydendroxine, Dendrine, Dendramine, Nobilonine, Nobilomethylene
SOURCE      Dendrobium officinale [TAX:142615], Dendrobium nobile [TAX:94219]
EFFICACY    Analeptic, Anti-inflammatory
COMMENT     Ruscaceae (lily-of-the-valley family) Dendrobium stem
///
ENTRY       D09153            Crude     Drug
NAME        Elder
SOURCE      Sambucus williamsii [TAX:180062], Sambucus sieboldiana [TAX:45463]
EFFICACY    Diuretic
COMMENT     Adoxaceae (moschatel family) Sambucus stem
///
ENTRY       D09154            Crude     Drug
NAME        Madder root;
            Rubia root
COMPONENT   Alizarin, Rubierythric acid, Purpurin [CPD:C10395], Pseudopurpurin [CPD:C10394], Xanthopurpurin, Munjistin
SOURCE      Rubia cordifolia [TAX:339321]
EFFICACY    Diuretic, Emmenagogue, Hemostatic
COMMENT     Rubiaceae (madder family) Rubia cordifolia root
///
ENTRY       D09155            Crude     Drug
NAME        Inula flower
COMPONENT   Taraxasterol [CPD:C08636]
SOURCE      Inula japonica [TAX:453958], Inula linariaefolia, Inula britannica [TAX:119176], Inula [TAX:41589]
EFFICACY    Antitussive, Expectorant
COMMENT     Asteraceae (daisy family) Inula flower
///
ENTRY       D09156            Crude     Drug
NAME        Mantidae mantis egg-case
SOURCE      Paratenodera sinensis, Statilia maculata [TAX:64626], Mantis religiosa [TAX:7507], Hierodula patellifera, Hierodula [TAX:267121]
EFFICACY    Antidiuretic
COMMENT     Mantidae mantis egg-case (egg sheath)
///
ENTRY       D09157            Crude     Drug
NAME        Star anise
COMPONENT   Anethole [CPD:C10428], Pinene [CPD:C06077], alpha-Phellandrene [CPD:C09875 C11391], beta-Phellandrene [CPD:C09877 C11392], 1,8-Cineole [CPD:C09844], Limonene [CPD:C06078], Hydroquinone monoethyl ether, Safrole [CPD:C10490], Anisketone, Anisic aldehyde, Anisic acid [CPD:C02519], Methyl chavicol, Protocatechuic acid [CPD:C00230]
SOURCE      Illicium verum [TAX:124778]
EFFICACY    Digestant, Stomachic
COMMENT     Schisandraceae (schisandra family) Illicium verum fruit
///
ENTRY       D09158            Crude     Drug
NAME        Salvia miltiorrhiza root (JP18);
            Salvia miltiorrhizae radix
SOURCE      Salvia miltiorrhiza [TAX:226208]
REMARK      Therapeutic category: 5100
            Product: D09158<JP>
EFFICACY    Analgesic, Antihypertensive, Sedative, Vasodilator
COMMENT     Lamiaceae (mint family) Salvia miltiorrhiza root
DBLINKS     PubChem: 96025838
///
ENTRY       D09159            Crude     Drug
NAME        Sanguisorbae radix;
            Sanguisorba root;
            Burnet root
COMPONENT   Sanguisorbin, Ziyu-glycoside I, II, Tannin, Vitamin A [CPD:C00473]
SOURCE      Sanguisorba officinalis [TAX:137457]
EFFICACY    Antibacterial
COMMENT     Rosaceae (rose family) Burnet root
///
ENTRY       D09160            Crude     Drug
NAME        Dayflower
SOURCE      Commelina communis [TAX:4744]
EFFICACY    Antipyretic, Diuretic
COMMENT     Commelinaceae (spiderwort family) Commelina communis whole herb
///
ENTRY       D09161            Crude     Drug
NAME        Descurainia seed;
            Lepidium seed
SOURCE      Descurainia sophia [TAX:89411], Lepidium apetalum [TAX:153459]
EFFICACY    Diuretic, Expectorant, Laxative
COMMENT     Brassicaceae (mustard family) Descurainia, Lepidium seed
///
ENTRY       D09162            Crude     Drug
NAME        Agglomerative substance of Bamboo
SOURCE      Bambusa textilis [TAX:318051]
EFFICACY    Expectorant, Sedative
COMMENT     Poaceae (grass family) Bambusa agglomerative substance (dried)
///
ENTRY       D09163            Crude     Drug
NAME        Sichuan-pepper;
            Zanthoxylum schinifolium fruit
SOURCE      Zanthoxylum schinifolium [TAX:354530] 
EFFICACY    Diuretic, Stomachic
COMMENT     Rutaceae (rue family) Zanthoxylum schinifolium fruit
///
ENTRY       D09164            Crude     Drug
NAME        Male seal sex organ
SOURCE      Phoca vitulina [TAX:9720], Callorhinus ursinus [TAX:34884]
EFFICACY    Analeptic
COMMENT     Phocidae Phoca, Otariidae Callorhinus testis and penis
///
ENTRY       D09165            Crude     Drug
NAME        Hippocampus;
            Seahorse
SOURCE      Hippocampus kelloggi [TAX:109286], Hippocampus histrix [TAX:109284], Hippocampus kuda [TAX:103715],  Hippocampus trimaculatus [TAX:109291]
EFFICACY    Analeptic, Analgesic, Blood circulation promotor
COMMENT     Syngnathidae Hippocampus extirpated organ (dried)
///
ENTRY       D09166            Crude     Drug
NAME        Codonopsis root (JP18);
            Codonopsis radix
SOURCE      Codonopsis pilosula [TAX:86864], Codonopsis tangshen [TAX:94284]
REMARK      Therapeutic category: 5100
            Product: D09166<JP>
EFFICACY    Analeptic, Stomachic
COMMENT     Campanulaceae (bellflower family) Codonopsis root
DBLINKS     PubChem: 96025846
///
ENTRY       D09168            Crude     Drug
NAME        Plant worm;
            Vegetative wasp;
            Cordyceps sinensis
COMPONENT   Mannitol [CPD:C00392], Ergosterol [CPD:C01694], Cholesterol [CPD:C00187], Campesterol [CPD:C01789], Sitosterol [CPD:C01753], Dihydrobrassicasterol
SOURCE      Hepialus armoricanus [TAX:92013], Cordyceps sinensis [TAX:72228]
EFFICACY    Analeptic
COMMENT     Hepialidae Hepialus larva parasitized by Clavicipitaceae Cordyceps sinensis
///
ENTRY       D09169            Crude     Drug
NAME        Dodder seed;
            Cuscuta seed
SOURCE      Cuscuta chinensis [TAX:267557], Cuscuta japonica [TAX:81913]
EFFICACY    Analeptic
COMMENT     Convolvulaceae (morning-glory family) Cuscuta seed
///
ENTRY       D09170            Crude     Drug
NAME        Oriental arborvitae kernel
COMPONENT   Fatty oil, Saponin
SOURCE      Thuja orientalis [TAX:58046]
COMMENT     Cupressaceae (cypress family) Oriental arborvitae kernel
///
ENTRY       D09171            Crude     Drug
NAME        Dictamnus root bark
COMPONENT   Dictamine, Skimmianine [CPD:C10740], Limonin [CPD:C03514], Obacunone [CPD:C08775], Obacunoic acid, Fraxinellone, Trigonelline [CPD:C01004], Choline [CPD:C00114], Dictamnolide, Campesterol [CPD:C01789], Sitosterol [CPD:C01753]
SOURCE      Dictamnus dasycarpus [TAX:77005]
EFFICACY    Analgesic, Antidote, Antipyretic, Choleretic
COMMENT     Rutaceae (rue family) Dictamnus root bark
///
ENTRY       D09172            Crude     Drug
NAME        Morinda root
SOURCE      Morinda officinalis [TAX:266091]
EFFICACY    Analeptic
COMMENT     Rubiaceae (madder family) Morinda root
///
ENTRY       D09173            Crude     Drug
NAME        Chinese lobelia
COMPONENT   Lobeline [CPD:C07475], Lobelanine [CPD:C10157], Lobelanidine [CPD:C10156], Isolobelanine, Lobelinin
SOURCE      Lobelia chinensis [TAX:368926]
EFFICACY    Diuretic, Respiratory stimulant
COMMENT     Campanulaceae (bellflower family) Chinese lobelia whole herb
///
ENTRY       D09174            Crude     Drug
NAME        Dioscorea hypoglauca, Dioscorea tokoro rhizome
COMPONENT   Dioscin [CPD:C08897], Gracillin [CPD:C08901], Tokoronin [CPD:C08916], Yononin, Dioscorea-sapotoxin A, B
SOURCE      Dioscorea hypoglauca [TAX:357960], Dioscorea tokoro [TAX:64475]
EFFICACY    Hydragogue
COMMENT     Dioscoreaceae (yam family) Dioscorea hypoglauca, Dioscorea tokoro rhizome
///
ENTRY       D09175            Crude     Drug
NAME        Indian long pepper fruit
COMPONENT   Piperine [CPD:C03882], Piperlongumine [CPD:C10166], Piperlonguminine, Chavicine
SOURCE      Piper longum [TAX:49511]
EFFICACY    Analgesic, Antidiarrheal, Stomachic
COMMENT     Piperaceae (pepper family) Indian long pepper fruit
///
ENTRY       D09176            Crude     Drug
NAME        Stiff silkworm (Non-JPS);
            Bombyx batryticatus
SOURCE      Bombyx mori [TAX:7091], Beauveria bassiana [TAX:176275]
EFFICACY    Antipyretic, Antispasmodic, Expectorant
COMMENT     Bombycidae Silkworm infected Cordycepitaceae Beauveria bassiana Vuillemin.; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025856
///
ENTRY       D09177            Crude     Drug
NAME        Sandalwood
COMPONENT   alpha-Santalol [CPD:C09719], beta-Santalol [CPD:C09720], Teresantarol, Acetylsantalol, Santene, Santenone, Santenon alcohol, alpha-Santalene, beta-Santalene [CPD:C09718], Santalic acid, Teresantalic acid, Santalin A, B, Desoxysantalin
SOURCE      Santalum album [TAX:35974]
EFFICACY    Analeptic, Sedative
COMMENT     Santalaceae (Christmas mistletoe family) Sandalwood heartwood
///
ENTRY       D09178            Crude     Drug
NAME        Ampelopsis root
SOURCE      Ampelopsis japonica [TAX:125007]
EFFICACY    Analgesic, Antidote, Astringent
COMMENT     Vitaceae (grape family) Ampelopsis root
///
ENTRY       D09179            Crude     Drug
NAME        Raspberry
SOURCE      Rubus chingii, Rubus crataegifolius, Rubus [TAX:23216]
EFFICACY    Analeptic, Antidiuretic, Astringent
COMMENT     Rosaceae (rose family) Rubus aggregate fruit
///
ENTRY       D09180            Crude     Drug
NAME        Boneset
COMPONENT   p-Cymene [CPD:C06575], Coumarin [CPD:C05851], O-Coumaric acid [CPD:C01772], Neryl acetate, Thymohydroquinone, Euparin, Methyl thymyl ester
SOURCE      Eupatorium fortunei [TAX:330892]
EFFICACY    Diuretic, Hypoglycemic
COMMENT     Asteraceae (daisy family) Boneset whole harb (bud stage)
///
ENTRY       D09181            Crude     Drug
NAME        Typha pollen
COMPONENT   Pentacosan, Palmitic acid [CPD:C00249], Stearic acid [CPD:C01530], Isorhamnetin [CPD:C10084], Sitosterol [CPD:C01753], Glucose [CPD:C00031], Fructose [CPD:C01496], Rhamnose [CPD:C00507 C01684], Xylose [CPD:C00181 C01510], Arabinose [CPD:C00216 C11476], Kojibiose, Nigerose [CPD:C01518], Maltose [CPD:C00208], Isomaltose [CPD:C00252], Sucrose [CPD:C00089], Turanose, Leucrose, Maltotriose [CPD:C01835], Raffinose [CPD:C00492]
SOURCE      Typha angustifolia [TAX:59011]
EFFICACY    Diuretic, Emmenagogue, Hemostatic
COMMENT     Typhaceae (cattail famly) Typha pollen
///
ENTRY       D09183            Crude     Drug
NAME        Blackberry lily root
COMPONENT   Iridin [CPD:C10465], Irigenin [CPD:C17957], Irisflorentin [CPD:C17958], Mangiferin [CPD:C10077], beta-D-Glucan [CPD:C00551]
SOURCE      Belamcanda chinensis [TAX:58944]
EFFICACY    Anti-inflammatory, Antitussive, Diuretic, Expectorant
COMMENT     Iridaceae (iris family) Blackberry lily root
///
ENTRY       D09184            Crude     Drug
NAME        Areca pericarp (Non-JPS);
            Areca fruit peel;
            Arecae pericarpium
COMPONENT   Alkaloid, Arecoline [CPD:C10129]
SOURCE      Areca catechu [TAX:184783], Areca dicksonii
REMARK      Therapeutic category: 5100
            Product: D09184<JP>
EFFICACY    Diuretic, Intestinal regulator, Stomachic
COMMENT     Arecaceae (palm family) Areca catechu or Areca dicksonii fruit peel; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025864
///
ENTRY       D09185            Crude     Drug
NAME        Myrica rubra bark (Non-JPS);
            Powdered myrica rubra bark (Non-JPS);
            Myrica bark;
            Myricae cortex;
            Myricae cortex pulveratus
COMPONENT   Flavonoid [CPD:C01579], Myricetin [CPD:C10107], Myricitrin [CPD:C10108], Diarylheptanoids, Myricanol, Myricanone
SOURCE      Myrica rubra [TAX:262757]
REMARK      Therapeutic category: 5100
            Product: D09185<JP>
EFFICACY    Antidote
COMMENT     Myricaceae (bayberry family) Myrica bark; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025865
///
ENTRY       D09186            Mixture   Drug
NAME        Neostigmine methylsulfate and atropine sulfate;
            Atvagoreverse (TN)
COMPONENT   Neostigmine methylsulfate [DR:D00998], Atropine sulfate [DR:D02069]
REMARK      Therapeutic category: 1233
            ATC code: N07AA51
            Product: D09186<JP>
EFFICACY    Muscle relaxant antagonist, Parasympathomimetic
INTERACTION  
DBLINKS     PubChem: 96025866
///
ENTRY       D09187            Mixture   Drug
NAME        Estradiol and levonorgestrel;
            Wellnara (TN);
            Climara pro (TN)
COMPONENT   Estradiol [DR:D00105], Levonorgestrel [DR:D00950]
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2482
            ATC code: G03FA11 G03FB09
            Product: D09187<JP/US>
EFFICACY    Osteoporosis agent, Replenisher (hormone)
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Treatment of Postmenopausal osteoporosis
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 96025867
///
ENTRY       D09188            Mixture   Drug
NAME        Estradiol and norethindrone;
            Menoaid (TN);
            Activella (TN);
            Combipatch (TN);
            Estradiol and norethindrone acetate (TN)
COMPONENT   Estradiol [DR:D00105], (Norethisterone acetate [DR:D00953] | Norethindrone [DR:D00182])
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2482
            ATC code: G03FA01 G03FB05
            Product: D09188<JP/US>
EFFICACY    Replenisher (hormone)
COMMENT     Estradiol is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 96025868
///
ENTRY       D09189                      Drug
NAME        Haemophilus b conjugate vaccine (tetanus toxoid conjugate);
            Haemophilus influenzae type b conjugate vaccine;
            Acthib (TN);
            Hiberix (TN)
REMARK      Therapeutic category: 6311
            ATC code: J07AG51
            Product: D09189<JP/US>
EFFICACY    Antiviral, Active immunization
DBLINKS     PubChem: 96025869
///
ENTRY       D09190                      Drug
NAME        Anti-human thymocyte immunoglobulin, rabbit (JAN);
            Thymoglobuline (TN)
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 6399
            ATC code: L04AA04
            Product: D09190<JP/US>
EFFICACY    Immunosuppressant
TARGET      CD2 [HSA:914] [KO:K06449]
            CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
            CD4 [HSA:920] [KO:K06454]
            CD5 [HSA:921] [KO:K06455]
            CD7 [HSA:924] [KO:K06457]
            CD8 [HSA:925 926] [KO:K06458 K06459]
            IL2RA (CD25) [HSA:3559] [KO:K05068]
            ITGAL (CD11A) [HSA:3683] [KO:K05718]
INTERACTION  
DBLINKS     PubChem: 96025870
///
ENTRY       D09191            Crude     Drug
NAME        Shrub chaste tree fruit (Non-JPS);
            Vitex fruit;
            Viticis fructus
COMPONENT   alpha-Pinene [CPD:C09880], Comphene [CPD:C06076], Agnuside [CPD:C09765], Retinol [CPD:C00473], Terpineol acetylester, Diterpene alcohol, Vitexicarpin, Vitricine
SOURCE      Vitex rotundifolia [TAX:413484], Vitex trifolia [TAX:204215]
REMARK      Therapeutic category: 5100
            Product: D09191<JP>
EFFICACY    Analgesic, Anti-inflammatory, Sedative
COMMENT     Verbenaceae (verbena family) Vitex fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025871
///
ENTRY       D09192            Crude     Drug
NAME        Chaenomeles fruit (Non-JPS);
            Chaenomelis fructus;
            Chaenomeles speciosa fruit
COMPONENT   Malate [CPD:C00711]
SOURCE      Chaenomeles sinensis [TAX:36622], Chaenomeles speciosa [TAX:106546]
REMARK      Therapeutic category: 5100
            Product: D09192<JP>
EFFICACY    Analeptic, Antispasmodic, Antitussive, Diuretic
COMMENT     Rosaceae (rose family) Chaenomeles sinensis accessory fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025872
///
ENTRY       D09193            Crude     Drug
NAME        Clove fruit
SOURCE      Syzygium aromaticum [TAX:219868]
EFFICACY    Anti-emetic
COMMENT     Myrtaceae (myrtle family) Clove fruit
///
ENTRY       D09194            Crude     Drug
NAME        Curculigo rhizome
SOURCE      Curculigo orchioides [TAX:4675]
COMMENT     Hypoxidaceae (curculigo family) Curculigo rhizome
///
ENTRY       D09196            Mixture   Drug
NAME        Candesartan cilexetil and hydrochlorothiazide (JP18);
            Ecard HD (TN);
            Ecard LD (TN)
COMPONENT   Candesartan cilexetil [DR:D00626], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            ATC code: C09DA06
            Product: D09196<JP/US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 96025876
///
ENTRY       D09197            Mixture   Drug
NAME        Valsartan and hydrochlorothiazide (JP18);
            Co-dio (TN)
COMPONENT   Valsartan [DR:D00400], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149
            ATC code: C09DA03
            Product: D09197<JP/US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 96025877
///
ENTRY       D09198                      Drug
NAME        Minodronic acid hydrate (JAN);
            Bonoteo (TN);
            Recalbon (TN)
FORMULA     C9H12N2O7P2. H2O
EXACT_MASS  340.0225
MOL_WEIGHT  340.1636
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      Therapeutic category: 3999
            Product: D09198<JP>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     PubChem: 96025878
            LigandBox: D09198
ATOM        21
            1   C1d C    23.1352  -24.8855
            2   P1b P    24.3313  -25.5892
            3   P1b P    21.9390  -25.5892
            4   C1b C    23.1352  -23.4783
            5   C8y C    24.3313  -22.7747
            6   O1c O    25.5275  -24.8855
            7   O1c O    24.3313  -26.9964
            8   O1c O    25.5275  -26.2928
            9   O1c O    20.7428  -24.8855
            10  O1c O    21.9390  -26.9964
            11  O1c O    20.7428  -26.2928
            12  C8x C    25.6682  -23.1968
            13  N5x N    26.5126  -22.0710
            14  C8y C    25.6682  -20.9452
            15  N4y N    24.3313  -21.3674
            16  C8x C    25.9722  -19.5712
            17  C8x C    24.9342  -18.6209
            18  C8x C    23.5974  -19.0431
            19  C8x C    23.2934  -20.4171
            20  O1a O    23.1352  -26.2928
            21  O0  O    28.8400  -24.0800
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     2   6 2
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    3  11 1
            11    5  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15    5  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21    1  20 1
///
ENTRY       D09199            Formula   Drug
NAME        Shigyakuto
COMPONENT   Glycyrrhiza [DR:D04365], Processed ginger [DR:D06702], Processed aconite root [DR:D06784]
EFFICACY    Analgesic, Antidiarrheal, Anti-emetic, Anti-inflammatory, Antipyretic
DBLINKS     PubChem: 96025879
///
ENTRY       D09200                      Drug
NAME        Bentiamine (INN);
            Dibenzoyl thiamine
FORMULA     C26H26N4O4S
EXACT_MASS  490.1675
MOL_WEIGHT  490.574
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 299-88-7
            PubChem: 96025880
            LigandBox: D09200
            NIKKAJI: J3.275A
ATOM        35
            1   N5x N    12.9500  -21.4900
            2   C8y C    12.9500  -22.8900
            3   N5x N    14.1624  -23.5900
            4   C8x C    15.3749  -22.8900
            5   C8y C    15.3749  -21.4900
            6   C8y C    14.1624  -20.7900
            7   N1a N    14.1624  -19.3902
            8   C1a C    11.7376  -23.5900
            9   C1b C    16.6060  -20.7790
            10  N1c N    17.8112  -21.4747
            11  C4a C    18.9935  -20.7919
            12  C2c C    17.8116  -22.8896
            13  O4a O    20.1875  -21.4812
            14  C2c C    19.0005  -23.5759
            15  C1a C    16.5757  -23.6039
            16  S2a S    20.1838  -22.8924
            17  C1b C    19.0010  -24.9897
            18  C5a C    21.3773  -23.5814
            19  C8y C    22.5655  -22.8953
            20  O5a O    21.3776  -24.9897
            21  C8x C    23.7565  -23.5829
            22  C8x C    24.9689  -22.8829
            23  C8x C    24.9689  -21.4829
            24  C8x C    23.7778  -20.7952
            25  C8x C    22.5654  -21.4953
            26  C1b C    20.1903  -25.6761
            27  O7a O    20.1903  -27.0761
            28  C7a C    21.3856  -27.7666
            29  C8y C    22.6132  -27.0577
            30  O6a O    21.4549  -29.1896
            31  C8x C    23.8371  -27.7639
            32  C8x C    25.0494  -27.0635
            33  C8x C    25.0490  -25.6635
            34  C8x C    23.8251  -24.9574
            35  C8x C    22.6128  -25.6577
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 2
            14   12  14 2
            15   12  15 1
            16   14  16 1
            17   14  17 1
            18   16  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   19  25 1
            27   17  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   29  35 1
///
ENTRY       D09201                      Drug
NAME        Calcium sulfate (NF)
FORMULA     SO4. Ca
EXACT_MASS  135.9143
MOL_WEIGHT  136.1406
REMARK      Same as: C13194
EFFICACY    Pharmaceutic aid (tablet and capsule diluent)
DBLINKS     CAS: 7778-18-9
            PubChem: 96025881
            ChEBI: 31346
            LigandBox: D09201
            NIKKAJI: J98.757C
ATOM        6
            1   S4a S    21.0000  -20.0900
            2   O1d O    21.0000  -18.6900 #-
            3   O1d O    21.0000  -21.4900
            4   O1d O    19.6000  -20.0900
            5   O1d O    22.4000  -20.0900 #-
            6   Z   Ca   24.5700  -20.1600 #2+
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
///
ENTRY       D09202                      Drug
NAME        Etofenprox (INN)
FORMULA     C25H28O3
EXACT_MASS  376.2038
MOL_WEIGHT  376.488
REMARK      Same as: C18410
EFFICACY    Insecticide
COMMENT     Pyrethroid
DBLINKS     CAS: 80844-07-1
            PubChem: 96025882
            ChEBI: 39348
            LigandBox: D09202
ATOM        28
            1   C8y C    34.2659  -21.0937
            2   C8x C    34.2659  -22.5006
            3   C8x C    35.4843  -23.2041
            4   C8x C    36.7028  -22.5006
            5   C8x C    36.7028  -21.0937
            6   C8x C    35.4843  -20.3902
            7   O2a O    33.0475  -20.3902
            8   C8y C    31.8461  -21.0840
            9   C8x C    30.6528  -20.3951
            10  C8y C    29.4344  -21.0987
            11  C8x C    29.4345  -22.5057
            12  C8x C    30.6277  -23.1945
            13  C8x C    31.8461  -22.4910
            14  C1b C    28.1970  -20.3842
            15  O2a O    26.9903  -21.0809
            16  C1b C    25.7957  -20.3909
            17  C1d C    24.6179  -21.0706
            18  C8y C    23.4221  -20.3796
            19  C8x C    23.4224  -18.9703
            20  C8x C    22.2101  -18.2700
            21  C8y C    20.9975  -18.9698
            22  C8x C    20.9972  -20.3791
            23  C8x C    22.2095  -21.0794
            24  O2a O    19.7872  -18.2707
            25  C1b C    18.5921  -18.9605
            26  C1a C    17.4048  -18.2747
            27  C1a C    23.8199  -22.2046
            28  C1a C    25.5720  -22.1147
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   17  27 1
            30   17  28 1
///
ENTRY       D09203            Crude     Drug
NAME        Valerian rhizome
SOURCE      Valeriana officinalis [TAX:19953]
EFFICACY    Sedative
COMMENT     Valerianaceae (valerian family) Valeriana rhizoma
///
ENTRY       D09205                      Drug
NAME        Prucalopride (USAN/INN)
FORMULA     C18H26ClN3O3
EXACT_MASS  367.1663
MOL_WEIGHT  367.8703
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AX05
            Chemical structure group: DG00080
            Product (DG00080): D10152<US>
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of constipation
TARGET      HTR4 [HSA:3360] [KO:K04160]
INTERACTION  
DBLINKS     CAS: 179474-81-8
            PubChem: 96025885
            LigandBox: D09205
ATOM        25
            1   C8y C    12.0400  -16.5200
            2   C8y C    12.0400  -15.1200
            3   C8y C    13.2300  -14.4200
            4   C8y C    14.4900  -15.1200
            5   C8y C    14.4900  -16.5200
            6   C8x C    13.2300  -17.2200
            7   C1x C    13.7900  -13.0200
            8   C1x C    15.1200  -13.0200
            9   O2x O    15.6100  -14.2800
            10  N1a N    10.7800  -14.4200
            11  X   Cl   10.7800  -17.2200
            12  C5a C    15.6800  -17.2900
            13  N1b N    16.9400  -16.5900
            14  O5a O    15.6800  -18.6900
            15  C1y C    18.1300  -17.2200
            16  C1x C    19.3200  -16.5900
            17  C1x C    20.5100  -17.2900
            18  N1y N    20.5100  -18.6900
            19  C1x C    19.3200  -19.3900
            20  C1x C    18.1300  -18.6900
            21  C1b C    21.7700  -19.3900
            22  C1b C    22.9600  -18.6900
            23  C1b C    24.1500  -19.3900
            24  O2a O    25.3400  -18.6900
            25  C1a C    26.5300  -19.3900
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    4   9 1
            11    2  10 1
            12    1  11 1
            13    5  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
///
ENTRY       D09206                      Drug
NAME        Saruplase (INN);
            Prourokinase (enzyme activating) (human clone pUK4/pUK18), nonglycosylated
FORMULA     C2031H3121N585O601S31
EXACT_MASS  46313.2981
MOL_WEIGHT  46343.0863
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01701  Urokinase-type plasminogen activator
REMARK      ATC code: B01AD08
EFFICACY    Thrombolytic, Urokinase plasminogen activator (u-PA)
COMMENT     urokinase plasminogen activator (u-PA) [HSA:5328] [KO:K01348] [EC:3.4.21.73]
INTERACTION  
DBLINKS     CAS: 99149-95-8
            PubChem: 96025886
///
ENTRY       D09207                      Drug
NAME        Catumaxomab (INN);
            Removab (TN)
REMARK      ATC code: L01FX03
EFFICACY    Antineoplastic, Anti-CD3 antibody, Anti-EpCAM antibody
  DISEASE   Malignant ascites
COMMENT     Monoclonal antibody; bispecific trifunctional antibody
TARGET      EPCAM (CD326) [HSA:4072] [KO:K06737]
            CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
INTERACTION  
DBLINKS     CAS: 509077-98-9
            PubChem: 96025887
///
ENTRY       D09208                      Drug
NAME        Cetilistat (JAN/USAN/INN);
            Oblean (TN)
FORMULA     C25H39NO3
EXACT_MASS  401.293
MOL_WEIGHT  401.5821
REMARK      Therapeutic category: 3999
            Product: D09208<JP>
EFFICACY    Antiobesity, Pancreatic lipase inhibitor
TARGET      PNLIP [HSA:5406] [KO:K14073]
INTERACTION  
DBLINKS     CAS: 282526-98-1
            PubChem: 96025888
            LigandBox: D09208
            NIKKAJI: J2.630.999I
ATOM        29
            1   C1b C    22.7287  -23.2402
            2   C1b C    23.9229  -22.5378
            3   C1b C    25.1872  -23.2402
            4   C1b C    26.3813  -22.5378
            5   C1b C    27.5755  -23.2402
            6   C1b C    28.8398  -22.5378
            7   C1b C    30.0339  -23.2402
            8   C1b C    31.2279  -22.5378
            9   C1b C    32.4924  -23.2402
            10  C1b C    33.6864  -22.5378
            11  C1b C    34.8805  -23.2402
            12  C1b C    36.1449  -22.5378
            13  C1b C    37.3390  -23.2402
            14  C1b C    38.5331  -22.5378
            15  C1a C    39.7272  -23.2402
            16  C1b C    21.5346  -22.5378
            17  O2a O    20.3405  -23.2402
            18  C8y C    19.1464  -22.5378
            19  N5x N    17.9523  -23.2402
            20  C8y C    16.6879  -22.5378
            21  C8y C    16.6879  -21.1330
            22  C8y C    17.8820  -20.4306
            23  O7x O    19.1464  -21.1330
            24  O6a O    17.8820  -19.0258
            25  C8x C    15.4939  -23.2402
            26  C8x C    14.2997  -22.5378
            27  C8y C    14.2997  -21.1330
            28  C8x C    15.4939  -20.4306
            29  C1a C    13.0728  -20.4311
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    1  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   18  23 1
            24   22  24 2
            25   20  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   21  28 1
            30   27  29 1
///
ENTRY       D09209                      Drug
NAME        Magnolignan
FORMULA     C18H22O2
EXACT_MASS  270.162
MOL_WEIGHT  270.3661
SOURCE      Mgnolia [TAX:3402]
EFFICACY    Pigmentation agent, Tyrosinase maturation inhibitor
COMMENT     Magnolol [CPD:C10651] analog
DBLINKS     CAS: 20601-85-8
            PubChem: 96025889
            LigandBox: D09209
            NIKKAJI: J277.754A
ATOM        20
            1   C8y C    14.0700  -20.0900
            2   C8x C    14.0700  -21.4900
            3   C8x C    15.2824  -22.1900
            4   C8y C    16.4949  -21.4900
            5   C8y C    16.4949  -20.0900
            6   C8x C    15.2824  -19.3900
            7   C8y C    17.7260  -19.3790
            8   C8x C    18.9312  -20.0747
            9   C8y C    20.1435  -19.3746
            10  C8x C    20.1435  -17.9746
            11  C8x C    18.9383  -17.2789
            12  C8y C    17.7259  -17.9790
            13  O1a O    16.5064  -17.2749
            14  O1a O    17.7260  -22.2010
            15  C1b C    21.3751  -20.0854
            16  C1b C    22.5665  -19.3972
            17  C1a C    23.7560  -20.0837
            18  C1b C    12.8576  -19.3900
            19  C1b C    11.6621  -20.0804
            20  C1a C    10.4747  -19.3949
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    4  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19    1  18 1
            20   18  19 1
            21   19  20 1
///
ENTRY       D09210            Crude     Drug
NAME        Chinese angelica root
SOURCE      Angalica sinensis (oliv.) diels [TAX:165353]
EFFICACY    Analeptic, Analgesic, Blood replenishment, Sedative
COMMENT     Apiaceae (carrot family) Angalica sinensis (oliv.) diels root
///
ENTRY       D09211            Crude     Drug
NAME        Chinese cnidium rhizome
SOURCE      Ligusticum chuanxiong hort. [TAX:49555]
EFFICACY    Analeptic, Blood replenishment
COMMENT     Apiaceae (carrot family) Szechwan lovage rhizome
///
ENTRY       D09212            Crude     Drug
NAME        German chamomile flower (Non-JPS);
            Chamomile (NF XXI);
            Chamomillae flos
SOURCE      Matricaria recutita [TAX:127986]
EFFICACY    Sedative
COMMENT     Asteraceae (daisy family) Chamomile consists of the dried flower heads of Matricaria recutita; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025892
///
ENTRY       D09213                      Drug
NAME        Methiodal sodium (INN);
            Iodomethanesulfonic acid sodium
FORMULA     CH2IO3S. Na
EXACT_MASS  243.8667
MOL_WEIGHT  243.984
REMARK      ATC code: V08AA09
EFFICACY    Diagnostic aid (radiopaque medium)
INTERACTION  
DBLINKS     CAS: 126-31-8
            PubChem: 96025893
            LigandBox: D09213
            NIKKAJI: J5.385F
ATOM        7
            1   S4a S    16.7300  -14.2800
            2   O1d O    16.7535  -15.6798
            3   O1d O    16.7486  -12.8801
            4   C1b C    15.3300  -14.2825
            5   X   I    14.6268  -13.0694
            6   O1d O    18.1300  -14.2775 #-
            7   Z   Na   19.6612  -14.3850 #+
BOND        5
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     4   5 1
            5     1   6 1
///
ENTRY       D09214                      Drug
NAME        Ustekinumab (USAN/INN);
            Ustekinumab (genetical recombination) (JAN);
            Stelara (TN)
FORMULA     C6482H10004N1712O2016S46
EXACT_MASS  145556.0074
MOL_WEIGHT  145646.04
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC05
            Product: D09214<JP/US>
EFFICACY    Antipsoriatic, Anti-IL12/IL23 antibody
  DISEASE   Psoriasis [DS:H01656]
            Psoriatic arthritis [DS:H01507]
            Crohn's disease [DS:H00286]
            Ulcerative colitis [DS:H01466]
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      IL12 [HSA:3592 3593] [KO:K05406 K05425]
            IL23A [HSA:51561] [KO:K05426]
INTERACTION  
DBLINKS     CAS: 815610-63-0
            PubChem: 96025894
///
ENTRY       D09215                      Drug
NAME        Eslicarbazepine (USAN/INN)
FORMULA     C15H14N2O2
EXACT_MASS  254.1055
MOL_WEIGHT  254.2839
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02034  Carboxamide antiepileptic
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: N03AF04
            Chemical structure group: DG00848
            Product (DG00848): D09612<US>
EFFICACY    Anticonvulsant, Antiepileptic
COMMENT     Carboxamide derivative
            Active metabolite of oxcarbazepine [DR:D00533]
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
            CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 104746-04-5
            PubChem: 96025895
            ChEBI: 174358
            LigandBox: D09215
ATOM        19
            1   C8y C    26.3200  -20.6500
            2   N1y N    27.5800  -20.0200
            3   C8y C    28.8400  -20.6500
            4   C8y C    29.1200  -21.9800
            5   C8y C    26.0400  -22.0500
            6   C1x C    28.2800  -23.1000
            7   C1y C    26.8800  -23.1000
            8   C8x C    25.2700  -19.6700
            9   C8x C    23.9400  -20.1600
            10  C8x C    23.6600  -21.4900
            11  C8x C    24.7100  -22.4700
            12  C8x C    30.5200  -22.3300
            13  C8x C    31.5000  -21.3500
            14  C8x C    31.1500  -20.0200
            15  C8x C    29.7500  -19.6000
            16  C5a C    27.5800  -18.6200
            17  O5a O    26.3900  -17.9200
            18  N1a N    28.7700  -17.9200
            19  O1a O    26.2500  -24.3600
BOND        21
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1
            21    7  19 1 #Down
///
ENTRY       D09216                      Drug
NAME        Thiopropazate (INN)
FORMULA     C23H28ClN3O2S
EXACT_MASS  445.1591
MOL_WEIGHT  446.0053
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
REMARK      ATC code: N05AB05
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
INTERACTION  
DBLINKS     CAS: 84-06-0
            PubChem: 96025896
            ChEBI: 59119
            LigandBox: D09216
            NIKKAJI: J4.891G
ATOM        30
            1   C8x C    21.0000  -22.5400
            2   C8x C    21.0000  -24.0100
            3   C8x C    22.1900  -24.7100
            4   C8y C    23.3800  -24.0100
            5   C8y C    23.3800  -22.5400
            6   C8x C    22.1900  -21.8400
            7   S2x S    24.6400  -24.7100
            8   C8y C    25.8300  -24.0100
            9   C8y C    25.8300  -22.5400
            10  N4y N    24.6400  -21.8400
            11  C8x C    27.0200  -24.7100
            12  C8x C    28.2800  -24.0100
            13  C8y C    28.2800  -22.5400
            14  C8x C    27.0200  -21.8400
            15  C1b C    24.6400  -20.4400
            16  C1b C    25.8300  -19.7400
            17  C1b C    27.0200  -20.4400
            18  N1y N    28.2100  -19.7400
            19  C1x C    29.4000  -20.4400
            20  C1x C    30.6600  -19.7400
            21  N1y N    30.6600  -18.3400
            22  C1x C    29.4700  -17.6400
            23  C1x C    28.2100  -18.3400
            24  C1b C    31.8500  -17.6400
            25  C1b C    33.1100  -18.3400
            26  O7a O    34.2300  -17.6400
            27  X   Cl   29.4700  -21.8400
            28  C7a C    35.4662  -18.2971
            29  C1a C    36.6828  -17.5371
            30  O6a O    35.5146  -19.6698
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
            31   26  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D09217                      Drug
NAME        Sitimagene ceradenovec (INN)
REMARK      ATC code: L01XX37
EFFICACY    Antineoplastic
COMMENT     Gene therapy product
            Adenoviral vector carrying the Herpes simplex virus thymidine kinase (HSV-tk) gene
            Treatment of glioma
INTERACTION  
DBLINKS     CAS: 898830-54-1
            PubChem: 96025897
///
ENTRY       D09218            Mixture   Drug
NAME        Liquid paraffin and polyethylene resin;
            Plastibase (TN)
COMPONENT   Liquid paraffin [DR:D05042], Polyethylene resin
REMARK      Therapeutic category: 7129
            Product: D09218<JP>
EFFICACY    Pharmaceutic aid (ointment base)
DBLINKS     PubChem: 96025898
///
ENTRY       D09219            Mixture   Drug
NAME        Telmisartan and hydrochlorothiazide (JP18);
            Micombi (TN);
            Micardis hct (TN)
COMPONENT   Telmisartan [DR:D00627], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DA07
            Product: D09219<JP/US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Telmisartan is primarily metabolized by UDP-glucuronosyltransferase (UGT).
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 96025899
///
ENTRY       D09220            Crude     Drug
NAME        Isodon herb (Non-JPS);
            Powdered isodon herb (Non-JPS);
            Rabdosia herb;
            Plectranthi herba
COMPONENT   Enmein [CPD:C09090], Isodonal [CPD:C09117], Nodosin, Isodocarpin, Isodotricin, Epinodosin, Sodoponin, Epinodosinol, Isodonol, Enmedol, Enmenol, Enmenin, Enmelol, Ememodin
SOURCE      Rabdosia japonica [TAX:425908], Rabdosia trichocarpa
REMARK      Therapeutic category: 5100
            Product: D09220<JP>
EFFICACY    Bitter stomachic
COMMENT     Lamiaceae (mint family) Rabdosia above ground part; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025900
///
ENTRY       D09221            Crude     Drug
NAME        Lycium leaf (Non-JPS);
            Lycii folium
COMPONENT   Betaine [CPD:C00719]
SOURCE      Lycium chinense [TAX:112883]
REMARK      Therapeutic category: 5100
            Product: D09221<JP>
EFFICACY    Analeptic
COMMENT     Solanaceae (nightshade family) Lycium leaf; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025901
///
ENTRY       D09222            Crude     Drug
NAME        Dipsacus asperoides root
SOURCE      Dipsacus japonicus [TAX:398306] Dipsacus asperoides [TAX:180066]
EFFICACY    Analeptic
COMMENT     Dipsacaceae (teasel family) Dipsacus asperoides root (dried)
///
ENTRY       D09223            Crude     Drug
NAME        Brassica juncea seed;
            Brassica hirta seed;
            Brassica nigra seed
COMPONENT   Sinigrin [CPD:C08427], Allyl isothiocyanate [DR:D02818], Sinapate [CPD:C00482], Sinapine [CPD:C00933], Myrosinase, Sinalbin [CPD:C08426]
SOURCE      Brassica alba, Brassica juncea [TAX:3707], Brassica hirta [TAX:3728], Brassica nigra [TAX:3710], Brassica [TAX:3705]
EFFICACY    Analgesic, Expectorant
COMMENT     Brassicaceae (mustard family) Brassica juncea seed
            Brassicaceae (mustard family) Brassica hirta seed
            Brassicaceae (mustard family) Brassica nigra seed
///
ENTRY       D09224            Crude     Drug
NAME        Hypericum herb;
            Otogiriso
COMPONENT   Hypericin [CPD:C07606]
SOURCE      Hypericum erectum [TAX:282539]
EFFICACY    Analgesic, Emmenagogue, Hemostatic
COMMENT     Guttiferae (hypericum family) Hypericum whole herb (flower season)
///
ENTRY       D09225            Crude     Drug
NAME        Hematite
EFFICACY    Anti-emetic, Hemostatic, Sedative
COMMENT     Hematite (sometimes contain titanium, magnesium, aluminum, silicon, water)
///
ENTRY       D09226            Crude     Drug
NAME        Aralia elata root bark (Non-JPS);
            Araliae cortex
SOURCE      Aralia elata [TAX:82095] 
EFFICACY    Hypoglycemic
COMMENT     Araliaceae (ginseng family) Aralia elata root bark; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025906
///
ENTRY       D09227            Crude     Drug
NAME        Inula root
COMPONENT   Monoterpenoids, p-Cymene [CPD:C06575], Costunolide [CPD:C09382]
SOURCE      Inula helenium [TAX:55635], Inula racemosa [TAX:483693]
EFFICACY    Anthelmintic
COMMENT     Asteraceae (daisy family) Inula root
///
ENTRY       D09228            Crude     Drug
NAME        Nandina fruit (Non-JPS);
            Nandinae fructus
COMPONENT   Domestine, Isocorydine
SOURCE      Nandina domestica [TAX:41776]
REMARK      Therapeutic category: 5100
            Product: D09228<JP>
EFFICACY    Antitussive
COMMENT     Berberidaceae (barberry family) Nandina domestica fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025908
///
ENTRY       D09229            Crude     Drug
NAME        Corn silk
COMPONENT   Sitosterol [CPD:C01753], Stigmasterol [CPD:C05442], Vitamin K [CPD:C01628], D-Glucose [CPD:C00031], Galactan [CPD:C05796], Malic acid [CPD:C00711], Citric acid [CPD:C00158], Tartaric acid [CPD:C00898], Oxalic aciid [CPD:C00209]
SOURCE      Zea mays [TAX:4577]
EFFICACY    Diuretic
COMMENT     Poaceae (grass family) Maize style and stigma (flesh flower)
///
ENTRY       D09230            Crude     Drug
NAME        Psoralea seed
COMPONENT   Bakuchiol, Psoralen [CPD:C09305], Angelicin [CPD:C09060], Bavachin, Bavachinin, Isobavachin, Isobavachalcone, Resin, Essential oil
SOURCE      Psoralea corylifolia [TAX:429560]
EFFICACY    Analeptic
COMMENT     Fabaceae (pea family) Psoralea seed
///
ENTRY       D09231            Crude     Drug
NAME        Glechoma hederacea herb
COMPONENT   L-Pinocamphone, L-Menthone [CPD:C00843], L-Pulegone, alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], Limonene [CPD:C06078], 1,8-Cineole [CPD:C09844], Isomenthone [CPD:C11952 C17125], Isopinocavaline, Tyrosine [CPD:C00082 C06420], Glutamic acid [CPD:C00025 C00217], Aspartic acid [CPD:C00049 C00402], Palmitic acid [CPD:C00249], Succinic acid [CPD:C00042], Ursolic acid [CPD:C08988], Choline [CPD:C00114], Sitosterol [CPD:C01753], Potassium nitrate [DR:D02051]
SOURCE      Glechoma hederacea [TAX:28509]
EFFICACY    Antipyretic, Antitussive
COMMENT     Lamiaceae (mint family) Glechoma hederacea whole herb (flower season)
///
ENTRY       D09232            Crude     Drug
NAME        Cervus male sex organ
SOURCE      Cervus elaphus [TAX:9860], Cervus nippon [TAX:9863]
EFFICACY    Analeptic
COMMENT     Cervidae Cervus male sex organ
///
ENTRY       D09233            Crude     Drug
NAME        Processed mume (Non-JPS);
            Prunus mume fruit;
            Mume fructus
COMPONENT   Citrate [CPD:C00158], Succinate [CPD:C00042], Malate [CPD:C00711], (R,R)-Tartaric acid [CPD:C00898], Sitosterol [CPD:C01753], Oleanolic acid [CPD:C17148], Ceryl alcohol, Amigdalin
SOURCE      Prunus mume [TAX:102107]
REMARK      Therapeutic category: 5100
            Product: D09233<JP>
EFFICACY    Anthelmintic, Antidiarrheal, Anti-emetic, Antipyretic, Astringent, Expectorant
COMMENT     Rosaceae (rose family) Prunus mume immature fruit (smoke-dried); Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025913
///
ENTRY       D09234            Crude     Drug
NAME        Sargassum herb
COMPONENT   Alginic acid [CPD:C01768], Crude protein, Iodine [CPD:C01382], Iron, Calcium, Sulfur
SOURCE      Sargassum fusiforme, Sargassum pallidum [TAX:116055], Sargassum tortile, Sargassum fulvellum [TAX:3016], Sargassum thunbergii [TAX:127542], Sargassum kjellmanianum, Sargassum [TAX:3015]
COMMENT     Sargassaceae Sargassum whole herb
///
ENTRY       D09235            Crude     Drug
NAME        Cowberry leaf
SOURCE      Vaccinium vitis-idaea [TAX:180772]
EFFICACY    Diuretic
COMMENT     Ericaceae (heath family) Vaccinium vitis-idaea leaf
///
ENTRY       D09236            Crude     Drug
NAME        Pepper;
            Black pepper;
            White pepper
COMPONENT   Piperine [CPD:C03882], Chavicine, (R)-(-)-alpha-Phellandrene [CPD:C09875], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], beta-Caryophyllene [CPD:C09629], Limonene [CPD:C06078]
SOURCE      Piper nigrum [TAX:13216]
EFFICACY    Antibacterial, Antiseptic, Blood circulation promotor
COMMENT     Piperaceae (pepper family) Piper nigrum immature fruit (dried) and removed epicarp (dried)
///
ENTRY       D09237            Crude     Drug
NAME        Rhinoceros bicornis horn;
            Rhinoceros unicornis, Rhinoceros sondaicus horn;
            Rhinoceros bicornis, Rhinoceros simus, Rhinoceros sumatrensis horn
COMPONENT   Tyrosine [CPD:C01536], Cystine [CPD:C01420], Thiolactic acid
SOURCE      Rhinoceros unicornis [TAX:9809], Rhinoceros sondaicus [TAX:102233], Rhinoceros bicornis [TAX:9805], Rhinoceros simus, Rhinoceros sumatrensis, Rhinoceros [TAX:9808]
EFFICACY    Antipyretic
COMMENT     Rhinocerotidae Rhinoceros unicornis, Rhinoceros sondaicus Rhinocerotidae Rhinoceros bicornis, Rhinoceros simus, Rhinoceros sumatrensis horn
///
ENTRY       D09240            Crude     Drug
NAME        Viscum stem
COMPONENT   Oleanolic acid [CPD:C17148], beta-Amyrin [CPD:C08616], myo-Inositol [CPD:C00137]
SOURCE      Viscum album [TAX:3972], Loranthus parasiticus, Loranthus yadoriki, Loranthus [TAX:50141]
EFFICACY    Antihypertensive, Diuretic
COMMENT     Santalaceae (Christmas mistletoe family) Viscum stem and leaf
///
ENTRY       D09241            Crude     Drug
NAME        Xanthium fruit
SOURCE      Xanthium strumarium [TAX:318068]
EFFICACY    Anti-inflammatory, Antipyretic, Antispasmodic
COMMENT     Asteraceae (daisy family) Xanthium fruit
///
ENTRY       D09242            Crude     Drug
NAME        Sprouted soybeans
COMPONENT   L-Asparagine [CPD:C00152], Xanthine [CPD:C00385], Hypoxanthine [CPD:C00262], Ascorbate [CPD:C00072]
SOURCE      Glycine max [TAX:3847]
COMMENT     Fabaceae (pea family) Glycine max sprouted seed
///
ENTRY       D09244            Crude     Drug
NAME        Nutmeg (JP18);
            Powdered nutmeg (Non-JPS);
            Myristicae semen
COMPONENT   (+)-Comphene [CPD:C06304], (+)-alpha-Pinene [CPD:C06306], Limonene [CPD:C06078], (+)-Borneol [CPD:C01765], (-)-alpha-Terpineol [CPD:C11393], Geraniol [CPD:C01500], Safrole [CPD:C10490], Myristicin [CPD:C10480], Myristic acid [CPD:C06424], Oleic acid [CPD:C00712], 1-Acylglycerol [CPD:C01885], Trimyrisate, Acyclic bis-phenylproponoides
SOURCE      Myristica fragrans [TAX:51089]
REMARK      Therapeutic category: 5100
            Product: D09244<JP>
EFFICACY    Antidiarrheal, Astringent, Intestinal regulator, Stomachic
COMMENT     Myristicaceae (nutmeg family) Myristica fragrans seed; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025924
///
ENTRY       D09245            Crude     Drug
NAME        Boswellia gum substance
COMPONENT   alpha-Boswellic acid, beta-Boswellic acid, Olibanoresene, Gum, Bassorin, Pinene [CPD:C06077], Limonene [CPD:C06078], alpha-Phellandrene [CPD:C09875 C11391], beta-Phellandrene [CPD:C09877 C11392]
SOURCE      Boswellia carterii, Boswellia bhaw-dajiana, Boswellia neglecta [TAX:246345], Boswellia [TAX:80276]
EFFICACY    Analgesic, Hemostatic
COMMENT     Burseraceae (frankincense family) Boswellia oil-bearing gum
            Alpha,beta-Boswellic acid in the component might exist as condensed type.
///
ENTRY       D09246            Crude     Drug
NAME        Water chestnut (Non-JPS);
            Trapae fructus
COMPONENT   4,6,8,(14),22-Ergostatetraen-3-one, 22-Dihydrostigmast-4-en-3,6-dione
SOURCE      Trapa japonica [TAX:363523], Trapa insisa, Trapa [TAX:22665]
REMARK      Therapeutic category: 5100
            Product: D09246<JP>
EFFICACY    Analeptic, Stomachic
COMMENT     Lythraceae (loosestrife family) Trapa japonica, Trapa insisa fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025926
///
ENTRY       D09247            Crude     Drug
NAME        Amomi rotundi fructus;
            Amomum fruit
COMPONENT   D-Borneol [CPD:C01765], D-Camphor [CPD:C00808]
SOURCE      Amomum kravanh [TAX:649195], Amomum compactum [TAX:252847]
EFFICACY    Stomachic
COMMENT     Zingiberaceae (ginger family) Amomum mature fruit
///
ENTRY       D09248            Crude     Drug
NAME        Tussilago farfara flower bud
COMPONENT   Stigmasterol [CPD:C05442], beta-Sitosterol [CPD:C01753], Rutoside [CPD:C05625], Hyperin [CPD:C10073], Saponin, Tannin, L-Phytosterol, Faradiol, Teraxanthin, Parafin
SOURCE      Tussilago farfara [TAX:118778]
EFFICACY    Antitussive, Expectorant
COMMENT     Asteraceae (daisy family) Tussilago farfara flower bud
///
ENTRY       D09249            Crude     Drug
NAME        Taraxacum root
COMPONENT   Taraxol, Taraxerol [CPD:C08637], psi-Taraxasterol, Taracasterol, beta-Amyrin [CPD:C08616], Stigmasterol [CPD:C05442], Sitosterol [CPD:C01753], Choline [CPD:C00114], Caffeic acid [CPD:C01197], Organic acid, Sugar
SOURCE      Taraxacum [TAX:49743]
EFFICACY    Analeptic, Antidote, Anti-inflammatory, Bitter stomachic, Diuretic, Galactic, Sweating
COMMENT     Asteraceae (daisy family) Taraxacum root
DBLINKS     PubChem: 96025929
///
ENTRY       D09250            Crude     Drug
NAME        Allium leaf sheath
COMPONENT   Allyl sulfide
SOURCE      Allium fistulosum [TAX:35875]
EFFICACY    Antidote, Antipyretic
COMMENT     Liliaceae (lily family) Allium leaf sheath
///
ENTRY       D09251            Crude     Drug
NAME        Hibiscus syriacus bark
SOURCE      Hibiscus syriacus [TAX:106335]
EFFICACY    Antidote, Antipruritic, Antipyretic, Diuretic
COMMENT     Malvaceae (mallow family) Hibiscus syriacus bark
///
ENTRY       D09252            Crude     Drug
NAME        Actinidia polygama gall
COMPONENT   Neomatatabiol [CPD:C09790], Matatabiol, Matatabi lactone, allo-Matatabiol, 5-Hydroxymatatabiether, 7-Hydroxymatatabiether, Matatabiether, Matatabidiether, alpha-Iridodiol, beta-Iridodiol, gamma-Iridodiol, all-cis-Iridodiol
SOURCE      Actinidia polygama [TAX:64480]
EFFICACY    Cardiotonic, Diuretic
COMMENT     Actinidiaceae (chinese gooseberry family) Actinidia polygama gall
///
ENTRY       D09253            Crude     Drug
NAME        Saxifraga stolonifera herb
COMPONENT   Potassium nitrate [DR:D02051], Potassium chloride [DR:D02060], Quercitrin [CPD:C01750], Saxifragin
SOURCE      Saxifraga stolonifera [TAX:182070]
EFFICACY    Anti-inflammatory
COMMENT     Saxifragaceae (saxifrage family) Saxifraga stolonifera leaf or whole herb
///
ENTRY       D09254            Crude     Drug
NAME        Tremolite
EFFICACY    Analeptic
COMMENT     Tremolite
///
ENTRY       D09255            Crude     Drug
NAME        Sophora japoinca flower (Non-JPS);
            Sophora japonica flower bud;
            Sophorae flos
COMPONENT   Rutin [CPD:C05625], Genistein [CPD:C06563], Kaempferol [CPD:C05903], Sophoraflavonoloside [CPD:C12634], Sophorabioside, Glycoside-C, Sophoricoside
SOURCE      Sophora japonica [TAX:3897]
REMARK      Therapeutic category: 5100
            Product: D09255<JP>
EFFICACY    Hemostatic
COMMENT     Fabaceae (pea family) Sophora japonica flower bud; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025935
///
ENTRY       D09256            Crude     Drug
NAME        Polygonati odorati rhizoma
COMPONENT   Concallamarin, Convallarin, Chelidonic acid [CPD:C08476], Azetidine-2-carbonic acid, Odoratan, Polygonatum-fructans O-A, O-B, O-C, O-D
SOURCE      Polygonatum odoratum [TAX:82207], Polygonatum macropodium, Polygonatum prattii, Polygonatum [TAX:16195]
EFFICACY    Analeptic
COMMENT     Liliaceae (lily family) Polygonatum odoratum, other Polygonatum rhizome (dried, or steamed and dried)
///
ENTRY       D09257            Crude     Drug
NAME        Kaempferia galanga rhizome
SOURCE      Kaempferia galanga [TAX:97750]
EFFICACY    Stomachic
COMMENT     Zingiberaceae (ginger family) Kaempferia galanga rhizome
///
ENTRY       D09258            Crude     Drug
NAME        Trachycarpus fortunei leaf
SOURCE      Trachycarpus fortunei [TAX:14027]
EFFICACY    Antihypertensive
COMMENT     Arecaceae (palm family) Trachycarpus fortunei leaf
///
ENTRY       D09260            Crude     Drug
NAME        Haliotis shell
COMPONENT   Calcium carbonate [CPD:C08129], Organic compound, Magnesium, Iron, Sulfate, Phosphate, Chloride, Iodine
SOURCE      Haliotis diversicolor [TAX:36095], Haliotis discus [TAX:36094], Haliotis ovina [TAX:36099], Haliotis gigantea [TAX:37743]
EFFICACY    Antivertigo
COMMENT     Haliotidae Haliotis shell
///
ENTRY       D09274            Crude     Drug
NAME        Cynanchum root
COMPONENT   Cynanchol, Atratoside A-D, Cynatratoside A-F, Essential oil
SOURCE      Cynanchum atratum [TAX:157443], Cynanchum versicolor, Cynanchum [TAX:126747]
EFFICACY    Analeptic, Anti-inflammatory, Antipyretic, Diuretic
COMMENT     Apocynaceae (dogbane family) Cynanchum root
///
ENTRY       D09278            Crude     Drug
NAME        Patrinia villosa root;
            Patrinia villosa herb
COMPONENT   Sinigrin [CPD:C08427], Loganin [CPD:C01433], Morroniside [CPD:C17000], Myrosin, Villoside, Scabioside A-G, Patrinoside A-H, J-L, Patrinene
SOURCE      Patrinia villosa [TAX:183944]
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Valerianaceae (valerian family) Patrinia villosa root
///
ENTRY       D09279            Crude     Drug
NAME        Acanthopanax gracilistylus root bark
COMPONENT   Periplocin, 2-Hydroxy-4-methoxybenzaldehyde, 4-Methoxysalicylaldehyde, Palmitic acid [CPD:C00249], Arachic acid, Linolic acid, Linolenic acid [CPD:C06427]
SOURCE      Acanthopanax gracilistylus [TAX:265764]
EFFICACY    Analeptic, Analgesic, Diuretic
COMMENT     Araliaceae (ginseng family) Acanthopanax gracilistylus root bark (dried)
///
ENTRY       D09296            Crude     Drug
NAME        Sophora subprostrata root (Non-JPS);
            Sophorae subprostratae radix
COMPONENT   Matrine [CPD:C10774], Oxymatrine [CPD:C10749], Caulophylline [CPD:C10760], Anagyrine [CPD:C10750], Sophoranone [CPD:C08719], Soporanchromene, Sophoradin, Sophoradochromene, Pterocarpine, l-Trifolirhizin, Maackiain
SOURCE      Sophora subprostrata, Sophora [TAX:3896]
REMARK      Therapeutic category: 5100
            Product: D09296<JP>
EFFICACY    Anti-inflammatory
COMMENT     Fabaceae (pea family) Sophora subprostrata root and rhizome; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025976
///
ENTRY       D09297            Crude     Drug
NAME        Ligusticum sinese rhizome (Non-JPS);
            Ligusticum root and rhizome;
            Ligustici rhizoma
COMPONENT   3-Butylphthalide, Cnidilide [CPD:C16937], Anethole [CPD:C10428], Estragole [CPD:C10452], Osmorhizole, Isoosmorhizole, Anisaldehyde [CPD:C10761]
SOURCE      Ligusticum sinense [TAX:49555], Ligusticum jeholense [TAX:49553]
REMARK      Therapeutic category: 5100
            Product: D09297<JP>
EFFICACY    Analgesic
COMMENT     Apiaceae (carrot family) Ligusticum sinense or Ligusticum jeholense root and rhizome; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96025977
///
ENTRY       D09314                      Drug
NAME        Ofatumumab (USAN/INN);
            Ofatumumab (genetical recombination) (JAN);
            Arzerra (TN);
            Kesimpta (TN)
FORMULA     C6480H10022N1742O2020S44
EXACT_MASS  145970.276
MOL_WEIGHT  146060.2301
REMARK      Therapeutic category: 1190 4291
            ATC code: L01FA02 L04AA52
            Product: D09314<JP/US>
EFFICACY    Antineoplastic, Anti-CD20 antibody
  DISEASE   Chronic lymphocytic leukemia [DS:H00005]
            Multiple sclerosis [DS:H01490]
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
INTERACTION  
DBLINKS     CAS: 679818-59-8
            PubChem: 96025994
///
ENTRY       D09315                      Drug
NAME        Canakinumab (USAN/INN);
            Canakinumab (genetical recombination) (JAN);
            Ilaris (TN)
FORMULA     C6452H9958N1722O2010S42
EXACT_MASS  145065.8205
MOL_WEIGHT  145155.1643
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC08
            Product: D09315<JP/US>
EFFICACY    Anti-inflammatory disease, Anti-IL-1 beta antibody
  DISEASE   Cryopyrin-associated periodic syndromes [DS:H00282]
            Tumor necrosis factor receptor associated periodic syndrome [DS:H00912]
            Hyperimmunoglobulin D syndrome /Mevalonate kinase deficiency [DS:H00206]
            Familial mediterranean fever [DS:H00288]
            Systemic juvenile idiopathic arthritis [DS:H01672]
COMMENT     Monoclonal antibody
TARGET      IL1B [HSA:3553] [KO:K04519]
INTERACTION  
DBLINKS     CAS: 914613-48-2
            PubChem: 96025995
///
ENTRY       D09316                      Drug
NAME        Pegloticase (USAN/INN);
            Krystexxa (TN)
FORMULA     C1549H2430N408O448S8
EXACT_MASS  34171.7673
MOL_WEIGHT  34192.8533
SOURCE      Sus scrofa [TAX:9823]
REMARK      ATC code: M04AX02
            Product: D09316<US>
EFFICACY    Gout suppressant
  DISEASE   Chronic gout [DS:H01532]
COMMENT     Pegloticase is PEG-recombinant uricase [EC:1.7.3.3]
INTERACTION  
DBLINKS     CAS: 885051-90-1
            PubChem: 96025996
///
ENTRY       D09317            Mixture   Drug
NAME        Nabiximols (USAN);
            Sativex (TN)
COMPONENT   Cannabidiol [CPD:C07578], Tetrahydrocannabinol [DR:D00306]
REMARK      ATC code: N02BG10
EFFICACY    Pain relief
COMMENT     Relief of pain in patients with advanced cancer, who experience inadequate analgesia during optimized chronic opioid therapy
DBLINKS     CAS: 56575-23-6
            PubChem: 96025997
///
ENTRY       D09318                      Drug
NAME        Indacaterol (USAN/INN)
FORMULA     C24H28N2O3
EXACT_MASS  392.21
MOL_WEIGHT  392.4907
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: R03AC18
            Chemical structure group: DG01057
            Product (DG01057): D09319<JP>
            Product (mixture): D11862<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 312753-06-3
            PubChem: 96025998
            ChEBI: 68575
            LigandBox: D09318
ATOM        29
            1   C1c C    16.5900  -17.5700
            2   C1b C    17.8500  -16.8700
            3   C8y C    15.4000  -16.8700
            4   N1b N    19.0400  -17.5000
            5   C1y C    20.2300  -16.8700
            6   C1x C    20.3700  -15.4700
            7   C8y C    21.7000  -15.1200
            8   C8y C    22.4700  -16.3800
            9   C1x C    21.4900  -17.4300
            10  C8x C    22.4000  -13.9300
            11  C8y C    23.8700  -13.9300
            12  C8y C    24.5700  -15.1200
            13  C8x C    23.8700  -16.3800
            14  C1b C    25.9700  -15.1200
            15  C1a C    26.6700  -13.9300
            16  C1b C    24.5000  -12.7400
            17  C1a C    25.9700  -12.7400
            18  C8y C    14.2100  -17.5000
            19  C8y C    12.9500  -16.8000
            20  C8y C    12.9500  -15.4000
            21  C8x C    14.2100  -14.7000
            22  C8x C    15.4000  -15.4000
            23  C8x C    14.2100  -18.9000
            24  C8x C    12.9500  -19.6000
            25  C8y C    11.7600  -18.9000
            26  N4x N    11.7600  -17.5000
            27  O5x O    10.5700  -19.6000
            28  O1a O    11.7600  -14.7000
            29  O1a O    16.5900  -18.9700
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   12  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19    3  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24    3  22 1
            25   18  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   19  26 1
            30   25  27 2
            31   20  28 1
            32    1  29 1 #Down
///
ENTRY       D09319                      Drug
NAME        Indacaterol maleate (JAN/USAN);
            Arcapta neohaler (TN)
FORMULA     C24H28N2O3. C4H4O4
EXACT_MASS  508.221
MOL_WEIGHT  508.5629
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AC18
            Chemical structure group: DG01057
            Product (DG01057): D09319<JP>
            Product (mixture): D10505<JP> D11862<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 753498-25-8
            PubChem: 96025999
            ChEBI: 68573
            LigandBox: D09319
ATOM        37
            1   C1c C    12.1100  -17.5700
            2   C1b C    13.3700  -16.8700
            3   C8y C    10.9200  -16.8700
            4   N1b N    14.5600  -17.5000
            5   C1y C    15.7500  -16.8700
            6   C1x C    15.8900  -15.4700
            7   C8y C    17.2200  -15.1200
            8   C8y C    17.9900  -16.3800
            9   C1x C    17.0100  -17.4300
            10  C8x C    17.9200  -13.9300
            11  C8y C    19.3900  -13.9300
            12  C8y C    20.0900  -15.1200
            13  C8x C    19.3900  -16.3800
            14  C1b C    21.4200  -15.1200
            15  C1a C    22.1200  -13.9300
            16  C1b C    20.0200  -12.8100
            17  C1a C    21.4200  -12.8100
            18  C8y C     9.8000  -17.5000
            19  C8y C     8.5400  -16.8000
            20  C8y C     8.5400  -15.4000
            21  C8x C     9.8000  -14.7000
            22  C8x C    10.9200  -15.4000
            23  C8x C     9.8000  -18.9000
            24  C8x C     8.5400  -19.6000
            25  C8y C     7.3500  -18.9000
            26  N4x N     7.3500  -17.5000
            27  O5x O     6.1600  -19.6000
            28  O1a O     7.3500  -14.7000
            29  O1a O    12.1100  -18.9700
            30  C2b C    23.7300  -16.5200
            31  C2b C    25.4800  -16.5200
            32  C6a C    23.0300  -17.7100
            33  C6a C    26.1800  -17.7100
            34  O6a O    27.5100  -17.7100
            35  O6a O    21.6300  -17.7100
            36  O6a O    23.7300  -18.9000
            37  O6a O    25.4800  -18.9000
BOND        39
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   12  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19    3  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24    3  22 1
            25   18  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   19  26 1
            30   25  27 2
            31   20  28 1
            32    1  29 1 #Down
            33   30  31 2
            34   30  32 1
            35   31  33 1
            36   33  34 2
            37   32  35 1
            38   32  36 2
            39   33  37 1
///
ENTRY       D09320                      Drug
NAME        Aderbasib (USAN/INN)
FORMULA     C21H28N4O5
EXACT_MASS  416.206
MOL_WEIGHT  416.4708
EFFICACY    Antineoplastic, ADAM metallopeptidase inhibitor
COMMENT     ADMA (A Disintegrin And Metalloproteinase) inhibitor
TARGET      ADAM10 [HSA:102] [KO:K06704]
            ADAM17 [HSA:6868] [KO:K06059]
DBLINKS     CAS: 791828-58-5
            PubChem: 96026000
            LigandBox: D09320
ATOM        30
            1   C8y C    28.3500  -21.3500
            2   C8x C    28.3500  -22.7500
            3   C8x C    29.5400  -23.4500
            4   C8x C    30.8000  -22.7500
            5   C8x C    30.8000  -21.3500
            6   C8x C    29.5400  -20.6500
            7   N1y N    27.1600  -20.6500
            8   C1x C    27.1600  -19.2500
            9   C1x C    25.9000  -18.5500
            10  N1y N    24.7100  -19.2500
            11  C1x C    24.7100  -20.6500
            12  C1x C    25.9000  -21.3500
            13  C5a C    23.5200  -18.5500
            14  C1y C    21.7000  -19.7400
            15  O5a O    23.5200  -17.1500
            16  N1y N    20.5100  -19.0400
            17  C1x C    19.2500  -19.7400
            18  C1z C    19.2500  -21.1400
            19  C1x C    20.4400  -21.8400
            20  C1y C    21.7000  -21.1400
            21  C7a C    20.5100  -17.6400
            22  O7a O    19.3200  -16.9400
            23  O6a O    21.7000  -16.9400
            24  C1a C    18.1300  -17.6400
            25  C1x C    18.4800  -22.4000
            26  C1x C    17.8500  -21.1400
            27  C5a C    22.9066  -21.8500
            28  N1b N    24.1163  -21.1647
            29  O1b O    25.3366  -21.8830
            30  O5a O    22.8951  -23.2400
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   14  13 1 #Down
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   14  20 1
            23   16  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   25  18 1
            28   18  26 1
            29   26  25 1
            30   20  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
///
ENTRY       D09321                      Drug
NAME        Obinutuzumab (USAN);
            Obinutuzumab (genetical recombination) (JAN);
            Gazyva (TN)
FORMULA     C6512H10060N1712O2020S44
EXACT_MASS  145972.4812
MOL_WEIGHT  146062.6732
REMARK      Therapeutic category: 4291
            ATC code: L01FA03
            Product: D09321<JP/US>
EFFICACY    Antineoplastic, Anti-CD20 antibody
  DISEASE   Chronic lymphocytic leukemia [DS:H00005]
            Follicular lymphoma [DS:H01613]
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
INTERACTION  
DBLINKS     CAS: 949142-50-1
            PubChem: 96026001
///
ENTRY       D09322                      Drug
NAME        Carzenide (INN);
            4-(Aminosulfonyl)benzoic acid
FORMULA     C7H7NO4S
EXACT_MASS  201.0096
MOL_WEIGHT  201.1998
EFFICACY    Diuretic
DBLINKS     CAS: 138-41-0
            PubChem: 96026002
            ChEBI: 177418
            PDB-CCD: 4SO
            LigandBox: D09322
ATOM        13
            1   C8y C    22.4000  -21.9800
            2   C8x C    22.4000  -23.3800
            3   C8x C    23.5900  -24.0800
            4   C8y C    24.8500  -23.3800
            5   C8x C    24.8500  -21.9800
            6   C8x C    23.5900  -21.2800
            7   S4a S    21.1400  -21.2800
            8   N1a N    19.9500  -20.5800
            9   O3c O    21.8400  -20.0900
            10  O3c O    20.4400  -22.4700
            11  C6a C    26.0400  -24.0800
            12  O6a O    27.2300  -23.4500
            13  O6a O    26.0400  -25.5500
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    4  11 1
            12   11  12 1
            13   11  13 2
///
ENTRY       D09323                      Drug
NAME        Ataluren (USAN/INN);
            Translarna (TN)
FORMULA     C15H9FN2O3
EXACT_MASS  284.0597
MOL_WEIGHT  284.242
REMARK      ATC code: M09AX03
EFFICACY    Duchenne muscular dystrophy therapeutic agent
COMMENT     Treatment of disorders caused by nonsense (premature stop codon) mutations
DBLINKS     CAS: 775304-57-9
            PubChem: 96026003
            PDB-CCD: JBF
            LigandBox: D09323
ATOM        21
            1   C8y C    16.8500  -20.4727
            2   N5x N    17.3098  -21.7950
            3   O2x O    18.7095  -21.7663
            4   C8y C    19.1148  -20.4262
            5   N5x N    17.9655  -19.6267
            6   C8y C    20.4286  -19.9695
            7   C8y C    15.5197  -20.0701
            8   C8x C    21.6360  -20.6777
            9   C8x C    22.8534  -19.9863
            10  C8x C    22.7934  -18.5863
            11  C8x C    21.6596  -17.8799
            12  C8y C    20.4422  -18.5712
            13  C8x C    15.5447  -18.6900
            14  C8y C    14.3423  -17.9729
            15  C8x C    13.1201  -18.6556
            16  C8x C    13.1005  -20.0314
            17  C8x C    14.3029  -20.7485
            18  X   F    19.2248  -17.8548
            19  C6a C    14.3621  -16.5901
            20  O6a O    15.5752  -15.9125
            21  O6a O    13.1508  -15.8675
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     1   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    6  12 1
            14    7  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19    7  17 1
            20   12  18 1
            21   14  19 1
            22   19  20 1
            23   19  21 2
///
ENTRY       D09324                      Drug
NAME        Bederocin (USAN/INN)
FORMULA     C20H21BrFN3OS
EXACT_MASS  449.0573
MOL_WEIGHT  450.3676
EFFICACY    Antibacterial, tRNA Synthetase inhibitor
TARGET      methionyl-tRNA synthetase (MetRS) [KO:K01874]
DBLINKS     CAS: 757942-43-1
            PubChem: 96026004
            PDB-CCD: U7S
            LigandBox: D09324
ATOM        27
            1   C8x C     7.6300  -19.0400
            2   C8x C     7.6300  -20.4400
            3   C8x C     8.8424  -21.1400
            4   C8y C    10.0549  -20.4400
            5   C8y C    10.0549  -19.0400
            6   C8x C     8.8424  -18.3400
            7   C8y C    11.2673  -21.1400
            8   C8x C    12.4797  -20.4400
            9   C8y C    12.4797  -19.0400
            10  N4x N    11.2673  -18.3400
            11  O5x O    11.2673  -22.5400
            12  N1b N    13.6773  -18.3485
            13  C1b C    14.8656  -19.0345
            14  C1b C    16.0564  -18.3469
            15  C1b C    17.2460  -19.0337
            16  N1b N    18.4361  -18.3465
            17  C1b C    19.6262  -19.0335
            18  C8y C    20.8161  -18.3463
            19  S2x S    22.1386  -18.7158
            20  C8y C    22.9021  -17.5739
            21  C8y C    22.0520  -16.4949
            22  C8y C    20.7632  -16.9700
            23  C1a C    19.6048  -16.1948
            24  X   Br   22.4258  -15.1714
            25  C2c C    24.2891  -17.5897
            26  C2a C    25.0273  -18.6901
            27  X   F    24.9496  -16.2651
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   22  23 1
            26   21  24 1
            27   20  25 1
            28   25  26 2
            29   25  27 1
///
ENTRY       D09325                      Drug
NAME        Blinatumomab (USAN/INN);
            Blinatumomab (genetical recombination) (JAN);
            Blincyto (TN)
FORMULA     C2367H3577N649O772S19
EXACT_MASS  54052.5286
MOL_WEIGHT  54085.8484
REMARK      Therapeutic category: 4291
            ATC code: L01FX07
            Product: D09325<JP/US>
EFFICACY    Antineoplastic, Anti-CD19 and CD3 antibody
  DISEASE   B-cell precursor acute lymphoblastic leukemia (Philadelphia chromosome-negative) [DS:H00001]
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CD19 [HSA:930] [KO:K06465]
            CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
INTERACTION  
DBLINKS     CAS: 853426-35-4
            PubChem: 96026005
///
ENTRY       D09326                      Drug
NAME        Carmegliptin dihydrochloride (USAN)
FORMULA     C20H28FN3O3. 2HCl
EXACT_MASS  449.1648
MOL_WEIGHT  450.3749
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Chemical structure group: DG01281
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 813452-14-1
            PubChem: 96026006
            LigandBox: D09326
ATOM        29
            1   C8y C    18.8300  -24.4300
            2   C8y C    18.8300  -25.8300
            3   C8x C    20.0900  -26.5300
            4   C8y C    21.2800  -25.8300
            5   C8y C    21.2800  -24.4300
            6   C8x C    20.0900  -23.7300
            7   O2a O    17.6400  -23.7300
            8   C1a C    16.4500  -24.4300
            9   O2a O    17.6400  -26.5300
            10  C1a C    16.4500  -25.8300
            11  C1x C    22.4700  -26.5300
            12  C1x C    23.7300  -25.8300
            13  N1y N    23.7300  -24.4300
            14  C1y C    22.4700  -23.7300
            15  C1x C    24.9200  -23.7300
            16  C1y C    24.9200  -22.3300
            17  C1y C    23.7300  -21.6300
            18  C1x C    22.4700  -22.3300
            19  N1a N    23.7300  -20.1600
            20  N1y N    26.1800  -21.5600
            21  C1x C    27.3000  -22.4000
            22  C1y C    28.4200  -21.5600
            23  C1x C    28.0000  -20.2300
            24  C5x C    26.6000  -20.2300
            25  C1b C    29.7500  -21.9800
            26  X   F    30.7300  -21.0700
            27  O5x O    25.7600  -19.1100
            28  X   Cl   32.9000  -23.5900
            29  X   Cl   32.9000  -25.5500
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   17  19 1 #Down
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28   22  25 1 #Down
            29   25  26 1
            30   24  27 2
///
ENTRY       D09327                      Drug
NAME        Cositecan (USAN);
            Karenitecin (TN)
FORMULA     C25H28N2O4Si
EXACT_MASS  448.1818
MOL_WEIGHT  448.5863
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Camptothecin [CPD:C01897] analog
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 203923-89-1
            PubChem: 96026007
            ChEBI: 177492
ATOM        32
            1   C8x C    18.0285  -22.7067
            2   C8x C    18.0285  -24.1109
            3   C8x C    19.2220  -24.8129
            4   C8y C    20.4156  -24.1109
            5   C8y C    20.4156  -22.7067
            6   C8x C    19.2220  -22.0046
            7   N5x N    21.6793  -24.8129
            8   C8y C    22.8728  -24.1109
            9   C8y C    22.8728  -22.7067
            10  C8y C    21.6793  -22.0046
            11  C8y C    24.2067  -24.5321
            12  N4y N    25.0492  -23.4088
            13  C1x C    24.2067  -22.2855
            14  C8y C    26.3832  -23.4088
            15  C8y C    27.0852  -24.6023
            16  C8y C    26.4534  -25.7958
            17  C8x C    24.9790  -25.7958
            18  C1z C    27.1554  -26.9893
            19  C7x C    28.4894  -26.9893
            20  O7x O    29.1212  -25.7958
            21  C1x C    28.4192  -24.6023
            22  O5x O    27.0852  -22.1451
            23  O6a O    29.1914  -28.2531
            24  C1b C    21.6793  -20.6707
            25  C1b C    25.7513  -26.9893
            26  O1a O    27.1554  -28.4637
            27  C1a C    25.0492  -28.2531
            28  C1b C    22.8953  -19.9686
            29  Z   Si   22.8954  -18.5647
            30  C1a C    24.2995  -18.5647
            31  C1a C    21.4912  -18.5647
            32  C1a C    22.8954  -17.1605
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   12  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   15  21 1
            25   17  11 2
            26   14  22 2
            27   19  23 2
            28   10  24 1
            29   18  25 1 #Down
            30   18  26 1 #Up
            31   25  27 1
            32   24  28 1
            33   28  29 1
            34   29  30 1
            35   29  31 1
            36   29  32 1
///
ENTRY       D09328                      Drug
NAME        Cixutumumab (USAN)
FORMULA     C6500H10052N1724O2036S44
EXACT_MASS  146244.3741
MOL_WEIGHT  146334.5521
EFFICACY    Antineoplastic, Insulin-like growth factor 1 receptor antibody
COMMENT     Monoclonal antibody
            Treatment of solid tumors
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 947687-12-9
            PubChem: 96026008
///
ENTRY       D09329                      Drug
NAME        Conatumumab (USAN/INN)
FORMULA     C6466H10006N1730O2024S40
EXACT_MASS  145554.2053
MOL_WEIGHT  145643.6104
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCTVSGGSIS SGDYFWSWIR QLPGKGLEWI GHIHNSGTTY
            YNPSLKSRVT ISVDTSKKQF SLRLSSVTAA DTAVYYCARD RGGDYYYGMD VWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VDKYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSVLTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDLS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQGIS RSYLAWYQQK PGQAPSLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QFGSSPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H97, H49-H205, H266-H326, H372-H430, H231-H'231, H234-H'234, L23-L89, L135-L195, H225-L215, H'225-L'215; Glycosylation site: H302)
  TYPE      Peptide
EFFICACY    Antineoplastic, TRAIL receptor 2 agonist
COMMENT     Monoclonal antibody
TARGET      TNFRSF10B (TRAILR2, CD262) [HSA:8795] [KO:K04722]
DBLINKS     CAS: 896731-82-1
            PubChem: 96026009
///
ENTRY       D09330                      Drug
NAME        Delafloxacin (USAN)
FORMULA     C18H12ClF3N4O4
EXACT_MASS  440.0499
MOL_WEIGHT  440.7605
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA23
            Chemical structure group: DG01215
            Product (DG01215): D09331<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 189279-58-1
            PubChem: 96026010
            LigandBox: D09330
ATOM        30
            1   C8y C    21.0000  -12.6000
            2   C8y C    21.0000  -11.2000
            3   N4y N    22.1900  -13.3000
            4   C8y C    19.7400  -13.3000
            5   C8y C    22.1900  -10.5000
            6   C8x C    19.7400  -10.5000
            7   C8x C    23.4500  -12.6000
            8   C8y C    22.1900  -14.7000
            9   C8y C    18.5500  -12.6000
            10  C8y C    23.4500  -11.2000
            11  O5x O    22.1900   -9.1000
            12  C8y C    18.5500  -11.2000
            13  N1y N    17.3600  -13.3000
            14  C6a C    24.6400  -10.5000
            15  X   F    17.3600  -10.5000
            16  O6a O    25.9000  -11.2000
            17  O6a O    24.6400   -9.0300
            18  N5x N    21.0000  -15.4000
            19  C8y C    21.0000  -16.8000
            20  C8y C    22.2600  -17.5000
            21  C8x C    23.4500  -16.8000
            22  C8y C    23.4500  -15.4000
            23  X   F    22.2600  -18.9000
            24  X   Cl   19.7400  -14.7000
            25  C1x C    17.0100  -14.6300
            26  C1y C    15.6800  -14.2800
            27  C1x C    16.0300  -12.9500
            28  O1a O    14.4900  -14.9800
            29  N1a N    19.8100  -17.5000
            30  X   F    24.6400  -14.7000
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17    7  10 2
            18    9  12 1
            19    8  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24    8  22 1
            25   20  23 1
            26    4  24 1
            27   13  25 1
            28   25  26 1
            29   26  27 1
            30   13  27 1
            31   26  28 1
            32   19  29 1
            33   22  30 1
///
ENTRY       D09331                      Drug
NAME        Delafloxacin meglumine (USAN);
            Baxdela (TN)
FORMULA     C18H12ClF3N4O4. C7H17NO5
EXACT_MASS  635.1606
MOL_WEIGHT  635.9741
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA23
            Chemical structure group: DG01215
            Product (DG01215): D09331<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 352458-37-8
            PubChem: 96026011
            LigandBox: D09331
ATOM        43
            1   C8y C    14.5600  -21.4200
            2   C8y C    14.5600  -20.0200
            3   N4y N    15.7500  -22.1200
            4   C8y C    13.3000  -22.1200
            5   C8y C    15.7500  -19.3200
            6   C8x C    13.3000  -19.3200
            7   C8x C    17.0100  -21.4200
            8   C8y C    15.7500  -23.5200
            9   C8y C    12.1100  -21.4200
            10  C8y C    17.0100  -20.0200
            11  O5x O    15.7500  -17.9200
            12  C8y C    12.1100  -20.0200
            13  N1y N    10.9200  -22.1200
            14  C6a C    18.2000  -19.3200
            15  X   F    10.9200  -19.3200
            16  O6a O    19.4600  -20.0200
            17  O6a O    18.2000  -17.8500
            18  N5x N    14.5600  -24.2200
            19  C8y C    14.5600  -25.6200
            20  C8y C    15.8200  -26.3200
            21  C8x C    17.0100  -25.6200
            22  C8y C    17.0100  -24.2200
            23  X   F    15.8200  -27.7200
            24  X   Cl   13.3000  -23.5200
            25  C1x C    10.5700  -23.4500
            26  C1y C     9.2400  -23.1000
            27  C1x C     9.5900  -21.7700
            28  O1a O     8.0500  -23.8000
            29  N1a N    13.3700  -26.3200
            30  X   F    18.2000  -23.5200
            31  N1b N    23.7300  -22.6800
            32  C1b C    24.9424  -23.3800
            33  C1a C    22.5176  -23.3800
            34  C1c C    26.1379  -22.6896
            35  C1c C    27.3253  -23.3751
            36  C1c C    28.5165  -22.6871
            37  C1c C    29.7060  -23.3738
            38  C1b C    30.8961  -22.6865
            39  O1a O    32.0862  -23.3735
            40  O1a O    29.7062  -24.7798
            41  O1a O    28.5165  -21.2803
            42  O1a O    26.1380  -21.2803
            43  O1a O    27.3255  -24.7798
BOND        45
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17    7  10 2
            18    9  12 1
            19    8  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24    8  22 1
            25   20  23 1
            26    4  24 1
            27   13  25 1
            28   25  26 1
            29   26  27 1
            30   13  27 1
            31   26  28 1
            32   19  29 1
            33   22  30 1
            34   31  32 1
            35   31  33 1
            36   32  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   37  40 1 #Up
            43   36  41 1 #Down
            44   34  42 1 #Down
            45   35  43 1 #Down
///
ENTRY       D09332                      Drug
NAME        Denenicokin (USAN/INN)
FORMULA     C676H1087N205O203S8
EXACT_MASS  15580.8802
MOL_WEIGHT  15590.6357
EFFICACY    Antineoplastic, Biological response modifier
COMMENT     recombinant human interleukin 21 [HSA:59067] [KO:K05434]
TARGET      IL21R (CD360) [HSA:50615] [KO:K05075]
DBLINKS     CAS: 716840-32-3
            PubChem: 96026012
///
ENTRY       D09333                      Drug
NAME        Dutogliptin (USAN)
FORMULA     C10H20BN3O3
EXACT_MASS  241.1598
MOL_WEIGHT  241.0951
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Chemical structure group: DG01282
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 852329-66-9
            PubChem: 96026013
ATOM        17
            1   N1x N     8.8200  -25.4800
            2   C1x C     9.2400  -26.7400
            3   C1x C    10.6400  -26.7400
            4   C1y C    11.0600  -25.4100
            5   C1x C     9.9400  -24.5700
            6   N1b N    12.2500  -24.7100
            7   C1b C    13.4400  -25.4100
            8   C5a C    14.6300  -24.7100
            9   N1y N    15.8200  -25.4100
            10  O5a O    14.6300  -23.3100
            11  C1x C    16.1700  -26.8100
            12  C1x C    17.5700  -26.8100
            13  C1x C    18.0600  -25.5500
            14  C1y C    17.0100  -24.6400
            15  Z   B    17.0378  -23.2434
            16  O1a O    18.2438  -22.5784
            17  O1a O    15.8177  -22.5062
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     4   6 1 #Down
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   14  15 1 #Down
            17   15  16 1
            18   15  17 1
///
ENTRY       D09334                      Drug
NAME        Dutogliptin tartrate (USAN)
FORMULA     C10H20BN3O3. C4H6O6
EXACT_MASS  391.1762
MOL_WEIGHT  391.1819
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Chemical structure group: DG01282
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 890402-81-0
            PubChem: 96026014
ATOM        27
            1   N1x N     9.7300  -23.6600
            2   C1x C    10.1500  -24.9200
            3   C1x C    11.5500  -24.9200
            4   C1y C    11.9700  -23.5900
            5   C1x C    10.8500  -22.7500
            6   N1b N    13.1600  -22.8900
            7   C1b C    14.3500  -23.5900
            8   C5a C    15.5400  -22.8900
            9   N1y N    16.7300  -23.5900
            10  O5a O    15.5400  -21.4200
            11  C1x C    17.0800  -24.9900
            12  C1x C    18.4800  -24.9900
            13  C1x C    18.9700  -23.7300
            14  C1y C    17.9200  -22.8200
            15  Z   B    17.9200  -21.4200
            16  O1a O    19.1800  -20.7200
            17  O1a O    16.7300  -20.6500
            18  C6a C    23.1700  -22.1200
            19  C1c C    24.3824  -22.8200
            20  O6a O    21.9576  -22.8200
            21  C1c C    25.5779  -22.1296
            22  C6a C    26.7653  -22.8151
            23  O6a O    23.1700  -20.7200
            24  O1a O    25.5780  -20.7203
            25  O6a O    27.9565  -22.1271
            26  O6a O    26.7655  -24.2198
            27  O1a O    24.3825  -24.2198
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     4   6 1 #Down
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   14  15 1 #Down
            17   15  16 1
            18   15  17 1
            19   18  19 1
            20   18  20 1
            21   19  21 1
            22   21  22 1
            23   18  23 2
            24   21  24 1 #Up
            25   22  25 1
            26   22  26 2
            27   19  27 1 #Up
///
ENTRY       D09335                      Drug
NAME        Elagolix (USAN/INN)
FORMULA     C32H30F5N3O5
EXACT_MASS  631.2106
MOL_WEIGHT  631.5897
REMARK      ATC code: H01CC03
            Chemical structure group: DG01345
            Product (DG01345): D09336<US>
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
COMMENT     Treatment of hormone-dependent diseases such as endometriosis, uterine fibroids, prostate cancer, and benign prostatic hyperplasia
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 834153-87-6
            PubChem: 96026015
            ChEBI: 177453
            PDB-CCD: F5O
            LigandBox: D09335
ATOM        45
            1   C8x C    10.7800  -20.3700
            2   C8y C    10.7800  -21.7700
            3   C8y C    11.9924  -22.4700
            4   C8y C    13.2049  -21.7700
            5   C8x C    13.2049  -20.3700
            6   C8x C    11.9924  -19.6700
            7   X   F    11.9924  -23.8698
            8   O2a O     9.5676  -22.4700
            9   C1a C     8.3721  -21.7796
            10  C8y C    14.4360  -22.4810
            11  C8y C    14.4357  -23.8699
            12  N4y N    15.6480  -24.5702
            13  C8y C    16.8606  -23.8705
            14  N4y N    16.8609  -22.4816
            15  C8y C    15.6486  -21.7813
            16  O5x O    15.6487  -20.3704
            17  C1a C    13.2113  -24.5765
            18  C1b C    15.6477  -26.8796
            19  C1b C    18.0853  -21.7751
            20  O5x O    18.0797  -24.5747
            21  C8y C    16.8842  -27.5941
            22  C8y C    16.8836  -28.9799
            23  C8x C    18.0957  -29.6805
            24  C8x C    19.3085  -28.9810
            25  C8x C    19.3091  -27.5951
            26  C8y C    18.0969  -26.8946
            27  C1d C    15.6607  -29.6853
            28  X   F    14.4482  -30.3853
            29  X   F    16.3607  -30.8978
            30  X   F    14.9607  -28.4729
            31  X   F    18.0971  -25.4804
            32  C1c C    19.2763  -22.4633
            33  N1b N    20.4663  -21.7767
            34  C1b C    21.6559  -22.4640
            35  C1b C    22.8465  -21.7770
            36  C1b C    24.0358  -22.4642
            37  C6a C    25.2265  -21.7771
            38  O6a O    26.4157  -22.4643
            39  O6a O    25.2271  -20.3703
            40  C8y C    19.9763  -23.6757
            41  C8x C    19.2767  -24.8875
            42  C8x C    19.9767  -26.0999
            43  C8x C    21.3767  -26.0999
            44  C8x C    22.0763  -24.8882
            45  C8x C    21.3763  -23.6758
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     2   8 1
            9     8   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   15  16 2
            18   11  17 1
            19   12  18 1
            20   14  19 1
            21   13  20 2
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   26  31 1
            34   19  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   32  40 1 #Down
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   40  45 1
///
ENTRY       D09336                      Drug
NAME        Elagolix sodium (USAN);
            Orilissa (TN)
FORMULA     C32H29F5N3O5. Na
EXACT_MASS  653.1925
MOL_WEIGHT  653.5715
REMARK      ATC code: H01CC03
            Chemical structure group: DG01345
            Product (DG01345): D09336<US>
            Product (mixture): D12137<US>
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
  DISEASE   Endometriosis [DS:H01639]
COMMENT     Management of hormone-dependent diseases such as endometrisis, uterine fibroids, prostate cancer, and benign prostatic hyperplasia
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 832720-36-2
            PubChem: 96026016
            LigandBox: D09336
ATOM        46
            1   C8x C    17.0800  -17.9900
            2   C8y C    17.0800  -19.3200
            3   C8y C    18.2700  -20.0200
            4   C8y C    19.4600  -19.3200
            5   C8x C    19.4600  -17.9900
            6   C8x C    18.2700  -17.2900
            7   X   F    18.2700  -21.4200
            8   O2a O    15.8900  -20.0200
            9   C1a C    14.7000  -19.3900
            10  C8y C    20.7200  -20.0200
            11  C8y C    20.7200  -21.4200
            12  N4y N    21.9100  -22.1200
            13  C8y C    23.1000  -21.4200
            14  N4y N    23.1000  -20.0200
            15  C8y C    21.9100  -19.3900
            16  O5x O    21.9100  -17.9900
            17  C1a C    19.5300  -22.1200
            18  C1b C    21.9100  -24.4300
            19  C1b C    24.2900  -19.3200
            20  O5x O    24.2900  -22.1200
            21  C8y C    23.1000  -25.1300
            22  C8y C    23.1000  -26.4600
            23  C8x C    24.3600  -27.1600
            24  C8x C    25.5500  -26.4600
            25  C8x C    25.5500  -25.1300
            26  C8y C    24.3600  -24.4300
            27  C1d C    21.9100  -27.1600
            28  X   F    20.7200  -27.8600
            29  X   F    22.6100  -28.3500
            30  X   F    21.2100  -25.9700
            31  X   F    24.3600  -23.0300
            32  C1c C    25.4800  -20.0200
            33  N1b N    26.6700  -19.3200
            34  C1b C    27.8600  -20.0200
            35  C1b C    29.0500  -19.3900
            36  C1b C    30.1700  -20.0200
            37  C6a C    31.3600  -19.3900
            38  O6a O    32.5500  -20.0200 #-
            39  O6a O    31.3600  -17.9900
            40  C8y C    26.1800  -21.2100
            41  C8x C    25.4800  -22.4000
            42  C8x C    26.1800  -23.6600
            43  C8x C    27.5800  -23.6600
            44  C8x C    28.2800  -22.4000
            45  C8x C    27.5800  -21.2100
            46  Z   Na   32.0008  -22.2762 #+
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     2   8 1
            9     8   9 1
            10    4  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   15  16 2
            18   11  17 1
            19   12  18 1
            20   14  19 1
            21   13  20 2
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   26  31 1
            34   19  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42   32  40 1 #Down
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   40  45 1
///
ENTRY       D09337                      Drug
NAME        Elotuzumab (USAN);
            Elotuzumab (genetical recombination) (JAN);
            Empliciti (TN)
FORMULA     C6476H9982N1714O2016S42
EXACT_MASS  145361.9532
MOL_WEIGHT  145451.5545
REMARK      Therapeutic category: 4291
            ATC code: L01FX08
            Product: D09337<JP/US>
EFFICACY    Antineoplastic, Anti-SLAMF7 antibody
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Monoclonal antibody
TARGET      SLAMF7 (CD319) [HSA:57823] [KO:K06733]
INTERACTION  
DBLINKS     CAS: 915296-00-3
            PubChem: 96026017
///
ENTRY       D09338                      Drug
NAME        Entinostat (JAN/USAN/INN)
FORMULA     C21H20N4O3
EXACT_MASS  376.1535
MOL_WEIGHT  376.4085
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
REMARK      ATC code: L01XH05
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
INTERACTION  
DBLINKS     CAS: 209783-80-2
            PubChem: 96026018
            ChEBI: 132082
            LigandBox: D09338
ATOM        28
            1   O7a O    17.5700  -22.1900
            2   C7a C    18.7824  -22.8900
            3   C1b C    16.3576  -22.8900
            4   N1b N    19.9779  -22.1996
            5   O6a O    18.7825  -24.2898
            6   C8y C    15.1621  -22.1996
            7   C8x C    15.1620  -20.7903
            8   N5x N    13.9496  -20.0903
            9   C8x C    12.7372  -20.7903
            10  C8x C    12.7372  -22.1997
            11  C8x C    13.9496  -22.8996
            12  C1b C    21.1653  -22.8851
            13  C8y C    22.3565  -22.1971
            14  C8x C    23.5460  -22.8838
            15  C8x C    24.7584  -22.1838
            16  C8y C    24.7584  -20.7838
            17  C8x C    23.5689  -20.0971
            18  C8x C    22.3565  -20.7971
            19  C5a C    25.9841  -20.0758
            20  N1b N    27.1921  -20.7730
            21  O5a O    25.9838  -18.6901
            22  C8y C    28.3730  -20.0910
            23  C8y C    29.5677  -20.7807
            24  C8x C    30.7802  -20.0807
            25  C8x C    30.7801  -18.6807
            26  C8x C    29.5854  -17.9910
            27  C8x C    28.3730  -18.6910
            28  N1a N    29.5680  -22.1897
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   23  28 1
///
ENTRY       D09339                      Drug
NAME        Esomeprazole potassium (USAN)
FORMULA     C17H18N3O3S. K
EXACT_MASS  383.0706
MOL_WEIGHT  383.5064
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC05
            Chemical structure group: DG00023
            Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 161796-84-5
            PubChem: 96026019
            LigandBox: D09339
ATOM        25
            1   C8x C    18.6200  -21.0000
            2   C8y C    18.6200  -22.4000
            3   C8x C    19.8800  -23.1000
            4   C8x C    19.8800  -20.3000
            5   C8y C    21.0700  -21.0000
            6   C8y C    21.0700  -22.4000
            7   N5x N    22.4000  -22.8900
            8   C8y C    23.2400  -21.7000
            9   N4x N    22.4000  -20.5800 #-
            10  S4a S    24.6400  -21.7000
            11  C1b C    25.3400  -23.0300
            12  C8y C    26.7400  -23.0300
            13  C8y C    27.4400  -24.2200
            14  C8y C    28.8400  -24.2200
            15  C8y C    29.4700  -23.0300
            16  C8x C    28.8400  -21.7700
            17  N5x N    27.4400  -21.7700
            18  C1a C    30.9400  -23.0300
            19  O2a O    29.5400  -25.4100
            20  C1a C    30.9400  -25.4100
            21  C1a C    26.7400  -25.4100
            22  O3c O    25.3400  -20.5800
            23  O2a O    17.4300  -23.1000
            24  C1a C    16.2400  -22.4000
            25  Z   K    22.1200  -18.8300 #+
BOND        26
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
///
ENTRY       D09340                      Drug
NAME        Esreboxetine (USAN/INN)
FORMULA     C19H23NO3
EXACT_MASS  313.1678
MOL_WEIGHT  313.3908
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      Chemical structure group: DG01309
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
COMMENT     Fluoxetine derivative
            Treatment of depression
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 98819-76-2
            PubChem: 96026020
            LigandBox: D09340
ATOM        23
            1   C8x C    16.2400  -24.2900
            2   C8x C    16.2400  -22.8900
            3   C8y C    17.4300  -22.1900
            4   C8y C    18.6900  -22.8900
            5   C8x C    18.6900  -24.2900
            6   C8x C    17.4300  -24.9900
            7   O2a O    17.4300  -20.7900
            8   O2a O    19.8800  -22.1900
            9   C1c C    21.0700  -22.8900
            10  C1y C    22.2600  -22.1900
            11  O2x O    22.2600  -20.7900
            12  C1x C    23.5200  -20.0900
            13  C1x C    24.7100  -20.7900
            14  N1x N    24.7100  -22.1900
            15  C1x C    23.5200  -22.8900
            16  C8y C    21.0700  -24.2900
            17  C8x C    22.2600  -24.9900
            18  C8x C    22.2600  -26.3900
            19  C8x C    21.0700  -27.0900
            20  C8x C    19.8800  -26.3900
            21  C8x C    19.8800  -24.9900
            22  C1b C    18.6453  -20.0949
            23  C1a C    18.6511  -18.6903
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    9  16 1 #Down
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24    7  22 1
            25   22  23 1
///
ENTRY       D09341                      Drug
NAME        Esreboxetine succinate (USAN)
FORMULA     C19H23NO3. C4H6O4
EXACT_MASS  431.1944
MOL_WEIGHT  431.4789
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      Chemical structure group: DG01309
EFFICACY    Pain relief, Selective noradrenaline reuptake inhibitor (NRI)
COMMENT     Fluoxetine derivative
            Treatment of chronic neuropathic pain
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 635724-55-9
            PubChem: 96026021
            LigandBox: D09341
ATOM        31
            1   C8x C    10.0100  -24.0100
            2   C8x C    10.0100  -22.6100
            3   C8y C    11.2000  -21.9100
            4   C8y C    12.4600  -22.6100
            5   C8x C    12.4600  -24.0100
            6   C8x C    11.2000  -24.7100
            7   O2a O    11.2000  -20.5100
            8   O2a O    13.6500  -21.9100
            9   C1c C    14.8400  -22.6100
            10  C1y C    16.0300  -21.9100
            11  O2x O    16.0300  -20.5100
            12  C1x C    17.2900  -19.8100
            13  C1x C    18.4800  -20.5100
            14  N1x N    18.4800  -21.9100
            15  C1x C    17.2900  -22.6100
            16  C8y C    14.8400  -24.0100
            17  C8x C    16.0300  -24.7100
            18  C8x C    16.0300  -26.1100
            19  C8x C    14.8400  -26.8100
            20  C8x C    13.6500  -26.1100
            21  C8x C    13.6500  -24.7100
            22  C1b C    12.4600  -19.8100
            23  C1a C    12.4600  -18.4100
            24  C6a C    22.2600  -22.4700
            25  C1b C    23.4724  -23.1700
            26  O6a O    21.0476  -23.1700
            27  O6a O    22.2600  -21.0700
            28  C1b C    24.6679  -22.4796
            29  C6a C    25.8553  -23.1651
            30  O6a O    27.0465  -22.4771
            31  O6a O    25.8555  -24.5698
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    9  16 1 #Down
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24    7  22 1
            25   22  23 1
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 2
///
ENTRY       D09342                      Drug
NAME        Etaracizumab (USAN/INN);
            Abegrin (TN)
FORMULA     C6392H9908N1732O1996S42
EXACT_MASS  144211.5312
MOL_WEIGHT  144300.2007
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Anti-alpha-v-beta-3 antibody
COMMENT     Monoclonal antibody
            Treatment of metastatic melanoma, prostate cancer
TARGET      ITGAV/ITGB3 [HSA:3685 3690] [KO:K06487 K06493]
DBLINKS     CAS: 892553-42-3
            PubChem: 96026022
///
ENTRY       D09343                      Drug
NAME        Farletuzumab (USAN);
            Farletuzumab (genetical recombination) (JAN)
FORMULA     C6466H9928N1716O2020S42
EXACT_MASS  145279.5164
MOL_WEIGHT  145369.0297
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      FOLR1 [HSA:2348] [KO:K13649]
DBLINKS     CAS: 896723-44-7
            PubChem: 96026023
///
ENTRY       D09344                      Drug
NAME        Fasobegron (INN)
FORMULA     C24H24ClNO4
EXACT_MASS  425.1394
MOL_WEIGHT  425.9047
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
EFFICACY    beta3-Adrenergic receptor agonist
TARGET      ADRB3 [HSA:155] [KO:K04143]
INTERACTION  
DBLINKS     CAS: 643094-49-9
            PubChem: 96026024
            LigandBox: D09344
ATOM        30
            1   C8y C    16.6600  -27.0200
            2   C8x C    16.6600  -25.6200
            3   C8x C    15.4700  -24.9200
            4   C8x C    14.2100  -25.6200
            5   C8y C    14.2100  -27.0200
            6   C8x C    15.4700  -27.7200
            7   X   Cl   13.0200  -27.7200
            8   C1c C    17.8500  -27.7200
            9   C1b C    19.0400  -27.0200
            10  O1a O    17.8500  -29.1200
            11  N1b N    20.2300  -27.7200
            12  C1b C    21.4200  -27.0200
            13  C1b C    22.6100  -27.7200
            14  C8y C    23.8000  -27.0200
            15  C8x C    24.9900  -27.7200
            16  C8x C    26.2500  -27.0200
            17  C8y C    26.2500  -25.6200
            18  C8x C    25.0600  -24.9200
            19  C8x C    23.8000  -25.6200
            20  C8y C    27.4400  -24.9200
            21  C8x C    28.6300  -25.6200
            22  C8y C    29.8900  -24.9200
            23  C8y C    29.8900  -23.5200
            24  C8x C    28.7000  -22.8200
            25  C8x C    27.4400  -23.5200
            26  O2a O    31.0800  -25.6200
            27  C1a C    32.2700  -24.9200
            28  C6a C    31.0800  -22.8200
            29  O6a O    32.2700  -23.5200
            30  O6a O    31.0800  -21.4200
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   22  26 1
            29   26  27 1
            30   23  28 1
            31   28  29 1
            32   28  30 2
///
ENTRY       D09345                      Drug
NAME        Figitumumab (USAN)
FORMULA     C6462H9948N1736O2020S54
EXACT_MASS  145915.3992
MOL_WEIGHT  146006.0597
EFFICACY    Antineoplastic, Insulin-like growth factor 1 receptor antibody
COMMENT     Monoclonal antibody
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 943453-46-1
            PubChem: 96026025
///
ENTRY       D09346                      Drug
NAME        Fosbretabulin disodium (USAN)
FORMULA     C18H19O8P. 2Na
EXACT_MASS  440.0613
MOL_WEIGHT  440.292
REMARK      Chemical structure group: DG01415
EFFICACY    Antineoplastic
  DISEASE   Treatment of cancer and ocular vascular proliferative disorders
COMMENT     tubulin depolymerizing agent
            Combretastatin A-4 [CPD:C20268] derivative
DBLINKS     PubChem: 96026026
            LigandBox: D09346
ATOM        29
            1   C8y C    18.7916  -20.3636
            2   C8y C    18.7916  -21.7582
            3   C8y C    19.9769  -22.4555
            4   C8x C    21.2320  -21.7582
            5   C8y C    21.2320  -20.3636
            6   C8x C    19.9769  -19.6664
            7   C2b C    22.4174  -19.6664
            8   C2b C    23.8119  -19.6664
            9   C8y C    24.9973  -20.3636
            10  C8x C    24.9859  -21.7582
            11  C8y C    26.1879  -22.4652
            12  C8y C    27.4710  -21.7778
            13  C8x C    27.4126  -20.3833
            14  C8x C    26.2106  -19.6762
            15  O2a O    17.5810  -22.4506
            16  C1a C    16.3972  -21.7605
            17  O2a O    19.9598  -23.8499
            18  C1a C    18.7566  -24.5250
            19  O2a O    17.5810  -19.6713
            20  C1a C    16.3972  -20.3614
            21  O2a O    28.5700  -22.4652
            22  C1a C    29.7926  -21.8159
            23  O2b O    26.1603  -23.8498
            24  P1b P    24.9560  -24.5136
            25  O1c O    23.5392  -25.4201 #-
            26  O1c O    24.2783  -23.3131
            27  O1c O    25.6489  -25.7407 #-
            28  Z   Na   30.8544  -24.3381 #+
            29  Z   Na   30.8544  -25.9418 #+
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    2  15 1
            17   15  16 1
            18    3  17 1
            19   17  18 1
            20    1  19 1
            21   19  20 1
            22   12  21 1
            23   21  22 1
            24   11  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   24  27 1
///
ENTRY       D09347                      Drug
NAME        Fostamatinib (USAN)
FORMULA     C23H26FN6O9P
EXACT_MASS  580.1483
MOL_WEIGHT  580.4595
REMARK      ATC code: B02BX09
            Chemical structure group: DG01419
            Product (DG01419): D09348<US>
EFFICACY    Antineoplastic, Immunomodulator, Tyrosin kinase inhibitor
COMMENT     Treatment of rheumatoid arthritis, immune thrombocytopenic purpura, and B-cell lymphoma
TARGET      SYK [HSA:6850] [KO:K05855]
DBLINKS     CAS: 901119-35-5
            PubChem: 96026027
            PDB-CCD: 2RC
            LigandBox: D09347
ATOM        40
            1   N1b N    19.2868  -25.2551
            2   C8y C    19.2868  -23.8526
            3   N5x N    18.0947  -23.1513
            4   C8x C    18.0947  -21.7488
            5   C8y C    19.2868  -21.0475
            6   C8y C    20.5491  -21.7488
            7   N5x N    20.5491  -23.1513
            8   X   F    19.2868  -19.6450
            9   N1b N    21.7413  -21.0475
            10  C8y C    22.9334  -21.7488
            11  N5x N    24.1256  -21.0475
            12  C8y C    25.3879  -21.7488
            13  C8y C    25.3879  -23.1513
            14  C8x C    24.1957  -23.8526
            15  C8x C    22.9334  -23.1513
            16  N1y N    26.5800  -21.0475
            17  C5x C    27.7722  -21.7488
            18  C1z C    27.7722  -23.1513
            19  O2x O    26.5800  -23.8526
            20  C1a C    28.9644  -23.8526
            21  C1a C    28.9644  -22.4500
            22  O5x O    28.9644  -21.0475
            23  C1b C    26.5800  -19.6450
            24  O2b O    27.7722  -18.9437
            25  P1b P    27.7722  -17.5412
            26  C8y C    20.5014  -25.9564
            27  C8x C    20.5014  -27.3587
            28  C8y C    21.7161  -28.0600
            29  C8y C    22.9307  -27.3587
            30  C8y C    22.9307  -25.9564
            31  C8x C    21.7161  -25.2551
            32  O2a O    24.1474  -28.0612
            33  O2a O    24.1474  -25.2539
            34  O2a O    21.7161  -29.4625
            35  O1c O    29.1747  -17.5412
            36  O1c O    26.3697  -17.5412
            37  O1c O    27.7722  -16.1386
            38  C1a C    25.3688  -25.9589
            39  C1a C    25.3580  -27.3623
            40  C1a C    22.9196  -30.1575
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   13  19 1
            22   18  20 1
            23   18  21 1
            24   17  22 2
            25   16  23 1
            26   23  24 1
            27   24  25 1
            28    1  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   30  33 1
            37   28  34 1
            38   25  35 1
            39   25  36 1
            40   25  37 2
            41   33  38 1
            42   32  39 1
            43   34  40 1
///
ENTRY       D09348                      Drug
NAME        Fostamatinib disodium (USAN);
            Fostamatinib sodium hydrate (JAN);
            Fostamatinib disodium hexahydrate;
            Tavalisse (TN)
FORMULA     C23H24FN6O9P. 6H2O. 2Na
EXACT_MASS  732.1756
MOL_WEIGHT  732.5148
REMARK      ATC code: B02BX09
            Chemical structure group: DG01419
            Product (DG01419): D09348<US>
EFFICACY    Antineoplastic, Immunomodulator, Tyrosin kinase inhibitor
  DISEASE   Immune thrombocytopenia [DS:H01240]
COMMENT     Treatment of rheumatoid arthritis, immune thrombocytopenic purpura, and B-cell lymphoma
TARGET      SYK [HSA:6850] [KO:K05855]
DBLINKS     CAS: 914295-16-2
            PubChem: 96026028
            LigandBox: D09348
ATOM        48
            1   N1b N    18.1871  -24.9940
            2   C8y C    18.1871  -23.5898
            3   N5x N    16.9936  -22.8877
            4   C8x C    16.9936  -21.4836
            5   C8y C    18.1871  -20.7815
            6   C8y C    19.4509  -21.4836
            7   N5x N    19.4509  -22.8877
            8   X   F    18.1871  -19.3773
            9   N1b N    20.6444  -20.7815
            10  C8y C    21.8379  -21.4836
            11  N5x N    23.0315  -20.7815
            12  C8y C    24.2952  -21.4836
            13  C8y C    24.2952  -22.8877
            14  C8x C    23.1017  -23.5898
            15  C8x C    21.8379  -22.8877
            16  N1y N    25.4887  -20.7815
            17  C5x C    26.6823  -21.4836
            18  C1z C    26.6823  -22.8877
            19  O2x O    25.4887  -23.5898
            20  C1a C    27.8758  -23.5898
            21  C1a C    27.8758  -22.1856
            22  O5x O    27.8758  -20.7815
            23  C1b C    25.4887  -19.3773
            24  O2b O    26.6823  -18.6753
            25  P1b P    26.6823  -17.2711
            26  C8y C    19.3807  -25.6960
            27  C8x C    19.3807  -27.1002
            28  C8y C    20.5742  -27.8023
            29  C8y C    21.8379  -27.1002
            30  C8y C    21.8379  -25.6960
            31  C8x C    20.5742  -24.9940
            32  O2a O    23.0315  -27.8023
            33  O2a O    23.0315  -24.9940
            34  O2a O    20.5742  -29.2064
            35  O1c O    28.0864  -17.2711 #-
            36  O1c O    25.2781  -17.2711 #-
            37  O1c O    26.6823  -15.8669
            38  C1a C    24.2250  -25.6960
            39  C1a C    24.2250  -27.1002
            40  C1a C    21.7677  -29.9085
            41  Z   Na   30.2629  -15.7967 #+
            42  Z   Na   30.2629  -18.5348 #+
            43  O0  O    30.3800  -28.8400
            44  O0  O    30.3800  -28.8400
            45  O0  O    30.3800  -28.8400
            46  O0  O    30.3800  -28.8400
            47  O0  O    30.3800  -28.8400
            48  O0  O    30.3800  -28.8400
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   13  19 1
            22   18  20 1
            23   18  21 1
            24   17  22 2
            25   16  23 1
            26   23  24 1
            27   24  25 1
            28    1  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   30  33 1
            37   28  34 1
            38   25  35 1
            39   25  36 1
            40   25  37 2
            41   33  38 1
            42   32  39 1
            43   34  40 1
BRACKET     1    28.4200  -29.7500   28.4200  -27.5800
            1    31.1500  -27.5800   31.1500  -29.7500
            1  6
  ORIGINAL  1   43
  REPEAT    1   44  45  46  47  48
///
ENTRY       D09349                      Drug
NAME        Ibipinabant (USAN/INN)
FORMULA     C23H20Cl2N4O2S
EXACT_MASS  486.0684
MOL_WEIGHT  487.4015
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01754  Cannabinoid receptor inverse agonist
EFFICACY    Antiobesity, Cannabinoid receptor inverse agonist
COMMENT     Treatment of obesity
TARGET      CNR1 [HSA:1268] [KO:K04277]
INTERACTION  
DBLINKS     CAS: 464213-10-3
            PubChem: 96026029
            LigandBox: D09349
ATOM        32
            1   C1y C    21.7700  -22.1200
            2   C2y C    21.7700  -23.5200
            3   N2x N    23.1000  -23.9400
            4   N1y N    23.9400  -22.8200
            5   C1x C    23.1000  -21.7000
            6   C8y C    20.6500  -24.3600
            7   C8y C    20.6500  -21.2800
            8   C8x C    18.2000  -19.8800
            9   C8x C    18.2000  -21.2800
            10  C8x C    19.3900  -21.9800
            11  C8x C    20.6500  -19.8800
            12  C8x C    19.3900  -19.1800
            13  C8x C    18.2000  -24.3600
            14  C8y C    18.2000  -25.7600
            15  C8x C    19.3900  -26.4600
            16  C8x C    20.6500  -25.7600
            17  C8x C    19.3900  -23.6600
            18  X   Cl   17.0100  -26.4600
            19  C2c C    25.3400  -22.8200
            20  N2b N    26.0400  -24.0100
            21  N1b N    26.0351  -21.6047
            22  C1a C    27.4397  -21.5989
            23  S4a S    27.4400  -23.9986
            24  C8y C    28.1548  -25.2138
            25  C8x C    27.4670  -26.4276
            26  C8x C    28.1768  -27.6344
            27  C8y C    29.5768  -27.6230
            28  C8x C    30.2646  -26.4091
            29  C8x C    29.5547  -25.2024
            30  X   Cl   30.3065  -28.8645
            31  O3c O    28.1252  -22.7892
            32  O3c O    26.7449  -25.2253
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     1   7 1 #Up
            8     8   9 2
            9     9  10 1
            10   10   7 2
            11    7  11 1
            12   11  12 2
            13    8  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16   6 1
            18    6  17 2
            19   13  17 1
            20   14  18 1
            21    4  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   23  31 2
            35   23  32 2
///
ENTRY       D09350                      Drug
NAME        Indeglitazar (USAN)
FORMULA     C19H19NO6S
EXACT_MASS  389.0933
MOL_WEIGHT  389.4223
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01732  Non-thiazolidinedione type PPAR agonist
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) agonist
COMMENT     Treatment of type II diabetes
TARGET      NR1C (PPAR) [HSA:5465 5467 5468] [KO:K07294 K04504 K08530]
INTERACTION  
DBLINKS     CAS: 835619-41-5
            PubChem: 96026030
            PDB-CCD: ET1
            LigandBox: D09350
ATOM        27
            1   C8x C    11.5500  -23.3100
            2   C8y C    11.5500  -24.7100
            3   C8x C    12.7400  -25.4100
            4   C8x C    14.0000  -24.7100
            5   C8y C    14.0000  -23.3100
            6   C8x C    12.7400  -22.6100
            7   O2a O    10.3600  -25.4100
            8   C1a C     9.1700  -24.7100
            9   S4a S    15.1900  -22.6100
            10  N4y N    16.3800  -23.3100
            11  C8y C    16.8000  -24.6400
            12  C8y C    18.2000  -24.6400
            13  C8y C    18.6900  -23.3100
            14  C8x C    17.5700  -22.4700
            15  C8x C    16.1000  -25.8300
            16  C8x C    16.7300  -27.0900
            17  C8y C    18.2000  -27.0900
            18  C8x C    18.9000  -25.9000
            19  O2a O    18.8300  -28.3500
            20  C1a C    20.2300  -28.3500
            21  O3c O    14.4900  -21.4200
            22  O3c O    15.8900  -21.4200
            23  C1b C    19.8800  -22.6100
            24  C1b C    21.0700  -23.3100
            25  C6a C    22.2600  -22.6100
            26  O6a O    23.4500  -23.3100
            27  O6a O    22.2600  -21.2100
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16   11  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 2
            21   17  19 1
            22   19  20 1
            23    9  21 2
            24    9  22 2
            25   23  24 1
            26   23  13 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D09351                      Drug
NAME        Larazotide (USAN/INN)
FORMULA     C32H55N9O10
EXACT_MASS  725.4072
MOL_WEIGHT  725.8334
REMARK      Chemical structure group: DG02225
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammatory and autoimmune diseases
DBLINKS     CAS: 258818-34-7
            PubChem: 96026031
            ChEBI: 177799
            LigandBox: D09351
ATOM        51
            1   N1a N     7.1400  -17.5000
            2   C1b C     8.3524  -18.2000
            3   C5a C     9.5479  -17.5096
            4   N1b N    10.7353  -18.1951
            5   C1b C    11.9265  -17.5071
            6   O5a O     9.5480  -16.1003
            7   C5a C    13.1160  -18.1938
            8   N1b N    14.3061  -17.5065
            9   O5a O    13.1162  -19.5998
            10  C1c C    15.4962  -18.1935
            11  C5a C    16.6860  -17.5063
            12  C1c C    15.4964  -19.5998
            13  C1a C    16.6891  -20.2883
            14  C1a C    14.2643  -20.3115
            15  N1b N    17.8762  -18.1934
            16  O5a O    16.6860  -16.1002
            17  C1c C    19.0660  -17.5062
            18  C5a C    20.2562  -18.1934
            19  C1b C    19.0660  -16.1002
            20  C1c C    20.2589  -15.4114
            21  C1a C    21.4447  -16.0960
            22  C1a C    20.2591  -14.0003
            23  N1b N    21.4460  -17.5062
            24  O5a O    20.2565  -19.5997
            25  C1c C    22.6362  -18.1934
            26  C5a C    23.8260  -17.5062
            27  C1c C    22.6365  -19.5997
            28  C1a C    23.8291  -20.2883
            29  C1a C    21.4043  -20.3115
            30  N1b N    25.0162  -18.1934
            31  O5a O    23.8260  -16.1002
            32  C1c C    26.2060  -17.5062
            33  C5a C    27.3962  -18.1934
            34  N1y N    28.5860  -17.5062
            35  O5a O    27.3965  -19.5997
            36  C1b C    26.2060  -16.1002
            37  C1b C    27.3989  -15.4114
            38  C5a C    27.3991  -14.0003
            39  N1a N    28.5897  -13.3128
            40  O5a O    26.1649  -13.2874
            41  C1y C    29.6976  -18.3161
            42  C1x C    30.8068  -17.5058
            43  C1x C    30.3791  -16.2005
            44  C1x C    29.0054  -16.2039
            45  C5a C    29.6987  -19.7399
            46  N1b N    30.8976  -20.4309
            47  C1b C    32.0848  -19.7442
            48  C6a C    33.2773  -20.4315
            49  O6a O    34.4650  -19.7445
            50  O6a O    33.2785  -21.8397
            51  O5a O    28.4728  -20.4490
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9    10   8 1
            10   10  11 1
            11   10  12 1 #Down
            12   12  13 1
            13   12  14 1
            14   11  15 1
            15   11  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1 #Up
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   18  23 1
            23   18  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   27  28 1
            28   27  29 1
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   32  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   34  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   34  44 1
            45   41  45 1 #Up
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   48  50 2
            51   45  51 2
///
ENTRY       D09352                      Drug
NAME        Larazotide acetate (USAN)
FORMULA     C32H55N9O10. C2H4O2
EXACT_MASS  785.4283
MOL_WEIGHT  785.8854
SEQUENCE    Gly Gly Val Leu Gln Pro Gly
  TYPE      Peptide
REMARK      Chemical structure group: DG02225
EFFICACY    Anti-inflammatory
COMMENT     Treatment of celiac disease and treatment of inflammatory bowel disease
DBLINKS     CAS: 881851-50-9
            PubChem: 96026032
            LigandBox: D09352
ATOM        55
            1   N1a N     9.8000  -22.7500
            2   C1b C    10.9900  -23.4500
            3   C5a C    12.2500  -22.7500
            4   N1b N    13.4400  -23.4500
            5   C1b C    14.6300  -22.7500
            6   O5a O    12.2500  -21.3500
            7   C5a C    15.8200  -23.4500
            8   N1b N    17.0100  -22.7500
            9   O5a O    15.8200  -24.8500
            10  C1c C    18.2000  -23.4500
            11  C5a C    19.3900  -22.7500
            12  C1c C    18.2000  -24.8500
            13  C1a C    19.3900  -25.5500
            14  C1a C    17.0100  -25.6200
            15  N1b N    20.6500  -23.4500
            16  O5a O    19.3900  -21.3500
            17  C1c C    21.8400  -22.7500
            18  C5a C    23.0300  -23.4500
            19  C1b C    21.8400  -21.3500
            20  C1c C    23.0300  -20.6500
            21  C1a C    24.2200  -21.3500
            22  C1a C    23.0300  -19.2500
            23  N1b N    24.2200  -22.7500
            24  O5a O    23.0300  -24.8500
            25  C1c C    25.4100  -23.4500
            26  C5a C    26.6000  -22.7500
            27  C1c C    25.4100  -24.8500
            28  C1a C    26.6000  -25.5500
            29  C1a C    24.1500  -25.6200
            30  N1b N    27.7900  -23.4500
            31  O5a O    26.6000  -21.3500
            32  C1c C    29.0500  -22.7500
            33  C5a C    30.2400  -23.4500
            34  N1y N    31.4300  -22.7500
            35  O5a O    30.2400  -24.8500
            36  C1b C    29.0500  -21.3500
            37  C1b C    30.2400  -20.6500
            38  C5a C    30.2400  -19.2500
            39  N1a N    31.4300  -18.5500
            40  O5a O    28.9800  -18.4800
            41  C1y C    32.5500  -23.5900
            42  C1x C    33.6700  -22.7500
            43  C1x C    33.2500  -21.4200
            44  C1x C    31.8500  -21.4200
            45  C5a C    32.5500  -24.9900
            46  N1b N    33.7400  -25.6900
            47  C1b C    34.9300  -24.9900
            48  C6a C    36.1200  -25.6900
            49  O6a O    37.3800  -24.9900
            50  O6a O    36.1200  -27.1600
            51  O5a O    31.2900  -25.7600
            52  C6a C    40.3200  -21.5600
            53  O6a O    41.5324  -22.2600
            54  C1a C    39.1076  -22.2600
            55  O6a O    40.3200  -20.1600
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9    10   8 1
            10   10  11 1
            11   10  12 1 #Down
            12   12  13 1
            13   12  14 1
            14   11  15 1
            15   11  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1 #Up
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   18  23 1
            23   18  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   27  28 1
            28   27  29 1
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   32  36 1 #Up
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   34  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   34  44 1
            45   41  45 1 #Up
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   48  50 2
            51   45  51 2
            52   52  53 1
            53   52  54 1
            54   52  55 2
///
ENTRY       D09353                      Drug
NAME        Levomefolic acid (USAN/INN);
            Levomefolinic acid;
            L-5-Methyltetrahydrofolic acid;
            Metafolin (TN)
FORMULA     C20H25N7O6
EXACT_MASS  459.1866
MOL_WEIGHT  459.4558
EFFICACY    Supplement (folic acid)
COMMENT     See 5-Methyltetrahydrofolate [CPD:C00440]
            Treatment and prevention of folate deficiency
DBLINKS     CAS: 31690-09-2
            PubChem: 96026033
            ChEBI: 136009
            PDB-CCD: C2F THH
            LigandBox: D09353
ATOM        33
            1   C8y C    16.9400  -25.6200
            2   C8y C    16.9400  -24.2200
            3   N1x N    18.1300  -26.3900
            4   N4x N    15.6800  -26.3900
            5   N1y N    18.1300  -23.5200
            6   C8y C    15.6800  -23.5900
            7   C1x C    19.3900  -25.6900
            8   C8y C    14.4900  -25.6200
            9   C1y C    19.3900  -24.2200
            10  N5x N    14.4900  -24.2200
            11  O5x O    15.6800  -22.1900
            12  N1a N    13.3000  -26.3200
            13  C1b C    20.5800  -23.5200
            14  N1b N    21.7700  -24.2200
            15  C8y C    22.9600  -23.5200
            16  C8x C    24.2200  -24.2200
            17  C8x C    22.9600  -22.1200
            18  C8x C    25.4100  -23.5200
            19  C8x C    24.1500  -21.4200
            20  C8y C    25.4100  -22.1200
            21  C5a C    26.6000  -21.4200
            22  N1b N    27.7900  -22.1200
            23  O5a O    26.6000  -20.0200
            24  C1c C    29.0500  -21.4200
            25  C1b C    30.2400  -22.1200
            26  C6a C    29.0500  -20.0200
            27  C1b C    31.4300  -21.4200
            28  O6a O    30.2400  -19.3200
            29  O6a O    27.7900  -19.3200
            30  C6a C    32.6900  -22.1200
            31  O6a O    33.8800  -21.4200
            32  O6a O    32.6900  -23.5200
            33  C1a C    18.1128  -22.1201
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 2
            34   19  20 1
            35    5  33 1
///
ENTRY       D09354                      Drug
NAME        Levomefolate calcium (USAN);
            Levomefolinate calcium;
            Metafolin (TN)
FORMULA     C20H23N7O6. Ca
EXACT_MASS  497.1336
MOL_WEIGHT  497.5179
REMARK      Product (mixture): D12130<US>
EFFICACY    Supplement (folic acid)
COMMENT     L-5-Methyltetrahydrofolate
            See Folic acid [DR:D00070]
            Treatment and prevention of folate deficiency
DBLINKS     CAS: 151533-22-1
            PubChem: 96026034
            ChEBI: 189695
            LigandBox: D09354
ATOM        34
            1   C8y C    17.0100  -25.6200
            2   C8y C    17.0100  -24.2200
            3   N1x N    18.2000  -26.3900
            4   N4x N    15.7500  -26.3900
            5   N1y N    18.2000  -23.5200
            6   C8y C    15.7500  -23.5900
            7   C1x C    19.4600  -25.6900
            8   C8y C    14.5600  -25.6200
            9   C1y C    19.4600  -24.2200
            10  N5x N    14.5600  -24.2200
            11  O5x O    15.7500  -22.1900
            12  N1a N    13.3700  -26.3200
            13  C1b C    20.6500  -23.5200
            14  N1b N    21.8400  -24.2200
            15  C8y C    23.0300  -23.5200
            16  C8x C    24.2900  -24.2200
            17  C8x C    23.0300  -22.1200
            18  C8x C    25.4800  -23.5200
            19  C8x C    24.2200  -21.4200
            20  C8y C    25.4800  -22.1200
            21  C5a C    26.6700  -21.4200
            22  N1b N    27.8600  -22.1200
            23  O5a O    26.6700  -20.0200
            24  C1c C    29.1200  -21.4200
            25  C1b C    30.2400  -22.1200
            26  C6a C    29.1200  -20.0200
            27  C1b C    31.4300  -21.4200
            28  O6a O    30.2400  -19.3200 #-
            29  O6a O    27.8600  -19.3200
            30  C6a C    32.6900  -22.1200
            31  O6a O    33.8800  -21.4200 #-
            32  O6a O    32.6900  -23.5200
            33  C1a C    18.2000  -22.1200
            34  Z   Ca   32.7600  -19.3200 #2+
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 2
            34   19  20 1
            35    5  33 1
///
ENTRY       D09355                      Drug
NAME        Linaclotide (JAN/USAN);
            Linzess (TN);
            Constella (TN)
FORMULA     C59H79N15O21S6
EXACT_MASS  1525.3899
MOL_WEIGHT  1526.7365
SEQUENCE    Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr
            (Disulfide bridge: 1-6, 2-10, 5-13)
  TYPE      Peptide
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      Therapeutic category: 2399
            ATC code: A06AX04
            Chemical structure group: DG00079
            Product (DG00079): D09355<JP/US>
EFFICACY    Peristaltic accelerator, Enterotoxin receptor agonist
  DISEASE   Irritable bowel syndrome [DS:H01615]
COMMENT     Treatment of irritabele bowel syndrome with constipation (IBS-C), chronic constipation and other gastrointestinal disorders
TARGET      GUCY2C [HSA:2984] [KO:K12320]
INTERACTION  
DBLINKS     CAS: 851199-59-2
            PubChem: 96026035
            ChEBI: 68551
            LigandBox: D09355
ATOM        101
            1   C6a C     5.1100  -12.9500
            2   C1b C     6.3000  -13.6500
            3   C1b C     7.5600  -12.9500
            4   C1y C     8.7500  -13.6500
            5   N1x N     9.9400  -12.9500
            6   C5x C    11.2000  -13.6500
            7   C1y C    12.3900  -12.9500
            8   N1x N    13.5800  -13.6500
            9   C5x C    14.8400  -12.9500
            10  C1y C    16.0300  -13.6500
            11  C1x C    17.2200  -12.9500
            12  S3x S    18.4800  -13.6500
            13  S3x S    18.4800  -15.0500
            14  C1x C    17.2900  -15.7500
            15  C1y C    17.2900  -17.1500
            16  N1x N    16.1000  -17.8500
            17  C5x C    14.8400  -17.1500
            18  C1y C    13.6500  -17.8500
            19  N1x N    12.4600  -17.1500
            20  C5x C    11.2000  -17.8500
            21  C1y C    10.0100  -17.1500
            22  C1b C     8.8200  -17.8500
            23  O5x O    14.8400  -15.7500
            24  C1b C    13.6500  -21.9100
            25  O5x O    11.2000  -19.2500
            26  C8y C     8.8200  -19.2500
            27  N1x N    10.0100  -15.7500
            28  C5x C     8.7500  -15.0500
            29  O5x O    11.2000  -14.8400
            30  C1b C    12.3900  -11.5500
            31  O5x O    14.8400  -11.5500
            32  N1a N    16.0300  -14.8400
            33  S3a S    13.5800  -10.8500
            34  C5a C    18.4800  -17.8500
            35  N1b N    19.7400  -17.1500
            36  C1c C    20.9300  -17.8500
            37  C5a C    22.1200  -17.1500
            38  N1y N    23.3800  -17.8500
            39  O5a O    18.4800  -19.2500
            40  C8x C     7.6300  -19.9500
            41  C8x C     7.6300  -21.3500
            42  C8y C     8.8200  -22.0500
            43  C8x C    10.0100  -21.3500
            44  C8x C    10.0100  -19.9500
            45  O1a O     8.8200  -23.4500
            46  O5x O     7.6300  -15.7500
            47  O5a O    22.1200  -15.7500
            48  C1x C    23.3800  -19.2500
            49  C1x C    24.7100  -19.6700
            50  C1x C    25.4800  -18.5500
            51  C1y C    24.7100  -17.4300
            52  C5a C    25.1300  -16.1000
            53  O5a O    26.5300  -15.8200
            54  N1b N    24.2200  -15.0500
            55  C1c C    24.2200  -13.6500
            56  C5a C    25.4100  -12.9500
            57  C1a C    23.0300  -12.9500
            58  O5a O    26.6000  -13.6500
            59  N1b N    25.4100  -11.5500
            60  C1c C    24.2200  -10.8500
            61  C1b C    23.0300  -11.5500
            62  C5a C    24.2200   -9.4500
            63  S3a S    21.9100  -10.8500
            64  N1b N    25.4100   -8.7500
            65  C1c C    26.6000   -9.4500
            66  O5a O    23.0300   -8.7500
            67  C5a C    26.6000  -10.8500
            68  N1b N    27.8600  -11.5500
            69  C1b C    27.8600  -12.9500
            70  C1c C    27.7900   -8.7500
            71  O1a O    28.9800   -9.4500
            72  C1a C    27.7900   -7.3500
            73  S3a S    14.8400  -22.6100
            74  S3a S    25.0600  -22.6100
            75  C5a C    29.0500  -13.6500
            76  N1b N    29.0500  -19.8800
            77  O5a O    27.8600  -10.1500
            78  C1b C    20.3700  -19.2500
            79  C5a C    21.0700  -20.4400
            80  O5a O    22.4000  -20.4400
            81  N1a N    20.3000  -21.7000
            82  O5a O    30.2400  -12.9500
            83  C1c C    27.5800  -21.0000
            84  C1b C    26.1800  -21.0000
            85  C5a C    28.2800  -22.1900
            86  N1b N    29.6800  -22.1900
            87  C1c C    30.8700  -22.9600
            88  C1b C    32.1300  -22.2600
            89  O5a O    27.5800  -23.3800
            90  C6a C    30.8700  -24.3600
            91  O6a O    29.6800  -25.0600
            92  O6a O    32.0600  -25.0600
            93  C8y C    32.1300  -20.8600
            94  C8x C    33.3200  -20.1600
            95  C8x C    33.3200  -18.7600
            96  C8y C    32.1300  -18.0600
            97  C8x C    30.8700  -18.7600
            98  C8x C    30.8700  -20.1600
            99  O1a O    32.1300  -16.6600
            100 O6a O     3.9200  -13.6500
            101 O6a O     5.1100  -11.5500
BOND        106
            1     1   2 1
            2     2   3 1
            3     4   3 1 #Down
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   15  14 1 #Up
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 2
            25   22  26 1
            26   21  27 1 #Down
            27   27  28 1
            28   28   4 1
            29    6  29 2
            30    7  30 1 #Down
            31    9  31 2
            32   10  32 1 #Down
            33   30  33 1
            34   15  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   34  39 2
            40   26  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   26  44 1
            46   42  45 1
            47   28  46 2
            48   37  47 2
            49   38  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  38 1
            54   51  52 1 #Down
            55   52  53 2
            56   52  54 1
            57   54  55 1
            58   55  56 1
            59   55  57 1 #Up
            60   56  58 2
            61   56  59 1
            62   60  59 1 #Up
            63   60  61 1
            64   60  62 1
            65   33  63 1
            66   62  64 1
            67   64  65 1
            68   62  66 2
            69   65  67 1
            70   67  68 1
            71   68  69 1
            72   65  70 1
            73   70  71 1 #Up
            74   70  72 1
            75   24  73 1
            76   73  74 1
            77   69  75 1
            78   75  76 1
            79   63  61 1
            80   67  77 2
            81   36  78 1 #Down
            82   78  79 1
            83   79  80 2
            84   79  81 1
            85   75  82 2
            86   83  76 1
            87   83  84 1
            88   84  74 1
            89   83  85 1
            90   85  86 1
            91   87  86 1 #Up
            92   87  88 1
            93   85  89 2
            94   87  90 1
            95   90  91 1
            96   90  92 2
            97   88  93 1
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  97  98 1
            103  93  98 2
            104  96  99 1
            105   1 100 1
            106   1 101 2
///
ENTRY       D09356                      Drug
NAME        Liprotamase (USAN);
            Trizytek (TN)
EFFICACY    Digestant (enzyme)
COMMENT     pancreatic enzyme product
DBLINKS     CAS: 884502-91-4
            PubChem: 96026036
///
ENTRY       D09357                      Drug
NAME        Mocetinostat dihydrobromide (USAN)
FORMULA     C23H20N6O. 2HBr
EXACT_MASS  556.0222
MOL_WEIGHT  558.2684
REMARK      Chemical structure group: DG01404
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC1 [HSA:3065] [KO:K06067]
            HDAC2 [HSA:3066] [KO:K06067]
            HDAC3 [HSA:8841] [KO:K11404]
            HDAC8 [HSA:55869] [KO:K11405]
            HDAC11 [HSA:79885] [KO:K11418]
DBLINKS     CAS: 944537-89-7
            PubChem: 96026037
            LigandBox: D09357
ATOM        32
            1   C8x C    13.4400  -20.7200
            2   C8x C    13.4400  -19.3200
            3   N5x N    14.6300  -18.6200
            4   C8x C    15.8900  -19.3200
            5   C8y C    15.8900  -20.7200
            6   C8x C    14.6300  -21.4200
            7   C8y C    17.0800  -21.4200
            8   N5x N    18.2700  -20.7200
            9   C8y C    19.5300  -21.4200
            10  N5x N    19.5300  -22.8200
            11  C8x C    18.3400  -23.5200
            12  C8x C    17.0800  -22.8200
            13  N1b N    20.7200  -20.7200
            14  C1b C    21.9100  -21.4200
            15  C8y C    23.1000  -20.7200
            16  C8x C    23.1000  -19.3200
            17  C8x C    24.3600  -18.6200
            18  C8y C    25.5500  -19.3200
            19  C8x C    25.5500  -20.7200
            20  C8x C    24.3600  -21.4200
            21  C5a C    26.7400  -18.6200
            22  N1b N    27.9300  -19.3200
            23  O5a O    26.7400  -17.2200
            24  C8y C    29.1200  -18.6200
            25  C8x C    29.1200  -17.2200
            26  C8x C    30.3800  -16.5200
            27  C8x C    31.5700  -17.2200
            28  C8x C    31.5700  -18.6200
            29  C8y C    30.3800  -19.3200
            30  N1a N    30.3800  -20.7200
            31  X   Br   34.3700  -19.4600
            32  X   Br   34.3700  -20.7200
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
///
ENTRY       D09358                      Drug
NAME        Naluzotan (USAN/INN)
FORMULA     C23H38N4O3S
EXACT_MASS  450.2665
MOL_WEIGHT  450.6378
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Chemical structure group: DG01279
EFFICACY    Antianxiety, Antidepressant, Serotonin 5-HT1A receptor agonist
COMMENT     Treatment of psychiatric disorders
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 740873-06-7
            PubChem: 96026038
            LigandBox: D09358
ATOM        31
            1   C8x C    14.0700  -14.9800
            2   C8y C    14.0700  -16.3800
            3   C8x C    12.8800  -17.0800
            4   C8y C    11.6200  -16.3800
            5   C8x C    11.6200  -14.9800
            6   C8x C    12.8800  -14.2800
            7   N1b N    10.4300  -17.0800
            8   C5a C     9.2400  -16.3800
            9   C1a C     8.0500  -17.0800
            10  O5a O     9.2400  -14.9800
            11  N1y N    15.2600  -17.0800
            12  C1x C    16.4500  -16.3800
            13  C1x C    17.7100  -17.0800
            14  N1y N    17.7100  -18.4800
            15  C1x C    16.5200  -19.1800
            16  C1x C    15.2600  -18.4800
            17  C1b C    18.9000  -19.1800
            18  C1b C    20.0900  -18.4800
            19  C1b C    21.2800  -19.1800
            20  C1b C    22.4700  -18.4800
            21  N1b N    23.6600  -19.1800
            22  S4a S    24.8500  -18.4800
            23  C1b C    26.0400  -19.1800
            24  C1y C    27.2300  -18.4800
            25  C1x C    27.2300  -17.0800
            26  C1x C    28.4900  -16.3800
            27  C1x C    29.6800  -17.0800
            28  C1x C    29.6800  -18.4800
            29  C1x C    28.4900  -19.1800
            30  O3c O    25.9000  -17.5000
            31  O3c O    23.7300  -17.4300
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   22  30 2
            33   22  31 2
///
ENTRY       D09359                      Drug
NAME        Naluzotan hydrochloride (USAN)
FORMULA     C23H38N4O3S. HCl
EXACT_MASS  486.2431
MOL_WEIGHT  487.0988
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Chemical structure group: DG01279
EFFICACY    Antianxiety, Antidepressant, Serotonin 5-HT1A receptor agonist
COMMENT     Treatment of depression and anxiety disorder
TARGET      HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 740873-82-9
            PubChem: 96026039
            LigandBox: D09359
ATOM        32
            1   C8x C    18.8300  -21.0700
            2   C8y C    18.8300  -22.4700
            3   C8x C    17.6400  -23.1700
            4   C8y C    16.3800  -22.4700
            5   C8x C    16.3800  -21.0700
            6   C8x C    17.6400  -20.3700
            7   N1b N    15.1900  -23.1700
            8   C5a C    14.0000  -22.4700
            9   C1a C    12.8100  -23.1700
            10  O5a O    14.0000  -21.0700
            11  N1y N    20.0200  -23.1700
            12  C1x C    21.2100  -22.4700
            13  C1x C    22.4700  -23.1700
            14  N1y N    22.4700  -24.5700
            15  C1x C    21.2800  -25.2700
            16  C1x C    20.0200  -24.5700
            17  C1b C    23.6600  -25.2700
            18  C1b C    24.8500  -24.5700
            19  C1b C    26.0400  -25.2700
            20  C1b C    27.2300  -24.5700
            21  N1b N    28.3500  -25.2700
            22  S4a S    29.5400  -24.5700
            23  C1b C    30.7300  -25.2700
            24  C1y C    31.9200  -24.5700
            25  C1x C    31.9200  -23.1700
            26  C1x C    33.1800  -22.4700
            27  C1x C    34.3700  -23.1700
            28  C1x C    34.3700  -24.5700
            29  C1x C    33.1800  -25.2700
            30  O3c O    30.5900  -23.5900
            31  O3c O    28.4200  -23.5200
            32  X   Cl   30.8000  -20.5100
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   22  30 2
            33   22  31 2
///
ENTRY       D09360                      Drug
NAME        Obeticholic acid (JAN/USAN/INN);
            Ocaliva (TN)
FORMULA     C26H44O4
EXACT_MASS  420.324
MOL_WEIGHT  420.6252
CLASS       Gastrointestinal agent
             DG01956  Bile acid preparation
REMARK      Same as: C15636
            ATC code: A05AA04
            Product: D09360<US>
EFFICACY    Choleretic
  DISEASE   Primary biliary cholangitis [DS:H01467]
COMMENT     semi-synthetic bile acid derivative
            Treatment of primary biliary cirrhosis
TARGET      NR1H4 (FXR) [HSA:9971] [KO:K08537]
INTERACTION  
DBLINKS     CAS: 459789-99-2
            PubChem: 96026040
            ChEBI: 43602
            PDB-CCD: CHC
            LigandBox: D09360
ATOM        30
            1   C1x C    10.0100  -18.7600
            2   C1y C    10.0100  -20.1600
            3   C1x C    11.2224  -20.8600
            4   C1y C    12.4349  -20.1600
            5   C1z C    12.4349  -18.7600
            6   C1x C    11.2224  -18.0600
            7   C1y C    13.6473  -20.8600
            8   C1y C    14.8597  -20.1600
            9   C1y C    14.8597  -18.7600
            10  C1y C    13.6473  -18.0600
            11  C1y C    16.0722  -18.0600
            12  C1z C    16.0722  -16.6600
            13  C1x C    14.8597  -15.9600
            14  C1x C    13.6473  -16.6600
            15  C1x C    18.4970  -18.0600
            16  C1x C    18.4970  -16.6600
            17  C1y C    17.2846  -15.9600
            18  C1b C    13.6473  -22.2600
            19  C1a C    14.8618  -22.9612
            20  O1a O     8.7976  -20.8600
            21  O1a O    16.0573  -20.8515
            22  C1a C    12.4349  -17.2200
            23  C1a C    16.0722  -15.2603
            24  C1c C    17.2846  -14.5600
            25  C1b C    18.5011  -13.8577
            26  C1a C    16.0762  -13.8623
            27  C1b C    19.6986  -14.5492
            28  C6a C    20.8849  -13.8643
            29  O6a O    22.0767  -14.5526
            30  O6a O    20.8851  -12.4602
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1 #Down
            22   18  19 1
            23    2  20 1 #Down
            24    8  21 1 #Down
            25    5  22 1 #Up
            26   12  23 1 #Up
            27   17  24 1
            28   24  25 1
            29   24  26 1 #Down
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D09361                      Drug
NAME        Oleyl oleate (NF)
FORMULA     C36H68O2
EXACT_MASS  532.5219
MOL_WEIGHT  532.9239
EFFICACY    Pharmaceutic aid (emollient, vehicle, oleaginous)
INTERACTION  
DBLINKS     CAS: 3687-45-4
            PubChem: 96026041
            ChEBI: 75626
            LigandBox: D09361
ATOM        38
            1   C1b C     8.0642  -22.4648
            2   C1b C     9.2576  -23.1668
            3   C1b C    10.4511  -22.4648
            4   C1b C    11.6445  -23.1668
            5   C1b C    12.8381  -22.4648
            6   C1b C    14.0315  -23.1668
            7   C1b C    15.2250  -22.4648
            8   C2b C    16.4886  -23.1668
            9   C2b C    18.1033  -23.1668
            10  C1b C    19.2969  -22.4648
            11  C1b C    20.4903  -23.1668
            12  C1b C    21.6838  -22.4648
            13  C1b C    22.8772  -23.1668
            14  C1b C    24.1410  -22.4648
            15  C1b C    25.3344  -23.1668
            16  C1b C    26.5279  -22.4648
            17  C1b C    27.7213  -23.1668
            18  O7a O    28.9148  -22.4648
            19  C1a C     6.8005  -23.1668
            20  C7a C    30.1083  -23.1668
            21  C1b C    31.3018  -22.4648
            22  O6a O    30.1083  -24.5709
            23  C1b C    32.4952  -23.1668
            24  C1b C    33.6887  -22.4648
            25  C1b C    34.9524  -23.1668
            26  C1b C    36.1459  -22.3945
            27  C1b C    37.3393  -23.0966
            28  C1b C    38.5336  -22.4197
            29  C2b C    39.7068  -23.1096
            30  C1b C    42.3238  -22.3945
            31  C1b C    43.5173  -23.0966
            32  C1b C    44.7107  -22.3945
            33  C1b C    45.9043  -23.0966
            34  C1b C    47.0977  -22.3945
            35  C1b C    48.2912  -23.0966
            36  C1b C    49.4846  -22.3945
            37  C1a C    50.7063  -23.0867
            38  C2b C    41.1234  -23.0749
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    1  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   30  38 1
            37   29  38 2
///
ENTRY       D09362                      Drug
NAME        Otenabant (USAN/INN)
FORMULA     C25H25Cl2N7O
EXACT_MASS  509.1498
MOL_WEIGHT  510.4183
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01754  Cannabinoid receptor inverse agonist
REMARK      Chemical structure group: DG01351
EFFICACY    Antiobesity, Cannabinoid receptor inverse agonist
COMMENT     Treatment of obesity
TARGET      CNR1 [HSA:1268] [KO:K04277]
INTERACTION  
DBLINKS     CAS: 686344-29-6
            PubChem: 96026042
            LigandBox: D09362
ATOM        35
            1   C8y C    12.0400  -21.3500
            2   N4y N    12.0400  -22.7500
            3   C8y C    13.3700  -23.1700
            4   C8y C    14.2100  -22.0500
            5   N5x N    13.3700  -20.9300
            6   C8y C    10.9200  -20.5100
            7   C8y C    10.9200  -23.5900
            8   C8x C     8.4700  -19.1100
            9   C8x C     8.4700  -20.5100
            10  C8x C     9.6600  -21.2100
            11  C8y C    10.9200  -19.1100
            12  C8x C     9.6600  -18.4100
            13  X   Cl   12.1100  -18.4100
            14  C8x C     8.4700  -23.5900
            15  C8y C     8.4700  -24.9900
            16  C8x C     9.6600  -25.6900
            17  C8x C    10.9200  -24.9900
            18  C8x C     9.6600  -22.8900
            19  X   Cl    7.2547  -25.6851
            20  N5x N    13.9199  -24.4575
            21  C8x C    15.3099  -24.6249
            22  N5x N    16.1499  -23.5049
            23  C8y C    15.5999  -22.2175
            24  N1y N    16.4569  -21.0752
            25  C1x C    17.8394  -21.2419
            26  C1x C    18.6795  -20.1220
            27  C1z C    18.1297  -18.8345
            28  C1x C    16.7472  -18.6678
            29  C1x C    15.9071  -19.7877
            30  C5a C    17.5783  -17.5433
            31  N1a N    16.1836  -17.3750
            32  O5a O    18.4028  -16.4446
            33  N1b N    19.5297  -18.8345
            34  C1b C    20.2279  -20.0437
            35  C1a C    21.6298  -20.0437
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     2   7 1
            8     8   9 2
            9     9  10 1
            10   10   6 2
            11   11  12 2
            12    8  12 1
            13    6  11 1
            14   11  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17   7 1
            19   14  18 1
            20    7  18 2
            21   15  19 1
            22    3  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26    4  23 2
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   27  33 1
            38   33  34 1
            39   34  35 1
///
ENTRY       D09363                      Drug
NAME        Otenabant hydrochloride (USAN)
FORMULA     C25H25Cl2N7O. HCl
EXACT_MASS  545.1264
MOL_WEIGHT  546.8792
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01754  Cannabinoid receptor inverse agonist
REMARK      Chemical structure group: DG01351
EFFICACY    Antiobesity, Cannabinoid receptor inverse agonist
COMMENT     Treatment of obesity
TARGET      CNR1 [HSA:1268] [KO:K04277]
INTERACTION  
DBLINKS     CAS: 686347-12-6
            PubChem: 96026043
            LigandBox: D09363
ATOM        36
            1   X   Cl   18.0512  -18.8922
            2   C8y C     9.7412  -15.0613
            3   N4y N     9.7412  -16.4623
            4   C8y C    11.0721  -16.8825
            5   C8y C    11.9126  -15.7618
            6   N5x N    11.0721  -14.6410
            7   C8y C     8.6204  -14.2207
            8   C8y C     8.6204  -17.3028
            9   C8x C     6.1687  -12.8198
            10  C8x C     6.1687  -14.2207
            11  C8x C     7.3595  -14.9212
            12  C8y C     8.6204  -12.8198
            13  C8x C     7.3595  -12.1193
            14  X   Cl    9.8112  -12.1193
            15  C8x C     6.1687  -17.3028
            16  C8y C     6.1687  -18.7038
            17  C8x C     7.3595  -19.4043
            18  C8x C     8.6204  -18.7038
            19  C8x C     7.3595  -16.6024
            20  X   Cl    4.9779  -19.4043
            21  N5x N    11.6325  -18.1434
            22  C8x C    13.0334  -18.2835
            23  N5x N    13.8039  -17.1627
            24  C8y C    13.3136  -15.9019
            25  N1y N    14.1542  -14.7811
            26  C1x C    15.5551  -14.9212
            27  C1x C    16.3957  -13.8004
            28  C1z C    15.8353  -12.5396
            29  C1x C    14.4344  -12.3294
            30  C1x C    13.5938  -13.4502
            31  C5a C    15.2750  -11.2087
            32  N1a N    13.8740  -11.0686
            33  O5a O    16.1155  -10.1579
            34  N1b N    17.2363  -12.5396
            35  C1b C    17.9368  -13.7304
            36  C1a C    19.3377  -13.7304
BOND        39
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     9  10 2
            9    10  11 1
            10   11   7 2
            11   12  13 2
            12    9  13 1
            13    7  12 1
            14   12  14 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18   8 1
            19   15  19 1
            20    8  19 2
            21   16  20 1
            22    4  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26    5  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   28  31 1
            35   31  32 1
            36   31  33 2
            37   28  34 1
            38   34  35 1
            39   35  36 1
///
ENTRY       D09364                      Drug
NAME        Palifosfamide (USAN/INN)
FORMULA     C4H11Cl2N2O2P
EXACT_MASS  219.9935
MOL_WEIGHT  221.0221
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
REMARK      Same as: C16559
            Chemical structure group: DG01514
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     DNA-alkylating metabolite of Ifosfamide [DR:D00343]
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 31645-39-3
            PubChem: 96026044
            ChEBI: 80566
            LigandBox: D09364
ATOM        11
            1   P1a P    22.9600  -22.6100
            2   N1b N    22.9600  -21.1400
            3   N1b N    24.1500  -23.3100
            4   O1c O    21.8400  -23.3100
            5   O3b O    21.7000  -21.8400
            6   C1b C    25.3400  -22.5400
            7   C1b C    26.6000  -23.2400
            8   X   Cl   27.8600  -22.5400
            9   C1b C    21.7700  -20.4400
            10  C1b C    20.5800  -21.1400
            11  X   Cl   19.3200  -20.4400
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 1
///
ENTRY       D09365                      Drug
NAME        Palovarotene (JAN/USAN/INN)
FORMULA     C27H30N2O2
EXACT_MASS  414.2307
MOL_WEIGHT  414.5393
REMARK      ATC code: M09AX11
EFFICACY    Retinoic acid receptor gamma agonist
COMMENT     Treatment of emphysema
            Prevention of heterotopic ossification in patients with fibrodysplasia (myositis) ossificans progressiva (FOP)
TARGET      NR1B3 (RARG) [HSA:5916] [KO:K08529]
DBLINKS     CAS: 410528-02-8
            PubChem: 96026045
            ChEBI: 188559
            LigandBox: D09365
ATOM        31
            1   C8y C    19.1100  -22.5400
            2   C8y C    19.1100  -23.9400
            3   C8x C    20.3224  -24.6400
            4   C8y C    21.5349  -23.9400
            5   C8y C    21.5349  -22.5400
            6   C8x C    20.3224  -21.8400
            7   C1z C    17.8976  -21.8400
            8   C1x C    16.6851  -22.5400
            9   C1x C    16.6851  -23.9400
            10  C1z C    17.8976  -24.6400
            11  C1a C    18.5976  -20.6276
            12  C1a C    17.1976  -20.6276
            13  C1a C    17.1976  -25.8524
            14  C1a C    18.5976  -25.8524
            15  C2b C    22.7660  -21.8290
            16  C1b C    22.7660  -24.6510
            17  C2b C    23.9712  -22.5247
            18  C8y C    25.1535  -21.8419
            19  C8x C    26.3475  -22.5312
            20  C8x C    27.5599  -21.8312
            21  C8y C    27.5599  -20.4312
            22  C8x C    26.3659  -19.7418
            23  C8x C    25.1535  -20.4419
            24  C6a C    28.7834  -19.7246
            25  O6a O    29.9924  -20.4225
            26  O6a O    28.7831  -18.3401
            27  N4y N    22.7660  -26.0510
            28  C8x C    21.6283  -26.8777
            29  C8x C    22.0630  -28.2152
            30  C8x C    23.4693  -28.2151
            31  N5x N    23.9038  -26.8776
BOND        34
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     1   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  10 1
            11    1   2 2
            12    7  11 1
            13    7  12 1
            14   10  13 1
            15   10  14 1
            16    5  15 1
            17    4  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   16  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   27  31 1
///
ENTRY       D09366                      Drug
NAME        Pardoprunox hydrochloride (USAN)
FORMULA     C12H15N3O2. HCl
EXACT_MASS  269.0931
MOL_WEIGHT  269.7273
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Chemical structure group: DG01324
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
COMMENT     Treatment of Parkinson's disease, restless legs syndrome
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            HTR1A [HSA:3350] [KO:K04153]
DBLINKS     CAS: 269718-83-4
            PubChem: 96026046
            LigandBox: D09366
ATOM        18
            1   C1x C    19.1800  -22.8200
            2   N1y N    19.1800  -21.4200
            3   C1x C    20.4400  -20.7200
            4   C1x C    21.6300  -21.4200
            5   N1y N    21.6300  -22.8200
            6   C1x C    20.4400  -23.5200
            7   C8y C    22.8900  -23.5200
            8   C8y C    24.0800  -22.8200
            9   C8y C    25.2700  -23.5200
            10  C8x C    25.2700  -24.9200
            11  C8x C    24.0800  -25.6200
            12  C8x C    22.8900  -24.9200
            13  O7x O    24.3600  -21.4200
            14  C8y C    25.7600  -21.2800
            15  N4x N    26.3200  -22.5400
            16  O6a O    26.4600  -20.0900
            17  C1a C    17.9900  -20.7200
            18  X   Cl   29.2600  -21.9800
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17    9  15 1
            18   14  16 2
            19    2  17 1
///
ENTRY       D09367                      Drug
NAME        Pozanicline (USAN);
            ABT-089
FORMULA     C11H16N2O
EXACT_MASS  192.1263
MOL_WEIGHT  192.2575
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Chemical structure group: DG01288
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor partial agonist
COMMENT     Attention deficit/hyperactivity disorder, Alzheimer's type dementia
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 161417-03-4
            PubChem: 96026047
            LigandBox: D09367
ATOM        14
            1   C8y C    11.9700  -23.0300
            2   C8x C    11.9700  -24.4300
            3   C8x C    10.7800  -25.1300
            4   C8x C     9.5200  -24.4300
            5   N5x N     9.5200  -23.0300
            6   C8y C    10.7800  -22.3300
            7   O2a O    13.1600  -22.3300
            8   C1b C    14.3500  -23.0300
            9   C1y C    15.5400  -22.3300
            10  C1x C    15.9600  -21.0000
            11  C1x C    17.3600  -21.0000
            12  C1x C    17.7800  -22.3300
            13  N1x N    16.6600  -23.1700
            14  C1a C    10.7800  -20.9300
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9   8 1 #Down
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13   9 1
            14   10   9 1
            15    6  14 1
///
ENTRY       D09368                      Drug
NAME        Pozanicline tartrate (USAN)
FORMULA     C11H16N2O. C4H6O6
EXACT_MASS  342.1427
MOL_WEIGHT  342.3444
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Chemical structure group: DG01288
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor partial agonist
COMMENT     Attention deficit/hyperactivity disorder (ADHD), dementia of the Alzheimer's type (AD)
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 945405-37-8
            PubChem: 96026048
            LigandBox: D09368
ATOM        24
            1   C8y C    19.4197  -24.4214
            2   C8x C    19.4197  -25.8249
            3   C8x C    18.2268  -26.5266
            4   C8x C    16.9636  -25.8249
            5   N5x N    16.9636  -24.4214
            6   C8y C    18.2268  -23.7196
            7   O2a O    20.6127  -23.7196
            8   C1b C    21.8057  -24.4214
            9   C1y C    22.9986  -23.7196
            10  C1x C    23.4197  -22.3863
            11  C1x C    24.8232  -22.3863
            12  C1x C    25.2442  -23.7196
            13  N1x N    24.1214  -24.5617
            14  C1a C    18.2268  -22.3161
            15  C6a C    28.5425  -23.7196
            16  O6a O    27.3270  -24.4214
            17  C1c C    29.7726  -24.4298
            18  C1c C    30.9679  -23.7395
            19  C6a C    32.1553  -24.4250
            20  O6a O    33.3465  -23.7370
            21  O6a O    32.1555  -25.8298
            22  O6a O    28.5426  -22.3301
            23  O1a O    29.7727  -25.8298
            24  O1a O    30.9679  -22.3303
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9   8 1 #Down
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13   9 1
            14   10   9 1
            15    6  14 1
            16   15  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 2
            22   15  22 2
            23   17  23 1 #Up
            24   18  24 1 #Up
///
ENTRY       D09369                      Drug
NAME        Radezolid (USAN/INN)
FORMULA     C22H23FN6O3
EXACT_MASS  438.1816
MOL_WEIGHT  438.4548
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      Chemical structure group: DG01441
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Oxazolidinones
TARGET      50S ribosomal subunit
DBLINKS     CAS: 869884-78-6
            PubChem: 96026049
            PDB-CCD: RD8
            LigandBox: D09369
ATOM        32
            1   C8x C    22.4000  -34.4400
            2   C8y C    22.4000  -35.8400
            3   C8x C    23.6124  -36.5400
            4   C8x C    24.8249  -35.8400
            5   C8y C    24.8249  -34.4400
            6   C8y C    23.6124  -33.7400
            7   C8y C    26.0560  -33.7290
            8   C8x C    27.2612  -34.4247
            9   C8x C    28.4735  -33.7246
            10  C8y C    28.4735  -32.3246
            11  C8x C    27.2683  -31.6289
            12  C8x C    26.0559  -32.3290
            13  C1b C    29.6914  -31.6212
            14  N1b N    30.9034  -32.3207
            15  C1b C    32.0823  -31.6398
            16  C8y C    33.2781  -32.3302
            17  C8x C    33.2162  -33.7396
            18  N5x N    34.5331  -34.2337
            19  N5x N    35.4100  -33.1339
            20  N4x N    34.6351  -31.9601
            21  X   F    23.6124  -32.3402
            22  N1y N    21.1876  -36.5400
            23  C1x C    19.8660  -36.1481
            24  C1y C    19.0821  -37.2832
            25  O7x O    19.9194  -38.3795
            26  C7x C    21.2207  -37.9220
            27  O6a O    22.3738  -38.7182
            28  C1b C    17.7100  -37.3166
            29  N1b N    16.9778  -36.1167
            30  C5a C    15.6103  -36.1501
            31  C1a C    14.8673  -34.9332
            32  O5a O    14.9526  -37.3560
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 1
            23    6  21 1
            24    2  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   26  27 2
            31   24  28 1 #Up
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
///
ENTRY       D09370                      Drug
NAME        Radezolid hydrochloride (USAN)
FORMULA     C22H23FN6O3. HCl
EXACT_MASS  474.1582
MOL_WEIGHT  474.9158
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      Chemical structure group: DG01441
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Oxazolidinones
TARGET      50S ribosomal subunit
DBLINKS     CAS: 869884-77-5
            PubChem: 96026050
            LigandBox: D09370
ATOM        33
            1   X   Cl   29.2493  -25.4225
            2   C8x C    21.0700  -21.8400
            3   C8y C    21.0700  -23.2400
            4   C8x C    22.2600  -23.9400
            5   C8x C    23.5200  -23.2400
            6   C8y C    23.5200  -21.8400
            7   C8y C    22.2600  -21.1400
            8   C8y C    24.7100  -21.0700
            9   C8x C    25.9700  -21.7700
            10  C8x C    27.1600  -21.0700
            11  C8y C    27.1600  -19.6700
            12  C8x C    25.9700  -18.9700
            13  C8x C    24.7100  -19.6700
            14  C1b C    28.4200  -18.9700
            15  N1b N    29.6100  -19.6700
            16  C1b C    30.8000  -19.0400
            17  C8y C    31.9900  -19.6700
            18  C8x C    31.9839  -21.1417
            19  N5x N    33.3339  -21.5734
            20  N5x N    34.1944  -20.4149
            21  N4x N    33.3035  -19.2626
            22  X   F    22.2600  -19.7400
            23  N1y N    19.8800  -23.9400
            24  C1x C    18.5500  -23.5200
            25  C1y C    17.7800  -24.6400
            26  O7x O    18.6200  -25.7600
            27  C7x C    19.8800  -25.3400
            28  O6a O    21.0700  -26.1100
            29  C1b C    16.3800  -24.7100
            30  N1b N    15.6100  -23.5200
            31  C5a C    14.2800  -23.5200
            32  C1a C    13.5100  -22.3300
            33  O5a O    13.5800  -24.7100
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   11  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   17  21 1
            23    7  22 1
            24    3  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  27 1
            30   27  28 2
            31   25  29 1 #Up
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 2
///
ENTRY       D09371                      Drug
NAME        Ramucirumab (USAN);
            Ramucirumab (genetical recombination) (JAN);
            Cyramza (TN)
FORMULA     C6374H9864N1692O1996S46
EXACT_MASS  143518.9522
MOL_WEIGHT  143607.6508
SEQUENCE    (Heavy chain)
            EVQLVQSGGG LVKPGGSLRL SCAASGFTFS SYSMNWVRQA PGKGLEWVSS ISSSSSYIYY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARVT DAFDIWGQGT MVTVSSASTK
            GPSVLPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKRVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS VSASIGDRVT ITCRASQGID NWLGWYQQKP GKAPKLLIYD ASNLDTGVPS
            RFSGSGSGTY FTLTISSLQA EDFAVYFCQQ AKAFPPTFGG GTKVDIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            ATC code: L01FG02
            Product: D09371<JP/US>
EFFICACY    Antineoplastic, Anti-VEGF receptor 2 antibody
  DISEASE   Gastric cancer [DS:H00018]
            Non-small cell lung cancer (EGFR exon 19 deletions or exon 21 (L858R) substitution mutated) [DS:H00014]
            Colorectal cancer [DS:H00020]
            Hepatocellular carcinoma [DS:H00048]
COMMENT     Monoclonal antibody
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 947687-13-0
            PubChem: 96026051
///
ENTRY       D09372                      Drug
NAME        Ranagengliotucel-T (USAN);
            Glionix (TN)
EFFICACY    Antineoplastic
COMMENT     Autologous vaccine cocktail of TGF-beta blocked, whole brain cancer tumor cells
            Cell therapy treatment for brain cancer
DBLINKS     PubChem: 96026052
///
ENTRY       D09373            Crude     Drug
NAME        Rapeseed oil, fully hydrogenated (NF)
SOURCE      Brassica napus [TAX:3708], Brassica campestris [TAX:439823]
EFFICACY    Pharmaceutic aid (emulsifying)
COMMENT     Brassicaceae (mustard family) Brassica napus, Brassica campestris seed oil hydrogenated
DBLINKS     PubChem: 96026053
///
ENTRY       D09374            Crude     Drug
NAME        Rapeseed oil, fully hydrogenated superglycerinated (NF)
SOURCE      Brassica napus [TAX:3708], Brassica campestris [TAX:439823]
EFFICACY    Pharmaceutic aid
COMMENT     Brassicaceae (mustard family) Brassica napus, Brassica campestris seed oil hydrogenated, superglycerinated
DBLINKS     PubChem: 96026054
///
ENTRY       D09375                      Drug
NAME        Retaspimycin (USAN/INN)
FORMULA     C31H45N3O8
EXACT_MASS  587.3207
MOL_WEIGHT  587.7043
REMARK      Chemical structure group: DG01880
EFFICACY    Antineoplastic, Hsp 90 inhibitor
COMMENT     Geldanamycin [CPD:C11222] derivative
            Treatment of patients with metastatic and/or unresectable gastrointestinal stromal tumors (GIST), Treatment of patients with relapsed and/or refractory stage IIIb (with pleural or pericardial effusions) or IV NSCLC
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 857402-23-4
            PubChem: 96026055
            ChEBI: 71975
            LigandBox: D09375
ATOM        42
            1   C1x C    20.5100  -23.3100
            2   C1y C    20.5100  -25.4100
            3   C1x C    21.9800  -26.1100
            4   N1x N    25.1300  -23.3100
            5   C5x C    26.3200  -22.6100
            6   C2y C    27.4400  -23.3100
            7   C2x C    29.8200  -25.4100
            8   C2x C    29.8200  -23.3100
            9   C2x C    28.6300  -22.6100
            10  C1y C    28.6300  -26.1100
            11  C2y C    27.4400  -28.0700
            12  C1y C    28.6300  -27.4400
            13  C1y C    24.0100  -27.3700
            14  C1y C    25.1300  -28.0700
            15  C2x C    26.3200  -27.3700
            16  C1a C    27.4400  -29.4000
            17  O7a O    29.8200  -28.0700
            18  O2a O    27.2300  -26.1100
            19  C1a C    26.1800  -26.7400
            20  C1a C    27.4400  -24.6400
            21  C1y C    22.6800  -27.3700
            22  C1a C    19.3200  -26.0400
            23  C8y C    21.6300  -22.6100
            24  C8y C    22.8200  -23.3100
            25  C8y C    23.9400  -22.6100
            26  C8x C    23.9400  -21.2800
            27  C8y C    22.8200  -20.5800
            28  C8y C    21.6300  -21.2800
            29  O1a O    22.8200  -19.2500
            30  O1a O    22.8200  -24.6400
            31  O5x O    26.3200  -21.2800
            32  C7a C    31.0800  -27.3700
            33  O6a O    32.2000  -28.2100
            34  N1a N    31.0800  -25.9000
            35  O2a O    21.9800  -28.4900
            36  C1a C    22.6100  -29.6800
            37  O1a O    24.0100  -26.0400
            38  C1a C    25.1300  -29.4700
            39  N1b N    20.4147  -20.5849
            40  C1b C    19.2263  -21.2777
            41  C2b C    18.0299  -20.5935
            42  C2a C    16.8487  -21.2819
BOND        43
            1    15  11 2
            2     3  21 1
            3    11  12 1
            4     2  22 1 #Down
            5    23  24 2
            6     1  23 1
            7     2   3 1
            8     4  25 1
            9     1   2 1
            10   13  14 1
            11   23  28 1
            12   24  25 1
            13   25  26 2
            14   26  27 1
            15   27  28 2
            16   14  15 1
            17   27  29 1
            18    6   9 2
            19   24  30 1
            20   11  16 1
            21    5  31 2
            22   10   7 1
            23   12  17 1 #Up
            24    7   8 2
            25   17  32 1
            26   10  18 1 #Up
            27   32  33 2
            28    8   9 1
            29   32  34 1
            30   18  19 1
            31    6  20 1
            32   21  35 1 #Up
            33    4   5 1
            34   35  36 1
            35    6   5 1
            36   13  37 1 #Down
            37   13  21 1
            38   10  12 1
            39   14  38 1 #Down
            40   28  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 2
///
ENTRY       D09376                      Drug
NAME        Retaspimycin hydrochloride (USAN)
FORMULA     C31H45N3O8. HCl
EXACT_MASS  623.2973
MOL_WEIGHT  624.1652
REMARK      Chemical structure group: DG01880
EFFICACY    Antineoplastic, Hsp 90 inhibitor
COMMENT     Geldanamycin [CPD:C11222] derivative
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     PubChem: 96026056
            ChEBI: 71956
            LigandBox: D09376
ATOM        43
            1   C1x C    21.0700  -23.3100
            2   C1y C    21.0700  -25.4100
            3   C1x C    22.6100  -26.1100
            4   N1x N    25.7600  -23.3100
            5   C5x C    26.9500  -22.6100
            6   C2y C    28.0700  -23.3100
            7   C2x C    30.4500  -25.4100
            8   C2x C    30.4500  -23.3100
            9   C2x C    29.2600  -22.6100
            10  C1y C    29.2600  -26.1100
            11  C2y C    28.0700  -28.0700
            12  C1y C    29.2600  -27.4400
            13  C1y C    24.6400  -27.3700
            14  C1y C    25.7600  -28.0700
            15  C2x C    26.9500  -27.3700
            16  C1a C    28.0700  -29.4000
            17  O7a O    30.4500  -28.0700
            18  O2a O    27.8600  -26.1100
            19  C1a C    26.8100  -26.7400
            20  C1a C    28.0700  -24.6400
            21  C1y C    23.3100  -27.3700
            22  C1a C    19.8800  -26.0400
            23  C8y C    22.2600  -22.6100
            24  C8y C    23.4500  -23.3100
            25  C8y C    24.5700  -22.6100
            26  C8x C    24.5700  -21.2100
            27  C8y C    23.4500  -20.5100
            28  C8y C    22.2600  -21.2100
            29  O1a O    23.4500  -19.1800
            30  O1a O    23.4500  -24.6400
            31  O5x O    26.9500  -21.2100
            32  C7a C    31.7100  -27.3700
            33  O6a O    32.8300  -28.2100
            34  N1a N    31.7100  -25.9000
            35  O2a O    22.6100  -28.4900
            36  C1a C    23.2400  -29.6800
            37  O1a O    24.6400  -26.0400
            38  C1a C    25.7600  -29.4700
            39  N1b N    21.0000  -20.5800
            40  C1b C    19.8100  -21.2100
            41  C2b C    18.6200  -20.5800
            42  C2a C    17.4300  -21.2800
            43  X   Cl   31.1500  -20.2300
BOND        43
            1    15  11 2
            2     3  21 1
            3    11  12 1
            4     2  22 1 #Down
            5    23  24 2
            6     1  23 1
            7     2   3 1
            8     4  25 1
            9     1   2 1
            10   13  14 1
            11   23  28 1
            12   24  25 1
            13   25  26 2
            14   26  27 1
            15   27  28 2
            16   14  15 1
            17   27  29 1
            18    6   9 2
            19   24  30 1
            20   11  16 1
            21    5  31 2
            22   10   7 1
            23   12  17 1 #Up
            24    7   8 2
            25   17  32 1
            26   10  18 1 #Up
            27   32  33 2
            28    8   9 1
            29   32  34 1
            30   18  19 1
            31    6  20 1
            32   21  35 1 #Up
            33    4   5 1
            34   35  36 1
            35    6   5 1
            36   13  37 1 #Down
            37   13  21 1
            38   10  12 1
            39   14  38 1 #Down
            40   28  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 2
///
ENTRY       D09377                      Drug
NAME        Semagacestat (USAN/INN)
FORMULA     C19H27N3O4
EXACT_MASS  361.2002
MOL_WEIGHT  361.4354
EFFICACY    Dementia therapeutic agent, gamma-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 425386-60-3
            PubChem: 96026057
            PDB-CCD: ESF
            LigandBox: D09377
ATOM        26
            1   C1y C    27.3700  -23.8000
            2   C5x C    28.4900  -22.8900
            3   N1y N    29.8200  -23.2400
            4   C1x C    30.4500  -24.5000
            5   C8y C    27.3700  -25.2000
            6   C1x C    29.8200  -25.7600
            7   C8y C    28.4900  -26.0400
            8   N1b N    26.1800  -23.1000
            9   C5a C    24.9900  -23.8000
            10  C1c C    23.8000  -23.1000
            11  N1b N    22.6100  -23.8000
            12  C8x C    26.1100  -25.8300
            13  C8x C    26.1100  -27.2300
            14  C8x C    27.2300  -28.0000
            15  C8x C    28.4900  -27.3700
            16  O5a O    24.9900  -25.2000
            17  O5x O    28.4900  -21.4900
            18  C1a C    31.0100  -22.5400
            19  C5a C    21.3919  -23.1099
            20  C1c C    20.2105  -23.8050
            21  O5a O    21.3919  -21.7099
            22  C1c C    19.0051  -23.1221
            23  O1a O    20.2220  -25.2000
            24  C1a C    17.8339  -23.8109
            25  C1a C    19.0630  -21.7008
            26  C1a C    23.8000  -21.7000
BOND        27
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     1   8 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15   7 1
            17    9  16 2
            18    2  17 2
            19   18   3 1
            20   11  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   20  23 1 #Up
            25   22  24 1
            26   22  25 1
            27   10  26 1 #Up
///
ENTRY       D09378                      Drug
NAME        Serlopitant (USAN)
FORMULA     C29H28F7NO2
EXACT_MASS  555.2008
MOL_WEIGHT  555.5269
EFFICACY    Antipruritic, Neurokinin NK1 antagonist
COMMENT     Treatment of overactive bladder
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 860642-69-9
            PubChem: 96026058
            LigandBox: D09378
ATOM        39
            1   C1y C    21.6211  -19.6561
            2   C1y C    21.6211  -21.0598
            3   C1y C    22.8142  -21.7616
            4   C1y C    24.0074  -21.0598
            5   C1x C    24.0074  -19.6561
            6   C1x C    22.8142  -18.9542
            7   C1x C    20.2876  -19.2350
            8   N1y N    19.4454  -20.3579
            9   C1x C    20.2876  -21.4809
            10  C2y C    18.0417  -20.3579
            11  C1x C    17.1995  -19.2350
            12  C1x C    15.8659  -19.6561
            13  C5x C    15.8659  -21.0598
            14  C2x C    17.1995  -21.4809
            15  O5x O    14.7430  -21.9020
            16  O2a O    25.2707  -21.7616
            17  C1c C    26.4638  -21.0598
            18  C8y C    27.6569  -21.7616
            19  C1a C    26.4638  -19.6561
            20  C8y C    22.8142  -23.1653
            21  C8x C    21.6211  -23.8672
            22  C8x C    21.6211  -25.2709
            23  C8y C    22.8142  -25.9727
            24  C8x C    24.0074  -25.2709
            25  C8x C    24.0074  -23.8672
            26  X   F    22.8142  -27.3764
            27  C8x C    27.6569  -23.1653
            28  C8y C    28.8501  -23.8672
            29  C8x C    30.1134  -23.1653
            30  C8y C    30.1134  -21.7616
            31  C8x C    28.8501  -21.0598
            32  C1d C    31.3065  -21.0598
            33  X   F    32.4997  -20.3579
            34  C1d C    28.8501  -25.2709
            35  X   F    28.8501  -26.6745
            36  X   F    30.2501  -25.2709
            37  X   F    27.4501  -25.2709
            38  X   F    32.0065  -22.2722
            39  X   F    30.6065  -19.8473
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   13  15 2
            18    4  16 1 #Down
            19   16  17 1
            20   17  18 1
            21   17  19 1 #Down
            22    3  20 1 #Up
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   18  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   18  31 1
            36   30  32 1
            37   32  33 1
            38   28  34 1
            39   34  35 1
            40   34  36 1
            41   34  37 1
            42   32  38 1
            43   32  39 1
///
ENTRY       D09380                      Drug
NAME        Sivifene (USAN/INN)
FORMULA     C19H14N4O6
EXACT_MASS  394.0913
MOL_WEIGHT  394.3377
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
              DG01620  Tamoxifene-type antineoplastic
            Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
EFFICACY    Antineoplastic
COMMENT     Treatment of high-grade squamous intraepithelial lesions of the cervix and other neoplasms
DBLINKS     CAS: 2675-35-6
            PubChem: 96026060
            LigandBox: D09380
ATOM        29
            1   C8x C     9.6600  -29.4700
            2   C8y C     9.6600  -30.8700
            3   C8x C    10.8724  -31.5700
            4   C8x C    12.0849  -30.8700
            5   C8y C    12.0849  -29.4700
            6   C8x C    10.8724  -28.7700
            7   C2c C    13.3160  -28.7590
            8   C8y C    14.5212  -29.4547
            9   C8x C    14.5216  -30.8696
            10  C8x C    15.7342  -31.5693
            11  C8y C    16.9465  -30.8689
            12  C8x C    16.9460  -29.4539
            13  C8x C    15.7334  -28.7543
            14  O1a O    18.1547  -31.5660
            15  O1a O     8.4476  -31.5700
            16  N2b N    13.3157  -27.3701
            17  N1b N    14.5162  -26.6766
            18  C8y C    14.5161  -25.2702
            19  C8y C    15.7089  -24.5812
            20  C8x C    15.7085  -23.1812
            21  C8y C    14.4959  -22.4815
            22  C8x C    13.3032  -23.1705
            23  C8x C    13.3035  -24.5705
            24  N2b N    14.4956  -21.0700 #+
            25  O3a O    13.2788  -20.3678
            26  O3a O    15.9137  -20.1622 #-
            27  N2b N    16.8949  -25.2657 #+
            28  O3a O    18.2966  -24.3673 #-
            29  O3a O    16.8953  -26.6698
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16    2  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 2
            28   24  26 1
            29   19  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D09381                      Drug
NAME        Sobetirome (USAN)
FORMULA     C20H24O4
EXACT_MASS  328.1675
MOL_WEIGHT  328.4022
CLASS       Hormonal agent
             DG01953  Thyroid preparation
REMARK      Same as: C15618
EFFICACY    Antidyslipidemia, Thyroid hormone receptor beta agonist
COMMENT     Treatment of hypercholestemia obesity, and thyroid proliferative disorders
TARGET      NR1A2 (THRB) [HSA:7068] [KO:K08362]
INTERACTION  
DBLINKS     CAS: 211110-63-3
            PubChem: 96026061
            ChEBI: 79988
            PDB-CCD: B72
            LigandBox: D09381
ATOM        24
            1   O6a O    17.8500  -23.7300
            2   C6a C    19.1100  -23.0300
            3   C1b C    20.3000  -23.7300
            4   O2a O    21.4900  -23.0300
            5   C8y C    22.7500  -23.7300
            6   O6a O    19.1100  -21.6300
            7   C8x C    22.7500  -25.1300
            8   C8y C    23.9400  -25.8300
            9   C8y C    25.1300  -25.1300
            10  C8y C    25.1300  -23.7300
            11  C8x C    23.9400  -23.0300
            12  C1a C    23.9400  -27.2300
            13  C1b C    26.3900  -25.8300
            14  C8y C    27.5800  -25.1300
            15  C1a C    26.3200  -22.9600
            16  C8x C    28.7700  -25.8300
            17  C8y C    29.9600  -25.1300
            18  C8y C    29.9600  -23.7300
            19  C8x C    28.7700  -23.0300
            20  C8x C    27.5800  -23.7300
            21  O1a O    31.2200  -23.0300
            22  C1c C    31.2200  -25.8300
            23  C1a C    32.4100  -25.2000
            24  C1a C    31.2200  -27.2300
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    5  11 1
            12    8  12 1
            13    9  13 1
            14   13  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   18  21 1
            23   17  22 1
            24   22  23 1
            25   22  24 1
///
ENTRY       D09382                      Drug
NAME        Sofinicline (USAN)
FORMULA     C10H11Cl2N3
EXACT_MASS  243.033
MOL_WEIGHT  244.1204
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Chemical structure group: DG01286
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor agonist
COMMENT     Attention deficit/hyperactivity disorder, neuropathic pain, Alzheimer's type dementia
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 799279-80-4
            PubChem: 96026062
            LigandBox: D09382
ATOM        15
            1   C1y C    15.5400  -24.5000
            2   C1y C    15.9600  -25.8300
            3   C1x C    17.3600  -25.8300
            4   N1y N    17.7800  -24.5000
            5   C1x C    16.6600  -23.6600
            6   C1x C    14.2100  -24.9200
            7   N1x N    14.6300  -26.2500
            8   C8x C    18.9700  -22.4000
            9   C8y C    18.9700  -23.8000
            10  C8x C    20.1600  -24.5000
            11  C8y C    21.4200  -23.8000
            12  C8y C    21.4200  -22.4000
            13  N5x N    20.1600  -21.7000
            14  X   Cl   22.6100  -21.7000
            15  X   Cl   22.6100  -24.5000
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     2   7 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   11  15 1
            17    9   4 1
///
ENTRY       D09383                      Drug
NAME        Sofinicline benzenesulfonate (USAN)
FORMULA     C10H11Cl2N3. C6H6O3S
EXACT_MASS  401.0368
MOL_WEIGHT  402.2955
CLASS       Neuropsychiatric agent
             DG01571  Nicotinic cholinergic receptor partial agonist
REMARK      Chemical structure group: DG01286
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor agonist
COMMENT     Diabetic neuropathic pain, attention deficit/hyperactivity disorder (ADHD), dementia of Alzheimer's type (AD)
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 876170-44-4
            PubChem: 96026063
            LigandBox: D09383
ATOM        25
            1   C8x C    30.3964  -23.3969
            2   C8x C    30.3964  -24.7937
            3   C8x C    31.6061  -25.4921
            4   C8x C    32.8158  -24.7937
            5   C8x C    32.8158  -23.3969
            6   C8y C    31.6061  -22.6985
            7   S4a S    31.6061  -21.3019
            8   O1d O    30.2093  -21.3019
            9   O1d O    33.0029  -21.3019
            10  O1d O    31.6061  -19.9051
            11  C1y C    20.7200  -22.8900
            12  C1y C    21.1400  -24.2200
            13  C1x C    22.5400  -24.2200
            14  N1y N    22.9600  -22.8900
            15  C1x C    21.8400  -22.0500
            16  C1x C    19.3900  -23.3100
            17  N1x N    19.8100  -24.6400
            18  C8x C    24.1500  -20.7900
            19  C8y C    24.1500  -22.1900
            20  C8x C    25.3400  -22.8900
            21  C8y C    26.6000  -22.1900
            22  C8y C    26.6000  -20.7900
            23  N5x N    25.3400  -20.0900
            24  X   Cl   27.7900  -20.0900
            25  X   Cl   27.7900  -22.8900
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 2
            10    7  10 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   11  16 1
            17   16  17 1
            18   12  17 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   22  24 1
            26   21  25 1
            27   19  14 1
///
ENTRY       D09384            Mixture   Drug
NAME        Spinosad (USAN);
            Natroba (TN)
COMPONENT   Spinosyn A [CPD:C11054], Spinosyn D [CPD:C11056]
SOURCE      Saccharopolyspora spinosa [TAX:60894]
REMARK      Product: D09384<US>
EFFICACY    Pediculicide (veterinary), Nicotinic acetylcholine receptor allosteric site modulator
  DISEASE   Head lice infestation [DS:H01054]
COMMENT     veterinary medicine
            mixture of Spinosyn A [CPD:C11054] and Spinosyn D [CPD:C11056]
TARGET      nicotinic acetylcholine receptor (nAChR) allosteric site
DBLINKS     CAS: 168316-95-8
            PubChem: 96026064
            ChEBI: 39211
///
ENTRY       D09385                      Drug
NAME        Talarozole (USAN/INN);
            Rambazole (TN)
FORMULA     C21H23N5S
EXACT_MASS  377.1674
MOL_WEIGHT  377.5058
EFFICACY    Anti-acne, Antipsoriatic
COMMENT     Treatment of keratinization disorders, acne and psoriasis
TARGET      CYP26 [HSA:1592 56603 340665] [KO:K07437 K12664 K12665]
DBLINKS     CAS: 201410-53-9
            PubChem: 96026065
            ChEBI: 101854
            LigandBox: D09385
ATOM        27
            1   C8x C    22.6800  -24.8500
            2   C8y C    22.6800  -26.2500
            3   C8x C    23.8924  -26.9500
            4   C8x C    25.1049  -26.2500
            5   C8y C    25.1049  -24.8500
            6   C8x C    23.8924  -24.1500
            7   C1c C    26.3360  -24.1390
            8   C1c C    27.5412  -24.8347
            9   C1b C    28.7235  -24.1519
            10  C1a C    29.9175  -24.8412
            11  C1b C    27.5416  -26.2496
            12  C1a C    28.7305  -26.9359
            13  N4y N    26.3357  -22.7501
            14  C8x C    27.4579  -21.9344
            15  N5x N    27.0288  -20.6151
            16  C8x C    25.6415  -20.6154
            17  N5x N    25.2132  -21.9349
            18  N1b N    21.4676  -26.9500
            19  C8y C    20.2721  -26.2596
            20  S2x S    20.1251  -24.8610
            21  C8y C    18.7495  -24.5685
            22  C8y C    18.0463  -25.7864
            23  N5x N    18.9873  -26.8316
            24  C8x C    18.0495  -23.3561
            25  C8x C    16.6495  -23.3560
            26  C8x C    15.9463  -24.5739
            27  C8x C    16.6463  -25.7864
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 1
            13    7  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   13  17 1
            19    2  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 2
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
///
ENTRY       D09386                      Drug
NAME        Talmapimod (USAN/INN)
FORMULA     C27H30ClFN4O3
EXACT_MASS  512.199
MOL_WEIGHT  513.0035
EFFICACY    Immunomodulator, Mitogen-activated protein kinase inhibitor
TARGET      P38alpha (MAPK14) [HSA:1432] [KO:K04441]
DBLINKS     CAS: 309913-83-5
            PubChem: 96026066
            ChEBI: 90683
            PDB-CCD: 469
            LigandBox: D09386
ATOM        36
            1   N1y N    20.4400  -22.2600
            2   C1x C    20.4400  -23.6600
            3   C1y C    21.6300  -24.3600
            4   N1y N    22.8900  -23.6600
            5   C1x C    22.8900  -22.2600
            6   C1y C    21.6300  -21.5600
            7   C5a C    24.0800  -24.3600
            8   C8y C    25.2700  -23.6600
            9   C1b C    19.2500  -21.5600
            10  C8y C    18.0600  -22.2600
            11  C8x C    26.4600  -24.3600
            12  C8y C    27.7200  -23.6600
            13  C8y C    27.7200  -22.2600
            14  C8x C    26.5300  -21.5600
            15  C8y C    25.2700  -22.2600
            16  O5a O    24.0800  -25.7600
            17  C8y C    29.0500  -24.0800
            18  C8x C    29.8200  -22.9600
            19  N4y N    29.0500  -21.8400
            20  C5a C    29.7500  -25.2700
            21  C5a C    31.1500  -25.2700
            22  N1c N    31.8500  -26.4600
            23  C1a C    33.2500  -26.4600
            24  C1a C    31.1500  -27.6500
            25  O5a O    31.8500  -24.0800
            26  O5a O    29.0500  -26.4600
            27  C1a C    29.7500  -20.6500
            28  X   Cl   24.0634  -21.5500
            29  C8x C    16.8419  -21.5699
            30  C8x C    15.6352  -22.2797
            31  C8y C    15.5766  -23.6797
            32  C8x C    16.8647  -24.3698
            33  C8x C    18.0714  -23.6600
            34  X   F    14.3943  -24.3543
            35  C1a C    21.6300  -20.1600
            36  C1a C    21.6300  -25.7600
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     1   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    8  15 2
            17    7  16 2
            18   12  17 1
            19   17  18 2
            20   18  19 1
            21   13  19 1
            22   20  21 1
            23   20  17 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   21  25 2
            28   20  26 2
            29   27  19 1
            30   15  28 1
            31   10  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   10  33 1
            37   31  34 1
            38    6  35 1 #Up
            39    3  36 1 #Down
///
ENTRY       D09387                      Drug
NAME        Tanezumab (USAN/INN);
            Tanezumab (genetical recombination) (JAN)
FORMULA     C6464H9942N1706O2026S46
EXACT_MASS  145353.453
MOL_WEIGHT  145443.3089
REMARK      ATC code: N02BG12
EFFICACY    Analgesic, Anti-nerve growth factor antibody
COMMENT     Monoclonal antibody
            Treatment of pain
TARGET      NGF [HSA:4803] [KO:K02582]
DBLINKS     CAS: 880266-57-9
            PubChem: 96026067
///
ENTRY       D09388                      Drug
NAME        Tasimelteon (USAN/INN);
            Hetlioz (TN)
FORMULA     C15H19NO2
EXACT_MASS  245.1416
MOL_WEIGHT  245.3169
CLASS       Neuropsychiatric agent
             DG01589  Melatonin receptor agonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05CH03
            Product: D09388<US>
EFFICACY    Hypnotic, Melatonin receptor agonist
COMMENT     Treatment of non-24-hour sleep-wake disorder
TARGET      MTNR1 [HSA:4543 4544] [KO:K04285 K04286]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 609799-22-6
            PubChem: 96026068
            ChEBI: 79042
            LigandBox: D09388
ATOM        18
            1   C8y C    25.4100  -19.6700
            2   C8y C    25.4100  -21.0700
            3   C8x C    26.6000  -21.7700
            4   C8x C    27.8600  -21.0700
            5   C8x C    27.8600  -19.6700
            6   C8y C    26.6000  -18.9700
            7   C1x C    24.0800  -19.2500
            8   C1x C    23.2400  -20.3700
            9   O2x O    24.0800  -21.4900
            10  C1y C    26.6000  -17.5700
            11  C1x C    25.9000  -16.3800
            12  C1y C    27.3000  -16.3800
            13  C1b C    28.5153  -15.6849
            14  N1b N    29.7037  -16.3777
            15  C5a C    30.9001  -15.6935
            16  C1b C    32.0813  -16.3819
            17  O5a O    30.9001  -14.2935
            18  C1a C    33.2812  -15.6955
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11   10   6 1 #Down
            12   11  12 1
            13   11  10 1
            14   12  10 1
            15   12  13 1 #Up
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 2
            20   16  18 1
///
ENTRY       D09389                      Drug
NAME        Tasisulam sodium (USAN)
FORMULA     C11H5BrCl2NO3S2. Na
EXACT_MASS  434.8169
MOL_WEIGHT  437.0921
EFFICACY    Antineoplastic
DBLINKS     CAS: 519055-63-1
            PubChem: 96026069
            LigandBox: D09389
ATOM        21
            1   C8x C    28.3500  -22.8200
            2   C8y C    28.3500  -24.2200
            3   C8x C    27.1600  -24.9200
            4   C8x C    25.9000  -24.2200
            5   C8y C    25.9000  -22.8200
            6   C8y C    27.1600  -22.1200
            7   X   Cl   27.1600  -20.7200
            8   X   Cl   29.5400  -24.9200
            9   C5a C    24.7100  -22.1200
            10  N1b N    23.5200  -22.8200 #-
            11  O5a O    24.7100  -20.7200
            12  S4a S    22.3300  -22.1200
            13  C8y C    21.1400  -22.8200
            14  C8x C    20.7200  -24.1500
            15  C8x C    19.3200  -24.1500
            16  C8y C    18.9000  -22.8200
            17  S2x S    20.0200  -21.9800
            18  X   Br   17.7100  -22.1200
            19  O3c O    23.0300  -20.9300
            20  O3c O    21.6300  -20.9300
            21  Z   Na   23.5025  -24.9550 #+
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  13 1
            18   14  13 2
            19   18  16 1
            20   12  19 2
            21   12  20 2
///
ENTRY       D09390                      Drug
NAME        Tecovirimat (USAN/INN)
FORMULA     C19H15F3N2O3
EXACT_MASS  376.1035
MOL_WEIGHT  376.3292
CLASS       Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03182  UGT1A4 substrate
REMARK      ATC code: J05AX24
            Chemical structure group: DG03049
            Product (DG03049): D11557<US>
EFFICACY    Antiviral
COMMENT     Treatment of smallpox
TARGET      orthopoxvirus VP37 protein
METABOLISM  Enzyme: UGT1A1 [HSA:54658], UGT1A4 [HSA:54657]
DBLINKS     CAS: 869572-92-9
            PubChem: 96026070
            LigandBox: D09390
ATOM        27
            1   C1y C    27.4400  -23.5200
            2   C1y C    27.4400  -22.1200
            3   C5x C    26.1100  -23.9400
            4   N1y N    25.2700  -22.8200
            5   C5x C    26.1100  -21.7000
            6   N1b N    23.8700  -22.8200
            7   C5a C    23.1700  -24.0100
            8   C8y C    21.7700  -24.0100
            9   O5a O    23.8700  -25.2000
            10  O5x O    25.6900  -20.3700
            11  O5x O    25.6900  -25.2700
            12  C8x C    21.0700  -25.2000
            13  C8x C    19.6700  -25.2000
            14  C8y C    18.9700  -24.0100
            15  C8x C    19.6700  -22.8200
            16  C8x C    21.0700  -22.8200
            17  C1d C    17.5700  -24.0100
            18  X   F    16.1700  -24.0100
            19  C1y C    28.2800  -21.6300
            20  C1y C    29.0500  -22.8900
            21  C1y C    29.8900  -23.5200
            22  C1y C    29.8900  -22.1200
            23  C2x C    28.2800  -20.2300
            24  C2x C    29.0500  -20.7900
            25  C1x C    31.0800  -22.8200
            26  X   F    17.5700  -22.6100
            27  X   F    17.5700  -25.4100
BOND        31
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     2   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 2
            11    3  11 2
            12    8  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    8  16 1
            18   14  17 1
            19   17  18 1
            20    2  19 1
            21    1  20 1
            22   20  21 1
            23   19  22 1
            24   22  21 1
            25   19  23 1
            26   20  24 1
            27   23  24 2
            28   21  25 1
            29   25  22 1
            30   17  26 1
            31   17  27 1
///
ENTRY       D09391                      Drug
NAME        Telcagepant (USAN)
FORMULA     C26H27F5N6O3
EXACT_MASS  566.2065
MOL_WEIGHT  566.523
REMARK      Chemical structure group: DG01353
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
DBLINKS     CAS: 781649-09-0
            PubChem: 96026071
            PDB-CCD: N7R
            LigandBox: D09391
ATOM        40
            1   C8x C     9.7300  -24.3600
            2   C8x C     9.7300  -25.7600
            3   C8y C    10.9200  -26.4600
            4   C8y C    12.1800  -25.7600
            5   C8y C    12.1800  -24.3600
            6   C8x C    10.9200  -23.6600
            7   C1y C    13.3700  -23.6600
            8   C1x C    14.2800  -24.7800
            9   C1x C    13.7200  -22.3300
            10  N1y N    14.9800  -21.7000
            11  C1x C    15.6800  -24.7800
            12  C5x C    16.2400  -22.3300
            13  C1y C    16.5200  -23.6600
            14  C1b C    14.9800  -20.3000
            15  O5x O    17.3600  -21.4900
            16  C1d C    16.1700  -19.6000
            17  X   F    17.3600  -20.3000
            18  X   F    16.1700  -18.2000
            19  X   F    17.4300  -18.9000
            20  N1y N    20.0900  -24.3600
            21  C1x C    20.0900  -25.7600
            22  C1x C    21.2800  -26.4600
            23  C1y C    22.5400  -25.7600
            24  C1x C    22.5400  -24.3600
            25  C1x C    21.2800  -23.6600
            26  C5a C    18.9000  -23.6600
            27  N1b N    17.7100  -24.3600
            28  O5a O    18.9000  -22.2600
            29  X   F    10.9200  -27.8600
            30  X   F    13.3700  -26.4600
            31  N4y N    23.7300  -26.4600
            32  C8y C    24.1500  -27.7900
            33  C8y C    25.5500  -27.7900
            34  N4x N    25.9700  -26.4600
            35  C8y C    24.8500  -25.6200
            36  C8x C    23.4500  -29.0024
            37  C8x C    24.1500  -30.2149
            38  C8x C    25.5500  -30.2149
            39  N5x N    26.2500  -29.0024
            40  O5x O    24.8500  -24.2200
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11    7   9 1
            12   11  13 1
            13    8   7 1
            14   12  13 1
            15   10  14 1
            16   12  15 2
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   20  26 1
            28   26  27 1
            29   13  27 1 #Down
            30   26  28 2
            31    3  29 1
            32    4  30 1
            33   23  31 1
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   35  31 1
            38   32  31 1
            39   32  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   33  39 1
            44   35  40 2
///
ENTRY       D09392                      Drug
NAME        Telcagepant potassium (USAN)
FORMULA     C26H26F5N6O3. C2H6O. K
EXACT_MASS  650.2042
MOL_WEIGHT  650.6818
REMARK      Chemical structure group: DG01353
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
DBLINKS     PubChem: 96026072
            LigandBox: D09392
ATOM        44
            1   C8x C    13.1643  -24.5763
            2   C8x C    13.1643  -25.9766
            3   C8y C    14.3546  -26.6768
            4   C8y C    15.6149  -25.9766
            5   C8y C    15.6149  -24.5763
            6   C8x C    14.3546  -23.8761
            7   C1y C    16.8052  -23.8761
            8   C1x C    17.7155  -24.9964
            9   C1x C    17.1553  -22.5457
            10  N1y N    18.4156  -21.9156
            11  C1x C    19.1158  -24.9964
            12  C5x C    19.6759  -22.5457
            13  C1y C    19.9560  -23.8761
            14  C1b C    18.4156  -20.5152
            15  O5x O    20.7962  -21.7055
            16  C1d C    19.6059  -19.8150
            17  X   F    20.7962  -20.5152
            18  X   F    19.6059  -18.4147
            19  X   F    20.8663  -19.1149
            20  N1y N    23.5269  -24.5763
            21  C1x C    23.5269  -25.9766
            22  C1x C    24.7172  -26.6768
            23  C1y C    25.9776  -25.9766
            24  C1x C    25.9776  -24.5763
            25  C1x C    24.7172  -23.8761
            26  C5a C    22.3366  -23.8761
            27  N1b N    21.1463  -24.5763
            28  O5a O    22.3366  -22.4757
            29  X   F    14.3546  -28.0771
            30  X   F    16.8052  -26.6768
            31  N4y N    27.1679  -26.6768
            32  C8y C    27.5880  -28.0071
            33  C8y C    28.9883  -28.0071
            34  N4x N    29.4084  -26.6768 #-
            35  C8y C    28.2881  -25.8366
            36  C8x C    26.8878  -29.2674
            37  C8x C    27.5880  -30.4577
            38  C8x C    28.9883  -30.4577
            39  N5x N    29.6885  -29.2674
            40  O5x O    28.2881  -24.4362
            41  C1b C    34.7298  -27.2369
            42  O1a O    35.9425  -27.9371
            43  C1a C    33.5171  -27.9371
            44  Z   K    32.2091  -25.0664 #+
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     9  10 1
            9     8  11 1
            10   10  12 1
            11    7   9 1
            12   11  13 1
            13    8   7 1
            14   12  13 1
            15   10  14 1
            16   12  15 2
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   20  26 1
            28   26  27 1
            29   13  27 1 #Down
            30   26  28 2
            31    3  29 1
            32    4  30 1
            33   23  31 1
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   35  31 1
            38   32  31 1
            39   32  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   33  39 1
            44   35  40 2
            45   41  42 1
            46   41  43 1
///
ENTRY       D09393                      Drug
NAME        Ingenol mebutate (USAN);
            Picato (TN)
FORMULA     C25H34O6
EXACT_MASS  430.2355
MOL_WEIGHT  430.5339
REMARK      ATC code: D06BX02
            Chemical structure group: DG02915
EFFICACY    Antineoplastic
  DISEASE   Actinic keratosis [DS:H02429]
COMMENT     Ingenol [CPD:C09112] derivative
            Treatment of actinic keratosis
DBLINKS     CAS: 75567-37-2
            PubChem: 96026073
            ChEBI: 66913
            PDB-CCD: WUD
            LigandBox: D09393
ATOM        31
            1   C1z C    19.2500  -22.6100
            2   C1z C    19.2500  -24.0100
            3   C1y C    20.4400  -24.7100
            4   C2y C    21.7000  -24.0100
            5   C1x C    21.7000  -22.6100
            6   C1y C    20.4400  -21.9100
            7   C2x C    22.8900  -24.7100
            8   C1y C    24.0800  -24.0100
            9   C1y C    24.0800  -22.6100
            10  C1y C    22.8900  -21.9100
            11  C2x C    17.9200  -22.1900
            12  C2y C    17.0800  -23.3100
            13  C1y C    17.9200  -24.4300
            14  O7a O    17.5000  -25.7600
            15  C7a C    16.1000  -25.7600
            16  O6a O    15.4000  -24.5700
            17  C2c C    15.4700  -27.0200
            18  C2b C    14.0700  -27.0200
            19  C1a C    16.1700  -28.2100
            20  C1a C    13.3700  -25.8300
            21  C1a C    15.6800  -23.3100
            22  C1a C    20.0900  -20.7900
            23  O1a O    19.1100  -25.4100
            24  O1a O    20.4400  -26.1100
            25  C1b C    21.7000  -25.4100
            26  O1a O    22.8900  -26.1100
            27  C1z C    24.0800  -21.2100
            28  C1a C    24.0800  -19.8100
            29  C1a C    25.2924  -20.5100
            30  C5x C    19.2723  -17.3023
            31  O5x O    18.8414  -15.9510
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14    2  13 1
            15   13  14 1 #Up
            16   14  15 1
            17   15  16 2
            18   15  17 1
            19   17  18 2
            20   17  19 1
            21   18  20 1
            22   12  21 1
            23    6  22 1 #Down
            24    2  23 1 #Up
            25    3  24 1 #Up
            26    4  25 1
            27   25  26 1
            28   10  27 1 #Up
            29   27  28 1
            30   27  29 1
            31    9  27 1 #Up
            32    1  30 1 #Down
            33    8  30 1 #Up
            34   30  31 2
///
ENTRY       D09394                      Drug
NAME        Fidaxomicin (JAN/USAN);
            Dificid (TN);
            Dificlir (TN)
FORMULA     C52H74Cl2O18
EXACT_MASS  1056.4252
MOL_WEIGHT  1058.0392
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6119
            ATC code: A07AA12
            Product: D09394<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
  DISEASE   Clostridium difficile-associated diarrhea [DS:H00338]
COMMENT     Treatment of Clostridium difficile-associated diarrhea (CDAD)
TARGET      Clostridioides difficile DNA-directed RNA polymerase [KO:K03043 K03046]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 873857-62-6
            PubChem: 96026074
            ChEBI: 68590
            LigandBox: D09394
ATOM        72
            1   C1y C    19.2500  -39.1300
            2   C2x C    19.2500  -40.5300
            3   C2y C    20.4624  -41.2300
            4   C1y C    21.6749  -40.5300
            5   C2y C    21.6749  -39.1300
            6   C1y C    20.4624  -38.4300
            7   C1x C    22.8873  -41.2300
            8   C2x C    24.0997  -40.5300
            9   C2y C    24.0997  -39.1300
            10  C2x C    22.8873  -38.4300
            11  C2x C    25.3122  -41.2300
            12  C2x C    26.5246  -40.5300
            13  C1x C    26.5246  -39.1300
            14  C2x C    25.3122  -38.4300
            15  C2y C    27.7370  -41.2300
            16  C7x C    28.9495  -40.5300
            17  O7x O    28.9495  -39.1300
            18  C1y C    27.7370  -38.4300
            19  C1a C    20.4624  -42.6298
            20  C1a C    21.6851  -37.7301
            21  C1a C    24.0997  -37.7300
            22  C1c C    27.7370  -37.0300
            23  O1a O    28.9366  -36.3373
            24  C1a C    26.5119  -36.3226
            25  O6a O    30.1846  -41.2434
            26  C1b C    27.7370  -42.6300
            27  O2a O    28.9367  -43.3226
            28  C1y C    30.1491  -44.0226
            29  C1y C    30.1490  -45.4298
            30  C1y C    31.3614  -46.1299
            31  C1y C    32.5739  -45.4300
            32  C1y C    32.5740  -44.0228
            33  O2x O    31.3616  -43.3227
            34  C1a C    33.7653  -43.3350
            35  O2a O    28.9523  -46.1208
            36  C1a C    27.7647  -45.4350
            37  O1a O    31.3613  -47.5300
            38  O7a O    33.7682  -46.1199
            39  C7a C    34.9552  -45.4348
            40  C8y C    36.1465  -46.1229
            41  O6a O    34.9555  -44.0302
            42  C8y C    36.1463  -47.5298
            43  C8y C    37.3586  -48.2299
            44  C8y C    38.5712  -47.5301
            45  C8y C    38.5714  -46.1233
            46  C8y C    37.3590  -45.4231
            47  C1b C    34.9141  -48.2412
            48  C1a C    33.7089  -47.5453
            49  X   Cl   37.3584  -49.6298
            50  O1a O    39.7826  -48.2297
            51  X   Cl   39.7800  -45.4257
            52  O1a O    37.3593  -44.0302
            53  O1a O    20.6850  -39.5401
            54  C1b C    18.0376  -38.4300
            55  C1a C    16.8421  -39.1204
            56  O2a O    20.4624  -37.0302
            57  C1y C    20.4624  -35.6302
            58  O2x O    21.6580  -34.9397
            59  C1z C    21.6578  -33.5397
            60  C1y C    20.4453  -32.8398
            61  C1y C    19.2497  -33.5303
            62  C1y C    19.2499  -34.9303
            63  O1a O    18.0377  -35.6303
            64  O1a O    18.0373  -32.8305
            65  C1a C    22.8532  -32.8490
            66  C1a C    22.8453  -34.2251
            67  O7a O    20.4452  -31.4300
            68  C7a C    19.2288  -30.7279
            69  O6a O    18.0315  -31.4194
            70  C1c C    19.2287  -29.3302
            71  C1a C    18.0322  -28.6394
            72  C1a C    20.4570  -28.6207
BOND        75
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     5   6 1
            5     1   6 1
            6     4   7 1
            7     7   8 1
            8     9  10 1
            9     5  10 2
            10    8  11 2
            11   11  12 1
            12   13  14 1
            13    9  14 2
            14   12  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19    3  19 1
            20    5  20 1
            21    9  21 1
            22   18  22 1
            23   22  23 1 #Up
            24   22  24 1
            25   16  25 2
            26   15  26 1
            27   26  27 1
            28   28  27 1 #Down
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   28  33 1
            35   32  34 1 #Down
            36   29  35 1 #Down
            37   35  36 1
            38   30  37 1 #Down
            39   31  38 1 #Up
            40   38  39 1
            41   39  40 1
            42   39  41 2
            43   40  42 2
            44   42  43 1
            45   43  44 2
            46   44  45 1
            47   45  46 2
            48   40  46 1
            49   42  47 1
            50   47  48 1
            51   43  49 1
            52   44  50 1
            53   45  51 1
            54   46  52 1
            55    4  53 1 #Up
            56    1  54 1 #Down
            57   54  55 1
            58    6  56 1 #Up
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   57  62 1
            66   62  63 1 #Up
            67   61  64 1 #Up
            68   59  65 1
            69   59  66 1
            70   60  67 1 #Down
            71   67  68 1
            72   68  69 2
            73   68  70 1
            74   70  71 1
            75   70  72 1
///
ENTRY       D09395                      Drug
NAME        Dulanermin (USAN/INN)
FORMULA     C871H1329N243O260S4
EXACT_MASS  19480.7125
MOL_WEIGHT  19492.6041
SEQUENCE    Val Arg Glu Arg Gly Pro Gln Arg Val Ala Ala His Ile Thr Gly Thr
            Arg Gly Arg Ser Asn Thr Leu Ser Ser Pro Asn Ser Lys Asn Glu Lys
            Ala Leu Gly Arg Lys Ile Asn Ser Trp Glu Ser Ser Arg Ser Gly His
            Ser Glu Leu Ser Asn Leu His Leu Arg Asn Gly Glu Leu Val Ile His
            Glu Lys Gly Phe Tyr Tyr Glu Glu Ile Lys Glu Asn Thr Lys Asn Asp
            Lys Gln Met Val Gln Tyr Ile Tyr Lys Tyr Thr Ser Tyr Pro Asp Pro
            Ile Leu Leu Met Lys Ser Ala Arg Asn Ser Cys Trp Ser Lys Asp Ala
            Glu Tyr Gly Leu Tyr Ser Ile Tyr Gln Gly Gly Ile Phe Glu Leu Lys
            Glu Asn Asp Arg Ile Phe Val Ser Val Thr Asn Glu His Leu Ile Asp
            Met Asp His Glu Ala Ser Phe Phe Gly Ala Phe Leu Val Gly
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     recombinant human Apo2L/TRAIL [HSA:8743] [KO:K04721]
            Treatment of metastatic non-small cell lung cancer
DBLINKS     CAS: 867153-61-5
            PubChem: 96026075
///
ENTRY       D09396                      Drug
NAME        Dirucotide (USAN)
FORMULA     C92H141N25O26
EXACT_MASS  2012.048
MOL_WEIGHT  2013.2558
EFFICACY    Immunosuppressant
COMMENT     Treatment of multiple sclerosis
DBLINKS     CAS: 152074-97-0
            PubChem: 96026076
ATOM        143
            1   C5a C    11.4438  -24.4243
            2   N1b N    12.6401  -25.1280
            3   C1y C    10.2475  -25.1280
            4   C1c C    13.8364  -24.4243
            5   C5a C    15.0327  -25.1280
            6   N1b N    16.2291  -24.4243
            7   C1c C    17.4254  -25.1280
            8   C5a C    18.6217  -24.4243
            9   N1b N    19.8180  -25.1280
            10  C1c C    21.0144  -24.4243
            11  C5a C    22.2107  -25.1280
            12  N1b N    23.4070  -24.4243
            13  C1c C    24.6033  -25.1280
            14  C5a C    25.7997  -24.4243
            15  N1b N    26.9960  -25.1280
            16  C1c C    28.1923  -24.4243
            17  C5a C    29.3886  -25.1280
            18  N1b N    30.5849  -24.4243
            19  C1c C    31.7813  -25.1280
            20  C5a C    32.9776  -24.4243
            21  N1b N    34.1739  -25.1280
            22  C1c C    35.3702  -24.4243
            23  C5a C    36.5666  -25.1280
            24  N1b N    37.7629  -24.4243
            25  C1c C    38.9592  -25.1280
            26  C5a C    40.1555  -24.4243
            27  N1b N    41.3519  -25.1280
            28  C1c C    42.5482  -24.4243
            29  C5a C    43.7445  -25.1280
            30  N1b N    44.9408  -24.4243
            31  C1c C    46.1371  -25.1280
            32  C5a C    47.3335  -24.4243
            33  N1y N    48.5298  -25.1280
            34  O5a O    11.4438  -23.0168
            35  C1c C    13.8364  -23.0168
            36  C1a C    15.0327  -22.3131
            37  C1a C    12.6401  -22.3131
            38  O5a O    15.0327  -26.5354
            39  C1c C    17.4254  -26.5354
            40  C1a C    18.6217  -27.2392
            41  C1a C    16.2291  -27.2392
            42  O5a O    18.6217  -23.0168
            43  C1b C    21.0144  -23.0168
            44  C8y C    22.2107  -22.3131
            45  N5x N    24.0404  -20.9760
            46  C8x C    22.6329  -20.9760
            47  N4x N    23.3366  -23.1576
            48  C8x C    24.4626  -22.3131
            49  O5a O    22.2107  -26.5354
            50  C1b C    24.6033  -26.5354
            51  C8y C    25.7997  -27.2392
            52  C8x C    25.7997  -28.6466
            53  C8x C    27.0663  -29.3503
            54  C8x C    28.2627  -28.6466
            55  C8x C    28.2627  -27.2392
            56  C8x C    27.0663  -26.5354
            57  O5a O    25.7997  -23.0168
            58  C1b C    28.1923  -23.0168
            59  C8y C    29.3886  -22.3131
            60  C8x C    30.5849  -23.0168
            61  C8x C    31.8516  -22.3131
            62  C8x C    31.8516  -20.9057
            63  C8x C    30.6553  -20.2020
            64  C8x C    29.3886  -20.9057
            65  O5a O    29.3886  -26.5354
            66  C1x C     8.4178  -26.4651
            67  C1x C     9.8252  -26.4651
            68  N1y N     9.1215  -24.2835
            69  C1x C     7.9955  -25.1280
            70  C5a C     9.1215  -22.8761
            71  O5a O    10.3178  -22.1724
            72  C1c C     7.9252  -22.1724
            73  C1b C    31.7813  -26.5354
            74  C1b C    32.9776  -27.2392
            75  O5a O    36.5666  -26.5354
            76  O5a O    32.9776  -23.0168
            77  C1b C    35.3702  -23.0168
            78  C5a C    36.5666  -22.3131
            79  N1a N    37.7629  -23.0168
            80  O5a O    36.5666  -20.9057
            81  C1b C    32.9776  -28.6466
            82  C1b C    34.1739  -29.3503
            83  N1a N    35.3702  -28.6466
            84  C1c C    38.9592  -26.5354
            85  C1a C    37.7629  -27.2392
            86  C1b C    40.1555  -27.2392
            87  O5a O    40.1555  -23.0168
            88  C1c C    42.5482  -23.0168
            89  C1a C    43.7445  -22.3131
            90  C1a C    41.3519  -22.3131
            91  O5a O    43.7445  -26.5354
            92  C1c C    46.1371  -26.5354
            93  O1a O    44.9408  -27.2392
            94  C1a C    47.3335  -27.2392
            95  O5a O    47.3335  -23.0168
            96  C1y C    49.9372  -25.1280
            97  C1x C    48.1076  -26.4651
            98  C1x C    49.2335  -27.3095
            99  C1x C    50.3595  -26.4651
            100 C5a C    51.1336  -24.4243
            101 N1b N    52.3299  -25.1280
            102 C1c C    53.5262  -24.4243
            103 O5a O    51.1336  -23.0168
            104 C1b C    54.7225  -25.1280
            105 C5a C    53.5262  -23.0168
            106 N1b N    54.7225  -22.3131
            107 C1b C    55.9471  -24.4342
            108 C1b C    57.1348  -25.1330
            109 N1b N    58.3466  -24.4464
            110 C2c C    59.5240  -25.1390
            111 N1a N    60.7408  -24.4493
            112 N2a N    59.5126  -26.5354
            113 C1a C    40.1555  -28.6466
            114 O5a O    52.3044  -22.3180
            115 C1c C    54.7225  -20.9057
            116 C1c C    55.9414  -20.2020
            117 C6a C    53.5037  -20.2020
            118 C1a C    57.1432  -20.8960
            119 O1a O    55.9415  -18.7947
            120 O6a O    52.3018  -20.8960
            121 O6a O    53.5036  -18.7947
            122 C1b C     6.7006  -22.8661
            123 C5a C     5.5129  -22.1673
            124 N1a N     4.3011  -22.8540
            125 O5a O     5.5244  -20.7649
            126 N1b N     7.9366  -20.7649
            127 C5a C     9.1525  -20.0761
            128 O5a O    10.3361  -20.7723
            129 C1c C     9.0940  -18.6544
            130 N1b N     7.8687  -18.0124
            131 C1b C    10.3027  -17.8885
            132 C1b C    11.5577  -18.5458
            133 C6a C    12.7806  -17.7713
            134 O6a O    14.0140  -18.4173
            135 O6a O    12.7920  -16.3327
            136 C5a C     6.6661  -18.7740
            137 C1c C     5.4219  -18.1223
            138 O5a O     6.6544  -20.2003
            139 C1b C     4.2263  -18.8799
            140 N1a N     5.3635  -16.6837
            141 C6a C     2.9492  -18.2109
            142 O6a O     1.7364  -18.9792
            143 O6a O     2.9492  -16.8035
BOND        147
            1     1   2 1
            2     3   1 1 #Down
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33    1  34 2
            34    4  35 1 #Up
            35   35  36 1
            36   35  37 1
            37    5  38 2
            38    7  39 1 #Down
            39   39  40 1
            40   39  41 1
            41    8  42 2
            42   10  43 1 #Up
            43   43  44 1
            44   45  46 1
            45   46  44 2
            46   44  47 1
            47   47  48 1
            48   45  48 2
            49   11  49 2
            50   13  50 1 #Down
            51   50  51 1
            52   51  52 2
            53   52  53 1
            54   53  54 2
            55   54  55 1
            56   55  56 2
            57   51  56 1
            58   14  57 2
            59   16  58 1 #Up
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   63  64 2
            66   59  64 1
            67   17  65 2
            68   66  67 1
            69   67   3 1
            70    3  68 1
            71   68  69 1
            72   66  69 1
            73   68  70 1
            74   70  71 2
            75   70  72 1
            76   19  73 1 #Down
            77   73  74 1
            78   20  76 2
            79   22  77 1 #Up
            80   77  78 1
            81   78  79 1
            82   78  80 2
            83   23  75 2
            84   74  81 1
            85   81  82 1
            86   82  83 1
            87   25  84 1
            88   84  85 1 #Down
            89   84  86 1
            90   26  87 2
            91   28  88 1 #Up
            92   88  89 1
            93   88  90 1
            94   29  91 2
            95   31  92 1
            96   92  93 1 #Up
            97   92  94 1
            98   32  95 2
            99   96  33 1
            100  33  97 1
            101  97  98 1
            102  98  99 1
            103  96  99 1
            104 100 101 1
            105  96 100 1 #Down
            106 101 102 1
            107 100 103 2
            108 102 104 1 #Down
            109 102 105 1
            110 105 106 1
            111 104 107 1
            112 107 108 1
            113 108 109 1
            114 109 110 1
            115 110 111 1
            116 110 112 2
            117  86 113 1
            118 105 114 2
            119 115 106 1 #Down
            120 115 116 1
            121 115 117 1
            122 116 118 1
            123 116 119 1 #Down
            124 117 120 1
            125 117 121 2
            126  72 122 1
            127 122 123 1
            128 123 124 1
            129 123 125 2
            130  72 126 1 #Down
            131 126 127 1
            132 127 128 2
            133 129 127 1 #Up
            134 129 130 1
            135 129 131 1
            136 131 132 1
            137 132 133 1
            138 133 134 1
            139 133 135 2
            140 130 136 1
            141 136 137 1
            142 136 138 2
            143 137 139 1
            144 137 140 1 #Down
            145 139 141 1
            146 141 142 1
            147 141 143 2
///
ENTRY       D09397                      Drug
NAME        Pardoprunox (USAN/INN)
FORMULA     C12H15N3O2
EXACT_MASS  233.1164
MOL_WEIGHT  233.2664
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
REMARK      Chemical structure group: DG01324
EFFICACY    Antiparkinsonian, Dopamine receptor agonist
COMMENT     Treatment of Parkinson's disease, restless legs syndrome
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            HTR1A [HSA:3350] [KO:K04153]
DBLINKS     PubChem: 96026077
            LigandBox: D09397
ATOM        17
            1   C1x C    20.5800  -22.8200
            2   N1y N    20.5800  -21.4200
            3   C1x C    21.8400  -20.7200
            4   C1x C    23.0300  -21.4200
            5   N1y N    23.0300  -22.8200
            6   C1x C    21.8400  -23.5200
            7   C8y C    24.2900  -23.5200
            8   C8y C    25.4800  -22.8200
            9   C8y C    26.6700  -23.5200
            10  C8x C    26.6700  -24.9200
            11  C8x C    25.4800  -25.6200
            12  C8x C    24.2900  -24.9200
            13  O7x O    25.7600  -21.4200
            14  C8y C    27.1600  -21.2800
            15  N4x N    27.7200  -22.5400
            16  O6a O    27.8600  -20.0900
            17  C1a C    19.3900  -20.7200
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17    9  15 1
            18   14  16 2
            19    2  17 1
///
ENTRY       D09398                      Drug
NAME        Dirucotide acetate (USAN)
FORMULA     C92H141N25O26. (C2H4O2)4
EXACT_MASS  2252.1325
MOL_WEIGHT  2253.4637
EFFICACY    Immunosuppressant
COMMENT     Treatment of multiple sclerosis
DBLINKS     PubChem: 96026078
ATOM        159
            1   C5a C    15.1200  -20.6500
            2   N1b N    16.3800  -21.3500
            3   C1y C    13.9300  -21.3500
            4   C1c C    17.5700  -20.6500
            5   C5a C    18.7600  -21.3500
            6   N1b N    19.9500  -20.6500
            7   C1c C    21.1400  -21.3500
            8   C5a C    22.3300  -20.6500
            9   N1b N    23.5200  -21.3500
            10  C1c C    24.7100  -20.6500
            11  C5a C    25.9000  -21.3500
            12  N1b N    27.0900  -20.6500
            13  C1c C    28.2800  -21.3500
            14  C5a C    29.5400  -20.6500
            15  N1b N    30.7300  -21.3500
            16  C1c C    31.9200  -20.6500
            17  C5a C    33.1100  -21.3500
            18  N1b N    34.3000  -20.6500
            19  C1c C    35.4900  -21.3500
            20  C5a C    36.6800  -20.6500
            21  N1b N    37.8700  -21.3500
            22  C1c C    39.0600  -20.6500
            23  C5a C    40.2500  -21.3500
            24  N1b N    41.4400  -20.6500
            25  C1c C    42.7000  -21.3500
            26  C5a C    43.8900  -20.6500
            27  N1b N    45.0800  -21.3500
            28  C1c C    46.2700  -20.6500
            29  C5a C    47.4600  -21.3500
            30  N1b N    48.6500  -20.6500
            31  C1c C    49.8400  -21.3500
            32  C5a C    51.0300  -20.6500
            33  N1y N    52.2200  -21.3500
            34  O5a O    15.1200  -19.2500
            35  C1c C    17.5700  -19.2500
            36  C1a C    18.7600  -18.5500
            37  C1a C    16.3800  -18.5500
            38  O5a O    18.7600  -22.7500
            39  C1c C    21.1400  -22.7500
            40  C1a C    22.3300  -23.4500
            41  C1a C    19.9500  -23.4500
            42  O5a O    22.3300  -19.2500
            43  C1b C    24.7100  -19.2500
            44  C8y C    25.9000  -18.5500
            45  N5x N    27.7200  -17.2200
            46  C8x C    26.3200  -17.2200
            47  N4x N    27.0200  -19.3900
            48  C8x C    28.1400  -18.5500
            49  O5a O    25.9000  -22.7500
            50  C1b C    28.2800  -22.7500
            51  C8y C    29.5400  -23.4500
            52  C8x C    29.5400  -24.8500
            53  C8x C    30.8000  -25.5500
            54  C8x C    31.9900  -24.8500
            55  C8x C    31.9900  -23.4500
            56  C8x C    30.8000  -22.7500
            57  O5a O    29.5400  -19.2500
            58  C1b C    31.9200  -19.2500
            59  C8y C    33.1100  -18.5500
            60  C8x C    34.3000  -19.2500
            61  C8x C    35.5600  -18.5500
            62  C8x C    35.5600  -17.1500
            63  C8x C    34.3700  -16.4500
            64  C8x C    33.1100  -17.1500
            65  O5a O    33.1100  -22.7500
            66  C1x C    12.1100  -22.6800
            67  C1x C    13.5100  -22.6800
            68  N1y N    12.8100  -20.5100
            69  C1x C    11.6900  -21.3500
            70  C5a C    12.8100  -19.1100
            71  O5a O    14.0000  -18.4100
            72  C1c C    11.6200  -18.4100
            73  C1b C    35.4900  -22.7500
            74  C1b C    36.6800  -23.4500
            75  O5a O    40.2500  -22.7500
            76  O5a O    36.6800  -19.2500
            77  C1b C    39.0600  -19.2500
            78  C5a C    40.2500  -18.5500
            79  N1a N    41.4400  -19.2500
            80  O5a O    40.2500  -17.1500
            81  C1b C    36.6800  -24.8500
            82  C1b C    37.8700  -25.5500
            83  N1a N    39.0600  -24.8500
            84  C1c C    42.7000  -22.7500
            85  C1a C    41.4400  -23.4500
            86  C1b C    43.8900  -23.4500
            87  O5a O    43.8900  -19.2500
            88  C1c C    46.2700  -19.2500
            89  C1a C    47.4600  -18.5500
            90  C1a C    45.0800  -18.5500
            91  O5a O    47.4600  -22.7500
            92  C1c C    49.8400  -22.7500
            93  O1a O    48.6500  -23.4500
            94  C1a C    51.0300  -23.4500
            95  O5a O    51.0300  -19.2500
            96  C1y C    53.6200  -21.3500
            97  C1x C    51.8000  -22.6800
            98  C1x C    52.9200  -23.5200
            99  C1x C    54.0400  -22.6800
            100 C5a C    54.8100  -20.6500
            101 N1b N    56.0700  -21.3500
            102 C1c C    57.2600  -20.6500
            103 O5a O    54.8100  -19.2500
            104 C1b C    58.4500  -21.3500
            105 C5a C    57.2600  -19.2500
            106 N1b N    58.4500  -18.5500
            107 C1b C    59.6400  -20.6500
            108 C1b C    60.8300  -21.3500
            109 N1b N    62.0900  -20.6500
            110 C2c C    63.2100  -21.3500
            111 N1a N    64.4700  -20.6500
            112 N2a N    63.2100  -22.7500
            113 C1a C    43.8900  -24.8500
            114 O5a O    56.0000  -18.5500
            115 C1c C    58.4500  -17.1500
            116 C1c C    59.6400  -16.4500
            117 C6a C    57.1900  -16.4500
            118 C1a C    60.8300  -17.1500
            119 O1a O    59.6400  -14.9800
            120 O6a O    56.0000  -17.1500
            121 O6a O    57.1900  -14.9800
            122 C1b C    10.4300  -19.1100
            123 C5a C     9.2400  -18.4100
            124 N1a N     7.9800  -19.0400
            125 O5a O     9.2400  -17.0100
            126 N1b N    11.6200  -17.0100
            127 C5a C    12.8800  -16.3100
            128 O5a O    14.0700  -17.0100
            129 C1c C    12.8100  -14.8400
            130 N1b N    11.5500  -14.2100
            131 C1b C    14.0000  -14.1400
            132 C1b C    15.2600  -14.7700
            133 C6a C    16.5200  -14.0000
            134 O6a O    17.7100  -14.6300
            135 O6a O    16.5200  -12.5300
            136 C5a C    10.3600  -14.9800
            137 C1c C     9.1000  -14.3500
            138 O5a O    10.3600  -16.4500
            139 C1b C     7.9100  -15.1200
            140 N1a N     9.1000  -12.8800
            141 C6a C     6.6500  -14.4200
            142 O6a O     5.4600  -15.1900
            143 O6a O     6.6500  -13.0200
            144 C6a C    57.3300  -28.9800
            145 C1a C    58.5200  -29.6800
            146 O6a O    56.1400  -29.6800
            147 O6a O    57.3300  -27.5800
            148 C6a C    57.3300  -28.9800
            149 C1a C    58.5200  -29.6800
            150 O6a O    56.1400  -29.6800
            151 O6a O    57.3300  -27.5800
            152 C6a C    57.3300  -28.9800
            153 C1a C    58.5200  -29.6800
            154 O6a O    56.1400  -29.6800
            155 O6a O    57.3300  -27.5800
            156 C6a C    57.3300  -28.9800
            157 C1a C    58.5200  -29.6800
            158 O6a O    56.1400  -29.6800
            159 O6a O    57.3300  -27.5800
BOND        159
            1     1   2 1
            2     3   1 1 #Down
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33    1  34 2
            34    4  35 1 #Up
            35   35  36 1
            36   35  37 1
            37    5  38 2
            38    7  39 1 #Down
            39   39  40 1
            40   39  41 1
            41    8  42 2
            42   10  43 1 #Up
            43   43  44 1
            44   45  46 1
            45   46  44 2
            46   44  47 1
            47   47  48 1
            48   45  48 2
            49   11  49 2
            50   13  50 1 #Down
            51   50  51 1
            52   51  52 2
            53   52  53 1
            54   53  54 2
            55   54  55 1
            56   55  56 2
            57   51  56 1
            58   14  57 2
            59   16  58 1 #Up
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   63  64 2
            66   59  64 1
            67   17  65 2
            68   66  67 1
            69   67   3 1
            70    3  68 1
            71   68  69 1
            72   66  69 1
            73   68  70 1
            74   70  71 2
            75   70  72 1
            76   19  73 1 #Down
            77   73  74 1
            78   20  76 2
            79   22  77 1 #Up
            80   77  78 1
            81   78  79 1
            82   78  80 2
            83   23  75 2
            84   74  81 1
            85   81  82 1
            86   82  83 1
            87   25  84 1
            88   84  85 1 #Down
            89   84  86 1
            90   26  87 2
            91   28  88 1 #Up
            92   88  89 1
            93   88  90 1
            94   29  91 2
            95   31  92 1
            96   92  93 1 #Up
            97   92  94 1
            98   32  95 2
            99   96  33 1
            100  33  97 1
            101  97  98 1
            102  98  99 1
            103  96  99 1
            104 100 101 1
            105  96 100 1 #Down
            106 101 102 1
            107 100 103 2
            108 102 104 1 #Down
            109 102 105 1
            110 105 106 1
            111 104 107 1
            112 107 108 1
            113 108 109 1
            114 109 110 1
            115 110 111 1
            116 110 112 2
            117  86 113 1
            118 105 114 2
            119 115 106 1 #Down
            120 115 116 1
            121 115 117 1
            122 116 118 1
            123 116 119 1 #Down
            124 117 120 1
            125 117 121 2
            126  72 122 1
            127 122 123 1
            128 123 124 1
            129 123 125 2
            130  72 126 1 #Down
            131 126 127 1
            132 127 128 2
            133 129 127 1 #Up
            134 129 130 1
            135 129 131 1
            136 131 132 1
            137 132 133 1
            138 133 134 1
            139 133 135 2
            140 130 136 1
            141 136 137 1
            142 136 138 2
            143 137 139 1
            144 137 140 1 #Down
            145 139 141 1
            146 141 142 1
            147 141 143 2
            148 144 145 1
            149 144 146 1
            150 144 147 2
            151 148 149 1
            152 148 150 1
            153 148 151 2
            154 152 153 1
            155 152 154 1
            156 152 155 2
            157 156 157 1
            158 156 158 1
            159 156 159 2
BRACKET     1    54.1100  -30.8700   54.1100  -26.4600
            1    60.7600  -26.4600   60.7600  -30.8700
            1  4
  ORIGINAL  1  146 147 148 149
  REPEAT    1  150 151 152 153 154 155 156 157 158 159 160 161
///
ENTRY       D09399                      Drug
NAME        Derquantel (USAN/INN)
FORMULA     C28H37N3O4
EXACT_MASS  479.2784
MOL_WEIGHT  479.6111
EFFICACY    Anthelmintic
DBLINKS     CAS: 187865-22-1
            PubChem: 96026079
            ChEBI: 188884
            LigandBox: D09399
ATOM        35
            1   C8y C    22.7811  -23.9472
            2   C8x C    22.7811  -25.3257
            3   C8x C    23.9527  -26.0149
            4   C8y C    25.1933  -25.3257
            5   C8y C    25.1933  -23.9472
            6   C8y C    23.9527  -23.2580
            7   O2x O    26.2961  -23.0512
            8   C2x C    27.6056  -23.3959
            9   C2x C    28.2259  -24.6365
            10  C1z C    27.6056  -25.8771
            11  O2x O    26.2961  -26.1527
            12  C1a C    27.6056  -27.2555
            13  C1a C    28.9151  -26.2217
            14  N1x N    23.6771  -21.9485
            15  C1x C    22.2986  -21.8106
            16  C1z C    21.7472  -23.0512
            17  C5x C    17.2673  -22.3620
            18  C1z C    17.2673  -23.7405
            19  C1x C    18.4390  -24.4297
            20  C1y C    19.6796  -23.7405
            21  C1z C    19.6796  -22.3620
            22  N1y N    18.4390  -21.6728
            23  C1z C    20.9891  -24.1540
            24  C1x C    20.9891  -21.9485
            25  C1x C    18.4390  -23.1891
            26  C1a C    21.9540  -25.3289
            27  C1a C    20.6391  -25.5324
            28  C1a C    18.4390  -20.2944
            29  O5x O    16.0956  -21.6728
            30  C1x C    15.4753  -25.0500
            31  C1z C    16.8538  -25.0500
            32  N1y N    16.1645  -22.9134
            33  C1x C    15.0618  -23.7405
            34  C1a C    17.6917  -26.1935
            35  O1a O    16.2201  -26.3000
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 2
            8     9  10 1
            9     7   8 1
            10    4  11 1
            11    5   7 1
            12   10  11 1
            13   10  12 1
            14   10  13 1
            15    6  14 1
            16   14  15 1
            17   15  16 1
            18    1  16 1
            19   18  17 1 #Up
            20   18  19 1
            21   20  19 1
            22   20  21 1
            23   21  22 1 #Up
            24   17  22 1
            25   20  23 1
            26   16  23 1 #Up
            27   16  24 1 #Down
            28   21  24 1
            29   21  25 1
            30   23  26 1
            31   23  27 1
            32   22  28 1
            33   17  29 2
            34   30  31 1
            35   31  18 1
            36   18  32 1
            37   32  33 1
            38   30  33 1
            39   32  25 1
            40   31  34 1 #Up
            41   31  35 1 #Down
///
ENTRY       D09400                      Drug
NAME        Degarelix acetate (JAN);
            Firmagon (TN)
FORMULA     C82H103ClN18O16. (C2H4O2)x
REMARK      Therapeutic category: 2499
            ATC code: L02BX02
            Chemical structure group: DG00736
            Product (DG00736): D09400<JP/US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
  DISEASE   Prostate cancer [DS:H00024]
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 934016-19-0
            PubChem: 96026080
            LigandBox: D09400
ATOM        121
            1   C1c C     9.0300  -19.1800
            2   C5a C    10.2900  -18.4800
            3   N1b N    11.4800  -19.1800
            4   C1c C    12.6700  -18.4800
            5   C5a C    13.9300  -19.1800
            6   N1b N    15.1200  -18.4800
            7   C1c C    16.3100  -19.1800
            8   C5a C    17.5700  -18.4800
            9   N1b N    18.7600  -19.1800
            10  C1c C    19.9500  -18.4800
            11  C5a C    21.2100  -19.1800
            12  N1b N    22.4000  -18.4800
            13  C1c C    23.5900  -19.1800
            14  C5a C    24.8500  -18.4800
            15  N1b N    26.0400  -19.1800
            16  C1c C    27.2300  -18.4800
            17  C5a C    28.4900  -19.1800
            18  N1b N    29.6800  -18.4800
            19  C1c C    30.8700  -19.1800
            20  C5a C    32.1300  -18.4800
            21  N1b N    33.3200  -19.1800
            22  C1c C    34.5100  -18.4800
            23  C5a C    35.7000  -19.1800
            24  N1b N     7.8400  -18.4800
            25  O5a O    35.7000  -20.5800
            26  O5a O    32.1300  -17.0800
            27  O5a O    28.4900  -20.5800
            28  O5a O    24.8500  -17.0800
            29  O5a O    21.2100  -20.5800
            30  O5a O    17.5700  -17.0800
            31  O5a O    13.9300  -20.5800
            32  C1b C    34.5100  -17.0800
            33  C1b C    35.7000  -16.3800
            34  C1b C    35.7000  -14.9800
            35  C1b C    36.9600  -14.2800
            36  N1b N    36.9600  -12.8800
            37  O5a O    10.2900  -17.0800
            38  C5a C     6.6500  -19.1800
            39  C1a C     5.4600  -18.4800
            40  O5a O     6.6500  -20.5800
            41  C1b C    30.8700  -20.5800
            42  C1b C    27.2300  -17.0800
            43  C1b C    23.5900  -20.5800
            44  C1b C    12.6700  -17.0800
            45  C1b C    19.9500  -17.0800
            46  C1b C    16.3100  -20.5800
            47  C1c C    32.1300  -21.2800
            48  C1a C    33.3200  -20.5800
            49  C1a C    32.1300  -22.6800
            50  C8y C    28.4900  -16.3800
            51  C8x C    29.6800  -17.0800
            52  C8x C    30.8700  -16.3800
            53  C8y C    30.8700  -14.9800
            54  C8x C    29.6800  -14.2800
            55  C8x C    28.4900  -14.9800
            56  N1b N    32.1300  -14.2800
            57  C5a C    33.3200  -14.9800
            58  N1a N    34.5100  -14.2800
            59  O5a O    33.3200  -16.3800
            60  C8y C    24.8500  -21.2800
            61  C8x C    24.8500  -22.6800
            62  C8x C    26.0400  -23.3800
            63  C8y C    27.2300  -22.6800
            64  C8x C    27.2300  -21.2800
            65  C8x C    26.0400  -20.5800
            66  N1b N    28.4900  -23.4500
            67  C5a C    28.4900  -24.8500
            68  O5a O    27.2300  -25.5500
            69  C1y C    29.6800  -25.4800
            70  C1x C    29.6800  -26.9500
            71  C5x C    30.8700  -27.6500
            72  N1x N    32.1300  -26.9500
            73  C5x C    32.1300  -25.4800
            74  N1x N    30.8700  -24.7800
            75  O5x O    33.3200  -24.7800
            76  O5x O    30.8700  -29.0500
            77  O1a O    21.2100  -16.3800
            78  C8y C    17.5700  -21.2800
            79  C8x C    17.5700  -22.6800
            80  C8x C    18.7600  -23.3800
            81  C8x C    19.9500  -22.6800
            82  N5x N    19.9500  -21.2800
            83  C8x C    18.7600  -20.5800
            84  C8y C    13.9300  -16.3800
            85  C8x C    15.1200  -17.0800
            86  C8x C    16.3100  -16.3800
            87  C8y C    16.3100  -14.9800
            88  C8x C    15.1200  -14.2800
            89  C8x C    13.9300  -14.9800
            90  X   Cl   17.5700  -14.2800
            91  C1b C     9.0300  -20.5800
            92  C8y C    10.2900  -21.2800
            93  C8x C    10.2900  -22.6800
            94  C8y C    11.4800  -23.3800
            95  C8y C    12.6700  -22.6800
            96  C8x C    12.6700  -21.2800
            97  C8x C    11.4800  -20.5800
            98  C8x C    11.4800  -24.7800
            99  C8x C    12.6700  -25.4800
            100 C8x C    13.9300  -24.7800
            101 C8x C    13.9300  -23.3800
            102 C1c C    38.1500  -12.1800
            103 C1a C    38.1500  -10.7800
            104 C1a C    39.3400  -12.8800
            105 N1y N    36.9600  -18.4800
            106 C1y C    38.2200  -19.1100
            107 C1x C    39.1300  -18.0600
            108 C1x C    38.5000  -16.8700
            109 C1x C    37.1700  -17.1500
            110 C5a C    38.2200  -20.5100
            111 O5a O    37.0300  -21.2100
            112 N1b N    39.4100  -21.2100
            113 C1c C    40.6000  -20.5100
            114 C5a C    41.7900  -21.1400
            115 N1a N    42.9800  -20.4400
            116 C1a C    40.6000  -19.0400
            117 O5a O    41.7900  -22.5400
            118 C6a C    40.8800  -27.8600
            119 O6a O    42.0924  -28.5600
            120 C1a C    39.6676  -28.5600
            121 O6a O    40.8800  -26.4600
BOND        127
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    1  24 1
            24   23  25 2
            25   20  26 2
            26   17  27 2
            27   14  28 2
            28   11  29 2
            29    8  30 2
            30    5  31 2
            31   22  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    2  37 2
            37   24  38 1
            38   38  39 1
            39   38  40 2
            40   19  41 1 #Down
            41   16  42 1 #Down
            42   13  43 1 #Down
            43    4  44 1 #Down
            44   10  45 1 #Up
            45    7  46 1 #Up
            46   41  47 1
            47   47  48 1
            48   47  49 1
            49   42  50 1
            50   50  51 2
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   54  55 2
            55   50  55 1
            56   53  56 1
            57   56  57 1
            58   57  58 1
            59   57  59 2
            60   43  60 1
            61   60  61 2
            62   61  62 1
            63   62  63 2
            64   63  64 1
            65   64  65 2
            66   60  65 1
            67   63  66 1
            68   66  67 1
            69   67  68 2
            70   69  67 1 #Up
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   69  74 1
            77   73  75 2
            78   71  76 2
            79   45  77 1
            80   46  78 1
            81   78  79 2
            82   79  80 1
            83   80  81 2
            84   81  82 1
            85   82  83 2
            86   78  83 1
            87   44  84 1
            88   84  85 2
            89   85  86 1
            90   86  87 2
            91   87  88 1
            92   88  89 2
            93   84  89 1
            94   87  90 1
            95    1  91 1 #Up
            96   91  92 1
            97   92  93 2
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  92  97 1
            103  94  98 1
            104  98  99 2
            105  99 100 1
            106 100 101 2
            107  95 101 1
            108  36 102 1
            109 102 103 1
            110 102 104 1
            111  23 105 1
            112 105 106 1
            113 106 107 1
            114 107 108 1
            115 108 109 1
            116 105 109 1
            117 106 110 1 #Up
            118 110 111 2
            119 110 112 1
            120 112 113 1
            121 113 114 1
            122 114 115 1
            123 113 116 1 #Down
            124 114 117 2
            125 118 119 1
            126 118 120 1
            127 118 121 2
BRACKET     1    37.1000  -29.4000   37.1000  -25.4800
            1    43.9600  -25.4800   43.9600  -29.4000
            1  x
  ORIGINAL  1  118 119 120 121
  REPEAT    1 
///
ENTRY       D09401                      Drug
NAME        Davunetide (USAN)
FORMULA     C36H60N10O12
EXACT_MASS  824.4392
MOL_WEIGHT  824.9214
EFFICACY    Neuroprotectant
COMMENT     Treatment of cognitive impairment, Treatment of neurodegeneration
DBLINKS     CAS: 211439-12-2
            PubChem: 96026081
            ChEBI: 177706
            LigandBox: D09401
ATOM        58
            1   C5a C     7.8400  -23.1700
            2   C1b C     9.0300  -23.8700
            3   N1a N     6.6500  -23.8700
            4   O5a O     7.8400  -21.7700
            5   C1b C    10.2200  -23.1700
            6   C1c C    11.4100  -23.8700
            7   N1b N    12.6000  -23.1700
            8   C6a C    11.4100  -25.2700
            9   C5a C    13.7900  -23.8700
            10  C1y C    14.9800  -23.1700
            11  O5a O    13.7900  -25.2700
            12  N1y N    16.3800  -23.1700
            13  C1x C    16.8000  -21.9100
            14  C1x C    15.7500  -21.0700
            15  C1x C    14.6300  -21.8400
            16  C5a C    17.5700  -23.8700
            17  C1c C    18.7600  -23.1700
            18  O5a O    17.5700  -25.2700
            19  N1b N    19.9500  -23.8700
            20  C1c C    18.7600  -21.7700
            21  C1a C    19.9500  -21.0700
            22  C1b C    17.5700  -21.0700
            23  C1a C    17.5700  -19.6700
            24  C5a C    21.1400  -23.1700
            25  C1c C    22.3300  -23.8700
            26  O5a O    21.1400  -21.7700
            27  N1b N    23.5200  -23.1700
            28  C1b C    22.3300  -25.2700
            29  O1a O    21.0700  -25.9000
            30  C5a C    24.7800  -23.8700
            31  C1c C    25.9700  -23.1000
            32  O5a O    24.7800  -25.2700
            33  N1b N    27.1600  -23.8000
            34  C5a C    28.3500  -23.1000
            35  C1c C    25.9700  -21.7000
            36  C1a C    24.7800  -21.0000
            37  C1a C    27.1600  -21.0000
            38  C1y C    29.5400  -23.8000
            39  O5a O    28.3500  -21.7000
            40  C1x C    29.1900  -25.1300
            41  C1x C    30.3100  -25.9700
            42  C1x C    31.4300  -25.1300
            43  N1y N    31.0100  -23.8000
            44  C5a C    32.2000  -23.1000
            45  C1c C    33.3900  -23.8000
            46  O5a O    32.2000  -21.7000
            47  N1b N    34.5800  -23.1000
            48  C1a C    33.3900  -25.2000
            49  C5a C    35.7700  -23.8000
            50  C1c C    36.9600  -23.1000
            51  O5a O    35.7700  -25.2000
            52  C1b C    38.1500  -23.8000
            53  N1a N    36.9600  -21.7000
            54  C5a C    39.4100  -23.1000
            55  N1a N    40.6000  -23.8700
            56  O5a O    39.4100  -21.7000
            57  O6a O    10.2200  -25.9700
            58  O6a O    12.6000  -25.9700
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     7   9 1
            9    10   9 1 #Down
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16   12  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   17  20 1
            21   20  21 1 #Down
            22   20  22 1
            23   22  23 1
            24   19  24 1
            25   24  25 1
            26   24  26 2
            27   25  27 1
            28   25  28 1 #Up
            29   28  29 1
            30   27  30 1
            31   30  31 1
            32   30  32 2
            33   31  33 1
            34   33  34 1
            35   31  35 1 #Down
            36   35  36 1
            37   35  37 1
            38   38  34 1 #Up
            39   34  39 2
            40   38  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   38  43 1
            45   44  45 1
            46   44  43 1
            47   44  46 2
            48   45  47 1
            49   45  48 1 #Up
            50   47  49 1
            51   49  50 1
            52   49  51 2
            53   50  52 1
            54   50  53 1 #Up
            55   52  54 1
            56   54  55 1
            57   54  56 2
            58    8  57 1
            59    8  58 2
///
ENTRY       D09402                      Drug
NAME        Darotropium bromide (USAN/INN)
FORMULA     C24H29N2. Br
EXACT_MASS  424.1514
MOL_WEIGHT  425.4045
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
COMMENT     long-acting muscarinic acetylcholine antagonist (LAMA)
            Atropine [CPD:C01479] derivative
            Treatment of COPD
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 850607-58-8
            PubChem: 96026082
            LigandBox: D09402
ATOM        27
            1   C1x C    18.7600  -23.7300
            2   C1x C    19.1100  -22.5400
            3   C1y C    19.9500  -23.4500
            4   C1y C    20.3000  -22.2600
            5   N2y N    19.0400  -20.9300 #+
            6   C1x C    21.8400  -23.4500
            7   C1x C    21.5600  -22.2600
            8   C1y C    22.8900  -24.0100
            9   C1b C    23.9400  -24.8500
            10  C1a C    18.2700  -19.7400
            11  C1a C    17.7800  -21.5600
            12  C1d C    25.0340  -24.1305
            13  C8y C    26.3837  -24.7731
            14  C8y C    25.0942  -22.7540
            15  C3b C    26.2517  -23.4153
            16  C8x C    26.3105  -22.1205
            17  C8x C    26.3013  -20.7218
            18  C8x C    25.1904  -19.9699
            19  C8x C    23.9741  -20.6034
            20  C8x C    23.9133  -22.0020
            21  C8x C    26.3955  -26.1780
            22  C8x C    27.6466  -26.8063
            23  C8x C    28.8163  -26.0369
            24  C8x C    28.8744  -24.7021
            25  C8x C    27.4833  -24.0038
            26  N3a N    27.4642  -22.7153
            27  X   Br   20.7200  -19.3900 #-
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     4   5 1
            10    7   8 1
            11    5  10 1
            12    5  11 1
            13    9  12 1
            14   12  13 1
            15   12  14 1
            16   12  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   14  20 1
            23   13  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   13  25 1
            29   15  26 3
///
ENTRY       D09403                      Drug
NAME        Custirsen sodium (USAN)
FORMULA     C231H292N78Na20O119P20S20 
EXACT_MASS  7780.6316
MOL_WEIGHT  7785.812
EFFICACY    Antineoplastic
COMMENT     Antisense oligonucleotide
TARGET      CLU [HSA:1191] [KO:K17252] (mRNA)
DBLINKS     CAS: 685922-56-9
            PubChem: 96026083
///
ENTRY       D09404                      Drug
NAME        Coleneuramide (USAN)
FORMULA     C39H68N2O8
EXACT_MASS  692.4976
MOL_WEIGHT  692.9658
EFFICACY    Analgesic
COMMENT     cholestane amide conjugate
            Treatment of diabetic neuropathy
DBLINKS     CAS: 204200-47-5
            PubChem: 96026084
            LigandBox: D09404
ATOM        49
            1   C1x C    22.3822  -22.1537
            2   C1y C    22.3822  -23.5398
            3   C1x C    23.5827  -24.2329
            4   C1y C    24.7832  -23.5398
            5   C1z C    24.7832  -22.1537
            6   C1x C    23.5827  -21.4606
            7   C1x C    25.9836  -24.2329
            8   C1x C    27.1840  -23.5398
            9   C1y C    27.1840  -22.1537
            10  C1y C    25.9836  -21.4606
            11  C1y C    28.3845  -21.4606
            12  C1z C    28.3845  -20.0744
            13  C1x C    27.1840  -19.3813
            14  C1x C    25.9836  -20.0744
            15  C1x C    30.7854  -21.4606
            16  C1x C    30.7854  -20.0744
            17  C1y C    29.5849  -19.3813
            18  C1c C    29.5849  -17.9952
            19  C1b C    30.7894  -17.2998
            20  C1b C    31.9751  -17.9845
            21  C1b C    33.1496  -17.3064
            22  C1a C    28.3885  -17.3044
            23  C1c C    34.3297  -17.9879
            24  C1a C    35.5071  -17.3081
            25  C1a C    34.3297  -19.3810
            26  N1b N    21.1818  -24.2329
            27  C5a C    19.9981  -23.5493
            28  C1z C    18.8225  -24.2281
            29  O2x O    17.6431  -23.5469
            30  C1y C    16.4425  -24.2397
            31  C1y C    16.4423  -25.6259
            32  C1y C    17.6218  -26.3071
            33  C1x C    18.8223  -25.6142
            34  O5a O    19.9980  -22.1540
            35  O2a O    19.8027  -25.2082
            36  C1a C    19.8027  -26.5943
            37  O1a O    17.6217  -27.6981
            38  C1c C    15.2237  -23.5357
            39  N1b N    15.2294  -26.3261
            40  C5a C    15.2294  -27.7123
            41  C1a C    14.0456  -28.3957
            42  O5a O    16.4342  -28.4079
            43  C1c C    14.0364  -24.2211
            44  C1b C    12.8628  -23.5433
            45  O1a O    15.2239  -22.1538
            46  O1a O    14.0359  -25.6188
            47  O1a O    11.6821  -24.2250
            48  C1a C    24.7832  -20.7675
            49  C1a C    28.3845  -18.6883
BOND        53
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   18  22 1 #Down
            26   21  23 1
            27   23  24 1
            28   23  25 1
            29    2  26 1 #Down
            30   26  27 1
            31   28  27 1 #Up
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   27  34 2
            39   28  35 1 #Down
            40   35  36 1
            41   32  37 1 #Down
            42   30  38 1
            43   31  39 1 #Up
            44   39  40 1
            45   40  41 1
            46   40  42 2
            47   38  43 1
            48   43  44 1
            49   38  45 1 #Up
            50   43  46 1 #Down
            51   44  47 1
            52    5  48 1 #Up
            53   12  49 1 #Up
///
ENTRY       D09405                      Drug
NAME        Carlecortemcel-L (USAN);
            StemEx (TM)
EFFICACY    Antineoplastic
COMMENT     A suspension of human umbilical cord blood -derived
            Treatment of high risk hematologic malignancies
DBLINKS     PubChem: 96026085
///
ENTRY       D09410                      Drug
NAME        Laninamivir (INN)
FORMULA     C13H22N4O7
EXACT_MASS  346.1488
MOL_WEIGHT  346.3364
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Same as: C21557
            ATC code: J05AH04
            Chemical structure group: DG01201
            Product (DG01201): D09547<JP>
EFFICACY    Antiviral, Neuraminidase inhibitor
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
DBLINKS     CAS: 203120-17-6
            PubChem: 96026090
            ChEBI: 177801
            PDB-CCD: LNV
            LigandBox: D09410
ATOM        24
            1   C2x C    15.1200  -23.8700
            2   C1y C    15.1200  -25.2700
            3   C1y C    16.3100  -25.9700
            4   C1y C    17.5700  -25.2700
            5   O2x O    17.5700  -23.8700
            6   C2y C    16.3100  -23.1700
            7   C6a C    16.3100  -21.7700
            8   O6a O    15.1200  -21.0700
            9   O6a O    17.5000  -21.0700
            10  N1b N    13.9047  -25.9651
            11  C2c C    12.7163  -25.2723
            12  N1a N    11.5199  -25.9565
            13  N2a N    12.7220  -23.8701
            14  N1b N    16.2928  -27.7899
            15  C5a C    15.0849  -28.4676
            16  O5a O    13.8658  -27.7432
            17  C1a C    15.0678  -29.8899
            18  C1c C    18.7766  -25.9800
            19  C1c C    19.9863  -25.2947
            20  C1b C    21.2066  -26.0130
            21  O2a O    18.7651  -27.3700
            22  C1a C    19.9679  -28.0778
            23  O1a O    19.9976  -23.8702
            24  O1a O    22.4158  -25.3287
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1 #Up
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    3  14 1 #Down
            15   14  15 1
            16   15  16 2
            17   15  17 1
            18    4  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Up
            22   21  22 1
            23   19  23 1 #Down
            24   20  24 1
///
ENTRY       D09428            Crude     Drug
NAME        Scilla scilloides bulb
SOURCE      Scilla scilloides [TAX:49652]
EFFICACY    Analgesic
COMMENT     Liliaceae (lily family) Scilla scilloides bulb (dried)
///
ENTRY       D09432            Crude     Drug
NAME        Hydnocarpus anthelmintica seed;
            Hydnocarpi semen
SOURCE      Hydnocarpus anthelmintica, Hydnocarpus [TAX:85204]
EFFICACY    Antipruritic
COMMENT     Salicaceae (willow family) Hydnocarpus anthelmintica mature seed (dried)
///
ENTRY       D09447            Crude     Drug
NAME        Perilla fruit (Non-JPS);
            Perilla frutescens fruit;
            Perillae fructus
COMPONENT   (6Z,9Z,12Z)-Octadecatrienoic acid [CPD:C06426 C06427], (+)-Limonene [CPD:C06099], alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882], 3-Octanol [CPD:C17144], 1-Octen-3-ol [CPD:C14272], Linalool [CPD:C03985], beta-Caryophyllene [CPD:C09629], alpha-Farnesene [CPD:C09665], Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside [CPD:C12096], Apigenin [CPD:C01477], Luteolin [CPD:C01514], Caffeate [CPD:C01481], Rosmarinate [CPD:C01850], L-Perillaldehyde, 8-p-Menthen-7-ol, Perillaketone, Naginataketone, Elsholtziaketone, Egomaketone, Isoegomaketone
SOURCE      Perilla frutescens [TAX:48386]
REMARK      Therapeutic category: 5100
            Product: D09447<JP>
EFFICACY    Antipyretic, Antitussive, Diuretic, Stomachic
COMMENT     Lamiaceae (mint family) Perilla frutescens fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96026127
///
ENTRY       D09452            Crude     Drug
NAME        Vigna angularis seed;
            Phaseoli semen
COMPONENT   Phytosterol
SOURCE      Vigna angularis [TAX:3914]
EFFICACY    Antidote, Diuretic
COMMENT     Fabaceae (pea family) Vigna angularis mature seed (dried)
///
ENTRY       D09475            Crude     Drug
NAME        Potentilla discolor herb;
            Potentilla chinensis herb or root
SOURCE      Potentilla discolor [TAX:648872], Potentilla chinensis [TAX:210858]
EFFICACY    Hemostatic
COMMENT     Rosaceae (rose family) Potentilla discolor herb (dried), Potentilla chinensis herb or root (dried)
///
ENTRY       D09484            Crude     Drug
NAME        Rhododendron leaf
COMPONENT   Grayanotoxin I, Rhoadotoxin [CPD:C09103], Asebotoxin II [CPD:C09063], Ursolic acid [CPD:C08988], Rhododendrin [CPD:C09965]
SOURCE      Rhododendron metternichii [TAX:66907], Rhododendron brachycarpum [TAX:118365], Rhododendron metternichii [TAX:66907]
COMMENT     Ericaceae (heath family) Rhododendron metternichii, Rhododendron brachycarpum, Rhododendron metternichii leaf (dried)
///
ENTRY       D09486            Crude     Drug
NAME        Lophatherum gracile herb
COMPONENT   Friedelin [CPD:C08626], Lupenone [CPD:C16990], Taraxerol [CPD:C08637], epi-Friedelanol [CPD:C17123], Glutinol, Glutinone [CPD:C16967]
SOURCE      Lophatherum gracile [TAX:29683]
EFFICACY    Hydragogue
COMMENT     Poaceae (grass family) Lophatherum gracile herb (dried)
///
ENTRY       D09516            Crude     Drug
NAME        Saiga tatarica horn;
            Antelopis cornu
COMPONENT   Calcium phosphate, Insoluble inorganic salt, Keratin [CPD:C01431]
SOURCE      Saiga tatarica [TAX:34875], Gazella subgutturosa [TAX:59529], Gazella gutturosa [TAX:157669], Gazella prewalskii, Gazella [TAX:9933], Procapra picticaudata [TAX:59540], Pantholops hodgsonii [TAX:59538], Naemorhedus goral [TAX:34871]
EFFICACY    Antipyretic, Antispasmodic, Sedative
COMMENT     Bovidae Saiga tatarica horn
            Others: Bovidae Gazella subgutturosa, Gazella gutturosa, Gazella prewalskii, Procapra picticaudata, Pantholops hodgsonii, Naemorhedus goral horn
///
ENTRY       D09520            Crude     Drug
NAME        Soft shell turtle carapace (Non-JPS);
            Amyda carapace;
            Amydae testudo
SOURCE      Amyda japonica, Amyda sinensis, Amyda [TAX:161654]
REMARK      Therapeutic category: 5100
            Product: D09520<JP>
EFFICACY    Analeptic
COMMENT     Trionychidae Amyda japonica, Amyda sinensis carapace; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 96026200
///
ENTRY       D09524            Crude     Drug
NAME        Cuttlefish oracle bones;
            Sepiae os;
            Sepia esculenta Hoyle
COMPONENT   Calcium carbonate [CPD:C08129], Calcium phosphate, Magnesium phosphate, Sodium chloride [DR:D02056], Colloid
SOURCE      Sepia esculenta [TAX:31210], Sepiella japonica [TAX:279094], Sepia latimanus [TAX:34528], Sepia lycidas [TAX:296134], Sepia pharaonis [TAX:158019], Sepia aculeata [TAX:153282], Sepia andreana [TAX:515515], Sepia officinalis [TAX:6610]
EFFICACY    Antacid, Astringent, Hemostatic
COMMENT     Sepia esculenta oracle bones (dried)
            Sepiidae Sepiella japonica, Sepia latimanus, Sepia lycidas, Sepia pharaonis, Sepia aculeata, Sepia andreana, Sepia officinalis oracle bones (dried)
///
ENTRY       D09526            Crude     Drug
NAME        Pearl;
            Margarita
COMPONENT   Calcium carbonate [CPD:C08129], Moisture, Leucine [CPD:C16439], Methionine [CPD:C01733], Alanine [CPD:C00041 C00133], Glycine [CPD:C00037], Glutamic acid [CPD:C00025 C00217], Aspartic acid [CPD:C16433]
SOURCE      Pinctada martensii [TAX:206411], Pinctada fucata [TAX:50426], Pinctada margaritifera [TAX:102329], Margaritifera margaritifera [TAX:47531], Cristaria plicata [TAX:165446]
EFFICACY    Analeptic, Analgesic, Antipyretic, Sedative
COMMENT     Pteriidae Pinctada martensii, Pinctada margaritifera pearl
            Others: Unionidae Margaritifera margaritifera, Cristaria plicata pearl
///
ENTRY       D09533                      Drug
NAME        Midismase (genetical recombination) (JAN)
EFFICACY    Anti-inflammatory, Antioxidant
DBLINKS     PubChem: 96026213
///
ENTRY       D09535                      Drug
NAME        Mirabegron (USAN/JAN);
            Myrbetriq (TN)
FORMULA     C21H24N4O2S
EXACT_MASS  396.162
MOL_WEIGHT  396.5059
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 2590
            ATC code: G04BD12
            Product: D09535<JP/US>
EFFICACY    Overactive bladder agent, beta3-Adrenergic receptor agonist
TARGET      ADRB3 [HSA:155] [KO:K04143]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 223673-61-8
            PubChem: 96026215
            ChEBI: 65349
            PDB-CCD: H6U
            LigandBox: D09535
ATOM        28
            1   C8x C    16.1700  -31.5700
            2   C8x C    16.1700  -30.1700
            3   C8x C    17.3600  -29.4700
            4   C8x C    18.6200  -30.1700
            5   C8y C    18.6200  -31.5700
            6   C8x C    17.3600  -32.2700
            7   C1c C    19.8100  -32.2700
            8   C1b C    21.0000  -31.5700
            9   N1b N    22.1900  -32.2700
            10  C1b C    23.3800  -31.5700
            11  C1b C    24.5700  -32.2700
            12  C8y C    25.7600  -31.5700
            13  C8x C    25.7600  -30.1700
            14  C8x C    27.0200  -29.4700
            15  C8y C    28.2100  -30.1700
            16  C8x C    28.2100  -31.5700
            17  C8x C    27.0200  -32.2700
            18  N1b N    29.4000  -29.4700
            19  C5a C    30.5900  -30.1700
            20  O5a O    30.5900  -31.5700
            21  O1a O    19.8100  -33.6700
            22  C1b C    31.8053  -29.4749
            23  C8y C    32.9937  -30.1677
            24  C8x C    33.4144  -31.4976
            25  S2x S    34.8140  -31.5091
            26  C8y C    35.2575  -30.1815
            27  N5x N    34.1319  -29.3495
            28  N1a N    36.6163  -29.7524
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22    7  21 1 #Down
            23   19  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   23  27 1
            30   26  28 1
///
ENTRY       D09537                      Drug
NAME        Favipiravir (JAN/USAN/INN);
            Avigan (TN)
  ABBR      FPV
FORMULA     C5H4FN3O2
EXACT_MASS  157.0288
MOL_WEIGHT  157.1026
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
            Metabolizing enzyme substrate
             DG02953  AOX1 substrate
             DG02975  XDH substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
             DG02952  AOX1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AX27
            Product: D09537<JP>
EFFICACY    Antiviral, RNA polymerase inhibitor
COMMENT     Treatment of viral infection (broad-spectrum of anti-RNA virus activities)
TARGET      Influenza A virus RNA-directed RNA polymerase [KO:K19389]
METABOLISM  Enzyme: AOX1 [HSA:316]; XDH [HSA:7498]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
            Enzyme inhibition: AOX1 [HSA:316]
DBLINKS     CAS: 259793-96-9
            PubChem: 96026217
            ChEBI: 134722
            LigandBox: D09537
ATOM        11
            1   C8x C    17.8500  -21.4200
            2   C8y C    17.8500  -20.0200
            3   N5x N    19.0400  -19.3200
            4   C8y C    20.3000  -20.0200
            5   C8y C    20.3000  -21.4200
            6   N5x N    19.0400  -22.1200
            7   X   F    16.6600  -19.3200
            8   O1a O    21.4900  -22.1200
            9   C5a C    21.4900  -19.3200
            10  N1a N    22.6800  -20.0200
            11  O5a O    21.4900  -17.9200
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 2
///
ENTRY       D09539                      Drug
NAME        Gabapentin enacarbil (JAN/USAN/INN);
            Horizant (TN)
FORMULA     C16H27NO6
EXACT_MASS  329.1838
MOL_WEIGHT  329.3887
CLASS       Neuropsychiatric agent
             DG01574  Calcium channel alpha-2 delta blocker
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
REMARK      Therapeutic category: 1190
            ATC code: N03AX12
            Chemical structure group: DG01245
            Product (DG01245): D00332<JP/US> D09539<JP/US>
EFFICACY    Anticonvulsant
  DISEASE   Restless legs syndrome [DS:H01597]
            Postherpetic neuralgia [DS:H01624]
COMMENT     Active form of prodrug: Gabapentin [DR:D00332]
TARGET      CACNA2D [HSA:781 9254 55799 93589] [KO:K04858 K04859 K04860 K04861]
            SLC6A1 (GAT1) [HSA:6529] [KO:K05034]
INTERACTION  
DBLINKS     PubChem: 96026219
            LigandBox: D09539
ATOM        23
            1   C1x C    17.3600  -19.4600
            2   C1x C    17.3600  -20.8600
            3   C1z C    18.5500  -21.5600
            4   C1x C    19.8100  -20.8600
            5   C1x C    19.8100  -19.4600
            6   C1x C    18.5500  -18.7600
            7   N1b N    16.1700  -21.5600
            8   C1b C    17.3600  -22.2600
            9   C1b C    19.7400  -22.2600
            10  C6a C    20.9300  -21.5600
            11  O6a O    20.9300  -20.1600
            12  O6a O    22.1453  -22.2551
            13  C7a C    14.9576  -22.2600
            14  O7a O    13.7451  -21.5600
            15  C1c C    12.5327  -22.2600
            16  O7a O    11.3203  -21.5600
            17  C7a C    10.1078  -22.2600
            18  C1c C     8.8954  -21.5600
            19  C1a C     7.6830  -22.2600
            20  O6a O    14.9576  -23.6598
            21  C1a C    12.5327  -23.6600
            22  O6a O    10.1078  -23.6597
            23  C1a C     8.8954  -20.1600
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   3 1
            9     3   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    7  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  20 2
            21   15  21 1
            22   17  22 2
            23   18  23 1
///
ENTRY       D09544                      Drug
NAME        Ozenoxacin (JAN/USAN/INN);
            Xepi (TN)
FORMULA     C21H21N3O3
EXACT_MASS  363.1583
MOL_WEIGHT  363.4097
CLASS       Antibacterial
             DG01550  Quinolone
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2639
            ATC code: D06AX14
            Product: D09544<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Quinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 245765-41-7
            PubChem: 96026224
            LigandBox: D09544
ATOM        27
            1   C8y C    27.6985  -22.8924
            2   C8y C    27.6985  -21.5006
            3   C8y C    28.8815  -20.8047
            4   C8y C    30.1341  -21.5006
            5   C8x C    30.1341  -22.8924
            6   N4y N    28.8815  -23.5883
            7   C8y C    26.5155  -23.5883
            8   C8y C    25.2629  -22.8924
            9   C8x C    25.2629  -21.5006
            10  C8x C    26.5155  -20.8047
            11  O5x O    28.8815  -19.4129
            12  C1y C    28.8815  -24.9800
            13  C1x C    29.5774  -26.2326
            14  C1x C    28.1856  -26.2326
            15  C6a C    31.3171  -20.8047
            16  O6a O    32.5697  -21.5006
            17  O6a O    31.3171  -19.4129
            18  C1a C    26.5155  -24.9800
            19  C8y C    24.0799  -23.5883
            20  C8x C    24.0799  -24.9800
            21  N5x N    22.8969  -25.6759
            22  C8y C    21.6443  -24.9800
            23  C8y C    21.6443  -23.5883
            24  C8x C    22.8273  -22.8924
            25  N1b N    20.4613  -25.6759
            26  C1a C    19.2087  -25.0496
            27  C1a C    20.3917  -22.8924
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    3  11 2
            13    6  12 1
            14   12  13 1
            15   13  14 1
            16   14  12 1
            17    4  15 1
            18   15  16 1
            19   15  17 2
            20    7  18 1
            21    8  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   23  27 1
///
ENTRY       D09546                      Drug
NAME        Edoxaban tosilate hydrate (JAN);
            Edoxaban tosylate monohydrate;
            Lixiana (TN);
            Savaysa (TN)
FORMULA     C24H30ClN7O4S. C7H8O3S. H2O
EXACT_MASS  737.2068
MOL_WEIGHT  738.2744
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 3339
            ATC code: B01AF03
            Chemical structure group: DG01398
            Product (DG01398): D09546<JP/US>
EFFICACY    Antithrombotic, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 1229194-11-9
            PubChem: 96026226
            ChEBI: 85974
            LigandBox: D09546
ATOM        49
            1   C1x C    21.8561  -21.8613
            2   C1y C    21.8561  -23.2674
            3   C1y C    23.0738  -23.9705
            4   C1x C    24.2916  -23.2674
            5   C1x C    24.2916  -21.8613
            6   C1y C    23.0738  -21.1583
            7   C5a C    23.0738  -19.7524
            8   O5a O    21.8393  -19.0394
            9   N1c N    24.2746  -19.0590
            10  C1a C    25.4670  -19.7473
            11  C1a C    24.2748  -17.6433
            12  N1b N    23.0738  -25.3764
            13  C5a C    24.2746  -26.0698
            14  C5a C    25.4670  -25.3814
            15  O5a O    24.2748  -27.4855
            16  N1b N    26.6636  -26.0724
            17  O5a O    25.4671  -23.9707
            18  C8y C    27.8581  -25.3827
            19  N5x N    29.0536  -26.0730
            20  C8x C    30.2714  -25.3701
            21  C8y C    30.2715  -23.9640
            22  C8x C    29.0760  -23.2737
            23  C8x C    27.8582  -23.9766
            24  X   Cl   31.5022  -23.2534
            25  N1b N    20.6384  -23.9705
            26  C5a C    19.4377  -23.2771
            27  C8y C    18.2451  -23.9656
            28  O5a O    19.4376  -21.8616
            29  N5x N    16.9838  -23.4037
            30  C8y C    16.0597  -24.4299
            31  C8y C    16.7499  -25.6259
            32  S2x S    18.1007  -25.3388
            33  C1x C    14.6535  -24.4297
            34  C1x C    13.9503  -25.6474
            35  N1y N    14.6407  -26.8434
            36  C1x C    16.0468  -26.8435
            37  C1a C    13.9271  -28.0795
            38  C8x C    35.0736  -23.9002
            39  C8x C    35.0736  -25.3063
            40  C8y C    36.2912  -26.0093
            41  C8x C    37.5090  -25.3063
            42  C8x C    37.5090  -23.9002
            43  C8y C    36.2912  -23.1971
            44  C1a C    36.2912  -27.4153
            45  S4a S    36.2912  -21.7912
            46  O1d O    37.6974  -21.7912
            47  O1d O    34.8851  -21.7912
            48  O1d O    36.2912  -20.3851
            49  O0  O    36.6906  -17.5727
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1 #Down
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   14  17 2
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26    2  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   27  32 1
            35   30  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   31  36 1
            40   35  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   40  44 1
            48   43  45 1
            49   45  46 2
            50   45  47 2
            51   45  48 1
///
ENTRY       D09547                      Drug
NAME        Laninamivir octanoate hydrate (JAN)
  ABBR      LO
FORMULA     C21H36N4O8. H2O
EXACT_MASS  490.2639
MOL_WEIGHT  490.5478
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
              DG02842  Neuraminidase inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AH04
            Chemical structure group: DG01201
            Product (DG01201): D09547<JP>
EFFICACY    Antiviral, Neuraminidase inhibitor
TARGET      Influenza A/B virus neuraminidase [KO:K19392]
DBLINKS     PubChem: 96026227
            LigandBox: D09547
ATOM        34
            1   O0  O    34.1600  -29.8900
            2   C2x C    22.0500  -31.8500
            3   C1y C    22.0500  -33.2500
            4   C1y C    23.2400  -33.9500
            5   C1y C    24.5000  -33.2500
            6   O2x O    24.5000  -31.8500
            7   C2y C    23.2400  -31.1500
            8   C6a C    23.2400  -29.7500
            9   O6a O    22.0500  -29.0500
            10  O6a O    24.4300  -29.0500
            11  N1b N    20.8600  -33.9500
            12  C2c C    19.6700  -33.2500
            13  N1a N    18.4800  -33.9500
            14  N2a N    19.6700  -31.8500
            15  N1b N    23.2400  -35.7700
            16  C5a C    21.9800  -36.4700
            17  O5a O    20.7900  -35.7000
            18  C1a C    21.9800  -37.8700
            19  C1c C    25.6900  -33.9500
            20  C1c C    26.9500  -33.2500
            21  C1b C    28.1400  -34.0200
            22  O2a O    25.6900  -35.3500
            23  C1a C    26.8800  -36.0500
            24  O1a O    26.9500  -31.8500
            25  O7a O    29.3300  -33.3200
            26  C7a C    30.5481  -34.0101
            27  C1b C    31.7295  -33.3150
            28  O6a O    30.4898  -35.4194
            29  C1b C    32.9349  -33.9980
            30  C1b C    34.1061  -33.3091
            31  C1b C    35.3165  -33.9951
            32  C1b C    36.5366  -33.2771
            33  C1b C    37.7457  -33.9616
            34  C1a C    38.9454  -33.2552
BOND        33
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    3  11 1 #Up
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    4  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18    5  19 1
            19   19  20 1
            20   20  21 1
            21   19  22 1 #Up
            22   22  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
///
ENTRY       D09548            Crude     Drug
NAME        Osmorhiza rhizome (Non-JPS);
            Osmorhizae rhizoma
SOURCE      Osmorhiza aristata [TAX:49558]
EFFICACY    Pharmaceutic aid
COMMENT     Apiaceae (carrot family) Osmorhiza aristata rhizome; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 124490303
///
ENTRY       D09549            Crude     Drug
NAME        Senna pods (Non-JPS);
            Powdered senna pods (Non-JPS);
            Senna fruit;
            Sennae fructus;
            Sennae pructus pulveratus
SOURCE      Cassia angustifolia [TAX:72402], Cassia acutifolia [TAX:72402]
EFFICACY    Laxative
COMMENT     Fabaceae (pea family) Cassia angustifolia, Cassia acutifolia fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 124490304
///
ENTRY       D09550            Crude     Drug
NAME        Angelica pubescens root (Non-JPS);
            Angelicae pubescentis radix
SOURCE      Angelica pubescens [TAX:312530], Angelica biserrata [TAX:357970]
REMARK      Therapeutic category: 5100
            Product: D09550<JP>
EFFICACY    Analgesic
COMMENT     Araliaceae (ginseng family) Angelica pubescens or Angelica biserrata root; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 124490305
///
ENTRY       D09563            Crude     Drug
NAME        Loess;
            Terra flava usta
EFFICACY    Anti-emetic, Hemostatic
COMMENT     Burnt soil furnace made by loess
///
ENTRY       D09564            Crude     Drug
NAME        Dryobalanops aromatica resin
SOURCE      Dryobalanops aromatica [TAX:64575]
EFFICACY    Analgesic
COMMENT     Dipterocarpoidae Dryobalanops aromatica resin (dried)
///
ENTRY       D09566                      Drug
NAME        Linagliptin (JAN/USAN/INN);
            Tradjenta (TN)
FORMULA     C25H28N8O2
EXACT_MASS  472.2335
MOL_WEIGHT  472.5422
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BH05
            Product: D09566<JP/US>
            Product (mixture): D10264<US> D10588<JP/US> D11856<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 668270-12-0
            PubChem: 124490306
            ChEBI: 68610
            PDB-CCD: 356
            LigandBox: D09566
ATOM        35
            1   C8x C    15.6073  -25.1957
            2   C8x C    15.6073  -26.5954
            3   C8x C    16.7971  -27.2953
            4   C8y C    18.1269  -26.5954
            5   C8y C    18.1269  -25.1957
            6   C8x C    16.7971  -24.4958
            7   C8y C    19.3167  -27.2953
            8   N5x N    20.5065  -26.5954
            9   C8y C    20.5065  -25.1957
            10  N5x N    19.3167  -24.4958
            11  C1a C    19.3167  -28.6950
            12  C1b C    21.6963  -24.4958
            13  N4y N    22.8860  -25.1957
            14  C8y C    22.8860  -26.5954
            15  N4y N    24.1458  -27.2953
            16  C8y C    25.3356  -26.5954
            17  C8y C    25.3356  -25.1957
            18  C8y C    24.1458  -24.4958
            19  O5x O    24.1458  -23.0960
            20  O5x O    21.6963  -27.2953
            21  C1a C    24.1458  -28.6950
            22  N5x N    26.6654  -27.0153
            23  C8y C    27.5053  -25.8955
            24  N4y N    26.6654  -24.7757
            25  N1y N    28.9050  -25.8955
            26  C1x C    29.6049  -27.0853
            27  C1y C    31.0046  -27.0853
            28  C1x C    31.7045  -25.8955
            29  C1x C    31.0046  -24.7057
            30  C1x C    29.6049  -24.7057
            31  N1a N    31.7045  -28.3451
            32  C1b C    27.3653  -23.5859
            33  C3b C    28.7650  -23.5859
            34  C3b C    30.1648  -23.5859
            35  C1a C    31.5646  -23.5859
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   14  20 2
            23   15  21 1
            24   16  22 1
            25   22  23 2
            26   23  24 1
            27   17  24 1
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   27  31 1 #Up
            36   32  33 1
            37   32  24 1
            38   33  34 3
            39   34  35 1
///
ENTRY       D09567                      Drug
NAME        Ulipristal (USAN/INN)
FORMULA     C28H35NO3
EXACT_MASS  433.2617
MOL_WEIGHT  433.5824
REMARK      ATC code: G03AD02 G03XB02
            Chemical structure group: DG00459
            Product (DG00459): D09687<US>
EFFICACY    Contraceptive, Progesterone receptor agonist/antagonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 159811-51-5
            PubChem: 124490307
            ChEBI: 177631
            LigandBox: D09567
ATOM        32
            1   C1y C    19.2433  -16.1928
            2   C2y C    19.2433  -17.5667
            3   C1y C    20.4332  -18.2537
            4   C1y C    21.6231  -17.5667
            5   C1z C    21.6231  -16.1928
            6   C1x C    20.4332  -15.5058
            7   C2y C    18.0535  -18.2537
            8   C2y C    18.0535  -19.6276
            9   C1x C    19.2433  -20.3146
            10  C1x C    20.4332  -19.6276
            11  C1x C    16.8636  -17.5667
            12  C1x C    15.6738  -18.2537
            13  C5x C    15.6738  -19.6276
            14  C2x C    16.8636  -20.3146
            15  O5x O    14.4819  -20.3158
            16  C1x C    24.0027  -17.5667
            17  C1x C    24.0027  -16.1928
            18  C1z C    22.8129  -15.5058
            19  C8y C    18.0535  -15.5058
            20  C8x C    18.0535  -14.1321
            21  C8x C    16.8636  -13.4451
            22  C8y C    15.6738  -14.1321
            23  C8x C    15.6738  -15.5058
            24  C8x C    16.8636  -16.1928
            25  C1a C    21.6231  -14.8189
            26  C5a C    22.8129  -14.1319
            27  C1a C    24.0048  -13.4438
            28  O5a O    21.6251  -13.4461
            29  O1a O    24.0027  -14.8189
            30  N1c N    14.4818  -13.4440
            31  C1a C    13.3078  -14.1220
            32  C1a C    14.4818  -12.0712
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 2
            17   13  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21    5  18 1
            22    1  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   19  24 1
            29    5  25 1 #Up
            30   18  26 1 #Up
            31   26  27 1
            32   26  28 2
            33   18  29 1 #Down
            34   22  30 1
            35   30  31 1
            36   30  32 1
///
ENTRY       D09568                      Drug
NAME        Naproxcinod (USAN/INN)
FORMULA     C18H21NO6
EXACT_MASS  347.1369
MOL_WEIGHT  347.3624
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: M01AE18
EFFICACY    Anti-inflammatory
COMMENT     Propionic acid derivative
            Osteoarthritis
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 163133-43-5
            PubChem: 124490308
            ChEBI: 76254
            LigandBox: D09568
ATOM        25
            1   C8x C    13.1600  -24.7100
            2   C8y C    13.1600  -26.1100
            3   C8x C    14.3724  -26.8100
            4   C8y C    15.5849  -26.1100
            5   C8y C    15.5849  -24.7100
            6   C8x C    14.3724  -24.0100
            7   C8x C    16.7973  -26.8100
            8   C8x C    18.0097  -26.1100
            9   C8y C    18.0097  -24.7100
            10  C8x C    16.7973  -24.0100
            11  C1c C    19.2073  -24.0185
            12  C7a C    20.3956  -24.7045
            13  O7a O    21.5864  -24.0169
            14  O6a O    20.3957  -26.1098
            15  C1b C    22.7760  -24.7037
            16  C1b C    23.9661  -24.0165
            17  C1b C    25.1562  -24.7035
            18  C1b C    26.3461  -24.0163
            19  O2a O    27.5362  -24.7035
            20  N2b N    28.7261  -24.0163
            21  O3a O    29.9162  -24.7034
            22  O3a O    28.7261  -22.6102
            23  C1a C    19.2073  -22.6185
            24  O2a O    11.9476  -26.8100
            25  C1a C    10.7521  -26.1196
BOND        26
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   20  22 2
            24   11  23 1 #Down
            25    2  24 1
            26   24  25 1
///
ENTRY       D09569                      Drug
NAME        Ezogabine (USAN);
            Retigabine (INN);
            Potiga (TN)
FORMULA     C16H18FN3O2
EXACT_MASS  303.1383
MOL_WEIGHT  303.3314
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02037  GABA mimetic antiepileptic
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02866  SLC22A8 inhibitor
REMARK      Same as: C13826
            ATC code: N03AX21
EFFICACY    Antiepileptic
COMMENT     Adjunctive therapy for partial onset seizures
TARGET      KCNQ [HSA:3784 3785 3786 9132 56479] [KO:K04926 K04927 K04928 K04929 K04930]
INTERACTION Transporter inhibition: SLC22A8 [HSA:9376], ABCB1 [HSA:5243]
DBLINKS     CAS: 150812-12-7
            PubChem: 124490309
            ChEBI: 68584
            PDB-CCD: FBX
            LigandBox: D09569
ATOM        22
            1   C8x C    17.0100  -26.2500
            2   C8y C    17.0100  -27.6500
            3   C8x C    18.2700  -28.3500
            4   C8x C    19.4600  -27.6500
            5   C8y C    19.4600  -26.2500
            6   C8x C    18.2700  -25.5500
            7   C1b C    20.6500  -25.5500
            8   N1b N    21.9100  -26.2500
            9   C8y C    23.1000  -25.5500
            10  C8x C    24.2900  -26.2500
            11  C8y C    25.5500  -25.5500
            12  C8y C    25.5500  -24.1500
            13  C8x C    24.2900  -23.4500
            14  C8x C    23.1000  -24.1500
            15  N1b N    26.7400  -23.4500
            16  C7a C    27.9300  -24.1500
            17  O7a O    29.1900  -23.4500
            18  C1b C    30.3800  -24.1500
            19  C1a C    31.5700  -23.4500
            20  O6a O    27.9300  -25.5500
            21  N1a N    26.7400  -26.2500
            22  X   F    15.8200  -28.3500
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   11  21 1
            23    2  22 1
///
ENTRY       D09570                      Drug
NAME        Bilastine (JAN/INN);
            Bilanoa (TN)
FORMULA     C28H37N3O3
EXACT_MASS  463.2835
MOL_WEIGHT  463.6117
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Therapeutic category: 4490
            ATC code: R06AX29 S01GX13
            Product: D09570<JP>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 202189-78-4
            PubChem: 124490310
            LigandBox: D09570
ATOM        34
            1   C8x C     7.4200  -23.8700
            2   C8x C     7.4200  -25.2700
            3   C8x C     8.6324  -25.9700
            4   C8y C     9.8449  -25.2700
            5   C8y C     9.8449  -23.8700
            6   C8x C     8.6324  -23.1700
            7   N5x N    11.1764  -25.7026
            8   C8y C    11.9993  -24.5700
            9   N4y N    11.1764  -23.4374
            10  C1y C    13.3700  -24.5700
            11  C1x C    14.0700  -25.7824
            12  C1x C    15.4700  -25.7824
            13  N1y N    16.1700  -24.5700
            14  C1x C    15.4700  -23.3576
            15  C1x C    14.0700  -23.3576
            16  C1b C    17.5700  -24.5700
            17  C1b C    18.2700  -23.3576
            18  C8y C    19.6698  -23.3576
            19  C8x C    20.3797  -24.5868
            20  C8x C    21.7797  -24.5866
            21  C8y C    22.4796  -23.3741
            22  C8x C    21.7697  -22.1449
            23  C8x C    20.3697  -22.1451
            24  C1d C    23.8700  -23.3740
            25  C6a C    24.5727  -24.5909
            26  C1a C    24.5673  -22.1660
            27  O6a O    25.9698  -24.5907
            28  O6a O    23.8811  -25.7888
            29  C1a C    25.2700  -23.3740
            30  C1b C    11.1764  -22.0374
            31  C1b C    12.4008  -21.3302
            32  O2a O    13.6137  -22.0302
            33  C1b C    14.7922  -21.3495
            34  C1a C    15.9882  -22.0400
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   24  26 1
            30   25  27 1
            31   25  28 2
            32   24  29 1
            33    9  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D09571                      Drug
NAME        Onapristone (INN)
FORMULA     C29H39NO3
EXACT_MASS  449.293
MOL_WEIGHT  449.6249
CLASS       Hormonal agent
             DG01667  Progesterone receptor antagonist
EFFICACY    Antineoplastic, Progesterone receptor antagonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 96346-61-1
            PubChem: 124490311
            LigandBox: D09571
ATOM        33
            1   C1y C    21.5632  -22.9290
            2   C2y C    21.5632  -24.3073
            3   C1y C    22.7347  -24.9964
            4   C1y C    23.9752  -24.3073
            5   C1z C    23.9752  -22.9290
            6   C1x C    22.7347  -22.2398
            7   C1x C    26.3183  -24.3073
            8   C1x C    26.3183  -22.9290
            9   C1z C    25.1468  -22.2398
            10  C2y C    20.3917  -24.9964
            11  C2y C    20.3917  -26.3747
            12  C1x C    21.5632  -27.0639
            13  C1x C    22.7347  -26.3747
            14  C1x C    19.1512  -24.3073
            15  C1x C    17.9796  -24.9964
            16  C5x C    17.9796  -26.3747
            17  C2x C    19.1512  -27.0639
            18  C8y C    20.3917  -22.2398
            19  C8x C    20.3917  -20.8616
            20  C8x C    19.1512  -20.1724
            21  C8y C    17.9796  -20.8616
            22  C8x C    17.9796  -22.2398
            23  C8x C    19.1512  -22.9290
            24  N1c N    16.8081  -20.1724
            25  C1a C    15.6365  -20.8616
            26  C1a C    16.8081  -18.7941
            27  O5x O    16.8081  -27.0639
            28  C1a C    23.9752  -21.5507
            29  O1a O    25.1468  -20.8616
            30  C1b C    26.3183  -21.5507
            31  C1b C    27.4898  -22.2398
            32  C1b C    28.6614  -21.5507
            33  O1a O    29.8329  -22.2398
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    2  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    3  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 2
            21    1  18 1 #Up
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   21  24 1
            29   24  25 1
            30   24  26 1
            31   16  27 2
            32    5  28 1 #Down
            33    9  29 1 #Down
            34   30  31 1
            35    9  30 1 #Up
            36   31  32 1
            37   32  33 1
///
ENTRY       D09572                      Drug
NAME        Riociguat (JAN/USAN/INN);
            Adempas (TN)
FORMULA     C20H19FN8O2
EXACT_MASS  422.1615
MOL_WEIGHT  422.4157
CLASS       Cardiovascular agent
             DG03006  Guanylate cyclase activator
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG02918  CYP2C8 substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 2190
            ATC code: C02KX05
            Product: D09572<JP/US>
EFFICACY    Vasodilator, Guanylate cyclase activator
  DISEASE   Chronic-thromboembolic pulmonary hypertension [DS:H01622]
            Pulmonary arterial hypertension [DS:H01621]
TARGET      GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP2C8 [HSA:1558], CYP2J2 [HSA:1573], CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 625115-55-1
            PubChem: 124490312
            ChEBI: 76018
            PDB-CCD: GZO
            LigandBox: D09572
ATOM        31
            1   N5x N    13.4400  -16.3800
            2   C8y C    13.4400  -17.7800
            3   N5x N    14.6300  -18.4800
            4   C8y C    15.8900  -17.7800
            5   C8y C    15.8900  -16.3800
            6   C8y C    14.6300  -15.6800
            7   N1a N    14.6300  -14.2800
            8   N1c N    17.0800  -15.6800
            9   N1a N    17.0800  -18.4800
            10  C7a C    18.2700  -16.3800
            11  O7a O    19.4600  -15.6800
            12  O6a O    18.2700  -17.7800
            13  C1a C    20.6500  -16.3800
            14  C1a C    17.0800  -14.2800
            15  C8y C    12.2500  -18.4800
            16  N4y N    10.0100  -18.5500
            17  C8y C    10.4300  -19.8100
            18  C8y C    11.8300  -19.8100
            19  N5x N    11.1300  -17.6400
            20  N5x N     9.8000  -21.0700
            21  C8x C    10.5000  -22.2600
            22  C8x C    11.9000  -22.2600
            23  C8x C    12.6000  -21.0000
            24  C1b C     8.8200  -17.8500
            25  C8y C     7.6300  -18.5500
            26  C8x C     6.4400  -17.8500
            27  C8x C     5.1800  -18.5500
            28  C8x C     5.1800  -19.9500
            29  C8x C     6.3700  -20.6500
            30  C8y C     7.6300  -19.9500
            31  X   F     8.8200  -20.6500
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14    8  14 1
            15    2  15 1
            16   16  17 1
            17   17  18 2
            18   18  15 1
            19   15  19 2
            20   16  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  16 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
            34   30  31 1
///
ENTRY       D09573                      Drug
NAME        Eritoran sodium (JAN)
FORMULA     C66H126N2O19P2. xNa
REMARK      Chemical structure group: DG01426
EFFICACY    Anti-inflammatory, Toll-like receptor antagonist
COMMENT     See Eritoran tetrasodium [DR:D04043]
TARGET      TLR4 (CD284) [HSA:7099] [KO:K10160]
DBLINKS     PubChem: 124490313
            LigandBox: D09573
ATOM        90
            1   C1y C    16.1000  -29.2600
            2   C1y C    16.1000  -30.6600
            3   C1y C    17.2900  -31.3600
            4   C1y C    18.5500  -30.6600
            5   C1y C    18.5500  -29.2600
            6   O2x O    17.2900  -28.5600
            7   C1b C    14.9100  -28.5600
            8   O2a O    14.9100  -27.1600
            9   C1a C    13.7200  -26.4600
            10  O2b O    14.9100  -31.3600
            11  P1b P    13.7200  -30.6600
            12  O1c O    12.4600  -29.9600
            13  O1c O    14.4200  -29.4700
            14  O1c O    13.0200  -31.8500
            15  O2a O    17.2900  -32.7600
            16  C1b C    16.1000  -33.4600
            17  C1b C    14.9100  -32.7600
            18  C1c C    13.7200  -33.4600
            19  C1b C    12.5300  -32.7600
            20  C1b C    11.3400  -33.4600
            21  O2a O    13.7200  -34.8600
            22  C1a C    12.5300  -35.5600
            23  C1b C    10.1500  -32.7600
            24  C1b C     8.9600  -33.4600
            25  C1b C     7.7700  -32.7600
            26  C1b C     6.5800  -33.4600
            27  C1a C     5.3900  -32.7600
            28  N1b N    19.7400  -31.3600
            29  C5a C    19.7400  -32.7600
            30  O5a O    18.5500  -33.4600
            31  C1b C    20.9300  -33.4600
            32  C1b C    22.1200  -32.7600
            33  C1b C    23.3100  -33.4600
            34  C1b C    24.5000  -32.7600
            35  C1b C    25.6900  -33.4600
            36  C1b C    26.8800  -32.7600
            37  C1b C    28.0700  -33.4600
            38  C1b C    29.2600  -32.7600
            39  C1b C    30.4500  -33.4600
            40  C2b C    31.6400  -32.7600
            41  C2b C    33.0400  -32.7600
            42  C1b C    34.2300  -33.4600
            43  C1b C    35.4200  -32.7600
            44  C1b C    36.6100  -33.4600
            45  C1b C    37.8000  -32.7600
            46  C1b C    38.9900  -33.4600
            47  C1a C    40.1800  -32.7600
            48  O2a O    19.7400  -28.5600
            49  C1b C    21.0000  -29.2600
            50  C1y C    22.1900  -28.4900
            51  C1y C    23.3800  -29.1900
            52  C1y C    24.5700  -28.4900
            53  C1y C    24.5700  -27.0900
            54  C1y C    23.3800  -26.3900
            55  O2x O    22.1900  -27.0900
            56  O2b O    23.3800  -24.9900
            57  P1b P    22.1900  -24.2900
            58  O1c O    20.9300  -23.5900
            59  O1c O    22.8900  -23.1000
            60  O1c O    21.4900  -25.5500
            61  N1b N    25.7600  -26.3900
            62  C5a C    26.9500  -27.0900
            63  C1b C    28.1400  -26.3900
            64  C5a C    29.4000  -27.0900
            65  C1b C    30.5900  -26.3200
            66  O5a O    26.9500  -28.4900
            67  O5a O    29.4000  -28.4900
            68  C1b C    32.9700  -26.3200
            69  C1b C    34.1600  -27.0200
            70  C1b C    35.3500  -26.3200
            71  C1b C    36.5400  -27.0200
            72  C1b C    37.7300  -26.3200
            73  C1b C    38.9200  -27.0200
            74  C1b C    40.1100  -26.3200
            75  C1b C    41.3000  -27.0200
            76  C1b C    31.7800  -27.0200
            77  C1a C    42.4900  -26.3200
            78  O2a O    25.7853  -29.1851
            79  C1b C    25.7853  -30.5851
            80  C1b C    26.9807  -31.2754
            81  C1b C    28.1639  -30.5925
            82  C1b C    29.3572  -31.2817
            83  C1b C    30.5457  -30.5957
            84  C1b C    31.7363  -31.2833
            85  C1b C    32.9262  -30.5965
            86  C1b C    34.1160  -31.2838
            87  C1b C    35.3063  -30.5967
            88  C1a C    36.4960  -31.2839
            89  O1a O    23.3800  -30.5900
            90  Z   Na   44.0300  -30.7300
BOND        90
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    2  10 1 #Down
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   11  14 1
            15    3  15 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Down
            22   21  22 1
            23   20  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28    4  28 1 #Down
            29   28  29 1
            30   29  30 2
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48    5  48 1 #Up
            49   48  49 1
            50   50  49 1 #Up
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   50  55 1
            57   54  56 1 #Down
            58   56  57 1
            59   57  58 1
            60   57  59 2
            61   57  60 1
            62   53  61 1 #Down
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   64  67 2
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   68  76 1
            77   76  65 1
            78   75  77 1
            79   52  78 1 #Up
            80   78  79 1
            81   79  80 1
            82   80  81 1
            83   81  82 1
            84   82  83 1
            85   83  84 1
            86   84  85 1
            87   85  86 1
            88   86  87 1
            89   87  88 1
            90   51  89 1 #Down
BRACKET     1    43.3300  -31.2200   43.3300  -29.9600
            1    45.2900  -29.9600   45.2900  -31.2200
            1  x
  ORIGINAL  1   90
  REPEAT    1 
///
ENTRY       D09574                      Drug
NAME        Aflibercept (USAN/INN);
            Aflibercept (genetical recombination) (JAN);
            Ziv-aflibercept;
            Eylea (TN);
            Zaltrap (TN)
FORMULA     C4318H6788N1164O1304S32
EXACT_MASS  96837.1694
MOL_WEIGHT  96897.1957
SEQUENCE    SDTGRPFVEM YSEIPEIIHM TEGRELVIPC RVTSPNITVT LKKFPLDTLI PDGKRIIWDS
            RKGFIISNAT YKEIGLLTCE ATVNGHLYKT NYLTHRQTNT IIDVVLSPSH GIELSVGEKL
            VLNCTARTEL NVGIDFNWEY PSSKHQHKKL VNRDLKTQSG SEMKKFLSTL TIDGVTRSDQ
            GLYTCAASSG LMTKKNSTFV RVHEKDKTHT CPPCPAPELL GGPSVFLFPP KPKDTLMISR
            TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN
            GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TCLVKGFYPS
            DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC SVMHEALHNH
            YTQKSLSLSP G
            (Disulfide bridge: 30-79, 124-185, 246-306, 352-410, 211-211', 214-214')
  TYPE      Peptide
REMARK      Therapeutic category: 1319
            ATC code: L01XX44 S01LA05
            Product: D09574<JP/US>
EFFICACY    Angiogenesis inhibitor
  DISEASE   Age-related macular degeneration [DS:H00821]
            Macular edema [DS:H01651]
            Diabetic macular edema [DS:H01651]
            Diabetic retinopathy [DS:H01457]
            Colorectal cancer [DS:H00020]
COMMENT     fusion protein
            VEGF-Trap
            Inhibitor of aberrant angiogenesis-vascular leak and inflammation, angiogenesis inhibitor for treatment of cancer
TARGET      VEGFA [HSA:7422] [KO:K05448]
            VEGFB [HSA:7423] [KO:K16858]
            PGF [HSA:5228] [KO:K16859]
INTERACTION  
DBLINKS     CAS: 862111-32-8
            PubChem: 124490314
///
ENTRY       D09575                      Drug
NAME        Ibalizumab (USAN/INN);
            Ibalizumab-uiyk;
            Trogarzo (TN)
  ABBR      IBA
SEQUENCE    (Heavy chain)
            QVQLQQSGPE VVKPGASVKM SCKASGYTFT SYVIHWVRQK PGQGLDWIGY INPYNDGTDY
            DEKFKGKATL TSDTSTSTAY MELSSLRSED TAVYYCAREK DNYATGAWFA YWGQGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT KTYTCNVDHK PSNTKVDKRV ESKYGPPCPS CPAPEFLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK AKGQPREPQV YTLPPSQEEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ
            EGNVFSCSVM HEALHNHYTQ KSLSLSLGK
            (Light chain)
            DIVMTQSPDS LAVSLGERVT MNCKSSQSLL YSTNQKNYLA WYQQKPGQSP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSVQAEDVA VYYCQQYYSY RTFGGGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
  TYPE      Peptide
REMARK      ATC code: J05AX23
            Product: D09575<US>
EFFICACY    Antiviral, HIV fusion inhibitor, Anti-CD4 antibody
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Monoclonal antibody
            Treatment of HIV/AIDS in HIV-1 infected patients
TARGET      CD4 [HSA:920] [KO:K06454]
DBLINKS     CAS: 680188-33-4
            PubChem: 124490315
///
ENTRY       D09576                      Drug
NAME        Afegostat (USAN/INN)
FORMULA     C6H13NO3
EXACT_MASS  147.0895
MOL_WEIGHT  147.1723
EFFICACY    Hypoglycemic, Enhancer (beta-glucocerebrosidase)
COMMENT     Treatment of Gaucher disease
DBLINKS     CAS: 169105-89-9
            PubChem: 124490316
            PDB-CCD: IFM
            LigandBox: D09576
ATOM        10
            1   C1y C    21.6300  -20.3700
            2   C1y C    21.6300  -21.7700
            3   C1y C    22.8424  -22.4700
            4   C1x C    24.0549  -21.7700
            5   N1x N    24.0549  -20.3700
            6   C1x C    22.8424  -19.6700
            7   C1b C    20.4176  -19.6700
            8   O1a O    19.2221  -20.3604
            9   O1a O    20.4176  -22.4700
            10  O1a O    22.8424  -23.8698
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
///
ENTRY       D09577                      Drug
NAME        Afegostat tartrate (USAN)
FORMULA     C4H6O6. C6H13NO3
EXACT_MASS  297.106
MOL_WEIGHT  297.2592
EFFICACY    Hypoglycemic, Enhancer (beta-glucocerebrosidase)
COMMENT     Treatment of Gaucher disease
DBLINKS     CAS: 919364-56-0
            PubChem: 124490317
            LigandBox: D09577
ATOM        20
            1   C1c C    24.2900  -25.5500
            2   C1c C    23.1000  -26.2500
            3   C6a C    25.5500  -26.2500
            4   O1a O    24.2900  -24.1500
            5   C6a C    21.9100  -25.5500
            6   O1a O    23.1000  -27.6500
            7   O6a O    26.7400  -25.5500
            8   O6a O    25.5500  -27.6500
            9   O6a O    20.6500  -26.2500
            10  O6a O    21.9100  -24.1500
            11  C1y C    15.6100  -24.7800
            12  C1y C    15.6100  -26.1800
            13  C1y C    16.8224  -26.8800
            14  C1x C    18.0349  -26.1800
            15  N1x N    18.0349  -24.7800
            16  C1x C    16.8224  -24.0800
            17  O1a O    16.8224  -28.2798
            18  C1b C    14.3976  -24.0800
            19  O1a O    14.3976  -26.8800
            20  O1a O    13.2021  -24.7704
BOND        19
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 2
            4     5   9 1
            5     5  10 2
            6     1   2 1
            7     1   3 1
            8     1   4 1 #Up
            9     2   5 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   11  16 1
            16   13  17 1 #Up
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   18  20 1
///
ENTRY       D09578                      Drug
NAME        Albumin human, recombinant (NF)
FORMULA     C2936H4624N786O889S41
EXACT_MASS  66428.9331
MOL_WEIGHT  66471.5276
EFFICACY    Blood volume supporter
COMMENT     See Albumin [HSA:213]
DBLINKS     PubChem: 124490318
///
ENTRY       D09579                      Drug
NAME        Arhalofenate (USAN/INN)
FORMULA     C19H17ClF3NO4
EXACT_MASS  415.0798
MOL_WEIGHT  415.7908
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
EFFICACY    Antidiabetic, Uricosuric, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Treatment of type 2 diabetes, Treatment of hyperuricemica in patients with gout
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 24136-23-0
            PubChem: 124490319
            LigandBox: D09579
ATOM        28
            1   C8y C    13.2594  -14.4186
            2   C8x C    13.2594  -15.8226
            3   C8x C    14.4753  -16.5246
            4   C8x C    15.6913  -15.8226
            5   C8y C    15.6913  -14.4186
            6   C8x C    14.4753  -13.7164
            7   O2a O    16.9260  -13.7055
            8   C1c C    18.1347  -14.4032
            9   C7a C    19.3205  -13.7183
            10  O7a O    20.5179  -14.4097
            11  O6a O    19.3205  -12.3126
            12  C8y C    18.1351  -15.8222
            13  C1b C    21.7092  -13.7217
            14  C1b C    22.9038  -14.4114
            15  N1b N    24.0967  -13.7226
            16  C5a C    25.2905  -14.4119
            17  C1a C    26.4839  -13.7228
            18  O5a O    25.2907  -15.8224
            19  C1d C    12.0434  -13.7164
            20  X   F    10.8273  -13.0144
            21  C8x C    16.8956  -16.5387
            22  C8x C    16.8963  -17.9427
            23  C8y C    18.1126  -18.6441
            24  C8x C    19.3522  -17.9277
            25  C8x C    19.3515  -16.5236
            26  X   Cl   18.1132  -20.0349
            27  X   F    12.7432  -12.5044
            28  X   F    11.3436  -14.9286
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1 #Up
            10    9  10 1
            11    9  11 2
            12    8  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19    1  19 1
            20   19  20 1
            21   12  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   12  25 2
            27   23  26 1
            28   19  27 1
            29   19  28 1
///
ENTRY       D09580                      Drug
NAME        Astuprotimut-R (USAN)
FORMULA     C2243H3465N597O686S16
EXACT_MASS  50252.0135
MOL_WEIGHT  50283.1405
EFFICACY    Antineoplastic
COMMENT     Cancer immunotherapeutic
DBLINKS     CAS: 949885-73-8
            PubChem: 124490320
///
ENTRY       D09581                      Drug
NAME        Atagabalin (USAN/INN)
FORMULA     C10H19NO2
EXACT_MASS  185.1416
MOL_WEIGHT  185.2634
EFFICACY    Hypnotic
COMMENT     Treatment of insomnia
DBLINKS     CAS: 223445-75-8
            PubChem: 124490321
            ChEBI: 177397
            LigandBox: D09581
ATOM        13
            1   C1y C    22.4000  -25.2000
            2   C1y C    23.8000  -25.2000
            3   C1x C    24.2200  -23.8700
            4   C1z C    23.1000  -23.0300
            5   C1x C    21.9800  -23.8700
            6   C1a C    21.5600  -26.3200
            7   C1a C    24.6400  -26.3200
            8   C1b C    21.9100  -22.3300
            9   C1b C    24.2900  -22.3300
            10  N1a N    20.7200  -23.0300
            11  C6a C    25.4800  -23.0300
            12  O6a O    26.6700  -22.3300
            13  O6a O    25.4800  -24.4300
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     2   7 1 #Down
            8     8   4 1
            9     4   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   11  13 1
///
ENTRY       D09582                      Drug
NAME        Balapiravir (USAN/INN)
FORMULA     C21H30N6O8
EXACT_MASS  494.2125
MOL_WEIGHT  494.4983
REMARK      Chemical structure group: DG03150
EFFICACY    Antiviral
COMMENT     Treatment of Dengue virus infection
TARGET      HCV NS5B polymerase [KO:K22472]
            Dengue virus RNA-dependent RNA polymerase
DBLINKS     CAS: 690270-29-2
            PubChem: 124490322
            LigandBox: D09582
ATOM        35
            1   C1z C    27.1600  -28.4200
            2   C1y C    27.5800  -29.7500
            3   C1y C    28.9800  -29.7500
            4   C1y C    29.4000  -28.4200
            5   O2x O    28.2800  -27.5800
            6   N4y N    30.5900  -27.7200
            7   C1b C    25.9700  -27.7200
            8   O7a O    30.1700  -30.4500
            9   O7a O    26.3900  -30.4500
            10  C8x C    31.7800  -28.4200
            11  C8x C    33.0400  -27.7200
            12  C8y C    33.0400  -26.3200
            13  N5x N    31.7800  -25.6200
            14  C8y C    30.5900  -26.3200
            15  O5x O    29.4000  -25.6200
            16  N1a N    34.2300  -25.6200
            17  C7a C    30.1700  -31.8500
            18  C7a C    26.3900  -31.8500
            19  O6a O    28.9800  -32.5500
            20  C1c C    31.3600  -32.5500
            21  O6a O    27.5800  -32.5500
            22  C1c C    25.2000  -32.5500
            23  C1a C    32.6200  -31.8500
            24  C1a C    31.3600  -33.9500
            25  C1a C    23.9400  -31.8500
            26  C1a C    25.2000  -33.9500
            27  N0  N    24.7800  -28.4200 #+
            28  N2b N    25.9700  -29.1200
            29  N2a N    23.3800  -29.3300 #-
            30  O7a O    25.9700  -26.3200
            31  C7a C    24.7576  -25.6200
            32  C1c C    23.5621  -26.3104
            33  O6a O    24.7575  -24.2202
            34  C1a C    22.3747  -25.6249
            35  C1a C    23.5620  -27.7197
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     1   7 1 #Up
            8     3   8 1 #Down
            9     2   9 1 #Down
            10    6  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    6  14 1
            16   14  15 2
            17   12  16 1
            18    8  17 1
            19    9  18 1
            20   17  19 2
            21   17  20 1
            22   18  21 2
            23   18  22 1
            24   20  23 1
            25   20  24 1
            26   22  25 1
            27   22  26 1
            28   27  28 2
            29    1  28 1 #Down
            30   27  29 2
            31    7  30 1
            32   30  31 1
            33   31  32 1
            34   31  33 2
            35   32  34 1
            36   32  35 1
///
ENTRY       D09583                      Drug
NAME        Balapiravir hydrochloride (USAN)
FORMULA     C21H30N6O8. HCl
EXACT_MASS  530.1892
MOL_WEIGHT  530.9592
REMARK      Chemical structure group: DG03150
EFFICACY    Antiviral
COMMENT     Treatment of Dengue virus infection
TARGET      HCV NS5B polymerase [KO:K22472]
            Dengue virus RNA-dependent RNA polymerase
DBLINKS     CAS: 690270-65-6
            PubChem: 124490323
            LigandBox: D09583
ATOM        36
            1   X   Cl   31.7219  -23.6137
            2   C1z C    22.6800  -21.9100
            3   C1y C    23.1000  -23.2400
            4   C1y C    24.5000  -23.2400
            5   C1y C    24.9200  -21.9100
            6   O2x O    23.8000  -21.0700
            7   N4y N    26.1100  -21.2100
            8   C1b C    21.4900  -21.2100
            9   O7a O    25.6900  -23.9400
            10  O7a O    21.9100  -23.9400
            11  C8x C    27.3000  -21.9100
            12  C8x C    28.5600  -21.2100
            13  C8y C    28.5600  -19.8100
            14  N5x N    27.3000  -19.1100
            15  C8y C    26.1100  -19.8100
            16  O5x O    24.9200  -19.1100
            17  N1a N    29.7500  -19.1100
            18  C7a C    25.6900  -25.3400
            19  C7a C    21.9100  -25.3400
            20  O6a O    24.5000  -26.0400
            21  C1c C    26.8800  -26.0400
            22  O6a O    23.1000  -26.0400
            23  C1c C    20.7200  -26.0400
            24  C1a C    28.1400  -25.3400
            25  C1a C    26.8800  -27.4400
            26  C1a C    19.4600  -25.3400
            27  C1a C    20.7200  -27.4400
            28  N0  N    20.3000  -21.9100 #+
            29  N2b N    21.4900  -22.6100
            30  N2a N    18.9000  -22.8200 #-
            31  O7a O    21.4900  -19.8100
            32  C7a C    20.3000  -19.1100
            33  C1c C    19.1100  -19.8100
            34  O6a O    20.3000  -17.7100
            35  C1a C    17.9200  -19.1100
            36  C1a C    19.1100  -21.2100
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     5   7 1 #Up
            7     2   8 1 #Up
            8     4   9 1 #Down
            9     3  10 1 #Down
            10    7  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15    7  15 1
            16   15  16 2
            17   13  17 1
            18    9  18 1
            19   10  19 1
            20   18  20 2
            21   18  21 1
            22   19  22 2
            23   19  23 1
            24   21  24 1
            25   21  25 1
            26   23  26 1
            27   23  27 1
            28   28  29 2
            29    2  29 1 #Down
            30   28  30 2
            31    8  31 1
            32   31  32 1
            33   32  33 1
            34   32  34 2
            35   33  35 1
            36   33  36 1
///
ENTRY       D09584                      Drug
NAME        Bardoxolone (USAN/INN)
FORMULA     C31H41NO4
EXACT_MASS  491.3036
MOL_WEIGHT  491.6615
EFFICACY    Anti-inflammatory, Antineoplastic
COMMENT     synthetic triterpenoid
DBLINKS     CAS: 218600-44-3
            PubChem: 124490324
            ChEBI: 177450
            LigandBox: D09584
ATOM        36
            1   C2y C    17.2200  -26.4600
            2   C5x C    17.2200  -27.8600
            3   C1z C    18.4324  -28.5600
            4   C1y C    19.6449  -27.8600
            5   C1z C    19.6449  -26.4600
            6   C2x C    18.4324  -25.7600
            7   C1x C    20.8573  -28.5600
            8   C1x C    22.0697  -27.8600
            9   C1z C    22.0697  -26.4600
            10  C2y C    20.8573  -25.7600
            11  C1z C    23.2822  -25.7600
            12  C1y C    23.2822  -24.3600
            13  C5x C    22.0697  -23.6600
            14  C2x C    20.8573  -24.3600
            15  C1x C    24.4946  -26.4600
            16  C1x C    25.7070  -25.7600
            17  C1z C    25.7070  -24.3600
            18  C1y C    24.4946  -23.6600
            19  C1x C    26.9195  -23.6600
            20  C1x C    26.9195  -22.2600
            21  C1z C    25.7070  -21.5600
            22  C1x C    24.4946  -22.2600
            23  C1a C    25.0070  -20.3476
            24  C1a C    26.4070  -20.3476
            25  C6a C    26.9195  -25.0600
            26  O6a O    28.1546  -24.3466
            27  O6a O    26.9196  -26.4597
            28  C1a C    22.0697  -25.3400
            29  C1a C    23.2822  -27.1600
            30  C1a C    19.6449  -25.0600
            31  O5x O    22.0697  -22.2600
            32  O5x O    16.0076  -28.5600
            33  C3b C    16.0076  -25.7600
            34  N3a N    14.7951  -25.0600
            35  C1a C    17.7324  -29.7724
            36  C1a C    19.1324  -29.7724
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1
            28   21  24 1
            29   17  25 1 #Up
            30   25  26 1
            31   25  27 2
            32    9  28 1 #Up
            33   11  29 1 #Down
            34    5  30 1 #Up
            35   13  31 2
            36    2  32 2
            37    1  33 1
            38   33  34 3
            39    3  35 1
            40    3  36 1
///
ENTRY       D09585                      Drug
NAME        Bardoxolone methyl (JAN/USAN)
FORMULA     C32H43NO4
EXACT_MASS  505.3192
MOL_WEIGHT  505.6881
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 218600-53-4
            PubChem: 124490325
            ChEBI: 177406
            LigandBox: D09585
ATOM        37
            1   C2y C    19.3900  -27.3700
            2   C5x C    19.3900  -28.7700
            3   C1z C    20.5800  -29.4700
            4   C1y C    21.8400  -28.7700
            5   C1z C    21.8400  -27.3700
            6   C2x C    20.5800  -26.6700
            7   C1x C    23.0300  -29.4700
            8   C1x C    24.2900  -28.7700
            9   C1z C    24.2900  -27.3700
            10  C2y C    23.0300  -26.6700
            11  C1z C    25.4800  -26.6700
            12  C1y C    25.4800  -25.2000
            13  C5x C    24.2900  -24.5000
            14  C2x C    23.0300  -25.2000
            15  C1x C    26.6700  -27.3700
            16  C1x C    27.9300  -26.6700
            17  C1z C    27.9300  -25.2000
            18  C1y C    26.6700  -24.5000
            19  C1x C    29.1200  -24.5000
            20  C1x C    29.1200  -23.1000
            21  C1z C    27.9300  -22.4000
            22  C1x C    26.6700  -23.1000
            23  C1a C    27.2300  -21.2100
            24  C1a C    28.6300  -21.2100
            25  C7a C    29.1200  -25.9700
            26  O7a O    30.3800  -25.2000
            27  O6a O    29.1200  -27.3700
            28  C1a C    24.2900  -26.2500
            29  C1a C    25.4800  -28.0700
            30  C1a C    21.8400  -25.9700
            31  O5x O    24.2900  -23.1000
            32  O5x O    18.2000  -29.4700
            33  C3b C    18.2000  -26.6700
            34  N3a N    16.9400  -25.9700
            35  C1a C    19.8800  -30.6600
            36  C1a C    21.2800  -30.6600
            37  C1a C    31.6095  -25.8695
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1
            28   21  24 1
            29   17  25 1 #Up
            30   25  26 1
            31   25  27 2
            32    9  28 1 #Up
            33   11  29 1 #Down
            34    5  30 1 #Up
            35   13  31 2
            36    2  32 2
            37    1  33 1
            38   33  34 3
            39    3  35 1
            40    3  36 1
            41   26  37 1
///
ENTRY       D09586            Mixture   Drug
NAME        Bixalomer (JAN/USAN/INN)
FORMULA     (C16H40N6)x. (C3H5ClO)y
COMPONENT   1,4-Butanediamine, N1,N1,N4,N4-tetrakis(3-aminopropyl)-, Epichlorohydrin [CPD:C14449]
REMARK      Therapeutic category: 2190
            Product: D09586<JP>
EFFICACY    Antihyperphosphatemic
COMMENT     Treatment of hyperphosphatemia
INTERACTION  
DBLINKS     CAS: 851373-13-2
            PubChem: 124490326
            LigandBox: D09586
ATOM        27
            1   N1a N    11.3400  -22.9600
            2   C1b C    12.5300  -22.2600
            3   C1b C    13.7900  -22.9600
            4   C1b C    14.9800  -22.2600
            5   N1c N    16.1700  -22.9600
            6   C1b C    17.4300  -22.2600
            7   C1b C    18.6200  -22.9600
            8   C1b C    19.8100  -22.2600
            9   C1b C    21.0700  -22.9600
            10  N1c N    22.2600  -22.2600
            11  C1b C    23.4500  -22.9600
            12  C1b C    24.7100  -22.2600
            13  C1b C    25.9000  -22.9600
            14  N1a N    27.0900  -22.2600
            15  C1b C    22.2600  -20.8600
            16  C1b C    23.4500  -20.1600
            17  C1b C    24.6400  -20.8600
            18  N1a N    25.8300  -20.1600
            19  C1b C    16.1700  -24.3600
            20  C1b C    14.9800  -25.0600
            21  C1b C    13.7900  -24.3600
            22  N1a N    12.6000  -25.0600
            23  O2x O    32.4100  -23.3100
            24  C1y C    33.6700  -22.6800
            25  C1x C    32.4100  -21.9100
            26  C1b C    34.8600  -21.9800
            27  X   Cl   36.0500  -22.6800
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   10  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    5  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   23  24 1
            23   24  25 1
            24   25  23 1
            25   26  27 1
            26   26  24 1
BRACKET     1     9.3800  -25.7600    9.3800  -19.3200
            1    29.3300  -19.3200   29.3300  -25.7600
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22
  REPEAT    1 
            2    31.7800  -24.2900   31.7800  -20.5800
            2    37.9400  -20.5800   37.9400  -24.2900
            2  y
  ORIGINAL  2   23  24  25  26  27
  REPEAT    2 
///
ENTRY       D09587                      Drug
NAME        Brentuximab vedotin (USAN);
            Brentuximab vedotin (genetical recombination) (JAN);
            Adcetris (TN)
FORMULA     C6476H9930N1690O2030S40. (C68H105N11O15)n
SEQUENCE
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            ATC code: L01FX05
            Product: D09587<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor, Anti-CD30 antibody
  DISEASE   Hodgkin lymphoma [DS:H00007]
            Anaplastic large cell lymphoma [DS:H01601]
            Peripheral T-cell lymphoma (CD30 expressing) [DS:H01892]
            Mycosis fungoides (CD30 expressing) [DS:H01463]
COMMENT     Antibody-drug conjugate
            See Vedotin [DR:D09691]
TARGET      TNFRSF8 (CD30) [HSA:943] [KO:K05145]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 914088-09-8
            PubChem: 124490327
///
ENTRY       D09588                      Drug
NAME        Briakinumab (USAN/INN)
FORMULA     C6376H9874N1722O1992S44
EXACT_MASS  143845.1988
MOL_WEIGHT  143933.825
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAF IRYDGSNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCKTHG SHDNWGQGTM VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THTCPPCPAP ELLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            QSVLTQPPSV SGAPGQRVTI SCSGSRSNIG SNTVKWYQQL PGTAPKLLIY YNDQRPSGVP
            DRFSGSKSGT SASLAITGLQ AEDEADYYCQ SYDRYTHPAL LFGTGTKVTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H142-H198, H259-H319, H65-H423, H224-H'224, H227-H'227, L22-L89, L139-L198, H218-L216)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC09
EFFICACY    Anti-inflammatory, Immunosuppressant, Anti-IL12/23 antibody
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      IL12 [HSA:3592 3593] [KO:K05406 K05425]
            IL23A [HSA:51561] [KO:K05426]
INTERACTION  
DBLINKS     CAS: 339308-60-0
            PubChem: 124490328
///
ENTRY       D09589                      Drug
NAME        Brivanib (USAN)
FORMULA     C19H19FN4O3
EXACT_MASS  370.1441
MOL_WEIGHT  370.3776
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01373
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
INTERACTION  
DBLINKS     CAS: 649735-46-6
            PubChem: 124490329
            ChEBI: 167686
            LigandBox: D09589
ATOM        27
            1   C8y C    20.0343  -24.4505
            2   C8y C    20.0343  -25.8516
            3   C8x C    21.2477  -26.5522
            4   C8x C    22.4612  -25.8516
            5   C8y C    22.4612  -24.4505
            6   C8y C    21.2477  -23.7499
            7   C8x C    18.7017  -24.0175
            8   C8y C    17.8781  -25.1511
            9   N4x N    18.7017  -26.2846
            10  X   F    21.2477  -22.3489
            11  O2a O    23.6934  -23.7389
            12  C8y C    23.6931  -22.3488
            13  C8y C    24.8946  -21.6547
            14  N4y N    24.8943  -20.2535
            15  N5x N    23.6807  -19.5532
            16  C8x C    22.4792  -20.2473
            17  N5x N    22.4795  -21.6485
            18  C8y C    26.2273  -22.0874
            19  C8y C    27.0506  -20.9536
            20  C8x C    26.2268  -19.8201
            21  O2a O    28.4414  -20.9532
            22  C1b C    29.1441  -19.7353
            23  C1c C    30.5430  -19.7349
            24  O1a O    31.2534  -20.9643
            25  C1a C    31.2341  -18.5375
            26  C1a C    26.6520  -23.3946
            27  C1a C    16.4613  -25.1511
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 2
            21   18  19 1
            22   19  20 2
            23   14  20 1
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 1 #Up
            29   18  26 1
            30    8  27 1
///
ENTRY       D09590                      Drug
NAME        Budiodarone (USAN/INN)
FORMULA     C27H31I2NO5
EXACT_MASS  703.0292
MOL_WEIGHT  703.3477
REMARK      Chemical structure group: DG01384
EFFICACY    Antiarrhythmic
COMMENT     Amiodarone [DR:D02910] analog
DBLINKS     CAS: 335148-45-3
            PubChem: 124490330
            LigandBox: D09590
ATOM        35
            1   C8x C    11.8300  -24.2200
            2   C8x C    11.8300  -25.6200
            3   C8x C    13.0424  -26.3200
            4   C8y C    14.2549  -25.6200
            5   C8y C    14.2549  -24.2200
            6   C8x C    13.0424  -23.5200
            7   O2x O    15.5864  -26.0526
            8   C8y C    16.4093  -24.9200
            9   C8y C    15.5864  -23.7874
            10  C1b C    17.7800  -24.9200
            11  C5a C    15.5864  -22.3874
            12  C8y C    16.8108  -21.6802
            13  O5a O    14.3971  -21.7008
            14  C8x C    18.0237  -22.3802
            15  C8y C    19.2360  -21.6800
            16  C8y C    19.2357  -20.2800
            17  C8y C    18.0229  -19.5800
            18  C8x C    16.8105  -20.2802
            19  O2a O    20.4499  -19.5787
            20  X   I    20.4678  -22.3907
            21  X   I    18.0222  -18.2004
            22  C1b C    21.6641  -20.2794
            23  C1b C    22.8419  -19.5991
            24  N1c N    24.0383  -20.2897
            25  C1b C    25.2249  -19.6043
            26  C1b C    24.0387  -21.6997
            27  C1a C    26.4168  -20.2924
            28  C1a C    25.2297  -22.3872
            29  C7a C    18.4800  -26.1324
            30  O7a O    19.8798  -26.1324
            31  O6a O    17.7896  -27.3279
            32  C1c C    20.5703  -27.3280
            33  C1b C    21.9797  -27.3280
            34  C1a C    22.6921  -26.0946
            35  C1a C    19.8848  -28.5152
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   16  19 1
            22   15  20 1
            23   17  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 1
            30   26  28 1
            31   10  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   32  35 1 #Down
///
ENTRY       D09591                      Drug
NAME        Budiodarone tartrate (USAN)
FORMULA     C27H31I2NO5. C4H6O6
EXACT_MASS  853.0456
MOL_WEIGHT  853.4345
REMARK      Chemical structure group: DG01384
EFFICACY    Antiarrhythmic
COMMENT     Amiodarone [DR:D02910] analog
DBLINKS     CAS: 478941-93-4
            PubChem: 124490331
            LigandBox: D09591
ATOM        45
            1   C6a C    33.1847  -22.9653
            2   C1c C    34.3973  -23.6654
            3   O6a O    31.9720  -23.6654
            4   C1c C    35.5931  -22.9749
            5   C6a C    36.7807  -23.6605
            6   O6a O    37.9722  -22.9724
            7   O6a O    33.1847  -21.5650
            8   O6a O    36.7809  -25.0655
            9   O1a O    35.5932  -21.5653
            10  O1a O    34.3974  -25.0655
            11  C8x C    17.7800  -20.9300
            12  C8x C    17.7800  -22.3300
            13  C8x C    18.9700  -23.0300
            14  C8y C    20.1600  -22.3300
            15  C8y C    20.1600  -20.9300
            16  C8x C    18.9700  -20.2300
            17  O2x O    21.5600  -22.8200
            18  C8y C    22.3300  -21.6300
            19  C8y C    21.5600  -20.5100
            20  C1b C    23.7300  -21.6300
            21  C5a C    21.5600  -19.1100
            22  C8y C    22.7500  -18.4100
            23  O5a O    20.3000  -18.4100
            24  C8x C    23.9400  -19.1100
            25  C8y C    25.2000  -18.4100
            26  C8y C    25.2000  -17.0100
            27  C8y C    23.9400  -16.3100
            28  C8x C    22.7500  -17.0100
            29  O2a O    26.3900  -16.3100
            30  X   I    26.4600  -19.1100
            31  X   I    23.9400  -14.9100
            32  C1b C    27.6500  -17.0100
            33  C1b C    28.8400  -16.3100
            34  N1c N    30.0300  -17.0100
            35  C1b C    31.2200  -16.3100
            36  C1b C    30.0300  -18.4100
            37  C1a C    32.4100  -17.0100
            38  C1a C    31.2200  -19.1100
            39  C7a C    24.4300  -22.8900
            40  O7a O    25.8300  -22.8900
            41  O6a O    23.7300  -24.0800
            42  C1c C    26.5300  -24.0800
            43  C1b C    27.9300  -24.0800
            44  C1a C    28.6300  -22.8200
            45  C1a C    25.8300  -25.2700
BOND        46
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 2
            7     5   8 2
            8     4   9 1 #Up
            9     2  10 1 #Up
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14  15 1
            14   15  16 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 2
            19   15  19 1
            20   18  20 1
            21   19  21 1
            22   21  22 1
            23   21  23 2
            24   22  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   22  28 1
            30   26  29 1
            31   25  30 1
            32   27  31 1
            33   29  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   34  36 1
            38   35  37 1
            39   36  38 1
            40   20  39 1
            41   39  40 1
            42   39  41 2
            43   40  42 1
            44   42  43 1
            45   43  44 1
            46   42  45 1 #Down
///
ENTRY       D09592                      Drug
NAME        Canagliflozin (USAN/INN);
            Canagliflozin hydrate (JAN);
            Invokana (TN)
FORMULA     (C24H25FO5S)2. H2O
EXACT_MASS  906.2919
MOL_WEIGHT  907.0467
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03189  UGT2B4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BK02
            Product: D09592<JP/US>
            Product (mixture): D10587<US> D10897<JP>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Phlorizin derivative
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT1A9 [HSA:54600], UGT2B4 [HSA:7363]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 928672-86-0
            PubChem: 124490332
            ChEBI: 73272
            LigandBox: D09592
ATOM        63
            1   O0  O    30.0300  -17.3600
            2   C1y C    10.6400  -14.8400
            3   C1y C    10.6400  -16.2400
            4   C1y C    11.8300  -16.9400
            5   C1y C    13.0900  -16.2400
            6   O2x O    13.0900  -14.8400
            7   C1y C    11.8300  -14.1400
            8   C1b C    11.8300  -12.7400
            9   O1a O     9.4500  -16.9400
            10  C8y C    14.2800  -16.9400
            11  O1a O    11.8300  -18.3400
            12  O1a O     9.4500  -14.1400
            13  O1a O    13.0200  -12.0400
            14  C8x C    14.2800  -18.3400
            15  C8x C    15.5400  -19.0400
            16  C8y C    16.7300  -18.3400
            17  C8y C    16.7300  -16.9400
            18  C8x C    15.5400  -16.2400
            19  C1a C    17.9200  -19.0400
            20  C1b C    17.9200  -16.2400
            21  C8y C    19.1100  -16.9400
            22  S2x S    19.6000  -18.2700
            23  C8y C    21.0000  -18.2700
            24  C8x C    21.4200  -16.9400
            25  C8x C    20.2300  -16.1000
            26  C8y C    22.1900  -18.9700
            27  C8x C    22.1900  -20.3700
            28  C8x C    23.4500  -21.0700
            29  C8y C    24.6400  -20.3700
            30  C8x C    24.6400  -18.9700
            31  C8x C    23.4500  -18.2700
            32  X   F    25.8300  -21.0700
            33  C1y C    10.6400  -14.8400
            34  C1y C    10.6400  -16.2400
            35  C1y C    11.8300  -16.9400
            36  C1y C    13.0900  -16.2400
            37  O2x O    13.0900  -14.8400
            38  C1y C    11.8300  -14.1400
            39  C1b C    11.8300  -12.7400
            40  O1a O    13.0200  -12.0400
            41  C8y C    14.2800  -16.9400
            42  C8x C    14.2800  -18.3400
            43  C8x C    15.5400  -19.0400
            44  C8y C    16.7300  -18.3400
            45  C8y C    16.7300  -16.9400
            46  C8x C    15.5400  -16.2400
            47  C1b C    17.9200  -16.2400
            48  C8y C    19.1100  -16.9400
            49  S2x S    19.6000  -18.2700
            50  C8y C    21.0000  -18.2700
            51  C8x C    21.4200  -16.9400
            52  C8x C    20.2300  -16.1000
            53  C8y C    22.1900  -18.9700
            54  C8x C    22.1900  -20.3700
            55  C8x C    23.4500  -21.0700
            56  C8y C    24.6400  -20.3700
            57  C8x C    24.6400  -18.9700
            58  C8x C    23.4500  -18.2700
            59  X   F    25.8300  -21.0700
            60  C1a C    17.9200  -19.0400
            61  O1a O    11.8300  -18.3400
            62  O1a O     9.4500  -16.9400
            63  O1a O     9.4500  -14.1400
BOND        68
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     7   8 1 #Up
            8     3   9 1 #Up
            9     5  10 1 #Up
            10    4  11 1 #Down
            11    2  12 1 #Down
            12    8  13 1
            13   10  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   10  18 1
            19   16  19 1
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   21  25 2
            27   23  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  32 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   33  38 1
            41   38  39 1 #Up
            42   34  62 1 #Up
            43   36  41 1 #Up
            44   35  61 1 #Down
            45   33  63 1 #Down
            46   39  40 1
            47   41  42 2
            48   42  43 1
            49   43  44 2
            50   44  45 1
            51   45  46 2
            52   41  46 1
            53   44  60 1
            54   45  47 1
            55   47  48 1
            56   48  49 1
            57   49  50 1
            58   50  51 2
            59   51  52 1
            60   48  52 2
            61   50  53 1
            62   53  54 2
            63   54  55 1
            64   55  56 2
            65   56  57 1
            66   57  58 2
            67   53  58 1
            68   56  59 1
BRACKET     1     7.5600  -21.7700    7.5600  -10.5700
            1    26.6700  -10.5700   26.6700  -21.7700
            1  2
  ORIGINAL  1    2   3   4   5   6   7   8  13  10  14  15  16  17  18  20  21
            1   22  23  24  25  26  27  28  29  30  31  32  19  11   9  12
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
///
ENTRY       D09593                      Drug
NAME        Girentuximab (USAN/INN)
FORMULA     C6460H10006N1718O2018S48
EXACT_MASS  145473.9755
MOL_WEIGHT  145563.9894
SEQUENCE    (Heavy chain)
            DVKLVESGGG LVKLGGSLKL SCAASGFTFS NYYMSWVRQT PEKRLELVAA INSDGGITYY
            LDTVKGRFTI SRDNAKNTLY LQMSSLKSED TALFYCARHR SGYFSMDYWG QGTSVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIVMTQSQRF MSTTVGDRVS ITCKASQNVV SAVAWYQQKP GQSPKLLIYS ASNRYTGVPD
            RFTGSGSGTD FTLTISNMQS EDLADFFCQQ YSNYPWTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H263-H323, H369-H427, H228-H'228, H231-H'231, L23-L88, L134-L194, H222-L214)
  TYPE      Peptide
EFFICACY    Antineoplastic, Natural killer cell stimulant
COMMENT     Monoclonal antibody
TARGET      CA9 [HSA:768] [KO:K01672]
DBLINKS     CAS: 916138-87-9
            PubChem: 124490333
///
ENTRY       D09594            Mixture   Drug
NAME        Olmesartan medoxomil and azelnidipine;
            Rezaltas (TN)
COMPONENT   Olmesartan medoxomil [DR:D01204], Azelnidipine [DR:D01145]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            Product: D09594<JP>
EFFICACY    Antihypertensive
COMMENT     Azelnidipine is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 124490334
///
ENTRY       D09595            Mixture   Drug
NAME        Budesonide and formoterol fumarate dihydrate;
            Symbicort (TN);
            Budeforu (TN)
COMPONENT   Budesonide [DR:D00246], Formoterol fumarate [DR:D05277]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2290
            ATC code: R03AK07
            Product: D09595<JP/US>
EFFICACY    Antiasthmatic
  DISEASE   Asthma [DS:H00079]
            Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Budesonide is primarily metabolized by CYP3A4.
            Formoterol is primarily metabolized by UDP-glucuronosyltransferase (UGT).
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 124490335
///
ENTRY       D09596                      Drug
NAME        Collagenase clostridium histolyticum (USAN);
            Collagenase (Clostridium histolyticum) (JAN);
            Collagenase santyl (TN);
            Xiaflex (TN)
SOURCE      Hathewaya histolytica (Clostridium histolyticum) [TAX:1498]
REMARK      Therapeutic category: 2900
            ATC code: M09AB02
            Product: D09596<JP/US>
EFFICACY    Collagen hydrolysis, Debriding ointment
COMMENT     Collagenase clostridium histolyticum [EC:3.4.24.3] is bacterial enzymes produced the Clostridium histolyticum.
            Treatment of Dupuytren's disease
DBLINKS     CAS: 955089-04-0 955089-06-2
            PubChem: 124490336
///
ENTRY       D09598                      Drug
NAME        Tebipenem pivoxil (JAN/USAN/INN);
            Orapenem (TN)
FORMULA     C22H31N3O6S2
EXACT_MASS  497.1654
MOL_WEIGHT  497.628
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Therapeutic category: 6139
            ATC code: J01DH06
            Chemical structure group: DG03012
            Product (DG03012): D09598<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Tebipenem [CPD:C21522]
            Treatment of severe infections
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 124490338
            LigandBox: D09598
ATOM        33
            1   C1y C    19.9295  -30.4599
            2   C5x C    19.9295  -31.8647
            3   N1y N    21.3343  -31.8647
            4   C1y C    21.3343  -30.4599
            5   C2y C    22.6688  -32.2862
            6   C2y C    23.5116  -31.1623
            7   C1y C    22.6688  -30.0385
            8   C1c C    18.7355  -29.7575
            9   C1a C    17.5414  -30.4599
            10  O5x O    18.7355  -32.5671
            11  O1a O    18.7355  -28.3528
            12  C1a C    23.0982  -28.7010
            13  S2a S    24.9165  -31.1623
            14  C7a C    23.0982  -33.6237
            15  O7a O    24.4947  -33.6442
            16  O6a O    22.2609  -34.7545
            17  C1b C    25.1694  -34.8530
            18  O7a O    26.6022  -34.8732
            19  C7a C    27.3165  -33.6754
            20  C1d C    28.7093  -33.6952
            21  O6a O    26.6353  -32.4559
            22  C1a C    30.1140  -33.6952
            23  C1a C    28.7093  -32.2905
            24  C1a C    28.7093  -35.1000
            25  C1y C    25.6188  -29.9458
            26  C1x C    26.9700  -29.5838
            27  N1y N    26.6080  -28.2327
            28  C1x C    25.2569  -28.5946
            29  C2y C    27.3179  -27.0036
            30  N2x N    28.7002  -26.8587
            31  C1x C    28.9895  -25.4993
            32  C1x C    27.7861  -24.8041
            33  S2x S    26.7530  -25.7337
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     8   1 1
            10    8   9 1
            11   10   2 2
            12    8  11 1 #Up
            13    7  12 1 #Up
            14    6  13 1
            15    5  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   20  23 1
            25   20  24 1
            26   13  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   25  28 1
            31   27  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  33 1
///
ENTRY       D09599                      Drug
NAME        Danegaptide (USAN/INN)
FORMULA     C14H17N3O4
EXACT_MASS  291.1219
MOL_WEIGHT  291.3025
EFFICACY    Antiarrhythmic
COMMENT     Treatment of cardiac arrhythmias
DBLINKS     CAS: 943134-39-2
            PubChem: 124490339
            ChEBI: 177853
            LigandBox: D09599
ATOM        21
            1   C1x C    21.7700  -21.0700
            2   C1y C    22.1900  -22.4000
            3   C1x C    23.5900  -22.4000
            4   N1y N    24.0100  -21.0700
            5   C1y C    22.8900  -20.2300
            6   C5a C    25.2000  -20.3700
            7   C1b C    26.3900  -21.0700
            8   O5a O    25.2000  -18.9700
            9   N1a N    27.5800  -20.3700
            10  C6a C    22.8900  -18.8300
            11  O6a O    24.0800  -18.1300
            12  O6a O    21.7000  -18.1300
            13  C5a C    19.8100  -22.4000
            14  N1b N    21.0000  -23.1000
            15  C8y C    18.5919  -23.0901
            16  O5a O    19.8214  -21.0000
            17  C8x C    17.4805  -22.3950
            18  C8x C    16.2623  -23.0850
            19  C8x C    16.2508  -24.4850
            20  C8x C    17.4323  -25.1801
            21  C8x C    18.6504  -24.4901
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     6   4 1
            8     6   8 2
            9     7   9 1
            10    5  10 1 #Up
            11   10  11 2
            12   10  12 1
            13   13  14 1
            14    2  14 1 #Down
            15   13  15 1
            16   13  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
///
ENTRY       D09600                      Drug
NAME        Davalintide (USAN/INN)
FORMULA     C152H248N50O49S2
EXACT_MASS  3621.7893
MOL_WEIGHT  3624.0311
SEQUENCE    Lys Cys Asn Thr Ala Thr Cys Val Leu Gly Arg Leu Ser Gln Glu Leu
            His Arg Leu Gln Thr Tyr Pro Arg Thr Asn Thr Gly Ser Asn Thr
            Tyr-NH2 (Disulfide bridge: 2-7)
  TYPE      Peptide
REMARK      Chemical structure group: DG01352
EFFICACY    Antiobesity, Calcitonin receptor agonist
COMMENT     Davalintide is a Amylin [HSA:3375] [KO:K08039] mimetic peptide.
            Treatment of obesity and obesity-related disorders
TARGET      CALCR [HSA:799] [KO:K04576]
            CALCRL [HSA:10203] [KO:K04577]
DBLINKS     CAS: 863919-85-1
            PubChem: 124490340
///
ENTRY       D09601                      Drug
NAME        Davalintide acetate (USAN)
FORMULA     C152H248N50O49S2. (C2H4O2)x
SEQUENCE    Lys Cys Asn Thr Ala Thr Cys Val Leu Gly Arg Leu Ser Gln Glu Leu
            His Arg Leu Gln Thr Tyr Pro Arg Thr Asn Thr Gly Ser Asn Thr
            Tyr-NH2 (Disulfide bridge: 2-7)
  TYPE      Peptide
REMARK      Chemical structure group: DG01352
EFFICACY    Antidiabetic, Antiobesity, Calcitonin receptor agonist
COMMENT     Davalintide is a Amylin [HSA:3375] [KO:K08039] mimetic peptide.
            Treatment for obesity and/or obesity-related metabolic disorders, including diabetes mellitus
TARGET      CALCR [HSA:799] [KO:K04576]
            CALCRL [HSA:10203] [KO:K04577]
DBLINKS     CAS: 879197-42-9
            PubChem: 124490341
///
ENTRY       D09602                      Drug
NAME        Dilmapimod (USAN/INN)
FORMULA     C23H19F3N4O3
EXACT_MASS  456.1409
MOL_WEIGHT  456.4172
REMARK      Chemical structure group: DG01409
EFFICACY    Anti-inflammatory, Mitogen-activated protein kinase inhibitor
COMMENT     COPD, rheumatoid arthritis, atherosclerosis, neuropathic pain, acute lung injury (ALI), acute respiratory distress syndrome (ARDS)
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 444606-18-2
            PubChem: 124490342
            LigandBox: D09602
ATOM        33
            1   N4y N    15.5400  -27.2300
            2   C8y C    15.5400  -28.6300
            3   C8x C    16.7524  -29.3300
            4   C8x C    17.9649  -28.6300
            5   C8y C    17.9649  -27.2300
            6   C8y C    16.7524  -26.5300
            7   C8y C    19.1773  -26.5300
            8   N5x N    19.1773  -25.1300
            9   C8y C    17.9649  -24.4300
            10  N5x N    16.7524  -25.1300
            11  C8y C    14.3276  -26.5300
            12  O5x O    14.3276  -29.3300
            13  C8y C    20.3918  -27.2312
            14  N1b N    17.9649  -23.0302
            15  C1c C    19.1961  -22.3192
            16  C1b C    20.4011  -23.0148
            17  C1b C    19.1958  -20.9301
            18  O1a O    20.3963  -20.2367
            19  O1a O    21.5835  -22.3319
            20  C8y C    20.3917  -28.6298
            21  C8x C    21.6042  -29.3299
            22  C8y C    22.8166  -28.6299
            23  C8x C    22.8166  -27.2312
            24  C8x C    21.6042  -26.5312
            25  C1a C    19.1630  -29.3394
            26  X   F    24.0316  -29.3314
            27  C8y C    14.3276  -25.1302
            28  C8x C    13.1151  -24.4302
            29  C8x C    11.9027  -25.1302
            30  C8x C    11.9027  -26.5300
            31  C8y C    13.1151  -27.2300
            32  X   F    13.1151  -28.6298
            33  X   F    15.5568  -24.4203
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    1  11 1
            13    2  12 2
            14    7  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 1
            21   13  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   13  24 1
            27   20  25 1
            28   22  26 1
            29   11  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   11  31 2
            35   31  32 1
            36   27  33 1
///
ENTRY       D09603                      Drug
NAME        Dilmapimod tosylate (USAN)
FORMULA     C23H19F3N4O3. C7H8O3S
EXACT_MASS  628.1603
MOL_WEIGHT  628.6188
REMARK      Chemical structure group: DG01409
EFFICACY    Anti-inflammatory, Mitogen-activated protein kinase inhibitor
COMMENT     COPD, rheumatoid arthritis, atherosclerosis, neuropathic pain, acute lung injury (ALI), acute respiratory distress syndrome (ARDS)
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 937169-00-1
            PubChem: 124490343
            LigandBox: D09603
ATOM        44
            1   N4y N    21.2800  -28.3500
            2   C8y C    21.2800  -29.7500
            3   C8x C    22.4700  -30.4500
            4   C8x C    23.7300  -29.7500
            5   C8y C    23.7300  -28.3500
            6   C8y C    22.4700  -27.6500
            7   C8y C    24.9200  -27.6500
            8   N5x N    24.9200  -26.2500
            9   C8y C    23.7300  -25.5500
            10  N5x N    22.4700  -26.2500
            11  C8y C    20.0900  -27.6500
            12  O5x O    20.0900  -30.4500
            13  C8y C    26.1100  -28.3500
            14  N1b N    23.7300  -24.1500
            15  C1c C    24.9200  -23.4500
            16  C1b C    26.1100  -24.1500
            17  C1b C    24.9200  -22.0500
            18  O1a O    26.1100  -21.3500
            19  O1a O    27.3000  -23.4500
            20  C8y C    26.1100  -29.7500
            21  C8x C    27.3700  -30.4500
            22  C8y C    28.5600  -29.7500
            23  C8x C    28.5600  -28.3500
            24  C8x C    27.3700  -27.6500
            25  C1a C    24.9200  -30.4500
            26  X   F    29.7500  -30.4500
            27  C8y C    20.0900  -26.2500
            28  C8x C    18.8300  -25.5500
            29  C8x C    17.6400  -26.2500
            30  C8x C    17.6400  -27.6500
            31  C8y C    18.8300  -28.3500
            32  X   F    18.8300  -29.7500
            33  X   F    21.2800  -25.5500
            34  C8x C    30.2400  -25.6200
            35  C8x C    30.2400  -27.0200
            36  C8y C    31.4524  -27.7200
            37  C8x C    32.6649  -27.0200
            38  C8x C    32.6649  -25.6200
            39  C8y C    31.4524  -24.9200
            40  S4a S    31.4524  -23.5202
            41  O1d O    32.8524  -23.5202
            42  O1d O    30.0524  -23.5202
            43  O1d O    31.4524  -22.1202
            44  C1a C    31.4524  -29.1198
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    1  11 1
            13    2  12 2
            14    7  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   16  19 1
            21   13  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   13  24 1
            27   20  25 1
            28   22  26 1
            29   11  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   11  31 2
            35   31  32 1
            36   27  33 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
            43   39  40 1
            44   40  41 2
            45   40  42 2
            46   40  43 1
            47   36  44 1
///
ENTRY       D09604                      Drug
NAME        Dinaciclib (USAN/INN)
FORMULA     C21H28N6O2
EXACT_MASS  396.2274
MOL_WEIGHT  396.486
CLASS       Antineoplastic
             DG03138  CDK inhibitor
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
TARGET      CDK1 [HSA:983] [KO:K02087]
            CDK2 [HSA:1017] [KO:K02206]
            CDK5 [HSA:1020] [KO:K02090]
            CDK9 [HSA:1025] [KO:K02211]
DBLINKS     CAS: 779353-01-4
            PubChem: 124490344
            LigandBox: D09604
ATOM        29
            1   C1x C    16.2400  -25.3400
            2   C1x C    16.2400  -26.7400
            3   C1x C    17.4300  -27.4400
            4   C1y C    18.6900  -26.7400
            5   N1y N    18.6900  -25.3400
            6   C1x C    17.4300  -24.6400
            7   C8y C    19.8800  -24.6400
            8   C1b C    19.8800  -27.4400
            9   C1b C    21.0700  -26.7400
            10  O1a O    22.2600  -27.4400
            11  C8x C    21.0700  -25.3400
            12  C8y C    22.3300  -24.6400
            13  N4y N    22.3300  -23.2400
            14  C8y C    21.1400  -22.5400
            15  N5x N    19.8800  -23.2400
            16  N5x N    23.3800  -22.2600
            17  C8x C    22.7500  -21.0000
            18  C8y C    21.4200  -21.1400
            19  N1b N    23.5200  -25.3400
            20  C1b C    24.7100  -24.6400
            21  C8y C    25.9000  -25.3400
            22  C8x C    25.9000  -26.7400
            23  C8x C    27.1600  -27.4400
            24  C8x C    28.3500  -26.7400
            25  N5y N    28.3500  -25.3400 #+
            26  C8x C    27.1600  -24.6400
            27  C1b C    20.2300  -20.4400
            28  C1a C    19.0400  -21.1400
            29  O3a O    29.8453  -24.3649 #-
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     4   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 2
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 2
            21   12  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   27  18 1
            31   27  28 1
            32   25  29 1
///
ENTRY       D09605                      Drug
NAME        Duvoglustat (USAN/INN);
            1-Deoxynojirimycin
FORMULA     C6H13NO4
EXACT_MASS  163.0845
MOL_WEIGHT  163.1717
SOURCE      Streptomyces subrutilis [TAX:36818]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
REMARK      Same as: C16843
            Chemical structure group: DG01280
EFFICACY    Pharmacological chaperone (alpha-glucosidase)
COMMENT     Pharmacological chaperone
            Treatment of Pompe disease
TARGET      GAA [HSA:2548] [KO:K12316]
INTERACTION  
DBLINKS     CAS: 19130-96-2
            PubChem: 124490345
            ChEBI: 44369
            PDB-CCD: NOJ
            LigandBox: D09605
ATOM        11
            1   C1y C    23.0103  -24.4835
            2   C1y C    23.0103  -25.8865
            3   C1y C    24.2028  -26.5880
            4   C1y C    25.4656  -25.8865
            5   C1x C    25.4656  -24.4835
            6   N1x N    24.2028  -23.7819
            7   C1b C    21.8177  -23.7819
            8   O1a O    20.6251  -24.4835
            9   O1a O    21.8177  -26.5880
            10  O1a O    26.6582  -26.5880
            11  O1a O    24.2028  -27.9911
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    3  11 1 #Up
///
ENTRY       D09606                      Drug
NAME        Duvoglustat hydrochloride (USAN)
FORMULA     C6H13NO4. HCl
EXACT_MASS  199.0611
MOL_WEIGHT  199.6327
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
REMARK      Chemical structure group: DG01280
EFFICACY    Pharmacological chaperone (alpha-glucosidase)
COMMENT     Pharmacological chaperone
            Treatment of Pompe disease
TARGET      GAA [HSA:2548] [KO:K12316]
INTERACTION  
DBLINKS     CAS: 73285-50-4
            PubChem: 124490346
            LigandBox: D09606
ATOM        12
            1   C1y C    23.0300  -24.5000
            2   C1y C    23.0300  -25.9000
            3   C1y C    24.2200  -26.6000
            4   C1y C    25.4800  -25.9000
            5   C1x C    25.4800  -24.5000
            6   N1x N    24.2200  -23.8000
            7   C1b C    21.8400  -23.8000
            8   O1a O    20.6500  -24.5000
            9   O1a O    21.8400  -26.6000
            10  O1a O    26.6700  -26.6000
            11  O1a O    24.2200  -28.0000
            12  X   Cl   28.2100  -24.5700
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    3  11 1 #Up
///
ENTRY       D09607                      Drug
NAME        Elinogrel (USAN/INN)
FORMULA     C20H15ClFN5O5S2
EXACT_MASS  523.0187
MOL_WEIGHT  523.945
CLASS       Blood modifier agent
             DG01809  P2Y12 receptor antagonist
REMARK      Chemical structure group: DG01295
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
TARGET      P2RY12 [HSA:64805] [KO:K04298]
DBLINKS     CAS: 936500-94-6
            PubChem: 124490347
            LigandBox: D09607
ATOM        34
            1   C8y C    10.1500  -29.5400
            2   C8y C    10.1500  -30.9400
            3   C8x C    11.3400  -31.6400
            4   C8y C    12.6000  -30.9400
            5   C8y C    12.6000  -29.5400
            6   C8x C    11.3400  -28.8400
            7   N4x N    13.7900  -31.6400
            8   C8y C    14.9800  -30.9400
            9   N4y N    14.9800  -29.5400
            10  C8y C    13.7900  -28.8400
            11  C8y C    16.1700  -28.8400
            12  O5x O    13.7900  -27.4400
            13  O5x O    16.1700  -31.6400
            14  X   F     8.9600  -28.8400
            15  N1b N     8.9600  -31.6400
            16  C1a C     7.7700  -30.9400
            17  C8x C    17.3600  -29.5400
            18  C8x C    18.6200  -28.8400
            19  C8y C    18.6200  -27.4400
            20  C8x C    17.4300  -26.7400
            21  C8x C    16.1700  -27.4400
            22  N1b N    19.8100  -26.7400
            23  C5a C    21.0000  -27.4400
            24  N1b N    22.1900  -26.7400
            25  O5a O    21.0000  -28.8400
            26  S4a S    23.3800  -27.4400
            27  C8y C    24.5700  -26.7400
            28  C8x C    26.3900  -25.4100
            29  C8x C    24.9900  -25.4100
            30  S2x S    25.6900  -27.5800
            31  C8y C    26.8100  -26.7400
            32  X   Cl   28.0000  -27.4400
            33  O3c O    22.6800  -28.8624
            34  O3c O    24.0800  -28.8624
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   10  12 2
            14    8  13 2
            15    1  14 1
            16    2  15 1
            17   15  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   11  21 2
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   28  29 1
            31   29  27 2
            32   27  30 1
            33   30  31 1
            34   28  31 2
            35   31  32 1
            36   26  33 2
            37   26  34 2
///
ENTRY       D09608                      Drug
NAME        Elinogrel potassium (USAN)
FORMULA     C20H14ClFN5O5S2. K
EXACT_MASS  560.9746
MOL_WEIGHT  562.0354
CLASS       Blood modifier agent
             DG01809  P2Y12 receptor antagonist
REMARK      Chemical structure group: DG01295
EFFICACY    Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
TARGET      P2RY12 [HSA:64805] [KO:K04298]
DBLINKS     CAS: 936501-01-8
            PubChem: 124490348
            LigandBox: D09608
ATOM        35
            1   C8y C    15.9600  -26.9500
            2   C8y C    15.9600  -28.3500
            3   C8x C    17.1500  -29.0500
            4   C8y C    18.3400  -28.3500
            5   C8y C    18.3400  -26.9500
            6   C8x C    17.1500  -26.2500
            7   N4x N    19.5300  -29.0500
            8   C8y C    20.7200  -28.3500
            9   N4y N    20.7200  -26.9500
            10  C8y C    19.5300  -26.2500
            11  C8y C    21.9100  -26.2500
            12  O5x O    19.5300  -24.8500
            13  O5x O    21.9100  -29.0500
            14  X   F    14.7700  -26.2500
            15  N1b N    14.7700  -29.0500
            16  C1a C    13.5800  -28.3500
            17  C8x C    23.1000  -26.9500
            18  C8x C    24.3600  -26.2500
            19  C8y C    24.3600  -24.8500
            20  C8x C    23.1700  -24.1500
            21  C8x C    21.9100  -24.8500
            22  N1b N    25.5500  -24.1500
            23  C5a C    26.7400  -24.8500
            24  N1b N    27.9300  -24.1500 #-
            25  O5a O    26.7400  -26.2500
            26  S4a S    29.1200  -24.8500
            27  C8y C    30.3100  -24.1500
            28  C8x C    32.1300  -22.8200
            29  C8x C    30.7300  -22.8200
            30  S2x S    31.4300  -24.9900
            31  C8y C    32.5500  -24.1500
            32  X   Cl   33.7400  -24.8500
            33  O3c O    28.4200  -26.2500
            34  O3c O    29.8200  -26.2500
            35  Z   K    27.8600  -22.7500 #+
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   10  12 2
            14    8  13 2
            15    1  14 1
            16    2  15 1
            17   15  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   11  21 2
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   28  29 1
            31   29  27 2
            32   27  30 1
            33   30  31 1
            34   28  31 2
            35   31  32 1
            36   26  33 2
            37   26  34 2
///
ENTRY       D09609                      Drug
NAME        Elpetrigine (USAN/INN)
FORMULA     C10H7Cl3N4
EXACT_MASS  287.9736
MOL_WEIGHT  289.5484
EFFICACY    Antiepileptic, Antipsychotic
COMMENT     Treatment of epilepsy and bipolar disorder
DBLINKS     CAS: 212778-82-0
            PubChem: 124490349
            LigandBox: D09609
ATOM        17
            1   C8y C    17.5700  -28.2100
            2   C8x C    17.5700  -29.6100
            3   C8y C    18.7824  -30.3100
            4   C8y C    19.9949  -29.6100
            5   C8y C    19.9949  -28.2100
            6   C8x C    18.7824  -27.5100
            7   C8y C    21.2260  -27.4990
            8   C8y C    22.4312  -28.1947
            9   N5x N    23.6435  -27.4946
            10  C8y C    23.6435  -26.0946
            11  C8x C    22.4383  -25.3989
            12  N5x N    21.2259  -26.0990
            13  X   Cl   16.3576  -27.5100
            14  X   Cl   21.2260  -30.3210
            15  X   Cl   18.7824  -31.7098
            16  N1a N    22.4316  -29.6096
            17  N1a N    24.8614  -25.3912
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    1  13 1
            15    4  14 1
            16    3  15 1
            17    8  16 1
            18   10  17 1
///
ENTRY       D09610                      Drug
NAME        Emicerfont (USAN/INN)
FORMULA     C22H24N6O2
EXACT_MASS  404.1961
MOL_WEIGHT  404.465
EFFICACY    Antianxiety, Antidepressant, Corticotropin releasing hormone receptor 1 antagonist
COMMENT     Treatment of anxiety disorders, depression, and IBS
TARGET      CRHR1 [HSA:1394] [KO:K04578]
DBLINKS     CAS: 786701-13-1
            PubChem: 124490350
            ChEBI: 177452
            LigandBox: D09610
ATOM        30
            1   C8y C    15.8900  -24.0100
            2   C8x C    15.8900  -25.4100
            3   C8y C    17.0800  -26.1100
            4   N5x N    18.3400  -25.4100
            5   C8y C    18.3400  -24.0100
            6   C8y C    17.0800  -23.3100
            7   N1y N    19.3900  -23.1000
            8   C1x C    18.7600  -21.7700
            9   C1x C    17.3600  -21.9100
            10  C8y C    20.5800  -23.8000
            11  C8x C    20.5800  -25.2000
            12  C8x C    21.7700  -25.9000
            13  C8y C    23.0300  -25.2000
            14  C8x C    23.0300  -23.8000
            15  C8y C    21.7700  -23.1000
            16  C1a C    21.7700  -21.7000
            17  O2a O    24.2200  -25.9000
            18  C1a C    25.4800  -25.2000
            19  N4y N    14.7000  -23.3100
            20  C8x C    14.2800  -21.9800
            21  C8x C    12.8800  -21.9800
            22  C8y C    12.4600  -23.3100
            23  N5x N    13.5800  -24.1500
            24  N1y N    11.2700  -24.0100
            25  C1x C     9.4500  -25.3400
            26  C1x C    10.8500  -25.3400
            27  C5x C    10.1500  -23.1700
            28  N1x N     9.0300  -24.0100
            29  O5x O    10.1500  -21.7700
            30  C1a C    17.0628  -27.5099
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   10   7 1
            18   15  16 1
            19   13  17 1
            20   17  18 1
            21    1  19 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  19 1
            26   20  19 1
            27   22  24 1
            28   25  26 1
            29   26  24 1
            30   24  27 1
            31   27  28 1
            32   25  28 1
            33   27  29 2
            34    3  30 1
///
ENTRY       D09612                      Drug
NAME        Eslicarbazepine acetate (USAN);
            Zebinix (TN);
            Aptiom (TN)
FORMULA     C17H16N2O3
EXACT_MASS  296.1161
MOL_WEIGHT  296.3205
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG02034  Carboxamide antiepileptic
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: N03AF04
            Chemical structure group: DG00848
            Product (DG00848): D09612<US>
EFFICACY    Antiepileptic
COMMENT     Carboxamide derivative
            Adjunctive therapy for adults with partial-onset seizures
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
INTERACTION CYP inhibition: CYP2C19 [HSA:1557]
            CYP induction: CYP3A4 [HSA:1576]
DBLINKS     CAS: 236395-14-5
            PubChem: 124490352
            LigandBox: D09612
ATOM        22
            1   C8y C    22.4000  -25.4100
            2   N1y N    23.6600  -24.7800
            3   C8y C    24.9200  -25.4100
            4   C8y C    25.2000  -26.7400
            5   C8y C    22.1200  -26.8100
            6   C1x C    24.3600  -27.8600
            7   C1y C    22.9600  -27.8600
            8   C8x C    21.3500  -24.4300
            9   C8x C    20.0200  -24.9200
            10  C8x C    19.7400  -26.2500
            11  C8x C    20.7900  -27.2300
            12  C8x C    26.6000  -27.0900
            13  C8x C    27.5800  -26.1100
            14  C8x C    27.2300  -24.7800
            15  C8x C    25.8300  -24.3600
            16  C5a C    23.6600  -23.3800
            17  O5a O    22.4700  -22.6800
            18  N1a N    24.8500  -22.6800
            19  O7a O    22.3300  -29.1200
            20  C7a C    20.9300  -29.1200
            21  O6a O    20.2300  -27.9076
            22  C1a C    20.2300  -30.3324
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1
            21    7  19 1 #Down
            22   19  20 1
            23   20  21 2
            24   20  22 1
///
ENTRY       D09613                      Drug
NAME        Evatanepag (USAN/INN)
FORMULA     C25H28N2O5S
EXACT_MASS  468.1719
MOL_WEIGHT  468.5652
REMARK      Chemical structure group: DG01894
EFFICACY    Prostaglandin E2 receptor agonist
COMMENT     Non-prostanoid prostaglandin receptor agonist
            Treatment of fracture
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 223488-57-1
            PubChem: 124490353
            ChEBI: 177472
            PDB-CCD: GM9
            LigandBox: D09613
ATOM        33
            1   C8y C    13.2300  -26.3200
            2   C8x C    13.2300  -27.7200
            3   C8x C    14.4424  -28.4200
            4   C8y C    15.6549  -27.7200
            5   C8x C    15.6549  -26.3200
            6   C8x C    14.4424  -25.6200
            7   C1b C    16.8860  -28.4310
            8   N1c N    18.0912  -27.7353
            9   C1b C    19.2735  -28.4181
            10  C8y C    20.4675  -27.7288
            11  C8x C    21.6554  -28.4148
            12  C8x C    22.8679  -27.7149
            13  C8x C    22.8681  -26.3149
            14  C8y C    21.6801  -25.6289
            15  C8x C    20.4676  -26.3288
            16  C1d C    12.0176  -25.6200
            17  C1a C    10.8221  -26.3104
            18  C1a C    12.0175  -24.2202
            19  C1a C    10.8051  -24.9200
            20  S4a S    18.0917  -26.3204
            21  C8y C    18.0917  -24.9204
            22  O3c O    19.4917  -26.3204
            23  O3c O    16.6917  -26.3204
            24  C8x C    19.2803  -24.2338
            25  C8x C    19.2800  -22.8338
            26  C8x C    18.0674  -22.1340
            27  N5x N    16.8788  -22.8206
            28  C8x C    16.8791  -24.2206
            29  O2a O    21.6801  -24.2201
            30  C1b C    22.9074  -23.5114
            31  C6a C    24.1104  -24.2060
            32  O6a O    25.2940  -23.5227
            33  O6a O    24.1107  -25.6197
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    1  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21    8  20 1
            22   20  21 1
            23   20  22 2
            24   20  23 2
            25   21  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   21  28 1
            31   14  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 2
///
ENTRY       D09614                      Drug
NAME        Evatanepag sodium (USAN)
FORMULA     C25H27N2O5S. Na
EXACT_MASS  490.1538
MOL_WEIGHT  490.547
REMARK      Chemical structure group: DG01894
EFFICACY    Prostaglandin E2 receptor agonist
COMMENT     Non-prostanoid prostaglandin receptor agonist
            Treatment of fracture
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 223490-49-1
            PubChem: 124490354
            LigandBox: D09614
ATOM        34
            1   C8y C    18.8300  -26.9500
            2   C8x C    18.8300  -28.3500
            3   C8x C    20.0200  -29.0500
            4   C8y C    21.2100  -28.3500
            5   C8x C    21.2100  -26.9500
            6   C8x C    20.0200  -26.2500
            7   C1b C    22.4700  -29.1200
            8   N1c N    23.6600  -28.4200
            9   C1b C    24.8500  -29.0500
            10  C8y C    26.0400  -28.3500
            11  C8x C    27.2300  -29.0500
            12  C8x C    28.4900  -28.3500
            13  C8x C    28.4900  -26.9500
            14  C8y C    27.3000  -26.2500
            15  C8x C    26.0400  -26.9500
            16  C1d C    17.5700  -26.2500
            17  C1a C    16.3800  -26.9500
            18  C1a C    17.5700  -24.8500
            19  C1a C    16.3800  -25.5500
            20  S4a S    23.6600  -26.9500
            21  C8y C    23.6600  -25.5500
            22  O3c O    25.0600  -26.9500
            23  O3c O    22.2600  -26.9500
            24  C8x C    24.8500  -24.8500
            25  C8x C    24.8500  -23.4500
            26  C8x C    23.6600  -22.7500
            27  N5x N    22.4700  -23.4500
            28  C8x C    22.4700  -24.8500
            29  O2a O    27.3000  -24.8500
            30  C1b C    28.4900  -24.1500
            31  C6a C    29.7500  -24.8500
            32  O6a O    30.9400  -24.1500 #-
            33  O6a O    29.7500  -26.2500
            34  Z   Na   32.5500  -24.2200 #+
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    1  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21    8  20 1
            22   20  21 1
            23   20  22 2
            24   20  23 2
            25   21  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   21  28 1
            31   14  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 2
///
ENTRY       D09615                      Drug
NAME        Fezakinumab (USAN/INN)
FORMULA     C6408H9874N1706O2016S44
EXACT_MASS  144389.0276
MOL_WEIGHT  144478.0458
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYYMHWVRQA PGQGLEWVGW INPYTGSAFY
            AQKFRGRVTM TRDTSISTAY MELSRLRSDD TAVYYCAREP EKFDSDDSDV WGRGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (Light chain)
            QAVLTQPPSV SGAPGQRVTI SCTGSSSNIG AGYGVHWYQQ LPGTAPKLLI YGDSNRPSGV
            PDRFSGSKSG TSASLAITGL QAEDEADYYC QSYDNSLSGY VFGGGTQLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H148-H204, H265-H325, H371-H429, H230-H'230, H233-H'233, L22-L90, L139-L198, H224-L216)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory disease
COMMENT     Monoclonal antibody
            Treatment of inflammatory diseases
TARGET      IL22 [HSA:50616] [KO:K05445]
DBLINKS     CAS: 1007106-86-6
            PubChem: 124490355
///
ENTRY       D09616                      Drug
NAME        Filibuvir (USAN/INN)
FORMULA     C29H37N5O3
EXACT_MASS  503.2896
MOL_WEIGHT  503.6358
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     HCV NS5B is RNA-dependent RNA polymerase(RdRP).
            Treatment of Hepatitis C infection
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 877130-28-4
            PubChem: 124490356
            ChEBI: 177773
            PDB-CCD: AG0
            LigandBox: D09616
ATOM        37
            1   C8y C    13.7900  -16.3100
            2   C8x C    13.7900  -17.7100
            3   C8y C    14.9800  -18.4100
            4   N4y N    16.2400  -17.7100
            5   C8y C    16.2400  -16.3100
            6   N5x N    14.9800  -15.6100
            7   N5x N    17.5700  -18.1300
            8   C8y C    18.3400  -17.0100
            9   N5x N    17.5700  -15.8900
            10  C1b C    19.7400  -17.0100
            11  C2y C    20.4400  -18.2000
            12  C7x C    19.7400  -19.3900
            13  O7x O    20.4400  -20.6500
            14  C1z C    21.8400  -20.6500
            15  C1x C    22.5400  -19.4600
            16  C2y C    21.8400  -18.2000
            17  O6a O    18.3400  -19.3900
            18  O1a O    22.5400  -17.0100
            19  C1b C    23.0300  -21.3500
            20  C1b C    24.2200  -20.6500
            21  C8y C    25.4100  -21.3500
            22  C8x C    25.4100  -22.7500
            23  C8y C    26.6700  -23.4500
            24  N5x N    27.8600  -22.7500
            25  C8y C    27.8600  -21.3500
            26  C8x C    26.6700  -20.6500
            27  C1b C    26.6700  -24.8500
            28  C1b C    29.0500  -20.6500
            29  C1a C    30.2400  -21.3500
            30  C1y C    21.8400  -22.0500
            31  C1x C    20.7074  -22.8729
            32  C1x C    21.1400  -24.2044
            33  C1x C    22.5400  -24.2044
            34  C1x C    22.9726  -22.8729
            35  C1a C    25.4576  -25.5500
            36  C1a C    14.9628  -19.8099
            37  C1a C    12.5747  -15.6149
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 2
            19   12  17 2
            20   16  18 1
            21   14  19 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   23  27 1
            31   25  28 1
            32   28  29 1
            33   14  30 1 #Down
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   30  34 1
            39   27  35 1
            40    3  36 1
            41    1  37 1
///
ENTRY       D09617                      Drug
NAME        Florbetapir F-18 (USAN);
            Amyvid (TN)
FORMULA     C20H25FN2O3
EXACT_MASS  359.1875
MOL_WEIGHT  360.4225
REMARK      Therapeutic category: 4300
            ATC code: V09AX05
            Product: D09617<JP/US>
EFFICACY    Diagnostic
COMMENT     PET imaging of amyloid plaque
DBLINKS     CAS: 956103-76-7
            PubChem: 124490357
            ChEBI: 66880
            LigandBox: D09617
ATOM        26
            1   C8y C    10.7100  -21.6300
            2   C8x C    10.7100  -23.0300
            3   C8x C    11.9224  -23.7300
            4   C8y C    13.1349  -23.0300
            5   C8x C    13.1349  -21.6300
            6   C8x C    11.9224  -20.9300
            7   C2b C    14.3660  -23.7410
            8   C2b C    15.5712  -23.0453
            9   C8y C    16.7535  -23.7281
            10  C8x C    16.7534  -25.1298
            11  N5x N    17.9658  -25.8299
            12  C8y C    19.1783  -25.1300
            13  C8x C    19.1784  -23.7283
            14  C8x C    17.9660  -23.0282
            15  O2a O    20.3919  -25.8309
            16  C1b C    21.5882  -25.1401
            17  C1b C    22.7751  -25.8254
            18  O2a O    23.9667  -25.1374
            19  C1b C    25.1559  -25.8240
            20  C1b C    26.3463  -25.1367
            21  O2a O    27.5361  -25.8237
            22  C1b C    28.7262  -25.1365
            23  N1b N     9.4976  -20.9300
            24  C1a C     8.3021  -21.6204
            25  C1b C    29.9161  -25.8236
            26  X   F    31.1061  -25.1364
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  23 1
            25   23  24 1
            26   22  25 1
            27   25  26 1
///
ENTRY       D09618                      Drug
NAME        Foretinib (USAN/INN)
FORMULA     C34H34F2N4O6
EXACT_MASS  632.2446
MOL_WEIGHT  632.6538
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 849217-64-7
            PubChem: 124490358
            PDB-CCD: 88Z
            LigandBox: D09618
ATOM        46
            1   C8y C    24.2900  -30.1000
            2   C8y C    24.2900  -31.5000
            3   C8x C    25.4800  -32.2000
            4   C8y C    26.7400  -31.5000
            5   C8x C    26.7400  -30.1000
            6   C8x C    25.4800  -29.4000
            7   N1b N    27.9300  -32.2000
            8   C5a C    29.1200  -31.5000
            9   C1z C    30.3100  -32.2000
            10  O5a O    29.1200  -30.1000
            11  C5a C    31.5000  -31.5000
            12  N1b N    32.6900  -32.2000
            13  O5a O    31.5000  -30.1000
            14  C8y C    33.8800  -31.5000
            15  C8x C    35.0700  -32.2000
            16  C8x C    36.3300  -31.5000
            17  C8y C    36.3300  -30.1000
            18  C8x C    35.1400  -29.4000
            19  C8x C    33.8800  -30.1000
            20  X   F    23.1000  -32.2000
            21  O2a O    23.1000  -29.4000
            22  C8y C    21.9100  -30.1000
            23  C8y C    20.7200  -29.4000
            24  C8y C    19.4600  -30.1000
            25  N5x N    19.4600  -31.5000
            26  C8x C    20.6500  -32.2000
            27  C8x C    21.9100  -31.5000
            28  C8x C    20.7200  -28.0000
            29  C8y C    19.4600  -27.3000
            30  C8y C    18.2700  -28.0000
            31  C8x C    18.2700  -29.4000
            32  O2a O    17.0800  -27.3000
            33  C1b C    15.8900  -28.0000
            34  O2a O    19.4600  -25.9000
            35  C1b C    14.7000  -27.3000
            36  C1b C    13.5100  -28.0000
            37  N1y N    12.3200  -27.3000
            38  C1x C    12.3200  -25.9000
            39  C1x C    11.0600  -25.2000
            40  O2x O     9.8700  -25.9000
            41  C1x C     9.8700  -27.3000
            42  C1x C    11.0600  -28.0000
            43  C1a C    18.2700  -25.2000
            44  X   F    37.5200  -29.4000
            45  C1x C    29.6100  -33.3900
            46  C1x C    31.0100  -33.3900
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21    2  20 1
            22    1  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 2
            30   23  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   24  31 1
            35   30  32 1
            36   32  33 1
            37   29  34 1
            38   33  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   37  42 1
            47   34  43 1
            48   17  44 1
            49   45  46 1
            50   46   9 1
            51    9  45 1
///
ENTRY       D09619                      Drug
NAME        Fosbretabulin tromethamine (USAN)
FORMULA     C18H21O8P. C4H11NO3
EXACT_MASS  517.1713
MOL_WEIGHT  517.4633
REMARK      Chemical structure group: DG01415
EFFICACY    Antineoplastic
COMMENT     tubulin depolymerizing agent
            Combretastatin A-4 [CPD:C20268] derivative
DBLINKS     CAS: 404886-32-4
            PubChem: 124490359
            LigandBox: D09619
ATOM        35
            1   C8y C    15.3129  -23.5687
            2   C8y C    15.3129  -24.9675
            3   C8y C    16.5018  -25.6668
            4   C8x C    17.7607  -24.9675
            5   C8y C    17.7607  -23.5687
            6   C8x C    16.5018  -22.8694
            7   C2b C    18.9496  -22.8694
            8   C2b C    20.3484  -22.8694
            9   C8y C    21.5373  -23.5687
            10  C8x C    21.5373  -24.9675
            11  C8y C    22.7262  -25.6668
            12  C8y C    23.9851  -24.9675
            13  C8x C    23.9851  -23.5687
            14  C8x C    22.7262  -22.8694
            15  O2a O    14.1240  -25.6668
            16  C1a C    12.9351  -24.9675
            17  O2a O    16.5018  -27.0656
            18  C1a C    15.3129  -27.6950
            19  O2a O    14.1240  -22.8694
            20  C1a C    12.9351  -23.5687
            21  O2a O    25.1040  -25.6668
            22  C1a C    26.3629  -25.0374
            23  O2b O    22.7262  -27.0656
            24  P1b P    21.5373  -27.6950
            25  O1c O    20.0686  -28.6042
            26  O1c O    20.8379  -26.5061
            27  O1c O    22.1667  -28.9539
            28  C1b C    30.8388  -24.8975
            29  C1d C    32.0501  -25.5969
            30  O1a O    29.6275  -25.5969
            31  C1b C    33.2446  -24.9071
            32  O1a O    34.4309  -25.5920
            33  N1a N    32.0501  -24.1982
            34  C1b C    32.0501  -26.9956
            35  O1a O    33.2447  -27.6853
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    2  15 1
            17   15  16 1
            18    3  17 1
            19   17  18 1
            20    1  19 1
            21   19  20 1
            22   12  21 1
            23   21  22 1
            24   11  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   24  27 1
            29   28  29 1
            30   28  30 1
            31   29  31 1
            32   31  32 1
            33   29  33 1
            34   29  34 1
            35   34  35 1
///
ENTRY       D09620                      Drug
NAME        Fresolimumab (USAN/INN)
FORMULA     C6392H9926N1698O2026S44
EXACT_MASS  144297.3591
MOL_WEIGHT  144386.2278
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFS SNVISWVRQA PGQGLEWMGG VIPIVDIANY
            AQRFKGRVTI TADESTSTTY MELSSLRSED TAVYYCASTL GLVLDAMDYW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPSCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLGK
            (Light chain)
            ETVLTQSPGT LSLSPGERAT LSCRASQSLG SSYLAWYQQK PGQAPRLLIY GASSRAPGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYADSPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H147-H203, H261-H321, H367-H425, H226-H'226, H229-H'229, L23-L89, L135-L195, H134-L215)
  TYPE      Peptide
EFFICACY    Immunomodulator, Anti-transforming growth factor beta antibody
COMMENT     Monoclonal antibody
            Idiopathic pulmonary fibrosis, focal segmental glomerulosclerosis, and cancer
TARGET      TGFB [HSA:7040 7042 7043] [KO:K13375 K13376 K13377]
DBLINKS     CAS: 948564-73-6
            PubChem: 124490360
///
ENTRY       D09621                      Drug
NAME        Gisadenafil (USAN/INN)
FORMULA     C23H33N7O5S
EXACT_MASS  519.2264
MOL_WEIGHT  519.617
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
REMARK      Chemical structure group: DG01258
EFFICACY    Antidysuria, Phosphodiesterase V inhibitor
COMMENT     Treatment of lower urinary tract symptoms associated with BPH
TARGET      PDE5 [HSA:8654] [KO:K13762]
INTERACTION  
DBLINKS     CAS: 334826-98-1
            PubChem: 124490361
            LigandBox: D09621
ATOM        36
            1   C1x C    16.2020  -26.9420
            2   N1y N    16.2020  -28.3454
            3   C1x C    17.3949  -29.0471
            4   C1x C    18.6579  -28.3454
            5   N1y N    18.6579  -26.9420
            6   C1x C    17.3949  -26.2404
            7   S4a S    19.8508  -26.2404
            8   C1b C    15.0092  -29.0471
            9   C1a C    13.8163  -28.3454
            10  C8y C    21.0436  -26.9420
            11  C8x C    21.0436  -28.3454
            12  N5x N    22.3066  -29.0471
            13  C8y C    23.4995  -28.3454
            14  C8y C    23.4995  -26.9420
            15  C8x C    22.3066  -26.2404
            16  C8y C    24.6923  -26.2404
            17  O2a O    24.6923  -29.0471
            18  C1b C    25.8852  -28.3454
            19  C1a C    27.0780  -29.0471
            20  N5x N    25.8852  -26.9420
            21  C8y C    27.1482  -26.2404
            22  C8y C    27.1482  -24.8370
            23  C8y C    25.9553  -24.1353
            24  N4x N    24.6923  -24.8370
            25  O5x O    25.9553  -22.7320
            26  C8y C    28.4814  -26.6614
            27  N4y N    29.3234  -25.5387
            28  N5x N    28.4814  -24.4160
            29  C1b C    30.7267  -25.5387
            30  C1b C    31.4284  -26.7315
            31  O2a O    32.8318  -26.7315
            32  C1a C    33.5335  -27.9244
            33  C1b C    29.1831  -27.8542
            34  C1a C    30.5864  -27.8542
            35  O3c O    20.5508  -25.0279
            36  O3c O    19.1508  -25.0279
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   16  24 1
            27   23  25 2
            28   21  26 2
            29   26  27 1
            30   27  28 1
            31   22  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   33  34 1
            37   33  26 1
            38    7  35 2
            39    7  36 2
///
ENTRY       D09622                      Drug
NAME        Gisadenafil besylate (USAN)
FORMULA     C23H33N7O5S. C6H6O3S
EXACT_MASS  677.2302
MOL_WEIGHT  677.7921
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
REMARK      Chemical structure group: DG01258
EFFICACY    Antidysuria, Phosphodiesterase V inhibitor
COMMENT     Treatment of lower urinary tract symptoms associated with BPH
TARGET      PDE5 [HSA:8654] [KO:K13762]
INTERACTION  
DBLINKS     CAS: 334827-98-4
            PubChem: 124490362
            LigandBox: D09622
ATOM        46
            1   C1x C    16.1700  -26.9500
            2   N1y N    16.1700  -28.3500
            3   C1x C    17.3600  -29.0500
            4   C1x C    18.6200  -28.3500
            5   N1y N    18.6200  -26.9500
            6   C1x C    17.3600  -26.2500
            7   S4a S    19.8100  -26.2500
            8   C1b C    14.9800  -29.0500
            9   C1a C    13.7900  -28.3500
            10  C8y C    21.0000  -26.9500
            11  C8x C    21.0000  -28.3500
            12  N5x N    22.2600  -29.0500
            13  C8y C    23.5200  -28.3500
            14  C8y C    23.5200  -26.9500
            15  C8x C    22.2600  -26.2500
            16  C8y C    24.7100  -26.2500
            17  O2a O    24.7100  -29.0500
            18  C1b C    25.9000  -28.3500
            19  C1a C    27.0900  -29.0500
            20  N5x N    25.9000  -26.9500
            21  C8y C    27.1600  -26.2500
            22  C8y C    27.1600  -24.8500
            23  C8y C    25.9700  -24.1500
            24  N4x N    24.7100  -24.8500
            25  O5x O    25.9700  -22.7500
            26  C8y C    28.4900  -26.6700
            27  N4y N    29.3300  -25.5500
            28  N5x N    28.4900  -24.4300
            29  C1b C    30.7300  -25.5500
            30  C1b C    31.4300  -26.7400
            31  O2a O    32.8300  -26.7400
            32  C1a C    33.5300  -27.9300
            33  C1b C    29.1900  -27.8600
            34  C1a C    30.5900  -27.8600
            35  O1d O    20.5100  -24.9900
            36  O1d O    19.1100  -24.9900
            37  C8x C    30.0300  -33.1100
            38  C8x C    30.0300  -34.5100
            39  C8x C    31.2424  -35.2100
            40  C8x C    32.4549  -34.5100
            41  C8x C    32.4549  -33.1100
            42  C8y C    31.2424  -32.4100
            43  S4a S    31.2424  -31.0100
            44  O1d O    31.2424  -29.6100
            45  O1d O    29.8424  -31.0100
            46  O1d O    32.6424  -31.0100
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   16  24 1
            27   23  25 2
            28   21  26 2
            29   26  27 1
            30   27  28 1
            31   22  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   33  34 1
            37   33  26 1
            38    7  35 2
            39    7  36 2
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   42  43 1
            47   43  44 1
            48   43  45 2
            49   43  46 2
///
ENTRY       D09623                      Drug
NAME        Glembatumumab (USAN/INN)
FORMULA     C6466H9900N1712O2012S46
EXACT_MASS  145195.214
MOL_WEIGHT  145285.0454
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCTVSGGSIS SFNYYWSWIR HHPGKGLEWI GYIYYSGSTY
            SNPSLKSRVT ISVDTSKNQF SLTLSSVTAA DTAVYYCARG YNWNYFDYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK CCVECPPCPA PPVAGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASQSVD NNLVWYQQKP GQAPRLLIYG ASTRATGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ YNNWPPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H97, H146-H202, H259-H319, H365-H423, H221-H'221, H222-H'222, H225-H'225, H228-H'228, L23-L88, L135-L195, H133-L215)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-transmembrane glycoprotein NMB antibody
COMMENT     Monoclonal antibody
TARGET      GPNMB [HSA:10457] [KO:K20732]
DBLINKS     CAS: 1020264-78-1
            PubChem: 124490363
///
ENTRY       D09624                      Drug
NAME        Golnerminogene pradenovec (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Gene therapy product
            Adenovirus serotype 5 (Ad5) vector carrying TNF-alpha [HSA:7124]
            Treatment of solid tumors
DBLINKS     CAS: 957472-14-9
            PubChem: 124490364
///
ENTRY       D09625                      Drug
NAME        Gosogliptin (USAN/INN)
FORMULA     C17H24F2N6O
EXACT_MASS  366.198
MOL_WEIGHT  366.4089
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 869490-23-3
            PubChem: 124490365
            ChEBI: 177858
            PDB-CCD: PF2
            LigandBox: D09625
ATOM        26
            1   C8x C     9.7300  -25.8300
            2   C8x C     9.7300  -27.2300
            3   C8x C    10.9200  -27.9300
            4   N5x N    12.1800  -27.2300
            5   C8y C    12.1800  -25.8300
            6   N5x N    10.9200  -25.1300
            7   N1y N    13.3700  -25.1300
            8   C1x C    14.5600  -25.8300
            9   C1x C    15.8200  -25.1300
            10  N1y N    15.8200  -23.7300
            11  C1x C    14.6300  -23.0300
            12  C1x C    13.3700  -23.7300
            13  C1y C    17.0100  -23.0300
            14  N1x N    18.8300  -21.7000
            15  C1x C    17.4300  -21.7000
            16  C1x C    18.1300  -23.8700
            17  C1y C    19.2500  -23.0300
            18  C5a C    20.4400  -23.7300
            19  N1y N    21.6300  -23.0300
            20  O5a O    20.4400  -25.1300
            21  C1x C    23.4500  -21.7000
            22  C1x C    22.0500  -21.7000
            23  C1x C    22.7500  -23.8700
            24  C1z C    23.8700  -23.0300
            25  X   F    24.5700  -24.2900
            26  X   F    25.2700  -23.0300
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   13  10 1 #Down
            15   14  15 1
            16   15  13 1
            17   13  16 1
            18   16  17 1
            19   14  17 1
            20   17  18 1 #Down
            21   18  19 1
            22   18  20 2
            23   21  22 1
            24   22  19 1
            25   19  23 1
            26   23  24 1
            27   21  24 1
            28   24  25 1
            29   24  26 1
///
ENTRY       D09627                      Drug
NAME        Imagabalin (USAN/INN)
FORMULA     C9H19NO2
EXACT_MASS  173.1416
MOL_WEIGHT  173.2527
REMARK      Chemical structure group: DG01492
EFFICACY    Antianxiety
COMMENT     GABA derivative
            Treatment of general anxiety disorder
DBLINKS     CAS: 610300-07-7
            PubChem: 124490367
            LigandBox: D09627
ATOM        12
            1   C1a C    14.4900  -22.1900
            2   C1b C    15.7024  -21.4900
            3   C1b C    16.9149  -22.1900
            4   C1c C    18.1273  -21.4900
            5   C1b C    19.3397  -22.1900
            6   C1c C    20.5522  -21.4900
            7   C1b C    21.7646  -22.1900
            8   C6a C    22.9770  -21.4900
            9   O6a O    24.1895  -22.1900
            10  C1a C    18.1273  -20.0900
            11  N1a N    20.5522  -20.0903
            12  O6a O    22.9770  -20.0901
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Up
            10    6  11 1 #Down
            11    8  12 2
///
ENTRY       D09628                      Drug
NAME        Imagabalin hydrochloride (USAN)
FORMULA     C9H19NO2. HCl
EXACT_MASS  209.1183
MOL_WEIGHT  209.7136
REMARK      Chemical structure group: DG01492
EFFICACY    Antianxiety
COMMENT     Treatment of general anxiety disorder
DBLINKS     CAS: 610300-00-0
            PubChem: 124490368
            LigandBox: D09628
ATOM        13
            1   C1a C    18.8300  -26.9500
            2   C1b C    20.0200  -26.2500
            3   C1b C    21.2800  -26.9500
            4   C1c C    22.4700  -26.2500
            5   C1b C    23.6600  -26.9500
            6   C1c C    24.9200  -26.2500
            7   C1b C    26.1100  -26.9500
            8   C6a C    27.3000  -26.2500
            9   O6a O    28.5600  -26.9500
            10  C1a C    22.4700  -24.8500
            11  N1a N    24.9200  -24.8500
            12  O6a O    27.3000  -24.8500
            13  X   Cl   31.5000  -25.9000
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4  10 1 #Up
            10    6  11 1 #Down
            11    8  12 2
///
ENTRY       D09629                      Drug
NAME        Imetelstat (USAN/INN)
FORMULA     C148H211N68O53P13S13
EXACT_MASS  4606.8864
MOL_WEIGHT  4610.1866
EFFICACY    Antineoplastic, Telomerase elongation inhibitor
TARGET      TERT [HSA:7015] [KO:K11126]
DBLINKS     CAS: 868169-64-6
            PubChem: 124490369
///
ENTRY       D09630                      Drug
NAME        Imetelstat sodium (USAN)
FORMULA     C148H198N68Na13O53P13S13
EXACT_MASS  4892.6517
MOL_WEIGHT  4895.9504
EFFICACY    Antineoplastic, Telomerase elongation inhibitor
TARGET      TERT [HSA:7015] [KO:K11126]
DBLINKS     CAS: 1007380-31-5
            PubChem: 124490370
///
ENTRY       D09631                      Drug
NAME        Intetumumab (USAN/INN)
FORMULA     C6468H10008N1744O2006S40
EXACT_MASS  145488.3555
MOL_WEIGHT  145577.7523
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSRRL SCAASGFTFS RYTMHWVRQA PGKGLEWVAV ISFDGSNKYY
            VDSVKGRFTI SRDNSENTLY LQVNILRAED TAVYYCAREA RGSYAFDIWG QGTMVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPPFTFG PGTKVDIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H146-H202, H263-H323, H369-H427, H228-H'228, H231-H'231, L23-L88, L135-L195, H222-L215)
  TYPE      Peptide
EFFICACY    Antineoplastic, Angiogenesis inhibitor
COMMENT     Monoclonal antibody
            Treatment of solid tumors
TARGET      ITGAV (CD51) [HSA:3685] [KO:K06487]
DBLINKS     CAS: 725735-28-4
            PubChem: 124490371
///
ENTRY       D09632                      Drug
NAME        Iodine I 124 girentuximab (USAN/INN)
FORMULA     C6460H(10006-x)IxN1718O2018S48
SEQUENCE    (Heavy chain)
            DVKLVESGGG LVKLGGSLKL SCAASGFTFS NYYMSWVRQT PEKRLELVAA INSDGGITYY
            LDTVKGRFTI SRDNAKNTLY LQMSSLKSED TALFYCARHR SGYFSMDYWG QGTSVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIVMTQSQRF MSTTVGDRVS ITCKASQNVV SAVAWYQQKP GQSPKLLIYS ASNRYTGVPD
            RFTGSGSGTD FTLTISNMQS EDLADFFCQQ YSNYPWTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H263-H323, H369-H427, H228-H'228, H231-H'231, L23-L88, L134-L194, H222-L214)
  TYPE      Peptide
EFFICACY    Diagnostic
COMMENT     Monoclonal antibody
            Diagnosis of clear cell renal cancer
TARGET      CA9 [HSA:768] [KO:K01672]
DBLINKS     CAS: 1011710-99-8
            PubChem: 124490372
///
ENTRY       D09633                      Drug
NAME        Lebrikizumab (USAN/INN);
            Lebrikizumab (genetical recombination) (JAN)
FORMULA     C6434H9972N1700O2034S50
EXACT_MASS  145195.5169
MOL_WEIGHT  145285.4411
SEQUENCE    (Heavy chain)
            QVTLRESGPA LVKPTQTLTL TCTVSGFSLS AYSVNWIRQP PGKALEWLAM IWGDGKIVYN
            SALKSRLTIS KDTSKNQVVL TMTNMDPVDT ATYYCAGDGY YPYAMDNWGQ GSLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVMTQSPDS LSVSLGERAT INCRASKSVD SYGNSFMHWY QQKPGQPPKL LIYLASNLES
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCQQNNEDPR TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H95, H145-H201, H259-H319, H365-H423, H224-H'224, H227-H'227, L23-L92, L138-L198, H132-L218)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Antiasthmatic, Anti-IL-13 antibody
COMMENT     Monoclonal antibody
TARGET      IL13 [HSA:3596] [KO:K05435]
DBLINKS     CAS: 953400-68-5
            PubChem: 124490373
///
ENTRY       D09634                      Drug
NAME        Lersivirine (USAN/INN)
FORMULA     C17H18N4O2
EXACT_MASS  310.143
MOL_WEIGHT  310.3504
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 473921-12-9
            PubChem: 124490374
            ChEBI: 177465
            PDB-CCD: ZZE
            LigandBox: D09634
ATOM        23
            1   C8y C    18.7600  -26.9500
            2   C8x C    18.7600  -28.3500
            3   C8y C    19.9500  -29.0500
            4   C8x C    21.2100  -28.3500
            5   C8y C    21.2100  -26.9500
            6   C8x C    19.9500  -26.2500
            7   O2a O    22.4000  -26.2500
            8   C8y C    23.5900  -26.9500
            9   C8y C    23.5900  -28.3500
            10  N4y N    24.9200  -28.7700
            11  N5x N    25.7600  -27.6500
            12  C8y C    24.9200  -26.5300
            13  C3b C    17.5700  -26.2500
            14  C3b C    19.9500  -30.4500
            15  C1b C    24.9200  -25.1300
            16  C1a C    26.1100  -24.4300
            17  C1b C    22.4000  -29.0500
            18  C1a C    22.4000  -30.4500
            19  C1b C    24.9200  -30.1700
            20  C1b C    26.1324  -30.8700
            21  O1a O    26.1324  -32.2700
            22  N3a N    19.9500  -31.8500
            23  N3a N    16.3576  -25.5500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14    1  13 1
            15    3  14 1
            16   12  15 1
            17   15  16 1
            18   17   9 1
            19   17  18 1
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   14  22 3
            24   13  23 3
///
ENTRY       D09635                      Drug
NAME        Linifanib (USAN/INN)
FORMULA     C21H18FN5O
EXACT_MASS  375.1495
MOL_WEIGHT  375.3989
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
INTERACTION  
DBLINKS     CAS: 796967-16-3
            PubChem: 124490375
            ChEBI: 91435
            LigandBox: D09635
ATOM        28
            1   C8x C    13.5100  -21.4200
            2   C8y C    13.5100  -22.8200
            3   C8x C    14.7224  -23.5200
            4   C8x C    15.9349  -22.8200
            5   C8y C    15.9349  -21.4200
            6   C8x C    14.7224  -20.7200
            7   N1b N    17.1660  -20.7090
            8   C5a C    18.3712  -21.4047
            9   N1b N    19.5535  -20.7219
            10  O5a O    18.3716  -22.8196
            11  C8y C    20.7475  -21.4112
            12  C8y C    20.7476  -22.8197
            13  C8x C    21.9601  -23.5196
            14  C8x C    23.1725  -22.8195
            15  C8y C    23.1723  -21.4109
            16  C8x C    21.9598  -20.7111
            17  X   F    19.5146  -23.5321
            18  C1a C    24.3790  -20.7141
            19  C8y C    12.2976  -23.5200
            20  C8y C    11.1021  -22.8296
            21  C8y C     9.8896  -23.5295
            22  C8x C     9.8894  -24.9295
            23  C8x C    11.0849  -25.6199
            24  C8x C    12.2974  -24.9200
            25  C8y C    10.8111  -21.4602
            26  N5x N     9.4188  -21.3137
            27  N4x N     8.8493  -22.5926
            28  N1a N    11.7192  -20.4518
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   12  17 1
            19   15  18 1
            20    2  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 2
            29   26  27 1
            30   21  27 1
            31   25  28 1
///
ENTRY       D09636                      Drug
NAME        Litronesib (USAN/INN)
FORMULA     C23H37N5O4S2
EXACT_MASS  511.2287
MOL_WEIGHT  511.701
EFFICACY    Antineoplastic, Kinesin inhibitor
TARGET      KIF11 [HSA:3832] [KO:K10398]
DBLINKS     CAS: 910634-41-2
            PubChem: 124490376
            LigandBox: D09636
ATOM        34
            1   N1b N    18.4100  -16.8000
            2   C5a C    17.2200  -17.5000
            3   C1d C    16.0300  -16.8000
            4   O5a O    17.2200  -18.9000
            5   C1a C    14.8400  -17.5000
            6   C1a C    16.0300  -15.4000
            7   C1a C    14.7700  -16.1000
            8   C2y C    19.6000  -17.5000
            9   S2x S    20.0200  -18.8300
            10  C1z C    21.4200  -18.8300
            11  N1y N    21.8400  -17.5000
            12  N2x N    20.7200  -16.6600
            13  C5a C    23.0300  -16.8000
            14  C1d C    24.2200  -17.5000
            15  C1a C    25.4100  -16.8000
            16  C1a C    24.2200  -18.9000
            17  C1a C    25.4800  -18.2000
            18  O5a O    23.0300  -15.4000
            19  C8x C    19.3200  -22.4700
            20  C8x C    20.7200  -22.4700
            21  C8x C    21.4200  -21.2800
            22  C8y C    20.7200  -20.0200
            23  C8x C    19.3200  -20.0200
            24  C8x C    18.6200  -21.2800
            25  C1b C    22.1200  -20.0200
            26  N1b N    23.5200  -20.0200
            27  S4a S    24.2200  -21.2100
            28  C1b C    25.6200  -21.2100
            29  C1b C    26.3200  -22.4000
            30  N1b N    27.7200  -22.4000
            31  O3c O    23.0076  -21.9100
            32  O3c O    24.2200  -22.6100
            33  C1b C    28.4200  -23.6124
            34  C1a C    29.8198  -23.6124
BOND        35
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     3   7 1
            7     1   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12   8 2
            12    9   8 1
            13   13  14 1
            14   13  11 1
            15   14  15 1
            16   14  16 1
            17   14  17 1
            18   13  18 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   19  24 2
            25   10  22 1 #Down
            26   10  25 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   27  31 2
            33   27  32 2
            34   30  33 1
            35   33  34 1
///
ENTRY       D09637                      Drug
NAME        Lomitapide (USAN/INN)
FORMULA     C39H37F6N3O2
EXACT_MASS  693.279
MOL_WEIGHT  693.7204
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C10AX12
            Chemical structure group: DG00362
            Product (DG00362): D09638<JP/US>
EFFICACY    Antihyperlipidemic, Microsomal triglyceride transfer protein (MTTP) inhibitor
COMMENT     Treatment of hypercholesterolemia and hypertriglyceridemia
TARGET      MTTP [HSA:4547] [KO:K14463]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 182431-12-5
            PubChem: 124490377
            ChEBI: 72297
            LigandBox: D09637
ATOM        50
            1   C8y C    14.3500  -34.9300
            2   C8y C    14.7700  -36.2600
            3   C8y C    16.1700  -36.2600
            4   C8y C    16.5900  -34.9300
            5   C1z C    15.4700  -34.0900
            6   C8x C    17.0800  -37.3100
            7   C8x C    18.4800  -37.0300
            8   C8x C    18.9000  -35.7000
            9   C8x C    17.9900  -34.6500
            10  C8x C    12.9500  -34.5800
            11  C8x C    12.0400  -35.6300
            12  C8x C    12.4600  -36.9600
            13  C8x C    13.7900  -37.3100
            14  C5a C    14.2800  -33.3900
            15  N1b N    13.0900  -34.0900
            16  O5a O    14.2800  -31.9900
            17  C1b C    11.9000  -33.3900
            18  C1d C    10.7100  -34.0900
            19  X   F     9.5200  -33.3900
            20  X   F    10.7100  -35.4900
            21  X   F     9.5200  -34.7900
            22  C1b C    16.6600  -33.3900
            23  C1b C    17.8500  -34.0900
            24  C1b C    19.0400  -33.3900
            25  C1b C    20.2300  -34.0900
            26  N1y N    21.4200  -33.3900
            27  C1x C    22.6381  -34.0801
            28  C1x C    23.8448  -33.3703
            29  C1y C    23.9034  -31.9703
            30  C1x C    22.6153  -31.2802
            31  C1x C    21.4086  -31.9900
            32  N1b N    25.0857  -31.2957
            33  C5a C    26.2728  -31.9893
            34  C8y C    27.4712  -31.3055
            35  O5a O    26.2657  -33.3899
            36  C8y C    28.6501  -31.9941
            37  C8x C    29.8660  -31.3003
            38  C8x C    29.8732  -29.9003
            39  C8x C    28.6944  -29.2117
            40  C8x C    27.4084  -29.9055
            41  C8y C    28.6429  -33.3899
            42  C8x C    27.4172  -34.0893
            43  C8x C    27.4100  -35.4893
            44  C8y C    28.6189  -36.1955
            45  C8x C    29.8446  -35.4961
            46  C8x C    29.8517  -34.0961
            47  C1d C    28.6118  -37.5899
            48  X   F    28.6047  -38.9898
            49  X   F    30.0118  -37.5899
            50  X   F    27.2118  -37.5899
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    2  13 2
            16   14   5 1
            17   14  15 1
            18   14  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   18  21 1
            24   22  23 1
            25   22   5 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   34  40 1
            45   36  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   41  46 1
            52   44  47 1
            53   47  48 1
            54   47  49 1
            55   47  50 1
///
ENTRY       D09638                      Drug
NAME        Lomitapide mesylate (USAN);
            Lomitapide mesilate (JAN);
            Juxtapid (TN);
            Lojuxta (TN)
FORMULA     C39H37F6N3O2. CH4SO3
EXACT_MASS  789.2671
MOL_WEIGHT  789.8261
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AX12
            Chemical structure group: DG00362
            Product (DG00362): D09638<JP/US>
EFFICACY    Antihyperlipidemic, Microsomal triglyceride transfer protein (MTTP) inhibitor
  DISEASE   Homozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Treatment of hypercholesterolemia and hypertriglyceridemia
TARGET      MTTP [HSA:4547] [KO:K14463]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 202914-84-9
            PubChem: 124490378
            ChEBI: 72299
            LigandBox: D09638
ATOM        55
            1   C1a C    33.9659  -22.7313
            2   S4a S    35.3691  -22.7313
            3   O1d O    36.7724  -22.7313
            4   O1d O    35.3691  -21.3281
            5   O1d O    35.3691  -24.1345
            6   C8y C    15.7257  -23.3680
            7   C8y C    16.1467  -24.7013
            8   C8y C    17.5502  -24.7013
            9   C8y C    17.9712  -23.3680
            10  C1z C    16.8485  -22.5259
            11  C8x C    18.4625  -25.7539
            12  C8x C    19.8659  -25.4732
            13  C8x C    20.2870  -24.1399
            14  C8x C    19.3747  -23.0873
            15  C8x C    14.3222  -23.0171
            16  C8x C    13.4100  -24.0698
            17  C8x C    13.8310  -25.4031
            18  C8x C    15.1643  -25.7539
            19  C5a C    15.6555  -21.8242
            20  N1b N    14.4626  -22.5259
            21  O5a O    15.6555  -20.4207
            22  C1b C    13.2696  -21.8242
            23  C1d C    12.0767  -22.5259
            24  X   F    10.8837  -21.8242
            25  X   F    12.0767  -23.9294
            26  X   F    10.8837  -23.2277
            27  C1b C    18.0414  -21.8242
            28  C1b C    19.2344  -22.5259
            29  C1b C    20.4273  -21.8242
            30  C1b C    21.6203  -22.5259
            31  N1y N    22.8132  -21.8242
            32  C1x C    24.0062  -22.5259
            33  C1x C    25.2693  -21.8242
            34  C1y C    25.2693  -20.4207
            35  C1x C    24.0062  -19.7190
            36  C1x C    22.8132  -20.4207
            37  N1b N    26.4623  -19.7190
            38  C5a C    27.6552  -20.4207
            39  C8y C    28.8482  -19.7190
            40  O5a O    27.6552  -21.8242
            41  C8y C    30.0411  -20.4207
            42  C8x C    31.3042  -19.7190
            43  C8x C    31.3042  -18.3155
            44  C8x C    30.1113  -17.6138
            45  C8x C    28.8482  -18.3155
            46  C8y C    30.0411  -21.8242
            47  C8x C    28.8482  -22.5259
            48  C8x C    28.8482  -23.9294
            49  C8y C    30.0411  -24.6311
            50  C8x C    31.2341  -23.9294
            51  C8x C    31.2341  -22.5259
            52  C1d C    30.0411  -26.0346
            53  X   F    30.0411  -27.4381
            54  X   F    31.4446  -26.0346
            55  X   F    28.6376  -26.0346
BOND        59
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15    6  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19    7  18 2
            20   19  10 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   27  28 1
            29   27  10 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   31  36 1
            39   34  37 1
            40   37  38 1
            41   38  39 1
            42   38  40 2
            43   39  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   39  45 1
            49   41  46 1
            50   46  47 2
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   50  51 2
            55   46  51 1
            56   49  52 1
            57   52  53 1
            58   52  54 1
            59   52  55 1
///
ENTRY       D09639                      Drug
NAME        Losmapimod (USAN/INN)
FORMULA     C22H26FN3O2
EXACT_MASS  383.2009
MOL_WEIGHT  383.4591
EFFICACY    Anti-inflammatory, Mitogen-activated protein kinase inhibitor
COMMENT     Treatment of COPD, major depressive disorder, acute coronary syndrome, neuropathic pain
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 585543-15-3
            PubChem: 124490379
            LigandBox: D09639
ATOM        28
            1   N5x N    15.6800  -19.3200
            2   C8y C    15.6800  -20.7200
            3   C8x C    16.8700  -21.4200
            4   C8x C    18.1300  -20.7200
            5   C8y C    18.1300  -19.3200
            6   C8x C    16.8700  -18.6200
            7   C8y C    14.4900  -21.4200
            8   C8x C    13.3000  -20.7200
            9   C8y C    12.0400  -21.4200
            10  C8x C    12.0400  -22.8200
            11  C8y C    13.2300  -23.5200
            12  C8y C    14.4900  -22.8200
            13  C5a C    19.3200  -18.6200
            14  N1b N    20.5100  -19.3200
            15  C1b C    21.7000  -18.6200
            16  C1d C    22.8900  -19.3200
            17  C1a C    24.0800  -18.6200
            18  C1a C    22.8900  -20.7200
            19  C1a C    24.1500  -20.0200
            20  O5a O    19.3200  -17.2200
            21  C1a C    15.6800  -23.5200
            22  X   F    13.2300  -24.9200
            23  C5a C    10.8500  -20.7200
            24  N1b N     9.6600  -21.4200
            25  C1y C     8.4700  -20.7200
            26  O5a O    10.8500  -19.3200
            27  C1x C     7.7700  -19.5076
            28  C1x C     7.0700  -20.7200
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   13  20 2
            22   12  21 1
            23   11  22 1
            24    9  23 1
            25   23  24 1
            26   24  25 1
            27   23  26 2
            28   25  27 1
            29   25  28 1
            30   27  28 1
///
ENTRY       D09640                      Drug
NAME        Marizomib (USAN/INN)
FORMULA     C15H20ClNO4
EXACT_MASS  313.1081
MOL_WEIGHT  313.7766
SOURCE      Salinispora tropica [TAX:168695]
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
EFFICACY    Antineoplastic, Proteasome inhibitor
TARGET      PSMB1 [HSA:5689] [KO:K02732]
            PSMB2 [HSA:5690] [KO:K02734]
            PSMB5 [HSA:5693] [KO:K02737]
DBLINKS     CAS: 437742-34-2
            PubChem: 124490380
            ChEBI: 48045
            LigandBox: D09640
ATOM        21
            1   C1z C    23.0383  -25.6315
            2   C1z C    23.0383  -27.0321
            3   C1y C    24.3689  -27.4523
            4   C5x C    25.2093  -26.3318
            5   N1x N    24.3689  -25.2113
            6   C7x C    21.6377  -25.6315
            7   O7x O    21.6377  -27.0321
            8   C1c C    23.0383  -24.2308
            9   C1y C    24.2289  -23.5305
            10  C2x C    25.4194  -24.2308
            11  C2x C    26.6800  -23.5305
            12  C1x C    26.6800  -22.1299
            13  C1x C    25.4894  -21.4296
            14  C1x C    24.2289  -22.1299
            15  O6a O    20.6572  -24.6510
            16  C1a C    23.0383  -28.4327
            17  O5x O    26.6099  -26.3318
            18  C1b C    24.7971  -28.7859
            19  C1b C    26.1578  -29.0800
            20  X   Cl   26.5843  -30.4069
            21  O1a O    21.8225  -23.5354
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1 #Down
            6     1   6 1
            7     6   7 1
            8     2   7 1
            9     1   8 1
            10    8   9 1
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 2
            18    2  16 1 #Up
            19    4  17 2
            20    3  18 1 #Down
            21   18  19 1
            22   19  20 1
            23    8  21 1 #Up
///
ENTRY       D09641                      Drug
NAME        Mocetinostat (USAN/INN)
FORMULA     C23H20N6O
EXACT_MASS  396.1699
MOL_WEIGHT  396.4445
REMARK      Chemical structure group: DG01404
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC1 [HSA:3065] [KO:K06067]
            HDAC2 [HSA:3066] [KO:K06067]
            HDAC3 [HSA:8841] [KO:K11404]
            HDAC8 [HSA:55869] [KO:K11405]
            HDAC11 [HSA:79885] [KO:K11418]
DBLINKS     CAS: 726169-73-9
            PubChem: 124490381
            LigandBox: D09641
ATOM        30
            1   C8x C    13.2300  -26.6000
            2   C8x C    13.2300  -25.2000
            3   N5x N    14.4200  -24.5000
            4   C8x C    15.6800  -25.2000
            5   C8y C    15.6800  -26.6000
            6   C8x C    14.4200  -27.3000
            7   C8y C    16.8700  -27.3000
            8   N5x N    18.0600  -26.6000
            9   C8y C    19.3200  -27.3000
            10  N5x N    19.3200  -28.7000
            11  C8x C    18.1300  -29.4000
            12  C8x C    16.8700  -28.7000
            13  N1b N    20.5100  -26.6000
            14  C1b C    21.7000  -27.3000
            15  C8y C    22.8900  -26.6000
            16  C8x C    22.8900  -25.2000
            17  C8x C    24.1500  -24.5000
            18  C8y C    25.3400  -25.2000
            19  C8x C    25.3400  -26.6000
            20  C8x C    24.1500  -27.3000
            21  C5a C    26.5300  -24.5000
            22  N1b N    27.7200  -25.2000
            23  O5a O    26.5300  -23.1000
            24  C8y C    28.9100  -24.5000
            25  C8x C    28.9100  -23.1000
            26  C8x C    30.1700  -22.4000
            27  C8x C    31.3600  -23.1000
            28  C8x C    31.3600  -24.5000
            29  C8y C    30.1700  -25.2000
            30  N1a N    30.1700  -26.6000
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
///
ENTRY       D09642                      Drug
NAME        Modithromycin (USAN/INN)
FORMULA     C43H64N6O11
EXACT_MASS  840.4633
MOL_WEIGHT  841.0019
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Bridged bicyclic macrolide
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     PubChem: 124490382
            LigandBox: D09642
ATOM        60
            1   C1y C    21.5600  -30.3100
            2   C1z C    21.5600  -28.9800
            3   C1y C    20.3700  -31.0100
            4   O2a O    23.1700  -31.7100
            5   C1x C    20.3700  -28.3500
            6   C5x C    20.3700  -32.3400
            7   C1a C    19.3900  -29.9600
            8   C1y C    20.3700  -26.9500
            9   C1y C    19.1800  -33.0400
            10  C2y C    19.1800  -26.3200
            11  C1a C    21.5600  -26.3200
            12  C7x C    17.9900  -32.3400
            13  C1a C    19.1800  -34.4400
            14  C1y C    17.9900  -26.9500
            15  N2b N    19.1800  -24.9200
            16  O7x O    17.9900  -31.0100
            17  O6a O    16.9400  -33.3200
            18  C1y C    17.9900  -28.3500
            19  C1a C    16.8700  -26.3200
            20  C1y C    16.8700  -30.3100
            21  C1z C    16.8700  -28.9800
            22  O2x O    19.1800  -28.3500
            23  C1b C    15.6800  -31.0100
            24  C1a C    15.6100  -29.5400
            25  O1a O    15.6100  -28.3500
            26  C1a C    15.6800  -32.1300
            27  C5a C    20.3700  -24.2200
            28  C1a C    21.5600  -24.9200
            29  O5a O    20.3700  -22.8200
            30  O5x O    21.5600  -33.0400
            31  C1x C    20.7900  -27.6500
            32  C2y C    22.8900  -27.6500
            33  O2x O    22.8900  -28.9800
            34  C1x C    24.0800  -28.3500
            35  N2b N    24.0800  -26.9500
            36  O2a O    24.0800  -25.5500
            37  C1b C    25.2700  -24.8500
            38  C1a C    22.6100  -29.9600
            39  C8y C    26.4600  -25.5500
            40  C8x C    26.4600  -26.9500
            41  C8x C    27.6500  -27.6500
            42  C8y C    28.8400  -26.9500
            43  N5x N    28.8400  -25.5500
            44  C8x C    27.6500  -24.8500
            45  N4y N    30.1000  -27.6500
            46  N5x N    30.2400  -28.9800
            47  C8x C    31.5700  -29.2600
            48  C8x C    32.2700  -28.0700
            49  C8x C    31.3600  -27.0900
            50  C1y C    24.9200  -31.9900
            51  C1y C    24.9200  -33.3900
            52  C1y C    26.1324  -34.0900
            53  C1x C    27.3449  -33.3900
            54  C1y C    27.3449  -31.9900
            55  O2x O    26.1324  -31.2900
            56  C1a C    28.5760  -31.2790
            57  O1a O    23.7076  -34.0900
            58  N1c N    26.1324  -35.4898
            59  C1a C    24.9032  -36.1997
            60  C1a C    27.3280  -36.1802
BOND        64
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   14  19 1 #Up
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   20  23 1 #Down
            23   21  24 1 #Down
            24   21  25 1 #Up
            25   23  26 1
            26   20  21 1
            27   15  27 1
            28   27  28 1
            29   27  29 2
            30    6  30 2
            31   22  31 1
            32   31  32 1
            33    2  33 1
            34   32  34 1
            35   33  34 1
            36   35  32 2
            37   35  36 1
            38   36  37 1
            39    2  38 1 #Down
            40   37  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   45  49 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   50  55 1
            59   50   4 1 #Down
            60   54  56 1 #Down
            61   51  57 1 #Up
            62   52  58 1 #Down
            63   58  59 1
            64   58  60 1
///
ENTRY       D09643                      Drug
NAME        Myeloperoxidase (USAN)
EFFICACY    Antibacterial, Antifungal, Antiviral
COMMENT     See myeloperoxidase [HSA:4353] [KO:K10789] [EC:1.11.2.2]
            Treatment or prevention of infections caused by bacteria, fungi or viruses.
DBLINKS     CAS: 9003-99-0
            PubChem: 124490383
            ChEBI: 8027
///
ENTRY       D09644                      Drug
NAME        Narlaprevir (USAN/INN)
FORMULA     C36H61N5O7S
EXACT_MASS  707.4292
MOL_WEIGHT  707.9638
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 865466-24-6
            PubChem: 124490384
            ChEBI: 173104
            LigandBox: D09644
ATOM        49
            1   C1y C    16.5200  -25.2700
            2   C1x C    16.1000  -26.6000
            3   N1y N    17.2200  -27.4400
            4   C1y C    18.3400  -26.6000
            5   C1y C    17.9200  -25.2700
            6   C1z C    17.2200  -24.0800
            7   C1a C    16.5200  -22.8900
            8   C1a C    17.9200  -22.8900
            9   C5a C    19.5300  -27.3000
            10  N1b N    20.7200  -26.6000
            11  O5a O    19.5300  -28.7000
            12  C1c C    21.9100  -27.3000
            13  C5a C    23.1000  -26.6000
            14  C1b C    21.9100  -28.7000
            15  C1b C    23.1000  -29.4000
            16  C5a C    24.2900  -27.3000
            17  O5a O    23.1000  -25.2000
            18  N1b N    25.4800  -26.6000
            19  O5a O    24.2900  -28.7000
            20  C1y C    26.6700  -27.3000
            21  C1x C    27.3700  -28.5600
            22  C1x C    28.0700  -27.3000
            23  C1b C    23.1000  -30.8000
            24  C1a C    24.2900  -31.5000
            25  C5a C    17.2200  -28.8400
            26  C1c C    16.0300  -29.5400
            27  O5a O    18.4100  -29.5400
            28  N1b N    14.8400  -28.8400
            29  C1d C    16.0300  -30.9400
            30  C1a C    14.8400  -31.6400
            31  C1a C    17.2200  -31.6400
            32  C1a C    16.0300  -32.3400
            33  C5a C    13.6500  -29.5400
            34  N1b N    12.4600  -28.8400
            35  O5a O    13.6500  -30.9400
            36  C1z C    11.2700  -29.5400
            37  C1b C    10.0800  -28.8400
            38  C1x C    10.0800  -30.2400
            39  C1x C    10.0800  -31.6400
            40  C1x C    11.2700  -32.3400
            41  C1x C    12.5300  -31.6400
            42  C1x C    12.5300  -30.2400
            43  S4a S     8.8619  -29.5301
            44  C1d C     7.6805  -28.8350
            45  C1a C     6.4751  -29.5180
            46  O3c O     8.8619  -28.1301
            47  O3c O     8.8619  -30.9301
            48  C1a C     7.6919  -27.4400
            49  C1a C     6.4905  -28.1349
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   1 1
            8     6   7 1
            9     6   8 1
            10    4   9 1 #Up
            11    9  10 1
            12    9  11 2
            13   10  12 1
            14   12  13 1
            15   12  14 1 #Down
            16   14  15 1
            17   13  16 1
            18   13  17 2
            19   16  18 1
            20   16  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  20 1
            25   15  23 1
            26   23  24 1
            27    3  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   26  29 1 #Down
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   28  33 1
            36   33  34 1
            37   33  35 2
            38   34  36 1
            39   36  37 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  36 1
            45   38  36 1
            46   37  43 1
            47   43  44 1
            48   44  45 1
            49   43  46 2
            50   43  47 2
            51   44  48 1
            52   44  49 1
///
ENTRY       D09645                      Drug
NAME        Nelotanserin (USAN/INN)
FORMULA     C18H15BrF2N4O2
EXACT_MASS  436.0346
MOL_WEIGHT  437.2381
EFFICACY    Hypnotic
COMMENT     Treatment of insomnia
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 839713-36-9
            PubChem: 124490385
            ChEBI: 177438
            LigandBox: D09645
ATOM        27
            1   C8y C    15.8200  -24.5000
            2   C8y C    15.8200  -23.1000
            3   C8x C    14.6076  -22.4000
            4   C8x C    13.3951  -23.1000
            5   C8y C    13.3951  -24.5000
            6   C8x C    14.6076  -25.2000
            7   N1b N    17.0324  -22.4000
            8   C5a C    18.2279  -23.0904
            9   N1b N    19.4153  -22.4049
            10  O5a O    18.2280  -24.4997
            11  C8y C    20.6065  -23.0929
            12  C8x C    20.6065  -24.4998
            13  C8x C    21.8189  -25.1998
            14  C8y C    23.0313  -24.4998
            15  C8y C    23.0314  -23.0930
            16  C8x C    21.8190  -22.3929
            17  C8y C    24.2398  -22.3954
            18  C8y C    25.5038  -22.9584
            19  C8x C    26.4299  -21.9302
            20  N5x N    25.7382  -20.7318
            21  N4y N    24.3846  -21.0193
            22  C1a C    23.3212  -20.0614
            23  X   Br   25.7939  -24.3244
            24  O2a O    24.2428  -25.1994
            25  C1a C    24.2428  -26.5994
            26  X   F    17.0324  -25.2000
            27  X   F    12.1640  -25.2110
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 1
            24   21  22 1
            25   18  23 1
            26   14  24 1
            27   24  25 1
            28    1  26 1
            29    5  27 1
///
ENTRY       D09646                      Drug
NAME        Ocriplasmin (USAN/INN);
            Ocriplasmin (genetical recombination) (JAN);
            Jetrea (TN)
FORMULA     C1214H1890N338O348S14
EXACT_MASS  27219.6676
MOL_WEIGHT  27236.9622
REMARK      ATC code: S01XA22
EFFICACY    Cell adhesion molecule, Enzyme (proteolytic)
COMMENT     recombinant C-terminal fragment of human plasmin [EC:3.4.21.7]
            Treatment of symptomatic vitreomacular adhesion
DBLINKS     CAS: 1048016-09-6
            PubChem: 124490386
///
ENTRY       D09647                      Drug
NAME        Omadacycline (USAN)
FORMULA     C29H40N4O7
EXACT_MASS  556.2897
MOL_WEIGHT  556.6505
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA15
            Chemical structure group: DG01198
            Product (DG01198): D09940<US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 389139-89-3
            PubChem: 124490387
            ChEBI: 177758
            LigandBox: D09647
ATOM        40
            1   C8y C    20.6041  -26.9368
            2   C8x C    20.6041  -25.5337
            3   C8y C    21.7966  -24.8322
            4   C8y C    23.0594  -25.5337
            5   C8y C    23.0594  -26.9368
            6   C8y C    21.7966  -27.6383
            7   C1x C    24.2520  -24.8322
            8   C1y C    25.4446  -25.5337
            9   C2y C    25.4446  -26.9368
            10  C5x C    24.2520  -27.6383
            11  C1x C    26.7073  -24.8322
            12  C1y C    27.8999  -25.5337
            13  C1z C    27.8999  -26.9368
            14  C2y C    26.7073  -27.6383
            15  C1y C    29.0925  -24.8322
            16  C2y C    30.3552  -25.5337
            17  C2y C    30.3552  -26.9368
            18  C5x C    29.0925  -27.6383
            19  C1b C    19.4115  -27.6383
            20  N1b N    18.2189  -26.9368
            21  C1b C    17.0263  -27.6383
            22  C1d C    15.8337  -26.9368
            23  C1a C    14.6411  -27.6383
            24  C1a C    15.8337  -25.5337
            25  C1a C    14.5710  -26.2353
            26  O5x O    24.2520  -29.0414
            27  O1a O    26.7073  -29.0414
            28  O1a O    21.7966  -29.0414
            29  O5x O    29.0925  -29.0414
            30  O1a O    27.8999  -28.3398
            31  N1c N    29.0925  -23.4292
            32  C5a C    31.5478  -27.6383
            33  N1a N    32.7404  -26.9368
            34  O5a O    31.5478  -29.0414
            35  N1c N    21.7966  -23.4292
            36  C1a C    20.6041  -22.7277
            37  C1a C    22.9892  -22.7277
            38  O1a O    31.5478  -24.8322
            39  C1a C    27.8999  -22.7277
            40  C1a C    30.2851  -22.7277
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   22  25 1
            29   10  26 2
            30   14  27 1
            31    6  28 1
            32   18  29 2
            33   13  30 1 #Down
            34   15  31 1 #Down
            35   17  32 1
            36   32  33 1
            37   32  34 2
            38    3  35 1
            39   35  36 1
            40   35  37 1
            41   16  38 1
            42   31  39 1
            43   31  40 1
///
ENTRY       D09648                      Drug
NAME        Omecamtiv mecarbil (USAN/INN)
FORMULA     C20H24FN5O3
EXACT_MASS  401.1863
MOL_WEIGHT  401.4347
REMARK      Chemical structure group: DG03108
EFFICACY    Cardiotonic, Myosin activator
COMMENT     Treatment of heart failure, a cardiac inotrope
DBLINKS     CAS: 873697-71-3
            PubChem: 124490388
            ChEBI: 188664
            PDB-CCD: 2OW
            LigandBox: D09648
ATOM        29
            1   C8y C    30.2400  -25.5500
            2   C8x C    30.2400  -24.1500
            3   C8x C    29.0500  -23.4500
            4   C8y C    27.7900  -24.1500
            5   C8x C    27.7900  -25.5500
            6   N5x N    29.0500  -26.2500
            7   N1b N    26.6000  -23.4500
            8   C5a C    25.4100  -24.1500
            9   N1b N    24.2200  -23.4500
            10  O5a O    25.4100  -25.5500
            11  C8y C    23.0300  -24.1500
            12  C8y C    21.8400  -23.4500
            13  C8y C    20.5800  -24.1500
            14  C8x C    20.5800  -25.5500
            15  C8x C    21.7700  -26.2500
            16  C8x C    23.0300  -25.5500
            17  X   F    21.8400  -22.0500
            18  C1a C    31.4300  -26.2500
            19  C1b C    19.3900  -23.4500
            20  N1y N    18.2000  -24.1500
            21  C1x C    17.0100  -23.4500
            22  C1x C    15.7500  -24.1500
            23  N1y N    15.7500  -25.5500
            24  C1x C    16.9400  -26.2500
            25  C1x C    18.2000  -25.5500
            26  C7a C    14.5600  -26.2500
            27  O7a O    13.3700  -25.5500
            28  O6a O    14.5600  -27.6500
            29  C1a C    12.1800  -26.2500
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   12  17 1
            19    1  18 1
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
///
ENTRY       D09650                      Drug
NAME        Orvepitant (USAN/INN)
FORMULA     C31H35F7N4O2
EXACT_MASS  628.2648
MOL_WEIGHT  628.624
REMARK      Chemical structure group: DG01315
EFFICACY    Antianxiety, Antidepressant, Neurokinin NK1 antagonist
COMMENT     Treatment of depression, anxiety and insomnia
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 579475-18-6
            PubChem: 124490390
            LigandBox: D09650
ATOM        44
            1   C8y C    23.7300  -28.2100
            2   C8x C    23.7300  -29.6100
            3   C8y C    24.9200  -30.3100
            4   C8x C    26.1800  -29.6100
            5   C8y C    26.1800  -28.2100
            6   C8x C    24.9200  -27.5100
            7   C1d C    27.3700  -27.5100
            8   X   F    26.6700  -26.3200
            9   X   F    28.0700  -28.7000
            10  X   F    28.6300  -26.8100
            11  C1d C    24.9200  -31.7100
            12  X   F    26.3200  -31.7100
            13  X   F    23.5200  -31.7100
            14  X   F    24.9200  -33.1100
            15  C1c C    22.5400  -27.5100
            16  N1c N    21.3500  -28.2100
            17  C1a C    22.5400  -26.1100
            18  C5a C    20.1600  -27.5100
            19  C1a C    21.3500  -29.6100
            20  N1y N    18.9700  -28.2100
            21  O5a O    20.1600  -26.1100
            22  C1y C    17.7800  -27.5100
            23  C1x C    16.5200  -28.2100
            24  C1y C    16.5200  -29.6100
            25  C1x C    17.7100  -30.3100
            26  C1x C    18.9700  -29.6100
            27  C8y C    17.7800  -26.1100
            28  C8x C    18.9700  -25.4100
            29  C8x C    18.9700  -24.0100
            30  C8y C    17.7800  -23.3100
            31  C8x C    16.5200  -24.0100
            32  C8y C    16.5200  -25.4100
            33  C1a C    15.3300  -26.1100
            34  X   F    17.7800  -21.9100
            35  N1y N    15.3300  -30.3100
            36  C1x C    14.1400  -29.6100
            37  C1y C    12.8800  -30.3100
            38  N1y N    12.8800  -31.7100
            39  C1x C    14.0700  -32.4100
            40  C1x C    15.3300  -31.7100
            41  C1x C    11.5500  -29.8900
            42  C1x C    10.7100  -31.0100
            43  C5x C    11.5500  -32.1300
            44  O5x O    11.1300  -33.4600
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    3  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    1  15 1
            16   15  16 1
            17   15  17 1 #Down
            18   16  18 1
            19   16  19 1
            20   18  20 1
            21   18  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   20  26 1
            28   22  27 1 #Down
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   32  33 1
            36   30  34 1
            37   24  35 1 #Down
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   35  40 1
            44   37  41 1
            45   41  42 1
            46   42  43 1
            47   38  43 1
            48   43  44 2
///
ENTRY       D09651                      Drug
NAME        Orvepitant maleate (USAN)
FORMULA     C31H35F7N4O2. C4H4O4
EXACT_MASS  744.2758
MOL_WEIGHT  744.6962
REMARK      Chemical structure group: DG01315
EFFICACY    Antianxiety, Antidepressant, Neurokinin NK1 antagonist
COMMENT     Treatment of depression, anxiety and insomnia
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 579475-24-4
            PubChem: 124490391
            LigandBox: D09651
ATOM        52
            1   C2b C    35.2200  -26.0434
            2   C2b C    36.8921  -26.0434
            3   C6a C    37.5888  -27.2501
            4   O6a O    38.9820  -27.2501
            5   C6a C    34.5233  -27.2501
            6   O6a O    33.1300  -27.2501
            7   O6a O    36.9016  -28.4400
            8   O6a O    35.2104  -28.4400
            9   C8y C    27.8600  -23.1000
            10  C8x C    27.8600  -24.5000
            11  C8y C    29.0500  -25.2000
            12  C8x C    30.3100  -24.5000
            13  C8y C    30.3100  -23.1000
            14  C8x C    29.0500  -22.4000
            15  C1d C    31.5000  -22.4000
            16  X   F    30.8000  -21.2100
            17  X   F    32.2000  -23.5900
            18  X   F    32.7600  -21.7000
            19  C1d C    29.0500  -26.6000
            20  X   F    30.4500  -26.6000
            21  X   F    27.6500  -26.6000
            22  X   F    29.0500  -28.0000
            23  C1c C    26.6700  -22.4000
            24  N1c N    25.4800  -23.1000
            25  C1a C    26.6700  -21.0000
            26  C5a C    24.2900  -22.4000
            27  C1a C    25.4800  -24.5000
            28  N1y N    23.1000  -23.1000
            29  O5a O    24.2900  -21.0000
            30  C1y C    21.9100  -22.4000
            31  C1x C    20.6500  -23.1000
            32  C1y C    20.6500  -24.5000
            33  C1x C    21.8400  -25.2000
            34  C1x C    23.1000  -24.5000
            35  C8y C    21.9100  -21.0000
            36  C8x C    23.1000  -20.3000
            37  C8x C    23.1000  -18.9000
            38  C8y C    21.9100  -18.2000
            39  C8x C    20.6500  -18.9000
            40  C8y C    20.6500  -20.3000
            41  C1a C    19.4600  -21.0000
            42  X   F    21.9100  -16.8000
            43  N1y N    19.4600  -25.2000
            44  C1x C    18.2700  -24.5000
            45  C1y C    17.0100  -25.2000
            46  N1y N    17.0100  -26.6000
            47  C1x C    18.2000  -27.3000
            48  C1x C    19.4600  -26.6000
            49  C1x C    15.6800  -24.7800
            50  C1x C    14.8400  -25.9000
            51  C5x C    15.6800  -27.0200
            52  O5x O    15.2600  -28.3500
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     1   5 1
            5     5   6 1
            6     3   7 1
            7     5   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 1
            18   11  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
            22    9  23 1
            23   23  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   28  34 1
            35   30  35 1 #Down
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   35  40 1
            42   40  41 1
            43   38  42 1
            44   32  43 1 #Down
            45   43  44 1
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   43  48 1
            51   45  49 1
            52   49  50 1
            53   50  51 1
            54   46  51 1
            55   51  52 2
///
ENTRY       D09653                      Drug
NAME        Piperazine dihydrochloride (USP);
            Piperazine dihydrochloride hydrate
FORMULA     C4H10N2. 2HCl. xH2O
REMARK      ATC code: P02CB01
            Chemical structure group: DG01023
EFFICACY    Anthelmintic
TARGET      GABA-gated chloride channel [KO:K05181 K05195 K05175]
DBLINKS     PubChem: 124490393
            LigandBox: D09653
ATOM        9
            1   C1x C    12.2500  -21.9800
            2   C1x C    12.2500  -23.3800
            3   N1x N    13.4624  -24.0800
            4   C1x C    14.6749  -23.3800
            5   C1x C    14.6749  -21.9800
            6   N1x N    13.4624  -21.2800
            7   X   Cl   17.5000  -22.6800
            8   O0  O    21.9800  -22.6800
            9   X   Cl   17.5000  -22.6800
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
BRACKET     1    16.3100  -23.1700   16.3100  -22.1200
            1    18.1300  -22.1200   18.1300  -23.1700
            1  2
  ORIGINAL  1    7
  REPEAT    1    9
            2    20.3700  -23.1700   20.3700  -22.1200
            2    22.4000  -22.1200   22.4000  -23.1700
            2  x
  ORIGINAL  2    8
  REPEAT    2 
///
ENTRY       D09654                      Drug
NAME        Pixantrone dimaleate (USAN);
            Pixuvri (TN)
FORMULA     C17H19N5O2. (C4H4O4)2
EXACT_MASS  557.1758
MOL_WEIGHT  557.5094
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01727  Anthraquinone antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01DB11
            Chemical structure group: DG00704
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     anthraquinone derivative
            Treatment of Non-Hodgkin's Lymphoma (NHL)
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 144675-97-8
            PubChem: 124490394
            LigandBox: D09654
ATOM        40
            1   N5x N    16.1893  -25.1785
            2   C8x C    16.1893  -26.5695
            3   C8x C    17.3717  -27.2650
            4   C8y C    18.6236  -26.5695
            5   C8y C    18.6236  -25.1785
            6   C8x C    17.3717  -24.4830
            7   C5x C    19.8060  -27.2650
            8   C8y C    20.9884  -26.5695
            9   C8y C    20.9884  -25.1785
            10  C5x C    19.8060  -24.4830
            11  C8y C    22.2403  -27.2650
            12  C8x C    23.4227  -26.5695
            13  C8x C    23.4227  -25.1785
            14  C8y C    22.2403  -24.4830
            15  O5x O    19.8060  -23.0920
            16  O5x O    19.8060  -28.6561
            17  N1b N    22.2403  -23.0920
            18  C1b C    23.4227  -22.3964
            19  N1b N    22.2403  -28.6561
            20  C1b C    23.4227  -29.4211
            21  C1b C    24.6746  -28.7256
            22  N1a N    25.8570  -29.3516
            23  C1b C    24.6746  -23.0920
            24  N1a N    25.8570  -22.3964
            25  C2b C    30.5959  -24.6916
            26  C2b C    28.9266  -24.6916
            27  C6a C    28.2311  -25.8963
            28  O6a O    28.9266  -27.1010
            29  O6a O    30.5959  -27.1010
            30  C6a C    31.2914  -25.8963
            31  O6a O    26.8403  -25.8963
            32  O6a O    32.6822  -25.8963
            33  C2b C    30.5959  -24.6916
            34  C2b C    28.9266  -24.6916
            35  C6a C    28.2311  -25.8963
            36  O6a O    28.9266  -27.1010
            37  O6a O    26.8403  -25.8963
            38  C6a C    31.2914  -25.8963
            39  O6a O    30.5959  -27.1010
            40  O6a O    32.6822  -25.8963
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 2
            19   14  17 1
            20   17  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  23 1
            26   23  24 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   29  30 1
            31   25  30 1
            32   27  31 1
            33   30  32 2
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   39  38 1
            38   33  38 1
            39   35  37 1
            40   38  40 2
BRACKET     1    25.6900  -27.7900   25.6900  -23.9400
            1    33.4600  -23.9400   33.4600  -27.7900
            1  2
  ORIGINAL  1   25  26  27  28  31  30  29  32
  REPEAT    1   33  34  35  36  37  38  39  40
///
ENTRY       D09655                      Drug
NAME        Plinabulin (USAN/INN)
FORMULA     C19H20N4O2
EXACT_MASS  336.1586
MOL_WEIGHT  336.3877
EFFICACY    Antineoplastic
COMMENT     tubulin depolymerizing agent
DBLINKS     CAS: 714272-27-2
            PubChem: 124490395
            ChEBI: 177413
            PDB-CCD: PN6
            LigandBox: D09655
ATOM        25
            1   N1x N    21.2800  -23.8700
            2   C2y C    21.2800  -25.2700
            3   C5x C    22.4924  -25.9700
            4   N1x N    23.7049  -25.2700
            5   C2y C    23.7049  -23.8700
            6   C5x C    22.4924  -23.1700
            7   O5x O    22.4924  -21.7702
            8   O5x O    22.4924  -27.3698
            9   C2b C    20.0676  -25.9700
            10  C8y C    18.8721  -25.2796
            11  C8x C    18.8720  -23.8703
            12  C8x C    17.6596  -23.1703
            13  C8x C    16.4472  -23.8703
            14  C8x C    16.4472  -25.2797
            15  C8x C    17.6596  -25.9796
            16  C2b C    24.9360  -23.1590
            17  C8y C    26.1412  -23.8547
            18  N5x N    26.1412  -25.2547
            19  C8x C    27.4726  -25.6873
            20  N4x N    28.2956  -24.5547
            21  C8y C    27.4726  -23.4220
            22  C1d C    27.8933  -22.1254
            23  C1a C    29.2317  -21.8401
            24  C1a C    26.9388  -21.0658
            25  C1a C    28.2557  -20.7731
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     2   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    5  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   17  21 2
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D09656                      Drug
NAME        Plovamer (USAN)
FORMULA     ((C9H9NO2)w(C9H9NO)x(C6H12N2O)y(C3H5NO)z)n
EFFICACY    Immunomodulator
COMMENT     Treatment of multiple sclerosis
DBLINKS     CAS: 507277-44-3
            PubChem: 124490396
///
ENTRY       D09657                      Drug
NAME        Plovamer acetate (USAN)
FORMULA     ((C9H9NO2)w(C9H9NO)x(C6H12N2O)y(C3H5NO)z)n. (C2H4O2)nx
EFFICACY    Immunomodulator
COMMENT     Treatment of multiple sclerosis
DBLINKS     PubChem: 124490397
///
ENTRY       D09658                      Drug
NAME        Razupenem (USAN/INN)
FORMULA     C18H21N3O4S2
EXACT_MASS  407.0973
MOL_WEIGHT  407.507
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
EFFICACY    Antibiotic
COMMENT     beta-Lactam, carbapenem
INTERACTION  
DBLINKS     CAS: 426253-04-5
            PubChem: 124490398
            LigandBox: D09658
ATOM        27
            1   C1y C    19.1332  -20.6264
            2   C5x C    19.1332  -22.0209
            3   N1y N    20.5277  -22.0209
            4   C1y C    20.5277  -20.6264
            5   C2y C    21.8525  -22.4392
            6   C2y C    22.6892  -21.3236
            7   C1y C    21.8525  -20.2080
            8   C1c C    17.9479  -19.9291
            9   C1a C    16.7626  -20.6264
            10  O5x O    17.9479  -22.7181
            11  O1a O    17.9479  -18.5347
            12  C1a C    22.2788  -18.8803
            13  C6a C    22.2788  -23.7670
            14  O6a O    23.6733  -23.7670
            15  O6a O    21.4558  -24.8955
            16  S2a S    24.3625  -21.3236
            17  C8y C    25.0598  -22.5313
            18  S2x S    24.6785  -23.8504
            19  C8x C    25.8144  -24.6234
            20  C8y C    26.9007  -23.7820
            21  N5x N    26.4363  -22.4889
            22  C2y C    28.2089  -24.1628
            23  C2x C    28.6534  -25.5001
            24  C1y C    30.0622  -25.4911
            25  N1x N    30.4889  -24.1484
            26  C1x C    29.3438  -23.3277
            27  C1a C    30.9030  -26.6328
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     8   1 1
            10    8   9 1
            11   10   2 2
            12    8  11 1 #Up
            13    7  12 1 #Up
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17    6  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   17  21 2
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   24  27 1 #Up
///
ENTRY       D09659                      Drug
NAME        Rilotumumab (USAN/INN)
FORMULA     C6464H9932N1708O2010S46
EXACT_MASS  145115.4623
MOL_WEIGHT  145205.2525
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCTVSGGSIS IYYWSWIRQP PGKGLEWIGY VYYSGSTNYN
            PSLKSRVTIS VDTSKNQFSL KLNSVTAADT AVYYCARGGY DFWSGYFDYW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP APPVAGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTFR
            VVSVLTVVHQ DWLNGKEYKC KVSNKGLPAP IEKTISKTKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPMLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASQSVD SNLAWYRQKP GQAPRLLIYG ASTRATGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ YINWPPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H95, H147-H203, H260-H320, H366-H424, H222-H'222, H223-H'223, H226-H'226, H229-H'339, L23-L88, L135-L195, H134-L215)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-hepatocyte growth factor antibody
COMMENT     Monoclonal antibody
TARGET      HGF [HSA:3082] [KO:K05460]
DBLINKS     CAS: 872514-65-3
            PubChem: 124490399
///
ENTRY       D09660                      Drug
NAME        Rindopepimut (USAN)
EFFICACY    Antineoplastic
COMMENT     tumor-specific peptide vaccine
            Immunotherapy for glioblastoma multiforme and potentially other tumor types
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 946156-74-7
            PubChem: 124490400
///
ENTRY       D09661                      Drug
NAME        Rintatolimod (USAN/INN)
FORMULA     ((C10H11N4O7P)13)n. ((C9H12N3O7P)12(C9H11N2O8P))n
EFFICACY    Antiviral, Toll-like receptor agonist
COMMENT     Treatment of chronic fatigue syndrome
TARGET      TLR3 (CD283) [HSA:7098] [KO:K05401]
DBLINKS     CAS: 38640-92-5
            PubChem: 124490401
///
ENTRY       D09662                      Drug
NAME        Rontalizumab (USAN/INN)
FORMULA     C6486H9990N1722O2026S44
EXACT_MASS  145825.9336
MOL_WEIGHT  145915.9026
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCATSGYTFT EYIIHWVRQA PGKGLEWVAS INPDYDITNY
            NQRFKGRFTI SLDKSKRTAY LQMNSLRAED TAVYYCASWI SDFFDYWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSVS TSSYSYMHWY QQKPGKAPKV LISYASNLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQHSWGIPR TFGQGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H144-H200, H261-H321, H367-H425, H226-H'226, H229-H'229, L23-L92, L138-L198, H220-L218)
  TYPE      Peptide
EFFICACY    Immunosuppressant, Anti-IFN-alpha antibody
COMMENT     Monoclonal antibody
            Treatment of systemic lupus erythematosus (SLE)
TARGET      IFNA [HSA:3439 3440 3441 3442 3443 3444 3445 3446 3447 3448 3449 3451 3452] [KO:K05414]
DBLINKS     CAS: 948570-30-7
            PubChem: 124490402
///
ENTRY       D09663                      Drug
NAME        Rozrolimupab (USAN)
EFFICACY    Bleeding (hemolysis) suppressant, Anti-RhD antibody
COMMENT     Polyclonal antibody
            Treatment of immune thrombocytopenia purpura (ITP), prevention of isoimmunization in Rh-negative pregnant women
TARGET      RHD (CD240D) [HSA:6007] [KO:K06579]
DBLINKS     CAS: 909402-77-3
            PubChem: 124490403
///
ENTRY       D09664                      Drug
NAME        Saracatinib (USAN/INN)
FORMULA     C27H32ClN5O5
EXACT_MASS  541.2092
MOL_WEIGHT  542.0265
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01418
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      ABL1 [HSA:25] [KO:K06619]
            SRC [HSA:6714] [KO:K05704]
INTERACTION  
DBLINKS     CAS: 379231-04-6
            PubChem: 124490404
            ChEBI: 47458
            PDB-CCD: H8H
            LigandBox: D09664
ATOM        38
            1   C8x C    24.3650  -20.3757
            2   C8y C    24.3650  -18.9754
            3   C8x C    25.5553  -18.2752
            4   C8y C    26.8156  -18.9754
            5   C8y C    26.8156  -20.3757
            6   C8y C    25.5553  -21.0759
            7   N5x N    28.0059  -18.2752
            8   C8x C    29.1962  -18.9754
            9   N5x N    29.1962  -20.3757
            10  C8y C    28.0059  -21.0759
            11  O2a O    25.5553  -22.4762
            12  N1b N    28.0059  -22.4762
            13  C8y C    29.1962  -23.1764
            14  C1y C    24.3650  -23.1764
            15  C1x C    24.3650  -24.5767
            16  C1x C    23.1047  -25.2769
            17  O2x O    21.9144  -24.5767
            18  C1x C    21.9144  -23.1764
            19  C1x C    23.1047  -22.4762
            20  O2a O    23.1747  -18.2752
            21  C1b C    21.9844  -18.9754
            22  C1b C    20.7941  -18.2752
            23  N1y N    19.6039  -18.9754
            24  C1x C    19.6039  -20.3757
            25  C1x C    18.3436  -21.0759
            26  N1y N    17.1533  -20.3757
            27  C1x C    17.1533  -18.9754
            28  C1x C    18.3436  -18.2752
            29  C1a C    15.9630  -21.0759
            30  C8y C    30.3865  -22.4762
            31  C8x C    31.6468  -23.1764
            32  C8x C    31.6468  -24.5767
            33  C8y C    30.4565  -25.2769
            34  C8y C    29.1962  -24.5767
            35  X   Cl   30.3865  -21.0759
            36  O2x O    30.1064  -26.6773
            37  C1x C    28.7761  -26.8173
            38  O2x O    28.1459  -25.4870
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   10  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 1
            33   13  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   13  34 1
            39   30  35 1
            40   33  36 1
            41   36  37 1
            42   37  38 1
            43   34  38 1
///
ENTRY       D09665                      Drug
NAME        Saracatinib difumarate (USAN)
FORMULA     C27H32ClN5O5. (C4H4O4)2
EXACT_MASS  773.2311
MOL_WEIGHT  774.1708
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01418
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      ABL1 [HSA:25] [KO:K06619]
            SRC [HSA:6714] [KO:K05704]
INTERACTION  
DBLINKS     CAS: 893428-72-3
            PubChem: 124490405
            LigandBox: D09665
ATOM        54
            1   C8x C    18.9000  -20.3700
            2   C8y C    18.9000  -18.9700
            3   C8x C    20.0900  -18.2700
            4   C8y C    21.3500  -18.9700
            5   C8y C    21.3500  -20.3700
            6   C8y C    20.0900  -21.0700
            7   N5x N    22.5400  -18.2700
            8   C8x C    23.7300  -18.9700
            9   N5x N    23.7300  -20.3700
            10  C8y C    22.5400  -21.0700
            11  O2a O    20.0900  -22.4700
            12  N1b N    22.5400  -22.4700
            13  C8y C    23.7300  -23.1700
            14  C1y C    18.9000  -23.1700
            15  C1x C    18.9000  -24.5700
            16  C1x C    17.6400  -25.2700
            17  O2x O    16.4500  -24.5700
            18  C1x C    16.4500  -23.1700
            19  C1x C    17.6400  -22.4700
            20  O2a O    17.7100  -18.2700
            21  C1b C    16.5200  -18.9700
            22  C1b C    15.3300  -18.2700
            23  N1y N    14.1400  -18.9700
            24  C1x C    14.1400  -20.3700
            25  C1x C    12.8800  -21.0700
            26  N1y N    11.6900  -20.3700
            27  C1x C    11.6900  -18.9700
            28  C1x C    12.8800  -18.2700
            29  C1a C    10.5000  -21.0700
            30  C8y C    24.9200  -22.4700
            31  C8x C    26.1800  -23.1700
            32  C8x C    26.1800  -24.5700
            33  C8y C    24.9900  -25.2700
            34  C8y C    23.7300  -24.5700
            35  X   Cl   24.9200  -21.0700
            36  O2x O    24.6400  -26.6700
            37  C1x C    23.3100  -26.8100
            38  O2x O    22.6800  -25.4800
            39  O6a O    29.2600  -22.7500
            40  C6a C    30.4724  -22.0500
            41  C2b C    31.6849  -22.7500
            42  C2b C    32.8973  -22.0500
            43  C6a C    34.1097  -22.7500
            44  O6a O    35.3222  -22.0500
            45  O6a O    30.4724  -20.6502
            46  O6a O    34.1097  -24.1499
            47  O6a O    29.2600  -22.7500
            48  C6a C    30.4724  -22.0500
            49  C2b C    31.6849  -22.7500
            50  C2b C    32.8973  -22.0500
            51  C6a C    34.1097  -22.7500
            52  O6a O    35.3222  -22.0500
            53  O6a O    34.1097  -24.1499
            54  O6a O    30.4724  -20.6502
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   10  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 1
            33   13  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   13  34 1
            39   30  35 1
            40   33  36 1
            41   36  37 1
            42   37  38 1
            43   34  38 1
            44   39  40 1
            45   40  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 1
            49   40  45 2
            50   43  46 2
            51   47  48 1
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   51  52 1
            56   48  54 2
            57   51  53 2
BRACKET     1    27.8600  -24.6400   27.8600  -20.0200
            1    36.4700  -20.0200   36.4700  -24.6400
            1  2
  ORIGINAL  1   39  40  41  42  43  44  46  45
  REPEAT    1   47  48  49  50  51  52  53  54
///
ENTRY       D09666                      Drug
NAME        Selumetinib (USAN/INN)
FORMULA     C17H15BrClFN4O3
EXACT_MASS  456
MOL_WEIGHT  457.6814
CLASS       Antineoplastic
             DG03137  MEK inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03184  UGT1A3 substrate
REMARK      ATC code: L01EE04
            Chemical structure group: DG01414
            Product (DG01414): D10024<US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A1 [HSA:54658], UGT1A3 [HSA:54659]; CYP2C19 [HSA:1557], CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2E1 [HSA:1571], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 606143-52-6
            PubChem: 124490406
            ChEBI: 90227
            PDB-CCD: 3EW
            LigandBox: D09666
ATOM        27
            1   C8y C    27.5800  -23.9400
            2   C8y C    27.5800  -25.3400
            3   C8x C    26.3900  -26.0400
            4   C8y C    25.1300  -25.3400
            5   C8y C    25.1300  -23.9400
            6   C8y C    26.3900  -23.2400
            7   N5x N    28.9100  -23.5200
            8   C8x C    29.7500  -24.6400
            9   N4y N    28.9100  -25.8300
            10  X   F    26.3900  -21.8400
            11  N1b N    23.9400  -23.2400
            12  C5a C    23.9400  -26.1100
            13  N1b N    22.6800  -25.4100
            14  O5a O    23.9400  -27.5100
            15  O2a O    21.5600  -26.0400
            16  C1b C    20.3000  -25.4100
            17  C8y C    23.9400  -21.8400
            18  C8y C    22.7500  -21.1400
            19  C8x C    22.7500  -19.7400
            20  C8y C    23.9400  -19.0400
            21  C8x C    25.1300  -19.7400
            22  C8x C    25.1300  -21.1400
            23  X   Br   23.9400  -17.6400
            24  X   Cl   21.4900  -21.8400
            25  C1a C    29.3300  -27.1600
            26  C1b C    19.1100  -26.0400
            27  O1a O    17.9200  -25.4100
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12    5  11 1
            13    4  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   18  24 1
            27    9  25 1
            28   16  26 1
            29   26  27 1
///
ENTRY       D09667                      Drug
NAME        Setileuton (USAN/INN)
FORMULA     C22H17F4N3O4
EXACT_MASS  463.1155
MOL_WEIGHT  463.3817
EFFICACY    Antiasthmatic, Arachidonate 5-lipoxygenase inhibitor
COMMENT     Treatment of asthma
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 910656-27-8
            PubChem: 124490407
            LigandBox: D09667
ATOM        33
            1   C8y C    18.9973  -26.2366
            2   C8x C    18.9973  -27.6396
            3   C8y C    20.1899  -28.3412
            4   O7x O    21.4527  -27.6396
            5   C8y C    21.4527  -26.2366
            6   C8y C    20.1899  -25.5350
            7   C8x C    22.6453  -25.5350
            8   C8y C    22.6453  -24.1319
            9   C8x C    21.4527  -23.4304
            10  C8x C    20.1899  -24.1319
            11  C1b C    23.8379  -23.4304
            12  N1b N    25.0305  -24.1319
            13  C8y C    26.2231  -23.4304
            14  N5x N    28.0472  -22.0975
            15  N5x N    26.6441  -22.0975
            16  O2x O    27.3456  -24.2722
            17  C8y C    28.4681  -23.4304
            18  C1d C    29.6607  -24.1319
            19  C1d C    30.8533  -23.4304
            20  O6a O    20.1899  -29.7443
            21  C8y C    17.8047  -25.5350
            22  C8x C    17.8047  -24.1319
            23  C8x C    16.5419  -23.4304
            24  C8y C    15.3493  -24.1319
            25  C8x C    15.3493  -25.5350
            26  C8x C    16.5419  -26.2366
            27  X   F    14.1566  -23.4304
            28  C1b C    28.9592  -25.3246
            29  X   F    32.0459  -24.1319
            30  O1a O    30.3622  -25.3470
            31  C1a C    29.6508  -26.5453
            32  X   F    30.8536  -22.0501
            33  X   F    32.0657  -22.7304
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   14  15 1
            16   15  13 2
            17   13  16 1
            18   16  17 1
            19   14  17 2
            20   17  18 1
            21   18  19 1
            22    3  20 2
            23    1  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
            30   24  27 1
            31   18  28 1 #Down
            32   19  29 1
            33   18  30 1 #Up
            34   28  31 1
            35   19  32 1
            36   19  33 1
///
ENTRY       D09668                      Drug
NAME        Sifalimumab (USAN/INN)
FORMULA     C6396H9918N1714O2006S42
EXACT_MASS  144177.5032
MOL_WEIGHT  144266.1963
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYSISWVRQA PGQGLEWMGW ISVYNGNTNY
            AQKFQGRVTM TTDTSTSTAY LELRSLRSDD TAVYYCARDP IAAGYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS STYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPRTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H143-H199, H260-H320, H366-H424, H225-H'225, H228-H'228, L23-L89, L135-L195, H219-L215)
  TYPE      Peptide
EFFICACY    Immunosuppressant, Anti-IFN-alpha antibody
COMMENT     Monoclonal antibody
            Treatment of SLE, dermatomyositis, and polymyositis
TARGET      IFNA [HSA:3439 3440 3441 3442 3443 3444 3445 3446 3447 3448 3449 3451 3452] [KO:K05414]
DBLINKS     CAS: 1006877-41-3
            PubChem: 124490408
///
ENTRY       D09669                      Drug
NAME        Siltuximab (USAN/INN);
            Sylvant (TN)
FORMULA     C6450H9932N1688O2016S50
EXACT_MASS  144891.2586
MOL_WEIGHT  144981.2251
SEQUENCE    (Heavy chain)
            EVQLVESGGK LLKPGGSLKL SCAASGFTFS SFAMSWFRQS PEKRLEWVAE ISSGGSYTYY
            PDTVTGRFTI SRDNAKNTLY LEMSSLRSED TAMYYCARGL WGYYALDYWG QGTSVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            QIVLIQSPAI MSASPGEKVT MTCSASSSVS YMYWYQQKPG SSPRLLIYDT SNLASGVPVR
            FSGSGSGTSY SLTISRMEAE DAATYYCQQW SGYPYTFGGG TKLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H146-H202, H263-H323, H369-H427, H228-H'228, H231-H'231, L23-L87, L133-L193, H222-L213)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC11
            Product: D09669<US>
EFFICACY    Immunomodulator, Anti-IL-6 antibody
  DISEASE   Castleman's disease [DS:H01479]
COMMENT     Monoclonal antibody
TARGET      IL6 [HSA:3569] [KO:K05405]
INTERACTION  
DBLINKS     CAS: 541502-14-1
            PubChem: 124490409
///
ENTRY       D09670                      Drug
NAME        Sotatercept (USAN/INN)
FORMULA     C3448H5264N920O1058S42
EXACT_MASS  77829.4657
MOL_WEIGHT  77878.949
SEQUENCE    ILGRSETQEC LFFNANWEKD RTNQTGVEPC YGDKDKRRHC FATWKNISGS IEIVKQGCWL
            DDINCYDRTD CVEKKDSPEV YFCCCEGNMC NEKFSYFPEM EVTQPTSNPV TPKPPTGGGT
            HTCPPCPAPE LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE
            VHNAKTKPRE EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPVPIE KTISKAKGQP
            REPQVYTLPP SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS
            FFLYSKLTVD KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPGK
            (Disulfide bridge: 10-40, 30-58, 65-84, 71-83, 85-90, 158-218, 264-322, 123-123', 126-126')
  TYPE      Peptide
EFFICACY    Anti-anemic, Bone anabolic
COMMENT     Fusion protein (extracellular domain of the activin receptor 2A and Fc of IgG1)
            Red cell maturation agent for the treatment of anemia, and bone anabolic agent for the treatment of cancer-related bone loss
TARGET      ACVR2A [HSA:92] [KO:K04670]
DBLINKS     CAS: 1001080-50-7
            PubChem: 124490410
///
ENTRY       D09671                      Drug
NAME        Sotrastaurin (USAN/INN)
FORMULA     C25H22N6O2
EXACT_MASS  438.1804
MOL_WEIGHT  438.4812
REMARK      Chemical structure group: DG01406
EFFICACY    Antipsoriatic, Immunosuppressant, Protein kinase C inhibitor
COMMENT     Transplantation, T-cell mediated acute or chronic inflammatory diseases or disorders, or autoimmune diseases
TARGET      PRKCD [HSA:5580] [KO:K06068]
            PRKCE [HSA:5581] [KO:K18050]
            PRKCH [HSA:5583] [KO:K18051]
            PRKCQ [HSA:5588] [KO:K18052]
DBLINKS     CAS: 425637-18-9
            PubChem: 124490411
            ChEBI: 90531
            PDB-CCD: LW4
            LigandBox: D09671
ATOM        33
            1   C2y C    14.0700  -23.4500
            2   C2y C    14.0700  -22.0500
            3   C5x C    12.7400  -21.6300
            4   N1x N    11.9000  -22.7500
            5   C5x C    12.7400  -23.8700
            6   C8y C    15.2600  -24.1500
            7   C8y C    15.2600  -25.5500
            8   C8y C    16.4500  -26.2500
            9   N5x N    17.7100  -25.5500
            10  C8y C    17.7100  -24.1500
            11  N5x N    16.4500  -23.4500
            12  C8x C    14.0700  -26.2500
            13  C8x C    14.0700  -27.6500
            14  C8x C    15.2600  -28.3500
            15  C8x C    16.4500  -27.6500
            16  C8y C    15.2600  -21.3500
            17  C8y C    15.2600  -19.9500
            18  C8x C    16.5900  -21.7700
            19  N4x N    17.4300  -20.6500
            20  C8y C    16.5900  -19.5300
            21  C8x C    16.8924  -18.1631
            22  C8x C    15.8598  -17.2177
            23  C8x C    14.5298  -17.6377
            24  C8x C    14.2274  -19.0046
            25  O5x O    12.3120  -20.2970
            26  O5x O    12.3120  -25.2030
            27  N1y N    18.9166  -23.4400
            28  C1x C    20.1263  -24.1253
            29  C1x C    21.3330  -23.4155
            30  N1y N    21.3216  -22.0155
            31  C1x C    20.1119  -21.3302
            32  C1x C    18.9052  -22.0401
            33  C1a C    22.5336  -21.3023
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    7  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    8  15 2
            17    6   1 1
            18   16   2 1
            19   17  16 1
            20   16  18 2
            21   18  19 1
            22   19  20 1
            23   17  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   17  24 2
            29    3  25 2
            30    5  26 2
            31   10  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   27  32 1
            38   30  33 1
///
ENTRY       D09672                      Drug
NAME        Sulopenem etzadroxil (USAN)
FORMULA     C19H27NO7S3
EXACT_MASS  477.095
MOL_WEIGHT  477.6152
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01486  Penem
REMARK      Chemical structure group: DG01213
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, penem
TARGET      penicillin binding protein
DBLINKS     PubChem: 124490412
            LigandBox: D09672
ATOM        30
            1   C1y C     4.2000  -12.8100
            2   C5x C     4.2000  -14.2100
            3   N1y N     5.4600  -14.2100
            4   C1y C     5.4600  -12.8100
            5   C2y C     6.7900  -14.6300
            6   C2y C     7.5600  -13.5800
            7   S2x S     6.7900  -12.3900
            8   C1c C     3.0100  -12.1100
            9   C1a C     1.7500  -12.8100
            10  O5x O     3.0100  -14.9100
            11  O1a O     3.0100  -10.7100
            12  C7a C     6.7900  -16.0300
            13  O7a O     7.9800  -16.7300
            14  O6a O     5.6000  -16.7300
            15  C1b C     9.1700  -16.0300
            16  O7a O    10.3600  -16.7300
            17  C7a C    11.5500  -16.0300
            18  C1c C    12.7400  -16.7300
            19  O6a O    11.5500  -14.6300
            20  C1b C    13.9300  -16.0300
            21  C1b C    12.7400  -18.1300
            22  C1a C    13.9300  -18.8300
            23  C1a C    15.1200  -16.7300
            24  S2a S     8.9600  -13.5800
            25  C1y C     9.5900  -12.3200
            26  C1x C     9.1000  -10.9900
            27  S2x S    10.2900  -10.0800
            28  C1x C    11.4800  -10.9200
            29  C1x C    11.0600  -12.3200
            30  O3c O    10.2633   -8.6803
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     1   8 1
            10    8   9 1
            11    2  10 2
            12    8  11 1 #Up
            13    5  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   18  21 1
            23   21  22 1
            24   20  23 1
            25    6  24 1
            26   25  24 1 #Down
            27   25  26 1
            28   27  26 1 #Down
            29   27  28 1
            30   28  29 1
            31   25  29 1
            32   27  30 2
///
ENTRY       D09673                      Drug
NAME        Tafamidis (JAN/USAN/INN);
            Vyndamax (TN);
            Vynmac (TN)
FORMULA     C14H7Cl2NO3
EXACT_MASS  306.9803
MOL_WEIGHT  308.1163
REMARK      Therapeutic category: 2190
            ATC code: N07XX08
            Chemical structure group: DG01009
            Product (DG01009): D09673<JP> D09674<JP/US>
EFFICACY    Amyloidogenesis suppressant
  DISEASE   Hereditary transthyretin-mediated amyloidosis [DS:H00845]
COMMENT     Tafamidis stabilizes tetrameric form of the transthyretin [HSA:7276]
            Treatment of transthyretin-associated amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731]
INTERACTION  
DBLINKS     CAS: 594839-88-0
            PubChem: 124490413
            ChEBI: 78538
            PDB-CCD: 3MI
            LigandBox: D09673
ATOM        20
            1   C8y C    22.8900  -27.3000
            2   C8y C    22.8900  -28.7000
            3   C8x C    24.1024  -29.4000
            4   C8x C    25.3149  -28.7000
            5   C8y C    25.3149  -27.3000
            6   C8x C    24.1024  -26.6000
            7   O2x O    21.5585  -26.8674
            8   C8y C    20.7356  -28.0000
            9   N5x N    21.5585  -29.1326
            10  C8y C    19.3200  -28.0000
            11  C6a C    26.5460  -26.5890
            12  O6a O    27.7512  -27.2847
            13  O6a O    26.5457  -25.2001
            14  C8x C    18.6200  -26.7876
            15  C8y C    17.2200  -26.7876
            16  C8x C    16.5200  -28.0000
            17  C8y C    17.2200  -29.2124
            18  C8x C    18.6200  -29.2124
            19  X   Cl   16.5296  -25.5921
            20  X   Cl   16.5296  -30.4079
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12    5  11 1
            13   11  12 1
            14   11  13 2
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   10  18 2
            21   15  19 1
            22   17  20 1
///
ENTRY       D09674                      Drug
NAME        Tafamidis meglumine (JAN/USAN);
            Vyndaqel (TN)
FORMULA     C14H7Cl2NO3. C7H17NO5
EXACT_MASS  502.091
MOL_WEIGHT  503.3299
REMARK      Therapeutic category: 1290 2190
            ATC code: N07XX08
            Chemical structure group: DG01009
            Product (DG01009): D09673<JP> D09674<JP/US>
EFFICACY    Amyloidogenesis suppressant
  DISEASE   Hereditary transthyretin-mediated amyloidosis [DS:H00845]
COMMENT     Tafamidis stabilizes tetrameric form of the transthyretin [HSA:7276]
            Treatment of transthyretin-associated amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731]
INTERACTION  
DBLINKS     CAS: 951395-08-7
            PubChem: 124490414
            ChEBI: 79345
            LigandBox: D09674
ATOM        33
            1   C8y C    12.3900  -25.9000
            2   C8y C    12.3900  -27.3000
            3   C8x C    13.6500  -28.0000
            4   C8x C    14.8400  -27.3000
            5   C8y C    14.8400  -25.9000
            6   C8x C    13.6500  -25.2000
            7   O2x O    11.0600  -25.4800
            8   C8y C    10.2200  -26.6000
            9   N5x N    11.0600  -27.7200
            10  C8y C     8.8200  -26.6000
            11  C6a C    16.0300  -25.2000
            12  O6a O    17.2900  -25.9000
            13  O6a O    16.0300  -23.8000
            14  C8x C     8.1200  -25.4100
            15  C8y C     6.7200  -25.4100
            16  C8x C     6.0200  -26.6000
            17  C8y C     6.7200  -27.8600
            18  C8x C     8.1200  -27.8600
            19  X   Cl    6.0200  -24.2200
            20  X   Cl    6.0200  -29.0500
            21  C1a C    20.5800  -26.8800
            22  N1b N    21.7924  -26.1800
            23  C1b C    23.0049  -26.8800
            24  C1c C    24.2173  -26.1800
            25  C1c C    25.4297  -26.8800
            26  C1c C    26.6422  -26.1800
            27  C1c C    27.8546  -26.8800
            28  C1b C    29.0670  -26.1800
            29  O1a O    30.2795  -26.8800
            30  O1a O    24.2173  -24.7800
            31  O1a O    25.4297  -28.2799
            32  O1a O    26.6422  -24.7803
            33  O1a O    27.8546  -28.2800
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12    5  11 1
            13   11  12 1
            14   11  13 2
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   10  18 2
            21   15  19 1
            22   17  20 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  30 1 #Down
            32   25  31 1 #Down
            33   26  32 1 #Down
            34   27  33 1 #Up
///
ENTRY       D09675                      Drug
NAME        Taliglucerase alfa (USAN/INN);
            Alfataliglucerase;
            Elelyso (TN);
            Uplyso (TN)
FORMULA     C2580H3918N680O727S17
EXACT_MASS  56602.5769
MOL_WEIGHT  56637.9397
SEQUENCE    EFARPCIPKS FGYSSVVCVC NATYCDSFDP PTFPALGTFS RYESTRSGRR MELSMGPIQA
            NHTGTGLLLT LQPEQKFQKV KGFGGAMTDA AALNILALSP PAQNLLLKSY FSEEGIGYNI
            IRVPMASCDF SIRTYTYADT PDDFQLHNFS LPEEDTKLKI PLIHRALQLA QRPVSLLASP
            WTSPTWLKTN GAVNGKGSLK GQPGDIYHQT WARYFVKFLD AYAEHKLQFW AVTAENEPSA
            GLLSGYPFQC LGFTPEHQRD FIARDLGPTL ANSTHHNVRL LMLDDQRLLL PHWAKVVLTD
            PEAAKYVHGI AVHWYLDFLA PAKATLGETH RLFPNTMLFA SEACVGSKFW EQSVRLGSWD
            RGMQYSHSII TNLLYHVVGW TDWNLALNPE GGPNWVRNFV DSPIIVDITK DTFYKQPMFY
            HLGHFSKFIP EGSQRVGLVA SQKNDLDAVA LMHPDGSAVV VVLNRSSKDV PLTIKDPAVG
            FLETISPGYS IHTYLWHRQD LLVDTM
            (Disulfide bridge: 6-18, 20-25)
  TYPE      Peptide
REMARK      ATC code: A16AB11
            Product: D09675<US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (glucocerebrosidase)
  DISEASE   Type 1 Gaucher disease [DS:H00126]
COMMENT     Enzyme replacement therapy product
TARGET      GBA* [HSA_VAR:2629v1] [HSA:2629] [KO:K01201]
  NETWORK   N10017  Replacement of deficient GBA
DBLINKS     CAS: 37228-64-1
            PubChem: 124490415
///
ENTRY       D09676                      Drug
NAME        Tecarfarin (USAN/INN)
FORMULA     C21H14F6O5
EXACT_MASS  460.0745
MOL_WEIGHT  460.3233
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01760  Warfarin and analog
REMARK      Chemical structure group: DG01390
EFFICACY    Anticoagulant
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     CAS: 867257-26-9
            PubChem: 124490416
            LigandBox: D09676
ATOM        32
            1   C8x C    13.6500  -23.1700
            2   C8x C    13.6500  -24.5700
            3   C8x C    14.8624  -25.2700
            4   C8y C    16.0749  -24.5700
            5   C8y C    16.0749  -23.1700
            6   C8x C    14.8624  -22.4700
            7   C8y C    17.2873  -25.2700
            8   C8y C    18.4997  -24.5700
            9   C8y C    18.4997  -23.1700
            10  O7x O    17.2873  -22.4700
            11  C1b C    19.6973  -25.2615
            12  C8y C    20.8856  -24.5755
            13  C8x C    22.0764  -25.2631
            14  C8x C    23.2889  -24.5633
            15  C8y C    23.2890  -23.1633
            16  C8x C    22.0982  -22.4756
            17  C8x C    20.8857  -23.1755
            18  C7a C    24.5142  -22.4559
            19  O7a O    25.7220  -23.1532
            20  C1d C    26.9032  -22.4713
            21  O6a O    24.5140  -21.0701
            22  C1d C    26.9032  -21.0713
            23  X   F    28.0987  -20.3809
            24  X   F    25.6729  -20.3609
            25  X   F    26.9032  -19.6713
            26  C1d C    28.3032  -22.4713
            27  C1a C    26.9032  -23.8713
            28  X   F    28.9966  -23.6727
            29  X   F    28.9978  -21.2680
            30  X   F    29.7032  -22.4713
            31  O6a O    19.6973  -22.4785
            32  O1a O    17.2873  -26.6700
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   18  21 2
            24   20  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   20  26 1
            29   20  27 1
            30   26  28 1
            31   26  29 1
            32   26  30 1
            33    9  31 2
            34    7  32 1
///
ENTRY       D09677                      Drug
NAME        Tecarfarin sodium (USAN)
FORMULA     C21H13F6O5. Na
EXACT_MASS  482.0565
MOL_WEIGHT  482.3051
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01760  Warfarin and analog
REMARK      Chemical structure group: DG01390
EFFICACY    Anticoagulant
COMMENT     coumarin derivative
TARGET      VKORC1 [HSA:79001] [KO:K05357]
INTERACTION  
DBLINKS     PubChem: 124490417
            LigandBox: D09677
ATOM        33
            1   C8x C    15.6100  -25.9000
            2   C8x C    15.6100  -27.3000
            3   C8x C    16.8000  -28.0000
            4   C8y C    17.9900  -27.3000
            5   C8y C    17.9900  -25.9000
            6   C8x C    16.8000  -25.2000
            7   C8y C    19.2500  -28.0000
            8   C8y C    20.4400  -27.3000
            9   C8y C    20.4400  -25.9000
            10  O7x O    19.2500  -25.2000
            11  C1b C    21.6300  -28.0000
            12  C8y C    22.8200  -27.3000
            13  C8x C    24.0800  -28.0000
            14  C8x C    25.2700  -27.3000
            15  C8y C    25.2700  -25.9000
            16  C8x C    24.0800  -25.2000
            17  C8x C    22.8200  -25.9000
            18  C7a C    26.4600  -25.2000
            19  O7a O    27.7200  -25.9000
            20  C1d C    28.9100  -25.2000
            21  O6a O    26.4600  -23.8000
            22  C1d C    28.9100  -23.8000
            23  X   F    30.1000  -23.1000
            24  X   F    27.6500  -23.1000
            25  X   F    28.9100  -22.4000
            26  C1d C    30.3100  -25.2000
            27  C1a C    28.9100  -26.6000
            28  X   F    31.0100  -26.3900
            29  X   F    31.0100  -24.0100
            30  X   F    31.7100  -25.2000
            31  O6a O    21.6300  -25.2000
            32  O1a O    19.2500  -29.4000 #-
            33  Z   Na   20.8600  -29.4000 #+
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   18  21 2
            24   20  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   20  26 1
            29   20  27 1
            30   26  28 1
            31   26  29 1
            32   26  30 1
            33    9  31 2
            34    7  32 1
///
ENTRY       D09678                      Drug
NAME        Teglarinad chloride (USAN/INN)
FORMULA     C30H43ClN5O8. Cl
EXACT_MASS  671.2489
MOL_WEIGHT  672.5971
EFFICACY    Antineoplastic
TARGET      NAMPT [HSA:10135] [KO:K03462]
DBLINKS     CAS: 432037-57-5
            PubChem: 124490418
            LigandBox: D09678
ATOM        45
            1   C8x C    28.4931  -25.2111
            2   C8y C    28.4931  -26.6252
            3   C8x C    29.7177  -27.3323
            4   C8x C    30.9424  -26.6252
            5   N5y N    30.9424  -25.2111 #+
            6   C8x C    29.7177  -24.5041
            7   C1b C    32.1859  -24.4930
            8   O7a O    33.4032  -25.1957
            9   C7a C    34.5974  -24.5060
            10  O6a O    35.8034  -25.2023
            11  N1b N    27.2685  -27.3323
            12  C2c C    26.0610  -26.6349
            13  N1b N    24.8617  -27.3273
            14  C1b C    23.6585  -26.6324
            15  N2b N    26.0609  -25.2115
            16  C3b C    24.8575  -24.5164
            17  C1b C    22.4570  -27.3260
            18  N3a N    23.6329  -23.8094
            19  O7a O    34.5974  -23.0919
            20  C1b C    33.3543  -22.3741
            21  C1b C    32.1389  -23.0758
            22  O2a O    30.9436  -22.3856
            23  C1b C    29.7383  -23.0816
            24  C1b C    28.5380  -22.3886
            25  O2a O    27.3353  -23.0832
            26  C1b C    26.1335  -22.3893
            27  C1b C    24.9316  -23.0836
            28  O2a O    23.7295  -22.3895
            29  C1b C    22.5276  -23.0837
            30  C1b C    21.3255  -22.3896
            31  O2a O    20.1238  -23.0837
            32  C1a C    18.9216  -22.3896
            33  C1b C    21.2549  -26.6318
            34  C1b C    20.0529  -27.3257
            35  C1b C    18.8511  -26.6316
            36  C1b C    17.6489  -27.3256
            37  O2a O    16.4471  -26.6315
            38  C8y C    15.2450  -27.3256
            39  C8x C    14.0432  -26.6315
            40  C8x C    12.8185  -27.3384
            41  C8y C    12.8183  -28.7525
            42  C8x C    14.0200  -29.4465
            43  C8x C    15.2448  -28.7397
            44  X   Cl   11.5803  -29.4672
            45  X   Cl   33.3900  -28.1400 #-
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   15  16 1
            17   14  17 1
            18   16  18 3
            19    9  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   17  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   41  42 1
            43   42  43 2
            44   38  43 1
            45   41  44 1
///
ENTRY       D09679                      Drug
NAME        Tenifatecan (USAN/INN)
FORMULA     C55H72N2O9
EXACT_MASS  904.5238
MOL_WEIGHT  905.1682
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Tenifatecan is linked Tocopherol [DR:D02332] and active metabolite of Irinotecan [DR:D08086].
TARGET      TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 850728-18-6
            PubChem: 124490419
            LigandBox: D09679
ATOM        66
            1   C8y C    14.5600  -27.5100
            2   C8x C    14.5600  -28.9100
            3   C8x C    15.7724  -29.6100
            4   C8y C    16.9849  -28.9100
            5   C8y C    16.9849  -27.5100
            6   C8x C    15.7724  -26.8100
            7   N5x N    18.1973  -29.6100
            8   C8y C    19.4097  -28.9100
            9   C8y C    19.4097  -27.5100
            10  C8y C    18.1973  -26.8100
            11  C8y C    20.7412  -29.3426
            12  N4y N    21.5641  -28.2100
            13  C1x C    20.7412  -27.0774
            14  C8x C    21.3807  -30.6216
            15  C8y C    22.8430  -30.5579
            16  C8y C    23.5259  -29.4953
            17  C8y C    22.8865  -28.2163
            18  O5x O    23.7836  -27.2179
            19  C1z C    23.4845  -31.8023
            20  C7x C    24.8829  -31.7989
            21  O7x O    25.5658  -30.7363
            22  C1x C    24.9243  -29.4919
            23  O6a O    25.5393  -32.9985
            24  C1b C    22.0845  -31.8023
            25  C1a C    21.3944  -33.0170
            26  O1a O    23.4845  -33.2023
            27  C1b C    18.1973  -25.4100
            28  C1a C    19.4118  -24.7088
            29  O7a O    13.3476  -26.8100
            30  C7a C    13.3475  -25.4102
            31  O6a O    12.1519  -24.7198
            32  C1b C    14.5768  -24.7003
            33  C1b C    14.5765  -23.3101
            34  C7a C    15.7765  -22.6170
            35  O6a O    16.9661  -23.3037
            36  O7a O    15.7764  -21.2102
            37  C8y C    16.9690  -20.5215
            38  C8y C    18.1547  -21.2060
            39  C8y C    19.3671  -20.5059
            40  C8y C    19.3671  -19.1059
            41  C8y C    18.1813  -18.4214
            42  C8y C    16.9689  -19.1215
            43  C1a C    18.1549  -22.6098
            44  C1a C    15.7298  -18.4061
            45  C1a C    18.1811  -17.0101
            46  C1x C    20.5796  -21.2059
            47  C1x C    21.7920  -20.5058
            48  C1z C    21.7919  -19.1058
            49  O2x O    20.5795  -18.4059
            50  C1b C    22.9860  -18.4162
            51  C1b C    24.1763  -19.1033
            52  C1b C    25.3660  -18.4162
            53  C1c C    26.5562  -19.1034
            54  C1b C    27.7460  -18.4162
            55  C1b C    28.9362  -19.1034
            56  C1b C    30.1260  -18.4162
            57  C1c C    31.3162  -19.1034
            58  C1b C    32.5060  -18.4162
            59  C1b C    33.6962  -19.1034
            60  C1b C    34.8860  -18.4162
            61  C1a C    21.7919  -17.7058
            62  C1a C    26.5565  -20.5097
            63  C1a C    31.3165  -20.5097
            64  C1c C    36.0762  -19.1034
            65  C1a C    37.2660  -18.4163
            66  C1a C    36.0765  -20.5097
BOND        72
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   11  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   12  17 1
            21   17  18 2
            22   15  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   16  22 1
            27   20  23 2
            28   19  24 1 #Down
            29   24  25 1
            30   19  26 1 #Up
            31   10  27 1
            32   27  28 1
            33    1  29 1
            34   29  30 1
            35   30  31 2
            36   30  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 2
            40   34  36 1
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   37  42 1
            48   38  43 1
            49   42  44 1
            50   41  45 1
            51   39  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   40  49 1
            56   48  50 1 #Down
            57   50  51 1
            58   51  52 1
            59   52  53 1
            60   53  54 1
            61   54  55 1
            62   55  56 1
            63   56  57 1
            64   57  58 1
            65   58  59 1
            66   59  60 1
            67   48  61 1 #Up
            68   53  62 1 #Up
            69   57  63 1 #Up
            70   60  64 1
            71   64  65 1
            72   64  66 1
///
ENTRY       D09680                      Drug
NAME        Teprotumumab (USAN/INN);
            Teprotumumab-trbw;
            Tepezza (TN)
FORMULA     C6476H10012N1748O2000S40
EXACT_MASS  145548.4297
MOL_WEIGHT  145637.9001
SEQUENCE    (Heavy chain)
            QVELVESGGG VVQPGRSQRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAI IWFDGSSTYY
            ADSVRGRFTI SRDNSKNTLY LQMNSLRAED TAVYFCAREL GRRYFDLWGR GTLVSVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASKRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSKWPPWTFG QGTKVESKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H145-H201, H62-H322, H368-H426, H227-H'230, L23-L88, L135-L195, H221-L215)
  TYPE      Peptide
REMARK      ATC code: L04AA53
            Product: D09680<US>
EFFICACY    Anti-inflammatory, Insulin-like growth factor 1 receptor antibody
  DISEASE   Thyroid eye disease [DS:H02402]
COMMENT     Monoclonal antibody
            Treatment of Graves' disease
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
INTERACTION  
DBLINKS     CAS: 89957-37-9
            PubChem: 124490420
///
ENTRY       D09681                      Drug
NAME        Tiomolibdate diammonium (USAN)
FORMULA     MoS4. 2NH4
EXACT_MASS  261.8624
MOL_WEIGHT  260.2769
EFFICACY    Antidote (copper)
DBLINKS     CAS: 15060-55-6
            PubChem: 124490421
ATOM        7
            1   Z   Mo   21.4200  -22.9600 #2-
            2   S0  S    21.4200  -21.4200
            3   S0  S    21.4200  -24.5000
            4   S0  S    23.4500  -22.9600
            5   S0  S    19.8800  -22.9600
            6   N0  N    25.4100  -22.1200 #+
            7   N0  N    25.4100  -23.8000 #+
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 2
            4     1   5 2
///
ENTRY       D09682                      Drug
NAME        Tipapkinogene sovacivec (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Gene therapy product
DBLINKS     CAS: 1052105-48-2
            PubChem: 124490422
///
ENTRY       D09683                      Drug
NAME        Tivozanib (USAN/INN)
FORMULA     C22H19ClN4O5
EXACT_MASS  454.1044
MOL_WEIGHT  454.8631
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03203  VEGFR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EK03
            Chemical structure group: DG01375
            Product (DG01375): D10190<US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 475108-18-0
            PubChem: 124490423
            PDB-CCD: AV9
            LigandBox: D09683
ATOM        32
            1   C8y C    12.8800  -20.3000
            2   C8y C    12.8800  -21.7000
            3   C8x C    14.0924  -22.4000
            4   C8y C    15.3049  -21.7000
            5   C8y C    15.3049  -20.3000
            6   C8x C    14.0924  -19.6000
            7   C8y C    16.5173  -22.4000
            8   C8x C    17.7297  -21.7000
            9   C8x C    17.7297  -20.3000
            10  N5x N    16.5173  -19.6000
            11  O2a O    16.5173  -23.8000
            12  C8y C    17.7318  -24.5012
            13  O2a O    11.6676  -19.6000
            14  C1a C    10.4721  -20.2904
            15  O2a O    11.6676  -22.4000
            16  C1a C    10.4721  -21.7096
            17  C8x C    17.7318  -25.8998
            18  C8y C    18.9442  -26.5999
            19  C8y C    20.1566  -25.8999
            20  C8x C    20.1567  -24.5012
            21  C8x C    18.9442  -23.8012
            22  N1b N    21.3716  -26.6014
            23  C5a C    22.5683  -25.9103
            24  N1b N    23.7550  -26.5955
            25  C8y C    24.9466  -25.9073
            26  O5a O    22.5685  -24.5003
            27  X   Cl   18.9442  -27.9998
            28  C8x C    24.9467  -24.5003
            29  N5x N    26.2848  -26.3422
            30  O2x O    27.1119  -25.2038
            31  C8y C    26.2849  -24.0655
            32  C1a C    26.7094  -22.7575
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16    2  15 1
            17   15  16 1
            18   12  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   12  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 2
            29   18  27 1
            30   25  28 1
            31   25  29 2
            32   29  30 1
            33   30  31 1
            34   28  31 2
            35   31  32 1
///
ENTRY       D09684                      Drug
NAME        Tonapofylline (USAN/INN)
FORMULA     C22H32N4O4
EXACT_MASS  416.2424
MOL_WEIGHT  416.5139
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01614  Xanthine-type vasodilator
EFFICACY    Cardiotonic, Adenosine A1 receptor antagonist
COMMENT     Theophylline derivative
            Treatment of heart failure
TARGET      ADORA1 [HSA:134] [KO:K04265]
INTERACTION  
DBLINKS     CAS: 340021-17-2
            PubChem: 124490424
            ChEBI: 177398
            LigandBox: D09684
ATOM        30
            1   C1z C    23.0300  -21.5600
            2   C8y C    26.4600  -20.9300
            3   C8y C    26.4600  -22.2600
            4   N4y N    27.6500  -22.9600
            5   C8y C    28.8400  -22.2600
            6   N4y N    28.8400  -20.9300
            7   C8y C    27.6500  -20.2300
            8   N4x N    25.2000  -20.5100
            9   C8y C    24.3600  -21.5600
            10  N5x N    25.2000  -22.6800
            11  O5x O    27.6500  -18.9000
            12  C1b C    29.9600  -20.2300
            13  C1b C    31.2200  -20.9300
            14  C1a C    32.3400  -20.2300
            15  C1b C    27.6500  -24.2900
            16  C1b C    28.7700  -24.9900
            17  C1a C    28.7700  -26.3200
            18  O5x O    29.9600  -22.9600
            19  C1x C    21.5600  -20.3000
            20  C1x C    20.6500  -20.8600
            21  C1z C    21.7700  -21.6300
            22  C1x C    21.7700  -23.1000
            23  C1x C    23.0300  -23.1000
            24  C1x C    22.8900  -20.0200
            25  C1x C    23.8700  -20.7900
            26  C1b C    19.3900  -21.6300
            27  C1b C    20.5800  -22.3300
            28  C6a C    18.1719  -22.3201
            29  O6a O    16.9905  -21.6250
            30  O6a O    18.2302  -23.7294
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    7  11 2
            12    1   9 1
            13    6  12 1
            14   12  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 1
            18   16  17 1
            19    5  18 2
            20    1  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    1  23 1
            25   23  22 1
            26   21  24 1
            27   24  25 1
            28   25   1 1
            29   26  27 1
            30   27  21 1
            31   26  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       D09685                      Drug
NAME        Tedizolid (USAN/INN);
            Torezolid
FORMULA     C17H15FN6O3
EXACT_MASS  370.119
MOL_WEIGHT  370.3378
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      ATC code: J01XX11
            Chemical structure group: DG01442
            Product (DG01442): D09686<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 856866-72-3
            PubChem: 124490425
            ChEBI: 82717
            PDB-CCD: U7V
            LigandBox: D09685
ATOM        27
            1   C8x C    15.8614  -16.4204
            2   C8y C    15.8614  -17.8185
            3   C8x C    17.0498  -18.5175
            4   C8x C    18.3081  -17.8185
            5   C8y C    18.3081  -16.4204
            6   C8y C    17.0498  -15.7213
            7   C8y C    19.4965  -15.6514
            8   C8x C    20.7547  -16.3504
            9   N5x N    21.9431  -15.6514
            10  C8y C    21.9431  -14.2533
            11  C8x C    20.7547  -13.5543
            12  C8x C    19.4965  -14.2533
            13  C8y C    23.2014  -13.5543
            14  X   F    17.0498  -14.3232
            15  N1y N    14.6730  -18.5175
            16  C1x C    13.3448  -18.0981
            17  C1y C    12.5759  -19.2166
            18  O7x O    13.4147  -20.3350
            19  C7x C    14.6730  -19.9156
            20  O6a O    15.8614  -20.6846
            21  C1b C    11.1778  -19.2865
            22  N5x N    24.5385  -13.9628
            23  N4y N    25.3402  -12.8175
            24  N5x N    24.4987  -11.7010
            25  N5x N    23.1769  -12.1564
            26  C1a C    26.7666  -12.7930
            27  O1a O    10.4399  -18.1443
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    6  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   19  20 2
            23   17  21 1 #Up
            24   13  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   13  25 1
            29   23  26 1
            30   21  27 1
///
ENTRY       D09686                      Drug
NAME        Tedizolid phosphate (JAN/USAN);
            Torezolid phosphate;
            Sivextro (TN)
FORMULA     C17H16FN6O6P
EXACT_MASS  450.0853
MOL_WEIGHT  450.3177
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      Therapeutic category: 6249
            ATC code: J01XX11
            Chemical structure group: DG01442
            Product (DG01442): D09686<JP/US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 856867-55-5
            PubChem: 124490426
            ChEBI: 83326
            LigandBox: D09686
ATOM        31
            1   C8x C    17.2200  -15.8200
            2   C8y C    17.2200  -17.2200
            3   C8x C    18.4100  -17.9200
            4   C8x C    19.6700  -17.2200
            5   C8y C    19.6700  -15.8200
            6   C8y C    18.4100  -15.1200
            7   C8y C    20.8600  -15.0500
            8   C8x C    22.1200  -15.7500
            9   N5x N    23.3100  -15.0500
            10  C8y C    23.3100  -13.6500
            11  C8x C    22.1200  -12.9500
            12  C8x C    20.8600  -13.6500
            13  C8y C    24.5700  -12.9500
            14  X   F    18.4100  -13.7200
            15  N1y N    16.0300  -17.9200
            16  C1x C    14.7000  -17.5000
            17  C1y C    13.9300  -18.6200
            18  O7x O    14.7700  -19.7400
            19  C7x C    16.0300  -19.3200
            20  O6a O    17.2200  -20.0900
            21  C1b C    12.5300  -18.6900
            22  N5x N    25.9000  -13.3700
            23  N4y N    26.7400  -12.1800
            24  N5x N    25.9000  -11.0600
            25  N5x N    24.5700  -11.5500
            26  C1a C    28.1400  -12.1800
            27  O2b O    11.7600  -17.5000
            28  P1b P    10.3600  -17.5000
            29  O1c O    10.3600  -16.1000
            30  O1c O    10.3600  -18.9000
            31  O1c O     8.9600  -17.5000
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    6  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   19  20 2
            23   17  21 1 #Up
            24   13  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   13  25 1
            29   23  26 1
            30   21  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   28  31 1
///
ENTRY       D09687                      Drug
NAME        Ulipristal acetate (JAN/USAN);
            Ella (TN)
FORMULA     C30H37NO4
EXACT_MASS  475.2723
MOL_WEIGHT  475.6191
REMARK      ATC code: G03AD02 G03XB02
            Chemical structure group: DG00459
            Product (DG00459): D09687<US>
EFFICACY    Contraceptive, Progesterone receptor agonist/antagonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
INTERACTION  
DBLINKS     CAS: 126784-99-4
            PubChem: 124490427
            ChEBI: 71025
            PDB-CCD: 2S0
            LigandBox: D09687
ATOM        35
            1   C1y C    18.0041  -16.1850
            2   C2y C    18.0041  -17.5858
            3   C1y C    19.1948  -18.2862
            4   C1y C    20.3855  -17.5858
            5   C1z C    20.3855  -16.1850
            6   C1x C    19.1948  -15.5546
            7   C2y C    16.8134  -18.2862
            8   C2y C    16.8134  -19.6170
            9   C1x C    18.0041  -20.3174
            10  C1x C    19.1948  -19.6170
            11  C1x C    15.6227  -17.5858
            12  C1x C    14.4320  -18.2862
            13  C5x C    14.4320  -19.6170
            14  C2x C    15.6227  -20.3174
            15  O5x O    13.2413  -20.3174
            16  C1x C    22.7669  -17.5858
            17  C1x C    22.7669  -16.1850
            18  C1z C    21.5762  -15.5546
            19  C8y C    16.8134  -15.5546
            20  C8x C    16.8134  -14.1538
            21  C8x C    15.6227  -13.4534
            22  C8y C    14.4320  -14.1538
            23  C8x C    14.4320  -15.5546
            24  C8x C    15.6227  -16.1850
            25  C1a C    20.3855  -14.8542
            26  C5a C    21.5762  -14.1538
            27  C1a C    22.7669  -13.4534
            28  O5a O    20.3855  -13.4534
            29  O7a O    22.7669  -14.8542
            30  N1c N    13.2413  -13.4534
            31  C1a C    12.0506  -14.1538
            32  C1a C    13.2413  -12.0526
            33  C7a C    23.9857  -15.5447
            34  C1a C    25.1678  -14.8492
            35  O6a O    23.9857  -16.9456
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 2
            17   13  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21    5  18 1
            22    1  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   19  24 1
            29    5  25 1 #Up
            30   18  26 1 #Up
            31   26  27 1
            32   26  28 2
            33   18  29 1 #Down
            34   22  30 1
            35   30  31 1
            36   30  32 1
            37   29  33 1
            38   33  34 1
            39   33  35 2
///
ENTRY       D09688                      Drug
NAME        Vanutide cridificar (USAN/INN)
FORMULA     C3215H4916N900O1053S27
EXACT_MASS  73843.1255
MOL_WEIGHT  73888.5867
EFFICACY    Dementia therapeutic agent, Neuroprotectant
COMMENT     conjugate Beta amyloid and N-terminal peptide carrier
            Treatment of Alzheimer's disease
DBLINKS     CAS: 886584-10-7
            PubChem: 124490428
///
ENTRY       D09689                      Drug
NAME        Varlitinib (USAN/INN)
FORMULA     C22H19ClN6O2S
EXACT_MASS  466.0979
MOL_WEIGHT  466.9433
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01357
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
INTERACTION  
DBLINKS     CAS: 845272-21-1
            PubChem: 124490429
            LigandBox: D09689
ATOM        32
            1   C8x C    27.3700  -18.8300
            2   C8y C    27.3700  -20.2300
            3   C8x C    26.1800  -20.9300
            4   C8y C    24.9200  -20.2300
            5   C8y C    24.9200  -18.8300
            6   C8x C    26.1800  -18.1300
            7   C8y C    23.7300  -20.9300
            8   N5x N    22.5400  -20.2300
            9   C8x C    22.5400  -18.8300
            10  N5x N    23.7300  -18.1300
            11  N1b N    23.7300  -22.3300
            12  N1b N    28.5600  -20.9300
            13  C2y C    29.7500  -20.2300
            14  O2x O    29.7500  -18.8300
            15  C1x C    31.0800  -18.4100
            16  C1y C    31.9200  -19.5300
            17  N2x N    31.0800  -20.6500
            18  C1a C    33.3200  -19.5300
            19  C8y C    24.9453  -23.0251
            20  C8x C    24.9511  -24.4297
            21  C8y C    26.1664  -25.1247
            22  C8y C    27.3759  -24.4197
            23  C8x C    27.3701  -23.0151
            24  C8x C    26.1548  -22.3201
            25  X   Cl   26.1721  -26.5300
            26  O2a O    28.5912  -25.1146
            27  C1b C    29.7707  -24.4271
            28  C8y C    30.9716  -25.1139
            29  S2x S    30.9562  -26.5299
            30  C8x C    32.2939  -26.9825
            31  C8x C    33.1378  -25.8501
            32  N5x N    32.3216  -24.6977
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    2  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 2
            20   16  18 1 #Up
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   21  25 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   28  32 2
///
ENTRY       D09690                      Drug
NAME        Varlitinib tosylate (USAN)
FORMULA     C22H19ClN6O2S. (C7H8O3S)2
EXACT_MASS  810.1367
MOL_WEIGHT  811.3465
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01357
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
INTERACTION  
DBLINKS     CAS: 1146629-86-8
            PubChem: 124490430
            LigandBox: D09690
ATOM        54
            1   C8x C    33.3900  -22.9600
            2   C8x C    33.3900  -24.3600
            3   C8y C    34.6024  -25.0600
            4   C8x C    35.8149  -24.3600
            5   C8x C    35.8149  -22.9600
            6   C8y C    34.6024  -22.2600
            7   C1a C    34.6024  -26.4600
            8   S4a S    34.6024  -20.8600
            9   O1d O    34.6024  -19.4600
            10  O1d O    36.0024  -20.8600
            11  O1d O    33.2024  -20.8600
            12  C8x C    23.2400  -18.8300
            13  C8y C    23.2400  -20.2300
            14  C8x C    22.0500  -20.9300
            15  C8y C    20.7900  -20.2300
            16  C8y C    20.7900  -18.8300
            17  C8x C    22.0500  -18.1300
            18  C8y C    19.6000  -20.9300
            19  N5x N    18.4100  -20.2300
            20  C8x C    18.4100  -18.8300
            21  N5x N    19.6000  -18.1300
            22  N1b N    19.6000  -22.3300
            23  N1b N    24.4300  -20.9300
            24  C2y C    25.6200  -20.2300
            25  O2x O    25.6200  -18.8300
            26  C1x C    26.9500  -18.4100
            27  C1y C    27.7900  -19.5300
            28  N2x N    26.9500  -20.6500
            29  C1a C    29.2600  -19.5300
            30  C8y C    20.8600  -23.0300
            31  C8x C    20.8600  -24.4300
            32  C8y C    22.0500  -25.1300
            33  C8y C    23.2400  -24.4300
            34  C8x C    23.2400  -23.0300
            35  C8x C    22.0500  -22.3300
            36  X   Cl   22.0500  -26.5300
            37  O2a O    24.5000  -25.1300
            38  C1b C    25.6900  -24.4300
            39  C8y C    26.8800  -25.1300
            40  S2x S    26.8800  -26.5300
            41  C8x C    28.2100  -27.0200
            42  C8x C    29.0500  -25.9000
            43  N5x N    28.2100  -24.7100
            44  C8x C    33.3900  -22.9600
            45  C8x C    33.3900  -24.3600
            46  C8y C    34.6024  -25.0600
            47  C8x C    35.8149  -24.3600
            48  C8x C    35.8149  -22.9600
            49  C8y C    34.6024  -22.2600
            50  S4a S    34.6024  -20.8600
            51  O1d O    34.6024  -19.4600
            52  O1d O    36.0024  -20.8600
            53  O1d O    33.2024  -20.8600
            54  C1a C    34.6024  -26.4600
BOND        58
            1    12  13 1
            2    13  14 2
            3    14  15 1
            4    15  16 2
            5    16  17 1
            6    12  17 2
            7    15  18 1
            8    18  19 2
            9    19  20 1
            10   20  21 2
            11   16  21 1
            12   18  22 1
            13   13  23 1
            14   23  24 1
            15   24  25 1
            16   25  26 1
            17   26  27 1
            18   27  28 1
            19   24  28 2
            20   27  29 1 #Up
            21   22  30 1
            22   30  31 2
            23   31  32 1
            24   32  33 2
            25   33  34 1
            26   34  35 2
            27   30  35 1
            28   32  36 1
            29   33  37 1
            30   37  38 1
            31   38  39 1
            32   39  40 1
            33   40  41 1
            34   41  42 2
            35   42  43 1
            36   39  43 2
            37    1   2 2
            38    2   3 1
            39    3   4 2
            40    4   5 1
            41    5   6 2
            42    1   6 1
            43    3   7 1
            44    6   8 1
            45    8   9 1
            46    8  10 2
            47    8  11 2
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   47  48 1
            52   48  49 2
            53   44  49 1
            54   46  54 1
            55   49  50 1
            56   50  51 1
            57   50  52 2
            58   50  53 2
BRACKET     1    32.8300  -26.8800   32.8300  -19.0400
            1    36.3300  -19.0400   36.3300  -26.8800
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11   7
  REPEAT    1   44  45  46  47  48  49  50  51  52  53  54
///
ENTRY       D09691                      Drug
NAME        Vedotin (USAN);
            Monomethyl auristatin E;
            MMAE
FORMULA     C39H67N5O7
EXACT_MASS  717.5041
MOL_WEIGHT  717.9786
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 474645-27-7
            PubChem: 124490431
            PDB-CCD: 4Q5
            LigandBox: D09691
ATOM        51
            1   C1c C    21.1584  -28.4062
            2   C1c C    19.9613  -27.7020
            3   C1c C    18.7642  -28.4062
            4   N1c N    19.9613  -26.2936
            5   C1a C    21.1584  -25.5894
            6   C5a C    18.7642  -25.5894
            7   O5a O    17.5671  -26.2936
            8   C1c C    18.7642  -24.1810
            9   N1b N    17.5671  -23.4768
            10  C1c C    19.9613  -23.4768
            11  C1a C    21.1584  -24.1810
            12  C1a C    19.9613  -22.0684
            13  C5a C    16.3699  -24.1810
            14  C1c C    15.1728  -23.4768
            15  O5a O    16.3699  -25.5894
            16  C1c C    13.9757  -24.1810
            17  C1a C    12.7786  -23.4768
            18  N1b N    15.1728  -22.0684
            19  C1a C    13.9757  -25.5894
            20  C1a C    13.9757  -21.3643
            21  C1b C    22.3556  -27.7020
            22  C5a C    23.5527  -28.4062
            23  O2a O    21.1584  -29.8146
            24  N1y N    24.7498  -27.7020
            25  C1c C    27.3553  -28.4062
            26  C1c C    28.5525  -27.7020
            27  C1y C    26.1582  -27.7020
            28  C5a C    29.7496  -28.4062
            29  N1b N    30.9467  -27.7020
            30  C1c C    32.1438  -28.4062
            31  C1c C    33.3410  -27.7020
            32  O1a O    34.5381  -28.4062
            33  C8y C    33.3410  -26.2936
            34  C8x C    32.1438  -25.5894
            35  C8x C    32.1438  -24.1810
            36  C8x C    33.3410  -23.4768
            37  C8x C    34.6085  -24.1810
            38  C8x C    34.6085  -25.5894
            39  C1x C    24.3273  -26.3640
            40  C1x C    25.4540  -25.5190
            41  C1x C    26.5807  -26.3640
            42  O5a O    23.5527  -29.8146
            43  O5a O    29.7496  -29.8146
            44  C1a C    32.1438  -29.8146
            45  O2a O    27.3553  -29.8146
            46  C1a C    28.5750  -30.5187
            47  C1a C    28.5525  -26.2936
            48  C1b C    17.5388  -27.7119
            49  C1a C    16.3503  -28.4112
            50  C1a C    18.7642  -29.8146
            51  C1a C    22.3781  -30.5187
BOND        52
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     6   7 2
            7     8   6 1 #Up
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   14  18 1 #Down
            18   16  19 1
            19   18  20 1
            20    1  21 1
            21   21  22 1
            22    1  23 1 #Up
            23   22  24 1
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 1 #Down
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   37  38 1
            37   33  38 2
            38   27  24 1
            39   24  39 1
            40   39  40 1
            41   40  41 1
            42   27  41 1
            43   22  42 2
            44   28  43 2
            45   30  44 1 #Up
            46   25  45 1 #Up
            47   45  46 1
            48   26  47 1 #Up
            49    3  48 1
            50   48  49 1
            51    3  50 1 #Up
            52   23  51 1
///
ENTRY       D09692                      Drug
NAME        Veliparib (JAN/USAN/INN)
FORMULA     C13H16N4O
EXACT_MASS  244.1324
MOL_WEIGHT  244.2923
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK05
EFFICACY    Antineoplastic (enhancer), PARP inhibitor
TARGET      PARP [HSA:142 10038 10039 143] [KO:K24070 K10798]
INTERACTION  
DBLINKS     CAS: 912444-00-9
            PubChem: 124490432
            ChEBI: 62880
            PDB-CCD: 78P
            LigandBox: D09692
ATOM        18
            1   C8x C    19.6153  -26.2758
            2   C8x C    19.6153  -27.6772
            3   C8x C    20.8290  -28.3780
            4   C8y C    22.0428  -27.6772
            5   C8y C    22.0428  -26.2758
            6   C8y C    20.8290  -25.5750
            7   N4x N    23.3757  -28.1103
            8   C8y C    24.1994  -26.9765
            9   N5x N    23.3757  -25.8427
            10  C1z C    25.5716  -26.9765
            11  N1x N    26.3953  -28.1103
            12  C1x C    27.7282  -27.6772
            13  C1x C    27.7282  -26.2758
            14  C1x C    26.3953  -25.8427
            15  C5a C    20.8290  -24.1738
            16  O5a O    19.5985  -23.4631
            17  N1a N    22.0258  -23.4826
            18  C1a C    24.8708  -25.7628
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11   10   8 1 #Up
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    6  15 1
            18   15  16 2
            19   15  17 1
            20   10  18 1 #Down
///
ENTRY       D09693                      Drug
NAME        Velusetrag (USAN/INN)
FORMULA     C25H36N4O5S
EXACT_MASS  504.2406
MOL_WEIGHT  504.6421
REMARK      Chemical structure group: DG01336
EFFICACY    Laxative, Serotonin receptor agonist
COMMENT     Treatment of constipation
TARGET      HTR4 [HSA:3360] [KO:K04160]
DBLINKS     CAS: 866933-46-2
            PubChem: 124490433
            LigandBox: D09693
ATOM        35
            1   C8x C     9.8000  -21.7000
            2   C8x C     9.8000  -20.3700
            3   C8x C    10.9900  -19.6700
            4   C8y C    12.1800  -20.3700
            5   C8y C    12.1800  -21.7000
            6   C8x C    10.9900  -22.4000
            7   C8x C    13.3700  -19.6700
            8   C8y C    14.5600  -20.3700
            9   C8y C    14.5600  -21.7000
            10  N4y N    13.3700  -22.4000
            11  C1c C    13.3700  -23.8000
            12  C1a C    14.5600  -24.5000
            13  C1a C    12.1800  -24.5000
            14  O5x O    15.7500  -22.4000
            15  C5a C    15.7500  -19.6700
            16  N1b N    16.9400  -20.3700
            17  O5a O    15.7500  -18.2700
            18  C1y C    18.1300  -19.6700
            19  C1x C    18.9700  -19.1800
            20  C1y C    20.3700  -18.2000
            21  C1y C    20.4400  -19.1800
            22  N1y N    21.5600  -17.0800
            23  C1x C    21.3500  -18.8300
            24  C1x C    21.7700  -19.8800
            25  C1x C    18.9700  -18.2000
            26  C1b C    22.7500  -16.3800
            27  C1c C    23.9400  -17.0800
            28  C1b C    25.0600  -16.3800
            29  N1c N    26.2500  -17.0800
            30  S4a S    27.4400  -16.3800
            31  O1a O    23.9400  -18.4800
            32  C1a C    26.2500  -18.4800
            33  C1a C    28.6300  -15.6800
            34  O3c O    28.1400  -17.5700
            35  O3c O    26.7400  -15.1900
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15    9  14 2
            16    8  15 1
            17   15  16 1
            18   15  17 2
            19   18  16 1 #Down
            20   25  20 1
            21   25  18 1
            22   19  21 1
            23   20  22 1
            24   20  23 1
            25   21  24 1
            26   21  22 1
            27   23  24 1
            28   18  19 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   27  31 1 #Down
            35   29  32 1
            36   30  33 1
            37   30  34 2
            38   30  35 2
///
ENTRY       D09694                      Drug
NAME        Velusetrag hydrochloride (USAN)
FORMULA     C25H36N4O5S. HCl
EXACT_MASS  540.2173
MOL_WEIGHT  541.1031
REMARK      Chemical structure group: DG01336
EFFICACY    Laxative, Serotonin receptor agonist
COMMENT     Treatment of constipation
TARGET      HTR4 [HSA:3360] [KO:K04160]
DBLINKS     CAS: 866933-51-9
            PubChem: 124490434
            LigandBox: D09694
ATOM        36
            1   X   Cl   26.9554  -24.1910
            2   C8x C     9.8000  -21.7000
            3   C8x C     9.8000  -20.3700
            4   C8x C    10.9900  -19.6700
            5   C8y C    12.1800  -20.3700
            6   C8y C    12.1800  -21.7000
            7   C8x C    10.9900  -22.4000
            8   C8x C    13.3700  -19.6700
            9   C8y C    14.5600  -20.3700
            10  C8y C    14.5600  -21.7000
            11  N4y N    13.3700  -22.4000
            12  C1c C    13.3700  -23.8000
            13  C1a C    14.5600  -24.5000
            14  C1a C    12.1800  -24.5000
            15  O5x O    15.7500  -22.4000
            16  C5a C    15.7500  -19.6700
            17  N1b N    16.9400  -20.3700
            18  O5a O    15.7500  -18.2700
            19  C1y C    18.1300  -19.6700
            20  C1x C    18.9700  -19.1800
            21  C1y C    20.3700  -18.2000
            22  C1y C    20.4400  -19.1800
            23  N1y N    21.5600  -17.0800
            24  C1x C    21.3500  -18.8300
            25  C1x C    21.7700  -19.8800
            26  C1x C    18.9700  -18.2000
            27  C1b C    22.7500  -16.3800
            28  C1c C    23.9400  -17.0800
            29  C1b C    25.0600  -16.3800
            30  N1c N    26.2500  -17.0800
            31  S4a S    27.4400  -16.3800
            32  O1a O    23.9400  -18.4800
            33  C1a C    26.2500  -18.4800
            34  C1a C    28.6300  -15.6800
            35  O3c O    28.1400  -17.5700
            36  O3c O    26.7400  -15.1900
BOND        38
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   10  15 2
            16    9  16 1
            17   16  17 1
            18   16  18 2
            19   19  17 1 #Down
            20   26  21 1
            21   26  19 1
            22   20  22 1
            23   21  23 1
            24   21  24 1
            25   22  25 1
            26   22  23 1
            27   24  25 1
            28   19  20 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   28  32 1 #Down
            35   30  33 1
            36   31  34 1
            37   31  35 2
            38   31  36 2
///
ENTRY       D09695                      Drug
NAME        Verucerfont (USAN/INN)
FORMULA     C22H26N6O2
EXACT_MASS  406.2117
MOL_WEIGHT  406.4808
EFFICACY    Antianxiety, Antidepressant, Corticotropin releasing hormone receptor 1 antagonist
COMMENT     Treatment of depression and anxiety
TARGET      CRHR1 [HSA:1394] [KO:K04578]
DBLINKS     CAS: 885220-61-1
            PubChem: 124490435
            LigandBox: D09695
ATOM        30
            1   C8y C    16.5218  -15.5620
            2   C8x C    16.5218  -16.9664
            3   C8y C    17.7380  -17.6686
            4   N5x N    18.9544  -16.9664
            5   C8y C    18.9544  -15.5620
            6   N4y N    17.7380  -14.8598
            7   C8y C    19.9981  -14.6222
            8   C8y C    19.4269  -13.3391
            9   N5x N    18.0300  -13.4860
            10  C1a C    17.7380  -19.0729
            11  C1a C    20.1330  -12.1164
            12  C8y C    21.4105  -14.6410
            13  C8y C    22.1060  -15.8841
            14  C8x C    23.5104  -15.9031
            15  C8y C    24.2289  -14.6963
            16  C8x C    23.5334  -13.4533
            17  C8x C    22.1291  -13.4343
            18  C1a C    21.3836  -17.0967
            19  N1b N    15.3055  -14.8598
            20  C1c C    14.1062  -15.5523
            21  C1b C    12.9150  -14.8647
            22  C8y C    14.1061  -16.9661
            23  N5x N    12.9883  -17.7785
            24  C8y C    13.4155  -19.0925
            25  N5x N    14.7973  -19.0923
            26  O2x O    15.2241  -17.7782
            27  C1a C    12.6051  -20.2083
            28  C1a C    11.7201  -15.5549
            29  O2a O    25.6199  -14.7151
            30  C1a C    26.3429  -13.5011
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    6   9 1
            11    3  10 1
            12    8  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   13  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 1
            30   24  27 1
            31   21  28 1
            32   15  29 1
            33   29  30 1
///
ENTRY       D09696                      Drug
NAME        Vilanterol (USAN)
FORMULA     C24H33Cl2NO5
EXACT_MASS  485.1736
MOL_WEIGHT  486.4285
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01236
            Product (mixture): D10501<JP/US> D10533<JP/US> D11035<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            long-acting beta2 agonist (LABA)
            Treatment of COPD and asthma
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 503068-34-6
            PubChem: 124490436
            ChEBI: 75037
            LigandBox: D09696
ATOM        32
            1   C8y C     8.3300  -15.8900
            2   C8y C     8.3300  -14.4200
            3   C8x C     9.5900  -13.7200
            4   C8x C    10.7800  -14.4200
            5   C8y C    10.7800  -15.8900
            6   C8x C     9.5900  -16.5900
            7   C1c C    12.0400  -16.5900
            8   C1b C    13.2300  -15.8900
            9   N1b N    14.4200  -16.5900
            10  C1b C    15.6800  -15.8900
            11  C1b C    16.8700  -16.5900
            12  C1b C    18.0600  -15.8900
            13  C1b C    19.2500  -16.5900
            14  C1b C    20.4400  -15.8900
            15  C1b C    21.6300  -16.5900
            16  O2a O    22.8200  -15.8900
            17  O1a O    12.0400  -17.9900
            18  C1b C    24.0800  -16.5900
            19  C1b C    25.2700  -15.8900
            20  O2a O    26.4600  -16.5900
            21  C1b C    27.6500  -15.8900
            22  C8y C    28.8400  -16.5900
            23  C8y C    30.0300  -15.8900
            24  C8x C    31.2900  -16.5900
            25  C8x C    31.2900  -17.9900
            26  C8x C    30.1000  -18.6900
            27  C8y C    28.8400  -17.9900
            28  X   Cl   27.5800  -18.6900
            29  X   Cl   30.0300  -14.4200
            30  C1b C     7.1400  -16.5900
            31  O1a O     5.9500  -15.8900
            32  O1a O     7.1400  -13.7200
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    7  17 1 #Down
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   22  27 2
            29   27  28 1
            30   23  29 1
            31    1  30 1
            32   30  31 1
            33    2  32 1
///
ENTRY       D09697                      Drug
NAME        Vilanterol trifenatate (JAN/USAN)
FORMULA     C24H33Cl2NO5. C20H16O2
EXACT_MASS  773.2886
MOL_WEIGHT  774.7684
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01236
            Product (mixture): D10501<JP/US> D10533<JP/US> D11035<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            long-acting beta2 agonist (LABA)
            Treatment of COPD and asthma
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 503070-58-4
            PubChem: 124490437
            ChEBI: 75040
            LigandBox: D09697
ATOM        54
            1   C8y C     8.4000  -13.4400
            2   C8y C     8.4000  -11.9700
            3   C8x C     9.6600  -11.2700
            4   C8x C    10.8500  -11.9700
            5   C8y C    10.8500  -13.4400
            6   C8x C     9.6600  -14.1400
            7   C1c C    12.0400  -14.1400
            8   C1b C    13.2300  -13.4400
            9   N1b N    14.4200  -14.1400
            10  C1b C    15.6800  -13.4400
            11  C1b C    16.8700  -14.1400
            12  C1b C    18.0600  -13.4400
            13  C1b C    19.2500  -14.1400
            14  C1b C    20.4400  -13.4400
            15  C1b C    21.6300  -14.1400
            16  O2a O    22.8200  -13.4400
            17  O1a O    12.0400  -15.5400
            18  C1b C    24.0800  -14.1400
            19  C1b C    25.2700  -13.4400
            20  O2a O    26.4600  -14.1400
            21  C1b C    27.6500  -13.4400
            22  C8y C    28.8400  -14.1400
            23  C8y C    30.0300  -13.4400
            24  C8x C    31.2900  -14.1400
            25  C8x C    31.2900  -15.5400
            26  C8x C    30.1000  -16.2400
            27  C8y C    28.8400  -15.5400
            28  X   Cl   27.5800  -16.2400
            29  X   Cl   30.0300  -11.9700
            30  C1b C     7.2100  -14.1400
            31  O1a O     6.0200  -13.4400
            32  O1a O     7.2100  -11.2700
            33  C8y C    19.1800  -20.0900
            34  C1d C    20.5800  -20.0900
            35  C8y C    21.9800  -20.0900
            36  C8y C    20.5800  -18.6900
            37  C6a C    20.5800  -21.4900
            38  O6a O    19.3900  -22.1900
            39  O6a O    21.8400  -22.1900
            40  C8x C    21.8400  -17.9900
            41  C8x C    21.8400  -16.5900
            42  C8x C    20.5800  -15.8900
            43  C8x C    19.3900  -16.5900
            44  C8x C    19.3900  -17.9900
            45  C8x C    22.6800  -21.2800
            46  C8x C    24.0800  -21.2800
            47  C8x C    24.7800  -20.0900
            48  C8x C    24.0800  -18.9000
            49  C8x C    22.6800  -18.9000
            50  C8x C    18.4800  -18.9000
            51  C8x C    17.0800  -18.9000
            52  C8x C    16.3800  -20.0900
            53  C8x C    17.0800  -21.2800
            54  C8x C    18.4800  -21.2800
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    7  17 1 #Down
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   22  27 2
            29   27  28 1
            30   23  29 1
            31    1  30 1
            32   30  31 1
            33    2  32 1
            34   33  34 1
            35   34  35 1
            36   34  36 1
            37   34  37 1
            38   37  38 2
            39   37  39 1
            40   36  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   36  44 1
            46   35  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   35  49 1
            52   33  50 2
            53   50  51 1
            54   51  52 2
            55   52  53 1
            56   53  54 2
            57   33  54 1
///
ENTRY       D09698                      Drug
NAME        Vilazodone (USAN/INN)
FORMULA     C26H27N5O2
EXACT_MASS  441.2165
MOL_WEIGHT  441.5249
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06AX24
            Chemical structure group: DG00964
            Product (DG00964): D09699<US>
EFFICACY    Antidepressant, Serotonin antagonist and reuptake inhibitor (SARI)
TARGET      HTR1A [HSA:3350] [KO:K04153]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 163521-12-8
            PubChem: 124490438
            ChEBI: 70707
            PDB-CCD: YG7
            LigandBox: D09698
ATOM        33
            1   C8x C    22.3300  -18.2700
            2   C8y C    22.3300  -19.6700
            3   C8x C    23.5200  -20.3700
            4   C8y C    24.7800  -19.6700
            5   C8y C    24.7800  -18.2700
            6   C8x C    23.5200  -17.5700
            7   C8x C    26.1100  -20.0900
            8   C8y C    26.8800  -18.9700
            9   O2x O    26.1100  -17.8500
            10  N1y N    21.1400  -20.3700
            11  C1x C    19.9500  -19.6700
            12  C1x C    18.6900  -20.3700
            13  N1y N    18.6900  -21.7700
            14  C1x C    19.8800  -22.4700
            15  C1x C    21.1400  -21.7700
            16  C1b C    17.5000  -22.4700
            17  C1b C    16.3100  -21.7700
            18  C1b C    15.1200  -22.4700
            19  C1b C    13.9300  -21.7700
            20  C8y C    12.7400  -22.4700
            21  C8x C     9.2400  -20.1600
            22  C8x C     9.2400  -21.5600
            23  C8y C    10.4300  -22.2600
            24  C8y C    11.6900  -21.5600
            25  C8x C    11.6900  -20.1600
            26  C8y C    10.4300  -19.4600
            27  N4x N    10.7100  -23.6600
            28  C8x C    12.1100  -23.8000
            29  C5a C    28.2800  -18.9700
            30  N1a N    28.9800  -20.1824
            31  O5a O    28.9800  -17.7576
            32  C3b C    10.4300  -18.0600
            33  N3a N    10.4300  -16.6600
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   23  27 1
            30   27  28 1
            31   28  20 2
            32   24  20 1
            33    8  29 1
            34   29  30 1
            35   29  31 2
            36   26  32 1
            37   32  33 3
///
ENTRY       D09699                      Drug
NAME        Vilazodone hydrochloride (USAN);
            Viibryd (TN)
FORMULA     C26H27N5O2. HCl
EXACT_MASS  477.1932
MOL_WEIGHT  477.9858
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06AX24
            Chemical structure group: DG00964
            Product (DG00964): D09699<US>
EFFICACY    Antidepressant, Serotonin antagonist and reuptake inhibitor (SARI)
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      HTR1A [HSA:3350] [KO:K04153]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565], CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 163521-08-2
            PubChem: 124490439
            ChEBI: 70705
            LigandBox: D09699
ATOM        34
            1   C8x C    26.8800  -23.9400
            2   C8y C    26.8800  -25.3400
            3   C8x C    28.0700  -26.0400
            4   C8y C    29.3300  -25.3400
            5   C8y C    29.3300  -23.9400
            6   C8x C    28.0700  -23.2400
            7   C8x C    30.6600  -25.7600
            8   C8y C    31.4300  -24.6400
            9   O2x O    30.6600  -23.5200
            10  N1y N    25.6900  -26.0400
            11  C1x C    24.5000  -25.3400
            12  C1x C    23.2400  -26.0400
            13  N1y N    23.2400  -27.4400
            14  C1x C    24.4300  -28.1400
            15  C1x C    25.6900  -27.4400
            16  C1b C    22.0500  -28.1400
            17  C1b C    20.8600  -27.4400
            18  C1b C    19.6700  -28.1400
            19  C1b C    18.4800  -27.4400
            20  C8y C    17.2900  -28.1400
            21  C8x C    13.7900  -25.8300
            22  C8x C    13.7900  -27.2300
            23  C8y C    14.9800  -27.9300
            24  C8y C    16.2400  -27.2300
            25  C8x C    16.2400  -25.8300
            26  C8y C    14.9800  -25.1300
            27  N4x N    15.2600  -29.3300
            28  C8x C    16.6600  -29.4700
            29  C5a C    32.8300  -24.6400
            30  N1a N    33.5300  -25.8300
            31  O5a O    33.5300  -23.4500
            32  C3b C    14.9800  -23.7300
            33  N3a N    14.9800  -22.3300
            34  X   Cl   19.9500  -24.9900
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   23  27 1
            30   27  28 1
            31   28  20 2
            32   24  20 1
            33    8  29 1
            34   29  30 1
            35   29  31 2
            36   26  32 1
            37   32  33 3
///
ENTRY       D09700                      Drug
NAME        Yttrium Y 90 clivatuzumab tetraxetan (USAN)
FORMULA     C6496H9952N1716O2014S44. (C16H23N4O7Y)n
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            Treatment of pancreatic cancer
TARGET      MUC1 (CD227) [HSA:4582] [KO:K06568]
DBLINKS     CAS: 943976-23-6
            PubChem: 124490440
///
ENTRY       D09701                      Drug
NAME        Abiraterone acetate (JAN/USP);
            Zytiga (TN)
FORMULA     C26H33NO2
EXACT_MASS  391.2511
MOL_WEIGHT  391.5457
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L02BX03
            Product: D09701<JP/US>
EFFICACY    Antineoplastic, Androgen synthesis inhibitor
  DISEASE   Prostate cancer, castration-resistant [DS:H00024]
            Prostate cancer, castration-sensitive [DS:H00024]
TARGET      CYP17A1 [HSA:1586] [KO:K00512]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 154229-18-2
            PubChem: 124490441
            ChEBI: 68639
            LigandBox: D09701
ATOM        29
            1   C1x C    12.1800  -24.5700
            2   C1y C    12.1800  -25.9700
            3   C1x C    13.3924  -26.6700
            4   C2y C    14.6049  -25.9700
            5   C1z C    14.6049  -24.5700
            6   C1x C    13.3924  -23.8700
            7   C2x C    15.8173  -26.6700
            8   C1x C    17.0297  -25.9700
            9   C1y C    17.0297  -24.5700
            10  C1y C    15.8173  -23.8700
            11  C1y C    18.2422  -23.8700
            12  C1z C    18.2422  -22.4700
            13  C1x C    17.0297  -21.7700
            14  C1x C    15.8173  -22.4700
            15  C1x C    20.6670  -23.8700
            16  C2x C    20.6670  -22.4700
            17  C2y C    19.4546  -21.7700
            18  C8y C    19.4546  -20.3700
            19  O7a O    10.9676  -26.6700
            20  C7a C     9.7721  -25.9796
            21  C1a C     8.5847  -26.6651
            22  O6a O     9.7720  -24.5703
            23  C1a C    14.6049  -23.1700
            24  C1a C    18.2422  -21.0700
            25  C8x C    20.6711  -19.6677
            26  C8x C    20.6711  -18.2677
            27  C8x C    19.4586  -17.5677
            28  N5x N    18.2422  -18.2700
            29  C8x C    18.2422  -19.6700
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 2
            20   12  17 1
            21   17  18 1
            22    2  19 1 #Up
            23   19  20 1
            24   20  21 1
            25   20  22 2
            26    5  23 1 #Up
            27   12  24 1 #Up
            28   18  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   18  29 1
///
ENTRY       D09702                      Drug
NAME        Albaconazole (USAN/INN)
FORMULA     C20H16ClF2N5O2
EXACT_MASS  431.0961
MOL_WEIGHT  431.8231
CLASS       Antifungal
             DG01523  Triazole antifungal
EFFICACY    Antifungal
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 187949-02-6
            PubChem: 124490442
            LigandBox: D09702
ATOM        30
            1   C8x C    14.8400  -32.0600
            2   C8y C    14.8400  -33.4600
            3   C8x C    16.0524  -34.1600
            4   C8y C    17.2649  -33.4600
            5   C8y C    17.2649  -32.0600
            6   C8x C    16.0524  -31.3600
            7   X   Cl   13.6276  -34.1600
            8   N5x N    18.4773  -34.1600
            9   C8x C    19.6897  -33.4600
            10  N4y N    19.6897  -32.0600
            11  C8y C    18.4773  -31.3600
            12  O5x O    18.4773  -29.9600
            13  C1c C    20.8873  -31.3685
            14  C1d C    22.0756  -32.0545
            15  C1a C    20.8874  -29.9603
            16  C1b C    23.2664  -31.3669
            17  N4y N    23.2664  -29.9602
            18  C8y C    22.0757  -33.4598
            19  C8x C    20.8441  -34.1713
            20  C8x C    20.8445  -35.5713
            21  C8y C    22.0571  -36.2709
            22  C8x C    23.2887  -35.5594
            23  C8y C    23.2884  -34.1594
            24  X   F    24.5165  -33.4498
            25  X   F    22.0574  -37.6600
            26  O1a O    23.4279  -32.4169
            27  C8x C    24.3817  -29.1497
            28  N5x N    23.9555  -27.8386
            29  C8x C    22.5768  -27.8388
            30  N5x N    22.1509  -29.1500
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   11  12 2
            14   10  13 1
            15   13  14 1
            16   13  15 1 #Down
            17   14  16 1
            18   16  17 1
            19   14  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   23  24 1
            27   21  25 1
            28   14  26 1 #Up
            29   17  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   17  30 1
///
ENTRY       D09703                      Drug
NAME        Aminopentamide sulfate (USP)
FORMULA     C19H24N2O. H2SO4
EXACT_MASS  394.1562
MOL_WEIGHT  394.4851
EFFICACY    Antispasmodic (veterinary)
DBLINKS     PubChem: 124490443
            LigandBox: D09703
ATOM        27
            1   N1c N    17.9317  -25.8593
            2   C1c C    19.1457  -26.5602
            3   C1a C    16.7178  -26.5602
            4   C1a C    17.9317  -24.4575
            5   C1b C    20.3427  -25.8689
            6   C1a C    19.1458  -27.9618
            7   C1d C    21.7445  -25.8689
            8   C5a C    23.1463  -25.8689
            9   C8y C    21.7445  -24.4671
            10  C8y C    21.7445  -27.2707
            11  N1a N    23.8357  -27.0637
            12  O5a O    23.8443  -24.6601
            13  C8x C    22.9415  -23.7757
            14  C8x C    22.9412  -22.3739
            15  C8x C    21.7270  -21.6733
            16  C8x C    20.5301  -22.3647
            17  C8x C    20.5304  -23.7665
            18  C8x C    20.5141  -27.9816
            19  C8x C    20.5144  -29.3834
            20  C8x C    21.7285  -30.0840
            21  C8x C    22.9590  -29.3731
            22  C8x C    22.9587  -27.9713
            23  O1d O    27.8144  -25.9995
            24  S4a S    29.2163  -25.9995
            25  O1d O    30.6181  -25.9995
            26  O1d O    29.2163  -24.5977
            27  O1d O    29.2163  -27.4013
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17    9  17 1
            18   10  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   10  22 2
            24   23  24 1
            25   24  25 1
            26   24  26 2
            27   24  27 2
///
ENTRY       D09704                      Drug
NAME        Atacicept (USAN/INN)
FORMULA     C3104H4788N856O950S44
EXACT_MASS  70662.0376
MOL_WEIGHT  70707.2547
SEQUENCE    AMRSCPEEQY WDPLLGTCMS CKTICNHQSQ RTCAAFCRSL SCRKEQGKFY DHLLRDCISC
            ASICGQHPKQ CAYFCENKLR SEPKSSDKTH TCPPCPAPEA EGAPSVFLFP PKPKDTLMIS
            RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS VLTVLHQDWL
            NGKEYKCKVS NKALPSSIEK TISKAKGQPR EPQVYTLPPS RDELTKNQVS LTCLVKGFYP
            SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS CSVMHEALHN
            HYTQKSLSLS PGK
            (Disulfide bridge: 5-18, 21-33, 25-37, 42-57, 60-71, 64-75, 127-187, 233-291, 92-92', 95-95')
  TYPE      Peptide
EFFICACY    Immunosuppressant
COMMENT     fusion protein (TACI [HSA:23495] [KO:K05150] - Ig)
            Treatment of autoimmune disease
TARGET      TNFSF13 (APRIL, CD256) [HSA:8741] [KO:K05475]
            TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
DBLINKS     CAS: 845264-92-8
            PubChem: 124490444
///
ENTRY       D09705                      Drug
NAME        Bepotastine (USAN/INN)
FORMULA     C21H25ClN2O3
EXACT_MASS  388.1554
MOL_WEIGHT  388.8878
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      Chemical structure group: DG01327
            Product (DG01327): D01654<JP/US>
EFFICACY    Antiallergic, Antipruritic, H1 receptor antagonist
COMMENT     second-generation antihistamine drug
            Treatment of ocular itching
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     CAS: 125602-71-3
            PubChem: 124490445
            ChEBI: 71204
            LigandBox: D09705
ATOM        27
            1   C1c C    21.4577  -23.2474
            2   C8y C    20.1907  -23.9513
            3   C8y C    22.6543  -23.9513
            4   O2a O    21.4577  -21.8396
            5   C8x C    20.1907  -25.3591
            6   C8x C    18.9941  -23.1770
            7   C1y C    22.7247  -21.1357
            8   C8x C    18.9237  -26.0630
            9   C8x C    17.7975  -23.8809
            10  C8y C    17.7975  -25.2887
            11  X   Cl   16.5305  -25.9926
            12  C1x C    23.8510  -21.8396
            13  C1x C    25.1180  -21.1357
            14  N1y N    25.1180  -19.7984
            15  C1x C    23.9214  -19.0945
            16  C1x C    22.7247  -19.7984
            17  C1b C    26.3146  -19.0945
            18  C1b C    27.5112  -19.7280
            19  C1b C    28.7782  -19.0241
            20  C6a C    29.9748  -19.7280
            21  O6a O    31.1714  -19.0241
            22  O6a O    29.9748  -21.1357
            23  C8x C    22.6543  -25.4295
            24  C8x C    23.7806  -26.1334
            25  C8x C    25.0476  -25.4295
            26  C8x C    25.0476  -24.0217
            27  N5x N    23.8510  -23.3178
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     8  10 2
            10   10  11 1
            11    9  10 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16   7 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24    3  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    3  27 1
///
ENTRY       D09706                      Drug
NAME        Carbon monoxide (USAN)
FORMULA     CO
EXACT_MASS  27.9949
MOL_WEIGHT  28.0101
REMARK      Same as: C00237
            ATC code: V04CX08
EFFICACY    Immunomodulator
COMMENT     Prophylaxis of graft dysfunction, in patients receiving allogenic kidney transplants
DBLINKS     CAS: 630-08-0
            PubChem: 124490446
            ChEBI: 17245
            PDB-CCD: CMO
ATOM        2
            1   O0  O    24.3600  -25.9000 #+
            2   C3a C    22.9600  -25.9000 #-
BOND        1
            1     1   2 3
///
ENTRY       D09707                      Drug
NAME        Dabigatran (USAN/INN)
FORMULA     C25H25N7O3
EXACT_MASS  471.2019
MOL_WEIGHT  471.5111
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C21556
            Chemical structure group: DG00164
            Product (DG00164): D07082<JP/US>
EFFICACY    Anticoagulant, Thrombin inhibitor
COMMENT     Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
TARGET      F2 [HSA:2147] [KO:K01313]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 211914-51-1
            PubChem: 124490447
            ChEBI: 70752
            PDB-CCD: 4CC
            LigandBox: D09707
ATOM        35
            1   O6a O    32.5500  -25.9000
            2   C6a C    31.3600  -25.2000
            3   C1b C    30.1700  -25.9000
            4   C1b C    28.9800  -25.2000
            5   N1c N    27.7900  -25.9000
            6   C5a C    26.6000  -25.2000
            7   C8y C    25.4100  -25.9000
            8   O5a O    26.6000  -23.8000
            9   C8x C    24.1500  -25.2000
            10  C8y C    22.9600  -25.9000
            11  C8y C    22.9600  -27.3000
            12  C8x C    24.1500  -28.0000
            13  C8x C    25.4100  -27.3000
            14  O6a O    31.3600  -23.8000
            15  N5x N    21.6300  -25.4800
            16  C8y C    20.7900  -26.6000
            17  N4y N    21.6300  -27.7900
            18  C1a C    21.2100  -29.1200
            19  C1b C    19.4600  -26.6000
            20  N1b N    18.6900  -27.8600
            21  C8y C    17.2900  -27.8600
            22  C8x C    16.5900  -26.6000
            23  C8x C    15.1900  -26.6000
            24  C8y C    14.4900  -27.7900
            25  C8x C    15.1900  -29.0500
            26  C8x C    16.5900  -29.0500
            27  C2c C    13.0900  -27.7900
            28  N1a N    12.3900  -29.0500
            29  N2a N    12.3900  -26.6000
            30  C8y C    27.7900  -27.3000
            31  N5x N    26.6000  -28.0000
            32  C8x C    26.6000  -29.4000
            33  C8x C    27.7900  -30.1000
            34  C8x C    28.9800  -29.4000
            35  C8x C    28.9800  -28.0000
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    7  13 1
            14    2  14 2
            15   10  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 1
            19   17  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   27  29 2
            32    5  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
///
ENTRY       D09708                      Drug
NAME        Dalcetrapib (USAN/INN)
FORMULA     C23H35NO2S
EXACT_MASS  389.2389
MOL_WEIGHT  389.5945
EFFICACY    Anti-atherosclerotic, Cholesteryl ester transfer protein inhibitor
COMMENT     Preventing cardiovascular events in CHD patients and slowing progression of atherosclerosis
TARGET      CETP [HSA:1071] [KO:K16835]
DBLINKS     CAS: 211513-37-0
            PubChem: 124490448
            LigandBox: D09708
ATOM        27
            1   C1a C     8.3300  -20.6500
            2   C1c C     9.5200  -21.3500
            3   C5a C    10.7100  -20.6500
            4   S2a S    11.9000  -21.3500
            5   C8y C    11.9000  -22.7500
            6   C8x C    10.7100  -23.4500
            7   C8x C    10.7100  -24.8500
            8   C8x C    11.9000  -25.5500
            9   C8x C    13.1600  -24.8500
            10  C8y C    13.1600  -23.4500
            11  O5a O    10.7100  -19.2500
            12  C1a C     9.5200  -22.7500
            13  N1b N    14.3500  -22.7500
            14  C5a C    15.5400  -23.4500
            15  C1z C    16.7300  -22.7500
            16  O5a O    15.5400  -24.8500
            17  C1b C    17.9200  -23.4500
            18  C1c C    19.1100  -22.7500
            19  C1b C    20.3000  -23.4500
            20  C1b C    19.1100  -21.3500
            21  C1a C    20.3000  -20.6500
            22  C1a C    21.4900  -22.7500
            23  C1x C    15.5400  -20.6500
            24  C1x C    15.5400  -22.0500
            25  C1x C    17.9900  -22.0500
            26  C1x C    17.9900  -20.6500
            27  C1x C    16.7300  -19.9500
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    5  10 2
            11    3  11 2
            12    2  12 1
            13   10  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21   20  21 1
            22   19  22 1
            23   23  24 1
            24   24  15 1
            25   15  25 1
            26   25  26 1
            27   26  27 1
            28   23  27 1
///
ENTRY       D09709                      Drug
NAME        Demiditraz (USAN/INN)
FORMULA     C13H16N2
EXACT_MASS  200.1313
MOL_WEIGHT  200.2795
EFFICACY    Ectoparasiticide
DBLINKS     CAS: 944263-65-4
            PubChem: 124490449
            LigandBox: D09709
ATOM        15
            1   C8y C    11.2000  -20.4400
            2   C8x C    11.2000  -21.8400
            3   C8x C    12.4124  -22.5400
            4   C8x C    13.6249  -21.8400
            5   C8y C    13.6249  -20.4400
            6   C8y C    12.4124  -19.7400
            7   C1c C    14.8560  -19.7290
            8   C8y C    16.0612  -20.4247
            9   N4x N    16.0612  -21.8247
            10  C8x C    17.3926  -22.2573
            11  C8x C    18.2156  -21.1247
            12  N5x N    17.3926  -19.9920
            13  C1a C     9.9876  -19.7400
            14  C1a C    12.4124  -18.3402
            15  C1a C    14.8560  -18.3290
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14    1  13 1
            15    6  14 1
            16    7  15 1 #Down
///
ENTRY       D09710                      Drug
NAME        Edoxaban (USAN/INN)
FORMULA     C24H30ClN7O4S
EXACT_MASS  547.1769
MOL_WEIGHT  548.0575
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: B01AF03
            Chemical structure group: DG01398
            Product (DG01398): D09546<JP/US>
EFFICACY    Antithrombotic, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 480449-70-5
            PubChem: 124490450
            ChEBI: 85973
            LigandBox: D09710
ATOM        37
            1   C1x C    19.6700  -24.9200
            2   C1y C    19.6700  -26.3200
            3   C1y C    20.9300  -27.0200
            4   C1x C    22.1200  -26.3200
            5   C1x C    22.1200  -24.9200
            6   C1y C    20.9300  -24.2200
            7   C5a C    20.9300  -22.8200
            8   O5a O    19.6700  -22.1200
            9   N1c N    22.1200  -22.1200
            10  C1a C    23.3100  -22.8200
            11  C1a C    22.1200  -20.7200
            12  N1b N    20.9300  -28.4900
            13  C5a C    22.1200  -29.1200
            14  C5a C    23.3100  -28.4900
            15  O5a O    22.1200  -30.5900
            16  N1b N    24.5000  -29.1200
            17  O5a O    23.3100  -27.0200
            18  C8y C    25.6900  -28.4900
            19  N5x N    26.8800  -29.1200
            20  C8x C    28.0700  -28.4200
            21  C8y C    28.0700  -27.0200
            22  C8x C    26.8800  -26.3200
            23  C8x C    25.6900  -27.0900
            24  X   Cl   29.3300  -26.3200
            25  N1b N    18.4800  -27.0200
            26  C5a C    17.2900  -26.3900
            27  C8y C    16.1000  -27.0200
            28  O5a O    17.2900  -24.9200
            29  N5x N    14.8400  -26.4600
            30  C8y C    13.8600  -27.5100
            31  C8y C    14.5600  -28.7000
            32  S2x S    15.9600  -28.4200
            33  C1x C    12.4600  -27.5100
            34  C1x C    11.7600  -28.7000
            35  N1y N    12.4600  -29.8900
            36  C1x C    13.8600  -29.8900
            37  C1a C    11.7600  -31.1500
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1 #Down
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   14  17 2
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26    2  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   27  32 1
            35   30  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   31  36 1
            40   35  37 1
///
ENTRY       D09711                      Drug
NAME        Efungumab (USAN/INN)
EFFICACY    Antifungal
COMMENT     Monoclonal antibody
            Treatment of C. albicans infection
TARGET      fungal HSP90 [KO:K04079]
DBLINKS     CAS: 762260-74-2
            PubChem: 124490451
///
ENTRY       D09712                      Drug
NAME        Elacytarabine (USAN/INN)
FORMULA     C27H45N3O6
EXACT_MASS  507.3308
MOL_WEIGHT  507.6627
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Elacytarabine is lipophilic 5'-elaidic acid ester of Cytarabine [DR:D00168]
            arabinofuranosyl derivative
INTERACTION  
DBLINKS     CAS: 188181-42-2
            PubChem: 124490452
            ChEBI: 177700
            LigandBox: D09712
ATOM        36
            1   C8x C    35.7615  -20.6356
            2   N4y N    35.7615  -22.0437
            3   C8y C    36.9583  -22.7477
            4   N5x N    38.2255  -22.0437
            5   C8y C    38.2255  -20.6356
            6   C8x C    36.9583  -19.9316
            7   C1y C    34.5647  -22.7477
            8   C1y C    32.7342  -24.0853
            9   C1y C    34.1423  -24.0853
            10  O2x O    33.4382  -21.9029
            11  C1y C    32.3118  -22.7477
            12  C1b C    31.1150  -22.0437
            13  O7a O    29.9182  -22.7477
            14  C7a C    28.7214  -22.0437
            15  C1b C    27.5245  -22.7477
            16  C1b C    26.2994  -22.0536
            17  C1b C    25.1113  -22.7527
            18  C1b C    23.8990  -22.0658
            19  C1b C    22.7210  -22.7586
            20  C1b C    21.5037  -22.0687
            21  O6a O    28.7214  -20.6356
            22  O1a O    31.9019  -25.2210
            23  O1a O    34.9746  -25.2210
            24  N1a N    39.4391  -19.9216
            25  C1b C    20.2766  -22.7908
            26  C2b C    19.0606  -22.1024
            27  C2b C    17.8540  -22.8128
            28  C1b C    16.6503  -22.1314
            29  C1b C    15.4686  -22.8270
            30  C1b C    14.2527  -22.1385
            31  C1b C    13.0254  -22.8614
            32  C1b C    11.8089  -22.1733
            33  C1b C    10.6031  -22.8840
            34  C1b C     9.3986  -22.2026
            35  C1a C     8.2177  -22.8982
            36  O5x O    36.9410  -24.1499
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   2 1 #Up
            8     8   9 1
            9     9   7 1
            10    7  10 1
            11   10  11 1
            12    8  11 1
            13   11  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 2
            23    8  22 1 #Down
            24    9  23 1 #Up
            25    5  24 1
            26   20  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37    3  36 2
///
ENTRY       D09713                      Drug
NAME        Gantenerumab (USAN/INN);
            Gantenerumab (genetical recombination) (JAN)
FORMULA     C6496H10072N1740O2024S42
EXACT_MASS  146184.6967
MOL_WEIGHT  146274.6525
SEQUENCE    (gamma1-heavy chain) QVELVESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA
            PGKGLEWVSA INASGTRTYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARGK
            GNTHKPYGYV RYFDVWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP
            EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYICN VNHKPSNTKV
            DKKVEPKSCD KTHTCPPCPA PELLGGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP
            EVKFNWYVDG VEVHNAKTKP REEQYNSTYR VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP
            IEKTISKAKG QPREPQVYTL PPSRDELTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY
            KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (kappa-light chain) DIVLTQSPAT LSLSPGERAT LSCRASQSVS SSYLAWYQQK
            PGQAPRLLIY GASSRATGVP ARFSGSGSGT DFTLTISSLE PEDFATYYCL QIYNMPITFG
            QGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS
            QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1043556-46-2
            PubChem: 124490453
///
ENTRY       D09714                      Drug
NAME        Iscotrizinol (USAN)
FORMULA     C44H59N7O5
EXACT_MASS  765.4578
MOL_WEIGHT  765.9832
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 154702-15-5
            PubChem: 124490454
            LigandBox: D09714
ATOM        56
            1   N5x N    40.0400  -31.5000
            2   C8y C    40.0400  -32.9000
            3   N5x N    41.2524  -33.6000
            4   C8y C    42.4649  -32.9000
            5   N5x N    42.4649  -31.5000
            6   C8y C    41.2524  -30.8000
            7   N1b N    41.2524  -29.4002
            8   N1b N    38.8276  -33.6000
            9   N1b N    43.6960  -33.6110
            10  C8y C    44.9012  -32.9153
            11  C8y C    40.0232  -28.6903
            12  C8y C    37.6321  -32.9096
            13  C8x C    46.0835  -33.5981
            14  C8x C    47.2960  -32.8983
            15  C8y C    47.2962  -31.4983
            16  C8x C    46.1138  -30.8155
            17  C8x C    44.9013  -31.5153
            18  C7a C    48.5256  -30.7884
            19  O7a O    49.7313  -31.4845
            20  O6a O    48.5255  -29.4001
            21  C1b C    50.9135  -30.8019
            22  C1c C    52.1074  -31.4914
            23  C1b C    53.2955  -30.8054
            24  C1b C    52.1075  -32.8997
            25  C1a C    53.2993  -33.5880
            26  C1b C    54.4864  -31.4931
            27  C1b C    55.6761  -30.8063
            28  C1a C    56.8661  -31.4936
            29  C8x C    37.6320  -31.5003
            30  C8x C    36.4196  -30.8003
            31  C8y C    35.2072  -31.5003
            32  C8x C    35.2072  -32.9097
            33  C8x C    36.4196  -33.6096
            34  C5a C    33.9967  -30.8015
            35  N1b N    32.8025  -31.4912
            36  O5a O    33.9966  -29.4002
            37  C1d C    31.6145  -30.8053
            38  C1a C    30.4236  -31.4931
            39  C1a C    31.6143  -29.4002
            40  C1a C    30.4190  -30.1151
            41  C8x C    40.0235  -27.3001
            42  C8x C    38.8112  -26.5999
            43  C8y C    37.5986  -27.2996
            44  C8x C    37.5983  -28.6898
            45  C8x C    38.8106  -29.3901
            46  C7a C    36.3800  -26.5957
            47  O6a O    35.1807  -27.2880
            48  O7a O    36.3803  -25.2001
            49  C1b C    35.1828  -24.5084
            50  C1c C    33.9943  -25.1943
            51  C1b C    32.8038  -24.5066
            52  C1b C    33.9939  -26.5998
            53  C1a C    32.8009  -27.2883
            54  C1b C    31.6138  -25.1934
            55  C1b C    30.4241  -24.5061
            56  C1a C    29.2336  -25.1931
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11    7  11 1
            12    8  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   24  25 1
            27   23  26 1
            28   26  27 1
            29   27  28 1
            30   12  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   12  33 1
            36   31  34 1
            37   34  35 1
            38   34  36 2
            39   35  37 1
            40   37  38 1
            41   37  39 1
            42   37  40 1
            43   11  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   11  45 1
            49   43  46 1
            50   46  47 2
            51   46  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   50  52 1
            56   52  53 1
            57   51  54 1
            58   54  55 1
            59   55  56 1
///
ENTRY       D09715                      Drug
NAME        Lexgenleucel-T (USAN)
EFFICACY    Antiviral
COMMENT     A lentiviral HIV-based vector encoding anti-HIV antisense envelope sequences
            Treatment of HIV/AIDS
DBLINKS     PubChem: 124490455
///
ENTRY       D09716                      Drug
NAME        Mitumprotimut-T (USAN)
EFFICACY    Antineoplastic
COMMENT     Treatment of follicular B cell non-Hodgkins lymphoma
DBLINKS     PubChem: 124490456
///
ENTRY       D09717                      Drug
NAME        Preladenant (USAN/INN)
FORMULA     C25H29N9O3
EXACT_MASS  503.2393
MOL_WEIGHT  503.5563
EFFICACY    Antiparkinsonian, Adenosine A2A receptor antagonist
COMMENT     Treatment of Parkinson's disease
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 377727-87-2
            PubChem: 124490457
            LigandBox: D09717
ATOM        37
            1   C1x C    41.0900  -27.3000
            2   N1y N    41.0900  -28.7000
            3   C1x C    42.2800  -29.4000
            4   C1x C    43.5400  -28.7000
            5   N1y N    43.5400  -27.3000
            6   C1x C    42.2800  -26.6000
            7   C8y C    44.7300  -26.6000
            8   C8x C    45.9200  -27.3000
            9   C8x C    47.1800  -26.6000
            10  C8y C    47.1800  -25.2000
            11  C8x C    45.9900  -24.5000
            12  C8x C    44.7300  -25.2000
            13  O2a O    48.3700  -24.5000
            14  C1b C    49.5600  -25.2000
            15  C1b C    50.7500  -24.5000
            16  O2a O    51.9400  -25.2000
            17  C1a C    53.1300  -24.5000
            18  C1b C    39.9000  -29.4000
            19  C1b C    38.7100  -28.7000
            20  N4y N    37.5200  -29.4000
            21  C8y C    34.0200  -30.3100
            22  C8y C    35.4200  -30.3100
            23  C8y C    36.1200  -29.1200
            24  N5x N    35.4200  -27.8600
            25  C8y C    34.0200  -27.8600
            26  N4y N    33.3200  -29.1200
            27  C8x C    36.3300  -31.3600
            28  N5x N    37.6600  -30.8000
            29  N5x N    31.9200  -29.4000
            30  C8y C    31.7800  -30.8000
            31  N5x N    33.1100  -31.3600
            32  C8y C    30.5900  -31.5000
            33  O2x O    29.3300  -30.9400
            34  C8x C    28.3500  -31.9900
            35  C8x C    29.0500  -33.1800
            36  C8x C    30.4500  -32.9000
            37  N1a N    33.3100  -26.6534
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    2  18 1
            20   18  19 1
            21   19  20 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   21  26 1
            28   22  27 1
            29   27  28 2
            30   28  20 1
            31   23  20 1
            32   26  29 1
            33   29  30 2
            34   30  31 1
            35   21  31 2
            36   30  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   32  36 2
            42   25  37 1
///
ENTRY       D09718                      Drug
NAME        Sotrastaurin acetate (USAN)
FORMULA     C25H22N6O2. C2H4O2
EXACT_MASS  498.2016
MOL_WEIGHT  498.5331
REMARK      Chemical structure group: DG01406
EFFICACY    Antipsoriatic, Immunosuppressant, Protein kinase C inhibitor
COMMENT     Transplantation, T-cell mediated acute or chronic inflammatory diseases
TARGET      PRKCD [HSA:5580] [KO:K06068]
            PRKCE [HSA:5581] [KO:K18050]
            PRKCH [HSA:5583] [KO:K18051]
            PRKCQ [HSA:5588] [KO:K18052]
DBLINKS     CAS: 908351-31-5
            PubChem: 124490458
            LigandBox: D09718
ATOM        37
            1   C2y C    20.6500  -23.2400
            2   C2y C    20.6500  -21.8400
            3   C5x C    19.3200  -21.4200
            4   N1x N    18.4800  -22.5400
            5   C5x C    19.3200  -23.6600
            6   C8y C    21.8400  -23.9400
            7   C8y C    21.8400  -25.3400
            8   C8y C    23.0300  -26.0400
            9   N5x N    24.2900  -25.3400
            10  C8y C    24.2900  -23.9400
            11  N5x N    23.0300  -23.2400
            12  C8x C    20.6500  -26.0400
            13  C8x C    20.6500  -27.4400
            14  C8x C    21.8400  -28.1400
            15  C8x C    23.0300  -27.4400
            16  C8y C    21.8400  -21.1400
            17  C8y C    21.8400  -19.6700
            18  C8x C    23.1700  -21.5600
            19  N4x N    24.0100  -20.4400
            20  C8y C    23.1700  -19.2500
            21  C8x C    23.5200  -17.9200
            22  C8x C    22.4700  -16.9400
            23  C8x C    21.1400  -17.3600
            24  C8x C    20.8600  -18.7600
            25  O5x O    18.9000  -20.0200
            26  O5x O    18.9000  -24.9900
            27  N1y N    25.5500  -23.1700
            28  C1x C    26.7400  -23.8700
            29  C1x C    27.9300  -23.1700
            30  N1y N    27.9300  -21.7700
            31  C1x C    26.7400  -21.0700
            32  C1x C    25.5500  -21.7700
            33  C1a C    29.1200  -21.0700
            34  C6a C    29.4000  -26.9500
            35  O6a O    30.6124  -27.6500
            36  C1a C    28.1876  -27.6500
            37  O6a O    29.4000  -25.5500
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    7  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    8  15 2
            17    6   1 1
            18   16   2 1
            19   17  16 1
            20   16  18 2
            21   18  19 1
            22   19  20 1
            23   17  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   17  24 2
            29    3  25 2
            30    5  26 2
            31   10  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   27  32 1
            38   30  33 1
            39   34  35 1
            40   34  36 1
            41   34  37 2
///
ENTRY       D09719                      Drug
NAME        Remestemcel-L (USAN);
            Prochymal (TN)
EFFICACY    Anti-inflammatory, Immunomodulator, Tissue protectant
DBLINKS     PubChem: 124490459
///
ENTRY       D09720                      Drug
NAME        Rilpivirine (JAN/USAN/INN);
            Rekambys (TN)
FORMULA     C22H18N6
EXACT_MASS  366.1593
MOL_WEIGHT  366.4185
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AG05
            Chemical structure group: DG00663
            Product (DG00663): D09720<JP> D09958<JP/US>
            Product (mixture): D10836<JP/US> D11966<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 500287-72-9
            PubChem: 124490460
            ChEBI: 68606
            PDB-CCD: T27
            LigandBox: D09720
ATOM        28
            1   C8y C    22.1900  -21.7700
            2   C8x C    22.1900  -23.1700
            3   C8y C    23.4024  -23.8700
            4   C8y C    24.6149  -23.1700
            5   C8y C    24.6149  -21.7700
            6   C8x C    23.4024  -21.0700
            7   N1b N    25.8460  -23.8810
            8   C8y C    27.0512  -23.1853
            9   N5x N    28.2335  -23.8681
            10  C8y C    29.4460  -23.1683
            11  N5x N    29.4462  -21.7683
            12  C8x C    28.2638  -21.0855
            13  C8x C    27.0513  -21.7853
            14  N1b N    30.6770  -23.8793
            15  C8y C    31.8807  -23.1846
            16  C8x C    33.0637  -23.8678
            17  C8x C    34.2762  -23.1681
            18  C8y C    34.2765  -21.7681
            19  C8x C    33.0935  -21.0848
            20  C8x C    31.8810  -21.7846
            21  C1a C    25.8460  -21.0590
            22  C3b C    35.5057  -21.0585
            23  N3a N    36.7181  -20.3585
            24  C2b C    20.9776  -21.0700
            25  C2b C    19.7821  -21.7604
            26  C3b C    18.5947  -21.0749
            27  N3a N    17.3823  -20.3749
            28  C1a C    23.4024  -25.2698
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    5  21 1
            24   18  22 1
            25   22  23 3
            26    1  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 3
            30    3  28 1
///
ENTRY       D09721                      Drug
NAME        Sagopilone (USAN/INN)
FORMULA     C30H41NO6S
EXACT_MASS  543.2655
MOL_WEIGHT  543.7146
EFFICACY    Antineoplastic
COMMENT     Epothilone B [CPD:C12154] analog
            epothilone
            microtubule stabilizer
            Treatment of advanced solid tumors
DBLINKS     CAS: 305841-29-6
            PubChem: 124490461
            ChEBI: 177512
            LigandBox: D09721
ATOM        38
            1   C1y C    17.9200  -21.7700
            2   C1y C    17.9200  -23.1700
            3   C5x C    19.1100  -23.8700
            4   C1z C    20.3700  -23.1700
            5   C1y C    19.1100  -21.0700
            6   C1y C    21.5600  -23.8700
            7   C1x C    22.7500  -23.1700
            8   C7x C    24.0100  -23.8700
            9   O7x O    25.2000  -23.1700
            10  C1y C    25.2000  -21.7700
            11  C1x C    24.0100  -21.0700
            12  C1x C    21.5600  -19.6700
            13  C1x C    20.3700  -18.9700
            14  C1x C    19.1100  -19.6700
            15  C1y C    24.0100  -19.6700
            16  C1z C    22.7500  -18.9700
            17  C1b C    16.6600  -23.8700
            18  O1a O    21.5600  -25.2700
            19  O5x O    19.1100  -25.2700
            20  O6a O    24.0100  -25.2700
            21  O1a O    16.6600  -21.0700
            22  O2x O    24.0100  -18.2700
            23  C1a C    22.0500  -17.7800
            24  C8y C    26.4600  -21.0700
            25  C1a C    21.5600  -22.4700
            26  C1a C    19.1100  -22.7500
            27  C1a C    18.1300  -20.0900
            28  C8x C    27.6500  -21.7700
            29  C8y C    28.9100  -21.1400
            30  C8y C    28.9100  -19.7400
            31  C8x C    27.7200  -18.9700
            32  C8x C    26.4600  -19.6700
            33  N5x N    30.2400  -21.5600
            34  C8y C    31.0800  -20.4400
            35  S2x S    30.2400  -19.3200
            36  C1a C    32.4800  -20.4400
            37  C2b C    15.4700  -23.1700
            38  C2a C    14.2100  -23.8000
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   12  13 1
            12   13  14 1
            13    5  14 1
            14   11  15 1
            15   15  16 1
            16   16  12 1
            17    2  17 1 #Down
            18    6  18 1 #Down
            19    3  19 2
            20    8  20 2
            21    1  21 1 #Up
            22   16  22 1
            23   15  22 1
            24   16  23 1 #Down
            25   10  24 1 #Up
            26    4  25 1
            27    4  26 1
            28    5  27 1 #Down
            29   24  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   24  32 1
            35   29  33 1
            36   33  34 2
            37   34  35 1
            38   30  35 1
            39   34  36 1
            40   17  37 1
            41   37  38 2
///
ENTRY       D09722                      Drug
NAME        Sapacitabine (USAN/INN)
FORMULA     C26H42N4O5
EXACT_MASS  490.3155
MOL_WEIGHT  490.6355
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     nucleoside analog
INTERACTION  
DBLINKS     CAS: 151823-14-2
            PubChem: 124490462
            ChEBI: 145429
            LigandBox: D09722
ATOM        35
            1   C8y C    21.4200  -17.2900
            2   N4y N    21.4200  -18.6900
            3   C8x C    22.6100  -19.3900
            4   C8x C    23.8700  -18.6900
            5   C8y C    23.8700  -17.2900
            6   N5x N    22.6100  -16.5900
            7   N1b N    25.0600  -16.5900
            8   C5a C    26.2500  -17.2900
            9   C1b C    27.4400  -16.5900
            10  C1b C    28.6300  -17.2900
            11  C1b C    29.8200  -16.5900
            12  C1b C    31.0100  -17.2900
            13  O5x O    20.2300  -16.5900
            14  O5a O    26.2500  -18.6900
            15  C1b C    32.2000  -16.5900
            16  C1b C    33.3900  -17.2900
            17  C1b C    34.5800  -16.5900
            18  C1b C    35.7700  -17.2900
            19  C1b C    36.9600  -16.5900
            20  C1b C    38.1500  -17.2900
            21  C1b C    39.3400  -16.5900
            22  C1b C    40.5300  -17.2900
            23  C1b C    41.7200  -16.5900
            24  C1b C    42.9100  -17.2900
            25  C1a C    44.1000  -16.5900
            26  C1y C    20.2300  -19.3900
            27  C1y C    18.4100  -20.7200
            28  C1y C    19.8100  -20.7200
            29  O2x O    19.1100  -18.5500
            30  C1y C    17.9900  -19.3900
            31  C3b C    20.6500  -21.8400
            32  O1a O    17.5700  -21.8400
            33  C1b C    16.8000  -18.6900
            34  O1a O    15.5819  -19.3801
            35  N3a N    21.4999  -22.9699
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    1  13 2
            14    8  14 2
            15   12  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   26   2 1 #Up
            27   27  28 1
            28   28  26 1
            29   26  29 1
            30   29  30 1
            31   27  30 1
            32   28  31 1 #Up
            33   27  32 1 #Down
            34   30  33 1 #Up
            35   33  34 1
            36   31  35 3
///
ENTRY       D09723                      Drug
NAME        Taspoglutide (USAN/INN)
FORMULA     C152H232N40O45
EXACT_MASS  3337.7095
MOL_WEIGHT  3339.7095
SEQUENCE    His Aib Glu Gly Thr Phe Thr Ser Asp Val Ser Ser Tyr Leu Glu Gly
            Gln Ala Ala Lys Glu Phe Ile Ala Trp Leu Val Lys Aib Arg-NH2
            (-CH3 combined: 2; 29)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
COMMENT     Glucagon-like peptide 1 (GLP-1) analog [CPD:C16048]
            Treatment of type 2 diabetes
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 275371-94-3
            PubChem: 124490463
///
ENTRY       D09724                      Drug
NAME        Afatinib (USAN/INN)
FORMULA     C24H25ClFN5O3
EXACT_MASS  485.163
MOL_WEIGHT  485.9384
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: L01EB03
            Chemical structure group: DG00717
            Product (DG00717): D09733<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 850140-72-6
            PubChem: 124490464
            ChEBI: 61390
            PDB-CCD: 0WM
            LigandBox: D09724
ATOM        34
            1   C8x C    18.3954  -17.3018
            2   N5x N    18.3954  -18.6990
            3   C8y C    19.6530  -19.3977
            4   C8y C    20.8406  -18.6990
            5   C8y C    20.8406  -17.3018
            6   N5x N    19.6530  -16.6032
            7   C8x C    22.0283  -19.3977
            8   C8y C    23.2160  -18.6990
            9   C8y C    23.2160  -17.3018
            10  C8x C    22.0283  -16.6032
            11  N1b N    19.6530  -20.7949
            12  N1b N    24.4735  -19.7470
            13  C5a C    25.6612  -19.0483
            14  C2b C    26.8488  -19.7470
            15  C2b C    28.1064  -19.0483
            16  C8y C    20.8406  -21.4935
            17  C8x C    20.8406  -22.8209
            18  C8y C    22.0283  -23.5196
            19  C8y C    23.2160  -22.8209
            20  C8x C    23.2160  -21.4935
            21  C8x C    22.0283  -20.7949
            22  X   F    24.4735  -23.5196
            23  X   Cl   22.0283  -24.9867
            24  O5a O    25.6612  -17.6511
            25  C1b C    29.3047  -19.7668
            26  N1c N    30.5262  -19.0883
            27  C1a C    31.7566  -19.8255
            28  C1a C    30.5492  -17.7210
            29  O2a O    24.2039  -16.3138
            30  C1y C    25.6012  -16.3138
            31  C1x C    26.4238  -17.4459
            32  C1x C    27.7547  -17.0134
            33  O2x O    27.7547  -15.6140
            34  C1x C    26.4238  -15.1816
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   11  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   18  23 1
            26   13  24 2
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 1
            31    9  29 1
            32   30  29 1 #Down
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   30  34 1
///
ENTRY       D09725                      Drug
NAME        Emulsified influenza HA vaccine (A/H1N1);
            Arepanrix (H1N1) (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07BB02
EFFICACY    Active immunization (influenza A)
COMMENT     H1N1 influenza
INTERACTION  
DBLINKS     PubChem: 124490465
///
ENTRY       D09726                      Drug
NAME        Riferminogene pecaplasmid (JAN/INN)
EFFICACY    Blood vassel growth promoter, Fibroblast growth factor-1 (FGF1) plasmid
COMMENT     DNA (synthetic plasmid vector pCOR human interferon beta signal peptide fusion protein with 21-154-human acidic fibroblast growth factor-specifying)
DBLINKS     CAS: 1001859-46-6
            PubChem: 124490466
///
ENTRY       D09727                      Drug
NAME        Insulin degludec (USAN/INN);
            Insulin degludec (genetical recombination) (JAN);
            Tresiba (TN)
FORMULA     C274H411N65O81S6
EXACT_MASS  6099.8364
MOL_WEIGHT  6103.972
SEQUENCE    (A chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro Lys
            (Amide bridge: 29-C)
            (B chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn
            (Disulfide bridge: 6-11, A7-B7, A19-B20)
            (C chain)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01797  Insulin analog, long-acting
REMARK      Therapeutic category: 2492
            ATC code: A10AE06
            Product: D09727<JP/US>
            Product (mixture): D10570<JP> D11567<JP/US>
EFFICACY    Antidiabetic, Insulin receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     Insulin analog
            Treatment of diabetes
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     CAS: 844439-96-9
            PubChem: 124490467
///
ENTRY       D09728                      Drug
NAME        Bosutinib hydrate (JAN);
            Bosutinib monohydrate;
            Bosulif (TN)
FORMULA     C26H29Cl2N5O3. H2O
EXACT_MASS  547.1753
MOL_WEIGHT  548.4614
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA04
            Chemical structure group: DG00718
            Product (DG00718): D09728<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
TARGET      BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
            SRC [HSA:6714] [KO:K05704]
  NETWORK   N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 124490468
            ChEBI: 68533
            LigandBox: D09728
ATOM        37
            1   C8x C    19.0400  -18.3400
            2   C8y C    19.0400  -19.7400
            3   C8y C    20.2300  -20.4400
            4   C8y C    21.4900  -19.7400
            5   C8y C    21.4900  -18.3400
            6   N5x N    20.2300  -17.6400
            7   C8x C    22.6800  -20.4400
            8   C8y C    23.8700  -19.7400
            9   C8y C    23.8700  -18.3400
            10  C8x C    22.6800  -17.6400
            11  N1b N    20.2300  -21.8400
            12  O2a O    25.1300  -17.6400
            13  C1b C    26.3200  -18.3400
            14  C8y C    21.4900  -22.5400
            15  C8y C    21.4900  -23.9400
            16  C8x C    22.6800  -24.6400
            17  C8y C    23.8700  -23.9400
            18  C8y C    23.8700  -22.5400
            19  C8x C    22.6800  -21.8400
            20  X   Cl   25.1300  -24.6400
            21  C1b C    27.5100  -17.7100
            22  C1b C    28.7000  -18.4100
            23  N1y N    29.8900  -17.7100
            24  C1x C    31.0800  -18.4100
            25  C1x C    32.3400  -17.7100
            26  N1y N    32.3400  -16.3100
            27  C1x C    31.1500  -15.6100
            28  C1x C    29.8900  -16.3100
            29  O2a O    25.1300  -20.5100
            30  C1a C    26.3200  -19.8100
            31  X   Cl   20.3000  -24.6400
            32  O2a O    25.1300  -21.8400
            33  C1a C    26.3200  -22.6100
            34  C3b C    17.7800  -20.5100
            35  N3a N    16.5900  -21.2100
            36  C1a C    33.5300  -15.6100
            37  O0  O    32.6200  -22.6100
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    9  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32    8  29 1
            33   29  30 1
            34   15  31 1
            35   18  32 1
            36   32  33 1
            37    2  34 1
            38   34  35 3
            39   26  36 1
///
ENTRY       D09729                      Drug
NAME        Lixisenatide (JAN/USAN/INN);
            Adlyxin (TN);
            Lyxumia (TN)
FORMULA     C215H347N61O65S
EXACT_MASS  4855.5443
MOL_WEIGHT  4858.4904
SEQUENCE    His Gly Glu Gly Thr Phe Thr Ser Asp Leu Ser Lys Gln Met Glu Glu
            Glu Ala Val Arg Leu Phe Ile Glu Trp Leu Lys Asn Gly Gly Pro Ser
            Ser Gly Ala Pro Pro Ser Lys Lys Lys Lys Lys Lys
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: A10BJ03
            Product: D09729<JP/US>
            Product (mixture): D11034<JP/US>
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 320367-13-3
            PubChem: 124490469
            ChEBI: 85662
///
ENTRY       D09730                      Drug
NAME        Olaparib (JAN/USAN/INN);
            Lynparza (TN)
FORMULA     C24H23FN4O3
EXACT_MASS  434.1754
MOL_WEIGHT  434.4628
CLASS       Antineoplastic
             DG02942  PARP inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01XK01
            Product: D09730<JP/US>
EFFICACY    Antineoplastic, PARP inhibitor
  DISEASE   Ovarian cancer [DS:H00027]
            Ovarian cancer (BRCA-mutated) [DS:H00027]
            Ovarian cancer (HRD-positive) [DS:H00027]
            Breast cancer (BRCA-mutated, HER2-negative) [DS:H00031]
            Pancreatic adenocarcinoma (BRCA-mutated) [DS:H00019]
            Prostate cancer (HRR gene-mutataed) [DS:H00024]
COMMENT     PARP inhibition in BRCA1 [HSA:672] [KO:K10605] and BRCA2 [HSA:675] [KO:K08775] -mutation
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 763113-22-0
            PubChem: 124490470
            ChEBI: 83766
            PDB-CCD: 09L
            LigandBox: D09730
ATOM        32
            1   C8x C    14.9800  -23.2400
            2   C8x C    14.9800  -21.8400
            3   C8x C    16.1700  -21.1400
            4   C8y C    17.4300  -21.8400
            5   C8y C    17.4300  -23.2400
            6   C8x C    16.1700  -23.9400
            7   C8y C    18.6200  -21.1400
            8   N5x N    19.8100  -21.8400
            9   N4x N    19.8100  -23.2400
            10  C8y C    18.6200  -23.9400
            11  O5x O    18.6200  -25.3400
            12  C1b C    18.6200  -19.7400
            13  C8y C    19.8100  -19.0400
            14  C8x C    19.8100  -17.6400
            15  C8x C    21.0700  -16.9400
            16  C8y C    22.2600  -17.6400
            17  C8y C    22.2600  -19.0400
            18  C8x C    21.0700  -19.7400
            19  X   F    23.4500  -16.9400
            20  C5a C    23.4500  -19.7400
            21  N1y N    24.6400  -19.0400
            22  O5a O    23.4500  -21.1400
            23  C1x C    24.6400  -17.6400
            24  C1x C    25.9000  -16.9400
            25  N1y N    27.0900  -17.6400
            26  C1x C    27.0900  -19.0400
            27  C1x C    25.9000  -19.7400
            28  C5a C    28.2800  -16.9400
            29  C1y C    29.4700  -17.6400
            30  O5a O    28.2800  -15.5400
            31  C1x C    30.8700  -17.6400
            32  C1x C    30.1700  -18.8300
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    7  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   21  27 1
            31   25  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 1
            35   31  32 1
            36   32  29 1
///
ENTRY       D09731                      Drug
NAME        Crizotinib (JAN/USAN/INN);
            Xalkori (TN)
FORMULA     C21H22Cl2FN5O
EXACT_MASS  449.1185
MOL_WEIGHT  450.3367
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
            Metabolizing enzyme inhibitor
             DG02892  CYP2B6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02908  SLC22A1 inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01ED01
            Product: D09731<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (ALK or ROS1-positive) [DS:H00014]
            Anaplastic large cell lymphoma (ALK-positive) [DS:H01601]
            Inflammatory myofibroblastic tumor (ALK-positive)
TARGET      EML4-ALK [HSA_VAR:238v1] [HSA:238] [KO:K05119]
            ROS1* [HSA_VAR:6098v1] [HSA:6098] [KO:K05088]
  NETWORK   N10003  First-generation tyrosine kinase inhibitor to ALK fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION CYP inhibition: CYP2B6 [HSA:1555], CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243], SLC22A1 [HSA:6580], SLC22A2 [HSA:6582]
DBLINKS     CAS: 877399-52-5
            PubChem: 124490471
            ChEBI: 64310
            PDB-CCD: VGH
            LigandBox: D09731
ATOM        30
            1   C8x C    15.1200  -18.3400
            2   C8y C    15.1200  -19.7400
            3   C8x C    16.3100  -20.4400
            4   C8y C    17.5700  -19.7400
            5   C8y C    17.5700  -18.3400
            6   N5x N    16.3100  -17.6400
            7   N1a N    18.7600  -17.6400
            8   O2a O    18.7600  -20.4400
            9   C1c C    19.9500  -19.7400
            10  C8y C    21.1400  -20.4400
            11  C8y C    21.1400  -21.8400
            12  C8x C    22.4000  -22.5400
            13  C8x C    23.5900  -21.8400
            14  C8y C    23.5900  -20.4400
            15  C8y C    22.4000  -19.7400
            16  X   Cl   22.4000  -18.3400
            17  X   F    24.7800  -19.7400
            18  X   Cl   19.9500  -22.5400
            19  C1a C    19.9500  -18.3400
            20  C8y C    13.9300  -20.4400
            21  C8x C    12.8100  -19.6700
            22  N5x N    11.6900  -20.4400
            23  N4y N    12.1100  -21.7700
            24  C8x C    13.5100  -21.7700
            25  C1y C    10.9200  -22.4700
            26  C1x C     9.7300  -21.7700
            27  C1x C     8.4700  -22.4700
            28  N1x N     8.4700  -23.8700
            29  C1x C     9.6600  -24.5700
            30  C1x C    10.9200  -23.8700
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   15  16 1
            18   14  17 1
            19   11  18 1
            20    9  19 1 #Down
            21    2  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   20  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
///
ENTRY       D09732                      Drug
NAME        Ritobegron ethyl hydrochloride (JAN)
FORMULA     C23H31NO5. HCl
EXACT_MASS  437.1969
MOL_WEIGHT  437.9569
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
EFFICACY    Overactive bladder agent, beta3-Adrenergic receptor agonist
TARGET      ADRB3 [HSA:155] [KO:K04143]
INTERACTION  
DBLINKS     PubChem: 124490472
            LigandBox: D09732
ATOM        30
            1   C8x C     9.4500  -16.8700
            2   C8y C     9.4500  -15.4700
            3   C8x C    10.6400  -14.7700
            4   C8x C    11.9000  -15.4700
            5   C8y C    11.9000  -16.8700
            6   C8x C    10.6400  -17.5700
            7   O1a O     8.2600  -14.7700
            8   C1c C    13.0900  -17.5700
            9   C1c C    14.2800  -16.8700
            10  O1a O    13.0900  -18.9700
            11  N1b N    15.4700  -17.5700
            12  C1a C    14.2800  -15.4700
            13  C1b C    16.6600  -16.8700
            14  C1b C    17.8500  -17.5700
            15  C8y C    19.0400  -16.8700
            16  C8x C    19.0400  -15.4700
            17  C8y C    20.3000  -14.7700
            18  C8y C    21.4900  -15.4700
            19  C8x C    21.4900  -16.8700
            20  C8y C    20.3000  -17.5700
            21  C1a C    20.3000  -18.9700
            22  C1a C    20.3000  -13.3700
            23  O2a O    22.6800  -14.7700
            24  C1b C    23.9400  -15.4700
            25  C7a C    25.1300  -14.7700
            26  O7a O    26.3200  -15.4700
            27  O6a O    25.1300  -13.3700
            28  C1b C    27.5100  -14.7700
            29  C1a C    28.7000  -15.4700
            30  X   Cl   28.8400  -18.7600
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12    9  12 1 #Down
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   20  21 1
            23   17  22 1
            24   18  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   26  28 1
            30   28  29 1
///
ENTRY       D09733                      Drug
NAME        Afatinib dimaleate (USAN);
            Afatinib maleate (JAN);
            Gilotrif (TN);
            Giotrif (TN)
FORMULA     C24H25ClFN5O3. (C4H4O4)2
EXACT_MASS  717.1849
MOL_WEIGHT  718.0827
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EB03
            Chemical structure group: DG00717
            Product (DG00717): D09733<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (EGFR mutation positive) [DS:H00014]
TARGET      EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
  NETWORK   N10005  First/second-generation tyrosine kinase inhibitor to EGFR mutation
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 124490473
            ChEBI: 76003
            LigandBox: D09733
ATOM        50
            1   C8x C    14.1460  -17.3152
            2   N5x N    14.1460  -18.7173
            3   C8y C    15.4079  -19.4184
            4   C8y C    16.5997  -18.7173
            5   C8y C    16.5997  -17.3152
            6   N5x N    15.4079  -16.6142
            7   C8x C    17.7915  -19.4184
            8   C8y C    18.9833  -18.7173
            9   C8y C    18.9833  -17.3152
            10  C8x C    17.7915  -16.6142
            11  N1b N    15.4079  -20.8205
            12  N1b N    20.2452  -19.7689
            13  C5a C    21.4370  -19.0679
            14  C2b C    22.6288  -19.7689
            15  C2b C    23.8907  -19.0679
            16  C8y C    16.5997  -21.5216
            17  C8x C    16.5997  -22.8536
            18  C8y C    17.7915  -23.5547
            19  C8y C    18.9833  -22.8536
            20  C8x C    18.9833  -21.5216
            21  C8x C    17.7915  -20.8205
            22  X   F    20.2452  -23.5547
            23  X   Cl   17.7915  -25.0269
            24  O5a O    21.4370  -17.6657
            25  C1b C    25.0826  -19.7689
            26  N1c N    26.2744  -19.1380
            27  C1a C    27.5363  -19.8390
            28  C1a C    26.2744  -17.7359
            29  O2a O    19.9648  -16.3337
            30  C1y C    21.3669  -16.3337
            31  C1x C    22.1381  -17.4554
            32  C1x C    23.4701  -17.0348
            33  O2x O    23.4701  -15.6327
            34  C1x C    22.1381  -15.2120
            35  C2b C    34.1937  -18.4360
            36  C2b C    35.5959  -18.4360
            37  C6a C    33.4927  -19.6502
            38  O6a O    32.0907  -19.6502
            39  O6a O    34.1841  -20.8475
            40  C6a C    36.2969  -19.6502
            41  O6a O    37.6988  -19.6502
            42  O6a O    35.6055  -20.8475
            43  C2b C    34.1937  -18.4360
            44  C2b C    35.5959  -18.4360
            45  C6a C    36.2969  -19.6502
            46  O6a O    37.6988  -19.6502
            47  O6a O    35.6055  -20.8475
            48  C6a C    33.4927  -19.6502
            49  O6a O    32.0907  -19.6502
            50  O6a O    34.1841  -20.8475
BOND        51
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   11  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   18  23 1
            26   13  24 2
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 1
            31    9  29 1
            32   30  29 1 #Down
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   30  34 1
            38   35  36 2
            39   35  37 1
            40   37  38 1
            41   37  39 2
            42   36  40 1
            43   40  41 2
            44   40  42 1
            45   43  44 2
            46   43  48 1
            47   48  49 1
            48   48  50 2
            49   44  45 1
            50   45  46 2
            51   45  47 1
BRACKET     1    30.4500  -22.4000   30.4500  -17.5000
            1    38.6400  -17.5000   38.6400  -22.4000
            1  2
  ORIGINAL  1   35  36  40  41  42  37  38  39
  REPEAT    1   43  44  45  46  47  48  49  50
///
ENTRY       D09735                      Drug
NAME        Sodium hyaluronate crosslinked polymer crosslinked with vinylsulfone (JAN)
REMARK      Product (mixture): D10573<JP>
EFFICACY    Joint function improving agent
DBLINKS     PubChem: 124490475
///
ENTRY       D09736                      Drug
NAME        Iron (III) hexacyanoferrate (II);
            Radiogardase (TN)
FORMULA     (Fe. (CN)6)3. 4Fe. xH2O
REMARK      Therapeutic category: 3929
            Product: D09736<JP>
EFFICACY    Antidote
COMMENT     see Prussian blue insoluble [DR:D05647]
INTERACTION  
DBLINKS     PubChem: 124490476
ATOM        44
            1   Z   Fe   13.0900  -13.3700 #2+
            2   C3b C    13.0900  -11.9700 #-
            3   C3b C    13.0900  -14.7700 #-
            4   N3a N    13.0900  -10.5700
            5   N3a N    13.0900  -16.1700
            6   C3b C    11.8776  -12.6700 #-
            7   N3a N    10.6651  -11.9700
            8   C3b C    14.5824  -14.2100 #-
            9   N3a N    15.7949  -14.9100
            10  C3b C    11.8776  -14.0700 #-
            11  N3a N    10.6651  -14.7700
            12  C3b C    14.8624  -11.9000 #-
            13  N3a N    15.9224  -10.9801
            14  Z   Fe   21.2800  -15.8900 #3+
            15  O0  O    22.5400  -11.9000
            16  Z   Fe   13.0900  -13.3700 #2+
            17  C3b C    13.0900  -11.9700 #-
            18  N3a N    13.0900  -10.5700
            19  C3b C    13.0900  -14.7700 #-
            20  N3a N    13.0900  -16.1700
            21  C3b C    11.8776  -12.6700 #-
            22  N3a N    10.6651  -11.9700
            23  C3b C    14.5824  -14.2100 #-
            24  N3a N    15.7949  -14.9100
            25  C3b C    11.8776  -14.0700 #-
            26  N3a N    10.6651  -14.7700
            27  C3b C    14.8624  -11.9000 #-
            28  N3a N    15.9224  -10.9801
            29  Z   Fe   13.0900  -13.3700 #2+
            30  C3b C    13.0900  -11.9700 #-
            31  N3a N    13.0900  -10.5700
            32  C3b C    13.0900  -14.7700 #-
            33  N3a N    13.0900  -16.1700
            34  C3b C    11.8776  -12.6700 #-
            35  N3a N    10.6651  -11.9700
            36  C3b C    14.5824  -14.2100 #-
            37  N3a N    15.7949  -14.9100
            38  C3b C    11.8776  -14.0700 #-
            39  N3a N    10.6651  -14.7700
            40  C3b C    14.8624  -11.9000 #-
            41  N3a N    15.9224  -10.9801
            42  Z   Fe   21.2800  -15.8900 #3+
            43  Z   Fe   21.2800  -15.8900 #3+
            44  Z   Fe   21.2800  -15.8900 #3+
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 3
            4     3   5 3
            5     1   6 1 #Down
            6     6   7 3
            7     1   8 1 #Up
            8     8   9 3
            9     1  10 1 #Up
            10   10  11 3
            11    1  12 1 #Down
            12   12  13 3
            13   16  17 1
            14   16  19 1
            15   17  18 3
            16   19  20 3
            17   16  21 1 #Down
            18   21  22 3
            19   16  23 1 #Up
            20   23  24 3
            21   16  25 1 #Up
            22   25  26 3
            23   16  27 1 #Down
            24   27  28 3
            25   29  30 1
            26   29  32 1
            27   30  31 3
            28   32  33 3
            29   29  34 1 #Down
            30   34  35 3
            31   29  36 1 #Up
            32   36  37 3
            33   29  38 1 #Up
            34   38  39 3
            35   29  40 1 #Down
            36   40  41 3
BRACKET     1     8.8200  -16.9400    8.8200   -9.4500
            1    17.3600   -9.4500   17.3600  -16.9400
            1  3
  ORIGINAL  1    1   2   4   3   5   6   7   8   9  10  11  12  13
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
            1   32  33  34  35  36  37  38  39  40  41
            2    20.2300  -16.8700   20.2300  -14.4900
            2    23.5900  -14.4900   23.5900  -16.8700
            2  4
  ORIGINAL  2   14
  REPEAT    2   42  43  44
            3    20.2300  -12.9500   20.2300  -10.7800
            3    23.3800  -10.7800   23.3800  -12.9500
            3  x
  ORIGINAL  3   15
  REPEAT    3 
///
ENTRY       D09738                      Drug
NAME        Asparagine (NF);
            L-Asparagine monohydrate
FORMULA     C4H8N2O3. H2O
EXACT_MASS  150.0641
MOL_WEIGHT  150.1332
EFFICACY    Supplement (amino acid)
DBLINKS     CAS: 5794-13-8
            PubChem: 124490478
            LigandBox: D09738
ATOM        10
            1   C1c C    24.4300  -20.3700
            2   C1b C    25.6200  -19.7400
            3   N1a N    24.5000  -21.9100
            4   C5a C    26.8100  -20.3700
            5   N1a N    28.0700  -19.7400
            6   O5a O    26.8100  -21.7700
            7   C6a C    23.2400  -19.7400
            8   O6a O    22.0500  -20.4400
            9   O6a O    23.2400  -18.3400
            10  O0  O    31.9200  -19.8100
BOND        8
            1     1   2 1
            2     1   3 1 #Down
            3     2   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       D09739                      Drug
NAME        Bismuth subcitrate potassium (USAN)
FORMULA     (C6H5O7)2. Bi. 5K
EXACT_MASS  781.806
MOL_WEIGHT  782.6713
REMARK      ATC code: A02BX05
            Chemical structure group: DG00027
            Product (mixture): D10245<US>
EFFICACY    Anti-ulcerative
INTERACTION  
DBLINKS     CAS: 880149-29-1
            PubChem: 124490479
            LigandBox: D09739
ATOM        32
            1   Z   Bi   30.3800  -17.8500 #3+
            2   C1d C    23.9400  -19.8800
            3   C1b C    22.7500  -20.5800
            4   C1b C    25.1300  -20.5800
            5   C6a C    24.6400  -18.6900
            6   O1a O    23.2400  -18.6900
            7   C6a C    21.5600  -19.9500
            8   C6a C    25.1300  -21.9800
            9   O6a O    23.9400  -17.5000 #-
            10  O6a O    26.0400  -18.6900
            11  O6a O    20.3000  -20.6500 #-
            12  O6a O    21.5600  -18.5500
            13  O6a O    26.3900  -22.6800 #-
            14  O6a O    23.9400  -22.6800
            15  Z   K    29.8900  -19.6700 #+
            16  Z   K    31.5000  -19.6000 #+
            17  Z   K    29.8900  -21.2100 #+
            18  Z   K    31.5700  -21.2100 #+
            19  Z   K    30.7300  -22.6800 #+
            20  C1d C    23.9400  -19.8800
            21  C1b C    22.7500  -20.5800
            22  C6a C    21.5600  -19.9500
            23  O6a O    20.3000  -20.6500 #-
            24  O6a O    21.5600  -18.5500
            25  C1b C    25.1300  -20.5800
            26  C6a C    25.1300  -21.9800
            27  O6a O    26.3900  -22.6800 #-
            28  O6a O    23.9400  -22.6800
            29  C6a C    24.6400  -18.6900
            30  O6a O    23.9400  -17.5000 #-
            31  O6a O    26.0400  -18.6900
            32  O1a O    23.2400  -18.6900
BOND        24
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     7  11 1
            10    7  12 2
            11    8  13 1
            12    8  14 2
            13   20  21 1
            14   20  25 1
            15   20  29 1
            16   20  32 1
            17   21  22 1
            18   25  26 1
            19   29  30 1
            20   29  31 2
            21   22  23 1
            22   22  24 2
            23   26  27 1
            24   26  28 2
BRACKET     1    19.3900  -23.7300   19.3900  -16.5200
            1    27.5100  -16.5200   27.5100  -23.7300
            1  2
  ORIGINAL  1    2   3   7  11  12   4   8  13  14   5   9  10   6
  REPEAT    1   20  21  22  23  24  25  26  27  28  29  30  31  32
///
ENTRY       D09740                      Drug
NAME        Bornyl acetate (USAN)
FORMULA     C12H20O2
EXACT_MASS  196.1463
MOL_WEIGHT  196.286
REMARK      Same as: C11338
EFFICACY    Sedative
COMMENT     monoterpene
DBLINKS     CAS: 20347-65-3
            PubChem: 124490480
            ChEBI: 3151
            LigandBox: D09740
ATOM        14
            1   C1z C    25.9700  -19.8100
            2   C1z C    26.6700  -18.6900
            3   C1y C    24.6400  -20.5100
            4   C1x C    27.5100  -20.0200
            5   C1a C    25.5500  -18.7600
            6   C1y C    26.6700  -21.0000
            7   C1a C    26.2500  -17.7800
            8   C1a C    27.4400  -18.2000
            9   C1x C    25.3400  -21.9800
            10  O7a O    23.8000  -21.4200
            11  C1x C    28.2800  -21.4200
            12  C7a C    22.5400  -21.3500
            13  C1a C    21.9100  -22.4700
            14  O6a O    21.9100  -20.3000
BOND        15
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1
            5     2   8 1
            6     3   9 1
            7     3  10 1 #Down
            8     4  11 1
            9     6   9 1
            10    6  11 1
            11   10  12 1
            12    1   2 1
            13   12  13 1
            14    1   3 1
            15   12  14 2
///
ENTRY       D09741            Mixture   Drug
NAME        Drospirenone and ethinylestradiol;
            Drospirenone and ethinylestradiol betadex;
            Angeliq (TN);
            Yaz (TN);
            Flexyess (TN)
COMPONENT   Drospirenone [DR:D03917], (Ethinylestradiol betadex | Ethinyl estradiol [DR:D00554])
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2482
            ATC code: G03AA12
            Product: D09741<JP/US>
EFFICACY    Menstruation disorder agent
COMMENT     Drospirenone is a substrate of CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 124490481
///
ENTRY       D09742            Mixture   Drug
NAME        Lansoprazole, amoxicillin hydrate and metronidazole;
            Lampion (TN)
COMPONENT   Lansoprazole [DR:D00355], (Amoxicillin hydrate [DR:D00229] | Amoxicillin [DR:D07452]), Metronidazole [DR:D00409]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BD03 J01RA01
EFFICACY    Antibacterial
COMMENT     Lansoprazole is primarily metabolized by CYP2C19 and CYP3A4.
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 124490482
///
ENTRY       D09743            Mixture   Drug
NAME        Telmisartan and amlodipine besilate (JP18);
            Telmisartan and amlodipine besylate;
            Micamlo (TN);
            Twynsta (TN)
COMPONENT   Telmisartan [DR:D00627], Amlodipine besilate [DR:D00615]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DB04
            Product: D09743<JP/US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Telmisartan is primarily metabolized by UDP-glucuronosyltransferase (UGT).
            Amlodipine is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 124490483
///
ENTRY       D09744            Mixture   Drug
NAME        Pioglitazone hydrochloride and metformin hydrochloride (JP18);
            Pioglitazone and metformin;
            Metact (TN)
COMPONENT   (Pioglitazone hydrochloride [DR:D00945] | Pioglitazone [DR:D08378]), (Metformin hydrochloride [DR:D00944] | Metformin [DR:D04966])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      Therapeutic category: 3969
            ATC code: A10BD05
            Product: D09744<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 124490484
///
ENTRY       D09745            Mixture   Drug
NAME        Valsartan and amlodipine besilate;
            Exforge (TN)
COMPONENT   Valsartan [DR:D00400], Amlodipine besilate [DR:D00615]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DB01
            Product: D09745<JP/US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Anmlodipine is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 124490485
///
ENTRY       D09746                      Drug
NAME        Dalotuzumab (USAN)
SEQUENCE    (A chain)
            QVQLQESGPG LVKPSETLSL TCTVSGYSIT GGYLWNWIRQ PPGKGLEWIG YISYDGTNNY
            KPSLKDRVTI SRDTSKNQFS LKLSSVTAAD TAVYYCARYG RVFFDYWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (B chain)
            DIVMTQSPLS LPVTPGEPAS ISCRSSQSIV HSNGNTYLQW YLQKPGQSPQ LLIYKVSNRL
            YGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSHVP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: A22-A96, A144-A200, A261-A321, A367-A425, A226-A'226, A229-A'229, B23-B93, B139-B199, A220-B219, A'220-B'219)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-insulin-like growth factor (IGF) 1 receptor antibody
COMMENT     Monoclonal antibody
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 1005389-60-5
            PubChem: 124490486
///
ENTRY       D09747                      Drug
NAME        Difeterol phosphate (JAN)
FORMULA     C25H29NO2. H3PO4
EXACT_MASS  473.1967
MOL_WEIGHT  473.4984
REMARK      Chemical structure group: DG02077
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     PubChem: 124490487
            LigandBox: D09747
ATOM        33
            1   C8x C    12.9500  -23.3800
            2   C8x C    12.9500  -24.7800
            3   C8x C    14.1624  -25.4800
            4   C8x C    15.3749  -24.7800
            5   C8y C    15.3749  -23.3800
            6   C8x C    14.1624  -22.6800
            7   C1c C    16.6060  -22.6690
            8   C8y C    17.8112  -23.3647
            9   C8x C    17.8116  -24.7796
            10  C8x C    19.0242  -25.4793
            11  C8x C    20.2365  -24.7789
            12  C8x C    20.2360  -23.3639
            13  C8x C    19.0234  -22.6643
            14  O2a O    16.6057  -21.2801
            15  C1b C    17.8062  -20.5866
            16  C1b C    18.9962  -21.2735
            17  N1c N    20.1860  -20.5862
            18  C1c C    21.3763  -21.2732
            19  C1a C    20.1859  -19.1802
            20  C1c C    22.5659  -20.5861
            21  C1a C    21.3767  -22.6797
            22  C8y C    23.7563  -21.2732
            23  O1a O    22.5658  -19.1802
            24  C8x C    23.7566  -22.6797
            25  C8x C    24.9692  -23.3795
            26  C8x C    26.1815  -22.6792
            27  C8x C    26.1812  -21.2727
            28  C8x C    24.9686  -20.5729
            29  P1b P    29.3300  -21.9800
            30  O1c O    29.3300  -20.5800
            31  O1c O    29.3300  -23.3800
            32  O1c O    30.7300  -21.9800
            33  O1c O    27.9300  -21.9800
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 1
            23   20  22 1
            24   20  23 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   22  28 1
            31   29  30 2
            32   29  31 1
            33   29  32 1
            34   29  33 1
///
ENTRY       D09748                      Drug
NAME        Difeterol (JAN/INN)
FORMULA     C25H29NO2
EXACT_MASS  375.2198
MOL_WEIGHT  375.5033
REMARK      Chemical structure group: DG02077
EFFICACY    Antihistaminic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 14587-50-9
            PubChem: 124490488
            ChEBI: 177486
            LigandBox: D09748
ATOM        28
            1   C8x C    18.4100  -21.2100
            2   C8x C    18.4100  -22.6100
            3   C8x C    19.6700  -23.3100
            4   C8x C    20.8600  -22.6100
            5   C8y C    20.8600  -21.2100
            6   C8x C    19.6700  -20.5100
            7   C1c C    22.1200  -20.4400
            8   C8y C    23.3100  -21.1400
            9   C8x C    23.3100  -22.6100
            10  C8x C    24.5000  -23.3100
            11  C8x C    25.7600  -22.6100
            12  C8x C    25.7600  -21.1400
            13  C8x C    24.5000  -20.4400
            14  O2a O    22.1200  -19.1100
            15  C1b C    23.3100  -18.4100
            16  C1b C    24.5000  -19.0400
            17  N1c N    25.6900  -18.4100
            18  C1c C    26.8800  -19.0400
            19  C1a C    25.6900  -16.9400
            20  C1c C    28.0700  -18.4100
            21  C1a C    26.8800  -20.5100
            22  C8y C    29.2600  -19.0400
            23  O1a O    28.0700  -16.9400
            24  C8x C    29.2600  -20.5100
            25  C8x C    30.4500  -21.2100
            26  C8x C    31.7100  -20.5100
            27  C8x C    31.7100  -19.0400
            28  C8x C    30.4500  -18.3400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 1
            23   20  22 1
            24   20  23 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   22  28 1
///
ENTRY       D09749                      Drug
NAME        Itasetron hydrochloride hydrate (JAN)
FORMULA     C16H20N4O2. HCl. H2O
EXACT_MASS  354.1459
MOL_WEIGHT  354.8318
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
             DG01762  Antiemetic
REMARK      Chemical structure group: DG01240
EFFICACY    Anti-emetic, Serotonin 5-HT3 receptor antagonist
TARGET      HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
INTERACTION  
DBLINKS     PubChem: 124490489
            LigandBox: D09749
ATOM        24
            1   C1x C    19.8800  -20.9300
            2   C1x C    20.2300  -19.7400
            3   C1y C    21.0700  -20.6500
            4   C1y C    21.4200  -19.4600
            5   N1y N    20.1600  -18.1300
            6   C1x C    22.9600  -20.6500
            7   C1x C    22.6800  -19.4600
            8   C1y C    24.0100  -21.2100
            9   N1b N    25.0600  -22.0500
            10  C5a C    26.2500  -22.0500
            11  N4y N    26.8800  -21.0000
            12  O5a O    26.8800  -23.2400
            13  C8y C    28.1400  -21.0000
            14  C1a C    19.3900  -16.9400
            15  C8y C    28.4900  -19.8800
            16  N4x N    27.5100  -19.1100
            17  C8y C    26.5300  -19.8800
            18  O5x O    25.2000  -19.3900
            19  C8x C    29.0500  -22.0500
            20  C8x C    30.3800  -21.7700
            21  C8x C    30.8000  -20.5800
            22  C8x C    29.8200  -19.5300
            23  X   Cl   32.8300  -19.1100
            24  O0  O    33.3200  -20.9300
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13    4   5 1
            14    7   8 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   17  18 2
            21   13  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   15  22 2
///
ENTRY       D09750                      Drug
NAME        Ipidacrine hydrochloride hydrate (JAN)
FORMULA     C12H16N2. HCl. H2O
EXACT_MASS  242.1186
MOL_WEIGHT  242.7451
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      ATC code: N06DA05
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor
COMMENT     Acridine derivative
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     PubChem: 124490490
            LigandBox: D09750
ATOM        16
            1   C1x C    19.1100  -20.1600
            2   C1x C    19.1100  -21.5600
            3   C1x C    20.3224  -22.2600
            4   C8y C    21.5349  -21.5600
            5   C8y C    21.5349  -20.1600
            6   C1x C    20.3224  -19.4600
            7   N5x N    22.7473  -22.2600
            8   C8y C    23.9597  -21.5600
            9   C8y C    23.9597  -20.1600
            10  C8y C    22.7473  -19.4600
            11  C1x C    25.2912  -21.9926
            12  C1x C    26.1141  -20.8600
            13  C1x C    25.2912  -19.7274
            14  N1a N    22.7473  -18.0600
            15  X   Cl   28.2800  -19.6000
            16  O0  O    28.7000  -21.0700
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
///
ENTRY       D09751                      Drug
NAME        Selandopam hydrochloride hydrate (JAN);
            Zelandopam hydrochloride hydrate
FORMULA     C15H15NO4. HCl. H2O
EXACT_MASS  327.0874
MOL_WEIGHT  327.7601
EFFICACY    Antihypertensive
COMMENT     Treatment of heart failure and hypertension
DBLINKS     PubChem: 124490491
            LigandBox: D09751
ATOM        22
            1   C8y C    23.5900  -23.5900
            2   C8y C    23.5900  -22.1900
            3   C8x C    22.4000  -21.4900
            4   C8x C    21.1400  -22.1900
            5   C8y C    21.1400  -23.5900
            6   C8y C    22.4000  -24.2900
            7   C1y C    19.9500  -24.2900
            8   C1x C    19.9500  -25.6900
            9   N1x N    21.1400  -26.3900
            10  C1x C    22.4000  -25.6900
            11  C8y C    18.7600  -23.5900
            12  C8x C    18.7600  -22.1900
            13  C8x C    17.5000  -21.4900
            14  C8y C    16.3100  -22.1900
            15  C8y C    16.3100  -23.5900
            16  C8x C    17.5000  -24.2900
            17  O1a O    24.7800  -24.2900
            18  O1a O    24.7800  -21.4900
            19  O1a O    15.1200  -24.2900
            20  O1a O    15.1200  -21.4900
            21  X   Cl   27.9300  -23.4500
            22  O0  O    28.4200  -25.2700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    6  10 1
            12    7  11 1 #Up
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    1  17 1
            20    2  18 1
            21   15  19 1
            22   14  20 1
///
ENTRY       D09752                      Drug
NAME        Carpronium chloride hydrate (JAN)
FORMULA     C8H18NO2. Cl. H2O
EXACT_MASS  213.1132
MOL_WEIGHT  213.7023
CLASS       Neuropsychiatric agent
             DG01490  Muscarinic cholinergic receptor agonist
REMARK      Therapeutic category: 2679
            Chemical structure group: DG01289
            Product (DG01289): D01175<JP> D09752<JP>
EFFICACY    Hair growth stimulant, Muscarinic acetylcholine receptor agonist
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     PubChem: 124490492
            LigandBox: D09752
ATOM        13
            1   N1d N    21.0000  -20.1600 #+
            2   C1b C    22.1200  -20.7900
            3   C1a C    20.2300  -18.6900
            4   C1a C    19.5300  -20.1600
            5   C1a C    20.2300  -21.5600
            6   C1b C    23.2400  -20.1600
            7   C1b C    24.4300  -20.7900
            8   C7a C    25.5500  -20.1600
            9   O7a O    26.6700  -20.7900
            10  O6a O    25.5500  -18.7600
            11  C1a C    27.8600  -20.0900
            12  X   Cl   30.5900  -20.4400 #-
            13  O0  O    31.5700  -17.9200
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
///
ENTRY       D09753                      Drug
NAME        Saxagliptin hydrate (JAN);
            Onglyza (TN)
FORMULA     C18H25N3O2. H2O
EXACT_MASS  333.2052
MOL_WEIGHT  333.4253
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 3969
            ATC code: A10BH03
            Chemical structure group: DG00119
            Product (DG00119): D09753<JP> D10262<US>
            Product (mixture): D10826<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type II diabetes mellitus and metabolic syndrome
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 945667-22-1
            PubChem: 124490493
            ChEBI: 71271
            LigandBox: D09753
ATOM        24
            1   C1z C    23.3800  -20.7900
            2   C1x C    22.6800  -22.1900
            3   C1y C    22.6800  -23.4500
            4   C1y C    22.1900  -22.7500
            5   C1z C    24.5000  -22.7500
            6   C1x C    21.1400  -23.8700
            7   C1x C    23.8000  -24.4300
            8   C1x C    22.1900  -21.4200
            9   C1x C    23.3800  -23.3800
            10  C1x C    24.5000  -21.4200
            11  C1c C    23.3800  -19.3900
            12  C5a C    24.5700  -18.7600
            13  N1a N    22.1900  -18.7600
            14  N1y N    25.7600  -19.3900
            15  O5a O    24.5700  -17.3600
            16  C1y C    26.1800  -20.7200
            17  C1y C    27.5800  -20.7200
            18  C1x C    28.0000  -19.3200
            19  C1y C    26.8100  -18.6200
            20  C3b C    26.8100  -17.2200
            21  N3a N    26.8100  -15.8200
            22  O1a O    25.8300  -22.7500
            23  C1x C    26.8800  -21.9100
            24  O0  O    29.1200  -24.3600
BOND        27
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13    1  11 1
            14   11  12 1
            15   11  13 1 #Down
            16   12  14 1
            17   12  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   14  19 1
            23   19  20 1 #Down
            24   20  21 3
            25    5  22 1
            26   17  23 1
            27   23  16 1
///
ENTRY       D09754            Crude     Drug
NAME        Royal jelly (JP18)
COMPONENT   (E)-10-Hydroxy-2-decenoic acid
SOURCE      Apis mellifera [TAX:7460], Apis cerana fabricius
EFFICACY    Supplement (nutrient)
COMMENT     Honeybee secretion
DBLINKS     PubChem: 124490494
            ChEBI: 78665
///
ENTRY       D09755                      Drug
NAME        Cabazitaxel (USAN/INN);
            Jevtana (TN)
FORMULA     C45H57NO14
EXACT_MASS  835.3779
MOL_WEIGHT  835.9324
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01CD04
            Chemical structure group: DG00695
            Product (DG00695): D10452<JP/US>
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
COMMENT     Taxane derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 183133-96-2
            PubChem: 124490495
            ChEBI: 63584
            LigandBox: D09755
ATOM        60
            1   C1y C    30.1912  -18.4346
            2   C1z C    31.3042  -19.0607
            3   C1y C    29.4260  -19.2694
            4   C1z C    30.1912  -17.1129
            5   C1y C    32.4172  -18.4346
            6   C1x C    32.4867  -19.7563
            7   O7a O    31.3042  -21.2867
            8   C1z C    26.9913  -19.2694
            9   O7a O    29.4260  -21.5649
            10  C5x C    28.5912  -16.0695
            11  C1y C    31.3042  -16.4868
            12  O2x O    33.4606  -19.1302
            13  C1x C    32.4172  -17.1129
            14  C7a C    32.4867  -21.9823
            15  C1z C    26.9913  -17.9477
            16  C1x C    25.8783  -19.8954
            17  O1a O    26.9913  -20.4519
            18  C7a C    28.3130  -22.1910
            19  C1y C    25.8783  -16.0695
            20  O5x O    28.5912  -14.6782
            21  C1a C    33.6693  -21.2867
            22  O6a O    32.4867  -23.3736
            23  C2y C    25.8783  -17.3216
            24  C1a C    28.0347  -16.9738
            25  C1a C    28.0347  -18.4346
            26  C1y C    24.7653  -19.2694
            27  C8y C    28.3130  -23.4431
            28  O6a O    27.2695  -21.4954
            29  C2y C    24.7653  -17.9477
            30  O7a O    23.3740  -19.9650
            31  C1a C    23.7218  -17.0433
            32  C7a C    22.1914  -19.3389
            33  C1c C    21.0784  -19.9650
            34  O6a O    22.1914  -18.0172
            35  C1c C    19.9654  -19.3389
            36  O1a O    21.0784  -21.2867
            37  C8y C    18.7829  -19.9650
            38  N1b N    19.9654  -18.0172
            39  C8x C    17.6698  -19.3389
            40  C8x C    18.7829  -21.2867
            41  C7a C    18.7829  -17.3216
            42  C8x C    16.4873  -19.9650
            43  C8x C    17.6698  -21.9823
            44  O7a O    18.7829  -15.9999
            45  O6a O    17.6698  -18.0172
            46  C8x C    16.4873  -21.2867
            47  C1d C    17.6003  -15.3738
            48  C1a C    17.6003  -13.9826
            49  C1a C    16.4177  -15.9999
            50  C1a C    16.4177  -14.6782
            51  C8x C    27.1304  -24.0692
            52  C8x C    27.1304  -25.4605
            53  C8x C    28.3130  -26.1561
            54  C8x C    29.4955  -25.5300
            55  C8x C    29.4955  -24.1388
            56  O2a O    31.3042  -15.0956
            57  C1a C    32.5090  -14.4000
            58  C1a C    30.0520  -15.6521
            59  O2a O    24.6734  -15.3738
            60  C1a C    24.6733  -13.9828
BOND        65
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     5  12 1 #Up
            7     5  13 1
            8     7  14 1
            9     8  15 1
            10    8  16 1
            11    8  17 1 #Up
            12    9  18 1
            13   10  19 1
            14   10  20 2
            15   14  21 1
            16   14  22 2
            17   15  23 1
            18   15  24 1
            19   15  25 1
            20   16  26 1
            21   18  27 1
            22   18  28 2
            23   23  29 2
            24   26  30 1 #Down
            25   29  31 1
            26   30  32 1
            27   32  33 1
            28   32  34 2
            29   33  35 1
            30   33  36 1 #Down
            31   35  37 1
            32   35  38 1 #Down
            33   37  39 2
            34   37  40 1
            35   38  41 1
            36   39  42 1
            37   40  43 2
            38   41  44 1
            39   41  45 2
            40   42  46 2
            41    6  12 1
            42   11  13 1
            43   19  23 1
            44   26  29 1
            45   43  46 1
            46   44  47 1
            47    1   2 1
            48   47  48 1
            49    1   3 1
            50   47  49 1
            51    1   4 1
            52   47  50 1
            53    2   5 1
            54    2   6 1 #Up
            55   27  51 2
            56   51  52 1
            57   52  53 2
            58   53  54 1
            59   54  55 2
            60   27  55 1
            61   11  56 1 #Up
            62   56  57 1
            63    4  58 1 #Up
            64   19  59 1 #Up
            65   59  60 1
///
ENTRY       D09756                      Drug
NAME        Teneligliptin hydrobromide hydrate (JAN)
FORMULA     (C22H30N6OS)2. 5HBr. xH2O
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG02951  FMO inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BH08
            Chemical structure group: DG01283
            Product (DG01283): D09756<JP>
            Product (mixture): D10897<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], FMO1 [HSA:2326], FMO3 [HSA:2328]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576], FMO [HSA:2326 2327 2328 2329 2330]
DBLINKS     CAS: 1572583-29-9
            PubChem: 124490496
            LigandBox: D09756
ATOM        66
            1   N1x N    24.6400  -14.0000
            2   C1x C    23.2400  -14.0000
            3   C1y C    22.8200  -15.3300
            4   C1x C    23.9400  -16.1700
            5   C1y C    25.0600  -15.3300
            6   C5a C    26.2500  -16.0300
            7   N1y N    27.4400  -15.3300
            8   C1x C    29.2600  -14.0000
            9   C1x C    27.8600  -14.0000
            10  C1x C    28.5600  -16.1700
            11  S2x S    29.6800  -15.3300
            12  N1y N    21.6300  -16.0300
            13  C1x C    20.4400  -15.3300
            14  C1x C    19.1800  -16.0300
            15  N1y N    19.1800  -17.4300
            16  C1x C    20.3700  -18.1300
            17  C1x C    21.6300  -17.4300
            18  C8y C    17.9900  -18.1300
            19  C8y C    16.1700  -19.4600
            20  C8x C    17.5700  -19.4600
            21  N4y N    16.8700  -17.2900
            22  N5x N    15.7500  -18.1300
            23  C8y C    16.8700  -15.8900
            24  C8x C    18.0600  -15.1900
            25  C8x C    18.0600  -13.7900
            26  C8x C    16.8700  -13.0900
            27  C8x C    15.6800  -13.7900
            28  C8x C    15.6800  -15.1900
            29  C1a C    15.3300  -20.5800
            30  O5a O    26.2500  -17.4300
            31  X   Br   34.0200  -14.3500
            32  O0  O    34.5800  -17.0100
            33  N1x N    24.6400  -14.0000
            34  C1x C    23.2400  -14.0000
            35  C1y C    22.8200  -15.3300
            36  C1x C    23.9400  -16.1700
            37  C1y C    25.0600  -15.3300
            38  C5a C    26.2500  -16.0300
            39  N1y N    27.4400  -15.3300
            40  C1x C    27.8600  -14.0000
            41  C1x C    29.2600  -14.0000
            42  S2x S    29.6800  -15.3300
            43  C1x C    28.5600  -16.1700
            44  O5a O    26.2500  -17.4300
            45  N1y N    21.6300  -16.0300
            46  C1x C    20.4400  -15.3300
            47  C1x C    19.1800  -16.0300
            48  N1y N    19.1800  -17.4300
            49  C1x C    20.3700  -18.1300
            50  C1x C    21.6300  -17.4300
            51  C8y C    17.9900  -18.1300
            52  C8x C    17.5700  -19.4600
            53  C8y C    16.1700  -19.4600
            54  N5x N    15.7500  -18.1300
            55  N4y N    16.8700  -17.2900
            56  C8y C    16.8700  -15.8900
            57  C8x C    18.0600  -15.1900
            58  C8x C    18.0600  -13.7900
            59  C8x C    16.8700  -13.0900
            60  C8x C    15.6800  -13.7900
            61  C8x C    15.6800  -15.1900
            62  C1a C    15.3300  -20.5800
            63  X   Br   34.0200  -14.3500
            64  X   Br   34.0200  -14.3500
            65  X   Br   34.0200  -14.3500
            66  X   Br   34.0200  -14.3500
BOND        68
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Down
            7     6   7 1
            8     8   9 1
            9     9   7 1
            10    7  10 1
            11   10  11 1
            12    8  11 1
            13    3  12 1 #Down
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   19  20 1
            22   20  18 2
            23   18  21 1
            24   21  22 1
            25   19  22 2
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   19  29 1
            34    6  30 2
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   33  37 1
            40   37  38 1 #Down
            41   38  39 1
            42   41  40 1
            43   40  39 1
            44   39  43 1
            45   43  42 1
            46   41  42 1
            47   35  45 1 #Down
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   45  50 1
            54   48  51 1
            55   53  52 1
            56   52  51 2
            57   51  55 1
            58   55  54 1
            59   53  54 2
            60   55  56 1
            61   56  57 2
            62   57  58 1
            63   58  59 2
            64   59  60 1
            65   60  61 2
            66   56  61 1
            67   53  62 1
            68   38  44 2
BRACKET     1    13.5800  -21.3500   13.5800  -12.6000
            1    30.1000  -12.6000   30.1000  -21.3500
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   9   8  11  10  30  12  13  14  15
            1   16  17  18  20  19  22  21  23  24  25  26  27  28  29
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62
            2    32.6900  -14.9800   32.6900  -13.7200
            2    35.1400  -13.7200   35.1400  -14.9800
            2  5
  ORIGINAL  2   31
  REPEAT    2   63  64  65  66
            3    32.8300  -17.7100   32.8300  -16.3800
            3    35.0700  -16.3800   35.0700  -17.7100
            3  x
  ORIGINAL  3   32
  REPEAT    3 
///
ENTRY       D09757                      Drug
NAME        Terikalant (INN)
FORMULA     C24H31NO3
EXACT_MASS  381.2304
MOL_WEIGHT  381.5078
EFFICACY    Antiarrhythmic, Potassium channel blocker
TARGET      KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
            KCNJ12 [HSA:3768] [KO:K05005]
DBLINKS     PubChem: 124490497
            ChEBI: 177845
            LigandBox: D09757
ATOM        28
            1   C8y C    23.4500  -14.4200
            2   C8y C    23.4500  -15.8900
            3   C1y C    22.2600  -16.5900
            4   C1x C    21.0700  -15.8900
            5   C1x C    21.0700  -14.4200
            6   O2x O    22.2600  -13.7200
            7   C8x C    24.7100  -13.7200
            8   C8x C    25.9000  -14.4200
            9   C8x C    25.9000  -15.8900
            10  C8x C    24.7100  -16.5900
            11  C1b C    22.2600  -17.9900
            12  C1b C    21.0700  -18.6200
            13  N1y N    19.8800  -17.9900
            14  C1x C    18.6900  -18.6200
            15  C1x C    17.4300  -17.9200
            16  C1y C    17.4300  -16.5200
            17  C1x C    18.6900  -15.8900
            18  C1x C    19.8800  -16.5900
            19  C8y C    16.2400  -15.8200
            20  C8x C    15.0500  -16.5200
            21  C8y C    13.7900  -15.8200
            22  C8y C    13.7900  -14.4200
            23  C8x C    15.0500  -13.7200
            24  C8x C    16.2400  -14.4200
            25  O2a O    12.6000  -16.5200
            26  C1a C    11.4100  -15.8900
            27  O2a O    12.6000  -13.7200
            28  C1a C    11.3400  -14.4200
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    3  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   21  25 1
            29   25  26 1
            30   22  27 1
            31   27  28 1
///
ENTRY       D09758                      Drug
NAME        Ambasilide (INN)
FORMULA     C21H25N3O
EXACT_MASS  335.1998
MOL_WEIGHT  335.4427
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Class III antiarrhythmic agent
TARGET      KCNH2 [HSA:3757] [KO:K04905]
            KCNQ1 [HSA:3784] [KO:K04926]
DBLINKS     CAS: 83991-25-7
            PubChem: 124490498
            LigandBox: D09758
ATOM        25
            1   C1x C    24.1500  -21.5600
            2   C1x C    24.2900  -20.6500
            3   C1y C    25.2700  -21.2800
            4   C1y C    25.5500  -20.1600
            5   C1x C    24.3600  -18.9000
            6   C1x C    27.0200  -21.2800
            7   C1x C    26.7400  -20.1600
            8   N1y N    28.0000  -21.7700
            9   N1y N    23.1700  -20.1600
            10  C1b C    29.1900  -22.4700
            11  C8y C    30.3800  -21.7700
            12  C8x C    31.5700  -22.4700
            13  C8x C    32.8300  -21.7700
            14  C8x C    32.8300  -20.3700
            15  C8x C    31.6400  -19.6700
            16  C8x C    30.3800  -20.3700
            17  C8y C    20.7900  -20.1600
            18  C5a C    21.9800  -20.8600
            19  C8x C    20.7900  -18.7600
            20  C8x C    19.6000  -18.0600
            21  C8y C    18.3400  -18.7600
            22  C8x C    18.3400  -20.1600
            23  C8x C    19.6000  -20.8600
            24  O5a O    21.9800  -22.2600
            25  N1a N    17.1500  -18.0600
BOND        28
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     4   5 1
            8     7   8 1
            9     2   9 1
            10    1   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   17  18 1
            20   18   9 1
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   18  24 2
            28   21  25 1
///
ENTRY       D09759                      Drug
NAME        Trecetilide (INN)
FORMULA     C21H37FN2O3S
EXACT_MASS  416.2509
MOL_WEIGHT  416.5935
REMARK      Chemical structure group: DG02906
EFFICACY    Antiarrhythmic, Potassium channel blocker
COMMENT     Class III antiarrhythmic agent
            Sematilide derivative
TARGET      KCNH2 [HSA:3757] [KO:K04905]
DBLINKS     CAS: 180918-68-7
            PubChem: 124490499
            ChEBI: 177812
            LigandBox: D09759
ATOM        28
            1   C8y C    29.3300  -20.4400
            2   C8x C    29.3300  -21.8400
            3   C8x C    30.5200  -19.7400
            4   C1c C    28.0700  -19.7400
            5   C8x C    30.5200  -22.6100
            6   C8x C    31.7800  -20.4400
            7   C1b C    26.8800  -20.4400
            8   O1a O    28.0700  -18.3400
            9   C8y C    31.7800  -21.8400
            10  C1b C    25.6200  -19.7400
            11  N1b N    32.9700  -22.5400
            12  C1b C    24.4300  -20.4400
            13  S4a S    34.2300  -21.8400
            14  N1c N    23.2400  -19.7400
            15  C1a C    35.4200  -22.5400
            16  O3c O    32.9700  -21.1400
            17  O3c O    35.2800  -21.1400
            18  C1b C    23.2400  -18.3400
            19  C1a C    24.4300  -17.6400
            20  C1b C    21.9800  -20.4400
            21  C1b C    20.7900  -19.7400
            22  C1b C    19.6000  -20.4400
            23  C1b C    18.4100  -19.7400
            24  C1b C    17.1500  -20.4400
            25  C1d C    15.9600  -19.7400
            26  C1a C    14.7700  -20.4400
            27  X   F    17.1500  -19.0400
            28  C1a C    14.7700  -19.0400
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18    6   9 2
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 1
            28   25  28 1
///
ENTRY       D09760                      Drug
NAME        Ibuprofen sodium (USAN);
            Ibuprofen sodium hydrate
FORMULA     C13H17O2. Na. 2H2O
EXACT_MASS  264.1338
MOL_WEIGHT  264.2932
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
            Chemical structure group: DG00245
            Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
            Treatment of pain, fever and rheumatic disorders
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 527688-20-6
            PubChem: 124490500
            LigandBox: D09760
ATOM        18
            1   O6a O    28.4900  -19.3900 #-
            2   C6a C    27.3000  -20.0900
            3   C1c C    26.1100  -19.3900
            4   O6a O    27.3000  -21.4900
            5   C8y C    24.9200  -20.0900
            6   C8x C    23.6600  -19.3900
            7   C8x C    22.4700  -20.0900
            8   C8y C    22.4700  -21.4900
            9   C8x C    23.6600  -22.1900
            10  C8x C    24.9200  -21.4900
            11  C1b C    21.2800  -22.1900
            12  C1c C    20.0200  -21.4900
            13  C1a C    18.8300  -22.1900
            14  C1a C    20.0200  -20.0900
            15  C1a C    26.1100  -17.9900
            16  Z   Na   30.8543  -18.2517 #+
            17  O0  O    32.1300  -20.5100
            18  O0  O    32.1300  -21.9800
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
///
ENTRY       D09761                      Drug
NAME        Mogamulizumab (USAN);
            Mogamulizumab (genetical recombination) (JAN);
            Mogamulizumab-kpkc;
            Poteligeo (TN)
FORMULA     C6520H10072N1736O2020S42
EXACT_MASS  146352.7047
MOL_WEIGHT  146442.8849
SEQUENCE    (Heavy chain)
            EVQLVESGGD LVQPGRSLRL SCAASGFIFS NYGMSWVRQA PGKGLEWVAT ISSASTYSYY
            PDSVKGRFTI SRDNAKNSLY LQMNSLRVED TALYYCGRHS DGNFAFGYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DVLMTQSPLS LPVTPGEPAS ISCRSSRNIV HINGDTYLEW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSLLP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L219, H228-H'228, H231-H'231, H263-H323, H369-H427, H'B22-H'96, H'146-H'202, H'222-L'219, H'263-H'323, H'369-H'427, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            ATC code: L01FX09
            Product: D09761<JP/US>
EFFICACY    Antineoplastic, Anti-CCR4 antibody
  DISEASE   Mycosis fungoides (CCR4-directed) [DS:H01463]
COMMENT     Monoclonal antibody
TARGET      CCR4 (CD194) [HSA:1233] [KO:K04179]
INTERACTION  
DBLINKS     CAS: 1159266-37-1
            PubChem: 124490501
///
ENTRY       D09762                      Drug
NAME        Pentetate zinc trisodium (JAN);
            Penatate zinc trisodium (TN)
FORMULA     C14H18N3O10. Zn. 3Na
EXACT_MASS  520.9977
MOL_WEIGHT  522.6851
REMARK      Therapeutic category: 3929
            Product: D09762<JP/US>
EFFICACY    Antidote (plutonium, americium, curium), Chelating agent
COMMENT     Treatment of individuals with known or suspected internal contamination with plutonium, americium, or curium to increase the rates of elimination
DBLINKS     CAS: 11082-38-5 125833-02-5
            PubChem: 124490502
            LigandBox: D09762
ATOM        31
            1   Z   Na   30.1000  -18.7600 #+
            2   Z   Na   19.3200  -22.0500 #+
            3   Z   Na   19.6000  -15.9600 #+
            4   C1b C    24.8500  -23.1700
            5   C1b C    26.2500  -23.1700
            6   N1c N    26.9500  -21.9800
            7   N1c N    24.1500  -21.9800
            8   N1c N    22.7500  -19.5300
            9   C1b C    22.0500  -20.7200
            10  C1b C    22.7500  -21.9800
            11  C1b C    28.3500  -21.9800
            12  C6a C    29.0500  -20.7200
            13  O6a O    28.3500  -19.5300 #-
            14  O6a O    26.3200  -17.5700 #-
            15  C6a C    27.7200  -17.2900
            16  C1b C    27.7200  -20.5800
            17  O6a O    28.2800  -15.8200
            18  O6a O    30.4500  -20.7200
            19  O6a O    24.7100  -17.5700 #-
            20  C6a C    23.3800  -17.2200
            21  C1b C    22.4000  -18.2000
            22  O6a O    23.0300  -15.8900
            23  C1b C    21.3500  -19.5300
            24  C6a C    20.6500  -18.3400
            25  O6a O    19.2500  -18.3400
            26  O6a O    21.3500  -17.1500 #-
            27  C1b C    23.4500  -23.1700
            28  C6a C    22.0500  -23.1700
            29  O6a O    21.3500  -24.3600
            30  O6a O    21.3500  -21.9800 #-
            31  Z   Zn   24.9900  -20.0200 #2+
BOND        26
            1     4   5 1
            2     5   6 1
            3     4   7 1
            4     8   9 1
            5     9  10 1
            6     7  10 1
            7     6  11 1
            8    11  12 1
            9    12  13 1
            10   14  15 1
            11    6  16 1
            12   16  15 1
            13   15  17 2
            14   12  18 2
            15   19  20 1
            16   20  21 1
            17    8  21 1
            18   20  22 2
            19    8  23 1
            20   23  24 1
            21   24  25 2
            22   24  26 1
            23    7  27 1
            24   27  28 1
            25   28  29 2
            26   28  30 1
///
ENTRY       D09763                      Drug
NAME        Dapagliflozin propanediol (USAN);
            Dapagliflozin propylene glycolate hydrate (JAN);
            Dapagliflozin propandiol monohydrate;
            Forxiga (TN);
            Farxiga (TN)
FORMULA     C21H25ClO6. C3H8O2. H2O
EXACT_MASS  502.197
MOL_WEIGHT  502.9823
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
REMARK      Therapeutic category: 2190 3969 3999
            ATC code: A10BK01
            Chemical structure group: DG00122
            Product (DG00122): D09763<JP/US>
            Product (mixture): D10586<US> D10826<US>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Phlorizin derivative
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT1A9 [HSA:54600]
INTERACTION  
DBLINKS     CAS: 960404-48-2
            PubChem: 124490503
            ChEBI: 85079
            LigandBox: D09763
ATOM        34
            1   C8y C     8.1200  -20.5100
            2   C8x C     8.1200  -21.9100
            3   C8x C     9.3100  -22.6100
            4   C8y C    10.5700  -21.9100
            5   C8y C    10.5700  -20.5100
            6   C8x C     9.3100  -19.8100
            7   C1b C    11.7600  -19.8100
            8   C8y C    13.0200  -20.5100
            9   C8x C    13.0200  -21.9100
            10  C8x C    14.2100  -22.6100
            11  C8y C    15.4000  -21.9100
            12  C8x C    15.4000  -20.5100
            13  C8x C    14.2100  -19.8100
            14  X   Cl   11.7600  -22.6100
            15  O2a O    16.5900  -22.6100
            16  C1b C    17.7800  -21.9100
            17  C1a C    18.9700  -22.6100
            18  C1y C     6.9300  -19.8100
            19  O2x O     6.9300  -18.4100
            20  C1y C     5.6700  -17.7100
            21  C1y C     4.4800  -18.4100
            22  C1y C     4.4800  -19.8100
            23  C1y C     5.6700  -20.5100
            24  O1a O     5.6700  -21.9100
            25  O1a O     3.2900  -17.7100
            26  O1a O     3.2900  -20.5100
            27  C1b C     5.6700  -16.3100
            28  O1a O     6.9300  -15.6100
            29  C1a C    15.9600  -15.8200
            30  C1c C    17.1724  -16.5200
            31  C1b C    18.3679  -15.8296
            32  O1a O    17.1725  -17.9198
            33  O1a O    19.5553  -16.5151
            34  O0  O    20.7200  -20.0200
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   18   1 1 #Up
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   23  24 1 #Down
            27   21  25 1 #Down
            28   22  26 1 #Up
            29   20  27 1 #Up
            30   27  28 1
            31   29  30 1
            32   30  31 1
            33   30  32 1
            34   31  33 1
///
ENTRY       D09764                      Drug
NAME        Abobotulinumtoxin A (USAN);
            Dysport (TN)
SOURCE      Clostridium botulinum A [TAX:36826]
EFFICACY    Skeletal muscle relaxant
COMMENT     Treatment of cervical dystonia and glabellar lines
DBLINKS     CAS: 953397-35-8
            PubChem: 124490504
///
ENTRY       D09765                      Drug
NAME        Vorapaxar (USAN/INN)
FORMULA     C29H33FN2O4
EXACT_MASS  492.2424
MOL_WEIGHT  492.5817
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Metabolizing enzyme substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: B01AC26
            Chemical structure group: DG01349
            Product (DG01349): D09766<US>
EFFICACY    Platelet aggregation inhibitor, Coagulation factor II receptor (PAR1) antagonist
COMMENT     Treatment of thrombosis
TARGET      F2R (PAR1) [HSA:2149] [KO:K03914]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2J2 [HSA:1573]
INTERACTION  
DBLINKS     CAS: 618385-01-6
            PubChem: 124490505
            ChEBI: 82702
            PDB-CCD: VPX
            LigandBox: D09765
ATOM        36
            1   C1y C    24.9200  -18.9000
            2   C1y C    24.9200  -20.3000
            3   C1x C    26.1100  -21.0000
            4   C1y C    27.3700  -20.3000
            5   C1y C    27.3700  -18.9000
            6   C1y C    26.1100  -18.2000
            7   C1x C    28.5600  -21.0000
            8   C1y C    29.7500  -20.3000
            9   C1x C    29.7500  -18.9000
            10  C1x C    28.5600  -18.2000
            11  C2b C    26.1100  -16.8000
            12  N1b N    30.9400  -21.0000
            13  C7a C    32.1300  -20.3000
            14  O7a O    33.3200  -21.0000
            15  O6a O    32.1300  -18.9000
            16  C1b C    34.5100  -20.3000
            17  C1a C    35.7000  -21.0000
            18  C2b C    24.9200  -16.1000
            19  C8y C    24.9200  -14.7000
            20  C8x C    26.1100  -14.0000
            21  C8x C    26.1100  -12.6000
            22  C8y C    24.9200  -11.9000
            23  C8x C    23.7300  -12.6000
            24  N5x N    23.7300  -14.0000
            25  C8y C    24.9200  -10.5000
            26  C8x C    26.1100   -9.8000
            27  C8y C    26.1100   -8.4000
            28  C8x C    24.9200   -7.7000
            29  C8x C    23.7300   -8.4000
            30  C8x C    23.7300   -9.8000
            31  X   F    27.3000   -7.7000
            32  C1y C    23.5885  -18.4674
            33  O7x O    22.7656  -19.6000
            34  C7x C    23.5885  -20.7326
            35  C1a C    23.1597  -17.1478
            36  O6a O    23.1597  -22.0522
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1 #Up
            13    8  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   11  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   27  31 1
            35    1  32 1
            36   32  33 1
            37   33  34 1
            38    2  34 1
            39   32  35 1 #Down
            40   34  36 2
///
ENTRY       D09766                      Drug
NAME        Vorapaxar sulfate (JAN/USAN);
            Zontivity (TN)
FORMULA     C29H33FN2O4. H2SO4
EXACT_MASS  590.2098
MOL_WEIGHT  590.6602
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Metabolizing enzyme substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: B01AC26
            Chemical structure group: DG01349
            Product (DG01349): D09766<US>
EFFICACY    Platelet aggregation inhibitor, Coagulation factor II receptor (PAR1) antagonist
  DISEASE   Myocardial infarction [DS:H01730]
TARGET      F2R (PAR1) [HSA:2149] [KO:K03914]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2J2 [HSA:1573]
INTERACTION  
DBLINKS     CAS: 705260-08-8
            PubChem: 124490506
            ChEBI: 83314
            LigandBox: D09766
ATOM        41
            1   C1y C    20.7200  -24.1500
            2   C1y C    20.7200  -25.5500
            3   C1x C    21.9100  -26.2500
            4   C1y C    23.1700  -25.5500
            5   C1y C    23.1700  -24.1500
            6   C1y C    21.9100  -23.3800
            7   C1x C    24.3600  -26.2500
            8   C1y C    25.5500  -25.5500
            9   C1x C    25.5500  -24.1500
            10  C1x C    24.3600  -23.3800
            11  C2b C    21.9100  -21.9800
            12  N1b N    26.8100  -26.2500
            13  C7a C    28.0000  -25.5500
            14  O7a O    29.1900  -26.2500
            15  O6a O    28.0000  -24.1500
            16  C1b C    30.3800  -25.5500
            17  C1a C    31.5700  -26.2500
            18  C2b C    20.7200  -21.2800
            19  C8y C    20.7200  -19.8800
            20  C8x C    21.9100  -19.1800
            21  C8x C    21.9100  -17.7800
            22  C8y C    20.7200  -17.0800
            23  C8x C    19.5300  -17.7800
            24  N5x N    19.5300  -19.1800
            25  C8y C    20.7200  -15.6800
            26  C8x C    21.9100  -14.9800
            27  C8y C    21.9100  -13.5800
            28  C8x C    20.7200  -12.8800
            29  C8x C    19.5300  -13.5800
            30  C8x C    19.5300  -14.9800
            31  X   F    23.1000  -12.8800
            32  C1y C    19.3900  -23.6600
            33  O7x O    18.5500  -24.8500
            34  C7x C    19.3900  -25.9700
            35  C1a C    18.9700  -22.3300
            36  O6a O    18.9700  -27.3000
            37  S4a S    30.2400  -19.0400
            38  O1d O    31.6400  -19.0400
            39  O1d O    28.8400  -19.0400
            40  O1d O    30.2400  -17.6400
            41  O1d O    30.2400  -20.4400
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1 #Up
            13    8  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   11  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   27  31 1
            35    1  32 1
            36   32  33 1
            37   33  34 1
            38    2  34 1
            39   32  35 1 #Down
            40   34  36 2
            41   37  38 1
            42   37  39 1
            43   37  40 2
            44   37  41 2
///
ENTRY       D09767                      Drug
NAME        Amatuximab (USAN)
FORMULA     C6394H9870N1694O2024S46
EXACT_MASS  144240.8629
MOL_WEIGHT  144329.909
SEQUENCE    (Heavy chain)
            QVQLQQSGPE LEKPGASVKI SCKASGYSFT GYTMNWVKQS HGKSLEWIGL ITPYNGASSY
            NQKFRGKATL TVDKSSSTAY MDLLSLTSED SAVYFCARGG YDGRGFDYWG SGTPVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIELTQSPAI MSASPGEKVT MTCSASSSVS YMHWYQQKSG TSPKRWIYDT SKLASGVPGR
            FSGSGSGNSY SLTISSVEAE DDATYYCQQW SKHPLTFGSG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L213, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'213, H'263-H'323, H'369-H'427, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-mesothelin antibody
COMMENT     Monoclonal antibody
TARGET      MSLN [HSA:10232] [KO:K20733]
DBLINKS     CAS: 931402-35-6
            PubChem: 124490507
///
ENTRY       D09768                      Drug
NAME        Azulene (JAN)
FORMULA     C10H8
EXACT_MASS  128.0626
MOL_WEIGHT  128.1705
REMARK      Same as: C13392
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 275-51-4
            PubChem: 124490508
            LigandBox: D09768
ATOM        10
            1   C8x C    31.2900  -23.8700
            2   C8y C    30.3800  -22.6800
            3   C8y C    30.8000  -21.3500
            4   C8x C    32.0600  -20.7200
            5   C8x C    32.7600  -23.8700
            6   C8x C    33.3200  -21.3500
            7   C8x C    33.6000  -22.7500
            8   C8x C    29.5400  -20.5800
            9   C8x C    28.4900  -21.4900
            10  C8x C    28.9800  -22.6800
BOND        11
            1     3   4 2
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
///
ENTRY       D09769                      Drug
NAME        Acetylsulfaphenazole (JAN)
FORMULA     C17H16N4O3S
EXACT_MASS  356.0943
MOL_WEIGHT  356.3989
EFFICACY    Antibacterial
COMMENT     Sulfonamide
DBLINKS     PubChem: 124490509
            ChEBI: 188773
            LigandBox: D09769
ATOM        25
            1   C8x C    28.0700  -21.0700
            2   C8y C    28.0700  -22.5400
            3   C8x C    29.2600  -23.2400
            4   C8x C    30.4500  -22.5400
            5   C8y C    30.4500  -21.0700
            6   C8x C    29.2600  -20.3700
            7   S4a S    31.7100  -20.3700
            8   N1c N    32.9000  -21.0700
            9   C8y C    34.5800  -20.1600
            10  N4y N    35.7000  -21.0000
            11  N5x N    36.8200  -20.1600
            12  C8x C    36.4000  -18.8300
            13  C8x C    35.0000  -18.8300
            14  C8y C    35.7000  -22.4000
            15  C8x C    34.5100  -23.1000
            16  C8x C    34.5100  -24.5000
            17  C8x C    35.7000  -25.2000
            18  C8x C    36.8900  -24.5000
            19  C8x C    36.8900  -23.1000
            20  O3c O    32.9000  -19.6700
            21  O3c O    30.5200  -19.6700
            22  N1a N    26.8100  -23.2400
            23  C5a C    32.9000  -22.4700
            24  C1a C    31.7100  -23.1700
            25  O5a O    33.8800  -22.9600
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    7  20 2
            23    7  21 2
            24    2  22 1
            25    8  23 1
            26   23  24 1
            27   23  25 2
///
ENTRY       D09770                      Drug
NAME        Adeozast (JAN);
            Acreozast (INN)
FORMULA     C15H14ClN3O6
EXACT_MASS  367.0571
MOL_WEIGHT  367.7412
EFFICACY    Antiasthmatic, Anti-inflammatory
COMMENT     Treatment of asthma and atopic dermatitis
DBLINKS     CAS: 123548-56-1
            PubChem: 124490510
            LigandBox: D09770
ATOM        25
            1   C1a C    14.0700  -24.3600
            2   C7a C    15.2824  -25.0600
            3   O7a O    16.4779  -24.3696
            4   C1b C    17.6653  -25.0551
            5   C5a C    18.8565  -24.3671
            6   N1b N    20.0460  -25.0538
            7   O6a O    15.2825  -26.4598
            8   O5a O    18.8565  -22.9603
            9   C8y C    21.2361  -24.3665
            10  C8y C    22.4262  -25.0535
            11  C8y C    23.6160  -24.3663
            12  C8x C    21.2361  -22.9602
            13  C8y C    22.4290  -22.2714
            14  C8x C    23.6147  -22.9560
            15  N1b N    24.8065  -25.0529
            16  C5a C    25.9956  -24.3655
            17  X   Cl   22.4264  -26.4598
            18  C1b C    27.1867  -25.0525
            19  O5a O    25.9950  -22.9602
            20  O7a O    28.3755  -24.3654
            21  C7a C    29.5667  -25.0526
            22  C1a C    30.7556  -24.3654
            23  O6a O    29.5674  -26.4597
            24  C3b C    22.4290  -20.8714
            25  N3a N    22.4290  -19.4714
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 2
            10   10  11 1
            11    9  12 1
            12   12  13 2
            13   13  14 1
            14   14  11 2
            15   11  15 1
            16   15  16 1
            17   10  17 1
            18   16  18 1
            19   16  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   13  24 1
            25   24  25 3
///
ENTRY       D09771                      Drug
NAME        Avicatonin (JAN/INN)
FORMULA     C147H243N41O46
EXACT_MASS  3318.7936
MOL_WEIGHT  3320.7494
SEQUENCE    ASLSTXVLGK LSQELHKLQT YPRTDVGAGT P (Disulfide bridge: 1-6)
  TYPE      Peptide
EFFICACY    Antihypercalcemia, Calcitonin receptor agonist
TARGET      CALCR [HSA:799] [KO:K04576]
DBLINKS     CAS: 103451-84-9
            PubChem: 124490511
///
ENTRY       D09772                      Drug
NAME        Alilusem potassium (JAN);
            M17055
FORMULA     C17H14ClN2O5S. K
EXACT_MASS  431.9949
MOL_WEIGHT  432.9198
CLASS       Cardiovascular agent
             DG01748  Loop diuretic
EFFICACY    Diuretic, Na-K-Cl cotransporter inhibitor
COMMENT     loop diuretic
TARGET      SLC12A1 (NKCC2) [HSA:6557] [KO:K14425]
            SLC12A2 (NKCC1) [HSA:6558] [KO:K10951]
INTERACTION  
DBLINKS     CAS: 114417-20-8
            PubChem: 124490512
            LigandBox: D09772
ATOM        27
            1   C8x C    13.4400  -17.1500
            2   C8x C    13.4400  -18.5500
            3   C8y C    14.6300  -19.2500
            4   C8y C    15.8900  -18.5500
            5   C8x C    15.8900  -17.1500
            6   C8x C    14.6300  -16.4500
            7   C5a C    17.0800  -19.2500
            8   N1y N    18.2700  -18.5500
            9   C1x C    18.2700  -17.1500
            10  C8y C    19.5300  -19.2500
            11  C8y C    20.7200  -18.5500
            12  C2y C    20.7200  -17.1500
            13  C1x C    19.5300  -16.4500
            14  C8x C    19.5300  -20.6500
            15  C8y C    20.7200  -21.3500
            16  C8x C    21.9100  -20.6500
            17  C8x C    21.9100  -19.2500
            18  C1a C    14.6300  -20.6500
            19  O5a O    17.0800  -20.6500
            20  N2b N    21.9100  -16.4500
            21  O2a O    23.1000  -17.1500
            22  S4a S    24.2900  -16.4500
            23  O1d O    25.5500  -15.7500 #-
            24  X   Cl   20.7200  -22.7500
            25  O1d O    24.9900  -17.6400
            26  O1d O    23.5900  -15.2600
            27  Z   K    27.0200  -15.7500 #+
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20    3  18 1
            21    7  19 2
            22   12  20 2
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   15  24 1
            27   22  25 2
            28   22  26 2
///
ENTRY       D09773                      Drug
NAME        Isoniazid glucuronate sodium (JAN)
FORMULA     C12H14N3O7. 2H2O. Na
EXACT_MASS  371.0941
MOL_WEIGHT  371.2758
CLASS       Antibacterial
             DG01966  Antitubercular
            Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01519  Non-selective monoamine oxidase inhibitor
REMARK      ATC code: J04AC01
            Chemical structure group: DG00642
            Product (DG00642): D00346<JP/US> D02002<JP>
EFFICACY    Antibacterial (tuberculostatic)
TARGET      enoyl-[acyl-carrier-protein] reductase (NADH) [KO:K11611]
INTERACTION  
DBLINKS     PubChem: 124490513
            LigandBox: D09773
ATOM        25
            1   C8x C    22.1900  -18.2700
            2   C8y C    22.1900  -19.6700
            3   C8x C    21.0000  -20.3700
            4   C8x C    19.7400  -19.6700
            5   N5x N    19.7400  -18.2700
            6   C8x C    21.0000  -17.5700
            7   C5a C    23.3800  -20.3700
            8   N1b N    24.5700  -19.6700
            9   O5a O    23.3800  -21.7700
            10  N2b N    25.7600  -20.3700
            11  C2b C    26.9500  -19.6700
            12  C1c C    28.1400  -20.3700
            13  C1c C    29.3300  -19.6700
            14  C1c C    30.5200  -20.3700
            15  O1a O    28.1400  -21.7700
            16  O1a O    29.3300  -18.2700
            17  C1c C    31.7100  -19.6700
            18  O1a O    30.5200  -21.7700
            19  C6a C    32.9000  -20.3700
            20  O1a O    31.7100  -18.2700
            21  O6a O    34.0900  -19.6700 #-
            22  O6a O    32.9000  -21.7700
            23  Z   Na   36.5267  -18.2975 #+
            24  O0  O    38.2200  -21.2800
            25  O0  O    38.2200  -21.2800
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 1 #Up
            16   13  16 1 #Up
            17   14  17 1
            18   14  18 1 #Up
            19   17  19 1
            20   17  20 1 #Down
            21   19  21 1
            22   19  22 2
BRACKET     1    36.1200  -22.2600   36.1200  -20.1600
            1    38.9200  -20.1600   38.9200  -22.2600
            1  2
  ORIGINAL  1   24
  REPEAT    1   25
///
ENTRY       D09774                      Drug
NAME        Imitrodast sodium (JAN);
            RS 5186
FORMULA     C13H11N2O2S. Na
EXACT_MASS  282.0439
MOL_WEIGHT  282.2934
CLASS       Anti-allergic agent
             DG01517  Thromboxane A2 receptor antagonist
EFFICACY    Antiasthmatic, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
INTERACTION  
DBLINKS     CAS: 113817-57-5
            PubChem: 124490514
            LigandBox: D09774
ATOM        19
            1   C2y C    15.2600  -20.4400
            2   C1x C    15.2600  -21.8400
            3   C1x C    16.4724  -22.5400
            4   C8y C    17.6849  -21.8400
            5   C8y C    17.6849  -20.4400
            6   C2x C    16.4724  -19.7400
            7   C8x C    19.0164  -22.2726
            8   C8y C    19.8393  -21.1400
            9   S2x S    19.0164  -20.0074
            10  C6a C    14.0476  -19.7400
            11  O6a O    12.8521  -20.4304 #-
            12  O6a O    14.0475  -18.3402
            13  C1b C    21.2100  -21.1400
            14  N4y N    21.9100  -19.9276
            15  C8x C    23.3100  -19.9276
            16  C8x C    23.7426  -18.5961
            17  N5x N    22.6100  -17.7732
            18  C8x C    21.4774  -18.5961
            19  Z   Na   10.7100  -20.4400 #+
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   10  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
///
ENTRY       D09775                      Drug
NAME        Intacellin (JAN)
EFFICACY    Anti-inflammatory, Anti-ulcerative
COMMENT     human placental extract
DBLINKS     CAS: 82391-92-2
            PubChem: 124490515
///
ENTRY       D09776                      Drug
NAME        Uracil (2-13C) (JAN)
FORMULA     C4H4N2O2
EXACT_MASS  113.0306
MOL_WEIGHT  112.0868
EFFICACY    Diagnostic aid (breath test)
DBLINKS     PubChem: 124490516
            ChEBI: 177594
            LigandBox: D09776
ATOM        8
            1   C8y C    30.4358  -21.4676
            2   C8x C    29.2354  -22.1737
            3   N4x N    31.6362  -22.1737
            4   O5x O    30.4358  -20.0554
            5   C8y C    31.6362  -23.5859
            6   C8x C    29.2354  -23.5859
            7   N4x N    30.4358  -24.2920
            8   O5x O    32.8366  -24.2920
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     2   6 2
            6     6   7 1
            7     5   7 1
            8     5   8 2
///
ENTRY       D09777                      Drug
NAME        Urogastrone (JAN)
EFFICACY    Anti-ulcerative
DBLINKS     CAS: 62229-50-9
            PubChem: 124490517
///
ENTRY       D09778                      Drug
NAME        Ledismase (INN);
            Edismase (genetical recombination) (JAN)
FORMULA     C679H1083N203O224S4
EXACT_MASS  15792.8477
MOL_WEIGHT  15802.35
SEQUENCE    ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF GDNTAGCTSA
            GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DSVISLSGDH CIIGRTLVVH
            EKADDLGKGG NEESTKTGNA GSRLACGVIG IAQ
            (Disulfide bridge: 57-146)
  TYPE      Peptide
EFFICACY    Active oxygen scavenger
DBLINKS     CAS: 149394-67-2
            PubChem: 124490518
///
ENTRY       D09779                      Drug
NAME        Emiglitate (JAN/INN)
FORMULA     C17H25NO7
EXACT_MASS  355.1631
MOL_WEIGHT  355.3829
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01663  alpha-Glucosidase inhibitor
EFFICACY    Antidiabetic, alpha-Glucosidase inhibitor
TARGET      GAA [HSA:2548] [KO:K12316]
            GANC [HSA:2595] [KO:K12317]
            MGAM [HSA:8972] [KO:K12047]
INTERACTION  
DBLINKS     CAS: 80879-63-6
            PubChem: 124490519
            LigandBox: D09779
ATOM        25
            1   C1y C    32.0600  -22.6100
            2   C1y C    32.0600  -24.0100
            3   C1y C    33.2724  -24.7100
            4   C1y C    34.4849  -24.0100
            5   C1x C    34.4849  -22.6100
            6   N1y N    33.2724  -21.9100
            7   C1b C    30.8476  -21.9100
            8   O1a O    29.6521  -22.6004
            9   O1a O    30.8476  -24.7100
            10  O1a O    33.2724  -26.1098
            11  O1a O    35.7160  -24.7210
            12  C1b C    33.2724  -20.5102
            13  C1b C    34.4680  -19.8198
            14  O2a O    34.4682  -18.4103
            15  C8y C    35.6595  -17.7224
            16  C8x C    36.8444  -18.4065
            17  C8x C    38.0569  -17.7065
            18  C8y C    38.0569  -16.3065
            19  C8x C    36.8720  -15.6224
            20  C8x C    35.6595  -16.3224
            21  C7a C    39.2850  -15.5973
            22  O7a O    40.4916  -16.2938
            23  O6a O    39.2847  -14.2101
            24  C1b C    41.6733  -15.6114
            25  C1a C    42.8676  -16.3010
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
            11    4  11 1 #Down
            12    6  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
///
ENTRY       D09780                      Drug
NAME        Anagliptin (JAN/INN)
FORMULA     C19H25N7O2
EXACT_MASS  383.207
MOL_WEIGHT  383.4475
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            Product: D09780<JP>
            Product (mixture): D11109<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 739366-20-2
            PubChem: 124490520
            PDB-CCD: SKK
            LigandBox: D09780
ATOM        28
            1   N5x N    31.6229  -19.5173
            2   C8y C    31.6229  -20.9164
            3   N4y N    30.4337  -21.6159
            4   C8x C    29.1745  -20.9164
            5   C8y C    29.1745  -19.5173
            6   C8x C    30.4337  -18.8178
            7   C5a C    27.9853  -18.8178
            8   N1b N    26.7961  -19.5173
            9   O5a O    27.9853  -17.4187
            10  C8x C    32.6722  -21.8258
            11  C8y C    32.1126  -23.1549
            12  N5x N    30.7135  -23.0150
            13  C1a C    32.8121  -24.3441
            14  C1b C    25.6069  -18.8178
            15  C1d C    24.4176  -19.5173
            16  N1b N    23.2284  -18.8178
            17  C1a C    23.3683  -20.4966
            18  C1a C    25.3970  -20.4966
            19  C1b C    22.0391  -19.5173
            20  C5a C    20.8499  -18.8178
            21  N1y N    19.6607  -19.5173
            22  O5a O    20.8499  -17.4187
            23  C1x C    19.2410  -20.8464
            24  C1x C    17.8419  -20.8464
            25  C1x C    17.3522  -19.5173
            26  C1y C    18.4715  -18.6779
            27  C3b C    18.4715  -17.2788
            28  N3a N    18.4715  -15.8797
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 2
            11   10  11 1
            12   11  12 2
            13    3  12 1
            14   11  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 1 #Up
            30   27  28 3
///
ENTRY       D09781                      Drug
NAME        Ipenoxazone hydrochloride (JAN)
FORMULA     C22H34N2O2. HCl
EXACT_MASS  394.2387
MOL_WEIGHT  394.9785
EFFICACY    Dementia therapeutic agent
COMMENT     glutamate blocker
DBLINKS     PubChem: 124490521
            LigandBox: D09781
ATOM        27
            1   O7x O    28.2015  -19.9365
            2   C7x C    29.6060  -19.9365
            3   N1y N    30.0274  -21.2708
            4   C1y C    28.9037  -22.1135
            5   C1y C    27.7801  -21.2708
            6   C1b C    28.9037  -23.5181
            7   C1b C    31.2212  -21.9731
            8   C1b C    32.4151  -21.2708
            9   C1b C    33.6089  -21.9731
            10  N1y N    34.8028  -21.2708
            11  O6a O    30.3083  -18.7426
            12  C8y C    26.5863  -21.9731
            13  C8x C    24.1283  -23.3776
            14  C8x C    24.1283  -21.9731
            15  C8x C    25.3222  -21.2708
            16  C8x C    26.5863  -23.3776
            17  C8x C    25.3222  -24.0799
            18  C1x C    35.9264  -22.1837
            19  C1x C    37.2607  -21.8326
            20  C1x C    37.8928  -20.5685
            21  C1x C    34.8028  -19.8663
            22  C1x C    37.2607  -19.3044
            23  C1x C    35.9264  -19.0235
            24  C1c C    30.0976  -24.2203
            25  C1a C    31.2915  -23.5181
            26  C1a C    30.0976  -25.6249
            27  X   Cl   35.6300  -24.8500
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     7   8 1
            8     7   3 1
            9     8   9 1
            10    9  10 1
            11    2  11 2
            12    5  12 1 #Up
            13   13  14 2
            14   14  15 1
            15   15  12 2
            16   12  16 1
            17   16  17 2
            18   13  17 1
            19   19  20 1
            20   10  21 1
            21   20  22 1
            22   18  19 1
            23   21  23 1
            24   10  18 1
            25   22  23 1
            26    6  24 1
            27   24  25 1
            28   24  26 1
///
ENTRY       D09782                      Drug
NAME        Cadrofloxacin hydrochloride (JAN)
FORMULA     C19H20F3N3O4. HCl
EXACT_MASS  447.1173
MOL_WEIGHT  447.836
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial
COMMENT     Fluoroquinolones
INTERACTION  
DBLINKS     PubChem: 124490522
            LigandBox: D09782
ATOM        30
            1   C8y C    24.2200  -19.8100
            2   C8y C    24.2200  -18.4100
            3   C8x C    25.4100  -17.7100
            4   C8y C    26.6000  -18.4100
            5   C8y C    26.6000  -19.8100
            6   C8y C    25.4100  -20.5100
            7   C8y C    27.7900  -17.7100
            8   C8y C    28.9800  -18.4100
            9   C8x C    28.9800  -19.8100
            10  N4y N    27.7900  -20.5100
            11  N1y N    22.4000  -20.5100
            12  O2a O    25.4100  -21.9100
            13  C1y C    27.7900  -21.9100
            14  C1x C    27.0900  -23.1000
            15  C1x C    28.4900  -23.1000
            16  C6a C    30.1700  -17.7100
            17  O6a O    31.3600  -18.4100
            18  O6a O    30.1700  -16.3100
            19  O5x O    27.7900  -16.3100
            20  X   F    23.0300  -17.7100
            21  C1c C    24.2200  -22.6100
            22  X   F    24.2200  -23.9400
            23  N1x N    19.9500  -21.9100
            24  C1y C    19.9500  -20.5100
            25  C1x C    21.1400  -19.8100
            26  C1x C    22.4000  -21.9100
            27  C1x C    21.1400  -22.6100
            28  X   F    23.0300  -21.9100
            29  C1a C    18.7600  -19.8100
            30  X   Cl   20.3000  -17.6400
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    6  12 1
            14   10  13 1
            15   14  15 1
            16   15  13 1
            17   13  14 1
            18    8  16 1
            19   16  17 1
            20   16  18 2
            21    7  19 2
            22    2  20 1
            23   12  21 1
            24   21  22 1
            25   23  24 1
            26   24  25 1
            27   25  11 1
            28   11  26 1
            29   26  27 1
            30   23  27 1
            31   21  28 1
            32   24  29 1 #Up
///
ENTRY       D09783                      Drug
NAME        Tofacitinib citrate (JAN/USAN);
            Tasocitinib citrate;
            Xeljanz (TN)
FORMULA     C16H20N6O. C6H8O7
EXACT_MASS  504.1969
MOL_WEIGHT  504.4931
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AA29
            Chemical structure group: DG00742
            Product (DG00742): D09783<JP/US>
EFFICACY    Antirheumatic, Janus kinase (JAK) inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Psoriatic arthritis [DS:H01656]
            Ankylosing spondylitis [DS:H01674]
            Ulcerative colitis [DS:H01466]
            Juvenile idiopathic arthritis [DS:H01672]
COMMENT     Treatment of immunological disorders
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            TYK2 [HSA:7297] [KO:K11219]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 540737-29-9
            PubChem: 124490523
            ChEBI: 71197
            LigandBox: D09783
ATOM        36
            1   C1x C    24.2200  -16.0300
            2   N1y N    24.2200  -17.4300
            3   C1x C    25.4324  -18.1300
            4   C1y C    26.6449  -17.4300
            5   C1y C    26.6449  -16.0300
            6   C1x C    25.4324  -15.3300
            7   C5a C    23.0076  -18.1300
            8   C1b C    21.8121  -17.4396
            9   C3b C    20.6247  -18.1251
            10  O5a O    23.0075  -19.5298
            11  N3a N    19.4123  -18.8251
            12  C1a C    27.8760  -15.3190
            13  N1c N    27.8760  -18.1410
            14  C1a C    29.0812  -17.4453
            15  C8y C    27.8757  -19.5299
            16  N5x N    26.6514  -20.2366
            17  C8x C    26.6512  -21.6366
            18  N5x N    27.8635  -22.3367
            19  C8y C    29.0879  -21.6301
            20  C8y C    29.0881  -20.2301
            21  N4x N    30.4193  -22.0629
            22  C8x C    31.2424  -20.9304
            23  C8x C    30.4196  -19.7976
            24  C6a C    34.0900  -17.9900
            25  C1b C    35.3024  -18.6900
            26  O6a O    32.8776  -18.6900
            27  O6a O    34.0900  -16.5900
            28  C1d C    36.4979  -17.9996
            29  C1b C    37.6853  -18.6851
            30  C6a C    37.6853  -20.0851
            31  O6a O    36.4518  -20.7974
            32  O6a O    38.8807  -20.7754
            33  C6a C    37.1979  -16.7872
            34  O6a O    36.4979  -15.5747
            35  O6a O    38.5699  -16.7874
            36  O1a O    35.7979  -16.7872
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 3
            12    5  12 1 #Up
            13    4  13 1 #Up
            14   13  14 1
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   20  23 1
            26   24  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 2
            33   30  32 1
            34   28  33 1
            35   33  34 1
            36   33  35 2
            37   28  36 1
///
ENTRY       D09784                      Drug
NAME        Garomefrine hydrochloride (JAN);
            Garomefrin hydrochloride;
            NS 49
FORMULA     C9H13FN2O3S. HCl
EXACT_MASS  284.0398
MOL_WEIGHT  284.7355
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01450  alpha-Adrenergic receptor agonist
               DG01448  alpha1-Adrenergic receptor agonist
EFFICACY    Antipollakisuria, alpha1A-Adrenergic receptor agonist
TARGET      ADRA1A [HSA:148] [KO:K04135]
INTERACTION  
DBLINKS     PubChem: 124490524
            ChEBI: 167680
            LigandBox: D09784
ATOM        17
            1   X   Cl   22.7500  -24.4300
            2   C8y C    15.9600  -22.0500
            3   C8x C    15.9600  -23.4500
            4   C8x C    17.1724  -24.1500
            5   C8y C    18.3849  -23.4500
            6   C8y C    18.3849  -22.0500
            7   C8x C    17.1724  -21.3500
            8   N1b N    14.7476  -21.3500
            9   S4a S    13.5521  -22.0404
            10  C1a C    12.3396  -22.7404
            11  O3c O    12.8521  -20.8280
            12  O3c O    14.2521  -23.2528
            13  X   F    19.6160  -24.1610
            14  C1c C    19.6160  -21.3390
            15  C1b C    20.8212  -22.0347
            16  N1a N    22.0035  -21.3519
            17  O1a O    19.6157  -19.9501
BOND        16
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    9  12 2
            12    5  13 1
            13    6  14 1
            14   14  15 1
            15   15  16 1
            16   14  17 1 #Up
///
ENTRY       D09785                      Drug
NAME        Delamanid (JAN/USAN);
            Deltyba (TN)
  ABBR      DMD
FORMULA     C25H25F3N4O6
EXACT_MASS  534.1726
MOL_WEIGHT  534.4844
CLASS       Antibacterial
             DG01966  Antitubercular
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01644  CYP2D6 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 6222
            ATC code: J04AK06
            Product: D09785<JP>
EFFICACY    Antibacterial (tuberculostatic), Mycolic acid biosynthesis inhibitor
COMMENT     Treatment of tuberculosis
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP1A1 [HSA:1543], CYP2D6 [HSA:1565], CYP2E1 [HSA:1571]
INTERACTION  
DBLINKS     CAS: 681492-22-8
            PubChem: 124490525
            LigandBox: D09785
ATOM        38
            1   C8y C    28.0000  -18.9700
            2   C8x C    28.0000  -20.3700
            3   C8x C    29.2124  -21.0700
            4   C8y C    30.4249  -20.3700
            5   C8x C    30.4249  -18.9700
            6   C8x C    29.2124  -18.2700
            7   O2a O    26.7876  -18.2700
            8   C1y C    25.5921  -18.9604
            9   C1x C    24.4047  -18.2749
            10  C1x C    23.1923  -18.9750
            11  N1y N    23.1924  -20.3750
            12  C1x C    24.3797  -21.0604
            13  C1x C    25.5921  -20.3604
            14  O2a O    31.6560  -21.0810
            15  C1d C    32.8612  -20.3853
            16  X   F    34.0736  -19.6853
            17  X   F    32.1612  -19.1729
            18  X   F    33.5612  -21.5978
            19  C8y C    21.9655  -21.0836
            20  C8x C    20.7581  -20.3866
            21  C8x C    19.5457  -21.0868
            22  C8y C    19.5459  -22.4868
            23  C8x C    20.7533  -23.1837
            24  C8x C    21.9656  -22.4836
            25  O2a O    18.3291  -23.1896
            26  C1b C    17.1164  -22.4897
            27  C1z C    15.9378  -23.1704
            28  O2x O    14.6772  -22.6093
            29  C8y C    13.7540  -23.6348
            30  N4y N    14.4440  -24.8297
            31  C1x C    15.7936  -24.5427
            32  N5x N    12.4043  -23.9217
            33  C8y C    12.2601  -25.2940
            34  C8x C    13.5207  -25.8552
            35  N2b N    11.0507  -25.9923 #+
            36  O3a O     9.8357  -25.2909 #-
            37  O3a O    11.0509  -27.3700
            38  C1a C    17.1273  -23.9429
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   11  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   27  26 1 #Up
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   27  31 1
            35   29  32 2
            36   32  33 1
            37   33  34 2
            38   30  34 1
            39   33  35 1
            40   35  36 1
            41   35  37 2
            42   27  38 1 #Down
///
ENTRY       D09786                      Drug
NAME        Topiroxostat (JAN/INN);
            Uriadec (TN)
FORMULA     C13H8N6
EXACT_MASS  248.081
MOL_WEIGHT  248.2428
CLASS       Cardiovascular agent
             DG01503  Xanthine dehydrogenase inhibitor
            Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
REMARK      Therapeutic category: 3949
            Product: D09786<JP>
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION  
DBLINKS     CAS: 577778-58-6
            PubChem: 124490526
            PDB-CCD: FYX
            LigandBox: D09786
ATOM        19
            1   C8x C    18.9000  -19.9500
            2   N5x N    18.9000  -21.3500
            3   C8y C    20.1124  -22.0500
            4   C8x C    21.3249  -21.3500
            5   C8y C    21.3249  -19.9500
            6   C8x C    20.1124  -19.2500
            7   C3b C    20.1124  -23.4498
            8   N3a N    20.1124  -24.8498
            9   C8y C    22.5560  -19.2390
            10  N5x N    23.8865  -19.6332
            11  C8y C    24.6750  -18.4888
            12  N4x N    23.8302  -17.3852
            13  N5x N    22.5197  -17.8477
            14  C8y C    26.1097  -18.4531
            15  C8x C    26.8519  -19.6672
            16  C8x C    28.2515  -19.7022
            17  N5x N    28.9209  -18.4026
            18  C8x C    28.1787  -17.1884
            19  C8x C    26.7791  -17.2235
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D09787                      Drug
NAME        Ombrabulin hydrochloride (JAN)
FORMULA     C21H26N2O6. HCl
EXACT_MASS  438.1558
MOL_WEIGHT  438.9019
EFFICACY    Antineoplastic, Angiogenesis inhibitor
COMMENT     Combretastatin A-4 [CPD:C20268] derivative
DBLINKS     PubChem: 124490527
            LigandBox: D09787
ATOM        30
            1   C8y C    11.8300  -21.0700
            2   C8y C    11.8300  -19.6700
            3   C8y C    13.0200  -18.9700
            4   C8x C    14.2800  -19.6700
            5   C8y C    14.2800  -21.0700
            6   C8x C    13.0200  -21.7700
            7   C8x C    15.4700  -18.9700
            8   C8y C    16.6600  -19.6700
            9   C2b C    16.6600  -21.0700
            10  C2b C    15.4700  -21.7700
            11  C8x C    15.4700  -17.5700
            12  C8y C    16.6600  -16.8700
            13  C8y C    17.9200  -17.5700
            14  C8x C    17.9200  -18.9700
            15  O2a O    13.0200  -17.5700
            16  C1a C    11.8300  -16.8700
            17  O2a O    10.6400  -18.9700
            18  C1a C     9.4500  -19.6700
            19  O2a O    10.6400  -21.7700
            20  C1a C     9.4500  -21.0700
            21  O2a O    16.6600  -15.4700
            22  C1a C    15.4700  -14.7700
            23  N1b N    19.1100  -16.8700
            24  C5a C    20.3000  -17.5700
            25  C1c C    21.4900  -16.8700
            26  C1b C    22.6800  -17.5700
            27  O1a O    23.8700  -16.8700
            28  O5a O    20.3000  -18.9700
            29  N1a N    21.4900  -15.4700
            30  X   Cl   24.1500  -21.6300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    3  15 1
            17   15  16 1
            18    2  17 1
            19   17  18 1
            20    1  19 1
            21   19  20 1
            22   12  21 1
            23   21  22 1
            24   13  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   24  28 2
            30   25  29 1 #Up
///
ENTRY       D09788                      Drug
NAME        Enramycin hydrochloride (JAN)
SOURCE      Streptomyces fungicidicus [TAX:68203]
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
COMMENT     polypeptide antibiotic
TARGET      UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase [KO:K02563]
INTERACTION  
DBLINKS     PubChem: 124490528
///
ENTRY       D09789                      Drug
NAME        Kirenidipine hydrochloride (JAN)
FORMULA     C28H38N4O6. 2HCl
EXACT_MASS  598.2325
MOL_WEIGHT  599.5464
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
EFFICACY    Antihypertensive, Calcium channel blocker
COMMENT     Dihydropiridine calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
INTERACTION  
DBLINKS     CAS: 117241-46-0
            PubChem: 124490529
            LigandBox: D09789
ATOM        40
            1   C2y C    14.3500  -18.6200
            2   C2y C    14.3500  -20.0200
            3   C1y C    15.5624  -20.7200
            4   C2y C    16.7749  -20.0200
            5   C2y C    16.7749  -18.6200
            6   N1x N    15.5624  -17.9200
            7   C8y C    15.5624  -22.1198
            8   C8x C    14.3332  -22.8297
            9   C8x C    14.3334  -24.2297
            10  C8x C    15.5459  -24.9296
            11  C8y C    16.7751  -24.2197
            12  C8x C    16.7749  -22.8197
            13  C1a C    18.0060  -17.9090
            14  C1a C    13.1376  -17.9200
            15  N2b N    18.0063  -24.9306 #+
            16  O3a O    19.4909  -24.0950 #-
            17  O3a O    18.0062  -26.3199
            18  C7a C    13.1376  -20.7200
            19  O7a O    11.9421  -20.0296
            20  O6a O    13.1375  -22.1198
            21  C1a C    10.7547  -20.7151
            22  C7a C    18.0060  -20.7310
            23  O7a O    19.2112  -20.0353
            24  O6a O    18.0057  -22.1199
            25  C1b C    20.3935  -20.7181
            26  C1d C    21.5875  -20.0288
            27  C1b C    22.7754  -20.7148
            28  C1a C    20.8875  -18.8164
            29  C1a C    22.2875  -18.8164
            30  N1y N    23.9665  -20.0271
            31  C1x C    25.1559  -20.7139
            32  C1x C    26.3684  -20.0140
            33  N1y N    26.3685  -18.6140
            34  C1x C    25.1791  -17.9272
            35  C1x C    23.9666  -18.6271
            36  C1b C    27.5943  -17.9062
            37  C2b C    28.8019  -18.6033
            38  C2a C    29.9832  -17.9213
            39  X   Cl   23.8000  -23.4500
            40  X   Cl   23.8000  -23.4500
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    5  13 1
            15    1  14 1
            16   11  15 1
            17   15  16 1
            18   15  17 2
            19    2  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23    4  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   26  29 1
            31   27  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   30  35 1
            38   33  36 1
            39   36  37 1
            40   37  38 2
BRACKET     1    22.4700  -24.0100   22.4700  -22.8200
            1    24.5000  -22.8200   24.5000  -24.0100
            1  2
  ORIGINAL  1   39
  REPEAT    1   40
///
ENTRY       D09790                      Drug
NAME        Cromoglicate lisetil hydrochloride (JAN)
FORMULA     C33H36N2O12. 2HCl
EXACT_MASS  724.1802
MOL_WEIGHT  725.567
CLASS       Anti-allergic agent
             DG01805  Mediator release inhibitor
REMARK      ATC code: A07EB01 D11AH03 R01AC01 R03BC01 S01GX01
            Chemical structure group: DG00098
            Product (DG00098): D00526<JP/US>
EFFICACY    Antiallergic, Antiasthmatic, Chemical mediator release inhibitor
COMMENT     Inhibition of Clc chloride channel
DBLINKS     PubChem: 124490530
            LigandBox: D09790
ATOM        49
            1   C8y C    21.9100  -21.8400
            2   C8y C    21.9100  -23.2400
            3   C8y C    23.1000  -21.1400
            4   C8y C    20.6500  -21.0700
            5   O2x O    20.6500  -23.9400
            6   C8x C    23.1000  -23.9400
            7   O2a O    23.1000  -19.6700
            8   C8x C    24.2900  -21.8400
            9   C8x C    19.4600  -21.8400
            10  C8y C    19.4600  -23.2400
            11  C8x C    24.2900  -23.2400
            12  C1b C    24.5700  -19.6700
            13  C7a C    18.2700  -23.9400
            14  O7a O    17.0100  -23.2400
            15  C1b C    15.8200  -23.9400
            16  C1a C    14.6300  -23.2400
            17  O6a O    18.2700  -25.3400
            18  C1c C    25.2000  -18.4800
            19  O5x O    20.6500  -19.6700
            20  O2a O    27.3000  -19.6700
            21  C8y C    27.3000  -21.0700
            22  C8y C    28.4900  -21.7700
            23  C8x C    26.1100  -21.7700
            24  C8y C    28.4900  -23.1700
            25  C8y C    29.7500  -21.1400
            26  C8x C    26.1100  -23.1700
            27  O2x O    29.6800  -23.8700
            28  C8x C    27.3000  -23.8700
            29  C8x C    30.9400  -21.8400
            30  O5x O    29.7500  -19.7400
            31  C8y C    30.9400  -23.2400
            32  C7a C    32.1300  -23.9400
            33  O6a O    32.1300  -25.3400
            34  O7a O    33.3200  -23.2400
            35  C1b C    34.5100  -23.9400
            36  C1a C    35.7700  -23.2400
            37  C1b C    25.9000  -19.6700
            38  O7a O    25.2000  -17.0800
            39  C7a C    26.3900  -16.3100
            40  C1c C    27.5800  -17.0100
            41  O6a O    26.3900  -14.9100
            42  C1b C    28.7700  -16.3100
            43  C1b C    29.9600  -16.9400
            44  C1b C    31.2200  -16.2400
            45  C1b C    32.4100  -16.8700
            46  N1a N    27.5800  -18.4100
            47  N1a N    33.6700  -16.1700
            48  X   Cl   15.9600  -18.0600
            49  X   Cl   15.9600  -18.0600
BOND        50
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  11 1
            12    9  10 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 2
            19   12  18 1
            20    4  19 2
            21   27  31 1
            22   31  32 1
            23   32  33 2
            24   32  34 1
            25   26  28 2
            26   29  31 2
            27   34  35 1
            28   20  21 1
            29   35  36 1
            30   21  22 1
            31   20  37 1
            32   21  23 2
            33   22  24 2
            34   22  25 1
            35   23  26 1
            36   24  27 1
            37   24  28 1
            38   25  29 1
            39   25  30 2
            40   37  18 1
            41   18  38 1
            42   38  39 1
            43   39  40 1
            44   39  41 2
            45   40  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  46 1 #Down
            50   45  47 1
BRACKET     1    14.7000  -18.5500   14.7000  -17.4300
            1    16.6600  -17.4300   16.6600  -18.5500
            1  2
  ORIGINAL  1   48
  REPEAT    1   49
///
ENTRY       D09791                      Drug
NAME        Arbaclofen (USAN)
FORMULA     C10H12ClNO2
EXACT_MASS  213.0557
MOL_WEIGHT  213.6608
CLASS       Neuropsychiatric agent
             DG01565  GABA-B receptor agonist
REMARK      Same as: C21605
            Chemical structure group: DG01354
EFFICACY    Muscle relaxant, GABA-B receptor agonist
COMMENT     Treatment of fragile X syndrome and autism
TARGET      GABBR [HSA:2550 9568] [KO:K04615]
DBLINKS     CAS: 69308-37-8
            PubChem: 124490531
            ChEBI: 190735
            PDB-CCD: 2C0
            LigandBox: D09791
ATOM        14
            1   C8y C    25.6900  -19.0400
            2   C1c C    25.6900  -17.6400
            3   C8x C    24.5000  -19.7400
            4   C8x C    26.8800  -19.7400
            5   C1b C    24.5000  -16.9400
            6   C1b C    26.8800  -16.9400
            7   C8x C    24.5000  -21.1400
            8   C8x C    26.8800  -21.1400
            9   C6a C    23.3100  -17.6400
            10  N1a N    28.1400  -17.6400
            11  C8y C    25.6900  -21.8400
            12  O6a O    22.0500  -16.9400
            13  O6a O    23.3100  -19.0400
            14  X   Cl   25.6900  -23.2400
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14    8  11 2
///
ENTRY       D09792                      Drug
NAME        Diphenylpiperidinobutanol hydrochloride (JAN)
FORMULA     C21H27NO. HCl
EXACT_MASS  345.1859
MOL_WEIGHT  345.9061
EFFICACY    Smooth muscle relaxant
DBLINKS     PubChem: 124490532
            LigandBox: D09792
ATOM        24
            1   C1x C    20.9543  -11.3088
            2   C1x C    19.6516  -10.6494
            3   C1x C    18.4640  -11.3875
            4   C1x C    18.5095  -12.7852
            5   N1y N    19.7425  -13.4445
            6   C1x C    20.9300  -12.7063
            7   C1c C    19.7191  -14.8637
            8   C1b C    18.5387  -15.5975
            9   C1d C    18.5832  -16.9603
            10  C8y C    17.4137  -17.6872
            11  C1a C    20.9425  -15.5175
            12  C8y C    19.8177  -17.6205
            13  C8x C    19.7930  -18.9977
            14  C8x C    21.0959  -19.6569
            15  C8x C    22.2833  -18.9187
            16  C8x C    22.2383  -17.5413
            17  C8x C    21.0052  -16.8822
            18  C8x C    16.1733  -17.0239
            19  C8x C    14.9857  -17.7622
            20  C8x C    14.9613  -19.1597
            21  C8x C    16.2719  -19.8230
            22  C8x C    17.4594  -19.0847
            23  O1a O    17.3750  -16.2627
            24  X   Cl   25.3106  -15.6746
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 1
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   10  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   10  22 1
            25    9  23 1
///
ENTRY       D09793                      Drug
NAME        Ceftizoxime alapivoxil hydrochloride (JAN)
FORMULA     C22H28N6O8S2. HCl
EXACT_MASS  604.1177
MOL_WEIGHT  605.0841
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DD07
            Chemical structure group: DG00576
            Product (DG00576): D00923<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Active form of prodrug: Ceftizoxime [DR:D07658]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 124490533
            LigandBox: D09793
ATOM        39
            1   X   Cl   34.1600  -25.3400
            2   C1y C    28.1400  -28.1400
            3   N1y N    28.1400  -29.4700
            4   C2y C    29.4000  -30.1700
            5   C2x C    30.5900  -29.4700
            6   C1x C    30.5900  -28.1400
            7   S2x S    29.4000  -27.4400
            8   C1y C    26.7400  -28.1400
            9   C5x C    26.7400  -29.4700
            10  N1b N    25.5500  -27.4400
            11  C5a C    24.3600  -28.1400
            12  O5a O    24.3600  -29.4700
            13  O5x O    25.5500  -30.1700
            14  C2c C    23.1700  -27.4400
            15  C8y C    21.9100  -28.1400
            16  C8x C    20.7900  -27.3000
            17  S2x S    19.6700  -28.1400
            18  C8y C    20.0900  -29.4700
            19  N5x N    21.4900  -29.4700
            20  N2b N    23.1700  -25.9700
            21  C7a C    29.4000  -31.6400
            22  O7a O    30.5900  -32.3400
            23  O6a O    28.1400  -32.3400
            24  O2a O    24.3600  -25.3400
            25  C1a C    24.3600  -23.9400
            26  C1b C    31.7800  -31.6400
            27  O7a O    32.9700  -32.3400
            28  C7a C    34.1600  -31.6400
            29  C1d C    35.3500  -32.3400
            30  O6a O    34.1600  -30.2400
            31  C1a C    36.6100  -31.6400
            32  C1a C    35.3500  -33.7400
            33  C1a C    36.5400  -33.0400
            34  C5a C    17.7100  -29.4700
            35  N1b N    18.9000  -30.1700
            36  C1c C    16.5200  -30.1700
            37  O5a O    17.7100  -28.0700
            38  C1a C    15.3300  -29.4700
            39  N1a N    16.5200  -31.5700
BOND        40
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     3   9 1
            10    8  10 1 #Up
            11   10  11 1
            12   11  12 2
            13    9  13 2
            14   11  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   14  20 2
            22    4  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   24  25 1
            27   22  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   29  32 1
            34   29  33 1
            35   34  35 1
            36   35  18 1
            37   34  36 1
            38   34  37 2
            39   36  38 1
            40   36  39 1 #Up
///
ENTRY       D09794                      Drug
NAME        Norepinephrine hydrochloride (JAN);
            (+/-)-Noradrenaline hydrochloride
FORMULA     C8H11NO3. HCl
EXACT_MASS  205.0506
MOL_WEIGHT  205.6388
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01699  Catecholamine cardiotonic
             DG01456  Adrenergic receptor agonist
             DG01951  Catecholamine adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01592  COMT substrate
             DG02917  MAO substrate
REMARK      ATC code: C01CA03
            Chemical structure group: DG00212
            Product (DG00212): D00076<JP> D05206<US>
EFFICACY    Antihypotensive, Vasoconstrictor, Adrenergic receptor agonist
COMMENT     Catecholamine derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
METABOLISM  Enzyme: COMT [HSA:1312], MAO [HSA:4128 4129]
INTERACTION  
DBLINKS     CAS: 55-27-6
            PubChem: 124490534
            LigandBox: D09794
ATOM        13
            1   C8y C    31.0800  -22.1900
            2   C8x C    31.0800  -23.5900
            3   C8x C    29.8200  -21.4900
            4   C1c C    32.2700  -21.4900
            5   C8x C    29.8200  -24.2900
            6   C8y C    28.6300  -22.1900
            7   C1b C    33.4600  -22.1900
            8   O1a O    32.2700  -20.0900
            9   C8y C    28.6300  -23.5900
            10  N1a N    34.6500  -21.4900
            11  O1a O    27.4400  -24.2900
            12  O1a O    27.4400  -21.4900
            13  X   Cl   33.8800  -24.2900
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    6  12 1
///
ENTRY       D09795                      Drug
NAME        Meglumine gadopentetate (JAN)
FORMULA     C14H20N3O10. C7H17NO5. Gd
EXACT_MASS  743.1496
MOL_WEIGHT  742.7863
REMARK      ATC code: V08CA01
            Chemical structure group: DG01182
            Product (DG01182): D01707<US>
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     PubChem: 124490535
            LigandBox: D09795
ATOM        41
            1   O6a O    15.1200  -22.6100
            2   C6a C    16.3100  -21.9100
            3   C1b C    17.5700  -22.5400
            4   N1c N    18.7600  -21.8400
            5   C1b C    19.9500  -22.5400
            6   C1b C    21.2100  -21.8400
            7   N1c N    22.4000  -22.5400
            8   C1b C    23.5900  -21.8400
            9   C1b C    24.7800  -22.5400
            10  N1c N    26.0400  -21.8400
            11  C1b C    27.2300  -22.5400
            12  C6a C    28.4200  -21.8400
            13  O6a O    29.6800  -22.5400
            14  O6a O    16.3100  -20.5100
            15  O6a O    28.4200  -20.4400
            16  C1b C    22.4000  -23.9400
            17  C6a C    21.2100  -24.6400
            18  O6a O    21.2100  -26.0400 #-
            19  O6a O    19.9500  -23.9400
            20  C1b C    18.7600  -20.4400
            21  C6a C    19.9500  -19.7400
            22  O6a O    19.9500  -18.3400 #-
            23  O6a O    21.2100  -20.4400
            24  C1b C    26.0400  -20.4400
            25  C6a C    24.7800  -19.7400
            26  O6a O    24.7800  -18.3400 #-
            27  O6a O    23.5900  -20.4400
            28  Z   Gd   22.0500  -18.6200 #3+
            29  C1a C    34.9300  -21.3500
            30  N1b N    36.1900  -20.6500
            31  C1b C    37.3800  -21.2800
            32  C1c C    38.5700  -20.5800
            33  C1c C    39.8300  -21.2800
            34  C1c C    41.0200  -20.5800
            35  C1c C    42.2100  -21.2800
            36  C1b C    43.4700  -20.5800
            37  O1a O    44.6600  -21.2800
            38  O1a O    38.5700  -19.1800
            39  O1a O    39.8300  -22.6800
            40  O1a O    41.0200  -19.1800
            41  O1a O    42.2100  -22.6800
BOND        38
            1    10  24 1
            2    10  11 1
            3    24  25 1
            4    25  26 1
            5    11  12 1
            6    25  27 2
            7     4   5 1
            8    12  13 1
            9     2  14 2
            10    5   6 1
            11   12  15 2
            12    1   2 1
            13    7  16 1
            14    6   7 1
            15   16  17 1
            16   17  18 1
            17    7   8 1
            18   17  19 2
            19    2   3 1
            20    4  20 1
            21    8   9 1
            22   20  21 1
            23   21  22 1
            24    9  10 1
            25   21  23 2
            26    3   4 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   33  34 1
            32   34  35 1
            33   35  36 1
            34   36  37 1
            35   32  38 1 #Down
            36   33  39 1 #Down
            37   34  40 1 #Down
            38   35  41 1 #Up
///
ENTRY       D09796                      Drug
NAME        Hydrocortisone caproate (JAN)
FORMULA     C27H40O6
EXACT_MASS  460.2825
MOL_WEIGHT  460.6029
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Same as: C13422
            ATC code: A01AC03 A07EA02 C05AA01 D07AA02 D07XA01 H02AB09 S01BA02 S01CB03 S02BA01
            Chemical structure group: DG00012
            Product (DG00012): D00088<JP/US> D00165<US> D00977<JP> D00978<JP/US> D01619<JP/US> D01886<JP/US> D02288<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 3593-96-2
            PubChem: 124490536
            ChEBI: 31676
            LigandBox: D09796
ATOM        33
            1   C1z C    29.1900  -22.1200
            2   C1y C    29.1900  -23.4500
            3   C1z C    30.3100  -21.4200
            4   C1x C    28.0000  -21.4200
            5   C1a C    29.1900  -20.7900
            6   C1y C    28.0000  -24.1500
            7   C1x C    31.5000  -23.4500
            8   C1x C    31.5000  -22.1200
            9   C5a C    30.3100  -20.0900
            10  C1y C    26.8100  -22.1200
            11  C1y C    26.8100  -23.4500
            12  C1x C    28.0000  -25.4800
            13  C1b C    31.5000  -19.3900
            14  O5a O    29.0500  -19.3900
            15  O1a O    25.6200  -21.4200
            16  C1z C    25.6900  -24.1500
            17  C1x C    26.8100  -26.1800
            18  O7a O    32.7600  -20.1600
            19  C2y C    25.6900  -25.4800
            20  C1x C    24.5000  -23.5200
            21  C7a C    33.9500  -19.4600
            22  C2x C    24.5000  -26.1800
            23  C1x C    23.3100  -24.1500
            24  C1b C    35.1400  -20.1600
            25  O6a O    33.9500  -18.0600
            26  C5x C    23.3100  -25.6200
            27  C1b C    36.3300  -19.4600
            28  C1b C    37.5200  -20.1600
            29  O5x O    22.1200  -26.3200
            30  C1a C    25.6900  -22.7500
            31  C1b C    38.7100  -19.4600
            32  C1a C    39.9700  -20.1600
            33  O1a O    31.5924  -21.0700
BOND        36
            1     2   6 1
            2     2   7 1
            3     3   8 1
            4     3   9 1 #Up
            5     4  10 1
            6     6  11 1
            7     6  12 1
            8     9  13 1
            9     9  14 2
            10   10  15 1 #Up
            11   11  16 1
            12   12  17 1
            13   13  18 1
            14   16  19 1
            15   16  20 1
            16   18  21 1
            17   19  22 2
            18   20  23 1
            19   21  24 1
            20   21  25 2
            21   22  26 1
            22   24  27 1
            23   27  28 1
            24    7   8 1
            25   10  11 1
            26   17  19 1
            27   23  26 1
            28   26  29 2
            29    1   2 1
            30   16  30 1 #Up
            31    1   3 1
            32   28  31 1
            33    1   4 1
            34   31  32 1
            35    1   5 1 #Up
            36    3  33 1 #Down
///
ENTRY       D09797                      Drug
NAME        Cargutocin (INN/JAN)
FORMULA     C42H65N11O12
EXACT_MASS  915.4814
MOL_WEIGHT  916.032
EFFICACY    Oxytocic, Oxytocin receptor agonist
COMMENT     Oxytocin [CPD:C00746] derivative
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 33605-67-3
            PubChem: 124490537
            LigandBox: D09797
ATOM        65
            1   C8x C    17.3600  -22.4000
            2   C8y C    17.3600  -23.8000
            3   C8x C    18.5500  -24.5000
            4   C8x C    19.8100  -23.8000
            5   C8y C    19.8100  -22.4000
            6   C8x C    18.5500  -21.7000
            7   O1a O    16.1700  -24.5000
            8   C1b C    21.0000  -21.7000
            9   C1y C    22.7500  -22.4000
            10  C5x C    23.9400  -21.7000
            11  N1x N    22.7500  -23.8000
            12  N1x N    25.1300  -22.4000
            13  O5x O    23.9400  -20.3000
            14  C5x C    21.5600  -24.5000
            15  C1x C    21.5600  -25.9000
            16  O5x O    20.3700  -23.8000
            17  C1x C    22.7500  -26.6000
            18  C1x C    22.7500  -28.0000
            19  C1x C    23.9400  -28.7000
            20  C1x C    25.1300  -28.0000
            21  C1y C    26.3200  -28.7000
            22  N1x N    27.5100  -28.0000
            23  C5a C    26.3200  -30.1000
            24  O5a O    25.1300  -30.8000
            25  C5x C    27.5100  -26.6000
            26  O5x O    26.3200  -25.9000
            27  C1y C    28.7000  -25.9000
            28  N1x N    28.7000  -24.5000
            29  C5x C    29.8900  -23.8000
            30  O5x O    31.1500  -24.5000
            31  C1y C    29.8900  -22.4000
            32  N1x N    28.7000  -21.7000
            33  C5x C    27.5100  -22.4000
            34  C1y C    26.3200  -21.7000
            35  O5x O    27.5100  -23.8000
            36  C1c C    26.3200  -20.3000
            37  C1b C    27.5100  -19.6000
            38  C1a C    28.7000  -20.3000
            39  C1a C    25.1300  -19.6000
            40  C1b C    29.9600  -26.6000
            41  C1b C    31.0800  -21.7000
            42  C1b C    32.3400  -22.4000
            43  C5a C    33.5300  -21.6300
            44  N1a N    34.7200  -22.3300
            45  O5a O    33.5300  -20.2300
            46  C5a C    29.9600  -28.0000
            47  N1a N    31.1500  -28.7000
            48  O5a O    28.7700  -28.7000
            49  N1b N    27.5100  -30.8000
            50  C1b C    27.5100  -32.2000
            51  C5a C    26.3200  -32.9000
            52  N1b N    25.0600  -32.2000
            53  O5a O    26.3200  -34.3000
            54  C1c C    23.8700  -32.9700
            55  C5a C    22.6800  -32.2700
            56  C1b C    23.8700  -34.3700
            57  C1c C    22.6800  -35.0700
            58  N1b N    21.4900  -32.9700
            59  O5a O    22.6800  -30.8700
            60  C1b C    20.3000  -32.2700
            61  C5a C    19.1100  -32.9700
            62  N1a N    17.9200  -32.2700
            63  O5a O    19.1100  -34.3700
            64  C1a C    21.4900  -34.3700
            65  C1a C    22.6800  -36.4700
BOND        66
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     9   8 1 #Up
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 1 #Down
            24   23  24 2
            25   22  25 1
            26   25  26 2
            27   25  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 2
            31   29  31 1
            32   31  32 1
            33   32  33 1
            34   34  33 1 #Up
            35   34  12 1
            36   33  35 2
            37   34  36 1
            38   36  37 1
            39   37  38 1
            40   36  39 1 #Up
            41   27  40 1 #Up
            42   31  41 1 #Up
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   43  45 2
            47   40  46 1
            48   46  47 1
            49   46  48 2
            50   23  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   51  53 2
            55   52  54 1
            56   54  55 1
            57   54  56 1 #Up
            58   56  57 1
            59   55  58 1
            60   55  59 2
            61   58  60 1
            62   60  61 1
            63   61  62 1
            64   61  63 2
            65   57  64 1
            66   57  65 1
///
ENTRY       D09799                      Drug
NAME        Carotegrast methyl (JAN);
            Carogra (TN)
FORMULA     C28H26Cl2N4O5
EXACT_MASS  568.128
MOL_WEIGHT  569.4358
CLASS       Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      Therapeutic category: 2399
            Product: D09799<JP>
EFFICACY    Antiasthmatic, Integrin alpha 4 inhibitor
TARGET      ITGA4/ITGB1 [HSA:3676 3688] [KO:K06483 K05719]
            ITGA4/ITGB7 [HSA:3676 3695] [KO:K06483 K06590]
METABOLISM  Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
DBLINKS     CAS: 401905-67-7
            PubChem: 124490539
            LigandBox: D09799
ATOM        39
            1   C8x C    17.7800  -22.2600
            2   C8y C    17.7800  -20.8600
            3   C8x C    19.0400  -20.1600
            4   C8y C    20.2300  -20.8600
            5   C8y C    20.2300  -22.2600
            6   C8x C    19.0400  -22.9600
            7   C8y C    21.4200  -20.1600
            8   N4y N    22.6800  -20.8600
            9   C8y C    22.6800  -22.2600
            10  N4y N    21.4200  -22.9600
            11  C8y C    23.8700  -20.1600
            12  C8x C    23.8700  -18.7600
            13  C8x C    25.0600  -18.0600
            14  C8y C    26.3200  -18.7600
            15  C8x C    26.3200  -20.1600
            16  C8x C    25.0600  -20.8600
            17  C1b C    27.5100  -18.0600
            18  C1c C    28.7000  -18.6900
            19  N1b N    29.8900  -18.0600
            20  C7a C    28.7000  -20.1600
            21  O7a O    29.8900  -20.7900
            22  O6a O    27.4400  -20.8600
            23  C5a C    31.0800  -18.6900
            24  C8y C    32.2700  -18.0600
            25  O5a O    31.0800  -20.1600
            26  C8y C    32.2700  -16.5900
            27  C8x C    33.4600  -15.8900
            28  C8x C    34.7200  -16.5900
            29  C8x C    34.7200  -18.0600
            30  C8y C    33.4600  -18.7600
            31  X   Cl   31.0800  -15.8900
            32  X   Cl   33.4600  -20.1600
            33  N1c N    16.5900  -20.1600
            34  C1a C    15.4000  -20.7900
            35  C1a C    16.5900  -18.7600
            36  C1a C    21.4200  -24.3600
            37  O5x O    23.8700  -22.8900
            38  O5x O    21.4200  -18.7600
            39  C1a C    29.8900  -22.1900
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1 #Down
            23   20  21 1
            24   20  22 2
            25   19  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   24  30 1
            34   26  31 1
            35   30  32 1
            36    2  33 1
            37   33  34 1
            38   33  35 1
            39   10  36 1
            40    9  37 2
            41    7  38 2
            42   21  39 1
///
ENTRY       D09800                      Drug
NAME        Condoliase (JAN/USAN/INN);
            Chondroitinase ABC;
            Hernicore (TN)
FORMULA     C5039H7770N1360O1525S22
EXACT_MASS  112438.6115
MOL_WEIGHT  112507.2381
SEQUENCE    ATSNPAFDPK NLMQSEIYHF AQNNPLADFS SDKNSILTLS DKRSIMGNQS LLWKWKGGSS
            FTLHKKLIVP TDKEASKAWG RSSTPVFSFW LYNEKPIDGY LTIDFGEKLI STSEAQAGFK
            VKLDFTGWRA VGVSLNNDLE NREMTLNATN TSSDGTQDSI GRSLGAKVDS IRFKAPSNVS
            QGEIYIDRIM FSVDDARYQW SDYQVKTRLS EPEIQFHNVK PQLPVTPENL AAIDLIRQRL
            INEFVGGEKE TNLALEENIS KLKSDFDALN IHTLANGGTQ GRHLITDKQI IIYQPENLNS
            QDKQLFDNYV ILGNYTTLMF NISRAYVLEK DPTQKAQLKQ MYLLMTKHLL DQGFVKGSAL
            VTTHHWGYSS RWWYISTLLM SDALKEANLQ TQVYDSLLWY SREFKSSFDM KVSADSSDLD
            YFNTLSRQHL ALLLLEPDDQ KRINLVNTFS HYITGALTQV PPGGKDGLRP DGTAWRHEGN
            YPGYSFPAFK NASQLIYLLR DTPFSVGESG WNNLKKAMVS AWIYSNPEVG LPLAGRHPFN
            SPSLKSVAQG YYWLAMSAKS SPDKTLASIY LAISDKTQNE STAIFGETIT PASLPQGFYA
            FNGGAFGIHR WQDKMVTLKA YNTNVWSSEI YNKDNRYGRY QSHGVAQIVS NGSQLSQGYQ
            QEGWDWNRMQ GATTIHLPLK DLDSPKPHTL MQRGERGFSG TSSLEGQYGM MAFDLIYPAN
            LERFDPNFTA KKSVLAADNH LIFIGSNINS SDKNKNVETT LFQHAITPTL NTLWINGQKI
            ENMPYQTTLQ QGDWLIDSNG NGYLITQAEK VNVSRQHQVS AENKNRQPTE GNFSSAWIDH
            STRPKDASYE YMVFLDATPE KMGEMAQKFR ENNGLYQVLR KDKDVHIILD KLSNVTGYAF
            YQPASIEDKW IKKVNKPAIV MTHRQKDTLI VSAVTPDLNM TRQKAATPVT INVTINGKWQ
            SADKNSEVKY QVSGDNTELT FTSYFGIPQE IKLSPLP
  TYPE      Peptide
SOURCE      Proteus vulgaris [TAX:585]
REMARK      Therapeutic category: 3999
            Product: D09800<JP>
EFFICACY    Lumbar disc herniation treatment, Proteoglycan modulator
COMMENT     GAG (glycosaminoglycan) catabolic enzyme [EC:4.2.2.20]
            Treatment of lumbar disc herniation
DBLINKS     CAS: 9024-13-9
            PubChem: 124490540
///
ENTRY       D09801                      Drug
NAME        Giractide acetate (JAN)
FORMULA     C100H156N34O22S. (C2H4O2)6
EXACT_MASS  2577.3122
MOL_WEIGHT  2578.9
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      Chemical structure group: DG01344
EFFICACY    Melanocortin 2 receptor agonist
COMMENT     See Giractide [DR:D09937]
            synthetic adrenocorticotropic hormone (ACTH)
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     PubChem: 124490541
ATOM        181
            1   C8y C    28.8723  -33.7403
            2   C1b C    30.0696  -34.4447
            3   C1c C    31.2670  -33.7403
            4   N1b N    32.4645  -34.4447
            5   C5a C    31.2670  -31.2046
            6   O5a O    30.0696  -30.5001
            7   N1b N    32.4645  -30.5001
            8   C1b C    33.7324  -31.2046
            9   C5a C    34.9298  -30.4298
            10  N1b N    36.1272  -31.1341
            11  O5a O    34.9298  -29.0210
            12  C1c C    37.3246  -30.4298
            13  C5a C    38.5221  -31.1341
            14  C1b C    37.3246  -29.0210
            15  C1b C    38.5221  -28.3166
            16  N1y N    39.7195  -30.4298
            17  C5a C    32.4645  -35.8534
            18  O5a O    31.2670  -36.5578
            19  C1c C    33.6619  -36.5578
            20  C1b C    33.6619  -37.9666
            21  O5a O    38.5221  -32.5428
            22  C1x C    41.5508  -29.0914
            23  C1x C    40.1421  -29.0914
            24  C1y C    40.8465  -31.2750
            25  C1x C    41.9736  -30.4298
            26  C5a C    40.8465  -32.9655
            27  O5a O    39.6491  -33.6699
            28  N1b N    42.0439  -33.6699
            29  C1c C    43.2414  -32.9655
            30  C1c C    43.2414  -31.9793
            31  C1b C    38.5221  -26.9079
            32  C1b C    39.7195  -26.2035
            33  N1a N    39.7195  -24.7948
            34  N1b N    34.8594  -35.8534
            35  C5a C    36.0568  -36.5578
            36  C1c C    37.2543  -35.8534
            37  N1b N    38.4516  -36.5578
            38  O5a O    36.0568  -37.9666
            39  C1b C    37.2543  -34.4447
            40  C8y C    35.9863  -33.8107
            41  C8x C    33.5211  -32.4019
            42  C8x C    33.5211  -33.8107
            43  C8x C    34.7185  -34.5151
            44  C8x C    35.9863  -32.4019
            45  C8x C    34.7185  -31.6976
            46  C5a C    39.6491  -35.8534
            47  C1c C    40.8465  -36.5578
            48  O5a O    39.6491  -34.5856
            49  C1b C    42.0439  -35.8534
            50  C8y C    43.2414  -36.5578
            51  N1b N    40.8465  -38.4596
            52  C8x C    43.6640  -37.8961
            53  N5x N    45.0728  -37.8961
            54  C8x C    45.4954  -36.6303
            55  N4x N    44.3683  -35.7125
            56  C1b C    32.4645  -38.6709
            57  C1b C    31.2670  -37.9666
            58  N1b N    30.0696  -38.6709
            59  C2c C    28.8723  -37.9666
            60  N1a N    27.6748  -38.6709
            61  N2a N    28.8723  -36.5578
            62  C5a C    42.0439  -39.1639
            63  C1c C    42.0439  -40.5727
            64  O5a O    43.2414  -38.4596
            65  N1b N    43.2414  -41.2771
            66  C5a C    44.4388  -40.5727
            67  C1c C    45.6363  -41.2771
            68  C1b C    40.8465  -41.2771
            69  C1b C    39.6491  -40.5727
            70  C6a C    38.4516  -41.2771
            71  O5a O    44.4388  -39.1639
            72  N1b N    46.8337  -40.5727
            73  C1b C    45.6363  -42.6859
            74  C5a C    48.0311  -41.2771
            75  C1c C    49.2285  -40.5727
            76  O5a O    48.0311  -42.4040
            77  O6a O    37.2543  -40.5727
            78  O6a O    38.4516  -42.6859
            79  C1b C    44.4388  -43.3902
            80  S2a S    43.2414  -42.6859
            81  C1a C    42.0439  -43.3902
            82  N1b N    50.4260  -41.2771
            83  C1b C    49.2285  -39.1639
            84  O1a O    50.4260  -38.4596
            85  C5a C    51.6234  -40.5727
            86  C1c C    52.8208  -41.2771
            87  O5a O    51.6234  -39.1639
            88  C1b C    54.0183  -40.5727
            89  N1b N    52.8208  -42.6859
            90  C5a C    51.6234  -43.3902
            91  C1b C    50.4260  -42.6859
            92  N1a N    49.2285  -43.3902
            93  O5a O    51.6234  -44.7989
            94  C8y C    55.2861  -41.2771
            95  C8x C    55.2861  -42.6859
            96  C8x C    56.4836  -43.3902
            97  C8y C    57.6810  -42.6859
            98  C8x C    57.6810  -41.2771
            99  C8x C    56.4836  -40.5727
            100 O1a O    58.9488  -43.3902
            101 O5a O    44.4388  -34.7968
            102 C5a C    44.4388  -33.6699
            103 N1b N    45.6363  -33.0359
            104 C1b C    45.6363  -31.4863
            105 C5a C    46.8337  -30.8524
            106 N1b N    46.8337  -29.4436
            107 O5a O    48.1016  -31.5567
            108 C1c C    48.1016  -28.7392
            109 C1b C    48.1016  -27.4009
            110 C5a C    49.2990  -29.5141
            111 N1b N    50.4964  -28.8097
            112 O5a O    49.2990  -30.9228
            113 C1c C    51.6939  -29.5141
            114 C1b C    49.2990  -26.6966
            115 C1b C    52.8912  -28.8097
            116 C5a C    51.6939  -30.9932
            117 N1b N    50.4964  -31.6272
            118 O5a O    52.8912  -31.6976
            119 C1c C    50.4964  -33.0359
            120 C1b C    49.3693  -33.5291
            121 C5a C    51.6939  -33.7403
            122 O5a O    52.9617  -33.0359
            123 N1b N    51.6939  -35.1491
            124 C1c C    52.8912  -35.8534
            125 C5a C    54.1592  -35.1491
            126 N1a N    54.1592  -33.7403
            127 O5a O    55.3566  -35.8534
            128 C1b C    50.4964  -27.4009
            129 C1b C    51.6939  -26.7670
            130 C1b C    54.1592  -29.5845
            131 C1b C    55.4270  -28.8097
            132 C1b C    56.6244  -29.5845
            133 N1a N    57.8219  -28.8801
            134 C1b C    49.3693  -34.7970
            135 C1b C    52.8912  -37.2621
            136 C1b C    54.0887  -37.9666
            137 C1b C    55.2861  -37.2621
            138 N1b N    56.4836  -37.9666
            139 C2c C    57.6810  -37.2621
            140 N1a N    58.8785  -37.9666
            141 N2a N    57.6810  -35.8534
            142 C1a C    44.4388  -31.2750
            143 C1a C    42.0439  -31.2750
            144 C1b C    48.3126  -35.3606
            145 C8y C    27.5339  -31.9089
            146 C8y C    27.5339  -33.3176
            147 C8x C    29.7175  -32.6133
            148 N4x N    28.8723  -31.4863
            149 C8x C    26.3365  -31.2046
            150 C8x C    25.0686  -31.9089
            151 C8x C    25.0686  -33.3176
            152 C8x C    26.3365  -34.0220
            153 N1a N    52.8555  -27.4958
            154 N1b N    48.3126  -36.6275
            155 C2c C    47.2256  -37.1960
            156 N1a N    47.2256  -38.4630
            157 N2a N    46.1362  -36.6271
            158 C6a C    30.1000  -42.9800
            159 C1a C    31.3124  -43.6800
            160 O6a O    28.8876  -43.6800
            161 O6a O    30.1000  -41.5800
            162 C6a C    30.1000  -42.9800
            163 C1a C    31.3124  -43.6800
            164 O6a O    28.8876  -43.6800
            165 O6a O    30.1000  -41.5800
            166 C6a C    30.1000  -42.9800
            167 C1a C    31.3124  -43.6800
            168 O6a O    28.8876  -43.6800
            169 O6a O    30.1000  -41.5800
            170 C6a C    30.1000  -42.9800
            171 C1a C    31.3124  -43.6800
            172 O6a O    28.8876  -43.6800
            173 O6a O    30.1000  -41.5800
            174 C6a C    30.1000  -42.9800
            175 C1a C    31.3124  -43.6800
            176 O6a O    28.8876  -43.6800
            177 O6a O    30.1000  -41.5800
            178 C6a C    30.1000  -42.9800
            179 C1a C    31.3124  -43.6800
            180 O6a O    28.8876  -43.6800
            181 O6a O    30.1000  -41.5800
BOND        180
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     5   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   14  15 1
            15   13  16 1
            16    4  17 1
            17   17  18 2
            18   17  19 1
            19   19  20 1 #Up
            20   13  21 2
            21   22  23 1
            22   23  16 1
            23   16  24 1
            24   24  25 1
            25   22  25 1
            26   24  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   15  31 1
            32   31  32 1
            33   32  33 1
            34   19  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   35  38 2
            39   36  39 1 #Down
            40   39  40 1
            41   41  42 2
            42   42  43 1
            43   43  40 2
            44   40  44 1
            45   44  45 2
            46   41  45 1
            47   37  46 1
            48   46  47 1
            49   46  48 2
            50   47  49 1
            51   49  50 1
            52   47  51 1 #Down
            53   52  53 1
            54   53  54 2
            55   54  55 1
            56   55  50 1
            57   52  50 2
            58   20  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   59  61 2
            64   51  62 1
            65   63  62 1 #Up
            66   62  64 2
            67   63  65 1
            68   65  66 1
            69   66  67 1
            70   63  68 1
            71   68  69 1
            72   69  70 1
            73   66  71 2
            74   67  72 1
            75   67  73 1
            76   72  74 1
            77   74  75 1
            78   74  76 2
            79   70  77 1
            80   70  78 2
            81   73  79 1
            82   79  80 1
            83   80  81 1
            84   75  82 1
            85   75  83 1 #Down
            86   83  84 1
            87   82  85 1
            88   85  86 1
            89   85  87 2
            90   86  88 1
            91   86  89 1 #Down
            92   89  90 1
            93   90  91 1
            94   91  92 1
            95   90  93 2
            96   88  94 1
            97   94  95 2
            98   95  96 1
            99   96  97 2
            100  97  98 1
            101  98  99 2
            102  94  99 1
            103  97 100 1
            104 101 102 2
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108  29 102 1 #Up
            109 105 106 1
            110 105 107 2
            111 106 108 1
            112 108 109 1
            113 108 110 1 #Up
            114 110 111 1
            115 110 112 2
            116 113 111 1 #Up
            117 109 114 1
            118 113 115 1
            119 113 116 1
            120 116 117 1
            121 116 118 2
            122 117 119 1
            123 119 120 1
            124 119 121 1 #Down
            125 121 122 2
            126 121 123 1
            127 124 123 1 #Down
            128 124 125 1
            129 125 126 1
            130 125 127 2
            131 114 128 1
            132 128 129 1
            133 115 130 1
            134 130 131 1
            135 131 132 1
            136 132 133 1
            137 120 134 1
            138 124 135 1
            139 135 136 1
            140 136 137 1
            141 137 138 1
            142 138 139 1
            143 139 140 1
            144 139 141 2
            145  30 142 1
            146  30 143 1
            147 134 144 1
            148 145 146 1
            149 146   1 1
            150   1 147 2
            151 147 148 1
            152 145 148 1
            153 145 149 2
            154 149 150 1
            155 150 151 2
            156 151 152 1
            157 146 152 2
            158 129 153 1
            159 144 154 1
            160 154 155 1
            161 155 156 1
            162 155 157 2
            163 158 159 1
            164 158 160 1
            165 158 161 2
            166 162 163 1
            167 162 164 1
            168 162 165 2
            169 166 167 1
            170 166 168 1
            171 166 169 2
            172 170 171 1
            173 170 172 1
            174 170 173 2
            175 174 175 1
            176 174 176 1
            177 174 177 2
            178 178 179 1
            179 178 180 1
            180 178 181 2
BRACKET     1    27.7900  -44.3800   27.7900  -40.8800
            1    33.0400  -40.8800   33.0400  -44.3800
            1  6
  ORIGINAL  1  158 159 160 161
  REPEAT    1  162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177
            1  178 179 180 181
///
ENTRY       D09802                      Drug
NAME        Dequalinium salicylate (JAN)
FORMULA     C30H40N4. (C7H5O3)2
EXACT_MASS  730.373
MOL_WEIGHT  730.891
REMARK      ATC code: D08AH01 G01AC05 R02AA02
            Chemical structure group: DG00426
            Product (DG00426): D01575<JP>
EFFICACY    Antiseptic, Disinfectant
COMMENT     Quinoline derivative, Quaternary ammonium compound
DBLINKS     CAS: 16022-70-1
            PubChem: 124490542
            LigandBox: D09802
ATOM        54
            1   C8x C    23.2400  -30.3100
            2   C8x C    23.2400  -31.7100
            3   C8x C    24.4524  -32.4100
            4   C8x C    25.6649  -31.7100
            5   C8y C    25.6649  -30.3100
            6   C8y C    24.4524  -29.6100
            7   C6a C    24.4524  -28.2102
            8   O6a O    23.2232  -27.5003
            9   O6a O    25.6480  -27.5198 #-
            10  O1a O    26.8960  -29.5990
            11  N5y N    18.0600  -25.0600 #+
            12  C8y C    16.8700  -24.3600
            13  C8x C    15.6100  -25.1300
            14  C8y C    15.6100  -26.5300
            15  C8y C    16.8700  -27.2300
            16  C8y C    18.0600  -26.4600
            17  C1a C    16.8700  -23.0300
            18  N1a N    14.4200  -27.2300
            19  C8x C    16.8700  -28.6300
            20  C8x C    18.0600  -29.2600
            21  C8x C    19.2500  -28.5600
            22  C8x C    19.2500  -27.1600
            23  C1b C    19.2500  -24.3600
            24  C1b C    20.4400  -25.0600
            25  C1b C    21.6300  -24.3600
            26  C1b C    22.8200  -25.0600
            27  C1b C    24.0100  -24.3600
            28  C1b C    25.2000  -25.0600
            29  C1b C    26.3900  -24.3600
            30  C1b C    27.5800  -25.0600
            31  C1b C    28.7700  -24.3600
            32  C1b C    29.9600  -25.0600
            33  N5y N    31.2200  -24.3600 #+
            34  C8y C    32.4100  -25.0600
            35  C8x C    33.6000  -24.3600
            36  C8y C    33.6000  -22.9600
            37  C8y C    32.4100  -22.2600
            38  C8y C    31.2200  -22.9600
            39  C1a C    32.4100  -26.4600
            40  N1a N    34.9300  -22.2600
            41  C8x C    32.4100  -20.8600
            42  C8x C    31.2200  -20.1600
            43  C8x C    29.8900  -20.8600
            44  C8x C    29.8900  -22.2600
            45  C8x C    23.2400  -30.3100
            46  C8x C    23.2400  -31.7100
            47  C8x C    24.4524  -32.4100
            48  C8x C    25.6649  -31.7100
            49  C8y C    25.6649  -30.3100
            50  C8y C    24.4524  -29.6100
            51  C6a C    24.4524  -28.2102
            52  O6a O    23.2232  -27.5003
            53  O6a O    25.6480  -27.5198 #-
            54  O1a O    26.8960  -29.5990
BOND        57
            1    11  12 2
            2    12  13 1
            3    13  14 2
            4    14  15 1
            5    15  16 1
            6    11  16 1
            7    12  17 1
            8    14  18 1
            9    15  19 2
            10   19  20 1
            11   20  21 2
            12   21  22 1
            13   16  22 2
            14   11  23 1
            15   23  24 1
            16   24  25 1
            17   25  26 1
            18   26  27 1
            19   27  28 1
            20   28  29 1
            21   29  30 1
            22   30  31 1
            23   31  32 1
            24   32  33 1
            25   33  34 2
            26   34  35 1
            27   35  36 2
            28   36  37 1
            29   37  38 1
            30   33  38 1
            31   34  39 1
            32   36  40 1
            33   37  41 2
            34   41  42 1
            35   42  43 2
            36   43  44 1
            37   38  44 2
            38    1   2 1
            39    2   3 2
            40    3   4 1
            41    4   5 2
            42    5   6 1
            43    1   6 2
            44    6   7 1
            45    7   8 2
            46    7   9 1
            47    5  10 1
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   49  50 1
            53   45  50 2
            54   50  51 1
            55   51  52 2
            56   51  53 1
            57   49  54 1
BRACKET     1    22.7500  -32.5500   22.7500  -26.9500
            1    28.0000  -26.9500   28.0000  -32.5500
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10
  REPEAT    1   45  46  47  48  49  50  51  52  53  54
///
ENTRY       D09803                      Drug
NAME        Propylene oxide (JAN)
FORMULA     C3H6O
EXACT_MASS  58.0419
MOL_WEIGHT  58.0791
REMARK      Same as: C15508
EFFICACY    Pharmaceutic aid
DBLINKS     CAS: 75-56-9
            PubChem: 124490543
            LigandBox: D09803
ATOM        4
            1   C1x C    40.7400  -35.0700
            2   C1y C    42.1400  -35.0700
            3   O2x O    41.3700  -33.8800
            4   C1a C    43.3300  -35.7700
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   2 1
            4     2   4 1
///
ENTRY       D09804                      Drug
NAME        Sodium santoninate (JAN)
FORMULA     C15H19O4. Na
EXACT_MASS  286.1181
MOL_WEIGHT  286.2987
EFFICACY    Anthelmintic
DBLINKS     CAS: 6106-18-9
            PubChem: 124490544
            LigandBox: D09804
ATOM        20
            1   Z   Na   24.3378  -30.7761 #+
            2   C2x C    15.1900  -26.3900
            3   C5x C    15.1900  -27.7900
            4   C2y C    16.3800  -28.4900
            5   C2y C    17.6400  -27.7900
            6   C1z C    17.6400  -26.3900
            7   C2x C    16.3800  -25.6900
            8   C1y C    18.8300  -28.4900
            9   C1y C    20.0200  -27.7900
            10  C1x C    20.0200  -26.3900
            11  C1x C    18.8300  -25.6900
            12  C1a C    17.6400  -24.9900
            13  C1a C    16.3800  -29.8900
            14  O5x O    14.0000  -28.4900
            15  O1a O    18.8300  -29.8900
            16  C1c C    21.2100  -28.4900
            17  C1a C    22.4000  -27.7900
            18  C6a C    21.2100  -29.8900
            19  O6a O    22.4000  -30.5900
            20  O6a O    19.9947  -30.5851 #-
BOND        20
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     2   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    6  12 1 #Up
            13    4  13 1
            14    3  14 2
            15    8  15 1 #Down
            16    9  16 1
            17   16  17 1 #Down
            18   16  18 1
            19   18  19 2
            20   18  20 1
///
ENTRY       D09805                      Drug
NAME        Cycotiamine (JAN/INN)
FORMULA     C13H16N4O3S
EXACT_MASS  308.0943
MOL_WEIGHT  308.3561
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 6092-18-8
            PubChem: 124490545
            LigandBox: D09805
ATOM        21
            1   N5x N    16.8000  -15.6800
            2   C8y C    16.8000  -17.0800
            3   N5x N    17.9900  -17.7800
            4   C8x C    19.2500  -17.0800
            5   C8y C    19.2500  -15.6800
            6   C8y C    17.9900  -14.9800
            7   C1a C    15.6100  -17.7800
            8   C1b C    20.4400  -14.9800
            9   N1c N    21.6300  -15.6800
            10  N1a N    17.9900  -13.5800
            11  C4a C    22.8200  -14.9800
            12  C2c C    21.6300  -17.0800
            13  C2y C    22.8200  -17.7800
            14  C1a C    20.4400  -17.7800
            15  S2x S    24.0100  -17.0800
            16  C1x C    22.8200  -19.1800
            17  C1x C    24.0100  -19.8800
            18  O7x O    25.2000  -19.1800
            19  C7x C    25.2000  -17.7800
            20  O6a O    26.3900  -17.0800
            21  O4a O    24.0100  -15.6800
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    6  10 1
            11    9  11 1
            12    9  12 1
            13   12  13 2
            14   12  14 1
            15   13  15 1
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  15 1
            21   19  20 2
            22   11  21 2
///
ENTRY       D09806                      Drug
NAME        Diisobutylaminobenzoyloxypropyl theophylline (JAN)
FORMULA     C25H35N5O4
EXACT_MASS  469.2689
MOL_WEIGHT  469.5765
EFFICACY    Vasodilator
COMMENT     Xanthine derivative
DBLINKS     CAS: 102367-57-7
            PubChem: 124490546
            LigandBox: D09806
ATOM        34
            1   N4y N    20.7900  -21.8400
            2   C8y C    20.7900  -23.2400
            3   N4y N    19.6000  -23.9400
            4   C8y C    18.3400  -23.2400
            5   C8y C    18.3400  -21.8400
            6   C8y C    19.6000  -21.1400
            7   N5x N    17.0100  -23.6600
            8   C8y C    16.2400  -22.5400
            9   N4x N    17.0100  -21.4200
            10  O5x O    19.6000  -19.7400
            11  O5x O    21.9800  -23.9400
            12  C1a C    21.9800  -21.1400
            13  C1a C    19.6000  -25.3400
            14  C1b C    14.8400  -22.5400
            15  C1c C    14.1400  -21.3500
            16  C1b C    12.7400  -21.3500
            17  O7a O    14.8400  -20.1600
            18  C7a C    14.1400  -18.9700
            19  O6a O    12.7400  -18.9700
            20  C8y C    14.8400  -17.7800
            21  C8x C    14.1400  -16.5900
            22  C8x C    14.8400  -15.3300
            23  C8x C    16.2400  -15.3300
            24  C8x C    16.9400  -16.5200
            25  C8x C    16.2400  -17.7800
            26  N1c N    12.0400  -22.5400
            27  C1b C    10.6400  -22.5400
            28  C1b C    12.7400  -23.7300
            29  C1c C    12.0400  -24.9200
            30  C1a C    10.6400  -24.9200
            31  C1a C    12.7400  -26.1100
            32  C1c C     9.9400  -21.3500
            33  C1a C     8.5400  -21.3500
            34  C1a C    10.6400  -20.1600
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 2
            12    2  11 2
            13    1  12 1
            14    3  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   16  26 1
            29   26  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 1
            34   27  32 1
            35   32  33 1
            36   32  34 1
///
ENTRY       D09807                      Drug
NAME        Difethiarol (JAN);
            Difethialone
FORMULA     C31H23BrO2S
EXACT_MASS  538.0602
MOL_WEIGHT  539.4821
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01708  Coumarin anticoagulant
               DG01759  Dicumarol type coumarin derivative
REMARK      Same as: C18695
EFFICACY    Anticoagulant, Rodenticide
INTERACTION  
DBLINKS     CAS: 104653-34-1
            PubChem: 124490547
            LigandBox: D09807
ATOM        35
            1   C1y C    18.6200  -15.8200
            2   C1x C    18.6200  -14.4200
            3   C8y C    17.4300  -13.7200
            4   C8y C    16.1700  -14.4200
            5   C1y C    16.1700  -15.8200
            6   C1x C    17.4300  -16.5200
            7   C8x C    17.4300  -12.3200
            8   C8x C    16.1700  -11.6200
            9   C8x C    14.9800  -12.3200
            10  C8x C    14.9800  -13.7200
            11  C8y C    14.9800  -16.5200
            12  C8y C    13.7900  -15.8200
            13  C8y C    12.5300  -16.5200
            14  C8y C    12.5300  -17.9200
            15  S2x S    13.7200  -18.6200
            16  C8y C    14.9800  -17.9200
            17  C8x C    11.3400  -15.8200
            18  C8x C    10.1500  -16.5200
            19  C8x C    10.1500  -17.9200
            20  C8x C    11.3400  -18.6200
            21  O5x O    16.1700  -18.6200
            22  O1a O    13.7900  -14.4200
            23  C8y C    19.8100  -16.5200
            24  C8x C    19.8100  -17.9200
            25  C8x C    21.0700  -18.6200
            26  C8y C    22.2600  -17.9200
            27  C8x C    22.2600  -16.5200
            28  C8x C    21.0700  -15.8200
            29  C8y C    23.4500  -18.6200
            30  C8x C    23.4500  -20.0200
            31  C8x C    24.7100  -20.7200
            32  C8y C    25.9000  -20.0200
            33  C8x C    25.9000  -18.6200
            34  C8x C    24.7100  -17.9200
            35  X   Br   27.0900  -20.7200
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    4  10 2
            12    5  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   14  20 1
            24   16  21 2
            25   12  22 1
            26    1  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   23  28 2
            33   26  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   29  34 2
            40   32  35 1
///
ENTRY       D09808                      Drug
NAME        Carbinoxamine diphenyldisulfonate (JAN)
FORMULA     (C16H19ClN2O)2. C12H10O6S2. H2O
EXACT_MASS  912.2396
MOL_WEIGHT  913.9252
CLASS       Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
REMARK      ATC code: R06AA08
            Chemical structure group: DG01095
            Product (DG01095): D01336<US>
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
INTERACTION  
DBLINKS     PubChem: 124490548
///
ENTRY       D09809                      Drug
NAME        Tylosin acetate isovalerte (JAN)
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01436
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     PubChem: 124490549
///
ENTRY       D09811                      Drug
NAME        Gelathrombin (JAN)
EFFICACY    Hemostatic
DBLINKS     PubChem: 124490551
///
ENTRY       D09812                      Drug
NAME        Bismuth magnesium aluminosilicate (JAN)
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01954  Antacid
EFFICACY    Antacid, Anti-ulcerative
INTERACTION  
DBLINKS     PubChem: 124490552
///
ENTRY       D09813                      Drug
NAME        Lenalidomide hydrate (JAN);
            Revlimid (TN)
FORMULA     (C13H13N3O3)2. H2O
EXACT_MASS  536.2019
MOL_WEIGHT  536.5365
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L04AX04
            Chemical structure group: DG00744
            Product (DG00744): D04687<US> D09813<JP>
EFFICACY    Antineoplastic, Immunomodulator, TNF-alpha inhibitor
COMMENT     Thalidomide [DR:D00754] derivative
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     PubChem: 124490553
            LigandBox: D09813
ATOM        39
            1   C8x C    19.9500  -19.5300
            2   C8x C    19.9500  -20.9300
            3   C8x C    21.2100  -21.6300
            4   C8y C    22.4000  -20.9300
            5   C8y C    22.4000  -19.5300
            6   C8y C    21.2100  -18.8300
            7   C5x C    23.7300  -21.4200
            8   N1y N    24.5700  -20.2300
            9   C1x C    23.7300  -19.1100
            10  C1y C    25.9000  -20.2300
            11  O5x O    24.1500  -22.7500
            12  N1a N    21.2100  -17.4300
            13  C1x C    26.6700  -21.4900
            14  C1x C    28.0700  -21.4900
            15  C5x C    28.7700  -20.2300
            16  N1x N    28.0700  -19.0400
            17  C5x C    26.6700  -19.0400
            18  O5x O    25.9700  -17.8500
            19  O5x O    30.1700  -20.2300
            20  O0  O    35.2800  -20.7900
            21  C8x C    19.9500  -19.5300
            22  C8x C    19.9500  -20.9300
            23  C8x C    21.2100  -21.6300
            24  C8y C    22.4000  -20.9300
            25  C8y C    22.4000  -19.5300
            26  C8y C    21.2100  -18.8300
            27  N1a N    21.2100  -17.4300
            28  C1x C    23.7300  -19.1100
            29  N1y N    24.5700  -20.2300
            30  C5x C    23.7300  -21.4200
            31  O5x O    24.1500  -22.7500
            32  C1y C    25.9000  -20.2300
            33  C1x C    26.6700  -21.4900
            34  C1x C    28.0700  -21.4900
            35  C5x C    28.7700  -20.2300
            36  N1x N    28.0700  -19.0400
            37  C5x C    26.6700  -19.0400
            38  O5x O    25.9700  -17.8500
            39  O5x O    30.1700  -20.2300
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    7  11 2
            13    6  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   10  17 1
            20   17  18 2
            21   15  19 2
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  30 1
            29   30  29 1
            30   29  28 1
            31   25  28 1
            32   29  32 1
            33   30  31 2
            34   26  27 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   32  37 1
            41   37  38 2
            42   35  39 2
BRACKET     1    19.1800  -23.8700   19.1800  -16.3100
            1    31.0100  -16.3100   31.0100  -23.8700
            1  2
  ORIGINAL  1    1   2   3   4   5   6  12   9   8   7  11  10  13  14  15  16
            1   17  18  19
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
            1   37  38  39
///
ENTRY       D09814                      Drug
NAME        Silteplase (INN);
            Silteplase (genetical recombination) (JAN)
FORMULA     C2580H3948N752O784S40
EXACT_MASS  59288.1008
MOL_WEIGHT  59326.1211
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     recombinant tissue plasminogen activator (t-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 131081-40-8
            PubChem: 124490554
///
ENTRY       D09815            Mixture   Drug
NAME        Travoprost and timolol maleate;
            Duotrav (TN)
COMPONENT   Travoprost [DR:D01964], Timolol maleate [DR:D00603]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03031  Combination of prostaglandin derivative and beta blocker
REMARK      Therapeutic category: 1319
            ATC code: S01ED51
            Product: D09815<JP>
EFFICACY    Antiglaucoma
COMMENT     Prostaglandin F2alpha derivative / beta-blocker combination
INTERACTION  
DBLINKS     PubChem: 124490555
///
ENTRY       D09816                      Drug
NAME        Sevriplatin (JAN);
            Sebriplatin (INN)
FORMULA     Pt. C6H6O4. C5H14N2
EXACT_MASS  439.1071
MOL_WEIGHT  439.3715
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 110172-45-7
            PubChem: 124490556
            LigandBox: D09816
ATOM        18
            1   N1a N    29.6100  -26.8800
            2   C1b C    31.0100  -26.8800
            3   C1c C    31.9900  -27.8600
            4   C1b C    31.9900  -29.2600
            5   C1b C    31.0100  -30.2400
            6   C1a C    33.3200  -27.3700
            7   N1a N    29.6100  -30.2400
            8   C6a C    25.6900  -30.1700
            9   O6a O    27.0900  -30.1700 #-
            10  O6a O    27.0900  -27.6500 #-
            11  C6a C    25.6900  -27.6500
            12  C1z C    24.9900  -28.9100
            13  C1x C    23.9400  -27.9300
            14  C1x C    22.9600  -28.9100
            15  C1x C    23.9400  -29.9600
            16  O6a O    24.9200  -26.4600
            17  O6a O    24.9900  -31.3600
            18  Z   Pt   28.2800  -28.4200 #2+
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     5   7 1
            7     8   9 1
            8    10  11 1
            9    11  12 1
            10    8  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   12  15 1
            15   11  16 2
            16    8  17 2
///
ENTRY       D09817                      Drug
NAME        Darexaban maleate (JAN);
            YM150
FORMULA     C27H30N4O4. C4H4O4
EXACT_MASS  590.2377
MOL_WEIGHT  590.6237
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Anticoagulant, Antithrombotic, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     PubChem: 124490557
            LigandBox: D09817
ATOM        43
            1   C1x C    16.8700  -26.6700
            2   C1x C    17.9900  -25.7600
            3   N1y N    19.3200  -26.1100
            4   C1x C    19.9500  -27.3700
            5   C1x C    16.8700  -28.0700
            6   C1x C    19.3200  -28.6300
            7   N1y N    17.9900  -28.9100
            8   C8x C    20.5100  -24.0100
            9   C8y C    20.5100  -25.4100
            10  C8x C    21.7000  -26.1100
            11  C8x C    22.9600  -25.4100
            12  C8y C    22.9600  -24.0100
            13  C8x C    21.7000  -23.3100
            14  C5a C    24.1500  -23.3100
            15  N1b N    25.3400  -24.0100
            16  C8y C    26.5300  -23.3100
            17  O5a O    24.1500  -22.0500
            18  C8y C    27.7200  -24.0100
            19  C8x C    28.9800  -23.3100
            20  C8x C    28.9800  -21.9100
            21  C8x C    27.7900  -21.2100
            22  C8y C    26.5300  -21.9100
            23  N1b N    27.7200  -25.4100
            24  C5a C    28.9100  -26.1100
            25  C8y C    30.1000  -25.4100
            26  O5a O    28.9100  -27.5100
            27  C8x C    31.2900  -26.1100
            28  C8x C    32.5500  -25.4100
            29  C8y C    32.5500  -24.0100
            30  C8x C    31.3600  -23.3100
            31  C8x C    30.1000  -24.0100
            32  O2a O    33.7400  -23.3100
            33  C1a C    34.9300  -24.0100
            34  C1a C    17.6872  -30.2769
            35  O1a O    25.3234  -21.2000
            36  C2b C    24.1500  -28.5600
            37  C2b C    25.9000  -28.5600
            38  C6a C    26.6000  -29.7724
            39  C6a C    23.4500  -29.7724
            40  O6a O    22.0502  -29.7724
            41  O6a O    24.1404  -30.9679
            42  O6a O    27.9998  -29.7724
            43  O6a O    25.9096  -30.9679
BOND        45
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    9   3 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
            25   18  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   25  31 2
            35   29  32 1
            36   32  33 1
            37    7  34 1
            38   22  35 1
            39   36  37 2
            40   37  38 1
            41   36  39 1
            42   39  40 1
            43   39  41 2
            44   38  42 2
            45   38  43 1
///
ENTRY       D09818                      Drug
NAME        Oxeladin tannate (JAN)
REMARK      ATC code: R05DB09
            Chemical structure group: DG01086
EFFICACY    Antitussive
DBLINKS     PubChem: 124490558
///
ENTRY       D09819                      Drug
NAME        Chlorpromazine tannate (JAN)
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
             DG01491  Muscarinic cholinergic receptor antagonist
             DG03200  Antipsychotic agent
              DG01905  Phenothiazine antipsychotics
            Anti-allergic agent
             DG01557  Histamine receptor antagonist
              DG01482  Histamine receptor H1 antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N05AA01
            Chemical structure group: DG00867
            Product (DG00867): D00789<JP/US> D04034<JP>
EFFICACY    Antipsychotic
COMMENT     Phenothiazine derivative
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HRH1 [HSA:3269] [KO:K04149]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
            DRD2 [HSA:1813] [KO:K04145]
            CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     PubChem: 124490559
///
ENTRY       D09820                      Drug
NAME        Vasopressin tannate (JAN)
CLASS       Cardiovascular agent
             DG01952  Vasopressin analog
REMARK      ATC code: H01BA01
            Chemical structure group: DG00496
            Product (DG00496): D00101<JP/US>
EFFICACY    Antidiuretic, Arginine vasopressin receptor agonist
TARGET      AVPR1 [HSA:552 553] [KO:K04226 K04227]
            AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     PubChem: 124490560
///
ENTRY       D09821                      Drug
NAME        L-Tyrosine ethylester monohydrochloride (JAN)
FORMULA     C11H15NO3. HCl
EXACT_MASS  245.0819
MOL_WEIGHT  245.7026
EFFICACY    Supplement (tyrosine)
DBLINKS     CAS: 4089-07-0
            PubChem: 124490561
            LigandBox: D09821
ATOM        16
            1   C8y C    27.1600  -28.9100
            2   C8x C    27.1600  -30.3100
            3   C8x C    25.9700  -31.0100
            4   C8y C    24.7800  -30.3100
            5   C8x C    24.7800  -28.9100
            6   C8x C    25.9700  -28.2100
            7   C1b C    28.4200  -28.2100
            8   O1a O    23.5200  -31.0800
            9   C1c C    29.6100  -28.9100
            10  C7a C    30.8000  -28.2100
            11  O7a O    31.9900  -28.9100
            12  O6a O    30.8000  -26.8100
            13  N1a N    29.6100  -30.3100
            14  C1b C    33.2081  -28.2199
            15  C1a C    34.3895  -28.9150
            16  X   Cl   33.9500  -31.5700
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1 #Up
            14   11  14 1
            15   14  15 1
///
ENTRY       D09822            Mixture   Drug
NAME        Theosalicin (JAN);
            Theobromine calcium salicylate
FORMULA     C7H8N4O2. C7H6O3. Ca
EXACT_MASS  358.059
MOL_WEIGHT  358.3628
COMPONENT   Calcium salicylate [CPD:C19600], Theobromine, calcium salt [CPD:C19601]
EFFICACY    Stimulant (central)
COMMENT     Xanthine derivative
TARGET      PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
DBLINKS     CAS: 8065-51-8
            PubChem: 163312226
ATOM        24
            1   C8y C    10.0800  -16.1700
            2   C8y C    10.0800  -17.5700
            3   N4y N    11.2924  -18.2700
            4   C8y C    12.5049  -17.5700
            5   N4x N    12.5049  -16.1700
            6   C8y C    11.2924  -15.4700
            7   N4y N     8.7485  -15.7374
            8   C8x C     7.9256  -16.8700
            9   N5x N     8.7485  -18.0026
            10  C1a C    11.2924  -19.6698
            11  O5x O    13.7360  -18.2810
            12  O5x O    11.2924  -14.0702
            13  C1a C     8.3197  -14.4178
            14  C8x C    18.3400  -16.8000
            15  C8x C    18.3400  -18.2000
            16  C8x C    19.5524  -18.9000
            17  C8x C    20.7649  -18.2000
            18  C8y C    20.7649  -16.8000
            19  C8y C    19.5524  -16.1000
            20  C6a C    19.5524  -14.7002
            21  O6a O    18.3232  -13.9903
            22  O6a O    20.7480  -14.0098
            23  O1a O    21.9960  -16.0890
            24  Z   Ca   15.5400  -15.6800
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    3  10 1
            12    4  11 2
            13    6  12 2
            14    7  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   20  22 1
            24   18  23 1
///
ENTRY       D09823                      Drug
NAME        Duteplase (INN);
            Duteplase (genetical recombination) (JAN)
FORMULA     C2736H4174N914O824S46
EXACT_MASS  64487.9962
MOL_WEIGHT  64529.0362
SEQUENCE    (A chain)
            SYQVICRDEK TQMIYQQHQS WLRPVLRSNR VEYCWCNSGR AQCHSVPVKS CSEPRCFNGG
            TCQQALYFSD FVCQCPEGFA GKCCEIDTRA TCYEDQGISY RGTWSTAESG AECTNWNSSA
            LAQKPYSGRR PDAIRLGLGN HNYCRNPDRD SKPWCYVFKA GKYSSEFCST PACSEGNSDC
            YFGNGSAYRG THSLTESGAS CLPWNSMILI GKVYTAQNPS AQALGLGKHN YCRNPDGDAK
            PWCHMLKNRR LTWEYCDVPS CSTCGLRQYS QPQFR
            (B chain)
            IKGGLFADIA SHPWQAAIFA KHRRSPGERF LCGGILISSC WILSAAHCFQ ERFPPHHLTV
            ILGRTYRVVP GEEEQKFEVE KYIVHKEFDD DTYDNDIALL QLKSDSSRCA QESSVVRTVC
            LPPADLQLPD WTECELSGYG KHEALSPFYS ERLKEAHVRL YPSSRCTSQH LLNRTVTDNM
            LCAGDTRSGG PQANLHDACQ GDSGGPLVCL NDGRMTLVGI ISWGLGCGQK DVPGVYTKVT
            NYLDWIRDNM RP
            (Disulfide bridge: A6-A36, A34-A43, A51-A62, A56-A73, A75-A84, A92-A173, A113-A155, A144-A168, A180-A261, A201-A243, A232-A256, B32-B48, B40-B109, B134-B209, B166-B182, B199-B227, A264-B120)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01707  Fibrinolytic
               DG01664  Tissue plasminogen activator (t-PA)
EFFICACY    Thrombolytic, Tissue plasminogen activator (t-PA)
COMMENT     recombination Tissue plasminogen activator (rt-PA) [HSA:5327] [KO:K01343] [EC:3.4.21.68]
INTERACTION  
DBLINKS     CAS: 120608-46-0
            PubChem: 124490562
///
ENTRY       D09824                      Drug
NAME        Domitroban calcium hydrate (JAN)
FORMULA     (C20H26NO4S)2. Ca. 2H2O
EXACT_MASS  828.3002
MOL_WEIGHT  829.088
EFFICACY    Antiasthmatic, Thromboxane A2 (TXA2) receptor antagonist
TARGET      TBXA2R [HSA:6915] [KO:K04264]
DBLINKS     PubChem: 124490563
ATOM        55
            1   C1y C    12.0400   -9.6600
            2   C1y C    10.5000   -9.1700
            3   C1x C     8.5400   -9.8000
            4   C1x C     8.5400  -11.2000
            5   C1y C     9.8700  -10.4300
            6   C1y C    12.0400  -10.9900
            7   C1x C     9.9400   -7.6300
            8   N1b N    13.2300  -12.0400
            9   S4a S    14.4200  -11.3400
            10  C8y C    15.6100  -12.0400
            11  C8x C    15.6100  -13.4400
            12  C8x C    16.8700  -14.1400
            13  C8x C    18.0600  -13.4400
            14  C8x C    18.0600  -12.0400
            15  C8x C    16.8700  -11.3400
            16  O3c O    15.4700  -10.3600
            17  O3c O    13.4400  -10.2200
            18  C1b C    13.2300   -8.9600
            19  C2b C    14.4200   -9.6600
            20  C2b C    15.8200   -9.6600
            21  C1b C    17.0100   -8.9600
            22  C1b C    18.2000   -9.6600
            23  C1b C    19.3900   -8.9600
            24  C6a C    20.5800   -9.6600
            25  O6a O    21.7700   -8.9600 #-
            26  O6a O    20.5800  -11.0600
            27  Z   Ca   24.5700   -9.1000 #2+
            28  O0  O    25.9000  -11.2000
            29  O0  O    25.9000  -12.8100
            30  C1y C    12.0400   -9.6600
            31  C1y C    10.5000   -9.1700
            32  C1x C     8.5400   -9.8000
            33  C1x C     8.5400  -11.2000
            34  C1y C     9.8700  -10.4300
            35  C1y C    12.0400  -10.9900
            36  N1b N    13.2300  -12.0400
            37  S4a S    14.4200  -11.3400
            38  C8y C    15.6100  -12.0400
            39  C8x C    15.6100  -13.4400
            40  C8x C    16.8700  -14.1400
            41  C8x C    18.0600  -13.4400
            42  C8x C    18.0600  -12.0400
            43  C8x C    16.8700  -11.3400
            44  O3c O    15.4700  -10.3600
            45  O3c O    13.4400  -10.2200
            46  C1x C     9.9400   -7.6300
            47  C1b C    13.2300   -8.9600
            48  C2b C    14.4200   -9.6600
            49  C2b C    15.8200   -9.6600
            50  C1b C    17.0100   -8.9600
            51  C1b C    18.2000   -9.6600
            52  C1b C    19.3900   -8.9600
            53  C6a C    20.5800   -9.6600
            54  O6a O    21.7700   -8.9600 #-
            55  O6a O    20.5800  -11.0600
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   5 1
            9     6   8 1 #Up
            10    8   9 1
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    9  16 2
            19    9  17 2
            20   18  19 1
            21    1  18 1 #Down
            22   19  20 2
            23   21  22 1
            24   21  20 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   30  35 1
            35   31  46 1
            36   46  34 1
            37   35  36 1 #Up
            38   36  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1
            46   37  44 2
            47   37  45 2
            48   47  48 1
            49   30  47 1 #Down
            50   48  49 2
            51   50  51 1
            52   50  49 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   53  55 2
BRACKET     1     7.9800  -14.4900    7.9800   -6.9300
            1    22.7500   -6.9300   22.7500  -14.4900
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10  11  12  13  14  15  16  17  18  19
            1    7   8   9  20  21  22  23  24  25  26  27  28
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56  57  58  59
///
ENTRY       D09825                      Drug
NAME        Trostin (JAN)
EFFICACY    Hemostatic
DBLINKS     PubChem: 124490564
///
ENTRY       D09826                      Drug
NAME        Neo proserine (JAN);
            Neoproserine
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 124490565
///
ENTRY       D09828                      Drug
NAME        Bisbutytiamine (JAN)
FORMULA     C32H46N8O6S2
EXACT_MASS  702.2982
MOL_WEIGHT  702.8876
EFFICACY    Supplement (vitamin B1)
COMMENT     Vitamin B1 derivative
DBLINKS     CAS: 18481-23-7
            PubChem: 124490567
            LigandBox: D09828
ATOM        48
            1   N5x N     8.4700  -27.0200
            2   C8y C     8.4700  -28.4200
            3   N5x N     9.6824  -29.1200
            4   C8x C    10.8949  -28.4200
            5   C8y C    10.8949  -27.0200
            6   C8y C     9.6824  -26.3200
            7   C1b C    12.1260  -26.3090
            8   N1c N    13.3312  -27.0047
            9   C1a C     7.2576  -29.1200
            10  N1a N     9.6824  -24.9202
            11  C4a C    14.5135  -26.3219
            12  C2c C    13.3316  -28.4196
            13  O4a O    15.7075  -27.0112
            14  C2c C    14.5205  -29.1059
            15  C1a C    12.0957  -29.1339
            16  S3a S    15.7038  -28.4224
            17  S3a S    16.8973  -29.1114
            18  C1b C    14.5210  -30.5197
            19  C2c C    18.0855  -28.4253
            20  C2c C    19.2765  -29.1129
            21  C1b C    18.0854  -27.0202
            22  C1a C    20.4659  -28.4260
            23  N1c N    19.2768  -30.5197
            24  C1b C    15.7103  -31.2061
            25  C1b C    20.4692  -31.2082
            26  C4a C    18.0444  -31.2317
            27  O4a O    16.8386  -30.5358
            28  C8y C    21.6546  -30.5237
            29  C8y C    22.8469  -31.2122
            30  N5x N    24.0594  -30.5122
            31  C8y C    24.0594  -29.1122
            32  N5x N    22.8671  -28.4237
            33  C8x C    21.6546  -29.1237
            34  N1a N    22.8470  -32.6197
            35  C1a C    25.2838  -28.4052
            36  O7a O    15.7103  -32.6061
            37  C7a C    16.9056  -33.2966
            38  C1b C    18.1332  -32.5877
            39  C1b C    19.3571  -33.2939
            40  C1a C    20.5820  -32.5858
            41  O6a O    16.9749  -34.7196
            42  C1b C    16.8540  -26.3090
            43  O7a O    16.8540  -24.9090
            44  C7a C    15.6583  -24.2188
            45  C1b C    14.4618  -24.9098
            46  O6a O    15.6581  -22.8202
            47  C1b C    13.2749  -24.2247
            48  C1a C    12.0835  -24.9129
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    6  10 1
            11    8  11 1
            12    8  12 1
            13   11  13 2
            14   12  14 2
            15   12  15 1
            16   14  16 1
            17   16  17 1
            18   14  18 1
            19   17  19 1
            20   19  20 2
            21   19  21 1
            22   20  22 1
            23   20  23 1
            24   18  24 1
            25   23  25 1
            26   23  26 1
            27   26  27 2
            28   25  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   28  33 1
            35   29  34 1
            36   31  35 1
            37   24  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   37  41 2
            43   21  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   44  46 2
            48   45  47 1
            49   47  48 1
///
ENTRY       D09829                      Drug
NAME        Pifonakin (INN);
            Pifonakin (genetical recombination) (JAN)
SEQUENCE    SAPFSFLSNV KYNFMRIIKY EFILNDALNQ SIIRADDQYL TAAALHNLDE AVKFDMGAYK
            SSKDDAKITV ILRISKTQLY VTAQDEDQPV LLKEMPEIPK TITGSETNLL FFWETHGTKN
            YFTSVAHPNL FIATKQDYWV SLAGGPPSIT DFQILENQA
  TYPE      Peptide
EFFICACY    Interleukin 1 alpha agonist
COMMENT     interleukin 1, alpha (IL1A) [HSA:3552] [KO:K04383] analog
DBLINKS     CAS: 112721-39-8
            PubChem: 124490568
///
ENTRY       D09830                      Drug
NAME        Fasoracetam hydrate (JAN)
FORMULA     C10H16N2O2. H2O
EXACT_MASS  214.1317
MOL_WEIGHT  214.2615
CLASS       Neuropsychiatric agent
             DG01969  Racetam derivative, nootropic
EFFICACY    Nootropic
DBLINKS     PubChem: 124490569
            LigandBox: D09830
ATOM        15
            1   O0  O    21.1448  -22.1058
            2   C1x C    19.8800  -20.1600
            3   C1x C    19.8800  -18.7600
            4   C1x C    18.6900  -18.0600
            5   C1x C    17.4300  -18.7600
            6   N1y N    17.4300  -20.1600
            7   C1x C    18.6900  -20.8600
            8   C5a C    16.2400  -20.8600
            9   C1y C    15.0500  -20.1600
            10  N1x N    15.5082  -18.8297
            11  C5x C    14.3828  -17.9264
            12  C1x C    13.1908  -18.8418
            13  C1x C    13.6713  -20.1418
            14  O5x O    14.3310  -16.5477
            15  O5a O    16.2400  -22.2600
BOND        15
            1     6   8 1
            2     9   8 1 #Up
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     5   6 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11   13   9 1
            12    6   7 1
            13   11  14 2
            14    7   2 1
            15    8  15 2
///
ENTRY       D09831            Mixture   Drug
NAME        Phenovalin (JAN)
COMPONENT   Acetylphenolphthalein, Isovalerylphenolphthalein
EFFICACY    Laxative
COMMENT     equivalent mixture of acetylphenolphthalein and isovavalerylphenolphthalein
DBLINKS     PubChem: 124490570
///
ENTRY       D09832                      Drug
NAME        Monosodium fumarate (JAN)
FORMULA     C4H3O4. Na
EXACT_MASS  137.9929
MOL_WEIGHT  138.054
EFFICACY    Pharmaceutic aid (acidulant)
DBLINKS     CAS: 5873-57-4
            PubChem: 124490571
            ChEBI: 115087
            LigandBox: D09832
ATOM        9
            1   C6a C    25.9700  -28.5600
            2   C2b C    27.1600  -29.2600
            3   O6a O    24.7100  -29.2600
            4   O6a O    25.9700  -27.1600
            5   C2b C    28.3500  -28.5600
            6   C6a C    29.6100  -29.2600
            7   O6a O    30.8000  -28.5600 #-
            8   O6a O    29.6100  -30.6600
            9   Z   Na   32.4100  -28.5600 #+
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       D09833                      Drug
NAME        Levosemotiadil fumarate (JAN)
EFFICACY    Antiarrhythmic, Vasodilator, Calcium channel blocker, Sodium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     PubChem: 124490572
///
ENTRY       D09834                      Drug
NAME        Levormeloxifene fumarate (JAN)
FORMULA     C30H35NO3. C4H4O4
EXACT_MASS  573.2727
MOL_WEIGHT  573.676
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Clomifene, tamoxifen derivative
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 199583-01-2
            PubChem: 124490573
            LigandBox: D09834
ATOM        42
            1   C6a C    29.3710  -22.5666
            2   C2b C    30.5816  -23.2656
            3   O6a O    28.1605  -23.2656
            4   C2b C    31.7752  -22.5762
            5   C6a C    32.9607  -23.2607
            6   O6a O    34.1501  -22.5737
            7   O6a O    29.3710  -21.1688
            8   O6a O    32.9609  -24.6632
            9   C8y C    16.8700  -22.5400
            10  C8x C    16.8700  -23.9400
            11  C8x C    18.0600  -24.6400
            12  C8y C    19.3200  -23.9400
            13  C8x C    19.3200  -22.5400
            14  C8x C    18.0600  -21.8400
            15  O2a O    20.5100  -24.7100
            16  C1b C    21.7700  -24.0100
            17  C1b C    22.9600  -24.6400
            18  N1y N    24.1500  -23.9400
            19  C1x C    25.4644  -24.4065
            20  C1x C    26.2758  -23.2443
            21  C1x C    25.4032  -22.1630
            22  C1x C    24.1268  -22.6084
            23  C1y C    15.6800  -21.8400
            24  C1y C    15.6800  -20.4400
            25  C1z C    14.4200  -19.7400
            26  O2x O    13.2300  -20.4400
            27  C8y C    13.2300  -21.8400
            28  C8y C    14.4200  -22.5400
            29  C8x C    11.9700  -22.5400
            30  C8y C    11.9700  -23.9400
            31  C8x C    13.2300  -24.6400
            32  C8x C    14.4200  -23.9400
            33  O2a O    10.7800  -24.6400
            34  C1a C     9.5900  -23.9400
            35  C8y C    16.8700  -19.7400
            36  C8x C    18.0600  -20.4400
            37  C8x C    19.3200  -19.7400
            38  C8x C    19.3200  -18.3400
            39  C8x C    18.1300  -17.6400
            40  C8x C    16.8700  -18.3400
            41  C1a C    13.4400  -18.7600
            42  C1a C    15.4000  -18.7600
BOND        45
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     4   5 1
            5     5   6 1
            6     1   7 2
            7     5   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   18  22 1
            23   23   9 1 #Down
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   28  32 2
            35   30  33 1
            36   33  34 1
            37   24  35 1 #Up
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   25  41 1
            45   25  42 1
///
ENTRY       D09835                      Drug
NAME        Zanapezil fumarate (JAN)
FORMULA     C25H32N2O. C4H4O4
EXACT_MASS  492.2624
MOL_WEIGHT  492.6065
EFFICACY    Nootropic, Acetylcholinesterase inhibitor
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 142852-51-5
            PubChem: 124490574
            LigandBox: D09835
ATOM        36
            1   C8x C    19.5300  -22.4700
            2   C8x C    19.5300  -21.0700
            3   C8x C    18.3400  -20.3700
            4   C8y C    17.0800  -21.0700
            5   C8x C    17.0800  -22.4700
            6   C8x C    18.3400  -23.1700
            7   C1b C    15.8900  -20.3700
            8   N1y N    14.7000  -21.0700
            9   C1x C    13.5100  -20.3700
            10  C1x C    12.2500  -21.0700
            11  C1y C    12.2500  -22.4700
            12  C1x C    13.4400  -23.1700
            13  C1x C    14.7000  -22.4700
            14  C1b C    11.0600  -23.1700
            15  C1b C     9.8700  -22.4700
            16  C5a C     8.6800  -23.1700
            17  C8y C     7.4900  -22.4700
            18  O5a O     8.6800  -24.5700
            19  C8x C     7.4900  -21.0700
            20  C8x C     6.2300  -20.3700
            21  C8y C     5.0400  -21.0700
            22  C8y C     5.0400  -22.4700
            23  C8x C     6.2300  -23.1700
            24  N1x N     3.9200  -23.3800
            25  C1x C     2.5900  -23.0300
            26  C1x C     1.9600  -21.7700
            27  C1x C     2.5900  -20.5100
            28  C1x C     3.9200  -20.2300
            29  C6a C    23.8000  -22.2600
            30  C2b C    25.0600  -22.9600
            31  O6a O    22.6100  -22.9600
            32  C2b C    26.2500  -22.3300
            33  C6a C    27.4400  -22.9600
            34  O6a O    28.6300  -22.3300
            35  O6a O    27.4400  -24.4300
            36  O6a O    23.8000  -20.8600
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   25  26 1
            27   26  27 1
            28   24  25 1
            29   21  28 1
            30   22  24 1
            31   27  28 1
            32   29  30 1
            33   29  31 1
            34   30  32 2
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   29  36 2
///
ENTRY       D09836                      Drug
NAME        Plusonermin (JAN)
EFFICACY    Antineoplastic
DBLINKS     PubChem: 124490575
///
ENTRY       D09837                      Drug
NAME        Penaprazole sodium hydrate (JAN)
FORMULA     C18H18N3O2S. 2H2O. Na
EXACT_MASS  399.1229
MOL_WEIGHT  399.4397
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
EFFICACY    Anti-ulcerative, Proton pump inhibitor
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     PubChem: 124490576
            LigandBox: D09837
ATOM        27
            1   Z   Na   16.3100  -25.4100 #+
            2   O0  O    26.1100  -25.8300
            3   C8x C    13.0900  -27.0900
            4   C8x C    13.0900  -28.4900
            5   C8x C    14.2800  -29.1900
            6   C8y C    15.5400  -28.4900
            7   C8y C    15.5400  -27.0900
            8   C8x C    14.2800  -26.3900
            9   N5x N    16.8700  -28.9100
            10  C8y C    17.6400  -27.7900
            11  N4x N    16.8700  -26.6700 #-
            12  S4a S    19.0400  -27.7900
            13  C1y C    19.7400  -28.9800
            14  O3c O    19.7400  -26.6000
            15  C1x C    18.8300  -30.0300
            16  C8y C    21.1400  -28.9800
            17  C8y C    21.9800  -30.1000
            18  C1x C    19.1100  -31.3600
            19  C1x C    21.6300  -31.5000
            20  C1x C    20.3000  -32.0600
            21  C8y C    23.3699  -29.9325
            22  C8x C    23.9199  -28.6451
            23  C8x C    23.0799  -27.5251
            24  N5x N    21.6899  -27.6925
            25  O2a O    24.2269  -31.0748
            26  C1a C    25.6094  -31.0481
            27  O0  O    26.1100  -25.8300
BOND        27
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 2
            9    10  11 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   16  17 2
            15   15  18 1
            16   17  19 1
            17   13  16 1
            18   18  20 1
            19   15  13 1
            20   19  20 1
            21   17  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   16  24 1
            26   21  25 1
            27   25  26 1
BRACKET     1    24.2200  -26.3900   24.2200  -25.2700
            1    26.4600  -25.2700   26.4600  -26.3900
            1  2
  ORIGINAL  1    2
  REPEAT    1   27
///
ENTRY       D09838                      Drug
NAME        Broizine (JAN);
            Tagorizine
FORMULA     C30H36N4O
EXACT_MASS  468.2889
MOL_WEIGHT  468.633
EFFICACY    Antihistaminic, Vasodilator
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     PubChem: 124490577
ATOM        35
            1   C8x C    17.8500  -23.8000
            2   C8x C    17.8500  -25.2000
            3   C8x C    19.0624  -25.9000
            4   C8x C    20.2749  -25.2000
            5   C8y C    20.2749  -23.8000
            6   C8x C    19.0624  -23.1000
            7   C1c C    21.5060  -23.0890
            8   C8y C    22.7112  -23.7847
            9   C8x C    22.7116  -25.1996
            10  C8x C    23.9242  -25.8993
            11  C8x C    25.1365  -25.1989
            12  C8x C    25.1360  -23.7839
            13  C8x C    23.9234  -23.0843
            14  N1y N    21.5057  -21.7001
            15  C1x C    22.7062  -21.0066
            16  C1x C    22.7059  -19.6066
            17  N1y N    21.4933  -18.9069
            18  C1x C    20.2928  -19.6004
            19  C1x C    20.2931  -21.0004
            20  C1b C    21.4929  -17.5000
            21  C1b C    22.7030  -16.8010
            22  C1b C    23.8978  -17.4906
            23  C1b C    25.0852  -16.8048
            24  N1b N    26.2767  -17.4925
            25  C5a C    27.4657  -16.8057
            26  C2b C    28.6564  -17.4930
            27  O5a O    27.4656  -15.4002
            28  C2b C    29.8459  -16.8060
            29  C8y C    31.0364  -17.4932
            30  C8x C    31.0366  -18.8997
            31  N5x N    32.2492  -19.5995
            32  C8y C    33.4615  -18.8993
            33  C8x C    33.4612  -17.4927
            34  C8x C    32.2487  -16.7929
            35  C1a C    34.6732  -19.5986
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
///
ENTRY       D09839                      Drug
NAME        Beperminogene perplasmid (JAN/INN)
EFFICACY    Antiparkinsonian, Angiogenesis inducing agent
COMMENT     Gene therapy product
            Naked plasmid encoding human HGF gene [HSA:3082]
            Treatment of ischemic disease
DBLINKS     CAS: 627861-07-8
            PubChem: 124490578
///
ENTRY       D09840                      Drug
NAME        Olamufloxacin mesilate (JAN)
FORMULA     C20H23FN4O3. CH4SO3
EXACT_MASS  482.1635
MOL_WEIGHT  482.5257
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     PubChem: 124490579
            LigandBox: D09840
ATOM        33
            1   C8y C    22.8900   -7.2100
            2   C8y C    22.8900   -5.8100
            3   C8y C    24.0800   -5.1100
            4   C8y C    25.3400   -5.8100
            5   C8y C    25.3400   -7.2100
            6   C8y C    24.0800   -7.9100
            7   C8y C    26.5300   -5.1100
            8   C8y C    27.7200   -5.8100
            9   C8x C    27.7200   -7.2100
            10  N4y N    26.5300   -7.9100
            11  C1a C    24.0800   -9.3800
            12  C1y C    26.5300   -9.3800
            13  N1a N    24.0800   -3.7100
            14  O5x O    26.5300   -3.7100
            15  X   F    21.7000   -5.1100
            16  C6a C    28.9100   -5.1100
            17  O6a O    30.1000   -5.8100
            18  O6a O    28.9100   -3.7100
            19  N1y N    21.7000   -7.9100
            20  C1x C    21.7000   -9.3800
            21  C1z C    20.3700   -9.8000
            22  C1y C    19.5300   -8.6100
            23  C1x C    20.3700   -7.4900
            24  C1x C    25.8300  -10.5700
            25  C1x C    27.2300  -10.5700
            26  N1a N    18.1300   -8.6100
            27  C1x C    19.3200  -10.7100
            28  C1x C    20.5800  -11.2000
            29  C1a C    33.3200   -7.9100
            30  S4a S    34.7200   -7.9100
            31  O1d O    36.1900   -7.9100
            32  O1d O    34.7200   -6.4400
            33  O1d O    34.7200   -9.3100
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13   10  12 1
            14    3  13 1
            15    7  14 2
            16    2  15 1
            17    8  16 1
            18   16  17 1
            19   16  18 2
            20    1  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   19  23 1
            26   24  25 1
            27   25  12 1
            28   24  12 1
            29   22  26 1 #Down
            30   27  28 1
            31   28  21 1
            32   21  27 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   30  33 2
///
ENTRY       D09841                      Drug
NAME        Patomostat mesilate (JAN);
            Patamostat mesilate;
            E-3123
FORMULA     C20H20N4O4S. CH4SO3
EXACT_MASS  508.1086
MOL_WEIGHT  508.5679
EFFICACY    Protectant (pancreatic exocrine cell), Trypsin inhibitor
DBLINKS     PubChem: 124490580
            LigandBox: D09841
ATOM        34
            1   C8y C    20.7200  -10.5000
            2   C8x C    20.7200   -9.1000
            3   C8x C    19.5300   -8.4000
            4   C8y C    18.2700   -9.1000
            5   C8x C    18.2700  -10.5000
            6   C8x C    19.5300  -11.2000
            7   S2a S    21.9100  -11.2000
            8   O7a O    17.0800   -8.4000
            9   C1b C    23.1000  -10.5000
            10  C1b C    24.2900  -11.2000
            11  C7a C    15.8200   -9.1000
            12  C8y C    14.6300   -8.4000
            13  O6a O    15.8200  -10.5000
            14  C8x C    14.6300   -7.0000
            15  C8x C    13.4400   -6.3000
            16  C8y C    12.1800   -7.0000
            17  C8x C    12.1800   -8.4000
            18  C8x C    13.3700   -9.1000
            19  N1b N    10.9900   -6.3000
            20  C2c C     9.7300   -6.9300
            21  N2a N     8.5400   -6.2300
            22  N1a N     9.7300   -8.3300
            23  N1y N    25.4800  -10.5000
            24  C5x C    25.4800   -9.1000
            25  C1x C    26.8100   -8.6800
            26  C1x C    27.6500   -9.8000
            27  C5x C    26.8100  -10.9200
            28  O5x O    27.2300  -12.2500
            29  O5x O    24.3600   -8.3300
            30  C1a C     8.9600  -12.3200
            31  S4a S    10.3600  -12.3200
            32  O1d O    11.7600  -12.3200
            33  O1d O    10.3600  -10.9200
            34  O1d O    10.3600  -13.7200
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11    8  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 2
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   20  22 1
            24   10  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  27 1
            30   27  28 2
            31   24  29 2
            32   30  31 1
            33   31  32 1
            34   31  33 2
            35   31  34 2
///
ENTRY       D09842                      Drug
NAME        dl-Methylephedrine saccharinate (JAN)
FORMULA     C7H5NO3S. C11H17NO
EXACT_MASS  362.13
MOL_WEIGHT  362.4433
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
REMARK      Chemical structure group: DG01229
            Product (DG01229): D02109<JP>
EFFICACY    Bronchodilator, Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
            ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
INTERACTION  
DBLINKS     PubChem: 124490581
            LigandBox: D09842
ATOM        25
            1   C8y C    24.4300  -22.3300
            2   C8y C    24.4300  -23.7300
            3   S2x S    25.7600  -24.2200
            4   N1x N    26.6000  -23.0300
            5   C5x C    25.7600  -21.9100
            6   C8x C    21.9800  -23.7300
            7   C8x C    23.2400  -24.4300
            8   C8x C    23.2400  -21.6300
            9   C8x C    21.9800  -22.3300
            10  O5x O    26.1100  -20.5800
            11  O3c O    24.8500  -25.2700
            12  O3c O    27.0900  -24.6400
            13  C8x C    11.5500  -22.5400
            14  C8x C    11.5500  -23.9400
            15  C8x C    12.7624  -24.6400
            16  C8x C    13.9749  -23.9400
            17  C8y C    13.9749  -22.5400
            18  C8x C    12.7624  -21.8400
            19  C1c C    15.2060  -21.8290
            20  C1c C    16.4112  -22.5247
            21  O1a O    15.2057  -20.4401
            22  N1c N    17.5935  -21.8419
            23  C1a C    16.4116  -23.9396
            24  C1a C    18.7875  -22.5312
            25  C1a C    17.5935  -20.4402
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     6   7 2
            5     7   2 1
            6     1   8 1
            7     8   9 2
            8     9   6 1
            9     4   5 1
            10    5  10 2
            11    5   1 1
            12    3  11 2
            13    3  12 2
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17  19 1
            21   19  20 1
            22   19  21 1
            23   20  22 1
            24   20  23 1
            25   22  24 1
            26   22  25 1
///
ENTRY       D09843                      Drug
NAME        Beradilol monoethyl maleate (JAN);
            TZC-5665
FORMULA     C25H30ClN5O3. C6H8O4
EXACT_MASS  627.246
MOL_WEIGHT  628.1157
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
EFFICACY    Vasodilator, beta-Adrenergic receptor antagonist, Phosphodiesterase inhibitor
COMMENT     Pyridazinone derivative
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
            ADRB [HSA:153 154 155] [KO:K04141 K04142 K04143]
INTERACTION  
DBLINKS     CAS: 114856-47-2
            PubChem: 124490582
            LigandBox: D09843
ATOM        44
            1   C5x C    15.4700  -21.7000
            2   C1x C    15.4700  -20.3000
            3   C1y C    16.6600  -19.6000
            4   C2y C    17.8500  -20.3000
            5   N2x N    17.8500  -21.7000
            6   N1x N    16.6600  -22.4000
            7   C8y C    19.1100  -19.6000
            8   C8x C    19.1100  -18.2000
            9   C8x C    20.3000  -17.5000
            10  C8y C    21.5600  -18.2000
            11  C8x C    21.5600  -19.6000
            12  C8x C    20.3000  -20.3000
            13  N1b N    22.7500  -17.5000
            14  C1b C    23.9400  -18.2000
            15  C1d C    25.1300  -17.5000
            16  N1b N    26.3200  -18.2000
            17  C1a C    25.8300  -16.3100
            18  C1a C    24.4300  -16.3100
            19  C1b C    27.5100  -17.5000
            20  C1c C    28.7000  -18.2000
            21  C1b C    29.8900  -17.5000
            22  O1a O    28.7000  -19.6000
            23  O2a O    31.0800  -18.2000
            24  C8y C    32.2700  -17.5000
            25  C8y C    32.2700  -16.1000
            26  C8x C    33.4600  -15.4000
            27  C8x C    34.7200  -16.1000
            28  C8y C    34.7200  -17.5000
            29  C8x C    33.4600  -18.2000
            30  C3b C    31.0100  -15.4000
            31  X   Cl   35.9100  -18.2000
            32  C1a C    16.6600  -18.2000
            33  O5x O    14.2800  -22.4000
            34  N3a N    29.8200  -14.7000
            35  C2b C    37.3800  -20.7900
            36  C2b C    39.0600  -20.7900
            37  C6a C    39.7600  -21.9800
            38  C7a C    36.6800  -21.9800
            39  O7a O    35.2800  -21.9800
            40  O6a O    37.3800  -23.1700
            41  O6a O    41.1600  -21.9800
            42  O6a O    39.0600  -23.1700
            43  C1b C    34.5800  -20.7900
            44  C1a C    33.1800  -20.7900
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 1
            24   21  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   25  30 1
            33   28  31 1
            34    3  32 1
            35    1  33 2
            36   30  34 3
            37   35  36 2
            38   36  37 1
            39   35  38 1
            40   38  39 1
            41   38  40 2
            42   37  41 2
            43   37  42 1
            44   39  43 1
            45   43  44 1
///
ENTRY       D09844                      Drug
NAME        Mobenakin (genetical recombination) (JAN)
SEQUENCE    APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE ESNDKIPVAL
            GLKEKNLYLS SVLKDDKPTL QLESVDPKNY PKKKMEKRFV FNKIEINNKL EFESAQFPNW
            YISTSQAENM PVFLGGTKGG QDITDFTMQF VSS
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     interleukin 1 beta (IL1B) [HSA:3553] [KO:K04519] analog
DBLINKS     PubChem: 124490583
///
ENTRY       D09845                      Drug
NAME        Montirelin hydrate (JAN)
FORMULA     C17H24N6O4S. 4H2O
EXACT_MASS  480.2002
MOL_WEIGHT  480.5364
REMARK      Chemical structure group: DG01347
EFFICACY    Thyrotropin-releasing hormone receptor agonist
COMMENT     Thyrotropin-releasing hormone
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     PubChem: 124490584
            LigandBox: D09845
ATOM        32
            1   C8y C    30.1700  -27.5100
            2   C8x C    31.5700  -27.5100
            3   N5x N    31.9900  -26.1800
            4   C8x C    30.8700  -25.3400
            5   N4x N    29.7500  -26.1800
            6   C1x C    33.1800  -28.2800
            7   C1x C    33.6700  -29.6100
            8   C1y C    32.4800  -30.4500
            9   N1y N    31.3600  -29.6100
            10  C1x C    31.7800  -28.2800
            11  C5a C    30.1700  -30.3100
            12  C1c C    28.9800  -29.6100
            13  N1b N    27.7200  -30.3100
            14  C5a C    26.5300  -29.6100
            15  C1y C    25.3400  -30.3100
            16  N1x N    24.0800  -29.6100
            17  C5x C    22.8900  -30.3100
            18  C1y C    22.8900  -31.7100
            19  S2x S    24.0800  -32.4100
            20  C1x C    25.3400  -31.7100
            21  O5a O    26.5300  -28.2100
            22  C1b C    28.9800  -28.2100
            23  C5a C    32.4800  -31.8500
            24  O5a O    31.2900  -32.5500
            25  N1a N    33.7400  -32.5500
            26  O5a O    30.1700  -31.7100
            27  O5x O    21.7000  -29.6100
            28  C1a C    21.7000  -32.4100
            29  O0  O    25.2700  -25.4100
            30  O0  O    25.2700  -25.4100
            31  O0  O    25.2700  -25.4100
            32  O0  O    25.2700  -25.4100
BOND        30
            1    13  14 1
            2     3   4 2
            3    15  14 1 #Down
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  15 1
            15   10   6 1
            16   14  21 2
            17    5   1 1
            18   12  22 1 #Up
            19   22   1 1
            20    9  11 1
            21    8  23 1 #Up
            22   23  24 2
            23   11  12 1
            24   23  25 1
            25    1   2 2
            26   11  26 2
            27   12  13 1
            28   17  27 2
            29    2   3 1
            30   18  28 1 #Down
BRACKET     1    23.5200  -25.9700   23.5200  -24.8500
            1    25.7600  -24.8500   25.7600  -25.9700
            1  4
  ORIGINAL  1   29
  REPEAT    1   30  31  32
///
ENTRY       D09846                      Drug
NAME        Montease (JAN)
EFFICACY    Anti-inflammatory
DBLINKS     PubChem: 124490585
///
ENTRY       D09847                      Drug
NAME        Metildigoxin (INN);
            Medigoxin (BAN)
FORMULA     C42H66O14
EXACT_MASS  794.4453
MOL_WEIGHT  794.965
CLASS       Cardiovascular agent
             DG01703  Cardiotonic
              DG01698  Cardiac glycoside
               DG01697  Digitalis cardiac glycoside
             DG01653  Antiarrhythmics
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: C01AA08
            Chemical structure group: DG00191
            Product (DG00191): D02587<JP>
EFFICACY    Cardiotonic
COMMENT     Digitalis glycoside
TARGET      ATP1A [HSA:476 477 478 480] [KO:K01539]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 30685-43-9
            PubChem: 124490586
            LigandBox: D09847
ATOM        56
            1   C1y C    13.8710  -21.6472
            2   C1y C    13.8710  -23.0484
            3   C1x C    15.0620  -23.7489
            4   C1y C    16.3230  -23.0484
            5   O2x O    16.3230  -21.6472
            6   C1y C    15.0620  -20.9467
            7   O2a O    17.5139  -23.7489
            8   C1y C    18.7049  -23.0484
            9   C1y C    19.8958  -23.7489
            10  O2x O    21.1568  -23.0484
            11  C1y C    21.1568  -21.6472
            12  C1x C    19.9659  -20.9467
            13  C1y C    18.7049  -21.6472
            14  O2a O    22.3478  -20.9467
            15  C1y C    23.5387  -21.6472
            16  C1y C    23.5387  -23.0484
            17  C1x C    24.7997  -23.7489
            18  C1y C    25.9907  -23.0484
            19  O2x O    25.9907  -21.6472
            20  C1y C    24.7997  -20.9467
            21  O2a O    27.1816  -23.7489
            22  C1y C    28.3726  -23.0484
            23  C1x C    29.5635  -23.7489
            24  C1y C    30.8245  -23.0484
            25  C1z C    30.8245  -21.6472
            26  C1x C    29.6336  -20.9467
            27  C1x C    28.3726  -21.6472
            28  C1x C    32.0155  -23.7489
            29  C1x C    33.2064  -23.0484
            30  C1y C    33.2064  -21.6472
            31  C1y C    32.0155  -20.9467
            32  C1z C    34.4674  -20.9467
            33  C1z C    34.4674  -19.5456
            34  C1y C    33.2064  -18.8450
            35  C1x C    32.0155  -19.5456
            36  O1a O    12.6801  -23.7489
            37  O2a O    12.6801  -20.9467
            38  C1a C    11.4891  -21.6472
            39  C1a C    15.0620  -19.5456
            40  O1a O    17.5139  -20.9467
            41  C1a C    24.7997  -19.5456
            42  C1a C    30.8245  -20.2461
            43  O1a O    33.2064  -17.4439
            44  O1a O    34.4674  -22.3478
            45  C1a C    34.4674  -18.1444
            46  C1a C    19.8958  -25.1500
            47  O1a O    22.3478  -23.7489
            48  C1x C    36.8923  -20.9467
            49  C1x C    36.8923  -19.5456
            50  C1y C    35.6799  -18.8456
            51  C2y C    35.6797  -17.4301
            52  C2x C    36.8254  -16.5973
            53  C7x C    36.3873  -15.2502
            54  O7x O    34.9708  -15.2506
            55  C1x C    34.5335  -16.5978
            56  O6a O    37.2096  -14.1178
BOND        63
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1 #Down
            16   15  14 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1 #Up
            24   22  21 1 #Up
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   25  31 1
            36   30  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   31  35 1
            41    2  36 1 #Down
            42    1  37 1 #Down
            43   37  38 1
            44    6  39 1 #Up
            45   13  40 1 #Up
            46   20  41 1 #Up
            47   25  42 1 #Up
            48   34  43 1 #Up
            49   32  44 1 #Up
            50   33  45 1 #Up
            51    9  46 1 #Down
            52   16  47 1 #Down
            53   32  48 1
            54   48  49 1
            55   49  50 1
            56   33  50 1
            57   50  51 1 #Up
            58   51  52 2
            59   52  53 1
            60   53  54 1
            61   54  55 1
            62   51  55 1
            63   53  56 2
///
ENTRY       D09848            Mixture   Drug
NAME        Pioglitazone hydrochloride and glimepiride tablets (JP18);
            Pioglitazone and glimepiride;
            Duetact;
            Sonias (TN)
COMPONENT   (Pioglitazone hydrochloride [DR:D00945] | Pioglitazone [DR:D08378]), Glimepiride [DR:D00593]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 3969
            ATC code: A10BD06
            Product: D09848<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Pioglitazone is primarily metabolized by CYP2C8.
            Glimepiride is primarily metabolized by CYP2C9.
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 124490587
///
ENTRY       D09849                      Drug
NAME        Ritipenem acoxil hydrate (JAN)
FORMULA     C13H16N2O8S. H2O
EXACT_MASS  378.0733
MOL_WEIGHT  378.355
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      Same as: C14295
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, carbapenem
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 124490588
            LigandBox: D09849
ATOM        25
            1   C1y C    22.4700  -28.0000
            2   C5x C    22.4700  -29.4000
            3   C1y C    23.8700  -28.0000
            4   N1y N    23.8700  -29.4000
            5   C2y C    25.2000  -29.8200
            6   C2y C    26.0400  -28.7000
            7   S2x S    25.2000  -27.5800
            8   C1c C    21.2800  -27.3000
            9   C1a C    20.0200  -28.0000
            10  C7a C    25.6200  -31.1500
            11  O7a O    26.9500  -31.4300
            12  O6a O    24.5700  -32.2000
            13  O5x O    21.4900  -30.3800
            14  O1a O    21.2800  -25.9000
            15  C1b C    28.2100  -30.7300
            16  O7a O    29.4000  -31.4300
            17  C7a C    30.6600  -30.7300
            18  C1a C    31.8500  -31.4300
            19  O6a O    30.6600  -29.3300
            20  C1b C    27.4400  -28.7000
            21  O7a O    27.7900  -27.3700
            22  C7a C    29.1200  -26.9500
            23  N1a N    29.4700  -25.6200
            24  O6a O    30.1000  -27.9300
            25  O0  O    35.4200  -29.0500
BOND        25
            1     8   9 1
            2     1   2 1
            3     5  10 1
            4     2   4 1
            5    10  11 1
            6     3   1 1
            7    10  12 2
            8     3   4 1
            9     2  13 2
            10    4   5 1
            11    8  14 1 #Up
            12    5   6 2
            13    6   7 1
            14    7   3 1
            15    1   8 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21    6  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
///
ENTRY       D09850                      Drug
NAME        Linazolast (JAN)
FORMULA     C35H40N2O6
EXACT_MASS  584.2886
MOL_WEIGHT  584.7019
EFFICACY    Anti-inflammatory, Arachidonate 5-lipoxygenase inhibitor
TARGET      ALOX5 [HSA:240] [KO:K00461]
DBLINKS     CAS: 110501-66-1
            PubChem: 124490589
ATOM        43
            1   C1x C     8.9600  -13.3000
            2   C1y C     8.9600  -14.7000
            3   C1x C    10.1724  -15.4000
            4   C1x C    11.3849  -14.7000
            5   N1y N    11.3849  -13.3000
            6   C1x C    10.1724  -12.6000
            7   O2a O     7.7476  -15.4000
            8   C1b C    12.6160  -12.5890
            9   C1c C     6.5521  -14.7096
            10  C8y C     5.3647  -15.3951
            11  C8y C     6.5520  -13.3003
            12  C8x C     7.7853  -12.5878
            13  C8x C     7.7850  -11.1878
            14  C8x C     6.5724  -10.4881
            15  C8x C     5.3391  -11.2006
            16  C8x C     5.3394  -12.6006
            17  C8x C     4.1735  -14.7071
            18  C8x C     2.9610  -15.4069
            19  C8x C     2.9608  -16.8069
            20  C8x C     4.1520  -17.4949
            21  C8x C     5.3645  -16.7951
            22  C1b C    13.8212  -13.2847
            23  N1b N    15.0035  -12.6019
            24  C5a C    16.1975  -13.2912
            25  C2b C    17.3854  -12.6052
            26  O5a O    16.1977  -14.6997
            27  C2b C    18.5765  -13.2929
            28  C2b C    19.7659  -12.6061
            29  C2b C    20.9562  -13.2934
            30  C8y C    22.1461  -12.6063
            31  C8x C    23.3362  -13.2935
            32  C8x C    24.5486  -12.5935
            33  C8y C    24.5487  -11.1935
            34  C8y C    23.3585  -10.5063
            35  C8x C    22.1461  -11.2063
            36  O7a O    25.7741  -10.4858
            37  C7a C    26.9820  -11.1831
            38  O7a O    28.1631  -10.5011
            39  O6a O    26.9825  -12.5996
            40  C1b C    29.3577  -11.1909
            41  C1a C    30.5454  -10.5051
            42  O2a O    23.3585   -9.1002
            43  C1a C    24.5870   -8.3907
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   10  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   10  21 1
            24    8  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   33  36 1
            40   36  37 1
            41   37  38 1
            42   37  39 2
            43   38  40 1
            44   40  41 1
            45   34  42 1
            46   42  43 1
///
ENTRY       D09851                      Drug
NAME        Rimoprogin (JAN/INN)
FORMULA     C8H7IN2OS
EXACT_MASS  305.9324
MOL_WEIGHT  306.1235
EFFICACY    Antifungal
DBLINKS     CAS: 37750-83-7
            PubChem: 124490590
            LigandBox: D09851
ATOM        13
            1   C8y C    15.4700  -19.4600
            2   N5x N    15.4700  -20.8600
            3   C8x C    16.6824  -21.5600
            4   C8y C    17.8949  -20.8600
            5   C8x C    17.8949  -19.4600
            6   N5x N    16.6824  -18.7600
            7   S2a S    14.2576  -18.7600
            8   C1a C    13.0621  -19.4504
            9   O2a O    19.1260  -21.5710
            10  C1b C    20.3312  -20.8753
            11  C3b C    21.5135  -21.5581
            12  C3b C    22.7260  -22.2581
            13  X   I    23.9384  -22.9581
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 3
            13   12  13 1
///
ENTRY       D09852                      Drug
NAME        Regavirumab (JAN/INN)
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
TARGET      HCMV envelope glycoprotein B [KO:K22773]
DBLINKS     CAS: 153101-26-9
            PubChem: 124490591
///
ENTRY       D09853                      Drug
EFFICACY    Urological agent
DBLINKS     PubChem: 124490592
///
ENTRY       D09854                      Drug
NAME        Pocepullan (JAN)
EFFICACY    Antiallergic
DBLINKS     PubChem: 124490593
///
ENTRY       D09855                      Drug
NAME        Sodium aceneuramate (JAN);
            Sodium N-acetylneuraminate
FORMULA     C11H19NO9. Na
EXACT_MASS  332.0958
MOL_WEIGHT  332.2596
REMARK      ATC code: M09AX05
            Chemical structure group: DG02580
EFFICACY    Expectorant
DBLINKS     CAS: 92413-99-5
            PubChem: 124490594
            LigandBox: D09855
ATOM        22
            1   Z   Na   25.6900  -31.5700
            2   C1y C    20.2300  -27.3700
            3   C1y C    20.2300  -28.7700
            4   C1y C    21.4424  -29.4700
            5   C1x C    22.6549  -28.7700
            6   C1z C    22.6549  -27.3700
            7   O2x O    21.4424  -26.6700
            8   C1c C    19.0176  -26.6700
            9   O1a O    17.8221  -27.3604
            10  C1c C    19.0175  -25.2702
            11  C1b C    17.8219  -24.5798
            12  O1a O    20.2468  -24.5603
            13  O1a O    17.8219  -23.1798
            14  C6a C    23.8860  -26.6590
            15  O1a O    23.8861  -28.0809
            16  O6a O    25.0912  -27.3547
            17  O6a O    23.8857  -25.2701
            18  O1a O    21.4424  -30.8698
            19  N1b N    19.0176  -29.4700
            20  C5a C    19.0175  -30.8698
            21  C1a C    17.8219  -31.5602
            22  O5a O    20.2468  -31.5797
BOND        21
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 1
            8     8   9 1 #Down
            9     8  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13    6  14 1
            14    6  15 1 #Up
            15   14  16 1
            16   14  17 2
            17    4  18 1 #Down
            18    3  19 1 #Up
            19   19  20 1
            20   20  21 1
            21   20  22 2
///
ENTRY       D09856                      Drug
NAME        Asthremedin (JAN)
EFFICACY    Antiallergic, Antiasthmatic
DBLINKS     CAS: 8053-82-5
            PubChem: 124490595
///
ENTRY       D09857                      Drug
NAME        Asunaron (JAN)
EFFICACY    Antifungal (topical)
DBLINKS     PubChem: 124490596
///
ENTRY       D09858                      Drug
NAME        Ferrous orotate (JAN)
FORMULA     Fe(C5H3O4N2)2.xH2O
CLASS       Blood modifier agent
             DG01694  Iron preparation
EFFICACY    Anti-anemic, Supplement (iron)
INTERACTION  
DBLINKS     PubChem: 124490597
///
ENTRY       D09859                      Drug
NAME        Iron polymalether (JAN);
            Ferropolimaler (INN)
FORMULA     (C7H8FeO5)n
CLASS       Blood modifier agent
             DG01694  Iron preparation
EFFICACY    Anti-anemic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 54063-44-4
            PubChem: 124490598
///
ENTRY       D09861                      Drug
NAME        Aganepag (USAN)
FORMULA     C24H31NO4S
EXACT_MASS  429.1974
MOL_WEIGHT  429.5722
REMARK      Chemical structure group: DG02023
EFFICACY    Antiglaucoma
COMMENT     Treatment of glaucoma
DBLINKS     CAS: 910562-18-4
            PubChem: 135626618
            LigandBox: D09861
ATOM        30
            1   N1y N    23.3811  -29.9663
            2   C1y C    23.3811  -31.3723
            3   C8y C    24.5761  -29.2633
            4   C1b C    24.5761  -32.0753
            5   C5x C    22.0454  -29.5445
            6   C1x C    21.2018  -30.6693
            7   C1x C    22.0454  -31.7941
            8   C1b C    25.7712  -31.3723
            9   C1b C    26.9663  -32.0753
            10  C8y C    28.1614  -31.3723
            11  C8x C    25.7712  -29.9663
            12  C8x C    27.0366  -29.2633
            13  C8y C    27.0366  -27.8574
            14  C8x C    25.8415  -27.1544
            15  C8x C    24.5761  -27.8574
            16  C1c C    28.2317  -27.1544
            17  C1b C    29.4267  -27.8574
            18  O1a O    28.2317  -25.7484
            19  C1b C    30.6218  -27.1544
            20  C1b C    31.8169  -27.8574
            21  C1b C    33.0120  -27.1544
            22  C1a C    34.2071  -27.8574
            23  C8x C    28.1614  -29.9663
            24  S2x S    29.4970  -31.7941
            25  C8y C    30.3406  -30.6693
            26  C8x C    29.4970  -29.5445
            27  O5x O    21.6156  -28.2058
            28  C6a C    31.7466  -30.6693
            29  O6a O    32.4496  -31.8869
            30  O6a O    32.4496  -29.4517
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
///
ENTRY       D09862                      Drug
NAME        Aganepag ethanediol (USAN)
FORMULA     C26H35NO5S
EXACT_MASS  473.2236
MOL_WEIGHT  473.6248
REMARK      Chemical structure group: DG02023
EFFICACY    Antiglaucoma
COMMENT     Treatment of glaucoma
DBLINKS     CAS: 1192760-33-0
            PubChem: 135626619
            LigandBox: D09862
ATOM        33
            1   N1y N    23.3800  -29.9600
            2   C1y C    23.3800  -31.3600
            3   C8y C    24.5700  -29.2600
            4   C1b C    24.5700  -32.0600
            5   C5x C    22.0500  -29.5400
            6   C1x C    21.2100  -30.6600
            7   C1x C    22.0500  -31.7800
            8   C1b C    25.7600  -31.3600
            9   C1b C    26.9500  -32.0600
            10  C8y C    28.1400  -31.3600
            11  C8x C    25.7600  -29.9600
            12  C8x C    27.0200  -29.2600
            13  C8y C    27.0200  -27.8600
            14  C8x C    25.8300  -27.1600
            15  C8x C    24.5700  -27.8600
            16  C1c C    28.2100  -27.1600
            17  C1b C    29.4000  -27.8600
            18  O1a O    28.2100  -25.7600
            19  C1b C    30.5900  -27.1600
            20  C1b C    31.8500  -27.8600
            21  C1b C    33.0400  -27.1600
            22  C1a C    34.2300  -27.8600
            23  C8x C    28.1400  -29.9600
            24  S2x S    29.4700  -31.7800
            25  C8y C    30.3100  -30.6600
            26  C8x C    29.4700  -29.5400
            27  O5x O    21.6300  -28.2100
            28  C7a C    31.7800  -30.6600
            29  O7a O    32.4800  -31.9200
            30  O6a O    32.4800  -29.4700
            31  C1b C    33.8800  -31.9200
            32  C1b C    34.5800  -33.1324
            33  O1a O    35.9800  -33.1324
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   32  33 1
///
ENTRY       D09863                      Drug
NAME        Aganepag isopropyl (USAN)
FORMULA     C27H37NO4S
EXACT_MASS  471.2443
MOL_WEIGHT  471.652
REMARK      Chemical structure group: DG02023
EFFICACY    Antiglaucoma
COMMENT     Treatment of glaucoma
DBLINKS     CAS: 910562-20-8
            PubChem: 135626620
            ChEBI: 177817
            LigandBox: D09863
ATOM        33
            1   N1y N    22.5400  -29.4000
            2   C1y C    22.5400  -30.8000
            3   C8y C    23.7300  -28.7000
            4   C1b C    23.7300  -31.5000
            5   C5x C    21.2100  -28.9800
            6   C1x C    20.3700  -30.1000
            7   C1x C    21.2100  -31.2200
            8   C1b C    24.9200  -30.8000
            9   C1b C    26.1100  -31.5000
            10  C8y C    27.3000  -30.8000
            11  C8x C    24.9200  -29.4000
            12  C8x C    26.1800  -28.7000
            13  C8y C    26.1800  -27.3000
            14  C8x C    24.9900  -26.6000
            15  C8x C    23.7300  -27.3000
            16  C1c C    27.3700  -26.6000
            17  C1b C    28.5600  -27.3000
            18  O1a O    27.3700  -25.2000
            19  C1b C    29.7500  -26.6000
            20  C1b C    31.0100  -27.3000
            21  C1b C    32.2000  -26.6000
            22  C1a C    33.3900  -27.3000
            23  C8x C    27.3000  -29.4000
            24  S2x S    28.6300  -31.2200
            25  C8y C    29.4700  -30.1000
            26  C8x C    28.6300  -28.9800
            27  O5x O    20.7900  -27.6500
            28  C7a C    30.9400  -30.1000
            29  O7a O    31.6400  -31.3600
            30  O6a O    31.6400  -28.9100
            31  C1c C    33.0400  -31.3600
            32  C1a C    33.7400  -32.6200
            33  C1a C    33.7500  -30.1534
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   31  33 1
///
ENTRY       D09864                      Drug
NAME        Amuvatinib (USAN/INN)
FORMULA     C23H21N5O3S
EXACT_MASS  447.1365
MOL_WEIGHT  447.5095
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01916
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
            AXL [HSA:558] [KO:K05115]
            MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 850879-09-3
            PubChem: 135626621
            LigandBox: D09864
ATOM        32
            1   C8y C    13.8600  -23.1000
            2   N5x N    13.8600  -24.5000
            3   C8x C    15.0724  -25.2000
            4   N5x N    16.2849  -24.5000
            5   C8y C    16.2849  -23.1000
            6   C8y C    15.0724  -22.4000
            7   N1y N    17.5160  -22.3890
            8   C1x C    18.7212  -23.0847
            9   C1x C    19.9335  -22.3846
            10  N1y N    19.9335  -20.9846
            11  C1x C    18.7283  -20.2889
            12  C1x C    17.5159  -20.9890
            13  C2c C    21.1514  -20.2812
            14  N1b N    22.3634  -20.9807
            15  C1b C    23.5423  -20.2998
            16  C8y C    24.7381  -20.9902
            17  C8x C    24.7383  -22.3997
            18  C8x C    25.9508  -23.0995
            19  C8y C    27.1631  -22.3993
            20  C8y C    27.1629  -20.9898
            21  C8x C    25.9504  -20.2900
            22  O2x O    28.5038  -22.8347
            23  C1x C    29.3321  -21.6942
            24  O2x O    28.5034  -20.5540
            25  O2x O    14.7814  -21.0306
            26  C8y C    13.3890  -20.8842
            27  C8y C    12.8196  -22.1632
            28  C8x C    12.5661  -19.7516
            29  C8x C    11.1738  -19.8980
            30  C8x C    10.6044  -21.1769
            31  C8x C    11.4273  -22.3096
            32  S0  S    21.1511  -18.9000
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28    6  25 1
            29   25  26 1
            30   26  27 2
            31    1  27 1
            32   26  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   27  31 1
            37   13  32 2
///
ENTRY       D09865                      Drug
NAME        Amuvatinib hydrochloride (USAN)
FORMULA     C23H21N5O3S. HCl
EXACT_MASS  483.1132
MOL_WEIGHT  483.9705
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01916
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
            AXL [HSA:558] [KO:K05115]
            MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 1055986-67-8
            PubChem: 135626622
            LigandBox: D09865
ATOM        33
            1   C8y C    21.6300  -29.9600
            2   N5x N    21.6300  -31.3600
            3   C8x C    22.8200  -32.0600
            4   N5x N    24.0800  -31.3600
            5   C8y C    24.0800  -29.9600
            6   C8y C    22.8200  -29.2600
            7   N1y N    25.2700  -29.2600
            8   C1x C    26.4600  -29.9600
            9   C1x C    27.7200  -29.2600
            10  N1y N    27.7200  -27.8600
            11  C1x C    26.5300  -27.1600
            12  C1x C    25.2700  -27.8600
            13  C2c C    28.9100  -27.1600
            14  N1b N    30.1700  -27.8600
            15  C1b C    31.2900  -27.1600
            16  C8y C    32.4800  -27.8600
            17  C8x C    32.4800  -29.2600
            18  C8x C    33.7400  -29.9600
            19  C8y C    34.9300  -29.2600
            20  C8y C    34.9300  -27.8600
            21  C8x C    33.7400  -27.1600
            22  O2x O    36.2600  -29.6800
            23  C1x C    37.1000  -28.5600
            24  O2x O    36.2600  -27.4400
            25  O2x O    22.5400  -27.8600
            26  C8y C    21.1400  -27.7200
            27  C8y C    20.5800  -29.0500
            28  C8x C    20.3700  -26.6000
            29  C8x C    18.9700  -26.7400
            30  C8x C    18.4100  -28.0700
            31  C8x C    19.1800  -29.1900
            32  S0  S    28.9100  -25.7600
            33  X   Cl   30.1000  -31.8500
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   20  24 1
            28    6  25 1
            29   25  26 1
            30   26  27 2
            31    1  27 1
            32   26  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   27  31 1
            37   13  32 2
///
ENTRY       D09866                      Drug
NAME        Atopaxar (USAN)
FORMULA     C29H38FN3O5
EXACT_MASS  527.2796
MOL_WEIGHT  527.6275
REMARK      Chemical structure group: DG01348
EFFICACY    Platelet aggregation inhibitor, Coagulation factor II receptor (PAR1) antagonist
COMMENT     Treatment of cardiovascular disorders
TARGET      F2R (PAR1) [HSA:2149] [KO:K03914]
DBLINKS     CAS: 751475-53-3
            PubChem: 124490600
            ChEBI: 177793
            LigandBox: D09866
ATOM        38
            1   C8y C    11.1300  -21.3500
            2   C8y C    11.1300  -22.7500
            3   C8x C    12.3424  -23.4500
            4   C8y C    13.5549  -22.7500
            5   C8y C    13.5549  -21.3500
            6   C8y C    12.3424  -20.6500
            7   C1x C    14.8864  -23.1826
            8   N1y N    15.7093  -22.0500
            9   C2y C    14.8864  -20.9174
            10  C1b C    17.0800  -22.0500
            11  X   F    12.3424  -19.2502
            12  O2a O     9.9176  -20.6500
            13  C1b C     8.7221  -21.3404
            14  C1a C     7.5347  -20.6549
            15  O2a O     9.9176  -23.4500
            16  C1b C     8.7221  -22.7596
            17  C1a C     7.5347  -23.4451
            18  N2a N    15.3175  -19.5906
            19  C5a C    17.7800  -23.2624
            20  C8y C    19.1800  -23.2624
            21  O5a O    17.0896  -24.4579
            22  C8x C    19.8704  -24.4579
            23  C8y C    21.2704  -24.4578
            24  C8y C    21.9703  -23.2453
            25  C8y C    21.2799  -22.0498
            26  C8x C    19.8799  -22.0499
            27  N1y N    21.9611  -25.6532
            28  C1x C    21.2806  -26.8328
            29  C1x C    21.9810  -28.0450
            30  O2x O    23.3810  -28.0445
            31  C1x C    24.0615  -26.8649
            32  C1x C    23.3611  -25.6527
            33  C1d C    21.9797  -20.8374
            34  O2a O    23.3800  -23.2451
            35  C1a C    24.0779  -24.4537
            36  C1a C    23.3798  -20.8372
            37  C1a C    21.2893  -19.6422
            38  C1a C    22.6797  -19.6249
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    6  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19    9  18 2
            20   10  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   20  26 2
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   25  33 1
            37   24  34 1
            38   34  35 1
            39   33  36 1
            40   33  37 1
            41   33  38 1
///
ENTRY       D09867                      Drug
NAME        Atopaxar hydrobromide (USAN)
FORMULA     C29H38FN3O5. HBr
EXACT_MASS  607.2057
MOL_WEIGHT  608.5395
REMARK      Chemical structure group: DG01348
EFFICACY    Platelet aggregation inhibitor, Coagulation factor II receptor (PAR1) antagonist
COMMENT     Treatment of cardiovascular disorders
TARGET      F2R (PAR1) [HSA:2149] [KO:K03914]
DBLINKS     CAS: 474550-69-1
            PubChem: 124490601
            LigandBox: D09867
ATOM        39
            1   C8y C    23.0300  -26.6700
            2   C8y C    23.0300  -28.0700
            3   C8x C    24.2200  -28.7700
            4   C8y C    25.4800  -28.0700
            5   C8y C    25.4800  -26.6700
            6   C8y C    24.2200  -25.9700
            7   C1x C    26.8100  -28.4900
            8   N1y N    27.6500  -27.3700
            9   C2y C    26.8100  -26.1800
            10  C1b C    28.9800  -27.3700
            11  X   F    24.2200  -24.5000
            12  O2a O    21.7700  -25.9700
            13  C1b C    20.5800  -26.6000
            14  C1a C    19.3900  -25.9700
            15  O2a O    21.7700  -28.7700
            16  C1b C    20.5800  -28.0700
            17  C1a C    19.3900  -28.7700
            18  N2a N    27.2300  -24.8500
            19  C5a C    29.6800  -28.5600
            20  C8y C    31.0800  -28.5600
            21  O5a O    28.9800  -29.7500
            22  C8x C    31.7800  -29.7500
            23  C8y C    33.1800  -29.7500
            24  C8y C    33.9500  -28.5600
            25  C8y C    33.2500  -27.3700
            26  C8x C    31.7800  -27.3700
            27  N1y N    33.8800  -30.9400
            28  C1x C    33.2500  -32.1300
            29  C1x C    33.9500  -33.3900
            30  O2x O    35.3500  -33.3900
            31  C1x C    36.0500  -32.2000
            32  C1x C    35.2800  -30.9400
            33  C1d C    33.9500  -26.1100
            34  O2a O    35.3500  -28.5600
            35  C1a C    36.0500  -29.7500
            36  C1a C    35.3500  -26.1100
            37  C1a C    33.2500  -24.9200
            38  C1a C    34.6500  -24.9200
            39  X   Br   24.9200  -32.2000
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    6  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19    9  18 2
            20   10  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   20  26 2
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   25  33 1
            37   24  34 1
            38   34  35 1
            39   33  36 1
            40   33  37 1
            41   33  38 1
///
ENTRY       D09868                      Drug
NAME        Alvocidib (USAN/INN)
FORMULA     C21H20ClNO5
EXACT_MASS  401.103
MOL_WEIGHT  401.8402
CLASS       Antineoplastic
             DG03138  CDK inhibitor
REMARK      Chemical structure group: DG02041
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
TARGET      CDK1 [HSA:983] [KO:K02087]
            CDK2 [HSA:1017] [KO:K02206]
            CDK4 [HSA:1019] [KO:K02089]
            CDK6 [HSA:1021] [KO:K02091]
            CDK7 [HSA:1022] [KO:K02202]
DBLINKS     CAS: 146426-40-6
            PubChem: 135626623
            ChEBI: 47344
            PDB-CCD: CPB
            LigandBox: D09868
ATOM        28
            1   C1y C    23.5900  -28.2800
            2   C1x C    24.7800  -27.5100
            3   C1x C    24.7800  -26.1100
            4   N1y N    23.5900  -25.4100
            5   C1x C    22.4000  -26.1800
            6   C1y C    22.4000  -27.5800
            7   C1a C    23.5900  -24.0800
            8   C8y C    24.7800  -30.3800
            9   C8y C    24.7800  -31.7100
            10  C8y C    26.0400  -32.4100
            11  C8x C    27.2300  -31.7100
            12  C8y C    27.2300  -30.3800
            13  O2x O    26.0400  -29.6800
            14  C8y C    28.4200  -29.6100
            15  C8x C    29.6800  -30.3100
            16  C8x C    30.8700  -29.6100
            17  C8x C    30.8700  -28.2100
            18  C8x C    29.6800  -27.5100
            19  C8y C    28.4200  -28.2100
            20  C8y C    23.5900  -29.6800
            21  C8y C    22.4000  -30.3800
            22  C8x C    22.4000  -31.7100
            23  C8y C    23.5900  -32.4100
            24  X   Cl   27.2300  -27.5100
            25  O1a O    21.1400  -29.6100
            26  O1a O    23.5900  -33.8100
            27  O5x O    26.0400  -33.8100
            28  O1a O    21.1400  -28.2800
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 1
            14   12  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    8  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    9  23 1
            26   19  24 1
            27   21  25 1
            28   23  26 1
            29   10  27 2
            30    1  20 1 #Down
            31    6  28 1 #Down
///
ENTRY       D09869                      Drug
NAME        Avagacestat (USAN)
FORMULA     C20H17ClF4N4O4S
EXACT_MASS  520.0595
MOL_WEIGHT  520.885
EFFICACY    Dementia therapeutic agent, gamma-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 1146699-66-2
            PubChem: 135626624
            ChEBI: 177493
            PDB-CCD: EN9
            LigandBox: D09869
ATOM        34
            1   C8x C    14.9100  -20.3000
            2   C8y C    14.9100  -21.7000
            3   C8x C    16.1000  -22.4000
            4   C8x C    17.3600  -21.7000
            5   C8y C    17.3600  -20.3000
            6   C8y C    16.1000  -19.6000
            7   C1b C    18.5500  -19.6000
            8   N1c N    19.7400  -20.3000
            9   C1c C    20.9300  -19.6000
            10  C1b C    22.1200  -20.3000
            11  C1b C    23.3100  -19.6000
            12  S4a S    19.7400  -21.7000
            13  C8y C    19.7400  -23.1000
            14  O3c O    21.1400  -21.7000
            15  C1d C    24.5000  -20.3000
            16  C5a C    20.9300  -18.2000
            17  N1a N    19.7400  -17.5000
            18  O5a O    22.1200  -17.5000
            19  X   F    25.6900  -19.6000
            20  X   F    24.5000  -21.7000
            21  X   F    25.7600  -21.0000
            22  O3c O    18.3400  -21.7000
            23  X   F    16.1000  -18.2000
            24  C8y C    13.7200  -22.4000
            25  C8x C    11.9000  -23.7300
            26  N5x N    13.3000  -23.7300
            27  N5x N    12.6000  -21.5600
            28  O2x O    11.4800  -22.4000
            29  C8x C    18.5276  -23.8000
            30  C8x C    18.5276  -25.2000
            31  C8y C    19.7400  -25.9000
            32  C8x C    20.9524  -25.2000
            33  C8x C    20.9524  -23.8000
            34  X   Cl   19.7400  -27.3000
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1 #Up
            11   10  11 1
            12    8  12 1
            13   12  13 1
            14   12  14 2
            15   11  15 1
            16    9  16 1
            17   16  17 1
            18   16  18 2
            19   15  19 1
            20   15  20 1
            21   15  21 1
            22   12  22 2
            23    6  23 1
            24    2  24 1
            25   25  26 2
            26   26  24 1
            27   24  27 2
            28   27  28 1
            29   25  28 1
            30   13  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   13  33 2
            36   31  34 1
///
ENTRY       D09870                      Drug
NAME        Bavisant (USAN/INN)
FORMULA     C19H27N3O2
EXACT_MASS  329.2103
MOL_WEIGHT  329.4366
REMARK      Chemical structure group: DG02043
EFFICACY    Nootropic, H3 receptor antagonist
COMMENT     Treatment of disorders of cognition and wakefulness
TARGET      HRH3 [HSA:11255] [KO:K04151]
DBLINKS     CAS: 929622-08-2
            PubChem: 135626625
            LigandBox: D09870
ATOM        24
            1   O2x O    12.2500  -23.5900
            2   C1x C    12.2500  -24.9900
            3   C1x C    13.4400  -25.6900
            4   N1y N    14.7000  -24.9900
            5   C1x C    14.7000  -23.5900
            6   C1x C    13.4400  -22.8900
            7   C1b C    15.8900  -25.6900
            8   C8y C    17.0800  -24.9900
            9   C8x C    18.2700  -25.6900
            10  C8x C    19.5300  -24.9900
            11  C8y C    19.5300  -23.5900
            12  C8x C    18.3400  -22.8900
            13  C8x C    17.0800  -23.5900
            14  C5a C    20.7200  -22.8900
            15  N1y N    21.9100  -23.5900
            16  C1x C    21.9100  -24.9900
            17  C1x C    23.1700  -25.6900
            18  N1y N    24.3600  -24.9900
            19  C1x C    24.3600  -23.5900
            20  C1x C    23.1700  -22.8900
            21  C1y C    25.5500  -25.6900
            22  C1x C    26.9500  -25.6900
            23  C1x C    26.2500  -26.8800
            24  O5a O    20.7200  -21.4900
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   21  23 1
            27   14  24 2
///
ENTRY       D09871                      Drug
NAME        Bavisant dihydrochloride (USAN)
FORMULA     C19H27N3O2. 2HCl. H2O
EXACT_MASS  419.1742
MOL_WEIGHT  420.3737
REMARK      Chemical structure group: DG02043
EFFICACY    Nootropic, H3 receptor antagonist
COMMENT     Treatment of disorders of cognition and wakefulness
TARGET      HRH3 [HSA:11255] [KO:K04151]
DBLINKS     CAS: 1103522-80-0
            PubChem: 135626626
            LigandBox: D09871
ATOM        27
            1   O2x O    20.3700  -28.3500
            2   C1x C    20.3700  -29.7500
            3   C1x C    21.5600  -30.4500
            4   N1y N    22.8200  -29.7500
            5   C1x C    22.8200  -28.3500
            6   C1x C    21.5600  -27.6500
            7   C1b C    24.0100  -30.4500
            8   C8y C    25.2000  -29.7500
            9   C8x C    26.3900  -30.4500
            10  C8x C    27.6500  -29.7500
            11  C8y C    27.6500  -28.3500
            12  C8x C    26.4600  -27.6500
            13  C8x C    25.2000  -28.3500
            14  C5a C    28.8400  -27.6500
            15  N1y N    30.0300  -28.3500
            16  C1x C    30.0300  -29.7500
            17  C1x C    31.2900  -30.4500
            18  N1y N    32.4800  -29.7500
            19  C1x C    32.4800  -28.3500
            20  C1x C    31.2900  -27.6500
            21  C1y C    33.6700  -30.4500
            22  C1x C    35.0700  -30.4500
            23  C1x C    34.3700  -31.6400
            24  O5a O    28.8400  -26.2500
            25  X   Cl   26.8800  -32.7600
            26  O0  O    27.3700  -34.7200
            27  X   Cl   26.8800  -32.7600
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   21  23 1
            27   14  24 2
BRACKET     1    25.5500  -33.3200   25.5500  -31.9900
            1    27.5800  -31.9900   27.5800  -33.3200
            1  2
  ORIGINAL  1   25
  REPEAT    1   27
///
ENTRY       D09872                      Drug
NAME        Bedaquiline (USAN/INN)
FORMULA     C32H31BrN2O2
EXACT_MASS  554.1569
MOL_WEIGHT  555.5047
CLASS       Antibacterial
             DG01966  Antitubercular
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: J04AK05
            Chemical structure group: DG00644
            Product (DG00644): D09873<JP/US>
EFFICACY    Antibacterial (tuberculostatic), ATP synthase inhibitor
COMMENT     Inhibit the membrane-bound ATP synthase of Mycobacterium tuberculosis.
            Treatment of tuberculosis
TARGET      ATP synthase subunit C [KO:K02110]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 843663-66-1
            PubChem: 135626627
            ChEBI: 72292
            PDB-CCD: BQ1
            LigandBox: D09872
ATOM        37
            1   C8x C    15.1900  -24.2900
            2   C8x C    15.1900  -25.6900
            3   C8y C    16.4024  -26.3900
            4   C8x C    17.6149  -25.6900
            5   C8y C    17.6149  -24.2900
            6   C8y C    16.4024  -23.5900
            7   C8x C    18.8273  -23.5900
            8   C8y C    18.8273  -22.1900
            9   C8y C    17.6149  -21.4900
            10  N5x N    16.4024  -22.1900
            11  C1c C    20.0418  -21.4888
            12  C1d C    21.2383  -22.1798
            13  C8y C    20.0418  -20.0902
            14  O2a O    17.6149  -20.0902
            15  C1a C    16.4213  -19.4010
            16  C1b C    22.4251  -21.4946
            17  C8y C    21.2384  -23.5897
            18  C1b C    23.6166  -22.1828
            19  N1c N    24.8060  -21.4961
            20  C1a C    25.9962  -22.1835
            21  C1a C    24.8062  -20.0902
            22  C8x C    20.0048  -24.3023
            23  C8x C    20.0051  -25.7023
            24  C8x C    21.2177  -26.4020
            25  C8y C    22.4513  -25.6894
            26  C8y C    22.4510  -24.2894
            27  C8x C    23.6639  -26.3891
            28  C8x C    24.8762  -25.6888
            29  C8x C    24.8758  -24.2888
            30  C8x C    23.6632  -23.5891
            31  C8x C    21.2379  -19.3995
            32  C8x C    21.2378  -17.9995
            33  C8x C    20.0253  -17.2996
            34  C8x C    18.8292  -17.9903
            35  C8x C    18.8293  -19.3903
            36  O1a O    22.4507  -22.8798
            37  X   Br   16.4024  -27.7898
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 1 #Up
            15    9  14 1
            16   14  15 1
            17   12  16 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   17  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   17  26 1
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   26  30 1
            34   13  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   13  35 1
            40   12  36 1 #Down
            41    3  37 1
///
ENTRY       D09873                      Drug
NAME        Bedaquiline fumarate (JAN/USAN);
            Sirturo (TN)
FORMULA     C32H31BrN2O2. C4H4O4
EXACT_MASS  670.1678
MOL_WEIGHT  671.5769
CLASS       Antibacterial
             DG01966  Antitubercular
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 6222
            ATC code: J04AK05
            Chemical structure group: DG00644
            Product (DG00644): D09873<JP/US>
EFFICACY    Antibacterial (tuberculostatic), ATP synthase inhibitor
  DISEASE   Pulmonary multi-drug resistant tuberculosis [DS:H01472]
COMMENT     Inhibit the membrane-bound ATP synthase of Mycobacterium tuberculosis.
            Treatment of tuberculosis
TARGET      ATP synthase subunit C [KO:K02110]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 845533-86-0
            PubChem: 135626628
            ChEBI: 72295
            LigandBox: D09873
ATOM        45
            1   C8x C    22.3300  -30.6600
            2   C8x C    22.3300  -32.0600
            3   C8y C    23.5900  -32.7600
            4   C8x C    24.7800  -32.0600
            5   C8y C    24.7800  -30.6600
            6   C8y C    23.5900  -29.9600
            7   C8x C    26.0400  -29.9600
            8   C8y C    26.0400  -28.5600
            9   C8y C    24.7800  -27.8600
            10  N5x N    23.5900  -28.5600
            11  C1c C    27.2300  -27.8600
            12  C1d C    28.4200  -28.5600
            13  C8y C    27.2300  -26.4600
            14  O2a O    24.7800  -26.4600
            15  C1a C    23.5900  -25.7600
            16  C1b C    29.6100  -27.8600
            17  C8y C    28.4200  -29.9600
            18  C1b C    30.8000  -28.5600
            19  N1c N    31.9900  -27.8600
            20  C1a C    33.1800  -28.5600
            21  C1a C    31.9900  -26.4600
            22  C8x C    27.1600  -30.6600
            23  C8x C    27.1600  -32.0600
            24  C8x C    28.4200  -32.7600
            25  C8y C    29.6100  -32.0600
            26  C8y C    29.6100  -30.6600
            27  C8x C    30.8700  -32.7600
            28  C8x C    32.0600  -32.0600
            29  C8x C    32.0600  -30.6600
            30  C8x C    30.8700  -29.9600
            31  C8x C    28.4200  -25.7600
            32  C8x C    28.4200  -24.3600
            33  C8x C    27.2300  -23.6600
            34  C8x C    26.0400  -24.3600
            35  C8x C    26.0400  -25.7600
            36  O1a O    29.6100  -29.2600
            37  X   Br   23.5900  -34.1600
            38  C6a C    37.5900  -29.6800
            39  C2b C    38.8024  -30.3800
            40  O6a O    36.3776  -30.3800
            41  O6a O    37.5900  -28.2800
            42  C2b C    39.9979  -29.6896
            43  C6a C    41.1853  -30.3751
            44  O6a O    42.3765  -29.6871
            45  O6a O    41.1855  -31.7798
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 1 #Up
            15    9  14 1
            16   14  15 1
            17   12  16 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   17  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   17  26 1
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   26  30 1
            34   13  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   13  35 1
            40   12  36 1 #Down
            41    3  37 1
            42   38  39 1
            43   38  40 1
            44   38  41 2
            45   39  42 2
            46   42  43 1
            47   43  44 1
            48   43  45 2
///
ENTRY       D09874                      Drug
NAME        Benralizumab (USAN/INN);
            Benralizumab (genetical recombination) (JAN);
            Fasenra (TN)
FORMULA     C6492H10060N1724O2028S42
EXACT_MASS  145964.5332
MOL_WEIGHT  146054.4048
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYTFT SYVIHWVRQR PGQGLAWMGY INPYNDGTKY
            NERFKGKVTI TSDRSTSTVY MELSSLRSED TAVYLCGREG IRYYGLLGDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK  PKDTLMISRT  PEVTCVVVDV  SHEDPEVKFN  WYVDGVEVHN  AKTKPREEQY
            300 NSTYRVVSVL  TVLHQDWLNG  KEYKCKVSNK  ALPAPIEKTI  SKAKGQPREP
            QVYTLPPSRD  ELTKNQVSLT  CLVKGFYPSD  IAVEWESNGQ  PENNYKTTPP
            VLDSDGSFFL  YSKLTVDKSR  WQQGNVFSCS  VMHEALHNHY  TQKSLSLSPG  K
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCGTSEDII NYLNWYQQKP GKAPKLLIYH TSRLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ GYTLPYTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H265-H325, H371-H429, H230-H'230, H233-H'233, L23-L88, L134-L194, H224-L214)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 2290
            ATC code: R03DX10
            Product: D09874<JP/US>
EFFICACY    Antiasthmatic, Anti-IL-5 receptor alpha antibody
  DISEASE   Asthma, eosinophilic phenotype [DS:H00079]
COMMENT     Monoclonal antibody
TARGET      IL5RA (CD125) [HSA:3568] [KO:K05067]
DBLINKS     CAS: 1044511-01-4
            PubChem: 124490602
///
ENTRY       D09875                      Drug
NAME        Calcium propionate (NF)
FORMULA     C6H10CaO4
EXACT_MASS  186.0205
MOL_WEIGHT  186.2192
REMARK      Same as: C18379
EFFICACY    Pharmaceutic aid (preservative)
DBLINKS     CAS: 4075-81-4
            PubChem: 135626629
ATOM        11
            1   C7a C    30.2400  -29.3300
            2   C1b C    31.3600  -30.0300
            3   C1a C    32.4800  -29.3300
            4   O7a O    29.1200  -30.0300
            5   O6a O    30.2400  -28.0000
            6   Z   Ca   27.6500  -28.9100
            7   C7a C    25.2700  -28.4200
            8   C1b C    24.1500  -27.7900
            9   C1a C    23.0300  -28.4200
            10  O7a O    26.3900  -27.7900
            11  O6a O    25.2700  -29.7500
BOND        10
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     1   5 2
            5     4   6 1
            6     7   8 1
            7     8   9 1
            8     7  10 1
            9     7  11 2
            10    6  10 1
///
ENTRY       D09876                      Drug
NAME        Cariprazine hydrochloride (JAN/USAN);
            Vraylar (TN)
FORMULA     C21H32Cl2N4O. HCl
EXACT_MASS  462.172
MOL_WEIGHT  463.8719
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AX15
            Chemical structure group: DG01305
            Product (DG01305): D09876<US>
EFFICACY    Antipsychotic, Dopamine receptor partinal agonist, Serotonin receptor partial agonist/antagonist
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1083076-69-0
            PubChem: 135626630
            ChEBI: 90932
            LigandBox: D09876
ATOM        29
            1   C1x C    20.7900  -19.3900
            2   C1y C    20.7900  -17.9900
            3   C1x C    22.0500  -17.2900
            4   C1x C    23.2400  -17.9900
            5   C1y C    23.2400  -19.3900
            6   C1x C    22.0500  -20.0900
            7   C1b C    24.5000  -20.0900
            8   C1b C    25.6900  -19.3900
            9   N1y N    26.8800  -20.0900
            10  C1x C    28.0700  -19.3900
            11  C1x C    29.2600  -20.0900
            12  N1y N    29.2600  -21.4900
            13  C1x C    28.0700  -22.1900
            14  C1x C    26.8800  -21.4900
            15  C8y C    30.5200  -22.2600
            16  C8y C    31.7100  -21.5600
            17  C8y C    32.9700  -22.2600
            18  C8x C    32.9700  -23.6600
            19  C8x C    31.7100  -24.3600
            20  C8x C    30.5200  -23.6600
            21  X   Cl   34.1600  -21.4900
            22  X   Cl   31.7100  -20.0900
            23  N1b N    19.6000  -17.2900
            24  C5a C    18.4100  -17.9900
            25  N1c N    17.2200  -17.2900
            26  O5a O    18.4100  -19.3900
            27  C1a C    16.0300  -17.9900
            28  C1a C    17.2200  -15.8900
            29  X   Cl   29.9600  -17.0100
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   17  21 1
            24   16  22 1
            25    2  23 1 #Up
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   25  28 1
///
ENTRY       D09877                      Drug
NAME        Carlumab (USAN)
FORMULA     C6442H9966N1706O2018S40
EXACT_MASS  144793.8491
MOL_WEIGHT  144882.8788
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Anti-CCL2 antibody
COMMENT     Monoclonal antibody
TARGET      CCL2 [HSA:6347] [KO:K14624]
DBLINKS     CAS: 915404-94-3
            PubChem: 124490603
///
ENTRY       D09878                      Drug
NAME        Cenicriviroc (USAN/INN)
FORMULA     C41H52N4O4S
EXACT_MASS  696.3709
MOL_WEIGHT  696.941
REMARK      Chemical structure group: DG01264
EFFICACY    Antiviral, C-C chemokine receptor (CCR) antagonist
COMMENT     Treatment of HIV infection and arthritis
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
            CCR2 (CD192) [HSA:729230] [KO:K04177]
DBLINKS     CAS: 497223-25-3
            PubChem: 135626631
            ChEBI: 149636
            LigandBox: D09878
ATOM        50
            1   C2x C    24.9900  -26.6700
            2   C2y C    26.3900  -26.6700
            3   C1x C    27.3700  -25.6900
            4   C1x C    27.3700  -24.2900
            5   C1x C    26.3900  -23.3100
            6   N1y N    24.9900  -23.3100
            7   C8y C    24.0100  -24.2900
            8   C8y C    24.0100  -25.6900
            9   C5a C    26.3900  -28.0700
            10  N1b N    27.5800  -28.7700
            11  C8y C    28.7700  -28.0700
            12  O5a O    25.2000  -28.7700
            13  C8x C    28.7700  -26.6700
            14  C8x C    30.0300  -25.9700
            15  C8y C    31.2200  -26.6700
            16  C8x C    31.2200  -28.0700
            17  C8x C    30.0300  -28.7700
            18  S4a S    32.4100  -25.9700
            19  C1b C    33.6000  -26.6700
            20  C8y C    34.7900  -25.9700
            21  N4y N    35.2100  -24.6400
            22  C8x C    36.6800  -24.6400
            23  N5x N    37.1000  -25.9700
            24  C8x C    35.9100  -26.8100
            25  O3c O    32.4100  -24.5700
            26  C8x C    22.7500  -26.3900
            27  C8y C    21.5600  -25.6900
            28  C8x C    21.5600  -24.2900
            29  C8x C    22.7500  -23.5900
            30  C1b C    24.9900  -21.9100
            31  C1c C    23.7300  -21.2100
            32  C1a C    22.5400  -21.9100
            33  C1a C    23.7300  -19.8100
            34  C8y C    20.3000  -26.3900
            35  C8x C    20.3000  -27.7900
            36  C8x C    19.1100  -28.4900
            37  C8y C    17.8500  -27.7900
            38  C8x C    17.8500  -26.3900
            39  C8x C    19.1100  -25.6900
            40  O2a O    16.6600  -28.4900
            41  C1b C    15.4700  -27.7900
            42  C1b C    14.2800  -28.4900
            43  O2a O    13.0900  -27.7900
            44  C1b C    11.9000  -28.4900
            45  C1b C    10.6400  -27.7900
            46  C1b C     9.4500  -28.4900
            47  C1a C     8.2600  -27.7900
            48  C1b C    34.3824  -23.5108
            49  C1b C    32.9775  -23.5243
            50  C1a C    32.2621  -22.3122
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   1 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   18  19 1 #Up
            21   19  20 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  20 2
            26   21  20 1
            27   18  25 2
            28    8  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32    7  29 1
            33    6  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   27  34 1
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   34  39 2
            44   37  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   46  47 1
            52   21  48 1
            53   48  49 1
            54   49  50 1
///
ENTRY       D09879                      Drug
NAME        Cenicriviroc mesylate (USAN)
FORMULA     C41H52N4O4S. CH4SO3
EXACT_MASS  792.359
MOL_WEIGHT  793.0466
REMARK      Chemical structure group: DG01264
EFFICACY    Antiviral, C-C chemokine receptor (CCR) antagonist
COMMENT     Treatment of HIV infection and arthritis
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
            CCR2 (CD192) [HSA:729230] [KO:K04177]
DBLINKS     CAS: 497223-28-6
            PubChem: 135626632
            LigandBox: D09879
ATOM        55
            1   O1d O    14.2657  -16.1459
            2   S4a S    14.2657  -17.5448
            3   O1d O    14.2657  -18.9436
            4   O1d O    15.6646  -17.5448
            5   C1a C    12.8669  -17.5448
            6   C2x C    27.3700  -22.4700
            7   C2y C    28.7700  -22.4700
            8   C1x C    29.7500  -21.4900
            9   C1x C    29.7500  -20.0900
            10  C1x C    28.7700  -19.1100
            11  N1y N    27.3700  -19.1100
            12  C8y C    26.3900  -20.0900
            13  C8y C    26.3900  -21.4900
            14  C5a C    28.7700  -23.8700
            15  N1b N    29.9600  -24.5700
            16  C8y C    31.1500  -23.8700
            17  O5a O    27.5800  -24.5700
            18  C8x C    31.1500  -22.4700
            19  C8x C    32.4100  -21.7700
            20  C8y C    33.6000  -22.4700
            21  C8x C    33.6000  -23.8700
            22  C8x C    32.4100  -24.5700
            23  S4a S    34.7900  -21.7700
            24  C1b C    35.9800  -22.4700
            25  C8y C    37.1700  -21.7700
            26  N4y N    37.5900  -20.4400
            27  C8x C    39.0600  -20.4400
            28  N5x N    39.4800  -21.7700
            29  C8x C    38.2900  -22.6100
            30  O1d O    34.7900  -20.3700
            31  C8x C    25.1300  -22.1900
            32  C8y C    23.9400  -21.4900
            33  C8x C    23.9400  -20.0900
            34  C8x C    25.1300  -19.3900
            35  C1b C    27.3700  -17.7100
            36  C1c C    26.1100  -17.0100
            37  C1a C    24.9200  -17.7100
            38  C1a C    26.1100  -15.6100
            39  C8y C    22.6800  -22.1900
            40  C8x C    22.6800  -23.5900
            41  C8x C    21.4900  -24.2900
            42  C8y C    20.2300  -23.5900
            43  C8x C    20.2300  -22.1900
            44  C8x C    21.4900  -21.4900
            45  O2a O    19.0400  -24.2900
            46  C1b C    17.8500  -23.5900
            47  C1b C    16.6600  -24.2900
            48  O2a O    15.4700  -23.5900
            49  C1b C    14.2800  -24.2900
            50  C1b C    13.0200  -23.5900
            51  C1b C    11.8300  -24.2900
            52  C1a C    10.6400  -23.5900
            53  C1b C    36.7500  -19.3200
            54  C1b C    35.3500  -19.3200
            55  C1a C    34.6500  -18.1300
BOND        58
            1     1   2 2
            2     2   3 2
            3     2   4 1
            4     2   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 2
            12   13   6 1
            13    7  14 1
            14   14  15 1
            15   15  16 1
            16   14  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   16  22 1
            23   20  23 1
            24   23  24 1 #Up
            25   24  25 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  25 2
            30   26  25 1
            31   23  30 2
            32   13  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   12  34 1
            37   11  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1
            41   32  39 1
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   39  44 2
            48   42  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   26  53 1
            57   53  54 1
            58   54  55 1
///
ENTRY       D09880                      Drug
NAME        Cenplacel-L (USAN)
EFFICACY    Immunomodulator, Cell replacement
COMMENT     Treatment of Crohn's disease and other immune-mediated diseases
DBLINKS     PubChem: 124490604
///
ENTRY       D09881                      Drug
NAME        Cobicistat (JAN/USAN/INN);
            Tybost (TN)
  ABBR      COBI
FORMULA     C40H53N7O5S2
EXACT_MASS  775.355
MOL_WEIGHT  776.0227
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      ATC code: V03AX03
            Product: D09881<US>
            Product (mixture): D10753<US> D10755<JP/US> D10756<JP/US> D10832<JP/US> D11382<JP/US>
EFFICACY    Antiviral (potentiator), CYP3A inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Pharmacoenhancer of anti-HIV agents metabolized by CYP3A.
            Combination with other antiretroviral
TARGET      CYP3A [HSA:1551 1576 1577 64816] [KO:K17691 K17689 K17690 K17692]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
DBLINKS     CAS: 1004316-88-4
            PubChem: 135626633
            LigandBox: D09881
ATOM        54
            1   C1c C    26.1100  -20.1600
            2   C1b C    26.1100  -21.5600
            3   C1b C    27.3000  -19.4600
            4   N1b N    24.9200  -19.4600
            5   C1b C    28.5600  -20.1600
            6   C5a C    23.7300  -20.1600
            7   C1c C    29.7500  -19.4600
            8   C1c C    22.4700  -19.4600
            9   O5a O    23.7300  -21.5600
            10  C1b C    29.7500  -18.0600
            11  N1b N    30.9400  -20.0900
            12  N1b N    21.2800  -20.1600
            13  C8y C    28.4900  -17.3600
            14  C7a C    32.1300  -19.4600
            15  C5a C    20.0900  -19.4600
            16  C8x C    28.4900  -15.9600
            17  C8x C    27.3000  -18.0600
            18  O7a O    33.3900  -20.0900
            19  O6a O    32.1300  -18.0600
            20  N1c N    18.9000  -20.1600
            21  O5a O    20.0900  -18.0600
            22  C8x C    27.3000  -15.2600
            23  C8x C    26.1100  -17.3600
            24  C1b C    34.5800  -19.3900
            25  C1b C    17.6400  -19.4600
            26  C1a C    18.9000  -21.5600
            27  C8x C    26.1100  -15.9600
            28  C8y C    35.7700  -20.0900
            29  C8y C    16.4500  -20.1600
            30  C8x C    35.7700  -21.4900
            31  S2x S    37.1000  -19.6700
            32  N5x N    15.1200  -19.8100
            33  C8x C    16.4500  -21.5600
            34  N5x N    37.1000  -21.9100
            35  C8x C    37.9400  -20.7900
            36  C8y C    14.3500  -21.0000
            37  S2x S    15.1900  -22.0500
            38  C1c C    12.9500  -21.0000
            39  C1a C    12.1800  -19.8100
            40  C1a C    12.3200  -22.1900
            41  C8y C    27.3224  -22.2600
            42  C8x C    27.3224  -23.6598
            43  C8x C    28.5349  -24.3598
            44  C8x C    29.7473  -23.6598
            45  C8x C    29.7473  -22.2600
            46  C8x C    28.5349  -21.5600
            47  C1b C    22.4528  -18.0601
            48  C1b C    21.2449  -17.3824
            49  N1y N    21.2449  -15.9824
            50  C1x C    22.4402  -15.2917
            51  C1x C    22.4397  -13.8917
            52  O2x O    21.2270  -13.1922
            53  C1x C    20.0317  -13.8828
            54  C1x C    20.0322  -15.2828
BOND        58
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1 #Down
            10    7  11 1
            11    8  12 1 #Up
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 1
            25   20  26 1
            26   22  27 2
            27   24  28 1
            28   25  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   30  34 1
            34   31  35 1
            35   32  36 2
            36   33  37 1
            37   36  38 1
            38   38  39 1
            39   38  40 1
            40   23  27 1
            41   34  35 2
            42   36  37 1
            43    2  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50    8  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   52  53 1
            57   53  54 1
            58   49  54 1
///
ENTRY       D09882                      Drug
NAME        Crolibulin (USAN)
FORMULA     C18H17BrN4O3
EXACT_MASS  416.0484
MOL_WEIGHT  417.2566
EFFICACY    Antineoplastic
COMMENT     Oncology
DBLINKS     CAS: 1000852-17-4
            PubChem: 135626634
            ChEBI: 177518
            PDB-CCD: BG0
            LigandBox: D09882
ATOM        26
            1   C8y C    16.4500  -16.5200
            2   C8x C    16.4500  -17.9200
            3   C8x C    17.6624  -18.6200
            4   C8y C    18.8749  -17.9200
            5   C8y C    18.8749  -16.5200
            6   C8y C    17.6624  -15.8200
            7   C1y C    20.0873  -18.6200
            8   C2y C    21.2997  -17.9200
            9   C2y C    21.2997  -16.5200
            10  O2x O    20.0873  -15.8200
            11  N1a N    15.2376  -15.8200
            12  N1a N    17.6624  -14.4202
            13  N1a N    22.4973  -15.8285
            14  C3b C    22.4973  -18.6115
            15  C8y C    20.0873  -20.0200
            16  N3a N    23.7097  -19.3115
            17  C8x C    18.8769  -20.7188
            18  C8y C    18.8769  -22.1188
            19  C8y C    20.0893  -22.8188
            20  C8y C    21.2997  -22.1200
            21  C8x C    21.2997  -20.7200
            22  X   Br   17.6814  -22.8092
            23  O2a O    20.0893  -24.2200
            24  C1a C    21.3023  -24.9203
            25  O2a O    22.4973  -22.8115
            26  C1a C    23.6856  -22.1255
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    6  12 1
            14    9  13 1
            15    8  14 1
            16    7  15 1 #Down
            17   14  16 3
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   18  22 1
            25   19  23 1
            26   23  24 1
            27   20  25 1
            28   25  26 1
///
ENTRY       D09883                      Drug
NAME        Dacomitinib (INN)
FORMULA     C24H25ClFN5O2
EXACT_MASS  469.1681
MOL_WEIGHT  469.939
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: L01EB07
            Chemical structure group: DG01793
            Product (DG01793): D10514<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 1110813-31-4
            PubChem: 135626635
            ChEBI: 132268
            PDB-CCD: 1C9
            LigandBox: D09883
ATOM        33
            1   C8y C    23.2400  -23.8000
            2   C8y C    23.2400  -25.2000
            3   C8x C    24.4524  -25.9000
            4   C8y C    25.6649  -25.2000
            5   C8y C    25.6649  -23.8000
            6   C8x C    24.4524  -23.1000
            7   C8y C    26.8773  -25.9000
            8   N5x N    28.0897  -25.2000
            9   C8x C    28.0897  -23.8000
            10  N5x N    26.8773  -23.1000
            11  N1b N    22.0276  -25.9000
            12  C5a C    22.0276  -27.3000
            13  O2a O    22.0276  -23.1000
            14  C1a C    20.8321  -23.7904
            15  C2b C    20.8321  -27.9904
            16  O5a O    23.2568  -28.0097
            17  C2b C    19.6447  -27.3049
            18  C1b C    18.4535  -27.9929
            19  N1y N    17.2640  -27.3062
            20  C1x C    17.2638  -25.9002
            21  C1x C    16.0513  -25.2004
            22  C1x C    14.8390  -25.9005
            23  C1x C    14.8391  -27.3065
            24  C1x C    16.0516  -28.0063
            25  N1b N    26.8773  -27.3000
            26  C8y C    28.0918  -28.0012
            27  C8x C    28.0917  -29.3998
            28  C8x C    29.3042  -30.0999
            29  C8y C    30.5166  -29.3999
            30  C8y C    30.5166  -28.0012
            31  C8x C    29.3042  -27.3012
            32  X   Cl   31.7321  -27.2994
            33  X   F    31.7316  -30.1014
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16   12  15 1
            17   12  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27    7  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   30  32 1
            36   29  33 1
///
ENTRY       D09884                      Drug
NAME        Danoprevir (USAN/INN)
FORMULA     C35H46FN5O9S
EXACT_MASS  731.3
MOL_WEIGHT  731.8312
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01815
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 850876-88-9
            PubChem: 135626636
            LigandBox: D09884
ATOM        51
            1   C1y C    24.7100  -28.9800
            2   C1x C    25.9000  -29.4700
            3   C1y C    26.8100  -28.4900
            4   N1y N    26.1100  -27.3000
            5   C1x C    24.8500  -27.5800
            6   C5x C    28.2100  -28.4900
            7   N1x N    28.9100  -27.3700
            8   O5x O    28.2100  -26.1100
            9   C5x C    26.8100  -26.1100
            10  O5x O    28.9800  -29.6100
            11  C1x C    28.1400  -23.7300
            12  C1x C    26.7400  -23.7300
            13  C1y C    26.0400  -24.8500
            14  C1x C    30.8000  -23.6600
            15  C1x C    30.1700  -22.4700
            16  C1x C    28.8400  -22.4700
            17  C1y C    32.1300  -26.3900
            18  C2x C    32.9000  -25.0600
            19  C2x C    32.2000  -23.6600
            20  C1z C    31.1500  -27.3700
            21  C1x C    32.4100  -27.7200
            22  C5a C    31.2200  -28.7700
            23  N1b N    30.1700  -29.4700
            24  O5a O    32.4100  -29.4000
            25  C7a C    23.1000  -31.0100
            26  O6a O    24.2900  -31.6400
            27  O7a O    23.1000  -29.6100
            28  N1b N    24.6400  -24.8500
            29  C7a C    23.9400  -23.6600
            30  O7a O    22.6100  -23.6600
            31  O6a O    24.6400  -22.4700
            32  C1d C    21.9800  -24.8500
            33  C1a C    20.6500  -24.8500
            34  C1a C    22.4700  -26.1800
            35  N1y N    21.9100  -31.7100
            36  C1x C    20.5800  -31.2200
            37  C8y C    19.6700  -32.2700
            38  C8y C    20.4400  -33.4600
            39  C1x C    21.7700  -33.1100
            40  C8x C    18.2700  -32.2700
            41  C8x C    17.6400  -33.4600
            42  C8x C    18.3400  -34.7200
            43  C8y C    19.7400  -34.7200
            44  X   F    20.4400  -35.9100
            45  S4a S    30.1700  -30.8700
            46  C1y C    30.1700  -32.2700
            47  O3c O    31.5700  -30.8700
            48  O3c O    28.7700  -30.8700
            49  C1x C    29.4700  -33.4600
            50  C1x C    30.8700  -33.4600
            51  C1a C    21.2800  -26.0400
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 2
            8     4   9 1
            9     6  10 2
            10   11  12 1
            11   12  13 1
            12   13   9 1
            13   14  15 1
            14   11  16 1
            15   18  19 2
            16   14  19 1
            17   17  20 1
            18   20  21 1
            19   21  17 1
            20   20  22 1 #Down
            21   22  23 1
            22   22  24 2
            23   20   7 1
            24   18  17 1
            25   25  26 2
            26   25  27 1
            27    1  27 1 #Up
            28    3   6 1
            29   16  15 1
            30   13  28 1 #Up
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   32  33 1
            36   32  34 1
            37   25  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   35  39 1
            43   37  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   38  43 1
            48   43  44 1
            49   23  45 1
            50   45  46 1
            51   45  47 2
            52   45  48 2
            53   49  50 1
            54   50  46 1
            55   46  49 1
            56   32  51 1
///
ENTRY       D09885                      Drug
NAME        Danoprevir sodium (USAN)
FORMULA     C35H46FN5O9S. Na
EXACT_MASS  754.2898
MOL_WEIGHT  754.821
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01815
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 916826-48-7
            PubChem: 135626637
            LigandBox: D09885
ATOM        52
            1   Z   Na   25.5788  -32.7853
            2   C1y C    23.8000  -26.8100
            3   C1x C    24.9900  -27.3000
            4   C1y C    25.9000  -26.3200
            5   N1y N    25.2000  -25.1300
            6   C1x C    23.9400  -25.4100
            7   C5x C    27.3000  -26.3200
            8   N1x N    28.0000  -25.2000
            9   O5x O    27.3000  -23.9400
            10  C5x C    25.9000  -23.9400
            11  O5x O    28.0700  -27.4400
            12  C1x C    27.2300  -21.5600
            13  C1x C    25.8300  -21.5600
            14  C1y C    25.1300  -22.6800
            15  C1x C    29.8900  -21.4900
            16  C1x C    29.2600  -20.3000
            17  C1x C    27.9300  -20.3000
            18  C1y C    31.2200  -24.2200
            19  C2x C    31.9900  -22.8900
            20  C2x C    31.2900  -21.4900
            21  C1z C    30.2400  -25.2000
            22  C1x C    31.5000  -25.5500
            23  C5a C    30.3100  -26.6000
            24  N1b N    29.2600  -27.3000
            25  O5a O    31.5000  -27.2300
            26  C7a C    22.1900  -28.8400
            27  O6a O    23.3800  -29.4700
            28  O7a O    22.1900  -27.4400
            29  N1b N    23.7300  -22.6800
            30  C7a C    23.0300  -21.4900
            31  O7a O    21.7000  -21.4900
            32  O6a O    23.7300  -20.3000
            33  C1d C    21.0700  -22.6800
            34  C1a C    19.7400  -22.6800
            35  C1a C    21.5600  -24.0100
            36  N1y N    21.0000  -29.5400
            37  C1x C    19.6700  -29.0500
            38  C8y C    18.7600  -30.1000
            39  C8y C    19.5300  -31.2900
            40  C1x C    20.8600  -30.9400
            41  C8x C    17.3600  -30.1000
            42  C8x C    16.7300  -31.2900
            43  C8x C    17.4300  -32.5500
            44  C8y C    18.8300  -32.5500
            45  X   F    19.5300  -33.7400
            46  S4a S    29.2600  -28.7000
            47  C1y C    29.2600  -30.1000
            48  O3c O    30.6600  -28.7000
            49  O3c O    27.8600  -28.7000
            50  C1x C    28.5600  -31.2900
            51  C1x C    29.9600  -31.2900
            52  C1a C    20.3700  -23.8700
BOND        56
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     2   6 1
            6     7   8 1
            7     9  10 2
            8     5  10 1
            9     7  11 2
            10   12  13 1
            11   13  14 1
            12   14  10 1
            13   15  16 1
            14   12  17 1
            15   19  20 2
            16   15  20 1
            17   18  21 1
            18   21  22 1
            19   22  18 1
            20   21  23 1 #Down
            21   23  24 1
            22   23  25 2
            23   21   8 1
            24   19  18 1
            25   26  27 2
            26   26  28 1
            27    2  28 1 #Up
            28    4   7 1
            29   17  16 1
            30   14  29 1 #Up
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 1
            35   33  34 1
            36   33  35 1
            37   26  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   36  40 1
            43   38  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   39  44 1
            48   44  45 1
            49   24  46 1
            50   46  47 1
            51   46  48 2
            52   46  49 2
            53   50  51 1
            54   51  47 1
            55   47  50 1
            56   33  52 1
///
ENTRY       D09886                      Drug
NAME        Dexpramipexole (USAN/INN)
FORMULA     C10H17N3S
EXACT_MASS  211.1143
MOL_WEIGHT  211.3271
REMARK      Chemical structure group: DG01331
EFFICACY    Dopamine receptor agonist
COMMENT     R(+) enantiomer of Pramipexole [DR:D05575]
            Treatment of amyotrophic lateral sclerosis (ALS)
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
DBLINKS     CAS: 104632-28-2
            PubChem: 135626638
            LigandBox: D09886
ATOM        14
            1   C1y C    18.6900  -21.0700
            2   C1x C    18.6900  -22.4700
            3   C1x C    19.9024  -23.1700
            4   C8y C    21.1149  -22.4700
            5   C8y C    21.1149  -21.0700
            6   C1x C    19.9024  -20.3700
            7   N5x N    22.4464  -22.9026
            8   C8y C    23.2693  -21.7700
            9   S2x S    22.4464  -20.6374
            10  N1a N    24.6400  -21.7700
            11  N1b N    17.4776  -20.3700
            12  C1b C    16.2821  -21.0604
            13  C1b C    15.0947  -20.3749
            14  C1a C    13.9035  -21.0629
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
///
ENTRY       D09887                      Drug
NAME        Dexpramipexole dihydrochloride (USAN)
FORMULA     C10H17N3S. 2HCl. H2O
EXACT_MASS  301.0782
MOL_WEIGHT  302.2642
REMARK      Chemical structure group: DG01331
EFFICACY    Dopamine receptor agonist
COMMENT     R(+) enantiomer of Pramipexole [DR:D05575]
            Treatment of amyotrophic lateral sclerosis (ALS)
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
DBLINKS     CAS: 908244-04-2
            PubChem: 135626639
            LigandBox: D09887
ATOM        17
            1   C1y C    27.0900  -28.2100
            2   C1x C    27.0900  -29.6800
            3   C1x C    28.3500  -30.3800
            4   C8y C    29.5400  -29.6800
            5   C8y C    29.5400  -28.2100
            6   C1x C    28.3500  -27.5100
            7   N5x N    30.8700  -30.1000
            8   C8y C    31.7100  -28.9800
            9   S2x S    30.8700  -27.7900
            10  N1a N    33.1100  -28.9800
            11  N1b N    25.9000  -27.5100
            12  C1b C    24.7100  -28.2100
            13  C1b C    23.5200  -27.5100
            14  C1a C    22.3300  -28.2100
            15  X   Cl   23.1000  -32.2700
            16  O0  O    27.5100  -32.2000
            17  X   Cl   23.1000  -32.2700
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    1  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
BRACKET     1    21.8400  -32.7600   21.8400  -31.6400
            1    23.8000  -31.6400   23.8000  -32.7600
            1  2
  ORIGINAL  1   15
  REPEAT    1   17
///
ENTRY       D09888                      Drug
NAME        Drozitumab (USAN/INN)
FORMULA     C6334H9792N1700O2000S42
EXACT_MASS  143014.5047
MOL_WEIGHT  143102.4423
SEQUENCE    (Heavy chain)
            EVQLVQSGGG VERPGGSLRL SCAASGFTFD DYAMSWVRQA PGKGLEWVSG INWQGGSTGY
            ADSVKGRVTI SRDNAKNSLY LQMNSLRAED TAVYYCAKIL GAGRGWYFDY WGKGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            SELTQDPAVS VALGQTVRIT CSGDSLRSYY ASWYQQKPGQ APVLVIYGAN NRPSGIPDRF
            SGSSSGNTAS LTITGAQAED EADYYCNSAD SSGNHVVFGG GTKLTVLGQP KAAPSVTLFP
            PSSEELQANK ATLVCLISDF YPGAVTVAWK ADSSPVKAGV ETTTPSKQSN NKYAASSYLS
            LTPEQWKSHK SYSCQVTHEG STVEKTVAPT ECS
            (Disulfide bridge: H22-H96, H148-H204, H265-H325, H371-H429, H230-H'230, H233-H'233, L21-L86, L135-L194, H224-L212)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-TRAIL receptor 2 antibody
COMMENT     Monoclonal antibody
TARGET      TNFRSF10B (TRAILR2, CD262) [HSA:8795] [KO:K04722]
DBLINKS     CAS: 912628-39-8
            PubChem: 124490605
///
ENTRY       D09889                      Drug
NAME        Dulaglutide (USAN/INN);
            Dulaglutide (genetical recombination) (JAN);
            Trulicity (TN)
FORMULA     C2646H4044N704O836S18
EXACT_MASS  59633.0544
MOL_WEIGHT  59669.8068
SEQUENCE    HGEGTFTSDV SSYLEEQAAK EFIAWLVKGG GGGGGSGGGG SGGGGSAESK YGPPCPPCPA
            PEAAGGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP
            REEQFNSTYR VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL
            PPSQEEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT
            VDKSRWQEGN VFSCSVMHEA LHNHYTQKSL SLSLG
            (Disulfide bridge: 90-150, 196-254, 55-55', 58-58')
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: A10BJ05
            Product: D09889<JP/US>
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Fc fusion protein of GLP-1 [HSA:2641] [KO:K05259] analog
            Treatment of type II diabetes
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 923950-08-7
            PubChem: 124490606
///
ENTRY       D09890                      Drug
NAME        Edivoxetine (USAN/INN)
FORMULA     C18H26FNO4
EXACT_MASS  339.1846
MOL_WEIGHT  339.4017
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      Chemical structure group: DG01310
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
COMMENT     Treatment of depression and attention deficit disorder
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 1194508-25-2
            PubChem: 135626640
            LigandBox: D09890
ATOM        24
            1   C8x C    20.8600  -20.7900
            2   C8x C    20.8600  -19.3900
            3   C8y C    22.0500  -18.6900
            4   C8y C    23.3100  -19.3900
            5   C8x C    23.3100  -20.7900
            6   C8y C    22.0500  -21.4900
            7   C1b C    24.5000  -18.6900
            8   C1d C    25.6900  -19.3900
            9   C1y C    25.6900  -20.7900
            10  C1x C    24.5000  -21.4900
            11  C1x C    26.9500  -21.4900
            12  C1x C    26.9500  -22.8900
            13  O2x O    25.6900  -23.5900
            14  C1x C    24.5000  -22.8900
            15  O2a O    22.0500  -17.2900
            16  X   F    22.0500  -22.8900
            17  C1a C    23.3100  -16.5900
            18  C1y C    26.9500  -18.6900
            19  O2x O    26.9500  -17.2900
            20  C1x C    28.1400  -16.5900
            21  C1x C    29.3300  -17.2900
            22  N1x N    29.3300  -18.6900
            23  C1x C    28.1400  -19.3900
            24  O1a O    26.9500  -20.0900
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    3  15 1
            17    6  16 1
            18   15  17 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26    8  24 1 #Up
///
ENTRY       D09891                      Drug
NAME        Edivoxetine hydrochloride (USAN)
FORMULA     C18H26FNO4. HCl
EXACT_MASS  375.1613
MOL_WEIGHT  375.8627
CLASS       Neuropsychiatric agent
             DG03085  Selective norepinephrine reuptake inhibitor (NRI)
REMARK      Chemical structure group: DG01310
EFFICACY    Antidepressant, Selective noradrenaline reuptake inhibitor (NRI)
COMMENT     Treatment of depression and attention deficit disorder
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 1194374-05-4
            PubChem: 135626641
            LigandBox: D09891
ATOM        25
            1   C8x C    20.5100  -20.7900
            2   C8x C    20.5100  -19.4600
            3   C8y C    21.7000  -18.7600
            4   C8y C    22.9600  -19.4600
            5   C8x C    22.9600  -20.7900
            6   C8y C    21.7000  -21.4900
            7   C1b C    24.1500  -18.7600
            8   C1d C    25.3400  -19.4600
            9   C1y C    25.3400  -20.7900
            10  C1x C    24.1500  -21.4900
            11  C1x C    26.5300  -21.4900
            12  C1x C    26.5300  -22.8900
            13  O2x O    25.3400  -23.5900
            14  C1x C    24.1500  -22.8900
            15  O2a O    21.7000  -17.3600
            16  X   F    21.7000  -22.8900
            17  C1a C    22.9600  -16.6600
            18  C1y C    26.5300  -18.7600
            19  O2x O    26.5300  -17.3600
            20  C1x C    27.7200  -16.6600
            21  C1x C    28.9100  -17.3600
            22  N1x N    28.9100  -18.7600
            23  C1x C    27.7200  -19.4600
            24  O1a O    26.5300  -20.0900
            25  X   Cl   29.8200  -22.5400
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    3  15 1
            17    6  16 1
            18   15  17 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26    8  24 1 #Up
///
ENTRY       D09892                      Drug
NAME        Egaptivon pegol (USAN)
FORMULA     C413H546N144O275P40S(C2H4O)n
SEQUENCE    gcgugcagug ccuucggccg tgcggtgccu ccgucacgct
EFFICACY    Antithrombotic
COMMENT     Treatment of platelet dysfunction disorders, including TTP and von Willebrand disease type 2b
DBLINKS     CAS: 934868-74-3
            PubChem: 124490607
///
ENTRY       D09893                      Drug
NAME        Eliglustat (USAN/INN)
FORMULA     C23H36N2O4
EXACT_MASS  404.2675
MOL_WEIGHT  404.5429
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: A16AX10
            Chemical structure group: DG00148
            Product (DG00148): D09894<JP/US>
EFFICACY    Glucosylceramide synthase inhibitor
COMMENT     Treatment of lysosomal storage disorders
TARGET      UGCG [HSA:7357] [KO:K00720]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 491833-29-5
            PubChem: 135626642
            ChEBI: 82752
            LigandBox: D09893
ATOM        29
            1   C8y C    31.6400  -19.6700
            2   C8y C    31.6400  -21.0700
            3   O2x O    32.8300  -21.7700
            4   C1x C    34.0900  -21.0700
            5   C1x C    34.0900  -19.6700
            6   O2x O    32.8300  -18.9700
            7   C8x C    30.4500  -18.9700
            8   C8x C    29.1900  -19.6700
            9   C8y C    29.1900  -21.0700
            10  C8x C    30.4500  -21.7700
            11  C1c C    28.0000  -21.7700
            12  C1c C    26.8100  -21.0700
            13  N1b N    25.6200  -21.7700
            14  C1b C    26.8100  -19.6700
            15  C5a C    24.4300  -21.0700
            16  C1b C    23.2400  -21.7700
            17  O5a O    24.4300  -19.6700
            18  C1b C    22.0500  -21.0700
            19  C1b C    20.8600  -21.7700
            20  C1b C    19.6700  -21.0700
            21  C1b C    18.4800  -21.7700
            22  C1b C    17.2900  -21.0700
            23  C1a C    16.1000  -21.7700
            24  O1a O    28.0000  -23.1700
            25  C1x C    27.9300  -17.4300
            26  N1y N    27.9300  -18.8300
            27  C1x C    29.2600  -19.2500
            28  C1x C    30.1000  -18.1300
            29  C1x C    29.2600  -17.0100
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1 #Down
            16   13  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   11  24 1 #Up
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  14 1
///
ENTRY       D09894                      Drug
NAME        Eliglustat tartrate (JAN/USAN);
            Eliglustat hemitartrate;
            Cerdelga (TN)
FORMULA     (C23H36N2O4)2. C4H6O6
EXACT_MASS  958.5515
MOL_WEIGHT  959.1727
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 3999
            ATC code: A16AX10
            Chemical structure group: DG00148
            Product (DG00148): D09894<JP/US>
EFFICACY    Lysosomal storage disease treatment, Glucosylceramide synthase inhibitor
  DISEASE   Gaucher disease type 1 [DS:H00126]
TARGET      UGCG [HSA:7357] [KO:K00720]
  NETWORK   N10018  UGCG inhibitor for deficient GBA
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 928659-70-5
            PubChem: 135626643
            ChEBI: 83353
            LigandBox: D09894
ATOM        68
            1   C6a C    32.0600  -24.9200
            2   C1c C    33.2500  -25.6200
            3   O6a O    30.8700  -25.6200
            4   C1c C    34.4400  -24.9200
            5   C6a C    35.6300  -25.6200
            6   O6a O    36.8200  -24.9200
            7   O6a O    32.0600  -23.5200
            8   O6a O    35.6300  -27.0200
            9   O1a O    33.2500  -27.0200
            10  O1a O    34.4400  -23.5200
            11  C8y C    25.6900  -25.2000
            12  C8y C    25.6900  -26.6000
            13  O2x O    26.8800  -27.3000
            14  C1x C    28.1400  -26.6000
            15  C1x C    28.1400  -25.2000
            16  O2x O    26.8800  -24.5000
            17  C8x C    24.5000  -24.5000
            18  C8x C    23.2400  -25.2000
            19  C8y C    23.2400  -26.6000
            20  C8x C    24.5000  -27.3000
            21  C1c C    22.0500  -27.3000
            22  C1c C    20.8600  -26.6000
            23  N1b N    19.6700  -27.3000
            24  C1b C    20.8600  -25.2000
            25  C5a C    18.4800  -26.6000
            26  C1b C    17.2900  -27.3000
            27  O5a O    18.4800  -25.2000
            28  C1b C    16.1000  -26.6000
            29  C1b C    14.9100  -27.3000
            30  C1b C    13.7200  -26.6000
            31  C1b C    12.5300  -27.3000
            32  C1b C    11.3400  -26.6000
            33  C1a C    10.1500  -27.3000
            34  O1a O    22.0500  -28.7000
            35  C1x C    21.9800  -22.9600
            36  N1y N    21.9800  -24.3600
            37  C1x C    23.3100  -24.7800
            38  C1x C    24.1500  -23.6600
            39  C1x C    23.3100  -22.5400
            40  C8y C    25.6900  -25.2000
            41  C8y C    25.6900  -26.6000
            42  O2x O    26.8800  -27.3000
            43  C1x C    28.1400  -26.6000
            44  C1x C    28.1400  -25.2000
            45  O2x O    26.8800  -24.5000
            46  C8x C    24.5000  -27.3000
            47  C8y C    23.2400  -26.6000
            48  C8x C    23.2400  -25.2000
            49  C8x C    24.5000  -24.5000
            50  C1c C    22.0500  -27.3000
            51  C1c C    20.8600  -26.6000
            52  N1b N    19.6700  -27.3000
            53  C5a C    18.4800  -26.6000
            54  C1b C    17.2900  -27.3000
            55  C1b C    16.1000  -26.6000
            56  C1b C    14.9100  -27.3000
            57  C1b C    13.7200  -26.6000
            58  C1b C    12.5300  -27.3000
            59  C1b C    11.3400  -26.6000
            60  C1a C    10.1500  -27.3000
            61  O5a O    18.4800  -25.2000
            62  C1b C    20.8600  -25.2000
            63  N1y N    21.9800  -24.3600
            64  C1x C    21.9800  -22.9600
            65  C1x C    23.3100  -22.5400
            66  C1x C    24.1500  -23.6600
            67  C1x C    23.3100  -24.7800
            68  O1a O    22.0500  -28.7000
BOND        71
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 2
            7     5   8 2
            8     2   9 1 #Up
            9     4  10 1 #Up
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   11  16 1
            16   11  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   12  20 2
            21   19  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 1 #Down
            25   23  25 1
            26   25  26 1
            27   25  27 2
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   21  34 1 #Up
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   35  39 1
            40   36  24 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   40  45 1
            47   40  49 2
            48   49  48 1
            49   48  47 2
            50   47  46 1
            51   41  46 2
            52   47  50 1
            53   50  51 1
            54   51  52 1
            55   51  62 1 #Down
            56   52  53 1
            57   53  54 1
            58   53  61 2
            59   54  55 1
            60   55  56 1
            61   56  57 1
            62   57  58 1
            63   58  59 1
            64   59  60 1
            65   50  68 1 #Up
            66   64  63 1
            67   63  67 1
            68   67  66 1
            69   66  65 1
            70   64  65 1
            71   63  62 1
BRACKET     1     7.9800  -29.4000    7.9800  -21.2800
            1    28.4900  -21.2800   28.4900  -29.4000
            1  2
  ORIGINAL  1   11  12  13  14  15  16  20  19  18  17  21  22  23  25  26  28
            1   29  30  31  32  33  27  24  36  35  39  38  37  34
  REPEAT    1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60  61  62  63  64  65  66  67  68
///
ENTRY       D09895                      Drug
NAME        Emepepimut-S (USAN);
            Stimuvax (TN)
EFFICACY    Antineoplastic
COMMENT     liposomal cancer vaccine
TARGET      MUC1 (CD227) [HSA:4582] [KO:K06568]
DBLINKS     CAS: 1225284-76-3
            PubChem: 124490608
///
ENTRY       D09896                      Drug
NAME        Enavatuzumab (USAN/INN)
FORMULA     C6494H10004N1720O2038S48
EXACT_MASS  146227.8643
MOL_WEIGHT  146318.3388
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYWMSWVRQA PGKGLEWVAE IRLKSDNYAT
            HYAESVKGRF TISRDDSKNS LYLQMNSLRA EDTAVYYCTG YYADAMDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSVS TSSYSYMHWY QQKPGKAPKL LIKYASNLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQHSWEIPY TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H98, H146-H202, H263-H323, H369-H427, H228-H'228, H231-H'231, L23-L92, L138-L198, H222-L218)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of solid tumors
TARGET      TNFRSF12A (TWEAKR, CD266) [HSA:51330] [KO:K05149]
DBLINKS     CAS: 1062149-33-0
            PubChem: 124490609
///
ENTRY       D09897                      Drug
NAME        Enokizumab (USAN/INN)
FORMULA     C6496H10000N1704O2038S44
EXACT_MASS  145895.8955
MOL_WEIGHT  145985.9612
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS YYWIEWVRQA PGQGLEWMGE ILPGSGTTNP
            NEKFKGRVTI TADESTSTAY MELSSLRSED TAVYYCARAD YYGSDYVKFD YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQHVI THVTWYQQKP GKAPKLLIYG TSYSYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ FYEYPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H266-H326, H372-H430, H231-H'231, 234-H'234, L23-L88, L134-L194, H225-L214)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Antiasthmatic, Anti-IL-9 antibody
COMMENT     Monoclonal antibody
TARGET      IL9 [HSA:3578] [KO:K05432]
DBLINKS     CAS: 909875-08-7
            PubChem: 124490610
///
ENTRY       D09898                      Drug
NAME        Ensituximab (USAN/INN)
FORMULA     C6342H9800N1678O1985S46
EXACT_MASS  142698.4643
MOL_WEIGHT  142786.713
SEQUENCE    (Heavy chain)
            QVQLKESGPD LVAPSQSLSI TCTVSGFSLS KFGVNWVRQP PGKGLEWLGV IWGDGSTSYN
            SGLISRLSIS KENSKSQVFL KLNSLQADDT ATYYCVKPGG DYWGHGTSVT VSSASTKGPS
            VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGPYSLSS
            VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL LGGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS RDELTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTM PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS
            CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            QVVLTQSPVI MSASPGEKVT MTCSASSSIS YMYWYQQKPG TSPKRWIYDT SKLASGVPAR
            FSGSGSGTSY SLTISNMEAG DAATYYCHQR DSYPWTFGGG TNLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H95, H140-H196, H257-H317, H363-H421, H222-H'222, H225-H'225, L23-L87, L133-L193, H216-L213)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1092658-06-4
            PubChem: 124490611
///
ENTRY       D09899                      Drug
NAME        Erteberel (USAN/INN)
FORMULA     C18H18O3
EXACT_MASS  282.1256
MOL_WEIGHT  282.3337
CLASS       Hormonal agent
             DG01584  Estrogen receptor agonist
              DG01630  beta-Estrogen receptor agonist
EFFICACY    Antipsychotic, Estrogen receptor beta agonist
COMMENT     Treatment of schizophrenia
TARGET      NR3A2 (ESR2) [HSA:2100] [KO:K08551]
DBLINKS     CAS: 533884-09-2
            PubChem: 135626644
            PDB-CCD: I0G
            LigandBox: D09899
ATOM        21
            1   C8x C    17.9200  -31.1500
            2   C8y C    17.9200  -32.5500
            3   C8x C    19.1100  -33.2500
            4   C8y C    20.3700  -32.5500
            5   C8y C    20.3700  -31.1500
            6   C8x C    19.1100  -30.4500
            7   C1y C    21.5600  -33.2500
            8   C1y C    22.7500  -32.5500
            9   C1y C    22.7500  -31.1500
            10  O2x O    21.5600  -30.4500
            11  C8y C    23.9400  -30.4500
            12  C8x C    25.1300  -31.1500
            13  C8x C    26.3900  -30.4500
            14  C8y C    26.3900  -29.0500
            15  C8x C    25.2000  -28.3500
            16  C8x C    23.9400  -29.0500
            17  C1x C    21.8580  -34.5981
            18  C1x C    23.2322  -34.7312
            19  C1x C    23.7835  -33.4655
            20  O1a O    16.7047  -33.2451
            21  O1a O    27.6053  -28.3549
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Up
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19    7  17 1
            20   17  18 1
            21   18  19 1
            22    8  19 1
            23    2  20 1
            24   14  21 1
///
ENTRY       D09900                      Drug
NAME        Eteplirsen (USAN/INN);
            Exondys 51 (TN)
FORMULA     C364H569N177O122P30
EXACT_MASS  10300.589
MOL_WEIGHT  10305.7382
SEQUENCE    cuccaacauc aaggaagaug gcauuucuag
REMARK      ATC code: M09AX06
            Product: D09900<US>
EFFICACY    Translation inhibitor
  DISEASE   Duchenne muscular dystrophy (DMD variant amenable to exon 51 skipping) [DS:H01963]
COMMENT     Antisense oligonucleotide
            Treatment of Duchenne muscular dystrophy
TARGET      DMD* [HSA_VAR:1756v1] [HSA:1756] [KO:K10366] (pre-mRNA exon51)
DBLINKS     CAS: 1173755-55-9
            PubChem: 124490612
///
ENTRY       D09901                      Drug
NAME        Etrolizumab (USAN/INN)
FORMULA     C6396H9874N1702O2010S42
EXACT_MASS  144029.1017
MOL_WEIGHT  144117.7642
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFFIT NNYWGWVRQA PGKGLEWVGY ISYSGSTSYN
            PSLKSRFTIS RDTSKNTFYL QMNSLRAEDT AVYYCARTGS SGYFDFWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASESVD DLLHWYQQKP GKAPKLLIKY ASQSISGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ GNSLPNTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H144-H200, H261-H321, H367-H425, H226-H'226, H229-H'229, L23-L88, L134-L194, H220-L214)
  TYPE      Peptide
EFFICACY    Anti-inflammatory
COMMENT     Monoclonal antibody
            Treatment of inflammatory bowel disease
TARGET      ITGB7 [HSA:3695] [KO:K06590]
DBLINKS     CAS: 1044758-60-2
            PubChem: 124490613
///
ENTRY       D09902                      Drug
NAME        Florbenazine F 18 (USAN)
FORMULA     C21H32FNO3
EXACT_MASS  364.2392
MOL_WEIGHT  365.4821
EFFICACY    Diagnostic aid
DBLINKS     CAS: 956903-29-0
            PubChem: 135626645
            LigandBox: D09902
ATOM        26
            1   C1x C    26.8948  -19.0318
            2   C1y C    26.8948  -20.4359
            3   N1y N    28.1108  -21.1380
            4   C1x C    29.3269  -20.4359
            5   C1y C    29.3269  -19.0318
            6   C1y C    28.1108  -18.3298
            7   C8y C    25.6789  -21.1380
            8   C8y C    25.6789  -22.5421
            9   C1x C    26.8948  -23.2442
            10  C1x C    28.1108  -22.5421
            11  C8x C    24.4628  -20.4359
            12  C8y C    23.2469  -21.1380
            13  C8y C    23.2469  -22.5421
            14  C8x C    24.4628  -23.2442
            15  O2a O    22.0288  -20.4347
            16  C1a C    20.8288  -21.1278
            17  O2a O    22.0288  -23.2454
            18  C1b C    20.8288  -22.5523
            19  C1b C    19.6385  -23.2395
            20  C1b C    18.4435  -22.5493
            21  X   F    17.2506  -23.2380
            22  O1a O    28.1108  -16.9259
            23  C1b C    30.5616  -18.3187
            24  C1c C    31.7703  -19.0165
            25  C1a C    32.9561  -18.3317
            26  C1a C    31.7707  -20.4355
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    8  14 1
            17   12  15 1
            18   15  16 1
            19   13  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24    6  22 1 #Up
            25    5  23 1 #Down
            26   23  24 1
            27   24  25 1
            28   24  26 1
///
ENTRY       D09903                      Drug
NAME        Fluciclatide F 18 (USAN/INN)
FORMULA     C75H115FN18O27S3
EXACT_MASS  1813.7351
MOL_WEIGHT  1816.0134
EFFICACY    Diagnostic aid, Radioactive agent
TARGET      ITGAV-ITGB3/ITGB5 [HSA:3685 3690 3693] [KO:K06487 K06493 K06588]
DBLINKS     CAS: 879894-01-6
            PubChem: 135626646
            LigandBox: D09903
ATOM        124
            1   N1x N    25.9700  -21.3500
            2   C5x C    24.7800  -20.6500
            3   C5x C    22.2600  -24.9200
            4   C1y C    23.5200  -25.6200
            5   N1x N    23.5200  -27.0200
            6   C5x C    24.7800  -27.7200
            7   C1y C    30.8700  -25.6200
            8   N1x N    29.6100  -24.9200
            9   C1y C    24.7800  -29.1200
            10  N1x N    25.9700  -29.8200
            11  C5x C    27.2300  -29.1200
            12  C1x C    28.4200  -29.8200
            13  S2x S    29.6100  -29.1200
            14  O5x O    21.0700  -25.6200
            15  O5x O    25.9700  -27.0200
            16  C1b C    23.5200  -29.8200
            17  O5x O    27.2300  -27.7200
            18  N1x N    31.9900  -27.7200
            19  C1y C    31.9900  -29.1200
            20  C1x C    30.8000  -29.8200
            21  C5a C    33.1800  -29.8200
            22  N1b N    34.3700  -29.1200
            23  C1b C    35.5600  -29.8200
            24  C5x C    30.8700  -27.0200
            25  O5x O    29.6800  -27.7200
            26  C1b C    32.0600  -24.9200
            27  C8y C    32.0600  -23.4500
            28  C8x C    33.2500  -22.7500
            29  C8x C    33.2500  -21.3500
            30  C8x C    32.0600  -20.6500
            31  C8x C    30.8700  -21.3500
            32  C8x C    30.8700  -22.7500
            33  N1x N    22.2600  -23.4500
            34  C1y C    21.0700  -22.7500
            35  C5x C    21.0700  -21.3500
            36  N1x N    22.2600  -20.6500
            37  C1x C    23.4500  -21.3500
            38  C1b C    19.8800  -23.4500
            39  C1b C    18.6900  -22.7500
            40  C1b C    17.5000  -23.4500
            41  N1b N    16.3100  -22.7500
            42  O5x O    19.8800  -20.6500
            43  C1x C    24.7800  -24.9200
            44  S3x S    24.7800  -23.4500
            45  O5x O    24.7800  -19.2500
            46  C1y C    27.1600  -20.6500
            47  C5x C    28.3500  -21.3500
            48  N1x N    28.3500  -22.7500
            49  C1b C    27.1600  -19.2500
            50  C6a C    28.3500  -18.5500
            51  O6a O    29.5400  -19.2500
            52  O6a O    28.3500  -17.1500
            53  O5x O    29.5400  -20.6500
            54  C2c C    15.0500  -23.4500
            55  N1a N    13.8600  -22.7500
            56  N2a N    15.1200  -24.9200
            57  C1b C    22.2600  -29.1200
            58  C1b C    21.1400  -29.8200
            59  C1b C    19.8800  -29.1900
            60  N1b N    18.6900  -29.8200
            61  C5a C    18.6900  -31.2200
            62  O5a O    17.5000  -31.9200
            63  C1b C    19.9500  -31.9900
            64  O2a O    21.1400  -31.2900
            65  C1b C    22.3300  -31.9200
            66  C5a C    22.3300  -33.3200
            67  N1b N    23.5200  -34.0200
            68  O5a O    21.1400  -34.0900
            69  C1b C    24.7800  -33.3200
            70  C1b C    25.9700  -34.0200
            71  O2a O    27.1600  -33.3900
            72  C1b C    28.4200  -34.0200
            73  C1b C    29.6100  -33.3900
            74  O2a O    30.8000  -34.0200
            75  C1b C    31.9900  -33.3200
            76  C1b C    33.1800  -34.0200
            77  O2a O    34.4400  -33.3200
            78  C1b C    35.6300  -34.0200
            79  C1b C    35.6300  -35.4900
            80  O2a O    34.4400  -36.1200
            81  C1b C    33.2500  -35.4900
            82  C1b C    32.0600  -36.1200
            83  O2a O    30.8700  -35.4900
            84  C1b C    29.6800  -36.1200
            85  C1b C    28.4900  -35.4900
            86  N1b N    27.3000  -36.1200
            87  C5a C    27.3000  -37.5900
            88  O5a O    26.1100  -38.2200
            89  C1b C    28.4900  -38.2900
            90  O2a O    29.7500  -37.5900
            91  N2b N    30.9400  -38.2900
            92  C2b C    32.1300  -37.5900
            93  C8y C    33.3200  -38.2900
            94  C8x C    34.5100  -37.5900
            95  C8x C    33.3200  -39.6900
            96  C8x C    34.5100  -40.4600
            97  C8y C    35.7000  -39.6900
            98  C8x C    35.7000  -38.2900
            99  X   F    37.1700  -40.7400
            100 O5a O    33.1800  -31.2200
            101 C1b C    36.8200  -29.1200
            102 O2a O    38.0100  -29.8200
            103 C1b C    39.2000  -29.1900
            104 C1b C    40.4600  -29.8200
            105 O2a O    41.6500  -29.1900
            106 C1b C    41.6500  -27.7900
            107 C1b C    40.4600  -27.0900
            108 O2a O    39.2000  -27.7900
            109 C1b C    37.9400  -27.0900
            110 C1b C    36.7500  -27.7900
            111 N1b N    35.5600  -27.0900
            112 C5a C    35.5600  -25.6900
            113 C1b C    36.8200  -24.9900
            114 O5a O    34.3700  -24.9900
            115 O2a O    38.0100  -25.6900
            116 C1b C    39.2000  -24.9900
            117 C5a C    39.2000  -23.5200
            118 O5a O    40.4600  -22.8200
            119 N1a N    37.9400  -22.8200
            120 C1y C    27.1600  -23.4500
            121 C5x C    28.2100  -24.9200
            122 O5x O    27.0200  -25.6200
            123 C1x C    25.9700  -22.7500
            124 S3x S    25.9700  -24.1500
BOND        127
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     7   8 1
            6     6   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11    3  14 2
            12    6  15 2
            13    9  16 1 #Up
            14   11  17 2
            15   18  19 1
            16   19  20 1
            17   20  13 1
            18   19  21 1 #Down
            19   21  22 1
            20   22  23 1
            21    7  24 1
            22   24  18 1
            23   24  25 2
            24    7  26 1 #Up
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   27  32 1
            32    3  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37   2 1
            38   34  38 1 #Up
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   35  42 2
            43    4  43 1 #Down
            44   43  44 1
            45    2  45 2
            46    1  46 1
            47   46  47 1
            48   47  48 1
            49   46  49 1 #Up
            50   49  50 1
            51   50  51 1
            52   50  52 2
            53   47  53 2
            54   41  54 1
            55   54  55 1
            56   54  56 2
            57   16  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 2
            63   61  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   66  68 2
            69   67  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   75  76 1
            77   76  77 1
            78   77  78 1
            79   78  79 1
            80   79  80 1
            81   80  81 1
            82   81  82 1
            83   82  83 1
            84   83  84 1
            85   84  85 1
            86   85  86 1
            87   86  87 1
            88   87  88 2
            89   87  89 1
            90   89  90 1
            91   90  91 1
            92   91  92 2
            93   92  93 1
            94   93  94 1
            95   93  95 2
            96   95  96 1
            97   96  97 2
            98   97  98 1
            99   98  94 2
            100  97  99 1
            101  21 100 2
            102  23 101 1
            103 101 102 1
            104 102 103 1
            105 103 104 1
            106 104 105 1
            107 105 106 1
            108 106 107 1
            109 107 108 1
            110 108 109 1
            111 109 110 1
            112 110 111 1
            113 111 112 1
            114 112 113 1
            115 112 114 2
            116 113 115 1
            117 115 116 1
            118 116 117 1
            119 117 118 2
            120 117 119 1
            121  48 120 1
            122   8 121 1
            123 121 120 1
            124 121 122 2
            125 120 123 1 #Down
            126 123 124 1
            127 124  44 1
///
ENTRY       D09904                      Drug
NAME        Forigerimod (USAN/INN)
FORMULA     C117H181N34O32PS
EXACT_MASS  2637.3039
MOL_WEIGHT  2638.9364
SEQUENCE    Arg Ile His Met Val Tyr Ser Lys Arg Ser Gly Lys Pro Arg Gly Tyr
            Ala Phe Ile Glu Tyr (Modification: 10-phosphono)
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Treatment of systemic lupus erythematosus (SLE)
DBLINKS     CAS: 497156-60-2
            PubChem: 135626647
ATOM        185
            1   C8y C     8.4700  -20.9300
            2   C1b C     9.6600  -20.2300
            3   C1c C    10.9200  -20.9300
            4   N1b N    12.1100  -20.2300
            5   C5a C    13.3000  -20.9300
            6   C1c C    14.5600  -20.2300
            7   N1b N    15.7500  -20.9300
            8   C5a C    16.9400  -20.2300
            9   C1c C    18.2000  -20.9300
            10  N1b N    19.3900  -20.2300
            11  C5a C    20.5800  -20.9300
            12  C1c C    21.8400  -20.2300
            13  N1b N    23.0300  -20.9300
            14  C5a C    24.2200  -20.2300
            15  C1c C    25.4100  -20.9300
            16  N1b N    26.6700  -20.2300
            17  C5a C    27.8600  -20.9300
            18  C1c C    29.0500  -20.2300
            19  N1b N    30.3100  -20.9300
            20  C5a C    31.5000  -20.2300
            21  C1b C    32.6900  -20.9300
            22  N1b N    33.9500  -20.2300
            23  C5a C    35.1400  -20.9300
            24  C1c C    36.3300  -20.2300
            25  N1b N    37.5900  -20.9300
            26  C6a C    10.9200  -22.3300
            27  O6a O    12.1100  -23.0300
            28  O6a O     9.7300  -23.0300
            29  O5a O    13.3000  -22.3300
            30  C1b C    14.5600  -18.8300
            31  C1b C    13.3700  -18.1300
            32  O5a O    16.9400  -18.8300
            33  C1c C    18.2000  -22.3300
            34  C1a C    19.3900  -23.0300
            35  C1b C    17.0100  -23.0300
            36  O5a O    20.5800  -22.3300
            37  C6a C    13.3700  -16.7300
            38  O6a O    14.5600  -16.0300
            39  O6a O    12.1800  -16.0300
            40  C1a C    17.0100  -24.4300
            41  C1b C    21.8400  -18.8300
            42  C8y C    20.6500  -18.1300
            43  C8x C    20.6500  -16.7300
            44  C8x C    19.3900  -16.0300
            45  C8x C    18.2000  -16.7300
            46  C8x C    18.2000  -18.1300
            47  C8x C    19.3900  -18.8300
            48  O5a O    24.2200  -18.8300
            49  C1a C    25.4100  -22.3300
            50  O5a O    27.8600  -22.3300
            51  C1b C    29.0500  -18.8300
            52  C8y C    27.8600  -18.1300
            53  C8x C    27.8600  -16.7300
            54  C8x C    26.6000  -16.0300
            55  C8y C    25.4100  -16.7300
            56  C8x C    25.4100  -18.1300
            57  C8x C    26.6000  -18.8300
            58  O1a O    24.2200  -16.0300
            59  O5a O    31.5000  -18.8300
            60  O5a O    35.1400  -22.3300
            61  C1b C    36.3300  -18.8300
            62  C1b C    35.1400  -18.1300
            63  C1b C    35.1400  -16.7300
            64  N1b N    33.9500  -16.0300
            65  C2c C    32.7600  -16.7300
            66  N1a N    31.5700  -16.0300
            67  N2a N    32.7600  -18.1300
            68  C5a C    38.7800  -20.2300
            69  C1y C    38.7800  -18.8300
            70  O5a O    39.9700  -20.9300
            71  N1y N    39.9000  -17.9900
            72  C1x C    39.4800  -16.7300
            73  C1x C    38.0800  -16.7300
            74  C1x C    37.6600  -17.9900
            75  C5a C    41.0900  -18.6900
            76  C1c C    42.2800  -17.9900
            77  O5a O    41.0900  -20.0900
            78  N1b N    43.4700  -18.6900
            79  C5a C    44.6600  -17.9900
            80  C1b C    42.2800  -16.5900
            81  C1b C    41.0900  -15.8900
            82  C1b C    41.0900  -14.4900
            83  C1b C    39.8300  -13.7900
            84  N1a N    38.6400  -14.4900
            85  C1b C    45.8500  -18.6900
            86  N1b N    47.0400  -17.9900
            87  C5a C    48.3000  -18.6900
            88  O5a O    44.6600  -16.5900
            89  C1c C    49.4900  -17.9200
            90  O5a O    48.3000  -20.0900
            91  N1b N    50.6800  -18.6200
            92  C1b C    49.4900  -16.5200
            93  O2b O    48.3000  -15.8200
            94  P1b P    48.3000  -14.4200
            95  O1c O    48.3000  -13.0200
            96  O1c O    49.7000  -14.4200
            97  O1c O    46.9000  -14.4200
            98  C5a C    51.8700  -17.9200
            99  C1c C    53.0600  -18.6200
            100 O5a O    51.8700  -16.5200
            101 N1b N    54.2500  -17.9200
            102 C1b C    53.0600  -20.0200
            103 C1b C    51.8000  -20.6500
            104 C1b C    51.8000  -22.0500
            105 N1b N    50.6100  -22.7500
            106 C2c C    49.4200  -22.0500
            107 N1a N    48.2300  -22.7500
            108 N2a N    49.4200  -20.6500
            109 C5a C    55.5100  -18.6200
            110 C1c C    56.7000  -17.8500
            111 O5a O    55.5100  -20.0200
            112 N1b N    57.8900  -18.5500
            113 C1b C    56.7000  -16.4500
            114 C1b C    55.5100  -15.7500
            115 C1b C    55.5100  -14.3500
            116 C1b C    54.2500  -13.6500
            117 N1a N    53.0600  -14.3500
            118 C5a C    59.0800  -17.8500
            119 C1c C    60.2700  -18.5500
            120 O5a O    59.0800  -16.4500
            121 N1b N    61.4600  -17.8500
            122 C5a C    62.7200  -18.5500
            123 C1c C    63.9100  -17.7800
            124 N1b N    65.1000  -18.4800
            125 C1b C    60.2700  -19.9500
            126 O1a O    59.0100  -20.5800
            127 O5a O    62.7200  -19.9500
            128 C1b C    63.9100  -16.3800
            129 C8y C    62.7200  -15.6800
            130 C8x C    62.7200  -14.2800
            131 C8x C    61.4600  -13.5800
            132 C8y C    60.2700  -14.2800
            133 C8x C    60.2700  -15.6800
            134 C8x C    61.4600  -16.3800
            135 O1a O    59.0800  -13.5800
            136 C5a C    66.2900  -17.7800
            137 C1c C    67.4800  -18.4800
            138 N1b N    68.6700  -17.7800
            139 C5a C    69.9300  -18.4800
            140 O5a O    66.2900  -16.3800
            141 C1c C    67.4800  -19.8800
            142 C1a C    66.2900  -20.5800
            143 C1a C    68.7400  -20.5800
            144 O5a O    69.9300  -19.8800
            145 C1c C    71.1200  -17.7100
            146 N1b N    72.3100  -18.4100
            147 C1b C    71.1200  -16.3100
            148 C1b C    69.8600  -15.6100
            149 S2a S    69.8600  -14.2100
            150 C1a C    68.6700  -13.5100
            151 C5a C    73.5000  -17.7100
            152 C1c C    74.6900  -18.4100
            153 O5a O    73.5000  -16.3100
            154 C1b C    75.8800  -17.7100
            155 N1b N    74.6900  -19.8100
            156 C8y C    77.0700  -18.4100
            157 C8x C    77.0700  -19.8100
            158 N5x N    78.4000  -20.2300
            159 C8x C    79.2400  -19.1100
            160 N4x N    78.4000  -17.9900
            161 C5a C    73.4776  -20.5100
            162 O5a O    72.2821  -19.8196
            163 C1c C    73.4775  -21.9098
            164 C1c C    72.2819  -22.6002
            165 C1b C    72.2818  -24.0097
            166 N1b N    74.7068  -22.6197
            167 C1a C    71.0949  -21.9146
            168 C5a C    74.7066  -24.0099
            169 C1a C    71.0905  -24.6976
            170 O5a O    73.4816  -24.7170
            171 C1c C    75.9065  -24.7030
            172 C1b C    77.0960  -24.0163
            173 N1a N    75.9064  -26.1098
            174 C1b C    77.0960  -22.6163
            175 C1b C    78.2914  -21.9258
            176 N1b N    79.4735  -22.6081
            177 C2c C    80.6673  -21.9185
            178 N1a N    81.8557  -22.6043
            179 N2a N    80.6671  -20.5103
            180 C8x C     7.2576  -20.2300
            181 C8x C     6.0451  -20.9300
            182 C8y C     6.0451  -22.3300
            183 C8x C     7.2576  -23.0300
            184 C8x C     8.4700  -22.3300
            185 O1a O     4.8140  -23.0410
BOND        190
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    3  26 1 #Down
            26   26  27 2
            27   26  28 1
            28    5  29 2
            29    6  30 1 #Down
            30   30  31 1
            31    8  32 2
            32    9  33 1
            33   33  34 1 #Up
            34   33  35 1
            35   11  36 2
            36   31  37 1
            37   37  38 1
            38   37  39 2
            39   35  40 1
            40   12  41 1 #Down
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   45  46 1
            46   46  47 2
            47   42  47 1
            48   14  48 2
            49   15  49 1 #Up
            50   17  50 2
            51   18  51 1 #Down
            52   51  52 1
            53   52  53 2
            54   53  54 1
            55   54  55 2
            56   55  56 1
            57   56  57 2
            58   52  57 1
            59   55  58 1
            60   20  59 2
            61   23  60 2
            62   24  61 1 #Down
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   65  67 2
            69   25  68 1
            70   68  69 1 #Down
            71   68  70 2
            72   69  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   69  74 1
            77   71  75 1
            78   75  76 1
            79   75  77 2
            80   76  78 1
            81   78  79 1
            82   76  80 1 #Down
            83   80  81 1
            84   81  82 1
            85   82  83 1
            86   83  84 1
            87   79  85 1
            88   85  86 1
            89   86  87 1
            90   79  88 2
            91   87  89 1
            92   87  90 2
            93   89  91 1
            94   89  92 1 #Down
            95   92  93 1
            96   93  94 1
            97   94  95 2
            98   94  96 1
            99   94  97 1
            100  91  98 1
            101  98  99 1
            102  98 100 2
            103  99 101 1
            104  99 102 1 #Up
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108 105 106 1
            109 106 107 1
            110 106 108 2
            111 101 109 1
            112 109 110 1
            113 109 111 2
            114 110 112 1
            115 110 113 1 #Down
            116 113 114 1
            117 114 115 1
            118 115 116 1
            119 116 117 1
            120 112 118 1
            121 118 119 1
            122 118 120 2
            123 119 121 1
            124 121 122 1
            125 122 123 1
            126 123 124 1
            127 119 125 1 #Up
            128 125 126 1
            129 122 127 2
            130 123 128 1 #Down
            131 128 129 1
            132 129 130 2
            133 130 131 1
            134 131 132 2
            135 132 133 1
            136 133 134 2
            137 129 134 1
            138 132 135 1
            139 124 136 1
            140 136 137 1
            141 137 138 1
            142 138 139 1
            143 136 140 2
            144 137 141 1 #Up
            145 141 142 1
            146 141 143 1
            147 139 144 2
            148 139 145 1
            149 145 146 1
            150 145 147 1 #Down
            151 147 148 1
            152 148 149 1
            153 149 150 1
            154 146 151 1
            155 151 152 1
            156 151 153 2
            157 152 154 1
            158 152 155 1 #Down
            159 154 156 1
            160 156 157 2
            161 157 158 1
            162 158 159 2
            163 159 160 1
            164 156 160 1
            165 155 161 1
            166 161 162 2
            167 161 163 1
            168 163 164 1
            169 164 165 1
            170 163 166 1 #Up
            171 164 167 1 #Down
            172 166 168 1
            173 165 169 1
            174 168 170 2
            175 171 168 1 #Down
            176 171 172 1
            177 171 173 1
            178 172 174 1
            179 174 175 1
            180 175 176 1
            181 176 177 1
            182 177 178 1
            183 177 179 2
            184   1 180 2
            185 180 181 1
            186 181 182 2
            187 182 183 1
            188 183 184 2
            189   1 184 1
            190 182 185 1
///
ENTRY       D09905                      Drug
NAME        Forigerimod acetate (USAN)
FORMULA     C117H181N34O32PS. (C2H4O2)n
SEQUENCE
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Treatment of systemic lupus erythematosus (SLE)
DBLINKS     CAS: 1160237-55-7
            PubChem: 135626648
ATOM        189
            1   C8y C    14.8400  -30.8000
            2   C1b C    16.0300  -30.1000
            3   C1c C    17.2900  -30.8000
            4   N1b N    18.4800  -30.1000
            5   C5a C    19.7400  -30.8000
            6   C1c C    21.0000  -30.1000
            7   N1b N    22.1900  -30.8000
            8   C5a C    23.3800  -30.1000
            9   C1c C    24.6400  -30.8000
            10  N1b N    25.8300  -30.1000
            11  C5a C    27.0200  -30.8000
            12  C1c C    28.2800  -30.1000
            13  N1b N    29.4700  -30.8000
            14  C5a C    30.6600  -30.1000
            15  C1c C    31.8500  -30.8000
            16  N1b N    33.1100  -30.1000
            17  C5a C    34.3000  -30.8000
            18  C1c C    35.4900  -30.1000
            19  N1b N    36.7500  -30.8000
            20  C5a C    37.9400  -30.1000
            21  C1b C    39.1300  -30.8000
            22  N1b N    40.3900  -30.1000
            23  C5a C    41.5800  -30.8000
            24  C1c C    42.7700  -30.1000
            25  N1b N    44.1000  -30.8000
            26  C6a C    17.2900  -32.2000
            27  O6a O    18.4800  -32.9000
            28  O6a O    16.1000  -32.9000
            29  O5a O    19.7400  -32.2000
            30  C1b C    21.0000  -28.7000
            31  C1b C    19.8100  -28.0000
            32  O5a O    23.3800  -28.7000
            33  C1c C    24.6400  -32.2000
            34  C1a C    25.8300  -32.9000
            35  C1b C    23.4500  -32.9000
            36  O5a O    27.0200  -32.2000
            37  C6a C    19.8100  -26.6000
            38  O6a O    21.0000  -25.9000
            39  O6a O    18.5500  -25.9000
            40  C1a C    23.4500  -34.3000
            41  C1b C    28.2800  -28.7000
            42  C8y C    27.0900  -28.0000
            43  C8x C    27.0900  -26.6000
            44  C8x C    25.8300  -25.9000
            45  C8x C    24.6400  -26.6000
            46  C8x C    24.6400  -28.0000
            47  C8x C    25.8300  -28.7000
            48  O5a O    30.6600  -28.7000
            49  C1a C    31.8500  -32.2000
            50  O5a O    34.3000  -32.2000
            51  C1b C    35.4900  -28.7000
            52  C8y C    34.3000  -28.0000
            53  C8x C    34.3000  -26.6000
            54  C8x C    33.0400  -25.9000
            55  C8y C    31.8500  -26.6000
            56  C8x C    31.8500  -28.0000
            57  C8x C    33.0400  -28.7000
            58  O1a O    30.6600  -25.9000
            59  O5a O    37.9400  -28.7000
            60  O5a O    41.5800  -32.2000
            61  C1b C    42.7700  -28.7000
            62  C1b C    41.5800  -28.0000
            63  C1b C    41.5800  -26.6000
            64  N1b N    40.3900  -25.9000
            65  C2c C    39.2000  -26.6000
            66  N1a N    38.0100  -25.9000
            67  N2a N    39.2000  -28.0000
            68  C5a C    45.2900  -30.1000
            69  C1y C    45.2900  -28.7000
            70  O5a O    46.4800  -30.8000
            71  N1y N    46.4100  -27.8600
            72  C1x C    45.9900  -26.6000
            73  C1x C    44.5900  -26.6000
            74  C1x C    44.1700  -27.8600
            75  C5a C    47.6000  -28.5600
            76  C1c C    48.7900  -27.8600
            77  O5a O    47.6000  -29.9600
            78  N1b N    49.9800  -28.5600
            79  C5a C    51.1700  -27.8600
            80  C1b C    48.7900  -26.4600
            81  C1b C    47.6000  -25.7600
            82  C1b C    47.6000  -24.3600
            83  C1b C    46.3400  -23.6600
            84  N1a N    45.1500  -24.3600
            85  C1b C    52.3600  -28.5600
            86  N1b N    53.5500  -27.8600
            87  C5a C    54.8100  -28.5600
            88  O5a O    51.1700  -26.4600
            89  C1c C    56.0000  -27.7900
            90  O5a O    54.8100  -29.9600
            91  N1b N    57.1900  -28.4900
            92  C1b C    56.0000  -26.3900
            93  O2b O    54.8100  -25.6900
            94  P1b P    54.8100  -24.2900
            95  O1c O    54.8100  -22.8900
            96  O1c O    56.2100  -24.2900
            97  O1c O    53.4100  -24.2900
            98  C5a C    58.3800  -27.7900
            99  C1c C    59.5700  -28.4900
            100 O5a O    58.3800  -26.3900
            101 N1b N    60.7600  -27.7900
            102 C1b C    59.5700  -29.8900
            103 C1b C    58.3100  -30.5200
            104 C1b C    58.3100  -31.9200
            105 N1b N    57.1200  -32.6200
            106 C2c C    55.9300  -31.9200
            107 N1a N    54.7400  -32.6200
            108 N2a N    55.9300  -30.5200
            109 C5a C    62.0200  -28.4900
            110 C1c C    63.2100  -27.7200
            111 O5a O    62.0200  -29.8900
            112 N1b N    64.4000  -28.4200
            113 C1b C    63.2100  -26.3200
            114 C1b C    62.0200  -25.6200
            115 C1b C    62.0200  -24.2200
            116 C1b C    60.7600  -23.5200
            117 N1a N    59.5700  -24.2200
            118 C5a C    65.5900  -27.7200
            119 C1c C    66.7800  -28.4200
            120 O5a O    65.5900  -26.3200
            121 N1b N    67.9700  -27.7200
            122 C5a C    69.3000  -28.4200
            123 C1c C    70.4900  -27.6500
            124 N1b N    71.6800  -28.3500
            125 C1b C    66.7800  -29.8200
            126 O1a O    65.5200  -30.4500
            127 O5a O    69.3000  -29.8200
            128 C1b C    70.4900  -26.2500
            129 C8y C    69.3000  -25.5500
            130 C8x C    69.3000  -24.1500
            131 C8x C    67.9700  -23.4500
            132 C8y C    66.7800  -24.1500
            133 C8x C    66.7800  -25.5500
            134 C8x C    67.9700  -26.2500
            135 O1a O    65.5900  -23.4500
            136 C5a C    72.8700  -27.6500
            137 C1c C    74.0600  -28.3500
            138 N1b N    75.2500  -27.6500
            139 C5a C    76.5100  -28.3500
            140 O5a O    72.8700  -26.2500
            141 C1c C    74.0600  -29.7500
            142 C1a C    72.8700  -30.4500
            143 C1a C    75.3200  -30.4500
            144 O5a O    76.5100  -29.7500
            145 C1c C    77.7000  -27.5800
            146 N1b N    78.8900  -28.2800
            147 C1b C    77.7000  -26.1800
            148 C1b C    76.4400  -25.4800
            149 S2a S    76.4400  -24.0800
            150 C1a C    75.2500  -23.3800
            151 C5a C    80.0800  -27.5800
            152 C1c C    81.2700  -28.2800
            153 O5a O    80.0800  -26.1800
            154 C1b C    82.4600  -27.5800
            155 N1b N    81.2700  -29.6800
            156 C8y C    83.6500  -28.2800
            157 C8x C    83.6500  -29.6800
            158 N5x N    84.9800  -30.1000
            159 C8x C    85.8200  -28.9800
            160 N4x N    84.9800  -27.8600
            161 C5a C    80.0800  -30.3800
            162 O5a O    78.8900  -29.6800
            163 C1c C    80.0800  -31.7800
            164 C1c C    78.8900  -32.4800
            165 C1b C    78.8900  -33.8800
            166 N1b N    81.2700  -32.4800
            167 C1a C    77.7000  -31.7800
            168 C5a C    81.2700  -33.8800
            169 C1a C    77.6300  -34.5800
            170 O5a O    80.0800  -34.5800
            171 C1c C    82.4600  -34.5800
            172 C1b C    83.7200  -33.8800
            173 N1a N    82.4600  -35.9800
            174 C1b C    83.7200  -32.4800
            175 C1b C    84.9100  -31.7800
            176 N1b N    86.1000  -32.4800
            177 C2c C    87.2900  -31.7800
            178 N1a N    88.4800  -32.4800
            179 N2a N    87.2900  -30.3800
            180 C8x C    13.6500  -30.1000
            181 C8x C    12.4600  -30.8000
            182 C8y C    12.4600  -32.2000
            183 C8x C    13.6500  -32.9000
            184 C8x C    14.8400  -32.2000
            185 O1a O    11.2000  -32.9000
            186 C6a C    41.5800  -35.4900
            187 O6a O    42.7924  -36.1900
            188 C1a C    40.3676  -36.1900
            189 O6a O    41.5800  -34.0900
BOND        193
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    3  26 1 #Down
            26   26  27 2
            27   26  28 1
            28    5  29 2
            29    6  30 1 #Down
            30   30  31 1
            31    8  32 2
            32    9  33 1
            33   33  34 1 #Up
            34   33  35 1
            35   11  36 2
            36   31  37 1
            37   37  38 1
            38   37  39 2
            39   35  40 1
            40   12  41 1 #Down
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   44  45 2
            45   45  46 1
            46   46  47 2
            47   42  47 1
            48   14  48 2
            49   15  49 1 #Up
            50   17  50 2
            51   18  51 1 #Down
            52   51  52 1
            53   52  53 2
            54   53  54 1
            55   54  55 2
            56   55  56 1
            57   56  57 2
            58   52  57 1
            59   55  58 1
            60   20  59 2
            61   23  60 2
            62   24  61 1 #Down
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   65  67 2
            69   25  68 1
            70   68  69 1 #Down
            71   68  70 2
            72   69  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   69  74 1
            77   71  75 1
            78   75  76 1
            79   75  77 2
            80   76  78 1
            81   78  79 1
            82   76  80 1 #Down
            83   80  81 1
            84   81  82 1
            85   82  83 1
            86   83  84 1
            87   79  85 1
            88   85  86 1
            89   86  87 1
            90   79  88 2
            91   87  89 1
            92   87  90 2
            93   89  91 1
            94   89  92 1 #Down
            95   92  93 1
            96   93  94 1
            97   94  95 2
            98   94  96 1
            99   94  97 1
            100  91  98 1
            101  98  99 1
            102  98 100 2
            103  99 101 1
            104  99 102 1 #Up
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108 105 106 1
            109 106 107 1
            110 106 108 2
            111 101 109 1
            112 109 110 1
            113 109 111 2
            114 110 112 1
            115 110 113 1 #Down
            116 113 114 1
            117 114 115 1
            118 115 116 1
            119 116 117 1
            120 112 118 1
            121 118 119 1
            122 118 120 2
            123 119 121 1
            124 121 122 1
            125 122 123 1
            126 123 124 1
            127 119 125 1 #Up
            128 125 126 1
            129 122 127 2
            130 123 128 1 #Down
            131 128 129 1
            132 129 130 2
            133 130 131 1
            134 131 132 2
            135 132 133 1
            136 133 134 2
            137 129 134 1
            138 132 135 1
            139 124 136 1
            140 136 137 1
            141 137 138 1
            142 138 139 1
            143 136 140 2
            144 137 141 1 #Up
            145 141 142 1
            146 141 143 1
            147 139 144 2
            148 139 145 1
            149 145 146 1
            150 145 147 1 #Down
            151 147 148 1
            152 148 149 1
            153 149 150 1
            154 146 151 1
            155 151 152 1
            156 151 153 2
            157 152 154 1
            158 152 155 1 #Down
            159 154 156 1
            160 156 157 2
            161 157 158 1
            162 158 159 2
            163 159 160 1
            164 156 160 1
            165 155 161 1
            166 161 162 2
            167 161 163 1
            168 163 164 1
            169 164 165 1
            170 163 166 1 #Up
            171 164 167 1 #Down
            172 166 168 1
            173 165 169 1
            174 168 170 2
            175 171 168 1 #Down
            176 171 172 1
            177 171 173 1
            178 172 174 1
            179 174 175 1
            180 175 176 1
            181 176 177 1
            182 177 178 1
            183 177 179 2
            184   1 180 2
            185 180 181 1
            186 181 182 2
            187 182 183 1
            188 183 184 2
            189   1 184 1
            190 182 185 1
            191 186 187 1
            192 186 188 1
            193 186 189 2
BRACKET     1    38.6400  -36.8200   38.6400  -33.7400
            1    43.8200  -33.7400   43.8200  -36.8200
            1  n
  ORIGINAL  1  187 188 189 190
  REPEAT    1 
///
ENTRY       D09906                      Drug
NAME        Fosdevirine (USAN/INN)
FORMULA     C20H17ClN3O3P
EXACT_MASS  413.0696
MOL_WEIGHT  413.794
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 1018450-26-4
            PubChem: 135626649
            LigandBox: D09906
ATOM        28
            1   C8x C    14.7155  -21.8068
            2   C8y C    14.7155  -23.2095
            3   C8x C    15.9079  -23.9109
            4   C8y C    17.1703  -23.2095
            5   C8y C    17.1703  -21.8068
            6   C8x C    15.9079  -21.1055
            7   C8y C    18.5029  -23.6304
            8   C8y C    19.2744  -22.5082
            9   N4x N    18.5029  -21.3860
            10  P1a P    19.2043  -24.8227
            11  O3b O    20.6070  -24.8227
            12  X   Cl   13.4979  -23.9060
            13  C5a C    20.6771  -22.5082
            14  N1a N    21.3785  -23.7229
            15  O5a O    21.3785  -21.2934
            16  C8y C    18.2817  -26.2791
            17  O2b O    20.1143  -26.2451
            18  C1a C    21.5143  -26.2451
            19  C8x C    16.8817  -26.2791
            20  C8y C    16.1817  -27.4915
            21  C8x C    16.8817  -28.7040
            22  C8y C    18.2817  -28.7040
            23  C8x C    18.9817  -27.4915
            24  C2b C    18.9770  -29.9084
            25  C2b C    20.3699  -29.9083
            26  C3b C    21.0621  -31.1070
            27  N3a N    21.7621  -32.3194
            28  C1a C    14.7701  -27.4913
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11   10  11 2
            12   10   7 1
            13    2  12 1
            14    8  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 1 #Up
            18   10  17 1 #Down
            19   17  18 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   16  23 1
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 3
            30   20  28 1
///
ENTRY       D09907                      Drug
NAME        Fulranumab (USAN/INN)
FORMULA     C6446H9930N1718O2018S50
EXACT_MASS  145293.325
MOL_WEIGHT  145383.3662
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTLR SYSMNWVRQA PGKGLEWVSY ISRSSHTIFY
            ADSVKGRFTI SRDNAKNSLY LQMDSLRDED TAMYYCARVY SSGWHVSDYF DYWGQGILVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSNFG TQTYTCNVDH KPSNTKVDKT VERKCCVECP PCPAPPVAGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TFRVVSVLTV VHQDWLNGKE YKCKVSNKGL PAPIEKTISK TKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPML DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRASQGIS SALAWYQQKP GKAPKLLIYD ASSLESGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ FNSYPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H150-H206, H263-H323, H369-H427, H225-H'225, H226-H'226, H229-H'229, H232-H'232, L23-L88, L134-L194, H137-L214)
  TYPE      Peptide
EFFICACY    Analgesic, Anti-nerve growth factor antibody
COMMENT     Monoclonal antibody
            Treatment of pain
TARGET      NGF [HSA:4803] [KO:K02582]
DBLINKS     CAS: 902141-80-4
            PubChem: 124490614
///
ENTRY       D09908                      Drug
NAME        Ganitumab (USAN/INN)
FORMULA     C6472H10028N1728O2020S42
EXACT_MASS  145620.3358
MOL_WEIGHT  145709.9683
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSGTLSL TCAVSGGSIS SSNWWSWVRQ PPGKGLEWIG EIYHSGSTNY
            NPSLKSRVTI SVDKSKNQFS LKLSSVTAAD TAVYYCARWT GRTDAFDIWG QGTMVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DVVMTQSPLS LPVTPGEPAS ISCRSSQSLL HSNGYNYLDW YLQKPGQSPQ LLIYLGSNRA
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCMQGTHWP LTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H146-H202, H263-H323, H369-H427, H228-H'228, H231-H'231, L23-L93, L139-L199, H222-L219)
  TYPE      Peptide
EFFICACY    Antineoplastic, Insulin-like growth factor 1 receptor antibody
COMMENT     Monoclonal antibody
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 905703-97-1
            PubChem: 124490615
///
ENTRY       D09909                      Drug
NAME        Gataparsen (USAN/INN)
FORMULA     C204H278N59O111P17S17
EXACT_MASS  6399.8714
MOL_WEIGHT  6404.3778
SEQUENCE    ugugctattc tgtgaauu
REMARK      Chemical structure group: DG01431
EFFICACY    Antineoplastic, Translation inhibitor, Survivin inhibitor
COMMENT     Antisense oligonucleotide
TARGET      BIRC5 [HSA:332] [KO:K08731] (mRNA)
DBLINKS     CAS: 1065019-70-6
            PubChem: 124490616
///
ENTRY       D09910                      Drug
NAME        Gataparsen sodium (USAN)
FORMULA     C204H261N59NaO111P17S17
EXACT_MASS  6405.7281
MOL_WEIGHT  6410.2326
REMARK      Chemical structure group: DG01431
EFFICACY    Antineoplastic, Translation inhibitor, Survivin inhibitor
COMMENT     Antisense oligonucleotide
TARGET      BIRC5 [HSA:332] [KO:K08731] (mRNA)
DBLINKS     CAS: 928768-71-2
            PubChem: 124490617
///
ENTRY       D09911                      Drug
NAME        Gevokizumab (USAN/INN)
FORMULA     C6442H9962N1710O2010S52
EXACT_MASS  145101.5356
MOL_WEIGHT  145191.6587
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCSFSGFSLS TSGMGVGWIR QPSGKGLEWL AHIWWDGDES
            YNPSLKSRLT ISKDTSKNQV SLKITSVTAA DTAVYFCARN RYDPPWFVDW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VTSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP APPVAGPSVF
            LFPPKPKDTL  MISRTPEVTC  VVVDVSHEDP  EVQFNWYVDG  MEVHNAKTKP  REEQFNSTFR
            300 VVSVLTVVHQ  DWLNGKEYKC  KVSNKGLPAP  IEKTISKTKG  QPREPQVYTL
            PPSREEMTKN  QVSLTCLVKG  FYPSDIAVEW  ESNGQPENNY  KTTPPMLDSD
            GSFFLYSKLT  VDKSRWQQGN  VFSCSVMHEA  LHNHYTQKSL  SLSPG
            (Light chain)
            DIQMTQSTSS LSASVGDRVT ITCRASQDIS NYLSWYQQKP GKAVKLLIYY TSKLHSGVPS
            RFSGSGSGTD YTLTISSLQQ EDFATYFCLQ GKMLPWTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H97, H147-H203, H260-H320, H366-H424, H222-H'222, H223-H'223, H226-H'226, 229-H'229, L23-L88, L134-L194, H134-L214)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Immunomodulator, Anti-IL-1beta antibody
COMMENT     Monoclonal antibody
            Treatment of diabetes, inflammatory disorders
TARGET      IL1B [HSA:3553] [KO:K04519]
DBLINKS     CAS: 1129435-60-4
            PubChem: 124490618
///
ENTRY       D09912                      Drug
NAME        Glembatumumab vedotin (USAN)
FORMULA     C6466H9900N1712O2012S46. (C68H105N11O15)n
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor, Anti-transmembrane glycoprotein NMB antibody
COMMENT     Antibody-drug conjugate
            See Vedotin [DR:D09691]
TARGET      GPNMB [HSA:10457] [KO:K20732]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 1182215-65-1
            PubChem: 124490619
///
ENTRY       D09913                      Drug
NAME        Iniparib (USAN/INN)
FORMULA     C7H5IN2O3
EXACT_MASS  291.9345
MOL_WEIGHT  292.0307
CLASS       Antineoplastic
             DG02942  PARP inhibitor
EFFICACY    Antineoplastic, PARP1 inhibitor
TARGET      PARP1 [HSA:142] [KO:K24070]
DBLINKS     CAS: 160003-66-7
            PubChem: 135626650
            PDB-CCD: 33E
            LigandBox: D09913
ATOM        13
            1   C8y C    10.3600  -19.5300
            2   C8x C    10.3600  -20.9300
            3   C8x C    11.5724  -21.6300
            4   C8y C    12.7849  -20.9300
            5   C8x C    12.7849  -19.5300
            6   C8y C    11.5724  -18.8300
            7   N2b N    11.5724  -17.4302 #+
            8   O3a O    10.3432  -16.7203
            9   O3a O    12.9780  -16.3898 #-
            10  X   I     9.1476  -18.8300
            11  C5a C    14.0160  -21.6410
            12  O5a O    15.2212  -20.9453
            13  N1a N    14.0157  -23.0299
BOND        13
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    1  10 1
            11    4  11 1
            12   11  12 2
            13   11  13 1
///
ENTRY       D09914                      Drug
NAME        Ioflubenzamide I 131 (USAN/INN)
FORMULA     C21H25FIN3O3
EXACT_MASS  517.0941
MOL_WEIGHT  513.3444
EFFICACY    Antineoplastic, Radioactive agent
COMMENT     Radio-therapeutic agent for melanoma
DBLINKS     CAS: 1214283-52-9
            PubChem: 135626651
            LigandBox: D09914
ATOM        29
            1   C8y C    15.0500  -22.4000
            2   C8y C    15.0500  -21.0000
            3   C8x C    16.2400  -20.3000
            4   C8y C    17.5000  -21.0000
            5   C8y C    17.5000  -22.4000
            6   C8x C    16.2400  -23.1000
            7   N1b N    13.8600  -23.1000
            8   C5a C    12.6700  -22.4000
            9   C8y C    11.4800  -23.1000
            10  C8x C    10.2900  -22.4000
            11  O5a O    12.6700  -21.0000
            12  C5a C    18.6900  -20.3000
            13  N1b N    19.8800  -21.0000
            14  O5a O    18.6900  -18.9000
            15  C1b C    21.0700  -20.3000
            16  C1b C    22.2600  -21.0000
            17  N1c N    23.4500  -20.3000
            18  C1b C    24.6400  -21.0000
            19  C1b C    23.4500  -18.9000
            20  C1a C    24.6400  -18.2000
            21  C1a C    25.8300  -20.3000
            22  O2a O    18.6900  -23.1000
            23  C8x C    11.4800  -24.5000
            24  C8x C    10.2900  -25.2000
            25  C8y C     9.1000  -24.5000
            26  C8x C     9.1000  -23.1000
            27  X   F     7.9100  -25.2000
            28  X   I    13.8600  -20.3000
            29  C1a C    18.6900  -24.5000
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    4  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 1
            20   19  20 1
            21   18  21 1
            22    5  22 1
            23    9  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  10 2
            28   25  27 1
            29    2  28 1
            30   22  29 1
///
ENTRY       D09915                      Drug
NAME        Irosustat (USAN/INN)
FORMULA     C14H15NO5S
EXACT_MASS  309.0671
MOL_WEIGHT  309.3376
EFFICACY    Antineoplastic
TARGET      STS [HSA:412] [KO:K01131]
DBLINKS     CAS: 288628-05-7
            PubChem: 135626652
            PDB-CCD: 667
            LigandBox: D09915
ATOM        21
            1   C8y C    19.9500  -25.3400
            2   C1x C    18.8300  -24.4300
            3   C1x C    17.5000  -24.7800
            4   C1x C    16.8700  -26.0400
            5   C8y C    19.9500  -26.7400
            6   C1x C    17.5000  -27.3000
            7   C1x C    18.8300  -27.5800
            8   C8y C    21.1624  -27.4400
            9   O7x O    22.3749  -26.7400
            10  C8y C    22.3749  -25.3400
            11  C8y C    21.1624  -24.6400
            12  C8x C    23.5873  -24.6400
            13  C8y C    23.5873  -23.2400
            14  C8x C    22.3749  -22.5400
            15  C8x C    21.1624  -23.2400
            16  O2a O    24.8018  -22.5388
            17  S4a S    25.9983  -23.2298
            18  N1a N    27.2107  -23.9298
            19  O3c O    26.6983  -22.0174
            20  O3c O    25.2983  -24.4422
            21  O6a O    21.1624  -28.8398
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    1  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   11  15 2
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   17  20 2
            23    8  21 2
///
ENTRY       D09916                      Drug
NAME        Ivacaftor (USAN/INN);
            Kalydeco (TN)
FORMULA     C24H28N2O3
EXACT_MASS  392.21
MOL_WEIGHT  392.4907
REMARK      ATC code: R07AX02
            Product: D09916<US>
            Product (mixture): D10685<US> D11042<US> D11700<US>
EFFICACY    Cystic fibrosis transmembrane conductance regulator (CFTR) potentiator
  DISEASE   Cystic fibrosis (CFTR mutation) [DS:H00218]
COMMENT     CFTR gene mutations: G551D, G1244E, G1349D, G178R, G551S, S1251N, S1255P, S549N, or S549R
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 873054-44-5
            PubChem: 135626653
            ChEBI: 66901
            PDB-CCD: VX7
            LigandBox: D09916
ATOM        29
            1   C8x C     7.4900  -23.8000
            2   C8x C     7.4900  -22.4000
            3   C8x C     8.6800  -21.7000
            4   C8y C     9.9400  -22.4000
            5   C8y C     9.9400  -23.8000
            6   C8x C     8.6800  -24.5000
            7   C8y C    11.1300  -21.7000
            8   C8y C    12.3200  -22.4000
            9   C8x C    12.3200  -23.8000
            10  N4x N    11.1300  -24.5000
            11  C5a C    13.5100  -21.7000
            12  N1b N    14.7000  -22.4000
            13  C8y C    15.8900  -21.7000
            14  O5a O    13.5100  -20.3000
            15  O5x O    11.1300  -20.3000
            16  C8x C    15.8900  -20.3000
            17  C8y C    17.1500  -19.6000
            18  C8y C    18.3400  -20.3000
            19  C8x C    18.3400  -21.7000
            20  C8y C    17.1500  -22.4000
            21  C1d C    17.1500  -23.8000
            22  C1a C    18.3400  -24.5000
            23  C1a C    15.9600  -24.5000
            24  C1a C    17.1500  -25.2000
            25  O1a O    17.1500  -18.2000
            26  C1d C    19.5300  -19.6000
            27  C1a C    20.7200  -20.3000
            28  C1a C    19.5300  -18.2000
            29  C1a C    20.7900  -18.9000
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16    7  15 2
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   17  25 1
            28   18  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
///
ENTRY       D09917                      Drug
NAME        Latrepirdine (USAN/INN)
FORMULA     C21H25N3
EXACT_MASS  319.2048
MOL_WEIGHT  319.4433
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01498  NMDA receptor antagonist
REMARK      Chemical structure group: DG01379
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor, NMDA receptor antagonist
COMMENT     Treatment of Alzheimer's disease
TARGET      ACHE [HSA:43] [KO:K01049]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 3613-73-8
            PubChem: 135626654
            LigandBox: D09917
ATOM        24
            1   C8y C    19.9065  -28.4433
            2   C8y C    21.3057  -28.3959
            3   C8y C    21.6930  -27.0505
            4   N4y N    20.5331  -26.2664
            5   C8y C    19.4290  -27.1272
            6   C8x C    22.2771  -29.4040
            7   C8y C    23.6359  -29.0667
            8   C8x C    24.0232  -27.7213
            9   C8x C    23.0517  -26.7132
            10  C1x C    18.0505  -26.8826
            11  C1x C    17.1495  -27.9541
            12  N1y N    17.6270  -29.2702
            13  C1x C    19.0054  -29.5148
            14  C1b C    20.4855  -24.8502
            15  C1b C    21.6913  -24.0987
            16  C8y C    21.7134  -22.6811
            17  C8x C    22.9268  -22.0054
            18  N5x N    22.9485  -20.6056
            19  C8y C    21.7470  -19.8869
            20  C8x C    20.5336  -20.5626
            21  C8x C    20.5119  -21.9624
            22  C1a C    21.7687  -18.4800
            23  C1a C    24.6103  -30.0780
            24  C1a C    16.7364  -30.3293
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    3   9 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    1  13 1
            16    4  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25   19  22 1
            26    7  23 1
            27   12  24 1
///
ENTRY       D09918                      Drug
NAME        Latrepirdine dihydrochloride (USAN);
            Dimebolin;
            Dimebon
FORMULA     C21H25N3. 2HCl
EXACT_MASS  391.1582
MOL_WEIGHT  392.3652
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
             DG01498  NMDA receptor antagonist
REMARK      Chemical structure group: DG01379
EFFICACY    Dementia therapeutic agent, Acetylcholinesterase inhibitor, NMDA receptor antagonist
COMMENT     Treatment of Alzheimer's disease
TARGET      ACHE [HSA:43] [KO:K01049]
            GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 97657-92-6
            PubChem: 135626655
            LigandBox: D09918
ATOM        26
            1   X   Cl   30.5200  -20.5100
            2   C8y C    24.2900  -24.1500
            3   C8y C    25.6900  -24.1500
            4   C8y C    26.1100  -22.7500
            5   N4y N    24.9200  -21.9800
            6   C8y C    23.8000  -22.8200
            7   C8x C    26.6700  -25.1300
            8   C8y C    28.0000  -24.7800
            9   C8x C    28.4200  -23.4500
            10  C8x C    27.4400  -22.4000
            11  C1x C    22.4700  -22.6100
            12  C1x C    21.5600  -23.6600
            13  N1y N    22.0500  -24.9900
            14  C1x C    23.3800  -25.2000
            15  C1b C    24.8500  -20.5800
            16  C1b C    26.1100  -19.8100
            17  C8y C    26.1100  -18.4100
            18  C8x C    27.3700  -17.7100
            19  N5x N    27.3700  -16.3100
            20  C8y C    26.1100  -15.6100
            21  C8x C    24.9200  -16.3100
            22  C8x C    24.9200  -17.7100
            23  C1a C    26.1100  -14.2100
            24  C1a C    28.9800  -25.7600
            25  C1a C    21.1400  -26.0400
            26  X   Cl   30.5200  -20.5100
BOND        27
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    4  10 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    2  14 1
            16    5  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
            25   20  23 1
            26    8  24 1
            27   13  25 1
BRACKET     1    29.4000  -21.0700   29.4000  -19.6700
            1    31.1500  -19.6700   31.1500  -21.0700
            1  2
  ORIGINAL  1    1
  REPEAT    1   26
///
ENTRY       D09919                      Drug
NAME        Lenvatinib (USAN/INN)
FORMULA     C21H19ClN4O4
EXACT_MASS  426.1095
MOL_WEIGHT  426.853
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: L01EX08
            Chemical structure group: DG01362
            Product (DG01362): D09920<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            FGFR [HSA:2260 2263 2261 2264] [KO:K04362 K05093 K05094 K05095]
            RET [HSA:5979] [KO:K05126]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 417716-92-8
            PubChem: 135626656
            ChEBI: 85994
            PDB-CCD: LEV
            LigandBox: D09919
ATOM        30
            1   C8y C     8.9600  -18.7600
            2   C8y C     8.9600  -20.1600
            3   C8x C    10.1724  -20.8600
            4   C8y C    11.3849  -20.1600
            5   C8y C    11.3849  -18.7600
            6   C8x C    10.1724  -18.0600
            7   C8y C    12.5973  -20.8600
            8   C8x C    13.8097  -20.1600
            9   C8x C    13.8097  -18.7600
            10  N5x N    12.5973  -18.0600
            11  O2a O    12.5973  -22.2600
            12  C8y C    13.8118  -22.9612
            13  C8x C    13.8117  -24.3598
            14  C8y C    15.0242  -25.0599
            15  C8y C    16.2366  -24.3599
            16  C8x C    16.2366  -22.9612
            17  C8x C    15.0242  -22.2612
            18  O2a O     7.7476  -18.0600
            19  C5a C     7.7476  -20.8600
            20  N1a N     6.5521  -20.1696
            21  O5a O     7.7475  -22.2598
            22  X   Cl   15.0241  -26.4598
            23  N1b N    17.4516  -25.0614
            24  C5a C    18.6483  -24.3703
            25  N1b N    19.8350  -25.0555
            26  O5a O    18.6485  -22.9603
            27  C1a C     6.5521  -18.7504
            28  C1y C    21.0267  -24.3674
            29  C1x C    22.4267  -24.3674
            30  C1x C    21.7267  -23.1549
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    1  18 1
            21    2  19 1
            22   19  20 1
            23   19  21 2
            24   14  22 1
            25   15  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   18  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 1
            33   30  29 1
///
ENTRY       D09920                      Drug
NAME        Lenvatinib mesylate (USAN);
            Lenvatinib mesilate (JAN);
            Lenvima (TN)
FORMULA     C21H19ClN4O4. CH4SO3
EXACT_MASS  522.0976
MOL_WEIGHT  522.9586
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX08
            Chemical structure group: DG01362
            Product (DG01362): D09920<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Thyroid cancer [DS:H00032]
            Renal cell carcinoma [DS:H00021]
            Hepatocellular carcinoma [DS:H00048]
            Endometrial cancer [DS:H00026]
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            FGFR [HSA:2260 2263 2261 2264] [KO:K04362 K05093 K05094 K05095]
            RET [HSA:5979] [KO:K05126]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 857890-39-2
            PubChem: 135626657
            ChEBI: 85995
            LigandBox: D09920
ATOM        35
            1   C8y C    12.8800  -22.4700
            2   C8y C    12.8800  -23.8700
            3   C8x C    14.1400  -24.5700
            4   C8y C    15.3300  -23.8700
            5   C8y C    15.3300  -22.4700
            6   C8x C    14.1400  -21.7700
            7   C8y C    16.5200  -24.5700
            8   C8x C    17.7800  -23.8700
            9   C8x C    17.7800  -22.4700
            10  N5x N    16.5200  -21.7700
            11  O2a O    16.5200  -25.9700
            12  C8y C    17.7800  -26.6700
            13  C8x C    17.7800  -28.0700
            14  C8y C    18.9700  -28.7700
            15  C8y C    20.1600  -28.0700
            16  C8x C    20.1600  -26.6700
            17  C8x C    18.9700  -25.9700
            18  O2a O    11.6900  -21.7700
            19  C5a C    11.6900  -24.5700
            20  N1a N    10.5000  -23.8700
            21  O5a O    11.6900  -25.9700
            22  X   Cl   18.9700  -30.1700
            23  N1b N    21.4200  -28.7700
            24  C5a C    22.6100  -28.0700
            25  N1b N    23.8000  -28.7700
            26  O5a O    22.6100  -26.6700
            27  C1a C    10.5000  -22.4000
            28  C1y C    24.9900  -28.0700
            29  C1x C    26.3900  -28.0700
            30  C1x C    25.6900  -26.8100
            31  C1a C    21.2100  -23.1700
            32  S4a S    22.6100  -23.1700
            33  O1d O    24.0100  -23.1700
            34  O1d O    22.6100  -21.7700
            35  O1d O    22.6100  -24.5700
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    1  18 1
            21    2  19 1
            22   19  20 1
            23   19  21 2
            24   14  22 1
            25   15  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   18  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 1
            33   30  29 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   32  35 2
///
ENTRY       D09921                      Drug
NAME        Lesinurad (USAN/INN);
            Zurampic (TN)
FORMULA     C17H14BrN3O2S
EXACT_MASS  402.999
MOL_WEIGHT  404.281
CLASS       Musculo-skeletal system agent
             DG02042  Uricosurics
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M04AB05
            Chemical structure group: DG01388
EFFICACY    Gout suppressant, Uricosuric, Urate transporter inhibitor
  DISEASE   Gout [DS:H01532]
COMMENT     Treatment of hyperuricemia associated with gout
TARGET      URAT1 [HSA:116085] [KO:K08208]
            OAT4 [HSA:55867] [KO:K08207]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 878672-00-5
            PubChem: 135626658
            ChEBI: 90929
            LigandBox: D09921
ATOM        24
            1   C8x C    15.4812  -25.6868
            2   C8x C    15.4812  -27.0963
            3   C8y C    16.6793  -27.8011
            4   C8y C    17.9479  -27.0963
            5   C8y C    17.9479  -25.6868
            6   C8y C    16.6793  -24.9821
            7   C8x C    19.1460  -27.8011
            8   C8x C    20.3440  -27.0963
            9   C8x C    20.3440  -25.6868
            10  C8x C    19.1460  -24.9821
            11  N4y N    16.6793  -23.5726
            12  C8y C    17.8069  -22.7269
            13  N5x N    17.3841  -21.4583
            14  N5x N    15.9746  -21.4583
            15  C8y C    15.5517  -22.7269
            16  S2a S    19.0050  -23.4316
            17  C1b C    20.2031  -22.7269
            18  C6a C    21.4012  -23.4316
            19  O6a O    22.5992  -22.7269
            20  O6a O    21.4012  -24.8411
            21  X   Br   14.2064  -23.1471
            22  C1y C    16.6620  -29.2105
            23  C1x C    15.9573  -30.4311
            24  C1x C    17.3668  -30.4311
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   15  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
///
ENTRY       D09922                      Drug
NAME        Lesinurad sodium (USAN)
FORMULA     C17H13BrN3O2S. Na
EXACT_MASS  424.981
MOL_WEIGHT  426.2628
CLASS       Musculo-skeletal system agent
             DG02042  Uricosurics
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M04AB05
            Chemical structure group: DG01388
EFFICACY    Gout suppressant, Uricosuric, Urate transporter inhibitor
TARGET      URAT1 [HSA:116085] [KO:K08208]
            OAT4 [HSA:55867] [KO:K08207]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1151516-14-1
            PubChem: 135626659
            LigandBox: D09922
ATOM        25
            1   C8x C    14.6980  -25.6865
            2   C8x C    14.6980  -27.0864
            3   C8y C    15.8879  -27.7863
            4   C8y C    17.1477  -27.0864
            5   C8y C    17.1477  -25.6865
            6   C8y C    15.8879  -24.9866
            7   C8x C    18.4075  -27.7863
            8   C8x C    19.5974  -27.0864
            9   C8x C    19.5974  -25.6865
            10  C8x C    18.4075  -24.9866
            11  N4y N    15.8879  -23.5868
            12  C8y C    17.0077  -22.7469
            13  N5x N    16.5878  -21.4871
            14  N5x N    15.1880  -21.4871
            15  C8y C    14.7680  -22.7469
            16  S2a S    18.2675  -23.4468
            17  C1b C    19.4574  -22.7469
            18  C6a C    20.6472  -23.4468
            19  O6a O    21.8371  -22.7469 #-
            20  O6a O    20.6472  -24.8467
            21  X   Br   13.4382  -23.1669
            22  C1y C    15.8879  -29.1861
            23  C1x C    15.1880  -30.4459
            24  C1x C    16.5878  -30.4459
            25  Z   Na   23.3769  -22.7469 #+
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   15  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
///
ENTRY       D09923                      Drug
NAME        Letaxaban (USAN/INN)
FORMULA     C22H26ClN3O5S
EXACT_MASS  479.1282
MOL_WEIGHT  479.9769
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Anticoagulant, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 870262-90-1
            PubChem: 135626660
            PDB-CCD: 443
            LigandBox: D09923
ATOM        32
            1   C1x C     7.1400  -29.3300
            2   C1x C     7.1400  -30.7300
            3   N1x N     8.3524  -31.4300
            4   C5x C     9.5649  -30.7300
            5   N1y N     9.5649  -29.3300
            6   C1x C     8.3524  -28.6300
            7   C1y C    10.7960  -28.6190
            8   C1x C    12.0012  -29.3147
            9   C1x C    13.2135  -28.6146
            10  N1y N    13.2135  -27.2146
            11  C1x C    12.0083  -26.5189
            12  C1x C    10.7959  -27.2190
            13  C5a C    14.4314  -26.5112
            14  C1c C    15.6434  -27.2107
            15  O5a O    14.4311  -25.1300
            16  C1b C    16.8223  -26.5298
            17  S4a S    18.0181  -27.2202
            18  C8y C    19.2051  -26.5347
            19  O1a O    15.6440  -28.6296
            20  C8x C    20.3967  -27.2226
            21  C8y C    21.6091  -26.5226
            22  C8y C    21.6091  -25.1226
            23  C8x C    20.4175  -24.4347
            24  C8x C    19.2051  -25.1347
            25  C8x C    22.8215  -27.2226
            26  C8x C    24.0340  -26.5226
            27  C8y C    24.0339  -25.1226
            28  C8x C    22.8215  -24.4226
            29  X   Cl   25.2251  -24.4347
            30  O3c O    18.7181  -28.4326
            31  O3c O    17.3181  -28.4326
            32  O5x O    10.7960  -31.4410
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   14  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   21  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   22  28 1
            32   27  29 1
            33   17  30 2
            34   17  31 2
            35    4  32 2
///
ENTRY       D09924                      Drug
NAME        Levoglucose (USAN/INN);
            L-Glucose
FORMULA     C6H12O6
EXACT_MASS  180.0634
MOL_WEIGHT  180.1559
EFFICACY    Laxative, Colon cleansing
COMMENT     Colon cleansing before colonoscopy
DBLINKS     CAS: 921-60-8
            PubChem: 135626661
            PDB-CCD: Z8T
            LigandBox: D09924
ATOM        12
            1   C1y C    22.6800  -21.9100
            2   C1y C    22.6800  -23.3100
            3   C1y C    23.8924  -24.0100
            4   C1y C    25.1049  -23.3100
            5   C1y C    25.1049  -21.9100
            6   O2x O    23.8924  -21.2100
            7   O1a O    26.3360  -21.1990
            8   O1a O    26.3360  -24.0210
            9   O1a O    21.4676  -24.0100
            10  C1b C    21.4676  -21.2100
            11  O1a O    23.8924  -25.4098
            12  O1a O    20.2721  -21.9004
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Either
            8     4   8 1 #Up
            9     2   9 1 #Up
            10    1  10 1 #Down
            11    3  11 1 #Down
            12   10  12 1
///
ENTRY       D09925                      Drug
NAME        Linsitinib (USAN/INN)
FORMULA     C26H23N5O
EXACT_MASS  421.1903
MOL_WEIGHT  421.4937
EFFICACY    Antineoplastic, Insulin-like growth factor 1 receptor antagonist
COMMENT     Treatment of solid tumors
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 867160-71-2
            PubChem: 135626662
            LigandBox: D09925
ATOM        32
            1   C8y C    15.0500  -19.9500
            2   C8x C    15.0500  -21.3500
            3   C8x C    16.2624  -22.0500
            4   C8y C    17.4749  -21.3500
            5   C8y C    17.4749  -19.9500
            6   C8x C    16.2624  -19.2500
            7   C8x C    18.6873  -22.0500
            8   C8x C    19.8997  -21.3500
            9   C8y C    19.8997  -19.9500
            10  N5x N    18.6873  -19.2500
            11  C8y C    21.0973  -19.2585
            12  C8x C    22.2856  -19.9445
            13  C8x C    23.4980  -19.2445
            14  C8x C    23.4980  -17.8445
            15  C8x C    22.3097  -17.1585
            16  C8x C    21.0973  -17.8585
            17  C8y C    13.8376  -19.2500
            18  C8y C    13.8376  -17.8500
            19  N4y N    12.5061  -17.4174
            20  C8y C    11.6832  -18.5500
            21  N5x N    12.5061  -19.6826
            22  C8y C    14.8780  -16.9132
            23  N5x N    14.5869  -15.5438
            24  C8x C    13.2554  -15.1112
            25  C8x C    12.2150  -16.0480
            26  C1y C    10.2900  -18.5500
            27  C1x C     9.3001  -17.5601
            28  C1z C     8.3101  -18.5500
            29  C1x C     9.3001  -19.5399
            30  O1a O     7.0977  -17.8500
            31  C1a C     7.0977  -19.2500
            32  N1a N    16.2463  -17.3574
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19    1  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   17  21 1
            25   18  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   19  25 1
            30   26  20 1 #Up
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   26  29 1
            35   28  30 1 #Up
            36   28  31 1 #Down
            37   22  32 1
///
ENTRY       D09926                      Drug
NAME        Icrucumab (USAN/INN)
FORMULA     C6514H10024N1756O2032S42
EXACT_MASS  146704.3296
MOL_WEIGHT  146794.5664
SEQUENCE    (Heavy chain)
            QAQVVESGGG VVQSGRSLRL SCAASGFAFS SYGMHWVRQA PGKGLEWVAV IWYDGSNKYY
            ADSVRGRFTI SRDNSENTLY LQMNSLRAED TAVYYCARDH YGSGVHHYFY YGLDVWGQGT
            TVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKRVEPKSCD KTHTCPPCPA
            PELLGGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP
            REEQYNSTYR VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL
            PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT
            VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPLTFG GGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H153-H209, H270-H330, H376-H434, H235-H'235, H238-H'238, L23-L89, L135-L195, H229-L215)
  TYPE      Peptide
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Anti-vascular endothelial growth factor receptor-1 antibody
COMMENT     Monoclonal antibody
            Treatment of solid tumors
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
DBLINKS     CAS: 1024603-92-6
            PubChem: 124490620
///
ENTRY       D09927                      Drug
NAME        Lorvotuzumab mertansine (USAN/INN)
FORMULA     C6504H10074N1758O2004S46
EXACT_MASS  146342.7576
MOL_WEIGHT  146433.1466
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SFGMHWVRQA PGKGLEWVAY ISSGSFTIYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARMR KGYAMDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCRSSQIII HSDGNTYLEW FQQRPGQSPR RLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSHVP HTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H262-H322, H368-H426, H227-H'227, H230-H'230, L23-L93, L139-L199, H221-L219)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            See bMertansine [CPD:C20259]
TARGET      NCAM1 (CD56) [HSA:4684] [KO:K06491]
DBLINKS     CAS: 1008106-64-6
            PubChem: 124490621
///
ENTRY       D09928                      Drug
NAME        Lunacalcipol (USAN/INN)
FORMULA     C28H42O4S
EXACT_MASS  474.2804
MOL_WEIGHT  474.6957
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
EFFICACY    Antihyperparathyroidism
COMMENT     Calcitriol [CPD:C01673] analog
            Treatment of secondary hyperparathyroidism
INTERACTION  
DBLINKS     CAS: 250384-82-8
            PubChem: 135626663
            ChEBI: 177662
            LigandBox: D09928
ATOM        33
            1   C1x C    20.6605  -18.5455
            2   C1x C    20.6605  -19.9404
            3   C2y C    21.9159  -20.6378
            4   C1y C    23.1015  -19.9404
            5   C1z C    23.1015  -18.5455
            6   C1x C    21.9159  -17.8481
            7   C1x C    24.4963  -20.4286
            8   C2x C    25.3332  -19.2430
            9   C2y C    24.4963  -18.1271
            10  C1c C    24.9148  -16.8020
            11  C1b C    26.3096  -16.8020
            12  C1a C    24.1476  -15.6861
            13  C2b C    27.0070  -15.6164
            14  C2b C    28.4018  -15.6164
            15  S4a S    29.0993  -14.4308
            16  C1a C    23.1015  -17.1507
            17  C2b C    21.9159  -22.0326
            18  C2b C    20.6605  -22.7998
            19  C2y C    20.6605  -24.1946
            20  C1x C    19.4749  -24.8920
            21  C1y C    19.4749  -26.2868
            22  C1x C    20.6605  -26.9843
            23  C1y C    21.8461  -26.2868
            24  C2y C    21.8461  -24.8920
            25  C2a C    23.1015  -24.1946
            26  O1a O    18.2893  -26.9843
            27  C1d C    30.4941  -14.4422
            28  C1a C    31.2062  -13.2314
            29  C1a C    31.1768  -15.6471
            30  C1a C    31.8889  -14.4422
            31  O3c O    29.7967  -13.2229
            32  O3c O    27.7044  -14.4308
            33  O1a O    23.0709  -26.9870
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1 #Down
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17    5  16 1 #Up
            18    3  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   24  25 2
            28   21  26 1 #Down
            29   15  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   15  31 2
            34   15  32 2
            35   23  33 1 #Up
///
ENTRY       D09929                      Drug
NAME        Maraciclatide (USAN/INN)
FORMULA     C72H120N20O21S3
EXACT_MASS  1696.8099
MOL_WEIGHT  1698.0396
EFFICACY    Diagnostic
TARGET      ITGAV/ITGB3 [HSA:3685 3690] [KO:K06487 K06493]
DBLINKS     PubChem: 135626664
            LigandBox: D09929
ATOM        116
            1   N1x N    28.3500  -20.5100
            2   C5x C    27.1600  -19.8100
            3   C5x C    24.6400  -24.0800
            4   C1y C    25.9000  -24.7800
            5   N1x N    25.9000  -26.1100
            6   C5x C    27.1600  -26.8100
            7   C1y C    33.2500  -24.7800
            8   N1x N    31.9900  -24.0800
            9   C1y C    27.1600  -28.2100
            10  N1x N    28.3500  -28.9100
            11  C5x C    29.6100  -28.2100
            12  C1x C    30.8000  -28.9100
            13  S2x S    31.9900  -28.2100
            14  O5x O    23.4500  -24.7800
            15  O5x O    28.3500  -26.1100
            16  C1b C    25.9000  -28.9100
            17  O5x O    29.6100  -26.8100
            18  N1x N    34.3700  -26.8100
            19  C1y C    34.3700  -28.2100
            20  C1x C    33.1800  -28.9100
            21  C5a C    35.5600  -28.9100
            22  N1b N    36.7500  -28.2100
            23  C1b C    37.9400  -28.9100
            24  C5x C    33.2500  -26.1100
            25  O5x O    32.0600  -26.8100
            26  C1b C    34.4400  -24.0800
            27  C8y C    34.4400  -22.6100
            28  C8x C    35.6300  -21.9100
            29  C8x C    35.6300  -20.5100
            30  C8x C    34.4400  -19.8100
            31  C8x C    33.2500  -20.5100
            32  C8x C    33.2500  -21.9100
            33  N1x N    24.6400  -22.6100
            34  C1y C    23.4500  -21.9100
            35  C5x C    23.4500  -20.5100
            36  N1x N    24.6400  -19.8100
            37  C1x C    25.8300  -20.5100
            38  C1b C    22.2600  -22.6100
            39  C1b C    21.0700  -21.9100
            40  C1b C    19.8800  -22.6100
            41  N1b N    18.6900  -21.9100
            42  O5x O    22.2600  -19.8100
            43  C1x C    27.1600  -24.0800
            44  S3x S    27.1600  -22.6100
            45  O5x O    27.1600  -18.4100
            46  C1y C    29.5400  -19.8100
            47  C5x C    30.7300  -20.5100
            48  N1x N    30.7300  -21.9100
            49  C1b C    29.5400  -18.4100
            50  C6a C    30.7300  -17.7100
            51  O6a O    31.9200  -18.4100
            52  O6a O    30.7300  -16.3100
            53  O5x O    31.9200  -19.8100
            54  C2c C    17.4300  -22.6100
            55  N1a N    16.2400  -21.9100
            56  N2a N    17.4300  -24.0800
            57  C1b C    24.6400  -28.2100
            58  C1b C    23.5200  -28.9100
            59  C1b C    22.2600  -28.2800
            60  N1b N    21.0700  -28.9100
            61  O5a O    35.5600  -30.3800
            62  C1b C    39.2000  -28.2100
            63  O2a O    40.3900  -28.9100
            64  C1b C    41.5800  -28.2800
            65  C1b C    42.8400  -28.9100
            66  O2a O    44.0300  -28.2800
            67  C1b C    44.0300  -26.8800
            68  C1b C    42.8400  -26.1800
            69  O2a O    41.5800  -26.8800
            70  C1b C    40.3200  -26.1800
            71  C1b C    39.1300  -26.8800
            72  N1b N    37.9400  -26.1800
            73  C5a C    37.9400  -24.8500
            74  C1b C    39.2000  -24.1500
            75  O5a O    36.7500  -24.1500
            76  O2a O    40.3900  -24.8500
            77  C1b C    41.5800  -24.1500
            78  C5a C    41.5800  -22.6800
            79  O5a O    42.8400  -21.9800
            80  N1a N    40.3200  -21.9800
            81  C1y C    29.5400  -22.6100
            82  C5x C    30.5900  -24.0800
            83  O5x O    29.4000  -24.7800
            84  C1x C    28.3500  -21.9100
            85  S3x S    28.3500  -23.3100
            86  C5a C    21.0700  -30.3100
            87  O5a O    19.8800  -31.0100
            88  C1b C    22.2600  -31.0100
            89  C1b C    22.2600  -32.4100
            90  C1b C    23.4500  -33.1100
            91  C5a C    24.6400  -32.4100
            92  N1b N    25.8300  -33.1100
            93  O5a O    24.6400  -31.0100
            94  C1b C    27.0200  -32.4100
            95  C1b C    28.2100  -33.1100
            96  C1c C    28.2100  -34.5100
            97  C1b C    29.4224  -35.2100
            98  C1b C    30.6179  -34.5196
            99  N1b N    31.8053  -35.2051
            100 C1d C    32.9965  -34.5171
            101 C2c C    34.1860  -35.2038
            102 C1a C    33.6965  -33.3047
            103 C1a C    32.2965  -33.3047
            104 N2b N    35.3761  -34.5165
            105 C1a C    34.1862  -36.6098
            106 O1b O    36.5662  -35.2035
            107 C1b C    26.9976  -35.2100
            108 C1b C    26.9976  -36.6100
            109 N1b N    28.2268  -37.3198
            110 C1d C    28.2268  -38.7198
            111 C1a C    26.8268  -38.7198
            112 C1a C    27.5268  -39.9322
            113 C2c C    29.4392  -39.4198
            114 N2b N    30.6789  -38.7039
            115 C1a C    29.4395  -40.8097
            116 O1b O    31.8797  -39.3972
BOND        118
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     7   8 1
            6     6   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 1
            11    3  14 2
            12    6  15 2
            13    9  16 1 #Up
            14   11  17 2
            15   18  19 1
            16   19  20 1
            17   20  13 1
            18   19  21 1 #Down
            19   21  22 1
            20   22  23 1
            21    7  24 1
            22   24  18 1
            23   24  25 2
            24    7  26 1 #Up
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   31  32 2
            31   27  32 1
            32    3  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37   2 1
            38   34  38 1 #Up
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   35  42 2
            43    4  43 1 #Down
            44   43  44 1
            45    2  45 2
            46    1  46 1
            47   46  47 1
            48   47  48 1
            49   46  49 1 #Up
            50   49  50 1
            51   50  51 1
            52   50  52 2
            53   47  53 2
            54   41  54 1
            55   54  55 1
            56   54  56 2
            57   16  57 1
            58   57  58 1
            59   58  59 1
            60   59  60 1
            61   21  61 2
            62   23  62 1
            63   62  63 1
            64   63  64 1
            65   64  65 1
            66   65  66 1
            67   66  67 1
            68   67  68 1
            69   68  69 1
            70   69  70 1
            71   70  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   73  75 2
            76   74  76 1
            77   76  77 1
            78   77  78 1
            79   78  79 2
            80   78  80 1
            81   48  81 1
            82    8  82 1
            83   82  81 1
            84   82  83 2
            85   81  84 1 #Down
            86   84  85 1
            87   85  44 1
            88   60  86 1
            89   86  87 2
            90   86  88 1
            91   88  89 1
            92   89  90 1
            93   90  91 1
            94   91  92 1
            95   91  93 2
            96   92  94 1
            97   94  95 1
            98   95  96 1
            99   96  97 1
            100  97  98 1
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 100 102 1
            105 100 103 1
            106 101 104 2
            107 101 105 1
            108 104 106 1
            109  96 107 1
            110 107 108 1
            111 108 109 1
            112 109 110 1
            113 110 111 1
            114 110 112 1
            115 110 113 1
            116 113 114 2
            117 113 115 1
            118 114 116 1
///
ENTRY       D09930                      Drug
NAME        Mavrilimumab (USAN/INN)
FORMULA     C6706H10438N1762O2104S54
EXACT_MASS  151044.8863
MOL_WEIGHT  151138.6849
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKVSGYTLT ELSIHWVRQA PGKGLEWMGG FDPEENEIVY
            AQRFQGRVTM TEDTSTDTAY MELSSLRSED TAVYYCAIVG SFSPLTLGLW GQGTMVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPSCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLGK
            (Light chain)
            QSVLTQPPSV SGAPGQRVTI SCTGSGSNIG APYDVSWYQQ LPGTAPKLLI YHNNKRPSGV
            PDRFSGSKSG TSASLAITGL QAEDEADYYC ATVEAGLSGS VFGGGTKLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H147-H203, H261-H321, H367-H425, H226-H'226, H229-H'229, L22-L90, L139-L198, H134-L216)
  TYPE      Peptide
EFFICACY    Antirheumatic, Anti-GMCSF receptor antibody
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis
TARGET      CSF2RA (GMCSFR, CD116) [HSA:1438] [KO:K05066]
DBLINKS     CAS: 1085337-57-0
            PubChem: 124490622
///
ENTRY       D09931                      Drug
NAME        Mibampator (USAN/INN)
FORMULA     C21H30N2O4S2
EXACT_MASS  438.1647
MOL_WEIGHT  438.6039
EFFICACY    Dementia therapeutic agent, AMPA receptor agonist
COMMENT     Agitation/aggression associated with Alzheimer's disease
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
DBLINKS     CAS: 375345-95-2
            PubChem: 135626665
            PDB-CCD: 8SO
            LigandBox: D09931
ATOM        29
            1   C8x C    14.8400  -24.6400
            2   C8y C    14.8400  -26.0400
            3   C8x C    16.0524  -26.7400
            4   C8x C    17.2649  -26.0400
            5   C8y C    17.2649  -24.6400
            6   C8x C    16.0524  -23.9400
            7   C8y C    18.4960  -23.9290
            8   C8x C    19.7012  -24.6247
            9   C8x C    20.9135  -23.9246
            10  C8y C    20.9135  -22.5246
            11  C8x C    19.7083  -21.8289
            12  C8x C    18.4959  -22.5290
            13  C1c C    13.6276  -26.7400
            14  C1b C    12.4321  -26.0496
            15  C1a C    13.6275  -28.1398
            16  N1b N    11.2447  -26.7351
            17  S4a S    10.0535  -26.0471
            18  C1c C     8.8640  -26.7338
            19  C1a C     7.6739  -26.0465
            20  O3c O    10.7535  -24.8347
            21  O3c O     9.3535  -24.8347
            22  C1a C     8.8638  -28.1398
            23  C1b C    22.1314  -21.8212
            24  C1b C    23.3434  -22.5207
            25  N1b N    24.5223  -21.8398
            26  S4a S    25.7181  -22.5302
            27  C1a C    26.9051  -21.8447
            28  O3c O    25.0181  -23.7426
            29  O3c O    26.4181  -23.7426
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15   13  14 1
            16   13  15 1 #Up
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 2
            22   17  21 2
            23   18  22 1
            24   10  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   26  29 2
///
ENTRY       D09932                      Drug
NAME        Moxetumomab pasudotox (USAN/INN);
            Moxetumomab pasudotox-tdfk;
            Lumoxiti (TN)
FORMULA     C2804H4339N783O870S14
EXACT_MASS  63348.5445
MOL_WEIGHT  63387.0886
REMARK      ATC code: L01FB02
            Product: D09932<US>
EFFICACY    Antineoplastic, Anti-CD22 antibody
  DISEASE   Hairy-cell leukemia [DS:H00006]
COMMENT     Antibody-drug conjugate
TARGET      CD22 (SIGLEC2) [HSA:933] [KO:K06467]
INTERACTION  
DBLINKS     CAS: 1020748-57-5
            PubChem: 135626666
///
ENTRY       D09933                      Drug
NAME        Naronapride (USAN/INN)
FORMULA     C27H41ClN4O5
EXACT_MASS  536.2765
MOL_WEIGHT  537.0912
CLASS       Gastrointestinal agent
             DG01763  Propulsive
REMARK      Chemical structure group: DG01335
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of gastric disorders
TARGET      HTR4 [HSA:3360] [KO:K04160]
INTERACTION  
DBLINKS     CAS: 860174-12-5
            PubChem: 135626667
            LigandBox: D09933
ATOM        37
            1   C1y C    33.7400  -17.2200
            2   C1x C    34.5800  -16.1700
            3   C1y C    32.5500  -17.8500
            4   C1x C    35.1400  -17.5000
            5   N1y N    34.4400  -18.3400
            6   C1x C    33.1800  -19.1800
            7   C1x C    35.8400  -18.6900
            8   C1x C    34.9300  -16.8700
            9   C7a C    30.1700  -17.8500
            10  O7a O    31.3600  -18.5500
            11  C1b C    28.9519  -18.5401
            12  O6a O    30.1814  -16.4500
            13  C1b C    27.7705  -17.8450
            14  C1b C    26.5651  -18.5280
            15  C1b C    25.3939  -17.8391
            16  C1b C    24.1835  -18.5251
            17  N1y N    22.9634  -17.8071
            18  C1x C    22.9753  -16.3801
            19  C1x C    21.7688  -15.6700
            20  C1y C    20.5505  -16.3598
            21  C1y C    20.6086  -17.7868
            22  C1x C    21.7451  -18.4969
            23  N1b N    19.3580  -15.6968
            24  O2a O    19.3801  -18.5012
            25  C5a C    18.1881  -16.3979
            26  C8y C    16.9661  -15.7186
            27  O5a O    18.2107  -17.7800
            28  C1a C    19.3801  -19.9012
            29  C8y C    16.9433  -14.3500
            30  C8x C    15.7194  -13.6703
            31  C8y C    14.5888  -14.3904
            32  C8y C    14.5416  -15.7590
            33  C8x C    15.7655  -16.4387
            34  X   Cl   13.3408  -16.4381
            35  O2a O    18.1415  -13.6314
            36  C1a C    18.1415  -12.2314
            37  N1a N    13.3649  -13.6908
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   6 1
            5     4   7 1
            6     5   6 1
            7     5   7 1
            8     5   8 1
            9     2   8 1
            10    9  10 1
            11    3  10 1 #Down
            12    9  11 1
            13    9  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1 #Down
            26   21  24 1 #Down
            27   23  25 1
            28   25  26 1
            29   25  27 2
            30   24  28 1
            31   26  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   26  33 1
            37   32  34 1
            38   29  35 1
            39   35  36 1
            40   31  37 1
///
ENTRY       D09934                      Drug
NAME        Naronapride dihydrochloride (USAN)
FORMULA     C27H41ClN4O5. 2HCl
EXACT_MASS  608.2299
MOL_WEIGHT  610.0131
CLASS       Gastrointestinal agent
             DG01763  Propulsive
REMARK      Chemical structure group: DG01335
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of gastric disorders
TARGET      HTR4 [HSA:3360] [KO:K04160]
INTERACTION  
DBLINKS     CAS: 860169-57-9
            PubChem: 135626668
            LigandBox: D09934
ATOM        39
            1   C8y C    15.6100  -34.7900
            2   C8y C    15.6100  -36.1900
            3   C8x C    16.8000  -36.8900
            4   C8y C    18.0600  -36.1900
            5   C8y C    18.0600  -34.7900
            6   C8x C    16.8000  -34.0900
            7   O2a O    19.2500  -34.0900
            8   C1a C    19.2500  -32.6900
            9   N1a N    14.4200  -34.0900
            10  X   Cl   14.4200  -36.8900
            11  C5a C    19.2500  -36.8900
            12  N1b N    20.4400  -36.1900
            13  O5a O    19.2500  -38.2900
            14  C1y C    21.6300  -36.8900
            15  C1y C    21.6300  -38.2900
            16  C1x C    22.8900  -38.9900
            17  N1y N    24.0800  -38.2900
            18  C1x C    24.0800  -36.8900
            19  C1x C    22.8900  -36.1900
            20  O2a O    20.4400  -38.9900
            21  C1a C    20.4400  -40.3900
            22  C1b C    25.2700  -38.9900
            23  C1b C    26.4600  -38.2900
            24  C1b C    27.6500  -38.9900
            25  C1b C    28.8400  -38.2900
            26  C1b C    30.0300  -38.9900
            27  C7a C    31.2200  -38.2900
            28  O7a O    32.4100  -38.9900
            29  O6a O    31.2200  -36.8900
            30  C1y C    33.6000  -38.2900
            31  C1y C    34.7900  -37.6600
            32  C1x C    35.6300  -36.6100
            33  C1x C    36.2600  -37.9400
            34  N1y N    35.4900  -38.7800
            35  C1x C    34.2300  -39.6200
            36  C1x C    36.9600  -39.1300
            37  C1x C    35.9800  -37.3100
            38  X   Cl   26.9500  -33.8800
            39  X   Cl   26.9500  -35.7700
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     1   9 1
            10    2  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   14  12 1 #Down
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   15  20 1 #Down
            22   20  21 1
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
            31   30  28 1 #Down
            32   31  32 1
            33   31  30 1
            34   31  33 1
            35   30  35 1
            36   33  36 1
            37   34  35 1
            38   34  36 1
            39   34  37 1
            40   32  37 1
///
ENTRY       D09935                      Drug
NAME        Navitoclax (JAN/USAN/INN)
FORMULA     C47H55ClF3N5O6S3
EXACT_MASS  973.2955
MOL_WEIGHT  974.6127
REMARK      Chemical structure group: DG03204
EFFICACY    Antineoplastic, Bcl-2 family inhibitor
TARGET      BCL2L [HSA:598 599 4170 597] [KO:K04570 K02163 K02539 K02162]
DBLINKS     CAS: 923564-51-6
            PubChem: 135626669
            ChEBI: 131174
            PDB-CCD: 1XJ
            LigandBox: D09935
ATOM        65
            1   C1x C    21.6609  -27.0596
            2   N1y N    21.6609  -28.4625
            3   C1x C    22.8759  -29.1640
            4   C1x C    24.0910  -28.4625
            5   N1y N    24.0910  -27.0596
            6   C1x C    22.8759  -26.3581
            7   C8y C    25.3247  -26.3470
            8   C1b C    20.4459  -29.1640
            9   C2y C    19.2478  -28.4722
            10  C1x C    19.2477  -27.0599
            11  C1z C    18.0327  -26.3584
            12  C1x C    16.8177  -27.0599
            13  C1x C    16.8177  -28.4723
            14  C2y C    18.0327  -29.1737
            15  C8y C    18.0326  -30.5669
            16  C8x C    16.8029  -31.2770
            17  C8x C    16.8029  -32.6800
            18  C8y C    18.0180  -33.3814
            19  C8x C    19.2477  -32.6714
            20  C8x C    19.2477  -31.2684
            21  C8x C    26.5325  -27.0442
            22  C8x C    27.7474  -26.3426
            23  C8y C    27.7474  -24.9396
            24  C8x C    26.5396  -24.2424
            25  C8x C    25.3246  -24.9440
            26  C5a C    28.9679  -24.2347
            27  N1b N    30.1825  -24.9357
            28  S4a S    31.3639  -24.2534
            29  C8y C    32.5622  -24.9452
            30  O5a O    28.9676  -22.8506
            31  C1a C    17.3312  -25.1434
            32  C1a C    18.7342  -25.1434
            33  X   Cl   18.0180  -34.7760
            34  C8x C    32.5624  -26.3578
            35  C8x C    33.7775  -27.0591
            36  C8y C    34.9924  -26.3574
            37  C8y C    34.9922  -24.9448
            38  C8x C    33.7771  -24.2435
            39  O3c O    30.6624  -23.0384
            40  O3c O    32.0654  -23.0384
            41  S4a S    36.2212  -24.2354
            42  C1d C    37.4035  -24.9181
            43  O3c O    35.5212  -23.0229
            44  O3c O    36.9212  -23.0229
            45  X   F    38.5974  -24.2287
            46  X   F    37.4035  -26.3198
            47  X   F    38.6160  -25.6181
            48  N1b N    36.2248  -27.0681
            49  C1c C    36.2248  -28.4681
            50  C1b C    34.9768  -29.1886
            51  C1b C    37.4199  -29.1588
            52  C1b C    38.6410  -28.4541
            53  N1y N    39.8377  -29.1449
            54  S2a S    33.7825  -28.4989
            55  C8y C    32.5945  -29.1847
            56  C8x C    31.4036  -28.4969
            57  C8x C    30.1911  -29.1967
            58  C8x C    30.1909  -30.5967
            59  C8x C    31.3817  -31.2845
            60  C8x C    32.5943  -30.5847
            61  C1x C    39.8377  -30.5200
            62  C1x C    41.0502  -31.2200
            63  O2x O    42.2626  -30.5200
            64  C1x C    42.2626  -29.1449
            65  C1x C    41.0502  -28.4449
BOND        71
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    7  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28    7  25 2
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
            34   11  31 1
            35   11  32 1
            36   18  33 1
            37   29  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   29  38 1
            43   28  39 2
            44   28  40 2
            45   37  41 1
            46   41  42 1
            47   41  43 2
            48   41  44 2
            49   42  45 1
            50   42  46 1
            51   42  47 1
            52   36  48 1
            53   48  49 1
            54   49  50 1 #Down
            55   49  51 1
            56   51  52 1
            57   52  53 1
            58   50  54 1
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   55  60 1
            66   53  61 1
            67   61  62 1
            68   62  63 1
            69   63  64 1
            70   64  65 1
            71   53  65 1
///
ENTRY       D09936                      Drug
NAME        Navitoclax dihydrochloride (USAN)
FORMULA     C47H55ClF3N5O6S3. 2HCl
EXACT_MASS  1045.2489
MOL_WEIGHT  1047.5346
REMARK      Chemical structure group: DG03204
EFFICACY    Antineoplastic, Bcl-2 family inhibitor
TARGET      BCL2L [HSA:598 599 4170 597] [KO:K04570 K02163 K02539 K02162]
DBLINKS     CAS: 1093851-28-5
            PubChem: 135626670
            LigandBox: D09936
ATOM        67
            1   C1x C    22.2600  -25.6900
            2   N1y N    22.2600  -27.0900
            3   C1x C    23.4500  -27.7900
            4   C1x C    24.6400  -27.0900
            5   N1y N    24.6400  -25.6900
            6   C1x C    23.4500  -24.9900
            7   C8y C    25.9000  -24.9900
            8   C1b C    21.0000  -27.7900
            9   C2y C    19.8100  -27.0900
            10  C1x C    19.8100  -25.6900
            11  C1z C    18.6200  -24.9900
            12  C1x C    17.3600  -25.6900
            13  C1x C    17.3600  -27.0900
            14  C2y C    18.6200  -27.7900
            15  C8y C    18.6200  -29.1900
            16  C8x C    17.3600  -29.8900
            17  C8x C    17.3600  -31.2900
            18  C8y C    18.6200  -31.9900
            19  C8x C    19.8100  -31.2900
            20  C8x C    19.8100  -29.8900
            21  C8x C    27.0900  -25.6900
            22  C8x C    28.3500  -24.9900
            23  C8y C    28.3500  -23.5200
            24  C8x C    27.0900  -22.8200
            25  C8x C    25.9000  -23.5900
            26  C5a C    29.5400  -22.8200
            27  N1b N    30.7300  -23.5200
            28  S4a S    31.9200  -22.8900
            29  C8y C    33.1100  -23.5900
            30  O5a O    29.5400  -21.4900
            31  C1a C    17.9200  -23.7300
            32  C1a C    19.3200  -23.7300
            33  X   Cl   18.6200  -33.3900
            34  C8x C    33.1100  -24.9900
            35  C8x C    34.3700  -25.6900
            36  C8y C    35.5600  -24.9900
            37  C8y C    35.5600  -23.5900
            38  C8x C    34.3700  -22.8900
            39  O3c O    31.2200  -21.6300
            40  O3c O    32.6200  -21.6300
            41  S4a S    36.8200  -22.8200
            42  C1d C    38.0100  -23.5200
            43  O3c O    36.1200  -21.6300
            44  O3c O    37.5200  -21.6300
            45  X   F    39.2000  -22.8200
            46  X   F    38.0100  -24.9200
            47  X   F    39.2000  -24.2200
            48  N1b N    36.8200  -25.6900
            49  C1c C    36.8200  -27.0900
            50  C1b C    35.5600  -27.7900
            51  C1b C    38.0100  -27.7900
            52  C1b C    39.2000  -27.0900
            53  N1y N    40.3900  -27.7900
            54  S2a S    34.3700  -27.0900
            55  C8y C    33.1800  -27.7900
            56  C8x C    31.9900  -27.0900
            57  C8x C    30.8000  -27.7900
            58  C8x C    30.8000  -29.1900
            59  C8x C    31.9900  -29.8900
            60  C8x C    33.1800  -29.1900
            61  C1x C    40.3900  -29.1200
            62  C1x C    41.6500  -29.8200
            63  O2x O    42.8400  -29.1200
            64  C1x C    42.8400  -27.7900
            65  C1x C    41.6500  -27.0900
            66  X   Cl   26.2500  -30.6600
            67  X   Cl   26.2500  -30.6600
BOND        71
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    7  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28    7  25 2
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
            34   11  31 1
            35   11  32 1
            36   18  33 1
            37   29  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   29  38 1
            43   28  39 2
            44   28  40 2
            45   37  41 1
            46   41  42 1
            47   41  43 2
            48   41  44 2
            49   42  45 1
            50   42  46 1
            51   42  47 1
            52   36  48 1
            53   48  49 1
            54   49  50 1 #Down
            55   49  51 1
            56   51  52 1
            57   52  53 1
            58   50  54 1
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   55  60 1
            66   53  61 1
            67   61  62 1
            68   62  63 1
            69   63  64 1
            70   64  65 1
            71   53  65 1
BRACKET     1    25.0600  -31.2200   25.0600  -30.1000
            1    26.8100  -30.1000   26.8100  -31.2200
            1  2
  ORIGINAL  1   66
  REPEAT    1   67
///
ENTRY       D09937                      Drug
NAME        Giractide (INN)
FORMULA     C100H156N34O22S
EXACT_MASS  2217.1854
MOL_WEIGHT  2218.5882
SEQUENCE    Gly Tyr Ser Met Glu His Phe Arg Trp Gly Lys Pro Val Gly Lys Lys
            Arg Arg-NH2
  TYPE      Peptide
CLASS       Hormonal agent
             DG01629  Adrenocorticotropic hormone (ACTH)
REMARK      Chemical structure group: DG01344
EFFICACY    Melanocortin 2 receptor agonist
COMMENT     syntheses Corticotropin (ACTH) [CPD:C02017]
TARGET      MC2R [HSA:4158] [KO:K04200]
INTERACTION  
DBLINKS     CAS: 24870-04-0
            PubChem: 124490623
ATOM        157
            1   C8y C    11.9000  -19.0400
            2   C1b C    13.1600  -19.7400
            3   C1c C    14.3500  -19.0400
            4   N1b N    15.5400  -19.7400
            5   C5a C    14.3500  -16.5200
            6   O5a O    13.1600  -15.8200
            7   N1b N    15.5400  -15.8200
            8   C1b C    16.8000  -16.5200
            9   C5a C    17.9900  -15.7500
            10  N1b N    19.1800  -16.4500
            11  O5a O    17.9900  -14.3500
            12  C1c C    20.3700  -15.7500
            13  C5a C    21.5600  -16.4500
            14  C1b C    20.3700  -14.3500
            15  C1b C    21.5600  -13.6500
            16  N1y N    22.7500  -15.7500
            17  C5a C    15.5400  -21.1400
            18  O5a O    14.3500  -21.8400
            19  C1c C    16.7300  -21.8400
            20  C1b C    16.7300  -23.2400
            21  O5a O    21.5600  -17.8500
            22  C1x C    24.6400  -14.4200
            23  C1x C    23.1700  -14.4200
            24  C1y C    23.9400  -16.5900
            25  C1x C    25.0600  -15.7500
            26  C5a C    23.9400  -18.2700
            27  O5a O    22.6800  -18.9700
            28  N1b N    25.1300  -18.9700
            29  C1c C    26.3200  -18.2700
            30  C1c C    26.3200  -17.2900
            31  C1b C    21.5600  -12.1800
            32  C1b C    22.7500  -11.4800
            33  N1a N    22.7500  -10.0800
            34  N1b N    17.9200  -21.1400
            35  C5a C    19.1100  -21.8400
            36  C1c C    20.3000  -21.1400
            37  N1b N    21.4900  -21.8400
            38  O5a O    19.1100  -23.2400
            39  C1b C    20.3000  -19.7400
            40  C8y C    19.0400  -19.1100
            41  C8x C    16.5900  -17.7100
            42  C8x C    16.5900  -19.1100
            43  C8x C    17.7800  -19.8100
            44  C8x C    19.0400  -17.7100
            45  C8x C    17.7800  -17.0100
            46  C5a C    22.6800  -21.1400
            47  C1c C    23.9400  -21.8400
            48  O5a O    22.6800  -19.8800
            49  C1b C    25.1300  -21.1400
            50  C8y C    26.3200  -21.8400
            51  N1b N    23.9400  -23.7300
            52  C8x C    26.7400  -23.1700
            53  N5x N    28.1400  -23.1700
            54  C8x C    28.5600  -21.9100
            55  N4x N    27.4400  -21.0000
            56  C1b C    15.5400  -23.9400
            57  C1b C    14.3500  -23.2400
            58  N1b N    13.1600  -23.9400
            59  C2c C    11.9000  -23.2400
            60  N1a N    10.7100  -23.9400
            61  N2a N    11.9000  -21.8400
            62  C5a C    25.1300  -24.4300
            63  C1c C    25.1300  -25.9000
            64  O5a O    26.3200  -23.7300
            65  N1b N    26.3200  -26.6000
            66  C5a C    27.5100  -25.9000
            67  C1c C    28.7000  -26.6000
            68  C1b C    23.9400  -26.6000
            69  C1b C    22.6800  -25.9000
            70  C6a C    21.4900  -26.6000
            71  O5a O    27.5100  -24.4300
            72  N1b N    29.8900  -25.9000
            73  C1b C    28.7000  -28.0000
            74  C5a C    31.0800  -26.6000
            75  C1c C    32.2700  -25.9000
            76  O5a O    31.0800  -27.7200
            77  O6a O    20.3000  -25.9000
            78  O6a O    21.4900  -28.0000
            79  C1b C    27.5100  -28.7000
            80  S2a S    26.3200  -28.0000
            81  C1a C    25.1300  -28.7000
            82  N1b N    33.4600  -26.6000
            83  C1b C    32.2700  -24.4300
            84  O1a O    33.4600  -23.7300
            85  C5a C    34.6500  -25.9000
            86  C1c C    35.9100  -26.6000
            87  O5a O    34.6500  -24.4300
            88  C1b C    37.1000  -25.9000
            89  N1b N    35.9100  -28.0000
            90  C5a C    34.6500  -28.7000
            91  C1b C    33.4600  -28.0000
            92  N1a N    32.2700  -28.7000
            93  O5a O    34.6500  -30.1000
            94  C8y C    38.3600  -26.6000
            95  C8x C    38.3600  -28.0000
            96  C8x C    39.5500  -28.7000
            97  C8y C    40.7400  -28.0000
            98  C8x C    40.7400  -26.6000
            99  C8x C    39.5500  -25.9000
            100 O1a O    42.0000  -28.7000
            101 O5a O    27.5100  -20.0900
            102 C5a C    27.5100  -18.9700
            103 N1b N    28.7000  -18.3400
            104 C1b C    28.7000  -16.8000
            105 C5a C    29.8900  -16.1700
            106 N1b N    29.8900  -14.7700
            107 O5a O    31.1500  -16.8700
            108 C1c C    31.1500  -14.0700
            109 C1b C    31.1500  -12.6700
            110 C5a C    32.3400  -14.8400
            111 N1b N    33.5300  -14.1400
            112 O5a O    32.3400  -16.2400
            113 C1c C    34.7200  -14.8400
            114 C1b C    32.3400  -11.9700
            115 C1b C    35.9800  -14.1400
            116 C5a C    34.7200  -16.3100
            117 N1b N    33.5300  -16.9400
            118 O5a O    35.9800  -17.0100
            119 C1c C    33.5300  -18.3400
            120 C1b C    32.4100  -18.8300
            121 C5a C    34.7200  -19.0400
            122 O5a O    36.0500  -18.3400
            123 N1b N    34.7200  -20.4400
            124 C1c C    35.9800  -21.1400
            125 C5a C    37.2400  -20.4400
            126 N1a N    37.2400  -19.0400
            127 O5a O    38.4300  -21.1400
            128 C1b C    33.5300  -12.6700
            129 C1b C    34.7200  -12.0400
            130 C1b C    37.2400  -14.9100
            131 C1b C    38.5000  -14.1400
            132 C1b C    39.6900  -14.9100
            133 N1a N    40.8800  -14.2100
            134 C1b C    32.4100  -20.0900
            135 C1b C    35.9800  -22.5400
            136 C1b C    37.1700  -23.2400
            137 C1b C    38.3600  -22.5400
            138 N1b N    39.5500  -23.2400
            139 C2c C    40.7400  -22.5400
            140 N1a N    41.9300  -23.2400
            141 N2a N    40.7400  -21.1400
            142 C1a C    27.5100  -16.5900
            143 C1a C    25.1300  -16.5900
            144 C1b C    31.3600  -20.6500
            145 C8y C    10.5700  -17.2200
            146 C8y C    10.5700  -18.6200
            147 C8x C    12.8100  -17.9200
            148 N4x N    11.9000  -16.8000
            149 C8x C     9.3800  -16.5200
            150 C8x C     8.1200  -17.2200
            151 C8x C     8.1200  -18.6200
            152 C8x C     9.3800  -19.3200
            153 N1a N    35.9100  -12.8100
            154 N1b N    31.3600  -21.9100
            155 C2c C    30.3100  -22.4700
            156 N1a N    30.3100  -23.7300
            157 N2a N    29.1900  -21.9100
BOND        162
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     5   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   14  15 1
            15   13  16 1
            16    4  17 1
            17   17  18 2
            18   17  19 1
            19   19  20 1 #Up
            20   13  21 2
            21   22  23 1
            22   23  16 1
            23   16  24 1
            24   24  25 1
            25   22  25 1
            26   24  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   15  31 1
            32   31  32 1
            33   32  33 1
            34   19  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   35  38 2
            39   36  39 1 #Down
            40   39  40 1
            41   41  42 2
            42   42  43 1
            43   43  40 2
            44   40  44 1
            45   44  45 2
            46   41  45 1
            47   37  46 1
            48   46  47 1
            49   46  48 2
            50   47  49 1
            51   49  50 1
            52   47  51 1 #Down
            53   52  53 1
            54   53  54 2
            55   54  55 1
            56   55  50 1
            57   52  50 2
            58   20  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   59  61 2
            64   51  62 1
            65   63  62 1 #Up
            66   62  64 2
            67   63  65 1
            68   65  66 1
            69   66  67 1
            70   63  68 1
            71   68  69 1
            72   69  70 1
            73   66  71 2
            74   67  72 1
            75   67  73 1
            76   72  74 1
            77   74  75 1
            78   74  76 2
            79   70  77 1
            80   70  78 2
            81   73  79 1
            82   79  80 1
            83   80  81 1
            84   75  82 1
            85   75  83 1 #Down
            86   83  84 1
            87   82  85 1
            88   85  86 1
            89   85  87 2
            90   86  88 1
            91   86  89 1 #Down
            92   89  90 1
            93   90  91 1
            94   91  92 1
            95   90  93 2
            96   88  94 1
            97   94  95 2
            98   95  96 1
            99   96  97 2
            100  97  98 1
            101  98  99 2
            102  94  99 1
            103  97 100 1
            104 101 102 2
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108  29 102 1 #Up
            109 105 106 1
            110 105 107 2
            111 106 108 1
            112 108 109 1
            113 108 110 1 #Up
            114 110 111 1
            115 110 112 2
            116 113 111 1 #Up
            117 109 114 1
            118 113 115 1
            119 113 116 1
            120 116 117 1
            121 116 118 2
            122 117 119 1
            123 119 120 1
            124 119 121 1 #Down
            125 121 122 2
            126 121 123 1
            127 124 123 1 #Down
            128 124 125 1
            129 125 126 1
            130 125 127 2
            131 114 128 1
            132 128 129 1
            133 115 130 1
            134 130 131 1
            135 131 132 1
            136 132 133 1
            137 120 134 1
            138 124 135 1
            139 135 136 1
            140 136 137 1
            141 137 138 1
            142 138 139 1
            143 139 140 1
            144 139 141 2
            145  30 142 1
            146  30 143 1
            147 134 144 1
            148 145 146 1
            149 146   1 1
            150   1 147 2
            151 147 148 1
            152 145 148 1
            153 145 149 2
            154 149 150 1
            155 150 151 2
            156 151 152 1
            157 146 152 2
            158 129 153 1
            159 144 154 1
            160 154 155 1
            161 155 156 1
            162 155 157 2
///
ENTRY       D09938                      Drug
NAME        Nivocasan (USAN)
FORMULA     C21H22FN3O5
EXACT_MASS  415.1543
MOL_WEIGHT  415.4149
EFFICACY    Hepatoprotectant, Caspase 1 inhibitor
COMMENT     Apoptosis prevention during cell stress
TARGET      CASP1 [HSA:834] [KO:K01370]
DBLINKS     CAS: 908253-63-4
            PubChem: 135626671
            LigandBox: D09938
ATOM        30
            1   C8x C    12.9500  -26.1800
            2   C8x C    12.9500  -27.5800
            3   N5x N    14.1400  -28.2800
            4   C8x C    15.4000  -27.5800
            5   C8y C    15.4000  -26.1800
            6   C8y C    14.1400  -25.4800
            7   C8y C    16.5900  -25.4800
            8   C8x C    16.5900  -24.0800
            9   C8x C    15.4000  -23.3800
            10  C8x C    14.1400  -24.0800
            11  C2y C    17.7800  -26.1800
            12  N2x N    18.2000  -27.5100
            13  O2x O    19.6000  -27.5100
            14  C1z C    20.0200  -26.1800
            15  C1x C    18.9000  -25.3400
            16  C5a C    21.2100  -25.4800
            17  N1b N    22.4000  -26.1800
            18  C1y C    23.5900  -25.4800
            19  C1c C    20.7200  -27.3700
            20  C1a C    22.1200  -27.3700
            21  C1a C    20.0200  -28.5600
            22  C1z C    24.9900  -25.4800
            23  O7x O    25.4100  -24.1500
            24  C7x C    24.2900  -23.3100
            25  C1x C    23.1700  -24.1500
            26  O6a O    24.2900  -21.9100
            27  O1a O    25.5500  -27.0200
            28  C1b C    26.1800  -26.1800
            29  X   F    27.3700  -25.4800
            30  O5a O    21.2100  -24.0800
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  11 1
            17   12  11 2
            18   16  17 1
            19   14  16 1 #Up
            20   18  17 1 #Up
            21   14  19 1 #Down
            22   19  20 1
            23   19  21 1
            24   18  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   18  25 1
            29   24  26 2
            30   22  27 1 #Up
            31   22  28 1 #Down
            32   28  29 1
            33   16  30 2
///
ENTRY       D09939                      Drug
NAME        Olaratumab (USAN/INN);
            Olaratumab (genetical recombination) (JAN);
            Lartruvo (TN)
FORMULA     C6554H10076N1736O2048S40
EXACT_MASS  147148.6495
MOL_WEIGHT  147239.1336
SEQUENCE    (Heavy chain)
            QLQLQESGPG LVKPSETLSL TCTVSGGSIN SSSYYWGWLR QSPGKGLEWI GSFFYTGSTY
            YNPSLRSRLT ISVDTSKNQF SLMLSSVTAA DTAVYYCARQ STYYYGSGNY YGWFDRWDQG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP
            APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            LPPSREEMTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPPAFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H97, H154-H210, H271-H331, H377-H435, H236-H'236, H239-H'239, L23-L88, L134-L194, H230-L214)
  TYPE      Peptide
REMARK      ATC code: L01FX10
EFFICACY    Antineoplastic, Anti-platelet-derived growth factor (PDGF) receptor alpha antibody
  DISEASE   Soft tissue sarcoma [DS:H02427]
COMMENT     Monoclonal antibody
            Treatment of soft tissue sarcoma
TARGET      PDGFRA [HSA:5156] [KO:K04363]
INTERACTION  
DBLINKS     CAS: 1024603-93-7
            PubChem: 124490624
///
ENTRY       D09940                      Drug
NAME        Omadacycline tosylate (USAN);
            Nuzyra (TN)
FORMULA     C29H40N4O7. C7H8O3S
EXACT_MASS  728.3091
MOL_WEIGHT  728.8521
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA15
            Chemical structure group: DG01198
            Product (DG01198): D09940<US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1075240-43-5
            PubChem: 135626672
            LigandBox: D09940
ATOM        51
            1   C8y C    24.3647  -28.8449
            2   C8x C    24.3647  -27.4447
            3   C8y C    25.5549  -26.7446
            4   C8y C    26.8151  -27.4447
            5   C8y C    26.8151  -28.8449
            6   C8y C    25.5549  -29.5450
            7   C1x C    28.0053  -26.7446
            8   C1y C    29.1955  -27.4447
            9   C2y C    29.1955  -28.8449
            10  C5x C    28.0053  -29.5450
            11  C1x C    30.5257  -26.7446
            12  C1y C    31.7159  -27.4447
            13  C1z C    31.7159  -28.8449
            14  C2y C    30.5257  -29.5450
            15  C1y C    32.9061  -26.7446
            16  C2y C    34.1664  -27.4447
            17  C2y C    34.1664  -28.8449
            18  C5x C    32.9061  -29.5450
            19  C1b C    23.1745  -29.5450
            20  N1b N    21.9843  -28.8449
            21  C1b C    20.7940  -29.5450
            22  C1d C    19.6038  -28.8449
            23  C1a C    18.4136  -29.5450
            24  C1a C    19.6038  -27.4447
            25  C1a C    18.3436  -28.1448
            26  O5x O    28.0053  -30.9453
            27  O1a O    30.5257  -30.9453
            28  O1a O    25.5549  -30.9453
            29  O5x O    32.9061  -30.9453
            30  O1a O    31.7159  -30.2452
            31  N1c N    32.9061  -25.3443
            32  C5a C    35.3566  -29.5450
            33  N1a N    36.5468  -28.8449
            34  O5a O    35.3566  -30.9453
            35  N1c N    25.5549  -25.3443
            36  C1a C    24.3647  -24.6442
            37  C1a C    26.7451  -24.6442
            38  O1a O    35.3566  -26.7446
            39  C1a C    31.7159  -24.6442
            40  C1a C    34.0963  -24.6442
            41  C8x C    39.2772  -27.4447
            42  C8x C    39.2772  -28.8449
            43  C8y C    40.4898  -29.5450
            44  C8x C    41.7026  -28.8449
            45  C8x C    41.7026  -27.4447
            46  C8y C    40.4898  -26.7446
            47  S4a S    40.4898  -25.3443
            48  O1d O    41.8901  -25.3443
            49  O1d O    40.4898  -23.9441
            50  O1d O    39.0896  -25.3443
            51  C1a C    40.4898  -30.9453
BOND        54
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   22  25 1
            29   10  26 2
            30   14  27 1
            31    6  28 1
            32   18  29 2
            33   13  30 1 #Down
            34   15  31 1 #Down
            35   17  32 1
            36   32  33 1
            37   32  34 2
            38    3  35 1
            39   35  36 1
            40   35  37 1
            41   16  38 1
            42   31  39 1
            43   31  40 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   46  47 1
            51   47  48 2
            52   47  49 1
            53   47  50 2
            54   43  51 1
///
ENTRY       D09941                      Drug
NAME        Onartuzumab (USAN/INN);
            Onartuzumab (genetical recombination) (JAN)
FORMULA     C4422H6820N1168O1363S31
EXACT_MASS  99085.16
MOL_WEIGHT  99146.489
SEQUENCE    (A chain)
            EVQLVESGGG LVQPGGSLRL SCAASGYTFT SYWLHWVRQA PGKGLEWVGM IDPSNSDTRF
            NPNFKDRFTI SADTSKNTAY LQMNSLRAED TAVYYCATYR SYVTPLDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLSCA VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLVS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (B chain)
            DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSREEMTK NQVSLWCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKSSQSLL YTSSQKNYLA WYQQKPGKAP KLLIYWASTR
            ESGVPSRFSG SGSGTDFTLT ISSLQPEDFA TYYCQQYYAY PWTFGQGTKV EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: A22-A96, A146-A202, A222-C220, A228-B6, A231-B9, A263-A323, A369-A427, B41-B101, B147-B205, C23-C94, C140-C200)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-MET antibody
COMMENT     Monoclonal antibody
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 1133766-06-9
            PubChem: 135626673
///
ENTRY       D09942                      Drug
NAME        Ornithine phenylacetate (USAN)
FORMULA     C8H8O2. C5H12N2O2
EXACT_MASS  268.1423
MOL_WEIGHT  268.3089
EFFICACY    Antidote (ammonia)
COMMENT     Ammonia detoxifying agent
DBLINKS     CAS: 952154-79-9
            PubChem: 135626674
            LigandBox: D09942
ATOM        19
            1   O6a O    10.7100  -25.3400
            2   C6a C    11.9224  -24.6400
            3   C1c C    13.1349  -25.3400
            4   C1b C    14.3473  -24.6400
            5   C1b C    15.5597  -25.3400
            6   C1b C    16.7722  -24.6400
            7   N1a N    17.9846  -25.3400
            8   O6a O    11.9224  -23.2402
            9   N1a N    13.1349  -26.7398
            10  C8x C    21.0000  -25.3400
            11  C8x C    21.0000  -26.7400
            12  C8x C    22.2124  -27.4400
            13  C8x C    23.4249  -26.7400
            14  C8x C    23.4249  -25.3400
            15  C8y C    22.2124  -24.6400
            16  C1b C    22.2124  -23.2402
            17  C6a C    23.4080  -22.5498
            18  O6a O    24.5952  -23.2352
            19  O6a O    23.4082  -21.1403
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 1 #Down
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   10  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
///
ENTRY       D09943                      Drug
NAME        Oxelumab (USAN/INN)
FORMULA     C6424H9920N1704O2014S42
EXACT_MASS  144503.4474
MOL_WEIGHT  144592.44
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFN SYAMSWVRQA PGKGLEWVSI ISGSGGFTYY
            ADSVKGRFTI SRDNSRTTLY LQMNSLRAED TAVYYCAKDR LVAPGTFDYW GQGALVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIS SWLAWYQQKP EKAPKSLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YNSYPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H264-H324, H370-H428, H229-H'229, H232-H'232, L23-L88, L134-L194, H223-L214)
  TYPE      Peptide
EFFICACY    Antiasthmatic
COMMENT     Monoclonal antibody
TARGET      TNFSF4 (OX40L) [HSA:7292] [KO:K05469]
DBLINKS     CAS: 1186098-83-8
            PubChem: 124490625
///
ENTRY       D09944                      Drug
NAME        Ozoralizumab (USAN);
            Ozoralizumab (genetical recombination) (JAN)
FORMULA     C1682H2608N472O538S12
EXACT_MASS  38410.7875
MOL_WEIGHT  38434.3245
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Anti-inflammatory, Anti-TNF-alpha antibody
COMMENT     Monoclonal antibody, nanobody
            Treatment of inflammation
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 1167985-17-2
            PubChem: 124490626
///
ENTRY       D09945                      Drug
NAME        Pegdinetanib (USAN/INN)
FORMULA     C468H729N125O139S
EXACT_MASS  10356.3539
MOL_WEIGHT  10362.615
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
COMMENT     PEGylated peptide
            angiogenesis inhibitor
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 906450-24-6
            PubChem: 124490627
///
ENTRY       D09946                      Drug
NAME        Peginesatide (USAN/INN)
FORMULA     C231H350N62O58S6(C2H4O)n
REMARK      ATC code: B03XA04
            Chemical structure group: DG00178
EFFICACY    Anti-anemic, Erythropoietin receptor agonist
COMMENT     a functional analog of erythropoietin [HSA:2056] [KO:K05437]
            Treatment of anemia associated with chronic kidney disease
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 913976-27-9
            PubChem: 124490628
            ChEBI: 66889
///
ENTRY       D09947                      Drug
NAME        Peginesatide acetate (JAN/USAN);
            Omontys (TN)
FORMULA     C231H350N62O58S6(C2H4O)n. (C2H4O)2
REMARK      ATC code: B03XA04
            Chemical structure group: DG00178
EFFICACY    Anti-anemic, Erythropoietin receptor agonist
COMMENT     a functional analog of erythropoietin [HSA:2056] [KO:K05437]
            Treatment of anemia associated with chronic kidney disease
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 1185870-58-9
            PubChem: 124490629
            ChEBI: 66895
///
ENTRY       D09948                      Drug
NAME        Plecanatide (USAN/INN);
            Trulance (TN)
FORMULA     C65H104N18O26S4
EXACT_MASS  1680.6252
MOL_WEIGHT  1681.8863
SEQUENCE    Asn Asp Glu Cys Glu Leu Cys Val Asn Val Ala Cys Thr Gly Cys Leu
            (Disulfide bridge: 4-12, 7-15)
  TYPE      Peptide
REMARK      ATC code: A06AX07
            Product: D09948<US>
EFFICACY    Peristaltic accelerator, Enterotoxin receptor agonist
  DISEASE   Irritable bowel syndrome [DS:H01615]
COMMENT     synthetic analog of Uroguanylin [CPD:C16006]
            Chronic constipation, irritable bowel syndrome with constipation
TARGET      GUCY2C [HSA:2984] [KO:K12320]
DBLINKS     CAS: 467426-54-6
            PubChem: 124490630
///
ENTRY       D09949                      Drug
NAME        Pomaglumetad methionil (USAN);
            Pomaglumetad methionil monohydrate
FORMULA     C12H18N2O7S2. H2O
EXACT_MASS  384.0661
MOL_WEIGHT  384.4258
REMARK      Chemical structure group: DG02201
EFFICACY    Antipsychotic, Metabotropic glutamate receptor agonist
COMMENT     Active form of prodrug: LY404039 [CPD:C21577]
            Treatment of schizophrenia
TARGET      GRM2 [HSA:2912] [KO:K04605]
            GRM3 [HSA:2913] [KO:K04606]
DBLINKS     CAS: 956385-05-0
            PubChem: 135626675
            LigandBox: D09949
ATOM        24
            1   O0  O    22.9600  -25.9700
            2   C1y C    15.4700  -21.7000
            3   C1y C    16.7300  -22.4000
            4   C1y C    16.7300  -21.0000
            5   C1z C    17.9900  -22.8900
            6   C1x C    18.8300  -21.7000
            7   S2x S    18.0600  -20.5800
            8   C6a C    14.0700  -21.7000
            9   O6a O    13.3700  -20.5100
            10  O6a O    13.3700  -22.8900
            11  N1b N    17.9900  -24.2900
            12  C6a C    19.1800  -23.5900
            13  O6a O    20.3700  -22.8900
            14  O6a O    19.1800  -24.9900
            15  C5a C    16.7776  -24.9900
            16  O5a O    15.5821  -24.2996
            17  C1c C    16.7775  -26.3898
            18  C1b C    15.5819  -27.0802
            19  N1a N    18.0068  -27.0997
            20  C1b C    14.3948  -26.3948
            21  S2a S    13.2034  -27.0828
            22  C1a C    12.0141  -26.3961
            23  O3c O    19.4600  -20.5800
            24  O3c O    18.0600  -19.1800
BOND        24
            1     2   3 1
            2     3   4 1
            3     4   2 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     4   7 1
            8     2   8 1 #Up
            9     8   9 1
            10    8  10 2
            11    5  11 1 #Down
            12    5  12 1 #Up
            13   12  13 1
            14   12  14 2
            15   11  15 1
            16   15  16 2
            17   15  17 1
            18   17  18 1
            19   17  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23    7  23 2
            24    7  24 2
///
ENTRY       D09950                      Drug
NAME        Ponatinib (USAN/INN)
FORMULA     C29H27F3N6O
EXACT_MASS  532.2198
MOL_WEIGHT  532.5595
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EA05
            Chemical structure group: DG00722
            Product (DG00722): D09951<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      BCR-ABL [HSA:25] [KO:K06619]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 943319-70-8
            PubChem: 135626676
            ChEBI: 78543
            PDB-CCD: 0LI
            LigandBox: D09950
ATOM        39
            1   N1y N    31.5700  -28.2800
            2   C1x C    31.5700  -29.6800
            3   C1x C    32.7600  -30.3800
            4   N1y N    34.0200  -29.6800
            5   C1x C    34.0200  -28.2800
            6   C1x C    32.7600  -27.5800
            7   C1a C    35.2100  -30.3800
            8   C1b C    30.3547  -27.5849
            9   C8y C    29.1663  -28.2777
            10  C8y C    27.9699  -27.5935
            11  C8x C    26.7603  -28.2984
            12  C8y C    26.7660  -29.6984
            13  C8x C    27.9623  -30.3826
            14  C8x C    29.1719  -29.6777
            15  C1d C    28.0339  -26.1805
            16  X   F    28.0339  -24.7805
            17  X   F    26.6339  -26.1805
            18  X   F    29.4339  -26.1805
            19  N1b N    25.5454  -30.4100
            20  C5a C    24.3207  -29.7101
            21  C8y C    23.1022  -30.4211
            22  O5a O    24.3149  -28.2802
            23  C8x C    21.8974  -29.7332
            24  C8y C    20.6884  -30.4390
            25  C8y C    20.6951  -31.8390
            26  C8x C    21.8999  -32.5269
            27  C8x C    23.1090  -31.8211
            28  C1a C    19.5001  -32.5369
            29  C3b C    19.5013  -29.7610
            30  C3b C    18.2888  -29.0610
            31  C8y C    17.0764  -28.3610
            32  C8x C    17.0548  -26.9502
            33  N5x N    15.7070  -26.5340
            34  C8y C    14.8946  -27.6872
            35  N4y N    15.7404  -28.8162
            36  C8x C    13.5046  -27.8539
            37  C8x C    12.9539  -29.1411
            38  C8x C    13.7997  -30.2700
            39  N5x N    15.1897  -30.1033
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   10  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   12  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
            30   25  28 1
            31   24  29 1
            32   29  30 3
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   31  35 1
            39   34  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   35  39 1
///
ENTRY       D09951                      Drug
NAME        Ponatinib hydrochloride (JAN/USAN);
            Iclusig (TN)
FORMULA     C29H27F3N6O. HCl
EXACT_MASS  568.1965
MOL_WEIGHT  569.0204
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA05
            Chemical structure group: DG00722
            Product (DG00722): D09951<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Chronic myeloid leukemia [DS:H00004]
            Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
            Chronic myeloid leukemia (T315I positive) [DS:H00004] 
            Acute lymphoblastic leukemia (T315I positive, Philadelphia chromosome positive) [DS:H00001]
TARGET      BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
  NETWORK   N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1114544-31-8
            PubChem: 135626677
            ChEBI: 191940
            LigandBox: D09951
ATOM        40
            1   X   Cl   31.8649  -28.2249
            2   N1y N    32.5500  -22.8200
            3   C1x C    32.5500  -24.2200
            4   C1x C    33.7400  -24.9200
            5   N1y N    35.0000  -24.2200
            6   C1x C    35.0000  -22.8200
            7   C1x C    33.7400  -22.1200
            8   C1a C    36.1900  -24.9200
            9   C1b C    31.2900  -22.1200
            10  C8y C    30.1700  -22.8200
            11  C8y C    28.9800  -22.1200
            12  C8x C    27.7200  -22.8200
            13  C8y C    27.7200  -24.2200
            14  C8x C    28.9100  -24.9200
            15  C8x C    30.1700  -24.2200
            16  C1d C    28.9800  -20.7200
            17  X   F    28.9800  -19.3200
            18  X   F    27.5800  -20.7200
            19  X   F    30.3800  -20.7200
            20  N1b N    26.5300  -24.9200
            21  C5a C    25.2700  -24.2200
            22  C8y C    24.0800  -24.9200
            23  O5a O    25.2700  -22.8200
            24  C8x C    22.8900  -24.2900
            25  C8y C    21.7000  -24.9900
            26  C8y C    21.7000  -26.3900
            27  C8x C    22.8900  -27.0200
            28  C8x C    24.0800  -26.3200
            29  C1a C    20.4400  -27.0900
            30  C3b C    20.4400  -24.2900
            31  C3b C    19.2500  -23.5900
            32  C8y C    18.0600  -22.8900
            33  C8x C    18.0600  -21.4900
            34  N5x N    16.6600  -21.0700
            35  C8y C    15.8900  -22.1900
            36  N4y N    16.7300  -23.3100
            37  C8x C    14.4900  -22.4000
            38  C8x C    13.9300  -23.6600
            39  C8x C    14.7700  -24.7800
            40  N5x N    16.1700  -24.6400
BOND        43
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     5   8 1
            8     2   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   11  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
            20   13  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   22  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   22  28 1
            30   26  29 1
            31   25  30 1
            32   30  31 3
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   32  36 1
            39   35  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   36  40 1
///
ENTRY       D09952                      Drug
NAME        Ponezumab (USAN/INN)
FORMULA     C6552H10158N1730O2090S52
EXACT_MASS  148178.7239
MOL_WEIGHT  148270.4779
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYYTE AYYIHWVRQA PGQGLEWMGR IDPATGNTKY
            APRLQDRVTM TRDTSTSTVY MELSSLRSED TAVYYCASLY SLPVYWGQGT TVTVSSASTK
            GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS NFGTQTYTCN VDHKPSNTKV DKTVERKCCV ECPPCPAPPV AGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSHEDPEVQF NWYVDGVEVH NAKTKPREEQ FNSTFRVVSV
            LTVVHQDWLN GKEYKCKVSN KGLPSSIEKT ISKTKGQPRE PQVYTLPPSR EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PMLDSDGSFF LYSKLTVDKS RWQQGNVFSC
            SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCKSSQSLL YSDAKTYLNW FQQRPGQSPR RLIYQISRLD
            PGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCLQGTHYP VLFGQGTRLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H143-H199, H256-H316, H362-H420, H218-H'218, H219-H'219, H222-H'222, H225-H'225, L23-L93, L139-L199, H130-L219)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1178862-65-1
            PubChem: 124490631
///
ENTRY       D09953                      Drug
NAME        Pridopidine (USAN/INN)
FORMULA     C15H23NO2S
EXACT_MASS  281.145
MOL_WEIGHT  281.4136
REMARK      Chemical structure group: DG01325
EFFICACY    Antipsychotic, Antiparkinsonian
COMMENT     Treatment of schizophrenia, Parkinson's disease and Huntington's disease
TARGET      DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 346688-38-8
            PubChem: 135626678
            LigandBox: D09953
ATOM        19
            1   C1x C    16.1700  -24.9200
            2   N1y N    16.1700  -26.3200
            3   C1x C    17.3824  -27.0200
            4   C1x C    18.5949  -26.3200
            5   C1y C    18.5949  -24.9200
            6   C1x C    17.3824  -24.2200
            7   C8y C    19.8260  -24.2090
            8   C8x C    21.0312  -24.9047
            9   C8x C    22.2435  -24.2046
            10  C8x C    22.2435  -22.8046
            11  C8y C    21.0383  -22.1089
            12  C8x C    19.8259  -22.8090
            13  C1b C    14.9576  -27.0200
            14  C1b C    13.7621  -26.3296
            15  C1a C    12.5747  -27.0151
            16  S4a S    21.0385  -20.7204
            17  C1a C    21.0385  -19.3204
            18  O3c O    22.4385  -20.7204
            19  O3c O    19.6385  -20.7204
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
///
ENTRY       D09954                      Drug
NAME        Pridopidine hydrochloride (USAN)
FORMULA     C15H23NO2S. HCl
EXACT_MASS  317.1216
MOL_WEIGHT  317.8746
REMARK      Chemical structure group: DG01325
EFFICACY    Antipsychotic, Antiparkinsonian
COMMENT     Treatment of schizophrenia, Parkinson's disease and Huntington's disease
TARGET      DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 882737-42-0
            PubChem: 135626679
            LigandBox: D09954
ATOM        20
            1   C1x C    28.7700  -29.1900
            2   N1y N    28.7700  -30.5900
            3   C1x C    30.0300  -31.2900
            4   C1x C    31.2200  -30.5900
            5   C1y C    31.2200  -29.1900
            6   C1x C    30.0300  -28.4900
            7   C8y C    32.4800  -28.4900
            8   C8x C    33.6700  -29.1200
            9   C8x C    34.8600  -28.4200
            10  C8x C    34.8600  -27.0200
            11  C8y C    33.6700  -26.3200
            12  C8x C    32.4800  -27.0200
            13  C1b C    27.5800  -31.2900
            14  C1b C    26.3900  -30.5900
            15  C1a C    25.2000  -31.2900
            16  S4a S    33.6700  -24.9900
            17  C1a C    33.6700  -23.5900
            18  O3c O    35.0700  -24.9900
            19  O3c O    32.2700  -24.9900
            20  X   Cl   26.7400  -26.7400
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
///
ENTRY       D09955                      Drug
NAME        Quizartinib (USAN/INN)
FORMULA     C29H32N6O4S
EXACT_MASS  560.2206
MOL_WEIGHT  560.6672
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EX11
            Chemical structure group: DG01364
            Product (DG01364): D09956<JP>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 950769-58-1
            PubChem: 135626680
            ChEBI: 90217
            PDB-CCD: P30
            LigandBox: D09955
ATOM        40
            1   C1x C    36.8374  -17.7901
            2   O2x O    36.8374  -19.1909
            3   C1x C    35.6467  -19.8912
            4   C1x C    34.3861  -19.1909
            5   N1y N    34.3861  -17.7901
            6   C1x C    35.6467  -17.0898
            7   C1b C    33.1954  -17.0898
            8   C1b C    32.0048  -17.7901
            9   O2a O    30.8142  -17.0898
            10  C8y C    29.6235  -17.7901
            11  C8x C    29.6235  -19.1909
            12  C8x C    28.3628  -19.8912
            13  C8y C    27.1722  -19.1909
            14  C8y C    27.1722  -17.7901
            15  C8x C    28.3628  -17.0898
            16  N4y N    25.8415  -19.6111
            17  C8y C    25.0011  -18.4905
            18  S2x S    25.8415  -17.3699
            19  C8x C    25.0011  -20.7317
            20  C8y C    23.6704  -20.3115
            21  N5x N    23.6704  -18.9107
            22  C8y C    22.4797  -21.0118
            23  C8x C    22.4797  -22.4126
            24  C8x C    21.2891  -23.1130
            25  C8y C    20.0284  -22.4126
            26  C8x C    20.0284  -21.0118
            27  C8x C    21.2891  -20.3115
            28  N1b N    18.8378  -23.1130
            29  C5a C    17.6472  -22.4126
            30  N1b N    16.4565  -23.1130
            31  O5a O    17.6472  -21.0118
            32  C8y C    15.2659  -22.4126
            33  N5x N    13.8651  -22.4126
            34  O2x O    13.3749  -21.0819
            35  C8y C    14.5655  -20.2414
            36  C8x C    15.6861  -21.0819
            37  C1d C    14.5655  -18.8407
            38  C1a C    14.5655  -17.4399
            39  C1a C    15.9655  -18.8407
            40  C1a C    13.1655  -18.8407
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   17  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   22  27 2
            32   25  28 1
            33   28  29 1
            34   29  30 1
            35   29  31 2
            36   30  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 1
            40   35  36 2
            41   32  36 1
            42   35  37 1
            43   37  38 1
            44   37  39 1
            45   37  40 1
///
ENTRY       D09956                      Drug
NAME        Quizartinib dihydrochloride (USAN);
            Quizartinib hydrochloride (JAN);
            Vanflyta (TN)
FORMULA     C29H32N6O4S. 2HCl
EXACT_MASS  632.1739
MOL_WEIGHT  633.5891
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX11
            Chemical structure group: DG01364
            Product (DG01364): D09956<JP>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      FLT3* (CD135) [HSA_VAR:2322v2] [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1132827-21-4
            PubChem: 135626681
            LigandBox: D09956
ATOM        42
            1   C1x C    36.8200  -17.7100
            2   O2x O    36.8200  -19.1100
            3   C1x C    35.6300  -19.8100
            4   C1x C    34.3700  -19.1100
            5   N1y N    34.3700  -17.7100
            6   C1x C    35.6300  -17.0100
            7   C1b C    33.1800  -17.0100
            8   C1b C    31.9900  -17.7100
            9   O2a O    30.8000  -17.0100
            10  C8y C    29.6100  -17.7100
            11  C8x C    29.6100  -19.1100
            12  C8x C    28.3500  -19.8100
            13  C8y C    27.1600  -19.1100
            14  C8y C    27.1600  -17.7100
            15  C8x C    28.3500  -17.0100
            16  N4y N    25.8300  -19.5300
            17  C8y C    24.9900  -18.4100
            18  S2x S    25.8300  -17.2900
            19  C8x C    24.9900  -20.6500
            20  C8y C    23.6600  -20.2300
            21  N5x N    23.6600  -18.8300
            22  C8y C    22.4700  -20.9300
            23  C8x C    22.4700  -22.3300
            24  C8x C    21.2800  -23.0300
            25  C8y C    20.0200  -22.3300
            26  C8x C    20.0200  -20.9300
            27  C8x C    21.2800  -20.2300
            28  N1b N    18.8300  -23.0300
            29  C5a C    17.6400  -22.3300
            30  N1b N    16.4500  -23.0300
            31  O5a O    17.6400  -20.9300
            32  C8y C    15.2600  -22.3300
            33  N5x N    13.8600  -22.3300
            34  O2x O    13.3700  -21.0000
            35  C8y C    14.5600  -20.1600
            36  C8x C    15.6800  -21.0000
            37  C1d C    14.5600  -18.7600
            38  C1a C    14.5600  -17.3600
            39  C1a C    15.9600  -18.7600
            40  C1a C    13.1600  -18.7600
            41  X   Cl   31.2200  -22.1900
            42  X   Cl   31.2200  -23.8000
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   17  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   22  27 2
            32   25  28 1
            33   28  29 1
            34   29  30 1
            35   29  31 2
            36   30  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 1
            40   35  36 2
            41   32  36 1
            42   35  37 1
            43   37  38 1
            44   37  39 1
            45   37  40 1
///
ENTRY       D09957                      Drug
NAME        Rezatomidine (USAN/INN)
FORMULA     C13H16N2S
EXACT_MASS  232.1034
MOL_WEIGHT  232.3445
EFFICACY    Analgesic
COMMENT     Treatment of chronic pain
DBLINKS     CAS: 847829-38-3
            PubChem: 135626682
            LigandBox: D09957
ATOM        16
            1   C8x C    26.3200  -21.4900
            2   C8y C    26.3200  -20.0900
            3   N4x N    27.6500  -19.6700
            4   C8y C    28.4900  -20.7900
            5   N4x N    27.6500  -21.9100
            6   S0  S    29.8900  -20.7900
            7   C1c C    25.1300  -19.3900
            8   C8y C    23.9400  -20.0900
            9   C8x C    23.9400  -21.4900
            10  C8x C    22.6800  -22.1900
            11  C8x C    21.4900  -21.4900
            12  C8y C    21.4900  -20.0900
            13  C8y C    22.6800  -19.3900
            14  C1a C    22.6800  -17.9900
            15  C1a C    20.3000  -19.3900
            16  C1a C    25.1300  -17.9900
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     7   8 1
            8     7   2 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   13  14 1
            16   12  15 1
            17    7  16 1 #Down
///
ENTRY       D09958                      Drug
NAME        Rilpivirine hydrochloride (JAN/USAN);
            Edurant (TN)
FORMULA     C22H18N6. HCl
EXACT_MASS  402.136
MOL_WEIGHT  402.8795
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AG05
            Chemical structure group: DG00663
            Product (DG00663): D09720<JP> D09958<JP/US>
            Product (mixture): D10571<US> D10836<JP/US> D11282<JP/US> D11966<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 700361-47-3
            PubChem: 135626683
            ChEBI: 68602
            LigandBox: D09958
ATOM        29
            1   C8y C    25.2700  -26.3900
            2   C8x C    25.2700  -27.7900
            3   C8y C    26.4600  -28.4900
            4   C8y C    27.7200  -27.7900
            5   C8y C    27.7200  -26.3900
            6   C8x C    26.4600  -25.6900
            7   N1b N    28.9100  -28.4900
            8   C8y C    30.1700  -27.7900
            9   N5x N    31.2900  -28.4900
            10  C8y C    32.5500  -27.7900
            11  N5x N    32.5500  -26.3900
            12  C8x C    31.3600  -25.6900
            13  C8x C    30.1700  -26.3900
            14  N1b N    33.8100  -28.4900
            15  C8y C    35.0000  -27.7900
            16  C8x C    36.1900  -28.4900
            17  C8x C    37.3800  -27.7900
            18  C8y C    37.3800  -26.3900
            19  C8x C    36.1900  -25.6900
            20  C8x C    35.0000  -26.3900
            21  C1a C    28.9100  -25.6900
            22  C3b C    38.6400  -25.6900
            23  N3a N    39.8300  -24.9900
            24  C2b C    24.0800  -25.6900
            25  C2b C    22.8200  -26.3900
            26  C3b C    21.6300  -25.6900
            27  N3a N    20.4400  -24.9900
            28  C1a C    26.4600  -29.8900
            29  X   Cl   39.9000  -29.3300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    5  21 1
            24   18  22 1
            25   22  23 3
            26    1  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 3
            30    3  28 1
///
ENTRY       D09959                      Drug
NAME        Ruxolitinib (USAN/INN)
FORMULA     C17H18N6
EXACT_MASS  306.1593
MOL_WEIGHT  306.365
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EJ01
            Chemical structure group: DG00719
            Product (DG00719): D09960<JP/US>
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 941678-49-5
            PubChem: 135626684
            ChEBI: 66919
            PDB-CCD: RXT
            LigandBox: D09959
ATOM        23
            1   C8x C    19.8100  -17.0100
            2   N5x N    19.8100  -18.4100
            3   C8y C    21.0000  -19.1100
            4   C8y C    22.2600  -18.4100
            5   C8y C    22.2600  -17.0100
            6   N5x N    21.0000  -16.3100
            7   C8x C    23.5900  -18.8300
            8   C8x C    24.3600  -17.7100
            9   N4x N    23.5900  -16.5900
            10  C8y C    21.0000  -20.5100
            11  C8x C    19.8800  -21.3500
            12  N4y N    20.3000  -22.6800
            13  N5x N    21.7000  -22.6800
            14  C8x C    22.1900  -21.3500
            15  C1b C    17.9200  -22.6800
            16  C1c C    19.1100  -23.3800
            17  C1y C    19.1100  -24.7800
            18  C3b C    17.9314  -21.2800
            19  N3a N    17.9314  -19.8800
            20  C1x C    17.9774  -25.6029
            21  C1x C    18.4100  -26.9344
            22  C1x C    19.8100  -26.9344
            23  C1x C    20.2426  -25.6029
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  16 1
            18   16  12 1
            19   16  17 1 #Up
            20   15  18 1
            21   18  19 3
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   17  23 1
///
ENTRY       D09960                      Drug
NAME        Ruxolitinib phosphate (JAN/USAN);
            Jakafi (TN);
            Jakavi (TN);
            Opzelura (TN)
FORMULA     C17H18N6. H3PO4
EXACT_MASS  404.1362
MOL_WEIGHT  404.3602
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EJ01
            Chemical structure group: DG00719
            Product (DG00719): D09960<JP/US>
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
  DISEASE   Myelofibrosis [DS:H01605]
            Polycythemia vera [DS:H00012]
            Acute graft-versus-host disease [DS:H00084]
            Chronic graft-versus-host disease [DS:H00084]
            Atopic dermatitis [DS:H01358]
            Nonsegmental vitiligo [DS:H01372]
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1092939-17-7
            PubChem: 135626685
            ChEBI: 66917
            LigandBox: D09960
ATOM        28
            1   C8x C    28.7700  -22.8200
            2   N5x N    28.7700  -24.2200
            3   C8y C    29.9600  -24.9200
            4   C8y C    31.2200  -24.2200
            5   C8y C    31.2200  -22.8200
            6   N5x N    29.9600  -22.1200
            7   C8x C    32.5500  -24.6400
            8   C8x C    33.3200  -23.5200
            9   N4x N    32.5500  -22.4000
            10  C8y C    29.9600  -26.3200
            11  C8x C    28.8400  -27.1600
            12  N4y N    29.2600  -28.4900
            13  N5x N    30.6600  -28.4900
            14  C8x C    31.1500  -27.1600
            15  C1b C    26.8800  -28.4900
            16  C1c C    28.0700  -29.1900
            17  C1y C    28.0700  -30.5900
            18  C3b C    26.8800  -27.0900
            19  N3a N    26.8800  -25.6900
            20  C1x C    26.9500  -31.4300
            21  C1x C    27.3700  -32.7600
            22  C1x C    28.7700  -32.7600
            23  C1x C    29.1900  -31.4300
            24  O1c O    34.0900  -27.9300
            25  P1b P    35.4900  -27.9300
            26  O1c O    36.8900  -27.9300
            27  O1c O    35.4900  -26.5300
            28  O1c O    35.4900  -29.3300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  16 1
            18   16  12 1
            19   16  17 1 #Up
            20   15  18 1
            21   18  19 3
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   17  23 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   25  28 1
///
ENTRY       D09961                      Drug
NAME        Samalizumab (USAN/INN)
FORMULA     C6542H10086N1702O2102S46
EXACT_MASS  147594.181
MOL_WEIGHT  147685.2144
SEQUENCE    (Heavy chain)
            QVQLQQSGSE LKKPGASVKI SCKASGYSFT DYIILWVRQN PGKGLEWIGH IDPYYGSSNY
            NLKFKGRVTI TADQSTTTAY MELSSLRSED TAVYYCGRSK RDYFDYWGQG TTLTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SNFGTQTYTC NVDHKPSNTK VDKTVERKCC VECPPCPAPP VAGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE QFNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS QEEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK SRWQEGNVFS
            CSVMHEALHN HYTQKSLSLS LG
            (Light chain)
            DIQMTQSPSS LSASIGDRVT ITCKASQDIN SYLSWFQQKP GKAPKLLIYR ANRLVDGVPS
            RFSGSGSGTD YTLTISSLQP EDFAVYYCLQ YDEFPYTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H144-H200, H257-H317, H363-H421, H219-H'219, H220-H'220, H223-H'223, H226-H'226, L23-L88, L134-L194, H131-L214)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD200 antibody
COMMENT     Monoclonal antibody
TARGET      CD200 [HSA:4345] [KO:K06556]
DBLINKS     PubChem: 124490632
///
ENTRY       D09962                      Drug
NAME        Simenepag (USAN/INN)
FORMULA     C23H29NO5S
EXACT_MASS  431.1766
MOL_WEIGHT  431.5451
REMARK      Chemical structure group: DG02024
EFFICACY    Antiglaucoma
COMMENT     Treatment of glaucoma, ocular hypertension
DBLINKS     CAS: 910562-15-1
            PubChem: 135626686
            LigandBox: D09962
ATOM        30
            1   N1y N    20.6500  -24.9200
            2   C1y C    20.6500  -26.3200
            3   C8y C    21.8400  -24.2200
            4   C1b C    21.8400  -27.0200
            5   C5x C    19.3200  -24.5000
            6   C1x C    18.4800  -25.6200
            7   C1x C    19.3200  -26.7400
            8   O2a O    23.0300  -26.3200
            9   C1b C    24.2200  -27.0200
            10  C8y C    25.4100  -26.3200
            11  C8x C    23.0300  -24.9200
            12  C8x C    24.2900  -24.2200
            13  C8y C    24.2900  -22.8200
            14  C8x C    23.1000  -22.1200
            15  C8x C    21.8400  -22.8200
            16  C1c C    25.4800  -22.1200
            17  C1b C    26.6700  -22.8200
            18  O1a O    25.4800  -20.7200
            19  C1b C    27.8600  -22.1200
            20  C1b C    29.1200  -22.8200
            21  C1b C    30.3100  -22.1200
            22  C1a C    31.5000  -22.8200
            23  C8x C    25.4100  -24.9200
            24  S2x S    26.7400  -26.7400
            25  C8y C    27.5800  -25.6200
            26  C8x C    26.7400  -24.5000
            27  O5x O    18.9000  -23.1700
            28  C6a C    29.0500  -25.6200
            29  O6a O    29.7500  -26.8800
            30  O6a O    29.7500  -24.4300
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
///
ENTRY       D09963                      Drug
NAME        Simenepag isopropyl (USAN)
FORMULA     C26H35NO5S
EXACT_MASS  473.2236
MOL_WEIGHT  473.6248
REMARK      Chemical structure group: DG02024
EFFICACY    Antiglaucoma
COMMENT     Treatment of glaucoma, ocular hypertension
DBLINKS     CAS: 910562-13-9
            PubChem: 135626687
            LigandBox: D09963
ATOM        33
            1   N1y N    20.7200  -21.1400
            2   C1y C    20.7200  -22.5400
            3   C8y C    21.9100  -20.4400
            4   C1b C    21.9100  -23.2400
            5   C5x C    19.3900  -20.7200
            6   C1x C    18.5500  -21.8400
            7   C1x C    19.3900  -22.9600
            8   O2a O    23.1000  -22.5400
            9   C1b C    24.2900  -23.2400
            10  C8y C    25.4800  -22.5400
            11  C8x C    23.1000  -21.1400
            12  C8x C    24.3600  -20.4400
            13  C8y C    24.3600  -19.0400
            14  C8x C    23.1700  -18.3400
            15  C8x C    21.9100  -19.0400
            16  C1c C    25.5500  -18.3400
            17  C1b C    26.7400  -19.0400
            18  O1a O    25.5500  -16.9400
            19  C1b C    27.9300  -18.3400
            20  C1b C    29.1900  -19.0400
            21  C1b C    30.3800  -18.3400
            22  C1a C    31.5700  -19.0400
            23  C8x C    25.4800  -21.1400
            24  S2x S    26.8100  -22.9600
            25  C8y C    27.6500  -21.8400
            26  C8x C    26.8100  -20.7200
            27  O5x O    18.9700  -19.3900
            28  C7a C    29.1200  -21.8400
            29  O7a O    29.8200  -23.1000
            30  O6a O    29.8200  -20.6500
            31  C1c C    31.2198  -23.1231
            32  C1a C    31.9501  -21.9054
            33  C1a C    31.8900  -24.3293
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1 #Up
            4     1   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    3  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    3  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   23  10 2
            25   10  24 1
            26   24  25 1
            27   25  26 2
            28   23  26 1
            29    5  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   31  33 1
///
ENTRY       D09964                      Drug
NAME        Almorexant (INN)
FORMULA     C29H31F3N2O3
EXACT_MASS  512.2287
MOL_WEIGHT  512.5633
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
EFFICACY    Hypnotic, Orexin receptor antagonist
TARGET      HCRTR [HSA:3061 3062] [KO:K04238 K04239]
DBLINKS     CAS: 871224-64-5
            PubChem: 124490633
            ChEBI: 177401
            LigandBox: D09964
ATOM        37
            1   C8y C    20.0200  -25.7600
            2   C8y C    20.0200  -27.1600
            3   C1x C    21.2324  -27.8600
            4   C1x C    22.4449  -27.1600
            5   N1y N    22.4449  -25.7600
            6   C1y C    21.2324  -25.0600
            7   C8x C    18.8076  -25.0600
            8   C8y C    17.5951  -25.7600
            9   C8y C    17.5951  -27.1600
            10  C8x C    18.8076  -27.8600
            11  O2a O    16.3640  -25.0490
            12  C1a C    15.1588  -25.7447
            13  O2a O    16.3640  -27.8710
            14  C1a C    15.1588  -27.1753
            15  C1b C    21.2324  -23.6602
            16  C1c C    23.6760  -25.0490
            17  C5a C    24.8812  -25.7447
            18  N1b N    26.0635  -25.0619
            19  O5a O    24.8816  -27.1596
            20  C1a C    27.2575  -25.7512
            21  C8y C    23.6757  -23.6601
            22  C8x C    24.8762  -22.9666
            23  C8x C    24.8759  -21.5666
            24  C8x C    23.6633  -20.8669
            25  C8x C    22.4628  -21.5604
            26  C8x C    22.4631  -22.9604
            27  C1b C    20.0032  -22.9503
            28  C8y C    20.0034  -21.5601
            29  C8x C    21.2284  -20.8530
            30  C8x C    21.2285  -19.4530
            31  C8y C    20.0161  -18.7529
            32  C8x C    18.7912  -19.4600
            33  C8x C    18.7910  -20.8600
            34  C1d C    20.0163  -17.3600
            35  X   F    20.0163  -15.9600
            36  X   F    21.4163  -17.3600
            37  X   F    18.6163  -17.3600
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    6  15 1 #Down
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   16  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   15  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
///
ENTRY       D09965                      Drug
NAME        Solithromycin (JAN/USAN)
FORMULA     C43H65FN6O10
EXACT_MASS  844.4746
MOL_WEIGHT  845.0088
REMARK      ATC code: J01FA16
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 760981-83-7
            PubChem: 135626688
            LigandBox: D09965
ATOM        60
            1   C1y C    23.9364  -17.0659
            2   C5x C    22.7549  -17.7609
            3   C1y C    23.9364  -15.6760
            4   C1z C    22.7549  -19.0813
            5   C1z C    22.7549  -15.0505
            6   C7x C    21.5736  -19.7763
            7   C1x C    22.7549  -13.6606
            8   O7x O    20.3922  -19.0813
            9   C1y C    21.5736  -13.0351
            10  C1y C    20.3922  -17.7609
            11  C5x C    20.3922  -13.6606
            12  C1y C    20.3922  -15.0505
            13  O5x O    21.5736  -17.0659
            14  O6a O    21.5736  -21.0967
            15  C1z C    19.2107  -17.0659
            16  C1y C    19.2107  -15.6760
            17  C1a C    18.8632  -18.3168
            18  C1a C    19.2107  -14.3555
            19  O5x O    19.2107  -12.9656
            20  C1a C    21.5736  -11.6452
            21  O2a O    23.3804  -13.5216
            22  C1a C    24.2144  -14.4250
            23  O2a O    25.6043  -15.5370
            24  C1y C    26.9942  -16.0930
            25  C1y C    28.2452  -15.3980
            26  O2x O    27.0637  -17.4134
            27  C1y C    29.4266  -16.0930
            28  O1a O    28.3147  -14.0776
            29  C1y C    28.2452  -18.1778
            30  C1x C    29.4266  -17.4829
            31  N1c N    30.6080  -15.4675
            32  C1a C    28.2452  -19.4983
            33  C1a C    31.7895  -16.0930
            34  C1a C    30.6080  -14.0776
            35  C1a C    25.1178  -17.7609
            36  C1b C    19.4192  -18.6643
            37  C1a C    19.4192  -19.9848
            38  C1a C    23.3804  -12.2012
            39  N1y N    17.3343  -15.2590
            40  C7x C    16.5004  -16.3709
            41  O7x O    17.3343  -17.4829
            42  O6a O    15.1104  -16.3709
            43  C1b C    17.3343  -13.8691
            44  C1b C    16.1529  -13.1741
            45  C1b C    14.9714  -13.8691
            46  C1b C    13.7900  -13.1741
            47  N4y N    12.6086  -13.8691
            48  C8x C    11.4877  -13.0471
            49  C8y C    10.3597  -13.8590
            50  N5x N    10.7833  -15.1829
            51  N5x N    12.1732  -15.1891
            52  C8y C     9.0652  -13.4321
            53  C8x C     9.0684  -12.0622
            54  C8x C     7.8643  -11.3679
            55  C8x C     6.6611  -12.0636
            56  C8y C     6.6619  -13.4341
            57  C8x C     7.8659  -14.1284
            58  N1a N     5.4283  -14.1473
            59  C1a C    22.7549  -20.4712
            60  X   F    24.1449  -19.0813
BOND        64
            1    11  19 2
            2     4   6 1
            3     9  20 1 #Down
            4     5   7 1
            5     5  21 1 #Up
            6     6   8 1
            7     5  22 1 #Down
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  15 1
            12   11  12 1
            13   12  16 1
            14    2  13 2
            15    6  14 2
            16   24  23 1 #Up
            17   24  25 1
            18   24  26 1
            19   25  27 1
            20   25  28 1 #Down
            21   26  29 1
            22   27  30 1
            23   27  31 1 #Up
            24   29  32 1 #Up
            25   31  33 1
            26   31  34 1
            27   29  30 1
            28    3  23 1 #Down
            29    1  35 1 #Up
            30    1   2 1
            31   15  16 1
            32    1   3 1
            33   15  17 1 #Down
            34   10  36 1 #Up
            35    2   4 1
            36   36  37 1
            37   12  18 1 #Up
            38    3   5 1
            39   21  38 1
            40   16  39 1 #Down
            41   39  40 1
            42   40  41 1
            43   15  41 1
            44   40  42 2
            45   39  43 1
            46   44  43 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 2
            52   49  50 1
            53   50  51 2
            54   47  51 1
            55   49  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   52  57 1
            62   56  58 1
            63    4  59 1 #Down
            64    4  60 1 #Up
///
ENTRY       D09966                      Drug
NAME        Talimogene laherparepvec (USAN);
            Talminogene laherparepvec;
            Imlygic (TN);
            Oncovex (TN)
REMARK      ATC code: L01XX51
            Product: D09966<US>
EFFICACY    Antineoplastic, Oncolytic virus
  DISEASE   Melanoma [DS:H00038]
COMMENT     Gene therapy product
            Oncolytic herpes simplex virus type 1 (HSV1) expressing GM-CSF [HSA:1437]
INTERACTION  
DBLINKS     CAS: 1187560-31-1
            PubChem: 124490634
///
ENTRY       D09967                      Drug
NAME        Secukinumab (USAN/INN);
            Secukinumab (genetical recombination) (JAN);
            Cosentyx (TN)
FORMULA     C6584H10134N1754O2042S44
EXACT_MASS  147851.0774
MOL_WEIGHT  147942.2994
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NYWMNWVRQA PGKGLEWVAA INQDGSEKYY
            VGSVKGRFTI SRDNAKNSLY LQMNSLRVED TAVYYCVRDY YDILTDYYIH YWYFDLWGRG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP
            APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            LPPSREEMTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPCTFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H154-H210, H271-H331, H377-H435, H236-H'236, H239-H'239, L23-L89, L135-L195, H230-L215)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC10
            Product: D09967<JP/US>
EFFICACY    Antipsoriatic, Anti-IL-17A antibody
  DISEASE   Plaque psoriasis [DS:H01656]
            Psoriatic arthritis [DS:H01507]
            Ankylosing spondylitis [DS:H01674]
COMMENT     Monoclonal antibody
TARGET      IL17A [HSA:3605] [KO:K05489]
INTERACTION  
DBLINKS     CAS: 1229022-83-6
            PubChem: 124490635
///
ENTRY       D09968                      Drug
NAME        Taprenepag (USAN/INN)
FORMULA     C24H22N4O5S
EXACT_MASS  478.1311
MOL_WEIGHT  478.5203
REMARK      Chemical structure group: DG01895
EFFICACY    Antiglaucoma, Intraocular pressure lowering agent, Prostaglandin E2 receptor agonist
COMMENT     Non-prostanoid prostaglandin receptor agonist
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 752187-80-7
            PubChem: 135626689
            PDB-CCD: GNO
            LigandBox: D09968
ATOM        34
            1   C8y C    15.6100  -34.0900
            2   C8x C    15.6100  -35.4900
            3   C8x C    16.8000  -36.1900
            4   C8y C    17.9900  -35.4900
            5   C8x C    17.9900  -34.0900
            6   C8x C    16.8000  -33.3900
            7   C1b C    19.2500  -36.2600
            8   N1c N    20.4400  -35.5600
            9   C1b C    21.6300  -36.1900
            10  C8y C    22.8200  -35.4900
            11  C8x C    24.0100  -36.1900
            12  C8x C    25.2700  -35.4900
            13  C8x C    25.2700  -34.0900
            14  C8y C    24.0800  -33.3900
            15  C8x C    22.8200  -34.0900
            16  S4a S    20.4400  -34.0900
            17  C8y C    20.4400  -32.6900
            18  O3c O    21.8400  -34.0900
            19  O3c O    19.0400  -34.0900
            20  C8x C    21.6300  -31.9900
            21  C8x C    21.6300  -30.5900
            22  C8x C    20.4400  -29.8900
            23  N5x N    19.2500  -30.5900
            24  C8x C    19.2500  -31.9900
            25  O2a O    24.0800  -31.9900
            26  C1b C    25.2700  -31.2900
            27  C6a C    26.5300  -31.9900
            28  O6a O    27.7200  -31.2900
            29  O6a O    26.5300  -33.3900
            30  N4y N    14.3947  -33.3949
            31  N5x N    14.4495  -31.9903
            32  C8x C    13.1343  -31.5049
            33  C8x C    12.2662  -32.6057
            34  C8x C    13.0449  -33.7715
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    8  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   17  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32    1  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   30  34 1
///
ENTRY       D09969                      Drug
NAME        Taprenepag isopropyl (USAN)
FORMULA     C27H28N4O5S
EXACT_MASS  520.178
MOL_WEIGHT  520.6
REMARK      Chemical structure group: DG01895
EFFICACY    Antiglaucoma, Intraocular pressure lowering agent, Prostaglandin E2 receptor agonist
COMMENT     Prodrug
            Non-prostanoid prostaglandin receptor agonist
TARGET      PTGER2 [HSA:5732] [KO:K04259]
DBLINKS     CAS: 1005549-94-9
            PubChem: 135626690
            LigandBox: D09969
ATOM        37
            1   C8y C    16.1000  -25.4800
            2   C8x C    16.1000  -26.8800
            3   C8x C    17.2900  -27.5800
            4   C8y C    18.4800  -26.8800
            5   C8x C    18.4800  -25.4800
            6   C8x C    17.2900  -24.7800
            7   C1b C    19.7400  -27.6500
            8   N1c N    20.9300  -26.9500
            9   C1b C    22.1200  -27.5800
            10  C8y C    23.3100  -26.8800
            11  C8x C    24.5000  -27.5800
            12  C8x C    25.7600  -26.8800
            13  C8x C    25.7600  -25.4800
            14  C8y C    24.5700  -24.7800
            15  C8x C    23.3100  -25.4800
            16  S4a S    20.9300  -25.4800
            17  C8y C    20.9300  -24.0800
            18  O3c O    22.3300  -25.4800
            19  O3c O    19.5300  -25.4800
            20  C8x C    22.1200  -23.3800
            21  C8x C    22.1200  -21.9800
            22  C8x C    20.9300  -21.2800
            23  N5x N    19.7400  -21.9800
            24  C8x C    19.7400  -23.3800
            25  O2a O    24.5700  -23.3800
            26  C1b C    25.7600  -22.6800
            27  C7a C    27.0200  -23.3800
            28  O7a O    28.2100  -22.6800
            29  O6a O    27.0200  -24.7800
            30  N4y N    14.9100  -24.7800
            31  N5x N    14.9800  -23.3800
            32  C8x C    13.6500  -22.8900
            33  C8x C    12.7400  -24.0100
            34  C8x C    13.5800  -25.2000
            35  C1c C    29.4281  -23.3701
            36  C1a C    30.6095  -22.6750
            37  C1a C    29.3698  -24.7794
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    8  16 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   17  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32    1  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   30  34 1
            38   28  35 1
            39   35  36 1
            40   35  37 1
///
ENTRY       D09970                      Drug
NAME        Tofacitinib (USAN);
            Tasocitinib
FORMULA     C16H20N6O
EXACT_MASS  312.1699
MOL_WEIGHT  312.3696
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L04AA29
            Chemical structure group: DG00742
            Product (DG00742): D09783<JP/US>
EFFICACY    Antirheumatic, Janus kinase (JAK) inhibitor
COMMENT     Treatment of immunological disorders
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            TYK2 [HSA:7297] [KO:K11219]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     CAS: 477600-75-2
            PubChem: 135626691
            ChEBI: 71200
            PDB-CCD: MI1
            LigandBox: D09970
ATOM        23
            1   C1x C    28.9800  -24.6400
            2   N1y N    28.9800  -26.0400
            3   C1x C    30.2400  -26.7400
            4   C1y C    31.4300  -26.0400
            5   C1y C    31.4300  -24.6400
            6   C1x C    30.2400  -23.9400
            7   C5a C    27.7900  -26.7400
            8   C1b C    26.6000  -26.0400
            9   C3b C    25.4100  -26.7400
            10  O5a O    27.7900  -28.1400
            11  N3a N    24.2200  -27.4400
            12  C1a C    32.6900  -23.9400
            13  N1c N    32.6900  -26.8100
            14  C1a C    33.8800  -26.1100
            15  C8y C    32.6900  -28.1400
            16  N5x N    31.4300  -28.8400
            17  C8x C    31.4300  -30.3100
            18  N5x N    32.6900  -31.0100
            19  C8y C    33.8800  -30.2400
            20  C8y C    33.8800  -28.8400
            21  N4x N    35.2100  -30.7300
            22  C8x C    36.0500  -29.5400
            23  C8x C    35.2100  -28.4200
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 3
            12    5  12 1 #Up
            13    4  13 1 #Up
            14   13  14 1
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   20  23 1
///
ENTRY       D09971                      Drug
NAME        Tegobuvir (USAN/INN)
FORMULA     C25H14F7N5
EXACT_MASS  517.1137
MOL_WEIGHT  517.401
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     HCV NS5B is RNA-dependent RNA polymerase(RdRP).
            Treatment of chronic hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1000787-75-6
            PubChem: 135626692
            LigandBox: D09971
ATOM        37
            1   C8x C    13.0900  -21.2800
            2   C8y C    13.0900  -22.6800
            3   C8x C    14.3024  -23.3800
            4   C8y C    15.5149  -22.6800
            5   C8y C    15.5149  -21.2800
            6   C8x C    14.3024  -20.5800
            7   C8y C    16.7460  -20.5690
            8   C8x C    17.9512  -21.2647
            9   C8x C    19.1635  -20.5646
            10  C8y C    19.1635  -19.1646
            11  N5x N    17.9583  -18.4689
            12  N5x N    16.7459  -19.1690
            13  C1b C    20.3814  -18.4612
            14  N4y N    21.5934  -19.1607
            15  C8x C    21.5940  -20.5796
            16  C8x C    22.8067  -21.2790
            17  C8y C    24.0189  -20.5785
            18  C8y C    24.0182  -19.1596
            19  C8x C    22.8055  -18.4602
            20  N5x N    25.3686  -21.0163
            21  C8y C    26.2020  -19.8680
            22  N5x N    25.3674  -18.7205
            23  C8y C    27.5799  -19.8675
            24  C8y C    28.2859  -21.0890
            25  C8x C    29.6859  -21.0885
            26  C8x C    30.3854  -19.8758
            27  C8x C    29.6795  -18.6542
            28  C8x C    28.2795  -18.6548
            29  X   F    27.5930  -22.2899
            30  C1d C    16.7460  -23.3910
            31  X   F    17.9512  -22.6953
            32  X   F    16.7457  -24.7799
            33  X   F    17.9584  -24.0910
            34  C1d C    11.8776  -23.3800
            35  X   F    10.6821  -22.6896
            36  X   F    11.8775  -24.7798
            37  X   F    10.6651  -24.0800
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 2
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   24  29 1
            34    4  30 1
            35   30  31 1
            36   30  32 1
            37   30  33 1
            38    2  34 1
            39   34  35 1
            40   34  36 1
            41   34  37 1
///
ENTRY       D09972                      Drug
NAME        Telapristone acetate (USAN)
FORMULA     C31H39NO5
EXACT_MASS  505.2828
MOL_WEIGHT  505.6451
CLASS       Hormonal agent
             DG01667  Progesterone receptor antagonist
EFFICACY    Anti-endometriosis, Progesterone receptor agonist/antagonist
COMMENT     Selective progesterone receptor modulator (SPRM)
            Treatment of female reproductive disorders
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 198414-31-2
            PubChem: 135626693
            ChEBI: 188804
            LigandBox: D09972
ATOM        37
            1   C1x C    20.9372  -22.1995
            2   C5x C    20.9372  -23.5784
            3   C2x C    22.1313  -24.2678
            4   C2y C    23.3255  -23.5784
            5   C2y C    23.3255  -22.1995
            6   C1x C    22.1313  -21.5101
            7   C1x C    24.5196  -24.2678
            8   C1x C    25.7137  -23.5784
            9   C1y C    25.7137  -22.1995
            10  C2y C    24.5196  -21.5101
            11  C1y C    26.9079  -21.5101
            12  C1z C    26.9079  -20.1312
            13  C1x C    25.7137  -19.4418
            14  C1y C    24.5196  -20.1312
            15  C1x C    29.2961  -21.5101
            16  C1x C    29.2961  -20.1312
            17  C1z C    28.1020  -19.4418
            18  C5a C    28.1020  -17.9250
            19  O5a O    29.3001  -17.2333
            20  C1b C    26.9118  -17.2379
            21  O2a O    25.7363  -17.9168
            22  C1a C    24.5659  -17.2410
            23  O7a O    29.2961  -18.7524
            24  C7a C    30.4776  -19.4346
            25  C1a C    31.6489  -18.7583
            26  O6a O    30.4777  -20.8204
            27  C1a C    26.9079  -18.8903
            28  O5x O    19.7431  -24.2678
            29  C8y C    23.3274  -19.4430
            30  C8x C    23.3274  -18.0631
            31  C8x C    22.1332  -17.3737
            32  C8y C    20.9391  -18.0631
            33  C8x C    20.9391  -19.4430
            34  C8x C    22.1333  -20.1324
            35  N1c N    19.7434  -17.3728
            36  C1a C    18.5654  -18.0532
            37  C1a C    19.7433  -15.9948
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 2
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   17  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   24  26 2
            30   12  27 1 #Up
            31    2  28 2
            32   14  29 1 #Up
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   29  34 2
            39   32  35 1
            40   35  36 1
            41   35  37 1
///
ENTRY       D09973                      Drug
NAME        Telotristat (USAN/INN)
FORMULA     C25H22ClF3N6O3
EXACT_MASS  546.1394
MOL_WEIGHT  546.9288
REMARK      ATC code: A16AX15
            Chemical structure group: DG02809
            Product (DG02809): D09974<US>
EFFICACY    Antidiarrheal, Tryptophan hydroxylase inhibitor
COMMENT     Treatment of carcinoid syndrome and related disorders
TARGET      TPH [HSA:7166 121278] [KO:K00502]
DBLINKS     CAS: 1033805-28-5
            PubChem: 135626694
            ChEBI: 177736
            LigandBox: D09973
ATOM        38
            1   C8y C    14.4200  -19.4600
            2   C8x C    14.4200  -20.8600
            3   C8x C    15.6100  -21.5600
            4   C8y C    16.8700  -20.8600
            5   C8y C    16.8700  -19.4600
            6   C8x C    15.6100  -18.7600
            7   C1c C    18.0600  -21.5600
            8   O2a O    19.2500  -20.8600
            9   C8y C    20.4400  -21.5600
            10  C1d C    18.0600  -22.9600
            11  X   F    16.8700  -23.6600
            12  X   F    19.2500  -23.6600
            13  X   F    18.0600  -24.3600
            14  N5x N    20.4400  -22.9600
            15  C8y C    21.7000  -23.6600
            16  N5x N    22.8900  -22.9600
            17  C8y C    22.8900  -21.5600
            18  C8x C    21.7000  -20.8600
            19  C8y C    24.0800  -20.8600
            20  C8x C    25.2700  -21.5600
            21  C8x C    26.5300  -20.8600
            22  C8y C    26.5300  -19.4600
            23  C8x C    25.3400  -18.7600
            24  C8x C    24.0800  -19.4600
            25  C1b C    27.7200  -18.7600
            26  C1c C    28.9100  -19.4600
            27  C6a C    30.1000  -18.7600
            28  O6a O    31.2900  -19.4600
            29  O6a O    30.1000  -17.3600
            30  N1a N    28.9100  -20.8600
            31  N4y N    18.0600  -18.7600
            32  C8x C    18.0600  -17.3600
            33  N5x N    19.3900  -19.1800
            34  C8y C    20.2300  -18.0600
            35  C8x C    19.3900  -16.9400
            36  C1a C    21.6300  -18.0600
            37  X   Cl   13.2047  -18.7649
            38  N1a N    21.7000  -25.0600
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1 #Up
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    9  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    9  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   19  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   26  30 1 #Up
            33    5  31 1
            34   32  31 1
            35   31  33 1
            36   33  34 2
            37   34  35 1
            38   32  35 2
            39   34  36 1
            40    1  37 1
            41   15  38 1
///
ENTRY       D09974                      Drug
NAME        Telotristat ethyl (USAN);
            Xermelo (TN)
FORMULA     C27H26ClF3N6O3
EXACT_MASS  574.1707
MOL_WEIGHT  574.982
REMARK      ATC code: A16AX15
            Chemical structure group: DG02809
            Product (DG02809): D09974<US>
EFFICACY    Antidiarrheal, Tryptophan hydroxylase inhibitor
  DISEASE   Carcinoid syndrome [DS:H00034]
COMMENT     Treatment of carcinoid syndrome diarrhea
TARGET      TPH [HSA:7166 121278] [KO:K00502]
DBLINKS     CAS: 1033805-22-9
            PubChem: 135626695
            LigandBox: D09974
ATOM        40
            1   C8y C    22.2600  -25.9000
            2   C8x C    22.2600  -27.3000
            3   C8x C    23.4500  -28.0000
            4   C8y C    24.7100  -27.3000
            5   C8y C    24.7100  -25.9000
            6   C8x C    23.4500  -25.2000
            7   C1c C    25.9000  -28.0000
            8   O2a O    27.0900  -27.3000
            9   C8y C    28.2800  -28.0000
            10  C1d C    25.9000  -29.4700
            11  X   F    24.7100  -30.1700
            12  X   F    27.0900  -30.1700
            13  X   F    25.9000  -30.8700
            14  N5x N    28.2800  -29.4700
            15  C8y C    29.5400  -30.1700
            16  N5x N    30.8000  -29.4700
            17  C8y C    30.8000  -28.0000
            18  C8x C    29.5400  -27.3000
            19  C8y C    31.9900  -27.3000
            20  C8x C    33.1800  -28.0000
            21  C8x C    34.4400  -27.3000
            22  C8y C    34.4400  -25.9000
            23  C8x C    33.2500  -25.2000
            24  C8x C    31.9900  -25.9000
            25  C1b C    35.6300  -25.2000
            26  C1c C    36.8200  -25.9000
            27  C7a C    38.0100  -25.2000
            28  O7a O    39.2000  -25.9000
            29  O6a O    38.0100  -23.8000
            30  N1a N    36.8200  -27.3000
            31  N4y N    25.9000  -25.2000
            32  C8x C    25.9000  -23.8000
            33  N5x N    27.2300  -25.6200
            34  C8y C    28.0700  -24.5000
            35  C8x C    27.2300  -23.3800
            36  C1a C    29.4700  -24.5000
            37  X   Cl   21.0700  -25.2000
            38  N1a N    29.5400  -31.5700
            39  C1b C    40.4181  -25.2099
            40  C1a C    41.5995  -25.9050
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1 #Up
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    9  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    9  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   19  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   26  30 1 #Up
            33    5  31 1
            34   32  31 1
            35   31  33 1
            36   33  34 2
            37   34  35 1
            38   32  35 2
            39   34  36 1
            40    1  37 1
            41   15  38 1
            42   28  39 1
            43   39  40 1
///
ENTRY       D09975                      Drug
NAME        Telotristat etiprate (USAN)
FORMULA     C27H26ClF3N6O3. C9H9NO3
EXACT_MASS  753.2289
MOL_WEIGHT  754.1546
REMARK      ATC code: A16AX15
            Chemical structure group: DG02809
            Product (DG02809): D09974<US>
EFFICACY    Antidiarrheal, Tryptophan hydroxylase inhibitor
COMMENT     Treatment of carcinoid syndrome and related disorders
TARGET      TPH [HSA:7166 121278] [KO:K00502]
DBLINKS     CAS: 1137608-69-5
            PubChem: 135626696
            LigandBox: D09975
ATOM        53
            1   C8y C    21.0700  -25.9000
            2   C8x C    21.0700  -27.3000
            3   C8x C    22.2600  -28.0000
            4   C8y C    23.5200  -27.3000
            5   C8y C    23.5200  -25.9000
            6   C8x C    22.2600  -25.2000
            7   C1c C    24.7100  -28.0000
            8   O2a O    25.9000  -27.3000
            9   C8y C    27.0900  -28.0000
            10  C1d C    24.7100  -29.4700
            11  X   F    23.5200  -30.1700
            12  X   F    25.9000  -30.1700
            13  X   F    24.7100  -30.8700
            14  N5x N    27.0900  -29.4700
            15  C8y C    28.3500  -30.1700
            16  N5x N    29.6100  -29.4700
            17  C8y C    29.6100  -28.0000
            18  C8x C    28.3500  -27.3000
            19  C8y C    30.8000  -27.3000
            20  C8x C    31.9200  -28.0000
            21  C8x C    33.1800  -27.3000
            22  C8y C    33.1800  -25.9000
            23  C8x C    31.9900  -25.2000
            24  C8x C    30.8000  -25.9000
            25  C1b C    34.3700  -25.2000
            26  C1c C    35.5600  -25.9000
            27  C7a C    36.7500  -25.2000
            28  O7a O    37.9400  -25.9000
            29  O6a O    36.7500  -23.8000
            30  N1a N    35.5600  -27.3000
            31  N4y N    24.7100  -25.2000
            32  C8x C    24.7100  -23.8000
            33  N5x N    26.0400  -25.6200
            34  C8y C    26.8800  -24.5000
            35  C8x C    26.0400  -23.3800
            36  C1a C    28.2800  -24.5000
            37  X   Cl   19.8800  -25.2000
            38  N1a N    28.3500  -31.5700
            39  C1b C    39.2000  -25.2000
            40  C1a C    40.3200  -25.9000
            41  C8x C    32.9000  -30.4500
            42  C8x C    32.9000  -31.8500
            43  C8x C    34.1124  -32.5500
            44  C8y C    35.3249  -31.8500
            45  C8x C    35.3249  -30.4500
            46  C8x C    34.1124  -29.7500
            47  C5a C    36.5560  -32.5610
            48  N1b N    37.7612  -31.8653
            49  C1b C    38.9435  -32.5481
            50  C6a C    40.1375  -31.8588
            51  O5a O    36.5557  -33.9499
            52  O6a O    41.3254  -32.5448
            53  O6a O    40.1377  -30.4503
BOND        56
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1 #Up
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14    9  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    9  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   19  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   26  30 1 #Up
            33    5  31 1
            34   32  31 1
            35   31  33 1
            36   33  34 2
            37   34  35 1
            38   32  35 2
            39   34  36 1
            40    1  37 1
            41   15  38 1
            42   28  39 1
            43   39  40 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   44  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   47  51 2
            55   50  52 1
            56   50  53 2
///
ENTRY       D09976                      Drug
NAME        Temanogrel (USAN/INN);
            APD791
FORMULA     C24H28N4O4
EXACT_MASS  436.2111
MOL_WEIGHT  436.5035
REMARK      Chemical structure group: DG01334
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Serotonin 5-HT2 receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 887936-68-7
            PubChem: 135626697
            ChEBI: 177604
            LigandBox: D09976
ATOM        32
            1   C8y C    12.6000  -19.7400
            2   C8x C    12.6000  -21.1400
            3   C8x C    13.7900  -21.8400
            4   C8x C    15.0500  -21.1400
            5   C8y C    15.0500  -19.7400
            6   C8x C    13.7900  -19.0400
            7   C5a C    16.2400  -19.0400
            8   N1b N    17.4300  -19.7400
            9   C8y C    18.6200  -19.0400
            10  O5a O    16.2400  -17.6400
            11  O2a O    11.4100  -19.0400
            12  C1a C    10.2200  -19.7400
            13  C8x C    19.8100  -19.7400
            14  C8y C    21.0700  -19.0400
            15  C8y C    21.0700  -17.6400
            16  C8x C    19.8800  -16.9400
            17  C8x C    18.6200  -17.6400
            18  O2a O    22.2600  -16.9400
            19  C1b C    23.4500  -17.6400
            20  C1b C    24.6400  -16.9400
            21  N1y N    25.8300  -17.6400
            22  C8y C    22.2600  -19.7400
            23  N4y N    22.2600  -21.1400
            24  N5x N    23.5900  -21.5600
            25  C8x C    24.4300  -20.4400
            26  C8x C    23.5900  -19.3200
            27  C1a C    21.0700  -21.8400
            28  C1x C    25.8300  -19.0400
            29  C1x C    27.0424  -19.7400
            30  O2x O    28.2549  -19.0400
            31  C1x C    28.2549  -17.6400
            32  C1x C    27.0424  -16.9400
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    1  11 1
            12   11  12 1
            13    9  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18    9  17 2
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   14  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 2
            29   23  27 1
            30   21  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   21  32 1
///
ENTRY       D09977                      Drug
NAME        Temanogrel hydrochloride (USAN)
FORMULA     C24H28N4O4. HCl
EXACT_MASS  472.1877
MOL_WEIGHT  472.9645
REMARK      Chemical structure group: DG01334
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Serotonin 5-HT2 receptor antagonist
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 957466-27-2
            PubChem: 135626698
            LigandBox: D09977
ATOM        33
            1   C8y C    23.4500  -27.7900
            2   C8x C    23.4500  -29.1900
            3   C8x C    24.7100  -29.8900
            4   C8x C    25.9700  -29.1900
            5   C8y C    25.9700  -27.7900
            6   C8x C    24.7100  -27.0900
            7   C5a C    27.1600  -27.0900
            8   N1b N    28.3500  -27.7900
            9   C8y C    29.5400  -27.0900
            10  O5a O    27.1600  -25.6900
            11  O2a O    22.2600  -27.0900
            12  C1a C    21.0700  -27.7900
            13  C8x C    30.7300  -27.7900
            14  C8y C    31.9900  -27.0900
            15  C8y C    31.9900  -25.6900
            16  C8x C    30.8000  -24.9900
            17  C8x C    29.5400  -25.6900
            18  O2a O    33.1800  -24.9900
            19  C1b C    34.3700  -25.6900
            20  C1b C    35.5600  -24.9900
            21  N1y N    36.7500  -25.6900
            22  C8y C    33.1800  -27.7900
            23  N4y N    33.1800  -29.1900
            24  N5x N    34.5100  -29.6100
            25  C8x C    35.3500  -28.4900
            26  C8x C    34.5100  -27.3700
            27  C1a C    31.9900  -29.8900
            28  C1x C    36.7500  -27.0900
            29  C1x C    37.9400  -27.7900
            30  O2x O    39.2000  -27.0900
            31  C1x C    39.2000  -25.6900
            32  C1x C    37.9400  -24.9900
            33  X   Cl   38.2900  -29.5400
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    1  11 1
            12   11  12 1
            13    9  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18    9  17 2
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   14  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 2
            29   23  27 1
            30   21  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   21  32 1
///
ENTRY       D09978                      Drug
NAME        Tofogliflozin (USAN);
            Tofogliflozin hydrate (JAN);
            Apleway (TN);
            Deberza (TN)
FORMULA     C22H26O6. H2O
EXACT_MASS  404.1835
MOL_WEIGHT  404.4535
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02977  CYP2C18 substrate
             DG02978  CYP4A11 substrate
             DG02979  CYP4F3 substrate
REMARK      Therapeutic category: 3969
            Product: D09978<JP>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
            Treatment of diabetes mellitus
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: CYP2C18 [HSA:1562], CYP4A11 [HSA:1579], CYP4F3 [HSA:4051]
INTERACTION  
DBLINKS     CAS: 1201913-82-7
            PubChem: 135626699
            LigandBox: D09978
ATOM        29
            1   O0  O    22.8312  -19.4121
            2   C1y C    12.7429  -15.8246
            3   C1y C    12.7429  -17.2251
            4   C1y C    13.9333  -17.9253
            5   C1z C    15.1936  -17.2251
            6   O2x O    15.1936  -15.8246
            7   C1y C    13.9333  -15.1244
            8   C1b C    13.9333  -13.7240
            9   O1a O    11.5525  -17.9253
            10  O1a O    11.5525  -15.1244
            11  O1a O    13.9333  -19.3257
            12  O1a O    15.1236  -13.0237
            13  O2x O    15.1936  -18.6255
            14  C1x C    16.5241  -19.0456
            15  C8y C    17.3643  -17.9253
            16  C8y C    16.5241  -16.8049
            17  C8x C    18.7648  -17.7852
            18  C8x C    19.3249  -16.4548
            19  C8y C    18.4847  -15.3345
            20  C8x C    17.0842  -15.5445
            21  C1b C    19.6751  -14.6342
            22  C8y C    20.8654  -15.3345
            23  C8x C    20.8654  -16.7349
            24  C8x C    22.1258  -17.4351
            25  C8y C    23.3162  -16.7349
            26  C8x C    23.3162  -15.3345
            27  C8x C    22.1258  -14.6342
            28  C1b C    24.5066  -17.4351
            29  C1a C    25.6969  -16.7349
BOND        31
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     7   8 1 #Up
            8     3   9 1 #Up
            9     2  10 1 #Down
            10    4  11 1 #Down
            11    8  12 1
            12    5  13 1 #Down
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16    5  16 1 #Up
            17   15  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   21  22 1
            23   21  19 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
///
ENTRY       D09979                      Drug
NAME        Tralokinumab (USAN/INN);
            Tralokinumab (genetical recombination) (JAN);
            Tralokinumab-ldrm;
            Adbry (TN);
            Adtralza (TN)
FORMULA     C6374H9822N1698O2014S44
EXACT_MASS  143784.6063
MOL_WEIGHT  143873.2167
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYGLSWVRQA PGQGLEWMGW ISANNGDTNY
            GQEFQGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARDS SSSWARWFFD LWGRGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT KTYTCNVDHK PSNTKVDKRV ESKYGPPCPS CPAPEFLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK AKGQPREPQV YTLPPSQEEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ
            EGNVFSCSVM HEALHNHYTQ KSLSLSLGK
            (Light chain)
            SYVLTQPPSV SVAPGKTARI TCGGNIIGSK LVHWYQQKPG QAPVLVIYDD GDRPSGIPER
            FSGSNSGNTA TLTISRVEAG DEADYYCQVW DTGSDPVVFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H96, H149-H205, H263-H323, H369-H427, H228-H'228, H231-H'231, L22-L87, L136-L195, H136-L213)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: D11AH07
            Product: D09979<US>
EFFICACY    Antiasthmatic, Anti-inflammatory, Anti-IL-13 antibody
  DISEASE   Atopic dermatitis [DS:H01358]
COMMENT     Monoclonal antibody
            Treatment of asthma and inflammatory diseases
TARGET      IL13 [HSA:3596] [KO:K05435]
DBLINKS     CAS: 1044515-88-9
            PubChem: 135626700
///
ENTRY       D09980                      Drug
NAME        Trastuzumab emtansine (USAN/INN);
            Trastuzumab emtansine (genetical recombination) (JAN);
            Ado-trastuzumab emtansine;
            Kadcyla (TN)
FORMULA     C6448H9948N1720O2012S44
EXACT_MASS  145075.67
MOL_WEIGHT  145165.1575
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FD03
            Product: D09980<JP/US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor, Receptor tyrosine kinase inhibitor, Anti-HER2 antibody
  DISEASE   Breast cancer (HER2 positive) [DS:H00031]
COMMENT     Antibody-drug conjugate
TARGET      ERBB2* (HER2, CD340) [HSA_VAR:2064v1 2064v3] [HSA:2064] [KO:K05083]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
  NETWORK   N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
INTERACTION  
DBLINKS     CAS: 1018448-65-1
            PubChem: 135626701
///
ENTRY       D09981                      Drug
NAME        Ulimorelin (USAN/INN)
FORMULA     C30H39FN4O4
EXACT_MASS  538.2955
MOL_WEIGHT  538.6535
REMARK      Chemical structure group: DG01338
EFFICACY    Laxative, Growth hormone secretagogue receptor (GHSR) agonist
COMMENT     Treatment of gastrointestinal motility disorders
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 842131-33-3
            PubChem: 135626702
            ChEBI: 177725
            LigandBox: D09981
ATOM        39
            1   C1y C    15.5400  -18.6200
            2   O2x O    15.5400  -20.0200
            3   N1x N    17.9649  -18.6200
            4   C1x C    16.7524  -17.9200
            5   N1y N    20.3897  -20.0200
            6   C5x C    20.3897  -18.6200
            7   C1y C    19.1773  -17.9200
            8   N1x N    20.3897  -22.8200
            9   C5x C    21.6022  -22.1200
            10  C1y C    21.6022  -20.7200
            11  C8y C    14.3276  -20.7200
            12  C8y C    14.3276  -22.1200
            13  C1x C    15.5400  -22.8200
            14  C1x C    15.5400  -24.2200
            15  C1x C    16.7524  -24.9200
            16  N1x N    17.9649  -24.2200
            17  C5x C    19.1773  -24.9200
            18  C1y C    20.3897  -24.2200
            19  C1y C    19.1773  -16.5200
            20  C1x C    19.8773  -15.3076
            21  C1x C    18.4773  -15.3076
            22  O5x O    21.5873  -17.9285
            23  C1a C    19.1626  -20.7286
            24  C1a C    14.3276  -17.9200
            25  C1a C    22.8353  -20.0078
            26  O5x O    22.8353  -22.8322
            27  C1b C    21.5873  -24.9115
            28  C8y C    21.5873  -26.3115
            29  O5x O    19.1773  -26.3200
            30  C8x C    13.1152  -20.0200
            31  C8x C    11.9027  -20.7200
            32  C8x C    11.9027  -22.1200
            33  C8x C    13.1152  -22.8200
            34  C8x C    20.3508  -27.0255
            35  C8x C    20.3509  -28.4255
            36  C8y C    21.5634  -29.1254
            37  C8x C    22.7999  -28.4114
            38  C8x C    22.7998  -27.0114
            39  X   F    21.5635  -30.5200
BOND        42
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    2  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18   8 1
            19    7  19 1 #Up
            20   19  20 1
            21   20  21 1
            22   21  19 1
            23    6  22 2
            24    5  23 1
            25    1  24 1 #Down
            26   10  25 1 #Down
            27    9  26 2
            28   18  27 1 #Down
            29   27  28 1
            30   17  29 2
            31   11  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   12  33 1
            36   28  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   28  38 1
            42   36  39 1
///
ENTRY       D09982                      Drug
NAME        Ulimorelin hydrochloride (USAN);
            Ulimorelin hydrochloride hydrate
FORMULA     C30H39FN4O4. HCl. H2O
EXACT_MASS  592.2828
MOL_WEIGHT  593.1297
REMARK      Chemical structure group: DG01338
EFFICACY    Laxative, Growth hormone secretagogue receptor (GHSR) agonist
COMMENT     Treatment of gastrointestinal motility disorders
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 951326-02-6
            PubChem: 135626703
            LigandBox: D09982
ATOM        41
            1   C1y C    28.2800  -23.2400
            2   O2x O    28.2800  -24.6400
            3   N1x N    30.6600  -23.2400
            4   C1x C    29.4700  -22.5400
            5   N1y N    33.1100  -24.6400
            6   C5x C    33.1100  -23.2400
            7   C1y C    31.9200  -22.5400
            8   N1x N    33.1100  -27.4400
            9   C5x C    34.3000  -26.7400
            10  C1y C    34.3000  -25.3400
            11  C8y C    27.0200  -25.3400
            12  C8y C    27.0200  -26.7400
            13  C1x C    28.2800  -27.4400
            14  C1x C    28.2800  -28.8400
            15  C1x C    29.4700  -29.5400
            16  N1x N    30.6600  -28.8400
            17  C5x C    31.9200  -29.5400
            18  C1y C    33.1100  -28.8400
            19  C1y C    31.9200  -21.1400
            20  C1x C    32.6200  -19.8800
            21  C1x C    31.2200  -19.8800
            22  O5x O    34.3000  -22.5400
            23  C1a C    31.8500  -25.3400
            24  C1a C    27.0200  -22.5400
            25  C1a C    35.5600  -24.5700
            26  O5x O    35.5600  -27.4400
            27  C1b C    34.3000  -29.4700
            28  C8y C    34.3000  -30.8700
            29  O5x O    31.9200  -30.8700
            30  C8x C    25.8300  -24.6400
            31  C8x C    24.6400  -25.3400
            32  C8x C    24.6400  -26.7400
            33  C8x C    25.8300  -27.4400
            34  C8x C    33.0400  -31.6400
            35  C8x C    33.0400  -33.0400
            36  C8y C    34.3000  -33.7400
            37  C8x C    35.4900  -32.9700
            38  C8x C    35.4900  -31.5700
            39  X   F    34.3000  -35.0700
            40  X   Cl   28.0700  -31.9900
            41  O0  O    28.5600  -33.4600
BOND        42
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    2  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18   8 1
            19    7  19 1 #Up
            20   19  20 1
            21   20  21 1
            22   21  19 1
            23    6  22 2
            24    5  23 1
            25    1  24 1 #Down
            26   10  25 1 #Down
            27    9  26 2
            28   18  27 1 #Down
            29   27  28 1
            30   17  29 2
            31   11  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   12  33 1
            36   28  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   28  38 1
            42   36  39 1
///
ENTRY       D09983                      Drug
NAME        Umirolimus (USAN/INN)
FORMULA     C55H87NO14
EXACT_MASS  985.6127
MOL_WEIGHT  986.2776
EFFICACY    Immunosuppressant
COMMENT     Sirolimus [DR:D00753] derivative
            Prevention of restenosis
DBLINKS     CAS: 851536-75-9
            PubChem: 135626704
            LigandBox: D09983
ATOM        70
            1   N1y N    20.5800  -25.2000
            2   C1y C    21.7700  -24.5000
            3   C5a C    20.5800  -26.6000
            4   C1x C    19.3200  -24.5000
            5   C7a C    22.9600  -25.2000
            6   C1x C    21.7700  -23.1000
            7   C5a C    19.3200  -27.3000
            8   O5a O    21.7700  -27.3000
            9   C1x C    19.3200  -23.1000
            10  O7a O    24.1500  -24.5000
            11  O6a O    22.9600  -26.3200
            12  C1x C    20.5800  -22.4000
            13  C1z C    19.3200  -28.7000
            14  O5a O    18.1300  -26.6000
            15  C1c C    25.4100  -25.2000
            16  O2x O    20.5100  -29.4000
            17  C1y C    17.9900  -29.4000
            18  O1a O    19.3200  -30.1000
            19  C1c C    26.6000  -24.5000
            20  C1b C    25.4100  -26.6000
            21  C1y C    20.5100  -30.8000
            22  C1x C    17.9900  -30.8000
            23  C1a C    16.6600  -28.7000
            24  C1b C    27.7900  -25.2000
            25  C1a C    26.6000  -23.1000
            26  C5a C    26.6000  -27.3000
            27  C1b C    21.7000  -31.5000
            28  C1x C    19.3200  -31.5000
            29  C1y C    28.9800  -24.5000
            30  C1c C    26.6000  -28.7000
            31  O5a O    27.7900  -26.6000
            32  C1c C    21.7000  -32.9000
            33  C1x C    30.2400  -25.2000
            34  C1x C    28.9800  -23.1000
            35  C2b C    27.7900  -29.4000
            36  C1a C    25.4100  -29.4000
            37  C2c C    22.8900  -33.6000
            38  O2a O    20.5100  -33.6000
            39  C1y C    31.4300  -24.5000
            40  C1x C    30.2400  -22.4000
            41  C2c C    27.7900  -30.8000
            42  C2b C    22.8900  -35.0000
            43  C1a C    24.1500  -32.9000
            44  C1a C    20.5100  -35.0000
            45  C1y C    31.4300  -23.1000
            46  O2a O    32.6200  -25.2000
            47  C1c C    28.9800  -31.5000
            48  C1a C    26.6000  -31.5000
            49  C2b C    24.0800  -35.7000
            50  O2a O    32.6200  -22.4000
            51  C1a C    33.8100  -24.5000
            52  C1c C    28.9800  -32.8300
            53  O1a O    30.2400  -30.7300
            54  C2b C    24.0800  -37.1000
            55  C5a C    30.2400  -33.5300
            56  O2a O    27.7900  -33.5300
            57  C2b C    25.2700  -37.8000
            58  C1c C    30.2400  -34.9300
            59  O5a O    31.4300  -32.8300
            60  C1a C    27.7900  -34.9300
            61  C2b C    26.5300  -37.1000
            62  C1b C    28.9800  -35.6300
            63  C1a C    31.4300  -35.6300
            64  C1c C    27.9300  -37.1000
            65  C1a C    28.2800  -38.4300
            66  C1b C    33.8381  -23.0901
            67  C1b C    35.0195  -22.3950
            68  O2a O    36.2249  -23.0780
            69  C1b C    37.3961  -22.3891
            70  C1a C    38.6065  -23.0751
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 1 #Up
            53   49  54 2
            54   52  55 1
            55   52  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 1 #Down
            63   61  64 1
            64   64  65 1 #Down
            65    9  12 1
            66   22  28 1
            67   40  45 1
            68   62  64 1
            69   50  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
///
ENTRY       D09984                      Drug
NAME        Urelumab (USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLQQWGAG LLKPSETLSL TCAVYGGSFS GYYWSWIRQS PEKGLEWIGE INHGGYVTYN
            PSLESRVTIS VDTSKNQFSL KLSSVTAADT AVYYCARDYG PGNYDWYFDL WGRGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEFLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPPALTF CGGTKVEIKR TVAAPSVFIF
            PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN SQESVTEQDS KDSTYSLSST
            LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGEC
            (Disulfide bridge: H22-H95, H148-H204, H262-H322, H368-H426, H227-H'227, H230-H'230, L23-L88, L136-L196, H135-L216)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD137 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer, solid tumors
TARGET      TNFRSF9 (CD137) [HSA:3604] [KO:K05146]
DBLINKS     CAS: 934823-49-1
            PubChem: 135626705
///
ENTRY       D09985                      Drug
NAME        Uridine triacetate (USAN/INN);
            Vistogard (TN);
            Xuriden (TN)
FORMULA     C15H18N2O9
EXACT_MASS  370.1012
MOL_WEIGHT  370.3114
REMARK      ATC code: A16AX13
            Product: D09985<US>
EFFICACY    Antidote (5-fluorouracil, capecitabine)
  DISEASE   Orotic aciduria [DS:H00198]
COMMENT     Antidote for 5-fluorouracil toxicity due to overdose or impaired elimination, treatment of mitochondrial diseases
DBLINKS     CAS: 4105-38-8
            PubChem: 135626706
            ChEBI: 90914
            LigandBox: D09985
ATOM        26
            1   C1y C    26.0045  -19.0270
            2   N4y N    27.5752  -18.5986
            3   O2x O    24.8621  -18.2417
            4   C1y C    25.5761  -20.4549
            5   C8y C    28.7889  -19.2412
            6   C8x C    27.5752  -17.1707
            7   C1y C    23.7198  -19.0984
            8   C1y C    24.1482  -20.4549
            9   O7a O    26.4328  -21.5972
            10  N4x N    30.0026  -18.5986
            11  O5x O    28.7889  -20.6691
            12  C8x C    28.7889  -16.4568
            13  C1b C    22.3633  -18.6700
            14  O7a O    23.2914  -21.5972
            15  C8y C    30.0026  -17.1707
            16  O7a O    21.2924  -19.5268
            17  O5x O    31.2877  -16.4568
            18  C7a C    26.4328  -23.0252
            19  O6a O    25.3619  -23.5963
            20  C1a C    27.6465  -23.7391
            21  C7a C    20.0786  -18.8128
            22  C1a C    18.8649  -19.5268
            23  O6a O    20.0786  -17.5277
            24  C7a C    23.2914  -22.9972
            25  C1a C    22.0792  -23.6971
            26  O6a O    24.5321  -23.7130
BOND        27
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
            19    9  18 1
            20   18  19 2
            21   18  20 1
            22   21  16 1
            23   21  22 1
            24   21  23 2
            25   14  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       D09986                      Drug
NAME        Usistapide (USAN/INN)
FORMULA     C34H31F3N2O3
EXACT_MASS  572.2287
MOL_WEIGHT  572.6168
EFFICACY    Antidiabetic, Antiobesity
COMMENT     Treatment of obesity and type 2 diabetes
DBLINKS     CAS: 403989-79-7
            PubChem: 135626707
            LigandBox: D09986
ATOM        42
            1   C8x C    27.1600  -13.3700
            2   C8x C    27.1600  -11.9700
            3   C8x C    25.9000  -11.2700
            4   C8x C    24.7100  -11.9700
            5   C8y C    24.7100  -13.3700
            6   C8y C    25.9000  -14.0700
            7   C5a C    23.4500  -14.0700
            8   N1b N    22.2600  -13.3700
            9   C8y C    21.0700  -14.0700
            10  O5a O    23.4500  -15.4700
            11  C8x C    19.8800  -13.3700
            12  C8x C    18.6900  -14.0700
            13  C8y C    18.6900  -15.4700
            14  C8x C    19.8800  -16.1700
            15  C8x C    21.0700  -15.4700
            16  C1y C    17.4300  -16.1700
            17  C1x C    16.2400  -15.4700
            18  C1x C    15.0500  -16.1700
            19  N1y N    15.0500  -17.5700
            20  C1x C    16.2400  -18.2700
            21  C1x C    17.4300  -17.5700
            22  C1c C    13.7900  -18.2700
            23  C8y C    12.6000  -17.5700
            24  C7a C    13.7900  -19.6700
            25  O7a O    15.0500  -20.3700
            26  O6a O    12.6000  -20.3700
            27  C1a C    16.2400  -19.6700
            28  C8y C    25.9000  -15.4700
            29  C8x C    24.7100  -16.1700
            30  C8x C    24.7100  -17.5700
            31  C8y C    25.9700  -18.2700
            32  C8x C    27.1600  -17.5700
            33  C8x C    27.1600  -16.1700
            34  C1d C    25.9700  -19.6700
            35  X   F    25.9700  -21.0700
            36  C8x C    12.6000  -16.1700
            37  C8x C    11.4100  -15.4700
            38  C8x C    10.1500  -16.1700
            39  C8x C    10.1500  -17.5700
            40  C8x C    11.4100  -18.2700
            41  X   F    27.3700  -19.6700
            42  X   F    24.5700  -19.6700
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    9  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30    6  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   34  35 1
            39   23  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   23  40 1
            45   34  41 1
            46   34  42 1
///
ENTRY       D09987                      Drug
NAME        Vaniprevir (JAN/USAN/INN);
            Vanihep (TN)
  ABBR      VPV
FORMULA     C38H55N5O9S
EXACT_MASS  757.372
MOL_WEIGHT  757.9364
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C virus
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION  
DBLINKS     CAS: 923590-37-8
            PubChem: 135626708
            ChEBI: 136047
            LigandBox: D09987
ATOM        53
            1   C1x C    15.5302   -7.1176
            2   C1x C    15.5302   -8.3621
            3   C1x C    16.7056   -9.0535
            4   C1x C    16.7056   -6.4262
            5   C8y C    16.7056   -5.0434
            6   C8y C    17.8810   -4.3520
            7   C8y C    17.8810   -2.9693
            8   C8x C    16.7056   -2.2779
            9   C8x C    15.5302   -2.9693
            10  C8x C    15.5302   -4.3520
            11  C1z C    16.7056  -10.2980
            12  C1x C    17.9501  -10.9894
            13  O7x O    19.1255  -10.2980
            14  C7x C    19.1255   -9.0535
            15  N1x N    20.3009   -8.3621
            16  C1x C    19.1946   -4.7669
            17  N1y N    20.0243   -3.6606
            18  C1x C    19.1946   -2.5544
            19  C1a C    15.3228  -10.2980
            20  C1a C    16.0142  -11.6117
            21  O6a O    17.9501   -8.3621
            22  C7x C    21.4071   -3.6606
            23  O7x O    22.0985   -4.8360
            24  O6a O    22.0985   -2.4853
            25  C1y C    21.4762   -9.0535
            26  C5x C    23.4121   -8.2238
            27  C1d C    21.4762  -10.5746
            28  C1a C    22.6516  -11.2660
            29  C1a C    20.3009  -11.2660
            30  C1a C    21.4762  -11.9574
            31  O5x O    24.5875   -9.0535
            32  C1y C    23.3430   -4.8360
            33  N1y N    24.1727   -5.9422
            34  C1y C    25.4172   -5.5274
            35  C1x C    25.4172   -4.1446
            36  C1x C    24.1727   -3.7298
            37  C5a C    26.5925   -6.2188
            38  N1b N    27.7679   -5.5274
            39  O5a O    26.5925   -7.6016
            40  C1z C    28.9433   -6.2188
            41  C5a C    30.1186   -5.5274
            42  N1b N    31.2940   -6.2188
            43  O5a O    30.1186   -4.1446
            44  C1x C    28.2519   -7.3942
            45  C1y C    29.6347   -7.3942
            46  S4a S    32.5385   -5.5274
            47  C1y C    33.7244   -6.2385
            48  O3c O    33.2299   -4.3299
            49  O3c O    31.8471   -4.3299
            50  C1x C    34.4158   -7.4359
            51  C1x C    35.1072   -6.2385
            52  C1b C    30.8321   -8.0856
            53  C1a C    32.0057   -7.4085
BOND        58
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    3  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    6  16 1
            17   16  17 1
            18   17  18 1
            19    7  18 1
            20   11  19 1
            21   11  20 1
            22   14  21 2
            23   17  22 1
            24   22  23 1
            25   22  24 2
            26   15  25 1
            27   25  26 1
            28   25  27 1 #Down
            29   27  28 1
            30   27  29 1
            31   27  30 1
            32   26  31 2
            33   32  23 1 #Down
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   32  36 1
            39   33  26 1
            40   34  37 1 #Up
            41   37  38 1
            42   37  39 2
            43   40  38 1 #Up
            44   40  41 1 #Down
            45   41  42 1
            46   41  43 2
            47   40  44 1
            48   40  45 1
            49   44  45 1
            50   42  46 1
            51   46  47 1
            52   46  48 2
            53   46  49 2
            54   47  50 1
            55   47  51 1
            56   51  50 1
            57   45  52 1 #Down
            58   52  53 1
///
ENTRY       D09988                      Drug
NAME        Vapreotide acetate (USAN)
FORMULA     C57H70N12O9S2. (C2H4O2)n
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB04
            Chemical structure group: DG00502
EFFICACY    Hemostatic (gastrointestinal tract), Somatostatin receptor agonist
COMMENT     Control of acute esophageal bleeding as a result of portal hypertension
TARGET      SSTR2 [HSA:6752] [KO:K04218]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     CAS: 849479-74-9
            PubChem: 135626709
            LigandBox: D09988
ATOM        84
            1   C8y C    19.8630  -24.4183
            2   C8x C    19.1618  -25.6103
            3   C8x C    19.8630  -26.8022
            4   C8x C    21.2653  -26.8022
            5   C8x C    21.9664  -25.6103
            6   C8y C    21.2653  -24.4183
            7   N4x N    21.7561  -23.0862
            8   C8x C    20.5641  -22.2448
            9   C8y C    19.4423  -23.0862
            10  N1b N    12.2205  -16.0747
            11  C1y C    13.4124  -16.7759
            12  C5x C    13.4124  -18.1781
            13  O5x O    12.2205  -18.8793
            14  C5x C    21.8963  -18.8793
            15  C1y C    21.8963  -20.2816
            16  O5x O    20.7043  -18.1781
            17  N1x N    20.7043  -20.9827
            18  C5x C    19.5124  -20.2816
            19  C1y C    18.2503  -20.9827
            20  O5x O    19.5124  -18.8793
            21  N1x N    17.0584  -20.2816
            22  C5x C    15.8664  -20.9827
            23  C1y C    14.6044  -20.2816
            24  C1b C    13.4124  -20.9827
            25  N1x N    14.6044  -18.8793
            26  O5x O    15.8664  -22.3850
            27  C8y C    13.4124  -22.3850
            28  C5a C    11.0285  -16.7759
            29  C1c C     9.8366  -16.0747
            30  O5a O    11.0285  -18.1781
            31  N1a N     9.8366  -14.6724
            32  C1b C     8.6446  -16.7759
            33  C8x C    12.2205  -23.0862
            34  C8x C    12.2205  -24.4183
            35  C8y C    13.4124  -25.1195
            36  C8x C    14.6044  -24.4183
            37  C8x C    14.6044  -23.0862
            38  C1b C    18.2503  -22.3850
            39  C1b C    23.0882  -20.9827
            40  N1x N    23.0882  -18.1781
            41  C1b C    24.3503  -20.2816
            42  C1b C    25.5422  -20.9827
            43  C1b C    26.7342  -20.2816
            44  N1a N    27.9261  -20.9827
            45  C1y C    23.0882  -16.7759
            46  C5x C    21.8963  -16.0747
            47  C1c C    24.2802  -16.0747
            48  C1a C    25.5422  -16.7759
            49  C1a C    24.2802  -14.6724
            50  N1x N    20.7043  -16.7759
            51  O5x O    21.8963  -14.7425
            52  C1y C    19.5124  -16.1448
            53  C1x C    18.2503  -16.8460
            54  S3x S    17.0584  -16.1448
            55  C1x C    14.6745  -16.0747
            56  S3x S    15.8664  -16.7759
            57  C5a C    19.5124  -14.7425
            58  O5a O    20.6342  -14.0414
            59  N1b N    18.2503  -14.0414
            60  C1c C    18.2503  -12.6391
            61  C5a C    17.0584  -11.9379
            62  C1b C    19.4423  -11.9379
            63  O5a O    17.0584  -10.6058
            64  N1a N    15.8664  -12.6391
            65  C8y C     8.6446  -18.1781
            66  C8x C     7.4527  -18.8793
            67  C8x C     7.4527  -20.2816
            68  C8x C     8.6446  -20.9126
            69  C8x C     9.8366  -20.2816
            70  C8x C     9.8366  -18.8793
            71  O1a O    13.4124  -26.5218
            72  C8y C    19.4314  -10.5703
            73  C8y C    20.5758   -9.7244
            74  C8y C    20.1249   -8.3746
            75  N4x N    18.7019   -8.3863
            76  C8x C    18.2732   -9.7433
            77  C8x C    21.9475  -10.0042
            78  C8x C    22.8758   -8.9562
            79  C8x C    22.4249   -7.6064
            80  C8x C    21.0532   -7.3265
            81  C6a C    26.3836  -24.4885
            82  C1a C    27.5980  -25.1896
            83  O6a O    25.1692  -25.1896
            84  O6a O    26.3836  -23.0862
BOND        89
            1     9   1 1
            2    47  48 1
            3     1   2 1
            4    47  49 1
            5     2   3 2
            6    46  50 1
            7    10  28 1
            8    46  51 2
            9     3   4 1
            10   50  52 1
            11   28  29 1
            12   52  53 1
            13    4   5 2
            14   53  54 1
            15   28  30 2
            16   11  55 1
            17    5   6 1
            18   55  56 1
            19   54  56 1
            20   29  31 1
            21   52  57 1
            22   29  32 1
            23   57  58 2
            24   11  12 1
            25   57  59 1
            26   27  33 2
            27   59  60 1
            28   33  34 1
            29   60  61 1
            30   34  35 2
            31   60  62 1
            32   35  36 1
            33   36  37 2
            34   61  63 2
            35   37  27 1
            36   61  64 1
            37   14  15 1
            38   19  38 1
            39   38   9 1
            40   12  13 2
            41   15  39 1
            42   14  16 2
            43   12  25 1
            44   15  17 1
            45   17  18 1
            46   18  19 1
            47   18  20 2
            48   19  21 1
            49   10  11 1
            50   21  22 1
            51   22  23 1
            52   23  24 1
            53   14  40 1
            54   32  65 1
            55   23  25 1
            56   39  41 1
            57   22  26 2
            58   41  42 1
            59   24  27 1
            60   65  66 2
            61   66  67 1
            62   67  68 2
            63   68  69 1
            64   69  70 2
            65   70  65 1
            66   42  43 1
            67    6   1 2
            68   43  44 1
            69    6   7 1
            70   40  45 1
            71    7   8 1
            72   45  46 1
            73    8   9 2
            74   45  47 1
            75   35  71 1
            76   62  72 1
            77   72  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   72  76 2
            82   73  77 2
            83   77  78 1
            84   78  79 2
            85   79  80 1
            86   74  80 2
            87   81  82 1
            88   81  83 1
            89   81  84 2
BRACKET     1    24.0800  -25.9700   24.0800  -22.6100
            1    29.1900  -22.6100   29.1900  -25.9700
            1  n
  ORIGINAL  1   81  82  83  84
  REPEAT    1 
///
ENTRY       D09989                      Drug
NAME        Vardenafil hydrochloride (USP)
FORMULA     C23H32N6O4S. HCl
EXACT_MASS  524.1973
MOL_WEIGHT  525.0639
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: G04BE09
            Chemical structure group: DG00487
            Product (DG00487): D03260<JP/US>
EFFICACY    Vasodilator, Impotence therapy, Phosphodiesterase V inhibitor
COMMENT     Treatment of erectile dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 224785-91-5
            PubChem: 135626710
            LigandBox: D09989
ATOM        35
            1   C8y C    28.7700  -28.2800
            2   C8y C    29.9600  -27.5800
            3   C8y C    28.7700  -29.6800
            4   C8x C    27.5100  -27.5800
            5   N4x N    31.1500  -28.2800
            6   N5x N    29.9600  -26.1800
            7   C8x C    27.5100  -30.3800
            8   O2a O    29.9600  -30.3800
            9   C8y C    26.3200  -28.2800
            10  N4y N    32.4100  -27.5800
            11  C8y C    31.1500  -25.4800
            12  C8x C    26.3200  -29.6800
            13  C1b C    31.1500  -29.6800
            14  S4a S    25.1300  -27.5800
            15  C8y C    32.4100  -26.1800
            16  C8y C    33.7400  -28.0000
            17  O5x O    31.1500  -24.0100
            18  C1a C    32.3400  -30.3800
            19  N1y N    23.9400  -28.2800
            20  O3c O    26.1100  -26.6000
            21  O3c O    24.1500  -26.6000
            22  C8y C    33.7400  -25.7600
            23  N5x N    34.5800  -26.8800
            24  C1b C    34.1600  -29.3300
            25  C1x C    23.9400  -29.6800
            26  C1x C    22.6800  -27.5800
            27  C1a C    34.1600  -24.4300
            28  C1b C    35.4900  -29.6100
            29  C1x C    22.6800  -30.3800
            30  C1x C    21.4900  -28.2800
            31  C1a C    35.9100  -30.9400
            32  N1y N    21.4900  -29.6800
            33  C1b C    20.3000  -30.3800
            34  C1a C    19.1100  -29.6800
            35  X   Cl   38.2200  -26.8100
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   14  21 2
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   29  32 1
            32   32  33 1
            33    9  12 2
            34   11  15 1
            35   22  23 1
            36   30  32 1
            37   33  34 1
///
ENTRY       D09990                      Drug
NAME        Vidupiprant (USAN/INN)
FORMULA     C28H27Cl2FN2O6S
EXACT_MASS  608.0951
MOL_WEIGHT  609.4932
EFFICACY    Antiasthmatic, Prostaglandin D2 receptor antagonist
COMMENT     Treatment of asthma
TARGET      PTGDR [HSA:5729] [KO:K04332]
DBLINKS     CAS: 1169483-24-2
            PubChem: 135626711
            LigandBox: D09990
ATOM        40
            1   C8x C    27.1068  -24.7317
            2   C8y C    27.1068  -26.1331
            3   C8x C    28.3204  -26.8338
            4   C8y C    29.5340  -26.1331
            5   C8y C    29.5340  -24.7317
            6   C8x C    28.3204  -24.0310
            7   O2a O    30.7664  -24.0200
            8   C8y C    31.9727  -24.7164
            9   C5a C    25.8932  -26.8338
            10  N1b N    24.6965  -26.1427
            11  O5a O    25.8931  -28.2349
            12  C1d C    23.5080  -26.8289
            13  C1a C    22.3156  -26.1402
            14  C1a C    23.5078  -28.2349
            15  C1a C    22.2944  -27.5295
            16  N1b N    30.7664  -26.8448
            17  S4a S    30.7664  -28.2461
            18  C8y C    29.5457  -28.9510
            19  C8x C    28.3357  -28.2525
            20  C8x C    27.1221  -28.9532
            21  C8y C    27.1221  -30.3546
            22  C8x C    28.3321  -31.0531
            23  C8y C    29.5457  -30.3524
            24  C1y C    25.9048  -31.0576
            25  C1x C    24.5034  -31.0576
            26  C1x C    25.2041  -32.2712
            27  O3c O    31.4670  -29.4597
            28  O3c O    32.1677  -28.2461
            29  C8x C    31.9731  -26.1327
            30  C8y C    33.1870  -26.8331
            31  C8y C    34.4004  -26.1320
            32  C8x C    34.4000  -24.7156
            33  C8y C    33.1861  -24.0153
            34  X   Cl   33.1859  -22.6298
            35  X   F    33.1874  -28.2350
            36  C1b C    35.6099  -26.8298
            37  C6a C    36.8028  -26.1403
            38  O6a O    37.9936  -26.8273
            39  O6a O    36.8024  -24.7319
            40  X   Cl   30.7627  -31.0551
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   12  14 1
            15   12  15 1
            16    4  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   18  23 2
            25   21  24 1
            26   24  25 1
            27   25  26 1
            28   26  24 1
            29   17  27 2
            30   17  28 2
            31    8  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36    8  33 2
            37   33  34 1
            38   30  35 1
            39   31  36 1
            40   36  37 1
            41   37  38 1
            42   37  39 2
            43   23  40 1
///
ENTRY       D09991                      Drug
NAME        Vipadenant (USAN/INN)
FORMULA     C16H15N7O
EXACT_MASS  321.1338
MOL_WEIGHT  321.3366
EFFICACY    Antiparkinsonian, Adenosine A2A receptor antagonist
COMMENT     Treatment of Parkinson's disease
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 442908-10-3
            PubChem: 135626712
            PDB-CCD: 9XT
            LigandBox: D09991
ATOM        24
            1   C8x C    11.6900  -23.5200
            2   C8x C    11.6900  -24.9200
            3   O2x O    13.0200  -25.3400
            4   C8y C    13.8600  -24.2200
            5   C8x C    13.0200  -23.1000
            6   C8y C    15.2600  -24.2200
            7   N5x N    15.9600  -25.4100
            8   C8y C    17.3600  -25.4100
            9   N5x N    18.0600  -24.2200
            10  C8y C    17.3600  -23.0300
            11  C8y C    15.9600  -23.0300
            12  N4y N    17.7800  -21.7000
            13  N5x N    16.6600  -20.8600
            14  N5x N    15.5400  -21.7000
            15  N1a N    18.0600  -26.6000
            16  C1b C    18.9700  -21.0000
            17  C8y C    20.1600  -21.7000
            18  C8x C    20.1600  -23.1000
            19  C8x C    21.4200  -23.8000
            20  C8y C    22.6100  -23.1000
            21  C8y C    22.6100  -21.7000
            22  C8x C    21.4200  -21.0000
            23  C1a C    23.8253  -21.0049
            24  N1a N    23.8253  -23.7951
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 2
            16   11  14 1
            17    8  15 1
            18   16  17 1
            19   16  12 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   17  22 2
            26   21  23 1
            27   20  24 1
///
ENTRY       D09992                      Drug
NAME        Vismodegib (USAN/INN);
            Erivedge (TN)
FORMULA     C19H14Cl2N2O3S
EXACT_MASS  420.0102
MOL_WEIGHT  421.2971
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
REMARK      ATC code: L01XJ01
            Product: D09992<US>
EFFICACY    Antineoplastic, Smoothened receptor antagonist
  DISEASE   Basal cell carcinoma [DS:H00039]
TARGET      SMO [HSA:6608] [KO:K06226]
INTERACTION  
DBLINKS     CAS: 879085-55-9
            PubChem: 135626713
            PDB-CCD: VIS
            LigandBox: D09992
ATOM        27
            1   C8x C    13.0200  -18.0600
            2   C8x C    13.0200  -19.4600
            3   C8x C    14.2324  -20.1600
            4   C8x C    15.4449  -19.4600
            5   C8y C    15.4449  -18.0600
            6   N5x N    14.2324  -17.3600
            7   C8y C    16.6760  -17.3490
            8   C8x C    17.8812  -18.0447
            9   C8y C    19.0935  -17.3446
            10  C8x C    19.0935  -15.9446
            11  C8x C    17.8883  -15.2489
            12  C8y C    16.6759  -15.9490
            13  X   Cl   15.4564  -15.2449
            14  N1b N    20.3251  -18.0554
            15  C5a C    21.5165  -17.3672
            16  C8y C    22.7060  -18.0537
            17  O5a O    21.5164  -15.9602
            18  C8x C    22.7063  -19.4598
            19  C8x C    23.9189  -20.1595
            20  C8y C    25.1312  -19.4592
            21  C8x C    25.1309  -18.0532
            22  C8y C    23.9183  -17.3535
            23  X   Cl   23.9181  -15.9602
            24  S4a S    26.3432  -20.1587
            25  C1a C    27.5556  -20.8587
            26  O3c O    27.0432  -18.9462
            27  O3c O    25.6432  -21.3711
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
            25   22  23 1
            26   20  24 1
            27   24  25 1
            28   24  26 2
            29   24  27 2
///
ENTRY       D09993                      Drug
NAME        Ferric citrate hydrate (JAN);
            Ferric citrate trihydrate;
            Riona (TN)
FORMULA     C6H5O7. 3H2O. Fe
EXACT_MASS  298.9702
MOL_WEIGHT  298.9905
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Therapeutic category: 2190
            ATC code: V03AE08
            Chemical structure group: DG01859
            Product (DG01859): D09993<JP> D10705<US>
EFFICACY    Anti-anemic, Antihyperphosphatemic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 17217-76-4
            PubChem: 135626714
            LigandBox: D09993
ATOM        17
            1   C6a C    24.8500  -18.7600
            2   O6a O    26.2500  -18.7600
            3   O6a O    24.1500  -17.5000 #-
            4   C1d C    24.1500  -19.9500
            5   O6a O    20.5100  -20.6500 #-
            6   C6a C    21.7000  -19.9500
            7   C1b C    22.9600  -20.6500
            8   C1b C    25.3400  -20.6500
            9   O1a O    23.4500  -18.7600
            10  C6a C    25.3400  -22.0500
            11  O6a O    26.5300  -22.7500 #-
            12  O6a O    24.1500  -22.7500
            13  O6a O    21.7000  -18.5500
            14  Z   Fe   29.6800  -18.8300 #3+
            15  O0  O    31.2900  -22.3300
            16  O0  O    31.2900  -22.3300
            17  O0  O    31.2900  -22.3300
BOND        12
            1     7   4 1
            2     4   8 1
            3     1   4 1
            4     4   9 1
            5     1   2 2
            6     8  10 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   3 1
            11    6  13 2
            12    6   7 1
BRACKET     1    28.8400  -23.1700   28.8400  -21.1400
            1    31.9900  -21.1400   31.9900  -23.1700
            1  3
  ORIGINAL  1   15
  REPEAT    1   16  17
///
ENTRY       D09994                      Drug
NAME        Selexipag (JAN/USAN/INN);
            Uptravi (TN)
FORMULA     C26H32N4O4S
EXACT_MASS  496.2144
MOL_WEIGHT  496.6217
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03184  UGT1A3 substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 2190
            ATC code: B01AC27
            Product: D09994<JP/US>
EFFICACY    Antihypertensive, Vasodilator, Prostaglandin I2 receptor agonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
TARGET      PTGIR [HSA:5739] [KO:K04263]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576], UGT1A3 [HSA:54659], UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     CAS: 475086-01-2
            PubChem: 135626715
            ChEBI: 90844
            LigandBox: D09994
ATOM        35
            1   C8y C    11.7600  -18.3400
            2   C8y C    11.7600  -19.7400
            3   N5x N    12.9724  -20.4400
            4   C8x C    14.1849  -19.7400
            5   C8y C    14.1849  -18.3400
            6   N5x N    12.9724  -17.6400
            7   C8y C    10.5476  -17.6400
            8   C8y C    10.5476  -20.4400
            9   C8x C    10.5476  -16.2402
            10  C8x C     9.3351  -15.5402
            11  C8x C     8.1227  -16.2402
            12  C8x C     8.1227  -17.6400
            13  C8x C     9.3351  -18.3400
            14  C8x C     9.3521  -19.7496
            15  C8x C     8.1396  -20.4495
            16  C8x C     8.1394  -21.8495
            17  C8x C     9.3349  -22.5399
            18  C8x C    10.5474  -21.8400
            19  N1c N    15.4160  -17.6290
            20  C1b C    16.6212  -18.3247
            21  C1c C    15.4157  -16.2401
            22  C1a C    14.1914  -15.5334
            23  C1a C    16.6162  -15.5466
            24  C1b C    17.8035  -17.6419
            25  C1b C    18.9975  -18.3312
            26  C1b C    20.1854  -17.6452
            27  O2a O    21.3765  -18.3329
            28  C1b C    22.5659  -17.6461
            29  C5a C    23.7562  -18.3334
            30  N1b N    24.9461  -17.6463
            31  S4a S    26.1362  -18.3335
            32  O5a O    23.7564  -19.7398
            33  C1a C    27.3486  -19.0335
            34  O3c O    25.4271  -19.5621
            35  O3c O    26.8265  -17.1373
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    7  13 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    8  18 1
            21    5  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 1
            25   21  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   29  32 2
            35   31  33 1
            36   31  34 2
            37   31  35 2
///
ENTRY       D09995                      Drug
NAME        Elpamotide (JAN/INN)
FORMULA     C47H76N16O13
EXACT_MASS  1072.5778
MOL_WEIGHT  1073.2057
SEQUENCE    Arg Phe Val Pro Asp Gly Asn Arg Ile
  TYPE      Peptide
EFFICACY    Antineoplastic, Angiogenesis inhibitor
COMMENT     Peptide vaccine
DBLINKS     PubChem: 135626716
            ChEBI: 177637
            LigandBox: D09995
ATOM        76
            1   C2c C    24.8500   -9.4500
            2   N1a N    26.0400   -8.7500
            3   N1b N    23.6600   -8.7500
            4   N2a N    24.8500  -10.8500
            5   C1b C    22.4700   -9.4500
            6   C1b C    21.2800   -8.7500
            7   C1b C    20.0900   -9.4500
            8   C1c C    18.9000   -8.7500
            9   C5a C    17.7100   -9.4500
            10  N1a N    18.9000   -7.3500
            11  N1b N    16.5200   -8.7500
            12  O5a O    17.7100  -10.8500
            13  C1c C    15.3300   -9.4500
            14  C1b C    14.1400   -8.7500
            15  C8y C    12.9500   -9.4500
            16  C8x C    11.7600   -8.7500
            17  C8x C    10.5000   -9.4500
            18  C8x C    10.5000  -10.8500
            19  C8x C    11.6900  -11.5500
            20  C8x C    12.9500  -10.8500
            21  C5a C    15.3300  -10.8500
            22  N1b N    16.5900  -11.4800
            23  O5a O    14.1400  -11.6200
            24  C1c C    16.5900  -12.8800
            25  C1c C    15.4000  -13.5800
            26  C1a C    14.2100  -12.8800
            27  C1a C    15.4000  -14.9800
            28  C5a C    17.7800  -13.5800
            29  O5a O    18.9700  -12.8800
            30  N1y N    17.7800  -14.9800
            31  C1x C    16.6600  -15.8200
            32  C1x C    17.0800  -17.1500
            33  C1x C    18.4800  -17.1500
            34  C1y C    18.9700  -15.8200
            35  C5a C    20.1600  -15.1200
            36  N1b N    21.3500  -15.8200
            37  O5a O    20.1600  -13.7200
            38  C1c C    22.5400  -15.1200
            39  C1b C    23.7300  -15.8200
            40  C5a C    22.5400  -13.2300
            41  O5a O    21.2800  -12.6000
            42  C6a C    24.9200  -15.1200
            43  O6a O    26.1100  -15.8200
            44  O6a O    24.9200  -13.7200
            45  N1b N    23.7300  -12.4600
            46  C1b C    24.9200  -13.1600
            47  C5a C    26.1100  -12.4600
            48  N1b N    27.3000  -13.1600
            49  O5a O    26.1100  -11.0600
            50  C1c C    28.5181  -12.4699
            51  C1b C    29.6995  -13.1650
            52  C5a C    28.4598  -11.0606
            53  C5a C    29.6995  -14.5650
            54  O5a O    28.4747  -15.2723
            55  N1a N    30.8952  -15.2553
            56  O5a O    27.2431  -10.4234
            57  N1b N    29.6639  -10.2971
            58  C1c C    30.9139  -10.9514
            59  C5a C    32.1293  -10.1814
            60  C1b C    30.9710  -12.3197
            61  C1b C    32.1871  -12.9561
            62  C1b C    33.3814  -12.1989
            63  N1b N    34.6207  -12.8474
            64  C2c C    35.8085  -12.0940
            65  N1a N    37.0803  -12.7593
            66  N2a N    35.8213  -10.7128
            67  O5a O    33.3570  -10.8241
            68  N1b N    32.1403   -8.7513
            69  C1c C    33.3508   -8.0647
            70  C1c C    34.5285   -8.7568
            71  C6a C    33.2919   -6.6506
            72  O6a O    34.6012   -5.9478
            73  O6a O    32.1758   -5.9531
            74  C1b C    35.7350   -8.0723
            75  C1a C    36.9577   -8.7912
            76  C1a C    34.5178  -10.1500
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1 #Up
            10    9  11 1
            11    9  12 2
            12   13  11 1 #Down
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   15  20 1
            21   13  21 1
            22   21  22 1
            23   21  23 2
            24   24  22 1 #Down
            25   24  25 1
            26   25  26 1
            27   25  27 1
            28   24  28 1
            29   28  29 2
            30   28  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   30  34 1
            36   35  36 1
            37   34  35 1 #Down
            38   35  37 2
            39   38  36 1 #Down
            40   38  39 1
            41   38  40 1
            42   40  41 2
            43   39  42 1
            44   42  43 1
            45   42  44 2
            46   40  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   47  49 2
            51   50  48 1 #Down
            52   50  51 1
            53   50  52 1
            54   51  53 1
            55   53  54 2
            56   53  55 1
            57   52  56 2
            58   52  57 1
            59   58  57 1 #Down
            60   58  59 1
            61   58  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   64  66 2
            68   59  67 2
            69   59  68 1
            70   69  68 1 #Down
            71   69  70 1
            72   69  71 1
            73   71  72 2
            74   71  73 1
            75   70  74 1
            76   74  75 1
            77   70  76 1 #Down
///
ENTRY       D09996                      Drug
NAME        Vemurafenib (JAN/USAN/INN);
            Zelboraf (TN)
FORMULA     C23H18ClF2N3O3S
EXACT_MASS  489.0725
MOL_WEIGHT  489.9221
CLASS       Antineoplastic
             DG03159  BRAF inhibitor
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG01643  CYP2C9 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EC01
            Product: D09996<JP/US>
EFFICACY    Antineoplastic, BRAF kinase inhibitor
  DISEASE   Melanoma (BRAF mutation positive) [DS:H00038]
            Erdheim-Chester disease (BRAF mutation positive) [DS:H02425]
TARGET      BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  NETWORK   N10007  Kinase inhibitor to BRAF mutation
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2C9 [HSA:1559]
            CYP induction: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 918504-65-1
            PubChem: 135626717
            ChEBI: 63637
            PDB-CCD: 032
            LigandBox: D09996
ATOM        33
            1   C8x C    14.3500  -17.7100
            2   C8y C    14.3500  -19.1100
            3   C8x C    15.5624  -19.8100
            4   C8x C    16.7749  -19.1100
            5   C8y C    16.7749  -17.7100
            6   C8x C    15.5624  -17.0100
            7   X   Cl   13.1376  -19.8100
            8   C8y C    18.0060  -16.9990
            9   C8x C    19.2112  -17.6947
            10  C8y C    20.4235  -16.9946
            11  C8y C    20.4235  -15.5946
            12  N5x N    19.2183  -14.8989
            13  C8x C    18.0059  -15.5990
            14  C8y C    21.7551  -17.4271
            15  C8x C    22.5779  -16.2945
            16  N4x N    21.7549  -15.1619
            17  C5a C    21.7551  -18.8271
            18  O5a O    20.5527  -19.5214
            19  C8y C    22.9799  -19.5343
            20  C8y C    22.9799  -20.9299
            21  C8y C    24.1923  -21.6299
            22  C8x C    25.4047  -20.9300
            23  C8x C    25.4048  -19.5344
            24  C8y C    24.1924  -18.8344
            25  X   F    24.1924  -17.4303
            26  X   F    21.7525  -21.6385
            27  N1b N    24.1922  -23.0297
            28  S4a S    25.4254  -23.7420
            29  C1b C    26.6314  -23.0458
            30  C1b C    27.8134  -23.7284
            31  C1a C    29.0075  -23.0389
            32  O3c O    24.4355  -24.7319
            33  O3c O    26.4154  -24.7319
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   20  26 1
            30   21  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   28  32 2
            36   28  33 2
///
ENTRY       D09997                      Drug
NAME        Cariprazine (USAN/INN)
FORMULA     C21H32Cl2N4O
EXACT_MASS  426.1953
MOL_WEIGHT  427.411
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AX15
            Chemical structure group: DG01305
            Product (DG01305): D09876<US>
EFFICACY    Antipsychotic, Dopamine receptor partial agonist, Serotonin receptor partial agonist/antagonist
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 839712-12-8
            PubChem: 135626718
            ChEBI: 90933
            PDB-CCD: 7RU
            LigandBox: D09997
ATOM        28
            1   C1x C    20.7900  -19.3900
            2   C1y C    20.7900  -17.9900
            3   C1x C    22.0500  -17.2900
            4   C1x C    23.2400  -17.9900
            5   C1y C    23.2400  -19.3900
            6   C1x C    22.0500  -20.0900
            7   C1b C    24.5000  -20.0900
            8   C1b C    25.6900  -19.3900
            9   N1y N    26.8800  -20.0900
            10  C1x C    28.0700  -19.3900
            11  C1x C    29.2600  -20.0900
            12  N1y N    29.2600  -21.4900
            13  C1x C    28.0700  -22.1900
            14  C1x C    26.8800  -21.4900
            15  C8y C    30.5200  -22.2600
            16  C8y C    31.7100  -21.5600
            17  C8y C    32.9700  -22.2600
            18  C8x C    32.9700  -23.6600
            19  C8x C    31.7100  -24.3600
            20  C8x C    30.5200  -23.6600
            21  X   Cl   34.1600  -21.4900
            22  X   Cl   31.7100  -20.0900
            23  N1b N    19.6000  -17.2900
            24  C5a C    18.4100  -17.9900
            25  N1c N    17.2200  -17.2900
            26  O5a O    18.4100  -19.3900
            27  C1a C    16.0300  -17.9900
            28  C1a C    17.2200  -15.8900
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   17  21 1
            24   16  22 1
            25    2  23 1 #Up
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   25  28 1
///
ENTRY       D09998                      Drug
NAME        Epoetin beta pegol (genetical recombination) (JAN);
            Methoxy polyethylene glycol - epoetin beta;
            Mircera (TN)
FORMULA     C809H1301N229O240S5
EXACT_MASS  18224.5242
MOL_WEIGHT  18235.7015
SEQUENCE    APPRLICDSR VLERYLLEAK EAENITTGCA EHCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQPWEP LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGD
            (Disulfide bridge: 7-161, 29-33)
  TYPE      Peptide
REMARK      Therapeutic category: 3999
            ATC code: B03XA03
            Product: D09998<JP/US>
EFFICACY    Anti-anemic, Erythropoietin receptor agonist
  DISEASE   Anemia due to chronic kidney disease [DS:H01642]
COMMENT     See erythropoietin [CPD:C18200] [hsa:2056] [KO:K05437]
            Continuous erythropoietin receptor activator
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 677324-53-7
            PubChem: 135626719
///
ENTRY       D09999            Mixture   Drug
NAME        Tramadol hydrochloride and acetaminophen;
            Tramcet (TN)
COMPONENT   Tramadol hydrochloride [DR:D01355], Acetaminophen [DR:D00217]
CLASS       Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1149
            ATC code: N02AJ13
            Product: D09999<JP/US>
EFFICACY    Pain relief
COMMENT     Tramadol is a substrate of CYP2D6 and CYP3A4.
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 135626720
///
ENTRY       D10000                      Drug
NAME        Epoetin epsilon (INN);
            Epoetin epsilon (genetical recombination) (JAN)
FORMULA     C809H1301N229O240S5
EXACT_MASS  18224.5242
MOL_WEIGHT  18235.7015
SEQUENCE    APPRLICDSR VLERYLLEAK EAENITTGCA EHCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQPWEP LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGD
            (Disulfide bridge: 7-161, 29-33)
  TYPE      Peptide
REMARK      ATC code: B03XA01
            Chemical structure group: DG00177
            Product (DG00177): D03231<JP/US> D03232<JP>
EFFICACY    Anti-anemic, Erythropoietin receptor agonist
COMMENT     See erythropoietin [CPD:C18200] [hsa:2056] [KO:K05437]
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 154725-65-2
            PubChem: 135626721
///
ENTRY       D10001                      Drug
NAME        Fingolimod (INN);
            Gilenya (TN)
FORMULA     C19H33NO2
EXACT_MASS  307.2511
MOL_WEIGHT  307.4708
CLASS       Metabolizing enzyme substrate
             DG02980  CYP4F2 substrate
REMARK      ATC code: L04AA27
            Chemical structure group: DG00741
            Product (DG00741): D04187<JP/US>
EFFICACY    Immunosuppressant, Sphingosine-1-phosphate receptor agonist
COMMENT     Sphingosine [CPD:C00319] analog
TARGET      S1PR1 [HSA:1901] [KO:K04288]
METABOLISM  Enzyme: CYP4F2 [HSA:8529]
INTERACTION  
DBLINKS     CAS: 162359-55-9
            PubChem: 135626722
            ChEBI: 63115
            LigandBox: D10001
ATOM        22
            1   C8x C    20.3000  -17.1500
            2   C8y C    20.3000  -18.5500
            3   C8x C    21.5124  -19.2500
            4   C8x C    22.7249  -18.5500
            5   C8y C    22.7249  -17.1500
            6   C8x C    21.5124  -16.4500
            7   C1b C    23.9560  -16.4390
            8   C1b C    25.1612  -17.1347
            9   C1d C    26.3435  -16.4519
            10  C1b C    27.5375  -17.1412
            11  O1a O    28.7254  -16.4552
            12  N1a N    25.1311  -15.7519
            13  C1b C    27.5560  -15.7519
            14  O1a O    27.5560  -14.3519
            15  C1b C    19.0876  -19.2500
            16  C1b C    17.8921  -18.5596
            17  C1b C    16.7047  -19.2451
            18  C1b C    15.5135  -18.5571
            19  C1b C    14.3240  -19.2438
            20  C1b C    13.1339  -18.5565
            21  C1b C    11.9438  -19.2435
            22  C1a C    10.7540  -18.5563
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13    9  13 1
            14   13  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       D10002                      Drug
NAME        Florbetaben (18F) (JAN/USAN/INN);
            Neuraceq (TN)
FORMULA     C21H26FNO3
EXACT_MASS  358.1922
MOL_WEIGHT  359.4344
REMARK      ATC code: V09AX06
            Product: D10002<US>
EFFICACY    Diagnostic (Alzheimer's disease)
COMMENT     PET imaging of amyloid plaque
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 902143-01-5
            PubChem: 135626723
            ChEBI: 79033
            LigandBox: D10002
ATOM        26
            1   C8y C    19.3200  -19.8800
            2   C8x C    19.3200  -21.2800
            3   C8x C    20.5324  -21.9800
            4   C8y C    21.7449  -21.2800
            5   C8x C    21.7449  -19.8800
            6   C8x C    20.5324  -19.1800
            7   N1b N    18.1076  -19.1800
            8   C1a C    16.9121  -19.8704
            9   C2b C    22.9760  -21.9910
            10  C2b C    24.1812  -21.2953
            11  C8y C    25.3635  -21.9781
            12  C8x C    25.3634  -23.3798
            13  C8x C    26.5758  -24.0799
            14  C8y C    27.7883  -23.3800
            15  C8x C    27.7884  -21.9783
            16  C8x C    26.5760  -21.2782
            17  O2a O    29.0019  -24.0809
            18  C1b C    30.1982  -23.3901
            19  C1b C    31.3851  -24.0754
            20  O2a O    32.5767  -23.3874
            21  C1b C    33.7659  -24.0740
            22  C1b C    34.9563  -23.3867
            23  O2a O    36.1461  -24.0737
            24  C1b C    37.3362  -23.3865
            25  C1b C    38.5261  -24.0736
            26  X   F    39.7161  -23.3864
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
///
ENTRY       D10003                      Drug
NAME        Hemin (JAN);
            Normosang (TN);
            Panhematin (TN)
FORMULA     C34H30ClFeN4O4. 2H
EXACT_MASS  651.1462
MOL_WEIGHT  651.9403
CLASS       Metabolizing enzyme inducer
             DG01938  CYP2D6 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 6349
            ATC code: B06AB01
            Product: D10003<JP/US>
EFFICACY    Accumulation reduction (porphyrin precursor), ALAS activity lowering agent
  DISEASE   Acute intermittent porphyria [DS:H01763]
COMMENT     See [CPD:C06767]
TARGET      ALAS [HSA:211 212] [KO:K00643]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
DBLINKS     CAS: 16009-13-5
            PubChem: 135626724
ATOM        44
            1   Z   Fe   24.7961  -17.8832
            2   X   Cl   24.7961  -15.9409
            3   C8y C    25.9742  -14.7896
            4   N5x N    25.9742  -16.5309
            5   C8y C    27.2467  -16.5309
            6   C8y C    28.0504  -15.4593
            7   C8y C    27.2467  -14.3878
            8   C8x C    24.8356  -14.1198
            9   C8y C    23.6301  -14.7896
            10  N4y N    23.6301  -16.5309
            11  C8y C    22.3575  -14.3878
            12  C8y C    21.6208  -15.4593
            13  C8y C    22.3575  -16.5309
            14  C8x C    21.7548  -17.7365
            15  C8y C    22.4246  -18.8751
            16  C8y C    27.2467  -18.8751
            17  C8x C    27.9164  -17.7365
            18  N4y N    26.0412  -18.8751
            19  C8y C    26.0412  -20.6163
            20  C8y C    27.3136  -21.0181
            21  C8y C    28.1173  -19.9466
            22  N5x N    23.6971  -18.8751
            23  C8y C    23.6971  -20.6163
            24  C8x C    24.9026  -21.2861
            25  C8y C    21.6878  -19.9466
            26  C8y C    22.4246  -21.0181
            27  C1a C    20.2814  -15.4593
            28  C1a C    20.3483  -19.9466
            29  C1a C    29.4565  -19.9206
            30  C2b C    29.3899  -15.4593
            31  C2a C    30.0596  -16.6193
            32  C2b C    22.3575  -13.0483
            33  C2a C    23.5176  -12.3785
            34  C1a C    27.2467  -13.0483
            35  C1b C    22.4246  -22.3576
            36  C1b C    27.3136  -22.3576
            37  C1b C    21.2645  -23.0275
            38  C6a C    21.2644  -24.3667
            39  O6a O    20.1205  -25.0272
            40  O6a O    22.4406  -25.0459 #-
            41  C1b C    28.4737  -23.0275
            42  C6a C    28.4738  -24.3667
            43  O6a O    29.6177  -25.0272 #-
            44  O6a O    27.2976  -25.0459
BOND        49
            1     1   2 1
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     3   7 1
            7     3   8 2
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   16  17 2
            17    5  17 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  16 1
            22   18  16 1
            23   22  23 2
            24   23  24 1
            25   19  24 2
            26   22  15 1
            27   15  25 1
            28   25  26 2
            29   23  26 1
            30   12  27 1
            31   25  28 1
            32   21  29 1
            33    6  30 1
            34   30  31 2
            35   11  32 1
            36   32  33 2
            37    7  34 1
            38   26  35 1
            39   20  36 1
            40   35  37 1
            41   37  38 1
            42   38  39 2
            43   38  40 1
            44   36  41 1
            45   41  42 1
            46   42  43 1
            47   42  44 2
            48    1  10 1
            49    1  18 1
///
ENTRY       D10004                      Drug
NAME        Emricasan (USAN/INN)
FORMULA     C26H27F4N3O7
EXACT_MASS  569.1785
MOL_WEIGHT  569.5021
EFFICACY    Anti-inflammatory, Caspase 1 inhibitor
COMMENT     Prevention of fibrosis and inflammation in chronic liver disease
TARGET      CASP1 [HSA:834] [KO:K01370]
DBLINKS     CAS: 254750-02-2
            PubChem: 135626725
            LigandBox: D10004
ATOM        40
            1   C8x C     9.9400  -17.6400
            2   C8x C     9.9400  -19.0400
            3   C8y C    11.1524  -19.7400
            4   C8y C    12.3649  -19.0400
            5   C8x C    12.3649  -17.6400
            6   C8x C    11.1524  -16.9400
            7   C1d C    11.1524  -21.1398
            8   C1a C    12.5524  -21.1398
            9   C1a C     9.7524  -21.1398
            10  C1a C    11.1524  -22.5398
            11  N1b N    13.5960  -19.7510
            12  C5a C    14.8012  -19.0553
            13  C5a C    15.9835  -19.7381
            14  O5a O    14.8016  -17.6404
            15  N1b N    17.1775  -19.0488
            16  O5a O    15.9835  -21.1398
            17  C1c C    18.3654  -19.7348
            18  C5a C    19.5565  -19.0471
            19  C1a C    18.3655  -21.1398
            20  N1b N    20.7459  -19.7339
            21  O5a O    19.5567  -17.6403
            22  C1c C    21.9362  -19.0466
            23  C5a C    23.1261  -19.7337
            24  C1b C    24.3162  -19.0465
            25  O5a O    23.1261  -21.1398
            26  C1b C    21.9364  -17.6402
            27  C6a C    23.1291  -16.9516
            28  O6a O    24.3147  -17.6361
            29  O6a O    23.1293  -15.5403
            30  O2a O    25.5061  -19.7336
            31  C8y C    26.6962  -19.0465
            32  C8y C    27.8861  -19.7336
            33  C8y C    29.0986  -19.0337
            34  C8x C    29.0987  -17.6337
            35  C8y C    27.9088  -16.9466
            36  C8y C    26.6963  -17.6465
            37  X   F    25.4615  -16.9333
            38  X   F    27.9088  -15.5402
            39  X   F    27.8861  -21.1398
            40  X   F    30.3297  -19.7447
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   13  16 2
            17   15  17 1
            18   17  18 1
            19   17  19 1 #Down
            20   18  20 1
            21   18  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
            26   22  26 1 #Up
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   24  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   36  37 1
            39   35  38 1
            40   32  39 1
            41   33  40 1
///
ENTRY       D10005                      Drug
NAME        Ensulizole (USP/INN);
            Phenylbenzimidazole sulfonic acid
FORMULA     C13H10N2O3S
EXACT_MASS  274.0412
MOL_WEIGHT  274.2951
EFFICACY    Ultraviolet screen
DBLINKS     CAS: 27503-81-7
            PubChem: 135626726
            LigandBox: D10005
ATOM        19
            1   C8y C    22.6800  -19.1800
            2   C8y C    22.6800  -20.5800
            3   C8x C    21.4900  -21.2800
            4   C8y C    20.2300  -20.5800
            5   C8x C    20.2300  -19.1800
            6   C8x C    21.4900  -18.4800
            7   N4x N    24.0100  -18.7600
            8   C8y C    24.8500  -19.8800
            9   N5x N    24.0100  -21.0000
            10  C8y C    26.2500  -19.8800
            11  C8x C    26.9500  -18.6900
            12  C8x C    28.3500  -18.6900
            13  C8x C    29.0500  -19.8800
            14  C8x C    28.3500  -21.0700
            15  C8x C    26.9500  -21.0700
            16  S4a S    19.0400  -21.2800
            17  O1d O    17.7800  -21.9800
            18  O1d O    18.3400  -20.0900
            19  O1d O    19.7400  -22.4700
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    4  16 1
            19   16  17 1
            20   16  18 2
            21   16  19 2
///
ENTRY       D10006                      Drug
NAME        Eplivanserin (USAN/INN)
FORMULA     C19H21FN2O2
EXACT_MASS  328.1587
MOL_WEIGHT  328.3806
EFFICACY    Hypnotic
COMMENT     Treatment of insomnia
TARGET      HTR2A [HSA:3356] [KO:K04157]
DBLINKS     CAS: 130579-75-8
            PubChem: 135626727
            LigandBox: D10006
ATOM        24
            1   C8x C    19.3200  -22.2600
            2   C8x C    19.3200  -23.6600
            3   C8x C    20.5100  -24.3600
            4   C8x C    21.7700  -23.6600
            5   C8y C    21.7700  -22.2600
            6   C8y C    20.5100  -21.5600
            7   X   F    22.9600  -21.5600
            8   C2c C    20.5100  -20.1600
            9   C2b C    19.3200  -19.4600
            10  N2b N    21.7000  -19.4600
            11  C2b C    18.1300  -20.1600
            12  C8y C    16.9400  -19.4600
            13  C8x C    16.9400  -18.0600
            14  C8x C    15.6800  -17.3600
            15  C8y C    14.4900  -18.0600
            16  C8x C    14.4900  -19.4600
            17  C8x C    15.6800  -20.1600
            18  O1a O    13.3000  -17.3600
            19  O2a O    22.8900  -20.1600
            20  C1b C    24.0800  -19.4600
            21  C1b C    25.2700  -20.1600
            22  N1c N    26.4600  -19.4600
            23  C1a C    27.6500  -20.1600
            24  C1a C    26.4600  -18.0600
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
///
ENTRY       D10007                      Drug
NAME        Faxeladol (USAN/INN)
FORMULA     C15H23NO
EXACT_MASS  233.178
MOL_WEIGHT  233.3492
EFFICACY    Analgesic
DBLINKS     CAS: 433265-65-7
            PubChem: 135626728
            LigandBox: D10007
ATOM        17
            1   C1a C    20.3000  -24.1500
            2   N1c N    21.5124  -24.8500
            3   C1a C    22.7079  -24.1596
            4   C1b C    21.5125  -26.2498
            5   C1y C    20.2832  -26.9597
            6   C1x C    19.0792  -26.2646
            7   C1x C    17.8668  -26.9647
            8   C1x C    17.8668  -28.3647
            9   C1x C    19.0708  -29.0598
            10  C1y C    20.2833  -28.3597
            11  C8y C    21.5039  -29.0646
            12  C8x C    21.5037  -30.4499
            13  C8x C    22.7160  -31.1501
            14  C8x C    23.9286  -30.4503
            15  C8y C    23.9288  -29.0649
            16  C8x C    22.7165  -28.3648
            17  O1a O    25.1562  -28.3566
BOND        18
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     5   4 1 #Up
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11   10  11 1 #Down
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   15  17 1
///
ENTRY       D10008                      Drug
NAME        Fispemifene (USAN/INN)
FORMULA     C26H27ClO3
EXACT_MASS  422.1649
MOL_WEIGHT  422.9438
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
EFFICACY    Osteoporosis agent, Estrogen receptor agonist/antagonist
COMMENT     Selective estrogen receptor modulators (SERMs)
            Male hypogonadism, male urinary tract symptoms
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 341524-89-8
            PubChem: 135626729
            ChEBI: 177597
            LigandBox: D10008
ATOM        30
            1   C1b C    16.7300  -18.1300
            2   C2c C    17.9424  -18.8300
            3   C1b C    15.5176  -18.8300
            4   X   Cl   14.3221  -18.1396
            5   C8y C    19.1379  -18.1396
            6   C2c C    17.9425  -20.2298
            7   C8y C    19.1381  -20.9202
            8   C8y C    16.7132  -20.9397
            9   C8x C    15.5092  -20.2446
            10  C8x C    14.2968  -20.9447
            11  C8x C    14.2968  -22.3447
            12  C8x C    15.5008  -23.0398
            13  C8x C    16.7133  -22.3397
            14  C8x C    19.1382  -22.3297
            15  C8x C    20.3507  -23.0296
            16  C8y C    21.5630  -22.3295
            17  C8x C    21.5629  -20.9200
            18  C8x C    20.3504  -20.2201
            19  C8x C    20.3253  -18.8251
            20  C8x C    21.5377  -18.1250
            21  C8x C    21.5376  -16.7250
            22  C8x C    20.3503  -16.0396
            23  C8x C    19.1379  -16.7396
            24  O2a O    22.7735  -23.0282
            25  C1b C    23.9674  -22.3386
            26  C1b C    25.1556  -23.0245
            27  O2a O    26.3463  -22.3367
            28  C1b C    27.5361  -23.0235
            29  C1b C    28.7260  -22.3362
            30  O1a O    29.9163  -23.0233
BOND        32
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     2   5 1
            5     2   6 2
            6     6   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    7  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19    7  18 1
            20    5  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    5  23 1
            26   16  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
///
ENTRY       D10009                      Drug
NAME        Flurpiridaz F 18 (USAN)
FORMULA     C18H22ClFN2O3
EXACT_MASS  367.1328
MOL_WEIGHT  368.8303
EFFICACY    Diagnostic aid (PET flow tracer)
COMMENT     Flurpiridaz F 18 binds to mitochondrial complex I and uses for tracer of PET (positron emission tomography).
DBLINKS     CAS: 863887-89-2
            PubChem: 135626730
            LigandBox: D10009
ATOM        25
            1   N5x N    14.7700  -19.6700
            2   N4y N    14.7700  -21.0700
            3   C8y C    15.9824  -21.7700
            4   C8y C    17.1949  -21.0700
            5   C8y C    17.1949  -19.6700
            6   C8x C    15.9824  -18.9700
            7   O5x O    15.9824  -23.1698
            8   X   Cl   18.4260  -21.7810
            9   O2a O    18.4260  -18.9590
            10  C1b C    19.6312  -19.6547
            11  C8y C    20.8135  -18.9719
            12  C8x C    22.0075  -19.6612
            13  C8x C    23.2199  -18.9612
            14  C8y C    23.2199  -17.5612
            15  C8x C    22.0260  -16.8719
            16  C8x C    20.8135  -17.5719
            17  C1b C    24.4434  -16.8546
            18  O2a O    25.6524  -17.5525
            19  C1b C    26.8329  -16.8708
            20  C1b C    28.0278  -17.5607
            21  X   F    29.2153  -16.8750
            22  C1d C    13.5576  -21.7700
            23  C1a C    12.3621  -21.0796
            24  C1a C    13.5575  -23.1698
            25  C1a C    12.3451  -22.4700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 2
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23    2  22 1
            24   22  23 1
            25   22  24 1
            26   22  25 1
///
ENTRY       D10010                      Drug
NAME        Galgenprostucel-L (USAN);
            CG1940
EFFICACY    Antineoplastic
COMMENT     Immunotherapy for the treatment of prostate cancer
DBLINKS     PubChem: 135626731
///
ENTRY       D10011                      Drug
NAME        Glucose oxidase (USAN)
FORMULA     C5616H8574N1534O1754S28
EXACT_MASS  126464.1056
MOL_WEIGHT  126541.2142
SEQUENCE    SNGIEASLLT DPKDVSGRTV DYIIAGGGLT GLTTAARLTE NPNISVLVIE SGSYESDRGP
            IIEDLNAYGD IFGSSVDHAY ETVELATNNQ TALIRSGNGL GGSTLVNGGT WTRPHKAQVD
            SWETVFGNEG WNWDNVAAYS LQAERARAPN AKQIAAGHYF NASCHGVNGT VHAGPRDTGD
            DYSPIVKALM SAVEDRGVPT KKDFGCGDPH GVSMFPNTLH EDQVRSDAAR EWLLPNYQRP
            NLQVLTGQYV GKVLLSQNGT TPRAVGVEFG THKGNTHNVY AKHEVLLAAG SAVSPTILEY
            SGIGMKSILE PLGIDTVVDL PVGLNLQDQT TATVRSRITS AGAGQGQAAW FATFNETFGD
            YSEKAHELLN TKLEQWAEEA VARGGFHNTT ALLIQYENYR DWIVNHNVAY SELFLDTAGV
            ASFDVWDLLP FTRGYVHILD KDPYLHHFAY DPQYFLNELD LLGQAAATQL ARNISNSGAM
            QTYFAGETIP GDNLAYDADL SAWTEYIPYH FRPNYHGVGT CSMMPKMGG VVDNAARVYG
            VQGLRVIDGS IPPTQMSSHV MTVFYAMALK ISDAILEDYA SMQ
            (Disulfide bridge: 64-206; Glycosylation site: 89)
  TYPE      Peptide
SOURCE      Aspergillus niger [TAX:5061]
EFFICACY    Antibacterial, Antifungal, Antiviral
COMMENT     See glucose oxidase [EC:1.1.3.4]
            Treatment or prevention of infections caused by bacteria, fungi or viruses
DBLINKS     CAS: 9001-37-0
            PubChem: 135626732
///
ENTRY       D10012                      Drug
NAME        Incobotulinumtoxin A (JAN/USAN);
            Onaclostox;
            Xeomin (TN)
FORMULA     C2286H3500N578O666S9. C4422H6863N1151O1329S23
EXACT_MASS  148084.3667
MOL_WEIGHT  148175.5251
REMARK      Therapeutic category: 1229
            Product: D10012<JP/US>
EFFICACY    Skeletal muscle relaxant, SNAP25 protein inhibitor
  DISEASE   Cervical dystonia [DS:H01608]
COMMENT     Incobotulinumtoxin A is a botulinum toxin type A drug without complexing proteins.
            Treatment of spasticty, cervical dystonia, benign essential blepharospasm and glabellar lines
TARGET      SNAP25 [HSA:6616] [KO:K18211]
INTERACTION  
DBLINKS     CAS: 93384-43-1
            PubChem: 135626733
///
ENTRY       D10013                      Drug
NAME        Indibulin (USAN/INN)
FORMULA     C22H16ClN3O2
EXACT_MASS  389.0931
MOL_WEIGHT  389.8343
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 204205-90-3
            PubChem: 135626734
            LigandBox: D10013
ATOM        28
            1   N4y N    16.3800  -18.9700
            2   C8y C    16.8000  -20.3000
            3   C8y C    18.2000  -20.3000
            4   C8y C    18.6200  -18.9700
            5   C8x C    17.5000  -18.1300
            6   C5a C    19.8100  -18.2700
            7   C5a C    21.0000  -18.9700
            8   O5a O    19.8100  -16.8700
            9   N1b N    22.1900  -18.2700
            10  O5a O    21.0000  -20.3700
            11  C8y C    23.3800  -18.9700
            12  C8x C    23.3800  -20.3700
            13  C8x C    24.6400  -21.0700
            14  N5x N    25.8300  -20.3700
            15  C8x C    25.8300  -18.9700
            16  C8x C    24.6400  -18.2700
            17  C1b C    15.1900  -18.2700
            18  C8y C    14.0000  -18.9700
            19  C8x C    12.8100  -18.2700
            20  C8x C    11.5500  -18.9700
            21  C8y C    11.5500  -20.3700
            22  C8x C    12.7400  -21.0700
            23  C8x C    14.0000  -20.3700
            24  C8x C    16.1000  -21.5124
            25  C8x C    16.8000  -22.7249
            26  C8x C    18.2000  -22.7249
            27  C8x C    18.9000  -21.5124
            28  X   Cl   10.3347  -21.0651
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     6   7 1
            7     6   4 1
            8     6   8 2
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   17   1 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    2  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30    3  27 2
            31   21  28 1
///
ENTRY       D10014                      Drug
NAME        Ioflupane I 123 (USAN);
            Datscan (TN)
FORMULA     C18H23FINO2
EXACT_MASS  427.0769
MOL_WEIGHT  431.2836
REMARK      Therapeutic category: 4300
            ATC code: V09AB03
            Product: D10014<JP/US>
EFFICACY    Diagnostic (SPECT imaging)
COMMENT     Diagnosis of Parkinson's disease (visualization for dopamine transporters: SLC6A3 (DAT1) [HSA:6531] [KO:K05036])
TARGET      SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
INTERACTION  
DBLINKS     CAS: 155798-07-5
            PubChem: 135626735
            ChEBI: 68855
            LigandBox: D10014
ATOM        23
            1   C1x C    20.4400  -20.9300
            2   C1x C    20.7900  -19.7400
            3   C1y C    21.6300  -20.6500
            4   C1y C    21.9800  -19.4600
            5   N1y N    20.7200  -18.1300
            6   C1x C    23.5200  -20.6500
            7   C1y C    23.2400  -19.4600
            8   C1y C    24.5700  -21.2100
            9   C8y C    25.6200  -22.0500
            10  C8x C    26.3200  -23.3100
            11  C8x C    27.7200  -23.3100
            12  C8y C    28.4200  -22.0500
            13  C8x C    27.7200  -20.8600
            14  C8x C    26.3200  -20.8600
            15  X   I    30.2400  -22.0500
            16  C7a C    23.8700  -18.2000
            17  O7a O    25.2700  -18.2000
            18  O6a O    23.1000  -17.0100
            19  C1a C    25.9700  -17.0100
            20  C1b C    19.5300  -17.4300
            21  C1b C    18.3400  -18.1300
            22  C1b C    17.1500  -17.4300
            23  X   F    15.9600  -18.1300
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Up
            9     4   5 1
            10    7   8 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18    7  16 1 #Up
            19   16  17 1
            20   16  18 2
            21   17  19 1
            22   20   5 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
///
ENTRY       D10015                      Drug
NAME        Litgenprostucel-L (USAN);
            CG8711
EFFICACY    Antineoplastic
COMMENT     Cellular therapy product
            Immunotherapy for the treatment of prostate cancer
DBLINKS     PubChem: 135626736
///
ENTRY       D10016                      Drug
NAME        Lonaprisan (USAN/INN)
FORMULA     C28H29F5O3
EXACT_MASS  508.2037
MOL_WEIGHT  508.5201
CLASS       Hormonal agent
             DG01667  Progesterone receptor antagonist
EFFICACY    Antineoplastic, Progesterone receptor antagonist
COMMENT     Treatment of progesterone receptor positive breast cancer
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 211254-73-8
            PubChem: 135626737
            LigandBox: D10016
ATOM        36
            1   C1x C    15.0435  -18.2672
            2   C5x C    15.0435  -19.6456
            3   C2x C    16.2151  -20.3348
            4   C2y C    17.4557  -19.6456
            5   C2y C    17.4557  -18.2672
            6   C1x C    16.2151  -17.5780
            7   C1x C    18.6273  -20.3348
            8   C1x C    19.7989  -19.6456
            9   C1y C    19.7989  -18.2672
            10  C2y C    18.6273  -17.5780
            11  C1y C    21.0394  -17.5780
            12  C1z C    21.0394  -16.1997
            13  C1x C    19.7989  -15.5105
            14  C1y C    18.6273  -16.1997
            15  C1x C    23.3826  -17.5780
            16  C1x C    23.3826  -16.1997
            17  C1z C    22.2110  -15.5105
            18  O1a O    22.2110  -13.8521
            19  C1d C    23.3826  -14.8213
            20  X   F    24.5542  -15.5105
            21  C1d C    23.3826  -13.4430
            22  X   F    24.5763  -14.1321
            23  X   F    24.5763  -12.7538
            24  X   F    22.1890  -12.7538
            25  X   F    23.3826  -12.0647
            26  C8y C    17.4308  -15.5153
            27  C8x C    17.4251  -14.1324
            28  C8x C    16.2285  -13.4482
            29  C8y C    15.0377  -14.1423
            30  C8x C    15.0434  -15.5252
            31  C8x C    16.2400  -16.2094
            32  C5a C    13.8412  -13.4581
            33  C1a C    12.6799  -14.1350
            34  O5a O    13.8340  -12.0652
            35  O5x O    13.8470  -20.3300
            36  C1a C    21.0394  -14.8213
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   19  20 1
            23   17  19 1 #Down
            24   19  21 1
            25   19  22 1
            26   21  23 1
            27   21  24 1
            28   21  25 1
            29   14  26 1 #Up
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   29  32 1
            37   32  33 1
            38   32  34 2
            39    2  35 2
            40   12  36 1 #Up
///
ENTRY       D10017                      Drug
NAME        Naproxen etemesil (USAN)
FORMULA     C17H20O5S
EXACT_MASS  336.1031
MOL_WEIGHT  336.4027
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
REMARK      ATC code: G02CC02 M01AE02 M02AA12
            Chemical structure group: DG00455
            Product (DG00455): D00118<JP/US> D00970<US>
EFFICACY    Analgesic, Anti-inflammatory, Antipyretic, COX inhibitor
COMMENT     Propionic acid derivative
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 385800-16-8
            PubChem: 135626738
            LigandBox: D10017
ATOM        23
            1   C8x C     9.1700  -19.2500
            2   C8y C     9.1700  -20.6500
            3   C8x C    10.3824  -21.3500
            4   C8y C    11.5949  -20.6500
            5   C8y C    11.5949  -19.2500
            6   C8x C    10.3824  -18.5500
            7   C8x C    12.8073  -21.3500
            8   C8x C    14.0197  -20.6500
            9   C8y C    14.0197  -19.2500
            10  C8x C    12.8073  -18.5500
            11  O2a O     7.9576  -21.3500
            12  C1a C     6.7621  -20.6596
            13  C1c C    15.2173  -18.5585
            14  C7a C    16.4056  -19.2445
            15  C1a C    15.2174  -17.1503
            16  O7a O    17.5964  -18.5569
            17  O6a O    16.4057  -20.6498
            18  C1b C    18.7860  -19.2437
            19  C1b C    19.9761  -18.5565
            20  S4a S    21.1662  -19.2435
            21  C1a C    22.3561  -18.5563
            22  O3c O    20.4662  -20.4559
            23  O3c O    21.8662  -20.4559
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16   13  15 1 #Down
            17   14  16 1
            18   14  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   20  23 2
///
ENTRY       D10018                      Drug
NAME        Necitumumab (USAN/INN);
            Necitumumab (genetical recombination) (JAN);
            Portrazza (TN)
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCTVSGGSIS SGDYYWSWIR QPPGKGLEWI GYIYYSGSTD
            YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYCARV SIFGVGTFDY WGQGTLVTVS
            SASTKGPSVL PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            EIVMTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCHQ YGSTPLTFGG GTKAEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H97, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'97, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FE03
            Product: D10018<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor, Anti-epidermal growth factor receptor antibody
  DISEASE   Squamous non-small cell lung cancer [DS:H00014]
COMMENT     Monoclonal antibody
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     PubChem: 135626739
///
ENTRY       D10019                      Drug
NAME        Panobinostat lactate (JAN);
            Farydak (TN)
FORMULA     C21H23N3O2. C3H6O3
EXACT_MASS  439.2107
MOL_WEIGHT  439.5042
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XH03
            Chemical structure group: DG01403
            Product (DG01403): D10019<JP/US>
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
  DISEASE   Multiple myeloma [DS:H00010]
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     PubChem: 135626740
            ChEBI: 85991
            LigandBox: D10019
ATOM        32
            1   C8y C    16.6600  -18.5500
            2   C8x C    16.6600  -17.1500
            3   C8x C    17.8500  -16.4500
            4   C8y C    19.1100  -17.1500
            5   C8x C    19.1100  -18.5500
            6   C8x C    17.8500  -19.2500
            7   C2b C    20.3000  -16.4500
            8   C2b C    21.4900  -17.1500
            9   C5a C    22.6800  -16.4500
            10  N1b N    23.8700  -17.1500
            11  O5a O    22.6800  -15.0500
            12  O1b O    25.0600  -16.4500
            13  C1b C    15.4700  -19.2500
            14  N1b N    14.2800  -18.5500
            15  C1b C    13.0900  -19.2500
            16  C1b C    11.9000  -18.5500
            17  C8y C    10.7100  -19.2500
            18  C8y C    10.7100  -20.6500
            19  N4x N     9.3800  -21.0700
            20  C8y C     8.5400  -19.9500
            21  C8y C     9.3800  -18.8300
            22  C8x C     7.1400  -19.8100
            23  C8x C     6.5800  -18.4800
            24  C8x C     7.4200  -17.3600
            25  C8x C     8.8200  -17.5000
            26  C1a C    11.8300  -21.4900
            27  O1a O    26.4600  -19.3900
            28  C1c C    27.6724  -20.0900
            29  C6a C    28.8679  -19.3996
            30  C1a C    27.6725  -21.4898
            31  O6a O    30.0553  -20.0851
            32  O6a O    28.8680  -17.9903
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 2
            28   18  26 1
            29   27  28 1
            30   28  29 1
            31   28  30 1
            32   29  31 1
            33   29  32 2
///
ENTRY       D10020                      Drug
NAME        Olodaterol hydrochloride (JAN/USAN);
            Striverdi respimat (TN)
FORMULA     C21H26N2O5. HCl
EXACT_MASS  422.1609
MOL_WEIGHT  422.9025
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03185  UGT1A7 substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: R03AC19
            Chemical structure group: DG01058
            Product (DG01058): D10020<US>
            Product (mixture): D10744<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C8 [HSA:1558], UGT2B7 [HSA:7364], UGT1A1 [HSA:54658], UGT1A7 [HSA:54577], UGT1A9 [HSA:54600]
INTERACTION  
DBLINKS     CAS: 869477-96-3
            PubChem: 135626741
            ChEBI: 83309
            LigandBox: D10020
ATOM        29
            1   C5x C    11.1300  -18.6200
            2   N1x N    11.1300  -17.2200
            3   C8y C    12.3200  -16.5200
            4   C8y C    13.5100  -17.2200
            5   O2x O    13.5100  -18.6200
            6   C1x C    12.3200  -19.3200
            7   C8x C    12.3200  -15.1200
            8   C8y C    13.5100  -14.4200
            9   C8x C    14.7700  -15.1200
            10  C8y C    14.7700  -16.5200
            11  O5x O     9.8700  -19.3200
            12  O1a O    13.5100  -13.0200
            13  C1c C    15.9600  -17.2200
            14  C1b C    17.1500  -16.5200
            15  O1a O    15.9600  -18.6200
            16  N1b N    18.3400  -17.2200
            17  C1d C    19.5300  -16.5200
            18  C1b C    20.7200  -17.2200
            19  C8y C    21.9800  -16.5200
            20  C1a C    18.8300  -15.3300
            21  C1a C    20.2300  -15.3300
            22  C8x C    21.9800  -15.1200
            23  C8x C    23.1700  -14.4200
            24  C8y C    24.3600  -15.1200
            25  C8x C    24.3600  -16.5200
            26  C8x C    23.1700  -17.2200
            27  O2a O    25.6200  -14.4200
            28  C1a C    26.8100  -15.1200
            29  X   Cl   26.6700  -19.5300
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    4  10 2
            12    1  11 2
            13    8  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 1 #Down
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   17  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1
            29   24  27 1
            30   27  28 1
///
ENTRY       D10021                      Drug
NAME        Efinaconazole (JAN/USAN/INN);
            Clenafin (TN);
            Jublia (TN)
FORMULA     C18H22F2N4O
EXACT_MASS  348.1762
MOL_WEIGHT  348.3903
CLASS       Antifungal
             DG01523  Triazole antifungal
REMARK      Therapeutic category: 6290
            ATC code: D01AC19
            Product: D10021<JP/US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Onychomycosis [DS:H01316]
COMMENT     Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 164650-44-6
            PubChem: 135626742
            ChEBI: 82718
            LigandBox: D10021
ATOM        25
            1   C8x C    16.8000  -35.7000
            2   C8x C    16.8000  -37.1000
            3   C8y C    18.0124  -37.8000
            4   C8x C    19.2249  -37.1000
            5   C8y C    19.2249  -35.7000
            6   C8y C    18.0124  -35.0000
            7   X   F    18.0124  -39.1998
            8   X   F    20.4560  -34.9890
            9   C1d C    18.0124  -33.6002
            10  C1c C    16.7832  -32.8903
            11  C1b C    19.2080  -32.9098
            12  N1y N    15.5792  -33.5854
            13  C1a C    16.7834  -31.5001
            14  N4y N    19.2080  -31.5098
            15  C8x C    20.3266  -30.6967
            16  N5x N    19.8990  -29.3816
            17  C8x C    18.5161  -29.3819
            18  N5x N    18.0891  -30.6972
            19  C1x C    14.3963  -32.9023
            20  C1x C    13.1838  -33.6022
            21  C2y C    13.1837  -35.0022
            22  C1x C    14.3667  -35.6853
            23  C1x C    15.5791  -34.9854
            24  C2a C    11.9545  -35.7119
            25  O1a O    19.2249  -34.1602
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     5   8 1
            9     6   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 1 #Down
            14   11  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   14  18 1
            20   12  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   12  23 1
            26   21  24 2
            27    9  25 1 #Up
///
ENTRY       D10022                      Drug
NAME        Pexacerfont (USAN/INN)
FORMULA     C18H24N6O
EXACT_MASS  340.2012
MOL_WEIGHT  340.4228
EFFICACY    Antianxiety, Antidepressant, Corticotropin releasing hormone receptor 1 antagonist
COMMENT     Treatment of major depressive disorder, enxiety and irritable bowel syndrome (IBS)
TARGET      CRHR1 [HSA:1394] [KO:K04578]
DBLINKS     CAS: 459856-18-9
            PubChem: 135626743
            ChEBI: 177416
            LigandBox: D10022
ATOM        25
            1   C8y C    20.8600  -19.9500
            2   N5x N    20.8600  -21.3500
            3   C8y C    22.0724  -22.0500
            4   N5x N    23.2849  -21.3500
            5   C8y C    23.2849  -19.9500
            6   N4y N    22.0724  -19.2500
            7   C8y C    24.3253  -19.0132
            8   C8y C    23.7559  -17.7342
            9   N5x N    22.3635  -17.8806
            10  C8y C    25.7253  -19.0132
            11  C8y C    26.4451  -20.2609
            12  N5x N    27.8451  -20.2614
            13  C8y C    28.5455  -19.0492
            14  C8x C    27.8257  -17.8015
            15  C8x C    26.4257  -17.8010
            16  C1a C    25.7617  -21.4434
            17  O2a O    29.9600  -19.0498
            18  C1a C    30.6647  -17.8303
            19  C1a C    24.4598  -16.5153
            20  C1a C    22.0724  -23.4498
            21  N1b N    19.6476  -19.2500
            22  C1c C    18.4521  -19.9404
            23  C1b C    17.2647  -19.2549
            24  C1a C    16.0735  -19.9429
            25  C1a C    18.4520  -21.3497
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    6   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   11  16 1
            19   13  17 1
            20   17  18 1
            21    8  19 1
            22    3  20 1
            23    1  21 1
            24   21  22 1
            25   22  23 1 #Down
            26   23  24 1
            27   22  25 1
///
ENTRY       D10023                      Drug
NAME        Pexelizumab (USAN/INN)
SEQUENCE    MDMRVPAQLL GLLLLWLRGA RCDIQMTQSP SSLSASVGDR VTITCGASEN IYGALNWYQR
            KPGKAPKLLI YGATNLADGV PSRFSGSGSG TDFTLTISSL QPEDFATYYC QNVLNTPLTF
            GQGTKVEIKR TGGGGSGGGG SGGGGSQVQL VQSGAEVKKP GASVKVSCKA SGYIFSNYWI
            QWVRQAPGQG LEWMGEILPG SGSTEYTENF KDRVTMTRDT STSTVYMELS SLRSEDTAVY
            YCARYFFGSS PNWYFDVWGQ GTLVTVSS
  TYPE      Peptide
EFFICACY    Anti-complement C5 antibody
COMMENT     Monoclonal antibody
            Complement inhibitor used to reduce the impact of complement-mediated injuries sustained during cordiopulmonary bypass
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 219685-93-5
            PubChem: 135626744
///
ENTRY       D10024                      Drug
NAME        Selumetinib sulfate (JAN/USAN);
            Koselugo (TN)
FORMULA     C17H15BrClFN4O3. H2SO4
EXACT_MASS  553.9674
MOL_WEIGHT  555.7599
CLASS       Antineoplastic
             DG03137  MEK inhibitor
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03184  UGT1A3 substrate
REMARK      ATC code: L01EE04
            Chemical structure group: DG01414
            Product (DG01414): D10024<US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
  DISEASE   Neurofibromatosis type 1 [DS:H01437]
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A1 [HSA:54658], UGT1A3 [HSA:54659]; CYP2C19 [HSA:1557], CYP1A2 [HSA:1544], CYP2C9 [HSA:1559], CYP2E1 [HSA:1571], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 943332-08-9
            PubChem: 135626745
            LigandBox: D10024
ATOM        32
            1   C8y C    28.8400  -21.4900
            2   C8y C    28.8400  -22.8900
            3   C8x C    27.6500  -23.5900
            4   C8y C    26.3900  -22.8900
            5   C8y C    26.3900  -21.4900
            6   C8y C    27.6500  -20.7900
            7   N5x N    30.1700  -21.0700
            8   C8x C    31.0100  -22.1900
            9   N4y N    30.1700  -23.3800
            10  X   F    27.6500  -19.3900
            11  N1b N    25.2000  -20.7900
            12  C5a C    25.2000  -23.6600
            13  N1b N    23.9400  -22.9600
            14  O5a O    25.2000  -25.0600
            15  O2a O    22.8200  -23.5900
            16  C1b C    21.5600  -22.9600
            17  C8y C    25.2000  -19.3900
            18  C8y C    24.0100  -18.6900
            19  C8x C    24.0100  -17.2900
            20  C8y C    25.2000  -16.5900
            21  C8x C    26.3900  -17.2900
            22  C8x C    26.3900  -18.6900
            23  X   Br   25.2000  -15.1900
            24  X   Cl   22.7500  -19.3900
            25  C1a C    30.5900  -24.7100
            26  C1b C    20.3700  -23.5900
            27  O1a O    19.1800  -22.9600
            28  S4a S    33.3900  -18.0600
            29  O1d O    33.3900  -16.6600
            30  O1d O    33.3900  -19.4600
            31  O1d O    34.7900  -18.0600
            32  O1d O    31.9900  -18.0600
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12    5  11 1
            13    4  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   18  24 1
            27    9  25 1
            28   16  26 1
            29   26  27 1
            30   28  29 2
            31   28  30 2
            32   28  31 1
            33   28  32 1
///
ENTRY       D10025                      Drug
NAME        Semaglutide (USAN/INN);
            Semaglutide (genetical recombination) (JAN);
            Ozempic (TN)
FORMULA     C187H291N45O59
EXACT_MASS  4111.1154
MOL_WEIGHT  4113.5775
SEQUENCE    HXEGTFTSDV SSYLEGQAAK EFIAWLVRGR G
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: A10BJ06
            Product: D10025<JP/US>
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 910463-68-2
            PubChem: 172232422
            ChEBI: 167574
///
ENTRY       D10026                      Drug
NAME        Tosedostat (USAN/INN)
FORMULA     C21H30N2O6
EXACT_MASS  406.2104
MOL_WEIGHT  406.4727
EFFICACY    Antineoplastic
TARGET      ANPEP (CD13) [HSA:290] [KO:K11140]
DBLINKS     CAS: 238750-77-1
            PubChem: 135626746
            LigandBox: D10026
ATOM        29
            1   O1b O     5.9500  -16.0300
            2   N1b N     7.1624  -16.7300
            3   C5a C     8.3579  -16.0396
            4   C1c C     9.5453  -16.7251
            5   O5a O     8.3580  -14.6303
            6   C1c C    10.7365  -16.0371
            7   O1a O     9.5455  -18.1298
            8   C5a C    11.9260  -16.7238
            9   C1b C    10.7365  -14.6303
            10  C1c C    11.9290  -13.9415
            11  C1a C    13.1147  -14.6260
            12  C1a C    11.9291  -12.5303
            13  N1b N    13.1161  -16.0365
            14  O5a O    11.9262  -18.1298
            15  C1c C    14.3062  -16.7235
            16  C7a C    15.4960  -16.0363
            17  C8y C    14.3064  -18.1298
            18  C8x C    13.0743  -18.8416
            19  C8x C    13.0748  -20.2416
            20  C8x C    14.2875  -20.9412
            21  C8x C    15.5195  -20.2294
            22  C8x C    15.5191  -18.8294
            23  O7a O    16.6862  -16.7234
            24  O6a O    15.4960  -14.6302
            25  C1y C    17.8766  -16.0330
            26  C1x C    19.1914  -16.4308
            27  C1x C    19.9761  -15.3033
            28  C1x C    19.1463  -14.2086
            29  C1x C    17.8487  -14.6595
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1 #Down
            7     6   8 1
            8     6   9 1 #Up
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12    8  13 1
            13    8  14 2
            14   13  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   17  22 1
            23   16  23 1
            24   16  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
///
ENTRY       D10027                      Drug
NAME        Udenafil (USAN/INN)
FORMULA     C25H36N6O4S
EXACT_MASS  516.2519
MOL_WEIGHT  516.6561
CLASS       Cardiovascular agent
             DG01509  Phosphodiesterase V inhibitor
REMARK      ATC code: G04BE11
EFFICACY    Impotence therapy, Phosphodiesterase V inhibitor
COMMENT     Treatment of erectile dysfunction
TARGET      PDE5 [HSA:8654] [KO:K13762]
INTERACTION  
DBLINKS     CAS: 268203-93-6
            PubChem: 135626747
            LigandBox: D10027
ATOM        36
            1   C8y C    14.9100  -17.5700
            2   C8x C    14.9100  -18.9700
            3   C8x C    16.1000  -19.6700
            4   C8y C    17.3600  -18.9700
            5   C8y C    17.3600  -17.5700
            6   C8x C    16.1000  -16.8700
            7   S4a S    13.7200  -16.8700
            8   N1b N    12.5300  -17.5700
            9   C8y C    18.5500  -16.8700
            10  N4x N    19.7400  -17.5700
            11  C8y C    21.0000  -16.8700
            12  C8y C    21.0000  -15.4700
            13  C8y C    19.8100  -14.7700
            14  N5x N    18.5500  -15.4700
            15  C8y C    22.3300  -17.2900
            16  N5x N    23.1700  -16.1700
            17  N4y N    22.3300  -15.0500
            18  O5x O    19.8100  -13.3700
            19  C1a C    22.7500  -13.7200
            20  C1b C    22.7500  -18.6200
            21  C1b C    11.3400  -16.8700
            22  C1b C    10.1500  -17.5700
            23  C1y C     8.9600  -16.8700
            24  N1y N     8.9600  -15.4700
            25  C1x C     7.6300  -14.9800
            26  C1x C     6.7900  -16.1000
            27  C1x C     7.5600  -17.2900
            28  C1a C    10.0800  -14.7000
            29  O3c O    14.7700  -15.8900
            30  O3c O    12.7400  -15.8900
            31  O2a O    18.5500  -19.6700
            32  C1b C    19.7400  -18.9700
            33  C1b C    20.9300  -19.6700
            34  C1b C    24.1169  -18.9224
            35  C1a C    22.1481  -18.9799
            36  C1a C    24.5354  -20.2459
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   11  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 1
            20   13  18 2
            21   17  19 1
            22   15  20 1
            23    8  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   24  28 1
            32    7  29 2
            33    7  30 2
            34    4  31 1
            35   31  32 1
            36   32  33 1
            37   20  34 1
            38   33  35 1
            39   34  36 1
///
ENTRY       D10028                      Drug
NAME        Valategrast hydrochloride (USAN)
FORMULA     C30H32Cl3N3O4. HCl
EXACT_MASS  639.1225
MOL_WEIGHT  641.4127
EFFICACY    Antiasthmatic
COMMENT     Treatment of asthma
TARGET      ITGA4/ITGB1 [HSA:3676 3688] [KO:K06483 K05719]
            ITGA4/ITGB7 [HSA:3676 3695] [KO:K06483 K06590]
DBLINKS     CAS: 828271-96-1
            PubChem: 135626748
            LigandBox: D10028
ATOM        41
            1   C8x C    14.9800  -23.2400
            2   C8x C    14.9800  -24.6400
            3   C8x C    16.1700  -25.3400
            4   C8y C    17.4300  -24.6400
            5   C8y C    17.4300  -23.2400
            6   C8y C    16.1700  -22.5400
            7   X   Cl   16.1700  -21.1400
            8   X   Cl   18.6200  -25.3400
            9   C5a C    18.6200  -22.5400
            10  N1b N    19.8100  -23.2400
            11  O5a O    18.6200  -21.1400
            12  C8y C    21.0000  -22.5400
            13  C8x C    22.1900  -23.2400
            14  C8x C    23.4500  -22.5400
            15  C8y C    23.4500  -21.1400
            16  C8x C    22.2600  -20.4400
            17  C8x C    21.0000  -21.1400
            18  C1b C    24.6400  -20.4400
            19  C1c C    25.8300  -21.1400
            20  N1b N    27.0200  -20.4400
            21  C5a C    28.2100  -21.1400
            22  C8y C    29.4000  -20.4400
            23  O5a O    28.2100  -22.5400
            24  C7a C    25.8300  -22.5400
            25  O7a O    27.0200  -23.2400
            26  O6a O    24.6400  -23.2400
            27  C1b C    27.0200  -24.6400
            28  C1b C    28.2800  -25.3400
            29  C8y C    30.5900  -21.1400
            30  C8x C    31.8500  -20.4400
            31  C8x C    31.8500  -19.0400
            32  C8x C    30.6600  -18.3400
            33  C8y C    29.4000  -19.0400
            34  X   Cl   28.2100  -18.3400
            35  C1a C    30.5900  -22.5400
            36  N1c N    28.2800  -26.7400
            37  C1b C    27.0900  -27.4400
            38  C1b C    29.4700  -27.4400
            39  C1a C    30.6600  -26.7400
            40  C1a C    25.9000  -26.7400
            41  X   Cl   34.8600  -24.7100
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   19  24 1 #Down
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   27  28 1
            30   22  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   22  33 1
            36   33  34 1
            37   29  35 1
            38   28  36 1
            39   36  37 1
            40   36  38 1
            41   38  39 1
            42   37  40 1
///
ENTRY       D10029                      Drug
NAME        Verubulin (USAN/INN)
FORMULA     C17H17N3O
EXACT_MASS  279.1372
MOL_WEIGHT  279.3364
REMARK      Chemical structure group: DG01411
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     PubChem: 135626749
            PDB-CCD: 88U
            LigandBox: D10029
ATOM        21
            1   C8x C    12.4600  -18.7600
            2   C8y C    12.4600  -20.1600
            3   C8x C    13.6724  -20.8600
            4   C8x C    14.8849  -20.1600
            5   C8y C    14.8849  -18.7600
            6   C8x C    13.6724  -18.0600
            7   O2a O    11.2476  -20.8600
            8   C1a C    10.0521  -20.1696
            9   N1c N    16.1160  -18.0490
            10  C8y C    17.3212  -18.7447
            11  C1a C    16.1157  -16.6601
            12  N5x N    17.3216  -20.1596
            13  C8y C    18.5342  -20.8593
            14  N5x N    19.7465  -20.1589
            15  C8y C    19.7460  -18.7439
            16  C8y C    18.5334  -18.0443
            17  C8x C    20.9583  -18.0436
            18  C8x C    20.9578  -16.6436
            19  C8x C    19.7452  -15.9439
            20  C8x C    18.5330  -16.6443
            21  C1a C    18.5346  -22.2599
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   13  21 1
///
ENTRY       D10030                      Drug
NAME        Verubulin hydrochloride (USAN)
FORMULA     C17H17N3O. HCl
EXACT_MASS  315.1138
MOL_WEIGHT  315.7973
REMARK      Chemical structure group: DG01411
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 917369-31-4
            PubChem: 135626750
            LigandBox: D10030
ATOM        22
            1   C8x C    22.0500  -19.7400
            2   C8y C    22.0500  -21.1400
            3   C8x C    23.2400  -21.8400
            4   C8x C    24.5000  -21.1400
            5   C8y C    24.5000  -19.7400
            6   C8x C    23.2400  -19.0400
            7   O2a O    20.8600  -21.8400
            8   C1a C    19.6700  -21.1400
            9   N1c N    25.6900  -19.0400
            10  C8y C    26.8800  -19.7400
            11  C1a C    25.6900  -17.6400
            12  N5x N    26.8800  -21.1400
            13  C8y C    28.1400  -21.8400
            14  N5x N    29.3300  -21.1400
            15  C8y C    29.3300  -19.7400
            16  C8y C    28.1400  -19.0400
            17  C8x C    30.5200  -19.0400
            18  C8x C    30.5200  -17.6400
            19  C8x C    29.3300  -16.9400
            20  C8x C    28.1400  -17.6400
            21  C1a C    28.1400  -23.2400
            22  X   Cl   32.9000  -21.3500
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 1
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   13  21 1
///
ENTRY       D10031                      Drug
NAME        Zalutumumab (USAN/INN)
FORMULA     C6512H10074N1734O2032S46
EXACT_MASS  146550.5415
MOL_WEIGHT  146641.0546
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS TYGMHWVRQA PGKGLEWVAV IWDDGSYKYY
            GDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDG ITMVRGVMKD YFDYWGQGTL
            VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSCDK THTCPPCPAP
            ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSREEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRASQDIS SALVWYQQKP GKAPKLLIYD ASSLESGVPS
            RFSGSESGTD FTLTISSLQP EDFATYYCQQ FNSYPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H152-H208, H228-L214, H234-H'234, H237-H'237, H269-H329, H375-H433, H'22-H'96, H'152-H'208, H'228-L'214, H'269-H'329, H'375-H'433, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-epidarmal growth factor receptor antibody
COMMENT     Monoclonal antibody
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 667901-13-5
            PubChem: 135626751
///
ENTRY       D10032                      Drug
NAME        Tylvalosin (USAN/INN)
FORMULA     C53H87NO19
EXACT_MASS  1041.5872
MOL_WEIGHT  1042.2532
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG02442
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 63409-12-1
            PubChem: 135626752
            LigandBox: D10032
ATOM        73
            1   C2x C    14.1699  -11.6135
            2   C2x C    14.1699  -13.0035
            3   C1x C    16.6023  -13.0035
            4   C1y C    16.6023  -11.6135
            5   C5x C    15.3514  -10.9185
            6   C1y C    16.6023  -15.7834
            7   C1y C    17.7838  -15.0884
            8   C1y C    17.7838  -13.6985
            9   C2y C    12.9884  -13.6985
            10  C2x C    12.9884  -15.0884
            11  C7x C    14.1699  -17.1734
            12  C1x C    15.3514  -17.8684
            13  C1y C    16.6023  -17.1734
            14  C1y C    11.6680  -15.7834
            15  C1y C    11.6680  -17.1734
            16  O7x O    12.9884  -17.8684
            17  O6a O    14.1699  -15.7834
            18  O2a O    19.6603  -16.1309
            19  C1b C    18.9653  -13.0035
            20  C4a C    20.1468  -13.6985
            21  O4a O    21.3282  -13.0035
            22  C1a C    17.7838  -10.9185
            23  O5x O    15.3514   -9.5286
            24  C1a C    11.7375  -13.0035
            25  C1b C    10.4865  -15.0884
            26  O2a O     9.2355  -15.7834
            27  C1y C     8.0540  -15.0189
            28  O2x O     8.0540  -13.6290
            29  C1y C     6.8726  -12.9340
            30  C1y C     5.6216  -13.6290
            31  C1y C     5.6216  -15.0189
            32  C1y C     6.8726  -15.7139
            33  C1b C    10.4865  -17.8684
            34  C1a C     9.3050  -17.1734
            35  C1a C    15.4209  -15.0884
            36  C1a C     6.8726  -11.5440
            37  O1a O     4.4401  -12.9340
            38  O2a O     4.4401  -15.7139
            39  C1a C     3.2587  -15.0189
            40  O2a O     6.8726  -17.1039
            41  C1a C     5.6911  -17.7989
            42  C1y C    20.8417  -16.8259
            43  C1y C    20.8417  -18.2159
            44  C1y C    22.0232  -18.9803
            45  C1y C    23.2742  -18.2159
            46  C1y C    23.2742  -16.8259
            47  O2x O    22.0232  -16.1309
            48  O1a O    19.6603  -18.9803
            49  O2a O    24.4557  -18.9803
            50  C1a C    24.4557  -16.1309
            51  N1c N    22.0232  -20.3703
            52  C1a C    20.8417  -21.0653
            53  C1a C    23.2047  -21.0653
            54  C1y C    25.7066  -19.6753
            55  C1x C    25.7066  -21.0653
            56  C1z C    26.8881  -21.7603
            57  C1y C    28.0696  -21.0653
            58  C1y C    28.0696  -19.6753
            59  O2x O    26.8881  -18.9803
            60  C1a C    29.2510  -18.9803
            61  C1a C    27.8611  -22.7332
            62  O1a O    26.0541  -22.8722
            63  O7a O    29.2510  -21.7603
            64  C7a C    30.4604  -21.0751
            65  C1b C    31.6333  -21.7652
            66  O6a O    30.4725  -19.6759
            67  C1c C    32.8301  -21.0871
            68  C1a C    33.9929  -21.7711
            69  C1a C    32.7725  -19.6761
            70  O7a O    17.8003  -17.8783
            71  C7a C    17.8003  -19.2683
            72  C1a C    16.5886  -19.9679
            73  O6a O    18.9874  -19.9535
BOND        76
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     2   9 1
            9     9  10 2
            10   11  12 1
            11   12  13 1
            12   13   6 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   11  17 2
            18    7  18 1 #Down
            19    8  19 1 #Down
            20   19  20 1
            21   20  21 2
            22    4  22 1 #Down
            23    5  23 2
            24    9  24 1
            25   14  25 1 #Up
            26   25  26 1
            27   27  26 1 #Up
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   15  33 1 #Down
            35   33  34 1
            36    6  35 1 #Down
            37   29  36 1 #Up
            38   30  37 1 #Down
            39   31  38 1 #Down
            40   38  39 1
            41   32  40 1 #Down
            42   40  41 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   42  47 1
            49   43  48 1 #Up
            50   45  49 1 #Up
            51   46  50 1 #Down
            52   42  18 1 #Down
            53   44  51 1 #Down
            54   51  52 1
            55   51  53 1
            56   54  49 1 #Down
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   54  59 1
            63   58  60 1 #Up
            64   56  61 1 #Up
            65   56  62 1 #Down
            66   57  63 1 #Down
            67   63  64 1
            68   64  65 1
            69   64  66 2
            70   65  67 1
            71   67  68 1
            72   67  69 1
            73   13  70 1 #Down
            74   70  71 1
            75   71  72 1
            76   71  73 2
///
ENTRY       D10033                      Drug
NAME        Tylosin tartrate (USP)
FORMULA     C46H77NO17. C4H6O6
EXACT_MASS  1065.5356
MOL_WEIGHT  1066.1869
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG01436
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1405-54-5
            PubChem: 135626753
            LigandBox: D10033
ATOM        74
            1   C2x C    13.1642  -11.7656
            2   C2x C    13.1642  -13.1660
            3   C1x C    15.6149  -13.1660
            4   C1y C    15.6149  -11.7656
            5   C5x C    14.3545  -11.0654
            6   C1y C    15.6149  -15.9668
            7   C1y C    16.8052  -15.2666
            8   C1y C    16.8052  -13.8662
            9   C2y C    11.9739  -13.8662
            10  C2x C    11.9739  -15.2666
            11  C7x C    13.1642  -17.3672
            12  C1x C    14.3545  -18.0674
            13  C1y C    15.6149  -17.3672
            14  C1y C    10.6435  -15.9668
            15  C1y C    10.6435  -17.3672
            16  O7x O    11.9739  -18.0674
            17  O6a O    13.1642  -15.9668
            18  O1a O    16.8052  -18.0674
            19  O2a O    17.9956  -15.9668
            20  C1b C    17.9956  -13.1660
            21  C4a C    19.1859  -13.8662
            22  O4a O    20.3762  -13.1660
            23  C1a C    16.8052  -11.0654
            24  O5x O    14.3545   -9.6650
            25  C1a C    10.7135  -13.1660
            26  C1b C     9.4532  -15.2666
            27  O2a O     8.1928  -15.9668
            28  C1y C     7.0025  -15.1966
            29  O2x O     7.0025  -13.7962
            30  C1y C     5.8122  -13.0960
            31  C1y C     4.5518  -13.7962
            32  C1y C     4.5518  -15.1966
            33  C1y C     5.8122  -15.8968
            34  C1b C     9.4532  -18.0674
            35  C1a C     8.2629  -17.3672
            36  C1a C    14.4246  -15.2666
            37  C1a C     5.8122  -11.6956
            38  O1a O     3.3615  -13.0960
            39  O2a O     3.3615  -15.8968
            40  C1a C     2.1712  -15.1966
            41  O2a O     5.8122  -17.2972
            42  C1a C     4.6218  -17.9973
            43  C1y C    19.1859  -16.6670
            44  C1y C    19.1859  -18.0674
            45  C1y C    20.3762  -18.8376
            46  C1y C    21.6366  -18.0674
            47  C1y C    21.6366  -16.6670
            48  O2x O    20.3762  -15.9668
            49  O1a O    17.9956  -18.8376
            50  O2a O    22.8269  -18.8376
            51  C1a C    22.8269  -15.9668
            52  N1c N    20.3762  -20.2380
            53  C1a C    19.1859  -20.9382
            54  C1a C    21.5666  -20.9382
            55  C1y C    24.0873  -19.5378
            56  C1x C    24.0873  -20.9382
            57  C1z C    25.2776  -21.6384
            58  C1y C    26.4679  -20.9382
            59  C1y C    26.4679  -19.5378
            60  O2x O    25.2776  -18.8376
            61  C1a C    27.6582  -18.8376
            62  C1a C    26.2579  -22.6186
            63  O1a O    24.4373  -22.7587
            64  O1a O    27.6582  -21.6384
            65  C6a C    30.2490  -13.0960
            66  C1c C    31.4617  -13.7962
            67  O6a O    29.0362  -13.7962
            68  O6a O    30.2490  -11.6956
            69  C1c C    32.6575  -13.1056
            70  C6a C    33.8453  -13.7913
            71  O6a O    35.0368  -13.1031
            72  O6a O    33.8455  -15.1964
            73  O1a O    31.4618  -15.1964
            74  O1a O    32.6576  -11.6959
BOND        76
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     2   9 1
            9     9  10 2
            10   11  12 1
            11   12  13 1
            12   13   6 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   11  17 2
            18   13  18 1 #Down
            19    7  19 1 #Down
            20    8  20 1 #Down
            21   20  21 1
            22   21  22 2
            23    4  23 1 #Down
            24    5  24 2
            25    9  25 1
            26   14  26 1 #Up
            27   26  27 1
            28   28  27 1 #Up
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   28  33 1
            35   15  34 1 #Down
            36   34  35 1
            37    6  36 1 #Down
            38   30  37 1 #Up
            39   31  38 1 #Down
            40   32  39 1 #Down
            41   39  40 1
            42   33  41 1 #Down
            43   41  42 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   43  48 1
            50   44  49 1 #Up
            51   46  50 1 #Up
            52   47  51 1 #Down
            53   43  19 1 #Down
            54   45  52 1 #Down
            55   52  53 1
            56   52  54 1
            57   55  50 1 #Down
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   55  60 1
            64   59  61 1 #Up
            65   57  62 1 #Up
            66   57  63 1 #Down
            67   58  64 1 #Down
            68   65  66 1
            69   65  67 1
            70   65  68 2
            71   66  69 1
            72   69  70 1
            73   70  71 1
            74   70  72 2
            75   66  73 1 #Up
            76   69  74 1 #Up
///
ENTRY       D10034                      Drug
NAME        Tylvalosin tartrate (USAN);
            Aiviosin [veterinary] (TN)
FORMULA     C53H87NO19. (C4H6O6)x
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
REMARK      Chemical structure group: DG02442
EFFICACY    Antibacterial (veterinary), Protein biosynthesis inhibitor
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 63428-13-7
            PubChem: 135626754
            LigandBox: D10034
ATOM        83
            1   C2x C    13.2431  -11.6365
            2   C2x C    13.2431  -13.0377
            3   C1x C    15.6951  -13.0377
            4   C1y C    15.6951  -11.6365
            5   C5x C    14.4341  -10.9360
            6   C1y C    15.6951  -15.7699
            7   C1y C    16.8861  -15.1394
            8   C1y C    16.8861  -13.7382
            9   C2y C    12.1222  -13.7382
            10  C2x C    12.1222  -15.1394
            11  C7x C    13.2431  -17.1710
            12  C1x C    14.4341  -17.8716
            13  C1y C    15.6951  -17.1710
            14  C1y C    10.7911  -15.7699
            15  C1y C    10.7911  -17.1710
            16  O7x O    12.1222  -17.8716
            17  O6a O    13.2431  -15.7699
            18  O2a O    18.7776  -16.1202
            19  C1b C    18.0770  -13.0377
            20  C4a C    19.2680  -13.7382
            21  O4a O    20.4590  -13.0377
            22  C1a C    16.8861  -10.9360
            23  O5x O    14.4341   -9.5348
            24  C1a C    10.8612  -13.0377
            25  C1b C     9.6001  -15.1394
            26  O2a O     8.3391  -15.7699
            27  C1y C     7.1481  -15.0693
            28  O2x O     7.1481  -13.6682
            29  C1y C     5.9572  -12.9676
            30  C1y C     4.6962  -13.6682
            31  C1y C     4.6962  -15.0693
            32  C1y C     5.9572  -15.6998
            33  C1b C     9.6001  -17.8716
            34  C1a C     8.4092  -17.1710
            35  C1a C    14.5041  -15.1394
            36  C1a C     5.9572  -11.5665
            37  O1a O     3.5052  -12.9676
            38  O2a O     3.5052  -15.6998
            39  C1a C     2.3843  -15.0693
            40  O2a O     5.9572  -17.1010
            41  C1a C     4.7662  -17.8015
            42  C1y C    19.9686  -16.8207
            43  C1y C    19.9686  -18.2219
            44  C1y C    21.1595  -18.9925
            45  C1y C    22.3505  -18.2219
            46  C1y C    22.3505  -16.8207
            47  O2x O    21.1595  -16.1202
            48  O1a O    18.7776  -18.9925
            49  O2a O    23.5415  -18.9925
            50  C1a C    23.5415  -16.1202
            51  N1c N    21.1595  -20.3936
            52  C1a C    19.9686  -21.0942
            53  C1a C    22.2805  -21.0942
            54  C1y C    24.8025  -19.6931
            55  C1x C    24.8025  -21.0942
            56  C1z C    25.9935  -21.7948
            57  C1y C    27.1844  -21.0942
            58  C1y C    27.1844  -19.6931
            59  O2x O    25.9935  -18.9925
            60  C1a C    28.3754  -18.9925
            61  C1a C    26.9743  -22.7756
            62  O1a O    25.1528  -22.9157
            63  O7a O    28.3754  -21.7948
            64  C7a C    29.5664  -21.0942
            65  C1b C    30.7574  -21.7948
            66  O6a O    29.5664  -19.6931
            67  C1c C    31.9483  -21.0942
            68  C1a C    33.1393  -21.7948
            69  C1a C    31.9483  -19.6931
            70  O7a O    16.8861  -17.8716
            71  C7a C    16.8861  -19.2727
            72  C1a C    15.6951  -19.9733
            73  O6a O    18.0770  -19.9733
            74  C6a C    28.0251  -12.1269
            75  C1c C    29.2385  -12.8275
            76  O6a O    26.8117  -12.8275
            77  O6a O    28.0251  -10.7258
            78  C1c C    30.4350  -12.1365
            79  C6a C    31.6234  -12.8226
            80  O6a O    32.8155  -12.1340
            81  O6a O    31.6236  -14.2284
            82  O1a O    29.2386  -14.2284
            83  O1a O    30.4351  -10.7261
BOND        85
            1     1   2 2
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     2   9 1
            9     9  10 2
            10   11  12 1
            11   12  13 1
            12   13   6 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   11  17 2
            18    7  18 1 #Down
            19    8  19 1 #Down
            20   19  20 1
            21   20  21 2
            22    4  22 1 #Down
            23    5  23 2
            24    9  24 1
            25   14  25 1 #Up
            26   25  26 1
            27   27  26 1 #Up
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   15  33 1 #Down
            35   33  34 1
            36    6  35 1 #Down
            37   29  36 1 #Up
            38   30  37 1 #Down
            39   31  38 1 #Down
            40   38  39 1
            41   32  40 1 #Down
            42   40  41 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   42  47 1
            49   43  48 1 #Up
            50   45  49 1 #Up
            51   46  50 1 #Down
            52   42  18 1 #Down
            53   44  51 1 #Down
            54   51  52 1
            55   51  53 1
            56   54  49 1 #Down
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   54  59 1
            63   58  60 1 #Up
            64   56  61 1 #Up
            65   56  62 1 #Down
            66   57  63 1 #Down
            67   63  64 1
            68   64  65 1
            69   64  66 2
            70   65  67 1
            71   67  68 1
            72   67  69 1
            73   13  70 1 #Down
            74   70  71 1
            75   71  72 1
            76   71  73 2
            77   74  75 1
            78   74  76 1
            79   74  77 2
            80   75  78 1
            81   78  79 1
            82   79  80 1
            83   79  81 2
            84   75  82 1 #Up
            85   78  83 1 #Up
BRACKET     1    25.2000  -15.0500   25.2000   -9.5900
            1    34.2300   -9.5900   34.2300  -15.0500
            1  x
  ORIGINAL  1   74  75  76  77  78  79  80  81  82  83
  REPEAT    1 
///
ENTRY       D10035            Formula   Drug
NAME        Otsujitokyodaio
COMPONENT   Japanese angelica root [DR:D06768], Bupleurum root [DR:D06727], Scutellaria root [DR:D06688], Glycyrrhiza [DR:D04365], Cimicifuga rhizome [DR:D06745]
EFFICACY    Hemorrhoid
DBLINKS     PubChem: 135626755
///
ENTRY       D10036            Formula   Drug
NAME        Kairosan
COMPONENT   Peony root [DR:D06739], Bupleurum root [DR:D06727], Amyda carapace [DR:D09520], Immature orange [DR:D06706], Glycyrrhiza [DR:D04365], Poria sclerotium [DR:D06783], Ginger [DR:D06744]
EFFICACY    Analgesic, Antipruritic
DBLINKS     PubChem: 135626756
///
ENTRY       D10037            Formula   Drug
NAME        Kamishimotsuto
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Rehmannia root [DR:D06736], (Atractylodes lancea rhizome [DR:D06752] | Atractylodes rhizome [DR:D06780]), Ophiopogon tuber [DR:D06775], Ginseng [DR:D06772], Achyranthes root [DR:D06722], Phellodendron bark [DR:D06689], Schisandra fruit [DR:D06724], Coptis rhizome [DR:D00092], Anemarrhena rhizome [DR:D06761], Eucommia bark [DR:D06770]
EFFICACY    Analeptic, Analgesic, Anti-inflammatory
DBLINKS     PubChem: 135626757
///
ENTRY       D10038            Formula   Drug
NAME        Kishukunichinto
COMPONENT   Immature orange [DR:D06706], Amomum seed [DR:D06743], Pinellia tuber [DR:D06778], Citrus unshiu peel [DR:D06764], Cyperus rhizome [DR:D06719], Saussurea root [DR:D06795], Alpinia katsumadai seed [DR:D10767], Processed ginger [DR:D06702], Magnolia bark [DR:D06720], Fennel [DR:D06683], Corydalis tuber [DR:D06686], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Poria sclerotium [DR:D06783]
EFFICACY    Analgesic, Anti-emetic, Stomachic
DBLINKS     PubChem: 135626758
///
ENTRY       D10039            Formula   Drug
NAME        Kogikujiogan
COMPONENT   Rehmannia root [DR:D06736], Cornus fruit [DR:D06732], Dioscorea rhizome [DR:D06735], Alisma rhizome [DR:D06759], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Lycium fruit [DR:D06709], Chrysanthemum flower [DR:D06704]
EFFICACY    Antidysuria, Antiedemic, Antipyretic, Antivertigo, Diuretic
DBLINKS     PubChem: 135626759
///
ENTRY       D10040            Formula   Drug
NAME        Saikosokanto
COMPONENT   Bupleurum root [DR:D06727], Peony root [DR:D06739], Immature orange [DR:D06706], Glycyrrhiza [DR:D04365], Cyperus rhizome [DR:D06719], Cnidium rhizome [DR:D06748], Citrus immature fruit and fruit peel [DR:D10235]
EFFICACY    Analgesic
DBLINKS     PubChem: 135626760
///
ENTRY       D10041            Formula   Drug
NAME        Saisoin
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Ginseng [DR:D06772], Jujube [DR:D06758], Cyperus rhizome [DR:D06719], Perilla herb [DR:D06755], Glycyrrhiza [DR:D04365], Citrus unshiu peel [DR:D06764], Ginger [DR:D06744]
EFFICACY    Sedative
DBLINKS     PubChem: 135626761
///
ENTRY       D10042            Formula   Drug
NAME        Takushato
COMPONENT   Alisma rhizome [DR:D06759], Atractylodes rhizome [DR:D06780]
EFFICACY    Antivertigo
DBLINKS     PubChem: 135626762
///
ENTRY       D10043            Formula   Drug
NAME        Chikuyosekkoto
COMPONENT   (Lophatherum gracile herb [DR:D09486] | Phyllostachys leaf [DR:D10768]), Gypsum [DR:D01728], Pinellia tuber [DR:D06778], Ophiopogon tuber [DR:D06775], Ginseng [DR:D06772], Glycyrrhiza [DR:D04365], Brown rice [DR:D06900]
EFFICACY    Antipyretic, Antitussive, Expectorant
DBLINKS     PubChem: 135626763
///
ENTRY       D10044            Formula   Drug
NAME        Jizusoippokyodaio
COMPONENT   Forsythia fruit [DR:D04674], Atractylodes lancea rhizome [DR:D06752], Cnidium rhizome [DR:D06748], Saposhnikovia root [DR:D06787], Lonicera leaf and stem [DR:D06773], Schizonepeta spike [DR:D06711], Glycyrrhiza [DR:D04365], Safflower [DR:D06717]
EFFICACY    Antidiarrheal, Anti-inflammatory
DBLINKS     PubChem: 135626764
///
ENTRY       D10045            Formula   Drug
NAME        Chibakujiogan
COMPONENT   Rehmannia root [DR:D06736], Cornus fruit [DR:D06732], Dioscorea rhizome [DR:D06735], Alisma rhizome [DR:D06759], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Anemarrhena rhizome [DR:D06761], Phellodendron bark [DR:D06689]
EFFICACY    Antidysuria, Antiedemic, Diuretic
DBLINKS     PubChem: 135626765
///
ENTRY       D10046            Formula   Drug
NAME        Teikiin
COMPONENT   Prunus salicina root [DR:D10786], Glycyrrhiza [DR:D04365], Poria sclerotium [DR:D06783], Oyster shell [DR:D06790], Cinnamon bark [DR:D06712], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Evodia fruit [DR:D00173]
EFFICACY    Antipyretic, Sedative
DBLINKS     PubChem: 135626766
///
ENTRY       D10047            Formula   Drug
NAME        Tokishakuyakusankaogichoto
COMPONENT   Japanese angelica root [DR:D06768], Alisma rhizome [DR:D06759], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Poria sclerotium [DR:D06783], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Astragalus root [DR:D06687], Uncaria hook [DR:D06762]
EFFICACY    Analgesic, Antihypertensive, Blood replenishment
DBLINKS     PubChem: 135626767
///
ENTRY       D10048            Formula   Drug
NAME        Tokishakuyakusankaninjin
COMPONENT   Japanese angelica root [DR:D06768], Alisma rhizome [DR:D06759], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Poria sclerotium [DR:D06783], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Ginseng [DR:D06772]
EFFICACY    Analgesic, Antiedemic, Blood replenishment, Emmenagogue
DBLINKS     PubChem: 135626768
///
ENTRY       D10049            Formula   Drug
NAME        Hachigesan
COMPONENT   Pinellia tuber [DR:D06778], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Magnolia bark [DR:D06720], Ginseng [DR:D06772], Pogostemon herb [DR:D09125], Atractylodes rhizome [DR:D06780], Ginger [DR:D06744]
EFFICACY    Antidiarrheal, Anti-emetic, Antipyretic, Stomachic
DBLINKS     PubChem: 135626769
///
ENTRY       D10050            Formula   Drug
NAME        Mibakujiogan
COMPONENT   Rehmannia root [DR:D06736], Cornus fruit [DR:D06732], Dioscorea rhizome [DR:D06735], Alisma rhizome [DR:D06759], Poria sclerotium [DR:D06783], Moutan bark [DR:D06788], Ophiopogon tuber [DR:D06775], Schisandra fruit [DR:D06724]
EFFICACY    Analgesic, Antidysuria, Antiedemic, Antitussive, Diuretic
DBLINKS     PubChem: 135626770
///
ENTRY       D10051            Formula   Drug
NAME        Meiroin
COMPONENT   Poria sclerotium [DR:D06783], Asiasarum root [DR:D06728], Cinnamon bark [DR:D06712], Coptis rhizome [DR:D00092], Atractylodes rhizome [DR:D06780], Glycyrrhiza [DR:D04365], Plantago seed [DR:D05525]
EFFICACY    Anti-inflammatory (ophthalmic)
DBLINKS     PubChem: 135626771
///
ENTRY       D10052            Formula   Drug
NAME        Yokukansankashakuyakuoren
COMPONENT   Japanese angelica root [DR:D06768], Uncaria hook [DR:D06762], Cnidium rhizome [DR:D06748], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Poria sclerotium [DR:D06783], Bupleurum root [DR:D06727], Glycyrrhiza [DR:D04365], Peony root [DR:D06739], Coptis rhizome [DR:D00092]
EFFICACY    Emmenagogue, Sedative-hypnotic
DBLINKS     PubChem: 135626772
///
ENTRY       D10053            Formula   Drug
NAME        Renjuin
COMPONENT   Japanese angelica root [DR:D06768], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Cnidium rhizome [DR:D06748], Glycyrrhiza [DR:D04365], Peony root [DR:D06739], Rehmannia root [DR:D06736], Poria sclerotium [DR:D06783], Cinnamon bark [DR:D06712]
EFFICACY    Blood replenishment
DBLINKS     PubChem: 135626773
///
ENTRY       D10054            Formula   Drug
NAME        Anchusankabukuryo
COMPONENT   Cinnamon bark [DR:D06712], Corydalis tuber [DR:D06686], Oyster shell [DR:D06790], Fennel [DR:D06683], Amomum seed [DR:D06743], Glycyrrhiza [DR:D04365], Alpinia offcinarum rhizome [DR:D06801], Poria sclerotium [DR:D06783]
EFFICACY    Anti-inflammatory, Stomachic
DBLINKS     PubChem: 135626774
///
ENTRY       D10055                      Drug
NAME        Remogliflozin etabonate (USAN/INN)
FORMULA     C26H38N2O9
EXACT_MASS  522.2577
MOL_WEIGHT  522.5879
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
            Treatment of type 2 diabetes
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
INTERACTION  
DBLINKS     CAS: 442201-24-3
            PubChem: 135626775
            ChEBI: 177541
            LigandBox: D10055
ATOM        37
            1   C1y C    15.8200  -24.7100
            2   C1y C    15.8200  -26.1100
            3   C1y C    17.0100  -26.8100
            4   C1y C    18.2700  -26.1100
            5   O2x O    18.2700  -24.7100
            6   C1y C    17.0100  -24.0100
            7   C1b C    17.0100  -22.6100
            8   O1a O    14.6300  -26.8100
            9   O2a O    19.4600  -26.8100
            10  O7a O    15.8200  -21.9100
            11  O1a O    14.6300  -24.0100
            12  O1a O    17.0100  -28.2100
            13  C7a C    15.8200  -20.5100
            14  O6a O    17.0100  -19.8100
            15  O7a O    14.6300  -19.8100
            16  C8y C    20.6500  -26.1100
            17  C8y C    21.7700  -26.9500
            18  C8y C    22.8900  -26.1800
            19  N4y N    22.4700  -24.8500
            20  N5x N    21.1400  -24.8500
            21  C1b C    13.4400  -20.5100
            22  C1a C    12.2500  -19.8100
            23  C1b C    21.7700  -28.3500
            24  C8y C    22.9600  -29.1200
            25  C8x C    22.9600  -30.5200
            26  C8x C    24.1500  -31.2200
            27  C8y C    25.3400  -30.5900
            28  C8x C    25.3400  -29.1200
            29  C8x C    24.2200  -28.4200
            30  O2a O    26.6000  -31.2900
            31  C1c C    27.7900  -30.5200
            32  C1a C    28.9800  -31.2200
            33  C1a C    27.7900  -29.1200
            34  C1a C    24.0800  -26.8800
            35  C1c C    23.6600  -24.1500
            36  C1a C    24.8500  -24.8500
            37  C1a C    23.6600  -22.7500
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     2   8 1 #Up
            9     4   9 1 #Up
            10    7  10 1
            11    1  11 1 #Down
            12    3  12 1 #Down
            13   10  13 1
            14   13  14 2
            15   13  15 1
            16    9  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   16  20 2
            22   15  21 1
            23   21  22 1
            24   17  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1
            36   18  34 1
            37   19  35 1
            38   35  36 1
            39   35  37 1
///
ENTRY       D10056                      Drug
NAME        Robatumumab (USAN/INN)
FORMULA     C6418H9960N1732O1992S42
EXACT_MASS  144511.9584
MOL_WEIGHT  144600.8942
SEQUENCE    (Heavy chain)
            EVQLVQSGGG LVKPGGSLRL SCAASGFTFS SFAMHWVRQA PGKGLEWISV IDTRGATYYA
            DSVKGRFTIS RDNAKNSLYL QMNSLRAEDT AVYYCARLGN FYYGMDVWGQ GTTVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPGT LSVSPGERAT LSCRASQSIG SSLHWYQQKP GQAPRLLIKY ASQSLSGIPD
            RFSGSGSGTD FTLTISRLEP EDFAVYYCHQ SSRLPHTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'95, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Insulin-like growth factor 1 receptor antibody
COMMENT     Monoclonal antibody
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
DBLINKS     CAS: 934235-44-6
            PubChem: 135626776
///
ENTRY       D10057                      Drug
NAME        Azficel-T (USAN);
            Laviv (TN)
EFFICACY    Autologous fibroblast
COMMENT     Cellular therapy product
            Treatment of nasolabial fold wrinkes
DBLINKS     PubChem: 135626777
///
ENTRY       D10058                      Drug
NAME        Solanezumab (USAN/INN);
            Solanezumab (genetical recombination) (JAN)
FORMULA     C6396H9922N1712O1996S42
EXACT_MASS  143993.5792
MOL_WEIGHT  144082.2207
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS RYSMSWVRQA PGKGLELVAQ INSVGNSTYY
            PDTVKGRFTI SRDNAKNTLY LQMNSLRAED TAVYYCASGD YWGQGTLVTV SSASTKGPSV
            FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV
            VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ YNSTYRVVSV
            LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR DELTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC
            SVMHEALHNH YTQKSLSLSP G
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCRSSQSLI YSDGNAYLHW FLQKPGQSPR LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCSQSTHVP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H139-H195, H215-L219, H221-H'221, H224-H'224, H256-H316, H362-H420, H'22-H'96, H'139-H'195, H'215-L'219, H'256-H'316, H'362-H'420, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 955085-14-0
            PubChem: 135626778
///
ENTRY       D10059                      Drug
NAME        Anivamersen (USAN)
FORMULA     C157H208N56O103P14
EXACT_MASS  4958.9086
MOL_WEIGHT  4961.2775
SEQUENCE    cgcgguauag uccac
REMARK      Chemical structure group: DG02078
EFFICACY    Anticoagulation inhibitor
COMMENT     Antisense oligonucleotide
            Pegnivacogin [DR:D10150] control agent
            Reversal of pegnivacogin anticoagulation
DBLINKS     PubChem: 135626779
///
ENTRY       D10060                      Drug
NAME        Abexinostat (USAN)
FORMULA     C21H23N3O5
EXACT_MASS  397.1638
MOL_WEIGHT  397.4244
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
REMARK      Chemical structure group: DG01402
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
DBLINKS     CAS: 783355-60-2
            PubChem: 135626780
            LigandBox: D10060
ATOM        29
            1   C8y C    11.9700  -15.9600
            2   C5a C    13.1824  -16.6600
            3   N1b N    14.3779  -15.9696
            4   O5a O    13.1825  -18.0598
            5   C1b C    15.5653  -16.6551
            6   C1b C    16.7565  -15.9671
            7   O2a O    17.9460  -16.6538
            8   C8y C    19.1361  -15.9665
            9   C8x C    20.3262  -16.6535
            10  C8x C    21.5386  -15.9534
            11  C8y C    21.5385  -14.5534
            12  C8x C    20.3485  -13.8664
            13  C8x C    19.1361  -14.5665
            14  C5a C    22.7640  -13.8456
            15  N1b N    23.9721  -14.5429
            16  O5a O    22.7637  -12.4601
            17  O2x O    11.5442  -14.6263
            18  C8y C    10.1442  -14.6192
            19  C8y C     9.7048  -15.9484
            20  C8y C    10.8332  -16.7771
            21  C1b C    10.8256  -18.1998
            22  N1c N     9.6279  -18.8830
            23  C1a C     8.4505  -18.1950
            24  C1a C     9.6902  -20.2994
            25  C8x C     9.2128  -13.5740
            26  C8x C     7.8419  -13.8580
            27  C8x C     7.4024  -15.1873
            28  C8x C     8.3339  -16.2325
            29  O1b O    25.1530  -13.8610
BOND        31
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17    1  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21    1  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   18  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   19  28 1
            31   15  29 1
///
ENTRY       D10061                      Drug
NAME        Brodalumab (USAN);
            Brodalumab (genetical recombination) (JAN);
            Siliq (TN)
FORMULA     C6372H9840N1712O1988S52
EXACT_MASS  143814.699
MOL_WEIGHT  143903.9676
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC12
            Product: D10061<JP/US>
EFFICACY    Antipsoriatic, Anti-IL-17A receptor antibody
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     Monoclonal antibody
TARGET      IL17RA (CD217) [HSA:23765] [KO:K05164]
INTERACTION  
DBLINKS     CAS: 1174395-19-7
            PubChem: 135626781
///
ENTRY       D10062                      Drug
NAME        Cabozantinib (USAN);
            Cabometyx (TN);
            Cometriq (TN)
FORMULA     C28H24FN3O5
EXACT_MASS  501.17
MOL_WEIGHT  501.5057
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      ATC code: L01EX07
            Chemical structure group: DG01670
            Product (DG01670): D10095<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of medullary thyroid carcinoma
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            MET [HSA:4233] [KO:K05099]
            AXL [HSA:558] [KO:K05115]
INTERACTION  
DBLINKS     CAS: 849217-68-1
            PubChem: 135626782
            ChEBI: 72317
            LigandBox: D10062
ATOM        37
            1   C8y C    16.3800  -12.0400
            2   C8y C    16.3800  -13.4400
            3   C8y C    15.1900  -14.1400
            4   C8x C    13.9300  -13.4400
            5   C8x C    13.9300  -12.0400
            6   N5x N    15.1900  -11.3400
            7   C8x C    17.5700  -11.3400
            8   C8y C    18.8300  -12.0400
            9   C8y C    18.8300  -13.4400
            10  C8x C    17.5700  -14.1400
            11  O2a O    20.0200  -11.3400
            12  C1a C    21.2100  -12.0400
            13  O2a O    20.0200  -14.1400
            14  C1a C    21.2100  -13.4400
            15  O2a O    15.1900  -15.5400
            16  C8y C    16.4500  -16.2400
            17  C8x C    16.4500  -17.6400
            18  C8x C    17.6400  -18.3400
            19  C8y C    18.8300  -17.6400
            20  C8x C    18.8300  -16.1700
            21  C8x C    17.6400  -15.4700
            22  N1b N    20.0900  -18.2700
            23  C5a C    21.2800  -17.5700
            24  C1z C    22.5400  -18.2700
            25  O5a O    21.2800  -16.1700
            26  C5a C    23.7300  -17.5000
            27  N1b N    24.9200  -18.2000
            28  O5a O    23.7300  -16.1000
            29  C8y C    26.1100  -17.5000
            30  C8x C    27.3700  -18.2000
            31  C8x C    28.4900  -17.4300
            32  C8y C    28.4900  -16.0300
            33  C8x C    27.3000  -15.4000
            34  C8x C    26.1100  -16.1000
            35  X   F    29.7500  -15.4000
            36  C1x C    21.8400  -19.4600
            37  C1x C    23.2400  -19.4600
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   36  37 1
            40   37  24 1
            41   24  36 1
///
ENTRY       D10063                      Drug
NAME        Cenderitide (USAN)
FORMULA     C158H263N49O50S3
EXACT_MASS  3742.8706
MOL_WEIGHT  3745.2721
SEQUENCE    GLSKGCFGLK LDRIGSMSGL GCPSLRDPRP NAPSTSA
            (dislfide brige: 6-22)
  TYPE      Peptide
EFFICACY    Antihypertensive, Diuretic, Atrial natriuretic peptide receptor agonist
COMMENT     designer natriuretic peptide
            Treatment of acute, decompensated heart failure
TARGET      NPR [HSA:4881 4882] [KO:K12323 K12324]
DBLINKS     PubChem: 135626783
///
ENTRY       D10064                      Drug
NAME        Dabrafenib (USAN)
FORMULA     C23H20F3N5O2S2
EXACT_MASS  519.1011
MOL_WEIGHT  519.5624
CLASS       Antineoplastic
             DG03159  BRAF inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: L01EC02
            Chemical structure group: DG00721
            Product (DG00721): D10104<JP/US>
EFFICACY    Antineoplastic, BRAF kinase inhibitor
TARGET      BRAF [HSA:673] [KO:K04365]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
DBLINKS     CAS: 1195765-45-7
            PubChem: 135626784
            ChEBI: 75045
            PDB-CCD: P06
            LigandBox: D10064
ATOM        35
            1   C8y C    26.9500  -34.2300
            2   C8y C    26.9500  -35.6300
            3   C8x C    28.1624  -36.3300
            4   C8x C    29.3749  -35.6300
            5   C8x C    29.3749  -34.2300
            6   C8y C    28.1624  -33.5300
            7   X   F    28.1624  -32.1302
            8   X   F    25.7376  -36.3300
            9   S4a S    25.7376  -33.5300
            10  N1b N    24.5421  -34.2204
            11  C8y C    23.3547  -33.5349
            12  C8x C    23.3546  -32.1302
            13  C8x C    22.1421  -31.4303
            14  C8x C    20.9297  -32.1304
            15  C8y C    20.9298  -33.5351
            16  C8y C    22.1423  -34.2350
            17  X   F    22.1424  -35.6298
            18  C8y C    19.7198  -34.2339
            19  N5x N    18.5913  -33.4297
            20  C8y C    17.4817  -34.2554
            21  S2x S    17.9241  -35.5658
            22  C8y C    19.3071  -35.5500
            23  C8y C    20.1516  -36.6862
            24  C8x C    19.4315  -37.8755
            25  C8x C    20.1072  -39.1017
            26  N5x N    21.5069  -39.1296
            27  C8y C    22.2263  -37.9391
            28  N5x N    21.5506  -36.7130
            29  C1d C    16.1552  -33.8409
            30  C1a C    15.1487  -34.7675
            31  C1a C    15.8425  -32.4488
            32  C1a C    14.8029  -33.4785
            33  N1a N    23.6597  -37.9677
            34  O3c O    24.7477  -32.5401
            35  O3c O    26.7275  -32.5401
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   16  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   20  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   27  33 1
            37    9  34 2
            38    9  35 2
///
ENTRY       D10065                      Drug
NAME        Daclatasvir (USAN)
FORMULA     C40H50N8O6
EXACT_MASS  738.3853
MOL_WEIGHT  738.875
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
             DG02887  UGT1A1 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: J05AP07
            Chemical structure group: DG01669
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS5A [KO:K22275]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Enzyme inhibition: UGT1A1 [HSA:54658]
DBLINKS     PubChem: 135626785
            ChEBI: 82977
            LigandBox: D10065
ATOM        54
            1   C8x C    19.8800  -21.7700
            2   C8y C    19.8800  -23.1700
            3   C8x C    21.0700  -23.8700
            4   C8x C    22.3300  -23.1700
            5   C8y C    22.3300  -21.7700
            6   C8x C    21.0700  -21.0700
            7   C8y C    23.5200  -21.0700
            8   C8x C    24.7100  -21.7700
            9   C8x C    25.9700  -21.0700
            10  C8y C    25.9700  -19.6700
            11  C8x C    24.7800  -18.9700
            12  C8x C    23.5200  -19.6700
            13  C8y C    18.6900  -23.8700
            14  C8x C    17.3600  -23.4500
            15  N5x N    16.5200  -24.5700
            16  C8y C    17.3600  -25.6900
            17  N4x N    18.6900  -25.2700
            18  C8y C    27.1600  -18.9700
            19  C8x C    28.4900  -19.3900
            20  N5x N    29.3300  -18.2000
            21  C8y C    28.4900  -17.0800
            22  N4x N    27.1600  -17.5700
            23  C1y C    28.9100  -15.7500
            24  N1y N    30.2400  -15.3300
            25  C1x C    30.2400  -13.9300
            26  C1x C    28.9100  -13.5100
            27  C1x C    28.0700  -14.6300
            28  C5a C    31.4300  -16.0300
            29  O5a O    32.6200  -15.3300
            30  C1c C    31.4300  -17.4300
            31  N1b N    30.2400  -18.1300
            32  C1c C    32.6200  -18.1300
            33  C7a C    30.2400  -19.5300
            34  O7a O    29.0500  -20.2300
            35  O6a O    31.4300  -20.2300
            36  C1a C    29.0500  -21.6300
            37  C1a C    33.8100  -17.4300
            38  C1a C    32.6200  -19.5300
            39  C1y C    16.9400  -27.0200
            40  N1y N    15.6100  -27.4400
            41  C1x C    15.6100  -28.8400
            42  C1x C    16.9400  -29.2600
            43  C1x C    17.7800  -28.1400
            44  C5a C    14.4200  -26.7400
            45  O5a O    13.2300  -27.4400
            46  C1c C    14.4200  -25.3400
            47  C1c C    13.2076  -24.6400
            48  N1b N    15.6324  -24.6400
            49  C7a C    15.6324  -23.2400
            50  O7a O    16.8279  -22.5496
            51  O6a O    14.4033  -22.5302
            52  C1a C    16.8279  -21.1496
            53  C1a C    12.0121  -25.3304
            54  C1a C    13.2075  -23.2402
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   10  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 1
            26   23  21 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   24  28 1
            33   28  29 2
            34   28  30 1
            35   30  31 1
            36   30  32 1 #Down
            37   31  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 1
            41   32  37 1
            42   32  38 1
            43   39  16 1 #Down
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   39  43 1
            49   44  40 1
            50   44  45 2
            51   44  46 1
            52   46  47 1 #Down
            53   46  48 1
            54   48  49 1
            55   49  50 1
            56   49  51 2
            57   50  52 1
            58   47  53 1
            59   47  54 1
///
ENTRY       D10066                      Drug
NAME        Dolutegravir (USAN);
            Tivicay (TN)
FORMULA     C20H19F2N3O5
EXACT_MASS  419.1293
MOL_WEIGHT  419.3788
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
             DG02864  SLC47A1 inhibitor
REMARK      ATC code: J05AJ03
            Chemical structure group: DG00667
            Product (DG00667): D10113<JP/US>
            Product (mixture): D10600<JP/US> D11522<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
COMMENT     Treatment of HIV infection
TARGET      HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]; CYP3A4 [HSA:1576]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244]
DBLINKS     CAS: 1051375-16-6
            PubChem: 135626786
            ChEBI: 76010
            PDB-CCD: DLU
            LigandBox: D10066
ATOM        30
            1   C8y C    17.0100  -20.8600
            2   N4y N    17.0100  -19.4600
            3   C8x C    18.2000  -18.7600
            4   C8y C    19.4600  -19.4600
            5   C8y C    19.4600  -20.8600
            6   C8y C    18.2000  -21.5600
            7   C5x C    15.8200  -21.5600
            8   N1y N    14.5600  -20.8600
            9   C1y C    14.5600  -19.4600
            10  C1x C    15.8200  -18.7600
            11  C1y C    13.3700  -21.5600
            12  C1x C    12.1800  -20.8600
            13  C1x C    12.1800  -19.4600
            14  O2x O    13.3700  -18.7600
            15  O5x O    15.8200  -22.9600
            16  O1a O    18.2000  -22.9600
            17  O5x O    20.6500  -21.5600
            18  C5a C    20.6500  -18.7600
            19  N1b N    21.8400  -19.4600
            20  O5a O    20.6500  -17.3600
            21  C1b C    23.0300  -18.7600
            22  C8y C    24.2200  -19.4600
            23  C8x C    25.4100  -18.7600
            24  C8x C    26.6700  -19.4600
            25  C8y C    26.6700  -20.8600
            26  C8x C    25.4800  -21.5600
            27  C8y C    24.2200  -20.8600
            28  X   F    23.0300  -21.5600
            29  X   F    27.8600  -21.5600
            30  C1a C    14.5600  -22.2600
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    7  15 2
            18    6  16 1
            19    5  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   25  29 1
            33   11  30 1 #Down
///
ENTRY       D10068                      Drug
NAME        Encaleret (USAN)
FORMULA     C29H33ClFNO4
EXACT_MASS  513.2082
MOL_WEIGHT  514.028
EFFICACY    Osteoporosis agent
COMMENT     Treatment of osteoporosis
DBLINKS     CAS: 787583-71-5
            PubChem: 135626788
            LigandBox: D10068
ATOM        36
            1   C8y C     9.5900  -19.1100
            2   C8y C     9.5900  -20.5100
            3   C8x C    10.8024  -21.2100
            4   C8y C    12.0149  -20.5100
            5   C8x C    12.0149  -19.1100
            6   C8x C    10.8024  -18.4100
            7   X   F     8.3776  -21.2100
            8   X   Cl    8.3776  -18.4100
            9   C1b C    13.2460  -21.2210
            10  C1d C    14.4512  -20.5253
            11  N1b N    15.6335  -21.2081
            12  C1b C    16.8275  -20.5188
            13  C1c C    18.0154  -21.2048
            14  C1b C    19.2065  -20.5171
            15  O2a O    20.3959  -21.2039
            16  C1c C    21.5862  -20.5166
            17  C1a C    22.7761  -21.2037
            18  C8y C    21.5864  -19.1102
            19  C8y C    22.7791  -18.4216
            20  C8x C    22.7790  -17.0216
            21  C8x C    21.5665  -16.3217
            22  C8x C    20.3739  -17.0103
            23  C8x C    20.3739  -18.4103
            24  C8y C    23.9647  -19.1061
            25  C8x C    23.9647  -20.5098
            26  C8x C    25.1771  -21.2098
            27  C8y C    26.3896  -20.5097
            28  C8y C    26.3895  -19.1061
            29  C8x C    25.1771  -18.4061
            30  C1a C    27.6006  -18.4068
            31  C6a C    27.6025  -21.2100
            32  O6a O    28.7979  -20.5196
            33  O6a O    27.6026  -22.6098
            34  C1a C    15.1512  -19.3129
            35  C1a C    13.7512  -19.3129
            36  O1a O    18.0155  -22.6098
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1 #Up
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   19  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   28  30 1
            33   27  31 1
            34   31  32 1
            35   31  33 2
            36   10  34 1
            37   10  35 1
            38   13  36 1 #Down
///
ENTRY       D10069                      Drug
NAME        Fiboflapon (USAN)
FORMULA     C38H43N3O4S
EXACT_MASS  637.2974
MOL_WEIGHT  637.8307
REMARK      Chemical structure group: DG02039
EFFICACY    Anti-inflammatory, Leukotriene synthesis inhibitor
COMMENT     Treatment of asthma and COPD
TARGET      ALOX5AP [HSA:241] [KO:K20735]
DBLINKS     CAS: 936350-00-4
            PubChem: 135626789
            ChEBI: 177852
            LigandBox: D10069
ATOM        46
            1   C8y C    28.2100  -24.7100
            2   C8x C    28.2100  -26.1100
            3   C8x C    29.4000  -26.8100
            4   C8y C    30.6600  -26.1100
            5   C8y C    30.6600  -24.7100
            6   C8x C    29.4000  -24.0100
            7   N4y N    31.9900  -26.5300
            8   C8y C    32.7600  -25.4100
            9   C8y C    31.9900  -24.2900
            10  O2a O    27.0200  -24.0100
            11  C1b C    25.8300  -24.7100
            12  C8y C    24.6400  -24.0100
            13  C8x C    24.6400  -22.6100
            14  C8x C    23.3800  -21.9100
            15  C8y C    22.1900  -22.6100
            16  C8x C    22.1900  -24.0100
            17  N5x N    23.3800  -24.7100
            18  C1a C    21.0000  -21.9100
            19  C1b C    31.9900  -27.9300
            20  S2a S    31.9900  -22.8900
            21  C1b C    34.1600  -25.4100
            22  C8y C    33.2024  -28.6300
            23  C8x C    33.2024  -30.0298
            24  C8x C    34.4149  -30.7298
            25  C8y C    35.6273  -30.0298
            26  C8x C    35.6273  -28.6300
            27  C8x C    34.4149  -27.9300
            28  C8y C    36.8418  -30.7310
            29  C8x C    36.8418  -32.1298
            30  N5x N    38.0542  -32.8299
            31  C8y C    39.2667  -32.1299
            32  C8x C    39.2667  -30.7311
            33  C8x C    38.0543  -30.0311
            34  O2a O    40.4816  -32.8314
            35  C1b C    41.6783  -32.1403
            36  C1a C    42.8651  -32.8254
            37  C1d C    30.7776  -22.1900
            38  C1a C    29.5821  -22.8804
            39  C1a C    30.7775  -20.7902
            40  C1a C    29.5820  -21.4997
            41  C1d C    34.8600  -24.1976
            42  C6a C    36.2598  -24.1976
            43  C1a C    34.1696  -23.0021
            44  C1a C    35.5503  -23.0020
            45  O6a O    36.9503  -23.0020
            46  O6a O    36.9696  -25.4268
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    7  19 1
            22    9  20 1
            23    8  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   34  35 1
            40   35  36 1
            41   20  37 1
            42   37  38 1
            43   37  39 1
            44   37  40 1
            45   21  41 1
            46   41  42 1
            47   41  43 1
            48   41  44 1
            49   42  45 1
            50   42  46 2
///
ENTRY       D10070                      Drug
NAME        Iofolastat I 123 (USAN);
            Trofex (TN)
FORMULA     C19H26IN3O7
EXACT_MASS  531.0827
MOL_WEIGHT  535.3301
EFFICACY    Diagnostic
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     CAS: 949575-24-0
            PubChem: 135626790
            LigandBox: D10070
ATOM        30
            1   C8x C     9.8700  -19.3200
            2   C8y C     9.8700  -20.7200
            3   C8x C    11.0824  -21.4200
            4   C8x C    12.2949  -20.7200
            5   C8y C    12.2949  -19.3200
            6   C8x C    11.0824  -18.6200
            7   X   I     8.6576  -21.4200
            8   C1b C    13.5260  -18.6090
            9   N1b N    14.7312  -19.3047
            10  C1b C    15.9135  -18.6219
            11  C1b C    17.1075  -19.3112
            12  C1b C    18.2954  -18.6252
            13  C1b C    19.4865  -19.3129
            14  C1c C    20.6759  -18.6261
            15  N1b N    21.8662  -19.3134
            16  C6a C    20.6760  -17.2202
            17  C5a C    23.0561  -18.6263
            18  O6a O    21.8689  -16.5314
            19  O6a O    19.4441  -16.5088
            20  N1b N    24.2462  -19.3135
            21  O5a O    23.0561  -17.2202
            22  C1c C    25.4361  -18.6264
            23  C1b C    26.6262  -19.3135
            24  C6a C    25.4362  -17.2202
            25  O6a O    26.6290  -16.5314
            26  O6a O    24.2041  -16.5087
            27  C1b C    27.8161  -18.6264
            28  C6a C    29.0062  -19.3135
            29  O6a O    30.1961  -18.6264
            30  O6a O    29.0063  -20.7198
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1 #Up
            17   15  17 1
            18   16  18 2
            19   16  19 1
            20   17  20 1
            21   17  21 2
            22   20  22 1
            23   22  23 1
            24   22  24 1 #Down
            25   24  25 2
            26   24  26 1
            27   23  27 1
            28   27  28 1
            29   28  29 1
            30   28  30 2
///
ENTRY       D10071                      Drug
NAME        Ixekizumab (USAN);
            Ixekizumab (genetical recombination) (JAN);
            Taltz (TN)
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYSFT DYHIHWVRQA PGQGLEWMGV INPMYGTTDY
            NQRFKGRVTI TADESTSTAY MELSSLRSED TAVYYCARYD YFTGTGVYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTKTY TCNVDHKPSN TKVDKRVESK YGPPCPPCPA PEFLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQKSL SLSLG
            (B chain)
            DIVMTQTPLS LSVTPGQPAS ISCRSSRSLV HSRGNTYLHW YLQKPGQSPQ LLIYKVSNRF
            IGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCSQSTHLP FTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: A22-A96, A133-B219, A146-A202, A225-A'225, A228-A'228, A260-A320, A366-A424, A'22-A'96, A'133-B'219, A'146-A'202, A'260-A'320, A'366-A'424, B23-B'93, B139-B199, B'23-B'93, B'139-B'199)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC13
            Product: D10071<JP/US>
EFFICACY    Antipsoriatic, Anti-IL-17A antibody
  DISEASE   Plaque psoriasis [DS:H01656]
            Psoriatic arthritis [DS:H01656]
COMMENT     Monoclonal antibody
            Treatment of autoimmune diseases
TARGET      IL17A [HSA:3605] [KO:K05489]
INTERACTION  
DBLINKS     CAS: 1143503-69-8
            PubChem: 135626791
///
ENTRY       D10072                      Drug
NAME        Levomilnacipran (USAN/INN)
FORMULA     C15H22N2O
EXACT_MASS  246.1732
MOL_WEIGHT  246.348
REMARK      ATC code: N06AX28
            Chemical structure group: DG01387
            Product (DG01387): D10133<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     selective serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 96847-55-1
            PubChem: 135626792
            LigandBox: D10072
ATOM        18
            1   C8x C    20.8366  -18.9487
            2   C8x C    20.8366  -20.3472
            3   C8x C    22.0253  -21.0464
            4   C8y C    23.2839  -20.3472
            5   C8x C    23.2839  -18.9487
            6   C8x C    22.0253  -18.2495
            7   C5a C    24.6823  -20.3472
            8   C1x C    23.2839  -22.7944
            9   C1y C    24.6823  -22.7944
            10  C1z C    23.9831  -21.5358
            11  C1b C    25.3815  -23.9831
            12  O5a O    24.6823  -18.9487
            13  N1c N    26.0807  -20.3472
            14  C1b C    26.7799  -19.1585
            15  C1b C    26.7799  -21.5358
            16  C1a C    28.1784  -21.5358
            17  C1a C    28.1784  -19.1585
            18  N1a N    26.7799  -23.9831
BOND        19
            1     8  10 1
            2    10   9 1
            3     3   4 2
            4     9  11 1 #Down
            5    10   4 1 #Up
            6    10   7 1 #Down
            7     4   5 1
            8     7  12 2
            9     5   6 2
            10    7  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14   15  16 1
            15    1   2 2
            16   14  17 1
            17    2   3 1
            18   11  18 1
            19    8   9 1
///
ENTRY       D10073                      Drug
NAME        Lexibulin (USAN)
FORMULA     C24H30N6O2
EXACT_MASS  434.243
MOL_WEIGHT  434.534
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 917111-44-5
            PubChem: 135626793
            PDB-CCD: LXL
            LigandBox: D10073
ATOM        32
            1   N5x N    20.7900  -29.6100
            2   C8y C    20.7900  -31.0100
            3   N5x N    22.0024  -31.7100
            4   C8x C    23.2149  -31.0100
            5   C8y C    23.2149  -29.6100
            6   C8y C    22.0024  -28.9100
            7   C8y C    19.5776  -31.7100
            8   C8x C    18.3821  -31.0196
            9   C8x C    17.1696  -31.7195
            10  C8y C    17.1694  -33.1195
            11  C8y C    18.3649  -33.8099
            12  C8x C    19.5774  -33.1100
            13  N1b N    15.9466  -33.8254
            14  C5a C    14.7377  -33.1274
            15  N1b N    13.5570  -33.8090
            16  C1b C    12.3624  -33.1191
            17  O5a O    14.7373  -31.7104
            18  C1a C    11.1746  -33.8048
            19  C1a C    24.4460  -28.8990
            20  N1b N    22.0024  -27.5102
            21  C1c C    23.1980  -26.8198
            22  C1b C    24.3852  -27.5052
            23  C8y C    23.1982  -25.4103
            24  C8x C    24.3895  -24.7224
            25  C8x C    24.3894  -23.3224
            26  C8x C    23.1769  -22.6225
            27  N5x N    21.9856  -23.3104
            28  C8x C    21.9857  -24.7104
            29  C1b C    25.5766  -26.8172
            30  C1a C    26.7659  -27.5039
            31  O2a O    18.3647  -35.2098
            32  C1a C    17.1337  -35.9205
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
            19   16  18 1
            20    5  19 1
            21    6  20 1
            22   20  21 1
            23   21  22 1 #Down
            24   21  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   22  29 1
            32   29  30 1
            33   11  31 1
            34   31  32 1
///
ENTRY       D10074                      Drug
NAME        Narnatumab (USAN)
FORMULA     C6454H10026N1754O2020S44
EXACT_MASS  145830.3442
MOL_WEIGHT  145920.064
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYLMTWVRQA PGKGLEWVAN IKQDGSEKYY
            VDSVKGRFTI SRDNAKNSLN LQMNSLRAED TAVYYCTRDG YSSGRHYGMD VWGQGTTVIV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE
            PQVYTLPPSR EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF
            LYSKLTVDKS RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS RYLAWYQQKP GQAPRLLIYDASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPRTFGQGTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKVDNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQGLSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L134-L'19)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      RON [HSA:4486] [KO:K05100]
DBLINKS     PubChem: 135626794
///
ENTRY       D10075                      Drug
NAME        Navarixin (USAN);
            Navarixin hydrate
FORMULA     C21H23N3O5. H2O
EXACT_MASS  415.1743
MOL_WEIGHT  415.4397
EFFICACY    Antiasthmatic, Anti-inflammatory, Chemokine (C-X-X motif) receptor antagonist
COMMENT     Treatment of asthma and COPD
TARGET      CXCR2 (IL8RB, CD182) [HSA:3579] [KO:K05050]
            CXCR1 (IL8RA, CD181) [HSA:3577] [KO:K04175]
DBLINKS     PubChem: 135626795
            LigandBox: D10075
ATOM        30
            1   C8x C    11.5500  -14.9100
            2   C8y C    11.5500  -16.3100
            3   C8y C    12.7400  -17.0100
            4   C8y C    14.0000  -16.3100
            5   C8x C    14.0000  -14.9100
            6   C8x C    12.7400  -14.2100
            7   C5a C    10.2900  -17.0100
            8   N1c N     9.1000  -16.3100
            9   O5a O    10.2900  -18.4100
            10  C1a C     7.9100  -17.0100
            11  C1a C     9.1000  -14.9100
            12  O1a O    12.7400  -18.4100
            13  N1b N    15.1900  -17.0100
            14  C2y C    16.3800  -16.3100
            15  C2y C    17.7800  -16.3100
            16  C5x C    17.7800  -14.9800
            17  C5x C    16.3800  -14.9800
            18  N1b N    18.9700  -17.0100
            19  C1c C    20.1600  -16.3100
            20  O5x O    18.7600  -14.0000
            21  O5x O    15.4000  -14.0000
            22  C8y C    21.3500  -17.0100
            23  C1b C    20.1600  -14.9100
            24  C1a C    21.3500  -14.2100
            25  C8x C    21.7700  -18.3400
            26  C8x C    23.2400  -18.3400
            27  C8y C    23.6600  -17.0100
            28  O2x O    22.5400  -16.1700
            29  C1a C    24.9900  -16.5900
            30  O0  O    25.8300  -13.9300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1
            12    3  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 1
            18   14  17 1
            19   15  18 1
            20   18  19 1
            21   16  20 2
            22   17  21 2
            23   19  22 1
            24   19  23 1 #Down
            25   23  24 1
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   22  28 1
            31   27  29 1
///
ENTRY       D10076                      Drug
NAME        Olcorolimus (USAN)
FORMULA     C51H81NO12
EXACT_MASS  899.5759
MOL_WEIGHT  900.1883
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
EFFICACY    Immunosuppressant, mTOR inhibitor
COMMENT     Rapamycin [CPD:C07909] analog
            Inhibition of smooth muscle cell proliferation
TARGET      MTOR [HSA:2475] [KO:K07203]
DBLINKS     PubChem: 135626796
            LigandBox: D10076
ATOM        64
            1   N1y N    18.4100  -16.0300
            2   C1y C    19.6000  -15.3300
            3   C5a C    18.4100  -17.4300
            4   C1x C    17.1500  -15.3300
            5   C7a C    20.7900  -16.0300
            6   C1x C    19.6000  -13.9300
            7   C5a C    17.1500  -18.1300
            8   O5a O    19.6000  -18.1300
            9   C1x C    17.1500  -13.9300
            10  O7a O    21.9800  -15.3300
            11  O6a O    20.7900  -17.1500
            12  C1x C    18.4100  -13.1600
            13  C1z C    17.1500  -19.5300
            14  O5a O    16.0300  -17.3600
            15  C1c C    23.2400  -16.0300
            16  O2x O    18.3400  -20.2300
            17  C1y C    15.9600  -20.2300
            18  O1a O    17.1500  -20.9300
            19  C1c C    24.4300  -15.3300
            20  C1b C    23.2400  -17.4300
            21  C1y C    18.3400  -21.6300
            22  C1x C    15.9600  -21.5600
            23  C1a C    14.7700  -19.4600
            24  C1b C    25.6900  -16.0300
            25  C1a C    24.4300  -13.9300
            26  C1b C    24.4300  -18.1300
            27  C1b C    19.5300  -22.3300
            28  C1x C    17.1500  -22.3300
            29  C1y C    26.8800  -15.3300
            30  C1c C    24.4300  -19.5300
            31  C1c C    19.5300  -23.6600
            32  C1x C    28.0700  -16.0300
            33  C1x C    26.8800  -13.9300
            34  C2b C    25.6900  -20.2300
            35  C1a C    23.2400  -20.2300
            36  C2c C    20.7200  -24.3600
            37  O2a O    18.3400  -24.3600
            38  C1y C    29.2600  -15.3300
            39  C1x C    28.0700  -13.2300
            40  C2c C    25.6900  -21.5600
            41  C2b C    20.7200  -25.7600
            42  C1a C    21.9800  -23.6600
            43  C1a C    18.3400  -25.7600
            44  C1y C    29.2600  -13.9300
            45  O2a O    30.5200  -16.0300
            46  C1c C    26.8800  -22.2600
            47  C1a C    24.4300  -22.2600
            48  C2b C    21.9100  -26.4600
            49  O1a O    30.5200  -13.1600
            50  C1c C    26.8800  -23.5900
            51  O1a O    28.0700  -21.5600
            52  C2b C    21.9100  -27.8600
            53  C5a C    28.0700  -24.2900
            54  O2a O    25.6200  -24.2900
            55  C2b C    23.1700  -28.5600
            56  C1c C    28.0700  -25.6900
            57  O5a O    29.2600  -23.5900
            58  C1a C    25.6200  -25.6900
            59  C2b C    24.3600  -27.8600
            60  C1b C    26.8800  -26.3900
            61  C1a C    29.2600  -26.3900
            62  C1c C    25.7600  -27.8600
            63  C1a C    26.1100  -29.1900
            64  C1a C    30.5200  -17.4300
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   21  16 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   30  35 1
            35   31  36 1
            36   31  37 1
            37   32  38 1
            38   33  39 1
            39   34  40 2
            40   36  41 2
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 1
            45   40  46 1
            46   40  47 1
            47   41  48 1
            48   44  49 1
            49   46  50 1
            50   46  51 1
            51   48  52 2
            52   50  53 1
            53   50  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   55  59 2
            59   56  60 1
            60   56  61 1
            61   59  62 1
            62   62  63 1
            63    9  12 1
            64   22  28 1
            65   39  44 1
            66   60  62 1
            67   45  64 1
///
ENTRY       D10077                      Drug
NAME        Pegadricase (USAN);
            Pegsiticase
FORMULA     C1541H2406N396O465S9
EXACT_MASS  34187.4283
MOL_WEIGHT  34208.5515
SEQUENCE    MSTTLSSSTY GKDNVKFLKV KKDPQNPKKQ EVMEATVTCL LEGGFDTSYT EADNSSIVPT
            DTVKNTILVL AKTTEIWPIE RFAAKLATHF VEKYSHVSGV SVKIVQDRWV KYAVDGKPHD
            HSFIHEGGEK RITDLYYKRS GDYKLSSAIK DLTVLKSTGS MFYGYNKCDF TTLQPTTDRI
            LSTDVDATWV WDNKKIGTVY DIAKAADKGI FDNVYNQARE ITLTTFALEN SPSVQATMFN
            MATQILEKAC SVYSVSYALP NKHYFLIDLK WKGLENDNEL FYPSPHPNGL IKCTVVRKEK
            TKL
  TYPE      Peptide
SOURCE      Pichia jadinii [TAX:4903]
EFFICACY    Antihyperuricemic
COMMENT     urate oxidase [KO:K00365] [EC:1.7.3.3]
            Treatment of hyperuricemia
DBLINKS     CAS: 1040753-26-1
            PubChem: 135626797
///
ENTRY       D10078                      Drug
NAME        Peginterferon lambda-1a (USAN)
FORMULA     C875H1408N254O251S5(C2H4O)n
SEQUENCE    *MKPTTTGKGC HIGRFKSLSP QELASFKKAR DALEESLKLK NWSCSSPVFP GNWDLRLLQV
            RERPVALEAE LALTLKVLEA AAGPALEDVL DQPLHTLHHI LSQLQACIQP QPTAGPRPRG
            RLHHWLHRLQ EAPKKESAGC LEASVTFNLF RLLTRDLKYV ADGNLSLRTS THPEST
            (*M=modified residue)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
EFFICACY    Antiviral, Biological response modifier
COMMENT     Treatment of chronic hepatitis C infection
TARGET      IFNLR1 [HSA:163702] [KO:K05140]
INTERACTION  
DBLINKS     PubChem: 135626798
ATOM        17
            1   O2a O     9.2400  -17.5000
            2   C1b C    10.4524  -18.2000
            3   C1a C     7.5376  -18.3400
            4   C1b C    11.6479  -17.5096
            5   O2a O    12.8353  -18.1951
            6   C1b C    14.0265  -17.5071
            7   C1b C    15.2160  -18.1938
            8   C1b C    16.4061  -17.5065
            9   N1b N    17.5962  -18.1935
            10  C1c C    18.7860  -17.5063
            11  C4a C    19.9762  -18.1934
            12  Z   *    21.1660  -17.5062
            13  O4a O    19.9765  -19.5997
            14  C1b C    18.7860  -16.1002
            15  C1b C    17.5541  -15.3888
            16  S2a S    16.3488  -16.0846
            17  C1a C    15.1665  -15.4018
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
BRACKET     1     8.6100  -19.5300    8.6100  -16.3100
            1    11.7600  -16.3100   11.7600  -19.5300
            1  n
  ORIGINAL  1    1   2   4
  REPEAT    1 
///
ENTRY       D10079                      Drug
NAME        Rucaparib (USAN/INN)
FORMULA     C19H18FN3O
EXACT_MASS  323.1434
MOL_WEIGHT  323.3641
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK03
            Chemical structure group: DG01864
            Product (DG01864): D10982<US>
EFFICACY    Antineoplastic, PARP inhibitor
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
            PARP3 [HSA:10039] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 283173-50-2
            PubChem: 135626799
            ChEBI: 134689
            PDB-CCD: RPB
            LigandBox: D10079
ATOM        24
            1   C8y C    16.3800  -18.2000
            2   C8x C    16.3800  -19.6000
            3   C8y C    17.5700  -20.3000
            4   C8y C    18.8300  -19.6000
            5   C8y C    18.8300  -18.2000
            6   C8x C    17.5700  -17.5000
            7   C8y C    20.1600  -20.0200
            8   C8y C    20.9300  -18.9000
            9   N4x N    20.1600  -17.7800
            10  C8y C    22.3300  -18.9000
            11  C8x C    23.0300  -20.0900
            12  C8x C    24.4300  -20.0900
            13  C8y C    25.1300  -18.9000
            14  C8x C    24.4300  -17.7100
            15  C8x C    23.0300  -17.7100
            16  C1b C    26.5300  -18.9000
            17  N1b N    27.2300  -20.0900
            18  C1a C    28.6300  -20.0900
            19  X   F    15.1900  -17.5000
            20  C1x C    20.7900  -21.2800
            21  C5x C    17.5700  -21.9100
            22  C1x C    20.1600  -22.5400
            23  N1x N    18.8300  -22.8200
            24  O5x O    16.3235  -22.5474
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21    1  19 1
            22    7  20 1
            23   20  22 1
            24   21  23 1
            25   22  23 1
            26   21   3 1
            27   21  24 2
///
ENTRY       D10080                      Drug
NAME        Sirukumab (USAN);
            Sirukumab (genetical recombination) (JAN)
FORMULA     C6450H9926N1690O1998S46
EXACT_MASS  144497.421
MOL_WEIGHT  144586.9416
SEQUENCE    (A chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS PFAMSWVRQA PGKGLEWVAK ISPGGSWTYY
            SDTVTGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARQL WGYYALDIWG QGTTVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (B chain)
            EIVLTQSPAT LSLSPGERAT LSCSASISVS YMYWYQQKPG QAPRLLIYDM SNLASGIPAR
            FSGSGSGTDF TLTISSLEPE DFAVYYCMQW SGYPYTFGGG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: A22-A96, A146-A202, A222-B213, A228-A'228, A231-A'231, A263-A323, A369-A427, A'22-A'96, A'146-A'202, A'222-B'213, A'263-A'323, A'369-A'427, B23-B87, B133-B193, B'23-B'87, B'13-B'193)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC15
EFFICACY    Antirheumatic, Anti-IL-6 antibody
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis
TARGET      IL6 [HSA:3569] [KO:K05405]
INTERACTION  
DBLINKS     CAS: 1194585-53-9
            PubChem: 135626800
///
ENTRY       D10081                      Drug
NAME        Simeprevir (JAN/USAN)
FORMULA     C38H47N5O7S2
EXACT_MASS  749.2917
MOL_WEIGHT  749.9391
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
REMARK      ATC code: J05AP05
            Chemical structure group: DG01246
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Macrocyclic antivirus
            Direct-acting antiviral (DAA)
            Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
DBLINKS     CAS: 923604-59-5
            PubChem: 135626801
            LigandBox: D10081
ATOM        52
            1   C1x C    22.5487  -11.1349
            2   C1x C    21.1482   -9.9445
            3   C1x C    19.8879  -11.1349
            4   C1x C    18.4874  -11.1349
            5   N1y N    17.7872  -12.3253
            6   C5x C    18.4874  -13.5156
            7   O5x O    19.8879  -13.5156
            8   C1y C    24.1592  -13.7957
            9   C2x C    24.6493  -12.3253
            10  C2x C    23.9491  -11.1349
            11  C1y C    17.7872  -14.7060
            12  C1y C    18.4874  -15.8964
            13  C5x C    19.8879  -15.8964
            14  N1x N    20.7981  -14.7060
            15  C1a C    16.3868  -12.3253
            16  C1x C    16.4568  -14.9861
            17  C1y C    16.3168  -16.3165
            18  C1x C    17.5772  -16.8767
            19  O5x O    20.5180  -17.0167
            20  C1z C    23.1088  -14.7060
            21  C1x C    24.3692  -15.1261
            22  C5a C    23.1088  -16.1064
            23  O5a O    21.9185  -16.7366
            24  N1b N    24.2992  -16.7366
            25  S4a S    25.4896  -16.1064
            26  O3c O    26.5399  -16.7366
            27  O3c O    25.4896  -14.7060
            28  C1y C    26.6099  -15.4062
            29  C1x C    28.0103  -15.2662
            30  C1x C    27.1701  -14.1458
            31  O2a O    15.1264  -17.0167
            32  C8y C    15.1264  -18.4171
            33  C8y C    14.0761  -19.0473
            34  C8y C    14.0761  -20.4478
            35  N5x N    15.1264  -21.1480
            36  C8y C    16.3168  -20.4478
            37  C8x C    16.3168  -19.0473
            38  C8x C    12.8157  -18.4171
            39  C8x C    11.6253  -19.0473
            40  C8y C    11.6253  -20.4478
            41  C8y C    12.8157  -21.1480
            42  C1a C    12.8157  -22.4784
            43  O2a O    10.4350  -21.1480
            44  C1a C     9.3146  -20.4478
            45  C8y C    17.5071  -21.1480
            46  S2x S    17.9973  -22.4083
            47  C8x C    19.3977  -22.4083
            48  C8y C    19.8178  -21.1480
            49  N5x N    18.6275  -20.3077
            50  C1a C    22.0585  -21.1480
            51  C1c C    20.8682  -20.4478
            52  C1a C    20.8682  -19.0473
BOND        58
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 2
            6     8   9 1
            7     9  10 2
            8     1  10 1
            9     6  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13    5  15 1
            14   11  16 1
            15   16  17 1
            16   17  18 1
            17   12  18 1
            18   13  19 2
            19    8  20 1
            20   20  21 1
            21   21   8 1
            22   14  20 1
            23   20  22 1 #Down
            24   22  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 2
            28   25  27 2
            29   25  28 1
            30   29  30 1
            31   30  28 1
            32   28  29 1
            33   17  31 1 #Up
            34   31  32 1
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   32  37 2
            41   33  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   34  41 1
            46   41  42 1
            47   40  43 1
            48   43  44 1
            49   36  45 1
            50   45  46 1
            51   46  47 1
            52   47  48 2
            53   48  49 1
            54   45  49 2
            55   50  51 1
            56   51  48 1
            57   51  52 1
            58    3   2 1
///
ENTRY       D10082                      Drug
NAME        Suvorexant (JAN/USAN);
            MK-4305;
            Belsomra (TN)
FORMULA     C23H23ClN6O2
EXACT_MASS  450.1571
MOL_WEIGHT  450.9207
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
             DG03202  Hypnotic
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 1190
            ATC code: N05CM19
            Product: D10082<JP/US>
EFFICACY    Hypnotic, Orexin receptor antagonist
  DISEASE   Insomnia [DS:H01609]
TARGET      HCRTR [HSA:3061 3062] [KO:K04238 K04239]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP2C19 [HSA:1557]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 1030377-33-3
            PubChem: 163312227
            ChEBI: 82698
            PDB-CCD: SUV
ATOM        32
            1   C8x C    11.2000  -14.5600
            2   C8y C    11.2000  -15.9600
            3   C8x C    12.3900  -16.6600
            4   C8y C    13.6500  -15.9600
            5   C8y C    13.6500  -14.5600
            6   C8x C    12.3900  -13.8600
            7   X   Cl   10.0100  -16.6600
            8   N5x N    14.9800  -16.3800
            9   C8y C    15.7500  -15.2600
            10  O2x O    14.9800  -14.1400
            11  N1y N    17.1500  -15.2600
            12  C1x C    17.1500  -13.8600
            13  C1x C    18.2700  -12.9500
            14  N1y N    19.6000  -13.3000
            15  C1y C    20.2300  -14.5600
            16  C1x C    19.6000  -15.8200
            17  C1x C    18.2700  -16.1000
            18  C1a C    21.6300  -14.5600
            19  C5a C    20.7900  -12.6000
            20  O5a O    21.9800  -13.3000
            21  C8y C    20.7900  -11.2000
            22  C8x C    21.9800  -10.5000
            23  C8y C    21.9800   -9.1000
            24  C8x C    20.7900   -8.4000
            25  C8x C    19.6000   -9.1000
            26  C8y C    19.6000  -10.5000
            27  C1a C    23.1700   -8.4000
            28  N4y N    18.3147  -11.1251
            29  N5x N    17.1851  -10.3387
            30  C8x C    16.0920  -11.1727
            31  C8x C    16.5474  -12.4700
            32  N5x N    17.9219  -12.4378
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   14  15 1
            14   12  11 1
            15   15  16 1
            16   13  14 1
            17   11  17 1
            18   12  13 1
            19   16  17 1
            20   15  18 1 #Down
            21   19  20 2
            22   19  14 1
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   23  27 1
            31   26  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   28  32 1
///
ENTRY       D10083                      Drug
NAME        Tabalumab (USAN);
            Tabalumab (genetical recombination) (JAN)
FORMULA     C6518H10008N1724O2032S38
EXACT_MASS  146160.2177
MOL_WEIGHT  146250.0077
SEQUENCE    (A chain)
            QVQLQQWGAG LLKPSETLSL TCAVYGGSFS GYYWSWIRQP PGKGLEWIGE INHSGSTNYN
            PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYCARGYY DILTGYYYYF DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNHYT QKSLSLSLGK
            (B chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS RYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD STLTISSLEP EDFAVYYCQQ RSNWPRTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSNTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A95, A137-B214, A150-206, A229-A'229, A232-A'232, A264-A324, A370-A428, A'22-A'95, A'137-B'214, A'150-A'206, A'264-A'324, A'370-A'428, B23-B88, B134-B194, B'23-B'88, B'134-B'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Autoimmune diseases and B cell malignancies
TARGET      TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
DBLINKS     PubChem: 135626802
///
ENTRY       D10084                      Drug
NAME        Abexinostat hydrochloride (USAN)
FORMULA     C21H23N3O5. HCl
EXACT_MASS  433.1404
MOL_WEIGHT  433.8854
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
REMARK      Chemical structure group: DG01402
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
DBLINKS     CAS: 783356-67-2
            PubChem: 135626803
            LigandBox: D10084
ATOM        30
            1   C8y C    20.2300  -20.7200
            2   C5a C    21.4200  -21.4200
            3   N1b N    22.6800  -20.7200
            4   O5a O    21.4200  -22.8200
            5   C1b C    23.8700  -21.4200
            6   C1b C    25.0600  -20.7200
            7   O2a O    26.2500  -21.4200
            8   C8y C    27.4400  -20.7200
            9   C8x C    28.6300  -21.4200
            10  C8x C    29.8200  -20.7200
            11  C8y C    29.8200  -19.3200
            12  C8x C    28.6300  -18.6200
            13  C8x C    27.4400  -19.3200
            14  C5a C    31.0800  -18.6200
            15  N1b N    32.2700  -19.3200
            16  O5a O    31.0800  -17.2200
            17  O2x O    19.8100  -19.3900
            18  C8y C    18.4100  -19.3900
            19  C8y C    17.9200  -20.7200
            20  C8y C    19.1100  -21.5600
            21  C8x C    17.4300  -18.3400
            22  C8x C    16.1000  -18.6200
            23  C8x C    15.6100  -19.9500
            24  C8x C    16.5900  -21.0000
            25  O1b O    33.4600  -18.6200
            26  C1b C    19.1302  -22.9599
            27  N1c N    17.9131  -23.6862
            28  C1a C    16.6849  -23.0008
            29  C1a C    17.9332  -25.0599
            30  X   Cl   29.8200  -24.9200
BOND        31
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17    1  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21    1  20 2
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   15  25 1
            28   20  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       D10085                      Drug
NAME        Alisertib (USAN)
FORMULA     C27H20ClFN4O4
EXACT_MASS  518.1157
MOL_WEIGHT  518.9235
REMARK      Chemical structure group: DG01855
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
TARGET      AURKA [HSA:6790] [KO:K11481]
DBLINKS     CAS: 1028486-01-2
            PubChem: 135626804
            PDB-CCD: A5B
            LigandBox: D10085
ATOM        37
            1   C8y C    16.8000  -18.6900
            2   C8y C    16.8000  -20.0900
            3   C8x C    15.6100  -20.7900
            4   N5x N    14.3500  -20.0900
            5   C8y C    14.3500  -18.6900
            6   N5x N    15.6100  -17.9900
            7   N1b N    13.1600  -17.9900
            8   C8y C    11.9700  -18.6900
            9   C8x C    11.9700  -20.0900
            10  C8x C    10.7100  -20.7900
            11  C8y C     9.5200  -20.0900
            12  C8y C     9.5200  -18.6900
            13  C8x C    10.7100  -17.9900
            14  C6a C     8.3300  -20.7900
            15  O6a O     7.1400  -20.0900
            16  O2a O     8.3300  -17.9900
            17  C1a C     7.1400  -18.6900
            18  O6a O     8.3300  -22.1900
            19  C8y C    17.9200  -17.7800
            20  C8y C    19.2500  -18.1300
            21  C2y C    19.8800  -19.3900
            22  N2x N    19.2500  -20.6500
            23  C1x C    17.9200  -20.9300
            24  C8y C    21.2800  -19.3900
            25  C8y C    21.9800  -18.2000
            26  C8x C    23.3800  -18.2000
            27  C8x C    24.0800  -19.3900
            28  C8x C    23.3800  -20.5800
            29  C8y C    21.9800  -20.5800
            30  O2a O    21.2800  -17.0100
            31  X   F    21.2800  -21.7700
            32  C1a C    21.9800  -15.8200
            33  C8x C    17.5700  -16.4500
            34  C8x C    18.5500  -15.4000
            35  C8y C    19.8800  -15.7500
            36  C8x C    20.2300  -17.1500
            37  X   Cl   20.8600  -14.7700
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   14  18 2
            20   20  21 1
            21   21  22 2
            22   19  20 1
            23    2  23 1
            24    1  19 1
            25   22  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   25  30 1
            34   29  31 1
            35   30  32 1
            36   19  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   20  36 2
            41   35  37 1
///
ENTRY       D10086                      Drug
NAME        Alisertib sodium (USAN);
            Alisertib sodium hydrate
FORMULA     C27H19ClFN4O4. Na. H2O
EXACT_MASS  558.1082
MOL_WEIGHT  558.9206
REMARK      Chemical structure group: DG01855
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
TARGET      AURKA [HSA:6790] [KO:K11481]
DBLINKS     CAS: 1208255-63-3
            PubChem: 135626805
            LigandBox: D10086
ATOM        39
            1   C8y C    25.7600  -21.3500
            2   C8y C    25.7600  -22.7500
            3   C8x C    24.5700  -23.4500
            4   N5x N    23.3100  -22.7500
            5   C8y C    23.3100  -21.3500
            6   N5x N    24.5700  -20.6500
            7   N1b N    22.1200  -20.6500
            8   C8y C    20.8600  -21.3500
            9   C8x C    20.8600  -22.7500
            10  C8x C    19.6000  -23.4500
            11  C8y C    18.4100  -22.7500
            12  C8y C    18.4100  -21.3500
            13  C8x C    19.6000  -20.6500
            14  C6a C    17.2200  -23.4500
            15  O6a O    16.0300  -22.7500 #-
            16  O2a O    17.2200  -20.6500
            17  C1a C    16.0300  -21.3500
            18  O6a O    17.2200  -24.8500
            19  C8y C    26.8800  -20.4400
            20  C8y C    28.2100  -20.7900
            21  C2y C    28.8400  -22.0500
            22  N2x N    28.2100  -23.3100
            23  C1x C    26.8800  -23.5900
            24  C8y C    30.2400  -22.0500
            25  C8y C    30.9400  -20.8600
            26  C8x C    32.3400  -20.8600
            27  C8x C    33.0400  -22.0500
            28  C8x C    32.3400  -23.2400
            29  C8y C    30.9400  -23.2400
            30  O2a O    30.2400  -19.6700
            31  X   F    30.2400  -24.4300
            32  C1a C    30.9400  -18.4800
            33  C8x C    26.5300  -19.1100
            34  C8x C    27.5100  -18.0600
            35  C8y C    28.8400  -18.4100
            36  C8x C    29.1900  -19.8100
            37  X   Cl   29.8200  -17.4300
            38  Z   Na   14.7700  -24.5700 #+
            39  O0  O    35.3500  -22.1900
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   12  16 1
            18   16  17 1
            19   14  18 2
            20   20  21 1
            21   21  22 2
            22   19  20 1
            23    2  23 1
            24    1  19 1
            25   22  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   25  30 1
            34   29  31 1
            35   30  32 1
            36   19  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   20  36 2
            41   35  37 1
///
ENTRY       D10087                      Drug
NAME        Alisporivir (USAN)
FORMULA     C63H113N11O12
EXACT_MASS  1215.857
MOL_WEIGHT  1216.6378
EFFICACY    Antiviral, Cyclophilin inhibitor
COMMENT     Cyclosporine [DR:D00184] derivative
            Treatment of chronic hepatitis C
TARGET      PPIA [HSA:5478] [KO:K03767]
DBLINKS     CAS: 254435-95-5
            PubChem: 135626806
            LigandBox: D10087
ATOM        86
            1   C1c C    15.5050  -19.1241
            2   C1a C    18.1201  -20.4776
            3   N1c N    18.1201  -19.1241
            4   C5a C    16.9479  -18.4473
            5   O5a O    20.4645  -20.2069
            6   C5a C    20.4645  -19.1241
            7   C1c C    19.2923  -18.4473
            8   C1b C    22.8089  -21.0867
            9   C1c C    22.8089  -19.1241
            10  N1c N    21.6367  -18.4473
            11  N1c N    25.1533  -19.1241
            12  C5a C    23.9811  -18.4473
            13  C5a C    27.4977  -19.1241
            14  C1c C    26.3255  -18.4473
            15  O5a O    28.6699  -21.1544
            16  C5a C    29.8421  -20.4776
            17  C1c C    29.8421  -19.1241
            18  N1c N    28.6699  -18.4473
            19  O5a O    28.6699  -23.2524
            20  C5a C    29.8421  -23.9292
            21  C1c C    31.0143  -23.2524
            22  N1b N    31.0143  -21.1544
            23  O5a O    27.4977  -23.9292
            24  C5a C    27.4977  -25.2827
            25  C1c C    28.6699  -25.9595
            26  N1c N    29.8421  -25.2827
            27  C1c C    25.1533  -23.9292
            28  C1c C    25.1533  -25.2827
            29  N1c N    26.3255  -25.9595
            30  N1b N    22.8089  -25.2827
            31  C5a C    23.9811  -25.9595
            32  O5a O    20.4645  -24.1322
            33  C5a C    20.4645  -25.2827
            34  C1c C    21.6367  -25.9595
            35  C1b C    18.1201  -23.2524
            36  C1c C    18.1201  -25.2827
            37  N1c N    19.2923  -25.9595
            38  N1b N    15.7757  -25.2827
            39  C5a C    16.9479  -25.9595
            40  O5a O    27.4977  -20.4775
            41  O5a O    16.9479  -17.2293
            42  C1b C    19.2923  -16.3493
            43  C1c C    18.1221  -15.6737
            44  C1a C    18.1229  -14.3192
            45  C1a C    16.9670  -16.3402
            46  C1a C    21.6367  -17.0941
            47  C1c C    21.6406  -21.7613
            48  O5a O    23.9811  -17.0939
            49  C1c C    26.3255  -16.7554
            50  C1a C    25.1591  -16.0820
            51  C1a C    27.5035  -16.0752
            52  C1a C    28.6699  -17.0942
            53  C1a C    28.6699  -27.3126
            54  C1b C    26.3255  -27.3130
            55  C1a C    25.1591  -27.9864
            56  C1a C    26.3474  -23.2394
            57  C1a C    24.0034  -23.2651
            58  O5a O    23.9811  -27.3129
            59  C1c C    21.6367  -27.3127
            60  C1a C    22.8290  -28.0014
            61  C1a C    20.4847  -27.9781
            62  C1a C    19.2923  -27.3130
            63  C1c C    19.3104  -22.5650
            64  O5a O    16.9479  -27.3128
            65  C1a C    14.6035  -18.4473
            66  C1c C    15.7757  -23.9292
            67  C1a C    16.9479  -23.2524
            68  C5a C    14.6035  -23.2524
            69  O5a O    13.4477  -23.9199
            70  N1b N    14.6034  -21.1546
            71  C1a C    20.4867  -21.0949
            72  C1a C    21.6405  -23.1168
            73  C1c C    31.0221  -18.4428
            74  O1a O    32.1819  -19.1125
            75  C1c C    31.0221  -17.0939
            76  C1a C    29.8356  -16.4088
            77  C1b C    32.1799  -16.4253
            78  C2b C    33.3287  -17.0886
            79  C2b C    34.4801  -16.4237
            80  C1a C    35.6302  -17.0878
            81  C1b C    32.1780  -23.9243
            82  C1a C    33.3297  -23.2593
            83  C1a C    31.0221  -25.9640
            84  C1a C    20.4756  -23.2376
            85  C1a C    19.3101  -21.2222
            86  C1a C    25.1531  -20.5098
BOND        86
            1     2   3 1
            2     3   4 1
            3     1   4 1
            4     5   6 2
            5     6   7 1
            6     3   7 1
            7     9   8 1 #Down
            8     9  10 1
            9     6  10 1
            10   11  12 1
            11    9  12 1
            12   13  14 1
            13   11  14 1
            14   15  16 2
            15   16  17 1
            16   17  18 1 #Up
            17   13  18 1
            18   19  20 2
            19   20  21 1
            20   21  22 1
            21   16  22 1
            22   23  24 2
            23   24  25 1
            24   25  26 1
            25   20  26 1
            26   28  27 1 #Down
            27   28  29 1
            28   24  29 1
            29   30  31 1
            30   28  31 1
            31   32  33 2
            32   33  34 1
            33   30  34 1
            34   36  35 1 #Down
            35   36  37 1
            36   33  37 1
            37   38  39 1
            38   36  39 1
            39   13  40 2
            40    4  41 2
            41    7  42 1 #Up
            42   42  43 1
            43   43  44 1
            44   43  45 1
            45   10  46 1
            46    8  47 1
            47   12  48 2
            48   14  49 1 #Up
            49   49  50 1
            50   49  51 1
            51   18  52 1
            52   25  53 1 #Down
            53   29  54 1
            54   54  55 1
            55   27  56 1
            56   27  57 1
            57   31  58 2
            58   34  59 1 #Up
            59   59  60 1
            60   59  61 1
            61   37  62 1
            62   35  63 1
            63   39  64 2
            64    1  65 1 #Down
            65   38  66 1
            66   66  67 1 #Down
            67   66  68 1
            68   68  69 2
            69   68  70 1
            70    1  70 1
            71   47  71 1
            72   47  72 1
            73   17  73 1
            74   73  74 1 #Up
            75   73  75 1
            76   75  76 1 #Down
            77   75  77 1
            78   77  78 1
            79   78  79 2
            80   79  80 1
            81   21  81 1 #Up
            82   81  82 1
            83   26  83 1
            84   63  84 1
            85   63  85 1
            86   11  86 1
///
ENTRY       D10088                      Drug
NAME        Amitifadine (USAN)
FORMULA     C11H11Cl2N
EXACT_MASS  227.0269
MOL_WEIGHT  228.1177
REMARK      Chemical structure group: DG01386
EFFICACY    Antidepressant
COMMENT     Treatment of depression
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 410074-73-6
            PubChem: 135626807
            LigandBox: D10088
ATOM        14
            1   C8x C    24.0800  -17.8500
            2   C8y C    24.0800  -19.2500
            3   C8y C    22.8900  -19.9500
            4   C8x C    21.6300  -19.2500
            5   C8y C    21.6300  -17.8500
            6   C8x C    22.8900  -17.1500
            7   X   Cl   22.8900  -21.3500
            8   X   Cl   25.2700  -19.9500
            9   C1z C    20.4400  -17.1500
            10  C1y C    19.0400  -17.1500
            11  C1x C    19.7400  -18.3400
            12  C1x C    20.8600  -15.8200
            13  N1x N    19.7400  -14.9800
            14  C1x C    18.5500  -15.8200
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     2   8 1
            9     9   5 1 #Up
            10    9  10 1
            11   10  11 1
            12   11   9 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
///
ENTRY       D10089                      Drug
NAME        Amitifadine hydrochloride (USAN)
FORMULA     C11H11Cl2N. HCl
EXACT_MASS  263.0035
MOL_WEIGHT  264.5787
REMARK      Chemical structure group: DG01386
EFFICACY    Antidepressant
COMMENT     Treatment of depression
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 410074-74-7
            PubChem: 135626808
            LigandBox: D10089
ATOM        15
            1   C8x C    27.0200  -20.8600
            2   C8y C    27.0200  -22.2600
            3   C8y C    25.8300  -22.9600
            4   C8x C    24.5700  -22.2600
            5   C8y C    24.5700  -20.8600
            6   C8x C    25.8300  -20.1600
            7   X   Cl   25.8300  -24.3600
            8   X   Cl   28.2100  -22.9600
            9   C1z C    23.3800  -20.1600
            10  C1y C    21.9800  -20.1600
            11  C1x C    22.6800  -21.3500
            12  C1x C    23.8000  -18.8300
            13  N1x N    22.6800  -17.9900
            14  C1x C    21.4900  -18.8300
            15  X   Cl   28.3500  -18.2700
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     2   8 1
            9     9   5 1 #Up
            10    9  10 1
            11   10  11 1
            12   11   9 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
///
ENTRY       D10090                      Drug
NAME        Amonafide (USAN)
FORMULA     C16H17N3O2
EXACT_MASS  283.1321
MOL_WEIGHT  283.3251
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Chemical structure group: DG01268
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Treatment of secondary acute myeloid leukemia (sAML)
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 69408-81-7
            PubChem: 135626809
            LigandBox: D10090
ATOM        21
            1   N1y N    19.1100  -22.5400
            2   C1b C    20.5100  -22.5400
            3   C1b C    21.2100  -23.7524
            4   N1c N    22.6098  -23.7524
            5   C1a C    23.3003  -24.9480
            6   C1a C    23.3196  -22.5232
            7   C5x C    18.4100  -21.3276
            8   C8y C    17.0100  -21.3276
            9   C8y C    16.3100  -22.5400
            10  C8y C    17.0100  -23.7524
            11  C5x C    18.4100  -23.7524
            12  C8y C    14.9100  -22.5400
            13  C8x C    14.2100  -23.7524
            14  C8x C    14.9100  -24.9649
            15  C8x C    16.3100  -24.9649
            16  C8x C    16.3100  -20.1151
            17  C8y C    14.9100  -20.1151
            18  C8x C    14.2100  -21.3276
            19  N1a N    14.1990  -18.8840
            20  O5x O    19.1004  -20.1321
            21  O5x O    19.1004  -24.9479
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    8  16 2
            18   16  17 1
            19   17  18 2
            20   18  12 1
            21   17  19 1
            22    7  20 2
            23   11  21 2
///
ENTRY       D10091                      Drug
NAME        Amonafide l-malate (USAN)
FORMULA     C16H17N3O2. C4H6O5
EXACT_MASS  417.1536
MOL_WEIGHT  417.4125
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      Chemical structure group: DG01268
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Treatment of secondary acute myeloid leukemia (sAML)
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
DBLINKS     CAS: 618863-54-0
            PubChem: 135626810
            LigandBox: D10091
ATOM        30
            1   N1y N    24.8500  -21.7700
            2   C1b C    26.2500  -21.7700
            3   C1b C    26.9500  -23.0300
            4   N1c N    28.3500  -23.0300
            5   C1a C    29.0500  -24.2200
            6   C1a C    29.0500  -21.7700
            7   C5x C    24.1500  -20.5800
            8   C8y C    22.7500  -20.5800
            9   C8y C    22.0500  -21.7700
            10  C8y C    22.7500  -23.0300
            11  C5x C    24.1500  -23.0300
            12  C8y C    20.6500  -21.7700
            13  C8x C    19.9500  -23.0300
            14  C8x C    20.6500  -24.2200
            15  C8x C    22.0500  -24.2200
            16  C8x C    22.0500  -19.3900
            17  C8y C    20.6500  -19.3900
            18  C8x C    19.9500  -20.5800
            19  N1a N    19.9500  -18.1300
            20  O5x O    24.8500  -19.3900
            21  O5x O    24.8500  -24.2200
            22  O6a O    32.5500  -20.8600
            23  C6a C    33.7624  -21.5600
            24  C1c C    34.9579  -20.8696
            25  O6a O    33.7625  -22.9598
            26  C1b C    36.1453  -21.5551
            27  C6a C    37.3365  -20.8671
            28  O6a O    38.5260  -21.5538
            29  O6a O    37.3365  -19.4603
            30  O1a O    34.9580  -19.4603
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    8  16 2
            18   16  17 1
            19   17  18 2
            20   18  12 1
            21   17  19 1
            22    7  20 2
            23   11  21 2
            24   22  23 1
            25   23  24 1
            26   23  25 2
            27   24  26 1
            28   26  27 1
            29   27  28 1
            30   27  29 2
            31   24  30 1 #Up
///
ENTRY       D10092                      Drug
NAME        Anivamersen sodium (USAN)
FORMULA     C157H194N56O103P14. 14Na
EXACT_MASS  5266.6558
MOL_WEIGHT  5269.0231
REMARK      Chemical structure group: DG02078
EFFICACY    Anticoagulation inhibitor
COMMENT     Antisense oligonucleotide
            Pegnivacogin [DR:D10150] control agent
            Reversal of pegnivacogin anticoagulation
DBLINKS     CAS: 959716-31-5
            PubChem: 135626811
///
ENTRY       D10093                      Drug
NAME        Asunaprevir (JAN/USAN);
            Sunvepra (TN)
  ABBR      ASV
FORMULA     C35H46ClN5O9S
EXACT_MASS  747.2705
MOL_WEIGHT  748.2858
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AP06
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
            CYP induction: CYP3A4 [HSA:1576]
            Transporter inhibition: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCB1 [HSA:5243]
DBLINKS     CAS: 630420-16-5
            PubChem: 135626812
            PDB-CCD: 2R9
            LigandBox: D10093
ATOM        51
            1   C8y C    14.3982  -18.8068
            2   C8y C    14.3982  -20.1980
            3   C8y C    15.5807  -20.8935
            4   C8x C    16.8327  -20.1980
            5   N5x N    16.8327  -18.8068
            6   C8y C    15.5807  -18.1113
            7   C8x C    13.2158  -18.1113
            8   C8y C    11.9637  -18.8068
            9   C8x C    11.9637  -20.1980
            10  C8x C    13.2158  -20.8935
            11  X   Cl   10.7813  -18.1113
            12  O2a O    15.5807  -22.2847
            13  C1a C    14.3982  -22.9802
            14  O2a O    15.5807  -16.7201
            15  C1y C    16.7631  -16.0246
            16  C1x C    18.0847  -16.4419
            17  C1y C    18.8498  -15.3290
            18  N1y N    18.0152  -14.2161
            19  C1x C    16.7631  -14.7030
            20  C5a C    20.2410  -15.2594
            21  O5a O    20.9365  -16.4419
            22  N1b N    20.9365  -14.0770
            23  C1z C    23.0928  -14.0770
            24  C5a C    18.0152  -12.8250
            25  O5a O    19.1976  -12.1294
            26  C1c C    16.8327  -12.1294
            27  N1b N    15.6502  -12.8250
            28  C7a C    14.4678  -12.1294
            29  O7a O    13.2853  -12.8250
            30  O6a O    14.4678  -10.7383
            31  C1d C    12.1029  -12.1294
            32  C1a C    10.9204  -12.8250
            33  C1a C    12.1029  -10.7383
            34  C1a C    10.8508  -11.4338
            35  C1d C    16.8327  -10.7383
            36  C1a C    15.6502  -10.0427
            37  C1a C    18.0152  -10.0427
            38  C1a C    16.8327   -9.3471
            39  C1x C    24.3448  -14.8421
            40  C1y C    24.3448  -13.4510
            41  C2b C    25.1099  -12.2685
            42  C2a C    26.5011  -12.2685
            43  C5a C    23.0928  -15.4681
            44  O5a O    24.2753  -16.1637
            45  N1b N    21.9103  -16.1637
            46  S4a S    21.9103  -17.5548
            47  O3c O    23.3015  -17.5548
            48  O3c O    20.5192  -17.5548
            49  C1y C    21.9103  -18.9460
            50  C1x C    21.2148  -20.1284
            51  C1x C    22.6059  -20.1284
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13    3  12 1
            14   12  13 1
            15    6  14 1
            16   15  14 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   17  20 1 #Down
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   18  24 1
            27   24  25 2
            28   26  24 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   31  33 1
            36   31  34 1
            37   26  35 1
            38   35  36 1
            39   35  37 1
            40   35  38 1
            41   23  39 1
            42   39  40 1
            43   40  23 1
            44   40  41 1 #Down
            45   41  42 2
            46   23  43 1 #Down
            47   43  44 2
            48   43  45 1
            49   45  46 1
            50   46  47 2
            51   46  48 2
            52   46  49 1
            53   50  51 1
            54   51  49 1
            55   49  50 1
///
ENTRY       D10094                      Drug
NAME        Blosozumab (USAN)
FORMULA     C6424H9852N1684O2030S46
EXACT_MASS  144538.6608
MOL_WEIGHT  144628.0165
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKVSGFPIK DTFQHWVRQA PGKGLEWMGW SDPEIGDTEY
            ASKFQGRVTM TEDTSTDTAY MELSSLRSED TAVYYCATGD TTYKFDFWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVH TAVAWYQQKP GKAPKLLIYW ASTRWTGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YSDYPWTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H132-L214, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-L'214, H'145-H'201, H'259-H'319, H'365-H'423, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Osteoporosis agent
COMMENT     Monoclonal antibody
            Treatment of osteoporosis
TARGET      SOST [HSA:50964] [KO:K16834]
DBLINKS     CAS: 1132758-87-2
            PubChem: 135626813
///
ENTRY       D10095                      Drug
NAME        Cabozantinib s-malate (USAN);
            Cabozantinib malate (JAN);
            Cometriq (TN);
            Cabometyx (TN)
FORMULA     C28H24FN3O5. C4H6O5
EXACT_MASS  635.1915
MOL_WEIGHT  635.5931
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EX07
            Chemical structure group: DG01670
            Product (DG01670): D10095<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Medullary thyroid cancer [DS:H01592]
            Renal cell carcinoma [DS:H00021]
            Hepatocellular carcinoma [DS:H00048]
            Differentiated thyroid cancer [DS:H00032]
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            MET [HSA:4233] [KO:K05099]
            AXL [HSA:558] [KO:K05115]
INTERACTION  
DBLINKS     CAS: 1140909-48-3
            PubChem: 163312228
            ChEBI: 72319
ATOM        46
            1   C8y C     6.1600  -17.0800
            2   C8y C     6.1600  -18.4800
            3   C8y C     4.9700  -19.1800
            4   C8x C     3.7100  -18.4800
            5   C8x C     3.7100  -17.0800
            6   N5x N     4.9700  -16.3800
            7   C8x C     7.3500  -16.3800
            8   C8y C     8.6100  -17.0800
            9   C8y C     8.6100  -18.4800
            10  C8x C     7.3500  -19.1800
            11  O2a O     9.8000  -16.3800
            12  C1a C    10.9900  -17.0800
            13  O2a O     9.8000  -19.1800
            14  C1a C    10.9900  -18.4800
            15  O2a O     4.9700  -20.5800
            16  C8y C     6.2300  -21.2800
            17  C8x C     6.2300  -22.6800
            18  C8x C     7.4200  -23.3800
            19  C8y C     8.6100  -22.6800
            20  C8x C     8.6100  -21.2100
            21  C8x C     7.4200  -20.5100
            22  N1b N     9.8700  -23.3100
            23  C5a C    11.0600  -22.6100
            24  C1z C    12.3200  -23.3100
            25  O5a O    11.0600  -21.2100
            26  C5a C    13.5100  -22.5400
            27  N1b N    14.7000  -23.2400
            28  O5a O    13.5100  -21.1400
            29  C8y C    15.8900  -22.5400
            30  C8x C    17.1500  -23.2400
            31  C8x C    18.2700  -22.4700
            32  C8y C    18.2700  -21.0700
            33  C8x C    17.0800  -20.4400
            34  C8x C    15.8900  -21.1400
            35  X   F    19.5300  -20.4400
            36  C1x C    11.6200  -24.5000
            37  C1x C    13.0200  -24.5000
            38  O6a O    22.1900  -20.0200
            39  C6a C    23.4024  -20.7200
            40  C1c C    24.5979  -20.0296
            41  O6a O    23.4025  -22.1198
            42  C1b C    25.7853  -20.7151
            43  C6a C    26.9765  -20.0271
            44  O6a O    28.1660  -20.7138
            45  O6a O    26.9765  -18.6203
            46  O1a O    24.5980  -18.6203
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   36  37 1
            40   37  24 1
            41   24  36 1
            42   38  39 1
            43   39  40 1
            44   39  41 2
            45   40  42 1
            46   42  43 1
            47   43  44 1
            48   43  45 2
            49   40  46 1 #Up
///
ENTRY       D10096                      Drug
NAME        Calaspargase pegol (USAN);
            Calaspargase pegol-mknl;
            Asparlas (TN)
SEQUENCE    LPNITILATG GTIAGGGDSA TKSNYTAGKV GVENLVNAVP QLKDIANVKG EQVVNIGSQD
            MNDDVWLTLA KKINTDCDKT DGFVITHGTD TMEETAYFLD LTVKCDKPVV MVGAMRPSTS
            MSADGPFNLY NAVVTAADKA SANRGVLVVM NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG
            YIHNGKIDYQ RTPARKHTSD TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV
            SAGVGNGNLY KTVFDTLATA AKNGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ
            KARVLLQLAL TQTKDPQQIQ QIFNQY
            (Disulfide bridge: 77-105, 77'-105', 77''-105'', 77'''-105''')
  TYPE      Peptide
SOURCE      Escherichia coli [TAX:562]
REMARK      Product: D10096<US>
EFFICACY    Antineoplastic, Enzyme (L-asparaginase)
  DISEASE   Acute lymphoblastic leukemia [DS:H00001 H00002]
COMMENT     SC-PEG Asparaginase
DBLINKS     PubChem: 135626814
///
ENTRY       D10097                      Drug
NAME        Ceftolozane (USAN)
FORMULA     C23H30N12O8S2
EXACT_MASS  666.1751
MOL_WEIGHT  666.6899
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01210
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, Cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 689293-68-3
            PubChem: 135626815
            LigandBox: D10097
ATOM        45
            1   C1y C    22.5755  -21.8799
            2   N1y N    22.5755  -23.2926
            3   C2y C    23.7763  -23.9990
            4   C2y C    25.0477  -23.2926
            5   C1x C    25.0477  -21.8799
            6   S2x S    23.7763  -21.1736
            7   C1y C    21.1628  -21.8799
            8   C5x C    21.1628  -23.2926
            9   C6a C    23.7763  -25.4116
            10  O6a O    22.5755  -26.1180
            11  O6a O    24.9771  -26.1180 #-
            12  C1b C    26.2485  -23.9990
            13  N5y N    27.4492  -23.2926 #+
            14  N4y N    28.5794  -24.1402
            15  C8y C    29.7095  -23.3633
            16  C8y C    29.2857  -22.0212
            17  C8x C    27.9437  -22.0212
            18  C1a C    28.5794  -25.5529
            19  N1a N    30.9103  -24.0696
            20  N1b N    30.4865  -21.3149
            21  C5a C    30.4865  -19.9022
            22  N1b N    31.6873  -19.1959
            23  O5a O    29.2857  -19.1959
            24  C1b C    32.8880  -19.9022
            25  C1b C    34.0888  -19.1959
            26  N1a N    35.2896  -19.9022
            27  O5x O    20.1740  -24.2815
            28  N1b N    19.9621  -21.1736
            29  C5a C    18.7613  -21.8799
            30  C2c C    17.5605  -21.1736
            31  O5a O    18.7613  -23.2926
            32  N2b N    17.5720  -19.7609
            33  C8y C    16.3366  -21.8608
            34  N5x N    15.2198  -21.0455
            35  S2x S    14.0968  -21.8521
            36  C8y C    14.5168  -23.1695
            37  N5x N    15.8995  -23.1771
            38  N1a N    13.6895  -24.2953
            39  O2a O    18.7924  -19.0695
            40  C1d C    18.7924  -17.6569
            41  C6a C    20.2050  -17.6569
            42  C1a C    17.3797  -17.6569
            43  C1a C    18.7924  -16.2442
            44  O6a O    20.8968  -18.8557
            45  O6a O    20.9100  -16.4361
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    3   9 1
            11    9  10 2
            12    9  11 1
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   14  18 1
            21   15  19 1
            22   20  16 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29    8  27 2
            30    7  28 1 #Up
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 2
            35   30  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 1
            39   36  37 2
            40   33  37 1
            41   36  38 1
            42   32  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 1
            46   40  43 1
            47   41  44 1
            48   41  45 2
///
ENTRY       D10098                      Drug
NAME        Ceftolozane sulfate (JAN/USAN)
FORMULA     C23H31N12O8S2. HSO4
EXACT_MASS  764.1425
MOL_WEIGHT  764.7684
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01804  Oxyimino beta-lactam
REMARK      Chemical structure group: DG01210
            Product (mixture): D10577<JP/US>
EFFICACY    Antibiotic, Cell wall biosynthesis inhibitor
COMMENT     beta-Lactam, Cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 936111-69-2
            PubChem: 135626816
            LigandBox: D10098
ATOM        50
            1   C1y C    22.6100  -21.9100
            2   N1y N    22.6100  -23.3100
            3   C2y C    23.8000  -24.0100
            4   C2y C    25.0600  -23.3100
            5   C1x C    25.0600  -21.9100
            6   S2x S    23.8000  -21.1400
            7   C1y C    21.1400  -21.9100
            8   C5x C    21.1400  -23.3100
            9   C6a C    23.8000  -25.4100
            10  O6a O    22.6100  -26.1100
            11  O6a O    24.9900  -26.1100
            12  C1b C    26.2500  -24.0100
            13  N5y N    27.4400  -23.3100 #+
            14  N4y N    28.5600  -24.1500
            15  C8y C    29.6800  -23.3800
            16  C8y C    29.2600  -22.0500
            17  C8x C    27.9300  -22.0500
            18  C1a C    28.5600  -25.5500
            19  N1a N    30.9400  -24.0800
            20  N1b N    30.5200  -21.2800
            21  C5a C    30.5200  -19.8800
            22  N1b N    31.7100  -19.1800
            23  O5a O    29.2600  -19.1800
            24  C1b C    32.9000  -19.8800
            25  C1b C    34.0900  -19.1800
            26  N1a N    35.2800  -19.8800
            27  O5x O    20.1600  -24.2900
            28  N1b N    19.9500  -21.1400
            29  C5a C    18.7600  -21.9100
            30  C2c C    17.5700  -21.1400
            31  O5a O    18.7600  -23.3100
            32  N2b N    17.5700  -19.7400
            33  C8y C    16.3100  -21.8400
            34  N5x N    15.1900  -21.0700
            35  S2x S    14.0700  -21.8400
            36  C8y C    14.4900  -23.1700
            37  N5x N    15.8900  -23.1700
            38  N1a N    13.7200  -24.2900
            39  O2a O    18.7600  -19.0400
            40  C1d C    18.7600  -17.6400
            41  C6a C    20.2300  -17.6400
            42  C1a C    17.3600  -17.6400
            43  C1a C    18.7600  -16.2400
            44  O6a O    20.9300  -18.8300
            45  O6a O    20.9300  -16.4500
            46  S4a S    35.7700  -24.7800
            47  O1d O    35.7700  -23.3800
            48  O1d O    35.7700  -26.1800
            49  O1d O    37.1700  -24.7800
            50  O1d O    34.3700  -24.7800 #-
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    3   9 1
            11    9  10 2
            12    9  11 1
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   14  18 1
            21   15  19 1
            22   20  16 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29    8  27 2
            30    7  28 1 #Up
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 2
            35   30  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 1
            39   36  37 2
            40   33  37 1
            41   36  38 1
            42   32  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 1
            46   40  43 1
            47   41  44 1
            48   41  45 2
            49   46  47 2
            50   46  48 2
            51   46  49 1
            52   46  50 1
///
ENTRY       D10099                      Drug
NAME        Cerlapirdine (USAN)
FORMULA     C22H23N3O3S
EXACT_MASS  409.146
MOL_WEIGHT  409.5013
REMARK      Chemical structure group: DG01337
EFFICACY    Dementia therapeutic agent, Serotonin 5-HT6 receptor antagonist
COMMENT     Treatment of Alzheimer's disease
TARGET      HTR6 [HSA:3362] [KO:K04162]
DBLINKS     CAS: 925448-93-7
            PubChem: 135626817
            LigandBox: D10099
ATOM        29
            1   C8x C    16.7300  -17.6400
            2   C8y C    16.7300  -19.0400
            3   C8x C    17.9424  -19.7400
            4   C8y C    19.1549  -19.0400
            5   C8y C    19.1549  -17.6400
            6   C8x C    17.9424  -16.9400
            7   C8y C    20.4864  -19.4726
            8   N5x N    21.3093  -18.3400
            9   N4x N    20.4864  -17.2074
            10  O2a O    15.5176  -19.7400
            11  C1b C    14.3221  -19.0496
            12  C1b C    13.1347  -19.7351
            13  C1b C    11.9435  -19.0471
            14  N1c N    10.7540  -19.7338
            15  C1a C     9.5639  -19.0465
            16  C1a C    10.7538  -21.1398
            17  S4a S    20.9175  -20.7994
            18  C8y C    22.3175  -20.7994
            19  C8y C    23.0166  -22.0101
            20  C8y C    24.4166  -22.0101
            21  C8x C    25.1166  -20.7976
            22  C8x C    24.4175  -19.5869
            23  C8x C    23.0175  -19.5869
            24  C8x C    22.3166  -23.2225
            25  C8x C    23.0166  -24.4350
            26  C8x C    24.4166  -24.4349
            27  C8x C    25.1166  -23.2225
            28  O3c O    19.5175  -20.7994
            29  O3c O    21.2799  -22.1517
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18    7  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   19  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   20  27 1
            31   17  28 2
            32   17  29 2
///
ENTRY       D10100                      Drug
NAME        Cerlapirdine hydrochloride (USAN)
FORMULA     C22H23N3O3S. HCl
EXACT_MASS  445.1227
MOL_WEIGHT  445.9623
REMARK      Chemical structure group: DG01337
EFFICACY    Dementia therapeutic agent, Serotonin 5-HT6 receptor antagonist
COMMENT     Treatment of Alzheimer's disease
TARGET      HTR6 [HSA:3362] [KO:K04162]
DBLINKS     CAS: 925447-04-7
            PubChem: 135626818
            LigandBox: D10100
ATOM        30
            1   C8x C    23.9400  -18.1300
            2   C8y C    23.9400  -19.5300
            3   C8x C    25.1300  -20.2300
            4   C8y C    26.3200  -19.5300
            5   C8y C    26.3200  -18.1300
            6   C8x C    25.1300  -17.4300
            7   C8y C    27.6500  -19.9500
            8   N5x N    28.4900  -18.8300
            9   N4x N    27.6500  -17.7100
            10  O2a O    22.6800  -20.2300
            11  C1b C    21.4900  -19.5300
            12  C1b C    20.3000  -20.2300
            13  C1b C    19.1100  -19.5300
            14  N1c N    17.9200  -20.2300
            15  C1a C    16.7300  -19.5300
            16  C1a C    17.9200  -21.6300
            17  S4a S    28.1400  -21.2800
            18  C8y C    29.5400  -21.2800
            19  C8y C    30.2400  -22.4700
            20  C8y C    31.6400  -22.4700
            21  C8x C    32.3400  -21.2800
            22  C8x C    31.6400  -20.0900
            23  C8x C    30.2400  -20.0900
            24  C8x C    29.5400  -23.7300
            25  C8x C    30.2400  -24.9200
            26  C8x C    31.6400  -24.9200
            27  C8x C    32.3400  -23.7300
            28  O3c O    26.7400  -21.2800
            29  O3c O    28.4900  -22.6100
            30  X   Cl   31.5700  -18.0600
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18    7  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   19  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   20  27 1
            31   17  28 2
            32   17  29 2
///
ENTRY       D10101                      Drug
NAME        Crenezumab (USAN);
            Crenezumab (genetical recombination) (JAN)
FORMULA     C6348H9796N1688O2010S44
EXACT_MASS  143242.3924
MOL_WEIGHT  143330.6674
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYGMSWVRQA PGKGLELVAS INSNGGSTYY
            PDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCASGD YWGQGTTVTV SSASTKGPSV
            FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV
            VTVPSSSLGT KTYTCNVDHK PSNTKVDKRV ESKYGPPCPP CPAPEFLGGP SVFLFPPKPK
            DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY VDGVEVHNAK TKPREEQFNS TYRVVSVLTV
            LHQDWLNGKE YKCKVSNKGL PSSIEKTISK AKGQPREPQV YTLPPSQEEM TKNQVSLTCL
            VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ EGNVFSCSVM
            HEALHNHYTQ KSLSLSLG
            (Light chain)
            DIVMTQSPLS LPVTPGEPAS ISCRSSQSLV YSNGDTYLHW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCSQSTHVP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H126-L219, H139-H195, H218-H'218, H221-H'221, H253-H313, H359-H417, H'22-H'96, H'126-L'219, H'139-H'195, H'253-H'313, H'359-H'417, L23-L93, L139-L199, L'23-L'199)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1095207-05-8
            PubChem: 135626819
///
ENTRY       D10102                      Drug
NAME        Crenolanib (USAN)
FORMULA     C26H29N5O2
EXACT_MASS  443.2321
MOL_WEIGHT  443.5408
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01361
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     angiogenesis inhibitor
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
INTERACTION  
DBLINKS     CAS: 670220-88-9
            PubChem: 135626820
            ChEBI: 145365
            PDB-CCD: 6T2
            LigandBox: D10102
ATOM        33
            1   C8y C    19.3200  -18.6900
            2   C8y C    19.3200  -20.0900
            3   C8y C    20.5324  -20.7900
            4   C8x C    21.7449  -20.0900
            5   C8x C    21.7449  -18.6900
            6   C8x C    20.5324  -17.9900
            7   C8x C    18.1076  -17.9900
            8   C8x C    16.8951  -18.6900
            9   C8y C    16.8951  -20.0900
            10  N5x N    18.1076  -20.7900
            11  N1y N    20.5324  -22.1898
            12  C1x C    19.3032  -22.8997
            13  C1x C    19.3034  -24.2997
            14  C1y C    20.5159  -24.9996
            15  C1x C    21.7451  -24.2897
            16  C1x C    21.7449  -22.8897
            17  N1a N    20.5160  -26.3900
            18  N4y N    15.6640  -20.8010
            19  C8y C    14.3944  -20.2358
            20  C8y C    13.4645  -21.2687
            21  N5x N    14.1594  -22.4722
            22  C8x C    15.5188  -22.1832
            23  C8x C    13.9617  -18.9044
            24  C8x C    12.5922  -18.6134
            25  C8y C    11.6623  -19.6462
            26  C8x C    12.0950  -20.9777
            27  O2a O    10.3242  -19.3623
            28  C1b C     9.3589  -20.4355
            29  C1z C     8.0105  -20.4296
            30  C1x C     7.0154  -19.4253
            31  O2x O     6.0112  -20.4204
            32  C1x C     7.0062  -21.4246
            33  C1a C     8.5395  -21.7233
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   19  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   20  26 2
            31   25  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   29  32 1
            38   29  33 1
///
ENTRY       D10103                      Drug
NAME        Crenolanib besylate (USAN)
FORMULA     C26H29N5O2. C6H6O3S
EXACT_MASS  601.2359
MOL_WEIGHT  601.7158
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01361
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     angiogenesis inhibitor
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
INTERACTION  
DBLINKS     CAS: 670220-93-6
            PubChem: 135626821
            LigandBox: D10103
ATOM        43
            1   C8y C    29.9600  -17.6400
            2   C8y C    29.9600  -19.0400
            3   C8y C    31.1500  -19.7400
            4   C8x C    32.4100  -19.0400
            5   C8x C    32.4100  -17.6400
            6   C8x C    31.1500  -16.9400
            7   C8x C    28.7700  -16.9400
            8   C8x C    27.5100  -17.6400
            9   C8y C    27.5100  -19.0400
            10  N5x N    28.7700  -19.7400
            11  N1y N    31.1500  -21.1400
            12  C1x C    29.9600  -21.8400
            13  C1x C    29.9600  -23.2400
            14  C1y C    31.1500  -23.9400
            15  C1x C    32.4100  -23.2400
            16  C1x C    32.4100  -21.8400
            17  N1a N    31.1500  -25.3400
            18  N4y N    26.3200  -19.7400
            19  C8y C    25.0600  -19.1800
            20  C8y C    24.0800  -20.2300
            21  N5x N    24.7800  -21.4200
            22  C8x C    26.1800  -21.1400
            23  C8x C    24.5700  -17.8500
            24  C8x C    23.2400  -17.5700
            25  C8y C    22.3300  -18.6200
            26  C8x C    22.7500  -19.9500
            27  O2a O    20.9300  -18.3400
            28  C1b C    20.0200  -19.3900
            29  C1z C    18.6200  -19.3900
            30  C1x C    17.6400  -18.3400
            31  O2x O    16.6600  -19.3900
            32  C1x C    17.6400  -20.3700
            33  C1a C    19.1800  -20.6500
            34  C8x C    35.1400  -21.5600
            35  C8x C    35.1400  -22.9600
            36  C8x C    36.3524  -23.6600
            37  C8x C    37.5649  -22.9600
            38  C8x C    37.5649  -21.5600
            39  C8y C    36.3524  -20.8600
            40  S4a S    36.3524  -19.4602
            41  O1d O    37.7524  -19.4602
            42  O1d O    34.9524  -19.4602
            43  O1d O    36.3524  -18.0602
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20    9  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   19  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   20  26 2
            31   25  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   29  32 1
            38   29  33 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   39  40 1
            46   40  41 2
            47   40  42 2
            48   40  43 1
///
ENTRY       D10104                      Drug
NAME        Dabrafenib mesylate (USAN);
            Dabrafenib mesilate (JAN);
            Tafinlar (TN)
FORMULA     C23H20F3N5O2S2. CH4SO3
EXACT_MASS  615.0892
MOL_WEIGHT  615.6681
CLASS       Antineoplastic
             DG03159  BRAF inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      Therapeutic category: 4291
            ATC code: L01EC02
            Chemical structure group: DG00721
            Product (DG00721): D10104<JP/US>
EFFICACY    Antineoplastic, BRAF kinase inhibitor
  DISEASE   Melanoma (BRAF mutation positive) [DS:H00038]
            Non-small cell lung cancer (BRAF mutation positive) [DS:H00014]
            Anaplastic thyroid cancer (BRAF mutation positive) [DS:H00032]
TARGET      BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  NETWORK   N10007  Kinase inhibitor to BRAF mutation
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
DBLINKS     CAS: 1195768-06-9
            PubChem: 135626822
            ChEBI: 75048
            LigandBox: D10104
ATOM        40
            1   C8y C    29.4000  -20.0900
            2   C8y C    29.4000  -21.4900
            3   C8x C    30.5900  -22.1900
            4   C8x C    31.8500  -21.4900
            5   C8x C    31.8500  -20.0900
            6   C8y C    30.5900  -19.3900
            7   X   F    30.5900  -17.9900
            8   X   F    28.2100  -22.1900
            9   S4a S    28.2100  -19.3900
            10  N1b N    26.9500  -20.0900
            11  C8y C    25.7600  -19.3900
            12  C8x C    25.7600  -17.9900
            13  C8x C    24.5700  -17.2900
            14  C8x C    23.3800  -17.9900
            15  C8y C    23.3800  -19.3900
            16  C8y C    24.5700  -20.0900
            17  X   F    24.5700  -21.4900
            18  C8y C    22.1200  -20.0900
            19  N5x N    21.0000  -19.3200
            20  C8y C    19.8800  -20.0900
            21  S2x S    20.3700  -21.4200
            22  C8y C    21.7000  -21.4200
            23  C8y C    22.6100  -22.5400
            24  C8x C    21.8400  -23.7300
            25  C8x C    22.5400  -24.9900
            26  N5x N    23.9400  -24.9900
            27  C8y C    24.6400  -23.8000
            28  N5x N    24.0100  -22.5400
            29  C1d C    18.5500  -19.7400
            30  C1a C    17.5700  -20.6500
            31  C1a C    18.2700  -18.3400
            32  C1a C    17.2200  -19.3200
            33  N1a N    26.1100  -23.8700
            34  O1d O    27.1600  -18.4100
            35  O1d O    29.1900  -18.4100
            36  S4a S    35.7000  -20.6500
            37  O1d O    35.7000  -19.2500
            38  O1d O    35.7000  -22.0500
            39  O1d O    37.1000  -20.6500
            40  C1a C    34.3000  -20.6500
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   16  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   20  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   27  33 1
            37    9  34 2
            38    9  35 2
            39   36  37 2
            40   36  38 2
            41   36  39 1
            42   36  40 1
///
ENTRY       D10105                      Drug
NAME        Daclatasvir dihydrochloride (USAN);
            Daclatasvir hydrochloride (JAN);
            Daklinza (TN)
FORMULA     C40H50N8O6. 2HCl
EXACT_MASS  810.3387
MOL_WEIGHT  811.7969
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
             DG02887  UGT1A1 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: J05AP07
            Chemical structure group: DG01669
EFFICACY    Antiviral, NS5A inhibitor
TARGET      HCV NS5A [KO:K22275]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Enzyme inhibition: UGT1A1 [HSA:54658]
DBLINKS     CAS: 1009119-65-6
            PubChem: 135626823
            ChEBI: 83800
            LigandBox: D10105
ATOM        56
            1   C8x C    21.4200  -21.4900
            2   C8y C    21.4200  -22.8900
            3   C8x C    22.6100  -23.5900
            4   C8x C    23.8700  -22.8900
            5   C8y C    23.8700  -21.4900
            6   C8x C    22.6100  -20.7900
            7   C8y C    25.0600  -20.7900
            8   C8x C    26.3200  -21.4900
            9   C8x C    27.5800  -20.7900
            10  C8y C    27.5800  -19.3900
            11  C8x C    26.3900  -18.6900
            12  C8x C    25.0600  -19.3900
            13  C8y C    20.2300  -23.5900
            14  C8x C    18.9000  -23.1700
            15  N5x N    18.0600  -24.3600
            16  C8y C    18.9000  -25.4800
            17  N4x N    20.2300  -25.0600
            18  C8y C    28.7700  -18.6900
            19  C8x C    30.1000  -19.1100
            20  N5x N    30.9400  -17.9200
            21  C8y C    30.1000  -16.8000
            22  N4x N    28.7700  -17.2900
            23  C1y C    30.5200  -15.4700
            24  N1y N    31.8500  -15.0500
            25  C1x C    31.8500  -13.6500
            26  C1x C    30.5200  -13.2300
            27  C1x C    29.6800  -14.3500
            28  C5a C    33.0400  -15.7500
            29  O5a O    34.2300  -15.0500
            30  C1c C    33.0400  -17.1500
            31  N1b N    31.8500  -17.8500
            32  C1c C    34.2300  -17.8500
            33  C7a C    31.8500  -19.2500
            34  O7a O    30.6600  -19.9500
            35  O6a O    33.0400  -19.9500
            36  C1a C    30.6600  -21.3500
            37  C1a C    35.4200  -17.1500
            38  C1a C    34.2300  -19.2500
            39  C1y C    18.4800  -26.8100
            40  N1y N    17.1500  -27.2300
            41  C1x C    17.1500  -28.6300
            42  C1x C    18.4800  -29.0500
            43  C1x C    19.3200  -27.9300
            44  C5a C    15.9600  -26.5300
            45  O5a O    14.7700  -27.2300
            46  C1c C    15.9600  -25.1300
            47  C1c C    14.7700  -24.4300
            48  N1b N    17.2200  -24.4300
            49  C7a C    17.2200  -22.9600
            50  O7a O    18.4100  -22.3300
            51  O6a O    15.9600  -22.2600
            52  C1a C    18.4100  -20.9300
            53  C1a C    13.5800  -25.0600
            54  C1a C    14.7700  -22.9600
            55  X   Cl   27.9300  -25.9700
            56  X   Cl   27.9300  -28.1400
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   10  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 1
            26   23  21 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   24  28 1
            33   28  29 2
            34   28  30 1
            35   30  31 1
            36   30  32 1 #Down
            37   31  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 1
            41   32  37 1
            42   32  38 1
            43   39  16 1 #Down
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   39  43 1
            49   44  40 1
            50   44  45 2
            51   44  46 1
            52   46  47 1 #Down
            53   46  48 1
            54   48  49 1
            55   49  50 1
            56   49  51 2
            57   50  52 1
            58   47  53 1
            59   47  54 1
///
ENTRY       D10106                      Drug
NAME        Dalantercept (USAN)
FORMULA     H3206H4960N904O976S38
EXACT_MASS  37714.6535
MOL_WEIGHT  37726.7792
SEQUENCE    DPVKPSRGPL VTCTCESPHC KGPTCRGAWC TVVLVREEGR HPQEERGCGN LHRELCRGRP
            TEFVNHYCCD SHLCNHNVSL VLEATQPPSE QPGTDGQLAT GGGTHTCPPC PAPEALGAPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP VPIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGPFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Disulfide bridge: 13-30, 15-20, 25-48, 56-68, 69-74, 107-107', 110-110', 1442-202, 248-306, 13'-30', 15'-20', 25'-48', 56'-68', 69'-74', 142'-202', 248'-306')
  TYPE      Peptide
EFFICACY    Antineoplastic, Angiogenesis inhibitor
COMMENT     ALK1-Fc fusion protein
TARGET      ACVRL1 [HSA:94] [KO:K13594]
DBLINKS     CAS: 1186210-24-1
            PubChem: 135626824
///
ENTRY       D10107                      Drug
NAME        Dasolampanel (USAN)
FORMULA     C17H20ClN5O3
EXACT_MASS  377.1255
MOL_WEIGHT  377.8254
EFFICACY    Pain relief, AMPA receptor antagonist, Kainate receptor antagonist
COMMENT     Treatment of chronic pain
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 503294-13-1
            PubChem: 135626825
            ChEBI: 177544
            PDB-CCD: SXI
            LigandBox: D10107
ATOM        26
            1   C1y C    20.3112  -21.8514
            2   N1x N    20.3112  -23.2522
            3   C1x C    21.5018  -23.9525
            4   C1y C    22.6925  -23.2522
            5   C1y C    22.6925  -21.8514
            6   C1x C    21.5018  -21.1510
            7   C1x C    23.9532  -23.9525
            8   C1x C    25.1438  -23.2522
            9   C1y C    25.1438  -21.8514
            10  C1x C    23.9532  -21.1510
            11  C6a C    19.0505  -21.1510
            12  O2a O    26.3345  -21.1510
            13  O6a O    17.8598  -21.7814
            14  O6a O    19.0505  -19.7502
            15  C8y C    27.5251  -21.8514
            16  C8x C    27.5251  -23.2522
            17  C8x C    28.7858  -23.9525
            18  C8x C    29.9765  -23.2522
            19  C8y C    29.9765  -21.8514
            20  C8y C    28.7858  -21.1510
            21  C8y C    28.7858  -19.7502
            22  X   Cl   31.1671  -21.1510
            23  N5x N    27.6652  -18.9798
            24  N4x N    29.9765  -18.9798
            25  N5x N    29.5562  -17.6491
            26  N5x N    28.0854  -17.6491
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1 #Down
            13    9  12 1 #Up
            14   11  13 1
            15   11  14 2
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24   19  22 1
            25   23  21 2
            26   21  24 1
            27   24  25 1
            28   25  26 2
            29   23  26 1
///
ENTRY       D10108                      Drug
NAME        Dasolampanel etibutil (USAN)
FORMULA     C23H32ClN5O3
EXACT_MASS  461.2194
MOL_WEIGHT  461.9849
EFFICACY    Pain relief, AMPA receptor antagonist, Kainate receptor antagonist
COMMENT     Treatment of chronic pain
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 503291-52-9
            PubChem: 135626826
            LigandBox: D10108
ATOM        32
            1   C1y C    20.3000  -21.8400
            2   N1x N    20.3000  -23.2400
            3   C1x C    21.4900  -23.9400
            4   C1y C    22.6800  -23.2400
            5   C1y C    22.6800  -21.8400
            6   C1x C    21.4900  -21.1400
            7   C1x C    23.9400  -23.9400
            8   C1x C    25.1300  -23.2400
            9   C1y C    25.1300  -21.8400
            10  C1x C    23.9400  -21.1400
            11  C7a C    19.0400  -21.1400
            12  O2a O    26.3200  -21.1400
            13  O7a O    17.8500  -21.7700
            14  O6a O    19.0400  -19.7400
            15  C8y C    27.5100  -21.8400
            16  C8x C    27.5100  -23.2400
            17  C8x C    28.7700  -23.9400
            18  C8x C    29.9600  -23.2400
            19  C8y C    29.9600  -21.8400
            20  C8y C    28.7700  -21.1400
            21  C8y C    28.7700  -19.7400
            22  X   Cl   31.1500  -21.1400
            23  N5x N    27.6500  -18.9700
            24  N4x N    29.9600  -18.9700
            25  N5x N    29.5400  -17.6400
            26  N5x N    28.0700  -17.6400
            27  C1b C    16.6641  -21.0260
            28  C1c C    15.4345  -21.6768
            29  C1b C    14.2350  -20.9236
            30  C1a C    12.9753  -21.5899
            31  C1b C    15.3824  -23.0999
            32  C1a C    14.1590  -23.7479
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1 #Down
            13    9  12 1 #Up
            14   11  13 1
            15   11  14 2
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24   19  22 1
            25   23  21 2
            26   21  24 1
            27   24  25 1
            28   25  26 2
            29   23  26 1
            30   13  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   28  31 1
            35   31  32 1
///
ENTRY       D10109                      Drug
NAME        Dasolampanel etibutil tosylate (USAN)
FORMULA     C23H32ClN5O3. C7H8O3S
EXACT_MASS  633.2388
MOL_WEIGHT  634.1865
EFFICACY    Pain relief, AMPA receptor antagonist, Kainate receptor antagonist
COMMENT     Treatment of chronic pain
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 503291-53-0
            PubChem: 135626827
            LigandBox: D10109
ATOM        43
            1   C1y C    22.7500  -21.8400
            2   N1x N    22.7500  -23.2400
            3   C1x C    23.9400  -23.9400
            4   C1y C    25.1300  -23.2400
            5   C1y C    25.1300  -21.8400
            6   C1x C    23.9400  -21.1400
            7   C1x C    26.3900  -23.9400
            8   C1x C    27.5800  -23.2400
            9   C1y C    27.5800  -21.8400
            10  C1x C    26.3900  -21.1400
            11  C7a C    21.4900  -21.1400
            12  O2a O    28.7700  -21.1400
            13  O7a O    20.3000  -21.7700
            14  O6a O    21.4900  -19.7400
            15  C8y C    29.9600  -21.8400
            16  C8x C    29.9600  -23.2400
            17  C8x C    31.2200  -23.9400
            18  C8x C    32.4100  -23.2400
            19  C8y C    32.4100  -21.8400
            20  C8y C    31.2200  -21.1400
            21  C8y C    31.2200  -19.7400
            22  X   Cl   33.6000  -21.1400
            23  N5x N    30.1000  -18.9700
            24  N4x N    32.4100  -18.9700
            25  N5x N    31.9900  -17.6400
            26  N5x N    30.5200  -17.6400
            27  C1b C    19.1100  -21.0000
            28  C1c C    17.8500  -21.7000
            29  C1b C    16.6600  -20.9300
            30  C1a C    15.4000  -21.5600
            31  C1b C    17.8500  -23.1000
            32  C1a C    16.5900  -23.7300
            33  C8x C    35.9100  -21.0000
            34  C8x C    35.9100  -22.4000
            35  C8y C    37.1224  -23.1000
            36  C8x C    38.3349  -22.4000
            37  C8x C    38.3349  -21.0000
            38  C8y C    37.1224  -20.3000
            39  S4a S    37.1224  -18.9002
            40  C1a C    37.1224  -24.4998
            41  O1d O    38.5224  -18.9002
            42  O1d O    35.7224  -18.9002
            43  O1d O    37.1224  -17.5002
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1 #Down
            13    9  12 1 #Up
            14   11  13 1
            15   11  14 2
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24   19  22 1
            25   23  21 2
            26   21  24 1
            27   24  25 1
            28   25  26 2
            29   23  26 1
            30   13  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   28  31 1
            35   31  32 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   33  38 1
            42   38  39 1
            43   35  40 1
            44   39  41 2
            45   39  42 2
            46   39  43 1
///
ENTRY       D10110                      Drug
NAME        Delanzomib (USAN)
FORMULA     C21H28BN3O5
EXACT_MASS  413.2122
MOL_WEIGHT  413.2751
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
EFFICACY    Antineoplastic, Proteasome inhibitor
COMMENT     Treatment of multiple myeloma, mantel cell lymphoma
TARGET      PSMB1 [HSA:5689] [KO:K02732]
            PSMB5 [HSA:5693] [KO:K02737]
DBLINKS     CAS: 847499-27-8
            PubChem: 135626828
            ChEBI: 141530
ATOM        30
            1   C8y C    13.8491  -16.5169
            2   C8x C    13.8491  -17.9221
            3   C8x C    15.0660  -18.6247
            4   C8x C    16.2830  -17.9221
            5   C8y C    16.2830  -16.5169
            6   N5x N    15.0660  -15.8143
            7   C8y C    12.6321  -15.8143
            8   C8x C    12.6321  -14.4093
            9   C8x C    11.4151  -13.7067
            10  C8x C    10.1982  -14.4093
            11  C8x C    10.1982  -15.8143
            12  C8x C    11.4151  -16.5169
            13  C5a C    17.5187  -15.8032
            14  N1b N    18.7284  -16.5015
            15  O5a O    17.5184  -14.4092
            16  C1c C    19.9151  -15.8162
            17  C5a C    21.1136  -16.5081
            18  N1b N    22.3059  -15.8195
            19  O5a O    21.1138  -17.9218
            20  C1c C    19.9151  -14.4093
            21  O1a O    18.6805  -13.6963
            22  C1a C    21.1144  -13.7167
            23  C1c C    23.5015  -16.5098
            24  C1b C    24.6953  -15.8204
            25  Z   B    23.5017  -17.9218
            26  O1a O    24.6985  -18.6130
            27  O1a O    22.2647  -18.6364
            28  C1c C    25.8901  -16.5103
            29  C1a C    27.0844  -15.8206
            30  C1a C    25.8903  -17.9219
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   16  14 1 #Up
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   16  20 1
            22   20  21 1 #Down
            23   20  22 1
            24   18  23 1
            25   23  24 1
            26   23  25 1 #Up
            27   25  26 1
            28   25  27 1
            29   24  28 1
            30   28  29 1
            31   28  30 1
///
ENTRY       D10111                      Drug
NAME        Dexmecamylamine (USAN)
FORMULA     C11H21N
EXACT_MASS  167.1674
MOL_WEIGHT  167.2911
REMARK      Chemical structure group: DG01378
EFFICACY    Antidepressant, Nicotinic acetylcholine receptor alpha4/beta2 antagonist
COMMENT     Treatment of major depressive disorder
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 107538-05-6
            PubChem: 135626829
            LigandBox: D10111
ATOM        12
            1   C1z C    25.1047  -20.7675
            2   C1y C    23.9160  -20.0683
            3   C1z C    25.1047  -22.1660
            4   C1x C    23.4265  -21.3968
            5   C1x C    22.6574  -20.7675
            6   C1y C    23.9160  -22.7953
            7   C1x C    22.6574  -22.1660
            8   C1a C    26.2934  -20.0683
            9   C1a C    26.2934  -22.8652
            10  C1a C    25.1047  -23.5645
            11  N1b N    25.1047  -19.3690
            12  C1a C    26.2934  -18.6698
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     5   7 1
            7     6   4 1
            8     6   7 1 #Up
            9     1   8 1 #Up
            10    3   9 1
            11    3  10 1
            12    1  11 1 #Down
            13   11  12 1
///
ENTRY       D10112                      Drug
NAME        Dexmecamylamine hydrochloride (USAN)
FORMULA     C11H21N. HCl
EXACT_MASS  203.1441
MOL_WEIGHT  203.7521
REMARK      Chemical structure group: DG01378
EFFICACY    Antidepressant, Nicotinic acetylcholine receptor alpha4/beta2 antagonist
COMMENT     Treatment of major depressive disorder
TARGET      CHRNA4/CHRNB2 [HSA:1137 1141] [KO:K04806 K04813]
DBLINKS     CAS: 107596-30-5
            PubChem: 135626830
            LigandBox: D10112
ATOM        13
            1   C1z C    25.1300  -20.5100
            2   C1y C    23.9400  -19.8100
            3   C1z C    25.1300  -21.9100
            4   C1x C    23.4500  -21.1400
            5   C1x C    22.6800  -20.5100
            6   C1y C    23.9400  -22.5400
            7   C1x C    22.6800  -21.9100
            8   C1a C    26.3200  -19.8100
            9   C1a C    26.3200  -22.6100
            10  C1a C    25.1300  -23.3100
            11  N1b N    25.1300  -19.1100
            12  C1a C    26.3200  -18.4100
            13  X   Cl   29.6800  -21.5600
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     5   7 1
            7     6   4 1
            8     6   7 1 #Up
            9     1   8 1 #Up
            10    3   9 1
            11    3  10 1
            12    1  11 1 #Down
            13   11  12 1
///
ENTRY       D10113                      Drug
NAME        Dolutegravir sodium (JAN/USAN);
            Tivicay (TN)
FORMULA     C20H18F2N3O5. Na
EXACT_MASS  441.1112
MOL_WEIGHT  441.3606
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
             DG02864  SLC47A1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AJ03
            Chemical structure group: DG00667
            Product (DG00667): D10113<JP/US>
            Product (mixture): D10600<JP/US> D11282<JP/US> D11522<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]; CYP3A4 [HSA:1576]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244]
DBLINKS     CAS: 1051375-19-9
            PubChem: 135626831
            ChEBI: 76007
            LigandBox: D10113
ATOM        31
            1   C8y C    21.5600  -21.8400
            2   N4y N    21.5600  -20.4400
            3   C8x C    22.7500  -19.7400
            4   C8y C    24.0100  -20.4400
            5   C8y C    24.0100  -21.8400
            6   C8y C    22.7500  -22.5400
            7   C5x C    20.3700  -22.5400
            8   N1y N    19.1100  -21.8400
            9   C1y C    19.1100  -20.4400
            10  C1x C    20.3700  -19.7400
            11  C1y C    17.8500  -22.5400
            12  C1x C    16.6600  -21.8400
            13  C1x C    16.6600  -20.4400
            14  O2x O    17.8500  -19.7400
            15  O5x O    20.3700  -23.9400
            16  O1a O    22.7500  -23.9400 #-
            17  O5x O    25.2000  -22.5400
            18  C5a C    25.2000  -19.7400
            19  N1b N    26.3900  -20.4400
            20  O5a O    25.2000  -18.3400
            21  C1b C    27.5800  -19.7400
            22  C8y C    28.7700  -20.4400
            23  C8x C    29.9600  -19.7400
            24  C8x C    31.2200  -20.4400
            25  C8y C    31.2200  -21.8400
            26  C8x C    30.0300  -22.5400
            27  C8y C    28.7700  -21.8400
            28  X   F    27.5800  -22.5400
            29  X   F    32.4100  -22.5400
            30  C1a C    19.1100  -23.2400
            31  Z   Na   24.6400  -24.5700 #+
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    7  15 2
            18    6  16 1
            19    5  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   25  29 1
            33   11  30 1 #Down
///
ENTRY       D10114                      Drug
NAME        Drisapersen (USAN)
FORMULA     C211H275N76O119P19S19
EXACT_MASS  6972.7512
MOL_WEIGHT  6977.6155
SEQUENCE    ucaaggaaga uggcauuucu
REMARK      ATC code: M09AX04
            Chemical structure group: DG01887
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of Duchenne muscular dystrophy
TARGET      DMD [HSA:1756] [KO:K10366] (pre-mRNA exon51)
DBLINKS     CAS: 1251830-50-8
            PubChem: 135626832
///
ENTRY       D10115                      Drug
NAME        Drisapersen sodium (JAN/USAN)
FORMULA     C211H256N76O119P19S19. 19Na
EXACT_MASS  7390.4081
MOL_WEIGHT  7395.2702
REMARK      ATC code: M09AX04
            Chemical structure group: DG01887
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of Duchenne muscular dystrophy
TARGET      DMD [HSA:1756] [KO:K10366] (pre-mRNA exon51)
DBLINKS     CAS: 1181666-20-5
            PubChem: 135626833
///
ENTRY       D10116                      Drug
NAME        Encaleret sulfate (USAN)
FORMULA     (C29H33ClFNO4)2. H2SO4. H2O
EXACT_MASS  1142.3944
MOL_WEIGHT  1144.1498
EFFICACY    Osteoporosis agent
COMMENT     Treatment of osteoporosis
DBLINKS     CAS: 1214922-52-7
            PubChem: 135626834
            LigandBox: D10116
ATOM        78
            1   C8y C     6.1600  -20.6500
            2   C8y C     6.1600  -22.0500
            3   C8x C     7.3500  -22.7500
            4   C8y C     8.5400  -22.0500
            5   C8x C     8.5400  -20.6500
            6   C8x C     7.3500  -19.9500
            7   X   F     4.9000  -22.7500
            8   X   Cl    4.9000  -19.9500
            9   C1b C     9.8000  -22.8200
            10  C1d C    10.9900  -22.1200
            11  N1b N    12.1800  -22.7500
            12  C1b C    13.4400  -22.1200
            13  C1c C    14.6300  -22.7500
            14  C1b C    15.8200  -22.0500
            15  O2a O    17.0100  -22.7500
            16  C1c C    18.2000  -22.0500
            17  C1a C    19.3900  -22.7500
            18  C8y C    18.2000  -20.6500
            19  C8y C    19.3900  -19.9500
            20  C8x C    19.3900  -18.5500
            21  C8x C    18.2000  -17.8500
            22  C8x C    16.9400  -18.5500
            23  C8x C    16.9400  -19.9500
            24  C8y C    20.5800  -20.6500
            25  C8x C    20.5800  -22.0500
            26  C8x C    21.7700  -22.7500
            27  C8y C    23.0300  -22.0500
            28  C8y C    23.0300  -20.6500
            29  C8x C    21.7700  -19.9500
            30  C1a C    24.2200  -19.9500
            31  C6a C    24.2200  -22.7500
            32  O6a O    25.4100  -22.1200
            33  O6a O    24.2200  -24.2200
            34  C1a C    11.6900  -20.8600
            35  C1a C    10.2900  -20.8600
            36  O1a O    14.6300  -24.2200
            37  S4a S    30.7300  -19.9500
            38  O1d O    30.7300  -18.5500
            39  O1d O    30.7300  -21.3500
            40  O1d O    29.3300  -19.9500
            41  O1d O    32.1300  -19.9500
            42  O0  O    31.2900  -23.6600
            43  C8y C     6.1600  -20.6500
            44  C8y C     6.1600  -22.0500
            45  C8x C     7.3500  -22.7500
            46  C8y C     8.5400  -22.0500
            47  C8x C     8.5400  -20.6500
            48  C8x C     7.3500  -19.9500
            49  C1b C     9.8000  -22.8200
            50  C1d C    10.9900  -22.1200
            51  N1b N    12.1800  -22.7500
            52  C1b C    13.4400  -22.1200
            53  C1c C    14.6300  -22.7500
            54  C1b C    15.8200  -22.0500
            55  O2a O    17.0100  -22.7500
            56  C1c C    18.2000  -22.0500
            57  C1a C    19.3900  -22.7500
            58  C8y C    18.2000  -20.6500
            59  C8y C    19.3900  -19.9500
            60  C8x C    19.3900  -18.5500
            61  C8x C    18.2000  -17.8500
            62  C8x C    16.9400  -18.5500
            63  C8x C    16.9400  -19.9500
            64  C8y C    20.5800  -20.6500
            65  C8x C    20.5800  -22.0500
            66  C8x C    21.7700  -22.7500
            67  C8y C    23.0300  -22.0500
            68  C8y C    23.0300  -20.6500
            69  C8x C    21.7700  -19.9500
            70  C1a C    24.2200  -19.9500
            71  C6a C    24.2200  -22.7500
            72  O6a O    25.4100  -22.1200
            73  O6a O    24.2200  -24.2200
            74  O1a O    14.6300  -24.2200
            75  C1a C    11.6900  -20.8600
            76  C1a C    10.2900  -20.8600
            77  X   F     4.9000  -22.7500
            78  X   Cl    4.9000  -19.9500
BOND        80
            1    37  38 2
            2    37  39 2
            3    37  40 1
            4    37  41 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    2   7 1
            12    1   8 1
            13    4   9 1
            14    9  10 1
            15   10  11 1
            16   11  12 1
            17   12  13 1
            18   13  14 1
            19   14  15 1
            20   15  16 1
            21   16  17 1 #Up
            22   16  18 1
            23   18  19 2
            24   19  20 1
            25   20  21 2
            26   21  22 1
            27   22  23 2
            28   18  23 1
            29   19  24 1
            30   24  25 2
            31   25  26 1
            32   26  27 2
            33   27  28 1
            34   28  29 2
            35   24  29 1
            36   28  30 1
            37   27  31 1
            38   31  32 1
            39   31  33 2
            40   10  34 1
            41   10  35 1
            42   13  36 1 #Down
            43   43  44 2
            44   44  45 1
            45   45  46 2
            46   46  47 1
            47   47  48 2
            48   43  48 1
            49   44  77 1
            50   43  78 1
            51   46  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1 #Up
            60   56  58 1
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 2
            66   58  63 1
            67   59  64 1
            68   64  65 2
            69   65  66 1
            70   66  67 2
            71   67  68 1
            72   68  69 2
            73   64  69 1
            74   68  70 1
            75   67  71 1
            76   71  72 1
            77   71  73 2
            78   50  75 1
            79   50  76 1
            80   53  74 1 #Down
BRACKET     1     3.5000  -25.2000    3.5000  -16.4500
            1    27.2300  -16.4500   27.2300  -25.2000
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9  10  11  12  13  14  15  16  17  18
            1   19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  36
            1   34  35   7   8
  REPEAT    1   43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58
            1   59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74
            1   75  76  77  78
///
ENTRY       D10117                      Drug
NAME        Epelsiban (USAN)
FORMULA     C30H38N4O4
EXACT_MASS  518.2893
MOL_WEIGHT  518.6471
REMARK      Chemical structure group: DG01543
EFFICACY    Oxytocin receptor antagonist
COMMENT     Treatment of premature ejaculation
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 872599-83-2
            PubChem: 135626835
            ChEBI: 177448
            LigandBox: D10117
ATOM        38
            1   N1y N    23.3100  -21.2100
            2   C1x C    23.3100  -22.6100
            3   C1x C    24.5224  -23.3100
            4   O2x O    25.7349  -22.6100
            5   C1x C    25.7349  -21.2100
            6   C1x C    24.5224  -20.5100
            7   C5a C    22.0976  -20.5100
            8   C1c C    20.9021  -21.2004
            9   O5a O    22.0975  -19.1102
            10  N1y N    19.7147  -20.5149
            11  C8y C    20.9020  -22.8897
            12  C5x C    18.5235  -21.2029
            13  C1y C    17.3340  -20.5162
            14  O5x O    18.5235  -22.6097
            15  C1y C    19.7145  -19.1102
            16  C1y C    16.1439  -21.2035
            17  N1x N    17.3338  -19.1102
            18  C5x C    18.5658  -18.3986
            19  O5x O    18.5170  -17.0105
            20  C1c C    20.4145  -17.8978
            21  C1b C    21.8398  -17.8974
            22  C1a C    22.5298  -16.7017
            23  C1a C    20.4145  -16.4978
            24  C8y C    19.7106  -23.5778
            25  N5x N    19.7107  -24.9778
            26  C8y C    20.9232  -25.6776
            27  C8x C    22.1147  -24.9896
            28  C8x C    22.1145  -23.5896
            29  C1a C    18.3106  -23.5778
            30  C1a C    20.9233  -27.0900
            31  C1x C    14.8891  -20.6450
            32  C8y C    13.9701  -21.6658
            33  C8y C    14.6569  -22.8552
            34  C1x C    16.0004  -22.5695
            35  C8x C    12.5701  -21.6659
            36  C8x C    11.8702  -22.8783
            37  C8x C    12.5570  -24.0678
            38  C8x C    13.9570  -24.0677
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   10  15 1
            16   13  16 1 #Up
            17   13  17 1
            18   17  18 1
            19   15  18 1
            20   18  19 2
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Up
            25   11  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   11  28 1
            31   24  29 1
            32   26  30 1
            33   16  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   16  34 1
            38   32  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   33  38 2
///
ENTRY       D10118                      Drug
NAME        Epelsiban besylate (USAN)
FORMULA     C30H38N4O4. C6H6O3S
EXACT_MASS  676.2931
MOL_WEIGHT  676.8222
REMARK      Chemical structure group: DG01543
EFFICACY    Oxytocin receptor antagonist
COMMENT     treatment of premature ejaculation
TARGET      OXTR [HSA:5021] [KO:K04229]
DBLINKS     CAS: 1159097-48-9
            PubChem: 135626836
            LigandBox: D10118
ATOM        48
            1   N1y N    16.8700  -20.1600
            2   C1x C    16.8700  -21.5600
            3   C1x C    18.1300  -22.2600
            4   O2x O    19.3200  -21.5600
            5   C1x C    19.3200  -20.1600
            6   C1x C    18.1300  -19.4600
            7   C5a C    15.6800  -19.4600
            8   C1c C    14.4900  -20.1600
            9   O5a O    15.6800  -18.0600
            10  N1y N    13.3000  -19.4600
            11  C8y C    14.4900  -21.8400
            12  C5x C    12.1100  -20.1600
            13  C1y C    10.9200  -19.4600
            14  O5x O    12.1100  -21.5600
            15  C1y C    13.3000  -18.0600
            16  C1y C     9.7300  -20.1600
            17  N1x N    10.9200  -18.0600
            18  C5x C    12.1100  -17.3600
            19  O5x O    12.1100  -15.9600
            20  C1c C    14.0000  -16.8700
            21  C1b C    15.4000  -16.8700
            22  C1a C    16.1000  -15.6800
            23  C1a C    14.0000  -15.4700
            24  C8y C    13.3000  -22.5400
            25  N5x N    13.3000  -23.9400
            26  C8y C    14.4900  -24.6400
            27  C8x C    15.6800  -23.9400
            28  C8x C    15.6800  -22.5400
            29  C1a C    11.9000  -22.5400
            30  C1a C    14.4900  -26.0400
            31  C1x C     8.4700  -19.6000
            32  C8y C     7.5600  -20.6500
            33  C8y C     8.2600  -21.8400
            34  C1x C     9.5900  -21.5600
            35  C8x C     6.1600  -20.6500
            36  C8x C     5.4600  -21.8400
            37  C8x C     6.1600  -23.0300
            38  C8x C     7.5600  -23.0300
            39  C8x C    21.2100  -21.6300
            40  C8x C    21.2100  -23.0300
            41  C8x C    22.4224  -23.7300
            42  C8x C    23.6349  -23.0300
            43  C8x C    23.6349  -21.6300
            44  C8y C    22.4224  -20.9300
            45  S4a S    22.4224  -19.5302
            46  O1d O    23.8224  -19.5302
            47  O1d O    21.0224  -19.5302
            48  O1d O    22.4224  -18.1302
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   10  15 1
            16   13  16 1 #Up
            17   13  17 1
            18   17  18 1
            19   15  18 1
            20   18  19 2
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Up
            25   11  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   11  28 1
            31   24  29 1
            32   26  30 1
            33   16  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   16  34 1
            38   32  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   33  38 2
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   39  44 1
            49   44  45 1
            50   45  46 2
            51   45  47 2
            52   45  48 1
///
ENTRY       D10119                      Drug
NAME        Sonidegib (USAN/INN);
            Erismodegib
FORMULA     C26H26F3N3O3
EXACT_MASS  485.1926
MOL_WEIGHT  485.4982
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01XJ02
            Chemical structure group: DG01854
            Product (DG01854): D10729<US>
EFFICACY    Antineoplastic, Smoothened receptor antagonist
TARGET      SMO [HSA:6608] [KO:K06226]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 956697-53-3
            PubChem: 135626837
            ChEBI: 90863
            LigandBox: D10119
ATOM        35
            1   O2x O    14.2100  -20.3000
            2   C1y C    14.2100  -21.7000
            3   C1x C    15.4224  -22.4000
            4   N1y N    16.6349  -21.7000
            5   C1x C    16.6349  -20.3000
            6   C1y C    15.4224  -19.6000
            7   C1a C    15.4224  -18.2002
            8   C1a C    12.9976  -22.4000
            9   C8y C    17.8660  -22.4110
            10  N5x N    17.8657  -23.7999
            11  C8x C    19.0780  -24.5002
            12  C8y C    20.2906  -23.8005
            13  C8x C    20.2909  -22.4116
            14  C8x C    19.0786  -21.7113
            15  N1b N    21.5097  -24.5047
            16  C5a C    22.7094  -23.8123
            17  C8y C    23.8943  -24.4967
            18  O5a O    22.7100  -22.4003
            19  C8x C    23.8941  -25.8998
            20  C8x C    25.1064  -26.6000
            21  C8x C    26.3190  -25.9002
            22  C8y C    26.3192  -24.4971
            23  C8y C    25.1069  -23.7969
            24  C1a C    25.1072  -22.4002
            25  C8y C    27.5311  -23.7977
            26  C8x C    28.7285  -24.4895
            27  C8x C    29.9411  -23.7898
            28  C8y C    29.9415  -22.3898
            29  C8x C    28.7441  -21.6981
            30  C8x C    27.5315  -22.3977
            31  O2a O    31.1634  -21.6846
            32  C1d C    32.3722  -22.3829
            33  X   F    33.5532  -21.7013
            34  X   F    32.3723  -23.7996
            35  X   F    33.5674  -23.0735
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     2   8 1 #Down
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       D10120                      Drug
NAME        Esomeprazole strontium (USAN);
            Esomeprazole strontium tetrahydrate;
            Esomeprazole strontium (TN)
FORMULA     (C17H18N3O3S)2. 4H2O. Sr
EXACT_MASS  848.1616
MOL_WEIGHT  848.4974
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC05
            Chemical structure group: DG00023
            Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  DISEASE   Gastroesophageal reflux disease [DS:H01602]
            Gastric ulcer [DS:H01634]
            Duodenal ulcer [DS:H01634]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 934714-36-0
            PubChem: 135626838
            LigandBox: D10120
ATOM        53
            1   C8x C    19.5300  -19.3200
            2   C8y C    19.5300  -20.7200
            3   C8x C    20.7900  -21.4200
            4   C8x C    20.7900  -18.6200
            5   C8y C    21.9800  -19.3200
            6   C8y C    21.9800  -20.7200
            7   N5x N    23.3100  -21.2100
            8   C8y C    24.1500  -20.0200
            9   N4x N    23.3100  -18.9000 #-
            10  S4a S    25.5500  -20.0200
            11  C1b C    26.2500  -21.3500
            12  C8y C    27.6500  -21.3500
            13  C8y C    28.3500  -22.5400
            14  C8y C    29.7500  -22.5400
            15  C8y C    30.3800  -21.3500
            16  C8x C    29.7500  -20.0900
            17  N5x N    28.3500  -20.0900
            18  C1a C    31.8500  -21.3500
            19  O2a O    30.4500  -23.7300
            20  C1a C    31.8500  -23.7300
            21  C1a C    27.6500  -23.7300
            22  O3c O    26.2500  -18.9000
            23  O2a O    18.3400  -21.4200
            24  C1a C    17.1500  -20.7200
            25  Z   Sr   36.1200  -19.4600 #2+
            26  O0  O    38.5700  -24.3600
            27  C8x C    19.5300  -19.3200
            28  C8x C    20.7900  -18.6200
            29  C8y C    21.9800  -19.3200
            30  C8y C    21.9800  -20.7200
            31  C8x C    20.7900  -21.4200
            32  C8y C    19.5300  -20.7200
            33  O2a O    18.3400  -21.4200
            34  C1a C    17.1500  -20.7200
            35  N5x N    23.3100  -21.2100
            36  C8y C    24.1500  -20.0200
            37  S4a S    25.5500  -20.0200
            38  C1b C    26.2500  -21.3500
            39  C8y C    27.6500  -21.3500
            40  C8y C    28.3500  -22.5400
            41  C8y C    29.7500  -22.5400
            42  C8y C    30.3800  -21.3500
            43  C8x C    29.7500  -20.0900
            44  N5x N    28.3500  -20.0900
            45  C1a C    31.8500  -21.3500
            46  O2a O    30.4500  -23.7300
            47  C1a C    31.8500  -23.7300
            48  C1a C    27.6500  -23.7300
            49  O3c O    26.2500  -18.9000
            50  N4x N    23.3100  -18.9000 #-
            51  O0  O    38.5700  -24.3600
            52  O0  O    38.5700  -24.3600
            53  O0  O    38.5700  -24.3600
BOND        52
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
            27   32  31 1
            28   33  34 1
            29   36  37 1
            30   31  30 2
            31   37  38 1 #Up
            32   29  28 2
            33   38  39 1
            34   28  27 1
            35   39  40 2
            36   40  41 1
            37   41  42 2
            38   42  43 1
            39   43  44 2
            40   44  39 1
            41   27  32 2
            42   42  45 1
            43   29  30 1
            44   41  46 1
            45   30  35 1
            46   46  47 1
            47   35  36 2
            48   40  48 1
            49   36  50 1
            50   37  49 2
            51   50  29 1
            52   32  33 1
BRACKET     1    14.9800  -25.1300   14.9800  -16.3800
            1    33.8800  -16.3800   33.8800  -25.1300
            1  2
  ORIGINAL  1    1   4   5   6   3   2  23  24   7   8  10  11  12  13  14  15
            1   16  17  18  19  20  21  22   9
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47  48  49  50
            2    36.5400  -25.1300   36.5400  -23.5900
            2    39.1300  -23.5900   39.1300  -25.1300
            2  4
  ORIGINAL  2   26
  REPEAT    2   51  52  53
///
ENTRY       D10121                      Drug
NAME        Evacetrapib (USAN)
FORMULA     C31H36F6N6O2
EXACT_MASS  638.2804
MOL_WEIGHT  638.647
EFFICACY    Antidyslipidemia, Cholesteryl ester transfer protein inhibitor
COMMENT     Treatment of high cholesterol and preventing cardiac events
TARGET      CETP [HSA:1071] [KO:K16835]
DBLINKS     CAS: 1186486-62-3
            PubChem: 135626839
            ChEBI: 188637
            LigandBox: D10121
ATOM        45
            1   C8y C    17.9900  -21.4200
            2   C8x C    17.9900  -22.8200
            3   C8y C    16.8000  -23.5200
            4   C8x C    15.5400  -22.8200
            5   C8y C    15.5400  -21.4200
            6   C8x C    16.8000  -20.7200
            7   C1b C    19.1800  -20.7200
            8   N1c N    20.3700  -21.4200
            9   C8y C    20.3700  -22.8200
            10  N5x N    21.4900  -23.6600
            11  N4y N    21.0700  -24.9200
            12  N5x N    19.7400  -24.9200
            13  N5x N    19.2500  -23.6600
            14  C1a C    21.9100  -26.0400
            15  C1y C    21.5600  -20.7200
            16  C8x C    19.5300  -17.0100
            17  C8y C    18.8300  -18.2700
            18  C8x C    19.5300  -19.4600
            19  C8y C    21.0000  -19.4600
            20  C8y C    21.7000  -18.2000
            21  C8y C    20.9300  -17.0100
            22  N1y N    23.1000  -17.9200
            23  C1x C    24.0800  -18.9000
            24  C1x C    24.0100  -20.3000
            25  C1x C    22.8900  -21.0700
            26  C1a C    17.4300  -18.2700
            27  C1a C    21.6300  -15.7500
            28  C1b C    23.5200  -16.5900
            29  C1y C    24.8500  -16.2400
            30  C1y C    27.3000  -14.8400
            31  C1x C    27.3000  -16.2400
            32  C1x C    26.1100  -16.9400
            33  C1x C    24.8500  -14.8400
            34  C1x C    26.1100  -14.1400
            35  C6a C    28.4900  -14.1400
            36  O6a O    29.6800  -14.8400
            37  O6a O    28.4900  -12.7400
            38  C1d C    16.8000  -24.9200
            39  X   F    18.2000  -24.9200
            40  X   F    15.4000  -24.9200
            41  X   F    16.8000  -26.3200
            42  C1d C    14.3500  -20.7200
            43  X   F    13.0900  -20.0200
            44  X   F    13.6500  -21.9100
            45  X   F    15.0500  -19.5300
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14    9  13 1
            15   11  14 1
            16   15   8 1 #Down
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   23  24 1
            24   24  25 1
            25   22  23 1
            26   19  15 1
            27   20  22 1
            28   25  15 1
            29   17  26 1
            30   21  27 1
            31   22  28 1
            32   29  28 1 #Down
            33   30  31 1
            34   31  32 1
            35   32  29 1
            36   29  33 1
            37   33  34 1
            38   30  34 1
            39   30  35 1 #Up
            40   35  36 2
            41   35  37 1
            42    3  38 1
            43   38  39 1
            44   38  40 1
            45   38  41 1
            46    5  42 1
            47   42  43 1
            48   42  44 1
            49   42  45 1
///
ENTRY       D10122                      Drug
NAME        Fiboflapon sodium (USAN)
FORMULA     C38H42N3O4S. Na
EXACT_MASS  659.2794
MOL_WEIGHT  659.8125
REMARK      Chemical structure group: DG02039
EFFICACY    Anti-inflammatory, Leukotriene synthesis inhibitor
COMMENT     Treatment of asthma and COPD
TARGET      ALOX5AP [HSA:241] [KO:K20735]
DBLINKS     CAS: 1196070-26-4
            PubChem: 135626840
            LigandBox: D10122
ATOM        47
            1   C8y C    20.7900  -19.0400
            2   C8x C    20.7900  -20.4400
            3   C8x C    21.9800  -21.1400
            4   C8y C    23.2400  -20.4400
            5   C8y C    23.2400  -19.0400
            6   C8x C    21.9800  -18.3400
            7   N4y N    24.5700  -20.8600
            8   C8y C    25.3400  -19.7400
            9   C8y C    24.5700  -18.6200
            10  O2a O    19.6000  -18.3400
            11  C1b C    18.4100  -19.0400
            12  C8y C    17.2200  -18.3400
            13  C8x C    17.2200  -16.9400
            14  C8x C    15.9600  -16.2400
            15  C8y C    14.7700  -16.9400
            16  C8x C    14.7700  -18.3400
            17  N5x N    15.9600  -19.0400
            18  C1a C    13.5800  -16.2400
            19  C1b C    24.5700  -22.2600
            20  S2a S    24.5700  -17.2200
            21  C1b C    26.7400  -19.7400
            22  C8y C    25.8300  -22.9600
            23  C8x C    25.8300  -24.3600
            24  C8x C    27.0200  -25.0600
            25  C8y C    28.2100  -24.3600
            26  C8x C    28.2100  -22.9600
            27  C8x C    27.0200  -22.2600
            28  C8y C    29.4700  -25.0600
            29  C8x C    29.4700  -26.4600
            30  N5x N    30.6600  -27.1600
            31  C8y C    31.9200  -26.4600
            32  C8x C    31.9200  -25.0600
            33  C8x C    30.6600  -24.3600
            34  O2a O    33.1100  -27.1600
            35  C1b C    34.3000  -26.4600
            36  C1a C    35.4900  -27.1600
            37  C1d C    23.3800  -16.5200
            38  C1a C    22.1900  -17.2200
            39  C1a C    23.3800  -15.1200
            40  C1a C    22.1900  -15.8200
            41  C1d C    27.4400  -18.5500
            42  C6a C    28.9100  -18.5500
            43  C1a C    26.8100  -17.3600
            44  C1a C    28.1400  -17.3600
            45  O6a O    29.5400  -17.3600 #-
            46  O6a O    29.6100  -19.7400
            47  Z   Na   33.5300  -17.3600 #+
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    7  19 1
            22    9  20 1
            23    8  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   34  35 1
            40   35  36 1
            41   20  37 1
            42   37  38 1
            43   37  39 1
            44   37  40 1
            45   21  41 1
            46   41  42 1
            47   41  43 1
            48   41  44 1
            49   42  45 1
            50   42  46 2
///
ENTRY       D10123                      Drug
NAME        Ficlatuzumab (USAN)
FORMULA     C6446H9954N1718O2026S46
EXACT_MASS  145317.5838
MOL_WEIGHT  145407.292
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      HGF [HSA:3082] [KO:K05460]
DBLINKS     CAS: 1174900-84-5
            PubChem: 135626841
///
ENTRY       D10124                      Drug
NAME        Flanvotumab (USAN)
FORMULA     C6470H9986N1714O2018S46
EXACT_MASS  145453.8626
MOL_WEIGHT  145543.7808
SEQUENCE    (A chain)
            QVQLVQSGSE LKKPGASVKI SCKASGYTFT SYAMNWVRQA PGQGLESMGW INTNTGNPTY
            AQGFTGRFVF SMDTSVSTAY LQISSLKAED TAIYYCAPRY SSSWYLDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (B chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWLMYTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: A22-A96, A146-A202, A222-B215, A228-A'228, A231-A'231, A263-A323, A369-A427, A'22-A'96, A'146-A'202, A'222-B'215, A'263-A'323, A'369-A'427, B23-B88, B135-B195, B'23-B'88, B'135-B'195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of melanoma
DBLINKS     CAS: 1188277-05-5
            PubChem: 135626842
///
ENTRY       D10125                      Drug
NAME        Galeterone (USAN)
FORMULA     C26H32N2O
EXACT_MASS  388.2515
MOL_WEIGHT  388.5451
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01623  Steroid-type antiandrogen
EFFICACY    Antineoplastic, Androgen synthesis inhibitor
COMMENT     Treatment of prostate cancer
TARGET      CYP17A1 [HSA:1586] [KO:K00512]
DBLINKS     CAS: 851983-85-2
            PubChem: 135626843
            ChEBI: 177536
            PDB-CCD: TOK
            LigandBox: D10125
ATOM        29
            1   C1x C    19.6844  -23.3864
            2   C1y C    19.6844  -24.7598
            3   C1x C    20.8518  -25.4464
            4   C2y C    22.0878  -24.7598
            5   C1z C    22.0878  -23.3864
            6   C1x C    20.8518  -22.6997
            7   C2x C    23.2551  -25.4464
            8   C1x C    24.4225  -24.7598
            9   C1y C    24.4225  -23.3864
            10  C1y C    23.2551  -22.6997
            11  C1y C    25.6585  -22.6997
            12  C1z C    25.6585  -21.3264
            13  C1x C    24.4225  -20.6397
            14  C1x C    23.2551  -21.3264
            15  C1x C    27.9932  -22.6997
            16  C2x C    27.9932  -21.3264
            17  C2y C    26.8259  -20.6397
            18  N4y N    26.8259  -19.2663
            19  C8y C    28.1306  -17.4809
            20  C8y C    28.1306  -18.8543
            21  C8x C    29.2979  -19.5410
            22  C8x C    30.5340  -18.8543
            23  C8x C    30.5340  -17.4809
            24  C8x C    29.2979  -16.7943
            25  N5x N    26.8259  -17.0689
            26  C8x C    26.0019  -18.1676
            27  O1a O    18.4922  -25.4416
            28  C1a C    22.0878  -22.0130
            29  C1a C    25.6585  -19.9530
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 2
            20   12  17 1
            21   17  18 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   19  25 1
            29   25  26 2
            30   26  18 1
            31   20  18 1
            32    2  27 1 #Up
            33    5  28 1 #Up
            34   12  29 1 #Up
///
ENTRY       D10126                      Drug
NAME        Ganetespib (USAN)
FORMULA     C20H20N4O3
EXACT_MASS  364.1535
MOL_WEIGHT  364.3978
EFFICACY    Antineoplastic, Hsp 90 inhibitor
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 888216-25-9
            PubChem: 135626844
            ChEBI: 177770
            PDB-CCD: TUH
            LigandBox: D10126
ATOM        27
            1   C8y C    22.8500  -23.3395
            2   C8y C    22.8500  -24.7367
            3   C8x C    24.0376  -25.4353
            4   C8y C    25.2950  -24.7367
            5   C8y C    25.2950  -23.3395
            6   C8x C    24.0376  -22.6409
            7   O1a O    26.4826  -25.4353
            8   O1a O    21.6624  -25.4353
            9   C1c C    21.6624  -22.6409
            10  C1a C    20.4747  -23.3395
            11  C1a C    21.6624  -21.2438
            12  C8y C    26.4826  -22.6409
            13  N5x N    27.8099  -23.0601
            14  N4x N    28.6482  -21.9424
            15  C8y C    27.8099  -20.8246
            16  N4y N    26.4826  -21.2438
            17  C8y C    25.2950  -20.5452
            18  C8x C    25.2950  -19.1480
            19  C8y C    24.1074  -18.4494
            20  C8y C    22.8500  -19.1480
            21  C8x C    22.8500  -20.5452
            22  C8x C    24.1074  -21.2438
            23  C8x C    23.8280  -17.0522
            24  C8x C    22.4308  -16.9125
            25  N4y N    21.8021  -18.2398
            26  C1a C    20.4049  -18.5193
            27  O5x O    28.2371  -19.4943
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11    9  11 1
            12    5  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   12  16 1
            18   17  16 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   19  23 1
            26   23  24 2
            27   24  25 1
            28   20  25 1
            29   25  26 1
            30   15  27 2
///
ENTRY       D10127                      Drug
NAME        Glycerol phenylbutyrate (USAN);
            Ravicti (TN)
FORMULA     C33H38O6
EXACT_MASS  530.2668
MOL_WEIGHT  530.6512
REMARK      ATC code: A16AX09
            Product: D10127<US>
EFFICACY    Urea cycle disorder agent, Nitrogen binding agent
  DISEASE   Urea cycle disorders [DS:H01398]
DBLINKS     CAS: 611168-24-2
            PubChem: 135626845
            LigandBox: D10127
ATOM        39
            1   O7a O    22.1200  -20.5100
            2   C1b C    23.3100  -19.8100
            3   C1c C    24.5700  -20.5100
            4   C1b C    25.7600  -19.8100
            5   O7a O    26.9500  -20.5100
            6   O7a O    24.5700  -21.9100
            7   C7a C    28.2100  -19.8100
            8   C1b C    29.4000  -20.5100
            9   O6a O    28.2100  -18.4100
            10  C1b C    30.5900  -19.8100
            11  C1b C    31.7800  -20.5100
            12  C8y C    32.9700  -19.8100
            13  C8x C    34.1600  -20.5100
            14  C8x C    35.4200  -19.8100
            15  C8x C    35.4200  -18.3400
            16  C8x C    34.1600  -17.7100
            17  C8x C    32.9700  -18.4100
            18  C7a C    20.8600  -19.8100
            19  O6a O    20.8600  -18.4100
            20  C1b C    19.6700  -20.5100
            21  C1b C    18.4800  -19.8100
            22  C1b C    17.2900  -20.5100
            23  C8y C    16.1000  -19.8100
            24  C8x C    16.1000  -18.4100
            25  C8x C    14.9100  -17.6400
            26  C8x C    13.6500  -18.4100
            27  C8x C    13.6500  -19.8100
            28  C8x C    14.9100  -20.5100
            29  C7a C    25.7600  -22.6100
            30  C1b C    27.0200  -21.9100
            31  O6a O    25.7600  -24.0100
            32  C1b C    28.2100  -22.6100
            33  C1b C    29.4000  -21.9100
            34  C8y C    30.5900  -22.6100
            35  C8x C    30.5900  -24.0100
            36  C8x C    31.7800  -24.7100
            37  C8x C    33.0400  -24.0100
            38  C8x C    33.0400  -22.6100
            39  C8x C    31.7800  -21.9100
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18    1  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   23  28 1
            30    6  29 1
            31   29  30 1
            32   29  31 2
            33   30  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   34  39 1
///
ENTRY       D10128                      Drug
NAME        Irdabisant (USAN)
FORMULA     C18H23N3O2
EXACT_MASS  313.179
MOL_WEIGHT  313.3941
REMARK      Chemical structure group: DG01330
EFFICACY    Nootropic, H3 receptor inverse agonist/antagonist
COMMENT     Treatment of cognitive and sleep wake disorders
TARGET      HRH3 [HSA:11255] [KO:K04151]
DBLINKS     CAS: 1005402-19-6
            PubChem: 135626846
            ChEBI: 177564
            LigandBox: D10128
ATOM        23
            1   C8x C    28.6009  -18.2763
            2   C8y C    28.6009  -19.6850
            3   N5x N    29.8209  -20.3894
            4   N4x N    31.0409  -19.6850
            5   C8y C    31.0409  -18.2763
            6   C8x C    29.8209  -17.5719
            7   O5x O    32.2797  -17.5608
            8   C8y C    27.3809  -20.3894
            9   C8x C    26.1779  -19.6947
            10  C8x C    24.9578  -20.3990
            11  C8y C    24.9576  -21.8077
            12  C8x C    26.1606  -22.5024
            13  C8x C    27.3807  -21.7982
            14  O2a O    23.7272  -22.5180
            15  C1b C    22.5107  -21.8157
            16  C1b C    21.3226  -22.5015
            17  C1b C    20.1205  -21.8073
            18  N1y N    18.9253  -22.4973
            19  C1x C    17.5966  -22.1146
            20  C1x C    16.8188  -23.2587
            21  C1x C    17.6665  -24.3517
            22  C1y C    18.9680  -23.8834
            23  C1a C    20.1338  -24.6763
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   22  23 1 #Down
///
ENTRY       D10129                      Drug
NAME        Irdabisant hydrochloride (USAN)
FORMULA     C18H23N3O2. HCl
EXACT_MASS  349.1557
MOL_WEIGHT  349.8551
REMARK      Chemical structure group: DG01330
EFFICACY    Nootropic, H3 receptor inverse agonist/antagonist
COMMENT     Treatment of cognitive and sleep wake disorders
TARGET      HRH3 [HSA:11255] [KO:K04151]
DBLINKS     CAS: 1005398-61-7
            PubChem: 135626847
            LigandBox: D10129
ATOM        24
            1   C8x C    28.6300  -18.2700
            2   C8y C    28.6300  -19.6700
            3   N5x N    29.8200  -20.3700
            4   N4x N    31.0100  -19.6700
            5   C8y C    31.0100  -18.2700
            6   C8x C    29.8200  -17.5700
            7   O5x O    32.2700  -17.5700
            8   C8y C    27.3700  -20.3700
            9   C8x C    26.1800  -19.6700
            10  C8x C    24.9900  -20.3700
            11  C8y C    24.9900  -21.8400
            12  C8x C    26.1800  -22.4700
            13  C8x C    27.3700  -21.7700
            14  O2a O    23.7300  -22.5400
            15  C1b C    22.5400  -21.8400
            16  C1b C    21.3500  -22.4700
            17  C1b C    20.0900  -21.8400
            18  N1y N    18.9000  -22.4700
            19  C1x C    17.5700  -22.1200
            20  C1x C    16.8000  -23.2400
            21  C1x C    17.6400  -24.3600
            22  C1y C    18.9700  -23.8700
            23  C1a C    20.1600  -24.7100
            24  X   Cl   31.2900  -24.6400
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   22  23 1 #Down
///
ENTRY       D10130                      Drug
NAME        Ixazomib (USAN)
FORMULA     C14H19BCl2N2O4
EXACT_MASS  360.0815
MOL_WEIGHT  361.0287
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
REMARK      ATC code: L01XG03
            Chemical structure group: DG01269
            Product (DG01269): D10131<JP/US>
EFFICACY    Antineoplastic, Proteasome inhibitor
COMMENT     Peptide boronic acid analog
            Ixazomib inhibits the chymotrypsin-like subunit (beta 5) of the 20S proteasome reversibly.
TARGET      PSMB5 [HSA:5693] [KO:K02737]
INTERACTION  
DBLINKS     CAS: 1072833-77-2
            PubChem: 135626848
            ChEBI: 90942
            PDB-CCD: 6V8
ATOM        23
            1   C5a C    12.1800  -17.2200
            2   N1b N    13.3924  -17.9200
            3   C8y C    10.9676  -17.9200
            4   O5a O    12.1800  -15.8200
            5   C1b C    14.5879  -17.2296
            6   C5a C    15.7753  -17.9151
            7   N1b N    16.9665  -17.2271
            8   O5a O    15.7755  -19.3198
            9   C1c C    18.1560  -17.9138
            10  C1b C    19.3461  -17.2265
            11  Z   B    18.1562  -19.3198
            12  C1c C    20.5362  -17.9135
            13  C1a C    21.7260  -17.2263
            14  C1a C    20.5364  -19.3198
            15  C8x C     9.7721  -17.2296
            16  C8y C     8.5596  -17.9295
            17  C8x C     8.5594  -19.3295
            18  C8x C     9.7549  -20.0199
            19  C8y C    10.9674  -19.3200
            20  X   Cl   12.1966  -20.0300
            21  X   Cl    7.3284  -17.2185
            22  O1a O    19.3491  -20.0084
            23  O1a O    16.9242  -20.0314
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    3  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    3  19 1
            20   19  20 1
            21   16  21 1
            22   11  22 1
            23   11  23 1
///
ENTRY       D10131                      Drug
NAME        Ixazomib citrate (JAN/USAN);
            Ninlaro (TN)
FORMULA     C20H23BCl2N2O9
EXACT_MASS  516.0874
MOL_WEIGHT  517.1216
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XG03
            Chemical structure group: DG01269
            Product (DG01269): D10131<JP/US>
EFFICACY    Antineoplastic, Proteasome inhibitor
  DISEASE   Multiple myeloma [DS:H00010]
TARGET      PSMB5 [HSA:5693] [KO:K02737]
INTERACTION  
DBLINKS     CAS: 1239908-20-3
            PubChem: 135626849
            ChEBI: 90939
ATOM        34
            1   C5a C    22.1900  -20.4400
            2   N1b N    23.3800  -21.1400
            3   C8y C    20.9300  -21.1400
            4   O5a O    22.1900  -19.0400
            5   C1b C    24.5700  -20.4400
            6   C5a C    25.7600  -21.1400
            7   N1b N    27.0200  -20.4400
            8   O5a O    25.7600  -22.5400
            9   C1c C    28.2100  -21.1400
            10  C1b C    29.4000  -20.4400
            11  Z   B    28.2100  -22.5400
            12  C1c C    30.5900  -21.1400
            13  C1a C    31.7800  -20.4400
            14  C1a C    30.5900  -22.5400
            15  C8x C    19.7400  -20.4400
            16  C8y C    18.5500  -21.1400
            17  C8x C    18.5500  -22.5400
            18  C8x C    19.7400  -23.2400
            19  C8y C    20.9300  -22.5400
            20  X   Cl   22.1900  -23.3100
            21  X   Cl   17.2900  -20.4400
            22  O7x O    27.0774  -23.3629
            23  C7x C    27.5100  -24.6944
            24  C1z C    28.9100  -24.6944
            25  O2x O    29.3426  -23.3629
            26  O6a O    26.6796  -25.8372
            27  C1b C    29.7404  -25.8372
            28  C1b C    28.2681  -25.9542
            29  C6a C    31.1430  -25.8297
            30  C6a C    28.9681  -27.1666
            31  O6a O    31.8514  -27.0416
            32  O6a O    30.3800  -27.1667
            33  O6a O    28.2740  -28.3689
            34  O6a O    31.8381  -24.6108
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    3  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19    3  19 1
            20   19  20 1
            21   16  21 1
            22   11  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   11  25 1
            27   23  26 2
            28   24  27 1
            29   24  28 1
            30   27  29 1
            31   28  30 1
            32   29  31 2
            33   30  32 2
            34   30  33 1
            35   29  34 1
///
ENTRY       D10132                      Drug
NAME        Ixmyelocel-T (USAN)
EFFICACY    Cell-besed therapy
COMMENT     Treatment of severe, chronic diseases including, but not limited to, critical limb ischemia and dilated cardiomyopathy
DBLINKS     PubChem: 135626850
///
ENTRY       D10133                      Drug
NAME        Levomilnacipran hydrochloride (USAN);
            Fetzima (TN)
FORMULA     C15H22N2O. HCl
EXACT_MASS  282.1499
MOL_WEIGHT  282.8089
REMARK      ATC code: N06AX28
            Chemical structure group: DG01387
            Product (DG01387): D10133<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     selective serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
INTERACTION  
DBLINKS     CAS: 175131-60-9
            PubChem: 135626851
            LigandBox: D10133
ATOM        19
            1   C8x C    20.8600  -18.9700
            2   C8x C    20.8600  -20.3700
            3   C8x C    22.0500  -21.0700
            4   C8y C    23.3100  -20.3700
            5   C8x C    23.3100  -18.9700
            6   C8x C    22.0500  -18.2700
            7   C5a C    24.7100  -20.3700
            8   C1x C    23.3100  -22.8200
            9   C1y C    24.7100  -22.8200
            10  C1z C    24.0100  -21.5600
            11  C1b C    25.4100  -24.0100
            12  O5a O    24.7100  -18.9700
            13  N1c N    26.1100  -20.3700
            14  C1b C    26.8100  -19.1800
            15  C1b C    26.8100  -21.5600
            16  C1a C    28.2100  -21.5600
            17  C1a C    28.2100  -19.1800
            18  N1a N    26.8100  -24.0100
            19  X   Cl   31.6400  -24.0100
BOND        19
            1     8  10 1
            2    10   9 1
            3     3   4 2
            4     9  11 1 #Down
            5    10   4 1 #Up
            6    10   7 1 #Down
            7     4   5 1
            8     7  12 2
            9     5   6 2
            10    7  13 1
            11    6   1 1
            12   13  14 1
            13   13  15 1
            14   15  16 1
            15    1   2 2
            16   14  17 1
            17    2   3 1
            18   11  18 1
            19    8   9 1
///
ENTRY       D10134                      Drug
NAME        Lumacaftor (USAN)
FORMULA     C24H18F2N2O5
EXACT_MASS  452.1184
MOL_WEIGHT  452.4069
REMARK      Product (mixture): D10685<US>
EFFICACY    CFTR corrector
COMMENT     CFTR gene mutation: F508del
            Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 936727-05-8
            PubChem: 135626852
            ChEBI: 90951
            PDB-CCD: VX8
            LigandBox: D10134
ATOM        33
            1   C1z C    22.6100  -17.2200
            2   C5a C    23.8000  -16.5200
            3   C8y C    21.4200  -16.5200
            4   N1b N    24.9900  -17.2200
            5   C8y C    26.1800  -16.5200
            6   C8x C    26.1800  -15.1200
            7   C8x C    27.4400  -14.4200
            8   C8y C    28.6300  -15.1200
            9   C8y C    28.6300  -16.5200
            10  N5x N    27.4400  -17.2200
            11  C8y C    29.8200  -17.2200
            12  C8x C    31.0100  -16.5200
            13  C8y C    32.2700  -17.2200
            14  C8x C    32.2700  -18.6200
            15  C8x C    31.0800  -19.3200
            16  C8x C    29.8200  -18.6200
            17  C1a C    29.8200  -14.4200
            18  O5a O    23.8000  -15.1200
            19  C8x C    20.2300  -17.2200
            20  C8y C    18.9700  -16.5200
            21  C8y C    18.9700  -15.1200
            22  C8x C    20.1600  -14.4200
            23  C8x C    21.4200  -15.1200
            24  O2x O    17.6400  -16.9400
            25  C1z C    16.8700  -15.8200
            26  O2x O    17.6400  -14.7000
            27  X   F    15.8200  -16.8000
            28  X   F    15.8200  -14.8400
            29  C6a C    33.4600  -16.5200
            30  O6a O    34.6500  -17.2200
            31  O6a O    33.4600  -15.1200
            32  C1x C    21.9100  -18.4100
            33  C1x C    23.3100  -18.4100
BOND        37
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    8  17 1
            19    2  18 2
            20    3  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25    3  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1
            31   25  28 1
            32   13  29 1
            33   29  30 1
            34   29  31 2
            35   32  33 1
            36   33   1 1
            37    1  32 1
///
ENTRY       D10135                      Drug
NAME        Macitentan (JAN/USAN);
            Opsumit (TN)
FORMULA     C19H20Br2N6O4S
EXACT_MASS  585.9633
MOL_WEIGHT  588.2729
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190
            ATC code: C02KX04
            Product: D10135<JP/US>
EFFICACY    Antihypertensive, Endothelin receptor antagonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Pulmonary arterial hypertension, idiopathic pulmonary fibrosis, oncology
TARGET      EDNR [HSA:1909 1910] [KO:K04197 K04198]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 441798-33-0
            PubChem: 135626853
            ChEBI: 76607
            LigandBox: D10135
ATOM        32
            1   S4a S    26.3200  -21.2800
            2   N1b N    27.5100  -21.9800
            3   N1b N    25.1300  -21.9800
            4   O3c O    27.3000  -20.3000
            5   O3c O    25.3400  -20.3000
            6   C1b C    23.9400  -21.2800
            7   C1b C    22.7500  -21.9800
            8   C1a C    21.5600  -21.2800
            9   C8y C    27.5100  -23.3800
            10  N5x N    26.3200  -24.0800
            11  C8x C    26.3200  -25.4800
            12  N5x N    27.5100  -26.1800
            13  C8y C    28.7000  -25.4800
            14  C8y C    28.7000  -24.0800
            15  C8y C    29.8900  -23.3800
            16  C8x C    31.0800  -24.0800
            17  C8x C    32.3400  -23.3800
            18  C8y C    32.3400  -21.9800
            19  C8x C    31.1500  -21.2800
            20  C8x C    29.8900  -21.9800
            21  X   Br   33.5300  -21.2800
            22  O2a O    29.8900  -26.1800
            23  C1b C    31.0800  -25.4800
            24  C1b C    32.2700  -26.1800
            25  O2a O    33.4600  -25.4800
            26  C8y C    34.6500  -26.1800
            27  N5x N    34.6500  -27.5800
            28  C8x C    35.9100  -28.2800
            29  C8y C    37.1000  -27.5800
            30  C8x C    37.1000  -26.1800
            31  N5x N    35.9100  -25.4800
            32  X   Br   38.2900  -28.2800
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   13  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  32 1
///
ENTRY       D10136                      Drug
NAME        Mapracorat (USAN)
FORMULA     C25H26F4N2O2
EXACT_MASS  462.193
MOL_WEIGHT  462.4798
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Treatment of dermatitis
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 887375-26-0
            PubChem: 135626854
            ChEBI: 177650
            LigandBox: D10136
ATOM        33
            1   C8x C    20.0200  -17.6400
            2   C8y C    20.0200  -19.0400
            3   C8y C    21.2324  -19.7400
            4   N5x N    22.4449  -19.0400
            5   C8y C    22.4449  -17.6400
            6   C8x C    21.2324  -16.9400
            7   C8y C    18.8076  -19.7400
            8   C8x C    18.8076  -21.1400
            9   C8x C    20.0200  -21.8400
            10  C8x C    21.2324  -21.1400
            11  C1a C    23.6760  -16.9290
            12  N1b N    17.6121  -19.0496
            13  C1b C    16.4247  -19.7351
            14  C1d C    15.2335  -19.0471
            15  C1b C    14.0440  -19.7338
            16  C1d C    12.8539  -19.0465
            17  C8y C    11.6638  -19.7335
            18  C8x C    10.4740  -19.0463
            19  C8y C     9.2614  -19.7461
            20  C8x C     9.2612  -21.1461
            21  C8y C    10.4511  -21.8333
            22  C8y C    11.6636  -21.1335
            23  C1x C    10.7420  -23.2028
            24  C1x C    12.1343  -23.3493
            25  O2x O    12.7039  -22.0704
            26  X   F     8.0304  -19.0351
            27  C1a C    13.5539  -17.8340
            28  C1a C    12.1539  -17.8340
            29  C1d C    15.2335  -17.6471
            30  X   F    16.4688  -16.9337
            31  X   F    14.0381  -16.9567
            32  X   F    15.2335  -16.2471
            33  O1a O    15.2335  -20.4471
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    5  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   22  25 1
            29   19  26 1
            30   16  27 1
            31   16  28 1
            32   14  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   14  33 1 #Up
///
ENTRY       D10137                      Drug
NAME        Regorafenib hydrate (JAN);
            Stivarga (TN)
FORMULA     C21H15ClF4N4O3. H2O
EXACT_MASS  500.0874
MOL_WEIGHT  500.8307
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX05
            Chemical structure group: DG00720
            Product (DG00720): D10137<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Colorectal cancer [DS:H00020]
            Gastrotintestinal stromal tumor [DS:H01591]
            Hepatocellular carcinoma [DS:H00048]
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
            PDGFRB [HSA:5159] [KO:K05089]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            KIT (CD117) [HSA:3815] [KO:K05091]
            RET [HSA:5979] [KO:K05126]
            RAF1 [HSA:5894] [KO:K04366]
            BRAF [HSA:673] [KO:K04365]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A9 [HSA:54600]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     PubChem: 135626855
            ChEBI: 68646
            LigandBox: D10137
ATOM        34
            1   O0  O    24.5000  -22.8200
            2   C8y C    23.1700  -19.3900
            3   C8x C    23.1700  -20.7900
            4   C8x C    21.9100  -21.4900
            5   C8y C    20.7200  -20.7900
            6   C8x C    20.7200  -19.3900
            7   C8y C    21.9100  -18.6900
            8   X   Cl   24.3600  -18.6900
            9   N1b N    19.4600  -21.4900
            10  C5a C    18.2700  -20.7900
            11  N1b N    17.0800  -21.4900
            12  O5a O    18.2700  -19.3900
            13  C8y C    15.8900  -20.7900
            14  C8y C    14.7000  -21.4900
            15  C8x C    13.4400  -20.7900
            16  C8y C    13.4400  -19.3900
            17  C8x C    14.6300  -18.6900
            18  C8x C    15.8900  -19.3900
            19  O2a O    12.2500  -18.6900
            20  C8y C    11.0600  -19.3900
            21  C8x C    11.0600  -20.7900
            22  C8x C     9.8000  -21.4900
            23  N5x N     8.6100  -20.7900
            24  C8y C     8.6100  -19.3200
            25  C8x C     9.8000  -18.6200
            26  C5a C     7.4200  -18.6900
            27  N1b N     6.1600  -19.3900
            28  O5a O     7.4200  -17.2900
            29  C1a C     4.9700  -18.6900
            30  X   F    14.7000  -22.8900
            31  C1d C    21.8928  -17.2901
            32  X   F    21.8928  -15.8901
            33  X   F    20.4928  -17.2901
            34  X   F    23.2928  -17.2901
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   13  18 1
            19   16  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   24  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 1
            31   14  30 1
            32    7  31 1
            33   31  32 1
            34   31  33 1
            35   31  34 1
///
ENTRY       D10138                      Drug
NAME        Regorafenib (USAN/INN);
            Stivarga (TN)
FORMULA     C21H15ClF4N4O3
EXACT_MASS  482.0769
MOL_WEIGHT  482.8154
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      ATC code: L01EX05
            Chemical structure group: DG00720
            Product (DG00720): D10137<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
            PDGFRB [HSA:5159] [KO:K05089]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            KIT (CD117) [HSA:3815] [KO:K05091]
            RET [HSA:5979] [KO:K05126]
            RAF1 [HSA:5894] [KO:K04366]
            BRAF [HSA:673] [KO:K04365]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A9 [HSA:54600]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 755037-03-7
            PubChem: 135626856
            ChEBI: 68647
            LigandBox: D10138
ATOM        33
            1   C8y C    29.4700  -16.7300
            2   C8x C    29.4700  -18.1300
            3   C8x C    28.2100  -18.8300
            4   C8y C    27.0200  -18.1300
            5   C8x C    27.0200  -16.7300
            6   C8y C    28.2100  -16.0300
            7   X   Cl   30.6600  -16.0300
            8   N1b N    25.7600  -18.8300
            9   C5a C    24.5700  -18.1300
            10  N1b N    23.3800  -18.8300
            11  O5a O    24.5700  -16.7300
            12  C8y C    22.1900  -18.1300
            13  C8y C    21.0000  -18.8300
            14  C8x C    19.7400  -18.1300
            15  C8y C    19.7400  -16.7300
            16  C8x C    20.9300  -16.0300
            17  C8x C    22.1900  -16.7300
            18  O2a O    18.6200  -16.0300
            19  C8y C    17.4300  -16.7300
            20  C8x C    17.4300  -18.1300
            21  C8x C    16.1700  -18.8300
            22  N5x N    14.9800  -18.1300
            23  C8y C    14.9800  -16.6600
            24  C8x C    16.1700  -15.9600
            25  C5a C    13.7900  -16.0300
            26  N1b N    12.5300  -16.7300
            27  O5a O    13.7900  -14.6300
            28  C1a C    11.3400  -16.0300
            29  X   F    21.0000  -20.2300
            30  C1d C    28.2100  -14.6300
            31  X   F    28.2100  -13.2300
            32  X   F    26.8100  -14.6300
            33  X   F    29.6100  -14.6300
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   23  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   13  29 1
            32    6  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
///
ENTRY       D10139                      Drug
NAME        Vatreptacog alfa (activated) (genetica recombination) (JAN);
            Vatreptacog alfa (activated) (INN)
FORMULA     C1981H3051N561O620S27
EXACT_MASS  45482.6917
MOL_WEIGHT  45511.5633
SEQUENCE    ANAFLXXLRP GSLXRXCKXX QCSFXXARXI FKDAXRTKLF WISYSDGDQC ASSPCQNGGS
            CKDQLQSYIC FCLPAFEGRN CETHKDDQLI CVNENGGCEQ YCSDHTGTKR SCRCHEGYSL
            LADGVSCTPT VEYPCGKIPI LEKRNASKPQ GRIVGGKDCP KGECPWQVLL LVNGAQLCGG
            TLINTIWVVS AAHCFDKIKN WRNLIAVLGE HDLSEHDGDE QSRRVAQVII PSTYVPGTTN
            HDIALLRLHQ PVVLTDHVVP LCLPERTFSE RTLAFVRFSL VSGWGQLLDR GATALVLQVL
            NVPRLMTQDC LQQSRKVGDS PNITEYMFCA GYSDGSKDSC KGDSGGPHAT HYRGTWYLTG
            IVSWGQGCAT VGHFGVYTRV SQYIEWLQKL MRSEPRPGVL LRAPFP
            (Disulfide bridge: 17-22, 50-61, 55-70, 72-81, 91-102, 98-112, 114-127, 135-262, 159-164, 178-194, 310-329, 340-368; Glycosylation site: 52S, 60S, 145N, 322N)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      ATC code: B02BD05
            Chemical structure group: DG00172
            Product (DG00172): D00172<JP/US>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     human FVIIa [HSA:2155] [KO:K01320] analog
            blood coagulation factor VII
INTERACTION  
DBLINKS     CAS: 897936-89-9
            PubChem: 135626857
///
ENTRY       D10140                      Drug
NAME        Niraparib (USAN)
FORMULA     C19H20N4O
EXACT_MASS  320.1637
MOL_WEIGHT  320.3883
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK02
            Chemical structure group: DG03120
            Product (DG03120): D11895<JP/US>
EFFICACY    Antineoplastic, PARP inhibitor
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 1038915-60-4
            PubChem: 135626858
            ChEBI: 176844
            PDB-CCD: 3JD
            LigandBox: D10140
ATOM        24
            1   C8x C     6.9300  -16.1000
            2   C8x C     6.9300  -17.5000
            3   C8x C     8.1424  -18.2000
            4   C8y C     9.3549  -17.5000
            5   C8y C     9.3549  -16.1000
            6   C8y C     8.1424  -15.4000
            7   C8x C    10.6864  -17.9326
            8   N4y N    11.5093  -16.8000
            9   N5x N    10.6864  -15.6674
            10  C5a C     8.1424  -14.0002
            11  O5a O     6.9132  -13.2903
            12  N1a N     9.3380  -13.3098
            13  C8y C    12.8800  -16.8000
            14  C8x C    13.5800  -18.0124
            15  C8x C    14.9800  -18.0124
            16  C8y C    15.6800  -16.8000
            17  C8x C    14.9800  -15.5876
            18  C8x C    13.5800  -15.5876
            19  C1y C    17.0800  -16.8000
            20  C1x C    17.7800  -18.0124
            21  N1x N    19.1800  -18.0124
            22  C1x C    19.8800  -16.8000
            23  C1x C    19.1800  -15.5876
            24  C1x C    17.7800  -15.5876
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 2
            11    6  10 1
            12   10  11 2
            13   10  12 1
            14    8  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   19  16 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
///
ENTRY       D10141                      Drug
NAME        Oclacitinib (USAN)
FORMULA     C15H23N5O2S
EXACT_MASS  337.1572
MOL_WEIGHT  337.4404
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG02005
EFFICACY    Antipruritic, Immunosuppressant (veterinary), Janus kinase (JAK) inhibitor
COMMENT     Treatment of atopic dermatitis and pruritus, veterinary pharmaceutical
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1208319-26-9
            PubChem: 135626859
            LigandBox: D10141
ATOM        23
            1   N4x N    23.5900  -31.7800
            2   C8x C    23.5900  -33.1800
            3   N5x N    24.8024  -33.8800
            4   C8y C    26.0149  -33.1800
            5   C8y C    26.0149  -31.7800
            6   C8y C    24.8024  -31.0800
            7   N1c N    24.8024  -29.6802
            8   C1y C    23.5732  -28.9703
            9   C1a C    25.9980  -28.9898
            10  C1x C    23.5735  -27.5801
            11  C1x C    22.3612  -26.8799
            12  C1y C    21.1486  -27.5796
            13  C1x C    21.1483  -28.9698
            14  C1x C    22.3606  -29.6701
            15  C1b C    19.9300  -26.8757
            16  S4a S    18.7307  -27.5680
            17  N1b N    17.5456  -26.8835
            18  C1a C    16.3529  -27.5719
            19  N5x N    27.3464  -33.6126
            20  C8x C    28.1693  -32.4800
            21  C8x C    27.3464  -31.3474
            22  O3c O    18.0307  -28.7804
            23  O3c O    19.4307  -28.7804
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1 #Down
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   12  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    4  19 2
            21   19  20 1
            22   20  21 2
            23    5  21 1
            24   16  22 2
            25   16  23 2
///
ENTRY       D10142                      Drug
NAME        Oclacitinib maleate (USAN)
FORMULA     C15H23N5O2S. C4H4O4
EXACT_MASS  453.1682
MOL_WEIGHT  453.5126
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG02005
EFFICACY    Antipruritic, Immunosuppressant (veterinary), Janus kinase (JAK) inhibitor
COMMENT     Treatment of atopic dermatitis and pruritus, veterinary pharmaceutical
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1208319-27-0
            PubChem: 135626860
            LigandBox: D10142
ATOM        31
            1   N4x N    25.9000  -22.5400
            2   C8x C    25.9000  -23.9400
            3   N5x N    27.0900  -24.6400
            4   C8y C    28.3500  -23.9400
            5   C8y C    28.3500  -22.5400
            6   C8y C    27.0900  -21.8400
            7   N1c N    27.0900  -20.4400
            8   C1y C    25.9000  -19.7400
            9   C1a C    28.2800  -19.7400
            10  C1x C    25.9000  -18.3400
            11  C1x C    24.6400  -17.6400
            12  C1y C    23.4500  -18.3400
            13  C1x C    23.4500  -19.7400
            14  C1x C    24.6400  -20.4400
            15  C1b C    22.1900  -17.6400
            16  S4a S    21.0000  -18.3400
            17  N1b N    19.8100  -17.6400
            18  C1a C    18.6200  -18.3400
            19  N5x N    29.6800  -24.3600
            20  C8x C    30.4500  -23.2400
            21  C8x C    29.6800  -22.1200
            22  O3c O    20.3000  -19.5300
            23  O3c O    21.7000  -19.5300
            24  C2b C    34.8600  -20.7900
            25  C2b C    36.2600  -20.7900
            26  C6a C    36.9600  -22.0024
            27  C6a C    34.1600  -22.0024
            28  O6a O    38.3598  -22.0024
            29  O6a O    36.2696  -23.1979
            30  O6a O    32.7602  -22.0024
            31  O6a O    34.8504  -23.1979
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1 #Down
            9     7   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    8  14 1
            16   12  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    4  19 2
            21   19  20 1
            22   20  21 2
            23    5  21 1
            24   16  22 2
            25   16  23 2
            26   24  25 2
            27   25  26 1
            28   24  27 1
            29   26  28 2
            30   26  29 1
            31   27  30 1
            32   27  31 2
///
ENTRY       D10143                      Drug
NAME        Ondelopran (USAN/INN);
            Odelepran
FORMULA     C20H24FN3O3
EXACT_MASS  373.1802
MOL_WEIGHT  373.4213
REMARK      Chemical structure group: DG01756
EFFICACY    Antialcohol dependence
COMMENT     opioid modulator
            Treatment of alcohol dependence
DBLINKS     CAS: 676501-25-0
            PubChem: 135626861
            LigandBox: D10143
ATOM        27
            1   O2x O    11.7600  -17.5000
            2   C1x C    11.7600  -18.9000
            3   C1x C    12.9724  -19.6000
            4   C1y C    14.1849  -18.9000
            5   C1x C    14.1849  -17.5000
            6   C1x C    12.9724  -16.8000
            7   C1b C    15.4160  -19.6110
            8   C1b C    16.6212  -18.9153
            9   N1b N    17.8035  -19.5981
            10  C1b C    18.9975  -18.9088
            11  C8y C    20.1854  -19.5948
            12  C8x C    20.1854  -20.9998
            13  C8y C    21.3978  -21.6998
            14  C8y C    22.6103  -20.9998
            15  C8x C    22.6103  -19.5948
            16  C8x C    21.3979  -18.8948
            17  X   F    21.3978  -23.0998
            18  O2a O    23.8226  -21.6998
            19  C8y C    25.0179  -21.0095
            20  C8x C    26.2053  -21.6950
            21  C8x C    27.4177  -20.9950
            22  C8y C    27.4177  -19.5950
            23  C8x C    26.2303  -18.9095
            24  N5x N    25.0179  -19.6095
            25  C5a C    28.6445  -18.8865
            26  N1a N    29.8519  -19.5834
            27  O5a O    28.6442  -17.5001
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D10144                      Drug
NAME        Ondelopran hydrochloride (USAN);
            Odelepran hydrochloride
FORMULA     C20H24FN3O3. HCl
EXACT_MASS  409.1568
MOL_WEIGHT  409.8822
REMARK      Chemical structure group: DG01756
EFFICACY    Antialcohol dependence
COMMENT     Treatment of alcohol dependence
DBLINKS     CAS: 1179819-25-0
            PubChem: 135626862
            LigandBox: D10144
ATOM        28
            1   O2x O    15.4700  -18.6900
            2   C1x C    15.4700  -20.0900
            3   C1x C    16.6600  -20.7900
            4   C1y C    17.8500  -20.0900
            5   C1x C    17.8500  -18.6900
            6   C1x C    16.6600  -17.9900
            7   C1b C    19.1100  -20.7900
            8   C1b C    20.3000  -20.0900
            9   N1b N    21.4900  -20.7900
            10  C1b C    22.6800  -20.0900
            11  C8y C    23.8700  -20.7900
            12  C8x C    23.8700  -22.1900
            13  C8y C    25.1300  -22.8900
            14  C8y C    26.3200  -22.1900
            15  C8x C    26.3200  -20.7900
            16  C8x C    25.1300  -20.0900
            17  X   F    25.1300  -24.2900
            18  O2a O    27.5800  -22.8900
            19  C8y C    28.7700  -22.1900
            20  C8x C    29.9600  -22.8900
            21  C8x C    31.1500  -22.1900
            22  C8y C    31.1500  -20.7900
            23  C8x C    29.9600  -20.0900
            24  N5x N    28.7700  -20.7900
            25  C5a C    32.4100  -20.0900
            26  N1a N    33.6000  -20.7900
            27  O5a O    32.4100  -18.6900
            28  X   Cl   33.6700  -24.3600
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D10145                      Drug
NAME        Olodaterol (USAN/INN);
            Striverdi respimat (TN)
FORMULA     C21H26N2O5
EXACT_MASS  386.1842
MOL_WEIGHT  386.4415
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03185  UGT1A7 substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: R03AC19
            Chemical structure group: DG01058
            Product (DG01058): D10020<US>
            Product (mixture): D10744<JP/US>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP2C8 [HSA:1558], UGT2B7 [HSA:7364], UGT1A1 [HSA:54658], UGT1A7 [HSA:54577], UGT1A9 [HSA:54600]
INTERACTION  
DBLINKS     CAS: 868049-49-4
            PubChem: 135626863
            ChEBI: 82700
            LigandBox: D10145
ATOM        28
            1   C5x C    11.4100  -18.6200
            2   N1x N    11.4100  -17.2200
            3   C8y C    12.6000  -16.5200
            4   C8y C    13.7900  -17.2200
            5   O2x O    13.7900  -18.6200
            6   C1x C    12.6000  -19.3200
            7   C8x C    12.6000  -15.1200
            8   C8y C    13.7900  -14.4200
            9   C8x C    15.0500  -15.1200
            10  C8y C    15.0500  -16.5200
            11  O5x O    10.1500  -19.3200
            12  O1a O    13.7900  -13.0200
            13  C1c C    16.2400  -17.2200
            14  C1b C    17.4300  -16.5200
            15  O1a O    16.2400  -18.6200
            16  N1b N    18.6200  -17.2200
            17  C1d C    19.8100  -16.5200
            18  C1b C    21.0000  -17.2200
            19  C8y C    22.2600  -16.5200
            20  C1a C    19.1100  -15.3300
            21  C1a C    20.5100  -15.3300
            22  C8x C    22.2600  -15.1200
            23  C8x C    23.4500  -14.4200
            24  C8y C    24.6400  -15.1200
            25  C8x C    24.6400  -16.5200
            26  C8x C    23.4500  -17.2200
            27  O2a O    25.9000  -14.4200
            28  C1a C    27.0900  -15.1200
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    4  10 2
            12    1  11 2
            13    8  12 1
            14   10  13 1
            15   13  14 1
            16   13  15 1 #Down
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   17  20 1
            22   17  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   19  26 1
            29   24  27 1
            30   27  28 1
///
ENTRY       D10146                      Drug
NAME        Orteronel (JAN/USAN)
FORMULA     C18H17N3O2
EXACT_MASS  307.1321
MOL_WEIGHT  307.3465
EFFICACY    Antineoplastic, Androgen synthesis inhibitor
COMMENT     Treatment of prostate cancer
TARGET      CYP17A1 [HSA:1586] [KO:K00512]
DBLINKS     CAS: 566939-85-3
            PubChem: 135626864
            PDB-CCD: 7D6
            LigandBox: D10146
ATOM        23
            1   C8x C    20.5800  -25.7600
            2   C8y C    20.5800  -24.3600
            3   N4y N    19.2500  -23.9400
            4   C8x C    18.4100  -25.0600
            5   N5x N    19.2500  -26.1800
            6   C1z C    21.4200  -23.2400
            7   C1x C    20.5800  -22.1200
            8   C1x C    19.2500  -22.5400
            9   C8y C    25.0600  -22.5400
            10  C8y C    25.0600  -21.1400
            11  C8x C    23.8700  -20.4400
            12  C8x C    22.6100  -21.1400
            13  C8y C    22.6100  -22.5400
            14  C8x C    23.8700  -23.2400
            15  C8x C    26.2500  -23.2400
            16  C8x C    27.5100  -22.5400
            17  C8y C    27.5100  -21.1400
            18  C8x C    26.2500  -20.4400
            19  C5a C    28.7000  -20.4400
            20  N1b N    29.9600  -21.1400
            21  C1a C    31.1500  -20.3700
            22  O5a O    28.7000  -19.0400
            23  O1a O    22.3300  -24.2900
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     7   8 1
            9     3   8 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    9  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   10  18 1
            21    6  13 1 #Down
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   19  22 2
            26    6  23 1 #Up
///
ENTRY       D10147                      Drug
NAME        Pasireotide (USAN)
FORMULA     C58H66N10O9
EXACT_MASS  1046.5014
MOL_WEIGHT  1047.2062
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB05
            Chemical structure group: DG00503
            Product (DG00503): D10497<US> D10566<JP/US>
EFFICACY    Antisecretory, Somatostatin receptor agonist
COMMENT     Inhibition of endocrine and exocrine secreation and proliferateion
TARGET      SSTR1 [HSA:6751] [KO:K04217]
            SSTR2 [HSA:6752] [KO:K04218]
            SSTR3 [HSA:6753] [KO:K04219]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     CAS: 396091-73-9
            PubChem: 135626865
            ChEBI: 72312
            LigandBox: D10147
ATOM        77
            1   C1y C    34.6500  -32.1300
            2   C1b C    35.8400  -32.8300
            3   N1x N    33.4600  -32.8300
            4   C5x C    34.6500  -30.7300
            5   C1b C    37.0300  -32.1300
            6   C1b C    38.2200  -32.8300
            7   C1b C    39.4100  -32.1300
            8   N1a N    40.6000  -32.8300
            9   N1x N    35.8400  -30.0300
            10  O5x O    33.4600  -30.0300
            11  C5x C    32.2700  -32.1300
            12  C1y C    31.0800  -32.8300
            13  O5x O    32.2700  -30.7300
            14  N1x N    29.8900  -32.1300
            15  C1b C    31.0800  -34.2300
            16  C8y C    32.2700  -34.9300
            17  C8y C    32.6900  -36.2600
            18  C8y C    34.0900  -36.2600
            19  N4x N    34.5100  -34.9300
            20  C8x C    33.3900  -34.0900
            21  C8x C    31.9900  -37.4500
            22  C8x C    32.6900  -38.7100
            23  C8x C    34.0900  -38.7100
            24  C8x C    34.7900  -37.4500
            25  C1y C    35.8400  -28.6300
            26  C1b C    37.0300  -27.9300
            27  C5x C    34.6500  -27.9300
            28  O5x O    33.4600  -28.6300
            29  N1x N    34.6500  -26.5300
            30  C8y C    38.2200  -28.6300
            31  C8x C    38.2200  -30.0300
            32  C8x C    39.4800  -30.7300
            33  C8y C    40.6700  -30.0300
            34  C8x C    40.6700  -28.6300
            35  C8x C    39.4800  -27.9300
            36  O2a O    41.8600  -30.7300
            37  C1b C    43.0500  -30.0300
            38  C8y C    44.2400  -30.7300
            39  C8x C    44.2400  -32.1300
            40  C8x C    45.5000  -32.8300
            41  C8x C    46.6900  -32.1300
            42  C8x C    46.6900  -30.7300
            43  C8x C    45.5000  -30.0300
            44  C1y C    33.4600  -25.8300
            45  C5x C    32.2700  -26.5300
            46  C1b C    33.4600  -24.4300
            47  C8y C    34.6500  -23.7300
            48  C8x C    35.8400  -24.4300
            49  C8x C    37.1000  -23.7300
            50  C8x C    37.1000  -22.3300
            51  C8x C    35.9100  -21.6300
            52  C8x C    34.6500  -22.3300
            53  N1y N    31.0800  -25.8300
            54  O5x O    32.2700  -27.9300
            55  C5x C    29.8900  -30.7300
            56  O5x O    31.0800  -30.0300
            57  C1y C    28.7000  -30.0300
            58  C8y C    27.5100  -30.7300
            59  N1x N    28.7000  -28.6300
            60  C8x C    26.3200  -30.0300
            61  C8x C    25.0600  -30.7300
            62  C8x C    25.0600  -32.1300
            63  C8x C    26.2500  -32.8300
            64  C8x C    27.5100  -32.1300
            65  C5x C    29.8900  -27.9300
            66  O5x O    31.0800  -28.6300
            67  C1y C    29.8900  -26.5300
            68  C1x C    30.9400  -24.5700
            69  C1x C    28.9001  -25.5401
            70  C1y C    29.5424  -24.2578
            71  O7a O    28.9537  -23.0187
            72  C7a C    27.5852  -23.0490
            73  O6a O    26.8486  -21.8362
            74  N1b N    26.9191  -24.2642
            75  C1b C    25.5500  -24.2950
            76  C1b C    24.8796  -25.5191
            77  N1a N    23.4500  -25.5506
BOND        84
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     4   9 1
            9     4  10 2
            10    3  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   16  20 2
            21   17  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   18  24 2
            26    9  25 1
            27   25  26 1
            28   25  27 1
            29   27  28 2
            30   27  29 1
            31   26  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   30  35 1
            38   33  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   29  44 1
            48   44  45 1
            49   44  46 1
            50   46  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   51  52 2
            56   47  52 1
            57   45  53 1
            58   45  54 2
            59   14  55 1
            60   55  56 2
            61   55  57 1
            62   57  58 1
            63   57  59 1
            64   58  60 2
            65   60  61 1
            66   61  62 2
            67   62  63 1
            68   63  64 2
            69   58  64 1
            70   59  65 1
            71   65  66 2
            72   65  67 1
            73   53  67 1
            74   53  68 1
            75   67  69 1
            76   69  70 1
            77   68  70 1
            78   70  71 1 #Up
            79   71  72 1
            80   72  73 2
            81   72  74 1
            82   74  75 1
            83   75  76 1
            84   76  77 1
///
ENTRY       D10148                      Drug
NAME        Patiromer (USAN)
FORMULA     [(C3H2FO2)91. (C10H10)4. (C8H14)5]n
REMARK      Chemical structure group: DG02805
            Product (DG02805): D11037<US>
EFFICACY    Antihyperkalemic
COMMENT     potassium binding polymer
            Treatment of hyperkalemia
DBLINKS     CAS: 1260643-52-4
            PubChem: 135626866
///
ENTRY       D10149                      Drug
NAME        Patiromer calcium (USAN)
FORMULA     [(C3H2FO2)182. (C10H10)8. (C8H14)10. Ca91]n
REMARK      ATC code: V03AE09
            Chemical structure group: DG02805
            Product (DG02805): D11037<US>
EFFICACY    Antihyperkalemic
COMMENT     potassium binding polymer
            Treatment of hyperkalemia
DBLINKS     CAS: 1208912-84-8
            PubChem: 135626867
///
ENTRY       D10150                      Drug
NAME        Pegnivacogin sodium (USAN)
FORMULA     C327H391F11N114Na31O213P31. (C2H4O)n
REMARK      Chemical structure group: DG01399
EFFICACY    Anticoagulant
COMMENT     RNA aptamer
TARGET      F9 [HSA:2158] [KO:K01321]
DBLINKS     PubChem: 135626868
///
ENTRY       D10151                      Drug
NAME        Plazomicin (USAN)
FORMULA     C25H48N6O10
EXACT_MASS  592.3432
MOL_WEIGHT  592.6828
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB14
            Chemical structure group: DG01833
            Product (DG01833): D10655<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1154757-24-0
            PubChem: 135626869
            PDB-CCD: EDS
            LigandBox: D10151
ATOM        41
            1   C1x C    18.3400  -25.8300
            2   C1z C    18.3400  -27.2300
            3   C1y C    19.5524  -27.9300
            4   C1y C    20.7649  -27.2300
            5   C1y C    20.7649  -25.8300
            6   O2x O    19.5524  -25.1300
            7   O2a O    21.9960  -25.1190
            8   O1a O    21.9960  -27.9410
            9   N1b N    19.5524  -29.3298
            10  O1a O    16.9400  -27.2300
            11  C1a C    17.6400  -28.4424
            12  C1a C    18.3232  -30.0397
            13  C1y C    23.2084  -24.4190
            14  C1y C    24.4492  -25.1355
            15  C1x C    25.6617  -24.4356
            16  C1y C    25.6619  -23.0356
            17  C1y C    24.4211  -22.3191
            18  C1y C    23.2086  -23.0190
            19  N1b N    24.4490  -26.5299
            20  O1a O    22.0246  -22.3351
            21  N1a N    26.8978  -22.3220
            22  C5a C    25.6471  -27.2219
            23  C1c C    26.8358  -26.5358
            24  O5a O    25.6470  -28.6297
            25  C1b C    28.0262  -27.2234
            26  O1a O    26.8361  -25.1302
            27  C1b C    29.2162  -26.5366
            28  N1a N    30.4060  -27.2238
            29  O2a O    24.4213  -20.9300
            30  C1y C    25.6404  -20.2264
            31  O2x O    26.8389  -20.9188
            32  C2y C    28.0515  -20.2191
            33  C2x C    28.0518  -18.8191
            34  C1x C    26.8533  -18.1267
            35  C1y C    25.6407  -18.8264
            36  N1a N    24.4146  -18.1180
            37  C1b C    29.2824  -20.9301
            38  N1b N    29.2821  -22.3298
            39  C1b C    30.4778  -23.0206
            40  C1b C    31.6654  -22.3352
            41  O1a O    32.8563  -23.0232
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     4   8 1 #Down
            9     3   9 1 #Up
            10    2  10 1 #Up
            11    2  11 1 #Down
            12    9  12 1
            13   13   7 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   18  20 1 #Up
            22   16  21 1 #Up
            23   19  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   23  26 1 #Up
            28   25  27 1
            29   27  28 1
            30   17  29 1 #Down
            31   30  29 1 #Down
            32   30  31 1
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   30  35 1
            38   35  36 1 #Down
            39   32  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
///
ENTRY       D10152                      Drug
NAME        Prucalopride succinate (USAN);
            Motegrity (TN);
            Resolor (TN)
FORMULA     C18H26ClN3O3. C4H6O4
EXACT_MASS  485.1929
MOL_WEIGHT  485.9584
CLASS       Gastrointestinal agent
             DG01770  Laxative
REMARK      ATC code: A06AX05
            Chemical structure group: DG00080
            Product (DG00080): D10152<US>
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of chronic idiopathic constipation
TARGET      HTR4 [HSA:3360] [KO:K04160]
INTERACTION  
DBLINKS     CAS: 179474-85-2
            PubChem: 135626870
            LigandBox: D10152
ATOM        33
            1   O6a O    23.6025  -14.2002
            2   C6a C    24.8204  -14.9034
            3   C1b C    26.0213  -14.2099
            4   O6a O    24.8205  -16.3096
            5   C1b C    27.2141  -14.8985
            6   C6a C    28.4107  -14.2074
            7   O6a O    29.6056  -14.8972
            8   O6a O    28.4107  -12.7942
            9   C8y C    14.4200  -17.0800
            10  C8y C    14.4200  -15.6800
            11  C8y C    15.6100  -14.9800
            12  C8y C    16.8700  -15.6800
            13  C8y C    16.8700  -17.0800
            14  C8x C    15.6100  -17.7800
            15  C1x C    16.1700  -13.5800
            16  C1x C    17.5000  -13.5800
            17  O2x O    17.9900  -14.8400
            18  N1a N    13.1600  -14.9800
            19  X   Cl   13.1600  -17.7800
            20  C5a C    18.0600  -17.8500
            21  N1b N    19.3200  -17.1500
            22  O5a O    18.0600  -19.2500
            23  C1y C    20.5100  -17.7800
            24  C1x C    21.7000  -17.1500
            25  C1x C    22.8900  -17.8500
            26  N1y N    22.8900  -19.2500
            27  C1x C    21.7000  -19.9500
            28  C1x C    20.5100  -19.2500
            29  C1b C    24.1500  -19.9500
            30  C1b C    25.3400  -19.2500
            31  C1b C    26.5300  -19.9500
            32  O2a O    27.7200  -19.2500
            33  C1a C    28.9100  -19.9500
BOND        34
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   10  18 1
            19    9  19 1
            20   13  20 1
            21   20  21 1
            22   20  22 2
            23   21  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   26  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
///
ENTRY       D10153                      Drug
NAME        Radavirsen (USAN)
FORMULA     C253H398N116O87P20
EXACT_MASS  7072.5038
MOL_WEIGHT  7076.0675
EFFICACY    Antiviral, Translation inhibitor, M1 and M2 protein inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of seasonal and pandemic influenza
TARGET      Influenza A virus M1 [KO:K19393]
            Influenza A virus M2 [KO:K19394]
DBLINKS     CAS: 1228284-45-4
            PubChem: 135626871
///
ENTRY       D10154                      Drug
NAME        Rigosertib (USAN)
FORMULA     C21H25NO8S
EXACT_MASS  451.1301
MOL_WEIGHT  451.4901
REMARK      Chemical structure group: DG01416
EFFICACY    Antineoplastic, Polo-like kinase inhibitor
TARGET      PLK1 [HSA:5347] [KO:K06631]
            phosphatidylinositol 3-kinases
DBLINKS     CAS: 592542-59-1
            PubChem: 135626872
            ChEBI: 145417
            PDB-CCD: 6FS
            LigandBox: D10154
ATOM        31
            1   C8y C    15.6100  -17.2200
            2   C8x C    15.6100  -18.6200
            3   C8y C    16.8224  -19.3200
            4   C8y C    18.0349  -18.6200
            5   C8y C    18.0349  -17.2200
            6   C8x C    16.8224  -16.5200
            7   O2a O    19.2660  -16.5090
            8   C1a C    19.2657  -15.1201
            9   C2b C    19.2660  -19.3310
            10  C2b C    20.4712  -18.6353
            11  S4a S    21.6535  -19.3181
            12  C1b C    22.8475  -18.6288
            13  C8y C    24.0354  -19.3148
            14  C8x C    24.0354  -20.7198
            15  C8x C    25.2478  -21.4198
            16  C8y C    26.4603  -20.7198
            17  C8y C    26.4603  -19.3148
            18  C8x C    25.2479  -18.6148
            19  N1b N    27.6703  -18.6163
            20  C1b C    28.8690  -19.3086
            21  C6a C    30.0548  -18.6240
            22  O6a O    31.2467  -19.3125
            23  O6a O    30.0550  -17.2202
            24  O2a O    27.6726  -21.4198
            25  C1a C    28.8679  -20.7295
            26  O2a O    14.3976  -16.5200
            27  C1a C    13.2021  -17.2104
            28  O2a O    16.8224  -20.7198
            29  C1a C    15.5932  -21.4297
            30  O3c O    20.6636  -20.3081
            31  O3c O    22.3535  -20.5306
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   16  24 1
            26   24  25 1
            27    1  26 1
            28   26  27 1
            29    3  28 1
            30   28  29 1
            31   11  30 2
            32   11  31 2
///
ENTRY       D10155                      Drug
NAME        Rigosertib sodium (JAN/USAN)
FORMULA     C21H24NO8S. Na
EXACT_MASS  473.112
MOL_WEIGHT  473.4719
REMARK      Chemical structure group: DG01416
EFFICACY    Antineoplastic, Polo-like kinase inhibitor
TARGET      PLK1 [HSA:5347] [KO:K06631]
            phosphatidylinositol 3-kinases
DBLINKS     CAS: 592542-60-4
            PubChem: 135626873
            ChEBI: 145421
            LigandBox: D10155
ATOM        32
            1   C8y C    16.1000  -21.7700
            2   C8x C    16.1000  -23.1700
            3   C8y C    17.2900  -23.8700
            4   C8y C    18.4800  -23.1700
            5   C8y C    18.4800  -21.7700
            6   C8x C    17.2900  -21.0700
            7   O2a O    19.7400  -21.0700
            8   C1a C    19.7400  -19.6700
            9   C2b C    19.7400  -23.8700
            10  C2b C    20.9300  -23.1700
            11  S4a S    22.1200  -23.8700
            12  C1b C    23.3100  -23.1700
            13  C8y C    24.5000  -23.8700
            14  C8x C    24.5000  -25.2700
            15  C8x C    25.7600  -25.9700
            16  C8y C    26.9500  -25.2700
            17  C8y C    26.9500  -23.8700
            18  C8x C    25.7600  -23.1700
            19  N1b N    28.2100  -23.1700
            20  C1b C    29.4000  -23.8700
            21  C6a C    30.5900  -23.1700
            22  O6a O    31.7800  -23.8700 #-
            23  O6a O    30.5900  -21.7700
            24  O2a O    28.2100  -25.9700
            25  C1a C    29.4000  -25.2700
            26  O2a O    14.8400  -21.0700
            27  C1a C    13.6500  -21.7700
            28  O2a O    17.2900  -25.2700
            29  C1a C    16.0300  -25.9700
            30  O3c O    21.1400  -24.8500
            31  O3c O    22.8200  -25.0600
            32  Z   Na   32.4100  -25.4100 #+
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   16  24 1
            26   24  25 1
            27    1  26 1
            28   26  27 1
            29    3  28 1
            30   28  29 1
            31   11  30 2
            32   11  31 2
///
ENTRY       D10156                      Drug
NAME        Romosozumab (USAN);
            Romosozumab (genetical recombination) (JAN);
            Romosozumab-aqqg;
            Evenity (TN)
FORMULA     C6452H9926N1714O2040S54
EXACT_MASS  145785.0578
MOL_WEIGHT  145875.6186
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: M05BX06
            Product: D10156<JP/US>
EFFICACY    Osteoporosis agent, Anti-Sclerostin monoclonal antibody
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Monoclonal antibody
            Treatment of osteoporosis
TARGET      SOST [HSA:50964] [KO:K16834]
DBLINKS     CAS: 909395-70-6
            PubChem: 135626874
///
ENTRY       D10157                      Drug
NAME        Rucaparib phosphate (USAN)
FORMULA     C19H18FN3O. H3PO4
EXACT_MASS  421.1203
MOL_WEIGHT  421.3593
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK03
            Chemical structure group: DG01864
            Product (DG01864): D10982<US>
EFFICACY    Antineoplastic, PARP inhibitor
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
            PARP3 [HSA:10039] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 459868-92-9
            PubChem: 135626875
            LigandBox: D10157
ATOM        29
            1   C8y C    14.4900  -20.9300
            2   C8x C    14.4900  -22.3300
            3   C8y C    15.6800  -23.0300
            4   C8y C    16.9400  -22.3300
            5   C8y C    16.9400  -20.9300
            6   C8x C    15.6800  -20.2300
            7   C8y C    18.2700  -22.7500
            8   C8y C    19.0400  -21.6300
            9   N4x N    18.2700  -20.5100
            10  C8y C    20.4400  -21.6300
            11  C8x C    21.0700  -22.8200
            12  C8x C    22.4700  -22.8200
            13  C8y C    23.1700  -21.6300
            14  C8x C    22.4700  -20.4400
            15  C8x C    21.0700  -20.4400
            16  C1b C    24.5700  -21.6300
            17  N1b N    25.2700  -22.8200
            18  C1a C    26.6700  -22.8200
            19  X   F    13.3000  -20.2300
            20  C1x C    18.9000  -24.0100
            21  C5x C    15.6800  -24.6400
            22  C1x C    18.2700  -25.2700
            23  N1x N    16.9400  -25.4800
            24  O5x O    14.4200  -25.2700
            25  P1b P    31.4300  -22.8900
            26  O1c O    31.4300  -21.4900
            27  O1c O    31.4300  -24.2900
            28  O1c O    32.8300  -22.8900
            29  O1c O    30.0300  -22.8900
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21    1  19 1
            22    7  20 1
            23   20  22 1
            24   21  23 1
            25   22  23 1
            26   21   3 1
            27   21  24 2
            28   25  26 2
            29   25  27 1
            30   25  28 1
            31   25  29 1
///
ENTRY       D10158                      Drug
NAME        Safinamide (USAN/INN)
FORMULA     C17H19FN2O2
EXACT_MASS  302.1431
MOL_WEIGHT  302.3434
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      ATC code: N04BD03
            Chemical structure group: DG01260
            Product (DG01260): D10191<JP/US>
EFFICACY    Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
COMMENT     Treatment of Parkinson's disease
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: MAOA [HSA:4128]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 133865-89-1
            PubChem: 135626876
            LigandBox: D10158
ATOM        22
            1   C8x C    10.2200  -23.5200
            2   C8x C    10.2200  -22.1200
            3   C8x C    11.4100  -21.4200
            4   C8y C    12.6700  -22.1200
            5   C8x C    12.6700  -23.5200
            6   C8y C    11.4100  -24.2200
            7   C1b C    13.8600  -21.4200
            8   O2a O    15.0500  -22.1200
            9   C8y C    16.2400  -21.4200
            10  C8x C    16.2400  -20.0200
            11  C8x C    17.5000  -19.3200
            12  C8y C    18.6900  -20.0200
            13  C8x C    18.6900  -21.4200
            14  C8x C    17.5000  -22.1200
            15  C1b C    19.8800  -19.3200
            16  N1b N    21.0700  -20.0200
            17  C1c C    22.2600  -19.3200
            18  C5a C    23.4500  -20.0200
            19  N1a N    24.6400  -19.3200
            20  O5a O    23.4500  -21.4200
            21  C1a C    22.2600  -17.9200
            22  X   F    11.3928  -25.6199
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   17  21 1 #Up
            23    6  22 1
///
ENTRY       D10159            Mixture   Drug
NAME        Alogliptin benzoate and pioglitazone hydrochloride;
            Liovel (TN);
            Oseni (TN);
            Incresync (TN)
COMPONENT   Alogliptin benzoate [DR:D06553], Pioglitazone hydrochloride [DR:D00945]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      Therapeutic category: 3969
            ATC code: A10BD09
            Product: D10159<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 135626877
///
ENTRY       D10160            Mixture   Drug
NAME        Mitiglinide calcium hydrate and voglibose;
            Glubes (TN)
COMPONENT   Mitiglinide calcium hydrate [DR:D01854], Voglibose [DR:D01665]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      Therapeutic category: 3969
            Product: D10160<JP>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 135626878
///
ENTRY       D10161                      Drug
NAME        Sarilumab (USAN);
            Sarilumab (genetical receombination) (JAN);
            Kevzara (TN)
FORMULA     C6388H9918N1718O1998S44
EXACT_MASS  144073.5003
MOL_WEIGHT  144162.2723
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGRSLRL SCAASRFTFD DYAMHWVRQA PGKGLEWVSG ISWNSGRIGY
            ADSVKGRFTI SRDNAENSLF LQMNGLRAED TALYYCAKGR DSFDIWGQGT MVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVTYL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS SWLAWYQQKP GKAPKLLIYG ASSLESGVPS
            RFSGSGSGTD FTLTISSLQP EDFASYYCQQ ANSFPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
REMARK      Therapeutic category: 3999
            ATC code: L04AC14
            Product: D10161<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Anti-IL-6 receptor antibody
  DISEASE   Rheumatoid arthritis [DS:H00630]
COMMENT     Monoclonal antibody
TARGET      IL6R (CD126) [HSA:3570] [KO:K05055]
INTERACTION  
DBLINKS     CAS: 1189541-98-7
            PubChem: 135626879
///
ENTRY       D10162                      Drug
NAME        Samidorphan (USAN)
FORMULA     C21H26N2O4
EXACT_MASS  370.1893
MOL_WEIGHT  370.4421
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Chemical structure group: DG01538
EFFICACY    Antidepressant, Opioid receptor antagonist
COMMENT     oral opioid modulator
            Treatment of addictive disorders
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 852626-89-2
            PubChem: 135626880
            ChEBI: 177605
            LigandBox: D10162
ATOM        27
            1   C1x C    16.9400  -31.9200
            2   C5x C    16.9400  -33.3200
            3   C1x C    18.1300  -34.0200
            4   C1x C    19.3900  -33.3200
            5   C1z C    19.3900  -31.9200
            6   C1z C    18.1300  -31.2200
            7   C1y C    20.5800  -31.2200
            8   C1x C    20.5800  -29.8200
            9   C8y C    19.3900  -29.1200
            10  C8y C    18.1300  -29.8200
            11  C8x C    19.3900  -27.7200
            12  C8x C    18.1300  -27.0200
            13  C8y C    16.9400  -27.7200
            14  C8y C    16.9400  -29.1200
            15  O5x O    15.7500  -34.0200
            16  O1a O    20.5800  -32.6200
            17  N1y N    21.7700  -31.9200
            18  C1x C    19.3900  -30.5200
            19  C1x C    21.7700  -30.5200
            20  C1b C    23.1700  -31.9200
            21  C1y C    23.8700  -33.1100
            22  C1x C    24.9900  -33.6700
            23  C1x C    23.8700  -34.4400
            24  O1a O    15.7247  -29.8151
            25  C5a C    15.7247  -27.0249
            26  O5a O    14.5363  -27.7177
            27  N1a N    15.7189  -25.6203
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19    7  17 1 #Up
            20    6  18 1 #Up
            21   17  19 1
            22   18  19 1
            23   17  20 1
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
            28   14  24 1
            29   13  25 1
            30   25  26 2
            31   25  27 1
///
ENTRY       D10163                      Drug
NAME        Samidorphan l-malate (USAN)
FORMULA     C21H26N2O4. C4H6O5
EXACT_MASS  504.2108
MOL_WEIGHT  504.5296
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Chemical structure group: DG01538
            Product (mixture): D12117<US>
EFFICACY    Antidepressant, Opioid receptor antagonist
COMMENT     oral opioid modulator
            Treatment of addictive disorders
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 1204592-75-5
            PubChem: 135626881
            LigandBox: D10163
ATOM        36
            1   C1x C    20.3000  -24.7100
            2   C5x C    20.3000  -26.0400
            3   C1x C    21.4900  -26.7400
            4   C1x C    22.7500  -26.0400
            5   C1z C    22.7500  -24.7100
            6   C1z C    21.4900  -24.0100
            7   C1y C    23.8700  -24.0100
            8   C1x C    23.8700  -22.6100
            9   C8y C    22.7500  -21.9100
            10  C8y C    21.4900  -22.6100
            11  C8x C    22.7500  -20.5800
            12  C8x C    21.4900  -19.8800
            13  C8y C    20.3000  -20.5800
            14  C8y C    20.3000  -21.9100
            15  O5x O    19.1100  -26.7400
            16  O1a O    23.8700  -25.3400
            17  N1y N    25.0600  -24.7100
            18  C1x C    22.7500  -23.3100
            19  C1x C    25.0600  -23.3100
            20  C1b C    26.4600  -24.7100
            21  C1y C    27.0900  -25.8300
            22  C1x C    28.2100  -26.3900
            23  C1x C    27.0900  -27.1600
            24  O1a O    19.1100  -22.6100
            25  C5a C    19.1100  -19.8800
            26  O5a O    17.9200  -20.5800
            27  N1a N    19.1100  -18.4800
            28  O6a O    29.7500  -22.4700
            29  C6a C    30.9624  -23.1700
            30  C1c C    32.1579  -22.4796
            31  O6a O    30.9625  -24.5698
            32  C1b C    33.3453  -23.1651
            33  C6a C    34.5365  -22.4771
            34  O6a O    35.7260  -23.1638
            35  O6a O    34.5365  -21.0703
            36  O1a O    32.1580  -21.0703
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19    7  17 1 #Up
            20    6  18 1 #Up
            21   17  19 1
            22   18  19 1
            23   17  20 1
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
            28   14  24 1
            29   13  25 1
            30   25  26 2
            31   25  27 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   30  36 1 #Up
///
ENTRY       D10164                      Drug
NAME        Sepantronium bromide (JAN/USAN)
FORMULA     C20H19N4O3. Br
EXACT_MASS  442.0641
MOL_WEIGHT  443.2939
EFFICACY    Antineoplastic, Survivin inhibitor
TARGET      BIRC5 [HSA:332] [KO:K08731]
DBLINKS     CAS: 781661-94-7
            PubChem: 135626882
            ChEBI: 139608
            LigandBox: D10164
ATOM        28
            1   C8x C    11.2700  -20.8600
            2   C8x C    11.2700  -22.2600
            3   C8x C    12.4824  -22.9600
            4   C8y C    13.6949  -22.2600
            5   C8y C    13.6949  -20.8600
            6   C8x C    12.4824  -20.1600
            7   C5x C    14.9073  -22.9600
            8   C8y C    16.1197  -22.2600
            9   C8y C    16.1197  -20.8600
            10  C5x C    14.9073  -20.1600
            11  N5y N    17.4512  -22.6926 #+
            12  C8y C    18.2741  -21.5600
            13  N4y N    17.4512  -20.4274
            14  O5x O    14.9073  -18.7600
            15  O5x O    14.9073  -24.3600
            16  C1b C    17.8779  -24.0064
            17  C8y C    19.2500  -24.0180
            18  N5x N    19.9364  -25.3002
            19  C8x C    21.3363  -25.2419
            20  C8x C    22.0465  -24.0354
            21  N5x N    21.3601  -22.8232
            22  C8x C    19.9601  -22.8114
            23  C1a C    19.6700  -21.5600
            24  C1b C    17.4512  -19.0274
            25  C1b C    18.6423  -18.3397
            26  O2a O    19.8380  -19.0303
            27  C1a C    21.0252  -18.3449
            28  X   Br   22.7500  -20.4400 #-
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16   10  14 2
            17    7  15 2
            18   11  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   12  23 1
            27   13  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       D10165                      Drug
NAME        Setrobuvir (USAN)
FORMULA     C25H25FN4O6S2
EXACT_MASS  560.12
MOL_WEIGHT  560.6176
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     HCV NS5B is RNA-dependent RNA polymerase(RdRP).
            Treatment of hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1071517-39-9
            PubChem: 135626883
            LigandBox: D10165
ATOM        38
            1   C8y C    15.1200  -18.2700
            2   C8y C    15.1200  -19.6700
            3   N4x N    16.3324  -20.3700
            4   C8y C    17.5449  -19.6700
            5   N5x N    17.5449  -18.2700
            6   S2x S    16.3324  -17.5700
            7   C8x C    13.9076  -17.5700
            8   C8y C    12.6951  -18.2700
            9   C8x C    12.6951  -19.6700
            10  C8x C    13.9076  -20.3700
            11  N1b N    11.4640  -17.5590
            12  S4a S    10.2588  -18.2547
            13  C1a C     9.0765  -17.5719
            14  O3c O     9.5588  -19.4671
            15  O3c O    10.8312  -19.4670
            16  O3c O    17.0324  -16.3576
            17  O3c O    15.6324  -16.3576
            18  C2y C    18.7760  -20.3810
            19  C5x C    18.7757  -21.7699
            20  N1y N    19.9880  -22.4702
            21  C1y C    21.2006  -21.7705
            22  C1y C    21.2009  -20.3816
            23  C2y C    19.9886  -19.6813
            24  C1y C    22.4128  -22.4707
            25  C1x C    23.6254  -21.7710
            26  C1x C    23.6257  -20.3821
            27  C1y C    22.4135  -19.6819
            28  O5x O    17.5513  -22.4765
            29  C1b C    19.9877  -23.8696
            30  C8y C    18.7994  -24.5557
            31  C8x C    17.6161  -23.8725
            32  C8x C    16.4037  -24.5724
            33  C8y C    16.4036  -25.9724
            34  C8x C    17.5869  -26.6556
            35  C8x C    18.7994  -25.9557
            36  X   F    15.1747  -26.6821
            37  O1a O    19.9887  -18.2704
            38  C1x C    21.7128  -21.1183
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17    6  16 2
            18    6  17 2
            19    4  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   19  28 2
            32   20  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   33  36 1
            41   23  37 1
            42   24  38 1 #Down
            43   27  38 1 #Down
///
ENTRY       D10166                      Drug
NAME        Sovaprevir (USAN)
FORMULA     C43H53N5O8S
EXACT_MASS  799.3615
MOL_WEIGHT  799.9746
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Peptidomimetics
            Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1001667-23-7
            PubChem: 135626884
            ChEBI: 177769
            LigandBox: D10166
ATOM        57
            1   O2a O    20.0200  -23.3800
            2   C1y C    21.1400  -22.6800
            3   C1x C    22.4700  -23.1000
            4   C1y C    23.2400  -21.9800
            5   N1y N    22.4000  -20.8600
            6   C1x C    21.1400  -21.3500
            7   C5a C    24.6400  -21.9100
            8   O5a O    25.3400  -23.1000
            9   N1b N    25.3400  -20.7200
            10  C1z C    27.5100  -20.7200
            11  C5a C    22.4000  -19.4600
            12  O5a O    23.5900  -18.7600
            13  C1c C    21.2100  -18.7600
            14  C1b C    20.0900  -19.4600
            15  C5a C    18.9000  -18.7600
            16  O5a O    18.9000  -17.3600
            17  C1d C    21.2100  -17.3600
            18  C1a C    20.0900  -16.6600
            19  C1a C    22.4000  -16.6600
            20  C1a C    21.2100  -16.0300
            21  C1x C    28.7700  -21.4900
            22  C1y C    28.7700  -20.0900
            23  C5a C    27.5100  -22.1200
            24  O5a O    28.7000  -22.8200
            25  N1b N    26.3200  -22.8200
            26  S4a S    26.3200  -24.2200
            27  O3c O    27.7200  -24.2200
            28  O3c O    24.9200  -24.2200
            29  C1y C    26.3200  -25.6200
            30  C1x C    25.6200  -26.8100
            31  C1x C    27.0200  -26.8100
            32  C2b C    29.5060  -18.8991
            33  C2a C    30.9060  -18.8991
            34  N1y N    17.6847  -19.4551
            35  C1x C    16.4963  -18.7623
            36  C1x C    15.2809  -19.4572
            37  C1x C    15.2751  -20.8572
            38  C1x C    16.4636  -21.5500
            39  C1x C    17.6789  -20.8551
            40  C8y C    20.0200  -24.7800
            41  C8y C    18.8076  -25.4800
            42  C8y C    18.8076  -26.8800
            43  N5x N    20.0200  -27.5800
            44  C8y C    21.2324  -26.8800
            45  C8x C    21.2324  -25.4800
            46  C8x C    17.5951  -24.7800
            47  C8x C    16.3827  -25.4800
            48  C8y C    16.3827  -26.8800
            49  C8x C    17.5951  -27.5800
            50  C8y C    22.4279  -27.5704
            51  C8x C    22.4280  -28.9797
            52  C8x C    23.6404  -29.6797
            53  C8x C    24.8528  -28.9797
            54  C8x C    24.8528  -27.5703
            55  C8x C    23.6404  -26.8704
            56  O2a O    15.1682  -27.5812
            57  C1a C    13.9717  -26.8902
BOND        63
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     4   7 1 #Down
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 2
            13   13  11 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   13  17 1
            18   17  18 1
            19   17  19 1
            20   17  20 1
            21   10  21 1
            22   21  22 1
            23   22  10 1
            24   10  23 1 #Down
            25   23  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 2
            29   26  28 2
            30   26  29 1
            31   30  31 1
            32   31  29 1
            33   29  30 1
            34   22  32 1 #Down
            35   32  33 2
            36   15  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   34  39 1
            43    1  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   40  45 1
            50   41  46 1
            51   46  47 2
            52   47  48 1
            53   48  49 2
            54   42  49 1
            55   44  50 1
            56   50  51 2
            57   51  52 1
            58   52  53 2
            59   53  54 1
            60   54  55 2
            61   50  55 1
            62   48  56 1
            63   56  57 1
///
ENTRY       D10167                      Drug
NAME        Sutezolid (USAN/INN)
FORMULA     C16H20FN3O3S
EXACT_MASS  353.1209
MOL_WEIGHT  353.4117
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
EFFICACY    Antibacterial (tuberculostatic), Protein biosynthesis inhibitor
COMMENT     Linezolid [DR:D00947] analog
            Oxazolidinones
            Treatment of tuberculosis
TARGET      50S ribosomal subunit
DBLINKS     CAS: 168828-58-8
            PubChem: 135626885
            PDB-CCD: 9EN
            LigandBox: D10167
ATOM        24
            1   C1x C    27.7900  -16.9400
            2   S2x S    27.7900  -15.5400
            3   C1x C    26.6000  -14.8400
            4   C1x C    25.3400  -15.5400
            5   N1y N    25.3400  -16.9400
            6   C1x C    26.6000  -17.6400
            7   C8y C    24.1500  -17.6400
            8   C8y C    22.9600  -16.9400
            9   C8x C    21.7000  -17.6400
            10  C8y C    21.7000  -19.0400
            11  C8x C    22.8900  -19.7400
            12  C8x C    24.1500  -19.0400
            13  X   F    22.9600  -15.5400
            14  N1y N    20.5100  -19.7400
            15  C1x C    19.1486  -19.3456
            16  C1y C    18.3852  -20.4526
            17  O7x O    19.1707  -21.6051
            18  C7x C    20.5113  -21.2016
            19  O6a O    21.6384  -22.0320
            20  C1b C    17.0100  -20.4486
            21  N1b N    16.3098  -19.2277
            22  C5a C    14.9102  -19.2236
            23  O5a O    14.1951  -20.4537
            24  C1a C    14.2250  -18.0290
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   18  19 2
            22   16  20 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   22  24 1
///
ENTRY       D10168                      Drug
NAME        Tanzisertib (USAN)
FORMULA     C21H23F3N6O2
EXACT_MASS  448.1835
MOL_WEIGHT  448.4415
EFFICACY    Antifibrotic, c-Jun N-terminal kinase inhibitor
COMMENT     Treatment of idiopathic pulmonary fibrosis (IPF)
TARGET      JNK [HSA:5599 5601 5602] [KO:K04440]
DBLINKS     CAS: 899805-25-5
            PubChem: 135626886
            PDB-CCD: KBI
            LigandBox: D10168
ATOM        32
            1   C1y C    18.9700  -18.2700
            2   C1x C    18.9700  -19.6700
            3   C1x C    20.1824  -20.3700
            4   C1y C    21.3949  -19.6700
            5   C1x C    21.3949  -18.2700
            6   C1x C    20.1824  -17.5700
            7   O1a O    17.7576  -17.5700
            8   N1b N    22.6260  -20.3810
            9   C8y C    23.8312  -19.6853
            10  N5x N    25.0135  -20.3681
            11  C8y C    26.2260  -19.6683
            12  C8y C    26.2262  -18.2683
            13  C8x C    25.0438  -17.5855
            14  N5x N    23.8313  -18.2853
            15  N4y N    27.5575  -20.1010
            16  C8y C    28.3805  -18.9685
            17  N5x N    27.5577  -17.8358
            18  N1b N    29.7500  -18.9687
            19  C8y C    30.4496  -17.7573
            20  C8y C    31.8498  -17.7575
            21  C8x C    32.5500  -16.5451
            22  C8y C    31.8501  -15.3326
            23  C8x C    30.4499  -15.3324
            24  C8y C    29.7497  -16.5448
            25  C1y C    27.9889  -21.4290
            26  C1x C    27.1740  -22.5504
            27  O2x O    27.9888  -23.6719
            28  C1x C    29.3072  -23.2436
            29  C1x C    29.3072  -21.8574
            30  X   F    28.3502  -16.5446
            31  X   F    32.5514  -14.1184
            32  X   F    32.5596  -18.9869
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Down
            8     4   8 1 #Up
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   25  15 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1
            34   24  30 1
            35   22  31 1
            36   20  32 1
///
ENTRY       D10169                      Drug
NAME        Tavaborole (USAN);
            Kerydin (TN)
FORMULA     C7H6BFO2
EXACT_MASS  152.0445
MOL_WEIGHT  151.9307
REMARK      ATC code: D01AE24
            Product: D10169<US>
EFFICACY    Antifungal, Protein synthase inhibitor
  DISEASE   Onychomycosis [DS:H01316]
COMMENT     Treatment of onychomycosis of the toenails due to Trichophyton rubrum or Trichophyton mentagrophytes
DBLINKS     CAS: 174671-46-6
            PubChem: 135626887
            ChEBI: 77942
ATOM        11
            1   C8x C    14.9100  -18.0600
            2   C8y C    14.9100  -19.4600
            3   C8x C    16.1224  -20.1600
            4   C8y C    17.3349  -19.4600
            5   C8y C    17.3349  -18.0600
            6   C8x C    16.1224  -17.3600
            7   X   F    13.6976  -20.1600
            8   C1x C    18.6664  -19.8926
            9   O2x O    19.4893  -18.7600
            10  Z   B    18.6664  -17.6274
            11  O1a O    19.0975  -16.3006
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
///
ENTRY       D10170                      Drug
NAME        Tedatioxetine (USAN)
FORMULA     C18H21NS
EXACT_MASS  283.1395
MOL_WEIGHT  283.431
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
REMARK      Chemical structure group: DG01311
EFFICACY    Antidepressant
COMMENT     Fluoxetine derivatives, thioether type
TARGET      SLC18A1 (VMAT1) [HSA:6570] [KO:K08155]
            SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HTR2C [HSA:3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 508233-95-2
            PubChem: 135626888
            ChEBI: 177771
            LigandBox: D10170
ATOM        20
            1   C8x C    14.1400  -15.2600
            2   C8x C    14.1400  -16.6600
            3   C8y C    15.3300  -17.3600
            4   C8y C    16.5900  -16.6600
            5   C8x C    16.5900  -15.2600
            6   C8x C    15.3300  -14.5600
            7   S2a S    15.3300  -18.7600
            8   C8y C    14.1400  -19.4600
            9   C8x C    12.9500  -18.7600
            10  C8x C    11.6900  -19.4600
            11  C8y C    11.6900  -20.8600
            12  C8x C    12.8800  -21.5600
            13  C8x C    14.1400  -20.8600
            14  C1y C    17.7800  -17.3600
            15  C1x C    17.7800  -18.7600
            16  C1x C    19.0400  -19.4600
            17  N1x N    20.2300  -18.7600
            18  C1x C    20.2300  -17.3600
            19  C1x C    19.0400  -16.6600
            20  C1a C    10.5000  -21.5600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   11  20 1
///
ENTRY       D10171                      Drug
NAME        Tedatioxetine hydrobromide (USAN)
FORMULA     C18H21NS. HBr
EXACT_MASS  363.0656
MOL_WEIGHT  364.343
CLASS       Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
REMARK      Chemical structure group: DG01311
EFFICACY    Antidepressant
COMMENT     Fluoxetine derivatives, thioether type
TARGET      SLC18A1 (VMAT1) [HSA:6570] [KO:K08155]
            SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HTR2C [HSA:3358] [KO:K04157]
INTERACTION  
DBLINKS     CAS: 960151-65-9
            PubChem: 135626889
            LigandBox: D10171
ATOM        21
            1   C8x C    21.8400  -20.0200
            2   C8x C    21.8400  -21.4200
            3   C8y C    22.9600  -22.1200
            4   C8y C    24.2200  -21.4200
            5   C8x C    24.2200  -20.0200
            6   C8x C    22.9600  -19.3900
            7   S2a S    22.9600  -23.5200
            8   C8y C    21.8400  -24.2200
            9   C8x C    20.6500  -23.5200
            10  C8x C    19.3900  -24.2200
            11  C8y C    19.3900  -25.6200
            12  C8x C    20.5800  -26.3200
            13  C8x C    21.8400  -25.6200
            14  C1y C    25.4100  -22.1200
            15  C1x C    25.4100  -23.5200
            16  C1x C    26.6700  -24.2200
            17  N1x N    27.8600  -23.5200
            18  C1x C    27.8600  -22.1200
            19  C1x C    26.6700  -21.4200
            20  C1a C    18.2000  -26.3200
            21  X   Br   28.1400  -26.4600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   11  20 1
///
ENTRY       D10172                      Drug
NAME        Teriflunomide (USAN);
            Aubagio (TN)
FORMULA     C12H9F3N2O2
EXACT_MASS  270.0616
MOL_WEIGHT  270.2073
REMARK      ATC code: L04AA31
            Product: D10172<US>
EFFICACY    Anti-inflammatory, Immunomodulator, Dihydroorotate dehydrogenase inhibitor
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Teriflunomide is the active metabolite of Leflunomide [DR:D00749]
            Treatment of multiple sclerosis
TARGET      DHODH [HSA:1723] [KO:K00254]
INTERACTION  
DBLINKS     CAS: 163451-81-8
            PubChem: 135626890
            ChEBI: 68540
            PDB-CCD: A26
            LigandBox: D10172
ATOM        19
            1   C8y C    21.6300  -21.7700
            2   C8x C    21.6300  -20.3700
            3   C8x C    22.8200  -19.6700
            4   C8y C    24.0800  -20.3700
            5   C8x C    24.0800  -21.7700
            6   C8x C    22.8200  -22.4700
            7   C1d C    25.2700  -19.6700
            8   N1b N    20.4400  -22.4700
            9   C5a C    19.2500  -21.7700
            10  C2c C    18.0600  -22.4700
            11  O5a O    19.2500  -20.3700
            12  C2c C    16.8700  -21.7700
            13  C3b C    18.0600  -23.8700
            14  N3a N    18.0600  -25.2700
            15  C1a C    15.6800  -22.4700
            16  O1a O    16.8700  -20.3700
            17  X   F    26.5300  -18.9700
            18  X   F    25.9700  -20.8600
            19  X   F    24.5700  -18.4800
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   10  13 1
            14   13  14 3
            15   12  15 1
            16   12  16 1
            17    7  17 1
            18    7  18 1
            19    7  19 1
///
ENTRY       D10173                      Drug
NAME        Tivantinib (JAN/USAN/INN)
FORMULA     C23H19N3O2
EXACT_MASS  369.1477
MOL_WEIGHT  369.4159
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 905854-02-6
            PubChem: 135626891
            PDB-CCD: TIV
            LigandBox: D10173
ATOM        28
            1   C5x C    16.0300  -19.8100
            2   C1y C    16.4500  -21.1400
            3   C1y C    17.8500  -21.1400
            4   C5x C    18.2700  -19.8100
            5   N1x N    17.1500  -18.9700
            6   O5x O    19.6000  -19.3900
            7   O5x O    14.7000  -19.3900
            8   C8y C    18.6900  -22.2600
            9   C8y C    15.6100  -22.2600
            10  C8y C    18.6900  -23.6600
            11  C8y C    20.0200  -24.0800
            12  N4x N    20.7900  -22.9600
            13  C8x C    19.9500  -21.8400
            14  C8x C    17.6400  -24.6400
            15  C8x C    17.9900  -25.9700
            16  C8x C    19.3200  -26.3900
            17  C8x C    20.3000  -25.4100
            18  C8x C    11.4800  -21.9800
            19  C8y C    12.1800  -23.1700
            20  C8y C    13.5800  -23.1700
            21  C8y C    14.2800  -21.9100
            22  C8x C    13.5100  -20.7200
            23  C8x C    12.1100  -20.7200
            24  C1x C    11.4800  -24.3600
            25  C1x C    12.2500  -25.5500
            26  C1x C    13.6500  -25.5500
            27  N4y N    14.2800  -24.3600
            28  C8x C    15.6100  -23.8700
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     1   7 2
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 2
            15   10  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   11  17 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   20  27 1
            31   21   9 1
            32   27  28 1
            33    9  28 2
///
ENTRY       D10174                      Drug
NAME        Tozadenant (USAN)
FORMULA     C19H26N4O4S
EXACT_MASS  406.1675
MOL_WEIGHT  406.4991
EFFICACY    Antiparkinsonian, Adenosine A2A receptor antagonist
COMMENT     Treatment of Parkinson's disease, dopaminergic neurotransmission disorders
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 870070-55-6
            PubChem: 135626892
            ChEBI: 177494
            PDB-CCD: 9XW
            LigandBox: D10174
ATOM        28
            1   C8x C    14.5600  -18.2000
            2   C8x C    14.5600  -16.8000
            3   C8y C    15.7500  -16.1000
            4   C8y C    17.0100  -16.8000
            5   C8y C    17.0100  -18.2000
            6   C8y C    15.7500  -18.9000
            7   N1y N    15.7500  -20.3000
            8   C1x C    16.9400  -21.0000
            9   C1x C    16.9400  -22.4000
            10  O2x O    15.7500  -23.1000
            11  C1x C    14.5600  -22.4000
            12  C1x C    14.5600  -21.0000
            13  O2a O    15.7500  -14.7000
            14  C1a C    14.5600  -14.0000
            15  N5x N    18.3400  -16.3800
            16  C8y C    19.1100  -17.5000
            17  S2x S    18.3400  -18.6200
            18  N1b N    20.5100  -17.5000
            19  C5a C    21.2100  -16.3100
            20  N1y N    22.6100  -16.3100
            21  C1x C    23.3100  -15.1200
            22  C1x C    24.7100  -15.1200
            23  C1z C    25.4100  -16.3100
            24  C1x C    24.7100  -17.5000
            25  C1x C    23.3100  -17.5000
            26  O1a O    26.3900  -17.2900
            27  C1a C    26.3900  -15.3300
            28  O5a O    20.5149  -15.0947
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    3  13 1
            15   13  14 1
            16    4  15 1
            17   15  16 2
            18   16  17 1
            19    5  17 1
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
            30   23  27 1
            31   19  28 2
///
ENTRY       D10175                      Drug
NAME        Trametinib (USAN)
FORMULA     C26H23FIN5O4
EXACT_MASS  615.0779
MOL_WEIGHT  615.3948
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      ATC code: L01EE01
            Chemical structure group: DG00723
            Product (DG00723): D10176<JP/US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
INTERACTION  
DBLINKS     CAS: 871700-17-3
            PubChem: 135626893
            ChEBI: 75998
            PDB-CCD: QOM
            LigandBox: D10175
ATOM        37
            1   C8y C    23.0300  -23.1700
            2   C8y C    23.0300  -24.5700
            3   C8y C    24.2200  -25.2700
            4   N4y N    25.4100  -24.5700
            5   C8y C    25.4100  -23.1700
            6   C8y C    24.2200  -22.4700
            7   C8y C    24.2200  -21.0700
            8   N4y N    23.0300  -20.3700
            9   C8y C    21.7700  -21.0700
            10  N4y N    21.7700  -22.4700
            11  C1y C    23.0300  -18.9700
            12  O5x O    25.4100  -20.3700
            13  O5x O    20.5800  -20.3700
            14  O5x O    24.2200  -26.7400
            15  C1a C    26.6700  -25.3400
            16  N1b N    26.6700  -22.4700
            17  C8y C    27.8600  -23.1700
            18  C8x C    27.8600  -24.5700
            19  C8x C    29.1200  -25.2700
            20  C8y C    30.3100  -24.5700
            21  C8x C    30.3100  -23.1700
            22  C8y C    29.1200  -22.4700
            23  X   F    29.1200  -21.0700
            24  X   I    31.5000  -25.2700
            25  C1a C    21.7700  -25.2700
            26  C8y C    20.5800  -23.1700
            27  C8x C    19.3900  -22.4700
            28  C8y C    18.2000  -23.1700
            29  C8x C    18.2000  -24.6400
            30  C8x C    19.3900  -25.2700
            31  C8x C    20.5800  -24.5700
            32  N1b N    16.9400  -22.4700
            33  C5a C    15.7500  -23.1700
            34  C1a C    14.5600  -22.4700
            35  O5a O    15.7500  -24.5700
            36  C1x C    23.7300  -17.7800
            37  C1x C    22.3300  -17.7800
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  10 1
            12    8  11 1
            13    7  12 2
            14    9  13 2
            15    3  14 2
            16    4  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   22  23 1
            26   20  24 1
            27    2  25 1
            28   10  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   28  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   36  37 1
            40   37  11 1
            41   11  36 1
///
ENTRY       D10176                      Drug
NAME        Trametinib dimethyl sulfoxide (JAN/USAN);
            Mekinist (TN)
FORMULA     C26H23FIN5O4. C2H6OS
EXACT_MASS  693.0918
MOL_WEIGHT  693.5282
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EE01
            Chemical structure group: DG00723
            Product (DG00723): D10176<JP/US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
  DISEASE   Melanoma (BRAF mutation positive) [DS:H00038]
            Non-small cell lung cancer (BRAF mutation positive) [DS:H00014]
            Anaplastic thyroid cancer (BRAF mutation positive) [DS:H00032]
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
  NETWORK   N10008  Kinase inhibitor to MEK downstream of BRAF mutation
INTERACTION  
DBLINKS     CAS: 1187431-43-1
            PubChem: 135626894
            ChEBI: 75991
            LigandBox: D10176
ATOM        41
            1   C8y C    23.1000  -23.8000
            2   C8y C    23.1000  -25.1300
            3   C8y C    24.2200  -25.8300
            4   N4y N    25.4100  -25.1300
            5   C8y C    25.4100  -23.8000
            6   C8y C    24.2200  -23.1000
            7   C8y C    24.2200  -21.7000
            8   N4y N    23.1000  -21.0000
            9   C8y C    21.8400  -21.7000
            10  N4y N    21.8400  -23.1000
            11  C1y C    23.1000  -19.6000
            12  O5x O    25.4100  -21.0000
            13  O5x O    20.6500  -21.0000
            14  O5x O    24.2200  -27.3000
            15  C1a C    26.6700  -25.9000
            16  N1b N    26.6700  -23.1000
            17  C8y C    27.8600  -23.8000
            18  C8x C    27.8600  -25.1300
            19  C8x C    29.1200  -25.8300
            20  C8y C    30.3100  -25.1300
            21  C8x C    30.3100  -23.8000
            22  C8y C    29.1200  -23.1000
            23  X   F    29.1200  -21.7000
            24  X   I    31.5000  -25.8300
            25  C1a C    21.8400  -25.8300
            26  C8y C    20.6500  -23.8000
            27  C8x C    19.4600  -23.1000
            28  C8y C    18.2700  -23.8000
            29  C8x C    18.2700  -25.2000
            30  C8x C    19.4600  -25.8300
            31  C8x C    20.6500  -25.1300
            32  N1b N    17.0100  -23.1000
            33  C5a C    15.8200  -23.8000
            34  C1a C    14.6300  -23.1000
            35  O5a O    15.8200  -25.1300
            36  C1x C    23.8000  -18.4100
            37  C1x C    22.4000  -18.4100
            38  S4a S    35.9800  -24.3600
            39  C1a C    37.1924  -25.0600
            40  C1a C    34.7676  -25.0600
            41  O3c O    35.9800  -22.9600
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    1  10 1
            12    8  11 1
            13    7  12 2
            14    9  13 2
            15    3  14 2
            16    4  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   22  23 1
            26   20  24 1
            27    2  25 1
            28   10  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   28  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   36  37 1
            40   37  11 1
            41   11  36 1
            42   38  39 1
            43   38  40 1
            44   38  41 2
///
ENTRY       D10177                      Drug
NAME        Trebananib (USAN);
            Trebananib (genetical recombination) (JAN);
            Tovasanib
FORMULA     C2794H4248N752O886S30
EXACT_MASS  63470.2089
MOL_WEIGHT  63510.0817
SEQUENCE    MDKTHTCPPC PAPELLGGPS VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV
            DGVEVHNAKT KPREEQYNST YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA
            KGQPREPQVY TLPPSRDELT KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD
            SDGSFFLYSK LTVDKSRWQQ GNVFSCSVMH EALHNHYTQK SLSLSPGKGG GGGAQQEECE
            WDPWTCEHMG SGSATGGSGS TASSGSGSAT HQEECEWDPW TCEHMLE
            (Disulfide bridge: 7-7', 10-10', 42-102, 148-206, 239-246, 275-282, 42'-102', 148'-206', 239'-246', 275'-282')
  TYPE      Peptide
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Angiopoietin antagonist
COMMENT     Trebananib, which inhibits angiopoietin-1 and angiopoietin-2 binding to TIE2 tyrosine kinase receptor.
TARGET      ANGPT1 [HSA:284] [KO:K05465]
            ANGPT2 [HSA:285] [KO:K05466]
DBLINKS     CAS: 894356-79-7
            PubChem: 135626895
///
ENTRY       D10178                      Drug
NAME        Trelagliptin (USAN)
FORMULA     C18H20FN5O2
EXACT_MASS  357.1601
MOL_WEIGHT  357.3821
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Chemical structure group: DG01284
            Product (DG01284): D10179<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 865759-25-7
            PubChem: 135626896
            PDB-CCD: 6RL
            LigandBox: D10178
ATOM        26
            1   C8x C    23.8700  -25.9000
            2   C8y C    23.8700  -27.3000
            3   N4y N    22.6800  -28.0000
            4   C8y C    21.4200  -27.3000
            5   N4y N    21.4200  -25.9000
            6   C8y C    22.6800  -25.2000
            7   C1b C    20.2300  -25.2000
            8   C8y C    19.0400  -25.9000
            9   C8x C    19.0400  -27.3000
            10  C8y C    17.7800  -28.0000
            11  C8x C    16.5900  -27.3000
            12  C8x C    16.5900  -25.9000
            13  C8y C    17.7800  -25.2000
            14  C3b C    17.7800  -23.8000
            15  X   F    17.7800  -29.4000
            16  C1a C    22.6800  -29.4000
            17  O5x O    25.0600  -28.0000
            18  O5x O    20.2300  -28.0000
            19  N1y N    22.6800  -23.8000
            20  C1x C    21.4900  -23.1000
            21  C1y C    21.4900  -21.7000
            22  C1x C    22.6800  -21.0000
            23  C1x C    23.8700  -21.7000
            24  C1x C    23.8700  -23.1000
            25  N3a N    17.7800  -22.4000
            26  N1a N    20.2747  -21.0049
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   10  15 1
            17    3  16 1
            18    2  17 2
            19    4  18 2
            20    6  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   14  25 3
            28   21  26 1 #Down
///
ENTRY       D10179                      Drug
NAME        Trelagliptin succinate (JAN/USAN);
            Zafatek (TN)
FORMULA     C18H20FN5O2. C4H6O4
EXACT_MASS  475.1867
MOL_WEIGHT  475.4701
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 3969
            Chemical structure group: DG01284
            Product (DG01284): D10179<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1029877-94-8
            PubChem: 135626897
            LigandBox: D10179
ATOM        34
            1   C8x C    26.1100  -23.5200
            2   C8y C    26.1100  -24.9200
            3   N4y N    24.9200  -25.6200
            4   C8y C    23.6600  -24.9200
            5   N4y N    23.6600  -23.5200
            6   C8y C    24.9200  -22.8200
            7   C1b C    22.4000  -22.8200
            8   C8y C    21.2100  -23.5200
            9   C8x C    21.2100  -24.9200
            10  C8y C    19.9500  -25.6200
            11  C8x C    18.7600  -24.9200
            12  C8x C    18.7600  -23.5200
            13  C8y C    19.9500  -22.8200
            14  C3b C    19.9500  -21.4200
            15  X   F    19.9500  -27.0200
            16  C1a C    24.9200  -27.0200
            17  O5x O    27.3000  -25.6200
            18  O5x O    22.4000  -25.6200
            19  N1y N    24.9200  -21.4200
            20  C1x C    23.7300  -20.7200
            21  C1y C    23.7300  -19.3200
            22  C1x C    24.9200  -18.6200
            23  C1x C    26.1100  -19.3200
            24  C1x C    26.1100  -20.7200
            25  N3a N    19.9500  -20.0200
            26  N1a N    22.4700  -18.6200
            27  O6a O    28.4200  -21.9800
            28  C6a C    29.6324  -22.6800
            29  C1b C    30.8279  -21.9896
            30  C1b C    32.0153  -22.6751
            31  C6a C    33.2065  -21.9871
            32  O6a O    34.3960  -22.6738
            33  O6a O    33.2065  -20.5803
            34  O6a O    29.6325  -24.0798
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   10  15 1
            17    3  16 1
            18    2  17 2
            19    4  18 2
            20    6  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   14  25 3
            28   21  26 1 #Down
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   31  33 2
            35   28  34 2
///
ENTRY       D10180                      Drug
NAME        Umeclidinium (USAN)
FORMULA     C29H34NO2
EXACT_MASS  428.259
MOL_WEIGHT  428.5858
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Chemical structure group: DG01253
            Product (DG01253): D10181<JP/US>
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
COMMENT     Quaternary ammonium compound
            Long-acting muscarinic acetylcholine antagonist (LAMA)
            Treatment of COPD
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 869185-19-3
            PubChem: 135626898
            ChEBI: 79041
            LigandBox: D10180
ATOM        32
            1   C1x C    20.6500  -23.5200
            2   C1z C    19.3900  -22.8200
            3   C1x C    20.6500  -24.9900
            4   C1x C    18.1300  -23.5200
            5   C1x C    19.8100  -24.0800
            6   N2y N    19.3900  -25.6900 #+
            7   C1x C    18.1300  -24.9200
            8   C1x C    18.9700  -24.2900
            9   C1b C    19.3900  -27.0900
            10  C1b C    18.1776  -27.7900
            11  O2a O    16.9821  -27.0996
            12  C1b C    15.7947  -27.7851
            13  C8y C    14.6035  -27.0971
            14  C8x C    14.6035  -25.6902
            15  C8x C    13.3911  -24.9902
            16  C8x C    12.1787  -25.6902
            17  C8x C    12.1786  -27.0970
            18  C8x C    13.3910  -27.7971
            19  C1d C    19.3900  -21.4200
            20  C8y C    20.6024  -20.7200
            21  C8y C    18.1776  -20.7200
            22  O1a O    20.6024  -22.1200
            23  C8x C    21.7979  -21.4104
            24  C8x C    23.0104  -20.7105
            25  C8x C    23.0106  -19.3105
            26  C8x C    21.8151  -18.6201
            27  C8x C    20.6026  -19.3200
            28  C8x C    18.1776  -19.3202
            29  C8x C    16.9651  -18.6202
            30  C8x C    15.7527  -19.3202
            31  C8x C    15.7527  -20.7200
            32  C8x C    16.9651  -21.4200
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   7 1
            9     6   8 1
            10    6   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   20  27 1
            31   21  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   21  32 1
///
ENTRY       D10181                      Drug
NAME        Umeclidinium bromide (JAN/USAN);
            Incruse ellipta (TN)
FORMULA     C29H34NO2. Br
EXACT_MASS  507.1773
MOL_WEIGHT  508.4898
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      Therapeutic category: 2259
            ATC code: R03BB07
            Chemical structure group: DG01253
            Product (DG01253): D10181<JP/US>
            Product (mixture): D10533<JP/US> D11035<JP/US>
EFFICACY    Bronchodilator, Muscarinic acetylcholine receptor antagonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Quaternary ammonium compound
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 869113-09-7
            PubChem: 135626899
            ChEBI: 79040
            LigandBox: D10181
ATOM        33
            1   C1x C    26.1100  -23.1000
            2   C1z C    24.8500  -22.4000
            3   C1x C    26.1100  -24.6400
            4   C1x C    23.5900  -23.1000
            5   C1x C    25.2700  -23.7300
            6   N2y N    24.8500  -25.3400 #+
            7   C1x C    23.5900  -24.5700
            8   C1x C    24.4300  -23.9400
            9   C1b C    24.8500  -26.7400
            10  C1b C    23.6600  -27.4400
            11  O2a O    22.4000  -26.7400
            12  C1b C    21.2100  -27.4400
            13  C8y C    20.0200  -26.7400
            14  C8x C    20.0200  -25.3400
            15  C8x C    18.8300  -24.6400
            16  C8x C    17.5700  -25.3400
            17  C8x C    17.5700  -26.7400
            18  C8x C    18.8300  -27.4400
            19  C1d C    24.8500  -21.0000
            20  C8y C    26.1100  -20.3000
            21  C8y C    23.6600  -20.3000
            22  O1a O    26.1100  -21.7000
            23  C8x C    27.3000  -21.0000
            24  C8x C    28.4900  -20.3000
            25  C8x C    28.4900  -18.9000
            26  C8x C    27.3000  -18.2000
            27  C8x C    26.1100  -18.9000
            28  C8x C    23.6600  -18.9000
            29  C8x C    22.4000  -18.2000
            30  C8x C    21.2100  -18.9000
            31  C8x C    21.2100  -20.3000
            32  C8x C    22.4000  -21.0000
            33  X   Br   28.1400  -26.8100 #-
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   7 1
            9     6   8 1
            10    6   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    2  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   20  27 1
            31   21  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   21  32 1
///
ENTRY       D10182                      Drug
NAME        Volasertib (USAN)
FORMULA     C34H50N8O3
EXACT_MASS  618.4006
MOL_WEIGHT  618.8126
REMARK      Chemical structure group: DG01417
EFFICACY    Antineoplastic, Polo-like kinase inhibitor
TARGET      PLK1 [HSA:5347] [KO:K06631]
DBLINKS     CAS: 755038-65-4
            PubChem: 135626900
            PDB-CCD: IBI
            LigandBox: D10182
ATOM        45
            1   C8y C    15.0707  -21.0947
            2   C8y C    15.0707  -22.4965
            3   C8x C    16.2622  -23.1974
            4   N5x N    17.5238  -22.4965
            5   C8y C    17.5238  -21.0947
            6   N5x N    16.2622  -20.3938
            7   N1b N    18.7154  -20.3938
            8   N1y N    13.8791  -20.3938
            9   C1y C    12.6175  -21.0947
            10  C5x C    12.6175  -22.4965
            11  N1y N    13.8791  -23.1974
            12  C1c C    13.8791  -18.9920
            13  C1a C    15.0707  -18.2911
            14  C1a C    12.6876  -18.2911
            15  C1b C    11.4260  -20.3938
            16  C1a C    10.2344  -21.0947
            17  O5x O    11.4260  -23.1974
            18  C1a C    13.8791  -24.5992
            19  C8y C    19.9069  -21.0947
            20  C8x C    19.9069  -22.4965
            21  C8x C    21.1685  -23.1974
            22  C8y C    22.3600  -22.4965
            23  C8x C    22.3600  -21.0947
            24  C8y C    21.1685  -20.3938
            25  O2a O    21.1685  -18.9920
            26  C1a C    19.9770  -18.2911
            27  C5a C    23.5516  -23.1974
            28  N1b N    24.7431  -22.4965
            29  O5a O    23.5516  -24.5992
            30  C1y C    25.9346  -23.1974
            31  C1x C    25.9346  -24.5992
            32  C1x C    27.1963  -25.3001
            33  C1y C    28.3878  -24.5992
            34  C1x C    28.3878  -23.1974
            35  C1x C    27.1963  -22.4965
            36  N1y N    29.5793  -25.3001
            37  C1x C    29.5793  -26.7019
            38  C1x C    30.8410  -27.4028
            39  N1y N    32.0325  -26.7019
            40  C1x C    32.0325  -25.3001
            41  C1x C    30.8410  -24.5992
            42  C1b C    33.2240  -27.4028
            43  C1y C    34.4156  -26.7019
            44  C1x C    35.8174  -26.7019
            45  C1x C    35.1165  -25.5104
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 1
            16    9  15 1 #Up
            17   15  16 1
            18   10  17 2
            19   11  18 1
            20    7  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 2
            32   30  28 1 #Up
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   30  35 1
            39   33  36 1 #Down
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   36  41 1
            46   39  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  43 1
///
ENTRY       D10183                      Drug
NAME        Volasertib trihydrochloride (USAN);
            Volasertib hydrochloride (JAN)
FORMULA     C34H50N8O3. 3HCl
EXACT_MASS  726.3306
MOL_WEIGHT  728.1954
REMARK      Chemical structure group: DG01417
EFFICACY    Antineoplastic, Polo-like kinase inhibitor
TARGET      PLK1 [HSA:5347] [KO:K06631]
DBLINKS     CAS: 946161-17-7
            PubChem: 135626901
            LigandBox: D10183
ATOM        48
            1   C8y C    15.0500  -21.0700
            2   C8y C    15.0500  -22.4700
            3   C8x C    16.2400  -23.1700
            4   N5x N    17.5000  -22.4700
            5   C8y C    17.5000  -21.0700
            6   N5x N    16.2400  -20.3700
            7   N1b N    18.6900  -20.3700
            8   N1y N    13.8600  -20.3700
            9   C1y C    12.6000  -21.0700
            10  C5x C    12.6000  -22.4700
            11  N1y N    13.8600  -23.1700
            12  C1c C    13.8600  -18.9700
            13  C1a C    15.0500  -18.2700
            14  C1a C    12.6700  -18.2700
            15  C1b C    11.4100  -20.3700
            16  C1a C    10.2200  -21.0700
            17  O5x O    11.4100  -23.1700
            18  C1a C    13.8600  -24.5700
            19  C8y C    19.8800  -21.0700
            20  C8x C    19.8800  -22.4700
            21  C8x C    21.1400  -23.1700
            22  C8y C    22.3300  -22.4700
            23  C8x C    22.3300  -21.0700
            24  C8y C    21.1400  -20.3700
            25  O2a O    21.1400  -18.9700
            26  C1a C    19.9500  -18.2700
            27  C5a C    23.5200  -23.1700
            28  N1b N    24.7100  -22.4700
            29  O5a O    23.5200  -24.5700
            30  C1y C    25.9000  -23.1700
            31  C1x C    25.9000  -24.5700
            32  C1x C    27.2300  -25.2700
            33  C1y C    28.4200  -24.5700
            34  C1x C    28.4200  -23.1700
            35  C1x C    27.2300  -22.4700
            36  N1y N    29.6100  -25.2700
            37  C1x C    29.6100  -26.6700
            38  C1x C    30.8700  -27.3700
            39  N1y N    32.0600  -26.6700
            40  C1x C    32.0600  -25.2700
            41  C1x C    30.8700  -24.5700
            42  C1b C    33.2500  -27.3700
            43  C1y C    34.4400  -26.6700
            44  C1x C    35.8400  -26.6700
            45  C1x C    35.1400  -25.4800
            46  X   Cl   34.5800  -18.0600
            47  X   Cl   34.5800  -19.6000
            48  X   Cl   34.5800  -21.2100
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    2  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 1
            16    9  15 1 #Up
            17   15  16 1
            18   10  17 2
            19   11  18 1
            20    7  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 2
            32   30  28 1 #Up
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   30  35 1
            39   33  36 1 #Down
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   36  41 1
            46   39  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  43 1
///
ENTRY       D10184                      Drug
NAME        Vortioxetine (USAN);
            Brintellix (TN)
FORMULA     C18H22N2S
EXACT_MASS  298.1504
MOL_WEIGHT  298.4457
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: N06AX26
            Chemical structure group: DG00965
            Product (DG00965): D10185<JP/US>
EFFICACY    Antianxiety, Antidepressant, Serotonin receptor antagonist
COMMENT     Fluoxetine derivatives, thioether type
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HTR1A [HSA:3350] [KO:K04153]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP2A6 [HSA:1548], CYP2C8 [HSA:1558], CYP2B6 [HSA:1555]
INTERACTION  
DBLINKS     CAS: 508233-74-7
            PubChem: 135626902
            ChEBI: 76016
            LigandBox: D10184
ATOM        21
            1   C8x C    16.6600  -18.2000
            2   C8x C    16.6600  -19.6000
            3   C8y C    17.8724  -20.3000
            4   C8y C    19.0849  -19.6000
            5   C8x C    19.0849  -18.2000
            6   C8x C    17.8724  -17.5000
            7   S2a S    17.8724  -21.6998
            8   C8y C    16.6432  -22.4097
            9   C8x C    15.4392  -21.7146
            10  C8x C    14.2268  -22.4146
            11  C8y C    14.2269  -23.8146
            12  C8x C    15.4308  -24.5097
            13  C8y C    16.6432  -23.8097
            14  C1a C    13.0083  -24.5183
            15  C1a C    17.8639  -24.5145
            16  N1y N    20.3160  -20.3110
            17  C1x C    20.3157  -21.6999
            18  C1x C    21.5280  -22.4002
            19  N1x N    22.7406  -21.7005
            20  C1x C    22.7409  -20.3116
            21  C1x C    21.5286  -19.6113
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   13  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
///
ENTRY       D10185                      Drug
NAME        Vortioxetine hydrobromide (JAN/USAN);
            Brintellix (TN);
            Trintellix (TN)
FORMULA     C18H22N2S. HBr
EXACT_MASS  378.0765
MOL_WEIGHT  379.3576
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 1179
            ATC code: N06AX26
            Chemical structure group: DG00965
            Product (DG00965): D10185<JP/US>
EFFICACY    Antidepressant, Antianxiety, Serotonin reuptake inhibitor, Serotonin receptor antagonist/agonist
  DISEASE   Major depressive disorder [DS:H01646]
COMMENT     Fluoxetine derivatives, thioether type
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            HTR1A [HSA:3350] [KO:K04153]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP2C19 [HSA:1557], CYP2C9 [HSA:1559], CYP2A6 [HSA:1548], CYP2C8 [HSA:1558], CYP2B6 [HSA:1555]
INTERACTION  
DBLINKS     CAS: 960203-27-4
            PubChem: 135626903
            ChEBI: 76015
            LigandBox: D10185
ATOM        22
            1   C8x C    21.8400  -20.0200
            2   C8x C    21.8400  -21.4200
            3   C8y C    23.0300  -22.1200
            4   C8y C    24.2900  -21.4200
            5   C8x C    24.2900  -20.0200
            6   C8x C    23.0300  -19.3200
            7   S2a S    23.0300  -23.5200
            8   C8y C    21.8400  -24.2200
            9   C8x C    20.5800  -23.5200
            10  C8x C    19.3900  -24.2200
            11  C8y C    19.3900  -25.6200
            12  C8x C    20.5800  -26.3200
            13  C8y C    21.8400  -25.6200
            14  C1a C    18.2000  -26.3200
            15  C1a C    23.0300  -26.3200
            16  N1y N    25.4800  -22.1200
            17  C1x C    25.4800  -23.5200
            18  C1x C    26.6700  -24.2200
            19  N1x N    27.9300  -23.5200
            20  C1x C    27.9300  -22.1200
            21  C1x C    26.6700  -21.4200
            22  X   Br   28.7000  -26.8100
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   13  15 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
///
ENTRY       D10186                      Drug
NAME        Bitopertin (JAN/USAN);
            Paliflutine
FORMULA     C21H20F7N3O4S
EXACT_MASS  543.1063
MOL_WEIGHT  543.455
EFFICACY    Antipsychotic, Glycine transporter inhibitor
COMMENT     Treatment of schizophrenia
TARGET      SLC6A9 (GLYT1) [HSA:6536] [KO:K05038]
DBLINKS     CAS: 845614-11-1
            PubChem: 135626904
            LigandBox: D10186
ATOM        36
            1   C8y C    13.1600  -17.8500
            2   C8x C    13.1600  -16.4500
            3   C8x C    14.3500  -15.7500
            4   C8y C    15.6100  -16.4500
            5   C8y C    15.6100  -17.8500
            6   C8x C    14.3500  -18.5500
            7   S4a S    11.9700  -18.5500
            8   C5a C    16.8000  -18.5500
            9   N1y N    17.9900  -17.8500
            10  C1x C    17.9900  -16.4500
            11  C1x C    19.2500  -15.7500
            12  N1y N    20.4400  -16.4500
            13  C1x C    20.4400  -17.8500
            14  C1x C    19.2500  -18.5500
            15  C8y C    21.6300  -15.7500
            16  N5x N    21.6300  -14.3500
            17  C8x C    22.8900  -13.6500
            18  C8y C    24.0800  -14.3500
            19  C8x C    24.0800  -15.7500
            20  C8y C    22.8900  -16.4500
            21  C1d C    25.2700  -13.6500
            22  X   F    25.9700  -14.8400
            23  X   F    24.5700  -12.4600
            24  X   F    26.5300  -12.9500
            25  X   F    22.8900  -17.8500
            26  O5a O    16.8000  -19.9500
            27  O2a O    16.8000  -15.7500
            28  C1c C    16.8000  -14.3500
            29  C1a C    10.7576  -19.2500
            30  O3c O    11.2700  -17.3376
            31  O3c O    12.6700  -19.7624
            32  C1d C    18.0124  -13.6500
            33  C1a C    15.5876  -13.6500
            34  X   F    19.2249  -12.9500
            35  X   F    17.3124  -12.4376
            36  X   F    18.7124  -14.8624
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   20  25 1
            28    8  26 2
            29    4  27 1
            30   27  28 1
            31    7  29 1
            32    7  30 2
            33    7  31 2
            34   28  32 1
            35   28  33 1 #Up
            36   32  34 1
            37   32  35 1
            38   32  36 1
///
ENTRY       D10187                      Drug
NAME        Pateclizumab (USAN)
FORMULA     C6436H9910N1710O2004S44
EXACT_MASS  144625.3826
MOL_WEIGHT  144714.6652
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGYTFT SYVIHWVRQA PGKGLEWVGY NNPYNAGTNY
            NEKFKGRFTI SSDKSKNTAY LQMNSLRAED TAVYYCSRPT MLPWFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQAVS SAVAWYQQKP GKAPKLLIYS ASHRYTGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQE SYSTPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Immunosuppressant, Anti-lymphotoxin alpha antibody
COMMENT     Monoclonal antibody
            Immune diseases and disorders
TARGET      LTA (TNFB, TNFSF1) [HSA:4049] [KO:K05468]
INTERACTION  
DBLINKS     CAS: 1202526-59-7
            PubChem: 135626905
///
ENTRY       D10188                      Drug
NAME        Naldemedine (USAN/INN)
FORMULA     C32H34N4O6
EXACT_MASS  570.2478
MOL_WEIGHT  570.6356
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
            Gastrointestinal agent
             DG01770  Laxative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A06AH05
            Chemical structure group: DG01342
            Product (DG01342): D10478<JP/US>
EFFICACY    Anti-emetic, Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced gastrointestinal symptoms
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 135626906
            LigandBox: D10188
ATOM        42
            1   C8y C    18.2376  -18.1136
            2   C8y C    18.2376  -19.4790
            3   C8y C    19.3981  -20.1617
            4   C8y C    20.6270  -19.4790
            5   C8x C    20.6270  -18.1136
            6   C8x C    19.3981  -17.4309
            7   C1z C    19.3981  -21.5271
            8   C1z C    20.6270  -22.2097
            9   C1y C    21.7875  -21.5271
            10  C1x C    21.7875  -20.1617
            11  C1y C    18.2376  -22.2097
            12  C2y C    18.2376  -23.5751
            13  C2y C    19.3981  -24.2578
            14  C1x C    20.6270  -23.5751
            15  O2x O    17.1453  -20.8444
            16  O1a O    17.0770  -17.4309
            17  O1a O    17.0770  -24.2578
            18  C5a C    19.3981  -25.6232
            19  N1b N    20.5587  -26.3058
            20  O5a O    18.2376  -26.3058
            21  C1d C    21.7193  -25.6232
            22  C1x C    20.6270  -20.8444
            23  N1y N    22.9481  -22.2097
            24  C1x C    22.9481  -20.8444
            25  O1a O    21.7875  -23.0972
            26  C1b C    24.3135  -22.2097
            27  C1y C    24.9961  -23.3703
            28  C1x C    24.9771  -24.7166
            29  C1x C    26.1636  -24.0411
            30  C8y C    22.9072  -26.2962
            31  O2x O    22.8937  -27.6711
            32  N5x N    24.1936  -28.1087
            33  C8y C    25.0115  -27.0077
            34  N5x N    24.2170  -25.8896
            35  C8y C    26.3611  -27.0218
            36  C8x C    27.0176  -28.1859
            37  C8x C    28.3828  -28.1998
            38  C8x C    29.0775  -27.0243
            39  C8x C    28.4211  -25.8601
            40  C8x C    27.0558  -25.8463
            41  C1a C    21.7081  -24.2578
            42  C1a C    22.8961  -24.9309
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 1
            17    2  15 1
            18   11  15 1 #Down
            19    1  16 1
            20   12  17 1
            21   13  18 1
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25    7  22 1 #Up
            26    9  23 1 #Up
            27   23  24 1
            28   22  24 1
            29    8  25 1 #Up
            30   23  26 1
            31   26  27 1
            32   28  29 1
            33   29  27 1
            34   27  28 1
            35   21  30 1
            36   30  31 1
            37   31  32 1
            38   32  33 2
            39   33  34 1
            40   30  34 2
            41   33  35 1
            42   35  36 2
            43   36  37 1
            44   37  38 2
            45   38  39 1
            46   39  40 2
            47   35  40 1
            48   21  41 1
            49   21  42 1
///
ENTRY       D10189                      Drug
NAME        Pictilisib (USAN);
            Pictrelisib
FORMULA     C23H27N7O3S2
EXACT_MASS  513.1617
MOL_WEIGHT  513.6356
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
DBLINKS     CAS: 957054-30-7
            PubChem: 135626907
            ChEBI: 65326
            PDB-CCD: GD9
            LigandBox: D10189
ATOM        35
            1   C8x C    10.1500  -25.2000
            2   C8x C    10.1500  -26.6000
            3   C8y C    11.3624  -27.3000
            4   C8y C    12.5749  -26.6000
            5   C8y C    12.5749  -25.2000
            6   C8x C    11.3624  -24.5000
            7   C8y C    13.8060  -24.4890
            8   N5x N    15.0112  -25.1847
            9   C8y C    16.2235  -24.4846
            10  C8y C    16.2235  -23.0846
            11  C8y C    15.0183  -22.3889
            12  N5x N    13.8059  -23.0890
            13  C8x C    17.5551  -24.9171
            14  C8y C    18.3779  -23.7845
            15  S2x S    17.5549  -22.6519
            16  N1y N    15.0185  -21.0004
            17  C1x C    16.2546  -20.2865
            18  C1x C    16.2544  -18.8865
            19  O2x O    15.0419  -18.1867
            20  C1x C    13.8058  -18.9005
            21  C1x C    13.8060  -20.3005
            22  C1b C    19.8099  -23.7840
            23  N1y N    20.5026  -22.5833
            24  C1x C    21.9097  -22.5828
            25  C1x C    22.6093  -21.3701
            26  N1y N    21.9088  -20.1579
            27  C1x C    20.5017  -20.1585
            28  C1x C    19.8022  -21.3712
            29  S4a S    22.6077  -18.9463
            30  C1a C    23.3077  -17.7338
            31  O3c O    23.8202  -19.6463
            32  O3c O    21.3953  -18.2463
            33  N4x N    11.6535  -28.6694
            34  N5x N    13.0459  -28.8158
            35  C8x C    13.6153  -27.5368
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   10  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   14  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 1
            34   29  30 1
            35   29  31 2
            36   29  32 2
            37    3  33 1
            38   33  34 1
            39   34  35 2
            40    4  35 1
///
ENTRY       D10190                      Drug
NAME        Tivozanib hydrochloride (USAN);
            Tivozanib hydrochloride monohydrate;
            Fotivda (TN)
FORMULA     C22H19ClN4O5. HCl. H2O
EXACT_MASS  508.0916
MOL_WEIGHT  509.3393
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03203  VEGFR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EK03
            Chemical structure group: DG01375
            Product (DG01375): D10190<US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor, Receptor tyrosine kinase inhibitor
  DISEASE   Renal cell carcinoma [DS:H00021]
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            KIT (CD117) [HSA:3815] [KO:K05091]
            PDGFRB [HSA:5159] [KO:K05089]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 682745-41-1
            PubChem: 135626908
            LigandBox: D10190
ATOM        34
            1   C8y C    17.0800  -19.3200
            2   C8y C    17.0800  -20.7200
            3   C8x C    18.3400  -21.4200
            4   C8y C    19.5300  -20.7200
            5   C8y C    19.5300  -19.3200
            6   C8x C    18.3400  -18.6200
            7   C8y C    20.7200  -21.4200
            8   C8x C    21.9800  -20.7200
            9   C8x C    21.9800  -19.3200
            10  N5x N    20.7200  -18.6200
            11  O2a O    20.7200  -22.8200
            12  C8y C    21.9800  -23.5200
            13  O2a O    15.8900  -18.6200
            14  C1a C    14.7000  -19.2500
            15  O2a O    15.8900  -21.4200
            16  C1a C    14.7000  -20.7200
            17  C8x C    21.9800  -24.9200
            18  C8y C    23.1700  -25.6200
            19  C8y C    24.3600  -24.9200
            20  C8x C    24.3600  -23.5200
            21  C8x C    23.1700  -22.8200
            22  N1b N    25.6200  -25.6200
            23  C5a C    26.8100  -24.9200
            24  N1b N    28.0000  -25.6200
            25  C8y C    29.1900  -24.9200
            26  O5a O    26.8100  -23.5200
            27  X   Cl   23.1700  -27.0200
            28  C8x C    29.1900  -23.5200
            29  N5x N    30.5200  -25.3400
            30  O2x O    31.3600  -24.2200
            31  C8y C    30.5200  -23.0300
            32  C1a C    30.9400  -21.7700
            33  X   Cl   26.1800  -18.8300
            34  O0  O    29.4000  -18.8300
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16    2  15 1
            17   15  16 1
            18   12  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   12  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 2
            29   18  27 1
            30   25  28 1
            31   25  29 2
            32   29  30 1
            33   30  31 1
            34   28  31 2
            35   31  32 1
///
ENTRY       D10191                      Drug
NAME        Safinamide mesylate (USAN);
            Safinamide mesilate (JAN);
            Safinamide methanesulfonate;
            Xadago (TN);
            Equfina (TN)
FORMULA     C17H19FN2O2. CH4SO3
EXACT_MASS  398.1312
MOL_WEIGHT  398.449
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02917  MAO substrate
              DG03178  MAOA substrate
REMARK      Therapeutic category: 1169
            ATC code: N04BD03
            Chemical structure group: DG01260
            Product (DG01260): D10191<JP/US>
EFFICACY    Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
  DISEASE   Parkinson's disease [DS:H00057]
COMMENT     Treatment of Parkinson's disease
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: MAOA [HSA:4128]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 202825-46-5
            PubChem: 135626909
            LigandBox: D10191
ATOM        27
            1   C8x C     6.0200  -24.5000
            2   C8x C     6.0200  -23.1000
            3   C8x C     7.2100  -22.4000
            4   C8y C     8.4700  -23.1000
            5   C8x C     8.4700  -24.5000
            6   C8y C     7.2100  -25.2000
            7   C1b C     9.6600  -22.4000
            8   O2a O    10.8500  -23.1000
            9   C8y C    12.0400  -22.4000
            10  C8x C    12.0400  -21.0000
            11  C8x C    13.3700  -20.3000
            12  C8y C    14.5600  -21.0000
            13  C8x C    14.5600  -22.4000
            14  C8x C    13.3700  -23.1000
            15  C1b C    15.7500  -20.3000
            16  N1b N    16.9400  -21.0000
            17  C1c C    18.1300  -20.3000
            18  C5a C    19.3200  -21.0000
            19  N1a N    20.5100  -20.3000
            20  O5a O    19.3200  -22.4000
            21  C1a C    18.1300  -18.9000
            22  X   F     7.2100  -26.6000
            23  S4a S    21.9800  -25.1300
            24  O1d O    21.9800  -23.7300
            25  O1d O    21.9800  -26.5300
            26  C1a C    20.5800  -25.1300
            27  O1d O    23.3800  -25.1300
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   17  21 1 #Up
            23    6  22 1
            24   23  24 2
            25   23  25 2
            26   23  26 1
            27   23  27 1
///
ENTRY       D10192                      Drug
NAME        Recombinant adsorbed quadrivalent human papillomavirus virus-like particle vaccine (yeast origin);
            Gardasil (TN);
            Silgard (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BM01
            Product: D10192<JP>
EFFICACY    Active immunization (papillomavirus)
  DISEASE   Cervical cancer [DS:H00030]
            Vulvar cancer [DS:H00029]
            Genital warts; Condyloma acuminata [DS:H01418]
            Anal cancer [DS:H00044]
INTERACTION  
DBLINKS     PubChem: 135626910
///
ENTRY       D10193                      Drug
NAME        Live attenuated human rota virus vaccine, oral;
            Rotarix (TN)
REMARK      Therapeutic category: 6313
            ATC code: J07BH01
            Product: D10193<JP/US>
EFFICACY    Active immunization (rotavirus)
  DISEASE   Prevention of rotavirus gastroenteritis [DS:H00975]
COMMENT     human 89-12 strain which belongs to G1P[8] type
DBLINKS     PubChem: 135626911
///
ENTRY       D10194                      Drug
NAME        Remimazolam besylate (USAN);
            Remimazolam besilate (JAN);
            Anerem (TN);
            Byfavo (TN)
FORMULA     C21H19BrN4O2. C6H6O3S
EXACT_MASS  596.0729
MOL_WEIGHT  597.4802
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
REMARK      Therapeutic category: 1119
            ATC code: N05CD14
            Chemical structure group: DG03105
            Product (DG03105): D10194<JP/US>
EFFICACY    Anesthetic (intravenous), Sedative
COMMENT     Benzodiazepines
            Induction and maintenance of procedural sedation in adults
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 1001415-66-2
            PubChem: 135626912
            LigandBox: D10194
ATOM        38
            1   C8y C    17.2900  -15.1200
            2   N4y N    18.5500  -14.5600
            3   C8y C    19.8100  -15.1900
            4   C1y C    20.0900  -16.5200
            5   C8y C    16.9400  -16.5200
            6   N2x N    19.2500  -17.6400
            7   C2y C    17.8500  -17.6400
            8   N5x N    20.7900  -14.1400
            9   C8x C    20.0900  -12.9500
            10  C8y C    18.6900  -13.1600
            11  C1a C    17.7100  -12.1800
            12  C8x C    16.2400  -14.2100
            13  C8x C    14.9100  -14.6300
            14  C8y C    14.6300  -15.9600
            15  C8x C    15.6100  -16.9400
            16  X   Br   13.3000  -16.3800
            17  C8y C    17.2200  -18.9000
            18  C8x C    15.8200  -18.9000
            19  C8x C    15.1200  -20.1600
            20  C8x C    15.8200  -21.3500
            21  C8x C    17.2200  -21.3500
            22  N5x N    17.9200  -20.0900
            23  C1b C    21.2800  -17.2200
            24  C1b C    22.4700  -16.5200
            25  C7a C    23.6600  -17.2200
            26  O7a O    24.8500  -16.5200
            27  O6a O    23.6600  -18.6200
            28  C1a C    26.0400  -17.2200
            29  C8x C    28.6300  -18.1300
            30  C8x C    28.6300  -19.5300
            31  C8x C    29.8424  -20.2300
            32  C8x C    31.0549  -19.5300
            33  C8x C    31.0549  -18.1300
            34  C8y C    29.8424  -17.4300
            35  S4a S    29.8424  -16.0302
            36  O1d O    31.2424  -16.0302
            37  O1d O    28.4424  -16.0302
            38  O1d O    29.8424  -14.6302
BOND        41
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18   14  16 1
            19    7  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   17  22 2
            26    4  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   34  35 1
            39   35  36 2
            40   35  37 2
            41   35  38 1
///
ENTRY       D10195                      Drug
NAME        Luseogliflozin hydrate (JAN);
            Lusefi (TN)
FORMULA     C23H30O6S. xH2O
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BK07
            Product: D10195<JP>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
INTERACTION  
DBLINKS     PubChem: 135626913
            LigandBox: D10195
ATOM        31
            1   S2x S    14.1400  -14.7700
            2   C1y C    14.1400  -16.1700
            3   C1y C    12.9500  -16.8700
            4   C1y C    11.6900  -16.1700
            5   C1y C    11.6900  -14.7700
            6   C1y C    12.9500  -14.0700
            7   C1b C    12.9500  -12.6700
            8   O1a O    10.5000  -14.0700
            9   O1a O    12.9500  -18.2700
            10  O1a O    10.5000  -16.8700
            11  C8y C    15.3300  -16.8700
            12  C8x C    16.5200  -16.1700
            13  C8y C    17.7800  -16.8700
            14  C8y C    17.7800  -18.2700
            15  C8x C    16.5900  -18.9700
            16  C8y C    15.3300  -18.2700
            17  O2a O    14.1400  -18.9700
            18  C1a C    14.1400  -20.3700
            19  C1b C    18.9700  -16.1700
            20  C8y C    20.1600  -16.8700
            21  C8x C    22.6100  -16.8700
            22  C8y C    22.6100  -18.2700
            23  C8x C    21.4200  -18.9700
            24  C8x C    20.1600  -18.2700
            25  C8x C    21.3500  -16.1700
            26  O2a O    23.8000  -18.9700
            27  C1b C    24.9900  -18.2700
            28  C1a C    26.1800  -18.9700
            29  O1a O    14.1624  -11.9700
            30  C1a C    18.9953  -18.9651
            31  O0  O    25.4800  -13.0200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     5   8 1 #Down
            9     3   9 1 #Down
            10    4  10 1 #Up
            11    2  11 1 #Up
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   17  18 1
            20   13  19 1
            21   19  20 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
            26   20  25 1
            27   25  21 2
            28   22  26 1
            29   26  27 1
            30   27  28 1
            31    7  29 1
            32   14  30 1
BRACKET     1    23.4500  -13.8600   23.4500  -11.9700
            1    26.0400  -11.9700   26.0400  -13.8600
            1  x
  ORIGINAL  1   31
  REPEAT    1 
///
ENTRY       D10196                      Drug
NAME        Ipragliflozin (INN)
FORMULA     C21H21FO5S
EXACT_MASS  404.1094
MOL_WEIGHT  404.4518
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: A10BK05
            Chemical structure group: DG01248
            Product (DG01248): D10196<US> D10200<JP>
            Product (mixture): D11064<JP>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     CAS: 761423-87-4
            PubChem: 163312229
ATOM        28
            1   O2x O    13.0900  -18.2700
            2   C1y C    13.0900  -19.6700
            3   C1y C    11.9000  -20.3700
            4   C1y C    10.6400  -19.6700
            5   C1y C    10.6400  -18.2700
            6   C1y C    11.9000  -17.5700
            7   C1b C    11.9000  -16.1700
            8   O1a O     9.4500  -20.3700
            9   C8y C    14.2800  -20.3700
            10  O1a O    13.0900  -15.4700
            11  O1a O     9.4500  -17.5700
            12  O1a O    11.9000  -21.7700
            13  C8x C    15.4700  -19.6700
            14  C8y C    16.7300  -20.3700
            15  C8y C    16.7300  -21.7700
            16  C8x C    15.5400  -22.4700
            17  C8x C    14.2800  -21.7700
            18  X   F    17.9200  -22.4700
            19  C1b C    17.9200  -19.6700
            20  C8y C    19.1100  -20.3700
            21  S2x S    20.4400  -20.0200
            22  C8y C    21.2100  -21.1400
            23  C8y C    20.3700  -22.1900
            24  C8x C    19.1100  -21.7000
            25  C8x C    22.6100  -21.3500
            26  C8x C    23.1000  -22.6800
            27  C8x C    22.2600  -23.7300
            28  C8x C    20.8600  -23.5200
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     4   8 1 #Up
            9     2   9 1 #Up
            10    7  10 1
            11    5  11 1 #Down
            12    3  12 1 #Down
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    9  17 1
            19   15  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 2
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
///
ENTRY       D10197                      Drug
NAME        Profluthrin (JAN)
FORMULA     C17H18F4O2
EXACT_MASS  330.1243
MOL_WEIGHT  330.3172
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 223419-20-3
            PubChem: 163312230
ATOM        23
            1   C1y C    14.6300  -19.6700
            2   C1y C    16.0300  -19.6700
            3   C1z C    15.3300  -18.4800
            4   C8y C    20.8600  -19.6700
            5   C8y C    22.0500  -18.9700
            6   C8y C    23.3100  -19.6700
            7   C8y C    23.3100  -21.0700
            8   C8y C    22.0500  -21.7700
            9   C8y C    20.8600  -21.0700
            10  C7a C    17.2200  -18.9700
            11  O7a O    18.4100  -19.6700
            12  C1b C    19.6700  -18.9700
            13  X   F    22.0500  -23.1700
            14  X   F    19.6700  -21.7700
            15  X   F    22.0500  -17.5700
            16  X   F    24.5000  -18.9700
            17  O6a O    17.2200  -17.5700
            18  C1a C    24.5700  -21.7700
            19  C2b C    13.4400  -18.9700
            20  C2b C    12.2500  -19.6700
            21  C1a C    11.0600  -18.9700
            22  C1a C    16.0300  -17.2676
            23  C1a C    14.6300  -17.2676
BOND        24
            1     1   2 1
            2     3   1 1
            3     2   3 1
            4     8   9 2
            5     9   4 1
            6     4   5 2
            7     5   6 1
            8    10  11 1
            9    11  12 1
            10   12   4 1
            11    8  13 1
            12    6   7 2
            13    9  14 1
            14    5  15 1
            15    7   8 1
            16    6  16 1
            17   10  17 2
            18    7  18 1
            19   10   2 1
            20   19   1 1
            21   19  20 2
            22   20  21 1
            23    3  22 1
            24    3  23 1
///
ENTRY       D10198                      Drug
NAME        Calcipotriol hydrate (JAN);
            Calcipotriol monohydrate;
            Calcipotriene hydrate;
            Dovonex (TN)
FORMULA     C27H40O3. H2O
EXACT_MASS  430.3083
MOL_WEIGHT  430.62
CLASS       Gastrointestinal agent
             DG01607  Vitamin D derivatives
              DG01606  Activated vitamin D3
REMARK      ATC code: D05AX02
            Chemical structure group: DG00394
            Product (DG00394): D01125<JP/US> D10198<US>
            Product (mixture): D10534<JP/US>
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     synthetic derivative of Calcitriol [CPD:C01673]
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
INTERACTION  
DBLINKS     CAS: 147657-22-5
            PubChem: 163312231
            ChEBI: 90861
ATOM        31
            1   C1x C    17.3600  -15.2600
            2   C1x C    17.3600  -16.6600
            3   C2y C    18.5500  -17.3600
            4   C1y C    19.8100  -16.6600
            5   C1z C    19.8100  -15.2600
            6   C1x C    18.5500  -14.5600
            7   C1x C    21.1400  -17.0800
            8   C1x C    21.9100  -15.9600
            9   C1y C    21.1400  -14.8400
            10  C1a C    19.8100  -13.8600
            11  C2b C    18.5500  -18.8300
            12  C2b C    17.3600  -19.5300
            13  C2y C    17.3600  -20.9300
            14  C1x C    16.1700  -21.6300
            15  C1y C    16.1700  -23.0300
            16  C1x C    17.3600  -23.7300
            17  C1y C    18.5500  -23.0300
            18  C2y C    18.5500  -21.6300
            19  C2a C    19.7400  -20.9300
            20  O1a O    14.9800  -23.7300
            21  O1a O    19.7400  -23.7300
            22  C1c C    21.5600  -13.5100
            23  C2b C    22.9600  -13.5100
            24  C1a C    20.7200  -12.3900
            25  C2b C    23.7300  -12.3200
            26  C1c C    25.1300  -12.3200
            27  O1a O    25.8300  -13.5100
            28  C1y C    25.8300  -11.1300
            29  C1x C    27.0200  -10.4300
            30  C1x C    25.8300   -9.7300
            31  O0  O    25.8300  -22.1200
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 2
            28   25  26 1
            29   26  27 1 #Down
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  28 1
///
ENTRY       D10199                      Drug
NAME        Tapentadol hydrochloride (JAN);
            Nucynta (TN)
FORMULA     C14H23NO. HCl
EXACT_MASS  257.1546
MOL_WEIGHT  257.7995
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 8219
            ATC code: N02AX06
            Chemical structure group: DG00826
            Product (DG00826): D10199<JP/US>
EFFICACY    Analgesic, Opioid receptor agonist, Noradrenaline reuptake inhibitor
  DISEASE   Diabetic peripheral neuropathy (DPN) [DS:H01459]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 175591-09-0
            PubChem: 163312232
ATOM        17
            1   C8y C    17.4300  -17.0800
            2   C8x C    17.4300  -18.4800
            3   C8x C    18.6200  -19.1800
            4   C8x C    19.8800  -18.4800
            5   C8y C    19.8800  -17.0800
            6   C8x C    18.6200  -16.3800
            7   O1a O    16.1700  -16.3800
            8   C1c C    21.0700  -16.3800
            9   C1c C    22.2600  -17.0800
            10  C1b C    21.0700  -14.9800
            11  C1b C    23.4500  -16.3800
            12  C1a C    22.2600  -14.2800
            13  N1c N    24.6400  -17.0800
            14  C1a C    22.2600  -18.4800
            15  C1a C    25.9000  -16.3800
            16  C1a C    24.6400  -18.4800
            17  X   Cl   29.3300  -18.6200
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14    9  14 1 #Down
            15   13  15 1
            16   13  16 1
///
ENTRY       D10200                      Drug
NAME        Ipragliflozin L-proline (JAN);
            Suglat (TN)
FORMULA     C21H21FO5S. C5H9NO2
EXACT_MASS  519.1727
MOL_WEIGHT  519.5823
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 3969
            ATC code: A10BK05
            Chemical structure group: DG01248
            Product (DG01248): D10196<US> D10200<JP>
            Product (mixture): D11064<JP>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     PubChem: 163312233
ATOM        36
            1   O2x O     7.7700  -15.5400
            2   C1y C     7.7700  -16.9400
            3   C1y C     6.5800  -17.6400
            4   C1y C     5.3200  -16.9400
            5   C1y C     5.3200  -15.5400
            6   C1y C     6.5800  -14.8400
            7   C1b C     6.5800  -13.3700
            8   O1a O     4.1300  -17.6400
            9   C8y C     8.9600  -17.6400
            10  O1a O     7.7700  -12.6700
            11  O1a O     4.1300  -14.8400
            12  O1a O     6.5800  -19.0400
            13  C8x C    10.1500  -16.9400
            14  C8y C    11.4800  -17.6400
            15  C8y C    11.4800  -19.0400
            16  C8x C    10.2200  -19.7400
            17  C8x C     8.9600  -19.0400
            18  X   F    12.6700  -19.7400
            19  C1b C    12.6700  -16.9400
            20  C8y C    13.8600  -17.6400
            21  S2x S    15.1900  -17.2900
            22  C8y C    15.9600  -18.4100
            23  C8y C    15.1200  -19.4600
            24  C8x C    13.8600  -18.9700
            25  C8x C    17.3600  -18.6200
            26  C8x C    17.8500  -19.9500
            27  C8x C    17.0100  -21.0000
            28  C8x C    15.6100  -20.7900
            29  C1x C    20.6500  -17.7100
            30  C1x C    21.0700  -19.0400
            31  C1x C    22.4700  -19.0400
            32  C1y C    22.8900  -17.7100
            33  N1x N    21.7700  -16.8700
            34  C6a C    24.0800  -17.0100
            35  O6a O    25.2700  -17.7100
            36  O6a O    24.0800  -15.6100
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     4   8 1 #Up
            9     2   9 1 #Up
            10    7  10 1
            11    5  11 1 #Down
            12    3  12 1 #Down
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    9  17 1
            19   15  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 2
            27   22  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 2
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  33 1
            37   34  35 1
            38   32  34 1 #Down
            39   34  36 2
///
ENTRY       D10202                      Drug
NAME        Bafetinib (USAN)
FORMULA     C30H31F3N8O
EXACT_MASS  576.2573
MOL_WEIGHT  576.6154
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
COMMENT     Oncology, chronic myeloid leukemia
TARGET      BCR-ABL [HSA:25] [KO:K06619]
            LYN [HSA:4067] [KO:K05854]
INTERACTION  
DBLINKS     CAS: 859212-16-1
            PubChem: 163312234
            PDB-CCD: 406
ATOM        42
            1   N1b N    14.7700  -14.0000
            2   C5a C    15.9824  -14.7000
            3   C8y C    13.5576  -14.7000
            4   C8y C    17.1779  -14.0096
            5   O5a O    15.9825  -16.0998
            6   C8x C    12.3621  -14.0096
            7   C8y C    11.1496  -14.7095
            8   C8y C    11.1494  -16.1095
            9   C8x C    12.3449  -16.7999
            10  C8x C    13.5574  -16.1000
            11  C1a C     9.9266  -16.8154
            12  N1b N     9.9184  -13.9985
            13  C8y C     8.7215  -14.6895
            14  N5x N     7.5351  -14.0043
            15  C8y C     6.3226  -14.7042
            16  C8x C     6.3224  -16.1042
            17  C8x C     7.5089  -16.7894
            18  N5x N     8.7214  -16.0895
            19  C8y C     5.0915  -13.9932
            20  C8x C     5.0919  -12.6001
            21  N5x N     3.8796  -11.8998
            22  C8x C     2.6670  -12.5995
            23  N5x N     2.6667  -13.9926
            24  C8x C     3.8789  -14.6929
            25  C8x C    18.3653  -14.6951
            26  C8y C    19.5777  -13.9950
            27  C8y C    19.5776  -12.5950
            28  C8x C    18.3903  -11.9096
            29  C8x C    17.1779  -12.6096
            30  C1b C    20.8045  -11.8864
            31  C1d C    20.8090  -14.7060
            32  N1y N    22.0119  -12.5834
            33  C1x C    22.4211  -13.9287
            34  C1y C    23.8337  -13.9535
            35  C1x C    24.2938  -12.6177
            36  C1x C    23.1655  -11.7673
            37  X   F    22.0045  -15.3963
            38  X   F    20.1090  -15.9184
            39  X   F    21.5090  -13.4936
            40  N1c N    24.6141  -15.0689
            41  C1a C    26.0361  -15.0154
            42  C1a C    24.0039  -16.2972
BOND        46
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    3  10 1
            11    8  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27    4  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32    4  29 1
            33   27  30 1
            34   26  31 1
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  36 1
            41   31  37 1
            42   31  38 1
            43   31  39 1
            44   34  40 1 #Down
            45   40  41 1
            46   40  42 1
///
ENTRY       D10203                      Drug
NAME        Trabedersen (INN/BAN)
FORMULA     C177H225N60O94P17S17
EXACT_MASS  5764.5462
MOL_WEIGHT  5768.685
EFFICACY    Antineoplastic, Translation inhibitor
COMMENT     Antisense oligonucleotide
TARGET      TGFB2 [HSA:7042] [KO:K13376] (mRNA)
DBLINKS     PubChem: 350078323
///
ENTRY       D10204            Mixture   Drug
NAME        L-Arginine L-glutamate hydrate (JAN)
FORMULA     C6H14N4O2. C5H9NO4. xH2O
COMPONENT   L-Arginine hydrochloride [DR:D01126], L-Glutamic acid [DR:D00007], Water [DR:D00001]
EFFICACY    Antihyperammonemic
DBLINKS     PubChem: 163312235
///
ENTRY       D10205            Mixture   Drug
NAME        Sodium phenylacetate and sodium benzoate;
            Ammonul (TN);
            Ucephan (TN)
COMPONENT   Sodium phenylacetate [DR:D05867], Sodium benzoate [DR:D02277]
REMARK      ATC code: A16AX30
            Product: D10205<US>
EFFICACY    Antihyperammonemic
  DISEASE   Hyperammonemia [DS:H01398]
COMMENT     Indication: urea cycle disorders (decreased elevated plasma ammonia glutamine levels)
DBLINKS     PubChem: 163312236
///
ENTRY       D10206            Mixture   Drug
NAME        Olanzapine and fluoxetine hydrochloride;
            Symbyax (TN)
COMPONENT   Olanzapine [DR:D00454], Fluoxetine hydrochloride [DR:D00823]
REMARK      ATC code: N06CA03
            Product: D10206<US>
EFFICACY    Antidepressant
  DISEASE   Bipolar disorder [DS:H01653]
            Major depressive disorder [DS:H01646]
COMMENT     Treatment of depressive
DBLINKS     PubChem: 163312237
///
ENTRY       D10207            Mixture   Drug
NAME        Chlordiazepoxide and amitriptyline hydrochloride;
            Chlordiazepoxide and amitriptyline hcl (TN)
COMPONENT   Chlordiazepoxide [DR:D00267], Amitriptyline hydrochloride [DR:D00809]
REMARK      ATC code: N06CA01
            Product: D10207<US>
EFFICACY    Antidepressant
COMMENT     Treatment of patients with moderate to severe depression associated with moderate to severe anxiety
DBLINKS     PubChem: 163312238
///
ENTRY       D10208            Mixture   Drug
NAME        Dextromethorphan hydrobromide and quinidine sulfate;
            Nuedexta (TN)
COMPONENT   Dextromethorphan hydrobromide hydrate [DR:D00848], Quinidine sulfate hydrate [DR:D02272]
REMARK      ATC code: N07XX59
            Product: D10208<US>
COMMENT     Treatment of pseudobulbar affect (PBA)
DBLINKS     PubChem: 163312239
///
ENTRY       D10209            Mixture   Drug
NAME        Hydralazine hydrochloride and isosorbide dinitrate;
            Bidil (TN)
COMPONENT   Hydralazine hydrochloride [DR:D01302], Isosorbide dinitrate [DR:D00516]
REMARK      Product: D10209<US>
EFFICACY    Vasodilator (peripheral)
COMMENT     Treatment of heart failure
DBLINKS     PubChem: 163312240
///
ENTRY       D10210            Mixture   Drug
NAME        Rifampin, isoniazid and pyrazinamide;
            Rifater (TN)
COMPONENT   Rifampicin [DR:D00211], Isoniazid [DR:D00346], Pyrazinamide [DR:D00144]
REMARK      ATC code: J04AM05
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Pulmonary tuberculosis [DS:H00342]
DBLINKS     PubChem: 163312241
///
ENTRY       D10211                      Drug
NAME        Rotavirus vaccine, live, oral, pentavalent;
            Rotateq (TN)
REMARK      Therapeutic category: 6313
            ATC code: J07BH02
            Product: D10211<JP>
EFFICACY    Active immunization (rotavirus)
  DISEASE   Prevention of rotavirus gastroenteritis [DS:H00975]
COMMENT     Serotypes G1, G2, G3, and G4
DBLINKS     PubChem: 163312242
///
ENTRY       D10212                      Drug
NAME        Recombinant adsorbed bivalent human papillomavirus-like particle vaccine (derived from Trichoplusia ni cells);
            Cervarix (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BM02
            Product: D10212<JP>
EFFICACY    Active immunization (papillomavirus)
INTERACTION  
DBLINKS     PubChem: 163312243
///
ENTRY       D10213                      Drug
NAME        Pneumococcal polysaccharide conjugate vaccine (adsorbed);
            Prevenar (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AL02
EFFICACY    Active immunization (pneumococcal)
INTERACTION  
DBLINKS     PubChem: 163312244
///
ENTRY       D10214                      Drug
NAME        Adsorbed diphtheria-purified pertussis-tetanus-inactivated polio combined vaccine;
            Quattrovac (TN);
            Tetrabik (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6361
            Product: D10214<JP>
EFFICACY    Active immunization
INTERACTION  
DBLINKS     PubChem: 163312245
///
ENTRY       D10215                      Drug
NAME        Adsorbed influenza virus vaccine (H5N1)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BB01
            Product: D10215<JP>
EFFICACY    Active immunization (influenza virus)
COMMENT     Whole virion, inactivated, prepared in cell culture
INTERACTION  
DBLINKS     PubChem: 163312246
///
ENTRY       D10216                      Drug
NAME        Apaflurane (INN/BAN);
            1,1,1,2,3,3,3-Heptafluoropropane
FORMULA     C3HF7
EXACT_MASS  169.9966
MOL_WEIGHT  170.0289
EFFICACY    Pharmaceutic aid (aerosol propellant)
DBLINKS     CAS: 431-89-0
            PubChem: 163312247
ATOM        10
            1   C1d C    16.5200  -15.8900
            2   C1c C    17.7100  -15.1900
            3   C1d C    18.9000  -15.8900
            4   X   F    17.7100  -13.7900
            5   X   F    20.0900  -15.1900
            6   X   F    15.3300  -15.1900
            7   X   F    16.5200  -17.2900
            8   X   F    15.3300  -16.5900
            9   X   F    18.9000  -17.2900
            10  X   F    20.1600  -16.5900
BOND        9
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     1   6 1
            6     1   7 1
            7     1   8 1
            8     3   9 1
            9     3  10 1
///
ENTRY       D10217                      Drug
NAME        Miripirium chloride (INN);
            Quatresin
FORMULA     C20H36N. Cl
EXACT_MASS  325.2536
MOL_WEIGHT  325.9595
EFFICACY    Antiseptic
DBLINKS     CAS: 2748-88-1
            PubChem: 163312248
ATOM        22
            1   C8x C    21.5600  -18.9700
            2   N5y N    21.5600  -17.5700 #+
            3   C8x C    22.7500  -16.8700
            4   C8x C    24.0100  -17.5700
            5   C8y C    24.0100  -18.9700
            6   C8x C    22.7500  -19.6700
            7   C1a C    25.2000  -19.6700
            8   C1b C    20.3700  -16.8700
            9   C1b C    19.1800  -17.5700
            10  C1b C    17.9900  -16.8700
            11  C1b C    16.8000  -17.5700
            12  C1b C    15.6100  -16.8700
            13  C1b C    14.4200  -17.5700
            14  C1b C    13.2300  -16.8700
            15  C1b C    12.0400  -17.5700
            16  C1b C    10.8500  -16.8700
            17  C1b C     9.6600  -17.5700
            18  C1b C     8.4700  -16.8700
            19  C1b C     7.2800  -17.5700
            20  C1b C     6.0900  -16.8700
            21  C1a C     4.9000  -17.5700
            22  X   Cl   19.2500  -19.5300 #-
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
///
ENTRY       D10218                      Drug
NAME        Enzalutamide (JAN/USAN);
            Xtandi (TN)
FORMULA     C21H16F4N4O2S
EXACT_MASS  464.093
MOL_WEIGHT  464.436
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L02BB04
            Product: D10218<JP/US>
EFFICACY    Antineoplastic, Androgen receptor antagonist
  DISEASE   Prostate cancer, castration-resistant [DS:H00024]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 915087-33-1
            PubChem: 163312249
ATOM        32
            1   C1z C    11.6200  -20.5100
            2   N1y N    12.0400  -19.1800
            3   C2y C    13.4400  -19.1800
            4   N1y N    13.8600  -20.5100
            5   C5x C    12.7400  -21.3500
            6   C8y C    15.1900  -20.9300
            7   C8x C    15.1900  -22.3300
            8   C8x C    16.3800  -20.2300
            9   C8y C    17.6400  -20.9300
            10  C8y C    17.6400  -22.3300
            11  C8x C    16.3800  -23.0300
            12  O5x O    12.7400  -22.7500
            13  C3b C    18.8300  -23.0300
            14  N3a N    20.0900  -23.7300
            15  C1d C    18.8300  -20.2300
            16  X   F    20.0900  -19.5300
            17  X   F    19.5300  -21.4200
            18  X   F    18.1300  -19.0400
            19  S0  S    14.2676  -18.0508
            20  C1a C    10.4076  -19.8100
            21  C1a C    10.8486  -21.6783
            22  C8y C    11.2124  -18.0508
            23  C8x C    11.8783  -16.8353
            24  C8y C    11.1503  -15.7095
            25  C8y C     9.7507  -15.6721
            26  C8x C     9.0855  -16.8887
            27  C8x C     9.8135  -18.0845
            28  C5a C     9.0512  -14.4556
            29  N1b N     7.6305  -14.5226
            30  C1a C     6.8590  -13.3214
            31  O5a O     9.7041  -13.2630
            32  X   F    11.8437  -14.4756
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     7   6 2
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    7  11 1
            12    6   8 1
            13    5  12 2
            14   10  13 1
            15   13  14 3
            16    9  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20    3  19 2
            21    1  20 1
            22    1  21 1
            23    2  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   28  31 2
            34   24  32 1
///
ENTRY       D10219                      Drug
NAME        Abediterol (USAN/INN)
FORMULA     C25H30F2N2O4
EXACT_MASS  460.2174
MOL_WEIGHT  460.5135
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01232
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Treatment of asthma and COPD
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 915133-65-2
            PubChem: 163312250
            ChEBI: 142077
ATOM        33
            1   C8x C    29.4700  -18.3400
            2   C8x C    29.4700  -19.7400
            3   C8x C    28.2800  -20.4400
            4   C8x C    27.0200  -19.7400
            5   C8y C    27.0200  -18.3400
            6   C8x C    28.2800  -17.6400
            7   C1d C    25.8300  -17.6400
            8   C1b C    24.5700  -18.3400
            9   O2a O    23.3800  -17.6400
            10  C1b C    22.1900  -18.3400
            11  C1b C    21.0000  -17.6400
            12  C1b C    19.8100  -18.3400
            13  C1b C    18.6200  -17.6400
            14  C1b C    17.4300  -18.3400
            15  C1b C    16.2400  -17.6400
            16  N1b N    15.0500  -18.3400
            17  C1b C    13.8600  -17.6400
            18  C1c C    12.6700  -18.3400
            19  C8y C    11.4800  -17.6400
            20  C8x C    10.2900  -18.3400
            21  C8x C     8.9600  -17.6400
            22  C8y C     8.9600  -16.2400
            23  C8y C    10.2200  -15.5400
            24  C8y C    11.4800  -16.2400
            25  O1a O     7.7700  -15.5400
            26  O1a O    12.6700  -19.7400
            27  X   F    26.8100  -16.6600
            28  X   F    24.8500  -16.6600
            29  N4x N    10.1500  -14.1400
            30  C8y C    11.3400  -13.3700
            31  C8x C    12.6000  -14.0700
            32  C8x C    12.6000  -15.4700
            33  O5x O    11.3400  -11.9700
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   22  25 1
            27   18  26 1 #Down
            28    7  27 1
            29    7  28 1
            30   23  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 2
            34   24  32 1
            35   30  33 2
///
ENTRY       D10220                      Drug
NAME        Abediterol napadisylate (USAN)
FORMULA     (C25H30F2N2O4)2. C10H8O6S2
EXACT_MASS  1208.411
MOL_WEIGHT  1209.3239
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
REMARK      Chemical structure group: DG01232
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
            Treatment of asthma and COPD
TARGET      ADRB2 [HSA:154] [KO:K04142]
INTERACTION  
DBLINKS     CAS: 1044516-17-7
            PubChem: 163312251
ATOM        84
            1   C8x C    26.6700  -18.9000
            2   C8x C    26.6700  -20.3000
            3   C8x C    25.4800  -21.0000
            4   C8x C    24.2200  -20.3000
            5   C8y C    24.2200  -18.9000
            6   C8x C    25.4800  -18.2000
            7   C1d C    23.0300  -18.2000
            8   C1b C    21.7700  -18.9000
            9   O2a O    20.5800  -18.2000
            10  C1b C    19.3900  -18.9000
            11  C1b C    18.2000  -18.2000
            12  C1b C    17.0100  -18.9000
            13  C1b C    15.8200  -18.2000
            14  C1b C    14.6300  -18.9000
            15  C1b C    13.4400  -18.2000
            16  N1b N    12.2500  -18.9000
            17  C1b C    11.0600  -18.2000
            18  C1c C     9.8700  -18.9000
            19  C8y C     8.6800  -18.2000
            20  C8x C     7.4900  -18.9000
            21  C8x C     6.1600  -18.2000
            22  C8y C     6.1600  -16.8000
            23  C8y C     7.4200  -16.1000
            24  C8y C     8.6800  -16.8000
            25  O1a O     4.9700  -16.1000
            26  O1a O     9.8700  -20.3000
            27  X   F    24.0100  -17.2200
            28  X   F    22.0500  -17.2200
            29  N4x N     7.4200  -14.7000
            30  C8y C     8.5400  -13.9300
            31  C8x C     9.8000  -14.6300
            32  C8x C     9.8000  -16.0300
            33  O5x O     8.5400  -12.5300
            34  C8x C    29.6100  -15.3300
            35  C8x C    29.6100  -16.7300
            36  C8x C    30.8000  -17.4300
            37  C8y C    32.0600  -16.7300
            38  C8y C    32.0600  -15.3300
            39  C8y C    30.8000  -14.6300
            40  C8y C    33.2500  -17.4300
            41  C8x C    34.4400  -16.7300
            42  C8x C    34.4400  -15.3300
            43  C8x C    33.2500  -14.6300
            44  S4a S    30.8000  -13.2300
            45  S4a S    33.2500  -18.8300
            46  O1d O    31.8500  -18.8300
            47  O1d O    34.6500  -18.8300
            48  O1d O    33.2500  -20.2300
            49  O1d O    29.4000  -13.2300
            50  O1d O    32.2000  -13.2300
            51  O1d O    30.8000  -11.8300
            52  C8x C    26.6700  -18.9000
            53  C8x C    26.6700  -20.3000
            54  C8x C    25.4800  -21.0000
            55  C8x C    24.2200  -20.3000
            56  C8y C    24.2200  -18.9000
            57  C8x C    25.4800  -18.2000
            58  C1d C    23.0300  -18.2000
            59  C1b C    21.7700  -18.9000
            60  O2a O    20.5800  -18.2000
            61  C1b C    19.3900  -18.9000
            62  C1b C    18.2000  -18.2000
            63  C1b C    17.0100  -18.9000
            64  C1b C    15.8200  -18.2000
            65  C1b C    14.6300  -18.9000
            66  C1b C    13.4400  -18.2000
            67  N1b N    12.2500  -18.9000
            68  C1b C    11.0600  -18.2000
            69  C1c C     9.8700  -18.9000
            70  C8y C     8.6800  -18.2000
            71  C8x C     7.4900  -18.9000
            72  C8x C     6.1600  -18.2000
            73  C8y C     6.1600  -16.8000
            74  C8y C     7.4200  -16.1000
            75  C8y C     8.6800  -16.8000
            76  C8x C     9.8000  -16.0300
            77  C8x C     9.8000  -14.6300
            78  C8y C     8.5400  -13.9300
            79  N4x N     7.4200  -14.7000
            80  O5x O     8.5400  -12.5300
            81  O1a O     4.9700  -16.1000
            82  O1a O     9.8700  -20.3000
            83  X   F    24.0100  -17.2200
            84  X   F    22.0500  -17.2200
BOND        89
            1    34  35 2
            2    35  36 1
            3    36  37 2
            4    37  38 1
            5    38  39 2
            6    34  39 1
            7    37  40 1
            8    40  41 2
            9    41  42 1
            10   42  43 2
            11   38  43 1
            12   39  44 1
            13   40  45 1
            14   45  46 2
            15   45  47 2
            16   45  48 1
            17   44  49 2
            18   44  50 2
            19   44  51 1
            20    1   2 2
            21    2   3 1
            22    3   4 2
            23    4   5 1
            24    5   6 2
            25    1   6 1
            26    5   7 1
            27    7   8 1
            28    8   9 1
            29    9  10 1
            30   10  11 1
            31   11  12 1
            32   12  13 1
            33   13  14 1
            34   14  15 1
            35   15  16 1
            36   16  17 1
            37   17  18 1
            38   18  19 1
            39   19  20 2
            40   20  21 1
            41   21  22 2
            42   22  23 1
            43   23  24 2
            44   19  24 1
            45   22  25 1
            46   18  26 1 #Down
            47    7  27 1
            48    7  28 1
            49   23  29 1
            50   29  30 1
            51   30  31 1
            52   31  32 2
            53   24  32 1
            54   30  33 2
            55   52  53 2
            56   53  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 2
            60   52  57 1
            61   56  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 2
            75   71  72 1
            76   72  73 2
            77   73  74 1
            78   74  75 2
            79   70  75 1
            80   73  81 1
            81   69  82 1 #Down
            82   58  83 1
            83   58  84 1
            84   74  79 1
            85   79  78 1
            86   78  77 1
            87   77  76 2
            88   75  76 1
            89   78  80 2
BRACKET     1     3.5000  -21.2100    3.5000  -11.2000
            1    27.0900  -11.2000   27.0900  -21.2100
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  32  31  30  29  33  25  26  27
            1   28
  REPEAT    1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
            1   84
///
ENTRY       D10221                      Drug
NAME        Enobosarm (USAN)
FORMULA     C19H14F3N3O3
EXACT_MASS  389.0987
MOL_WEIGHT  389.328
EFFICACY    Osteoporosis agent, Androgen receptor modulator
COMMENT     selective androgen receptor modulator (SARM)
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 841205-47-8
            PubChem: 163312252
            PDB-CCD: RLJ
ATOM        28
            1   C8x C     8.1200  -16.8000
            2   C8y C     8.1200  -18.2000
            3   C8x C     9.3324  -18.9000
            4   C8x C    10.5449  -18.2000
            5   C8y C    10.5449  -16.8000
            6   C8x C     9.3324  -16.1000
            7   C3b C     6.9076  -18.9000
            8   N3a N     5.6951  -19.6000
            9   O2a O    11.7760  -16.0890
            10  C1b C    12.9812  -16.7847
            11  C1d C    14.1635  -16.1019
            12  C5a C    15.3575  -16.7912
            13  N1b N    16.5454  -16.1052
            14  O5a O    15.3577  -18.1997
            15  C8y C    17.7365  -16.7929
            16  C8x C    17.7366  -18.1997
            17  C8x C    18.9491  -18.8997
            18  C8y C    20.1615  -18.1996
            19  C8y C    20.1614  -16.7927
            20  C8x C    18.9489  -16.0928
            21  C3b C    21.3730  -18.8990
            22  N3a N    22.5855  -19.5990
            23  C1d C    21.3696  -16.0951
            24  X   F    22.5820  -15.3951
            25  X   F    20.6669  -14.8780
            26  X   F    22.0667  -17.3026
            27  O1a O    13.8012  -14.7496
            28  C1a C    14.8635  -14.8894
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 3
            24   19  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   11  27 1 #Down
            29   11  28 1 #Up
///
ENTRY       D10222                      Drug
NAME        Gemcitabine elaidate (USAN/INN)
FORMULA     C27H43F2N3O5
EXACT_MASS  527.3171
MOL_WEIGHT  527.6442
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
REMARK      ATC code: L01BC05
            Chemical structure group: DG00688
            Product (DG00688): D01155<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     See Gemcitabine [DR:D02368]
TARGET      RRM1 [HSA:6240] [KO:K10807]
INTERACTION  
DBLINKS     CAS: 210829-30-4
            PubChem: 163312253
            ChEBI: 177710
ATOM        37
            1   C1y C    25.6900  -20.7200
            2   C1y C    26.1100  -22.0500
            3   C1z C    27.5100  -22.0500
            4   C1y C    27.9300  -20.7200
            5   O2x O    26.8100  -19.8800
            6   C1b C    24.5000  -20.0200
            7   O7a O    23.3100  -20.7200
            8   O1a O    25.2700  -23.1700
            9   X   F    28.9100  -22.0500
            10  X   F    27.5100  -23.4500
            11  C7a C    22.1200  -20.0200
            12  C1b C    20.9300  -20.7200
            13  O6a O    22.1200  -18.6200
            14  C1b C    19.7400  -20.0200
            15  C1b C    18.5500  -20.7200
            16  C1b C    17.2900  -20.0200
            17  C1b C    16.1000  -20.7900
            18  C1b C    14.9100  -20.0900
            19  C1b C    13.7200  -20.7900
            20  C2b C    12.5300  -20.0900
            21  C2b C    11.3400  -20.7900
            22  C1b C    10.0800  -20.0900
            23  C1b C     8.8900  -20.8600
            24  C1b C     7.7000  -20.1600
            25  C1b C     6.5100  -20.8600
            26  C1b C     5.3200  -20.1600
            27  C1b C     4.1300  -20.8600
            28  C1b C     2.9400  -20.1600
            29  C1a C     1.7500  -20.8600
            30  C8x C    29.1200  -18.6200
            31  N4y N    29.1200  -20.0200
            32  C8y C    30.3100  -20.7200
            33  N5x N    31.5700  -20.0200
            34  C8y C    31.5700  -18.6200
            35  C8x C    30.3100  -17.9200
            36  O5x O    30.2928  -22.1199
            37  N1a N    32.7766  -17.9100
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 1
            8     2   8 1 #Down
            9     3   9 1
            10    3  10 1
            11    7  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   30  35 2
            36    4  31 1 #Up
            37   32  36 2
            38   34  37 1
///
ENTRY       D10223                      Drug
NAME        Ibrutinib (JAN/USAN);
            Imbruvica (TN)
FORMULA     C25H24N6O2
EXACT_MASS  440.1961
MOL_WEIGHT  440.4971
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EL01
            Product: D10223<JP>
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
  DISEASE   Mantle cell lymphoma [DS:H01464]
            Chronic lymphocytic leukemia [DS:H00005]
            Chronic lymphocytic leukemia (chromosome 17p deletion) [DS:H00005]
            Waldenström's macroglobulinemia [DS:H00011]
            Chronic graft versus host disease [DS:H00084]
TARGET      BTK [HSA:695] [KO:K07370]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 936563-96-1
            PubChem: 163312254
            ChEBI: 76612
            PDB-CCD: 1E8
ATOM        33
            1   C8x C    18.4100  -20.7200
            2   N5x N    18.4100  -22.1200
            3   C8y C    19.6000  -22.8200
            4   C8y C    20.8600  -22.1200
            5   C8y C    20.8600  -20.7200
            6   N5x N    19.6000  -20.0200
            7   N1a N    19.6000  -24.2200
            8   C8y C    22.1900  -22.5400
            9   N5x N    22.9600  -21.4200
            10  N4y N    22.1900  -20.3000
            11  C8y C    23.3800  -23.2400
            12  C8x C    23.3800  -24.6400
            13  C8x C    24.6400  -25.3400
            14  C8y C    25.8300  -24.6400
            15  C8x C    25.8300  -23.2400
            16  C8x C    24.6400  -22.5400
            17  O2a O    27.0200  -25.3400
            18  C8y C    28.2100  -24.6400
            19  C8x C    29.4000  -25.3400
            20  C8x C    30.6600  -24.6400
            21  C8x C    30.6600  -23.2400
            22  C8x C    29.4700  -22.5400
            23  C8x C    28.2100  -23.2400
            24  C1y C    22.6800  -18.9700
            25  C1x C    24.0800  -18.6900
            26  N1y N    24.5000  -17.3600
            27  C1x C    23.5900  -16.3100
            28  C1x C    22.1900  -16.5900
            29  C1x C    21.7000  -17.9200
            30  C5a C    25.6900  -16.6600
            31  C2b C    26.8800  -17.3600
            32  O5a O    25.6900  -15.2600
            33  C2a C    28.0700  -16.6600
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   24  10 1 #Down
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
            34   30  31 1
            35   30  26 1
            36   30  32 2
            37   31  33 2
///
ENTRY       D10224                      Drug
NAME        Golvatinib (USAN)
FORMULA     C33H37F2N7O4
EXACT_MASS  633.2875
MOL_WEIGHT  633.6882
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01367
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      MET [HSA:4233] [KO:K05099]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 928037-13-2
            PubChem: 163312255
            ChEBI: 177746
            PDB-CCD: GV0
ATOM        46
            1   N1y N     4.9700  -11.3400
            2   C1x C     4.9700  -12.7400
            3   C1x C     6.1600  -13.4400
            4   N1y N     7.4200  -12.7400
            5   C1x C     7.4200  -11.3400
            6   C1x C     6.1600  -10.6400
            7   C1a C     3.7800  -10.6400
            8   C1y C     8.6100  -13.4400
            9   C1x C     8.6100  -14.8400
            10  C1x C     9.8700  -15.5400
            11  N1y N    11.0600  -14.8400
            12  C1x C    11.0600  -13.4400
            13  C1x C     9.8700  -12.7400
            14  C5a C    12.2500  -15.5400
            15  N1b N    13.4400  -14.8400
            16  O5a O    12.2500  -16.9400
            17  C8y C    14.6300  -15.5400
            18  N5x N    14.6300  -16.9400
            19  C8x C    15.8900  -17.6400
            20  C8x C    17.0800  -16.9400
            21  C8y C    17.0800  -15.5400
            22  C8x C    15.8900  -14.8400
            23  O2a O    18.2700  -14.8400
            24  C8y C    19.4600  -15.5400
            25  C8x C    19.4600  -16.9400
            26  C8y C    20.7200  -17.6400
            27  C8y C    21.9100  -16.9400
            28  C8x C    21.9100  -15.5400
            29  C8x C    20.7200  -14.8400
            30  N1b N    23.1000  -17.6400
            31  C5a C    24.2900  -16.9400
            32  C1z C    25.4800  -17.6400
            33  O5a O    24.2900  -15.5400
            34  C5a C    26.6700  -16.9400
            35  N1b N    27.8600  -17.6400
            36  O5a O    26.6700  -15.5400
            37  C8y C    29.0500  -16.9400
            38  C8x C    30.2400  -17.6400
            39  C8x C    31.5000  -16.9400
            40  C8y C    31.5000  -15.5400
            41  C8x C    30.3100  -14.8400
            42  C8x C    29.0500  -15.5400
            43  X   F    32.6900  -14.8400
            44  C1x C    24.7800  -18.8300
            45  C1x C    26.1800  -18.8300
            46  X   F    20.7372  -19.0399
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   37  42 1
            47   40  43 1
            48   44  45 1
            49   45  32 1
            50   44  32 1
            51   26  46 1
///
ENTRY       D10225                      Drug
NAME        Sacubitril (JAN/USAN/INN)
FORMULA     C24H29NO5
EXACT_MASS  411.2046
MOL_WEIGHT  411.4908
EFFICACY    Antihypertensive, Neprilysin inhibitor
COMMENT     Treatment of cardiovascular disease
TARGET      MME (CD10) [HSA:4311] [KO:K01389]
DBLINKS     CAS: 149709-62-6
            PubChem: 163312256
ATOM        30
            1   C1a C    35.1400  -21.3500
            2   C1b C    33.8800  -20.6500
            3   O7a O    32.6900  -21.3500
            4   C7a C    31.5000  -20.6500
            5   C1c C    30.3100  -21.3500
            6   O6a O    31.5000  -19.1800
            7   C1b C    29.1200  -20.6500
            8   C1c C    27.9300  -21.3500
            9   N1b N    26.6700  -20.6500
            10  C5a C    25.4800  -21.3500
            11  C1b C    24.2900  -20.6500
            12  O5a O    25.4800  -22.7500
            13  C1b C    23.1000  -21.3500
            14  C6a C    21.9100  -20.6500
            15  O6a O    20.7200  -21.3500
            16  O6a O    21.9100  -19.1800
            17  C1b C    27.9472  -22.7499
            18  C1a C    30.3100  -22.7500
            19  C8y C    29.1551  -23.8476
            20  C8x C    28.4417  -25.0532
            21  C8x C    29.1265  -26.3444
            22  C8y C    30.5264  -26.2919
            23  C8x C    31.2486  -25.0764
            24  C8x C    30.5638  -23.8553
            25  C8y C    31.2523  -27.5132
            26  C8x C    30.5618  -28.7456
            27  C8x C    31.2773  -29.9489
            28  C8x C    32.6772  -29.9309
            29  C8x C    33.3677  -28.6985
            30  C8x C    32.6522  -27.4952
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    8  17 1 #Up
            17    5  18 1 #Down
            18   17  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   19  24 1
            25   22  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
///
ENTRY       D10226            Mixture   Drug
NAME        Sacubitril valsartan sodium hydrate (JAN);
            Sacubitril mixture with valsartan;
            Entresto (TN)
FORMULA     (C24H27N5O3. 2Na)2. (C24H28NO5. Na)2. 5H2O
EXACT_MASS  1914.8077
MOL_WEIGHT  1915.9864
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      Therapeutic category: 2149 2190
            ATC code: C09DX04
            Product: D10226<JP/US>
EFFICACY    Antihypertensive
COMMENT     Treatment of cardiovascular disease (chronic heart failure, symptomatic heart failure)
INTERACTION  
DBLINKS     CAS: 936623-90-4
            PubChem: 163312257
ATOM        135
            1   C1a C     4.8300  -19.6700
            2   C1b C     6.0900  -20.3700
            3   O7a O     7.2800  -19.6700
            4   C7a C     8.4700  -20.3700
            5   C1c C     9.6600  -19.6700
            6   O6a O     8.4700  -21.8400
            7   C1b C    10.8500  -20.3700
            8   C1c C    12.0400  -19.6700
            9   N1b N    13.3000  -20.3700
            10  C5a C    14.4900  -19.6700
            11  C1b C    15.6800  -20.3700
            12  O5a O    14.4900  -18.2700
            13  C1b C    16.8700  -19.6700
            14  C6a C    18.0600  -20.3700
            15  O6a O    19.2500  -19.6700 #-
            16  O6a O    18.0600  -21.8400
            17  C1a C     8.9600  -18.4800
            18  C1b C    12.8100  -18.4800
            19  C8y C    12.3900  -17.0800
            20  C8x C    13.1600  -15.8900
            21  C8x C    12.4600  -14.6300
            22  C8y C    11.1300  -14.6300
            23  C8x C    10.3600  -15.8200
            24  C8x C    11.0600  -17.0800
            25  C8y C    10.5000  -13.3700
            26  C8x C    11.2000  -12.1800
            27  C8x C    10.5700  -10.8500
            28  C8x C     9.1700  -10.8500
            29  C8x C     8.4700  -12.0400
            30  C8x C     9.0300  -13.3700
            31  C8x C    24.7800  -19.9500
            32  C8x C    24.7800  -21.3500
            33  C8x C    26.0400  -22.1200
            34  C8x C    27.3000  -21.3500
            35  C8y C    27.3000  -19.9500
            36  C8y C    26.0400  -19.2500
            37  C8y C    28.4900  -19.2500
            38  C8x C    29.6800  -19.9500
            39  C8x C    30.9400  -19.2500
            40  C8y C    30.9400  -17.8500
            41  C8x C    29.7500  -17.1500
            42  C8x C    28.4900  -17.8500
            43  C8y C    26.0400  -17.8500
            44  N4x N    27.1600  -17.0100 #-
            45  N5x N    26.7400  -15.7500
            46  N5x N    25.3400  -15.7500
            47  N5x N    24.8500  -17.0100
            48  C1b C    32.1300  -17.1500
            49  N1c N    32.1300  -15.7500
            50  C1c C    33.3200  -15.0500
            51  C5a C    30.9400  -15.0500
            52  O5a O    29.7500  -15.7500
            53  C1b C    30.9400  -13.6500
            54  C1b C    29.7500  -12.9500
            55  C1b C    29.7500  -11.5500
            56  C1a C    28.5600  -10.8500
            57  C6a C    34.5100  -15.7500
            58  O6a O    35.7000  -15.0500
            59  O6a O    34.5100  -17.1500 #-
            60  C1c C    33.3200  -13.6500
            61  C1a C    32.1300  -12.9500
            62  C1a C    34.5100  -12.9500
            63  Z   Na   27.7200  -14.4900 #+
            64  Z   Na   33.8800  -18.8300 #+
            65  O0  O    40.5300  -18.0600
            66  Z   Na   18.5500  -18.2000 #+
            67  C1a C     4.8300  -19.6700
            68  C1b C     6.0900  -20.3700
            69  O7a O     7.2800  -19.6700
            70  C7a C     8.4700  -20.3700
            71  C1c C     9.6600  -19.6700
            72  C1b C    10.8500  -20.3700
            73  C1c C    12.0400  -19.6700
            74  N1b N    13.3000  -20.3700
            75  C5a C    14.4900  -19.6700
            76  C1b C    15.6800  -20.3700
            77  C1b C    16.8700  -19.6700
            78  C6a C    18.0600  -20.3700
            79  O6a O    19.2500  -19.6700 #-
            80  O6a O    18.0600  -21.8400
            81  O5a O    14.4900  -18.2700
            82  C1b C    12.8100  -18.4800
            83  C8y C    12.3900  -17.0800
            84  C8x C    13.1600  -15.8900
            85  C8x C    12.4600  -14.6300
            86  C8y C    11.1300  -14.6300
            87  C8x C    10.3600  -15.8200
            88  C8x C    11.0600  -17.0800
            89  C8y C    10.5000  -13.3700
            90  C8x C    11.2000  -12.1800
            91  C8x C    10.5700  -10.8500
            92  C8x C     9.1700  -10.8500
            93  C8x C     8.4700  -12.0400
            94  C8x C     9.0300  -13.3700
            95  C1a C     8.9600  -18.4800
            96  O6a O     8.4700  -21.8400
            97  Z   Na   18.5500  -18.2000 #+
            98  C8x C    24.7800  -19.9500
            99  C8x C    24.7800  -21.3500
            100 C8x C    26.0400  -22.1200
            101 C8x C    27.3000  -21.3500
            102 C8y C    27.3000  -19.9500
            103 C8y C    26.0400  -19.2500
            104 C8y C    26.0400  -17.8500
            105 N4x N    27.1600  -17.0100 #-
            106 N5x N    26.7400  -15.7500
            107 N5x N    25.3400  -15.7500
            108 N5x N    24.8500  -17.0100
            109 C8y C    28.4900  -19.2500
            110 C8x C    29.6800  -19.9500
            111 C8x C    30.9400  -19.2500
            112 C8y C    30.9400  -17.8500
            113 C8x C    29.7500  -17.1500
            114 C8x C    28.4900  -17.8500
            115 C1b C    32.1300  -17.1500
            116 N1c N    32.1300  -15.7500
            117 C1c C    33.3200  -15.0500
            118 C6a C    34.5100  -15.7500
            119 O6a O    35.7000  -15.0500
            120 O6a O    34.5100  -17.1500 #-
            121 C1c C    33.3200  -13.6500
            122 C1a C    32.1300  -12.9500
            123 C1a C    34.5100  -12.9500
            124 C5a C    30.9400  -15.0500
            125 O5a O    29.7500  -15.7500
            126 C1b C    30.9400  -13.6500
            127 C1b C    29.7500  -12.9500
            128 C1b C    29.7500  -11.5500
            129 C1a C    28.5600  -10.8500
            130 Z   Na   27.7200  -14.4900 #+
            131 Z   Na   33.8800  -18.8300 #+
            132 O0  O    40.5300  -18.0600
            133 O0  O    40.5300  -18.0600
            134 O0  O    40.5300  -18.0600
            135 O0  O    40.5300  -18.0600
BOND        130
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5  17 1 #Down
            17    8  18 1 #Up
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   19  24 1
            25   22  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   25  30 1
            32   67  68 1
            33   68  69 1
            34   69  70 1
            35   70  71 1
            36   70  96 2
            37   71  72 1
            38   72  73 1
            39   73  74 1
            40   74  75 1
            41   75  76 1
            42   75  81 2
            43   76  77 1
            44   77  78 1
            45   78  79 1
            46   78  80 2
            47   71  95 1 #Down
            48   73  82 1 #Up
            49   82  83 1
            50   83  84 2
            51   84  85 1
            52   85  86 2
            53   86  87 1
            54   87  88 2
            55   83  88 1
            56   86  89 1
            57   89  90 2
            58   90  91 1
            59   91  92 2
            60   92  93 1
            61   93  94 2
            62   89  94 1
            63   31  32 2
            64   32  33 1
            65   33  34 2
            66   34  35 1
            67   35  36 2
            68   31  36 1
            69   35  37 1
            70   37  38 2
            71   38  39 1
            72   39  40 2
            73   40  41 1
            74   41  42 2
            75   37  42 1
            76   36  43 1
            77   43  44 1
            78   44  45 1
            79   45  46 2
            80   46  47 1
            81   43  47 2
            82   40  48 1
            83   48  49 1
            84   49  50 1
            85   49  51 1
            86   51  52 2
            87   51  53 1
            88   53  54 1
            89   54  55 1
            90   55  56 1
            91   50  57 1
            92   57  58 2
            93   57  59 1
            94   50  60 1 #Up
            95   60  61 1
            96   60  62 1
            97   98  99 2
            98   99 100 1
            99  100 101 2
            100 101 102 1
            101 102 103 2
            102  98 103 1
            103 102 109 1
            104 109 110 2
            105 110 111 1
            106 111 112 2
            107 112 113 1
            108 113 114 2
            109 109 114 1
            110 103 104 1
            111 104 105 1
            112 105 106 1
            113 106 107 2
            114 107 108 1
            115 104 108 2
            116 112 115 1
            117 115 116 1
            118 116 117 1
            119 116 124 1
            120 124 125 2
            121 124 126 1
            122 126 127 1
            123 127 128 1
            124 128 129 1
            125 117 118 1
            126 118 119 2
            127 118 120 1
            128 117 121 1 #Up
            129 121 122 1
            130 121 123 1
BRACKET     1     2.1700  -23.4500    2.1700   -9.2400
            1    20.9300   -9.2400   20.9300  -23.4500
            1  2
  ORIGINAL  1    1   2   3   4   5   7   8   9  10  11  13  14  15  16  12  19
            1   20  21  22  23  24  25  26  27  28  29  30  31  32  17  18   6
            1   68
  REPEAT    1   69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84
            1   85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
            1  101
            2    23.7300  -23.5900   23.7300   -9.1700
            2    36.5400   -9.1700   36.5400  -23.5900
            2  2
  ORIGINAL  2   33  34  35  36  37  38  45  46  47  48  49  39  40  41  42  43
            2   44  50  51  52  59  60  61  62  63  64  53  54  55  56  57  58
            2   65  66
  REPEAT    2  102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117
            2  118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133
            2  134 135
            3    38.5000  -18.9700   38.5000  -16.9400
            3    41.1600  -16.9400   41.1600  -18.9700
            3  5
  ORIGINAL  3   67
  REPEAT    3  136 137 138 139
///
ENTRY       D10227                      Drug
NAME        Turoctocog alfa (INN);
            Turoctocog alfa (genetical recombination) (JAN);
            Novoeight (TN)
FORMULA     C7480H11379N1999O2194S68
EXACT_MASS  166487.1295
MOL_WEIGHT  166591.8822
SEQUENCE    (Heavy chain)
            ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL FVEFTDHLFN
            IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA VGVSYWKASE GAEYDDQTSQ
            REKEDDKVFP GGSHTYVWQV LKENGPMASD PLCLTYSYLS HVDLVKDLNS GLIGALLVCR
            EGSLAKEKTQ TLHKFILLFA VFDEGKSWHS ETKNSLMQDR DAASARAWPK MHTVNGYVNR
            SLPGLIGCHR KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL
            MDLGQFLLFC HISSHQHDGM EAYVKVDSCP EEPQLRMKNN EEAEDYDDDL TDSEMDVVRF
            DDDNSPSFIQ IRSVAKKHPK TWVHYIAAEE EDWDYAPLVL APDDRSYKSQ YLNNGPQRIG
            RKYKKVRFMA YTDETFKTRE AIQHESGILG PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI
            TDVRPLYSRR LPKGVKHLKD FPILPGEIFK YKWTVTVEDG PTKSDPRCLT RYYSSFVNME
            RDLASGLIGP LLICYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG
            VQLEDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SIGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR GMTALLKVSS CDKNTGDYYE
            DSYEDISAYL LSKNNAIEPR SFSQNSRHPS QNPPVLKRHQ R
            (Light chain)
            EITRTTLQSD QEEIDYDDTI SVEMKKEDFD IYDEDENQSP RSFQKKTRHY FIAAVERLWD
            YGMSSSPHVL RNRAQSGSVP QFKKVVFQEF TDGSFTQPLY RGELNEHLGL LGPYIRAEVE
            DNIMVTFRNQ ASRPYSFYSS LISYEEDQRQ GAEPRKNFVK PNETKTYFWK VQHHMAPTKD
            EFDCKAWAYF SDVDLEKDVH SGLIGPLLVC HTNTLNPAHG RQVTVQEFAL FFTIFDETKS
            WYFTENMERN CRAPCNIQME DPTFKENYRF HAINGYIMDT LPGLVMAQDQ RIRWYLLSMG
            SNENIHSIHF SGHVFTVRKK EEYKMALYNL YPGVFETVEM LPSKAGIWRV ECLIGEHLHA
            GMSTLFLVYS NKCQTPLGMA SGHIRDFQIT ASGQYGQWAP KLARLHYSGS INAWSTKEPF
            SWIKVDLLAP MIIHGIKTQG ARQKFSSLYI SQFIIMYSLD GKKWQTYRGN STGTLMVFFG
            NVDSSGIKHN IFNPPIIARY IRLHPTHYSI RSTLRMELMG CDLNSCSMPL GMESKAISDA
            QITASSYFTN MFATWSPSKA RLHLQGRSNA WRPQVNNPKE WLQVDFQKTM KVTGVTTQGV
            KSLLTSMYVK EFLISSSQDG HQWTLFFQNG KVKVFQGNQD SFTPVVNSLD PPLLTRYLRI
            HPQSWVHQIA LRMEVLGCEA QDLY
            (Disulfide bridge: H153-H179, H248-H329, H528-554, H630-H711, L184-L210, L251-L255, L373-L421, L426-L578; Sulfation site: H346, H718, H719, H723, L16, L32)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     Recombinant factor VIII [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     CAS: 1192451-26-5
            PubChem: 163312258
///
ENTRY       D10228                      Drug
NAME        Amifampridine (USAN/INN);
            Ruzurgi (TN)
FORMULA     C5H7N3
EXACT_MASS  109.064
MOL_WEIGHT  109.1292
REMARK      ATC code: N07XX05
            Chemical structure group: DG02003
            Product (DG02003): D10689<US>
EFFICACY    Autoimmune disease treatment, Potassium channel blocker
  DISEASE   Lambert-Eaton myasthenic syndrome [DS:H01596]
COMMENT     Symptomatic treatment of Lambert-Eaton myasthenic syndrome (LEMS) in adults
TARGET      KCNA [HSA:3736 3737 3738 3739 3741 3742 3743 3744] [KO:K04874 K04875 K04876 K04877 K04878 K04879 K04880 K04881]
            KCNB [HSA:3745 9312] [KO:K04885 K04886]
            KCNC [HSA:3746 3747 3748 3749] [KO:K04887 K04888 K04889 K04890]
            KCND [HSA:3750 3751 3752] [KO:K04891 K04892 K04893]
DBLINKS     CAS: 54-96-6
            PubChem: 163312259
            PDB-CCD: L89
ATOM        8
            1   C8y C    11.0600  -18.8300
            2   C8x C    11.0600  -20.2300
            3   N5x N    12.2724  -20.9300
            4   C8x C    13.4849  -20.2300
            5   C8x C    13.4849  -18.8300
            6   C8y C    12.2724  -18.1300
            7   N1a N    12.2724  -16.7302
            8   N1a N     9.8476  -18.1300
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
///
ENTRY       D10229                      Drug
NAME        Masitinib (INN)
FORMULA     C28H30N6OS
EXACT_MASS  498.2202
MOL_WEIGHT  498.6424
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      ATC code: L01EX06
EFFICACY    Antineoplastic (veterinary), Receptor tyrosine kinase inhibitor
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
INTERACTION  
DBLINKS     CAS: 790299-79-5
            PubChem: 163312260
            PDB-CCD: G65
ATOM        36
            1   C8x C     8.2600  -13.7200
            2   C8x C     8.2600  -15.1200
            3   C8x C     9.4500  -15.8200
            4   C8y C    10.7100  -15.1200
            5   C8x C    10.7100  -13.7200
            6   N5x N     9.4500  -13.0200
            7   C8y C    11.9000  -15.8200
            8   C8x C    12.3200  -17.1500
            9   S2x S    13.7200  -17.1500
            10  C8y C    14.1400  -15.8200
            11  N5x N    13.0200  -14.9800
            12  N1b N    15.3300  -15.1200
            13  C8y C    16.5200  -15.8200
            14  C8y C    16.5086  -17.2200
            15  C8x C    17.7153  -17.9298
            16  C8x C    18.9334  -17.2397
            17  C8y C    18.8748  -15.8397
            18  C8x C    17.7381  -15.1299
            19  N1b N    20.1121  -15.1195
            20  C5a C    21.3105  -15.8059
            21  C1a C    15.2992  -17.9052
            22  C8y C    22.4915  -15.1185
            23  O5a O    21.2457  -17.2195
            24  C8x C    23.6907  -15.8054
            25  C8x C    24.9008  -15.1013
            26  C8y C    24.8961  -13.7013
            27  C8x C    23.6969  -13.0144
            28  C8x C    22.4868  -13.7185
            29  C1b C    26.1155  -12.9915
            30  N1y N    27.3384  -13.6916
            31  C1x C    27.3430  -15.1197
            32  C1x C    28.5577  -15.8158
            33  N1y N    29.7679  -15.1119
            34  C1x C    29.7633  -13.6838
            35  C1x C    28.5486  -12.9877
            36  C1a C    30.9724  -15.8024
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11   7 1
            13   12  13 1
            14   12  10 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   17  19 1
            22   19  20 1
            23   14  21 1
            24   20  22 1
            25   20  23 2
            26   22  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   22  28 1
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1
            40   33  36 1
///
ENTRY       D10230                      Drug
NAME        Quifenadine (INN)
FORMULA     C20H23NO
EXACT_MASS  293.178
MOL_WEIGHT  293.4027
REMARK      ATC code: R06AX31
EFFICACY    Antiallergic
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 10447-39-9
            PubChem: 163312261
ATOM        22
            1   N1y N    19.1100  -14.5600
            2   C1x C    17.8500  -15.1900
            3   C1x C    18.2700  -16.1700
            4   C1y C    19.8800  -15.7500
            5   C1y C    21.0000  -16.1700
            6   C1x C    20.6500  -15.0500
            7   C1x C    19.8800  -13.8600
            8   C1x C    19.1100  -13.1600
            9   C1d C    21.0000  -17.5700
            10  C8y C    19.8100  -18.2700
            11  C8y C    22.1900  -18.2700
            12  C8x C    18.6200  -17.5700
            13  C8x C    17.3600  -18.2700
            14  C8x C    17.3600  -19.6700
            15  C8x C    18.5500  -20.3700
            16  C8x C    19.8100  -19.6700
            17  C8x C    22.1900  -19.6700
            18  C8x C    23.4500  -20.3700
            19  C8x C    24.6400  -19.6700
            20  C8x C    24.6400  -18.2700
            21  C8x C    23.4500  -17.5700
            22  O1a O    19.8100  -16.8700
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   1 1
            7     7   4 1
            8     1   8 1
            9     7   8 1
            10    5   9 1
            11    9  10 1
            12    9  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   10  16 1
            19   11  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   11  21 1
            25    9  22 1
///
ENTRY       D10231                      Drug
NAME        Flutemetamol F 18 (USAN);
            Vizamyl (TN)
FORMULA     C14H11FN2OS
EXACT_MASS  273.0601
MOL_WEIGHT  274.3133
REMARK      Therapeutic category: 4300
            ATC code: V09AX04
            Product: D10231<JP/US>
EFFICACY    Diagnostic
COMMENT     PET imaging of amyloid plaque
DBLINKS     CAS: 765922-62-1
            PubChem: 163312262
            ChEBI: 76611
ATOM        19
            1   C8x C    13.3000  -19.9500
            2   C8y C    13.3000  -21.3500
            3   C8x C    14.5124  -22.0500
            4   C8x C    15.7249  -21.3500
            5   C8y C    15.7249  -19.9500
            6   C8y C    14.5124  -19.2500
            7   N1b N    16.9560  -19.2390
            8   C1a C    18.1612  -19.9347
            9   X   F    14.5124  -17.8502
            10  C8y C    12.0876  -22.0500
            11  S2x S    10.8274  -21.4888
            12  C8y C     9.9043  -22.5139
            13  C8y C    10.5939  -23.7086
            14  N5x N    11.9432  -23.4219
            15  C8x C     8.5043  -22.5137
            16  C8y C     7.8041  -23.7261
            17  C8x C     8.4938  -24.9208
            18  C8x C     9.8938  -24.9210
            19  O1a O     6.3700  -23.7259
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     6   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 2
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   16  19 1
///
ENTRY       D10232            Crude     Drug
NAME        Cinnamon twig (Non-JPS);
            Cinamomi ramulus;
            Cinnamon branch;
            Keishi
SOURCE      Cinnamon cassia [TAX:119260]
REMARK      Therapeutic category: 5100
            Product: D10232<JP>
EFFICACY    Analgesic, Antibacterial, Antipyretic, Stomachic
COMMENT     Lauraceae (laurel family) Cinnamon cassia twig; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312263
///
ENTRY       D10233            Crude     Drug
NAME        Gentiana macrophylla root (Non-JPS);
            Gentianae macrophyllae radix;
            Large gentian root
COMPONENT   Alkaloid, Gentianine [CPD:C06525], Gentianidine
SOURCE      Gentiana macrophylla [TAX:50765], Gentiana straminea [TAX:50768], Gentiana crassicaulis [TAX:308434], Gentiana dahurica [TAX:225203]
COMMENT     Gentianaceae (gentian family) Gentiana macrophylla, Gentiana straminea, Gentiana crassicaulis, Gentiana dahurica root; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312264
///
ENTRY       D10234            Crude     Drug
NAME        Agarwood (Non-JPS);
            Powdered agarwood (Non-JPS);
            Aquilariae resinatum lignum
COMPONENT   Essential oil, Benzylacetone, p-Methoxybenzylacetone, Hydrocinnamic acid, p-Methoxycinnamic acid, Agarospirol, Agarol, Agarofurans, Agarotetrol
SOURCE      Aquilaria agallocha, Aquilaria crassna [TAX:223751], Aquilaria malaccensis [TAX:223753], Aquilaria sinensis [TAX:210372], Aquilaria filaria [TAX:223764]
COMMENT     Thymelaeaceae (daphne family) Aquilaria agallocha, Aquilaria crassna, Aquilaria malaccensis, Aquilaria sinensis, Aquilaria filaria duramen deposited black resin; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312265
///
ENTRY       D10235            Crude     Drug
NAME        Immature citrus unshiu peel (Non-JPS);
            Citri unshiu pericarpium immaturus;
            Citrus immature fruit and fruit peel
SOURCE      Citrus unshiu [TAX:55188], Citrus reticulata [TAX:85571]
COMMENT     Rutaceae (rue family) Citrus unshiu, Citrus reticulata immature fruit and fruit peel; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312266
///
ENTRY       D10236            Crude     Drug
NAME        Melia fruit (Non-JPS);
            Meliae fructus
COMPONENT   Modified triterpenoid, Toosendanin, Tannin, Organic acid, Malic acid [CPD:C00711]
SOURCE      Melia toosendan [TAX:71608], Melia azedarach [TAX:155640]
EFFICACY    Analgesic, Intestinal regulator
COMMENT     Meliaceae (mahogany family) Melia toosendan, Melia azedarach fruit; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312267
///
ENTRY       D10237            Crude     Drug
NAME        Common rush (Non-JPS);
            Junci herba
COMPONENT   Flavonoid [CPD:C01579], Luteolin [CPD:C01514], Fatty acid [CPD:C00162], Polysaccharide [CPD:C00420], Protein [CPD:C00017]
SOURCE      Juncus effusus [TAX:13579]
COMMENT     Juncaceae (rush family) Juncus effusus stem or above ground part; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312268
///
ENTRY       D10238            Crude     Drug
NAME        Coix fruit with involucre (Non-JPS);
            Coicis fructus cum involucris;
            Adlay
SOURCE      Coix lacryma-jobi [TAX:714458]
COMMENT     Poaceae (grass family) Adlay fruit and bract; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312269
///
ENTRY       D10239            Crude     Drug
NAME        Hop strobile (Non-JPS);
            Luppuli strobilus
SOURCE      Humulus lupulus [TAX:3486]
COMMENT     Cannabaceae (hop family) Hop mature strobile; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312270
///
ENTRY       D10240            Crude     Drug
NAME        Aralia root (Non-JPS);
            Wakyoukatsu;
            Araliae cordatae radix
SOURCE      Aralia cordata [TAX:29746]
REMARK      Therapeutic category: 5100
            Product: D10240<JP>
EFFICACY    Analgesic
COMMENT     Araliaceae (ginseng family) Aralia cordata root
DBLINKS     PubChem: 163312271
///
ENTRY       D10241            Crude     Drug
NAME        Boschniakia herb (Non-JPS);
            Boschniakiae herba
SOURCE      Boschniakia rossica [TAX:48555]
COMMENT     Orobanchaceae (broomrape family) Boschniakia rossica herb; Standards for non-pharmacopoeial crude drugs
DBLINKS     PubChem: 163312272
///
ENTRY       D10242                      Drug
NAME        Lipegfilgrastim (USAN);
            Lonquex (TN)
FORMULA     C866H1372N226O258So. (C2H4O)n
SEQUENCE    MTPLGPASSL PQSFLLKCLE QVRKIQGDGA ALQEKLCATY KLCHPEELVL LGHSLGIPWA
            PLSSCPSQAL QLAGCLSQLH SGLFLYQGLL QALEGISPEL GPTLDTLQLD VADFATTIWQ
            QMEELGMAPA LQPTQGAMPA FASAFQRRAG GVLVASHLQS FLEVSYRVLR HLAQP
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
REMARK      ATC code: L03AA14
EFFICACY    Antineutropenic, Hematopoietic stimulant, Granulocyte colony stimulating factor (G-CSF)
COMMENT     glycosylated and pegylated G-CSF [HSA:1440] [KO:K05423]
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 1117844-87-7
            PubChem: 163312273
///
ENTRY       D10243            Mixture   Drug
NAME        Irbesartan and amlodipine besilate (JP18);
            Aimix (TN)
COMPONENT   Irbesartan [DR:D00523], Amlodipine besilate [DR:D00615]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DB05
            Product: D10243<JP>
EFFICACY    Antihypertensive
COMMENT     Anmlodipine is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 163312274
///
ENTRY       D10244            Mixture   Drug
NAME        Metformin hydrochloride and rosiglitazone maleate;
            Avandamet (TN)
COMPONENT   Rosiglitazone maleate [DR:D00596], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      ATC code: A10BD03
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 163312275
///
ENTRY       D10245            Mixture   Drug
NAME        Bismuth subcitrate, tetracycline and metronidazole;
            Helidac (TN);
            Pylera (TN)
COMPONENT   (Bismuth subcitrate [DR:D07587] | Bismuth subcitrate potassium [DR:D09739]), Tetracycline hydrochloride [DR:D02122], Metronidazole [DR:D00409]
REMARK      ATC code: A02BD08
            Product: D10245<US>
EFFICACY    Antibacterial
  DISEASE   Helicobacter pylori infection [DS:H00320]
INTERACTION  
DBLINKS     PubChem: 163312276
///
ENTRY       D10246            Mixture   Drug
NAME        Omeprazole, clarithromycin and amoxicillin;
            Omeclamox-pak (TN)
COMPONENT   Omeprazole [DR:D00455], Clarithromycin [DR:D00276], (Amoxicillin hydrate [DR:D00229] | Amoxicillin [DR:D07452])
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      ATC code: A02BD05
            Product: D10246<US>
EFFICACY    Antibacterial
  DISEASE   Helicobacter pylori infection [DS:H00320]
COMMENT     Omeprazole is metabolized by CYP2C19 with some contribution from CYP3A4.
            Clarithromycin is an inhibitor and a substrate of CYP3A4, and it is an inhibitor of P-gp.
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 163312277
///
ENTRY       D10247            Mixture   Drug
NAME        Chlordiazepoxide hydrochloride and clidinium bromide;
            Chlordiazepoxide hydrochloride and clidinium buromide (TN)
COMPONENT   Chlordiazepoxide hydrochloride [DR:D00693], Clidinium bromide [DR:D00716]
REMARK      ATC code: A03CA02
            Product: D10247<US>
EFFICACY    Anti-ulcerative (adjunctive)
  DISEASE   Peptic ulcer [DS:H01634]
            Irritable bowel syndrome [DS:H01615]
DBLINKS     PubChem: 163312278
///
ENTRY       D10248            Mixture   Drug
NAME        Docusate sodium and sennosides
COMPONENT   Docusate sodium [DR:D00305], Sennoside [DR:D02171]
REMARK      ATC code: A06AG10
EFFICACY    Laxative, Softener
DBLINKS     PubChem: 163312279
///
ENTRY       D10249            Mixture   Drug
NAME        Irbesartan and hydrochlorothiazide;
            Avalide (TN);
            Ifirmacombi (TN)
COMPONENT   Hydrochlorothiazide [DR:D00340], Irbesartan [DR:D00523]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DA04
            Product: D10249<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312280
///
ENTRY       D10250            Mixture   Drug
NAME        Buprenorphine and naloxone;
            Bunavail (TN);
            Suboxone (TN)
COMPONENT   (Buprenorphine hydrochloride [DR:D00836] | Buprenorphine [DR:D07132]), (Naloxone hydrochloride [DR:D01340] | Naloxone [DR:D08249]), Naloxone hydrochloride dihydrate [DR:D11620]
REMARK      ATC code: N07BC51
            Product: D10250<US>
EFFICACY    Narcotic antagonist
COMMENT     Treatment of opioid dependence
DBLINKS     PubChem: 163312281
///
ENTRY       D10251            Mixture   Drug
NAME        Glimepiride and rosiglitazone maleate;
            Avandaryl (TN)
COMPONENT   Glimepiride [DR:D00593], Rosiglitazone maleate [DR:D00596]
REMARK      ATC code: A10BD04
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     PubChem: 163312282
///
ENTRY       D10252            Mixture   Drug
NAME        Fexofenadine hydrochloride and pseudoephedrine hydrochloride;
            Allegra-d (TN)
COMPONENT   Fexofenadine hydrochloride [DR:D00671], Pseudoephedrine hydrochloride [DR:D00485]
REMARK      Therapeutic category: 4490
            ATC code: R01BA52
            Product: D10252<JP>
EFFICACY    Antiallergic
  DISEASE   Allergic rhinitis [DS:H01360]
INTERACTION  
DBLINKS     PubChem: 163312283
///
ENTRY       D10253            Mixture   Drug
NAME        Alogliptin benzoate and metformin hydrochloride;
            Kazano (TN);
            Vipdomet (TN)
COMPONENT   Alogliptin benzoate [DR:D06553], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03032  Combination of metformin and DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BD13
            Product: D10253<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 163312284
///
ENTRY       D10254                      Drug
NAME        Esflurbiprofen (JAN)
FORMULA     C15H13FO2
EXACT_MASS  244.09
MOL_WEIGHT  244.2609
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01908  Anti-inflammatory drug, propionic acid derivatives
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: M01AE09 M02AA19 M02AA29 R02AX01 S01BC04
            Chemical structure group: DG00755
            Product (DG00755): D00330<JP/US> D01475<JP> D02290<US>
            Product (mixture): D10746<JP>
EFFICACY    Analgesic, Anti-inflammatory, COX inhibitor
TARGET      PTGS1 (COX1) [HSA:5742] [KO:K00509]
            PTGS2 (COX2) [HSA:5743] [KO:K11987]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 51543-39-6
            PubChem: 163312285
            PDB-CCD: FLP
ATOM        18
            1   C8x C     9.1000  -18.1300
            2   C8x C     9.1000  -19.5300
            3   C8x C    10.3124  -20.2300
            4   C8x C    11.5249  -19.5300
            5   C8y C    11.5249  -18.1300
            6   C8x C    10.3124  -17.4300
            7   C8y C    12.7560  -17.4190
            8   C8y C    13.9612  -18.1147
            9   C8x C    15.1735  -17.4146
            10  C8y C    15.1735  -16.0146
            11  C8x C    13.9683  -15.3189
            12  C8x C    12.7559  -16.0190
            13  X   F    13.9616  -19.5296
            14  C1c C    16.3914  -15.3112
            15  C6a C    17.6034  -16.0107
            16  C1a C    16.3911  -13.9300
            17  O6a O    18.7823  -15.3298
            18  O6a O    17.6040  -17.4296
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   14  16 1 #Down
            18   15  17 1
            19   15  18 2
///
ENTRY       D10255                      Drug
NAME        Anagrelide hydrochloride hydrate (JAN);
            Anagrelide hydrochloride monohydrate;
            Agrylin (TN)
FORMULA     C10H7Cl2N3O. HCl. H2O
EXACT_MASS  308.9839
MOL_WEIGHT  310.5643
CLASS       Cardiovascular agent
             DG01507  Phosphodiesterase III inhibitor
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01892  CYP1A2 substrate
REMARK      Therapeutic category: 4299
            ATC code: L01XX35
            Chemical structure group: DG00727
            Product (DG00727): D10255<JP/US>
EFFICACY    Thrombocythemia treatment, Platelet aggregation inhibitor, Phosphodiesterase inhibitor
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
METABOLISM  Enzyme: CYP1A1 [HSA:1543], CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 823178-43-4
            PubChem: 163312286
ATOM        18
            1   N1y N    20.7900  -16.7300
            2   C2y C    20.7900  -18.1300
            3   N2x N    19.6000  -18.8300
            4   C8y C    18.3400  -18.1300
            5   C8y C    18.3400  -16.7300
            6   C1x C    19.5300  -16.0300
            7   C8y C    17.1500  -16.0300
            8   C8y C    15.8900  -16.7300
            9   C8x C    15.8900  -18.1300
            10  C8x C    17.1500  -18.8300
            11  X   Cl   17.1500  -14.6300
            12  X   Cl   14.7000  -16.0300
            13  N1x N    22.1200  -18.5500
            14  C5x C    22.8900  -17.4300
            15  C1x C    22.1200  -16.3100
            16  O5x O    24.2900  -17.4300
            17  X   Cl   26.8800  -15.7500
            18  O0  O    27.3700  -18.8300
BOND        18
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   1 1
            6     1   2 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10   4 1
            12    7  11 1
            13    8  12 1
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17    1  15 1
            18   14  16 2
///
ENTRY       D10256            Mixture   Drug
NAME        Albuterol sulfate and ipratropium bromide;
            Combivent (TN)
COMPONENT   Salbutamol sulfate [DR:D00683], Ipratropium bromide hydrate [DR:D02212]
REMARK      ATC code: R03AL02
            Product: D10256<US>
EFFICACY    Anti-inflammatory, Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
DBLINKS     PubChem: 163312287
///
ENTRY       D10257            Mixture   Drug
NAME        Ezetimibe and simvastatin;
            Vytorin (TN)
COMPONENT   Ezetimibe [DR:D01966], Simvastatin [DR:D00434]
CLASS       Transporter substrate
             DG02856  SLCO1B1 substrate
REMARK      ATC code: C10BA02
            Product: D10257<US>
EFFICACY    Antihyperlipidemic
  DISEASE   Hyperlipidemia [DS:H01635]
            Homozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Simvastatin is a substrate for OATP1B1.
METABOLISM  Transporter: SLCO1B1 [HSA:10599]
INTERACTION  
DBLINKS     PubChem: 163312288
///
ENTRY       D10258            Mixture   Drug
NAME        Simvastatin and sitagliptin phosphate;
            Juvisync (TN)
COMPONENT   Simvastatin [DR:D00434], (Sitagliptin phosphate hydrate [DR:D06645] | Sitagliptin phosphate [DR:D12294])
REMARK      ATC code: A10BH51
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     PubChem: 163312289
///
ENTRY       D10259            Mixture   Drug
NAME        Famotidine, calcium carbonate and magnesium hydroxide;
            Pepcid complete (TN)
COMPONENT   Famotidine [DR:D00318], Magnesium hydroxide [DR:D00731], Calcium carbonate [DR:D00932]
REMARK      ATC code: A02BA53
EFFICACY    Antacid
COMMENT     Relieves of acid indigestion and sour stomach
            OTC drug
DBLINKS     PubChem: 163312290
///
ENTRY       D10260                      Drug
NAME        Glucarpidase (INN);
            Glucarpidase (genetical recombination) (JAN);
            Voraxaze (TN);
            Megludase (TN)
FORMULA     C3670H5926N10114O1140S12
EXACT_MASS  210257.3291
MOL_WEIGHT  210340.1812
SEQUENCE    MRPSIHRTAI AAVLATAFVA GTALAQKRDN VLFQAATDEQ PAVIKTLEKL VNIETGTGDA
            EGIAAAGNFL EAELKNLGFT VTRSKSAGLV VGDNIVGKIK GRGGKNLLLM SHMDTVYLKG
            ILAKAPFRVE GDKAYGPGIA DDKGGNAVIL HTLKLLKEYG VRDYGTITVL FNTDEEKGSF
            GSRDLIQEEA KLADYVLSFE PTSAGDEKLS LGTSGIAYVQ VNITGKASHA GAAPELGVNA
            LVEASDLVLR TMNIDDKAKN LRFNWTIAKA GNVSNIIPAS ATLNADVRYA RNEDFDAAMK
            TLEERAQQKK LPEADVKVIV TRGRPAFNAG EGGKKLVDKA VAYYKEAGGT LGVEERTGGG
            TDAAYAALSG KPVIESLGLP GFGYHSDKAE YVDISAIPRR LYMARRLIMD LGAGK
  TYPE      Peptide
REMARK      Therapeutic category: 3929
            ATC code: V03AF09
            Product: D10260<JP/US>
EFFICACY    Antidote (methotrexate concentrations)
COMMENT     Treatment of toxic plasma (methotrexate concentrations)
DBLINKS     CAS: 9074-87-7
            PubChem: 163312291
///
ENTRY       D10261            Mixture   Drug
NAME        Metformin hydrochloride and sitagliptin phosphate;
            Janumet (TN)
COMPONENT   Metformin hydrochloride [DR:D00944], (Sitagliptin phosphate hydrate [DR:D06645] | Sitagliptin [DR:D08516] | Sitagliptin phosphate [DR:D12294])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03032  Combination of metformin and DPP-4 inhibitor
REMARK      ATC code: A10BD07
            Product: D10261<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 163312292
///
ENTRY       D10262                      Drug
NAME        Saxagliptin hydrochloride;
            Onglyza (TN)
FORMULA     C18H25N3O2. HCl
EXACT_MASS  351.1714
MOL_WEIGHT  351.8709
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: A10BH03
            Chemical structure group: DG00119
            Product (DG00119): D09753<JP> D10262<US>
            Product (mixture): D10263<US> D10826<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
COMMENT     Treatment of type II diabetes mellitus and metabolic syndrome
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 709031-78-7
            PubChem: 163312293
ATOM        24
            1   C1z C    19.3200  -17.4300
            2   C1x C    18.6200  -18.8300
            3   C1y C    18.6200  -20.0900
            4   C1y C    18.1300  -19.3900
            5   C1z C    20.4400  -19.3900
            6   C1x C    17.0800  -20.5100
            7   C1x C    19.7400  -21.0700
            8   C1x C    18.1300  -18.0600
            9   C1x C    19.3200  -20.0200
            10  C1x C    20.4400  -18.0600
            11  C1c C    19.3200  -16.0300
            12  C5a C    20.5100  -15.4000
            13  N1a N    18.1300  -15.4000
            14  N1y N    21.7000  -16.0300
            15  O5a O    20.5100  -14.0000
            16  C1y C    22.1200  -17.3600
            17  C1y C    23.5200  -17.3600
            18  C1x C    23.9400  -15.9600
            19  C1y C    22.7500  -15.2600
            20  C3b C    22.7500  -13.8600
            21  N3a N    22.7500  -12.4600
            22  O1a O    21.7700  -19.3900
            23  C1x C    22.8200  -18.5500
            24  X   Cl   27.2300  -19.8100
BOND        27
            1     1   2 1
            2     2   3 1
            3     8   4 1
            4     4   9 1
            5     9   5 1
            6     5  10 1
            7    10   1 1
            8     1   8 1
            9     3   6 1
            10    3   7 1
            11    4   6 1
            12    5   7 1
            13    1  11 1
            14   11  12 1
            15   11  13 1 #Down
            16   12  14 1
            17   12  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   14  19 1
            23   19  20 1 #Down
            24   20  21 3
            25    5  22 1
            26   17  23 1
            27   23  16 1
///
ENTRY       D10263            Mixture   Drug
NAME        Metformin hydrochloride and saxagliptin hydrochloride;
            Kombiglyze (TN)
COMPONENT   Metformin hydrochloride [DR:D00944], (Saxagliptin [DR:D08996] | Saxagliptin hydrochloride [DR:D10262])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03032  Combination of metformin and DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: A10BD10
            Product: D10263<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     The metabolism of saxagliptin is primarily mediated by cytochrome P450 3A4/5.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     PubChem: 163312294
///
ENTRY       D10264            Mixture   Drug
NAME        Linagliptin and metformin hydrochloride;
            Jentaduet (TN)
COMPONENT   Linagliptin [DR:D09566], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03032  Combination of metformin and DPP-4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: A10BD11
            Product: D10264<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Linagliptin is a P-glycoprotein (P-gp) substrate.
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 163312295
///
ENTRY       D10265            Mixture   Drug
NAME        Glipizide and metformin hydrochloride;
            Metaglip (TN)
COMPONENT   Glipizide [DR:D00335], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03033  Combination of metformin and sulfonylurea
REMARK      ATC code: A10BD02
            Product: D10265<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 163312296
///
ENTRY       D10266            Mixture   Drug
NAME        Glyburide and metformin hydrochloride;
            Glibenclamide and metformin hydrochloride;
            Glucovance (TN)
COMPONENT   Glibenclamide, Glyburide [DR:D00336], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03033  Combination of metformin and sulfonylurea
REMARK      ATC code: A10BD02
            Product: D10266<US>
EFFICACY    Antidiabetic
  DISEASE   Type II diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 163312297
///
ENTRY       D10267            Mixture   Drug
NAME        Methyldopa and hydrochlorothiazide;
            Methyldopa and hydrochlorothiazide (TN)
COMPONENT   (Methyldopa hydrate [DR:D00405] | Methyldopa [DR:D08205]), Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C02LB01
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312298
///
ENTRY       D10268            Mixture   Drug
NAME        Hydrochlorothiazide and lisinopril;
            Prinzide (TN);
            Zestoretic (TN)
COMPONENT   Hydrochlorothiazide [DR:D00340], (Lisinopril hydrate [DR:D00362] | Lisinopril [DR:D08131])
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA03
            Product: D10268<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312299
///
ENTRY       D10269            Mixture   Drug
NAME        Hydrochlorothiazide and triamterene;
            Dyazide (TN)
COMPONENT   Hydrochlorothiazide [DR:D00340], Triamterene [DR:D00386]
REMARK      ATC code: C03EA01
            Product: D10269<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Treatment of edema
DBLINKS     PubChem: 163312300
///
ENTRY       D10270            Mixture   Drug
NAME        Spironolactone and hydrochlorothiazide;
            Aldactazide (TN)
COMPONENT   Spironolactone [DR:D00443], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C03EA01
            Product: D10270<US>
EFFICACY    Antihypertensive
  DISEASE   Nephrotic syndrome [DS:H01657]
            Essential hypertension [DS:H01633]
COMMENT     Treatment of edema associated with congestive heart failure, nephrotic syndrome, essential hypertension
DBLINKS     PubChem: 163312301
///
ENTRY       D10271            Mixture   Drug
NAME        Amiloride hydrochloride and hydrochlorothiazide;
            Amiloride hydrochloride and hydrochlorothiazide (TN)
COMPONENT   Amiloride hydrochloride [DR:D00649], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C03EA01
            Product: D10271<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
DBLINKS     PubChem: 163312302
///
ENTRY       D10272            Mixture   Drug
NAME        Nadolol and bendroflumethiazide;
            Corzide (TN)
COMPONENT   Nadolol [DR:D00432], Bendroflumethiazide [DR:D00650]
REMARK      ATC code: C07BA12
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
DBLINKS     PubChem: 163312303
///
ENTRY       D10273            Mixture   Drug
NAME        Metoprolol and hydrochlorothiazide;
            Dutoprol (TN);
            Lopressor hct (TN)
COMPONENT   (Metoprolol tartrate [DR:D00601] | Metoprolol succinate [DR:D00635]), Hydrochlorothiazide [DR:D00340]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
REMARK      ATC code: C07BB02
            Product: D10273<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Metoprolol is primarily metabolized by CYP2D6.
METABOLISM  Enzyme: CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 163312304
///
ENTRY       D10274            Mixture   Drug
NAME        Propranolol hydrochloride and hydrochlorothiazide;
            Inderide (TN);
            Propranolol hydrochloride and hydrochlorothiazide (TN)
COMPONENT   Propranolol hydrochloride [DR:D00483], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C07BA05
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
DBLINKS     PubChem: 163312305
///
ENTRY       D10275            Mixture   Drug
NAME        Bisoprolol fumarate and hydrochlorothiazide;
            Ziac (TN)
COMPONENT   Bisoprolol fumarate [DR:D00634], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C07BB07
            Product: D10275<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
DBLINKS     PubChem: 163312306
///
ENTRY       D10276            Mixture   Drug
NAME        Captopril and hydrochlorothiazide;
            Capozide (TN)
COMPONENT   Captopril [DR:D00251], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA01
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312307
///
ENTRY       D10277            Mixture   Drug
NAME        Enalapril maleate and hydrochlorothiazide;
            Vaseretic (TN)
COMPONENT   Enalapril maleate [DR:D00621], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA02
            Product: D10277<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312308
///
ENTRY       D10278            Mixture   Drug
NAME        Quinapril hydrochloride and hydrochlorothiazide;
            Accuretic (TN)
COMPONENT   Quinapril hydrochloride [DR:D00459], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA06
            Product: D10278<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312309
///
ENTRY       D10279            Mixture   Drug
NAME        Benazepril hydrochloride and hydrochlorothiazide;
            Lotensin hct (TN)
COMPONENT   Benazepril hydrochloride [DR:D00620], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA07
            Product: D10279<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312310
///
ENTRY       D10280            Mixture   Drug
NAME        Fosinopril and hydrochlorothiazide;
            Fosinopril sodium and hydrochlorothiazide (TN)
COMPONENT   (Fosinopril sodium [DR:D00622] | Fosinopril [DR:D07992]), Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA09
            Product: D10280<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312311
///
ENTRY       D10281            Mixture   Drug
NAME        Moexipril hydrochloride and hydrochlorothiazide;
            Uniretic (TN)
COMPONENT   Hydrochlorothiazide [DR:D00340], Moexipril hydrochloride [DR:D00623]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BA13
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312312
///
ENTRY       D10282            Mixture   Drug
NAME        Trandolapril and verapamil hydrochloride;
            Tarka (TN)
COMPONENT   Trandolapril [DR:D00383], Verapamil hydrochloride [DR:D00619]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BB10
            Product: D10282<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312313
///
ENTRY       D10283            Mixture   Drug
NAME        Eprosartan mesylate and hydrochlorothiazide;
            Teveten htc (TN)
COMPONENT   Eprosartan mesylate [DR:D02082], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DA02
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312314
///
ENTRY       D10284            Mixture   Drug
NAME        Olmesartan medoxomil and hydrochlorothiazide;
            Benicar hct (TN)
COMPONENT   Olmesartan medoxomil [DR:D01204], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DA08
            Product: D10284<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312315
///
ENTRY       D10285            Mixture   Drug
NAME        Amlodipine besylate and olmesartan medoxomil;
            Azor (TN)
COMPONENT   Amlodipine besilate [DR:D00615], Olmesartan medoxomil [DR:D01204]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DB02
            Product: D10285<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312316
///
ENTRY       D10286            Mixture   Drug
NAME        Amlodipine, valsartan and hydrochlorothiazide;
            Exforge hct (TN)
COMPONENT   Amlodipine besilate [DR:D00615], Hydrochlorothiazide [DR:D00340], Valsartan [DR:D00400]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DX01
            Product: D10286<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 163312317
///
ENTRY       D10287            Mixture   Drug
NAME        Aliskiren hemifumarate and valsartan;
            Valturna (TN)
COMPONENT   Aliskiren fumarate [DR:D06412], Valsartan [DR:D00400]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DX02
EFFICACY    Antihypertensive
COMMENT     Treatment of hypertension
INTERACTION  
DBLINKS     PubChem: 163312318
///
ENTRY       D10288            Mixture   Drug
NAME        Olmesartan medoxomil, amlodipine besylate and hydrochlorothiazide;
            Tribenzor (TN)
COMPONENT   Olmesartan medoxomil [DR:D01204], Amlodipine besilate [DR:D00615], Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DX03
            Product: D10288<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Treatment of hypertension
INTERACTION  
DBLINKS     PubChem: 163312319
///
ENTRY       D10289            Mixture   Drug
NAME        Aliskiren hemifumarate and hydrochlorothiazide;
            Tekturna hct (TN)
COMPONENT   Aliskiren fumarate [DR:D06412], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C09XA52
            Product: D10289<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Treatment of hypertension
DBLINKS     PubChem: 163312320
///
ENTRY       D10290            Mixture   Drug
NAME        Aliskiren and amlodipine;
            Aliskiren and amlodipine;
            Tekamulo (TN);
            Rasilamlo (TN)
COMPONENT   (Aliskiren fumarate [DR:D06412] | Aliskiren [DR:D03208]), (Amlodipine besilate [DR:D00615] | Amlodipine [DR:D07450] | Amlodipine maleate [DR:D02914])
REMARK      ATC code: C09XA53
EFFICACY    Antihypertensive
COMMENT     Treatment of hypertension
DBLINKS     PubChem: 163312321
///
ENTRY       D10291            Mixture   Drug
NAME        Aliskiren hemifumarate, amlodipine besylate and hydrochlorothiazide;
            Amturnide (TN)
COMPONENT   Aliskiren fumarate [DR:D06412], Amlodipine besilate [DR:D00615], Hydrochlorothiazide [DR:D00340]
REMARK      ATC code: C09XA54
EFFICACY    Antihypertensive
COMMENT     Treatment of hypertension
DBLINKS     PubChem: 163312322
///
ENTRY       D10292            Mixture   Drug
NAME        Niacin and lovastatin;
            Advicor (TN)
COMPONENT   Nicotinic acid [DR:D00049], Lovastatin [DR:D00359]
REMARK      ATC code: C10BA01
EFFICACY    Antihyperlipidemic
  DISEASE   Hypercholesterolemia [DS:H00155 H01635]
COMMENT     Treatment of hypercholesterolemia
DBLINKS     PubChem: 163312323
///
ENTRY       D10293            Mixture   Drug
NAME        Carbidopa, levodopa and entacapone;
            Stalevo (TN)
COMPONENT   Carbidopa hydrate [DR:D00558], Levodopa [DR:D00059], Entacapone [DR:D00781]
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
              DG02909  COMT inhibitor
            Metabolizing enzyme inhibitor
             DG01643  CYP2C9 inhibitor
REMARK      Therapeutic category: 1169
            ATC code: N04BA03
            Product: D10293<JP/US>
EFFICACY    Antiparkinsonian
  DISEASE   Parkinson disease [DS:H00057]
COMMENT     Entacapone is an inhibitor of COMT and CYP2C9.
INTERACTION CYP inhibition: CYP2C9 [HSA:1559]
            Enzyme inhibition: COMT [HSA:1312]
DBLINKS     PubChem: 163312324
///
ENTRY       D10294            Mixture   Drug
NAME        Perphenazine and amitriptyline hydrochloride;
            Perphenazine and amitriptyline hydrochloride (TN)
COMPONENT   Perphenazine [DR:D00503], Amitriptyline hydrochloride [DR:D00809]
REMARK      ATC code: N06CA01
            Product: D10294<US>
EFFICACY    Antidepressant
  DISEASE   Anxiety [DS:H01662]
            Depressive [DS:H01646]
COMMENT     Treatment of depressive
DBLINKS     PubChem: 163312325
///
ENTRY       D10295            Mixture   Drug
NAME        Mometasone furoate and formoterol fumarate;
            Dulera (TN)
COMPONENT   (Mometasone furoate [DR:D00690] | Mometasone furoate hydrate [DR:D03325]), (Formoterol fumarate [DR:D01373] | Formoterol fumarate hydrate [DR:D05277])
REMARK      ATC code: R03AK09
            Product: D10295<US>
EFFICACY    Antiasthmatic
  DISEASE   Asthma [DS:H00079]
DBLINKS     CAS: 1609016-84-3
            PubChem: 163312326
///
ENTRY       D10296            Mixture   Drug
NAME        Ciprofloxacin hydrochloride and dexamethasone;
            Ciprodex (TN)
COMPONENT   Ciprofloxacin hydrochloride [DR:D02216], Dexamethasone [DR:D00292]
REMARK      ATC code: S02CA06
            Product: D10296<US>
EFFICACY    Anti-infective
COMMENT     Treatment of infections (acute otitis media, acute otitis externa)
DBLINKS     PubChem: 163312327
///
ENTRY       D10297            Mixture   Drug
NAME        Theophylline and dextrose;
            Theophylline in dextrose (TN)
COMPONENT   (Theophylline [DR:D00371] | Theophylline [DR:D06103]), Dextrose [DR:D02325]
REMARK      ATC code: R03DA54
EFFICACY    Antiasthmatic
  DISEASE   Asthma [DS:H00079]
            Emphysema [DS:H01714]
DBLINKS     PubChem: 163312328
///
ENTRY       D10298            Mixture   Drug
NAME        Brimonidine tartrate and timolol maleate;
            Combigan (TN);
            Aibeta (TN)
COMPONENT   Brimonidine tartrate [DR:D02076], Timolol maleate [DR:D00603]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03030  Combination of carbonic anhydrase inhibitor and beta blocker
REMARK      Therapeutic category: 1319
            ATC code: S01ED51
            Product: D10298<JP/US>
EFFICACY    Antiglaucoma
  DISEASE   Glaucoma [DS:H00612]
COMMENT     Treatment of glaucoma, ocular hypertension
INTERACTION  
DBLINKS     PubChem: 163312329
///
ENTRY       D10299            Mixture   Drug
NAME        Nystatin and triamcinolone acetonide;
            Nystatin and triamcinolone acetonide (TN)
COMPONENT   Nystatin [DR:D00202], Triamcinolone acetonide [DR:D00983]
REMARK      ATC code: D07CB01
            Product: D10299<US>
EFFICACY    Antifungal, Anti-inflammatory
  DISEASE   Cutaneous candidiasis [DS:H01109]
COMMENT     Treatment of cutaneous candidiasis
DBLINKS     PubChem: 163312330
///
ENTRY       D10300            Mixture   Drug
NAME        Clotrimazole and betamethasone;
            Lotrisone (TN)
COMPONENT   Clotrimazole [DR:D00282], (Betamethasone dipropionate [DR:D01637] | Betamethasone [DR:D00244])
REMARK      ATC code: D01AC20 D07CC01
            Product: D10300<US>
EFFICACY    Antifungal
  DISEASE   Tinea pedis; Tinea cruris; Tinea corporis [DS:H01316]
COMMENT     Treatment of symptomatic inflammatory (tinea)
DBLINKS     PubChem: 163312331
///
ENTRY       D10301            Mixture   Drug
NAME        Chlorhexidine gluconate and alcohol;
            Prevantics (TN)
COMPONENT   Chlorhexidine gluconate [DR:D00858], (Isopropanol [DR:D00137] | Anhydrous ethanol [DR:D00068] | Ethanol for disinfection [DR:D04855])
REMARK      Therapeutic category: 2619
            ATC code: D08AC52
            Product: D10301<JP>
EFFICACY    Antiseptic, Disinfectant (topical)
DBLINKS     PubChem: 163312332
///
ENTRY       D10302            Mixture   Drug
NAME        Prednisolone acetate and gentamicin;
            Pred-g (TN)
COMPONENT   Prednisolone acetate [DR:D00980], (Gentamicin sulfate [DR:D01063] | Gentamicin [DR:D08013])
REMARK      ATC code: S01CA02
            Product: D10302<US>
EFFICACY    Anti-inflammatory
COMMENT     ophthalmic use, infectious
DBLINKS     PubChem: 163312333
///
ENTRY       D10303            Formula   Drug
NAME        Kanroin
COMPONENT   Rehmannia root [DR:D06736], Glycyrrhiza [DR:D04365], Dendrobium [DR:D09152], Ophiopogon tuber [DR:D06775], Artemisia capillaris flower [DR:D06682], Scutellaria root [DR:D06688], Immature orange [DR:D06706], Loquat leaf [DR:D06781], Asparagus tuber [DR:D06766]
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     PubChem: 163312334
///
ENTRY       D10304                      Drug
NAME        Aladorian (USAN/INN)
FORMULA     C12H13NO4S
EXACT_MASS  267.0565
MOL_WEIGHT  267.3009
REMARK      Chemical structure group: DG02040
EFFICACY    Antiarrhythmic, Ryanodine receptor modulator
COMMENT     Treatment of cardiovascular diseases
TARGET      RYR [HSA:6261 6262 6263] [KO:K04961 K04962 K04963]
DBLINKS     CAS: 865433-00-7
            PubChem: 163312335
ATOM        18
            1   C8y C    17.2200  -15.1900
            2   S2x S    18.4800  -14.5600
            3   C1x C    19.7400  -15.1200
            4   C1x C    20.0900  -16.4500
            5   C8y C    16.9400  -16.5900
            6   N1y N    19.2500  -17.6400
            7   C1x C    17.8500  -17.6400
            8   C5a C    20.4400  -18.3400
            9   C6a C    21.6300  -17.6400
            10  O5a O    20.4400  -19.7400
            11  O6a O    22.8200  -18.3400
            12  O6a O    21.6300  -16.2400
            13  C8x C    16.1700  -14.2800
            14  C8x C    14.8400  -14.7000
            15  C8y C    14.5600  -16.1000
            16  C8x C    15.6100  -17.0100
            17  C1a C    12.1800  -16.1000
            18  O2a O    13.3700  -16.8000
BOND        19
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    9  12 2
            13    1  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    5  16 2
            18   17  18 1
            19   18  15 1
///
ENTRY       D10305                      Drug
NAME        Aladorian sodium (USAN)
FORMULA     C12H12NO4S. Na
EXACT_MASS  289.0385
MOL_WEIGHT  289.2827
REMARK      Chemical structure group: DG02040
EFFICACY    Antiarrhythmic, Ryanodine receptor modulator
COMMENT     Treatment of cardiovascular diseases
TARGET      RYR [HSA:6261 6262 6263] [KO:K04961 K04962 K04963]
DBLINKS     CAS: 1233219-11-8
            PubChem: 163312336
ATOM        19
            1   C8y C    20.7900  -14.9800
            2   S2x S    22.0500  -14.3500
            3   C1x C    23.3100  -14.9100
            4   C1x C    23.6600  -16.2400
            5   C8y C    20.5100  -16.3800
            6   N1y N    22.8200  -17.4300
            7   C1x C    21.4200  -17.4300
            8   C5a C    24.0100  -18.1300
            9   C6a C    25.2000  -17.4300
            10  O5a O    24.0100  -19.5300
            11  O6a O    26.3900  -18.1300 #-
            12  O6a O    25.2000  -16.0300
            13  C8x C    19.7400  -14.0000
            14  C8x C    18.4100  -14.4900
            15  C8y C    18.1300  -15.8900
            16  C8x C    19.1800  -16.8000
            17  C1a C    15.6800  -15.8900
            18  O2a O    16.8700  -16.5900
            19  Z   Na   27.8600  -18.2000 #+
BOND        19
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    9  12 2
            13    1  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    5  16 2
            18   17  18 1
            19   18  15 1
///
ENTRY       D10306                      Drug
NAME        Avatrombopag (USAN/INN)
FORMULA     C29H34Cl2N6O3S2
EXACT_MASS  648.1511
MOL_WEIGHT  649.6547
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: B02BX08
            Chemical structure group: DG01976
            Product (DG01976): D10307<US>
EFFICACY    Antithrombocytopenia, Thrombopoietin receptor agonist
TARGET      MPL (TPOR, CD110) [HSA:4352] [KO:K05082]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 570406-98-3
            PubChem: 163312337
ATOM        42
            1   C8y C    15.3300  -32.7600
            2   N5x N    16.7300  -32.7600
            3   C8y C    17.1500  -31.4300
            4   S2x S    16.0300  -30.5900
            5   C8y C    14.9100  -31.4300
            6   N1y N    13.6500  -30.7300
            7   C1x C    12.4600  -31.4300
            8   C5a C    19.6000  -31.4300
            9   N1b N    18.4100  -30.7300
            10  C1x C    13.6500  -29.3300
            11  C1x C    12.4600  -28.6300
            12  N1y N    11.2700  -29.3300
            13  C1x C    11.2700  -30.7300
            14  C8y C    20.7900  -30.7300
            15  C8x C    21.9800  -31.4300
            16  C8y C    23.2400  -30.7300
            17  C8y C    23.2400  -29.3300
            18  N5x N    21.9800  -28.6300
            19  C8x C    20.7900  -29.3300
            20  C1y C    10.0547  -28.6349
            21  C1x C    10.0489  -27.2303
            22  C1x C     8.8336  -26.5353
            23  C1x C     7.6241  -27.2403
            24  C1x C     7.6299  -28.6449
            25  C1x C     8.8452  -29.3399
            26  C8y C    14.5024  -33.8892
            27  S2x S    13.0900  -33.8834
            28  C8x C    12.6481  -35.2250
            29  C8y C    13.7873  -36.0598
            30  C8x C    14.9334  -35.2343
            31  X   Cl   13.7817  -37.4500
            32  O5a O    19.6000  -32.8300
            33  X   Cl   24.4466  -31.4400
            34  N1y N    24.4466  -28.6200
            35  C1x C    25.6563  -29.3053
            36  C1x C    26.8630  -28.5955
            37  C1y C    26.8516  -27.1955
            38  C1x C    25.6419  -26.5102
            39  C1x C    24.4352  -27.2201
            40  C6a C    28.0636  -26.4823
            41  O6a O    29.2770  -27.1693
            42  O6a O    28.0516  -25.0601
BOND        47
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     6   7 1
            8     8   9 1
            9     3   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15    8  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   12  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    1  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   26  30 2
            35   29  31 1
            36    8  32 2
            37   16  33 1
            38   17  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   34  39 1
            45   37  40 1
            46   40  41 1
            47   40  42 2
///
ENTRY       D10307                      Drug
NAME        Avatrombopag maleate (JAN/USAN);
            Doptelet (TN)
FORMULA     C29H34Cl2N6O3S2. C4H4O4
EXACT_MASS  764.162
MOL_WEIGHT  765.7268
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: B02BX08
            Chemical structure group: DG01976
            Product (DG01976): D10307<US>
EFFICACY    Antithrombocytopenia, Thrombopoietin receptor agonist
  DISEASE   Thrombocytopenia [DS:H00978]
TARGET      MPL (TPOR, CD110) [HSA:4352] [KO:K05082]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 677007-74-8
            PubChem: 163312338
ATOM        50
            1   C2b C    22.0162  -20.7007
            2   C2b C    23.4146  -20.7007
            3   C6a C    21.3169  -21.9117
            4   C6a C    24.1138  -21.9117
            5   O6a O    19.9187  -21.9117
            6   O6a O    22.0066  -23.1059
            7   O6a O    25.5121  -21.9117
            8   O6a O    23.4242  -23.1059
            9   C8y C    11.0600  -19.1100
            10  N5x N    12.4600  -19.1100
            11  C8y C    12.8800  -17.7800
            12  S2x S    11.7600  -16.9400
            13  C8y C    10.6400  -17.7800
            14  N1y N     9.3800  -17.0800
            15  C1x C     8.1900  -17.7800
            16  C5a C    15.3300  -17.7800
            17  N1b N    14.1400  -17.0800
            18  C1x C     9.3800  -15.6800
            19  C1x C     8.1900  -14.9800
            20  N1y N     7.0000  -15.6800
            21  C1x C     7.0000  -17.0800
            22  C8y C    16.5200  -17.0800
            23  C8x C    17.7100  -17.7800
            24  C8y C    18.9700  -17.0800
            25  C8y C    18.9700  -15.6800
            26  N5x N    17.7100  -14.9800
            27  C8x C    16.5200  -15.6800
            28  C1y C     5.7400  -14.9800
            29  C1x C     5.7400  -13.5800
            30  C1x C     4.5500  -12.8800
            31  C1x C     3.3600  -13.5800
            32  C1x C     3.3600  -14.9800
            33  C1x C     4.5500  -15.6800
            34  C8y C    10.2200  -20.2300
            35  S2x S     8.8200  -20.2300
            36  C8x C     8.4000  -21.5600
            37  C8y C     9.5200  -22.4000
            38  C8x C    10.6400  -21.5600
            39  X   Cl    9.5200  -23.7300
            40  O5a O    15.3300  -19.1800
            41  X   Cl   20.1600  -17.7800
            42  N1y N    20.1600  -14.9100
            43  C1x C    21.3500  -15.6100
            44  C1x C    22.5400  -14.9100
            45  C1y C    22.5400  -13.5100
            46  C1x C    21.3500  -12.8100
            47  C1x C    20.1600  -13.5100
            48  C6a C    23.8000  -12.8100
            49  O6a O    24.9900  -13.5100
            50  O6a O    23.7300  -11.4100
BOND        54
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12    9  13 2
            13   13  14 1
            14   14  15 1
            15   16  17 1
            16   11  17 1
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   15  21 1
            22   16  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   20  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   28  33 1
            36    9  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   34  38 2
            42   37  39 1
            43   16  40 2
            44   24  41 1
            45   25  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   42  47 1
            52   45  48 1
            53   48  49 1
            54   48  50 2
///
ENTRY       D10308                      Drug
NAME        Baricitinib (JAN/USAN/INN);
            Olumiant (TN)
FORMULA     C16H17N7O2S
EXACT_MASS  371.1164
MOL_WEIGHT  371.4169
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02860  SLC22A8 substrate
             DG03002  SLC47A2 substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AA37
            Product: D10308<JP/US>
EFFICACY    Anti-inflammatory, Antirheumatic, Immunosuppressant, Janus kinase (JAK) inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
COMMENT     Treatment of autoimmune diseases, inflammatory disease, rheumatoid arthritis
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLC22A8 [HSA:9376], SLC47A2 [HSA:146802]
INTERACTION  
DBLINKS     CAS: 1187594-09-7
            PubChem: 163312339
            ChEBI: 95341
            PDB-CCD: 3JW
ATOM        26
            1   C8y C    21.8059  -18.3269
            2   C8y C    21.8059  -19.7308
            3   N5x N    20.6126  -20.4327
            4   C8x C    19.3491  -19.7308
            5   N5x N    19.3491  -18.3269
            6   C8y C    20.6126  -17.6250
            7   C8x C    23.1396  -17.9057
            8   C8x C    23.9819  -19.0288
            9   N4x N    23.1396  -20.1519
            10  C8y C    20.6126  -16.2211
            11  C8x C    19.4895  -15.3787
            12  N4y N    19.9107  -14.1152
            13  N5x N    21.3146  -14.1152
            14  C8x C    21.7357  -15.3787
            15  C1z C    18.7174  -13.4133
            16  C1x C    17.8049  -12.3604
            17  N1y N    16.7519  -13.2729
            18  C1x C    17.6645  -14.3258
            19  C1b C    19.6299  -12.3604
            20  C3b C    21.1040  -12.3604
            21  N3a N    22.5079  -12.3604
            22  S4a S    15.3481  -13.2729
            23  O3c O    15.3481  -11.8690
            24  O3c O    15.3481  -14.6768
            25  C1b C    13.9442  -13.2729
            26  C1a C    13.2422  -12.0572
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  12 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   15  18 1
            22   15  19 1
            23   19  20 1
            24   20  21 3
            25   17  22 1
            26   22  23 2
            27   22  24 2
            28   22  25 1
            29   25  26 1
///
ENTRY       D10309                      Drug
NAME        Brexpiprazole (JAN/USAN/INN);
            Rexulti (TN)
FORMULA     C25H27N3O2S
EXACT_MASS  433.1824
MOL_WEIGHT  433.5658
CLASS       Neuropsychiatric agent
             DG01483  5-HT1A-receptor agonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AX16
            Product: D10309<JP/US>
EFFICACY    Antipsychotic
  DISEASE   Major depressive disorder [DS:H01646]
            Schizophrenia [DS:H01649]
COMMENT     Serotonin-dopamine activity modulator (SDAM)
            Treatment of schizophrenia, psychiatric disorders
TARGET      DRD2 [HSA:1813] [KO:K04145]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 913611-97-9
            PubChem: 172232423
ATOM        31
            1   C8y C    16.9400  -18.4800
            2   C8x C    16.9400  -17.0800
            3   C8x C    15.7500  -16.3800
            4   C8x C    15.7500  -19.1800
            5   C8y C    14.4900  -18.4800
            6   C8y C    14.4900  -17.0800
            7   C8x C    12.1100  -17.0100
            8   C8y C    12.1100  -18.4100
            9   N4x N    13.3000  -19.1800
            10  O5x O    10.8500  -19.1100
            11  O2a O    18.1300  -19.1800
            12  C1b C    19.3900  -18.4800
            13  C1b C    20.5800  -19.1800
            14  C1b C    21.7700  -18.4800
            15  C1b C    23.0300  -19.1800
            16  N1y N    24.2200  -18.4800
            17  C1x C    25.4100  -19.1800
            18  C1x C    26.6700  -18.4800
            19  N1y N    26.6700  -17.0800
            20  C1x C    25.4100  -16.3800
            21  C1x C    24.2200  -17.0800
            22  C8y C    27.8600  -16.3800
            23  C8y C    29.0500  -17.0800
            24  C8y C    30.3100  -16.3800
            25  C8x C    30.3100  -14.9800
            26  C8x C    29.0500  -14.2800
            27  C8x C    27.8600  -14.9800
            28  C8x C    13.3000  -16.3800
            29  C8x C    29.3300  -18.4800
            30  C8x C    30.7300  -18.6900
            31  S2x S    31.3600  -17.3600
BOND        35
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    28   7 2
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29    3   6 2
            30   13  14 1
            31    6  28 1
            32   23  29 1
            33   29  30 2
            34   30  31 1
            35   24  31 1
///
ENTRY       D10310                      Drug
NAME        Balugrastim (USAN/INN)
FORMULA     C3776H5918N1008O1130S49
EXACT_MASS  85032.2921
MOL_WEIGHT  85086.6527
SEQUENCE    DAHKSEVAHR FKDLGEENFK ALVLIAFAQY LQQCPFEDHV KLVNEVTEFA KTCVADESAE
            NCDKSLHTLF GDKLCTVATL RETYGEMADC CAKQEPERNE CFLQHKDDNP NLPRLVRPEV
            DVMCTAFHDN EETFLKKYLY EIARRHPYFY APELLFFAKR YKAAFTECCQ AADKAACLLP
            KLDELRDEGK ASSAKQRLKC ASLQKFGERA FKAWAVARLS QRFPKAEFAE VSKLVTDLTK
            VHTECCHGDL LECADDRADL AKYICENQDS ISSKLKECCE KPLLEKSHCI AEVENDEMPA
            DLPSLAADFV ESKDVCKNYA EAKDVFLGMF LYEYARRHPD YSVVLLLRLA KTYETTLEKC
            CAAADPHECY AKVFDEFKPL VEEPQNLIKQ NCELFEQLGE YKFQNALLVR YTKKVPQVST
            PTLVEVSRNL GKVGSKCCKH PEAKRMPCAE DYLSVVLNQL CVLHEKTPVS DRVTKCCTES
            LVNRRPCFSA LEVDETYVPK EFNAETFTFH ADICTLSEKE RQIKKQTALV ELVKHKPKAT
            KEQLKAVMDD FAAFVEKCCK ADDKETCFAE EGKKLVAASQ AALGLTPLGP ASSLPQSFLL
            KCLEQVRKIQ GDGAALQEKL CATYKLCHPE ELVLLGHSLG IPWAPLSSCP SQALQLAGCL
            SQLHSGLFLY QGLLQALEGI SPELGPTLDT LQLDVADFAT TIWQQMEELG MAPALQPTQG
            AMPAFASAFQ RRAGGVLVAS HLQSFLEVSY RVLRHLAQP
            (Disulfide bridge: 53-62, 75-91, 90-101, 124-169, 168-177, 200-246, 245-253, 265-279, 278-289, 316-361, 360-369, 392-438, 437-448, 461-477, 476-487, 514-559, 558-567, 621-627 649-659)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
REMARK      ATC code: L03AA15
EFFICACY    Antineutropenic, Granulocyte colony stimulating factor (G-CSF)
COMMENT     Treatment of chemotherapy-associated neutropenia
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 527698-09-5
            PubChem: 163312340
///
ENTRY       D10311                      Drug
NAME        Blisibimod (USAN/INN)
FORMULA     C2836H4376N756O858S26
EXACT_MASS  63583.4769
MOL_WEIGHT  63623.331
SEQUENCE    GCKWDLLIKQ WVCDPLGSGS ATGGSGSTAS SGSGSATHML PGCKWDLLIK QWVCDPLGGG
            GGVDKTHTCP PCPAPELLGG PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW
            YVDGVEVHNA KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS
            KAKGQPREPQ VYTLPPSRDE LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV
            LDSDGSFFLY SKLTVDKSRW QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Disulfide bridge: 2-13, 2'-13', 43-54, 43'-54', 69-69', 72-72', 104-164, 104'-164', 210-268, 210'-268')
  TYPE      Peptide
EFFICACY    Immunosuppressant
COMMENT     Autoimmune diseases
DBLINKS     CAS: 1236126-45-6
            PubChem: 163312341
///
ENTRY       D10312                      Drug
NAME        Clazakizumab (USAN/INN)
FORMULA     C6426H9972N1724O2032S42
EXACT_MASS  145147.8243
MOL_WEIGHT  145236.9975
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFSLS NYYVTWVRQA PGKGLEWVGI IYGSDETAYA
            TSAIGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYCARDDS SDWDAKFNLW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYA
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            AIQMTQSPSS LSASVGDRVT ITCQASQSIN NELSWYQQKP GKAPKLLIYR ASTLASGVPS
            RFSGSGSGTD FTLTISSLQP DDFATYYCQQ GYSLRNIDNA FGGGTKVEIK RTVAAPSVFI
            FPPSDEQLKS GTASVVCLLN NFYPREAKVQ WKVDNALQSG NSQESVTEQD SKDSTYSLSS
            TLTLSKADYE KHKVYACEVT HQGLSSPVTK SFNRGEC
            (Disulfide bridge: H22-H95, H147-H203, H223-L217, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'95, H'147-H'203, H'223-L'217, H'264-H'324, H'370-H'428, L23-L88, L137-L197, L'23-L'88, L'137-L'197)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Antirheumatic
COMMENT     Monoclonal antibody
            Autoimmune diseases, rheumatoid arthiritis
DBLINKS     CAS: 1236278-28-6
            PubChem: 163312342
///
ENTRY       D10313                      Drug
NAME        Ertugliflozin (USAN/INN)
FORMULA     C22H25ClO7
EXACT_MASS  436.1289
MOL_WEIGHT  436.8827
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: A10BK04
            Chemical structure group: DG02836
            Product (DG02836): D11043<US>
            Product (mixture): D11066<US> D11067<US>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
COMMENT     Phlorizin derivative
            Treatment of type 2 diabetes
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT1A9 [HSA:54600], UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     CAS: 1210344-57-2
            PubChem: 163312343
            ChEBI: 188719
ATOM        30
            1   C8y C    17.9900  -18.1300
            2   C8x C    17.9900  -19.5300
            3   C8x C    19.1800  -20.2300
            4   C8y C    20.4400  -19.5300
            5   C8y C    20.4400  -18.1300
            6   C8x C    19.1800  -17.4300
            7   C1b C    21.6300  -17.4300
            8   C8y C    22.8900  -18.1300
            9   C8x C    22.8900  -19.5300
            10  C8x C    24.0800  -20.2300
            11  C8y C    25.2700  -19.5300
            12  C8x C    25.2700  -18.1300
            13  C8x C    24.0800  -17.4300
            14  X   Cl   21.6300  -20.2300
            15  O2a O    26.4600  -20.2300
            16  C1b C    27.6500  -19.5300
            17  C1a C    28.8400  -20.2300
            18  C1z C    16.8000  -17.4300
            19  O2x O    16.8000  -16.0300
            20  C1z C    15.5400  -15.3300
            21  C1y C    14.3500  -16.0300
            22  C1y C    14.3500  -17.4300
            23  C1y C    15.5400  -18.1300
            24  O1a O    15.5400  -19.5300
            25  O1a O    13.1600  -15.3300
            26  O1a O    13.1600  -18.1300
            27  C1b C    15.5400  -13.9300
            28  O1a O    16.8000  -13.2300
            29  C1x C    17.0324  -14.4200
            30  O2x O    18.5024  -16.3800
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   18   1 1 #Up
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   23  24 1 #Down
            27   21  25 1 #Down
            28   22  26 1 #Up
            29   20  27 1 #Up
            30   27  28 1
            31   20  29 1 #Down
            32   18  30 1 #Down
            33   29  30 1
///
ENTRY       D10314                      Drug
NAME        Giminabant (USAN/INN)
FORMULA     C26H22Cl2N4
EXACT_MASS  460.1222
MOL_WEIGHT  461.3857
CLASS       Gastrointestinal agent
             DG01705  Anoretic
              DG01754  Cannabinoid receptor inverse agonist
EFFICACY    Antiobesity, Cannabinoid receptor inverse agonist
COMMENT     Treatment of obesity
INTERACTION  
DBLINKS     CAS: 890033-57-5
            PubChem: 163312344
ATOM        32
            1   C1x C    19.2500  -15.8200
            2   N1y N    19.2500  -17.2200
            3   C1x C    18.0600  -17.9200
            4   C1y C    16.8000  -17.2200
            5   N1y N    16.8000  -15.8200
            6   C1x C    18.0600  -15.1200
            7   C8y C    15.6100  -17.9200
            8   C1c C    20.4400  -17.9200
            9   C8y C    21.6300  -17.2200
            10  C1a C    20.4400  -19.3200
            11  C8x C    21.6300  -15.8200
            12  C8x C    22.8900  -15.1200
            13  C8y C    24.0800  -15.8200
            14  C8x C    24.0800  -17.2200
            15  C8x C    22.8900  -17.9200
            16  C3b C    25.2700  -15.1200
            17  N3a N    26.5300  -14.4200
            18  C8x C    15.6100  -19.3200
            19  C8x C    14.4200  -20.0200
            20  C8y C    13.1600  -19.3200
            21  C8x C    13.1600  -17.9200
            22  C8x C    14.4200  -17.2200
            23  X   Cl   11.9700  -20.0200
            24  C8y C    15.6100  -15.1200
            25  C8x C    14.4200  -15.8200
            26  C8x C    13.1600  -15.1200
            27  C8y C    13.1600  -13.7200
            28  C8x C    14.4200  -13.0200
            29  C8y C    15.6100  -13.7200
            30  X   Cl   16.8000  -13.0200
            31  C3b C    11.9700  -13.0200
            32  N3a N    10.7800  -12.3200
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     2   8 1
            9     8   9 1
            10    8  10 1 #Up
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   13  16 1
            18   16  17 3
            19    7  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24    7  22 1
            25   20  23 1
            26    5  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
            34   27  31 1
            35   31  32 3
///
ENTRY       D10315                      Drug
NAME        Momelotinib (USAN/INN)
FORMULA     C23H22N6O2
EXACT_MASS  414.1804
MOL_WEIGHT  414.4598
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG01366
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
COMMENT     Treatment of myeloproliferative neoplasms
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
INTERACTION  
DBLINKS     CAS: 1056634-68-4
            PubChem: 163312345
            ChEBI: 91407
            PDB-CCD: C87
ATOM        31
            1   C1x C     8.3402  -18.2953
            2   O2x O     8.3402  -19.6969
            3   C1x C     9.5540  -20.3977
            4   C1x C    10.7679  -19.6969
            5   N1y N    10.7679  -18.2953
            6   C1x C     9.5540  -17.5944
            7   C8y C    12.0004  -17.5834
            8   C8x C    13.2070  -18.2799
            9   C8x C    14.4208  -17.5790
            10  C8y C    14.4208  -16.1774
            11  C8x C    13.2141  -15.4809
            12  C8x C    12.0003  -16.1818
            13  N1b N    15.6401  -15.4732
            14  C8y C    16.8535  -16.1735
            15  N5x N    16.8541  -17.5940
            16  C8x C    18.0682  -18.2943
            17  C8x C    19.2818  -17.5929
            18  C8y C    19.2811  -16.1724
            19  N5x N    18.0670  -15.4722
            20  C8y C    20.4797  -15.4799
            21  C8x C    21.6873  -16.1767
            22  C8x C    22.9009  -15.4756
            23  C8y C    22.9006  -14.0739
            24  C8x C    21.6930  -13.3771
            25  C8x C    20.4793  -14.0783
            26  C5a C    24.1193  -13.3697
            27  N1b N    25.3337  -14.0703
            28  O5a O    24.1187  -11.9879
            29  C1b C    26.5133  -13.3887
            30  C3b C    27.7111  -14.0800
            31  N3a N    28.9249  -14.7808
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   26  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 3
///
ENTRY       D10316                      Drug
NAME        Nivolumab (USAN/INN);
            Nivolumab (genetical recombination) (JAN);
            Opdivo (TN)
FORMULA     C6362H9862N1712O1995S42
EXACT_MASS  143509.1148
MOL_WEIGHT  143597.3811
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL DCKASGITFS NSGMHWVRQA PGKGLEWVAV IWYDGSKRYY
            ADSVKGRFTI SRDNSKNTLF LQMNSLRAED TAVYYCATND DYWGQGTLVT VSSASTKGPS
            VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG PSVFLFPPKP
            KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN STYRVVSVLT
            VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE MTKNQVSLTC
            LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW QEGNVFSCSV
            MHEALHNHYT QKSLSLSLGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ SSNWPRTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H127-L214, H140-H196, H219-H'219, H222-H'222, H254-H314, H360-H418, H'22-H'96, H'127-L'214, H'140-H'196, H'254-H'314, H'360-H'418, L-23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FF01
            Product: D10316<JP/US>
            Product (mixture): D12334<US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
  DISEASE   Melanoma [DS:H00038]
            Non-small cell lung cancer [DS:H00014]
            Small cell lung cancer [DS:H00013]
            Malignant pleural mesothelioma [DS:H00015]
            Renal cell carcinoma [DS:H00021]
            Hodgkin lymphoma [DS:H00007]
            Squamous cell carcinoma of the head and neck [DS:H02420]
            Urothelial carcinoma [DS:H00022]
            Colorectal cancer (MSI-H or dMMR) [DS:H00020]
            Hepatocellular carcinoma [DS:H00048]
            Esophageal squamous cell carcinoma [DS:H00017]
            Gastric cancer [DS:H00018]
            Esophageal adenocarcinoma [DS:H00017]
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
INTERACTION  
DBLINKS     CAS: 946414-94-4
            PubChem: 163312346
///
ENTRY       D10317                      Drug
NAME        Omarigliptin (JAN/USAN/INN)
FORMULA     C17H20F2N4O3S
EXACT_MASS  398.1224
MOL_WEIGHT  398.4275
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            Product: D10317<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Treatment of type 2 diabetes
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 1226781-44-7
            PubChem: 163312347
ATOM        27
            1   C8y C    12.3200  -18.3400
            2   C8y C    12.3200  -19.7400
            3   C8x C    13.6515  -20.1726
            4   N4y N    14.4744  -19.0400
            5   N5x N    13.6515  -17.9074
            6   C1x C    10.9885  -17.9074
            7   N1y N    10.1656  -19.0400
            8   C1x C    10.9885  -20.1726
            9   S4a S    15.8900  -19.0400
            10  O3c O    15.8900  -20.4400
            11  O3c O    15.8900  -17.6400
            12  C1a C    17.2900  -19.0400
            13  C1y C     8.7500  -19.0400
            14  C1x C     8.0500  -17.8276
            15  C1y C     6.6500  -17.8276
            16  C1y C     5.9500  -19.0400
            17  O2x O     6.6500  -20.2524
            18  C1x C     8.0500  -20.2524
            19  C8y C     4.5500  -19.0400
            20  C8x C     3.8500  -17.8276
            21  C8y C     2.4500  -17.8276
            22  C8x C     1.7500  -19.0400
            23  C8x C     2.4500  -20.2524
            24  C8y C     3.8500  -20.2524
            25  X   F     4.5404  -21.4479
            26  X   F     1.7596  -16.6321
            27  N1a N     5.9596  -16.6321
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1
            11    9  10 2
            12    9  11 2
            13    9  12 1
            14   13   7 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1 #Down
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   21  26 1
            30   15  27 1 #Up
///
ENTRY       D10318                      Drug
NAME        Oprozomib (USAN/INN)
FORMULA     C25H32N4O7S
EXACT_MASS  532.1992
MOL_WEIGHT  532.6092
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
EFFICACY    Antineoplastic, Proteasome inhibitor
TARGET      PSMB5 [HSA:5693] [KO:K02737]
DBLINKS     CAS: 935888-69-0
            PubChem: 163312348
ATOM        37
            1   C8x C     9.5200  -22.4000
            2   C8y C     9.5200  -21.0000
            3   S2x S     8.1900  -20.5800
            4   C8y C     7.3500  -21.7000
            5   N5x N     8.1900  -22.8200
            6   C5a C    10.7100  -20.3000
            7   N1b N    11.9000  -21.0000
            8   O5a O    10.7100  -18.9000
            9   C1c C    13.0900  -20.3000
            10  C5a C    14.2800  -21.0000
            11  N1b N    15.4700  -20.3000
            12  O5a O    14.2800  -22.4000
            13  C1c C    16.6600  -21.0000
            14  C5a C    17.9200  -20.3000
            15  N1b N    19.1100  -21.0700
            16  O5a O    17.9200  -18.9000
            17  C1c C    20.3000  -20.3700
            18  C5a C    21.4900  -21.0700
            19  O5a O    21.4900  -22.4700
            20  C1a C     5.9500  -21.7000
            21  C1b C    13.0900  -18.9000
            22  O2a O    14.2800  -18.1300
            23  C1a C    14.2800  -16.7300
            24  C1b C    20.3000  -18.7600
            25  C8y C    21.4900  -18.0600
            26  C1b C    16.6600  -22.4000
            27  O2a O    17.8500  -23.1000
            28  C1a C    17.8500  -24.5000
            29  C1z C    22.6800  -20.3700
            30  C8x C    21.4900  -16.6600
            31  C8x C    22.6800  -18.7600
            32  C8x C    23.9400  -18.0600
            33  C8x C    23.9400  -16.6600
            34  C8x C    22.6800  -15.9600
            35  C1a C    23.8700  -21.0700
            36  O2x O    21.9800  -19.1800
            37  C1x C    23.3800  -19.1800
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20    4  20 1
            21    9  21 1 #Up
            22   21  22 1
            23   22  23 1
            24   17  24 1 #Up
            25   24  25 1
            26   13  26 1 #Down
            27   26  27 1
            28   27  28 1
            29   29  18 1 #Down
            30   30  25 2
            31   31  32 2
            32   32  33 1
            33   33  34 2
            34   30  34 1
            35   31  25 1
            36   29  35 1 #Up
            37   36  37 1
            38   37  29 1
            39   29  36 1
///
ENTRY       D10319                      Drug
NAME        Panobinostat (USAN/INN);
            Farydak (TN)
FORMULA     C21H23N3O2
EXACT_MASS  349.179
MOL_WEIGHT  349.4262
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: L01XH03
            Chemical structure group: DG01403
            Product (DG01403): D10019<JP/US>
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 404950-80-7
            PubChem: 163312349
            ChEBI: 85990
            PDB-CCD: LBH
ATOM        26
            1   C8y C    21.9100  -17.0800
            2   C8x C    21.9100  -15.6800
            3   C8x C    23.1000  -14.9800
            4   C8y C    24.3600  -15.6800
            5   C8x C    24.3600  -17.0800
            6   C8x C    23.1000  -17.7800
            7   C2b C    25.5500  -14.9800
            8   C2b C    26.7400  -15.6800
            9   C5a C    27.9300  -14.9800
            10  N1b N    29.1200  -15.6800
            11  O5a O    27.9300  -13.5100
            12  O1b O    30.3100  -14.9800
            13  C1b C    20.6500  -17.7800
            14  N1b N    19.4600  -17.0800
            15  C1b C    18.2700  -17.7800
            16  C1b C    17.0800  -17.0800
            17  C8y C    15.8900  -17.7800
            18  C8y C    15.8900  -19.1800
            19  N4x N    14.5600  -19.6000
            20  C8y C    13.7200  -18.4800
            21  C8y C    14.5600  -17.3600
            22  C8x C    12.3200  -18.3400
            23  C8x C    11.7600  -17.0100
            24  C8x C    12.6000  -15.8900
            25  C8x C    14.0000  -16.0300
            26  C1a C    17.0100  -20.0200
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 2
            28   18  26 1
///
ENTRY       D10320                      Drug
NAME        Placulumab (USAN/INN)
FORMULA     C3404H5262N902O1036S22
EXACT_MASS  76056.0652
MOL_WEIGHT  76103.0549
SEQUENCE    DIQMTQSPSS LSASVGDRVT ITCRASQAID SYLHWYQQKP GKAPKLLIYS ASNLETGVPS
            RFSGSGSGTD FTLTISSLLP EDFATYYCQQ VVWRPFTFGQ GTKVEIKRVE PKSSDKTHTC
            PPCPAPELLG GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN
            AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP
            QVYTLPPSRD ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL
            YSKLTVDKSR WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
  TYPE      Peptide
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG01936  TNF inhibitor
EFFICACY    Anti-inflammatory, Anti-TNF-alpha antibody
COMMENT     Monoclonal antibody
            Treatment of pain and inflammatory diseases
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 945781-29-3
            PubChem: 163312350
///
ENTRY       D10321                      Drug
NAME        Quisinostat (USAN/INN)
FORMULA     C21H26N6O2
EXACT_MASS  394.2117
MOL_WEIGHT  394.4701
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
REMARK      Chemical structure group: DG01407
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
DBLINKS     CAS: 875320-29-9
            PubChem: 163312351
            PDB-CCD: GOK
ATOM        29
            1   N5x N    15.3300  -15.3300
            2   C8y C    15.3300  -16.7300
            3   N5x N    16.5424  -17.4300
            4   C8x C    17.7549  -16.7300
            5   C8y C    17.7549  -15.3300
            6   C8x C    16.5424  -14.6300
            7   C5a C    18.9860  -14.6190
            8   N1b N    20.1912  -15.3147
            9   O1b O    21.3735  -14.6319
            10  O5a O    18.9857  -13.2301
            11  N1y N    14.1176  -17.4300
            12  C1x C    12.9221  -16.7396
            13  C1x C    11.7096  -17.4395
            14  C1y C    11.7094  -18.8395
            15  C1x C    12.9049  -19.5299
            16  C1x C    14.1174  -18.8300
            17  C1b C    10.4866  -19.5454
            18  N1b N     9.2777  -18.8474
            19  C1b C     8.0970  -19.5290
            20  C8y C     6.9024  -18.8391
            21  C8x C     6.9335  -17.4300
            22  N4y N     5.6067  -16.9652
            23  C8y C     4.7546  -18.0834
            24  C8y C     5.5548  -19.2393
            25  C8x C     3.3593  -18.1980
            26  C8x C     2.7609  -19.4637
            27  C8x C     3.5611  -20.6196
            28  C8x C     4.9564  -20.5050
            29  C1a C     5.1970  -15.5993
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   22  29 1
///
ENTRY       D10322                      Drug
NAME        Quisinostat hydrochloride (USAN)
FORMULA     C21H26N6O2. HCl
EXACT_MASS  430.1884
MOL_WEIGHT  430.9311
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
REMARK      Chemical structure group: DG01407
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
DBLINKS     PubChem: 163312352
ATOM        30
            1   N5x N    24.2900  -15.1200
            2   C8y C    24.2900  -16.5200
            3   N5x N    25.5500  -17.2200
            4   C8x C    26.7400  -16.5200
            5   C8y C    26.7400  -15.1200
            6   C8x C    25.5500  -14.4200
            7   C5a C    28.0000  -14.4200
            8   N1b N    29.1900  -15.1200
            9   O1b O    30.3800  -14.4200
            10  O5a O    28.0000  -13.0200
            11  N1y N    23.1000  -17.2200
            12  C1x C    21.9100  -16.5200
            13  C1x C    20.6500  -17.2200
            14  C1y C    20.6500  -18.6200
            15  C1x C    21.9100  -19.3200
            16  C1x C    23.1000  -18.6200
            17  C1b C    19.4600  -19.3900
            18  N1b N    18.2700  -18.6900
            19  C1b C    17.0800  -19.3200
            20  C8y C    15.8900  -18.6200
            21  C8x C    15.8900  -17.2200
            22  N4y N    14.5600  -16.8000
            23  C8y C    13.7200  -17.9200
            24  C8y C    14.4900  -19.0400
            25  C8x C    12.3200  -17.9900
            26  C8x C    11.6900  -19.2500
            27  C8x C    12.5300  -20.4400
            28  C8x C    13.9300  -20.3000
            29  C1a C    14.1400  -15.4000
            30  X   Cl   30.0300  -20.3000
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   22  29 1
///
ENTRY       D10323                      Drug
NAME        Rilimogene glafolivec (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     A prostate-specific antigen vaccine based on recombinant fowlpox virus for prostate cancer therapy.
DBLINKS     PubChem: 163312353
///
ENTRY       D10324                      Drug
NAME        Patidegib (USAN);
            Saridegib
FORMULA     C29H48N2O3S
EXACT_MASS  504.3386
MOL_WEIGHT  504.768
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
REMARK      Chemical structure group: DG01274
EFFICACY    Antineoplastic, Smoothened receptor antagonist
COMMENT     Treatment of basal cell carcinoma
TARGET      SMO [HSA:6608] [KO:K06226]
DBLINKS     CAS: 1037210-93-7
            PubChem: 163312354
            ChEBI: 177425
ATOM        35
            1   C1x C     8.3300  -17.0100
            2   C1y C     8.3300  -18.4100
            3   C1x C     9.5200  -19.1100
            4   C1y C    10.7800  -18.4100
            5   C1z C    10.7800  -17.0100
            6   C1x C     9.5200  -16.3100
            7   C1x C    11.9700  -19.1100
            8   C1x C    13.1600  -18.4100
            9   C1y C    13.1600  -17.0100
            10  C1y C    11.9700  -16.3100
            11  C1x C    11.9700  -14.9100
            12  C1y C    14.4200  -16.3100
            13  C2y C    14.4200  -14.9100
            14  C2y C    15.5400  -14.0000
            15  C1x C    16.8700  -14.3500
            16  C1z C    17.5000  -15.6100
            17  C1x C    16.8700  -16.8700
            18  C1x C    15.5400  -17.1500
            19  C1a C    15.2600  -12.6000
            20  C1y C    19.6700  -14.9100
            21  C1y C    19.6700  -16.3100
            22  N1x N    20.8600  -17.0100
            23  C1x C    22.1200  -16.3100
            24  C1y C    22.1200  -14.9100
            25  C1x C    20.8600  -14.2100
            26  O2x O    18.3400  -14.4900
            27  C1y C    18.3400  -16.7300
            28  N1b N     7.1147  -19.1051
            29  S4a S     5.9263  -18.4123
            30  C1a C     4.7299  -19.0965
            31  O3c O     5.2263  -17.1998
            32  O3c O     6.9162  -17.4223
            33  C1a C    10.7800  -15.6100
            34  C1a C    17.9120  -18.0630
            35  C1a C    23.3266  -14.2000
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    9  10 1
            12   11  10 1
            13    9  12 1
            14   12  13 1
            15   11  13 1
            16   15  16 1
            17   16  17 1 #Up
            18   14  15 1
            19   12  18 1
            20   13  14 2
            21   17  18 1
            22   14  19 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   20  26 1
            30   26  16 1
            31   21  27 1
            32   27  16 1
            33    2  28 1 #Down
            34   28  29 1
            35   29  30 1
            36   29  31 2
            37   29  32 2
            38    5  33 1 #Up
            39   27  34 1 #Up
            40   24  35 1 #Down
///
ENTRY       D10325                      Drug
NAME        Patidegib hydrochloride (USAN);
            Saridegib hydrochloride
FORMULA     C29H48N2O3S. HCl
EXACT_MASS  540.3152
MOL_WEIGHT  541.229
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
REMARK      Chemical structure group: DG01274
EFFICACY    Antineoplastic, Smoothened receptor antagonist
TARGET      SMO [HSA:6608] [KO:K06226]
DBLINKS     CAS: 1169829-40-6
            PubChem: 163312355
ATOM        36
            1   C1x C    14.9800  -17.5700
            2   C1y C    14.9800  -18.9700
            3   C1x C    16.1700  -19.6700
            4   C1y C    17.3600  -18.9700
            5   C1z C    17.3600  -17.5700
            6   C1x C    16.1700  -16.8700
            7   C1x C    18.5500  -19.6700
            8   C1x C    19.7400  -18.9700
            9   C1y C    19.7400  -17.5700
            10  C1y C    18.5500  -16.8700
            11  C1x C    18.5500  -15.5400
            12  C1y C    21.0000  -16.8700
            13  C2y C    21.0000  -15.5400
            14  C2y C    22.0500  -14.6300
            15  C1x C    23.3800  -14.9800
            16  C1z C    24.0100  -16.1700
            17  C1x C    23.3800  -17.4300
            18  C1x C    22.0500  -17.7100
            19  C1a C    21.7700  -13.2300
            20  C1y C    26.1100  -15.5400
            21  C1y C    26.1100  -16.8700
            22  N1x N    27.3000  -17.5700
            23  C1x C    28.5600  -16.8700
            24  C1y C    28.5600  -15.5400
            25  C1x C    27.3000  -14.8400
            26  O2x O    24.8500  -15.1200
            27  C1y C    24.8500  -17.2900
            28  N1b N    13.7900  -19.6000
            29  S4a S    12.6000  -18.9700
            30  C1a C    11.4100  -19.6000
            31  O3c O    11.9000  -17.7800
            32  O3c O    13.5800  -17.9900
            33  C1a C    17.3600  -16.1700
            34  C1a C    24.4300  -18.6200
            35  C1a C    29.7500  -14.8400
            36  X   Cl   30.5900  -19.7400
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    9  10 1
            12   11  10 1
            13    9  12 1
            14   12  13 1
            15   11  13 1
            16   15  16 1
            17   16  17 1 #Up
            18   14  15 1
            19   12  18 1
            20   13  14 2
            21   17  18 1
            22   14  19 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   20  26 1
            30   26  16 1
            31   21  27 1
            32   27  16 1
            33    2  28 1 #Down
            34   28  29 1
            35   29  30 1
            36   29  31 2
            37   29  32 2
            38    5  33 1 #Up
            39   27  34 1 #Up
            40   24  35 1 #Down
///
ENTRY       D10326                      Drug
NAME        Setipiprant (USAN/INN)
FORMULA     C24H19FN2O3
EXACT_MASS  402.138
MOL_WEIGHT  402.4177
EFFICACY    Antiasthmatic, Anti-inflammatory, Prostaglandin D2 receptor antagonist
COMMENT     Treatment of asthma, allergic rhinitis, atopic dermatitis
TARGET      PTGDR [HSA:5729] [KO:K04332]
DBLINKS     CAS: 866460-33-5
            PubChem: 163312356
            ChEBI: 177430
ATOM        30
            1   C8y C    14.9800  -19.9500
            2   C8x C    14.9800  -21.3500
            3   C8x C    16.1700  -22.0500
            4   C8y C    17.4300  -21.3500
            5   C8y C    17.4300  -19.9500
            6   C8x C    16.1700  -19.2500
            7   N4y N    18.7600  -21.7700
            8   C8y C    19.5300  -20.6500
            9   C8y C    18.7600  -19.5300
            10  X   F    13.7900  -19.2500
            11  C1b C    18.7600  -23.1700
            12  C6a C    19.9500  -23.8700
            13  O6a O    21.1400  -23.1700
            14  O6a O    19.9500  -25.2700
            15  C1x C    20.9300  -20.5100
            16  C1x C    21.5600  -19.2500
            17  N1y N    20.7900  -18.1300
            18  C1x C    19.3900  -18.2700
            19  C5a C    21.9800  -17.4300
            20  C8y C    23.1700  -18.1300
            21  C8x C    23.1700  -19.5300
            22  C8x C    24.4300  -20.2300
            23  C8x C    25.6200  -19.5300
            24  C8y C    25.6200  -18.1300
            25  C8y C    24.4300  -17.4300
            26  C8x C    26.8100  -17.4300
            27  C8x C    26.8100  -16.0300
            28  C8x C    25.6200  -15.3300
            29  C8x C    24.4300  -16.0300
            30  O5a O    21.9800  -16.0300
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   11  12 1
            13   12  13 1
            14   11   7 1
            15   12  14 2
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    9  18 1
            21   19  20 1
            22   19  17 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   24  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   25  29 1
            34   19  30 2
///
ENTRY       D10327                      Drug
NAME        Tirasemtiv (USAN/INN)
FORMULA     C12H14N4O
EXACT_MASS  230.1168
MOL_WEIGHT  230.2658
EFFICACY    Skeletal muscle function improving agent
COMMENT     Improve skeletal muscle function in conditions associated with muscle weakness and fatigue
DBLINKS     CAS: 1005491-05-3
            PubChem: 163312357
            PDB-CCD: W97
ATOM        17
            1   C8y C     9.8700  -17.5000
            2   C8x C     9.8700  -18.9000
            3   N5x N    11.0600  -19.6000
            4   C8y C    12.3200  -18.9000
            5   C8y C    12.3200  -17.5000
            6   N5x N    11.0600  -16.8000
            7   N5x N    13.6500  -19.3200
            8   C8y C    14.4200  -18.2000
            9   N4y N    13.6500  -17.0800
            10  C3b C     8.6800  -16.8000
            11  C3a C     7.4200  -16.1000
            12  O1a O    15.8200  -18.2000
            13  C1c C    14.0700  -15.7500
            14  C1b C    15.4700  -15.4700
            15  C1a C    16.3800  -16.5200
            16  C1b C    13.1600  -14.7000
            17  C1a C    11.7600  -14.9800
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 3
            13    8  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 1
            18   16  17 1
///
ENTRY       D10328                      Drug
NAME        Vocimagene amiretrorepvec (USAN/INN)
EFFICACY    Antineoplastic
DBLINKS     CAS: 1300724-82-6
            PubChem: 163312358
///
ENTRY       D10329                      Drug
NAME        Zicronapine (USAN/INN)
FORMULA     C22H27ClN2
EXACT_MASS  354.1863
MOL_WEIGHT  354.9162
REMARK      Chemical structure group: DG01539
EFFICACY    Antipsychotic
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 170381-16-5
            PubChem: 163312359
            ChEBI: 177409
ATOM        25
            1   C8x C     9.3800  -19.8100
            2   C8y C     9.3800  -18.4100
            3   C8x C    10.5700  -17.7100
            4   C8y C    11.8300  -18.4100
            5   C8y C    11.8300  -19.8100
            6   C8x C    10.5700  -20.5100
            7   X   Cl    8.1900  -17.7100
            8   C1y C    13.1600  -17.9900
            9   C1x C    13.9300  -19.1100
            10  C1y C    13.1600  -20.2300
            11  C8y C    13.5800  -21.5600
            12  C8x C    14.9800  -21.8400
            13  C8x C    15.4000  -23.1700
            14  C8x C    14.4200  -24.2200
            15  C8x C    13.0900  -23.9400
            16  C8x C    12.6000  -22.6100
            17  N1y N    13.5800  -16.6600
            18  C1x C    12.6700  -15.6100
            19  C1x C    13.0900  -14.2800
            20  N1y N    14.4200  -14.0000
            21  C1z C    15.4000  -15.0500
            22  C1x C    14.9100  -16.3800
            23  C1a C    14.8400  -12.6700
            24  C1a C    16.7300  -14.7000
            25  C1a C    16.3100  -16.1000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1 #Up
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    8  17 1 #Down
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
            27   21  24 1
            28   21  25 1
///
ENTRY       D10330                      Drug
NAME        Camicinal (USAN/INN)
FORMULA     C25H33FN4O
EXACT_MASS  424.2638
MOL_WEIGHT  424.5541
EFFICACY    Prokinetic, Motilin receptor agonist
COMMENT     Treatment of disorders associated with gastric emptying
TARGET      MLNR [HSA:2862] [KO:K05266]
DBLINKS     CAS: 923565-21-3
            PubChem: 172232424
            ChEBI: 177624
ATOM        31
            1   C1x C     9.8747  -14.4358
            2   N1x N     9.8747  -15.8199
            3   C1y C    11.0734  -16.5119
            4   C1x C    12.2721  -15.8199
            5   N1y N    12.2721  -14.4358
            6   C1x C    11.0734  -13.7438
            7   C1b C    13.4892  -13.7329
            8   C8y C    14.6807  -14.4207
            9   C8x C    14.6811  -15.8195
            10  C8x C    15.8799  -16.5112
            11  C8y C    17.0784  -15.8188
            12  C8x C    17.0779  -14.4199
            13  C8x C    15.8791  -13.7283
            14  C1b C    18.2729  -16.5080
            15  C5a C    19.4512  -15.8271
            16  N1y N    20.6272  -16.5056
            17  O5a O    19.4508  -14.4360
            18  C1x C    20.6278  -17.8957
            19  C1x C    21.8267  -18.5874
            20  C1y C    23.0250  -17.8948
            21  C1x C    23.0245  -16.5046
            22  C1x C    21.8256  -15.8131
            23  N1b N    24.2233  -18.5861
            24  C8y C    25.4033  -17.9040
            25  C8x C    26.5786  -18.5820
            26  C8x C    27.7770  -17.8895
            27  C8x C    27.7764  -16.5054
            28  C8y C    26.6011  -15.8274
            29  C8x C    25.4027  -16.5199
            30  X   F    26.6004  -14.4360
            31  C1a C    11.0734  -17.9199
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   16  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   24  29 2
            33   28  30 1
            34    3  31 1 #Down
///
ENTRY       D10331                      Drug
NAME        Ozanezumab (USAN)
FORMULA     C6446H10016N1712O2010S48
EXACT_MASS  145104.076
MOL_WEIGHT  145193.8836
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYWMHWVRQA PGQGLEWIGN INPSNGGTNY
            NEKFKSKATM TRDTSTSTAY MELSSLRSED TAVYYCELMQ GYWGQGTLVT VSSASTKGPS
            VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL AGAPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS RDELTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS
            CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            DIVMTQSPLS NPVTLGQPVS ISCRSSKSLL YKDGKTYLNW FLQRPGQSPQ LLIYLMSTRA
            SGVPDRFSGG GSGTDFTLKI SRVEAEDVGV YYCQQLVEYP LTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H140-H196, H216-L219, H222-H'222, H225-H'225, H257-H317, H363-H421, H'22-H'96, H'140-H'196, H'216-L'219, H'257-H'-317, H'363-H'421, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Nogo protein inhibitor
COMMENT     Monoclonal antibody
            Treatment of ALS and multiple sclerosis
TARGET      RTN4 [HSA:57142] [KO:K20720]
DBLINKS     CAS: 1310680-64-8
            PubChem: 172232425
///
ENTRY       D10332                      Drug
NAME        Elubrixin (USAN)
FORMULA     C17H17Cl2FN4O4S
EXACT_MASS  462.0332
MOL_WEIGHT  463.3107
REMARK      Chemical structure group: DG01371
EFFICACY    Anti-inflammatory, Chemokine (C-X-C motif) receptor 2 antagonist
COMMENT     Treatment of cystic fibrosis, COPD
TARGET      CXCR2 (IL8RB, CD182) [HSA:3579] [KO:K05050]
DBLINKS     CAS: 688763-64-6
            PubChem: 172232426
ATOM        29
            1   N1x N    11.3400  -17.1500
            2   C1x C    11.3400  -18.5500
            3   C1x C    12.5524  -19.2500
            4   N1y N    13.7649  -18.5500
            5   C1x C    13.7649  -17.1500
            6   C1x C    12.5524  -16.4500
            7   S4a S    14.9773  -19.2500
            8   C8y C    16.1897  -18.5500
            9   C8y C    16.1897  -17.1500
            10  X   Cl   14.9773  -16.4500
            11  C8y C    17.4022  -19.2500
            12  C8y C    18.6146  -18.5500
            13  C8x C    18.6146  -17.1500
            14  C8x C    17.4022  -16.4500
            15  N1b N    19.8270  -19.2500
            16  C5a C    21.0395  -18.5500
            17  O5a O    21.0395  -17.1500
            18  N1b N    22.2519  -19.2500
            19  C8y C    23.4644  -18.5500
            20  C8y C    23.4644  -17.1500
            21  X   Cl   22.2519  -16.4500
            22  C8x C    24.6768  -19.2500
            23  C8x C    25.8892  -18.5500
            24  C8x C    25.8892  -17.1500
            25  C8y C    24.6768  -16.4500
            26  O1a O    17.4022  -20.6497
            27  X   F    24.6768  -15.0504
            28  O3c O    14.0673  -20.4400
            29  O3c O    15.9024  -20.3031
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   11  26 1
            29   25  27 1
            30    7  28 2
            31    7  29 2
///
ENTRY       D10333                      Drug
NAME        Elosulfase alfa (USAN);
            Elosulfase alfa (genetical recombination) (JAN);
            Vimizim (TN)
FORMULA     C5020H7588N1364O1418S34
EXACT_MASS  110755.4086
MOL_WEIGHT  110824.4607
SEQUENCE    APQPPNILLL LMDDMGWGDL GVYGEPSRET PLCSPSRAAL LTGRLPIRNG FYTTNAHARN
            LLKKAGYVSK IVGKWHLGHR PQFHPLKHGF NIPVYRDWEM VGRYYEEFPI NLKTGEANLT
            FLYWAVDATH APVYASKPFL GTSQRGRYGD VADNTFVFFT SDNGAALISA PEQGGSNGPF
            PGHVTAGQVS HQLGSIMDLF TTSLALAGLT LMDRPIFYYR GDTLMAATLG QHKAHFWTWT
            VTTHNLEDHT KLPLIFHLGR DPGERFPLSF EALVPAQPQL NVCNWAVMNW APPGCEKLGK
            PNLDRMAAEG LLFPNFYSAN AYTPQEIVGG IPDSEQLLPE DEWFGSPNCH FGPYDNKARP
            QIYLQEALDF IKRQARHHPF AVREIDDSIG KILELLQDLH LCGKQTTFEG GMREPALAWW
            PPSDRAIDGL NLLPTLLQGR NSWENFRQGI DFCPGQNVSG ASAEYQEALS RITSVVQQHQ
            CLTPPESIPK KCLWSH
            (Disulfide bridge: 139-139' 282-393 282'-393' 463-492 463'-492' 475-481 475'-481')
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB12
            Product: D10333<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (N-acetylgalactosamine-6-sulfatase)
  DISEASE   Mucopolysaccharidosis type IVA [DS:H00123]
COMMENT     Enzyme replacement therapy product
TARGET      GALNS* [HSA_VAR:2588v1] [HSA:2588] [KO:K01132]
  NETWORK   N10010  Replacement of deficient GALNS
DBLINKS     CAS: 9025-60-9
            PubChem: 172232427
///
ENTRY       D10334                      Drug
NAME        Rebastinib (USAN)
FORMULA     C30H28FN7O3
EXACT_MASS  553.2238
MOL_WEIGHT  553.5868
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01368
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
            BCR-ABL [HSA:25] [KO:K06619]
INTERACTION  
DBLINKS     CAS: 1020172-07-9
            PubChem: 172232428
            PDB-CCD: 919
ATOM        41
            1   N5x N    10.1500  -15.0500
            2   C8y C    10.1500  -13.6500
            3   C8x C    11.3400  -12.9500
            4   C8y C    12.6000  -13.6500
            5   C8x C    12.6000  -15.0500
            6   C8x C    11.3400  -15.7500
            7   O2a O    13.7900  -12.9500
            8   C8y C    14.9800  -13.6500
            9   C8x C    14.9800  -15.0500
            10  C8x C    16.2400  -12.9500
            11  C8y C    17.4300  -13.6500
            12  C8y C    17.4300  -15.0500
            13  C8x C    16.2400  -15.7500
            14  X   F    18.6200  -12.9500
            15  O5a O    19.8800  -13.6500
            16  C5a C    19.8800  -15.0500
            17  N1b N    18.6200  -15.7500
            18  N1b N    21.0700  -15.7500
            19  C8y C    22.2881  -15.0599
            20  N4y N    23.5354  -15.7674
            21  N5x N    24.4606  -14.7566
            22  C8y C    23.7851  -13.5643
            23  C8x C    22.4425  -13.8382
            24  C8y C    23.5407  -17.1309
            25  C8x C    22.3072  -17.8494
            26  C8x C    22.3126  -19.2494
            27  C8y C    23.5277  -19.9447
            28  C8y C    24.7612  -19.2262
            29  C8x C    24.7558  -17.8262
            30  N5x N    23.5331  -21.3447
            31  C8x C    24.7482  -22.0400
            32  C8x C    25.9817  -21.3215
            33  C8x C    25.9763  -19.9215
            34  C1d C    24.3616  -12.2976
            35  C1a C    25.7512  -12.1632
            36  C1a C    23.5581  -11.1724
            37  C1a C    24.9329  -11.0426
            38  C5a C     8.9347  -12.9549
            39  N1b N     7.7463  -13.6477
            40  C1a C     6.5499  -12.9635
            41  O5a O     8.9289  -11.5503
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   15  16 2
            17   16  17 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 2
            26   20  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   22  34 1
            39   34  35 1
            40   34  36 1
            41   34  37 1
            42    2  38 1
            43   38  39 1
            44   39  40 1
            45   38  41 2
///
ENTRY       D10335                      Drug
NAME        Alirocumab (USAN);
            Praluent (TN)
FORMULA     C6472H9996N1736O2032S42
EXACT_MASS  145892.049
MOL_WEIGHT  145981.7606
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFN NYAMNWVRQA PGKGLDWVST ISGSGGTTNY
            ADSVKGRFII SRDSSKHTLY LQMNSLRAED TAVYYCAKDS NWGNFDLWGR GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPG
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSVL YRSNNRNFLG WYQQKPGQPPNLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQQYYTT PYTFGQGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L-220, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'220, H'262-H'322, H'368-H'426, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG03128  Anti-PCSK9 antibody and siRNA
REMARK      Therapeutic category: 2189
            ATC code: C10AX14
            Product: D10335<US>
EFFICACY    Antihyperlipidemic, Anti-PCSK9 antibody
  DISEASE   Mmyocardial infarction [DS:H01730]
            Primary hyperlipidemia [DS:H01635]
            Heterozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Monoclonal antibody
            Treatment of hypercholesterolemia
TARGET      PCSK9 [HSA:255738] [KO:K13050]
DBLINKS     CAS: 1245916-14-6
            PubChem: 172232429
///
ENTRY       D10336                      Drug
NAME        Fasiglifam (USAN/INN)
FORMULA     C29H32O7S
EXACT_MASS  524.1869
MOL_WEIGHT  524.6252
REMARK      Chemical structure group: DG01681
EFFICACY    Antidiabetic, Hypoglycemic, Free fatty acid receptor 1 (GPR40) agonist
TARGET      FFAR1 [HSA:2864] [KO:K04325]
DBLINKS     CAS: 1000413-72-8
            PubChem: 172232430
            ChEBI: 177451
            PDB-CCD: 2YB
ATOM        37
            1   S4a S     2.9400  -18.6200
            2   C1b C     4.1524  -19.3200
            3   C1a C     1.7276  -19.3200
            4   C1b C     5.3479  -18.6296
            5   C1b C     6.5353  -19.3151
            6   O2a O     7.7265  -18.6271
            7   C8y C     8.9160  -19.3138
            8   C8x C     8.9162  -20.7198
            9   C8y C    10.1287  -21.4196
            10  C8y C    11.3410  -20.7195
            11  C8y C    11.3409  -19.3135
            12  C8x C    10.1284  -18.6137
            13  C8y C    12.5530  -21.4190
            14  C1a C    12.5498  -18.6154
            15  C1a C    10.1288  -22.8198
            16  C8x C    12.5532  -22.8198
            17  C8x C    13.7657  -23.5197
            18  C8x C    14.9780  -22.8195
            19  C8y C    14.9779  -21.4187
            20  C8x C    13.7653  -20.7189
            21  C1b C    16.1913  -20.7180
            22  O2a O    17.3886  -21.4092
            23  C8y C    18.5748  -20.7242
            24  C8x C    19.7668  -21.4124
            25  C8x C    20.9792  -20.7124
            26  C8y C    20.9793  -19.3124
            27  C8y C    19.7873  -18.6242
            28  C8x C    18.5749  -19.3242
            29  C1y C    22.0021  -18.3915
            30  C1x C    21.4423  -17.1341
            31  O2x O    20.0735  -17.2779
            32  C1b C    23.3539  -18.6791
            33  C6a C    24.2969  -17.6320
            34  O6a O    25.6613  -17.9222
            35  O6a O    23.8661  -16.3057
            36  O3c O     2.2400  -17.4076
            37  O3c O     3.6400  -17.4076
BOND        40
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   11  14 1
            15    9  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   13  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   27  31 1
            35   29  32 1 #Up
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39    1  36 2
            40    1  37 2
///
ENTRY       D10337                      Drug
NAME        Fasinumab (USAN/INN);
            Fasinumab (genetical recombination) (JAN)
FORMULA     C6406H9896N1700O2026S46
EXACT_MASS  144527.0746
MOL_WEIGHT  144616.2828
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKVSGFTLT ELSIHWVRQA PGKGLEWMGG FDPEDGETIY
            AQKFQGRVTM TEDTSTDTAY MELTSLRSED TAVYYCSTI GVVTNFDNWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTKTY TCNVDHKPSN TKVDKRVESK YGPPCPPCPA PEFLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQKSL SLSLGK
            (Light chain)
            DIQMTQSPSS LSASAGDRVT ITCRASQAIR NDLGWYQQKP GKAPKRLIYA AFNLQSGVPS
            RFSGSGSGTE FTLTISSLQP EDLASYYCQQ YNRYPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H133-L214, H146-H202, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'133-L'214, H'146-H'202, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Pain relief
COMMENT     Monoclonal antibody
            Treatment of pain
DBLINKS     CAS: 1190239-42-9
            PubChem: 172232431
///
ENTRY       D10338                      Drug
NAME        Lasmiditan (USAN/INN)
FORMULA     C19H18F3N3O2
EXACT_MASS  377.1351
MOL_WEIGHT  377.3603
REMARK      ATC code: N02CC08
            Chemical structure group: DG01332
            Product (DG01332): D10424<JP/US>
EFFICACY    Antimigraine, Hydroxytryptamine receptor agonist
COMMENT     Treatment of acute migraine
TARGET      HTR1F [HSA:3355] [KO:K04153]
DBLINKS     CAS: 439239-90-4
            PubChem: 172232432
            PDB-CCD: 05X
ATOM        27
            1   C8x C    12.8800  -18.3400
            2   C8y C    12.8800  -19.7400
            3   C8x C    14.0924  -20.4400
            4   C8y C    15.3049  -19.7400
            5   C8y C    15.3049  -18.3400
            6   C8y C    14.0924  -17.6400
            7   X   F    16.5173  -20.4400
            8   N1b N    17.7297  -18.3400
            9   C5a C    16.5173  -17.6400
            10  C8y C    18.9273  -17.6485
            11  N5x N    20.1156  -18.3345
            12  C8y C    21.3280  -17.6345
            13  C8x C    21.3280  -16.2345
            14  C8x C    20.1397  -15.5485
            15  C8x C    18.9273  -16.2485
            16  C5a C    22.5404  -18.3345
            17  C1y C    23.7529  -17.6345
            18  C1x C    23.7529  -16.2345
            19  O5a O    22.5404  -19.7400
            20  C1x C    24.9653  -18.3345
            21  C1x C    26.1778  -17.6346
            22  N1y N    26.1778  -16.2346
            23  C1x C    24.9653  -15.5345
            24  C1a C    27.3895  -15.5350
            25  O5a O    16.5173  -16.2400
            26  X   F    11.6676  -20.4400
            27  X   F    14.0924  -16.2402
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 1
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   22  24 1
            27    9  25 2
            28    2  26 1
            29    6  27 1
///
ENTRY       D10339                      Drug
NAME        Mafodotin (USAN)
FORMULA     C49H76N6O11
EXACT_MASS  924.5572
MOL_WEIGHT  925.1613
EFFICACY    Antineoplastic
DBLINKS     CAS: 863971-19-1
            PubChem: 172232433
ATOM        66
            1   C1b C    39.6900  -24.8500
            2   C1c C    38.5000  -25.5500
            3   C8y C    40.8800  -25.5500
            4   C8x C    42.0700  -24.8500
            5   C8x C    43.3300  -25.5500
            6   C8x C    43.3300  -26.9500
            7   C8x C    42.1400  -27.6500
            8   C8x C    40.8800  -26.9500
            9   N1b N    37.3100  -24.8500
            10  C5a C    36.1200  -25.5500
            11  C1c C    34.9300  -24.8500
            12  O5a O    36.1200  -26.9500
            13  C1c C    33.7400  -25.5500
            14  C1a C    34.9300  -23.4500
            15  O2a O    32.5500  -24.8500
            16  C1a C    32.5500  -23.4500
            17  C1y C    33.7400  -26.9500
            18  C1x C    34.8600  -27.7900
            19  C1x C    34.4400  -29.1200
            20  C1x C    32.9700  -29.1200
            21  N1y N    32.5500  -27.7900
            22  C5a C    31.3600  -27.0900
            23  C1b C    30.1700  -27.7900
            24  O5a O    31.3600  -25.6900
            25  C1c C    28.9800  -27.0900
            26  C1c C    27.7900  -27.7900
            27  O2a O    28.9800  -25.6900
            28  C6a C    38.5000  -26.9500
            29  O6a O    39.6900  -27.6500
            30  O6a O    37.3100  -27.6500
            31  N1c N    26.6000  -27.0900
            32  C1c C    27.7900  -29.1900
            33  C1a C    28.9800  -29.8900
            34  C1b C    26.6000  -29.8900
            35  C5a C    25.4100  -27.7900
            36  C1a C    26.6000  -25.6900
            37  C1c C    24.2200  -27.0900
            38  C1a C    26.6000  -31.2900
            39  O5a O    25.4100  -29.1900
            40  N1b N    23.0300  -27.7900
            41  C1c C    24.2200  -25.6900
            42  C1a C    25.4800  -25.0600
            43  C1a C    23.0300  -24.9200
            44  C5a C    21.7700  -27.0900
            45  C1c C    20.5800  -27.8600
            46  O5a O    21.7700  -25.6900
            47  N1c N    19.3900  -27.1600
            48  C5a C    18.2000  -27.8600
            49  C1a C    19.3900  -25.7600
            50  C1c C    20.5800  -29.2600
            51  C1a C    21.7700  -29.9600
            52  C1a C    19.3900  -29.9600
            53  O5a O    18.2000  -29.2600
            54  C1a C    30.1700  -24.9900
            55  C1b C    17.0100  -27.1600
            56  C1b C    15.8200  -27.8600
            57  C1b C    14.6300  -27.1600
            58  C1b C    13.4400  -27.8600
            59  C1b C    12.2500  -27.1600
            60  N1y N    11.0600  -27.8600
            61  C5x C    11.0600  -29.2600
            62  C2x C     9.7300  -29.7500
            63  C2x C     8.8900  -28.6300
            64  C5x C     9.6600  -27.4400
            65  O5x O     9.1700  -26.1100
            66  O5x O    12.2500  -30.0300
BOND        68
            1     2   1 1 #Up
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   11  14 1 #Up
            15   13  15 1 #Down
            16   15  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   22  23 1
            24   22  21 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   25  27 1 #Down
            29    2  28 1
            30   28  29 1
            31   28  30 2
            32   26  31 1
            33   26  32 1
            34   32  33 1 #Up
            35   32  34 1
            36   31  35 1
            37   31  36 1
            38   35  37 1
            39   34  38 1
            40   35  39 2
            41   37  40 1
            42   37  41 1 #Up
            43   41  42 1
            44   41  43 1
            45   40  44 1
            46   44  45 1
            47   44  46 2
            48   45  47 1
            49   47  48 1
            50   47  49 1
            51   45  50 1 #Down
            52   50  51 1
            53   50  52 1
            54   48  53 2
            55   27  54 1
            56   48  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  60 1
            62   60  61 1
            63   61  62 1
            64   62  63 2
            65   63  64 1
            66   60  64 1
            67   64  65 2
            68   61  66 2
///
ENTRY       D10340                      Drug
NAME        Avibactam sodium (JAN)
  ABBR      AVI
FORMULA     C7H10N3O6S. Na
EXACT_MASS  287.0188
MOL_WEIGHT  287.2256
CLASS       Antibacterial
             DG01479  beta-Lactamase inhibitor
REMARK      Product (mixture): D10779<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      beta-lactamases
DBLINKS     CAS: 1192491-61-4
            PubChem: 172232434
            ChEBI: 85982
ATOM        18
            1   N1y N    17.9200  -16.4500
            2   C1x C    19.3200  -14.9100
            3   N1y N    18.8300  -17.4300
            4   C1y C    19.6700  -16.2400
            5   C5x C    17.5000  -17.7100
            6   C1x C    20.5800  -16.5200
            7   C1y C    19.8800  -17.4300
            8   C1x C    21.6300  -18.5500
            9   O5x O    16.3800  -18.5500
            10  C5a C    19.3900  -19.0400
            11  O5a O    18.0600  -19.3900
            12  N1a N    20.3700  -20.0200
            13  O2a O    17.0800  -15.3300
            14  S4a S    17.0800  -13.9300
            15  O1d O    15.6800  -13.9300
            16  O1d O    18.4800  -13.9300
            17  O1d O    17.0800  -12.5300 #-
            18  Z   Na   18.8300  -12.3900 #+
BOND        18
            1     2   3 1
            2     2   4 1
            3     1   4 1
            4     1   5 1
            5     5   3 1
            6     4   6 1
            7     3   7 1
            8     7   8 1
            9     6   8 1
            10    5   9 2
            11    7  10 1 #Up
            12   10  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   14  16 2
            18   14  17 1
///
ENTRY       D10341                      Drug
NAME        Vorsetuzumab mafodotin (USAN/INN)
EFFICACY    Antineoplastic, Anti-CD70 antibody
COMMENT     Antibody-drug conjugate
            See Mafodotin [DR:D10339]
TARGET      TNFSF7 (CD70) [HSA:970] [KO:K05470]
DBLINKS     CAS: 1165741-01-4
            PubChem: 172232435
///
ENTRY       D10342                      Drug
NAME        Vorsetuzumab (USAN/INN)
FORMULA     C6476H10006N1726O2028S50
EXACT_MASS  146001.8934
MOL_WEIGHT  146092.3382
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYGMNWVRQA PGQGLKWMGW INTYTGEPTY
            ADAFKGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARDY GDYGMDYWGQ GTTVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCRASKSVS TSGYSFMHWY QQKPGQPPKL LIYLASNLES
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCQHSREVPW TFGQGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L218, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'218, H'262-H'322,H'368-H'426, L23-L92, H138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD70 antibody
COMMENT     Monoclonal antibody
TARGET      TNFSF7 (CD70) [HSA:970] [KO:K05470]
DBLINKS     CAS: 1165740-62-4
            PubChem: 172232436
///
ENTRY       D10343                      Drug
NAME        Delparantag (USAN)
FORMULA     C56H79N13O12
EXACT_MASS  1125.5971
MOL_WEIGHT  1126.3064
EFFICACY    Neutralizer (heparin)
COMMENT     Restoration of normal coagulation (heparin antagonist)
DBLINKS     CAS: 872454-31-4
            PubChem: 172232437
            ChEBI: 177753
ATOM        81
            1   C8y C    17.9286  -32.8286
            2   C8y C    17.9286  -34.2310
            3   C8x C    19.1206  -34.9322
            4   C8x C    20.3829  -34.2310
            5   C8y C    20.3829  -32.8286
            6   C8x C    19.1206  -32.1273
            7   C5a C    16.6664  -32.1273
            8   N1a N    15.4743  -32.8286
            9   O5a O    16.6664  -30.7249
            10  O2a O    16.6664  -34.9322
            11  N1b N    21.5749  -32.1273
            12  C5a C    21.5749  -30.7249
            13  C1c C    22.7670  -30.0237
            14  N1b N    23.9591  -30.7249
            15  O5a O    20.3829  -30.0237
            16  C5a C    25.2213  -30.0237
            17  C8y C    26.4134  -30.7249
            18  C8y C    26.4134  -32.1273
            19  C8x C    27.6055  -32.8286
            20  C8x C    28.7975  -32.1273
            21  C8y C    28.7975  -30.7249
            22  C8x C    27.6055  -30.0237
            23  O5a O    25.2213  -28.6212
            24  O2a O    25.1512  -32.8987
            25  N1b N    30.0597  -30.0237
            26  C5a C    30.0597  -28.6212
            27  C1c C    31.2518  -27.9200
            28  N1b N    32.4439  -28.6212
            29  C5a C    33.6360  -27.9200
            30  C8y C    34.8281  -28.6212
            31  O5a O    28.7975  -27.9200
            32  O5a O    33.6360  -26.5175
            33  C8y C    34.8281  -30.0237
            34  C8x C    36.0202  -30.7249
            35  C8x C    37.2824  -30.0237
            36  C8y C    37.2824  -28.6212
            37  C8x C    36.0202  -27.9200
            38  O2a O    33.5659  -30.7249
            39  N1b N    38.4744  -27.9200
            40  C1a C    15.4636  -34.2111
            41  C1a C    23.9195  -32.2280
            42  C1a C    32.3631  -30.0037
            43  C1b C    22.7670  -28.6212
            44  C1b C    23.9815  -27.9200
            45  C1b C    23.9815  -26.5175
            46  C1b C    25.1791  -25.8259
            47  N1a N    26.3686  -26.5126
            48  C1b C    31.2518  -26.5175
            49  C1b C    32.4663  -25.8163
            50  C1b C    32.4663  -24.4139
            51  C1b C    33.6639  -23.7223
            52  N1a N    34.8534  -24.4090
            53  C5a C    38.4744  -26.5175
            54  C1c C    39.6890  -25.8163
            55  O5a O    37.2599  -25.8163
            56  N1b N    40.8865  -26.5079
            57  C5a C    42.0760  -25.8212
            58  C8y C    43.2693  -26.5104
            59  C1b C    39.6891  -24.4141
            60  C1b C    40.8867  -23.7225
            61  C1b C    40.8867  -22.3200
            62  C1b C    42.0841  -21.6283
            63  N1a N    43.2654  -22.3100
            64  O5a O    42.0762  -24.4141
            65  C8y C    43.2693  -27.9198
            66  C8x C    44.4838  -28.6210
            67  C8x C    45.6983  -27.9198
            68  C8y C    45.6984  -26.5105
            69  C8x C    44.4839  -25.8092
            70  O2a O    42.0349  -28.6326
            71  C1a C    40.8273  -27.9355
            72  N1b N    46.9090  -25.8117
            73  C5a C    46.9091  -24.4140
            74  C1c C    48.1087  -23.7214
            75  O5a O    45.6796  -23.7040
            76  N1a N    49.2988  -24.4086
            77  C1b C    48.1089  -22.3105
            78  C1b C    49.3027  -21.6211
            79  C1b C    49.3027  -20.2186
            80  C1b C    50.5001  -19.5269
            81  N1a N    51.6794  -20.2074
BOND        84
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   16  23 2
            25   18  24 1
            26   21  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   26  31 2
            33   29  32 2
            34   30  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   30  37 1
            40   33  38 1
            41   36  39 1
            42   10  40 1
            43   24  41 1
            44   38  42 1
            45   13  43 1 #Down
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   27  48 1 #Down
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   39  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 1
            59   56  57 1
            60   57  58 1
            61   54  59 1 #Down
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   57  64 2
            67   58  65 2
            68   65  66 1
            69   66  67 2
            70   67  68 1
            71   68  69 2
            72   58  69 1
            73   65  70 1
            74   70  71 1
            75   68  72 1
            76   72  73 1
            77   73  74 1
            78   73  75 2
            79   74  76 1
            80   74  77 1 #Down
            81   77  78 1
            82   78  79 1
            83   79  80 1
            84   80  81 1
///
ENTRY       D10344                      Drug
NAME        Nelipepimut-S (USAN);
            Neuvax
FORMULA     C50H78N10O11
EXACT_MASS  994.5852
MOL_WEIGHT  995.2147
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Cancer immunotherapy for prevention and delay of cancer recurrence
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
DBLINKS     CAS: 160212-35-1
            PubChem: 172232438
///
ENTRY       D10345                      Drug
NAME        Filorexant (USAN)
FORMULA     C24H25FN4O2
EXACT_MASS  420.1962
MOL_WEIGHT  420.4793
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
EFFICACY    Hypnotic, Olexin receptor antagonist
COMMENT     Treatment of insomnia
TARGET      HCRTR [HSA:3061 3062] [KO:K04238 K04239]
DBLINKS     CAS: 1088991-73-4
            PubChem: 172232439
            PDB-CCD: NT5
ATOM        31
            1   C8y C    12.5926  -14.7592
            2   C8x C    12.5926  -16.1584
            3   C8x C    13.8043  -16.8580
            4   C8y C    15.0160  -16.1584
            5   N5x N    15.0160  -14.7592
            6   C8x C    13.8043  -14.0596
            7   O2a O    16.2464  -16.8690
            8   C1b C    17.4509  -16.1737
            9   C1y C    18.6325  -16.8561
            10  C1x C    18.6324  -18.2569
            11  C1x C    19.8441  -18.9566
            12  C1y C    21.0559  -18.2571
            13  N1y N    21.0560  -16.8563
            14  C1x C    19.8443  -16.1566
            15  C5a C    22.2682  -16.1566
            16  C8y C    23.4645  -16.8476
            17  C8x C    23.4644  -18.2568
            18  C8y C    24.6761  -18.9565
            19  C8x C    25.8879  -18.2569
            20  C8x C    25.8880  -16.8477
            21  C8y C    24.6763  -16.1480
            22  C8y C    24.6765  -14.7593
            23  N5x N    25.9025  -14.0516
            24  C8x C    25.9026  -12.6525
            25  C8x C    24.6909  -11.9528
            26  C8x C    23.4649  -12.6605
            27  N5x N    23.4648  -14.0596
            28  X   F    11.3809  -14.0596
            29  O5a O    22.2683  -14.7594
            30  C1a C    24.6761  -20.3558
            31  C1a C    22.2687  -18.9576
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     9   8 1 #Up
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31    1  28 1
            32   15  29 2
            33   18  30 1
            34   12  31 1 #Down
///
ENTRY       D10346                      Drug
NAME        Recilisib (USAN)
FORMULA     C16H13ClO4S
EXACT_MASS  336.0223
MOL_WEIGHT  336.79
EFFICACY    Radioprotector
DBLINKS     CAS: 334969-03-8
            PubChem: 172232440
ATOM        22
            1   C8x C     9.3100  -16.0300
            2   C8y C     9.3100  -17.4300
            3   C8x C    10.5224  -18.1300
            4   C8x C    11.7349  -17.4300
            5   C8y C    11.7349  -16.0300
            6   C8x C    10.5224  -15.3300
            7   C1b C    12.9660  -15.3190
            8   S4a S    14.1712  -16.0147
            9   C2b C    15.3535  -15.3319
            10  C2b C    16.5475  -16.0212
            11  C8y C    17.7354  -15.3352
            12  C8x C    18.9265  -16.0229
            13  C8x C    20.1390  -15.3229
            14  C8y C    20.1390  -13.9229
            15  C8x C    18.9479  -13.2352
            16  C8x C    17.7355  -13.9352
            17  X   Cl    8.0976  -18.1300
            18  O3c O    12.9289  -16.7323
            19  O3c O    15.3666  -16.7050
            20  C6a C    21.3640  -13.2155
            21  O6a O    22.5721  -13.9130
            22  O6a O    21.3637  -11.8301
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 1
            19    8  18 2
            20    8  19 2
            21   14  20 1
            22   20  21 1
            23   20  22 2
///
ENTRY       D10347                      Drug
NAME        Ramatercept (USAN);
            Ace-031
FORMULA     C3418H5188N928O1062S38
EXACT_MASS  77440.987
MOL_WEIGHT  77489.8157
SEQUENCE    GRGEAETREC IYYNANWELE RTNQSGLERC IELVKKGCWL DDFNCYDRQE CVATEENPQV
            GGPEVTYEPP PTAPTGGGTH TCPPCPAPEL RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV
            VLTVLHQDWL NGKEYKCKVS NKALPVPIEK REEMTKNQVS LTCLVKGFYP SDIAVEWESN
            FLYSKLTVDK SRWQQGNVFS CSVMHEALHN EGEQDKRLHC YASWRNSSGT YFCCCEGNFC
            NERFTHLPEA LGGPSVFLFP PKPKDTLMIS HNAKTKPREE QYNSTYRVVS TISKAKGQPR
            EPQVYTLPPS GQPENNYKTT PPVLDSDGSF HYTQKSLSLS PGK
            (Disulfide bridge: 10-40, 30-58, 65-84, 71-83, 85-90, 122-122', 125-125', 157-217, 263-321, 10'-40', 30'-58,' 65'-84', 71'-83', 85'-90', 157'-217', 263'-321'; Glycosylation sites: Asn-23, Asn-46, Asn-193)
  TYPE      Peptide
EFFICACY    Myostatin inhibitor
COMMENT     Treatment of diseases that involve loss of skeletal muscle mass, strength, integrity
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 1169766-01-1
            PubChem: 172232441
///
ENTRY       D10348                      Drug
NAME        Emixustat (USAN)
FORMULA     C16H25NO2
EXACT_MASS  263.1885
MOL_WEIGHT  263.3752
EFFICACY    Aging-related macular degeneration therapeutic agent, Visual cycle modulator
COMMENT     Dry age-related macular degeneration
DBLINKS     CAS: 1141777-14-1
            PubChem: 172232442
            PDB-CCD: A3V
ATOM        19
            1   C1x C    11.9597  -16.4931
            2   C1x C    11.9597  -17.8908
            3   C1x C    13.1701  -18.5897
            4   C1x C    14.3806  -17.8908
            5   C1y C    14.3806  -16.4931
            6   C1x C    13.1701  -15.7942
            7   C1b C    15.6161  -15.7942
            8   O2a O    16.8266  -16.4931
            9   C8y C    18.0370  -15.7942
            10  C8x C    19.2496  -16.4943
            11  C8y C    20.4600  -15.7954
            12  C8x C    20.4600  -14.3977
            13  C8x C    19.2475  -13.6977
            14  C8x C    18.0370  -14.3965
            15  C1c C    21.6961  -16.4931
            16  C1b C    22.9067  -15.7942
            17  C1b C    24.1171  -16.4931
            18  N1a N    25.3275  -15.7942
            19  O1a O    21.7030  -17.9200
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 1 #Up
///
ENTRY       D10349                      Drug
NAME        Bevenopran (USAN/INN)
FORMULA     C20H26N4O4
EXACT_MASS  386.1954
MOL_WEIGHT  386.4448
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of chronic opioid-induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 676500-67-7
            PubChem: 172232443
            ChEBI: 177636
ATOM        28
            1   O2x O    12.6000  -14.9800
            2   C1x C    12.6000  -16.3800
            3   C1x C    13.8124  -17.0800
            4   C1y C    15.0249  -16.3800
            5   C1x C    15.0249  -14.9800
            6   C1x C    13.8124  -14.2800
            7   C1b C    16.2624  -17.0800
            8   C1b C    17.4749  -16.3800
            9   N1b N    18.6873  -17.0800
            10  C1b C    19.8997  -16.3800
            11  C8y C    21.1122  -17.0800
            12  C8x C    21.1122  -18.4797
            13  C8y C    22.3246  -19.1797
            14  C8y C    23.5371  -18.4797
            15  C8x C    23.5370  -17.0800
            16  C8x C    22.3246  -16.3800
            17  O2a O    24.7368  -19.1725
            18  C8y C    25.9258  -18.4859
            19  N5x N    27.1163  -19.1733
            20  C8x C    28.3288  -18.4734
            21  C8y C    28.3288  -17.0734
            22  N5x N    27.1384  -16.3860
            23  C8x C    25.9259  -17.0859
            24  C5a C    29.5542  -16.3659
            25  N1a N    30.7620  -17.0632
            26  O5a O    29.5540  -14.9801
            27  O2a O    22.3246  -20.5800
            28  C1a C    23.5411  -21.2823
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   13  27 1
            30   27  28 1
///
ENTRY       D10351                      Drug
NAME        Algenpantucel-L (USAN)
EFFICACY    Antineoplastic
COMMENT     Treatment of pancreatic cancer
DBLINKS     PubChem: 172232444
///
ENTRY       D10352                      Drug
NAME        Dusigitumab (USAN)
FORMULA     C6372H9824N1700O2016S54
EXACT_MASS  144142.3386
MOL_WEIGHT  144231.8734
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYDINWVRQA TGQGLEWMGW MNPNSGNTGY
            AQKFQGRVTM TRNTSISTAY MELSSLRSED TAVYYCARDP YYYYYGMDVW GQGTTVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP APPVAGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTFR
            VVSVLTVVHQ DWLNGKEYKC KVSNKGLPAP IEKTISKTKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPMLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            QSVLTQPPSV SAAPGQKVTI SCSGSSSNIE NNHVSWYQQL PGTAPKLLIY DNNKRPSGIP
            DRFSGSKSGT SATLGITGLQ TGDEADYYCE TWDTSLSAGR VFGGGTKLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H134-L216, H147-H203, H222-H'222, H223-H'223, H226-H'226, H229-H'229, H260-H320, H366-H424, H'22-H'96, H'134-L'216, H'147-H'203, H'260-H'320, H'366-H'424, L22-L89, L139-L198, L'22-L'89, L'139-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-insulin-like growth factor 2 antibody
COMMENT     Monoclonal antibody
TARGET      IGF2 [HSA:3481] [KO:K13769]
DBLINKS     CAS: 1204390-13-5
            PubChem: 172232445
///
ENTRY       D10353                      Drug
NAME        Demcizumab (USAN/INN)
FORMULA     C6444H10004N1700O2028S52
EXACT_MASS  145315.742
MOL_WEIGHT  145405.9358
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKI SCKASGYSFT AYYIHWVKQA PGQGLEWIGY ISSYNGATNY
            NQKFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARDY DYDVGMDYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK CCVECPPCPA PPVAGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPG
            (Light chain)
            DIVMTQSPDS LAVSLGERAT ISCRASESVD NYGISFMKWF QQKPGQPPKL LIYAASNQGS
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCQQSKEVPW TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H133-L218, H146-H202, H221-H'221, H222-H'222, H225-H'225, H228-H'228, H259-H319, H365-H423, H'22-H'96, H'133-L'218, H'146-H'202, H'259-H'319, H'365-H'423, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-delta-like 4 (DLL4) antibody
COMMENT     Monoclonal antibody
TARGET      DLL4 [HSA:54567] [KO:K06051]
DBLINKS     CAS: 1243262-17-0
            PubChem: 172232446
///
ENTRY       D10354                      Drug
NAME        Dupilumab (USAN);
            Dupilumab (genetical recombination) (JAN);
            Dupixent (TN)
FORMULA     C6512H10066N1730O2052S46
EXACT_MASS  146806.3649
MOL_WEIGHT  146896.9522
SEQUENCE    (Heavy chain)
            EVQLVESGGG LEQPGGSLRL SCAGSGFTFR DYAMTWVRQA PGKGLEWVSS ISGSGGNTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKDR LSITIRPRYY GLDVWGQGTT
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEFL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS
            RWQEGNVFSC SVMHEALHNH YTQKSLSLSL G
            (Light chain)
            DIVMTQSPLS LPVTPGEPAS ISCRSSQSLL YSIGYNYLDW YLQKSGQSPQ LLIYLGSNRA
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGF YYCMQALQTP YTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H139-L219, H152-H208, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'139-L'219, H'152-H'208, H'266-H'326, H'372-H'430, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
REMARK      Therapeutic category: 4490
            ATC code: D11AH05
            Product: D10354<JP/US>
EFFICACY    Anti-inflammatory, Anti-IL-4/IL-13 antibody
  DISEASE   Atopic dermatitis [DS:H01358]
            Asthma [DS:H00079]
COMMENT     Monoclonal antibody
TARGET      IL4R (CD124) [HSA:3566] [KO:K05071]
DBLINKS     CAS: 1190264-60-8
            PubChem: 172232447
///
ENTRY       D10355                      Drug
NAME        Aripiprazole cavoxil (USAN)
FORMULA     C30H39Cl2N3O4
EXACT_MASS  575.2318
MOL_WEIGHT  576.5544
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AX12
            Chemical structure group: DG00906
            Product (DG00906): D01164<JP/US> D10364<US> D10516<JP/US>
EFFICACY    Antipsychotic, Dopamine receptor partial agonist, Serotonin receptor agonist/antagonist
COMMENT     Phenylpiperazine derivative
            Active form of prodrug: Aripiprazole [DR:D01164]
            Treatment of schizophrenia, bipolar disorder, and clinical depression
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1259305-26-4
            PubChem: 172232448
            ChEBI: 177464
ATOM        39
            1   C8y C    19.8800  -27.4400
            2   C8x C    19.8800  -26.0400
            3   C8x C    18.6900  -25.3400
            4   C8x C    18.6900  -28.1400
            5   C8y C    17.4300  -27.4400
            6   C8y C    17.4300  -26.0400
            7   C1x C    15.0500  -25.9700
            8   C5x C    15.0500  -27.3700
            9   N1y N    16.2400  -28.1400
            10  O5x O    13.7900  -28.0700
            11  O2a O    21.0700  -28.1400
            12  C1b C    22.3300  -27.4400
            13  C1b C    23.5200  -28.1400
            14  C1b C    24.7100  -27.4400
            15  C1b C    25.9700  -28.1400
            16  N1y N    27.2300  -27.4400
            17  C1x C    28.3500  -28.1400
            18  C1x C    29.6100  -27.4400
            19  N1y N    29.6100  -26.0400
            20  C1x C    28.3500  -25.3400
            21  C1x C    27.2300  -26.0400
            22  C8y C    30.8000  -25.3400
            23  C8y C    31.9900  -26.0400
            24  C8y C    33.2500  -25.3400
            25  C8x C    33.2500  -23.9400
            26  C8x C    31.9900  -23.2400
            27  C8x C    30.8000  -23.9400
            28  X   Cl   31.9900  -27.4400
            29  X   Cl   34.4400  -26.0400
            30  C1x C    16.2400  -25.3400
            31  C1b C    16.2102  -29.5397
            32  O7a O    17.4292  -30.2787
            33  C7a C    17.3985  -31.7096
            34  C1b C    18.6186  -32.4497
            35  O6a O    16.1955  -32.3703
            36  C1b C    19.8341  -31.7829
            37  C1b C    21.0120  -32.4978
            38  C1b C    22.2376  -31.8256
            39  C1a C    23.4617  -32.5683
BOND        42
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    30   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29   23  28 1
            30    3   6 2
            31   24  29 1
            32   13  14 1
            33    6  30 1
            34    9  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
///
ENTRY       D10356                      Drug
NAME        Inclacumab (USAN/INN)
FORMULA     C6452H9930N1730O2024S42
EXACT_MASS  145373.5548
MOL_WEIGHT  145462.9872
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVRPGGSLRL SCAASGFTFS NYDMHWVRQA TGKGLEWVSA ITAAGDIYYP
            GSVKGRFTIS RENAKNSLYL QMNSLRAGDT AVYYCARGRY SGSGSYYNDW FDPWGQGTLV
            TVSSASTKGP SVFPLAPCSR STSESTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTKTYTCNVD HKPSNTKVDK RVESKYGPPC PPCPAPEFEG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SQEDPEVQFN WYVDGVEVHN AKTKPREEQF
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK GLPSSIEKTI SKAKGQPREP QVYTLPPSQE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSRLTVDKSR
            WQEGNVFSCS VMHEALHNHY TQKSLSLSLG K
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H138-L214, H151-H207, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'95, H'138-L'214, H'151-H'207, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-ischemic, Anti-P-selectin antibody
COMMENT     Monoclonal antibody
            Treatment of cardiovascular disease
TARGET      SELP (CD62P) [HSA:6403] [KO:K06496]
DBLINKS     CAS: 1256258-86-2
            PubChem: 172232449
///
ENTRY       D10357            Mixture   Drug
NAME        Doxylamine succinate and pyridoxine hydrochloride;
            Diclegis (TN)
COMPONENT   Doxylamine succinate [DR:D02327], Pyridoxine hydrochloride [DR:D02179]
REMARK      ATC code: R06AA59
            Product: D10357<US>
EFFICACY    Anti-emetic
COMMENT     Treatment of nausea and vomiting
DBLINKS     PubChem: 172232450
///
ENTRY       D10358                      Drug
NAME        Momelotinib dihydrochloride (USAN)
FORMULA     C23H22N6O2. 2HCl
EXACT_MASS  486.1338
MOL_WEIGHT  487.3817
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG01366
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
COMMENT     Treatment of myeloproliferative neoplasms
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
INTERACTION  
DBLINKS     CAS: 1380317-28-1
            PubChem: 172232451
ATOM        33
            1   C1x C     8.3427  -18.3059
            2   O2x O     8.3427  -19.7084
            3   C1x C     9.5572  -20.4096
            4   C1x C    10.7719  -19.7084
            5   N1y N    10.7719  -18.3059
            6   C1x C     9.5572  -17.6046
            7   C8y C    12.0052  -17.5936
            8   C8x C    13.2126  -18.2905
            9   C8x C    14.4271  -17.5892
            10  C8y C    14.4271  -16.1867
            11  C8x C    13.2197  -15.4897
            12  C8x C    12.0051  -16.1911
            13  N1b N    15.6471  -15.4820
            14  C8y C    16.8613  -16.1828
            15  N5x N    16.8619  -17.6042
            16  C8x C    18.0768  -18.3049
            17  C8x C    19.2912  -17.6031
            18  C8y C    19.2905  -16.1817
            19  N5x N    18.0756  -15.4810
            20  C8y C    20.4898  -15.4887
            21  C8x C    21.6982  -16.1860
            22  C8x C    22.9125  -15.4844
            23  C8y C    22.9122  -14.0819
            24  C8x C    21.7039  -13.3847
            25  C8x C    20.4894  -14.0862
            26  C5a C    24.1317  -13.3773
            27  N1b N    25.3469  -14.0783
            28  C1b C    26.5272  -13.3963
            29  C3b C    27.7257  -14.0879
            30  O5a O    24.1311  -11.9946
            31  N3a N    28.9381  -14.7879
            32  X   Cl   26.2500  -19.1100
            33  X   Cl   26.2500  -19.1100
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
            34   29  31 3
BRACKET     1    24.3600  -20.1600   24.3600  -17.9200
            1    27.3000  -17.9200   27.3000  -20.1600
            1  2
  ORIGINAL  1   32
  REPEAT    1   33
///
ENTRY       D10359                      Drug
NAME        Migalastat (USAN/INN)
FORMULA     C6H13NO4
EXACT_MASS  163.0845
MOL_WEIGHT  163.1717
REMARK      ATC code: A16AX14
            Chemical structure group: DG02691
            Product (DG02691): D05031<JP/US>
EFFICACY    Stabilizer (alpha-galactosidase A)
COMMENT     Pharmacological chaperone
            Treatment of Fabry disease
DBLINKS     CAS: 108147-54-2
            PubChem: 172232452
            PDB-CCD: DGJ
ATOM        11
            1   C1y C    20.3700  -15.3300
            2   C1y C    20.3700  -16.7300
            3   C1y C    21.5600  -17.4300
            4   C1y C    22.8200  -16.7300
            5   C1x C    22.8200  -15.3300
            6   N1x N    21.5600  -14.6300
            7   C1b C    19.1800  -14.6300
            8   O1a O    19.1800  -17.4300
            9   O1a O    21.5600  -18.8300
            10  O1a O    24.0100  -17.4300
            11  O1a O    17.9900  -15.3300
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     2   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    7  11 1
///
ENTRY       D10360                      Drug
NAME        Actoxumab (USAN/INN)
FORMULA     C6476H10000N1740O2010S46
EXACT_MASS  145776.0927
MOL_WEIGHT  145866.1352
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFSFS NYGMHWVRQA PGKGLEWVAL IWYDGSNEDY
            TDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARWG MVRGVIDVFD IWGQGTVVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS SWLAWYQHKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANSFPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, L'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antibacterial
COMMENT     Monoclonal antibody
            Prevention of recurrence of Clostridium difficile infection
DBLINKS     CAS: 1245634-25-6
            PubChem: 172232453
///
ENTRY       D10361                      Drug
NAME        Afoxolaner (USAN)
FORMULA     C26H17ClF9N3O3
EXACT_MASS  625.0815
MOL_WEIGHT  625.8701
EFFICACY    Insecticide (veterinary)
DBLINKS     CAS: 1093861-60-9
            PubChem: 172232454
ATOM        42
            1   C1b C    26.3875  -16.7017
            2   C1d C    27.5802  -17.4033
            3   N1b N    25.1948  -17.4033
            4   C5a C    24.0021  -16.7017
            5   C1b C    22.8093  -17.4033
            6   N1b N    21.6166  -16.7017
            7   C5a C    20.4239  -17.4033
            8   C8y C    19.2312  -16.7017
            9   O5a O    20.4239  -18.8065
            10  O5a O    24.0021  -15.2985
            11  X   F    28.7729  -18.1049
            12  C8y C    19.2312  -15.2985
            13  C8y C    17.9684  -14.5969
            14  C8y C    16.7757  -15.2985
            15  C8x C    16.7757  -16.7017
            16  C8x C    17.9684  -17.4033
            17  C8x C    20.4239  -14.5969
            18  C8x C    20.4239  -13.1937
            19  C8x C    19.2312  -12.4921
            20  C8x C    17.9684  -13.1937
            21  C2y C    15.5830  -14.5969
            22  O2x O    13.7588  -13.2639
            23  C1z C    13.3379  -14.5969
            24  C1x C    14.4604  -15.4388
            25  N2x N    15.1620  -13.2639
            26  C8y C     9.6896  -15.2985
            27  C8x C     9.6896  -16.7017
            28  C8y C    10.8823  -17.4033
            29  C8x C    12.1452  -16.7017
            30  C8y C    12.1452  -15.2985
            31  C8x C    10.8823  -14.5969
            32  C1d C    10.8823  -18.8065
            33  X   Cl    8.4969  -14.5969
            34  X   F    10.8823  -20.2096
            35  C1d C    12.3457  -13.6048
            36  X   F    10.9528  -13.6419
            37  X   F    12.3457  -12.2016
            38  X   F    11.3535  -12.6125
            39  X   F    12.2855  -18.8065
            40  X   F     9.4791  -18.8065
            41  X   F    28.2818  -16.1881
            42  X   F    26.8786  -18.6184
BOND        45
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     4  10 2
            10    2  11 1
            11    8  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16    8  16 1
            17   12  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   13  20 1
            22   14  21 1
            23   22  23 1
            24   23  24 1
            25   24  21 1
            26   22  25 1
            27   25  21 2
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   23  30 1
            35   28  32 1
            36   26  33 1
            37   32  34 1
            38   23  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1
            42   32  39 1
            43   32  40 1
            44    2  41 1
            45    2  42 1
///
ENTRY       D10362                      Drug
NAME        Evodenoson (USAN)
FORMULA     C23H29N7O6
EXACT_MASS  499.2179
MOL_WEIGHT  499.5197
EFFICACY    Antiglaucoma, Adenosine A2a receptor agonist
COMMENT     Adenosine derivative
            Treatment of glaucoma
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 844873-47-8
            PubChem: 172232455
ATOM        36
            1   C1y C    16.3100  -12.5300
            2   C1y C    16.7300  -13.8600
            3   C1y C    18.1300  -13.8600
            4   C1y C    18.5500  -12.5300
            5   O2x O    17.4300  -11.6900
            6   O1a O    15.9600  -15.0500
            7   O1a O    18.9700  -14.9800
            8   C5a C    15.1200  -11.8300
            9   N1b N    13.9300  -12.5300
            10  O5a O    15.1200  -10.4300
            11  C1y C    12.7400  -11.8300
            12  N4y N    19.7400  -11.8300
            13  C8y C    20.8600  -12.6700
            14  C8y C    22.0500  -11.8300
            15  N5x N    21.5600  -10.5000
            16  C8x C    20.1600  -10.5000
            17  N5x N    20.8600  -13.7900
            18  C8y C    22.1200  -14.5600
            19  N5x N    23.3800  -13.9300
            20  C8y C    23.3800  -12.6000
            21  N1a N    24.5700  -11.9000
            22  C3b C    22.1200  -15.9600
            23  C3b C    22.1200  -17.3600
            24  C1b C    22.1200  -18.7600
            25  C1y C    23.3100  -19.4600
            26  C1x C    23.3100  -20.8600
            27  C1x C    24.5700  -21.6300
            28  N1y N    25.7600  -20.8600
            29  C1x C    25.7600  -19.4600
            30  C1x C    24.5700  -18.7600
            31  C7a C    26.9500  -21.6300
            32  O7a O    28.1400  -20.8600
            33  O6a O    26.9500  -23.0300
            34  C1a C    29.3300  -21.6300
            35  C1x C    11.3400  -11.8300
            36  C1x C    12.0400  -10.6400
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     3   7 1 #Down
            8     1   8 1 #Up
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   12  16 1
            17   13  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 3
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   25  30 1
            33   28  31 1
            34   31  32 1
            35   31  33 2
            36   32  34 1
            37    4  12 1 #Up
            38   35  11 1
            39   36  35 1
            40   36  11 1
///
ENTRY       D10363                      Drug
NAME        Emixustat hydrochloride (USAN)
FORMULA     C16H25NO2. HCl
EXACT_MASS  299.1652
MOL_WEIGHT  299.8361
EFFICACY    Aging-related macular degeneration therapeutic agent, Visual cycle modulator
COMMENT     Dry age-related macular degeneration
DBLINKS     CAS: 1141934-97-5
            PubChem: 172232456
ATOM        20
            1   C1x C     5.6000  -14.9800
            2   C1x C     5.6000  -16.3800
            3   C1x C     6.8124  -17.0800
            4   C1x C     8.0249  -16.3800
            5   C1y C     8.0249  -14.9800
            6   C1x C     6.8124  -14.2800
            7   C1b C     9.2560  -14.2690
            8   O2a O    10.4612  -14.9647
            9   C8y C    11.6435  -14.2819
            10  C8x C    12.8375  -14.9712
            11  C8y C    14.0499  -14.2712
            12  C8x C    14.0499  -12.8712
            13  C8x C    12.8560  -12.1819
            14  C8x C    11.6435  -12.8819
            15  C1c C    15.2812  -14.9822
            16  C1b C    16.4786  -14.2907
            17  C1b C    17.6649  -14.9757
            18  N1a N    18.8567  -14.2874
            19  O1a O    15.2812  -16.3798
            20  X   Cl   21.8400  -14.2800
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 1 #Up
///
ENTRY       D10364                      Drug
NAME        Aripiprazole lauroxil (USAN);
            Aristada (TN)
FORMULA     C36H51Cl2N3O4
EXACT_MASS  659.3257
MOL_WEIGHT  660.7138
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N05AX12
            Chemical structure group: DG00906
            Product (DG00906): D01164<JP/US> D10364<US> D10516<JP/US>
EFFICACY    Antipsychotic, Dopamine receptor partial agonist, Serotonin receptor agonist/antagonist
  DISEASE   Schizophrenia [DS:H01649]
COMMENT     Phenylpiperazine derivative
            Active form of prodrug: Aripiprazole [DR:D01164]
            Treatment of schizophrenia, bipolar disorder, and clinical depression
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1259305-29-7
            PubChem: 172232457
            ChEBI: 90930
ATOM        45
            1   C8y C    14.3929  -15.6537
            2   C8x C    14.3929  -14.2559
            3   C8x C    13.2048  -13.5571
            4   C8x C    13.2048  -16.3525
            5   C8y C    11.9468  -15.6537
            6   C8y C    11.9468  -14.2559
            7   C1x C     9.5707  -14.1860
            8   C5x C     9.5707  -15.5838
            9   N1y N    10.7588  -16.3525
            10  O5x O     8.3127  -16.2827
            11  O2a O    15.5810  -16.3525
            12  C1b C    16.8389  -15.6537
            13  C1b C    18.0270  -16.3525
            14  C1b C    19.2151  -15.6537
            15  C1b C    20.4730  -16.3525
            16  N1y N    21.7310  -15.6537
            17  C1x C    22.8492  -16.3525
            18  C1x C    24.1072  -15.6537
            19  N1y N    24.1072  -14.2559
            20  C1x C    22.8492  -13.5571
            21  C1x C    21.7310  -14.2559
            22  C8y C    25.2952  -13.5571
            23  C8y C    26.4833  -14.2559
            24  C8y C    27.7413  -13.5571
            25  C8x C    27.7413  -12.1593
            26  C8x C    26.4833  -11.4604
            27  C8x C    25.2952  -12.1593
            28  X   Cl   26.4833  -15.6537
            29  X   Cl   28.9294  -14.2559
            30  C1x C    10.7588  -13.5571
            31  C1b C    10.7589  -17.7503
            32  O7a O    11.9468  -18.4491
            33  C7a C    11.9469  -19.9168
            34  C1b C    13.1349  -20.6156
            35  O6a O    10.6889  -20.5458
            36  C1b C    14.3230  -19.9867
            37  C1b C    15.5111  -20.6855
            38  C1b C    16.6991  -19.9867
            39  C1b C    17.9571  -20.7554
            40  C1b C    19.1846  -20.0870
            41  C1b C    20.3853  -20.8210
            42  C1b C    21.6248  -20.1462
            43  C1b C    22.7842  -20.8549
            44  C1b C    24.0203  -20.1821
            45  C1a C    25.2315  -20.9227
BOND        48
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    30   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29   23  28 1
            30    3   6 2
            31   24  29 1
            32   13  14 1
            33    6  30 1
            34    9  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   34  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
///
ENTRY       D10365                      Drug
NAME        Gandotinib (USAN)
FORMULA     C23H25ClFN7O
EXACT_MASS  469.1793
MOL_WEIGHT  469.9423
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
TARGET      JAK2 [HSA:3717] [KO:K04447]
INTERACTION  
DBLINKS     CAS: 1229236-86-5
            PubChem: 172232458
            ChEBI: 188757
ATOM        33
            1   C1x C     8.1900  -14.0700
            2   O2x O     8.1900  -15.4700
            3   C1x C     9.4024  -16.1700
            4   C1x C    10.6149  -15.4700
            5   N1y N    10.6149  -14.0700
            6   C1x C     9.4024  -13.3700
            7   C1b C    11.8460  -13.3590
            8   C8y C    13.0512  -14.0547
            9   C8x C    13.0516  -15.4696
            10  C8y C    14.2643  -16.1693
            11  N5x N    15.4765  -15.4689
            12  N4y N    15.4760  -14.0539
            13  C8y C    14.2634  -13.3543
            14  C8y C    16.5162  -13.1168
            15  C8y C    15.9463  -11.8380
            16  N5x N    14.5540  -11.9848
            17  C1a C    16.6527  -10.6134
            18  C1b C    17.8836  -13.4070
            19  C8y C    18.3237  -14.7574
            20  C8x C    17.3889  -15.7973
            21  C8x C    17.8226  -17.1285
            22  C8y C    19.1923  -17.4184
            23  C8x C    20.1270  -16.3785
            24  C8y C    19.6933  -15.0474
            25  X   Cl   19.6283  -18.7563
            26  X   F    20.6173  -14.0192
            27  N1b N    14.2647  -17.5699
            28  C8y C    13.0639  -18.2637
            29  N5x N    11.8089  -17.7053
            30  N4x N    10.8901  -18.7264
            31  C8y C    11.5772  -19.9158
            32  C8x C    12.9207  -19.6299
            33  C1a C    10.9912  -21.2337
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   13  16 2
            19   15  17 1
            20   14  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   24  26 1
            30   10  27 1
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   28  32 1
            37   31  33 1
///
ENTRY       D10366                      Drug
NAME        Sofosbuvir (JAN/USAN);
            Sovaldi (TN)
  ABBR      SOF
FORMULA     C22H29FN3O9P
EXACT_MASS  529.1625
MOL_WEIGHT  529.4525
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AP08
            Product: D10366<JP/US>
            Product (mixture): D10578<JP/US> D10827<JP/US> D10900<US>
EFFICACY    Antiviral, NS5B polymerase inhibitor
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
TARGET      HCV NS5B polymerase [KO:K22472]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 1190307-88-0
            PubChem: 172232459
            ChEBI: 85083
ATOM        36
            1   C1a C     9.2183  -16.9828
            2   C1c C    10.4121  -17.6720
            3   O7a O    11.6059  -16.9828
            4   C7a C    12.7996  -17.6720
            5   C1c C    13.9933  -16.9828
            6   N1b N    15.1872  -17.6720
            7   C1a C    10.4121  -19.0502
            8   O6a O    12.7996  -19.0504
            9   C1a C    13.9933  -15.6045
            10  C1y C    20.6947  -17.5762
            11  C1y C    21.1222  -18.9240
            12  C1z C    22.5361  -18.9339
            13  C1y C    22.9826  -17.5921
            14  O2x O    21.8444  -16.7531
            15  P1b P    16.9323  -16.9828
            16  O3b O    15.7425  -16.2958
            17  O2b O    18.1300  -16.2913
            18  C8y C    18.1320  -14.9154
            19  C8x C    19.3096  -14.2375
            20  C8x C    19.3114  -12.8591
            21  C8x C    18.1186  -12.1683
            22  C8x C    16.9410  -12.8461
            23  C8x C    16.9392  -14.2245
            24  O2b O    18.3120  -17.6964
            25  C1b C    19.4866  -16.9441
            26  O1a O    20.3166  -20.0168
            27  C1a C    23.8864  -19.4877
            28  X   F    22.1827  -20.1470
            29  N4y N    24.2889  -17.1603
            30  C8x C    25.4710  -17.8949
            31  C8x C    26.6865  -17.2447
            32  C8y C    26.7312  -15.8671
            33  N4x N    25.5490  -15.1324
            34  C8y C    24.3335  -15.7825
            35  O5x O    27.9599  -15.2099
            36  O5x O    23.1649  -15.0563
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     4   8 2
            8     5   9 1 #Down
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   15  16 2
            15   15  17 1
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   15  24 1 #Down
            24   24  25 1
            25   10  25 1 #Up
            26   11  26 1 #Down
            27   12  27 1 #Up
            28   12  28 1 #Down
            29   13  29 1 #Up
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   29  34 1
            36   32  35 2
            37   34  36 2
            38   15   6 1 #Up
///
ENTRY       D10367                      Drug
NAME        Etirinotecan pegol (USAN/INN)
FORMULA     C153H176N20O36(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
REMARK      ATC code: L01CE03
            Chemical structure group: DG01267
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
TARGET      TOP1 [HSA:7150] [KO:K03163]
INTERACTION  
DBLINKS     CAS: 848779-32-8
            PubChem: 172232460
ATOM        221
            1   C1d C    38.4300  -33.9500
            2   C8y C    15.5400  -26.9500
            3   C8x C    15.5400  -28.3500
            4   C8x C    16.7300  -29.0500
            5   C8y C    17.9200  -28.3500
            6   C8y C    17.9200  -26.9500
            7   C8x C    16.7300  -26.2500
            8   N5x N    19.1800  -29.0500
            9   C8y C    20.3700  -28.3500
            10  C8y C    20.3700  -26.9500
            11  C8y C    19.1800  -26.2500
            12  O7a O    14.2800  -26.2500
            13  C7a C    13.0900  -26.9500
            14  O6a O    13.0900  -28.3500
            15  N1y N    11.9000  -26.2500
            16  C1x C    11.9000  -24.9200
            17  C1x C    10.6400  -24.2200
            18  C1y C     9.4500  -24.9200
            19  C1x C     9.4500  -26.2500
            20  C1x C    10.6400  -26.9500
            21  N1y N     8.2600  -24.2200
            22  C1x C     8.2600  -22.7500
            23  C1x C     7.0000  -22.0500
            24  C1x C     5.8100  -22.7500
            25  C1x C     5.8100  -24.2200
            26  C1x C     7.0000  -24.9200
            27  C8y C    21.7000  -28.7700
            28  N4y N    22.5400  -27.6500
            29  C1x C    21.7000  -26.5300
            30  C8y C    23.8700  -27.6500
            31  C8y C    24.5700  -28.8400
            32  C8y C    23.9400  -30.0300
            33  C8x C    22.4700  -30.0300
            34  C1z C    24.6400  -31.2200
            35  C7x C    25.9700  -31.2200
            36  O7x O    26.6000  -30.0300
            37  C1x C    25.9000  -28.8400
            38  O5x O    24.5700  -26.3900
            39  O6a O    26.6700  -32.0600
            40  C1b C    19.1800  -24.9200
            41  C1a C    17.9200  -24.2200
            42  C1b C    23.2400  -31.2200
            43  O7a O    24.6400  -32.6900
            44  C1a C    22.5400  -32.4800
            45  C7a C    25.8300  -33.3900
            46  C1b C    27.0200  -32.6900
            47  N1b N    28.2100  -33.3900
            48  C5a C    29.4000  -32.6900
            49  C1b C    30.5900  -33.3900
            50  O2a O    31.7800  -32.6900
            51  C1b C    32.9700  -33.3900
            52  C1b C    34.1600  -32.6900
            53  O6a O    25.8300  -34.7900
            54  O5a O    29.4000  -31.2900
            55  O2a O    35.3500  -33.3900
            56  C1b C    36.5400  -32.6900
            57  C8y C    61.2500  -39.9700
            58  C8x C    61.2500  -38.5700
            59  C8x C    60.0600  -37.9400
            60  C8y C    58.8700  -38.6400
            61  C8y C    58.8700  -40.0400
            62  C8x C    60.0600  -40.7400
            63  N5x N    57.6100  -37.9400
            64  C8y C    56.4200  -38.6400
            65  C8y C    56.4200  -40.0400
            66  C8y C    57.6100  -40.7400
            67  O7a O    62.5100  -40.6000
            68  C7a C    63.7000  -39.9000
            69  O6a O    63.7000  -38.5000
            70  N1y N    64.8900  -40.6000
            71  C1x C    64.9600  -41.9300
            72  C1x C    66.2200  -42.5600
            73  C1y C    67.4100  -41.8600
            74  C1x C    67.3400  -40.5300
            75  C1x C    66.1500  -39.8300
            76  N1y N    68.6000  -42.5600
            77  C1x C    68.6000  -44.0300
            78  C1x C    69.9300  -44.7300
            79  C1x C    71.0500  -43.9600
            80  C1x C    71.0500  -42.4900
            81  C1x C    69.8600  -41.8600
            82  C8y C    55.0900  -38.2900
            83  N4y N    54.2500  -39.4100
            84  C1x C    55.0900  -40.5300
            85  C8y C    52.9200  -39.4100
            86  C8y C    52.2200  -38.2200
            87  C8y C    52.8500  -37.0300
            88  C8x C    54.3200  -37.0300
            89  C1z C    52.0800  -35.9100
            90  C7x C    50.7500  -35.9100
            91  O7x O    50.1900  -37.1000
            92  C1x C    50.8900  -38.2200
            93  O5x O    52.2200  -40.6700
            94  O6a O    50.0500  -35.0700
            95  C1b C    53.4800  -35.8400
            96  O7a O    52.0800  -34.3700
            97  C1a C    54.1800  -34.5800
            98  C7a C    50.8900  -33.7400
            99  C1b C    49.7000  -34.4400
            100 N1b N    48.5100  -33.8100
            101 C5a C    47.3200  -34.5100
            102 C1b C    46.1300  -33.8100
            103 O2a O    44.9400  -34.5800
            104 C1b C    43.7500  -33.8800
            105 C1b C    42.5600  -34.5800
            106 O6a O    50.8900  -32.3400
            107 O5a O    47.3200  -35.9100
            108 O2a O    41.3700  -33.8800
            109 C1b C    40.1800  -34.6500
            110 C1b C    57.6100  -42.1400
            111 C1a C    58.8000  -42.8400
            112 C1b C    38.4300  -42.7700
            113 C1b C    38.4300  -24.9200
            114 O2a O    39.6200  -24.2200
            115 C8y C    59.5000  -30.3100
            116 C8x C    59.5000  -28.9100
            117 C8x C    58.3100  -28.2800
            118 C8y C    57.1200  -28.9800
            119 C8y C    57.1200  -30.3800
            120 C8x C    58.3100  -31.0800
            121 N5x N    55.8600  -28.2800
            122 C8y C    54.6700  -28.9800
            123 C8y C    54.6700  -30.3800
            124 C8y C    55.8600  -31.0800
            125 O7a O    60.7600  -30.9400
            126 C7a C    61.9500  -30.2400
            127 O6a O    61.9500  -28.8400
            128 N1y N    63.1400  -30.9400
            129 C1x C    63.2100  -32.2700
            130 C1x C    64.4700  -32.9000
            131 C1y C    65.6600  -32.2000
            132 C1x C    65.5900  -30.8700
            133 C1x C    64.4000  -30.1700
            134 N1y N    66.8500  -32.9000
            135 C1x C    66.8500  -34.3700
            136 C1x C    68.1800  -35.0700
            137 C1x C    69.3000  -34.3000
            138 C1x C    69.3000  -32.8300
            139 C1x C    68.1100  -32.2000
            140 C8y C    53.3400  -28.6300
            141 N4y N    52.5000  -29.7500
            142 C1x C    53.3400  -30.8700
            143 C8y C    51.1700  -29.7500
            144 C8y C    50.4700  -28.5600
            145 C8y C    51.1000  -27.3700
            146 C8x C    52.5700  -27.3700
            147 C1z C    50.3300  -26.2500
            148 C7x C    49.0000  -26.2500
            149 O7x O    48.4400  -27.4400
            150 C1x C    49.1400  -28.5600
            151 O5x O    50.4700  -31.0100
            152 O6a O    48.3000  -25.4100
            153 C1b C    51.7300  -26.1800
            154 O7a O    50.3300  -24.7100
            155 C1a C    52.4300  -24.9200
            156 C7a C    49.1400  -24.0800
            157 C1b C    47.9500  -24.7800
            158 N1b N    46.7600  -24.1500
            159 C5a C    45.5700  -24.8500
            160 C1b C    44.3800  -24.1500
            161 O2a O    43.1900  -24.9200
            162 C1b C    42.0000  -24.2200
            163 C1b C    40.8100  -24.9200
            164 O6a O    49.1400  -22.6800
            165 O5a O    45.5700  -26.2500
            166 C1b C    55.8600  -32.4800
            167 C1a C    57.0500  -33.1800
            168 O2a O    37.2400  -43.4700
            169 C8y C    17.4300  -37.0300
            170 C8x C    17.4300  -38.4300
            171 C8x C    18.6200  -39.1300
            172 C8y C    19.8100  -38.4300
            173 C8y C    19.8100  -37.0300
            174 C8x C    18.6200  -36.3300
            175 N5x N    21.0700  -39.1300
            176 C8y C    22.2600  -38.4300
            177 C8y C    22.2600  -37.0300
            178 C8y C    21.0700  -36.3300
            179 O7a O    16.1700  -36.3300
            180 C7a C    14.9800  -37.0300
            181 O6a O    14.9800  -38.4300
            182 N1y N    13.7900  -36.3300
            183 C1x C    13.7900  -35.0000
            184 C1x C    12.5300  -34.3000
            185 C1y C    11.3400  -35.0000
            186 C1x C    11.3400  -36.3300
            187 C1x C    12.5300  -37.0300
            188 N1y N    10.1500  -34.3000
            189 C1x C    10.1500  -32.8300
            190 C1x C     8.8900  -32.1300
            191 C1x C     7.7000  -32.8300
            192 C1x C     7.7000  -34.3000
            193 C1x C     8.8900  -35.0000
            194 C8y C    23.5900  -38.8500
            195 N4y N    24.4300  -37.7300
            196 C1x C    23.5900  -36.6100
            197 C8y C    25.7600  -37.7300
            198 C8y C    26.4600  -38.9200
            199 C8y C    25.8300  -40.1100
            200 C8x C    24.3600  -40.1100
            201 C1z C    26.5300  -41.3000
            202 C7x C    27.8600  -41.3000
            203 O7x O    28.4900  -40.1100
            204 C1x C    27.7900  -38.9200
            205 O5x O    26.4600  -36.4700
            206 O6a O    28.5600  -42.1400
            207 C1b C    21.0700  -35.0000
            208 C1a C    19.8100  -34.3000
            209 C1b C    25.1300  -41.3000
            210 O7a O    26.5300  -42.7700
            211 C1a C    24.4300  -42.5600
            212 C7a C    27.7200  -43.4700
            213 C1b C    28.9100  -42.7700
            214 N1b N    30.1000  -43.4700
            215 C5a C    31.2900  -42.7700
            216 C1b C    32.4800  -43.4700
            217 O2a O    33.6700  -42.7700
            218 C1b C    34.8600  -43.4700
            219 C1b C    36.0500  -42.7700
            220 O6a O    27.7200  -44.8700
            221 O5a O    31.2900  -41.3700
BOND        248
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29    9  27 1
            30   27  28 1
            31   28  29 1
            32   10  29 1
            33   28  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   33  27 2
            43   30  38 2
            44   35  39 2
            45   11  40 1
            46   40  41 1
            47   34  42 1 #Down
            48   34  43 1 #Up
            49   42  44 1
            50   43  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   45  53 2
            59   48  54 2
            60   52  55 1
            61   55  56 1
            62   56   1 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   57  62 1
            69   60  63 1
            70   63  64 2
            71   64  65 1
            72   65  66 2
            73   61  66 1
            74   57  67 1
            75   67  68 1
            76   68  69 2
            77   68  70 1
            78   70  71 1
            79   71  72 1
            80   72  73 1
            81   73  74 1
            82   74  75 1
            83   70  75 1
            84   73  76 1
            85   76  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   80  81 1
            90   76  81 1
            91   64  82 1
            92   82  83 1
            93   83  84 1
            94   65  84 1
            95   83  85 1
            96   85  86 1
            97   86  87 2
            98   87  88 1
            99   87  89 1
            100  89  90 1
            101  90  91 1
            102  91  92 1
            103  86  92 1
            104  88  82 2
            105  85  93 2
            106  90  94 2
            107  89  95 1 #Down
            108  89  96 1 #Up
            109  95  97 1
            110  96  98 1
            111  98  99 1
            112  99 100 1
            113 100 101 1
            114 101 102 1
            115 102 103 1
            116 103 104 1
            117 104 105 1
            118  98 106 2
            119 101 107 2
            120 105 108 1
            121 108 109 1
            122 109   1 1
            123  66 110 1
            124 110 111 1
            125   1 112 1
            126   1 113 1
            127 113 114 1
            128 115 116 2
            129 116 117 1
            130 117 118 2
            131 118 119 1
            132 119 120 2
            133 115 120 1
            134 118 121 1
            135 121 122 2
            136 122 123 1
            137 123 124 2
            138 119 124 1
            139 115 125 1
            140 125 126 1
            141 126 127 2
            142 126 128 1
            143 128 129 1
            144 129 130 1
            145 130 131 1
            146 131 132 1
            147 132 133 1
            148 128 133 1
            149 131 134 1
            150 134 135 1
            151 135 136 1
            152 136 137 1
            153 137 138 1
            154 138 139 1
            155 134 139 1
            156 122 140 1
            157 140 141 1
            158 141 142 1
            159 123 142 1
            160 141 143 1
            161 143 144 1
            162 144 145 2
            163 145 146 1
            164 145 147 1
            165 147 148 1
            166 148 149 1
            167 149 150 1
            168 144 150 1
            169 146 140 2
            170 143 151 2
            171 148 152 2
            172 147 153 1 #Down
            173 147 154 1 #Up
            174 153 155 1
            175 154 156 1
            176 156 157 1
            177 157 158 1
            178 158 159 1
            179 159 160 1
            180 160 161 1
            181 161 162 1
            182 162 163 1
            183 156 164 2
            184 159 165 2
            185 163 114 1
            186 124 166 1
            187 166 167 1
            188 112 168 1
            189 169 170 2
            190 170 171 1
            191 171 172 2
            192 172 173 1
            193 173 174 2
            194 169 174 1
            195 172 175 1
            196 175 176 2
            197 176 177 1
            198 177 178 2
            199 173 178 1
            200 169 179 1
            201 179 180 1
            202 180 181 2
            203 180 182 1
            204 182 183 1
            205 183 184 1
            206 184 185 1
            207 185 186 1
            208 186 187 1
            209 182 187 1
            210 185 188 1
            211 188 189 1
            212 189 190 1
            213 190 191 1
            214 191 192 1
            215 192 193 1
            216 188 193 1
            217 176 194 1
            218 194 195 1
            219 195 196 1
            220 177 196 1
            221 195 197 1
            222 197 198 1
            223 198 199 2
            224 199 200 1
            225 199 201 1
            226 201 202 1
            227 202 203 1
            228 203 204 1
            229 198 204 1
            230 200 194 2
            231 197 205 2
            232 202 206 2
            233 178 207 1
            234 207 208 1
            235 201 209 1 #Down
            236 201 210 1 #Up
            237 209 211 1
            238 210 212 1
            239 212 213 1
            240 213 214 1
            241 214 215 1
            242 215 216 1
            243 216 217 1
            244 217 218 1
            245 218 219 1
            246 212 220 2
            247 215 221 2
            248 219 168 1
BRACKET     1    31.0800  -34.6500   31.0800  -31.6400
            1    34.5800  -31.6400   34.5800  -34.6500
            1  n
  ORIGINAL  1   50  51  52
  REPEAT    1 
            2    42.0700  -35.7000   42.0700  -32.6900
            2    45.5700  -32.6900   45.5700  -35.7000
            2  n
  ORIGINAL  2  103 104 105
  REPEAT    2 
            3    40.3900  -26.2500   40.3900  -23.3800
            3    43.9600  -23.3800   43.9600  -26.2500
            3  n
  ORIGINAL  3  161 162 163
  REPEAT    3 
            4    32.9700  -44.7300   32.9700  -41.0900
            4    36.3300  -41.0900   36.3300  -44.7300
            4  n
  ORIGINAL  4  217 218 219
  REPEAT    4 
///
ENTRY       D10368                      Drug
NAME        Entolimod (USAN)
FORMULA     C1464H2419N457O519S8
EXACT_MASS  34962.4708
MOL_WEIGHT  34983.1422
SEQUENCE    MRGSHHHHHH GMASMTGGQQ MGRDLYDDDD KDPMAQVINT NSLSLLTQNN LNKSQSSLSS
            AIERLSSGLR INSAKDDAAG QAIANRFTSN IKGLTQASRN ANDGISIAQT TEGALNEINN
            NLQRVRELSV QATNGTNSDS DLKSIQDEIQ QRLEEIDRVS NQTQFNGVKV LSQDNQMKIQ
            VGANDGETIT IDLQKIDVKS LGLDGFNVNS PGISGGGGGI LDSMGTLINE DAAAAKKSTA
            NPLASIDSAL SKVDAVRSSL GAIQNRFDSA ITNLGNTVTN LNSARSRIED ADYATEVSNM
            SKAQILQQAG TSVLAQANQV PQNVLSLLR
  TYPE      Peptide
EFFICACY    Antineoplastic, Toll-like receptor agonist
COMMENT     Countermeasure for total body irradiation, cancer therapeutic
TARGET      TLR5 [HSA:7100] [KO:K10168]
DBLINKS     CAS: 951628-22-1
            PubChem: 172232461
///
ENTRY       D10369                      Drug
NAME        Eravacycline (USAN)
FORMULA     C27H31FN4O8
EXACT_MASS  558.2126
MOL_WEIGHT  558.5554
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA13
            Chemical structure group: DG01199
            Product (DG01199): D10421<US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1207283-85-9
            PubChem: 172232462
            ChEBI: 177804
ATOM        40
            1   C2y C    27.3700  -20.1600
            2   C2y C    27.3700  -21.6300
            3   C5x C    26.1800  -22.3300
            4   C1y C    26.1800  -19.4600
            5   C1y C    24.9900  -20.1600
            6   C1z C    24.9900  -21.6300
            7   C2y C    23.8000  -22.3300
            8   C1x C    23.8000  -19.4600
            9   C1y C    22.5400  -20.1600
            10  C2y C    22.5400  -21.6300
            11  C5x C    21.2800  -22.3300
            12  C1x C    21.2100  -19.4600
            13  C8y C    20.0900  -20.1600
            14  C8y C    20.0900  -21.6300
            15  C8y C    18.9000  -22.3300
            16  C8y C    17.6400  -21.7000
            17  C8x C    17.6400  -20.2300
            18  C8y C    18.8300  -19.4600
            19  N1b N    16.4500  -22.4000
            20  C5a C    15.2600  -21.7000
            21  O5x O    26.1800  -23.7300
            22  O1a O    23.8000  -23.7300
            23  O5x O    21.2800  -23.7300
            24  O1a O    18.9000  -23.8000
            25  O5a O    15.2600  -20.2300
            26  X   F    18.8300  -18.0600
            27  O1a O    28.6300  -19.4600
            28  C5a C    28.6300  -22.3300
            29  N1a N    29.8200  -21.6300
            30  O5a O    28.6300  -23.7300
            31  O1a O    24.9900  -23.0300
            32  C1b C    14.0447  -22.3951
            33  N1y N    12.8563  -21.7023
            34  C1x C    12.8522  -20.3003
            35  C1x C    11.5198  -19.8715
            36  C1x C    10.7003  -21.0062
            37  C1x C    11.5262  -22.1362
            38  N1c N    26.1800  -18.0600
            39  C1a C    27.3924  -17.3600
            40  C1a C    24.9676  -17.3600
BOND        44
            1     5   4 1
            2     4   1 1
            3     9  10 1
            4    10  11 1
            5    11  14 1
            6    13  12 1
            7    12   9 1
            8     1   2 2
            9     2   3 1
            10    5   6 1
            11    6   7 1
            12    3  21 2
            13    7  10 2
            14    7  22 1
            15   13  14 1
            16   11  23 2
            17   14  15 2
            18   15  24 1
            19   15  16 1
            20   16  17 2
            21   17  18 1
            22   18  13 2
            23    9   8 1
            24   16  19 1
            25    8   5 1
            26   19  20 1
            27    3   6 1
            28   20  25 2
            29   18  26 1
            30    1  27 1
            31    2  28 1
            32   28  29 1
            33   28  30 2
            34    6  31 1 #Down
            35   20  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   33  37 1
            42    4  38 1 #Down
            43   38  39 1
            44   38  40 1
///
ENTRY       D10370                      Drug
NAME        Mavatrep (USAN)
FORMULA     C25H21F3N2O
EXACT_MASS  422.1606
MOL_WEIGHT  422.4423
EFFICACY    Analgesic, Transient receptor potential (TRP) channel agonist
COMMENT     Treatment of pain
TARGET      TRPV1 [HSA:7442] [KO:K05222]
DBLINKS     CAS: 956274-94-5
            PubChem: 172232463
ATOM        31
            1   C8x C    10.2859  -16.5042
            2   C8x C    10.2859  -17.9030
            3   C8x C    11.4973  -18.6024
            4   C8x C    12.7088  -17.9030
            5   C8y C    12.7088  -16.5042
            6   C8y C    11.4973  -15.8048
            7   C1d C    11.4973  -14.4062
            8   C1a C    10.2691  -13.6969
            9   O1a O    12.6919  -13.7163
            10  C1a C    10.2692  -15.1153
            11  C8y C    13.9388  -15.7938
            12  C8x C    15.1430  -16.4889
            13  C8y C    16.3543  -15.7894
            14  C8y C    16.3543  -14.3906
            15  C8x C    15.1501  -13.6955
            16  C8x C    13.9387  -14.3950
            17  N5x N    17.6848  -16.2215
            18  C8y C    18.5069  -15.0899
            19  N4x N    17.6846  -13.9582
            20  C2b C    19.9377  -15.0894
            21  C2b C    20.6445  -16.3125
            22  C8y C    22.0359  -16.3119
            23  C8x C    22.7283  -17.5098
            24  C8x C    24.1271  -17.5091
            25  C8y C    24.8260  -16.2974
            26  C8x C    24.1335  -15.0995
            27  C8x C    22.7347  -15.1002
            28  C1d C    26.2325  -16.2967
            29  X   F    26.9315  -17.5060
            30  X   F    26.9304  -15.0865
            31  X   F    27.6499  -16.2958
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 1
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
///
ENTRY       D10371                      Drug
NAME        Methylsamidorphan (USAN)
FORMULA     C22H29N2O4
EXACT_MASS  385.2127
MOL_WEIGHT  385.4767
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Chemical structure group: DG01830
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Opioid induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 1119361-12-4
            PubChem: 172232464
ATOM        28
            1   C1x C    20.4400  -18.6200
            2   C5x C    20.4400  -19.9500
            3   C1x C    21.6300  -20.6500
            4   C1x C    22.8900  -19.9500
            5   C1z C    22.8900  -18.6200
            6   C1z C    21.6300  -17.9200
            7   C1y C    24.0100  -17.9200
            8   C1x C    24.0100  -16.5200
            9   C8y C    22.8900  -15.8200
            10  C8y C    21.6300  -16.5200
            11  C8x C    22.8900  -14.4900
            12  C8x C    21.6300  -13.7900
            13  C8y C    20.4400  -14.4900
            14  C8y C    20.4400  -15.8200
            15  O5x O    19.2500  -20.6500
            16  O1a O    24.0100  -19.2500
            17  N2y N    25.2000  -18.6200 #+
            18  C1x C    22.8900  -17.2200
            19  C1x C    25.2000  -17.2200
            20  C1b C    26.6000  -18.6200
            21  C1y C    27.2300  -19.7400
            22  C1x C    28.3500  -20.3000
            23  C1x C    27.2300  -21.0700
            24  O1a O    19.2500  -16.5200
            25  C5a C    19.2500  -13.7900
            26  O5a O    18.0600  -14.4900
            27  N1a N    19.2500  -12.3900
            28  C1a C    26.3900  -16.8224
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19    7  17 1
            20    6  18 1 #Up
            21   17  19 1
            22   18  19 1
            23   17  20 1 #Up
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
            28   14  24 1
            29   13  25 1
            30   25  26 2
            31   25  27 1
            32   17  28 1 #Down
///
ENTRY       D10372                      Drug
NAME        Palbociclib (JAN/USAN);
            Ibrance (TN)
FORMULA     C24H29N7O2
EXACT_MASS  447.2383
MOL_WEIGHT  447.5328
CLASS       Antineoplastic
             DG03138  CDK inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EF01
            Chemical structure group: DG01831
            Product (DG01831): D10372<JP/US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
  DISEASE   Breast cancer (HR positive, HER2 negative) [DS:H00031]
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
INTERACTION  
DBLINKS     CAS: 571190-30-2
            PubChem: 172232465
            ChEBI: 85993
            PDB-CCD: LQQ
ATOM        33
            1   C1x C    26.9500  -22.2600
            2   N1x N    26.9500  -20.8600
            3   C1x C    25.6900  -20.1600
            4   C1x C    24.5000  -20.8600
            5   N1y N    24.5000  -22.2600
            6   C1x C    25.6900  -22.9600
            7   C8y C    23.2400  -23.0300
            8   C8x C    22.0500  -22.3300
            9   C8x C    20.8600  -23.0300
            10  C8y C    20.8600  -24.4300
            11  N5x N    22.0500  -25.1300
            12  C8x C    23.2400  -24.4300
            13  N1b N    19.6000  -25.1300
            14  C8y C    18.4100  -24.4300
            15  N5x N    18.4100  -22.9600
            16  C8y C    17.2200  -22.2600
            17  C8y C    15.9600  -22.9600
            18  C8x C    15.9600  -24.4300
            19  N5x N    17.2200  -25.1300
            20  N4y N    17.2200  -20.8600
            21  C8y C    15.9600  -20.1600
            22  C8y C    14.7700  -20.8600
            23  C8y C    14.7700  -22.2600
            24  C1y C    18.4100  -20.1600
            25  C5a C    13.5800  -20.1600
            26  C1a C    12.3900  -20.8600
            27  O5a O    13.5800  -18.7600
            28  O5x O    15.9600  -18.7600
            29  C1a C    13.5800  -22.9600
            30  C1x C    19.7374  -20.6050
            31  C1x C    20.5708  -19.4801
            32  C1x C    19.7585  -18.3398
            33  C1x C    18.4230  -18.7600
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   20  24 1
            28   22  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 2
            32   23  29 1
            33   24  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   24  33 1
///
ENTRY       D10373                      Drug
NAME        Palifosfamide tromethamine (USAN)
FORMULA     C4H11Cl2N2O2P. C4H11NO3
EXACT_MASS  341.0674
MOL_WEIGHT  342.1571
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
               DG01720  Isophosphoramide mustard analog
REMARK      Chemical structure group: DG01514
EFFICACY    Antineoplastic, Alkylating agent
INTERACTION  
DBLINKS     CAS: 1070409-31-2
            PubChem: 172232466
ATOM        19
            1   O1a O    18.8663  -15.5224
            2   C1b C    20.0762  -14.8818
            3   C1d C    21.2861  -15.5224
            4   C1b C    22.4960  -14.8818
            5   O1a O    23.7059  -15.5224
            6   N1a N    21.2861  -14.0990
            7   C1b C    21.2861  -16.9458
            8   O1a O    22.5188  -17.6575
            9   P1a P    11.0600  -16.3800
            10  N1b N    11.0600  -14.9100
            11  N1b N    12.1800  -17.0100
            12  O1c O     9.9400  -17.0100
            13  O3b O     9.8000  -15.6100
            14  C1b C    13.3700  -16.3100
            15  C1b C    14.6300  -16.9400
            16  X   Cl   15.8900  -16.3100
            17  C1b C     9.8700  -14.2100
            18  C1b C     8.6800  -14.9100
            19  X   Cl    7.4200  -14.2100
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     3   7 1
            7     7   8 1
            8     9  10 1
            9     9  11 1
            10    9  12 1
            11    9  13 2
            12   11  14 1
            13   14  15 1
            14   15  16 1
            15   10  17 1
            16   17  18 1
            17   18  19 1
///
ENTRY       D10374                      Drug
NAME        Lifitegrast (USAN/INN);
            Xiidra (TN)
FORMULA     C29H24Cl2N2O7S
EXACT_MASS  614.0681
MOL_WEIGHT  615.4811
REMARK      ATC code: S01XA25
            Chemical structure group: DG01389
            Product (DG01389): D10374<US>
EFFICACY    Anti-inflammatory, Lymphocyte function-associated antigen-1 antagonist
  DISEASE   Dry eye desease [DS:H01641]
COMMENT     Treatment of ocular inflammatory diseases
TARGET      ITGAL (CD11A) [HSA:3683] [KO:K05718]
DBLINKS     CAS: 1025967-78-5
            PubChem: 172232467
            ChEBI: 133023
ATOM        41
            1   C8y C    28.4900  -33.1100
            2   C8y C    28.4900  -31.7100
            3   C8x C    27.3000  -31.0100
            4   C8y C    26.1100  -31.7100
            5   C8x C    26.1100  -33.1100
            6   C8x C    27.3000  -33.8100
            7   C8x C    29.8200  -33.5300
            8   C8x C    30.6600  -32.4100
            9   O2x O    29.8200  -31.2900
            10  C5a C    24.8500  -31.0100
            11  N1y N    23.6600  -31.7100
            12  C1x C    22.4700  -31.0100
            13  C8y C    21.2100  -31.7100
            14  C8y C    21.2100  -33.1100
            15  C1x C    22.4000  -33.8100
            16  C1x C    23.6600  -33.1100
            17  C8x C    20.0200  -31.0100
            18  C8y C    18.8300  -31.7100
            19  C8y C    18.8300  -33.1100
            20  C8y C    20.0200  -33.8100
            21  C5a C    17.5700  -33.8100
            22  N1b N    16.3800  -33.1100
            23  C1c C    15.1900  -33.8100
            24  O5a O    24.8500  -29.6100
            25  X   Cl   20.0200  -35.2100
            26  X   Cl   17.5700  -31.0100
            27  O5a O    17.5700  -35.2100
            28  C1b C    14.0000  -33.1100
            29  C6a C    15.1900  -35.2100
            30  O6a O    16.3800  -35.9100
            31  O6a O    14.0000  -35.9100
            32  C8y C    12.8100  -33.8100
            33  C8x C    11.6200  -33.1100
            34  C8x C    10.3600  -33.8100
            35  C8x C    10.3600  -35.2100
            36  C8y C    11.6200  -35.9100
            37  C8x C    12.8100  -35.2100
            38  S4a S    11.6200  -37.3100
            39  O3c O    10.2200  -37.3100
            40  O3c O    13.0200  -37.3100
            41  C1a C    11.6200  -38.7100
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   13  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   14  20 2
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   10  24 2
            28   20  25 1
            29   18  26 1
            30   21  27 2
            31   23  28 1
            32   23  29 1 #Down
            33   29  30 1
            34   29  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   36  38 1
            43   38  39 2
            44   38  40 2
            45   38  41 1
///
ENTRY       D10375                      Drug
NAME        Naloxegol oxalate (USAN);
            Movantik (TN);
            Moventig (TN)
FORMULA     C34H53NO11. C2H2O4
EXACT_MASS  741.3572
MOL_WEIGHT  741.8196
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
            Gastrointestinal agent
             DG01770  Laxative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A06AH03
            Chemical structure group: DG00078
            Product (DG00078): D10375<US>
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1354744-91-4
            PubChem: 172232468
ATOM        52
            1   O6a O    24.7100   -5.1800
            2   C6a C    25.9224   -5.8800
            3   C6a C    27.1349   -5.1800
            4   O6a O    28.3473   -5.8800
            5   O6a O    25.9224   -7.2798
            6   O6a O    27.1349   -3.7802
            7   C8y C    12.9500   -4.3400
            8   C8y C    12.9500   -5.7400
            9   C8y C    14.1624   -6.4400
            10  C8y C    15.3749   -5.7400
            11  C8x C    15.3749   -4.3400
            12  C8x C    14.1624   -3.6400
            13  C1z C    14.1624   -7.8400
            14  C1z C    15.3749   -8.5400
            15  C1y C    16.5873   -7.8400
            16  C1x C    16.5873   -6.4400
            17  C1y C    12.9500   -8.5400
            18  C1y C    12.9500   -9.9400
            19  C1x C    14.1624  -10.6400
            20  C1x C    15.3749   -9.9400
            21  O2x O    11.9700   -7.0924
            22  O1a O    11.7376   -3.6400
            23  O1a O    16.5873   -9.2400
            24  C1x C    15.3749   -7.1400
            25  N1y N    17.8018   -8.5412
            26  C1x C    17.8018   -7.1412
            27  C1b C    19.2018   -8.5412
            28  C2b C    19.8956   -9.7433
            29  C2a C    21.2799   -9.7433
            30  O2a O    11.7376  -10.6400
            31  C1b C    11.7376  -12.0400
            32  C1b C    12.9667  -12.7498
            33  O2a O    14.1707  -12.0546
            34  C1b C    15.3538  -12.7377
            35  C1b C    16.5473  -12.0484
            36  O2a O    17.7356  -12.7345
            37  C1b C    18.9264  -12.0469
            38  C1b C    20.1160  -12.7337
            39  O2a O    21.3061  -12.0464
            40  C1b C    22.4962  -12.7335
            41  C1b C    23.6861  -12.0463
            42  O2a O    24.8762  -12.7334
            43  C1b C    26.0661  -12.0463
            44  C1b C    27.2562  -12.7334
            45  O2a O    28.4461  -12.0463
            46  C1b C    29.6362  -12.7334
            47  C1b C    30.8261  -12.0463
            48  O2a O    30.8261  -10.6463
            49  C1b C    29.5914   -9.9335
            50  C1b C    28.3902  -10.6271
            51  O2a O    27.2057   -9.9433
            52  C1a C    26.0130  -10.6321
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   10  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22    8  21 1
            23   17  21 1 #Down
            24    7  22 1
            25   14  23 1 #Up
            26   13  24 1 #Up
            27   15  25 1 #Up
            28   25  26 1
            29   24  26 1
            30   25  27 1
            31   27  28 1
            32   28  29 2
            33   18  30 1 #Down
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   51  52 1
///
ENTRY       D10376                      Drug
NAME        Recilisib sodium (USAN)
FORMULA     C16H12ClO4S. Na
EXACT_MASS  358.0043
MOL_WEIGHT  358.7718
EFFICACY    Radioprotector
DBLINKS     CAS: 922139-31-9
            PubChem: 172232469
ATOM        23
            1   C8x C    11.9660  -17.2152
            2   C8y C    11.9660  -18.6148
            3   C8x C    13.2256  -19.3146
            4   C8x C    14.4153  -18.6148
            5   C8y C    14.4153  -17.2152
            6   C8x C    13.2256  -16.5154
            7   C1b C    15.6750  -16.5154
            8   S4a S    16.8646  -17.2152
            9   C2b C    18.0543  -16.5154
            10  C2b C    19.2440  -17.2152
            11  C8y C    20.4337  -16.5154
            12  C8x C    21.6233  -17.2152
            13  C8x C    22.8830  -16.5154
            14  C8y C    22.8830  -15.1158
            15  C8x C    21.6933  -14.4159
            16  C8x C    20.4337  -15.1158
            17  X   Cl   10.7763  -19.3146
            18  O3c O    15.6050  -17.9150
            19  O3c O    18.0543  -17.8450
            20  C6a C    24.0727  -14.3460
            21  O6a O    25.3323  -15.0458 #-
            22  O6a O    24.0727  -13.0163
            23  Z   Na   24.9900  -17.0135 #+
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18    2  17 1
            19    8  18 2
            20    8  19 2
            21   14  20 1
            22   20  21 1
            23   20  22 2
///
ENTRY       D10377                      Drug
NAME        Sebelipase alfa (USAN);
            Sebelipase alfa (genetical recombination) (JAN);
            Kanuma (TN)
FORMULA     C1968H2945N507O551S15
EXACT_MASS  42976.3823
MOL_WEIGHT  43003.4822
SEQUENCE    SGGKLTAVDP ETNMNVSEII SYWGFPSEEY LVETEDGYIL CLNRIPHGRK NHSDKGPKPV
            VFLQHGLLAD SSNWVTNLAN SSLGFILADA GFDVWMGNSR GNTWSRKHKT LSVSQDEFWA
            FSYDEMAKYD LPASINFILN KTGQEQVYYV GHSQGTTIGF IAFSQIPELA KRIKMFFALG
            PVASVAFCTS PMAKLGRLPD HLIKDLFGDK EFLPQSAFLK WLGTHVCTHV ILKELCGNLC
            FLLCGFNERN LNMSRVDVYT THSPAGTSVQ NMLHWSQAVK FQKFQAFDWG SSAKNYFHYN
            QSYPPTYNVK DMLVPTAVWS GGHDWLADVY DVNILLTQIT NLVFHESIPE WEHLDFIWGL
            DAPWRLYNKI INLMRKYQ
            (glycosylation sites (N) :Asn-15, Asn-80, Asn-140, Asn-252,
            Asn-300)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB14
            Product: D10377<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (lysosomal acid lipase)
  DISEASE   Lysosomal acid lipase deficiency [DS:H00148]
COMMENT     Enzyme replacement therapy product
TARGET      LIPA* [HSA_VAR:3988v1] [HSA:3988] [KO:K01052]
DBLINKS     CAS: 1276027-63-4
            PubChem: 172232470
///
ENTRY       D10378                      Drug
NAME        Vercirnon (USAN/INN)
FORMULA     C22H21ClN2O4S
EXACT_MASS  444.0911
MOL_WEIGHT  444.9311
REMARK      Chemical structure group: DG01370
EFFICACY    Anti-inflammatory, Chemokine receptor 9 antagonist
COMMENT     Anti-inflammatory intended to treat Crohn's disease and inflammatory bowel disease
TARGET      CCR9 (CD199) [HSA:10803] [KO:K04184]
DBLINKS     CAS: 698394-73-9
            PubChem: 172232471
            PDB-CCD: 79K
ATOM        30
            1   C8y C    13.7332  -15.4964
            2   C8x C    13.7332  -16.8989
            3   C8x C    14.9478  -17.6002
            4   C8y C    16.1625  -16.8989
            5   C8x C    16.1625  -15.4964
            6   C8x C    14.9478  -14.7952
            7   C1d C    12.5186  -14.7952
            8   C1a C    11.3210  -15.4868
            9   C1a C    12.5185  -13.3928
            10  C1a C    11.3209  -14.1036
            11  S4a S    17.3958  -17.6112
            12  N1b N    18.6031  -16.9143
            13  C8y C    19.7876  -17.5983
            14  C8x C    19.7875  -19.0025
            15  C8x C    21.0020  -19.7039
            16  C8y C    22.2167  -19.0027
            17  C8x C    22.2168  -17.5985
            18  C8y C    21.0023  -16.8971
            19  C5a C    21.0025  -15.4966
            20  C8y C    22.2350  -14.7849
            21  O5a O    19.8058  -14.8055
            22  C8x C    23.4414  -15.4817
            23  C8x C    24.6561  -14.7804
            24  N4y N    24.6562  -13.3779
            25  C8x C    23.4497  -12.6813
            26  C8x C    22.2351  -13.3824
            27  O3c O    18.5935  -18.3030
            28  O3c O    16.1740  -18.3165
            29  X   Cl   23.4325  -19.7049
            30  O3a O    25.8768  -12.6733
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   11  27 2
            30   11  28 2
            31   16  29 1
            32   24  30 2
///
ENTRY       D10379                      Drug
NAME        Vercirnon sodium (USAN)
FORMULA     C22H20ClN2O4S. Na
EXACT_MASS  466.073
MOL_WEIGHT  466.913
REMARK      Chemical structure group: DG01370
EFFICACY    Anti-inflammatory, Chemokine receptor 9 antagonist
COMMENT     Anti-inflammatory intended to treat Crohn's disease and inflammatory bowel disease
TARGET      CCR9 (CD199) [HSA:10803] [KO:K04184]
DBLINKS     CAS: 886214-18-2
            PubChem: 172232472
ATOM        31
            1   C8y C    13.7585  -15.5084
            2   C8x C    13.7585  -16.9117
            3   C8x C    15.0215  -17.6134
            4   C8y C    16.2144  -16.9117
            5   C8x C    16.2144  -15.5084
            6   C8x C    15.0215  -14.8067
            7   C1d C    12.5657  -14.8067
            8   C1a C    11.3728  -15.5084
            9   C1a C    12.5657  -13.4033
            10  C1a C    11.3728  -14.1050
            11  S4a S    17.4774  -17.6836
            12  N1b N    18.6703  -16.9819 #-
            13  C8y C    19.8631  -17.6134
            14  C8x C    19.8631  -19.0167
            15  C8x C    21.0560  -19.7184
            16  C8y C    22.2488  -19.0167
            17  C8x C    22.2488  -17.6134
            18  C8y C    21.0560  -16.9117
            19  C5a C    21.0560  -15.5084
            20  C8y C    22.3190  -14.8067
            21  O5a O    19.8631  -14.8769
            22  C8x C    23.5118  -15.5084
            23  C8x C    24.7047  -14.8067
            24  N4y N    24.7047  -13.4033
            25  C8x C    23.5118  -12.7017
            26  C8x C    22.3190  -13.4033
            27  O3c O    18.6703  -18.3151
            28  O3c O    16.2144  -18.3852
            29  X   Cl   23.5118  -19.7184
            30  O3a O    25.9677  -12.7017
            31  Z   Na   16.5652  -13.1928 #+
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   20  26 1
            29   11  27 2
            30   11  28 2
            31   16  29 1
            32   24  30 2
///
ENTRY       D10380                      Drug
NAME        Surotomycin (USAN/INN)
FORMULA     C77H101N17O26
EXACT_MASS  1679.7104
MOL_WEIGHT  1680.7241
CLASS       Antibacterial
             DG01579  Polypeptide antibiotic
EFFICACY    Antibacterial
COMMENT     Polypeptide
INTERACTION  
DBLINKS     CAS: 1233389-51-9
            PubChem: 172232473
ATOM        120
            1   C2b C    15.4000  -39.3400
            2   C5a C    16.5900  -40.0400
            3   N1b N    17.8500  -39.4100
            4   O5a O    16.5900  -41.4400
            5   C1c C    19.0400  -40.1100
            6   C5a C    20.3000  -39.4100
            7   N1b N    21.4900  -40.1800
            8   O5a O    20.3000  -38.0100
            9   C1c C    22.6800  -39.4800
            10  C5a C    23.8700  -40.1800
            11  C1b C    22.6800  -38.0800
            12  C5a C    23.8700  -37.3800
            13  N1a N    25.0600  -38.0800
            14  O5a O    23.8700  -35.9800
            15  N1b N    25.1300  -39.5500
            16  C1c C    26.3200  -40.2500
            17  O5a O    23.8700  -41.5800
            18  C1b C    19.0400  -41.5100
            19  C8y C    20.2300  -42.2100
            20  C8y C    20.6500  -43.5400
            21  C8y C    22.0500  -43.5400
            22  N4x N    22.4700  -42.2100
            23  C8x C    21.3500  -41.4400
            24  C8x C    19.9500  -44.7300
            25  C8x C    20.7200  -45.9900
            26  C8x C    22.0500  -45.9900
            27  C8x C    22.7500  -44.7300
            28  C5a C    27.5800  -39.5500
            29  C1b C    26.3200  -41.6500
            30  C6a C    27.5100  -42.3500
            31  O6a O    28.7700  -41.7200
            32  O6a O    27.5100  -43.7500
            33  N1b N    28.7700  -40.3200
            34  O5a O    27.5800  -38.1500
            35  C1c C    29.9600  -39.6200
            36  C1c C    31.5000  -40.3200
            37  C5a C    29.9600  -38.2200
            38  O5a O    31.1500  -37.5200
            39  N1b N    28.7700  -37.5200
            40  C1b C    28.7700  -36.1200
            41  C5a C    27.5800  -35.4200
            42  O5a O    26.3900  -36.1200
            43  N1b N    27.5800  -34.0200
            44  C1c C    26.3900  -33.3200
            45  C1b C    25.2000  -34.0200
            46  C5a C    26.3900  -31.9200
            47  C1b C    24.0100  -33.3200
            48  C1b C    22.8200  -34.0200
            49  N1a N    21.6300  -33.3200
            50  O5a O    25.2000  -31.2200
            51  N1b N    27.5800  -31.2200
            52  C1c C    28.2800  -30.0300
            53  C5a C    29.6800  -30.0300
            54  N1b N    30.3800  -31.2200
            55  C1b C    27.5800  -28.7700
            56  C6a C    26.1800  -28.7700
            57  O6a O    25.4800  -27.5800
            58  O6a O    25.4800  -29.9600
            59  O5a O    30.3800  -28.8400
            60  C1c C    31.5700  -31.9200
            61  C5a C    32.7600  -31.2200
            62  C1a C    31.5700  -33.3200
            63  N1b N    33.9500  -31.9200
            64  O5a O    32.7600  -29.8200
            65  C1c C    35.1400  -31.2200
            66  C5a C    36.3300  -31.9200
            67  C1b C    35.1400  -29.8200
            68  C6a C    36.3300  -29.1200
            69  O6a O    37.5900  -29.8200
            70  O6a O    36.3300  -27.7200
            71  N1b N    37.5200  -31.2200
            72  O5a O    36.3300  -33.3200
            73  C1b C    38.7800  -31.9200
            74  C5a C    38.7800  -33.3200
            75  N1b N    37.5200  -34.0200
            76  O5a O    39.9700  -34.0200
            77  C1c C    37.5200  -35.4200
            78  C5a C    36.3300  -36.1200
            79  C1b C    38.7800  -36.0500
            80  O1a O    39.9700  -35.3500
            81  O5a O    35.1400  -35.4200
            82  N1b N    36.3300  -37.5200
            83  C1c C    35.1400  -38.2200
            84  C1c C    33.9500  -37.5200
            85  C5a C    35.1400  -39.6200
            86  N1b N    33.9500  -40.3200
            87  O5a O    36.3300  -40.3200
            88  C1c C    33.9500  -41.7200
            89  C7a C    32.6900  -42.4200
            90  C1b C    35.1400  -42.4200
            91  O7a O    31.5000  -41.7200
            92  O6a O    32.6900  -43.8200
            93  C1a C    32.6900  -39.5500
            94  C1b C    33.9500  -36.1200
            95  C1a C    32.7600  -38.2200
            96  C6a C    32.7600  -35.4200
            97  O6a O    31.5700  -36.1200
            98  O6a O    32.7600  -34.0200
            99  C5a C    35.1400  -43.8200
            100 O5a O    33.9500  -44.5200
            101 C8y C    36.3300  -44.5200
            102 C8x C    36.3300  -45.9200
            103 C8x C    37.5900  -46.6200
            104 C8x C    38.7800  -45.9200
            105 C8x C    38.7800  -44.5200
            106 C8y C    37.5900  -43.8200
            107 N1a N    37.5900  -42.4200
            108 C2c C    14.2100  -40.0400
            109 C8y C    13.0200  -39.3400
            110 C1a C    14.2100  -41.4400
            111 C8x C    13.0200  -37.9400
            112 C8x C    11.8300  -37.2400
            113 C8y C    10.5700  -37.9400
            114 C8x C    10.5700  -39.3400
            115 C8x C    11.7600  -40.0400
            116 C1b C     9.3800  -37.2400
            117 C1b C     8.1200  -37.8700
            118 C1b C     6.9300  -37.1700
            119 C1b C     5.7400  -37.8700
            120 C1a C     4.5500  -37.1700
BOND        124
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   10  15 1
            15   15  16 1
            16   10  17 2
            17    5  18 1 #Down
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   19  23 2
            24   20  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   21  27 2
            29   16  28 1
            30   16  29 1 #Down
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   28  33 1
            35   28  34 2
            36   35  33 1 #Down
            37   35  36 1
            38   35  37 1
            39   37  38 2
            40   37  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 2
            44   41  43 1
            45   43  44 1
            46   44  45 1 #Up
            47   44  46 1
            48   45  47 1
            49   47  48 1
            50   48  49 1
            51   46  50 2
            52   46  51 1
            53   51  52 1
            54   52  53 1
            55   53  54 1
            56   52  55 1 #Up
            57   55  56 1
            58   56  57 1
            59   56  58 2
            60   53  59 2
            61   54  60 1
            62   60  61 1
            63   60  62 1 #Up
            64   61  63 1
            65   61  64 2
            66   63  65 1
            67   65  66 1
            68   65  67 1 #Up
            69   67  68 1
            70   68  69 1
            71   68  70 2
            72   66  71 1
            73   66  72 2
            74   71  73 1
            75   73  74 1
            76   74  75 1
            77   74  76 2
            78   75  77 1
            79   77  78 1
            80   77  79 1 #Down
            81   79  80 1
            82   78  81 2
            83   78  82 1
            84   82  83 1
            85   83  84 1
            86   83  85 1
            87   85  86 1
            88   85  87 2
            89   86  88 1
            90   88  89 1
            91   88  90 1 #Up
            92   89  91 1
            93   89  92 2
            94   91  36 1
            95   36  93 1 #Up
            96   84  94 1
            97   84  95 1 #Down
            98   94  96 1
            99   96  97 1
            100  96  98 2
            101  90  99 1
            102  99 100 2
            103  99 101 1
            104 101 102 2
            105 102 103 1
            106 103 104 2
            107 104 105 1
            108 105 106 2
            109 101 106 1
            110 106 107 1
            111   1 108 2
            112 108 109 1
            113 108 110 1
            114 109 111 2
            115 111 112 1
            116 112 113 2
            117 113 114 1
            118 114 115 2
            119 109 115 1
            120 113 116 1
            121 116 117 1
            122 117 118 1
            123 118 119 1
            124 119 120 1
///
ENTRY       D10381                      Drug
NAME        Afuresertib (USAN)
FORMULA     C18H17Cl2FN4OS
EXACT_MASS  426.0484
MOL_WEIGHT  427.3232
REMARK      Chemical structure group: DG01408
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
COMMENT     Treatment of hematologic cancers
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1047644-62-1
            PubChem: 172232474
ATOM        27
            1   C8x C    10.9207  -14.7718
            2   N5x N    10.9207  -16.1719
            3   N4y N    12.2523  -16.6046
            4   C8y C    13.0753  -15.4718
            5   C8y C    12.2523  -14.3391
            6   C8y C    14.4911  -15.4718
            7   C8x C    15.3141  -16.6046
            8   C8y C    16.6457  -16.1729
            9   S2x S    16.6457  -14.7718
            10  C8y C    15.3141  -14.3391
            11  C5a C    17.8412  -16.9258
            12  N1b N    19.0705  -16.2778
            13  O5a O    17.8570  -18.3353
            14  C1c C    20.2510  -17.0214
            15  C1b C    21.4571  -16.3864
            16  C8y C    22.6482  -17.1372
            17  C8x C    22.6630  -18.5494
            18  C8x C    23.7773  -19.2963
            19  C8x C    25.0863  -18.6441
            20  C8y C    25.0715  -17.2318
            21  C8x C    23.8871  -16.4850
            22  X   F    26.3072  -16.5814
            23  C1b C    20.1970  -18.4118
            24  X   Cl   12.6812  -13.0194
            25  X   Cl   14.8869  -13.0239
            26  C1a C    12.6812  -17.9243
            27  N1a N    21.4064  -19.1743
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   14  23 1 #Up
            26    5  24 1
            27   10  25 1
            28    3  26 1
            29   23  27 1
///
ENTRY       D10382                      Drug
NAME        Afuresertib hydrochloride (USAN)
FORMULA     C18H17Cl2FN4OS. HCl
EXACT_MASS  462.0251
MOL_WEIGHT  463.7841
REMARK      Chemical structure group: DG01408
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
COMMENT     Treatment of hematologic cancers
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1047645-82-8
            PubChem: 172232475
ATOM        28
            1   C8x C    10.9334  -14.7857
            2   N5x N    10.9334  -16.1871
            3   N4y N    12.2647  -16.6076
            4   C8y C    13.1056  -15.4865
            5   C8y C    12.2647  -14.3653
            6   C8y C    14.5071  -15.4865
            7   C8x C    15.3480  -16.6076
            8   C8y C    16.6793  -16.1871
            9   S2x S    16.6793  -14.7857
            10  C8y C    15.3480  -14.3653
            11  C5a C    17.8705  -16.9580
            12  N1b N    19.0617  -16.3273
            13  O5a O    17.8704  -18.3594
            14  C1c C    20.2530  -17.0280
            15  C1b C    21.5143  -16.3973
            16  C8y C    22.7055  -17.1682
            17  C8x C    22.7054  -18.5696
            18  C8x C    23.8267  -19.3404
            19  C8x C    25.0878  -18.6397
            20  C8y C    25.0879  -17.2382
            21  C8x C    23.8967  -16.4675
            22  X   F    26.3492  -16.6076
            23  C1b C    20.2530  -18.4295
            24  X   Cl   12.6852  -13.0339
            25  X   Cl   14.9275  -13.0339
            26  C1a C    12.6852  -17.9390
            27  N1a N    21.4442  -19.2002
            28  X   Cl   24.6722  -13.2480
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   14  23 1 #Up
            26    5  24 1
            27   10  25 1
            28    3  26 1
            29   23  27 1
///
ENTRY       D10383                      Drug
NAME        Aldoxorubicin (USAN)
FORMULA     C37H42N4O13
EXACT_MASS  750.2748
MOL_WEIGHT  750.7484
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
REMARK      Chemical structure group: DG01726
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 1361644-26-9
            PubChem: 172232476
ATOM        54
            1   C8x C     7.9136  -15.0620
            2   C8x C     7.9136  -16.4630
            3   C8y C     9.1268  -17.1635
            4   C8y C    10.3402  -16.4630
            5   C8y C    10.3402  -15.0620
            6   C8x C     9.1268  -14.3615
            7   C5x C    11.5535  -17.1635
            8   C8y C    12.7667  -16.4630
            9   C8y C    12.7667  -15.0620
            10  C5x C    11.5535  -14.3615
            11  C8y C    13.9801  -17.1635
            12  C8y C    15.1934  -16.4630
            13  C8y C    15.1934  -15.0620
            14  C8y C    13.9801  -14.3615
            15  C1y C    16.4067  -17.1635
            16  C1x C    17.6200  -16.4630
            17  C1z C    17.6200  -15.0620
            18  C1x C    16.4067  -14.3615
            19  O2a O     9.1268  -18.5643
            20  O5x O    11.5535  -18.5645
            21  O5x O    11.5535  -12.9605
            22  O1a O    13.9801  -12.9608
            23  O1a O    13.9801  -18.5642
            24  O2a O    16.4171  -18.4867
            25  C2c C    18.8560  -14.3481
            26  C1b C    20.0642  -15.0454
            27  O1a O    21.2463  -14.3626
            28  N2b N    18.8556  -12.9606
            29  N1b N    20.0581  -12.2658
            30  C5a C    20.0578  -10.8592
            31  O5a O    18.8253  -10.1477
            32  C1b C    21.2519  -10.1694
            33  C1b C    22.4391  -10.8546
            34  C1b C    23.6314  -10.1657
            35  C1b C    24.8218  -10.8526
            36  C1b C    26.0125  -10.1647
            37  N1y N    27.2038  -10.8521
            38  C5x C    27.3510  -12.2492
            39  C2x C    28.7252  -12.5409
            40  C2x C    29.4273  -11.3241
            41  C5x C    28.4870  -10.2804
            42  O5x O    28.7753   -8.9233
            43  O5x O    26.2864  -13.2086
            44  C1a C     7.8968  -19.2747
            45  O1a O    18.8561  -15.7758
            46  C1y C    17.7800  -19.2500
            47  C1x C    17.7800  -20.6500
            48  C1y C    19.0400  -21.3500
            49  C1y C    20.2300  -20.6500
            50  C1y C    20.2300  -19.2500
            51  O2x O    19.0400  -18.5500
            52  N1a N    19.0400  -22.7500
            53  C1a C    21.4200  -18.5500
            54  O1a O    21.4200  -21.3500
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23    7  20 2
            24   10  21 2
            25   14  22 1
            26   11  23 1
            27   15  24 1 #Down
            28   17  25 1 #Up
            29   25  26 1
            30   26  27 1
            31   25  28 2
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   37  41 1
            46   41  42 2
            47   38  43 2
            48   19  44 1
            49   17  45 1 #Down
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   46  51 1
            56   48  52 1 #Up
            57   50  53 1 #Up
            58   49  54 1 #Up
            59   46  24 1 #Down
///
ENTRY       D10384                      Drug
NAME        Aldoxorubicin Hydrochloride (USAN)
FORMULA     C37H42N4O13. HCl
EXACT_MASS  786.2515
MOL_WEIGHT  787.2093
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
REMARK      Chemical structure group: DG01726
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 1361563-03-2
            PubChem: 172232477
ATOM        55
            1   C8x C    16.1000  -18.9700
            2   C8x C    16.1000  -20.3700
            3   C8y C    17.2900  -21.0700
            4   C8y C    18.5500  -20.3700
            5   C8y C    18.5500  -18.9700
            6   C8x C    17.2900  -18.2700
            7   C5x C    19.7400  -21.0700
            8   C8y C    20.9300  -20.3700
            9   C8y C    20.9300  -18.9700
            10  C5x C    19.7400  -18.2700
            11  C8y C    22.1900  -21.0700
            12  C8y C    23.3800  -20.3700
            13  C8y C    23.3800  -18.9700
            14  C8y C    22.1900  -18.2700
            15  C1y C    24.5700  -21.0700
            16  C1x C    25.8300  -20.3700
            17  C1z C    25.8300  -18.9700
            18  C1x C    24.5700  -18.2700
            19  O2a O    17.2900  -22.4700
            20  O5x O    19.7400  -22.4700
            21  O5x O    19.7400  -16.8700
            22  O1a O    22.1900  -16.8700
            23  O1a O    22.1900  -22.4700
            24  O2a O    24.5700  -22.4000
            25  C2c C    27.0200  -18.2700
            26  C1b C    28.2100  -18.9700
            27  O1a O    29.4000  -18.2700
            28  N2b N    27.0200  -16.8700
            29  N1b N    28.2100  -16.1700
            30  C5a C    28.2100  -14.7700
            31  O5a O    27.0200  -14.0700
            32  C1b C    29.4000  -14.0700
            33  C1b C    30.5900  -14.7700
            34  C1b C    31.7800  -14.0700
            35  C1b C    32.9700  -14.7700
            36  C1b C    34.1600  -14.0700
            37  N1y N    35.3500  -14.7700
            38  C5x C    35.4900  -16.1700
            39  C2x C    36.8900  -16.4500
            40  C2x C    37.5900  -15.2600
            41  C5x C    36.6800  -14.2100
            42  O5x O    36.9600  -12.8100
            43  O5x O    34.4400  -17.1500
            44  C1a C    16.1000  -23.1700
            45  O1a O    27.0200  -19.6700
            46  C1y C    25.9700  -23.1700
            47  C1x C    25.9700  -24.5700
            48  C1y C    27.2300  -25.2700
            49  C1y C    28.4200  -24.5700
            50  C1y C    28.4200  -23.1700
            51  O2x O    27.2300  -22.4700
            52  N1a N    27.2300  -26.6700
            53  C1a C    29.6100  -22.4700
            54  O1a O    29.6100  -25.2700
            55  X   Cl   36.6800  -20.5800
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23    7  20 2
            24   10  21 2
            25   14  22 1
            26   11  23 1
            27   15  24 1 #Down
            28   17  25 1 #Up
            29   25  26 1
            30   26  27 1
            31   25  28 2
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   37  41 1
            46   41  42 2
            47   38  43 2
            48   19  44 1
            49   17  45 1 #Down
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   46  51 1
            56   48  52 1 #Up
            57   50  53 1 #Up
            58   49  54 1 #Up
            59   46  24 1 #Down
///
ENTRY       D10385            Mixture   Drug
NAME        Ezetimibe and atorvastatin;
            Atozet (TN);
            Liptruzet (TN)
COMPONENT   Ezetimibe [DR:D01966], (Atorvastatin calcium [DR:D02258] | Atorvastatin calcium anhydorous [DR:D00887] | Atorvastatin [DR:D07474])
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10BA05
            Product: D10385<JP>
EFFICACY    Antihyperlipidemic
COMMENT     Antihypercholesterolemia
            Atorvastatin is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 172232478
///
ENTRY       D10386                      Drug
NAME        Cindunistat (USAN/INN)
FORMULA     C8H17N3O2S
EXACT_MASS  219.1041
MOL_WEIGHT  219.3045
REMARK      Chemical structure group: DG01391
EFFICACY    Anti-inflammatory, Inducible nitric oxide synthase inhibitor
COMMENT     Disease modifying osteoarthritis drug
TARGET      NOS2 [HSA:4843] [KO:K13241]
DBLINKS     CAS: 364067-22-1
            PubChem: 172232479
ATOM        14
            1   C1a C    13.2715  -16.5209
            2   C2c C    14.4544  -15.8379
            3   N1b N    15.6374  -16.5209
            4   C1b C    16.8203  -15.8379
            5   C1b C    18.0032  -16.5209
            6   S2a S    19.1861  -15.8379
            7   C1b C    20.3690  -16.5209
            8   C1d C    21.5519  -15.8379
            9   C6a C    22.7349  -16.5209
            10  O6a O    23.9178  -15.8379
            11  N2a N    14.4544  -14.4722
            12  N1a N    22.7223  -14.7523
            13  C1a C    20.3566  -14.8063
            14  O6a O    22.7349  -17.8865
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    8  12 1 #Down
            12    8  13 1 #Up
            13    9  14 2
///
ENTRY       D10387                      Drug
NAME        Danirixin (USAN/INN)
FORMULA     C19H21ClFN3O4S
EXACT_MASS  441.0925
MOL_WEIGHT  441.9041
EFFICACY    Anti-inflammatory, Chemokine (C-X-C motif) receptor 2 antagonist
COMMENT     Treatment of COPD
TARGET      CXCR2 (IL8RB, CD182) [HSA:3579] [KO:K05050]
DBLINKS     CAS: 954126-98-8
            PubChem: 172232480
ATOM        29
            1   C1x C    10.2200  -18.8300
            2   C1x C    10.2200  -20.2300
            3   C1x C    11.4324  -20.9300
            4   C1y C    12.6449  -20.2300
            5   C1x C    12.6449  -18.8300
            6   N1x N    11.4324  -18.1300
            7   S4a S    13.8760  -20.9410
            8   C8y C    15.0812  -20.2453
            9   C8y C    16.2635  -20.9281
            10  C8y C    17.4760  -20.2283
            11  C8x C    17.4762  -18.8283
            12  C8x C    16.2938  -18.1455
            13  C8y C    15.0813  -18.8453
            14  N1b N    18.7070  -20.9393
            15  C5a C    19.9107  -20.2446
            16  N1b N    21.0937  -20.9278
            17  O5a O    19.9113  -18.8303
            18  C8y C    22.2874  -20.2387
            19  C8x C    23.4754  -20.9249
            20  C8x C    24.6879  -20.2250
            21  C8x C    24.6882  -18.8250
            22  C8y C    23.5002  -18.1389
            23  C8y C    22.2877  -18.8387
            24  X   F    23.5003  -16.7301
            25  C1a C    21.0509  -18.1243
            26  O1a O    16.2634  -22.3298
            27  O3c O    13.1760  -22.1535
            28  O3c O    14.5760  -22.1535
            29  X   Cl   13.8389  -18.1278
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   22  24 1
            27   23  25 1
            28    9  26 1
            29    7  27 2
            30    7  28 2
            31   13  29 1
///
ENTRY       D10388                      Drug
NAME        Deferitazole (USAN)
FORMULA     C18H25NO7S
EXACT_MASS  399.1352
MOL_WEIGHT  399.4586
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
REMARK      Chemical structure group: DG01736
EFFICACY    Antidote (iron), Chelating agent
COMMENT     Teatment of transfusional iron overload
INTERACTION  
DBLINKS     CAS: 945635-15-4
            PubChem: 172232481
ATOM        27
            1   C8x C    17.8500  -17.8500
            2   C8x C    17.8500  -19.2500
            3   C8y C    19.0400  -19.9500
            4   C8y C    20.3000  -19.2500
            5   C8y C    20.3000  -17.8500
            6   C8x C    19.0400  -17.1500
            7   C2y C    21.4900  -17.1500
            8   S2x S    22.8703  -17.5711
            9   C1x C    23.6681  -16.4335
            10  C1z C    22.8501  -15.3213
            11  N2x N    21.4861  -15.7430
            12  C1a C    22.3659  -14.0341
            13  C6a C    24.1159  -14.6282
            14  O6a O    25.2463  -15.3565
            15  O6a O    24.1120  -13.2213
            16  O1a O    21.4900  -19.9500
            17  O2a O    19.0228  -21.3499
            18  C1b C    17.8149  -22.0276
            19  C1b C    16.5958  -21.3032
            20  O2a O    15.3802  -21.9846
            21  C1b C    14.1895  -21.2767
            22  C1b C    12.9825  -21.9533
            23  O2a O    11.7674  -21.2306
            24  C1b C    10.5493  -21.9130
            25  C1b C     9.3602  -21.2055
            26  O2a O     8.1520  -21.8823
            27  C1a C     6.9380  -21.1598
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   10  12 1 #Down
            14   10  13 1 #Up
            15   13  14 1
            16   13  15 2
            17    4  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
///
ENTRY       D10389                      Drug
NAME        Deferitazole Magnesium (USAN)
FORMULA     C18H24NO7S. MgHO
EXACT_MASS  439.1151
MOL_WEIGHT  439.763
CLASS       Vitamin and mineral
             DG01692  Chelator
              DG01691  Iron chelator
REMARK      Chemical structure group: DG01736
EFFICACY    Antidote (iron), Chelating agent
COMMENT     Treatment of transfusional iron overload
INTERACTION  
DBLINKS     CAS: 1173092-59-5
            PubChem: 172232482
ATOM        29
            1   Z   Mg   32.3101  -14.3682 #+
            2   O1a O    32.3318  -16.1734
            3   C8x C    22.7500  -16.9400
            4   C8x C    22.7500  -18.3400
            5   C8y C    23.9400  -19.0400
            6   C8y C    25.2000  -18.3400
            7   C8y C    25.2000  -16.9400
            8   C8x C    23.9400  -16.2400
            9   C2y C    26.3900  -16.2400
            10  S2x S    27.7900  -16.6600
            11  C1x C    28.5600  -15.5400
            12  C1z C    27.7900  -14.4200
            13  N2x N    26.3900  -14.8400
            14  C1a C    27.3000  -13.1600
            15  C6a C    29.0500  -13.7200
            16  O6a O    30.1700  -14.4200 #-
            17  O6a O    29.0500  -12.3200
            18  O1a O    26.3900  -19.0400
            19  O2a O    23.9400  -20.4400
            20  C1b C    22.7500  -21.1400
            21  C1b C    21.4900  -20.3700
            22  O2a O    20.3000  -21.0700
            23  C1b C    19.1100  -20.3700
            24  C1b C    17.9200  -21.0700
            25  O2a O    16.6600  -20.3000
            26  C1b C    15.4700  -21.0000
            27  C1b C    14.2800  -20.3000
            28  O2a O    13.0900  -21.0000
            29  C1a C    11.8300  -20.2300
BOND        29
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    9  13 2
            14   12  14 1 #Down
            15   12  15 1 #Up
            16   15  16 1
            17   15  17 2
            18    6  18 1
            19    5  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
///
ENTRY       D10390                      Drug
NAME        Pidilizumab (USAN)
FORMULA     C6424H9920N1704O2002S48
EXACT_MASS  144503.3409
MOL_WEIGHT  144592.8372
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer and infectious diseases
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 1036730-42-3
            PubChem: 172232483
///
ENTRY       D10391                      Drug
NAME        Telmapitant (USAN)
FORMULA     C24H23F6N3O3
EXACT_MASS  515.1644
MOL_WEIGHT  515.4481
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 552292-58-7
            PubChem: 172232484
ATOM        36
            1   C8x C    20.5367  -15.9050
            2   C8y C    20.5367  -14.5041
            3   C8x C    21.7274  -13.8036
            4   C8y C    22.9182  -14.5041
            5   C8x C    22.9182  -15.9050
            6   C8y C    21.7274  -16.6055
            7   C1d C    21.7274  -18.0064
            8   X   F    21.7274  -19.4074
            9   X   F    20.3265  -18.0064
            10  X   F    23.0583  -18.0064
            11  C1d C    24.1791  -13.8036
            12  X   F    25.3699  -13.1032
            13  X   F    23.4786  -12.6128
            14  X   F    24.8795  -15.0645
            15  C1c C    19.2758  -13.8036
            16  O2a O    18.0850  -14.5041
            17  C1b C    16.8942  -13.8036
            18  C1z C    15.6334  -14.5041
            19  C8y C    14.4426  -13.8036
            20  N1x N    16.8942  -15.2746
            21  C1x C    16.8942  -16.6755
            22  C1z C    15.7034  -17.3760
            23  C1x C    14.4426  -16.6055
            24  C1x C    14.4426  -15.2046
            25  C5x C    16.8242  -18.1465
            26  N1x N    16.4039  -19.4774
            27  C5x C    15.0030  -19.4774
            28  N1x N    14.5126  -18.1465
            29  O5x O    14.1624  -20.5982
            30  C8x C    13.1818  -14.5741
            31  C8x C    11.9910  -13.8737
            32  C8x C    11.9910  -12.4727
            33  C8x C    13.2518  -11.7723
            34  C8x C    14.4426  -12.4727
            35  C1a C    19.2758  -12.4727
            36  O5x O    18.1490  -17.6908
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   18  17 1 #Down
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   18  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   22  28 1 #Down
            31   27  29 2
            32   19  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   19  34 1
            38   15  35 1 #Down
            39   25  36 2
///
ENTRY       D10392                      Drug
NAME        Lifitegrast sodium (USAN)
FORMULA     C29H23Cl2N2O7S. Na
EXACT_MASS  636.0501
MOL_WEIGHT  637.4629
REMARK      ATC code: S01XA25
            Chemical structure group: DG01389
            Product (DG01389): D10374<US>
EFFICACY    Anti-inflammatory, Lymphocyte function-associated antigen-1 antagonist
COMMENT     Treatment of ocular inflammatory diseases (keratoconjuctivitis sicca)
TARGET      ITGAL (CD11A) [HSA:3683] [KO:K05718]
DBLINKS     CAS: 1119276-80-0
            PubChem: 172232485
ATOM        42
            1   C8y C    26.7531  -15.1271
            2   C8y C    26.7531  -13.7264
            3   C8x C    25.5626  -13.0261
            4   C8y C    24.3721  -13.7264
            5   C8x C    24.3721  -15.1271
            6   C8x C    25.5626  -15.8274
            7   C8x C    28.0837  -15.5473
            8   C8x C    28.9241  -14.4267
            9   O2x O    28.0837  -13.3062
            10  C5a C    23.1114  -13.0261
            11  N1y N    21.8509  -13.7264
            12  C1x C    20.6603  -13.0261
            13  C8y C    19.3998  -13.7264
            14  C8y C    19.3998  -15.1271
            15  C1x C    20.5903  -15.8274
            16  C1x C    21.8509  -15.1271
            17  C8x C    18.2093  -13.0261
            18  C8y C    17.0187  -13.7264
            19  C8y C    17.0187  -15.1271
            20  C8y C    18.2093  -15.8274
            21  C5a C    15.7582  -15.8274
            22  N1b N    14.5676  -15.1271
            23  C1c C    13.3770  -15.8274
            24  O5a O    23.1114  -11.6255
            25  X   Cl   18.2093  -17.2280
            26  X   Cl   15.7582  -13.0261
            27  O5a O    15.7582  -17.2280
            28  C1b C    12.1865  -15.1271
            29  C6a C    13.3770  -17.2280
            30  O6a O    14.5676  -17.9283 #-
            31  O6a O    12.1865  -17.9283
            32  C8y C    10.9960  -15.8274
            33  C8x C     9.8055  -15.1271
            34  C8x C     8.5449  -15.8274
            35  C8x C     8.5449  -17.2280
            36  C8y C     9.8055  -17.9283
            37  C8x C    10.9960  -17.2280
            38  S4a S     9.8055  -19.3289
            39  O3c O     8.4048  -19.3289
            40  O3c O    11.2061  -19.3289
            41  C1a C     9.8055  -20.7296
            42  Z   Na   14.2102  -20.5802 #+
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   13  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   14  20 2
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   10  24 2
            28   20  25 1
            29   18  26 1
            30   21  27 2
            31   23  28 1
            32   23  29 1 #Down
            33   29  30 1
            34   29  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   36  38 1
            43   38  39 2
            44   38  40 2
            45   38  41 1
///
ENTRY       D10393                      Drug
NAME        Deldeprevir (USAN);
            Neceprevir
FORMULA     C45H56F2N6O8S2
EXACT_MASS  910.3569
MOL_WEIGHT  911.0883
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01816
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of Hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1229626-28-1
            PubChem: 172232486
ATOM        63
            1   C1x C    19.8750  -11.6778
            2   C1x C    18.4612  -11.6778
            3   C1y C    17.7542  -12.8796
            4   C5x C    18.4612  -14.0814
            5   O5x O    19.8750  -14.0814
            6   C1y C    24.1874  -14.3642
            7   C2x C    24.6822  -12.8796
            8   C2x C    23.9753  -11.6778
            9   N1y N    17.7542  -15.2832
            10  C1y C    18.4612  -16.4850
            11  C5x C    19.8750  -16.4850
            12  N1x N    20.7941  -15.2832
            13  C1x C    16.4110  -15.5660
            14  C1y C    16.2696  -16.9091
            15  C1x C    17.5422  -17.4747
            16  O5x O    20.5113  -17.6161
            17  C1z C    23.1270  -15.2832
            18  C1x C    24.3994  -15.7074
            19  C5a C    23.1270  -16.6971
            20  O5a O    21.9252  -17.3333
            21  N1b N    24.3287  -17.3333
            22  S4a S    25.5305  -16.6971
            23  O3c O    26.5909  -17.3333
            24  O3c O    25.5305  -15.2832
            25  C1y C    26.6616  -15.9901
            26  C1x C    28.0755  -15.8487
            27  C1x C    27.2272  -14.7176
            28  O2a O    15.0678  -17.6161
            29  C8y C    15.0678  -19.0300
            30  C8y C    14.0074  -19.6662
            31  C8y C    14.0074  -21.0801
            32  N5x N    15.0678  -21.7870
            33  C8y C    16.2696  -21.0801
            34  C8x C    16.2696  -19.6662
            35  C8x C    12.7349  -19.0300
            36  C8x C    11.5331  -19.6662
            37  C8y C    11.5331  -21.0801
            38  C8y C    12.7349  -21.7870
            39  C1a C    12.7349  -23.1302
            40  O2a O    10.3313  -21.7870
            41  C1a C     9.2002  -21.0801
            42  C8y C    17.4715  -21.7870
            43  C8x C    17.9663  -23.0595
            44  S2x S    19.3802  -23.0595
            45  C8y C    19.8043  -21.7870
            46  N5x N    18.6026  -20.9387
            47  C1a C    22.0665  -21.7870
            48  C1c C    20.8648  -21.0801
            49  C1a C    20.8648  -19.6662
            50  C1b C    16.3403  -12.8796
            51  C5a C    15.6333  -11.6552
            52  N1y N    14.2196  -11.6552
            53  O5a O    16.3306  -10.4478
            54  C1x C    13.5223  -10.4477
            55  C1z C    12.1084  -10.4479
            56  C1x C    11.4017  -11.6725
            57  C1x C    12.0989  -12.8798
            58  C1x C    13.5128  -12.8797
            59  X   F    12.8006   -9.2487
            60  C1x C    22.5614  -11.6893
            61  C1x C    21.8395  -10.4621
            62  C1x C    20.5820  -10.4534
            63  X   F    10.7084  -10.4479
BOND        70
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     6   7 1 #Down
            6     7   8 2
            7     4   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   11  16 2
            16    6  17 1
            17   17  18 1
            18   18   6 1
            19   17  12 1 #Up
            20   17  19 1 #Down
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
            27   26  27 1
            28   27  25 1
            29   25  26 1
            30   14  28 1 #Up
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   31  38 1
            43   38  39 1
            44   37  40 1
            45   40  41 1
            46   33  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 1
            50   45  46 2
            51   42  46 1
            52   47  48 1
            53   48  45 1
            54   48  49 1
            55    3  50 1 #Up
            56   50  51 1
            57   51  52 1
            58   51  53 2
            59   52  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   52  58 1
            65   55  59 1
            66    8  60 1
            67   60  61 1
            68    1  62 1
            69   62  61 1
            70   55  63 1
///
ENTRY       D10394                      Drug
NAME        Deldeprevir sodium (USAN);
            Neceprevir sodium
FORMULA     C45H55F2N6O8S2. Na
EXACT_MASS  932.3389
MOL_WEIGHT  933.0702
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01816
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1298053-61-8
            PubChem: 172232487
ATOM        64
            1   C1x C    16.4845  -11.7370
            2   C1x C    15.0871  -11.7370
            3   C1y C    14.3884  -12.9247
            4   C5x C    15.0871  -14.1125
            5   O5x O    16.4845  -14.1125
            6   C1y C    20.8163  -14.3920
            7   C2x C    21.3054  -12.9247
            8   C2x C    20.6067  -11.7370
            9   N1y N    14.3884  -15.3003
            10  C1y C    15.0871  -16.5579
            11  C5x C    16.4845  -16.5579
            12  N1x N    17.3928  -15.3003
            13  C1x C    12.9910  -15.5797
            14  C1y C    12.8513  -16.9771
            15  C1x C    14.1788  -17.5360
            16  O5x O    17.1133  -17.6758
            17  C1z C    19.6984  -15.3003
            18  C1x C    21.0259  -15.7195
            19  C5a C    19.6984  -16.7675
            20  O5a O    18.5106  -17.3963
            21  N1b N    20.9560  -17.3963 #-
            22  S4a S    22.1438  -16.7675
            23  O3c O    23.1918  -17.3963
            24  O3c O    22.1438  -15.3003
            25  C1y C    23.2617  -15.9989
            26  C1x C    24.6591  -15.8592
            27  C1x C    23.8206  -14.7413
            28  O2a O    11.6635  -17.6758
            29  C8y C    11.6635  -19.0731
            30  C8y C    10.6155  -19.7020
            31  C8y C    10.6155  -21.0993
            32  N5x N    11.6635  -21.7980
            33  C8y C    12.8513  -21.0993
            34  C8x C    12.8513  -19.7020
            35  C8x C     9.3579  -19.0731
            36  C8x C     8.1701  -19.7020
            37  C8y C     8.1701  -21.0993
            38  C8y C     9.3579  -21.7980
            39  C1a C     9.3579  -23.1255
            40  O2a O     6.9824  -21.7980
            41  C1a C     5.7946  -21.0993
            42  C8y C    14.1089  -21.7980
            43  C8x C    14.5980  -23.0556
            44  S2x S    15.9954  -23.0556
            45  C8y C    16.4146  -21.7980
            46  N5x N    15.2268  -20.9596
            47  C1a C    18.6504  -21.7980
            48  C1c C    17.4626  -21.0993
            49  C1a C    17.4626  -19.7020
            50  C1b C    12.9212  -12.9247
            51  C5a C    12.2225  -11.7370
            52  N1y N    10.8251  -11.7370
            53  O5a O    12.9212  -10.4793
            54  C1x C    10.1264  -10.4793
            55  C1z C     8.7291  -10.4793
            56  C1x C     8.0304  -11.7370
            57  C1x C     8.7291  -12.9247
            58  C1x C    10.1264  -12.9247
            59  X   F     9.4278   -9.2916
            60  C1x C    19.1395  -11.7370
            61  C1x C    18.4408  -10.4793
            62  C1x C    17.1831  -10.4793
            63  X   F     7.3291  -10.4793
            64  Z   Na   22.3300  -20.5100 #+
BOND        70
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     6   7 1 #Down
            6     7   8 2
            7     4   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   10  15 1
            15   11  16 2
            16    6  17 1
            17   17  18 1
            18   18   6 1
            19   17  12 1 #Up
            20   17  19 1 #Down
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
            27   26  27 1
            28   27  25 1
            29   25  26 1
            30   14  28 1 #Up
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   30  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   31  38 1
            43   38  39 1
            44   37  40 1
            45   40  41 1
            46   33  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 1
            50   45  46 2
            51   42  46 1
            52   47  48 1
            53   48  45 1
            54   48  49 1
            55    3  50 1 #Up
            56   50  51 1
            57   51  52 1
            58   51  53 2
            59   52  54 1
            60   54  55 1
            61   55  56 1
            62   56  57 1
            63   57  58 1
            64   52  58 1
            65   55  59 1
            66    8  60 1
            67   60  61 1
            68    1  62 1
            69   62  61 1
            70   55  63 1
///
ENTRY       D10395                      Drug
NAME        Nesvacumab (USAN)
FORMULA     C6440H9966N1722O2008S38
EXACT_MASS  144770.005
MOL_WEIGHT  144858.8406
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYDIHWVRQA TGKGLEWVSA IGPAGDTYYP
            GSVKGRFTIS RENAKNSLYL QMNSLRAGDT AVYYCARGLI TFGGLIAPFD YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS STYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ HYDNSQTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'95, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L89, L134-L194, L'23-L'89, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Angiogenesis inhibitor
COMMENT     Monoclonal antibody
TARGET      ANGPT2 [HSA:285] [KO:K05466]
DBLINKS     CAS: 1296818-77-3
            PubChem: 172232488
///
ENTRY       D10396                      Drug
NAME        Nintedanib esylate (USAN);
            Nintedanib ethanesulfonate (JAN);
            Ofev (TN)
FORMULA     C31H33N5O4. C2H6O3S
EXACT_MASS  649.257
MOL_WEIGHT  649.7571
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 3999
            ATC code: L01EX09
            Chemical structure group: DG01374
            Product (DG01374): D10396<JP/US>
EFFICACY    Antifibrosis, Tyrosine kinase inhibitor
  DISEASE   Idiopathic pulmonary fibrosis [DS:H01299]
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR2 (CD332) [HSA:2263] [KO:K05093]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
METABOLISM  Enzyme: UGT [KO:K00699]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 656247-18-6
            PubChem: 172232489
            ChEBI: 85170
ATOM        46
            1   S4a S    30.0803  -11.0132
            2   O1d O    30.0803   -9.6159
            3   O1d O    30.0803  -12.4804
            4   C1b C    28.6830  -11.0132
            5   O1d O    31.4776  -11.0132
            6   C1a C    27.9843   -9.8031
            7   C5a C    19.1800  -10.4300
            8   N1c N    17.9900   -9.7300
            9   C8y C    16.8000  -10.4300
            10  C8x C    15.5400   -9.7300
            11  C8y C    14.3500  -10.4300
            12  C8x C    14.3500  -11.8300
            13  C8x C    15.5400  -12.5300
            14  C8x C    16.8000  -11.8300
            15  N1b N    13.1600   -9.8000
            16  O5a O    19.1800  -11.8300
            17  N1y N    21.4200  -10.2200
            18  C1x C    21.4200  -11.6200
            19  C1x C    22.6100  -12.3200
            20  N1y N    23.8000  -11.6200
            21  C1x C    23.8000  -10.2200
            22  C1x C    22.6100   -9.5200
            23  C1a C    25.0600  -12.3200
            24  C1b C    20.1600   -9.5900
            25  C1a C    17.9900   -8.4000
            26  C2c C    12.0400  -10.5700
            27  C2y C    10.7800   -9.9400
            28  C8y C    12.0400  -11.9700
            29  C8x C    10.8500  -12.6700
            30  C8x C    10.8500  -14.0700
            31  C8x C    12.0400  -14.7700
            32  C8x C    13.3000  -14.0700
            33  C8x C    13.3000  -12.6700
            34  C5x C    10.5700   -8.5400
            35  N1x N     9.1700   -8.2600
            36  C8y C     8.4700   -9.5200
            37  C8y C     9.4500  -10.5700
            38  O5x O    11.5500   -7.5600
            39  C8x C     7.1400   -9.8700
            40  C8y C     6.7200  -11.2000
            41  C8x C     7.7000  -12.2500
            42  C8x C     9.1000  -11.9000
            43  O7a O     4.3400  -11.2000
            44  C7a C     5.5300  -11.9000
            45  O6a O     5.5300  -13.3000
            46  C1a C     3.1500  -11.9000
BOND        49
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12   11  15 1
            13    7  16 2
            14    7   8 1
            15    8   9 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  17 1
            22   20  23 1
            23   17  24 1
            24    7  24 1
            25    8  25 1
            26   15  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   28  33 1
            35   27  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   27  37 1
            40   34  38 2
            41   36  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   37  42 2
            46   43  44 1
            47   44  40 1
            48   44  45 2
            49   43  46 1
///
ENTRY       D10397                      Drug
NAME        Rabusertib (USAN/INN)
FORMULA     C18H22BrN5O3
EXACT_MASS  435.0906
MOL_WEIGHT  436.303
EFFICACY    Antineoplastic, Checkpoint kinase (serine/threonine-protein kinase) inhibitor
TARGET      CHEK1 [HSA:1111] [KO:K02216]
DBLINKS     CAS: 911222-45-2
            PubChem: 172232490
ATOM        27
            1   C8y C    13.7871  -13.3603
            2   C8y C    13.7871  -14.7594
            3   C8x C    14.9988  -15.4589
            4   C8y C    16.2105  -14.7594
            5   C8y C    16.2105  -13.3603
            6   C8x C    14.9988  -12.6607
            7   O2a O    17.4221  -15.4589
            8   O5a O    18.6337  -14.7594
            9   C5a C    18.6337  -13.3603
            10  N1b N    17.4221  -12.6607
            11  N5x N    21.0571  -14.7594
            12  C8y C    21.0571  -13.3603
            13  N1b N    19.8455  -12.6607
            14  C8x C    22.2687  -15.4589
            15  C8y C    23.4804  -14.7594
            16  N5x N    23.4804  -13.3603
            17  C8x C    22.2687  -12.6607
            18  C1b C    17.4221  -16.8580
            19  C1y C    18.6358  -17.5588
            20  O2x O    18.6357  -18.9565
            21  C1x C    19.8475  -19.6561
            22  C1x C    21.0591  -18.9566
            23  N1x N    21.0591  -17.5588
            24  C1x C    19.8475  -16.8592
            25  X   Br   12.5755  -12.6607
            26  C1a C    12.5755  -15.4589
            27  C1a C    24.7147  -15.4723
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10    5  10 1
            11   11  12 1
            12   12  13 1
            13    9  13 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   12  17 2
            19    7  18 1
            20   19  18 1 #Down
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27    1  25 1
            28    2  26 1
            29   15  27 1
///
ENTRY       D10398                      Drug
NAME        Radium Ra 223 dichloride (USAN);
            Xofigo (TN)
FORMULA     RaCl2
EXACT_MASS  292.9562
MOL_WEIGHT  296.906
REMARK      Therapeutic category: 4291
            ATC code: V10XX03
            Product: D10398<JP/US>
EFFICACY    Antineoplastic, Radioactive agent
  DISEASE   Prostate cancer, castration-resistant [DS:H00024]
TARGET      DNA
DBLINKS     CAS: 444811-40-9
            PubChem: 172232491
            ChEBI: 74895
ATOM        3
            1   Z   Ra   13.7900  -12.6700
            2   X   Cl   15.2824  -13.6500
            3   X   Cl   12.2976  -13.6500
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       D10399                      Drug
NAME        Rebastinib Tosylate (USAN)
FORMULA     C30H28FN7O3. C7H8O3S
EXACT_MASS  725.2432
MOL_WEIGHT  725.7884
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01368
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
            BCR-ABL [HSA:25] [KO:K06619]
INTERACTION  
DBLINKS     CAS: 1033893-29-6
            PubChem: 172232492
ATOM        52
            1   N5x N    12.4935  -13.7495
            2   C8y C    12.4935  -12.3537
            3   C8x C    13.6799  -11.6558
            4   C8y C    14.9362  -12.3537
            5   C8x C    14.9362  -13.7495
            6   C8x C    13.6799  -14.4475
            7   O2a O    16.1226  -11.6558
            8   C8y C    17.3091  -12.3537
            9   C8x C    17.3091  -13.7495
            10  C8x C    18.5652  -11.6558
            11  C8y C    19.7518  -12.3537
            12  C8y C    19.7518  -13.7495
            13  C8x C    18.5652  -14.4475
            14  X   F    20.9382  -11.6558
            15  O5a O    22.1944  -12.3537
            16  C5a C    22.1944  -13.7495
            17  N1b N    20.9382  -14.4475
            18  N1b N    23.3809  -14.4475
            19  C8y C    24.6371  -13.7495
            20  N4y N    25.8235  -14.4475
            21  N5x N    26.8005  -13.4704
            22  C8y C    26.1026  -12.2840
            23  C8x C    24.7767  -12.4934
            24  C8y C    25.8933  -15.8433
            25  C8x C    24.6371  -16.5412
            26  C8x C    24.6371  -17.9370
            27  C8y C    25.8235  -18.6349
            28  C8y C    27.0797  -17.9370
            29  C8x C    27.0797  -16.5412
            30  N5x N    25.8235  -20.0307
            31  C8x C    27.0797  -20.7286
            32  C8x C    28.3359  -20.0307
            33  C8x C    28.2662  -18.6349
            34  C1d C    26.6610  -10.9579
            35  C5a C    11.2372  -11.6558
            36  N1b N    10.0508  -12.3537
            37  C1a C     8.8644  -11.6558
            38  O5a O    11.2372  -10.2600
            39  C1a C    27.8734  -11.6579
            40  C1a C    25.4486  -10.2579
            41  C1a C    27.3610   -9.7455
            42  C8x C    30.6301  -16.5332
            43  C8x C    30.6301  -17.9290
            44  C8y C    31.8388  -18.6269
            45  C8x C    33.0476  -17.9290
            46  C8x C    33.0476  -16.5332
            47  C8y C    31.8388  -15.8353
            48  S4a S    31.8388  -14.4397
            49  C1a C    31.8388  -20.0226
            50  O1d O    33.3082  -14.4498
            51  O1d O    30.2568  -14.4254
            52  O1d O    31.8504  -13.0368
BOND        56
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   15  16 2
            17   16  17 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 2
            26   20  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   22  34 1
            39    2  35 1
            40   35  36 1
            41   36  37 1
            42   35  38 2
            43   34  39 1
            44   34  40 1
            45   34  41 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   42  47 1
            52   47  48 1
            53   44  49 1
            54   48  50 2
            55   48  51 2
            56   48  52 1
///
ENTRY       D10400                      Drug
NAME        Tildrakizumab (USAN);
            Tildrakizumab (genetical recombination) (JAN);
            Tildrakizumab-asmn;
            Ilumya (TN)
FORMULA     C6426H9918N1698O2000S46
EXACT_MASS  144345.3728
MOL_WEIGHT  144434.6737
SEQUENCE
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC17
            Product: D10400<JP/US>
EFFICACY    Antipsoriatic, Immunosuppressant, Anti-IL-23 antibody
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     Monoclonal antibody
            Treatment of immunologically mediated inflammatory disorders
TARGET      IL23A [HSA:51561] [KO:K05426]
INTERACTION  
DBLINKS     CAS: 1326244-10-3
            PubChem: 172232493
///
ENTRY       D10401                      Drug
NAME        Trenonacog alfa (USAN/INN)
FORMULA     C2580H3960N594O1045S25
EXACT_MASS  60782.8006
MOL_WEIGHT  60820.0262
SEQUENCE    YNSGKLEEFV QGNLERECME EKCSFEEARE VFENTERTTE FWKQYVDGDQ CESNPCLNGG
            SCKDDINSYE CWCPFGFEGK NCELDVTCNI KNGRCEQFCK NSADNKVVCS CTEGYRLAEN
            QKSCEPAVPF PCGRVSVSQT SKLTRAETVF PDVDYVNSTE AETILDNITQ STQSFNDFTR
            VVGGEDAKPG QFPWQVVLNG KVDAFCGGSI VNEKWIVTAA HCVETGVKIT VVAGEHNIEE
            TEHTEQKRNV IRIIPHHNYN AAINKYNHDI ALLELDEPLV LNSYVTPICI ADKEYTNIFL
            KFGSGYVSGW GRVFHKGRSA LVLQYLRVPL VDRATCLRST KFTIYNNMFC AGFHEGGRDS
            CQGDSGGPHV TEVEGTSFLT GIISWGEECA MKGKYGIYTK VSRYVNWIKE KTKLT
            (Disulfide bridge: 18-23, 51-62, 56-71, 73-82, 88-99, 95-109, 111-124, 132-289, 206-222, 336-350, 361-389; Modified residue: 7-8-15-17-20-21-26-27-30-33-36-40 4-carboxyGlu; Glycosylation site: Asn-157, Asn-167)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Prophylactic (hepatitis B)
COMMENT     blood-coagulation factor IX (148-Thr) (synthetic human isoform IB1001)
            Treatment of hemophilia B
INTERACTION  
DBLINKS     CAS: 1232401-60-3
            PubChem: 172232494
///
ENTRY       D10402                      Drug
NAME        Fluralaner (USAN/INN)
FORMULA     C22H17Cl2F6N3O3
EXACT_MASS  555.0551
MOL_WEIGHT  556.2851
EFFICACY    Ectoparasiticide (veterinary)
COMMENT     Treatment of animal flea and tick infestations
DBLINKS     CAS: 864731-61-3
            PubChem: 172232495
ATOM        36
            1   C1b C    26.3747  -17.4007
            2   C1d C    27.5599  -18.0978
            3   N1b N    25.1894  -18.0978
            4   C5a C    24.0042  -17.4007
            5   C1b C    22.8190  -18.0978
            6   N1b N    21.6337  -17.4007
            7   C5a C    20.4485  -18.0978
            8   C8y C    19.2632  -17.4007
            9   O5a O    20.4485  -19.4922
            10  O5a O    24.0042  -16.0062
            11  X   F    28.7452  -18.7950
            12  C8y C    19.2632  -16.0062
            13  C8x C    18.0083  -15.3090
            14  C8y C    16.8231  -16.0062
            15  C8x C    16.8231  -17.4007
            16  C8x C    18.0083  -18.0978
            17  C2y C    15.6378  -15.3090
            18  O2x O    13.8252  -13.9148
            19  C1z C    13.4068  -15.3090
            20  C1x C    14.5224  -16.1457
            21  N2x N    15.2195  -13.9148
            22  C8y C     9.7117  -16.0062
            23  C8x C     9.7117  -17.4007
            24  C8y C    10.8970  -18.0978
            25  C8x C    12.2216  -17.4007
            26  C8y C    12.2216  -16.0062
            27  C8x C    10.8970  -15.3090
            28  X   Cl    8.5265  -15.3090
            29  C1d C    12.3610  -14.2634
            30  X   F    10.9667  -14.2631
            31  X   F    12.3610  -12.8689
            32  X   F    11.3850  -13.2872
            33  X   F    28.2570  -16.8429
            34  X   F    26.8627  -19.2830
            35  X   Cl   10.9340  -19.4918
            36  C1a C    20.4651  -15.2991
BOND        38
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     4  10 2
            10    2  11 1
            11    8  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16    8  16 1
            17   14  17 1
            18   18  19 1
            19   19  20 1
            20   20  17 1
            21   18  21 1
            22   21  17 2
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   19  26 1
            30   22  28 1
            31   19  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35    2  33 1
            36    2  34 1
            37   24  35 1
            38   12  36 1
///
ENTRY       D10403                      Drug
NAME        Eluxadoline (USAN);
            Viberzi (TN)
FORMULA     C32H35N5O5
EXACT_MASS  569.2638
MOL_WEIGHT  569.6508
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
            Analgesic
             DG01586  Opioid receptor antagonist
REMARK      ATC code: A07DA06
            Product: D10403<US>
EFFICACY    Antidiarrheal, Opioid receptor agonist/antagonist
  DISEASE   Irritable bowel syndrome, with diarrhea [DS:H01615]
COMMENT     Treatment of diarrhea - predominant irritable bowel syndrome (IBS-d)
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
            OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 864821-90-9
            PubChem: 172232496
            ChEBI: 85980
ATOM        42
            1   C8x C    11.5500  -19.4600
            2   C8y C    11.5500  -20.8600
            3   C8x C    12.7624  -21.5600
            4   C8y C    13.9749  -20.8600
            5   C8y C    13.9749  -19.4600
            6   C8y C    12.7624  -18.7600
            7   C5a C    10.3376  -21.5600
            8   N1a N     9.1421  -20.8696
            9   O5a O    10.3375  -22.9598
            10  C1a C    12.7624  -17.3602
            11  C1b C    15.2060  -18.7490
            12  C1c C    16.4112  -19.4447
            13  C1a C    15.2060  -21.5710
            14  C5a C    17.5935  -18.7619
            15  N1c N    18.7875  -19.4512
            16  C1b C    18.7877  -20.8597
            17  C8y C    19.9794  -21.5478
            18  C8x C    19.9796  -22.9597
            19  C8x C    21.1922  -23.6595
            20  C8y C    22.4045  -22.9593
            21  C8y C    22.4043  -21.5474
            22  C8x C    21.1917  -20.8476
            23  C6a C    23.6079  -20.8523
            24  O2a O    23.6140  -23.6573
            25  O6a O    24.8102  -21.5464
            26  O6a O    23.6077  -19.4601
            27  C1a C    24.8071  -22.9681
            28  O5a O    17.5935  -17.3602
            29  N1a N    16.4116  -20.8596
            30  C1c C    19.9754  -18.7651
            31  C1a C    21.1666  -19.4528
            32  C8y C    19.9753  -17.3602
            33  N4x N    21.0912  -16.5491
            34  C8x C    20.6647  -15.2371
            35  C8y C    19.2851  -15.2374
            36  N5x N    18.8590  -16.5495
            37  C8y C    18.4851  -14.1362
            38  C8x C    19.0524  -12.8624
            39  C8x C    18.2296  -11.7297
            40  C8x C    16.8372  -11.8759
            41  C8x C    16.2700  -13.1497
            42  C8x C    17.0928  -14.2824
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    6  10 1
            11    5  11 1
            12   11  12 1
            13    4  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   21  23 1
            25   20  24 1
            26   23  25 1
            27   23  26 2
            28   24  27 1
            29   14  28 2
            30   12  29 1 #Up
            31   15  30 1
            32   30  31 1 #Down
            33   30  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   32  36 2
            39   35  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
///
ENTRY       D10404                      Drug
NAME        Eldelumab (USAN)
FORMULA     C6502H10024N1736O2026S48
EXACT_MASS  146376.131
MOL_WEIGHT  146466.6976
SEQUENCE    (Heavy chain)
            QMQLVESGGG VVQPGRSLRL SCTASGFTFS NNGMHWVRQA PGKGLEWVAV IWFDGMNKFY
            VDSVKGRFTI SRDNSKNTLY LEMNSLRAED TAIYYCAREG DGSGIYYYYG MDVWGQGTTV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCDKT HTCPPCPAPE
            LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTLPP
            SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPG
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPIFTF GPGTKVDIKR TVAAPSVFIF
            PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN SQESVTEQDS KDSTYSLSST
            LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGEC
            (Disulfide bridge: H22-H96, H151-H207, H227-L216, H233-H'233, H236-H'236, H268-H328, H374-H432, H'22-H'96, H'151-H'207, H'227-L'216, H'268-H'328, H'374-H'432, L23-L89, L136-L196, L'23-L'89, L'136-L'196; Modified residue: H1, H'1 Q=pyroglutamic acid [CPD:C01879]; Glycosylation site: H304, H'304)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-CXCL10 antibody
COMMENT     Monoclonal antibody
            Treatment of Crohn's disease, ulcerative colitis, and other autoimmune diseases
TARGET      CXCL10 [HSA:3627] [KO:K12671]
DBLINKS     CAS: 946414-98-8
            PubChem: 172232497
///
ENTRY       D10405                      Drug
NAME        Cobimetinib (USAN/INN)
FORMULA     C21H21F3IN3O2
EXACT_MASS  531.0631
MOL_WEIGHT  531.31
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      ATC code: L01EE02
            Chemical structure group: DG01825
            Product (DG01825): D10615<US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
INTERACTION  
DBLINKS     CAS: 934660-93-2
            PubChem: 172232498
            ChEBI: 90851
            PDB-CCD: EUI
ATOM        30
            1   C8x C    14.1897  -13.3942
            2   C8y C    14.1897  -14.7916
            3   C8y C    15.3999  -15.4903
            4   C8y C    16.6102  -14.7916
            5   C8y C    16.6102  -13.3942
            6   C8x C    15.3999  -12.6955
            7   C5a C    17.8390  -12.6845
            8   N1y N    19.0420  -13.3789
            9   O5a O    17.8387  -11.2982
            10  X   F    15.3999  -16.8875
            11  X   F    12.9796  -15.4903
            12  N1b N    17.8390  -15.5013
            13  C8y C    17.8390  -16.8987
            14  C8x C    16.6217  -17.6016
            15  C8x C    16.6218  -18.9990
            16  C8y C    17.8321  -19.6976
            17  C8x C    19.0494  -18.9947
            18  C8y C    19.0493  -17.5973
            19  X   F    20.2877  -16.8820
            20  X   I    17.8321  -21.0800
            21  C1x C    19.4055  -14.7347
            22  C1z C    20.7613  -14.3712
            23  C1x C    20.3978  -13.0154
            24  C1y C    21.9694  -15.0684
            25  N1x N    21.9697  -16.4683
            26  C1x C    23.1800  -17.1667
            27  C1x C    24.3901  -16.4678
            28  C1x C    24.3898  -15.0679
            29  C1x C    23.1794  -14.3694
            30  O1a O    20.7613  -15.7686
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    3  10 1
            11    2  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   18  19 1
            21   16  20 1
            22    8  21 1
            23   21  22 1
            24   22  23 1
            25    8  23 1
            26   24  22 1 #Down
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   22  30 1
///
ENTRY       D10406                      Drug
NAME        Dianexin (USAN)
FORMULA     C3240H5183N863O1029P2S17
EXACT_MASS  73252.4499
MOL_WEIGHT  73297.0382
SEQUENCE    MAQVLRGTVT DFPGFDERAD AETLRKAMKG LGTDEESILT LLTSRSNAQR QEISAAFKTL
            FGRDLLDDLK SELTGKFEKL IVALMKPSRL YDAYELKHAL KGAGTNEKVL TEIIASRTPE
            ELRAIKQVYE EEYGSSLEDD VVGDTSGYYQ RMLVVLLQAN RDPDAGIDEA QVEQDAQALF
            QAGELKWGTD EEKFITIFGT RSVSHLRKVF DKYMTISGFQ IEETIDRETS GNLEQLLLAV
            VKSIRSIPAY LAETLYYAMK GAGTDDHTLI RVMVSRSEID LFNIRKEFRK NFATSLYSMI
            KGDTSGDYKK ALLLLCGEDD GSLEVLFQGP SGKLAQVLRG TVTDFPGFDE RADAETLRKA
            MKGLGTDEES ILTLLTSRSN AQRQEISAAF KTLFGRDLLD DLKSELTGKF EKLIVALMKP
            SRLYDAYELK HALKGAGTNE KVLTEIIASR TPEELRAIKQ VYEEEYGSSL EDDVVGDTSG
            YYQRMLVVLL QANRDPDAGI DEAQVEQDAQ ALFQAGELKW GTDEEKFITI FGTRSVSHLR
            KVFDKYMTIS GFQIEETIDR ETSGNLEQLL LAVVKSIRSI PAYLAETLYY AMKGAGTDDH
            TLIRVMVSRS EIDLFNIRKE FRKNFATSLY SMIKGDTSGD YKKALLLLCG EDD
            (modified residues: 70K, 76K, 79K, 97K, 101K, 403K, 409K, 412K, 430K = N6-Acetyl-L-lysine [CPD:C02727]; 94Y, 427Y = Phosphotyrosine [CPD:C06501])
  TYPE      Peptide
EFFICACY    Microvascular occlusion suppressor
COMMENT     Prevention of ischemia reperfusion injury
DBLINKS     CAS: 1352413-49-0
            PubChem: 172232499
///
ENTRY       D10407                      Drug
NAME        Vatiquinone (JAN/USAN)
FORMULA     C29H44O3
EXACT_MASS  440.329
MOL_WEIGHT  440.6579
EFFICACY    Methabolic disease therapeutic agent
COMMENT     Treatment of inherited mitochondrial respiratory chain diseases
DBLINKS     CAS: 1213269-98-7
            PubChem: 172232500
ATOM        32
            1   C2y C     8.3312  -15.4727
            2   C2y C     8.3312  -16.8729
            3   C5x C     9.5438  -17.5730
            4   C2y C    10.7564  -16.8729
            5   C2y C    10.7564  -15.4727
            6   C5x C     9.5438  -14.7726
            7   O5x O     9.5438  -13.3725
            8   O5x O     9.5438  -18.9730
            9   C1a C     7.1186  -14.7726
            10  C1a C     7.1186  -17.5730
            11  C1a C    11.9877  -17.5840
            12  C1b C    11.9941  -14.7726
            13  C1b C    13.2068  -15.4727
            14  C1d C    14.4194  -14.7726
            15  C1b C    15.6320  -15.4727
            16  C1b C    16.8446  -14.7726
            17  C2b C    18.0572  -15.4727
            18  C2c C    19.2698  -14.7726
            19  C1b C    20.4825  -15.4727
            20  C1b C    21.6951  -14.7726
            21  C2b C    22.9077  -15.4727
            22  C2c C    24.1203  -14.7726
            23  C1b C    25.3329  -15.4727
            24  C1b C    26.5456  -14.7726
            25  C2b C    27.7582  -15.4727
            26  O1a O    13.2088  -14.0736
            27  C1a C    15.6341  -14.0712
            28  C1a C    19.2698  -13.3724
            29  C1a C    24.1203  -13.3727
            30  C2c C    28.9449  -14.7871
            31  C1a C    30.1284  -15.4701
            32  C1a C    28.9449  -13.3726
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     1   9 1
            10    2  10 1
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   14  26 1 #Down
            27   14  27 1 #Up
            28   18  28 1
            29   22  29 1
            30   25  30 2
            31   30  31 1
            32   30  32 1
///
ENTRY       D10408                      Drug
NAME        Vedroprevir (USAN)
FORMULA     C45H60ClN7O9S
EXACT_MASS  909.3862
MOL_WEIGHT  910.5174
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1098189-15-1
            PubChem: 172232501
ATOM        63
            1   C1y C    35.2115  -22.0510
            2   C1x C    36.4016  -22.5410
            3   C1y C    37.3116  -21.5610
            4   N1y N    36.6116  -20.3709
            5   C1x C    35.3515  -20.6509
            6   C5a C    38.7117  -21.5610
            7   N1b N    39.4817  -20.4409
            8   O5a O    39.5517  -22.6810
            9   C1y C    42.7018  -19.4609
            10  C1z C    41.7918  -20.4409
            11  C1x C    42.9818  -20.7909
            12  C6a C    41.7918  -21.8410
            13  O6a O    40.7417  -22.5410
            14  O6a O    42.9818  -22.4710
            15  C8y C    32.4814  -24.6411
            16  C8y C    32.4814  -26.0411
            17  C8y C    33.6015  -24.0811
            18  C8x C    34.7915  -24.7111
            19  C8y C    34.7915  -26.1111
            20  N5x N    33.6015  -26.7411
            21  C8y C    35.9816  -26.8111
            22  O2a O    33.6015  -22.6810
            23  N5x N    37.1016  -26.0411
            24  C8x C    36.4016  -28.1412
            25  S2x S    37.8016  -28.1412
            26  C8y C    38.2216  -26.8812
            27  C1c C    40.7417  -26.8812
            28  N1b N    39.5517  -26.1811
            29  C1a C    41.9318  -26.1811
            30  C1a C    40.7417  -28.2112
            31  C8x C    31.2214  -23.9410
            32  C8x C    30.0314  -24.6411
            33  C8y C    30.0314  -26.0411
            34  C8y C    31.2214  -26.7411
            35  O2a O    28.8413  -26.7411
            36  C1b C    27.5813  -26.0411
            37  X   Cl   31.2214  -28.1412
            38  C1b C    26.3212  -26.7411
            39  N1y N    25.1312  -26.1111
            40  C1x C    25.1312  -24.7111
            41  C1x C    23.8711  -24.0110
            42  O2x O    22.6811  -24.7811
            43  C1x C    22.6811  -26.1111
            44  C1x C    23.8711  -26.8111
            45  C1b C    43.0518  -18.1308
            46  C1a C    44.4519  -18.1308
            47  C5a C    37.1699  -19.0870
            48  O5a O    38.5700  -19.0870
            49  C1c C    36.4137  -17.9337
            50  N1b N    35.0136  -17.9337
            51  C1d C    37.0816  -16.6970
            52  C1a C    38.4997  -16.7264
            53  C1a C    36.3679  -15.5384
            54  C1a C    37.7816  -15.4845
            55  C7a C    34.3050  -16.7064
            56  O7a O    32.9017  -16.7062
            57  O6a O    34.9937  -15.5138
            58  C1y C    32.1907  -17.9370
            59  C1x C    30.8014  -17.9259
            60  C1y C    30.3633  -19.2426
            61  C1y C    31.4801  -20.0662
            62  C1x C    32.6084  -19.2585
            63  C1x C    30.1277  -20.6262
BOND        70
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     6   8 2
            8     9  10 1
            9    10  11 1
            10   11   9 1
            11   10  12 1 #Down
            12   12  13 2
            13   12  14 1
            14   10   7 1
            15   15  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   16  20 1
            21   19  21 1
            22   17  22 1
            23    1  22 1 #Up
            24    3   6 1 #Down
            25   21  23 1
            26   21  24 2
            27   24  25 1
            28   25  26 1
            29   23  26 2
            30   27  28 1
            31   26  28 1
            32   27  29 1
            33   27  30 1
            34   15  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   16  34 2
            39   33  35 1
            40   35  36 1
            41   34  37 1
            42   36  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   39  44 1
            50    9  45 1 #Down
            51   45  46 1
            52    4  47 1
            53   47  48 2
            54   49  47 1 #Up
            55   49  50 1
            56   49  51 1
            57   51  52 1
            58   51  53 1
            59   51  54 1
            60   50  55 1
            61   55  56 1
            62   55  57 2
            63   58  56 1 #Down
            64   58  59 1
            65   59  60 1
            66   60  61 1
            67   61  62 1
            68   58  62 1
            69   61  63 1
            70   60  63 1
///
ENTRY       D10409                      Drug
NAME        Quilizumab (USAN/INN)
FORMULA     C6492H10052N1728O2026S44
EXACT_MASS  146044.4372
MOL_WEIGHT  146134.4993
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYGIAWVRQA PGKGLEWVAF ISDLAYTIYY
            ADTVTGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDN WDAMDYWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRSSQSLV HNNANTYLHW YQQKPGKAPK LLIYKVSNRF
            SGVPSRFSGS GSGTDFTLTI SSLQPEDFAT YYCSQNTLVP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L219, H226-H'226, H229-H'229, H271-H321, H367-H425, H22'-H'96, H'144-H'200, H'220-L'219, H'261-H'321, H'367-H'425, L23-L93, L139-L199, L'23-L'93, L'139-L'199; Glycosylation site: H297, H'297)
  TYPE      Peptide
EFFICACY    Antiasthmatic
COMMENT     Monoclonal antibody
            Treatment of asthma
DBLINKS     CAS: 1228538-47-3
            PubChem: 172232502
///
ENTRY       D10410                      Drug
NAME        Vantictumab (USAN)
FORMULA     C6322H9722N1674O1988S46
EXACT_MASS  142371.8264
MOL_WEIGHT  142459.8511
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS HYTLSWVRQA PGKGLEWVSV ISGDGSYTYY
            ADSVKGRFTI SSDNSKNTLY LQMNSLRAED TAVYYCARNF IKYVFANWGQ GTLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSNFGTQTYT CNVDHKPSNT KVDKTVERKC CVECPPCPAP PVAGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTFRVV
            SVLTVVHQDW LNGKEYKCKV SNKGLPAPIE KTISKTKGQP REPQVYTLPP SREEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPMLDSDGS FFLYSKLTVD KSRWQQGNVF
            SCSVMHEALH NHYTQKSLSL SPG
            (Light chain)
            DIELTQPPSV SVAPGQTARI SCSGDNIGSF YVHWYQQKPG QAPVLVIYDK SNRPSGIPER
            FSGSNSGNTA TLTISGTQAE DEADYYCQSY ANTLSLVFGG GTKLTVLGQP KAAPSVTLFP
            PSSEELQANK ATLVCLISDF YPGAVTVAWK ADSSPVKAGV ETTTPSKQSN NKYAASSYLS
            LTPEQWKSHR SYSCQVTHEG STVEKTVAPT ECS
            (Disulfide bridge: H22-H96, L22-L87, H'22-H'96, L'22-L'87, H132-L212, H'132-L'212, L135-L194, L'135-L'194, H145-H201, H'145-H'201, H220-H'220, H221-H'221, H224-H'224, H227-H'227, H258-H318, H'258-H'318, H364-H422, H'364-H'422; Glycosylation site: Asn-H294, Asn-H'294)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-Frizzled family receptor 7 antibody
COMMENT     Monoclonal antibody
TARGET      FZD7 [HSA:8324] [KO:K02432]
DBLINKS     CAS: 1345009-45-1
            PubChem: 172232503
///
ENTRY       D10411                      Drug
NAME        Tovetumab (USAN)
FORMULA     C6400H9906N1726O2002S54
EXACT_MASS  144701.1314
MOL_WEIGHT  144791.0066
SEQUENCE    (Heavy chain)
            QVQLVESGGG LVKPGGSLRL SCAASGFTFS DYYMNWIRQA PGKGLEWVSY ISSSGSIIYY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCAREG RIAARGMDVW GQGTTVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP APPVAGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTFR
            VVSVLTVVHQ DWLNGKEYKC KVSNKGLPAP IEKTISKTKG QPREPOVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPMLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVS ITCRPSQSFS RYINWYQQKP GKAPKLLIHA ASSLVGGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ TYSNPPITFG QGTRLEMKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H'22-H'96, L23-L88, L'23-L'88, H134-L215, H'134-L'215, L135-L195, L'135-L'195, H147-H203, H'147-H'203, H222-H'222, H223-H'223, H226-H'226, H229-H'229, H260-H320, H'260-H'320, H366-H424, H'366-H'424; Glycosylation site: Asn-H296, Asn-H'296)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-platelet-derived growth factor receptor alpha antibody
COMMENT     Monoclonal antibody
TARGET      PDGFRA [HSA:5156] [KO:K04363]
DBLINKS     CAS: 1243266-04-7
            PubChem: 172232504
///
ENTRY       D10412                      Drug
NAME        Sisapronil (USAN)
FORMULA     C15H6Cl2F8N4
EXACT_MASS  463.9842
MOL_WEIGHT  465.1282
EFFICACY    Ectoparasiticide (veterinary)
COMMENT     Control of ectoparasites, particularly acari, on animals
DBLINKS     CAS: 856225-89-3
            PubChem: 172232505
ATOM        29
            1   C8y C    25.2000  -15.3300
            2   C8y C    25.6200  -16.6600
            3   N5x N    24.5000  -17.5000
            4   N4y N    23.3800  -16.6600
            5   C8y C    23.8000  -15.3300
            6   C8x C    19.7400  -17.3600
            7   C8y C    19.7400  -18.7600
            8   C8x C    20.9300  -19.4600
            9   C8y C    22.1900  -18.7600
            10  C8y C    22.1900  -17.3600
            11  C8y C    20.9300  -16.6600
            12  X   Cl   20.9300  -15.2600
            13  C1d C    18.5500  -19.4600
            14  X   F    17.2900  -20.1600
            15  X   Cl   23.3800  -19.4600
            16  C3b C    26.8800  -17.3600
            17  N3a N    28.0700  -17.9900
            18  N1a N    22.8200  -14.3500
            19  C1z C    26.4600  -14.9800
            20  X   F    19.2500  -20.7200
            21  X   F    17.8500  -18.2700
            22  C1x C    27.7200  -15.5400
            23  C1z C    27.5800  -14.1400
            24  C1d C    26.1100  -13.6500
            25  X   F    25.6384  -12.3300
            26  X   F    24.7697  -14.0546
            27  X   F    27.4503  -13.2454
            28  X   F    28.4229  -12.8582
            29  X   F    28.9628  -14.3590
BOND        31
            1     1   2 1
            2     7  13 1
            3     2   3 2
            4     3   4 1
            5     4   5 1
            6    13  14 1
            7     5   1 2
            8     9  15 1
            9     6   7 2
            10    2  16 1
            11    7   8 1
            12   16  17 3
            13    8   9 2
            14    5  18 1
            15    9  10 1
            16    1  19 1
            17   10  11 2
            18   11   6 1
            19   10   4 1
            20   11  12 1
            21   13  20 1
            22   13  21 1
            23   19  22 1
            24   19  23 1
            25   22  23 1
            26   19  24 1
            27   24  25 1
            28   24  26 1
            29   24  27 1
            30   23  28 1
            31   23  29 1
///
ENTRY       D10413                      Drug
NAME        Pevonedistat (USAN)
FORMULA     C21H25N5O4S
EXACT_MASS  443.1627
MOL_WEIGHT  443.5193
REMARK      Chemical structure group: DG01832
EFFICACY    Antineoplastic, NEDD8 activating enzyme inhibitor
TARGET      NAE1 [HSA:8883] [KO:K04532]
DBLINKS     CAS: 905579-51-3
            PubChem: 172232506
            ChEBI: 145535
            PDB-CCD: B39
ATOM        31
            1   C8x C     8.8900  -26.9500
            2   C8x C     8.8900  -28.3500
            3   C8y C    10.0800  -29.0500
            4   C8y C    11.3400  -28.3500
            5   C8x C    11.3400  -26.9500
            6   C8x C    10.0800  -26.2500
            7   C1x C    10.3600  -30.4500
            8   C1x C    11.7600  -30.5900
            9   C1y C    12.3900  -29.2600
            10  N1b N    13.5800  -28.5600
            11  C8y C    13.5800  -27.1600
            12  C8y C    14.7700  -26.4600
            13  C8y C    14.7700  -25.0600
            14  N5x N    13.5800  -24.3600
            15  C8x C    12.3900  -25.0600
            16  N5x N    12.3900  -26.4600
            17  C8x C    16.1000  -26.8800
            18  C8x C    16.9400  -25.7600
            19  N4y N    16.1000  -24.6400
            20  C1y C    16.5200  -23.3100
            21  C1x C    17.8500  -22.8900
            22  C1y C    17.8500  -21.4900
            23  C1y C    16.5200  -21.0700
            24  C1x C    15.7500  -22.1900
            25  O1a O    16.1000  -19.7400
            26  C1b C    18.9700  -20.7200
            27  O2a O    20.1600  -21.4200
            28  S4a S    21.5600  -21.4200
            29  O3c O    21.5600  -20.0200
            30  O3c O    21.5600  -22.8200
            31  N1a N    22.9600  -21.4200
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    4   9 1
            11    9  10 1 #Up
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 2
            21   18  19 1
            22   13  19 1
            23   20  19 1 #Up
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   20  24 1
            29   23  25 1 #Down
            30   22  26 1 #Down
            31   26  27 1
            32   27  28 1
            33   28  29 2
            34   28  30 2
            35   28  31 1
///
ENTRY       D10414                      Drug
NAME        Brilacidin (USAN)
FORMULA     C40H50F6N14O6
EXACT_MASS  936.3942
MOL_WEIGHT  936.9056
REMARK      Chemical structure group: DG01427
EFFICACY    Antibacterial
COMMENT     defensin-mimetic
DBLINKS     CAS: 1224095-98-0
            PubChem: 172232507
ATOM        66
            1   C8y C    12.2500  -15.6100
            2   C8x C    12.2500  -17.0100
            3   C8y C    13.4624  -17.7100
            4   C8x C    14.6749  -17.0100
            5   C8y C    14.6749  -15.6100
            6   C8y C    13.4624  -14.9100
            7   N1b N    11.0376  -14.9100
            8   C5a C     9.8251  -15.6100
            9   C1b C     9.8251  -17.0100
            10  C1b C    11.0376  -17.7100
            11  C1b C    11.0376  -19.1100
            12  C1b C    12.2500  -19.8100
            13  C1d C    13.4624  -19.1100
            14  N1b N    12.2500  -21.2100
            15  O5a O     8.5940  -14.8990
            16  C2c C    13.4624  -21.9100
            17  N1a N    14.6579  -21.2196
            18  N2a N    13.4625  -23.3098
            19  O2a O    13.4624  -13.5102
            20  C1y C    12.2332  -12.8004
            21  C1x C    12.0883  -11.4194
            22  C1x C    10.7301  -11.1304
            23  N1x N    10.0356  -12.3328
            24  C1x C    10.9645  -13.3649
            25  N1b N    15.9060  -14.8990
            26  C5a C    17.1112  -15.5947
            27  C8y C    18.2935  -14.9119
            28  O5a O    17.1116  -17.0096
            29  C8x C    19.4875  -15.6012
            30  C8y C    20.6999  -14.9012
            31  N5x N    20.6999  -13.5012
            32  C8x C    19.5059  -12.8118
            33  N5x N    18.2935  -13.5119
            34  C5a C    21.9312  -15.6121
            35  N1b N    23.1285  -14.9207
            36  O5a O    21.9312  -17.0098
            37  C8y C    24.3149  -15.6056
            38  C8x C    24.3150  -17.0098
            39  C8y C    25.5275  -17.7097
            40  C8x C    26.7399  -17.0096
            41  C8y C    26.7398  -15.6055
            42  C8y C    25.5273  -14.9056
            43  C1b C    27.9524  -17.7095
            44  C1b C    29.1648  -17.0095
            45  C5a C    29.1647  -15.6053
            46  N1b N    27.9522  -14.9054
            47  C1d C    25.5276  -19.1097
            48  C1b C    26.7401  -19.8096
            49  C1b C    27.9525  -19.1095
            50  O5a O    30.3938  -14.8953
            51  O2a O    25.5273  -13.5102
            52  C1y C    26.7568  -12.8003
            53  C1x C    28.0253  -13.3651
            54  N1x N    28.9544  -12.3332
            55  C1x C    28.2602  -11.1306
            56  C1x C    26.9019  -11.4193
            57  N1b N    26.7402  -21.2100
            58  C2c C    25.5277  -21.9102
            59  N1a N    24.3320  -21.2198
            60  N2a N    25.5277  -23.3098
            61  X   F    13.4679  -20.5704
            62  X   F    14.6580  -19.1197
            63  X   F    12.2333  -19.1002
            64  X   F    25.5220  -20.2203
            65  X   F    24.4721  -19.1195
            66  X   F    26.5465  -19.0999
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   13   3 1
            14   12  14 1
            15    8  15 2
            16   14  16 1
            17   16  17 1
            18   16  18 2
            19    6  19 1
            20   20  19 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26    5  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   27  33 1
            36   30  34 1
            37   34  35 1
            38   34  36 2
            39   35  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   41  46 1
            50   39  47 1
            51   48  49 1
            52   43  49 1
            53   45  50 2
            54   42  51 1
            55   52  51 1 #Down
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   52  56 1
            61   48  57 1
            62   57  58 1
            63   58  59 1
            64   58  60 2
            65   13  61 1
            66   13  62 1
            67   13  63 1
            68   47  64 1
            69   47  65 1
            70   47  66 1
///
ENTRY       D10415                      Drug
NAME        Brilacidin tetrahydrochloride (USAN)
FORMULA     C40H50F6N14O6. 4HCl
EXACT_MASS  1080.3009
MOL_WEIGHT  1082.7494
REMARK      Chemical structure group: DG01427
EFFICACY    Antibacterial
DBLINKS     CAS: 1224095-99-1
            PubChem: 172232508
ATOM        70
            1   C8y C    11.3171  -13.4146
            2   C8x C    11.3171  -14.8821
            3   C8y C    12.5051  -15.5810
            4   C8x C    13.7630  -14.8821
            5   C8y C    13.7630  -13.4146
            6   C8y C    12.5051  -12.7158
            7   N1b N    10.0592  -12.7158
            8   C5a C     8.8013  -13.4146
            9   C1b C     8.8013  -14.8821
            10  C1b C    10.0592  -15.5810
            11  C1b C    10.0592  -16.9786
            12  C1b C    11.3171  -17.6774
            13  C1d C    12.5051  -16.9786
            14  N1b N    11.3171  -19.1450
            15  O5a O     7.6133  -12.7158
            16  C2c C    12.5051  -19.8438
            17  N1a N    13.7630  -19.1450
            18  N2a N    12.5051  -21.2414
            19  O2a O    12.5051  -11.3181
            20  C1y C    11.2472  -10.6193
            21  C1x C    11.1074   -9.2217
            22  C1x C     9.7797   -8.8722
            23  N1x N     9.0808  -10.1301
            24  C1x C     9.9893  -11.1784
            25  N1b N    15.0208  -12.7158
            26  C5a C    16.2088  -13.4146
            27  C8y C    17.3968  -12.7158
            28  O5a O    16.2088  -14.8821
            29  C8x C    18.6547  -13.4146
            30  C8y C    19.8427  -12.7158
            31  N5x N    19.8427  -11.3181
            32  C8x C    18.6547  -10.6193
            33  N5x N    17.3968  -11.3181
            34  C5a C    21.1006  -13.4146
            35  N1b N    22.2886  -12.7158
            36  O5a O    21.1006  -14.8821
            37  C8y C    23.5465  -13.4146
            38  C8x C    23.5465  -14.8821
            39  C8y C    24.7345  -15.5810
            40  C8x C    25.9924  -14.8821
            41  C8y C    25.9924  -13.4146
            42  C8y C    24.7345  -12.7158
            43  C1b C    27.1804  -15.5810
            44  C1b C    28.4383  -14.8821
            45  C5a C    28.4383  -13.4146
            46  N1b N    27.1804  -12.7158
            47  C1d C    24.7345  -16.9786
            48  C1b C    25.9924  -17.6774
            49  C1b C    27.1804  -16.9786
            50  O5a O    29.6961  -12.7158
            51  O2a O    24.7345  -11.3181
            52  C1y C    25.9924  -10.6193
            53  C1x C    27.2503  -11.1784
            54  N1x N    28.2286  -10.1301
            55  C1x C    27.5298   -8.8722
            56  C1x C    26.1321   -9.2217
            57  N1b N    25.9924  -19.1450
            58  C2c C    24.7345  -19.8438
            59  N1a N    23.5465  -19.1450
            60  N2a N    24.7345  -21.2414
            61  X   F    12.5051  -18.4461
            62  X   F    13.7630  -16.9786
            63  X   F    11.2472  -16.9786
            64  X   F    24.7345  -18.0967
            65  X   F    23.6863  -16.9786
            66  X   F    25.7827  -16.9786
            67  X   Cl   18.5848  -20.2631
            68  X   Cl   18.5848  -20.2631
            69  X   Cl   18.5848  -20.2631
            70  X   Cl   18.5848  -20.2631
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   13   3 1
            14   12  14 1
            15    8  15 2
            16   14  16 1
            17   16  17 1
            18   16  18 2
            19    6  19 1
            20   20  19 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  24 1
            26    5  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   27  33 1
            36   30  34 1
            37   34  35 1
            38   34  36 2
            39   35  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   37  42 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   41  46 1
            50   39  47 1
            51   48  49 1
            52   43  49 1
            53   45  50 2
            54   42  51 1
            55   52  51 1 #Down
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   52  56 1
            61   48  57 1
            62   57  58 1
            63   58  59 1
            64   58  60 2
            65   13  61 1
            66   13  62 1
            67   13  63 1
            68   47  64 1
            69   47  65 1
            70   47  66 1
BRACKET     1    16.6600  -21.7000   16.6600  -18.9700
            1    20.0200  -18.9700   20.0200  -21.7000
            1  4
  ORIGINAL  1   67
  REPEAT    1   68  69  70
///
ENTRY       D10416                      Drug
NAME        Belnacasan (USAN)
FORMULA     C24H33ClN4O6
EXACT_MASS  508.2089
MOL_WEIGHT  508.995
EFFICACY    Antiepileptic, Caspase 1 inhibitor
COMMENT     Treatment of epilepsy
TARGET      CASP1 [HSA:834] [KO:K01370]
DBLINKS     CAS: 273404-37-8
            PubChem: 172232509
            ChEBI: 188567
ATOM        35
            1   C1y C    24.8500  -21.3500
            2   C1y C    23.7300  -22.1900
            3   C1x C    24.1500  -23.5200
            4   C7x C    25.5500  -23.5200
            5   O7x O    25.9700  -22.1900
            6   O6a O    26.3900  -24.6400
            7   O2a O    24.8500  -19.9500
            8   C1b C    26.0400  -19.2500
            9   C1a C    27.2300  -19.9500
            10  N1b N    22.5400  -21.4900
            11  C5a C    21.3500  -22.1900
            12  C1y C    21.3500  -23.5900
            13  O5a O    20.1600  -21.4900
            14  N1y N    20.2300  -24.4300
            15  C1x C    20.6500  -25.7600
            16  C1x C    22.0500  -25.7600
            17  C1x C    22.4700  -24.4300
            18  C5a C    19.0400  -23.7300
            19  C1c C    17.8500  -24.4300
            20  O5a O    19.0400  -22.3300
            21  N1b N    16.6319  -23.7399
            22  C1d C    17.8614  -25.8300
            23  C1a C    19.0708  -26.7252
            24  C8x C    16.6462  -26.5448
            25  C1a C    17.8727  -27.2298
            26  C5a C    15.4505  -24.4350
            27  O5a O    14.2451  -23.7520
            28  C8y C    15.4619  -25.8300
            29  C8x C    14.2613  -26.5364
            30  C8y C    14.2728  -27.9363
            31  C8y C    15.4909  -28.6263
            32  C8x C    16.6916  -27.9199
            33  C1a C    19.2614  -25.8300
            34  N1a N    15.5025  -30.0296
            35  X   Cl   13.0743  -28.6415
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     1   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    2  10 1 #Down
            11   10  11 1
            12   12  11 1 #Down
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   18  14 1
            20   18  19 1
            21   18  20 2
            22   19  21 1 #Down
            23   19  22 1
            24   22  23 1
            25   22  25 1
            26   21  26 1
            27   26  27 2
            28   26  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  24 2
            34   28  24 1
            35   22  33 1
            36   31  34 1
            37   30  35 1
///
ENTRY       D10417                      Drug
NAME        Birinapant (USAN/INN)
FORMULA     C42H56F2N8O6
EXACT_MASS  806.4291
MOL_WEIGHT  806.9408
EFFICACY    Antineoplastic
DBLINKS     CAS: 1260251-31-7
            PubChem: 172232510
            ChEBI: 177705
            PDB-CCD: GT6
ATOM        58
            1   C8x C    21.8400  -12.5300
            2   C8y C    21.8400  -13.9300
            3   C8y C    23.0300  -14.6300
            4   C8x C    24.2900  -13.9300
            5   C8x C    24.2900  -12.5300
            6   C8y C    23.0300  -11.8300
            7   N4x N    20.7900  -14.8400
            8   C8y C    21.3500  -16.1700
            9   C8y C    22.7500  -16.1700
            10  C8y C    20.6500  -17.5000
            11  C8y C    19.2500  -17.5000
            12  C8y C    18.9700  -18.9000
            13  C8y C    20.1600  -19.6000
            14  N4x N    21.2100  -18.6900
            15  C8x C    17.7800  -19.6000
            16  C8x C    17.7800  -21.0000
            17  C8y C    18.9700  -21.7000
            18  C8x C    20.1600  -21.0000
            19  X   F    23.0300  -10.4300
            20  X   F    18.9700  -23.1000
            21  C1b C    23.9400  -16.8700
            22  C1y C    25.1300  -16.1700
            23  N1y N    26.5300  -16.1700
            24  C1x C    26.9500  -14.8400
            25  C1y C    25.8300  -14.0700
            26  C1x C    24.7100  -14.8400
            27  C5a C    27.7200  -16.8700
            28  C1c C    28.9100  -16.1700
            29  O5a O    27.7200  -18.2700
            30  N1b N    30.1000  -16.8700
            31  C1b C    28.9100  -14.7700
            32  C1a C    30.1000  -14.0700
            33  C5a C    31.2900  -16.1700
            34  C1c C    32.4800  -16.8700
            35  O5a O    31.2900  -14.7700
            36  N1b N    33.6700  -16.1700
            37  C1a C    34.9300  -16.8700
            38  C1a C    32.4800  -18.2700
            39  O1a O    25.8300  -12.6700
            40  C1b C    18.0600  -16.8000
            41  C1y C    16.8700  -17.5000
            42  N1y N    15.4700  -17.5000
            43  C1x C    15.0500  -18.8300
            44  C1y C    16.1700  -19.6000
            45  C1x C    17.2900  -18.8300
            46  C5a C    14.2800  -16.8000
            47  C1c C    13.0900  -17.5000
            48  O5a O    14.2800  -15.4000
            49  N1b N    11.9000  -16.8000
            50  C1b C    13.0900  -18.9000
            51  C1a C    11.9000  -19.6000
            52  C5a C    10.7100  -17.5000
            53  C1c C     9.5200  -16.8000
            54  O5a O    10.7100  -18.9000
            55  N1b N     8.3300  -17.5000
            56  C1a C     7.0700  -16.8000
            57  C1a C     9.5200  -15.4000
            58  O1a O    16.1700  -21.0000
BOND        63
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    3   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   12  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22    6  19 1
            23   17  20 1
            24    9  21 1
            25   22  21 1 #Down
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   22  26 1
            31   23  27 1
            32   27  28 1
            33   27  29 2
            34   28  30 1
            35   28  31 1 #Down
            36   31  32 1
            37   30  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 1
            41   36  37 1
            42   34  38 1 #Up
            43   25  39 1 #Down
            44   11  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   41  45 1
            51   42  46 1
            52   46  47 1
            53   46  48 2
            54   47  49 1
            55   47  50 1 #Down
            56   50  51 1
            57   49  52 1
            58   52  53 1
            59   52  54 2
            60   53  55 1
            61   55  56 1
            62   53  57 1 #Up
            63   44  58 1 #Down
///
ENTRY       D10418                      Drug
NAME        Delparantag pentahydrochloride (USAN)
FORMULA     C56H79N13O12. 5HCl
EXACT_MASS  1305.4805
MOL_WEIGHT  1308.6111
EFFICACY    Neutralizer (heparin)
COMMENT     Restoration of normal coagulation (heparin antagonist)
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
DBLINKS     CAS: 1294448-66-0
            PubChem: 172232511
ATOM        86
            1   C8y C     4.1988  -20.3652
            2   C8y C     4.1988  -21.7649
            3   C8x C     5.3885  -22.4647
            4   C8x C     6.6482  -21.7649
            5   C8y C     6.6482  -20.3652
            6   C8x C     5.3885  -19.6654
            7   C5a C     2.9391  -19.6654
            8   N1a N     1.7493  -20.3652
            9   O5a O     2.9391  -18.2657
            10  O2a O     2.9391  -22.4647
            11  N1b N     7.8379  -19.6654
            12  C5a C     7.8379  -18.2657
            13  C1c C     9.0277  -17.5659
            14  N1b N    10.2174  -18.2657
            15  O5a O     6.6482  -17.5659
            16  C5a C    11.4771  -17.5659
            17  C8y C    12.6668  -18.2657
            18  C8y C    12.6668  -19.6654
            19  C8x C    13.8566  -20.3652
            20  C8x C    15.0463  -19.6654
            21  C8y C    15.0463  -18.2657
            22  C8x C    13.8566  -17.5659
            23  O5a O    11.4771  -16.1662
            24  O2a O    11.4071  -20.4352
            25  N1b N    16.3060  -17.5659
            26  C5a C    16.3060  -16.1662
            27  C1c C    17.4957  -15.4663
            28  N1b N    18.6855  -16.1662
            29  C5a C    19.9452  -15.4663
            30  C8y C    21.1349  -16.1662
            31  O5a O    15.0463  -15.4663
            32  O5a O    19.9452  -14.0667
            33  C8y C    21.1349  -17.5659
            34  C8x C    22.3246  -18.2657
            35  C8x C    23.5843  -17.5659
            36  C8y C    23.5843  -16.1662
            37  C8x C    22.3246  -15.4663
            38  O2a O    19.8752  -18.2657
            39  N1b N    24.7741  -15.4663
            40  C1a C     1.7493  -21.7649
            41  C1a C    10.2174  -19.7354
            42  C1a C    18.6155  -17.5659
            43  C1b C     9.0277  -16.1662
            44  C1b C    10.2874  -15.4663
            45  C1b C    10.2874  -14.0667
            46  C1b C    11.4771  -13.3668
            47  N1a N    12.6668  -14.0667
            48  C1b C    17.4957  -14.0667
            49  C1b C    18.7554  -13.3668
            50  C1b C    18.7554  -11.9671
            51  C1b C    19.9452  -11.2673
            52  N1a N    21.1349  -11.9671
            53  C5a C    24.7741  -14.0667
            54  C1c C    25.9638  -13.3668
            55  O5a O    23.5144  -13.3668
            56  N1b N    27.1535  -14.0667
            57  C5a C    28.3432  -13.3668
            58  C8y C    29.5330  -14.0667
            59  C1b C    25.9638  -11.9671
            60  C1b C    27.1535  -11.2673
            61  C1b C    27.1535   -9.8676
            62  C1b C    28.3432   -9.1678
            63  N1a N    29.5330   -9.8676
            64  O5a O    28.3432  -11.9671
            65  C8y C    29.5330  -15.4663
            66  C8x C    30.7227  -16.1662
            67  C8x C    31.9824  -15.4663
            68  C8y C    31.9824  -14.0667
            69  C8x C    30.7227  -13.3668
            70  O2a O    28.2733  -16.1662
            71  C1a C    27.0835  -15.4663
            72  N1b N    33.1721  -13.3668
            73  C5a C    33.1721  -11.9671
            74  C1c C    34.3619  -11.2673
            75  O5a O    31.9824  -11.2673
            76  N1a N    35.5516  -11.9671
            77  C1b C    34.3619   -9.8676
            78  C1b C    35.5516   -9.1678
            79  C1b C    35.5516   -7.7681
            80  C1b C    36.7413   -7.0683
            81  N1a N    37.9311   -7.7681
            82  X   Cl   21.3448  -21.4850
            83  X   Cl   21.3448  -21.4850
            84  X   Cl   21.3448  -21.4850
            85  X   Cl   21.3448  -21.4850
            86  X   Cl   21.3448  -21.4850
BOND        84
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   16  23 2
            25   18  24 1
            26   21  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   26  31 2
            33   29  32 2
            34   30  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   30  37 1
            40   33  38 1
            41   36  39 1
            42   10  40 1
            43   24  41 1
            44   38  42 1
            45   13  43 1 #Down
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   27  48 1 #Down
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   39  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 1
            59   56  57 1
            60   57  58 1
            61   54  59 1 #Down
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   57  64 2
            67   58  65 2
            68   65  66 1
            69   66  67 2
            70   67  68 1
            71   68  69 2
            72   58  69 1
            73   65  70 1
            74   70  71 1
            75   68  72 1
            76   72  73 1
            77   73  74 1
            78   73  75 2
            79   74  76 1
            80   74  77 1 #Down
            81   77  78 1
            82   78  79 1
            83   79  80 1
            84   80  81 1
BRACKET     1    19.4600  -22.6800   19.4600  -20.5100
            1    22.8900  -20.5100   22.8900  -22.6800
            1  5
  ORIGINAL  1   82
  REPEAT    1   83  84  85  86
///
ENTRY       D10419                      Drug
NAME        Cindunistat hydrochloride maleate (USAN)
FORMULA     (C8H17N3O2S)2. C4H4O4. HCl
EXACT_MASS  590.1959
MOL_WEIGHT  591.1421
REMARK      Chemical structure group: DG01391
EFFICACY    Anti-inflammatory, Inducible nitric oxide synthase inhibitor
COMMENT     Inducible nitric oxide synthase inhibitor
            Disease modifying osteoarthritis drug
TARGET      NOS2 [HSA:4843] [KO:K13241]
DBLINKS     CAS: 753491-31-5
            PubChem: 172232512
ATOM        37
            1   C1a C    13.4400  -15.8900
            2   C2c C    14.5600  -15.1900
            3   N1b N    15.7500  -15.8900
            4   C1b C    16.9400  -15.1900
            5   C1b C    18.1300  -15.8900
            6   S2a S    19.3200  -15.1900
            7   C1b C    20.5100  -15.8900
            8   C1d C    21.7000  -15.1900
            9   C6a C    22.8900  -15.8900
            10  O6a O    24.0800  -15.1900
            11  N2a N    14.5600  -13.8600
            12  N1a N    22.8900  -14.1400
            13  C1a C    20.5100  -14.2100
            14  O6a O    22.8900  -17.2900
            15  C2b C    33.4600  -15.9600
            16  C2b C    31.8500  -15.9600
            17  C6a C    34.1600  -17.1500
            18  C6a C    31.1500  -17.1500
            19  O6a O    33.4600  -18.3400
            20  O6a O    35.4900  -17.1500
            21  O6a O    29.8200  -17.1500
            22  O6a O    31.8500  -18.3400
            23  X   Cl   32.6200  -12.3900
            24  C1a C    13.4400  -15.8900
            25  C2c C    14.5600  -15.1900
            26  N1b N    15.7500  -15.8900
            27  C1b C    16.9400  -15.1900
            28  C1b C    18.1300  -15.8900
            29  S2a S    19.3200  -15.1900
            30  C1b C    20.5100  -15.8900
            31  C1d C    21.7000  -15.1900
            32  C6a C    22.8900  -15.8900
            33  O6a O    24.0800  -15.1900
            34  O6a O    22.8900  -17.2900
            35  N1a N    22.8900  -14.1400
            36  C1a C    20.5100  -14.2100
            37  N2a N    14.5600  -13.8600
BOND        33
            1    15  16 2
            2    15  17 1
            3    16  18 1
            4    17  19 1
            5    17  20 2
            6    18  21 1
            7    18  22 2
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    5   6 1
            13    6   7 1
            14    7   8 1
            15    8   9 1
            16    9  10 1
            17    2  11 2
            18    8  12 1 #Down
            19    8  13 1 #Up
            20    9  14 2
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   25  37 2
            31   31  35 1 #Down
            32   31  36 1 #Up
            33   32  34 2
BRACKET     1    11.8300  -18.7600   11.8300  -10.0800
            1    26.2500  -10.0800   26.2500  -18.7600
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  14  12  13  11
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37
///
ENTRY       D10420                      Drug
NAME        Elubrixin tosylate (USAN)
FORMULA     C17H17Cl2FN4O4S. C7H8O3S
EXACT_MASS  634.0526
MOL_WEIGHT  635.5123
REMARK      Chemical structure group: DG01371
EFFICACY    Anti-inflammatory, Chemokine (C-X-C motif) receptor 2 antagonist
COMMENT     Treatment of cystic fibrosis, COPD
TARGET      CXCR2 (IL8RB, CD182) [HSA:3579] [KO:K05050]
DBLINKS     CAS: 960495-43-6
            PubChem: 172232513
ATOM        40
            1   N1x N    13.7900  -16.0300
            2   C1x C    13.7900  -17.4300
            3   C1x C    14.9800  -18.1300
            4   N1y N    16.1700  -17.4300
            5   C1x C    16.1700  -16.0300
            6   C1x C    14.9800  -15.3300
            7   S4a S    17.3600  -18.1300
            8   C8y C    18.6200  -17.4300
            9   C8y C    18.6200  -16.0300
            10  X   Cl   17.3600  -15.3300
            11  C8y C    19.8100  -18.1300
            12  C8y C    21.0000  -17.4300
            13  C8x C    21.0000  -16.0300
            14  C8x C    19.8100  -15.3300
            15  N1b N    22.2600  -18.1300
            16  C5a C    23.4500  -17.4300
            17  O5a O    23.4500  -16.0300
            18  N1b N    24.6400  -18.1300
            19  C8y C    25.8300  -17.4300
            20  C8y C    25.8300  -16.0300
            21  X   Cl   24.6400  -15.3300
            22  C8x C    27.0900  -18.1300
            23  C8x C    28.2800  -17.4300
            24  C8x C    28.2800  -16.0300
            25  C8y C    27.0900  -15.3300
            26  O1a O    19.8100  -19.5300
            27  X   F    27.0900  -14.0000
            28  O1d O    16.5200  -19.3200
            29  O1d O    18.3400  -19.1800
            30  C8y C    30.8000  -15.3300
            31  C8x C    29.6100  -16.0300
            32  C8x C    32.0600  -16.0300
            33  S4a S    30.8000  -13.9300
            34  C8x C    29.6100  -17.4300
            35  C8x C    32.0600  -17.4300
            36  O1d O    29.4000  -13.9300
            37  O1d O    32.2000  -13.9300
            38  O1d O    30.8000  -12.5300
            39  C8y C    30.8000  -18.2000
            40  C1a C    30.8000  -19.6000
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   11  26 1
            29   25  27 1
            30    7  28 2
            31    7  29 2
            32   30  31 1
            33   30  32 2
            34   30  33 1
            35   31  34 2
            36   32  35 1
            37   33  36 2
            38   33  37 2
            39   33  38 1
            40   34  39 1
            41   39  40 1
            42   35  39 2
///
ENTRY       D10421                      Drug
NAME        Eravacycline dihydrochloride (USAN);
            Xerava (TN)
FORMULA     C27H31FN4O8. 2HCl
EXACT_MASS  630.1659
MOL_WEIGHT  631.4773
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA13
            Chemical structure group: DG01199
            Product (DG01199): D10421<US>
EFFICACY    Antibiotic, Protein biosynthesis inhibitor
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1334714-66-7
            PubChem: 172232514
ATOM        42
            1   C2y C    28.0700  -16.3800
            2   C2y C    28.0700  -17.7800
            3   C5x C    26.8800  -18.4800
            4   C1y C    26.8800  -15.6800
            5   C1y C    25.6900  -16.3800
            6   C1z C    25.6900  -17.7800
            7   C2y C    24.5000  -18.4800
            8   C1x C    24.5000  -15.6800
            9   C1y C    23.2400  -16.3800
            10  C2y C    23.2400  -17.7800
            11  C5x C    21.9800  -18.4800
            12  C1x C    21.9100  -15.6800
            13  C8y C    20.8600  -16.3800
            14  C8y C    20.8600  -17.7800
            15  C8y C    19.6700  -18.4800
            16  C8y C    18.4100  -17.8500
            17  C8x C    18.4100  -16.4500
            18  C8y C    19.6000  -15.6800
            19  N1b N    17.2200  -18.5500
            20  C5a C    16.0300  -17.8500
            21  O5x O    26.8800  -19.8800
            22  O1a O    24.5000  -19.8800
            23  O5x O    21.9800  -19.8800
            24  O1a O    19.6700  -19.9500
            25  O5a O    16.0300  -16.4500
            26  X   F    19.6000  -14.2800
            27  O1a O    29.3300  -15.6800
            28  C5a C    29.3300  -18.4800
            29  N1a N    30.4500  -17.7800
            30  O5a O    29.3300  -19.8800
            31  O1a O    25.6900  -19.1800
            32  C1b C    14.8400  -18.5500
            33  N1y N    13.6500  -17.8500
            34  C1x C    13.6500  -16.5200
            35  C1x C    12.3200  -16.0300
            36  C1x C    11.5500  -17.2200
            37  C1x C    12.3200  -18.3400
            38  N1c N    26.8800  -14.2800
            39  C1a C    28.0700  -13.5800
            40  C1a C    25.6900  -13.5800
            41  X   Cl   33.9500  -15.6800
            42  X   Cl   33.9500  -15.6800
BOND        44
            1     5   4 1
            2     4   1 1
            3     9  10 1
            4    10  11 1
            5    11  14 1
            6    13  12 1
            7    12   9 1
            8     1   2 2
            9     2   3 1
            10    5   6 1
            11    6   7 1
            12    3  21 2
            13    7  10 2
            14    7  22 1
            15   13  14 1
            16   11  23 2
            17   14  15 2
            18   15  24 1
            19   15  16 1
            20   16  17 2
            21   17  18 1
            22   18  13 2
            23    9   8 1
            24   16  19 1
            25    8   5 1
            26   19  20 1
            27    3   6 1
            28   20  25 2
            29   18  26 1
            30    1  27 1
            31    2  28 1
            32   28  29 1
            33   28  30 2
            34    6  31 1 #Down
            35   20  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   33  37 1
            42    4  38 1 #Down
            43   38  39 1
            44   38  40 1
BRACKET     1    32.5500  -16.8000   32.5500  -14.6300
            1    35.2800  -14.6300   35.2800  -16.8000
            1  2
  ORIGINAL  1   43
  REPEAT    1   44
///
ENTRY       D10422                      Drug
NAME        Etirinotecan pegol tetrahydrochloride (USAN)
FORMULA     C153H176N20O36(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n. 4HCl
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
REMARK      ATC code: L01CE03
            Chemical structure group: DG01267
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
TARGET      TOP1 [HSA:7150] [KO:K03163]
INTERACTION  
DBLINKS     CAS: 1193151-09-5
            PubChem: 172232515
ATOM        225
            1   C1d C    39.1300  -28.0000
            2   C8y C    16.2400  -21.0000
            3   C8x C    16.2400  -22.4000
            4   C8x C    17.4300  -23.1000
            5   C8y C    18.6200  -22.4000
            6   C8y C    18.6200  -21.0000
            7   C8x C    17.4300  -20.3000
            8   N5x N    19.8800  -23.1000
            9   C8y C    21.0700  -22.4000
            10  C8y C    21.0700  -21.0000
            11  C8y C    19.8800  -20.3000
            12  O7a O    14.9800  -20.3000
            13  C7a C    13.7900  -21.0000
            14  O6a O    13.7900  -22.4000
            15  N1y N    12.6000  -20.3000
            16  C1x C    12.6000  -18.9700
            17  C1x C    11.3400  -18.2700
            18  C1y C    10.1500  -18.9700
            19  C1x C    10.1500  -20.3000
            20  C1x C    11.3400  -21.0000
            21  N1y N     8.9600  -18.2700
            22  C1x C     8.9600  -16.8000
            23  C1x C     7.7000  -16.1000
            24  C1x C     6.5100  -16.8000
            25  C1x C     6.5100  -18.2700
            26  C1x C     7.7000  -18.9700
            27  C8y C    22.4000  -22.8200
            28  N4y N    23.2400  -21.7000
            29  C1x C    22.4000  -20.5800
            30  C8y C    24.5700  -21.7000
            31  C8y C    25.2700  -22.8900
            32  C8y C    24.6400  -24.0800
            33  C8x C    23.1700  -24.0800
            34  C1z C    25.3400  -25.2700
            35  C7x C    26.6700  -25.2700
            36  O7x O    27.3000  -24.0800
            37  C1x C    26.6000  -22.8900
            38  O5x O    25.2700  -20.4400
            39  O6a O    27.3700  -26.1100
            40  C1b C    19.8800  -18.9700
            41  C1a C    18.6200  -18.2700
            42  C1b C    23.9400  -25.2700
            43  O7a O    25.3400  -26.7400
            44  C1a C    23.2400  -26.5300
            45  C7a C    26.5300  -27.4400
            46  C1b C    27.7200  -26.7400
            47  N1b N    28.9100  -27.4400
            48  C5a C    30.1000  -26.7400
            49  C1b C    31.2900  -27.4400
            50  O2a O    32.4800  -26.7400
            51  C1b C    33.6700  -27.4400
            52  C1b C    34.8600  -26.7400
            53  O6a O    26.5300  -28.8400
            54  O5a O    30.1000  -25.3400
            55  O2a O    36.0500  -27.4400
            56  C1b C    37.2400  -26.7400
            57  C8y C    61.9500  -34.0200
            58  C8x C    61.9500  -32.6200
            59  C8x C    60.7600  -31.9900
            60  C8y C    59.5700  -32.6900
            61  C8y C    59.5700  -34.0900
            62  C8x C    60.7600  -34.7900
            63  N5x N    58.3100  -31.9900
            64  C8y C    57.1200  -32.6900
            65  C8y C    57.1200  -34.0900
            66  C8y C    58.3100  -34.7900
            67  O7a O    63.2100  -34.6500
            68  C7a C    64.4000  -33.9500
            69  O6a O    64.4000  -32.5500
            70  N1y N    65.5900  -34.6500
            71  C1x C    65.6600  -35.9800
            72  C1x C    66.9200  -36.6100
            73  C1y C    68.1100  -35.9100
            74  C1x C    68.0400  -34.5800
            75  C1x C    66.8500  -33.8800
            76  N1y N    69.3000  -36.6100
            77  C1x C    69.3000  -38.0800
            78  C1x C    70.6300  -38.7800
            79  C1x C    71.7500  -38.0100
            80  C1x C    71.7500  -36.5400
            81  C1x C    70.5600  -35.9100
            82  C8y C    55.7900  -32.3400
            83  N4y N    54.9500  -33.4600
            84  C1x C    55.7900  -34.5800
            85  C8y C    53.6200  -33.4600
            86  C8y C    52.9200  -32.2700
            87  C8y C    53.5500  -31.0800
            88  C8x C    55.0200  -31.0800
            89  C1z C    52.7800  -29.9600
            90  C7x C    51.4500  -29.9600
            91  O7x O    50.8900  -31.1500
            92  C1x C    51.5900  -32.2700
            93  O5x O    52.9200  -34.7200
            94  O6a O    50.7500  -29.1200
            95  C1b C    54.1800  -29.8900
            96  O7a O    52.7800  -28.4200
            97  C1a C    54.8800  -28.6300
            98  C7a C    51.5900  -27.7900
            99  C1b C    50.4000  -28.4900
            100 N1b N    49.2100  -27.8600
            101 C5a C    48.0200  -28.5600
            102 C1b C    46.8300  -27.8600
            103 O2a O    45.6400  -28.6300
            104 C1b C    44.4500  -27.9300
            105 C1b C    43.2600  -28.6300
            106 O6a O    51.5900  -26.3900
            107 O5a O    48.0200  -29.9600
            108 O2a O    42.0700  -27.9300
            109 C1b C    40.8800  -28.7000
            110 C1b C    58.3100  -36.1900
            111 C1a C    59.5000  -36.8900
            112 C1b C    39.1300  -36.8200
            113 C1b C    39.1300  -18.9700
            114 O2a O    40.3200  -18.2700
            115 C8y C    60.2000  -24.3600
            116 C8x C    60.2000  -22.9600
            117 C8x C    59.0100  -22.3300
            118 C8y C    57.8200  -23.0300
            119 C8y C    57.8200  -24.4300
            120 C8x C    59.0100  -25.1300
            121 N5x N    56.5600  -22.3300
            122 C8y C    55.3700  -23.0300
            123 C8y C    55.3700  -24.4300
            124 C8y C    56.5600  -25.1300
            125 O7a O    61.4600  -24.9900
            126 C7a C    62.6500  -24.2900
            127 O6a O    62.6500  -22.8900
            128 N1y N    63.8400  -24.9900
            129 C1x C    63.9100  -26.3200
            130 C1x C    65.1700  -26.9500
            131 C1y C    66.3600  -26.2500
            132 C1x C    66.2900  -24.9200
            133 C1x C    65.1000  -24.2200
            134 N1y N    67.5500  -26.9500
            135 C1x C    67.5500  -28.4200
            136 C1x C    68.8800  -29.1200
            137 C1x C    70.0000  -28.3500
            138 C1x C    70.0000  -26.8800
            139 C1x C    68.8100  -26.2500
            140 C8y C    54.0400  -22.6800
            141 N4y N    53.2000  -23.8000
            142 C1x C    54.0400  -24.9200
            143 C8y C    51.8700  -23.8000
            144 C8y C    51.1700  -22.6100
            145 C8y C    51.8000  -21.4200
            146 C8x C    53.2700  -21.4200
            147 C1z C    51.0300  -20.3000
            148 C7x C    49.7000  -20.3000
            149 O7x O    49.1400  -21.4900
            150 C1x C    49.8400  -22.6100
            151 O5x O    51.1700  -25.0600
            152 O6a O    49.0000  -19.4600
            153 C1b C    52.4300  -20.2300
            154 O7a O    51.0300  -18.7600
            155 C1a C    53.1300  -18.9700
            156 C7a C    49.8400  -18.1300
            157 C1b C    48.6500  -18.8300
            158 N1b N    47.4600  -18.2000
            159 C5a C    46.2700  -18.9000
            160 C1b C    45.0800  -18.2000
            161 O2a O    43.8900  -18.9700
            162 C1b C    42.7000  -18.2700
            163 C1b C    41.5100  -18.9700
            164 O6a O    49.8400  -16.7300
            165 O5a O    46.2700  -20.3000
            166 C1b C    56.5600  -26.5300
            167 C1a C    57.7500  -27.2300
            168 O2a O    37.9400  -37.5200
            169 C8y C    18.1300  -31.0800
            170 C8x C    18.1300  -32.4800
            171 C8x C    19.3200  -33.1800
            172 C8y C    20.5100  -32.4800
            173 C8y C    20.5100  -31.0800
            174 C8x C    19.3200  -30.3800
            175 N5x N    21.7700  -33.1800
            176 C8y C    22.9600  -32.4800
            177 C8y C    22.9600  -31.0800
            178 C8y C    21.7700  -30.3800
            179 O7a O    16.8700  -30.3800
            180 C7a C    15.6800  -31.0800
            181 O6a O    15.6800  -32.4800
            182 N1y N    14.4900  -30.3800
            183 C1x C    14.4900  -29.0500
            184 C1x C    13.2300  -28.3500
            185 C1y C    12.0400  -29.0500
            186 C1x C    12.0400  -30.3800
            187 C1x C    13.2300  -31.0800
            188 N1y N    10.8500  -28.3500
            189 C1x C    10.8500  -26.8800
            190 C1x C     9.5900  -26.1800
            191 C1x C     8.4000  -26.8800
            192 C1x C     8.4000  -28.3500
            193 C1x C     9.5900  -29.0500
            194 C8y C    24.2900  -32.9000
            195 N4y N    25.1300  -31.7800
            196 C1x C    24.2900  -30.6600
            197 C8y C    26.4600  -31.7800
            198 C8y C    27.1600  -32.9700
            199 C8y C    26.5300  -34.1600
            200 C8x C    25.0600  -34.1600
            201 C1z C    27.2300  -35.3500
            202 C7x C    28.5600  -35.3500
            203 O7x O    29.1900  -34.1600
            204 C1x C    28.4900  -32.9700
            205 O5x O    27.1600  -30.5200
            206 O6a O    29.2600  -36.1900
            207 C1b C    21.7700  -29.0500
            208 C1a C    20.5100  -28.3500
            209 C1b C    25.8300  -35.3500
            210 O7a O    27.2300  -36.8200
            211 C1a C    25.1300  -36.6100
            212 C7a C    28.4200  -37.5200
            213 C1b C    29.6100  -36.8200
            214 N1b N    30.8000  -37.5200
            215 C5a C    31.9900  -36.8200
            216 C1b C    33.1800  -37.5200
            217 O2a O    34.3700  -36.8200
            218 C1b C    35.5600  -37.5200
            219 C1b C    36.7500  -36.8200
            220 O6a O    28.4200  -38.9200
            221 O5a O    31.9900  -35.4200
            222 X   Cl   42.0700  -36.8200
            223 X   Cl   42.0700  -36.8200
            224 X   Cl   42.0700  -36.8200
            225 X   Cl   42.0700  -36.8200
BOND        248
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29    9  27 1
            30   27  28 1
            31   28  29 1
            32   10  29 1
            33   28  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   33  27 2
            43   30  38 2
            44   35  39 2
            45   11  40 1
            46   40  41 1
            47   34  42 1 #Down
            48   34  43 1 #Up
            49   42  44 1
            50   43  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   45  53 2
            59   48  54 2
            60   52  55 1
            61   55  56 1
            62   56   1 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   57  62 1
            69   60  63 1
            70   63  64 2
            71   64  65 1
            72   65  66 2
            73   61  66 1
            74   57  67 1
            75   67  68 1
            76   68  69 2
            77   68  70 1
            78   70  71 1
            79   71  72 1
            80   72  73 1
            81   73  74 1
            82   74  75 1
            83   70  75 1
            84   73  76 1
            85   76  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   80  81 1
            90   76  81 1
            91   64  82 1
            92   82  83 1
            93   83  84 1
            94   65  84 1
            95   83  85 1
            96   85  86 1
            97   86  87 2
            98   87  88 1
            99   87  89 1
            100  89  90 1
            101  90  91 1
            102  91  92 1
            103  86  92 1
            104  88  82 2
            105  85  93 2
            106  90  94 2
            107  89  95 1 #Down
            108  89  96 1 #Up
            109  95  97 1
            110  96  98 1
            111  98  99 1
            112  99 100 1
            113 100 101 1
            114 101 102 1
            115 102 103 1
            116 103 104 1
            117 104 105 1
            118  98 106 2
            119 101 107 2
            120 105 108 1
            121 108 109 1
            122 109   1 1
            123  66 110 1
            124 110 111 1
            125   1 112 1
            126   1 113 1
            127 113 114 1
            128 115 116 2
            129 116 117 1
            130 117 118 2
            131 118 119 1
            132 119 120 2
            133 115 120 1
            134 118 121 1
            135 121 122 2
            136 122 123 1
            137 123 124 2
            138 119 124 1
            139 115 125 1
            140 125 126 1
            141 126 127 2
            142 126 128 1
            143 128 129 1
            144 129 130 1
            145 130 131 1
            146 131 132 1
            147 132 133 1
            148 128 133 1
            149 131 134 1
            150 134 135 1
            151 135 136 1
            152 136 137 1
            153 137 138 1
            154 138 139 1
            155 134 139 1
            156 122 140 1
            157 140 141 1
            158 141 142 1
            159 123 142 1
            160 141 143 1
            161 143 144 1
            162 144 145 2
            163 145 146 1
            164 145 147 1
            165 147 148 1
            166 148 149 1
            167 149 150 1
            168 144 150 1
            169 146 140 2
            170 143 151 2
            171 148 152 2
            172 147 153 1 #Down
            173 147 154 1 #Up
            174 153 155 1
            175 154 156 1
            176 156 157 1
            177 157 158 1
            178 158 159 1
            179 159 160 1
            180 160 161 1
            181 161 162 1
            182 162 163 1
            183 156 164 2
            184 159 165 2
            185 163 114 1
            186 124 166 1
            187 166 167 1
            188 112 168 1
            189 169 170 2
            190 170 171 1
            191 171 172 2
            192 172 173 1
            193 173 174 2
            194 169 174 1
            195 172 175 1
            196 175 176 2
            197 176 177 1
            198 177 178 2
            199 173 178 1
            200 169 179 1
            201 179 180 1
            202 180 181 2
            203 180 182 1
            204 182 183 1
            205 183 184 1
            206 184 185 1
            207 185 186 1
            208 186 187 1
            209 182 187 1
            210 185 188 1
            211 188 189 1
            212 189 190 1
            213 190 191 1
            214 191 192 1
            215 192 193 1
            216 188 193 1
            217 176 194 1
            218 194 195 1
            219 195 196 1
            220 177 196 1
            221 195 197 1
            222 197 198 1
            223 198 199 2
            224 199 200 1
            225 199 201 1
            226 201 202 1
            227 202 203 1
            228 203 204 1
            229 198 204 1
            230 200 194 2
            231 197 205 2
            232 202 206 2
            233 178 207 1
            234 207 208 1
            235 201 209 1 #Down
            236 201 210 1 #Up
            237 209 211 1
            238 210 212 1
            239 212 213 1
            240 213 214 1
            241 214 215 1
            242 215 216 1
            243 216 217 1
            244 217 218 1
            245 218 219 1
            246 212 220 2
            247 215 221 2
            248 219 168 1
BRACKET     1    31.7800  -28.7000   31.7800  -25.6900
            1    35.2800  -25.6900   35.2800  -28.7000
            1  n
  ORIGINAL  1   50  51  52
  REPEAT    1 
            2    42.7700  -29.7500   42.7700  -26.7400
            2    46.2700  -26.7400   46.2700  -29.7500
            2  n
  ORIGINAL  2  103 104 105
  REPEAT    2 
            3    41.0900  -20.3000   41.0900  -17.4300
            3    44.6600  -17.4300   44.6600  -20.3000
            3  n
  ORIGINAL  3  161 162 163
  REPEAT    3 
            4    33.6700  -38.7800   33.6700  -35.1400
            4    37.0300  -35.1400   37.0300  -38.7800
            4  n
  ORIGINAL  4  217 218 219
  REPEAT    4 
            5    40.2500  -38.0100   40.2500  -35.8400
            5    43.6800  -35.8400   43.6800  -38.0100
            5  4
  ORIGINAL  5  222
  REPEAT    5  223 224 225
///
ENTRY       D10423                      Drug
NAME        Ilorasertib (USAN)
FORMULA     C25H21FN6O2S
EXACT_MASS  488.1431
MOL_WEIGHT  488.5366
EFFICACY    Antineoplastic, Aurora kinase (serine/threonine kinase) inhibitor
TARGET      AURK [HSA:6790 9212 6795] [KO:K11481 K11479 K11480]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            SRC [HSA:6714] [KO:K05704]
DBLINKS     CAS: 1227939-82-3
            PubChem: 172232516
ATOM        35
            1   C8x C    25.2000  -20.5100
            2   C8y C    25.2000  -21.9100
            3   C8x C    26.3900  -22.6100
            4   C8y C    27.6500  -21.9100
            5   C8x C    27.6500  -20.5100
            6   C8x C    26.3900  -19.8100
            7   X   F    28.8400  -22.6100
            8   N1b N    24.0100  -22.6100
            9   C5a C    22.8200  -21.9100
            10  N1b N    21.6300  -22.6100
            11  C8y C    20.4400  -21.9100
            12  O5a O    22.8200  -20.5100
            13  C8x C    20.4400  -20.5100
            14  C8x C    19.1800  -19.8100
            15  C8y C    17.9900  -20.5100
            16  C8x C    17.9900  -21.9100
            17  C8x C    19.1800  -22.6100
            18  C8y C    16.8000  -19.8100
            19  C8y C    13.3000  -20.7200
            20  C8x C    13.3000  -22.1200
            21  N5x N    14.4900  -22.8200
            22  C8y C    15.7500  -22.1200
            23  C8y C    15.7500  -20.7200
            24  C8y C    14.4900  -20.0200
            25  C8x C    16.1700  -18.4800
            26  S2x S    14.7700  -18.6200
            27  N1a N    16.9400  -22.8200
            28  N4y N    10.7800  -18.2000
            29  C8x C    11.1300  -19.6000
            30  C8y C    12.5300  -19.6000
            31  C8x C    13.0200  -18.2700
            32  N5x N    11.9700  -17.4300
            33  C1b C     9.5900  -17.5000
            34  C1b C     8.4000  -18.2000
            35  O1a O     7.2100  -17.5000
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   23  18 1
            27   25  26 1
            28   24  26 1
            29   22  27 1
            30   25  18 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   28  32 1
            36   30  19 1
            37   33  28 1
            38   33  34 1
            39   34  35 1
///
ENTRY       D10424                      Drug
NAME        Lasmiditan succinate (JAN/USAN);
            lasmiditan hemisuccinate;
            Reyvow (TN)
FORMULA     (C19H18F3N3O2)2. C4H6O4
EXACT_MASS  872.2968
MOL_WEIGHT  872.8087
REMARK      Therapeutic category: 1190
            ATC code: N02CC08
            Chemical structure group: DG01332
            Product (DG01332): D10424<JP/US>
EFFICACY    Antimigraine, Hydroxytryptamine receptor agonist
COMMENT     Treatment of acute migraine
TARGET      HTR1F [HSA:3355] [KO:K04153]
INTERACTION  
DBLINKS     CAS: 439239-92-6
            PubChem: 172232517
ATOM        62
            1   C8x C     6.1654  -16.8064
            2   C8y C     6.1654  -18.2070
            3   C8x C     7.4259  -18.9072
            4   C8y C     8.6163  -18.2070
            5   C8y C     8.6163  -16.8064
            6   C8y C     7.4259  -16.1062
            7   X   F     9.8068  -18.9072
            8   N1b N    11.0673  -16.8064
            9   C5a C     9.8068  -16.1062
            10  C8y C    12.2577  -16.1762
            11  N5x N    13.4481  -16.8064
            12  C8y C    14.6386  -16.1062
            13  C8x C    14.6386  -14.7056
            14  C8x C    13.4481  -14.0054
            15  C8x C    12.2577  -14.7757
            16  C5a C    15.8991  -16.8064
            17  C1y C    17.0895  -16.1062
            18  C1x C    17.0895  -14.7056
            19  O5a O    15.8991  -18.2070
            20  C1x C    18.2800  -16.8064
            21  C1x C    19.5404  -16.1062
            22  N1y N    19.5404  -14.7056
            23  C1x C    18.2800  -14.0054
            24  C1a C    20.7309  -14.0054
            25  O5a O     9.8068  -14.7056
            26  X   F     4.9750  -18.9072
            27  X   F     7.4259  -14.7056
            28  C6a C    25.3526  -15.5460
            29  C1b C    26.5431  -16.2462
            30  O6a O    24.0922  -16.2462
            31  O6a O    25.3526  -14.0754
            32  C1b C    27.7335  -15.5460
            33  C6a C    28.9240  -16.1762
            34  O6a O    30.1144  -15.5460
            35  O6a O    28.9240  -17.6468
            36  C8x C     6.1654  -16.8064
            37  C8y C     6.1654  -18.2070
            38  C8x C     7.4259  -18.9072
            39  C8y C     8.6163  -18.2070
            40  C8y C     8.6163  -16.8064
            41  C8y C     7.4259  -16.1062
            42  X   F     7.4259  -14.7056
            43  C5a C     9.8068  -16.1062
            44  N1b N    11.0673  -16.8064
            45  C8y C    12.2577  -16.1762
            46  N5x N    13.4481  -16.8064
            47  C8y C    14.6386  -16.1062
            48  C8x C    14.6386  -14.7056
            49  C8x C    13.4481  -14.0054
            50  C8x C    12.2577  -14.7757
            51  C5a C    15.8991  -16.8064
            52  C1y C    17.0895  -16.1062
            53  C1x C    17.0895  -14.7056
            54  C1x C    18.2800  -14.0054
            55  N1y N    19.5404  -14.7056
            56  C1x C    19.5404  -16.1062
            57  C1x C    18.2800  -16.8064
            58  C1a C    20.7309  -14.0054
            59  O5a O    15.8991  -18.2070
            60  O5a O     9.8068  -14.7056
            61  X   F     9.8068  -18.9072
            62  X   F     4.9750  -18.9072
BOND        65
            1    28  29 1
            2    28  30 1
            3    28  31 2
            4    29  32 1
            5    32  33 1
            6    33  34 1
            7    33  35 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    4   7 1
            15    8   9 1
            16    5   9 1
            17    8  10 1
            18   10  11 2
            19   11  12 1
            20   12  13 2
            21   13  14 1
            22   14  15 2
            23   10  15 1
            24   12  16 1
            25   16  17 1
            26   17  18 1
            27   16  19 2
            28   17  20 1
            29   20  21 1
            30   21  22 1
            31   22  23 1
            32   18  23 1
            33   22  24 1
            34    9  25 2
            35    2  26 1
            36    6  27 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   39  40 1
            41   40  41 2
            42   36  41 1
            43   39  61 1
            44   44  43 1
            45   40  43 1
            46   44  45 1
            47   45  46 2
            48   46  47 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52   45  50 1
            53   47  51 1
            54   51  52 1
            55   52  53 1
            56   51  59 2
            57   52  57 1
            58   57  56 1
            59   56  55 1
            60   55  54 1
            61   53  54 1
            62   55  58 1
            63   43  60 2
            64   37  62 1
            65   41  42 1
BRACKET     1     2.1000  -20.9300    2.1000   -8.8200
            1    22.4700   -8.8200   22.4700  -20.9300
            1  2
  ORIGINAL  1    1   2   3   4   5   6  27   9   8  10  11  12  13  14  15  16
            1   17  18  23  22  21  20  24  19  25   7  26
  REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58  59  60  61  62
///
ENTRY       D10425                      Drug
NAME        Lomibuvir (USAN/INN)
FORMULA     C25H35NO4S
EXACT_MASS  445.2287
MOL_WEIGHT  445.6147
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1026785-55-6
            PubChem: 172232518
ATOM        31
            1   C1a C     7.4200  -19.8100
            2   C1d C     8.8200  -19.8100
            3   C1a C     8.8200  -21.2100
            4   C1a C     8.8200  -18.4100
            5   C3b C    10.2200  -19.8100
            6   C3b C    11.6200  -19.8100
            7   C8y C    13.0200  -19.8100
            8   C8x C    13.8600  -20.9300
            9   C8y C    15.1900  -20.5100
            10  C8y C    15.1900  -19.1100
            11  S2x S    13.8600  -18.6900
            12  N1c N    16.3800  -21.2100
            13  C1y C    17.5700  -20.5100
            14  C5a C    16.3800  -22.6100
            15  O5a O    15.1900  -23.3100
            16  C1y C    17.5700  -23.3100
            17  C1x C    17.5700  -24.7100
            18  C1x C    18.8300  -25.4100
            19  C1y C    20.0200  -24.7100
            20  C1x C    20.0200  -23.3100
            21  C1x C    18.8300  -22.6100
            22  C1x C    18.7600  -21.2100
            23  C1x C    20.0200  -20.5100
            24  C1y C    20.0200  -19.1100
            25  C1x C    18.7600  -18.4100
            26  C1x C    17.5700  -19.1100
            27  O1a O    21.2100  -18.4100
            28  C1a C    21.2100  -25.4100
            29  C6a C    15.5400  -17.7800
            30  O6a O    16.9400  -17.4300
            31  O6a O    14.5600  -16.7300
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 3
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    7  11 1
            12    9  12 1
            13   13  12 1 #Up
            14   12  14 1
            15   14  15 2
            16   16  14 1 #Up
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   13  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   13  26 1
            29   24  27 1 #Down
            30   19  28 1 #Down
            31   29  30 2
            32   29  10 1
            33   29  31 1
///
ENTRY       D10426                      Drug
NAME        Pimasertib (USAN/INN)
FORMULA     C15H15FIN3O3
EXACT_MASS  431.0142
MOL_WEIGHT  431.2008
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      Chemical structure group: DG01410
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
DBLINKS     CAS: 1236699-92-5
            PubChem: 172232519
            PDB-CCD: QOA
ATOM        23
            1   C8x C    16.2704  -13.3901
            2   C8x C    16.2704  -14.7939
            3   C8y C    17.4861  -15.4957
            4   C8y C    18.7018  -14.7939
            5   C8x C    18.7018  -13.3901
            6   C8y C    17.4861  -12.6882
            7   X   I    17.4861  -11.2847
            8   N1b N    17.4861  -16.8993
            9   C8y C    16.2536  -17.6111
            10  C8x C    15.0463  -16.9141
            11  N5x N    13.8307  -17.6160
            12  C8x C    13.8308  -19.0198
            13  C8x C    15.0379  -19.7167
            14  C8y C    16.2536  -19.0148
            15  C5a C    17.4776  -19.7215
            16  N1b N    18.6890  -19.0222
            17  C1b C    19.8732  -19.7059
            18  C1c C    21.0709  -19.0142
            19  C1b C    22.2619  -19.7019
            20  O1a O    23.4562  -19.0121
            21  O5a O    17.4774  -21.1107
            22  X   F    19.9362  -15.5068
            23  O1a O    21.0710  -17.6017
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  21 2
            23    4  22 1
            24   18  23 1 #Down
///
ENTRY       D10427                      Drug
NAME        Etirinotecan pegol tetratriflutate (USAN)
FORMULA     C153H176N20O36(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n. (C2HF3O2)4
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
REMARK      ATC code: L01CE03
            Chemical structure group: DG01267
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
TARGET      TOP1 [HSA:7150] [KO:K03163]
INTERACTION  
DBLINKS     CAS: 1193151-12-0
            PubChem: 172232520
ATOM        249
            1   C1d C    34.3700  -14.2100
            2   C8y C    11.4800   -7.2100
            3   C8x C    11.4800   -8.6100
            4   C8x C    12.6700   -9.3100
            5   C8y C    13.8600   -8.6100
            6   C8y C    13.8600   -7.2100
            7   C8x C    12.6700   -6.5100
            8   N5x N    15.1200   -9.3100
            9   C8y C    16.3100   -8.6100
            10  C8y C    16.3100   -7.2100
            11  C8y C    15.1200   -6.5100
            12  O7a O    10.2200   -6.5100
            13  C7a C     9.0300   -7.2100
            14  O6a O     9.0300   -8.6100
            15  N1y N     7.8400   -6.5100
            16  C1x C     7.8400   -5.1800
            17  C1x C     6.5800   -4.4800
            18  C1y C     5.3900   -5.1800
            19  C1x C     5.3900   -6.5100
            20  C1x C     6.5800   -7.2100
            21  N1y N     4.2000   -4.4800
            22  C1x C     4.2000   -3.0100
            23  C1x C     2.9400   -2.3100
            24  C1x C     1.7500   -3.0100
            25  C1x C     1.7500   -4.4800
            26  C1x C     2.9400   -5.1800
            27  C8y C    17.6400   -9.0300
            28  N4y N    18.4800   -7.9100
            29  C1x C    17.6400   -6.7900
            30  C8y C    19.8100   -7.9100
            31  C8y C    20.5100   -9.1000
            32  C8y C    19.8800  -10.2900
            33  C8x C    18.4100  -10.2900
            34  C1z C    20.5800  -11.4800
            35  C7x C    21.9100  -11.4800
            36  O7x O    22.5400  -10.2900
            37  C1x C    21.8400   -9.1000
            38  O5x O    20.5100   -6.6500
            39  O6a O    22.6100  -12.3200
            40  C1b C    15.1200   -5.1800
            41  C1a C    13.8600   -4.4800
            42  C1b C    19.1800  -11.4800
            43  O7a O    20.5800  -12.9500
            44  C1a C    18.4800  -12.7400
            45  C7a C    21.7700  -13.6500
            46  C1b C    22.9600  -12.9500
            47  N1b N    24.1500  -13.6500
            48  C5a C    25.3400  -12.9500
            49  C1b C    26.5300  -13.6500
            50  O2a O    27.7200  -12.9500
            51  C1b C    28.9100  -13.6500
            52  C1b C    30.1000  -12.9500
            53  O6a O    21.7700  -15.0500
            54  O5a O    25.3400  -11.5500
            55  O2a O    31.2900  -13.6500
            56  C1b C    32.4800  -12.9500
            57  C8y C    57.1900  -20.2300
            58  C8x C    57.1900  -18.8300
            59  C8x C    56.0000  -18.2000
            60  C8y C    54.8100  -18.9000
            61  C8y C    54.8100  -20.3000
            62  C8x C    56.0000  -21.0000
            63  N5x N    53.5500  -18.2000
            64  C8y C    52.3600  -18.9000
            65  C8y C    52.3600  -20.3000
            66  C8y C    53.5500  -21.0000
            67  O7a O    58.4500  -20.8600
            68  C7a C    59.6400  -20.1600
            69  O6a O    59.6400  -18.7600
            70  N1y N    60.9000  -20.8600
            71  C1x C    60.9000  -22.1900
            72  C1x C    62.1600  -22.8200
            73  C1y C    63.2800  -22.1200
            74  C1x C    63.2800  -20.7900
            75  C1x C    62.0900  -20.0900
            76  N1y N    64.5400  -22.8200
            77  C1x C    64.5400  -24.2900
            78  C1x C    65.8700  -24.9900
            79  C1x C    66.9900  -24.2200
            80  C1x C    66.9900  -22.7500
            81  C1x C    65.8000  -22.1200
            82  C8y C    51.0300  -18.5500
            83  N4y N    50.1900  -19.6700
            84  C1x C    51.0300  -20.7900
            85  C8y C    48.8600  -19.6700
            86  C8y C    48.1600  -18.4800
            87  C8y C    48.7900  -17.2900
            88  C8x C    50.2600  -17.2900
            89  C1z C    48.0200  -16.1700
            90  C7x C    46.6900  -16.1700
            91  O7x O    46.1300  -17.3600
            92  C1x C    46.8300  -18.4800
            93  O5x O    48.1600  -20.9300
            94  O6a O    45.9900  -15.3300
            95  C1b C    49.4200  -16.1000
            96  O7a O    48.0200  -14.6300
            97  C1a C    50.1200  -14.8400
            98  C7a C    46.8300  -14.0000
            99  C1b C    45.6400  -14.7000
            100 N1b N    44.4500  -14.0700
            101 C5a C    43.2600  -14.7700
            102 C1b C    42.0700  -14.0700
            103 O2a O    40.8800  -14.8400
            104 C1b C    39.6900  -14.1400
            105 C1b C    38.5000  -14.8400
            106 O6a O    46.8300  -12.6000
            107 O5a O    43.2600  -16.1700
            108 O2a O    37.3100  -14.1400
            109 C1b C    36.1200  -14.9100
            110 C1b C    53.5500  -22.4000
            111 C1a C    54.7400  -23.1000
            112 C1b C    34.3700  -23.0300
            113 C1b C    34.3700   -5.1800
            114 O2a O    35.5600   -4.4800
            115 C8y C    55.4400  -10.5700
            116 C8x C    55.4400   -9.1700
            117 C8x C    54.2500   -8.5400
            118 C8y C    53.0600   -9.2400
            119 C8y C    53.0600  -10.6400
            120 C8x C    54.2500  -11.3400
            121 N5x N    51.8000   -8.5400
            122 C8y C    50.6100   -9.2400
            123 C8y C    50.6100  -10.6400
            124 C8y C    51.8000  -11.3400
            125 O7a O    56.7000  -11.2000
            126 C7a C    57.8900  -10.5000
            127 O6a O    57.8900   -9.1000
            128 N1y N    59.0800  -11.2000
            129 C1x C    59.1500  -12.5300
            130 C1x C    60.4100  -13.1600
            131 C1y C    61.6000  -12.4600
            132 C1x C    61.6000  -11.1300
            133 C1x C    60.3400  -10.4300
            134 N1y N    62.7900  -13.1600
            135 C1x C    62.7900  -14.6300
            136 C1x C    64.1200  -15.3300
            137 C1x C    65.2400  -14.5600
            138 C1x C    65.2400  -13.0900
            139 C1x C    64.0500  -12.4600
            140 C8y C    49.2800   -8.8900
            141 N4y N    48.4400  -10.0100
            142 C1x C    49.2800  -11.1300
            143 C8y C    47.1100  -10.0100
            144 C8y C    46.4100   -8.8200
            145 C8y C    47.0400   -7.6300
            146 C8x C    48.5100   -7.6300
            147 C1z C    46.2700   -6.5100
            148 C7x C    44.9400   -6.5100
            149 O7x O    44.3800   -7.7000
            150 C1x C    45.0800   -8.8200
            151 O5x O    46.4100  -11.2700
            152 O6a O    44.2400   -5.6700
            153 C1b C    47.6700   -6.4400
            154 O7a O    46.2700   -4.9700
            155 C1a C    48.3700   -5.1800
            156 C7a C    45.0800   -4.3400
            157 C1b C    43.8900   -5.0400
            158 N1b N    42.7000   -4.4100
            159 C5a C    41.5100   -5.1100
            160 C1b C    40.3200   -4.4100
            161 O2a O    39.1300   -5.1800
            162 C1b C    37.9400   -4.4800
            163 C1b C    36.7500   -5.1800
            164 O6a O    45.0800   -2.9400
            165 O5a O    41.5100   -6.5100
            166 C1b C    51.8000  -12.7400
            167 C1a C    52.9900  -13.4400
            168 O2a O    33.1800  -23.7300
            169 C8y C    13.3700  -17.2900
            170 C8x C    13.3700  -18.6900
            171 C8x C    14.5600  -19.3900
            172 C8y C    15.7500  -18.6900
            173 C8y C    15.7500  -17.2900
            174 C8x C    14.5600  -16.5900
            175 N5x N    17.0100  -19.3900
            176 C8y C    18.2000  -18.6900
            177 C8y C    18.2000  -17.2900
            178 C8y C    17.0100  -16.5900
            179 O7a O    12.1100  -16.5900
            180 C7a C    10.9200  -17.2900
            181 O6a O    10.9200  -18.6900
            182 N1y N     9.7300  -16.5900
            183 C1x C     9.7300  -15.2600
            184 C1x C     8.4700  -14.5600
            185 C1y C     7.2800  -15.2600
            186 C1x C     7.2800  -16.5900
            187 C1x C     8.4700  -17.2900
            188 N1y N     6.0900  -14.5600
            189 C1x C     6.0900  -13.0900
            190 C1x C     4.8300  -12.3900
            191 C1x C     3.6400  -13.0900
            192 C1x C     3.6400  -14.5600
            193 C1x C     4.8300  -15.2600
            194 C8y C    19.5300  -19.1100
            195 N4y N    20.3700  -17.9900
            196 C1x C    19.5300  -16.8700
            197 C8y C    21.7000  -17.9900
            198 C8y C    22.4000  -19.1800
            199 C8y C    21.7700  -20.3700
            200 C8x C    20.3000  -20.3700
            201 C1z C    22.4700  -21.5600
            202 C7x C    23.8000  -21.5600
            203 O7x O    24.4300  -20.3700
            204 C1x C    23.7300  -19.1800
            205 O5x O    22.4000  -16.7300
            206 O6a O    24.5000  -22.4000
            207 C1b C    17.0100  -15.2600
            208 C1a C    15.7500  -14.5600
            209 C1b C    21.0700  -21.5600
            210 O7a O    22.4700  -23.0300
            211 C1a C    20.3700  -22.8200
            212 C7a C    23.6600  -23.7300
            213 C1b C    24.8500  -23.0300
            214 N1b N    26.0400  -23.7300
            215 C5a C    27.2300  -23.0300
            216 C1b C    28.4200  -23.7300
            217 O2a O    29.6100  -23.0300
            218 C1b C    30.8000  -23.7300
            219 C1b C    31.9900  -23.0300
            220 O6a O    23.6600  -25.1300
            221 O5a O    27.2300  -21.6300
            222 X   F    38.4300  -23.0300
            223 C1d C    39.8300  -23.0300
            224 X   F    39.8300  -21.6300
            225 X   F    39.8300  -24.4300
            226 C6a C    41.2300  -23.0300
            227 O6a O    41.9300  -24.2424
            228 O6a O    41.9300  -21.8176
            229 X   F    38.4300  -23.0300
            230 C1d C    39.8300  -23.0300
            231 X   F    39.8300  -21.6300
            232 X   F    39.8300  -24.4300
            233 C6a C    41.2300  -23.0300
            234 O6a O    41.9300  -24.2424
            235 O6a O    41.9300  -21.8176
            236 X   F    38.4300  -23.0300
            237 C1d C    39.8300  -23.0300
            238 X   F    39.8300  -21.6300
            239 X   F    39.8300  -24.4300
            240 C6a C    41.2300  -23.0300
            241 O6a O    41.9300  -24.2424
            242 O6a O    41.9300  -21.8176
            243 X   F    38.4300  -23.0300
            244 C1d C    39.8300  -23.0300
            245 X   F    39.8300  -21.6300
            246 X   F    39.8300  -24.4300
            247 C6a C    41.2300  -23.0300
            248 O6a O    41.9300  -24.2424
            249 O6a O    41.9300  -21.8176
BOND        272
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29    9  27 1
            30   27  28 1
            31   28  29 1
            32   10  29 1
            33   28  30 1
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   33  27 2
            43   30  38 2
            44   35  39 2
            45   11  40 1
            46   40  41 1
            47   34  42 1 #Down
            48   34  43 1 #Up
            49   42  44 1
            50   43  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   45  53 2
            59   48  54 2
            60   52  55 1
            61   55  56 1
            62   56   1 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   57  62 1
            69   60  63 1
            70   63  64 2
            71   64  65 1
            72   65  66 2
            73   61  66 1
            74   57  67 1
            75   67  68 1
            76   68  69 2
            77   68  70 1
            78   70  71 1
            79   71  72 1
            80   72  73 1
            81   73  74 1
            82   74  75 1
            83   70  75 1
            84   73  76 1
            85   76  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   80  81 1
            90   76  81 1
            91   64  82 1
            92   82  83 1
            93   83  84 1
            94   65  84 1
            95   83  85 1
            96   85  86 1
            97   86  87 2
            98   87  88 1
            99   87  89 1
            100  89  90 1
            101  90  91 1
            102  91  92 1
            103  86  92 1
            104  88  82 2
            105  85  93 2
            106  90  94 2
            107  89  95 1 #Down
            108  89  96 1 #Up
            109  95  97 1
            110  96  98 1
            111  98  99 1
            112  99 100 1
            113 100 101 1
            114 101 102 1
            115 102 103 1
            116 103 104 1
            117 104 105 1
            118  98 106 2
            119 101 107 2
            120 105 108 1
            121 108 109 1
            122 109   1 1
            123  66 110 1
            124 110 111 1
            125   1 112 1
            126   1 113 1
            127 113 114 1
            128 115 116 2
            129 116 117 1
            130 117 118 2
            131 118 119 1
            132 119 120 2
            133 115 120 1
            134 118 121 1
            135 121 122 2
            136 122 123 1
            137 123 124 2
            138 119 124 1
            139 115 125 1
            140 125 126 1
            141 126 127 2
            142 126 128 1
            143 128 129 1
            144 129 130 1
            145 130 131 1
            146 131 132 1
            147 132 133 1
            148 128 133 1
            149 131 134 1
            150 134 135 1
            151 135 136 1
            152 136 137 1
            153 137 138 1
            154 138 139 1
            155 134 139 1
            156 122 140 1
            157 140 141 1
            158 141 142 1
            159 123 142 1
            160 141 143 1
            161 143 144 1
            162 144 145 2
            163 145 146 1
            164 145 147 1
            165 147 148 1
            166 148 149 1
            167 149 150 1
            168 144 150 1
            169 146 140 2
            170 143 151 2
            171 148 152 2
            172 147 153 1 #Down
            173 147 154 1 #Up
            174 153 155 1
            175 154 156 1
            176 156 157 1
            177 157 158 1
            178 158 159 1
            179 159 160 1
            180 160 161 1
            181 161 162 1
            182 162 163 1
            183 156 164 2
            184 159 165 2
            185 163 114 1
            186 124 166 1
            187 166 167 1
            188 112 168 1
            189 169 170 2
            190 170 171 1
            191 171 172 2
            192 172 173 1
            193 173 174 2
            194 169 174 1
            195 172 175 1
            196 175 176 2
            197 176 177 1
            198 177 178 2
            199 173 178 1
            200 169 179 1
            201 179 180 1
            202 180 181 2
            203 180 182 1
            204 182 183 1
            205 183 184 1
            206 184 185 1
            207 185 186 1
            208 186 187 1
            209 182 187 1
            210 185 188 1
            211 188 189 1
            212 189 190 1
            213 190 191 1
            214 191 192 1
            215 192 193 1
            216 188 193 1
            217 176 194 1
            218 194 195 1
            219 195 196 1
            220 177 196 1
            221 195 197 1
            222 197 198 1
            223 198 199 2
            224 199 200 1
            225 199 201 1
            226 201 202 1
            227 202 203 1
            228 203 204 1
            229 198 204 1
            230 200 194 2
            231 197 205 2
            232 202 206 2
            233 178 207 1
            234 207 208 1
            235 201 209 1 #Down
            236 201 210 1 #Up
            237 209 211 1
            238 210 212 1
            239 212 213 1
            240 213 214 1
            241 214 215 1
            242 215 216 1
            243 216 217 1
            244 217 218 1
            245 218 219 1
            246 212 220 2
            247 215 221 2
            248 219 168 1
            249 222 223 1
            250 223 224 1
            251 223 225 1
            252 223 226 1
            253 226 227 1
            254 226 228 2
            255 229 230 1
            256 230 231 1
            257 230 232 1
            258 230 233 1
            259 233 234 1
            260 233 235 2
            261 236 237 1
            262 237 238 1
            263 237 239 1
            264 237 240 1
            265 240 241 1
            266 240 242 2
            267 243 244 1
            268 244 245 1
            269 244 246 1
            270 244 247 1
            271 247 248 1
            272 247 249 2
BRACKET     1    27.0200  -14.9100   27.0200  -11.9000
            1    30.5200  -11.9000   30.5200  -14.9100
            1  n
  ORIGINAL  1   50  51  52
  REPEAT    1 
            2    38.0100  -15.9600   38.0100  -12.9500
            2    41.5100  -12.9500   41.5100  -15.9600
            2  n
  ORIGINAL  2  103 104 105
  REPEAT    2 
            3    36.3300   -6.5100   36.3300   -3.6400
            3    39.8300   -3.6400   39.8300   -6.5100
            3  n
  ORIGINAL  3  161 162 163
  REPEAT    3 
            4    28.9100  -24.9900   28.9100  -21.3500
            4    32.2700  -21.3500   32.2700  -24.9900
            4  n
  ORIGINAL  4  217 218 219
  REPEAT    4 
            5    37.2400  -25.1300   37.2400  -20.7900
            5    43.3300  -20.7900   43.3300  -25.1300
            5  4
  ORIGINAL  5  222 223 224 225 226 227 228
  REPEAT    5  229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244
            5  245 246 247 248 249
///
ENTRY       D10428                      Drug
NAME        Tenofovir alafenamide (USAN/INN)
  ABBR      TAF
FORMULA     C21H29N6O5P
EXACT_MASS  476.1937
MOL_WEIGHT  476.4659
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      ATC code: J05AF13
            Chemical structure group: DG01223
            Product (DG01223): D01982<JP/US> D10605<JP/US>
            Product (mixture): D10755<JP/US> D10835<JP/US> D10836<JP/US> D11039<JP/US> D11382<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
COMMENT     Active form of prodrug: Tenofovir [CPD:C17407]
TARGET      HBV reverse transcriptase [KO:K21037]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 379270-37-8
            PubChem: 172232521
            ChEBI: 90926
ATOM        33
            1   N5x N    22.5400  -22.2600
            2   C8x C    22.5400  -23.7300
            3   N5x N    21.3500  -24.4300
            4   C8y C    20.0900  -23.7300
            5   C8y C    20.0900  -22.2600
            6   C8y C    21.3500  -21.5600
            7   N4y N    18.7600  -24.1500
            8   C8x C    17.9900  -23.0300
            9   N5x N    18.7600  -21.8400
            10  N1a N    21.3500  -20.1600
            11  C1b C    18.7600  -25.5500
            12  C1c C    17.5700  -26.2500
            13  O2a O    16.3100  -25.5500
            14  C1b C    15.2600  -26.2500
            15  P1a P    14.0000  -25.5500
            16  C1a C    17.5700  -27.5800
            17  O2b O    12.7400  -24.8500
            18  O3b O    14.7000  -24.2900
            19  N1b N    12.8800  -26.7400
            20  C8y C    11.3400  -24.8500
            21  C8x C    10.6400  -23.6376
            22  C8x C     9.2400  -23.6376
            23  C8x C     8.5400  -24.8500
            24  C8x C     9.2400  -26.0624
            25  C8x C    10.6400  -26.0624
            26  C1c C    12.8800  -28.1400
            27  C7a C    11.6676  -28.8400
            28  C1a C    14.0924  -28.8400
            29  O7a O    10.4721  -28.1496
            30  O6a O    11.6675  -30.2398
            31  C1c C     9.2847  -28.8351
            32  C1a C     8.0935  -28.1471
            33  C1a C     9.2845  -30.2398
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1 #Up
            18   15  17 1 #Up
            19   15  18 2
            20   15  19 1 #Down
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   19  26 1
            29   26  27 1
            30   26  28 1 #Up
            31   27  29 1
            32   27  30 2
            33   29  31 1
            34   31  32 1
            35   31  33 1
///
ENTRY       D10429                      Drug
NAME        Tergenpumatucel-L (USAN)
EFFICACY    Antineoplastic
COMMENT     Cellular therapy product
            Immunotherapy for the treatment of lung carcinoma
TARGET      A3GALT2 [HSA:127550] [KO:K20736]
DBLINKS     PubChem: 172232522
///
ENTRY       D10430                      Drug
NAME        Treprostinil diolamine (USAN);
            Orenitram (TN)
FORMULA     C23H34O5. C4H11NO2
EXACT_MASS  495.3196
MOL_WEIGHT  495.6487
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      ATC code: B01AC21
            Chemical structure group: DG00161
            Product (DG00161): D06213<JP/US> D10430<US>
EFFICACY    Antihypertensive, Prostaglandin I2 receptor agonist
  DISEASE   Pulmonary arterial hypertension [DS:H01621]
COMMENT     Prostacycline derivative
            Treatment of pulmonary arterial hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 830354-48-8
            PubChem: 172232523
ATOM        35
            1   N1b N    33.9271  -15.3198
            2   C1b C    32.6679  -16.0194
            3   C1b C    35.1164  -16.0194
            4   C1b C    31.4787  -15.3198
            5   C1b C    36.3056  -15.3198
            6   O1a O    30.2895  -16.0194
            7   O1a O    37.5648  -16.0194
            8   C1x C    16.8700  -18.6900
            9   C1y C    17.6400  -19.9500
            10  C1y C    18.9700  -19.4600
            11  C1y C    18.9700  -18.0600
            12  C1y C    17.6400  -17.5700
            13  C1b C    20.1600  -20.2300
            14  C1b C    21.3500  -19.4600
            15  C1c C    22.5400  -20.2300
            16  C1b C    23.7300  -19.4600
            17  O1a O    22.5400  -21.6300
            18  C1b C    24.9900  -20.2300
            19  C1b C    26.1800  -19.4600
            20  C1b C    27.3700  -20.2300
            21  C1a C    28.5600  -19.4600
            22  O1a O    17.1500  -21.2800
            23  C1x C    20.0200  -17.1500
            24  C8y C    19.8100  -15.7500
            25  C8y C    18.4800  -15.2600
            26  C1x C    17.4300  -16.1700
            27  C8x C    20.8600  -14.9100
            28  C8x C    20.6500  -13.5100
            29  C8x C    19.3200  -13.0200
            30  C8y C    18.2700  -13.9300
            31  O2a O    17.0800  -13.2300
            32  C1b C    15.8900  -13.9300
            33  C6a C    14.7000  -13.2300
            34  O6a O    13.4400  -13.9300
            35  O6a O    14.7000  -11.8300
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    8  12 1
            12   10  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    9  22 1 #Down
            22   11  23 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   12  26 1 #Down
            27   24  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   25  30 2
            32   31  30 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 2
///
ENTRY       D10431                      Drug
NAME        Ulodesine (USAN)
FORMULA     C12H16N4O3
EXACT_MASS  264.1222
MOL_WEIGHT  264.2804
REMARK      Chemical structure group: DG01881
EFFICACY    Gout suppressant
COMMENT     Treatment of gout
TARGET      PNP [HSA:4860] [KO:K03783]
DBLINKS     CAS: 548486-59-5
            PubChem: 172232524
            PDB-CCD: DIH
ATOM        19
            1   C8y C    15.6800  -18.2700
            2   C8y C    15.6800  -19.6700
            3   N5x N    16.8924  -20.3700
            4   C8x C    18.1049  -19.6700
            5   N4x N    18.1049  -18.2700
            6   C8y C    16.8924  -17.5700
            7   N4x N    14.3485  -17.8374
            8   C8x C    13.5256  -18.9700
            9   C8y C    14.3485  -20.1026
            10  O5x O    16.8924  -16.1702
            11  C1b C    13.9197  -21.4222
            12  N1y N    12.5606  -21.7111
            13  C1x C    11.4980  -20.7539
            14  C1y C    10.2594  -21.4687
            15  C1y C    10.5564  -22.8677
            16  C1x C    11.9786  -23.0174
            17  C1b C     9.0139  -20.9141
            18  O1a O     7.8844  -21.7347
            19  O1a O     9.6144  -23.9132
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    6  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   14  17 1 #Up
            20   17  18 1
            21   15  19 1 #Down
///
ENTRY       D10432                      Drug
NAME        Ulodesine succinate (USAN);
            Ulodesine hemisuccinate monohydrate
FORMULA     (C12H16N4O3)2. C4H6O4. 2H2O
EXACT_MASS  682.2922
MOL_WEIGHT  682.6795
REMARK      Chemical structure group: DG01881
EFFICACY    Gout suppressant
COMMENT     Treatment of gout
TARGET      PNP [HSA:4860] [KO:K03783]
DBLINKS     CAS: 1095173-41-3
            PubChem: 172232525
ATOM        48
            1   C8y C    21.6300  -20.4400
            2   C8y C    21.6300  -21.8400
            3   N5x N    22.8900  -22.5400
            4   C8x C    24.0800  -21.8400
            5   N4x N    24.0800  -20.4400
            6   C8y C    22.8900  -19.7400
            7   N4x N    20.3000  -20.0200
            8   C8x C    19.5300  -21.1400
            9   C8y C    20.3000  -22.2600
            10  O5x O    22.8900  -18.3400
            11  C1b C    19.8800  -23.5900
            12  N1y N    18.5500  -23.8700
            13  C1x C    17.5000  -22.9600
            14  C1y C    16.2400  -23.6600
            15  C1y C    16.5200  -25.0600
            16  C1x C    17.9900  -25.2000
            17  C1b C    14.9800  -23.1000
            18  O1a O    13.8600  -23.9400
            19  O1a O    15.6100  -26.1100
            20  O6a O    30.1000  -22.0500
            21  C6a C    31.3600  -21.3500
            22  C1b C    32.5500  -22.0500
            23  C1b C    33.7400  -21.3500
            24  C6a C    34.9300  -22.0500
            25  O6a O    36.1900  -21.3500
            26  O6a O    31.3600  -19.9500
            27  O6a O    34.9300  -23.4500
            28  O0  O    39.5500  -21.3500
            29  O0  O    39.5500  -22.6100
            30  C8y C    21.6300  -20.4400
            31  C8y C    21.6300  -21.8400
            32  N5x N    22.8900  -22.5400
            33  C8x C    24.0800  -21.8400
            34  N4x N    24.0800  -20.4400
            35  C8y C    22.8900  -19.7400
            36  O5x O    22.8900  -18.3400
            37  C8y C    20.3000  -22.2600
            38  C8x C    19.5300  -21.1400
            39  N4x N    20.3000  -20.0200
            40  C1b C    19.8800  -23.5900
            41  N1y N    18.5500  -23.8700
            42  C1x C    17.5000  -22.9600
            43  C1y C    16.2400  -23.6600
            44  C1y C    16.5200  -25.0600
            45  C1x C    17.9900  -25.2000
            46  O1a O    15.6100  -26.1100
            47  C1b C    14.9800  -23.1000
            48  O1a O    13.8600  -23.9400
BOND        49
            1    20  21 1
            2    21  22 1
            3    22  23 1
            4    23  24 1
            5    24  25 1
            6    21  26 2
            7    24  27 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 1
            13    1   6 1
            14    1   7 1
            15    7   8 1
            16    8   9 2
            17    2   9 1
            18    6  10 2
            19    9  11 1
            20   11  12 1
            21   12  13 1
            22   13  14 1
            23   14  15 1
            24   15  16 1
            25   12  16 1
            26   14  17 1 #Up
            27   17  18 1
            28   15  19 1 #Down
            29   30  31 2
            30   31  32 1
            31   32  33 2
            32   33  34 1
            33   34  35 1
            34   30  35 1
            35   30  39 1
            36   39  38 1
            37   38  37 2
            38   31  37 1
            39   35  36 2
            40   37  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   41  45 1
            47   43  47 1 #Up
            48   47  48 1
            49   44  46 1 #Down
BRACKET     1    11.4800  -28.2100   11.4800  -15.6800
            1    27.3000  -15.6800   27.3000  -28.2100
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  11  12  13  14  15  16
            1   19  17  18
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48
///
ENTRY       D10433                      Drug
NAME        Vibegron (JAN/USAN);
            Beova (TN);
            Gemtesa (TN)
FORMULA     C26H28N4O3
EXACT_MASS  444.2161
MOL_WEIGHT  444.5255
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2590
            Product: D10433<JP/US>
EFFICACY    Antidysuria, beta3-Adrenergic receptor agonist
COMMENT     Treatment of overactive bladder
TARGET      ADRB3 [HSA:155] [KO:K04143]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 1190389-15-1
            PubChem: 172232526
            ChEBI: 142418
ATOM        33
            1   C5a C    25.5500  -16.4500
            2   N1b N    24.3600  -15.7500
            3   C8y C    23.1700  -16.4500
            4   C8x C    21.9800  -15.7500
            5   C8x C    20.7200  -16.4500
            6   C8y C    20.7200  -17.8500
            7   C8x C    21.9100  -18.5500
            8   C8x C    23.1700  -17.8500
            9   C1b C    19.5300  -18.5500
            10  C1y C    18.3400  -17.8500
            11  C1x C    17.9200  -16.5200
            12  C1x C    16.5200  -16.5200
            13  C1y C    16.0300  -17.8500
            14  N1x N    17.1500  -18.6900
            15  C1c C    14.8400  -18.5500
            16  C8y C    13.6500  -17.8500
            17  C8x C    13.6500  -16.4500
            18  C8x C    12.3900  -15.7500
            19  C8x C    11.2000  -16.4500
            20  C8x C    11.2000  -17.8500
            21  C8x C    12.3900  -18.5500
            22  O1a O    14.8400  -19.9500
            23  C1y C    26.7400  -15.7500
            24  O5a O    25.5500  -17.8500
            25  C8x C    30.8700  -15.0500
            26  C8x C    30.5200  -16.3800
            27  C8y C    29.1200  -16.7300
            28  N4y N    28.1400  -15.7500
            29  C8y C    28.5600  -14.3500
            30  N5x N    29.9600  -14.0700
            31  O5x O    28.7700  -18.0600
            32  C1x C    26.3200  -14.4900
            33  C1x C    27.3700  -13.5800
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     6   9 1
            10   10   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1 #Up
            15   10  14 1
            16   15  16 1
            17   15  13 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   15  22 1 #Down
            25   23   1 1 #Down
            26    1  24 2
            27   25  26 2
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   27  31 2
            34   28  23 1
            35   32  33 1
            36   29  33 1
            37   32  23 1
///
ENTRY       D10434                      Drug
NAME        Vintafolide (USAN/INN)
FORMULA     C86H109N21O26S2
EXACT_MASS  1915.7294
MOL_WEIGHT  1917.0408
CLASS       Antineoplastic
             DG01965  Vinca alkaloid antineoplastic
REMARK      ATC code: L01CA06
EFFICACY    Antineoplastic, Folate receptor agonist
COMMENT     Vinca alkaloid derivative
TARGET      FOLR [HSA:2348 2350 2352] [KO:K13649]
INTERACTION  
DBLINKS     CAS: 742092-03-1
            PubChem: 172232527
ATOM        135
            1   C1z C    19.6610  -22.4606
            2   C1y C    20.7805  -21.7609
            3   C1y C    19.6610  -23.7201
            4   C8y C    17.4219  -22.4606
            5   C1x C    18.8213  -21.3410
            6   C1z C    21.9001  -22.4606
            7   N1y N    20.7805  -20.4314
            8   C1z C    20.7805  -24.4198
            9   N1y N    18.5414  -24.4198
            10  C8y C    17.4219  -23.7201
            11  C8x C    16.3024  -21.7609
            12  C1x C    19.4511  -20.4314
            13  C1y C    21.9001  -23.7201
            14  C2x C    23.0896  -21.7609
            15  C1b C    23.0196  -23.0903
            16  C1x C    21.9001  -19.8017
            17  C5a C    21.6901  -25.5393
            18  O1a O    20.2907  -26.3090
            19  C8x C    16.3024  -24.4198
            20  C8y C    15.1828  -22.4606
            21  O1a O    24.0692  -24.2798
            22  C2x C    23.0896  -20.4314
            23  C1a C    24.1391  -22.4606
            24  N1b N    21.6901  -26.8688
            25  C8y C    15.1828  -23.7201
            26  C1z C    12.6638  -20.0815
            27  O2a O    14.0633  -24.3498
            28  C8y C    11.5443  -19.3119
            29  C1x C    13.9233  -19.3119
            30  C7a C    12.3140  -21.3410
            31  C1a C    12.9437  -23.7201
            32  C8y C    11.5443  -17.9824
            33  C1y C    13.9233  -18.0524
            34  O7a O    10.8446  -21.8308
            35  O6a O    13.1536  -22.3906
            36  C1x C    10.8446  -16.8629
            37  C1x C    12.8038  -17.4226
            38  C1x C    15.1128  -17.2127
            39  C1a C    10.0049  -23.2303
            40  C1x C    11.6143  -15.8833
            41  N1y N    12.8038  -16.1632
            42  C1z C    15.0429  -16.0932
            43  C1x C    13.9233  -15.3935
            44  C1b C    16.5822  -16.5830
            45  O1a O    15.8825  -14.7637
            46  C1a C    17.6318  -15.9532
            47  O5a O    23.0196  -25.0495
            48  C8y C     9.4452  -18.6821
            49  N4x N    10.2149  -19.8716
            50  C8y C    10.2149  -17.5626
            51  C8x C     9.5151  -16.2331
            52  C8x C     8.1157  -16.2331
            53  C8x C     7.4160  -17.4226
            54  C8x C     8.1857  -18.6821
            55  N1b N    22.8797  -27.5685
            56  C7a C    24.0692  -26.8688
            57  O7a O    25.2587  -27.5685
            58  O6a O    24.0692  -25.4693
            59  C1b C    26.4482  -26.8688
            60  C1b C    27.6377  -27.5685
            61  S3a S    28.8272  -26.8688
            62  S3a S    30.0167  -27.5685
            63  C1b C    31.2062  -26.8688
            64  C1c C    32.3957  -27.5685
            65  N1b N    33.5853  -26.8688
            66  C6a C    32.3957  -28.9679
            67  C5a C    34.7748  -27.5685
            68  C1c C    35.9643  -26.8688
            69  O5a O    34.7748  -28.9679
            70  N1b N    37.1538  -27.5685
            71  C1b C    35.9643  -25.4693
            72  C5a C    38.3433  -26.8688
            73  C1c C    39.5328  -27.5685
            74  O5a O    38.3433  -25.4693
            75  N1b N    40.7223  -26.8688
            76  C1b C    39.5328  -28.9679
            77  O6a O    31.2062  -29.6676
            78  C6a C    34.7748  -24.7696
            79  O6a O    33.5853  -25.4693
            80  O6a O    34.7748  -23.3702
            81  C6a C    38.3433  -29.6676
            82  O6a O    37.1538  -28.9679
            83  O6a O    38.3433  -31.0670
            84  C5a C    41.9118  -27.5685
            85  C1c C    43.1013  -26.8688
            86  O5a O    41.9118  -28.9679
            87  N1b N    44.2909  -27.5685
            88  C1b C    43.1013  -25.4693
            89  C1b C    41.9118  -24.7696
            90  C1b C    41.9118  -23.3702
            91  N1b N    40.7223  -22.6705
            92  C2c C    39.5328  -23.3702
            93  N1a N    38.3433  -22.6705
            94  N2a N    39.5328  -24.7696
            95  C5a C    45.4804  -26.8688
            96  C1c C    46.6699  -27.5685
            97  O5a O    45.4804  -25.4693
            98  N1b N    47.8594  -26.8688
            99  C1b C    46.6699  -28.9679
            100 C6a C    45.4804  -29.6676
            101 O6a O    44.2909  -28.9679
            102 O6a O    45.4804  -31.0670
            103 C5a C    49.0489  -27.5685
            104 C1b C    50.2384  -26.8688
            105 O5a O    49.0489  -28.9679
            106 C1b C    51.4279  -27.5685
            107 C1c C    52.6174  -26.8688
            108 N1b N    53.8069  -27.5685
            109 C6a C    52.6174  -25.4693
            110 O6a O    51.4279  -24.7696
            111 C5a C    54.9965  -26.8688
            112 C8y C    56.1860  -27.5685
            113 O5a O    54.9965  -25.4693
            114 C8x C    56.1860  -28.9679
            115 C8x C    57.4455  -29.6676
            116 C8y C    58.6350  -28.9679
            117 C8x C    58.6350  -27.5685
            118 C8x C    57.4455  -26.8688
            119 N1b N    59.8245  -29.6676
            120 C1b C    61.0140  -28.9679
            121 C8y C    62.2035  -29.6676
            122 C8x C    62.2035  -31.0670
            123 N5x N    63.4630  -31.7667
            124 C8y C    64.6525  -31.0670
            125 C8y C    64.6525  -29.6676
            126 N5x N    63.4630  -28.9679
            127 N5x N    65.8420  -31.7667
            128 C8y C    67.1015  -31.0670
            129 N4x N    67.1015  -29.6676
            130 C8y C    65.8420  -28.9679
            131 O6a O    53.8069  -24.7696
            132 O5x O    65.8420  -27.5685
            133 N1a N    68.2910  -31.7667
            134 C1a C    17.5618  -25.3994
            135 O6a O    33.6270  -29.6721
BOND        146
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18   10  19 1
            19   11  20 2
            20   13  21 1 #Up
            21   14  22 2
            22   15  23 1
            23   17  24 1
            24   19  25 2
            25   26  20 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1
            31   28  32 2
            32   29  33 1
            33   30  34 1
            34   30  35 2
            35   32  36 1
            36   33  37 1 #Down
            37   33  38 1
            38   34  39 1
            39   36  40 1
            40   41  37 1 #Down
            41   38  42 1
            42   41  43 1
            43   42  44 1 #Down
            44   42  45 1 #Up
            45   44  46 1
            46    7  12 1
            47    8  13 1
            48    9  10 1
            49   16  22 1
            50   20  25 1
            51   40  41 1
            52   42  43 1
            53   17  47 2
            54   48  49 1
            55   49  28 1
            56   32  50 1
            57   48  50 1
            58   50  51 2
            59   51  52 1
            60   52  53 2
            61   53  54 1
            62   48  54 2
            63   24  55 1
            64   55  56 1
            65   56  57 1
            66   56  58 2
            67   57  59 1
            68   59  60 1
            69   60  61 1
            70   61  62 1
            71   62  63 1
            72   63  64 1
            73   64  65 1
            74   64  66 1 #Down
            75   65  67 1
            76   67  68 1
            77   67  69 2
            78   68  70 1
            79   68  71 1 #Down
            80   70  72 1
            81   72  73 1
            82   72  74 2
            83   73  75 1
            84   73  76 1 #Up
            85   66  77 1
            86   71  78 1
            87   78  79 1
            88   78  80 2
            89   76  81 1
            90   81  82 1
            91   81  83 2
            92   75  84 1
            93   84  85 1
            94   84  86 2
            95   85  87 1
            96   85  88 1 #Down
            97   88  89 1
            98   89  90 1
            99   90  91 1
            100  91  92 1
            101  92  93 1
            102  92  94 2
            103  87  95 1
            104  95  96 1
            105  95  97 2
            106  96  98 1
            107  96  99 1 #Up
            108  99 100 1
            109 100 101 1
            110 100 102 2
            111  98 103 1
            112 103 104 1
            113 103 105 2
            114 104 106 1
            115 106 107 1
            116 107 108 1
            117 107 109 1 #Up
            118 109 110 1
            119 108 111 1
            120 111 112 1
            121 111 113 2
            122 112 114 2
            123 114 115 1
            124 115 116 2
            125 116 117 1
            126 117 118 2
            127 112 118 1
            128 116 119 1
            129 119 120 1
            130 120 121 1
            131 121 122 1
            132 122 123 2
            133 123 124 1
            134 124 125 2
            135 125 126 1
            136 121 126 2
            137 124 127 1
            138 127 128 2
            139 128 129 1
            140 129 130 1
            141 125 130 1
            142 109 131 2
            143 130 132 2
            144 128 133 1
            145   9 134 1
            146  66 135 2
///
ENTRY       D10435                      Drug
NAME        Acorafloxacin (USAN);
            Avarofloxacin
FORMULA     C21H23F2N3O4
EXACT_MASS  419.1657
MOL_WEIGHT  419.4218
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01626
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 878592-87-1
            PubChem: 172232528
ATOM        30
            1   C8y C    32.7600  -22.1200
            2   O2a O    34.0200  -24.2200
            3   C1y C    36.4700  -24.2200
            4   C8y C    34.0200  -22.8200
            5   C8y C    32.7600  -20.7200
            6   C8x C    34.0200  -20.0200
            7   N4y N    36.4700  -22.8200
            8   C8y C    35.2100  -22.1200
            9   C8y C    35.2100  -20.7900
            10  C8y C    36.4700  -20.0900
            11  C8y C    37.6600  -20.7200
            12  C8x C    37.6600  -22.1200
            13  C6a C    38.8500  -20.0200
            14  O6a O    38.8500  -18.6200
            15  O6a O    40.1100  -20.7200
            16  O5x O    36.4700  -18.6900
            17  X   F    31.5700  -20.0200
            18  C1x C    35.7700  -25.4100
            19  C1x C    37.1700  -25.4100
            20  N1y N    31.5700  -22.8200
            21  C1x C    31.5700  -24.2200
            22  C1x C    30.3800  -24.9200
            23  C1x C    29.1200  -24.2200
            24  C2y C    29.1200  -22.8200
            25  C1x C    30.3800  -22.1200
            26  C1a C    32.7600  -24.9200
            27  C2c C    27.9134  -22.1100
            28  X   F    26.7037  -22.7953
            29  C1b C    27.9249  -20.7200
            30  N1a N    26.7221  -20.0122
BOND        33
            1     1   5 1
            2     5   6 2
            3     6   9 1
            4     2   4 1
            5     7   3 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   10  16 2
            16    8   4 1
            17    5  17 1
            18    4   1 2
            19   18  19 1
            20   19   3 1
            21   18   3 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    2  26 1
            30   24  27 2
            31   27  28 1
            32   27  29 1
            33   29  30 1
///
ENTRY       D10436                      Drug
NAME        Cebranopadol (USAN/INN)
FORMULA     C24H27FN2O
EXACT_MASS  378.2107
MOL_WEIGHT  378.4824
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
EFFICACY    Analgesic, Nociceptin receptor agonist, Opioid receptor agonist
COMMENT     Treatment of pain
TARGET      OPRL1 [HSA:4987] [KO:K04216]
            OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 863513-91-1
            PubChem: 172232529
ATOM        28
            1   O2x O    25.4800  -24.7800
            2   C1x C    25.4800  -26.1800
            3   C1x C    26.6700  -26.8800
            4   C8y C    27.9300  -26.1800
            5   C8y C    27.9300  -24.7800
            6   C1z C    26.6700  -24.0800
            7   C8y C    29.2600  -26.6000
            8   C8y C    30.0300  -25.4800
            9   N4x N    29.2600  -24.3600
            10  C8x C    31.4300  -25.4800
            11  C8x C    32.1300  -26.6700
            12  C8y C    31.4300  -27.8600
            13  C8x C    30.0300  -27.8600
            14  C1x C    27.8600  -23.3800
            15  C1x C    27.8600  -21.9800
            16  C1x C    25.4100  -23.3800
            17  X   F    32.1251  -29.0753
            18  C1x C    25.3869  -21.9802
            19  C1z C    26.6046  -21.2500
            20  N1c N    27.7993  -20.5577
            21  C8y C    25.3935  -20.5698
            22  C1a C    29.0153  -21.2571
            23  C1a C    27.7969  -19.1800
            24  C8x C    25.3771  -19.1804
            25  C8x C    24.1565  -18.4947
            26  C8x C    22.9524  -19.2089
            27  C8x C    22.9688  -20.5984
            28  C8x C    24.1894  -21.2840
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     6   5 1 #Up
            6     6   1 1 #Down
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13   7 2
            16    6  14 1
            17   14  15 1
            18    6  16 1
            19   12  17 1
            20   16  18 1
            21   18  19 1
            22   15  19 1
            23   19  20 1 #Up
            24   19  21 1 #Down
            25   20  22 1
            26   20  23 1
            27   21  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   21  28 1
///
ENTRY       D10437                      Drug
NAME        Galunisertib (USAN)
FORMULA     C22H19N5O
EXACT_MASS  369.159
MOL_WEIGHT  369.4192
EFFICACY    Antineoplastic
TARGET      TGFBR1 [HSA:7046] [KO:K04674]
DBLINKS     CAS: 700874-72-2
            PubChem: 172232530
            ChEBI: 137064
ATOM        28
            1   C8x C    10.0100  -14.7000
            2   C8y C    10.0100  -16.1000
            3   C8x C    11.2224  -16.8000
            4   C8y C    12.4349  -16.1000
            5   C8y C    12.4349  -14.7000
            6   C8x C    11.2224  -14.0000
            7   C8y C    13.6473  -16.8000
            8   C8x C    14.8597  -16.1000
            9   C8x C    14.8597  -14.7000
            10  N5x N    13.6473  -14.0000
            11  C5a C     8.7976  -16.8000
            12  N1a N     7.6021  -16.1096
            13  O5a O     8.7975  -18.1998
            14  C8y C    13.6473  -18.2000
            15  C8y C    12.5164  -19.0216
            16  N4y N    12.9484  -20.3510
            17  N5x N    14.3462  -20.3510
            18  C8y C    14.7782  -19.0216
            19  C1x C    11.1186  -19.0216
            20  C1x C    10.6866  -20.3511
            21  C1x C    11.8175  -21.1727
            22  C8y C    16.0968  -18.5933
            23  N5x N    17.1522  -19.5435
            24  C8y C    18.4837  -19.1107
            25  C8x C    18.7747  -17.7413
            26  C8x C    17.7192  -16.7912
            27  C8x C    16.3878  -17.2239
            28  C1a C    19.5218  -20.0453
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   11  13 2
            15    7  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   18  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   22  27 1
            32   24  28 1
///
ENTRY       D10438                      Drug
NAME        Guselkumab (USAN);
            Guselkumab (genetical recombination) (JAN);
            Tremfya (TN)
FORMULA     C6402H9864N1676O1994S42
EXACT_MASS  143471.0249
MOL_WEIGHT  143559.5844
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLKI SCKGSGYSFS NYWIGWVRQM PGKGLEWMGI IDPSNSYTRY
            SPSFQGQVTI SADKSISTAY LQWSSLKASD TAMYYCARWY YKPFDVWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSRDELTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            QSVLTQPPSV SGAPGQRVTI SCTGSSSNIG SGYDVHWYQQ LPGTAPKLLI YGNSKRPSGV
            PDRFSGSKSG TSASLAITGL QSEDEADYYC ASWTDGLSLV VFGGGTKLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H144-H200, H220-L216, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'216, H'261-H'321, H'367-H'425, L22-L90, L139-L198, L'22-L'90, L'139-L'198; Modified residue: L1, L'1 Q=pyroglutamic acid [CPD:C01879]; Glycosylation site: Asn-297, Asn-297'')
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC16
            Product: D10438<JP/US>
EFFICACY    Antipsoriatic, Anti-IL-23 antibody
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     Monoclonal antibody
            Treatment of inflammatory diseases, psoriasis
TARGET      IL23A [HSA:51561] [KO:K05426]
INTERACTION  
DBLINKS     CAS: 1350289-85-8
            PubChem: 172232531
///
ENTRY       D10439                      Drug
NAME        Imgatuzumab (USAN/INN)
FORMULA     C6434H9942N1718O2016S44
EXACT_MASS  144937.5966
MOL_WEIGHT  145026.9443
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGFTFT DYKIHWVRQA PGQGLEWMGY FNPNSGYSTY
            AQKFQGRVTI TADKSTSTAY MELSSLRSED TAVYYCARLS PGGYYVMDAW GQGTTVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIN NYLNWYQQKP GKAPKRLIYN TNNLQTGVPS
            RFSGSGSGTE FTLTISSLQP EDFATYYCLQ HNSFPTFGQG TKLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L213, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'213, H'264-H'324, H'370-H'428, L23-L88, L133-L'193, L'23-L'88, L'133-L'193; Glycosylation site: H300, H'300)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-epidermal growth factor receptor antibody
COMMENT     Monoclonal antibody
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 959963-46-3
            PubChem: 172232532
///
ENTRY       D10440                      Drug
NAME        Lampalizumab (USAN/INN)
FORMULA     C2068H3214N546O676S13
EXACT_MASS  46929.0273
MOL_WEIGHT  46957.7444
SEQUENCE    (Heavy chain)
            EVQLVQSGPE LKKPGASVKV SCKASGYTFT NYGMNWVRQA PGQGLEWMGW INTYTGETTY
            ADDFKGRFVF SLDTSVSTAY LQISSLKAED TAVYYCEREG GVNNWGQGTL VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THT
            (Light chain)
            DIQVTQSPSS LSASVGDRVT ITCITSTDID DDMNWYQQKP GKVPKLLISG GNTLRPGVPS
            RFSGSGSGTD FTLTISSLQP EDVATYYCLQ SDSLPYTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H142-H198, H218-L214, L23-L88, L134-L194)
  TYPE      Peptide
EFFICACY    Aging-related macular degeneration therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of geographic atrophy secondary to age-related macular degeneration
TARGET      CFD [HSA:1675] [KO:K01334]
DBLINKS     CAS: 1278466-20-8
            PubChem: 172232533
///
ENTRY       D10441                      Drug
NAME        Latanoprostene bunod (USAN/INN);
            Vyzulta (TN)
FORMULA     C27H41NO8
EXACT_MASS  507.2832
MOL_WEIGHT  507.6163
CLASS       Hormonal agent
             DG01961  Prostaglandin derivative
              DG01960  Prostaglandin F derivative
            Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EE06
            Product: D10441<US>
EFFICACY    Antiglaucoma, Prostaglandin F receptor agonist
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     prostaglandin F2-alpha [DR:D00081] derivative
TARGET      PTGFR [HSA:5737] [KO:K04262]
INTERACTION  
DBLINKS     CAS: 860005-21-6
            PubChem: 172232534
            ChEBI: 177703
ATOM        36
            1   C1y C    10.6293  -14.0559
            2   C1y C    10.6293  -15.4590
            3   C1y C     9.2262  -13.6349
            4   C1b C    11.8220  -13.3543
            5   C1y C     9.2963  -15.8799
            6   C1b C    11.8220  -16.1606
            7   C1x C     8.4545  -14.7574
            8   C2b C    13.0147  -14.0559
            9   O1a O     8.8754  -17.2831
            10  C1b C    13.0147  -15.4590
            11  C1c C    14.2775  -16.1606
            12  C1b C    15.4701  -15.4590
            13  O1a O    14.2775  -17.5637
            14  C1b C    16.7330  -16.1606
            15  C8y C    16.7330  -17.5637
            16  C8x C    17.9256  -18.2653
            17  C8x C    17.9256  -19.6684
            18  C8x C    16.7330  -20.3700
            19  C8x C    15.4701  -19.6684
            20  C8x C    15.4701  -18.2653
            21  O1a O     8.7351  -12.3019
            22  C2b C    14.4178  -14.0559
            23  C1b C    15.6105  -13.3543
            24  C1b C    16.8031  -14.0559
            25  C1b C    17.9958  -13.3543
            26  C7a C    19.1885  -14.0559
            27  O7a O    20.3811  -13.3543
            28  C1b C    21.5738  -14.0559
            29  C1b C    22.7665  -13.3543
            30  O6a O    19.1885  -15.4590
            31  C1b C    23.9873  -14.0459
            32  C1b C    25.1713  -13.3493
            33  O2a O    26.3795  -14.0338
            34  N2b N    27.5533  -13.3434 #+
            35  O3a O    28.7664  -14.0309 #-
            36  O3a O    27.6120  -11.9512
BOND        37
            1    12  14 1
            2     5   7 1
            3    14  15 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1 #Up
            9    15  16 2
            10   16  17 1
            11   17  18 2
            12   18  19 1
            13   19  20 2
            14   20  15 1
            15    3   7 1
            16    4   8 1
            17    5   9 1 #Down
            18    6  10 1
            19   10  11 1
            20   11  12 1
            21   11  13 1 #Down
            22    3  21 1 #Down
            23    8  22 2
            24   23  24 1
            25   23  22 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   26  30 2
            32   29  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   34  36 2
///
ENTRY       D10442                      Drug
NAME        Ledipasvir (USAN)
FORMULA     C49H54F2N8O6
EXACT_MASS  888.4134
MOL_WEIGHT  888.9999
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      Chemical structure group: DG01818
            Product (mixture): D10578<JP/US>
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of chronic hepatitis C infection
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1256388-51-8
            PubChem: 172232535
            ChEBI: 85089
ATOM        65
            1   C8y C    19.0400  -16.7300
            2   C8y C    19.4600  -18.1300
            3   C8y C    20.8600  -18.1300
            4   C8y C    21.2800  -16.8000
            5   C1z C    20.1600  -15.9600
            6   C8x C    21.7000  -19.1800
            7   C8x C    23.1000  -18.9700
            8   C8y C    23.5900  -17.6400
            9   C8x C    22.6800  -16.5900
            10  C8x C    17.6400  -16.4500
            11  C8y C    16.7300  -17.4300
            12  C8x C    17.0800  -18.7600
            13  C8x C    18.4800  -19.1100
            14  X   F    21.2100  -14.9800
            15  X   F    19.1800  -14.9800
            16  C8x C    24.7800  -15.5400
            17  C8y C    24.7800  -16.9400
            18  C8x C    25.9700  -17.6400
            19  C8y C    27.2300  -16.9400
            20  C8y C    27.2300  -15.5400
            21  C8x C    25.9700  -14.8400
            22  N5x N    28.5600  -17.3600
            23  C8y C    29.3300  -16.2400
            24  N4x N    28.5600  -15.1200
            25  C1y C    30.7300  -16.2400
            26  C1y C    31.4300  -17.4300
            27  C1x C    32.8300  -17.4300
            28  C1x C    33.5300  -16.2400
            29  C1y C    32.8300  -15.0500
            30  N1y N    31.4300  -15.0500
            31  C5a C    30.7300  -13.8600
            32  O5a O    29.3300  -13.8600
            33  C1c C    31.4300  -12.6700
            34  C1c C    32.8300  -12.6700
            35  N1b N    30.7300  -11.4800
            36  C1a C    33.5300  -13.8600
            37  C1a C    33.5300  -11.4800
            38  C7a C    29.3300  -11.4800
            39  O7a O    28.6300  -10.2900
            40  O6a O    28.6300  -12.6700
            41  C1a C    27.2300  -10.2900
            42  C1x C    31.6400  -15.9600
            43  N4x N    13.5800  -15.6800
            44  C8y C    13.1600  -17.0100
            45  N5x N    14.2800  -17.8500
            46  C8y C    15.4000  -17.0100
            47  C8x C    14.9800  -15.6800
            48  C1y C    11.8300  -17.4300
            49  C1x C    10.5000  -16.9400
            50  C1z C     9.6600  -18.0600
            51  C1x C    10.5000  -19.2500
            52  N1y N    11.8300  -18.8300
            53  C5a C    12.9500  -19.6700
            54  O5a O    14.2100  -19.1100
            55  C1c C    12.9500  -21.0700
            56  C1c C    11.7600  -21.7700
            57  C1a C    10.5700  -21.0700
            58  C1a C    11.7600  -23.1700
            59  N1b N    14.1400  -21.7700
            60  C7a C    15.4000  -21.0700
            61  O7a O    16.5900  -21.8400
            62  O6a O    15.4000  -19.6700
            63  C1a C    17.7800  -21.1400
            64  C1x C     8.4700  -18.8300
            65  C1x C     8.4700  -17.4300
BOND        74
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    2  13 2
            16    5  14 1
            17    5  15 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   20  24 1
            28   25  23 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   30  31 1
            36   31  32 2
            37   33  31 1
            38   33  34 1 #Up
            39   33  35 1
            40   34  36 1
            41   34  37 1
            42   35  38 1
            43   38  39 1
            44   38  40 2
            45   39  41 1
            46   26  42 1 #Up
            47   29  42 1 #Up
            48   17   8 1
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   46  47 2
            53   43  47 1
            54   46  11 1
            55   48  44 1 #Up
            56   48  49 1
            57   49  50 1
            58   50  51 1
            59   51  52 1
            60   48  52 1
            61   52  53 1
            62   53  54 2
            63   55  53 1
            64   55  56 1 #Up
            65   56  57 1
            66   56  58 1
            67   55  59 1
            68   59  60 1
            69   60  61 1
            70   60  62 2
            71   61  63 1
            72   64  50 1
            73   65  64 1
            74   50  65 1
///
ENTRY       D10443                      Drug
NAME        Liafensine (USAN)
FORMULA     C24H22N4
EXACT_MASS  366.1844
MOL_WEIGHT  366.4583
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 1198790-53-2
            PubChem: 172232536
            ChEBI: 177531
ATOM        28
            1   C8y C    14.3431  -11.3289
            2   N5x N    14.3431  -12.7277
            3   N5x N    15.5545  -13.4271
            4   C8y C    16.7660  -12.7277
            5   C8x C    16.7660  -11.3289
            6   C8x C    15.5545  -10.6295
            7   C8y C    17.9960  -13.4381
            8   C8x C    17.9957  -14.8258
            9   C8x C    19.2070  -15.5255
            10  C8y C    20.4186  -14.8264
            11  C8y C    20.4189  -13.4387
            12  C8x C    19.2076  -12.7390
            13  C1y C    21.6297  -15.5260
            14  C1x C    22.8413  -14.8269
            15  N1y N    22.8416  -13.4392
            16  C1x C    21.6304  -12.7396
            17  C1a C    24.0840  -12.7220
            18  N1a N    13.1318  -10.6295
            19  C8y C    21.6294  -16.9240
            20  C8x C    20.4104  -17.6274
            21  C8y C    20.4100  -19.0274
            22  C8y C    21.6223  -19.7277
            23  C8x C    22.8413  -19.0244
            24  C8x C    22.8417  -17.6244
            25  C8x C    19.1974  -19.7271
            26  C8x C    19.1970  -21.1271
            27  C8x C    20.4093  -21.8274
            28  C8x C    21.6219  -21.1277
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   15  17 1
            20    1  18 1
            21   13  19 1 #Up
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   21  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   22  28 1
///
ENTRY       D10444                      Drug
NAME        Lirilumab (USAN/INN)
FORMULA     C6452H9918N1698O2030S46
EXACT_MASS  145137.2203
MOL_WEIGHT  145226.9339
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS FYAISWVRQA PGQGLEWMGG FIPIFGAANY
            AQKFQGRVTI TADESTSTAY MELSSLRSDD TAVYYCARIP SGSYYYDYDM DVWGQGTTVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNHYT QKSLSLSLG
            (Light chain)
            EIVLTQSPVT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWMYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H137-L214, H150-H206, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'137-L'214, H'150-H'206, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194; Modified residue: H1', H1' Q=pyroglutamic acid [CPD:C01879]; Glycosylation site: H300, H'300)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-KIR antibody
COMMENT     Monoclonal antibody
            Solid and hematological cancers
TARGET      KIR2DL (CD158) [HSA:3802 3803 3804] [KO:K07981]
DBLINKS     CAS: 1000676-41-4
            PubChem: 172232537
///
ENTRY       D10445                      Drug
NAME        Lubabegron (USAN)
FORMULA     C29H29N3O3S
EXACT_MASS  499.193
MOL_WEIGHT  499.6239
REMARK      Chemical structure group: DG01841
EFFICACY    Veterinary
COMMENT     Reduces environmental gas emissions per unit of beef yield
DBLINKS     CAS: 391920-32-4
            PubChem: 172232538
ATOM        36
            1   C8x C     8.9704  -14.7193
            2   C8x C     8.9704  -16.1216
            3   C8y C    10.1848  -16.8227
            4   C8y C    11.3992  -16.1216
            5   C8x C    11.3992  -14.7193
            6   C8x C    10.1848  -14.0182
            7   C8y C    10.1848  -18.2248
            8   S2x S     9.0357  -19.0599
            9   C8x C     9.4748  -20.4109
            10  C8x C    10.8953  -20.4107
            11  C8x C    11.3341  -19.0597
            12  O2a O    12.6324  -16.8337
            13  C1b C    13.8395  -16.1369
            14  C1c C    15.0237  -16.8208
            15  C1b C    16.2197  -16.1304
            16  N1b N    17.4095  -16.8175
            17  C1d C    18.6026  -16.1287
            18  C1b C    19.7939  -16.8166
            19  C8y C    20.9862  -16.1282
            20  C8x C    22.1780  -16.8164
            21  C8x C    23.3924  -16.1154
            22  C8y C    23.3925  -14.7131
            23  C8x C    22.2007  -14.0249
            24  C8x C    20.9864  -14.7259
            25  O2a O    24.6202  -14.0042
            26  C8y C    25.8297  -14.7026
            27  N5x N    25.8301  -16.1212
            28  C8x C    27.0447  -16.8220
            29  C8x C    28.2590  -16.1206
            30  C8x C    28.2586  -14.7020
            31  C8y C    27.0440  -14.0011
            32  C3b C    27.0438  -12.6160
            33  O1a O    15.0237  -18.2248
            34  C1a C    17.3653  -15.4141
            35  C1a C    19.7999  -15.4372
            36  N3a N    27.0438  -11.2160
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    7  11 2
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   31  32 1
            36   14  33 1 #Down
            37   17  34 1
            38   17  35 1
            39   32  36 3
///
ENTRY       D10446                      Drug
NAME        Margetuximab (USAN);
            Margetuximab-cmkb;
            Margenza (TN)
FORMULA     C6484H10010N1726O2024S42
EXACT_MASS  145782.1685
MOL_WEIGHT  145871.938
SEQUENCE    (Heavy chain)
            QVQLQQSGPE LVKPGASLKL SCTASGFNIK DTYIHWVKQR PEQGLEWIGR IYPTNGYTRY
            DPKFQDKATI TADTSSNTAY LQVSRLTSED TAVYYCSRWG GDGFYAMDYW GQGASVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELVGG
            PSVFLLPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPPEEQYN
            STLRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPLV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIVMTQSHKF MSTSVGDRVS ITCKASQDVN TAVAWYQQKP GHSPKLLIYS ASFRYTGVPD
            RFTGSRSGTD FTFTISSVQA EDLAVYYCQQ HYTTPPTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H'22-H'96, L23-L88, L'23-L'88, L134-L194, L'134-L'194, H147-H203, H'147-H'203, H223-L214, H'223-L'214, H229-H'229, H232-H'232, H264-H324, H'264-H'324, H370-H428, H'370-H'428; Glycosylation site: Asn-H300, Asn-H'300)
  TYPE      Peptide
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      Product: D10446<US>
EFFICACY    Antineoplastic, Anti-HER2 antibody
  DISEASE   Breast cancer (HER2 positive) [DS:H00031]
COMMENT     Monoclonal antibody
TARGET      ERBB2* (HER2, CD340) [HSA_VAR:2064v1] [HSA:2064] [KO:K05083]
INTERACTION  
DBLINKS     CAS: 1350624-75-7
            PubChem: 172232539
///
ENTRY       D10447                      Drug
NAME        Pegbovigrastim (USAN)
FORMULA     C859H1370N236O248S9 . [C2H4O]n
SEQUENCE    TPLGPARSLP QSFLLKCLEQ VRKIQADGAE LQERLCAAHK LCHPEELMLL RHSLGIPQAP
            LSSCSSQSLQ LTSCLNQLHG GLFLYQGLLQ ALAGISPELA PTLDTLQLDV TDFATNIWLQ
            MEDLGAAPAV QPFQGAMPTF TSAFQRRAGG VLVASQLHRF LELAYRGLRY LAEP
            (Disulfide bridge: 36-42, 64-74; Modified residue: 133 F=4-(methoxyPEGcarbonylaminoethoxyiminoethyl)
            Phe)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
EFFICACY    Anti-inflammatory (veterinary)
COMMENT     Reducing clinical mastitis in dairy cows
DBLINKS     CAS: 1363409-60-2
            PubChem: 172232540
///
ENTRY       D10448            Crude     Drug
NAME        Dried wine grape leaf extracts;
            antistax (TN)
SOURCE      Vitis vinifera [TAX:29760]
EFFICACY    Antiedemic
DBLINKS     PubChem: 172232541
///
ENTRY       D10449            Mixture   Drug
NAME        Ibuprofen and scopolamine butylbromide
COMPONENT   Ibuprofen [DR:D00126], Scopolamine butylbromide [DR:D01451]
REMARK      ATC code: A03DB04
EFFICACY    Analgesic
DBLINKS     PubChem: 172232542
///
ENTRY       D10450                      Drug
NAME        Alectinib hydrochloride (JAN);
            Alecensa (TN)
FORMULA     C30H34N4O2. HCl
EXACT_MASS  518.2449
MOL_WEIGHT  519.0775
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01ED03
            Chemical structure group: DG01625
            Product (DG01625): D10450<JP/US>
EFFICACY    Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  DISEASE   Non-small cell lung cancer (ALK positive) [DS:H00014]
TARGET      EML4-ALK [HSA_VAR:238v2] [HSA:238] [KO:K05119]
  NETWORK   N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 172232543
            ChEBI: 62268
ATOM        37
            1   C1x C     6.8600  -19.0400
            2   O2x O     6.8600  -20.4400
            3   C1x C     8.0724  -21.1400
            4   C1x C     9.2849  -20.4400
            5   N1y N     9.2849  -19.0400
            6   C1x C     8.0724  -18.3400
            7   C1y C    10.5160  -18.3290
            8   C1x C    11.7212  -19.0247
            9   C1x C    12.9335  -18.3246
            10  N1y N    12.9335  -16.9246
            11  C1x C    11.7283  -16.2289
            12  C1x C    10.5159  -16.9290
            13  C8y C    14.1514  -16.2212
            14  C8x C    15.3634  -16.9207
            15  C8y C    16.5757  -16.2206
            16  C8y C    16.5755  -14.8206
            17  C8x C    15.3636  -14.1210
            18  C8y C    14.1512  -14.8212
            19  C1b C    12.9386  -14.1213
            20  C1a C    11.7268  -14.8211
            21  C1z C    17.7882  -16.9204
            22  C8y C    19.0006  -16.2203
            23  C8y C    19.0004  -14.8203
            24  C5x C    17.7879  -14.1204
            25  N4x N    20.3321  -16.6527
            26  C8y C    21.1549  -15.5200
            27  C8y C    20.3318  -14.3875
            28  C8x C    22.5472  -15.3735
            29  C8y C    23.1165  -14.0944
            30  C8x C    22.2934  -12.9619
            31  C8x C    20.9011  -13.1084
            32  C3b C    24.4948  -13.9491
            33  N3a N    25.8471  -13.7968
            34  O5x O    17.7876  -12.7400
            35  C1a C    18.4662  -18.1603
            36  C1a C    17.0480  -18.1334
            37  X   Cl   24.6400  -19.6700
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   15  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   16  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   26  28 2
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   27  31 2
            37   29  32 1
            38   32  33 3
            39   24  34 2
            40   21  35 1
            41   21  36 1
///
ENTRY       D10451                      Drug
NAME        Olanexidine gluconate (JAN);
            Olanedine (TN)
FORMULA     C17H27Cl2N5. C6H12O7
EXACT_MASS  567.2227
MOL_WEIGHT  568.4911
REMARK      Therapeutic category: 2619
            Chemical structure group: DG02845
            Product (DG02845): D10451<JP>
EFFICACY    Disinfectant (topical)
COMMENT     Biguanides
TARGET      lipopolysaccharide
            lipoteichoic acid
DBLINKS     PubChem: 172232544
ATOM        37
            1   C8x C     4.7600  -15.6100
            2   C8y C     4.7600  -17.0100
            3   C8y C     5.9500  -17.7100
            4   C8x C     7.2100  -17.0100
            5   C8y C     7.2100  -15.6100
            6   C8x C     5.9500  -14.9100
            7   X   Cl    3.5700  -17.7100
            8   X   Cl    5.9500  -19.1100
            9   C1b C     8.4000  -14.9100
            10  N1b N     9.6600  -15.6100
            11  C2c C    10.8500  -14.9100
            12  N1b N    12.0400  -15.6100
            13  C2c C    13.3000  -14.9100
            14  N1b N    14.4900  -15.6100
            15  C1b C    15.6800  -14.9100
            16  C1b C    16.9400  -15.6100
            17  C1b C    18.1300  -14.9100
            18  C1b C    19.3200  -15.6100
            19  C1b C    20.5800  -14.9100
            20  C1b C    21.7700  -15.6100
            21  C1b C    22.9600  -14.9100
            22  N2a N    10.8500  -13.5100
            23  N2a N    13.3000  -13.5100
            24  C1a C    24.1500  -15.6100
            25  C1b C    28.7700  -14.9100
            26  C1c C    29.9824  -15.6100
            27  O1a O    27.5576  -15.6100
            28  C1c C    31.1779  -14.9196
            29  C1c C    32.3653  -15.6051
            30  C1c C    33.5565  -14.9171
            31  C6a C    34.7460  -15.6038
            32  O6a O    35.9361  -14.9165
            33  O1a O    29.9825  -17.0098
            34  O1a O    31.1780  -13.5103
            35  O1a O    33.5565  -13.5103
            36  O1a O    32.3655  -17.0098
            37  O6a O    34.7462  -17.0098
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     3   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   11  22 2
            23   13  23 2
            24   21  24 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1 #Up
            35   29  36 1 #Up
            36   31  37 2
///
ENTRY       D10452                      Drug
NAME        Cabazitaxel acetonate (JAN);
            Cabazitaxel acetone;
            Jevtana (TN)
FORMULA     C45H57NO14. C3H6O
EXACT_MASS  893.4198
MOL_WEIGHT  894.0115
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4240
            ATC code: L01CD04
            Chemical structure group: DG00695
            Product (DG00695): D10452<JP/US>
EFFICACY    Antineoplastic, Tubulin depolymerization inhibitor
  DISEASE   Prostate cancer [DS:H00024]
COMMENT     Taxane derivative
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1426815-65-7
            PubChem: 172232545
ATOM        64
            1   C1y C    17.1500  -14.0700
            2   C1z C    18.2700  -14.7000
            3   C1y C    16.3800  -14.9100
            4   C1z C    17.1500  -12.7400
            5   C1y C    19.3900  -14.0700
            6   C1x C    19.4600  -15.4000
            7   O7a O    18.2700  -16.9400
            8   C1z C    14.0000  -14.9100
            9   O7a O    16.3800  -17.2200
            10  C5x C    15.5400  -11.7600
            11  C1y C    18.2700  -12.1800
            12  O2x O    20.4400  -14.7700
            13  C1x C    19.3900  -12.7400
            14  C7a C    19.4600  -17.6400
            15  C1z C    14.0000  -13.5800
            16  C1x C    12.8800  -15.5400
            17  O1a O    14.0000  -16.1000
            18  C7a C    15.2600  -17.8500
            19  C1y C    12.8800  -11.7600
            20  O5x O    15.5400  -10.3600
            21  C1a C    20.6500  -16.9400
            22  O6a O    19.4600  -19.0400
            23  C2y C    12.8800  -12.9500
            24  C1a C    14.9800  -12.6000
            25  C1a C    14.9800  -14.0700
            26  C1y C    11.7600  -14.9100
            27  C8y C    15.2600  -19.1100
            28  O6a O    14.2800  -17.1500
            29  C2y C    11.7600  -13.5800
            30  O7a O    10.3600  -15.6100
            31  C1a C    10.7100  -12.6700
            32  C7a C     9.1700  -14.9800
            33  C1c C     8.0500  -15.6100
            34  O6a O     9.1700  -13.6500
            35  C1c C     6.9300  -14.9800
            36  O1a O     8.0500  -16.9400
            37  C8y C     5.7400  -15.6100
            38  N1b N     6.9300  -13.6500
            39  C8x C     4.6200  -14.9800
            40  C8x C     5.7400  -16.9400
            41  C7a C     5.7400  -12.9500
            42  C8x C     3.5000  -15.6100
            43  C8x C     4.6200  -17.6400
            44  O7a O     5.7400  -11.6900
            45  O6a O     4.6200  -13.6500
            46  C8x C     3.5000  -16.9400
            47  C1d C     4.5500  -11.0600
            48  C1a C     4.5500   -9.6600
            49  C1a C     3.4300  -11.6900
            50  C1a C     3.4300  -10.3600
            51  C8x C    14.1400  -19.7400
            52  C8x C    14.1400  -21.1400
            53  C8x C    15.2600  -21.8400
            54  C8x C    16.4500  -21.2100
            55  C8x C    16.4500  -19.8100
            56  O2a O    18.2700  -10.7800
            57  C1a C    19.4600  -10.0800
            58  C1a C    17.0100  -11.3400
            59  O2a O    11.6200  -11.0600
            60  C1a C    11.6200   -9.6600
            61  C5a C    25.9700  -15.3300
            62  C1a C    27.1824  -16.0300
            63  C1a C    24.7576  -16.0300
            64  O5a O    25.9700  -13.9300
BOND        68
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     5  12 1 #Up
            7     5  13 1
            8     7  14 1
            9     8  15 1
            10    8  16 1
            11    8  17 1 #Up
            12    9  18 1
            13   10  19 1
            14   10  20 2
            15   14  21 1
            16   14  22 2
            17   15  23 1
            18   15  24 1
            19   15  25 1
            20   16  26 1
            21   18  27 1
            22   18  28 2
            23   23  29 2
            24   26  30 1 #Down
            25   29  31 1
            26   30  32 1
            27   32  33 1
            28   32  34 2
            29   33  35 1
            30   33  36 1 #Down
            31   35  37 1
            32   35  38 1 #Down
            33   37  39 2
            34   37  40 1
            35   38  41 1
            36   39  42 1
            37   40  43 2
            38   41  44 1
            39   41  45 2
            40   42  46 2
            41    6  12 1
            42   11  13 1
            43   19  23 1
            44   26  29 1
            45   43  46 1
            46   44  47 1
            47    1   2 1
            48   47  48 1
            49    1   3 1
            50   47  49 1
            51    1   4 1
            52   47  50 1
            53    2   5 1
            54    2   6 1 #Up
            55   27  51 2
            56   51  52 1
            57   52  53 2
            58   53  54 1
            59   54  55 2
            60   27  55 1
            61   11  56 1 #Up
            62   56  57 1
            63    4  58 1 #Up
            64   19  59 1 #Up
            65   59  60 1
            66   61  62 1
            67   61  63 1
            68   61  64 2
///
ENTRY       D10453                      Drug
NAME        Bezlotoxumab (USAN/INN);
            Bezlotoxumab (genetical recombination) (JAN);
            Zinplava (TN)
  ABBR      BEZ
FORMULA     C6464H9974N1726O2014S46
EXACT_MASS  145473.8259
MOL_WEIGHT  145563.7042
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKSGESLKI SCKGSGYSFT SYWIGWVRQM PGKGLEWMGI FYPGDSSTRY
            SPSFQGQVTI SADKSVNTAY LQWSSLKASD TAMYYCARRR NWGNAFDIWG QGTMVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSTWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L215, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'215, H'263-H'323, H'369-H'427, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
REMARK      Therapeutic category: 6399
            ATC code: J06BC03
            Product: D10453<JP/US>
EFFICACY    Antibacterial, Antitoxin
  DISEASE   Clostridium difficile infection [DS:H00338]
COMMENT     Monoclonal antibody
            Prevention of recurrence of Clostridium difficile infection (CDI)
TARGET      Clostridioides difficile toxin B [KO:K11063]
DBLINKS     CAS: 1246264-45-8
            PubChem: 172232546
///
ENTRY       D10454                      Drug
NAME        Cantuzumab ravtansine (USAN)
FORMULA     C6570H10130N1726O2018S44(C42H59ClN3O11S2)n
SEQUENCE    (Heavy chain)
            XVQLVQSGAE VKKPGETVKI SCKASDYTFT YYGMNWVKQA PGQGLKWMGW IDTTTGEPTY
            AQKFQGRIAF SLETSASTAY LQIKSLKSED TATYFCARRG PYNWYFDVWG QGTTVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIVMTQSPLS VPVTPGEPVS ISCRSSKSLL HSNGNTYLYW FLQRPGQSPQ LLIYRMSNLV
            SGVPDRFSGS GSGTAFTLRI SRVEAEDVGV YYCLQHLEYP FTFGPGTKLE LKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L219 H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'219, H'263-H'323, H'369-H'427, L23-L93, L139-L'199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      CA242
DBLINKS     CAS: 868747-45-9
            PubChem: 172232547
///
ENTRY       D10455                      Drug
NAME        Pneumococcal 13-valent conjugate vaccine;
            Prevnar 13 (TN);
            Prevenar 13 (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      Therapeutic category: 6311
            ATC code: J07AL02
            Product: D10455<JP/US>
EFFICACY    Active immunization (pneumococcal)
  DISEASE   Prevention of invasive disease caused by Streptococcus pneumoniae serotypes 1, 3, 4, 5, 6A, 6B, 7F, 9V, 14, 18C, 19A, 19F and 23F [DS:H01321]
COMMENT     Streptococcus pneumoniae serotypes 1, 3, 4, 5, 6A, 6B, 7F, 9V, 14, 18C, 19A, 19F, and 23F
INTERACTION  
DBLINKS     PubChem: 172232548
///
ENTRY       D10456                      Drug
NAME        Delcasertib (USAN/INN)
FORMULA     C120H199N45O34S2
EXACT_MASS  2878.4668
MOL_WEIGHT  2880.2752
SEQUENCE    (A chain)
            CYGRKKRRQR RR
            (B chain)
            CSFNSYELGS L
            (Disulfide bridge: A1-B1)
  TYPE      Peptide
REMARK      Chemical structure group: DG02094
EFFICACY    Cardiovascular agent, delta-Protein kinase C inhibitor
COMMENT     Cardiovascular indications
TARGET      PRKCD [HSA:5580] [KO:K06068]
DBLINKS     CAS: 949100-39-4
            PubChem: 172232549
///
ENTRY       D10457                      Drug
NAME        Delcasertib acetate (USAN)
FORMULA     C120H199N45O34S2 . (C2H4O2)x
SEQUENCE
  TYPE      Peptide
REMARK      Chemical structure group: DG02094
EFFICACY    Cardiovascular agent, delta-Protein kinase C inhibitor
COMMENT     Cardiovascular indications
TARGET      PRKCD [HSA:5580] [KO:K06068]
DBLINKS     PubChem: 172232550
///
ENTRY       D10458            Mixture   Drug
NAME        Ketotifen fumarate and naphazoline hydrochloride
COMPONENT   Ketotifen fumarate [DR:D01332], Naphazoline hydrochloride [DR:D00743]
EFFICACY    Antiallergic
DBLINKS     PubChem: 172232551
///
ENTRY       D10459                      Drug
NAME        Empagliflozin (JAN/USAN/INN);
            Jardiance (TN)
FORMULA     C23H27ClO7
EXACT_MASS  450.1445
MOL_WEIGHT  450.9093
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03184  UGT1A3 substrate
              DG03186  UGT1A8 substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Same as: C22194
            Therapeutic category: 2190 3969
            ATC code: A10BK03
            Product: D10459<JP/US>
            Product (mixture): D10588<JP/US> D10752<US> D11856<US>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Phlorizin derivative
            Treatment of type 2 diabetes
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT1A3 [HSA:54659], UGT1A8 [HSA:54576], UGT1A9 [HSA:54600]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 864070-44-0
            PubChem: 172232552
            ChEBI: 82720
            PDB-CCD: 7R3
ATOM        31
            1   C8y C    15.1431  -17.5925
            2   C8x C    15.1431  -18.9937
            3   C8x C    16.3342  -19.6944
            4   C8y C    17.5953  -18.9937
            5   C8y C    17.5953  -17.5925
            6   C8x C    16.3342  -16.8919
            7   C1b C    18.7864  -16.8919
            8   C8y C    20.0475  -17.5925
            9   C8x C    20.0475  -18.9937
            10  C8x C    21.2385  -19.6944
            11  C8y C    22.4296  -18.9937
            12  C8x C    22.4296  -17.5925
            13  C8x C    21.2385  -16.8919
            14  X   Cl   18.7864  -19.6944
            15  O2a O    23.6207  -19.6944
            16  C1y C    24.8117  -18.9937
            17  C1y C    13.9521  -16.8919
            18  O2x O    13.9521  -15.4906
            19  C1y C    12.6909  -14.7900
            20  C1y C    11.4999  -15.4906
            21  C1y C    11.4999  -16.8919
            22  C1y C    12.6909  -17.5925
            23  O1a O    12.6909  -18.9937
            24  O1a O    10.3088  -14.7900
            25  O1a O    10.3088  -17.5925
            26  C1b C    12.6909  -13.3888
            27  O1a O    13.9521  -12.6881
            28  C1x C    26.0964  -19.5532
            29  O2x O    27.0256  -18.5043
            30  C1x C    26.3151  -17.2965
            31  C1x C    24.9468  -17.5990
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   11  15 1
            17   16  15 1 #Up
            18   17   1 1 #Up
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   21  20 1
            23   21  22 1
            24   22  17 1
            25   22  23 1 #Down
            26   20  24 1 #Down
            27   21  25 1 #Up
            28   19  26 1 #Up
            29   26  27 1
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   16  31 1
///
ENTRY       D10460                      Drug
NAME        Enoticumab (USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVSF LWYDGTNKNY
            VESVKGRFTI SRDNSKNMLY LEMNSLRAED TAVYYCARDH DFRSGYEGWF DPWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            RDELTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQH RSNWPPTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H150-H206, H226-L214, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'214, H'267-H'327, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator, Delta-like 4 (DLL4) antibody
COMMENT     Monoclonal antibody
TARGET      DLL4 [HSA:54567] [KO:K06051]
DBLINKS     CAS: 1192578-27-0
            PubChem: 172232553
///
ENTRY       D10461            Mixture   Drug
NAME        Dienogest and estradiol valerate;
            Natazia (TN)
COMPONENT   Dienogest [DR:D03799], Estradiol valerate [DR:D01413]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: G03AB08
            Product: D10461<US>
EFFICACY    Contraceptive
COMMENT     Combination of estrogen and progestin
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     PubChem: 172232554
///
ENTRY       D10462                      Drug
NAME        Faldaprevir sodium (JAN/USAN)
FORMULA     C40H48BrN6O9S. Na
EXACT_MASS  890.2285
MOL_WEIGHT  891.8027
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      ATC code: J05AP04
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of chronic Hepatitis C infection
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1215856-44-2
            PubChem: 172232555
ATOM        58
            1   Z   Na   23.7300  -12.9500 #+
            2   C1y C    16.5900  -11.9700
            3   C5a C    17.9900  -11.9700
            4   O5a O    18.6900  -13.1600
            5   N1b N    18.6900  -10.7800
            6   C2b C    22.7500   -8.9600
            7   C2a C    24.1500   -8.9600
            8   C1y C    22.0500  -10.1500
            9   C1z C    20.7900  -10.7800
            10  C1x C    22.0500  -11.5500
            11  C6a C    20.7900  -12.1800
            12  O6a O    19.6000  -12.8800
            13  O6a O    21.9800  -12.8800 #-
            14  N1y N    15.7500  -10.8500
            15  C1x C    14.4200  -11.2700
            16  C1y C    14.4200  -12.6700
            17  C1x C    15.7500  -13.0900
            18  C5a C    15.7500   -9.4500
            19  O5a O    16.9400   -8.7500
            20  C1c C    14.5600   -8.7500
            21  C1d C    14.5600   -7.3500
            22  C1a C    15.7500   -6.6500
            23  C1a C    13.3700   -6.6500
            24  C1a C    14.5600   -5.9500
            25  N1b N    13.3700   -9.4500
            26  C7a C    12.1800   -8.7500
            27  O7a O    10.9900   -9.4500
            28  O6a O    12.1800   -7.3500
            29  C1y C     9.8000   -8.7500
            30  C1x C     9.6600   -7.3500
            31  C1x C     8.2600   -7.0700
            32  C1x C     7.5600   -8.2600
            33  C1x C     8.4700   -9.3100
            34  O2a O    13.2300  -13.3700
            35  C8y C    13.2300  -14.7700
            36  C8y C    12.0400  -15.4700
            37  C8y C    12.0400  -16.8700
            38  N5x N    13.2300  -17.5700
            39  C8y C    14.4200  -16.8700
            40  C8x C    14.4200  -15.4700
            41  C8x C    10.7800  -14.7700
            42  C8x C     9.5900  -15.4700
            43  C8y C     9.5900  -16.8700
            44  C8y C    10.7800  -17.5700
            45  X   Br   10.7800  -18.9700
            46  O2a O     8.4000  -17.5700
            47  C1a C     7.2100  -16.8700
            48  C8y C    15.6100  -17.5700
            49  C8x C    16.0300  -18.9000
            50  S2x S    17.5000  -18.9000
            51  C8y C    17.9200  -17.5700
            52  N5x N    16.8000  -16.7300
            53  N1b N    19.1100  -16.8700
            54  C5a C    20.3000  -17.5700
            55  C1c C    21.4900  -16.8700
            56  O5a O    20.3000  -18.9700
            57  C1a C    22.6800  -17.5700
            58  C1a C    21.4900  -15.4700
BOND        62
            1     2   3 1 #Down
            2     3   4 2
            3     3   5 1
            4     6   7 2
            5     8   6 1 #Down
            6     9  10 1
            7    10   8 1
            8     9   8 1
            9     9  11 1 #Down
            10   11  12 2
            11   11  13 1
            12    5   9 1
            13    2  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    2  17 1
            18   14  18 1
            19   18  19 2
            20   20  18 1 #Up
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   21  24 1
            25   20  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   29  33 1
            35   16  34 1 #Up
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   35  40 1
            43   36  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   37  44 1
            48   44  45 1
            49   43  46 1
            50   46  47 1
            51   39  48 1
            52   48  49 2
            53   49  50 1
            54   50  51 1
            55   51  52 2
            56   48  52 1
            57   53  54 1
            58   53  51 1
            59   54  55 1
            60   54  56 2
            61   55  57 1
            62   55  58 1
///
ENTRY       D10463                      Drug
NAME        Ripasudil hydrochloride hydrate (JAN);
            Glanatec (TN)
FORMULA     C15H18FN3O2S. HCl. 2H2O
EXACT_MASS  395.1082
MOL_WEIGHT  395.8772
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EX07
            Product: D10463<JP>
EFFICACY    Antiglaucoma, Rho-associated kinase inhibitor
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     PubChem: 172232556
ATOM        25
            1   C1x C    18.9000  -15.4700
            2   C1x C    18.0600  -14.3500
            3   C1x C    18.3400  -12.9500
            4   N1x N    19.6700  -12.3900
            5   N1y N    20.3000  -15.4700
            6   C1x C    20.8600  -13.0200
            7   C1y C    21.2100  -14.3500
            8   S4a S    20.3000  -16.8700
            9   C8y C    20.3000  -18.2700
            10  O3c O    21.7000  -16.8700
            11  O3c O    18.9000  -16.8700
            12  C8x C    19.1100  -18.9700
            13  C8x C    19.1100  -20.3700
            14  C8x C    20.3000  -21.0700
            15  C8y C    21.4900  -20.3700
            16  C8y C    21.4900  -18.9700
            17  C8x C    22.7500  -21.0700
            18  N5x N    23.9400  -20.3700
            19  C8x C    23.9400  -18.9700
            20  C8y C    22.7500  -18.2700
            21  C1a C    22.5785  -14.6453
            22  X   F    22.7672  -16.8701
            23  X   Cl   26.2500  -16.5900
            24  O0  O    26.7400  -18.3400
            25  O0  O    26.7400  -19.6700
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    9  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23    7  21 1 #Down
            24   20  22 1
///
ENTRY       D10464                      Drug
NAME        Firtecan pegol (USAN/INN)
FORMULA     C110H106N12O33(C2H4O)n(C2H4O)n(C2H4O)n(C2H4O)n
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
TARGET      TOP1 [HSA:7150] [KO:K03163]
            HIF1A [HSA:3091] [KO:K08268]
DBLINKS     CAS: 946062-05-1
            PubChem: 172232557
ATOM        167
            1   C5a C    42.0700  -20.5800
            2   C1b C    40.8800  -21.2800
            3   N1b N    43.2600  -21.2800
            4   O5a O    42.0700  -19.1800
            5   O2a O    39.6900  -20.5800
            6   C1b C    38.5000  -21.2800
            7   C1b C    37.3100  -20.5800
            8   O2a O    36.1200  -21.2800
            9   C1b C    44.4500  -20.5800
            10  C7a C    45.6400  -21.2800
            11  O6a O    46.8300  -20.5800
            12  O7a O    45.6400  -22.6800
            13  C1z C    45.6400  -24.0800
            14  C8y C    46.3400  -25.3400
            15  C8y C    45.5700  -26.4600
            16  C1x C    44.1700  -26.4600
            17  O7x O    43.5400  -25.2700
            18  C7x C    44.2400  -24.0800
            19  O6a O    43.6100  -22.8200
            20  C8x C    47.7400  -25.3400
            21  C8y C    48.3000  -26.6700
            22  N4y N    47.6000  -27.7900
            23  C8y C    46.2000  -27.7900
            24  O5x O    45.5000  -28.9800
            25  C8y C    49.7000  -27.0200
            26  C8y C    49.7000  -28.3500
            27  C1x C    48.4400  -28.8400
            28  C8y C    52.1500  -27.0200
            29  C8y C    52.1500  -28.4200
            30  C8y C    50.9600  -29.1200
            31  N5x N    50.9600  -26.3200
            32  C8x C    53.3400  -26.3200
            33  C8x C    54.6000  -27.0200
            34  C8y C    54.6000  -28.4200
            35  C8x C    53.3400  -29.1200
            36  O1a O    55.7900  -29.1200
            37  C1b C    50.9600  -30.5200
            38  C1a C    52.1500  -31.2200
            39  C1b C    47.0400  -24.0800
            40  C1a C    47.7400  -22.8900
            41  C1b C    34.9300  -20.5800
            42  C5a C    22.0500  -20.4400
            43  C1b C    23.2400  -21.1400
            44  N1b N    20.8600  -21.1400
            45  O5a O    22.0500  -19.0400
            46  O2a O    24.4300  -20.4400
            47  C1b C    25.6200  -21.1400
            48  C1b C    26.8100  -20.4400
            49  O2a O    28.0000  -21.1400
            50  C1b C    30.1700  -20.4400
            51  C1b C    33.7400  -16.0300
            52  C1c C    34.9300  -16.7300
            53  O2a O    32.5500  -16.7300
            54  O2a O    36.1200  -16.0300
            55  C1b C    37.3100  -16.7300
            56  C1b C    31.3600  -16.0300
            57  C1c C    30.1700  -16.7300
            58  O2a O    27.9300  -16.0300
            59  C1b C    26.7400  -16.7300
            60  C1b C    38.5000  -16.0300
            61  O2a O    39.6900  -16.7300
            62  C1b C    25.5500  -16.0300
            63  O2a O    24.3600  -16.7300
            64  C1b C    23.1700  -16.0300
            65  C5a C    21.9800  -16.7300
            66  N1b N    20.7900  -16.0300
            67  O5a O    21.9800  -18.1300
            68  C1b C    19.6000  -16.7300
            69  C7a C    18.4100  -16.0300
            70  O6a O    17.2200  -16.7300
            71  O7a O    18.4100  -14.6300
            72  C1z C    18.4100  -13.2300
            73  C7x C    19.8100  -13.2300
            74  O7x O    20.5100  -11.9700
            75  C1x C    19.7400  -10.7800
            76  C8y C    18.3400  -10.7800
            77  C8y C    17.6400  -12.0400
            78  O6a O    20.5100  -14.4200
            79  C8y C    17.5700   -9.5900
            80  N4y N    16.2400   -9.5900
            81  C8y C    15.5400  -10.8500
            82  C8x C    16.2400  -12.0400
            83  O5x O    18.2700   -8.4000
            84  C1x C    15.2600   -8.4700
            85  C8y C    13.9300   -9.1000
            86  C8y C    13.9300  -10.5700
            87  C8y C    11.4800   -9.1000
            88  C8y C    11.4800  -10.5000
            89  N5x N    12.6700  -11.2000
            90  C8y C    12.6700   -8.4000
            91  C8x C    10.2900   -8.4000
            92  C8y C     9.0300   -9.1000
            93  C8x C     9.0300  -10.5000
            94  C8x C    10.2900  -11.2000
            95  C1b C    12.6700   -7.0000
            96  C1a C    11.4100   -6.3000
            97  O1a O     7.8400   -8.4000
            98  C1b C    17.0100  -13.2300
            99  C1a C    16.3100  -14.4900
            100 C1b C    19.6700  -20.4400
            101 C7a C    18.4800  -21.1400
            102 O6a O    17.2900  -20.4400
            103 O7a O    18.4800  -22.5400
            104 C1z C    18.4800  -23.9400
            105 C8y C    17.7800  -25.2000
            106 C8y C    18.5500  -26.3200
            107 C1x C    19.9500  -26.3200
            108 O7x O    20.5800  -25.1300
            109 C7x C    19.8800  -23.9400
            110 O6a O    20.5100  -22.6800
            111 C8x C    16.3800  -25.2000
            112 C8y C    15.8200  -26.5300
            113 N4y N    16.5200  -27.6500
            114 C8y C    17.9200  -27.6500
            115 O5x O    18.6200  -28.8400
            116 C8y C    14.4200  -26.8800
            117 C8y C    14.4200  -28.2100
            118 C1x C    15.6800  -28.7000
            119 C8y C    11.9700  -26.8800
            120 C8y C    11.9700  -28.2800
            121 C8y C    13.1600  -28.9800
            122 N5x N    13.1600  -26.1800
            123 C8x C    10.7800  -26.1800
            124 C8x C     9.5200  -26.8800
            125 C8y C     9.5200  -28.2800
            126 C8x C    10.7800  -28.9800
            127 O1a O     8.3300  -28.9800
            128 C1b C    13.1600  -30.3800
            129 C1a C    11.9700  -31.0800
            130 C1b C    40.8800  -16.0300
            131 C5a C    42.0700  -16.7300
            132 N1b N    43.2600  -16.0300
            133 O5a O    42.0700  -18.1300
            134 C1b C    17.0800  -23.9400
            135 C1a C    16.3800  -22.7500
            136 C1b C    44.4500  -16.7300
            137 C7a C    45.7100  -16.0300
            138 O6a O    46.9000  -16.8000
            139 O7a O    45.7100  -14.6300
            140 C1z C    45.7100  -13.2300
            141 C7x C    44.3100  -13.2300
            142 O7x O    43.6100  -11.9700
            143 C1x C    44.3800  -10.7800
            144 C8y C    45.7800  -10.7800
            145 C8y C    46.4800  -12.0400
            146 O6a O    43.6100  -14.4200
            147 C8y C    46.5500   -9.5900
            148 N4y N    47.8800   -9.5900
            149 C8y C    48.5800  -10.8500
            150 C8x C    47.8800  -12.0400
            151 O5x O    45.8500   -8.4000
            152 C1x C    48.8600   -8.4700
            153 C8y C    50.1900   -9.1000
            154 C8y C    50.1900  -10.5700
            155 C8y C    52.6400   -9.1000
            156 C8y C    52.6400  -10.5000
            157 N5x N    51.4500  -11.2000
            158 C8y C    51.4500   -8.4000
            159 C8x C    53.8300   -8.4000
            160 C8y C    55.0900   -9.1000
            161 C8x C    55.0900  -10.5000
            162 C8x C    53.8300  -11.2000
            163 C1b C    51.4500   -7.0000
            164 C1a C    52.7100   -6.3000
            165 O1a O    56.2800   -8.4000
            166 C1b C    47.1100  -13.2300
            167 C1a C    47.8100  -14.4900
BOND        186
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   13  12 1 #Up
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   18  19 2
            20   14  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   15  23 1
            25   23  24 2
            26   21  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 1
            30   28  29 1
            31   29  30 2
            32   30  26 1
            33   25  31 1
            34   28  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   29  35 1
            40   34  36 1
            41   30  37 1
            42   37  38 1
            43   13  39 1 #Down
            44   39  40 1
            45    8  41 1
            46   42  43 1
            47   42  44 1
            48   42  45 2
            49   43  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   51  52 1
            55   51  53 1
            56   52  54 1
            57   54  55 1
            58   53  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   55  60 1
            63   60  61 1
            64   59  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   65  67 2
            70   66  68 1
            71   68  69 1
            72   69  70 2
            73   69  71 1
            74   72  71 1 #Up
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 2
            80   72  77 1
            81   73  78 2
            82   76  79 1
            83   79  80 1
            84   80  81 1
            85   81  82 2
            86   77  82 1
            87   79  83 2
            88   80  84 1
            89   84  85 1
            90   85  86 2
            91   81  86 1
            92   87  88 1
            93   88  89 2
            94   89  86 1
            95   85  90 1
            96   87  90 2
            97   87  91 1
            98   91  92 2
            99   92  93 1
            100  93  94 2
            101  88  94 1
            102  90  95 1
            103  95  96 1
            104  92  97 1
            105  72  98 1 #Down
            106  98  99 1
            107  50  57 1
            108  44 100 1
            109 100 101 1
            110 101 102 2
            111 101 103 1
            112 104 103 1 #Down
            113 104 105 1
            114 105 106 2
            115 106 107 1
            116 107 108 1
            117 108 109 1
            118 104 109 1
            119 109 110 2
            120 105 111 1
            121 111 112 2
            122 112 113 1
            123 113 114 1
            124 106 114 1
            125 114 115 2
            126 112 116 1
            127 116 117 2
            128 117 118 1
            129 113 118 1
            130 119 120 1
            131 120 121 2
            132 121 117 1
            133 116 122 1
            134 119 122 2
            135 119 123 1
            136 123 124 2
            137 124 125 1
            138 125 126 2
            139 120 126 1
            140 125 127 1
            141 121 128 1
            142 128 129 1
            143  61 130 1
            144 130 131 1
            145 131 132 1
            146 131 133 2
            147 104 134 1 #Up
            148 134 135 1
            149 132 136 1
            150 136 137 1
            151 137 138 2
            152 137 139 1
            153 140 139 1 #Down
            154 140 141 1
            155 141 142 1
            156 142 143 1
            157 143 144 1
            158 144 145 2
            159 140 145 1
            160 141 146 2
            161 144 147 1
            162 147 148 1
            163 148 149 1
            164 149 150 2
            165 145 150 1
            166 147 151 2
            167 148 152 1
            168 152 153 1
            169 153 154 2
            170 149 154 1
            171 155 156 1
            172 156 157 2
            173 157 154 1
            174 153 158 1
            175 155 158 2
            176 155 159 1
            177 159 160 2
            178 160 161 1
            179 161 162 2
            180 156 162 1
            181 158 163 1
            182 163 164 1
            183 160 165 1
            184 140 166 1 #Up
            185 166 167 1
            186  41  52 1
BRACKET     1    25.0600  -17.5700   25.0600  -14.6300
            1    28.7700  -14.6300   28.7700  -17.5700
            1  n
  ORIGINAL  1   58  59  62
  REPEAT    1 
            2    25.1300  -21.9100   25.1300  -19.4600
            2    28.9800  -19.4600   28.9800  -21.9100
            2  n
  ORIGINAL  2   47  48  49
  REPEAT    2 
            3    35.2800  -17.8500   35.2800  -15.1200
            3    38.8500  -15.1200   38.8500  -17.8500
            3  n
  ORIGINAL  3   54  55  60
  REPEAT    3 
            4    35.3500  -22.6800   35.3500  -19.6700
            4    38.9900  -19.6700   38.9900  -22.6800
            4  n
  ORIGINAL  4    6   7   8
  REPEAT    4 
///
ENTRY       D10465                      Drug
NAME        Golvatinib tartrate (USAN)
FORMULA     C33H37F2N7O4. C4H6O6
EXACT_MASS  783.3039
MOL_WEIGHT  783.775
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01367
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      MET [HSA:4233] [KO:K05099]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 1007601-96-8
            PubChem: 172232558
ATOM        56
            1   N1y N     7.7000  -13.9300
            2   C1x C     7.7000  -15.3300
            3   C1x C     8.8900  -16.0300
            4   N1y N    10.1500  -15.3300
            5   C1x C    10.1500  -13.9300
            6   C1x C     8.8900  -13.2300
            7   C1a C     6.5100  -13.2300
            8   C1y C    11.3400  -16.0300
            9   C1x C    11.3400  -17.4300
            10  C1x C    12.6000  -18.1300
            11  N1y N    13.7900  -17.4300
            12  C1x C    13.7900  -16.0300
            13  C1x C    12.6000  -15.3300
            14  C5a C    14.9800  -18.1300
            15  N1b N    16.1700  -17.4300
            16  O5a O    14.9800  -19.5300
            17  C8y C    17.3600  -18.1300
            18  N5x N    17.3600  -19.5300
            19  C8x C    18.6200  -20.2300
            20  C8x C    19.8100  -19.5300
            21  C8y C    19.8100  -18.1300
            22  C8x C    18.6200  -17.4300
            23  O2a O    21.0000  -17.4300
            24  C8y C    22.1900  -18.1300
            25  C8x C    22.1900  -19.5300
            26  C8y C    23.4500  -20.2300
            27  C8y C    24.6400  -19.5300
            28  C8x C    24.6400  -18.1300
            29  C8x C    23.4500  -17.4300
            30  N1b N    25.8300  -20.2300
            31  C5a C    27.0200  -19.5300
            32  C1z C    28.2100  -20.2300
            33  O5a O    27.0200  -18.1300
            34  C5a C    29.4000  -19.5300
            35  N1b N    30.6600  -20.2300
            36  O5a O    29.4000  -18.1300
            37  C8y C    31.8500  -19.5300
            38  C8x C    33.0400  -20.2300
            39  C8x C    34.3000  -19.5300
            40  C8y C    34.3000  -18.1300
            41  C8x C    33.1100  -17.4300
            42  C8x C    31.8500  -18.1300
            43  X   F    35.4900  -17.4300
            44  C1x C    27.5100  -21.4200
            45  C1x C    28.9100  -21.4200
            46  X   F    23.5200  -21.6300
            47  C1c C    22.7500  -13.9300
            48  C1c C    24.0100  -13.2300
            49  C6a C    21.5600  -13.2300
            50  O1a O    22.7500  -15.3300
            51  C6a C    25.2000  -13.9300
            52  O1a O    24.0100  -11.8300
            53  O6a O    20.3700  -13.9300
            54  O6a O    21.5600  -11.8300
            55  O6a O    26.3900  -13.2300
            56  O6a O    25.2000  -15.3300
BOND        60
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   34  36 2
            40   35  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   37  42 1
            47   40  43 1
            48   44  45 1
            49   45  32 1
            50   44  32 1
            51   26  46 1
            52   47  48 1
            53   47  49 1
            54   47  50 1 #Up
            55   48  51 1
            56   48  52 1 #Up
            57   49  53 1
            58   49  54 2
            59   51  55 1
            60   51  56 2
///
ENTRY       D10466                      Drug
NAME        Vonoprazan fumarate (JAN/USAN);
            Takecab (TN)
FORMULA     C17H16FN3O2S. C4H4O4
EXACT_MASS  461.1057
MOL_WEIGHT  461.4634
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2329
            ATC code: A02BC08
            Chemical structure group: DG03104
            Product (DG03104): D10466<JP>
            Product (mixture): D10774<JP> D10775<JP/US> D11804<JP>
EFFICACY    Anti-ulcerative, Proton pump inhibitor
COMMENT     Potassium competitive acid blocker (P-CAB)
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2B6 [HSA:1555], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 881681-01-2
            PubChem: 172232559
ATOM        32
            1   C8x C     8.7500  -18.5500
            2   C8x C     8.7500  -19.9500
            3   C8x C     9.9400  -20.6500
            4   C8y C    11.2000  -19.9500
            5   C8x C    11.2000  -18.5500
            6   N5x N     9.9400  -17.8500
            7   S4a S    12.3900  -20.6500
            8   N4y N    13.5800  -19.9500
            9   O3c O    11.4100  -21.6300
            10  O3c O    13.3700  -21.6300
            11  C8y C    14.9100  -20.3700
            12  C8x C    15.6800  -19.2500
            13  C8y C    14.9100  -18.2000
            14  C8x C    13.5800  -18.6200
            15  C8x C    14.9100  -22.7500
            16  C8x C    15.5400  -24.0100
            17  C8x C    16.9400  -24.0100
            18  C8x C    17.7100  -22.8200
            19  C8y C    17.0100  -21.5600
            20  C8y C    15.6100  -21.5600
            21  X   F    17.7100  -20.3700
            22  C1b C    15.3452  -16.8694
            23  N1b N    16.7452  -16.8694
            24  C1a C    17.4410  -15.6640
            25  C6a C    21.6300  -19.2500
            26  C2b C    22.8424  -19.9500
            27  O6a O    20.4176  -19.9500
            28  O6a O    21.6300  -17.8500
            29  C2b C    24.0379  -19.2596
            30  C6a C    25.2253  -19.9451
            31  O6a O    26.4165  -19.2571
            32  O6a O    25.2255  -21.3498
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   20  11 1
            23   19  21 1
            24   13  22 1
            25   22  23 1
            26   23  24 1
            27   25  26 1
            28   25  27 1
            29   25  28 2
            30   26  29 2
            31   29  30 1
            32   30  31 1
            33   30  32 2
///
ENTRY       D10467                      Drug
NAME        Tipiracil hydrochloride (JAN/USAN)
FORMULA     C9H11ClN4O2. HCl
EXACT_MASS  278.0337
MOL_WEIGHT  279.1232
REMARK      Product (mixture): D10526<JP/US>
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Treatment of advanced solid tumors (colorectal cancer)
DBLINKS     CAS: 183204-72-0
            PubChem: 172232560
            ChEBI: 90877
ATOM        17
            1   C8y C    18.1627  -16.9557
            2   C8y C    18.1627  -15.5435
            3   C8y C    19.3631  -14.8374
            4   N4x N    20.6340  -15.5435
            5   C8y C    20.6340  -16.9557
            6   N4x N    19.3631  -17.6618
            7   O5x O    21.8344  -17.6618
            8   O5x O    19.3631  -13.4252
            9   X   Cl   16.9623  -14.8374
            10  C1b C    16.9623  -17.6618
            11  N1y N    15.7618  -16.9557
            12  C2y C    14.4908  -17.5206
            13  C1x C    13.5729  -16.5320
            14  C1x C    14.2084  -15.3316
            15  C1x C    15.6206  -15.6141
            16  N2a N    14.4908  -18.9329
            17  X   Cl   23.6601  -18.9701
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     3   8 2
            9     2   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   12  16 2
///
ENTRY       D10468                      Drug
NAME        Cysteamine bitartrate (JAN);
            Mercaptamine bitartrate;
            Cystagon (TN);
            Procysbi (TN)
FORMULA     C4H6O6. C2H7NS
EXACT_MASS  227.0464
MOL_WEIGHT  227.2355
REMARK      Therapeutic category: 3929
            ATC code: A16AA04
            Chemical structure group: DG02658
            Product (DG02658): D03635<US> D10468<JP/US>
EFFICACY    Cystine concentration-lowering agent
  DISEASE   Nephropathic cystinosis [DS:H00275]
DBLINKS     CAS: 27761-19-9
            PubChem: 172232561
ATOM        14
            1   C1b C    10.6400  -16.3800
            2   C1b C    11.8524  -17.0800
            3   S1a S     9.4276  -17.0800
            4   N1a N    13.0479  -16.3896
            5   O6a O    16.1700  -16.3800
            6   C6a C    17.3824  -17.0800
            7   C1c C    18.5779  -16.3896
            8   O6a O    17.3825  -18.4798
            9   C1c C    19.7653  -17.0751
            10  C6a C    20.9565  -16.3871
            11  O1a O    19.7655  -18.4798
            12  O1a O    18.5780  -14.9803
            13  O6a O    22.1460  -17.0738
            14  O6a O    20.9565  -14.9803
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     7   9 1
            8     9  10 1
            9     9  11 1 #Down
            10    7  12 1 #Down
            11   10  13 1
            12   10  14 2
///
ENTRY       D10469                      Drug
NAME        Simeprevir sodium (JAN);
            Olysio (TN);
            Sovriad (TN)
FORMULA     C38H46N5O7S2. Na
EXACT_MASS  771.2736
MOL_WEIGHT  771.9209
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
REMARK      ATC code: J05AP05
            Chemical structure group: DG01246
EFFICACY    Antiviral, Protease inhibitor
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
COMMENT     Macrocyclic antivirus
            Direct-acting antiviral (DAA)
            Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
DBLINKS     CAS: 1241946-89-3
            PubChem: 172232562
ATOM        53
            1   Z   Na   24.1581  -28.6359 #+
            2   C1x C    22.2600  -20.3000
            3   C1x C    20.8600  -19.1100
            4   C1x C    19.6000  -20.3000
            5   C1x C    18.2000  -20.3000
            6   N1y N    17.5000  -21.4900
            7   C5x C    18.2000  -22.6800
            8   O5x O    19.6000  -22.6800
            9   C1y C    23.8700  -22.9600
            10  C2x C    24.3600  -21.4900
            11  C2x C    23.6600  -20.3000
            12  C1y C    17.5000  -23.8700
            13  C1y C    18.2000  -25.0600
            14  C5x C    19.6000  -25.0600
            15  N1x N    20.5100  -23.8700
            16  C1a C    16.1000  -21.4900
            17  C1x C    16.1700  -24.1500
            18  C1y C    16.0300  -25.4800
            19  C1x C    17.2900  -26.0400
            20  O5x O    20.2300  -26.1800
            21  C1z C    22.8200  -23.8700
            22  C1x C    24.0800  -24.2900
            23  C5a C    22.8200  -25.2700
            24  O5a O    21.6300  -25.9000
            25  N1b N    24.0100  -25.9000 #-
            26  S4a S    25.2000  -25.2700
            27  O3c O    26.2500  -25.9000
            28  O3c O    25.2000  -23.8700
            29  C1y C    26.3200  -24.5700
            30  C1x C    27.7200  -24.4300
            31  C1x C    26.8800  -23.3100
            32  O2a O    14.8400  -26.1800
            33  C8y C    14.8400  -27.5800
            34  C8y C    13.7900  -28.2100
            35  C8y C    13.7900  -29.6100
            36  N5x N    14.8400  -30.3100
            37  C8y C    16.0300  -29.6100
            38  C8x C    16.0300  -28.2100
            39  C8x C    12.5300  -27.5800
            40  C8x C    11.3400  -28.2100
            41  C8y C    11.3400  -29.6100
            42  C8y C    12.5300  -30.3100
            43  C1a C    12.5300  -31.6400
            44  O2a O    10.1500  -30.3100
            45  C1a C     9.0300  -29.6100
            46  C8y C    17.2200  -30.3100
            47  S2x S    17.7100  -31.5700
            48  C8x C    19.1100  -31.5700
            49  C8y C    19.5300  -30.3100
            50  N5x N    18.3400  -29.4700
            51  C1a C    21.7700  -30.3100
            52  C1c C    20.5800  -29.6100
            53  C1a C    20.5800  -28.2100
BOND        58
            1     2   3 1
            2     4   5 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     9  10 1
            7    10  11 2
            8     2  11 1
            9     7  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13    6  16 1
            14   12  17 1
            15   17  18 1
            16   18  19 1
            17   13  19 1
            18   14  20 2
            19    9  21 1
            20   21  22 1
            21   22   9 1
            22   15  21 1
            23   21  23 1 #Down
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 2
            28   26  28 2
            29   26  29 1
            30   30  31 1
            31   31  29 1
            32   29  30 1
            33   18  32 1 #Up
            34   32  33 1
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   33  38 2
            41   34  39 1
            42   39  40 2
            43   40  41 1
            44   41  42 2
            45   35  42 1
            46   42  43 1
            47   41  44 1
            48   44  45 1
            49   37  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   46  50 2
            55   51  52 1
            56   52  49 1
            57   52  53 1
            58    4   3 1
///
ENTRY       D10470                      Drug
NAME        Strychnine nitrate
FORMULA     C21H23N2O2. NO3
EXACT_MASS  397.1638
MOL_WEIGHT  397.4244
EFFICACY    Convulsant inducer, Rodenticide, Glycine receptor alpha-1 antagonist
COMMENT     See [CPD:C06522]
TARGET      GLRA1 [HSA:2741] [KO:K05193]
DBLINKS     CAS: 66-32-0
            PubChem: 172232563
ATOM        29
            1   C1z C     8.1900  -16.7300
            2   C1y C     8.9600  -17.7800
            3   C1y C     8.8200  -15.5400
            4   C8y C     6.9300  -17.1500
            5   C1x C     6.7900  -16.1000
            6   C1y C    10.2200  -17.7800
            7   N1y N     8.1900  -18.8300
            8   N2y N     7.9800  -14.3500 #+
            9   C1x C    10.0800  -15.5400
            10  C8y C     6.9300  -18.4800
            11  C8x C     5.8100  -16.4500
            12  C1x C     6.6500  -14.4900
            13  C1y C    10.7800  -16.4500
            14  C1y C    10.8500  -18.8300
            15  C5x C     8.6800  -20.0200
            16  C1x C    11.4100  -14.9800
            17  C8x C     5.8100  -19.1100
            18  C8x C     4.6200  -17.1500
            19  C2y C    12.0400  -16.1700
            20  C1x C    10.0100  -20.1600
            21  O2x O    12.1100  -19.1100
            22  O5x O     7.9100  -21.1400
            23  C8x C     4.6200  -18.4100
            24  C2x C    13.0900  -16.9400
            25  C1x C    13.1600  -18.2700
            26  N2b N    16.3100  -18.4100 #+
            27  O3a O    17.5224  -19.1100 #-
            28  O3a O    14.8176  -19.0400 #-
            29  O3a O    16.3100  -17.0100
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   15  22 2
            22   17  23 1
            23   19  24 2
            24   21  25 1
            25    7  10 1
            26    8  12 1
            27    9  13 1
            28   15  20 1
            29   16  19 1
            30   18  23 2
            31   24  25 1
            32   26  27 1
            33   26  28 1
            34   26  29 2
///
ENTRY       D10471                      Drug
NAME        Idraparinux sodium (USAN)
FORMULA     C38H55O49S7. 9Na
EXACT_MASS  1725.8936
MOL_WEIGHT  1727.1768
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
EFFICACY    Antithrombotic, Factor Xa inhibitor
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 149920-56-9
            PubChem: 172232564
ATOM        103
            1   C1y C    11.5056  -17.4456
            2   C1y C    11.5056  -18.8605
            3   C1y C    12.7310  -19.5680
            4   C1y C    13.9564  -18.8605
            5   C1y C    13.9564  -17.4456
            6   O2x O    12.7310  -16.7381
            7   O2a O    10.2804  -16.7381
            8   O2a O    10.2804  -19.5680
            9   C1b C    15.2006  -16.7270
            10  O2a O    15.2003  -15.3233
            11  S4a S    13.9628  -14.6092
            12  O1d O    12.7491  -15.3103
            13  O1d O    15.1653  -13.9083
            14  O1d O    12.7544  -13.9117 #-
            15  O2a O    15.2006  -19.5791
            16  C1y C    16.4186  -18.8759
            17  O2a O    12.7310  -20.9826
            18  S4a S    12.7310  -22.3975
            19  O1d O    12.7366  -23.8736 #-
            20  O1d O    11.4887  -22.3373
            21  O1d O    13.9392  -22.3372
            22  S4a S     8.8599  -19.5776
            23  O1d O     8.8547  -18.2210
            24  O1d O     8.8095  -21.0713
            25  O1d O     7.4733  -19.5870 #-
            26  C1a C    10.2803  -15.3234
            27  O2x O    17.6135  -19.5660
            28  C1y C    18.8390  -18.8588
            29  C1y C    18.8392  -17.4439
            30  C1y C    17.6442  -16.7537
            31  C1y C    16.4187  -17.4610
            32  O2a O    16.4326  -16.0313
            33  O2a O    17.6442  -15.3233
            34  C1a C    18.9047  -14.6494
            35  O2a O    20.0817  -16.7264
            36  C1y C    21.3002  -17.4299
            37  C6a C    18.8804  -20.4971
            38  O6a O    18.8800  -21.9024 #-
            39  C1y C    21.3005  -18.8601
            40  C1y C    22.5259  -19.5674
            41  C1y C    23.7512  -18.8597
            42  C1y C    23.7509  -17.4295
            43  O2x O    22.5253  -16.7223
            44  O6a O    17.7349  -21.1764
            45  C1b C    24.9646  -16.7286
            46  O2a O    24.9643  -15.3233
            47  S4a S    23.7262  -14.6087
            48  O1d O    22.5118  -15.3100
            49  O1d O    24.8581  -13.7668
            50  O1d O    22.5178  -13.9111 #-
            51  O2a O    21.3068  -20.2748
            52  S4a S    21.3132  -21.6901
            53  O1d O    21.2884  -23.1110 #-
            54  O1d O    20.2520  -21.6843
            55  O1d O    22.5547  -21.6732
            56  O2a O    23.5873  -20.6290
            57  S4a S    24.4955  -21.7796
            58  O1d O    25.5006  -22.4205 #-
            59  O1d O    23.9824  -23.0686
            60  O1d O    25.0288  -20.4397
            61  O2a O    24.9721  -19.5643
            62  C1y C    26.1771  -18.8681
            63  C1y C    27.3790  -19.5617
            64  C1y C    28.6042  -18.8540
            65  C1y C    28.6039  -17.4391
            66  C1y C    27.4020  -16.7455
            67  O2x O    26.1768  -17.4533
            68  C6a C    27.4016  -15.3234
            69  O6a O    26.1925  -14.6255 #-
            70  O6a O    28.6432  -14.6060
            71  O2a O    29.8428  -16.7233
            72  C1y C    31.0641  -17.4279
            73  C1y C    31.0649  -18.8601
            74  C1y C    32.2908  -19.5668
            75  C1y C    33.5157  -18.8587
            76  C1y C    33.5149  -17.4265
            77  O2x O    32.2892  -16.7198
            78  O2a O    29.4952  -19.8554
            79  O2a O    27.3794  -20.6996
            80  C1b C    34.7261  -16.7265
            81  O2a O    35.9448  -17.4294
            82  S4a S    37.1390  -16.7393
            83  O1d O    38.3465  -17.4360
            84  O1d O    38.0581  -15.7478 #-
            85  O1d O    35.8955  -16.0217
            86  O2a O    34.7362  -19.5625
            87  C1a C    35.9392  -18.8667
            88  O2a O    32.2915  -20.9827
            89  C1a C    33.5273  -21.6955
            90  O2a O    31.0024  -20.1451
            91  C1a C    31.0401  -21.5488
            92  C1a C    16.4326  -14.6284
            93  C1a C    29.4952  -21.2583
            94  C1a C    28.4971  -21.6656
            95  Z   Na   11.0812  -13.1348 #+
            96  Z   Na    5.6338  -19.4972 #+
            97  Z   Na   10.7431  -23.8211 #+
            98  Z   Na   18.3680  -22.9637 #+
            99  Z   Na   22.2591  -12.7056 #+
            100 Z   Na   21.1271  -24.0957 #+
            101 Z   Na   25.3119  -23.8025 #+
            102 Z   Na   26.4330  -13.4130 #+
            103 Z   Na   37.9646  -14.5450 #+
BOND        98
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     2   8 1 #Up
            9     5   9 1 #Down
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   11  13 2
            14   11  14 1
            15    4  15 1 #Up
            16   16  15 1 #Up
            17    3  17 1 #Down
            18   17  18 1
            19   18  19 1
            20   18  20 2
            21   18  21 2
            22    8  22 1
            23   22  23 2
            24   22  24 2
            25   22  25 1
            26    7  26 1
            27   16  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   16  31 1
            33   31  32 1 #Down
            34   30  33 1 #Up
            35   33  34 1
            36   29  35 1 #Down
            37   36  35 1 #Up
            38   28  37 1 #Down
            39   37  38 1
            40   36  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   36  43 1
            46   37  44 2
            47   42  45 1 #Down
            48   45  46 1
            49   46  47 1
            50   47  48 2
            51   47  49 2
            52   47  50 1
            53   39  51 1 #Up
            54   51  52 1
            55   52  53 1
            56   52  54 2
            57   52  55 2
            58   40  56 1 #Down
            59   56  57 1
            60   57  58 1
            61   57  59 2
            62   57  60 2
            63   41  61 1 #Up
            64   62  61 1 #Down
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   62  67 1
            71   66  68 1 #Down
            72   68  69 1
            73   68  70 2
            74   65  71 1 #Up
            75   72  71 1 #Up
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80   76  77 1
            81   72  77 1
            82   64  78 1 #Down
            83   63  79 1 #Up
            84   76  80 1 #Down
            85   80  81 1
            86   81  82 1
            87   82  83 2
            88   82  84 1
            89   82  85 2
            90   75  86 1 #Up
            91   86  87 1
            92   74  88 1 #Down
            93   88  89 1
            94   73  90 1 #Up
            95   90  91 1
            96   32  92 1
            97   78  93 1
            98   79  94 1
///
ENTRY       D10472                      Drug
NAME        Imilecleucel-T (USAN);
            Tcelna (TN)
EFFICACY    Immunoresponse modulator
COMMENT     Cellular therapy product
            Immunotherapy for the treatment of multiple sclerosis
DBLINKS     PubChem: 172232565
///
ENTRY       D10473                      Drug
NAME        Insulin peglispro (USAN/INN)
FORMULA     C259H385N65O79S6 [C2H4O]n
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01797  Insulin analog, long-acting
EFFICACY    Antidiabetic, Insulin receptor agonist
COMMENT     See Insulin lispro [DR:D04477]
            Treatment of type 1 and type 2 diabetes
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     CAS: 1200440-65-8
            PubChem: 172232566
///
ENTRY       D10474                      Drug
NAME        Iodine povacrylex (USAN)
FORMULA     ((C11H20O2)l. (C6H9NO)m. (C5H8O2)n)x. xI2. xNaI
EFFICACY    Antiseptic (topical)
COMMENT     Component of Duraprep (TN)
DBLINKS     CAS: 845736-10-9
            PubChem: 172232567
ATOM        38
            1   O6a O    12.1100  -22.3300
            2   C7a C    13.3224  -23.0300
            3   O7a O    14.5179  -22.3396
            4   C1c C    13.3225  -24.4298
            5   C1a C    15.7781  -25.8202
            6   Z   *     9.8532  -26.2597
            7   C1a C    14.5179  -23.7395
            8   Z   *    16.9594  -25.1247
            9   C1a C    14.5180  -20.9303
            10  C1x C    21.2100  -21.3500
            11  C1x C    21.2100  -22.7500
            12  N1y N    22.4224  -23.4500
            13  C5x C    23.6349  -22.7500
            14  C1x C    23.6349  -21.3500
            15  O5x O    24.8660  -23.4610
            16  C1b C    22.4224  -24.8498
            17  Z   *    19.8632  -26.3297
            18  C1a C    24.3180  -25.9602
            19  Z   *    27.0494  -24.4422
            20  C1b C    32.2000  -25.8300
            21  C1a C    33.4124  -26.5300
            22  Z   *    29.7276  -27.1600
            23  Z   *    34.6079  -25.8396
            24  C7a C    32.2000  -24.4300
            25  O7a O    33.4124  -23.7300
            26  O6a O    30.9876  -23.7300
            27  C1b C    33.4125  -22.3302
            28  C1b C    34.6081  -21.6398
            29  C1b C    34.6082  -20.2303
            30  C1b C    35.7995  -19.5424
            31  C1b C    35.7997  -18.1303
            32  C1c C    36.9899  -17.4431
            33  C1a C    38.1742  -18.1269
            34  C1a C    36.9902  -16.0303
            35  X   I    49.4200  -29.2600
            36  X   I    50.6324  -29.9600
            37  X   I    55.0900  -29.8200
            38  Z   Na   56.3024  -30.5200
BOND        34
            1     1   2 2
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 1
            7     5   8 1
            8     3   9 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   13  15 2
            15   12  16 1
            16   16  17 1
            17   16  18 1
            18   18  19 1
            19   20  21 1
            20   20  22 1
            21   21  23 1
            22   20  24 1
            23   24  25 1
            24   24  26 2
            25   25  27 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   32  33 1
            32   32  34 1
            33   35  36 1
            34   37  38 1
BRACKET     1    10.4300  -27.2300   10.4300  -19.6000
            1    16.1700  -19.6000   16.1700  -27.2300
            1  n
  ORIGINAL  1    1   2   3   4   5   7   9
  REPEAT    1 
            2    20.4400  -27.0900   20.4400  -19.5300
            2    26.3200  -19.5300   26.3200  -27.0900
            2  m
  ORIGINAL  2   10  11  12  13  14  15  16  18
  REPEAT    2 
            3    30.5200  -27.6500   30.5200  -13.7200
            3    39.4100  -13.7200   39.4100  -27.6500
            3  l
  ORIGINAL  3   20  21  23  24  25  26  27  28  29  30  31  32  33  34
  REPEAT    3 
            4    48.8600  -30.8700   48.8600  -28.1400
            4    51.4500  -28.1400   51.4500  -30.8700
            4  x
  ORIGINAL  4   35  36
  REPEAT    4 
            5    54.7400  -31.0100   54.7400  -28.2800
            5    57.3300  -28.2800   57.3300  -31.0100
            5  x
  ORIGINAL  5   37  38
  REPEAT    5 
            6     8.0500  -31.7100    8.0500   -9.9400
            6    42.6300   -9.9400   42.6300  -31.7100
            6  x
  ORIGINAL  6    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            6   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            6   33  34
  REPEAT    6 
///
ENTRY       D10475                      Drug
NAME        Ioforminol (USAN/INN)
FORMULA     C33H40I6N6O15
EXACT_MASS  1521.682
MOL_WEIGHT  1522.1287
EFFICACY    Diagnostic aid (contrast medium)
DBLINKS     CAS: 1095110-48-7
            PubChem: 172232568
ATOM        60
            1   O1a O     9.1000  -22.4700
            2   C1b C    10.3124  -23.1700
            3   C1c C    11.5079  -22.4796
            4   C1b C    12.6953  -23.1651
            5   N1b N    13.8865  -22.4771
            6   C5a C    15.0760  -23.1638
            7   C8y C    16.2661  -22.4765
            8   C8y C    17.4562  -23.1635
            9   C8y C    18.6686  -22.4634
            10  C8y C    18.6685  -21.0634
            11  C8y C    17.4785  -20.3764
            12  C8y C    16.2661  -21.0765
            13  N1c N    19.8999  -23.1744
            14  C1b C    21.0992  -22.4818
            15  C1c C    22.2846  -23.1662
            16  C1b C    23.4768  -22.4777
            17  N1c N    24.6658  -23.1641
            18  C8y C    25.8562  -22.4766
            19  C8y C    27.0461  -23.1635
            20  C8y C    28.2585  -22.4635
            21  C8y C    28.2585  -21.0635
            22  C8y C    27.0686  -20.3766
            23  C8y C    25.8562  -21.0766
            24  C5a C    29.4899  -23.1744
            25  N1b N    30.6892  -22.4819
            26  C1b C    31.8746  -23.1662
            27  C1c C    33.0668  -22.4777
            28  C1b C    34.2558  -23.1641
            29  O1a O    35.4462  -22.4766
            30  O1a O    11.5080  -21.0703
            31  O5a O    15.0762  -24.5698
            32  X   I    19.8940  -20.3556
            33  X   I    15.0314  -20.3635
            34  X   I    17.4564  -24.5698
            35  C5a C    17.4783  -18.9702
            36  N1b N    16.2821  -18.2795
            37  O5a O    18.7069  -18.2606
            38  C1b C    16.2819  -16.8703
            39  C1c C    15.0905  -16.1824
            40  O1a O    13.9056  -16.8666
            41  C1b C    15.0902  -14.7703
            42  O1a O    13.9000  -14.0832
            43  C4a C    19.8999  -24.5699
            44  O4a O    18.6726  -25.2786
            45  O1a O    22.2848  -24.5698
            46  C4a C    24.6660  -24.5698
            47  O4a O    25.8590  -25.2585
            48  X   I    29.4841  -20.3557
            49  X   I    24.6213  -20.3636
            50  X   I    27.0463  -24.5698
            51  O5a O    29.4898  -24.5699
            52  O1a O    33.0669  -21.0703
            53  C5a C    27.0684  -18.9702
            54  O5a O    25.8721  -18.2795
            55  N1b N    28.2970  -18.2606
            56  C1b C    28.2967  -16.8701
            57  C1c C    29.4965  -16.1771
            58  O1a O    30.6861  -16.8637
            59  C1b C    29.4964  -14.7702
            60  O1a O    30.6890  -14.0814
BOND        61
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31    3  30 1
            32    6  31 2
            33   10  32 1
            34   12  33 1
            35    8  34 1
            36   11  35 1
            37   35  36 1
            38   35  37 2
            39   36  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 1
            43   41  42 1
            44   13  43 1
            45   43  44 2
            46   15  45 1
            47   17  46 1
            48   46  47 2
            49   21  48 1
            50   23  49 1
            51   19  50 1
            52   24  51 2
            53   27  52 1
            54   22  53 1
            55   53  54 2
            56   53  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   57  59 1
            61   59  60 1
///
ENTRY       D10476                      Drug
NAME        Lusutrombopag (JAN/USAN/INN);
            Mulpleta (TN)
FORMULA     C29H32Cl2N2O5S
EXACT_MASS  590.1409
MOL_WEIGHT  591.5458
CLASS       Metabolizing enzyme substrate
             DG02978  CYP4A11 substrate
REMARK      Therapeutic category: 3399
            ATC code: B02BX07
            Product: D10476<JP/US>
EFFICACY    Antithrombocytopenia, Thrombopoietin receptor agonist
  DISEASE   Thrombocytopenia [DS:H00978]
TARGET      MPL (TPOR, CD110) [HSA:4352] [KO:K05082]
METABOLISM  Enzyme: CYP4A11 [HSA:1579]
DBLINKS     CAS: 1110766-97-6
            PubChem: 172232569
ATOM        39
            1   C8y C    13.5100  -30.7300
            2   N5x N    14.9100  -30.7300
            3   C8y C    15.3300  -29.4000
            4   S2x S    14.2100  -28.5600
            5   C8x C    13.0900  -29.4000
            6   C5a C    17.7800  -29.4000
            7   N1b N    16.5900  -28.7000
            8   C8y C    18.9700  -28.7000
            9   C8x C    20.1600  -29.4000
            10  C8y C    21.4200  -28.7000
            11  C8y C    21.4200  -27.3000
            12  C8y C    20.1600  -26.6000
            13  C8x C    18.9700  -27.3000
            14  O5a O    17.7800  -30.8000
            15  X   Cl   22.6100  -29.4000
            16  C2b C    22.6100  -26.5300
            17  C2c C    23.8000  -27.2300
            18  C6a C    24.9900  -26.5300
            19  O6a O    24.9900  -25.1300
            20  C8y C    12.6700  -31.8500
            21  C8x C    11.2700  -31.8500
            22  C8x C    10.5700  -33.0400
            23  C8x C    11.2700  -34.3000
            24  C8y C    12.6700  -34.3000
            25  C8y C    13.3700  -33.0400
            26  O2a O    14.7700  -33.0400
            27  C1a C    15.5400  -34.2300
            28  C1c C    13.3700  -35.4900
            29  C1a C    14.7700  -35.4900
            30  O2a O    12.6700  -36.6800
            31  C1b C    11.2700  -36.6800
            32  C1b C    10.5700  -37.8700
            33  C1b C     9.1700  -37.8700
            34  C1b C     8.4700  -39.0600
            35  C1b C     7.0700  -39.0600
            36  C1a C     6.3700  -40.2500
            37  X   Cl   20.1428  -25.2001
            38  C1a C    23.8000  -28.6300
            39  O6a O    26.2053  -27.2251
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     3   7 1
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 2
            16   10  15 1
            17   11  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    1  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   24  28 1
            31   28  29 1 #Down
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   12  37 1
            40   17  38 1
            41   18  39 1
///
ENTRY       D10477                      Drug
NAME        Mericitabine (USAN/INN)
FORMULA     C18H26FN3O6
EXACT_MASS  399.1806
MOL_WEIGHT  399.4139
CLASS       Antiviral
             DG01440  Arabinofuranosyl type antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 940908-79-2
            PubChem: 172232570
ATOM        28
            1   C1z C    22.3300  -16.7300
            2   C1y C    22.6800  -15.3300
            3   O2x O    21.5600  -14.5600
            4   C1y C    20.4400  -15.4000
            5   C1y C    20.9300  -16.7300
            6   N5x N    26.3200  -14.6300
            7   C8y C    26.3200  -13.2300
            8   C8x C    25.1300  -12.5300
            9   C8x C    23.8700  -13.2300
            10  N4y N    23.8700  -14.6300
            11  C8y C    25.1300  -15.3300
            12  O5x O    25.1300  -16.7300
            13  N1a N    27.5100  -12.5300
            14  C1b C    19.2500  -14.7000
            15  O7a O    18.0600  -15.4000
            16  C7a C    16.8700  -14.7000
            17  C1c C    15.6800  -15.4000
            18  O6a O    16.8700  -13.3000
            19  C1a C    14.4900  -14.7000
            20  C1a C    15.6800  -16.8000
            21  O7a O    19.7400  -17.4300
            22  C7a C    19.7400  -18.8300
            23  C1c C    18.5500  -19.5300
            24  O6a O    20.9300  -19.5300
            25  C1a C    17.3600  -18.8300
            26  C1a C    18.5500  -20.9300
            27  X   F    23.7300  -16.7300
            28  C1a C    22.3300  -18.1300
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    2  10 1 #Up
            13   11  12 2
            14    7  13 1
            15    4  14 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   17  20 1
            22    5  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   23  26 1
            28    1  27 1 #Down
            29    1  28 1 #Up
///
ENTRY       D10478                      Drug
NAME        Naldemedine tosylate (JAN/USAN);
            Naldemedine tosilate;
            Symproic (TN)
FORMULA     C32H34N4O6. C7H8O3S
EXACT_MASS  742.2673
MOL_WEIGHT  742.8372
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
            Gastrointestinal agent
             DG01770  Laxative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2359
            ATC code: A06AH05
            Chemical structure group: DG01342
            Product (DG01342): D10478<JP/US>
EFFICACY    Anti-emetic, Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced gastrointestinal symptoms
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1345728-04-2
            PubChem: 172232571
ATOM        53
            1   C8y C    16.2400  -12.0400
            2   C8y C    16.2400  -13.3700
            3   C8y C    17.3600  -14.0700
            4   C8y C    18.6200  -13.3700
            5   C8x C    18.6200  -12.0400
            6   C8x C    17.3600  -11.3400
            7   C1z C    17.3600  -15.4700
            8   C1z C    18.6200  -16.1000
            9   C1y C    19.7400  -15.4700
            10  C1x C    19.7400  -14.0700
            11  C1y C    16.2400  -16.1000
            12  C2y C    16.2400  -17.5000
            13  C2y C    17.3600  -18.2000
            14  C1x C    18.6200  -17.5000
            15  O2x O    15.1200  -14.7700
            16  O1a O    15.0500  -11.3400
            17  O1a O    15.0500  -18.2000
            18  C5a C    17.3600  -19.5300
            19  N1b N    18.5500  -20.2300
            20  O5a O    16.2400  -20.2300
            21  C1d C    19.6700  -19.5300
            22  C1x C    18.6200  -14.7700
            23  N1y N    20.9300  -16.1000
            24  C1x C    20.9300  -14.7700
            25  O1a O    19.7400  -17.0100
            26  C1b C    22.2600  -16.1000
            27  C1y C    22.9600  -17.2900
            28  C1x C    22.9600  -18.6200
            29  C1x C    24.1500  -17.9200
            30  C8y C    20.8600  -20.2300
            31  O2x O    20.8600  -21.5600
            32  N5x N    22.1900  -22.0500
            33  C8y C    22.9600  -20.9300
            34  N5x N    22.1900  -19.8100
            35  C8y C    24.3600  -20.9300
            36  C8x C    24.9900  -22.1200
            37  C8x C    26.3200  -22.1200
            38  C8x C    27.0200  -20.9300
            39  C8x C    26.3900  -19.7400
            40  C8x C    25.0600  -19.7400
            41  C1a C    19.6700  -18.2000
            42  C1a C    20.8600  -18.8300
            43  C8x C    28.4200  -18.4800
            44  C8x C    28.4200  -19.8800
            45  C8y C    29.6800  -20.5800
            46  C8x C    30.8700  -19.8800
            47  C8x C    30.8700  -18.4800
            48  C8y C    29.6800  -17.7800
            49  S4a S    29.6800  -16.3800
            50  O1d O    31.0800  -16.3800
            51  O1d O    28.2800  -16.3800
            52  O1d O    29.6800  -14.9800
            53  C1a C    29.6800  -21.9800
BOND        60
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 1
            17    2  15 1
            18   11  15 1 #Down
            19    1  16 1
            20   12  17 1
            21   13  18 1
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25    7  22 1 #Up
            26    9  23 1 #Up
            27   23  24 1
            28   22  24 1
            29    8  25 1 #Up
            30   23  26 1
            31   26  27 1
            32   28  29 1
            33   29  27 1
            34   27  28 1
            35   21  30 1
            36   30  31 1
            37   31  32 1
            38   32  33 2
            39   33  34 1
            40   30  34 2
            41   33  35 1
            42   35  36 2
            43   36  37 1
            44   37  38 2
            45   38  39 1
            46   39  40 2
            47   35  40 1
            48   21  41 1
            49   21  42 1
            50   43  44 2
            51   44  45 1
            52   45  46 2
            53   46  47 1
            54   47  48 2
            55   43  48 1
            56   48  49 1
            57   49  50 2
            58   49  51 2
            59   49  52 1
            60   45  53 1
///
ENTRY       D10479                      Drug
NAME        Naloxegol (USAN/INN)
FORMULA     C34H53NO11
EXACT_MASS  651.3619
MOL_WEIGHT  651.7847
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
            Gastrointestinal agent
             DG01770  Laxative
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: A06AH03
            Chemical structure group: DG00078
            Product (DG00078): D10375<US>
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 854601-70-0
            PubChem: 172232572
            ChEBI: 82975
ATOM        46
            1   C8y C    12.8100  -12.9500
            2   C8y C    12.8100  -14.3500
            3   C8y C    14.0000  -15.0500
            4   C8y C    15.1900  -14.3500
            5   C8x C    15.1900  -12.9500
            6   C8x C    14.0000  -12.2500
            7   C1z C    14.0000  -16.3800
            8   C1z C    15.1900  -17.0800
            9   C1y C    16.3800  -16.3800
            10  C1x C    16.3800  -15.0500
            11  C1y C    12.8100  -17.0800
            12  C1y C    12.8100  -18.4800
            13  C1x C    14.0000  -19.1800
            14  C1x C    15.1900  -18.4800
            15  O2x O    11.8300  -15.6800
            16  O1a O    11.6200  -12.2500
            17  O1a O    16.3800  -17.7800
            18  C1x C    15.1900  -15.6800
            19  N1y N    17.5700  -17.0800
            20  C1x C    17.5700  -15.6800
            21  C1b C    18.9700  -17.0800
            22  C2b C    19.6700  -18.2700
            23  C2a C    21.0000  -18.2700
            24  O2a O    11.6200  -19.1800
            25  C1b C    11.6200  -20.5100
            26  C1b C    12.8100  -21.2100
            27  O2a O    14.0000  -20.5800
            28  C1b C    15.1900  -21.2100
            29  C1b C    16.3800  -20.5100
            30  O2a O    17.5000  -21.2100
            31  C1b C    18.6900  -20.5100
            32  C1b C    19.8800  -21.2100
            33  O2a O    21.0700  -20.5100
            34  C1b C    22.1900  -21.2100
            35  C1b C    23.3800  -20.5100
            36  O2a O    24.5700  -21.2100
            37  C1b C    25.7600  -20.5100
            38  C1b C    26.8800  -21.2100
            39  O2a O    28.0700  -20.5100
            40  C1b C    29.2600  -21.2100
            41  C1b C    30.4500  -20.5100
            42  O2a O    30.4500  -19.1800
            43  C1b C    29.1900  -18.4800
            44  C1b C    28.0000  -19.1100
            45  O2a O    26.8800  -18.4800
            46  C1a C    25.6900  -19.1800
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    8  14 1
            17    2  15 1
            18   11  15 1 #Down
            19    1  16 1
            20    8  17 1 #Up
            21    7  18 1 #Up
            22    9  19 1 #Up
            23   19  20 1
            24   18  20 1
            25   19  21 1
            26   21  22 1
            27   22  23 2
            28   12  24 1 #Down
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
///
ENTRY       D10480            Mixture   Drug
NAME        Irbesartan and trichlormethiazide;
            Irtra (TN)
COMPONENT   Irbesartan [DR:D00523], Trichlormethiazide [DR:D00658]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2149
            ATC code: C09DA04
            Product: D10480<JP>
EFFICACY    Antihypertensive
COMMENT     Irbesartan is metabolized via glucuronide conjugation and CYP2C9.
METABOLISM  Enzyme: CYP2C9 [HSA:1559], UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 172232573
///
ENTRY       D10481                      Drug
NAME        Nintedanib (USAN/INN);
            Ofev (TN)
FORMULA     C31H33N5O4
EXACT_MASS  539.2533
MOL_WEIGHT  539.6248
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: L01EX09
            Chemical structure group: DG01374
            Product (DG01374): D10396<JP/US>
EFFICACY    Antifibrosis, Tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR2 (CD332) [HSA:2263] [KO:K05093]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
METABOLISM  Enzyme: UGT [KO:K00699]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 656247-17-5
            PubChem: 172232574
            ChEBI: 85164
            PDB-CCD: XIN
ATOM        40
            1   C8x C    25.2556  -21.4967
            2   C8x C    24.0008  -20.7996
            3   C8y C    22.8158  -21.4967
            4   C8x C    22.8158  -22.8909
            5   C8x C    24.0008  -23.5880
            6   C8y C    25.2556  -22.8909
            7   N1b N    21.6307  -20.8693
            8   C2c C    20.5153  -21.6361
            9   C2y C    19.2606  -21.0087
            10  C8y C    20.5153  -23.0303
            11  C8x C    19.3303  -23.7274
            12  C8x C    19.3303  -25.1216
            13  C8x C    20.5153  -25.8187
            14  C8x C    21.7701  -25.1216
            15  C8x C    21.7701  -23.7274
            16  C5x C    19.0515  -19.6145
            17  N1x N    17.6572  -19.3357
            18  C8y C    16.9601  -20.5905
            19  C8y C    17.9361  -21.6361
            20  O5x O    20.0273  -18.6387
            21  C8x C    15.6357  -20.9390
            22  C8y C    15.2174  -22.2635
            23  C8x C    16.1933  -23.3091
            24  C8x C    17.5875  -22.9606
            25  O7a O    12.8472  -22.2635
            26  C7a C    14.0323  -22.9606
            27  O6a O    14.0323  -24.3548
            28  C1a C    11.6622  -22.9606
            29  N1c N    26.6100  -23.6985
            30  C5a C    27.8252  -23.0195
            31  C1a C    26.5904  -25.0904
            32  O5a O    28.9896  -23.7139
            33  C1b C    27.8454  -21.6115
            34  N1y N    29.0744  -20.9252
            35  C1x C    30.2440  -21.6231
            36  C1x C    31.4594  -20.9446
            37  N1y N    31.4794  -19.5527
            38  C1x C    30.3098  -18.8548
            39  C1x C    29.0944  -19.5334
            40  C1a C    32.7094  -18.8663
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   1 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  19 1
            22   16  20 2
            23   18  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 2
            28   25  26 1
            29   26  22 1
            30   26  27 2
            31   25  28 1
            32    6  29 1
            33   29  30 1
            34   29  31 1
            35   30  32 2
            36   30  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   34  39 1
            44   37  40 1
///
ENTRY       D10482                      Drug
NAME        Ocaratuzumab (USAN/INN)
FORMULA     C6464H10016N1712O2010S44
EXACT_MASS  145192.1877
MOL_WEIGHT  145281.8162
EFFICACY    Antineoplastic, Anti-CD20 antibody
COMMENT     Monoclonal antibody
TARGET      CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 1169956-08-4
            PubChem: 172232575
///
ENTRY       D10483                      Drug
NAME        Peginterferon beta-1a (USAN/INN);
            Plegridy (TN)
FORMULA     C913H1417N246O256PS7 [C2H4O]n
SEQUENCE    *MSYNLLGFLQ RSSNFQCQKL LWQLNGRLEY CLKDRMNFDI PEEIKQLQQF QKEDAALTIY
            EMLQNIFAIF RQDSSSTGWN ETIVENLLAN VYHQINHLKT VLEEKLEKED FTRGKLMS*SL
            HLKRYYGRIL HYLKAKEYSH CAWTIVRVEI LRNFYFINRL TGYLRN
            (Disulfide bridge: 31-141)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB13
            Product: D10483<US>
EFFICACY    Immunomodulator, Biological response modifier
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Treatment of multiple sclerosis
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 1211327-92-2
            PubChem: 172232576
///
ENTRY       D10484                      Drug
NAME        Pegnivacogin (USAN)
FORMULA     C327H422F11N114O213P31 (C2H4O)n
REMARK      Chemical structure group: DG01399
EFFICACY    Anticoagulant
COMMENT     RNA aptamer
TARGET      F9 [HSA:2158] [KO:K01321]
DBLINKS     CAS: 959716-28-0
            PubChem: 172232577
///
ENTRY       D10485                      Drug
NAME        Pexastimogene devacirepvec (USAN)
EFFICACY    Antineoplastic
COMMENT     Oncolytic virus
DBLINKS     CAS: 1058624-46-6
            PubChem: 172232578
///
ENTRY       D10486                      Drug
NAME        Pimasertib hydrochloride (USAN)
FORMULA     C15H15FIN3O3. HCl
EXACT_MASS  466.9909
MOL_WEIGHT  467.6617
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      Chemical structure group: DG01410
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
DBLINKS     CAS: 1236361-78-6
            PubChem: 172232579
ATOM        24
            1   C8x C    18.6200  -13.9300
            2   C8x C    18.6200  -15.3300
            3   C8y C    19.8800  -16.0300
            4   C8y C    21.0700  -15.3300
            5   C8x C    21.0700  -13.9300
            6   C8y C    19.8800  -13.2300
            7   X   I    19.8800  -11.8300
            8   N1b N    19.8800  -17.4300
            9   C8y C    18.6200  -18.2000
            10  C8x C    17.4300  -17.5000
            11  N5x N    16.2400  -18.2000
            12  C8x C    16.2400  -19.6000
            13  C8x C    17.4300  -20.3000
            14  C8y C    18.6200  -19.6000
            15  C5a C    19.8800  -20.3000
            16  N1b N    21.0700  -19.6000
            17  C1b C    22.2600  -20.3000
            18  C1c C    23.4500  -19.6000
            19  C1b C    24.6400  -20.2300
            20  O1a O    25.8300  -19.6000
            21  O5a O    19.8800  -21.7000
            22  X   F    22.3300  -16.1000
            23  O1a O    23.4500  -18.1300
            24  X   Cl   28.0700  -15.1900
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  21 2
            23    4  22 1
            24   18  23 1 #Down
///
ENTRY       D10487                      Drug
NAME        Rivipansel (USAN/INN)
FORMULA     C58H74N6O31S3
EXACT_MASS  1446.3561
MOL_WEIGHT  1447.4248
EFFICACY    Selectin inhibitor
COMMENT     Treatment of sickle cell vaso-occlusive crisis
TARGET      SELE (CD62E) [HSA:6401] [KO:K06494]
DBLINKS     CAS: 927881-99-0
            PubChem: 172232580
ATOM        98
            1   N4x N    12.3900   -7.7700
            2   C8y C    12.3900   -9.1700
            3   C8x C    13.5800   -9.8700
            4   C8y C    14.8400   -9.1700
            5   N4x N    14.8400   -7.7700
            6   C8y C    13.5800   -7.0700
            7   O5x O    13.5800   -5.6700
            8   O5x O    11.2000   -9.8700
            9   C5a C    16.0300   -9.8700
            10  O5a O    17.2200   -9.1700
            11  N1b N    16.0300  -11.2700
            12  C1y C    17.2200  -11.9700
            13  C1y C    17.2200  -13.3700
            14  C1y C    18.4800  -14.0700
            15  C1x C    19.6700  -13.3700
            16  C1y C    19.6700  -11.9700
            17  C1x C    18.4800  -11.2700
            18  C5a C    20.8600  -11.2700
            19  N1b N    22.0500  -11.9700
            20  O5a O    20.8600   -9.8700
            21  C1b C    23.2400  -11.2700
            22  C1b C    24.4300  -11.9700
            23  N1b N    24.4300  -13.3700
            24  C5a C    25.6200  -14.0700
            25  O5a O    26.8100  -13.3700
            26  C1b C    25.6200  -15.4700
            27  O2a O    26.8100  -16.1700
            28  C1b C    26.8100  -17.5700
            29  C1b C    28.0000  -18.2700
            30  O2a O    28.0000  -19.6700
            31  C1b C    29.1900  -20.3700
            32  C5a C    29.1900  -21.7700
            33  O5a O    30.3800  -22.4700
            34  N1b N    28.0000  -22.4700
            35  C8y C    28.0000  -23.8700
            36  C8y C    26.8100  -24.5700
            37  C8y C    26.8100  -25.9700
            38  C8x C    28.0000  -26.6700
            39  C8y C    29.1900  -25.9700
            40  C8x C    29.1900  -24.5700
            41  C8y C    25.5500  -23.8700
            42  C8x C    24.3600  -24.5700
            43  C8y C    24.3600  -25.9700
            44  C8x C    25.5500  -26.6700
            45  S4a S    25.5500  -22.4700
            46  S4a S    23.1700  -26.6700
            47  S4a S    30.3800  -26.6700
            48  O2a O    16.0300  -14.0700
            49  C1y C    14.6300  -14.0700
            50  O2x O    13.9300  -12.8800
            51  C1y C    12.5300  -12.8800
            52  C1y C    11.8300  -14.0700
            53  C1y C    12.5300  -15.2600
            54  C1y C    13.9300  -15.2600
            55  O2a O    18.4800  -15.4700
            56  C1y C    17.2900  -16.1700
            57  O2x O    15.8900  -16.1700
            58  C1y C    15.1900  -17.3600
            59  C1y C    15.8200  -18.6200
            60  C1y C    17.2200  -18.6200
            61  C1y C    17.9200  -17.4300
            62  C1b C    13.7900  -17.3600
            63  O1a O    13.0900  -18.6200
            64  O1a O    14.6300  -16.5200
            65  O1a O    11.8300  -16.4500
            66  O1a O    10.4300  -14.0700
            67  C1a C    11.8300  -11.6900
            68  O1a O    15.1200  -19.8100
            69  O2a O    17.9200  -19.8100
            70  O7a O    19.3200  -17.4300
            71  C7a C    20.5100  -16.7300
            72  C8y C    21.7000  -17.4300
            73  O6a O    20.5100  -15.3300
            74  C8x C    21.7000  -18.8300
            75  C8x C    22.8900  -19.5300
            76  C8x C    24.0800  -18.8300
            77  C8x C    24.0800  -17.4300
            78  C8x C    22.8900  -16.7300
            79  C1c C    17.9200  -21.2100
            80  C1b C    16.7300  -21.9100
            81  C6a C    19.1100  -21.9100
            82  O6a O    20.3000  -21.2100
            83  O6a O    19.1100  -23.3100
            84  C1y C    16.7300  -23.3100
            85  C1x C    15.5400  -24.0100
            86  C1x C    15.5400  -25.4100
            87  C1x C    16.7300  -26.1100
            88  C1x C    17.9200  -25.4100
            89  C1x C    17.9200  -24.0100
            90  O1d O    24.1500  -22.4700
            91  O1d O    25.5500  -21.0700
            92  O1d O    31.5700  -27.3700
            93  O1d O    21.9800  -27.3700
            94  O1d O    22.4700  -25.4800
            95  O1d O    23.8700  -27.8600
            96  O1d O    31.0800  -25.4800
            97  O1d O    29.6800  -27.8600
            98  O1d O    26.9500  -22.4700
BOND        105
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 1
            10    9  10 2
            11    9  11 1
            12   12  11 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   16  18 1 #Up
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   24  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 2
            35   32  34 1
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   35  40 1
            43   36  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   37  44 1
            48   41  45 1
            49   43  46 1
            50   39  47 1
            51   13  48 1 #Down
            52   49  48 1 #Up
            53   49  50 1
            54   50  51 1
            55   51  52 1
            56   52  53 1
            57   53  54 1
            58   49  54 1
            59   14  55 1 #Up
            60   56  55 1 #Up
            61   56  57 1
            62   57  58 1
            63   58  59 1
            64   59  60 1
            65   60  61 1
            66   56  61 1
            67   58  62 1 #Up
            68   62  63 1
            69   54  64 1 #Up
            70   53  65 1 #Down
            71   52  66 1 #Down
            72   51  67 1 #Down
            73   59  68 1 #Up
            74   60  69 1 #Up
            75   61  70 1 #Down
            76   71  72 1
            77   71  70 1
            78   71  73 2
            79   72  74 2
            80   74  75 1
            81   75  76 2
            82   76  77 1
            83   77  78 2
            84   72  78 1
            85   69  79 1
            86   79  80 1
            87   79  81 1 #Down
            88   81  82 1
            89   81  83 2
            90   80  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   88  89 1
            96   84  89 1
            97   45  90 2
            98   45  91 1
            99   47  92 1
            100  46  93 1
            101  46  94 2
            102  46  95 2
            103  47  96 2
            104  47  97 2
            105  45  98 2
///
ENTRY       D10488                      Drug
NAME        Serelaxin (USAN/INN);
            Serelaxin (genetical recombination) (JAN)
FORMULA     C256H408N74O74S8
EXACT_MASS  5958.8203
MOL_WEIGHT  5962.9501
SEQUENCE    (Heavy chain)
            DSWMEEVIKL CGRELVRAQI AICGMSTWS
            (Light chain)
            QLYSALANKC CHVGCTKRSL ARFC
            (Disulfide bridge: H11-L11, H23-L24, L10-L15)
            (modified residues: L1:Q=L-pyroglutamic acid [CPD:C01879])
  TYPE      Peptide
REMARK      ATC code: C01DX21
EFFICACY    Vasodilator, Relaxin receptor agonist
COMMENT     Recombinant human relaxin-2 [HSA:6019] [KO:K05255]
            Treatment of acute heart failure
TARGET      RXFP1 [HSA:59350] [KO:K04306]
DBLINKS     CAS: 99489-94-8
            PubChem: 172232581
///
ENTRY       D10489                      Drug
NAME        Sodium glycerophosphate (USAN)
FORMULA     C3H7O6P. 2Na. xH2O
REMARK      ATC code: B05XA14
EFFICACY    Replenisher (phosphate)
COMMENT     Component in intravenous (parenteral) nutrition to provide phosphate
DBLINKS     CAS: 55073-41-1
            PubChem: 172232582
ATOM        13
            1   O1a O    13.2300  -14.4200
            2   C1b C    14.4200  -13.7200
            3   C1c C    15.6100  -14.4200
            4   C1b C    16.8700  -13.7200
            5   O1a O    18.0600  -14.4200
            6   O2b O    15.6100  -15.8200
            7   P1b P    15.6100  -17.2200
            8   O1c O    17.0100  -17.2200 #-
            9   O1c O    14.2100  -17.2200
            10  O1c O    15.6100  -18.6200 #-
            11  Z   Na   18.7600  -18.6900 #+
            12  Z   Na   18.7600  -17.2200 #+
            13  O0  O    23.8700  -16.8000
BOND        9
            1     3   6 1
            2     2   3 1
            3     6   7 1
            4     7   8 1
            5     3   4 1
            6     7   9 2
            7     1   2 1
            8     7  10 1
            9     4   5 1
BRACKET     1    21.4900  -17.9900   21.4900  -15.9600
            1    25.1300  -15.9600   25.1300  -17.9900
            1  x
  ORIGINAL  1   13
  REPEAT    1 
///
ENTRY       D10490                      Drug
NAME        Tafenoquine (USAN)
FORMULA     C24H28F3N3O3
EXACT_MASS  463.2083
MOL_WEIGHT  463.4926
REMARK      ATC code: P01BA07
            Chemical structure group: DG01834
            Product (DG01834): D10490<US> D10670<US>
EFFICACY    Antimalarial
INTERACTION  
DBLINKS     CAS: 106635-80-7
            PubChem: 172232583
            ChEBI: 135752
ATOM        33
            1   C8x C    14.9100  -14.4900
            2   C8x C    14.9100  -13.0200
            3   C8y C    16.1700  -12.3200
            4   C8x C    17.3600  -13.0200
            5   C8y C    17.3600  -14.4900
            6   C8x C    16.1700  -15.1900
            7   O2a O    18.6200  -15.1900
            8   C8y C    18.6200  -16.5900
            9   C8y C    19.8100  -17.2900
            10  C8y C    19.8100  -18.6900
            11  C8y C    18.6200  -19.3900
            12  C8x C    17.3600  -18.6900
            13  C8y C    17.3600  -17.2900
            14  C8y C    21.0700  -16.5900
            15  C8x C    22.3300  -17.2900
            16  C8y C    22.3300  -18.6900
            17  N5x N    21.0700  -19.4600
            18  O2a O    23.5200  -19.4600
            19  C1a C    21.0700  -15.1900
            20  O2a O    16.1700  -16.5900
            21  N1b N    18.6200  -20.8600
            22  C1d C    16.1700  -10.9200
            23  X   F    14.9100  -10.9200
            24  X   F    17.1500  -10.9200
            25  X   F    16.1700   -9.4500
            26  C1a C    14.9800  -17.2900
            27  C1a C    24.7800  -18.7600
            28  C1c C    19.8266  -21.5700
            29  C1b C    21.0363  -20.8847
            30  C1a C    19.8151  -22.9600
            31  C1b C    22.2566  -21.6030
            32  C1b C    23.4658  -20.9187
            33  N1a N    24.6652  -21.6251
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   10  17 1
            20   16  18 1
            21   14  19 1
            22   13  20 1
            23   11  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   20  26 1
            29   18  27 1
            30   21  28 1
            31   28  29 1
            32   28  30 1
            33   29  31 1
            34   31  32 1
            35   32  33 1
///
ENTRY       D10491                      Drug
NAME        Technetium tc 99m etarfolatide (USAN/INN)
FORMULA     C29H32N11O12STc
EXACT_MASS  857.1015
MOL_WEIGHT  857.6021
REMARK      ATC code: V09IA08
EFFICACY    Diagnostic aid (contrast medium), Radioactive agent
DBLINKS     CAS: 479410-20-3
            PubChem: 172232584
ATOM        54
            1   Z   Tc   26.3780  -18.1843
            2   O0  O    26.3107  -16.6360
            3   N1y N    25.0988  -19.3287
            4   S2x S    27.7244  -19.3287
            5   N1a N    27.7244  -16.7033
            6   C1y C    24.0218  -17.3766
            7   C5x C    24.0218  -18.6555
            8   C1c C    27.1184  -15.5589
            9   C5a C    25.7721  -15.5589
            10  N1y N    25.1663  -16.7033
            11  C1y C    25.7238  -20.9508
            12  O5x O    22.7427  -19.3960
            13  O5a O    25.0988  -14.4144
            14  C1x C    27.0500  -21.0214
            15  C1b C    27.8130  -14.4054
            16  N1b N    27.1603  -13.2253
            17  C5a C    27.1984  -11.8420
            18  O5a O    28.3670  -11.2098
            19  C1b C    26.0486  -11.1352
            20  C1b C    24.8672  -11.7746
            21  C1c C    23.7483  -11.0865
            22  N1b N    22.5552  -11.7317
            23  C6a C    23.7850   -9.7696
            24  O6a O    24.9440   -9.1425
            25  O6a O    22.6146   -9.0495
            26  C5a C    21.3934  -11.0171
            27  C8y C    20.1983  -11.6630
            28  O5a O    21.2956   -9.7024
            29  C8x C    19.0376  -10.9488
            30  C8x C    17.8534  -11.5891
            31  C8y C    17.8157  -12.9349
            32  C8x C    18.9762  -13.6492
            33  C8x C    20.1607  -13.0089
            34  N1b N    16.6418  -13.5697
            35  C1b C    15.4632  -12.8447
            36  C8y C    14.2771  -13.4862
            37  N5x N    13.1116  -12.7695
            38  C8y C    11.9275  -13.4103
            39  C8y C    11.8901  -14.7561
            40  N5x N    13.0555  -15.4728
            41  C8x C    14.2397  -14.8322
            42  C8y C    10.7804  -12.7051
            43  N5x N     9.5962  -13.3457
            44  C8y C     9.5589  -14.6915
            45  N4x N    10.7057  -15.3968
            46  O5x O    10.7493  -11.3862
            47  N1a N     8.3695  -15.3350
            48  C1b C    22.8529  -16.7080
            49  C6a C    21.7101  -17.3744
            50  O6a O    20.5594  -16.7163
            51  O6a O    21.7155  -18.7228
            52  C6a C    24.8887  -22.1011
            53  O6a O    23.4795  -21.9539
            54  O6a O    25.4424  -23.3441
BOND        58
            1     1   2 2
            2     6   7 1
            3     7   3 1
            4    10   6 1
            5     5   8 1
            6     8   9 1
            7     9  10 1
            8     3  11 1
            9     7  12 2
            10    9  13 2
            11    4  14 1
            12    8  15 1 #Down
            13   15  16 1
            14   16  17 1
            15   17  18 2
            16   17  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   21  23 1 #Up
            21   23  24 2
            22   23  25 1
            23   22  26 1
            24   26  27 1
            25   26  28 2
            26   27  29 2
            27   29  30 1
            28   30  31 2
            29   31  32 1
            30   32  33 2
            31   27  33 1
            32   31  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 2
            36   37  38 1
            37   38  39 2
            38   39  40 1
            39   40  41 2
            40   36  41 1
            41   38  42 1
            42   42  43 1
            43   43  44 2
            44   44  45 1
            45   39  45 1
            46   42  46 2
            47   44  47 1
            48    6  48 1 #Down
            49   48  49 1
            50   49  50 1
            51   49  51 2
            52    3   1 1 #Up
            53    1   4 1 #Up
            54    1  10 1 #Down
            55   11  14 1
            56   11  52 1 #Up
            57   52  53 2
            58   52  54 1
///
ENTRY       D10492                      Drug
NAME        Tildipirosin (USAN/INN);
            Zuprevo [veterinary] (TN)
FORMULA     C41H71N3O8
EXACT_MASS  733.5241
MOL_WEIGHT  734.0177
CLASS       Antibacterial
             DG01551  Macrolide antibiotic
              DG01876  16-Membered ring macrolide antibiotic
EFFICACY    Antibiotic (veterinary)
COMMENT     Treatment of bovine respiratory disease
INTERACTION  
DBLINKS     CAS: 328898-40-4
            PubChem: 172232585
ATOM        52
            1   C1y C    11.0542  -17.6201
            2   C1y C    11.0542  -19.0185
            3   C1y C    12.2652  -19.7177
            4   C1y C    13.4763  -19.0185
            5   C1y C    13.4763  -17.6201
            6   O2x O    12.2652  -16.9209
            7   O2a O    14.7060  -16.9099
            8   C1y C    16.1196  -16.0666
            9   C1a C     9.8432  -16.9209
            10  O1a O     9.8432  -19.7177
            11  N1c N    12.2652  -21.1159
            12  C1a C    11.0374  -21.8250
            13  C1a C    13.4594  -21.8055
            14  O1a O    14.7060  -19.7287
            15  C1y C    17.3928  -16.7389
            16  C1y C    16.0996  -14.6835
            17  C1b C    14.8701  -13.9971
            18  C1b C    13.6969  -14.6973
            19  N1y N    12.4810  -14.0186
            20  C1x C    17.2921  -13.9718
            21  C1y C    17.2720  -12.5859
            22  C5x C    18.4765  -11.8670
            23  C2x C    19.7675  -12.5486
            24  C1x C    12.4609  -12.5859
            25  C1x C    11.2402  -11.9038
            26  C1x C    10.1091  -12.6198
            27  C1x C    10.0591  -14.0524
            28  C1x C    11.2798  -14.7346
            29  C1a C    16.0548  -11.9065
            30  O5x O    18.4563  -10.4883
            31  C2x C    19.7178  -13.9144
            32  C2y C    20.9440  -14.5982
            33  C1a C    22.1148  -13.8988
            34  C2x C    20.8953  -16.0110
            35  C1y C    22.2005  -16.6996
            36  C1b C    23.3742  -15.9980
            37  C1y C    22.2219  -18.1086
            38  N1y N    24.5907  -16.0468
            39  C1x C    25.3027  -17.2683
            40  C1x C    26.7000  -17.3239
            41  C1x C    27.3767  -16.1415
            42  C1x C    26.7346  -14.9200
            43  C1x C    25.3375  -14.9345
            44  C1b C    23.4586  -18.7979
            45  O7x O    21.0356  -18.8179
            46  C7x C    19.8233  -18.1423
            47  C1x C    18.6167  -18.8640
            48  O6a O    19.8021  -16.7112
            49  C1y C    17.3929  -18.1822
            50  O1a O    16.2117  -18.8888
            51  C1a C    18.5541  -16.0052
            52  C1a C    23.4802  -20.2062
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     8   7 1 #Up
            9     1   9 1 #Up
            10    2  10 1 #Down
            11    3  11 1 #Up
            12   11  12 1
            13   11  13 1
            14    4  14 1 #Down
            15    8  15 1
            16    8  16 1
            17   16  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   16  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   19  28 1
            30   21  29 1 #Up
            31   22  30 2
            32   23  31 2
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   34  35 1
            37   35  36 1 #Down
            38   35  37 1
            39   36  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   38  43 1
            46   37  44 1 #Up
            47   37  45 1
            48   45  46 1
            49   46  47 1
            50   46  48 2
            51   47  49 1
            52   49  50 1 #Up
            53   15  51 1 #Up
            54   15  49 1
            55   44  52 1
///
ENTRY       D10493                      Drug
NAME        Trabodenoson (USAN/INN)
FORMULA     C15H20N6O6
EXACT_MASS  380.1444
MOL_WEIGHT  380.3559
EFFICACY    Antiglaucoma, Adenosine A1 receptor agonist
COMMENT     Adenosine derivative
TARGET      ADORA1 [HSA:134] [KO:K04265]
DBLINKS     CAS: 871108-05-3
            PubChem: 172232586
ATOM        27
            1   C1y C    15.1200  -15.7500
            2   C1y C    15.4700  -17.1500
            3   C1y C    16.8700  -17.1500
            4   C1y C    17.3600  -15.8200
            5   O2x O    16.2400  -14.9800
            6   O1a O    14.6300  -18.2000
            7   O1a O    17.7100  -18.2700
            8   C1b C    13.9300  -15.0500
            9   O2a O    12.7400  -15.7500
            10  N2b N    11.5500  -15.0500 #+
            11  O3a O    10.3600  -15.7500
            12  O3a O    11.5500  -13.6500 #-
            13  N4y N    18.5500  -15.1200
            14  C8y C    19.6700  -15.9600
            15  C8y C    20.7900  -15.1900
            16  N5x N    20.3700  -13.7900
            17  C8x C    18.9700  -13.7900
            18  N5x N    19.6700  -17.2900
            19  C8x C    20.7900  -17.9900
            20  N5x N    22.0500  -17.2900
            21  C8y C    22.0500  -15.8900
            22  N1b N    23.2400  -15.1900
            23  C1y C    24.4300  -15.8900
            24  C1x C    24.4300  -17.2900
            25  C1x C    25.7600  -17.7800
            26  C1x C    26.6000  -16.6600
            27  C1x C    25.8300  -15.4700
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     3   7 1 #Down
            8     1   8 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    4  13 1 #Up
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   14  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  15 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  27 1
            30   13  17 1
///
ENTRY       D10494                      Drug
NAME        Vesencumab (USAN/INN)
FORMULA     C6430H9948N1708O2016S48
EXACT_MASS  144883.5011
MOL_WEIGHT  144973.1421
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVSQ ISPAGGYTNY
            ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCARGE LPYYRMSKVM DVWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQYFS SYLAWYQQKP GKAPKLLIYG ASSRASGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YLGSPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H150-H206, H226-L214, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'214, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-neuropilin 1 antibody
COMMENT     Monoclonal antibody
            Treatment of solid malignancies
TARGET      NRP1 (CD304) [HSA:8829] [KO:K06724]
DBLINKS     CAS: 1205533-60-3
            PubChem: 172232587
///
ENTRY       D10495                      Drug
NAME        Zicronapine succinate (USAN)
FORMULA     C22H27ClN2. C4H6O4
EXACT_MASS  472.2129
MOL_WEIGHT  473.0042
REMARK      Chemical structure group: DG01539
EFFICACY    Antipsychotic
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD1 [HSA:1812] [KO:K04144]
            DRD2 [HSA:1813] [KO:K04145]
DBLINKS     CAS: 846061-36-7
            PubChem: 172232588
ATOM        33
            1   C1b C    24.9900  -17.0800
            2   C1b C    26.2500  -16.3800
            3   C6a C    23.8000  -16.3800
            4   C6a C    27.4400  -17.0800
            5   O6a O    22.6100  -17.0800
            6   O6a O    23.8000  -14.9800
            7   O6a O    28.6300  -16.3800
            8   O6a O    27.4400  -18.4800
            9   C8x C    13.3000  -16.8700
            10  C8y C    13.3000  -15.4700
            11  C8x C    14.4900  -14.7700
            12  C8y C    15.7500  -15.4700
            13  C8y C    15.7500  -16.8700
            14  C8x C    14.4900  -17.5700
            15  X   Cl   12.1100  -14.7700
            16  C1y C    17.0800  -15.0500
            17  C1x C    17.8500  -16.1700
            18  C1y C    17.0800  -17.2900
            19  C8y C    17.5000  -18.6200
            20  C8x C    18.9000  -18.9000
            21  C8x C    19.3900  -20.2300
            22  C8x C    18.3400  -21.2800
            23  C8x C    17.0100  -21.0000
            24  C8x C    16.5200  -19.6700
            25  N1y N    17.5000  -13.7200
            26  C1x C    16.5900  -12.6700
            27  C1x C    17.0100  -11.2700
            28  N1y N    18.3400  -10.9900
            29  C1z C    19.3900  -12.0400
            30  C1x C    18.8300  -13.4400
            31  C1a C    18.7600   -9.6600
            32  C1a C    20.7200  -11.6900
            33  C1a C    20.3000  -13.1600
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   18  19 1 #Up
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   16  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   25  30 1
            33   28  31 1
            34   29  32 1
            35   29  33 1
///
ENTRY       D10496                      Drug
NAME        Urea C14 (USP);
            Pytest (TN)
FORMULA     CH4N2O
EXACT_MASS  62.0356
MOL_WEIGHT  60.0553
REMARK      Product: D10496<US>
EFFICACY    Diagnostic (Helicobacter pylori infection)
COMMENT     Helicobacter pylori infection diagnostic agent
DBLINKS     CAS: 594-05-8
            PubChem: 172232589
ATOM        4
            1   C5a C    21.0000  -17.0800
            2   N1a N    19.8100  -17.7800
            3   N1a N    22.1900  -17.7800
            4   O5a O    21.0000  -15.6800
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D10497                      Drug
NAME        Pasireotide diaspartate;
            Signifor (TN)
FORMULA     C58H66N10O9. (C4H7NO4)2
EXACT_MASS  1312.5764
MOL_WEIGHT  1313.4116
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      ATC code: H01CB05
            Chemical structure group: DG00503
            Product (DG00503): D10497<US> D10566<JP/US>
EFFICACY    Antisecretory, Somatostatin receptor agonist
  DISEASE   Cushing's disease [DS:H01431]
COMMENT     Inhibition of endocrine and exocrine secreation and proliferateion
TARGET      SSTR1 [HSA:6751] [KO:K04217]
            SSTR2 [HSA:6752] [KO:K04218]
            SSTR3 [HSA:6753] [KO:K04219]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     CAS: 820232-50-6
            PubChem: 172232590
ATOM        95
            1   C1y C    20.5800  -18.7600
            2   C1b C    21.7700  -19.4600
            3   N1x N    19.3900  -19.4600
            4   C5x C    20.5800  -17.3600
            5   C1b C    22.9600  -18.7600
            6   C1b C    24.1500  -19.4600
            7   C1b C    25.3400  -18.7600
            8   N1a N    26.5300  -19.4600
            9   N1x N    21.7700  -16.6600
            10  O5x O    19.3900  -16.6600
            11  C5x C    18.2000  -18.7600
            12  C1y C    17.0100  -19.4600
            13  O5x O    18.2000  -17.3600
            14  N1x N    15.8200  -18.7600
            15  C1b C    17.0100  -20.8600
            16  C8y C    18.2000  -21.5600
            17  C8y C    18.6200  -22.8900
            18  C8y C    20.0200  -22.8900
            19  N4x N    20.4400  -21.5600
            20  C8x C    19.3200  -20.7200
            21  C8x C    17.9200  -24.0800
            22  C8x C    18.6200  -25.3400
            23  C8x C    20.0200  -25.3400
            24  C8x C    20.7200  -24.0800
            25  C1y C    21.7700  -15.2600
            26  C1b C    22.9600  -14.5600
            27  C5x C    20.5800  -14.5600
            28  O5x O    19.3900  -15.2600
            29  N1x N    20.5800  -13.1600
            30  C8y C    24.1500  -15.2600
            31  C8x C    24.1500  -16.6600
            32  C8x C    25.4100  -17.3600
            33  C8y C    26.6000  -16.6600
            34  C8x C    26.6000  -15.2600
            35  C8x C    25.4100  -14.5600
            36  O2a O    27.7900  -17.3600
            37  C1b C    29.0500  -16.6600
            38  C8y C    30.2400  -17.3600
            39  C8x C    30.2400  -18.7600
            40  C8x C    31.5000  -19.4600
            41  C8x C    32.6900  -18.7600
            42  C8x C    32.6900  -17.3600
            43  C8x C    31.5000  -16.6600
            44  C1y C    19.3900  -12.4600
            45  C5x C    18.2000  -13.1600
            46  C1b C    19.3900  -10.9900
            47  C8y C    20.5800  -10.2900
            48  C8x C    21.7700  -10.9900
            49  C8x C    23.0300  -10.2900
            50  C8x C    23.0300   -8.8900
            51  C8x C    21.8400   -8.1900
            52  C8x C    20.5800   -8.8900
            53  N1y N    17.0100  -12.4600
            54  O5x O    18.2000  -14.5600
            55  C5x C    15.8200  -17.3600
            56  O5x O    17.0100  -16.6600
            57  C1y C    14.6300  -16.6600
            58  C8y C    13.4400  -17.3600
            59  N1x N    14.6300  -15.2600
            60  C8x C    12.2500  -16.6600
            61  C8x C    10.9200  -17.3600
            62  C8x C    10.9200  -18.7600
            63  C8x C    12.1800  -19.4600
            64  C8x C    13.4400  -18.7600
            65  C5x C    15.8200  -14.5600
            66  O5x O    17.0100  -15.2600
            67  C1y C    15.8200  -13.1600
            68  C1x C    16.8700  -11.1300
            69  C1x C    14.8400  -12.1100
            70  C1y C    15.4700  -10.8500
            71  O7a O    14.8400   -9.5900
            72  C7a C    13.5100   -9.5900
            73  O6a O    12.7400   -8.4000
            74  N1b N    12.8100  -10.8500
            75  C1b C    11.4100  -10.8500
            76  C1b C    10.7800  -12.1100
            77  N1a N     9.3100  -12.1100
            78  C6a C    37.0300  -17.0100
            79  C1c C    38.2424  -17.7100
            80  O6a O    35.8176  -17.7100
            81  O6a O    37.0300  -15.6100
            82  C1b C    39.4379  -17.0196
            83  C6a C    40.6253  -17.7051
            84  O6a O    41.8165  -17.0171
            85  O6a O    40.6255  -19.1098
            86  N1a N    38.2425  -19.1098
            87  C6a C    37.0300  -17.0100
            88  C1c C    38.2424  -17.7100
            89  C1b C    39.4379  -17.0196
            90  C6a C    40.6253  -17.7051
            91  O6a O    41.8165  -17.0171
            92  O6a O    40.6255  -19.1098
            93  N1a N    38.2425  -19.1098
            94  O6a O    35.8176  -17.7100
            95  O6a O    37.0300  -15.6100
BOND        100
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     4   9 1
            9     4  10 2
            10    3  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   16  20 2
            21   17  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   18  24 2
            26    9  25 1
            27   25  26 1
            28   25  27 1
            29   27  28 2
            30   27  29 1
            31   26  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   30  35 1
            38   33  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   29  44 1
            48   44  45 1
            49   44  46 1
            50   46  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   51  52 2
            56   47  52 1
            57   45  53 1
            58   45  54 2
            59   14  55 1
            60   55  56 2
            61   55  57 1
            62   57  58 1
            63   57  59 1
            64   58  60 2
            65   60  61 1
            66   61  62 2
            67   62  63 1
            68   63  64 2
            69   58  64 1
            70   59  65 1
            71   65  66 2
            72   65  67 1
            73   53  67 1
            74   53  68 1
            75   67  69 1
            76   69  70 1
            77   68  70 1
            78   70  71 1 #Up
            79   71  72 1
            80   72  73 2
            81   72  74 1
            82   74  75 1
            83   75  76 1
            84   76  77 1
            85   78  79 1
            86   78  80 1
            87   78  81 2
            88   79  82 1
            89   82  83 1
            90   83  84 1
            91   83  85 2
            92   79  86 1 #Down
            93   87  88 1
            94   87  94 1
            95   87  95 2
            96   88  89 1
            97   89  90 1
            98   90  91 1
            99   90  92 2
            100  88  93 1 #Down
BRACKET     1    34.2300  -20.0200   34.2300  -14.6300
            1    43.1900  -14.6300   43.1900  -20.0200
            1  2
  ORIGINAL  1   78  79  82  83  84  85  86  80  81
  REPEAT    1   87  88  89  90  91  92  93  94  95
///
ENTRY       D10498                      Drug
NAME        Choline C-11;
            Choline C-11 (TN)
FORMULA     C5H14NO
EXACT_MASS  103.119
MOL_WEIGHT  104.1708
REMARK      Product: D10498<US>
EFFICACY    Diagnostic aid (contrast medium), Radioactive agent
DBLINKS     CAS: 94793-58-5
            PubChem: 172232591
ATOM        7
            1   C1a C    18.6200  -17.5000
            2   N1d N    19.8100  -16.8000 #+
            3   C1b C    21.0700  -17.5000
            4   C1b C    22.2600  -16.8000
            5   O1a O    23.4500  -17.5000
            6   C1a C    19.8100  -15.3300
            7   C1a C    19.8100  -18.2000
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
///
ENTRY       D10499            Formula   Drug
NAME        Hoyokangoto
COMPONENT   Astragalus root [DR:D06687], Peony root [DR:D06739], Japanese angelica root [DR:D06768], Earthworm [DR:D09145], Cnidium rhizome [DR:D06748], Safflower [DR:D06717], Peach kernel [DR:D06769]
EFFICACY    Antidysuria, Blood replenishment
DBLINKS     PubChem: 172232592
///
ENTRY       D10500            Mixture   Drug
NAME        Metformin hydrochloride and repaglinide;
            Prandimet (TN)
COMPONENT   Metformin hydrochloride [DR:D00944], Repaglinide [DR:D00594]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      ATC code: A10BD14
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 172232593
///
ENTRY       D10501            Mixture   Drug
NAME        Fluticasone furoate and vilanterol trifenatate;
            Breo ellipta (TN);
            Relvar ellipita (TN)
COMPONENT   Fluticasone furoate [DR:D06315], (Vilanterol trifenatate [DR:D09697] | Vilanterol [DR:D09696])
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2290
            ATC code: R03AK10
            Product: D10501<JP/US>
EFFICACY    Antiasthmatic
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
            Asthma [DS:H00079]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 172232594
///
ENTRY       D10502                      Drug
NAME        Gemigliptin (prop.INN)
FORMULA     C18H19F8N5O2
EXACT_MASS  489.1411
MOL_WEIGHT  489.363
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      ATC code: A10BH06
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 911637-19-9
            PubChem: 172232595
ATOM        33
            1   C1x C     7.1400  -16.3800
            2   C1x C     7.1400  -17.7800
            3   C5x C     8.3524  -18.4800
            4   N1y N     9.5649  -17.7800
            5   C1x C     9.5649  -16.3800
            6   C1z C     8.3524  -15.6800
            7   X   F     9.0524  -14.4676
            8   X   F     7.6524  -14.4676
            9   O5x O     8.3524  -19.8798
            10  C1b C    10.7960  -18.4910
            11  C1c C    12.0012  -17.7953
            12  C1b C    13.1835  -18.4781
            13  N1a N    12.0016  -16.3804
            14  C5a C    14.3775  -17.7888
            15  N1y N    15.5654  -18.4748
            16  O5a O    14.3777  -16.3803
            17  C1x C    15.5654  -19.8798
            18  C1x C    16.7778  -20.5798
            19  C8y C    17.9903  -19.8798
            20  C8y C    17.9903  -18.4748
            21  C1x C    16.7779  -17.7748
            22  C8y C    19.2027  -20.5798
            23  N5x N    20.4151  -19.8799
            24  C8y C    20.4152  -18.4749
            25  N5x N    19.2027  -17.7749
            26  C1d C    21.6438  -17.7653
            27  X   F    22.8563  -17.0653
            28  X   F    22.3438  -18.9777
            29  X   F    20.9438  -16.5528
            30  C1d C    19.2027  -21.9798
            31  X   F    20.6027  -21.9798
            32  X   F    17.8027  -21.9798
            33  X   F    19.2027  -23.3798
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     6   8 1
            9     3   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 1 #Up
            14   12  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   15  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   24  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   22  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
///
ENTRY       D10503                      Drug
NAME        Ethacizine
FORMULA     C22H27N3O3S
EXACT_MASS  413.1773
MOL_WEIGHT  413.5331
CLASS       Cardiovascular agent
             DG01653  Antiarrhythmics
              DG01652  Class I antiarrhythmic agent
               DG01650  Class Ic antiarrhythmic agent
REMARK      ATC code: C01BC09
EFFICACY    Antiarrhythmic
INTERACTION  
DBLINKS     CAS: 33414-33-4
            PubChem: 172232596
ATOM        29
            1   C8y C    14.0000  -17.1500
            2   C8y C    14.0000  -18.5500
            3   S2x S    12.8100  -19.2500
            4   C8y C    11.5500  -18.5500
            5   C8y C    11.5500  -17.1500
            6   N4y N    12.8100  -16.4500
            7   C8x C    10.3600  -19.2500
            8   C8x C     9.1700  -18.5500
            9   C8x C     9.1700  -17.1500
            10  C8x C    10.3600  -16.4500
            11  C8x C    15.1900  -16.4500
            12  C8y C    16.4500  -17.1500
            13  C8x C    16.4500  -18.5500
            14  C8x C    15.1900  -19.2500
            15  C5a C    12.8100  -15.0500
            16  O5a O    11.6200  -14.3500
            17  C1b C    14.0000  -14.3500
            18  N1b N    17.6400  -16.4500
            19  C7a C    18.8300  -17.1500
            20  O7a O    20.0200  -16.4500
            21  O6a O    18.8300  -18.5500
            22  C1b C    21.2100  -17.1500
            23  C1a C    22.4000  -16.4500
            24  C1b C    14.0000  -12.9500
            25  N1c N    15.2124  -12.2500
            26  C1b C    16.4079  -12.9404
            27  C1b C    15.2125  -10.8502
            28  C1a C    16.4081  -10.1598
            29  C1a C    17.5953  -12.2549
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    1  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    2  14 2
            17    6  15 1
            18   15  16 2
            19   15  17 1
            20   12  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   22  23 1
            26   17  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   27  28 1
            31   26  29 1
///
ENTRY       D10504                      Drug
NAME        Meldonium (INN)
FORMULA     C6H14N2O2
EXACT_MASS  146.1055
MOL_WEIGHT  146.1876
REMARK      ATC code: C01EB22
EFFICACY    Vasodilator (coronary)
DBLINKS     CAS: 76144-81-5
            PubChem: 172232597
            ChEBI: 131843
            PDB-CCD: REE
ATOM        10
            1   N1d N    12.4600  -13.7900 #+
            2   N1b N    13.6724  -14.4900
            3   C1a C    11.2476  -14.4900
            4   C1b C    14.8679  -13.7996
            5   C1b C    16.0553  -14.4851
            6   C6a C    17.2465  -13.7971
            7   O6a O    18.4360  -14.4838 #-
            8   O6a O    17.2465  -12.3903
            9   C1a C    12.4600  -12.3900
            10  C1a C    11.2476  -13.0900
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     1   9 1
            9     1  10 1
///
ENTRY       D10505            Mixture   Drug
NAME        Glycopyrronium bromide and indacaterol maleate;
            Ultibro (TN)
COMPONENT   Glycopyrronium bromide [DR:D00540], Indacaterol maleate [DR:D09319]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AL04
            Product: D10505<JP>
EFFICACY    Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Indacaterol is metabolized by CYP3A4 and P-gp.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 172232598
            ChEBI: 90962
///
ENTRY       D10506            Mixture   Drug
NAME        Fluticasone propionate and formoterol fumarate hydrate;
            Flutiform (TN)
COMPONENT   Fluticasone propionate [DR:D01708], Formoterol fumarate hydrate [DR:D05277]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2290
            ATC code: R03AK11
            Product: D10506<JP>
EFFICACY    Antiasthmatic
COMMENT     Fluticasone propionate is primarily metabolized by CYP3A4.
            Formoterol is primarily metabolized by UDP-glucuronosyltransferase (UGT).
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 172232599
///
ENTRY       D10507                      Drug
NAME        Cridanimod (INN)
FORMULA     C15H11NO3
EXACT_MASS  253.0739
MOL_WEIGHT  253.2527
REMARK      ATC code: L03AX18
EFFICACY    Antineoplastic (adjunct)
DBLINKS     CAS: 38609-97-1
            PubChem: 172232600
            PDB-CCD: 1K5
ATOM        19
            1   C8x C    12.3200  -18.4100
            2   C8x C    12.3200  -19.8100
            3   C8x C    13.5324  -20.5100
            4   C8y C    14.7449  -19.8100
            5   C8y C    14.7449  -18.4100
            6   C8x C    13.5324  -17.7100
            7   N4y N    15.9573  -20.5100
            8   C8y C    17.1697  -19.8100
            9   C8y C    17.1697  -18.4100
            10  C8y C    15.9573  -17.7100
            11  C8x C    18.3822  -20.5100
            12  C8x C    19.5946  -19.8100
            13  C8x C    19.5946  -18.4100
            14  C8x C    18.3822  -17.7100
            15  O5x O    15.9573  -16.3100
            16  C1b C    15.9573  -21.9100
            17  C6a C    17.1718  -22.6112
            18  O6a O    18.3683  -21.9202
            19  O6a O    17.1718  -24.0098
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18    7  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
///
ENTRY       D10508                      Drug
NAME        Mebicar
FORMULA     C8H14N4O2
EXACT_MASS  198.1117
MOL_WEIGHT  198.2224
EFFICACY    Antianxiety
DBLINKS     CAS: 10095-06-4
            PubChem: 172232601
ATOM        14
            1   C5x C    13.1967  -22.9729
            2   N1y N    14.0026  -24.1177
            3   C1y C    15.3404  -23.7050
            4   C1y C    15.3613  -22.3051
            5   N1y N    14.0365  -21.8527
            6   N1y N    16.6653  -24.1574
            7   C5x C    17.5051  -23.0372
            8   N1y N    16.6992  -21.8924
            9   C1a C    13.6232  -20.5132
            10  C1a C    17.1495  -20.5743
            11  O5x O    18.8997  -23.0580
            12  O5x O    11.8300  -22.9522
            13  C1a C    13.5399  -25.4722
            14  C1a C    17.0755  -25.4869
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     4   8 1
            10    5   9 1
            11    8  10 1
            12    7  11 2
            13    1  12 2
            14    2  13 1
            15    6  14 1
///
ENTRY       D10509                      Drug
NAME        Phenibut
FORMULA     C10H13NO2
EXACT_MASS  179.0946
MOL_WEIGHT  179.2157
REMARK      ATC code: N06BX22
EFFICACY    Nootropic
COMMENT     GABA derivative
DBLINKS     CAS: 1078-21-3
            PubChem: 172232602
ATOM        13
            1   N1a N    17.1500  -11.9000
            2   C1b C    15.9600  -11.2000
            3   C1c C    14.7700  -11.9000
            4   C1b C    13.5800  -11.2000
            5   C8y C    14.7700  -13.3000
            6   C6a C    12.3900  -11.9000
            7   O6a O    11.2000  -11.2000
            8   O6a O    12.3900  -13.3000
            9   C8x C    13.5800  -14.0000
            10  C8x C    13.5800  -15.4000
            11  C8x C    14.7700  -16.1000
            12  C8x C    15.9600  -15.4000
            13  C8x C    15.9600  -14.0000
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     6   8 2
            8     5   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    5  13 1
///
ENTRY       D10510                      Drug
NAME        Sequifenadine
FORMULA     C22H27NO
EXACT_MASS  321.2093
MOL_WEIGHT  321.4559
REMARK      ATC code: R06AX32
EFFICACY    Antiallergic, H1 receptor antagonist
TARGET      HRH1 [HSA:3269] [KO:K04149]
DBLINKS     CAS: 57734-69-7
            PubChem: 172232603
ATOM        24
            1   N1y N    20.7200  -16.3100
            2   C1x C    19.4600  -16.9400
            3   C1x C    19.8800  -17.9200
            4   C1y C    21.4900  -17.5000
            5   C1y C    22.6100  -17.9200
            6   C1x C    22.2600  -16.8000
            7   C1x C    21.4900  -15.6100
            8   C1x C    20.7200  -14.9100
            9   C1d C    22.6100  -19.3200
            10  C8y C    21.3976  -20.0200
            11  C8y C    23.8224  -20.0200
            12  C8x C    20.2021  -19.3296
            13  C8x C    18.9896  -20.0295
            14  C8x C    18.9894  -21.4295
            15  C8x C    20.1849  -22.1199
            16  C8y C    21.3974  -21.4200
            17  C8x C    23.8224  -21.4198
            18  C8x C    25.0349  -22.1198
            19  C8x C    26.2473  -21.4198
            20  C8x C    26.2473  -20.0200
            21  C8y C    25.0349  -19.3200
            22  O1a O    21.3976  -18.6200
            23  C1a C    25.0349  -17.9202
            24  C1a C    22.6266  -22.1300
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   1 1
            7     7   4 1
            8     1   8 1
            9     7   8 1
            10    5   9 1
            11    9  10 1
            12    9  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   10  16 1
            19   11  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   11  21 1
            25    9  22 1
            26   21  23 1
            27   16  24 1
///
ENTRY       D10511                      Drug
NAME        Afamelanotide (USAN/INN);
            Scenesse (TN)
FORMULA     C78H111N21O19
EXACT_MASS  1645.8365
MOL_WEIGHT  1646.8452
REMARK      ATC code: D02BB02
            Chemical structure group: DG02991
            Product (DG02991): D11334<US>
EFFICACY    Pigmentation inducer, Melanocortin receptor agonist
COMMENT     alpha-melanocyte stimulating hormone [CPD:C02758] analog
            Treatment of erythropoietic protoporphyria
            Prevention of phototoxicity in adults with Erythropoietic protoporphyria (EPP)
TARGET      MC1R [HSA:4157] [KO:K04199]
DBLINKS     CAS: 75921-69-6
            PubChem: 172232604
            ChEBI: 136034
ATOM        118
            1   C8x C     7.5860  -11.2893
            2   C8x C     7.5860  -12.6773
            3   C8x C     8.7658  -13.3712
            4   C8y C    10.0149  -12.6773
            5   C8y C    10.0149  -11.2893
            6   C8x C     8.7658  -10.5953
            7   C8y C    11.3334  -13.0936
            8   C8x C    12.0968  -11.9832
            9   N4x N    11.3334  -10.8730
            10  C1b C    12.5132  -13.7875
            11  C1c C    13.6929  -13.0936
            12  N1b N    14.8727  -13.7875
            13  C5a C    13.6929  -11.7057
            14  N1b N    14.8948  -11.0117
            15  O5a O    12.4910  -11.0117
            16  C1b C    16.0800  -11.6962
            17  C5a C    17.2572  -11.0166
            18  N1b N    18.4380  -11.6987
            19  O5a O    17.2574   -9.6240
            20  C1c C    19.6173  -11.0179
            21  C5a C    20.7971  -11.6993
            22  N1y N    21.9770  -11.0182
            23  O5a O    20.7971  -13.0934
            24  C1y C    23.0925  -11.8013
            25  C1x C    24.1779  -10.9792
            26  C1x C    23.7315   -9.6929
            27  C1x C    22.3702   -9.7199
            28  C5a C    23.1164  -13.1619
            29  N1b N    24.6194  -13.8409
            30  O5a O    21.9369  -13.8710
            31  C1c C    25.9871  -13.1440
            32  C5a C    27.2005  -13.8164
            33  N1a N    28.4210  -13.0831
            34  O5a O    27.2248  -15.1755
            35  C1c C    25.9628  -11.7752
            36  C1a C    24.7587  -11.1081
            37  C1a C    27.1620  -11.0541
            38  C1b C    19.6175   -9.6240
            39  C1b C    20.8001   -8.9414
            40  C1b C    20.8001   -7.5535
            41  C1b C    21.9851   -6.8689
            42  N1a N    23.1527   -7.5426
            43  C5a C    14.8727  -16.1470
            44  O5a O    13.6706  -16.8410
            45  C1c C    16.0746  -16.8410
            46  N1b N    17.2598  -16.1565
            47  C5a C    18.4368  -16.8361
            48  C1c C    19.6178  -16.1541
            49  O5a O    18.4370  -18.2287
            50  N1b N    20.7970  -16.8349
            51  C1b C    19.6178  -14.6207
            52  C8y C    18.3932  -13.9202
            53  C8x C    18.3876  -12.5386
            54  C8x C    17.1827  -11.8496
            55  C8x C    15.9835  -12.5484
            56  C8x C    15.9892  -13.9301
            57  C8x C    17.1940  -14.6191
            58  C5a C    21.9769  -16.1535
            59  C1c C    23.1567  -16.8346
            60  O5a O    21.9769  -14.7593
            61  C1b C    24.3363  -16.1533
            62  C8y C    25.5161  -16.8345
            63  C8x C    25.9245  -18.1592
            64  N5x N    27.3159  -18.1800
            65  C8x C    27.7657  -16.8632
            66  N4x N    26.6523  -16.0286
            67  C1b C    16.0747  -18.2287
            68  C1b C    14.8559  -18.9325
            69  C1b C    13.6623  -18.2433
            70  N1b N    12.4896  -18.9206
            71  C2c C    11.3064  -18.2374
            72  N1a N    10.1284  -18.9175
            73  N2a N    11.3062  -16.8413
            74  N1b N    23.1569  -18.7839
            75  C5a C    24.3393  -19.4665
            76  O5a O    25.5145  -18.7877
            77  C1c C    24.3396  -20.8656
            78  N1b N    25.5198  -21.5470
            79  C1b C    23.1159  -21.5726
            80  C1b C    21.9195  -20.8823
            81  C6a C    20.7483  -21.5588
            82  O6a O    19.5639  -20.8752
            83  O6a O    20.7486  -22.9476
            84  C5a C    26.7446  -20.8401
            85  C1c C    27.9294  -21.5243
            86  O5a O    26.7450  -19.4234
            87  N1b N    29.1250  -20.8341
            88  C5a C    30.3150  -21.5213
            89  C1c C    31.5079  -20.8325
            90  C1b C    27.9293  -22.9285
            91  C1b C    26.6972  -23.6399
            92  C1b C    25.4909  -22.9435
            93  C1a C    24.3062  -23.6276
            94  O5a O    30.3150  -22.9285
            95  N1b N    32.6992  -21.5205
            96  C1b C    31.5081  -19.4234
            97  O1a O    32.7025  -18.7338
            98  C5a C    33.8915  -20.8321
            99  C1c C    35.0831  -21.5202
            100 O5a O    33.8917  -19.4234
            101 C1b C    36.2752  -20.8320
            102 C8y C    37.4670  -21.5202
            103 C8x C    37.4669  -22.9285
            104 C8x C    38.6813  -23.6296
            105 C8y C    39.8957  -22.9285
            106 C8x C    39.8957  -21.5202
            107 C8x C    38.6813  -20.8190
            108 O1a O    41.1094  -23.6293
            109 N1b N    35.0832  -22.9285
            110 C5a C    33.8492  -23.6411
            111 O5a O    32.6420  -22.9441
            112 C1c C    33.8494  -25.0320
            113 N1b N    35.0757  -25.7398
            114 C1b C    32.6470  -25.7266
            115 O1a O    31.4551  -25.0386
            116 C5a C    36.2787  -25.0449
            117 C1a C    37.4653  -25.7297
            118 O5a O    36.2787  -23.6301
BOND        123
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1 #Up
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 1 #Up
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1 #Up
            35   32  33 1
            36   32  34 2
            37   31  35 1
            38   35  36 1
            39   35  37 1
            40   20  38 1 #Up
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   12  43 1
            46   43  44 2
            47   43  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   47  49 2
            52   48  50 1
            53   48  51 1 #Up
            54   51  52 1
            55   52  53 2
            56   53  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 2
            60   52  57 1
            61   50  58 1
            62   58  59 1
            63   58  60 2
            64   59  61 1
            65   61  62 1
            66   62  63 2
            67   63  64 1
            68   64  65 2
            69   65  66 1
            70   62  66 1
            71   45  67 1 #Up
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   71  73 2
            78   59  74 1 #Down
            79   74  75 1
            80   75  76 2
            81   77  75 1 #Up
            82   77  78 1
            83   77  79 1
            84   79  80 1
            85   80  81 1
            86   81  82 1
            87   81  83 2
            88   78  84 1
            89   84  85 1
            90   84  86 2
            91   85  87 1
            92   87  88 1
            93   88  89 1
            94   85  90 1 #Up
            95   90  91 1
            96   91  92 1
            97   92  93 1
            98   88  94 2
            99   89  95 1
            100  89  96 1 #Down
            101  96  97 1
            102  95  98 1
            103  98  99 1
            104  98 100 2
            105  99 101 1
            106 101 102 1
            107 102 103 2
            108 103 104 1
            109 104 105 2
            110 105 106 1
            111 106 107 2
            112 102 107 1
            113 105 108 1
            114  99 109 1 #Down
            115 109 110 1
            116 110 111 2
            117 112 110 1 #Up
            118 112 113 1
            119 112 114 1
            120 114 115 1
            121 113 116 1
            122 116 117 1
            123 116 118 2
///
ENTRY       D10512            Mixture   Drug
NAME        Brinzolamide and timolol maleate;
            Azorga (TN)
COMPONENT   Brinzolamide [DR:D00652], Timolol maleate [DR:D00603]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03030  Combination of carbonic anhydrase inhibitor and beta blocker
            Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1319
            ATC code: S01EC54 S01ED51
            Product: D10512<JP>
EFFICACY    Antiglaucoma
COMMENT     Carbonic anhydrase inhibitor / bete-adrenergic receptor antagonist combination
            Brinzolamide is metabolized by CYP3A4 with some contribution from CYP2A6, CYP2B6, CYP2C8 and CYP2C9.
            Timolol is primarily metabolized by CYP2D6.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]; CYP2A6 [HSA:1548], CYP2B6 [HSA:1555], CYP2C8 [HSA:1558], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 172232605
///
ENTRY       D10513            Mixture   Drug
NAME        Clopidogrel sulfate and aspirin;
            Clopidogrel and acetylsalicyclic acid;
            Complavin (TN)
COMPONENT   (Clopidogrel sulfate [DR:D00769] | Clopidogrel [DR:D07729]), Aspirin [DR:D00109]
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      Therapeutic category: 3399
            ATC code: B01AC30
            Product: D10513<JP>
EFFICACY    Antiplatelet
COMMENT     Clopidogrel is metabolized to an active metabolite mainly by CYP2C19, and CYP1A2, CYP2B6 and CYP3A4 contribute to the generation of the active metabolite, and Clopidogrel glucuronate conjugate is an inhibitor of CYP2C8.
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     PubChem: 172232606
///
ENTRY       D10514                      Drug
NAME        Dacomitinib (USAN);
            Dacomitinib hydrate (JAN);
            Vizimpro (TN)
FORMULA     C24H25ClFN5O2. H2O
EXACT_MASS  487.1786
MOL_WEIGHT  487.9543
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EB07
            Chemical structure group: DG01793
            Product (DG01793): D10514<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (EGFR mutation positive) [DS:H00014]
TARGET      EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
  NETWORK   N10005  First/second-generation tyrosine kinase inhibitor to EGFR mutation
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 1042385-75-0
            PubChem: 172232607
ATOM        34
            1   C8y C    21.0000  -13.9300
            2   C8y C    21.0000  -15.3300
            3   C8x C    22.1900  -16.0300
            4   C8y C    23.3800  -15.3300
            5   C8y C    23.3800  -13.9300
            6   C8x C    22.1900  -13.2300
            7   C8y C    24.6400  -16.0300
            8   N5x N    25.8300  -15.3300
            9   C8x C    25.8300  -13.9300
            10  N5x N    24.6400  -13.2300
            11  N1b N    19.7400  -16.0300
            12  C5a C    19.7400  -17.4300
            13  O2a O    19.7400  -13.2300
            14  C1a C    18.5500  -13.8600
            15  C2b C    18.5500  -18.1300
            16  O5a O    21.0000  -18.1300
            17  C2b C    17.3600  -17.4300
            18  C1b C    16.1700  -18.1300
            19  N1y N    14.9800  -17.4300
            20  C1x C    14.9800  -16.0300
            21  C1x C    13.7900  -15.3300
            22  C1x C    12.5300  -16.0300
            23  C1x C    12.5300  -17.4300
            24  C1x C    13.7900  -18.1300
            25  N1b N    24.6400  -17.4300
            26  C8y C    25.8300  -18.1300
            27  C8x C    25.8300  -19.5300
            28  C8x C    27.0200  -20.2300
            29  C8y C    28.2800  -19.5300
            30  C8y C    28.2800  -18.1300
            31  C8x C    27.0200  -17.4300
            32  X   Cl   29.4700  -17.4300
            33  X   F    29.4700  -20.2300
            34  O0  O    29.4700  -13.7900
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14    1  13 1
            15   13  14 1
            16   12  15 1
            17   12  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27    7  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   26  31 2
            35   30  32 1
            36   29  33 1
///
ENTRY       D10515                      Drug
NAME        Zoledronic acid hemipentahydrate (JAN)
FORMULA     (C5H10N2O7P2)2. 5H2O
EXACT_MASS  634.0455
MOL_WEIGHT  634.2556
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA08
            Chemical structure group: DG00787
            Product (DG00787): D01968<JP/US>
EFFICACY    Antiresorptive, Farnesylpyrophosphate synthetase inhibitor
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     PubChem: 172232608
ATOM        37
            1   C1d C    20.6500  -17.6400
            2   P1b P    21.9100  -18.2700
            3   P1b P    19.5300  -18.2700
            4   C1b C    20.6500  -16.3100
            5   O1c O    18.3400  -17.6400
            6   O1c O    19.5300  -19.6700
            7   O1c O    17.9900  -19.2500
            8   O1c O    23.0300  -17.6400
            9   O1c O    21.9100  -19.6700
            10  O1c O    23.0300  -18.9700
            11  O1a O    20.6500  -19.0400
            12  N4y N    21.8400  -15.6100
            13  C8x C    23.1700  -16.0300
            14  N5x N    24.0100  -14.9100
            15  C8x C    23.1700  -13.7900
            16  C8x C    21.8400  -14.2100
            17  O0  O    30.4500  -18.2000
            18  C1d C    20.6500  -17.6400
            19  P1b P    21.9100  -18.2700
            20  O1c O    23.0300  -17.6400
            21  O1c O    21.9100  -19.6700
            22  O1c O    23.0300  -18.9700
            23  P1b P    19.5300  -18.2700
            24  O1c O    18.3400  -17.6400
            25  O1c O    19.5300  -19.6700
            26  O1c O    17.9900  -19.2500
            27  C1b C    20.6500  -16.3100
            28  N4y N    21.8400  -15.6100
            29  C8x C    23.1700  -16.0300
            30  N5x N    24.0100  -14.9100
            31  C8x C    23.1700  -13.7900
            32  C8x C    21.8400  -14.2100
            33  O1a O    20.6500  -19.0400
            34  O0  O    30.4500  -18.2000
            35  O0  O    30.4500  -18.2000
            36  O0  O    30.4500  -18.2000
            37  O0  O    30.4500  -18.2000
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 2
            5     3   6 1
            6     3   7 1
            7     2   8 2
            8     2   9 1
            9     2  10 1
            10    1  11 1
            11    4  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   12  16 1
            17   18  19 1
            18   18  23 1
            19   18  27 1
            20   23  24 2
            21   23  25 1
            22   23  26 1
            23   19  20 2
            24   19  21 1
            25   19  22 1
            26   18  33 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   28  32 1
BRACKET     1    15.5400  -20.9300   15.5400  -12.6700
            1    24.7100  -12.6700   24.7100  -20.9300
            1  2
  ORIGINAL  1    1   2   8   9  10   3   5   6   7   4  12  13  14  15  16  11
  REPEAT    1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            2    28.2100  -18.9700   28.2100  -17.2200
            2    31.1500  -17.2200   31.1500  -18.9700
            2  5
  ORIGINAL  2   17
  REPEAT    2   34  35  36  37
///
ENTRY       D10516                      Drug
NAME        Aripiprazole hydrate (JAN);
            Aripiprazole monohydrate;
            Abilify maintena (TN)
FORMULA     C23H27Cl2N3O2. H2O
EXACT_MASS  465.1586
MOL_WEIGHT  466.4007
CLASS       Neuropsychiatric agent
             DG03200  Antipsychotic agent
              DG03064  Atypical antipsychotic
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 1179
            ATC code: N05AX12
            Chemical structure group: DG00906
            Product (DG00906): D01164<JP/US> D10364<US> D10516<JP/US>
EFFICACY    Antipsychotic, Dopamine receptor partial agonist, Serotonin receptor agonist/antagonist
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
COMMENT     Phenylpiperazine derivative
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
            HTR1A [HSA:3350] [KO:K04153]
            HTR2A [HSA:3356] [KO:K04157]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 851220-85-4
            PubChem: 172232609
ATOM        31
            1   C8y C    16.8000  -18.4800
            2   C8x C    16.8000  -17.0800
            3   C8x C    15.6100  -16.3800
            4   C8x C    15.6100  -19.1800
            5   C8y C    14.3500  -18.4800
            6   C8y C    14.3500  -17.0800
            7   C1x C    11.9700  -17.0100
            8   C5x C    11.9700  -18.4100
            9   N1x N    13.1600  -19.1800
            10  O5x O    10.7100  -19.1100
            11  O2a O    17.9900  -19.1800
            12  C1b C    19.2500  -18.4800
            13  C1b C    20.4400  -19.1800
            14  C1b C    21.6300  -18.4800
            15  C1b C    22.8900  -19.1800
            16  N1y N    24.0800  -18.4800
            17  C1x C    25.2700  -19.1800
            18  C1x C    26.5300  -18.4800
            19  N1y N    26.5300  -17.0800
            20  C1x C    25.2700  -16.3800
            21  C1x C    24.1500  -17.0800
            22  C8y C    27.7200  -16.3800
            23  C8y C    28.9100  -17.0800
            24  C8y C    30.1700  -16.3800
            25  C8x C    30.1700  -14.9800
            26  C8x C    28.9100  -14.2800
            27  C8x C    27.7200  -14.9800
            28  X   Cl   28.9100  -18.4800
            29  X   Cl   31.3600  -17.0800
            30  C1x C    13.1600  -16.3800
            31  O0  O    20.3000  -14.8400
BOND        33
            1     5   4 2
            2    14  15 1
            3     5   6 1
            4    15  16 1
            5    30   7 1
            6     7   8 1
            7     8   9 1
            8     9   5 1
            9     4   1 1
            10   16  17 1
            11   17  18 1
            12   18  19 1
            13   19  20 1
            14   20  21 1
            15   21  16 1
            16    8  10 2
            17   19  22 1
            18    1  11 1
            19    1   2 2
            20   11  12 1
            21    2   3 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  22 1
            28   12  13 1
            29   23  28 1
            30    3   6 2
            31   24  29 1
            32   13  14 1
            33    6  30 1
///
ENTRY       D10517                      Drug
NAME        Crisantaspase (JAN/INN)
FORMULA     C1546H2510N432O476S9
EXACT_MASS  35032.2968
MOL_WEIGHT  35053.6654
SEQUENCE    ADKLPNIVIL ATGGTIAGSA ATGTQTTGYK AGALGVDTLI NAVPEVKKLA NVKGEQFSNM
            ASENMTGDVV LKLSQRVNEL LARDDVDGVV ITHGTDTVEE SAYFLHLTVK SDKPVVFVAA
            MRPATAISAD GPMNLLEAVR VAGDKQSRGR GVMVVLNDRI GSARYITKTN ASTLDTFKAN
            EEGYLGVIIG NRIYYQNRID KLHTTRSVFD VRGLTSLPKV DILYGYQDDP EYLYDAAIQH
            GVKGIVYAGM GAGSVSVRGI AGMRKAMEKG VVVIRSTRTG NGIVPPDEEL PGLVSDSLNP
            AHARILLMLA LTRTSDPKVI QEYFHTY
  TYPE      Peptide
SOURCE      Erwinia chrysanthemi [TAX:556]
EFFICACY    Antineoplastic
DBLINKS     PubChem: 172232610
///
ENTRY       D10518                      Drug
NAME        Valaciclovir hydrochloride hydrate (JAN);
            Valaciclovir (TN)
FORMULA     C13H20N6O4. HCl. xH2O
CLASS       Antiviral
             DG02840  Anti-herpesvirus agent
REMARK      Therapeutic category: 6250
            ATC code: J05AB11
            Chemical structure group: DG00647
            Product (DG00647): D00398<JP/US> D10518<JP/US>
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Active form of prodrug: Aciclovir [DR:D00222]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
INTERACTION  
DBLINKS     PubChem: 172232611
ATOM        25
            1   X   Cl   30.1700  -16.1700
            2   N4y N    22.0500  -17.0100
            3   C8y C    23.3100  -16.5200
            4   C8y C    23.3100  -15.1200
            5   N5x N    21.9800  -14.7000
            6   C8x C    21.2100  -15.8900
            7   N5x N    24.5700  -17.2200
            8   C8y C    25.7600  -16.5200
            9   N4x N    25.7600  -15.1200
            10  C8y C    24.5000  -14.3500
            11  O5x O    24.5000  -12.9500
            12  N1a N    27.0200  -17.1500
            13  C1b C    22.0500  -18.4100
            14  O2a O    20.7900  -19.1100
            15  C1b C    19.6000  -18.4100
            16  C1b C    18.4100  -19.1100
            17  O7a O    17.2200  -18.4100
            18  C7a C    15.9600  -19.0400
            19  C1c C    14.7700  -18.4100
            20  C1c C    13.5800  -19.0400
            21  C1a C    12.3900  -18.3400
            22  C1a C    13.5800  -20.5100
            23  O6a O    15.9600  -20.5100
            24  N1a N    14.7700  -17.0100
            25  O0  O    30.1700  -19.9500
BOND        24
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    4  10 1
            11   10  11 2
            12    8  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
            23   18  23 2
            24   19  24 1 #Down
BRACKET     1    28.0000  -20.6500   28.0000  -18.7600
            1    30.8700  -18.7600   30.8700  -20.6500
            1  x
  ORIGINAL  1   25
  REPEAT    1 
///
ENTRY       D10519            Mixture   Drug
NAME        Rabeprazole, amoxicillin and clarithromycin;
            Rabecure (TN)
COMPONENT   (Sodium rabeprazole [DR:D00724] | Rabeprazole [DR:D08463]), (Amoxicillin hydrate [DR:D00229] | Amoxicillin [DR:D07452]), Clarithromycin [DR:D00276]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6199
            ATC code: A02BD12
            Product: D10519<JP>
EFFICACY    Antibacterial
COMMENT     Rabeprazole sodium is a substrate of CYP2C19 and CYP3A4.
            Clarithromycin is an inhibitor and a substrate of CYP3A4, and it is an inhibitor of P-gp.
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 254741481
///
ENTRY       D10520            Mixture   Drug
NAME        Rabeprazole, amoxicillin and metronidazole;
            Rabefine (TN)
COMPONENT   (Sodium rabeprazole [DR:D00724] | Trimethobenzamide [DR:D08643]), (Amoxicillin hydrate [DR:D00229] | Amoxicillin [DR:D07452]), Metronidazole [DR:D00409]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 6199
            ATC code: A02BD13
            Product: D10520<JP>
EFFICACY    Antibacterial
COMMENT     Rabeprazole sodium is a substrate of CYP2C19 and CYP3A4.
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 254741482
///
ENTRY       D10521            Crude     Drug
NAME        Cistanche herb (JP18);
            Cistanchis herba
SOURCE      Cistanche salsa [TAX:161396], Cistanche deserticola [TAX:161395], Cistanche tubulosa [TAX:161397]
EFFICACY    Analeptic
COMMENT     Orobanchaceae (broomrape family) Cistanche fleshy stem
DBLINKS     PubChem: 254741483
///
ENTRY       D10522                      Drug
NAME        Eftrenonacog alfa (INN);
            Eftrenonacog alfa (genetical recombination) (JAN);
            Alprolix (TN)
FORMULA     C4330H6648N1164O1331S41
EXACT_MASS  97559.6852
MOL_WEIGHT  97620.7813
SEQUENCE    (A chain)
            YNSGKLEEFV QGNLERECME EKCSFEEARE VFENTERTTE FWKQYVDGDQ CESNPCLNGG
            SCKDDINSYE CWCPFGFEGK NCELDVTCNI KNGRCEQFCK NSADNKVVCS CTEGYRLAEN
            QKSCEPAVPF PCGRVSVSQT SKLTRAETVF PDVDYVNSTE AETILDNITQ STQSFNDFTR
            VVGGEDAKPG QFPWQVVLNG KVDAFCGGSI VNEKWIVTAA HCVETGVKIT VVAGEHNIEE
            TEHTEQKRNV IRIIPHHNYN AAINKYNHDI ALLELDEPLV LNSYVTPICI ADKEYTNIFL
            KFGSGYVSGW GRVFHKGRSA LVLQYLRVPL VDRATCLRST KFTIYNNMFC AGFHEGGRDS
            CQGDSGGPHV TEVEGTSFLT GIISWGEECA MKGKYGIYTK VSRYVNWIKE KTKLTDKTHT
            CPPCPAPELL GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH
            NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE
            PQVYTLPPSR DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF
            LYSKLTVDKS RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (B chain)
            DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Disulfide bridge: A18-23, A51-62, A55-71, A73-82, A88-99, A95-109, A111-124, A132-289, A206-222, A336-350, A361-389, A421-B6, A424-B9, A456-516, B41-101, B147-205)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD04
            Product: D10522<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
INTERACTION  
DBLINKS     CAS: 1270012-74-2
            PubChem: 254741484
///
ENTRY       D10523            Formula   Drug
NAME        Shinsentaitsuko
COMPONENT   Japanese angelica root [DR:D06768], Cinnamon bark [DR:D06712], Rhubarb [DR:D06756], Peony root [DR:D06739], Scrophularia root [DR:D09127], Angelica dahurica root [DR:D06779], Sesame oil [DR:D03314], Yellow beewax [DR:D04968]
EFFICACY    Anti-inflammatory (topical), Antipruritic, Wound healing
DBLINKS     PubChem: 254741485
///
ENTRY       D10524            Mixture   Drug
NAME        Azilsartan and amlodipine besilate;
            Zacras (TN)
COMPONENT   Azilsartan [DR:D08864], Amlodipine besilate [DR:D00615]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            Product: D10524<JP>
EFFICACY    Antihypertensive
COMMENT     Anmlodipine is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 254741486
///
ENTRY       D10525            Mixture   Drug
NAME        Valsartan and cilnidipine;
            Atedio (TN)
COMPONENT   Valsartan [DR:D00400], Cilnidipine [DR:D01173]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2149
            Product: D10525<JP>
EFFICACY    Antihypertensive
COMMENT     Cilnidipine is metabolized by CYP3A4 with some contribution from CYP2C19.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     PubChem: 254741487
///
ENTRY       D10526            Mixture   Drug
NAME        Trifluridine and tipiracil hydrochloride;
            Lonsurf (TN)
COMPONENT   Trifluridine [DR:D00391], Tipiracil hydrochloride [DR:D10467]
REMARK      Therapeutic category: 4299
            ATC code: L01BC59
            Product: D10526<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Colorectal cancer [DS:H00020]
            Gastric cancer [DS:H00018]
INTERACTION  
DBLINKS     PubChem: 254741488
            ChEBI: 90876
///
ENTRY       D10527            Mixture   Drug
NAME        Acetylsalicylic acid and lansoprazole;
            Acetylsalicylic acid and lansoprazole;
            Takelda (TN)
COMPONENT   Aspirin [DR:D00109], Lansoprazole [DR:D00355]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3399
            ATC code: B01AC56
            Product: D10527<JP>
EFFICACY    Antithrombotic
COMMENT     Lansoprazole is primarily metabolized by CYP2C19 and CYP3A4.
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 254741489
///
ENTRY       D10528                      Drug
NAME        Aldosterone (INN)
FORMULA     C21H28O5
EXACT_MASS  360.1937
MOL_WEIGHT  360.444
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
REMARK      Same as: C01780
            ATC code: H02AA01
EFFICACY    Sodium reabsorption accelerator, Mineralocorticoid receptor agonist
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
INTERACTION  
DBLINKS     CAS: 52-39-1
            PubChem: 254741490
            PDB-CCD: AS4
ATOM        26
            1   C1z C    20.4400  -15.4700
            2   C1y C    20.4400  -16.8700
            3   C1y C    21.6300  -14.7700
            4   C1x C    19.2500  -14.7700
            5   C4a C    20.4400  -14.1400
            6   C1y C    19.2500  -17.5000
            7   C1x C    22.7500  -16.8700
            8   C1x C    22.7500  -15.4700
            9   C5a C    21.6300  -13.4400
            10  C1y C    18.0600  -15.4700
            11  O4a O    19.1800  -13.4400
            12  C1y C    18.0600  -16.8700
            13  C1x C    19.2500  -18.9000
            14  C1b C    22.8200  -12.7400
            15  O5a O    20.4400  -12.7400
            16  O1a O    16.8700  -14.7700
            17  C1z C    16.8700  -17.5000
            18  C1x C    18.0600  -19.6000
            19  O1a O    24.0100  -13.4400
            20  C2y C    16.8700  -18.9000
            21  C1x C    15.6800  -16.8700
            22  C1a C    16.8700  -16.0300
            23  C2x C    15.6800  -19.6000
            24  C1x C    14.4900  -17.5000
            25  C5x C    14.4900  -18.9000
            26  O5x O    13.3000  -19.6000
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   20  23 2
            23   21  24 1
            24   23  25 1
            25   25  26 2
            26    7   8 1
            27   10  12 1
            28   18  20 1
            29   24  25 1
///
ENTRY       D10529                      Drug
NAME        Paraoxon
FORMULA     C10H14NO6P
EXACT_MASS  275.0559
MOL_WEIGHT  275.195
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Same as: C06606
            ATC code: S01EB10
EFFICACY    Antiglaucoma, Acetylcholinesterase inhibitor
COMMENT     Organophosphorus compound
TARGET      ACHE [HSA:43] [KO:K01049]
DBLINKS     CAS: 311-45-5
            PubChem: 254741491
ATOM        18
            1   C8x C    15.7500  -18.4800
            2   C8y C    15.7500  -19.8800
            3   C8x C    16.9624  -20.5800
            4   C8x C    18.1749  -19.8800
            5   C8y C    18.1749  -18.4800
            6   C8x C    16.9624  -17.7800
            7   N2b N    19.4060  -17.7690 #+
            8   O3a O    20.6112  -18.4647
            9   O3a O    19.4057  -16.3801 #-
            10  O2b O    14.5376  -20.5800
            11  P1b P    13.3421  -19.8896
            12  O2b O    12.1547  -20.5751
            13  C1b C    10.9635  -19.8871
            14  O3b O    14.5545  -19.1896
            15  O2b O    12.1296  -19.1896
            16  C1b C    12.1296  -17.7896
            17  C1a C    10.8983  -17.0788
            18  C1a C     9.7740  -20.5738
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   13  18 1
///
ENTRY       D10530                      Drug
NAME        Sodium selenite (JAN);
            Aselend (TN)
FORMULA     Na2SeO3
EXACT_MASS  173.8808
MOL_WEIGHT  172.9377
REMARK      Therapeutic category: 3229
            Product: D10530<JP>
EFFICACY    Supplement (selenium)
DBLINKS     CAS: 10102-18-8
            PubChem: 254741492
ATOM        6
            1   Z   Se   21.3500  -17.0100
            2   O1a O    22.7500  -17.8500 #-
            3   O1a O    19.9500  -17.9200 #-
            4   O0  O    21.3500  -15.7500
            5   Z   Na   24.2200  -17.9200 #+
            6   Z   Na   17.9200  -17.9900 #+
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D10531                      Drug
NAME        Clindamycin phosphate hydrate (JAN)
FORMULA     C18H34ClN2O8PS. H2O
EXACT_MASS  522.1568
MOL_WEIGHT  522.9782
CLASS       Antibacterial
             DG01578  Lincosamide antibiotic
REMARK      ATC code: D10AF01 G01AA10 J01FF01
            Chemical structure group: DG00435
            Product (DG00435): D01073<JP/US> D01990<US> D02132<JP/US>
            Product (mixture): D10602<JP/US> D11084<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Semisynthetic lincosamide
            Active form of prodrug: Clindamycin [DR:D00277]
TARGET      50S ribosomal subunit
INTERACTION  
DBLINKS     PubChem: 254741493
ATOM        32
            1   C1y C    22.7500  -16.2400
            2   C1y C    22.7500  -17.6400
            3   C1y C    23.9400  -18.3400
            4   C1y C    25.1300  -17.6400
            5   C1y C    25.1300  -16.2400
            6   O2x O    23.9400  -15.5400
            7   S2a S    26.3900  -15.5400
            8   C1a C    26.3900  -14.1400
            9   O2b O    26.3900  -18.3400
            10  O1a O    23.9400  -19.7400
            11  O1a O    21.4900  -18.3400
            12  C1c C    21.4900  -15.5400
            13  N1b N    20.3000  -16.2400
            14  C1c C    21.4900  -14.1400
            15  X   Cl   20.3000  -13.4400
            16  C1a C    22.7500  -13.4400
            17  C5a C    19.1100  -15.5400
            18  C1y C    17.8500  -16.2400
            19  O5a O    19.1100  -14.1400
            20  N1y N    16.7300  -15.4700
            21  C1x C    15.6100  -16.2400
            22  C1y C    16.1000  -17.5700
            23  C1x C    17.4300  -17.5700
            24  C1a C    16.7300  -14.0700
            25  C1b C    15.4000  -18.8300
            26  C1b C    14.0000  -18.8300
            27  C1a C    13.3000  -20.0200
            28  P1b P    27.5800  -17.6400
            29  O1c O    28.7700  -16.9400
            30  O1c O    26.8800  -16.3800
            31  O1c O    28.2800  -18.8300
            32  O0  O    33.2500  -18.7600
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1 #Up
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29    9  28 1
            30   28  29 1
            31   28  30 2
            32   28  31 1
///
ENTRY       D10532                      Drug
NAME        Catridecacog (INN);
            Catridecacog (genetical recombination) (JAN);
            NovoThirteen (TN)
FORMULA     (C3708H5735N1013O1111S28)2
EXACT_MASS  166253.1173
MOL_WEIGHT  166356.304
SEQUENCE    MSETSRTAFG GRRAVPPNNS NAAEDDLPTV ELQGVVPRGV NLQEFLNVTS VHLFKERWDT
            NKVDHHTDKY ENNKLIVRRG QSFYVQIDFS RPYDPRRDLF RVEYVIGRYP QENKGTYIPV
            PIVSELQSGK WGAKIVMRED RSVRLSIQSS PKCIVGKFRM YVAVWTPYGV LRTSRNPETD
            TYILFNPWCE DDAVYLDNEK EREEYVLNDI GVIFYGEVND IKTRSWSYGQ FEDGILDTCL
            YVMDRAQMDL SGRGNPIKVS RVGSAMVNAK DDEGVLVGSW DNIYAYGVPP SAWTGSVDIL
            LEYRSSENPV RYGQCWVFAG VFNTFLRCLG IPARIVTNYF SAHDNDANLQ MDIFLEEDGN
            VNSKLTKDSV WNYHCWNEAW MTRPDLPVGF GGWQAVDSTP QENSDGMYRC GPASVQAIKH
            GHVCFQFDAP FVFAEVNSDL IYITAKKDGT HVVENVDATH IGKLIVTKQI GGDGMMDITD
            TYKFQEGQEE ERLALETALM YGAKKPLNTE GVMKSRSNVD MDFEVENAVL GKDFKLSITF
            RNNSHNRYTI TAYLSANITF YTGVPKAEFK KETFDVTLEP LSFKKEAVLI QAGEYMGQLL
            EQASLHFFVT ARINETRDVL AKQKSTVLTI PEIIIKVRGT QVVGSDMTVT VEFTNPLKET
            LRNVWVHLDG PGVTRPMKKM FREIRPNSTV QWEEVCRPWV SGHRKLIASM SSDSLRHVYG
            ELDVQIQRRP SM
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD11
            Product: D10532<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     Catridecacog is recombinant human blood coagulation factor XIII analog.
INTERACTION  
DBLINKS     CAS: 606138-08-3
            PubChem: 254741494
///
ENTRY       D10533            Mixture   Drug
NAME        Umeclidinium bromide and vilanterol;
            Anoro (TN)
COMPONENT   Umeclidinium bromide [DR:D10181], (Vilanterol trifenatate [DR:D09697] | Vilanterol [DR:D09696])
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01453  beta3-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AL03
            Product: D10533<JP/US>
EFFICACY    Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Umeclidinium bromide is primarily metabolized by CYP2D6. 
            Vilanterol trifenatate is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 254741495
///
ENTRY       D10534            Mixture   Drug
NAME        Calcipotriene and betamethasone dipropionate;
            Calcipotriol and betamethasone dipropionate;
            Dovobet (TN);
            Enstilar (TN);
            Taclonex (TN)
COMPONENT   (Calcipotriol hydrate [DR:D10198] | Calcipotriol [DR:D01125]), Betamethasone dipropionate [DR:D01637]
REMARK      Therapeutic category: 2699
            ATC code: D05AX52
            Product: D10534<JP/US>
EFFICACY    Antipsoriatic
  DISEASE   Plaque psoriasis [DS:H01656]
INTERACTION  
DBLINKS     PubChem: 254741496
///
ENTRY       D10535                      Drug
NAME        Meningococcus A,C,Y,W-135, tetravalent purified polysaccharides antigen conjugated;
            Menactra (TN);
            Nimenrix (TN)
REMARK      Therapeutic category: 6311
            ATC code: J07AH08
            Product: D10535<JP/US>
EFFICACY    Active immunization (pneumococcal)
DBLINKS     PubChem: 254741497
///
ENTRY       D10536                      Drug
NAME        Japanese cedar pollen extract
REMARK      Therapeutic category: 4490
            ATC code: V01AA05
            Product: D10536<JP>
EFFICACY    Antiallergic
DBLINKS     PubChem: 254741498
///
ENTRY       D10537                      Drug
NAME        Methylthioninium chloride hydrate (JAN);
            Methylene blue (TN)
FORMULA     C16H18N3S. Cl. xH2O
CLASS       Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
             DG02892  CYP2B6 inhibitor
             DG01643  CYP2C9 inhibitor
             DG01933  CYP2C19 inhibitor
REMARK      Therapeutic category: 3929
            ATC code: V03AB17 V04CG05
            Chemical structure group: DG01156
            Product (DG01156): D02312<US> D10537<JP>
EFFICACY    Antimethemoglobinemic
INTERACTION CYP inhibition: CYP1A2 [HSA:1544], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
DBLINKS     PubChem: 254741499
ATOM        22
            1   C8y C    19.8100  -15.2600
            2   C8y C    19.8100  -16.6600
            3   S2x S    21.0000  -17.3600 #+
            4   C8y C    22.2600  -16.6600
            5   C8y C    22.2600  -15.2600
            6   N5x N    21.0000  -14.5600
            7   C8x C    23.4500  -17.3600
            8   C8y C    24.6400  -16.6600
            9   C8x C    24.6400  -15.2600
            10  C8x C    23.4500  -14.5600
            11  C8x C    18.6200  -14.5600
            12  C8x C    17.3600  -15.2600
            13  C8y C    17.3600  -16.6600
            14  C8x C    18.6200  -17.3600
            15  N1c N    25.8300  -17.3600
            16  C1a C    27.0200  -16.6600
            17  C1a C    25.8300  -18.7600
            18  N1c N    16.1700  -17.3600
            19  C1a C    14.9800  -16.6600
            20  C1a C    16.1700  -18.7600
            21  X   Cl   21.0700  -18.9700 #-
            22  O0  O    33.8800  -18.0600
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    8  15 1
            18   15  16 1
            19   15  17 1
            20   13  18 1
            21   18  19 1
            22   18  20 1
BRACKET     1    31.7800  -18.8300   31.7800  -16.9400
            1    34.5100  -16.9400   34.5100  -18.8300
            1  x
  ORIGINAL  1   22
  REPEAT    1 
///
ENTRY       D10538                      Drug
NAME        Nonacog gamma (INN);
            Nonacog gamma (genetical recombination) (JAN);
            Rixubis (TN)
SEQUENCE    YNSGKLXXFV QGNLXRXCMX XKCSFXXARX VFXNTXRTTX FWKQYVDGDQ CESNPCLNGG
            SCKDDINSYE CWCPFGFEGK NCELDVTCNI KNGRCEQFCK NSADNKVVCS CTEGYRLAEN
            QKSCEPAVPF PCGRVSVSQT SKLTRAEAVF PDVDYVNSTE AETILDNITQ STQSFNDFTR
            VVGGEDAKPG QFPWQVVLNG KVDAFCGGSI VNEKWIVTAA HCVETGVKIT VVAGEHNIEE
            TEHTEQKRNV IRIIPHHNYN AAINKYNHDI ALLELDEPLV LNSYVTPICI ADKEYTNIFL
            KFGSGYVSGW GRVFHKGRSA LVLQYLRVPL VDRATCLRST KFTIYNNMFC AGFHEGGRDS
            CQGDSGGPHV TEVEGTSFLT GIISWGEECA MKGKYGIYTK VSRYVNWIKE KTKLT
            (Disulfide bridge: 18-23, 51-62, 56-71, 73-82, 88-99, 95-109, 111-124, 132-289, 206-222, 336-350, 361-389)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombination blood-coagulation factor IX (synthetic human) [HSA:2158] [KO:K01321]
INTERACTION  
DBLINKS     PubChem: 254741500
///
ENTRY       D10539                      Drug
NAME        Efraloctocog alfa (genetical recombination) (JAN);
            Eloctate (TN)
SEQUENCE
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombinant Fc-human blood coagulation factor VIII (FVIII)
INTERACTION  
DBLINKS     CAS: 1270012-79-7
            PubChem: 254741501
///
ENTRY       D10540                      Drug
NAME        Abrilumab (USAN/INN)
EFFICACY    Anti-inflammatory
COMMENT     Monoclonal antibody
            Treatment of inflammatory bowel disease
TARGET      ITGA4/ITGB7 [HSA:3676 3695] [KO:K06483 K06590]
DBLINKS     CAS: 1342290-43-0
            PubChem: 254741502
///
ENTRY       D10541                      Drug
NAME        Aducanumab (USAN);
            Aducanumab (genetical recombination) (JAN);
            Aduhelm (TN)
FORMULA     C6472H10028N1740O2014S46
EXACT_MASS  145820.2915
MOL_WEIGHT  145910.3123
SEQUENCE    (Heavy chain)
            XVQLVESGGG VVQPGRSLRL SCAASGFAFS SYGMHWVRQA PGKGLEWVAV IWFDGTKKYY
            TDSVKGRFTI SRDNSKNTLY LQMNTLRAED TAVYYCARDR GIGARRGPYY MDVWGKGTTV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCDKT HTCPPCPAPE
            LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTLPP
            SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SYLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H151-H207, H227-L214, H233-H'233, H236-H'236, H268-H328, H374-H432, H'22-H'96, H'151-H'207, H'227-L'214, H'268-H'328, H'374-H'432, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Neuropsychiatric agent
             DG01968  Antidementia agent
REMARK      ATC code: N06DX03
            Product: D10541<US>
EFFICACY    Dementia therapeutic agent
  DISEASE   Alzheimer's disease [DS:H00056]
COMMENT     Monoclonal antibody
            Treatment of Alzheimers disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1384260-65-4
            PubChem: 254741503
///
ENTRY       D10542                      Drug
NAME        Alectinib (USAN/INN)
FORMULA     C30H34N4O2
EXACT_MASS  482.2682
MOL_WEIGHT  482.6166
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01ED03
            Chemical structure group: DG01625
            Product (DG01625): D10450<JP/US>
EFFICACY    Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
TARGET      ALK (CD246) [HSA:238] [KO:K05119]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1256580-46-7
            PubChem: 254741504
            ChEBI: 90936
            PDB-CCD: EMH
ATOM        36
            1   C1x C    11.5500  -18.8300
            2   O2x O    11.5500  -20.2300
            3   C1x C    12.7400  -20.9300
            4   C1x C    14.0000  -20.2300
            5   N1y N    14.0000  -18.8300
            6   C1x C    12.7400  -18.1300
            7   C1y C    15.1900  -18.1300
            8   C1x C    16.4500  -18.8300
            9   C1x C    17.6400  -18.1300
            10  N1y N    17.6400  -16.7300
            11  C1x C    16.4500  -16.0300
            12  C1x C    15.1900  -16.7300
            13  C8y C    18.8300  -16.0300
            14  C8x C    20.0900  -16.7300
            15  C8y C    21.2800  -16.0300
            16  C8y C    21.2800  -14.6300
            17  C8x C    20.0900  -13.9300
            18  C8y C    18.8300  -14.6300
            19  C1b C    17.6400  -13.9300
            20  C1a C    16.4500  -14.6300
            21  C1z C    22.4700  -16.7300
            22  C8y C    23.7300  -16.0300
            23  C8y C    23.7300  -14.6300
            24  C5x C    22.4700  -13.9300
            25  N4x N    25.0600  -16.4500
            26  C8y C    25.8300  -15.3300
            27  C8y C    25.0600  -14.2100
            28  C8x C    27.2300  -15.1900
            29  C8y C    27.7900  -13.8600
            30  C8x C    27.0200  -12.7400
            31  C8x C    25.6200  -12.8800
            32  C3b C    29.1900  -13.7200
            33  N3a N    30.5200  -13.5800
            34  O5x O    22.4700  -12.5300
            35  C1a C    23.1700  -17.9900
            36  C1a C    21.7700  -17.9200
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   15  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   16  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   23  27 1
            32   26  28 2
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   27  31 2
            37   29  32 1
            38   32  33 3
            39   24  34 2
            40   21  35 1
            41   21  36 1
///
ENTRY       D10543                      Drug
NAME        Apitolisib (USAN/INN)
FORMULA     C23H30N8O3S
EXACT_MASS  498.2162
MOL_WEIGHT  498.6011
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1032754-93-0
            PubChem: 254741505
            PDB-CCD: 980
ATOM        35
            1   N5x N    14.2100  -18.6200
            2   C8y C    14.2100  -20.0200
            3   N5x N    15.4000  -20.7200
            4   C8x C    16.5900  -20.0200
            5   C8y C    16.5900  -18.6200
            6   C8x C    15.4000  -17.9900
            7   C8y C    17.8500  -17.9200
            8   N5x N    19.0400  -18.6200
            9   C8y C    20.2300  -17.9200
            10  C8y C    20.2300  -16.5200
            11  C8y C    19.0400  -15.8200
            12  N5x N    17.8500  -16.5200
            13  C8y C    21.5600  -18.3400
            14  C8y C    22.4000  -17.2200
            15  S2x S    21.5600  -16.1000
            16  N1y N    19.0400  -14.4900
            17  C1x C    20.3000  -13.7200
            18  C1x C    20.3000  -12.3200
            19  O2x O    19.1100  -11.6200
            20  C1x C    17.8500  -12.3900
            21  C1x C    17.8500  -13.7900
            22  C1b C    23.8700  -17.2200
            23  N1y N    24.5000  -16.0300
            24  C1x C    25.9700  -16.0300
            25  C1x C    26.6700  -14.8400
            26  N1y N    25.9700  -13.6500
            27  C1x C    24.5000  -13.6500
            28  C1x C    23.8000  -14.8400
            29  C1a C    21.9880  -19.6730
            30  N1a N    12.9947  -20.7151
            31  C5a C    26.6651  -12.4347
            32  C1c C    28.0697  -12.4289
            33  O5a O    25.9722  -11.2463
            34  C1a C    28.7885  -13.6616
            35  O1a O    28.7514  -11.2370
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   10  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   14  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   13  29 1
            34    2  30 1
            35   26  31 1
            36   31  32 1
            37   31  33 2
            38   32  34 1 #Up
            39   32  35 1
///
ENTRY       D10544                      Drug
NAME        Acorafloxacin hydrochloride (USAN);
            Avarofloxacin hydrochloride
FORMULA     C21H23F2N3O4. HCl
EXACT_MASS  455.1423
MOL_WEIGHT  455.8828
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01626
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 1001162-01-1
            PubChem: 254741506
ATOM        31
            1   C8y C    10.7800  -14.6300
            2   O2a O    12.0400  -16.7300
            3   C1y C    14.4900  -16.7300
            4   C8y C    12.0400  -15.3300
            5   C8y C    10.7800  -13.2300
            6   C8x C    12.0400  -12.5300
            7   N4y N    14.4900  -15.3300
            8   C8y C    13.2300  -14.6300
            9   C8y C    13.2300  -13.3000
            10  C8y C    14.4900  -12.6000
            11  C8y C    15.6800  -13.2300
            12  C8x C    15.6800  -14.6300
            13  C6a C    16.8700  -12.5300
            14  O6a O    16.8700  -11.1300
            15  O6a O    18.1300  -13.2300
            16  O5x O    14.4900  -11.2000
            17  X   F     9.5900  -12.5300
            18  C1x C    13.7900  -17.9200
            19  C1x C    15.1900  -17.9200
            20  N1y N     9.5900  -15.3300
            21  C1x C     9.5900  -16.7300
            22  C1x C     8.4000  -17.4300
            23  C1x C     7.1400  -16.7300
            24  C2y C     7.1400  -15.3300
            25  C1x C     8.4000  -14.6300
            26  C1a C    10.7800  -17.4300
            27  C2c C     5.9500  -14.6300
            28  X   F     4.6900  -15.2600
            29  C1b C     5.9500  -13.2300
            30  N1a N     4.7600  -12.5300
            31  X   Cl   17.9900  -17.6400
BOND        33
            1     1   5 1
            2     5   6 2
            3     6   9 1
            4     2   4 1
            5     7   3 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 2
            11   12   7 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   10  16 2
            16    8   4 1
            17    5  17 1
            18    4   1 2
            19   18  19 1
            20   19   3 1
            21   18   3 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    2  26 1
            30   24  27 2
            31   27  28 1
            32   27  29 1
            33   29  30 1
///
ENTRY       D10545                      Drug
NAME        Batefenterol (USAN)
FORMULA     C40H42ClN5O7
EXACT_MASS  739.2773
MOL_WEIGHT  740.2438
REMARK      Chemical structure group: DG01627
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of chronic obstructive pulmonary disease (COPD)
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 743461-65-6
            PubChem: 254741507
ATOM        53
            1   C8x C    33.1036  -15.4625
            2   C8x C    33.1036  -16.8653
            3   C8x C    31.9113  -17.5667
            4   C8x C    30.6488  -16.8653
            5   C8y C    30.6488  -15.4625
            6   C8y C    31.9113  -14.7611
            7   C8y C    31.9113  -13.3584
            8   C8x C    30.7189  -12.6570
            9   C8x C    30.7189  -11.2542
            10  C8x C    31.9113  -10.5528
            11  C8x C    33.1036  -11.2542
            12  C8x C    33.1036  -12.6570
            13  N1b N    29.4564  -14.7611
            14  C7a C    28.2640  -15.4625
            15  O7a O    27.0717  -14.7611
            16  O6a O    28.2640  -16.8653
            17  C1y C    25.8793  -15.4625
            18  C1x C    25.8793  -16.8653
            19  C1x C    24.6168  -17.5667
            20  N1y N    23.4245  -16.8653
            21  C1x C    23.4245  -15.4625
            22  C1x C    24.6168  -14.7611
            23  C1b C    22.2321  -17.5667
            24  C1b C    21.0397  -16.8653
            25  C5a C    19.8474  -17.5667
            26  N1b N    18.6550  -16.8653
            27  C8y C    17.4627  -17.5667
            28  O5a O    19.8474  -18.9695
            29  C8y C    17.4627  -18.9695
            30  C8x C    16.2002  -19.6709
            31  C8y C    15.0078  -18.9695
            32  C8y C    15.0078  -17.5667
            33  C8x C    16.2002  -16.8653
            34  X   Cl   18.6550  -19.6709
            35  O2a O    13.8154  -16.8653
            36  C1a C    12.6231  -17.5667
            37  C1b C    13.8154  -19.6709
            38  N1b N    12.6231  -18.9695
            39  C1b C    11.4307  -19.6709
            40  C1c C    10.2383  -18.9695
            41  C8y C     9.0460  -19.6709
            42  O1a O    10.2383  -17.5667
            43  C8x C     9.0460  -21.0736
            44  C8x C     7.7835  -21.7750
            45  C8y C     6.5911  -21.0736
            46  C8y C     6.5911  -19.6007
            47  C8y C     7.8536  -18.9695
            48  O1a O     5.3286  -21.7049
            49  N4x N     5.3988  -18.8292
            50  C8y C     5.3988  -17.4264
            51  C8x C     6.6613  -16.7952
            52  C8x C     7.8536  -17.5667
            53  O5x O     4.2064  -16.7250
BOND        58
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   25  28 2
            31   27  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   27  33 1
            37   29  34 1
            38   32  35 1
            39   35  36 1
            40   31  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 1 #Up
            46   41  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   41  47 1
            52   45  48 1
            53   46  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 2
            57   47  52 1
            58   50  53 2
///
ENTRY       D10546                      Drug
NAME        Batefenterol succinate (USAN)
FORMULA     C40H42ClN5O7. C4H6O4
EXACT_MASS  857.3039
MOL_WEIGHT  858.3318
REMARK      Chemical structure group: DG01627
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist, Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of COPD
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 945905-37-3
            PubChem: 254741508
ATOM        61
            1   C8x C    35.4900  -16.0300
            2   C8x C    35.4900  -17.4300
            3   C8x C    34.3000  -18.1300
            4   C8x C    33.0400  -17.4300
            5   C8y C    33.0400  -16.0300
            6   C8y C    34.3000  -15.3300
            7   C8y C    34.3000  -13.9300
            8   C8x C    33.1100  -13.2300
            9   C8x C    33.1100  -11.8300
            10  C8x C    34.3000  -11.1300
            11  C8x C    35.4900  -11.8300
            12  C8x C    35.4900  -13.2300
            13  N1b N    31.8500  -15.3300
            14  C7a C    30.6600  -16.0300
            15  O7a O    29.4700  -15.3300
            16  O6a O    30.6600  -17.4300
            17  C1y C    28.2800  -16.0300
            18  C1x C    28.2800  -17.4300
            19  C1x C    27.0200  -18.1300
            20  N1y N    25.8300  -17.4300
            21  C1x C    25.8300  -16.0300
            22  C1x C    27.0200  -15.3300
            23  C1b C    24.6400  -18.1300
            24  C1b C    23.4500  -17.4300
            25  C5a C    22.2600  -18.1300
            26  N1b N    21.0700  -17.4300
            27  C8y C    19.8100  -18.1300
            28  O5a O    22.2600  -19.5300
            29  C8y C    19.8100  -19.5300
            30  C8x C    18.5500  -20.2300
            31  C8y C    17.3600  -19.5300
            32  C8y C    17.3600  -18.1300
            33  C8x C    18.5500  -17.4300
            34  X   Cl   21.0700  -20.2300
            35  O2a O    16.1700  -17.4300
            36  C1a C    14.9800  -18.1300
            37  C1b C    16.1700  -20.2300
            38  N1b N    14.9800  -19.5300
            39  C1b C    13.7900  -20.2300
            40  C1c C    12.6000  -19.5300
            41  C8y C    11.4100  -20.2300
            42  O1a O    12.6000  -18.1300
            43  C8x C    11.4100  -21.6300
            44  C8x C    10.1500  -22.3300
            45  C8y C     8.9600  -21.6300
            46  C8y C     8.9600  -20.1600
            47  C8y C    10.2200  -19.5300
            48  O1a O     7.7000  -22.2600
            49  N4x N     7.7700  -19.3900
            50  C8y C     7.7700  -17.9900
            51  C8x C     9.0300  -17.3600
            52  C8x C    10.2200  -18.1300
            53  O5x O     6.5800  -17.2900
            54  C6a C    30.2400  -21.0700
            55  C1b C    31.4524  -21.7700
            56  O6a O    29.0276  -21.7700
            57  O6a O    30.2400  -19.6700
            58  C1b C    32.6479  -21.0796
            59  C6a C    33.8353  -21.7651
            60  O6a O    35.0265  -21.0771
            61  O6a O    33.8355  -23.1698
BOND        65
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   25  28 2
            31   27  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   27  33 1
            37   29  34 1
            38   32  35 1
            39   35  36 1
            40   31  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 1 #Up
            46   41  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   41  47 1
            52   45  48 1
            53   46  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 2
            57   47  52 1
            58   50  53 2
            59   54  55 1
            60   54  56 1
            61   54  57 2
            62   55  58 1
            63   58  59 1
            64   59  60 1
            65   59  61 2
///
ENTRY       D10547                      Drug
NAME        Brincidofovir (USAN);
            Tembexa (TN)
FORMULA     C27H52N3O7P
EXACT_MASS  561.3543
MOL_WEIGHT  561.6914
CLASS       Metabolizing enzyme substrate
             DG02980  CYP4F2 substrate
REMARK      ATC code: J05AB17
            Product: D10547<US>
EFFICACY    Antiviral, DNA polymeraase inhibitor
  DISEASE   Human smallpox disease [DS:H00372]
COMMENT     Active form of prodrug: Cidofovir [DR:D00273]
TARGET      Orthopoxvirus DNA polymerase [KO:K25268]
METABOLISM  Enzyme: CYP4F2 [HSA:8529]
DBLINKS     CAS: 444805-28-1
            PubChem: 254741509
ATOM        38
            1   N4y N    32.2000  -16.5200
            2   C1b C    32.2000  -17.8500
            3   C8y C    33.3900  -15.8200
            4   C8x C    31.0100  -15.8200
            5   C1c C    31.0100  -18.5500
            6   N5x N    33.3900  -14.4200
            7   O5x O    34.5800  -16.5200
            8   C8x C    31.0100  -14.4900
            9   O2a O    29.7500  -17.8500
            10  C1b C    31.0100  -19.8800
            11  C8y C    32.2000  -13.7200
            12  C1b C    28.7000  -18.5500
            13  N1a N    32.2000  -12.4600
            14  P1b P    27.4400  -17.7800
            15  O1a O    32.2000  -20.5800
            16  O2b O    26.2105  -18.4495
            17  C1b C    25.0079  -17.7143
            18  O1c O    26.7400  -16.5676
            19  O1c O    28.4299  -16.7901
            20  C1b C    23.7664  -18.3902
            21  C1b C    22.6051  -17.6804
            22  O2a O    21.3670  -18.3542
            23  C1b C    20.1539  -17.6124
            24  C1b C    18.9175  -18.2852
            25  C1b C    17.7036  -17.5429
            26  C1b C    16.4676  -18.2153
            27  C1b C    15.2536  -17.4729
            28  C1b C    14.0176  -18.1453
            29  C1b C    12.8037  -17.4028
            30  C1b C    11.5675  -18.0752
            31  C1b C    10.3538  -17.3327
            32  C1b C     9.1174  -18.0050
            33  C1b C     7.9038  -17.2625
            34  C1b C     6.6674  -17.9349
            35  C1b C     5.4539  -17.1924
            36  C1b C     4.2173  -17.8647
            37  C1b C     3.0040  -17.1222
            38  C1a C     1.7672  -17.7945
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  11 1
            15   10  15 1
            16   14  16 1
            17   16  17 1
            18   14  18 1
            19   14  19 2
            20   17  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
///
ENTRY       D10548                      Drug
NAME        Cabotegravir (JAN/USAN/INN);
            Vocabria (TN)
FORMULA     C19H17F2N3O5
EXACT_MASS  405.1136
MOL_WEIGHT  405.3522
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03188  UGT1A9 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AJ04
            Chemical structure group: DG01628
            Product (DG01628): D10548<JP/US> D10549<JP/US>
            Product (mixture): D11966<US>
EFFICACY    Antiviral, HIV integrase inhibitor
TARGET      HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]; UGT1A9 [HSA:54600]
INTERACTION  
DBLINKS     CAS: 1051375-10-0
            PubChem: 254741510
            ChEBI: 172944
ATOM        29
            1   C8y C    18.0600  -17.4300
            2   N4y N    18.0600  -16.0300
            3   C8x C    19.2500  -15.3300
            4   C8y C    20.5100  -16.0300
            5   C8y C    20.5100  -17.4300
            6   C8y C    19.2500  -18.1300
            7   C5x C    16.8700  -18.1300
            8   N1y N    15.6100  -17.4300
            9   C1y C    15.6100  -16.0300
            10  C1x C    16.8700  -15.3300
            11  O5x O    16.8700  -19.5300
            12  O1a O    19.2500  -19.5300
            13  O5x O    21.7000  -18.1300
            14  C5a C    21.7000  -15.3300
            15  N1b N    22.8900  -16.0300
            16  O5a O    21.7000  -13.9300
            17  C1b C    24.0800  -15.3300
            18  C8y C    25.2700  -16.0300
            19  C8x C    26.4600  -15.3300
            20  C8x C    27.7200  -16.0300
            21  C8y C    27.7200  -17.4300
            22  C8x C    26.5300  -18.1300
            23  C8y C    25.2700  -17.4300
            24  X   F    24.0800  -18.1300
            25  X   F    28.9100  -18.1300
            26  O2x O    14.2785  -15.5974
            27  C1x C    13.4556  -16.7300
            28  C1y C    14.2785  -17.8626
            29  C1a C    13.8497  -19.1822
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    7  11 2
            13    6  12 1
            14    5  13 2
            15    4  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   23  24 1
            27   21  25 1
            28    9  26 1
            29   26  27 1
            30   27  28 1
            31    8  28 1
            32   28  29 1 #Up
///
ENTRY       D10549                      Drug
NAME        Cabotegravir sodium (JAN/USAN);
            Vocabria (TN)
FORMULA     C19H16F2N3O5. Na
EXACT_MASS  427.0956
MOL_WEIGHT  427.334
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03188  UGT1A9 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AJ04
            Chemical structure group: DG01628
            Product (DG01628): D10548<JP/US> D10549<JP/US>
            Product (mixture): D11966<US>
EFFICACY    Antiviral, HIV integrase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]; UGT1A9 [HSA:54600]
INTERACTION  
DBLINKS     CAS: 1051375-13-3
            PubChem: 254741511
            ChEBI: 172948
ATOM        30
            1   C8y C    17.9200  -17.4300
            2   N4y N    17.9200  -16.0300
            3   C8x C    19.1100  -15.3300
            4   C8y C    20.3700  -16.0300
            5   C8y C    20.3700  -17.4300
            6   C8y C    19.1100  -18.1300
            7   C5x C    16.7300  -18.1300
            8   N1y N    15.4700  -17.4300
            9   C1y C    15.4700  -16.0300
            10  C1x C    16.7300  -15.3300
            11  O5x O    16.7300  -19.5300
            12  O1a O    19.1100  -19.5300 #-
            13  O5x O    21.5600  -18.1300
            14  C5a C    21.5600  -15.3300
            15  N1b N    22.7500  -16.0300
            16  O5a O    21.5600  -13.9300
            17  C1b C    23.9400  -15.3300
            18  C8y C    25.1300  -16.0300
            19  C8x C    26.3200  -15.3300
            20  C8x C    27.5800  -16.0300
            21  C8y C    27.5800  -17.4300
            22  C8x C    26.3900  -18.1300
            23  C8y C    25.1300  -17.4300
            24  X   F    23.9400  -18.1300
            25  X   F    28.7700  -18.1300
            26  O2x O    14.1400  -15.6100
            27  C1x C    13.3000  -16.7300
            28  C1y C    14.1400  -17.8500
            29  C1a C    13.7200  -19.1800
            30  Z   Na   21.7000  -20.8600 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    7  11 2
            13    6  12 1
            14    5  13 2
            15    4  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   23  24 1
            27   21  25 1
            28    9  26 1
            29   26  27 1
            30   27  28 1
            31    8  28 1
            32   28  29 1 #Up
///
ENTRY       D10550                      Drug
NAME        Censavudine (USAN);
            Festinavir
FORMULA     C12H12N2O4
EXACT_MASS  248.0797
MOL_WEIGHT  248.2347
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 634907-30-5
            PubChem: 254741512
ATOM        18
            1   C1y C    18.9596  -17.8972
            2   N4y N    20.5741  -17.1251
            3   C2x C    18.4682  -19.1608
            4   O2x O    17.8365  -17.0549
            5   C8y C    21.7674  -16.4933
            6   C8x C    19.3808  -16.4933
            7   C2x C    17.1345  -19.1608
            8   C1z C    16.7133  -17.8972
            9   N4x N    21.7674  -15.0192
            10  O5x O    22.9608  -17.1251
            11  C8y C    19.3808  -15.1596
            12  C8y C    20.5039  -14.4576
            13  C1a C    18.1172  -14.5278
            14  O5x O    20.5039  -13.0537
            15  C1b C    15.5200  -17.1953
            16  O1a O    14.3267  -17.8972
            17  C3b C    15.5200  -18.5992
            18  C3a C    14.2565  -19.3012
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 2
            14    7   8 1
            15   11  12 1
            16    8  15 1 #Up
            17   15  16 1
            18    8  17 1 #Down
            19   17  18 3
///
ENTRY       D10551                      Drug
NAME        Ceritinib (JAN/USAN/INN);
            Zykadia (TN)
FORMULA     C28H36ClN5O3S
EXACT_MASS  557.2227
MOL_WEIGHT  558.1351
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01ED02
            Product: D10551<JP/US>
EFFICACY    Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  DISEASE   Non-small cell lung cancer (ALK positive) [DS:H00014]
TARGET      EML4-ALK [HSA_VAR:238v2] [HSA:238] [KO:K05119]
  NETWORK   N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1032900-25-6
            PubChem: 254741513
            PDB-CCD: 4MK
ATOM        38
            1   C1x C     5.6700  -17.9200
            2   N1x N     5.6700  -19.3200
            3   C1x C     6.8824  -20.0200
            4   C1x C     8.0949  -19.3200
            5   C1y C     8.0949  -17.9200
            6   C1x C     6.8824  -17.2200
            7   C8y C     9.3260  -17.2090
            8   C8y C    10.5312  -17.9047
            9   C8x C    11.7435  -17.2046
            10  C8y C    11.7435  -15.8046
            11  C8y C    10.5383  -15.1089
            12  C8x C     9.3259  -15.8090
            13  O2a O    10.5385  -13.7204
            14  C1a C    10.5316  -19.3196
            15  N1b N    12.9614  -15.1012
            16  C8y C    14.1734  -15.8007
            17  N5x N    14.1740  -17.2196
            18  C8x C    15.3867  -17.9190
            19  C8y C    16.5989  -17.2185
            20  C8y C    16.5982  -15.7996
            21  N5x N    15.3855  -15.1002
            22  X   Cl   17.8056  -17.9145
            23  N1b N    17.7954  -15.1079
            24  C8y C    19.0016  -15.8039
            25  C8x C    19.0023  -17.2196
            26  C8x C    20.2151  -17.9190
            27  C8x C    21.4272  -17.2184
            28  C8x C    21.4265  -15.8027
            29  C8y C    20.2137  -15.1033
            30  S4a S    20.2131  -13.7201
            31  O3c O    21.6131  -13.7201
            32  O3c O    18.8131  -13.7201
            33  C1c C    20.2131  -12.3201
            34  C1a C    21.4382  -11.6127
            35  C1a C    19.0134  -11.6274
            36  C1c C     9.3498  -13.0337
            37  C1a C     8.1658  -13.7170
            38  C1a C     9.3498  -11.6203
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15    8  14 1
            16   10  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
            37   33  34 1
            38   33  35 1
            39   13  36 1
            40   36  37 1
            41   36  38 1
///
ENTRY       D10552                      Drug
NAME        Dactolisib (USAN/INN)
FORMULA     C30H23N5O
EXACT_MASS  469.1903
MOL_WEIGHT  469.5365
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG01826
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 915019-65-7
            PubChem: 254741514
ATOM        36
            1   C8y C    15.9600  -10.7800
            2   C8y C    15.9600   -9.3800
            3   C8x C    14.7700   -8.6800
            4   N5x N    13.5100   -9.3800
            5   C8y C    13.5100  -10.7800
            6   C8y C    14.7700  -11.4800
            7   C8x C    12.3200  -11.4800
            8   C8x C    12.3200  -12.8800
            9   C8y C    13.5100  -13.5800
            10  C8x C    14.7700  -12.8800
            11  C8y C    13.5100  -14.9800
            12  C8x C    12.3200  -15.6800
            13  C8y C    12.3200  -17.0800
            14  C8y C    13.5100  -17.7800
            15  N5x N    14.7700  -17.0800
            16  C8x C    14.7700  -15.6800
            17  C8x C    11.0600  -17.7800
            18  C8x C    11.0600  -19.1800
            19  C8x C    12.3200  -19.8800
            20  C8x C    13.5100  -19.1800
            21  N4y N    17.2900  -11.2000
            22  C8y C    18.1300  -10.0800
            23  N4y N    17.2900   -8.9600
            24  O5x O    19.5300  -10.0800
            25  C1a C    17.7100   -7.6300
            26  C8y C    17.7100  -12.5300
            27  C8x C    17.0100  -13.7200
            28  C8x C    17.7100  -14.9800
            29  C8y C    19.1100  -14.9800
            30  C8x C    19.8100  -13.7900
            31  C8x C    19.1100  -12.5300
            32  C1d C    19.7400  -16.2400
            33  C3b C    20.4400  -17.4300
            34  C1a C    18.5500  -16.9400
            35  C1a C    21.0000  -15.5400
            36  N3a N    21.1400  -18.6200
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   14  20 1
            24    1  21 1
            25   21  22 1
            26   22  23 1
            27    2  23 1
            28   22  24 2
            29   23  25 1
            30   21  26 1
            31   26  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   26  31 1
            37   29  32 1
            38   32  33 1
            39   32  34 1
            40   32  35 1
            41   33  36 3
///
ENTRY       D10553                      Drug
NAME        Dasabuvir (USAN/INN)
FORMULA     C26H27N3O5S
EXACT_MASS  493.1671
MOL_WEIGHT  493.5747
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      ATC code: J05AP09
            Chemical structure group: DG01886
            Product (mixture): D10582<US>
EFFICACY    Antiviral, NS5B polymerase inhibitor
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1132935-63-7
            PubChem: 254741515
            ChEBI: 85182
ATOM        35
            1   C8x C     9.7300  -13.9300
            2   C8y C     9.7300  -12.5300
            3   C8x C    10.9200  -11.8300
            4   C8y C    12.1800  -12.5300
            5   C8y C    12.1800  -13.9300
            6   C8x C    10.9200  -14.6300
            7   C8x C    13.3700  -11.8300
            8   C8x C    14.5600  -12.5300
            9   C8y C    14.5600  -13.9300
            10  C8x C    13.3700  -14.6300
            11  C8y C    15.7500  -14.6300
            12  C8x C    16.9400  -13.9300
            13  C8y C    18.2000  -14.6300
            14  C8x C    18.2000  -16.0300
            15  C8y C    17.0100  -16.7300
            16  C8y C    15.7500  -16.0300
            17  O2a O    14.5600  -16.7300
            18  C1a C    13.3700  -16.0300
            19  C1d C    17.0100  -18.1300
            20  C1a C    17.0100  -19.5300
            21  C1a C    18.4100  -18.1300
            22  C1a C    15.6100  -18.1300
            23  N4y N    19.3900  -13.9300
            24  C8x C    19.3900  -12.5300
            25  C8x C    20.6500  -11.8300
            26  C8y C    21.8400  -12.5300
            27  N4x N    21.8400  -13.9300
            28  C8y C    20.6500  -14.6300
            29  O5x O    23.0300  -11.8300
            30  O5x O    20.6500  -16.0300
            31  N1b N     8.5400  -11.8300
            32  S4a S     7.3500  -12.5300
            33  C1a C     6.1319  -11.8399
            34  O3c O     6.6500  -13.7424
            35  O3c O     8.0500  -13.7424
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   15  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   13  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 2
            33   28  30 2
            34    2  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       D10554                      Drug
NAME        Deleobuvir (USAN/INN)
FORMULA     C34H33BrN6O3
EXACT_MASS  652.1798
MOL_WEIGHT  653.5682
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      Chemical structure group: DG01828
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C infection
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 863884-77-9
            PubChem: 254741516
ATOM        44
            1   C8y C    14.1689  -14.9449
            2   C8y C    14.1689  -16.3477
            3   C8x C    15.3613  -17.0492
            4   C8x C    16.6239  -16.3477
            5   C8y C    16.6239  -14.9449
            6   C8x C    15.3613  -14.2435
            7   N4y N    12.8362  -14.5240
            8   C8y C    11.9945  -15.6463
            9   C8y C    12.8362  -16.7686
            10  C8y C    10.5916  -15.6463
            11  N5x N     9.8902  -14.4539
            12  C8x C     8.4873  -14.4539
            13  C8y C     7.7859  -15.6463
            14  C8x C     8.4873  -16.8387
            15  N5x N     9.8902  -16.8387
            16  X   Br    6.3830  -15.6463
            17  C1y C    12.4153  -18.1013
            18  C1x C    11.0826  -18.5222
            19  C1x C    11.0826  -19.9250
            20  C1x C    12.4153  -20.3459
            21  C1x C    13.2570  -19.2236
            22  C1a C    12.4153  -13.1913
            23  C5a C    17.8163  -14.2435
            24  N1b N    19.0087  -14.9449
            25  O5a O    17.8163  -12.8406
            26  C1z C    20.2012  -14.2435
            27  C8y C    21.3936  -14.9449
            28  C1x C    19.2893  -13.2615
            29  C1x C    21.2533  -13.3316
            30  C1x C    20.2713  -12.2795
            31  C8y C    23.5680  -14.2435
            32  C8y C    23.5680  -15.6463
            33  C8x C    24.7605  -16.3477
            34  C8x C    26.0230  -15.6463
            35  C8y C    26.0230  -14.2435
            36  C8x C    24.7605  -13.5420
            37  N5x N    22.2353  -13.8226
            38  N4y N    22.2353  -16.0672
            39  C1a C    21.8145  -17.3999
            40  C2b C    27.2321  -13.5320
            41  C2b C    28.4443  -14.2187
            42  C6a C    29.6671  -13.4989
            43  O6a O    30.8787  -14.1846
            44  O6a O    29.6548  -12.0691
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25    7  22 1
            26    5  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   26  27 1
            31   28  26 1
            32   29  30 1
            33   28  30 1
            34   26  29 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   31  37 1
            42   37  27 2
            43   32  38 1
            44   38  39 1
            45   38  27 1
            46   35  40 1
            47   40  41 2
            48   41  42 1
            49   42  43 1
            50   42  44 2
///
ENTRY       D10555                      Drug
NAME        Duvelisib (USAN/INN)
FORMULA     C22H17ClN6O
EXACT_MASS  416.1152
MOL_WEIGHT  416.863
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      ATC code: L01EM04
            Chemical structure group: DG03073
            Product (DG03073): D11658<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CD [HSA:5293] [KO:K00922]
            PIK3CG [HSA:5294] [KO:K21289]
INTERACTION  
DBLINKS     CAS: 1201438-56-3
            PubChem: 254741517
ATOM        30
            1   N5x N    18.8129  -19.6460
            2   C8x C    18.8129  -21.0442
            3   N5x N    20.0237  -21.7432
            4   C8y C    21.2346  -21.0442
            5   C8y C    21.2346  -19.6460
            6   C8y C    20.0237  -18.9470
            7   N5x N    22.5643  -21.4762
            8   C8x C    23.3861  -20.3451
            9   N4x N    22.5643  -19.2140
            10  N1b N    20.0237  -17.5490
            11  C1c C    18.7961  -16.8401
            12  C1a C    17.5938  -17.5342
            13  C8y C    18.7963  -15.4517
            14  C8x C    20.0197  -14.7456
            15  C8y C    20.0198  -13.3474
            16  C8y C    18.8090  -12.6483
            17  C8y C    17.5858  -13.3544
            18  N4y N    17.5856  -14.7526
            19  C8y C    16.3517  -15.4651
            20  C8x C    15.1459  -14.7691
            21  C8x C    13.9351  -15.4683
            22  C8x C    13.9352  -16.8664
            23  C8x C    15.1410  -17.5624
            24  C8x C    16.3518  -16.8632
            25  C8x C    21.2307  -12.6485
            26  C8x C    21.2308  -11.2503
            27  C8x C    20.0201  -10.5512
            28  C8y C    18.8092  -11.2501
            29  O5x O    16.3519  -12.6416
            30  X   Cl   17.6043  -10.5544
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1 #Up
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   15  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   16  28 2
            33   17  29 2
            34   28  30 1
///
ENTRY       D10556                      Drug
NAME        Fimasartan (INN)
FORMULA     C27H31N7OS
EXACT_MASS  501.2311
MOL_WEIGHT  501.6463
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01495  Angiotensin II receptor antagonist
             DG03231  Antihypertensive
              DG01495  Angiotensin II receptor antagonist
REMARK      ATC code: C09CA10
EFFICACY    Antihypertensive, Angiotensin II receptor antagonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
INTERACTION  
DBLINKS     CAS: 247257-48-3
            PubChem: 254741518
ATOM        36
            1   C1b C    21.6300  -16.0300
            2   C8y C    20.3700  -16.7300
            3   C8x C    19.1800  -16.1000
            4   C8x C    17.9900  -16.8000
            5   C8y C    17.9900  -18.2000
            6   C8x C    19.1800  -18.8300
            7   C8x C    20.3700  -18.1300
            8   C8y C    16.7300  -18.9000
            9   C8y C    15.5400  -18.2000
            10  C8x C    14.3500  -18.9000
            11  C8x C    14.3500  -20.3000
            12  C8x C    15.5400  -21.0000
            13  C8x C    16.7300  -20.3000
            14  C8y C    15.5400  -16.7300
            15  N5x N    16.7300  -15.8900
            16  N5x N    16.2400  -14.5600
            17  N5x N    14.8400  -14.5600
            18  N4x N    14.4200  -15.8900
            19  N4y N    22.8200  -16.7300
            20  C8y C    22.8200  -18.1300
            21  C8y C    24.0100  -18.8300
            22  C8y C    25.2700  -18.1300
            23  N5x N    25.2700  -16.7300
            24  C8y C    24.0800  -16.0300
            25  O5x O    21.6300  -18.8300
            26  C1b C    23.9928  -20.2299
            27  C1b C    24.0972  -14.6301
            28  C1b C    25.3051  -13.9524
            29  C1b C    26.5242  -14.6768
            30  C1a C    27.7398  -13.9954
            31  C1a C    26.4766  -18.8400
            32  C2c C    25.2092  -20.9524
            33  S0  S    26.4326  -20.2661
            34  N1c N    25.1920  -22.3300
            35  C1a C    23.9770  -23.0114
            36  C1a C    26.4015  -23.0485
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   22  31 1
            35   26  32 1
            36   32  33 2
            37   32  34 1
            38   34  35 1
            39   34  36 1
///
ENTRY       D10557                      Drug
NAME        Evolocumab (USAN/INN);
            Evolocumab (genetical recombination) (JAN);
            Repatha (TN)
FORMULA     C6242H9648N1668O1996S56
EXACT_MASS  141700.9089
MOL_WEIGHT  141789.0125
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYTLT SYGISWVRQA PGQGLEWMGW VSFYNGNTNY
            AQKLQGRGTM TTDPSTSTAY MELRSLRSDD TAVYYCARGY GMDVWGQGTT VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSN FGTQTYTCNV DHKPSNTKVD KTVERKCCVE CPPCPAPPVA GPSVFLFPPK
            PKDTLMISRT PEVTCVVVDV SHEDPEVQFN WYVDGVEVHN AKTKPREEQF NSTFRVVSVL
            TVVHQDWLNG KEYKCKVSNK GLPAPIEKTI SKTKGQPREP QVYTLPPSRE EMTKNQVSLT
            CLVKGFYPSD IAVEWESNGQ PENNYKTTPP MLDSDGSFFL YSKLTVDKSR WQQGNVFSCS
            VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            ESALTQPASV SGSPGQSITI SCTGTSSDVG GYNSVSWYQQ HPGKAPKLMI YEVSNRPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC NSYTSTSMVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H96, H129-L124, H142-H198, H217-H'217, H218-H'218, H221-H'221, H224-H'224, H255-H315, H361-H419, H'22-H'96, H'129-L'214, H'142-H'198, H'255-H'315, H'361-H'419, L22-L90, L137-L196, L'22-L'90, L'137-L'196)
  TYPE      Peptide
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG03128  Anti-PCSK9 antibody and siRNA
REMARK      Therapeutic category: 2189
            ATC code: C10AX13
            Product: D10557<JP/US>
EFFICACY    Antihyperlipidemic, Anti-PCSK9 antibody
  DISEASE   Primary hyperlipidemia [DS:H01635]
            Homozygous familial hypercholesterolemia [DS:H00155]
            Heterozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Monoclonal antibody
TARGET      PCSK9 [HSA:255738] [KO:K13050]
DBLINKS     CAS: 1256937-27-5 1420806-15-0
            PubChem: 254741519
///
ENTRY       D10558                      Drug
NAME        Umifenovir (INN)
FORMULA     C22H25BrN2O3S
EXACT_MASS  476.0769
MOL_WEIGHT  477.4145
REMARK      ATC code: J05AX13
EFFICACY    Antiviral
DBLINKS     CAS: 131707-25-0
            PubChem: 254741520
            PDB-CCD: 75U
ATOM        29
            1   C8y C    16.6600  -19.0400
            2   C8y C    16.6600  -17.6400
            3   C8y C    15.4700  -16.9400
            4   C8y C    14.2100  -17.6400
            5   C8y C    14.2100  -19.0400
            6   C8x C    15.4700  -19.7400
            7   X   Br   17.8500  -19.7400
            8   O1a O    17.8500  -16.9400
            9   C1b C    15.4700  -15.5400
            10  N1c N    16.6600  -14.8400
            11  C1a C    17.8500  -15.5400
            12  C1a C    16.6600  -13.4400
            13  C8y C    12.8800  -17.2200
            14  C8y C    12.1100  -18.3400
            15  N4y N    12.8800  -19.4600
            16  C1a C    12.4600  -20.7900
            17  C7a C    12.4600  -15.8900
            18  C1b C    10.7100  -18.3400
            19  S2a S    10.0100  -17.1500
            20  C8y C     8.6100  -17.1500
            21  C8x C     7.9100  -15.9600
            22  C8x C     6.5100  -15.9600
            23  C8x C     5.8100  -17.1500
            24  C8x C     6.5100  -18.3400
            25  C8x C     7.9100  -18.3400
            26  O7a O    11.0600  -15.8900
            27  O6a O    13.3000  -14.7700
            28  C1b C    10.3600  -14.7000
            29  C1a C     8.9600  -14.7000
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13    4  13 1
            14   13  14 2
            15   14  15 1
            16    5  15 1
            17   15  16 1
            18   13  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   17  26 1
            29   17  27 2
            30   26  28 1
            31   28  29 1
///
ENTRY       D10559                      Drug
NAME        Dinutuximab (USAN);
            Dinutuximab (genetical recombination) (JAN);
            Unituxin (TN)
SEQUENCE    (Heavy chain)
            EVQLLQSGPE LEKPGASVMI SCKASGSSFT GYNMNWVRQN IGKSLEWIGA IDPYYGGTSY
            NQKFKGRATL TVDKSSSTAY MHLKSLTSED SAVYYCVSGM EYWGQGTSVT VSSASTKGPS
            VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEL LGGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS REEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS
            CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRSSQSLV HRNGNTYLHW YLQKPGQSPK LLIHKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFCSQSTHVP PLTFGAGTKL ELKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H140-H196, H216-L220, H222-H'222, H225-H'225, H257-H317, H363-H421, H'22-H'96, H'140-H'196, H'216-L'220, H'257-H'317, H'363-H'421, L23-L93, L140-L200, L'23-L'93, L'140-L'200)
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            ATC code: L01FX06
            Product: D10559<JP/US>
EFFICACY    Antineoplastic, Immunomodulator, Anti-GD2 antibody
  DISEASE   Neuroblastoma [DS:H02301]
COMMENT     Monoclonal antibody
TARGET      GD2 [GL:G00114]
INTERACTION  
DBLINKS     CAS: 1363687-32-4
            PubChem: 254741521
///
ENTRY       D10560                      Drug
NAME        Idelalisib (JAN/USAN/INN);
            Zydelig (TN)
FORMULA     C22H18FN7O
EXACT_MASS  415.1557
MOL_WEIGHT  415.423
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
             DG02924  UGT substrate
              DG03182  UGT1A4 substrate
REMARK      ATC code: L01EM01
            Product: D10560<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
  DISEASE   Chronic lymphocytic leukemia [DS:H00005]
TARGET      PIK3CD [HSA:5293] [KO:K00922]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; UGT1A4 [HSA:54657]
INTERACTION  
DBLINKS     CAS: 870281-82-6
            PubChem: 254741522
            PDB-CCD: 40L
ATOM        31
            1   N5x N    21.2100  -20.2300
            2   C8x C    21.2100  -21.6300
            3   N5x N    22.4000  -22.3300
            4   C8y C    23.5900  -21.6300
            5   C8y C    23.5900  -20.2300
            6   C8y C    22.4000  -19.5300
            7   N5x N    24.9200  -22.0500
            8   C8x C    25.7600  -20.9300
            9   N4x N    24.9200  -19.7400
            10  N1b N    22.4000  -18.1300
            11  C1c C    21.2100  -17.4300
            12  C1b C    19.9500  -18.0600
            13  C8y C    21.2100  -16.0300
            14  N5x N    22.4000  -15.3300
            15  C8y C    22.4000  -13.9300
            16  C8y C    21.2100  -13.2300
            17  C8y C    19.9500  -13.9300
            18  N4y N    19.9500  -15.3300
            19  C8y C    18.7600  -16.0300
            20  C8x C    17.5000  -15.3300
            21  C8x C    16.3100  -16.0300
            22  C8x C    16.3100  -17.4300
            23  C8x C    17.5000  -18.1300
            24  C8x C    18.7600  -17.4300
            25  C8x C    23.5900  -13.2300
            26  C8x C    23.5900  -11.8300
            27  C8x C    22.4000  -11.1300
            28  C8y C    21.2100  -11.8300
            29  O5x O    18.7600  -13.2300
            30  X   F    19.9500  -11.1300
            31  C1a C    19.9500  -19.4600
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   11  10 1 #Up
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   15  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   16  28 2
            33   17  29 2
            34   28  30 1
            35   12  31 1
///
ENTRY       D10561                      Drug
NAME        Fabomotizole (INN)
FORMULA     C15H21N3O2S
EXACT_MASS  307.1354
MOL_WEIGHT  307.4111
REMARK      ATC code: N05BX04
EFFICACY    Antianxiety
INTERACTION  
DBLINKS     CAS: 173352-21-1
            PubChem: 254741523
ATOM        21
            1   C8x C     9.5900  -16.3100
            2   C8y C     9.5900  -14.9100
            3   C8x C    10.7800  -14.2100
            4   C8y C    12.0400  -14.9100
            5   C8y C    12.0400  -16.3100
            6   C8x C    10.7800  -17.0100
            7   N4x N    13.3700  -14.4900
            8   C8y C    14.1400  -15.6100
            9   N5x N    13.3700  -16.7300
            10  S2a S    15.5400  -15.6100
            11  O2a O     8.4000  -14.2100
            12  C1b C     7.2100  -14.9100
            13  C1a C     6.0200  -14.2100
            14  C1b C    16.2351  -14.3947
            15  C1b C    17.6397  -14.3889
            16  N1y N    18.3214  -13.1970
            17  C1x C    19.7395  -13.2609
            18  C1x C    20.4342  -11.9755
            19  O2x O    19.7290  -10.7661
            20  C1x C    18.3110  -10.7722
            21  C1x C    17.6162  -11.9876
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
///
ENTRY       D10562                      Drug
NAME        Macimorelin acetate (USAN);
            Macrilen (TN)
FORMULA     C26H30N6O3. C2H4O2
EXACT_MASS  534.2591
MOL_WEIGHT  534.6068
REMARK      ATC code: V04CD06
            Chemical structure group: DG01879
            Product (DG01879): D10562<US>
EFFICACY    Diagnostic (adult growth hormone deficiency (AGHD)), Growth hormone secretagogue receptor (GHSR) /ghrelin receptor agonist
COMMENT     For the diagnosis of adult growth hormone deficiency [DS:H00254]
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 945212-59-9
            PubChem: 254741524
ATOM        39
            1   C1b C    26.9856  -17.4751
            2   C1c C    28.1846  -16.7698
            3   C8y C    25.7865  -16.7698
            4   N1b N    29.3837  -17.4751
            5   C5a C    30.5828  -16.7698
            6   C1c C    31.7818  -17.4751
            7   O5a O    30.5828  -15.3590
            8   N1b N    28.1846  -15.3590
            9   C8y C    24.4464  -17.1930
            10  C8y C    23.6000  -16.0644
            11  N4x N    24.4464  -14.9358
            12  C8x C    25.7865  -15.3590
            13  C8x C    23.8821  -18.4626
            14  C8x C    22.4715  -18.6037
            15  C8x C    21.6251  -17.4751
            16  C8x C    22.2599  -16.2054
            17  C4a C    26.9856  -14.6537
            18  O4a O    26.9856  -13.2430
            19  C1b C    32.9810  -16.7698
            20  C8y C    34.1801  -17.4751
            21  C8y C    35.5202  -17.0519
            22  C8y C    36.2961  -18.2510
            23  N4x N    35.4497  -19.3089
            24  C8x C    34.1801  -18.8857
            25  C8x C    36.1550  -15.7822
            26  C8x C    37.5657  -15.7117
            27  C8x C    38.3415  -16.8403
            28  C8x C    37.7067  -18.1099
            29  N1b N    31.7818  -18.8857
            30  C5a C    30.5828  -19.5910
            31  O5a O    29.3837  -18.8857
            32  C1d C    30.5828  -21.0017
            33  C1a C    29.1721  -21.0017
            34  C1a C    31.9934  -21.0017
            35  N1a N    30.5828  -22.4125
            36  C6a C    37.9400  -21.9100
            37  C1a C    39.1524  -22.6100
            38  O6a O    36.7276  -22.6100
            39  O6a O    37.9400  -20.5100
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 1 #Down
            8     3   9 1
            9     9  10 1
            10   11  12 1
            11    3  12 2
            12   11  10 1
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18    8  17 1
            19   17  18 2
            20    6  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 2
            27   21  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   22  28 2
            32    6  29 1 #Up
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   36  37 1
            40   36  38 1
            41   36  39 2
///
ENTRY       D10563                      Drug
NAME        Macimorelin (USAN)
FORMULA     C26H30N6O3
EXACT_MASS  474.2379
MOL_WEIGHT  474.5548
REMARK      ATC code: V04CD06
            Chemical structure group: DG01879
            Product (DG01879): D10562<US>
EFFICACY    Diagnostic (adult growth hormone deficiency (AGHD)), Growth hormone secretagogue receptor (GHSR) /ghrelin receptor agonist
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 381231-18-1
            PubChem: 254741525
ATOM        35
            1   C1b C    18.0600  -16.4500
            2   C1c C    19.2500  -15.7500
            3   C8y C    16.8000  -15.7500
            4   N1b N    20.4400  -16.4500
            5   C5a C    21.6300  -15.7500
            6   C1c C    22.8200  -16.4500
            7   O5a O    21.6300  -14.2800
            8   N1b N    19.2500  -14.2800
            9   C8y C    15.4700  -16.1700
            10  C8y C    14.6300  -14.9800
            11  N4x N    15.4700  -13.8600
            12  C8x C    16.8000  -14.2800
            13  C8x C    14.9100  -17.4300
            14  C8x C    13.5100  -17.5700
            15  C8x C    12.6700  -16.4500
            16  C8x C    13.3000  -15.1900
            17  C4a C    18.0600  -13.5800
            18  O4a O    18.0600  -12.1800
            19  C1b C    24.0100  -15.7500
            20  C8y C    25.2000  -16.4500
            21  C8y C    26.5300  -16.0300
            22  C8y C    27.3700  -17.2200
            23  N4x N    26.4600  -18.2700
            24  C8x C    25.2000  -17.8500
            25  C8x C    27.1600  -14.7000
            26  C8x C    28.6300  -14.6300
            27  C8x C    29.4000  -15.8200
            28  C8x C    28.7700  -17.0800
            29  N1b N    22.8200  -17.8500
            30  C5a C    21.6300  -18.5500
            31  O5a O    20.4400  -17.8500
            32  C1d C    21.6300  -19.9500
            33  C1a C    20.2300  -19.9500
            34  C1a C    23.0300  -19.9500
            35  N1a N    21.6300  -21.3500
BOND        38
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 1 #Down
            8     3   9 1
            9     9  10 1
            10   11  12 1
            11    3  12 2
            12   11  10 1
            13    9  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18    8  17 1
            19   17  18 2
            20    6  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 2
            27   21  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   22  28 2
            32    6  29 1 #Up
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       D10564                      Drug
NAME        Amenamevir (JAN/INN);
            Amenalief (TN)
FORMULA     C24H26N4O5S
EXACT_MASS  482.1624
MOL_WEIGHT  482.552
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      Therapeutic category: 6250
            ATC code: J05AX26
            Product: D10564<JP>
EFFICACY    Antiviral, Helicase-primase inhibitor
TARGET      Herpesvirus helicase-primase complex [KO:K25235 K25236 K25237]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
DBLINKS     CAS: 841301-32-4
            PubChem: 254741526
ATOM        34
            1   C8x C    11.9700   -6.3700
            2   C8y C    11.9700   -7.7700
            3   C8x C    13.1824   -8.4700
            4   C8x C    14.3949   -7.7700
            5   C8y C    14.3949   -6.3700
            6   C8x C    13.1824   -5.6700
            7   C8y C    10.7576   -8.4700
            8   N5x N     9.6185   -7.6884
            9   O2x O     8.5269   -8.5318
            10  C8x C     8.9916   -9.8306
            11  N5x N    10.3705   -9.7900
            12  N1b N    15.6260   -5.6590
            13  C5a C    16.8312   -6.3547
            14  C1b C    18.0135   -5.6719
            15  N1c N    19.2075   -6.3612
            16  O5a O    16.8316   -7.7696
            17  C5a C    20.3954   -5.6752
            18  C1y C    21.5865   -6.3629
            19  O5a O    20.3955   -4.2702
            20  C8y C    19.2077   -8.6797
            21  C8y C    17.9747   -9.3921
            22  C8x C    17.9751  -10.7921
            23  C8x C    19.1878  -11.4918
            24  C8x C    20.4208  -10.7793
            25  C8y C    20.4204   -9.3793
            26  C1x C    21.5866   -7.7697
            27  C1x C    22.7991   -8.4697
            28  S2x S    24.0115   -7.7696
            29  C1x C    24.0114   -6.3627
            30  C1x C    22.7989   -5.6628
            31  O3c O    25.2239   -7.0696
            32  O3c O    24.0115   -9.1696
            33  C1a C    16.7684   -8.6961
            34  C1a C    21.6469   -8.6705
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 2
            18   15  17 1
            19   17  18 1
            20   17  19 2
            21   15  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   18  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   18  30 1
            34   28  31 2
            35   28  32 2
            36   21  33 1
            37   25  34 1
///
ENTRY       D10565                      Drug
NAME        Pefcalcitol (JAN/USAN/INN)
FORMULA     C26H34F5NO4
EXACT_MASS  519.2408
MOL_WEIGHT  519.5445
EFFICACY    Antipsoriatic, Vitamin D receptor agonist
COMMENT     Treatment of plaque psoriasis
TARGET      NR1I1 (VDR) [HSA:7421] [KO:K08539]
DBLINKS     CAS: 381212-03-9
            PubChem: 254741527
ATOM        36
            1   C1x C    17.2900  -15.1900
            2   C1x C    17.2900  -16.6600
            3   C2y C    18.5500  -17.3600
            4   C1y C    19.7400  -16.6600
            5   C1z C    19.7400  -15.1900
            6   C1x C    18.5500  -14.4900
            7   C1x C    21.0700  -17.0800
            8   C2x C    21.9100  -15.8900
            9   C2y C    21.0700  -14.7700
            10  C1a C    19.7400  -13.7900
            11  C2b C    18.5500  -18.7600
            12  C2b C    17.2900  -19.4600
            13  C2y C    17.2900  -20.8600
            14  C1x C    16.1000  -21.5600
            15  C1y C    16.1000  -22.9600
            16  C1x C    17.2900  -23.6600
            17  C1y C    18.4800  -22.9600
            18  C2y C    18.4800  -21.5600
            19  C2a C    19.7400  -20.8600
            20  O1a O    19.7400  -23.6600
            21  O1a O    14.9100  -23.6600
            22  C1c C    21.4900  -13.4400
            23  O2a O    22.8900  -13.4400
            24  C1b C    23.5900  -12.2500
            25  C1a C    20.7200  -12.3200
            26  C5a C    25.0600  -12.2500
            27  N1b N    25.6900  -11.0600
            28  C1b C    27.0900  -11.0600
            29  O5a O    25.7821  -13.4494
            30  C1d C    27.7900   -9.8476
            31  C1d C    29.1898   -9.8476
            32  X   F    27.0996   -8.6521
            33  X   F    28.4803   -8.6520
            34  X   F    29.8803   -8.6520
            35  X   F    29.8996  -11.0768
            36  X   F    30.5898   -9.8476
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   17  20 1 #Up
            23   15  21 1 #Down
            24    9  22 1
            25   22  23 1
            26   23  24 1
            27   22  25 1 #Down
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
            36   31  34 1
            37   31  35 1
            38   31  36 1
///
ENTRY       D10566                      Drug
NAME        Pasireotide pamoate (JAN);
            Signifor lar (TN)
FORMULA     C58H66N10O9. C23H16O6
EXACT_MASS  1434.5961
MOL_WEIGHT  1435.5758
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      Therapeutic category: 2499
            ATC code: H01CB05
            Chemical structure group: DG00503
            Product (DG00503): D10497<US> D10566<JP/US>
EFFICACY    Antisecretory, Somatostatin receptor agonist
  DISEASE   Acromegaly [DS:H01483]
            Cushing’s disease [DS:H01431]
TARGET      SSTR1 [HSA:6751] [KO:K04217]
            SSTR2 [HSA:6752] [KO:K04218]
            SSTR3 [HSA:6753] [KO:K04219]
            SSTR5 [HSA:6755] [KO:K04221]
INTERACTION  
DBLINKS     PubChem: 254741528
ATOM        106
            1   C1y C    20.5800  -18.7600
            2   C1b C    21.7700  -19.4600
            3   N1x N    19.3900  -19.4600
            4   C5x C    20.5800  -17.3600
            5   C1b C    22.9600  -18.7600
            6   C1b C    24.1500  -19.4600
            7   C1b C    25.3400  -18.7600
            8   N1a N    26.5300  -19.4600
            9   N1x N    21.7700  -16.6600
            10  O5x O    19.3900  -16.6600
            11  C5x C    18.2000  -18.7600
            12  C1y C    17.0100  -19.4600
            13  O5x O    18.2000  -17.3600
            14  N1x N    15.8200  -18.7600
            15  C1b C    17.0100  -20.8600
            16  C8y C    18.2000  -21.5600
            17  C8y C    18.6200  -22.8900
            18  C8y C    20.0200  -22.8900
            19  N4x N    20.4400  -21.5600
            20  C8x C    19.3200  -20.7200
            21  C8x C    17.9200  -24.0800
            22  C8x C    18.6200  -25.3400
            23  C8x C    20.0200  -25.3400
            24  C8x C    20.7200  -24.0800
            25  C1y C    21.7700  -15.2600
            26  C1b C    22.9600  -14.5600
            27  C5x C    20.5800  -14.5600
            28  O5x O    19.3900  -15.2600
            29  N1x N    20.5800  -13.1600
            30  C8y C    24.1500  -15.2600
            31  C8x C    24.1500  -16.6600
            32  C8x C    25.4100  -17.3600
            33  C8y C    26.6000  -16.6600
            34  C8x C    26.6000  -15.2600
            35  C8x C    25.4100  -14.5600
            36  O2a O    27.7900  -17.3600
            37  C1b C    29.0500  -16.6600
            38  C8y C    30.2400  -17.3600
            39  C8x C    30.2400  -18.7600
            40  C8x C    31.5000  -19.4600
            41  C8x C    32.6900  -18.7600
            42  C8x C    32.6900  -17.3600
            43  C8x C    31.5000  -16.6600
            44  C1y C    19.3900  -12.4600
            45  C5x C    18.2000  -13.1600
            46  C1b C    19.3900  -10.9900
            47  C8y C    20.5800  -10.2900
            48  C8x C    21.7700  -10.9900
            49  C8x C    23.0300  -10.2900
            50  C8x C    23.0300   -8.8900
            51  C8x C    21.8400   -8.1900
            52  C8x C    20.5800   -8.8900
            53  N1y N    17.0100  -12.4600
            54  O5x O    18.2000  -14.5600
            55  C5x C    15.8200  -17.3600
            56  O5x O    17.0100  -16.6600
            57  C1y C    14.6300  -16.6600
            58  C8y C    13.4400  -17.3600
            59  N1x N    14.6300  -15.2600
            60  C8x C    12.2500  -16.6600
            61  C8x C    10.9200  -17.3600
            62  C8x C    10.9200  -18.7600
            63  C8x C    12.1800  -19.4600
            64  C8x C    13.4400  -18.7600
            65  C5x C    15.8200  -14.5600
            66  O5x O    17.0100  -15.2600
            67  C1y C    15.8200  -13.1600
            68  C1x C    16.8700  -11.1300
            69  C1x C    14.8400  -12.1100
            70  C1y C    15.4700  -10.8500
            71  O7a O    14.8400   -9.5900
            72  C7a C    13.5100   -9.6600
            73  O6a O    12.7400   -8.4000
            74  N1b N    12.8100  -10.8500
            75  C1b C    11.4100  -10.8500
            76  C1b C    10.7800  -12.1100
            77  N1a N     9.3100  -12.1100
            78  C8y C    42.4200  -14.3500
            79  C8y C    42.4200  -15.7500
            80  C8y C    43.6100  -16.4500
            81  C8y C    44.8700  -15.7500
            82  C8x C    44.8700  -14.3500
            83  C8y C    43.6100  -13.6500
            84  C8x C    43.6100  -17.8500
            85  C8x C    44.8700  -18.5500
            86  C8x C    46.0600  -17.8500
            87  C8x C    46.0600  -16.4500
            88  O1a O    41.2300  -13.6500
            89  C6a C    43.6100  -12.2500
            90  O6a O    42.3500  -11.5500
            91  O6a O    44.8000  -11.5500
            92  C1b C    40.7400  -16.9400
            93  C8y C    39.0600  -14.3500
            94  C8y C    39.0600  -15.7500
            95  C8y C    37.8700  -16.4500
            96  C8y C    36.6100  -15.7500
            97  C8x C    36.6100  -14.3500
            98  C8y C    37.8700  -13.6500
            99  C8x C    37.8700  -17.8500
            100 C8x C    36.6100  -18.5500
            101 C8x C    35.4200  -17.8500
            102 C8x C    35.4200  -16.4500
            103 O1a O    40.2500  -13.6500
            104 C6a C    37.8700  -12.2500
            105 O6a O    39.1300  -11.5500
            106 O6a O    36.6800  -11.5500
BOND        116
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     4   9 1
            9     4  10 2
            10    3  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   16  20 2
            21   17  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   18  24 2
            26    9  25 1
            27   25  26 1
            28   25  27 1
            29   27  28 2
            30   27  29 1
            31   26  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 2
            37   30  35 1
            38   33  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   29  44 1
            48   44  45 1
            49   44  46 1
            50   46  47 1
            51   47  48 2
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   51  52 2
            56   47  52 1
            57   45  53 1
            58   45  54 2
            59   14  55 1
            60   55  56 2
            61   55  57 1
            62   57  58 1
            63   57  59 1
            64   58  60 2
            65   60  61 1
            66   61  62 2
            67   62  63 1
            68   63  64 2
            69   58  64 1
            70   59  65 1
            71   65  66 2
            72   65  67 1
            73   53  67 1
            74   53  68 1
            75   67  69 1
            76   69  70 1
            77   68  70 1
            78   70  71 1 #Up
            79   71  72 1
            80   72  73 2
            81   72  74 1
            82   74  75 1
            83   75  76 1
            84   76  77 1
            85   78  79 2
            86   79  80 1
            87   80  81 2
            88   81  82 1
            89   82  83 2
            90   78  83 1
            91   80  84 1
            92   84  85 2
            93   85  86 1
            94   86  87 2
            95   81  87 1
            96   78  88 1
            97   83  89 1
            98   89  90 2
            99   89  91 1
            100  79  92 1
            101  93  94 2
            102  94  95 1
            103  95  96 2
            104  96  97 1
            105  97  98 2
            106  93  98 1
            107  95  99 1
            108  99 100 2
            109 100 101 1
            110 101 102 2
            111  96 102 1
            112  93 103 1
            113  98 104 1
            114 104 105 2
            115 104 106 1
            116  94  92 1
///
ENTRY       D10567                      Drug
NAME        Fasiglifam hydrate (JAN);
            Fasiglifam hemihydrate
FORMULA     (C29H32O7S)2. H2O
EXACT_MASS  1066.3843
MOL_WEIGHT  1067.2656
REMARK      Chemical structure group: DG01681
EFFICACY    Antidiabetic, Hypoglycemic, Free fatty acid receptor 1 (GPR40) agonist
TARGET      FFAR1 [HSA:2864] [KO:K04325]
DBLINKS     CAS: 1374598-80-7
            PubChem: 254741529
ATOM        75
            1   S4a S    10.1500  -15.4000
            2   C1b C    11.4100  -16.1000
            3   C1a C     8.9600  -16.1000
            4   C1b C    12.6000  -15.4700
            5   C1b C    13.7900  -16.1000
            6   O2a O    14.9800  -15.4700
            7   C8y C    16.1700  -16.1000
            8   C8x C    16.1700  -17.5700
            9   C8y C    17.3600  -18.2700
            10  C8y C    18.6200  -17.5700
            11  C8y C    18.6200  -16.1000
            12  C8x C    17.3600  -15.4000
            13  C8y C    19.8100  -18.2700
            14  C1a C    19.8100  -15.4000
            15  C1a C    17.3600  -19.6700
            16  C8x C    19.8100  -19.6700
            17  C8x C    21.0700  -20.3700
            18  C8x C    22.2600  -19.6700
            19  C8y C    22.2600  -18.2700
            20  C8x C    21.0700  -17.5700
            21  C1b C    23.5200  -17.5700
            22  O2a O    24.7100  -18.2000
            23  C8y C    25.9000  -17.5700
            24  C8x C    27.0900  -18.2700
            25  C8x C    28.2800  -17.5000
            26  C8y C    28.2800  -16.1000
            27  C8y C    27.0900  -15.4000
            28  C8x C    25.9000  -16.1700
            29  C1y C    29.3300  -15.1900
            30  C1x C    28.7700  -13.9300
            31  O2x O    27.3700  -14.0700
            32  C1b C    30.6600  -15.4700
            33  C6a C    31.6400  -14.4200
            34  O6a O    33.0400  -14.7000
            35  O6a O    31.2200  -13.0900
            36  O3c O     9.4500  -14.2100
            37  O3c O    10.8500  -14.2100
            38  O0  O    38.2200  -16.5900
            39  S4a S    10.1500  -15.4000
            40  C1b C    11.4100  -16.1000
            41  C1b C    12.6000  -15.4700
            42  C1b C    13.7900  -16.1000
            43  O2a O    14.9800  -15.4700
            44  C8y C    16.1700  -16.1000
            45  C8x C    16.1700  -17.5700
            46  C8y C    17.3600  -18.2700
            47  C8y C    18.6200  -17.5700
            48  C8y C    18.6200  -16.1000
            49  C8x C    17.3600  -15.4000
            50  C1a C    19.8100  -15.4000
            51  C8y C    19.8100  -18.2700
            52  C8x C    19.8100  -19.6700
            53  C8x C    21.0700  -20.3700
            54  C8x C    22.2600  -19.6700
            55  C8y C    22.2600  -18.2700
            56  C8x C    21.0700  -17.5700
            57  C1b C    23.5200  -17.5700
            58  O2a O    24.7100  -18.2000
            59  C8y C    25.9000  -17.5700
            60  C8x C    27.0900  -18.2700
            61  C8x C    28.2800  -17.5000
            62  C8y C    28.2800  -16.1000
            63  C8y C    27.0900  -15.4000
            64  C8x C    25.9000  -16.1700
            65  O2x O    27.3700  -14.0700
            66  C1x C    28.7700  -13.9300
            67  C1y C    29.3300  -15.1900
            68  C1b C    30.6600  -15.4700
            69  C6a C    31.6400  -14.4200
            70  O6a O    33.0400  -14.7000
            71  O6a O    31.2200  -13.0900
            72  C1a C    17.3600  -19.6700
            73  C1a C     8.9600  -16.1000
            74  O3c O     9.4500  -14.2100
            75  O3c O    10.8500  -14.2100
BOND        80
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   11  14 1
            15    9  15 1
            16   13  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   13  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   27  31 1
            35   29  32 1 #Up
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39    1  36 2
            40    1  37 2
            41   39  40 1
            42   39  73 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  51 1
            54   48  50 1
            55   46  72 1
            56   51  52 2
            57   52  53 1
            58   53  54 2
            59   54  55 1
            60   55  56 2
            61   51  56 1
            62   55  57 1
            63   57  58 1
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   62  63 1
            69   63  64 2
            70   59  64 1
            71   62  67 1
            72   67  66 1
            73   66  65 1
            74   63  65 1
            75   67  68 1 #Up
            76   68  69 1
            77   69  70 1
            78   69  71 2
            79   39  74 2
            80   39  75 2
BRACKET     1     6.9300  -21.1400    6.9300  -11.3400
            1    34.4400  -11.3400   34.4400  -21.1400
            1  2
  ORIGINAL  1    1   2   4   5   6   7   8   9  10  11  12  14  13  16  17  18
            1   19  20  21  22  23  24  25  26  27  28  31  30  29  32  33  34
            1   35  15   3  36  37
  REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
            1   55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70
            1   71  72  73  74  75
///
ENTRY       D10568                      Drug
NAME        Pitavastatin calcium hydrate (JP18)
FORMULA     (C25H23FNO4)2. 5H2O. Ca
EXACT_MASS  970.3376
MOL_WEIGHT  971.06
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2189
            ATC code: C10AA08
            Chemical structure group: DG01838
            Product (DG01838): D01862<JP/US> D10568<JP> D11092<US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 254741530
ATOM        68
            1   C8x C     6.9300  -11.5500
            2   C8x C     6.9300  -12.9500
            3   C8x C     8.1200  -13.6500
            4   C8y C     9.3800  -12.9500
            5   C8y C     9.3800  -11.5500
            6   C8x C     8.1200  -10.8500
            7   N5x N    10.5700  -13.6500
            8   C8y C    11.7600  -12.9500
            9   C8y C    11.7600  -11.5500
            10  C8y C    10.5700  -10.8500
            11  C8y C    10.5700   -9.4500
            12  C8x C    11.7600   -8.7500
            13  C8x C    11.7600   -7.3500
            14  C8y C    10.5700   -6.6500
            15  C8x C     9.3800   -7.3500
            16  C8x C     9.3800   -8.7500
            17  C2b C    12.9500  -10.8500
            18  C2b C    14.1400  -11.5500
            19  X   F    10.5700   -5.2500
            20  C1y C    12.9500  -13.6500
            21  C1c C    15.3300  -10.8500
            22  C1b C    16.5200  -11.5500
            23  C1c C    17.7100  -10.8500
            24  C1b C    18.9000  -11.5500
            25  O1a O    15.3300   -9.4500
            26  O1a O    17.7100   -9.4500
            27  C6a C    20.0900  -10.8500
            28  O6a O    21.2800  -11.5500 #-
            29  O6a O    20.0900   -9.4500
            30  C1x C    14.3500  -13.6500
            31  C1x C    13.6500  -14.8400
            32  Z   Ca   24.9200  -11.6200 #+
            33  O0  O    30.3100  -11.6900
            34  C8x C     6.9300  -11.5500
            35  C8x C     6.9300  -12.9500
            36  C8x C     8.1200  -13.6500
            37  C8y C     9.3800  -12.9500
            38  C8y C     9.3800  -11.5500
            39  C8x C     8.1200  -10.8500
            40  C8y C    10.5700  -10.8500
            41  C8y C    11.7600  -11.5500
            42  C8y C    11.7600  -12.9500
            43  N5x N    10.5700  -13.6500
            44  C1y C    12.9500  -13.6500
            45  C1x C    13.6500  -14.8400
            46  C1x C    14.3500  -13.6500
            47  C2b C    12.9500  -10.8500
            48  C2b C    14.1400  -11.5500
            49  C1c C    15.3300  -10.8500
            50  C1b C    16.5200  -11.5500
            51  C1c C    17.7100  -10.8500
            52  C1b C    18.9000  -11.5500
            53  C6a C    20.0900  -10.8500
            54  O6a O    21.2800  -11.5500 #-
            55  O6a O    20.0900   -9.4500
            56  O1a O    17.7100   -9.4500
            57  O1a O    15.3300   -9.4500
            58  C8y C    10.5700   -9.4500
            59  C8x C    11.7600   -8.7500
            60  C8x C    11.7600   -7.3500
            61  C8y C    10.5700   -6.6500
            62  C8x C     9.3800   -7.3500
            63  C8x C     9.3800   -8.7500
            64  X   F    10.5700   -5.2500
            65  O0  O    30.3100  -11.6900
            66  O0  O    30.3100  -11.6900
            67  O0  O    30.3100  -11.6900
            68  O0  O    30.3100  -11.6900
BOND        68
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    9  17 1
            20   17  18 2
            21   14  19 1
            22    8  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   21  25 1 #Up
            28   23  26 1 #Up
            29   24  27 1
            30   27  28 1
            31   27  29 2
            32   31  30 1
            33   31  20 1
            34   20  30 1
            35   34  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   34  39 1
            41   37  43 1
            42   43  42 2
            43   42  41 1
            44   41  40 2
            45   38  40 1
            46   40  58 1
            47   58  59 2
            48   59  60 1
            49   60  61 2
            50   61  62 1
            51   62  63 2
            52   58  63 1
            53   41  47 1
            54   47  48 2
            55   61  64 1
            56   42  44 1
            57   48  49 1
            58   49  50 1
            59   50  51 1
            60   51  52 1
            61   49  57 1 #Up
            62   51  56 1 #Up
            63   52  53 1
            64   53  54 1
            65   53  55 2
            66   45  46 1
            67   45  44 1
            68   44  46 1
BRACKET     1     5.9500  -15.1900    5.9500   -4.1300
            1    22.4700   -4.1300   22.4700  -15.1900
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  20  31  30  17  18  21
            1   22  23  24  27  28  29  26  25  11  12  13  14  15  16  19
  REPEAT    1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            2    28.0000  -12.5300   28.0000  -10.7800
            2    30.9400  -10.7800   30.9400  -12.5300
            2  5
  ORIGINAL  2   33
  REPEAT    2   65  66  67  68
///
ENTRY       D10569            Mixture   Drug
NAME        Tafluprost and timolol maleate;
            Tapcom (TN)
COMPONENT   Tafluprost [DR:D06274], Timolol maleate [DR:D00603]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03031  Combination of prostaglandin derivative and beta blocker
REMARK      Therapeutic category: 1319
            ATC code: S01ED51
            Product: D10569<JP>
EFFICACY    Antiglaucoma
INTERACTION  
DBLINKS     PubChem: 254741531
///
ENTRY       D10570            Mixture   Drug
NAME        Insulin degludec (genetical recombination) and insulin aspart (genetical recombination);
            Ryzodeg (TN)
COMPONENT   Insulin degludec (genetical recombination) [DR:D09727], Insulin aspart (genetical recombination) [DR:D04475]
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
REMARK      Therapeutic category: 2492
            ATC code: A10AD06
            Product: D10570<JP>
EFFICACY    Antidiabetic, Insulin receptor agonist
INTERACTION  
DBLINKS     PubChem: 254741532
///
ENTRY       D10571            Mixture   Drug
NAME        Rilpivirine hydrochloride, tenofovir disoproxil fumarate and emtricitabine;
            Complera (TN);
            Eviplera (TN)
COMPONENT   Rilpivirine hydrochloride [DR:D09958], Tenofovir disoproxil fumarate [DR:D01982], Emtricitabine [DR:D01199]
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: J05AR08
            Product: D10571<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Rilpivirine is primarily metabolized by CYP3A.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     PubChem: 254741533
///
ENTRY       D10572            Mixture   Drug
NAME        Fosnetupitant and palonosetron hydrochloride;
            Netupitant and palonosetron hydrochloride;
            Akynzeo (TN)
COMPONENT   (Netupitant [DR:D05152] | Fosnetupitant [DR:D11065]), (Palonocetron hydrochloride [DR:D05343] | Palonosetron [DR:D07175])
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A04AA55
            Product: D10572<US>
EFFICACY    Anti-emetic
COMMENT     Netupitant is metabolized by CYP3A4 with some contribution from CYP2C9 and CYP2D6.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 254741534
            ChEBI: 85154
///
ENTRY       D10573            Mixture   Drug
NAME        Sodium hyaluronate crosslinked polymer (JAN);
            Synvisc (TN)
COMPONENT   Sodium hyaluronate crosslinked polymer [DR:D09734], Sodium hyaluronate crosslinked polymer crosslinked with vinylsulfone [DR:D09735]
REMARK      Therapeutic category: 3999
            Product: D10573<JP>
EFFICACY    Joint function improving agent, Pain relief
DBLINKS     PubChem: 254741535
///
ENTRY       D10574                      Drug
NAME        Pembrolizumab (USAN);
            Pembrolizumab (genetical recombination) (JAN);
            Keytruda (TN)
FORMULA     C6504H10004N1716O2036S46
EXACT_MASS  146195.918
MOL_WEIGHT  146286.2902
SEQUENCE    (Heavy chain)
            QVQLVQSGVE VKKPGASVKV SCKASGYTFT NYYMYWVRQA PGQGLEWMGG INPSNGGTNF
            NEKFKNRVTL TTDSSTTTAY MELKSLQFDD TAVYYCARRD YRFDMGFDYW GQGTTVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPPCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASKGVS TSGYSYLHWY QQKPGQAPRL LIYLASYLES
            GVPARFSGSG SGTDFTLTIS SLEPEDFAVY YCQHSRDLPL TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H134-L218, H147-H203, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'134-L'218, H'147-H'203, H'261-H'321, H'367-H'425, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FF02
            Product: D10574<JP/US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
  DISEASE   Melanoma [DS:H00038]
            Non-small cell lung cancer (PD-L1 expressed) [DS:H00014]
            Small cell lung cancer [DS:H00013]
            Head and neck squamous cell carcinoma (PD-L1 expressed) [DS:H02420]
            Head and neck squamous cell carcinoma [DS:H02420]
            Hodgkin lymphoma [DS:H00007]
            Urothelial carcinoma (PD-L1 expressed) [DS:H00022]
            Urothelial carcinoma [DS:H00022]
            Solid tumor (MSI-H) [DS:H02421]
            Colorectal cancer (MSI-H) [DS:H00020]
            Gastric cancer (PD-L1 expressed) [DS:H00018]
            Gastric cancer [DS:H00018]
            Esophageal cancer (PD-L1 expressed) [DS:H00017]
            Cervical cancer (PD-L1 expressed) [DS:H00030]
            Hepatocellular carcinoma [DS:H00048]
            Merkel cell carcinoma [DS:H01555]
            Renal cell carcinoma [DS:H00021]
            Endometrial carcinoma (MSI-H or dMMR) [DS:H00026]
            Breast cancer (triple-negative, PD-L1 expressed) [DS:H00031]
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
INTERACTION  
DBLINKS     CAS: 1374853-91-4
            PubChem: 254741536
///
ENTRY       D10575                      Drug
NAME        Finafloxacin (INN);
            Xtoro (TN)
FORMULA     C20H19FN4O4
EXACT_MASS  398.139
MOL_WEIGHT  398.3877
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 209342-40-5
            PubChem: 254741537
            ChEBI: 85176
ATOM        29
            1   C8y C    22.6800  -16.8000
            2   N4y N    23.8700  -17.5000
            3   C8y C    21.4900  -17.5000
            4   C8y C    22.6800  -15.4000
            5   C1y C    23.8700  -18.9000
            6   C8x C    25.1300  -16.8000
            7   C8y C    20.2300  -16.8000
            8   C8y C    23.8700  -14.7000
            9   C8x C    21.4900  -14.7000
            10  C1x C    24.5700  -20.0900
            11  C1x C    23.1700  -20.0900
            12  C8y C    25.1300  -15.4000
            13  N1y N    19.1100  -17.7100
            14  C8y C    20.2300  -15.4000
            15  O5x O    23.8700  -13.3700
            16  C6a C    26.3200  -14.7000
            17  C1x C    18.2700  -16.5900
            18  C1x C    18.2700  -18.8300
            19  X   F    19.0400  -14.7000
            20  O6a O    27.5100  -15.4000
            21  O6a O    26.3200  -13.3700
            22  C1y C    16.9400  -17.0100
            23  C1y C    16.9400  -18.4100
            24  O2x O    15.6800  -16.3100
            25  N1x N    15.7500  -19.1100
            26  C1x C    14.4900  -17.0100
            27  C1x C    14.4900  -18.4100
            28  C3b C    21.5072  -18.8999
            29  N3a N    21.5072  -20.2999
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14    8  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    8  12 1
            28    9  14 1
            29   10  11 1
            30   22  23 1
            31   26  27 1
            32    3  28 1
            33   28  29 3
///
ENTRY       D10576                      Drug
NAME        Ombitasvir (USAN)
FORMULA     C50H67N7O8
EXACT_MASS  893.5051
MOL_WEIGHT  894.1091
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      Chemical structure group: DG01819
            Product (mixture): D10582<US>
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of hepatitis C
            Ombitasvir is metabolized by P-gp.
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1258226-87-7
            PubChem: 254741538
            ChEBI: 85183
ATOM        65
            1   C8x C    17.3924  -13.9642
            2   C8x C    17.3924  -15.3609
            3   C8y C    18.5796  -16.0593
            4   C8x C    19.8367  -15.3609
            5   C8x C    19.8367  -13.9642
            6   C8y C    18.5796  -13.2658
            7   N1y N    18.5796  -17.4560
            8   C1d C    18.5796  -11.8691
            9   C1a C    18.5796  -10.4723
            10  C1a C    17.1829  -11.8691
            11  C1a C    19.9764  -11.8691
            12  C1y C    17.4622  -18.2941
            13  C1x C    17.8813  -19.6210
            14  C1x C    19.2780  -19.6210
            15  C1y C    19.7669  -18.2941
            16  C8x C    20.9541  -16.1990
            17  C8y C    20.9541  -17.5957
            18  C8x C    22.1413  -18.2941
            19  C8x C    23.3984  -17.5957
            20  C8y C    23.3984  -16.1990
            21  C8x C    22.1413  -15.5006
            22  C8y C    13.8307  -16.1990
            23  C8x C    13.8307  -17.5957
            24  C8x C    15.0179  -18.2941
            25  C8y C    16.2750  -17.5957
            26  C8x C    16.2750  -16.1990
            27  C8x C    15.0179  -15.5006
            28  N1b N    12.6435  -15.5006
            29  C5a C    11.4562  -16.1990
            30  C1y C    10.2690  -15.5006
            31  O5a O    11.4562  -17.5957
            32  N1y N     9.0818  -16.3387
            33  C1x C     7.9644  -15.5006
            34  C1x C     8.3834  -14.1737
            35  C1x C     9.7801  -14.1737
            36  C5a C     9.0818  -17.7354
            37  C1c C     7.8247  -18.4338
            38  O5a O    10.2690  -18.4338
            39  C1c C     6.6375  -17.6656
            40  C1a C     5.4502  -18.3639
            41  C1a C     6.6375  -16.2688
            42  N1b N     7.8247  -19.8305
            43  C7a C     6.6375  -20.5289
            44  O7a O     5.4502  -19.8305
            45  C1a C     4.1932  -20.5289
            46  O6a O     6.6375  -21.9256
            47  N1b N    24.5856  -15.5006
            48  C5a C    25.7729  -16.1990
            49  C1y C    26.9601  -15.5006
            50  O5a O    25.7729  -17.5957
            51  N1y N    28.1473  -16.3387
            52  C1x C    29.2647  -15.5006
            53  C1x C    28.8457  -14.1737
            54  C1x C    27.4490  -14.1737
            55  C5a C    28.1473  -17.7354
            56  C1c C    29.4044  -18.4338
            57  O5a O    26.9601  -18.4338
            58  C1c C    30.5916  -17.6656
            59  C1a C    31.7789  -18.3639
            60  C1a C    30.5916  -16.2688
            61  N1b N    29.4044  -19.8305
            62  C7a C    30.5916  -20.5289
            63  O7a O    31.7789  -19.8305
            64  C1a C    33.0359  -20.5289
            65  O6a O    30.5916  -21.9256
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   15  17 1 #Down
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   12  25 1 #Up
            31   22  28 1
            32   28  29 1
            33   30  29 1 #Up
            34   29  31 2
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  30 1
            39   32  30 1
            40   32  36 1
            41   36  37 1
            42   36  38 2
            43   37  39 1
            44   39  40 1
            45   39  41 1
            46   37  42 1 #Up
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   43  46 2
            51   47  48 1
            52   49  48 1 #Down
            53   48  50 2
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  49 1
            58   51  49 1
            59   51  55 1
            60   55  56 1
            61   55  57 2
            62   56  58 1
            63   58  59 1
            64   58  60 1
            65   56  61 1 #Down
            66   61  62 1
            67   62  63 1
            68   63  64 1
            69   62  65 2
            70   47  20 1
///
ENTRY       D10577            Mixture   Drug
NAME        Ceftolozane sulfate and tazobactam sodium;
            Zerbaxa (TN)
  ABBR      C/T
COMPONENT   Ceftolozane sulfate [DR:D10098], Tazobactam sodium [DR:D03707]
REMARK      Therapeutic category: 6139
            ATC code: J01DI54
            Product: D10577<JP/US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 254741539
            ChEBI: 85191
///
ENTRY       D10578            Mixture   Drug
NAME        Ledipasvir and sofosbuvir;
            Harvoni (TN)
COMPONENT   Ledipasvir [DR:D10442], Sofosbuvir [DR:D10366]
CLASS       Antiviral
             DG03198  Anti-HCV agent
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AP51
            Product: D10578<JP/US>
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
TARGET      HCV NS5A [KO:K22275]
            HCV NS5B [KO:K22472]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     PubChem: 254741540
            ChEBI: 85082
///
ENTRY       D10579            Mixture   Drug
NAME        Conjugated estrogens and bazedoxifene acetate;
            Oestrogens conjugated with bazedoxifene acetate;
            Duavee (TN);
            Duavive (TN)
COMPONENT   Conjugated estrogens [DR:D04070], Bazedoxifene acetate [DR:D03062]
REMARK      ATC code: G03CC07
            Product: D10579<US>
EFFICACY    Osteoporosis agent
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Prevention of postmenopausal osteoporosis
DBLINKS     PubChem: 254741541
///
ENTRY       D10580                      Drug
NAME        Paritaprevir (USAN/INN)
FORMULA     C40H43N7O7S
EXACT_MASS  765.2945
MOL_WEIGHT  765.8771
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01820
            Product (mixture): D10582<US>
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Paritaprevir is primarily metabolized by CYP3A4/5 enzymes.
            Paritaprevir is an inhibitor and a substrate of P-gp, BCRP and OATP1B1/1B3.
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1216941-48-8
            PubChem: 254741542
            ChEBI: 85188
ATOM        55
            1   C1y C    19.3900  -16.1700
            2   C1x C    20.5800  -16.6600
            3   C1y C    21.4900  -15.6800
            4   N1y N    20.7900  -14.4900
            5   C1x C    19.5300  -14.7700
            6   C5x C    22.8900  -15.6800
            7   N1x N    23.5900  -14.5600
            8   O5x O    22.8900  -13.3000
            9   C5x C    21.4900  -13.3000
            10  O5x O    23.6600  -16.8000
            11  C1x C    22.8200  -10.9200
            12  C1x C    21.4200  -10.9200
            13  C1y C    20.7200  -12.0400
            14  C1x C    25.4800  -10.8500
            15  C1x C    24.8500   -9.6600
            16  C1x C    23.5200   -9.6600
            17  C1y C    26.8100  -13.5800
            18  C2x C    27.5800  -12.2500
            19  C2x C    26.8800  -10.8500
            20  C1z C    25.8300  -14.5600
            21  C1x C    27.0900  -14.9100
            22  C8y C    17.7800  -18.2000
            23  O2a O    17.7800  -16.8000
            24  N1b N    19.3200  -12.1100
            25  C5a C    18.6200  -10.8500
            26  C8y C    17.2900  -10.8500
            27  O5a O    19.3200   -9.6600
            28  N5x N    16.5900   -9.6600
            29  C8x C    15.1900   -9.6600
            30  C8y C    14.4900  -10.8500
            31  N5x N    15.1900  -12.0400
            32  C8x C    16.5900  -12.0400
            33  C1a C    13.0900  -10.8500
            34  N5x N    16.5900  -18.9000
            35  C8y C    16.5900  -20.3000
            36  C8y C    17.7800  -21.0000
            37  C8y C    18.9700  -20.3000
            38  C8y C    18.9700  -18.9000
            39  C8x C    20.2300  -21.0000
            40  C8x C    21.4200  -20.3000
            41  C8x C    21.4200  -18.9000
            42  C8x C    20.2300  -18.2000
            43  C8x C    15.3300  -21.0000
            44  C8x C    15.3300  -22.4000
            45  C8x C    16.5900  -23.1000
            46  C8x C    17.7800  -22.4000
            47  C5a C    25.8300  -15.9600
            48  N1b N    24.6400  -16.6600
            49  O5a O    27.0200  -16.6600
            50  S4a S    24.6400  -18.0600
            51  O3c O    26.0400  -18.0600
            52  O3c O    23.2400  -18.0600
            53  C1y C    24.6400  -19.4600
            54  C1x C    23.9400  -20.6500
            55  C1x C    25.3400  -20.6500
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 2
            8     4   9 1
            9     6  10 2
            10   11  12 1
            11   12  13 1
            12   13   9 1
            13   14  15 1
            14   11  16 1
            15   18  19 2
            16   14  19 1
            17   17  20 1
            18   20  21 1
            19   21  17 1
            20   20   7 1
            21   18  17 1
            22   22  23 1
            23    1  23 1 #Up
            24    3   6 1
            25   16  15 1
            26   13  24 1 #Up
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   30  33 1
            37   22  34 2
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   22  38 1
            43   37  39 2
            44   39  40 1
            45   40  41 2
            46   41  42 1
            47   38  42 2
            48   35  43 2
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   36  46 2
            53   20  47 1 #Down
            54   47  48 1
            55   47  49 2
            56   48  50 1
            57   50  51 2
            58   50  52 2
            59   50  53 1
            60   54  55 1
            61   55  53 1
            62   53  54 1
///
ENTRY       D10581                      Drug
NAME        Dasabuvir sodium hydrate;
            Dasabuvir sodium monohydrate;
            Exviera (TN)
FORMULA     C26H26N3O5S. Na. H2O
EXACT_MASS  533.1597
MOL_WEIGHT  533.5718
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      ATC code: J05AP09
            Chemical structure group: DG01886
            Product (mixture): D10582<US>
EFFICACY    Antiviral, NS5B polymerase inhibitor
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     PubChem: 254741543
            ChEBI: 85178
ATOM        37
            1   C8x C    16.1000  -14.9800
            2   C8y C    16.1000  -13.5800
            3   C8x C    17.2900  -12.8800
            4   C8y C    18.5500  -13.5800
            5   C8y C    18.5500  -14.9800
            6   C8x C    17.2900  -15.6800
            7   C8x C    19.7400  -12.8800
            8   C8x C    20.9300  -13.5800
            9   C8y C    20.9300  -14.9800
            10  C8x C    19.7400  -15.6800
            11  C8y C    22.1200  -15.6800
            12  C8x C    23.3100  -14.9800
            13  C8y C    24.5700  -15.6800
            14  C8x C    24.5700  -17.0800
            15  C8y C    23.3800  -17.7800
            16  C8y C    22.1200  -17.0800
            17  O2a O    20.9300  -17.7800
            18  C1a C    19.7400  -17.0800
            19  C1d C    23.3800  -19.1800
            20  C1a C    23.3800  -20.5800
            21  C1a C    24.7800  -19.1800
            22  C1a C    21.9800  -19.1800
            23  N4y N    25.7600  -14.9800
            24  C8x C    25.7600  -13.5800
            25  C8x C    27.0200  -12.8800
            26  C8y C    28.2100  -13.5800
            27  N4x N    28.2100  -14.9800
            28  C8y C    27.0200  -15.6800
            29  O5x O    29.4700  -12.8800
            30  O5x O    27.0200  -17.0800
            31  N1b N    14.9100  -12.8800 #-
            32  S4a S    13.7200  -13.5800
            33  C1a C    12.5300  -12.8800
            34  O3c O    13.0200  -14.8400
            35  O3c O    14.4200  -14.8400
            36  Z   Na   29.4700  -19.4600 #+
            37  O0  O    30.5200  -21.0700
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   15  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   13  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 2
            33   28  30 2
            34    2  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       D10582            Mixture   Drug
NAME        Dasabuvir, ombitasvir, paritaprevir and ritonavir;
            Viekira pak (TN)
COMPONENT   (Dasabuvir sodium hydrate [DR:D10581] | Dasabuvir [DR:D10553]), (Ombitasvir hydrate [DR:D10598] | Ombitasvir [DR:D10576]), (Paritaprevir hydrate [DR:D10597] | Paritaprevir [DR:D10580]), Ritonavir [DR:D00427]
CLASS       Antiviral
             DG03198  Anti-HCV agent
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG02887  UGT1A1 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AP52
            Product: D10582<US>
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
COMMENT     Dasabuvir is an inhibitor of UGT1A1 and P-glycoprotein (P-gp). It is metabolized by CYP2C8 and it is a substrate for P-glycoprotein (P-gp).
            Ombitasvir is an inhibitor of UGT1A1, and it is a substrate for P-glycoprotein (P-gp) and breast cancer resistance protein (BCRP).
            Paritaprevir is an inhibitor of UGT1A1, and it is an inhibitor of the following transporters: OATP1B1 and OATP1B3. It is metabolized by CYP3A4 and it is a substrate for P-glycoprotein (P-gp).
            Ritonavir is an inhibitor of CYP3A4 and P-glycoprotein (P-gp). It is metabolized by CYP3A and it is a substrate for P-glycoprotein (P-gp).
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
            HCV NS5A [KO:K22275]
            HCV NS5B [KO:K22472]
            RNA-directed DNA polymerase
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2C8 [HSA:1558]
            Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCG2 [HSA:9429]
            Enzyme inhibition: UGT1A1 [HSA:54658]
DBLINKS     PubChem: 254741544
            ChEBI: 85177
///
ENTRY       D10583                      Drug
NAME        Aftobetin (USAN)
FORMULA     C26H32N2O5
EXACT_MASS  452.2311
MOL_WEIGHT  452.5427
REMARK      Chemical structure group: DG01822
EFFICACY    Diagnostic
COMMENT     Early detection of Alzheimers disease
DBLINKS     CAS: 1208971-05-4
            PubChem: 254741545
ATOM        33
            1   C1x C     3.0100  -18.2700
            2   C1x C     3.0100  -19.6700
            3   C1x C     4.2224  -20.3700
            4   C1x C     5.4349  -19.6700
            5   N1y N     5.4349  -18.2700
            6   C1x C     4.2224  -17.5700
            7   C8y C     6.6660  -17.5590
            8   C8x C     7.8712  -18.2547
            9   C8y C     9.0835  -17.5546
            10  C8y C     9.0835  -16.1546
            11  C8x C     7.8783  -15.4589
            12  C8x C     6.6659  -16.1590
            13  C8x C    10.2960  -18.2545
            14  C8x C    11.5084  -17.5544
            15  C8y C    11.5083  -16.1544
            16  C8x C    10.2959  -15.4545
            17  C2b C    12.6927  -15.4705
            18  C2c C    13.8878  -16.1606
            19  C7a C    15.0753  -15.4749
            20  C3b C    13.8880  -17.5697
            21  N3a N    13.8880  -18.9697
            22  O7a O    16.2666  -16.1628
            23  O6a O    15.0754  -14.0702
            24  C1b C    17.4559  -15.4761
            25  C1b C    18.6462  -16.1634
            26  O2a O    19.8361  -15.4764
            27  C1b C    21.0261  -16.1635
            28  C1b C    22.2161  -15.4764
            29  O2a O    23.4061  -16.1636
            30  C1b C    24.5961  -15.4765
            31  C1b C    25.7861  -16.1636
            32  O2a O    26.9761  -15.4765
            33  C1a C    28.1661  -16.1636
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   10  16 1
            19   15  17 1
            20   17  18 2
            21   18  19 1
            22   18  20 1
            23   20  21 3
            24   19  22 1
            25   19  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
///
ENTRY       D10584                      Drug
NAME        Buparlisib (USAN/INN)
FORMULA     C18H21F3N6O2
EXACT_MASS  410.1678
MOL_WEIGHT  410.3936
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG01823
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
DBLINKS     CAS: 944396-07-0
            PubChem: 254741546
            PDB-CCD: SD5
ATOM        29
            1   C1x C    15.3293  -11.7595
            2   C1x C    15.3293  -13.1594
            3   N1y N    16.5416  -13.8593
            4   C1x C    17.7540  -13.1594
            5   C1x C    17.7540  -11.7595
            6   O2x O    16.5416  -11.0595
            7   C8y C    16.5416  -15.2590
            8   N5x N    15.3125  -15.9689
            9   C8y C    15.3127  -17.3688
            10  C8x C    16.5251  -18.0686
            11  C8y C    17.7542  -17.3588
            12  N5x N    17.7540  -15.9589
            13  N1y N    14.1171  -18.0592
            14  C1x C    12.9214  -17.3689
            15  C1x C    11.7091  -18.0688
            16  O2x O    11.7091  -19.4687
            17  C1x C    12.9047  -20.1591
            18  C1x C    14.1171  -19.4591
            19  C8y C    18.9854  -18.0696
            20  C8y C    18.9852  -19.4588
            21  C8x C    20.1975  -20.1589
            22  C8y C    21.4099  -19.4591
            23  N5x N    21.4100  -18.0698
            24  C8x C    20.1978  -17.3698
            25  C1d C    17.7606  -20.1657
            26  X   F    17.0607  -18.9534
            27  X   F    18.4606  -21.3781
            28  X   F    16.5483  -20.8656
            29  N1a N    22.6288  -20.1631
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
            32   22  29 1
///
ENTRY       D10585                      Drug
NAME        Decernotinib (USAN/INN);
            Adelatinib
FORMULA     C18H19F3N6O
EXACT_MASS  392.1572
MOL_WEIGHT  392.3783
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
EFFICACY    Immunomodulator, Janus kinase (JAK) 3 inhibitor
TARGET      JAK3 [HSA:3718] [KO:K11218]
INTERACTION  
DBLINKS     CAS: 944842-54-0
            PubChem: 254741547
            PDB-CCD: VJK
ATOM        28
            1   C8x C     5.8100  -20.4400
            2   C8x C     5.8100  -19.0400
            3   C8x C     7.0000  -18.3400
            4   C8y C     8.2600  -19.0400
            5   C8y C     8.2600  -20.4400
            6   N5x N     7.0000  -21.1400
            7   C8y C     9.5900  -18.6200
            8   C8x C    10.3600  -19.7400
            9   N4x N     9.5900  -20.8600
            10  C8y C     9.5900  -17.2200
            11  N5x N     8.4000  -16.5200
            12  C8x C     8.4000  -15.1200
            13  C8x C     9.5900  -14.4200
            14  C8y C    10.7800  -15.1200
            15  N5x N    10.7800  -16.5200
            16  N1b N    11.9700  -14.4200
            17  C1d C    13.1600  -15.1200
            18  C5a C    14.3500  -14.4200
            19  N1b N    15.5400  -15.1200
            20  C1b C    16.7300  -14.4200
            21  C1d C    17.9200  -15.1200
            22  X   F    19.1100  -14.4200
            23  X   F    17.9200  -16.5200
            24  X   F    19.1100  -15.8200
            25  O5a O    14.3500  -13.0200
            26  C1b C    12.4600  -16.3324
            27  C1a C    13.8600  -16.3324
            28  C1a C    13.2161  -17.4883
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   18  25 2
            28   17  26 1 #Up
            29   17  27 1 #Down
            30   26  28 1
///
ENTRY       D10586            Mixture   Drug
NAME        Dapagliflozin and metformin;
            Xigduo xr (TN)
COMPONENT   (Dapagliflozin [DR:D08897] | Dapagliflozin propylene glycolate hydrate [DR:D09763]), (Metformin hydrochloride [DR:D00944] | Metformin [DR:D04966])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03034  Combination of metformin and SGLT2 inhibitor
REMARK      ATC code: A10BD15
            Product: D10586<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 254741548
///
ENTRY       D10587            Mixture   Drug
NAME        Canagliflozin and metformin;
            Invokamet (TN)
COMPONENT   (Metformin hydrochloride [DR:D00944] | Metformin [DR:D04966]), Canagliflozin hydrate [DR:D09592]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03034  Combination of metformin and SGLT2 inhibitor
REMARK      ATC code: A10BD16
            Product: D10587<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 254741549
///
ENTRY       D10588            Mixture   Drug
NAME        Empagliflozin and linagliptin;
            Glyxambi (TN)
COMPONENT   Empagliflozin [DR:D10459], Linagliptin [DR:D09566]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03035  Combination of DPP-4 inhibitor and SGLT2 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 3969
            ATC code: A10BD19
            Product: D10588<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Empagliflozin is a substrate for P-glycoprotein (P-gp) and breast cancer resistance protein (BCRP).
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     PubChem: 254741550
///
ENTRY       D10589            Mixture   Drug
NAME        Azilsartan medoxomil and chlorthalidone;
            Edarbyclor (TN)
COMPONENT   (Azilsartan medoxomil [DR:D08067] | Azilsartan kamedoxomil [DR:D08865]), Chlortalidone [DR:D00272]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DA09
            Product: D10589<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 254741551
///
ENTRY       D10590            Mixture   Drug
NAME        Norgestimate and ethinyl estradiol;
            Mononessa (TN);
            Trinessa (TN)
COMPONENT   Norgestimate [DR:D05209], Ethinylestradiol [DR:D00554]
REMARK      ATC code: G03AA11 G03AB09
            Product: D10590<US>
EFFICACY    Anti-acne, Contraceptive
  DISEASE   Acne vulgaris [DS:H01445]
COMMENT     Combination of estrogen and progestin
INTERACTION  
DBLINKS     PubChem: 254741552
///
ENTRY       D10591            Mixture   Drug
NAME        Clonidine and chlorthalidone;
            Clorpres (TN)
COMPONENT   (Clonidine hydrochloride [DR:D00604] | Clonidine [DR:D00281]), Chlortalidone [DR:D00272]
REMARK      ATC code: C02LC01
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Treatment of hypertension
INTERACTION  
DBLINKS     PubChem: 254741553
///
ENTRY       D10592            Mixture   Drug
NAME        Atenolol and chlorthalidone;
            Tenoretic (TN)
COMPONENT   Atenolol [DR:D00235], Chlortalidone [DR:D00272]
REMARK      ATC code: C07CB03
            Product: D10592<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Treatment of hypertension
DBLINKS     PubChem: 254741554
///
ENTRY       D10593                      Drug
NAME        Roxadustat (JAN/USAN/INN);
            Evrenzo (TN)
FORMULA     C19H16N2O5
EXACT_MASS  352.1059
MOL_WEIGHT  352.3407
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
            Transporter substrate
             DG01913  ABCG2 substrate
             DG02859  SLC22A6 substrate
             DG02860  SLC22A8 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
REMARK      Therapeutic category: 3999
            ATC code: B03XA05
            Product: D10593<JP>
EFFICACY    Anti-anemic, Prolyl hydroxylase inhibitor
COMMENT     Treatment of anemia
TARGET      EGLN (HPH) [HSA:54583 112398 112399] [KO:K09592]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], UGT1A9 [HSA:54600]
            Transporter: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLC22A6 [HSA:9356], SLC22A8 [HSA:9376]
INTERACTION Transporter inhibition: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599]
DBLINKS     CAS: 808118-40-3
            PubChem: 254741555
            ChEBI: 132774
            PDB-CCD: 8HO
ATOM        26
            1   C8x C     5.3900  -15.4000
            2   C8x C     5.3900  -16.8000
            3   C8x C     6.5800  -17.5000
            4   C8x C     7.8400  -16.8000
            5   C8y C     7.8400  -15.4000
            6   C8x C     6.5800  -14.7000
            7   O2a O     9.0300  -14.7000
            8   C8y C    10.2200  -15.4000
            9   C8x C    10.2200  -16.8000
            10  C8x C    11.4800  -17.5000
            11  C8y C    12.6700  -16.8000
            12  C8y C    12.6700  -15.4000
            13  C8x C    11.4800  -14.7000
            14  C8y C    13.8600  -17.5000
            15  C8y C    15.1200  -16.8000
            16  N5x N    15.1200  -15.4000
            17  C8y C    13.8600  -14.7000
            18  C1a C    13.8600  -13.3000
            19  O1a O    13.8600  -18.9000
            20  C5a C    16.3100  -17.5000
            21  N1b N    17.5000  -16.8000
            22  O5a O    16.3100  -18.9000
            23  C1b C    18.6900  -17.5000
            24  C6a C    19.8800  -16.8000
            25  O6a O    21.0700  -17.5000
            26  O6a O    19.8800  -15.4000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
///
ENTRY       D10594                      Drug
NAME        Rovatirelin hydrate (JAN);
            Rovatirelin trihydrate
FORMULA     C16H22N4O4S. 3H2O
EXACT_MASS  420.1679
MOL_WEIGHT  420.4811
EFFICACY    Thyrotropin-releasing hormone receptor agonist
TARGET      TRHR [HSA:7201] [KO:K04282]
DBLINKS     PubChem: 254741556
ATOM        28
            1   C1y C    16.5900  -37.8000
            2   C1y C    17.0100  -36.4700
            3   N1x N    15.8900  -35.7000
            4   C7x C    14.7700  -36.4700
            5   O7x O    15.1900  -37.8000
            6   C8y C    21.9100  -33.7400
            7   C8x C    23.2400  -33.7400
            8   S2x S    23.7300  -32.4100
            9   C8x C    22.6100  -31.5700
            10  N5x N    21.4200  -32.4100
            11  C1x C    24.9200  -34.5100
            12  C1x C    25.3400  -35.8400
            13  C1y C    24.2200  -36.6800
            14  N1y N    23.1000  -35.8400
            15  C1x C    23.5200  -34.5100
            16  C5a C    21.9100  -36.5400
            17  C1c C    20.6500  -35.8400
            18  N1b N    19.4600  -36.5400
            19  C5a C    18.2700  -35.8400
            20  O5a O    18.2700  -34.4400
            21  C1b C    20.6500  -34.4400
            22  C1a C    24.2200  -38.0800
            23  O5a O    21.9100  -37.9400
            24  O6a O    13.4400  -36.0500
            25  C1a C    17.4300  -38.9200
            26  O0  O    28.7700  -34.0200
            27  O0  O    28.7700  -35.5600
            28  O0  O    28.7700  -37.2400
BOND        27
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 1
            13   18  19 1
            14    9  10 2
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21    1   2 1
            22    2   3 1
            23   16  23 2
            24    2  19 1 #Down
            25    3   4 1
            26    4  24 2
            27    1  25 1 #Down
///
ENTRY       D10595                      Drug
NAME        Asfotase alfa (USAN/INN);
            Asfotase alfa (genetical recombination) (JAN);
            Strensiq (TN)
FORMULA     C7108H11008N1968O2206S56 
EXACT_MASS  161023.4052
MOL_WEIGHT  161122.9611
SEQUENCE    LVPEKEKDPK YWRDQAQETL KYALELQKLN TNVAKNVIMF LGDGMGVSTV TAARILKGQL
            HHNPGEETRL EMDKFPFVAL SKTYNTNAQV PDSAGTATAY LCGVKANEGT VGVSAATERS
            RCNTTQGNEV TSILRWAKDA GKSVGIVTTT RVNHATPSAA YAHSADRDWY SDNEMPPEAL
            SQGCKDIAYQ LMHNIRDIDV IMGGGRKYMY PKNKTDVEYE SDEKARGTRL DGLDLVDTWK
            SFKPRYKHSH FIWNRTELLT LDPHNVDYLL GLFEPGDMQY ELNRNNVTDP SLSEMVVVAI
            QILRKNPKGF FLLVEGGRID HGHHEGKAKQ ALHEAVEMDR AIGQAGSLTS SEDTLTVVTA
            DHSHVFTFGG YTPRGNSIFG LAPMLSDTDK KPFTAILYGN GPGYKVVGGE RENVSMVDYA
            HNNYQAQSAV PLRHETHGGE DVAVFSKGPM AHLLHGVHEQ NYVPHVMAYA ACIGANLGHC
            APASSLKDKT HTCPPCPAPE LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV
            KFNWYVDGVE VHNAKTKPRE EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE
            KTISKAKGQP REPQVYTLPP SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT
            TPPVLDSDGS FFLYSKLTVD KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPGKDIDDDD
            DDDDDD
            (Disulfide bridge: 122-184, 472-480, 493-493', 496-496', 528-588, 634-692, 122'-184', 472'-480', 528'-588', 634'-692')
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB13
            Product: D10595<JP/US>
EFFICACY    Enzyme replacement (akaline phosphatase)
  DISEASE   Hypophosphatasia [DS:H00213]
COMMENT     Enzyme replacement therapy product
TARGET      ALPL* [HSA_VAR:249v1] [HSA:249] [KO:K01077]
DBLINKS     CAS: 1174277-80-5
            PubChem: 254741557
///
ENTRY       D10596                      Drug
NAME        Pemetrexed sodium hemipentahydrate (JAN);
            Pemetrexed disodium hemipentahydrate;
            Pemetrexed accord (TN)
FORMULA     (C20H19N5O6. 2Na)2. 5H2O
EXACT_MASS  1032.279
MOL_WEIGHT  1032.825
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
REMARK      Therapeutic category: 4229
            ATC code: L01BA04
            Chemical structure group: DG00682
            Product (DG00682): D07472<US> D03828<US> D06503<JP/US> D10596<JP/US> D11352<US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      TYMS [HSA:7298] [KO:K00560]
            DHFR [HSA:1719 200895] [KO:K00287]
            GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     CAS: 357166-30-4
            PubChem: 254741558
ATOM        71
            1   C8x C    16.8000  -15.1900
            2   C8y C    16.8000  -13.8600
            3   C8x C    17.9900  -13.0900
            4   C8x C    19.2500  -13.8600
            5   C8y C    19.2500  -15.1900
            6   C8x C    17.9900  -15.8900
            7   C1b C    15.6100  -13.0900
            8   C1b C    14.3500  -13.8600
            9   C8y C    13.1600  -13.0900
            10  C8y C    11.8339  -12.6580
            11  C8y C    11.8021  -11.2583
            12  N4x N    13.1369  -10.8359
            13  C8x C    13.9744  -11.9512
            14  C8y C    10.6178  -13.3733
            15  N4x N     9.5490  -12.5589
            16  C8y C     9.4911  -11.2407
            17  N5x N    10.6634  -10.4439
            18  N1a N     8.3524  -10.4263
            19  C5a C    20.4400  -15.8900
            20  N1b N    21.7000  -15.1900
            21  C1c C    22.8900  -15.8900
            22  C1b C    24.0800  -15.1900
            23  C1b C    25.3400  -15.8900
            24  C6a C    26.5300  -15.1900
            25  O6a O    27.7200  -15.8900 #-
            26  O5a O    20.4400  -17.2900
            27  C6a C    22.8900  -17.2900
            28  O6a O    24.0800  -17.9900 #-
            29  O6a O    21.7000  -17.9900
            30  O6a O    26.5300  -13.8600
            31  O5x O    10.6333  -14.6753
            32  Z   Na   25.7600  -17.9900 #+
            33  Z   Na   29.2600  -15.8900 #+
            34  O0  O    23.7300  -22.6100
            35  C8x C    16.8000  -15.1900
            36  C8y C    16.8000  -13.8600
            37  C8x C    17.9900  -13.0900
            38  C8x C    19.2500  -13.8600
            39  C8y C    19.2500  -15.1900
            40  C8x C    17.9900  -15.8900
            41  C5a C    20.4400  -15.8900
            42  N1b N    21.7000  -15.1900
            43  C1c C    22.8900  -15.8900
            44  C1b C    24.0800  -15.1900
            45  C1b C    25.3400  -15.8900
            46  C6a C    26.5300  -15.1900
            47  O6a O    27.7200  -15.8900 #-
            48  O6a O    26.5300  -13.8600
            49  C6a C    22.8900  -17.2900
            50  O6a O    24.0800  -17.9900 #-
            51  O6a O    21.7000  -17.9900
            52  O5a O    20.4400  -17.2900
            53  C1b C    15.6100  -13.0900
            54  C1b C    14.3500  -13.8600
            55  C8y C    13.1600  -13.0900
            56  C8y C    11.8339  -12.6580
            57  C8y C    11.8021  -11.2583
            58  N4x N    13.1369  -10.8359
            59  C8x C    13.9744  -11.9512
            60  N5x N    10.6634  -10.4439
            61  C8y C     9.4911  -11.2407
            62  N4x N     9.5490  -12.5589
            63  C8y C    10.6178  -13.3733
            64  O5x O    10.6333  -14.6753
            65  N1a N     8.3524  -10.4263
            66  Z   Na   25.7600  -17.9900 #+
            67  Z   Na   29.2600  -15.8900 #+
            68  O0  O    23.7300  -22.6100
            69  O0  O    23.7300  -22.6100
            70  O0  O    23.7300  -22.6100
            71  O0  O    23.7300  -22.6100
BOND        66
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   16  18 1
            21    5  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  26 2
            29   21  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   24  30 2
            33   14  31 2
            34   35  36 2
            35   36  37 1
            36   37  38 2
            37   38  39 1
            38   39  40 2
            39   35  40 1
            40   36  53 1
            41   53  54 1
            42   54  55 1
            43   55  56 1
            44   56  57 2
            45   57  58 1
            46   58  59 1
            47   55  59 2
            48   56  63 1
            49   63  62 1
            50   62  61 1
            51   61  60 2
            52   57  60 1
            53   61  65 1
            54   39  41 1
            55   41  42 1
            56   42  43 1
            57   43  44 1
            58   44  45 1
            59   45  46 1
            60   46  47 1
            61   41  52 2
            62   43  49 1 #Up
            63   49  50 1
            64   49  51 2
            65   46  48 2
            66   63  64 2
BRACKET     1     5.8800  -19.1800    5.8800   -8.8900
            1    31.0800   -8.8900   31.0800  -19.1800
            1  2
  ORIGINAL  1    1   2   3   4   5   6  19  20  21  22  23  24  25  30  27  28
            1   29  26   7   8   9  10  11  12  13  17  16  15  14  31  18  32
            1   33
  REPEAT    1   35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67
            2    21.2800  -23.5200   21.2800  -21.3500
            2    24.7100  -21.3500   24.7100  -23.5200
            2  5
  ORIGINAL  2   34
  REPEAT    2   68  69  70  71
///
ENTRY       D10597                      Drug
NAME        Paritaprevir hydrate (JAN);
            Paritaprevir dihydrate
FORMULA     C40H43N7O7S. 2H2O
EXACT_MASS  801.3156
MOL_WEIGHT  801.9077
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01820
            Product (mixture): D10582<US>
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1456607-71-8
            PubChem: 254741559
ATOM        57
            1   C1y C    19.9500  -16.5900
            2   C1x C    21.2100  -17.0800
            3   C1y C    22.1200  -16.1000
            4   N1y N    21.4200  -14.9100
            5   C1x C    20.1600  -15.2600
            6   C5x C    23.5200  -16.1000
            7   N1x N    24.2200  -14.9800
            8   O5x O    23.5200  -13.7200
            9   C5x C    22.1200  -13.7200
            10  O5x O    24.2900  -17.2200
            11  C1x C    23.4500  -11.3400
            12  C1x C    22.0500  -11.3400
            13  C1y C    21.3500  -12.4600
            14  C1x C    26.1100  -11.2700
            15  C1x C    25.4800  -10.0800
            16  C1x C    24.1500  -10.0800
            17  C1y C    27.4400  -14.0000
            18  C2x C    28.2100  -12.6700
            19  C2x C    27.5100  -11.2700
            20  C1z C    26.4600  -14.9800
            21  C1x C    27.7200  -15.3300
            22  C8y C    18.4100  -18.5500
            23  O2a O    18.4100  -17.2200
            24  N1b N    19.9500  -12.5300
            25  C5a C    19.2500  -11.2700
            26  C8y C    17.9200  -11.2700
            27  O5a O    19.9500  -10.0800
            28  N5x N    17.2900  -10.0800
            29  C8x C    15.8900  -10.0800
            30  C8y C    15.1900  -11.2700
            31  N5x N    15.8900  -12.4600
            32  C8x C    17.2900  -12.4600
            33  C1a C    13.7900  -11.2700
            34  N5x N    17.2900  -19.2500
            35  C8y C    17.2900  -20.6500
            36  C8y C    18.4100  -21.3500
            37  C8y C    19.6000  -20.6500
            38  C8y C    19.6000  -19.2500
            39  C8x C    20.8600  -21.3500
            40  C8x C    22.0500  -20.6500
            41  C8x C    22.0500  -19.2500
            42  C8x C    20.8600  -18.5500
            43  C8x C    16.0300  -21.3500
            44  C8x C    16.0300  -22.7500
            45  C8x C    17.2900  -23.4500
            46  C8x C    18.4100  -22.7500
            47  C5a C    26.4600  -16.3800
            48  N1b N    25.2700  -17.0800
            49  O5a O    27.6500  -17.0800
            50  S4a S    25.2700  -18.4100
            51  O3c O    26.6700  -18.4100
            52  O3c O    23.8700  -18.4100
            53  C1y C    25.2700  -19.8100
            54  C1x C    24.5700  -21.0000
            55  C1x C    25.9700  -21.0000
            56  O0  O    23.6600  -23.4500
            57  O0  O    26.7400  -23.3800
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     8   9 2
            8     4   9 1
            9     6  10 2
            10   11  12 1
            11   12  13 1
            12   13   9 1
            13   14  15 1
            14   11  16 1
            15   18  19 2
            16   14  19 1
            17   17  20 1
            18   20  21 1
            19   21  17 1
            20   20   7 1
            21   18  17 1
            22   22  23 1
            23    1  23 1 #Up
            24    3   6 1
            25   16  15 1
            26   13  24 1 #Up
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   30  33 1
            37   22  34 2
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   22  38 1
            43   37  39 2
            44   39  40 1
            45   40  41 2
            46   41  42 1
            47   38  42 2
            48   35  43 2
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   36  46 2
            53   20  47 1 #Down
            54   47  48 1
            55   47  49 2
            56   48  50 1
            57   50  51 2
            58   50  52 2
            59   50  53 1
            60   54  55 1
            61   55  53 1
            62   53  54 1
///
ENTRY       D10598                      Drug
NAME        Ombitasvir hydrate (JAN);
            Ombitasvir heminonahydrate
FORMULA     (C50H67N7O8)2. 9H2O
EXACT_MASS  1949.1053
MOL_WEIGHT  1950.3557
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      Chemical structure group: DG01819
            Product (mixture): D10582<US>
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1456607-70-7
            PubChem: 254741560
ATOM        139
            1   C8x C    19.7400  -14.4900
            2   C8x C    19.7400  -15.8900
            3   C8y C    20.9300  -16.5900
            4   C8x C    22.1900  -15.8900
            5   C8x C    22.1900  -14.4900
            6   C8y C    20.9300  -13.8600
            7   N1y N    20.9300  -17.9900
            8   C1d C    20.9300  -12.4600
            9   C1a C    20.9300  -11.0600
            10  C1a C    19.5300  -12.4600
            11  C1a C    22.3300  -12.4600
            12  C1y C    19.8100  -18.8300
            13  C1x C    20.2300  -20.1600
            14  C1x C    21.6300  -20.1600
            15  C1y C    22.1200  -18.8300
            16  C8x C    23.3100  -16.7300
            17  C8y C    23.3100  -18.1300
            18  C8x C    24.5000  -18.8300
            19  C8x C    25.7600  -18.1300
            20  C8y C    25.7600  -16.7300
            21  C8x C    24.5000  -16.0300
            22  C8y C    16.2400  -16.7300
            23  C8x C    16.2400  -18.1300
            24  C8x C    17.4300  -18.8300
            25  C8y C    18.6900  -18.1300
            26  C8x C    18.6900  -16.7300
            27  C8x C    17.4300  -16.0300
            28  N1b N    15.0500  -16.0300
            29  C5a C    13.8600  -16.7300
            30  C1y C    12.6700  -16.0300
            31  O5a O    13.8600  -18.1300
            32  N1y N    11.4800  -16.8700
            33  C1x C    10.3600  -16.0300
            34  C1x C    10.7800  -14.7000
            35  C1x C    12.1800  -14.7000
            36  C5a C    11.4800  -18.2700
            37  C1c C    10.2200  -18.9700
            38  O5a O    12.6700  -18.9700
            39  C1c C     9.0300  -18.2000
            40  C1a C     7.8400  -18.9000
            41  C1a C     9.0300  -16.8000
            42  N1b N    10.2200  -20.3700
            43  C7a C     9.0300  -21.0700
            44  O7a O     7.8400  -20.3700
            45  C1a C     6.5800  -21.0700
            46  O6a O     9.0300  -22.4700
            47  N1b N    26.9500  -16.0300
            48  C5a C    28.1400  -16.7300
            49  C1y C    29.3300  -16.0300
            50  O5a O    28.1400  -18.1300
            51  N1y N    30.5200  -16.8700
            52  C1x C    31.6400  -16.0300
            53  C1x C    31.2200  -14.7000
            54  C1x C    29.8200  -14.7000
            55  C5a C    30.5200  -18.2700
            56  C1c C    31.7800  -18.9700
            57  O5a O    29.3300  -18.9700
            58  C1c C    32.9700  -18.2000
            59  C1a C    34.1600  -18.9000
            60  C1a C    32.9700  -16.8000
            61  N1b N    31.7800  -20.3700
            62  C7a C    32.9700  -21.0700
            63  O7a O    34.1600  -20.3700
            64  C1a C    35.4200  -21.0700
            65  O6a O    32.9700  -22.4700
            66  O0  O    42.6300  -17.4300
            67  C8x C    19.7400  -14.4900
            68  C8x C    19.7400  -15.8900
            69  C8y C    20.9300  -16.5900
            70  C8x C    22.1900  -15.8900
            71  C8x C    22.1900  -14.4900
            72  C8y C    20.9300  -13.8600
            73  C1d C    20.9300  -12.4600
            74  C1a C    20.9300  -11.0600
            75  C1a C    19.5300  -12.4600
            76  C1a C    22.3300  -12.4600
            77  N1y N    20.9300  -17.9900
            78  C1y C    19.8100  -18.8300
            79  C1x C    20.2300  -20.1600
            80  C1x C    21.6300  -20.1600
            81  C1y C    22.1200  -18.8300
            82  C8y C    23.3100  -18.1300
            83  C8x C    23.3100  -16.7300
            84  C8x C    24.5000  -16.0300
            85  C8y C    25.7600  -16.7300
            86  C8x C    25.7600  -18.1300
            87  C8x C    24.5000  -18.8300
            88  N1b N    26.9500  -16.0300
            89  C5a C    28.1400  -16.7300
            90  C1y C    29.3300  -16.0300
            91  C1x C    29.8200  -14.7000
            92  C1x C    31.2200  -14.7000
            93  C1x C    31.6400  -16.0300
            94  N1y N    30.5200  -16.8700
            95  C5a C    30.5200  -18.2700
            96  C1c C    31.7800  -18.9700
            97  C1c C    32.9700  -18.2000
            98  C1a C    34.1600  -18.9000
            99  C1a C    32.9700  -16.8000
            100 N1b N    31.7800  -20.3700
            101 C7a C    32.9700  -21.0700
            102 O7a O    34.1600  -20.3700
            103 C1a C    35.4200  -21.0700
            104 O6a O    32.9700  -22.4700
            105 O5a O    29.3300  -18.9700
            106 O5a O    28.1400  -18.1300
            107 C8y C    18.6900  -18.1300
            108 C8x C    17.4300  -18.8300
            109 C8x C    16.2400  -18.1300
            110 C8y C    16.2400  -16.7300
            111 C8x C    17.4300  -16.0300
            112 C8x C    18.6900  -16.7300
            113 N1b N    15.0500  -16.0300
            114 C5a C    13.8600  -16.7300
            115 C1y C    12.6700  -16.0300
            116 C1x C    12.1800  -14.7000
            117 C1x C    10.7800  -14.7000
            118 C1x C    10.3600  -16.0300
            119 N1y N    11.4800  -16.8700
            120 C5a C    11.4800  -18.2700
            121 C1c C    10.2200  -18.9700
            122 C1c C     9.0300  -18.2000
            123 C1a C     7.8400  -18.9000
            124 C1a C     9.0300  -16.8000
            125 N1b N    10.2200  -20.3700
            126 C7a C     9.0300  -21.0700
            127 O7a O     7.8400  -20.3700
            128 C1a C     6.5800  -21.0700
            129 O6a O     9.0300  -22.4700
            130 O5a O    12.6700  -18.9700
            131 O5a O    13.8600  -18.1300
            132 O0  O    42.6300  -17.4300
            133 O0  O    42.6300  -17.4300
            134 O0  O    42.6300  -17.4300
            135 O0  O    42.6300  -17.4300
            136 O0  O    42.6300  -17.4300
            137 O0  O    42.6300  -17.4300
            138 O0  O    42.6300  -17.4300
            139 O0  O    42.6300  -17.4300
BOND        140
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   15  17 1 #Down
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   12  25 1 #Up
            31   22  28 1
            32   28  29 1
            33   30  29 1 #Up
            34   29  31 2
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  30 1
            39   32  30 1
            40   32  36 1
            41   36  37 1
            42   36  38 2
            43   37  39 1
            44   39  40 1
            45   39  41 1
            46   37  42 1 #Up
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   43  46 2
            51   47  48 1
            52   49  48 1 #Down
            53   48  50 2
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  49 1
            58   51  49 1
            59   51  55 1
            60   55  56 1
            61   55  57 2
            62   56  58 1
            63   58  59 1
            64   58  60 1
            65   56  61 1 #Down
            66   61  62 1
            67   62  63 1
            68   63  64 1
            69   62  65 2
            70   47  20 1
            71   67  68 2
            72   68  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 2
            76   67  72 1
            77   69  77 1
            78   72  73 1
            79   73  74 1
            80   73  75 1
            81   73  76 1
            82   77  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   77  81 1
            87   83  82 2
            88   82  87 1
            89   87  86 2
            90   86  85 1
            91   85  84 2
            92   83  84 1
            93   81  82 1 #Down
            94  110 109 2
            95  109 108 1
            96  108 107 2
            97  107 112 1
            98  112 111 2
            99  110 111 1
            100  78 107 1 #Up
            101 110 113 1
            102 113 114 1
            103 115 114 1 #Up
            104 114 131 2
            105 119 118 1
            106 118 117 1
            107 117 116 1
            108 116 115 1
            109 119 115 1
            110 119 120 1
            111 120 121 1
            112 120 130 2
            113 121 122 1
            114 122 123 1
            115 122 124 1
            116 121 125 1 #Up
            117 125 126 1
            118 126 127 1
            119 127 128 1
            120 126 129 2
            121  88  89 1
            122  90  89 1 #Down
            123  89 106 2
            124  94  93 1
            125  93  92 1
            126  92  91 1
            127  91  90 1
            128  94  90 1
            129  94  95 1
            130  95  96 1
            131  95 105 2
            132  96  97 1
            133  97  98 1
            134  97  99 1
            135  96 100 1 #Down
            136 100 101 1
            137 101 102 1
            138 102 103 1
            139 101 104 2
            140  88  85 1
BRACKET     1     4.4100  -23.5200    4.4100   -8.4000
            1    37.2400   -8.4000   37.2400  -23.5200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11   7  12  13  14  15  17
            1   16  21  20  19  18  47  48  49  54  53  52  51  55  56  58  59
            1   60  61  62  63  64  65  57  50  25  24  23  22  27  26  28  29
            1   30  35  34  33  32  36  37  39  40  41  42  43  44  45  46  38
            1   31
  REPEAT    1   67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82
            1   83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98
            1   99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114
            1  115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
            1  131
            2    40.4600  -18.3400   40.4600  -16.1700
            2    43.4700  -16.1700   43.4700  -18.3400
            2  9
  ORIGINAL  2   66
  REPEAT    2  132 133 134 135 136 137 138 139
///
ENTRY       D10599                      Drug
NAME        Ledipasvir acetonate (JAN)
FORMULA     C49H54F2N8O6. C3H6O
EXACT_MASS  946.4553
MOL_WEIGHT  947.079
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      Chemical structure group: DG01818
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of chronic hepatitis C infection
TARGET      HCV NS5A [KO:K22275]
DBLINKS     PubChem: 254741561
ATOM        69
            1   C8y C    19.0400  -16.7300
            2   C8y C    19.4600  -18.1300
            3   C8y C    20.8600  -18.1300
            4   C8y C    21.2800  -16.8000
            5   C1z C    20.1600  -15.9600
            6   C8x C    21.7000  -19.1800
            7   C8x C    23.1000  -18.9700
            8   C8y C    23.5900  -17.6400
            9   C8x C    22.6800  -16.5900
            10  C8x C    17.6400  -16.4500
            11  C8y C    16.7300  -17.4300
            12  C8x C    17.0800  -18.7600
            13  C8x C    18.4800  -19.1100
            14  X   F    21.2100  -14.9800
            15  X   F    19.1800  -14.9800
            16  C8x C    24.7800  -15.5400
            17  C8y C    24.7800  -16.9400
            18  C8x C    25.9700  -17.6400
            19  C8y C    27.3000  -16.9400
            20  C8y C    27.3000  -15.5400
            21  C8x C    25.9700  -14.8400
            22  N5x N    28.6300  -17.3600
            23  C8y C    29.4000  -16.2400
            24  N4x N    28.6300  -15.1200
            25  C1y C    30.8000  -16.2400
            26  C1y C    31.5000  -17.4300
            27  C1x C    32.9000  -17.4300
            28  C1x C    33.6000  -16.2400
            29  C1y C    32.9000  -15.0500
            30  N1y N    31.5000  -15.0500
            31  C5a C    30.8000  -13.8600
            32  O5a O    29.4000  -13.8600
            33  C1c C    31.5000  -12.6700
            34  C1c C    32.9000  -12.6700
            35  N1b N    30.8000  -11.4800
            36  C1a C    33.6000  -13.8600
            37  C1a C    33.6000  -11.4800
            38  C7a C    29.4000  -11.4800
            39  O7a O    28.7000  -10.2900
            40  O6a O    28.7000  -12.6700
            41  C1a C    27.3000  -10.2900
            42  C1x C    31.7100  -15.9600
            43  N4x N    13.5800  -15.6800
            44  C8y C    13.1600  -17.0100
            45  N5x N    14.2800  -17.8500
            46  C8y C    15.4000  -17.0100
            47  C8x C    14.9800  -15.6800
            48  C1y C    11.8300  -17.4300
            49  C1x C    10.5000  -16.9400
            50  C1z C     9.6600  -18.0600
            51  C1x C    10.5000  -19.2500
            52  N1y N    11.8300  -18.8300
            53  C5a C    12.9500  -19.6700
            54  O5a O    14.2100  -19.1100
            55  C1c C    12.9500  -21.0700
            56  C1c C    11.7600  -21.7700
            57  C1a C    10.5700  -21.0700
            58  C1a C    11.7600  -23.1700
            59  N1b N    14.1400  -21.7700
            60  C7a C    15.4000  -21.0700
            61  O7a O    16.5900  -21.8400
            62  O6a O    15.4000  -19.6700
            63  C1a C    17.7800  -21.1400
            64  C1x C     8.4700  -18.8300
            65  C1x C     8.4700  -17.4300
            66  C5a C    32.3400  -22.1900
            67  C1a C    33.5524  -22.8900
            68  C1a C    31.1276  -22.8900
            69  O5a O    32.3400  -20.7900
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11    1  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    2  13 2
            16    5  14 1
            17    5  15 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   20  24 1
            28   25  23 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   30  31 1
            36   31  32 2
            37   33  31 1
            38   33  34 1 #Up
            39   33  35 1
            40   34  36 1
            41   34  37 1
            42   35  38 1
            43   38  39 1
            44   38  40 2
            45   39  41 1
            46   26  42 1 #Up
            47   29  42 1 #Up
            48   17   8 1
            49   43  44 1
            50   44  45 2
            51   45  46 1
            52   46  47 2
            53   43  47 1
            54   46  11 1
            55   48  44 1 #Up
            56   48  49 1
            57   49  50 1
            58   50  51 1
            59   51  52 1
            60   48  52 1
            61   52  53 1
            62   53  54 2
            63   55  53 1
            64   55  56 1 #Up
            65   56  57 1
            66   56  58 1
            67   55  59 1
            68   59  60 1
            69   60  61 1
            70   60  62 2
            71   61  63 1
            72   64  50 1
            73   65  64 1
            74   50  65 1
            75   66  67 1
            76   66  68 1
            77   66  69 2
///
ENTRY       D10600            Mixture   Drug
NAME        Dolutegravir, abacavir and lamivudine;
            Triumeq (TN)
COMPONENT   (Dolutegravir sodium [DR:D10113] | Dolutegravir [DR:D10066]), Abacavir sulfate [DR:D00891], Lamivudine [DR:D00353]
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
             DG02864  SLC47A1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AR13
            Product: D10600<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Dolutegravir is metabolized by UGT1A1 with some contribution from CYP3A4.
            Dolutegravir is an inhibitor of OCT2 and MATE1.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658]; CYP3A4 [HSA:1576]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244]
DBLINKS     PubChem: 254741562
///
ENTRY       D10601                      Drug
NAME        Pneumococcal 10-valent conjugate vaccine;
            Synflorix (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AL52
EFFICACY    Active immunization (pneumococcal)
INTERACTION  
DBLINKS     PubChem: 254741563
///
ENTRY       D10602            Mixture   Drug
NAME        Clindamycin phosphate and benzoyl peroxide;
            Duac (TN);
            Onexton (TN)
COMPONENT   (Clindamycin phosphate hydrate [DR:D10531] | Clindamycin phosphate [DR:D01073]), Benzoyl peroxide [DR:D03093]
REMARK      Therapeutic category: 2699
            ATC code: D10AE51 D10AF51
            Product: D10602<JP/US>
EFFICACY    Anti-acne
  DISEASE   Acne vulgaris [DS:H01445]
INTERACTION  
DBLINKS     CAS: 151864-03-8
            PubChem: 254741564
///
ENTRY       D10603                      Drug
NAME        Mite allergen extract
SOURCE      Dermatophagoides farinae [TAX:6954], Dermatophagoides pteronyssinus [TAX:6956]
REMARK      Therapeutic category: 4490
            ATC code: V01AA03
            Product: D10603<JP>
EFFICACY    Antiallergic
DBLINKS     PubChem: 254741565
///
ENTRY       D10604                      Drug
NAME        Binimetinib (JAN/USAN);
            Mektovi (TN)
FORMULA     C17H15BrF2N4O3
EXACT_MASS  440.0296
MOL_WEIGHT  441.2268
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EE03
            Product: D10604<JP/US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
  DISEASE   Melanoma (BRAF mutation positive) [DS:H00038]
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
  NETWORK   N10008  Kinase inhibitor to MEK downstream of BRAF mutation
INTERACTION  
DBLINKS     CAS: 606143-89-9
            PubChem: 254741566
            ChEBI: 145371
            PDB-CCD: QO7
ATOM        27
            1   C8y C    12.9500  -16.7300
            2   C8y C    12.9500  -18.1300
            3   C8x C    14.1624  -18.8300
            4   C8y C    15.3749  -18.1300
            5   C8y C    15.3749  -16.7300
            6   C8y C    14.1624  -16.0300
            7   N4y N    16.7064  -18.5626
            8   C8x C    17.5293  -17.4300
            9   N5x N    16.7064  -16.2974
            10  X   F    14.1624  -14.6302
            11  N1b N    11.7376  -16.0300
            12  C5a C    11.7376  -18.8300
            13  N1b N    10.5421  -18.1396
            14  O5a O    11.7375  -20.2298
            15  O2a O     9.3547  -18.8251
            16  C1b C     8.1635  -18.1371
            17  C1b C     6.9740  -18.8238
            18  O1a O     5.7839  -18.1365
            19  C8y C    11.7375  -14.6302
            20  C8x C    12.9667  -13.9202
            21  C8x C    12.9665  -12.5202
            22  C8y C    11.7539  -11.8204
            23  C8x C    10.5247  -12.5304
            24  C8y C    10.5249  -13.9304
            25  X   Br   11.7538  -10.4300
            26  X   F     9.2942  -14.6414
            27  C1a C    17.1375  -19.8894
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   24  26 1
            29    7  27 1
///
ENTRY       D10605                      Drug
NAME        Tenofovir alafenamide fumarate (USAN/JAN);
            Vemlidy (TN)
  ABBR      TAF
FORMULA     (C21H29N6O5P)2. C4H4O4
EXACT_MASS  1068.3984
MOL_WEIGHT  1069.004
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AF13
            Chemical structure group: DG01223
            Product (DG01223): D01982<JP/US> D10605<JP/US>
            Product (mixture): D10755<JP/US> D10835<JP/US> D10836<JP/US> D11039<JP/US> D11382<JP/US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   Chronic hepatitis B virus infection [DS:H00412]
COMMENT     Active form of prodrug: Tenofovir [CPD:C17407]
TARGET      HBV reverse transcriptase [KO:K21037]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     CAS: 1392275-56-7
            PubChem: 254741567
            ChEBI: 90923
ATOM        74
            1   N5x N    28.2100  -13.7900
            2   C8x C    28.2100  -15.2600
            3   N5x N    27.0200  -15.9600
            4   C8y C    25.8300  -15.2600
            5   C8y C    25.8300  -13.7900
            6   C8y C    27.0200  -13.0900
            7   N4y N    24.5000  -15.6800
            8   C8x C    23.7300  -14.5600
            9   N5x N    24.5000  -13.3700
            10  N1a N    27.0200  -11.7600
            11  C1b C    24.5000  -17.0800
            12  C1c C    23.3100  -17.7800
            13  O2a O    22.0500  -17.0800
            14  C1b C    21.0000  -17.7800
            15  P1a P    19.7400  -17.0800
            16  C1a C    23.3100  -19.1100
            17  O2b O    18.4800  -16.3800
            18  O3b O    20.4400  -15.8200
            19  N1b N    18.6200  -18.2700
            20  C8y C    17.0800  -16.3800
            21  C8x C    16.3800  -15.1900
            22  C8x C    14.9800  -15.1900
            23  C8x C    14.2800  -16.3800
            24  C8x C    14.9800  -17.5700
            25  C8x C    16.3800  -17.5700
            26  C1c C    18.6200  -19.6700
            27  C7a C    17.4300  -20.3700
            28  C1a C    19.8100  -20.3700
            29  O7a O    16.2400  -19.6700
            30  O6a O    17.4300  -21.7700
            31  C1c C    15.0500  -20.3700
            32  C1a C    13.8600  -19.6700
            33  C1a C    15.0500  -21.7700
            34  C6a C    34.5800  -17.5000
            35  C2b C    35.7924  -18.2000
            36  O6a O    33.3676  -18.2000
            37  O6a O    34.5800  -16.1000
            38  C2b C    36.9879  -17.5096
            39  C6a C    38.1753  -18.1951
            40  O6a O    39.3665  -17.5071
            41  O6a O    38.1755  -19.5998
            42  N5x N    28.2100  -13.7900
            43  C8x C    28.2100  -15.2600
            44  N5x N    27.0200  -15.9600
            45  C8y C    25.8300  -15.2600
            46  C8y C    25.8300  -13.7900
            47  C8y C    27.0200  -13.0900
            48  N1a N    27.0200  -11.7600
            49  N5x N    24.5000  -13.3700
            50  C8x C    23.7300  -14.5600
            51  N4y N    24.5000  -15.6800
            52  C1b C    24.5000  -17.0800
            53  C1c C    23.3100  -17.7800
            54  O2a O    22.0500  -17.0800
            55  C1b C    21.0000  -17.7800
            56  P1a P    19.7400  -17.0800
            57  O2b O    18.4800  -16.3800
            58  C8y C    17.0800  -16.3800
            59  C8x C    16.3800  -15.1900
            60  C8x C    14.9800  -15.1900
            61  C8x C    14.2800  -16.3800
            62  C8x C    14.9800  -17.5700
            63  C8x C    16.3800  -17.5700
            64  O3b O    20.4400  -15.8200
            65  N1b N    18.6200  -18.2700
            66  C1c C    18.6200  -19.6700
            67  C7a C    17.4300  -20.3700
            68  O7a O    16.2400  -19.6700
            69  C1c C    15.0500  -20.3700
            70  C1a C    13.8600  -19.6700
            71  C1a C    15.0500  -21.7700
            72  O6a O    17.4300  -21.7700
            73  C1a C    19.8100  -20.3700
            74  C1a C    23.3100  -19.1100
BOND        77
            1    34  35 1
            2    34  36 1
            3    34  37 2
            4    35  38 2
            5    38  39 1
            6    39  40 1
            7    39  41 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    4   7 1
            15    7   8 1
            16    8   9 2
            17    5   9 1
            18    6  10 1
            19    7  11 1
            20   11  12 1
            21   12  13 1
            22   13  14 1
            23   14  15 1
            24   12  16 1 #Up
            25   15  17 1 #Up
            26   15  18 2
            27   15  19 1 #Down
            28   17  20 1
            29   20  21 2
            30   21  22 1
            31   22  23 2
            32   23  24 1
            33   24  25 2
            34   20  25 1
            35   19  26 1
            36   26  27 1
            37   26  28 1 #Up
            38   27  29 1
            39   27  30 2
            40   29  31 1
            41   31  32 1
            42   31  33 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   42  47 1
            49   45  51 1
            50   51  50 1
            51   50  49 2
            52   46  49 1
            53   47  48 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   53  74 1 #Up
            60   56  57 1 #Up
            61   56  64 2
            62   56  65 1 #Down
            63   57  58 1
            64   58  59 2
            65   59  60 1
            66   60  61 2
            67   61  62 1
            68   62  63 2
            69   58  63 1
            70   65  66 1
            71   66  67 1
            72   66  73 1 #Up
            73   67  68 1
            74   67  72 2
            75   68  69 1
            76   69  70 1
            77   69  71 1
BRACKET     1    11.2000  -23.2400   11.2000   -9.9400
            1    29.0500   -9.9400   29.0500  -23.2400
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  11  12  13  14  15  17
            1   20  21  22  23  24  25  18  19  26  27  29  31  32  33  30  28
            1   16
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            1   74
///
ENTRY       D10606                      Drug
NAME        Raloxifene hydrochloride hydrate (JAN)
FORMULA     C28H27NO4S. HCl. H2O
EXACT_MASS  527.1533
MOL_WEIGHT  528.0595
CLASS       Hormonal agent
             DG01619  Estrogen receptor antagonist/modulator
              DG01621  Selective estrogen receptor modulator
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      Therapeutic category: 3999
            ATC code: G03XC01
            Chemical structure group: DG00476
            Product (DG00476): D02217<JP/US> D10606<JP>
EFFICACY    Osteoporosis agent, Selective estrogen receptor modulator (SERM)
COMMENT     Benzothiophene derivative
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
INTERACTION  
DBLINKS     PubChem: 254741568
ATOM        36
            1   X   Cl   27.3700  -13.3000
            2   C8y C    18.6200  -17.5000
            3   C8x C    18.6200  -18.9000
            4   C8x C    19.8100  -19.6000
            5   C8y C    21.0700  -18.9000
            6   C8x C    21.0700  -17.5000
            7   C8x C    19.8100  -16.8000
            8   C5a C    17.4300  -16.8000
            9   C8y C    16.2400  -17.5000
            10  O5a O    17.4300  -15.4000
            11  O2a O    22.2600  -19.6000
            12  C1b C    23.4500  -18.9000
            13  C1b C    24.6400  -19.6000
            14  N1y N    25.8300  -18.9000
            15  C1x C    27.0900  -19.6000
            16  C1x C    28.3500  -18.9000
            17  C1x C    28.3500  -17.5000
            18  C1x C    27.1600  -16.8000
            19  C1x C    25.8300  -17.5000
            20  C8y C    15.1200  -16.6600
            21  S2x S    14.0000  -17.4300
            22  C8y C    14.4200  -18.7600
            23  C8y C    15.7500  -18.7600
            24  C8x C    13.6500  -19.9500
            25  C8y C    14.3500  -21.2800
            26  C8x C    15.7500  -21.2800
            27  C8x C    16.4500  -20.0200
            28  C8y C    15.1200  -15.2600
            29  C8x C    13.9300  -13.1600
            30  C8x C    13.9300  -14.5600
            31  C8x C    16.3800  -14.5600
            32  C8x C    16.3800  -13.1600
            33  C8y C    15.1200  -12.4600
            34  O1a O    15.1200  -11.0600
            35  O1a O    13.6500  -22.4700
            36  O0  O    27.5800  -10.7800
BOND        38
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     8   9 1
            9     8  10 2
            10    5  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20    9  20 2
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    9  23 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   23  27 2
            30   20  28 1
            31   29  30 2
            32   30  28 1
            33   31  32 1
            34   32  33 2
            35   29  33 1
            36   33  34 1
            37   28  31 2
            38   25  35 1
///
ENTRY       D10607                      Drug
NAME        Aftobetin hydrochloride (USAN)
FORMULA     C26H32N2O5. HCl
EXACT_MASS  488.2078
MOL_WEIGHT  489.0036
REMARK      Chemical structure group: DG01822
EFFICACY    Diagnostic
COMMENT     Early detection of Alzheimer's disease
DBLINKS     CAS: 1353222-83-9
            PubChem: 254741569
ATOM        34
            1   C1x C     8.3300  -17.8500
            2   C1x C     8.3300  -19.2500
            3   C1x C     9.5900  -19.9500
            4   C1x C    10.7800  -19.2500
            5   N1y N    10.7800  -17.8500
            6   C1x C     9.5900  -17.1500
            7   C8y C    12.0400  -17.1500
            8   C8x C    13.2300  -17.8500
            9   C8y C    14.4900  -17.1500
            10  C8y C    14.4900  -15.6800
            11  C8x C    13.2300  -14.9800
            12  C8x C    12.0400  -15.6800
            13  C8x C    15.6800  -17.8500
            14  C8x C    16.9400  -17.1500
            15  C8y C    16.9400  -15.6800
            16  C8x C    15.6800  -14.9800
            17  C2b C    18.1300  -15.0500
            18  C2c C    19.3200  -15.7500
            19  C7a C    20.5100  -15.0500
            20  C3b C    19.3200  -17.1500
            21  N3a N    19.3200  -18.5500
            22  O7a O    21.7000  -15.7500
            23  O6a O    20.5100  -13.5800
            24  C1b C    22.8900  -15.0500
            25  C1b C    24.0800  -15.7500
            26  O2a O    25.2700  -15.0500
            27  C1b C    26.5300  -15.7500
            28  C1b C    27.7200  -15.0500
            29  O2a O    28.9100  -15.7500
            30  C1b C    30.1000  -15.0500
            31  C1b C    31.2900  -15.7500
            32  O2a O    32.4800  -15.0500
            33  C1a C    33.6700  -15.7500
            34  X   Cl   25.2700  -18.9700
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   10  16 1
            19   15  17 1
            20   17  18 2
            21   18  19 1
            22   18  20 1
            23   20  21 3
            24   19  22 1
            25   19  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
///
ENTRY       D10609                      Drug
NAME        Buparlisib hydrochloride (JAN/USAN)
FORMULA     C18H21F3N6O2. HCl
EXACT_MASS  446.1445
MOL_WEIGHT  446.8545
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG01823
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
DBLINKS     CAS: 1312445-63-8
            PubChem: 254741570
ATOM        30
            1   C1x C    15.2878  -12.0105
            2   C1x C    15.2878  -13.4071
            3   N1y N    16.4749  -14.1054
            4   C1x C    17.7319  -13.4071
            5   C1x C    17.7319  -12.0105
            6   O2x O    16.4749  -11.3121
            7   C8y C    16.4749  -15.5021
            8   N5x N    15.2878  -16.2004
            9   C8y C    15.2878  -17.5970
            10  C8x C    16.4749  -18.2954
            11  C8y C    17.7319  -17.5970
            12  N5x N    17.7319  -16.2004
            13  N1y N    14.1007  -18.2954
            14  C1x C    12.9136  -17.5970
            15  C1x C    11.6565  -18.2954
            16  O2x O    11.6565  -19.6920
            17  C1x C    12.8437  -20.3903
            18  C1x C    14.1007  -19.6920
            19  C8y C    18.9191  -18.2954
            20  C8y C    18.9191  -19.6920
            21  C8x C    20.1761  -20.3903
            22  C8y C    21.3632  -19.6920
            23  N5x N    21.3632  -18.2954
            24  C8x C    20.1761  -17.5970
            25  C1d C    17.7319  -20.3903
            26  N1a N    22.5503  -20.3903
            27  X   F    18.4319  -21.6027
            28  X   F    17.0319  -19.1778
            29  X   F    16.5195  -21.0903
            30  X   Cl   25.5531  -16.4099
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   22  26 1
            30   25  27 1
            31   25  28 1
            32   25  29 1
///
ENTRY       D10610                      Drug
NAME        Beclabuvir (USAN/INN)
FORMULA     C36H45N5O5S
EXACT_MASS  659.3141
MOL_WEIGHT  659.838
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      Chemical structure group: DG01824
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C infection
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 958002-33-0
            PubChem: 254741571
            PDB-CCD: 2N7
ATOM        47
            1   C8x C    18.4800  -14.3500
            2   C8y C    18.4800  -15.7500
            3   C8x C    19.6700  -16.4500
            4   C8y C    20.9300  -15.7500
            5   C8y C    20.9300  -14.3500
            6   C8x C    19.6700  -13.6500
            7   N4y N    22.2600  -16.1700
            8   C8y C    23.0300  -15.0500
            9   C8y C    22.2600  -13.9300
            10  C5a C    17.2900  -16.4500
            11  N1b N    16.1000  -15.7500
            12  O5a O    17.2900  -17.8500
            13  S4a S    14.9100  -16.4500
            14  O3c O    13.8600  -15.4700
            15  O3c O    15.8900  -17.4300
            16  N1c N    13.8600  -17.4300
            17  C1a C    12.5300  -17.0800
            18  C1a C    14.2800  -18.7600
            19  C8y C    24.4300  -15.0500
            20  C8y C    25.3400  -16.1700
            21  C1x C    22.4700  -17.5000
            22  C1y C    24.9900  -17.5000
            23  C1z C    23.7300  -18.1300
            24  C1y C    22.7500  -12.6000
            25  C1x C    24.1500  -12.3200
            26  C1x C    24.5700  -10.9900
            27  C1x C    23.6600   -9.9400
            28  C1x C    22.2600  -10.2200
            29  C1x C    21.7700  -11.5500
            30  C8x C    26.7400  -15.9600
            31  C8y C    27.2300  -14.6300
            32  C8x C    26.3200  -13.5100
            33  C8x C    24.9200  -13.7200
            34  C5a C    23.7300  -19.5300
            35  O5a O    22.5400  -20.2300
            36  O2a O    28.6300  -14.4200
            37  C1a C    29.4700  -15.5400
            38  C1x C    24.9200  -18.8300
            39  N1y N    28.2100  -22.6100
            40  C1x C    27.2300  -21.1400
            41  C1x C    27.2300  -22.1200
            42  C1y C    25.8300  -21.1400
            43  C1y C    25.7600  -22.1200
            44  N1y N    24.9900  -20.3000
            45  C1x C    24.8500  -21.7700
            46  C1x C    24.2900  -22.8200
            47  C1a C    29.2600  -23.5200
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    2  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   13  15 2
            16   13  16 1
            17   16  17 1
            18   16  18 1
            19   19  20 2
            20    7  21 1
            21   20  22 1
            22    8  19 1
            23   21  23 1
            24   22  23 1
            25    7   8 1
            26    9  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   20  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   19  33 1
            38   23  34 1
            39   34  35 2
            40   31  36 1
            41   36  37 1
            42   23  38 1 #Down
            43   22  38 1 #Down
            44   40  42 1
            45   41  43 1
            46   42  44 1
            47   42  45 1
            48   43  46 1
            49   43  44 1
            50   45  46 1
            51   39  40 1
            52   39  41 1
            53   39  47 1
            54   34  44 1
///
ENTRY       D10611                      Drug
NAME        Beclabuvir hydrochloride (JAN/USAN)
FORMULA     C36H45N5O5S. HCl
EXACT_MASS  695.2908
MOL_WEIGHT  696.2989
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      Chemical structure group: DG01824
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C infection
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 958002-36-3
            PubChem: 254741572
ATOM        48
            1   X   Cl   27.1545  -19.6770
            2   C8x C    13.0900  -12.3900
            3   C8y C    13.0900  -13.7900
            4   C8x C    14.2800  -14.4900
            5   C8y C    15.5400  -13.7900
            6   C8y C    15.5400  -12.3900
            7   C8x C    14.2800  -11.6900
            8   N4y N    16.8000  -14.2100
            9   C8y C    17.5700  -13.0900
            10  C8y C    16.8000  -11.9700
            11  C5a C    11.9000  -14.4900
            12  N1b N    10.7100  -13.7900
            13  O5a O    11.9000  -15.8900
            14  S4a S     9.5200  -14.4900
            15  O3c O     8.4700  -13.5100
            16  O3c O    10.5000  -15.4700
            17  N1c N     8.4700  -15.4700
            18  C1a C     7.1400  -15.1200
            19  C1a C     8.8900  -16.8000
            20  C8y C    18.9700  -13.0900
            21  C8y C    19.8800  -14.2100
            22  C1x C    17.0100  -15.5400
            23  C1y C    19.5300  -15.5400
            24  C1z C    18.2700  -16.1700
            25  C1y C    17.2900  -10.6400
            26  C1x C    18.6900  -10.3600
            27  C1x C    19.1100   -9.0300
            28  C1x C    18.2000   -7.9800
            29  C1x C    16.8000   -8.2600
            30  C1x C    16.3100   -9.5900
            31  C8x C    21.2800  -14.0000
            32  C8y C    21.7700  -12.6700
            33  C8x C    20.8600  -11.5500
            34  C8x C    19.4600  -11.7600
            35  C5a C    18.2700  -17.5700
            36  O5a O    17.0800  -18.2700
            37  O2a O    23.1700  -12.4600
            38  C1a C    24.0100  -13.5800
            39  C1x C    19.4600  -16.8700
            40  N1y N    22.7500  -20.5800
            41  C1x C    21.7700  -19.1100
            42  C1x C    21.7700  -20.0900
            43  C1y C    20.3700  -19.1100
            44  C1y C    20.3000  -20.0900
            45  N1y N    19.5300  -18.3400
            46  C1x C    19.3900  -19.7400
            47  C1x C    18.8300  -20.7900
            48  C1a C    23.8000  -21.4900
BOND        54
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     9  10 2
            9     6  10 1
            10    3  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   20  21 2
            20    8  22 1
            21   21  23 1
            22    9  20 1
            23   22  24 1
            24   23  24 1
            25    8   9 1
            26   10  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   25  30 1
            33   21  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   20  34 1
            38   24  35 1
            39   35  36 2
            40   32  37 1
            41   37  38 1
            42   24  39 1 #Down
            43   23  39 1 #Down
            44   41  43 1
            45   42  44 1
            46   43  45 1
            47   43  46 1
            48   44  47 1
            49   44  45 1
            50   46  47 1
            51   40  41 1
            52   40  42 1
            53   40  48 1
            54   35  45 1
///
ENTRY       D10612                      Drug
NAME        Benzhydrocodone (USAN/INN)
FORMULA     C25H25NO4
EXACT_MASS  403.1784
MOL_WEIGHT  403.4703
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Chemical structure group: DG01850
            Product (mixture): D11628<US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Active form of prodrug: Hydrocodone [DR:D08045]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1259440-61-3
            PubChem: 254741573
ATOM        30
            1   N1y N    22.7621  -15.4269
            2   C1a C    23.7991  -16.5332
            3   C8y C    18.1976  -11.5540
            4   C8y C    18.1976  -12.7988
            5   C8y C    19.3733  -13.4904
            6   C8y C    20.4799  -12.7988
            7   C8x C    20.4799  -11.5540
            8   C8x C    19.3733  -10.8624
            9   C1z C    19.3733  -14.8045
            10  C1y C    20.4799  -15.4961
            11  C1y C    21.6556  -14.8045
            12  C1x C    21.6556  -13.4904
            13  C1y C    18.1976  -15.4961
            14  C2y C    18.1976  -16.8102
            15  C2x C    19.3733  -17.5018
            16  C1x C    20.4799  -16.8102
            17  O2x O    17.2985  -14.1129
            18  O2a O    17.0218  -10.8624
            19  C1x C    20.3416  -13.9054
            20  C1x C    22.7623  -13.9054
            21  C1a C    15.8460  -11.4849
            22  O7a O    17.0218  -17.5018
            23  C7a C    17.0218  -18.8159
            24  C8y C    15.8460  -19.5075
            25  O6a O    18.1976  -19.5075
            26  C8x C    14.6703  -18.8159
            27  C8x C    13.4945  -19.5075
            28  C8x C    13.4945  -20.8907
            29  C8x C    14.6703  -21.5823
            30  C8x C    15.8460  -20.8907
BOND        35
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    6  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 1
            18    4  17 1
            19    3  18 1
            20    9  19 1 #Up
            21   20  19 1
            22   18  21 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
            26   24  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   24  30 1
            32   14  22 1
            33   13  17 1
            34    1  20 1
            35   11   1 1 #Up
///
ENTRY       D10613                      Drug
NAME        Bradanicline (USAN/INN)
FORMULA     C22H23N3O2
EXACT_MASS  361.179
MOL_WEIGHT  361.4369
REMARK      Chemical structure group: DG01849
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor agonist
COMMENT     Cognitive and memory enhancement
TARGET      CHRNA7 [HSA:1139] [KO:K04809]
DBLINKS     CAS: 639489-84-2
            PubChem: 254741574
ATOM        27
            1   C8y C    15.1159  -18.6257
            2   C8y C    15.8031  -19.8627
            3   C8x C    13.6727  -18.6257
            4   C8x C    12.9855  -19.8627
            5   C8x C    13.6727  -21.0996
            6   C8x C    15.1159  -21.0996
            7   C8x C    17.1775  -19.5878
            8   C8y C    17.3836  -18.1447
            9   O2x O    16.0780  -17.5262
            10  C5a C    18.5519  -17.3888
            11  O5a O    18.5519  -16.0144
            12  N1b N    19.7888  -18.1447
            13  C1x C    22.5365  -15.7395
            14  C1y C    21.6444  -16.3580
            15  C1y C    20.9571  -17.4575
            16  N1y N    23.1601  -16.0844
            17  C1x C    24.1870  -16.7016
            18  C1y C    22.5365  -16.9777
            19  C1x C    23.7034  -17.5936
            20  C1x C    23.1601  -14.4338
            21  C1b C    20.4541  -15.4646
            22  C8y C    20.4541  -14.0902
            23  C8x C    21.6608  -13.3934
            24  N5x N    21.6607  -12.0190
            25  C8x C    20.4702  -11.3319
            26  C8x C    19.2635  -12.0287
            27  C8x C    19.2637  -13.4031
BOND        31
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 1
            14   14  15 1
            15   14  16 1
            16   16  17 1
            17   15  18 1
            18   17  19 1
            19   18  19 1
            20   13  18 1
            21   16  20 1
            22   20  13 1
            23   15  12 1 #Up
            24   14  21 1 #Down
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   22  27 1
///
ENTRY       D10614                      Drug
NAME        Briciclib (USAN/INN)
FORMULA     C19H23O10PS
EXACT_MASS  474.075
MOL_WEIGHT  474.4187
REMARK      Chemical structure group: DG01851
EFFICACY    Antineoplastic
COMMENT     Briciclib binds to eIF4E, blocking cap-dependent translation of cyclin D1 and other cancer proteins (c-MYC, VEGF), leading to tumor cell death.
TARGET      EIF4E [HSA:1977] [KO:K03259]
DBLINKS     CAS: 865783-99-9
            PubChem: 254741575
ATOM        31
            1   C8y C    13.0989  -14.4298
            2   C8x C    13.0989  -15.8307
            3   C8y C    14.3121  -16.5312
            4   C8y C    15.5254  -15.8307
            5   C8y C    15.5254  -14.4298
            6   C8x C    14.3121  -13.7293
            7   O2a O    11.8857  -13.7293
            8   C1a C    10.6724  -14.4298
            9   O2a O    14.3121  -17.9321
            10  C1a C    13.0989  -18.6326
            11  O2a O    16.7386  -13.7293
            12  C1a C    16.7386  -12.3284
            13  C2b C    16.7386  -16.5312
            14  C2b C    17.9520  -15.8307
            15  S4a S    19.1652  -16.5312
            16  O3c O    18.1746  -17.5218
            17  C1b C    20.3776  -15.8312
            18  C8y C    21.5900  -16.5312
            19  O3c O    20.1551  -17.5212
            20  C8x C    21.5897  -17.9197
            21  C8x C    22.8020  -18.6199
            22  C8y C    24.0146  -17.9201
            23  C8y C    24.0149  -16.5317
            24  C8x C    22.8026  -15.8314
            25  O2a O    25.2270  -18.6201
            26  C1a C    26.4395  -17.9201
            27  O2b O    25.2273  -15.8317
            28  P1b P    25.2273  -14.4317
            29  O1c O    23.8273  -14.4317
            30  O1c O    26.6273  -14.4317
            31  O1c O    25.2273  -13.0317
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 1
            13    4  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   15  17 1
            18   17  18 1
            19   15  19 2
            20   18  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   18  24 1
            26   22  25 1
            27   25  26 1
            28   23  27 1
            29   27  28 1
            30   28  29 2
            31   28  30 1
            32   28  31 1
///
ENTRY       D10615                      Drug
NAME        Cobimetinib fumarate (USAN);
            Cobimetinib hemifumarate;
            Cotellic (TN)
FORMULA     (C21H21F3IN3O2)2. C4H4O4
EXACT_MASS  1178.1371
MOL_WEIGHT  1178.6922
CLASS       Antineoplastic
             DG03137  MEK inhibitor
REMARK      ATC code: L01EE02
            Chemical structure group: DG01825
            Product (DG01825): D10615<US>
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
  DISEASE   Melanoma (BRAF mutation positive) [DS:H00038]
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
  NETWORK   N10008  Kinase inhibitor to MEK downstream of BRAF mutation
INTERACTION  
DBLINKS     CAS: 1369665-02-0
            PubChem: 254741576
            ChEBI: 90853
ATOM        68
            1   C8x C     9.9388  -13.2290
            2   C8y C     9.9388  -14.6289
            3   C8y C    11.1287  -15.3288
            4   C8y C    12.3186  -14.6289
            5   C8y C    12.3186  -13.2290
            6   C8x C    11.1287  -12.5290
            7   C5a C    13.5785  -12.5290
            8   N1y N    14.7685  -13.2290
            9   O5a O    13.5785  -11.1291
            10  X   F    11.1287  -16.7287
            11  X   F     8.6789  -15.3288
            12  N1b N    13.5785  -15.3288
            13  C8y C    13.5785  -16.7287
            14  C8x C    12.3186  -17.4287
            15  C8x C    12.3186  -18.8286
            16  C8y C    13.5785  -19.5285
            17  C8x C    14.7685  -18.8286
            18  C8y C    14.7685  -17.4287
            19  X   F    16.0284  -16.7287
            20  X   I    13.5785  -20.9284
            21  C1x C    15.1184  -14.5589
            22  C1z C    16.5183  -14.2089
            23  C1x C    16.0984  -12.8790
            24  C1y C    17.7082  -14.9089
            25  N1x N    17.7082  -16.3088
            26  C1x C    18.8982  -17.0087
            27  C1x C    20.0881  -16.3088
            28  C1x C    20.0881  -14.9089
            29  C1x C    18.8982  -14.2089
            30  O1a O    16.5183  -15.6088
            31  O6a O    25.4782  -21.1384
            32  C6a C    26.6905  -20.4385
            33  C2b C    27.9029  -21.1384
            34  C2b C    29.1153  -20.4385
            35  C6a C    30.3276  -21.1384
            36  O6a O    30.3276  -22.5383
            37  O6a O    31.5399  -20.4385
            38  O6a O    26.6905  -19.0386
            39  C8x C     9.9388  -13.2290
            40  C8y C     9.9388  -14.6289
            41  C8y C    11.1287  -15.3288
            42  C8y C    12.3186  -14.6289
            43  C8y C    12.3186  -13.2290
            44  C8x C    11.1287  -12.5290
            45  C5a C    13.5785  -12.5290
            46  N1y N    14.7685  -13.2290
            47  C1x C    15.1184  -14.5589
            48  C1z C    16.5183  -14.2089
            49  C1x C    16.0984  -12.8790
            50  C1y C    17.7082  -14.9089
            51  N1x N    17.7082  -16.3088
            52  C1x C    18.8982  -17.0087
            53  C1x C    20.0881  -16.3088
            54  C1x C    20.0881  -14.9089
            55  C1x C    18.8982  -14.2089
            56  O1a O    16.5183  -15.6088
            57  O5a O    13.5785  -11.1291
            58  N1b N    13.5785  -15.3288
            59  C8y C    13.5785  -16.7287
            60  C8x C    12.3186  -17.4287
            61  C8x C    12.3186  -18.8286
            62  C8y C    13.5785  -19.5285
            63  C8x C    14.7685  -18.8286
            64  C8y C    14.7685  -17.4287
            65  X   F    16.0284  -16.7287
            66  X   I    13.5785  -20.9284
            67  X   F    11.1287  -16.7287
            68  X   F     8.6789  -15.3288
BOND        73
            1    31  32 1
            2    32  33 1
            3    33  34 2
            4    34  35 1
            5    35  36 1
            6    35  37 2
            7    32  38 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    5   7 1
            15    7   8 1
            16    7   9 2
            17    3  10 1
            18    2  11 1
            19    4  12 1
            20   12  13 1
            21   13  14 2
            22   14  15 1
            23   15  16 2
            24   16  17 1
            25   17  18 2
            26   13  18 1
            27   18  19 1
            28   16  20 1
            29    8  21 1
            30   21  22 1
            31   22  23 1
            32    8  23 1
            33   24  22 1 #Down
            34   24  25 1
            35   25  26 1
            36   26  27 1
            37   27  28 1
            38   28  29 1
            39   24  29 1
            40   22  30 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   43  45 1
            48   45  46 1
            49   45  57 2
            50   41  67 1
            51   40  68 1
            52   42  58 1
            53   58  59 1
            54   59  60 2
            55   60  61 1
            56   61  62 2
            57   62  63 1
            58   63  64 2
            59   59  64 1
            60   64  65 1
            61   62  66 1
            62   46  47 1
            63   47  48 1
            64   48  49 1
            65   46  49 1
            66   50  48 1 #Down
            67   50  51 1
            68   51  52 1
            69   52  53 1
            70   53  54 1
            71   54  55 1
            72   50  55 1
            73   48  56 1
BRACKET     1     6.0900  -22.4700    6.0900   -9.8700
            1    22.1200   -9.8700   22.1200  -22.4700
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8  21  22  23  24  25  26  27  28
            1   29  30   9  12  13  14  15  16  17  18  19  20  10  11
  REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
            1   55  56  57  58  59  60  61  62  63  64  65  66  67  68
///
ENTRY       D10616                      Drug
NAME        Dactolisib tosylate (USAN)
FORMULA     C30H23N5O. C7H8O3S
EXACT_MASS  641.2097
MOL_WEIGHT  641.7381
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG01826
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1028385-32-1
            PubChem: 254741577
ATOM        47
            1   C8y C    15.9600  -13.3000
            2   C8y C    15.9600  -11.8300
            3   C8x C    14.7700  -11.1300
            4   N5x N    13.5100  -11.8300
            5   C8y C    13.5100  -13.3000
            6   C8y C    14.7700  -14.0000
            7   C8x C    12.3200  -14.0000
            8   C8x C    12.3200  -15.3300
            9   C8y C    13.5100  -16.0300
            10  C8x C    14.7700  -15.3300
            11  C8y C    13.5100  -17.4300
            12  C8x C    12.3200  -18.1300
            13  C8y C    12.3200  -19.5300
            14  C8y C    13.5100  -20.2300
            15  N5x N    14.7700  -19.5300
            16  C8x C    14.7700  -18.1300
            17  C8x C    11.1300  -20.2300
            18  C8x C    11.1300  -21.6300
            19  C8x C    12.3200  -22.3300
            20  C8x C    13.5100  -21.6300
            21  N4y N    17.3600  -13.7200
            22  C8y C    18.1300  -12.5300
            23  N4y N    17.3600  -11.4100
            24  O5x O    19.5300  -12.5300
            25  C1a C    17.7100  -10.0800
            26  C8y C    17.9200  -14.9800
            27  C8x C    17.2200  -16.1700
            28  C8x C    17.9200  -17.4300
            29  C8y C    19.3200  -17.4300
            30  C8x C    20.0200  -16.2400
            31  C8x C    19.3200  -14.9800
            32  C1d C    19.9500  -18.6900
            33  C3b C    20.5100  -19.9500
            34  C1a C    18.7600  -19.3900
            35  C1a C    21.2100  -17.9900
            36  N3a N    21.0700  -21.2100
            37  C8y C    24.7286  -16.6731
            38  C8x C    23.5377  -17.3736
            39  C8x C    25.9897  -17.3736
            40  S4a S    24.7286  -15.2719
            41  C8x C    23.5377  -18.7748
            42  C8x C    25.9897  -18.7748
            43  O1d O    23.3275  -15.2719
            44  O1d O    26.1298  -15.2719
            45  O1d O    24.7286  -13.9408
            46  C8y C    24.7286  -19.4754
            47  C1a C    24.7286  -20.8765
BOND        52
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   14  20 1
            24    1  21 1
            25   21  22 1
            26   22  23 1
            27    2  23 1
            28   22  24 2
            29   23  25 1
            30   21  26 1
            31   26  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   29  32 1
            37   32  33 1
            38   32  34 1
            39   32  35 1
            40   33  36 3
            41   26  31 1
            42   37  38 1
            43   37  39 2
            44   37  40 1
            45   38  41 2
            46   39  42 1
            47   40  43 2
            48   40  44 2
            49   40  45 1
            50   41  46 1
            51   42  46 2
            52   46  47 1
///
ENTRY       D10617                      Drug
NAME        Dagrocorat (USAN/INN)
FORMULA     C29H29F3N2O2
EXACT_MASS  494.2181
MOL_WEIGHT  494.548
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor modulator
COMMENT     Treatment of rheumatoid arthritis, inflammatory diseases
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 1044535-52-5
            PubChem: 254741578
ATOM        36
            1   C1x C    14.5670  -18.2788
            2   C1z C    14.5670  -19.6794
            3   C1x C    15.7800  -20.3798
            4   C1y C    16.9931  -19.6794
            5   C1z C    16.9931  -18.2788
            6   C1x C    15.7800  -17.5784
            7   C1x C    18.2060  -20.3798
            8   C1x C    19.4191  -19.6794
            9   C8y C    19.4191  -18.2788
            10  C8y C    18.2060  -17.5784
            11  C8x C    20.6321  -17.5784
            12  C8y C    20.6321  -16.1778
            13  C8x C    19.4191  -15.4774
            14  C8x C    18.2060  -16.1778
            15  C1b C    16.9931  -16.8783
            16  C8y C    15.7801  -16.1780
            17  C8x C    15.7801  -14.7773
            18  C8x C    14.5670  -14.0770
            19  C8x C    13.3540  -14.7773
            20  C8x C    13.3540  -16.1780
            21  C8x C    14.5670  -16.8783
            22  C1d C    13.1663  -19.6794
            23  X   F    11.7656  -19.6794
            24  O1a O    14.5668  -21.2424
            25  C5a C    21.8451  -15.4774
            26  N1b N    21.8451  -14.0768
            27  C8y C    23.0581  -13.3764
            28  C8y C    24.2711  -14.0768
            29  C1a C    24.2711  -15.4774
            30  O5a O    23.0581  -16.1778
            31  N5x N    25.4841  -13.3764
            32  C8x C    25.4841  -11.9758
            33  C8x C    24.2711  -11.2754
            34  C8x C    23.0581  -11.9758
            35  X   F    13.1663  -18.2788
            36  X   F    13.1663  -21.0801
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17    5  15 1 #Down
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25    2  22 1
            26   22  23 1
            27    2  24 1 #Down
            28   12  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  30 2
            34   28  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   27  34 2
            39   22  35 1
            40   22  36 1
///
ENTRY       D10618                      Drug
NAME        Defactinib (USAN/INN)
FORMULA     C20H21F3N8O3S
EXACT_MASS  510.1409
MOL_WEIGHT  510.4928
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01827
EFFICACY    Antineoplastic, Focal adhesion kinase inhibitor
TARGET      PTK2B [HSA:2185] [KO:K05871]
INTERACTION  
DBLINKS     CAS: 1073154-85-4
            PubChem: 254741579
            PDB-CCD: 7KD
ATOM        35
            1   N1c N    10.6400  -14.9100
            2   N5x N     9.5200  -16.8700
            3   C8x C     9.5200  -18.2700
            4   C8x C    10.7324  -18.9700
            5   N5x N    11.9449  -18.2700
            6   C8y C    11.9449  -16.8700
            7   C8y C    10.7324  -16.1700
            8   C1b C    13.1573  -16.1700
            9   N1b N    14.3697  -16.8700
            10  C8y C    15.5822  -16.1700
            11  S4a S     9.4276  -14.2100
            12  C1a C    11.8524  -14.2100
            13  O3c O    10.1276  -12.9976
            14  O3c O     8.7276  -15.4224
            15  C1a C     8.2151  -13.5100
            16  N5x N    16.8153  -16.8822
            17  C8y C    18.0279  -16.1824
            18  N5x N    18.0281  -14.7824
            19  C8x C    16.7950  -14.0702
            20  C8y C    15.5824  -14.7700
            21  C1d C    14.3700  -14.0700
            22  X   F    15.0700  -12.8576
            23  X   F    13.6700  -15.2824
            24  X   F    13.1575  -13.3700
            25  N1b N    19.2403  -16.8824
            26  C8y C    20.4527  -16.1824
            27  C8x C    21.6503  -16.8738
            28  C8x C    22.8627  -16.1737
            29  C8y C    22.8626  -14.7737
            30  C8x C    21.6651  -14.0824
            31  C8x C    20.4527  -14.7824
            32  C5a C    24.0750  -14.0737
            33  N1b N    25.2875  -14.7737
            34  C1a C    26.4999  -14.0737
            35  O5a O    24.0750  -12.6737
BOND        37
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    1   7 1
            11    1  11 1
            12    1  12 1
            13   11  13 2
            14   11  14 2
            15   11  15 1
            16   10  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   10  20 2
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   17  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   26  31 2
            34   29  32 1
            35   32  33 1
            36   33  34 1
            37   32  35 2
///
ENTRY       D10619                      Drug
NAME        Defactinib hydrochloride (USAN)
FORMULA     C20H21F3N8O3S. HCl
EXACT_MASS  546.1176
MOL_WEIGHT  546.9537
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG01827
EFFICACY    Antineoplastic, Focal adhesion kinase inhibitor
TARGET      PTK2B [HSA:2185] [KO:K05871]
INTERACTION  
DBLINKS     CAS: 1073160-26-5
            PubChem: 254741580
ATOM        36
            1   N1c N    14.2800  -15.8900
            2   N5x N    13.1600  -17.8500
            3   C8x C    13.1600  -19.2500
            4   C8x C    14.4200  -19.9500
            5   N5x N    15.6100  -19.2500
            6   C8y C    15.6100  -17.8500
            7   C8y C    14.4200  -17.1500
            8   C1b C    16.8000  -17.1500
            9   N1b N    18.0600  -17.8500
            10  C8y C    19.2500  -17.1500
            11  S4a S    13.0900  -15.1200
            12  C1a C    15.5400  -15.1200
            13  O3c O    13.7900  -13.9300
            14  O3c O    12.3900  -16.3800
            15  C1a C    11.9000  -14.4200
            16  N5x N    20.5100  -17.8500
            17  C8y C    21.7000  -17.1500
            18  N5x N    21.7000  -15.7500
            19  C8x C    20.5100  -14.9800
            20  C8y C    19.2500  -15.7500
            21  C1d C    18.0600  -14.9800
            22  X   F    18.7600  -13.7900
            23  X   F    17.3600  -16.2400
            24  X   F    16.8000  -14.2800
            25  N1b N    22.9600  -17.8500
            26  C8y C    24.1500  -17.1500
            27  C8x C    25.3400  -17.8500
            28  C8x C    26.5300  -17.1500
            29  C8y C    26.5300  -15.7500
            30  C8x C    25.3400  -15.0500
            31  C8x C    24.1500  -15.7500
            32  C5a C    27.7900  -15.0500
            33  N1b N    28.9800  -15.7500
            34  C1a C    30.1700  -15.0500
            35  O5a O    27.7900  -13.5800
            36  X   Cl   32.4100  -17.7100
BOND        37
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    1   7 1
            11    1  11 1
            12    1  12 1
            13   11  13 2
            14   11  14 2
            15   11  15 1
            16   10  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   10  20 2
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   17  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   26  31 2
            34   29  32 1
            35   32  33 1
            36   33  34 1
            37   32  35 2
///
ENTRY       D10620                      Drug
NAME        Bimagrumab (JAN/USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SSYINWVRQA PGQGLEWMGT INPVSGSTSY
            AQKFQGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARGG WFDYWGQGTL VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSCDK THTCPPCPAP EAAGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG SYNYVNWYQQ HPGKAPKLMI YGVSKRPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC GTFAGGSYYG VFGGGTKLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H142-H198, H218-L216, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'142-H'198, H'218-L'216, H'259-H'319, H'365-H'423, L22-L90, L139-L198, L'22-L'90, L'139-L'198)
  TYPE      Peptide
EFFICACY    Activin receptor type-2 modulator
COMMENT     Monoclonal antibody
            Prevention and treatment of muscle wasting
TARGET      ACVR2A [HSA:92] [KO:K04670]
            ACVR2B [HSA:93] [KO:K13596]
DBLINKS     CAS: 1356922-05-8
            PubChem: 254741581
///
ENTRY       D10621                      Drug
NAME        Bococizumab (USAN/INN);
            Bococizumab (genetical recombination) (JAN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYYMHWVRQA PGQGLEWMGE ISPFGGRTNY
            NEKFKSRVTM TRDTSTSTVY MELSSLRSED TAVYYCARER PLYASDLWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSNFGTQTYT CNVDHKPSNT KVDKTVERKC CVECPPCPAP PVAGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTFRVV
            SVLTVVHQDW LNGKEYKCKV SNKGLPSSIE KTISKTKGQP REPQVYTLPP SREEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPMLDSDGS FFLYSKLTVD KSRWQQGNVF
            SCSVMHEALH NHYTQKSLSL SPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIS SALAWYQQKP GKAPKLLIYS ASYRYTGVPS
            RFSGSGSGTD FTFTISSLQP EDIATYYCQQ RYSLWRTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H132-L214, H145-H201, H220-H'220, H224-H'224, H227-H'227, H258-H318, H364-H422, H'22-H'96, H'132-L'214, H'145-H'201, H'258-H'318, H'364-H'422, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG03128  Anti-PCSK9 antibody and siRNA
EFFICACY    Antihyperlipidemic, Anti-PCSK9 antibody
COMMENT     Monoclonal antibody
            Treatment of dyslipidemia
TARGET      PCSK9 [HSA:255738] [KO:K13050]
DBLINKS     CAS: 1407495-02-6
            PubChem: 254741582
///
ENTRY       D10622                      Drug
NAME        Deleobuvir sodium (JAN/USAN)
FORMULA     C34H32BrN6O3. Na
EXACT_MASS  674.1617
MOL_WEIGHT  675.55
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
REMARK      Chemical structure group: DG01828
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C infection
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1370023-80-5
            PubChem: 254741583
ATOM        45
            1   C8y C     9.5200  -15.3300
            2   C8y C     9.5200  -16.8000
            3   C8x C    10.7100  -17.5000
            4   C8x C    11.9700  -16.8000
            5   C8y C    11.9700  -15.3300
            6   C8x C    10.7100  -14.6300
            7   N4y N     8.1900  -14.9100
            8   C8y C     7.3500  -16.1000
            9   C8y C     8.1900  -17.2200
            10  C8y C     5.9500  -16.1000
            11  N5x N     5.2500  -14.8400
            12  C8x C     3.8500  -14.8400
            13  C8y C     3.1500  -16.1000
            14  C8x C     3.8500  -17.2900
            15  N5x N     5.2500  -17.2900
            16  X   Br    1.7500  -16.1000
            17  C1y C     7.7700  -18.5500
            18  C1x C     6.4400  -18.9700
            19  C1x C     6.4400  -20.3700
            20  C1x C     7.7700  -20.7900
            21  C1x C     8.6100  -19.6700
            22  C1a C     7.7700  -13.5800
            23  C5a C    13.2300  -14.6300
            24  N1b N    14.4200  -15.3300
            25  O5a O    13.2300  -13.2300
            26  C1z C    15.6100  -14.6300
            27  C8y C    16.8000  -15.3300
            28  C1x C    14.7000  -13.6500
            29  C1x C    16.6600  -13.7200
            30  C1x C    15.6800  -12.6700
            31  C8y C    18.9700  -14.6300
            32  C8y C    18.9700  -16.1000
            33  C8x C    20.1600  -16.8000
            34  C8x C    21.4200  -16.1000
            35  C8y C    21.4200  -14.6300
            36  C8x C    20.1600  -13.9300
            37  N5x N    17.6400  -14.2100
            38  N4y N    17.6400  -16.5200
            39  C1a C    17.2200  -17.8500
            40  C2b C    22.6100  -13.9300
            41  C2b C    23.8000  -14.6300
            42  C6a C    25.0600  -13.9300
            43  O6a O    26.2500  -14.6300 #-
            44  O6a O    25.0600  -12.4600
            45  Z   Na   28.2100  -14.1400 #+
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19    9  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25    7  22 1
            26    5  23 1
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   26  27 1
            31   28  26 1
            32   29  30 1
            33   28  30 1
            34   26  29 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   31  37 1
            42   37  27 2
            43   32  38 1
            44   38  39 1
            45   38  27 1
            46   35  40 1
            47   40  41 2
            48   41  42 1
            49   42  43 1
            50   42  44 2
///
ENTRY       D10623                      Drug
NAME        Dianhydrogalactitol (USAN/INN)
FORMULA     C6H10O4
EXACT_MASS  146.0579
MOL_WEIGHT  146.1412
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01725  Epoxide
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 23261-20-3
            PubChem: 254741584
ATOM        10
            1   O2x O     6.7200  -10.5700
            2   C1x C     6.0200  -11.7824
            3   C1y C     7.4200  -11.7824
            4   C1c C     8.6324  -12.4824
            5   C1c C     9.8449  -11.7824
            6   O1a O     8.6324  -13.8824
            7   C1y C    11.0573  -12.4824
            8   C1x C    12.4573  -12.4824
            9   O2x O    11.7573  -13.6949
            10  O1a O     9.8449  -10.3824
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   3 1
            4     3   4 1
            5     4   5 1
            6     4   6 1 #Up
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    8   9 1
            11    5  10 1 #Down
///
ENTRY       D10624                      Drug
NAME        Doravirine (JAN/USAN/INN);
            Pifeltro (TN)
  ABBR      DOR
FORMULA     C17H11ClF3N5O3
EXACT_MASS  425.0503
MOL_WEIGHT  425.7492
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AG06
            Product: D10624<JP/US>
            Product (mixture): D11396<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1338225-97-0
            PubChem: 254741585
            PDB-CCD: 2KW
ATOM        29
            1   C8x C    14.2557  -16.0257
            2   C8y C    14.2557  -17.3764
            3   C8x C    15.4254  -18.0516
            4   C8y C    16.5951  -17.3764
            5   C8x C    16.5951  -16.0257
            6   C8y C    15.4254  -15.3504
            7   X   Cl   15.4254  -13.9997
            8   O2a O    17.7648  -18.0516
            9   C8y C    18.9346  -17.3764
            10  C8y C    20.0898  -18.0434
            11  C8x C    21.2596  -17.3683
            12  C8x C    21.2597  -16.0176
            13  N4y N    20.1044  -15.3505
            14  C8y C    18.9347  -16.0257
            15  C1d C    20.0898  -19.3941
            16  X   F    18.7392  -19.3941
            17  X   F    21.4405  -19.3941
            18  X   F    20.0898  -20.7447
            19  C1b C    20.1044  -13.9998
            20  O5x O    17.7650  -15.3504
            21  C3b C    13.0717  -18.0599
            22  N3a N    11.8872  -18.7438
            23  C8y C    21.3168  -13.2998
            24  N4y N    22.6234  -13.8818
            25  C8y C    23.5807  -12.8191
            26  N4x N    22.8658  -11.5802
            27  N5x N    21.4666  -11.8773
            28  C1a C    22.9857  -15.2341
            29  O5x O    24.9330  -13.1814
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   10  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   13  19 1
            21   14  20 2
            22    2  21 1
            23   21  22 3
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   23  27 2
            30   24  28 1
            31   25  29 2
///
ENTRY       D10625                      Drug
NAME        Elbasvir (JAN/USAN/INN);
            Erelsa (TN)
  ABBR      EBR
FORMULA     C49H55N9O7
EXACT_MASS  881.4224
MOL_WEIGHT  882.0171
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AP10
            Product (mixture): D10778<US>
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of Hepatis C
TARGET      HCV NS5A [KO:K22275]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCG2 [HSA:9429], ABCB1 [HSA:5243]
DBLINKS     CAS: 1370468-36-2
            PubChem: 254741586
            ChEBI: 132967
ATOM        65
            1   C1y C    13.2300  -23.8000
            2   N1y N    11.9000  -24.2200
            3   C1x C    11.9000  -25.6200
            4   C1x C    13.2300  -26.0400
            5   C1x C    14.0700  -24.9200
            6   C8y C    14.9800  -20.5800
            7   C8x C    13.6500  -20.1600
            8   N5x N    12.8100  -21.3500
            9   C8y C    13.6500  -22.4700
            10  N4x N    14.9800  -22.0500
            11  C8y C    16.1000  -19.8800
            12  C8x C    17.2900  -20.5800
            13  C8x C    18.5500  -19.8800
            14  C8y C    18.5500  -18.4800
            15  C8y C    17.3600  -17.7800
            16  C8x C    16.1000  -18.4800
            17  N4y N    19.5300  -17.5700
            18  C8y C    18.9700  -16.3100
            19  C8x C    17.6400  -16.4500
            20  C1y C    20.9300  -17.7100
            21  O2x O    21.7700  -16.5900
            22  C8y C    21.2100  -15.3300
            23  C8y C    19.8100  -15.1200
            24  C8x C    22.0500  -14.1400
            25  C8y C    21.4900  -12.9500
            26  C8x C    20.0900  -12.8100
            27  C8x C    19.2500  -13.8600
            28  C8y C    21.4900  -18.9700
            29  C8x C    22.8900  -19.1100
            30  C8x C    20.7200  -20.0900
            31  C8x C    21.2800  -21.3500
            32  C8x C    22.6800  -21.5600
            33  C8x C    23.4500  -20.3700
            34  C2y C    22.4700  -11.9700
            35  C1x C    23.8700  -12.1800
            36  N2x N    24.5000  -10.9200
            37  C2y C    23.5200   -9.9400
            38  N2x N    22.2600  -10.5700
            39  C1y C    23.8700   -8.6100
            40  N1y N    25.1300   -8.0500
            41  C1x C    25.1300   -6.6500
            42  C1x C    23.7300   -6.3000
            43  C1x C    22.9600   -7.4900
            44  C5a C    10.7100  -23.5200
            45  C1c C     9.5200  -24.2200
            46  O5a O    10.7100  -22.1200
            47  N1b N     8.3300  -23.5200
            48  C1c C     9.5200  -25.6200
            49  C1a C    10.7100  -26.3200
            50  C1a C     8.3300  -26.3200
            51  C7a C     7.1400  -24.2200
            52  O6a O     5.9500  -23.5200
            53  O7a O     7.1400  -25.6200
            54  C1a C     5.9500  -26.3200
            55  C5a C    26.3200   -8.7500
            56  C1c C    27.5100   -8.0500
            57  O5a O    26.3200  -10.1500
            58  N1b N    28.7281   -8.7401
            59  C1c C    27.4986   -6.6500
            60  C1a C    26.2892   -5.9648
            61  C1a C    28.7138   -5.9352
            62  C7a C    29.9095   -8.0450
            63  O6a O    31.1149   -8.7280
            64  O7a O    29.8981   -6.6500
            65  C1a C    31.1083   -5.9603
BOND        73
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    6  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   22  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   23  27 1
            32   28  29 1
            33   28  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   29  33 2
            38   20  28 1 #Up
            39   25  34 1
            40   34  35 1
            41   35  36 1
            42   36  37 2
            43   37  38 1
            44   34  38 2
            45    1   9 1 #Down
            46   39  40 1
            47   40  41 1
            48   41  42 1
            49   42  43 1
            50   39  43 1
            51   39  37 1 #Down
            52   44   2 1
            53   44  45 1
            54   44  46 2
            55   45  47 1 #Down
            56   45  48 1
            57   48  49 1
            58   48  50 1
            59   47  51 1
            60   51  52 2
            61   51  53 1
            62   53  54 1
            63   40  55 1
            64   55  56 1
            65   55  57 2
            66   56  58 1 #Down
            67   56  59 1
            68   59  60 1
            69   59  61 1
            70   58  62 1
            71   62  63 2
            72   62  64 1
            73   64  65 1
///
ENTRY       D10626                      Drug
NAME        Encenicline (USAN/INN)
FORMULA     C16H17ClN2OS
EXACT_MASS  320.075
MOL_WEIGHT  320.837
REMARK      Chemical structure group: DG01852
EFFICACY    Antipsychotic, Nootropic, Nicotinic acetylcholine receptor partial agonist
COMMENT     Treatment of cognitive disorders
TARGET      CHRNA7 [HSA:1139] [KO:K04809]
DBLINKS     CAS: 550999-75-2
            PubChem: 254741587
            PDB-CCD: I33
ATOM        21
            1   C1x C    23.1498  -14.9647
            2   C1y C    21.0774  -18.0400
            3   C8x C    12.7379  -16.1677
            4   C8x C    12.7379  -17.5286
            5   C8x C    13.8947  -18.2090
            6   C8y C    15.0513  -17.5286
            7   C8y C    15.0513  -16.1677
            8   C8y C    13.8947  -15.4873
            9   X   Cl   13.8947  -14.1945
            10  C8x C    16.3457  -17.9491
            11  C8y C    17.0926  -16.9162
            12  C5a C    18.3874  -16.9162
            13  N1b N    19.5440  -18.0730
            14  O5a O    18.9997  -15.6234
            15  S2x S    16.3457  -15.7472
            16  C1x C    21.7459  -16.9489
            17  N1y N    23.1712  -16.4810
            18  C1y C    22.6363  -17.4934
            19  C1x C    24.5298  -17.1495
            20  C1x C    24.1284  -18.2288
            21  C1x C    22.6363  -15.8889
BOND        24
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     8   9 1
            8     6  10 1
            9    11  12 1
            10   12  13 1
            11   12  14 2
            12   10  11 2
            13   11  15 1
            14    7  15 1
            15    2  13 1 #Up
            16    2  16 1
            17   16  17 1
            18    2  18 1
            19   17  19 1
            20   18  20 1
            21   19  20 1
            22    1  17 1
            23   18  21 1
            24    1  21 1
///
ENTRY       D10627                      Drug
NAME        Esketamine hydrochloride (JAN/USAN);
            Spravato (TN)
FORMULA     C13H16ClNO. HCl
EXACT_MASS  273.0687
MOL_WEIGHT  274.1862
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      ATC code: N01AX14 N06AX27
            Chemical structure group: DG01829
            Product (DG01829): D10627<US>
EFFICACY    Antidepressant, NMDA receptor antagonist
COMMENT     Treatment of depression
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
METABOLISM  Enzyme: CYP2B6 [HSA:1555], CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559], CYP2C19 [HSA:1557], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 33643-47-9
            PubChem: 254741588
ATOM        17
            1   C1z C    18.4150  -16.0505
            2   C8y C    17.2286  -16.7484
            3   C5x C    19.8108  -16.0505
            4   C1x C    17.7171  -14.8640
            5   N1b N    19.1129  -17.2369
            6   C8y C    15.9723  -16.0505
            7   C8x C    17.2286  -18.1442
            8   C1x C    20.5088  -14.7942
            9   O5x O    20.5088  -17.2369
            10  C1x C    18.4150  -13.6078
            11  C1a C    18.4150  -18.4932
            12  C8x C    14.7859  -16.7484
            13  X   Cl   15.9723  -14.6547
            14  C8x C    15.9723  -18.8421
            15  C1x C    19.8108  -13.6078
            16  C8x C    14.7859  -18.1442
            17  X   Cl   22.5337  -16.6801
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       D10628                      Drug
NAME        Esuberaprost (USAN/INN)
FORMULA     C24H30O5
EXACT_MASS  398.2093
MOL_WEIGHT  398.492
REMARK      Chemical structure group: DG01839
EFFICACY    Antihypertensive, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
            Treatment of pulmonary arterial hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
DBLINKS     CAS: 94132-88-4
            PubChem: 254741589
ATOM        29
            1   C1y C    15.0500  -20.0200
            2   C1b C    21.0000  -20.8600
            3   C3b C    22.2600  -20.0900
            4   C3b C    23.5200  -19.2500
            5   C2b C    16.1000  -20.8600
            6   C2b C    17.4300  -20.0900
            7   C1c C    18.6200  -20.8600
            8   O1a O    18.6200  -22.2600
            9   C1c C    19.8100  -20.0900
            10  C1a C    19.8100  -19.0400
            11  C1y C    15.0500  -18.6200
            12  C1y C    13.7200  -18.2000
            13  C1x C    12.8800  -19.3200
            14  C1y C    13.7200  -20.4400
            15  O1a O    13.3700  -21.8400
            16  C1a C    25.2000  -18.2000
            17  C8y C    15.8900  -17.5000
            18  C8y C    15.0500  -16.3800
            19  O2x O    13.7200  -16.8000
            20  C8x C    17.2900  -17.3600
            21  C8x C    17.8500  -16.0300
            22  C8x C    17.0100  -14.9100
            23  C8y C    15.6100  -15.0500
            24  C1b C    14.7700  -13.9300
            25  C1b C    13.3700  -13.9300
            26  C1b C    12.6000  -12.8576
            27  C6a C    11.2000  -12.8576
            28  O6a O    10.2200  -11.6451
            29  O6a O    10.5000  -14.0700
BOND        31
            1     2   3 1
            2     3   4 3
            3     5   6 2
            4     6   7 1
            5     7   8 1 #Down
            6     7   9 1
            7     2   9 1
            8     9  10 1 #Up
            9     1   5 1 #Up
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  14 1
            15   14  15 1 #Down
            16    4  16 1
            17   17  18 1
            18   18  19 1
            19   11  17 1 #Down
            20   12  19 1 #Down
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D10629                      Drug
NAME        Etiguanfacine (USAN/INN)
FORMULA     C12H13Cl2N3O3
EXACT_MASS  317.0334
MOL_WEIGHT  318.1559
EFFICACY    alpha2-Adrenergic receptor agonist
COMMENT     Treatment of ADHD
DBLINKS     CAS: 1346686-31-4
            PubChem: 254741590
ATOM        20
            1   C8x C    25.7050  -17.4909
            2   C8x C    25.6892  -16.0910
            3   C8y C    24.4690  -15.4047
            4   C8y C    23.2645  -16.1183
            5   C8y C    23.2103  -17.5183
            6   C8x C    24.5006  -18.2045
            7   C1b C    22.0443  -15.4321
            8   C5a C    20.8398  -16.1457
            9   N1b N    19.6195  -15.4594
            10  C2c C    18.4151  -16.1730
            11  N1b N    17.1949  -15.4867
            12  C7a C    15.9904  -16.2003
            13  O7a O    14.7701  -15.5141
            14  C1b C    13.5656  -16.2277
            15  C1a C    12.3454  -15.5414
            16  O5a O    20.8556  -17.5456
            17  N2a N    18.4309  -17.5729
            18  O6a O    15.9361  -17.6003
            19  X   Cl   22.0758  -18.2319
            20  X   Cl   24.4532  -14.0048
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    8  16 2
            17   10  17 2
            18   12  18 2
            19    5  19 1
            20    3  20 1
///
ENTRY       D10630                      Drug
NAME        Fedratinib (USAN/INN)
FORMULA     C27H36N6O3S
EXACT_MASS  524.257
MOL_WEIGHT  524.6781
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02950  FMO3 substrate
REMARK      ATC code: L01EJ02
            Chemical structure group: DG02968
            Product (DG02968): D11296<US>
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
TARGET      JAK2 [HSA:3717] [KO:K04447]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], FMO3 [HSA:2328]
INTERACTION  
DBLINKS     CAS: 936091-26-8
            PubChem: 254741591
            PDB-CCD: 2TA
ATOM        37
            1   C8y C    13.1882  -18.5864
            2   C8x C    13.1882  -19.9592
            3   C8x C    14.3769  -20.6455
            4   C8x C    15.5659  -19.9592
            5   C8y C    15.5659  -18.5864
            6   C8x C    14.3769  -17.9000
            7   N1b N    16.7547  -17.9000
            8   S4a S    11.9993  -17.9000
            9   N1b N    10.8105  -17.2136
            10  O3c O    11.3130  -19.0888
            11  O3c O    12.6857  -16.7111
            12  C8y C    16.7547  -16.5273
            13  N5x N    17.9455  -15.8397
            14  C8y C    17.9455  -14.4669
            15  N5x N    16.7566  -13.7806
            16  C8x C    15.5659  -14.4681
            17  C8y C    15.5659  -15.8408
            18  C1a C    14.3769  -16.5273
            19  N1b N    19.1344  -13.7806
            20  C8y C    20.3232  -14.4669
            21  C8x C    20.3232  -15.8408
            22  C8x C    21.5121  -16.5273
            23  C8y C    22.7010  -15.8408
            24  C8x C    22.7010  -14.4669
            25  C8x C    21.5121  -13.7806
            26  O2a O    23.8897  -16.5273
            27  C1b C    25.0786  -15.8408
            28  C1b C    25.0786  -14.4681
            29  C1d C     9.6217  -16.4573
            30  C1a C    10.2375  -15.4084
            31  C1a C     8.5027  -15.7708
            32  C1a C     8.9217  -17.6697
            33  N1y N    26.2911  -13.7681
            34  C1x C    27.6024  -14.3517
            35  C1x C    28.5627  -13.2849
            36  C1x C    27.8448  -12.0419
            37  C1x C    26.4409  -12.3406
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    7  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31    9  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   28  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  37 1
///
ENTRY       D10631                      Drug
NAME        Fevipiprant (JAN/USAN/INN)
FORMULA     C19H17F3N2O4S
EXACT_MASS  426.0861
MOL_WEIGHT  426.4095
EFFICACY    Antiasthmatic, Anti-inflammatory, Prostaglandin D2 receptor antagonist
COMMENT     Treatment of asthma, allergic rhinitis
TARGET      PTGDR [HSA:5729] [KO:K04332]
DBLINKS     CAS: 872365-14-5
            PubChem: 254741592
            PDB-CCD: FSY
ATOM        29
            1   C8x C    13.1918  -16.6323
            2   C8x C    13.1918  -18.0414
            3   C8x C    14.3896  -18.7460
            4   C8y C    15.6578  -18.0414
            5   C8y C    15.6578  -16.6323
            6   N5x N    14.3896  -15.9277
            7   C8y C    16.9965  -18.4642
            8   C8y C    17.7715  -17.3369
            9   N4y N    16.9965  -16.2096
            10  C1b C    17.3487  -14.8709
            11  C8y C    18.6874  -14.4481
            12  C8x C    19.6738  -15.4345
            13  C8x C    21.0125  -15.0823
            14  C8y C    21.4352  -13.7436
            15  C8x C    20.4488  -12.7572
            16  C8y C    19.0397  -13.1095
            17  C1d C    18.0533  -12.1231
            18  X   F    18.4056  -10.7844
            19  X   F    17.0669  -11.1367
            20  X   F    16.7146  -12.4754
            21  S4a S    22.7739  -13.3913
            22  C1a C    24.1126  -12.9686
            23  O3c O    22.4216  -11.9822
            24  O3c O    23.1262  -14.7300
            25  C1a C    19.1806  -17.3369
            26  C1b C    17.3487  -19.8028
            27  C6a C    18.6874  -20.2256
            28  O6a O    19.8852  -19.5210
            29  O6a O    19.0397  -21.5643
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23   14  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 2
            27    8  25 1
            28    7  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D10632                      Drug
NAME        Filociclovir (USAN/INN)
FORMULA     C11H13N5O3
EXACT_MASS  263.1018
MOL_WEIGHT  263.2526
EFFICACY    Antiviral, DNA polymerase inhibitor
COMMENT     Acyclovir type
            Prevention and treatment of cytomegalovirus infections
TARGET      HCMV DNA polymerase [KO:K18964]
DBLINKS     CAS: 632325-71-4
            PubChem: 254741593
ATOM        19
            1   N4y N    21.2100  -17.7800
            2   C8y C    22.4700  -17.2900
            3   C8y C    22.4700  -15.8900
            4   N5x N    21.1400  -15.4700
            5   C8x C    20.3700  -16.6600
            6   N5x N    23.7300  -17.9900
            7   C8y C    24.9200  -17.2900
            8   N4x N    24.9200  -15.8900
            9   C8y C    23.6600  -15.1200
            10  O5x O    23.6600  -13.7200
            11  N1a N    26.1800  -17.9200
            12  C2b C    20.5100  -18.9000
            13  C2y C    19.1100  -19.1100
            14  C1z C    17.9200  -18.4100
            15  C1x C    17.9200  -19.8100
            16  C1b C    17.5000  -17.1500
            17  O1a O    18.4800  -16.1700
            18  C1b C    16.5900  -17.9200
            19  O1a O    15.8900  -16.7300
BOND        21
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   13  15 1
            17   14  15 1
            18   14  16 1
            19   16  17 1
            20   14  18 1
            21   18  19 1
///
ENTRY       D10633                      Drug
NAME        Finerenone (JAN/USAN/INN);
            Kerendia (TN)
FORMULA     C21H22N4O3
EXACT_MASS  378.1692
MOL_WEIGHT  378.4244
CLASS       Cardiovascular agent
             DG01885  Potassium-sparing diuretic
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 2190
            ATC code: C03DA05
            Product: D10633<JP/US>
EFFICACY    Diuretic, Aldosterone antagonist
  DISEASE   Chronic kidney disease associated with type 2 diabetes [DS:H01456]
COMMENT     Treatment of chronic heart failure and diabetic nephropathy
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 1050477-31-0
            PubChem: 254741594
ATOM        28
            1   C8x C    15.0895  -12.3379
            2   N5x N    15.0895  -13.7090
            3   C8y C    16.2767  -14.3945
            4   C8y C    17.4642  -13.7090
            5   C8y C    17.4642  -12.3379
            6   C8y C    16.2767  -11.6524
            7   C1y C    18.6515  -14.3945
            8   C2y C    19.8388  -13.7090
            9   C2y C    19.8388  -12.3379
            10  N1x N    18.6515  -11.6524
            11  C1a C    16.2767  -10.2814
            12  C1a C    21.0262  -11.6524
            13  O2a O    16.2767  -15.7655
            14  C5a C    21.0262  -14.3945
            15  N1a N    22.2135  -13.7090
            16  O5a O    21.0262  -15.6969
            17  C8y C    18.6515  -16.5880
            18  C8x C    17.4662  -17.2724
            19  C8x C    17.4662  -18.6434
            20  C8y C    18.6534  -19.3289
            21  C8x C    19.8388  -18.6446
            22  C8y C    19.8388  -17.2736
            23  O2a O    21.0260  -16.6687
            24  C1a C    22.2599  -17.3078
            25  C3b C    18.6534  -20.7000
            26  N3a N    18.6534  -22.0710
            27  C1b C    15.0960  -16.4473
            28  C1a C    15.0960  -17.8473
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13    9  12 1
            14    3  13 1
            15    8  14 1
            16   14  15 1
            17   14  16 2
            18    7  17 1 #Up
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1
            28   25  26 3
            29   13  27 1
            30   27  28 1
///
ENTRY       D10634                      Drug
NAME        Fosdagrocorat (USAN/INN)
FORMULA     C29H30F3N2O5P
EXACT_MASS  574.1844
MOL_WEIGHT  574.5279
EFFICACY    Anti-inflammatory, Antirheumatic, Glucocorticoid receptor agonist
COMMENT     Treatment of rheumatoid arthritis, inflammatory diseases
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 1044535-58-1
            PubChem: 254741595
ATOM        40
            1   C1x C    16.9400  -18.7600
            2   C1z C    16.9400  -20.1600
            3   C1x C    18.2000  -20.8600
            4   C1y C    19.3900  -20.1600
            5   C1z C    19.3900  -18.7600
            6   C1x C    18.2000  -18.0600
            7   C1x C    20.5800  -20.8600
            8   C1x C    21.8400  -20.1600
            9   C8y C    21.8400  -18.7600
            10  C8y C    20.5800  -18.0600
            11  C8x C    23.0300  -18.0600
            12  C8y C    23.0300  -16.6600
            13  C8x C    21.8400  -15.9600
            14  C8x C    20.5800  -16.6600
            15  C1b C    19.3900  -17.3600
            16  C8y C    18.2000  -16.6600
            17  C8x C    18.2000  -15.2600
            18  C8x C    16.9400  -14.5600
            19  C8x C    15.7500  -15.2600
            20  C8x C    15.7500  -16.6600
            21  C8x C    16.9400  -17.3600
            22  C1d C    15.5400  -20.1600
            23  X   F    14.2100  -20.1600
            24  O2b O    16.9400  -21.7000
            25  C5a C    24.2200  -15.9600
            26  N1b N    24.2200  -14.5600
            27  C8y C    25.4100  -13.8600
            28  C8y C    26.6700  -14.5600
            29  C1a C    26.6700  -15.9600
            30  O5a O    25.4100  -16.6600
            31  N5x N    27.8600  -13.8600
            32  C8x C    27.8600  -12.5300
            33  C8x C    26.6700  -11.8300
            34  C8x C    25.4100  -12.5300
            35  X   F    15.5400  -18.7600
            36  X   F    15.5400  -21.5600
            37  P1b P    16.9400  -23.1000
            38  O1c O    16.9400  -24.5000
            39  O1c O    18.3400  -23.1000
            40  O1c O    15.5400  -23.1000
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17    5  15 1 #Down
            18   15  16 1
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   16  21 2
            25    2  22 1
            26   22  23 1
            27    2  24 1 #Down
            28   12  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  30 2
            34   28  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   27  34 2
            39   22  35 1
            40   22  36 1
            41   24  37 1
            42   37  38 1
            43   37  39 2
            44   37  40 1
///
ENTRY       D10635                      Drug
NAME        Gedatolisib (USAN/INN)
FORMULA     C32H41N9O4
EXACT_MASS  615.3282
MOL_WEIGHT  615.7258
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1197160-78-3
            PubChem: 254741596
            PDB-CCD: VL1
ATOM        45
            1   C1x C    12.5300  -12.1800
            2   C1x C    12.5300  -13.5800
            3   N1y N    13.7200  -14.2800
            4   C1x C    14.9800  -13.5800
            5   C1x C    14.9800  -12.1800
            6   O2x O    13.7200  -11.4800
            7   C8y C    13.7200  -15.6800
            8   N5x N    12.5300  -16.3800
            9   C8y C    12.5300  -17.7800
            10  N5x N    13.7200  -18.4800
            11  C8y C    14.9800  -17.7800
            12  N5x N    14.9800  -16.3800
            13  N1y N    11.3400  -18.4800
            14  C1x C    10.1500  -17.7800
            15  C1x C     8.8900  -18.4800
            16  O2x O     8.8900  -19.8800
            17  C1x C    10.0800  -20.5800
            18  C1x C    11.3400  -19.8800
            19  C8y C    16.1700  -18.4800
            20  C8x C    16.1700  -19.8800
            21  C8x C    17.4300  -20.5800
            22  C8y C    18.6200  -19.8800
            23  C8x C    18.6200  -18.4800
            24  C8x C    17.4300  -17.7800
            25  N1b N    19.8100  -20.5800
            26  C5a C    21.0700  -19.8800
            27  O5a O    21.0700  -18.4800
            28  N1b N    22.2600  -20.5800
            29  C8y C    23.4500  -19.8800
            30  C8x C    23.4500  -18.4800
            31  C8x C    24.7100  -20.5800
            32  C8x C    25.9000  -19.8800
            33  C8y C    25.9000  -18.4800
            34  C8x C    24.7100  -17.7800
            35  C1x C    28.3500  -19.8800
            36  N1y N    28.3500  -18.4800
            37  C5a C    27.0900  -17.7800
            38  C1x C    29.5400  -20.5800
            39  C1y C    30.7300  -19.8800
            40  C1x C    30.7300  -18.4800
            41  C1x C    29.5400  -17.7800
            42  N1c N    31.9900  -20.5800
            43  C1a C    33.1800  -19.8800
            44  O5a O    27.0900  -16.3800
            45  C1a C    31.9900  -21.9800
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   11  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 2
            28   22  25 1
            29   25  26 1
            30   26  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 2
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   30  34 1
            39   35  36 1
            40   36  37 1
            41   33  37 1
            42   35  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   36  41 1
            47   39  42 1
            48   42  43 1
            49   37  44 2
            50   42  45 1
///
ENTRY       D10636                      Drug
NAME        Glasdegib (USAN/INN)
FORMULA     C21H22N6O
EXACT_MASS  374.1855
MOL_WEIGHT  374.439
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
REMARK      ATC code: L01XJ03
            Chemical structure group: DG02912
            Product (DG02912): D11107<US>
EFFICACY    Antineoplastic, Smoothened receptor antagonist
COMMENT     Headgehog singaling inhibitor
TARGET      SMO [HSA:6608] [KO:K06226]
INTERACTION  
DBLINKS     CAS: 1095173-27-5
            PubChem: 254741597
            ChEBI: 145428
ATOM        28
            1   C1y C    17.9200  -15.5400
            2   C8x C    12.1800  -14.8400
            3   C8x C    12.1800  -16.2400
            4   C8x C    13.3700  -16.9400
            5   C8y C    14.6300  -16.2400
            6   C8y C    14.6300  -14.8400
            7   C8x C    13.3700  -14.1400
            8   N4x N    15.9600  -16.6600
            9   C8y C    16.7300  -15.5400
            10  N5x N    15.9600  -14.4200
            11  C1x C    18.6200  -16.7300
            12  C1y C    20.0200  -16.7300
            13  C1x C    20.7200  -15.5400
            14  C1x C    20.0200  -14.3500
            15  N1y N    18.6200  -14.3500
            16  N1b N    20.7200  -17.9900
            17  C5a C    22.1200  -17.9900
            18  O5a O    22.8200  -16.7300
            19  N1b N    22.8200  -19.1800
            20  C8y C    24.2200  -19.1800
            21  C8x C    24.9200  -20.3700
            22  C8x C    26.3200  -20.3700
            23  C8y C    27.0200  -19.1800
            24  C8x C    26.3200  -17.9900
            25  C8x C    24.9200  -17.9900
            26  C3b C    28.4200  -19.1800
            27  N3a N    29.8200  -19.1800
            28  C1a C    17.9200  -13.0900
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11    1   9 1 #Down
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    1  15 1
            18   12  16 1 #Up
            19   16  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 3
            31   15  28 1
///
ENTRY       D10637                      Drug
NAME        Glyceryl tristearate (NF)
FORMULA     C57H110O6
EXACT_MASS  890.8302
MOL_WEIGHT  891.4797
EFFICACY    Pharmaceutic aid (hardening)
DBLINKS     CAS: 555-43-1
            PubChem: 254741598
            PDB-CCD: TGL
ATOM        63
            1   C7a C    22.4657  -17.6261
            2   O7a O    23.6647  -16.9208
            3   C1b C    24.7931  -17.6261
            4   C1c C    25.9215  -16.9208
            5   C1b C    27.0498  -17.6261
            6   O7a O    28.1782  -16.9208
            7   C7a C    29.3772  -17.6261
            8   C1b C    30.6467  -16.9208
            9   O7a O    25.9215  -15.5103
            10  O6a O    22.4657  -18.8955
            11  O6a O    29.3772  -18.8955
            12  C1b C    31.7751  -17.6261
            13  C1b C    33.2561  -16.9208
            14  C7a C    24.7931  -14.8050
            15  O6a O    24.7931  -13.4651
            16  C1b C    23.5941  -15.5103
            17  C1b C    22.3247  -14.8050
            18  C1b C    21.1257  -15.5103
            19  C1b C    19.9268  -14.8050
            20  C1b C    18.6573  -15.5103
            21  C1b C    17.4584  -14.8050
            22  C1b C    16.2595  -15.5103
            23  C1b C    14.9901  -14.8050
            24  C1b C    13.7911  -15.5103
            25  C1b C    12.5922  -14.8050
            26  C1b C    11.3227  -15.5103
            27  C1b C    10.1238  -14.8050
            28  C1b C     8.9248  -15.5103
            29  C1b C     7.7259  -14.8050
            30  C1b C     6.4565  -15.5103
            31  C1b C     5.2576  -14.8050
            32  C1b C    21.2668  -16.9208
            33  C1b C    19.9973  -17.6261
            34  C1b C    18.7984  -16.9208
            35  C1b C    17.5994  -17.6261
            36  C1b C    16.3301  -16.9208
            37  C1b C    15.1311  -17.6261
            38  C1b C    13.9322  -16.9208
            39  C1b C    12.6627  -17.6261
            40  C1b C    11.4638  -16.9208
            41  C1b C    10.2648  -17.6261
            42  C1b C     8.9953  -16.9208
            43  C1b C     7.7964  -17.6261
            44  C1b C     6.5975  -16.9208
            45  C1b C     5.3986  -17.6261
            46  C1b C     4.1291  -16.9208
            47  C1b C     2.9302  -17.6261
            48  C1b C    34.4551  -17.6261
            49  C1b C    35.7245  -16.9208
            50  C1b C    36.9234  -17.6261
            51  C1b C    38.1223  -16.9208
            52  C1b C    39.3918  -17.6261
            53  C1b C    40.5907  -16.9208
            54  C1b C    41.7897  -17.6261
            55  C1b C    43.0591  -16.9208
            56  C1b C    44.2581  -17.6261
            57  C1b C    45.4570  -16.9208
            58  C1b C    46.7264  -17.6261
            59  C1b C    47.9253  -16.9208
            60  C1b C    49.1243  -17.6261
            61  C1a C     4.0451  -15.5050
            62  C1a C     1.7178  -16.9261
            63  C1a C    50.3367  -16.9261
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     4   9 1
            8     1  10 2
            9     7  11 2
            10    9  14 1
            11   14  15 2
            12    7   8 1
            13    8  12 1
            14   12  13 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   13  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   31  61 1
            61   47  62 1
            62   60  63 1
///
ENTRY       D10638                      Drug
NAME        Grapiprant (USAN/INN)
FORMULA     C26H29N5O3S
EXACT_MASS  491.1991
MOL_WEIGHT  491.6052
EFFICACY    Anti-inflammatory, Antirheumatic, Prostaglandin receptor antagonist
TARGET      PTGER4 [HSA:5734] [KO:K04261]
DBLINKS     CAS: 415903-37-6
            PubChem: 254741599
ATOM        35
            1   C5a C    16.5900  -18.2700
            2   N1b N    15.4000  -18.9000
            3   S4a S    14.2100  -18.2000
            4   C8y C    13.0200  -18.9000
            5   C8x C    11.8300  -18.2000
            6   C8x C    10.5700  -18.9000
            7   C8y C    10.5700  -20.3700
            8   C8x C    11.7600  -21.0000
            9   C8x C    13.0200  -20.3000
            10  O3c O    15.1900  -17.2200
            11  O3c O    13.1600  -17.2200
            12  C1a C     9.3800  -21.0700
            13  O5a O    16.5900  -16.8700
            14  N1b N    17.7800  -18.9700
            15  C1b C    19.0400  -18.2700
            16  C1b C    20.2300  -18.9700
            17  C8y C    21.4200  -18.2700
            18  C8x C    22.6419  -18.9533
            19  C8x C    23.8679  -18.1953
            20  C8y C    23.8377  -16.8150
            21  C8x C    22.6158  -16.1317
            22  C8x C    21.4240  -16.8286
            23  N4y N    25.0295  -16.1180
            24  C8y C    26.2587  -16.6450
            25  C8y C    27.1864  -15.5598
            26  N5x N    26.5505  -14.4022
            27  C8y C    25.1899  -14.6839
            28  C8x C    26.7309  -17.9517
            29  C8y C    28.0967  -18.2343
            30  N5x N    29.0245  -17.1491
            31  C8y C    28.5522  -15.8424
            32  C1b C    24.1730  -13.6340
            33  C1a C    24.6534  -12.0580
            34  C1a C    28.4737  -19.5680
            35  C1a C    29.5068  -14.8524
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    3  10 2
            11    3  11 2
            12    7  12 1
            13    1  13 2
            14    1  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   20  23 1
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   23  27 1
            29   24  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   25  31 1
            34   27  32 1
            35   32  33 1
            36   29  34 1
            37   31  35 1
            38   17  22 2
///
ENTRY       D10639                      Drug
NAME        Grazoprevir (USAN);
            Grazoprevir hydrate (JAN);
            Grazyna (TN)
FORMULA     C38H50N6O9S. H2O
EXACT_MASS  784.3466
MOL_WEIGHT  784.9187
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AP11
            Chemical structure group: DG03051
            Product (mixture): D10778<US>
EFFICACY    Antiviral, Protease inhibitor
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCG2 [HSA:9429]
DBLINKS     CAS: 1350462-55-3
            PubChem: 254741600
ATOM        55
            1   O0  O    54.7075  -16.5767
            2   C1y C    37.5744  -13.2196
            3   C1y C    37.5744  -14.6186
            4   O7x O    38.7636  -15.3181
            5   C1x C    40.0227  -13.2196
            6   C1x C    38.7636  -12.5201
            7   C1x C    42.4010  -13.2196
            8   C1x C    41.2118  -12.5201
            9   O2x O    43.6601  -15.3181
            10  C8y C    44.8493  -14.6186
            11  C8y C    44.8493  -13.2196
            12  C1x C    43.6601  -12.5201
            13  N5x N    46.0384  -15.3181
            14  C8y C    47.2975  -14.6186
            15  C8y C    47.2975  -13.2196
            16  N5x N    46.0384  -12.5201
            17  C8x C    48.4867  -15.3181
            18  C8y C    49.6759  -14.6186
            19  C8x C    49.6759  -13.2196
            20  C8x C    48.4867  -12.5201
            21  C1x C    36.3852  -13.9191
            22  C7x C    38.7636  -16.7171
            23  O6a O    37.5044  -17.4166
            24  C1d C    38.6936  -19.5151
            25  C1y C    39.9527  -18.8156
            26  N1x N    39.9527  -17.4166
            27  C1a C    37.5044  -18.8156
            28  C1a C    38.6936  -20.9141
            29  C1a C    37.5044  -20.2146
            30  C5x C    41.1419  -19.5151
            31  O5x O    41.1419  -20.9141
            32  C1y C    43.6601  -17.0669
            33  C1x C    42.3310  -17.4866
            34  N1y N    42.3310  -18.8856
            35  C1y C    43.6601  -19.3053
            36  C1x C    44.4995  -18.1861
            37  O2a O    50.8650  -15.3181
            38  C1a C    52.0542  -14.6186
            39  C1z C    47.3675  -20.0747
            40  C5a C    48.5567  -19.3752
            41  N1b N    49.7458  -20.1447
            42  O5a O    48.5567  -17.9063
            43  C1x C    46.6680  -21.2639
            44  C1y C    47.9971  -21.2639
            45  S4a S    51.1448  -19.4452
            46  C1y C    52.2901  -20.2698
            47  O3c O    51.7744  -18.2560
            48  O3c O    50.3754  -18.2560
            49  C1x C    52.9667  -21.4137
            50  C1x C    53.7655  -20.2910
            51  C5a C    44.8493  -20.0747
            52  N1b N    46.1783  -19.5151
            53  O5a O    44.8493  -21.4737
            54  C2b C    49.1862  -21.9634
            55  C2a C    50.3754  -21.2639
BOND        60
            1     2   3 1
            2     3   4 1 #Down
            3     5   6 1
            4     2   6 1 #Up
            5     7   8 1
            6     5   8 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    7  12 1
            11   10  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 2
            16   14  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   15  20 1
            21   21   3 1
            22    2  21 1
            23    4  22 1
            24   22  23 2
            25   25  24 1 #Down
            26   25  26 1
            27   22  26 1
            28   24  27 1
            29   24  28 1
            30   24  29 1
            31   25  30 1
            32   30  31 2
            33   32   9 1 #Down
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  32 1
            38   32  33 1
            39   30  34 1
            40   18  37 1
            41   37  38 1
            42   39  40 1 #Down
            43   40  41 1
            44   40  42 2
            45   39  43 1
            46   39  44 1
            47   43  44 1
            48   41  45 1
            49   45  46 1
            50   45  47 2
            51   45  48 2
            52   46  49 1
            53   46  50 1
            54   50  49 1
            55   51  52 1
            56   51  53 2
            57   39  52 1 #Up
            58   35  51 1 #Up
            59   44  54 1 #Down
            60   54  55 2
///
ENTRY       D10640                      Drug
NAME        Indoximod (USAN/INN)
FORMULA     C12H14N2O2
EXACT_MASS  218.1055
MOL_WEIGHT  218.2518
EFFICACY    Antineoplastic
TARGET      IDO [HSA:3620 169355] [KO:K00463]
DBLINKS     CAS: 110117-83-4
            PubChem: 254741601
ATOM        16
            1   C8y C    17.0306  -15.4043
            2   C8y C    18.3668  -15.6856
            3   C8y C    16.3274  -16.5999
            4   C8x C    16.3274  -14.1384
            5   C1b C    19.4217  -14.8417
            6   C8x C    18.4372  -17.0921
            7   N4y N    17.1713  -17.6548
            8   C8x C    14.8505  -16.5999
            9   C8x C    14.9208  -14.1384
            10  C1c C    20.6876  -15.4746
            11  C8x C    14.1472  -15.4043
            12  C6a C    21.8832  -14.8417
            13  O6a O    23.0787  -15.5450
            14  O6a O    21.8832  -13.4352
            15  C1a C    16.8897  -18.9910
            16  N1a N    20.6876  -16.8812
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    6   7 1
            15    9  11 1
            16    7  15 1
            17   10  16 1 #Down
///
ENTRY       D10641                      Drug
NAME        Ipatasertib (USAN/INN)
FORMULA     C24H32ClN5O2
EXACT_MASS  457.2245
MOL_WEIGHT  457.9962
REMARK      Chemical structure group: DG02851
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1001264-89-6
            PubChem: 254741602
            PDB-CCD: 0RF
ATOM        32
            1   C8y C    15.8228  -16.3376
            2   C8x C    14.6324  -17.0292
            3   C8x C    14.6362  -18.4059
            4   C8y C    15.8304  -19.0910
            5   C8x C    17.0207  -18.3995
            6   C8x C    17.0171  -17.0227
            7   X   Cl   15.7997  -20.3971
            8   C1c C    15.8330  -14.9431
            9   C1b C    14.3632  -14.1161
            10  N1b N    13.1710  -14.8044
            11  C1c C    11.9787  -14.1161
            12  C1a C    10.7864  -14.8044
            13  C1a C    11.9787  -12.7393
            14  C5a C    17.0254  -14.2549
            15  N1y N    18.2175  -14.9431
            16  O5a O    17.0254  -12.8781
            17  C1x C    18.2175  -16.3236
            18  C1x C    19.4098  -17.0119
            19  N1y N    20.6021  -16.3235
            20  C1x C    20.6021  -14.9431
            21  C1x C    19.4097  -14.2549
            22  C8y C    21.7943  -17.0119
            23  N5x N    21.7943  -18.3886
            24  C8x C    22.9867  -19.0770
            25  N5x N    24.1788  -18.3886
            26  C8y C    24.1788  -17.0119
            27  C8y C    22.9867  -16.3235
            28  C1y C    25.2020  -16.0907
            29  C1x C    24.6420  -14.8330
            30  C1y C    23.2729  -14.9769
            31  O1a O    26.3933  -16.5120
            32  C1a C    22.2241  -13.8691
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     9  10 1
            10    8   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   15  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  30 1
            34   28  31 1 #Up
            35   30  32 1 #Down
///
ENTRY       D10642                      Drug
NAME        Irinotecan sucrosofate (USAN)
FORMULA     (C12H22O35S8)x. C33H38N4O6
CLASS       Antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01526  Topoisomerase I inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02970  CES substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
REMARK      ATC code: L01CE02
            Chemical structure group: DG00726
            Product (DG00726): D01061<JP/US>
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
COMMENT     Active form of prodrug: SN-38 [CPD:C11173]
TARGET      TOP1 [HSA:7150] [KO:K03163]
METABOLISM  Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
INTERACTION  
DBLINKS     CAS: 1361317-83-0
            PubChem: 254741603
ATOM        98
            1   C8y C    17.7800   -8.8900
            2   C8x C    17.7800  -10.2900
            3   C8x C    18.9700  -10.9900
            4   C8y C    20.1600  -10.2900
            5   C8y C    20.1600   -8.8900
            6   C8x C    18.9700   -8.1900
            7   N5x N    21.4200  -10.9900
            8   C8y C    22.6100  -10.2900
            9   C8y C    22.6100   -8.8900
            10  C8y C    21.4200   -8.1900
            11  O7a O    16.5200   -8.1900
            12  C7a C    15.3300   -8.8900
            13  O6a O    15.3300  -10.2900
            14  N1y N    14.1400   -8.1900
            15  C1x C    14.1400   -6.8600
            16  C1x C    12.8800   -6.1600
            17  C1y C    11.6900   -6.8600
            18  C1x C    11.6900   -8.1900
            19  C1x C    12.8800   -8.8900
            20  N1y N    10.5000   -6.1600
            21  C1x C    10.5000   -4.6900
            22  C1x C     9.2400   -3.9900
            23  C1x C     8.0500   -4.6900
            24  C1x C     8.0500   -6.1600
            25  C1x C     9.2400   -6.8600
            26  C8y C    23.9400  -10.7100
            27  N4y N    24.7800   -9.5900
            28  C1x C    23.9400   -8.4700
            29  C8y C    26.1100   -9.5900
            30  C8y C    26.8100  -10.7800
            31  C8y C    26.1800  -11.9700
            32  C8x C    24.7100  -11.9700
            33  C1z C    26.8800  -13.1600
            34  C7x C    28.2100  -13.1600
            35  O7x O    28.8400  -11.9700
            36  C1x C    28.1400  -10.7800
            37  O5x O    26.8100   -8.3300
            38  O6a O    28.9100  -14.4200
            39  C1b C    21.4200   -6.8600
            40  C1a C    20.1600   -6.1600
            41  C1b C    25.4800  -13.1600
            42  O1a O    26.8800  -14.6300
            43  C1a C    24.7800  -14.4200
            44  O2a O    18.4100  -21.4200
            45  C1y C    17.0100  -22.2600
            46  O2x O    15.7500  -21.5600
            47  C1y C    17.0100  -23.6600
            48  C1y C    14.5600  -22.2600
            49  C1y C    15.7500  -24.3600
            50  O2a O    18.2000  -24.3600
            51  C1y C    14.5600  -23.6600
            52  C1b C    13.4400  -21.4900
            53  O2a O    15.7500  -25.7600
            54  O2a O    13.3700  -24.3600
            55  S4a S    12.1800  -23.6600
            56  S4a S    14.5600  -26.4600
            57  S4a S    18.2000  -25.7600
            58  O1d O    10.9200  -22.9600
            59  O1d O    12.8800  -22.4700
            60  O1d O    11.4800  -24.8500
            61  O1d O    13.3700  -27.1600
            62  O1d O    15.2600  -27.6500
            63  O1d O    13.8600  -25.2700
            64  O1d O    18.2000  -27.1600
            65  O1d O    19.6000  -25.7600
            66  O1d O    16.8000  -25.7600
            67  C1z C    20.3700  -19.6000
            68  O2x O    21.5600  -18.7600
            69  C1y C    20.7900  -20.8600
            70  C1y C    22.6800  -19.6000
            71  C1y C    22.1900  -20.8600
            72  C1b C    19.3900  -18.6200
            73  O2a O    18.1300  -19.1800
            74  S4a S    17.0100  -18.3400
            75  O1d O    16.0300  -17.3600
            76  O1d O    16.1000  -19.3900
            77  O1d O    17.9200  -17.2900
            78  C1b C    23.8000  -18.8300
            79  O2a O    24.7100  -19.5300
            80  S4a S    26.1100  -19.5300
            81  O1d O    27.5100  -19.5300
            82  O1d O    26.1100  -18.1300
            83  O1d O    26.1100  -20.9300
            84  O2a O    19.9500  -22.0500
            85  S4a S    20.5800  -23.3100
            86  O1d O    21.2800  -24.5000
            87  O1d O    19.3200  -23.9400
            88  O1d O    21.8400  -22.6100
            89  O2a O    13.4400  -20.3000
            90  S4a S    12.2276  -19.6000
            91  O1d O    11.0152  -18.9000
            92  O1d O    12.9276  -18.3876
            93  O1d O    11.5276  -20.8124
            94  O2a O    23.5200  -22.3300
            95  S4a S    24.9200  -22.3300
            96  O1d O    26.3200  -22.3300
            97  O1d O    24.9200  -23.7300
            98  O1d O    24.9200  -20.9300
BOND        105
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    8  26 1
            30   26  27 1
            31   27  28 1
            32    9  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   30  36 1
            42   32  26 2
            43   29  37 2
            44   34  38 2
            45   10  39 1
            46   39  40 1
            47   33  41 1 #Down
            48   33  42 1 #Up
            49   41  43 1
            50   45  44 1 #Down
            51   45  46 1
            52   45  47 1
            53   46  48 1
            54   47  49 1
            55   47  50 1 #Down
            56   48  51 1
            57   48  52 1 #Up
            58   49  53 1 #Up
            59   51  54 1 #Down
            60   49  51 1
            61   54  55 1
            62   53  56 1
            63   50  57 1
            64   55  58 1
            65   55  59 2
            66   55  60 2
            67   56  61 1
            68   56  62 2
            69   56  63 2
            70   57  64 1
            71   57  65 2
            72   57  66 2
            73   67  68 1
            74   67  69 1
            75   68  70 1
            76   69  71 1
            77   70  71 1
            78   67  44 1 #Down
            79   72  73 1
            80   73  74 1
            81   74  75 1
            82   74  76 2
            83   74  77 2
            84   67  72 1
            85   78  79 1
            86   79  80 1
            87   80  81 1
            88   80  82 2
            89   80  83 2
            90   70  78 1 #Down
            91   84  85 1
            92   85  86 1
            93   85  87 2
            94   85  88 2
            95   69  84 1 #Down
            96   52  89 1
            97   89  90 1
            98   90  91 1
            99   90  92 2
            100  90  93 2
            101  94  95 1
            102  95  96 1
            103  95  97 2
            104  95  98 2
            105  71  94 1 #Up
BRACKET     1     8.1900  -28.3500    8.1900  -16.0300
            1    28.7000  -16.0300   28.7000  -28.3500
            1  x
  ORIGINAL  1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
            1   76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91
            1   92  93  94  95  96  97  98
  REPEAT    1 
///
ENTRY       D10643                      Drug
NAME        Isavuconazonium sulfate (JAN/USAN);
            Cresemba (TN)
FORMULA     C35H35F2N8O5S. HSO4
EXACT_MASS  814.2015
MOL_WEIGHT  814.8353
REMARK      Chemical structure group: DG01840
            Product (DG01840): D10643<US>
EFFICACY    Antifungal
  DISEASE   Invasive aspergillosis [DS:H01328]
            Invasive mucormycosis [DS:H02033]
COMMENT     Triazole derivative
            Active form of prodrug: Isavuconazole [DR:D10750]
TARGET      sterol 14alpha-demethylase [KO:K05917]
DBLINKS     CAS: 946075-13-4
            PubChem: 254741604
ATOM        56
            1   S4a S    28.2812  -20.1706
            2   O1d O    28.2812  -18.7697
            3   O1d O    28.2812  -21.5715
            4   O1d O    29.6821  -20.1706
            5   O1d O    26.8803  -20.1706 #-
            6   C8y C    15.8200  -18.6200
            7   C1c C    17.0100  -17.9200
            8   C1d C    18.2700  -18.6200
            9   C1a C    17.0100  -16.5200
            10  S2x S    15.4000  -19.9500
            11  C8x C    14.0000  -19.9500
            12  C8y C    13.5800  -18.6200
            13  N5x N    14.7000  -17.7800
            14  C8x C     9.9400  -17.9200
            15  C8y C     9.9400  -16.5200
            16  C8x C    11.1300  -15.8200
            17  C8x C    12.3900  -16.5200
            18  C8y C    12.3900  -17.9200
            19  C8x C    11.1300  -18.6200
            20  C3b C     8.7500  -15.8200
            21  N3a N     7.5600  -15.1200
            22  C8y C    18.2700  -20.0200
            23  C1b C    19.4600  -17.9200
            24  N4y N    19.4600  -16.5200
            25  N5x N    18.3400  -15.7500
            26  C8x C    18.7600  -14.4200
            27  N5y N    20.1600  -14.4200 #+
            28  C8x C    20.5800  -15.6800
            29  C8y C    19.5300  -20.7200
            30  C8x C    19.5300  -22.1200
            31  C8x C    18.3400  -22.8200
            32  C8y C    17.0800  -22.1200
            33  C8x C    17.0800  -20.7200
            34  X   F    20.6500  -20.0900
            35  X   F    15.7500  -22.8900
            36  O1a O    17.0800  -19.3200
            37  C8x C    27.5800  -10.0100
            38  C8x C    27.0200   -8.7500
            39  C8x C    25.6200   -8.6800
            40  N5x N    24.7800   -9.8700
            41  C8y C    25.4100  -11.2000
            42  C8y C    26.8800  -11.2000
            43  C1b C    27.5100  -12.4600
            44  O7a O    28.8400  -12.4600
            45  C7a C    29.5400  -13.7900
            46  C1b C    30.9400  -13.7900
            47  N1b N    31.5700  -15.1200
            48  C1a C    32.9700  -15.1200
            49  O6a O    28.8400  -14.9100
            50  N1c N    24.7100  -12.2500
            51  C7a C    23.3100  -12.2500
            52  O6a O    22.6800  -10.9900
            53  C1a C    25.3400  -13.5800
            54  O7a O    22.6100  -13.3700
            55  C1c C    21.1400  -13.3700
            56  C1a C    20.5100  -12.1800
BOND        59
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     7   9 1 #Down
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13   6 2
            12   10   6 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   14  19 1
            19   18  12 1
            20   15  20 1
            21   20  21 3
            22    8  22 1
            23    8  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   24  28 1
            30   22  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   22  33 1
            36   29  34 1
            37   32  35 1
            38    8  36 1 #Up
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   41  42 1
            44   37  42 2
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   45  49 2
            52   41  50 1
            53   50  51 1
            54   51  52 2
            55   50  53 1
            56   51  54 1
            57   54  55 1
            58   55  56 1
            59   27  55 1
///
ENTRY       D10644                      Drug
NAME        Isavuconazonium (USAN)
FORMULA     C35H35F2N8O5S
EXACT_MASS  717.2419
MOL_WEIGHT  717.7648
REMARK      Chemical structure group: DG01840
            Product (DG01840): D10643<US>
EFFICACY    Antifungal
COMMENT     Active form of prodrug: Isavuconazole [DR:D10750]
            Triazole derivative
TARGET      sterol 14alpha-demethylase [KO:K05917]
DBLINKS     CAS: 742049-41-8
            PubChem: 254741605
ATOM        51
            1   C8y C    16.5900  -19.6000
            2   C1c C    17.7800  -18.9000
            3   C1d C    19.0400  -19.6000
            4   C1a C    17.7800  -17.5000
            5   S2x S    16.1700  -20.9300
            6   C8x C    14.7700  -20.9300
            7   C8y C    14.3500  -19.6000
            8   N5x N    15.4700  -18.7600
            9   C8x C    10.7100  -18.9000
            10  C8y C    10.7100  -17.5000
            11  C8x C    11.9000  -16.8000
            12  C8x C    13.1600  -17.5000
            13  C8y C    13.1600  -18.9000
            14  C8x C    11.9000  -19.6000
            15  C3b C     9.5200  -16.8000
            16  N3a N     8.3300  -16.1000
            17  C8y C    19.0400  -21.0000
            18  C1b C    20.2300  -18.9000
            19  N4y N    20.2300  -17.5000
            20  N5x N    19.1100  -16.7300
            21  C8x C    19.5300  -15.4000
            22  N5y N    20.9300  -15.4000 #+
            23  C8x C    21.3500  -16.6600
            24  C8y C    20.3000  -21.7000
            25  C8x C    20.3000  -23.1000
            26  C8x C    19.1100  -23.8000
            27  C8y C    17.8500  -23.1000
            28  C8x C    17.8500  -21.7000
            29  X   F    21.4200  -21.0700
            30  X   F    16.5200  -23.8700
            31  O1a O    17.8500  -20.3000
            32  C8x C    28.3500  -10.9900
            33  C8x C    27.7900   -9.7300
            34  C8x C    26.3900   -9.6600
            35  N5x N    25.5500  -10.8500
            36  C8y C    26.1800  -12.1800
            37  C8y C    27.6500  -12.1800
            38  C1b C    28.2800  -13.4400
            39  O7a O    29.6100  -13.4400
            40  C7a C    30.3100  -14.7700
            41  C1b C    31.7100  -14.7700
            42  N1b N    32.3400  -16.1000
            43  C1a C    33.7400  -16.1000
            44  O6a O    29.6100  -15.8900
            45  N1c N    25.4800  -13.2300
            46  C7a C    24.0800  -13.2300
            47  O6a O    23.4500  -11.9700
            48  C1a C    26.1100  -14.5600
            49  O7a O    23.3800  -14.3500
            50  C1c C    21.9100  -14.3500
            51  C1a C    21.2800  -13.1600
BOND        55
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   24  29 1
            33   27  30 1
            34    3  31 1 #Up
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   32  37 2
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   40  44 2
            48   36  45 1
            49   45  46 1
            50   46  47 2
            51   45  48 1
            52   46  49 1
            53   49  50 1
            54   50  51 1
            55   22  50 1
///
ENTRY       D10645                      Drug
NAME        Lubabegron fumarate (USAN)
FORMULA     (C29H29N3O3S)2. C4H4O4
EXACT_MASS  1114.3969
MOL_WEIGHT  1115.3199
REMARK      Chemical structure group: DG01841
EFFICACY    Veterinary
COMMENT     Reduces environmental gas emissions per unit of beef yield
DBLINKS     CAS: 391926-19-5
            PubChem: 254741606
ATOM        80
            1   C2b C    31.1500  -15.8900
            2   C6a C    32.3400  -16.6600
            3   O6a O    33.5300  -15.8900
            4   O6a O    32.3400  -18.0600
            5   O6a O    27.5100  -16.6600
            6   C6a C    28.8400  -15.8900
            7   C2b C    29.9600  -16.6600
            8   O6a O    28.8400  -14.4900
            9   C8x C     4.3400  -15.0500
            10  C8x C     4.3400  -16.4500
            11  C8y C     5.5300  -17.1500
            12  C8y C     6.7900  -16.4500
            13  C8x C     6.7900  -15.0500
            14  C8x C     5.5300  -14.3500
            15  C8y C     5.5300  -18.5500
            16  S2x S     4.4100  -19.3900
            17  C8x C     4.8300  -20.7900
            18  C8x C     6.3000  -20.7900
            19  C8x C     6.7200  -19.3900
            20  O2a O     7.9800  -17.1500
            21  C1b C     9.2400  -16.4500
            22  C1c C    10.4300  -17.1500
            23  C1b C    11.6200  -16.4500
            24  N1b N    12.8100  -17.1500
            25  C1d C    14.0000  -16.4500
            26  C1b C    15.1900  -17.1500
            27  C8y C    16.3800  -16.4500
            28  C8x C    17.5700  -17.1500
            29  C8x C    18.7600  -16.4500
            30  C8y C    18.7600  -15.0500
            31  C8x C    17.5700  -14.3500
            32  C8x C    16.3800  -15.0500
            33  O2a O    20.0200  -14.3500
            34  C8y C    21.2100  -15.0500
            35  N5x N    21.2100  -16.4500
            36  C8x C    22.4000  -17.1500
            37  C8x C    23.6600  -16.4500
            38  C8x C    23.6600  -15.0500
            39  C8y C    22.4000  -14.3500
            40  C3b C    22.4000  -12.9500
            41  O1a O    10.4300  -18.5500
            42  C1a C    12.7400  -15.7500
            43  C1a C    15.1900  -15.7500
            44  N3a N    22.4000  -11.5500
            45  C8x C     4.3400  -15.0500
            46  C8x C     4.3400  -16.4500
            47  C8y C     5.5300  -17.1500
            48  C8y C     6.7900  -16.4500
            49  C8x C     6.7900  -15.0500
            50  C8x C     5.5300  -14.3500
            51  O2a O     7.9800  -17.1500
            52  C1b C     9.2400  -16.4500
            53  C1c C    10.4300  -17.1500
            54  C1b C    11.6200  -16.4500
            55  N1b N    12.8100  -17.1500
            56  C1d C    14.0000  -16.4500
            57  C1b C    15.1900  -17.1500
            58  C8y C    16.3800  -16.4500
            59  C8x C    17.5700  -17.1500
            60  C8x C    18.7600  -16.4500
            61  C8y C    18.7600  -15.0500
            62  C8x C    17.5700  -14.3500
            63  C8x C    16.3800  -15.0500
            64  O2a O    20.0200  -14.3500
            65  C8y C    21.2100  -15.0500
            66  N5x N    21.2100  -16.4500
            67  C8x C    22.4000  -17.1500
            68  C8x C    23.6600  -16.4500
            69  C8x C    23.6600  -15.0500
            70  C8y C    22.4000  -14.3500
            71  C3b C    22.4000  -12.9500
            72  N3a N    22.4000  -11.5500
            73  C1a C    12.7400  -15.7500
            74  C1a C    15.1900  -15.7500
            75  O1a O    10.4300  -18.5500
            76  C8y C     5.5300  -18.5500
            77  S2x S     4.4100  -19.3900
            78  C8x C     4.8300  -20.7900
            79  C8x C     6.3000  -20.7900
            80  C8x C     6.7200  -19.3900
BOND        85
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     6   7 1
            6     1   7 2
            7     6   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   15  19 2
            20   12  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   30  33 1
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   34  39 1
            42   39  40 1
            43   22  41 1 #Down
            44   25  42 1
            45   25  43 1
            46   40  44 3
            47   45  46 2
            48   46  47 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52   45  50 1
            53   47  76 1
            54   76  77 1
            55   77  78 1
            56   78  79 2
            57   79  80 1
            58   76  80 2
            59   48  51 1
            60   51  52 1
            61   52  53 1
            62   53  54 1
            63   54  55 1
            64   55  56 1
            65   56  57 1
            66   57  58 1
            67   58  59 2
            68   59  60 1
            69   60  61 2
            70   61  62 1
            71   62  63 2
            72   58  63 1
            73   61  64 1
            74   64  65 1
            75   65  66 2
            76   66  67 1
            77   67  68 2
            78   68  69 1
            79   69  70 2
            80   65  70 1
            81   70  71 1
            82   53  75 1 #Down
            83   56  73 1
            84   56  74 1
            85   71  72 3
BRACKET     1     4.1300  -21.6300    4.1300  -10.7800
            1    23.7300  -10.7800   23.7300  -21.6300
            1  2
  ORIGINAL  1    9  10  11  12  13  14  20  21  22  23  24  25  26  27  28  29
            1   30  31  32  33  34  35  36  37  38  39  40  44  42  43  41  15
            1   16  17  18  19
  REPEAT    1   45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
            1   61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76
            1   77  78  79  80
///
ENTRY       D10646                      Drug
NAME        Luminespib (USAN/INN)
FORMULA     C26H31N3O5
EXACT_MASS  465.2264
MOL_WEIGHT  465.5414
REMARK      Chemical structure group: DG01842
EFFICACY    Antineoplastic, Hsp 90 inhibitor
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 747412-49-3
            PubChem: 254741607
            PDB-CCD: 2GJ
ATOM        34
            1   C8y C    18.7600  -20.3000
            2   C8y C    18.7600  -21.7000
            3   C8x C    19.9500  -22.4000
            4   C8y C    21.2100  -21.7000
            5   C8y C    21.2100  -20.3000
            6   C8x C    19.9500  -19.6000
            7   C1c C    17.5700  -19.6000
            8   C1a C    17.5700  -18.2000
            9   C1a C    16.3100  -20.3000
            10  O1a O    17.5700  -22.4000
            11  O1a O    22.4000  -22.4000
            12  C8y C    22.2600  -19.6700
            13  O2x O    23.5200  -20.2300
            14  N5x N    24.5000  -19.1800
            15  C8y C    23.8000  -17.9900
            16  C8y C    22.4000  -18.2700
            17  C8y C    21.2100  -17.5000
            18  C8x C    21.2100  -16.1000
            19  C8x C    20.0900  -15.3300
            20  C8y C    18.8300  -16.0300
            21  C8x C    18.7600  -17.4300
            22  C8x C    19.9500  -18.1300
            23  C1x C    18.9000  -13.3000
            24  N1y N    17.6400  -13.9300
            25  C1b C    17.6400  -15.2600
            26  C1x C    18.9000  -11.9000
            27  O2x O    17.7800  -11.1300
            28  C1x C    16.5200  -11.7600
            29  C1x C    16.5200  -13.1600
            30  C5a C    24.2900  -16.8000
            31  O5a O    25.6900  -16.8000
            32  N1b N    23.5900  -15.5400
            33  C1b C    24.2900  -14.3500
            34  C1a C    23.5900  -13.1600
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    2  10 1
            11    4  11 1
            12    5  12 1
            13   12  13 1
            14   14  15 2
            15   15  16 1
            16   12  16 2
            17   13  14 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   15  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D10647                      Drug
NAME        Luminespib mesylate (USAN)
FORMULA     C26H31N3O5. CH4SO3. H2O
EXACT_MASS  579.2251
MOL_WEIGHT  579.6624
REMARK      Chemical structure group: DG01842
EFFICACY    Antineoplastic, Hsp 90 inhibitor
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 1051919-26-6
            PubChem: 254741608
ATOM        40
            1   C1a C    23.5067  -17.0514
            2   O1d O    24.9098  -18.3842
            3   S4a S    24.9098  -17.0514
            4   O1d O    26.3127  -17.0514
            5   O1d O    24.9098  -15.6483
            6   O0  O    25.4709  -19.9977
            7   C8y C    14.0700  -20.5100
            8   C8y C    14.0700  -21.9100
            9   C8x C    15.2600  -22.6100
            10  C8y C    16.5200  -21.9100
            11  C8y C    16.5200  -20.5100
            12  C8x C    15.2600  -19.8100
            13  C1c C    12.8800  -19.8100
            14  C1a C    12.8800  -18.4100
            15  C1a C    11.6200  -20.5100
            16  O1a O    12.8800  -22.6100
            17  O1a O    17.7100  -22.6100
            18  C8y C    17.5700  -19.8800
            19  O2x O    18.8300  -20.4400
            20  N5x N    19.8100  -19.3900
            21  C8y C    19.1100  -18.2000
            22  C8y C    17.7100  -18.4800
            23  C8y C    16.5200  -17.7100
            24  C8x C    16.5200  -16.3100
            25  C8x C    15.4000  -15.4700
            26  C8y C    14.1400  -16.1700
            27  C8x C    14.0700  -17.6400
            28  C8x C    15.2600  -18.3400
            29  C1x C    14.2100  -13.4400
            30  N1y N    12.9500  -14.0700
            31  C1b C    12.9500  -15.4000
            32  C1x C    14.2100  -12.0400
            33  O2x O    13.0900  -11.2700
            34  C1x C    11.8300  -11.9000
            35  C1x C    11.8300  -13.3000
            36  C5a C    19.6000  -17.0100
            37  O5a O    21.0000  -17.0100
            38  N1b N    18.9000  -15.6800
            39  C1b C    19.6000  -14.4900
            40  C1a C    18.9000  -13.3000
BOND        41
            1     3   1 1
            2     3   4 1
            3     3   5 2
            4     3   2 2
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10    7  12 1
            11    7  13 1
            12   13  14 1
            13   13  15 1
            14    8  16 1
            15   10  17 1
            16   11  18 1
            17   18  19 1
            18   20  21 2
            19   21  22 1
            20   18  22 2
            21   19  20 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   29  30 1
            30   30  31 1
            31   26  31 1
            32   29  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   30  35 1
            37   21  36 1
            38   36  37 2
            39   36  38 1
            40   38  39 1
            41   39  40 1
///
ENTRY       D10648                      Drug
NAME        Methylsamidorphan chloride (USAN/INN)
FORMULA     C22H29N2O4. Cl
EXACT_MASS  420.1816
MOL_WEIGHT  420.9297
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      Chemical structure group: DG01830
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Opioid induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 1118885-67-8
            PubChem: 254741609
ATOM        29
            1   C1x C    18.2700  -18.5500
            2   C5x C    18.2700  -19.8800
            3   C1x C    19.4600  -20.5800
            4   C1x C    20.6500  -19.8800
            5   C1z C    20.6500  -18.5500
            6   C1z C    19.4600  -17.9200
            7   C1y C    21.7700  -17.9200
            8   C1x C    21.7700  -16.5200
            9   C8y C    20.6500  -15.8200
            10  C8y C    19.4600  -16.5200
            11  C8x C    20.6500  -14.4900
            12  C8x C    19.4600  -13.8600
            13  C8y C    18.2700  -14.4900
            14  C8y C    18.2700  -15.8200
            15  O5x O    17.0800  -20.5800
            16  O1a O    21.7700  -19.1800
            17  N2y N    22.9600  -18.5500 #+
            18  C1x C    20.6500  -17.2200
            19  C1x C    22.9600  -17.2200
            20  C1b C    24.3600  -18.5500
            21  C1y C    24.9200  -19.6700
            22  C1x C    26.0400  -20.2300
            23  C1x C    24.9200  -21.0000
            24  O1a O    17.0800  -16.5200
            25  C5a C    17.0800  -13.8600
            26  O5a O    15.9600  -14.4900
            27  N1a N    17.0800  -12.4600
            28  C1a C    24.1500  -16.8000
            29  X   Cl   26.5300  -16.1700 #-
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19    7  17 1
            20    6  18 1 #Up
            21   17  19 1
            22   18  19 1
            23   17  20 1 #Up
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
            28   14  24 1
            29   13  25 1
            30   25  26 2
            31   25  27 1
            32   17  28 1 #Down
///
ENTRY       D10649                      Drug
NAME        Muparfostat (USAN)
FORMULA     C12H23O35PS7(C6H10O14S3)n
REMARK      Chemical structure group: DG01843
EFFICACY    Antineoplastic
DBLINKS     CAS: 1020105-89-8
            PubChem: 254741610
ATOM        78
            1   C1y C    14.4200  -10.1500
            2   C1y C    13.0200  -10.1500
            3   C1y C    12.3200  -11.3400
            4   C1y C    13.0200  -12.6000
            5   C1y C    14.4200  -12.6000
            6   O2x O    15.1200  -11.4100
            7   C1b C    15.1200   -8.9600
            8   O2a O    10.9200  -11.3400
            9   O2a O    12.3200  -13.8600
            10  O2a O    12.3200   -8.9600
            11  O2a O    15.1200  -13.7900
            12  S4a S    12.3200   -7.5600
            13  O1d O    12.3200   -6.1600
            14  O1d O    13.7200   -7.5600
            15  O1d O    10.9200   -7.5600
            16  S4a S     9.5200  -11.3400
            17  O1d O     8.1200  -11.3400
            18  O1d O     9.5200   -9.9400
            19  O1d O     9.5200  -12.7400
            20  S4a S    12.3200  -15.2600
            21  O1d O    12.3200  -16.6600
            22  O1d O    13.7200  -15.2600
            23  O1d O    10.9200  -15.2600
            24  O2b O    16.3800   -8.2600
            25  P1b P    16.3800   -6.8600
            26  O1c O    16.3800   -5.4600
            27  O1c O    14.9800   -6.8600
            28  O1c O    17.7800   -6.8600
            29  C1y C    20.0900  -13.8600
            30  C1y C    20.7900  -15.0500
            31  C1y C    22.1900  -15.0500
            32  O2x O    22.8900  -13.8600
            33  C1y C    22.1900  -12.6700
            34  C1y C    20.7900  -12.6700
            35  C1b C    22.8900  -11.4100
            36  O2a O    20.0900  -16.3100
            37  O2a O    20.0900  -11.4100
            38  O2a O    22.8900  -16.3100
            39  S4a S    18.6900  -11.4100
            40  O1d O    17.2900  -11.4100
            41  O1d O    18.6900  -10.0100
            42  O1d O    18.6900  -12.8100
            43  O2a O    22.1900  -10.2200
            44  S4a S    22.1900   -8.8200
            45  O1d O    22.1900   -7.4200
            46  O1d O    23.5900   -8.8200
            47  O1d O    20.7900   -8.8200
            48  S4a S    20.0900  -17.7100
            49  O1d O    20.0900  -19.1100
            50  O1d O    21.4900  -17.7100
            51  O1d O    18.6900  -17.7100
            52  C1y C    25.6200  -19.3200
            53  C1y C    24.9200  -20.5100
            54  C1y C    25.6200  -21.7700
            55  C1y C    27.0200  -21.7700
            56  O2x O    27.7200  -20.5100
            57  C1y C    27.0200  -19.3200
            58  O2a O    24.9200  -22.9600
            59  O2a O    23.5200  -20.5100
            60  C1b C    27.7200  -22.9600
            61  O2a O    27.7200  -18.0600
            62  S4a S    22.1200  -20.5100
            63  O1d O    20.7200  -20.5100
            64  O1d O    22.1200  -19.1100
            65  O1d O    22.1200  -21.9100
            66  S4a S    23.5200  -22.9600
            67  O1d O    22.1200  -22.9600
            68  O1d O    23.5200  -24.3600
            69  O1d O    23.5200  -21.5600
            70  O2a O    27.0200  -24.1500
            71  S4a S    27.0200  -25.5500
            72  O1d O    27.0200  -26.9500
            73  O1d O    25.6200  -25.5500
            74  O1d O    28.4200  -25.5500
            75  S4a S    27.7200  -16.6600
            76  O1d O    27.7200  -15.2600
            77  O1d O    29.1200  -16.6600
            78  O1d O    26.3200  -16.6600
BOND        80
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     4   9 1 #Up
            10    2  10 1 #Down
            11    5  11 1 #Down
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   12  15 2
            16    8  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 2
            20    9  20 1
            21   20  21 1
            22   20  22 2
            23   20  23 2
            24    7  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
            28   25  28 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   29  34 1
            35   33  35 1 #Up
            36   30  36 1 #Up
            37   34  37 1 #Down
            38   31  38 1 #Down
            39   37  39 1
            40   39  40 1
            41   39  41 2
            42   39  42 2
            43   35  43 1
            44   43  44 1
            45   44  45 1
            46   44  46 2
            47   44  47 2
            48   36  48 1
            49   48  49 1
            50   48  50 2
            51   48  51 2
            52   38  52 1 #Down
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   52  57 1
            59   54  58 1 #Up
            60   53  59 1 #Down
            61   55  60 1 #Down
            62   57  61 1 #Either
            63   59  62 1
            64   62  63 1
            65   62  64 2
            66   62  65 2
            67   58  66 1
            68   66  67 1
            69   66  68 2
            70   66  69 2
            71   60  70 1
            72   70  71 1
            73   71  72 1
            74   71  73 2
            75   71  74 2
            76   61  75 1
            77   75  76 1
            78   75  77 2
            79   75  78 2
            80   29  11 1 #Up
BRACKET     1    17.0800  -16.3800   17.0800  -10.1500
            1    23.5900  -12.9500   23.5900  -19.1100
            1  n
  ORIGINAL  1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51
  REPEAT    1 
///
ENTRY       D10650                      Drug
NAME        Muparfostat sodium (USAN)
FORMULA     C12H14O35PS7. (C6H7O14S3. 3Na)n. 9Na
REMARK      Chemical structure group: DG01843
EFFICACY    Antineoplastic
DBLINKS     CAS: 1020105-88-7
            PubChem: 254741611
ATOM        90
            1   C1y C    14.1400   -9.8700
            2   C1y C    12.7400   -9.8700
            3   C1y C    12.0400  -11.0600
            4   C1y C    12.7400  -12.3200
            5   C1y C    14.1400  -12.3200
            6   O2x O    14.8400  -11.1300
            7   C1b C    14.8400   -8.6800
            8   O2a O    10.6400  -11.0600
            9   O2a O    12.0400  -13.5800
            10  O2a O    12.0400   -8.6800
            11  O2a O    14.8400  -13.5100
            12  S4a S    12.0400   -7.2800
            13  O1d O    12.0400   -5.8800 #-
            14  O1d O    13.4400   -7.2800
            15  O1d O    10.6400   -7.2800
            16  S4a S     9.2400  -11.0600
            17  O1d O     7.8400  -11.0600 #-
            18  O1d O     9.2400   -9.6600
            19  O1d O     9.2400  -12.4600
            20  S4a S    12.0400  -14.9800
            21  O1d O    12.0400  -16.3800 #-
            22  O1d O    13.4400  -14.9800
            23  O1d O    10.6400  -14.9800
            24  O2b O    16.1000   -7.9800
            25  P1b P    16.1000   -6.5800
            26  O1c O    16.1000   -5.1800 #-
            27  O1c O    14.7000   -6.5800
            28  O1c O    17.5000   -6.5800 #-
            29  C1y C    20.7200  -13.5800
            30  C1y C    21.4200  -14.7700
            31  C1y C    22.8200  -14.7700
            32  O2x O    23.5200  -13.5800
            33  C1y C    22.8200  -12.3900
            34  C1y C    21.4200  -12.3900
            35  C1b C    23.5200  -11.1300
            36  O2a O    20.7200  -16.0300
            37  O2a O    20.7200  -11.1300
            38  O2a O    23.5200  -16.0300
            39  S4a S    19.3200  -11.1300
            40  O1d O    17.9200  -11.1300 #-
            41  O1d O    19.3200   -9.7300
            42  O1d O    19.3200  -12.5300
            43  O2a O    22.8200   -9.9400
            44  S4a S    22.8200   -8.5400
            45  O1d O    22.8200   -7.1400 #-
            46  O1d O    24.2200   -8.5400
            47  O1d O    21.4200   -8.5400
            48  S4a S    20.7200  -17.4300
            49  O1d O    20.7200  -18.8300 #-
            50  O1d O    22.1200  -17.4300
            51  O1d O    19.3200  -17.4300
            52  C1y C    27.9300  -19.7400
            53  C1y C    27.2300  -20.9300
            54  C1y C    27.9300  -22.1900
            55  C1y C    29.3300  -22.1900
            56  O2x O    30.0300  -20.9300
            57  C1y C    29.3300  -19.7400
            58  O2a O    27.2300  -23.3800
            59  O2a O    25.8300  -20.9300
            60  C1b C    30.0300  -23.3800
            61  O2a O    30.0300  -18.4800
            62  S4a S    24.4300  -20.9300
            63  O1d O    23.0300  -20.9300 #-
            64  O1d O    24.4300  -19.5300
            65  O1d O    24.4300  -22.3300
            66  S4a S    25.8300  -23.3800
            67  O1d O    24.4300  -23.3800 #-
            68  O1d O    25.8300  -24.7800
            69  O1d O    25.8300  -21.9800
            70  O2a O    29.3300  -24.5700
            71  S4a S    29.3300  -25.9700
            72  O1d O    29.3300  -27.3700 #-
            73  O1d O    27.9300  -25.9700
            74  O1d O    30.7300  -25.9700
            75  S4a S    30.0300  -17.0800
            76  O1d O    30.0300  -15.6800 #-
            77  O1d O    31.4300  -17.0800
            78  O1d O    28.6300  -17.0800
            79  Z   Na   15.7500   -3.7800 #+
            80  Z   Na   17.5000   -5.5300 #+
            81  Z   Na    5.8100  -11.0600 #+
            82  Z   Na   11.9700  -17.4300 #+
            83  Z   Na   11.8300   -4.6900 #+
            84  Z   Na   17.5000  -12.2500 #+
            85  Z   Na   23.8000   -7.3500 #+
            86  Z   Na   19.0400  -18.7600 #+
            87  Z   Na   22.7500  -23.3100 #+
            88  Z   Na   29.2600  -28.5600 #+
            89  Z   Na   29.6100  -14.3500 #+
            90  Z   Na   21.2800  -20.9300 #+
BOND        80
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     4   9 1 #Up
            10    2  10 1 #Down
            11    5  11 1 #Down
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   12  15 2
            16    8  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 2
            20    9  20 1
            21   20  21 1
            22   20  22 2
            23   20  23 2
            24    7  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
            28   25  28 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   29  34 1
            35   33  35 1 #Up
            36   30  36 1 #Up
            37   34  37 1 #Down
            38   31  38 1 #Down
            39   37  39 1
            40   39  40 1
            41   39  41 2
            42   39  42 2
            43   35  43 1
            44   43  44 1
            45   44  45 1
            46   44  46 2
            47   44  47 2
            48   36  48 1
            49   48  49 1
            50   48  50 2
            51   48  51 2
            52   29  11 1 #Up
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   52  57 1
            59   54  58 1 #Up
            60   53  59 1 #Down
            61   55  60 1 #Down
            62   57  61 1 #Either
            63   59  62 1
            64   62  63 1
            65   62  64 2
            66   62  65 2
            67   58  66 1
            68   66  67 1
            69   66  68 2
            70   66  69 2
            71   60  70 1
            72   70  71 1
            73   71  72 1
            74   71  73 2
            75   71  74 2
            76   61  75 1
            77   75  76 1
            78   75  77 2
            79   75  78 2
            80   38  52 1 #Down
BRACKET     1    17.1500  -19.3200   17.1500   -7.0700
            1    25.3400   -7.0000   25.3400  -19.2500
            1  n
  ORIGINAL  1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51  84  85  86
  REPEAT    1 
///
ENTRY       D10651                      Drug
NAME        Orilotimod (USAN/INN)
FORMULA     C16H19N3O5
EXACT_MASS  333.1325
MOL_WEIGHT  333.3392
REMARK      Chemical structure group: DG01844
EFFICACY    Antipsoriatic
COMMENT     Treatment of moderate to severe plaque psoriasis
DBLINKS     CAS: 186087-26-3
            PubChem: 254741612
ATOM        24
            1   C8y C    15.1200  -17.0800
            2   N4x N    15.5400  -18.4100
            3   C8x C    16.9400  -18.4100
            4   C8y C    17.3600  -17.0800
            5   C8y C    16.2400  -16.2400
            6   C8x C    16.1700  -14.8400
            7   C8x C    14.8400  -14.2800
            8   C8x C    13.7200  -15.0500
            9   C8x C    13.8600  -16.4500
            10  C1b C    18.5500  -16.3800
            11  C1c C    19.8100  -17.0800
            12  N1b N    21.0000  -16.3800
            13  C5a C    22.1900  -17.0800
            14  C1b C    23.4500  -16.3800
            15  C1b C    24.6400  -17.0800
            16  C1c C    25.8300  -16.3800
            17  C6a C    27.0900  -17.0800
            18  O6a O    28.2800  -16.3800
            19  N1a N    25.8300  -14.9800
            20  O5a O    22.1900  -18.4800
            21  O6a O    27.0900  -18.4800
            22  C6a C    19.8100  -18.4800
            23  O6a O    21.0000  -19.1800
            24  O6a O    18.6200  -19.1800
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 1 #Up
            21   13  20 2
            22   17  21 2
            23   22  23 1
            24   22  24 2
            25   11  22 1 #Up
///
ENTRY       D10652                      Drug
NAME        Palbociclib isethionate (USAN)
FORMULA     C24H29N7O2. C2H6O4S
EXACT_MASS  573.237
MOL_WEIGHT  573.6644
CLASS       Antineoplastic
             DG03138  CDK inhibitor
REMARK      ATC code: L01EF01
            Chemical structure group: DG01831
            Product (DG01831): D10372<JP/US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
INTERACTION  
DBLINKS     CAS: 827022-33-3
            PubChem: 254741613
ATOM        40
            1   C1x C    21.9916  -16.6887
            2   N1x N    21.9916  -15.2920
            3   C1x C    20.7346  -14.5937
            4   C1x C    19.5474  -15.2920
            5   N1y N    19.5474  -16.6887
            6   C1x C    20.7346  -17.3870
            7   C8y C    18.2904  -17.4568
            8   C8x C    17.1033  -16.7585
            9   C8x C    15.9161  -17.4568
            10  C8y C    15.9161  -18.8535
            11  N5x N    17.1033  -19.5518
            12  C8x C    18.2904  -18.8535
            13  N1b N    14.6592  -19.5518
            14  C8y C    13.4720  -18.8535
            15  N5x N    13.4720  -17.3870
            16  C8y C    12.2848  -16.6887
            17  C8y C    11.0279  -17.3870
            18  C8x C    11.0279  -18.8535
            19  N5x N    12.2848  -19.5518
            20  N4y N    12.2848  -15.2920
            21  C8y C    11.0279  -14.5937
            22  C8y C     9.8407  -15.2920
            23  C8y C     9.8407  -16.6887
            24  C1y C    13.4720  -14.5937
            25  C5a C     8.6535  -14.5937
            26  C1a C     7.4664  -15.2920
            27  O5a O     8.6535  -13.1970
            28  O5x O    11.0279  -13.1970
            29  C1a C     8.6535  -17.3870
            30  C1x C    14.7988  -15.0127
            31  C1x C    15.6368  -13.8953
            32  C1x C    14.7988  -12.7780
            33  C1x C    13.4720  -13.1970
            34  C1b C    26.9497  -17.1775
            35  S4a S    28.3463  -17.1775
            36  O1d O    28.3463  -15.7808
            37  O1d O    29.7430  -17.1775
            38  O1d O    28.3463  -18.5741
            39  C1b C    26.2514  -15.9903
            40  O1a O    24.8547  -15.9903
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   20  24 1
            28   22  25 1
            29   25  26 1
            30   25  27 2
            31   21  28 2
            32   23  29 1
            33   24  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   24  33 1
            38   34  35 1
            39   35  36 1
            40   35  37 2
            41   35  38 2
            42   34  39 1
            43   39  40 1
///
ENTRY       D10653                      Drug
NAME        Peficitinib (USAN/INN)
FORMULA     C18H22N4O2
EXACT_MASS  326.1743
MOL_WEIGHT  326.3929
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      ATC code: L04AA49
            Chemical structure group: DG01853
            Product (DG01853): D10721<JP>
EFFICACY    Antirheumatic, Immunosuppressant, Janus kinase (JAK) inhibitor
COMMENT     Prevention of rejection in solid organ transplantation, Treatment of psoriasis, Treatment of rheumatoid arthritis
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
INTERACTION  
DBLINKS     CAS: 944118-01-8
            PubChem: 254741614
            PDB-CCD: 9T6
ATOM        24
            1   C1y C    23.7460  -21.4370
            2   C8x C    21.8230  -17.2190
            3   C8y C    21.8230  -18.4596
            4   C8y C    22.8974  -19.0799
            5   C8y C    23.9718  -18.4596
            6   C8y C    23.9718  -17.2190
            7   N5x N    22.8974  -16.5987
            8   C8x C    25.1517  -18.8429
            9   C8x C    25.8809  -17.8393
            10  N4x N    25.1517  -16.8356
            11  C5a C    20.7487  -19.0799
            12  N1a N    19.6742  -18.4596
            13  O5a O    20.7487  -20.3205
            14  N1b N    22.8974  -20.3205
            15  C1y C    25.3165  -20.7438
            16  C1y C    23.6839  -22.3675
            17  C1x C    22.7447  -24.0510
            18  C1x C    26.8250  -21.1780
            19  C1z C    24.9354  -23.4819
            20  C1y C    27.1972  -22.7908
            21  C1x C    26.4950  -24.0314
            22  C1x C    24.7582  -22.0663
            23  C1x C    25.4406  -23.0498
            24  O1a O    25.2565  -24.6802
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    3  11 1
            12   11  12 1
            13   11  13 2
            14    4  14 1
            15    1  14 1
            16    1  15 1
            17    1  16 1
            18   16  17 1
            19   15  18 1
            20   17  19 1
            21   18  20 1
            22   20  21 1
            23   19  21 1
            24   15  22 1
            25   19  22 1
            26   20  23 1
            27   16  23 1
            28   19  24 1
///
ENTRY       D10654                      Drug
NAME        Pevonedistat hydrochloride (JAN/USAN)
FORMULA     C21H25N5O4S. HCl
EXACT_MASS  479.1394
MOL_WEIGHT  479.9802
REMARK      Chemical structure group: DG01832
EFFICACY    Antineoplastic
COMMENT     Oncology
TARGET      NAE1 [HSA:8883] [KO:K04532]
DBLINKS     CAS: 1160295-21-5
            PubChem: 254741615
ATOM        32
            1   C8x C    13.9300  -18.5500
            2   C8x C    13.9300  -19.9500
            3   C8y C    15.1200  -20.6500
            4   C8y C    16.3800  -19.9500
            5   C8x C    16.3800  -18.5500
            6   C8x C    15.1200  -17.8500
            7   C1x C    15.4000  -22.0500
            8   C1x C    16.8000  -22.1900
            9   C1y C    17.4300  -20.8600
            10  N1b N    18.6900  -20.1600
            11  C8y C    18.6900  -18.7600
            12  C8y C    19.8800  -18.0600
            13  C8y C    19.8800  -16.6600
            14  N5x N    18.6900  -15.9600
            15  C8x C    17.4300  -16.6600
            16  N5x N    17.4300  -18.0600
            17  C8x C    21.2100  -18.4800
            18  C8x C    22.0500  -17.3600
            19  N4y N    21.2100  -16.2400
            20  C1y C    21.6300  -14.9100
            21  C1x C    22.9600  -14.4900
            22  C1y C    22.9600  -13.0900
            23  C1y C    21.6300  -12.6700
            24  C1x C    20.8600  -13.7900
            25  O1a O    21.2100  -11.3400
            26  C1b C    24.0800  -12.3200
            27  O2a O    25.2700  -13.0200
            28  S4a S    26.6700  -13.0200
            29  O3c O    26.6700  -11.6200
            30  O3c O    26.6700  -14.4200
            31  N1a N    28.0700  -13.0200
            32  X   Cl   27.4400  -18.2700
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    4   9 1
            11    9  10 1 #Up
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 2
            21   18  19 1
            22   13  19 1
            23   20  19 1 #Up
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   20  24 1
            29   23  25 1 #Down
            30   22  26 1 #Down
            31   26  27 1
            32   27  28 1
            33   28  29 2
            34   28  30 2
            35   28  31 1
///
ENTRY       D10655                      Drug
NAME        Plazomicin sulfate (USAN);
            Zemdri (TN)
FORMULA     C25H48N6O10. xH2SO4
CLASS       Antibacterial
             DG01447  Aminoglycoside antibiotic
REMARK      ATC code: J01GB14
            Chemical structure group: DG01833
            Product (DG01833): D10655<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Aminoglycoside
TARGET      30S ribosomal subunit
INTERACTION  
DBLINKS     CAS: 1380078-95-4
            PubChem: 254741616
ATOM        46
            1   C1x C     9.1223  -17.7189
            2   C1z C     9.1223  -19.1143
            3   C1y C    10.3782  -19.8120
            4   C1y C    11.5642  -19.1143
            5   C1y C    11.5642  -17.7189
            6   O2x O    10.3782  -17.0212
            7   O2a O    12.8201  -17.0212
            8   O1a O    12.8201  -19.8817
            9   N1b N    10.3782  -21.2073
            10  O1a O     7.7270  -19.1143
            11  C1a C     8.4246  -20.3701
            12  C1a C     9.1223  -21.9748
            13  C1y C    14.0061  -16.3235
            14  C1y C    15.2620  -17.0212
            15  C1x C    16.4480  -16.3235
            16  C1y C    16.4480  -14.9282
            17  C1y C    15.1922  -14.2305
            18  C1y C    14.0061  -14.9282
            19  N1b N    15.2620  -18.4166
            20  O1a O    12.8201  -14.2305
            21  N1a N    17.7039  -14.2305
            22  C5a C    16.4480  -19.1143
            23  C1c C    17.6341  -18.4166
            24  O5a O    16.4480  -20.5096
            25  C1b C    18.8202  -19.1143
            26  O1a O    17.6341  -17.0212
            27  C1b C    20.0062  -18.4166
            28  N1a N    21.1923  -19.1143
            29  O2a O    15.1922  -12.8351
            30  C1y C    16.4480  -12.1374
            31  O2x O    17.6341  -12.8351
            32  C2y C    18.8202  -12.1374
            33  C2x C    18.8202  -10.7420
            34  C1x C    17.6341  -10.0444
            35  C1y C    16.4480  -10.7420
            36  N1a N    15.1922  -10.0444
            37  C1b C    20.0760  -12.8351
            38  N1b N    20.0760  -14.2305
            39  C1b C    21.2621  -14.9282
            40  C1b C    22.4481  -14.2305
            41  O1a O    23.6342  -14.9282
            42  O1d O    26.3552  -19.1143
            43  S4a S    26.3552  -20.5096
            44  O1d O    26.3552  -21.9050
            45  O1d O    27.7505  -20.5096
            46  O1d O    24.9598  -20.5096
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     4   8 1 #Down
            9     3   9 1 #Up
            10    2  10 1 #Up
            11    2  11 1 #Down
            12    9  12 1
            13   13   7 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   18  20 1 #Up
            22   16  21 1 #Up
            23   19  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   23  26 1 #Up
            28   25  27 1
            29   27  28 1
            30   17  29 1 #Down
            31   30  29 1 #Down
            32   30  31 1
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   30  35 1
            38   35  36 1 #Down
            39   32  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   42  43 2
            45   43  44 2
            46   43  45 1
            47   43  46 1
BRACKET     1    23.9400  -22.4000   23.9400  -18.4100
            1    28.9100  -18.4100   28.9100  -22.4000
            1  x
  ORIGINAL  1   42  43  44  45  46
  REPEAT    1 
///
ENTRY       D10656                      Drug
NAME        Polmacoxib (USAN/INN)
FORMULA     C18H16FNO4S
EXACT_MASS  361.0784
MOL_WEIGHT  361.3873
CLASS       Anti-inflammatory
             DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
              DG01922  Selective COX2 inhibitor
               DG01907  Anti-inflammatory drug, coxibs
REMARK      ATC code: M01AH07
EFFICACY    Anti-inflammatory, COX-2 inhibitor
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
INTERACTION  
DBLINKS     CAS: 301692-76-2
            PubChem: 254741617
            PDB-CCD: 949
ATOM        25
            1   C1z C    24.5700  -16.6600
            2   O2x O    23.7300  -15.5400
            3   C2y C    22.4000  -15.9600
            4   C2y C    22.4000  -17.3600
            5   C5x C    23.7300  -17.7800
            6   O5x O    24.2900  -19.3200
            7   C8x C    18.7600  -18.0600
            8   C8x C    18.7600  -19.4600
            9   C8y C    19.9500  -20.1600
            10  C8x C    21.2100  -19.4600
            11  C8y C    21.2100  -18.0600
            12  C8x C    19.9500  -17.3600
            13  C8y C    18.7600  -13.8600
            14  C8x C    18.7600  -15.2600
            15  C8x C    19.9500  -15.9600
            16  C8y C    21.2100  -15.2600
            17  C8x C    21.2100  -13.8600
            18  C8x C    19.9500  -13.1600
            19  S4a S    17.5700  -13.1600
            20  O3c O    18.2700  -11.9700
            21  O3c O    16.8700  -14.4200
            22  N1a N    16.3100  -12.4600
            23  C1a C    25.6200  -15.8200
            24  C1a C    25.7600  -17.3600
            25  X   F    19.9500  -21.5600
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1
            25    1  23 1
            26    1  24 1
            27    9  25 1
///
ENTRY       D10657                      Drug
NAME        Pradigastat sodium (USAN)
FORMULA     C25H23F3N3O2. Na
EXACT_MASS  477.164
MOL_WEIGHT  477.454
REMARK      Chemical structure group: DG01846
EFFICACY    Antidyslipidemia (hypertriglyceridemic), Diacylglycerol acyltransferase 1 inhibitor
COMMENT     Lowering of triglycerides in patients with chylomicronemia
TARGET      DGAT1 [HSA:8694] [KO:K11155]
DBLINKS     CAS: 956136-98-4
            PubChem: 254741618
ATOM        34
            1   C1y C    19.2500   -9.8000
            2   C8x C     9.4500  -16.8700
            3   N5x N     9.4500  -18.2700
            4   C8y C    10.6624  -18.9700
            5   C8x C    11.8749  -18.2700
            6   C8x C    11.8749  -16.8700
            7   C8y C    10.6624  -16.1700
            8   C8x C    13.0873  -14.7700
            9   C8y C    11.8749  -14.0700
            10  N1b N    10.6624  -14.7700
            11  C8x C    14.2997  -14.0700
            12  C8y C    14.2997  -12.6700
            13  N5x N    13.0873  -11.9700
            14  C8x C    11.8749  -12.6700
            15  C8y C    15.5122  -11.9700
            16  C8x C    16.7453  -12.6822
            17  C8x C    17.9579  -11.9824
            18  C8y C    17.9581  -10.5824
            19  C8x C    16.7250   -9.8702
            20  C8x C    15.5124  -10.5700
            21  C1d C    10.6624  -20.3700
            22  X   F    12.0624  -20.3700
            23  X   F     9.2624  -20.3700
            24  X   F    10.6624  -21.7700
            25  C1x C    20.4768  -10.4745
            26  C1x C    21.6743   -9.7492
            27  C1y C    21.6450   -8.3495
            28  C1x C    20.4182   -7.6751
            29  C1x C    19.2207   -8.4003
            30  C1b C    22.8574   -7.6495
            31  C6a C    24.0699   -8.3495
            32  O6a O    24.0699   -9.7495 #-
            33  O6a O    25.2823   -7.6495
            34  Z   Na   23.9400  -12.6700 #+
BOND        36
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     8   9 1
            8     9  10 1
            9     7  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   12  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    4  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26    1  18 1 #Up
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32    1  29 1
            33   27  30 1 #Down
            34   30  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D10658                      Drug
NAME        Ralimetinib (USAN/INN)
FORMULA     C24H29FN6
EXACT_MASS  420.2438
MOL_WEIGHT  420.5257
REMARK      Chemical structure group: DG01847
EFFICACY    Antineoplastic, Mitogen-activated protein kinase inhibitor
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 862505-00-8
            PubChem: 254741619
ATOM        31
            1   C8x C    18.2769  -13.3761
            2   C8y C    18.2769  -14.7769
            3   N5x N    19.4900  -15.4773
            4   C8y C    20.7032  -14.7769
            5   C8y C    20.7032  -13.3761
            6   C8x C    19.4900  -12.6757
            7   N4y N    22.0354  -15.2097
            8   C8y C    22.8588  -14.0765
            9   N5x N    22.0354  -12.9433
            10  C8y C    17.0638  -15.4773
            11  C8y C    17.0638  -16.8781
            12  N4x N    15.7315  -15.0444
            13  C8y C    14.9082  -16.1777
            14  N5x N    15.7315  -17.3109
            15  C8y C    18.2769  -17.5785
            16  C8x C    18.2769  -18.9793
            17  C8x C    19.4900  -19.6797
            18  C8y C    20.7032  -18.9793
            19  C8x C    20.7032  -17.5785
            20  C8x C    19.4900  -16.8781
            21  X   F    21.9163  -19.6797
            22  C1d C    13.5074  -16.1777
            23  C1a C    13.5074  -14.7769
            24  C1a C    13.5074  -17.5785
            25  C1a C    12.1066  -16.1777
            26  N1a N    24.2596  -14.0765
            27  C1b C    22.3979  -16.5628
            28  C1d C    23.7510  -16.9254
            29  C1a C    23.3185  -18.3485
            30  C1a C    24.1136  -15.5724
            31  C1a C    25.1041  -17.2880
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12   10  11 2
            13   10  12 1
            14   12  13 1
            15   13  14 2
            16   11  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   18  21 1
            25   13  22 1
            26   22  23 1
            27   22  24 1
            28   22  25 1
            29    8  26 1
            30    7  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
///
ENTRY       D10659                      Drug
NAME        Ralimetinib mesylate (USAN)
FORMULA     C24H29FN6. (CH4SO3)2
EXACT_MASS  612.22
MOL_WEIGHT  612.737
REMARK      Chemical structure group: DG01847
EFFICACY    Antineoplastic, Mitogen-activated protein kinase inhibitor
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 862507-23-1
            PubChem: 254741620
ATOM        41
            1   C8x C    15.7500  -13.3700
            2   C8y C    15.7500  -14.7700
            3   N5x N    17.0100  -15.4700
            4   C8y C    18.2000  -14.7700
            5   C8y C    18.2000  -13.3700
            6   C8x C    17.0100  -12.6700
            7   N4y N    19.5300  -15.1900
            8   C8y C    20.3700  -14.0700
            9   N5x N    19.5300  -12.8800
            10  C8y C    14.5600  -15.4700
            11  C8y C    14.5600  -16.8700
            12  N4x N    13.2300  -14.9800
            13  C8y C    12.3900  -16.1700
            14  N5x N    13.2300  -17.2900
            15  C8y C    15.7500  -17.5700
            16  C8x C    15.7500  -18.9000
            17  C8x C    17.0100  -19.6000
            18  C8y C    18.2000  -18.9000
            19  C8x C    18.2000  -17.5700
            20  C8x C    17.0100  -16.8700
            21  X   F    19.3900  -19.6000
            22  C1d C    11.0600  -16.1700
            23  C1a C    11.0600  -14.7700
            24  C1a C    11.0600  -17.5700
            25  C1a C     9.6600  -16.1700
            26  N1a N    21.7700  -14.0700
            27  C1b C    19.8800  -16.5200
            28  C1d C    21.2100  -16.8700
            29  C1a C    20.7900  -18.3400
            30  C1a C    21.5600  -15.4700
            31  C1a C    22.6100  -17.2200
            32  S4a S    28.4900  -15.7500
            33  C1a C    27.0900  -15.7500
            34  O1d O    29.8900  -15.7500
            35  O1d O    28.4900  -14.3500
            36  O1d O    28.4900  -17.1500
            37  S4a S    28.4900  -15.7500
            38  C1a C    27.0900  -15.7500
            39  O1d O    29.8900  -15.7500
            40  O1d O    28.4900  -14.3500
            41  O1d O    28.4900  -17.1500
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12   10  11 2
            13   10  12 1
            14   12  13 1
            15   13  14 2
            16   11  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   18  21 1
            25   13  22 1
            26   22  23 1
            27   22  24 1
            28   22  25 1
            29    8  26 1
            30    7  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35   32  33 1
            36   32  34 1
            37   32  35 2
            38   32  36 2
            39   37  38 1
            40   37  39 1
            41   37  40 2
            42   37  41 2
BRACKET     1    25.3400  -17.7800   25.3400  -13.7200
            1    31.0800  -13.7200   31.0800  -17.7800
            1  2
  ORIGINAL  1   32  33  34  35  36
  REPEAT    1   37  38  39  40  41
///
ENTRY       D10660                      Drug
NAME        Relamorelin (USAN/INN)
FORMULA     C43H50N8O5S
EXACT_MASS  790.3625
MOL_WEIGHT  790.9727
EFFICACY    Laxative, Growth hormone secretagogue receptor (GHSR) agonist
TARGET      GHSR [HSA:2693] [KO:K04284]
DBLINKS     CAS: 661472-41-9
            PubChem: 254741621
ATOM        57
            1   O5a O    19.5295  -13.5095
            2   C1c C    22.3294  -15.7494
            3   C5a C    21.6294  -14.5595
            4   C1b C    23.7293  -15.7494
            5   C8y C    24.4293  -14.5595
            6   N1b N    22.3294  -13.2995
            7   C8x C    23.7293  -13.2995
            8   C8x C    25.8292  -14.5595
            9   C8x C    26.5292  -13.2995
            10  C8x C    25.8292  -12.1096
            11  C8x C    24.4293  -12.1096
            12  C1z C    21.2794  -11.9696
            13  C1x C    22.5393  -11.3396
            14  C1x C    22.6793  -10.0097
            15  N1x N    21.4894   -9.1697
            16  C1x C    20.2294   -9.7997
            17  C1x C    20.1594  -11.1996
            18  C5a C    20.0894  -12.6696
            19  N1a N    19.1095  -11.6896
            20  O5a O    20.2294  -14.5595
            21  N1b N    18.1995  -18.3393
            22  C5a C    17.4996  -17.0794
            23  C1c C    16.0996  -17.0794
            24  C1b C    15.3996  -15.8894
            25  C8y C    13.9997  -15.8894
            26  C8y C    13.1597  -14.7695
            27  C8y C    11.8298  -15.1895
            28  S2x S    11.8298  -16.5894
            29  C8x C    13.1597  -17.0094
            30  C8x C    13.4397  -13.3695
            31  C8x C    12.3898  -12.4596
            32  C8x C    11.1298  -12.8796
            33  C8x C    10.7798  -14.2795
            34  O5a O    18.1995  -15.8894
            35  C1c C    19.5995  -18.3393
            36  C5a C    20.2994  -17.0794
            37  O5a O    19.5995  -15.8894
            38  N1b N    21.6994  -17.0794
            39  C1b C    20.2994  -19.5293
            40  C8y C    21.6994  -19.5293
            41  C8x C    22.3994  -18.3393
            42  C8y C    22.6093  -20.5792
            43  C8y C    23.9393  -20.0193
            44  N4x N    23.7993  -18.6193
            45  C8x C    22.4693  -21.9792
            46  C8x C    23.5893  -22.7491
            47  C8x C    24.9192  -22.1892
            48  C8x C    25.0592  -20.7892
            49  C1x C    13.9997  -23.1691
            50  N1x N    15.3996  -23.1691
            51  C1x C    16.0996  -21.9792
            52  C1y C    15.3996  -20.7192
            53  C1x C    13.9997  -20.7192
            54  C1x C    13.2997  -21.9792
            55  C5a C    16.0996  -19.5293
            56  N1b N    15.3996  -18.3393
            57  O5a O    17.4996  -19.5293
BOND        63
            1     2   3 1
            2     2   4 1
            3     4   5 1
            4     3   6 1
            5     5   7 1
            6     5   8 2
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    7  11 2
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   12  18 1
            19   18  19 1
            20   18   1 2
            21    3  20 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 2
            31   26  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   27  33 2
            36   22  34 2
            37   21  35 1
            38   35  36 1 #Up
            39   36  37 2
            40   36  38 1
            41   35  39 1
            42   39  40 1
            43   40  41 2
            44   40  42 1
            45   42  43 1
            46   43  44 1
            47   41  44 1
            48   42  45 2
            49   45  46 1
            50   46  47 2
            51   47  48 1
            52   43  48 2
            53    2  38 1 #Down
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   52  53 1
            58   53  54 1
            59   49  54 1
            60   52  55 1
            61   55  56 1
            62   55  57 2
            63   23  56 1 #Down
///
ENTRY       D10661                      Drug
NAME        Ricolinostat (USAN/INN)
FORMULA     C24H27N5O3
EXACT_MASS  433.2114
MOL_WEIGHT  433.5029
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
COMMENT     Treatment of hematologic malignancies
TARGET      HDAC6 [HSA:10013] [KO:K11407]
DBLINKS     CAS: 1316214-52-4
            PubChem: 254741622
            PDB-CCD: AH4
ATOM        32
            1   C8x C     9.7300  -16.0300
            2   C8x C     9.7300  -17.4300
            3   C8x C    10.9424  -18.1300
            4   C8x C    12.1549  -17.4300
            5   C8y C    12.1549  -16.0300
            6   C8x C    10.9424  -15.3300
            7   N1c N    13.3673  -15.3300
            8   C8y C    13.3673  -13.9300
            9   C8y C    14.5797  -16.0300
            10  N5x N    14.5797  -17.4299
            11  C8x C    15.7922  -18.1299
            12  C8y C    17.0046  -17.4299
            13  C8x C    17.0046  -16.0300
            14  N5x N    15.7922  -15.3300
            15  C5a C    18.2170  -18.1299
            16  N1b N    19.4294  -17.4299
            17  C1b C    20.6419  -18.1299
            18  C1b C    21.8543  -17.4299
            19  C1b C    23.0667  -18.1299
            20  C1b C    24.2792  -17.4299
            21  C1b C    25.4916  -18.1299
            22  C1b C    26.7040  -17.4299
            23  C5a C    27.9165  -18.1299
            24  N1b N    29.1289  -17.4299
            25  O1b O    30.3414  -18.1299
            26  C8x C    14.5818  -13.2288
            27  C8x C    14.5818  -11.8288
            28  C8x C    13.3693  -11.1288
            29  C8x C    12.1549  -11.8300
            30  C8x C    12.1549  -13.2300
            31  O5a O    18.2170  -19.5299
            32  O5a O    27.9165  -19.5299
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27    8  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32    8  30 1
            33   15  31 2
            34   23  32 2
///
ENTRY       D10662                      Drug
NAME        Rimegepant (USAN/INN)
FORMULA     C28H28F2N6O3
EXACT_MASS  534.2191
MOL_WEIGHT  534.5571
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CD06
            Chemical structure group: DG01845
            Product (DG01845): D10663<US>
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1289023-67-1
            PubChem: 254741623
ATOM        39
            1   N1y N    22.5400  -28.9100
            2   C1x C    22.5400  -30.3100
            3   C1x C    23.7300  -31.0100
            4   C1y C    24.9200  -30.3100
            5   C1x C    24.9200  -28.9100
            6   C1x C    23.7300  -28.2800
            7   N4y N    26.1100  -31.0100
            8   C8y C    26.5300  -32.3400
            9   C8y C    27.9300  -32.3400
            10  N4x N    28.3500  -31.0100
            11  C8y C    27.2300  -30.1700
            12  C8x C    25.8300  -33.6000
            13  C8x C    26.5300  -34.7900
            14  C8x C    27.9300  -34.7900
            15  N5x N    28.6300  -33.6000
            16  O5x O    27.2300  -28.8400
            17  C7a C    21.2800  -28.2800
            18  O7a O    20.0900  -28.9800
            19  O6a O    21.2800  -26.8800
            20  C1y C    18.9000  -28.2800
            21  C8x C    16.5900  -31.8500
            22  C8x C    18.0600  -31.8500
            23  N5x N    18.7600  -30.6600
            24  C8y C    18.0600  -29.4000
            25  C8y C    16.5900  -29.4000
            26  C8x C    15.8900  -30.6600
            27  C1y C    15.6800  -28.3500
            28  C1y C    16.0300  -27.0200
            29  C1x C    17.3600  -26.3200
            30  C1x C    18.6200  -26.9500
            31  C8y C    15.0500  -25.9700
            32  C8y C    13.7200  -26.3200
            33  X   F    13.3700  -27.7200
            34  C8x C    15.4000  -24.5700
            35  C8x C    14.3500  -23.5900
            36  C8x C    13.0200  -24.0100
            37  C8y C    12.6700  -25.3400
            38  X   F    11.3400  -25.6900
            39  N1a N    14.3500  -28.7000
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11   7 1
            12    8   7 1
            13    8  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17    9  15 1
            18   11  16 2
            19    1  17 1
            20   17  18 1
            21   17  19 2
            22   20  18 1 #Up
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   28  29 1
            30   29  30 1
            31   27  28 1
            32   24  20 1
            33   25  27 1
            34   30  20 1
            35   31  32 2
            36   32  33 1
            37   31  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   37  38 1
            43   28  31 1 #Down
            44   27  39 1 #Up
///
ENTRY       D10663                      Drug
NAME        Rimegepant sulfate (USAN);
            Nurtec odt (TN);
            Vydura (TN)
FORMULA     (C28H28F2N6O3)2. H2SO4. 3H2O
EXACT_MASS  1220.4373
MOL_WEIGHT  1221.2386
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CD06
            Chemical structure group: DG01845
            Product (DG01845): D10663<US>
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1374024-48-2
            PubChem: 254741624
ATOM        86
            1   O0  O    28.1400  -16.5200
            2   O1d O    26.3900  -22.1900
            3   S4a S    27.7900  -22.1900
            4   O1d O    29.1900  -22.1900
            5   O1d O    27.7900  -20.7900
            6   O1d O    27.7900  -23.5900
            7   N1y N    16.0953  -19.5614
            8   C1x C    16.0953  -20.9703
            9   C1x C    17.2929  -21.6747
            10  C1y C    18.4905  -20.9703
            11  C1x C    18.4905  -19.5614
            12  C1x C    17.2929  -18.9273
            13  N4y N    19.6881  -21.6747
            14  C8y C    20.1107  -23.0132
            15  C8y C    21.4492  -23.0132
            16  N4x N    21.8719  -21.6747
            17  C8y C    20.8152  -20.8294
            18  C8x C    19.4063  -24.2813
            19  C8x C    20.1107  -25.4789
            20  C8x C    21.4492  -25.4789
            21  N5x N    22.1537  -24.2813
            22  O5x O    20.8152  -19.4909
            23  C7a C    14.8273  -18.9273
            24  O7a O    13.6297  -19.6318
            25  O6a O    14.8273  -17.5889
            26  C1y C    12.4321  -18.9273
            27  C8x C    10.1073  -22.5201
            28  C8x C    11.5867  -22.5201
            29  N5x N    12.2912  -21.3225
            30  C8y C    11.5867  -20.0545
            31  C8y C    10.1073  -20.0545
            32  C8x C     9.4029  -21.3225
            33  C1y C     9.1915  -18.9978
            34  C1y C     9.5438  -17.7297
            35  C1x C    10.8822  -17.0253
            36  C1x C    12.1503  -17.6593
            37  C8y C     8.5575  -16.6730
            38  C8y C     7.2190  -17.0253
            39  X   F     6.8668  -18.3638
            40  C8x C     8.9097  -15.2641
            41  C8x C     7.8530  -14.2779
            42  C8x C     6.5146  -14.7005
            43  C8y C     6.1623  -16.0390
            44  X   F     4.8238  -16.3913
            45  N1a N     7.8530  -19.3500
            46  O0  O    28.1400  -16.5200
            47  O0  O    28.1400  -16.5200
            48  N1y N    16.0953  -19.5614
            49  C1x C    16.0953  -20.9703
            50  C1x C    17.2929  -21.6747
            51  C1y C    18.4905  -20.9703
            52  C1x C    18.4905  -19.5614
            53  C1x C    17.2929  -18.9273
            54  N4y N    19.6881  -21.6747
            55  C8y C    20.8152  -20.8294
            56  N4x N    21.8719  -21.6747
            57  C8y C    21.4492  -23.0132
            58  C8y C    20.1107  -23.0132
            59  C8x C    19.4063  -24.2813
            60  C8x C    20.1107  -25.4789
            61  C8x C    21.4492  -25.4789
            62  N5x N    22.1537  -24.2813
            63  O5x O    20.8152  -19.4909
            64  C7a C    14.8273  -18.9273
            65  O7a O    13.6297  -19.6318
            66  C1y C    12.4321  -18.9273
            67  C8y C    11.5867  -20.0545
            68  N5x N    12.2912  -21.3225
            69  C8x C    11.5867  -22.5201
            70  C8x C    10.1073  -22.5201
            71  C8x C     9.4029  -21.3225
            72  C8y C    10.1073  -20.0545
            73  C1y C     9.1915  -18.9978
            74  C1y C     9.5438  -17.7297
            75  C1x C    10.8822  -17.0253
            76  C1x C    12.1503  -17.6593
            77  C8y C     8.5575  -16.6730
            78  C8y C     7.2190  -17.0253
            79  X   F     6.8668  -18.3638
            80  C8y C     6.1623  -16.0390
            81  C8x C     6.5146  -14.7005
            82  C8x C     7.8530  -14.2779
            83  C8x C     8.9097  -15.2641
            84  X   F     4.8238  -16.3913
            85  N1a N     7.8530  -19.3500
            86  O6a O    14.8273  -17.5889
BOND        92
            1     2   3 1
            2     3   4 1
            3     3   5 2
            4     3   6 2
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    7  12 1
            11   10  13 1
            12   14  15 2
            13   15  16 1
            14   16  17 1
            15   17  13 1
            16   14  13 1
            17   14  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   15  21 1
            22   17  22 2
            23    7  23 1
            24   23  24 1
            25   23  25 2
            26   26  24 1 #Up
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 2
            32   27  32 1
            33   34  35 1
            34   35  36 1
            35   33  34 1
            36   30  26 1
            37   31  33 1
            38   36  26 1
            39   37  38 2
            40   38  39 1
            41   37  40 1
            42   40  41 2
            43   41  42 1
            44   42  43 2
            45   38  43 1
            46   43  44 1
            47   34  37 1 #Down
            48   33  45 1 #Up
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   48  53 1
            55   51  54 1
            56   58  57 2
            57   57  56 1
            58   56  55 1
            59   55  54 1
            60   58  54 1
            61   58  59 1
            62   59  60 2
            63   60  61 1
            64   61  62 2
            65   57  62 1
            66   55  63 2
            67   48  64 1
            68   64  65 1
            69   64  86 2
            70   66  65 1 #Up
            71   70  69 2
            72   69  68 1
            73   68  67 2
            74   67  72 1
            75   72  71 2
            76   70  71 1
            77   74  75 1
            78   75  76 1
            79   73  74 1
            80   67  66 1
            81   72  73 1
            82   76  66 1
            83   77  78 2
            84   78  79 1
            85   77  83 1
            86   83  82 2
            87   82  81 1
            88   81  80 2
            89   78  80 1
            90   80  84 1
            91   74  77 1 #Down
            92   73  85 1 #Up
BRACKET     1    26.3900  -17.2900   26.3900  -15.8200
            1    28.7700  -15.8200   28.7700  -17.2900
            1  3
  ORIGINAL  1    1
  REPEAT    1   46  47
            2     3.8500  -25.9700    3.8500  -13.6500
            2    23.1000  -13.6500   23.1000  -25.9700
            2  2
  ORIGINAL  2    7   8   9  10  11  12  13  17  16  15  14  18  19  20  21  22
            2   23  24  26  30  29  28  27  32  31  33  34  35  36  37  38  39
            2   43  42  41  40  44  45  25
  REPEAT    2   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            2   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            2   80  81  82  83  84  85  86
///
ENTRY       D10664                      Drug
NAME        Pradigastat (USAN)
FORMULA     C25H24F3N3O2
EXACT_MASS  455.1821
MOL_WEIGHT  455.4722
REMARK      Chemical structure group: DG01846
EFFICACY    Antidyslipidemia (hypertriglyceridemic), Diacylglycerol acyltransferase 1 inhibitor
COMMENT     Lowering of triglycerides in patients with chylomicronemia
TARGET      DGAT1 [HSA:8694] [KO:K11155]
DBLINKS     CAS: 956136-95-1
            PubChem: 254741625
ATOM        33
            1   C1y C    22.9600  -11.9000
            2   C8x C    13.2300  -18.9000
            3   N5x N    13.2300  -20.3000
            4   C8y C    14.4200  -21.0000
            5   C8x C    15.6100  -20.3000
            6   C8x C    15.6100  -18.9000
            7   C8y C    14.4200  -18.2000
            8   C8x C    16.8000  -16.8000
            9   C8y C    15.6100  -16.1000
            10  N1b N    14.4200  -16.8000
            11  C8x C    18.0600  -16.1000
            12  C8y C    18.0600  -14.7000
            13  N5x N    16.8000  -14.0000
            14  C8x C    15.6100  -14.7000
            15  C8y C    19.2500  -14.0000
            16  C8x C    20.4400  -14.7700
            17  C8x C    21.7000  -14.0700
            18  C8y C    21.7000  -12.6700
            19  C8x C    20.4400  -11.9700
            20  C8x C    19.2500  -12.6700
            21  C1d C    14.4200  -22.4000
            22  X   F    15.8200  -22.4000
            23  X   F    13.0200  -22.4000
            24  X   F    14.4200  -23.8000
            25  C1x C    24.2200  -12.5300
            26  C1x C    25.4100  -11.8300
            27  C1y C    25.4100  -10.4300
            28  C1x C    24.1500   -9.7300
            29  C1x C    22.9600  -10.5000
            30  C1b C    26.6000   -9.7300
            31  C6a C    27.7900  -10.4300
            32  O6a O    27.7900  -11.8300
            33  O6a O    28.9800   -9.7300
BOND        36
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     8   9 1
            8     9  10 1
            9     7  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   12  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    4  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26    1  18 1 #Up
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32    1  29 1
            33   27  30 1 #Down
            34   30  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D10665                      Drug
NAME        Samatasvir (USAN/INN)
FORMULA     C47H48N8O6S2
EXACT_MASS  884.3138
MOL_WEIGHT  885.064
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
EFFICACY    Antiviral, NS5A inhibitor
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1312547-19-5
            PubChem: 254741626
ATOM        63
            1   O5a O    29.1900  -18.0600
            2   C5a C    29.9600  -19.2500
            3   N1y N    31.3600  -19.1100
            4   C1y C    31.9900  -17.8500
            5   C1x C    32.4100  -20.0900
            6   C1x C    33.6000  -19.4600
            7   C1x C    33.3900  -18.0600
            8   C1c C    29.3300  -20.5100
            9   N1b N    27.9300  -20.5100
            10  C7a C    27.3000  -21.7000
            11  O6a O    28.0000  -22.9600
            12  C8y C    30.0300  -21.7000
            13  C8x C    29.3300  -22.9600
            14  C8x C    30.0300  -24.1500
            15  C8x C    31.4300  -24.1500
            16  C8x C    32.1300  -22.8900
            17  C8x C    31.4300  -21.7000
            18  N1b N    12.0400  -15.0500
            19  C7a C    10.8500  -15.7500
            20  O7a O     9.6600  -15.0500
            21  C1a C     8.4000  -15.7500
            22  O6a O    10.8500  -17.1500
            23  C1y C    14.4900  -10.7100
            24  N1y N    13.3000  -11.5500
            25  C1x C    12.1800  -10.7100
            26  C1x C    12.6000   -9.3800
            27  C1x C    14.0000   -9.3800
            28  C5a C    13.3000  -12.9500
            29  C1c C    12.0400  -13.6500
            30  O5a O    14.4900  -13.6500
            31  C1c C    10.8500  -12.8800
            32  C1a C     9.6600  -13.5800
            33  C1a C    10.8500  -11.4800
            34  C8y C    15.8900  -10.7100
            35  N4x N    16.7300  -11.8300
            36  C8y C    18.0600  -11.4100
            37  C8y C    18.0600  -10.0100
            38  N5x N    16.7300   -9.5900
            39  C8x C    19.2500  -12.1100
            40  C8y C    20.4400  -11.4100
            41  C8x C    20.4400  -10.0100
            42  C8x C    19.2500   -9.3100
            43  C8y C    21.7000  -12.1100
            44  C8x C    21.8400  -13.5100
            45  S2x S    23.1700  -13.7900
            46  C8y C    23.8700  -12.6000
            47  C8y C    22.9600  -11.5500
            48  C8y C    25.2000  -12.0400
            49  C8x C    25.0600  -10.6400
            50  S2x S    23.6600  -10.3600
            51  C8y C    26.3900  -12.7400
            52  C8x C    26.3900  -14.1400
            53  C8x C    27.5800  -14.8400
            54  C8y C    28.8400  -14.1400
            55  C8x C    28.8400  -12.7400
            56  C8x C    27.5800  -12.0400
            57  C8y C    30.0300  -14.8400
            58  N4x N    30.1700  -16.2400
            59  C8y C    31.5700  -16.5200
            60  N5x N    32.2700  -15.3300
            61  C8x C    31.2900  -14.2800
            62  O7a O    25.9000  -21.7000
            63  C1a C    25.2000  -22.9600
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     4   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18    8  12 1 #Up
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   19  22 2
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  23 1
            27   24  23 1
            28   24  28 1
            29   28  29 1
            30   28  30 2
            31   31  32 1
            32   31  33 1
            33   29  31 1 #Up
            34   18  29 1
            35   23  34 1 #Up
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   34  38 2
            41   36  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   37  42 2
            46   40  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 1
            50   46  47 2
            51   43  47 1
            52   46  48 1
            53   48  49 2
            54   49  50 1
            55   47  50 1
            56   48  51 1
            57   51  52 2
            58   52  53 1
            59   53  54 2
            60   54  55 1
            61   55  56 2
            62   51  56 1
            63   54  57 1
            64   57  58 1
            65   58  59 1
            66   59  60 2
            67   60  61 1
            68   57  61 2
            69    4  59 1 #Down
            70   10  62 1
            71   62  63 1
///
ENTRY       D10666                      Drug
NAME        Sarecycline (USAN/INN)
FORMULA     C24H29N3O8
EXACT_MASS  487.1955
MOL_WEIGHT  487.5024
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA14
            Chemical structure group: DG01848
            Product (DG01848): D10667<US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     CAS: 1035654-66-0
            PubChem: 254741627
            PDB-CCD: V7A
ATOM        35
            1   C1y C    21.0877  -16.5925
            2   C1z C    21.0877  -17.9552
            3   C1y C    22.3070  -15.9470
            4   C1x C    19.8684  -15.8752
            5   C2y C    19.8684  -18.6725
            6   C5x C    22.2353  -18.6725
            7   C2y C    23.4546  -16.6642
            8   C1y C    18.7208  -16.5925
            9   C2y C    18.7190  -17.9552
            10  O1a O    19.8684  -20.0352
            11  C2y C    23.4546  -18.0270
            12  O5x O    22.2353  -20.1070
            13  O1a O    24.6739  -15.9470
            14  C1x C    17.5015  -15.8752
            15  C5x C    17.5015  -18.6725
            16  C5a C    24.6739  -18.7442
            17  C8y C    16.2821  -16.5925
            18  C8y C    16.2821  -17.9552
            19  O5x O    17.5015  -20.0352
            20  N1a N    25.8932  -18.0270
            21  O5a O    24.6739  -20.1070
            22  C8y C    15.0628  -15.8752
            23  C8y C    15.0628  -18.6725
            24  C8x C    13.8435  -16.5925
            25  C8x C    13.8435  -17.9552
            26  O1a O    15.0628  -20.0352
            27  C1b C    15.0628  -14.4407
            28  N1c N    13.8435  -13.7235
            29  C1a C    13.8435  -12.2890
            30  O2a O    12.5525  -14.4407
            31  C1a C    11.3332  -13.7235
            32  N1c N    22.3070  -14.5125
            33  C1a C    23.5263  -13.8670
            34  C1a C    21.0159  -13.8670
            35  O1a O    21.0877  -19.3897
BOND        38
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23    1   2 1
            24    1   3 1
            25    1   4 1
            26    2   5 1
            27    2   6 1
            28    3   7 1
            29    4   8 1
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   30  31 1
            35   32  33 1
            36   32  34 1
            37    3  32 1 #Down
            38    2  35 1 #Down
///
ENTRY       D10667                      Drug
NAME        Sarecycline hydrochloride (USAN);
            Seysara (TN)
FORMULA     C24H29N3O8. HCl
EXACT_MASS  523.1721
MOL_WEIGHT  523.9633
CLASS       Antibacterial
             DG01197  Tetracycline antibiotic
REMARK      ATC code: J01AA14
            Chemical structure group: DG01848
            Product (DG01848): D10667<US>
EFFICACY    Antibacterial
  DISEASE   Acne vulgaris [DS:H01445]
INTERACTION  
DBLINKS     CAS: 1035979-44-2
            PubChem: 254741628
ATOM        36
            1   X   Cl   27.6470  -16.6738
            2   C1y C    19.4222  -16.5410
            3   C1z C    19.4222  -17.9487
            4   C1y C    20.6892  -15.9076
            5   C1x C    18.2257  -15.8372
            6   C2y C    18.2257  -18.6526
            7   C5x C    20.6188  -18.6526
            8   C2y C    21.8153  -16.6114
            9   C1y C    16.9591  -16.5410
            10  C2y C    16.9587  -17.9487
            11  O1a O    18.2257  -19.9899
            12  C2y C    21.8153  -18.0191
            13  O5x O    20.6188  -20.0603
            14  O1a O    23.0119  -15.9076
            15  C1x C    15.8325  -15.8372
            16  C5x C    15.8325  -18.6526
            17  C5a C    23.0119  -18.7230
            18  C8y C    14.6360  -16.5410
            19  C8y C    14.6360  -17.9487
            20  O5x O    15.8325  -19.9899
            21  N1a N    24.2788  -18.0191
            22  O5a O    23.0119  -20.0603
            23  C8y C    13.3690  -15.8372
            24  C8y C    13.3690  -18.6526
            25  C8x C    12.1725  -16.5410
            26  C8x C    12.1725  -17.9487
            27  O1a O    13.3690  -19.9899
            28  C1b C    13.3690  -14.3591
            29  N1c N    12.1725  -13.6552
            30  C1a C    12.1725  -12.2475
            31  O2a O    10.8352  -14.3591
            32  C1a C     9.6386  -13.6552
            33  N1c N    20.6892  -14.4295
            34  C1a C    21.8857  -13.7960
            35  C1a C    19.3518  -13.7960
            36  O1a O    19.4222  -19.3565
BOND        38
            1     6  10 2
            2     6  11 1
            3     7  12 1
            4     7  13 2
            5     8  14 1
            6     9  15 1
            7    10  16 1
            8    12  17 1
            9    15  18 1
            10   16  19 1
            11   16  20 2
            12   17  21 1
            13   17  22 2
            14   18  23 1
            15   19  24 1
            16   23  25 2
            17   24  26 2
            18   24  27 1
            19    8  12 2
            20    9  10 1
            21   18  19 2
            22   25  26 1
            23    2   3 1
            24    2   4 1
            25    2   5 1
            26    3   6 1
            27    3   7 1
            28    4   8 1
            29    5   9 1
            30   23  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 1
            34   31  32 1
            35   33  34 1
            36   33  35 1
            37    4  33 1 #Down
            38    3  36 1 #Down
///
ENTRY       D10668                      Drug
NAME        Sarolaner (USAN/INN)
FORMULA     C23H18Cl2F4N2O5S
EXACT_MASS  580.025
MOL_WEIGHT  581.364
EFFICACY    Antiparasitic
DBLINKS     CAS: 1398609-39-6
            PubChem: 254741629
ATOM        37
            1   C2y C    18.7600  -15.6800
            2   O2x O    17.0100  -14.2800
            3   C1z C    16.5900  -15.6800
            4   C1x C    17.6400  -16.5200
            5   N2x N    18.3400  -14.2800
            6   C1d C    15.5400  -14.6300
            7   X   F    14.1400  -14.6300
            8   X   F    15.5400  -13.2300
            9   X   F    14.5600  -13.6500
            10  C8y C    12.8800  -16.3800
            11  C8y C    12.8800  -17.7800
            12  C8y C    14.0700  -18.4800
            13  C8x C    15.4000  -17.7800
            14  C8y C    15.4000  -16.3800
            15  C8x C    14.0700  -15.6800
            16  X   Cl   11.6900  -15.6800
            17  X   Cl   14.0700  -19.8100
            18  X   F    11.6900  -18.4800
            19  C8y C    19.8800  -16.3800
            20  C8x C    19.8800  -17.7800
            21  C8y C    21.0700  -18.4800
            22  C8y C    22.2600  -17.7800
            23  C8x C    22.2600  -16.3800
            24  C8x C    21.0700  -15.6800
            25  C1x C    21.3500  -19.8100
            26  O2x O    22.7500  -19.9500
            27  C1z C    23.3100  -18.6900
            28  C1x C    24.2900  -17.7100
            29  C1x C    24.2900  -19.6700
            30  N1y N    25.2700  -18.6900
            31  C5a C    26.6700  -18.3400
            32  C1b C    27.6500  -19.3200
            33  S4a S    28.9800  -18.9700
            34  C1a C    29.3300  -20.3000
            35  O3c O    28.6300  -17.5700
            36  O3c O    30.3100  -18.6200
            37  O5a O    27.0200  -17.0100
BOND        41
            1     2   3 1
            2     3   4 1
            3     4   1 1
            4     2   5 1
            5     5   1 2
            6     3   6 1
            7     6   7 1
            8     6   8 1
            9     6   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   10  16 1
            17   12  17 1
            18    3  14 1 #Up
            19   11  18 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   21  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   28  30 1
            33   30  29 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2
            40   31  37 2
            41    1  19 1
///
ENTRY       D10669                      Drug
NAME        Sotagliflozin (USAN/INN)
FORMULA     C21H25ClO5S
EXACT_MASS  424.1111
MOL_WEIGHT  424.9382
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
REMARK      ATC code: A10BK06
EFFICACY    Antidiabetic, SGLT inhibitor
COMMENT     Phlorizin derivative
            Treatment of type 2 diabetes
TARGET      SLC5A1 (SGLT1) [HSA:6523] [KO:K14158]
            SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
INTERACTION  
DBLINKS     CAS: 1018899-04-1
            PubChem: 254741630
ATOM        28
            1   C1y C    14.4200  -16.8000
            2   O2x O    14.4200  -15.4000
            3   C1y C    13.1600  -14.7000
            4   C1y C    11.9700  -15.4000
            5   C1y C    11.9700  -16.8000
            6   C1y C    13.1600  -17.5000
            7   C8x C    21.6300  -19.7400
            8   C8y C    22.8200  -19.0400
            9   C8x C    22.8200  -17.6400
            10  C8x C    21.7000  -16.9400
            11  C8y C    20.4400  -17.6400
            12  C8x C    20.4400  -18.9700
            13  C8y C    18.0600  -18.9700
            14  C8y C    18.0600  -17.5700
            15  C8x C    16.8700  -16.8000
            16  C8y C    15.6100  -17.5000
            17  C8x C    15.6100  -18.9000
            18  C8x C    16.8000  -19.6700
            19  C1b C    19.2500  -16.8700
            20  O2a O    24.0800  -19.7400
            21  C1b C    25.2700  -19.0400
            22  C1a C    26.4600  -19.7400
            23  X   Cl   19.3200  -19.6700
            24  S2a S    13.1600  -13.3000
            25  C1a C    14.4200  -12.6000
            26  O1a O    10.7800  -14.7000
            27  O1a O    10.7800  -17.5000
            28  O1a O    13.1600  -18.9000
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   13  18 1
            19   14  19 1
            20   11  19 1
            21    8  20 1
            22   20  21 1
            23   21  22 1
            24   13  23 1
            25    1  16 1 #Up
            26    3  24 1 #Up
            27   24  25 1
            28    4  26 1 #Down
            29    5  27 1 #Up
            30    6  28 1 #Down
///
ENTRY       D10670                      Drug
NAME        Tafenoquine succinate (USAN);
            Arakoda (TN);
            Krintafel (TN)
FORMULA     C24H28F3N3O3. C4H6O4
EXACT_MASS  581.2349
MOL_WEIGHT  581.5807
REMARK      ATC code: P01BA07
            Chemical structure group: DG01834
            Product (DG01834): D10490<US> D10670<US>
EFFICACY    Antimalarial
  DISEASE   Vivax malaria [DS:H00361]
            Malaria [DS:H00361]
INTERACTION  
DBLINKS     CAS: 106635-81-8
            PubChem: 254741631
ATOM        41
            1   C8x C    16.1000  -15.0500
            2   C8x C    16.1000  -13.5800
            3   C8y C    17.3600  -12.8800
            4   C8x C    18.5500  -13.5800
            5   C8y C    18.5500  -15.0500
            6   C8x C    17.3600  -15.7500
            7   O2a O    19.8100  -15.7500
            8   C8y C    19.8100  -17.1500
            9   C8y C    21.0000  -17.8500
            10  C8y C    21.0000  -19.2500
            11  C8y C    19.8100  -19.9500
            12  C8x C    18.5500  -19.2500
            13  C8y C    18.5500  -17.8500
            14  C8y C    22.1900  -17.1500
            15  C8x C    23.4500  -17.8500
            16  C8y C    23.4500  -19.2500
            17  N5x N    22.1900  -20.0200
            18  O2a O    24.6400  -20.0200
            19  C1a C    22.1900  -15.7500
            20  O2a O    17.3600  -17.1500
            21  N1b N    19.8100  -21.3500
            22  C1d C    17.3600  -11.4800
            23  X   F    16.1000  -11.4800
            24  X   F    18.6200  -11.4800
            25  X   F    17.3600  -10.0100
            26  C1a C    16.1700  -17.8500
            27  C1a C    25.9000  -19.3200
            28  C1c C    21.0000  -22.1200
            29  C1b C    22.1900  -21.4200
            30  C1a C    21.0000  -23.4500
            31  C1b C    23.3800  -22.1200
            32  C1b C    24.6400  -21.4200
            33  N1a N    25.8300  -22.1200
            34  C1b C    30.9400  -16.8000
            35  C1b C    32.1300  -16.1000
            36  C6a C    29.7500  -16.1000
            37  C6a C    33.3900  -16.8000
            38  O6a O    28.4900  -16.8000
            39  O6a O    29.7500  -14.7000
            40  O6a O    34.5800  -16.1000
            41  O6a O    33.3900  -18.2000
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   10  17 1
            20   16  18 1
            21   14  19 1
            22   13  20 1
            23   11  21 1
            24    3  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
            28   20  26 1
            29   18  27 1
            30   21  28 1
            31   28  29 1
            32   28  30 1
            33   29  31 1
            34   31  32 1
            35   32  33 1
            36   34  35 1
            37   34  36 1
            38   35  37 1
            39   36  38 1
            40   36  39 2
            41   37  40 1
            42   37  41 2
///
ENTRY       D10671                      Drug
NAME        Taladegib (USAN/INN)
FORMULA     C26H24F4N6O
EXACT_MASS  512.1948
MOL_WEIGHT  512.502
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
EFFICACY    Antineoplastic, Smoothened receptor antagonist
TARGET      SMO [HSA:6608] [KO:K06226]
DBLINKS     CAS: 1258861-20-9
            PubChem: 254741632
            PDB-CCD: 1KS
ATOM        37
            1   C8y C    11.4816  -12.3229
            2   C8x C    11.4816  -13.7232
            3   C8y C    12.6943  -14.4234
            4   C8y C    13.9071  -13.7232
            5   C8x C    13.9071  -12.3229
            6   C8x C    12.6943  -11.6227
            7   C1d C    12.6943  -15.8237
            8   X   F    12.6716  -17.2938
            9   X   F    11.2017  -15.8113
            10  X   F    13.9071  -15.8238
            11  C5a C    15.1197  -14.4234
            12  N1c N    16.3324  -13.7232
            13  C1y C    17.5452  -14.4234
            14  C1a C    16.3324  -12.3229
            15  C1x C    17.5452  -15.8234
            16  C1x C    18.7579  -16.5235
            17  N1y N    19.9706  -15.8234
            18  C1x C    19.9705  -14.4234
            19  C1x C    18.7579  -13.7232
            20  C8y C    21.1833  -16.5235
            21  C8y C    21.1833  -17.9239
            22  C8y C    22.3960  -18.6240
            23  C8y C    23.6088  -17.9239
            24  N5x N    23.6088  -16.5235
            25  N5x N    22.3960  -15.8234
            26  C8x C    19.9706  -18.6240
            27  C8x C    19.9706  -20.0243
            28  C8x C    21.1833  -20.7245
            29  C8x C    22.3960  -20.0243
            30  C8y C    24.8215  -18.6240
            31  C8x C    24.9681  -20.0200
            32  C8x C    26.3412  -20.3120
            33  N5x N    27.0431  -19.0963
            34  N4y N    26.1038  -18.0531
            35  C1a C    26.3263  -16.7005
            36  X   F    10.2689  -11.6227
            37  O5a O    15.1197  -15.8237
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   21  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   22  29 1
            33   23  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   30  34 1
            38   34  35 1
            39    1  36 1
            40   11  37 2
            41   33  34 1
///
ENTRY       D10672                      Drug
NAME        Tilapertin (USAN/INN)
FORMULA     C20H21F3N2O2
EXACT_MASS  378.1555
MOL_WEIGHT  378.3882
EFFICACY    Antipsychotic
DBLINKS     CAS: 1000690-85-6
            PubChem: 254741633
ATOM        27
            1   C8x C    13.7049  -19.3369
            2   C8x C    13.7049  -20.7326
            3   C8x C    14.9135  -21.4304
            4   C8x C    16.1222  -20.7326
            5   C8y C    16.1222  -19.3369
            6   C8x C    14.9135  -18.6390
            7   C1c C    17.3309  -18.6390
            8   C8y C    18.5396  -19.3369
            9   C8x C    18.5396  -20.7325
            10  C8x C    19.7483  -21.4303
            11  C8x C    20.9570  -20.7325
            12  C8y C    20.9570  -19.3369
            13  C8x C    19.7483  -18.6390
            14  C1d C    22.1657  -18.6390
            15  X   F    22.8739  -19.9747
            16  X   F    21.4635  -17.3604
            17  X   F    23.6538  -17.8803
            18  N1y N    17.3309  -17.2433
            19  C1x C    18.5417  -16.5443
            20  C1x C    18.5417  -15.1486
            21  N1y N    17.3329  -14.4509
            22  C1x C    16.1222  -15.1498
            23  C1x C    16.1222  -16.5455
            24  C1b C    17.3329  -13.0552
            25  C6a C    18.5416  -12.3573
            26  O6a O    19.7503  -13.0552
            27  O6a O    18.5416  -10.9616
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1
            19    7  18 1 #Up
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       D10673                      Drug
NAME        Ubrogepant (USAN/INN);
            Ubrelvy (TN)
FORMULA     C29H26F3N5O3
EXACT_MASS  549.1988
MOL_WEIGHT  549.5437
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CD04
            Product: D10673<US>
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1374248-77-7
            PubChem: 254741634
ATOM        40
            1   C1y C    13.8434  -15.3404
            2   N1y N    13.8434  -16.7476
            3   C5x C    15.0395  -17.4512
            4   C1y C    16.3061  -16.7476
            5   C1x C    16.3061  -15.3404
            6   C1y C    15.0395  -14.6367
            7   O5x O    15.0395  -18.8584
            8   C8y C    15.0395  -13.2996
            9   C8x C    16.2357  -12.5961
            10  C8x C    16.2357  -11.1887
            11  C8x C    15.0395  -10.4851
            12  C8x C    13.8434  -11.1887
            13  C8x C    13.8434  -12.5961
            14  C1a C    12.6472  -14.6367
            15  C1b C    12.6472  -17.4512
            16  C1d C    11.3808  -16.7476
            17  X   F    12.0844  -15.5514
            18  X   F    10.6771  -17.9437
            19  X   F    10.1846  -16.0440
            20  N1b N    17.5022  -17.4512
            21  C5a C    18.6984  -16.7476
            22  C8y C    19.9649  -17.4512
            23  C8x C    19.9649  -18.8584
            24  N5x N    21.1610  -19.5621
            25  C8y C    22.3572  -18.8584
            26  C8y C    22.3572  -17.4512
            27  C8x C    21.1610  -16.7476
            28  C1x C    23.6941  -19.2807
            29  C1z C    24.5338  -18.1608
            30  C1x C    23.6941  -17.0291
            31  C8y C    25.0212  -19.4809
            32  C8y C    26.4228  -19.4586
            33  N1x N    26.8252  -18.1100
            34  C5x C    25.6647  -17.3233
            35  C8x C    24.3369  -20.7107
            36  C8x C    25.0601  -21.9179
            37  C8x C    26.4619  -21.8956
            38  N5x N    27.1459  -20.6659
            39  O5a O    18.6984  -15.3404
            40  O5x O    25.6324  -15.9165
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     6   8 1 #Down
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1 #Down
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   31  32 2
            34   32  33 1
            35   33  34 1
            36   29  34 1 #Down
            37   29  31 1 #Up
            38   31  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   32  38 1
            43   21  39 2
            44   34  40 2
            45    4  20 1 #Down
///
ENTRY       D10674                      Drug
NAME        Uprosertib (USAN/INN)
FORMULA     C18H16Cl2F2N4O2
EXACT_MASS  428.0618
MOL_WEIGHT  429.248
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1047634-65-0
            PubChem: 254741635
ATOM        28
            1   C8y C    22.7422  -16.5388
            2   C8x C    22.7422  -17.9344
            3   C8x C    23.9508  -18.6321
            4   C8y C    25.1594  -17.9344
            5   C8y C    25.1594  -16.5388
            6   C8x C    23.9508  -15.8411
            7   X   F    26.3679  -18.6321
            8   X   F    26.3679  -15.8411
            9   C1b C    21.5337  -15.8411
            10  C1c C    20.3251  -16.5388
            11  N1b N    19.1165  -15.8411
            12  C5a C    17.9080  -16.5388
            13  C8y C    16.7255  -15.9393
            14  O2x O    16.5260  -14.5554
            15  C8y C    15.1482  -14.3175
            16  C8y C    14.4962  -15.5543
            17  C8x C    15.4710  -16.5566
            18  C8y C    13.1366  -15.6630
            19  C8y C    12.0813  -14.6915
            20  C8x C    10.8312  -15.3949
            21  N5x N    11.1139  -16.8011
            22  N4y N    12.5388  -16.9668
            23  X   Cl   12.4424  -13.3435
            24  X   Cl   14.1615  -13.3307
            25  C1a C    13.5255  -17.9536
            26  O5a O    17.9080  -17.9344
            27  C1b C    20.3139  -18.1668
            28  N1a N    21.7117  -18.9553
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   13  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 1
            25   19  23 1
            26   15  24 1
            27   22  25 1
            28   12  26 2
            29   10  27 1 #Up
            30   27  28 1
///
ENTRY       D10675                      Drug
NAME        Valbenazine (USAN/INN)
FORMULA     C24H38N2O4
EXACT_MASS  418.2832
MOL_WEIGHT  418.5695
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: N07XX13
            Chemical structure group: DG02115
            Product (DG02115): D10999<JP/US>
EFFICACY    Neuroleptic, Vesicular monoamine transporter inhibitor
COMMENT     Treatment of hyperkinetic movement disorders
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1025504-45-3
            PubChem: 254741636
ATOM        30
            1   C8y C    14.9800  -18.2700
            2   C8y C    14.9800  -19.6700
            3   C8x C    16.1924  -20.3700
            4   C8y C    17.4049  -19.6700
            5   C8y C    17.4049  -18.2700
            6   C8x C    16.1924  -17.5700
            7   O2a O    13.7676  -17.5700
            8   C1a C    12.5551  -18.2700
            9   C1a C    12.5551  -19.6700
            10  O2a O    13.7676  -20.3700
            11  C1x C    18.6173  -20.3700
            12  C1x C    19.8297  -19.6700
            13  N1y N    19.8297  -18.2700
            14  C1y C    18.6173  -17.5700
            15  C1x C    21.0422  -17.5700
            16  C1y C    21.0422  -16.1700
            17  C1y C    19.8297  -15.4700
            18  C1x C    18.6173  -16.1700
            19  C1a C    23.4670  -17.5700
            20  C1c C    23.4670  -16.1700
            21  C1b C    22.2546  -15.4700
            22  O7a O    19.8297  -14.0700
            23  C7a C    18.6173  -13.3700
            24  C1c C    17.4049  -14.0700
            25  N1a N    17.4049  -15.4700
            26  C1c C    16.1925  -13.3700
            27  C1a C    14.9800  -14.0700
            28  C1a C    16.1925  -11.9700
            29  C1a C    24.6794  -15.4700
            30  O6a O    18.6173  -11.9700
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9  10 1
            10    2  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   19  20 1
            22   20  21 1
            23   16  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   17  22 1 #Up
            27   24  25 1 #Up
            28   24  26 1
            29   26  27 1
            30   26  28 1
            31   20  29 1
            32   23  30 2
///
ENTRY       D10676                      Drug
NAME        Etelcalcetide (USAN/INN);
            Velcalcetide
FORMULA     C38H73N21O10S2
EXACT_MASS  1047.5291
MOL_WEIGHT  1048.2509
REMARK      ATC code: H05BX04
            Chemical structure group: DG01856
            Product (DG01856): D10677<JP/US>
EFFICACY    Antihyperparathyroidism, Calcium-sensing receptor agonist
COMMENT     Treatment of secondary hyperparathyroidism associated with chronic kidney disease
TARGET      CASR [HSA:846] [KO:K04612]
INTERACTION  
DBLINKS     CAS: 1262780-97-1
            PubChem: 254741637
ATOM        71
            1   C1c C     7.4734  -17.1598
            2   C6a C     8.6860  -17.8597
            3   O6a O     9.9151  -17.1499
            4   N1a N     6.2610  -17.8598
            5   O6a O     8.6860  -19.2597
            6   C5a C     7.4900  -11.5500
            7   C1c C     9.9149  -11.5500
            8   N1b N     8.7024  -10.8500
            9   C5a C    11.1273  -10.8500
            10  C5a C    13.5542   -9.4512
            11  C1c C    12.3397   -8.7500
            12  N1b N    11.1273   -9.4500
            13  C5a C    15.9791  -10.8512
            14  C1c C    15.9791   -9.4512
            15  N1b N    14.7666   -8.7512
            16  N1b N    17.1915  -11.5512
            17  C1c C    17.1915  -12.9497
            18  C5a C    18.4040  -13.6497
            19  N1b N    19.6164  -12.9497
            20  C1c C    20.8288  -13.6497
            21  C5a C    20.8288  -15.0497
            22  C1c C    22.0413  -17.1497
            23  N1b N    22.0412  -15.7497
            24  C5a C    23.2537  -17.8497
            25  N1b N    23.2537  -19.2497
            26  C1c C    24.4662  -19.9497
            27  C5a C    24.4662  -21.3497
            28  O5a O    25.6786  -22.0496
            29  C1a C     6.2776  -10.8500
            30  O5a O     7.4900  -12.9500
            31  O5a O    12.3397  -11.5500
            32  O5a O    13.5542  -10.8512
            33  O5a O    14.7667  -11.5512
            34  O5a O    18.4040  -15.0497
            35  O5a O    19.6164  -15.7497
            36  O5a O    24.4661  -17.1497
            37  S3a S     8.7024  -13.6500
            38  C1b C     9.9149  -12.9500
            39  S3a S     8.7024  -15.0500
            40  C1b C     7.4733  -15.7598
            41  C1b C    15.9791  -13.6497
            42  C1b C    15.9791  -15.0497
            43  C1b C    17.1916  -15.7497
            44  N1b N    17.1916  -17.1497
            45  C2c C    18.4041  -17.8497
            46  N1a N    19.6165  -17.1497
            47  N2a N    18.4041  -19.2497
            48  C1a C    20.8289  -17.8497
            49  C1a C    12.3397   -7.3500
            50  C1b C    17.1915   -8.7512
            51  C1b C    17.1915   -7.3512
            52  C1b C    18.4039   -6.6512
            53  N1b N    18.4039   -5.2512
            54  C2c C    19.6164   -4.5512
            55  N1a N    20.8288   -5.2512
            56  C1b C    22.0413  -12.9497
            57  C1b C    22.0413  -11.5511
            58  C1b C    23.2537  -10.8511
            59  N1b N    23.2537   -9.4511
            60  C2c C    22.0413   -8.7511
            61  N2a N    20.8289   -9.4511
            62  C1b C    25.6786  -19.2497
            63  N2a N    19.6164   -3.1512
            64  N1a N    22.0413   -7.3511
            65  C1b C    26.8910  -19.9497
            66  C1b C    28.1035  -19.2497
            67  N1b N    29.3159  -19.9497
            68  C2c C    30.5283  -19.2497
            69  N1a N    30.5283  -17.8497
            70  N2a N    31.7408  -19.9497
            71  N1a N    23.2538  -22.0497
BOND        70
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     2   5 2
            5     7   8 1
            6     6   8 1
            7     7   9 1
            8    10  11 1
            9    11  12 1
            10    9  12 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14   13  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   22  23 1
            21   21  23 1
            22   22  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 2
            27    6  29 1
            28    6  30 2
            29    9  31 2
            30   10  32 2
            31   13  33 2
            32   18  34 2
            33   21  35 2
            34   24  36 2
            35   37  38 1
            36   37  39 1
            37   39  40 1
            38    7  38 1 #Up
            39    1  40 1 #Up
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   45  47 2
            46   17  41 1 #Up
            47   22  48 1 #Up
            48   11  49 1 #Down
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   14  50 1 #Down
            55   56  57 1
            56   57  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 2
            60   20  56 1 #Down
            61   26  62 1 #Down
            62   54  63 2
            63   60  64 1
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   68  70 2
            70   27  71 1
///
ENTRY       D10677                      Drug
NAME        Etelcalcetide hydrochloride (JAN/USAN);
            Velcalcetide hydrochloride (USAN);
            Parsabiv (TN)
FORMULA     C38H73N21O10S2. xHCl
REMARK      Therapeutic category: 3999
            ATC code: H05BX04
            Chemical structure group: DG01856
            Product (DG01856): D10677<JP/US>
EFFICACY    Antihyperparathyroidism, Calcium-sensing receptor agonist
  DISEASE   Secondary hyperparathyroidism [DS:H01669]
COMMENT     Treatment of secondary hyperparathyroidism associated with chronic kidney disease
TARGET      CASR [HSA:846] [KO:K04612]
INTERACTION  
DBLINKS     CAS: 1334237-71-6
            PubChem: 254741638
ATOM        72
            1   C1c C     9.5200  -21.2800
            2   C6a C    10.7100  -21.9800
            3   O6a O    11.9700  -21.2800
            4   N1a N     8.2600  -21.9800
            5   O6a O    10.7100  -23.3800
            6   C5a C     9.5200  -15.6800
            7   C1c C    11.9700  -15.6800
            8   N1b N    10.7100  -14.9800
            9   C5a C    13.1600  -14.9800
            10  C5a C    15.6100  -13.5800
            11  C1c C    14.3500  -12.8800
            12  N1b N    13.1600  -13.5800
            13  C5a C    17.9900  -14.9800
            14  C1c C    17.9900  -13.5800
            15  N1b N    16.8000  -12.8800
            16  N1b N    19.1800  -15.6800
            17  C1c C    19.1800  -17.0800
            18  C5a C    20.4400  -17.7800
            19  N1b N    21.6300  -17.0800
            20  C1c C    22.8200  -17.7800
            21  C5a C    22.8200  -19.1800
            22  C1c C    24.0800  -21.2800
            23  N1b N    24.0800  -19.8800
            24  C5a C    25.2700  -21.9800
            25  N1b N    25.2700  -23.3800
            26  C1c C    26.4600  -24.0800
            27  C5a C    26.4600  -25.4800
            28  O5a O    27.7200  -26.1800
            29  C1a C     8.3300  -14.9800
            30  O5a O     9.5200  -17.0800
            31  O5a O    14.3500  -15.6800
            32  O5a O    15.6100  -14.9800
            33  O5a O    16.8000  -15.6800
            34  O5a O    20.4400  -19.1800
            35  O5a O    21.6300  -19.8800
            36  O5a O    26.4600  -21.2800
            37  S3a S    10.7100  -17.7800
            38  C1b C    11.9700  -17.0800
            39  S3a S    10.7100  -19.1800
            40  C1b C     9.5200  -19.8800
            41  C1b C    17.9900  -17.7800
            42  C1b C    17.9900  -19.1800
            43  C1b C    19.1800  -19.8800
            44  N1b N    19.1800  -21.2800
            45  C2c C    20.4400  -21.9800
            46  N1a N    21.6300  -21.2800
            47  N2a N    20.4400  -23.3800
            48  C1a C    22.8200  -21.9800
            49  C1a C    14.3500  -11.4800
            50  C1b C    19.1800  -12.8800
            51  C1b C    19.1800  -11.4800
            52  C1b C    20.4400  -10.7800
            53  N1b N    20.4400   -9.3800
            54  C2c C    21.6300   -8.6800
            55  N1a N    22.8200   -9.3800
            56  C1b C    24.0800  -17.0800
            57  C1b C    24.0800  -15.6800
            58  C1b C    25.2700  -14.9800
            59  N1b N    25.2700  -13.5800
            60  C2c C    24.0800  -12.8800
            61  N2a N    22.8200  -13.5800
            62  C1b C    27.7200  -23.3800
            63  N2a N    21.6300   -7.2800
            64  N1a N    24.0800  -11.4800
            65  C1b C    28.9100  -24.0800
            66  C1b C    30.1000  -23.3800
            67  N1b N    31.3600  -24.0800
            68  C2c C    32.5500  -23.3800
            69  N1a N    32.5500  -21.9800
            70  N2a N    33.7400  -24.0800
            71  N1a N    25.2700  -26.1800
            72  X   Cl   36.7500  -18.9700
BOND        70
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     2   5 2
            5     7   8 1
            6     6   8 1
            7     7   9 1
            8    10  11 1
            9    11  12 1
            10    9  12 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14   13  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   22  23 1
            21   21  23 1
            22   22  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 2
            27    6  29 1
            28    6  30 2
            29    9  31 2
            30   10  32 2
            31   13  33 2
            32   18  34 2
            33   21  35 2
            34   24  36 2
            35   37  38 1
            36   37  39 1
            37   39  40 1
            38    7  38 1 #Up
            39    1  40 1 #Up
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   45  47 2
            46   17  41 1 #Up
            47   22  48 1 #Up
            48   11  49 1 #Down
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   14  50 1 #Down
            55   56  57 1
            56   57  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 2
            60   20  56 1 #Down
            61   26  62 1 #Down
            62   54  63 2
            63   60  64 1
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   68  70 2
            70   27  71 1
BRACKET     1    35.5600  -19.4600   35.5600  -18.2700
            1    37.3800  -18.2700   37.3800  -19.4600
            1  x
  ORIGINAL  1   72
  REPEAT    1 
///
ENTRY       D10678                      Drug
NAME        Veledimex (USAN/INN)
FORMULA     C27H38N2O3
EXACT_MASS  438.2882
MOL_WEIGHT  438.6022
EFFICACY    Antineoplastic, Immunostimulant
DBLINKS     CAS: 1093130-72-3
            PubChem: 254741639
ATOM        32
            1   C8x C     7.2100  -19.6700
            2   C8x C     7.2100  -21.0700
            3   C8y C     8.4224  -21.7700
            4   C8y C     9.6349  -21.0700
            5   C8y C     9.6349  -19.6700
            6   C8x C     8.4224  -18.9700
            7   O2a O     8.4224  -23.1700
            8   C1a C    10.8473  -23.1700
            9   C1b C    10.8473  -21.7700
            10  N1b N    12.0598  -19.6700
            11  C5a C    10.8473  -18.9700
            12  N1c N    13.2722  -18.9700
            13  C5a C    13.2722  -17.5700
            14  C1c C    14.4846  -19.6700
            15  C1b C    15.6971  -18.9700
            16  C8x C    15.6971  -17.5700
            17  C8y C    14.4846  -16.8700
            18  C1b C    16.9095  -19.6700
            19  C1a C    18.1219  -18.9700
            20  C1a C    18.1219  -17.5700
            21  C8y C    16.9095  -16.8700
            22  C8x C    16.9095  -15.4700
            23  C8y C    15.6971  -14.7700
            24  C8x C    14.4846  -15.4700
            25  C1a C     7.2100  -23.8700
            26  O5a O    10.8473  -17.5700
            27  O5a O    12.0598  -16.8700
            28  C1a C    13.2722  -21.7700
            29  C1d C    14.4846  -21.0700
            30  C1a C    15.6970  -21.7700
            31  C1a C    14.4846  -22.4700
            32  C1a C    15.6971  -13.3700
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     8   9 1
            9     4   9 1
            10   10  11 1
            11    5  11 1
            12   10  12 1
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   16  17 2
            17   13  17 1
            18   15  18 1
            19   18  19 1
            20   20  21 1
            21   16  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   17  24 1
            26    7  25 1
            27   11  26 2
            28   13  27 2
            29   28  29 1
            30   14  29 1 #Down
            31   29  30 1
            32   29  31 1
            33   23  32 1
///
ENTRY       D10679                      Drug
NAME        Venetoclax (JAN/USAN/INN);
            Venclexta (TN)
FORMULA     C45H50ClN7O7S
EXACT_MASS  867.3181
MOL_WEIGHT  868.4392
REMARK      Therapeutic category: 4291
            ATC code: L01XX52
            Product: D10679<JP/US>
EFFICACY    Antineoplastic, Bcl-2 inhibitor
  DISEASE   Chronic lymphocytic leukemia [DS:H00005]
            Chronic lymphocytic leukemia (chromosome 17p deletion) [DS:H00005]
            Acute myeloid leukemia [DS:H00003]
TARGET      BCL2* [HSA_VAR:596v1] [HSA:596] [KO:K02161]
INTERACTION  
DBLINKS     CAS: 1257044-40-8
            PubChem: 254741640
            ChEBI: 133021
            PDB-CCD: LBM
ATOM        61
            1   C1x C    14.3500  -17.1500
            2   N1y N    14.3500  -18.5500
            3   C1x C    15.5400  -19.2500
            4   C1x C    16.7300  -18.5500
            5   N1y N    16.7300  -17.1500
            6   C1x C    15.5400  -16.4500
            7   C8y C    17.9900  -16.4500
            8   C1b C    13.0900  -19.2500
            9   C2y C    11.9000  -18.5500
            10  C1x C    11.9000  -17.1500
            11  C1x C    10.7100  -16.4500
            12  C1z C     9.4500  -17.1500
            13  C1x C     9.4500  -18.5500
            14  C2y C    10.7100  -19.2500
            15  C8y C    10.7100  -20.6500
            16  C8x C     9.4500  -21.3500
            17  C8x C     9.4500  -22.7500
            18  C8y C    10.7100  -23.4500
            19  C8x C    11.9000  -22.7500
            20  C8x C    11.9000  -21.3500
            21  X   Cl   10.7100  -24.8500
            22  C1a C     8.9600  -16.1000
            23  C1a C     8.2600  -17.2900
            24  C8x C    19.1800  -17.1500
            25  C8x C    20.4400  -16.5200
            26  C8y C    20.4400  -14.9800
            27  C5a C    21.6300  -14.2800
            28  N1b N    22.8200  -14.9800
            29  S4a S    24.0100  -14.3500
            30  C8y C    25.2000  -15.0500
            31  O5a O    21.6300  -12.9500
            32  C8x C    25.2000  -16.4500
            33  C8x C    26.4600  -17.1500
            34  C8y C    27.6500  -16.4500
            35  C8y C    27.6500  -15.0500
            36  C8x C    26.4600  -14.3500
            37  O3c O    23.3100  -13.0900
            38  O3c O    24.7100  -13.0900
            39  N2b N    28.9100  -14.2800 #+
            40  N1b N    28.9100  -17.1500
            41  C8y C    19.2500  -14.3500
            42  C8x C    17.9900  -15.0500
            43  O2a O    19.2500  -12.9500
            44  C8y C    17.9900  -12.2500
            45  C8x C    18.0600  -10.8500
            46  C8y C    16.8000  -10.1500
            47  C8y C    15.6100  -10.8500
            48  N5x N    15.6100  -12.2500
            49  C8x C    16.8000  -12.9500
            50  C8x C    16.5200   -8.7500
            51  C8x C    15.1200   -8.6100
            52  N4x N    14.5600   -9.9400
            53  C1b C    30.1000  -16.4500
            54  C1y C    31.3600  -17.1500
            55  C1x C    31.3600  -18.5500
            56  C1x C    32.5500  -19.2500
            57  O2x O    33.7400  -18.5500
            58  C1x C    33.7400  -17.1500
            59  C1x C    32.5500  -16.4500
            60  O3a O    28.9100  -12.8800
            61  O3a O    30.1000  -14.9100 #-
BOND        68
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   18  21 1
            24   12  22 1
            25   12  23 1
            26    7  24 2
            27   24  25 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   27  31 2
            33   30  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   30  36 1
            39   29  37 2
            40   29  38 2
            41   35  39 1
            42   34  40 1
            43   25  26 2
            44   26  41 1
            45   41  42 2
            46    7  42 1
            47   41  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 2
            51   46  47 1
            52   47  48 2
            53   48  49 1
            54   44  49 2
            55   46  50 1
            56   50  51 2
            57   51  52 1
            58   47  52 1
            59   40  53 1
            60   53  54 1
            61   54  55 1
            62   55  56 1
            63   56  57 1
            64   57  58 1
            65   58  59 1
            66   54  59 1
            67   39  60 2
            68   39  61 1
///
ENTRY       D10680                      Drug
NAME        Vepoloxamer (USAN)
FORMULA     (C3H6O. C2H4O)n
EFFICACY    Anti-inflammatory, Antithrombotic
COMMENT     Rheologic agent to lower blood viscosity and improve micro vascular blood flow
DBLINKS     CAS: 9003-11-6
            PubChem: 254741641
ATOM        7
            1   O2x O    16.1000  -15.1900
            2   C1x C    15.4000  -16.4024
            3   C1y C    16.8000  -16.4024
            4   C1a C    18.0124  -17.1024
            5   C1x C    20.2300  -16.1700
            6   C1x C    21.6300  -16.1700
            7   O2x O    20.9300  -14.9800
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   3 1
            4     3   4 1
            5     5   6 1
            6     5   7 1
            7     7   6 1
BRACKET     1    14.3500  -18.4800   14.3500  -13.8600
            1    22.5400  -13.8600   22.5400  -18.4800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7
  REPEAT    1 
///
ENTRY       D10681                      Drug
NAME        Butyl stearate (NF);
            N-Butyl stearate
FORMULA     C22H44O2
EXACT_MASS  340.3341
MOL_WEIGHT  340.5836
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 123-95-5
            PubChem: 254741642
ATOM        24
            1   C1a C     5.8324  -17.2200
            2   C1b C     7.0449  -16.5200
            3   C1b C     8.2573  -17.2200
            4   C1b C     9.4697  -16.5200
            5   O7a O    10.6822  -17.2200
            6   C7a C    11.8946  -16.5200
            7   C1b C    13.1070  -17.2200
            8   C1b C    14.3195  -16.5200
            9   C1b C    15.5319  -17.2200
            10  C1b C    16.7444  -16.5200
            11  C1b C    17.9568  -17.2200
            12  C1b C    19.1692  -16.5200
            13  C1b C    20.3817  -17.2200
            14  C1b C    21.5941  -16.5200
            15  C1b C    22.8065  -17.2200
            16  C1b C    24.0190  -16.5200
            17  C1b C    25.2314  -17.2200
            18  C1b C    26.4438  -16.5200
            19  C1b C    27.6563  -17.2200
            20  C1b C    28.8687  -16.5200
            21  C1b C    30.0811  -17.2200
            22  C1b C    31.2936  -16.5200
            23  O6a O    11.8946  -15.1200
            24  C1a C    32.5060  -17.2200
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    6  23 2
            23   22  24 1
///
ENTRY       D10682                      Drug
NAME        Diethyl sebacate (NF)
FORMULA     C14H26O4
EXACT_MASS  258.1831
MOL_WEIGHT  258.3538
EFFICACY    Pharmaceutic aid (emollient, solvent)
DBLINKS     CAS: 110-40-7
            PubChem: 254741643
            ChEBI: 172099
ATOM        18
            1   C1a C     9.7300  -21.2100
            2   C1b C    10.9424  -20.5100
            3   O7a O    12.1549  -21.2100
            4   C7a C    13.3673  -20.5100
            5   O6a O    13.3673  -19.1100
            6   C1b C    14.5797  -21.2100
            7   C1b C    15.7922  -20.5100
            8   C1b C    17.0046  -21.2100
            9   C1b C    18.2170  -20.5100
            10  C1b C    19.4295  -21.2100
            11  C1b C    20.6419  -20.5100
            12  C1b C    21.8544  -21.2100
            13  C1b C    23.0668  -20.5100
            14  C7a C    24.2792  -21.2100
            15  O7a O    25.4917  -20.5100
            16  C1b C    26.7041  -21.2100
            17  C1a C    27.9165  -20.5100
            18  O6a O    24.2792  -22.6100
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   14  18 2
///
ENTRY       D10683                      Drug
NAME        Technetium Tc99m trofolastat chloride (USAN/INN)
FORMULA     C37H50N10O20. Tc. (CO)3. Cl
EXACT_MASS  1172.1801
MOL_WEIGHT  1173.2374
EFFICACY    Diagnostic
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     CAS: 1333117-95-5
            PubChem: 254741644
ATOM        75
            1   X   Cl   26.3244  -14.1077 #-
            2   C3a C    11.6900  -11.9700 #-
            3   O0  O    11.6900  -10.5700 #+
            4   O0  O     8.1200  -12.6000 #+
            5   C3a C     9.4724  -13.2300 #-
            6   N1c N    15.1500  -15.5743
            7   C1b C    16.2674  -14.8061
            8   C1b C    15.1500  -16.9711
            9   C8y C    13.9627  -17.5997
            10  C8y C    15.9182  -13.4791
            11  N4y N    16.7563  -12.4315
            12  C8x C    16.0579  -11.2442
            13  C8x C    14.7310  -11.5934
            14  N5x N    14.6611  -12.9902
            15  N5x N    12.7056  -17.1108
            16  C8x C    11.7977  -18.1584
            17  C8x C    12.4961  -19.2758
            18  N4y N    13.8230  -18.9965
            19  C1b C    15.0103  -19.6949
            20  C5a C    15.0103  -21.0917
            21  N1c N    13.8230  -21.7901
            22  C1b C    13.8230  -23.1170
            23  C6a C    15.0103  -23.8154
            24  O6a O    16.1976  -23.1170
            25  O5a O    16.1976  -21.7202
            26  C1b C    12.4961  -21.0218
            27  C6a C    11.1691  -21.7901
            28  O6a O    11.1691  -23.1170
            29  O6a O     9.9818  -21.0917
            30  O6a O    15.0103  -25.2122
            31  C1b C    17.9436  -11.7331
            32  C5a C    19.2007  -12.4315
            33  N1c N    20.3880  -11.7331
            34  C1b C    21.5753  -12.4315
            35  C6a C    22.7626  -11.7331
            36  O6a O    23.9498  -12.4315
            37  O6a O    22.7626  -10.3363
            38  C1b C    20.3880  -10.3363
            39  C6a C    19.2007   -9.6379
            40  O6a O    17.9436  -10.3363
            41  O6a O    19.2007   -8.2411
            42  C1b C    16.3373  -16.2727
            43  C1b C    17.5246  -15.5743
            44  C1b C    18.7817  -16.2727
            45  C1b C    19.9690  -15.5743
            46  C1c C    21.1562  -16.2727
            47  C6a C    22.3435  -15.5743
            48  O6a O    23.5308  -16.2727
            49  O6a O    22.3435  -14.1775
            50  N1b N    21.1562  -17.6695
            51  C5a C    20.4578  -18.8568
            52  C1b C    21.1562  -20.0441
            53  C1b C    20.4578  -21.2314
            54  C1c C    21.1562  -22.4186
            55  C6a C    18.9214  -23.3964
            56  O6a O    18.9214  -24.7932
            57  O6a O    17.7341  -22.6980
            58  N1b N    22.3435  -23.1170
            59  C5a C    23.5308  -22.4186
            60  N1b N    24.7181  -23.1170
            61  C1c C    25.9054  -22.4186
            62  C6a C    27.1625  -23.1170
            63  O6a O    28.3498  -22.4186
            64  O6a O    27.1625  -24.5138
            65  C1b C    25.9054  -21.0218
            66  O5a O    23.5308  -21.0218
            67  C1b C    27.1625  -20.3234
            68  C6a C    27.1625  -18.9965
            69  O6a O    25.9054  -18.2981
            70  O5a O    19.2007  -13.7585
            71  O5a O    19.0610  -18.8568
            72  O6a O    28.3498  -18.2981
            73  C3a C     9.3800  -15.6100 #-
            74  O0  O     8.1676  -16.3100 #+
            75  Z   Tc   11.9000  -14.4200 #+
BOND        71
            1     2   3 3
            2     4   5 3
            3     6   7 1
            4     6   8 1
            5     8   9 1
            6     7  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 2
            10   13  14 1
            11   10  14 2
            12    9  15 2
            13   15  16 1
            14   16  17 2
            15   17  18 1
            16    9  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 2
            23   20  25 2
            24   21  26 1
            25   26  27 1
            26   27  28 2
            27   27  29 1
            28   23  30 1
            29   11  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   35  37 2
            36   33  38 1
            37   38  39 1
            38   39  40 1
            39   39  41 2
            40    6  42 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   47  49 2
            48   46  50 1 #Up
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1 #Down
            54   55  56 1
            55   55  57 2
            56   54  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   62  64 2
            63   61  65 1 #Up
            64   59  66 2
            65   65  67 1
            66   67  68 1
            67   68  69 1
            68   32  70 2
            69   51  71 2
            70   68  72 2
            71   73  74 3
///
ENTRY       D10684                      Drug
NAME        Antithrombin gamma (genetical recombination) (JAN);
            Acoalan (TN)
SEQUENCE    HGSPVDICTA KPRDIPMNPM CIYRSPEKKA TEDEGSEQKI PEATNRRVWE LSKANSRFAT
            TFYQHLADSK NDNDNIFLSP LSISTAFAMT KLGACNDTLQ QLMEVFKFDT ISEKTSDQIH
            FFFAKLNCRL YRKANKSSKL VSANRLFGDK SLTFNETYQD ISELVYGAKL QPLDFKENAE
            QSRAAINKWV SNKTEGRITD VIPSEAINEL TVLVLVNTIY FKGLWKSKFS PENTRKELFY
            KADGESCSAS MMYQEGKFRY RRVAEGTQVL ELPFKGDDIT MVLILPKPEK SLAKVEKELT
            PEVLQEWLDE LEEMMLVVHM PRFRIEDGFS LKEQLQDMGL VDLFSPEKSK LPGIVAEGRD
            DLYVSDAFHK AFLEVNEEGS EAAASTAVVI AGRSLNPNRV TFKANRPFLV FIREVPLNTI
            IFMGRVANPC VK
            (Disulfide bridge: 8-128, 21-95, 247-430)
  TYPE      Peptide
REMARK      Therapeutic category: 6349
            Product: D10684<JP>
EFFICACY    Antithrombotic
COMMENT     Recombinant antithrombin [HSA:462] [KO:K03911]
            See F2 [HSA:2147] [KO:K01313]
            See F10 [HSA:2159] [KO:K01314]
            See F12 [HSA:2161] [KO:K01328]
            See F9 [HSA:2158] [KO:K01321]
            See F11 [HSA:2160] [KO:K01323]
INTERACTION  
DBLINKS     CAS: 1311281-25-0
            PubChem: 254741645
///
ENTRY       D10685            Mixture   Drug
NAME        Lumacaftor and ivacaftor;
            Orkambi (TN)
COMPONENT   Lumacaftor [DR:D10134], Ivacaftor [DR:D09916]
REMARK      ATC code: R07AX30
            Product: D10685<US>
EFFICACY    Cystic fibrosis treatment
  DISEASE   Cystic fibrosis (CFTR F508del homozygous mutation) [DS:H00218]
COMMENT     Treatment of cystic fibrosis (CF)
TARGET      CFTR* [HSA_VAR:1080v1] [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1815566-23-4
            PubChem: 254741646
            ChEBI: 90950
///
ENTRY       D10686                      Drug
NAME        Momfluorothrin (JAN)
FORMULA     C19H19F4NO3
EXACT_MASS  385.1301
MOL_WEIGHT  385.3527
EFFICACY    Insecticide
COMMENT     Pyrethroid (pyrethrin derivative)
DBLINKS     CAS: 609346-29-4
            PubChem: 254741647
ATOM        27
            1   C1y C    14.7000  -18.6900
            2   C1y C    16.1000  -18.6900
            3   C1z C    15.4000  -17.5000
            4   C8y C    20.9300  -18.6900
            5   C8y C    22.1200  -17.9900
            6   C8y C    23.3800  -18.6900
            7   C8y C    23.3800  -20.0900
            8   C8y C    22.1200  -20.7900
            9   C8y C    20.9300  -20.0900
            10  C7a C    17.2900  -17.9900
            11  O7a O    18.4800  -18.6900
            12  C1b C    19.7400  -17.9900
            13  X   F    22.1200  -22.1900
            14  X   F    19.7400  -20.7900
            15  X   F    22.1200  -16.5900
            16  X   F    24.5700  -17.9900
            17  O6a O    17.2900  -16.5900
            18  C1b C    24.5700  -20.7900
            19  O2a O    25.8300  -20.0900
            20  C1a C    27.0200  -20.8600
            21  C2b C    13.5100  -17.9900
            22  C2c C    12.3200  -18.6900
            23  C1a C    11.1300  -17.9900
            24  C3b C    12.3200  -20.1600
            25  N3a N    12.3200  -21.5600
            26  C1a C    16.1000  -16.2876
            27  C1a C    14.7000  -16.2876
BOND        28
            1     1   2 1
            2     3   1 1
            3     2   3 1
            4     8   9 2
            5     9   4 1
            6     4   5 2
            7     5   6 1
            8     2  10 1
            9    10  11 1
            10   11  12 1
            11   12   4 1
            12    8  13 1
            13    6   7 2
            14    9  14 1
            15    5  15 1
            16    7   8 1
            17    6  16 1
            18   10  17 2
            19    7  18 1
            20   18  19 1
            21   19  20 1
            22   22  23 1
            23   22  24 1
            24   21  22 2
            25   24  25 3
            26   21   1 1
            27    3  26 1
            28    3  27 1
///
ENTRY       D10687                      Drug
NAME        Abametapir (USAN/INN);
            Xeglyze (TN)
FORMULA     C12H12N2
EXACT_MASS  184.1
MOL_WEIGHT  184.2371
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: P03AX07
            Product: D10687<US>
EFFICACY    Pediculicide, Metalloproteinase inhibitor
  DISEASE   Head lice infestation [DS:H01054]
COMMENT     Treatment of head lice
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 1762-34-1
            PubChem: 254741648
            PDB-CCD: EI3
ATOM        14
            1   C8x C    14.3562  -14.1450
            2   C8x C    12.9562  -14.1367
            3   C8y C    12.2491  -15.3450
            4   C8x C    12.9419  -16.5615
            5   N5x N    14.3419  -16.5698
            6   C8y C    15.0490  -15.3615
            7   C1a C    10.8491  -15.3450
            8   C8y C    16.4490  -15.3615
            9   N5x N    17.1358  -16.5505
            10  C8x C    18.5358  -16.5502
            11  C8y C    19.2355  -15.3376
            12  C8x C    18.5487  -14.1486
            13  C8x C    17.1487  -14.1489
            14  C1a C    20.6355  -15.3376
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
///
ENTRY       D10688                      Drug
NAME        Abemaciclib (JAN/USAN);
            Verzenio (TN)
FORMULA     C27H32F2N8
EXACT_MASS  506.2718
MOL_WEIGHT  506.5934
CLASS       Antineoplastic
             DG03138  CDK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EF03
            Product: D10688<JP/US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
  DISEASE   Breast cancer (HR positive, HER2 negative) [DS:H00031]
COMMENT     Treatment of advanced cancer
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1231929-97-7
            PubChem: 254741649
            PDB-CCD: 6ZV
ATOM        37
            1   C8x C    18.7600  -14.4900
            2   C8y C    18.7600  -15.8900
            3   N5x N    19.9724  -16.5900
            4   C8x C    21.1849  -15.8900
            5   C8y C    21.1849  -14.4900
            6   C8x C    19.9724  -13.7900
            7   C1x C    23.6097  -15.8900
            8   N1y N    23.6097  -14.4900
            9   C1b C    22.3973  -13.7900
            10  C1x C    24.8222  -16.5900
            11  N1y N    26.0346  -15.8900
            12  C1x C    26.0346  -14.4900
            13  C1x C    24.8222  -13.7900
            14  C1b C    27.2470  -16.5900
            15  N5x N    16.3351  -14.4900
            16  C8y C    16.3351  -15.8900
            17  N1b N    17.5476  -16.5900
            18  C8x C    15.1227  -13.7900
            19  C8y C    13.9103  -14.4900
            20  C8y C    13.9103  -15.8900
            21  N5x N    15.1227  -16.5900
            22  X   F    12.6978  -13.7900
            23  C8x C    11.4854  -15.8900
            24  C8y C    12.6978  -16.5900
            25  C8y C    10.2730  -16.5900
            26  C8y C    10.2730  -17.9900
            27  C8y C    11.4854  -18.6900
            28  C8x C    12.6978  -17.9900
            29  N5x N     9.2325  -18.9268
            30  C8y C     9.8020  -20.2058
            31  N4y N    11.1943  -20.0594
            32  C1a C     9.2325  -21.4847
            33  C1a C    11.4478  -22.4710
            34  C1c C    12.0172  -21.1920
            35  C1a C    13.4395  -20.9697
            36  C1a C    28.4594  -15.8900
            37  X   F     9.0606  -15.8900
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   15  16 2
            17   16  17 1
            18    2  17 1
            19   15  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   23  24 1
            26   20  24 1
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   26  29 1
            33   29  30 2
            34   30  31 1
            35   27  31 1
            36   30  32 1
            37   33  34 1
            38   31  34 1
            39   34  35 1
            40   14  36 1
            41   25  37 1
///
ENTRY       D10689                      Drug
NAME        Amifampridine phosphate (USAN);
            Firdapse (TN)
FORMULA     C5H7N3. H3PO4
EXACT_MASS  207.0409
MOL_WEIGHT  207.1244
REMARK      ATC code: N07XX05
            Chemical structure group: DG02003
            Product (DG02003): D10689<US>
EFFICACY    Autoimmune disease treatment, Potassium channel blocker
  DISEASE   Lambert-Eaton myasthenic syndrome [DS:H01596]
COMMENT     Treatment of Lambert-Eaton myasthenic syndrome (LEMS)
TARGET      KCNA [HSA:3736 3737 3738 3739 3741 3742 3743 3744] [KO:K04874 K04875 K04876 K04877 K04878 K04879 K04880 K04881]
            KCNB [HSA:3745 9312] [KO:K04885 K04886]
            KCNC [HSA:3746 3747 3748 3749] [KO:K04887 K04888 K04889 K04890]
            KCND [HSA:3750 3751 3752] [KO:K04891 K04892 K04893]
DBLINKS     CAS: 446254-47-3
            PubChem: 254741650
ATOM        13
            1   C8y C    20.3700  -16.7300
            2   C8x C    20.3700  -18.1300
            3   N5x N    21.5600  -18.8300
            4   C8x C    22.8200  -18.1300
            5   C8x C    22.8200  -16.7300
            6   C8y C    21.5600  -16.0300
            7   N1a N    21.5600  -14.6300
            8   N1a N    19.1800  -16.0300
            9   P1b P    26.4600  -17.6400
            10  O1c O    26.4600  -16.2400
            11  O1c O    27.8600  -17.6400
            12  O1c O    25.0600  -17.6400
            13  O1c O    26.4600  -19.0400
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     9  10 2
            10    9  11 1
            11    9  12 1
            12    9  13 1
///
ENTRY       D10690                      Drug
NAME        Axelopran sulfate (USAN)
FORMULA     C26H39N3O4. H2SO4
EXACT_MASS  555.2614
MOL_WEIGHT  555.684
REMARK      Chemical structure group: DG01857
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 949904-50-1
            PubChem: 254741651
ATOM        38
            1   C1x C    12.3924  -15.5955
            2   C1x C    13.5488   -9.8134
            3   C1x C    13.5488  -11.1739
            4   C1x C    14.7270  -11.8541
            5   C1y C    15.9053  -11.1739
            6   C1x C    15.9053   -9.8134
            7   C1x C    14.7270   -9.1331
            8   C1b C    14.7270  -13.2146
            9   C1b C    15.9053  -13.8949
            10  N1c N    17.0835  -13.2146
            11  C1b C    17.0835  -11.8541
            12  C5a C    18.2617  -13.8949
            13  C1c C    19.4400  -13.2146
            14  C1b C    20.6182  -13.8949
            15  O1a O    21.7964  -13.2146
            16  N1y N    13.5488  -13.8949
            17  C1y C    12.9927  -16.3655
            18  C1y C    13.9009  -15.2090
            19  C1x C    11.7025  -16.6935
            20  C1x C    14.7391  -15.6852
            21  C1x C    13.9668  -16.6376
            22  C1y C    15.0611  -17.8138
            23  C8y C    15.0611  -19.1743
            24  C8x C    13.8649  -19.8647
            25  C8x C    13.8646  -21.2252
            26  C8x C    15.0428  -21.9057
            27  C8y C    16.2389  -21.2153
            28  C8x C    16.2392  -19.8548
            29  N1a N    17.4168  -23.2563
            30  C5a C    17.4170  -21.8958
            31  O5a O    18.2617  -15.2554
            32  O5a O    18.5953  -21.2155
            33  O1a O    19.4400  -11.8541
            34  O1d O    24.2288  -17.2962
            35  S4a S    24.2288  -18.6567
            36  O1d O    25.5893  -18.6567
            37  O1d O    22.8683  -18.6567
            38  O1d O    24.2288  -20.0172
BOND        40
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    5  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    8  16 1
            16   16  17 1
            17   16  18 1
            18    1  18 1
            19    1  19 1
            20   19  17 1
            21   18  20 1
            22   17  21 1
            23   21  22 1
            24   20  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   29  30 1
            33   27  30 1
            34   12  31 2
            35   30  32 2
            36   13  33 1 #Up
            37   34  35 2
            38   35  36 1
            39   35  37 1
            40   35  38 2
///
ENTRY       D10691                      Drug
NAME        Bempedoic acid (JAN/USAN/INN);
            Nexletol (TN)
FORMULA     C19H36O5
EXACT_MASS  344.2563
MOL_WEIGHT  344.4861
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
REMARK      ATC code: C10AX15
            Product: D10691<US>
EFFICACY    Antidyslipidemia
  DISEASE   Heterozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Treatment of dyslipidemia
TARGET      ACLY (ACL) [HSA:47] [KO:K01648]
DBLINKS     CAS: 738606-46-7
            PubChem: 254741652
            ChEBI: 149601
ATOM        24
            1   C6a C    11.4100  -16.6600
            2   C1d C    12.6224  -17.3600
            3   C1b C    13.8349  -16.6600
            4   C1b C    15.0473  -17.3600
            5   C1b C    16.2597  -16.6600
            6   C1b C    17.4722  -17.3600
            7   C1b C    18.6846  -16.6600
            8   C1c C    19.8971  -17.3600
            9   C1b C    21.1096  -16.6600
            10  C1b C    22.3220  -17.3600
            11  C1b C    23.5345  -16.6600
            12  C1b C    24.7469  -17.3600
            13  O6a O    10.1976  -17.3600
            14  C1a C    11.9101  -18.6423
            15  C1a C    13.3224  -18.5725
            16  O1a O    19.8971  -18.7600
            17  C1b C    25.9593  -16.6600
            18  C1d C    27.1717  -17.3600
            19  C6a C    28.3842  -16.6600
            20  O6a O    29.5966  -17.3600
            21  O6a O    28.3842  -15.2600
            22  O6a O    11.4100  -15.2600
            23  C1a C    26.4717  -18.5725
            24  C1a C    27.8717  -18.5725
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    1  13 1
            13    2  14 1
            14    2  15 1
            15    8  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    1  22 2
            22   18  23 1
            23   18  24 1
///
ENTRY       D10692                      Drug
NAME        Benzhydrocodone hydrochloride (USAN)
FORMULA     C25H25NO4. HCl
EXACT_MASS  439.155
MOL_WEIGHT  439.9312
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Chemical structure group: DG01850
            Product (mixture): D11628<US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Active form of prodrug: Hydrocodone [DR:D08045]
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1379679-42-1
            PubChem: 254741653
ATOM        31
            1   N1y N    25.1300  -15.9600
            2   C1a C    26.1800  -17.0800
            3   C8y C    20.5800  -12.0400
            4   C8y C    20.5800  -13.3000
            5   C8y C    21.7000  -14.0000
            6   C8y C    22.8200  -13.3000
            7   C8x C    22.8200  -12.0400
            8   C8x C    21.7000  -11.4100
            9   C1z C    21.7000  -15.3300
            10  C1y C    22.8200  -16.0300
            11  C1y C    24.0100  -15.3300
            12  C1x C    24.0100  -14.0000
            13  C1y C    20.5800  -16.0300
            14  C2y C    20.5800  -17.3600
            15  C2x C    21.7000  -18.0600
            16  C1x C    22.8200  -17.3600
            17  O2x O    19.6700  -14.6300
            18  O2a O    19.3900  -11.4100
            19  C1x C    22.6800  -14.4200
            20  C1x C    25.1300  -14.4200
            21  C1a C    18.2000  -11.9700
            22  O7a O    19.3900  -18.0600
            23  C7a C    19.3900  -19.3200
            24  C8y C    18.2000  -20.0200
            25  O6a O    20.5800  -20.0200
            26  C8x C    17.0100  -19.3200
            27  C8x C    15.8200  -20.0200
            28  C8x C    15.8200  -21.4200
            29  C8x C    17.0100  -22.1200
            30  C8x C    18.2000  -21.4200
            31  X   Cl   28.7700  -16.0300
BOND        35
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    6  12 1
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 1
            18    4  17 1
            19    3  18 1
            20    9  19 1 #Up
            21   20  19 1
            22   18  21 1
            23   22  23 1
            24   23  24 1
            25   23  25 2
            26   24  26 2
            27   26  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   24  30 1
            32   14  22 1
            33   13  17 1
            34    1  20 1
            35   11   1 1 #Up
///
ENTRY       D10693                      Drug
NAME        Bradanicline hydrochloride (USAN)
FORMULA     C22H23N3O2. HCl
EXACT_MASS  397.1557
MOL_WEIGHT  397.8979
REMARK      Chemical structure group: DG01849
EFFICACY    Dementia therapeutic agent, Nicotinic acetylcholine receptor agonist
COMMENT     Cognitive and memory enhancement
TARGET      CHRNA7 [HSA:1139] [KO:K04809]
DBLINKS     CAS: 1111941-90-2
            PubChem: 254741654
ATOM        28
            1   C8y C    17.5000  -19.1100
            2   C8y C    18.2000  -20.3700
            3   C8x C    16.0300  -19.1100
            4   C8x C    15.4000  -20.3700
            5   C8x C    16.0300  -21.6300
            6   C8x C    17.5000  -21.6300
            7   C8x C    19.5300  -20.0900
            8   C8y C    19.7400  -18.6200
            9   O2x O    18.4800  -17.9900
            10  C5a C    20.9300  -17.8500
            11  O5a O    20.9300  -16.5200
            12  N1b N    22.1900  -18.6200
            13  C1x C    24.9200  -16.2400
            14  C1y C    24.0100  -16.8700
            15  C1y C    23.3100  -17.9200
            16  N1y N    25.5500  -16.5900
            17  C1x C    26.6000  -17.2200
            18  C1y C    24.9200  -17.5000
            19  C1x C    26.1100  -18.0600
            20  C1x C    25.5500  -14.9100
            21  C1b C    22.8200  -15.9600
            22  C8y C    22.8200  -14.5600
            23  C8x C    24.0800  -13.8600
            24  N5x N    24.0800  -12.5300
            25  C8x C    22.8900  -11.8300
            26  C8x C    21.6300  -12.5300
            27  C8x C    21.6300  -13.9300
            28  X   Cl   28.9100  -16.5900
BOND        31
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 1
            14   14  15 1
            15   14  16 1
            16   16  17 1
            17   15  18 1
            18   17  19 1
            19   18  19 1
            20   13  18 1
            21   16  20 1
            22   20  13 1
            23   15  12 1 #Up
            24   14  21 1 #Down
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   22  27 1
///
ENTRY       D10694                      Drug
NAME        Briciclib sodium (USAN)
FORMULA     C19H21O10PS. 2Na
EXACT_MASS  518.0388
MOL_WEIGHT  518.3823
REMARK      Chemical structure group: DG01851
EFFICACY    Antineoplastic
TARGET      EIF4E [HSA:1977] [KO:K03259]
DBLINKS     CAS: 865784-01-6
            PubChem: 254741655
ATOM        33
            1   C8y C    15.4700  -15.6800
            2   C8x C    15.4700  -17.0800
            3   C8y C    16.6600  -17.7800
            4   C8y C    17.9200  -17.0800
            5   C8y C    17.9200  -15.6800
            6   C8x C    16.6600  -14.9800
            7   O2a O    14.2800  -14.9800
            8   C1a C    13.0200  -15.6800
            9   O2a O    16.6600  -19.1800
            10  C1a C    15.4700  -19.8800
            11  O2a O    19.1100  -14.9800
            12  C1a C    19.1100  -13.5800
            13  C2b C    19.1100  -17.7800
            14  C2b C    20.3700  -17.0800
            15  S4a S    21.5600  -17.7800
            16  O3c O    20.5800  -18.7600
            17  C1b C    22.7500  -17.0800
            18  C8y C    23.9400  -17.7800
            19  O3c O    22.5400  -18.7600
            20  C8x C    23.9400  -19.1800
            21  C8x C    25.2000  -19.8800
            22  C8y C    26.3900  -19.1800
            23  C8y C    26.3900  -17.7800
            24  C8x C    25.2000  -17.0800
            25  O2a O    27.5800  -19.8800
            26  C1a C    28.8400  -19.1800
            27  O2b O    27.5800  -17.0800
            28  P1b P    27.5800  -15.6800
            29  O1c O    26.1800  -15.6800
            30  O1c O    28.9800  -15.6800 #-
            31  O1c O    27.5800  -14.2800 #-
            32  Z   Na   27.3700  -12.9500 #+
            33  Z   Na   30.4500  -15.5400 #+
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 1
            13    4  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   15  17 1
            18   17  18 1
            19   15  19 2
            20   18  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   18  24 1
            26   22  25 1
            27   25  26 1
            28   23  27 1
            29   27  28 1
            30   28  29 2
            31   28  30 1
            32   28  31 1
///
ENTRY       D10695                      Drug
NAME        Butylene glycol (NF);
            1,3-Butylene glycol
FORMULA     C4H10O2
EXACT_MASS  90.0681
MOL_WEIGHT  90.121
REMARK      Same as: C20335
EFFICACY    Pharmaceutic aid (solvent)
COMMENT     Reproductive effect
DBLINKS     CAS: 107-88-0
            PubChem: 254741656
ATOM        6
            1   O1a O    23.4500  -15.6800
            2   C1b C    22.2600  -16.3800
            3   C1b C    21.0700  -15.6800
            4   C1c C    19.8800  -16.3800
            5   C1a C    18.6200  -15.6800
            6   O1a O    19.8800  -17.7800
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
///
ENTRY       D10696                      Drug
NAME        Capmatinib (USAN/INN)
FORMULA     C23H17FN6O
EXACT_MASS  412.1448
MOL_WEIGHT  412.4191
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02953  AOX1 substrate
REMARK      ATC code: L01EX17
            Chemical structure group: DG02081
            Product (DG02081): D10891<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      MET [HSA:4233] [KO:K05099]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], AOX1 [HSA:316]
INTERACTION  
DBLINKS     CAS: 1029712-80-8
            PubChem: 254741657
ATOM        31
            1   C8y C    15.2600  -35.4900
            2   C8y C    15.2600  -36.8900
            3   C8x C    16.4724  -37.5900
            4   C8x C    17.6849  -36.8900
            5   C8y C    17.6849  -35.4900
            6   C8x C    16.4724  -34.7900
            7   C8y C    18.9160  -34.7790
            8   X   F    14.0476  -34.7900
            9   C5a C    14.0476  -37.5900
            10  N1b N    12.8521  -36.8996
            11  O5a O    14.0475  -38.9898
            12  C1a C    11.6647  -37.5851
            13  N5x N    20.1212  -35.4747
            14  N4y N    21.3335  -34.7746
            15  C8y C    21.3335  -33.3746
            16  N5x N    20.1283  -32.6789
            17  C8x C    18.9159  -33.3790
            18  C8y C    22.6651  -35.2071
            19  C8x C    23.4879  -34.0745
            20  N5x N    22.6649  -32.9419
            21  C1b C    23.1000  -36.5455
            22  C8y C    24.4683  -36.5563
            23  C8x C    25.1591  -37.7751
            24  C8y C    26.5591  -37.7862
            25  C8y C    27.2687  -36.5794
            26  C8x C    26.5778  -35.3606
            27  C8x C    25.1779  -35.3495
            28  C8x C    27.2494  -39.0042
            29  C8x C    28.6494  -39.0153
            30  C8x C    29.3590  -37.8084
            31  N5x N    28.6686  -36.5905
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13    7  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18    7  17 1
            19   14  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   24  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   25  31 1
///
ENTRY       D10697                      Drug
NAME        Centanafadine (USAN)
FORMULA     C15H15N
EXACT_MASS  209.1204
MOL_WEIGHT  209.2863
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      Chemical structure group: DG01858
EFFICACY    Noradrenalin and dopamine reuptake inhibitor
COMMENT     Treatment of attention deficit hyperactivity disorder (ADHD)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
DBLINKS     CAS: 924012-43-1
            PubChem: 254741658
ATOM        16
            1   C8y C    20.5504  -16.5693
            2   C8y C    20.5504  -17.9676
            3   C8x C    19.3619  -18.6667
            4   C8x C    18.1035  -17.9676
            5   C8y C    18.1035  -16.5693
            6   C8x C    19.3619  -15.8702
            7   C1z C    16.9150  -15.8702
            8   C1y C    15.5168  -15.8702
            9   C1x C    16.2159  -17.0587
            10  C1x C    17.3345  -14.5419
            11  N1x N    16.2159  -13.7029
            12  C1x C    15.0274  -14.5419
            13  C8x C    21.7613  -18.6667
            14  C8x C    22.9723  -17.9676
            15  C8x C    22.9723  -16.5693
            16  C8x C    21.7613  -15.8702
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     7   8 1
            9     8   9 1
            10    9   7 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14    8  12 1
            15    2  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    1  16 1
///
ENTRY       D10698                      Drug
NAME        Centanafadine hydrochloride (USAN)
FORMULA     C15H15N. HCl
EXACT_MASS  245.0971
MOL_WEIGHT  245.7472
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      Chemical structure group: DG01858
EFFICACY    Noradrenalin and dopamine reuptake inhibitor
COMMENT     Treatment of attention deficit hyperactivity disorder (ADHD)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
DBLINKS     CAS: 923981-14-0
            PubChem: 254741659
ATOM        17
            1   C8y C    22.9600  -17.1500
            2   C8y C    22.9600  -18.5500
            3   C8x C    21.7700  -19.2500
            4   C8x C    20.5100  -18.5500
            5   C8y C    20.5100  -17.1500
            6   C8x C    21.7700  -16.4500
            7   C1z C    19.3200  -16.4500
            8   C1y C    17.9200  -16.4500
            9   C1x C    18.6200  -17.6400
            10  C1x C    19.7400  -15.1200
            11  N1x N    18.6200  -14.2800
            12  C1x C    17.4300  -15.1200
            13  C8x C    24.1500  -19.2500
            14  C8x C    25.3400  -18.5500
            15  C8x C    25.3400  -17.1500
            16  C8x C    24.1500  -16.4500
            17  X   Cl   28.0700  -17.9200
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     7   8 1
            9     8   9 1
            10    9   7 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14    8  12 1
            15    2  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    1  16 1
///
ENTRY       D10699                      Drug
NAME        Cholic acid (JAN/USAN);
            Cholbam (TN)
FORMULA     C24H40O5
EXACT_MASS  408.2876
MOL_WEIGHT  408.5714
CLASS       Gastrointestinal agent
             DG01956  Bile acid preparation
REMARK      Same as: C00695
            ATC code: A05AA03
            Product: D10699<US>
EFFICACY    Choleretic, Supplement (bile acid)
  DISEASE   Peroxisomal Disorders [DS:H00205]
            Zellweger spectrum disorder [DS:H01342]
COMMENT     Bile acid
            Treatment of patients with inborn errors of cholesterol and bile acid synthesis and metabolism
TARGET      NR1H4 (FXR) [HSA:9971] [KO:K08537]
INTERACTION  
DBLINKS     CAS: 81-25-4
            PubChem: 254741660
            PDB-CCD: CHD
ATOM        29
            1   C1y C    20.3000  -18.6200
            2   C1y C    21.4900  -17.9200
            3   C1y C    19.1100  -17.9200
            4   C1y C    20.3000  -19.9500
            5   C1z C    21.4900  -16.5900
            6   C1x C    23.8000  -17.9200
            7   C1z C    17.9200  -18.6200
            8   C1x C    19.1100  -16.5900
            9   C1x C    19.1100  -20.6500
            10  O1a O    21.4900  -20.8600
            11  C1y C    22.6800  -15.9600
            12  C1y C    20.3000  -15.8900
            13  C1a C    21.4200  -15.2600
            14  C1x C    23.8000  -16.6600
            15  C1y C    17.9200  -19.9500
            16  C1x C    16.8000  -17.9200
            17  C1a C    17.9900  -17.2200
            18  C1c C    22.6800  -14.0000
            19  O1a O    20.3000  -14.5600
            20  C1x C    16.8000  -20.6500
            21  C1x C    15.6100  -18.6200
            22  C1b C    23.8700  -13.3000
            23  C1a C    21.4200  -13.0900
            24  C1y C    15.6100  -19.9500
            25  C1b C    24.9900  -14.0000
            26  O1a O    14.7000  -20.8600
            27  C6a C    26.1800  -13.3700
            28  O6a O    27.3700  -14.0700
            29  O6a O    26.1800  -12.1800
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
///
ENTRY       D10700                      Drug
NAME        Dasotraline (USAN/INN)
FORMULA     C16H15Cl2N
EXACT_MASS  291.0582
MOL_WEIGHT  292.203
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      Chemical structure group: DG01989
EFFICACY    Antidepressant, Noradrenalin and dopamine reuptake inhibitor
COMMENT     Treatment of attention deficit hyperactivity disorder (ADHD)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 675126-05-3
            PubChem: 254741661
ATOM        19
            1   C8y C    18.6962  -14.7747
            2   C1y C    19.8865  -15.4749
            3   C8y C    18.6962  -13.3742
            4   C8x C    17.4359  -15.4749
            5   C8y C    19.8865  -16.8753
            6   C1x C    21.0769  -14.7747
            7   C1y C    19.8865  -12.6740
            8   C8x C    17.4359  -12.6740
            9   C8x C    16.2455  -14.7747
            10  C8x C    18.6261  -17.5755
            11  C8x C    21.0769  -17.5755
            12  C1x C    21.0769  -13.3742
            13  C8x C    16.2455  -13.3742
            14  C8y C    18.6261  -18.9758
            15  C8x C    21.0769  -18.9758
            16  C8y C    19.8865  -19.6760
            17  X   Cl   17.4359  -19.6760
            18  X   Cl   19.8865  -21.0765
            19  N1a N    19.8865  -11.2736
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18    7  12 1
            19    9  13 2
            20   15  16 1
            21    7  19 1 #Down
///
ENTRY       D10701                      Drug
NAME        Deutetrabenazine (USAN/INN);
            Austedo (TN)
FORMULA     C19H27NO3
EXACT_MASS  323.2368
MOL_WEIGHT  317.4226
REMARK      ATC code: N07XX16
            Product: D10701<US>
EFFICACY    Neuroleptic, Vesicular monoamine transporter inhibitor
  DISEASE   Huntington's disease [DS:H00059]
COMMENT     Treatment of chorea associated with Huntington disease
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
DBLINKS     CAS: 1392826-25-3
            PubChem: 254741662
ATOM        23
            1   C8y C    15.6125  -17.0127
            2   C8y C    15.6125  -18.4129
            3   C8x C    16.8027  -19.1130
            4   C8y C    18.0628  -18.4129
            5   C8y C    18.0628  -17.0127
            6   C8x C    16.8027  -16.3126
            7   O2a O    14.4223  -16.3126
            8   O2a O    14.4223  -19.1130
            9   C1x C    19.2530  -19.1130
            10  C1x C    20.4432  -18.4129
            11  N1y N    20.4432  -17.0127
            12  C1y C    19.2530  -16.3126
            13  C1x C    21.7034  -16.3126
            14  C1y C    21.7034  -14.9124
            15  C5x C    20.4432  -14.2123
            16  C1x C    19.2530  -14.9124
            17  C1a C    24.0837  -16.3126
            18  C1c C    24.0837  -14.9124
            19  C1b C    22.8935  -14.2123
            20  C1a C    25.3439  -14.2123
            21  O5x O    20.4432  -12.8121
            22  C1a C    14.4223  -14.9124
            23  C1a C    13.2097  -18.4129
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    5  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   17  18 1
            20   18  19 1
            21   14  19 1 #Down
            22   18  20 1
            23   15  21 2
            24    7  22 1
            25    8  23 1
///
ENTRY       D10702                      Drug
NAME        Encenicline hydrochloride (USAN)
FORMULA     C16H17ClN2OS. HCl
EXACT_MASS  356.0517
MOL_WEIGHT  357.2979
REMARK      Chemical structure group: DG01852
EFFICACY    Antipsychotic, Nootropic, Nicotinic acetylcholine receptor partial agonist
COMMENT     Treatment of cognitive disorders
TARGET      CHRNA7 [HSA:1139] [KO:K04809]
DBLINKS     CAS: 550999-74-1
            PubChem: 254741663
ATOM        22
            1   C1x C    25.5500  -15.5400
            2   C1y C    23.4500  -18.6200
            3   C8x C    15.1200  -16.7300
            4   C8x C    15.1200  -18.0600
            5   C8x C    16.2400  -18.7600
            6   C8y C    17.4300  -18.0600
            7   C8y C    17.4300  -16.7300
            8   C8y C    16.2400  -16.0300
            9   X   Cl   16.2400  -14.7700
            10  C8x C    18.7600  -18.4800
            11  C8y C    19.4600  -17.5000
            12  C5a C    20.7900  -17.5000
            13  N1b N    21.9100  -18.6200
            14  O5a O    21.3500  -16.1700
            15  S2x S    18.7600  -16.3100
            16  C1x C    24.1500  -17.5000
            17  N1y N    25.5500  -17.0100
            18  C1y C    24.9900  -18.0600
            19  C1x C    26.8800  -17.7100
            20  C1x C    26.5300  -18.7600
            21  C1x C    24.9900  -16.4500
            22  X   Cl   28.3500  -16.9400
BOND        24
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     8   9 1
            8     6  10 1
            9    11  12 1
            10   12  13 1
            11   12  14 2
            12   10  11 2
            13   11  15 1
            14    7  15 1
            15    2  13 1 #Up
            16    2  16 1
            17   16  17 1
            18    2  18 1
            19   17  19 1
            20   18  20 1
            21   19  20 1
            22    1  17 1
            23   18  21 1
            24    1  21 1
///
ENTRY       D10703                      Drug
NAME        Esuberaprost sodium (USAN)
FORMULA     C24H29O5. Na
EXACT_MASS  420.1913
MOL_WEIGHT  420.4738
REMARK      Chemical structure group: DG01839
EFFICACY    Antihypertensive, Prostaglandin I2 receptor agonist
COMMENT     Prostacycline derivative
            Treatment of pulmonary arterial hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
DBLINKS     CAS: 152695-53-9
            PubChem: 254741664
ATOM        30
            1   C1y C    18.4100  -19.7400
            2   C1b C    24.2900  -20.5800
            3   C3b C    25.5500  -19.8100
            4   C3b C    26.7400  -18.9700
            5   C2b C    19.4600  -20.5800
            6   C2b C    20.7900  -19.8100
            7   C1c C    21.9100  -20.5800
            8   O1a O    21.9100  -21.9800
            9   C1c C    23.1000  -19.8100
            10  C1a C    23.1000  -18.7600
            11  C1y C    18.4100  -18.3400
            12  C1y C    17.1500  -17.9900
            13  C1x C    16.3100  -19.0400
            14  C1y C    17.1500  -20.1600
            15  O1a O    16.8000  -21.5600
            16  C1a C    28.4200  -17.9900
            17  C8y C    19.2500  -17.2900
            18  C8y C    18.4100  -16.1700
            19  O2x O    17.1500  -16.5900
            20  C8x C    20.6500  -17.1500
            21  C8x C    21.2100  -15.8200
            22  C8x C    20.3700  -14.7000
            23  C8y C    18.9700  -14.8400
            24  C1b C    18.1300  -13.7900
            25  C1b C    16.8000  -13.7900
            26  C1b C    16.0300  -12.7400
            27  C6a C    14.6300  -12.7400
            28  O6a O    13.6500  -11.4800 #-
            29  O6a O    13.9300  -13.9300
            30  Z   Na   11.6900  -11.4100 #+
BOND        31
            1     2   3 1
            2     3   4 3
            3     5   6 2
            4     6   7 1
            5     7   8 1 #Down
            6     7   9 1
            7     2   9 1
            8     9  10 1 #Up
            9     1   5 1 #Up
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  14 1
            15   14  15 1 #Down
            16    4  16 1
            17   17  18 1
            18   18  19 1
            19   11  17 1 #Down
            20   12  19 1 #Down
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D10704                      Drug
NAME        Evofosfamide (JAN/USAN/INN)
FORMULA     C9H16Br2N5O4P
EXACT_MASS  446.9307
MOL_WEIGHT  449.0362
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Active form of prodrug: Bromo-isophosphoramide mustard [CPD:C21578]
DBLINKS     CAS: 918633-87-1
            PubChem: 254741665
ATOM        21
            1   O2b O    19.2500  -18.5500
            2   C1b C    19.2500  -19.9500
            3   C8y C    20.4400  -20.6500
            4   N4y N    20.5800  -22.0500
            5   C8y C    21.9800  -22.3300
            6   N5x N    22.6800  -21.1400
            7   C8x C    21.7700  -20.0900
            8   C1a C    19.3900  -22.7500
            9   N2b N    22.6800  -23.5200 #+
            10  O3a O    24.0800  -23.5200 #-
            11  O3a O    21.9800  -24.7800
            12  P1a P    20.4400  -17.5000
            13  N1b N    20.4400  -16.0300
            14  N1b N    21.7000  -18.3400
            15  O3b O    19.1800  -16.7300
            16  C1b C    23.1000  -17.5000
            17  C1b C    24.2200  -18.1300
            18  X   Br   25.2700  -17.4300
            19  C1b C    19.2500  -15.3300
            20  C1b C    18.0600  -16.0300
            21  X   Br   16.8000  -15.3300
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     3   7 2
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11    9  11 2
            12   12  13 1
            13   12  14 1
            14   12   1 1
            15   12  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   13  19 1
            20   19  20 1
            21   20  21 1
///
ENTRY       D10705                      Drug
NAME        Ferric citrate (USAN);
            Ferric citrate hydrate;
            Auryxia (TN)
FORMULA     C6H5O7. Fe. nH2O
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Chemical structure group: DG01859
            Product (DG01859): D09993<JP> D10705<US>
EFFICACY    Anti-anemic, Antihyperphosphatemic, Supplement (iron)
COMMENT     Control of serum phosphorus levels and increase in and maintenance of iron stores, leading to reduction in IV iron use in patients with chronic kidney disease on dialysis
INTERACTION  
DBLINKS     CAS: 2338-05-8
            PubChem: 254741666
ATOM        15
            1   C6a C    17.1500  -14.7000
            2   O6a O    18.5500  -14.7000
            3   O6a O    16.4500  -13.4400 #-
            4   C1d C    16.4500  -15.8900
            5   O6a O    12.8100  -16.5900 #-
            6   C6a C    14.0000  -15.8900
            7   C1b C    15.2600  -16.5900
            8   C1b C    17.6400  -16.5900
            9   O1a O    15.7500  -14.7000
            10  C6a C    17.6400  -17.9900
            11  O6a O    18.8300  -18.6900 #-
            12  O6a O    16.4500  -18.6900
            13  O6a O    14.0000  -14.4900
            14  Z   Fe   21.9800  -14.7700 #3+
            15  O0  O    23.5900  -18.2700
BOND        12
            1     7   4 1
            2     4   8 1
            3     1   4 1
            4     4   9 1
            5     1   2 2
            6     8  10 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   3 1
            11    6  13 2
            12    6   7 1
BRACKET     1    21.9100  -18.9700   21.9100  -17.4300
            1    24.2200  -17.4300   24.2200  -18.9700
            1  n
  ORIGINAL  1   15
  REPEAT    1 
///
ENTRY       D10706                      Drug
NAME        Flutafuranol F 18 (USAN)
FORMULA     C14H11FN2O2
EXACT_MASS  257.083
MOL_WEIGHT  258.2477
EFFICACY    Diagnostic (Alzheimer's disease), Radioactive agent
DBLINKS     CAS: 1211333-21-9
            PubChem: 254741667
ATOM        19
            1   C8y C     7.3763  -16.1200
            2   C8y C     6.6726  -14.9097
            3   C8x C     8.7448  -15.8247
            4   C8y C     8.8869  -14.4319
            5   O2x O     7.6062  -13.8664
            6   C8y C    10.0972  -13.7282
            7   C8y C    11.2987  -14.4174
            8   N5x N    12.5092  -13.7139
            9   C8y C    12.5051  -12.3139
            10  C8x C    11.3036  -11.6248
            11  C8x C    10.0932  -12.3282
            12  N1b N    13.7156  -11.6104
            13  X   F    11.3030  -15.8174
            14  C8x C     5.2726  -14.9140
            15  C8x C     4.5763  -16.1285
            16  C8y C     5.2800  -17.3388
            17  C8x C     6.6800  -17.3346
            18  O1a O     4.6309  -18.5793
            19  C1a C    14.9280  -12.3104
BOND        21
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     2   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    9  12 1
            14    7  13 1
            15    2  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    1  17 2
            20   16  18 1
            21   12  19 1
///
ENTRY       D10707                      Drug
NAME        Fostemsavir (USAN)
  ABBR      FTR
FORMULA     C25H26N7O8P
EXACT_MASS  583.158
MOL_WEIGHT  583.4898
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AX29
            Chemical structure group: DG01860
            Product (DG01860): D10708<US>
EFFICACY    Antiviral
COMMENT     Active form of prodrug: Temsavir [DR:D10734]
            Treatment of HIV
TARGET      HIV-1 gp120 [KO:K24266]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION Transporter inhibition: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     CAS: 864953-29-7
            PubChem: 254741668
ATOM        41
            1   N5x N     6.9981  -17.4168
            2   C8x C     8.2144  -18.1101
            3   C8y C     9.4229  -17.4033
            4   C8y C     9.4151  -16.0034
            5   C8y C     8.1988  -15.3101
            6   C8y C     6.9903  -16.0169
            7   C8y C    10.4503  -15.0608
            8   C8x C     9.8737  -13.7850
            9   N4y N     8.4822  -13.9391
            10  N4y N     5.7739  -15.3236
            11  C8x C     5.6217  -13.9502
            12  N5x N     4.2685  -13.6707
            13  C8y C     3.5844  -14.8712
            14  N5x N     4.5148  -15.8928
            15  C1a C     2.1844  -14.8790
            16  C1b C     7.4868  -12.9547
            17  O2b O     7.8416  -11.6004
            18  P1b P     6.8461  -10.6160
            19  O1c O     7.8306   -9.6205
            20  O1c O     5.8617  -11.6114
            21  O1c O     5.8507   -9.6315
            22  O2a O    10.6392  -18.0966
            23  C1a C    10.6470  -19.4965
            24  C5a C    11.8046  -15.4156
            25  O5a O    12.8236  -14.3593
            26  C5a C    12.5113  -16.6241
            27  O5a O    11.5269  -17.6196
            28  N1y N    13.8656  -16.9789
            29  C1x C    14.2338  -18.3233
            30  C1x C    15.5881  -18.6781
            31  N1y N    16.5726  -17.6827
            32  C1x C    16.2043  -16.3383
            33  C1x C    14.8500  -15.9835
            34  C8x C    17.3122  -20.3832
            35  C8y C    18.2967  -19.3878
            36  C5a C    17.9268  -18.0376
            37  C8x C    17.6821  -21.7335
            38  C8x C    19.0364  -22.0884
            39  C8x C    20.0208  -21.0929
            40  C8x C    19.6510  -19.7427
            41  O5a O    18.9113  -17.0421
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   13  15 1
            18    9  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   18  21 2
            24    3  22 1
            25   22  23 1
            26    7  24 1
            27   24  25 2
            28   24  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   28  33 1
            37   34  35 2
            38   35  36 1
            39   31  36 1
            40   34  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   36  41 2
///
ENTRY       D10708                      Drug
NAME        Fostemsavir tromethamine (USAN);
            Fostemsavir trometamol;
            Rukobia (TN)
  ABBR      FTR
FORMULA     C25H26N7O8P. C4H11NO3
EXACT_MASS  704.2319
MOL_WEIGHT  704.6248
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AX29
            Chemical structure group: DG01860
            Product (DG01860): D10708<US>
EFFICACY    Antiviral, gp120-directed attachment inhibitor
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Active form of prodrug: Temsavir [DR:D10734]
            Treatment of HIV
TARGET      HIV-1 gp120 [KO:K24266]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION Transporter inhibition: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     CAS: 864953-39-9
            PubChem: 254741669
ATOM        49
            1   N5x N    16.9400  -18.2700
            2   C8x C    18.1300  -18.9700
            3   C8y C    19.3900  -18.2700
            4   C8y C    19.3900  -16.8700
            5   C8y C    18.1300  -16.1700
            6   C8y C    16.9400  -16.8700
            7   C8y C    20.3700  -15.8900
            8   C8x C    19.8100  -14.6300
            9   N4y N    18.4100  -14.7700
            10  N4y N    15.7500  -16.1700
            11  C8x C    15.5400  -14.7700
            12  N5x N    14.2100  -14.4900
            13  C8y C    13.5100  -15.7500
            14  N5x N    14.4900  -16.7300
            15  C1a C    12.1100  -15.7500
            16  C1b C    17.4300  -13.7900
            17  O2b O    17.7800  -12.4600
            18  P1b P    16.8000  -11.4800
            19  O1c O    17.7800  -10.5000
            20  O1c O    15.8200  -12.4600
            21  O1c O    15.8200  -10.5000
            22  O2a O    20.5800  -18.9700
            23  C1a C    20.5800  -20.3700
            24  C5a C    21.7700  -16.2400
            25  O5a O    22.7500  -15.1900
            26  C5a C    22.4700  -17.5000
            27  O5a O    21.4900  -18.4800
            28  N1y N    23.8000  -17.8500
            29  C1x C    24.1500  -19.1800
            30  C1x C    25.5500  -19.5300
            31  N1y N    26.5300  -18.5500
            32  C1x C    26.1800  -17.2200
            33  C1x C    24.7800  -16.8000
            34  C8x C    27.2300  -21.2100
            35  C8y C    28.2800  -20.2300
            36  C5a C    27.8600  -18.9000
            37  C8x C    27.6500  -22.6100
            38  C8x C    28.9800  -22.9600
            39  C8x C    29.9600  -21.9100
            40  C8x C    29.6100  -20.5800
            41  O5a O    28.8400  -17.9200
            42  O1a O    30.1700  -15.0500
            43  C1b C    31.3600  -14.4200
            44  C1d C    32.6200  -15.0500
            45  C1b C    33.8100  -14.4200
            46  O1a O    35.0700  -15.0500
            47  N1a N    32.6200  -13.6500
            48  C1b C    32.6200  -16.4500
            49  O1a O    33.8800  -17.2200
BOND        52
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   13  15 1
            18    9  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   18  21 2
            24    3  22 1
            25   22  23 1
            26    7  24 1
            27   24  25 2
            28   24  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   28  33 1
            37   34  35 2
            38   35  36 1
            39   31  36 1
            40   34  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   35  40 1
            45   36  41 2
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   44  47 1
            51   44  48 1
            52   48  49 1
///
ENTRY       D10709                      Drug
NAME        Gilteritinib (USAN/INN)
FORMULA     C29H44N8O3
EXACT_MASS  552.3536
MOL_WEIGHT  552.7115
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: L01EX13
            Chemical structure group: DG01948
            Product (DG01948): D10800<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of acute myeloid leukemia
TARGET      FLT3 (CD135) [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 1254053-43-4
            PubChem: 254741670
            ChEBI: 145372
            PDB-CCD: C6F
ATOM        40
            1   C1x C    14.3460  -16.5117
            2   C1y C    14.3460  -17.9110
            3   C1x C    15.5355  -18.6107
            4   C1x C    16.7949  -17.9110
            5   N1y N    16.7949  -16.5117
            6   C1x C    15.5355  -15.8120
            7   C8y C    17.9843  -15.8120
            8   C8x C    19.1738  -16.5117
            9   C8x C    20.4332  -15.8120
            10  C8y C    20.4332  -14.4127
            11  C8x C    19.2437  -13.7130
            12  C8y C    17.9843  -14.4127
            13  N1b N    21.6450  -13.7130
            14  C8y C    22.8570  -14.4127
            15  N5x N    22.8570  -15.8118
            16  C8y C    24.0688  -16.5115
            17  C8y C    25.2806  -15.8118
            18  N5x N    25.2806  -14.4127
            19  C8y C    24.0688  -13.7130
            20  O2a O    16.7725  -13.7130
            21  C1a C    15.5606  -14.4127
            22  N1y N    13.1342  -18.6107
            23  C1x C    11.9392  -17.9206
            24  C1x C    10.7273  -18.6202
            25  N1y N    10.7271  -20.0196
            26  C1x C    11.9221  -20.7096
            27  C1x C    13.1340  -20.0101
            28  C1a C     9.5153  -20.7192
            29  N1b N    24.0688  -17.9108
            30  C1y C    25.2807  -18.6105
            31  C1x C    26.4926  -17.9108
            32  C1x C    25.2807  -20.0099
            33  C1x C    26.4927  -20.7095
            34  O2x O    27.7045  -20.0099
            35  C1x C    27.7044  -18.6105
            36  C5a C    24.0688  -12.3137
            37  O5a O    22.8570  -11.6140
            38  N1a N    25.2806  -11.6140
            39  C1b C    26.4925  -16.5115
            40  C1a C    27.7044  -15.8118
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   12  20 1
            23   20  21 1
            24    2  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   16  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   31  35 1
            40   19  36 1
            41   36  37 2
            42   36  38 1
            43   17  39 1
            44   39  40 1
///
ENTRY       D10710                      Drug
NAME        Idalopirdine (USAN/INN)
FORMULA     C20H19F5N2O
EXACT_MASS  398.1418
MOL_WEIGHT  398.3697
REMARK      Chemical structure group: DG01878
EFFICACY    Dementia therapeutic agent, Serotonin 5-HT6 receptor antagonist
COMMENT     Treatment of Alzheimer's type dementia
TARGET      HTR6 [HSA:3362] [KO:K04162]
            HTR2C [HSA:3358] [KO:K04157]
DBLINKS     CAS: 467459-31-0
            PubChem: 254741671
ATOM        28
            1   C8y C    20.1398  -15.7229
            2   C8x C    20.1398  -14.3373
            3   C8x C    21.3176  -13.6444
            4   C8x C    22.5647  -14.3373
            5   C8y C    22.5647  -15.7229
            6   C8x C    21.3176  -16.4157
            7   C1b C    18.8927  -16.4157
            8   N1b N    17.7842  -15.7229
            9   C1b C    16.6064  -16.4157
            10  C1b C    15.4286  -15.7229
            11  C8y C    14.2508  -16.4157
            12  C8x C    14.2508  -17.8014
            13  N4x N    12.9344  -18.1478
            14  C8y C    12.1030  -17.1086
            15  C8y C    12.9344  -16.0000
            16  C8x C    10.7173  -16.9700
            17  C8y C    10.1631  -15.6536
            18  C8x C    10.9945  -14.5451
            19  C8x C    12.3801  -14.6837
            20  X   F     8.7774  -15.5151
            21  O2a O    23.7425  -16.4157
            22  C1b C    24.9896  -15.7229
            23  C1d C    26.2025  -16.4499
            24  C1c C    27.4089  -15.7792
            25  X   F    28.6191  -16.5048
            26  X   F    27.4316  -14.3500
            27  X   F    25.5025  -17.6623
            28  X   F    26.9025  -17.6623
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23    5  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   23  27 1
            30   23  28 1
///
ENTRY       D10711                      Drug
NAME        Pemafibrate (JAN);
            Parmodia (TN)
FORMULA     C28H30N2O6
EXACT_MASS  490.2104
MOL_WEIGHT  490.5476
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01733  PPAR alpha agonist
               DG01547  Fibrate
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      Therapeutic category: 2183
            Product: D10711<JP>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2C9 [HSA:1559], CYP2C8 [HSA:1558]
            Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION  
DBLINKS     CAS: 848259-27-8
            PubChem: 254741672
            PDB-CCD: P7F
ATOM        36
            1   C8x C     4.6200  -17.0100
            2   C8x C     4.6200  -18.4100
            3   C8x C     5.8324  -19.1100
            4   C8y C     7.0449  -18.4100
            5   C8y C     7.0449  -17.0100
            6   C8x C     5.8324  -16.3100
            7   N5x N     8.3764  -18.8426
            8   C8y C     9.1993  -17.7100
            9   O2x O     8.3764  -16.5774
            10  N1c N    10.5700  -17.7100
            11  C1b C    11.2700  -18.9224
            12  C1b C    11.2700  -16.4976
            13  C8y C    12.6698  -16.4976
            14  C8x C    13.3797  -17.7268
            15  C8x C    14.7797  -17.7266
            16  C8x C    15.4796  -16.5141
            17  C8y C    14.7697  -15.2849
            18  C8x C    13.3697  -15.2851
            19  O2a O    15.4806  -14.0537
            20  C1c C    16.8699  -14.0539
            21  C1b C    17.5631  -12.8536
            22  C6a C    17.5768  -15.2785
            23  C1a C    18.9698  -12.8538
            24  O6a O    18.9699  -15.2785
            25  C1b C    12.6698  -18.9224
            26  C1b C    13.3603  -20.1180
            27  O2a O    14.7697  -20.1180
            28  C8y C    15.4577  -21.3095
            29  C8x C    14.7735  -22.4945
            30  C8x C    15.4735  -23.7069
            31  C8y C    16.8735  -23.7069
            32  C8x C    17.5577  -22.5219
            33  C8x C    16.8577  -21.3094
            34  O2a O    17.5828  -24.9350
            35  C1a C    18.9699  -24.9346
            36  O6a O    16.8830  -16.4798
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1 #Down
            25   21  23 1
            26   22  24 2
            27   11  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   34  35 1
            39   22  36 1
///
ENTRY       D10712                      Drug
NAME        Lanopepden (USAN/INN)
FORMULA     C22H34FN7O4
EXACT_MASS  479.2656
MOL_WEIGHT  479.5483
REMARK      Chemical structure group: DG01861
EFFICACY    Antibacterial
DBLINKS     CAS: 1152107-25-9
            PubChem: 254741673
ATOM        34
            1   O2x O     9.6684  -17.5855
            2   C1x C     9.6684  -18.9869
            3   C1x C    10.8820  -19.6876
            4   N1y N    12.0957  -18.9869
            5   C1y C    12.0957  -17.5855
            6   C1x C    10.8820  -16.8849
            7   C1x C    13.3094  -19.6876
            8   C1x C    14.5230  -18.9869
            9   N1y N    14.5230  -17.5855
            10  C1x C    13.3094  -16.8849
            11  C8y C    16.9503  -17.5855
            12  C8y C    15.7367  -16.8849
            13  C8y C    18.1639  -16.8849
            14  N5x N    18.1639  -15.4834
            15  C8y C    16.9503  -14.7827
            16  N5x N    15.7367  -15.4834
            17  N1b N    19.3776  -17.5855
            18  N1b N    20.5913  -16.8849
            19  C5a C    21.8050  -17.5855
            20  C1c C    23.0186  -16.8849
            21  C1b C    24.2322  -17.5855
            22  C1y C    25.4459  -16.8849
            23  C1x C    26.7164  -17.4505
            24  C1x C    27.6471  -16.4171
            25  C1x C    26.9516  -15.2125
            26  C1x C    25.5913  -15.5017
            27  O5a O    21.8050  -18.9869
            28  O1b O    20.5913  -15.4834
            29  C1b C    23.0186  -15.4834
            30  N1c N    21.8050  -14.7827
            31  C4a C    21.8050  -13.3813
            32  O4a O    20.5913  -12.6806
            33  X   F    16.9503  -18.9869
            34  C1a C    16.9503  -13.3813
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 2
            19   13  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   19  27 2
            31   29  30 1
            32   28  30 1
            33   30  31 1
            34   31  32 2
            35   20  29 1 #Up
            36   11  33 1
            37   15  34 1
///
ENTRY       D10713                      Drug
NAME        Lanopepden mesylate (USAN)
FORMULA     C22H34FN7O4. CH4SO3
EXACT_MASS  575.2537
MOL_WEIGHT  575.6539
REMARK      Chemical structure group: DG01861
EFFICACY    Antibacterial
DBLINKS     CAS: 1441390-17-5
            PubChem: 254741674
ATOM        39
            1   O2x O     7.0122  -17.5934
            2   C1x C     7.0122  -18.9953
            3   C1x C     8.2038  -19.6962
            4   N1y N     9.4655  -18.9953
            5   C1y C     9.4655  -17.5934
            6   C1x C     8.2038  -16.8925
            7   C1x C    10.6570  -19.6962
            8   C1x C    11.8486  -18.9953
            9   N1y N    11.8486  -17.5934
            10  C1x C    10.6570  -16.8925
            11  C8y C    14.3017  -17.5934
            12  C8y C    13.1102  -16.8925
            13  C8y C    15.4934  -16.8925
            14  N5x N    15.4934  -15.4907
            15  C8y C    14.3017  -14.7898
            16  N5x N    13.1102  -15.4907
            17  N1b N    16.7550  -17.5934
            18  N1b N    17.9465  -16.8925
            19  C5a C    19.1381  -17.5934
            20  C1c C    20.3998  -16.8925
            21  C1b C    21.5914  -17.5934
            22  C1y C    22.8530  -16.8925
            23  C1x C    24.1147  -17.4532
            24  C1x C    25.0258  -16.4720
            25  C1x C    24.3249  -15.2103
            26  C1x C    22.9932  -15.4907
            27  O5a O    19.1381  -18.9953
            28  O1b O    17.9465  -15.4907
            29  C1b C    20.3998  -15.4907
            30  N1c N    19.1381  -14.7898
            31  C4a C    19.1381  -13.3879
            32  O4a O    17.9465  -12.6870
            33  X   F    14.3017  -18.9953
            34  C1a C    14.3017  -13.3879
            35  S4a S    28.8809  -15.4907
            36  C1a C    27.4791  -15.4907
            37  O1d O    30.2828  -15.4907
            38  O1d O    28.8809  -16.8925
            39  O1d O    28.8809  -14.0888
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 2
            19   13  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   19  27 2
            31   29  30 1
            32   28  30 1
            33   30  31 1
            34   31  32 2
            35   20  29 1 #Up
            36   11  33 1
            37   15  34 1
            38   35  36 1
            39   35  37 1
            40   35  38 2
            41   35  39 2
///
ENTRY       D10714                      Drug
NAME        Lauric acid (NF)
FORMULA     C12H24O2
EXACT_MASS  200.1776
MOL_WEIGHT  200.3178
REMARK      Same as: C02679
EFFICACY    Pharmaceutic aid (surfactant)
DBLINKS     CAS: 143-07-7
            PubChem: 254741675
            PDB-CCD: DAO
ATOM        14
            1   C1b C    20.9865  -17.2098
            2   C1b C    19.7972  -16.5102
            3   C1b C    22.2458  -16.5102
            4   C1b C    18.6079  -17.2098
            5   C1b C    23.4351  -17.2098
            6   C1b C    17.4186  -16.5102
            7   C6a C    24.6944  -16.5102
            8   C1b C    16.1593  -17.2098
            9   O6a O    25.8837  -17.2098
            10  O6a O    24.6944  -15.1110
            11  C1b C    14.9700  -16.5102
            12  C1b C    13.7107  -17.2098
            13  C1b C    12.5214  -16.5102
            14  C1a C    11.3321  -17.2098
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       D10715                      Drug
NAME        Mipsagargin (USAN/INN)
FORMULA     C66H100N6O27
EXACT_MASS  1408.6636
MOL_WEIGHT  1409.5242
EFFICACY    Antineoplastic
COMMENT     Active form of prodrug: 12ADT-Asp [CPD:C21580]
            Treatment of PSMA-expressing cancers including hepatocellular carcinoma and prostate cancer
TARGET      ATP2A [HSA:487 488 489] [KO:K05853]
DBLINKS     CAS: 1245732-48-2
            PubChem: 254741676
ATOM        99
            1   C2y C    10.8761  -19.1559
            2   C1y C    11.8574  -20.2073
            3   C1z C    13.1893  -20.2073
            4   C1y C    14.1006  -19.0858
            5   C1y C    11.2266  -17.7539
            6   C1x C    13.7501  -17.6838
            7   C1z C    12.4883  -17.1230
            8   C1z C    13.6099  -21.5392
            9   C7x C    12.5584  -22.3804
            10  O7x O    11.3668  -21.5392
            11  O6a O    12.5584  -23.7823
            12  C1y C    10.1050  -16.9828
            13  C1y C     8.9133  -17.8240
            14  C2y C     9.3339  -19.1559
            15  C1a C     8.4927  -20.2774
            16  O7a O     7.7217  -17.1230
            17  C7a C     6.5300  -17.8240
            18  C2c C     5.3383  -17.1230
            19  C1a C     4.1467  -17.8240
            20  O6a O     6.5300  -19.2260
            21  C2b C     5.3383  -15.7211
            22  C1a C     6.5300  -15.0201
            23  C1a C    13.6099  -22.9412
            24  O1a O    14.8016  -22.2402
            25  O1a O    14.3810  -20.9083
            26  O7a O    10.1050  -15.5809
            27  C7a C     8.9133  -14.8799
            28  O6a O     7.7217  -15.5809
            29  C1b C     8.9133  -13.4779
            30  C1b C     7.7217  -12.7770
            31  C1b C     6.5300  -13.4779
            32  C1b C     5.3383  -12.7770
            33  C1b C     4.1467  -13.4779
            34  C1b C     2.9550  -12.7770
            35  C1a C     1.7633  -13.4779
            36  O7a O    12.4883  -15.7211
            37  C7a C    12.4883  -14.3191
            38  C1a C    13.6800  -13.6181
            39  O6a O    11.2967  -13.6181
            40  C1a C    13.6800  -16.4221
            41  O7a O    15.2923  -19.7868
            42  C7a C    16.4839  -19.0858
            43  C1b C    17.6756  -19.7868
            44  O6a O    16.4839  -17.6838
            45  C1b C    18.8672  -19.0858
            46  C1b C    20.0589  -19.7868
            47  C1b C    21.2506  -19.0858
            48  C1b C    21.2506  -17.6838
            49  C1b C    19.9888  -17.0529
            50  C1b C    19.9888  -15.6510
            51  C1b C    18.7972  -14.9500
            52  C1b C    18.7972  -13.5480
            53  C1b C    17.5801  -12.8520
            54  C1b C    17.5743  -11.4454
            55  N1b N    18.8088  -10.7257
            56  C5a C    20.0250  -11.4209
            57  C1b C    21.2502  -10.7060
            58  O5a O    20.0307  -12.8468
            59  C1c C    22.4647  -11.3750
            60  C5a C    23.6789  -10.6740
            61  N1b N    24.8930  -11.3750
            62  C1c C    26.1071  -10.6740
            63  C1b C    27.3213  -11.3750
            64  C1b C    28.5354  -10.6740
            65  C5a C    29.7495  -11.3750
            66  N1b N    30.9637  -10.6740
            67  C1c C    32.1778  -11.3750
            68  C1b C    33.3920  -10.6740
            69  C1b C    34.6061  -11.3750
            70  C5a C    35.8202  -10.6740
            71  N1b N    37.0344  -11.3750
            72  C1c C    38.2485  -10.6740
            73  C1b C    39.4626  -11.3750
            74  C1b C    40.6767  -10.6740
            75  C5a C    41.8908  -11.3750
            76  N1b N    43.1049  -10.6740
            77  C1c C    44.3191  -11.3750
            78  C1b C    45.5332  -10.6740
            79  C1b C    46.7473  -11.3750
            80  N1a N    22.4087  -12.7765
            81  O5a O    23.6789   -9.2723
            82  C6a C    26.1071   -9.2722
            83  O6a O    24.8782   -8.5626
            84  O6a O    27.3065   -8.5797
            85  O5a O    29.7495  -12.7769
            86  C6a C    32.1778  -12.7770
            87  O6a O    33.3980  -13.4814
            88  O6a O    30.9697  -13.4744
            89  O5a O    35.8202   -9.2721
            90  C6a C    38.2485   -9.2725
            91  O6a O    37.0088   -8.5564
            92  O6a O    39.4369   -8.5861
            93  O5a O    41.8908  -12.7766
            94  C6a C    44.3191  -12.7770
            95  O6a O    43.1002  -13.4806
            96  O6a O    45.5285  -13.4752
            97  C6a C    47.9756  -10.6658
            98  O6a O    49.1799  -11.3612
            99  O6a O    47.9755   -9.2722
BOND        101
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     1   2 1
            6     6   7 1
            7     3   8 1
            8     8   9 1
            9     9  10 1
            10    5   7 1
            11    2  10 1
            12    9  11 2
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16    1  14 2
            17   14  15 1
            18   13  16 1 #Down
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   17  20 2
            23   18  21 2
            24   21  22 1
            25    8  23 1 #Up
            26    8  24 1 #Down
            27    3  25 1 #Up
            28   12  26 1 #Up
            29   26  27 1
            30   27  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38    7  36 1 #Up
            39   36  37 1
            40   37  38 1
            41   37  39 2
            42    7  40 1 #Down
            43    4  41 1 #Down
            44   41  42 1
            45   42  43 1
            46   42  44 2
            47   43  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   56  58 2
            61   57  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   67  68 1
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   72  73 1
            76   73  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   59  80 1 #Up
            83   60  81 2
            84   62  82 1 #Down
            85   82  83 1
            86   82  84 2
            87   65  85 2
            88   67  86 1 #Up
            89   86  87 2
            90   86  88 1
            91   70  89 2
            92   72  90 1 #Down
            93   90  91 1
            94   90  92 2
            95   75  93 2
            96   77  94 1 #Up
            97   94  95 1
            98   94  96 2
            99   79  97 1
            100  97  98 1
            101  97  99 2
///
ENTRY       D10716                      Drug
NAME        Motolimod (USAN/INN)
FORMULA     C28H34N4O2
EXACT_MASS  458.2682
MOL_WEIGHT  458.5952
EFFICACY    Antineoplastic, Toll-like receptor agonist
TARGET      TLR8 (CD288) [HSA:51311] [KO:K10170]
DBLINKS     CAS: 926927-61-9
            PubChem: 254741677
ATOM        34
            1   C1x C     4.1300  -13.5800
            2   C1x C     4.5500  -14.9100
            3   C1x C     5.9500  -14.9100
            4   N1y N     6.3700  -13.5800
            5   C1x C     5.2500  -12.7400
            6   C5a C     7.5600  -12.8800
            7   C8y C     8.8200  -13.5800
            8   C8x C     8.8200  -14.9800
            9   C8x C    10.0100  -15.6800
            10  C8y C    11.2000  -14.9800
            11  C8x C    11.2000  -13.5800
            12  C8x C    10.0100  -12.8800
            13  C8y C    12.4600  -15.6800
            14  C8x C    12.4600  -17.0800
            15  C8y C    13.6500  -17.7800
            16  C8y C    14.8400  -17.0800
            17  C8x C    14.8400  -15.6800
            18  C8x C    13.6500  -14.9800
            19  C2x C    16.1700  -17.6400
            20  C2y C    16.5900  -18.9700
            21  N2x N    13.4400  -19.1800
            22  C1x C    15.7500  -20.0900
            23  C2y C    14.3500  -20.2300
            24  N1a N    13.9877  -21.5823
            25  C5a C    17.9569  -19.2724
            26  N1c N    18.9023  -18.2398
            27  C1b C    18.4823  -16.9098
            28  C1b C    20.2693  -18.5422
            29  C1b C    21.2146  -17.5096
            30  C1b C    19.4277  -15.8772
            31  C1a C    22.5816  -17.8120
            32  C1a C    19.0653  -14.5249
            33  O5a O    18.4593  -20.6247
            34  O5a O     7.5600  -11.4800
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   19  20 2
            22   15  21 1
            23   20  22 1
            24   16  19 1
            25   21  23 2
            26   22  23 1
            27   23  24 1
            28   20  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1
            32   28  29 1
            33   27  30 1
            34   29  31 1
            35   30  32 1
            36   25  33 2
            37    6  34 2
///
ENTRY       D10717                      Drug
NAME        Napabucasin (JAN/USAN/INN)
FORMULA     C14H8O4
EXACT_MASS  240.0423
MOL_WEIGHT  240.2109
EFFICACY    Antineoplastic, Signal transducer and activator of transcription 3 (STAT3) inhibitor
TARGET      STAT3 [HSA:6774] [KO:K04692]
DBLINKS     CAS: 83280-65-3
            PubChem: 254741678
ATOM        18
            1   C8y C    23.4500  -16.7300
            2   C5x C    20.0900  -18.1300
            3   C5x C    20.0900  -15.3300
            4   C8y C    18.9000  -17.4300
            5   O5x O    20.0900  -19.5300
            6   C8y C    18.9000  -16.0300
            7   O5x O    20.0900  -13.9300
            8   C8x C    17.7100  -18.1300
            9   C8x C    17.7100  -15.3300
            10  C8x C    16.4500  -17.4300
            11  C8x C    16.4500  -16.0300
            12  C8y C    21.2800  -16.0300
            13  C8y C    21.2800  -17.4300
            14  C8x C    22.6800  -17.8500
            15  O2x O    22.6100  -15.6100
            16  C5a C    24.8500  -16.7300
            17  C1a C    25.5500  -17.9200
            18  O5a O    25.5500  -15.5176
BOND        20
            1    13   2 1
            2    12   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 2
            11    4   6 2
            12   10  11 1
            13   12  13 2
            14   13  14 1
            15   14   1 2
            16    1  15 1
            17   15  12 1
            18    1  16 1
            19   16  17 1
            20   16  18 2
///
ENTRY       D10718                      Drug
NAME        Omipalisib (USAN/INN)
FORMULA     C25H17F2N5O3S
EXACT_MASS  505.102
MOL_WEIGHT  505.496
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1086062-66-9
            PubChem: 254741679
            ChEBI: 95093
            PDB-CCD: ZIG
ATOM        36
            1   C8x C    18.6026  -13.3570
            2   C8x C    18.6026  -14.7555
            3   C8y C    19.8137  -15.4548
            4   C8x C    21.0250  -14.7555
            5   C8y C    21.0250  -13.3570
            6   C8y C    19.8137  -12.6577
            7   C8y C    22.2361  -12.6577
            8   C8x C    22.2361  -11.2592
            9   C8x C    21.0250  -10.5599
            10  N5x N    19.8137  -11.2592
            11  C8y C    23.4472  -13.3570
            12  C8y C    19.8137  -16.8533
            13  C8x C    23.4472  -14.7554
            14  N5x N    24.6585  -15.4547
            15  N5x N    25.8696  -14.7554
            16  C8x C    25.8696  -13.3570
            17  C8x C    24.6585  -12.6577
            18  C8x C    18.5859  -17.5624
            19  C8y C    18.5860  -18.9609
            20  C8y C    19.7973  -19.6601
            21  N5x N    21.0252  -18.9510
            22  C8x C    21.0250  -17.5525
            23  O2a O    19.7973  -21.0586
            24  C1a C    18.5861  -21.7579
            25  S4a S    16.1637  -18.9612
            26  N1b N    17.3750  -19.6604
            27  C8y C    14.9525  -18.2620
            28  O3c O    16.8630  -17.7501
            29  O3c O    15.4645  -20.1724
            30  C8x C    14.9524  -16.8534
            31  C8x C    13.7413  -16.1543
            32  C8y C    12.5301  -16.8535
            33  C8x C    12.5302  -18.2622
            34  C8y C    13.7415  -18.9613
            35  X   F    11.3190  -16.1543
            36  X   F    13.7415  -20.3599
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13    3  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   11  17 2
            20   12  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   12  22 2
            26   20  23 1
            27   23  24 1
            28   25  26 1
            29   19  26 1
            30   25  27 1
            31   25  28 2
            32   25  29 2
            33   27  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   27  34 1
            39   32  35 1
            40   34  36 1
///
ENTRY       D10719                      Drug
NAME        Onalespib (USAN/INN)
FORMULA     C24H31N3O3
EXACT_MASS  409.2365
MOL_WEIGHT  409.5212
REMARK      Chemical structure group: DG03099
EFFICACY    Antineoplastic, Hsp 90 inhibitor
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 912999-49-6
            PubChem: 254741680
            ChEBI: 140592
            PDB-CCD: XJX
ATOM        30
            1   C8y C    17.3382  -21.4722
            2   C8y C    17.3382  -22.8758
            3   C8x C    18.5313  -23.5776
            4   C8y C    19.7945  -22.8758
            5   C8y C    19.7945  -21.4722
            6   C8x C    18.5313  -20.7704
            7   C1c C    16.1452  -20.7704
            8   C1a C    16.1452  -19.3668
            9   C1a C    14.8819  -21.4722
            10  O1a O    16.1452  -23.5776
            11  O1a O    20.9876  -23.5776
            12  C5a C    21.0070  -20.7722
            13  O5a O    21.0070  -19.3722
            14  N1y N    22.2194  -21.4722
            15  C1x C    22.3675  -22.8787
            16  C8y C    23.7510  -23.1724
            17  C8y C    24.4579  -21.9475
            18  C1x C    23.5113  -20.8966
            19  C8x C    24.4513  -24.3847
            20  C8x C    25.8513  -24.3844
            21  C8y C    26.5582  -23.1594
            22  C8x C    25.8579  -21.9471
            23  C1b C    27.9582  -23.1594
            24  N1y N    28.6582  -24.3718
            25  C1x C    27.9565  -25.5874
            26  C1x C    28.6566  -26.7998
            27  N1y N    30.0566  -26.7997
            28  C1x C    30.7583  -25.5842
            29  C1x C    30.0582  -24.3718
            30  C1a C    30.7567  -28.0121
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    2  10 1
            11    4  11 1
            12    5  12 1
            13   12  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   27  30 1
///
ENTRY       D10720                      Drug
NAME        Orilotimod potassium (USAN)
FORMULA     C16H18N3O5. K
EXACT_MASS  371.0884
MOL_WEIGHT  371.4295
REMARK      Chemical structure group: DG01844
EFFICACY    Antipsoriatic
COMMENT     Treatment of moderate to severe plaque psoriasis
DBLINKS     CAS: 960155-19-5
            PubChem: 254741681
ATOM        25
            1   C8y C    12.1194  -16.0406
            2   N4x N    12.5397  -17.3714
            3   C8x C    13.9405  -17.3714
            4   C8y C    14.3608  -16.0406
            5   C8y C    13.2401  -15.2001
            6   C8x C    13.1700  -13.7992
            7   C8x C    11.8392  -13.2389
            8   C8x C    10.7185  -14.0094
            9   C8x C    10.8586  -15.4102
            10  C1b C    15.5515  -15.3402
            11  C1c C    16.8123  -16.0406
            12  N1b N    18.0030  -15.3402
            13  C5a C    19.1938  -16.0406
            14  C1b C    20.4546  -15.3402
            15  C1b C    21.6453  -16.0406
            16  C1c C    22.8360  -15.3402
            17  C6a C    24.0968  -16.0406
            18  O6a O    25.2876  -15.3402 #-
            19  N1a N    22.8360  -13.9393
            20  O5a O    19.1938  -17.4415
            21  O6a O    24.0968  -17.4415
            22  C6a C    16.8123  -17.4415
            23  O6a O    18.0030  -18.1419
            24  O6a O    15.6216  -18.1419
            25  Z   K    26.5484  -15.2701 #+
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 1 #Up
            21   13  20 2
            22   17  21 2
            23   22  23 1
            24   22  24 2
            25   11  22 1 #Up
///
ENTRY       D10721                      Drug
NAME        Peficitinib hydrobromide (JAN/USAN);
            Smyraf (TN)
FORMULA     C18H22N4O2. HBr
EXACT_MASS  406.1004
MOL_WEIGHT  407.3048
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AA49
            Chemical structure group: DG01853
            Product (DG01853): D10721<JP>
EFFICACY    Antirheumatic, Immunosuppressant, Janus kinase (JAK) inhibitor
COMMENT     Prevention of rejection in solid organ transplantation, Treatment of psoriasis, Treatment of rheumatoid arthritis
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
INTERACTION  
DBLINKS     CAS: 1353219-05-2
            PubChem: 254741682
ATOM        25
            1   C1y C    21.3500  -17.5700
            2   C8x C    19.4600  -13.3700
            3   C8y C    19.4600  -14.6300
            4   C8y C    20.5100  -15.2600
            5   C8y C    21.5600  -14.6300
            6   C8y C    21.5600  -13.3700
            7   N5x N    20.5100  -12.7400
            8   C8x C    22.7500  -14.9800
            9   C8x C    23.4500  -14.0000
            10  N4x N    22.7500  -13.0200
            11  C5a C    18.3400  -15.2600
            12  N1a N    17.2900  -14.6300
            13  O5a O    18.3400  -16.4500
            14  N1b N    20.5100  -16.4500
            15  C1y C    22.8900  -16.8700
            16  C1y C    21.2800  -18.4800
            17  C1x C    20.3700  -20.1600
            18  C1x C    24.4300  -17.2900
            19  C1z C    22.5400  -19.6000
            20  C1y C    24.7800  -18.9000
            21  C1x C    24.0800  -20.1600
            22  C1x C    22.3300  -18.2000
            23  C1x C    23.0300  -19.1800
            24  O1a O    22.8200  -20.7900
            25  X   Br   26.4600  -15.7500
BOND        28
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10    6  10 1
            11    3  11 1
            12   11  12 1
            13   11  13 2
            14    4  14 1
            15    1  14 1
            16    1  15 1
            17    1  16 1
            18   16  17 1
            19   15  18 1
            20   17  19 1
            21   18  20 1
            22   20  21 1
            23   19  21 1
            24   15  22 1
            25   19  22 1
            26   20  23 1
            27   16  23 1
            28   19  24 1
///
ENTRY       D10722                      Drug
NAME        Pretomanid (USAN/INN);
            Pretomanid (TN)
FORMULA     C14H12F3N3O5
EXACT_MASS  359.0729
MOL_WEIGHT  359.2574
CLASS       Antibacterial
             DG01966  Antitubercular
REMARK      ATC code: J04AK08
            Product: D10722<US>
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Multidrug-resistant tuberculosis [DS:H01472]
COMMENT     Treatment of tuberculosis
INTERACTION  
DBLINKS     CAS: 187235-37-6
            PubChem: 254741683
ATOM        25
            1   N2b N     7.2800  -16.4500 #+
            2   O3a O     7.2800  -17.8500
            3   O3a O     6.0676  -15.7500 #-
            4   C8y C     8.3399  -15.7401
            5   C8x C     9.6483  -16.2211
            6   N4y N    10.5102  -15.1254
            7   C8y C     9.7345  -13.9672
            8   N5x N     8.3932  -14.3470
            9   C1x C    11.9071  -15.0324
            10  C1y C    12.5250  -13.7761
            11  C1x C    11.7492  -12.6178
            12  O2x O    10.3523  -12.7109
            13  O2a O    13.9250  -13.7761
            14  C1b C    14.6250  -14.9885
            15  C8y C    16.0250  -14.9885
            16  C8x C    16.7225  -16.1967
            17  C8x C    18.1225  -16.1967
            18  C8y C    18.8225  -14.9842
            19  C8x C    18.1249  -13.7760
            20  C8x C    16.7249  -13.7761
            21  O2a O    20.2225  -14.9842
            22  C1d C    20.9225  -16.1967
            23  X   F    21.6225  -17.4091
            24  X   F    22.1350  -15.4967
            25  X   F    19.7101  -16.8967
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     4   8 1
            9     6   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       D10723                      Drug
NAME        Rabacfosadine (USAN/INN)
FORMULA     C21H35N8O6P
EXACT_MASS  526.2417
MOL_WEIGHT  526.5264
REMARK      Chemical structure group: DG01862
EFFICACY    Antineoplastic (veterinary)
DBLINKS     CAS: 859209-74-8
            PubChem: 254741684
ATOM        36
            1   C1b C    21.5782  -17.5403
            2   C1b C    20.3910  -18.2387
            3   O2a O    19.2038  -17.5403
            4   C1b C    17.9468  -18.2387
            5   P1a P    16.7594  -17.5403
            6   O3b O    17.4579  -16.3530
            7   N1b N    15.9913  -18.7276
            8   C1c C    15.9913  -20.1243
            9   C7a C    14.8041  -20.8227
            10  O7a O    13.5470  -20.1243
            11  O6a O    14.8041  -22.2194
            12  C1b C    12.3598  -20.8227
            13  C1a C    11.1725  -20.1243
            14  N1b N    15.5722  -16.8419
            15  C1c C    15.5722  -15.3055
            16  C7a C    14.3850  -14.6072
            17  O7a O    13.1280  -15.3055
            18  C1b C    11.9407  -14.6072
            19  C1a C    10.7534  -15.3055
            20  O6a O    14.3850  -13.2103
            21  N4y N    21.5782  -16.1435
            22  C8y C    22.9052  -14.3278
            23  C8y C    22.9052  -15.7245
            24  N5x N    24.0924  -16.4229
            25  C8y C    25.3495  -15.7245
            26  N5x N    25.3495  -14.3278
            27  C8y C    24.0924  -13.6294
            28  N5x N    21.5782  -13.9088
            29  C8x C    20.7402  -15.0262
            30  N1b N    24.0924  -12.2327
            31  C1y C    22.9052  -11.5342
            32  C1x C    22.2068  -10.2074
            33  C1x C    21.5085  -11.5342
            34  N1a N    26.5367  -16.4229
            35  C1a C    17.2033  -20.8240
            36  C1a C    16.7846  -14.6055
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13    5  14 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   16  20 2
            19   14  15 1
            20    1  21 1
            21   22  23 1
            22   23  24 2
            23   24  25 1
            24   25  26 2
            25   26  27 1
            26   22  27 2
            27   22  28 1
            28   28  29 2
            29   29  21 1
            30   27  30 1
            31   30  31 1
            32   31  32 1
            33   31  33 1
            34   32  33 1
            35   25  34 1
            36   21  23 1
            37    8  35 1 #Up
            38   15  36 1 #Down
///
ENTRY       D10724                      Drug
NAME        Rabacfosadine succinate (USAN)
FORMULA     C21H35N8O6P. C4H6O4
EXACT_MASS  644.2683
MOL_WEIGHT  644.6144
REMARK      Chemical structure group: DG01862
EFFICACY    Antineoplastic (veterinary)
DBLINKS     CAS: 1431856-99-3
            PubChem: 254741685
ATOM        44
            1   O6a O    22.2730  -19.9368
            2   C6a C    23.5271  -20.6335
            3   C1b C    24.7116  -19.9368
            4   C1b C    25.8959  -20.6335
            5   C6a C    27.1500  -19.9368
            6   O6a O    28.3344  -20.6335
            7   O6a O    23.5271  -22.0269
            8   O6a O    27.1500  -18.5433
            9   C1b C    19.7256  -17.4865
            10  C1b C    18.5364  -18.1860
            11  O2a O    17.3473  -17.4865
            12  C1b C    16.0883  -18.1860
            13  P1a P    14.9692  -17.4865
            14  O3b O    15.6686  -16.2974
            15  N1b N    14.1997  -18.6755
            16  C1c C    14.1997  -20.0745
            17  C7a C    13.0106  -20.7739
            18  O7a O    11.7516  -20.0745
            19  O6a O    13.0106  -22.1729
            20  C1b C    10.5625  -20.7739
            21  C1a C     9.3734  -20.0745
            22  N1b N    13.7801  -16.7870
            23  C1c C    13.7801  -15.2482
            24  C7a C    12.5910  -14.5487
            25  O7a O    11.3320  -15.2482
            26  C1b C    10.1428  -14.5487
            27  C1a C     8.9537  -15.2482
            28  O6a O    12.5910  -13.1498
            29  N4y N    19.7256  -16.0875
            30  C8y C    21.0545  -14.2689
            31  C8y C    21.0545  -15.6679
            32  N5x N    22.2436  -16.3673
            33  C8y C    23.5027  -15.6679
            34  N5x N    23.5027  -14.2689
            35  C8y C    22.2436  -13.5694
            36  N5x N    19.7256  -13.8493
            37  C8x C    18.8861  -14.9684
            38  N1b N    22.2436  -12.1705
            39  C1y C    21.0545  -11.4710
            40  C1x C    20.3551  -10.1420
            41  C1x C    19.6556  -11.4710
            42  N1a N    24.6918  -16.3673
            43  C1a C    15.4118  -20.7742
            44  C1a C    14.9925  -14.5482
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 2
            13   13  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   17  19 2
            18   18  20 1
            19   20  21 1
            20   13  22 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   24  28 2
            26   22  23 1
            27    9  29 1
            28   30  31 1
            29   31  32 2
            30   32  33 1
            31   33  34 2
            32   34  35 1
            33   30  35 2
            34   30  36 1
            35   36  37 2
            36   37  29 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 1
            41   40  41 1
            42   33  42 1
            43   29  31 1
            44   16  43 1 #Up
            45   23  44 1 #Down
///
ENTRY       D10725                      Drug
NAME        Ralinepag (USAN/INN)
FORMULA     C23H26ClNO5
EXACT_MASS  431.15
MOL_WEIGHT  431.9092
EFFICACY    Antihypertensive, Prostaglandin I2 receptor agonist
COMMENT     non-prostanoid prostacyclin (IP) receptor agonist
            Treatment of pulmonary arterial hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
DBLINKS     CAS: 1187856-49-0
            PubChem: 254741686
ATOM        30
            1   C1y C    14.0170  -16.9400
            2   C1x C    15.2166  -17.6327
            3   C1x C    16.4291  -16.9328
            4   C1y C    16.4292  -15.5328
            5   C1x C    15.2296  -14.8401
            6   C1x C    14.0171  -15.5400
            7   C8x C     5.5300  -17.6400
            8   C8y C     5.5300  -19.0400
            9   C8x C     6.7424  -19.7400
            10  C8x C     7.9549  -19.0400
            11  C8y C     7.9549  -17.6400
            12  C8x C     6.7424  -16.9400
            13  X   Cl    4.3176  -19.7400
            14  N1c N     9.1673  -16.9400
            15  C8y C     9.1673  -15.5400
            16  C7a C    10.3797  -17.6400
            17  C8x C    10.3818  -14.8388
            18  C8x C    10.3818  -13.4388
            19  C8x C     9.1693  -12.7388
            20  C8x C     7.9549  -13.4400
            21  C8x C     7.9549  -14.8400
            22  O7a O    11.5922  -16.9400
            23  O6a O    10.3797  -19.0400
            24  C1b C    12.8046  -17.6400
            25  C1b C    17.6416  -14.8328
            26  O2a O    18.8541  -15.5328
            27  C1b C    20.0665  -14.8328
            28  C6a C    21.2789  -15.5328
            29  O6a O    22.4914  -14.8328
            30  O6a O    21.2789  -16.9328
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    8  13 1
            14   11  14 1
            15   14  15 1
            16   14  16 1
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   16  22 1
            24   16  23 2
            25   22  24 1
            26    1  24 1 #Down
            27    4  25 1 #Up
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
///
ENTRY       D10726                      Drug
NAME        Relebactam (USAN);
            Relebactam hydrate (JAN)
  ABBR      REL
FORMULA     C12H20N4O6S. H2O
EXACT_MASS  366.1209
MOL_WEIGHT  366.3907
CLASS       Antibacterial
             DG01479  beta-Lactamase inhibitor
REMARK      Product (mixture): D11621<JP/US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      beta-lactamases
DBLINKS     CAS: 1174020-13-3
            PubChem: 254741687
ATOM        24
            1   N1y N    29.7500  -27.5100
            2   C1x C    31.1500  -25.9700
            3   N1y N    30.6600  -28.4900
            4   C1y C    31.5000  -27.3000
            5   C5x C    29.3300  -28.7700
            6   C1x C    32.4100  -27.5800
            7   C1y C    31.7100  -28.4900
            8   C1x C    33.4600  -29.6100
            9   O5x O    28.2100  -29.6100
            10  C5a C    31.2200  -30.1000
            11  O5a O    29.8900  -30.4500
            12  N1b N    32.2000  -31.0800
            13  O2a O    28.9100  -26.3900
            14  S4a S    28.9100  -24.9900
            15  O1d O    27.5100  -24.9900
            16  O1d O    30.3100  -24.9900
            17  O1d O    28.9100  -23.5900
            18  C1y C    33.7623  -31.0677
            19  C1x C    34.4714  -32.2738
            20  C1x C    35.8713  -32.2627
            21  N1x N    36.5618  -31.0448
            22  C1x C    35.8527  -29.8387
            23  C1x C    34.4527  -29.8497
            24  O0  O    35.7700  -25.9700
BOND        25
            1     2   3 1
            2     2   4 1
            3     1   4 1
            4     1   5 1
            5     5   3 1
            6     4   6 1
            7     3   7 1
            8     7   8 1
            9     6   8 1
            10    5   9 2
            11    7  10 1 #Up
            12   10  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   14  16 2
            18   14  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
///
ENTRY       D10727                      Drug
NAME        Sodium zirconium cyclosilicate (USAN);
            Sodium zirconium cyclosilicate hydrate (JAN);
            Lokelma (TN)
FORMULA     ZrH4O6. 3H4SiO4. 2H2O. 2Na
EXACT_MASS  559.8698
MOL_WEIGHT  561.6068
REMARK      Therapeutic category: 2190
            ATC code: V03AE10
            Product: D10727<JP/US>
EFFICACY    Antihyperkalemic, Potassium lowering agent
COMMENT     selective cation exchanger
            Treatment of hyperkalemia
INTERACTION  
DBLINKS     CAS: 242800-27-7
            PubChem: 254741688
ATOM        26
            1   Z   Si   15.2121  -14.7857
            2   O1a O    15.2121  -13.4041
            3   O1a O    15.2121  -16.1673
            4   O1a O    16.5937  -14.7857
            5   O1a O    13.8306  -14.7857
            6   Z   Zr   22.8109  -14.5785
            7   O1a O    23.5016  -13.3820
            8   O1a O    22.1201  -13.3820 #-
            9   O1a O    21.4293  -14.5785
            10  O1a O    24.1924  -14.5785
            11  O1a O    21.9721  -15.9007
            12  O1a O    23.5016  -15.7749 #-
            13  O0  O    23.7770  -18.7306
            14  Z   Na   21.6300  -11.8300 #+
            15  Z   Na   24.5700  -16.5900 #+
            16  Z   Si   15.2121  -14.7857
            17  O1a O    15.2121  -13.4041
            18  O1a O    15.2121  -16.1673
            19  O1a O    16.5937  -14.7857
            20  O1a O    13.8306  -14.7857
            21  Z   Si   15.2121  -14.7857
            22  O1a O    15.2121  -13.4041
            23  O1a O    15.2121  -16.1673
            24  O1a O    16.5937  -14.7857
            25  O1a O    13.8306  -14.7857
            26  O0  O    23.7770  -18.7306
BOND        18
            1     6   7 1
            2     6   8 1
            3     6   9 1
            4     6  10 1
            5     6  11 1
            6     6  12 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1
            11   16  17 1
            12   16  18 1
            13   16  19 1
            14   16  20 1
            15   21  22 1
            16   21  23 1
            17   21  24 1
            18   21  25 1
BRACKET     1    12.6700  -16.5900   12.6700  -12.6700
            1    17.7800  -12.6700   17.7800  -16.5900
            1  3
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1   16  17  18  19  20  21  22  23  24  25
            2    22.1200  -19.6700   22.1200  -18.0600
            2    24.2900  -18.0600   24.2900  -19.6700
            2  2
  ORIGINAL  2   13
  REPEAT    2   26
///
ENTRY       D10728                      Drug
NAME        Solcitinib (USAN/INN)
FORMULA     C22H23N5O2
EXACT_MASS  389.1852
MOL_WEIGHT  389.4503
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
EFFICACY    Anti-inflammatory, Janus kinase (JAK) inhibitor
COMMENT     Treatment of immunologic disorders
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1206163-45-2
            PubChem: 254741689
ATOM        29
            1   C8x C    13.7900  -11.2700
            2   C8x C    13.7900  -12.6700
            3   C8y C    15.0500  -13.3700
            4   N4y N    16.2400  -12.6700
            5   C8y C    16.2400  -11.2700
            6   C8x C    15.0500  -10.5700
            7   N5x N    17.5700  -13.0900
            8   C8y C    18.4100  -11.9700
            9   N5x N    17.5700  -10.7800
            10  C8y C    15.0500  -14.7700
            11  C8x C    13.8600  -15.4700
            12  C8x C    13.8600  -16.8700
            13  C8y C    15.0500  -17.5700
            14  C8x C    16.2400  -16.8700
            15  C8x C    16.2400  -15.4700
            16  C5a C    15.0500  -18.9700
            17  N1y N    16.2400  -19.6700
            18  O5a O    13.8600  -19.6700
            19  C1x C    16.6600  -21.0000
            20  C1z C    17.9900  -20.6500
            21  C1x C    17.6400  -19.3200
            22  C1a C    19.3900  -20.6500
            23  C1a C    18.6900  -21.8400
            24  N1b N    19.8100  -11.9700
            25  C5a C    20.5100  -13.2300
            26  C1y C    21.9100  -13.2300
            27  O5a O    19.7400  -14.4200
            28  C1x C    23.1700  -13.9300
            29  C1x C    23.1700  -12.5300
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    3  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   20  22 1
            26   20  23 1
            27    8  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   28  29 1
            33   26  29 1
///
ENTRY       D10729                      Drug
NAME        Sonidegib phosphate (USAN);
            Sonidegib diphosphate;
            Odomzo (TN)
FORMULA     C26H26F3N3O3. 2H3PO4
EXACT_MASS  681.1464
MOL_WEIGHT  681.4885
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01XJ02
            Chemical structure group: DG01854
            Product (DG01854): D10729<US>
EFFICACY    Antineoplastic, Smoothened receptor antagonist
  DISEASE   Basal cell carcinoma [DS:H00039]
TARGET      SMO [HSA:6608] [KO:K06226]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1218778-77-8
            PubChem: 254741690
            ChEBI: 90864
ATOM        45
            1   O2x O    11.9000  -14.7000
            2   C1y C    11.9000  -16.1000
            3   C1x C    13.1600  -16.8000
            4   N1y N    14.3500  -16.1000
            5   C1x C    14.3500  -14.7000
            6   C1y C    13.1600  -13.9300
            7   C1a C    13.1600  -12.5300
            8   C1a C    10.7100  -16.8000
            9   C8y C    15.6100  -16.8000
            10  N5x N    15.6100  -18.2000
            11  C8x C    16.8000  -18.9000
            12  C8y C    17.9900  -18.2000
            13  C8x C    17.9900  -16.8000
            14  C8x C    16.8000  -16.1000
            15  N1b N    19.2500  -18.9000
            16  C5a C    20.4400  -18.2000
            17  C8y C    21.6300  -18.9000
            18  O5a O    20.4400  -16.8000
            19  C8x C    21.6300  -20.3000
            20  C8x C    22.8200  -21.0000
            21  C8x C    24.0800  -20.3000
            22  C8y C    24.0800  -18.9000
            23  C8y C    22.8200  -18.2000
            24  C1a C    22.8200  -16.8000
            25  C8y C    25.2700  -18.2000
            26  C8x C    26.4600  -18.8300
            27  C8x C    27.6500  -18.1300
            28  C8y C    27.6500  -16.7300
            29  C8x C    26.4600  -16.1000
            30  C8x C    25.2700  -16.8000
            31  O2a O    28.9100  -16.0300
            32  C1d C    30.1000  -16.7300
            33  X   F    31.2900  -16.1000
            34  X   F    30.1000  -18.2000
            35  X   F    31.2900  -17.4300
            36  P1b P    36.1900  -19.2500
            37  O1c O    36.1900  -17.8500
            38  O1c O    37.5900  -19.2500
            39  O1c O    34.7900  -19.2500
            40  O1c O    36.1900  -20.6500
            41  P1b P    36.1900  -19.2500
            42  O1c O    36.1900  -17.8500
            43  O1c O    37.5900  -19.2500
            44  O1c O    34.7900  -19.2500
            45  O1c O    36.1900  -20.6500
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     2   8 1 #Down
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   36  37 2
            40   36  38 1
            41   36  39 1
            42   36  40 1
            43   41  42 2
            44   41  43 1
            45   41  44 1
            46   41  45 1
BRACKET     1    33.6000  -21.2800   33.6000  -17.0800
            1    38.7800  -17.0800   38.7800  -21.2800
            1  2
  ORIGINAL  1   36  37  38  39  40
  REPEAT    1   41  42  43  44  45
///
ENTRY       D10730                      Drug
NAME        Spebrutinib (USAN/INN)
FORMULA     C22H22FN5O3
EXACT_MASS  423.1707
MOL_WEIGHT  423.4402
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
REMARK      Chemical structure group: DG01863
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of hematological malignancies and autoimmune diseases
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1202757-89-8
            PubChem: 254741691
ATOM        31
            1   C8x C    14.8630  -18.0192
            2   C8y C    14.8630  -19.4214
            3   C8x C    16.0774  -20.1225
            4   C8x C    17.2918  -19.4214
            5   C8y C    17.2918  -18.0192
            6   C8x C    16.0774  -17.3181
            7   C1b C    12.4343  -19.4214
            8   O2a O    13.6487  -20.1225
            9   O2a O    10.0056  -19.4214
            10  C1b C    11.2199  -20.1225
            11  C1a C     8.7912  -20.1225
            12  N1b N    18.5062  -17.3181
            13  C8y C    18.5062  -15.9158
            14  N5x N    17.2918  -15.2147
            15  N5x N    19.7205  -15.2147
            16  C8y C    19.7205  -13.8125
            17  C8y C    18.5062  -13.1114
            18  C8x C    17.2918  -13.8125
            19  C8x C    22.1493  -15.2147
            20  C8y C    22.1493  -13.8125
            21  N1b N    20.9349  -13.1114
            22  C8x C    23.3636  -15.9158
            23  C8x C    24.5780  -15.2147
            24  C8y C    24.5780  -13.8125
            25  C8x C    23.3636  -13.1114
            26  O5a O    27.0068  -15.2147
            27  C5a C    27.0068  -13.8125
            28  N1b N    25.7924  -13.1114
            29  C2a C    29.4355  -13.8125
            30  C2b C    28.2212  -13.1114
            31  X   F    18.5062  -11.7091
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     2   8 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   14  18 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   26  27 2
            29   27  28 1
            30   24  28 1
            31   29  30 2
            32   27  30 1
            33   17  31 1
///
ENTRY       D10731                      Drug
NAME        Spebrutinib besylate (USAN)
FORMULA     C22H22FN5O3. C6H6O3S
EXACT_MASS  581.1744
MOL_WEIGHT  581.6152
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
REMARK      Chemical structure group: DG01863
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of hematological malignancies and autoimmune diseases
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1360053-81-1
            PubChem: 254741692
ATOM        41
            1   C8x C    14.4900  -18.5500
            2   C8y C    14.4900  -19.9500
            3   C8x C    15.7500  -20.6500
            4   C8x C    16.9400  -19.9500
            5   C8y C    16.9400  -18.5500
            6   C8x C    15.7500  -17.8500
            7   C1b C    12.1100  -19.9500
            8   O2a O    13.3000  -20.6500
            9   O2a O     9.6600  -19.9500
            10  C1b C    10.8500  -20.6500
            11  C1a C     8.4700  -20.6500
            12  N1b N    18.1300  -17.8500
            13  C8y C    18.1300  -16.4500
            14  N5x N    16.9400  -15.7500
            15  N5x N    19.3900  -15.7500
            16  C8y C    19.3900  -14.3500
            17  C8y C    18.1300  -13.6500
            18  C8x C    16.9400  -14.3500
            19  C8x C    21.7700  -15.7500
            20  C8y C    21.7700  -14.3500
            21  N1b N    20.5800  -13.6500
            22  C8x C    23.0300  -16.4500
            23  C8x C    24.2200  -15.7500
            24  C8y C    24.2200  -14.3500
            25  C8x C    23.0300  -13.6500
            26  O5a O    26.6700  -15.7500
            27  C5a C    26.6700  -14.3500
            28  N1b N    25.4100  -13.6500
            29  C2a C    29.1200  -14.3500
            30  C2b C    27.8600  -13.6500
            31  X   F    18.1300  -12.2500
            32  C8y C    32.1300  -18.5500
            33  C8x C    30.8700  -19.2500
            34  C8x C    33.3200  -19.2500
            35  S4a S    32.1300  -17.1500
            36  C8x C    30.8700  -20.5800
            37  C8x C    33.3200  -20.5800
            38  O1d O    32.1300  -15.7500
            39  O1d O    30.7300  -17.1500
            40  O1d O    33.5300  -17.1500
            41  C8x C    32.1300  -21.2800
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     2   8 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 2
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   14  18 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   19  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   20  25 2
            28   26  27 2
            29   27  28 1
            30   24  28 1
            31   29  30 2
            32   27  30 1
            33   17  31 1
            34   32  33 1
            35   32  34 2
            36   32  35 1
            37   33  36 2
            38   34  37 1
            39   35  38 1
            40   35  39 2
            41   35  40 2
            42   36  41 1
            43   37  41 2
///
ENTRY       D10732                      Drug
NAME        Talazoparib (USAN/INN)
FORMULA     C19H14F2N6O
EXACT_MASS  380.1197
MOL_WEIGHT  380.3509
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK04
            Chemical structure group: DG01865
            Product (DG01865): D10733<US>
EFFICACY    Antineoplastic, PARP inhibitor
COMMENT     Treatment of solid tumors and hematological malignancies
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 1207456-01-6
            PubChem: 254741693
            PDB-CCD: 2YQ
ATOM        28
            1   C8y C     7.2394  -11.9899
            2   C8x C     7.9454  -13.1289
            3   C8y C     9.3453  -13.1919
            4   C8y C    10.0394  -11.9760
            5   C8y C     9.3333  -10.7670
            6   C8x C     7.9333  -10.7740
            7   C8y C    11.4393  -11.9691
            8   N5x N    12.1333  -10.7532
            9   N4x N    11.4272   -9.5442
            10  C8y C    10.0273   -9.5512
            11  C1y C    11.4513  -14.3939
            12  C1y C    12.1453  -13.1780
            13  X   F     5.8394  -11.9968
            14  C8y C    12.1573  -15.6029
            15  C8x C    11.4743  -16.7998
            16  C8x C    12.1805  -18.0087
            17  C8y C    13.5805  -18.0016
            18  C8x C    14.2635  -16.8046
            19  C8x C    13.5573  -15.5958
            20  X   F    14.2865  -19.2106
            21  C8y C    13.5453  -13.1711
            22  N5x N    14.3725  -14.2978
            23  C8x C    15.6997  -13.8593
            24  N5x N    15.6928  -12.4615
            25  N4y N    14.3613  -12.0362
            26  O5x O     9.3213   -8.3422
            27  C1a C    13.9922  -10.6857
            28  N1x N    10.0513  -14.4009
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13   12   7 1
            14    1  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   11  14 1 #Up
            23   12  21 1 #Down
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   21  25 1
            29   10  26 2
            30   25  27 1
            31    3  28 1
            32   28  11 1
///
ENTRY       D10733                      Drug
NAME        Talazoparib tosylate (USAN);
            Talazoparib tosilate (JAN);
            Talzenna (TN)
FORMULA     C19H14F2N6O. C7H8O3S
EXACT_MASS  552.1391
MOL_WEIGHT  552.5525
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK04
            Chemical structure group: DG01865
            Product (DG01865): D10733<US>
EFFICACY    Antineoplastic, PARP inhibitor
  DISEASE   Breast cancer (BRCA mutated, HER2 negative) [DS:H00031]
COMMENT     Treatment of solid tumors and hematological malignancies
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 1373431-65-2
            PubChem: 254741694
ATOM        39
            1   C8y C    17.5000  -14.9800
            2   C8x C    18.2000  -16.1000
            3   C8y C    19.6000  -16.1700
            4   C8y C    20.3000  -14.9800
            5   C8y C    19.6000  -13.7200
            6   C8x C    18.2000  -13.7200
            7   C8y C    21.7000  -14.9100
            8   N5x N    22.4000  -13.7200
            9   N4x N    21.7000  -12.5300
            10  C8y C    20.3000  -12.5300
            11  C1y C    21.7000  -17.3600
            12  C1y C    22.4000  -16.1700
            13  X   F    16.1000  -14.9800
            14  C8y C    22.4000  -18.5500
            15  C8x C    21.7000  -19.8100
            16  C8x C    22.4000  -21.0000
            17  C8y C    23.8000  -21.0000
            18  C8x C    24.5000  -19.8100
            19  C8x C    23.8000  -18.5500
            20  X   F    24.5700  -22.1900
            21  C8y C    23.8000  -16.1700
            22  N5x N    24.6400  -17.2900
            23  C8x C    25.9700  -16.8000
            24  N5x N    25.9700  -15.4000
            25  N4y N    24.6400  -14.9800
            26  O5x O    19.5300  -11.2700
            27  C1a C    24.2200  -13.6500
            28  N1x N    20.3000  -17.3600
            29  C8y C    28.7700  -14.9800
            30  C8x C    27.5100  -15.6800
            31  C8x C    29.9600  -15.6800
            32  S4a S    28.7700  -13.5800
            33  C8x C    27.5100  -17.0800
            34  C8x C    29.9600  -17.0800
            35  O1d O    27.3700  -13.5800
            36  O1d O    30.1700  -13.5800
            37  O1d O    28.7700  -12.2500
            38  C8y C    28.7700  -17.7800
            39  C1a C    28.7700  -19.1800
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13   12   7 1
            14    1  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   11  14 1 #Up
            23   12  21 1 #Down
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   21  25 1
            29   10  26 2
            30   25  27 1
            31    3  28 1
            32   28  11 1
            33   29  30 1
            34   29  31 2
            35   29  32 1
            36   30  33 2
            37   31  34 1
            38   32  35 2
            39   32  36 2
            40   32  37 1
            41   33  38 1
            42   38  39 1
            43   34  38 2
///
ENTRY       D10734                      Drug
NAME        Temsavir (USAN)
  ABBR      TMR
FORMULA     C24H23N7O4
EXACT_MASS  473.1812
MOL_WEIGHT  473.4839
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      Same as: C21558
            Chemical structure group: DG01860
            Product (DG01860): D10708<US>
EFFICACY    Antiviral
COMMENT     HIV-1 attachment inhibitor
            Treatment of HIV
TARGET      HIV-1 gp120 [KO:K24266]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION Transporter inhibition: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     CAS: 701213-36-7
            PubChem: 254741695
            PDB-CCD: 83J
ATOM        35
            1   N5x N    16.9400  -18.2700
            2   C8x C    18.1300  -18.9700
            3   C8y C    19.3900  -18.2700
            4   C8y C    19.3900  -16.8700
            5   C8y C    18.1300  -16.1700
            6   C8y C    16.9400  -16.8700
            7   C8y C    20.3700  -15.8900
            8   C8x C    19.8100  -14.6300
            9   N4x N    18.4100  -14.7700
            10  N4y N    15.7500  -16.1700
            11  C8x C    15.5400  -14.7700
            12  N5x N    14.2100  -14.4900
            13  C8y C    13.5100  -15.7500
            14  N5x N    14.4900  -16.7300
            15  C1a C    12.1100  -15.7500
            16  O2a O    20.5800  -18.9700
            17  C1a C    20.5800  -20.3700
            18  C5a C    21.7700  -16.0300
            19  O5a O    22.7500  -15.1900
            20  C5a C    22.4700  -17.5000
            21  O5a O    21.4900  -18.4800
            22  N1y N    23.8000  -17.8500
            23  C1x C    24.1500  -19.1800
            24  C1x C    25.5500  -19.5300
            25  N1y N    26.5300  -18.5500
            26  C1x C    26.1800  -17.2200
            27  C1x C    24.7800  -16.8000
            28  C8x C    27.2300  -21.2100
            29  C8y C    28.2800  -20.2300
            30  C5a C    27.8600  -18.9000
            31  C8x C    27.6500  -22.6100
            32  C8x C    28.9800  -22.9600
            33  C8x C    29.9600  -21.9100
            34  C8x C    29.6100  -20.5800
            35  O5a O    28.8400  -17.9200
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   13  15 1
            18    3  16 1
            19   16  17 1
            20    7  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   28  29 2
            32   29  30 1
            33   25  30 1
            34   28  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   30  35 2
///
ENTRY       D10735                      Drug
NAME        Toreforant (USAN/INN)
FORMULA     C23H32N6
EXACT_MASS  392.2688
MOL_WEIGHT  392.5404
REMARK      Chemical structure group: DG01866
EFFICACY    Antiasthmatic, Antipsoriatic, H4 receptor antagonist
COMMENT     Treatment of asthma, psoriasis
TARGET      HRH4 [HSA:59340] [KO:K04152]
DBLINKS     CAS: 952494-46-1
            PubChem: 254741696
ATOM        29
            1   C8y C    23.9773  -19.2076
            2   C8x C    24.9265  -18.1772
            3   C8y C    24.5088  -16.8399
            4   C8y C    23.1418  -16.5330
            5   C8y C    22.1926  -17.5634
            6   C8x C    22.6104  -18.9007
            7   N5x N    22.4552  -15.3119
            8   C8y C    21.0816  -15.5875
            9   N4x N    20.9193  -16.9790
            10  C1a C    24.3950  -20.5448
            11  C1a C    25.4580  -15.8095
            12  C8y C    20.0512  -14.6383
            13  C8y C    20.3551  -13.2859
            14  N5x N    19.3249  -12.3365
            15  C8y C    17.9876  -12.7539
            16  N5x N    17.6837  -14.1063
            17  C8x C    18.7139  -15.0557
            18  C1a C    21.6923  -12.8682
            19  N1b N    16.9581  -11.8051
            20  C1b C    15.6217  -12.2223
            21  C1b C    15.3178  -13.5747
            22  C1b C    13.9814  -13.9919
            23  C1y C    13.6745  -15.3578
            24  C1x C    14.7040  -16.3066
            25  C1x C    12.3381  -15.7750
            26  C1x C    12.0311  -17.1409
            27  N1y N    13.0606  -18.0897
            28  C1x C    14.3970  -17.6725
            29  C1a C    12.7537  -19.4556
BOND        32
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12    3  11 1
            13    8  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 1
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   27  29 1
///
ENTRY       D10736                      Drug
NAME        Toreforant tartrate (USAN)
FORMULA     (C23H32N6)2. C4H6O6
EXACT_MASS  934.5541
MOL_WEIGHT  935.1676
REMARK      Chemical structure group: DG01866
EFFICACY    Antiasthmatic, Antipsoriatic, H4 receptor antagonist
COMMENT     Treatment of asthma, psoriasis
TARGET      HRH4 [HSA:59340] [KO:K04152]
DBLINKS     CAS: 1203558-77-3
            PubChem: 254741697
ATOM        68
            1   C8y C    26.2500  -19.8100
            2   C8x C    27.1600  -18.7600
            3   C8y C    26.7400  -17.4300
            4   C8y C    25.4100  -17.0800
            5   C8y C    24.4300  -18.1300
            6   C8x C    24.8500  -19.4600
            7   N5x N    24.7100  -15.8900
            8   C8y C    23.3100  -16.1700
            9   N4x N    23.1700  -17.5700
            10  C1a C    26.6700  -21.1400
            11  C1a C    27.7200  -16.3800
            12  C8y C    22.3300  -15.1900
            13  C8y C    22.6100  -13.8600
            14  N5x N    21.5600  -12.8800
            15  C8y C    20.2300  -13.3000
            16  N5x N    19.9500  -14.7000
            17  C8x C    20.9300  -15.6100
            18  C1a C    23.9400  -13.4400
            19  N1b N    19.1800  -12.3900
            20  C1b C    17.8500  -12.8100
            21  C1b C    17.5700  -14.1400
            22  C1b C    16.2400  -14.5600
            23  C1y C    15.8900  -15.9600
            24  C1x C    16.9400  -16.8700
            25  C1x C    14.5600  -16.3100
            26  C1x C    14.2800  -17.7100
            27  N1y N    15.3300  -18.6900
            28  C1x C    16.6600  -18.2700
            29  C1a C    14.9800  -20.0200
            30  C1c C    34.3700  -16.1000
            31  C1c C    35.5600  -15.4000
            32  C6a C    33.1800  -15.4000
            33  O1a O    34.3700  -17.5000
            34  C6a C    36.8200  -16.1000
            35  O1a O    35.5600  -14.0000
            36  O6a O    31.9900  -16.1000
            37  O6a O    33.1800  -14.0000
            38  O6a O    38.0100  -15.4000
            39  O6a O    36.8200  -17.5000
            40  C8y C    26.2500  -19.8100
            41  C8x C    27.1600  -18.7600
            42  C8y C    26.7400  -17.4300
            43  C8y C    25.4100  -17.0800
            44  C8y C    24.4300  -18.1300
            45  C8x C    24.8500  -19.4600
            46  N4x N    23.1700  -17.5700
            47  C8y C    23.3100  -16.1700
            48  N5x N    24.7100  -15.8900
            49  C8y C    22.3300  -15.1900
            50  C8y C    22.6100  -13.8600
            51  N5x N    21.5600  -12.8800
            52  C8y C    20.2300  -13.3000
            53  N5x N    19.9500  -14.7000
            54  C8x C    20.9300  -15.6100
            55  N1b N    19.1800  -12.3900
            56  C1b C    17.8500  -12.8100
            57  C1b C    17.5700  -14.1400
            58  C1b C    16.2400  -14.5600
            59  C1y C    15.8900  -15.9600
            60  C1x C    16.9400  -16.8700
            61  C1x C    16.6600  -18.2700
            62  N1y N    15.3300  -18.6900
            63  C1x C    14.2800  -17.7100
            64  C1x C    14.5600  -16.3100
            65  C1a C    14.9800  -20.0200
            66  C1a C    23.9400  -13.4400
            67  C1a C    27.7200  -16.3800
            68  C1a C    26.6700  -21.1400
BOND        73
            1    30  31 1
            2    30  32 1
            3    30  33 1 #Up
            4    31  34 1
            5    31  35 1 #Up
            6    32  36 1
            7    32  37 2
            8    34  38 1
            9    34  39 2
            10    1   2 1
            11    2   3 2
            12    3   4 1
            13    4   5 2
            14    5   6 1
            15    1   6 2
            16    4   7 1
            17    7   8 2
            18    8   9 1
            19    5   9 1
            20    1  10 1
            21    3  11 1
            22    8  12 1
            23   12  13 1
            24   13  14 2
            25   14  15 1
            26   15  16 2
            27   16  17 1
            28   12  17 2
            29   13  18 1
            30   15  19 1
            31   19  20 1
            32   20  21 1
            33   21  22 1
            34   22  23 1
            35   23  24 1
            36   23  25 1
            37   25  26 1
            38   26  27 1
            39   27  28 1
            40   24  28 1
            41   27  29 1
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   44  45 1
            47   40  45 2
            48   43  48 1
            49   48  47 2
            50   47  46 1
            51   44  46 1
            52   40  68 1
            53   42  67 1
            54   47  49 1
            55   49  50 1
            56   50  51 2
            57   51  52 1
            58   52  53 2
            59   53  54 1
            60   49  54 2
            61   50  66 1
            62   52  55 1
            63   55  56 1
            64   56  57 1
            65   57  58 1
            66   58  59 1
            67   59  60 1
            68   59  64 1
            69   64  63 1
            70   63  62 1
            71   62  61 1
            72   60  61 1
            73   62  65 1
BRACKET     1    13.0900  -22.1200   13.0900  -10.7800
            1    29.3300  -10.7800   29.3300  -22.1200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9   8   7  12  13  14  15  16  17  19
            1   20  21  22  23  24  28  27  26  25  29  18  11  10
  REPEAT    1   40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55
            1   56  57  58  59  60  61  62  63  64  65  66  67  68
///
ENTRY       D10737                      Drug
NAME        Verosudil (USAN/INN)
FORMULA     C17H17N3O2S
EXACT_MASS  327.1041
MOL_WEIGHT  327.4008
REMARK      Chemical structure group: DG01867
EFFICACY    Antiglaucoma, Rho-associated kinase inhibitor
COMMENT     Treatment of glaucoma
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     CAS: 1414854-42-4
            PubChem: 254741698
ATOM        23
            1   C8y C    18.0600  -13.7900
            2   C8x C    18.0600  -15.1900
            3   C8x C    19.2724  -15.8900
            4   C8y C    20.4849  -15.1900
            5   C8y C    20.4849  -13.7900
            6   C8x C    19.2724  -13.0900
            7   C8y C    21.6973  -15.8900
            8   N4x N    22.9097  -15.1900
            9   C8x C    22.9097  -13.7900
            10  C8x C    21.6973  -13.0900
            11  N1b N    16.8476  -13.0900
            12  C5a C    15.6351  -13.7900
            13  O5a O    15.6351  -15.1900
            14  C1c C    14.4227  -13.0900
            15  N1c N    13.2103  -13.7900
            16  C1a C    13.2103  -15.1900
            17  C1a C    11.9978  -13.0900
            18  C8y C    14.4227  -11.6900
            19  C8x C    15.5536  -10.8684
            20  C8x C    15.1216   -9.5390
            21  S2x S    13.7238   -9.5390
            22  C8x C    13.2918  -10.8684
            23  O5x O    21.6973  -17.2900
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25    7  23 2
///
ENTRY       D10738                      Drug
NAME        Verosudil hydrochloride (USAN)
FORMULA     C17H17N3O2S. HCl
EXACT_MASS  363.0808
MOL_WEIGHT  363.8617
REMARK      Chemical structure group: DG01867
EFFICACY    Antiglaucoma, Rho-associated kinase inhibitor
COMMENT     Treatment of glaucoma, ocular hypertension
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     CAS: 1414854-44-6
            PubChem: 254741699
ATOM        24
            1   C8y C    21.6300  -17.1500
            2   C8x C    21.6300  -18.5500
            3   C8x C    22.8200  -19.2500
            4   C8y C    24.0800  -18.5500
            5   C8y C    24.0800  -17.1500
            6   C8x C    22.8200  -16.4500
            7   C8y C    25.2700  -19.2500
            8   N4x N    26.4600  -18.5500
            9   C8x C    26.4600  -17.1500
            10  C8x C    25.2700  -16.4500
            11  N1b N    20.4400  -16.4500
            12  C5a C    19.1800  -17.1500
            13  O5a O    19.1800  -18.5500
            14  C1c C    17.9900  -16.4500
            15  N1c N    16.8000  -17.1500
            16  C1a C    16.8000  -18.5500
            17  C1a C    15.5400  -16.4500
            18  C8y C    17.9900  -15.0500
            19  C8x C    19.1100  -14.2100
            20  C8x C    18.6900  -12.8800
            21  S2x S    17.2900  -12.8800
            22  C8x C    16.8700  -14.2100
            23  O5x O    25.2700  -20.6500
            24  X   Cl   30.3100  -18.7600
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   18  22 2
            25    7  23 2
///
ENTRY       D10739                      Drug
NAME        Verubecestat (JAN/USAN/INN)
FORMULA     C17H17F2N5O3S
EXACT_MASS  409.102
MOL_WEIGHT  409.4104
EFFICACY    Dementia therapeutic agent, beta-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      BACE [HSA:23621 25825] [KO:K04521 K07747]
DBLINKS     CAS: 1286770-55-5
            PubChem: 254741700
            PDB-CCD: 66F
ATOM        28
            1   C1z C    14.9855  -16.3101
            2   C1x C    14.9855  -14.9101
            3   S2x S    13.7731  -14.2101
            4   N1y N    12.5606  -14.9101
            5   C2y C    12.5606  -16.3101
            6   N2x N    13.7731  -17.0101
            7   O3c O    12.7832  -13.2202
            8   O3c O    14.7630  -13.2202
            9   C1a C    11.3482  -14.2101
            10  N1a N    11.3482  -17.0101
            11  C1a C    15.9754  -15.3201
            12  N5x N    22.2601  -14.9101
            13  C8y C    22.2601  -16.3101
            14  C8x C    23.4725  -17.0101
            15  C8x C    24.6850  -16.3101
            16  C8y C    24.6850  -14.9101
            17  C8x C    23.4725  -14.2101
            18  N1b N    19.8352  -16.3101
            19  C5a C    21.0477  -17.0101
            20  C8y C    18.6228  -17.0101
            21  C8x C    18.6228  -18.4101
            22  O5a O    21.0477  -18.4101
            23  C8x C    17.4104  -16.3101
            24  C8y C    16.1979  -17.0101
            25  C8y C    16.1979  -18.4101
            26  C8x C    17.4104  -19.1101
            27  X   F    14.9855  -19.1101
            28  X   F    25.8975  -14.2101
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 2
            8     3   8 2
            9     4   9 1
            10    5  10 1
            11    1  11 1 #Down
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   18  19 1
            19   13  19 1
            20   18  20 1
            21   20  21 1
            22   19  22 2
            23   20  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   21  26 2
            28   25  27 1
            29   16  28 1
            30    1  24 1 #Up
///
ENTRY       D10740                      Drug
NAME        Axelopran (USAN/INN)
FORMULA     C26H39N3O4
EXACT_MASS  457.2941
MOL_WEIGHT  457.6056
REMARK      Chemical structure group: DG01857
EFFICACY    Laxative, Opioid receptor antagonist
COMMENT     Treatment of opioid-induced constipation
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 949904-48-7
            PubChem: 254741701
ATOM        33
            1   C1x C    18.9263  -16.0275
            2   C1x C    20.0784  -10.2669
            3   C1x C    20.0784  -11.6223
            4   C1x C    21.2522  -12.3000
            5   C1y C    22.4262  -11.6223
            6   C1x C    22.4262  -10.2669
            7   C1x C    21.2522   -9.5892
            8   C1b C    21.2522  -13.6554
            9   C1b C    22.4262  -14.3332
            10  N1c N    23.6000  -13.6554
            11  C1b C    23.6000  -12.3000
            12  C5a C    24.7738  -14.3332
            13  C1c C    25.9477  -13.6554
            14  C1b C    27.1216  -14.3332
            15  O1a O    28.2953  -13.6554
            16  N1y N    20.0784  -14.3332
            17  C1y C    19.5244  -16.7946
            18  C1y C    20.4292  -15.6425
            19  C1x C    18.2389  -17.1215
            20  C1x C    21.2643  -16.1169
            21  C1x C    20.4948  -17.0657
            22  C1y C    21.5850  -18.2376
            23  C8y C    21.5850  -19.5930
            24  C8x C    20.3933  -20.2809
            25  C8x C    20.3930  -21.6363
            26  C8x C    21.5669  -22.3143
            27  C8y C    22.7585  -21.6265
            28  C8x C    22.7588  -20.2710
            29  N1a N    23.9321  -23.6599
            30  C5a C    23.9323  -22.3044
            31  O5a O    24.7738  -15.6886
            32  O5a O    25.1062  -21.6267
            33  O1a O    25.9477  -12.3000
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    5  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    8  16 1
            16   16  17 1
            17   16  18 1
            18    1  18 1
            19    1  19 1
            20   19  17 1
            21   18  20 1
            22   17  21 1
            23   21  22 1
            24   20  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   29  30 1
            33   27  30 1
            34   12  31 2
            35   30  32 2
            36   13  33 1 #Up
///
ENTRY       D10741                      Drug
NAME        Idarucizumab (USAN/INN);
            Idarucizumab (genetical recombination) (JAN);
            Praxbind (TN)
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCTVSGFSLT SYIVDWIRQP PGKGLEWIGV IWAGGSTGYN
            SALRSRVSIT KDTSKNQFSL KLSSVTAADT AVYYCASAAY YSYYNYDGFA YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSC
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCKSSQSLL YTDGKTYLYW FLQRPGQSPR RLIYLVSKLD
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCLQSTHFP HTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H95, H149-H205, H225-L-219, L23-L93, L139-L199)
  TYPE      Peptide
REMARK      Therapeutic category: 3399
            ATC code: V03AB37
            Product: D10741<JP/US>
EFFICACY    Neutralizer (dabigatran)
COMMENT     Monoclonal antibody
            Reversal of anticoagulant effects of dabigatran [DR:D07082]
TARGET      Dabigatran [DR:D07082] [DG:DG00164]
DBLINKS     CAS: 1362509-93-0
            PubChem: 254741702
///
ENTRY       D10742                      Drug
NAME        Rolapitant (USAN/INN);
            Varubi (TN)
FORMULA     C25H26F6N2O2
EXACT_MASS  500.1898
MOL_WEIGHT  500.4766
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: A04AD14
            Chemical structure group: DG01868
            Product (DG01868): D08988<US>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Prevention of nausea and vomiting
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 552292-08-7
            PubChem: 254741703
            ChEBI: 90908
ATOM        35
            1   C8x C    20.5214  -15.9009
            2   C8y C    20.5214  -14.4999
            3   C8x C    21.7122  -13.7994
            4   C8y C    22.9030  -14.4999
            5   C8x C    22.9030  -15.9009
            6   C8y C    21.7122  -16.6014
            7   C1d C    21.7122  -18.0023
            8   X   F    21.7122  -19.4033
            9   X   F    20.3112  -18.0023
            10  X   F    23.0431  -18.0023
            11  C1d C    24.1639  -13.7994
            12  X   F    25.3547  -13.0990
            13  X   F    23.4634  -12.6086
            14  X   F    24.8643  -15.0603
            15  C1c C    19.2605  -13.7994
            16  O2a O    18.0697  -14.4999
            17  C1b C    16.8789  -13.7994
            18  C1z C    15.6180  -14.4999
            19  C8y C    14.4272  -13.7994
            20  N1x N    16.8789  -15.2705
            21  C1x C    16.8789  -16.6714
            22  C1z C    15.6881  -17.3719
            23  C1x C    14.4272  -16.6014
            24  C1x C    14.4272  -15.2004
            25  C1x C    16.8088  -18.1424
            26  C1x C    16.3885  -19.4733
            27  C5x C    14.9876  -19.4733
            28  N1x N    14.4972  -18.1424
            29  O5x O    14.1470  -20.5941
            30  C8x C    13.1663  -14.5700
            31  C8x C    11.9755  -13.8695
            32  C8x C    11.9755  -12.4685
            33  C8x C    13.2364  -11.7681
            34  C8x C    14.4272  -12.4685
            35  C1a C    19.2605  -12.4685
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1 #Up
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   18  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   22  28 1
            31   27  29 2
            32   19  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   19  34 1
            38   15  35 1 #Down
///
ENTRY       D10743            Mixture   Drug
NAME        Vildagliptin and metformin hydrochloride
COMPONENT   Vildagliptin [DR:D07080], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03032  Combination of metformin and DPP-4 inhibitor
REMARK      Therapeutic category: 3969
            ATC code: A10BD08
            Product: D10743<JP>
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     PubChem: 254741704
///
ENTRY       D10744            Mixture   Drug
NAME        Tiotropium and olodaterol;
            Spiolto (TN);
            Stiolto respimat (TN)
COMPONENT   Tiotropium bromide hydrate [DR:D01929], (Olodaterol hydrochloride [DR:D10020] | Olodaterol [DR:D10145])
CLASS       Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2259
            ATC code: R03AL06 R03BB54
            Product: D10744<JP/US>
EFFICACY    Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Olodaterol is eliminated by glucuronidation and O-demethylation.
METABOLISM  Enzyme: UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 254741705
///
ENTRY       D10745            Mixture   Drug
NAME        Ombitasvir, paritaprevir and ritonavir;
            Technivie (TN)
COMPONENT   (Ombitasvir hydrate [DR:D10598] | Ombitasvir [DR:D10576]), (Paritaprevir hydrate [DR:D10597] | Paritaprevir [DR:D10580]), Ritonavir [DR:D00427]
CLASS       Antiviral
             DG03198  Anti-HCV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AP53
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
COMMENT     Paritaprevir is an inhibitor and a substrate of P-gp, BCRP and OATP1B1/1B3.
            Ombitasvir is metabolized by P-gp.
            Ritonavir is an inhibitor and a substrate of P-gp; it is also an inhibitor of CYP3A4 and BCRP.
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
            HCV NS5A [KO:K22275]
            HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
            Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCG2 [HSA:9429]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCG2 [HSA:9429]
DBLINKS     PubChem: 254741706
            ChEBI: 90919
///
ENTRY       D10746            Mixture   Drug
NAME        Esflurbiprofen and mentha oil;
            Loqoa (TN)
COMPONENT   Esflurbiprofen [DR:D10254], Mentha oil [DR:D06461]
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      Therapeutic category: 2649
            Product: D10746<JP>
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Esflurbiprofen is metabolized by CYP2C9.
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 254741707
///
ENTRY       D10747                      Drug
NAME        Idalopirdine hydrochloride (JAN)
FORMULA     C20H19F5N2O. HCl
EXACT_MASS  434.1184
MOL_WEIGHT  434.8306
REMARK      Chemical structure group: DG01878
EFFICACY    Antipsychotic, Dementia therapeutic agent, Serotonin 5-HT6 receptor antagonist
TARGET      HTR6 [HSA:3362] [KO:K04162]
DBLINKS     CAS: 467458-02-2
            PubChem: 254816289
ATOM        29
            1   C8y C    20.1516  -15.7281
            2   C8x C    20.1516  -14.3238
            3   C8x C    21.3452  -13.6217
            4   C8x C    22.5389  -14.3238
            5   C8y C    22.5389  -15.7281
            6   C8x C    21.3452  -16.4303
            7   C1b C    18.8877  -16.4303
            8   N1b N    17.7643  -15.7281
            9   C1b C    16.5707  -16.4303
            10  C1b C    15.3770  -15.7281
            11  C8y C    14.2536  -16.4303
            12  C8x C    14.2536  -17.7643
            13  N4x N    12.9196  -18.1154
            14  C8y C    12.0770  -17.0622
            15  C8y C    12.9196  -16.0090
            16  C8x C    10.6727  -16.9218
            17  C8y C    10.1110  -15.6579
            18  C8x C    10.9536  -14.5345
            19  C8x C    12.3579  -14.6749
            20  X   F     8.7067  -15.5175
            21  O2a O    23.7325  -16.4303
            22  C1b C    24.9963  -15.7281
            23  C1d C    26.2019  -16.4508
            24  C1c C    27.4092  -15.7799
            25  X   F    28.6188  -16.5052
            26  X   F    27.4320  -14.3500
            27  X   F    25.5019  -17.6633
            28  X   F    26.9019  -17.6633
            29  X   Cl   20.6500  -19.0400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23    5  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   23  27 1
            30   23  28 1
///
ENTRY       D10748                      Drug
NAME        Chaste berry extract
SOURCE      Vitex agnus castus [TAX:54477]
EFFICACY    Premenstrual syndrome therapeutic agent
COMMENT     Verbenaceae Chaste berry fruit
DBLINKS     PubChem: 273220344
///
ENTRY       D10749                      Drug
NAME        Pitolisant (USAN/INN);
            Wakix (TN);
            Ozawade (TN)
FORMULA     C17H26ClNO
EXACT_MASS  295.1703
MOL_WEIGHT  295.8474
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N07XX11
            Chemical structure group: DG03021
            Product (DG03021): D11490<US>
EFFICACY    Nootropic, H3 receptor inverse agonist/antagonist
COMMENT     Treatment of narcolepsy
TARGET      HRH3 [HSA:11255] [KO:K04151]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 362665-56-3
            PubChem: 273220345
ATOM        20
            1   C1x C    23.6600  -16.4500
            2   C1x C    23.6600  -17.8500
            3   C1x C    22.4700  -18.5500
            4   C1x C    21.2100  -17.8500
            5   N1y N    21.2100  -16.4500
            6   C1x C    22.4700  -15.7500
            7   C1b C    20.0200  -15.7500
            8   C1b C    18.8300  -16.4500
            9   C1b C    17.6400  -15.7500
            10  O2a O    16.4500  -16.4500
            11  C1b C    15.2600  -15.7500
            12  C1b C    14.0700  -16.4500
            13  C1b C    12.8800  -15.7500
            14  C8y C    11.6900  -16.4500
            15  C8x C    11.6900  -17.8500
            16  C8x C    10.4300  -18.5500
            17  C8y C     9.2400  -17.8500
            18  C8x C     9.2400  -16.4500
            19  C8x C    10.4300  -15.7500
            20  X   Cl    8.0500  -18.5500
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
///
ENTRY       D10750                      Drug
NAME        Isavuconazole (INN);
            Cresemba (TN)
  ABBR      ISA
FORMULA     C22H17F2N5OS
EXACT_MASS  437.1122
MOL_WEIGHT  437.4651
CLASS       Antifungal
             DG01523  Triazole antifungal
REMARK      ATC code: J02AC05
EFFICACY    Antifungal
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 241479-67-4
            PubChem: 273220346
            PDB-CCD: QKM
ATOM        31
            1   C8y C    20.1213  -17.2619
            2   C1c C    21.3139  -16.5604
            3   C1d C    22.5767  -17.2619
            4   C1a C    21.3139  -15.1573
            5   S2x S    19.7004  -18.5949
            6   C8x C    18.2973  -18.5949
            7   C8y C    17.8764  -17.2619
            8   N5x N    18.9988  -16.4201
            9   C8x C    14.2283  -16.5604
            10  C8y C    14.2283  -15.1573
            11  C8x C    15.4210  -14.4558
            12  C8x C    16.6837  -15.1573
            13  C8y C    16.6837  -16.5604
            14  C8x C    15.4210  -17.2619
            15  C3b C    13.0357  -14.4558
            16  N3a N    11.8431  -13.7542
            17  C8y C    22.5767  -18.6650
            18  C1b C    23.7693  -16.5604
            19  N4y N    23.7693  -15.1573
            20  N5x N    22.6469  -14.3856
            21  C8x C    23.0678  -13.0527
            22  N5x N    24.4709  -13.0527
            23  C8x C    24.8918  -14.3155
            24  C8y C    23.8395  -19.3666
            25  C8x C    23.8395  -20.7696
            26  C8x C    22.6469  -21.4712
            27  C8y C    21.3841  -20.7696
            28  C8x C    21.3841  -19.3666
            29  X   F    24.9619  -18.7352
            30  X   F    20.0511  -21.5413
            31  O1a O    23.8591  -17.7519
BOND        34
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   24  29 1
            33   27  30 1
            34    3  31 1 #Up
///
ENTRY       D10751            Mixture   Drug
NAME        Naltrexone and bupropion;
            Contrave (TN)
COMPONENT   (Naltrexone hydrochloride [DR:D02095] | Naltrexone [DR:D05113] | Methylnaltrexone bromide [DR:D06618]), (Bupropion hydrochloride [DR:D00817] | Bupropion [DR:D07591] | Bupropion hydrobromide [DR:D07938])
REMARK      ATC code: A08AA62
            Product: D10751<US>
EFFICACY    Antiobesity
COMMENT     Treatment of obesity
DBLINKS     PubChem: 273220347
///
ENTRY       D10752            Mixture   Drug
NAME        Empagliflozin and metformin;
            Synjardy (TN)
COMPONENT   Empagliflozin [DR:D10459], (Metformin hydrochloride [DR:D00944] | Metformin [DR:D04966])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03034  Combination of metformin and SGLT2 inhibitor
REMARK      ATC code: A10BD20
            Product: D10752<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 273220348
            ChEBI: 90875
///
ENTRY       D10753            Mixture   Drug
NAME        Atazanavir and cobicistat;
            Evotaz (TN)
  ABBR      ATV/c
COMPONENT   (Atazanavir sulfate [DR:D01276] | Atazanavir [DR:D07471]), Cobicistat [DR:D09881]
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
             DG02887  UGT1A1 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AR15
            Product: D10753<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Atazanavir is an inhibitor of CYP3A and UGT1A1 and a weak inhibitor of CYP2C8.
            Cobicistat is an inhibitor of CYP3A and CYP2D6. The transporters that cobicistat inhibits include P-glycoprotein (P-gp), BCRP, OATP1B1 and OATP1B3.
            Atazanavir and cobicistat are CYP3A4 substrates.
TARGET      HIV protease [KO:K22599]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]; CYP2C8 [HSA:1558]
            Enzyme inhibition: UGT1A1 [HSA:54658]
            Transporter inhibition: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     PubChem: 273220349
///
ENTRY       D10754            Mixture   Drug
NAME        Lamivudine and raltegravir;
            Lamivudine and raltegravir potassium;
            Dutrebis (TN)
COMPONENT   Lamivudine [DR:D00353], (Raltegravir potassium [DR:D07133] | Raltegravir [DR:D06676])
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      ATC code: J05AR16
EFFICACY    Antiviral
COMMENT     Treatment of HIV infection
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     PubChem: 273220350
///
ENTRY       D10755            Mixture   Drug
NAME        Elvitegravir, cobicistat, emtricitabine and tenofovir alafenamide;
            Genvoya (TN)
COMPONENT   Elvitegravir [DR:D06677], Cobicistat [DR:D09881], Emtricitabine [DR:D01199], (Tenofovir alafenamide fumarate [DR:D10605] | Tenofovir alafenamide [DR:D10428])
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR18
            Product: D10755<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     PubChem: 273220351
            ChEBI: 90922
///
ENTRY       D10756            Mixture   Drug
NAME        Elvitegravir, cobicistat, emtricitabine and tenofovir disoproxil;
            Stribild (TN)
COMPONENT   Elvitegravir [DR:D06677], Cobicistat [DR:D09881], Emtricitabine [DR:D01199], Tenofovir disoproxil fumarate [DR:D01982]
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AR09
            Product: D10756<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Elvitegravir is metabolized by CYP3A.
            Cobicistat is metabolized by CYP3A with some contribution from by CYP2D6 and it is an inhibitor of CYP3A, CYP2D6 and P-glycoprotein (P-gp).
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551], CYP2D6 [HSA:1565]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 273220352
///
ENTRY       D10757                      Drug
NAME        Nonacog beta pegol (INN);
            Nonacog beta pegol (genetical recombination) (JAN);
            Refixia (TN)
FORMULA     C2041H3114N558O641S25
EXACT_MASS  46496.1245
MOL_WEIGHT  46525.5429
SEQUENCE    YNSGKLXXFV QGNLXRXCMX XKCSFXXARX VFXNTXRTTX FWKQYVDGDQ CESNPCLNGG
            SCKDDINSYE CWCPFGFEGK NCELDVTCNI KNGRCEQFCK NSADNKVVCS CTEGYRLAEN
            QKSCEPAVPF PCGRVSVSQT SKLTRAEAVF PDVDYVNSTE AETILDNITQ STQSFNDFTR
            VVGGEDAKPG QFPWQVVLNG KVDAFCGGSI VNEKWIVTAA HCVETGVKIT VVAGEHNIEE
            TEHTEQKRNV IRIIPHHNYN AAINKYNHDI ALLELDEPLV LNSYVTPICI ADKEYTNIFL
            KFGSGYVSGW GRVFHKGRSA LVLQYLRVPL VDRATCLRST KFTIYNNMFC AGFHEGGRDS
            CQGDSGGPHV TEVEGTSFLT GIISWGEECA MKGKYGIYTK VSRYVNWIKE KTKLT
            (Disulfide bridge: 18-23, 51-62, 56-71, 73-82, 88-99, 95-109, 111-124, 132-289, 206-222, 336-350, 361-389)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6343
            ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     blood coagulation factor
INTERACTION  
DBLINKS     CAS: 1175512-71-6
            PubChem: 295369347
///
ENTRY       D10758                      Drug
NAME        Turoctocog alfa pegol (genetical recombination) (JAN);
            Esperoct (TN)
FORMULA     C7480H11381N1999O2177S62
EXACT_MASS  166025.3991
MOL_WEIGHT  166129.5182
SEQUENCE    (Heavy chain)
            ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL FVEFTDHLFN
            IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA VGVSYWKASE GAEYDDQTSQ
            REKEDDKVFP GGSHTYVWQV LKENGPMASD PLCLTYSYLS HVDLVKDLNS GLIGALLVCR
            EGSLAKEKTQ TLHKFILLFA VFDEGKSWHS ETKNSLMQDR DAASARAWPK MHTVNGYVNR
            SLPGLIGCHR KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL
            MDLGQFLLFC HISSHQHDGM EAYVKVDSCP EEPQLRMKNN EEAEDYDDDL TDSEMDVVRF
            DDDNSPSFIQ IRSVAKKHPK TWVHYIAAEE EDWDYAPLVL APDDRSYKSQ YLNNGPQRIG
            RKYKKVRFMA YTDETFKTRE AIQHESGILG PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI
            TDVRPLYSRR LPKGVKHLKD FPILPGEIFK YKWTVTVEDG PTKSDPRCLT RYYSSFVNME
            RDLASGLIGP LLICYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG
            VQLEDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SIGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR GMTALLKVSS CDKNTGDYYE
            DSYEDISAYL LSKNNAIEPR SFSQNSRHPS QNPPVLKRHQ R
            (Light chain)
            EITRTTLQSD QEEIDYDDTI SVEMKKEDFD IYDEDENQSP RSFQKKTRHY FIAAVERLWD
            YGMSSSPHVL RNRAQSGSVP QFKKVVFQEF TDGSFTQPLY RGELNEHLGL LGPYIRAEVE
            DNIMVTFRNQ ASRPYSFYSS LISYEEDQRQ GAEPRKNFVK PNETKTYFWK VQHHMAPTKD
            EFDCKAWAYF SDVDLEKDVH SGLIGPLLVC HTNTLNPAHG RQVTVQEFAL FFTIFDETKS
            WYFTENMERN CRAPCNIQME DPTFKENYRF HAINGYIMDT LPGLVMAQDQ RIRWYLLSMG
            SNENIHSIHF SGHVFTVRKK EEYKMALYNL YPGVFETVEM LPSKAGIWRV ECLIGEHLHA
            GMSTLFLVYS NKCQTPLGMA SGHIRDFQIT ASGQYGQWAP KLARLHYSGS INAWSTKEPF
            SWIKVDLLAP MIIHGIKTQG ARQKFSSLYI SQFIIMYSLD GKKWQTYRGN STGTLMVFFG
            NVDSSGIKHN IFNPPIIARY IRLHPTHYSI RSTLRMELMG CDLNSCSMPL GMESKAISDA
            QITASSYFTN MFATWSPSKA RLHLQGRSNA WRPQVNNPKE WLQVDFQKTM KVTGVTTQGV
            KSLLTSMYVK EFLISSSQDG HQWTLFFQNG KVKVFQGNQD SFTPVVNSLD PPLLTRYLRI
            HPQSWVHQIA LRMEVLGCEA QDLY
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant
TARGET      VWF [HSA:7450] [KO:K03900]
INTERACTION  
DBLINKS     CAS: 1309086-46-1
            PubChem: 295369348
///
ENTRY       D10759                      Drug
NAME        Damoctocog alfa pegol (INN);
            Damoctocog alfa pegol (genetical recombination) (JAN);
            Jivi (TN)
FORMULA     C7445H11318N1984O2184S69
EXACT_MASS  165667.629
MOL_WEIGHT  165771.9938
SEQUENCE    ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL FVEFTDHLFN
            IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA VGVSYWKASE GAEYDDQTSQ
            REKEDDKVFP GGSHTYVWQV LKENGPMASD PLCLTYSYLS HVDLVKDLNS GLIGALLVCR
            EGSLAKEKTQ TLHKFILLFA VFDEGKSWHS ETKNSLMQDR DAASARAWPK MHTVNGYVNR
            SLPGLIGCHR KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL
            MDLGQFLLFC HISSHQHDGM EAYVKVDSCP EEPQLRMKNN EEAEDYDDDL TDSEMDVVRF
            DDDNSPSFIQ IRSVAKKHPK TWVHYIAAEE EDWDYAPLVL APDDRSYKSQ YLNNGPQRIG
            RKYKKVRFMA YTDETFKTRE AIQHESGILG PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI
            TDVRPLYSRR LPKGVKHLKD FPILPGEIFK YKWTVTVEDG PTKSDPRCLT RYYSSFVNME
            RDLASGLIGP LLICYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG
            VQLEDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SIGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR GMTALLKVSS CDKNTGDYYE
            DSYEDISAYL LSKNNAIEPR SFSQNPPVLK RHQREITRTT LQSDQEEIDY DDTISVEMKK
            EDFDIYDEDE NQSPRSFQKK TRHYFIAAVE RLWDYGMSSS PHVLRNRAQS GSVPQFKKVV
            FQEFTDGSFT QPLYRGELNE HLGLLGPYIR AEVEDNIMVT FRNQASRPYS FYSSLISYEE
            DQRQGAEPRC NFVKPNETKT YFWKVQHHMA PTKDEFDCKA WAYFSDVDLE KDVHSGLIGP
            LLVCHTNTLN PAHGRQVTVQ EFALFFTIFD ETKSWYFTEN MERNCRAPCN IQMEDPTFKE
            NYRFHAINGY IMDTLPGLVM AQDQRIRWYL LSMGSNENIH SIHFSGHVFT VRKKEEYKMA
            LYNLYPGVFE TVEMLPSKAG IWRVECLIGE HLHAGMSTLF LVYSNKCQTP LGMASGHIRD
            FQITASGQYG QWAPKLARLH YSGSINAWST KEPFSWIKVD LLAPMIIHGI KTQGARQKFS
            SLYISQFIIM YSLDGKKWQT YRGNSTGTLM VFFGNVDSSG IKHNIFNPPI IARYIRLHPT
            HYSIRSTLRM ELMGCDLNSC SMPLGMESKA ISDAQITASS YFTNMFATWS PSKARLHLQG
            RSNAWRPQVN NPKEWLQVDF QKTMKVTGVT TQGVKSLLTS MYVKEFLISS SQDGHQWTLF
            FQNGKVKVFQ GNQDSFTPVV NSLDPPLLTR YLRIHPQSWV HQIALRMEVL GCEAQDLY
            (Disulfide bridge: 153-179, 248-329, 528-554, 630-711, 938-964, 1005-1009, 1127-1275, 1280-1432)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
INTERACTION  
DBLINKS     CAS: 1363853-26-2
            PubChem: 295369349
///
ENTRY       D10760                      Drug
NAME        Rurioctocog alfa pegol (genetical recombination) (JAN)
FORMULA     C12257H17863N3220O3552S83
EXACT_MASS  269644.2954
MOL_WEIGHT  269812.8199
SEQUENCE    (Heavy chain)
            ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL FVEFTDHLFN
            IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA VGVSYWKASE GAEYDDQTSQ
            REKEDDKVFP GGSHTYVWQV LKENGPMASD PLCLTYSLYS HVDLVKDLNS GLIGALLVCR
            EGSLAKEKTQ TLHKFILLFA VFDEGKSWHS ETKNSLMQDR DAASARAWPK MHTVNGYVNR
            SLPGLIGCHR KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL
            MDLGQFLLFC HISSHQHDGM EAYVKVDSCP EEPQLRMKNN EEAEDYDDDL TDSEMDVVRF
            DDDNSPSFIQ IRSVAKKHPK TWVHYIAAEE EDWDYAPLVL APDDRSYKSQ YLNNGPQRIG
            RKYKKVRFMA YTDETFKTRE AIQHESGILG PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI
            TDVRPLYSRR LPKGVKHLKD FPILPGEIFK YKWTVTVEDG PTKSDPRCLT RYYSSFVNME
            RDLASGLIGP LLICYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG
            VQLEDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SIGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR GMTALLKVSS CDKNTGDYYE
            DSYEDISAYL LSKNNAIEPR SFSQNSRHPS TRQKQFNATT IPENDIEKTD PWFAHRTPMP
            KIQNVSSSDL LMLLRQSPTP HGLSLSDLQE AKYETFSDDP SPGAIDSNNS LSEMTHFRPQ
            LHHSGDMVFT PESGLQLRLN EKLGTTAATE LKKLDFKVSS TSNNLISTIP SDNLAAGTDN
            TSSLGPPSMP VHYDSQLDTT LFGKKSSPLT ESGGPLSLSE ENNDSKLLES GLMNSQESSW
            GKNVSSTESG RLFKGKRAHG PALLTKDNAL FKVSISLLKT NKTSNNSATN RKTHIDGPSL
            LIENSPSVWQ NILESDTEFK KVTPLIHDRM LMDKNATALR LNHMSNKTTS SKNMEMVQQK
            KEGPIPPDAQ NPDMSFFKML FLPESARWIQ RTHGKNSLNS GQGPSPKQLV SLGPEKSVEG
            QNFLSEKNKV VVGKGEFTKD VGLKEMVFPS SRNLFLTNLD NLHENNTHNQ EKKIQEEIEK
            KETLIQENVV LPQIHTVTGT KNFMKNLFLL STRQNVEGSY DGAYAPVLQD FRSLNDSTNR
            TKKHTAHFSK KGEEENLEGL GNQTKQIVEK YACTTRISPN TSQQNFVTQR SKRALKQFRL
            PLEETELEKR IIVDDTSTQW SKNMKHLTPS TLTQIDYNEK EKGAITQSPL SDCLTRSHSI
            PQANRSPLPI AKVSSFPSIR PIYLTRVLFQ DNSSHLPAAS YRKKDSGVQE SSHFLQGAKK
            NNLSLAILTL EMTGDQREVG SLGTSATNSV TYKKVENTVL PKPDLPKTSG KVELLPKVHI
            YQKDLFPTET SNGSPGHLDL VEGSLLQGTE GAIKWNEANR PGKVPFLRVA TESSAKTPSK
            LLDPLAWDNH YGTQIPKEEW KSQEKSPEKT AFKKKDTILS LNACESNHAI AAINEGQNKP
            EIEVTWAKQG RTERLCSQNP PVLKRHQR
            (Light chain)
            EITRTTLQSD QEEIDYDDTI SVEMKKEDFD IYDEDENQSP RSFQKKTRHY FIAAVERLWD
            YGMSSSPHVL RNRAQSGSVP QFKKVVFQEF TDGSFTQPLY RGELNEHLGL LGPYIRAEVE
            DNIMVTFRNQ ASRPYSFYSS LISYEEDQRQ GAEPRKNFVK PNETKTYFWK VQHHMAPTKD
            EFDCKAWAYF SDVDLEKDVH SGLIGPLLVC HTNTLNPAHG RQVTVQEFAL FFTIFDETKS
            WYFTENMERN CRAPCNIQME DPTFKENYRF HAINGYIMDT LPGLVMAQDQ RIRWYLLSMG
            SNENIHSIHF SGHVFTVRKK EEYKMALYNL YPGVFETVEM LPSKAGIWRV ECLIGEHLHA
            GMSTLFLVYS NKCQTPLGMA SGHIRDFQIT ASGQYGQWAP KLARLHYSGS INAWSTKEPF
            SWIKVDLLAP MIIHGIKTQG ARQKFSSLYI SQFIIMYSLD GKKWQTYRGN STGTLMVFFG
            NVDSSGIKHN IFNPPIIARY IRLHPTHYSI RSTLRMELMG CDLNSCSMPL GMESKAISDA
            QITASSYFTN MFATWSPSKA RLHLQGRSNA WRPQVNNPKE WLQVDFQKTM KVTGVTTQGV
            KSLLTSMYVK EFLISSSQDG HQWTLFFQNG KVKVFQGNQD SFTPVVNSLD PPLLTRYLRI
            HPQSWVHQIA LRMEVLGCEA QDLY
            (Disulfide bridge: H153-H179, H248-H329, H528-H554, H630-H711, L184-L210, L251-L255, L373-L521, L526-L678)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor), Blood coagulation factor X activator
INTERACTION  
DBLINKS     CAS: 1417412-83-9
            PubChem: 295369350
///
ENTRY       D10761                      Drug
NAME        Polatuzumab vedotin (USAN);
            Polatuzumab vedotin (genetical recombination) (JAN);
            Polatuzumab vedotin-piiq;
            Polivy (TN)
FORMULA     C6670H10317N1745O2087S40
EXACT_MASS  149533.3646
MOL_WEIGHT  149625.3253
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01FX14
            Product: D10761<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Diffuse large B-cell lymphoma [DS:H02434]
COMMENT     Antibody-drug conjugate
            See Vedotin [DR:D09691]
TARGET      CD79B [HSA:974] [KO:K06507]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1313206-42-6
            PubChem: 295369351
///
ENTRY       D10762                      Drug
NAME        Fosravuconazole L-lysine ethanolate (JAN)
FORMULA     C23H20F2N5O5PS. C6H14N2O2. C2H6O
EXACT_MASS  739.2365
MOL_WEIGHT  739.727
CLASS       Antifungal
             DG01523  Triazole antifungal
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Therapeutic category: 6290
            ATC code: D01BA03
            Chemical structure group: DG02844
            Product (DG02844): D10762<JP>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Active form of prodrug: Ravuconazole [DR:D02556]
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     PubChem: 295369352
ATOM        50
            1   C8y C    10.2200  -14.9100
            2   C1c C    11.4100  -14.2100
            3   C1d C    12.6700  -14.9100
            4   C1a C    11.4100  -12.8100
            5   S2x S     9.8000  -16.2400
            6   C8x C     8.4000  -16.2400
            7   C8y C     7.9800  -14.9100
            8   N5x N     9.1000  -14.0700
            9   C8x C     4.3400  -14.2100
            10  C8y C     4.3400  -12.8100
            11  C8x C     5.5300  -12.1100
            12  C8x C     6.7900  -12.8100
            13  C8y C     6.7900  -14.2100
            14  C8x C     5.5300  -14.9100
            15  C3b C     3.1500  -12.1100
            16  N3a N     1.9600  -11.4100
            17  C8y C    12.6700  -16.3100
            18  C1b C    13.8600  -14.2100
            19  N4y N    13.8600  -12.8100
            20  N5x N    12.7400  -12.0400
            21  C8x C    13.1600  -10.7100
            22  N5x N    14.5600  -10.7100
            23  C8x C    14.9800  -11.9700
            24  C8y C    13.9300  -17.0100
            25  C8x C    13.9300  -18.4100
            26  C8y C    12.7400  -19.1100
            27  C8x C    11.4800  -18.4100
            28  C8x C    11.4800  -17.0100
            29  X   F    12.7400  -20.5100
            30  X   F    15.1200  -16.2400
            31  O2a O    13.9300  -15.3300
            32  C1b C    15.1200  -14.6300
            33  O2b O    16.3100  -15.3300
            34  P1b P    17.5000  -14.6300
            35  O1c O    18.7600  -13.9300
            36  O1c O    18.2000  -15.8200
            37  O1c O    16.8000  -13.4400
            38  C1c C    24.7712  -14.6921
            39  C1b C    25.9556  -13.9954
            40  C6a C    23.5867  -13.9258
            41  N1a N    24.7712  -16.0856
            42  C1b C    27.1400  -14.6921
            43  O6a O    22.4023  -14.6225
            44  O6a O    23.5867  -12.5323
            45  C1b C    28.3941  -13.9954
            46  C1b C    29.5785  -14.7618
            47  N1a N    30.8326  -14.0651
            48  C1b C    35.8400  -13.8600
            49  O1a O    37.0524  -14.5600
            50  C1a C    34.6276  -14.5600
BOND        51
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   1 2
            8     5   1 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   13   7 1
            16   10  15 1
            17   15  16 3
            18    3  17 1
            19    3  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   17  28 1
            32   26  29 1
            33   24  30 1
            34    3  31 1 #Up
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 2
            39   34  36 1
            40   34  37 1
            41   38  39 1
            42   38  40 1
            43   38  41 1 #Down
            44   39  42 1
            45   40  43 1
            46   40  44 2
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   48  49 1
            51   48  50 1
///
ENTRY       D10763            Crude     Drug
NAME        Quercus salicina leaf (Non-JPS);
            Querci folium
COMPONENT   Quercetin [CPD:C00389], Kaempferol [CPD:C05903], Quercetin 3-O-glucoside [CPD:C05623], Ellagic acid [CPD:C10788], 3,3'-di-o-Methylellagic acid, 1-O-Galloyl-beta-D-glucose [CPD:C01158], Catechol [CPD:C00090], Pyrogallol [CPD:C01108], Gallate [CPD:C01424], Succinate [CPD:C00042], Friedelin [CPD:C08626], epi-Friedelanol [CPD:C17123], Friedelanol, Taraxerol [CPD:C08637]
SOURCE      Quercus salicina blume [TAX:103488]
EFFICACY    Anti-urolithic
COMMENT     Fagaceae (beech family) Quercus salicina mature leaf (dried)
DBLINKS     PubChem: 310920481
///
ENTRY       D10764            Crude     Drug
NAME        Allium chinense bulb (Non-JPS);
            Allii chinensis bulbus
SOURCE      Allium chinense G.Don [TAX:130426]
EFFICACY    Antitussive, Expectorant, Intestinal regulator, Stomachic
COMMENT     Liliaceae (lily family) Allium chinense bulb
DBLINKS     PubChem: 310920482
///
ENTRY       D10765            Crude     Drug
NAME        Panax notoginseng root (Non-JPS);
            Powdered panax notoginseng root (Non-JPS);
            Panacis notoginseng radix
COMPONENT   Ginsenoside Rg1 [CPD:C08946], Ginsenoside Rb1
SOURCE      Panax notoginseng Fen Hwai Chen [TAX:44586]
EFFICACY    Antitumor, Hemostatic
COMMENT     Araliaceae (ginseng family) Panax notoginseng root
DBLINKS     PubChem: 310920483
///
ENTRY       D10766                      Drug
NAME        Osimertinib mesylate (USAN);
            Osimertinib mesilate (JAN);
            Tagrisso (TN)
FORMULA     C28H33N7O2. CH4SO3
EXACT_MASS  595.2577
MOL_WEIGHT  595.713
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EB04
            Product: D10766<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (EGFR mutation positive) [DS:H00014]
TARGET      EGFR* [HSA_VAR:1956v3] [HSA:1956] [KO:K04361]
  NETWORK   N10006  Third-generation tyrosine kinase inhibitor to EGFR mutation
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION Transporter inhibition: ABCG2 [HSA:9429]
DBLINKS     CAS: 1421373-66-1
            PubChem: 310920484
            ChEBI: 90948
ATOM        42
            1   C8y C    15.8155  -13.2242
            2   N5x N    15.8155  -14.6236
            3   C8y C    17.0050  -15.3233
            4   N5x N    18.2645  -14.6236
            5   C8x C    18.2645  -13.2242
            6   C8x C    17.0050  -12.5245
            7   C8y C    14.6003  -12.5262
            8   C8x C    14.6279  -11.1251
            9   N4y N    13.3039  -10.6659
            10  C8y C    12.4581  -11.7832
            11  C8y C    13.2592  -12.9328
            12  C8x C    11.0637  -11.9021
            13  C8x C    10.4694  -13.1690
            14  C8x C    11.2707  -14.3187
            15  C8x C    12.6650  -14.1998
            16  C1a C    12.8886   -9.2966
            17  N1b N    16.9878  -16.7226
            18  C8y C    18.2037  -17.4448
            19  C8x C    18.1866  -18.8219
            20  C8y C    19.3897  -19.5366
            21  C8y C    20.6803  -18.8521
            22  C8x C    20.6274  -17.4750
            23  C8y C    19.4243  -16.7602
            24  O2a O    19.3720  -15.3934
            25  C1a C    20.6720  -14.7043
            26  N1b N    19.3724  -20.9210
            27  C5a C    18.1606  -21.6005
            28  C2b C    16.9914  -20.9059
            29  O5a O    18.1425  -23.0191
            30  C2a C    15.7749  -21.5882
            31  N1c N    21.8239  -19.5735
            32  C1b C    23.0438  -18.8898
            33  C1a C    21.8058  -20.9907
            34  C1b C    24.2317  -19.5961
            35  N1c N    25.4394  -18.9193
            36  C1a C    26.6533  -19.6413
            37  C1a C    25.3871  -17.4925
            38  S4a S    25.1915  -11.9653
            39  O1d O    25.1915  -10.5658
            40  O1d O    25.1915  -13.3647
            41  C1a C    23.7921  -11.9653
            42  O1d O    26.5909  -11.9653
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   11  15 2
            18    9  16 1
            19    3  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   23  24 1
            28   24  25 1
            29   20  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 2
            34   21  31 1
            35   31  32 1
            36   31  33 1
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   35  37 1
            41   38  39 2
            42   38  40 2
            43   38  41 1
            44   38  42 1
///
ENTRY       D10767            Crude     Drug
NAME        Alpinia katumadai seed (Non-JPS);
            Alpiniae katsumadai semen
COMPONENT   Cardamonin, Pinocembrin [CPD:C09827], Alpinetin, Essential oil
SOURCE      Alpinia katsumadai, Alpinia [TAX:94326]
EFFICACY    Carminative, Digestant, Stomachic
COMMENT     Zingiberaceae (ginger family) Alpinia katsumadai seed
DBLINKS     PubChem: 310920485
///
ENTRY       D10768            Crude     Drug
NAME        Bamboo leaf (Non-JPS);
            Phyllostachydis folium
COMPONENT   Friedelin [CPD:C08626], Lupenone [CPD:C16990], Taraxerol [CPD:C08637], epi-Friedelanol [CPD:C17123], Glutinol [CPD:C20188], Glutinone [CPD:C16967]
SOURCE      Phyllostachys nigra var. henonis [TAX:886359], Phyllostachys bambusoides [TAX:35706], Bambusa textilis [TAX:318051], Bambusa emeiensis [TAX:280850]
EFFICACY    Antitussive, Antipyretic, Diuretic
COMMENT     Granineae (grass family) Phyllostachys nigra, Phyllostachys bambusoides, Bambusa textilis, Bambusa emeiensis leaf
DBLINKS     PubChem: 310920486
///
ENTRY       D10769            Crude     Drug
NAME        Melilot (Non-JPS)
COMPONENT   Coumarin [CPD:C05851], Melilotoside [CPD:C05158], Quercetin [CPD:C00389], Kaempferol [CPD:C05903]
SOURCE      Melilotus officinalis [TAX:47083]
EFFICACY    Anti-inflammatory
COMMENT     Leguminosae Melilot aerial part
DBLINKS     PubChem: 310920487
///
ENTRY       D10770                      Drug
NAME        Albutrepenonacog alfa (INN);
            Albutrepenonacog alfa (genetical recombination) (JAN);
            Idelvion (TN)
SEQUENCE    YNSGKLEEFV QGNLERECME EKCSFEEARE VFENTERTTE FWKQYVDGDQ CESNPCLNGG
            SCKDDINSYE CWCPFGFEGK NCELDVTCNI KNGRCEQFCK NSADNKVVCS CTEGYRLAEN
            QKSCEPAVPF PCGRVSVSQT SKLTRAETVF PDVDYVNSTE AETILDNITQ STQSFNDFTR
            VVGGEDAKPG QFPWQVVLNG KVDAFCGGSI VNEKWIVTAA HCVETGVKIT VVAGEHNIEE
            TEHTEQKRNV IRIIPHHNYN AAINKYNHDI ALLELDEPLV LNSYVTPICI ADKEYTNIFL
            KFGSGYVSGW GRVFHKGRSA LVLQYLRVPL VDRATCLRST KFTIYNNMFC AGFHEGGRDS
            CQGDSGGPHV TEVEGTSFLT GIISWGEECA MKGKYGIYTK VSRYVNWIKE KTKLTPVSQT
            SKLTRAETVF PDVDAHKSEV AHRFKDLGEE NFKALVLIAF AQYLQQCPFE DHVKLVNEVT
            EFAKTCVADE SAENCDKSLH TLFGDKLCTV ATLRETYGEM ADCCAKQEPE RNECFLQHKD
            DNPNLPRLVR PEVDVMCTAF HDNEETFLKK YLYEIARRHP YFYAPELLFF AKRYKAAFTE
            CCQAADKAAC LLPKLDELRD EGKASSAKQR LKCASLQKFG ERAFKAWAVA RLSQRFPKAE
            FAEVSKLVTD LTKVHTECCH GDLLECADDR ADLAKYICEN QDSISSKLKE CCEKPLLEKS
            HCIAEVENDE MPADLPSLAA DFVESKDVCK NYAEAKDVFL GMFLYEYARR HPDYSVVLLL
            RLAKTYETTL EKCCAAADPH ECYAKVFDEF KPLVEEPQNL IKQNCELFEQ LGEYKFQNAL
            LVRYTKKVPQ VSTPTLVEVS RNLGKVGSKC CKHPEAKRMP CAEDYLSVVL NQLCVLHEKT
            PVSDRVTKCC TESLVNRRPC FSALEVDETY VPKEFNAETF TFHADICTLS EKERQIKKQT
            ALVELVKHKP KATKEQLKAV MDDFAAFVEK CCKADDKETC FAEEGKKLVA ASQAALGL
            (Disulfide bridge: 18-23, 51-62, 56-71, 73-82, 88-99, 95-109, 111-124, 132-289, 206-222, 336-350, 361-389, 486-495, 508-524, 523-534, 557-602, 601-610, 633-679, 698-712, 711-722, 749-794, 793-802, 825-871, 870-881, 894-910, 909-920, 947-992, 991-1000)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD04
            Chemical structure group: DG00171
            Product (DG00171): D08797<JP/US> D08794<JP> D05201<JP> D10757<JP> D10770<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
INTERACTION  
DBLINKS     CAS: 1357448-54-4
            PubChem: 310920488
///
ENTRY       D10771                      Drug
NAME        Octocog beta (genetical recombination) (JAN)
FORMULA     C11794H18294N3220O3572S89
EXACT_MASS  265034.3988
MOL_WEIGHT  265198.666
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     recombinant factor VIII (BDDrFVIII) [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     PubChem: 312642100
///
ENTRY       D10772                      Drug
NAME        Lascufloxacin hydrochloride (JAN);
            Lasvic (TN)
FORMULA     C21H24F3N3O4. HCl
EXACT_MASS  475.1486
MOL_WEIGHT  475.8891
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Therapeutic category: 6241
            ATC code: J01MA25
            Product: D10772<JP>
EFFICACY    Antibacterial
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 1433857-09-0
            PubChem: 312642101
ATOM        32
            1   N1y N    16.7442  -16.8960
            2   C8y C    17.9409  -16.1921
            3   O2a O    19.1376  -18.3742
            4   C1b C    21.5309  -18.3742
            5   C8y C    19.1376  -16.9664
            6   C8y C    17.9409  -14.7842
            7   C8x C    19.1376  -14.0803
            8   N4y N    21.5309  -16.9664
            9   C8y C    20.3342  -16.2625
            10  C8y C    20.3342  -14.8546
            11  C8y C    21.5309  -14.1507
            12  C8y C    22.7979  -14.8546
            13  C8x C    22.7979  -16.2625
            14  C6a C    23.9946  -14.1507
            15  O6a O    23.9946  -12.8133
            16  O6a O    25.1913  -14.8546
            17  O5x O    21.5309  -12.8133
            18  X   F    16.6738  -14.0803
            19  C1a C    17.9409  -19.0781
            20  C1b C    22.7275  -19.0781
            21  X   F    23.9242  -18.3742
            22  C1x C    15.6180  -16.0513
            23  C1y C    14.4917  -16.8960
            24  C1y C    14.9141  -18.2334
            25  C1x C    16.3219  -18.2334
            26  X   F    14.1397  -19.4301
            27  C1b C    13.2950  -16.1921
            28  N1b N    12.0984  -16.8960
            29  C1y C    10.9017  -16.1921
            30  C1x C     9.4939  -16.1921
            31  C1x C    10.1978  -14.9954
            32  X   Cl   27.7254  -19.5005
BOND        34
            1     2   6 2
            2     6   7 1
            3     7  10 2
            4     3   5 1
            5     8   4 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  13 2
            11   13   8 1
            12   12  14 1
            13    2   1 1
            14   14  15 2
            15   14  16 1
            16   11  17 2
            17    9   5 2
            18    6  18 1
            19    5   2 1
            20    3  19 1
            21    4  20 1
            22   20  21 1
            23    1  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27    1  25 1
            28   24  26 1 #Up
            29   23  27 1 #Up
            30   27  28 1
            31   28  29 1
            32   30  29 1
            33   31  30 1
            34   29  31 1
///
ENTRY       D10773                      Drug
NAME        Atezolizumab (USAN/INN);
            Atezolizumab (genetical recombination) (JAN);
            Tecentriq (TN)
FORMULA     C6446H9902N1706O1998S42
EXACT_MASS  144521.3941
MOL_WEIGHT  144610.5555
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DSWIHWVRQA PGKGLEWVAW ISPYGGSTYY
            ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCARRH WPGGFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYAST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDVS TAVAWYQQKP GKAPKLLIYS ASFLYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YLYHPATFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'138-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FF05
            Product: D10773<JP/US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-L1 antibody
  DISEASE   Urothelial carcinoma [DS:H00022]
            Urothelial carcinoma (PD-L1 expressed) [DS:H00022]
            Non-small cell lung cancer [DS:H00014]
            Breast cancer (PD-L1 expressed, HR negative, HER2 negative) [DS:H00031]
            Small cell lung cancer [DS:H00013]
            Hepatocellular carcinoma [DS:H00048]
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
INTERACTION  
DBLINKS     CAS: 1380723-44-3
            PubChem: 312642102
///
ENTRY       D10774            Mixture   Drug
NAME        Vonoprazan, amoxicillin and metronidazole;
            Vonopion (TN)
COMPONENT   Vonoprazan fumarate [DR:D10466], (Amoxicillin hydrate [DR:D00229] | Amoxicillin [DR:D07452]), Metronidazole [DR:D00409]
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 6199
            ATC code: A02BD15
            Product: D10774<JP>
EFFICACY    Antibacterial
COMMENT     Vonoprazan is metabolized by CYP3A4 with some contribution from CYP2B6, CYP2C19 and CYP2D6.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2B6 [HSA:1555], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 313046632
///
ENTRY       D10775            Mixture   Drug
NAME        Vonoprazan, amoxicillin and clarithromycin;
            Vonosap (TN);
            Voquenza (TN)
COMPONENT   Vonoprazan fumarate [DR:D10466], (Amoxicillin hydrate [DR:D00229] | Amoxicillin [DR:D07452]), Clarithromycin [DR:D00276]
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 6199
            ATC code: A02BD14
            Product: D10775<JP/US>
EFFICACY    Antibacterial
  DISEASE   Helicobacter pylori infection [DS:H00320]
COMMENT     Vonoprazan is metabolized by CYP3A4 with some contribution from CYP2B6, CYP2C19 and CYP2D6.
            Clarithromycin is an inhibitor and a substrate of CYP3A4, and it is an inhibitor of P-gp.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2B6 [HSA:1555], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 313046633
///
ENTRY       D10776                      Drug
NAME        Obiltoxaximab (USAN/INN);
            Anthim (TN)
FORMULA     C6444H9994N1734O2022S44
EXACT_MASS  145430.0222
MOL_WEIGHT  145519.5678
SEQUENCE    (Heavy chain)
            QVQLQQSGPE LKKPGASVKV SCKDSGYAFS SSWMNWVRQA PGQGLEWIGR IYPGDGDTNY
            NGKFQGRVTI TADKSSSTAY MELSSLRSED TAVYFCARSG LLRYAMDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDIR NYLNWYQQKP GKAVKLLIYY TSRLLPGVPS
            RFSGSGSGTD YSLTISSQEQ EDIGTYFCQQ GNTLPWTFGQ GTKVEIRRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      ATC code: J06BC04
            Product: D10776<US>
EFFICACY    Anti-anthrax, Antitoxin
  DISEASE   Inhalational anthrax [DS:H00328]
COMMENT     Monoclonal antibody
            Treatment of exposure to Bacillus anthracis spores
TARGET      protective antigen (PA) [KO:K11030]
DBLINKS     CAS: 1351337-07-9
            PubChem: 313046634
///
ENTRY       D10777                      Drug
NAME        Daratumumab (USAN);
            Daratumumab (genetical recombination) (JAN);
            Darzalex (TN)
FORMULA     C6466H9996N1724O2010S42
EXACT_MASS  145300.124
MOL_WEIGHT  145389.6292
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAVSGFTFN SFAMSWVRQA PGKGLEWVSA ISGSGGGTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYFCAKDK ILWFGEPVFD YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134, L'194)
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            ATC code: L01FC01
            Product: D10777<JP/US>
            Product (mixture): D11967<JP/US>
EFFICACY    Antineoplastic, Anti-CD38 antibody
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Monoclonal antibody
TARGET      CD38 [HSA:952] [KO:K01242]
INTERACTION  
DBLINKS     CAS: 945721-28-8
            PubChem: 313046635
///
ENTRY       D10778            Mixture   Drug
NAME        Elbasvir and grazoprevir;
            Zepatier (TN)
COMPONENT   Elbasvir [DR:D10625], (Grazoprevir hydrate [DR:D10639] | Grazoprevir [DR:D11565])
CLASS       Antiviral
             DG03198  Anti-HCV agent
REMARK      ATC code: J05AP54
            Product: D10778<US>
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C [DS:H00413]
COMMENT     treatment of chronic hepatitis C virus (HCV) genotypes 1 or 4 infection
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
            HCV NS5A [KO:K22275]
DBLINKS     PubChem: 313046636
            ChEBI: 132973
///
ENTRY       D10779            Mixture   Drug
NAME        Ceftazidime and avibactam;
            Avycaz (TN);
            Zavicefta (TN)
  ABBR      CZA
COMPONENT   (Ceftazidime hydrate [DR:D00921] | Ceftazidime [DR:D07654]), Avibactam sodium [DR:D10340]
REMARK      ATC code: J01DD52
            Product: D10779<US>
EFFICACY    Antibacterial
INTERACTION  
DBLINKS     PubChem: 313046637
///
ENTRY       D10780                      Drug
NAME        Perampanel hydrate (JAN);
            Fycompa (TN)
FORMULA     (C23H15N3O)3. 4H2O
EXACT_MASS  1119.4068
MOL_WEIGHT  1120.2152
CLASS       Neuropsychiatric agent
             DG03199  Antiepileptic agent
              DG01569  AMPA receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 1139
            ATC code: N03AX22
            Chemical structure group: DG01901
            Product (DG01901): D10780<JP/US>
EFFICACY    Antiepileptic, AMPA receptor antagonist
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1571982-04-1
            PubChem: 313046638
ATOM        85
            1   C8x C    13.7779  -12.3092
            2   C8x C    13.7779  -13.7079
            3   C8y C    15.0367  -14.4073
            4   C8y C    16.2257  -13.7079
            5   C8x C    16.2257  -12.3092
            6   C8x C    15.0367  -11.6098
            7   C8y C    17.4846  -14.4772
            8   C8x C    17.4846  -15.8760
            9   C8y C    18.6735  -16.5754
            10  C8x C    19.8625  -15.8760
            11  N4y N    19.8625  -14.4772
            12  C8y C    18.6735  -13.7779
            13  C3b C    15.0367  -15.8760
            14  N3a N    15.0367  -17.2748
            15  C8y C    21.1214  -13.7779
            16  C8x C    22.3103  -14.4073
            17  C8x C    23.4993  -13.7079
            18  C8x C    23.4993  -12.3092
            19  C8x C    22.3103  -11.6098
            20  C8x C    21.1214  -12.3092
            21  C8y C    18.6735  -17.9742
            22  N5x N    17.4846  -18.6036
            23  C8x C    17.4846  -20.0024
            24  C8x C    18.6735  -20.7018
            25  C8x C    19.8625  -20.0723
            26  C8x C    19.8625  -18.6735
            27  O5x O    18.6735  -12.3092
            28  O0  O    28.7700  -17.1500
            29  C8x C    13.7779  -12.3092
            30  C8x C    13.7779  -13.7079
            31  C8y C    15.0367  -14.4073
            32  C8y C    16.2257  -13.7079
            33  C8x C    16.2257  -12.3092
            34  C8x C    15.0367  -11.6098
            35  C8y C    17.4846  -14.4772
            36  C8x C    17.4846  -15.8760
            37  C8y C    18.6735  -16.5754
            38  C8x C    19.8625  -15.8760
            39  N4y N    19.8625  -14.4772
            40  C8y C    18.6735  -13.7779
            41  O5x O    18.6735  -12.3092
            42  C8y C    21.1214  -13.7779
            43  C8x C    22.3103  -14.4073
            44  C8x C    23.4993  -13.7079
            45  C8x C    23.4993  -12.3092
            46  C8x C    22.3103  -11.6098
            47  C8x C    21.1214  -12.3092
            48  C8y C    18.6735  -17.9742
            49  N5x N    17.4846  -18.6036
            50  C8x C    17.4846  -20.0024
            51  C8x C    18.6735  -20.7018
            52  C8x C    19.8625  -20.0723
            53  C8x C    19.8625  -18.6735
            54  C3b C    15.0367  -15.8760
            55  N3a N    15.0367  -17.2748
            56  C8x C    13.7779  -12.3092
            57  C8x C    13.7779  -13.7079
            58  C8y C    15.0367  -14.4073
            59  C8y C    16.2257  -13.7079
            60  C8x C    16.2257  -12.3092
            61  C8x C    15.0367  -11.6098
            62  C8y C    17.4846  -14.4772
            63  C8x C    17.4846  -15.8760
            64  C8y C    18.6735  -16.5754
            65  C8x C    19.8625  -15.8760
            66  N4y N    19.8625  -14.4772
            67  C8y C    18.6735  -13.7779
            68  O5x O    18.6735  -12.3092
            69  C8y C    21.1214  -13.7779
            70  C8x C    22.3103  -14.4073
            71  C8x C    23.4993  -13.7079
            72  C8x C    23.4993  -12.3092
            73  C8x C    22.3103  -11.6098
            74  C8x C    21.1214  -12.3092
            75  C8y C    18.6735  -17.9742
            76  N5x N    17.4846  -18.6036
            77  C8x C    17.4846  -20.0024
            78  C8x C    18.6735  -20.7018
            79  C8x C    19.8625  -20.0723
            80  C8x C    19.8625  -18.6735
            81  C3b C    15.0367  -15.8760
            82  N3a N    15.0367  -17.2748
            83  O0  O    28.7700  -17.1500
            84  O0  O    28.7700  -17.1500
            85  O0  O    28.7700  -17.1500
BOND        90
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    3  13 1
            15   13  14 3
            16   11  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23    9  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   12  27 2
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   29  34 1
            37   32  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 1
            43   35  40 1
            44   31  54 1
            45   54  55 3
            46   39  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   42  47 1
            53   37  48 1
            54   48  49 2
            55   49  50 1
            56   50  51 2
            57   51  52 1
            58   52  53 2
            59   48  53 1
            60   40  41 2
            61   56  57 2
            62   57  58 1
            63   58  59 2
            64   59  60 1
            65   60  61 2
            66   56  61 1
            67   59  62 1
            68   62  63 2
            69   63  64 1
            70   64  65 2
            71   65  66 1
            72   66  67 1
            73   62  67 1
            74   58  81 1
            75   81  82 3
            76   66  69 1
            77   69  70 2
            78   70  71 1
            79   71  72 2
            80   72  73 1
            81   73  74 2
            82   69  74 1
            83   64  75 1
            84   75  76 2
            85   76  77 1
            86   77  78 2
            87   78  79 1
            88   79  80 2
            89   75  80 1
            90   67  68 2
BRACKET     1    13.0900  -21.2100   13.0900  -10.9900
            1    23.9400  -10.9900   23.9400  -21.2100
            1  3
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  27  15  16  17
            1   18  19  20  21  22  23  24  25  26  13  14
  REPEAT    1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
            1   61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76
            1   77  78  79  80  81  82
            2    26.6000  -18.1300   26.6000  -16.1700
            2    29.8900  -16.1700   29.8900  -18.1300
            2  4
  ORIGINAL  2   28
  REPEAT    2   83  84  85
///
ENTRY       D10781                      Drug
NAME        Deoxycholic acid (NF/INN);
            Kybella (TN)
FORMULA     C24H40O4
EXACT_MASS  392.2927
MOL_WEIGHT  392.572
REMARK      Same as: C04483
            ATC code: D11AX24
            Product: D10781<US>
EFFICACY    Choleretic, Cytolytic
COMMENT     Bile acid
            Reduction of localized subcutaneous fat deposits
            Improvement in the appearance of moderate to severe convexity or fullness associated with submental fat
DBLINKS     CAS: 83-44-3
            PubChem: 313046639
            PDB-CCD: DXC
ATOM        28
            1   C1y C    18.0899  -18.1600
            2   C1y C    19.2819  -17.5290
            3   C1y C    16.8979  -17.4589
            4   C1x C    18.0899  -19.4922
            5   C1z C    19.2819  -16.0565
            6   C1x C    21.5957  -17.5290
            7   C1z C    15.7060  -18.1600
            8   C1x C    16.8979  -16.0565
            9   C1x C    16.8979  -20.1934
            10  C1y C    20.4739  -15.4255
            11  C1y C    18.0899  -15.3554
            12  C1a C    19.2118  -14.7945
            13  C1x C    21.6658  -16.1267
            14  C1y C    15.7060  -19.4922
            15  C1x C    14.5140  -17.4589
            16  C1a C    15.7060  -16.7577
            17  C1c C    20.4739  -13.6726
            18  O1a O    18.1600  -14.0933
            19  C1x C    14.5140  -20.1934
            20  C1x C    13.2519  -18.1600
            21  C1b C    21.7359  -12.9714
            22  C1a C    19.3520  -12.5509
            23  C1y C    13.2519  -19.4922
            24  C1b C    22.8578  -13.6726
            25  O1a O    12.0599  -20.1934
            26  C6a C    24.0498  -13.0416
            27  O6a O    25.2417  -13.7427
            28  O6a O    24.0498  -11.6392
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   11  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   21  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28    8  11 1
            29    9  14 1
            30   10  13 1
            31   20  23 1
///
ENTRY       D10782            Crude     Drug
NAME        Hedysarum root (JP18);
            Hedysari radix
SOURCE      Hedysarum polybotrys [TAX:119828]
REMARK      Therapeutic category: 5100
            Product: D10782<JP>
EFFICACY    Analeptic, Anhidrotic, Diuretic
COMMENT     Hedysarum root
DBLINKS     PubChem: 313046640
///
ENTRY       D10783            Crude     Drug
NAME        Zanthoxylum peel (Non-JPS);
            Zanthoxyli pericarpium
SOURCE      Zanthoxylum bungeanum maximowicz [TAX:328401], Zanthoxylum armatum de candolle [TAX:67938]
EFFICACY    Stomachic
DBLINKS     PubChem: 313046641
///
ENTRY       D10784            Crude     Drug
NAME        Bamboo sap (Non-JPS);
            Phyllostachydis succus
SOURCE      Phyllostachys nigra var. henonis [TAX:886359], Phyllostachys bambusoides [TAX:35706]
EFFICACY    Antitussive, Expectorant
DBLINKS     PubChem: 313046642
///
ENTRY       D10785            Crude     Drug
NAME        Dried egg yoak powder (Non-JPS);
            Vitellus
SOURCE      Gallus gallus Brisson [TAX:9031]
EFFICACY    Antispasmodic, Blood replenishment
DBLINKS     PubChem: 313046643
///
ENTRY       D10786            Crude     Drug
NAME        Plum bark (Non-JPS);
            Pruni salicinae cortex
EFFICACY    Analgesic, Anti-inflammatory, Sedative
COMMENT     Japanese plum bark or root bark
DBLINKS     PubChem: 313046644
///
ENTRY       D10787                      Drug
NAME        Daunorubicin citrate;
            Daunoxome (TN)
FORMULA     C27H29NO10. C6H8O7
EXACT_MASS  719.2061
MOL_WEIGHT  719.6434
CLASS       Antineoplastic
             DG01682  Anthracycline antineoplastic
             DG01529  Topoisomerase inhibitor
              DG01527  Topoisomerase II inhibitor
REMARK      ATC code: L01DB02
            Chemical structure group: DG00697
            Product (DG00697): D01264<JP/US>
EFFICACY    Antineoplastic, Topoisomerase II inhibitor
COMMENT     Treatment of advanced HIV-associated Kaposi's sarcoma
TARGET      TOP2 [HSA:7153 7155] [KO:K03164]
INTERACTION  
DBLINKS     CAS: 371770-68-2
            PubChem: 313046645
ATOM        51
            1   C8x C    11.9537  -13.3518
            2   C8x C    11.9537  -14.7499
            3   C8y C    13.1421  -15.4489
            4   C8y C    14.4003  -14.7499
            5   C8y C    14.4003  -13.3518
            6   C8x C    13.1421  -12.6527
            7   C5x C    15.5887  -15.4489
            8   C8y C    16.7771  -14.7499
            9   C8y C    16.7771  -13.3518
            10  C5x C    15.5887  -12.6527
            11  C8y C    18.0354  -15.4489
            12  C8y C    19.2238  -14.7499
            13  C8y C    19.2238  -13.3518
            14  C8y C    18.0354  -12.6527
            15  C1y C    20.4121  -15.4489
            16  C1x C    21.6704  -14.7499
            17  C1z C    21.6704  -13.3518
            18  C1x C    20.4121  -12.6527
            19  O2a O    13.1421  -16.8470
            20  C1a C    11.9537  -17.5461
            21  O5x O    15.5887  -16.8470
            22  O5x O    15.5887  -11.2546
            23  O1a O    18.0354  -11.2546
            24  O1a O    18.0354  -16.8470
            25  O2a O    20.4121  -16.8470
            26  C1y C    21.6005  -17.5461
            27  C5a C    22.8588  -12.6527
            28  C1a C    24.0472  -13.3518
            29  O5a O    22.8588  -11.2546
            30  O1a O    22.8588  -14.2605
            31  C1x C    21.6005  -18.9441
            32  C1y C    22.8588  -19.6432
            33  C1y C    24.0472  -18.9441
            34  C1y C    24.0472  -17.5461
            35  O2x O    22.8588  -16.8470
            36  N1a N    22.8588  -21.0413
            37  C1a C    25.2356  -16.8470
            38  O1a O    25.2356  -19.6432
            39  C6a C    30.2648  -16.0461
            40  C1b C    31.4561  -16.7469
            41  O6a O    29.0035  -16.7469
            42  O6a O    30.2648  -14.6446
            43  C1d C    32.6473  -16.0461
            44  C1b C    33.8386  -16.7469
            45  C6a C    33.8386  -18.1483
            46  O6a O    32.5772  -18.9191
            47  O6a O    35.0298  -18.8491
            48  C6a C    33.3480  -14.8549
            49  O6a O    32.6473  -13.6636
            50  O6a O    34.7495  -14.8549
            51  O1a O    31.9466  -14.8549
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   27  29 2
            33   17  30 1 #Down
            34   26  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   26  35 1
            40   32  36 1 #Up
            41   34  37 1 #Up
            42   33  38 1 #Up
            43   39  40 1
            44   39  41 1
            45   39  42 2
            46   40  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 2
            50   45  47 1
            51   43  48 1
            52   48  49 1
            53   48  50 2
            54   43  51 1
///
ENTRY       D10788            Mixture   Drug
NAME        Maxacalcitol and betamethasone butyrate propionate;
            Marduox (TN)
COMPONENT   Maxacalcitol [DR:D01098], Betamethasone butyrate propionate [DR:D02032]
REMARK      Therapeutic category: 2699
            Product: D10788<JP>
EFFICACY    Antipsoriatic
INTERACTION  
DBLINKS     PubChem: 313369437
///
ENTRY       D10789                      Drug
NAME        Encenicline hydrochloride hydrate (JAN);
            Encenicline hydrochloride monohydrate
FORMULA     C16H17ClN2OS. HCl. H2O
EXACT_MASS  374.0623
MOL_WEIGHT  375.3132
REMARK      Chemical structure group: DG01852
EFFICACY    Antipsychotic, Nootropic, Nicotinic acetylcholine receptor partial agonist
COMMENT     Treatment of cognitive disorders
TARGET      CHRNA7 [HSA:1139] [KO:K04809]
DBLINKS     CAS: 1350343-61-1
            PubChem: 319902613
ATOM        23
            1   C1x C    23.2460  -14.8907
            2   C1y C    21.0689  -18.0511
            3   C8x C    12.7107  -16.1547
            4   C8x C    12.7107  -17.4892
            5   C8x C    13.8345  -18.1915
            6   C8y C    15.0285  -17.4892
            7   C8y C    15.0285  -16.1547
            8   C8y C    13.8345  -15.4523
            9   X   Cl   13.8345  -14.1881
            10  C8x C    16.3630  -17.9106
            11  C8y C    17.0654  -16.9273
            12  C5a C    18.3999  -16.9273
            13  N1b N    19.5237  -18.0511
            14  O5a O    18.9618  -15.5928
            15  S2x S    16.3630  -15.7333
            16  C1x C    21.7713  -16.9273
            17  N1y N    23.2460  -16.4356
            18  C1y C    22.6141  -17.4892
            19  C1x C    24.5105  -17.1380
            20  C1x C    24.1593  -18.1915
            21  C1x C    22.6141  -15.8737
            22  X   Cl   26.6700  -15.5400
            23  O0  O    27.1600  -17.8500
BOND        24
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     8   9 1
            8     6  10 1
            9    11  12 1
            10   12  13 1
            11   12  14 2
            12   10  11 2
            13   11  15 1
            14    7  15 1
            15    2  13 1 #Up
            16    2  16 1
            17   16  17 1
            18    2  18 1
            19   17  19 1
            20   18  20 1
            21   19  20 1
            22    1  17 1
            23   18  21 1
            24    1  21 1
///
ENTRY       D10790                      Drug
NAME        Mirogabalin besylate (USAN);
            Mirogabalin besilate (JAN)
FORMULA     C12H19NO2. C6H6O3S
EXACT_MASS  367.1453
MOL_WEIGHT  367.4598
REMARK      Therapeutic category: 1190
            ATC code: N02BG11
            Chemical structure group: DG02947
            Product (DG02947): D10790<JP>
EFFICACY    Pain relief
COMMENT     Treatment of fibromyalgia
TARGET      CACNA2D1 [HSA:781] [KO:K04858]
            CACNA2D2 [HSA:9254] [KO:K04859]
INTERACTION  
DBLINKS     CAS: 1138245-21-2
            PubChem: 315431339
ATOM        25
            1   C1y C    14.5600  -17.2200
            2   C1y C    14.5600  -15.8200
            3   C1x C    15.9600  -15.8200
            4   C1z C    15.9600  -17.2200
            5   C2x C    13.2300  -17.6400
            6   C2y C    12.3900  -16.5200
            7   C1x C    13.2300  -15.4000
            8   C1b C    10.9900  -16.5200
            9   C1a C    10.2900  -15.3300
            10  C1b C    17.1500  -17.9200
            11  C6a C    18.3400  -17.2200
            12  O6a O    19.5300  -17.9200
            13  O6a O    18.3400  -15.8200
            14  C1b C    15.9600  -18.6200
            15  N1a N    17.1500  -19.3200
            16  C8x C    22.3300  -17.7100
            17  C8x C    22.3300  -19.1100
            18  C8x C    23.5200  -19.8100
            19  C8x C    24.7800  -19.1100
            20  C8x C    24.7800  -17.7100
            21  C8y C    23.5200  -17.0100
            22  S4a S    23.5200  -15.6100
            23  O1d O    24.9200  -15.6100
            24  O1d O    22.1200  -15.6100
            25  O1d O    23.5200  -14.2100
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     2   7 1
            9     6   8 1
            10    8   9 1
            11   10   4 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    4  14 1 #Up
            16   14  15 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   21  22 1
            24   22  23 2
            25   22  24 2
            26   22  25 1
///
ENTRY       D10791                      Drug
NAME        Nusinersen sodium (JAN);
            Spinraza (TN)
FORMULA     C234H323N61O128P17S17.17Na
EXACT_MASS  7495.9693
MOL_WEIGHT  7500.8854
REMARK      Therapeutic category: 1190
            ATC code: M09AX07
            Chemical structure group: DG02002
            Product (DG02002): D10791<JP/US>
EFFICACY    Translation inhibitor
  DISEASE   Spinal muscular atrophy [DS:H00455]
COMMENT     Antisense oligonucleotide
            Treatment of spinal muscular atrophy
TARGET      SMN2 [HSA:6607] [KO:K13129] (pre-mRNA intron7)
DBLINKS     PubChem: 315431340
///
ENTRY       D10792            Mixture   Drug
NAME        Adapalene and benzoyl peroxide;
            Epiduo (TN)
COMPONENT   Adapalene [DR:D01112], Benzoyl peroxide [DR:D03093]
REMARK      Therapeutic category: 2699
            ATC code: D10AD53 D10AE51
            Product: D10792<JP/US>
EFFICACY    Anti-acne
  DISEASE   Acne vulgaris [DS:H01445]
DBLINKS     PubChem: 316933528
///
ENTRY       D10793            Mixture   Drug
NAME        Sodium picosulfate hydrate, magnesium oxide and citric acid, anhydrous;
            Picoprep (TN);
            Prepopik (TN);
            Clenpiq (TN)
COMPONENT   Sodium picosulfate hydrate [DR:D01612], Magnesium oxide [DR:D01167], Citric acid, anhydrous [DR:D00037]
REMARK      Therapeutic category: 7990
            ATC code: A06AB58
            Product: D10793<JP/US>
EFFICACY    Laxative
COMMENT     Cleansing of the colon as a preparation for colonoscopy
INTERACTION  
DBLINKS     PubChem: 316933529
///
ENTRY       D10794                      Drug
NAME        Patisiran sodium (JAN);
            Onpattro (TN)
FORMULA     C412H480N148O290P40.40Na
EXACT_MASS  14297.2775
MOL_WEIGHT  14303.5785
SEQUENCE    RNA: auggaauacu cuugguuact t
            complex with RNA: guaaccaaga guauuccaut t
  TYPE      Nucleotide
REMARK      Therapeutic category: 1290
            ATC code: N07XX12
            Chemical structure group: DG02955
            Product (DG02955): D10794<JP/US>
EFFICACY    Gene expression regulator, Prealbumin expression inhibitor
  DISEASE   Hereditary transthyretin-mediated amyloidosis [DS:H00845]
COMMENT     RNA interference (RNAi) drug
            Treatment of hereditary ATTR amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731] (mRNA)
DBLINKS     CAS: 1386913-72-9
            PubChem: 316933530
///
ENTRY       D10795                      Drug
NAME        Elobixibat hydrate (JAN);
            Goofice (TN)
FORMULA     C36H45N3O7S2. H2O
EXACT_MASS  713.2805
MOL_WEIGHT  713.9037
CLASS       Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 2359
            Chemical structure group: DG01924
            Product (DG01924): D10795<JP>
EFFICACY    Laxative, Bile acid transporter (ASBT/IBAT) inhibitor
COMMENT     Treatment of chronic idiopathic constipation
TARGET      SLC10A2 (ASBT, IBAT) [HSA:6555] [KO:K14342]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 316933531
ATOM        49
            1   C8y C    20.1600  -15.5400
            2   S2x S    19.0400  -14.6300
            3   C1x C    17.7100  -14.9800
            4   C1z C    17.0800  -16.2400
            5   C8y C    20.1600  -16.9400
            6   C1x C    17.7100  -17.5000
            7   N1y N    19.0400  -17.7800
            8   C8x C    21.3500  -17.6400
            9   C8y C    22.6100  -16.9400
            10  C8y C    22.6100  -15.5400
            11  C8x C    21.3500  -14.8400
            12  S2a S    23.8000  -17.6400
            13  C1a C    24.9900  -16.9400
            14  O2a O    23.8000  -14.8400
            15  C1b C    24.9900  -15.5400
            16  C5a C    26.1800  -14.8400
            17  N1b N    27.3700  -15.5400
            18  O5a O    26.1800  -13.4400
            19  C1c C    28.5600  -14.8400
            20  C8y C    29.7500  -15.5400
            21  C5a C    28.5600  -13.4400
            22  N1b N    29.7500  -12.7400
            23  O5a O    27.3700  -12.7400
            24  C1b C    30.9400  -13.4400
            25  C6a C    32.1300  -12.7400
            26  O6a O    33.3200  -13.4400
            27  O6a O    32.1300  -11.3400
            28  C8x C    29.7500  -16.9400
            29  C8x C    31.0100  -17.6400
            30  C8x C    32.2000  -16.9400
            31  C8x C    32.2000  -15.5400
            32  C8x C    31.0100  -14.8400
            33  C8y C    19.3200  -19.1800
            34  C8x C    18.1300  -19.8800
            35  C8x C    18.1300  -21.2800
            36  C8x C    19.3200  -21.9800
            37  C8x C    20.5800  -21.2800
            38  C8x C    20.5800  -19.8800
            39  O3c O    20.0299  -13.6401
            40  O3c O    18.0501  -13.6401
            41  C1b C    16.0901  -15.2501
            42  C1b C    16.0901  -17.2299
            43  C1b C    14.7446  -15.6106
            44  C1b C    13.7673  -14.6330
            45  C1a C    12.4369  -14.9894
            46  C1b C    14.7446  -16.8694
            47  C1b C    13.7673  -17.8470
            48  C1a C    12.4369  -17.4906
            49  O0  O    28.8400  -21.4200
BOND        51
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    9  12 1
            14   12  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   19  21 1 #Up
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   20  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   20  32 1
            35    7  33 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  33 2
            41   33  34 1
            42    2  39 2
            43    2  40 2
            44    4  41 1
            45    4  42 1
            46   41  43 1
            47   43  44 1
            48   44  45 1
            49   42  46 1
            50   46  47 1
            51   47  48 1
///
ENTRY       D10796                      Drug
NAME        Elobixibat (USAN/INN)
FORMULA     C36H45N3O7S2
EXACT_MASS  695.2699
MOL_WEIGHT  695.8884
CLASS       Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Chemical structure group: DG01924
            Product (DG01924): D10795<JP>
EFFICACY    Laxative, Bile acid transporter (ASBT/IBAT) inhibitor
COMMENT     Treatment of chronic idiopathic constipation
TARGET      SLC10A2 (ASBT, IBAT) [HSA:6555] [KO:K14342]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     CAS: 439087-18-0
            PubChem: 316933532
ATOM        48
            1   C8y C    15.9215  -15.0835
            2   S2x S    14.8042  -14.1757
            3   C1x C    13.4774  -14.5248
            4   C1z C    12.8489  -15.7818
            5   C8y C    15.9215  -16.4801
            6   C1x C    13.4774  -17.0388
            7   N1y N    14.8042  -17.3181
            8   C8x C    17.1086  -17.1784
            9   C8y C    18.3655  -16.4801
            10  C8y C    18.3655  -15.0835
            11  C8x C    17.1086  -14.3852
            12  S2a S    19.5527  -17.1784
            13  C1a C    20.7398  -16.4801
            14  O2a O    19.5527  -14.3852
            15  C1b C    20.7398  -15.0835
            16  C5a C    21.9269  -14.3852
            17  N1b N    23.1141  -15.0835
            18  O5a O    21.9269  -12.9886
            19  C1c C    24.3012  -14.3852
            20  C8y C    25.4883  -15.0835
            21  C5a C    24.3012  -12.9886
            22  N1b N    25.4883  -12.2204
            23  O5a O    23.1141  -12.2204
            24  C1b C    26.6754  -12.9886
            25  C6a C    27.8626  -12.2204
            26  O6a O    29.0497  -12.9886
            27  O6a O    27.8626  -10.8238
            28  C8x C    25.4883  -16.4801
            29  C8x C    26.7453  -17.1784
            30  C8x C    27.9324  -16.4801
            31  C8x C    27.9324  -15.0835
            32  C8x C    26.7453  -14.3852
            33  C8y C    15.0835  -18.7147
            34  C8x C    13.8964  -19.4130
            35  C8x C    13.8964  -20.8096
            36  C8x C    15.0835  -21.5079
            37  C8x C    16.3405  -20.8096
            38  C8x C    16.3405  -19.4130
            39  O3c O    15.7818  -13.1282
            40  O3c O    13.8265  -13.1282
            41  C1b C    11.8014  -14.7343
            42  C1b C    11.8014  -16.7594
            43  C1b C    10.4746  -15.1533
            44  C1b C     9.4970  -14.1757
            45  C1a C     8.1702  -14.5248
            46  C1b C    10.4746  -16.4103
            47  C1b C     9.4970  -17.3879
            48  C1a C     8.1702  -17.0388
BOND        51
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    9  12 1
            14   12  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   19  21 1 #Up
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   20  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   20  32 1
            35    7  33 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  33 2
            41   33  34 1
            42    2  39 2
            43    2  40 2
            44    4  41 1
            45    4  42 1
            46   41  43 1
            47   43  44 1
            48   44  45 1
            49   42  46 1
            50   46  47 1
            51   47  48 1
///
ENTRY       D10797                      Drug
NAME        Copanlisib hydrochloride (USAN)
FORMULA     C23H28N8O4. 2HCl
EXACT_MASS  552.1767
MOL_WEIGHT  553.4415
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EM02
            Chemical structure group: DG01926
            Product (DG01926): D10798<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CA [HSA:5290] [KO:K00922]
            PIK3CD [HSA:5293] [KO:K00922]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP1A1 [HSA:1543]
INTERACTION  
DBLINKS     CAS: 1402152-13-9
            PubChem: 316933533
            ChEBI: 173081
ATOM        37
            1   N5x N    12.1800  -16.3800
            2   C8y C    12.1800  -17.7800
            3   C8y C    13.3700  -18.4800
            4   C8y C    14.6300  -17.7800
            5   N4y N    14.6300  -16.3800
            6   C8y C    13.3700  -15.6800
            7   N2x N    15.9600  -18.2000
            8   C1x C    16.7300  -17.0800
            9   C1x C    15.9600  -15.9600
            10  C8y C    10.9900  -18.4800
            11  C8y C    10.9900  -19.8800
            12  C8x C    12.1800  -20.5800
            13  C8x C    13.3700  -19.8800
            14  O2a O     9.8000  -17.7800
            15  C1a C     8.6100  -18.4800
            16  O2a O     9.8000  -20.5800
            17  C1b C     8.6100  -19.8800
            18  C1b C     7.4200  -20.5800
            19  C1b C     6.2300  -19.8800
            20  N1y N     5.0400  -20.5800
            21  C1x C     3.8500  -19.8800
            22  C1x C     2.5900  -20.5800
            23  O2x O     2.5900  -21.9800
            24  C1x C     3.7800  -22.6800
            25  C1x C     5.0400  -21.9800
            26  N1b N    13.3700  -14.2800
            27  C5a C    12.1800  -13.5800
            28  C8y C    10.9900  -14.2800
            29  O5a O    12.1800  -12.1800
            30  C8x C     9.8000  -13.5800
            31  N5x N     8.5400  -14.2800
            32  C8y C     8.5400  -15.6800
            33  N5x N     9.7300  -16.3800
            34  C8x C    10.9900  -15.6800
            35  N1a N     7.3500  -16.3800
            36  X   Cl   20.0900  -16.4500
            37  X   Cl   20.0900  -18.4100
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    2  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    3  13 2
            16   10  14 1
            17   14  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    6  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   28  34 1
            39   32  35 1
///
ENTRY       D10798                      Drug
NAME        Copanlisib hydrochloride hydrate (JAN);
            Aliqopa (TN)
FORMULA     C23H28N8O4. 2HCl. xH2O
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EM02
            Chemical structure group: DG01926
            Product (DG01926): D10798<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
  DISEASE   Follicular lymphoma [DS:H01613]
TARGET      PIK3CA [HSA:5290] [KO:K00922]
            PIK3CD [HSA:5293] [KO:K00922]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP1A1 [HSA:1543]
INTERACTION  
DBLINKS     PubChem: 316933534
ATOM        38
            1   N5x N    19.5187  -15.1112
            2   C8y C    19.5187  -16.5104
            3   C8y C    20.7080  -17.2100
            4   C8y C    21.9672  -16.5104
            5   N4y N    21.9672  -15.1112
            6   C8y C    20.7080  -14.4116
            7   N2x N    23.2965  -16.9302
            8   C1x C    24.0660  -15.8108
            9   C1x C    23.2965  -14.6915
            10  C8y C    18.3294  -17.2100
            11  C8y C    18.3294  -18.6092
            12  C8x C    19.5187  -19.3088
            13  C8x C    20.7080  -18.6092
            14  O2a O    17.1400  -16.5104
            15  C1a C    15.8808  -17.2100
            16  O2a O    17.1400  -19.3088
            17  C1b C    15.8808  -18.6092
            18  C1b C    14.6915  -19.3088
            19  C1b C    13.5022  -18.6092
            20  N1y N    12.3128  -19.3088
            21  C1x C    11.1235  -18.6092
            22  C1x C     9.8643  -19.3088
            23  O2x O     9.8643  -20.7080
            24  C1x C    11.0536  -21.4076
            25  C1x C    12.3128  -20.7080
            26  N1b N    20.7080  -13.0124
            27  C5a C    19.5187  -12.3128
            28  C8y C    18.3294  -13.0124
            29  O5a O    19.5187  -10.9137
            30  C8x C    17.1400  -12.3128
            31  N5x N    15.8108  -13.0124
            32  C8y C    15.8108  -14.4116
            33  N5x N    17.0701  -15.1112
            34  C8x C    18.3294  -14.4116
            35  N1a N    14.6215  -15.1112
            36  X   Cl   27.4241  -15.1812
            37  X   Cl   27.4241  -17.1400
            38  O0  O    26.8800  -20.4400
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    2  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    3  13 2
            16   10  14 1
            17   14  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    6  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   28  34 1
            39   32  35 1
BRACKET     1    24.7800  -21.2800   24.7800  -19.4600
            1    27.7200  -19.4600   27.7200  -21.2800
            1  x
  ORIGINAL  1   38
  REPEAT    1 
///
ENTRY       D10799                      Drug
NAME        Brilliant blue G (JAN);
            Tissueblue (TN)
FORMULA     C47H48N3O7S2. Na
EXACT_MASS  853.2831
MOL_WEIGHT  854.0197
REMARK      Product: D10799<US>
EFFICACY    Neuroprotectant
COMMENT     Brilliant blue G is a disclosing agent indicated to selectively stain the internal limiting membrane (ILM)
TARGET      P2RX7 [HSA:5027] [KO:K05220]
DBLINKS     CAS: 6104-58-1
            PubChem: 316933535
ATOM        60
            1   C2c C    20.5800  -17.7100
            2   C2y C    21.7924  -18.4100
            3   C8y C    19.3676  -18.4100
            4   C8y C    20.5800  -16.3100
            5   C8x C    21.7924  -15.6100
            6   C8x C    21.7924  -14.2100
            7   C8y C    20.5800  -13.5100
            8   C8x C    19.3676  -14.2100
            9   C8x C    19.3676  -15.6100
            10  N1b N    20.5800  -12.1100
            11  C8y C    21.7924  -11.4100
            12  C8x C    22.9879  -12.1004
            13  C8x C    24.2004  -11.4005
            14  C8y C    24.2006  -10.0005
            15  C8x C    23.0051   -9.3101
            16  C8x C    21.7926  -10.0100
            17  O2a O    25.4234   -9.2946
            18  C1b C    26.6323   -9.9926
            19  C1a C    27.8130   -9.3110
            20  C2y C    21.7924  -19.8098
            21  C2x C    23.0049  -20.5098
            22  C2y C    24.2173  -19.8098
            23  C2x C    24.2173  -18.4100
            24  C2x C    23.0049  -17.7100
            25  C8y C    18.1721  -17.7196
            26  C8x C    16.9596  -18.4195
            27  C8y C    16.9594  -19.8195
            28  C8x C    18.1549  -20.5099
            29  C8x C    19.3674  -19.8100
            30  C1a C    20.5632  -20.5197
            31  C1a C    18.1720  -16.3103
            32  N1c N    15.7366  -20.5254
            33  C1b C    14.5277  -19.8274
            34  C1b C    15.7367  -21.9099
            35  C1a C    13.3470  -20.5090
            36  C8y C    14.5343  -22.6043
            37  C8x C    13.3436  -21.9169
            38  C8x C    12.1312  -22.6169
            39  C8x C    12.1312  -24.0169
            40  C8y C    13.3219  -24.7043
            41  C8x C    14.5343  -24.0043
            42  S4a S    13.3220  -26.1098
            43  O1d O    11.9220  -26.1098
            44  O1d O    14.7220  -26.1098
            45  O1d O    13.3220  -27.5098 #-
            46  N2b N    25.4318  -20.5110 #+
            47  C1b C    26.6282  -19.8201
            48  C1b C    25.4319  -21.9098
            49  C1a C    26.6279  -22.6005
            50  C8y C    27.8151  -20.5053
            51  C8x C    27.8152  -21.9098
            52  C8x C    29.0277  -22.6097
            53  C8x C    30.2401  -21.9096
            54  C8y C    30.2400  -20.5051
            55  C8x C    29.0275  -19.8052
            56  S4a S    31.4503  -19.8063
            57  O1d O    32.6627  -19.1063 #-
            58  O1d O    32.1503  -21.0187
            59  O1d O    30.7503  -18.5938
            60  Z   Na   19.4600  -26.8800 #+
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21    2  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26    2  24 1
            27    3  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32    3  29 1
            33   20  30 1
            34   25  31 1
            35   27  32 1
            36   32  33 1
            37   32  34 1
            38   33  35 1
            39   34  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
            46   40  42 1
            47   42  43 2
            48   42  44 2
            49   42  45 1
            50   22  46 2
            51   46  47 1
            52   46  48 1
            53   48  49 1
            54   47  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   53  54 1
            59   54  55 2
            60   50  55 1
            61   54  56 1
            62   56  57 1
            63   56  58 2
            64   56  59 2
///
ENTRY       D10800                      Drug
NAME        Gilteritinib fumarate (JAN/USAN);
            Xospata (TN)
FORMULA     (C29H44N8O3)2. C4H4O4
EXACT_MASS  1220.7182
MOL_WEIGHT  1221.4951
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX13
            Chemical structure group: DG01948
            Product (DG01948): D10800<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Acute myeloid leukemia (FLT3 mutation-positive) [DS:H00003]
COMMENT     Treatment of acute myeloid leukemia
TARGET      FLT3* (CD135) [HSA_VAR:2322v1 2322v2] [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 1254053-84-3
            PubChem: 316933536
ATOM        88
            1   C1x C    14.3388  -16.5071
            2   C1y C    14.3388  -17.9060
            3   C1x C    15.5278  -18.6054
            4   C1x C    16.7869  -17.9060
            5   N1y N    16.7869  -16.5071
            6   C1x C    15.5278  -15.8076
            7   C8y C    17.9759  -15.8076
            8   C8x C    19.1650  -16.5071
            9   C8x C    20.4240  -15.8076
            10  C8y C    20.4240  -14.4087
            11  C8x C    19.2349  -13.7093
            12  C8y C    17.9759  -14.4087
            13  N1b N    21.6131  -13.7093
            14  C8y C    22.8721  -14.4087
            15  N5x N    22.8721  -15.8076
            16  C8y C    24.0612  -16.5071
            17  C8y C    25.2502  -15.8076
            18  N5x N    25.2502  -14.4087
            19  C8y C    24.0612  -13.7093
            20  O2a O    16.7869  -13.7093
            21  C1a C    15.5278  -14.4087
            22  N1y N    13.1497  -18.6054
            23  C1x C    11.9606  -17.9060
            24  C1x C    10.7016  -18.6054
            25  N1y N    10.7016  -20.0043
            26  C1x C    11.8907  -20.7038
            27  C1x C    13.1497  -20.0043
            28  C1a C     9.5126  -20.7038
            29  N1b N    24.0612  -17.9060
            30  C1y C    25.2502  -18.6054
            31  C1x C    26.4393  -17.9060
            32  C1x C    25.2502  -20.0043
            33  C1x C    26.4393  -20.7038
            34  O2x O    27.6983  -20.0043
            35  C1x C    27.6983  -18.6054
            36  C5a C    24.0612  -12.3104
            37  O5a O    22.8721  -11.6109
            38  N1a N    25.2502  -11.6109
            39  C1b C    26.4393  -16.5071
            40  C1a C    27.6983  -15.8076
            41  C6a C    34.9300  -16.1700
            42  C2b C    36.1424  -16.8700
            43  O6a O    33.7176  -16.8700
            44  O6a O    34.9300  -14.7700
            45  C2b C    37.3379  -16.1796
            46  C6a C    38.5253  -16.8651
            47  O6a O    39.7165  -16.1771
            48  O6a O    38.5255  -18.2698
            49  C1x C    14.3388  -16.5071
            50  C1y C    14.3388  -17.9060
            51  C1x C    15.5278  -18.6054
            52  C1x C    16.7869  -17.9060
            53  N1y N    16.7869  -16.5071
            54  C1x C    15.5278  -15.8076
            55  C8y C    17.9759  -15.8076
            56  C8x C    19.1650  -16.5071
            57  C8x C    20.4240  -15.8076
            58  C8y C    20.4240  -14.4087
            59  C8x C    19.2349  -13.7093
            60  C8y C    17.9759  -14.4087
            61  O2a O    16.7869  -13.7093
            62  C1a C    15.5278  -14.4087
            63  N1b N    21.6131  -13.7093
            64  C8y C    22.8721  -14.4087
            65  N5x N    22.8721  -15.8076
            66  C8y C    24.0612  -16.5071
            67  C8y C    25.2502  -15.8076
            68  N5x N    25.2502  -14.4087
            69  C8y C    24.0612  -13.7093
            70  C5a C    24.0612  -12.3104
            71  O5a O    22.8721  -11.6109
            72  N1a N    25.2502  -11.6109
            73  C1b C    26.4393  -16.5071
            74  C1a C    27.6983  -15.8076
            75  N1b N    24.0612  -17.9060
            76  C1y C    25.2502  -18.6054
            77  C1x C    26.4393  -17.9060
            78  C1x C    27.6983  -18.6054
            79  O2x O    27.6983  -20.0043
            80  C1x C    26.4393  -20.7038
            81  C1x C    25.2502  -20.0043
            82  N1y N    13.1497  -18.6054
            83  C1x C    11.9606  -17.9060
            84  C1x C    10.7016  -18.6054
            85  N1y N    10.7016  -20.0043
            86  C1x C    11.8907  -20.7038
            87  C1x C    13.1497  -20.0043
            88  C1a C     9.5126  -20.7038
BOND        95
            1    41  42 1
            2    41  43 1
            3    41  44 2
            4    42  45 2
            5    45  46 1
            6    46  47 1
            7    46  48 2
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    5   6 1
            13    1   6 1
            14    5   7 1
            15    7   8 2
            16    8   9 1
            17    9  10 2
            18   10  11 1
            19   11  12 2
            20    7  12 1
            21   10  13 1
            22   13  14 1
            23   14  15 2
            24   15  16 1
            25   16  17 2
            26   17  18 1
            27   18  19 2
            28   14  19 1
            29   12  20 1
            30   20  21 1
            31    2  22 1
            32   22  23 1
            33   23  24 1
            34   24  25 1
            35   25  26 1
            36   26  27 1
            37   22  27 1
            38   25  28 1
            39   16  29 1
            40   29  30 1
            41   30  31 1
            42   30  32 1
            43   32  33 1
            44   33  34 1
            45   34  35 1
            46   31  35 1
            47   19  36 1
            48   36  37 2
            49   36  38 1
            50   17  39 1
            51   39  40 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   49  54 1
            58   53  55 1
            59   55  56 2
            60   56  57 1
            61   57  58 2
            62   58  59 1
            63   59  60 2
            64   55  60 1
            65   58  63 1
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 2
            70   67  68 1
            71   68  69 2
            72   64  69 1
            73   60  61 1
            74   61  62 1
            75   50  82 1
            76   82  83 1
            77   83  84 1
            78   84  85 1
            79   85  86 1
            80   86  87 1
            81   82  87 1
            82   85  88 1
            83   66  75 1
            84   75  76 1
            85   76  77 1
            86   76  81 1
            87   81  80 1
            88   80  79 1
            89   79  78 1
            90   77  78 1
            91   69  70 1
            92   70  71 2
            93   70  72 1
            94   67  73 1
            95   73  74 1
BRACKET     1     6.4400  -22.4000    6.4400   -9.8700
            1    29.8200   -9.8700   29.8200  -22.4000
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  20  21  13  14
            1   15  16  17  18  19  36  37  38  39  40  29  30  31  35  34  33
            1   32  22  23  24  25  26  27  28
  REPEAT    1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80
            1   81  82  83  84  85  86  87  88
///
ENTRY       D10801                      Drug
NAME        Letermovir (JAN/USAN/INN);
            Prevymis (TN)
FORMULA     C29H28F4N4O4
EXACT_MASS  572.2047
MOL_WEIGHT  572.5506
CLASS       Antiviral
             DG01937  Anti-cytomegalovirus agent
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02885  CYP2C19 inducer
            Transporter substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AX18
            Product: D10801<JP/US>
EFFICACY    Antiviral
  DISEASE   Cytomegalovirus infection [DS:H00368]
COMMENT     Treatment of human cytomegalovirus infection
TARGET      HCMV DNA terminase complex
METABOLISM  Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION CYP induction: CYP2C9 [HSA:1559], CYP2C19 [HSA:1557]
            CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     PubChem: 316933537
ATOM        41
            1   C8x C     4.3400  -15.4700
            2   C8x C     4.3400  -16.8700
            3   C8x C     5.5524  -17.5700
            4   C8y C     6.7649  -16.8700
            5   C8y C     6.7649  -15.4700
            6   C8y C     5.5524  -14.7700
            7   C1y C     7.9773  -17.5700
            8   N1y N     9.1897  -16.8700
            9   C2y C     9.1897  -15.4700
            10  N2x N     7.9773  -14.7700
            11  N1y N    10.3873  -14.7785
            12  C1x C    11.5756  -15.4645
            13  C1x C    12.7880  -14.7645
            14  N1y N    12.7880  -13.3645
            15  C1x C    11.5997  -12.6785
            16  C1x C    10.3873  -13.3785
            17  C8y C    14.0144  -12.6563
            18  C8x C    15.2219  -13.3533
            19  C8y C    16.4343  -12.6532
            20  C8x C    16.4342  -11.2532
            21  C8x C    15.2267  -10.5562
            22  C8x C    14.0143  -11.2563
            23  O2a O    17.6659  -13.3640
            24  C1a C    18.8561  -12.6764
            25  C8y C    10.3873  -17.5615
            26  C1b C     7.9773  -18.9700
            27  C6a C     6.7599  -19.6565
            28  C8y C    10.3873  -18.9697
            29  C8x C    11.5998  -19.6697
            30  C8x C    12.8122  -18.9697
            31  C8y C    12.8122  -17.5615
            32  C8x C    11.5997  -16.8615
            33  O2a O     9.1545  -19.6818
            34  C1a C     9.1545  -21.0818
            35  O6a O     5.5829  -18.9609
            36  O6a O     6.8152  -21.0693
            37  X   F     5.5524  -13.3702
            38  C1d C    14.0193  -16.8645
            39  X   F    15.2317  -16.1645
            40  X   F    13.3193  -15.6521
            41  X   F    14.7193  -18.0770
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   19  23 1
            27   23  24 1
            28    8  25 1
            29    7  26 1 #Up
            30   26  27 1
            31   25  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   25  32 1
            37   28  33 1
            38   33  34 1
            39   27  35 1
            40   27  36 2
            41    6  37 1
            42   31  38 1
            43   38  39 1
            44   38  40 1
            45   38  41 1
///
ENTRY       D10802                      Drug
NAME        Calcium carbonate (13C) (JAN);
            Carbonic-13C acid, calcium salt
FORMULA     CO3. Ca
EXACT_MASS  100.9507
MOL_WEIGHT  100.0869
EFFICACY    Diagnostic (gastric acidity determination)
DBLINKS     CAS: 287389-46-2
            PubChem: 316933538
ATOM        5
            1   C6a C    17.4788  -16.2950
            2   O6a O    17.4788  -14.8323
            3   O6a O    16.0154  -17.2013 #-
            4   O6a O    18.8026  -17.1313 #-
            5   Z   Ca   21.0302  -17.0592 #2+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       D10803                      Drug
NAME        Plevitrexed (INN)
FORMULA     C26H25FN8O4
EXACT_MASS  532.1983
MOL_WEIGHT  532.5263
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
EFFICACY    Antineoplastic, Antimetabolite
TARGET      TYMS [HSA:7298] [KO:K00560]
INTERACTION  
DBLINKS     CAS: 153537-73-6
            PubChem: 318172285
ATOM        39
            1   C8y C    16.2400  -15.7500
            2   C8y C    16.2400  -17.1500
            3   C8x C    15.0500  -17.8500
            4   C8y C    13.7900  -17.1500
            5   C8y C    13.7900  -15.7500
            6   C8x C    15.0500  -15.0500
            7   C8y C    12.6000  -17.8500
            8   N5x N    11.4100  -17.1500
            9   C8y C    11.4100  -15.7500
            10  N4x N    12.6000  -15.0500
            11  C1a C    10.2200  -15.0500
            12  O5x O    12.6000  -19.2500
            13  C1a C    17.4300  -15.0500
            14  C1b C    17.4300  -17.8500
            15  N1c N    18.6200  -17.1500
            16  C8y C    19.8100  -17.8500
            17  C1b C    18.6200  -15.7500
            18  C3b C    19.8100  -15.0500
            19  C3a C    21.0700  -14.3500
            20  C8x C    21.0000  -17.1500
            21  C8x C    22.2600  -17.8500
            22  C8y C    22.2600  -19.2500
            23  C8y C    21.0700  -19.9500
            24  C8x C    19.8100  -19.2500
            25  X   F    21.0700  -21.3500
            26  C5a C    23.4500  -19.9500
            27  N1b N    24.6400  -19.2500
            28  O5a O    23.4500  -21.3500
            29  C1c C    25.8300  -19.9500
            30  C1b C    27.0200  -19.2500
            31  C6a C    25.8300  -21.3500
            32  O6a O    27.0200  -22.0500
            33  O6a O    24.6400  -22.0500
            34  C1b C    28.2100  -19.9500
            35  C8y C    29.4000  -19.2500
            36  N4x N    29.4066  -17.8430
            37  N5x N    30.7738  -17.4316
            38  N5x N    31.5835  -18.5498
            39  N5x N    30.7771  -19.6814
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    7  12 2
            14    1  13 1
            15    2  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 3
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   16  24 1
            27   23  25 1
            28   22  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 1
            33   29  31 1 #Up
            34   31  32 1
            35   31  33 2
            36   30  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   35  39 2
///
ENTRY       D10804            Mixture   Drug
NAME        Carteolol and latanoprost;
            Mikeluna (TN)
COMPONENT   (Carteolol hydrochloride [DR:D00599] | Carteolol [DR:D07624]), Latanoprost [DR:D00356]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03031  Combination of prostaglandin derivative and beta blocker
REMARK      Therapeutic category: 1319
            ATC code: S01ED55
            Product: D10804<JP>
EFFICACY    Antiglaucoma
INTERACTION  
DBLINKS     PubChem: 319075064
///
ENTRY       D10805            Mixture   Drug
NAME        Telmisartan, amlodipine and hydrochlorothiazide;
            Micatrio (TN)
COMPONENT   Telmisartan [DR:D00627], (Amlodipine besylate [DR:D00615] | Amlodipine maleate [DR:D02914] | Amlodipine [DR:D07450]), Hydrochlorothiazide [DR:D00340]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2149
            Product: D10805<JP>
EFFICACY    Antihypertensive
COMMENT     Telmisartan is primarily metabolized by UDP-glucuronosyltransferase (UGT).
            Amlodipine is primarily metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699]
INTERACTION  
DBLINKS     PubChem: 319075065
///
ENTRY       D10806                      Drug
NAME        Velpatasvir (JAN/USAN/INN)
  ABBR      VEL
FORMULA     C49H54N8O8
EXACT_MASS  882.4065
MOL_WEIGHT  883.0019
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      Product (mixture): D10827<JP/US> D10900<US>
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of hepatitis C infection
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1377049-84-7
            PubChem: 319075066
ATOM        65
            1   N1b N    28.4555  -21.2870
            2   C7a C    27.2676  -21.9858
            3   O7a O    26.0798  -21.2870
            4   C1a C    24.8220  -21.9858
            5   O6a O    27.2676  -23.4531
            6   C1y C    30.9011  -16.9548
            7   N1y N    29.7132  -17.7933
            8   C1y C    28.5952  -16.9548
            9   C1x C    29.0145  -15.6272
            10  C1x C    30.4120  -15.6272
            11  C5a C    29.7132  -19.1908
            12  C1c C    28.4555  -19.8896
            13  O5a O    30.9011  -19.8896
            14  C1c C    27.2676  -19.1209
            15  C1a C    26.0798  -19.8197
            16  C1a C    27.2676  -17.7235
            17  C8y C    32.2986  -16.9548
            18  N4x N    33.1371  -18.0728
            19  C8y C    34.4647  -17.6536
            20  C8y C    34.4647  -16.2561
            21  N5x N    33.1371  -15.8369
            22  C8y C    35.7224  -18.3523
            23  C8y C    36.9103  -17.6536
            24  C8x C    36.9103  -16.2561
            25  C8x C    35.7224  -15.5574
            26  C1a C    27.1978  -16.7452
            27  C8x C    35.7224  -19.7498
            28  C8y C    36.9801  -20.4485
            29  C8y C    38.0980  -19.7498
            30  C8x C    38.0981  -18.3523
            31  O2x O    36.9801  -21.8460
            32  C1x C    38.1680  -22.5448
            33  C8y C    39.3558  -21.8460
            34  C8y C    39.3558  -20.4485
            35  C8x C    40.6136  -22.5448
            36  C8y C    41.8014  -21.7762
            37  C8x C    41.8014  -20.3787
            38  C8x C    40.5437  -19.7498
            39  C8y C    42.9893  -22.4749
            40  O5a O    42.1508  -25.7590
            41  C5a C    42.9194  -26.8071
            42  N1y N    44.3169  -26.8071
            43  C1y C    44.9458  -25.5494
            44  C1x C    45.3650  -27.7853
            45  C1y C    46.5529  -27.1565
            46  C1x C    46.3433  -25.7590
            47  C1c C    42.2906  -28.2046
            48  N1b N    40.8931  -28.2046
            49  C7a C    40.2642  -29.3924
            50  O6a O    40.9630  -30.5803
            51  C8y C    42.9893  -29.3924
            52  C8x C    42.2906  -30.5803
            53  C8x C    42.9893  -31.7681
            54  C8x C    44.3868  -31.7681
            55  C8x C    45.0855  -30.5104
            56  C8x C    44.3868  -29.3924
            57  N4x N    43.1290  -23.8724
            58  C8y C    44.5265  -24.1519
            59  N5x N    45.2253  -22.9640
            60  C8x C    44.2470  -21.9159
            61  O7a O    38.8667  -29.3924
            62  C1a C    38.1680  -30.5803
            63  C1b C    47.8106  -27.7853
            64  O2a O    48.9985  -27.0167
            65  C1a C    50.2562  -27.6456
BOND        73
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     7   8 1
            6     8   9 1
            7     9  10 1
            8    10   6 1
            9     7   6 1
            10    7  11 1
            11   11  12 1
            12   11  13 2
            13   14  15 1
            14   14  16 1
            15   12  14 1 #Up
            16    1  12 1
            17    6  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   17  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28    8  26 1 #Up
            29   22  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   23  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   29  34 1
            39   33  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   34  38 2
            44   36  39 1
            45   40  41 2
            46   41  42 1
            47   42  43 1
            48   42  44 1
            49   44  45 1
            50   45  46 1
            51   43  46 1
            52   41  47 1
            53   47  48 1 #Up
            54   48  49 1
            55   49  50 2
            56   51  52 2
            57   52  53 1
            58   53  54 2
            59   54  55 1
            60   55  56 2
            61   51  56 1
            62   47  51 1
            63   39  57 1
            64   57  58 1
            65   58  59 2
            66   59  60 1
            67   43  58 1 #Down
            68   49  61 1
            69   61  62 1
            70   45  63 1 #Down
            71   63  64 1
            72   64  65 1
            73   60  39 2
///
ENTRY       D10807                      Drug
NAME        Pradimotide (JAN/INN)
FORMULA     C53H78N10O14
EXACT_MASS  1078.5699
MOL_WEIGHT  1079.245
EFFICACY    Antineoplastic
COMMENT     Pradimotide is a synthetic peptide corresponding to amino acid residues 1058-1066 of human vascular endothelial growth factor receptor 1.
DBLINKS     CAS: 908587-83-7
            PubChem: 319075067
ATOM        77
            1   C8y C     5.9389  -15.1640
            2   C1b C     7.1400  -15.9600
            3   C1c C     8.3300  -15.2600
            4   N1b N     9.5200  -15.9600
            5   C5a C    10.7100  -15.2600
            6   C5a C     8.3300  -13.8600
            7   O5a O     9.5200  -13.1600
            8   N1b N     7.1400  -13.1600
            9   C1c C     7.1400  -11.7600
            10  C5a C     8.3300  -11.0600
            11  C1b C     5.9500  -11.0600
            12  C1b C     4.7600  -11.7600
            13  C6a C     3.5700  -11.0600
            14  O6a O     2.3800  -11.7600
            15  O6a O     3.5700   -9.6600
            16  N1b N     9.5200  -11.7600
            17  O5a O     8.3300   -9.6600
            18  C1c C    10.7100  -11.0600
            19  C1c C    11.9000  -11.7600
            20  C1b C    13.0900  -11.0600
            21  C1a C    14.2800  -11.7600
            22  C6a C    10.7100   -9.6600
            23  O6a O    11.9000   -8.9600
            24  O6a O     9.5200   -8.9600
            25  C1a C    11.9000  -13.1600
            26  C1c C    11.9000  -15.9600
            27  O5a O    10.7100  -13.8600
            28  N1b N    13.0900  -15.2600
            29  C1b C    11.9000  -17.3600
            30  C1c C    10.7100  -18.0600
            31  C1a C     9.5200  -17.3600
            32  C1a C    10.7100  -19.4600
            33  C5a C    14.2800  -15.9600
            34  C1c C    15.4700  -15.2600
            35  O5a O    14.2800  -17.3600
            36  N1b N    16.6600  -15.9600
            37  C1b C    15.4700  -12.9500
            38  C5a C    17.8500  -15.2600
            39  C1c C    19.0400  -15.9600
            40  C1c C    16.6600  -12.2500
            41  C1a C    17.8500  -12.9500
            42  C1a C    16.6600  -10.8500
            43  O5a O    17.8500  -13.8600
            44  N1b N    20.2300  -15.2600
            45  C1c C    19.0400  -17.3600
            46  C1a C    20.2300  -18.0600
            47  C1a C    17.8500  -18.0600
            48  C5a C    21.4200  -15.9600
            49  C1b C    22.6100  -15.2600
            50  O5a O    21.4200  -17.3600
            51  N1b N    23.8000  -15.9600
            52  C5a C    24.9900  -15.2600
            53  C1c C    26.1800  -15.9600
            54  O5a O    24.9900  -13.8600
            55  C1b C    27.3700  -15.2600
            56  N1b N    26.1800  -17.3600
            57  C5a C    27.3700  -18.0600
            58  C1c C    28.5600  -17.3600
            59  C1b C    29.7500  -18.0600
            60  O1a O    30.9400  -17.3600
            61  N1a N    28.5600  -15.9600
            62  O5a O    27.3700  -19.4600
            63  C8y C    27.3700  -13.8600
            64  C8x C    28.5600  -13.1600
            65  C8x C    28.5600  -11.7600
            66  C8y C    27.3700  -11.0600
            67  C8x C    26.1800  -11.7600
            68  C8x C    26.1800  -13.1600
            69  O1a O    27.3700   -9.6600
            70  C8x C     1.7743  -15.6709
            71  C8x C     2.5296  -16.8497
            72  C8x C     3.9092  -16.7971
            73  C8y C     4.5924  -15.5279
            74  C8y C     3.8371  -14.3491
            75  C8x C     2.3986  -14.4395
            76  C8x C     5.9830  -13.8056
            77  N4x N     4.7304  -13.2779
BOND        79
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1 #Up
            6     6   7 2
            7     6   8 1
            8     9   8 1 #Up
            9     9  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   10  16 1
            16   10  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   18  22 1 #Down
            22   22  23 1
            23   22  24 2
            24   19  25 1 #Down
            25    5  26 1
            26    5  27 2
            27   26  28 1
            28   26  29 1 #Up
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   28  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1 #Down
            37   36  38 1
            38   38  39 1
            39   37  40 1
            40   40  41 1
            41   40  42 1
            42   38  43 2
            43   39  44 1
            44   39  45 1 #Up
            45   45  46 1
            46   45  47 1
            47   44  48 1
            48   48  49 1
            49   48  50 2
            50   49  51 1
            51   51  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   53  56 1 #Down
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   58  61 1 #Up
            61   57  62 2
            62   55  63 1
            63   63  64 2
            64   64  65 1
            65   65  66 2
            66   66  67 1
            67   67  68 2
            68   63  68 1
            69   66  69 1
            70   70  71 2
            71   71  72 1
            72   72  73 2
            73   73  74 1
            74   74  75 2
            75   70  75 1
            76   73   1 1
            77   76  77 1
            78   74  77 1
            79   76   1 2
///
ENTRY       D10808                      Drug
NAME        Durvalumab (USAN/INN);
            Durvalumab (genetical recombination) (JAN);
            Imfinzi (TN)
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS RYWMSWVRQA PGKGLEWVAN IKQDGSEKYY
            VDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCAREG GWFGELAFDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPEFEG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPASIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQRVS SSYLAWYQQK PGQAPRLLIY DASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSLPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L215, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'-225, H'265-H'325, H'371-H'429, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FF03
            Product: D10808<JP/US>
EFFICACY    Antineoplastic, Anti-PD-L1 antibody
  DISEASE   Non-small cell lung cancer [DS:H00014]
            Small cell lung cancer [DS:H00013]
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
INTERACTION  
DBLINKS     CAS: 1428935-60-7
            PubChem: 319075068
///
ENTRY       D10809                      Drug
NAME        Guadecitabine sodium (JAN/USAN)
FORMULA     C18H23N9O10P. Na
EXACT_MASS  579.1203
MOL_WEIGHT  579.3931
REMARK      Chemical structure group: DG01997
EFFICACY    Antineoplastic
DBLINKS     CAS: 929904-85-8
            PubChem: 319075069
ATOM        39
            1   C1x C    21.8949  -15.6763
            2   C1y C    22.3164  -14.3415
            3   O2x O    21.1221  -13.4984
            4   C1y C    20.0683  -14.3415
            5   C1y C    20.4898  -15.6763
            6   N4y N    23.5107  -13.5687
            7   C8y C    24.7050  -14.2712
            8   N5x N    25.8993  -13.5687
            9   C8y C    25.8993  -12.1636
            10  N5x N    24.7050  -11.4610
            11  C8x C    23.5107  -12.1636
            12  O5x O    24.7050  -15.6763
            13  N1a N    27.0936  -11.4610
            14  C1b C    18.8037  -13.6389
            15  O1a O    17.6094  -14.3415
            16  O2b O    19.2955  -16.3788
            17  P1b P    19.2955  -17.7839
            18  O1c O    20.7005  -17.7839 #-
            19  O1c O    17.8904  -17.7839
            20  O2b O    19.2955  -19.1890
            21  C1b C    18.0787  -19.8915
            22  C1y C    16.8788  -19.1986
            23  O2x O    16.8782  -17.7842
            24  C1y C    15.5359  -17.3478
            25  C1x C    14.7061  -18.4896
            26  C1y C    15.5355  -19.6316
            27  O1a O    15.1025  -20.9577
            28  N4y N    15.1030  -16.0151
            29  C8x C    15.9150  -14.8974
            30  N5x N    15.1029  -13.7797
            31  C8y C    13.7891  -14.2067
            32  C8y C    13.7891  -15.5882
            33  C8y C    12.5722  -13.5041
            34  N5x N    11.3554  -14.2067
            35  C8y C    11.3555  -15.5883
            36  N4x N    12.5723  -16.2907
            37  O5x O    12.5723  -12.0935
            38  N1a N    10.1319  -16.2945
            39  Z   Na   22.8082  -19.8213 #+
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    7  12 2
            14    9  13 1
            15    4  14 1 #Up
            16   14  15 1
            17    5  16 1 #Down
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   17  20 1
            22   20  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 1
            29   26  27 1 #Up
            30   24  28 1 #Down
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   28  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   32  36 1
            41   33  37 2
            42   35  38 1
///
ENTRY       D10810                      Drug
NAME        Latromotide (JAN/INN)
FORMULA     C60H105N17O12
EXACT_MASS  1255.8129
MOL_WEIGHT  1256.5824
EFFICACY    Antineoplastic
DBLINKS     CAS: 1049674-65-8
            PubChem: 319075070
ATOM        89
            1   C1c C     9.5900  -14.6300
            2   C5a C    10.7800  -15.3300
            3   C1b C     8.4000  -15.3300
            4   N1a N     9.5900  -13.2300
            5   C1b C     7.2100  -14.6300
            6   C1b C     6.0200  -15.3300
            7   C1b C     4.8300  -14.6300
            8   N1a N     3.6400  -15.3300
            9   N1b N    11.9700  -14.6300
            10  O5a O    10.7800  -16.7300
            11  C1c C    13.1600  -15.3300
            12  C5a C    14.3500  -14.6300
            13  C1c C    13.1600  -16.7300
            14  C1a C    14.3500  -17.4300
            15  C1a C    11.9700  -17.4300
            16  N1b N    15.5400  -15.3300
            17  O5a O    14.3500  -13.2300
            18  C1c C    16.7300  -14.6300
            19  C5a C    17.9200  -15.3300
            20  C1b C    16.7300  -13.2300
            21  C8y C    17.9200  -12.5300
            22  C8x C    19.1100  -13.2300
            23  C8x C    20.3700  -12.5300
            24  C8y C    20.3700  -11.1300
            25  C8x C    19.1800  -10.4300
            26  C8x C    17.9200  -11.1300
            27  O1a O    21.5600  -10.4300
            28  N1b N    19.1100  -14.6300
            29  O5a O    17.9200  -16.7300
            30  C1c C    20.3000  -15.3300
            31  C5a C    21.4900  -14.6300
            32  C1b C    20.3000  -16.7300
            33  N1b N    22.6800  -15.3300
            34  O5a O    21.4900  -13.2300
            35  C1c C    21.4900  -17.4300
            36  C1a C    22.6800  -16.7300
            37  C1a C    21.4900  -18.8300
            38  C1c C    23.8700  -14.6300
            39  C5a C    25.0600  -15.3300
            40  N1b N    26.2500  -14.6300
            41  O5a O    25.0600  -16.7300
            42  C1c C    27.4400  -15.3300
            43  C1b C    23.8700  -13.2300
            44  C1b C    25.0600  -12.5300
            45  C1b C    25.0600  -11.1300
            46  N1b N    26.2500  -10.4300
            47  C2c C    27.4400  -11.1300
            48  N1a N    28.6300  -10.4300
            49  N2a N    27.4400  -12.5300
            50  C5a C    28.6300  -14.6300
            51  C1c C    27.4400  -16.7300
            52  C1a C    28.6300  -17.4300
            53  C1a C    26.2500  -17.4300
            54  N1b N    29.8200  -15.3300
            55  O5a O    28.6300  -13.2300
            56  C1c C    31.0100  -14.6300
            57  C5a C    32.2000  -15.3300
            58  C1b C    31.0100  -13.2300
            59  N1y N    33.3900  -14.6300
            60  O5a O    32.2000  -16.7300
            61  C1y C    34.5800  -15.4000
            62  C1x C    35.6300  -14.5600
            63  C1x C    35.1400  -13.3000
            64  C1x C    33.8100  -13.3000
            65  C5a C    34.5800  -16.8000
            66  N1b N    35.8400  -17.4300
            67  O5a O    33.3900  -17.5700
            68  C1c C    37.0300  -16.7300
            69  C5a C    38.2900  -17.3600
            70  N1b N    39.4100  -16.6600
            71  C1b C    37.0300  -15.3300
            72  C1c C    38.2200  -14.6300
            73  C1a C    39.4100  -15.3300
            74  C1a C    38.2200  -13.2300
            75  O5a O    38.2864  -18.7584
            76  C1c C    40.6462  -17.3171
            77  C6a C    41.8628  -16.5571
            78  C1b C    40.6946  -18.6898
            79  O6a O    43.1102  -17.2201
            80  O6a O    41.8850  -15.1907
            81  C1c C    41.9117  -19.3366
            82  C1a C    43.1195  -18.5817
            83  C1a C    41.9605  -20.7197
            84  C1b C    32.2224  -12.5300
            85  C1b C    32.2225  -11.1302
            86  N1b N    33.4181  -10.4398
            87  C2c C    34.6052  -11.1252
            88  N1a N    35.7966  -10.4372
            89  N2a N    34.6053  -12.5298
BOND        90
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 1
            9     2  10 2
            10   11   9 1 #Down
            11   11  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   12  16 1
            16   12  17 2
            17   18  16 1 #Up
            18   18  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   21  26 1
            27   24  27 1
            28   19  28 1
            29   19  29 2
            30   28  30 1
            31   30  31 1
            32   30  32 1 #Down
            33   31  33 1
            34   31  34 2
            35   32  35 1
            36   35  36 1
            37   35  37 1
            38   33  38 1
            39   38  39 1
            40   39  40 1
            41   39  41 2
            42   40  42 1
            43   38  43 1 #Up
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   47  49 2
            50   42  50 1
            51   42  51 1 #Down
            52   51  52 1
            53   51  53 1
            54   50  54 1
            55   50  55 2
            56   54  56 1
            57   56  57 1
            58   56  58 1 #Up
            59   57  59 1
            60   57  60 2
            61   59  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   59  64 1
            66   61  65 1 #Up
            67   65  66 1
            68   65  67 2
            69   66  68 1
            70   68  69 1 #Up
            71   69  70 1
            72   68  71 1
            73   72  73 1
            74   72  71 1
            75   72  74 1
            76   69  75 2
            77   70  76 1
            78   76  77 1
            79   76  78 1 #Down
            80   77  79 1
            81   77  80 2
            82   78  81 1
            83   81  82 1
            84   81  83 1
            85   58  84 1
            86   84  85 1
            87   85  86 1
            88   86  87 1
            89   87  88 1
            90   87  89 2
///
ENTRY       D10811                      Drug
NAME        Fentanyl hydrochloride (JAN);
            Ionsys (TN)
FORMULA     C22H28N2O. HCl
EXACT_MASS  372.1968
MOL_WEIGHT  372.9315
CLASS       Neuropsychiatric agent
             DG02030  Anesthetics
              DG02027  General anesthetics
               DG02026  Opioid anesthetics
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
            Analgesic
             DG01984  Opioid analgesics
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N01AH01 N02AB03
            Chemical structure group: DG00791
            Product (DG00791): D00320<JP/US> D01399<JP/US>
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1443-54-5
            PubChem: 319075071
ATOM        26
            1   N1c N    15.6081  -14.7682
            2   C1y C    16.8680  -15.4682
            3   C8y C    14.4183  -15.4682
            4   C5a C    15.6081  -13.3684
            5   C1x C    16.8680  -16.8680
            6   C1x C    18.0579  -14.7682
            7   C8x C    13.2284  -14.7682
            8   C8x C    14.4183  -16.8680
            9   C1b C    16.8680  -12.6685
            10  O5a O    14.4183  -12.6685
            11  C1x C    18.0579  -17.5679
            12  C1x C    19.2477  -15.4682
            13  C8x C    11.9686  -15.4682
            14  C8x C    13.1584  -17.5679
            15  C1a C    18.0579  -13.3684
            16  N1y N    19.2477  -16.8680
            17  C8x C    11.9686  -16.7980
            18  C1b C    20.5076  -17.5679
            19  C1b C    21.6974  -16.8680
            20  C8y C    22.8873  -17.5679
            21  C8x C    22.8873  -18.9677
            22  C8x C    24.1471  -16.8680
            23  C8x C    24.1471  -19.6677
            24  C8x C    25.3370  -17.5679
            25  C8x C    25.3370  -18.9677
            26  X   Cl   24.5000  -13.7900
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   12  16 1
            26   14  17 1
            27   24  25 2
///
ENTRY       D10812                      Drug
NAME        Nalmefene hydrochloride hydrate (JAN);
            Nalmefene hydrochloride dihydrate;
            Selincro (TN)
FORMULA     C21H25NO3. HCl. 2H2O
EXACT_MASS  411.1813
MOL_WEIGHT  411.9196
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
             DG01587  Opioid receptor agonist/antagonist
REMARK      Therapeutic category: 1190
            ATC code: N07BB05
            Chemical structure group: DG00998
            Product (DG00998): D02104<US> D10812<JP>
EFFICACY    Antialcohol dependence, Narcotic antagonist, Opioid receptor partial agonist/antagonist
TARGET      OPRK1 [HSA:4986] [KO:K04214]
            OPRM1 [HSA:4988] [KO:K04215]
            OPRD1 [HSA:4985] [KO:K04213]
INTERACTION  
DBLINKS     CAS: 1228646-70-5
            PubChem: 319075072
ATOM        28
            1   X   Cl   23.5509  -13.3197
            2   C1z C    15.9808  -16.5415
            3   C8y C    15.9808  -15.2098
            4   C1z C    17.1724  -17.2425
            5   C1y C    14.8594  -17.1724
            6   C1x C    17.1724  -15.9107
            7   C8y C    14.8594  -14.5790
            8   C8y C    17.1724  -14.5790
            9   C1y C    18.2938  -16.5415
            10  C1x C    17.1724  -18.5041
            11  O2x O    13.5977  -15.8406
            12  C2y C    14.8594  -18.5041
            13  C1x C    19.4153  -15.9107
            14  C8y C    14.8594  -13.2473
            15  C1x C    18.2938  -15.2799
            16  C8x C    17.1724  -13.2473
            17  N1y N    19.4153  -17.2425
            18  C1x C    15.9808  -19.2050
            19  C2a C    13.8080  -19.2050
            20  C8x C    16.0509  -12.6164
            21  O1a O    13.8080  -12.6164
            22  O1a O    18.4340  -18.1536
            23  C1b C    20.8171  -17.2425
            24  C1y C    21.5180  -18.4340
            25  C1x C    21.5180  -19.8358
            26  C1x C    22.7096  -19.1349
            27  O0  O    24.0100  -15.6100
            28  O0  O    24.0100  -17.0100
BOND        30
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 2
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   25  26 1
///
ENTRY       D10813                      Drug
NAME        Cerliponase alfa (USAN/INN);
            Cerliponase alfa (genetical recombination) (JAN);
            Brineura (TN)
SEQUENCE    SYSPEPDQRR TLPPGWVSLG RADPEEELSL TFALRQQNVE RLSELVQAVS DPSSPQYGKY
            LTLENVADLV RPSPLTLHTV QKWLLAAGAQ KCHSVITQDF LTCWLSIRQA ELLLPGAEFH
            HYVGGPTETH VVRSPHPYQL PQALAPHVDF VGGLHRFPPT SSLRQRPEPQ VTGTVGLHLG
            VTPSVIRKRY NLTSQDVGSG TSNNSQACAQ FLEQYFHDSD LAQFMRLFGG NFAHQASVAR
            VVGQQGRGRA GIEASLDVQY LMSAGANIST WVYSSPGRHE GQEPFLQWLM LLSNESALPH
            VHTVSYGDDE DSLSSAYIQR VNTELMKAAA RGLTLLFASG DSGAGCWSVS GRHQFRPTFP
            ASSPYVTTVG GTSFQEPFLI TNEIVDYISG GGFSNVFPRP SYQEEAVTKF LSSSPHLPPS
            SYFNASGRAY PDVAALSDGY WVVSNRVPIP WVSGTSASTP VFGGILSLIN EHRILSGRPP
            LGFLNPRLYQ QHGAGLFDVT RGCHESCLDE EVEGQGFCSG PGWDPVTGWG TPNFPALLKT
            LLNP
            (Disulfide bridge: 92-103, 346-507, 503-518)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB17
            Product: D10813<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (tripeptidyl peptidase)
  DISEASE   Neuronal ceroid lipofuscinosis type 2 [DS:H00149]
COMMENT     Enzyme replacement therapy product
TARGET      TPP1* [HSA_VAR:1200v1] [HSA:1200] [KO:K01279]
DBLINKS     CAS: 151662-36-1
            PubChem: 319902614
///
ENTRY       D10814                      Drug
NAME        Glecaprevir (USAN/INN)
FORMULA     C38H46F4N6O9S
EXACT_MASS  838.2983
MOL_WEIGHT  838.8653
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01983
            Product (mixture): D11014<JP/US>
EFFICACY    Antiviral, Protease inhibitor
COMMENT     Treatment of hepatitis C infection
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1365970-03-1
            PubChem: 319902615
            PDB-CCD: O31
ATOM        58
            1   C8x C     4.4800  -12.6000
            2   C8x C     4.4800  -14.0000
            3   C8x C     5.6700  -14.7000
            4   C8y C     6.9300  -14.0000
            5   C8y C     6.9300  -12.6000
            6   C8x C     5.6700  -11.9000
            7   N5x N     8.1200  -14.7000
            8   C8y C     9.3100  -14.0000
            9   C8y C     9.3100  -12.6000
            10  N5x N     8.1200  -11.9000
            11  O2x O    10.5700  -14.7000
            12  C1z C    10.5700  -11.9000
            13  C1y C    10.5700  -16.1000
            14  C2x C    11.7600  -12.6000
            15  X   F    11.2700  -10.7100
            16  X   F     9.8700  -10.7100
            17  C2x C    12.9500  -11.9000
            18  C1x C    14.1400  -12.6000
            19  O2x O    15.3300  -11.9000
            20  C1y C    16.5200  -12.6000
            21  C1y C    16.5200  -14.0000
            22  O7x O    15.3300  -14.7000
            23  C7x C    15.3300  -16.1000
            24  O6a O    16.5200  -16.8000
            25  N1x N    14.1400  -16.8000
            26  C1y C    14.1400  -18.2000
            27  C1d C    15.3300  -18.9000
            28  C5x C    12.9500  -18.9000
            29  N1y N    11.7600  -18.2000
            30  O5x O    12.9500  -20.3000
            31  C1x C    17.8500  -14.4200
            32  C1x C    18.6900  -13.3000
            33  C1x C    17.8500  -12.1800
            34  C1x C    11.7600  -16.8000
            35  C1y C    10.1500  -18.6200
            36  C1x C     9.3800  -17.1500
            37  N1b N     8.0500  -19.8100
            38  C5a C     9.4500  -19.8100
            39  O5a O    10.1500  -21.0000
            40  C1a C    16.5200  -18.2000
            41  C1a C    15.3300  -20.3000
            42  C1a C    16.5200  -19.6000
            43  C1z C     7.3500  -21.0000
            44  C5a C     5.9500  -21.0000
            45  C1x C     6.6500  -22.1900
            46  C1y C     8.0500  -22.1900
            47  C1c C     9.2400  -22.8900
            48  X   F    10.4300  -22.1900
            49  X   F     9.2400  -24.2900
            50  O5a O     5.2500  -19.8100
            51  N1b N     5.2500  -22.1900
            52  S4a S     3.8500  -22.1900
            53  C1z C     3.1500  -23.3800
            54  C1a C     1.7500  -23.3800
            55  C1x C     2.4500  -24.5700
            56  C1x C     3.8500  -24.5700
            57  O3c O     3.8500  -20.7900
            58  O3c O     2.4500  -22.1900
BOND        64
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    9  12 1
            14   11  13 1
            15   12  14 1
            16   12  15 1
            17   12  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 1 #Up
            29   26  28 1
            30   28  29 1
            31   28  30 2
            32   21  31 1
            33   31  32 1
            34   32  33 1
            35   20  33 1
            36   29  34 1
            37   34  13 1
            38   29  35 1
            39   13  36 1
            40   35  36 1
            41   37  38 1
            42   35  38 1 #Down
            43   38  39 2
            44   27  40 1
            45   27  41 1
            46   27  42 1
            47   37  43 1
            48   43  44 1 #Down
            49   45  46 1
            50   46  43 1
            51   43  45 1
            52   46  47 1 #Down
            53   47  48 1
            54   47  49 1
            55   44  50 2
            56   44  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   55  56 1
            61   56  53 1
            62   53  55 1
            63   52  57 2
            64   52  58 2
///
ENTRY       D10815                      Drug
NAME        Glecaprevir hydrate (JAN)
FORMULA     C38H46F4N6O9S. xH2O
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Chemical structure group: DG01983
            Product (mixture): D11014<JP/US>
EFFICACY    Antiviral, Protease inhibitor
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     PubChem: 375581010
ATOM        59
            1   C8x C    12.8975  -11.2151
            2   C8x C    12.8975  -12.6170
            3   C8x C    14.0891  -13.3179
            4   C8y C    15.3508  -12.6170
            5   C8y C    15.3508  -11.2151
            6   C8x C    14.0891  -10.5142
            7   N5x N    16.5424  -13.3179
            8   C8y C    17.7340  -12.6170
            9   C8y C    17.7340  -11.2151
            10  N5x N    16.5424  -10.5142
            11  O2x O    18.9957  -13.3179
            12  C1z C    18.9957  -10.5142
            13  C1y C    18.9957  -14.7198
            14  C2x C    20.1873  -11.2151
            15  X   F    19.6966   -9.3226
            16  X   F    18.2947   -9.3226
            17  C2x C    21.3789  -10.5142
            18  C1x C    22.5705  -11.2151
            19  O2x O    23.7621  -10.5142
            20  C1y C    24.9537  -11.2151
            21  C1y C    24.9537  -12.6170
            22  O7x O    23.7621  -13.3179
            23  C7x C    23.7621  -14.7198
            24  O6a O    24.9537  -15.4208
            25  N1x N    22.5705  -15.4208
            26  C1y C    22.5705  -16.7526
            27  C1d C    23.7621  -17.4535
            28  C5x C    21.3789  -17.4535
            29  N1y N    20.1873  -16.7526
            30  O5x O    21.3789  -18.8554
            31  C1x C    26.2154  -13.0376
            32  C1x C    27.0565  -11.9160
            33  C1x C    26.2154  -10.7945
            34  C1x C    20.1873  -15.4208
            35  C1y C    18.5751  -17.1731
            36  C1x C    17.8041  -15.7011
            37  N1b N    16.4723  -18.3647
            38  C5a C    17.8742  -18.3647
            39  O5a O    18.5751  -19.5563
            40  C1a C    24.9537  -16.7526
            41  C1a C    23.7621  -18.8554
            42  C1a C    24.9537  -18.1545
            43  C1z C    15.7713  -19.5563
            44  C5a C    14.3694  -19.5563
            45  C1x C    15.0704  -20.7479
            46  C1y C    16.4723  -20.7479
            47  C1c C    17.6639  -21.4489
            48  X   F    18.8555  -20.7479
            49  X   F    17.6639  -22.8508
            50  O5a O    13.6685  -18.3647
            51  N1b N    13.6685  -20.7479
            52  S4a S    12.2666  -20.7479
            53  C1z C    11.5657  -21.9396
            54  C1a C    10.1638  -21.9396
            55  C1x C    10.8647  -23.1312
            56  C1x C    12.2666  -23.1312
            57  O3c O    12.2666  -19.3461
            58  O3c O    10.8647  -20.7479
            59  O0  O    25.1300  -23.1000
BOND        64
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    9  12 1
            14   11  13 1
            15   12  14 1
            16   12  15 1
            17   12  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 1 #Up
            29   26  28 1
            30   28  29 1
            31   28  30 2
            32   21  31 1
            33   31  32 1
            34   32  33 1
            35   20  33 1
            36   29  34 1
            37   34  13 1
            38   29  35 1
            39   13  36 1
            40   35  36 1
            41   37  38 1
            42   35  38 1 #Down
            43   38  39 2
            44   27  40 1
            45   27  41 1
            46   27  42 1
            47   37  43 1
            48   43  44 1 #Down
            49   45  46 1
            50   46  43 1
            51   43  45 1
            52   46  47 1 #Down
            53   47  48 1
            54   47  49 1
            55   44  50 2
            56   44  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   55  56 1
            61   56  53 1
            62   53  55 1
            63   52  57 2
            64   52  58 2
BRACKET     1    23.1700  -23.8000   23.1700  -22.1900
            1    25.7600  -22.1900   25.7600  -23.8000
            1  x
  ORIGINAL  1   62
  REPEAT    1 
///
ENTRY       D10816                      Drug
NAME        Pibrentasvir (JAN/USAN/INN)
FORMULA     C57H65F5N10O8
EXACT_MASS  1112.4907
MOL_WEIGHT  1113.1802
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      Product (mixture): D11014<JP/US>
EFFICACY    Antiviral, NS5A inhibitor
COMMENT     Treatment of HCV infection
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1353900-92-1
            PubChem: 319902616
ATOM        80
            1   C1y C    11.7600  -17.1500
            2   C1x C    12.1800  -18.4800
            3   C1x C    13.5800  -18.4800
            4   C1y C    14.0000  -17.1500
            5   N1y N    12.8800  -16.3100
            6   C8y C    12.8800  -14.9100
            7   C8x C    14.0700  -14.2100
            8   C8y C    14.0700  -12.8100
            9   C8y C    12.8800  -12.1100
            10  C8y C    11.6900  -12.8100
            11  C8x C    11.6900  -14.2100
            12  N1y N    12.8800  -10.7100
            13  C1x C    14.0700  -10.0100
            14  C1x C    14.0700   -8.6100
            15  C1y C    12.8800   -7.9100
            16  C1x C    11.6900   -8.6100
            17  C1x C    11.6900  -10.0100
            18  C8y C    12.8800   -6.5100
            19  C8x C    14.0700   -5.8100
            20  C8x C    14.0700   -4.4100
            21  C8y C    12.8800   -3.7100
            22  C8x C    11.6900   -4.4100
            23  C8x C    11.6900   -5.8100
            24  X   F    12.8800   -2.3100
            25  X   F    15.3300  -12.1100
            26  X   F    10.5000  -12.1100
            27  C8y C    15.3300  -16.7300
            28  C8y C    10.3600  -16.7300
            29  C8x C    10.3600  -15.3300
            30  C8y C     9.1700  -14.7000
            31  C8y C     7.9800  -15.4000
            32  C8x C     7.9800  -16.8000
            33  C8y C     9.2400  -17.5000
            34  X   F     9.2400  -18.9000
            35  N5x N     8.8200  -13.2300
            36  C8y C     7.4200  -13.2300
            37  N4x N     6.9300  -14.4900
            38  C1y C     6.7200  -12.0400
            39  N1y N     7.2100  -10.7100
            40  C1x C     6.0900   -9.8700
            41  C1x C     4.9700  -10.6400
            42  C1x C     5.3900  -12.0400
            43  C5a C     8.4000  -10.0100
            44  O5a O     9.5900  -10.7100
            45  C1c C     8.4000   -8.6100
            46  N1b N     9.5900   -7.9100
            47  C1c C     7.2100   -7.9100
            48  C7a C     9.5900   -6.5100
            49  O6a O    10.7800   -5.8100
            50  O7a O     8.4000   -5.8100
            51  C1a C     8.4000   -4.4100
            52  O2a O     6.0200   -8.6100
            53  C1a C     7.2100   -6.5100
            54  C1a C     4.8300   -7.9100
            55  C8x C    15.3300  -15.2600
            56  C8y C    16.5200  -14.6300
            57  C8y C    17.7100  -15.3300
            58  C8x C    17.7100  -16.7300
            59  C8y C    16.4500  -17.4300
            60  X   F    16.4500  -18.9000
            61  N5x N    16.8700  -13.1600
            62  C8y C    18.2700  -13.1600
            63  N4x N    18.7600  -14.4200
            64  C1y C    18.9700  -11.9700
            65  N1y N    18.4800  -10.6400
            66  C1x C    19.6700   -9.8000
            67  C1x C    20.7900  -10.5700
            68  C1x C    20.3700  -11.9700
            69  C5a C    17.2900   -9.9400
            70  O5a O    16.1000  -10.6400
            71  C1c C    17.2900   -8.5400
            72  N1b N    16.1000   -7.8400
            73  C1c C    18.4800   -7.8400
            74  C7a C    16.1000   -6.4400
            75  O6a O    14.9100   -5.6700
            76  O7a O    17.2900   -5.6700
            77  C1a C    17.2900   -4.2700
            78  O2a O    19.7400   -8.5400
            79  C1a C    18.4800   -6.4400
            80  C1a C    20.9300   -7.8400
BOND        89
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28    8  25 1
            29   10  26 1
            30    4  27 1 #Up
            31    1  28 1 #Down
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   33  34 1
            39   30  35 1
            40   35  36 2
            41   36  37 1
            42   31  37 1
            43   38  36 1 #Down
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   38  42 1
            49   43  44 2
            50   43  39 1
            51   43  45 1
            52   45  46 1 #Down
            53   45  47 1
            54   46  48 1
            55   48  49 2
            56   48  50 1
            57   50  51 1
            58   47  52 1 #Down
            59   47  53 1
            60   52  54 1
            61   27  55 2
            62   55  56 1
            63   56  57 2
            64   57  58 1
            65   58  59 2
            66   59  60 1
            67   56  61 1
            68   61  62 2
            69   62  63 1
            70   57  63 1
            71   64  62 1 #Up
            72   64  65 1
            73   65  66 1
            74   66  67 1
            75   67  68 1
            76   64  68 1
            77   69  70 2
            78   69  65 1
            79   69  71 1
            80   71  72 1 #Up
            81   71  73 1
            82   72  74 1
            83   74  75 2
            84   74  76 1
            85   76  77 1
            86   73  78 1 #Up
            87   73  79 1
            88   78  80 1
            89   59  27 1
///
ENTRY       D10817                      Drug
NAME        Avelumab (USAN);
            Avelumab (genetical recombination) (JAN);
            Bavencio (TN)
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYIMMWVRQA PGKGLEWVSS IYPSGGITFY
            ADTVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARIK LGTVTTVDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG GYNYVSWYQQ HPGKAPKLMI YDVSNRPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC SSYTSSSTRV FGTGTKVTVL GQPKANPTVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADGSPVK AGVETTKPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H147-H203, H223-L215, H2229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'215, H'264-H'324, H'370-H'428, L22-L90, H138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FF04
            Product: D10817<JP/US>
EFFICACY    Antineoplastic, Immunomodulator, Anti-PD-L1 antibody
  DISEASE   Merkel cell carcinoma [DS:H01555]
            Urothelial carcinoma [DS:H00022]
            Renal cell carcinoma [DS:H00021]
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
INTERACTION  
DBLINKS     CAS: 1537032-82-8
            PubChem: 319902617
///
ENTRY       D10818                      Drug
NAME        Lonoctocog alfa (INN);
            Lonoctocog alfa (genetical recombination) (JAN);
            Afstyla (TN)
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
COMMENT     Recombinant DNA derived B domain deleted single-chain human blood coagulation factor VIII [HSA:2157] [KO:K03899]
INTERACTION  
DBLINKS     CAS: 1388129-63-2
            PubChem: 319902618
///
ENTRY       D10819                      Drug
NAME        Aflibercept beta (genetical recombination) (JAN)
SEQUENCE    SDTGRPFVEM YSEIPEIIHM TEGRELVIPC RVTSPNITVT LKKFPLDTLI PDGKRIIWDS
            RKGFIISNAT YKEIGLLTCE ATVNGHLYKT NYLTHRQTNT IIDVVLSPSH GIELSVGEKL
            VLNCTARTEL NVGIDFNWEY PSSKHQHKKL VNRDLKTQSG SEMKKFLSTL TIDGVTRSDQ
            GLYTCAASSG LMTKKNSTFV RVHEKDKTHT CPPCPAPELL GGPSVFLFPP KPKDTLMISR
            TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN
            GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TCLVKGFYPS
            DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC SVMHEALHNH
            YTQKSLSLSP GK
            (Disulfide bridge: 30-79, 124-185, 246-306, 352-410, 211-211', 214-214')
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            Product: D10819<JP>
EFFICACY    Antineoplastic, Angiogenesis inhibitor, VEGF inhibitor
TARGET      VEGFA [HSA:7422] [KO:K05448]
            VEGFB [HSA:7423] [KO:K16858]
            PGF [HSA:5228] [KO:K16859]
INTERACTION  
DBLINKS     PubChem: 319902619
///
ENTRY       D10820                      Drug
NAME        Olipudase alfa (USAN/INN);
            Olipudase alfa (genetical recombination) (JAN);
            Xenpozyme (TN)
FORMULA     C2900H4373N783O791S24
EXACT_MASS  63590.933
MOL_WEIGHT  63631.0831
SEQUENCE    HPLSPQGHPA RLHRIVPRLR DVFGWGNLTC PICKGLFTAI NLGLKKEPNV ARVGSVAIKL
            CNLLKIAPPA VCQSIVHLFE DDMVEVWRRS VLSPSEACGL LLGSTCGHWD IFSSWNISLP
            TVPKPPPKPP SPPAPGAPVS RILFLTDLHW DHDYLEGTDP DCADPLCCRR GSGLPPASRP
            GAGYWGEYSK CDLPLRTLES LLSGLGPAGP FDMVYWTGDI PAHDVWHQTR QDQLRALTTV
            TALVRKFLGP VPVYPAVGNH ESTPVNSFPP PFIEGNHSSR WLYEAMAKAW EPWLPAEALR
            TLRIGGFYAL SPYPGLRLIS LNMNFCSREN FWLLINSTDP AGQLQWLVGE LQAAEDRGDK
            VHIIGHIPPG HCLKSWSWNY YRIVARYENT LAAQFFGHTH VDEFEVFYDE ETLSRPLAVA
            FLAPSATTYI GLNPGYRVYQ IDGNYSGSSH VVLDHETYIL NLTQANIPGA IPHWQLLYRA
            RETYGLPNTL PTAWHNLVYR MRGDMQLFQT FWFLYHKGHP PSEPCGTPCR LATLCAQLSA
            RADSPALCRH LMPDGSLPEA QSLWPRPLFC
            (Disulfide bridge: 43-119, 46-111, 74-85, 175-180, 181-204, 339-385, 538-542, 548-561)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            Product: D10820<JP>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (acid sphingomyelinase)
  DISEASE   Acid sphingomyelinase deficiency [DS:H00137]
COMMENT     Enzyme replacement therapy product
            Treatment of Niemann-Pick disease type A/B
TARGET      SMPD1* [HSA_VAR:6609v1] [HSA:6609] [KO:K12350]
INTERACTION  
DBLINKS     CAS: 927883-84-9
            PubChem: 319902620
///
ENTRY       D10821                      Drug
NAME        Emicizumab (USAN/INN);
            Emicizumab (genetical recombination) (JAN);
            Hemlibra (TN)
FORMULA     C2164H3334N572O690S18
EXACT_MASS  48949.8354
MOL_WEIGHT  48980.2152
SEQUENCE    (Heavy chain)
            QVQLVESGGG LVQPGGSLRL SCAASGFTFS YYDIQWVRQA PGKGLEWVSS ISPSGQSTYY
            RREVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARRT GREYGGGWYF DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQKE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QEGNVFSCSV MHEALHNRYT QKSLSLSP
            (heavy chain)
            QVQLVQSGSE LKKPGASVKV SCKASGYTFT DNNMDWVRQA PGQGLEWMGD INTRSGGSIY
            NEEFQDRVIM TVDKSTDTAY MELSSLRSED TATYHCARRK SYGYYLDEWG EGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY TCNVDHKPSN TKVDKRVESK YGPPCPPCPA PEFLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQESL SLSP
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASRNIE RQLAWYQQKP GQAPELLIYQ ASRKESGVPD
            RFSGSRYGTD FTLTISSLQP EDIATYYCQQ YSDPPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H137-L214, H150-H206, H229-h225, H232-h228, H264-H324, H370-H428, h22-h96, h133-L'214, h146-h202, h260-h320, h366-h424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      Therapeutic category: 6349
            ATC code: B02BX06
            Product: D10821<JP/US>
EFFICACY    Bleeding suppressant, Factor VIII replacement
  DISEASE   Hemophilia A [DS:H00219]
COMMENT     Monoclonal antibody; bispecific antibody
            Preventing bleeding in adults and children with hemophilia A
TARGET      F9 [HSA:2158] [KO:K01321]
            F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 1610943-06-0
            PubChem: 319902621
///
ENTRY       D10822                      Drug
NAME        Ciprofloxacin hydrate (JAN);
            Ciprofloxacin hemiheptahydrate
FORMULA     (C17H18FN3O3)2. 7H2O
EXACT_MASS  788.3404
MOL_WEIGHT  788.79
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
            Metabolizing enzyme inhibitor
             DG01634  CYP1A2 inhibitor
REMARK      ATC code: J01MA02 S01AE03 S02AA15 S03AA07
            Chemical structure group: DG00617
            Product (DG00617): D00186<JP/US> D02216<JP/US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION CYP inhibition: CYP1A2 [HSA:1544]
DBLINKS     PubChem: 319902622
ATOM        55
            1   C8y C    16.8474  -14.8819
            2   C8y C    16.8474  -16.2858
            3   C8x C    18.0407  -16.9878
            4   C8y C    19.3042  -16.2858
            5   C8y C    19.3042  -14.8819
            6   C8x C    18.0407  -14.1799
            7   N4y N    20.4976  -16.9878
            8   C8x C    21.6909  -16.2858
            9   C8y C    21.6909  -14.8819
            10  C8y C    20.4976  -14.1799
            11  N1y N    15.6540  -16.9878
            12  C1x C    14.4607  -16.2858
            13  C1x C    13.1971  -16.9878
            14  N1x N    13.1971  -18.3917
            15  C1x C    14.3905  -19.0937
            16  C1x C    15.6540  -18.3917
            17  X   F    15.6540  -14.1799
            18  O5x O    20.4976  -12.7760
            19  C6a C    22.8843  -14.1799
            20  O6a O    24.0776  -14.8819
            21  O6a O    22.8843  -12.7760
            22  C1y C    20.4976  -18.3917
            23  C1x C    21.1995  -19.5850
            24  C1x C    19.7956  -19.5850
            25  O0  O    29.6800  -19.4600
            26  C8y C    16.8474  -14.8819
            27  C8y C    16.8474  -16.2858
            28  C8x C    18.0407  -16.9878
            29  C8y C    19.3042  -16.2858
            30  C8y C    19.3042  -14.8819
            31  C8x C    18.0407  -14.1799
            32  C8y C    20.4976  -14.1799
            33  C8y C    21.6909  -14.8819
            34  C8x C    21.6909  -16.2858
            35  N4y N    20.4976  -16.9878
            36  C1y C    20.4976  -18.3917
            37  C1x C    21.1995  -19.5850
            38  C1x C    19.7956  -19.5850
            39  C6a C    22.8843  -14.1799
            40  O6a O    24.0776  -14.8819
            41  O6a O    22.8843  -12.7760
            42  O5x O    20.4976  -12.7760
            43  N1y N    15.6540  -16.9878
            44  C1x C    14.4607  -16.2858
            45  C1x C    13.1971  -16.9878
            46  N1x N    13.1971  -18.3917
            47  C1x C    14.3905  -19.0937
            48  C1x C    15.6540  -18.3917
            49  X   F    15.6540  -14.1799
            50  O0  O    29.6800  -19.4600
            51  O0  O    29.6800  -19.4600
            52  O0  O    29.6800  -19.4600
            53  O0  O    29.6800  -19.4600
            54  O0  O    29.6800  -19.4600
            55  O0  O    29.6800  -19.4600
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  35 1
            35   35  34 1
            36   34  33 2
            37   33  32 1
            38   30  32 1
            39   27  43 1
            40   43  44 1
            41   44  45 1
            42   45  46 1
            43   46  47 1
            44   47  48 1
            45   43  48 1
            46   26  49 1
            47   32  42 2
            48   33  39 1
            49   39  40 1
            50   39  41 2
            51   35  36 1
            52   36  37 1
            53   36  38 1
            54   37  38 1
BRACKET     1    12.1800  -20.2300   12.1800  -11.5500
            1    24.9200  -11.5500   24.9200  -20.2300
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  22  23  24  19  20  21
            1   18  11  12  13  14  15  16  17
  REPEAT    1   26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
            1   42  43  44  45  46  47  48  49
            2    27.3000  -20.2300   27.3000  -18.4100
            2    30.5900  -18.4100   30.5900  -20.2300
            2  7
  ORIGINAL  2   25
  REPEAT    2   50  51  52  53  54  55
///
ENTRY       D10823                      Drug
NAME        Clopidogrel hydrochloride;
            Clopidogrel (TN)
FORMULA     C16H16ClNO2S. HCl
EXACT_MASS  357.0357
MOL_WEIGHT  358.2827
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      ATC code: B01AC04
            Chemical structure group: DG00155
            Product (DG00155): D00769<JP/US>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
COMMENT     Thienopyridine derivative
TARGET      P2RY12 [HSA:64805] [KO:K04298]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2B6 [HSA:1555]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 120202-65-5
            PubChem: 319902623
ATOM        22
            1   N1y N    18.7472  -15.8092
            2   C1c C    17.5580  -16.5087
            3   C1x C    19.9364  -16.5087
            4   C1x C    18.7472  -14.4102
            5   C8y C    16.3688  -15.8092
            6   C7a C    17.5580  -17.9078
            7   C8y C    21.1955  -15.8092
            8   C1x C    19.9364  -13.7106
            9   C8y C    16.3688  -14.4102
            10  C8x C    15.1097  -16.5087
            11  O7a O    16.3688  -18.6073
            12  O6a O    18.7472  -18.6073
            13  C8y C    21.1955  -14.4102
            14  C8x C    22.5246  -16.2289
            15  C8x C    15.1097  -13.7106
            16  X   Cl   17.5580  -13.7106
            17  C8x C    13.9205  -15.8092
            18  C1a C    15.1097  -17.9078
            19  S2x S    22.5246  -13.9905
            20  C8x C    23.3641  -15.1097
            21  C8x C    13.9205  -14.4102
            22  X   Cl   22.9600  -18.7600
BOND        23
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 1
            8     6  12 2
            9     7  13 2
            10    7  14 1
            11    9  15 2
            12    9  16 1
            13   10  17 1
            14   11  18 1
            15   13  19 1
            16   14  20 2
            17   15  21 1
            18    8  13 1
            19   17  21 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
///
ENTRY       D10824                      Drug
NAME        Clopidogrel besilate;
            Clopidogrel besylate;
            Clopidogrel (TN)
FORMULA     C16H16ClNO2S. C6H6O3S
EXACT_MASS  479.0628
MOL_WEIGHT  479.9968
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
               DG01808  Thienopyridine
             DG01809  P2Y12 receptor antagonist
              DG01808  Thienopyridine
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      ATC code: B01AC04
            Chemical structure group: DG00155
            Product (DG00155): D00769<JP/US>
EFFICACY    Anticoagulant, Platelet aggregation inhibitor, Purinergic receptor P2Y12 antagonist
COMMENT     Thienopyridine derivative
TARGET      P2RY12 [HSA:64805] [KO:K04298]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576], CYP1A2 [HSA:1544], CYP2B6 [HSA:1555]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 744256-69-7
            PubChem: 319902624
ATOM        31
            1   N1y N    18.7472  -15.8092
            2   C1c C    17.5580  -16.5087
            3   C1x C    19.9364  -16.5087
            4   C1x C    18.7472  -14.4102
            5   C8y C    16.3688  -15.8092
            6   C7a C    17.5580  -17.9078
            7   C8y C    21.1955  -15.8092
            8   C1x C    19.9364  -13.7106
            9   C8y C    16.3688  -14.4102
            10  C8x C    15.1097  -16.5087
            11  O7a O    16.3688  -18.6073
            12  O6a O    18.7472  -18.6073
            13  C8y C    21.1955  -14.4102
            14  C8x C    22.5246  -16.2289
            15  C8x C    15.1097  -13.7106
            16  X   Cl   17.5580  -13.7106
            17  C8x C    13.9205  -15.8092
            18  C1a C    15.1097  -17.9078
            19  S2x S    22.5246  -13.9905
            20  C8x C    23.3641  -15.1097
            21  C8x C    13.9205  -14.4102
            22  C8x C    25.4800  -17.2200
            23  C8x C    25.4800  -18.6200
            24  C8x C    26.6924  -19.3200
            25  C8x C    27.9049  -18.6200
            26  C8x C    27.9049  -17.2200
            27  C8y C    26.6924  -16.5200
            28  S4a S    26.6924  -15.1202
            29  O1d O    25.2924  -15.1202
            30  O1d O    28.0924  -15.1202
            31  O1d O    26.6924  -13.7202
BOND        33
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     5  10 2
            7     6  11 1
            8     6  12 2
            9     7  13 2
            10    7  14 1
            11    9  15 2
            12    9  16 1
            13   10  17 1
            14   11  18 1
            15   13  19 1
            16   14  20 2
            17   15  21 1
            18    8  13 1
            19   17  21 2
            20   19  20 1
            21    1   2 1
            22    1   3 1
            23    1   4 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   27  28 1
            31   28  29 2
            32   28  30 2
            33   28  31 1
///
ENTRY       D10825                      Drug
NAME        Opicapone (JAN/USAN/INN);
            Ongentys (TN)
FORMULA     C15H10Cl2N4O6
EXACT_MASS  411.9977
MOL_WEIGHT  413.1691
CLASS       Neuropsychiatric agent
             DG01967  Antiparkinson agent
              DG02909  COMT inhibitor
REMARK      Therapeutic category: 1169
            ATC code: N04BX04
            Product: D10825<JP/US>
EFFICACY    Antiparkinsonian, COMT inhibitor
  DISEASE   Parkinson's disease [DS:H00057]
COMMENT     Nitrocactechols
            Treatment of Parkinson's disease
TARGET      COMT [HSA:1312] [KO:K00545]
INTERACTION Enzyme inhibition: COMT [HSA:1312]
DBLINKS     CAS: 923287-50-7
            PubChem: 319902625
ATOM        27
            1   C8y C    17.2900  -16.1700
            2   C8y C    17.2900  -14.7700
            3   C8x C    16.1000  -14.0700
            4   C8y C    14.8400  -14.7700
            5   C8x C    14.8400  -16.1700
            6   C8y C    16.1000  -16.8700
            7   C8y C    13.6500  -14.0700
            8   O1a O    16.1000  -18.2700
            9   O1a O    18.4800  -16.8700
            10  N2b N    18.4800  -14.0700 #+
            11  O2x O    13.2300  -12.7400
            12  N5x N    11.8300  -12.7400
            13  C8y C    11.4100  -14.0700
            14  N5x N    12.5300  -14.9100
            15  C8y C    10.2200  -16.1700
            16  C8y C    10.2200  -14.7700
            17  C8y C     9.0300  -14.0700
            18  N4y N     7.7700  -14.7700
            19  C8y C     7.7700  -16.1700
            20  C8y C     9.0300  -16.8700
            21  X   Cl    9.0300  -18.2700
            22  C1a C     6.5800  -16.8700
            23  C1a C    11.4100  -16.8700
            24  O3a O     6.5800  -14.0700
            25  X   Cl    9.0300  -12.6700
            26  O3a O    19.6700  -14.7700 #-
            27  O3a O    18.4800  -12.6700
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     6   8 1
            9     1   9 1
            10    2  10 1
            11    7  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14   7 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 2
            22   20  21 1
            23   19  22 1
            24   15  23 1
            25   18  24 2
            26   17  25 1
            27   16  13 1
            28   10  26 1
            29   10  27 2
///
ENTRY       D10826            Mixture   Drug
NAME        Saxagliptin and dapagliflozin;
            Qtern (TN)
COMPONENT   (Saxagliptin [DR:D08996] | Saxagliptin hydrate [DR:D09753] | Saxagliptin hydrochloride [DR:D10262]), (Dapagliflozin [DR:D08897] | Dapagliflozin propanediol [DR:D09763])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03035  Combination of DPP-4 inhibitor and SGLT2 inhibitor
REMARK      ATC code: A10BD21
            Product: D10826<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 319902626
///
ENTRY       D10827            Mixture   Drug
NAME        Sofosbuvir and velpatasvir;
            Epclusa (TN)
COMPONENT   Sofosbuvir [DR:D10366], Velpatasvir [DR:D10806]
CLASS       Antiviral
             DG03198  Anti-HCV agent
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AP55
            Product: D10827<JP/US>
EFFICACY    Antiviral
  DISEASE   Hepatitis C virus infection [DS:H00413]
COMMENT     Sofosbuvir and Velpatasvir are substrates of BCRP and P-gp.
            Velpatasvir is metabolized by CYP2B6, CYP2C8 and CYP3A4, and it is an inhibitor of the following transporters: P-gp, BCRP, OATP1B1 and OATP1B3.
TARGET      HCV NS5A [KO:K22275]
            HCV NS5B [KO:K22472]
METABOLISM  Enzyme: CYP2B6 [HSA:1555], CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     PubChem: 319902627
///
ENTRY       D10828                      Drug
NAME        Lutetium (177Lu) chloride;
            EndolucinBeta (TN)
FORMULA     Lu. 3Cl
EXACT_MASS  281.8503
MOL_WEIGHT  281.326
EFFICACY    Diagnostic aid, Radioactive agent
DBLINKS     CAS: 16434-14-3
            PubChem: 319902628
ATOM        4
            1   Z   Lu   16.6600  -15.2600 #3+
            2   X   Cl   16.6600  -13.6500 #-
            3   X   Cl   15.3300  -16.9400 #-
            4   X   Cl   18.2000  -16.9400 #-
BOND        0
///
ENTRY       D10829                      Drug
NAME        Rasagiline tartrate;
            Rasagiline (TN)
FORMULA     (C12H13N)2. C4H6O6
EXACT_MASS  492.226
MOL_WEIGHT  492.5635
CLASS       Neuropsychiatric agent
             DG01568  MAO inhibitor
              DG01512  Monoamine oxidase B inhibitor
             DG01967  Antiparkinson agent
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: N04BD02
            Chemical structure group: DG00865
            Product (DG00865): D02562<JP/US>
EFFICACY    Antiparkinsonian, Monoamine oxidase B (MAO-B) inhibitor
TARGET      MAOB [HSA:4129] [KO:K00274]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 136236-52-7
            PubChem: 319902629
ATOM        36
            1   C8y C    17.3655  -15.9650
            2   C8y C    17.3655  -14.5646
            3   C8x C    16.1751  -13.8644
            4   C8x C    14.9847  -14.5646
            5   C8x C    14.9847  -15.9650
            6   C8x C    16.1751  -16.6653
            7   C1y C    18.6959  -16.3852
            8   C1x C    19.5362  -15.2648
            9   C1x C    18.6959  -14.0744
            10  N1b N    18.6959  -17.7856
            11  C1b C    19.9563  -18.4858
            12  C3b C    21.1467  -17.7856
            13  C3a C    22.3370  -17.0854
            14  C6a C    28.0000  -16.1700
            15  C1c C    29.2124  -16.8700
            16  O6a O    26.7876  -16.8700
            17  O6a O    28.0000  -14.7700
            18  C1c C    30.4079  -16.1796
            19  C6a C    31.5953  -16.8651
            20  O6a O    32.7865  -16.1771
            21  O6a O    31.5955  -18.2698
            22  O1a O    29.2125  -18.2698
            23  O1a O    30.4080  -14.7703
            24  C8y C    17.3655  -15.9650
            25  C8y C    17.3655  -14.5646
            26  C8x C    16.1751  -13.8644
            27  C8x C    14.9847  -14.5646
            28  C8x C    14.9847  -15.9650
            29  C8x C    16.1751  -16.6653
            30  C1x C    18.6959  -14.0744
            31  C1x C    19.5362  -15.2648
            32  C1y C    18.6959  -16.3852
            33  N1b N    18.6959  -17.7856
            34  C1b C    19.9563  -18.4858
            35  C3b C    21.1467  -17.7856
            36  C3a C    22.3370  -17.0854
BOND        37
            1    14  15 1
            2    14  16 1
            3    14  17 2
            4    15  18 1
            5    18  19 1
            6    19  20 1
            7    19  21 2
            8    15  22 1 #Up
            9    18  23 1 #Up
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    1   7 1
            17    7   8 1
            18    8   9 1
            19    2   9 1
            20    7  10 1 #Up
            21   10  11 1
            22   11  12 1
            23   12  13 3
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   24  32 1
            31   32  31 1
            32   31  30 1
            33   25  30 1
            34   32  33 1 #Up
            35   33  34 1
            36   34  35 1
            37   35  36 3
BRACKET     1    14.2800  -19.1100   14.2800  -13.2300
            1    23.8000  -13.2300   23.8000  -19.1100
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9   8   7  10  11  12  13
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36
///
ENTRY       D10830                      Drug
NAME        Efmoroctocog alfa (INN);
            Elocta (TN)
SEQUENCE    (Heavy chain)
            ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL FVEFTDHLFN
            IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA VGVSYWKASE GAEYDDQTSQ
            REKEDDKVFP GGSHTYVWQV LKENGPMASD PLCLTYSYLS HVDLVKDLNS GLIGALLVCR
            EGSLAKEKTQ TLHKFILLFA VFDEGKSWHS ETKNSLMQDR DAASARAWPK MHTVNGYVNR
            SLPGLIGCHR KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL
            MDLGQFLLFC HISSHQHDGM EAYVKVDSCP EEPQLRMKNN EEAEDYDDDL TDSEMDVVRF
            DDDNSPSFIQ IRSVAKKHPK TWVHYIAAEE EDWDYAPLVL APDDRSYKSQ YLNNGPQRIG
            RKYKKVRFMA YTDETFKTRE AIQHESGILG PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI
            TDVRPLYSRR LPKGVKHLKD FPILPGEIFK YKWTVTVEDG PTKSDPRCLT RYYSSFVNME
            RDLASGLIGP LLICYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG
            VQLEDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SIGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR GMTALLKVSS CDKNTGDYYE
            DSYEDISAYL LSKNNAIEPR SFSQNPPVLK RHQREITRTT LQSDQEEIDY DDTISVEMKK
            EDFDIYDEDE NQSPRSFQKK TRHYFIAAVE RLWDYGMSSS PHVLRNRAQS GSVPQFKKVV
            FQEFTDGSFT QPLYRGELNE HLGLLGPYIR AEVEDNIMVT FRNQASRPYS FYSSLISYEE
            DQRQGAEPRK NFVKPNETKT YFWKVQHHMA PTKDEFDCKA WAYFSDVDLE KDVHSGLIGP
            LLVCHTNTLN PAHGRQVTVQ EFALFFTIFD ETKSWYFTEN MERNCRAPCN IQMEDPTFKE
            NYRFHAINGY IMDTLPGLVM AQDQRIRWYL LSMGSNENIH SIHFSGHVFT VRKKEEYKMA
            LYNLYPGVFE TVEMLPSKAG IWRVECLIGE HLHAGMSTLF LVYSNKCQTP LGMASGHIRD
            FQITASGQYG QWAPKLARLH YSGSINAWST KEPFSWIKVD LLAPMIIHGI KTQGARQKFS
            SLYISQFIIM YSLDGKKWQT YRGNSTGTLM VFFGNVDSSG IKHNIFNPPI IARYIRLHPT
            HYSIRSTLRM ELMGCDLNSC SMPLGMESKA ISDAQITASS YFTNMFATWS PSKARLHLQG
            RSNAWRPQVN NPKEWLQVDF QKTMKVTGVT TQGVKSLLTS MYVKEFLISS SQDGHQWTLF
            FQNGKVKVFQ GNQDSFTPVV NSLDPPLLTR YLRIHPQSWV HQIALRMEVL GCEAQDLYDK
            THTCPPCPAP ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV
            EVHNAKTKPR EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ
            PREPQVYTLP PSRDELTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG
            SFFLYSKLTV DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPG
            (Lignt chain)
            DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPG
            (Disulfide bridge: H153-H179, H248-H329, H528-H554, H630-H711, H938-H964, H1005-H1009, H1127-H1275, H1280-H1432, H1444-L6, H1447-L9, H1479-H1539, H1585-H1643, L41-L101, L147-L205)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant
COMMENT     Therapeutic area: Hemophilia A
INTERACTION  
DBLINKS     CAS: 1270012-79-7
            PubChem: 319902630
///
ENTRY       D10831                      Drug
NAME        Susoctocog alfa (INN);
            Susoctocog alfa (genetical recombination) (JAN);
            Obizur (TN)
SEQUENCE    AIRRYYLGAV ELSWDYRQSE LLRELHVDTR FPATAPGALP LGPSVLYKKT VFVEFTDQLF
            SVARPRPPWM GLLGPTIQAE VYDTVVVTLK NMASHPVSLH AVGVSFWKSS EGAEYEDHTS
            QREKEDDKVL PGKSQTYVWQ VLKENGPTAS DPPCLTYSYL SHVDLVKDLN SGLIGALLVC
            REGSLTRERT QNLHEFVLLF AVFDEGKSWH SARNDSWTRA MDPAPARAQP AMHTVNGYVN
            RSLPGLIGCH KKSVYWHVIG MGTSPEVHSI FLEGHTFLVR HHRQASLEIS PLTFLTAQTF
            LMDLGQFLLF CHISSHHHGG MEAHVRVESC AEEPQLRRKA DEEEDYDDNL YDSDMDVVRL
            DGDDVSPFIQ IRSVAKKHPK TWVHYISAEE EDWDYAPAVP SPSDRSYKSL YLNSGPQRIG
            RKYKKARFVA YTDVTFKTRK AIPYESGILG PLLYGEVGDT LLIIFKNKAS RPYNIYPHGI
            TDVSALHPGR LLKGWKHLKD MPILPGETFK YKWTVTVEDG PTKSDPRCLT RYYSSSINLE
            KDLASGLIGP LLICYKESVD QRGNQMMSDK RNVILFSVFD ENQSWYLAEN IQRFLPNPDG
            LQPQDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SVGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWVL GCHNSDLRNR GMTALLKVYS CDRDIGDYYD
            NTYEDIPGFL LSGKNVIEPR SFAQNSRPPS ASAPKPPVLR RHQRDISLPT FQPEEDKMDY
            DDIFSTETKG EDFDIYGEDE NQDPRSFQKR TRHYFIAAVE QLWDYGMSES PRALRNRAQN
            GEVPRFKKVV FREFADGSFT QPSYRGELNK HLGLLGPYIR AEVEDNIMVT FKNQASRPYS
            FYSSLISYPD DQEQGAEPRH NFVQPNETRT YFWKVQHHMA PTEDEFDCKA WAYFSDVDLE
            KDVHSGLIGP LLICRANTLN AAHGRQVTVQ EFALFFTIFD ETKSWYFTEN VERNCRAPCH
            LQMEDPTLKE NYRFHAINGY VMDTLPGLVM AQNQRIRWYL LSMGSNENIH SIHFSGHVFS
            VRKKEEYKMA VYNLYPGVFE TVEMLPSKVG IWRIECLIGE HLQAGMSTTF LVYSKECQAP
            LGMASGRIRD FQITASGQYG QWAPKLARLH YSGSINAWST KDPHSWIKVD LLAPMIIHGI
            MTQGARQKFS SLYISQFIIM YSLDGRNWQS YRGNSTGTLM VFFGNVDASG IKHNIFNPPI
            VARYIRLHPT HYSIRSTLRM ELMGCDLNSC SMPLGMQNKA ISDSQITASS HLSNIFATWS
            PSQARLHLQG RTNAWRPRVS SAEEWLQVDL QKTVKVTGIT TQGVKSLLSS MYVKEFLVSS
            SQDGRRWTLF LQDGHTKVFQ GNQDSSTPVV NALDPPLFTR YLRIHPTSWA QHIALRLEVL
            GCEAQDLY
            (Disulfide bridge: 154-180, 249-330, 528-554, 630-711, 948-974, 1015-1019, 1137-1285, 1290-1442)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant
COMMENT     Therapeutic area: Hemophilia A
INTERACTION  
DBLINKS     CAS: 1339940-90-7
            PubChem: 319902631
///
ENTRY       D10832            Mixture   Drug
NAME        Darunavir and cobicistat;
            Prezcobix (TN);
            Rezolsta (TN)
  ABBR      DRV/c
COMPONENT   (Darunavir ethanolate [DR:D06478] | Darunavir [DR:D03656]), Cobicistat [DR:D09881]
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR14
            Product: D10832<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
INTERACTION  
DBLINKS     PubChem: 319902632
///
ENTRY       D10833                      Drug
NAME        Ferric maltol (USAN/INN);
            Accrufer (TN);
            Feraccru (TN)
FORMULA     (C6H5O3)3. Fe
EXACT_MASS  431.0065
MOL_WEIGHT  431.1513
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      ATC code: B03AB10
            Product: D10833<US>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
COMMENT     Treatment of iron deficiency
INTERACTION  
DBLINKS     CAS: 33725-54-1
            PubChem: 319902633
ATOM        28
            1   C8x C    16.8000  -11.1300
            2   C8y C    16.8000  -12.5300
            3   C8y C    15.6100  -13.2300
            4   C8y C    14.4200  -12.5300
            5   O2x O    14.4200  -11.1300
            6   C8x C    15.6100  -10.4300
            7   C1a C    13.1600  -13.2300
            8   O5x O    18.0600  -13.2300
            9   O1a O    15.6100  -14.6300 #-
            10  C8y C    16.8000  -19.8100
            11  C8y C    16.8000  -21.2100
            12  O2x O    15.6100  -21.9100
            13  C8x C    14.4200  -21.2100
            14  C8x C    14.4200  -19.8100
            15  C8y C    15.6100  -19.1800
            16  O5x O    15.6100  -17.7800
            17  O1a O    18.0600  -19.1800 #-
            18  C1a C    18.0600  -21.9100
            19  O2x O    24.1500  -15.6800
            20  C8x C    24.1500  -17.0800
            21  C8x C    22.9600  -17.7800
            22  C8y C    21.7700  -17.0800
            23  C8y C    21.7700  -15.6800
            24  C8y C    22.9600  -14.9800
            25  O5x O    20.5100  -17.7800
            26  O1a O    20.5100  -14.9100 #-
            27  C1a C    22.9600  -13.5800
            28  Z   Fe   17.8500  -16.4500 #3+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     2   8 2
            9     3   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 1
            16   15  16 2
            17   10  17 1
            18   11  18 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   19  24 1
            25   22  25 2
            26   23  26 1
            27   24  27 1
///
ENTRY       D10834                      Drug
NAME        Tenofovir disoproxil phosphate
FORMULA     C19H30N5O10P. H3PO4
EXACT_MASS  617.1499
MOL_WEIGHT  617.4379
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      ATC code: J05AF07
            Chemical structure group: DG01223
            Product (DG01223): D01982<JP/US> D10605<JP/US>
            Product (mixture): D02297<JP/US> D11395<US> D11396<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
COMMENT     Active form of prodrug: Tenofovir [CPD:C17407]
TARGET      HBV reverse transcriptase [KO:K21037]
            HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 1453166-76-1
            PubChem: 319902634
ATOM        40
            1   C8y C    20.6991  -15.3146
            2   C8y C    20.6991  -13.8460
            3   N4y N    19.3705  -15.7341
            4   N5x N    21.9579  -15.9439
            5   N5x N    19.3705  -13.4265
            6   C8y C    21.9579  -13.2167
            7   C8x C    18.5313  -14.6153
            8   C8x C    23.1467  -15.3146
            9   N5x N    23.1467  -13.8460
            10  N1a N    21.9579  -11.8880
            11  C1b C    19.3705  -17.1327
            12  C1c C    18.1817  -17.8320
            13  O2a O    16.9929  -17.1327
            14  C1b C    15.7341  -17.8320
            15  P1b P    14.5453  -17.1327
            16  O2b O    13.3565  -16.4334
            17  O2b O    13.8460  -18.3215
            18  O1c O    15.2446  -15.9439
            19  C1b C    13.3565  -15.0348
            20  C1b C    13.8460  -19.7201
            21  O7a O    12.0978  -14.3355
            22  C7a C    10.9090  -15.0348
            23  O7a O     9.7202  -14.3355
            24  C1c C     8.4615  -15.0348
            25  C1a C     7.2727  -14.3355
            26  O7a O    12.5873  -20.4893
            27  C7a C    11.3985  -19.7900
            28  O7a O    10.2097  -20.4893
            29  C1c C     8.9510  -19.7900
            30  C1a C     7.7622  -20.4893
            31  O6a O    10.9090  -16.4334
            32  C1a C     8.4615  -16.4334
            33  O6a O    11.3985  -18.3915
            34  C1a C     8.9510  -18.3915
            35  C1a C    18.1817  -19.2306
            36  P1b P    25.7600  -19.1100
            37  O1c O    25.7600  -17.7100
            38  O1c O    27.1600  -19.1100
            39  O1c O    24.3600  -19.1100
            40  O1c O    25.7600  -20.5100
BOND        40
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2
            20   16  19 1
            21   17  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   22  31 2
            33   24  32 1
            34   27  33 2
            35   29  34 1
            36   12  35 1 #Up
            37   36  37 2
            38   36  38 1
            39   36  39 1
            40   36  40 1
///
ENTRY       D10835            Mixture   Drug
NAME        Emtricitabine and tenofovir alafenamide;
            Descovy (TN)
COMPONENT   Emtricitabine [DR:D01199], (Tenofovir alafenamide fumarate [DR:D10605] | Tenofovir alafenamide [DR:D10428])
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG03001  CTSA substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AR17
            Product: D10835<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV infection [DS:H01563]
COMMENT     Tenofovir alafenamide is a substrate of cathepsin A, CYP3A and P-gp.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CTSA [HSA:5476], CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 319902635
///
ENTRY       D10836            Mixture   Drug
NAME        Emtricitabine, rilpivirine and tenofovir alafenamide;
            Odefsey (TN)
COMPONENT   Emtricitabine [DR:D01199], (Rilpivirine hydrochloride [DR:D09958] | Rilpivirine [DR:D09720]), (Tenofovir alafenamide fumarate [DR:D10605] | Tenofovir alafenamide [DR:D10428])
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG03001  CTSA substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AR19
            Product: D10836<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Rilpivirine is primarily metabolized by CYP3A.
            Tenofovir alafenamide is a substrate of cathepsin A, CYP3A and P-gp.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CTSA [HSA:5476], CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     PubChem: 319902636
///
ENTRY       D10837            Mixture   Drug
NAME        Phenylephrine and ketorolac;
            Omidria (TN)
COMPONENT   (Phenylephrine [DR:D08365] | Phenylephrine hydrochloride [DR:D00511]), Ketorolac [DR:D08104]
REMARK      ATC code: S01FB51
            Product: D10837<US>
EFFICACY    Analgesic, Miosis prophylactic
DBLINKS     PubChem: 319902637
///
ENTRY       D10838            Mixture   Drug
NAME        Abacavir, lamivudine and zidovudine;
            Trizivir (TN)
COMPONENT   (Abacavir sulfate [DR:D00891] | Abacavir [DR:D07057] | Abacavir succinate [DR:D02734]), Lamivudine [DR:D00353], Zidovudine [DR:D00413]
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      ATC code: J05AR04
            Product: D10838<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 319902638
///
ENTRY       D10839            Mixture   Drug
NAME        Norelgestromin and ethinyl estradiol;
            Evra (TN);
            Xulane (TN);
            Zafemy (TN)
COMPONENT   Norelgestromin [DR:D05205], Ethinyl estradiol [DR:D00554]
REMARK      ATC code: G03AA13
            Product: D10839<US>
EFFICACY    Contraceptive
INTERACTION  
DBLINKS     PubChem: 319902639
///
ENTRY       D10840            Mixture   Drug
NAME        Bimatoprost and timolol;
            Ganfort (TN)
COMPONENT   Bimatoprost [DR:D02724], (Timolol maleate [DR:D00603] | Timolol [DR:D00378] | Timolol [DR:D08600])
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
              DG03031  Combination of prostaglandin derivative and beta blocker
REMARK      ATC code: S01ED51
EFFICACY    Antiglaucoma
INTERACTION  
DBLINKS     PubChem: 319902640
///
ENTRY       D10841            Mixture   Drug
NAME        Alendronic acid and colecalciferol;
            Adrovance (TN);
            Fosamax (TN)
COMPONENT   (Alendronate sodium [DR:D00939] | Alendronic acid [DR:D07119]), Cholecalciferol [DR:D00188]
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      ATC code: M05BB03
            Product: D10841<US>
EFFICACY    Osteoporosis agent
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Osteoporosis, postmenopausal
DBLINKS     PubChem: 319902641
///
ENTRY       D10842                      Drug
NAME        Simoctocog alfa (INN);
            Simoctocog alfa (genetical recombination) (JAN);
            Nuwiq (TN)
SEQUENCE    ATRRYYLGAV ELSWDYMQSD LGELPVDARF PPRVPKSFPF NTSVVYKKTL FVEFTDHLFN
            IAKPRPPWMG LLGPTIQAEV YDTVVITLKN MASHPVSLHA VGVSYWKASE GAEYDDQTSQ
            REKEDDKVFP GGSHTYVWQV LKENGPMASD PLCLTYSYLS HVDLVKDLNS GLIGALLVCR
            EGSLAKEKTQ TLHKFILLFA VFDEGKSWHS ETKNSLMQDR DAASARAWPK MHTVNGYVNR
            SLPGLIGCHR KSVYWHVIGM GTTPEVHSIF LEGHTFLVRN HRQASLEISP ITFLTAQTLL
            MDLGQFLLFC HISSHQHDGM EAYVKVDSCP EEPQLRMKNN EEAEDYDDDL TDSEMDVVRF
            DDDNSPSFIQ IRSVAKKHPK TWVHYLAAEE EDWDYAPLVL APDDRSYKSQ YLNNGPQRIG
            RKYKKVRFMA YTDETFKTRE AIQHESGILG PLLYGEVGDT LLIIFKNQAS RPYNIYPHGI
            TDVRPLYSRR LPKGVKHLKD FPILPGEIFK YKWTVTVEDG PTKSDPRCLT RYYSSFVNME
            RDLASGLIGP LLICYKESVD QRGNQIMSDK RNVILFSVFD ENRSWYLTEN IQRFLPNPAG
            VQLEDPEFQA SNIMHSINGY VFDSLQLSVC LHEVAYWYIL SIGAQTDFLS VFFSGYTFKH
            KMVYEDTLTL FPFSGETVFM SMENPGLWIL GCHNSDFRNR GMTALLKVSS CDKNTGDYYE
            DSYEDISAYL LSKNNAIEPR SFSQNSRHQA YRYRRGEITR TTLQSDQEEI DYDDTISVEM
            KKEDFDIYDE DENQSPRSFQ KKTRHYFIAA VERLWDYGMS SSPHVLRNRA QSGSVPQFKK
            VVFQEFTDGS FTQPLYRGEL NEHLGLLGPY IRAEVEDNIM VTFRNQASRP YSFYSSLISY
            EEDQRQGAEP RKNFVKPNET KTYFWKVQHH MAPTKDEFDC KAWAYFSDVD LEKDVHSGLI
            GPLLVCHTNT LNPAHGRQVT VQEFALFFTI FDETKSWYFT ENMERNCRAP CNIQMEDPTF
            KENYRFHAIN GYIMDTLPGL VMAQDQRIRW YLLSMGSNEN IHSIHFSGHV FTVRKKEEYK
            MALYNLYPGV FETVEMLPSK AGIWRVECLI GEHLHAGMST LFLVYSNKCQ TPLGMASGHI
            RDFQITASGQ YGQWAPKLAR LHYSGSINAW STKEPFSWIK VDLLAPMIIH GIKTQGARQK
            FSSLYISQFI IMYSLDGKKW QTYRGNSTGT LMVFFGNVDS SGIKHNIFNP PIIARYIRLH
            PTHYSIRSTL RMELMGCDLN SCSMPLGMES KAISDAQITA SSYFTNMFAT WSPSKARLHL
            QGRSNAWRPQ VNNPKEWLQV DFQKTMKVTG VTTQGVKSLL TSMYVKEFLI SSSQDGHQWT
            LFFQNGKVKV FQGNQDSFTP VVNSLDPPLL TRYLRIHPQS WVHQIALRME VLGCEAQDLY
            (Disulfide bridge: 153-179, 248-329, 528-554, 630-711, 940-966, 1007-1011, 1129-1277, 1282-1434)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02014  Blood coagulation accelerant
               DG02013  Blood coagulation factor
REMARK      Therapeutic category: 6349
            ATC code: B02BD02
            Chemical structure group: DG00170
            Product (DG00170): D08798<JP> D05409<JP> D10227<JP> D10539<JP> D10758<JP> D10759<JP> D10760<JP> D10771<JP> D10818<JP> D10842<JP>
EFFICACY    Bleeding suppressant
COMMENT     B-domain deleted human coagulation factor VIII
INTERACTION  
DBLINKS     CAS: 1219013-68-9
            PubChem: 319902642
///
ENTRY       D10843                      Drug
NAME        Alipogene tiparvovec (INN);
            Glybera (TN)
REMARK      ATC code: C10AX10
EFFICACY    Antihyperlipidemic
  DISEASE   Lipoprotein lipase deficiency (LPL S447X variant) [DS:H00154]
COMMENT     Gene therapy product
            Adeno-associated virus serotype 1 (AAV1) vector carrying LPL [HSA:4023]
TARGET      LPL* [HSA_VAR:4023v1] [HSA:4023] [KO:K01059]
DBLINKS     CAS: 929881-05-0
            PubChem: 319902643
///
ENTRY       D10844                      Drug
NAME        Besilesomab (INN);
            Scintimun (TN)
REMARK      ATC code: V09HA03
EFFICACY    Diagnostic aid
COMMENT     Monoclonal antibody
            Radionuclide imaging, Osteomyelitis
DBLINKS     CAS: 537694-98-7
            PubChem: 319902644
///
ENTRY       D10845                      Drug
NAME        Conestat alfa (INN);
            Ruconest (TN)
SEQUENCE    NPNATSSSSQ DPESLQDRGE GKVATTVISK MLFVEPILEV SSLPTTNSTT NSATKITANT
            TDEPTTQPTT EPTTQPTIQP TQPTTQLPTD SPTQPTTGSF CPGPVTLCSD LESHSTEAVL
            GDALVDFSLK LYHAFSAMKK VETNMAFSPF SIASLLTQVL LGAGENTKTN LESILSYPKD
            FTCVHQALKG FTTKGVTSVS QIFHSPDLAI RDTFVNASRT LYSSSPRVLS NNSDANLELI
            NTWVAKNTNN KISRLLDSLP SDTRLVLLNA IYLSAKWKTT FDPKKTRMEP FHFKNSVIKV
            PMMNSKKYPV AHFIDQTLKA KVGQLQLSHN LSLVILVPQN LKHRLEDMEQ ALSPSVFKAI
            MEKLEMSKFQ PTLLTLPRIK VTTSQDMLSI MEKLEFFDFS YDLNLCGLTE DPDLQVSAMQ
            HQTVLELTET GVEAAAASAI SVARTLLVFE VQQPFLFVLW DQQHKFPVFM GRVYDPRA
            (Disulfide bridge: 101-406, 108-183)
  TYPE      Peptide
REMARK      ATC code: B06AC04
            Product: D10845<US>
EFFICACY    C1 esterase inhibitor
  DISEASE   Hereditary angioedema [DS:H01006]
COMMENT     Treatment of angioedemas, hereditary
TARGET      C1R [HSA:715] [KO:K01330]
            C1S [HSA:716] [KO:K01331]
            KLKB1 [HSA:3818] [KO:K01324]
DBLINKS     CAS: 80295-38-1
            PubChem: 319902645
///
ENTRY       D10846                      Drug
NAME        Epoetin theta (INN);
            Biopoin (TN);
            Eporatio (TN)
SEQUENCE    APPRLICDSR VLERYLLEAK EAENITTGCA EHCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQPWEP LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGD
            (Disulfide bridge: 7-161, 29-33)
  TYPE      Peptide
REMARK      ATC code: B03XA01
            Chemical structure group: DG00177
            Product (DG00177): D03231<JP/US> D03232<JP>
EFFICACY    Anti-anemic, Antineoplastic
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 762263-14-9
            PubChem: 319902646
///
ENTRY       D10847                      Drug
NAME        Epoetin zeta (INN);
            Retacrit (TN);
            Silapo (TN)
FORMULA     C809H1301N229O240S5
EXACT_MASS  18224.5242
MOL_WEIGHT  18235.7015
SEQUENCE    APPRLICDSR VLERYLLEAK EAENITTGCA EHCSLNENIT VPDTKVNFYA WKRMEVGQQA
            VEVWQGLALL SEAVLRGQAL LVNSSQPWEP LQLHVDKAVS GLRSLTTLLR ALGAQKEAIS
            PPDAASAAPL RTITADTFRK LFRVYSNFLR GKLKLYTGEA CRTGD
            (Disulfide bridge: 7-161, 29-33)
  TYPE      Peptide
REMARK      ATC code: B03XA01
            Chemical structure group: DG00177
            Product (DG00177): D03231<JP/US> D03232<JP>
EFFICACY    Anti-anemic, Antineoplastic
TARGET      EPOR [HSA:2057] [KO:K05079]
DBLINKS     CAS: 604802-70-2
            PubChem: 319902647
///
ENTRY       D10848            Mixture   Drug
NAME        Follitropin alfa and lutropin alfa;
            Pergoveris (TN)
COMPONENT   Follitropin alfa (genetical recombination) [DR:D04429], Lutropin alfa [DR:D04824]
REMARK      ATC code: G03GA30
EFFICACY    Ovulation inducing agent
DBLINKS     PubChem: 319902648
///
ENTRY       D10850            Mixture   Drug
NAME        Desloratadine and pseudoephedrine sulfate;
            Clarinex-D (TN);
            Aerinaze (TN)
COMPONENT   Desloratadine [DR:D03693], Pseudoephedrine sulfate [DR:D05649]
REMARK      ATC code: R01BA52
            Product: D10850<US>
EFFICACY    Antiallergic
  DISEASE   Seasonal allergic rhinitis [DS:H01360]
DBLINKS     PubChem: 319902650
///
ENTRY       D10851            Mixture   Drug
NAME        Efavirenz, emtricitabine and tenofovir disoproxil;
            Atripla (TN)
COMPONENT   Efavirenz [DR:D00896], Emtricitabine [DR:D01199], Tenofovir disoproxil fumarate [DR:D01982]
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      ATC code: J05AR06
            Product: D10851<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 731772-50-2
            PubChem: 319902651
///
ENTRY       D10852                      Drug
NAME        Tiazotic acid (INN)
FORMULA     C5H7N3O2S
EXACT_MASS  173.0259
MOL_WEIGHT  173.193
REMARK      ATC code: C01EB23
DBLINKS     CAS: 64679-65-8
            PubChem: 319902652
ATOM        11
            1   C8y C     9.4500  -18.4100
            2   N4x N     9.8700  -19.7400
            3   N5x N    11.2700  -19.7400
            4   C8y C    11.6900  -18.4100
            5   N5x N    10.5700  -17.5700
            6   S2a S    12.8800  -17.7100
            7   C1b C    14.0700  -18.4100
            8   C6a C    15.2600  -17.7100
            9   O6a O    16.4500  -18.4100
            10  O6a O    15.2600  -16.3100
            11  C1a C     8.2600  -17.7100
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     6   4 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   11   1 1
///
ENTRY       D10853                      Drug
NAME        Desfesoterodine (INN)
FORMULA     C22H31NO2
EXACT_MASS  341.2355
MOL_WEIGHT  341.487
REMARK      ATC code: G04BD13
EFFICACY    Overactive bladder agent, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM3 [HSA:1131] [KO:K04131]
DBLINKS     CAS: 207679-81-0
            PubChem: 319902653
            ChEBI: 177454
ATOM        25
            1   C1c C    13.7694  -15.0974
            2   N1c N    14.9576  -15.7963
            3   C1b C    16.1458  -15.1673
            4   C1b C    17.3340  -15.8662
            5   C1c C    18.6620  -15.1673
            6   C8y C    19.8503  -15.8662
            7   C8x C    21.0385  -15.1673
            8   C8y C    22.2966  -15.8662
            9   C1b C    23.4848  -15.2372
            10  C1a C    13.7694  -13.6995
            11  C1c C    14.9576  -17.2641
            12  C1a C    13.6995  -17.8932
            13  C1a C    16.2157  -17.8932
            14  C8y C    19.8503  -17.2641
            15  C8x C    22.2966  -17.2641
            16  C8x C    21.0385  -17.9631
            17  O1a O    18.6620  -17.8932
            18  O1a O    24.6730  -15.9361
            19  C1a C    12.5812  -15.7963
            20  C8y C    18.6620  -13.6995
            21  C8x C    19.9202  -13.0005
            22  C8x C    19.9202  -11.6026
            23  C8x C    18.7319  -10.9037
            24  C8x C    17.4738  -11.5327
            25  C8x C    17.4738  -12.9306
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     1  10 1
            10    2  11 1
            11   11  12 1
            12   11  13 1
            13    6  14 2
            14    8  15 1
            15   14  16 1
            16   16  15 2
            17   14  17 1
            18    9  18 1
            19    1  19 1
            20    5  20 1 #Down
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
///
ENTRY       D10854            Mixture   Drug
NAME        Brinzolamide and brimonidine tartrate;
            Simbrinza (TN);
            Ailamide (TN)
COMPONENT   Brinzolamide [DR:D00652], Brimonidine tartrate [DR:D02076]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EC54
            Product: D10854<JP/US>
EFFICACY    Antiglaucoma
  DISEASE   Open-angle glaucoma [DS:H00612]
COMMENT     Ocular hypertension, Glaucoma, open-angle
INTERACTION  
DBLINKS     PubChem: 319902654
///
ENTRY       D10855            Mixture   Drug
NAME        Fenofibrate and pravastatin;
            Pravafenix (TN)
COMPONENT   Fenofibrate [DR:D00565], (Pravastatin [DR:D08410] | Pravastatin sodium [DR:D00893])
REMARK      ATC code: C10BA03
EFFICACY    Antihyperlipidemic
DBLINKS     PubChem: 319902655
///
ENTRY       D10856            Mixture   Drug
NAME        Nomegestrol acetate and estradiol;
            Zoely (TN)
COMPONENT   Nomegestrol acetate [DR:D08281], Estradiol [DR:D00105]
REMARK      ATC code: G03AA14
EFFICACY    Contraceptive
DBLINKS     CAS: 853244-42-5
            PubChem: 319902656
///
ENTRY       D10857            Mixture   Drug
NAME        Fenofibrate and simvastatin;
            Cholib (TN)
COMPONENT   Fenofibrate [DR:D00565], Simvastatin [DR:D00434]
REMARK      ATC code: C10BA04
EFFICACY    Antihyperlipidemic
DBLINKS     PubChem: 319902657
///
ENTRY       D10858                      Drug
NAME        Rociletinib (USAN/INN)
FORMULA     C27H28F3N7O3
EXACT_MASS  555.2206
MOL_WEIGHT  555.5515
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      ATC code: L01EB05
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1374640-70-6
            PubChem: 319902658
            PDB-CCD: 8JC
ATOM        40
            1   C8x C    21.7700  -13.7900
            2   C8y C    21.7700  -12.3900
            3   C8x C    20.5800  -11.6900
            4   C8y C    19.3200  -12.3900
            5   C8x C    19.3200  -13.7900
            6   C8x C    20.5800  -14.4900
            7   N1b N    22.9600  -11.6900
            8   C5a C    24.1500  -12.3900
            9   C2b C    25.3400  -11.6900
            10  O5a O    24.1500  -13.7900
            11  C2a C    26.5300  -12.3900
            12  N1b N    18.1300  -11.6900
            13  C8y C    16.9400  -12.3900
            14  N5x N    15.7500  -11.6900
            15  C8y C    14.4900  -12.3900
            16  N5x N    14.4900  -13.7900
            17  C8x C    15.6800  -14.4900
            18  C8y C    16.9400  -13.7900
            19  N1b N    13.3000  -11.6900
            20  C8y C    12.1100  -12.3900
            21  C8x C    10.9200  -11.6900
            22  C8x C     9.6600  -12.3900
            23  C8y C     9.6600  -13.7900
            24  C8x C    10.8500  -14.4900
            25  C8y C    12.1100  -13.7900
            26  N1y N     8.4700  -14.4900
            27  C1x C     7.2800  -13.7900
            28  C1x C     6.0200  -14.4900
            29  N1y N     6.0200  -15.8900
            30  C1x C     7.2100  -16.5900
            31  C1x C     8.4700  -15.8900
            32  C5a C     4.8300  -16.5900
            33  C1a C     3.6400  -15.8900
            34  O5a O     4.8300  -17.9900
            35  O2a O    13.3000  -14.4900
            36  C1a C    13.3000  -15.8900
            37  C1d C    18.1300  -14.4900
            38  X   F    18.1300  -15.8900
            39  X   F    19.3200  -15.1900
            40  X   F    16.9400  -15.1900
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 2
            38   25  35 1
            39   35  36 1
            40   18  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 1
///
ENTRY       D10859                      Drug
NAME        Olmutinib (USAN/INN)
FORMULA     C26H26N6O2S
EXACT_MASS  486.1838
MOL_WEIGHT  486.5886
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      ATC code: L01EB06
            Chemical structure group: DG02916
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1353550-13-6
            PubChem: 319902659
ATOM        35
            1   C8x C    19.4600  -13.5800
            2   C8y C    19.4600  -14.9800
            3   C8x C    18.2700  -15.6800
            4   C8x C    17.0100  -14.9800
            5   C8y C    17.0100  -13.5800
            6   C8x C    18.2700  -12.8800
            7   N1y N    20.6500  -15.6800
            8   C1x C    21.8400  -14.9800
            9   C1x C    23.1000  -15.6800
            10  N1y N    23.1000  -17.0800
            11  C1x C    21.9100  -17.7800
            12  C1x C    20.6500  -17.0800
            13  C1a C    24.2900  -17.7800
            14  N1b N    15.8200  -12.8800
            15  C8y C    14.6300  -13.5800
            16  N5x N    14.6300  -14.9800
            17  C8y C    13.3700  -15.6800
            18  C8y C    12.1800  -14.9800
            19  C8y C    12.1800  -13.5800
            20  N5x N    13.3700  -12.8800
            21  S2x S    10.8500  -15.4000
            22  C8x C    10.0100  -14.2800
            23  C8x C    10.8500  -13.1600
            24  O2a O    13.3700  -17.0800
            25  C8y C    12.1800  -17.7800
            26  C8x C    12.1800  -19.1800
            27  C8x C    10.9200  -19.8800
            28  C8x C     9.7300  -19.1800
            29  C8y C     9.7300  -17.7800
            30  C8x C    10.9200  -17.0800
            31  N1b N     8.5400  -17.0800
            32  C5a C     7.3500  -17.7800
            33  C2b C     6.1600  -17.0800
            34  C2a C     4.9700  -17.7800
            35  O5a O     7.3500  -19.1800
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   17  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   29  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 2
            39   32  35 2
///
ENTRY       D10860                      Drug
NAME        Fluciclovine F-18 (USAN);
            Fluciclovine (18F) (INN);
            Axumin (TN)
FORMULA     C5H8FNO2
EXACT_MASS  132.0564
MOL_WEIGHT  133.1209
REMARK      Therapeutic category: 4300
            ATC code: V09IX12
            Product: D10860<JP/US>
EFFICACY    Diagnostic, Radioactive agent
COMMENT     Agent for positron emission tomography (PET) in men with suspected prostate cancer recurrence
DBLINKS     CAS: 222727-39-1
            PubChem: 319902660
            ChEBI: 134703
ATOM        9
            1   C6a C    16.9400  -15.4000
            2   O6a O    18.1300  -14.7000
            3   O6a O    15.7500  -14.7000
            4   C1x C    15.5400  -16.8000
            5   C1y C    15.5400  -18.2000
            6   C1x C    16.9400  -18.2000
            7   C1z C    16.9400  -16.8000
            8   X   F    14.5600  -19.1800
            9   N1a N    18.1300  -17.5000
BOND        9
            1     1   2 1
            2     1   3 2
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     4   7 1
            7     5   8 1 #Up
            8     7   9 1
            9     7   1 1 #Up
///
ENTRY       D10861                      Drug
NAME        Adomeglivant (USAN)
FORMULA     C32H36F3NO4
EXACT_MASS  555.2596
MOL_WEIGHT  555.6278
EFFICACY    Antidiabetic
DBLINKS     CAS: 1488363-78-5
            PubChem: 319902661
ATOM        40
            1   C8x C    10.1746  -17.6912
            2   C8y C    10.1746  -19.0956
            3   C8x C    11.3908  -19.7978
            4   C8x C    12.6071  -19.0956
            5   C8y C    12.6071  -17.6912
            6   C8x C    11.3908  -16.9890
            7   C1d C     8.9584  -19.7978
            8   C1a C     7.7421  -20.5000
            9   C1a C     8.2562  -18.5816
            10  C1a C     9.6606  -21.0140
            11  C8y C    13.8421  -16.9780
            12  C8y C    15.0511  -17.6759
            13  C8x C    16.2672  -16.9736
            14  C8y C    16.2672  -15.5692
            15  C8x C    15.0582  -14.8713
            16  C8y C    13.8420  -15.5736
            17  O2a O    17.4889  -14.8636
            18  C1c C    18.7047  -15.5653
            19  C8y C    19.8873  -14.8822
            20  C8x C    21.0869  -15.5748
            21  C8x C    22.3031  -14.8725
            22  C8y C    22.3031  -13.4681
            23  C8x C    21.1036  -12.7756
            24  C8x C    19.8873  -13.4778
            25  C5a C    23.5295  -12.7599
            26  N1b N    24.7427  -13.4602
            27  C1b C    25.9268  -12.7764
            28  C1b C    27.1255  -13.4686
            29  C6a C    28.3166  -12.7808
            30  O5a O    23.5292  -11.3715
            31  O6a O    29.5118  -13.4708
            32  O6a O    28.3167  -11.3716
            33  C1b C    18.7053  -16.9886
            34  C1b C    19.8962  -17.6759
            35  C1d C    19.8969  -19.0952
            36  X   F    21.3013  -19.0952
            37  X   F    18.4925  -19.0952
            38  X   F    19.8969  -20.4996
            39  C1a C    15.0513  -19.1100
            40  C1a C    12.6289  -14.8734
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 2
            33   29  31 1
            34   29  32 2
            35   18  33 1 #Down
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   35  37 1
            40   35  38 1
            41   12  39 1
            42   16  40 1
///
ENTRY       D10862                      Drug
NAME        Altiratinib (USAN)
FORMULA     C26H21F3N4O4
EXACT_MASS  510.1515
MOL_WEIGHT  510.4646
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      MET [HSA:4233] [KO:K05099]
            TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 1345847-93-9
            PubChem: 319902662
            PDB-CCD: A9I
ATOM        37
            1   C8x C    14.2800  -15.6800
            2   C8y C    14.2800  -17.0800
            3   C8y C    13.0900  -17.7800
            4   C8x C    11.8300  -17.0800
            5   C8y C    11.8300  -15.6800
            6   C8y C    13.0900  -14.9800
            7   O2a O    10.6400  -14.9800
            8   C8y C     9.4500  -15.6800
            9   C8x C     9.4500  -17.0800
            10  C8x C     8.1900  -17.7800
            11  N5x N     7.0000  -17.0800
            12  C8y C     7.0000  -15.6800
            13  C8x C     8.1900  -14.9800
            14  N1b N     5.8100  -14.9800
            15  C5a C     4.6200  -15.6800
            16  C1y C     3.4300  -14.9800
            17  O5a O     4.6200  -17.0800
            18  C1x C     2.0300  -14.9800
            19  C1x C     2.7300  -13.7900
            20  N1b N    15.4700  -17.7800
            21  C5a C    16.6600  -17.0800
            22  C1z C    17.8500  -17.7800
            23  O5a O    16.6600  -15.6800
            24  C5a C    19.0400  -17.0800
            25  C1x C    18.5500  -18.9700
            26  C1x C    17.1500  -18.9700
            27  N1b N    20.2300  -17.7800
            28  O5a O    19.0400  -15.6800
            29  C8y C    21.4200  -17.0800
            30  C8x C    21.4200  -15.6800
            31  C8x C    22.6100  -14.9800
            32  C8y C    23.8700  -15.6800
            33  C8x C    23.8700  -17.0800
            34  C8x C    22.6800  -17.7800
            35  X   F    25.0600  -14.9800
            36  X   F    13.1072  -19.1799
            37  X   F    13.1072  -13.5801
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21   19  16 1
            22    2  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   25  26 1
            28   26  22 1
            29   22  25 1
            30   24  27 1
            31   24  28 2
            32   27  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   32  35 1
            40    3  36 1
            41    6  37 1
///
ENTRY       D10863                      Drug
NAME        Basmisanil (USAN/INN)
FORMULA     C21H20FN3O5S
EXACT_MASS  445.1108
MOL_WEIGHT  445.464
EFFICACY    Nootropic
DBLINKS     CAS: 1159600-41-5
            PubChem: 319902663
ATOM        31
            1   C1x C    23.5900  -15.4000
            2   N1y N    23.5900  -14.0000
            3   C1x C    24.7800  -13.3000
            4   C1x C    26.0400  -14.0000
            5   S2x S    26.0400  -15.4000
            6   C1x C    24.7800  -16.1000
            7   C5a C    22.4000  -13.3000
            8   C8y C    21.2100  -14.0000
            9   O5a O    22.4000  -11.9000
            10  C8x C    21.2100  -15.4000
            11  C8x C    19.9500  -16.1000
            12  C8y C    18.7600  -15.4000
            13  N5x N    18.7600  -14.0000
            14  C8x C    19.9500  -13.3000
            15  O2a O    17.5700  -16.1000
            16  C1b C    16.3800  -15.4000
            17  C8y C    15.1900  -16.1000
            18  C8y C    15.1900  -17.5000
            19  N5x N    13.8600  -17.9900
            20  O2x O    13.0200  -16.8700
            21  C8y C    13.7900  -15.6800
            22  C1a C    13.3700  -14.3500
            23  C8y C    16.3800  -18.2700
            24  C8x C    17.5700  -17.5700
            25  C8x C    18.8300  -18.2700
            26  C8y C    18.8300  -19.6700
            27  C8x C    17.5700  -20.3700
            28  C8x C    16.3800  -19.6700
            29  X   F    20.0200  -20.3700
            30  O3c O    26.0400  -16.8000
            31  O3c O    27.2300  -14.7000
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   17  21 2
            24   21  22 1
            25   18  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33    5  30 2
            34    5  31 2
///
ENTRY       D10864                      Drug
NAME        Basimglurant (USAN/INN)
FORMULA     C18H13ClFN3
EXACT_MASS  325.0782
MOL_WEIGHT  325.7673
EFFICACY    Antidepressant
COMMENT     Treatment of major depressive disorder and symptoms of fragile X
DBLINKS     CAS: 802906-73-6
            PubChem: 319902664
ATOM        23
            1   C8x C     6.4400  -16.1700
            2   C8y C     6.4400  -17.5700
            3   C8x C     7.6524  -18.2700
            4   C8x C     8.8649  -17.5700
            5   C8y C     8.8649  -16.1700
            6   C8x C     7.6524  -15.4700
            7   X   F     5.2276  -18.2700
            8   N4y N    10.0960  -15.4590
            9   C8y C    11.4186  -15.8802
            10  C8y C    12.2298  -14.7518
            11  N5x N    11.4074  -13.6315
            12  C8y C    10.0878  -14.0675
            13  C1a C     8.9468  -13.2480
            14  C1a C    11.8605  -17.2155
            15  C3b C    13.6498  -14.7444
            16  C3b C    15.0498  -14.7444
            17  C8y C    16.4498  -14.7444
            18  C8x C    17.1611  -15.9760
            19  C8x C    18.5611  -15.9758
            20  N5x N    19.2609  -14.7633
            21  C8y C    18.5496  -13.5317
            22  C8x C    17.1496  -13.5319
            23  X   Cl   19.2590  -12.3028
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14   12  13 1
            15    9  14 1
            16   10  15 1
            17   15  16 3
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
///
ENTRY       D10865                      Drug
NAME        Bexagliflozin (USAN)
FORMULA     C24H29ClO7
EXACT_MASS  464.1602
MOL_WEIGHT  464.9359
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
EFFICACY    Antidiabetic, SGLT-2 inhibitor
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
INTERACTION  
DBLINKS     CAS: 1118567-05-7
            PubChem: 319902665
ATOM        32
            1   C1y C     6.8600  -16.0300
            2   O2x O     6.8600  -14.6300
            3   C1y C     5.6700  -13.9300
            4   C1y C     4.4100  -14.6300
            5   C1y C     4.4100  -16.0300
            6   C1y C     5.6700  -16.7300
            7   O1a O     5.6700  -18.1300
            8   O1a O     3.2200  -13.9300
            9   O1a O     3.2200  -16.7300
            10  C1b C     5.6700  -12.5300
            11  C8y C     8.0500  -16.7300
            12  C8x C     8.0500  -18.1300
            13  C8x C     9.3100  -18.8300
            14  C8y C    10.5000  -18.1300
            15  C8y C    10.5000  -16.7300
            16  C8x C     9.3100  -16.0300
            17  X   Cl   11.6900  -18.8300
            18  C1b C    11.6900  -16.0300
            19  C8y C    12.8800  -16.7300
            20  C8x C    12.8800  -18.1300
            21  C8x C    14.1400  -18.8300
            22  C8y C    15.3300  -18.1300
            23  C8x C    15.3300  -16.7300
            24  C8x C    14.1400  -16.0300
            25  O2a O    16.5200  -18.8300
            26  C1b C    17.7100  -18.1300
            27  C1b C    18.9000  -18.8300
            28  O2a O    20.0900  -18.1300
            29  C1y C    21.2800  -18.8300
            30  C1x C    22.6800  -18.8300
            31  C1x C    21.9800  -20.0200
            32  O1a O     6.8600  -11.8300
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     4   8 1 #Down
            9     5   9 1 #Up
            10    3  10 1 #Up
            11    1  11 1 #Up
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   30  29 1
            33   31  30 1
            34   29  31 1
            35   10  32 1
///
ENTRY       D10866                      Drug
NAME        Brigatinib (JAN/USAN);
            Alunbrig (TN)
FORMULA     C29H39ClN7O2P
EXACT_MASS  583.2591
MOL_WEIGHT  584.0924
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01ED04
            Product: D10866<JP/US>
EFFICACY    Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
  DISEASE   Non-small cell lung cancer (ALK positive) [DS:H00014]
TARGET      EML4-ALK [HSA_VAR:238v2] [HSA:238] [KO:K05119]
  NETWORK   N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1197953-54-0
            PubChem: 319902666
            PDB-CCD: 6GY
ATOM        40
            1   C8y C    22.4000  -17.0100
            2   C8x C    22.4000  -18.4100
            3   C8x C    23.6124  -19.1100
            4   C8x C    24.8249  -18.4100
            5   C8x C    24.8249  -17.0100
            6   C8y C    23.6124  -16.3100
            7   N1b N    21.1876  -16.3100
            8   C8y C    19.9921  -17.0004
            9   N5x N    18.8047  -16.3149
            10  C8y C    17.5923  -17.0150
            11  N5x N    17.5924  -18.4150
            12  C8x C    18.7797  -19.1004
            13  C8y C    19.9921  -18.4004
            14  N1b N    16.3610  -16.3040
            15  C8y C    15.1603  -16.9973
            16  C8x C    13.9756  -16.3133
            17  C8x C    12.7632  -17.0133
            18  C8y C    12.7632  -18.4133
            19  C8x C    13.9479  -19.0973
            20  C8y C    15.1603  -18.3973
            21  N1y N    11.5350  -19.1226
            22  C1x C    10.3284  -18.4261
            23  C1x C     9.1160  -19.1262
            24  C1y C     9.1161  -20.5262
            25  C1x C    10.3226  -21.2227
            26  C1x C    11.5350  -20.5226
            27  N1y N     7.8988  -21.2292
            28  C1x C     6.6865  -20.5295
            29  C1x C     5.4742  -21.2296
            30  N1y N     5.4744  -22.6296
            31  C1x C     6.6867  -23.3293
            32  C1x C     7.8990  -22.6292
            33  C1a C     4.2599  -23.3310
            34  X   Cl   21.2296  -19.1149
            35  P1a P    23.6124  -14.9102
            36  O3b O    23.6124  -13.5102
            37  C1a C    25.0124  -14.9102
            38  C1a C    22.2124  -14.9102
            39  O2a O    16.4004  -19.1134
            40  C1a C    16.4004  -20.5134
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1
            38   13  34 1
            39    6  35 1
            40   35  36 2
            41   35  37 1
            42   35  38 1
            43   20  39 1
            44   39  40 1
///
ENTRY       D10867                      Drug
NAME        Copanlisib (USAN/INN)
FORMULA     C23H28N8O4
EXACT_MASS  480.2234
MOL_WEIGHT  480.5196
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
            Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EM02
            Chemical structure group: DG01926
            Product (DG01926): D10798<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CA [HSA:5290] [KO:K00922]
            PIK3CD [HSA:5293] [KO:K00922]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP1A1 [HSA:1543]
INTERACTION  
DBLINKS     CAS: 1032568-63-0
            PubChem: 319902667
            ChEBI: 173077
            PDB-CCD: 6E2
ATOM        35
            1   N5x N    21.1987  -15.1112
            2   C8y C    21.1987  -16.5104
            3   C8y C    22.3880  -17.2100
            4   C8y C    23.6472  -16.5104
            5   N4y N    23.6472  -15.1112
            6   C8y C    22.3880  -14.4116
            7   N2x N    24.9765  -16.9302
            8   C1x C    25.7460  -15.8108
            9   C1x C    24.9765  -14.6915
            10  C8y C    20.0094  -17.2100
            11  C8y C    20.0094  -18.6092
            12  C8x C    21.1987  -19.3088
            13  C8x C    22.3880  -18.6092
            14  O2a O    18.8200  -16.5104
            15  C1a C    17.5608  -17.2100
            16  O2a O    18.8200  -19.3088
            17  C1b C    17.5608  -18.6092
            18  C1b C    16.3715  -19.3088
            19  C1b C    15.1822  -18.6092
            20  N1y N    13.9928  -19.3088
            21  C1x C    12.8035  -18.6092
            22  C1x C    11.5443  -19.3088
            23  O2x O    11.5443  -20.7080
            24  C1x C    12.7336  -21.4076
            25  C1x C    13.9928  -20.7080
            26  N1b N    22.3880  -13.0124
            27  C5a C    21.1987  -12.3128
            28  C8y C    20.0094  -13.0124
            29  O5a O    21.1987  -10.9137
            30  C8x C    18.8200  -12.3128
            31  N5x N    17.4908  -13.0124
            32  C8y C    17.4908  -14.4116
            33  N5x N    18.7501  -15.1112
            34  C8x C    20.0094  -14.4116
            35  N1a N    16.3015  -15.1112
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    2  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    3  13 2
            16   10  14 1
            17   14  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    6  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   28  34 1
            39   32  35 1
///
ENTRY       D10868                      Drug
NAME        Ciraparantag (USAN)
FORMULA     C22H48N12O2
EXACT_MASS  512.4023
MOL_WEIGHT  512.6957
REMARK      Chemical structure group: DG01988
EFFICACY    Anticoagulant reversal
COMMENT     Anticoagulant (Dabigatran [DR:D07082] [DG:DG00164], Rivaroxaban [DR:D07086], Apixaban [DR:D03213], Edoxaban [DR:D09710] [DG:DG01398], low molecular weight heparin [DG:DG00150]) reversal
DBLINKS     CAS: 1438492-26-2
            PubChem: 319902668
ATOM        36
            1   C1x C    16.0300  -16.6600
            2   N1y N    16.0300  -18.0600
            3   C1x C    17.2424  -18.7600
            4   C1x C    18.4549  -18.0600
            5   N1y N    18.4549  -16.6600
            6   C1x C    17.2424  -15.9600
            7   C1b C    14.8176  -18.7600
            8   C1b C    13.6221  -18.0696
            9   C1b C    12.4347  -18.7551
            10  N1b N    11.2435  -18.0671
            11  C5a C    10.0540  -18.7538
            12  C1c C     8.8639  -18.0665
            13  C1b C     7.6738  -18.7535
            14  C1b C     6.4840  -18.0663
            15  C1b C     5.2938  -18.7534
            16  N1b N     4.1040  -18.0662
            17  C2c C     2.9138  -18.7534
            18  N1a N     1.7240  -18.0662
            19  N2a N     2.9135  -20.1597
            20  O5a O    10.0538  -20.1598
            21  N1a N     8.8639  -16.6602
            22  C1b C    19.6860  -15.9490
            23  C1b C    20.8912  -16.6447
            24  C1b C    22.0735  -15.9619
            25  N1b N    23.2675  -16.6512
            26  C5a C    24.4554  -15.9652
            27  C1c C    25.6465  -16.6529
            28  O5a O    24.4555  -14.5602
            29  C1b C    26.8359  -15.9661
            30  C1b C    28.0262  -16.6534
            31  C1b C    29.2161  -15.9663
            32  N1b N    30.4062  -16.6535
            33  C2c C    31.5961  -15.9664
            34  N1a N    32.7862  -16.6535
            35  N1a N    25.6467  -18.0597
            36  N2a N    31.5962  -14.5602
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   11  20 2
            21   12  21 1 #Down
            22    5  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   27  35 1 #Down
            36   33  36 2
///
ENTRY       D10869                      Drug
NAME        Ciraparantag acetate (USAN)
FORMULA     C22H48N12O2. (C2H4O2)x
REMARK      Chemical structure group: DG01988
EFFICACY    Anticoagulant reversal
COMMENT     Anticoagulant (Dabigatran [DR:D07082] [DG:DG00164], Rivaroxaban [DR:D07086], Apixaban [DR:D03213],
            Edoxaban [DR:D09710] [DG:DG01398], low molecular weight heparin [DG:DG00150]) repersal
DBLINKS     CAS: 1644388-83-9
            PubChem: 319902669
ATOM        40
            1   C1x C    21.2242  -15.3502
            2   N1y N    21.2242  -16.8155
            3   C1x C    22.4801  -17.5133
            4   C1x C    23.6662  -16.8155
            5   N1y N    23.6662  -15.3502
            6   C1x C    22.4801  -14.6525
            7   C1b C    20.0380  -17.5133
            8   C1b C    18.8518  -16.8155
            9   C1b C    17.5959  -17.5133
            10  N1b N    16.4097  -16.8155
            11  C5a C    15.2235  -17.5133
            12  C1c C    14.0373  -16.8155
            13  C1b C    12.8512  -17.5133
            14  C1b C    11.6650  -16.8155
            15  C1b C    10.4091  -17.5133
            16  N1b N     9.2229  -16.8155
            17  C2c C     8.0367  -17.5133
            18  N1a N     6.8505  -16.8155
            19  N2a N     8.0367  -18.9088
            20  O5a O    15.2235  -18.9088
            21  N1a N    14.0373  -15.3502
            22  C1b C    24.9221  -14.6525
            23  C1b C    26.1083  -15.3502
            24  C1b C    27.2945  -14.6525
            25  N1b N    28.5504  -15.3502
            26  C5a C    29.7366  -14.6525
            27  C1c C    30.9228  -15.3502
            28  O5a O    29.7366  -13.2570
            29  C1b C    32.1089  -14.6525
            30  C1b C    33.2951  -15.3502
            31  C1b C    34.5510  -14.6525
            32  N1b N    35.7372  -15.3502
            33  C2c C    36.9234  -14.6525
            34  N1a N    38.1096  -15.3502
            35  N1a N    30.9228  -16.8155
            36  N2a N    36.9234  -13.2570
            37  C6a C    43.5399  -14.8400
            38  O6a O    44.7523  -15.5400
            39  C1a C    42.3275  -15.5400
            40  O6a O    43.5399  -13.4400
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   11  20 2
            21   12  21 1 #Down
            22    5  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   27  35 1 #Down
            36   33  36 2
            37   37  38 1
            38   37  39 1
            39   37  40 2
BRACKET     1    40.3900  -16.6600   40.3900  -12.5300
            1    46.6200  -12.5300   46.6200  -16.6600
            1  x
  ORIGINAL  1   37  38  39  40
  REPEAT    1 
///
ENTRY       D10870                      Drug
NAME        Dasotraline hydrochloride (USAN)
FORMULA     C16H15Cl2N. HCl
EXACT_MASS  327.0348
MOL_WEIGHT  328.6639
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      Chemical structure group: DG01989
EFFICACY    Noradrenalin and dopamine reuptake inhibitor
COMMENT     Treatment of attention deficit hyperactivity disorder (ADHD)
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 675126-08-6
            PubChem: 319902670
ATOM        20
            1   C8y C    18.6957  -14.7745
            2   C1y C    19.8860  -15.4747
            3   C8y C    18.6957  -13.3741
            4   C8x C    17.4353  -15.4747
            5   C8y C    19.8860  -16.8751
            6   C1x C    21.0764  -14.7745
            7   C1y C    19.8860  -12.6738
            8   C8x C    17.4353  -12.6738
            9   C8x C    16.2449  -14.7745
            10  C8x C    18.6256  -17.5753
            11  C8x C    21.0764  -17.5753
            12  C1x C    21.0764  -13.3741
            13  C8x C    16.2449  -13.3741
            14  C8y C    18.6256  -18.9757
            15  C8x C    21.0764  -18.9757
            16  C8y C    19.8860  -19.6760
            17  X   Cl   17.4353  -19.6760
            18  X   Cl   19.8860  -21.0764
            19  N1a N    19.8860  -11.2734
            20  X   Cl   24.2200  -17.0100
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18    7  12 1
            19    9  13 2
            20   15  16 1
            21    7  19 1 #Down
///
ENTRY       D10871                      Drug
NAME        Filgotinib (USAN/INN)
FORMULA     C21H23N5O3S
EXACT_MASS  425.1522
MOL_WEIGHT  425.504
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG02970  CES substrate
REMARK      ATC code: L04AA45
            Chemical structure group: DG01991
            Product (DG01991): D11106<JP>
EFFICACY    Anti-inflammatory, Janus kinase (JAK) inhibitor
COMMENT     Treatment of inflammatory conditions, autoimmune diseases
TARGET      JAK1 [HSA:3716] [KO:K11217]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223]
INTERACTION  
DBLINKS     CAS: 1206161-97-8
            PubChem: 319902671
            PDB-CCD: 2HB
ATOM        30
            1   C8x C     9.1000   -7.2800
            2   C8x C     9.1000   -5.8800
            3   C8x C    10.2900   -5.1800
            4   C8y C    11.5500   -5.8800
            5   N4y N    11.5500   -7.2800
            6   C8y C    10.2900   -7.9800
            7   N5x N    12.8800   -5.4600
            8   C8y C    13.6500   -6.5800
            9   N5x N    12.8800   -7.7000
            10  N1b N    15.0500   -6.5800
            11  C5a C    15.7500   -7.7700
            12  C1y C    17.1500   -7.7700
            13  O5a O    15.0500   -8.9600
            14  C1x C    18.4100   -7.0700
            15  C1x C    18.4100   -8.4700
            16  C8y C    10.2900   -9.3800
            17  C8x C    11.4800  -10.0800
            18  C8x C    11.4800  -11.4800
            19  C8y C    10.2200  -12.1800
            20  C8x C     9.0300  -11.4800
            21  C8x C     9.0300  -10.0800
            22  C1b C    10.2200  -13.5800
            23  N1y N    11.4353  -14.2751
            24  C1x C    11.4411  -15.6797
            25  C1x C    12.6564  -16.3747
            26  S2x S    13.8659  -15.6697
            27  C1x C    13.8601  -14.2651
            28  C1x C    12.6448  -13.5701
            29  O3c O    13.8659  -17.0697
            30  O3c O    15.0783  -14.9697
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   12  15 1
            18    6  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 2
            34   26  30 2
///
ENTRY       D10872                      Drug
NAME        Filgotinib hydrochloride (USAN)
FORMULA     C21H23N5O3S. 3H2O. HCl
EXACT_MASS  515.1605
MOL_WEIGHT  516.0108
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG02970  CES substrate
REMARK      ATC code: L04AA45
            Chemical structure group: DG01991
            Product (DG01991): D11106<JP>
EFFICACY    Anti-inflammatory, Janus kinase (JAK) inhibitor
COMMENT     Treatment of inflammatory conditions, autoimmune diseases
TARGET      JAK1 [HSA:3716] [KO:K11217]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223]
INTERACTION  
DBLINKS     CAS: 1540859-07-1
            PubChem: 319902672
ATOM        34
            1   C8x C    13.9868  -12.3084
            2   C8x C    13.9868  -10.9097
            3   C8x C    15.1756  -10.2103
            4   C8y C    16.4344  -10.9097
            5   N4y N    16.4344  -12.3084
            6   C8y C    15.1756  -13.0077
            7   N5x N    17.7632  -10.4901
            8   C8y C    18.5325  -11.6090
            9   N5x N    17.7632  -12.7280
            10  N1b N    19.9311  -11.6090
            11  C5a C    20.6305  -12.7979
            12  C1y C    22.0291  -12.7979
            13  O5a O    19.9311  -13.9868
            14  C1x C    23.2880  -12.0985
            15  C1x C    23.2880  -13.4972
            16  C8y C    15.1756  -14.4064
            17  C8x C    16.3645  -15.1057
            18  C8x C    16.3645  -16.5044
            19  C8y C    15.1057  -17.2037
            20  C8x C    13.9168  -16.5044
            21  C8x C    13.9168  -15.1057
            22  C1b C    15.1057  -18.6024
            23  N1y N    16.2946  -19.3017
            24  C1x C    16.2946  -20.7004
            25  C1x C    17.5534  -21.3997
            26  S2x S    18.7423  -20.7004
            27  C1x C    18.7423  -19.3017
            28  C1x C    17.4835  -18.6024
            29  O3c O    18.7423  -22.0991
            30  O3c O    19.9311  -20.0011
            31  X   Cl   22.3300  -21.6300
            32  O0  O    22.7500  -17.0100
            33  O0  O    22.7500  -17.0100
            34  O0  O    22.7500  -17.0100
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   12  15 1
            18    6  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 2
            34   26  30 2
BRACKET     1    20.6500  -17.9200   20.6500  -15.8900
            1    23.4500  -15.8900   23.4500  -17.9200
            1  3
  ORIGINAL  1   32
  REPEAT    1   33  34
///
ENTRY       D10873                      Drug
NAME        Crisaborole (USAN/INN);
            Eucrisa (TN)
FORMULA     C14H10BNO3
EXACT_MASS  251.0754
MOL_WEIGHT  251.0451
REMARK      ATC code: D11AH06
            Product: D10873<US>
EFFICACY    Antipsoriatic, Phosphodiesterase IV inhibitor
  DISEASE   Atopic dermatitis [DS:H01358]
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 906673-24-3
            PubChem: 319902673
            ChEBI: 134677
ATOM        19
            1   C8x C    16.9311  -16.0216
            2   C8y C    16.9311  -17.4208
            3   C8x C    18.1205  -18.1205
            4   C8y C    19.3798  -17.4208
            5   C8y C    19.3798  -16.0216
            6   C8x C    18.1205  -15.3219
            7   O2a O    15.7417  -18.1205
            8   C1x C    20.7091  -17.8406
            9   O2x O    21.5487  -16.7212
            10  Z   B    20.7091  -15.6018
            11  O1a O    21.1289  -14.2725
            12  C8y C    14.5340  -17.4362
            13  C8x C    14.5924  -16.0305
            14  C8x C    13.3043  -15.3405
            15  C8y C    12.0976  -16.0505
            16  C8x C    12.1092  -17.4562
            17  C8x C    13.3273  -18.1462
            18  C3b C    10.8803  -15.3609
            19  N3a N     9.6678  -14.6609
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 3
///
ENTRY       D10874                      Drug
NAME        Daprodustat (JAN/USAN/INN);
            Duvroq (TN)
FORMULA     C19H27N3O6
EXACT_MASS  393.19
MOL_WEIGHT  393.4342
REMARK      Therapeutic category: 3999
            ATC code: B03XA07
            Product: D10874<JP>
EFFICACY    Anti-anemic, Prolyl hydroxylase inhibitor
COMMENT     Treatment of anemia, diabetic wounds, and reduction of ischemic complications
TARGET      EGLN (HPH) [HSA:54583 112398 112399] [KO:K09592]
INTERACTION  
DBLINKS     CAS: 960539-70-2
            PubChem: 319902674
ATOM        28
            1   N1y N    25.6200  -18.9700
            2   C5x C    25.6200  -20.3700
            3   N1y N    26.8324  -21.0700
            4   C5x C    28.0449  -20.3700
            5   C1y C    28.0449  -18.9700
            6   C5x C    26.8324  -18.2700
            7   O5x O    24.4076  -21.0700
            8   O5x O    26.8324  -16.8702
            9   O5x O    29.2760  -21.0810
            10  C1y C    24.4076  -18.2700
            11  C1y C    26.8324  -22.4698
            12  C5a C    29.2760  -18.2590
            13  N1b N    30.4812  -18.9547
            14  O5a O    29.2757  -16.8701
            15  C1b C    31.6635  -18.2719
            16  C6a C    32.8575  -18.9612
            17  C1x C    24.4076  -16.8702
            18  C1x C    23.1951  -16.1702
            19  C1x C    21.9827  -16.8702
            20  C1x C    21.9827  -18.2700
            21  C1x C    23.1951  -18.9700
            22  C1x C    25.6032  -23.1797
            23  C1x C    25.6034  -24.5797
            24  C1x C    26.8159  -25.2796
            25  C1x C    28.0451  -24.5697
            26  C1x C    28.0449  -23.1697
            27  O6a O    34.0454  -18.2752
            28  O6a O    32.8578  -20.3697
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 2
            8     6   8 2
            9     4   9 2
            10    1  10 1
            11    3  11 1
            12    5  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   10  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   10  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   11  26 1
            29   16  27 1
            30   16  28 2
///
ENTRY       D10875                      Drug
NAME        Decoglurant (USAN/INN)
FORMULA     C21H11F6N5
EXACT_MASS  447.0919
MOL_WEIGHT  447.336
EFFICACY    Antidepressant
COMMENT     Treatment of major depressive disorder
DBLINKS     PubChem: 319902675
ATOM        32
            1   N4y N    16.4546  -16.3145
            2   C8y C    17.7849  -16.7346
            3   C8y C    18.5551  -15.6143
            4   C8x C    17.7849  -14.4940
            5   N5x N    16.4546  -14.9841
            6   C3b C    20.0255  -15.6143
            7   C3b C    21.4259  -15.6143
            8   C8y C    22.8263  -15.6143
            9   C8x C    23.5265  -16.8747
            10  C8x C    24.9269  -16.8747
            11  C8y C    25.6271  -15.6843
            12  N5x N    24.9269  -14.4240
            13  C8x C    23.5265  -14.4240
            14  N1a N    27.0198  -15.7015
            15  C8y C    15.4919  -17.2599
            16  C8x C    15.7244  -18.6268
            17  C8y C    17.0547  -19.0469
            18  N5x N    18.1573  -18.1016
            19  C1d C    14.0761  -16.8346
            20  X   F    12.7238  -16.4722
            21  X   F    13.7138  -18.1869
            22  X   F    14.4385  -15.4823
            23  C8y C    17.3568  -20.4124
            24  C8x C    16.3122  -21.3684
            25  C8x C    16.6143  -22.7354
            26  C8y C    17.9493  -23.1572
            27  C8x C    18.9939  -22.2012
            28  C8x C    18.6918  -20.8342
            29  C1d C    18.2528  -24.5299
            30  X   F    16.9005  -24.8922
            31  X   F    19.6051  -24.1675
            32  X   F    18.6152  -25.8822
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     3   6 1
            7     6   7 3
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16    1  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    2  18 1
            21   15  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25   17  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
///
ENTRY       D10876                      Drug
NAME        Enclomiphene citrate (USAN);
            Androxal (TN)
FORMULA     C26H28ClNO. C6H8O7
EXACT_MASS  597.2129
MOL_WEIGHT  598.0831
CLASS       Antineoplastic
             DG01585  Estrogen receptor antagonist
REMARK      Chemical structure group: DG01992
EFFICACY    Gonadotropin stimulant, Estrogen receptor agonist/antagonist
COMMENT     trans isomer of Clomiphene citrate [DR:D00962]
            Increase testosterone in men with secondary hypogonadism
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 7599-79-3
            PubChem: 319902676
ATOM        42
            1   C8x C    11.3836  -17.5992
            2   C8x C    11.3836  -18.9959
            3   C8x C    12.5709  -19.6943
            4   C8x C    13.8279  -18.9959
            5   C8y C    13.8279  -17.5992
            6   C8x C    12.5709  -16.9008
            7   C2c C    15.0152  -16.9008
            8   C8y C    16.2024  -17.5992
            9   C2c C    15.0152  -15.5040
            10  C8y C    16.2024  -14.8057
            11  C8x C    16.2024  -18.9959
            12  C8x C    17.4595  -19.6943
            13  C8y C    18.6467  -18.9959
            14  C8x C    18.6467  -17.5992
            15  C8x C    17.4595  -16.9008
            16  O2a O    19.8340  -19.6943
            17  C1b C    21.0910  -18.9959
            18  C1b C    22.2783  -19.6943
            19  N1c N    23.4655  -18.9959
            20  C1b C    24.7226  -19.6943
            21  C1a C    25.9098  -18.9959
            22  C1b C    23.4655  -17.5992
            23  C1a C    24.7226  -16.9008
            24  X   Cl   13.8279  -14.8057
            25  C8x C    17.3896  -15.5040
            26  C8x C    18.6467  -14.8057
            27  C8x C    18.6467  -13.4089
            28  C8x C    17.4595  -12.7105
            29  C8x C    16.2024  -13.4089
            30  C6a C    29.6367  -16.6069
            31  C1b C    30.8280  -17.3076
            32  O6a O    28.3754  -17.3076
            33  O6a O    29.6367  -15.2054
            34  C1d C    32.0192  -16.6069
            35  C1b C    33.2105  -17.3076
            36  C6a C    33.2105  -18.7091
            37  O6a O    31.9492  -19.4799
            38  O6a O    34.4017  -19.4098
            39  C6a C    32.7200  -15.4156
            40  O6a O    32.0192  -14.2244
            41  O6a O    34.1214  -15.4156
            42  O1a O    31.3185  -15.4156
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    9  10 1
            11    8  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    8  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25    9  24 1
            26   10  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   10  29 1
            32   30  31 1
            33   30  32 1
            34   30  33 2
            35   31  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 2
            39   36  38 1
            40   34  39 1
            41   39  40 1
            42   39  41 2
            43   34  42 1
///
ENTRY       D10877                      Drug
NAME        Guadecitabine (USAN/INN)
FORMULA     C18H24N9O10P
EXACT_MASS  557.1384
MOL_WEIGHT  557.4112
REMARK      Chemical structure group: DG01997
EFFICACY    Antineoplastic
DBLINKS     CAS: 929901-49-5
            PubChem: 328082969
ATOM        38
            1   C1x C    21.9671  -15.6509
            2   C1y C    22.3882  -14.3174
            3   O2x O    21.1951  -13.4752
            4   C1y C    20.1423  -14.3174
            5   C1y C    20.5634  -15.6509
            6   N4y N    23.5813  -13.5454
            7   C8y C    24.7744  -14.2472
            8   N5x N    25.9675  -13.5454
            9   C8y C    25.9675  -12.1417
            10  N5x N    24.7744  -11.4399
            11  C8x C    23.5813  -12.1417
            12  O5x O    24.7744  -15.6509
            13  N1a N    27.1606  -11.4399
            14  C1b C    18.8791  -13.6156
            15  O1a O    17.6860  -14.3174
            16  O2b O    19.3703  -16.3527
            17  P1b P    19.3703  -17.7563
            18  O1c O    20.7740  -17.7563
            19  O1c O    17.9667  -17.7563
            20  O2b O    19.3703  -19.1600
            21  C1b C    18.1071  -19.8618
            22  C1y C    16.9140  -19.1600
            23  O2x O    16.9140  -17.7563
            24  C1y C    15.5805  -17.3352
            25  C1x C    14.7383  -18.4581
            26  C1y C    15.5805  -19.5811
            27  O1a O    15.1594  -20.9145
            28  N4y N    15.1594  -16.0018
            29  C8x C    15.9314  -14.8788
            30  N5x N    15.1594  -13.7559
            31  C8y C    13.8259  -14.1770
            32  C8y C    13.8259  -15.5807
            33  C8y C    12.6328  -13.4752
            34  N5x N    11.3695  -14.1770
            35  C8y C    11.3695  -15.5807
            36  N4x N    12.6328  -16.2825
            37  O5x O    12.6328  -12.0715
            38  N1a N    10.1764  -16.2825
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    6  11 1
            13    7  12 2
            14    9  13 1
            15    4  14 1 #Up
            16   14  15 1
            17    5  16 1 #Down
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   17  20 1
            22   20  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   22  26 1
            29   26  27 1 #Up
            30   24  28 1 #Down
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   28  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   32  36 1
            41   33  37 2
            42   35  38 1
///
ENTRY       D10878                      Drug
NAME        Gepotidacin (USAN/INN)
FORMULA     C24H28N6O3
EXACT_MASS  448.2223
MOL_WEIGHT  448.5175
REMARK      Chemical structure group: DG01998
EFFICACY    Antibacterial
DBLINKS     CAS: 1075236-89-3
            PubChem: 328082970
            PDB-CCD: JHN
ATOM        33
            1   C8x C    10.7800  -20.8600
            2   C8y C    10.7800  -19.4600
            3   N4y N    11.9700  -18.7600
            4   C8y C    13.2300  -19.4600
            5   C8y C    13.2300  -20.8600
            6   C8x C    11.9700  -21.5600
            7   N4y N    14.4200  -18.7600
            8   C8y C    15.6100  -19.4600
            9   C8x C    15.6100  -20.8600
            10  N5x N    14.4200  -21.5600
            11  O5x O     9.5900  -18.7600
            12  O5x O    16.8000  -18.7600
            13  C1x C    12.5300  -17.2900
            14  C1y C    13.9300  -17.2900
            15  C1b C    15.1200  -16.5900
            16  N1y N    15.1200  -15.1900
            17  C1x C    13.9300  -14.4900
            18  C1x C    13.9300  -13.0900
            19  C1y C    15.1200  -12.3900
            20  C1x C    16.3800  -13.0900
            21  C1x C    16.3800  -14.4900
            22  N1b N    15.1200  -10.9900
            23  C1b C    16.3100  -10.2900
            24  C8y C    17.5000  -10.9900
            25  C8x C    18.6900  -10.2900
            26  C8y C    19.9500  -10.9900
            27  C8y C    19.9500  -12.3900
            28  C8x C    18.7600  -13.0900
            29  N5x N    17.5000  -12.3900
            30  C1x C    21.1400  -10.2900
            31  C1x C    22.3300  -10.9900
            32  C1x C    22.3300  -12.3900
            33  O2x O    21.1400  -13.0900
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 2
            13    8  12 2
            14    3  13 1
            15   13  14 1
            16   14   7 1
            17   14  15 1 #Up
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   26  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   27  33 1
///
ENTRY       D10879                      Drug
NAME        Gepotidacin mesylate (USAN)
FORMULA     C24H28N6O3. CH4SO3. 2H2O
EXACT_MASS  580.2315
MOL_WEIGHT  580.6537
REMARK      Chemical structure group: DG01998
EFFICACY    Antibacterial
DBLINKS     CAS: 1624306-20-2
            PubChem: 328082971
ATOM        40
            1   C8x C    13.4590  -21.1298
            2   C8y C    13.4590  -19.7351
            3   N4y N    14.6445  -19.0378
            4   C8y C    15.8997  -19.7351
            5   C8y C    15.8997  -21.1298
            6   C8x C    14.6445  -21.8271
            7   N4y N    17.0852  -19.0378
            8   C8y C    18.2707  -19.7351
            9   C8x C    18.2707  -21.1298
            10  N5x N    17.0852  -21.8271
            11  O5x O    12.2735  -19.0378
            12  O5x O    19.4562  -19.0378
            13  C1x C    15.2024  -17.5733
            14  C1y C    16.5971  -17.5733
            15  C1b C    17.7825  -16.8760
            16  N1y N    17.7825  -15.4813
            17  C1x C    16.5971  -14.7840
            18  C1x C    16.5971  -13.3893
            19  C1y C    17.7825  -12.6919
            20  C1x C    19.0378  -13.3893
            21  C1x C    19.0378  -14.7840
            22  N1b N    17.7825  -11.2972
            23  C1b C    18.9680  -10.5999
            24  C8y C    20.1535  -11.2972
            25  C8x C    21.3390  -10.5999
            26  C8y C    22.5942  -11.2972
            27  C8y C    22.5942  -12.6919
            28  C8x C    21.4087  -13.3893
            29  N5x N    20.1535  -12.6919
            30  C1x C    23.7797  -10.5999
            31  C1x C    24.9652  -11.2972
            32  C1x C    24.9652  -12.6919
            33  O2x O    23.7797  -13.3893
            34  S4a S    24.8500  -20.4400
            35  O1d O    24.8500  -19.0400
            36  O1d O    24.8500  -21.8400
            37  C1a C    23.4500  -20.4400
            38  O1d O    26.2500  -20.4400
            39  O0  O    26.8100  -16.4500
            40  O0  O    26.8100  -14.7700
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 2
            13    8  12 2
            14    3  13 1
            15   13  14 1
            16   14   7 1
            17   14  15 1 #Up
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   26  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   27  33 1
            39   34  35 2
            40   34  36 2
            41   34  37 1
            42   34  38 1
///
ENTRY       D10880                      Drug
NAME        Fonadelpar (USAN/INN)
FORMULA     C25H23F3N2O4S
EXACT_MASS  504.1331
MOL_WEIGHT  504.5213
EFFICACY    Corneal disorder therapeutic agent, Peroxisome proliferator-activated receptor (PPAR) delta agonist
COMMENT     Treatment of corneal epithelial wounds
DBLINKS     CAS: 515138-06-4
            PubChem: 328082972
ATOM        35
            1   C8y C    20.0900  -15.2600
            2   C8y C    20.0900  -16.6600
            3   C8x C    18.9000  -17.3600
            4   C8y C    17.6400  -16.6600
            5   C8y C    17.6400  -15.2600
            6   C8x C    18.9000  -14.5600
            7   C8y C    16.3100  -17.0800
            8   N5x N    15.5400  -15.9600
            9   O2x O    16.3100  -14.8400
            10  C1a C    21.2800  -17.3600
            11  O2a O    21.2800  -14.5600
            12  C1b C    22.4700  -15.2600
            13  C6a C    23.6600  -14.5600
            14  O6a O    24.8500  -15.2600
            15  O6a O    23.6600  -13.1600
            16  C1b C    15.1200  -17.7800
            17  C1b C    13.9300  -17.0800
            18  C8y C    12.7400  -17.7800
            19  C8y C    12.7400  -19.1800
            20  N5x N    11.4800  -19.6700
            21  C8y C    10.5700  -18.5500
            22  S2x S    11.3400  -17.3600
            23  C1a C    15.1200  -19.1800
            24  C1c C    13.9300  -19.8800
            25  C1a C    13.9300  -21.2800
            26  C8y C     9.1700  -18.5500
            27  C8x C     8.4700  -19.7400
            28  C8x C     7.0700  -19.7400
            29  C8y C     6.3700  -18.5500
            30  C8x C     7.0700  -17.3600
            31  C8x C     8.4700  -17.3600
            32  C1d C     4.9700  -18.5500
            33  X   F     4.9700  -17.1500
            34  X   F     3.5700  -18.5500
            35  X   F     4.9700  -19.9500
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    7  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 1
            25   23  24 1
            26   24  19 1
            27   24  25 1
            28   21  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       D10881                      Drug
NAME        Nusinersen (USAN/INN);
            Spinraza (TN)
FORMULA     C234H340N61O128P17
EXACT_MASS  6578.751
MOL_WEIGHT  6582.0893
REMARK      ATC code: M09AX07
            Chemical structure group: DG02002
            Product (DG02002): D10791<JP/US>
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of spinal muscular atrophy
TARGET      SMN2 [HSA:6607] [KO:K13129] (pre-mRNA intron7)
DBLINKS     CAS: 1258984-36-9
            PubChem: 328082973
///
ENTRY       D10882            Mixture   Drug
NAME        Daclatasvir, asunaprevir and beclabuvir;
            Ximency (TN)
COMPONENT   (Daclatasvir dihydrochloride [DR:D10105] | Daclatasvir [DR:D10065]), Asunaprevir [DR:D10093], (Beclabuvir hydrochloride [DR:D10611] | Beclabuvir [DR:D10610])
CLASS       Antiviral
             DG03198  Anti-HCV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      ATC code: J05AP58
EFFICACY    Antiviral
COMMENT     Daclatasvir is a substrate of CYP3A4 and P-glycoprotein (P-gp) , and it is an inhibitor of the following transporters: P-gp, OATP1B1, OATP1B3 and BCRP.
            Asunaprevir is a substrate of CYP3A, P-gp and OATP1B1, and it is an inhibitor of CYP2D6, OATP1B1, OATP1B3 and P-gp and a inducer of CYP3A4.
            Beclabuvir is a substrate of CYP3A, P-gp and BCRP, and it is an inhibitor of P-gp, BCRP, OATP1B1 and OATP1B3 and a inducer of CYP3A4.
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
            HCV NS5A [KO:K22275]
            HCV NS5B [KO:K22472]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599]
INTERACTION CYP induction: CYP3A4 [HSA:1576]
            Transporter inhibition: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     PubChem: 328082974
///
ENTRY       D10883                      Drug
NAME        Ribociclib (USAN/INN)
FORMULA     C23H30N8O
EXACT_MASS  434.2543
MOL_WEIGHT  434.5373
CLASS       Antineoplastic
             DG03138  CDK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EF02
            Chemical structure group: DG02084
            Product (DG02084): D10979<US>
            Product (mixture): D11068<US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1211441-98-3
            PubChem: 333497492
            PDB-CCD: 6ZZ
ATOM        32
            1   N5x N    10.7100  -11.4800
            2   C8y C    10.7100  -12.8800
            3   N5x N     9.5200  -13.5800
            4   C8y C     8.2600  -12.8800
            5   C8y C     8.2600  -11.4800
            6   C8x C     9.5200  -10.7800
            7   N4y N     6.9300  -13.3000
            8   C8y C     6.1600  -12.1800
            9   C8x C     6.9300  -11.0600
            10  N1b N    11.9000  -13.5800
            11  C8y C    13.0900  -12.8800
            12  C8x C    13.0900  -11.4800
            13  C8x C    14.3500  -10.7800
            14  C8y C    15.5400  -11.4800
            15  C8x C    15.5400  -12.8800
            16  N5x N    14.3500  -13.5800
            17  N1y N    16.7300  -10.7800
            18  C1x C    16.7300   -9.3800
            19  C1x C    17.9900   -8.6800
            20  N1x N    19.1800   -9.3800
            21  C1x C    19.1800  -10.7800
            22  C1x C    17.9900  -11.4800
            23  C5a C     4.7600  -12.1800
            24  C1y C     6.5100  -14.6300
            25  C1x C     7.3500  -15.7500
            26  C1x C     6.5100  -16.8700
            27  C1x C     5.1800  -16.4500
            28  C1x C     5.1800  -15.0500
            29  O5a O     4.0600  -13.3700
            30  N1c N     4.0600  -10.9900
            31  C1a C     2.6600  -10.9900
            32  C1a C     4.7600   -9.8000
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26    8  23 1
            27    7  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   24  28 1
            33   23  29 2
            34   23  30 1
            35   30  31 1
            36   30  32 1
///
ENTRY       D10884                      Drug
NAME        Human prothrombin complex, freeze-dried concentrated
REMARK      Therapeutic category: 6343
            Product: D10884<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
DBLINKS     PubChem: 333497493
///
ENTRY       D10885                      Drug
NAME        Abaloparatide (USAN/INN);
            Tymlos (TN)
FORMULA     C174H300N56O49
EXACT_MASS  3958.2705
MOL_WEIGHT  3960.5896
SEQUENCE    Ala Val Ser Glu His Gln Leu Leu His Asp Lys Gly Lys Ser Ile Gln
            Asp Leu Arg Arg Arg Glu Leu Leu Glu Lys Leu Leu Aib Lys Leu His
            Thr Ala
  TYPE      Peptide
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      ATC code: H05AA04
            Chemical structure group: DG03050
            Product (DG03050): D10885<US>
EFFICACY    Osteoporosis agent, Osteogenesis stimulant, Parathyroid hormone receptor 1 agonist
  DISEASE   Osteoporosis [DS:H01593]
COMMENT     Parathyroid hormone like hormone
            Treatment of osteoporosis
TARGET      PTH1R [HSA:5745] [KO:K04585]
INTERACTION  
DBLINKS     CAS: 247062-33-5
            PubChem: 336445203
///
ENTRY       D10886                      Drug
NAME        Naquotinib mesylate (USAN);
            Naquotinib mesilate (JAN)
FORMULA     C30H42N8O3. CH4SO3
EXACT_MASS  658.3261
MOL_WEIGHT  658.8119
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03112
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1448237-05-5
            PubChem: 336445204
ATOM        46
            1   C1x C    14.8400  -21.3500
            2   N1y N    14.8400  -19.9500
            3   C1x C    13.6500  -19.2500
            4   C1x C    12.3900  -19.9500
            5   N1y N    12.3900  -21.3500
            6   C1x C    13.6500  -22.0500
            7   C1a C    11.2000  -22.0500
            8   C1y C    16.0300  -19.2500
            9   C1x C    17.2200  -19.9500
            10  C1x C    18.4800  -19.2500
            11  N1y N    18.4800  -17.8500
            12  C1x C    17.2900  -17.1500
            13  C1x C    16.0300  -17.8500
            14  C8y C    19.6700  -17.1500
            15  C8x C    20.8600  -17.8500
            16  C8x C    22.1200  -17.1500
            17  C8y C    22.1200  -15.7500
            18  C8x C    20.9300  -15.0500
            19  C8x C    19.6700  -15.7500
            20  N1b N    23.3100  -15.0500
            21  C8y C    24.5000  -15.7500
            22  N5x N    24.5000  -17.1500
            23  C8y C    25.7600  -17.8500
            24  C8y C    26.9500  -17.1500
            25  N5x N    26.9500  -15.7500
            26  C8y C    25.7600  -15.0500
            27  C5a C    25.7600  -13.6500
            28  N1a N    27.0200  -12.9500
            29  O5a O    24.5700  -12.9500
            30  C1b C    28.1400  -17.8500
            31  C1a C    29.3300  -17.1500
            32  O2a O    25.7600  -19.2500
            33  C1y C    27.0200  -19.9500
            34  C1x C    28.3500  -19.4600
            35  N1y N    29.1900  -20.5800
            36  C1x C    28.4200  -21.7000
            37  C1x C    27.0200  -21.3500
            38  C5a C    30.5900  -20.5800
            39  O5a O    31.2900  -19.3900
            40  C2b C    31.2900  -21.7700
            41  C2a C    32.6900  -21.7700
            42  S4a S    33.6700  -14.3500
            43  O1d O    33.6700  -12.9500
            44  O1d O    33.6700  -15.7500
            45  O1d O    35.0700  -14.3500
            46  C1a C    32.2700  -14.3500
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   24  30 1
            34   30  31 1
            35   23  32 1
            36   33  32 1 #Up
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   33  37 1
            42   35  38 1
            43   38  39 2
            44   38  40 1
            45   40  41 2
            46   42  43 2
            47   42  44 2
            48   42  45 1
            49   42  46 1
///
ENTRY       D10887                      Drug
NAME        Vistusertib (JAN/INN)
FORMULA     C25H30N6O3
EXACT_MASS  462.2379
MOL_WEIGHT  462.5441
EFFICACY    Antineoplastic
DBLINKS     CAS: 1009298-59-2
            PubChem: 336445205
ATOM        34
            1   C8y C     9.4500  -17.5000
            2   N5x N     9.4500  -18.9000
            3   C8y C    10.6624  -19.6000
            4   C8y C    11.8749  -18.9000
            5   C8y C    11.8749  -17.5000
            6   N5x N    10.6624  -16.8000
            7   C8x C    13.0873  -19.6000
            8   C8x C    14.2997  -18.9000
            9   C8y C    14.2997  -17.5000
            10  N5x N    13.0873  -16.8000
            11  N1y N    10.6624  -20.9998
            12  C1x C     9.4332  -21.7097
            13  C1x C     9.4334  -23.1097
            14  O2x O    10.6459  -23.8096
            15  C1x C    11.8751  -23.0997
            16  C1y C    11.8749  -21.6997
            17  C1a C    13.1058  -20.9886
            18  N1y N     8.2376  -16.8000
            19  C1x C     8.2376  -15.4002
            20  C1x C     7.0251  -14.7002
            21  O2x O     5.8127  -15.4002
            22  C1x C     5.8127  -16.8000
            23  C1y C     7.0251  -17.5000
            24  C1a C     7.0251  -18.8998
            25  C8y C    15.4973  -16.8085
            26  C8x C    16.6856  -17.4945
            27  C8y C    17.8980  -16.7945
            28  C8x C    17.8980  -15.3945
            29  C8x C    16.7097  -14.7085
            30  C8x C    15.4973  -15.4085
            31  C5a C    19.1292  -17.5055
            32  N1b N    20.3295  -16.8125
            33  O5a O    19.1291  -18.8999
            34  C1a C    21.5144  -17.4966
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   16  17 1 #Up
            20    1  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   23  24 1 #Up
            28    9  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   27  31 1
            36   31  32 1
            37   31  33 2
            38   32  34 1
///
ENTRY       D10888                      Drug
NAME        Relugolix (JAN/USAN/INN);
            Orgovyx (TN)
FORMULA     C29H27F2N7O5S
EXACT_MASS  623.1762
MOL_WEIGHT  623.6304
CLASS       Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Therapeutic category: 2499
            ATC code: L02BX04
            Product: D10888<JP/US>
            Product (mixture): D12226<US>
EFFICACY    Anti-endometriosis, Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
  DISEASE   prostate cancer [DS:H00024]
COMMENT     Treatment of prostate cancer, endometriosis, and uterine fibroids
TARGET      GNRHR [HSA:2798] [KO:K04280]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 737789-87-6
            PubChem: 336445206
ATOM        44
            1   C8y C    20.1906  -21.2472
            2   N4y N    20.1906  -19.8560
            3   C8y C    19.0081  -19.1604
            4   C8y C    17.7560  -19.8560
            5   C8y C    17.7560  -21.2472
            6   N4y N    19.0081  -21.9428
            7   C8y C    16.4343  -19.4386
            8   C8y C    15.6692  -20.5516
            9   S2x S    16.4343  -21.6645
            10  O5x O    19.0081  -17.7692
            11  O5x O    21.3731  -21.9428
            12  C8y C    21.3731  -19.1604
            13  C8x C    22.5557  -19.8560
            14  C8x C    23.8077  -19.1604
            15  C8y C    23.8077  -17.7692
            16  N5x N    22.6252  -17.0735
            17  N5x N    21.3731  -17.7692
            18  O2a O    24.9903  -17.0735
            19  C1a C    26.1728  -17.7692
            20  C1b C    19.0081  -24.3100
            21  C8y C    14.2779  -20.5516
            22  C8x C    13.5823  -19.3690
            23  C8x C    12.1911  -19.3690
            24  C8y C    11.4955  -20.5516
            25  C8x C    12.1911  -21.7341
            26  C8x C    13.5823  -21.7341
            27  N1b N    10.1043  -20.5516
            28  C1b C    16.0170  -18.1170
            29  N1c N    14.6283  -17.8381
            30  C1a C    13.5161  -18.6562
            31  C1a C    14.5129  -16.4569
            32  C8y C    20.2352  -25.0190
            33  C8y C    20.2347  -26.3900
            34  C8x C    21.4468  -27.0905
            35  C8x C    22.6595  -26.3909
            36  C8x C    22.6601  -25.0200
            37  C8y C    21.4479  -24.3195
            38  X   F    19.0185  -27.0916
            39  X   F    21.4490  -22.8903
            40  C5a C     9.3912  -21.7988
            41  N1b N     7.9804  -21.8050
            42  O5a O    10.0811  -22.9818
            43  O2a O     7.2596  -20.5696
            44  C1a C     5.8800  -20.5761
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 2
            12    1  11 2
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22    6  20 1
            23    8  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31    7  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 1
            35   20  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   33  38 1
            43   37  39 1
            44   27  40 1
            45   40  41 1
            46   40  42 2
            47   41  43 1
            48   43  44 1
///
ENTRY       D10889                      Drug
NAME        Momelotinib hydrochloride hydrate (JAN)
FORMULA     C23H22N6O2. 2HCl. H2O
EXACT_MASS  504.1443
MOL_WEIGHT  505.3969
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG01366
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
INTERACTION  
DBLINKS     PubChem: 336445207
ATOM        34
            1   C1x C     8.3300  -18.3400
            2   O2x O     8.3300  -19.7400
            3   C1x C     9.5900  -20.4400
            4   C1x C    10.7800  -19.7400
            5   N1y N    10.7800  -18.3400
            6   C1x C     9.5900  -17.5700
            7   C8y C    12.0400  -17.5700
            8   C8x C    13.2300  -18.2700
            9   C8x C    14.4200  -17.5700
            10  C8y C    14.4200  -16.1700
            11  C8x C    13.2300  -15.4700
            12  C8x C    12.0400  -16.1700
            13  N1b N    15.6800  -15.4700
            14  C8y C    16.8700  -16.1700
            15  N5x N    16.8700  -17.5700
            16  C8x C    18.0600  -18.2700
            17  C8x C    19.3200  -17.5700
            18  C8y C    19.3200  -16.1700
            19  N5x N    18.0600  -15.4700
            20  C8y C    20.5100  -15.4700
            21  C8x C    21.7000  -16.1700
            22  C8x C    22.8900  -15.4700
            23  C8y C    22.8900  -14.0700
            24  C8x C    21.7000  -13.3700
            25  C8x C    20.5100  -14.0700
            26  C5a C    24.1500  -13.3700
            27  N1b N    25.3400  -14.0700
            28  C1b C    26.5300  -13.3700
            29  C3b C    27.7200  -14.0700
            30  O5a O    24.1500  -11.9700
            31  N3a N    28.9100  -14.7700
            32  X   Cl   26.2500  -19.1100
            33  O0  O    22.4000  -19.1800
            34  X   Cl   26.2500  -19.1100
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
            34   29  31 3
BRACKET     1    24.3600  -20.1600   24.3600  -17.9200
            1    27.3000  -17.9200   27.3000  -20.1600
            1  2
  ORIGINAL  1   32
  REPEAT    1   34
///
ENTRY       D10890                      Drug
NAME        Difelikefalin acetate (JAN);
            Korsuva (TN)
FORMULA     C36H53N7O6. (C2H4O2)x
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
REMARK      ATC code: V03AX04
            Chemical structure group: DG02914
            Product (DG02914): D10890<US>
EFFICACY    Analgesic, Antipruritic, Opioid receptor agonist
COMMENT     Treatment of moderate-to-severe pruritus associated with chronic kidney disease in adults undergoing hemodialysis
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 1024829-44-4
            PubChem: 336445208
ATOM        53
            1   C1z C     8.6800  -16.7300
            2   C1x C     8.6800  -18.1300
            3   C1x C     9.8924  -18.8300
            4   N1y N    11.1049  -18.1300
            5   C1x C    11.1049  -16.7300
            6   C1x C     9.8924  -16.0300
            7   N1a N     8.6800  -15.3300
            8   C6a C     7.4676  -17.4300
            9   O6a O     6.2721  -16.7396
            10  O6a O     7.4675  -18.8298
            11  C5a C    12.3360  -18.8410
            12  C1c C    13.5412  -18.1453
            13  O5a O    12.3357  -20.2299
            14  N1b N    14.7235  -18.8281
            15  C1b C    13.5416  -16.7304
            16  C1b C    14.7305  -16.0441
            17  C1b C    14.7310  -14.6303
            18  C1b C    15.9203  -13.9439
            19  C5a C    15.9175  -18.1388
            20  C1c C    17.1054  -18.8248
            21  O5a O    15.9177  -16.7303
            22  N1b N    18.2965  -18.1371
            23  C1b C    17.1055  -20.2298
            24  C5a C    19.4859  -18.8239
            25  C1c C    20.6762  -18.1366
            26  O5a O    19.4860  -20.2298
            27  C1c C    15.8740  -20.9410
            28  N1b N    21.8661  -18.8237
            29  C1b C    20.6764  -16.7302
            30  C5a C    23.0562  -18.1365
            31  C1c C    24.2461  -18.8236
            32  N1a N    15.9208  -12.5303
            33  C8y C    19.4442  -16.0186
            34  C8x C    19.4446  -14.6301
            35  C8x C    18.2324  -13.9297
            36  C8x C    17.0198  -14.6294
            37  C8x C    17.0194  -16.0179
            38  C8x C    18.2316  -16.7182
            39  O5a O    23.0563  -16.7302
            40  C1b C    25.4362  -18.1365
            41  N1a N    24.2462  -20.2298
            42  C8y C    26.6261  -18.8236
            43  C8x C    26.6261  -20.2298
            44  C8x C    27.8386  -20.9297
            45  C8x C    29.0510  -20.2297
            46  C8x C    29.0510  -18.8236
            47  C8x C    27.8385  -18.1236
            48  C1a C    14.6689  -20.2453
            49  C1a C    15.8742  -22.3299
            50  C6a C    26.8100  -14.0700
            51  C1a C    28.0224  -14.7700
            52  O6a O    25.5976  -14.7700
            53  O6a O    26.8100  -12.6700
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   20  23 1 #Down
            24   22  24 1
            25   24  25 1
            26   24  26 2
            27   23  27 1
            28   25  28 1
            29   25  29 1 #Up
            30   28  30 1
            31   30  31 1
            32   18  32 1
            33   29  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   33  38 1
            40   30  39 2
            41   31  40 1
            42   31  41 1 #Up
            43   40  42 1
            44   42  43 2
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   42  47 1
            50   27  48 1
            51   27  49 1
            52   50  51 1
            53   50  52 1
            54   50  53 2
BRACKET     1    23.4500  -15.6800   23.4500  -11.4800
            1    30.2400  -11.4800   30.2400  -15.6800
            1  x
  ORIGINAL  1   50  51  52  53
  REPEAT    1 
///
ENTRY       D10891                      Drug
NAME        Capmatinib hydrochloride (USAN);
            Capmatinib hydrochloride hydrate (JAN);
            Tabrecta (TN)
FORMULA     C23H17FN6O. 2HCl. H2O
EXACT_MASS  502.1087
MOL_WEIGHT  503.3562
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02953  AOX1 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX17
            Chemical structure group: DG02081
            Product (DG02081): D10891<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (MET exon 14 skipping positive) [DS:H00014]
TARGET      MET* [HSA_VAR:4233v4] [HSA:4233] [KO:K05099]
  NETWORK   N10024  Tyrosine kinase inhibitor to MET exon 14 skipping
METABOLISM  Enzyme: CYP3A4 [HSA:1576], AOX1 [HSA:316]
INTERACTION  
DBLINKS     CAS: 1865733-40-9
            PubChem: 336445209
ATOM        34
            1   C8y C    13.3653  -15.8844
            2   C8y C    13.3653  -17.2839
            3   C8x C    14.6248  -17.9837
            4   C8x C    15.8144  -17.2839
            5   C8y C    15.8144  -15.8844
            6   C8x C    14.6248  -15.1846
            7   C8y C    17.0740  -15.1846
            8   X   F    12.1757  -15.1846
            9   C5a C    12.1757  -17.9837
            10  N1b N    10.9861  -17.2839
            11  O5a O    12.1757  -19.3832
            12  C1a C     9.7965  -17.9837
            13  N5x N    18.2636  -15.8144
            14  N4y N    19.4531  -15.1147
            15  C8y C    19.4531  -13.7152
            16  N5x N    18.2636  -13.0154
            17  C8x C    17.0740  -13.7152
            18  C8y C    20.7827  -15.6045
            19  C8x C    21.6224  -14.4149
            20  N5x N    20.7827  -13.2953
            21  C1b C    21.2025  -16.9340
            22  C8y C    22.6020  -16.9340
            23  C8x C    23.3018  -18.1936
            24  C8y C    24.7013  -18.1936
            25  C8y C    25.4010  -16.9340
            26  C8x C    24.7013  -15.7445
            27  C8x C    23.3018  -15.7445
            28  C8x C    25.4010  -19.3832
            29  C8x C    26.8006  -19.3832
            30  C8x C    27.5003  -18.1936
            31  N5x N    26.8006  -16.9340
            32  X   Cl   17.2200  -19.9500
            33  O0  O    21.9100  -19.9500
            34  X   Cl   17.2200  -19.9500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13    7  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18    7  17 1
            19   14  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   24  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   25  31 1
BRACKET     1    15.6100  -20.7900   15.6100  -18.8300
            1    18.4100  -18.8300   18.4100  -20.7900
            1  2
  ORIGINAL  1   32
  REPEAT    1   34
///
ENTRY       D10892                      Drug
NAME        Esaxerenone (JAN/INN)
FORMULA     C22H21F3N2O4S
EXACT_MASS  466.1174
MOL_WEIGHT  466.4734
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 2149
            Product: D10892<JP>
EFFICACY    Antihypertensive, Aldosterone antagonist
TARGET      NR3C2 (MR) [HSA:4306] [KO:K08555]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1632006-28-0
            PubChem: 336445210
            PDB-CCD: E6R
ATOM        32
            1   C8x C    18.6200  -15.8200
            2   C8y C    18.6200  -17.2200
            3   C8x C    19.8100  -17.9200
            4   C8x C    21.0700  -17.2200
            5   C8y C    21.0700  -15.8200
            6   C8x C    19.8100  -15.1200
            7   S4a S    22.2600  -15.1200
            8   C1a C    23.4500  -15.8200
            9   O3c O    21.0700  -14.4200
            10  O3c O    23.5200  -14.4200
            11  N1b N    17.4300  -17.9200
            12  C5a C    16.2400  -17.2200
            13  C8y C    15.0500  -17.9200
            14  O5a O    16.2400  -15.8200
            15  C8x C    13.9300  -17.0800
            16  N4y N    12.8100  -17.8500
            17  C8y C    13.1600  -19.1800
            18  C8y C    14.5600  -19.1800
            19  C1b C    11.6200  -17.1500
            20  C1b C    10.4300  -17.8500
            21  O1a O     9.2400  -17.1500
            22  C1a C    15.3300  -20.3700
            23  C8y C    12.3200  -20.3000
            24  C8x C     9.8700  -20.3000
            25  C8x C     9.8700  -21.7000
            26  C8x C    11.0600  -22.4000
            27  C8y C    12.3200  -21.7000
            28  C8x C    11.0600  -19.6000
            29  C1d C    13.5266  -22.4100
            30  X   F    14.7391  -23.1100
            31  X   F    14.2266  -21.1975
            32  X   F    12.8266  -23.6224
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   19  16 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   17  23 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  23 1
            29   24  28 1
            30   23  28 2
            31   27  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
///
ENTRY       D10893                      Drug
NAME        Acalabrutinib (JAN/USAN/INN);
            Calquence (TN)
FORMULA     C26H23N7O2
EXACT_MASS  465.1913
MOL_WEIGHT  465.5065
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EL02
            Chemical structure group: DG03089
            Product (DG03089): D10893<JP/US>
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
  DISEASE   Mantle cell lymphoma [DS:H01464]
            Chronic lymphocytic leukemia [DS:H00005]
TARGET      BTK [HSA:695] [KO:K07370]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1420477-60-6
            PubChem: 336445211
            ChEBI: 167707
ATOM        35
            1   C8x C    11.8861  -14.8205
            2   N5x N    11.8861  -16.2190
            3   C8y C    13.0748  -16.9183
            4   C8y C    14.3336  -16.2190
            5   N4y N    14.3336  -14.8205
            6   C8x C    13.0748  -14.1213
            7   N1a N    13.0748  -18.3168
            8   C8y C    15.6621  -16.6386
            9   N5x N    16.4313  -15.5198
            10  C8y C    15.6621  -14.4009
            11  C8y C    16.8509  -17.3379
            12  C8x C    16.8509  -18.7364
            13  C8x C    18.1095  -19.4356
            14  C8y C    19.2983  -18.7364
            15  C8x C    19.2983  -17.3379
            16  C8x C    18.1095  -16.6386
            17  C1y C    16.1516  -13.0724
            18  N1y N    17.5502  -12.6528
            19  C1x C    17.5502  -11.2543
            20  C1x C    16.2215  -10.7649
            21  C1x C    15.3824  -11.8836
            22  C5a C    18.7388  -13.3521
            23  C3b C    19.9276  -12.6528
            24  O5a O    18.7388  -14.7506
            25  C3b C    21.1862  -11.9535
            26  C1a C    22.3750  -11.2543
            27  C5a C    20.5123  -19.4307
            28  N1b N    21.6994  -18.7387
            29  O5a O    20.5181  -20.8338
            30  C8y C    22.8946  -19.4221
            31  C8x C    22.9007  -20.8336
            32  C8x C    24.1147  -21.5278
            33  C8x C    25.3229  -20.8234
            34  C8x C    25.3169  -19.4119
            35  N5x N    24.1028  -18.7178
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   17  10 1 #Down
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   18  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 3
            29   25  26 1
            30   14  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
///
ENTRY       D10894                      Drug
NAME        Valtorcitabine (INN)
FORMULA     C14H22N4O5
EXACT_MASS  326.159
MOL_WEIGHT  326.3483
REMARK      Chemical structure group: DG02199
EFFICACY    Antiviral
COMMENT     Active form of prodrug: Torcitabine [DR:D06196]
            Treatment of Hepatitis B
TARGET      HBV reverse transcriptase [KO:K21037]
DBLINKS     CAS: 380886-95-3
            PubChem: 340125672
ATOM        23
            1   C1x C    19.4219  -16.4556
            2   C1y C    18.0091  -16.4556
            3   C1y C    17.5852  -15.1134
            4   O2x O    18.7155  -14.2657
            5   C1y C    19.8457  -15.1134
            6   C1b C    16.2430  -14.6896
            7   O1a O    15.1834  -15.5373
            8   O7a O    17.1614  -17.6565
            9   C7a C    15.7485  -17.6565
            10  C1c C    15.0421  -18.8574
            11  O6a O    15.0421  -16.5262
            12  C1c C    13.5587  -18.8574
            13  N1a N    15.7485  -20.0583
            14  C1a C    12.8522  -17.5859
            15  C1a C    12.9229  -20.0583
            16  C8x C    20.7641  -12.9942
            17  N4y N    20.7641  -14.4070
            18  C8y C    21.9876  -15.1134
            19  N5x N    23.2112  -14.4070
            20  C8y C    23.2112  -12.9942
            21  C8x C    21.9876  -12.2878
            22  O5x O    21.9876  -16.5260
            23  N1a N    24.4536  -12.2767
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Down
            7     6   7 1
            8     2   8 1 #Up
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   10  13 1 #Up
            14   12  14 1
            15   12  15 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   16  21 2
            22    5  17 1 #Down
            23   18  22 2
            24   20  23 1
///
ENTRY       D10895                      Drug
NAME        Fosaprepitant (INN)
FORMULA     C23H22F7N4O6P
EXACT_MASS  614.1165
MOL_WEIGHT  614.4066
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
REMARK      ATC code: A04AD12
            Chemical structure group: DG00066
            Product (DG00066): D02968<JP/US> D06597<JP/US>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
COMMENT     Active form of prodrug: Aprepitant [DR:D02968]
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A4 [HSA:1576]
            CYP induction: CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
DBLINKS     CAS: 172673-20-0
            PubChem: 340125673
ATOM        41
            1   C1y C    22.7127  -14.5589
            2   C1y C    21.5220  -15.2466
            3   C8y C    26.3067  -15.2537
            4   C8x C    26.3067  -16.6531
            5   C8y C    27.5186  -17.3529
            6   C8x C    28.7307  -16.6531
            7   C8y C    28.7307  -15.2537
            8   C8x C    27.5186  -14.5539
            9   C1d C    29.9613  -14.5429
            10  C1d C    27.5186  -18.7521
            11  X   F    27.5186  -20.1516
            12  X   F    26.0968  -18.7521
            13  X   F    28.8957  -18.7521
            14  X   F    31.1732  -13.8432
            15  X   F    29.2623  -13.3325
            16  X   F    30.6618  -15.7561
            17  C1c C    25.0948  -14.5539
            18  O2a O    23.8997  -15.2441
            19  C1a C    25.0947  -13.1546
            20  O2x O    22.7125  -13.1593
            21  C1x C    21.5005  -12.4599
            22  C1x C    20.3098  -13.1476
            23  N1y N    20.3100  -14.5470
            24  C8y C    21.5220  -16.6529
            25  C8x C    20.3300  -17.3415
            26  C8x C    20.3303  -18.7409
            27  C8y C    21.5424  -19.4404
            28  C8x C    22.7345  -18.7518
            29  C8x C    22.7342  -17.3524
            30  X   F    21.5426  -20.8515
            31  C1b C    19.0770  -15.2537
            32  C8y C    17.8650  -14.5539
            33  N4x N    17.8648  -13.1314
            34  C8y C    16.5118  -12.6919
            35  N4y N    15.6758  -13.8428
            36  N5x N    16.5120  -14.9936
            37  O5x O    16.0827  -11.3727
            38  P1b P    14.2801  -13.8430
            39  O1c O    12.8801  -13.8430
            40  O1c O    14.2802  -15.2600
            41  O1c O    14.2800  -12.4600
BOND        44
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     3   8 1
            8     7   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13    9  14 1
            14    9  15 1
            15    9  16 1
            16    3  17 1
            17   17  18 1
            18   17  19 1 #Down
            19    1  18 1 #Down
            20    1  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24    2  23 1
            25    2  24 1 #Down
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   23  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  36 2
            40   34  37 2
            41   35  38 1
            42   38  39 2
            43   38  40 1
            44   38  41 1
///
ENTRY       D10896                      Drug
NAME        Pomaglumetad methionil (INN);
            LY2140023
FORMULA     C12H18N2O7S2
EXACT_MASS  366.0555
MOL_WEIGHT  366.4105
REMARK      Chemical structure group: DG02201
EFFICACY    Antipsychotic, Metabotropic glutamate receptor agonist
COMMENT     Active form of prodrug: LY404039 [CPD:C21577]
            Treatment of schizophrenia
TARGET      GRM2 [HSA:2912] [KO:K04605]
            GRM3 [HSA:2913] [KO:K04606]
DBLINKS     CAS: 635318-55-7
            PubChem: 340125674
ATOM        23
            1   C1y C    16.6463  -14.7090
            2   C1y C    17.9109  -15.4115
            3   C1y C    17.9109  -14.0064
            4   C1z C    19.1755  -15.9033
            5   C1x C    20.0185  -14.7090
            6   S2x S    19.2457  -13.5849
            7   C6a C    15.2412  -14.7090
            8   O6a O    14.5387  -13.5146
            9   O6a O    14.5387  -15.9033
            10  N1b N    19.1755  -17.3084
            11  C6a C    20.3698  -16.6059
            12  O6a O    21.5641  -15.9033
            13  O6a O    20.3698  -18.0110
            14  C5a C    17.9587  -18.0110
            15  O5a O    16.7588  -17.3180
            16  C1c C    17.9586  -19.4158
            17  C1b C    16.7586  -20.1088
            18  N1a N    19.1923  -20.1283
            19  C1b C    15.5672  -19.4209
            20  S2a S    14.3715  -20.1114
            21  C1a C    13.1778  -19.4222
            22  O3c O    20.6508  -13.5849
            23  O3c O    19.2457  -12.1798
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     2   4 1
            5     4   5 1
            6     5   6 1
            7     3   6 1
            8     1   7 1 #Up
            9     7   8 1
            10    7   9 2
            11    4  10 1 #Down
            12    4  11 1 #Up
            13   11  12 1
            14   11  13 2
            15   10  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23    6  22 2
            24    6  23 2
///
ENTRY       D10897            Mixture   Drug
NAME        Teneligliptin and canagliflozin;
            Teneligliptin and canagliflozin;
            Canalia (TN)
COMPONENT   (Teneligliptin hydrobromide hydrate [DR:D09756] | Teneligliptin [DR:D08616]), Canagliflozin [DR:D09592]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03035  Combination of DPP-4 inhibitor and SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03189  UGT2B4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
REMARK      Therapeutic category: 3969
            Product: D10897<JP>
EFFICACY    Antidiabetic
COMMENT     Teneligliptin is a substrate of CYP3A4, FMO1 and FMO3.
            Canagliflozin is a substrate of UGT1A9 and UGT2B4.
            Teneligliptin and Canagliflozin are inhibitor and substrate of P-gp.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], FMO1 [HSA:2326], FMO3 [HSA:2328], UGT1A9 [HSA:54600], UGT2B4 [HSA:7363]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243]
DBLINKS     PubChem: 340650301
///
ENTRY       D10898                      Drug
NAME        Neratinib maleate;
            Nerlynx (TN)
FORMULA     C30H29ClN6O3. C4H4O4
EXACT_MASS  672.2099
MOL_WEIGHT  673.1148
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      ATC code: L01EH02
            Chemical structure group: DG02303
            Product (DG02303): D10898<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Breast cancer (HER2 positive) [DS:H00031]
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2* (HER2, CD340) [HSA_VAR:2064v1 2064v3] [HSA:2064] [KO:K05083]
            ERBB4 (HER4) [HSA:2066] [KO:K05085]
  NETWORK   N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
INTERACTION  
DBLINKS     CAS: 915942-22-2
            PubChem: 340650302
ATOM        48
            1   C8y C    18.1338  -13.9329
            2   C8y C    18.1338  -12.5326
            3   C8x C    16.9436  -11.8325
            4   C8y C    15.6833  -12.5326
            5   C8y C    15.6833  -13.9329
            6   C8x C    16.9436  -14.6331
            7   N5x N    14.4931  -11.8325
            8   C8x C    13.3028  -12.5326
            9   C8y C    13.3028  -13.9329
            10  C8y C    14.4931  -14.6331
            11  O2a O    19.3241  -11.4824
            12  N1b N    19.3241  -15.1232
            13  C5a C    20.5143  -14.4230
            14  C2b C    21.7046  -15.1232
            15  C2b C    22.8948  -14.4230
            16  C1b C    24.0851  -15.1232
            17  N1c N    25.2753  -14.4230
            18  O5a O    20.5143  -13.0228
            19  C1a C    26.3956  -15.1232
            20  C1a C    25.2753  -13.0228
            21  N1b N    14.4931  -16.0334
            22  C8y C    15.6833  -16.7335
            23  C3b C    12.1826  -14.6331
            24  N3a N    10.9223  -15.3332
            25  C8x C    16.8736  -16.0334
            26  C8x C    18.1338  -16.7335
            27  C8y C    18.1338  -18.0638
            28  C8y C    16.9436  -18.7640
            29  C8x C    15.6833  -18.0638
            30  X   Cl   16.9436  -20.1643
            31  C1b C    20.5143  -12.1126
            32  C1a C    21.7746  -11.4824
            33  O2a O    19.3241  -18.7640
            34  C1b C    20.5143  -18.0638
            35  C8y C    21.7746  -18.7640
            36  N5x N    21.7746  -20.1643
            37  C8x C    22.9649  -20.8644
            38  C8x C    24.1551  -20.1643
            39  C8x C    24.1551  -18.7640
            40  C8x C    22.9649  -18.0638
            41  C2b C    30.5420  -18.2136
            42  C2b C    28.9308  -18.2136
            43  C6a C    31.2426  -19.4045
            44  C6a C    28.2303  -19.4045
            45  O6a O    30.5420  -20.5955
            46  O6a O    32.5736  -19.4045
            47  O6a O    26.8992  -19.4045
            48  O6a O    28.9308  -20.5955
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   13  18 2
            20   17  19 1
            21   17  20 1
            22   10  21 1
            23   21  22 1
            24    9  23 1
            25   23  24 3
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   28  30 1
            33   11  31 1
            34   31  32 1
            35   27  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   41  42 2
            45   41  43 1
            46   42  44 1
            47   43  45 1
            48   43  46 2
            49   44  47 1
            50   44  48 2
///
ENTRY       D10899                      Drug
NAME        Voxilaprevir (USAN/INN)
FORMULA     C40H52F4N6O9S
EXACT_MASS  868.3453
MOL_WEIGHT  868.9343
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
REMARK      Product (mixture): D10900<US>
EFFICACY    Antiviral
COMMENT     Treatment of hepatitis C viral infection
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
INTERACTION  
DBLINKS     CAS: 1535212-07-7
            PubChem: 340650303
            PDB-CCD: L9P
ATOM        60
            1   C1y C    21.1400  -25.6200
            2   C1y C    21.1400  -27.0200
            3   O7x O    22.3300  -27.7200
            4   C1x C    23.5900  -25.6200
            5   C1x C    22.3300  -24.9200
            6   C1x C    25.9700  -25.6200
            7   C1x C    24.7800  -24.9200
            8   O2x O    27.2300  -27.7200
            9   C8y C    28.4200  -27.0200
            10  C8y C    28.4200  -25.6200
            11  C1z C    27.2300  -24.9200
            12  N5x N    29.6100  -27.7200
            13  C8y C    30.8700  -27.0200
            14  C8y C    30.8700  -25.6200
            15  N5x N    29.6100  -24.9200
            16  C8x C    32.0600  -27.7200
            17  C8y C    33.2500  -27.0200
            18  C8x C    33.2500  -25.6200
            19  C8x C    32.0600  -24.9200
            20  X   F    27.9300  -23.7300
            21  X   F    26.5300  -23.7300
            22  C1x C    19.9500  -26.3200
            23  C7x C    22.3300  -29.1200
            24  O6a O    21.0700  -29.8200
            25  C1d C    22.2600  -31.9200
            26  C1y C    23.5200  -31.2200
            27  N1x N    23.5200  -29.8200
            28  C1a C    21.0700  -31.2200
            29  C1a C    22.2600  -33.3200
            30  C1a C    21.0700  -32.6200
            31  C5x C    24.7100  -31.9200
            32  O5x O    24.7100  -33.3200
            33  C1y C    27.2300  -29.4700
            34  C1x C    25.9000  -29.8900
            35  N1y N    25.9000  -31.2900
            36  C1y C    27.2300  -31.7100
            37  C1y C    28.0700  -30.5900
            38  O2a O    34.4400  -27.7200
            39  C1a C    35.6300  -27.0200
            40  C1b C    29.4700  -30.5900
            41  C1a C    30.1700  -29.4000
            42  C1z C    30.9400  -32.4800
            43  C5a C    32.1300  -31.7800
            44  N1b N    33.3200  -32.5500
            45  O5a O    32.1300  -30.3100
            46  C1x C    30.2400  -33.6700
            47  C1y C    31.5700  -33.6700
            48  S4a S    34.7200  -31.8500
            49  C1z C    35.8400  -32.6900
            50  O3c O    35.3500  -30.6600
            51  O3c O    33.9500  -30.6600
            52  C1x C    37.1700  -32.6900
            53  C1x C    36.6100  -31.4300
            54  C5a C    28.4200  -32.4800
            55  N1b N    29.7500  -31.9200
            56  O5a O    28.4200  -33.8800
            57  C1a C    35.8400  -34.0900
            58  C1c C    32.7600  -34.3700
            59  X   F    33.9500  -33.6700
            60  X   F    32.7600  -35.7700
BOND        66
            1     1   2 1
            2     2   3 1 #Down
            3     4   5 1
            4     1   5 1 #Up
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   11  20 1
            22   11  21 1
            23   22   2 1
            24    1  22 1
            25    3  23 1
            26   23  24 2
            27   26  25 1 #Down
            28   26  27 1
            29   23  27 1
            30   25  28 1
            31   25  29 1
            32   25  30 1
            33   26  31 1
            34   31  32 2
            35   33   8 1 #Down
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  33 1
            40   33  34 1
            41   31  35 1
            42   17  38 1
            43   38  39 1
            44   37  40 1 #Up
            45   40  41 1
            46   42  43 1 #Down
            47   43  44 1
            48   43  45 2
            49   42  46 1
            50   42  47 1
            51   46  47 1
            52   44  48 1
            53   48  49 1
            54   48  50 2
            55   48  51 2
            56   49  52 1
            57   49  53 1
            58   53  52 1
            59   54  55 1
            60   54  56 2
            61   42  55 1 #Up
            62   49  57 1
            63   36  54 1 #Up
            64   47  58 1 #Down
            65   58  59 1
            66   58  60 1
///
ENTRY       D10900            Mixture   Drug
NAME        Sofosbuvir, velpatasvir and voxilaprevir;
            Vosevi (TN)
COMPONENT   Sofosbuvir [DR:D10366], Velpatasvir [DR:D10806], Voxilaprevir [DR:D10899]
CLASS       Antiviral
             DG03198  Anti-HCV agent
REMARK      ATC code: J05AP56
            Product: D10900<US>
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
            HCV NS5A [KO:K22275]
            HCV NS5B [KO:K22472]
DBLINKS     PubChem: 340650304
///
ENTRY       D10901                      Drug
NAME        Enasidenib (USAN/INN)
FORMULA     C19H17F6N7O
EXACT_MASS  473.1399
MOL_WEIGHT  473.375
REMARK      ATC code: L01XX59
            Chemical structure group: DG02837
            Product (DG02837): D11044<US>
EFFICACY    Antineoplastic
TARGET      IDH2 [HSA:3418] [KO:K00031]
INTERACTION  
DBLINKS     CAS: 1446502-11-9
            PubChem: 340650305
            ChEBI: 145374
            PDB-CCD: 69Q
ATOM        33
            1   N5x N    12.7400  -18.2700
            2   C8y C    12.7400  -19.6700
            3   N5x N    13.9524  -20.3700
            4   C8y C    15.1649  -19.6700
            5   N5x N    15.1649  -18.2700
            6   C8y C    13.9524  -17.5700
            7   C8y C    13.9524  -16.1702
            8   C8x C    15.1480  -15.4797
            9   C8x C    15.1478  -14.0797
            10  C8x C    13.9353  -13.3799
            11  C8y C    12.7398  -14.0703
            12  N5x N    12.7399  -15.4703
            13  C1d C    11.5273  -13.3705
            14  X   F    10.3148  -12.6705
            15  X   F    10.8273  -14.5829
            16  X   F    12.2273  -12.1580
            17  N1b N    16.3960  -20.3810
            18  C8y C    17.6012  -19.6853
            19  C8x C    18.7835  -20.3681
            20  C8x C    19.9960  -19.6683
            21  N5x N    19.9962  -18.2683
            22  C8y C    18.8138  -17.5855
            23  C8x C    17.6013  -18.2853
            24  C1d C    18.8138  -16.1855
            25  X   F    18.8138  -14.7855
            26  X   F    17.4138  -16.1855
            27  X   F    20.2138  -16.1855
            28  N1b N    11.5276  -20.3700
            29  C1b C    10.3321  -19.6796
            30  C1d C     9.1447  -20.3651
            31  C1a C     7.9535  -19.6771
            32  O1a O     9.1445  -21.7698
            33  C1a C     7.9323  -21.0651
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1
            18    4  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   22  24 1
            27   24  25 1
            28   24  26 1
            29   24  27 1
            30    2  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
///
ENTRY       D10902                      Drug
NAME        Afasevikumab (USAN/INN)
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGRSLRL SCAASGFTFD DYAMHWVRQA PGKGLEWVSG INWSSGGIGY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TALYYCARDI GGFGEFYWNF GLWGRGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVR SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPPATFG GGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H150-H206, H226-L215, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'215, H'267-H'327, H'373-H'431, L23-L88, L135-L195, L'23-L'88, L'135-L'195)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Anti-IL-17A/IL-17F antibody
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      IL17A [HSA:3605] [KO:K05489]
            IL17F [HSA:112744] [KO:K05494]
DBLINKS     CAS: 1589503-30-9
            PubChem: 342581763
///
ENTRY       D10903                      Drug
NAME        Amcasertib (USAN/INN)
FORMULA     C31H33N5O2S
EXACT_MASS  539.2355
MOL_WEIGHT  539.691
EFFICACY    Antineoplastic, Cell death inducer
TARGET      NANOG [HSA:79923] [KO:K10164]
DBLINKS     CAS: 1129403-56-0
            PubChem: 340650306
ATOM        39
            1   C8x C    33.6700  -11.2000
            2   C8x C    32.4800  -11.9000
            3   C8y C    32.4800  -13.3000
            4   C8x C    33.6700  -14.0000
            5   C8y C    34.8600  -13.3000
            6   C8y C    34.8600  -11.9000
            7   C2y C    36.2600  -13.7200
            8   C5x C    37.0300  -12.6000
            9   N1x N    36.2600  -11.4800
            10  O5x O    38.4300  -12.6000
            11  C2b C    36.2600  -15.1200
            12  C8y C    37.4500  -15.8200
            13  C8y C    37.4500  -17.2200
            14  C8y C    38.7800  -17.6400
            15  C8y C    39.5500  -16.5200
            16  N4x N    38.7800  -15.4000
            17  C1a C    36.2600  -18.0600
            18  C1a C    41.0200  -16.5200
            19  C5a C    38.7800  -19.1100
            20  O5a O    37.5900  -19.8100
            21  N1b N    40.0400  -19.8100
            22  C1b C    41.2300  -19.1100
            23  C1b C    42.4200  -19.8100
            24  N1c N    43.6100  -19.1100
            25  C1b C    44.8000  -19.8100
            26  C1a C    45.9900  -19.1100
            27  C1b C    43.6100  -17.6400
            28  C1a C    44.8000  -17.0100
            29  C8y C    31.1500  -13.7200
            30  C8x C    25.2700  -11.6200
            31  C8x C    25.2700  -13.0200
            32  C8x C    26.4600  -13.7200
            33  C8y C    27.7200  -13.0200
            34  C8x C    27.7200  -11.6200
            35  C8x C    26.4600  -10.9200
            36  C8y C    28.9100  -13.7200
            37  S2x S    29.3300  -15.0500
            38  C8x C    30.7300  -15.0500
            39  N5x N    30.0300  -12.8800
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    8  10 2
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 1
            19   13  17 1
            20   15  18 1
            21   14  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   24  27 1
            30   27  28 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   30  35 1
            37   33  36 1
            38   37  38 1
            39   38  29 2
            40   39  36 2
            41   36  37 1
            42   39  29 1
            43   29   3 1
///
ENTRY       D10904                      Drug
NAME        Amiselimod hydrochloride (USAN)
FORMULA     C19H30F3NO3. HCl
EXACT_MASS  413.1945
MOL_WEIGHT  413.9026
REMARK      Chemical structure group: DG02399
EFFICACY    Immunosuppressant, Sphingosine-1-phosphate receptor antagonist
COMMENT     Treatment of multiple sclerosis (MS) and other inflammatory or autoimmune diseases including psoriasis (PS) and inflammatory bowel disease (IBD).
TARGET      S1PR [HSA:1901 9294 1903 8698 53637] [KO:K04288 K04292 K04290 K04293 K04295]
DBLINKS     CAS: 942398-84-7
            PubChem: 340650307
ATOM        27
            1   C8y C    19.1936  -16.5096
            2   C8y C    19.1936  -17.9201
            3   C8x C    20.4151  -18.6253
            4   C8x C    21.6367  -17.9201
            5   C8y C    21.6367  -16.5096
            6   C8x C    20.4151  -15.8043
            7   C1b C    22.8771  -15.7932
            8   C1b C    24.0914  -16.4942
            9   C1d C    25.2826  -15.8062
            10  C1b C    26.4856  -16.5007
            11  O1a O    27.6824  -15.8096
            12  N1a N    24.0610  -15.1010
            13  C1b C    26.5042  -15.1010
            14  O1a O    26.5042  -13.6904
            15  O2a O    17.9720  -18.6253
            16  C1b C    16.7675  -17.9297
            17  C1b C    15.5712  -18.6204
            18  C1b C    14.3710  -17.9272
            19  C1b C    13.1726  -18.6191
            20  C1b C    11.9735  -17.9266
            21  C1b C    10.7745  -18.6188
            22  C1a C     9.5757  -17.9264
            23  C1d C    17.9639  -15.7994
            24  X   F    16.7521  -15.0998
            25  X   F    18.6635  -14.5877
            26  X   F    17.2643  -17.0112
            27  X   Cl   26.3200  -19.1800
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13    9  13 1
            14   13  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    1  23 1
            24   23  24 1
            25   23  25 1
            26   23  26 1
///
ENTRY       D10905                      Drug
NAME        Amiselimod (USAN/INN)
FORMULA     C19H30F3NO3
EXACT_MASS  377.2178
MOL_WEIGHT  377.4416
REMARK      Chemical structure group: DG02399
EFFICACY    Immunosuppressant, Sphingosine-1-phosphate receptor antagonist
COMMENT     Treatment of multiple sclerosis (MS) and other inflammatory or autoimmune diseases including psoriasis (PS) and inflammatory bowel disease (IBD).
TARGET      S1PR [HSA:1901 9294 1903 8698 53637] [KO:K04288 K04292 K04290 K04293 K04295]
DBLINKS     CAS: 942399-20-4
            PubChem: 340650308
ATOM        26
            1   C8y C    19.2047  -16.5191
            2   C8y C    19.2047  -17.9305
            3   C8x C    20.4269  -18.6361
            4   C8x C    21.6492  -17.9305
            5   C8y C    21.6492  -16.5191
            6   C8x C    20.4269  -15.8134
            7   C1b C    22.8903  -15.8023
            8   C1b C    24.1053  -16.5037
            9   C1d C    25.2972  -15.8153
            10  C1b C    26.5009  -16.5102
            11  O1a O    27.6984  -15.8187
            12  N1a N    24.0749  -15.1097
            13  C1b C    26.5195  -15.1097
            14  O1a O    26.5195  -13.6983
            15  O2a O    17.9824  -18.6361
            16  C1b C    16.7772  -17.9401
            17  C1b C    15.5802  -18.6312
            18  C1b C    14.3793  -17.9376
            19  C1b C    13.1802  -18.6299
            20  C1b C    11.9804  -17.9370
            21  C1b C    10.7807  -18.6296
            22  C1a C     9.5812  -17.9368
            23  C1d C    17.9743  -15.8085
            24  X   F    16.7618  -15.1085
            25  X   F    18.6743  -14.5961
            26  X   F    17.2743  -17.0210
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    9  12 1
            13    9  13 1
            14   13  14 1
            15    2  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23    1  23 1
            24   23  24 1
            25   23  25 1
            26   23  26 1
///
ENTRY       D10906                      Drug
NAME        Atelocantel (USAN)
FORMULA     C13H17F2N3O2
EXACT_MASS  285.1289
MOL_WEIGHT  285.2898
EFFICACY    Anthelmintic
DBLINKS     CAS: 1370540-16-1
            PubChem: 340650309
ATOM        20
            1   C1a C     6.4400  -13.7900
            2   C1d C     7.6524  -13.0900
            3   C2b C     8.8649  -13.7900
            4   C2b C    10.0773  -13.0900
            5   C5a C    11.2897  -13.7900
            6   N1b N    12.5022  -13.0900
            7   C1b C    13.7146  -13.7900
            8   C1b C    14.9270  -13.0900
            9   N1b N    16.1395  -13.7900
            10  C8y C    17.3519  -13.0900
            11  X   F     7.6524  -11.6902
            12  O5a O    11.2897  -15.1899
            13  C8x C    18.5704  -13.7935
            14  C8y C    19.7828  -13.0935
            15  N5x N    19.7828  -11.6935
            16  C8x C    18.5643  -10.9900
            17  C8x C    17.3519  -11.6900
            18  O2a O    21.0139  -13.8046
            19  C1a C    22.2222  -13.1072
            20  X   F     6.4233  -12.3802
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 1
            11    5  12 2
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   10  17 1
            18   14  18 1
            19   18  19 1
            20    2  20 1
///
ENTRY       D10907                      Drug
NAME        Baliforsen (USAN)
FORMULA     C180H240N59O90P15S15
EXACT_MASS  5611.7892
MOL_WEIGHT  5615.7543
EFFICACY    RNA interference
COMMENT     Antisense oligonucleotide
            Treatment of myotonic dystrophy type I
TARGET      DMPK [HSA:1760] [KO:K08788] (mRNA)
DBLINKS     CAS: 1698048-23-5
            PubChem: 342581764
///
ENTRY       D10908                      Drug
NAME        Baltaleucel-T (USAN)
EFFICACY    Immunomodulator, Cell replacement
COMMENT     Treatment of lymphoma
DBLINKS     PubChem: 342581765
///
ENTRY       D10909                      Drug
NAME        Bictegravir (USAN/INN)
FORMULA     C21H18F3N3O5
EXACT_MASS  449.1199
MOL_WEIGHT  449.3799
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
REMARK      Chemical structure group: DG02404
            Product (mixture): D11039<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
COMMENT     Treatment of HIV-1 infection
TARGET      HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     CAS: 1611493-60-7
            PubChem: 342581766
            ChEBI: 172943
            PDB-CCD: KLQ
ATOM        32
            1   C8y C    17.0517  -11.1812
            2   N4y N    17.0517   -9.7778
            3   C8x C    18.2447   -9.0760
            4   C8y C    19.5078   -9.7778
            5   C8y C    19.5078  -11.1812
            6   C8y C    18.2447  -11.8829
            7   C5x C    15.8588  -11.8829
            8   N1y N    14.5957  -11.1812
            9   C1y C    14.5957   -9.7778
            10  C1x C    15.8588   -9.0760
            11  C1y C    13.4028  -11.8829
            12  C1x C    12.2099  -11.1812
            13  C1y C    12.2099   -9.7778
            14  O2x O    13.4028   -9.0760
            15  O5x O    15.8588  -13.2864
            16  O1a O    18.2447  -13.2864
            17  O5x O    20.7007  -11.8829
            18  C5a C    20.7007   -9.0760
            19  N1b N    21.8936   -9.7778
            20  O5a O    20.7007   -7.6726
            21  C1b C    23.0865   -9.0760
            22  C8y C    24.2794   -9.7778
            23  C8y C    25.4724   -9.0760
            24  C8x C    26.7355   -9.7778
            25  C8y C    26.7355  -11.1812
            26  C8x C    25.5425  -11.8829
            27  C8y C    24.2794  -11.1812
            28  X   F    23.0865  -11.8829
            29  X   F    27.9284  -11.8829
            30  C1x C    10.9975  -10.4778
            31  C1x C    12.1904  -12.5829
            32  X   F    25.4724   -7.6760
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    7  15 2
            18    6  16 1
            19    5  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   25  29 1
            33   13  30 1 #Up
            34   11  31 1 #Up
            35   30  31 1
            36   23  32 1
///
ENTRY       D10910                      Drug
NAME        Bictegravir sodium (JAN/USAN)
FORMULA     C21H17F3N3O5. Na
EXACT_MASS  471.1018
MOL_WEIGHT  471.3618
CLASS       Antiviral
             DG03107  Anti-HIV agent
              DG03135  HIV integrase inhibitor
REMARK      Chemical structure group: DG02404
            Product (mixture): D11039<JP/US>
EFFICACY    Antiviral, HIV integrase inhibitor
COMMENT     Treatment of HIV-1 infection
TARGET      HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     CAS: 1807988-02-8
            PubChem: 342581767
            ChEBI: 172961
ATOM        33
            1   C8y C    16.3094  -16.8498
            2   N4y N    16.3094  -15.4730
            3   C8x C    17.4798  -14.7844
            4   C8y C    18.7190  -15.4730
            5   C8y C    18.7190  -16.8498
            6   C8y C    17.4798  -17.5383
            7   C5x C    15.1390  -17.5383
            8   N1y N    13.8998  -16.8498
            9   C1y C    13.8998  -15.4730
            10  C1x C    15.1390  -14.7844
            11  C1y C    12.7294  -17.5383
            12  C1x C    11.5591  -16.8498
            13  C1y C    11.5591  -15.4730
            14  O2x O    12.7294  -14.7844
            15  O5x O    15.1390  -18.9152
            16  O1a O    17.4798  -18.9152 #-
            17  O5x O    19.8894  -17.5383
            18  C5a C    19.8894  -14.7844
            19  N1b N    21.0597  -15.4730
            20  O5a O    19.8894  -13.4076
            21  C1b C    22.2301  -14.7844
            22  C8y C    23.4004  -15.4730
            23  C8y C    24.5709  -14.7844
            24  C8x C    25.8101  -15.4730
            25  C8y C    25.8101  -16.8498
            26  C8x C    24.6397  -17.5383
            27  C8y C    23.4004  -16.8498
            28  X   F    22.2301  -17.5383
            29  X   F    26.9804  -17.5383
            30  C1x C    10.3696  -16.1597
            31  C1x C    11.5400  -18.2250
            32  X   F    24.5709  -13.4109
            33  Z   Na   18.9700  -19.8100 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    7  15 2
            18    6  16 1
            19    5  17 2
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   27  28 1
            32   25  29 1
            33   13  30 1 #Up
            34   11  31 1 #Up
            35   30  31 1
            36   23  32 1
///
ENTRY       D10911                      Drug
NAME        Birabresib (USAN/INN)
FORMULA     C25H22ClN5O2S
EXACT_MASS  491.1183
MOL_WEIGHT  491.9925
EFFICACY    Antineoplastic
TARGET      BRD2 [HSA:6046] [KO:K08871]
            BRD3 [HSA:8019] [KO:K11721]
            BRD4 [HSA:23476] [KO:K11722]
DBLINKS     CAS: 202590-98-5
            PubChem: 342581768
            ChEBI: 191051
            PDB-CCD: 6JE
ATOM        34
            1   C2y C    30.8089   -8.9656
            2   C8y C    29.9538   -7.8257
            3   C8y C    30.3101   -6.4719
            4   N4y N    31.5926   -5.8306
            5   N2x N    32.2339   -8.9656
            6   C8y C    32.8039   -6.4719
            7   C1y C    33.0888   -7.8969
            8   C8y C    30.1055  -10.1839
            9   C8x C    30.8089  -11.4021
            10  C8x C    28.6988  -10.1839
            11  C8x C    27.9955  -11.4021
            12  C8y C    28.6988  -12.6203
            13  C8x C    30.1055  -12.6203
            14  N5x N    33.7881   -5.5181
            15  N5x N    33.1850   -4.2874
            16  C8y C    31.8281   -4.4805
            17  S2x S    29.1327   -5.7148
            18  C8y C    28.0487   -6.6006
            19  C8y C    28.5563   -7.8349
            20  C1a C    30.8543   -3.4757
            21  C1a C    26.7069   -6.2608
            22  C1a C    27.7795   -9.0023
            23  X   Cl   28.0079  -13.8169
            24  C1b C    34.4721   -8.2334
            25  C5a C    35.6524   -7.5600
            26  N1b N    36.8649   -8.2600
            27  C8y C    38.0773   -7.5600
            28  C8x C    39.2918   -8.2612
            29  C8x C    40.5042   -7.5612
            30  C8y C    40.5042   -6.1612
            31  C8x C    39.2897   -5.4600
            32  C8x C    38.0773   -6.1600
            33  O5a O    35.6560   -6.1602
            34  O1a O    41.7363   -5.4496
BOND        38
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18    4  16 1
            19    3  17 1
            20   17  18 1
            21   18  19 2
            22    2  19 1
            23   16  20 1
            24   18  21 1
            25   19  22 1
            26   12  23 1
            27    7  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   25  33 2
            38   30  34 1
///
ENTRY       D10912                      Drug
NAME        Brazikumab (USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV IWYDGSNEYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDR GYTSSWYPDA FDIWGQGTMV
            TVSSASTKGP SVFPLAPCSR STSESTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSNF GTQTYTCNVD HKPSNTKVDK TVERKCCVEC PPCPAPPVAG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STFRVVSVLT VVHQDWLNGK EYKCKVSNKG LPAPIEKTIS KTKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPM LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            QSVLTQPPSV SGAPGQRVTI SCTGSSSNTG AGYDVHWYQQ VPGTAPKLLI YGSGNRPSGV
            PDRFSGSKSG TSASLAITGL QAEDEADYYC QSYDSSLSGW VFGGGTRLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H138-L216, H151-H207, H226-H'226, H227-H'227, H230-H'230, H233-H'233, H264-H324, H370-H428, H'22-H'96, H'151-H'207, H'370-H'428, L22-L90, L139-L198, L'22-L'90, L'139-L'198)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Anti-IL-23 antibody
COMMENT     Monoclonal antibody
            Treatment of Crohn's disease
TARGET      IL23A [HSA:51561] [KO:K05426]
DBLINKS     CAS: 1610353-18-8
            PubChem: 342581769
///
ENTRY       D10913                      Drug
NAME        Burosumab (USAN/INN);
            Burosumab (genetical recombination) (JAN);
            Burosumab-twza;
            Crysvita (TN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NHYMHWVRQA PGQGLEWMGI INPISGSTSN
            AQKFQGRVTM TRDTSTSTVY MELSSLRSED TAVYYCARDI VDAFDFWGQG TMVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSRDELTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRASQGIS SALVWYQQKP GKAPKLLIYD ASSLESGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ FNDYFTFGPG TKVDIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L213, H220-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'213, H'261-H'321, H'367-H'425, L23-L88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
REMARK      Therapeutic category: 3999
            ATC code: M05BX05
            Product: D10913<JP/US>
EFFICACY    Antifibroblast growth factor antibody
  DISEASE   X-linked hypophosphatemia [DS:H02143]
COMMENT     Monoclonal antibody
            Treatment of X-linked hypophosphatemia, tumor-induced osteomalacia
TARGET      FGF23 [HSA:8074] [KO:K22428]
INTERACTION  
DBLINKS     CAS: 1610833-03-8
            PubChem: 342581770
///
ENTRY       D10914                      Drug
NAME        Calcium succinate (USP);
            Calcium succinate monohydrate
FORMULA     C4H4O4. Ca. H2O
EXACT_MASS  173.9841
MOL_WEIGHT  174.1654
EFFICACY    Pharmaceutic aid (acidulant, bitter)
DBLINKS     CAS: 159389-75-0
            PubChem: 342581771
ATOM        10
            1   O6a O    15.4705  -16.5204 #-
            2   C6a C    16.8229  -15.8204
            3   C1b C    18.0355  -16.5204
            4   C1b C    19.2479  -15.8204
            5   C6a C    20.4603  -16.5204
            6   O6a O    21.6729  -15.8204 #-
            7   O6a O    16.8229  -14.4205
            8   O6a O    20.4603  -17.9203
            9   Z   Ca   24.3600  -15.4000 #2+
            10  O0  O    25.3400  -17.5000
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
///
ENTRY       D10915                      Drug
NAME        Cannabidiol (USAN/INN);
            Epidiolex (TN)
FORMULA     C21H30O2
EXACT_MASS  314.2246
MOL_WEIGHT  314.4617
SOURCE      Cannabis sativa [TAX:3483]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03185  UGT1A7 substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      Same as: C07578
            ATC code: N03AX24
            Product: D10915<US>
EFFICACY    Anticonvulsant, Antiepileptic, Cannabinoid receptor agonist
  DISEASE   Lennox-Gastaut syndrome [DS:H01813]
            Dravet syndrome [DS:H01818]
            Tuberous sclerosis complex [DS:H00915]
COMMENT     Treatment of seizures
TARGET      CNR [HSA:1268 1269] [KO:K04277 K04278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], UGT1A7 [HSA:54577], UGT1A9 [HSA:54600], UGT2B7 [HSA:7364]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 13956-29-1
            PubChem: 342581772
            PDB-CCD: P0T
ATOM        23
            1   C1y C    15.0589  -16.1834
            2   C8y C    16.2736  -16.8785
            3   C1y C    13.8499  -16.8843
            4   C2x C    15.0589  -14.7819
            5   C8y C    16.2736  -18.2804
            6   C8y C    17.4885  -16.1777
            7   C1x C    12.6351  -16.1834
            8   C2c C    13.7855  -18.2861
            9   C2y C    13.8499  -14.0750
            10  C8x C    17.4943  -18.9870
            11  O1a O    16.2679  -19.6762
            12  C8x C    18.7093  -16.8726
            13  O1a O    17.4885  -14.7702
            14  C1x C    12.6351  -14.7819
            15  C1a C    14.9244  -18.9929
            16  C2a C    12.5649  -18.9986
            17  C1a C    13.8556  -12.6733
            18  C8y C    18.7093  -18.2804
            19  C1b C    19.9241  -18.9753
            20  C1b C    21.1390  -18.2686
            21  C1b C    22.3478  -18.9636
            22  C1b C    23.5568  -18.2627
            23  C1a C    24.7718  -18.9578
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    9  14 1
            24   12  18 1
///
ENTRY       D10916                      Drug
NAME        Cavosonstat (USAN)
FORMULA     C16H10ClNO3
EXACT_MASS  299.0349
MOL_WEIGHT  299.7085
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
DBLINKS     CAS: 1371587-51-7
            PubChem: 342581773
ATOM        21
            1   C8x C    11.9000  -15.4700
            2   C8y C    11.9000  -16.8700
            3   C8x C    13.1124  -17.5700
            4   C8y C    14.3249  -16.8700
            5   C8y C    14.3249  -15.4700
            6   C8x C    13.1124  -14.7700
            7   C8x C    15.5373  -17.5700
            8   C8x C    16.7497  -16.8700
            9   C8y C    16.7497  -15.4700
            10  N5x N    15.5373  -14.7700
            11  C8y C    17.9473  -14.7785
            12  C8y C    19.1356  -15.4645
            13  C8x C    20.3480  -14.7645
            14  C8y C    20.3480  -13.3645
            15  C8x C    19.1597  -12.6785
            16  C8x C    17.9473  -13.3785
            17  X   Cl   19.1357  -16.8698
            18  O1a O    10.6876  -17.5700
            19  C6a C    21.5744  -12.6563
            20  O6a O    22.7819  -13.3533
            21  O6a O    21.5741  -11.2701
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20    2  18 1
            21   14  19 1
            22   19  20 1
            23   19  21 2
///
ENTRY       D10917                      Drug
NAME        Cergutuzumab amunaleukin (USAN/INN)
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT EFGMNWVRQA PGQGLEWMGW INTKTGEATY
            VEEFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARWD FAYYVEAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPEAAG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALGAPIEKTI SKAKGQPREP QVYTLPPCRD
            ELTKNQVSLW CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG GGGGSGGGGS GGGGSAPASS STKKTQLQLE
            HLLLDLQMIL NGINNYKNPK LTRMLTAKFA MPKKATELKH LQCLEEELKP LEEVLNGAQS
            KNFHLRPRDL ISNINVIVLE LKGSETTFMC EYADETATIV EFLNRWITFA QSIISTLT
            (B chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT EFGMNWVRQA PGQGLEWMGW INTKTGEATY
            VEEFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARWD FAYYVEAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPEAAG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALGAPIEKTI SKAKGQPREP QVCTLPPSRD
            ELTKNQVSLS CAVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL VSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKASAAVG TYVAWYQQKP GKAPKLLIYS ASYRKRGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCHQ YYTYPLFTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCKASAAVG TYVAWYQQKP GKAPKLLIYS ASYRKRGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCHQ YYTYPLFTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: A22-A96, A148-A204, A224-C215, A230-B230, A233-B233, A265-A325, A371-A429, B22-B96, B148-B204, B224-D215, B265-B325, B371-B429, C23-C88, C135-C195, D23-D88, D135-D195)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CEA antibody
COMMENT     Monoclonal antibody
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
DBLINKS     CAS: 1509916-03-3
            PubChem: 342581774
///
ENTRY       D10918                      Drug
NAME        Citarinostat (USAN)
FORMULA     C24H26ClN5O3
EXACT_MASS  467.1724
MOL_WEIGHT  467.9479
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
COMMENT     Treatment of hematological malignancies
TARGET      HDAC6 [HSA:10013] [KO:K11407]
DBLINKS     CAS: 1316215-12-9
            PubChem: 342581775
ATOM        33
            1   C8y C    10.0100  -13.7200
            2   N5x N    10.0100  -15.1200
            3   C8x C    11.2224  -15.8200
            4   C8y C    12.4349  -15.1200
            5   C8x C    12.4349  -13.7200
            6   N5x N    11.2224  -13.0200
            7   N1c N     8.7976  -13.0200
            8   C8y C     7.6021  -13.7104
            9   C8x C     6.4147  -13.0249
            10  C8x C     5.2023  -13.7250
            11  C8x C     5.2024  -15.1250
            12  C8x C     6.3897  -15.8104
            13  C8y C     7.6021  -15.1104
            14  C8y C     8.7975  -11.6202
            15  C8x C    10.0267  -10.9102
            16  C8x C    10.0265   -9.5102
            17  C8x C     8.8140   -8.8104
            18  C8x C     7.5848   -9.5204
            19  C8x C     7.5850  -10.9204
            20  X   Cl    8.8396  -15.8249
            21  C5a C    13.6724  -15.8200
            22  N1b N    14.8849  -15.1200
            23  C1b C    16.0973  -15.8200
            24  C1b C    17.3097  -15.1200
            25  C1b C    18.5222  -15.8200
            26  C1b C    19.7346  -15.1200
            27  C1b C    20.9470  -15.8200
            28  C1b C    22.1595  -15.1200
            29  O5a O    13.6786  -17.2197
            30  C5a C    23.3946  -15.8334
            31  N1b N    24.6019  -15.1366
            32  O5a O    23.3942  -17.2199
            33  O1b O    25.7831  -15.8189
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   13  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  29 2
            32   28  30 1
            33   30  31 1
            34   30  32 2
            35   31  33 1
///
ENTRY       D10919                      Drug
NAME        Cosfroviximab (USAN)
SEQUENCE    (Heavy chain)
            DVKLLESGGG LVQPGGSLKL SCAASGFSLS TSGVGVGWFR QPSGKGLEWL ALIWWDDDKY
            YNPSLKSQLS ISKDFSRNQV FLKISNVDIA DTATYYCARR DPFGYDNAMG YWGQGTSVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIVMTQSPLS LSTSVGDRVS LTCKASQNVG TAVAWYQQKP GQSPKLLIYS ASNRYTGVPD
            RFTGSGSGTD FTLTISNMQS EDLADYFCQQ YSSYPLTFGA GTKLELRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H97, H149-H205, H225-L213, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'97, H'149-H'205, H'225-L'213, H'266-H'326, H'372-H'430, L23-L88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of Ebola virus
TARGET      Ebolavirus envelope glycoprotein [KO:K24534]
DBLINKS     CAS: 1792982-57-0
            PubChem: 342581776
///
ENTRY       D10920                      Drug
NAME        Dapansutrile (USAN/INN)
FORMULA     C4H7NO2S
EXACT_MASS  133.0197
MOL_WEIGHT  133.1689
EFFICACY    Analgesic, Anti-inflammatory
DBLINKS     CAS: 54863-37-5
            PubChem: 342581777
ATOM        8
            1   C1a C    11.4100  -10.0800
            2   S4a S    12.6224   -9.3800
            3   C1b C    13.8349  -10.0800
            4   C1b C    15.0473   -9.3800
            5   C3b C    16.2597  -10.0800
            6   N3a N    17.4722  -10.7800
            7   O3c O    13.6124   -8.2501
            8   O3c O    11.6325   -8.2501
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 3
            6     2   7 2
            7     2   8 2
///
ENTRY       D10921                      Drug
NAME        Daxibotulinumtoxin A (USAN);
            Daxibotulinumtoxin A-lanm;
            Daxxify (TN)
FORMULA     C6708H10359N1729O1995S32
EXACT_MASS  148080.3354
MOL_WEIGHT  148171.4934
EFFICACY    Antimigraine, Skeletal muscle relaxant
COMMENT     Treatment of galbellar lines, cervical dystonia, lateral canthal lines, migraine headaches and hyperhidrosis
TARGET      SNAP25 [HSA:6616] [KO:K18211]
DBLINKS     CAS: 93384-43-1
            PubChem: 342581778
///
ENTRY       D10922                      Drug
NAME        Dexisometheptene (USAN/INN)
FORMULA     C9H19N
EXACT_MASS  141.1518
MOL_WEIGHT  141.2539
REMARK      Chemical structure group: DG02443
EFFICACY    Antimigraine, Vasoconstrictor
COMMENT     Treatment of episodic tension-type headache; migraine
DBLINKS     CAS: 1620401-56-0
            PubChem: 342581779
ATOM        10
            1   C1a C     6.4400  -12.8100
            2   C2c C     7.6524  -12.1100
            3   C2b C     8.8649  -12.8100
            4   C1b C    10.0773  -12.1100
            5   C1b C    11.2897  -12.8100
            6   C1c C    12.5022  -12.1100
            7   N1b N    13.7146  -12.8100
            8   C1a C    14.9270  -12.1100
            9   C1a C     7.6524  -10.7102
            10  C1a C    12.5022  -10.7103
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 1
            9     6  10 1 #Up
///
ENTRY       D10923                      Drug
NAME        Dexisometheptene mucate (USAN)
FORMULA     (C9H19N)2. C6H10O8
EXACT_MASS  492.3411
MOL_WEIGHT  492.6465
REMARK      Chemical structure group: DG02443
EFFICACY    Antimigraine, Vasoconstrictor
COMMENT     Treatment of episodic tension-type headache; migraine
DBLINKS     CAS: 1631134-71-8
            PubChem: 342581780
ATOM        34
            1   C1a C    14.6303   -8.6807
            2   C2c C    15.8428   -7.9807
            3   C2b C    17.0553   -8.6807
            4   C1b C    18.2678   -7.9807
            5   C1b C    19.4802   -8.6807
            6   C1c C    20.6928   -7.9807
            7   N1b N    21.9053   -8.6807
            8   C1a C    23.1177   -7.9807
            9   C1a C    15.8428   -6.5808
            10  C1a C    20.6928   -6.5809
            11  C6a C    29.6100   -7.8400
            12  C1c C    30.8224   -8.5400
            13  O6a O    28.3976   -8.5400
            14  C1c C    32.0179   -7.8496
            15  C1c C    33.2053   -8.5351
            16  C1c C    34.3965   -7.8471
            17  C6a C    35.5860   -8.5338
            18  O6a O    36.7761   -7.8465
            19  O6a O    29.6100   -6.4400
            20  O6a O    35.5862   -9.9398
            21  O1a O    34.3965   -6.4403
            22  O1a O    33.2055   -9.9398
            23  O1a O    32.0180   -6.4403
            24  O1a O    30.8225   -9.9398
            25  C1a C    14.6303   -8.6807
            26  C2c C    15.8428   -7.9807
            27  C2b C    17.0553   -8.6807
            28  C1b C    18.2678   -7.9807
            29  C1b C    19.4802   -8.6807
            30  C1c C    20.6928   -7.9807
            31  N1b N    21.9053   -8.6807
            32  C1a C    23.1177   -7.9807
            33  C1a C    20.6928   -6.5809
            34  C1a C    15.8428   -6.5808
BOND        31
            1    11  12 1
            2    11  13 1
            3    12  14 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  18 1
            8    11  19 2
            9    17  20 2
            10   16  21 1 #Down
            11   15  22 1 #Down
            12   14  23 1 #Up
            13   12  24 1 #Up
            14    1   2 1
            15    2   3 2
            16    3   4 1
            17    4   5 1
            18    5   6 1
            19    6   7 1
            20    7   8 1
            21    2   9 1
            22    6  10 1 #Up
            23   25  26 1
            24   26  27 2
            25   27  28 1
            26   28  29 1
            27   29  30 1
            28   30  31 1
            29   31  32 1
            30   26  34 1
            31   30  33 1 #Up
BRACKET     1    12.7400  -10.7100   12.7400   -4.9700
            1    24.9900   -4.9700   24.9900  -10.7100
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8  10   9
  REPEAT    1   25  26  27  28  29  30  31  32  33  34
///
ENTRY       D10924                      Drug
NAME        Dezapelisib (USAN)
FORMULA     C20H16FN7OS
EXACT_MASS  421.1121
MOL_WEIGHT  421.4507
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
COMMENT     Treatment of hematologic malignancies
TARGET      PIK3CD [HSA:5293] [KO:K00922]
DBLINKS     CAS: 1262440-25-4
            PubChem: 342581781
ATOM        30
            1   N5x N    18.8129  -19.6460
            2   C8x C    18.8129  -21.0442
            3   N5x N    20.0237  -21.7432
            4   C8y C    21.2346  -21.0442
            5   C8y C    21.2346  -19.6460
            6   C8y C    20.0237  -18.9470
            7   N5x N    22.5643  -21.4762
            8   C8x C    23.3861  -20.3451
            9   N4x N    22.5643  -19.2140
            10  N1b N    20.0237  -17.5490
            11  C1c C    18.7961  -16.8401
            12  C1a C    17.5938  -17.5342
            13  C8y C    18.7963  -15.4517
            14  N5x N    20.0197  -14.7456
            15  C8y C    20.0198  -13.3474
            16  N4y N    18.8090  -12.6483
            17  C8y C    17.5858  -13.3544
            18  C8y C    17.5856  -14.7526
            19  C8y C    16.3517  -15.4651
            20  C8x C    15.1459  -14.7691
            21  C8x C    13.9351  -15.4683
            22  C8x C    13.9352  -16.8664
            23  C8y C    15.1410  -17.5624
            24  C8x C    16.3518  -16.8632
            25  O5x O    16.3519  -12.6416
            26  X   F    15.1412  -18.9698
            27  S2x S    21.0588  -12.4119
            28  C8x C    20.4902  -11.1346
            29  C8y C    19.0997  -11.2807
            30  C1a C    18.1623  -10.2395
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1 #Up
            14   11  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   17  25 2
            29   23  26 1
            30   15  27 1
            31   27  28 1
            32   28  29 2
            33   16  29 1
            34   29  30 1
///
ENTRY       D10925                      Drug
NAME        Elamipretide (USAN/INN)
FORMULA     C32H49N9O5
EXACT_MASS  639.3857
MOL_WEIGHT  639.7888
REMARK      Chemical structure group: DG03046
EFFICACY    Mitochondrial protective
COMMENT     Oligopeptide
            Mitochondrial protective agent to improve cell viability
DBLINKS     CAS: 736992-21-5
            PubChem: 342581782
ATOM        46
            1   N1a N    12.7597  -13.8600
            2   C1c C    13.9722  -13.1600
            3   C5a C    15.1846  -13.8600
            4   N1b N    16.3970  -13.1600
            5   C1c C    17.6095  -13.8600
            6   C5a C    18.8219  -13.1600
            7   N1b N    20.0344  -13.8600
            8   C1c C    21.2468  -13.1600
            9   C5a C    22.4592  -13.8600
            10  N1b N    23.6717  -13.1600
            11  C1c C    24.8841  -13.8600
            12  C5a C    26.0965  -13.1600
            13  N1a N    27.3090  -13.8600
            14  O5a O    26.0965  -11.7601
            15  C1b C    24.8841  -15.2596
            16  C8y C    26.0709  -15.9450
            17  C8x C    26.0711  -17.3597
            18  C8x C    27.2836  -18.0595
            19  C8x C    28.4959  -17.3594
            20  C8x C    28.4958  -15.9448
            21  C8x C    27.2833  -15.2449
            22  O5a O    22.4592  -15.2600
            23  C1b C    21.2468  -11.7604
            24  O5a O    18.8219  -11.7600
            25  C1b C    22.4870  -11.0507
            26  C1b C    22.4763   -9.6508
            27  C1b C    23.6833   -8.9415
            28  N1a N    23.6726   -7.5415
            29  C1b C    17.6095  -16.6597
            30  C8y C    18.8447  -17.3732
            31  C8y C    18.8443  -18.7599
            32  C8x C    20.0566  -19.4603
            33  C8y C    21.2692  -18.7606
            34  C8x C    21.2696  -17.3739
            35  C8y C    20.0574  -16.6735
            36  O1a O    22.4892  -19.4656
            37  C1a C    17.6209  -19.4658
            38  C1a C    20.0575  -15.2604
            39  O5a O    15.1846  -15.2600
            40  C1b C    13.9722  -11.7603
            41  C1b C    15.2093  -11.0546
            42  C1b C    15.2031   -9.6546
            43  N1b N    16.4124   -8.9492
            44  C2c C    16.4061   -7.5492
            45  N1a N    17.6155   -6.8439
            46  N2a N    15.1758   -6.8459
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   16  21 1
            22    9  22 2
            23    8  23 1 #Up
            24    6  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29    5  29 1 #Down
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   30  35 1
            37   33  36 1
            38   31  37 1
            39   35  38 1
            40    3  39 2
            41    2  40 1 #Down
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   44  46 2
///
ENTRY       D10926                      Drug
NAME        Entrectinib (JAN/USAN/INN);
            Rozlytrek (TN)
FORMULA     C31H34F2N6O2
EXACT_MASS  560.2711
MOL_WEIGHT  560.6375
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01EX14
            Product: D10926<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (ROS1-positive) [DS:H00014]
            Solid tumors (NTRK gene fusion-positive) [DS:H02421]
COMMENT     Treatment of cancer
TARGET      NTRK1* (TRKA) [HSA_VAR:4914v1] [HSA:4914] [KO:K03176]
            ROS1* [HSA_VAR:6098v1] [HSA:6098] [KO:K05088]
            NTRK2 (TRKB) [HSA:4915] [KO:K04360]
            NTRK3 (TRKC) [HSA:4916] [KO:K05101]
            ALK (CD246) [HSA:238] [KO:K05119]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     CAS: 1108743-60-7
            PubChem: 342581783
            PDB-CCD: YMX
ATOM        41
            1   C8x C    10.5000  -14.9800
            2   C8y C    10.5000  -16.3800
            3   C8x C    11.7124  -17.0800
            4   C8y C    12.9249  -16.3800
            5   C8y C    12.9249  -14.9800
            6   C8x C    11.7124  -14.2800
            7   C8y C    14.2564  -16.8126
            8   N5x N    15.0793  -15.6800
            9   N4x N    14.2564  -14.5474
            10  C1b C     9.2876  -17.0800
            11  C8y C     8.0921  -16.3896
            12  C8x C     8.0920  -14.9803
            13  C8y C     6.8796  -14.2803
            14  C8x C     5.6672  -14.9803
            15  C8y C     5.6672  -16.3897
            16  C8x C     6.8796  -17.0896
            17  X   F     6.8796  -12.8801
            18  X   F     4.4611  -17.0860
            19  N1b N    14.6875  -18.1394
            20  C5a C    16.0669  -18.4326
            21  C8y C    17.0295  -17.3631
            22  O5a O    16.4963  -19.7527
            23  C8y C    18.3797  -17.6498
            24  C8x C    19.3163  -16.6092
            25  C8y C    18.8834  -15.2778
            26  C8x C    17.5332  -14.9911
            27  C8x C    16.5966  -16.0317
            28  N1y N    19.8363  -14.2192
            29  C1x C    21.1787  -14.5042
            30  C1x C    22.1153  -13.4635
            31  N1y N    21.6823  -12.1322
            32  C1x C    20.3399  -11.8472
            33  C1x C    19.4033  -12.8878
            34  C1a C    22.6378  -11.0705
            35  N1b N    18.8124  -18.9809
            36  C1y C    20.1964  -19.2750
            37  C1x C    20.6252  -20.5931
            38  C1x C    21.9947  -20.8836
            39  O2x O    22.9311  -19.8429
            40  C1x C    22.5023  -18.5248
            41  C1x C    21.1328  -18.2342
BOND        46
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   13  17 1
            20   15  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   21  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   23  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   36  41 1
///
ENTRY       D10927                      Drug
NAME        Erdafitinib (JAN/USAN/INN);
            Balversa (TN)
FORMULA     C25H30N6O2
EXACT_MASS  446.243
MOL_WEIGHT  446.5447
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03208  FGFR inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02863  SLC22A2 inhibitor
REMARK      ATC code: L01EN01
            Product: D10927<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Urothelial carcinoma (FGFR3 or FGFR2 genetic alterations) [DS:H00022]
COMMENT     Treatment of cancer
TARGET      FGFR3* (CD333) [HSA_VAR:2261v2] [HSA:2261] [KO:K05094]
            FGFR2* (CD332) [HSA_VAR:2263v2] [HSA:2263] [KO:K05093]
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243], SLC22A2 [HSA:6582]
DBLINKS     CAS: 1346242-81-6
            PubChem: 342581784
            PDB-CCD: 5SF
ATOM        33
            1   C8y C     9.7300  -15.3300
            2   C8y C     9.7300  -16.7300
            3   C8x C    10.9200  -17.4300
            4   C8x C    12.1800  -16.7300
            5   C8y C    12.1800  -15.3300
            6   C8x C    10.9200  -14.6300
            7   N5x N     8.5400  -14.6300
            8   C8y C     7.2800  -15.3300
            9   C8x C     7.2800  -16.7300
            10  N5x N     8.5400  -17.4300
            11  C8y C     6.0900  -14.6300
            12  C8x C     5.9500  -13.2300
            13  N5x N     4.5500  -12.9500
            14  N4y N     3.8500  -14.1400
            15  C8x C     4.8300  -15.1900
            16  C1a C     2.4500  -14.2800
            17  N1c N    13.3700  -14.6300
            18  C1b C    14.6300  -15.3300
            19  C1b C    15.8200  -14.6300
            20  N1b N    17.0100  -15.3300
            21  C1c C    18.2700  -14.6300
            22  C1a C    19.4600  -15.3300
            23  C8y C    13.3700  -13.2300
            24  C8y C    12.1800  -11.1300
            25  C8x C    12.1800  -12.5300
            26  C8x C    14.6300  -12.5300
            27  C8y C    14.6300  -11.1300
            28  C8x C    13.3700  -10.4300
            29  O2a O    10.9647  -10.4349
            30  O2a O    15.8366  -10.4200
            31  C1a C    17.0463  -11.1053
            32  C1a C     9.7763  -11.1277
            33  C1a C    18.2872  -13.2301
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   11  15 2
            18   14  16 1
            19    5  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  23 1
            26   24  25 2
            27   25  23 1
            28   26  27 1
            29   27  28 2
            30   24  28 1
            31   26  23 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   29  32 1
            36   21  33 1
///
ENTRY       D10928                      Drug
NAME        Erenumab (USAN/INN);
            Erenumab (genetical recombination) (JAN);
            Erenumab-aooe;
            Aimovig (TN)
SEQUENCE    ￼(Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SFGMHWVRQA PGKGLEWVAV ISFDGSIKYS
            VDSVKGRFTI SRDNSKNTLF LQMNSLRAED TAVYYCARDR LNYYDSSGYY HYKYYGMAVW
            GQGTTVTVSS ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV
            HTFPAVLQSS GLYSLSSVVT VPSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP
            APPVAGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVQFNWYVDG VEVHNAKTKP
            REEQFNSTFR VVSVLTVVHQ DWLNGKEYKC KVSNKGLPAP IEKTISKTKG QPREPQVYTL
            PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPMLDSD GSFFLYSKLT
            VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            QSVLTQPPSV SAAPGQKVTI SCSGSSSNIG NNYVSWYQQL PGTAPKLLIY DNNKRPSGIP
            DRFSGSKSGT STTLGITGLQ TGDEADYYCG TWDSRLSAVV FGGGTKLTVL GQPKANPTVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADGSPVK AGVETTKPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H144-L215, H157-H213, H232-H'232, H233-H'233, H236-H'236, H239-H'239, H270-H330, H376-H434, H'22-H'96, H'144-L'215, H'157-H'213, H'270-H'330, H'376-H'434, L22-L89, L138-L197, L'22-L'89, L'138-L'197)
  TYPE      Peptide
REMARK      Therapeutic category: 1190
            ATC code: N02CD01
            Product: D10928<JP/US>
EFFICACY    Antimigraine, Anti-calcitonin receptor-like receptor antibody
COMMENT     Monoclonal antibody
            Prevention of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
DBLINKS     CAS: 1582205-90-0
            PubChem: 342581785
///
ENTRY       D10929                      Drug
NAME        Ethylparaben sodium (NF)
FORMULA     C9H9O3. Na
EXACT_MASS  188.0449
MOL_WEIGHT  188.1557
EFFICACY    Pharmaceutic aid (antifungal preservative)
DBLINKS     CAS: 35285-68-8
            PubChem: 342581786
ATOM        13
            1   C8x C    18.6395  -15.8561
            2   C8x C    18.6395  -17.2597
            3   C8y C    19.8551  -17.9616
            4   C8x C    21.0708  -17.2597
            5   C8x C    21.0708  -15.8561
            6   C8y C    19.8551  -15.1542
            7   C7a C    19.8551  -13.7507
            8   O1a O    19.8551  -19.3651 #-
            9   O7a O    18.6227  -13.0390
            10  O6a O    21.0538  -13.0585
            11  C1b C    17.4155  -13.7359
            12  C1a C    16.2295  -13.0510
            13  Z   Na   16.8700  -19.3900 #+
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
///
ENTRY       D10930                      Drug
NAME        Etrasimod (USAN)
FORMULA     C26H26F3NO3
EXACT_MASS  457.1865
MOL_WEIGHT  457.4848
REMARK      Chemical structure group: DG02444
EFFICACY    Anti-inflammatory disease, Sphingosine-1-phosphate receptor agonist
COMMENT     Treatment of autoimmune and inflammatory disease
TARGET      S1PR [HSA:1901 9294 1903 8698 53637] [KO:K04288 K04292 K04290 K04293 K04295]
DBLINKS     CAS: 1206123-37-6
            PubChem: 342581787
ATOM        33
            1   C8y C    14.7000  -16.8700
            2   C8y C    14.7000  -18.2700
            3   N4x N    16.0315  -18.7026
            4   C8y C    16.8544  -17.5700
            5   C8y C    16.0315  -16.4374
            6   C8x C    13.4876  -16.1700
            7   C8y C    12.2751  -16.8700
            8   C8x C    12.2751  -18.2700
            9   C8x C    13.4876  -18.9700
            10  O2a O    11.0440  -16.1590
            11  C1b C     9.8388  -16.8547
            12  C8y C     8.6565  -16.1719
            13  C8x C     8.6566  -14.7702
            14  C8x C     7.4442  -14.0701
            15  C8y C     6.2317  -14.7700
            16  C8y C     6.2316  -16.1717
            17  C8x C     7.4440  -16.8718
            18  C1y C     5.0181  -14.0691
            19  C1x C     4.8722  -12.6801
            20  C1x C     3.5061  -12.3895
            21  C1x C     2.8076  -13.5990
            22  C1x C     3.7420  -14.6371
            23  C1d C     5.0186  -16.8718
            24  X   F     3.8062  -17.5718
            25  X   F     4.3186  -15.6594
            26  X   F     5.7186  -18.0843
            27  C1y C    18.1859  -17.1374
            28  C1x C    18.1859  -15.7374
            29  C1x C    16.8544  -15.3047
            30  C1b C    19.3338  -17.9713
            31  C6a C    20.5943  -17.4102
            32  O6a O    21.7267  -18.2331
            33  O6a O    20.7384  -16.0390
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  22 1
            26   16  23 1
            27   23  24 1
            28   23  25 1
            29   23  26 1
            30    4  27 1
            31   27  28 1
            32   28  29 1
            33    5  29 1
            34   27  30 1 #Down
            35   30  31 1
            36   31  32 1
            37   31  33 2
///
ENTRY       D10931                      Drug
NAME        Etrasimod arginine (USAN)
FORMULA     C26H26F3NO3. C6H14N4O2
EXACT_MASS  631.2982
MOL_WEIGHT  631.6857
REMARK      Chemical structure group: DG02444
EFFICACY    Anti-inflammatory disease
COMMENT     Treatment of autoimmune and inflammatory disease
DBLINKS     CAS: 1206123-97-8
            PubChem: 342581788
ATOM        45
            1   C8y C    21.0857  -17.3780
            2   C8y C    21.0857  -18.7795
            3   N4x N    22.4186  -19.2126
            4   C8y C    23.2424  -18.0787
            5   C8y C    22.4186  -16.9449
            6   C8x C    19.8720  -16.6773
            7   C8y C    18.6582  -17.3780
            8   C8x C    18.6582  -18.7795
            9   C8x C    19.8720  -19.4802
            10  O2a O    17.4258  -16.6662
            11  C1b C    16.2193  -17.3627
            12  C8y C    15.0357  -16.6792
            13  C8x C    15.0358  -15.2760
            14  C8x C    13.8221  -14.5751
            15  C8y C    12.6083  -15.2758
            16  C8y C    12.6082  -16.6790
            17  C8x C    13.8219  -17.3798
            18  C1y C    11.3935  -14.5741
            19  C1x C    11.2474  -13.1836
            20  C1x C     9.8798  -12.8927
            21  C1x C     9.1806  -14.1035
            22  C1x C    10.1160  -15.1427
            23  C1d C    11.3940  -17.3798
            24  X   F    10.1803  -18.0805
            25  X   F    10.6932  -16.1661
            26  X   F    12.0947  -18.5936
            27  C1y C    24.5753  -17.6457
            28  C1x C    24.5753  -16.2442
            29  C1x C    23.2424  -15.8110
            30  C1b C    25.7244  -18.4805
            31  C6a C    26.9863  -17.9188
            32  O6a O    28.1199  -18.7426
            33  O6a O    27.1305  -16.5461
            34  C1b C    35.0066  -16.4539
            35  C1b C    36.2669  -17.1540
            36  C1c C    33.8163  -17.0840
            37  C1b C    37.4572  -16.4539
            38  C6a C    32.6261  -16.3838
            39  N1a N    33.8163  -18.4843
            40  N1b N    38.6475  -17.1540
            41  O6a O    31.4358  -17.0140
            42  O6a O    32.6261  -14.9835
            43  C2c C    39.9078  -16.5239
            44  N1a N    41.1681  -17.2240
            45  N2a N    39.9078  -15.0535
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   18  22 1
            26   16  23 1
            27   23  24 1
            28   23  25 1
            29   23  26 1
            30    4  27 1
            31   27  28 1
            32   28  29 1
            33    5  29 1
            34   27  30 1 #Down
            35   30  31 1
            36   31  32 1
            37   31  33 2
            38   34  35 1
            39   34  36 1
            40   35  37 1
            41   36  38 1
            42   36  39 1 #Down
            43   37  40 1
            44   38  41 1
            45   38  42 2
            46   40  43 1
            47   43  44 1
            48   43  45 2
///
ENTRY       D10932                      Drug
NAME        Etripamil (USAN/INN)
FORMULA     C27H36N2O4
EXACT_MASS  452.2675
MOL_WEIGHT  452.5857
EFFICACY    Antiarrhythmic, Calcium channel blocker
COMMENT     Phenylalkylamine derivative
            Treatment of paroxysmal supraventricular tachycardia (PSVT)
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
DBLINKS     CAS: 1593673-23-4
            PubChem: 342581789
ATOM        33
            1   C1d C    15.0092  -14.7934
            2   C8y C    13.7474  -15.4944
            3   C1b C    16.2009  -15.4944
            4   C1c C    15.0092  -13.3914
            5   C8x C    12.5557  -14.7934
            6   C8x C    13.7474  -16.8964
            7   C1b C    17.3925  -14.7934
            8   C1a C    16.2710  -12.6904
            9   C1a C    13.8175  -12.6904
            10  C8y C    11.3640  -15.4944
            11  C8x C    12.5557  -17.5974
            12  C1b C    18.5842  -15.4944
            13  C8y C    11.3640  -16.8964
            14  O2a O    10.1022  -14.7934
            15  N1c N    19.8460  -14.7934
            16  O2a O    10.1022  -17.5974
            17  C1a C     8.9105  -15.4944
            18  C1b C    21.0377  -15.4944
            19  C1a C    19.8460  -13.3914
            20  C1a C     8.9105  -16.8964
            21  C1b C    22.2995  -14.7934
            22  C8y C    23.4912  -15.4243
            23  C8x C    24.6829  -14.7233
            24  C8x C    23.4912  -16.8263
            25  C8y C    25.8745  -15.4243
            26  C8x C    24.6829  -17.5273
            27  C8x C    25.8745  -16.8263
            28  C7a C    27.1363  -14.7233
            29  O7a O    28.3280  -15.4243
            30  C3b C    16.2216  -14.0934
            31  N3a N    17.4340  -13.3934
            32  O6a O    27.1535  -13.3000
            33  C1a C    29.5732  -14.7191
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   28  29 1
            29   11  13 1
            30   26  27 2
            31    1  30 1 #Down
            32   30  31 3
            33   28  32 2
            34   29  33 1
///
ENTRY       D10933                      Drug
NAME        Ferric pyrophosphate citrate (USAN);
            Triferic (TN)
FORMULA     C18H24Fe4O42P6
EXACT_MASS  1321.5566
MOL_WEIGHT  1321.5805
REMARK      Product: D10933<US>
EFFICACY    Supplement (iron)
COMMENT     Prevention and treatment of iron deficiency
DBLINKS     CAS: 1802359-96-1
            PubChem: 342581790
ATOM        70
            1   C6a C    10.7100  -14.5600
            2   O6a O    12.1100  -14.5600
            3   O6a O    10.0100  -13.3000 #-
            4   C1d C    10.0100  -15.7500
            5   O6a O     6.3700  -16.4500 #-
            6   C6a C     7.5600  -15.7500
            7   C1b C     8.8200  -16.4500
            8   C1b C    11.2000  -16.4500
            9   O1a O     9.3100  -14.5600
            10  C6a C    11.2000  -17.8500
            11  O6a O    12.3900  -18.5500 #-
            12  O6a O    10.0100  -18.5500
            13  O6a O     7.5600  -14.3500
            14  Z   Fe   18.0600  -16.1000 #3+
            15  P1b P    26.1100  -14.0000
            16  O1c O    24.7100  -14.0000 #-
            17  O2c O    27.5100  -14.0000
            18  O1c O    26.1100  -12.6000
            19  O1c O    26.1100  -15.4000 #-
            20  P1b P    28.9100  -14.0000
            21  O1c O    30.3100  -14.0000 #-
            22  O1c O    28.9100  -12.6000
            23  O1c O    28.9100  -15.4000 #-
            24  C6a C    10.7100  -14.5600
            25  C1d C    10.0100  -15.7500
            26  C1b C     8.8200  -16.4500
            27  C6a C     7.5600  -15.7500
            28  O6a O     6.3700  -16.4500 #-
            29  O6a O     7.5600  -14.3500
            30  C1b C    11.2000  -16.4500
            31  C6a C    11.2000  -17.8500
            32  O6a O    12.3900  -18.5500 #-
            33  O6a O    10.0100  -18.5500
            34  O1a O     9.3100  -14.5600
            35  O6a O    12.1100  -14.5600
            36  O6a O    10.0100  -13.3000 #-
            37  C6a C    10.7100  -14.5600
            38  C1d C    10.0100  -15.7500
            39  C1b C     8.8200  -16.4500
            40  C6a C     7.5600  -15.7500
            41  O6a O     6.3700  -16.4500 #-
            42  O6a O     7.5600  -14.3500
            43  C1b C    11.2000  -16.4500
            44  C6a C    11.2000  -17.8500
            45  O6a O    12.3900  -18.5500 #-
            46  O6a O    10.0100  -18.5500
            47  O1a O     9.3100  -14.5600
            48  O6a O    12.1100  -14.5600
            49  O6a O    10.0100  -13.3000 #-
            50  Z   Fe   18.0600  -16.1000 #3+
            51  Z   Fe   18.0600  -16.1000 #3+
            52  Z   Fe   18.0600  -16.1000 #3+
            53  P1b P    26.1100  -14.0000
            54  O1c O    24.7100  -14.0000 #-
            55  O2c O    27.5100  -14.0000
            56  P1b P    28.9100  -14.0000
            57  O1c O    30.3100  -14.0000 #-
            58  O1c O    28.9100  -12.6000
            59  O1c O    28.9100  -15.4000 #-
            60  O1c O    26.1100  -12.6000
            61  O1c O    26.1100  -15.4000 #-
            62  P1b P    26.1100  -14.0000
            63  O1c O    24.7100  -14.0000 #-
            64  O2c O    27.5100  -14.0000
            65  P1b P    28.9100  -14.0000
            66  O1c O    30.3100  -14.0000 #-
            67  O1c O    28.9100  -12.6000
            68  O1c O    28.9100  -15.4000 #-
            69  O1c O    26.1100  -12.6000
            70  O1c O    26.1100  -15.4000 #-
BOND        60
            1     7   4 1
            2     4   8 1
            3     1   4 1
            4     4   9 1
            5     1   2 2
            6     8  10 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   3 1
            11    6  13 2
            12    6   7 1
            13   26  25 1
            14   25  30 1
            15   24  25 1
            16   25  34 1
            17   24  35 2
            18   30  31 1
            19   31  32 1
            20   28  27 1
            21   31  33 2
            22   24  36 1
            23   27  29 2
            24   27  26 1
            25   39  38 1
            26   38  43 1
            27   37  38 1
            28   38  47 1
            29   37  48 2
            30   43  44 1
            31   44  45 1
            32   41  40 1
            33   44  46 2
            34   37  49 1
            35   40  42 2
            36   40  39 1
            37   15  16 1
            38   15  17 1
            39   15  18 2
            40   15  19 1
            41   17  20 1
            42   20  21 1
            43   20  22 2
            44   20  23 1
            45   53  54 1
            46   53  55 1
            47   53  60 2
            48   53  61 1
            49   55  56 1
            50   56  57 1
            51   56  58 2
            52   56  59 1
            53   62  63 1
            54   62  64 1
            55   62  69 2
            56   62  70 1
            57   64  65 1
            58   65  66 1
            59   65  67 2
            60   65  68 1
BRACKET     1     5.4600  -19.8800    5.4600  -12.3900
            1    13.7200  -12.3900   13.7200  -19.8800
            1  3
  ORIGINAL  1    1   4   7   6   5  13   8  10  11  12   9   2   3
  REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47  48  49  50
            2    17.3600  -17.0100   17.3600  -14.7000
            2    20.1600  -14.7000   20.1600  -17.0100
            2  4
  ORIGINAL  2   14
  REPEAT    2   51  52  53
            3    23.6600  -16.3100   23.6600  -11.6900
            3    31.4300  -11.6900   31.4300  -16.3100
            3  3
  ORIGINAL  3   15  16  17  20  21  22  23  18  19
  REPEAT    3   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            3   70  71
            4    26.1800  -19.1800   26.1800  -17.3600
            4    28.7700  -17.3600   28.7700  -19.1800
            4  9
  ORIGINAL  4   24
  REPEAT    4   72  73  74  75  76  77  78  79
///
ENTRY       D10934                      Drug
NAME        Fosmetpantotenate (USAN)
FORMULA     C20H31N2O9P
EXACT_MASS  474.1767
MOL_WEIGHT  474.4419
EFFICACY    Supplement (phosphopantothenate)
COMMENT     Orphan drug
DBLINKS     CAS: 1858268-66-2
            PubChem: 342581791
ATOM        32
            1   C1c C    19.3758  -16.8487
            2   C1d C    18.1821  -17.5508
            3   C5a C    20.4992  -17.5508
            4   O1a O    19.3758  -15.5146
            5   C1b C    16.9885  -16.8487
            6   C1a C    19.0247  -18.8849
            7   C1a C    17.3395  -18.8849
            8   O5a O    20.4992  -18.8849
            9   O2b O    15.7948  -17.5508
            10  P1b P    14.4607  -17.5508
            11  O2b O    13.1266  -17.5508
            12  N1b N    14.4607  -16.2167
            13  O3b O    14.4607  -18.8849
            14  N1b N    21.7631  -16.8487
            15  C1b C    22.9568  -17.5508
            16  C1b C    24.2206  -16.8487
            17  C7a C    25.4143  -17.5508
            18  O7a O    26.6782  -16.8487
            19  O6a O    25.4143  -18.9551
            20  C8x C     9.4754  -18.2530
            21  C8x C     9.4754  -19.6573
            22  C8x C    10.6691  -20.3594
            23  C8x C    11.9330  -19.6573
            24  C8y C    11.9330  -18.2530
            25  C8x C    10.6691  -17.5508
            26  C1a C    27.8718  -17.5508
            27  C1c C    13.2670  -15.5146
            28  C7a C    13.2670  -14.1103
            29  O6a O    12.0032  -13.4081
            30  C1a C    12.0734  -16.2167
            31  O7a O    14.4607  -13.4081
            32  C1a C    14.4607  -12.0038
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13    3  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   20  25 1
            25   24  11 1
            26   18  26 1
            27   12  27 1
            28   27  28 1
            29   28  29 2
            30   27  30 1 #Up
            31   28  31 1
            32   31  32 1
///
ENTRY       D10935                      Drug
NAME        Frunevetmab (USAN)
SEQUENCE    (Heavy chain)
            QVQLVESGAE LVQPGESLRL TCAASGFSLT NNNVNWVRQA PGKGLEWMGG VWAGGATDYN
            SALKSRLTIT RDTSKNTVFL QMHSLQSEDT ATYYCARDGG YSSSTLYAMD AWGQGTTVTV
            SAASTTAPSV FPLAPSCGTT SGATVALACL VLGYFPEPVT VSWNSGALTS GVHTFPAVLQ
            ASGLYSLSSM VTVPSSRWLS DTFTCNVAHP PSNTKVDKTV RKTDHPPGPK PCDCPKCPPP
            EMLGGPSIFI FPPKPKDTLS ISRTPEVTCL VVDLGPDDSD VQITWFVDNT QVYTAKTSPR
            EEQFNSTYRV VSVLPILHQD WLKGKEFKCK VNSKSLPSPI ERTISKAKGQ PHEPQVYVLP
            PAQEELSRNK VSVTCLIKSF HPPDIAVEWE ITGQPEPENN YRTTPPQLDS DGTYFVYSKL
            SVDRSHWQRG NTYTCSVSHE ALHSHHTQKS LTQSPGK
            (Light chain)
            DIEMTQSPLS LSVTPGESVS ISCRASEDIY NALAWYLQKP GRSPRLLIYN TDTLHTGVPD
            RFSGSGSGTD FTLKISRVQT EDVGVYFCQH YFHYPRTFGQ GTKLELKRSD AQPSVFLFQP
            SLDELHTGSA SIVCILNDFY PKEVNVKWKV DGVVQNKGIQ ESTTEQNSKD STYSLSSTLT
            MSSTEYQSHE KFSCEVTHKS LASTLVKSFN RSECQRE
            (Disulfide bridge: H22-H95, H137-L214, H149-H205, H232-H'232, H234-H'234, H237-H'237, H269-H329, H375-H435, H'22-H'95, H'137-L'214, H'149-H'205, H'269-H'329, H'375-H'435, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Pain relief
COMMENT     Monoclonal antibody
            Control of osteoarthritis pain in cats
DBLINKS     CAS: 1708936-80-4
            PubChem: 346930784
///
ENTRY       D10936                      Drug
NAME        Galcanezumab (USAN/INN);
            Galcanezumab (genetical recombination) (JAN);
            Galcanezumab-gnlm;
            Emgality (TN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFG NYWMQWVRQA PGQGLEWMGA IYEGTGKTVY
            IQKFADRVTI TADKSTSTAY MELSSLRSED TAVYYCARLS DYVSGFGYWG QGTTVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTKTY TCNVDHKPSN TKVDKRVESK YGPPCPPCPA PEAAGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQKSL SLSLG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASKDIS KYLNWYQQKP GKAPKLLIYY TSGYHSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ GDALPPTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H133-L214, H146-H202, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'133-L'214, H'146-H'202, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      Therapeutic category: 1190
            ATC code: N02CD02
            Product: D10936<JP/US>
EFFICACY    Analgesic, Antimigraine, Anti-calcitonin gene related peptide (GCRP) antibody
COMMENT     Monoclonal antibody
            Preventive treatment of migraine
TARGET      CALCA (CGRP) [HSA:796] [KO:K12332]
DBLINKS     CAS: 1578199-75-3
            PubChem: 346930785
///
ENTRY       D10937                      Drug
NAME        Galinpepimut-S (USAN)
EFFICACY    Antineoplastic
COMMENT     pleural mesothelioma WT1 vaccine
            Antineoplastic for those cancers presenting with Wilm's tumor 1 proteins
DBLINKS     PubChem: 346930786
///
ENTRY       D10938                      Drug
NAME        Glycopyrronium (USAN)
FORMULA     C19H28NO3
EXACT_MASS  318.2069
MOL_WEIGHT  318.4305
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      ATC code: D11AA01
            Chemical structure group: DG02467
            Product (DG02467): D00540<JP/US> D10939<JP/US>
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of hyperhidrosis
TARGET      CHRM3 [HSA:1131] [KO:K04131]
INTERACTION  
DBLINKS     CAS: 740028-90-4
            PubChem: 342581792
ATOM        23
            1   C1d C    20.4630  -16.7073
            2   C7a C    19.3300  -17.3446
            3   O7a O    18.1261  -16.7073
            4   O6a O    19.3300  -18.7609
            5   C1y C    16.8514  -17.4155
            6   C1x C    15.7727  -16.6365
            7   C1x C    16.4507  -18.7813
            8   N2y N    14.6154  -17.4278 #+
            9   C1x C    15.0892  -18.7417
            10  C1y C    21.6815  -17.4291
            11  C1x C    22.1206  -18.7571
            12  C1x C    23.5218  -18.7537
            13  C1x C    23.9514  -17.4199
            14  C1x C    22.8158  -16.5992
            15  C8y C    20.4630  -15.2910
            16  C8x C    21.6895  -14.5828
            17  C8x C    21.6895  -13.1665
            18  C8x C    20.4630  -12.4583
            19  C8x C    19.2365  -13.1665
            20  C8x C    19.2365  -14.5828
            21  O1a O    21.5479  -15.8575
            22  C1a C    13.3888  -16.7197
            23  C1a C    13.3888  -18.1359
BOND        25
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    1  21 1
            24    8  22 1
            25    8  23 1
///
ENTRY       D10939                      Drug
NAME        Glycopyrronium tosylate (USAN);
            Glycopyrronium tosilate hydrate (JAN);
            Glycopyrronium tosylate monohydrate;
            Qbrexza (TN);
            Rapifort (TN)
FORMULA     C19H28NO3. C7H7O3S. H2O
EXACT_MASS  507.2291
MOL_WEIGHT  507.6395
CLASS       Neuropsychiatric agent
             DG01491  Muscarinic cholinergic receptor antagonist
REMARK      Therapeutic category: 1259
            ATC code: D11AA01
            Chemical structure group: DG02467
            Product (DG02467): D00540<JP/US> D10939<JP/US>
EFFICACY    Muscarinic acetylcholine receptor antagonist
COMMENT     Treatment of hyperhidrosis
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
INTERACTION  
DBLINKS     CAS: 1624259-25-1
            PubChem: 342581793
ATOM        35
            1   C1d C    16.0531  -16.8474
            2   C7a C    14.9201  -17.4847
            3   O7a O    13.7162  -16.8474
            4   O6a O    14.9201  -18.9010
            5   C1y C    12.4415  -17.5556
            6   C1x C    11.3628  -16.7766
            7   C1x C    12.0408  -18.9214
            8   N2y N    10.2055  -17.5679 #+
            9   C1x C    10.6793  -18.8818
            10  C1y C    17.2717  -17.5692
            11  C1x C    17.7108  -18.8972
            12  C1x C    19.1120  -18.8938
            13  C1x C    19.5416  -17.5600
            14  C1x C    18.4060  -16.7393
            15  C8y C    16.0531  -15.4311
            16  C8x C    17.2797  -14.7229
            17  C8x C    17.2797  -13.3067
            18  C8x C    16.0531  -12.5985
            19  C8x C    14.8266  -13.3067
            20  C8x C    14.8266  -14.7229
            21  O1a O    17.1381  -15.9976
            22  C1a C     8.9790  -16.8598
            23  C1a C     8.9790  -18.2760
            24  C8x C    22.1903  -16.2402
            25  C8x C    22.1903  -17.6402
            26  C8y C    23.4027  -18.3402
            27  C8x C    24.6152  -17.6402
            28  C8x C    24.6152  -16.2402
            29  C8y C    23.4027  -15.5402
            30  C1a C    23.4027  -19.7400
            31  S4a S    23.4027  -14.1404
            32  O1d O    23.4027  -12.7404 #-
            33  O1d O    24.8027  -14.1404
            34  O1d O    22.0027  -14.1404
            35  O0  O    28.3504  -16.8002
BOND        36
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    1  21 1
            24    8  22 1
            25    8  23 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   26  30 1
            33   29  31 1
            34   31  32 1
            35   31  33 2
            36   31  34 2
///
ENTRY       D10940                      Drug
NAME        Inotersen (USAN/INN)
FORMULA     C230H318N69O121P19S19
EXACT_MASS  7178.0559
MOL_WEIGHT  7183.1121
REMARK      ATC code: N07XX15
            Chemical structure group: DG02693
            Product (DG02693): D10941<US>
COMMENT     Antisense oligonucleotide
            Treatment of hereditary ATTR amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731] (mRNA)
DBLINKS     CAS: 1492984-65-2
            PubChem: 342581794
///
ENTRY       D10941                      Drug
NAME        Inotersen sodium (USAN);
            Tegsedi (TN)
FORMULA     C230H299N69O121P19S19. 19Na
EXACT_MASS  7595.7129
MOL_WEIGHT  7600.7669
REMARK      ATC code: N07XX15
            Chemical structure group: DG02693
            Product (DG02693): D10941<US>
EFFICACY    Neuroprotectant, Prealbumin expression inhibitor
  DISEASE   Hereditary transthyretin-mediated amyloidosis [DS:H00845]
COMMENT     Antisense oligonucleotide
            Hereditary ATTR amyloidosis treatment
TARGET      TTR [HSA:7276] [KO:K20731] (mRNA)
DBLINKS     CAS: 1432726-13-0
            PubChem: 342581795
///
ENTRY       D10942                      Drug
NAME        Intepirdine (USAN/INN)
FORMULA     C19H19N3O2S
EXACT_MASS  353.1198
MOL_WEIGHT  353.4381
EFFICACY    Dementia therapeutic agent
COMMENT     Treatment of Alzheimer's disease
DBLINKS     CAS: 607742-69-8
            PubChem: 342581796
ATOM        25
            1   C8y C    15.6100  -12.8800
            2   C8y C    15.6100  -14.2800
            3   N5x N    16.8224  -14.9800
            4   C8x C    18.0349  -14.2800
            5   C8y C    18.0349  -12.8800
            6   C8x C    16.8224  -12.1800
            7   C8x C    14.3976  -12.1800
            8   C8x C    13.1851  -12.8800
            9   C8x C    13.1851  -14.2800
            10  C8y C    14.3976  -14.9800
            11  N1y N    14.3976  -16.3798
            12  C1x C    13.2020  -17.0703
            13  C1x C    13.2022  -18.4703
            14  N1x N    14.4147  -19.1702
            15  C1x C    15.6103  -18.4797
            16  C1x C    15.6102  -17.0797
            17  S4a S    19.2660  -12.1690
            18  C8y C    20.4712  -12.8647
            19  C8x C    20.4716  -14.2796
            20  C8x C    21.6843  -14.9793
            21  C8x C    22.8965  -14.2789
            22  C8x C    22.8960  -12.8639
            23  C8x C    21.6834  -12.1643
            24  O3c O    18.2761  -11.1790
            25  O3c O    20.2560  -11.1790
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    5  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   17  24 2
            28   17  25 2
///
ENTRY       D10943                      Drug
NAME        Istiratumab (USAN)
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of advanced solid tumors
TARGET      IGF1R (CD221) [HSA:3480] [KO:K05087]
            ERBB3 (HER3) [HSA:2065] [KO:K05084]
DBLINKS     CAS: 1509928-04-4
            PubChem: 350078324
///
ENTRY       D10944                      Drug
NAME        Itacitinib (USAN/INN)
FORMULA     C26H23F4N9O
EXACT_MASS  553.1962
MOL_WEIGHT  553.5141
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      ATC code: L04AA46
            Chemical structure group: DG02833
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1334298-90-6
            PubChem: 342581797
ATOM        40
            1   C8y C    23.2059  -17.4169
            2   C8y C    23.2059  -18.8208
            3   N5x N    22.0126  -19.5227
            4   C8x C    20.7491  -18.8208
            5   N5x N    20.7491  -17.4169
            6   C8y C    22.0126  -16.7150
            7   C8x C    24.5396  -16.9957
            8   C8x C    25.3819  -18.1188
            9   N4x N    24.5396  -19.2419
            10  C8y C    22.0126  -15.3111
            11  C8x C    20.8895  -14.4687
            12  N4y N    21.3107  -13.2052
            13  N5x N    22.7146  -13.2052
            14  C8x C    23.1357  -14.4687
            15  C1z C    20.1174  -12.5033
            16  C1b C    21.0299  -11.4504
            17  C3b C    22.5040  -11.4504
            18  N3a N    23.9079  -11.4504
            19  C1x C    18.7651  -12.1410
            20  N1y N    18.4028  -13.4933
            21  C1x C    19.7551  -13.8556
            22  C1y C    17.1886  -14.1942
            23  C1x C    16.0066  -13.5117
            24  C1x C    14.7941  -14.2116
            25  N1y N    14.7940  -15.6116
            26  C1x C    15.9760  -16.2942
            27  C1x C    17.1885  -15.5942
            28  C5a C    13.5644  -16.3217
            29  C8y C    12.3587  -15.6256
            30  O5a O    13.5646  -17.7099
            31  C8y C    12.3583  -14.2104
            32  C8y C    11.1457  -13.5107
            33  N5x N     9.9335  -14.2110
            34  C8x C     9.9338  -15.6262
            35  C8x C    11.1464  -16.3259
            36  X   F    13.5943  -13.4960
            37  C1d C    11.1454  -12.1101
            38  X   F     9.7454  -12.1101
            39  X   F    12.5454  -12.1101
            40  X   F    11.1454  -10.7101
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  12 1
            18   15  16 1
            19   16  17 1
            20   17  18 3
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   15  21 1
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  27 1
            32   25  28 1
            33   28  29 1
            34   28  30 2
            35   29  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   29  35 1
            41   31  36 1
            42   32  37 1
            43   37  38 1
            44   37  39 1
            45   37  40 1
///
ENTRY       D10945                      Drug
NAME        Itacitinib adipate (JAN/USAN)
FORMULA     C26H23F4N9O. C6H10O4
EXACT_MASS  699.2541
MOL_WEIGHT  699.6553
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      ATC code: L04AA46
            Chemical structure group: DG02833
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1334302-63-4
            PubChem: 342581798
ATOM        50
            1   C8y C    24.2566  -18.4674
            2   C8y C    24.2566  -19.8714
            3   N5x N    23.0633  -20.5733
            4   C8x C    21.7997  -19.8714
            5   N5x N    21.7997  -18.4674
            6   C8y C    23.0633  -17.7655
            7   C8x C    25.5903  -18.0462
            8   C8x C    26.4327  -19.1693
            9   N4x N    25.5903  -20.2925
            10  C8y C    23.0633  -16.3616
            11  C8x C    21.9401  -15.5191
            12  N4y N    22.3613  -14.2556
            13  N5x N    23.7653  -14.2556
            14  C8x C    24.1864  -15.5191
            15  C1z C    21.1680  -13.5537
            16  C1b C    22.0805  -12.5007
            17  C3b C    23.5547  -12.5007
            18  N3a N    24.9586  -12.5007
            19  C1x C    19.8157  -13.1914
            20  N1y N    19.4534  -14.5437
            21  C1x C    20.8057  -14.9060
            22  C1y C    18.2391  -15.2446
            23  C1x C    17.0571  -14.5621
            24  C1x C    15.8445  -15.2620
            25  N1y N    15.8444  -16.6621
            26  C1x C    17.0265  -17.3447
            27  C1x C    18.2390  -16.6447
            28  C5a C    14.6148  -17.3722
            29  C8y C    13.4091  -16.6761
            30  O5a O    14.6150  -18.7604
            31  C8y C    13.4087  -15.2608
            32  C8y C    12.1960  -14.5611
            33  N5x N    10.9838  -15.2614
            34  C8x C    10.9841  -16.6767
            35  C8x C    12.1967  -17.3764
            36  X   F    14.6447  -14.5464
            37  C1d C    12.1957  -13.1605
            38  X   F    10.7957  -13.1605
            39  X   F    13.5958  -13.1605
            40  X   F    12.1957  -11.7604
            41  C1b C    34.0642  -15.8213
            42  C1b C    35.2863  -16.5298
            43  C1b C    32.8356  -16.5298
            44  C6a C    36.5085  -15.8213
            45  C1b C    31.6135  -15.8213
            46  O6a O    37.7307  -16.5298
            47  O6a O    36.5719  -14.5456
            48  C6a C    30.3849  -16.5298
            49  O6a O    29.1627  -15.8147
            50  O6a O    30.3914  -17.9404
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  12 1
            18   15  16 1
            19   16  17 1
            20   17  18 3
            21   15  19 1
            22   19  20 1
            23   20  21 1
            24   15  21 1
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  27 1
            32   25  28 1
            33   28  29 1
            34   28  30 2
            35   29  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   29  35 1
            41   31  36 1
            42   32  37 1
            43   37  38 1
            44   37  39 1
            45   37  40 1
            46   41  42 1
            47   41  43 1
            48   42  44 1
            49   43  45 1
            50   44  46 1
            51   44  47 2
            52   45  48 1
            53   48  49 1
            54   48  50 2
///
ENTRY       D10946                      Drug
NAME        Lanabecestat (USAN)
FORMULA     C26H28N4O
EXACT_MASS  412.2263
MOL_WEIGHT  412.5267
REMARK      Chemical structure group: DG02834
EFFICACY    Dementia therapeutic agent, beta-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      BACE1 [HSA:23621] [KO:K04521]
DBLINKS     CAS: 1383982-64-6
            PubChem: 342581799
ATOM        31
            1   C8y C    18.0600  -16.0300
            2   C8y C    18.0600  -17.4300
            3   C1x C    19.3915  -17.8626
            4   C1z C    20.2144  -16.7300
            5   C1z C    19.3915  -15.5974
            6   C8x C    16.8476  -15.3300
            7   C8y C    15.6351  -16.0300
            8   C8x C    15.6351  -17.4300
            9   C8x C    16.8476  -18.1300
            10  C8y C    14.4040  -15.3190
            11  C8x C    14.4043  -13.9301
            12  N5x N    13.1920  -13.2298
            13  C8x C    11.9794  -13.9295
            14  C8y C    11.9791  -15.3184
            15  C8x C    13.1914  -16.0187
            16  C1x C    20.9144  -17.9424
            17  C1x C    22.3144  -17.9424
            18  C1y C    23.0144  -16.7300
            19  C1x C    22.3144  -15.5176
            20  C1x C    20.9144  -15.5176
            21  O2a O    24.4300  -16.7300
            22  C1a C    25.1300  -17.9424
            23  N2x N    20.6039  -14.8974
            24  C2y C    20.3128  -13.5280
            25  C2y C    18.9205  -13.3816
            26  N2x N    18.3511  -14.6606
            27  N1a N    18.2105  -12.1515
            28  C1a C    21.2527  -12.4842
            29  C3b C    10.7547  -16.0249
            30  C3b C     9.5422  -16.7249
            31  C1a C     8.3298  -17.4249
BOND        35
            1     1   2 2
            2     2   3 1
            3     4   3 1 #Down
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23    4  20 1
            24   18  21 1 #Down
            25   21  22 1
            26    5  23 1 #Up
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30    5  26 1 #Down
            31   25  27 1
            32   24  28 1
            33   14  29 1
            34   29  30 3
            35   30  31 1
///
ENTRY       D10947                      Drug
NAME        Lanabecestat camsylate (USAN)
FORMULA     C26H28N4O. C10H16O4S
EXACT_MASS  644.3032
MOL_WEIGHT  644.8234
REMARK      Chemical structure group: DG02834
EFFICACY    Dementia therapeutic agent, beta-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      BACE1 [HSA:23621] [KO:K04521]
DBLINKS     CAS: 1522418-41-2
            PubChem: 342581800
ATOM        46
            1   C8y C    19.9303  -17.0625
            2   C8y C    19.9303  -18.4610
            3   C1x C    21.2603  -18.8931
            4   C1z C    22.0823  -17.7617
            5   C1z C    21.2603  -16.6304
            6   C8x C    18.7192  -16.3633
            7   C8y C    17.5080  -17.0625
            8   C8x C    17.5080  -18.4610
            9   C8x C    18.7192  -19.1602
            10  C8y C    16.2783  -16.3523
            11  C8x C    16.2786  -14.9649
            12  N5x N    15.0676  -14.2654
            13  C8x C    13.8563  -14.9643
            14  C8y C    13.8560  -16.3517
            15  C8x C    15.0670  -17.0512
            16  C1x C    22.7816  -18.9728
            17  C1x C    24.1801  -18.9728
            18  C1y C    24.8793  -17.7617
            19  C1x C    24.1801  -16.5507
            20  C1x C    22.7816  -16.5507
            21  O2a O    26.2933  -17.7617
            22  C1a C    26.9926  -18.9728
            23  N2x N    22.4714  -15.9311
            24  C2y C    22.1806  -14.5632
            25  C2y C    20.7899  -14.4170
            26  N2x N    20.2211  -15.6946
            27  N1a N    20.0806  -13.1882
            28  C1a C    23.1195  -13.5206
            29  C3b C    12.6330  -17.0574
            30  C3b C    11.4218  -17.7567
            31  C1a C    10.2107  -18.4559
            32  C1z C    33.4141  -16.7525
            33  C1z C    32.8183  -14.6441
            34  C5x C    34.5529  -17.3191
            35  C1x C    32.1933  -17.3599
            36  C1b C    32.7775  -18.0491
            37  C1y C    33.7587  -15.6136
            38  C1a C    33.3265  -13.2773
            39  C1a C    31.7612  -13.8497
            40  C1x C    35.0203  -16.3379
            41  O5x O    35.0027  -18.6565
            42  C1x C    32.7658  -16.3202
            43  S4a S    31.3991  -18.0550
            44  O1d O    30.7741  -19.2932
            45  O1d O    30.6455  -16.9043
            46  O1d O    32.4329  -19.1880
BOND        51
            1     1   2 2
            2     2   3 1
            3     4   3 1 #Down
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23    4  20 1
            24   18  21 1 #Down
            25   21  22 1
            26    5  23 1 #Up
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30    5  26 1 #Down
            31   25  27 1
            32   24  28 1
            33   14  29 1
            34   29  30 3
            35   30  31 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   32  36 1
            40   33  37 1
            41   33  38 1
            42   33  39 1
            43   34  40 1
            44   34  41 2
            45   35  42 1
            46   36  43 1
            47   43  44 2
            48   43  45 2
            49   43  46 1
            50   37  40 1
            51   37  42 1
///
ENTRY       D10948                      Drug
NAME        Larcaviximab (USAN);
            ZMapp (TN)
SEQUENCE    (Heavy chain)
            EVQLQESGPE LEMPGASVKI SCKASGSSFT GFSMNWVKQS NGKSLEWIGN IDTYYGGTTY
            NQKFKGKATL TVDKSSSTAY MQLKSLTSED SAVYYCARSA YYGSTFAYWG QGTLVTVSAA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPAS LSASVGETVT ITCRASENIY SYLAWYQQKQ GKSPQLLVYN AKTLIEGVPS
            RFSGSGSGTQ FSLKINSLQP EDFGSYFCQH HFGTPFTFGS GTELEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV 1DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, 369-H427, H'22-H96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of Ebola virus disease
TARGET      Ebolavirus envelope glycoprotein [KO:K24534]
DBLINKS     CAS: 1792982-56-9
            PubChem: 350078325
///
ENTRY       D10949                      Drug
NAME        Letibotulinumtoxin A (USAN);
            Botulax (TN)
EFFICACY    Skeletal muscle relaxant
COMMENT     Treatment of glabellar lines
DBLINKS     CAS: 1800016-51-6
            PubChem: 342581801
///
ENTRY       D10950                      Drug
NAME        Levoketoconazole (USAN/INN);
            Recorlev (TN)
FORMULA     C26H28Cl2N4O4
EXACT_MASS  530.1488
MOL_WEIGHT  531.4309
REMARK      Product: D10950<US>
EFFICACY    Cortisol and testosterone synthesis inhibitor
  DISEASE   Cushing's syndrome [DS:H01431]
COMMENT     Treatment of Cushing's syndrome
TARGET      CYP11B1 [HSA:1584] [KO:K00497]
            CYP11A1 [HSA:1583] [KO:K00498]
            CYP17A1 [HSA:1586] [KO:K00512]
DBLINKS     CAS: 142128-57-2
            PubChem: 342581802
            PDB-CCD: KLN
ATOM        36
            1   C1z C    13.5284  -16.2089
            2   C8y C    12.3295  -15.5188
            3   O2x O    13.9555  -17.5248
            4   C1b C    12.4933  -17.1155
            5   O2x O    14.6515  -15.3900
            6   C8y C    12.3295  -14.1325
            7   C8x C    11.1304  -16.2089
            8   C1y C    15.3417  -17.5248
            9   N4y N    11.0429  -17.1212
            10  C1x C    15.7802  -16.2089
            11  C8x C    11.1304  -13.4424
            12  X   Cl   13.5284  -13.4424
            13  C8x C     9.9315  -15.5188
            14  C1b C    16.7628  -18.2968
            15  C8x C     9.9140  -16.3025
            16  C8x C    10.6100  -18.4372
            17  C8y C     9.9315  -14.1325
            18  O2a O    18.1256  -17.3669
            19  C8x C     8.7911  -17.1212
            20  N5x N     9.2238  -18.4372
            21  X   Cl    8.7327  -13.4424
            22  C8y C    19.5177  -17.3728
            23  C8x C    20.2078  -18.5775
            24  C8x C    20.2195  -16.1737
            25  C8x C    21.5939  -18.5834
            26  C8x C    21.5998  -16.1795
            27  C8y C    22.2899  -17.3786
            28  N1y N    23.6701  -17.3845
            29  C1x C    24.3602  -18.5892
            30  C1x C    24.3662  -16.1912
            31  C1x C    25.7465  -18.5951
            32  C1x C    25.7523  -16.1912
            33  N1y N    26.4424  -17.3903
            34  C5a C    27.8287  -17.3262
            35  C1a C    28.5129  -18.6009
            36  O5a O    28.5246  -16.2029
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36    8  10 1
            37   13  17 2
            38   19  20 1
            39   26  27 1
            40   32  33 1
///
ENTRY       D10951                      Drug
NAME        Maralixibat (USAN)
FORMULA     C40H56N3O4S
EXACT_MASS  674.3992
MOL_WEIGHT  674.9553
REMARK      Chemical structure group: DG02832
            Product (DG02832): D10952<US>
EFFICACY    Hepatoprotectants, Sodium-bile acid cotransporter inhibitor
COMMENT     Treatment of cholestatic liver diseases
TARGET      SLC10A [HSA:6554 6555 8273 347051 201780 345274 84068] [KO:K14341 K14342 K14343 K14344 K14346 K14347]
DBLINKS     CAS: 716313-53-0
            PubChem: 342581803
ATOM        48
            1   C8y C    15.9600  -15.1200
            2   S2x S    14.8400  -14.2100
            3   C1x C    13.5100  -14.5600
            4   C1z C    12.8800  -15.8200
            5   C8y C    15.9600  -16.5200
            6   C1y C    13.5100  -17.0800
            7   C1y C    14.8400  -17.3600
            8   C8x C    17.1500  -17.2200
            9   C8y C    18.4100  -16.5200
            10  C8x C    18.4100  -15.1200
            11  C8x C    17.1500  -14.4200
            12  O3c O    15.8200  -13.1600
            13  O3c O    13.8600  -13.1600
            14  C1b C    11.8300  -14.7700
            15  C1b C    11.8300  -16.8000
            16  C1b C    10.5000  -15.1900
            17  C1b C     9.5200  -14.2100
            18  C1a C     8.1900  -14.5600
            19  C1b C    10.5000  -16.4500
            20  C1b C     9.5200  -17.4300
            21  C1a C     8.1900  -17.0800
            22  N1c N    19.6000  -17.2200
            23  C1a C    20.7900  -16.5200
            24  C1a C    19.6000  -18.6200
            25  O1a O    12.6000  -18.2000
            26  C8y C    14.8400  -18.7600
            27  C8x C    13.6276  -19.4600
            28  C8x C    13.6276  -20.8600
            29  C8y C    14.8400  -21.5600
            30  C8x C    16.0524  -20.8600
            31  C8x C    16.0524  -19.4600
            32  O2a O    14.8400  -22.9600
            33  C1b C    16.0524  -23.6600
            34  C8y C    17.2479  -22.9696
            35  C8x C    18.4353  -23.6551
            36  C8x C    19.6477  -22.9550
            37  C8y C    19.6476  -21.5550
            38  C8x C    18.4603  -20.8696
            39  C8x C    17.2479  -21.5696
            40  C1b C    20.8745  -20.8464
            41  N2y N    22.0819  -21.5434 #+
            42  C1x C    22.0824  -22.9596
            43  C1x C    23.2951  -23.6592
            44  N1y N    24.5073  -22.9587
            45  C1x C    24.5068  -21.5425
            46  C1x C    23.2941  -20.8429
            47  C1x C    23.4819  -21.5434
            48  C1x C    23.1073  -22.9587
BOND        53
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    2  12 2
            14    2  13 2
            15    4  14 1
            16    4  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26    6  25 1 #Up
            27    7  26 1 #Up
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
            43   37  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   41  46 1
            51   41  47 1
            52   44  48 1
            53   47  48 1
///
ENTRY       D10952                      Drug
NAME        Maralixibat chloride (USAN/INN);
            Livmarli (TN)
FORMULA     C40H56N3O4S. Cl
EXACT_MASS  709.368
MOL_WEIGHT  710.4083
REMARK      ATC code: A05AX04
            Chemical structure group: DG02832
            Product (DG02832): D10952<US>
EFFICACY    Hepatoprotectants, Bile acid transporter (ASBT/IBAT) inhibitor
  DISEASE   Alagille syndrome [DS:H00551]
COMMENT     Treatment of cholestatic liver disease
TARGET      SLC10A2 (ASBT, IBAT) [HSA:6555] [KO:K14342]
DBLINKS     CAS: 228113-66-4
            PubChem: 342581804
ATOM        49
            1   C8y C    18.2358  -12.9176
            2   S2x S    17.1182  -12.0095
            3   C1x C    15.7910  -12.3588
            4   C1z C    15.1624  -13.6161
            5   C8y C    18.2358  -14.3146
            6   C1y C    15.7910  -14.8734
            7   C1y C    17.1182  -15.1528
            8   C8x C    19.4232  -15.0131
            9   C8y C    20.6805  -14.3146
            10  C8x C    20.6805  -12.9176
            11  C8x C    19.4232  -12.2191
            12  O3c O    18.0961  -10.9618
            13  O3c O    16.1403  -10.9618
            14  C1b C    14.1146  -12.5683
            15  C1b C    14.1146  -14.5940
            16  C1b C    12.7875  -12.9874
            17  C1b C    11.8096  -12.0095
            18  C1a C    10.4824  -12.3588
            19  C1b C    12.7875  -14.2447
            20  C1b C    11.8096  -15.2226
            21  C1a C    10.4824  -14.8734
            22  N1c N    21.8680  -15.0131
            23  C1a C    23.0554  -14.3146
            24  C1a C    21.8680  -16.4101
            25  O1a O    14.8830  -15.9910
            26  C8y C    17.1182  -16.5498
            27  C8x C    15.9084  -17.2483
            28  C8x C    15.9084  -18.6453
            29  C8y C    17.1182  -19.3438
            30  C8x C    18.3280  -18.6453
            31  C8x C    18.3280  -17.2483
            32  O2a O    17.1182  -20.7408
            33  C1b C    18.3280  -21.4393
            34  C8y C    19.5209  -20.7504
            35  C8x C    20.7058  -21.4344
            36  C8x C    21.9156  -20.7358
            37  C8y C    21.9155  -19.3388
            38  C8x C    20.7307  -18.6549
            39  C8x C    19.5209  -19.3534
            40  C1b C    23.1397  -18.6317
            41  N2y N    24.3446  -19.3272 #+
            42  C1x C    24.3451  -20.7404
            43  C1x C    25.5552  -21.4385
            44  N1y N    26.7648  -20.7395
            45  C1x C    26.7643  -19.3263
            46  C1x C    25.5542  -18.6282
            47  C1x C    25.7416  -19.3272
            48  C1x C    25.3678  -20.7395
            49  X   Cl   28.7000  -17.0100 #-
BOND        53
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    2  12 2
            14    2  13 2
            15    4  14 1
            16    4  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26    6  25 1 #Up
            27    7  26 1 #Up
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   29  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
            43   37  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   45  46 1
            50   41  46 1
            51   41  47 1
            52   44  48 1
            53   47  48 1
///
ENTRY       D10953                      Drug
NAME        Mirvetuximab (USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VVKPGASVKI SCKASGYTFT GYFMNWVKQS PGQSLEWIGR IHPYDGDTFY
            NQKFQGKATL TVDKSSNTAH MELLSLTSED FAVYYCTRYD GSRAMDYWGQ GTTVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPG
            (Light chain)
            DIVLTQSPLS LAVSLGQPAI ISCKASQSVS FAGTSLMHWY HQKPGQQPRL LIYRASNLEA
            GVPDRFSGSG SKTDFTLTIS PVEAEDAATY YCQQSREYPY TFGGGTKLEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L218, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'218, H'262-H'322, H'368-H'426, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      FOLR1 [HSA:2348] [KO:K13649]
DBLINKS     CAS: 1453084-36-0
            PubChem: 350078326
///
ENTRY       D10954                      Drug
NAME        Mirvetuximab soravtansine (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      FOLR1 [HSA:2348] [KO:K13649]
DBLINKS     CAS: 1453084-37-1
            PubChem: 350078327
///
ENTRY       D10955                      Drug
NAME        Mongersen sodium (USAN)
FORMULA     C200H241N69O107P20S20. Na20
EXACT_MASS  7039.2658
MOL_WEIGHT  7044.0223
REMARK      Chemical structure group: DG02694
EFFICACY    Anti-inflammatory
COMMENT     Antisense oligonucleotide
            Treatment of inflammatory bowel disease
TARGET      SMAD7 [HSA:4092] [KO:K19631] (mRNA)
DBLINKS     CAS: 1443994-98-6
            PubChem: 342581805
///
ENTRY       D10956                      Drug
NAME        Mongersen (INN)
FORMULA     C200H261N69O107P20S20
EXACT_MASS  6599.6269
MOL_WEIGHT  6604.3857
REMARK      Chemical structure group: DG02694
EFFICACY    Anti-inflammatory
COMMENT     Antisense oligonucleotide
            Treatment of inflammatory bowel disease
TARGET      SMAD7 [HSA:4092] [KO:K19631] (mRNA)
DBLINKS     CAS: 1443994-46-4
            PubChem: 342581806
///
ENTRY       D10957                      Drug
NAME        Murepavadin (USAN/INN)
FORMULA     C73H112N22O16
EXACT_MASS  1552.8627
MOL_WEIGHT  1553.8082
EFFICACY    Antibacterial
COMMENT     Treatment of Pseudomonas aeruginosa infection
DBLINKS     CAS: 944252-63-5
            PubChem: 342581807
ATOM        111
            1   N1b N    17.3600  -14.0700
            2   C5a C    18.5500  -13.3700
            3   C1c C    19.8100  -14.0700
            4   N1b N    21.0000  -13.3700
            5   C5a C    22.1900  -14.0700
            6   C1c C    23.4500  -13.3700
            7   N1b N    24.6400  -14.0700
            8   C5a C    25.8300  -13.3700
            9   C1y C    27.0200  -14.0700
            10  N1y N    28.2800  -13.3700
            11  C5a C    28.2800  -11.9700
            12  O5a O    25.8300  -11.9700
            13  C1x C    27.3700  -15.4700
            14  C1x C    28.7700  -15.6100
            15  C1x C    29.3300  -14.2800
            16  C1y C    29.4700  -11.2700
            17  N1y N    29.4700   -9.8700
            18  C5a C    28.2800   -9.1700
            19  O5a O    27.0200  -11.2700
            20  C1x C    30.8000  -11.6900
            21  C1x C    31.6400  -10.5700
            22  C1x C    30.8000   -9.4500
            23  O5a O    27.0900   -9.8700
            24  C1c C    28.2800   -7.7700
            25  C1b C    29.4700   -7.0700
            26  O1a O    29.4700   -5.6700
            27  N1b N    27.0900   -7.0700
            28  C5a C    25.9000   -7.7700
            29  C1c C    24.6400   -7.0700
            30  N1b N    23.4500   -7.7700
            31  C5a C    22.2600   -7.0700
            32  C1c C    21.0000   -7.7700
            33  N1b N    19.8100   -7.0700
            34  C5a C    18.6200   -7.7700
            35  O5a O    25.9000   -9.1700
            36  C1c C    23.4500  -11.9700
            37  C1a C    24.6400  -11.2700
            38  O1a O    22.2600  -11.2700
            39  O5a O    22.1900  -15.4700
            40  O5a O    18.5500  -11.9700
            41  C1b C    19.8100  -15.4700
            42  C1a C    24.6400   -5.6700
            43  O5a O    22.2600   -5.6700
            44  C1b C    21.0000   -9.1700
            45  C1b C    22.1900   -9.8700
            46  N1a N    23.3800   -9.1700
            47  C1c C    17.4300   -7.0700
            48  N1b N    16.1700   -7.7700
            49  O5a O    18.6200   -9.1700
            50  C1b C    17.4300   -5.6700
            51  C1b C    18.6200   -4.9700
            52  N1a N    18.6200   -3.5700
            53  N1b N    11.4100  -16.1700
            54  C5a C    12.6000  -15.4700
            55  C1c C    13.8600  -16.1700
            56  O5a O    12.6000  -14.0700
            57  C1c C    10.2200  -15.4700
            58  C1b C     9.0300  -16.1700
            59  C5a C    10.2200  -14.0700
            60  C1b C     9.0300  -17.5700
            61  C1b C     7.8400  -18.2700
            62  N1b N     9.0300  -13.3700
            63  O5a O    11.4100  -13.3700
            64  C5a C    10.2200  -11.2700
            65  C1c C     9.0300  -11.9700
            66  O5a O    11.4100  -11.9700
            67  C1b C     7.8400  -11.2700
            68  C1b C     6.6500  -11.9700
            69  N1a N     5.4600  -11.2700
            70  N1b N    10.2200   -9.8700
            71  C1c C    11.4100   -9.1700
            72  C5a C    12.6000   -9.8700
            73  C1b C    11.4100   -7.7700
            74  C1b C    10.2200   -7.0700
            75  N1b N    13.7900   -9.1700
            76  C1c C    13.7900   -7.7700
            77  O5a O    12.6000  -11.2700
            78  C5a C    14.9800   -7.0700
            79  C1b C    12.6000   -7.0700
            80  O5a O    14.9800   -5.6700
            81  N1a N     9.0047   -7.7651
            82  C8y C    12.6000   -5.6700
            83  C8x C    13.7326   -4.8471
            84  N4x N    13.3000   -3.5156
            85  C8y C    11.9000   -3.5156
            86  C8y C    11.4674   -4.8471
            87  C8x C    10.9632   -2.4752
            88  C8x C     9.5938   -2.7663
            89  C8x C     9.1612   -4.0978
            90  C8x C    10.0980   -5.1382
            91  N1b N    15.0666  -15.4600
            92  C5a C    15.0551  -14.0700
            93  O5a O    13.8330  -13.3779
            94  C1c C    16.2579  -13.3622
            95  C1b C    13.8773  -17.5699
            96  C1c C    16.2579  -11.9622
            97  C1b C    17.4535  -11.2719
            98  C1a C    15.0356  -11.2563
            99  C1a C    17.4535   -9.8719
            100 C8y C    18.5976  -16.1700
            101 C8x C    17.3374  -15.6088
            102 N4x N    16.4143  -16.6339
            103 C8y C    17.1039  -17.8286
            104 C8y C    18.4532  -17.5419
            105 C8x C    16.6711  -19.1600
            106 C8x C    17.6078  -20.2005
            107 C8x C    18.9572  -19.9138
            108 C8x C    19.3899  -18.5824
            109 C1b C    12.6608  -18.2925
            110 N1a N    12.6781  -19.6700
            111 N1a N     7.8514  -19.6700
BOND        117
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    8  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   10  15 1
            16   11  16 1
            17   16  17 1
            18   17  18 1
            19   11  19 2
            20   16  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   18  23 2
            25   18  24 1
            26   24  25 1 #Up
            27   25  26 1
            28   24  27 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   28  35 2
            36   27  28 1
            37    6  36 1
            38   36  37 1
            39   36  38 1 #Down
            40    5  39 2
            41    2  40 2
            42    3  41 1 #Up
            43   29  42 1 #Up
            44   31  43 2
            45   32  44 1 #Down
            46   44  45 1
            47   45  46 1
            48   34  47 1
            49   47  48 1
            50   34  49 2
            51   47  50 1 #Up
            52   50  51 1
            53   51  52 1
            54   53  54 1
            55   54  55 1
            56   54  56 2
            57   53  57 1
            58   57  58 1 #Up
            59   57  59 1
            60   58  60 1
            61   60  61 1
            62   59  62 1
            63   59  63 2
            64   64  65 1
            65   62  65 1
            66   64  66 2
            67   65  67 1 #Down
            68   67  68 1
            69   68  69 1
            70   64  70 1
            71   70  71 1
            72   71  72 1
            73   71  73 1 #Up
            74   73  74 1
            75   72  75 1
            76   75  76 1
            77   72  77 2
            78   76  78 1
            79   76  79 1 #Up
            80   78  48 1
            81   78  80 2
            82   74  81 1
            83   79  82 1
            84   82  83 2
            85   83  84 1
            86   84  85 1
            87   85  86 2
            88   82  86 1
            89   85  87 1
            90   87  88 2
            91   88  89 1
            92   89  90 2
            93   86  90 1
            94   55  91 1
            95   91  92 1
            96   92  93 2
            97   92  94 1
            98   55  95 1 #Up
            99   94   1 1
            100  94  96 1
            101  96  97 1
            102  96  98 1 #Up
            103  97  99 1
            104  41 100 1
            105 100 101 2
            106 101 102 1
            107 102 103 1
            108 103 104 2
            109 100 104 1
            110 103 105 1
            111 105 106 2
            112 106 107 1
            113 107 108 2
            114 104 108 1
            115  95 109 1
            116 109 110 1
            117  61 111 1
///
ENTRY       D10958                      Drug
NAME        Naquotinib (USAN/INN)
FORMULA     C30H42N8O3
EXACT_MASS  562.338
MOL_WEIGHT  562.7063
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03112
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of advanced non-small cell lung cancer
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1448232-80-1
            PubChem: 342581808
            PDB-CCD: 8RC
ATOM        41
            1   C1x C    10.3417  -19.9937
            2   N1y N    10.3417  -18.5954
            3   C1x C     9.1532  -17.8963
            4   C1x C     7.8947  -18.5954
            5   N1y N     7.8947  -19.9937
            6   C1x C     9.1532  -20.6928
            7   C1a C     6.7062  -20.6928
            8   C1y C    11.5303  -17.8963
            9   C1x C    12.7188  -18.5954
            10  C1x C    13.9772  -17.8963
            11  N1y N    13.9772  -16.4980
            12  C1x C    12.7887  -15.7989
            13  C1x C    11.5303  -16.4980
            14  C8y C    15.1658  -15.7989
            15  C8x C    16.3543  -16.4980
            16  C8x C    17.6128  -15.7989
            17  C8y C    17.6128  -14.4006
            18  C8x C    16.4242  -13.7015
            19  C8x C    15.1658  -14.4006
            20  N1b N    18.8013  -13.7015
            21  C8y C    19.9898  -14.4006
            22  N5x N    19.9898  -15.7989
            23  C8y C    21.2483  -16.4980
            24  C8y C    22.4368  -15.7989
            25  N5x N    22.4368  -14.4006
            26  C8y C    21.2483  -13.7015
            27  C5a C    21.2483  -12.3032
            28  N1a N    22.5067  -11.6040
            29  O5a O    20.0597  -11.6040
            30  C1b C    23.6253  -16.4980
            31  C1a C    24.8139  -15.7989
            32  O2a O    21.2483  -17.8963
            33  C1y C    22.5067  -18.5954
            34  C1x C    23.8351  -18.1060
            35  N1y N    24.6740  -19.2247
            36  C1x C    23.9050  -20.3433
            37  C1x C    22.5067  -19.9937
            38  C5a C    26.0723  -19.2247
            39  O5a O    26.7715  -18.0361
            40  C2b C    26.7715  -20.4132
            41  C2a C    28.1697  -20.4132
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   24  30 1
            34   30  31 1
            35   23  32 1
            36   33  32 1 #Up
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   33  37 1
            42   35  38 1
            43   38  39 2
            44   38  40 1
            45   40  41 2
///
ENTRY       D10959                      Drug
NAME        Neflamapimod (USAN)
FORMULA     C19H9Cl2F2N3OS
EXACT_MASS  434.9811
MOL_WEIGHT  436.2621
EFFICACY    Anti-inflammatory, Mitogen-activated protein kinase inhibitor
TARGET      P38 [HSA:1432 5600 5603 6300] [KO:K04441]
DBLINKS     CAS: 209410-46-8
            PubChem: 342581809
            PDB-CCD: 52P
ATOM        28
            1   C8x C    14.2100  -15.3300
            2   C8y C    14.2100  -16.7300
            3   N5x N    15.4224  -17.4300
            4   N4y N    16.6349  -16.7300
            5   C8y C    16.6349  -15.3300
            6   C8x C    15.4224  -14.6300
            7   C8x C    17.8473  -17.4300
            8   N5x N    19.0597  -16.7300
            9   C8y C    19.0597  -15.3300
            10  C8y C    17.8473  -14.6300
            11  S2a S    12.9976  -17.4300
            12  C8y C    11.8021  -16.7396
            13  C8x C    11.8020  -15.3303
            14  C8x C    10.5896  -14.6303
            15  C8y C     9.3772  -15.3303
            16  C8x C     9.3772  -16.7397
            17  C8y C    10.5896  -17.4396
            18  X   F    10.5895  -18.8299
            19  X   F     8.1667  -14.6315
            20  O5x O    20.2573  -14.6385
            21  C8y C    17.8473  -13.2300
            22  C8y C    19.0618  -12.5288
            23  C8x C    19.0618  -11.1288
            24  C8x C    17.8493  -10.4288
            25  C8x C    16.6349  -11.1300
            26  C8y C    16.6349  -12.5300
            27  X   Cl   15.4414  -13.2193
            28  X   Cl   20.2583  -13.2198
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    2  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21   15  19 1
            22    9  20 2
            23   10  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   26  27 1
            31   22  28 1
///
ENTRY       D10960                      Drug
NAME        Nirogacestat (USAN/INN)
FORMULA     C27H41F2N5O
EXACT_MASS  489.3279
MOL_WEIGHT  489.6441
REMARK      Chemical structure group: DG03016
EFFICACY    Antineoplastic, gamma-Secretase inhibitor
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 1290543-63-3
            PubChem: 342581810
ATOM        35
            1   C8y C     7.7000  -15.4000
            2   C1x C     7.7000  -16.8000
            3   C1x C     8.8900  -17.5000
            4   C1y C    10.1500  -16.8000
            5   C1x C    10.1500  -15.4000
            6   C8y C     8.8900  -14.7000
            7   C8y C     8.8900  -13.3000
            8   C8x C     7.7000  -12.6000
            9   C8y C     6.5100  -13.3000
            10  C8x C     6.5100  -14.7000
            11  N1b N    11.3400  -17.5000
            12  C1c C    12.5300  -16.8000
            13  C5a C    13.7200  -17.5000
            14  N1b N    14.9800  -16.8000
            15  C8y C    16.1700  -17.5000
            16  C1b C    12.5300  -15.4000
            17  C1b C    13.7900  -14.7000
            18  C1a C    13.7900  -13.3000
            19  O5a O    13.7200  -18.9000
            20  N5x N    16.5900  -18.8300
            21  C8x C    17.9900  -18.8300
            22  N4y N    18.4100  -17.5000
            23  C8x C    17.2900  -16.6600
            24  C1d C    19.6224  -16.8000
            25  C1b C    20.8349  -17.5000
            26  N1b N    22.0473  -16.8000
            27  C1b C    23.2597  -17.5000
            28  C1d C    24.4722  -16.8000
            29  C1a C    25.6846  -17.5000
            30  C1a C    18.9224  -15.5876
            31  C1a C    20.3224  -15.5876
            32  C1a C    23.7722  -15.5876
            33  C1a C    25.1722  -15.5876
            34  X   F    10.1053  -12.6049
            35  X   F     5.2947  -12.6049
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    4  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   13  19 2
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  15 2
            25   15  20 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  30 1
            33   24  31 1
            34   28  32 1
            35   28  33 1
            36    7  34 1
            37    9  35 1
///
ENTRY       D10961                      Drug
NAME        Nivobotulinumtoxin A (USAN)
EFFICACY    Skeletal muscle relaxant
COMMENT     Treatment of glabellar lines and lateral canthal lines
DBLINKS     CAS: 1638949-86-6
            PubChem: 342581811
///
ENTRY       D10962                      Drug
NAME        Ofranergene obadenovec (USAN/INN)
EFFICACY    Antineoplastic, Angiogenesis modulating agent
DBLINKS     CAS: 1476737-24-2
            PubChem: 342581812
///
ENTRY       D10963                      Drug
NAME        Oleclumab (USAN)
EFFICACY    Antineoplastic, Anti-CD73 antibody
COMMENT     Monoclonal antibody
            Treatment of pancreatic and colorectal cancer
TARGET      NT5E (CD73) [HSA:4907] [KO:K19970]
DBLINKS     CAS: 1803176-05-7
            PubChem: 350078328
///
ENTRY       D10964                      Drug
NAME        Omaveloxolone (USAN/INN)
FORMULA     C33H44F2N2O3
EXACT_MASS  554.332
MOL_WEIGHT  554.7109
EFFICACY    Anti-inflammatory, Nuclear factor erythroid 2-related factor 2 stimulant
COMMENT     Treatment of conditions involving oxidative stress and inflammation
TARGET      NFE2L2 [HSA:4780] [KO:K05638]
DBLINKS     CAS: 1474034-05-3
            PubChem: 342581813
ATOM        40
            1   C2y C    14.3530  -17.6122
            2   C5x C    14.3530  -19.0181
            3   C1z C    15.5705  -19.7211
            4   C1y C    16.7882  -19.0181
            5   C1z C    16.7882  -17.6122
            6   C2x C    15.5705  -16.9092
            7   C1x C    18.0057  -19.7211
            8   C1x C    19.2233  -19.0181
            9   C1z C    19.2233  -17.6122
            10  C2y C    18.0057  -16.9092
            11  C1z C    20.4409  -16.9092
            12  C1y C    20.4409  -15.5033
            13  C5x C    19.2233  -14.8003
            14  C2x C    18.0057  -15.5033
            15  C1x C    21.6584  -17.6122
            16  C1x C    22.8760  -16.9092
            17  C1z C    22.8760  -15.5033
            18  C1y C    21.6584  -14.8003
            19  C1x C    24.0936  -14.8003
            20  C1x C    24.0936  -13.3944
            21  C1z C    22.8760  -12.6914
            22  C1x C    21.6584  -13.3944
            23  C1a C    22.1730  -11.4739
            24  C1a C    23.5789  -11.4739
            25  N1b N    24.0936  -16.2062
            26  C1a C    19.2233  -16.4874
            27  C1a C    20.4409  -18.3151
            28  C1a C    16.7882  -16.2062
            29  O5x O    19.2233  -13.3944
            30  O5x O    13.1355  -19.7211
            31  C3b C    13.1355  -16.9092
            32  N3a N    11.9178  -16.2062
            33  C1a C    14.8676  -20.9386
            34  C1a C    16.2735  -20.9386
            35  C5a C    25.2924  -15.5400
            36  C1d C    26.5049  -16.2400
            37  C1a C    27.7173  -15.5400
            38  O5a O    25.3039  -14.1404
            39  X   F    25.8049  -17.4524
            40  X   F    27.2049  -17.4524
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1
            28   21  24 1
            29   17  25 1 #Up
            30    9  26 1 #Up
            31   11  27 1 #Down
            32    5  28 1 #Up
            33   13  29 2
            34    2  30 2
            35    1  31 1
            36   31  32 3
            37    3  33 1
            38    3  34 1
            39   25  35 1
            40   35  36 1
            41   36  37 1
            42   35  38 2
            43   36  39 1
            44   36  40 1
///
ENTRY       D10965                      Drug
NAME        Omidenepag (USAN/INN)
FORMULA     C23H22N6O4S
EXACT_MASS  478.1423
MOL_WEIGHT  478.5236
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EX06
            Chemical structure group: DG02831
            Product (DG02831): D10966<JP>
EFFICACY    Antiglaucoma, Prostaglandin E2 receptor agonist
COMMENT     Treatment of open-angle glaucoma and ocular hypertension
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     CAS: 1187451-41-7
            PubChem: 342581814
ATOM        34
            1   C8x C    13.9307  -13.0205
            2   C8x C    13.9307  -14.4206
            3   C8y C    15.1432  -15.1206
            4   N5x N    16.3558  -14.4206
            5   C8y C    16.3558  -13.0205
            6   C8x C    15.1432  -12.3205
            7   C1b C    15.1432  -16.5205
            8   N1c N    16.3389  -17.2110
            9   C1b C    17.5261  -16.5255
            10  S4a S    16.3391  -18.6205
            11  C8y C    18.7176  -17.2136
            12  C8x C    18.7176  -18.6205
            13  C8x C    19.9301  -19.3206
            14  C8y C    21.1427  -18.6205
            15  C8x C    21.1427  -17.2135
            16  C8x C    19.9301  -16.5134
            17  N4y N    22.3541  -19.3200
            18  C8x C    22.5003  -20.7108
            19  C8x C    23.8681  -21.0015
            20  C8x C    24.5674  -19.7904
            21  N5x N    23.6316  -18.7513
            22  C8y C    15.1055  -19.3331
            23  C8x C    13.8992  -18.6368
            24  N5x N    12.6867  -19.3371
            25  C8x C    12.6869  -20.7372
            26  C8x C    13.8932  -21.4334
            27  C8x C    15.1057  -20.7332
            28  N1b N    17.5933  -12.3205
            29  C1b C    18.8059  -13.0205
            30  C6a C    20.0184  -12.3205
            31  O6a O    21.2309  -13.0205
            32  O6a O    20.0184  -10.9204
            33  O3c O    17.7391  -18.6205
            34  O3c O    17.0391  -19.8331
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   10  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31    5  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   10  33 2
            37   10  34 2
///
ENTRY       D10966                      Drug
NAME        Omidenepag isopropyl (JAN);
            Eybelis (TN)
FORMULA     C26H28N6O4S
EXACT_MASS  520.1893
MOL_WEIGHT  520.6033
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      Therapeutic category: 1319
            ATC code: S01EX06
            Chemical structure group: DG02831
            Product (DG02831): D10966<JP>
EFFICACY    Antiglaucoma, Prostaglandin E2 receptor agonist
TARGET      PTGER2 [HSA:5732] [KO:K04259]
INTERACTION  
DBLINKS     CAS: 1187451-19-9
            PubChem: 342581815
ATOM        37
            1   C8x C    13.9307  -13.0205
            2   C8x C    13.9307  -14.4206
            3   C8y C    15.1432  -15.1206
            4   N5x N    16.3558  -14.4206
            5   C8y C    16.3558  -13.0205
            6   C8x C    15.1432  -12.3205
            7   C1b C    15.1432  -16.5205
            8   N1c N    16.3389  -17.2110
            9   C1b C    17.5261  -16.5255
            10  S4a S    16.3391  -18.6205
            11  C8y C    18.7176  -17.2136
            12  C8x C    18.7176  -18.6205
            13  C8x C    19.9301  -19.3206
            14  C8y C    21.1427  -18.6205
            15  C8x C    21.1427  -17.2135
            16  C8x C    19.9301  -16.5134
            17  N4y N    22.3541  -19.3200
            18  C8x C    22.5003  -20.7108
            19  C8x C    23.8681  -21.0015
            20  C8x C    24.5674  -19.7904
            21  N5x N    23.6316  -18.7513
            22  C8y C    15.1055  -19.3331
            23  C8x C    13.8992  -18.6368
            24  N5x N    12.6867  -19.3371
            25  C8x C    12.6869  -20.7372
            26  C8x C    13.8932  -21.4334
            27  C8x C    15.1057  -20.7332
            28  N1b N    17.5933  -12.3205
            29  C1b C    18.8059  -13.0205
            30  C7a C    20.0184  -12.3205
            31  O7a O    21.2309  -13.0205
            32  C1c C    22.4434  -12.3205
            33  O6a O    20.0184  -10.9204
            34  C1a C    23.6766  -13.0327
            35  C1a C    22.4435  -10.9207
            36  O3c O    17.7391  -18.6205
            37  O3c O    17.0391  -19.8331
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   10  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31    5  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   30  33 2
            37   32  34 1
            38   32  35 1
            39   10  36 2
            40   10  37 2
///
ENTRY       D10967                      Drug
NAME        Ozanimod hydrochloride (JAN/USAN);
            Zeposia (TN)
FORMULA     C23H24N4O3. HCl
EXACT_MASS  440.1615
MOL_WEIGHT  440.9226
REMARK      ATC code: L04AA38
            Chemical structure group: DG02827
            Product (DG02827): D10967<US>
EFFICACY    Anti-ulcerative, Sphingosine-1-phosphate receptor modulator
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Treatment of relapsing multiple sclerosis, ulcerative colitis
TARGET      S1PR [HSA:1901 9294 1903 8698 53637] [KO:K04288 K04292 K04290 K04293 K04295]
INTERACTION  
DBLINKS     CAS: 1618636-37-5
            PubChem: 342581816
ATOM        31
            1   C8x C    13.0334  -14.9288
            2   C8y C    13.0334  -16.3306
            3   C8y C    14.2474  -17.0316
            4   C8x C    15.4614  -16.3306
            5   C8y C    15.4614  -14.9288
            6   C8x C    14.2474  -14.2279
            7   C3b C    14.2474  -18.4334
            8   N3a N    14.2474  -19.8352
            9   O2a O    11.8194  -17.0316
            10  C1c C    10.6224  -16.3403
            11  C1a C     9.4335  -17.0266
            12  C1a C    10.6223  -14.9291
            13  C8y C    16.6941  -14.2169
            14  N5x N    17.9654  -14.7828
            15  C8y C    18.8965  -13.7486
            16  N5x N    18.2007  -12.5436
            17  O2x O    16.8395  -12.8329
            18  C8y C    20.2983  -13.7486
            19  C8y C    21.0003  -14.9646
            20  C8y C    22.4021  -14.9646
            21  C8x C    23.1030  -13.7506
            22  C8x C    22.4011  -12.5346
            23  C8x C    20.9993  -12.5346
            24  C1x C    20.5670  -16.2977
            25  C1x C    21.7011  -17.1218
            26  C1y C    22.8353  -16.2978
            27  N1b N    24.1877  -16.7369
            28  C1b C    25.3918  -16.0503
            29  C1b C    26.6058  -16.7512
            30  O1a O    27.8198  -16.0503
            31  X   Cl   18.8300  -19.3900
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 3
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13    5  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   13  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   26  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   29  30 1
///
ENTRY       D10968                      Drug
NAME        Ozanimod (USAN/INN)
FORMULA     C23H24N4O3
EXACT_MASS  404.1848
MOL_WEIGHT  404.4617
REMARK      ATC code: L04AA38
            Chemical structure group: DG02827
            Product (DG02827): D10967<US>
EFFICACY    Anti-ulcerative, Sphingosine-1-phosphate receptor modulator
COMMENT     Treatment of relapsing multiple sclerosis, ulcerative colitis
TARGET      S1PR [HSA:1901 9294 1903 8698 53637] [KO:K04288 K04292 K04290 K04293 K04295]
INTERACTION  
DBLINKS     CAS: 1306760-87-1
            PubChem: 342581817
            PDB-CCD: JEU
ATOM        30
            1   C8x C    10.3600  -14.5600
            2   C8y C    10.3600  -15.9600
            3   C8y C    11.5724  -16.6600
            4   C8x C    12.7849  -15.9600
            5   C8y C    12.7849  -14.5600
            6   C8x C    11.5724  -13.8600
            7   C3b C    11.5724  -18.0600
            8   N3a N    11.5724  -19.4600
            9   O2a O     9.1476  -16.6600
            10  C1c C     7.9521  -15.9696
            11  C1a C     6.7647  -16.6551
            12  C1a C     7.9520  -14.5603
            13  C8y C    14.0160  -13.8490
            14  N5x N    15.2856  -14.4142
            15  C8y C    16.2155  -13.3813
            16  N5x N    15.5206  -12.1778
            17  O2x O    14.1612  -12.4668
            18  C8y C    17.6155  -13.3813
            19  C8y C    18.3166  -14.5957
            20  C8y C    19.7166  -14.5957
            21  C8x C    20.4166  -13.3833
            22  C8x C    19.7156  -12.1689
            23  C8x C    18.3156  -12.1689
            24  C1x C    17.8839  -15.9271
            25  C1x C    19.0165  -16.7501
            26  C1y C    20.1492  -15.9272
            27  N1b N    21.4999  -16.3657
            28  C1b C    22.7024  -15.6800
            29  C1b C    23.9149  -16.3800
            30  O1a O    25.1273  -15.6800
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 3
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13    5  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   13  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   20  26 1
            30   26  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   29  30 1
///
ENTRY       D10969                      Drug
NAME        Pamrevlumab (USAN/INN)
SEQUENCE    (Heavy chain)
            EGQLVQSGGG LVHPGGSLRL SCAGSGFTFS SYGMHWVRQA PGKGLEWVSG IGTGGGTYST
            DSVKGRFTIS RDNAKNSLYL QMNSLRAEDM AVYYCARGDY YGSGSFFDCW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIS SWLAWYQQKP EKAPKSLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YNSYPPTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'95, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antifibrotic, Antineoplastic, Connective tissue growth factor inhibitor
COMMENT     Monoclonal antibody
TARGET      CTGF [HSA:1490] [KO:K06827]
DBLINKS     CAS: 946415-13-0
            PubChem: 350078329
///
ENTRY       D10970                      Drug
NAME        Pegapamodutide (USAN)
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
COMMENT     Treatment of diabetes and obesity
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 1492924-65-8
            PubChem: 342581818
///
ENTRY       D10971                      Drug
NAME        Piclidenoson (USAN/INN)
FORMULA     C18H19IN6O4
EXACT_MASS  510.0512
MOL_WEIGHT  510.2857
EFFICACY    Anti-inflammatory, Adenosine A3 receptor agonist
COMMENT     Treatment of dry eye, psoriasis, glaucoma, rheumatoid arthritis and osteoarthritis of the knee
TARGET      ADORA3 [HSA:140] [KO:K04268]
DBLINKS     CAS: 152918-18-8
            PubChem: 342581819
ATOM        29
            1   N4y N    18.8754  -15.3680
            2   C8y C    19.8711  -16.1990
            3   C1y C    17.5786  -15.7847
            4   C8x C    19.4773  -14.0122
            5   C8y C    21.1871  -15.4068
            6   N5x N    19.8747  -17.6311
            7   O2x O    16.4345  -14.9339
            8   C1y C    17.1503  -17.0403
            9   N5x N    20.9256  -14.1513
            10  C8y C    22.3871  -16.0712
            11  C8x C    21.1410  -18.3426
            12  C1y C    15.3314  -15.7260
            13  C1y C    15.7598  -17.0403
            14  O1a O    17.5610  -18.3780
            15  N5x N    22.4140  -17.5701
            16  N1b N    23.5665  -15.3547
            17  O1a O    15.3137  -18.3722
            18  C5a C    14.0139  -15.2945
            19  N1b N    12.7920  -15.9692
            20  O5a O    13.9715  -13.9018
            21  C1a C    11.5874  -15.2431
            22  C1b C    24.8014  -16.0317
            23  C8y C    25.9908  -15.3272
            24  C8x C    27.2033  -16.0272
            25  C8y C    28.4157  -15.3272
            26  C8x C    28.4157  -13.9272
            27  C8x C    27.2033  -13.2272
            28  C8x C    25.9908  -13.9272
            29  X   I    29.6326  -16.0298
BOND        32
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   13  17 1 #Down
            17    5   9 1
            18   11  15 1
            19   12  13 1
            20   12  18 1 #Up
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   16  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   25  29 1
///
ENTRY       D10972                      Drug
NAME        Plozalizumab (USAN/INN)
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS AYAMNWVRQA PGKGLEWVGR IRTKNNNYAT
            YYADSVKDRF TISRDDSKNT LYLQMNSLKT EDTAVYYCTT FYGNGVWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELAGAPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSRDELTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCKSSQSLL DSDGKTFLNW FQQRPGQSPR RLIYLVSKLD
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCWQGTHFP YTFGQGTRLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H98, H144-H200, H220-L219, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'98, H'144-H'200, H'220-L'219, H'261-H'321, H'367-H'425, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Antineoplastic, C-C chemokine receptor (CCR) antagonist
COMMENT     Monoclonal antibody
            Treatment of diabetic nephropathy and arteriovenous graft patency
TARGET      CCR2 (CD192) [HSA:729230] [KO:K04177]
DBLINKS     CAS: 1610761-46-0
            PubChem: 350078330
///
ENTRY       D10973                      Drug
NAME        Padeliporfin (USAN/INN)
FORMULA     C37H41N5O9S. Pd
EXACT_MASS  837.166
MOL_WEIGHT  838.2345
REMARK      ATC code: L01XD07
EFFICACY    Antineoplastic, Photosensitizer
COMMENT     Treatment of prostate cancer
INTERACTION  
DBLINKS     CAS: 759457-82-4
            PubChem: 350078331
ATOM        53
            1   C8y C    15.4000  -13.2300
            2   N5x N    17.7800  -14.7000
            3   C8y C    17.7800  -13.2300
            4   C8x C    16.6600  -12.6000
            5   N4x N    17.7800  -17.1500 #-
            6   C8y C    19.1800  -17.1500
            7   C8y C    19.9500  -15.9600
            8   C8y C    19.1800  -14.7000
            9   C8y C    14.0000  -14.7000
            10  C8x C    13.2300  -15.9600
            11  C8y C    14.0000  -17.1500
            12  N5x N    15.4000  -17.1500
            13  C8y C    15.4000  -18.4800
            14  C8x C    16.6600  -19.2500
            15  C8y C    17.7800  -18.4800
            16  C8y C    13.2300  -13.5100
            17  C8y C    14.2100  -12.6000
            18  C1y C    19.0400  -12.6000
            19  C1y C    19.9500  -13.5100
            20  C1y C    13.2300  -18.3400
            21  C1y C    14.2100  -19.2500
            22  C8y C    19.0400  -19.2500
            23  C8y C    19.9500  -18.3400
            24  C1a C    11.9000  -18.4800
            25  C1b C    14.0000  -20.6500
            26  C1a C    19.2500  -20.6500
            27  C5a C    11.9000  -13.2300
            28  C1a C    14.0000  -11.2000
            29  C1a C    19.2500  -11.1300
            30  C5a C    21.1400  -19.0400
            31  N1b N    22.4000  -18.3400
            32  C1b C    23.6600  -19.0400
            33  C1b C    24.8500  -18.3400
            34  C1b C    21.1400  -12.7400
            35  C1b C    22.4000  -13.5100
            36  C6a C    23.6600  -12.7400
            37  O6a O    24.8500  -13.5100 #-
            38  O6a O    23.6600  -11.3400
            39  C1a C    12.6000  -21.2100
            40  C1a C    10.9200  -14.4900
            41  N4x N    15.4700  -14.7000 #-
            42  O5a O    11.4100  -11.9000
            43  O5a O    21.1400  -20.4400
            44  S4a S    26.1100  -19.0400
            45  O1d O    27.3000  -18.2700 #-
            46  O1d O    25.0600  -20.0200
            47  O1d O    27.0900  -20.0200
            48  C1b C    21.1400  -15.2600
            49  C7a C    22.3300  -15.9600
            50  O7a O    23.5200  -15.2600
            51  O6a O    22.3300  -17.3600
            52  C1a C    24.7100  -15.9600
            53  Z   Pd   16.2133  -15.9318 #2+
BOND        56
            1     2   3 1
            2     3   4 2
            3     1   4 1
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     2   8 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15   5 1
            15    9  16 2
            16    1  17 2
            17   17  16 1
            18    3  18 1
            19    8  19 1
            20   18  19 1
            21   11  20 1
            22   13  21 1
            23   20  21 1
            24   15  22 1
            25    6  23 1
            26   23  22 2
            27   20  24 1 #Up
            28   21  25 1 #Down
            29   22  26 1
            30   16  27 1
            31   17  28 1
            32   18  29 1 #Up
            33   23  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   19  34 1 #Down
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42   25  39 1
            43   27  40 1
            44    9  41 1
            45    1  41 1
            46   27  42 2
            47   30  43 2
            48   33  44 1
            49   44  45 1
            50   44  46 2
            51   44  47 2
            52   48  49 1
            53   48   7 1
            54   49  50 1
            55   49  51 2
            56   50  52 1
///
ENTRY       D10974                      Drug
NAME        Porgaviximab (USAN)
SEQUENCE    (Heavy chain)
            EVQLQESGGG LMQPGGSMKL SCVASGFTFS NYWMNWVRQS PEKGLEWVAE IRLKSNNYAT
            HYAESVKGRF TISRDDSKRS VYLQMNTLRA EDTGIYYCTR GNGNYRAMDY WGQGTSVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIQMTQSPAS LSVSVGETVS ITCRASENIY SSLAWYQQKQ GKSPQLLVYS ATILADGVPS
            RFSGSGSGTQ YSLKINSLQS EDFGTYYCQH FWGTPYTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H98, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'98, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiviral, Immunostimulant
COMMENT     Monoclonal antibody
TARGET      Ebolavirus envelope glycoprotein [KO:K24534]
DBLINKS     CAS: 1792982-55-8
            PubChem: 350078332
///
ENTRY       D10975                      Drug
NAME        Ranevetmab (USAN/INN)
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCVASGFSLT NNNVNWVRQA PGKGLEWVGG VWAGGATDYN
            SALKSRFTIS RDNAKNTVFL QMHSLRSEDT AVYYCARDGG YSSSTLYAMD AWGQGTSVTV
            SSASTTAPSV FPLAPSCGST SGSTVALACL VSGYFPEPVT VSWNSGSLTS GVHTFPSVLQ
            SSGLHSLSSM VTVPSSRWPS ETFTCNVVHP ASNTKVDKPV FNECRCTDTP PCPVPEPLGG
            PSVLIFPPKP KDILRITRTP EVTCVVLDLG REDPEVQISW FVDGKEVHTA KTQSREQQFN
            GTYRVVSVLP IEHQDWLTGK EFKCRVNHID LPSPIERTIS KARGRAHKPS VYVLPPSPKE
            LSSSDTVSIT CLIKDFYPPD IDVEWQSNGQ QEPERKHRMT PPQLDEDGSY FLYSKLSVDK
            SRWQQGDPFT CAVMHETLQN HYTDLSLSHS PGK
            (Light chain)
            DIVMTQSPAS LSLSQGETVT ITCRASEDIY NALAWYQQKP GQAPKLLIYN TDTLHTGVPS
            RFSGSGSGTD FSLTISSLEP EDVAVYYCQH YFHYPRTFGQ GTKVELKRND AQPAVYLFQP
            SPDQLHTGSA SVVCLLNSFY PKDINVKWKV DGVIQDTGIQ ESVTEQDKDS TYSLSSTLTM
            SSTEYLSHEL YSCEITHKSL PSTLIKSFQR SECQRVD
            (Disulfide bridge: H22-H95, H149-H205, H224-L213, H226-H'226, H232-H'232, H264-H324, H371-H431, H'22-H'95, H'149-H'205, H'224-L'213, H'264-H'324, H'371-H'431, L23-L88, L134-L193, L'23-L'88, L'134-L'193)
  TYPE      Peptide
EFFICACY    Anti-inflammatory
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1632282-27-9
            PubChem: 350078333
///
ENTRY       D10976                      Drug
NAME        Recanaclotide (USAN/INN)
FORMULA     C45H71N14O20PS6
EXACT_MASS  1350.3031
MOL_WEIGHT  1351.4908
EFFICACY    Anti-ulcerative, Enterotoxin receptor agonist
TARGET      GUCY2C [HSA:2984] [KO:K12320]
DBLINKS     CAS: 1667762-62-0
            PubChem: 342581820
ATOM        86
            1   O2b O     6.3000  -13.6500
            2   C1b C     7.5600  -12.9500
            3   C1y C     8.7500  -13.6500
            4   N1x N     9.9400  -12.9500
            5   C5x C    11.2000  -13.6500
            6   C1y C    12.3900  -12.9500
            7   N1x N    13.5800  -13.6500
            8   C5x C    14.8400  -12.9500
            9   C1y C    16.0300  -13.6500
            10  C1x C    17.2200  -12.9500
            11  S3x S    18.4800  -13.6500
            12  S3x S    18.4800  -15.0500
            13  C1x C    17.2900  -15.7500
            14  C1y C    17.2900  -17.1500
            15  N1x N    16.1000  -17.8500
            16  C5x C    14.8400  -17.1500
            17  C1y C    13.6500  -17.8500
            18  N1x N    12.4600  -17.1500
            19  C5x C    11.2000  -17.8500
            20  C1y C    10.0100  -17.1500
            21  C1b C     8.8200  -17.8500
            22  O5x O    14.8400  -15.7500
            23  C1b C    13.6500  -21.9100
            24  O5x O    11.2000  -19.1800
            25  N1x N    10.0100  -15.7500
            26  C5x C     8.7500  -15.0500
            27  O5x O    11.2000  -14.8400
            28  C1b C    12.3900  -11.5500
            29  O5x O    14.8400  -11.5500
            30  N1a N    16.0300  -14.8400
            31  S3a S    13.5800  -10.8500
            32  C5a C    18.4800  -17.8500
            33  N1b N    19.7400  -17.1500
            34  C1c C    20.9300  -17.8500
            35  C5a C    22.1200  -17.1500
            36  N1y N    23.3800  -17.8500
            37  O5a O    18.4800  -19.2500
            38  O5x O     7.6300  -15.7500
            39  O5a O    22.1200  -15.7500
            40  C1x C    23.3800  -19.2500
            41  C1x C    24.7100  -19.6700
            42  C1x C    25.4800  -18.5500
            43  C1y C    24.7100  -17.4300
            44  C5a C    25.1300  -16.1000
            45  O5a O    26.5300  -15.8200
            46  N1b N    24.2200  -15.0500
            47  C1c C    24.2200  -13.6500
            48  C5a C    25.4100  -12.9500
            49  C1a C    23.0300  -12.9500
            50  O5a O    26.6000  -13.6500
            51  N1b N    25.4100  -11.5500
            52  C1c C    24.2200  -10.8500
            53  C1b C    23.0300  -11.5500
            54  C5a C    24.2200   -9.4500
            55  S3a S    21.9100  -10.8500
            56  N1b N    25.4100   -8.7500
            57  C1c C    26.6000   -9.4500
            58  O5a O    23.0300   -8.7500
            59  C5a C    26.6000  -10.8500
            60  N1b N    27.8600  -11.5500
            61  C1b C    27.8600  -12.9500
            62  C1c C    27.7900   -8.7500
            63  O1a O    28.9800   -9.4500
            64  C1a C    27.7900   -7.3500
            65  S3a S    14.8400  -22.6100
            66  S3a S    25.0600  -22.6100
            67  C5a C    29.0500  -13.6500
            68  N1b N    29.0500  -19.8800
            69  O5a O    27.8600  -10.1500
            70  C1b C    20.3700  -19.2500
            71  C5a C    21.0700  -20.4400
            72  O5a O    22.4000  -20.4400
            73  N1a N    20.3000  -21.7000
            74  O5a O    30.2400  -12.9500
            75  C1c C    27.5800  -21.0000
            76  C1b C    26.1800  -21.0000
            77  C6a C    28.2800  -22.1900
            78  O6a O    29.6800  -22.1900
            79  O6a O    27.5800  -23.3800
            80  P1b P     4.9000  -13.6500
            81  O1c O     4.9000  -12.2500
            82  O1c O     4.9000  -15.0500
            83  O1c O     3.5000  -13.6500
            84  C1c C     8.8314  -19.2500
            85  C1a C    10.0408  -19.9352
            86  C1a C     7.6162  -19.9648
BOND        89
            1     1   2 1
            2     3   2 1 #Down
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   14  13 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  22 2
            22   17  23 1
            23   19  24 2
            24   20  25 1 #Down
            25   25  26 1
            26   26   3 1
            27    5  27 2
            28    6  28 1 #Down
            29    8  29 2
            30    9  30 1 #Down
            31   28  31 1
            32   14  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   32  37 2
            38   26  38 2
            39   35  39 2
            40   36  40 1
            41   40  41 1
            42   41  42 1
            43   42  43 1
            44   43  36 1
            45   43  44 1 #Down
            46   44  45 2
            47   44  46 1
            48   46  47 1
            49   47  48 1
            50   47  49 1 #Up
            51   48  50 2
            52   48  51 1
            53   52  51 1 #Up
            54   52  53 1
            55   52  54 1
            56   31  55 1
            57   54  56 1
            58   56  57 1
            59   54  58 2
            60   57  59 1
            61   59  60 1
            62   60  61 1
            63   57  62 1
            64   62  63 1 #Up
            65   62  64 1
            66   23  65 1
            67   65  66 1
            68   61  67 1
            69   67  68 1
            70   55  53 1
            71   59  69 2
            72   34  70 1 #Down
            73   70  71 1
            74   71  72 2
            75   71  73 1
            76   67  74 2
            77   75  68 1
            78   75  76 1
            79   76  66 1
            80   75  77 1
            81   77  78 1
            82   77  79 2
            83    1  80 1
            84   80  81 2
            85   80  82 1
            86   80  83 1
            87   21  84 1
            88   84  85 1
            89   84  86 1
///
ENTRY       D10977                      Drug
NAME        Remetinostat (USAN/INN)
FORMULA     C16H21NO6
EXACT_MASS  323.1369
MOL_WEIGHT  323.341
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
COMMENT     Treatment of early-stage cutaneous T-cell lymphoma
TARGET      HDAC [HSA:3065 3066 8841 9759 10014 10013 51564 55869 9734 83933 79885] [KO:K06067 K11404 K11406 K11407 K11408 K11405 K11409 K18671 K11418]
DBLINKS     CAS: 946150-57-8
            PubChem: 342581821
ATOM        23
            1   O7a O    14.7700  -12.3200
            2   C7a C    15.9824  -13.0200
            3   C1b C    17.1949  -12.3200
            4   C1b C    18.4073  -13.0200
            5   C1b C    19.6197  -12.3200
            6   C1b C    20.8322  -13.0200
            7   C1b C    22.0446  -12.3200
            8   C1b C    23.2570  -13.0200
            9   C5a C    24.4695  -12.3200
            10  N1b N    25.6819  -13.0200
            11  O1b O    26.8944  -12.3200
            12  C8y C    13.5576  -13.0200
            13  C8x C    12.3621  -12.3296
            14  C8x C    11.1496  -13.0295
            15  C8y C    11.1494  -14.4295
            16  C8x C    12.3449  -15.1199
            17  C8x C    13.5574  -14.4200
            18  C7a C     9.9266  -15.1354
            19  O7a O     8.7177  -14.4374
            20  O6a O     9.9267  -16.5199
            21  C1a C     7.5370  -15.1190
            22  O6a O    15.9824  -14.4198
            23  O5a O    24.4695  -10.9203
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   12  17 1
            18   15  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22    2  22 2
            23    9  23 2
///
ENTRY       D10978                      Drug
NAME        Revefenacin (USAN/INN);
            Yupelri (TN)
FORMULA     C35H43N5O4
EXACT_MASS  597.3315
MOL_WEIGHT  597.747
REMARK      ATC code: R03BB08
            Product: D10978<US>
EFFICACY    Antiasthmatic, Muscarinic acetylcholine receptor antagonist
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Treatment of chronic obstructive pulmonary disease
TARGET      CHRM3 [HSA:1131] [KO:K04131]
DBLINKS     CAS: 864750-70-9
            PubChem: 342581822
ATOM        44
            1   C8x C    11.5500  -10.5000
            2   C8x C    11.5500  -11.9000
            3   C8y C    12.7624  -12.6000
            4   C8x C    13.9749  -11.9000
            5   C8x C    13.9749  -10.5000
            6   C8x C    12.7624   -9.8000
            7   C8y C    12.7624  -13.9998
            8   C8x C    11.5332  -14.7097
            9   C8x C    11.5334  -16.1097
            10  C8x C    12.7459  -16.8096
            11  C8x C    13.9751  -16.0997
            12  C8y C    13.9749  -14.6997
            13  N1b N    15.2124  -14.0000
            14  C7a C    16.4249  -14.7000
            15  O7a O    17.6373  -14.0000
            16  C1y C    18.8497  -14.7000
            17  C1x C    18.8497  -16.0999
            18  C1x C    20.0622  -16.7999
            19  N1y N    21.2746  -16.0999
            20  C1x C    21.2746  -14.7000
            21  C1x C    20.0622  -14.0000
            22  C1b C    22.4911  -16.8022
            23  C1b C    23.6886  -16.1107
            24  N1c N    23.6886  -14.7107
            25  C5a C    24.8839  -14.0202
            26  C8y C    26.0623  -14.7002
            27  C8x C    26.0627  -16.0998
            28  C8x C    27.2753  -16.7995
            29  C8y C    28.4875  -16.0992
            30  C8x C    28.4872  -14.6996
            31  C8x C    27.2746  -13.9999
            32  C1b C    29.7023  -16.8002
            33  N1y N    30.8978  -16.1094
            34  C1x C    32.0855  -16.7947
            35  C1x C    33.2977  -16.0944
            36  C1y C    33.2974  -14.6944
            37  C1x C    32.1097  -14.0091
            38  C1x C    30.8974  -14.7094
            39  C5a C    34.5240  -13.9855
            40  N1a N    35.7323  -14.6826
            41  O5a O    34.5233  -12.6001
            42  O5a O    24.8840  -12.6004
            43  C1a C    22.4500  -13.9957
            44  O6a O    16.4249  -16.0998
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  38 1
            43   36  39 1
            44   39  40 1
            45   39  41 2
            46   25  42 2
            47   24  43 1
            48   14  44 2
///
ENTRY       D10979                      Drug
NAME        Ribociclib succinate (USAN);
            Kisqali (TN)
FORMULA     C23H30N8O. C4H6O4
EXACT_MASS  552.2809
MOL_WEIGHT  552.6253
CLASS       Antineoplastic
             DG03138  CDK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EF02
            Chemical structure group: DG02084
            Product (DG02084): D10979<US>
            Product (mixture): D11068<US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
  DISEASE   Breast cancer (HR-positive, HER2-negative) [DS:H00031]
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1374639-75-4
            PubChem: 342581823
ATOM        40
            1   N5x N    18.4296  -14.9311
            2   C8y C    18.4296  -16.3336
            3   N5x N    17.2375  -17.0349
            4   C8y C    15.9752  -16.3336
            5   C8y C    15.9752  -14.9311
            6   C8x C    17.2375  -14.2298
            7   N4y N    14.6427  -16.7544
            8   C8y C    13.8713  -15.6323
            9   C8x C    14.6427  -14.5103
            10  N1b N    19.6218  -17.0349
            11  C8y C    20.8140  -16.3336
            12  C8x C    20.8140  -14.9311
            13  C8x C    22.0763  -14.2298
            14  C8y C    23.2685  -14.9311
            15  C8x C    23.2685  -16.3336
            16  N5x N    22.0763  -17.0349
            17  N1y N    24.4607  -14.2298
            18  C1x C    24.4607  -12.8272
            19  C1x C    25.7230  -12.1259
            20  N1x N    26.9152  -12.8272
            21  C1x C    26.9152  -14.2298
            22  C1x C    25.7230  -14.9311
            23  C5a C    12.4687  -15.6323
            24  C1y C    14.2219  -18.0868
            25  C1x C    15.0635  -19.2089
            26  C1x C    14.2219  -20.3309
            27  C1x C    12.8895  -19.9102
            28  C1x C    12.8895  -18.5076
            29  O5a O    11.7674  -16.8245
            30  N1c N    11.7674  -14.4402
            31  C1a C    10.3649  -14.4402
            32  C1a C    12.4687  -13.2480
            33  O6a O    27.5100  -18.8300
            34  C6a C    28.7224  -18.1300
            35  C1b C    29.9349  -18.8300
            36  C1b C    31.1473  -18.1300
            37  C6a C    32.3597  -18.8300
            38  O6a O    33.5722  -18.1300
            39  O6a O    28.7224  -16.7302
            40  O6a O    32.3597  -20.2299
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26    8  23 1
            27    7  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   24  28 1
            33   23  29 2
            34   23  30 1
            35   30  31 1
            36   30  32 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   34  39 2
            43   37  40 2
///
ENTRY       D10980                      Drug
NAME        Rosomidnar (USAN)
FORMULA     C227H291N88O141P23
EXACT_MASS  7217.2271
MOL_WEIGHT  7220.641
EFFICACY    Antineoplastic, Proto-oncogene protein inhibitor
DBLINKS     CAS: 871597-03-4
            PubChem: 342581824
///
ENTRY       D10981                      Drug
NAME        Rovalpituzumab tesirine (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      DLL3 [HSA:10683] [KO:K06051]
DBLINKS     CAS: 1613313-09-9
            PubChem: 350078334
///
ENTRY       D10982                      Drug
NAME        Rucaparib camsylate (USAN);
            Rubraca (TN)
FORMULA     C19H18FN3O. C10H16O4S
EXACT_MASS  555.2203
MOL_WEIGHT  555.6608
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK03
            Chemical structure group: DG01864
            Product (DG01864): D10982<US>
EFFICACY    Antineoplastic, PARP inhibitor
  DISEASE   Ovarian cancer [DS:H00027]
            Ovarian cancer (BRCA-mutated) [DS:H00027]
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
            PARP3 [HSA:10039] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 1859053-21-6
            PubChem: 342581825
ATOM        39
            1   C1z C    29.4078  -16.7443
            2   C1z C    28.8123  -14.6370
            3   C5x C    30.5461  -17.3107
            4   C1x C    28.1876  -17.3514
            5   C1b C    28.7715  -18.0403
            6   C1y C    29.7522  -15.6060
            7   C1a C    29.3203  -13.2708
            8   C1a C    27.7557  -13.8429
            9   C1x C    31.0132  -16.3299
            10  O5x O    30.9956  -18.6474
            11  C1x C    28.7598  -16.3122
            12  S4a S    27.3938  -18.0462
            13  O1d O    26.7691  -19.2838
            14  O1d O    26.6406  -16.8961
            15  O1d O    28.4271  -19.1786
            16  C8y C    11.0539  -14.7555
            17  C8x C    11.0539  -16.1490
            18  C8y C    12.2384  -16.8457
            19  C8y C    13.4926  -16.1490
            20  C8y C    13.4926  -14.7555
            21  C8x C    12.2384  -14.0587
            22  C8y C    14.8164  -16.5670
            23  C8y C    15.5828  -15.4522
            24  N4x N    14.8164  -14.3374
            25  C8y C    16.9763  -15.4522
            26  C8x C    17.6731  -16.6367
            27  C8x C    19.0665  -16.6367
            28  C8y C    19.7633  -15.4522
            29  C8x C    19.0665  -14.2678
            30  C8x C    17.6731  -14.2678
            31  C1b C    21.1568  -15.4522
            32  N1b N    21.8535  -16.6367
            33  C1a C    23.2470  -16.6367
            34  X   F     9.8695  -14.0587
            35  C1x C    15.4435  -17.8212
            36  C5x C    12.2384  -18.4483
            37  C1x C    14.8164  -19.0753
            38  N1x N    13.4926  -19.3540
            39  O5x O    10.9977  -19.0827
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    5  12 1
            12   12  13 2
            13   12  14 2
            14   12  15 1
            15    6   9 1
            16    6  11 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   16  34 1
            38   22  35 1
            39   35  37 1
            40   36  38 1
            41   37  38 1
            42   36  18 1
            43   36  39 2
///
ENTRY       D10983                      Drug
NAME        Ruclosporin (USAN/INN)
FORMULA     C68H122N12O14
EXACT_MASS  1330.9203
MOL_WEIGHT  1331.7683
CLASS       Immunological agent
             DG03129  Calcineurin inhibitor
EFFICACY    Immunosuppressant, Calcineurin inhibitor
TARGET      PPP3C/PPP3R/CHP [HSA:5530 5532 5533 5534 5535 11261 63928] [KO:K04348 K06268 K17610 K17611]
DBLINKS     CAS: 882569-97-3
            PubChem: 342581826
ATOM        94
            1   C1c C    19.6700  -13.0200
            2   N1c N    18.6200  -13.6500
            3   C5a C    20.7900  -13.6500
            4   C1c C    19.6700  -11.7600
            5   C5a C    17.5000  -13.0200
            6   C1a C    18.6200  -14.9100
            7   N1b N    21.9100  -13.0200
            8   O5a O    20.7900  -14.9100
            9   C1c C    20.7900  -11.1300
            10  O1a O    18.6200  -11.1300
            11  C1c C    16.4500  -13.6500
            12  O5a O    17.5000  -11.7600
            13  C1c C    22.9600  -13.6500
            14  C1a C    21.9100  -11.7600
            15  N1c N    15.3300  -13.0200
            16  C1c C    16.4500  -15.3300
            17  C5a C    24.0800  -13.0200
            18  C5a C    14.2100  -13.6500
            19  C1a C    15.3300  -11.7600
            20  C1a C    15.4000  -15.9600
            21  C1a C    17.5700  -15.9600
            22  N1c N    25.1300  -13.6500
            23  O5a O    24.0800  -11.7600
            24  C1c C    13.1600  -13.0200
            25  O5a O    14.2100  -14.9100
            26  N1c N    12.0400  -13.6500
            27  C1b C    13.1600  -11.7600
            28  C5a C    12.0400  -17.0100
            29  C1a C    10.7800  -13.6500
            30  C1c C    12.0400  -11.1300
            31  C1c C    10.9900  -18.8300
            32  C1a C    12.0400   -9.8700
            33  C1a C    10.9900  -11.7600
            34  C1c C    26.2500  -20.0900
            35  N1c N    10.9900  -20.0900
            36  C1b C     9.8700  -18.2000
            37  C5a C    25.1300  -20.7200
            38  C1b C    27.3700  -20.7200
            39  C5a C    12.0400  -20.7200
            40  C1a C     9.8700  -20.7200
            41  C1c C     8.7500  -18.8300
            42  N1b N    24.0800  -20.0900
            43  O5a O    25.1300  -21.9800
            44  C1c C    28.4200  -20.0900
            45  C1c C    13.1600  -20.0900
            46  O5a O    12.0400  -21.9800
            47  C1a C     7.7000  -18.2000
            48  C1c C    22.9600  -20.7200
            49  C1a C    29.5400  -20.7200
            50  C1a C    28.4200  -18.8300
            51  N1b N    14.2100  -20.7200
            52  C1a C    13.1600  -18.9000
            53  C5a C    21.9100  -20.0900
            54  C1c C    22.9600  -22.4000
            55  C5a C    15.3300  -20.0900
            56  N1c N    20.7900  -20.7200
            57  O5a O    21.9100  -18.8300
            58  C1a C    21.8400  -23.3100
            59  C1a C    24.0800  -23.2400
            60  C1c C    16.4500  -20.7200
            61  O5a O    15.3300  -18.8300
            62  C1c C    19.6700  -20.0900
            63  C1a C    20.7900  -21.9800
            64  N1b N    17.5000  -20.0900
            65  C1a C    16.4500  -21.9800
            66  C5a C    18.6200  -20.7200
            67  C1b C    19.6700  -17.7800
            68  O5a O    18.6200  -21.9800
            69  C1c C    20.7900  -17.1500
            70  C1a C    20.7900  -15.8900
            71  C1a C    21.9100  -17.7800
            72  C1a C     8.7500  -20.2300
            73  O5a O    13.2300  -17.7100
            74  C1b C    20.7900   -9.7300
            75  C2b C    21.9800   -9.0300
            76  C2b C    23.1700   -9.7300
            77  C1a C    24.3600   -9.0300
            78  N1c N    26.2500  -17.6400
            79  C5a C    27.4624  -16.9400
            80  C1a C    25.0376  -16.9400
            81  O5a O    28.6579  -17.6304
            82  C1b C    22.9404  -14.9099
            83  C1a C    24.1574  -15.6355
            84  C1c C    27.4624  -15.5400
            85  O2a O    28.7078  -14.9461
            86  C1a C    25.9700  -12.2976
            87  C1b C    29.3985  -13.7667
            88  C1b C    30.7985  -13.7651
            89  N1y N    31.4971  -12.5518
            90  C1x C    32.8999  -12.5501
            91  C1x C    33.5984  -11.3369
            92  O2x O    32.8970  -10.1253
            93  C1x C    31.4943  -10.1269
            94  C1x C    30.7957  -11.3402
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   18  25 2
            25   24  26 1
            26   24  27 1 #Up
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   30  32 1
            31   30  33 1
            32   31  35 1
            33   31  36 1 #Up
            34   34  37 1
            35   34  38 1 #Up
            36   35  39 1
            37   35  40 1
            38   36  41 1
            39   37  42 1
            40   37  43 2
            41   38  44 1
            42   39  45 1
            43   39  46 2
            44   41  47 1
            45   42  48 1
            46   44  49 1
            47   44  50 1
            48   45  51 1
            49   45  52 1 #Up
            50   48  53 1
            51   48  54 1 #Up
            52   51  55 1
            53   53  56 1
            54   53  57 2
            55   54  58 1
            56   54  59 1
            57   55  60 1
            58   55  61 2
            59   56  62 1
            60   56  63 1
            61   60  64 1
            62   60  65 1 #Up
            63   62  66 1
            64   62  67 1 #Down
            65   66  68 2
            66   67  69 1
            67   69  70 1
            68   69  71 1
            69   64  66 1
            70   41  72 1
            71   28  73 2
            72   31  28 1
            73    9  74 1
            74   74  75 1
            75   75  76 2
            76   76  77 1
            77   34  78 1
            78   78  79 1
            79   78  80 1
            80   79  81 2
            81   13  82 1 #Down
            82   82  83 1
            83   79  84 1
            84   22  84 1
            85   84  85 1 #Down
            86   22  86 1
            87   85  87 1
            88   87  88 1
            89   88  89 1
            90   89  90 1
            91   90  91 1
            92   91  92 1
            93   92  93 1
            94   93  94 1
            95   89  94 1
///
ENTRY       D10984                      Drug
NAME        Sacituzumab (USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLQQSGSE LKKPGASVKV SCKASGYTFT NYGMNWVKQA PGQGLKWMGW INTYTGEPTY
            TDDFKGRFAF SLDTSVSTAY LQISSLKADD TAVYFCARGG FGSSYWYFDV WGQGSLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIQLTQSPSS LSASVGDRVS ITCKASQDVS IAVAWYQQKP GKAPKLLIYS ASYRYTGVPD
            RFSGSGSGTD FTLTISSLQP EDFAVYYCQQ HYITPLTFGA GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L214, H230-h230, H233-h233, H265-H325, H371-H429, h22-h96, h148-h204, h224-l214, h265-h325, h371-h429, L23-L88, L134-L194, l23-l88, l134-l194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1796566-95-4
            PubChem: 350078335
///
ENTRY       D10985                      Drug
NAME        Sacituzumab govitecan (USAN/INN);
            Sacituzumab govitecan-hziy;
            Trodelvy (TN)
REMARK      ATC code: L01FX17
            Product: D10985<US>
EFFICACY    Antineoplastic, Topoisomerase I inhibitor
  DISEASE   Breast cancer (triple negative) [DS:H00031]
COMMENT     Antibody-drug conjugate
TARGET      TOP1 [HSA:7150] [KO:K03163]
            TACSTD2 (TROP2) [HSA:4070] [KO:K17288]
INTERACTION  
DBLINKS     CAS: 1491917-83-9
            PubChem: 350078336
///
ENTRY       D10986                      Drug
NAME        Segesterone acetate (USAN);
            Nestorone (TN)
FORMULA     C23H30O4
EXACT_MASS  370.2144
MOL_WEIGHT  370.4819
REMARK      Chemical structure group: DG02828
            Product (mixture): D11654<US>
EFFICACY    Contraceptive, Replenisher (progesterone), Progesterone receptor agonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 7759-35-5
            PubChem: 342581827
ATOM        27
            1   C1y C    19.2797  -17.5404
            2   C1y C    18.0939  -16.8672
            3   C1y C    20.4534  -16.8548
            4   C1x C    19.2550  -18.8869
            5   C1y C    16.9327  -17.5529
            6   C1x C    18.0877  -15.5083
            7   C1z C    20.4534  -15.4959
            8   C1x C    22.8131  -16.8610
            9   C1x C    18.1063  -19.5664
            10  C2y C    16.9327  -18.8994
            11  C1x C    15.7654  -16.8858
            12  C1x C    19.2675  -14.8228
            13  C1z C    21.6455  -14.8165
            14  C2y C    22.8191  -15.5022
            15  C2x C    15.7654  -19.5788
            16  C1x C    14.6164  -17.5529
            17  C5a C    21.6455  -13.4823
            18  C5x C    14.6164  -18.8994
            19  C1a C    22.8006  -12.8277
            20  C1a C    20.4534  -14.0120
            21  O5x O    13.3209  -19.6386
            22  O5a O    20.3414  -12.7229
            23  C2a C    23.9391  -15.5022
            24  O7a O    23.4680  -13.7123
            25  C7a C    24.8680  -13.7123
            26  O6a O    25.5667  -14.9226
            27  C1a C    25.5601  -12.5134
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   17  19 1
            19    7  12 1
            20    9  10 1
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   18  21 2
            25   17  22 2
            26   14  23 2
            27   13  24 1 #Down
            28   24  25 1
            29   25  26 2
            30   25  27 1
///
ENTRY       D10987                      Drug
NAME        Segesterone (USAN/INN)
FORMULA     C21H28O3
EXACT_MASS  328.2038
MOL_WEIGHT  328.4452
REMARK      Chemical structure group: DG02828
            Product (mixture): D11654<US>
EFFICACY    Contraceptive, Replenisher (progesterone), Progesterone receptor agonist
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 7690-08-6
            PubChem: 342581828
ATOM        24
            1   C1y C    19.3144  -17.5149
            2   C1y C    18.1350  -16.8453
            3   C1y C    20.4817  -16.8330
            4   C1x C    19.2898  -18.8541
            5   C1y C    16.9801  -17.5273
            6   C1x C    18.1288  -15.4938
            7   C1z C    20.4817  -15.4815
            8   C1x C    22.8286  -16.8392
            9   C1x C    18.1473  -19.5299
            10  C2y C    16.9801  -18.8665
            11  C1x C    15.8191  -16.8638
            12  C1x C    19.3022  -14.8120
            13  C1z C    21.6673  -14.8058
            14  C2y C    22.8346  -15.4877
            15  C2x C    15.8191  -19.5422
            16  C1x C    14.6764  -17.5273
            17  C5a C    21.6673  -13.4788
            18  C5x C    14.6764  -18.8665
            19  C1a C    22.8162  -12.8277
            20  C1a C    20.4817  -14.0056
            21  O5x O    13.3879  -19.6017
            22  O5a O    20.3703  -12.7235
            23  C2a C    24.0468  -14.7955
            24  O1a O    22.7398  -13.8958
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 2
            15   11  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   17  19 1
            19    7  12 1
            20    9  10 1
            21   13  14 1
            22   16  18 1
            23    7  20 1 #Up
            24   18  21 2
            25   17  22 2
            26   14  23 2
            27   13  24 1 #Down
///
ENTRY       D10988                      Drug
NAME        Selonsertib (JAN/USAN/INN)
FORMULA     C24H24FN7O
EXACT_MASS  445.2026
MOL_WEIGHT  445.4921
EFFICACY    Apoptosis signal-regulating kinase 1 inhibitor
TARGET      MAP3K5 (ASK1) [HSA:4217] [KO:K04426]
DBLINKS     CAS: 1448428-04-3
            PubChem: 342581829
            PDB-CCD: NJV
ATOM        33
            1   C8x C    15.1200  -12.3900
            2   C8y C    15.1200  -13.7900
            3   N5x N    16.3100  -14.4900
            4   C8y C    17.5700  -13.7900
            5   C8x C    17.5700  -12.3900
            6   C8x C    16.3100  -11.6900
            7   C8y C    18.7600  -14.4900
            8   N5x N    19.1800  -15.8200
            9   N5x N    20.5800  -15.8200
            10  C8x C    21.0000  -14.4900
            11  N4y N    19.8800  -13.6500
            12  C1c C    19.8800  -12.2500
            13  C1a C    21.0700  -11.5500
            14  C1a C    18.6900  -11.5500
            15  N1b N    13.9300  -14.4900
            16  C5a C    12.7400  -13.7900
            17  C8y C    11.5500  -14.4900
            18  O5a O    12.7400  -12.3900
            19  C8x C    10.3600  -13.7900
            20  C8y C     9.1000  -14.4900
            21  C8y C     9.1000  -15.8900
            22  C8x C    10.2900  -16.5900
            23  C8y C    11.5500  -15.8900
            24  X   F    12.8100  -16.5200
            25  C1a C     7.9100  -16.5900
            26  N4y N     7.9100  -13.7900
            27  C8x C     7.4607  -12.4640
            28  C8y C     6.0608  -12.4816
            29  N5x N     5.6449  -13.8184
            30  C8x C     6.7878  -14.6270
            31  C1y C     5.2405  -11.3810
            32  C1x C     4.9212  -10.0179
            33  C1x C     3.9004  -10.9759
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11   7 1
            12    7   8 2
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   17  23 2
            26   23  24 1
            27   21  25 1
            28   20  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   26  30 1
            34   28  31 1
            35   31  32 1
            36   31  33 1
            37   33  32 1
///
ENTRY       D10989                      Drug
NAME        Sofpironium bromide (JAN/USAN/INN);
            Ecclock (TN)
FORMULA     C22H32NO5. Br
EXACT_MASS  469.1464
MOL_WEIGHT  470.3972
REMARK      Therapeutic category: 1259
            Product: D10989<JP>
EFFICACY    Anhidrotic
COMMENT     Quaternary ammonium compound
            Topical treatment of hyperhidrosis
TARGET      CHRM3 [HSA:1131] [KO:K04131]
DBLINKS     CAS: 1628106-94-4
            PubChem: 342581830
ATOM        29
            1   C1d C    20.4629  -17.2672
            2   C7a C    19.3299  -17.9045
            3   O7a O    18.1260  -17.2672
            4   O6a O    19.3299  -19.3208
            5   C1y C    16.8513  -17.9754
            6   C1x C    15.7726  -17.1964
            7   C1x C    16.4506  -19.3412
            8   N2y N    14.6153  -17.9877 #+
            9   C1x C    15.0891  -19.3016
            10  C1y C    21.6814  -17.9890
            11  C1x C    22.1205  -19.3170
            12  C1x C    23.5217  -19.3136
            13  C1x C    23.9513  -17.9798
            14  C1x C    22.8157  -17.1591
            15  C8y C    20.4629  -15.8509
            16  C8x C    21.6894  -15.1427
            17  C8x C    21.6894  -13.7265
            18  C8x C    20.4629  -13.0183
            19  C8x C    19.2364  -13.7265
            20  C8x C    19.2364  -15.1427
            21  O1a O    21.5478  -16.4174
            22  C1b C    13.2300  -17.9880
            23  C7a C    12.5283  -19.1995
            24  O7a O    11.1283  -19.1975
            25  C1b C    10.4266  -20.4089
            26  C1a C     9.0266  -20.4070
            27  C1a C    13.9030  -16.6354
            28  O6a O    13.2187  -20.3989
            29  X   Br   15.1900  -14.9800 #-
BOND        30
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   3 1 #Down
            5     5   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    1  21 1 #Up
            24    8  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29    8  27 1
            30   23  28 2
///
ENTRY       D10990                      Drug
NAME        Somatrogon (USAN/INN);
            Somatrogon (genetical recombination) (JAN);
            Ngenla (TN)
REMARK      Therapeutic category: 2412
            ATC code: H01AC08
            Product: D10990<JP>
EFFICACY    Replenisher (somatotoropin)
INTERACTION  
DBLINKS     CAS: 1663481-09-1
            PubChem: 342581831
///
ENTRY       D10991                      Drug
NAME        Suptavumab (USAN/INN)
SEQUENCE    (Heavy chain)
            EVQLVESGGD LVQPGRSLRL SCVASGFTFD DYAMHWVRQA PGKGLEWVSG VSWSGSTVGY
            ADSVKGRFTV SRDNAQKSLY LQMNSLRAED TALYYCVKDA YKFNYYYYGL DVWGQGTTVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            RDELTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PG
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASQTIL SNLAWYLQKP GQAPRLLIYG ASTRATGLPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ YNNWPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H150-H206, H226-L214, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150^H'206, H'226-L'214, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Prevention of medically attended lower raspiratory tract disease due to respiratory syncytial virus
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 1629615-23-1
            PubChem: 350078337
///
ENTRY       D10992                      Drug
NAME        Talinexomer (USAN/INN)
FORMULA     (C15H20O6. C3H4O2)x
COMMENT     Management of fluid and electrolytes in patients with heart failure and volume overload states
DBLINKS     CAS: 51838-34-7
            PubChem: 342581832
ATOM        26
            1   C2a C     8.4700  -17.3600
            2   C2b C     9.6824  -16.6600
            3   C7a C    10.8949  -17.3600
            4   O7a O    12.1073  -16.6600
            5   C1b C    13.3197  -17.3600
            6   C1d C    14.5322  -16.6600
            7   C1b C    15.7446  -17.3600
            8   O7a O    16.9570  -16.6600
            9   C7a C    18.1695  -17.3600
            10  C2b C    19.3819  -16.6600
            11  C2a C    20.5944  -17.3600
            12  O6a O    10.8949  -18.7598
            13  C1b C    13.8600  -15.4476
            14  C1a C    14.5600  -14.2351
            15  C1b C    15.2534  -15.4438
            16  O7a O    16.6534  -15.4362
            17  C7a C    17.3468  -14.2200
            18  C2b C    18.7468  -14.2124
            19  O6a O    16.6393  -13.0098
            20  C2a C    19.4556  -15.4250
            21  O6a O    18.1695  -18.7597
            22  C2a C    25.0124  -16.3800
            23  C2b C    26.2249  -15.6800
            24  C6a C    27.4373  -16.3800
            25  O6a O    28.6497  -15.6800
            26  O6a O    27.4373  -17.7800
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11    3  12 2
            12    6  13 1
            13   13  14 1
            14    6  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20    9  21 2
            21   22  23 2
            22   23  24 1
            23   24  25 1
            24   24  26 2
BRACKET     1     6.1600  -20.4400    6.1600  -11.4100
            1    30.8000  -11.4100   30.8000  -20.4400
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26
  REPEAT    1 
///
ENTRY       D10993                      Drug
NAME        Tucidinostat (JAN/USAN/INN);
            Hiyasta (TN)
FORMULA     C22H19FN4O2
EXACT_MASS  390.1492
MOL_WEIGHT  390.4103
CLASS       Antineoplastic
             DG03133  Histone deacetylase inhibitor
REMARK      Therapeutic category: 4291
            Product: D10993<JP>
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      CD244 [HSA:51744] [KO:K06582]
            CD8 [HSA:925 926] [KO:K06458 K06459]
            HDAC1 [HSA:3065] [KO:K06067]
            HDAC2 [HSA:3066] [KO:K06067]
            HDAC3 [HSA:8841] [KO:K11404]
            HDAC10 [HSA:83933] [KO:K18671]
INTERACTION  
DBLINKS     CAS: 1616493-44-7
            PubChem: 342581833
ATOM        29
            1   C8y C    10.0100  -20.5800
            2   C2b C    11.2224  -21.2800
            3   C2b C    12.4349  -20.5800
            4   C5a C    13.6473  -21.2800
            5   N1b N    14.8597  -20.5800
            6   C1b C    16.0722  -21.2800
            7   C8y C    17.2846  -20.5800
            8   C8x C    10.0100  -19.1800
            9   N5x N     8.7976  -18.4800
            10  C8x C     7.5851  -19.1800
            11  C8x C     7.5851  -20.5800
            12  C8x C     8.7976  -21.2800
            13  C8x C    18.5011  -21.2823
            14  C8x C    19.7135  -20.5823
            15  C8y C    19.7135  -19.1823
            16  C8x C    18.4971  -18.4800
            17  C8x C    17.2846  -19.1800
            18  O5a O    13.6473  -22.6800
            19  C5a C    20.9467  -18.4702
            20  N1b N    22.1508  -19.1653
            21  O5a O    20.9465  -17.0801
            22  C8y C    23.3337  -18.4822
            23  C8y C    24.5274  -19.1714
            24  C8x C    25.7398  -18.4714
            25  C8y C    25.7398  -17.0714
            26  C8x C    24.5462  -16.3822
            27  C8x C    23.3337  -17.0822
            28  X   F    26.9635  -16.3648
            29  N1a N    24.5275  -20.5797
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    1  12 1
            13    7  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18    7  17 1
            19    4  18 2
            20   15  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   23  29 1
///
ENTRY       D10994                      Drug
NAME        Upadacitinib (USAN/INN)
FORMULA     C17H19F3N6O
EXACT_MASS  380.1572
MOL_WEIGHT  380.3676
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L04AA44
            Chemical structure group: DG02829
            Product (DG02829): D10994<US> D11048<JP>
EFFICACY    Antirheumatic, Janus kinase (JAK) inhibitor
COMMENT     Treatment of rheumatoid arthritis and Crohn's disease
TARGET      JAK1 [HSA:3716] [KO:K11217]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1310726-60-3
            PubChem: 342581834
ATOM        27
            1   C8y C    11.3400  -16.4500
            2   C8x C    11.3400  -17.8500
            3   N5x N    12.5524  -18.5500
            4   C8y C    13.7649  -17.8500
            5   C8y C    13.7649  -16.4500
            6   N4y N    12.5524  -15.7500
            7   N4x N    15.0964  -18.2826
            8   C8x C    15.9193  -17.1500
            9   C8x C    15.0964  -16.0174
            10  C8y C    12.2614  -14.3806
            11  C8x C    10.8690  -14.2342
            12  N5x N    10.2996  -15.5132
            13  C1y C    13.2124  -13.3320
            14  C1y C    14.6300  -13.2940
            15  C1x C    15.0319  -11.9341
            16  N1y N    13.8627  -11.1316
            17  C1x C    12.7382  -11.9956
            18  C1b C    15.5032  -14.4303
            19  C1a C    16.8864  -14.2471
            20  C5a C    13.8627   -9.7316
            21  O5a O    15.0738   -9.0324
            22  N1b N    12.6475   -9.0300
            23  C1b C    11.4521   -9.7204
            24  C1d C    10.2647   -9.0349
            25  X   F     9.0523   -8.3349
            26  X   F    10.9647   -7.8225
            27  X   F     9.5647  -10.2474
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14    1  12 2
            15   13  10 1 #Up
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 1
            21   14  18 1 #Up
            22   18  19 1
            23   16  20 1
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1
///
ENTRY       D10995                      Drug
NAME        Upadacitinib tartrate (USAN)
FORMULA     C17H19F3N6O. C4H6O6. 4H2O
EXACT_MASS  602.2159
MOL_WEIGHT  602.5155
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L04AA44
            Chemical structure group: DG02829
            Product (DG02829): D10994<US> D11048<JP>
EFFICACY    Antirheumatic, Janus kinase (JAK) inhibitor
COMMENT     Treatment of rheumatoid arthritis and Crohn's disease
TARGET      JAK1 [HSA:3716] [KO:K11217]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1607431-21-9
            PubChem: 342581835
ATOM        41
            1   C8y C    12.0864  -19.4258
            2   C8x C    12.0864  -20.8228
            3   N5x N    13.2963  -21.5214
            4   C8y C    14.5062  -20.8228
            5   C8y C    14.5062  -19.4258
            6   N4y N    13.2963  -18.7272
            7   N4x N    15.8350  -21.2545
            8   C8x C    16.6562  -20.1243
            9   C8x C    15.8350  -18.9941
            10  C8y C    13.0059  -17.3607
            11  C8x C    11.6164  -17.2146
            12  N5x N    11.0482  -18.4909
            13  C1y C    13.9549  -16.3142
            14  C1y C    15.3695  -16.2763
            15  C1x C    15.7706  -14.9193
            16  N1y N    14.6038  -14.1184
            17  C1x C    13.4817  -14.9806
            18  C1b C    16.2409  -17.4103
            19  C1a C    17.6212  -17.2274
            20  C5a C    14.6038  -12.7213
            21  O5a O    15.8124  -12.0236
            22  N1b N    13.3912  -12.0212
            23  C1b C    12.1983  -12.7102
            24  C1d C    11.0133  -12.0261
            25  X   F     9.8035  -11.3275
            26  X   F    11.7119  -10.8162
            27  X   F    10.3148  -13.2361
            28  O6a O    21.4206  -14.7008
            29  C6a C    22.6331  -14.0007
            30  C1c C    23.8456  -14.7008
            31  C1c C    25.0582  -14.0007
            32  C6a C    26.2706  -14.7008
            33  O6a O    27.4832  -14.0007
            34  O6a O    22.6331  -12.6009
            35  O6a O    26.2706  -16.1007
            36  O1a O    25.0582  -12.6007
            37  O1a O    23.8456  -16.1006
            38  O0  O    24.9900  -19.6700
            39  O0  O    24.9900  -19.6700
            40  O0  O    24.9900  -19.6700
            41  O0  O    24.9900  -19.6700
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14    1  12 2
            15   13  10 1 #Up
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 1
            21   14  18 1 #Up
            22   18  19 1
            23   16  20 1
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  34 2
            37   32  35 2
            38   31  36 1 #Up
            39   30  37 1 #Up
BRACKET     1    22.4700  -20.6500   22.4700  -18.6200
            1    26.3200  -18.6200   26.3200  -20.6500
            1  4
  ORIGINAL  1   38
  REPEAT    1   39  40  41
///
ENTRY       D10996                      Drug
NAME        Uprifosbuvir (USAN/INN)
FORMULA     C22H29ClN3O9P
EXACT_MASS  545.133
MOL_WEIGHT  545.9071
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
EFFICACY    Antiviral, NS5B polymerase inhibitor
COMMENT     Treatment of hepatitis C
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1496551-77-9
            PubChem: 342581836
ATOM        36
            1   C1a C     8.9600  -23.1700
            2   C1c C    10.2200  -23.8700
            3   O7a O    11.4100  -23.1700
            4   C7a C    12.6000  -23.8700
            5   C1c C    13.8600  -23.1700
            6   N1b N    15.0500  -23.8700
            7   P1b P    16.5200  -23.1700
            8   C1a C    10.2200  -25.2700
            9   O6a O    12.6000  -25.2700
            10  C1a C    13.8600  -21.7700
            11  O2b O    17.9900  -23.8700
            12  O2b O    17.7800  -22.4700
            13  O3b O    15.3300  -22.4700
            14  C8y C    17.7800  -21.0700
            15  C8x C    18.9700  -20.3700
            16  C8x C    18.9700  -18.9700
            17  C8x C    17.7800  -18.2700
            18  C8x C    16.5200  -18.9700
            19  C8x C    16.5200  -20.3700
            20  C1b C    19.1800  -23.1700
            21  C1y C    20.3700  -23.8700
            22  C1y C    20.7900  -25.2000
            23  C1z C    22.1900  -25.2000
            24  C1y C    22.6100  -23.8700
            25  O2x O    21.4900  -23.0300
            26  O1a O    19.9624  -26.3292
            27  C1a C    23.5423  -25.5623
            28  X   Cl   21.8277  -26.5523
            29  N4y N    23.9430  -23.4420
            30  C8x C    25.1554  -24.1420
            31  C8x C    26.3678  -23.4420
            32  C8y C    26.3678  -22.0420
            33  N4x N    25.1554  -21.3420
            34  C8y C    23.9430  -22.0420
            35  O5x O    22.7318  -21.3427
            36  O5x O    27.5932  -21.3343
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     7   6 1 #Down
            7     2   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   14  19 1
            20   11  20 1
            21   21  20 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  21 1
            26   21  22 1
            27   22  26 1 #Down
            28   23  27 1 #Up
            29   23  28 1 #Down
            30   24  29 1 #Up
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   29  34 1
            37   34  35 2
            38   32  36 2
///
ENTRY       D10997                      Drug
NAME        Utomilumab (USAN/INN)
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLRI SCKGSGYSFS TYWISWVRQM PGKGLEWMGK IYPGDSYTNY
            SPSFQGQVTI SADKSISTAY LQWSSLKASD TAMYYCARGY GIFDYWGQGT LVTVSSASTK
            GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS NFGTQTYTCN VDHKPSNTKV DKTVERKCCV ECPPCPAPPV AGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSHEDPEVQF NWYVDGVEVH NAKTKPREEQ FNSTFRVVSV
            LTVVHQDWLN GKEYKCKVSN KGLPAPIEKT ISKTKGQPRE PQVYTLPPSR EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PMLDSDGSFF LYSKLTVDKS RWQQGNVFSC
            SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            SYELTQPPSV SVSPGQTASI TCSGDNIGDQ YAHWYQQKPG QSPVLVIYQD KNRPSGIPER
            FSGSNSGNTA TLTISGTQAM DEADYYCATY TGFGSLAVFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H96, H130-L213, H143-H199, H218-H'218, H222-H'222, H225-H'225, H256-H316, H362-H420, H'22-H'96, H'130-L'213, H'143-H'199, H'256-H'316, H'362-H'420, L22-L87, L136-L195, L'22-L'87, L'136-L'195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1417318-27-4
            PubChem: 350078338
///
ENTRY       D10998                      Drug
NAME        Vaborbactam (USAN/INN)
  ABBR      VAB
FORMULA     C12H16BNO5S
EXACT_MASS  297.0842
MOL_WEIGHT  297.1351
CLASS       Antibacterial
             DG01479  beta-Lactamase inhibitor
REMARK      Product (mixture): D11015<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor, beta-Lactamase inhibitor
TARGET      beta-lactamases
DBLINKS     CAS: 1360457-46-0
            PubChem: 342581837
            PDB-CCD: 4D6
ATOM        20
            1   C1x C    19.7400  -12.3900
            2   C1y C    19.7400  -13.7900
            3   Z   B    20.9524  -14.4900
            4   O2x O    22.1649  -13.7900
            5   C1y C    22.1649  -12.3900
            6   C1x C    20.9524  -11.6900
            7   N1b N    18.5276  -14.4900
            8   C5a C    17.3151  -13.7900
            9   C1b C    16.1027  -14.4900
            10  C8y C    14.8903  -13.7900
            11  O5a O    17.3151  -12.3902
            12  S2x S    14.7442  -12.3999
            13  C8x C    13.3769  -12.1092
            14  C8x C    12.6780  -13.3197
            15  C8x C    13.6133  -14.3585
            16  C1b C    23.3960  -11.6790
            17  C6a C    24.6012  -12.3747
            18  O6a O    25.7835  -11.6919
            19  O6a O    24.6016  -13.7896
            20  O1a O    20.9524  -15.8898
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17    5  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21    3  20 1
///
ENTRY       D10999                      Drug
NAME        Valbenazine tosylate (USAN);
            Valbenazine tosilate (JAN);
            Valbenazine ditosylate;
            Ingrezza (TN);
            Dysval (TN)
FORMULA     C24H38N2O4. (C7H8O3S)2
EXACT_MASS  762.322
MOL_WEIGHT  762.9728
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 1190
            ATC code: N07XX13
            Chemical structure group: DG02115
            Product (DG02115): D10999<JP/US>
EFFICACY    Neuroleptic, Vesicular monoamine transporter 2 inhibitor
COMMENT     Treatment of hyperkinetic movement disorders, tardive dyskinesia
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 1639208-54-0
            PubChem: 342581838
ATOM        52
            1   C8y C    14.9800  -18.2700
            2   C8y C    14.9800  -19.6700
            3   C8x C    16.1924  -20.3700
            4   C8y C    17.4049  -19.6700
            5   C8y C    17.4049  -18.2700
            6   C8x C    16.1924  -17.5700
            7   O2a O    13.7676  -17.5700
            8   C1a C    12.5551  -18.2700
            9   C1a C    12.5551  -19.6700
            10  O2a O    13.7676  -20.3700
            11  C1x C    18.6173  -20.3700
            12  C1x C    19.8297  -19.6700
            13  N1y N    19.8297  -18.2700
            14  C1y C    18.6173  -17.5700
            15  C1x C    21.0422  -17.5700
            16  C1y C    21.0422  -16.1700
            17  C1y C    19.8297  -15.4700
            18  C1x C    18.6173  -16.1700
            19  C1a C    23.4670  -17.5700
            20  C1c C    23.4670  -16.1700
            21  C1b C    22.2546  -15.4700
            22  O7a O    19.8297  -14.0700
            23  C7a C    18.6173  -13.3700
            24  C1c C    17.4049  -14.0700
            25  N1a N    17.4049  -15.4700
            26  C1c C    16.1925  -13.3700
            27  C1a C    14.9800  -14.0700
            28  C1a C    16.1925  -11.9700
            29  C1a C    24.6794  -15.4700
            30  O6a O    18.6173  -11.9700
            31  C8y C    30.4079  -15.0981
            32  C8x C    29.1497  -15.7970
            33  C8x C    31.5961  -15.7970
            34  S4a S    30.4079  -13.7001
            35  C8x C    29.1497  -17.1950
            36  C8x C    31.5961  -17.1950
            37  O1d O    29.0099  -13.7001
            38  O1d O    31.8058  -13.7001
            39  O1d O    30.4079  -12.3721
            40  C8y C    30.4079  -17.8940
            41  C1a C    30.4079  -19.2919
            42  C8y C    30.4079  -15.0981
            43  C8x C    29.1497  -15.7970
            44  C8x C    29.1497  -17.1950
            45  C8y C    30.4079  -17.8940
            46  C1a C    30.4079  -19.2919
            47  C8x C    31.5961  -17.1950
            48  C8x C    31.5961  -15.7970
            49  S4a S    30.4079  -13.7001
            50  O1d O    29.0099  -13.7001
            51  O1d O    31.8058  -13.7001
            52  O1d O    30.4079  -12.3721
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9  10 1
            10    2  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    5  14 1
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   19  20 1
            22   20  21 1
            23   16  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   17  22 1 #Up
            27   24  25 1 #Up
            28   24  26 1
            29   26  27 1
            30   26  28 1
            31   20  29 1
            32   23  30 2
            33   31  32 1
            34   31  33 2
            35   31  34 1
            36   32  35 2
            37   33  36 1
            38   34  37 2
            39   34  38 2
            40   34  39 1
            41   35  40 1
            42   40  41 1
            43   36  40 2
            44   42  43 1
            45   42  48 2
            46   42  49 1
            47   43  44 2
            48   48  47 1
            49   49  50 2
            50   49  51 2
            51   49  52 1
            52   44  45 1
            53   45  46 1
            54   47  45 2
BRACKET     1    28.0700  -20.7200   28.0700  -11.3400
            1    32.7600  -11.3400   32.7600  -20.7200
            1  2
  ORIGINAL  1   32  33  36  41  42  37  34  35  38  39  40
  REPEAT    1   43  44  45  46  47  48  49  50  51  52  53
///
ENTRY       D11000                      Drug
NAME        Vamorolone (USAN/INN)
FORMULA     C22H28O4
EXACT_MASS  356.1988
MOL_WEIGHT  356.4553
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Treatment of Duchenne muscular dystrophy, rheumatoid arthritis, asthma, Crohn's disease, ulcerative colitis, multiple sclerosis
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 13209-41-1
            PubChem: 342581839
ATOM        26
            1   C2x C    15.0778  -18.4144
            2   C5x C    15.0778  -19.7414
            3   C2x C    16.2651  -20.4398
            4   C2y C    17.4525  -19.7414
            5   C1z C    17.4525  -18.4144
            6   C2x C    16.2651  -17.7159
            7   C1x C    18.6398  -20.4398
            8   C1x C    19.8271  -19.7414
            9   C1y C    19.8271  -18.4144
            10  C2y C    18.6398  -17.7159
            11  C1y C    20.8748  -17.7159
            12  C1z C    20.8748  -16.3889
            13  C1x C    19.8271  -15.6905
            14  C2x C    18.6398  -16.3889
            15  C1x C    23.1796  -17.7159
            16  C1y C    23.1796  -16.3889
            17  C1z C    21.9922  -15.6905
            18  O5x O    13.9603  -20.4398
            19  C1a C    17.4525  -17.0175
            20  C1a C    20.8748  -14.9921
            21  C5a C    21.9922  -13.9441
            22  O5a O    23.2019  -13.2457
            23  C1b C    20.7826  -13.2457
            24  O1a O    19.5825  -13.9384
            25  O1a O    23.2047  -14.9905
            26  C1a C    24.5319  -16.0266
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   23  24 1
            28   17  25 1 #Down
            29   16  26 1 #Down
///
ENTRY       D11001                      Drug
NAME        Vandortuzumab (USAN)
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1557989-52-2
            PubChem: 350078339
///
ENTRY       D11002                      Drug
NAME        Vandortuzumab vedotin (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            See Vedotin [DR:D09691]
DBLINKS     CAS: 1471985-92-8
            PubChem: 350078340
///
ENTRY       D11003                      Drug
NAME        Vesatolimod (USAN/INN)
FORMULA     C22H30N6O2
EXACT_MASS  410.243
MOL_WEIGHT  410.5126
EFFICACY    Antiviral, Toll-like receptor agonist
TARGET      TLR7 [HSA:51284] [KO:K05404]
DBLINKS     CAS: 1228585-88-3
            PubChem: 342581840
            PDB-CCD: 9JR
ATOM        30
            1   C1x C    14.2800  -17.7800
            2   C5x C    14.2800  -19.1800
            3   N1x N    15.4924  -19.8800
            4   C8y C    16.7049  -19.1800
            5   C8y C    16.7049  -17.7800
            6   N1y N    15.4924  -17.0800
            7   C8y C    17.9173  -19.8800
            8   N5x N    19.1297  -19.1800
            9   C8y C    19.1297  -17.7800
            10  N5x N    17.9173  -17.0800
            11  C1b C    15.4924  -15.6802
            12  C8y C    14.2632  -14.9703
            13  C8x C    14.2635  -13.5801
            14  C8x C    13.0512  -12.8799
            15  C8x C    11.8386  -13.5796
            16  C8y C    11.8383  -14.9698
            17  C8x C    13.0506  -15.6701
            18  N1a N    17.9173  -21.2800
            19  O5x O    13.0676  -19.8800
            20  O2a O    20.3224  -17.0800
            21  C1b C    21.5349  -17.7800
            22  C1b C    22.7473  -17.0800
            23  C1b C    23.9597  -17.7800
            24  C1a C    25.1722  -17.0800
            25  C1b C    10.6151  -15.6757
            26  N1y N     9.4234  -14.9872
            27  C1x C     9.2770  -13.5907
            28  C1x C     7.9037  -13.2984
            29  C1x C     7.2013  -14.5142
            30  C1x C     8.1405  -15.5580
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    7  18 1
            21    2  19 2
            22    9  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   16  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
///
ENTRY       D11004                      Drug
NAME        Vestronidase alfa (USAN/INN);
            Vestronidase alfa (genetical recombination) (JAN);
            Vestronidase alfa-vjbk;
            MepseVII (TN)
REMARK      Therapeutic category: 3959
            ATC code: A16AB18
            Product: D11004<JP/US>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (beta-glucuronidase)
  DISEASE   Mucopolysaccharidosis VII; Sly syndrome [DS:H00132]
COMMENT     Enzyme replacement therapy product
TARGET      GUSB* [HSA_VAR:2990v1] [HSA:2990] [KO:K01195]
  NETWORK   N10022  Replacement of deficient GUSB
DBLINKS     CAS: 1638194-78-1
            PubChem: 342581841
///
ENTRY       D11005                      Drug
NAME        Vobarilizumab (USAN/INN)
SEQUENCE    EVQLVESGGG LVQPGGSLRL SCAASGSVFK INVMAWYRQA PGKGRELVAG IISGGSTSYA
            DSVKGRFTIS RDNAKNTLYL QMNSLRPEDT AVYYCAFITT ESDYDLGRRY WGQGTLVTVS
            SGGGGSGGGS EVQLVESGGG LVQPGNSLRL SCAASGFTFS SFGMSWVRQA PGKGLEWVSS
            ISGSGSDTLY ADSVKGRFTI SRDNAKTTLY LQMNSLRPED TAVYYCTIGG SLSRSSQGTL
            VTVSS
            (Disulfide bridge: 22-95, 152-226)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     Monoclonal antibody
            Treatment of inflammatory autoimmmune diseases
DBLINKS     CAS: 1628814-88-9
            PubChem: 350078341
///
ENTRY       D11006                      Drug
NAME        Volixibat potassium (USAN)
FORMULA     C38H50N3O12S2. K
EXACT_MASS  843.2473
MOL_WEIGHT  844.0448
REMARK      Chemical structure group: DG02830
EFFICACY    Hepatoprotectant
COMMENT     Treatment of gastrointestinal, metabolic and liver disease
DBLINKS     CAS: 1431935-92-0
            PubChem: 342581842
ATOM        56
            1   C8y C    17.0602   -9.4278
            2   S2x S    15.9417   -8.5190
            3   C1x C    14.6135   -8.8686
            4   C1z C    13.9844  -10.1269
            5   C8y C    17.0602  -10.8259
            6   C1y C    14.6135  -11.3851
            7   C1y C    15.9417  -11.6648
            8   C8x C    18.2485  -11.5250
            9   C8y C    19.5068  -10.8259
            10  C8x C    19.5068   -9.4278
            11  C8x C    18.2485   -8.7287
            12  O1d O    16.9204   -7.4705
            13  O1d O    14.9630   -7.4705
            14  C1b C    12.9357   -9.0782
            15  C1b C    12.9357  -11.1055
            16  C1a C    11.6076   -9.4977
            17  C1b C    11.6076  -10.7559
            18  C1b C    10.6289  -11.7346
            19  C1a C     9.3007  -11.3851
            20  N1c N    20.6953  -11.5250
            21  C1a C    21.8836  -10.8259
            22  C1a C    20.6953  -12.9231
            23  O1a O    13.7048  -12.5036
            24  C8y C    15.9417  -13.0629
            25  C8x C    14.7310  -13.7619
            26  C8x C    14.7310  -15.1600
            27  C8y C    15.9417  -15.8591
            28  C8x C    17.1525  -15.1600
            29  C8x C    17.1525  -13.7619
            30  N1b N    15.9417  -17.2572
            31  C5a C    17.1525  -17.9562
            32  N1b N    18.3463  -17.2668
            33  O5a O    17.1527  -19.3380
            34  C1y C    19.5533  -17.9632
            35  O2x O    19.5535  -19.3380
            36  C1y C    20.7669  -20.0384
            37  C1y C    21.9802  -19.3376
            38  C1y C    21.9800  -17.9629
            39  C1y C    20.7665  -17.2625
            40  C1b C    20.7671  -21.4394
            41  O2a O    21.9582  -22.1271
            42  O1a O    20.7669  -15.8356
            43  O1a O    23.2073  -20.0461
            44  O2a O    23.2184  -17.2481
            45  C1b C    24.4048  -17.9332
            46  C8y C    25.5981  -17.2443
            47  C8x C    26.7878  -17.9313
            48  C8x C    28.0012  -17.2309
            49  C8x C    28.0013  -15.8297
            50  C8x C    26.8117  -15.1427
            51  C8x C    25.5982  -15.8432
            52  S4a S    21.9582  -23.5282
            53  O1d O    21.9582  -24.9282 #-
            54  O1d O    20.5582  -23.5282
            55  O1d O    23.3582  -23.5282
            56  Z   K    24.0800  -25.4800 #+
BOND        59
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    2  12 2
            14    2  13 2
            15    4  14 1 #Up
            16    4  15 1 #Down
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21    9  20 1
            22   20  21 1
            23   20  22 1
            24    6  23 1 #Up
            25    7  24 1 #Up
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 2
            36   34  32 1 #Up
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   34  39 1
            43   36  40 1 #Up
            44   40  41 1
            45   39  42 1 #Down
            46   37  43 1 #Down
            47   38  44 1 #Up
            48   44  45 1
            49   45  46 1
            50   46  47 2
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   50  51 2
            55   46  51 1
            56   41  52 1
            57   52  53 1
            58   52  54 2
            59   52  55 2
///
ENTRY       D11007                      Drug
NAME        Volixibat (USAN/INN)
FORMULA     C38H51N3O12S2
EXACT_MASS  805.2914
MOL_WEIGHT  805.9544
REMARK      Chemical structure group: DG02830
EFFICACY    Hepatoprotectant
COMMENT     Treatment of gastrointestinal, metabolic and liver disease
DBLINKS     CAS: 1025216-57-2
            PubChem: 342581843
ATOM        55
            1   C8y C    17.0676   -9.1519
            2   S2x S    15.9486   -8.2427
            3   C1x C    14.6199   -8.5925
            4   C1z C    13.9905   -9.8513
            5   C8y C    17.0676  -10.5506
            6   C1y C    14.6199  -11.1101
            7   C1y C    15.9486  -11.3899
            8   C8x C    18.2564  -11.2500
            9   C8y C    19.5153  -10.5506
            10  C8x C    19.5153   -9.1519
            11  C8x C    18.2564   -8.4525
            12  O1d O    16.9278   -7.1937
            13  O1d O    14.9695   -7.1937
            14  C1b C    12.9413   -8.8021
            15  C1b C    12.9413  -10.8303
            16  C1a C    11.6126   -9.2218
            17  C1b C    11.6126  -10.4806
            18  C1b C    10.6335  -11.4597
            19  C1a C     9.3047  -11.1101
            20  N1c N    20.7043  -11.2500
            21  C1a C    21.8931  -10.5506
            22  C1a C    20.7043  -12.6487
            23  O1a O    13.7108  -12.2290
            24  C8y C    15.9486  -12.7886
            25  C8x C    14.7374  -13.4879
            26  C8x C    14.7374  -14.8866
            27  C8y C    15.9486  -15.5860
            28  C8x C    17.1600  -14.8866
            29  C8x C    17.1600  -13.4879
            30  N1b N    15.9486  -16.9847
            31  C5a C    17.1600  -17.6840
            32  N1b N    18.3543  -16.9943
            33  O5a O    17.1602  -19.0664
            34  C1y C    19.5618  -17.6910
            35  O2x O    19.5620  -19.0664
            36  C1y C    20.7759  -19.7671
            37  C1y C    21.9898  -19.0660
            38  C1y C    21.9896  -17.6907
            39  C1y C    20.7755  -16.9900
            40  C1b C    20.7761  -21.1687
            41  O2a O    21.9677  -21.8567
            42  O1a O    20.7759  -15.5625
            43  O1a O    23.2174  -19.7748
            44  O2a O    23.2285  -16.9756
            45  C1b C    24.4154  -17.6610
            46  C8y C    25.6092  -16.9718
            47  C8x C    26.7994  -17.6591
            48  C8x C    28.0134  -16.9584
            49  C8x C    28.0135  -15.5566
            50  C8x C    26.8234  -14.8693
            51  C8x C    25.6093  -15.5701
            52  S4a S    21.9677  -23.2584
            53  O1d O    21.9677  -24.6590
            54  O1d O    20.5671  -23.2584
            55  O1d O    23.3684  -23.2584
BOND        59
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    2  12 2
            14    2  13 2
            15    4  14 1 #Up
            16    4  15 1 #Down
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21    9  20 1
            22   20  21 1
            23   20  22 1
            24    6  23 1 #Up
            25    7  24 1 #Up
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   27  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 2
            36   34  32 1 #Up
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   34  39 1
            43   36  40 1 #Up
            44   40  41 1
            45   39  42 1 #Down
            46   37  43 1 #Down
            47   38  44 1 #Up
            48   44  45 1
            49   45  46 1
            50   46  47 2
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   50  51 2
            55   46  51 1
            56   41  52 1
            57   52  53 1
            58   52  54 2
            59   52  55 2
///
ENTRY       D11008                      Drug
NAME        Voretigene neparvovec (USAN/INN);
            Voretigene neparvovec-rzyl;
            Luxturna (TN)
REMARK      ATC code: S01XA27
            Product: D11008<US>
EFFICACY    Vision loss treatment
  DISEASE   Retinal dystrophy (biallelic RPE65 mutated) [DS:H00527 H00837]
COMMENT     Gene therapy product
            Adeno-associated virus serotype 2 (AAV2) vector carrying a functional copy of the RPE65 gene into the retinal pigment epithelial (RPE) cells
TARGET      RPE65 [HSA:6121] [KO:K11158]
DBLINKS     CAS: 1646819-03-5
            PubChem: 342581844
///
ENTRY       D11009                      Drug
NAME        Indacaterol acetate (JAN)
FORMULA     C24H28N2O3. C2H4O2
EXACT_MASS  452.2311
MOL_WEIGHT  452.5427
CLASS       Cardiovascular agent
             DG01456  Adrenergic receptor agonist
              DG01455  beta-Adrenergic receptor agonist
               DG01452  beta2-Adrenergic receptor agonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: R03AC18
            Chemical structure group: DG01057
            Product (DG01057): D09319<JP>
            Product (mixture): D11861<JP> D11862<JP>
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist
COMMENT     Phenethylamine derivative
TARGET      ADRB2 [HSA:154] [KO:K04142]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 1000160-96-2
            PubChem: 346930787
ATOM        33
            1   C1c C    16.5459  -17.5316
            2   C1b C    17.8132  -16.8276
            3   C8y C    15.3491  -16.8276
            4   N1b N    19.0101  -17.4612
            5   C1y C    20.2070  -16.8276
            6   C1x C    20.3478  -15.4195
            7   C8y C    21.6855  -15.1378
            8   C8y C    22.4599  -16.3347
            9   C1x C    21.4743  -17.3908
            10  C8x C    22.3895  -13.9410
            11  C8y C    23.8680  -13.9410
            12  C8y C    24.5721  -15.1378
            13  C8x C    23.8680  -16.3347
            14  C1b C    25.9802  -15.1378
            15  C1a C    26.6842  -13.9410
            16  C1b C    24.5017  -12.7441
            17  C1a C    25.9802  -12.7441
            18  C8y C    14.2226  -17.4612
            19  C8y C    12.9553  -16.7571
            20  C8y C    12.9553  -15.3491
            21  C8x C    14.2226  -14.7154
            22  C8x C    15.3491  -15.3491
            23  C8x C    14.2226  -18.8693
            24  C8x C    12.9553  -19.5733
            25  C8y C    11.7584  -18.8693
            26  N4x N    11.7584  -17.4612
            27  O5x O    10.5615  -19.5733
            28  O1a O    11.7584  -14.7154
            29  O1a O    16.5459  -18.9397
            30  C6a C    27.7900  -18.9700
            31  C1a C    29.0024  -19.6700
            32  O6a O    26.5776  -19.6700
            33  O6a O    27.7900  -17.5700
BOND        35
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   12  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19    3  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24    3  22 1
            25   18  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   19  26 1
            30   25  27 2
            31   20  28 1
            32    1  29 1 #Down
            33   30  31 1
            34   30  32 1
            35   30  33 2
///
ENTRY       D11010                      Drug
NAME        Micafungin sodium hydrate (JAN)
FORMULA     C56H70N9O23S. Na. 2H2O
EXACT_MASS  1327.4414
MOL_WEIGHT  1328.2868
REMARK      Therapeutic category: 6179
            ATC code: J02AX05
            Chemical structure group: DG00637
            Product (DG00637): D02465<JP/US> D11010<JP>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
COMMENT     Echinocandins
TARGET      beta-1,3-glucan synthase [KO:K00706]
INTERACTION  
DBLINKS     PubChem: 346930788
ATOM        92
            1   C8x C    31.7646  -13.0137
            2   C8x C    31.7646  -14.4130
            3   C8y C    32.9541  -15.1127
            4   C8x C    34.2135  -14.4130
            5   C8y C    34.2135  -13.0137
            6   C8y C    32.9541  -12.3140
            7   O1a O    32.9541  -10.9147
            8   O2a O    35.4029  -12.3140
            9   C1c C    32.9541  -16.5120
            10  C1c C    31.7646  -17.2117
            11  O1a O    34.1435  -17.2117
            12  S4a S    36.8022  -12.3140
            13  O1d O    36.8022  -13.7134
            14  O1d O    36.8022  -10.9147
            15  O1d O    38.2015  -12.3140 #-
            16  C1c C    30.5053  -16.5120
            17  N1b N    30.5053  -15.1127
            18  C5a C    29.3158  -17.2117
            19  N1b N    29.3158  -18.6110
            20  O5a O    28.1264  -16.5120
            21  C1c C    28.1264  -19.3107
            22  C5a C    26.9370  -18.6110
            23  C1c C    28.1264  -20.7100
            24  C1b C    29.3158  -21.4097
            25  O1a O    26.9370  -21.4097
            26  C5a C    29.3158  -22.8090
            27  O5a O    28.1264  -23.5086
            28  N1a N    30.5053  -23.5086
            29  N1y N    25.7685  -19.4754
            30  C1y C    24.6551  -18.6603
            31  O5a O    26.9370  -17.2117
            32  C5a C    24.4882  -17.2117
            33  O5a O    25.6776  -16.5120
            34  C1y C    23.5129  -19.5299
            35  C1y C    23.9438  -20.8390
            36  C1x C    25.3501  -20.8398
            37  N1b N    23.2987  -16.5120
            38  C5a C    29.3158  -14.4130
            39  C1y C    29.3515  -12.9645
            40  N1y N    28.2730  -12.1036
            41  C5a C    26.8670  -13.0137
            42  C1c C    25.6776  -12.3140
            43  O5a O    26.8670  -14.4130
            44  C1c C    25.6776  -10.9147
            45  C1a C    26.8670  -10.2151
            46  O1a O    24.4882  -10.2151
            47  C1x C    30.5191  -12.2125
            48  C1y C    30.1530  -10.8173
            49  C1x C    28.7380  -10.8272
            50  O5a O    28.1264  -15.1127
            51  O1a O    31.0138   -9.7388
            52  N1b N    24.4882  -13.0137
            53  C5a C    23.2987  -12.3140
            54  C1c C    22.1093  -13.0137
            55  O5a O    23.2987  -10.9147
            56  N1b N    20.9199  -12.3140
            57  C1b C    22.1093  -14.4130
            58  C1c C    21.1298  -15.3926
            59  C1c C    21.8994  -16.8619
            60  O1a O    19.7305  -15.6025
            61  O1a O    21.4097  -18.1912
            62  O1a O    22.2252  -19.0489
            63  C1a C    23.1287  -21.9525
            64  O1a O    31.7646  -18.6110
            65  C5a C    19.7305  -13.0137
            66  C8y C    18.5410  -12.3140
            67  O5a O    19.7305  -14.4130
            68  C8x C    18.5410  -10.9147
            69  C8x C    17.2816  -10.2151
            70  C8y C    16.0922  -10.9147
            71  C8x C    16.0922  -12.3140
            72  C8x C    17.2816  -13.0137
            73  C8y C    14.9028  -10.2151
            74  O2x O    13.0837   -8.8857
            75  N5x N    14.4830   -8.8857
            76  C8y C    12.6639  -10.2151
            77  C8x C    13.7833  -11.0547
            78  C8y C    11.4045  -10.9147
            79  C8x C    10.2151  -10.2151
            80  C8x C     8.9557  -10.8448
            81  C8y C     8.9557  -12.2441
            82  C8x C    10.1451  -13.0137
            83  C8x C    11.4045  -12.3140
            84  O2a O     7.7662  -12.9437
            85  C1b C     6.5768  -12.2441
            86  C1b C     5.3174  -12.9437
            87  C1b C     4.1280  -12.1741
            88  C1b C     2.9386  -12.8738
            89  C1a C     1.7492  -12.1741
            90  Z   Na   39.8108  -12.3840 #+
            91  O0  O    39.4100  -19.1800
            92  O0  O    39.4100  -21.1400
BOND        95
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     3   9 1
            10    9  10 1
            11    9  11 1 #Down
            12    8  12 1
            13   12  13 2
            14   12  14 2
            15   12  15 1
            16   10  16 1
            17   16  17 1 #Up
            18   16  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   21  23 1
            24   23  24 1
            25   23  25 1 #Up
            26   24  26 1
            27   26  27 2
            28   26  28 1
            29   22  29 1
            30   29  30 1
            31   22  31 2
            32   30  32 1 #Up
            33   32  33 2
            34   30  34 1
            35   34  35 1
            36   35  36 1
            37   29  36 1
            38   32  37 1
            39   17  38 1
            40   39  38 1 #Up
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   41  43 2
            45   42  44 1
            46   44  45 1
            47   44  46 1 #Down
            48   39  47 1
            49   47  48 1
            50   48  49 1
            51   40  49 1
            52   38  50 2
            53   48  51 1 #Down
            54   42  52 1 #Up
            55   52  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 1 #Down
            59   54  57 1
            60   57  58 1
            61   37  59 1
            62   58  59 1
            63   58  60 1 #Down
            64   59  61 1 #Down
            65   34  62 1 #Down
            66   35  63 1 #Down
            67   10  64 1 #Up
            68   56  65 1
            69   65  66 1
            70   65  67 2
            71   66  68 2
            72   68  69 1
            73   69  70 2
            74   70  71 1
            75   71  72 2
            76   66  72 1
            77   70  73 1
            78   74  75 1
            79   74  76 1
            80   76  77 2
            81   77  73 1
            82   75  73 2
            83   76  78 1
            84   78  79 2
            85   79  80 1
            86   80  81 2
            87   81  82 1
            88   82  83 2
            89   78  83 1
            90   81  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   88  89 1
///
ENTRY       D11011                      Drug
NAME        Alpelisib (JAN/USAN/INN);
            Piqray (TN)
FORMULA     C19H22F3N5O2S
EXACT_MASS  441.1446
MOL_WEIGHT  441.4705
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      ATC code: L01EM03
            Product: D11011<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
  DISEASE   Breast cancer (HR-positive, HER2-negative, PIK3CA-mutated) [DS:H00031]
TARGET      PIK3CA* [HSA_VAR:5290v1] [HSA:5290] [KO:K00922]
  NETWORK   N10023  PI3K inhibitor to gain-of-function mutated PIK3CA
INTERACTION  
DBLINKS     CAS: 1217486-61-7
            PubChem: 346930789
            PDB-CCD: 1LT
ATOM        30
            1   C8y C    15.0500  -22.8900
            2   N5x N    15.4000  -24.2900
            3   C8y C    16.8000  -24.2900
            4   C8y C    17.2900  -22.9600
            5   S2x S    16.1700  -22.1200
            6   N1b N    13.8600  -22.1900
            7   C5a C    12.6700  -22.8900
            8   N1y N    11.4800  -22.1900
            9   O5a O    12.6700  -24.2900
            10  C1y C    11.4800  -20.7900
            11  C1x C    10.1500  -20.3700
            12  C1x C     9.3100  -21.4900
            13  C1x C    10.1500  -22.6100
            14  C5a C    12.6700  -20.0900
            15  N1a N    13.8600  -20.7900
            16  O5a O    12.6700  -18.6900
            17  C8y C    18.4800  -22.2600
            18  C1a C    17.6008  -25.4384
            19  C8x C    19.6981  -22.9501
            20  C8x C    20.9048  -22.2403
            21  N5x N    20.9634  -20.8403
            22  C8y C    19.6753  -20.1502
            23  C8x C    18.4686  -20.8600
            24  C1d C    19.6476  -18.7602
            25  C1a C    18.4386  -18.0938
            26  C1d C    20.8622  -18.0261
            27  X   F    22.0747  -17.3261
            28  C1a C    18.4659  -19.4743
            29  X   F    21.5622  -19.2385
            30  X   F    20.1622  -16.8137
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     6   1 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14  15 1
            16   10  14 1 #Up
            17   14  16 2
            18   17   4 1
            19    3  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   17  23 2
            26   22  24 1
            27   24  25 1
            28   24  26 1
            29   26  27 1
            30   24  28 1
            31   26  29 1
            32   26  30 1
///
ENTRY       D11012                      Drug
NAME        Lorlatinib (JAN/USAN/INN);
            Lorbrena (TN)
FORMULA     C21H19FN6O2
EXACT_MASS  406.1554
MOL_WEIGHT  406.413
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
REMARK      Therapeutic category: 4291
            ATC code: L01ED05
            Product: D11012<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (ALK positive) [DS:H00014]
TARGET      EML4-ALK [HSA_VAR:238v2] [HSA:238] [KO:K05119]
            ALK (CD246) [HSA:238] [KO:K05119]
            ROS1 [HSA:6098] [KO:K05088]
  NETWORK   N10004  Second/third-generation tyrosine kinase inhibitor to ALK fusion
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
            Transporter induction: ABCB1 [HSA:5243]
DBLINKS     CAS: 1454846-35-5
            PubChem: 346930790
            ChEBI: 143117
            PDB-CCD: 5P8
ATOM        30
            1   C8y C    18.0153  -18.0595
            2   C8y C    18.0153  -19.3981
            3   N5x N    19.1531  -20.0674
            4   C8x C    20.3579  -19.3981
            5   C8y C    20.3579  -18.0595
            6   C8x C    19.1531  -17.3902
            7   C8y C    21.4957  -17.3902
            8   O2x O    16.8775  -17.3902
            9   C1y C    16.8775  -16.0516
            10  C8y C    15.7397  -15.3823
            11  C8y C    22.7673  -17.7918
            12  N4y N    23.7105  -16.7209
            13  N5x N    22.7673  -15.5100
            14  C8y C    21.4957  -16.0516
            15  C1x C    19.6216  -15.3823
            16  C8y C    15.7397  -14.0437
            17  C8x C    14.6018  -13.3744
            18  C8x C    13.4640  -14.0437
            19  C8y C    13.4640  -15.3823
            20  C8x C    14.6018  -16.0516
            21  X   F    12.3262  -16.0516
            22  C5x C    17.7476  -13.3744
            23  N1y N    19.6216  -14.0437
            24  O5x O    17.7476  -12.0358
            25  C1a C    18.0395  -15.3870
            26  N1a N    16.8533  -20.0628
            27  C1a C    25.0491  -16.7209
            28  C3b C    23.1766  -19.0664
            29  N3a N    23.5231  -20.3594
            30  C1a C    20.7393  -13.2563
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    7  14 1
            16   15  14 1
            17   10  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   10  20 1
            23   19  21 1
            24   22  23 1
            25   22  16 1
            26   22  24 2
            27   23  15 1
            28    9  25 1 #Up
            29    2  26 1
            30   12  27 1
            31   11  28 1
            32   28  29 3
            33   23  30 1
///
ENTRY       D11013                      Drug
NAME        Cefiderocol sulfate tosylate (USAN);
            Cefiderocol tosilate sulfate hydrate (JAN);
            Cefiderocol sulfate tosilate;
            Fetroja (TN);
            Fetcroja (TN)
FORMULA     (C30H34ClN7O10S2)3. (C7H8O3S)4. H2SO4. xH2O
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
REMARK      ATC code: J01DI04
            Chemical structure group: DG02976
            Product (DG02976): D11013<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Siderophore cephalosporin
            Treatment of complicated urinary tract infections (cUTIs), including pyelonephritis
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     PubChem: 346930791
ATOM        200
            1   N1y N    24.3600  -17.6400
            2   C1y C    24.3600  -16.2400
            3   S2x S    25.5500  -15.5400
            4   C1x C    26.8100  -16.2400
            5   C2y C    26.8100  -17.6400
            6   C2y C    25.5500  -18.3400
            7   C5x C    22.9600  -17.6400
            8   C1y C    22.9600  -16.2400
            9   C6a C    25.5500  -19.7400
            10  O6a O    24.3600  -20.4400
            11  O6a O    26.7400  -20.4400 #-
            12  O5x O    21.9800  -18.6200
            13  C5a C    20.5800  -16.2400
            14  N1b N    21.7700  -15.5400
            15  C2c C    19.3900  -15.5400
            16  O5a O    20.5800  -17.6400
            17  C8y C    18.2000  -16.2400
            18  N2b N    19.3900  -14.1400
            19  O2a O    20.6500  -13.5100
            20  C1d C    20.6500  -12.1100
            21  N5x N    17.7800  -17.5700
            22  C8y C    16.3800  -17.5700
            23  S2x S    15.8900  -16.2400
            24  C8x C    17.0800  -15.4000
            25  C1b C    28.0000  -18.3400
            26  N2y N    29.1900  -17.6400 #+
            27  C1x C    29.6800  -16.3100
            28  C1x C    31.0800  -16.3100
            29  C1x C    31.5000  -17.6400
            30  C1x C    30.3800  -18.4800
            31  N1a N    15.5400  -18.6900
            32  C1a C    19.2500  -12.1100
            33  C1a C    20.6500  -10.7100
            34  C6a C    22.0500  -12.1100
            35  O6a O    22.7500  -13.3000
            36  O6a O    22.7500  -10.9200
            37  C1b C    29.1900  -19.0400
            38  C1b C    28.0000  -19.7400
            39  N1b N    28.0000  -21.1400
            40  C5a C    26.8100  -21.8400
            41  O5a O    25.5919  -21.1499
            42  C8y C    26.8214  -23.2400
            43  C8x C    25.6062  -23.9548
            44  C8x C    25.6176  -25.3547
            45  C8y C    26.8357  -26.0448
            46  C8y C    28.0509  -25.3300
            47  C8y C    28.0395  -23.9300
            48  X   Cl   29.2641  -23.2092
            49  O1a O    29.2877  -26.0307
            50  O1a O    26.7770  -27.4395
            51  C8x C    38.4300  -14.9800
            52  C8x C    38.4300  -16.3800
            53  C8y C    39.6424  -17.0800
            54  C8x C    40.8549  -16.3800
            55  C8x C    40.8549  -14.9800
            56  C8y C    39.6424  -14.2800
            57  C1a C    39.6424  -18.4798
            58  S4a S    39.6424  -12.8802
            59  O1d O    38.2424  -12.8802
            60  O1d O    41.0424  -12.8802
            61  O1d O    39.6424  -11.4802
            62  S4a S    39.7600  -21.9800
            63  O1d O    39.7600  -23.3800
            64  O1d O    39.7600  -20.5800
            65  O1d O    41.1600  -21.9800
            66  O1d O    38.3600  -21.9800
            67  O0  O    40.4600  -26.2500
            68  N1y N    24.3600  -17.6400
            69  C1y C    24.3600  -16.2400
            70  S2x S    25.5500  -15.5400
            71  C1x C    26.8100  -16.2400
            72  C2y C    26.8100  -17.6400
            73  C2y C    25.5500  -18.3400
            74  C6a C    25.5500  -19.7400
            75  O6a O    24.3600  -20.4400
            76  O6a O    26.7400  -20.4400 #-
            77  C1b C    28.0000  -18.3400
            78  N2y N    29.1900  -17.6400 #+
            79  C1x C    29.6800  -16.3100
            80  C1x C    31.0800  -16.3100
            81  C1x C    31.5000  -17.6400
            82  C1x C    30.3800  -18.4800
            83  C1b C    29.1900  -19.0400
            84  C1b C    28.0000  -19.7400
            85  N1b N    28.0000  -21.1400
            86  C5a C    26.8100  -21.8400
            87  O5a O    25.5919  -21.1499
            88  C8y C    26.8214  -23.2400
            89  C8x C    25.6062  -23.9548
            90  C8x C    25.6176  -25.3547
            91  C8y C    26.8357  -26.0448
            92  C8y C    28.0509  -25.3300
            93  C8y C    28.0395  -23.9300
            94  X   Cl   29.2641  -23.2092
            95  O1a O    29.2877  -26.0307
            96  O1a O    26.7770  -27.4395
            97  C1y C    22.9600  -16.2400
            98  C5x C    22.9600  -17.6400
            99  O5x O    21.9800  -18.6200
            100 N1b N    21.7700  -15.5400
            101 C5a C    20.5800  -16.2400
            102 C2c C    19.3900  -15.5400
            103 C8y C    18.2000  -16.2400
            104 N5x N    17.7800  -17.5700
            105 C8y C    16.3800  -17.5700
            106 S2x S    15.8900  -16.2400
            107 C8x C    17.0800  -15.4000
            108 N1a N    15.5400  -18.6900
            109 N2b N    19.3900  -14.1400
            110 O2a O    20.6500  -13.5100
            111 C1d C    20.6500  -12.1100
            112 C1a C    19.2500  -12.1100
            113 C1a C    20.6500  -10.7100
            114 C6a C    22.0500  -12.1100
            115 O6a O    22.7500  -13.3000
            116 O6a O    22.7500  -10.9200
            117 O5a O    20.5800  -17.6400
            118 N1y N    24.3600  -17.6400
            119 C1y C    24.3600  -16.2400
            120 S2x S    25.5500  -15.5400
            121 C1x C    26.8100  -16.2400
            122 C2y C    26.8100  -17.6400
            123 C2y C    25.5500  -18.3400
            124 C6a C    25.5500  -19.7400
            125 O6a O    24.3600  -20.4400
            126 O6a O    26.7400  -20.4400 #-
            127 C1b C    28.0000  -18.3400
            128 N2y N    29.1900  -17.6400 #+
            129 C1x C    29.6800  -16.3100
            130 C1x C    31.0800  -16.3100
            131 C1x C    31.5000  -17.6400
            132 C1x C    30.3800  -18.4800
            133 C1b C    29.1900  -19.0400
            134 C1b C    28.0000  -19.7400
            135 N1b N    28.0000  -21.1400
            136 C5a C    26.8100  -21.8400
            137 O5a O    25.5919  -21.1499
            138 C8y C    26.8214  -23.2400
            139 C8x C    25.6062  -23.9548
            140 C8x C    25.6176  -25.3547
            141 C8y C    26.8357  -26.0448
            142 C8y C    28.0509  -25.3300
            143 C8y C    28.0395  -23.9300
            144 X   Cl   29.2641  -23.2092
            145 O1a O    29.2877  -26.0307
            146 O1a O    26.7770  -27.4395
            147 C1y C    22.9600  -16.2400
            148 C5x C    22.9600  -17.6400
            149 O5x O    21.9800  -18.6200
            150 N1b N    21.7700  -15.5400
            151 C5a C    20.5800  -16.2400
            152 C2c C    19.3900  -15.5400
            153 C8y C    18.2000  -16.2400
            154 N5x N    17.7800  -17.5700
            155 C8y C    16.3800  -17.5700
            156 S2x S    15.8900  -16.2400
            157 C8x C    17.0800  -15.4000
            158 N1a N    15.5400  -18.6900
            159 N2b N    19.3900  -14.1400
            160 O2a O    20.6500  -13.5100
            161 C1d C    20.6500  -12.1100
            162 C1a C    19.2500  -12.1100
            163 C1a C    20.6500  -10.7100
            164 C6a C    22.0500  -12.1100
            165 O6a O    22.7500  -13.3000
            166 O6a O    22.7500  -10.9200
            167 O5a O    20.5800  -17.6400
            168 C8x C    38.4300  -14.9800
            169 C8x C    38.4300  -16.3800
            170 C8y C    39.6424  -17.0800
            171 C8x C    40.8549  -16.3800
            172 C8x C    40.8549  -14.9800
            173 C8y C    39.6424  -14.2800
            174 S4a S    39.6424  -12.8802
            175 O1d O    38.2424  -12.8802
            176 O1d O    41.0424  -12.8802
            177 O1d O    39.6424  -11.4802
            178 C1a C    39.6424  -18.4798
            179 C8x C    38.4300  -14.9800
            180 C8x C    38.4300  -16.3800
            181 C8y C    39.6424  -17.0800
            182 C8x C    40.8549  -16.3800
            183 C8x C    40.8549  -14.9800
            184 C8y C    39.6424  -14.2800
            185 S4a S    39.6424  -12.8802
            186 O1d O    38.2424  -12.8802
            187 O1d O    41.0424  -12.8802
            188 O1d O    39.6424  -11.4802
            189 C1a C    39.6424  -18.4798
            190 C8x C    38.4300  -14.9800
            191 C8x C    38.4300  -16.3800
            192 C8y C    39.6424  -17.0800
            193 C8x C    40.8549  -16.3800
            194 C8x C    40.8549  -14.9800
            195 C8y C    39.6424  -14.2800
            196 S4a S    39.6424  -12.8802
            197 O1d O    38.2424  -12.8802
            198 O1d O    41.0424  -12.8802
            199 O1d O    39.6424  -11.4802
            200 C1a C    39.6424  -18.4798
BOND        210
            1    62  63 2
            2    62  64 2
            3    62  65 1
            4    62  66 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    1   7 1
            12    7   8 1
            13    2   8 1
            14    6   9 1
            15    9  10 2
            16    9  11 1
            17    7  12 2
            18   13  14 1
            19    8  14 1 #Up
            20   13  15 1
            21   13  16 2
            22   15  17 1
            23   15  18 2
            24   18  19 1
            25   19  20 1
            26   17  21 1
            27   21  22 2
            28   22  23 1
            29   23  24 1
            30   17  24 2
            31    5  25 1
            32   25  26 1
            33   26  27 1
            34   27  28 1
            35   28  29 1
            36   29  30 1
            37   26  30 1
            38   22  31 1
            39   20  32 1
            40   20  33 1
            41   20  34 1
            42   34  35 1
            43   34  36 2
            44   26  37 1
            45   37  38 1
            46   38  39 1
            47   39  40 1
            48   40  41 2
            49   40  42 1
            50   42  43 2
            51   43  44 1
            52   44  45 2
            53   45  46 1
            54   46  47 2
            55   42  47 1
            56   47  48 1
            57   46  49 1
            58   45  50 1
            59   68  69 1
            60   69  70 1
            61   70  71 1
            62   71  72 1
            63   72  73 2
            64   68  73 1
            65   68  98 1
            66   98  97 1
            67   69  97 1
            68   73  74 1
            69   74  75 2
            70   74  76 1
            71   98  99 2
            72  101 100 1
            73   97 100 1 #Up
            74  101 102 1
            75  101 117 2
            76  102 103 1
            77  102 109 2
            78  109 110 1
            79  110 111 1
            80  103 104 1
            81  104 105 2
            82  105 106 1
            83  106 107 1
            84  103 107 2
            85   72  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   80  81 1
            90   81  82 1
            91   78  82 1
            92  105 108 1
            93  111 112 1
            94  111 113 1
            95  111 114 1
            96  114 115 1
            97  114 116 2
            98   78  83 1
            99   83  84 1
            100  84  85 1
            101  85  86 1
            102  86  87 2
            103  86  88 1
            104  88  89 2
            105  89  90 1
            106  90  91 2
            107  91  92 1
            108  92  93 2
            109  88  93 1
            110  93  94 1
            111  92  95 1
            112  91  96 1
            113 118 119 1
            114 119 120 1
            115 120 121 1
            116 121 122 1
            117 122 123 2
            118 118 123 1
            119 118 148 1
            120 148 147 1
            121 119 147 1
            122 123 124 1
            123 124 125 2
            124 124 126 1
            125 148 149 2
            126 151 150 1
            127 147 150 1 #Up
            128 151 152 1
            129 151 167 2
            130 152 153 1
            131 152 159 2
            132 159 160 1
            133 160 161 1
            134 153 154 1
            135 154 155 2
            136 155 156 1
            137 156 157 1
            138 153 157 2
            139 122 127 1
            140 127 128 1
            141 128 129 1
            142 129 130 1
            143 130 131 1
            144 131 132 1
            145 128 132 1
            146 155 158 1
            147 161 162 1
            148 161 163 1
            149 161 164 1
            150 164 165 1
            151 164 166 2
            152 128 133 1
            153 133 134 1
            154 134 135 1
            155 135 136 1
            156 136 137 2
            157 136 138 1
            158 138 139 2
            159 139 140 1
            160 140 141 2
            161 141 142 1
            162 142 143 2
            163 138 143 1
            164 143 144 1
            165 142 145 1
            166 141 146 1
            167  51  52 2
            168  52  53 1
            169  53  54 2
            170  54  55 1
            171  55  56 2
            172  51  56 1
            173  53  57 1
            174  56  58 1
            175  58  59 2
            176  58  60 2
            177  58  61 1
            178 168 169 2
            179 169 170 1
            180 170 171 2
            181 171 172 1
            182 172 173 2
            183 168 173 1
            184 170 178 1
            185 173 174 1
            186 174 175 2
            187 174 176 2
            188 174 177 1
            189 179 180 2
            190 180 181 1
            191 181 182 2
            192 182 183 1
            193 183 184 2
            194 179 184 1
            195 181 189 1
            196 184 185 1
            197 185 186 2
            198 185 187 2
            199 185 188 1
            200 190 191 2
            201 191 192 1
            202 192 193 2
            203 193 194 1
            204 194 195 2
            205 190 195 1
            206 192 200 1
            207 195 196 1
            208 196 197 2
            209 196 198 2
            210 196 199 1
BRACKET     1    13.5100  -28.7000   13.5100   -8.8200
            1    32.2000   -8.8200   32.2000  -28.7000
            1  3
  ORIGINAL  1    1   2   3   4   5   6   9  10  11  26  27  28  29  30  31  38
            1   39  40  41  42  43  44  45  46  47  48  49  50  51   8   7  12
            1   15  14  16  18  22  23  24  25  32  19  20  21  33  34  35  36
            1   37  17  13
  REPEAT    1   69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84
            1   85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
            1  101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116
            1  117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132
            1  133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148
            1  149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164
            1  165 166 167 168 169 170
            2    37.0300  -19.3200   37.0300  -10.3600
            2    42.2800  -10.3600   42.2800  -19.3200
            2  4
  ORIGINAL  2   52  53  54  55  56  57  59  60  61  62  58
  REPEAT    2  171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186
            2  187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202
            2  203
            3    38.2200  -27.1600   38.2200  -25.1300
            3    41.0900  -25.1300   41.0900  -27.1600
            3  x
  ORIGINAL  3   68
  REPEAT    3 
///
ENTRY       D11014            Mixture   Drug
NAME        Glecaprevir and pibrentasvir;
            Mavyret (TN)
COMPONENT   (Glecaprevir [DR:D10814] | Glecaprevir hydrate [DR:D10815]), Pibrentasvir [DR:D10816]
CLASS       Antiviral
             DG03198  Anti-HCV agent
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
            Transporter inhibitor
             DG01622  ABCB1 inhibitor
             DG02862  ABCG2 inhibitor
             DG02865  SLCO1B1 inhibitor
             DG02907  SLCO1B3 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AP57
            Product: D11014<JP/US>
EFFICACY    Antiviral
  DISEASE   Chronic hepatitis C virus infection [DS:H00413]
COMMENT     Glecaprevir is an inhibitor and a substrate of P-gp, BCRP, OATP1B1/1B3.
            Pibrentasvir is a substrate of P-gp; it is also an inhibitor of P-gp, BCRP and OATP1B1.
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
            HCV NS5A [KO:K22275]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION Transporter inhibition: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
DBLINKS     PubChem: 348350486
///
ENTRY       D11015            Mixture   Drug
NAME        Meropenem and vaborbactam;
            Vabomere (TN)
  ABBR      MVB
COMPONENT   (Meropenem [DR:D02222] | Meropenem [DR:D08185]), Vaborbactam [DR:D10998]
REMARK      ATC code: J01DH52
            Product: D11015<US>
EFFICACY    Antibacterial
COMMENT     Treatment of complicated urinary tract infections
INTERACTION  
DBLINKS     PubChem: 348350487
///
ENTRY       D11016                      Drug
NAME        Aceneuramic acid (JAN/USAN)
FORMULA     C11H19NO9
EXACT_MASS  309.106
MOL_WEIGHT  309.2699
REMARK      Same as: C00270 C22382
            Chemical structure group: DG02580
EFFICACY    Myopathy treatment
COMMENT     Treatment of hereditary inclusion body myopathy (HIBM)
DBLINKS     CAS: 131-48-6
            PubChem: 348350488
            ChEBI: 173082
            PDB-CCD: SI3
ATOM        21
            1   O1a O     4.2000  -14.8400
            2   C1b C     5.4124  -14.1400
            3   C1c C     6.6249  -14.8400
            4   C1c C     7.8373  -14.1400
            5   C1c C     9.0497  -14.8400
            6   C1c C    10.2622  -14.1400
            7   C1c C    11.4746  -14.8400
            8   C1b C    12.6870  -14.1400
            9   C5a C    13.8995  -14.8400
            10  C6a C    15.1119  -14.1400
            11  O6a O    16.3244  -14.8400
            12  O1a O     6.6249  -16.2398
            13  O1a O     7.8373  -12.7400
            14  O1a O     9.0497  -16.2399
            15  N1b N    10.2622  -12.7403
            16  O1a O    11.4746  -16.2400
            17  O5a O    13.8995  -16.2397
            18  O6a O    15.1119  -12.7400
            19  C5a C    11.4954  -12.0280
            20  C1a C    12.7015  -12.7241
            21  O5a O    11.4951  -10.6401
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    3  12 1 #Down
            12    4  13 1 #Up
            13    5  14 1 #Up
            14    6  15 1 #Down
            15    7  16 1 #Down
            16    9  17 2
            17   10  18 2
            18   15  19 1
            19   19  20 1
            20   19  21 2
///
ENTRY       D11017                      Drug
NAME        Elapegademase (USAN/INN);
            Elapegademase (genetical recombination) (JAN);
            Elapegademase-lvlr;
            Revcovi (TN)
SEQUENCE    AQTPAFNKPK VELHVHLDGA IKPETILYYG RKRGIALPAD TPEELQNIIG MDKPLSLPEF
            LAKFDYYMPA IAGSREAVKR IAYEFVEMKA KDGVVYVEVR YSPHLLANSK VEPIPWNQAE
            GDLTPDEVVS LVNQGLQEGE RDFGVKVRSI LCCMRHQPSW SSEVVELCKK YREQTVVAID
            LAGDETIEGS SLFPGHVKAY AEAVKSGVHR TVHAGEVGSA NVVKEAVDTL KTERLGHGYH
            TLEDTTLYNR LRQENMHFEV CPWSSYLTGA WKPDTEHPVV RFKNDQVNYS LNTDDPLIFK
            STLDTDYQMT KNEMGFTEEE FKRLNINAAK SSFLPEDEKK ELLDLLYKAY GMPSPA
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: L03AX21
            Product: D11017<JP/US>
EFFICACY    Enzyme replacement (adenosine deaminase)
  DISEASE   Adenosine deaminase severe combined immune deficiency [DS:H02309]
COMMENT     Enzyme replacement therapy product
TARGET      ADA* [HSA_VAR:100v1] [HSA:100] [KO:K01488]
INTERACTION  
DBLINKS     CAS: 1709806-75-6
            PubChem: 348350489
///
ENTRY       D11018                      Drug
NAME        Depatuxizumab (USAN/INN)
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCTVSGYSIS SDFAWNWIRQ PPGKGLEWMG YISYSGNTRY
            QPSLKSRITI SRDTSKNQFF LKLNSVTAAD TATYYCVTAG RGFPYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS MSVSVGDRVT ITCHSSQDIN SNIGWLQQKP GKSFKGLIYH GTNLDDGVPS
            RFSGSGSGTD YTLTISSLQP EDFATYYCVQ YAQFPWTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L-214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1471999-69-5
            PubChem: 348350490
///
ENTRY       D11019                      Drug
NAME        Depatuxizumab mafodotin (USAN/INN);
            Depatuxizumab mafodotin (genetical recombination) (JAN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            See Mafodotin [DR:D10339]
DBLINKS     CAS: 1585973-65-4
            PubChem: 348350491
///
ENTRY       D11020                      Drug
NAME        Diclofenac etalhyaluronate sodium (JAN);
            Joycle (TN)
REMARK      Therapeutic category: 3999
            Chemical structure group: DG02959
            Product (DG02959): D11020<JP>
EFFICACY    Anti-inflammatory, Joint function improving agent
TARGET      PTGS2 (COX2) [HSA:5743] [KO:K11987]
            MMP1 [HSA:4312] [KO:K01388]
INTERACTION  
DBLINKS     PubChem: 348350492
///
ENTRY       D11021                      Drug
NAME        Baloxavir marboxil (JAN/USAN/INN);
            Xofluza (TN)
FORMULA     C27H23F2N3O7S
EXACT_MASS  571.1225
MOL_WEIGHT  571.5492
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
REMARK      Therapeutic category: 6250
            ATC code: J05AX25
            Chemical structure group: DG02962
            Product (DG02962): D11021<JP/US>
EFFICACY    Antiviral, cap-dependent endonuclease inhibitor
  DISEASE   Influenza [DS:H00398]
COMMENT     Antiviral for the treatment of influenza A and B
            Active form of prodrug: Baloxavir [DR:D11278]
TARGET      Influenza A virus polymerase acidic protein [KO:K19390]
INTERACTION  
DBLINKS     CAS: 1985606-14-1
            PubChem: 348350493
ATOM        40
            1   N1y N    17.0975  -16.8144
            2   N4y N    18.2887  -16.1138
            3   C8y C    18.2887  -14.7124
            4   C5x C    17.0975  -14.0117
            5   N1y N    15.9064  -14.7124
            6   C1y C    15.9064  -16.1138
            7   C8x C    19.5499  -16.8144
            8   C8x C    20.7410  -16.1138
            9   C8y C    20.7410  -14.7124
            10  C8y C    19.5499  -14.0117
            11  C1x C    14.7152  -14.0117
            12  C1x C    13.4540  -14.7124
            13  O2x O    13.4540  -16.1138
            14  C1x C    14.7152  -16.8144
            15  O5x O    17.0975  -12.6104
            16  O5x O    21.9322  -14.0117
            17  O2a O    19.5499  -12.6104
            18  C1b C    20.7410  -11.9097
            19  O7a O    21.9322  -12.6104
            20  C7a C    23.1233  -11.9097
            21  O7a O    24.3145  -12.6104
            22  C1a C    25.5056  -11.9097
            23  O6a O    23.1233  -10.5084
            24  C1x C    16.3969  -21.3688
            25  C8y C    15.5560  -20.2477
            26  C8y C    15.8363  -18.8464
            27  C1y C    17.0975  -18.2858
            28  S2x S    17.7982  -21.3688
            29  C8y C    18.3587  -18.9164
            30  C8y C    18.7091  -20.3178
            31  C8x C    14.8554  -17.8654
            32  C8x C    13.5241  -18.2858
            33  C8y C    13.1738  -19.6171
            34  C8y C    14.1547  -20.5981
            35  C8x C    20.0404  -20.7382
            36  C8x C    21.0914  -19.7573
            37  C8x C    20.7410  -18.4260
            38  C8x C    19.4098  -18.0056
            39  X   F    13.8044  -21.9293
            40  X   F    11.8425  -19.9675
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    3  10 2
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    6  14 1
            17    4  15 2
            18    9  16 2
            19   10  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   20  23 2
            26   26  27 1
            27   24  28 1
            28   27  29 1
            29   25  26 1
            30   28  30 1
            31   24  25 1
            32   29  30 1
            33   26  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   25  34 2
            38   30  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   29  38 2
            43   34  39 1
            44   33  40 1
            45   27   1 1 #Down
///
ENTRY       D11022                      Drug
NAME        Lemborexant (JAN/USAN/INN);
            Dayvigo (TN)
FORMULA     C22H20F2N4O2
EXACT_MASS  410.1554
MOL_WEIGHT  410.4166
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
             DG03202  Hypnotic
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      Therapeutic category: 1190
            ATC code: N05CM21
            Product: D11022<JP/US>
EFFICACY    Hypnotic, Orexin receptor antagonist
  DISEASE   Insomnia [DS:H01609]
COMMENT     Treatment of insomnia
TARGET      HCRTR [HSA:3061 3062] [KO:K04238 K04239]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 1369764-02-2
            PubChem: 348350494
            PDB-CCD: NRK
ATOM        30
            1   C1z C    17.9200  -15.7500
            2   C1y C    19.3200  -15.7500
            3   C1x C    18.6200  -14.5600
            4   C8x C    14.2800  -13.6500
            5   C8y C    14.2800  -15.0500
            6   C8x C    15.4700  -15.7500
            7   C8y C    16.7300  -15.0500
            8   C8x C    16.7300  -13.6500
            9   C8x C    15.4700  -12.9500
            10  C1b C    16.7300  -16.4500
            11  O2a O    16.7300  -17.8500
            12  C8y C    15.5400  -18.5500
            13  C8x C    14.3500  -17.8500
            14  N5x N    13.0900  -18.5500
            15  C8y C    13.0900  -19.9500
            16  N5x N    14.2800  -20.6500
            17  C8y C    15.5400  -19.9500
            18  C1a C    16.7300  -20.6500
            19  C1a C    11.9000  -20.6500
            20  X   F    13.0900  -15.7500
            21  C5a C    20.5100  -16.4500
            22  N1b N    20.5100  -17.8500
            23  O5a O    21.7000  -15.7500
            24  C8y C    21.7224  -18.5500
            25  N5x N    21.7224  -19.9498
            26  C8x C    22.9349  -20.6498
            27  C8y C    24.1473  -19.9498
            28  C8x C    24.1473  -18.5500
            29  C8x C    22.9349  -17.8500
            30  X   F    25.3618  -20.6510
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     4   9 1
            10    1   7 1 #Down
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21   15  19 1
            22    5  20 1
            23    2  21 1 #Up
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
///
ENTRY       D11023                      Drug
NAME        Evogliptin (INN)
FORMULA     C19H26F3N3O3
EXACT_MASS  401.1926
MOL_WEIGHT  401.4233
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      ATC code: A10BH07
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 1222102-29-5
            PubChem: 350078342
            PDB-CCD: 8VU
ATOM        28
            1   C5x C    23.9400  -17.9200
            2   N1x N    23.9400  -19.3200
            3   C1x C    22.7500  -20.0200
            4   C1x C    21.4900  -19.3200
            5   N1y N    21.4900  -17.9200
            6   C1y C    22.7500  -17.2200
            7   C5a C    20.3000  -17.2200
            8   C1b C    19.1100  -17.9200
            9   C1c C    17.9200  -17.2200
            10  C1b C    16.7300  -17.9200
            11  C8y C    15.5400  -17.2200
            12  O5a O    20.3000  -15.8200
            13  C8y C    14.3500  -17.9200
            14  C8x C    13.0900  -17.2200
            15  C8y C    13.0900  -15.8200
            16  C8y C    14.2800  -15.1200
            17  C8x C    15.5400  -15.8200
            18  X   F    11.9000  -15.1200
            19  X   F    14.3500  -19.3200
            20  X   F    14.2800  -13.7200
            21  N1a N    17.9200  -15.8200
            22  C1b C    22.7500  -15.8200
            23  O2a O    23.9400  -15.1200
            24  C1d C    23.9400  -13.7200
            25  O5x O    25.1300  -17.2200
            26  C1a C    22.5400  -13.7200
            27  C1a C    25.3400  -13.7200
            28  C1a C    23.9400  -12.3200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   13  19 1
            21   16  20 1
            22    9  21 1 #Up
            23    6  22 1 #Down
            24   22  23 1
            25   23  24 1
            26    1  25 2
            27   24  26 1
            28   24  27 1
            29   24  28 1
///
ENTRY       D11024                      Drug
NAME        Velmanase alfa (USAN/INN)
SEQUENCE    GGYETCPTVQ PNMLNVHLLP HTHDDVGWLK TVDQYFYGIK NDIQHAGVQY ILDSVISALL
            ADPTRRFIYV EIAFFSRWWH QQTNATQEVV RDLVRQGRLE FANGGWVMND EAATHYGAIV
            DQMTLGLRFL EDTFGNDGRP RVAWHIDPFG HSREQASLFA QMGFDGFFFG RLDYQDKWVR
            MQKLEMEQVW RASTSLKPPT ADLFTGVLPN GYNPPRNLCW DVLCVDQPLV EDPRSPEYNA
            KELVDYFLNV ATAQGRYYRT NHTVMTMGSD FQYENANMWF KNLDKLIRLV NAQQAKGSSV
            HVLYSTPACY LWELNKANLT WSVKHDDFFP YADGPHQFWT GYFSSRPALK RYERLSYNFL
            QVCNQLEALV GLAANVGPYG SGDSAPLNEA MAVLQHHDAV SGTSRQHVAN DYARQLAAGW
            GPCEVLLSNA LARLRGFKDH FTFCQQLNIS ICPLSQTAAR FQVIVYNPLG RKVNWMVRLP
            VSEGVFVVKD PNGRTVPSDV VIFPSSDSQA HPPELLFSAS LPALGFSTYS VAQVPRWKPQ
            ARAPQPIPRR SWSPALTIEN EHIRATFDPD TGLLMEIMNM NQQLLLPVRQ TFFWYNASIG
            DNESDQASGA YIFRPNQQKP LPVSRWAQIH LVKTPLVQEV HQNFSAWCSQ VVRLYPGQRH
            LELEWSVGPI PVGDTWGKEV ISRFDTPLET KGRFYTDSNG REILERRRDY RPTWKLNQTE
            PVAGNYYPVN TRIYITDGNM QLTVLTDRSQ GGSSLRDGSL ELMVHRRLLK DDGRGVSEPL
            MENGSGAWVR GRHLVLLDTA QAAAAGHRLL AEQEVLAPQV VLAPGGGAAY NLGAPPRTQF
            SGLRRDLPPS VHLLTLASWG PEMVLLRLEH QFAVGEDSGR NLSAPVTLNL RDLFSTFTIT
            RLQETTLVAN QLREAASRLK WTTNTGPTPH QTPYQLDPAN ITLEPMEIRT FLASVQWKEV
            DG
            (Disulfide bridge: 6-39, 219-224, 363-423, 444-452)
  TYPE      Peptide
REMARK      ATC code: A16AB15
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (alpha-mannosidase)
COMMENT     Enzyme replacement therapy product
            Treatment of alpha-Mannosidosis
TARGET      MAN2B1* [HSA_VAR:4125v1] [HSA:4125] [KO:K12311]
DBLINKS     CAS: 1492823-75-2
            PubChem: 350078343
///
ENTRY       D11025                      Drug
NAME        Idursulfase beta (INN);
            Idursulfase beta (genetical recombination) (JAN);
            Hunterase (TN)
FORMULA     C2689H4051N699O793S13
EXACT_MASS  59238.4521
MOL_WEIGHT  59274.9897
SEQUENCE    SETQANSTTD ALNVLLIIVD DLRPSLGCYG DKLVRSPNID QLASHSLLFQ NAFAQQAVCA
            PSRVSFLTGR RPDTTRLYDF NSYWRVHAGN FSTIPQYFKE NGYVTMSVGK VFHPGISSNH
            TDDSPYSWSF PPYHPSSEKY ENTKTCRGPD GELHANLLCP VDVLDVPEGT LPDKQSTEQA
            IQLLEKMKTS ASPFFLAVGY HKPHIPFRYP KEFQKLYPLE NITLAPDPEV PDGLPPVAYN
            PWMDIRQRED VQALNISVPY GPIPVDFQRK IRQSYFASVS YLDTQVGRLL SALDDLQLAN
            STIIAFTSDH GWALGEHGEW AKYSNFDVAT HVPLIFYVPG RTASLPEAGE KLFPYLDPFD
            SASQLMEPGR QSMDLVELVS LFPTLAGLAG LQVPPRCPVP SFHVELCREG KNLLKHFRFR
            DLEEDPYLPG NPRELIAYSQ YPRPSDIPQW NSDKPSLKDI KIMGYSIRTI DYRYTVWVGF
            NPDEFLANFS DIHAGELYFV DSDPLQDHNM YNDSQGGDLF QLLMP
            (Disulfide bridge: 146-159, 397-407)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB16
            Product: D11025<JP>
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (iduronate-2-sulfatase)
COMMENT     Enzyme replacement therapy product
            Treatment of Hunter syndrome
TARGET      IDS* [HSA_VAR:3423v1] [HSA:3423] [KO:K01136]
  NETWORK   N10013  Replacement of deficient IDS
DBLINKS     CAS: 1271734-34-9
            PubChem: 350078344
///
ENTRY       D11026                      Drug
NAME        Pegteograstim (INN)
SEQUENCE    MTPLGPASSL PQSFLLKSLE QVRKIQGDGA ALQEKLCATY KLCHPEELVL LGHSLGIPWA
            PLSSCPSQAL QLAGCLSQLH SGLFLYQGLL QALEGISPEL GPTLDTLQLD VADFATTIWQ
            QMEELGMAPA LQPTQGCAMP AFASAFQRRA GGVLVASHLQ SFLEVSYRVL RHLAQP
            (Disulfide bridge: 37-43, 65-75)
  TYPE      Peptide
CLASS       Immunological agent
             DG01753  Colony stimulating factor
              DG01781  Granulocyte colony stimulating factor (G-CSF)
REMARK      ATC code: L03AA17
EFFICACY    Antineutropenic, Granulocyte colony stimulating factor (G-CSF)
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 1329602-23-4
            PubChem: 350078345
///
ENTRY       D11027                      Drug
NAME        Ropeginterferon alfa-2b (INN);
            Ropeginterferon alfa-2b (genetical recombination) (JAN);
            Ropeginterferon alfa-2b-njft;
            Besremi (TN)
SEQUENCE    PCDLPQTHSL GSRRTLMLLA QMRRISLFSC LKDRHDFGFP QEEFGNQFQK AETIPVLHEM
            IQQIFNLFST KDSSAAWDET LLDKFYTELY QQLNDLEACV IQGVGVTETP LMKEDSILAV
            RKYFQRITLY LKEKKYSPCA WEVVRAEIMR SFSLSTNLQE SLRSKE
            (Disulfide bridge: 2-99, 30-139)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB15
            Product: D11027<US>
EFFICACY    Antineoplastic, Antiviral
  DISEASE   Polycythemia vera [DS:H00012]
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 1335098-50-4
            PubChem: 350078346
///
ENTRY       D11028                      Drug
NAME        Cenegermin (INN);
            Cenegermin-bkbj;
            Oxervate (TN)
SEQUENCE    SSSHPIFHRG EFSVCDSVSV WVGDKTTATD IKGKEVMVLG EVNINNSVFK QYFFETKCRD
            PNPVDSGCRG IDSKHWNSYC TTTHTFVKAL TMDGKQAAWR FIRIDTACVC VLSRKAVR
            (Disulfide bridge: 15-80, 58-108, 68-110)
  TYPE      Peptide
REMARK      ATC code: S01XA24
            Product: D11028<US>
EFFICACY    Antiglaucoma, Neuroprotectant
COMMENT     recombinant human nerve growth factor [HSA:4803] [KO:K02582]
            Treatment of moderate to severe neurotrophic keratitis
TARGET      NGFR (TNFRSF16, CD271) [HSA:4804] [KO:K02583]
DBLINKS     CAS: 1772578-74-1
            PubChem: 350078347
///
ENTRY       D11029                      Drug
NAME        Andexanet alfa (USAN/INN);
            Andexanet alfa (genetical recombination) (JAN);
            Andexxa (TN);
            Ondexxya (TN)
SEQUENCE    (heavy chain)
            IVGGQECKDG ECPWQALLIN EENEGFCGGT ILSEFYILTA AHCLYQAKRF KVRVGDRNTE
            QEEGGEAVHE VEVVIKHNRF TKETYDFDIA VLRLKTPITF RMNVAPACLP ERDWAESTLM
            TQKTGIVSGF GRTHEKGRQS TRLKMLEVPY VDRNSCKLSS SFIITQNMFC AGYDTKQEDA
            CQGDAGGPHV TRFKDTYFVT GIVSWGEGCA RKGKYGIYTK VTAFLKWIDR SMKTRGLPKA
            KSHAPEVITS SPLK
            (light chan)
            ANSFLFWNKY KDGDQCETSP CQNQGKCKDG LGEYTCTCLE GFEGKNCELF TRKLCSLDNG
            DCDQFCHEEQ NSVVCSCARG YTLADNGKAC IPTGPYPCGK QTLER
            (Disulfide bridge: H7-H12, H27-H43, H108-L98, H156-H170, H181-H209, L16-L27, L21-L36, L38-L47, L55-L66, L62-L75, L77-L90)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
REMARK      Therapeutic category: 3399
            ATC code: V03AB38
            Product: D11029<JP/US>
EFFICACY    Anticoagulant reversal (factor Xa inhibitors)
COMMENT     Ligand decoy
            Reversal of anticoagulation caused by factor Xa inhibitors
TARGET      F10 [HSA:2159] [KO:K01314]
INTERACTION  
DBLINKS     CAS: 1262449-58-0
            PubChem: 350078348
///
ENTRY       D11030                      Drug
NAME        Netarsudil (USAN/INN)
FORMULA     C28H27N3O3
EXACT_MASS  453.2052
MOL_WEIGHT  453.5323
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EX05
            Chemical structure group: DG02692
            Product (DG02692): D11031<US>
            Product (mixture): D11558<US>
EFFICACY    Antiglaucoma, Rho-associated kinase inhibitor
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     CAS: 1254032-66-0
            PubChem: 350078349
ATOM        34
            1   C8x C     3.4300  -15.6800
            2   N5x N     3.4300  -17.0800
            3   C8x C     4.6424  -17.7800
            4   C8y C     5.8549  -17.0800
            5   C8y C     5.8549  -15.6800
            6   C8x C     4.6424  -14.9800
            7   C8x C     7.0673  -17.7800
            8   C8x C     8.2797  -17.0800
            9   C8y C     8.2797  -15.6800
            10  C8x C     7.0673  -14.9800
            11  N1b N     9.4773  -14.9885
            12  C5a C    10.6656  -15.6745
            13  C1c C    11.8564  -14.9869
            14  C8y C    13.0460  -15.6737
            15  O5a O    10.6657  -17.0798
            16  C1b C    11.8564  -13.5802
            17  N1a N    13.0490  -12.8915
            18  C8x C    13.0462  -17.0798
            19  C8x C    14.2586  -17.7797
            20  C8y C    15.4710  -17.0796
            21  C8x C    15.4709  -15.6735
            22  C8x C    14.2584  -14.9736
            23  C1b C    16.6829  -17.7791
            24  O7a O    17.8776  -17.0891
            25  C7a C    19.0655  -17.7747
            26  C8y C    20.2563  -17.0868
            27  O6a O    19.0658  -19.1798
            28  C8y C    21.4461  -17.7736
            29  C8x C    22.6585  -17.0734
            30  C8y C    22.6583  -15.6734
            31  C8x C    21.4685  -14.9867
            32  C8x C    20.2562  -15.6868
            33  C1a C    21.4464  -19.1798
            34  C1a C    23.8839  -14.9654
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 2
            17   13  16 1 #Down
            18   16  17 1
            19   14  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   14  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   28  33 1
            37   30  34 1
///
ENTRY       D11031                      Drug
NAME        Netarsudil mesylate (USAN);
            Rhopressa (TN)
FORMULA     C28H27N3O3. (CH4SO3)2
EXACT_MASS  645.1815
MOL_WEIGHT  645.7436
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EX05
            Chemical structure group: DG02692
            Product (DG02692): D11031<US>
            Product (mixture): D11558<US>
EFFICACY    Antiglaucoma, Rho-associated kinase inhibitor
  DISEASE   Open-angle glaucoma [DS:H00612]
TARGET      ROCK [HSA:6093 9475] [KO:K04514 K17388]
DBLINKS     CAS: 1422144-42-0
            PubChem: 350078350
ATOM        44
            1   C8x C    10.2929  -15.4754
            2   N5x N    10.2929  -16.8759
            3   C8x C    11.5533  -17.5762
            4   C8y C    12.7437  -16.8759
            5   C8y C    12.7437  -15.4754
            6   C8x C    11.5533  -14.7752
            7   C8x C    13.9341  -17.5762
            8   C8x C    15.1946  -16.8759
            9   C8y C    15.1946  -15.4754
            10  C8x C    13.9341  -14.7752
            11  N1b N    16.3850  -14.7752
            12  C5a C    17.5754  -15.4754
            13  C1c C    18.7658  -14.7752
            14  C8y C    19.9562  -15.4754
            15  O5a O    17.5754  -16.8759
            16  C1b C    18.7658  -13.3747
            17  N1a N    19.9562  -12.6745
            18  C8x C    19.9562  -16.8759
            19  C8x C    21.1466  -17.5762
            20  C8y C    22.4071  -16.8759
            21  C8x C    22.4071  -15.4754
            22  C8x C    21.1466  -14.7752
            23  C1b C    23.5975  -17.5762
            24  O7a O    24.7879  -16.8759
            25  C7a C    25.9783  -17.5762
            26  C8y C    27.1687  -16.8759
            27  O6a O    25.9783  -18.9766
            28  C8y C    28.4291  -17.5762
            29  C8x C    29.6195  -16.8759
            30  C8y C    29.6195  -15.4754
            31  C8x C    28.4291  -14.7752
            32  C8x C    27.1687  -15.4754
            33  C1a C    28.4291  -18.9766
            34  C1a C    30.8099  -14.7752
            35  S4a S    36.2600  -16.4500
            36  O1d O    34.8600  -16.4500
            37  C1a C    37.6600  -16.4500
            38  O1d O    36.2600  -15.0500
            39  O1d O    36.2600  -17.8500
            40  S4a S    36.2600  -16.4500
            41  O1d O    34.8600  -16.4500
            42  C1a C    37.6600  -16.4500
            43  O1d O    36.2600  -15.0500
            44  O1d O    36.2600  -17.8500
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 2
            17   13  16 1 #Down
            18   16  17 1
            19   14  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   14  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   26  32 1
            36   28  33 1
            37   30  34 1
            38   35  36 1
            39   35  37 1
            40   35  38 2
            41   35  39 2
            42   40  41 1
            43   40  42 1
            44   40  43 2
            45   40  44 2
BRACKET     1    33.1100  -18.6900   33.1100  -14.2100
            1    39.4100  -14.2100   39.4100  -18.6900
            1  2
  ORIGINAL  1   35  36  37  38  39
  REPEAT    1   40  41  42  43  44
///
ENTRY       D11032                      Drug
NAME        Plitidepsin (INN)
FORMULA     C57H87N7O15
EXACT_MASS  1109.626
MOL_WEIGHT  1110.3386
SOURCE      Aplidium albicans [TAX:201956]
REMARK      ATC code: L01XX57
EFFICACY    Antineoplastic
TARGET      RAC1 [HSA:5879] [KO:K04392]
INTERACTION  
DBLINKS     CAS: 137219-37-5
            PubChem: 350078351
ATOM        79
            1   N1b N    18.9700  -12.8800
            2   C5a C    18.9700  -14.2800
            3   O5a O    17.7800  -14.9800
            4   O1a O    16.5200  -14.2800
            5   C1c C    16.5200  -12.8800
            6   C1c C    17.7800  -12.1800
            7   O6a O    14.1400  -14.2800
            8   C7a C    14.1400  -12.8800
            9   C1b C    15.3300  -12.1800
            10  O5a O    12.8800  -14.9800
            11  C5a C    11.6900  -14.2800
            12  C1c C    11.6900  -12.8800
            13  O7a O    12.8800  -12.1800
            14  N1b N    11.6900  -17.0800
            15  C5a C    10.5000  -16.3800
            16  C1c C    10.5000  -14.9800
            17  C5a C    12.8800  -19.1800
            18  C1c C    11.6900  -18.4800
            19  C1c C    20.1600  -14.9800
            20  C1c C    20.1600  -16.3800
            21  O7a O    18.9700  -17.0800
            22  C7a C    18.9700  -18.4800
            23  C1c C    17.7800  -19.1800
            24  N1c N    16.5200  -18.4800
            25  C1a C    21.3500  -17.0800
            26  O6a O    20.1600  -19.1800
            27  C1b C    17.7800  -20.5800
            28  O5a O     9.3100  -17.0800
            29  C1a C     9.3100  -14.2800
            30  C5a C    15.3300  -19.1800
            31  C1a C    16.5200  -17.0800
            32  N1y N    13.5100  -20.5100
            33  C1y C    14.9100  -20.5100
            34  C1x C    15.3300  -21.8400
            35  C1x C    14.2100  -22.6800
            36  C1x C    13.0900  -21.8400
            37  O5a O    13.5800  -17.9900
            38  C1b C    10.5000  -19.1800
            39  C1c C    10.5000  -20.5800
            40  C1a C     9.3100  -21.2800
            41  C1a C    11.6900  -21.2800
            42  C8y C    18.9700  -21.2800
            43  C8x C    20.1600  -20.5800
            44  C8x C    21.4200  -21.2800
            45  C8y C    21.4200  -22.6800
            46  C8x C    20.2300  -23.3800
            47  C8x C    18.9700  -22.6800
            48  O2a O    22.6100  -23.3800
            49  C1a C    23.8000  -22.6800
            50  C1c C    10.5000  -12.1800
            51  C1a C     9.3100  -12.8800
            52  C1a C    10.5000  -10.7800
            53  O5a O    14.6300  -17.9676
            54  N1b N    21.3753  -14.2849
            55  C5a C    22.5637  -14.9777
            56  C1c C    23.7601  -14.2935
            57  O5a O    22.5580  -16.3799
            58  N1c N    24.9413  -14.9819
            59  C1b C    23.6962  -12.8805
            60  C5a C    26.1413  -14.2955
            61  C1a C    24.9356  -16.3799
            62  C1c C    22.4800  -12.2495
            63  C1a C    21.2930  -13.0080
            64  C1a C    22.4871  -10.8510
            65  C1y C    27.3208  -14.9829
            66  O5a O    26.0773  -12.8805
            67  C1x C    27.2910  -16.3800
            68  C1x C    28.6084  -16.8387
            69  C1x C    29.4517  -15.7276
            70  N1y N    28.6556  -14.5822
            71  C5a C    29.1214  -13.2491
            72  C5a C    30.4989  -12.9877
            73  O5a O    28.1976  -12.1768
            74  C1a C    31.4376  -14.0773
            75  O5a O    30.9532  -11.6887
            76  C1c C    17.7972  -10.7801
            77  C1b C    16.5808  -10.0576
            78  C1a C    15.3574  -10.7439
            79  C1a C    19.0051  -10.1024
BOND        82
            1     1   2 1
            2     2   3 2
            3     5   4 1 #Up
            4     5   6 1
            5     1   6 1
            6     7   8 2
            7     8   9 1
            8     5   9 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12    8  13 1
            13   14  15 1
            14   15  16 1
            15   11  16 1
            16   17  18 1
            17   14  18 1
            18    2  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   20  25 1 #Up
            25   22  26 2
            26   23  27 1 #Down
            27   15  28 2
            28   16  29 1 #Up
            29   24  30 1
            30   24  31 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   32  36 1
            36   32  17 1
            37   30  33 1
            38   17  37 2
            39   18  38 1 #Down
            40   38  39 1
            41   39  40 1
            42   39  41 1
            43   27  42 1
            44   42  43 2
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   42  47 1
            50   45  48 1
            51   48  49 1
            52   12  50 1 #Down
            53   50  51 1
            54   50  52 1
            55   30  53 2
            56   19  54 1 #Up
            57   54  55 1
            58   55  56 1
            59   55  57 2
            60   56  58 1
            61   56  59 1 #Up
            62   58  60 1
            63   58  61 1
            64   59  62 1
            65   62  63 1
            66   62  64 1
            67   65  60 1 #Up
            68   60  66 2
            69   65  67 1
            70   67  68 1
            71   68  69 1
            72   69  70 1
            73   65  70 1
            74   70  71 1
            75   71  72 1
            76   71  73 2
            77   72  74 1
            78   72  75 2
            79    6  76 1
            80   76  77 1
            81   77  78 1
            82   76  79 1 #Down
///
ENTRY       D11033                      Drug
NAME        Lutetium (177Lu) oxodotreotide (INN);
            Lutetium (177Lu) dotatate;
            Lutathera (TN)
FORMULA     C65H86N14O19S2. Lu. H
EXACT_MASS  1608.5151
MOL_WEIGHT  1607.5657
REMARK      Therapeutic category: 4291
            ATC code: V10XX04
            Product: D11033<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Gastroenteropancreatic neuroendocrine tumors (somatostatin receptor-positive) [DS:H00045]
COMMENT     Treatment of somatostatin receptor-positive gastroenteropancreatic neuroendocrine tumors (GEP-NET)
TARGET      SSTR2 [HSA:6752] [KO:K04218]
INTERACTION  
DBLINKS     CAS: 437608-50-9
            PubChem: 350078352
ATOM        101
            1   C1x C    13.5133  -18.7650
            2   N1y N    12.8131  -20.0254
            3   N1y N    15.6140  -20.0254
            4   C1x C    14.9138  -18.7650
            5   C1x C    11.6227  -20.7257
            6   C1x C    11.6227  -22.1261
            7   N1y N    12.8131  -22.8263
            8   N1y N    15.6140  -22.8263
            9   C1x C    16.8744  -22.1261
            10  C1x C    16.8744  -20.7257
            11  C1x C    13.5133  -24.0167
            12  C1x C    14.9138  -24.0167
            13  C1b C    11.8328  -19.0451
            14  C6a C    12.1829  -17.7147
            15  O6a O    13.5133  -17.2945 #-
            16  O6a O    11.2026  -16.7343
            17  C6a C    10.4323  -22.8263
            18  C1b C    11.6227  -23.5266
            19  O6a O     9.2419  -23.5266
            20  O6a O    10.4323  -21.4259 #-
            21  C1b C    16.5943  -23.8067
            22  C6a C    16.2442  -25.1371
            23  O6a O    14.9138  -25.4872 #-
            24  O6a O    17.2245  -26.1875
            25  C1b C    16.8044  -19.3252
            26  C5a C    17.9948  -20.0254
            27  N1b N    19.1852  -19.3252
            28  O5a O    17.9948  -21.4259
            29  C1c C    20.3756  -20.0254
            30  C5a C    21.5660  -19.3252
            31  C1b C    20.3756  -21.4259
            32  C8y C    21.5660  -22.1261
            33  O5a O    22.7564  -20.0254
            34  N1b N    21.5660  -17.9247
            35  C8x C    21.5660  -23.5266
            36  C8x C    22.7564  -24.2268
            37  C8x C    24.0168  -23.5266
            38  C8x C    24.0168  -22.1261
            39  C8x C    22.8264  -21.4259
            40  C1y C    22.7564  -17.2245
            41  C1x C    23.9468  -17.9247
            42  S3x S    25.1372  -17.2245
            43  S3x S    26.3275  -17.9247
            44  C5x C    22.7564  -15.8240
            45  N1x N    23.9468  -15.1238
            46  O5x O    21.5660  -15.1238
            47  C1y C    23.9468  -13.7233
            48  C5x C    25.1372  -13.0231
            49  C1b C    22.7564  -13.0231
            50  C8y C    22.7564  -11.6227
            51  C8x C    23.9468  -10.9224
            52  C8x C    23.9468   -9.5220
            53  C8y C    22.7564   -8.8217
            54  C8x C    21.4960   -9.5220
            55  C8x C    21.4960  -10.9224
            56  O1a O    22.7564   -7.4213
            57  N1x N    26.3976  -13.7233
            58  O5x O    25.1372  -11.6227
            59  C1y C    27.5880  -13.0231
            60  C5x C    28.7784  -13.7233
            61  C1b C    27.5880  -11.6227
            62  C8y C    28.7784  -10.9224
            63  C8x C    30.0389  -11.4826
            64  N4x N    30.9492  -10.5023
            65  C8y C    30.3190   -9.3119
            66  C8y C    28.9184   -9.5920
            67  C8x C    30.7391   -7.9815
            68  C8x C    29.7587   -6.9311
            69  C8x C    28.4282   -7.2112
            70  C8x C    28.0081   -8.5416
            71  N1x N    29.9688  -13.0231
            72  O5x O    28.7784  -15.1238
            73  C1y C    31.4393  -13.7233
            74  C1x C    27.7280  -17.9247
            75  C1y C    28.4282  -19.1151
            76  N1x N    29.8287  -19.1151
            77  C5x C    30.5290  -17.9247
            78  C5a C    27.7280  -20.3055
            79  O5a O    26.3275  -20.3055
            80  N1b N    28.4282  -21.4959
            81  C1y C    31.9295  -17.9247
            82  N1x N    32.6297  -16.7343
            83  O5x O    29.8287  -16.7343
            84  C1c C    32.6297  -19.1151
            85  C1a C    34.0302  -19.1151
            86  O1a O    31.9295  -20.3055
            87  C5x C    32.6297  -15.3339
            88  C1b C    32.0695  -12.6730
            89  O5x O    33.9602  -14.7737
            90  C1b C    33.4700  -12.6730
            91  C1b C    34.1702  -11.4826
            92  C1b C    35.5707  -11.4826
            93  N1a N    36.3409  -10.2922
            94  C1c C    27.7280  -22.6863
            95  C1c C    26.3275  -22.6863
            96  C6a C    28.4282  -23.8767
            97  O6a O    29.8287  -23.8767 #-
            98  O6a O    27.7280  -25.0671
            99  C1a C    25.6273  -21.4959
            100 O1a O    25.6273  -23.8767
            101 Z   Lu   13.8634  -21.6360 #3+
BOND        105
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     2   5 1
            7     8   9 1
            8     9  10 1
            9    10   3 1
            10    7  11 1
            11   11  12 1
            12   12   8 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  18 1
            18   18   7 1
            19   17  19 2
            20   17  20 1
            21    8  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   25  26 1
            26   25   3 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   29  30 1
            31   29  31 1
            32   31  32 1
            33   30  33 2
            34   30  34 1
            35   32  35 2
            36   35  36 1
            37   36  37 2
            38   37  38 1
            39   38  39 2
            40   32  39 1
            41   40  41 1
            42   40  34 1
            43   41  42 1
            44   42  43 1
            45   40  44 1
            46   44  45 1
            47   44  46 2
            48   45  47 1
            49   47  48 1
            50   47  49 1
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 2
            55   53  54 1
            56   54  55 2
            57   50  55 1
            58   53  56 1
            59   48  57 1
            60   48  58 2
            61   57  59 1
            62   59  60 1
            63   59  61 1
            64   61  62 1
            65   62  63 2
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   62  66 1
            70   65  67 2
            71   67  68 1
            72   68  69 2
            73   69  70 1
            74   66  70 2
            75   60  71 1
            76   60  72 2
            77   71  73 1
            78   43  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   75  78 1
            83   78  79 2
            84   78  80 1
            85   77  81 1
            86   81  82 1
            87   77  83 2
            88   81  84 1
            89   84  85 1
            90   84  86 1
            91   82  87 1
            92   87  73 1
            93   73  88 1
            94   87  89 2
            95   88  90 1
            96   90  91 1
            97   91  92 1
            98   92  93 1
            99   80  94 1
            100  94  95 1
            101  94  96 1
            102  96  97 1
            103  96  98 2
            104  95  99 1
            105  95 100 1
///
ENTRY       D11034            Mixture   Drug
NAME        Insulin glargine and lixisenatide;
            Insulin glargine (genetical recombination) and lixisenatide;
            Soliqua (TN)
COMPONENT   Insulin glargine [DR:D03250], Lixisenatide [DR:D09729]
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG03229  Combination of insulin analog and GLP-1 receptor agonist
REMARK      Therapeutic category: 3969
            ATC code: A10AE54
            Product: D11034<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
            GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     PubChem: 350078353
///
ENTRY       D11035            Mixture   Drug
NAME        Fluticasone furoate, umeclidinium bromide and vilanterol;
            Trelegy ellipta (TN)
COMPONENT   Fluticasone furoate [DR:D06315], Umeclidinium bromide [DR:D10181], (Vilanterol trifenatate [DR:D09697] | Vilanterol [DR:D09696])
REMARK      Therapeutic category: 2290
            ATC code: R03AL08
            Product: D11035<JP/US>
EFFICACY    Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
INTERACTION  
DBLINKS     PubChem: 350078354
///
ENTRY       D11036            Mixture   Drug
NAME        Glycopyrrolate and formoterol;
            Bevespi (TN)
COMPONENT   Glycopyrrolate [DR:D00540], (Formoterol fumarate [DR:D01373] | Formoterol fumarate hydrate [DR:D05277] | Formoterol [DR:D07990])
REMARK      Therapeutic category: 2259
            ATC code: R03AL07
            Product: D11036<JP/US>
EFFICACY    Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
INTERACTION  
DBLINKS     PubChem: 350078355
///
ENTRY       D11037                      Drug
NAME        Patiromer sorbitex calcium (JAN/USAN);
            Veltassa (TN)
FORMULA     [((C3H2FO2)2.Ca)x. (C8H14)z. (C10H10)y. (C6H14O6)w]n
REMARK      ATC code: V03AE09
            Chemical structure group: DG02805
            Product (DG02805): D11037<US>
EFFICACY    Antihyperkalemic
COMMENT     cation exchange polymer
            Treatment of hyperkalemia
DBLINKS     CAS: 1415477-49-4
            PubChem: 350078356
///
ENTRY       D11038                      Drug
NAME        Ulixertinib (INN)
FORMULA     C21H22Cl2N4O2
EXACT_MASS  432.112
MOL_WEIGHT  433.331
EFFICACY    Antineoplastic, Mitogen-activated protein kinase inhibitor
TARGET      ERK [HSA:5594 5595] [KO:K04371]
DBLINKS     CAS: 869886-67-9
            PubChem: 354339133
            PDB-CCD: EVK
ATOM        29
            1   C8y C    28.4200  -19.0400
            2   C8x C    28.4200  -20.4400
            3   C8x C    29.6100  -21.1400
            4   C8x C    30.8700  -20.4400
            5   C8y C    30.8700  -19.0400
            6   C8x C    29.6100  -18.3400
            7   X   Cl   32.0600  -18.3400
            8   C1c C    27.2300  -18.3400
            9   N1b N    26.0400  -19.0400
            10  C5a C    24.8500  -18.3400
            11  C8y C    23.6600  -19.0400
            12  O5a O    24.8500  -16.9400
            13  C8x C    22.4700  -18.2700
            14  C8y C    21.4200  -19.1100
            15  C8x C    21.8400  -20.3700
            16  N4x N    23.2400  -20.3700
            17  C8y C    20.2300  -18.4100
            18  C8y C    20.2300  -17.0100
            19  C8x C    19.0400  -16.3100
            20  N5x N    17.7800  -17.0100
            21  C8y C    17.7800  -18.4100
            22  C8x C    19.0400  -19.1100
            23  N1b N    16.5900  -19.1100
            24  C1c C    15.3300  -18.4100
            25  C1a C    14.1400  -19.1800
            26  C1a C    15.3300  -17.0100
            27  X   Cl   21.4200  -16.3100
            28  C1b C    27.2300  -16.9400
            29  O1a O    28.4453  -16.2449
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 1
            18   17  14 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   18  27 1
            30    8  28 1 #Down
            31   28  29 1
///
ENTRY       D11039            Mixture   Drug
NAME        Bictegravir, emtricitabine and tenofovir alafenamide;
            Biktarvy (TN)
COMPONENT   (Bictegravir [DR:D10909] | Bictegravir sodium [DR:D10910]), Emtricitabine [DR:D01199], (Tenofovir alafenamide [DR:D10428] | Tenofovir alafenamide fumarate [DR:D10605])
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR20
            Product: D11039<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     PubChem: 354339134
///
ENTRY       D11040                      Drug
NAME        Apalutamide (JAN/INN);
            Erleada (TN)
FORMULA     C21H15F4N5O2S
EXACT_MASS  477.0883
MOL_WEIGHT  477.4347
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inducer
             DG02886  CYP2C9 inducer
             DG02885  CYP2C19 inducer
             DG02853  CYP3A/CYP3A4 inducer
              DG01635  CYP3A4 inducer
            Transporter inducer
             DG01893  ABCB1 inducer
             DG02910  ABCG2 inducer
             DG02911  SLCO1B1 inducer
REMARK      Therapeutic category: 4291
            ATC code: L02BB05
            Product: D11040<JP/US>
EFFICACY    Antineoplastic, Androgen receptor antagonist
  DISEASE   Prostate cancer [DS:H00024]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
METABOLISM  Enzyme: CYP2C8 [HSA:1558], CYP3A4 [HSA:1576]
INTERACTION CYP induction: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557]; CYP2C9 [HSA:1559]
            Transporter induction: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599]
DBLINKS     CAS: 956104-40-8
            PubChem: 355052574
ATOM        33
            1   C1z C    16.8000  -18.2000
            2   N1y N    17.2200  -16.8700
            3   C2y C    18.6200  -16.8700
            4   N1y N    19.0400  -18.2000
            5   C5x C    17.9200  -19.0400
            6   O5x O    17.9200  -20.4400
            7   S0  S    19.4600  -15.7500
            8   C8y C    16.3800  -15.7500
            9   C8x C    17.0800  -14.5600
            10  C8y C    16.3100  -13.4400
            11  C8y C    14.9100  -13.4400
            12  C8x C    14.2800  -14.5600
            13  C8x C    14.9800  -15.7500
            14  C5a C    14.2100  -12.1800
            15  N1b N    12.8100  -12.1800
            16  C1a C    12.0400  -10.9200
            17  O5a O    14.9100  -10.9900
            18  X   F    17.0100  -12.1800
            19  C1x C    15.4000  -18.2000
            20  C1x C    15.4000  -19.6000
            21  C1x C    16.8000  -19.6000
            22  C8y C    20.2300  -18.9000
            23  C8x C    20.2300  -20.3000
            24  C8x C    21.4200  -18.2000
            25  C8y C    22.6800  -18.9000
            26  C8y C    22.6800  -20.3000
            27  N5x N    21.4200  -21.0000
            28  C3b C    23.8700  -21.0000
            29  N3a N    25.1300  -21.7000
            30  C1d C    23.8700  -18.2000
            31  X   F    25.1300  -17.5000
            32  X   F    24.5700  -19.3900
            33  X   F    23.1700  -17.0100
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     3   7 2
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 2
            19   10  18 1
            20   19  20 1
            21   20  21 1
            22   21   1 1
            23    1  19 1
            24   23  22 2
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   23  27 1
            29   22  24 1
            30   26  28 1
            31   28  29 3
            32   25  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
            36   22   4 1
///
ENTRY       D11041                      Drug
NAME        Tezacaftor (USAN/INN)
FORMULA     C26H27F3N2O6
EXACT_MASS  520.1821
MOL_WEIGHT  520.4976
REMARK      Product (mixture): D11042<US> D11700<US>
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1152311-62-0
            PubChem: 355052575
ATOM        37
            1   C1z C    16.1000  -21.3500
            2   C5a C    17.2900  -20.6500
            3   C8y C    14.8400  -20.6500
            4   N1b N    18.4800  -21.3500
            5   C8y C    19.6700  -20.6500
            6   C8y C    19.6700  -19.2500
            7   C8x C    20.9300  -18.5500
            8   C8y C    22.0500  -19.2500
            9   C8y C    22.0500  -20.6500
            10  C8x C    20.9300  -21.3500
            11  O5a O    17.2900  -19.2500
            12  C8x C    13.6500  -21.3500
            13  C8y C    12.3900  -20.6500
            14  C8y C    12.3900  -19.2500
            15  C8x C    13.5800  -18.5500
            16  C8x C    14.8400  -19.2500
            17  O2x O    11.0600  -21.0700
            18  C1z C    10.2900  -19.9500
            19  O2x O    11.0600  -18.8300
            20  X   F     9.2400  -20.9300
            21  X   F     9.2400  -18.9700
            22  C1x C    15.3300  -22.5400
            23  C1x C    16.8000  -22.5400
            24  X   F    18.4800  -18.5500
            25  N4y N    23.3800  -18.8300
            26  C8y C    24.2200  -19.9500
            27  C8x C    23.3800  -21.0700
            28  C1d C    25.6200  -19.9500
            29  C1b C    26.3200  -21.1400
            30  O1a O    27.7200  -21.1400
            31  C1b C    23.3800  -17.4300
            32  C1c C    24.5700  -16.7300
            33  O1a O    25.7600  -17.4300
            34  C1b C    24.5700  -15.3300
            35  O1a O    25.7600  -14.6300
            36  C1a C    26.3200  -18.7600
            37  C1a C    27.0200  -19.9500
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    2  11 2
            12    3  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    3  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   18  20 1
            23   18  21 1
            24   22  23 1
            25   23   1 1
            26    1  22 1
            27    6  24 1
            28    8  25 1
            29   25  26 1
            30   26  27 2
            31    9  27 1
            32   26  28 1
            33   28  29 1
            34   29  30 1
            35   25  31 1
            36   31  32 1
            37   32  33 1 #Down
            38   32  34 1
            39   34  35 1
            40   28  36 1
            41   28  37 1
///
ENTRY       D11042            Mixture   Drug
NAME        Tezacaftor and ivacaftor;
            Symdeko (TN)
COMPONENT   Tezacaftor [DR:D11041], Ivacaftor [DR:D09916]
REMARK      ATC code: R07AX31
            Product: D11042<US>
EFFICACY    Cystic fibrosis treatment
  DISEASE   Cystic fibrosis (CFTR F508del homozygous mutation) [DS:H00218]
            Cystic fibrosis (at least one mutation in CFTR) [DS:H00218]
TARGET      CFTR* [HSA_VAR:1080v1] [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1969264-35-4
            PubChem: 355052576
///
ENTRY       D11043                      Drug
NAME        Ertugliflozin pidolate;
            Steglatro (TN)
FORMULA     C22H25ClO7. C5H7NO3
EXACT_MASS  565.1715
MOL_WEIGHT  565.9967
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01794  SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: A10BK04
            Chemical structure group: DG02836
            Product (DG02836): D11043<US>
            Product (mixture): D11066<US> D11067<US>
EFFICACY    Antidiabetic, SGLT-2 inhibitor
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      SLC5A2 (SGLT2) [HSA:6524] [KO:K14382]
METABOLISM  Enzyme: UGT1A9 [HSA:54600], UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     CAS: 1210344-83-4
            PubChem: 355052577
ATOM        39
            1   C8y C    15.7761  -17.5990
            2   C8x C    15.7761  -18.9312
            3   C8x C    16.8979  -19.5622
            4   C8y C    18.0899  -18.9312
            5   C8y C    18.0899  -17.5990
            6   C8x C    16.8979  -16.8978
            7   C1b C    19.2818  -16.8978
            8   C8y C    20.4738  -17.5990
            9   C8x C    20.4738  -18.9312
            10  C8x C    21.5957  -19.5622
            11  C8y C    22.7175  -18.9312
            12  C8x C    22.7175  -17.5990
            13  C8x C    21.5957  -16.8978
            14  X   Cl   19.2818  -19.5622
            15  O2a O    23.9095  -19.5622
            16  C1b C    25.0313  -18.9312
            17  C1a C    26.1532  -19.5622
            18  C1z C    14.5841  -16.8978
            19  O2x O    14.5841  -15.5656
            20  C1z C    13.3922  -14.8645
            21  C1y C    12.2703  -15.5656
            22  C1y C    12.2703  -16.8978
            23  C1y C    13.3922  -17.5990
            24  O1a O    13.3922  -18.9312
            25  O1a O    11.0783  -14.8645
            26  O1a O    11.0783  -17.5990
            27  C1b C    13.3922  -13.5323
            28  O1a O    14.5841  -12.8311
            29  C1x C    14.8646  -14.0231
            30  O2x O    16.2669  -15.9162
            31  C5x C    29.7178  -15.4386
            32  C1x C    30.1370  -16.7660
            33  C1x C    31.5343  -16.7659
            34  C1y C    32.0234  -15.5084
            35  N1x N    30.9055  -14.6700
            36  C6a C    33.2111  -14.7399
            37  O6a O    34.3988  -15.4386
            38  O6a O    33.2111  -13.3426
            39  O5x O    28.3903  -15.0194
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    4  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   18   1 1 #Up
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   23  24 1 #Down
            27   21  25 1 #Down
            28   22  26 1 #Up
            29   20  27 1 #Up
            30   27  28 1
            31   20  29 1 #Down
            32   18  30 1 #Down
            33   29  30 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   31  35 1
            39   34  36 1 #Down
            40   36  37 1
            41   36  38 2
            42   31  39 2
///
ENTRY       D11044                      Drug
NAME        Enasidenib mesylate (USAN);
            Idhifa (TN)
FORMULA     C19H17F6N7O. CH4SO3
EXACT_MASS  569.128
MOL_WEIGHT  569.4807
REMARK      ATC code: L01XX59
            Chemical structure group: DG02837
            Product (DG02837): D11044<US>
EFFICACY    Antineoplastic, Isocitrate dehydrogenase 2 inhibitor
  DISEASE   Acute myeloid leukemia (IDH2 mutation positive) [DS:H00003]
TARGET      IDH2* [HSA_VAR:3418v1] [HSA:3418] [KO:K00031]
INTERACTION  
DBLINKS     CAS: 1650550-25-6
            PubChem: 355052578
ATOM        38
            1   N5x N    17.3187  -17.5290
            2   C8y C    17.3187  -18.9314
            3   N5x N    18.5107  -19.6325
            4   C8y C    19.7027  -18.9314
            5   N5x N    19.7027  -17.5290
            6   C8y C    18.5107  -16.8279
            7   C8y C    18.5107  -15.4256
            8   C8x C    19.7027  -14.7244
            9   C8x C    19.7027  -13.3221
            10  C8x C    18.5107  -12.6209
            11  C8y C    17.3187  -13.3221
            12  N5x N    17.3187  -14.7244
            13  C1d C    16.0566  -12.6209
            14  X   F    14.8646  -11.9198
            15  X   F    15.3554  -13.8129
            16  X   F    16.7578  -11.3588
            17  N1b N    20.9647  -19.6325
            18  C8y C    22.1567  -18.9314
            19  C8x C    23.3487  -19.6325
            20  C8x C    24.6108  -18.9314
            21  N5x N    24.6108  -17.5290
            22  C8y C    23.4188  -16.8279
            23  C8x C    22.1567  -17.5290
            24  C1d C    23.4188  -15.4256
            25  X   F    23.4188  -14.0232
            26  X   F    22.0165  -15.4256
            27  X   F    24.8211  -15.4256
            28  N1b N    16.0566  -19.6325
            29  C1b C    14.8646  -18.9314
            30  C1d C    13.6727  -19.6325
            31  C1a C    12.4807  -18.9314
            32  O1a O    13.6727  -21.0349
            33  C1a C    12.4807  -20.3337
            34  S4a S    28.3500  -18.4100
            35  O1d O    26.9500  -18.4100
            36  C1a C    29.7500  -18.4100
            37  O1d O    28.3500  -19.8100
            38  O1d O    28.3500  -17.0100
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1
            18    4  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   22  24 1
            27   24  25 1
            28   24  26 1
            29   24  27 1
            30    2  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 1
            35   30  33 1
            36   34  35 1
            37   34  36 1
            38   34  37 2
            39   34  38 2
///
ENTRY       D11045                      Drug
NAME        Darolutamide (JAN/USAN/INN);
            Nebeqa (TN)
FORMULA     C19H19ClN6O2
EXACT_MASS  398.1258
MOL_WEIGHT  398.8462
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
REMARK      Therapeutic category: 4291
            ATC code: L02BB06
            Product: D11045<JP/US>
EFFICACY    Antineoplastic, Androgen receptor antagonist
  DISEASE   Prostate cancer [DS:H00024]
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
INTERACTION  
DBLINKS     CAS: 1297538-32-9
            PubChem: 363669758
ATOM        28
            1   C8x C    21.1400  -14.7000
            2   C8y C    21.1400  -13.3000
            3   C8y C    19.9500  -12.6000
            4   C8x C    18.6900  -13.3000
            5   C8y C    18.6900  -14.7000
            6   C8x C    19.9500  -15.4000
            7   X   Cl   19.9500  -11.2000
            8   C3b C    22.3300  -12.6000
            9   N3a N    23.5900  -11.9000
            10  C8y C    17.5000  -15.4000
            11  N4y N    15.2600  -15.4000
            12  C8x C    15.6800  -16.7300
            13  C8x C    17.0800  -16.7300
            14  N5x N    16.3800  -14.5600
            15  C1b C    14.0700  -14.7000
            16  C1c C    12.8800  -15.4000
            17  N1b N    11.6900  -14.7000
            18  C5a C    10.5000  -15.4000
            19  C8y C     9.3100  -14.7000
            20  C8x C     8.8900  -13.3700
            21  C8y C     7.4900  -13.3700
            22  N4x N     7.0700  -14.7000
            23  N5x N     8.1900  -15.5400
            24  C1c C     6.3000  -12.6700
            25  C1a C     5.1100  -13.3700
            26  O1a O     6.3000  -11.2700
            27  O5a O    10.5000  -16.8000
            28  C1a C    12.8800  -16.8000
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     2   8 1
            9     8   9 3
            10    5  10 1
            11   11  12 1
            12   12  13 2
            13   13  10 1
            14   11  14 1
            15   14  10 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  19 2
            26   21  24 1
            27   24  25 1
            28   24  26 1
            29   18  27 2
            30   16  28 1 #Down
///
ENTRY       D11046                      Drug
NAME        Delgocitinib (JAN/USAN);
            Corectim (TN)
FORMULA     C16H18N6O
EXACT_MASS  310.1542
MOL_WEIGHT  310.3537
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Therapeutic category: 2699
            Product: D11046<JP>
EFFICACY    Anti-inflammatory, Antipsoriatic, Janus kinase (JAK) inhibitor
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            TYK2 [HSA:7297] [KO:K11219]
INTERACTION  
DBLINKS     CAS: 1263774-59-9
            PubChem: 363669759
            ChEBI: 167600
            PDB-CCD: FHX
ATOM        23
            1   C8y C    17.0067  -13.3562
            2   C8y C    17.0067  -11.9505
            3   N5x N    18.2015  -11.2476
            4   C8x C    19.4667  -11.9505
            5   N5x N    19.4667  -13.3562
            6   C8y C    18.2015  -14.0591
            7   C8x C    15.6712  -13.7779
            8   C8x C    14.8278  -12.6533
            9   N4x N    15.6712  -11.5287
            10  N1y N    18.2015  -15.4648
            11  C1x C    19.3262  -16.3082
            12  C1x C    18.9044  -17.5734
            13  C1z C    17.4987  -17.5734
            14  C1x C    17.0769  -16.3082
            15  C1y C    16.0930  -17.7842
            16  C1x C    16.3741  -19.1900
            17  N1y N    17.7798  -18.9791
            18  C1a C    14.9425  -16.9764
            19  C5a C    18.9332  -19.7847
            20  C1b C    20.1445  -19.0902
            21  O5a O    18.9282  -21.1579
            22  C3b C    21.2664  -19.7833
            23  N3a N    22.4807  -20.4844
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14   13  12 1 #Up
            15   13  14 1 #Down
            16   10  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 1
            20   17  13 1
            21   15  18 1
            22   17  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 1
            26   22  23 3
///
ENTRY       D11047                      Drug
NAME        Domagrozumab (USAN/INN);
            Domagrozumab (genetical recombination) (JAN)
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVST ISSGGSYTSY
            PDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKQD YAMNYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PEAAGAPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVS TAVAWYQQKP GKAPKLLIYS ASYRYTGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ HYSTPWTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Myostatin inhibitor
COMMENT     Monoclonal antibody
            Treatment of Duchenne muscular dystrophy
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 1629605-31-7
            PubChem: 363669760
///
ENTRY       D11048                      Drug
NAME        Upadacitinib hydrate (JAN);
            Upadacitinib hemihydrate;
            Rinvoq (TN)
FORMULA     (C17H19F3N6O)2. H2O
EXACT_MASS  778.3251
MOL_WEIGHT  778.7504
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AA44
            Chemical structure group: DG02829
            Product (DG02829): D10994<US> D11048<JP>
EFFICACY    Antirheumatic, Janus kinase (JAK) inhibitor
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Psoriatic arthritis [DS:H01507]
            Atopic dermatitis [DS:H01358]
TARGET      JAK1 [HSA:3716] [KO:K11217]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 363669761
ATOM        55
            1   C8y C    17.0421  -19.4967
            2   C8x C    17.0421  -20.8292
            3   N5x N    18.2344  -21.5306
            4   C8y C    19.4266  -20.8292
            5   C8y C    19.4266  -19.4967
            6   N4y N    18.2344  -18.7954
            7   N4x N    20.7591  -21.3202
            8   C8x C    21.6007  -20.1279
            9   C8x C    20.7591  -19.0058
            10  C8y C    17.9538  -17.3928
            11  C8x C    16.5512  -17.2525
            12  N5x N    15.9901  -18.5149
            13  C1y C    18.8655  -16.3408
            14  C1y C    20.3383  -16.3408
            15  C1x C    20.6890  -14.9381
            16  N1y N    19.5669  -14.1667
            17  C1x C    18.4448  -15.0083
            18  C1b C    21.1799  -17.4629
            19  C1a C    22.5825  -17.2525
            20  C5a C    19.5669  -12.7640
            21  O5a O    20.7591  -12.0627
            22  N1b N    18.3045  -12.0627
            23  C1b C    17.1122  -12.7640
            24  C1d C    15.9200  -12.0627
            25  X   F    14.7277  -11.3614
            26  X   F    16.6213  -10.8705
            27  X   F    15.2187  -13.2550
            28  O0  O    27.9300  -20.3700
            29  C8y C    17.0421  -19.4967
            30  C8x C    17.0421  -20.8292
            31  N5x N    18.2344  -21.5306
            32  C8y C    19.4266  -20.8292
            33  C8y C    19.4266  -19.4967
            34  N4y N    18.2344  -18.7954
            35  C8y C    17.9538  -17.3928
            36  C8x C    16.5512  -17.2525
            37  N5x N    15.9901  -18.5149
            38  C1y C    18.8655  -16.3408
            39  C1y C    20.3383  -16.3408
            40  C1x C    20.6890  -14.9381
            41  N1y N    19.5669  -14.1667
            42  C1x C    18.4448  -15.0083
            43  C5a C    19.5669  -12.7640
            44  O5a O    20.7591  -12.0627
            45  N1b N    18.3045  -12.0627
            46  C1b C    17.1122  -12.7640
            47  C1d C    15.9200  -12.0627
            48  X   F    14.7277  -11.3614
            49  X   F    16.6213  -10.8705
            50  X   F    15.2187  -13.2550
            51  C1b C    21.1799  -17.4629
            52  C1a C    22.5825  -17.2525
            53  C8x C    20.7591  -19.0058
            54  C8x C    21.6007  -20.1279
            55  N4x N    20.7591  -21.3202
BOND        60
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14    1  12 2
            15   13  10 1 #Up
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 1
            21   14  18 1 #Up
            22   18  19 1
            23   16  20 1
            24   20  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   33  34 1
            36   29  34 1
            37   32  55 1
            38   55  54 1
            39   54  53 2
            40   33  53 1
            41   34  35 1
            42   35  36 2
            43   36  37 1
            44   29  37 2
            45   38  35 1 #Up
            46   38  39 1
            47   39  40 1
            48   40  41 1
            49   41  42 1
            50   38  42 1
            51   39  51 1 #Up
            52   51  52 1
            53   41  43 1
            54   43  44 2
            55   43  45 1
            56   45  46 1
            57   46  47 1
            58   47  48 1
            59   47  49 1
            60   47  50 1
BRACKET     1    13.8600  -22.7500   13.8600  -10.1500
            1    24.4300  -10.1500   24.4300  -22.7500
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10  11  12  13  14  15  16  17  20  21
            1   22  23  24  25  26  27  18  19   9   8   7
  REPEAT    1   29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44
            1   45  46  47  48  49  50  51  52  53  54  55
///
ENTRY       D11049                      Drug
NAME        Epacadostat (JAN/USAN/INN)
FORMULA     C11H13BrFN7O4S
EXACT_MASS  436.9917
MOL_WEIGHT  438.2328
REMARK      ATC code: L01XX58
EFFICACY    Antineoplastic, Indoleamine 2,3-dioxygenase inhibitor
COMMENT     Treatment of cancer
TARGET      IDO1 [HSA:3620] [KO:K00463]
INTERACTION  
DBLINKS     CAS: 1204669-58-8
            PubChem: 363669762
            PDB-CCD: BBJ
ATOM        25
            1   C8y C    24.9200  -15.1200
            2   C8x C    24.9200  -16.5200
            3   C8x C    26.1100  -17.2200
            4   C8y C    27.3700  -16.5200
            5   C8y C    27.3700  -15.1200
            6   C8x C    26.1100  -14.4200
            7   X   Br   28.5600  -14.4200
            8   X   F    28.5600  -17.2200
            9   N1b N    23.7300  -14.4200
            10  C2c C    22.5400  -15.1200
            11  C8y C    21.3500  -14.4200
            12  N2b N    22.5400  -16.5200
            13  O1b O    23.7300  -17.2200
            14  N5x N    21.7700  -13.0900
            15  O2x O    20.5800  -12.2500
            16  N5x N    19.4600  -13.0900
            17  C8y C    19.9500  -14.4200
            18  C1b C    17.5700  -14.4200
            19  N1b N    18.7600  -15.1200
            20  C1b C    16.3519  -15.1101
            21  N1b N    15.1705  -14.4150
            22  S4a S    13.9651  -15.0980
            23  N1a N    12.7939  -14.4091
            24  O3c O    12.9752  -16.0879
            25  O3c O    14.9551  -16.0879
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   12  13 1
            14   11  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   18  19 1
            20   19  17 1
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   22  25 2
///
ENTRY       D11050                      Drug
NAME        Isatuximab (USAN/INN);
            Isatuximab (genetical recombination) (JAN);
            Isatuximab-irfc;
            Sarclisa (TN)
SEQUENCE    (A chain)
            QVQLVQSGAE VAKPGTSVKL SCKASGYTFT DYWMQWVKQR PGQGLEWIGT IYPGDGDTGY
            AQKFQGKATL TADKSSKTVY MHLSSLASED SAVYYCARGD YYGSNSLDYW GQGTSVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (B chain)
            QVQLVQSGAE VAKPGTSVKL SCKASGYTFT DYWMQWVKQR PGQGLEWIGT IYPGDGDTGY
            AQKFQGKATL TADKSSKTVY MHLSSLASED SAVYYCARGD YYGSNSLDYW GQGTSVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (C chain)
            DIVMTQSHLS MSTSLGDPVS ITCKASQDVS TVVAWYQQKP GQSPRRLIYS ASYRYIGVPD
            RFTGSGAGTD FTFTISSVQA EDLAVYYCQQ HYSPPYTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (D chain)
            DIVMTQSHLS MSTSLGDPVS ITCKASQDVS TVVAWYQQKP GQSPRRLIYS ASYRYIGVPD
            RFTGSGAGTD FTFTISSVQA EDLAVYYCQQ HYSPPYTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A147-A203, A223-C214, A229-B229, A232-B232, A264-A324, A370-A428, B22-B96, B147-B203, B223-D214, B264-B324, B370-B428, C23-C88, C134-C194, D23-D88, D134-D194)
  TYPE      Peptide
REMARK      Therapeutic category: 4291
            ATC code: L01FC02
            Product: D11050<JP/US>
EFFICACY    Antineoplastic, Anti-CD38 antibody
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Monoclonal antibody
TARGET      CD38 [HSA:952] [KO:K01242]
INTERACTION  
DBLINKS     CAS: 1461640-62-9
            PubChem: 363669763
///
ENTRY       D11051                      Drug
NAME        Vericiguat (JAN/USAN/INN);
            Verquvo (TN)
FORMULA     C19H16F2N8O2
EXACT_MASS  426.1364
MOL_WEIGHT  426.3795
CLASS       Cardiovascular agent
             DG03006  Guanylate cyclase activator
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03188  UGT1A9 substrate
REMARK      Therapeutic category: 2190
            ATC code: C01DX22
            Product: D11051<JP/US>
EFFICACY    Vasodilator, Guanylate cyclase activator
TARGET      GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
METABOLISM  Enzyme: UGT1A9 [HSA:54600]; UGT1A1 [HSA:54658]
INTERACTION  
DBLINKS     CAS: 1350653-20-1
            PubChem: 363669764
            ChEBI: 142432
ATOM        31
            1   N5x N    19.1549  -13.7534
            2   C8y C    19.1549  -15.1568
            3   N5x N    20.3477  -15.8584
            4   C8y C    21.6106  -15.1568
            5   C8y C    21.6106  -13.7534
            6   C8y C    20.3477  -13.0519
            7   N1a N    20.3477  -11.6485
            8   N1b N    22.8034  -13.0519
            9   N1a N    22.8034  -15.8584
            10  C7a C    23.9962  -13.7534
            11  O7a O    25.1890  -13.0519
            12  O6a O    23.9962  -15.1568
            13  C1a C    26.3818  -13.7534
            14  C8y C    17.9621  -15.8584
            15  N4y N    15.7169  -15.9285
            16  C8y C    16.1378  -17.1915
            17  C8y C    17.5411  -17.1915
            18  N5x N    16.8395  -15.0165
            19  N5x N    15.5064  -18.4545
            20  C8x C    16.2080  -19.6473
            21  C8y C    17.6112  -19.6473
            22  C8x C    18.3129  -18.3843
            23  C1b C    14.5241  -15.2269
            24  C8y C    13.3312  -15.9285
            25  C8x C    12.1384  -15.2269
            26  C8x C    10.8755  -15.9285
            27  C8x C    10.8755  -17.3319
            28  C8x C    12.0683  -18.0334
            29  C8y C    13.3312  -17.3319
            30  X   F    14.5241  -18.0334
            31  X   F    18.3013  -20.8204
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    8  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14    2  14 1
            15   15  16 1
            16   16  17 2
            17   17  14 1
            18   14  18 2
            19   15  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   23  15 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   24  29 2
            33   29  30 1
            34   21  31 1
///
ENTRY       D11052                      Drug
NAME        Risankizumab (USAN/INN);
            Risankizumab (genetical recombination) (JAN);
            Risankizumab-rzaa;
            Skyrizi (TN)
FORMULA     C6476H9992N1720O2016S44
EXACT_MASS  145519.994
MOL_WEIGHT  145609.8041
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFT DQTIHWMRQA PGQGLEWIGY IYPRDDSPKY
            NENFKGKVTI TADKSTSTAY MELSSLRSED TAVYYCAIPD RSGYAWFIYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPEAAGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (B chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFT DQTIHWMRQA PGQGLEWIGY IYPRDDSPKY
            NENFKGKVTI TADKSTSTAY MELSSLRSED TAVYYCAIPD RSGYAWFIYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPEAAGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKASRDVA IAVAWYQQKP GKVPKLLIYW ASTRHTGVPS
            RFSGSGSRTD FTLTISSLQP EDVADYFCHQ YSSYPFTFGS GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCKASRDVA IAVAWYQQKP GKVPKLLIYW ASTRHTGVPS
            RFSGSGSRTD FTLTISSLQP EDVADYFCHQ YSSYPFTFGS GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A147-A203, A223-C214, A229-B229, A232-B232, A264-A324, A370-A428, B22-B96, B147-B203, B223-D214, B264-B324, B370-B428, C23-C88, C134-C194, D23-D88, D134-D194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC18
            Product: D11052<JP/US>
EFFICACY    Anti-inflammatory disease, Anti-IL-23 alpha antibody
  DISEASE   Plaque psoriasis [DS:H01656]
            Psoriatic arthritis [DS:H01507]
COMMENT     Monoclonal antibody
TARGET      IL23A [HSA:51561] [KO:K05426]
INTERACTION  
DBLINKS     CAS: 1612838-76-2
            PubChem: 363669765
///
ENTRY       D11053                      Drug
NAME        Encorafenib (JAN/USAN/INN);
            Braftovi (TN)
FORMULA     C22H27ClFN7O4S
EXACT_MASS  539.1518
MOL_WEIGHT  540.0107
CLASS       Antineoplastic
             DG03159  BRAF inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EC03
            Product: D11053<JP/US>
EFFICACY    Antineoplastic, BRAF kinase inhibitor
  DISEASE   Melanoma (BRAF mutation positive) [DS:H00038]
            Colorectal cancer (BRAF mutation positive) [DS:H00020]
TARGET      BRAF* [HSA_VAR:673v1] [HSA:673] [KO:K04365]
  NETWORK   N10007  Kinase inhibitor to BRAF mutation
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 363669766
ATOM        36
            1   C8x C    13.0900  -16.2400
            2   C8x C    13.0900  -17.6400
            3   C8y C    14.2800  -18.3400
            4   N5x N    15.5400  -17.6400
            5   C8y C    15.5400  -16.2400
            6   N5x N    14.2800  -15.5400
            7   N1b N    16.7300  -15.5400
            8   C1b C    17.9200  -16.2400
            9   C1c C    19.1100  -15.5400
            10  N1b N    20.3000  -16.2400
            11  C7a C    21.4900  -15.5400
            12  O7a O    22.6800  -16.2400
            13  C1a C    23.8700  -15.5400
            14  O6a O    21.4900  -14.1400
            15  C1a C    19.1100  -14.1400
            16  C8y C    14.2800  -19.7400
            17  C8y C    13.1600  -20.5800
            18  N5x N    13.5800  -21.9100
            19  N4y N    14.9800  -21.9100
            20  C8x C    15.4700  -20.5800
            21  C8x C     9.5200  -18.4800
            22  C8y C     9.5200  -19.8800
            23  C8y C    10.7100  -20.5800
            24  C8y C    11.9700  -19.8800
            25  C8x C    11.9700  -18.4800
            26  C8y C    10.7100  -17.7800
            27  X   F    10.7100  -21.9800
            28  X   Cl   10.7100  -16.3800
            29  N1b N     8.3300  -20.5800
            30  S4a S     7.1400  -19.8800
            31  C1a C     5.9500  -20.5800
            32  O3c O     8.1200  -18.9000
            33  O3c O     6.0900  -18.9000
            34  C1c C    15.7808  -23.0584
            35  C1a C    17.1472  -23.0109
            36  C1a C    15.1922  -24.3141
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   11  14 2
            15    9  15 1 #Down
            16    3  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   16  20 2
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  17 1
            29   23  27 1
            30   26  28 1
            31   22  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 2
            35   30  33 2
            36   19  34 1
            37   34  35 1
            38   34  36 1
///
ENTRY       D11054                      Drug
NAME        Ravulizumab (USAN);
            Ravulizumab (genetical recombination) (JAN);
            Ultomiris (TN)
FORMULA     C6430H9888N1696O2028S48
EXACT_MASS  144846.9337
MOL_WEIGHT  144936.5781
SEQUENCE    (A chain)
            XVQLVQSGAE VKKPGASVKV SCKASGHIFS NYWIQWVRQA PGQGLEWMGE ILPGSGHTEY
            TENFKDRVTM TRDTSTSTVY MELSSLRSED TAVYYCARYF FGSSPNWYFD VWGQGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSNFGT QTYTCNVDHK PSNTKVDKTV ERKCCVECPP CPAPPVAGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVLH EALHSHYTQK SLSLSLG
            (B chain)
            XVQLVQSGAE VKKPGASVKV SCKASGHIFS NYWIQWVRQA PGQGLEWMGE ILPGSGHTEY
            TENFKDRVTM TRDTSTSTVY MELSSLRSED TAVYYCARYF FGSSPNWYFD VWGQGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSNFGT QTYTCNVDHK PSNTKVDKTV ERKCCVECPP CPAPPVAGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVLH EALHSHYTQK SLSLSLG
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCGASENIY GALNWYQQKP GKAPKLLIYG ATNLADGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQN VLNTPLTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCGASENIY GALNWYQQKP GKAPKLLIYG ATNLADGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQN VLNTPLTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A136-C214, A149^A205, A224-B224, A225-B225, A228-B228, A231-B231, A262-A322, A368-A426, B22-B96, B136-D214, B149-B205, B262-B322, B368-B426, C23-C88, C134-C194, D23-D88, D134-D194)
  TYPE      Peptide
REMARK      Therapeutic category: 6399
            ATC code: L04AA43
            Product: D11054<JP/US>
EFFICACY    Immunomodulator, Anti-complement C5 antibody
  DISEASE   Paroxysmal nocturnal hemoglobinuria [DS:H01053]
            Atypical hemolytic uremic syndrome [DS:H01434]
COMMENT     Monoclonal antibody
            Treatment of paroxysmal nocturnal hemoglobinuria (PNH), atypical hemolytic uremic syndrome (aHUS)
TARGET      C5 [HSA:727] [KO:K03994]
INTERACTION  
DBLINKS     CAS: 1803171-55-2
            PubChem: 363669767
///
ENTRY       D11055                      Drug
NAME        Fremanezumab (USAN/INN);
            Fremanezumab (genetical recombination) (JAN);
            Fremanezumab-vfrm;
            Ajovy (TN)
FORMULA     C6470H9952N1716O2016S46
EXACT_MASS  145415.6128
MOL_WEIGHT  145505.5255
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NYWISWVRQA PGKGLEWVAE IRSESDASAT
            HYAEAVKGRF TISRDNAKNS LYLQMNSLRA EDTAVYYCLA YFDYGLAIQN YWGQGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSNFGT QTYTCNVDHK PSNTKVDKTV ERKCCVECPP CPAPPVAGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            FRVVSVLTVV HQDWLNGKEY KCKVSNKGLP SSIEKTISKT KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPMLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCKASKRVT TYVSWYQQKP GQAPRLLIYG ASNRYLGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCSQ SYNYPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H98, H136-L214, H149-H205, H224-H'224, H225-H'225, H228-H'228, H231-H'231, H262-H322, H368-H426, H'22-H'98, H'136-L'214, H'149-H'205, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      Therapeutic category: 1190
            ATC code: N02CD03
            Product: D11055<JP/US>
EFFICACY    Antimigraine, Anti-calcitonin gene related peptide (GCRP) antibody
COMMENT     Monoclonal antibody
TARGET      CALCA (CGRP) [HSA:796] [KO:K12332]
DBLINKS     CAS: 1655501-53-3
            PubChem: 363669768
///
ENTRY       D11056                      Drug
NAME        Mirtazapine hydrate (JAN)
FORMULA     C17H19N3. xH2O
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01460  alpha2-Adrenergic receptor antagonist
            Neuropsychiatric agent
             DG01729  Tetracyclic antidepressant
             DG03077  Noradrenergic and specific serotonergic antidepressant (NaSSA)
            Gastrointestinal agent
             DG01489  5-HT3-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06AX11
            Chemical structure group: DG02838
            Product (DG02838): D00563<JP/US>
EFFICACY    Antidepressant, Serotonin receptor antagonist
TARGET      HTR2 [HSA:3356 3357 3358] [KO:K04157]
            HTR3 [HSA:3359 9177 170572 200909 285242] [KO:K04819]
            ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
METABOLISM  Enzyme: CYP1A2 [HSA:1544], CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 363669769
ATOM        21
            1   C1y C    17.9614  -15.9896
            2   N1y N    19.3701  -15.9896
            3   C8y C    20.2153  -14.9331
            4   C8y C    19.9336  -13.5244
            5   C8y C    17.1162  -14.9331
            6   C1x C    18.6657  -12.9609
            7   C8y C    17.3979  -13.5244
            8   C8x C    15.7779  -15.3557
            9   C8x C    14.7214  -14.3696
            10  C8x C    15.0031  -13.0314
            11  C8x C    16.3414  -12.6087
            12  C8x C    20.9197  -12.6087
            13  C8x C    22.2579  -13.0314
            14  C8x C    22.6101  -14.3696
            15  N5x N    21.5536  -15.2853
            16  C1x C    20.0744  -17.1870
            17  C1x C    19.3701  -18.4549
            18  N1y N    18.0318  -18.4549
            19  C1x C    17.2570  -17.2575
            20  C1a C    17.3275  -19.7227
            21  O0  O    24.8500  -18.7600
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
BRACKET     1    22.7500  -19.5300   22.7500  -17.6400
            1    25.6200  -17.6400   25.6200  -19.5300
            1  x
  ORIGINAL  1   21
  REPEAT    1 
///
ENTRY       D11057                      Drug
NAME        Adegrapepimut-S (USAN);
            Adegramotide (INN)
FORMULA     C87H123N19O24
EXACT_MASS  1817.8988
MOL_WEIGHT  1819.0204
SEQUENCE    Trp Ala Pro Val Leu Asp Phe Ala Pro Pro Gly Ala Ser Ala Tyr Gly
            Ser Leu
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     human Wilms tumor protein (WT33)-(34-51)-peptide
DBLINKS     CAS: 1252802-98-4
            PubChem: 363669770
///
ENTRY       D11058                      Drug
NAME        Adegramotide acetate (JAN)
FORMULA     C87H123N19O24. xC2H4O2
EFFICACY    Antineoplastic
DBLINKS     PubChem: 363669771
///
ENTRY       D11059                      Drug
NAME        Elatipepimut-S (USAN);
            Nelatimotide (INN)
FORMULA     C106H153N27O28S4
EXACT_MASS  2380.0261
MOL_WEIGHT  2381.7731
EFFICACY    Antineoplastic
COMMENT     human Wilms tumor protein (WT33)-(126-133)-peptide
DBLINKS     CAS: 1629213-88-2
            PubChem: 363669772
///
ENTRY       D11060                      Drug
NAME        Nelatimotide trifluoroacetate (JAN)
FORMULA     C106H153N27O28S4. xC2HF3O2
EFFICACY    Antineoplastic
DBLINKS     PubChem: 363669773
///
ENTRY       D11061                      Drug
NAME        Osilodrostat (USAN/INN)
FORMULA     C13H10FN3
EXACT_MASS  227.0859
MOL_WEIGHT  227.237
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      ATC code: H02CA02
            Chemical structure group: DG02839
            Product (DG02839): D11062<JP/US>
EFFICACY    Antihypertensive, Steroid 11-beta-hydroxylase inhibitor
COMMENT     Treatment of Cushing's syndrome
TARGET      CYP11B2 [HSA:1585] [KO:K07433]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 928134-65-0
            PubChem: 363669774
            PDB-CCD: YSY
ATOM        17
            1   C8x C    13.7900  -12.3200
            2   C8y C    13.7900  -13.7200
            3   C8y C    15.0024  -14.4200
            4   C8x C    16.2149  -13.7200
            5   C8x C    16.2149  -12.3200
            6   C8y C    15.0024  -11.6200
            7   C3b C    15.0024  -10.2202
            8   N3a N    15.0024   -8.8202
            9   X   F    12.5776  -14.4200
            10  C1y C    15.0024  -15.8198
            11  C1x C    13.8552  -16.6535
            12  C1x C    14.2936  -18.0023
            13  C8y C    15.7118  -18.0021
            14  N4y N    16.1499  -16.6533
            15  C8x C    16.8593  -18.8356
            16  N5x N    18.0065  -18.0018
            17  C8x C    17.5681  -16.6531
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 3
            9     2   9 1
            10   10   3 1 #Down
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   14  17 1
///
ENTRY       D11062                      Drug
NAME        Osilodrostat phosphate (JAN/USAN);
            Isturisa (TN)
FORMULA     C13H10FN3. H3PO4
EXACT_MASS  325.0628
MOL_WEIGHT  325.2322
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Therapeutic category: 2499
            ATC code: H02CA02
            Chemical structure group: DG02839
            Product (DG02839): D11062<JP/US>
EFFICACY    Antihypertensive, Steroid 11-beta-hydroxylase inhibitor
  DISEASE   Cushing's disease [DS:H01431]
COMMENT     Treatment of Cushing's syndrome
TARGET      CYP11B2 [HSA:1585] [KO:K07433]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2B6 [HSA:1555], CYP2D6 [HSA:1565], UGT [KO:K00699]
INTERACTION  
DBLINKS     CAS: 1315449-72-9
            PubChem: 405226449
ATOM        22
            1   C8x C    17.1471  -14.6975
            2   C8y C    17.1471  -16.0973
            3   C8y C    18.3369  -16.7972
            4   C8x C    19.5267  -16.0973
            5   C8x C    19.5267  -14.6975
            6   C8y C    18.3369  -13.9976
            7   C3b C    18.3369  -12.5979
            8   N3a N    18.3369  -11.1981
            9   X   F    15.9573  -16.7972
            10  C1y C    18.3369  -18.1969
            11  C1x C    17.2171  -18.9668
            12  C1x C    17.6370  -20.3666
            13  C8y C    19.0368  -20.3666
            14  N4y N    19.4567  -18.9668
            15  C8x C    20.1566  -21.1364
            16  N5x N    21.3464  -20.3666
            17  C8x C    20.8565  -18.9668
            18  P1b P    24.0800  -16.8000
            19  O1c O    22.6800  -16.8000
            20  O1c O    25.4800  -16.8000
            21  O1c O    24.0800  -18.2000
            22  O1c O    24.0800  -15.4000
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 3
            9     2   9 1
            10   10   3 1 #Down
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   14  17 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   18  22 2
///
ENTRY       D11063                      Drug
NAME        Evocalcet (JAN/INN);
            Orkedia (TN)
FORMULA     C24H26N2O2
EXACT_MASS  374.1994
MOL_WEIGHT  374.4754
REMARK      Therapeutic category: 3999
            Product: D11063<JP>
EFFICACY    Antihyperparathyroidism, Calcium-sensing receptor agonist
TARGET      CASR [HSA:846] [KO:K04612]
INTERACTION  
DBLINKS     CAS: 870964-67-3
            PubChem: 363669775
            PDB-CCD: H43
ATOM        28
            1   C8x C    11.9700  -14.4200
            2   C8y C    11.9700  -15.8200
            3   C8y C    13.2300  -16.5200
            4   C8y C    14.4200  -15.8200
            5   C8x C    14.4200  -14.4200
            6   C8x C    13.2300  -13.7200
            7   C8x C    10.7800  -16.5200
            8   C8x C    10.7800  -17.9200
            9   C8x C    11.9700  -18.6200
            10  C8x C    13.2300  -17.9200
            11  C1c C    15.6800  -16.5200
            12  N1b N    16.8700  -15.8200
            13  C1y C    18.0600  -16.5200
            14  C1a C    15.6800  -17.9200
            15  C1x C    19.1800  -15.6800
            16  N1y N    20.3000  -16.5200
            17  C1x C    19.8800  -17.8500
            18  C1x C    18.4800  -17.8500
            19  C8y C    21.4900  -15.8200
            20  C8x C    21.4900  -14.4200
            21  C8x C    22.7500  -13.7200
            22  C8y C    23.9400  -14.4200
            23  C8x C    23.9400  -15.8200
            24  C8x C    22.7500  -16.5200
            25  C1b C    25.1300  -13.7200
            26  C6a C    26.3200  -14.4200
            27  O6a O    27.5100  -13.7200
            28  O6a O    26.3200  -15.8200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    4  11 1
            13   11  12 1
            14   13  12 1 #Down
            15   11  14 1 #Down
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
///
ENTRY       D11064            Mixture   Drug
NAME        Sitagliptin and ipragliflozin;
            Sujanu (TN)
COMPONENT   (Sitagliptin phosphate [DR:D06645] | Sitagliptin [DR:D08516] | Sitagliptin phosphate [DR:D12294]), (Ipragliflozin [DR:D10196] | Ipragliflozin L-proline [DR:D10200])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03035  Combination of DPP-4 inhibitor and SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03190  UGT2B7 substrate
REMARK      Therapeutic category: 3969
            Product: D11064<JP>
EFFICACY    Antidiabetic
COMMENT     Ipragliflozin is primarily metabolized by UGT2B7.
METABOLISM  Enzyme: UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     PubChem: 375581011
///
ENTRY       D11065                      Drug
NAME        Fosnetupitant (USAN/INN)
FORMULA     C31H35F6N4O5P
EXACT_MASS  688.2249
MOL_WEIGHT  688.5976
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      Chemical structure group: DG02843
            Product (DG02843): D11370<JP>
            Product (mixture): D10572<US>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
INTERACTION  
DBLINKS     CAS: 1703748-89-3
            PubChem: 375581012
ATOM        47
            1   C8y C    15.1221  -17.9926
            2   C8x C    15.1221  -16.5924
            3   C8y C    16.3123  -15.8923
            4   C8y C    17.5025  -16.5924
            5   C8x C    17.5025  -17.9926
            6   N5x N    16.3123  -18.6927
            7   C8y C    16.3123  -14.1419
            8   C8y C    15.1221  -13.4418
            9   C8x C    15.1221  -12.0416
            10  C8x C    16.3123  -11.3415
            11  C8x C    17.5025  -12.0416
            12  C8x C    17.5025  -13.4418
            13  N1y N    13.9320  -18.6927
            14  C1x C    13.9320  -20.0928
            15  C1x C    12.7418  -20.7929
            16  N2y N    11.5516  -20.0928 #+
            17  C1x C    11.5516  -18.6927
            18  C1x C    12.7418  -17.9926
            19  C1a C    13.9320  -14.1419
            20  N1c N    18.7627  -15.8923
            21  C5a C    19.9528  -16.5924
            22  C1a C    18.7627  -14.5621
            23  C1d C    21.0730  -15.8923
            24  O5a O    19.9528  -17.9926
            25  C8y C    22.2632  -16.5924
            26  C8x C    23.4533  -15.8923
            27  C8y C    24.6435  -16.5924
            28  C8x C    24.6435  -17.9926
            29  C8y C    23.4533  -18.6927
            30  C8x C    22.2632  -17.9926
            31  C1a C    19.8828  -15.2622
            32  C1a C    22.2632  -15.1922
            33  C1d C    23.4533  -20.0928
            34  C1d C    25.8337  -15.8923
            35  X   F    27.0238  -15.1922
            36  X   F    25.1336  -14.7021
            37  X   F    26.5338  -17.0824
            38  X   F    23.4533  -21.4230
            39  X   F    22.1231  -20.0928
            40  X   F    24.8535  -20.0928
            41  C1b C    10.2915  -20.7929
            42  C1a C    11.5344  -21.4899
            43  O2b O     9.0884  -20.0716
            44  P1b P     7.8658  -20.7509
            45  O1c O     6.6534  -21.4509
            46  O1c O     7.1658  -19.5384
            47  O1c O     8.5658  -21.9633 #-
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1
            44   16  41 1
            45   16  42 1
            46   41  43 1
            47   43  44 1
            48   44  45 2
            49   44  46 1
            50   44  47 1
///
ENTRY       D11066            Mixture   Drug
NAME        Ertugliflozin and sitagliptin;
            Steglujan (TN)
COMPONENT   (Ertugliflozin pidolate [DR:D11043] | Ertugliflozin [DR:D10313]), (Sitagliptin phosphate [DR:D06645] | Sitagliptin [DR:D08516] | Sitagliptin phosphate [DR:D12294])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03035  Combination of DPP-4 inhibitor and SGLT2 inhibitor
            Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03188  UGT1A9 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: A10BD24
            Product: D11066<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Ertugliflozin is primarily metabolized by UGT1A9 and UGT2B7.
METABOLISM  Enzyme: UGT1A9 [HSA:54600], UGT2B7 [HSA:7364]
INTERACTION  
DBLINKS     PubChem: 375581013
///
ENTRY       D11067            Mixture   Drug
NAME        Ertugliflozin and metformin;
            Segluromet (TN)
COMPONENT   (Ertugliflozin pidolate [DR:D11043] | Ertugliflozin [DR:D10313]), (Metformin hydrochloride [DR:D00944] | Metformin [DR:D04966])
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03034  Combination of metformin and SGLT2 inhibitor
REMARK      ATC code: A10BD23
            Product: D11067<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 375581014
///
ENTRY       D11068            Mixture   Drug
NAME        Letrozole and ribociclib;
            Kisqali femara (TN)
COMPONENT   Letrozole [DR:D00964], (Ribociclib succinate [DR:D10979] | Ribociclib [DR:D10883])
REMARK      Product: D11068<US>
EFFICACY    Antineoplastic
  DISEASE   Breast cancer (HR positive, HER2 negative) [DS:H00031]
DBLINKS     PubChem: 375581015
///
ENTRY       D11069            Mixture   Drug
NAME        Amlodipine and benazepril;
            Amlobenz (TN);
            Lotrel (TN)
COMPONENT   (Amlodipine besylate [DR:D00615] | Amlodipine maleate [DR:D02914] | Amlodipine [DR:D07450]), (Benazepril hydrochloride [DR:D00620] | Benazepril [DR:D07499])
REMARK      Product: D11069<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
DBLINKS     PubChem: 375581016
///
ENTRY       D11070                      Drug
NAME        Tirabrutinib hydrochloride (JAN);
            Velexbru (TN)
FORMULA     C25H22N6O3. HCl
EXACT_MASS  490.152
MOL_WEIGHT  490.9415
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
REMARK      Therapeutic category: 4291
            Product: D11070<JP>
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1439901-97-9
            PubChem: 375581017
ATOM        35
            1   C8x C    12.5177  -16.7143
            2   N5x N    12.5177  -18.1130
            3   C8y C    13.7065  -18.8123
            4   C8y C    14.9653  -18.1130
            5   C8y C    14.9653  -16.7143
            6   N5x N    13.7065  -16.0150
            7   N1a N    13.7065  -20.2110
            8   N4y N    16.2940  -18.5326
            9   C8y C    17.0633  -17.4136
            10  N4y N    16.2940  -16.2947
            11  O5x O    18.4620  -17.4136
            12  C1y C    16.7836  -14.9660
            13  C1x C    18.1123  -14.5464
            14  N1y N    18.1123  -13.1477
            15  C1x C    16.7836  -12.6582
            16  C1x C    15.9444  -13.7771
            17  C5a C    19.3012  -12.4484
            18  C3b C    20.4900  -13.1477
            19  O5a O    19.3012  -11.0497
            20  C3b C    21.6789  -13.8471
            21  C1a C    22.9377  -14.5464
            22  C8y C    17.4829  -19.2319
            23  C8x C    17.4829  -20.6305
            24  C8x C    18.6718  -21.3299
            25  C8y C    19.9305  -20.6305
            26  C8x C    19.9305  -19.2319
            27  C8x C    18.6718  -18.5326
            28  O2a O    21.1194  -21.3299
            29  C8y C    22.3083  -20.6305
            30  C8x C    23.4971  -21.3299
            31  C8x C    24.7559  -20.6305
            32  C8x C    24.7559  -19.2319
            33  C8x C    23.5671  -18.5326
            34  C8x C    22.3083  -19.2319
            35  X   Cl   26.6700  -17.0100
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   12  10 1 #Down
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   17  18 1
            20   17  14 1
            21   17  19 2
            22   18  20 3
            23   20  21 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   25  28 1
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   29  34 1
            37   27  22 1
            38   22   8 1
///
ENTRY       D11071                      Drug
NAME        Dotinurad (JAN/INN);
            Urece (TN)
FORMULA     C14H9Cl2NO4S
EXACT_MASS  356.9629
MOL_WEIGHT  358.1966
REMARK      Therapeutic category: 3949
            Product: D11071<JP>
EFFICACY    Antihyperuricemic
INTERACTION  
DBLINKS     CAS: 1285572-51-1
            PubChem: 375581018
ATOM        22
            1   C1x C    16.5900  -16.5900
            2   N1y N    16.5900  -17.9900
            3   C8y C    15.2600  -18.4100
            4   C8y C    14.4200  -17.2900
            5   S2x S    15.2600  -16.1700
            6   C8x C    13.0200  -17.4300
            7   C8x C    12.4600  -18.7600
            8   C8x C    13.3000  -19.8800
            9   C8x C    14.7000  -19.6700
            10  O3c O    15.9600  -14.9800
            11  O3c O    14.0700  -15.4700
            12  C8x C    18.9000  -16.5900
            13  C8y C    18.9000  -17.9900
            14  C8x C    20.1600  -18.6900
            15  C8y C    21.3500  -17.9900
            16  C8y C    21.3500  -16.5900
            17  C8y C    20.1600  -15.8900
            18  X   Cl   20.1600  -14.4900
            19  O1a O    22.6100  -15.8200
            20  X   Cl   22.6100  -18.6900
            21  C5a C    17.7800  -18.6900
            22  O5a O    17.7800  -20.0900
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    3   9 2
            11    5  10 2
            12    5  11 2
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   16  19 1
            21   15  20 1
            22   13  21 1
            23   21  22 2
            24   21   2 1
///
ENTRY       D11072                      Drug
NAME        Siponimod fumarate (USAN);
            Siponimod fumaric acid (JAN);
            Mayzent (TN)
FORMULA     (C29H35F3N2O3)2. C4H4O4
EXACT_MASS  1148.5309
MOL_WEIGHT  1149.2622
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AA42
            Chemical structure group: DG03018
            Product (DG03018): D11072<JP/US>
EFFICACY    Immunomodulator, Sphingosine 1-phosphate receptor agonist
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Treatment of secondary progressive multiple sclerosis
TARGET      S1PR1 [HSA:1901] [KO:K04288]
            S1PR5 [HSA:53637] [KO:K04295]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1234627-85-0
            PubChem: 375581019
ATOM        82
            1   C8y C    10.9200  -18.6900
            2   C8x C    10.9200  -20.0900
            3   C8x C    12.1324  -20.7900
            4   C8y C    13.3449  -20.0900
            5   C8x C    13.3449  -18.6900
            6   C8y C    12.1324  -17.9900
            7   C1b C    12.1324  -16.5902
            8   C1a C    10.9032  -15.8803
            9   C1b C     9.7076  -17.9900
            10  N1y N     8.5121  -18.6804
            11  C1x C     7.1882  -18.3259
            12  C1y C     6.8337  -19.6498
            13  C1x C     8.1575  -20.0043
            14  C6a C     5.6327  -20.3437
            15  O6a O     4.4076  -19.6364
            16  O6a O     5.6336  -21.7696
            17  C2c C    14.5760  -20.8010
            18  N2b N    15.7812  -20.1053
            19  C1a C    14.5757  -22.1899
            20  O2a O    16.9635  -20.7881
            21  C1b C    18.1575  -20.0988
            22  C8y C    19.3454  -20.7848
            23  C8x C    19.3454  -22.1898
            24  C8x C    20.5578  -22.8898
            25  C8y C    21.7703  -22.1898
            26  C8y C    21.7703  -20.7848
            27  C8x C    20.5579  -20.0848
            28  C1y C    22.9826  -22.8898
            29  C1x C    22.9826  -24.2898
            30  C1x C    24.1950  -24.9898
            31  C1x C    25.4074  -24.2899
            32  C1x C    25.4074  -22.8898
            33  C1x C    24.1950  -22.1898
            34  C1d C    22.9803  -20.0863
            35  X   F    24.1927  -19.3863
            36  X   F    22.2803  -18.8738
            37  X   F    23.6803  -21.2987
            38  C6a C    29.4977  -20.6103
            39  C2b C    30.6847  -21.3086
            40  O6a O    28.2409  -21.3086
            41  O6a O    29.4977  -19.2139
            42  C2b C    31.8718  -20.6103
            43  C6a C    33.1286  -21.3086
            44  O6a O    34.3156  -20.6103
            45  O6a O    33.1286  -22.7051
            46  C8y C    10.9200  -18.6900
            47  C8x C    10.9200  -20.0900
            48  C8x C    12.1324  -20.7900
            49  C8y C    13.3449  -20.0900
            50  C8x C    13.3449  -18.6900
            51  C8y C    12.1324  -17.9900
            52  C1b C    12.1324  -16.5902
            53  C1a C    10.9032  -15.8803
            54  C2c C    14.5760  -20.8010
            55  N2b N    15.7812  -20.1053
            56  O2a O    16.9635  -20.7881
            57  C1b C    18.1575  -20.0988
            58  C8y C    19.3454  -20.7848
            59  C8x C    19.3454  -22.1898
            60  C8x C    20.5578  -22.8898
            61  C8y C    21.7703  -22.1898
            62  C8y C    21.7703  -20.7848
            63  C8x C    20.5579  -20.0848
            64  C1d C    22.9803  -20.0863
            65  X   F    24.1927  -19.3863
            66  X   F    22.2803  -18.8738
            67  X   F    23.6803  -21.2987
            68  C1y C    22.9826  -22.8898
            69  C1x C    22.9826  -24.2898
            70  C1x C    24.1950  -24.9898
            71  C1x C    25.4074  -24.2899
            72  C1x C    25.4074  -22.8898
            73  C1x C    24.1950  -22.1898
            74  C1a C    14.5757  -22.1899
            75  C1b C     9.7076  -17.9900
            76  N1y N     8.5121  -18.6804
            77  C1x C     7.1882  -18.3259
            78  C1y C     6.8337  -19.6498
            79  C1x C     8.1575  -20.0043
            80  C6a C     5.6327  -20.3437
            81  O6a O     4.4076  -19.6364
            82  O6a O     5.6336  -21.7696
BOND        87
            1    38  39 1
            2    38  40 1
            3    38  41 2
            4    39  42 2
            5    42  43 1
            6    43  44 1
            7    43  45 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    6   7 1
            15    7   8 1
            16    1   9 1
            17    9  10 1
            18   10  11 1
            19   11  12 1
            20   12  13 1
            21   10  13 1
            22   12  14 1
            23   14  15 1
            24   14  16 2
            25    4  17 1
            26   17  18 2
            27   17  19 1
            28   18  20 1
            29   20  21 1
            30   21  22 1
            31   22  23 2
            32   23  24 1
            33   24  25 2
            34   25  26 1
            35   26  27 2
            36   22  27 1
            37   25  28 1
            38   28  29 1
            39   29  30 1
            40   30  31 1
            41   31  32 1
            42   32  33 1
            43   28  33 1
            44   26  34 1
            45   34  35 1
            46   34  36 1
            47   34  37 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   49  50 1
            52   50  51 2
            53   46  51 1
            54   51  52 1
            55   52  53 1
            56   46  75 1
            57   75  76 1
            58   76  77 1
            59   77  78 1
            60   78  79 1
            61   76  79 1
            62   78  80 1
            63   80  81 1
            64   80  82 2
            65   49  54 1
            66   54  55 2
            67   54  74 1
            68   55  56 1
            69   56  57 1
            70   57  58 1
            71   58  59 2
            72   59  60 1
            73   60  61 2
            74   61  62 1
            75   62  63 2
            76   58  63 1
            77   61  68 1
            78   68  69 1
            79   69  70 1
            80   70  71 1
            81   71  72 1
            82   72  73 1
            83   68  73 1
            84   62  64 1
            85   64  65 1
            86   64  66 1
            87   64  67 1
BRACKET     1     2.8000  -25.6200    2.8000  -14.7000
            1    25.8300  -14.7000   25.8300  -25.6200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8  17  18  20  21  22  23  24  25
            1   26  27  34  35  36  37  28  29  30  31  32  33  19   9  10  11
            1   12  13  14  15  16
  REPEAT    1   46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61
            1   62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77
            1   78  79  80  81  82
///
ENTRY       D11073                      Drug
NAME        Tepotinib hydrochloride (USAN);
            Tepotinib hydrochloride hydrate (JAN);
            Tepmetko (TN)
FORMULA     C29H28N6O2. HCl. H2O
EXACT_MASS  546.2146
MOL_WEIGHT  547.0478
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX21
            Chemical structure group: DG03087
            Product (DG03087): D11073<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (MET exon 14 skipping) [DS:H00014]
TARGET      MET* [HSA_VAR:4233v4] [HSA:4233] [KO:K05099]
  NETWORK   N10024  Tyrosine kinase inhibitor to MET exon 14 skipping
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     PubChem: 375581020
ATOM        39
            1   N1y N    28.7700  -12.1800
            2   C1x C    28.7700  -13.5800
            3   C1x C    27.5800  -14.2800
            4   C1y C    26.3200  -13.5800
            5   C1x C    26.3200  -12.1800
            6   C1x C    27.5800  -11.4800
            7   C1a C    29.9600  -11.4800
            8   C1b C    25.1300  -14.2800
            9   O2a O    23.9400  -13.5800
            10  C8y C    22.7500  -14.2800
            11  C8x C    22.7500  -15.6800
            12  N5x N    21.4900  -16.3800
            13  C8y C    20.3000  -15.6800
            14  N5x N    20.3000  -14.2800
            15  C8x C    21.4900  -13.5800
            16  C8y C    19.1100  -16.3800
            17  C8x C    19.1100  -17.7800
            18  C8x C    17.8500  -18.4800
            19  C8x C    16.6600  -17.7800
            20  C8y C    16.6600  -16.3800
            21  C8x C    17.8500  -15.6800
            22  C1b C    15.4700  -15.6800
            23  N4y N    14.2800  -16.3800
            24  C8y C    14.2800  -17.7800
            25  C8x C    13.0200  -18.4800
            26  C8x C    11.8300  -17.7800
            27  C8y C    11.8300  -16.3800
            28  N5x N    13.0200  -15.6800
            29  O5x O    15.4700  -18.4800
            30  C8y C    10.6400  -15.6800
            31  C8x C     9.4500  -16.3800
            32  C8y C     8.1900  -15.6800
            33  C8x C     8.1900  -14.2800
            34  C8x C     9.3800  -13.5800
            35  C8x C    10.6400  -14.2800
            36  C3b C     7.0000  -16.3800
            37  N3a N     5.7400  -17.0800
            38  X   Cl   23.7300  -18.9700
            39  O0  O    27.2300  -18.9700
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 2
            33   27  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   32  36 1
            41   36  37 3
///
ENTRY       D11074                      Drug
NAME        Ipatasertib hydrochloride (JAN)
FORMULA     C24H32ClN5O2. HCl
EXACT_MASS  493.2011
MOL_WEIGHT  494.4571
REMARK      Chemical structure group: DG02851
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     PubChem: 375581021
ATOM        33
            1   C8y C    15.8335  -15.9736
            2   C8x C    14.6425  -16.6742
            3   C8x C    14.6425  -18.0754
            4   C8y C    15.9035  -18.7760
            5   C8x C    17.0946  -18.0754
            6   C8x C    17.0946  -16.6742
            7   X   Cl   15.8335  -20.0371
            8   C1c C    15.9035  -14.5724
            9   C1b C    14.3622  -13.7317
            10  N1b N    13.1712  -14.4323
            11  C1c C    11.9802  -13.7317
            12  C1a C    10.7892  -14.4323
            13  C1a C    11.9802  -12.3305
            14  C5a C    17.0946  -13.8718
            15  N1y N    18.2856  -14.5724
            16  O5a O    17.0946  -12.4706
            17  C1x C    18.2856  -15.9736
            18  C1x C    19.4766  -16.6742
            19  N1y N    20.6676  -15.9736
            20  C1x C    20.6676  -14.5724
            21  C1x C    19.4766  -13.8718
            22  C8y C    21.9287  -16.6742
            23  N5x N    21.9287  -18.0053
            24  C8x C    23.1197  -18.7059
            25  N5x N    24.3107  -18.0053
            26  C8y C    24.3107  -16.6742
            27  C8y C    23.1197  -15.9736
            28  C1y C    25.3616  -15.6934
            29  C1x C    24.8011  -14.4323
            30  C1y C    23.3999  -14.5724
            31  O1a O    26.5526  -16.1137
            32  C1a C    22.3490  -13.4515
            33  X   Cl   27.3700  -20.0900
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     9  10 1
            10    8   9 1 #Up
            11   10  11 1
            12   11  12 1
            13   11  13 1
            14    8  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   15  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  30 1
            34   28  31 1 #Up
            35   30  32 1 #Down
///
ENTRY       D11075            Mixture   Drug
NAME        Chlorpheniramine and hydrocodone;
            Tussicaps (TN);
            Tussinonex (TN)
COMPONENT   (Hydrocodone polistirex [DR:D04461] | Hydrocodone bitartrate [DR:D03725] | Hydrocodone [DR:D08045] | Hydrocodone hydrochloride [DR:D08046]), (Chlorpheniramine polistirex [DR:D03475] | Chlorpheniramine maleate [DR:D00665] | Chlorphenamine [DR:D07398])
REMARK      Product: D11075<US>
EFFICACY    Antitussive
DBLINKS     CAS: 131219-97-1
            PubChem: 375581022
///
ENTRY       D11076            Mixture   Drug
NAME        Homatropine meylbromide and hydrocodone;
            Tussigon (TN)
COMPONENT   Homatropine methylbromide [DR:D02070], (Hydrocodone bitartrate [DR:D03725] | Hydrocodone polistirex [DR:D04461] | Hydrocodone [DR:D08045] | Hydrocodone hydrochloride [DR:D08046])
REMARK      Product: D11076<US>
EFFICACY    Antitussive
DBLINKS     CAS: 8013-91-0
            PubChem: 375581023
///
ENTRY       D11077                      Drug
NAME        Pegvaliase (INN);
            Pegvaliase (genetical recombination) (JAN);
            Pegvaliase-pqpz;
            Palynziq (TN)
SEQUENCE    MKTLSQAQSK TSSQQFSFTG NSSANVIIGN QKLTINDVAR VARNGTLVSL TNNTDILQGI
            QASCDYINNA VESGEPIYGV TSGFGGMANV AISREQASEL QTNLVWFLKT GAGNKLPLAD
            VRAAMLLRAN SHMRGASGIR LELIKRMEIF LNAGVTPYVY EFGSIGASGD LVPLSYITGS
            LIGLDPSFKV DFNGKEMDAP TALRQLNLSP LTLLPKEGLA MMNGTSVMTG IAANCVYDTQ
            ILTAIAMGVH ALDIQALNGT NQSFHPFIHN SKPHPGQLWA ADQMISLLAN SQLVRDELDG
            KHDYRDHELI QDRYSLRCLP QYLGPIVDGI SQIAKQIEIE INSVTDNPLI DVDNQASYHG
            GNFLGQYVGM GMDHLRYYIG LLAKHLDVQI ALLASPEFSN GLPPSLLGNR ERKVNMGLKG
            LQICGNSIMP LLTFYGNSIA DRFPTHAEQF NQNINSQGYT SATLARRSVD IFQNYVAIAL
            MFGVQAVDLR TYKKTGHYDA RASLSPATER LYSAVRHVVG QKPTSDRPYI WNDNEQGLDE
            HIARISADIA AGGVIVQAVQ DILPSLH
  TYPE      Peptide
REMARK      ATC code: A16AB19
            Product: D11077<US>
EFFICACY    Antihyperphenylalaninemia
  DISEASE   Phenylketonuria [DS:H00167]
COMMENT     Phenylalanine ammonia lyase (PAL) derived from Anabaena variabilis
            Reduction of high blood phenylalanine concentrations caused by PAH deficiency
TARGET      PAH* [HSA_VAR:5053v1] [HSA:5053] [KO:K00500]
DBLINKS     CAS: 1585984-95-7
            PubChem: 375581024
///
ENTRY       D11078                      Drug
NAME        Vadadustat (JAN/USAN/INN);
            Vafseo (TN)
FORMULA     C14H11ClN2O4
EXACT_MASS  306.0407
MOL_WEIGHT  306.7011
REMARK      Therapeutic category: 3999
            ATC code: B03XA08
            Product: D11078<JP>
EFFICACY    Anti-anemic, Prolyl hydroxylase inhibitor
COMMENT     Treatment of anemia associated with chronic kidney disease (CKD)
TARGET      EGLN (HPH) [HSA:54583 112398 112399] [KO:K09592]
INTERACTION  
DBLINKS     CAS: 1000025-07-9
            PubChem: 375581025
            PDB-CCD: A1Z
ATOM        21
            1   C8x C     9.5900  -13.5100
            2   C8y C     9.5900  -14.9100
            3   C8x C    10.8024  -15.6100
            4   C8y C    12.0149  -14.9100
            5   C8x C    12.0149  -13.5100
            6   C8x C    10.8024  -12.8100
            7   X   Cl    8.3776  -15.6100
            8   C8y C    13.2460  -15.6210
            9   C8x C    13.2457  -17.0099
            10  C8y C    14.4580  -17.7102
            11  C8y C    15.6706  -17.0105
            12  N5x N    15.6709  -15.6216
            13  C8x C    14.4586  -14.9213
            14  O1a O    14.4577  -19.1096
            15  C5a C    16.8897  -17.7147
            16  N1b N    18.0894  -17.0223
            17  O5a O    16.8893  -19.1099
            18  C1b C    19.2743  -17.7067
            19  C6a C    20.4671  -17.0182
            20  O6a O    21.6555  -17.7046
            21  O6a O    20.4675  -15.6103
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       D11079                      Drug
NAME        Satralizumab (USAN/INN);
            Satralizumab (genetical recombination) (JAN);
            satralizumab-mwge;
            Enspryng (TN)
FORMULA     C6340H9776N1684O2022S46
EXACT_MASS  143326.1068
MOL_WEIGHT  143414.519
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCAVSGHSIS HDHAWSWVRQ PPGEGLEWIG FISYSGITNY
            NPSLQGRVTI SRDNSKNTLY LQMNSLRAED TAVYYCARSL ARTTAMDYWG EGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK SCVECPPCPA PPVAGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSKLTV DKSRWQEGNV
            FSCSVMHEAL HAHYTQKSLS LSP
            (heavy chain)
            QVQLQESGPG LVKPSETLSL TCAVSGHSIS HDHAWSWVRQ PPGEGLEWIG FISYSGITNY
            NPSLQGRVTI SRDNSKNTLY LQMNSLRAED TAVYYCARSL ARTTAMDYWG EGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK SCVECPPCPA PPVAGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSKLTV DKSRWQEGNV
            FSCSVMHEAL HAHYTQKSLS LSP
            (Light chain)
            DIQMTQSPSS LSASVGDSVT ITCQASTDIS SHLNWYQQKP GKAPELLIYY GSHLLSGVPS
            RFSGSGSGTD FTFTISSLEA EDAATYYCGQ GNRLPYTFGQ GTKVEIERTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (light chain)
            DIQMTQSPSS LSASVGDSVT ITCQASTDIS SHLNWYQQKP GKAPELLIYY GSHLLSGVPS
            RFSGSGSGTD FTFTISSLEA EDAATYYCGQ GNRLPYTFGQ GTKVEIERTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H225-h225, H228-h228, H259-H319, H365-H423, h22-h96, h146-l202, h222-l214, h259-h319, h365-h423, L23-L88, L134-L194, l23-l88, l134-l194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 6399
            ATC code: L04AC19
            Product: D11079<JP/US>
EFFICACY    Anti-inflammatory, Immunosuppressant, Anti-IL-6 receptor antibody
  DISEASE   Neuromyelitis optica spectrum disorder (anti-AQP4 antibody positive) [DS:H01491]
COMMENT     Monoclonal antibody
            Treatment of neuromyelitis optica (NMO) and neuromyelitis optica spectrum disorders (NMO-SD)
TARGET      IL6R (CD126) [HSA:3570] [KO:K05055]
INTERACTION  
DBLINKS     CAS: 1535963-91-7
            PubChem: 375581026
///
ENTRY       D11080                      Drug
NAME        Nemolizumab (INN);
            Nemolizumab (genetical recombination) (JAN);
            Mitchga (TN)
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT GYIMNWVRQA PGQGLEWMGL INPYNGGTDY
            NPQFQDRVTI TADKSTSTAY MELSSLRSED TAVYYCARDG YDDGPYTLET WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSNFGTQ TYTCNVDHKP SNTKVDKTVE RKSCVECPPC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTF
            RVVSVLTVVH QDWLNGKEYK CKVSNKGLPA PIEKTISKTK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPMLDS DGSFFLYSKL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSP
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCQASEDIY SFVAWYQQKP GKAPKLLIYN AQTEAQGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQH HYDSPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L214, H227-h227, H230-h230, H261-H321, H367-H425, h22-h96, h148-h204, h224-l214, h261-h321, h367-h425, L23-L88, L134-L194, l23-l88, l134-l194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 4490
            Product: D11080<JP>
EFFICACY    Anti-inflammatory, Antipruritic, Anti-IL-31 receptor antibody
COMMENT     Monoclonal antibody
TARGET      IL31RA [HSA:133396] [KO:K22630]
DBLINKS     CAS: 1476039-58-3
            PubChem: 375581027
///
ENTRY       D11081                      Drug
NAME        Febuxostat hydrate (JAN);
            Febuxostat hemihydrate
FORMULA     (C16H16N2O3S)2. H2O
EXACT_MASS  650.1869
MOL_WEIGHT  650.765
CLASS       Cardiovascular agent
             DG01503  Xanthine dehydrogenase inhibitor
            Musculo-skeletal system agent
             DG03130  Xanthin oxidase inhibitor
REMARK      Therapeutic category: 3949
            ATC code: M04AA03
            Chemical structure group: DG02878
            Product (DG02878): D01206<JP/US> D11081<JP/US>
EFFICACY    Gout suppressant, Uric acid biosynthesis inhibitor, Xanthine oxidase inhibitor
TARGET      XDH [HSA:7498] [KO:K00106]
INTERACTION  
DBLINKS     PubChem: 375581028
ATOM        45
            1   C8x C    16.2400  -15.8900
            2   C8y C    16.2400  -17.2900
            3   C8y C    17.4300  -17.9900
            4   C8x C    18.6900  -17.2900
            5   C8y C    18.6900  -15.8900
            6   C8x C    17.4300  -15.1900
            7   C8y C    19.8800  -15.1900
            8   C3b C    17.4300  -19.3900
            9   O2a O    15.0500  -17.9900
            10  C1b C    13.7900  -17.2900
            11  C1c C    12.6000  -17.9900
            12  C1a C    11.4100  -17.2900
            13  C1a C    12.6000  -19.3900
            14  S2x S    21.2100  -15.6100
            15  C8y C    22.0500  -14.4900
            16  C8y C    21.2100  -13.3000
            17  N5x N    19.8800  -13.7200
            18  C1a C    21.6300  -11.9700
            19  C6a C    23.4500  -14.4900
            20  O6a O    24.1500  -15.6800
            21  O6a O    24.1500  -13.3000
            22  N3a N    17.4300  -20.7900
            23  O0  O    28.7700  -17.0800
            24  C8x C    16.2400  -15.8900
            25  C8x C    17.4300  -15.1900
            26  C8y C    18.6900  -15.8900
            27  C8y C    19.8800  -15.1900
            28  S2x S    21.2100  -15.6100
            29  C8y C    22.0500  -14.4900
            30  C8y C    21.2100  -13.3000
            31  N5x N    19.8800  -13.7200
            32  C1a C    21.6300  -11.9700
            33  C6a C    23.4500  -14.4900
            34  O6a O    24.1500  -15.6800
            35  O6a O    24.1500  -13.3000
            36  C8x C    18.6900  -17.2900
            37  C8y C    17.4300  -17.9900
            38  C3b C    17.4300  -19.3900
            39  N3a N    17.4300  -20.7900
            40  C8y C    16.2400  -17.2900
            41  O2a O    15.0500  -17.9900
            42  C1b C    13.7900  -17.2900
            43  C1c C    12.6000  -17.9900
            44  C1a C    11.4100  -17.2900
            45  C1a C    12.6000  -19.3900
BOND        46
            1     9  10 1
            2     5   6 2
            3    10  11 1
            4     6   1 1
            5    11  12 1
            6    11  13 1
            7     5   7 1
            8     1   2 2
            9     3   8 1
            10    2   3 1
            11    7  14 1
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17   7 2
            16   16  18 1
            17    3   4 2
            18   15  19 1
            19    2   9 1
            20   19  20 2
            21    4   5 1
            22   19  21 1
            23    8  22 3
            24   41  42 1
            25   26  25 2
            26   42  43 1
            27   25  24 1
            28   43  44 1
            29   43  45 1
            30   26  27 1
            31   24  40 2
            32   37  38 1
            33   40  37 1
            34   27  28 1
            35   28  29 1
            36   29  30 2
            37   30  31 1
            38   31  27 2
            39   30  32 1
            40   37  36 2
            41   29  33 1
            42   40  41 1
            43   33  34 2
            44   36  26 1
            45   33  35 1
            46   38  39 3
BRACKET     1     8.8900  -21.7000    8.8900  -10.6400
            1    25.6200  -10.6400   25.6200  -21.7000
            1  2
  ORIGINAL  1    1   6   5   7  14  15  16  17  18  19  20  21   4   3   8  22
            1    2   9  10  11  12  13
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
            1   40  41  42  43  44  45
///
ENTRY       D11082                      Drug
NAME        Anifrolumab (USAN);
            Anifrolumab (genetical recombination) (JAN);
            Anifrolumab-fnia;
            Saphnelo (TN)
FORMULA     C6444H9964N1712O2018S44
EXACT_MASS  145027.7401
MOL_WEIGHT  145117.1846
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLKI SCKGSGYIFT NYWIAWVRQM PGKGLESMGI IYPGDSDIRY
            SPSFQGQVTI SADKSITTAY LQWSSLKASD TAMYYCARHD IEGFDYWGRG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APEFEGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA SIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Lihgt chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSFFAWYQQK PGQAPRLLIY GASSRATGIP
            DRLSGSGSGT DFTLTITRLE PEDFAVYYCQ QYDSSAITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-96, H144-H200, H220-L215, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'215, H'261-H'321, H'367-H'425, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
REMARK      Therapeutic category: 3999
            ATC code: L04AA51
            Product: D11082<JP/US>
EFFICACY    Immunomodulator, Anti-IFN-type 1 receptor antibody
  DISEASE   Systemic lupus erythematosus [DS:H00080]
COMMENT     Monoclonal antibody
            Treatment of systemic lupus erythematosus (SLE)
TARGET      IFNAR1 [HSA:3454] [KO:K05130]
            IFNAR2 [HSA:3455] [KO:K05131]
INTERACTION  
DBLINKS     CAS: 1326232-46-5
            PubChem: 375581029
///
ENTRY       D11083                      Drug
NAME        Brolucizumab (USAN/INN);
            Brolucizumab (genetical recombination) (JAN);
            Brolucizuab-dbll;
            Beovu (TN)
FORMULA     C1164H1768N310O372S8
EXACT_MASS  26296.6724
MOL_WEIGHT  26312.8665
SEQUENCE    MEIVMTQSPS TLSASVGDRV IITCQASEII HSWLAWYQQK PGKAPKLLIY LASTLASGVP
            SRFSGSGSGA EFTLTISSLQ PDDFATYYCQ NVYLASTNGA NFGQGTKLTV LGGGGGSGGG
            GSGGGGSGGG GSEVQLVESG GGLVQPGGSL RLSCTASGFS LTDYYYMTWV RQAPGKGLEW
            VGFIDPDDDP YYATWAKGRF TISRDNSKNT LYLQMNSLRA EDTAVYYCAG GDHNSGWGLD
            IWGQGTLVTV SS
            (Disulfide bridge: 24-89, 154-228)
  TYPE      Peptide
REMARK      Therapeutic category: 1319
            ATC code: S01LA06
            Product: D11083<JP/US>
EFFICACY    Age-related macular degeneration therapeutic agent, Anti-VEGF antibody
  DISEASE   Age-related macular degeneration [DS:H00821]
COMMENT     Monoclonal antibody
            Treatment of wet age-related macular degeneration
TARGET      VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 1531589-13-5
            PubChem: 375581030
///
ENTRY       D11084            Mixture   Drug
NAME        Clindamycin phosphate and tretinoin;
            Veltin (TN);
            Ziana (TN)
COMPONENT   (Clindamycin phosphate [DR:D01073] | Clindamycin phosphate hydrate [DR:D10531]), Tretinoin [DR:D00094]
REMARK      ATC code: D10AD51 D10AF51
            Product: D11084<US>
EFFICACY    Anti-acne
  DISEASE   Acne vulgaris [DS:H01445]
DBLINKS     CAS: 337954-93-5
            PubChem: 375581031
///
ENTRY       D11085                      Drug
NAME        Trimethoprim hydrochloride;
            Primsol (TN);
            Trimpex (TN)
FORMULA     C14H18N4O3. HCl
EXACT_MASS  326.1146
MOL_WEIGHT  326.7787
CLASS       Antibacterial
             DG01581  Trimethoprim antibacterial
            Metabolizing enzyme inhibitor
             DG01641  CYP2C8 inhibitor
REMARK      ATC code: J01EA01
            Chemical structure group: DG00595
            Product (DG00595): D00145<US>
            Product (mixture): D11086<US>
EFFICACY    Antibacterial, Folic acid biosynthesis inhibitor
  DISEASE   Uncomplicated urinary tract infections [DS:H01176]
TARGET      dihydrofolate reductase [KO:K13938]
INTERACTION CYP inhibition: CYP2C8 [HSA:1558]
DBLINKS     CAS: 60834-30-2
            PubChem: 375581032
ATOM        22
            1   C8y C    18.0338  -17.1983
            2   C1b C    19.2174  -17.8945
            3   C8x C    16.8501  -17.8945
            4   C8x C    18.0338  -15.8057
            5   C8y C    20.4011  -17.1983
            6   C8y C    15.5968  -17.1983
            7   C8y C    16.8501  -15.1094
            8   C8y C    21.6544  -17.8945
            9   C8x C    20.4011  -15.7361
            10  C8y C    15.5968  -15.8057
            11  O2a O    14.4132  -17.8945
            12  O2a O    16.8501  -13.7169
            13  N5x N    22.8381  -17.1983
            14  N1a N    21.6544  -19.2871
            15  N5x N    21.6544  -15.0398
            16  O2a O    14.4132  -15.1791
            17  C1a C    13.2295  -17.1286
            18  C1a C    18.0338  -13.0206
            19  C8y C    22.8381  -15.7361
            20  C1a C    14.4132  -13.7169
            21  N1a N    24.0217  -15.0398
            22  X   Cl   26.2500  -19.1800
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   19  21 1
            21    7  10 2
            22   15  19 1
///
ENTRY       D11086            Mixture   Drug
NAME        Polymyxin B and trimethoprim;
            Polytrim (TN)
COMPONENT   (Polymyxin B sulfate [DR:D01066] | Polymyxin B [DR:D08401]), (Trimethoprim [DR:D00145] | Trimethoprim sulfate [DR:D06236] | Trimethoprim lactate [DR:D08644] | Trimethoprim hydrochloride [DR:D11085])
REMARK      Product: D11086<US>
EFFICACY    Antibacterial (ophthalmic)
  DISEASE   Bacterial conjunctivitis [DS:H01366]
DBLINKS     PubChem: 375581033
///
ENTRY       D11087            Mixture   Drug
NAME        Hydrocodone and guaifenesin;
            Flowtuss (TN)
COMPONENT   (Hydrocodone bitartrate [DR:D03725] | Hydrocodone [DR:D08045] | Hydrocodone hydrochloride [DR:D08046]), Guaifenesin [DR:D00337]
REMARK      ATC code: R05FA02
            Product: D11087<US>
EFFICACY    Antitussive, Expectorant
DBLINKS     CAS: 941568-01-0
            PubChem: 375581034
///
ENTRY       D11088            Mixture   Drug
NAME        Chlorpheniramine maleate, hydrocodone bitartrate and pseudoephedrine;
            Zutripro (TN)
COMPONENT   Chlorpheniramine maleate [DR:D00665], Hydrocodone bitartrate [DR:D03725], Pseudoephedrine hydrochloride [DR:D00485]
REMARK      ATC code: R05DA20
EFFICACY    Cold remedy
INTERACTION  
DBLINKS     PubChem: 375581035
///
ENTRY       D11089            Mixture   Drug
NAME        Ciprofloxacin hydrochloride and fluocinolone acetonide;
            Otovel (TN)
COMPONENT   Ciprofloxacin hydrochloride [DR:D02216], Fluocinolone acetonide [DR:D01825]
REMARK      ATC code: S02CA05
            Product: D11089<US>
EFFICACY    Anti-infective
DBLINKS     PubChem: 375581036
///
ENTRY       D11090                      Drug
NAME        Ivosidenib (JAN/USAN/INN);
            Tibsovo (TN)
FORMULA     C28H22ClF3N6O3
EXACT_MASS  582.1394
MOL_WEIGHT  582.9609
REMARK      ATC code: L01XX62
            Product: D11090<US>
EFFICACY    Antineoplastic, Isocitrate dehydrogenase 1 inhibitor
  DISEASE   Acute myeloid leukemia (susceptible IDH1 mutation) [DS:H00003]
COMMENT     Treatment of cancer
TARGET      IDH1* [HSA_VAR:3417v1] [HSA:3417] [KO:K00031]
INTERACTION  
DBLINKS     CAS: 1448347-49-6
            PubChem: 376219015
            ChEBI: 145430
ATOM        41
            1   C8y C    24.4300  -17.5000
            2   C8x C    24.4300  -18.9000
            3   C8y C    25.6424  -19.6000
            4   C8x C    26.8549  -18.9000
            5   N5x N    26.8549  -17.5000
            6   C8x C    25.6424  -16.8000
            7   N1c N    23.2176  -16.8000
            8   C5a C    22.0221  -17.4904
            9   C1y C    20.8347  -16.8049
            10  O5a O    22.0220  -18.8997
            11  C1x C    20.4190  -15.4713
            12  C1x C    19.0170  -15.4545
            13  C5x C    18.5678  -16.7826
            14  N1y N    19.6921  -17.6202
            15  C8y C    19.6778  -19.0400
            16  C8x C    18.4525  -19.7311
            17  C8y C    18.5084  -21.1311
            18  C8x C    19.6438  -21.8432
            19  C8x C    20.8691  -21.1520
            20  N5x N    20.8832  -19.7521
            21  C3b C    17.2721  -21.8478
            22  N3a N    16.0596  -22.5478
            23  X   F    25.6424  -20.9998
            24  O5x O    17.2101  -17.2056
            25  C1c C    23.2175  -14.8402
            26  C5a C    22.0219  -14.1498
            27  C8y C    24.4468  -14.1303
            28  C8x C    25.6508  -14.8254
            29  C8x C    26.8632  -14.1253
            30  C8x C    26.8632  -12.7253
            31  C8x C    25.6592  -12.0302
            32  C8y C    24.4467  -12.7303
            33  O5a O    22.0219  -12.7498
            34  N1b N    20.8348  -14.8352
            35  C1y C    19.6424  -14.1404
            36  C1x C    19.6995  -12.7406
            37  C1z C    18.2997  -12.7535
            38  C1x C    18.2426  -14.1533
            39  X   F    17.3045  -11.7261
            40  X   F    16.9005  -13.2609
            41  X   Cl   23.2260  -12.0255
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     9   8 1 #Up
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   17  21 1
            24   21  22 3
            25    3  23 1
            26   13  24 2
            27   25   7 1 #Down
            28   25  26 1
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   26  33 2
            37   26  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   35  38 1
            43   37  39 1
            44   37  40 1
            45   32  41 1
///
ENTRY       D11091            Mixture   Drug
NAME        Diclofenac sodium and misoprostol;
            Arthrotec (TN)
COMPONENT   Diclofenac sodium [DR:D00904], Misoprostol [DR:D00419]
REMARK      ATC code: M01AB55
            Product: D11091<US>
EFFICACY    Anti-inflammatory
  DISEASE   Rheumatoid arthritis [DS:H00630]
DBLINKS     PubChem: 376219016
///
ENTRY       D11092                      Drug
NAME        Pitavastatin magnesium;
            Zypitamag (TN)
FORMULA     (C25H23FNO4)2. Mg
EXACT_MASS  864.3073
MOL_WEIGHT  865.2106
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
REMARK      ATC code: C10AA08
            Chemical structure group: DG01838
            Product (DG01838): D01862<JP/US> D10568<JP> D11092<US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Primary hyperlipidemia [DS:H01635]
            Mixed dyslipidemia [DS:H01635]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     PubChem: 376219017
ATOM        63
            1   Z   Mg   27.2300  -16.3800 #2+
            2   C8x C    10.7800  -17.7100
            3   C8x C    10.7800  -19.1100
            4   C8x C    11.9700  -19.8100
            5   C8y C    13.2300  -19.1100
            6   C8y C    13.2300  -17.7100
            7   C8x C    11.9700  -17.0100
            8   N5x N    14.4200  -19.8100
            9   C8y C    15.6100  -19.1100
            10  C8y C    15.6100  -17.7100
            11  C8y C    14.4200  -17.0100
            12  C8y C    14.4200  -15.6100
            13  C8x C    15.6100  -14.9100
            14  C8x C    15.6100  -13.5100
            15  C8y C    14.4200  -12.8100
            16  C8x C    13.2300  -13.5100
            17  C8x C    13.2300  -14.9100
            18  C2b C    16.8000  -17.0100
            19  C2b C    17.9900  -17.7100
            20  X   F    14.4200  -11.4100
            21  C1y C    16.8000  -19.8100
            22  C1c C    19.1800  -17.0100
            23  C1b C    20.3700  -17.7100
            24  C1c C    21.5600  -17.0100
            25  C1b C    22.7500  -17.7100
            26  O1a O    19.1800  -15.6100
            27  O1a O    21.5600  -15.6100
            28  C6a C    23.9400  -17.0100
            29  O6a O    25.1300  -17.7100 #-
            30  O6a O    23.9400  -15.6100
            31  C1x C    18.2000  -19.8100
            32  C1x C    17.5000  -21.0000
            33  C8x C    10.7800  -17.7100
            34  C8x C    10.7800  -19.1100
            35  C8x C    11.9700  -19.8100
            36  C8y C    13.2300  -19.1100
            37  C8y C    13.2300  -17.7100
            38  C8x C    11.9700  -17.0100
            39  C8y C    14.4200  -17.0100
            40  C8y C    15.6100  -17.7100
            41  C8y C    15.6100  -19.1100
            42  N5x N    14.4200  -19.8100
            43  C1y C    16.8000  -19.8100
            44  C1x C    17.5000  -21.0000
            45  C1x C    18.2000  -19.8100
            46  C2b C    16.8000  -17.0100
            47  C2b C    17.9900  -17.7100
            48  C1c C    19.1800  -17.0100
            49  C1b C    20.3700  -17.7100
            50  C1c C    21.5600  -17.0100
            51  C1b C    22.7500  -17.7100
            52  C6a C    23.9400  -17.0100
            53  O6a O    25.1300  -17.7100 #-
            54  O6a O    23.9400  -15.6100
            55  O1a O    21.5600  -15.6100
            56  O1a O    19.1800  -15.6100
            57  C8y C    14.4200  -15.6100
            58  C8x C    15.6100  -14.9100
            59  C8x C    15.6100  -13.5100
            60  C8y C    14.4200  -12.8100
            61  C8x C    13.2300  -13.5100
            62  C8x C    13.2300  -14.9100
            63  X   F    14.4200  -11.4100
BOND        68
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   10  18 1
            20   18  19 2
            21   15  20 1
            22    9  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   22  26 1 #Up
            28   24  27 1 #Up
            29   25  28 1
            30   28  29 1
            31   28  30 2
            32   32  31 1
            33   32  21 1
            34   21  31 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   36  37 1
            39   37  38 2
            40   33  38 1
            41   36  42 1
            42   42  41 2
            43   41  40 1
            44   40  39 2
            45   37  39 1
            46   39  57 1
            47   57  58 2
            48   58  59 1
            49   59  60 2
            50   60  61 1
            51   61  62 2
            52   57  62 1
            53   40  46 1
            54   46  47 2
            55   60  63 1
            56   41  43 1
            57   47  48 1
            58   48  49 1
            59   49  50 1
            60   50  51 1
            61   48  56 1 #Up
            62   50  55 1 #Up
            63   51  52 1
            64   52  53 1
            65   52  54 2
            66   44  45 1
            67   44  43 1
            68   43  45 1
BRACKET     1    10.4300  -21.4200   10.4300  -10.9900
            1    25.8300  -10.9900   25.8300  -21.4200
            1  2
  ORIGINAL  1    2   3   4   5   6   7  11  10   9   8  21  32  31  18  19  22
            1   23  24  25  28  29  30  27  26  12  13  14  15  16  17  20
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
///
ENTRY       D11093                      Drug
NAME        Avacopan (JAN/USAN/INN);
            Tavneos (TN)
FORMULA     C33H35F4N3O2
EXACT_MASS  581.2665
MOL_WEIGHT  581.6435
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 3999
            Product: D11093<JP/US>
EFFICACY    Anti-inflammatory, Complement C5a receptor antagonist
COMMENT     Treatment of anti-neutrophil cytoplasmic antibody (ANCA)-associated vasculitis
TARGET      C5AR1 (CD88) [HSA:728] [KO:K04010]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1346623-17-3
            PubChem: 376219018
            PDB-CCD: EFD
ATOM        42
            1   N1y N    15.8200  -18.9700
            2   C1x C    15.8200  -20.3700
            3   C1x C    17.0324  -21.0700
            4   C1x C    18.2449  -20.3700
            5   C1y C    18.2449  -18.9700
            6   C1y C    17.0324  -18.2700
            7   C5a C    14.6076  -18.2700
            8   C8y C    13.4121  -18.9604
            9   C8y C    12.2247  -18.2749
            10  C8x C    11.0123  -18.9750
            11  C8x C    11.0124  -20.3750
            12  C8x C    12.1997  -21.0604
            13  C8y C    13.4121  -20.3604
            14  X   F    14.6496  -21.0749
            15  C1a C    12.2246  -16.8702
            16  O5a O    14.6075  -16.8702
            17  C8y C    17.0324  -16.8702
            18  C8x C    18.2280  -16.1797
            19  C8x C    18.2278  -14.7797
            20  C8y C    17.0153  -14.0799
            21  C8x C    15.8198  -14.7703
            22  C8x C    15.8199  -16.1703
            23  N1b N    17.0152  -12.6700
            24  C1y C    18.2237  -11.9722
            25  C1x C    19.5444  -12.3607
            26  C1x C    20.3250  -11.2257
            27  C1x C    19.4868  -10.1326
            28  C1x C    18.1881  -10.5920
            29  C5a C    19.4760  -18.2590
            30  N1b N    20.6812  -18.9547
            31  C8y C    21.8635  -18.2719
            32  O5a O    19.4757  -16.8701
            33  C8x C    23.0575  -18.9612
            34  C8y C    24.2699  -18.2612
            35  C8y C    24.2699  -16.8612
            36  C8x C    23.0760  -16.1719
            37  C8x C    21.8635  -16.8719
            38  C1a C    25.4934  -16.1546
            39  C1d C    25.5012  -18.9722
            40  X   F    26.6967  -19.6625
            41  X   F    26.2012  -17.7597
            42  X   F    24.8012  -20.1846
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16    9  15 1
            17    7  16 2
            18    6  17 1 #Up
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32    5  29 1 #Up
            33   29  30 1
            34   30  31 1
            35   29  32 2
            36   31  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   31  37 1
            42   35  38 1
            43   34  39 1
            44   39  40 1
            45   39  41 1
            46   39  42 1
///
ENTRY       D11094                      Drug
NAME        Lanadelumab (USAN);
            Lanadelumab (genetical recombination) (JAN);
            Lanadelumab-flyo;
            Takhzyro (TN)
FORMULA     C6468H10016N1728O2012S48
EXACT_MASS  145624.115
MOL_WEIGHT  145714.225
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS HYIMMWVRQA PGKGLEWVSG IYSSGGITVY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAYRR IGVPRRDEFD IWGQGTMVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP G
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCRASQSIS SWLAWYQQKP GKAPKLLIYK ASTLESGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQQ YNTYWTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L213, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'213, H'266-H'326, H'372-H'430, L23-L88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
REMARK      Therapeutic category: 4490
            ATC code: B06AC05
            Product: D11094<JP/US>
EFFICACY    Immunomodulator, Plasma kallikrein inhibitor
  DISEASE   Hereditary angioedema [DS:H01006]
COMMENT     Monoclonal antibody
            Prevention of angioedema in patients with hereditary angioedema
TARGET      KLKB1 [HSA:3818] [KO:K01324]
DBLINKS     CAS: 1426055-14-2
            PubChem: 376219019
///
ENTRY       D11095                      Drug
NAME        Atorvastatin calcium propylene glycol solvate
FORMULA     (C33H34FN2O5)2. C3H8O2. Ca
EXACT_MASS  1230.5054
MOL_WEIGHT  1231.4361
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG01660  HMG-CoA reductase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
             DG02932  SLCO1B3 substrate
REMARK      ATC code: C10AA05
            Chemical structure group: DG00355
            Product (DG00355): D02258<JP/US> D11095<US>
            Product (mixture): D08488<JP/US>
EFFICACY    Antihyperlipidemic, HMG-CoA reductase inhibitor
  DISEASE   Hyperlipidemia [DS:H01635]
TARGET      HMGCR [HSA:3156] [KO:K00021]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
            Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429], SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234]
INTERACTION  
DBLINKS     CAS: 1040350-07-9
            PubChem: 376219020
ATOM        88
            1   C8y C    18.0600  -19.0400
            2   C8y C    19.4600  -19.0400
            3   C8y C    19.8800  -17.7100
            4   N4y N    18.7600  -16.9400
            5   C8y C    17.5700  -17.7100
            6   C8y C    17.2200  -20.1600
            7   C1c C    21.2100  -17.2900
            8   C8y C    16.3100  -17.2900
            9   C1b C    18.7600  -15.5400
            10  C1b C    19.9500  -14.8400
            11  C1c C    19.9500  -13.4400
            12  O1a O    21.2100  -12.7400
            13  C1b C    18.7600  -12.7400
            14  C1c C    18.7600  -11.3400
            15  C1b C    19.9500  -10.6400
            16  O1a O    17.5700  -10.6400
            17  C6a C    21.3500  -10.6400
            18  O6a O    22.0500  -11.8300 #-
            19  O6a O    22.0500   -9.3800
            20  C8x C    16.0300  -15.8900
            21  C8x C    14.6300  -15.4700
            22  C8y C    13.6500  -16.3800
            23  C8x C    13.9300  -17.7800
            24  C8x C    15.2600  -18.2000
            25  C1a C    22.2600  -18.2000
            26  C1a C    21.4900  -15.8900
            27  X   F    12.2500  -15.9600
            28  C5a C    20.3000  -20.1600
            29  N1b N    21.7000  -20.1600
            30  O5a O    19.6700  -21.4200
            31  C8y C    22.4000  -21.3500
            32  C8x C    21.7000  -22.5400
            33  C8x C    22.4000  -23.7300
            34  C8x C    23.8000  -23.7300
            35  C8x C    24.4300  -22.6100
            36  C8x C    23.7300  -21.3500
            37  C8x C    15.8200  -20.1600
            38  C8x C    15.0500  -21.2800
            39  C8x C    15.6800  -22.6100
            40  C8x C    17.0800  -22.6100
            41  C8x C    17.8500  -21.4200
            42  Z   Ca   26.4600  -11.6900 #2+
            43  C1a C    27.7200  -18.1300
            44  C1c C    28.9324  -18.8300
            45  C1b C    30.1279  -18.1396
            46  O1a O    28.9325  -20.2298
            47  O1a O    31.3153  -18.8251
            48  C8y C    18.0600  -19.0400
            49  C8y C    19.4600  -19.0400
            50  C8y C    19.8800  -17.7100
            51  N4y N    18.7600  -16.9400
            52  C8y C    17.5700  -17.7100
            53  C8y C    16.3100  -17.2900
            54  C8x C    16.0300  -15.8900
            55  C8x C    14.6300  -15.4700
            56  C8y C    13.6500  -16.3800
            57  C8x C    13.9300  -17.7800
            58  C8x C    15.2600  -18.2000
            59  X   F    12.2500  -15.9600
            60  C1b C    18.7600  -15.5400
            61  C1b C    19.9500  -14.8400
            62  C1c C    19.9500  -13.4400
            63  O1a O    21.2100  -12.7400
            64  C1b C    18.7600  -12.7400
            65  C1c C    18.7600  -11.3400
            66  C1b C    19.9500  -10.6400
            67  C6a C    21.3500  -10.6400
            68  O6a O    22.0500  -11.8300 #-
            69  O6a O    22.0500   -9.3800
            70  O1a O    17.5700  -10.6400
            71  C1c C    21.2100  -17.2900
            72  C1a C    22.2600  -18.2000
            73  C1a C    21.4900  -15.8900
            74  C5a C    20.3000  -20.1600
            75  N1b N    21.7000  -20.1600
            76  C8y C    22.4000  -21.3500
            77  C8x C    21.7000  -22.5400
            78  C8x C    22.4000  -23.7300
            79  C8x C    23.8000  -23.7300
            80  C8x C    24.4300  -22.6100
            81  C8x C    23.7300  -21.3500
            82  O5a O    19.6700  -21.4200
            83  C8y C    17.2200  -20.1600
            84  C8x C    15.8200  -20.1600
            85  C8x C    15.0500  -21.2800
            86  C8x C    15.6800  -22.6100
            87  C8x C    17.0800  -22.6100
            88  C8x C    17.8500  -21.4200
BOND        92
            1    43  44 1
            2    44  45 1
            3    44  46 1
            4    45  47 1
            5     1   2 1
            6     2   3 2
            7     3   4 1
            8     4   5 1
            9     1   5 2
            10    1   6 1
            11    3   7 1
            12    5   8 1
            13    4   9 1
            14    9  10 1
            15   11  10 1 #Down
            16   11  12 1
            17   11  13 1
            18   13  14 1
            19   14  15 1
            20   14  16 1 #Up
            21   15  17 1
            22   17  18 1
            23   17  19 2
            24    8  20 2
            25   20  21 1
            26   21  22 2
            27   22  23 1
            28   23  24 2
            29    8  24 1
            30    7  25 1
            31    7  26 1
            32   22  27 1
            33    2  28 1
            34   28  29 1
            35   28  30 2
            36   29  31 1
            37   31  32 2
            38   32  33 1
            39   33  34 2
            40   34  35 1
            41   35  36 2
            42   31  36 1
            43    6  37 2
            44   37  38 1
            45   38  39 2
            46   39  40 1
            47   40  41 2
            48    6  41 1
            49   48  49 1
            50   49  50 2
            51   50  51 1
            52   51  52 1
            53   48  52 2
            54   48  83 1
            55   50  71 1
            56   52  53 1
            57   51  60 1
            58   60  61 1
            59   62  61 1 #Down
            60   62  63 1
            61   62  64 1
            62   64  65 1
            63   65  66 1
            64   65  70 1 #Up
            65   66  67 1
            66   67  68 1
            67   67  69 2
            68   53  54 2
            69   54  55 1
            70   55  56 2
            71   56  57 1
            72   57  58 2
            73   53  58 1
            74   71  72 1
            75   71  73 1
            76   56  59 1
            77   49  74 1
            78   74  75 1
            79   74  82 2
            80   75  76 1
            81   76  77 2
            82   77  78 1
            83   78  79 2
            84   79  80 1
            85   80  81 2
            86   76  81 1
            87   83  84 2
            88   84  85 1
            89   85  86 2
            90   86  87 1
            91   87  88 2
            92   83  88 1
BRACKET     1    11.4800  -23.8700   11.4800   -8.5400
            1    24.5000   -8.5400   24.5000  -23.8700
            1  2
  ORIGINAL  1    1   2   3   4   5   8  20  21  22  23  24  27   9  10  11  12
            1   13  14  15  17  18  19  16   7  25  26  28  29  31  32  33  34
            1   35  36  30   6  37  38  39  40  41
  REPEAT    1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
            1   80  81  82  83  84  85  86  87  88
///
ENTRY       D11096            Mixture   Drug
NAME        Neomycin and polymyxin B sulfate
COMPONENT   Neomycin sulfate [DR:D01618], Polymyxin B sulfate [DR:D01066]
REMARK      Product: D11096<US>
EFFICACY    Antibacterial
DBLINKS     CAS: 51484-67-4
            PubChem: 376219021
///
ENTRY       D11097            Mixture   Drug
NAME        Polymyxin B sulfate and bacitracin zinc;
            Polycin (TN)
COMPONENT   Polymyxin B sulfate [DR:D01066], Bacitracin zinc [DR:D03048]
REMARK      Product: D11097<US>
EFFICACY    Anti-infective
  DISEASE   Bacterial conjunctivitis [DS:H01366]
            Blepharitis [DS:H01644]
DBLINKS     CAS: 118933-13-4
            PubChem: 405226450
///
ENTRY       D11098                      Drug
NAME        Telenzepine hydrochloride hydrate (JAN)
FORMULA     C19H22N4O2S. 2HCl. 2H2O
EXACT_MASS  478.1208
MOL_WEIGHT  479.421
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Muscarinic acetylcholine receptor antagonist
TARGET      CHRM1 [HSA:1128] [KO:K04129]
DBLINKS     PubChem: 376219022
ATOM        30
            1   C8y C    15.3300  -20.9300
            2   C8y C    14.4900  -19.8100
            3   C8y C    14.8400  -18.4800
            4   N4y N    16.1000  -17.9200
            5   N4x N    16.7300  -20.9300
            6   C8y C    17.3600  -18.5500
            7   C8y C    17.6400  -19.8800
            8   C8x C    18.9700  -20.3000
            9   C8x C    20.0200  -19.3900
            10  C8x C    19.7400  -17.9900
            11  C8x C    18.4100  -17.5700
            12  O5x O    14.7000  -22.1900
            13  C5a C    16.1000  -16.5200
            14  C1b C    17.2900  -15.8200
            15  O5a O    14.9100  -15.8200
            16  N1y N    17.2900  -14.4200
            17  C1x C    18.5500  -13.7200
            18  C1x C    18.5500  -12.3200
            19  N1y N    17.2900  -11.6200
            20  C1x C    16.1000  -12.3200
            21  C1x C    16.1000  -13.7200
            22  C1a C    17.2900  -10.2200
            23  C8y C    13.7900  -17.7800
            24  S2x S    12.6700  -18.4800
            25  C8x C    13.0200  -19.8100
            26  C1a C    13.7900  -16.3800
            27  X   Cl   22.8200  -16.0300
            28  O0  O    23.2400  -18.6900
            29  X   Cl   22.8200  -16.0300
            30  O0  O    23.2400  -18.6900
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    4  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   19  22 1
            25    3  23 2
            26   23  24 1
            27   24  25 1
            28    2  25 2
            29   23  26 1
BRACKET     1    21.0700  -16.9400   21.0700  -14.9800
            1    23.9400  -14.9800   23.9400  -16.9400
            1  2
  ORIGINAL  1   27
  REPEAT    1   29
            2    21.0700  -19.9500   21.0700  -17.6400
            2    23.8000  -17.6400   23.8000  -19.9500
            2  2
  ORIGINAL  2   28
  REPEAT    2   30
///
ENTRY       D11099                      Drug
NAME        Nebracetam fumarate (JAN)
FORMULA     (C12H16N2O)2. C4H4O4
EXACT_MASS  524.2635
MOL_WEIGHT  524.6086
EFFICACY    Neuroprotectant
DBLINKS     CAS: 97205-35-1
            PubChem: 376219023
ATOM        38
            1   C1x C    11.6917  -16.2628
            2   C1y C    12.1147  -17.6025
            3   C1x C    13.5250  -17.6025
            4   N1y N    13.9480  -16.2628
            5   C5x C    12.8198  -15.4166
            6   O5x O    12.8198  -14.0064
            7   C1b C    15.1467  -15.5577
            8   C8y C    16.3454  -16.2628
            9   C8x C    16.3454  -17.6730
            10  C8x C    17.5441  -18.3781
            11  C8x C    18.7428  -17.6730
            12  C8x C    18.7428  -16.2628
            13  C8x C    17.5441  -15.5577
            14  N1a N     9.7173  -17.6025
            15  C1b C    10.9160  -18.3076
            16  C6a C    22.7620  -16.2628
            17  C2b C    23.9833  -16.9679
            18  O6a O    21.5408  -16.9679
            19  O6a O    22.7620  -14.8525
            20  C2b C    25.1875  -16.2724
            21  C6a C    26.3836  -16.9630
            22  O6a O    27.5835  -16.2699
            23  O6a O    26.3838  -18.3779
            24  C1x C    11.6917  -16.2628
            25  C1y C    12.1147  -17.6025
            26  C1x C    13.5250  -17.6025
            27  N1y N    13.9480  -16.2628
            28  C5x C    12.8198  -15.4166
            29  O5x O    12.8198  -14.0064
            30  C1b C    15.1467  -15.5577
            31  C8y C    16.3454  -16.2628
            32  C8x C    16.3454  -17.6730
            33  C8x C    17.5441  -18.3781
            34  C8x C    18.7428  -17.6730
            35  C8x C    18.7428  -16.2628
            36  C8x C    17.5441  -15.5577
            37  C1b C    10.9160  -18.3076
            38  N1a N     9.7173  -17.6025
BOND        39
            1    16  17 1
            2    16  18 1
            3    16  19 2
            4    17  20 2
            5    20  21 1
            6    21  22 1
            7    21  23 2
            8     1   2 1
            9     2   3 1
            10    3   4 1
            11    4   5 1
            12    1   5 1
            13    5   6 2
            14    7   8 1
            15    7   4 1
            16    8   9 2
            17    9  10 1
            18   10  11 2
            19   11  12 1
            20   12  13 2
            21    8  13 1
            22   14  15 1
            23   15   2 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   24  28 1
            29   28  29 2
            30   30  31 1
            31   30  27 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   38  37 1
            39   37  25 1
BRACKET     1     7.4900  -19.3200    7.4900  -12.6000
            1    19.1100  -12.6000   19.1100  -19.3200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  15  14
  REPEAT    1   24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
///
ENTRY       D11100                      Drug
NAME        Sepimostat mesilate (JAN)
FORMULA     C21H19N5O2. (CH4SO3)2
EXACT_MASS  565.1301
MOL_WEIGHT  565.6192
CLASS       Blood modifier agent
             DG02016  Hemostatics
              DG02012  Antifibrinolytic
               DG01990  Serine protease inhibitor
EFFICACY    Anti-inflammatory, Serine protease inhibitor
TARGET      serine proteases
INTERACTION  
DBLINKS     CAS: 103926-82-5
            PubChem: 376219024
ATOM        38
            1   C8y C    24.3600  -16.8700
            2   C8x C    24.3600  -15.4700
            3   C8x C    23.1700  -14.7700
            4   C8y C    21.9100  -15.4700
            5   C8y C    21.9100  -16.8700
            6   C8x C    23.1700  -17.5700
            7   C8x C    20.7200  -14.7700
            8   C8y C    19.5300  -15.4700
            9   C8x C    19.5300  -16.8700
            10  C8x C    20.7200  -17.5700
            11  C2c C    25.5500  -17.5700
            12  N2a N    26.7400  -16.8700
            13  N1a N    25.5500  -18.9700
            14  O7a O    18.3400  -14.7700
            15  C7a C    17.1500  -15.4700
            16  C8y C    15.9600  -14.7700
            17  C8x C    15.9600  -13.3700
            18  C8x C    14.7000  -12.6700
            19  C8y C    13.5100  -13.3700
            20  C8x C    13.5100  -14.7700
            21  C8x C    14.7000  -15.4700
            22  N1b N    12.3200  -12.6700
            23  C2y C    11.1300  -13.3700
            24  N2x N     9.8000  -12.9500
            25  C1x C     8.9600  -14.0700
            26  C1x C     9.8000  -15.1200
            27  N1x N    11.1300  -14.7000
            28  O6a O    17.1500  -16.8700
            29  S4a S    13.0900  -20.3000
            30  O1d O    13.0900  -18.9000
            31  O1d O    13.0900  -21.7000
            32  C1a C    11.6900  -20.3000
            33  O1d O    14.4900  -20.3000
            34  S4a S    13.0900  -20.3000
            35  O1d O    13.0900  -18.9000
            36  O1d O    13.0900  -21.7000
            37  C1a C    11.6900  -20.3000
            38  O1d O    14.4900  -20.3000
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   11  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   15  28 2
            32   29  30 2
            33   29  31 2
            34   29  32 1
            35   29  33 1
            36   34  35 2
            37   34  36 2
            38   34  37 1
            39   34  38 1
BRACKET     1     9.6600  -22.4000    9.6600  -17.9900
            1    15.9600  -17.9900   15.9600  -22.4000
            1  2
  ORIGINAL  1   29  30  31  32  33
  REPEAT    1   34  35  36  37  38
///
ENTRY       D11101                      Drug
NAME        Danofloxacin mesilate hydrate (JAN)
FORMULA     C19H20FN3O3. CH4SO3. H2O
EXACT_MASS  471.1475
MOL_WEIGHT  471.4997
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      Chemical structure group: DG01227
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     PubChem: 376219025
ATOM        32
            1   C8y C    16.4679  -15.9773
            2   N4y N    17.6592  -16.6781
            3   C8y C    16.4679  -14.6459
            4   C8x C    15.3467  -16.6781
            5   C1y C    17.6592  -18.0095
            6   C8x C    18.7103  -15.9773
            7   C8y C    17.5891  -13.9451
            8   C8x C    15.2766  -13.9451
            9   C8y C    14.1554  -15.9773
            10  C1x C    18.3599  -19.2008
            11  C1x C    16.9584  -19.2008
            12  C8y C    18.7103  -14.6459
            13  O5x O    17.5891  -12.6137
            14  C8y C    14.1554  -14.6459
            15  C6a C    19.9717  -13.9451
            16  X   F    12.8940  -13.9451
            17  O6a O    21.0929  -14.6459
            18  O6a O    19.9717  -12.6137
            19  N1y N    12.8940  -16.7482
            20  C1y C    11.4224  -16.4679
            21  C1x C    12.0531  -15.4868
            22  C1x C    10.1610  -17.1686
            23  C1y C    12.0531  -17.5891
            24  N1y N    10.7917  -18.5001
            25  C1x C    13.5948  -18.0095
            26  C1a C    10.3713  -19.8315
            27  O1d O    25.8581  -14.0152
            28  S4a S    25.8581  -15.3467
            29  C1a C    24.5266  -15.3467
            30  O1d O    27.1895  -15.3467
            31  O1d O    25.8581  -16.7482
            32  O0  O    25.6900  -18.5500
BOND        34
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     7  13 2
            8     8  14 2
            9    12  15 1
            10   14  16 1
            11   15  17 1
            12   15  18 2
            13    7  12 1
            14    9  14 1
            15   10  11 1
            16    9  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20    2   5 1
            21    2   6 1
            22   20  21 1
            23   20  22 1
            24   20  19 1
            25   21  23 1
            26   22  24 1
            27   19  25 1
            28   23  24 1
            29   23  25 1
            30   24  26 1
            31   27  28 2
            32   28  29 1
            33   28  30 1
            34   28  31 2
///
ENTRY       D11102                      Drug
NAME        Tamolarizine hydrochloride (JAN)
FORMULA     C27H32N2O3. 2HCl
EXACT_MASS  504.1946
MOL_WEIGHT  505.4765
EFFICACY    Vasodilator (cerebral), Calcium channel blocker
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
DBLINKS     CAS: 93035-33-7
            PubChem: 376219026
ATOM        34
            1   C8x C    10.6400  -21.7700
            2   C8x C    11.8300  -21.0700
            3   C8y C    11.8300  -19.6700
            4   C8x C    10.5700  -18.9700
            5   C8x C     9.3800  -19.6700
            6   C8x C     9.3800  -21.0700
            7   C1c C    13.0200  -18.9000
            8   C8y C    14.2800  -19.6000
            9   N1y N    13.0200  -17.5700
            10  C8x C    14.2800  -21.0000
            11  C8x C    15.4700  -21.7000
            12  C8x C    16.6600  -21.0000
            13  C8x C    16.6600  -19.6000
            14  C8x C    15.4700  -18.9000
            15  C1x C    14.2100  -16.8000
            16  C1x C    14.2100  -15.4000
            17  N1y N    13.0200  -14.7700
            18  C1x C    11.7600  -15.4700
            19  C1x C    11.7600  -16.8700
            20  C1b C    13.0200  -13.3700
            21  C1c C    14.2100  -12.6700
            22  O1a O    15.4000  -13.3700
            23  C8y C    14.2100  -11.2700
            24  C8x C    15.4000  -10.5700
            25  C8y C    15.4000   -9.1700
            26  C8y C    14.2100   -8.4700
            27  C8x C    13.0200   -9.1700
            28  C8x C    13.0200  -10.5700
            29  O2a O    14.2100   -7.0700
            30  O2a O    16.6153   -8.4749
            31  C1a C    17.8037   -9.1677
            32  C1a C    15.4224   -6.3700
            33  X   Cl   18.9700  -16.8700
            34  X   Cl   18.9700  -16.8700
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     7   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21    9  19 1
            22   17  20 1
            23   21  22 1
            24   21  20 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   25  30 1
            34   30  31 1
            35   29  32 1
BRACKET     1    17.2900  -17.7100   17.2900  -15.6100
            1    20.0200  -15.6100   20.0200  -17.7100
            1  2
  ORIGINAL  1   33
  REPEAT    1   34
///
ENTRY       D11103                      Drug
NAME        Batebulast hydrochloride (JAN)
FORMULA     C19H29N3O2. HCl
EXACT_MASS  367.2027
MOL_WEIGHT  367.9134
EFFICACY    Antiallergic
DBLINKS     CAS: 83373-31-3
            PubChem: 376219027
ATOM        25
            1   C1y C    16.1000  -16.4500
            2   C1x C    16.1000  -17.8500
            3   C1x C    17.3124  -18.5500
            4   C1y C    18.5249  -17.8500
            5   C1x C    18.5249  -16.4500
            6   C1x C    17.3124  -15.7500
            7   C7a C    14.8876  -15.7500
            8   C1b C    19.7560  -18.5610
            9   N1b N    20.9612  -17.8653
            10  C2c C    22.1435  -18.5481
            11  N2a N    23.3375  -17.8588
            12  N1a N    22.1435  -19.9498
            13  O6a O    13.6921  -16.4404
            14  O7a O    14.8875  -14.3502
            15  C8y C    16.1168  -13.6403
            16  C8x C    17.3208  -14.3354
            17  C8x C    18.5332  -13.6353
            18  C8y C    18.5332  -12.2353
            19  C8x C    17.3292  -11.5402
            20  C8x C    16.1167  -12.2403
            21  C1d C    19.7517  -11.5317
            22  C1a C    20.9641  -10.8317
            23  C1a C    19.0517  -10.3192
            24  C1a C    20.4517  -12.7441
            25  X   Cl   24.2200  -15.0500
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Down
            8     4   8 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    7  13 2
            14    7  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
///
ENTRY       D11104                      Drug
NAME        Vinconate hydrochloride (JAN);
            Vinconate monohydrochloride
FORMULA     C18H20N2O2. HCl
EXACT_MASS  332.1292
MOL_WEIGHT  332.8245
EFFICACY    Nootropic
DBLINKS     CAS: 119600-43-0
            PubChem: 376219028
ATOM        23
            1   C1x C    15.4586   -8.1170
            2   C1x C    14.0586   -8.1231
            3   C8y C    13.3640   -9.3386
            4   C8y C    14.0693  -10.5479
            5   C1y C    15.4693  -10.5418
            6   N1y N    16.1639   -9.3263
            7   N4y N    13.3746  -11.7634
            8   C2y C    14.0799  -12.9728
            9   C2x C    15.4799  -12.9666
            10  C1x C    16.1746  -11.7512
            11  C8y C    11.9258   -9.7757
            12  C8y C    11.9256  -11.1686
            13  C8x C    10.7135   -9.0055
            14  C8x C     9.4310   -9.7053
            15  C8x C     9.4307  -11.2383
            16  C8x C    10.7131  -11.9385
            17  C1b C    17.5700   -9.3202
            18  C1a C    18.2708  -10.5220
            19  C7a C    13.3925  -14.1752
            20  O6a O    11.9703  -14.1806
            21  O7a O    14.1070  -15.4003
            22  C1a C    15.5400  -15.3940
            23  X   Cl   19.7400  -14.6300
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    3  11 1
            13   11  12 1
            14   12   7 1
            15   11  13 2
            16   13  14 1
            17   14  15 2
            18   15  16 1
            19   12  16 2
            20    6  17 1
            21   17  18 1
            22    8  19 1
            23   19  20 2
            24   19  21 1
            25   21  22 1
///
ENTRY       D11105                      Drug
NAME        Osaterone acetate (JAN)
FORMULA     C22H27ClO5
EXACT_MASS  406.1547
MOL_WEIGHT  406.8998
REMARK      Same as: C18375
EFFICACY    Prostatic hyperplasia treatment, Androgen receptor antagonist
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 105149-00-6
            PubChem: 376219029
ATOM        28
            1   O7x O     8.1900  -17.1500
            2   C7x C     8.1900  -18.5500
            3   C2x C     9.3800  -19.2500
            4   C2y C    10.6400  -18.5500
            5   C1z C    10.6400  -17.1500
            6   C1x C     9.3800  -16.4500
            7   C2y C    11.8300  -19.2500
            8   C2x C    13.0200  -18.5500
            9   C1y C    13.0200  -17.1500
            10  C1y C    11.8300  -16.4500
            11  C1y C    14.2800  -16.4500
            12  C1z C    14.2800  -15.0500
            13  C1x C    13.0200  -14.3500
            14  C1x C    11.8300  -15.0500
            15  C1x C    16.6600  -16.4500
            16  C1x C    16.6600  -15.0500
            17  C1z C    15.4700  -14.3500
            18  X   Cl   11.8300  -20.6500
            19  O6a O     7.0000  -19.2500
            20  C1a C    10.6400  -15.7500
            21  C1a C    14.2800  -13.6500
            22  C5a C    15.4700  -12.9500
            23  O5a O    16.6600  -12.2500
            24  C1a C    14.2800  -12.2500
            25  O7a O    16.6600  -13.6500
            26  C7a C    17.8500  -14.3500
            27  C1a C    19.0681  -13.6599
            28  O6a O    17.8386  -15.7500
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    7  18 1
            22    2  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   25  26 1
            29   17  25 1 #Down
            30   26  27 1
            31   26  28 2
///
ENTRY       D11106                      Drug
NAME        Filgotinib maleate (JAN/USAN);
            Jyseleca (TN)
FORMULA     C21H23N5O3S. C4H4O4
EXACT_MASS  541.1631
MOL_WEIGHT  541.5762
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG02970  CES substrate
REMARK      Therapeutic category: 3999
            ATC code: L04AA45
            Chemical structure group: DG01991
            Product (DG01991): D11106<JP>
EFFICACY    Anti-inflammatory, Janus kinase (JAK) inhibitor
COMMENT     Treatment of inflammatory conditions and autoimmune diseases
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            TYK2 [HSA:7297] [KO:K11219]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223]
INTERACTION  
DBLINKS     CAS: 1802998-75-9
            PubChem: 376219030
ATOM        38
            1   C8x C    13.9868  -12.3084
            2   C8x C    13.9868  -10.9097
            3   C8x C    15.1756  -10.2103
            4   C8y C    16.4344  -10.9097
            5   N4y N    16.4344  -12.3084
            6   C8y C    15.1756  -13.0077
            7   N5x N    17.7632  -10.4901
            8   C8y C    18.5325  -11.6090
            9   N5x N    17.7632  -12.7280
            10  N1b N    19.9311  -11.6090
            11  C5a C    20.6305  -12.7979
            12  C1y C    22.0291  -12.7979
            13  O5a O    19.9311  -13.9868
            14  C1x C    23.2880  -12.0985
            15  C1x C    23.2880  -13.4972
            16  C8y C    15.1756  -14.4064
            17  C8x C    16.3645  -15.1057
            18  C8x C    16.3645  -16.5044
            19  C8y C    15.1057  -17.2037
            20  C8x C    13.9168  -16.5044
            21  C8x C    13.9168  -15.1057
            22  C1b C    15.1057  -18.6024
            23  N1y N    16.2946  -19.3017
            24  C1x C    16.2946  -20.7004
            25  C1x C    17.5534  -21.3997
            26  S2x S    18.7423  -20.7004
            27  C1x C    18.7423  -19.3017
            28  C1x C    17.4835  -18.6024
            29  O3c O    18.7423  -22.0991
            30  O3c O    19.9311  -20.0011
            31  C2b C    23.5900  -15.5400
            32  C2b C    24.9900  -15.5400
            33  C6a C    22.8900  -16.7524
            34  C6a C    25.6900  -16.7524
            35  O6a O    27.0898  -16.7524
            36  O6a O    24.9996  -17.9479
            37  O6a O    21.4902  -16.7524
            38  O6a O    23.5804  -17.9479
BOND        41
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   14  15 1
            17   12  15 1
            18    6  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   23  28 1
            33   26  29 2
            34   26  30 2
            35   31  32 2
            36   31  33 1
            37   32  34 1
            38   34  35 2
            39   34  36 1
            40   33  37 1
            41   33  38 2
///
ENTRY       D11107                      Drug
NAME        Glasdegib maleate (JAN);
            Daurismo (TN)
FORMULA     C21H22N6O. C4H4O4
EXACT_MASS  490.1965
MOL_WEIGHT  490.5111
CLASS       Antineoplastic
             DG01566  Hedgehog signaling inhibitor
REMARK      ATC code: L01XJ03
            Chemical structure group: DG02912
            Product (DG02912): D11107<US>
EFFICACY    Antineoplastic, Smoothened receptor antagonist
  DISEASE   Acute myeloid leukemia [DS:H00003]
TARGET      SMO [HSA:6608] [KO:K06226]
INTERACTION  
DBLINKS     PubChem: 376219031
ATOM        36
            1   C1y C    15.6185  -15.0605
            2   C8x C     9.8315  -14.3633
            3   C8x C     9.8315  -15.7577
            4   C8x C    11.0168  -16.4549
            5   C8y C    12.2718  -15.7577
            6   C8y C    12.2718  -14.3633
            7   C8x C    11.0168  -13.5963
            8   N4x N    13.6663  -16.1761
            9   C8y C    14.4333  -15.0605
            10  N5x N    13.6663  -13.8752
            11  C1x C    16.3158  -16.2458
            12  C1y C    17.7102  -16.2458
            13  C1x C    18.4075  -15.0605
            14  C1x C    17.7102  -13.8055
            15  N1y N    16.3158  -13.8055
            16  N1b N    18.4075  -17.5008
            17  C5a C    19.8019  -17.5008
            18  O5a O    20.4992  -16.2458
            19  N1b N    20.4992  -18.6861
            20  C8y C    21.8936  -18.6861
            21  C8x C    22.6606  -19.8714
            22  C8x C    24.0550  -19.8714
            23  C8y C    24.7523  -18.6861
            24  C8x C    24.0550  -17.5008
            25  C8x C    22.6606  -17.5008
            26  C3b C    26.1467  -18.6861
            27  N3a N    27.5412  -18.6861
            28  C1a C    15.6185  -12.5504
            29  C2b C    25.1300  -12.5300
            30  C2b C    26.5300  -12.5300
            31  C6a C    24.4300  -13.7424
            32  C6a C    27.2300  -13.7424
            33  O6a O    28.6298  -13.7424
            34  O6a O    26.5396  -14.9379
            35  O6a O    23.0302  -13.7424
            36  O6a O    25.1204  -14.9379
BOND        38
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 2
            10    6  10 1
            11    1   9 1 #Down
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    1  15 1
            18   12  16 1 #Up
            19   16  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 3
            31   15  28 1
            32   29  30 2
            33   29  31 1
            34   30  32 1
            35   32  33 2
            36   32  34 1
            37   31  35 1
            38   31  36 2
///
ENTRY       D11108                      Drug
NAME        Cemiplimab (USAN);
            Cemiplimab (genetical recombination) (JAN);
            Cemiplimab-rwlc;
            Libtayo (TN)
SEQUENCE    (Heavy chain)
            EVQLLESGGV LVQPGGSLRL SCAASGFTFS NFGMTWVRQA PGKGLEWVSG ISGGGRDTYF
            ADSVKGRFTI SRDNSKNTLY LQMNSLKGED TAVYYCVKWG NIYFDYWGQG TLVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            DIQMTQSPSS LSASVGDSIT ITCRASLSIN TFLNWYQQKP GKAPNLLIYA ASSLHGGVPS
            RFSGSGSGTD FTLTIRTLQP EDFATYYCQQ SSNTPFTFGP GTVVDFRRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H131-L214, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L'214, H'114-H'200, H'258-H'318, H'364-H'422, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      ATC code: L01FF06
            Product: D11108<US>
EFFICACY    Antineoplastic, Anti-PD-1 antibody
  DISEASE   Squamous cell carcinoma [DS:H00040]
            Basal cell carcinoma [DS:H00039]
            Non-small cell lung cance [DS:H00014]
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
INTERACTION  
DBLINKS     CAS: 1801342-60-8
            PubChem: 376219032
///
ENTRY       D11109            Mixture   Drug
NAME        Anagliptin and Metformin hydrochloride
COMPONENT   Anagliptin [DR:D09780], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03032  Combination of metformin and DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG02974  ACHE substrate
             DG02970  CES substrate
            Transporter substrate
             DG03007  DPP4 substrate
REMARK      Therapeutic category: 3969
            Product: D11109<JP>
EFFICACY    Antidiabetic
COMMENT     Anagliptin is a substrate of DPP4, Cholinesterase and Carboxylesterase.
METABOLISM  Enzyme: DPP4 [HSA:1803], ACHE [HSA:43], CES [HSA:1066 8824 23491 221223]
INTERACTION  
DBLINKS     PubChem: 376219033
///
ENTRY       D11110                      Drug
NAME        Cergutuzumab (USAN)
FORMULA     C6493H9975N1711O2022S48
EXACT_MASS  145804.6911
MOL_WEIGHT  145895.0471
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT EFGMNWVRQA PGQGLEWMGW INTKTGEATY
            VEEFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARWD FAYYVEAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPEAAG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALGAPIEKTI SKAKGQPREP QVYTLPPCRD
            ELTKNQVSLW CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG GGGGSGGGGS GGGGSAPASS STKKTQLQLE
            HLLLDLQMIL NGINNYKNPK LTRMLTAKFA MPKKATELKH LQCLEEELKP LEEVLNGAQS
            KNFHLRPRDL ISNINVIVLE LKGSETTFMC EYADETATIV EFLNRWITFA QSIISTLT
            (B chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT EFGMNWVRQA PGQGLEWMGW INTKTGEATY
            VEEFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARWD FAYYVEAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPEAAG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALGAPIEKTI SKAKGQPREP QVCTLPPSRD
            ELTKNQVSLS CAVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL VSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKASAAVG TYVAWYQQKP GKAPKLLIYS ASYRKRGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCHQ YYTYPLFTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCKASAAVG TYVAWYQQKP GKAPKLLIYS ASYRKRGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCHQ YYTYPLFTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: A22-A96, A148-A204, A224-C215, A230-B230, A233-B233, A265-A325, A371-A429, B22-B96, B148-B204, B224-D215, B265-B325, B371-B429, C23-C88, C135-C195, D23-D88, D135-D195)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CEA antibody
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      CEACAM [HSA:1048 1084 1087 1088 1089 4680 634 90273] [KO:K06499]
DBLINKS     CAS: 1622305-37-6
            PubChem: 376219034
///
ENTRY       D11111                      Drug
NAME        Difelikefalin (USAN/INN)
FORMULA     C36H53N7O6
EXACT_MASS  679.4057
MOL_WEIGHT  679.8493
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
REMARK      ATC code: V03AX04
            Chemical structure group: DG02914
            Product (DG02914): D10890<US>
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Treatment of moderate to severe acute pain, moderate to severe chronic pain, and moderate to severe pruritus associated with chronic kidney disease
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 1024828-77-0
            PubChem: 376219035
ATOM        49
            1   C1z C     9.6212  -15.4576
            2   C1x C     9.6212  -16.8626
            3   C1x C    10.8155  -17.5652
            4   N1y N    12.0800  -16.8626
            5   C1x C    12.0800  -15.4576
            6   C1x C    10.8155  -14.7551
            7   N1a N     9.6212  -14.0526
            8   C6a C     8.4269  -16.1601
            9   O6a O     7.2326  -15.4576
            10  O6a O     8.4269  -17.5652
            11  C5a C    13.2743  -17.5652
            12  C1c C    14.4685  -16.8626
            13  O5a O    13.2743  -18.9702
            14  N1b N    15.6628  -17.5652
            15  C1b C    14.4685  -15.4576
            16  C1b C    15.6628  -14.7551
            17  C1b C    15.6628  -13.3501
            18  C1b C    16.8571  -12.6475
            19  C5a C    16.8571  -16.8626
            20  C1c C    18.0514  -17.5652
            21  O5a O    16.8571  -15.4576
            22  N1b N    19.2457  -16.8626
            23  C1b C    18.0514  -18.9702
            24  C5a C    20.4399  -17.5652
            25  C1c C    21.6342  -16.8626
            26  O5a O    20.4399  -18.9702
            27  C1c C    16.8571  -19.6727
            28  N1b N    22.8285  -17.5652
            29  C1b C    21.6342  -15.4576
            30  C5a C    24.0228  -16.8626
            31  C1c C    25.2170  -17.5652
            32  N1a N    16.8571  -11.2425
            33  C8y C    20.4399  -14.7551
            34  C8x C    20.4399  -13.3501
            35  C8x C    19.1754  -12.6475
            36  C8x C    17.9811  -13.3501
            37  C8x C    17.9811  -14.7551
            38  C8x C    19.1754  -15.4576
            39  O5a O    24.0228  -15.4576
            40  C1b C    26.4113  -16.8626
            41  N1a N    25.2170  -18.9702
            42  C8y C    27.6056  -17.5652
            43  C8x C    27.6056  -18.9702
            44  C8x C    28.8701  -19.6727
            45  C8x C    30.0644  -18.9702
            46  C8x C    30.0644  -17.5652
            47  C8x C    28.8701  -16.8626
            48  C1a C    15.6628  -18.9702
            49  C1a C    16.8571  -21.0777
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   12  15 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   14  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
            23   20  23 1 #Down
            24   22  24 1
            25   24  25 1
            26   24  26 2
            27   23  27 1
            28   25  28 1
            29   25  29 1 #Up
            30   28  30 1
            31   30  31 1
            32   18  32 1
            33   29  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   33  38 1
            40   30  39 2
            41   31  40 1
            42   31  41 1 #Up
            43   40  42 1
            44   42  43 2
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   42  47 1
            50   27  48 1
            51   27  49 1
///
ENTRY       D11112                      Drug
NAME        Ingenol disoxate (USAN/INN)
FORMULA     C28H37NO7
EXACT_MASS  499.257
MOL_WEIGHT  499.5959
REMARK      ATC code: D06BX02
            Chemical structure group: DG02915
EFFICACY    Antineoplastic
COMMENT     Topical treatment of actinic keratosis
DBLINKS     CAS: 1383547-60-1
            PubChem: 376219036
ATOM        36
            1   C1z C    18.5500  -16.7300
            2   C1z C    18.5500  -18.1300
            3   C1y C    19.7400  -18.8300
            4   C2y C    21.0000  -18.1300
            5   C1x C    21.0000  -16.7300
            6   C1y C    19.7400  -16.0300
            7   C2x C    22.1900  -18.8300
            8   C1y C    23.3800  -18.1300
            9   C1y C    23.3800  -16.7300
            10  C1y C    22.1900  -16.0300
            11  C2x C    17.2200  -16.3100
            12  C2y C    16.3800  -17.4300
            13  C1y C    17.2200  -18.5500
            14  O7a O    16.8000  -19.8800
            15  C7a C    15.4000  -19.8800
            16  O6a O    14.7000  -18.6900
            17  C8y C    14.7700  -21.1400
            18  C1a C    14.9800  -17.4300
            19  C1a C    19.3900  -14.9100
            20  O1a O    18.5500  -19.5300
            21  O1a O    19.7400  -20.2300
            22  C1b C    21.0000  -19.5300
            23  O1a O    22.1900  -20.2300
            24  C1z C    23.3800  -15.3300
            25  C1a C    23.3800  -13.9300
            26  C1a C    24.5700  -14.6300
            27  C5x C    18.5500  -11.4100
            28  O5x O    18.1300  -10.0800
            29  C8y C    13.3889  -21.3695
            30  O2x O    13.1804  -22.7539
            31  N5x N    14.4326  -23.3800
            32  C8y C    15.4150  -22.3826
            33  C1b C    12.3721  -20.3680
            34  C1a C    11.0388  -20.7363
            35  C1b C    16.7871  -22.5894
            36  C1a C    17.6550  -21.5014
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14    2  13 1
            15   13  14 1 #Up
            16   14  15 1
            17   15  16 2
            18   15  17 1
            19   12  18 1
            20    6  19 1 #Down
            21    2  20 1 #Up
            22    3  21 1 #Up
            23    4  22 1
            24   22  23 1
            25   10  24 1 #Up
            26   24  25 1
            27   24  26 1
            28    9  24 1 #Up
            29    1  27 1 #Down
            30    8  27 1 #Up
            31   27  28 2
            32   17  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   17  32 1
            37   29  33 1
            38   33  34 1
            39   32  35 1
            40   35  36 1
///
ENTRY       D11113                      Drug
NAME        Levothyroxine sodium (INN);
            Levothyroxine sodium anhydrous
FORMULA     C15H10I4NO4. Na
EXACT_MASS  798.6686
MOL_WEIGHT  798.8518
CLASS       Hormonal agent
             DG01953  Thyroid preparation
              DG01608  Thyroid hormone replenisher
REMARK      Same as: C08212
            ATC code: H03AA01
            Chemical structure group: DG00510
            Product (DG00510): D01010<JP/US> D11113<US>
EFFICACY    Replenisher (thyroid hormone)
COMMENT     Treatment of myxedema coma
TARGET      NR1A (THR) [HSA:7067 7068] [KO:K05547 K08362]
INTERACTION  
DBLINKS     CAS: 55-03-8
            PubChem: 376219037
ATOM        25
            1   C8y C    23.1126  -16.8804
            2   O2a O    21.9219  -16.1800
            3   C8x C    23.1126  -18.2813
            4   C8x C    24.3734  -16.1800
            5   C8y C    20.7311  -15.4795
            6   C8y C    24.3734  -18.9817
            7   C8y C    25.5641  -16.8804
            8   C8y C    19.5404  -16.1800
            9   C8y C    20.7311  -14.0787
            10  C8y C    25.5641  -18.2813
            11  X   I    24.3734  -20.3826
            12  X   I    26.7548  -16.1099
            13  C8x C    18.2796  -15.4795
            14  X   I    19.5404  -17.5808
            15  C8x C    19.5404  -13.3782
            16  X   I    21.9219  -13.3782
            17  O1a O    26.8249  -18.9116
            18  C8y C    18.2796  -14.0787
            19  C1b C    17.0889  -13.3782
            20  C1c C    15.8982  -14.0787
            21  C6a C    14.7074  -13.3782
            22  N1a N    15.8982  -15.4795
            23  O6a O    14.7074  -11.9774
            24  O6a O    13.5167  -14.0787 #-
            25  Z   Na   10.4348  -14.1487 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 2
            23   21  24 1
            24    7  10 1
            25   15  18 2
///
ENTRY       D11114                      Drug
NAME        Esomeprazole magnesium dihydrate
FORMULA     (C17H18N3O3S)2. 2H2O. Mg
EXACT_MASS  748.2199
MOL_WEIGHT  749.1518
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC05
            Chemical structure group: DG00023
            Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
            Product (mixture): D11576<US>
EFFICACY    Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
  DISEASE   Gastroesophageal reflux disease [DS:H01602]
            Gastric ulcer [DS:H01634]
            H. pylori eradication [DS:H00320]
            Zollinger-Ellison syndrome [DS:H01522]
COMMENT     Benzimidazole derivative
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 217087-10-0
            PubChem: 376219038
ATOM        51
            1   C8x C    11.4100  -14.3500
            2   C8y C    11.4100  -15.7500
            3   C8x C    12.6700  -16.4500
            4   C8x C    12.6700  -13.6500
            5   C8y C    13.8600  -14.3500
            6   C8y C    13.8600  -15.7500
            7   N5x N    15.1900  -16.2400
            8   C8y C    16.0300  -15.1200
            9   N4x N    15.1900  -13.9300 #-
            10  S4a S    17.4300  -15.1200
            11  C1b C    18.1300  -16.3800
            12  C8y C    19.5300  -16.3800
            13  C8y C    20.2300  -17.5700
            14  C8y C    21.6300  -17.5700
            15  C8y C    22.3300  -16.3800
            16  C8x C    21.6300  -15.1200
            17  N5x N    20.2300  -15.1200
            18  C1a C    23.7300  -16.3800
            19  O2a O    22.3300  -18.7600
            20  C1a C    23.7300  -18.7600
            21  C1a C    19.5300  -18.7600
            22  O3c O    18.1300  -13.9300
            23  O2a O    10.2200  -16.4500
            24  C1a C     9.0300  -15.7500
            25  Z   Mg   27.7900  -14.7000 #2+
            26  O0  O    29.1200  -17.0800
            27  C8x C    11.4100  -14.3500
            28  C8x C    12.6700  -13.6500
            29  C8y C    13.8600  -14.3500
            30  C8y C    13.8600  -15.7500
            31  C8x C    12.6700  -16.4500
            32  C8y C    11.4100  -15.7500
            33  O2a O    10.2200  -16.4500
            34  C1a C     9.0300  -15.7500
            35  N5x N    15.1900  -16.2400
            36  C8y C    16.0300  -15.1200
            37  S4a S    17.4300  -15.1200
            38  C1b C    18.1300  -16.3800
            39  C8y C    19.5300  -16.3800
            40  C8y C    20.2300  -17.5700
            41  C8y C    21.6300  -17.5700
            42  C8y C    22.3300  -16.3800
            43  C8x C    21.6300  -15.1200
            44  N5x N    20.2300  -15.1200
            45  C1a C    23.7300  -16.3800
            46  O2a O    22.3300  -18.7600
            47  C1a C    23.7300  -18.7600
            48  C1a C    19.5300  -18.7600
            49  O3c O    18.1300  -13.9300
            50  N4x N    15.1900  -13.9300 #-
            51  O0  O    29.1200  -17.0800
BOND        52
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1
            27   32  31 1
            28   33  34 1
            29   36  37 1
            30   31  30 2
            31   37  38 1 #Up
            32   29  28 2
            33   38  39 1
            34   28  27 1
            35   39  40 2
            36   40  41 1
            37   41  42 2
            38   42  43 1
            39   43  44 2
            40   44  39 1
            41   27  32 2
            42   42  45 1
            43   29  30 1
            44   41  46 1
            45   30  35 1
            46   46  47 1
            47   35  36 2
            48   40  48 1
            49   36  50 1
            50   37  49 2
            51   50  29 1
            52   32  33 1
BRACKET     1     7.4200  -19.7400    7.4200  -12.6700
            1    25.1300  -12.6700   25.1300  -19.7400
            1  2
  ORIGINAL  1    1   4   5   6   3   2  23  24   7   8  10  11  12  13  14  15
            1   16  17  18  19  20  21  22   9
  REPEAT    1   27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42
            1   43  44  45  46  47  48  49  50
            2    27.2300  -17.9900   27.2300  -16.1000
            2    29.5400  -16.1000   29.5400  -17.9900
            2  2
  ORIGINAL  2   26
  REPEAT    2   51
///
ENTRY       D11115                      Drug
NAME        Olmutinib hydrochloride (USAN)
FORMULA     C26H26N6O2S. 2HCl
EXACT_MASS  558.1372
MOL_WEIGHT  559.5105
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      ATC code: L01EB06
            Chemical structure group: DG02916
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1842366-97-5
            PubChem: 376219039
ATOM        37
            1   C8x C    23.4538  -13.3722
            2   C8y C    23.4538  -14.7724
            3   C8x C    22.2636  -15.4725
            4   C8x C    21.0034  -14.7724
            5   C8y C    21.0034  -13.3722
            6   C8x C    22.2636  -12.6721
            7   N1y N    24.6440  -15.4725
            8   C1x C    25.8342  -14.7724
            9   C1x C    27.0944  -15.4725
            10  N1y N    27.0944  -16.8728
            11  C1x C    25.9042  -17.5729
            12  C1x C    24.6440  -16.8728
            13  C1a C    28.2846  -17.5729
            14  N1b N    19.8132  -12.6721
            15  C8y C    18.6231  -13.3722
            16  N5x N    18.6231  -14.7724
            17  C8y C    17.3628  -15.4725
            18  C8y C    16.1726  -14.7724
            19  C8y C    16.1726  -13.3722
            20  N5x N    17.3628  -12.6721
            21  S2x S    14.8424  -15.1925
            22  C8x C    14.0023  -14.0723
            23  C8x C    14.8424  -12.9521
            24  O2a O    17.3628  -16.8728
            25  C8y C    16.1726  -17.5729
            26  C8x C    16.1726  -18.9731
            27  C8x C    14.9124  -19.6732
            28  C8x C    13.7222  -18.9731
            29  C8y C    13.7222  -17.5729
            30  C8x C    14.9124  -16.8728
            31  N1b N    12.5321  -16.8728
            32  C5a C    11.3419  -17.5729
            33  C2b C    10.1517  -16.8728
            34  C2a C     8.9615  -17.5729
            35  O5a O    11.3419  -18.9731
            36  X   Cl   22.0500  -19.7400
            37  X   Cl   22.0500  -19.7400
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   17  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   29  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 2
            39   32  35 2
BRACKET     1    20.3000  -20.5100   20.3000  -18.9700
            1    23.2400  -18.9700   23.2400  -20.5100
            1  2
  ORIGINAL  1   36
  REPEAT    1   37
///
ENTRY       D11116                      Drug
NAME        Patisiran (USAN/INN)
FORMULA     C412H520N148O290P40
EXACT_MASS  13417.9997
MOL_WEIGHT  13424.3053
REMARK      ATC code: N07XX12
            Chemical structure group: DG02955
            Product (DG02955): D10794<JP/US>
EFFICACY    Gene expression regulator
COMMENT     RNA interference (RNAi) drug
            Treatment of hereditary ATTR amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731] (mRNA)
DBLINKS     CAS: 1420706-45-1
            PubChem: 376219040
///
ENTRY       D11117                      Drug
NAME        Rovalpituzumab (USAN)
FORMULA     C6416H9894N1698O2028S46
EXACT_MASS  144649.0426
MOL_WEIGHT  144738.3594
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYGMNWVRQA PGQGLEWMGW INTYTGEPTY
            ADDFKGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARIG DSSPSDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPG
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCKASQSVS NDVVWYQQKP GQAPRLLIYY ASNRYTGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ DYTSPWTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-DLL3 antibody
COMMENT     Monoclonal antibody
TARGET      DLL3 [HSA:10683] [KO:K06051]
DBLINKS     CAS: 1613313-01-1
            PubChem: 376219041
///
ENTRY       D11118                      Drug
NAME        Cofetuzumab pelidotin (USAN)
FORMULA     C6774H10418N1778O2096S46 
EXACT_MASS  151681.0431
MOL_WEIGHT  151774.8457
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      PTK7 [HSA:5754] [KO:K05127]
DBLINKS     CAS: 1869937-48-3
            PubChem: 376219042
///
ENTRY       D11119                      Drug
NAME        Cofetuzumab (USAN/INN)
FORMULA     C6502H10014N1730O2040S42
EXACT_MASS  146314.1307
MOL_WEIGHT  146404.1796
SEQUENCE    (Heavy chain)
            QVQLVQSGPE VKKPGASVKV SCKASGYTFT DYAVHWVRQA PGKRLEWIGV ISTYNDYTYN
            NQDFKGRVTM TRDTSASTAY MELSRLRSED TAVYYCARGN SYFYALDYWG QGTSVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASESVD SYGKSFMHWY QQKPGQAPRL LIYRASNLES
            GIPARFSGSG SGTDFTLTIS SLEPEDFAVY YCQQSNEDPW TFGGGTKLEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGECE
            (Disulfide bridge: H22-H96, H146-H202, H222-L218, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'218, H'263-H'323, H'369-H'427, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      PTK7 [HSA:5754] [KO:K05127]
DBLINKS     CAS: 1869928-62-0
            PubChem: 376219043
///
ENTRY       D11120                      Drug
NAME        Emapalumab (USAN/INN);
            Emapalumab (genetical recombination) (JAN);
            Emapalumab-lzsg;
            Gamifant (TN)
FORMULA     C6430H9898N1718O2038S46
EXACT_MASS  145261.0846
MOL_WEIGHT  145350.6689
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVSA ISGSGGSTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKDG SSGWYVPHWF DPWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            NFMLTQPHSV SESPGKTVTI SCTRSSGSIA SNYVQWYQQR PGSSPTTVIY EDNQRPSGVP
            DRFSGSIDSS SNSASLTISG LKTEDEADYY CQSYDGSNRW MFGGGTKLTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL ISDFYPGAVT VAWKADSSPV KAGVETTTPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCQV THEGSTVEKT VAPTECS
            (Disulfide bridge: H22-H96, H150-H206, H226-L216, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'216, H'267-H'327, H'373-H'431, L22-L91, L139-L198, L'22-L'91, L'139-L'198)
  TYPE      Peptide
REMARK      ATC code: L04AA39
            Product: D11120<US>
EFFICACY    Antineoplastic, Anti-INF-gamma antibody
  DISEASE   Primary hemophagocytic lymphohistiocytosis [DS:H00109]
COMMENT     Monoclonal antibody
            Treatment of hemophagocytic lymphohistiocytosis (HLH) and other conditions
TARGET      IFNG [HSA:3458] [KO:K04687]
INTERACTION  
DBLINKS     CAS: 1709815-23-5
            PubChem: 376219044
///
ENTRY       D11121                      Drug
NAME        Gimsilumab (USAN/INN)
FORMULA     C6726H10428N1764O2184S38
EXACT_MASS  152070.8542
MOL_WEIGHT  152163.7449
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS RHWMHWLRQV PGKGPVWVSR INGAGTSITY
            ADSVRGRFTI SRDNANNTLF LQMNSLRADD TALYFCARAN SVWFRGLFDY WGQGTPVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VVHEALHNHY TQKSLSLSPG K
            (Light chain)
            EIVLTQSPVT LSVSPGERVT LSCRASQSVS TNLAWYQQKL GQGPRLLIYG ASTRATDIPA
            RFSGSGSETE FTLTISSLQS EDFAVYYCQQ YDKWPDTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis
TARGET      CSF2 [HSA:1437] [KO:K05427]
DBLINKS     CAS: 1648796-29-5
            PubChem: 376219045
///
ENTRY       D11122                      Drug
NAME        Letolizumab (USAN/INN)
FORMULA     C1734H2688N466O538S10
EXACT_MASS  38967.4509
MOL_WEIGHT  38991.3459
SEQUENCE    EVQLLESGGG LVQPGGSLRL SCAASGFTFN WELMGWARQA PGKGLEWVSG IEGPGDVTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCVKVG KDAKSDYRGQ GTLVTVSSAS
            TEPKSSDKTH TSPPSPAPEL LGGSSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK
            FNWYVDGVEV HNAKTKPREE QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK
            TISKAKGQPR EPQVYTLPPS RDELTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT
            PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Disulfide bridge: 22-96, 167-227, 273-331)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-CD154 antibody
COMMENT     Monoclonal antibody
            Treatment of inflammatory disease
TARGET      TNFSF5 (CD154) [HSA:959] [KO:K03161]
DBLINKS     CAS: 1450981-87-9
            PubChem: 376219046
///
ENTRY       D11123                      Drug
NAME        Mirikizumab (USAN/INN);
            Mirikizumab (genetical recombination) (JAN)
FORMULA     C6380H9842N1686O2004S48
EXACT_MASS  143676.665
MOL_WEIGHT  143765.6253
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYKFT RYVMHWVRQA PGQGLEWMGY INPYNDGTNY
            NEKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYCARNW DTGLWGQGTT VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEAA GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ FNSTYRVVSV
            LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS RWQEGNVFSC
            SVMHEALHNH YTQKSLSLSL G
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASDHIL KFLTWYQQKP GKAPKLLIYG ATSLETGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQM YWSTPFTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H129-L214, H142-H198, H221-H'221, H224-H'224, H256-H316, H362-H420, H'22-H'96, H'129-L'214, H'142-H'198, H'256-H'316, H'362-H'420, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Antipsoriatic, Anti-IL-23 antibody
COMMENT     Monoclonal antibody
TARGET      IL23A [HSA:51561] [KO:K05426]
DBLINKS     CAS: 1884201-71-1
            PubChem: 376219047
///
ENTRY       D11124                      Drug
NAME        Suvratoxumab (USAN/INN)
FORMULA     C6556H10114N1730O2100S44
EXACT_MASS  148086.5522
MOL_WEIGHT  148177.6454
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SHDMHWVRQA TGKGLEWVSG IGTAGDTYYP
            DSVKGRFTIS RENAKNSLYL QMNSLRAGDT AVYYCARDRY SPTGHYYGMD VWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLYITR EPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCRASQSIS SWLAWYQQKP GKAPKLLIYK ASSLESGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCKQ YADYWTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
  TYPE      Peptide
EFFICACY    Antibacterial
COMMENT     Monoclonal antibody
            Prevention of nosocomial pneumonia caused by Staphylococcus aureus
DBLINKS     CAS: 1629620-18-3
            PubChem: 376219048
///
ENTRY       D11125                      Drug
NAME        Modotuximab (USAN/INN)
FORMULA     C6500H10022N1722O2040S48
EXACT_MASS  146378.0011
MOL_WEIGHT  146468.5581
SEQUENCE    (Heavy chain)
            QVQLQQPGAE LVEPGGSVKL SCKASGYTFT SHWMHWVKQR PGQGLEWIGE INPSSGRNNY
            NEKFKSKATL TVDKSSSTAY MQFSSLTSED SAVYYCVRYY GYDEAMDYWG QGTSVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPG
            (Light chain)
            DIVMTQAAFS NPVTLGTSAS ISCRSSKSLL HSNGITYLYW YLQKPGQSPQ LLIYQMSNLA
            SGVPDRFSSS GSGTDFTLRI SRVEAEDVGV YYCAQNLELP YTFGGGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L219, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'219, H'263-H'323, H'369-H'427, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 1310460-86-6
            PubChem: 376219049
///
ENTRY       D11126                      Drug
NAME        Navicixizumab (USAN/INN)
FORMULA     C6481H9981N1719O2030S54
EXACT_MASS  146098.5544
MOL_WEIGHT  146189.4051
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYWMHWVRQA PGQGLEWMGD INPSNGRTSY
            KEKFKRRVTL SVDKSSSTAY MELSSLRSED TAVYFCTIHY DDKYYPLMDY WGQGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSNFGTQ TYTCNVDHKP SNTKVDKTVE RKCCVECPPC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVQFNWYVD GVEVHNAKTK PREEQFNSTF
            RVVSVLTVVH QDWLNGKEYK CKVSNKGLPA PIEKTISKTK GQPREPQVYT LPPSREKMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPMLKS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (heavy chain)
            QVQLVQSGAE VKKPGASVKI SCKASGYSFT AYYIHWVKQA PGQGLEWIGY ISNYNRATNY
            NQKFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARDY DYDVGMDYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK CCVECPPCPA PPVAGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVEGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSELTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT ISCRASESVD NYGISFMKWF QQKPGQPPKL LIYAASNQGS
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCQQSKEVPW TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H135-L218, H148-H204, H223-h221, H224-h222, H227-h225, H230-h228, H261-H321, H367-H425, h22-h96, h133-L'218, h146-h202, h259-h319, h365-h423, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of cancer
TARGET      DLL4 [HSA:54567] [KO:K06051]
            VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 1638338-43-8
            PubChem: 376219050
///
ENTRY       D11127                      Drug
NAME        Tibulizumab (USAN/INN)
FORMULA     C8934H13698N2398O2808S56
EXACT_MASS  201296.715
MOL_WEIGHT  201420.3777
SEQUENCE    (Heavy chain)
            QVQLQQWGAG LLKPSETLSL TCAVYGGSFS GYYWSWIRQP PGKGLEWIGE INHSGSTNYN
            PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYCARGYY DILTGYYYYF DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNHYT QKSLSLSPGG GGSGGGGTGG GGSQVQLVQS GAEVKKPGSS
            VKVSCKASGY KFTDYHIHWV RQAPGQCLEW MGVINPTYGT TDYNQRFKGR VTITADESTS
            TAYMELSSLR SEDTAVYYCA RYDYFTGTGV YWGQGTLVTV SSGGGGSGGG GSGGGGSGGG
            GSDIVMTQTP LSLSVTPGQP ASISCRSSRS LVHSRGETYL HWYLQKPGQS PQLLIYKVSN
            RFIGVPDRFS GSGSGTDFTL KISRVEAEDV GVYYCSQSTH LPFTFGCGTK LEIK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS RYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD STLTISSLEP EDFAVYYCQQ RSNWPRTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV 1DNALQSGNSQ ESVTEQDSKD STYSLSNTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H137-L214, H150-H206, H229-H'229, H232-H'232, H264-H324, H370-H428, H485-H559, H507-H707, H625-H695, H'22-H'95, H'137-L'214, H'150-H'206, H'264-H'324, H'370-H'428, H'485-H'559, H'507-H'707, H'625-H'695, L23-L88, L134-L194, L'23-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Immunomodulator
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of autoimmune disorders
TARGET      TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
            IL17A [HSA:3605] [KO:K05489]
DBLINKS     CAS: 1849636-24-3
            PubChem: 376219051
///
ENTRY       D11128                      Drug
NAME        Namodenoson (USAN/INN)
FORMULA     C18H18ClIN6O4
EXACT_MASS  544.0123
MOL_WEIGHT  544.7308
EFFICACY    Anti-inflammatory, Antineoplastic
COMMENT     Treatment of hepatocellular carcinoma and nonalcoholic steatohepatitis
TARGET      ADORA3 [HSA:140] [KO:K04268]
DBLINKS     CAS: 163042-96-4
            PubChem: 376219052
ATOM        30
            1   N4y N    16.8653  -15.7407
            2   C8y C    17.8491  -16.5840
            3   C1y C    15.6005  -16.1624
            4   C8x C    17.4978  -14.4056
            5   C8y C    19.1842  -15.8110
            6   N5x N    17.8491  -17.9894
            7   O2x O    14.4059  -15.3191
            8   C1y C    15.1086  -17.4272
            9   N5x N    18.9032  -14.5462
            10  C8y C    20.3788  -16.4434
            11  C8y C    19.1140  -18.6921
            12  C1y C    13.3518  -16.0921
            13  C1y C    13.7735  -17.4272
            14  O1a O    15.5302  -18.7624
            15  N5x N    20.3788  -17.9191
            16  N1b N    21.5734  -15.7407
            17  O1a O    13.2816  -18.7624
            18  C5a C    12.0167  -15.6705
            19  N1b N    10.7518  -16.3732
            20  O5a O    11.9464  -14.2651
            21  C1a C     9.5573  -15.6002
            22  C1b C    22.7680  -16.3732
            23  C8y C    23.9626  -15.6705
            24  C8x C    25.2275  -16.3732
            25  C8y C    26.4220  -15.6705
            26  C8x C    26.4220  -14.2651
            27  C8x C    25.2275  -13.6326
            28  C8x C    23.9626  -14.2651
            29  X   I    27.6166  -16.3732
            30  X   Cl   19.1429  -20.0896
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   13  17 1 #Down
            17    5   9 1
            18   11  15 1
            19   12  13 1
            20   12  18 1 #Up
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   16  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   25  29 1
            33   11  30 1
///
ENTRY       D11129                      Drug
NAME        Verinurad (USAN/INN)
FORMULA     C20H16N2O2S
EXACT_MASS  348.0932
MOL_WEIGHT  348.4182
EFFICACY    Gout suppressant, Uricosuric
COMMENT     Management of hyperuricemia in patients with gout
TARGET      URAT1 [HSA:116085] [KO:K08208]
DBLINKS     CAS: 1352792-74-5
            PubChem: 376219053
ATOM        25
            1   C8x C    15.6800  -15.8900
            2   C8x C    15.6800  -17.2900
            3   C8y C    16.8700  -17.9900
            4   C8y C    18.1300  -17.2900
            5   C8y C    18.1300  -15.8900
            6   C8y C    16.8700  -15.1900
            7   C8x C    19.3900  -17.9900
            8   C8x C    20.5800  -17.2900
            9   C8x C    20.5800  -15.8900
            10  C8x C    19.3900  -15.1900
            11  C3b C    16.8700  -19.3900
            12  N3a N    16.8700  -20.7900
            13  C8y C    16.8700  -13.7900
            14  N5x N    15.6800  -11.6900
            15  C8x C    15.6800  -13.0900
            16  C8y C    18.1300  -13.0900
            17  C8x C    18.1300  -11.6900
            18  C8x C    16.8700  -10.9900
            19  S2a S    19.3200  -13.7900
            20  C1d C    20.5800  -13.0900
            21  C6a C    21.7700  -13.8600
            22  O6a O    22.9600  -13.1600
            23  O6a O    21.7700  -15.2600
            24  C1a C    19.8800  -11.9000
            25  C1a C    21.2800  -11.9000
BOND        27
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    3  11 1
            13   11  12 3
            14    6  13 1
            15   14  15 2
            16   15  13 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   20  24 1
            27   20  25 1
///
ENTRY       D11130                      Drug
NAME        Trilaciclib (USAN/INN)
FORMULA     C24H30N8O
EXACT_MASS  446.2543
MOL_WEIGHT  446.548
CLASS       Antineoplastic
             DG03138  CDK inhibitor
REMARK      ATC code: V03AF12
            Chemical structure group: DG03146
            Product (DG03146): D11987<US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
COMMENT     Reduction of chemotherapy-induced myelosuppression
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
DBLINKS     CAS: 1374743-00-6
            PubChem: 376219054
ATOM        33
            1   C8y C    19.9500  -14.4900
            2   N4y N    19.9500  -15.8900
            3   C1z C    21.1400  -16.5900
            4   C1x C    22.4000  -15.8900
            5   N1x N    22.4000  -14.4900
            6   C5x C    21.1400  -13.7900
            7   C1x C    19.9500  -17.2900
            8   C1x C    19.9500  -18.6900
            9   C1x C    21.1400  -19.3900
            10  C1x C    22.4000  -18.6900
            11  C1x C    22.4000  -17.2900
            12  O5x O    21.1228  -12.3901
            13  C8x C    18.6185  -14.0574
            14  C8y C    17.7956  -15.1900
            15  C8y C    18.6185  -16.3226
            16  C8x C    16.4033  -15.3363
            17  N5x N    15.8338  -16.6153
            18  C8y C    16.6568  -17.7479
            19  N5x N    18.0491  -17.6016
            20  N1b N    16.0757  -19.0522
            21  C8y C    14.6757  -19.0522
            22  N5x N    13.9766  -17.8414
            23  C8x C    12.5766  -17.8413
            24  C8y C    11.8766  -19.0537
            25  C8x C    12.5757  -20.2646
            26  C8x C    13.9757  -20.2647
            27  N1y N    10.5001  -19.0535
            28  C1x C     9.7944  -17.8308
            29  C1x C     8.3944  -17.8306
            30  N1y N     7.6942  -19.0429
            31  C1x C     8.3999  -20.2656
            32  C1x C     9.7999  -20.2658
            33  C1a C     6.3000  -19.0427
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11   3 1
            12    7   3 1
            13    6  12 2
            14    1  13 2
            15   13  14 1
            16   14  15 2
            17    2  15 1
            18   14  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   15  19 1
            23   18  20 1
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   27  32 1
            38   30  33 1
///
ENTRY       D11131                      Drug
NAME        Apabetalone (USAN/INN)
FORMULA     C20H22N2O5
EXACT_MASS  370.1529
MOL_WEIGHT  370.3991
EFFICACY    Anti-inflammatory, BET inhibitor
COMMENT     Treatment of atherosclerosis and cardiovascular disease
TARGET      BRD2 [HSA:6046] [KO:K08871]
            BRD3 [HSA:8019] [KO:K11721]
            BRD4 [HSA:23476] [KO:K11722]
            BRDT [HSA:676] [KO:K11724]
DBLINKS     CAS: 1044870-39-4
            PubChem: 376219055
            PDB-CCD: 1K0
ATOM        27
            1   C8y C    12.8800  -18.6200
            2   C8y C    12.8800  -17.2200
            3   C8y C    11.6900  -16.5200
            4   C8x C    10.4300  -17.2200
            5   C8y C    10.4300  -18.6200
            6   C8x C    11.6900  -19.3200
            7   C8y C    14.0700  -16.5200
            8   N4x N    15.3300  -17.2200
            9   C8y C    15.3300  -18.6200
            10  N5x N    14.0700  -19.3200
            11  O5x O    14.0700  -15.1200
            12  O2a O    11.6900  -15.1200
            13  C1a C    10.5000  -14.4200
            14  O2a O     9.2400  -19.3200
            15  C1a C     7.9800  -18.6200
            16  C8y C    16.5200  -19.3200
            17  C8x C    17.7100  -18.6200
            18  C8y C    18.9700  -19.3200
            19  C8y C    18.9700  -20.7200
            20  C8y C    17.7800  -21.4200
            21  C8x C    16.5200  -20.7200
            22  C1a C    17.7800  -22.8200
            23  C1a C    20.1600  -18.6200
            24  O2a O    20.1600  -21.4200
            25  C1b C    21.3500  -20.7200
            26  C1b C    22.5400  -21.4200
            27  O1a O    23.7300  -20.7200
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    7  11 2
            13    3  12 1
            14   12  13 1
            15    5  14 1
            16   14  15 1
            17    9  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   18  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D11132                      Drug
NAME        Avadomide (USAN/INN)
FORMULA     C14H14N4O3
EXACT_MASS  286.1066
MOL_WEIGHT  286.286
REMARK      Chemical structure group: DG02921
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     Treatment of solid and hematologic tumors
DBLINKS     CAS: 1015474-32-4
            PubChem: 376219056
ATOM        21
            1   N4y N    18.1382  -16.3874
            2   C1y C    19.5389  -16.3874
            3   C5x C    20.2392  -15.1269
            4   C1x C    20.2392  -17.5780
            5   N1x N    21.6398  -15.1269
            6   O5x O    19.5389  -13.9363
            7   C1x C    21.7098  -17.5780
            8   C5x C    22.3401  -16.3174
            9   O5x O    23.7408  -16.3174
            10  C8y C    17.4330  -15.1659
            11  C8y C    16.0330  -15.1658
            12  C8y C    15.3330  -16.3782
            13  N5x N    16.0382  -17.5998
            14  C8y C    17.4382  -17.5999
            15  O5x O    18.1219  -13.9729
            16  C8y C    15.3330  -13.9534
            17  C8x C    13.9330  -13.9534
            18  C8x C    13.2330  -15.1658
            19  C8x C    13.9330  -16.3782
            20  N1a N    16.0425  -12.7249
            21  C1a C    18.1233  -18.7863
BOND        23
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     8   9 2
            9     7   8 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    1  14 1
            16   10  15 2
            17   11  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   12  19 2
            22   16  20 1
            23   14  21 1
///
ENTRY       D11133                      Drug
NAME        Avadomide hydrochloride (USAN)
FORMULA     C14H14N4O3. HCl
EXACT_MASS  322.0833
MOL_WEIGHT  322.7469
REMARK      Chemical structure group: DG02921
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     Treatment of solid and hematologic tumors
DBLINKS     CAS: 1398053-45-6
            PubChem: 376219057
ATOM        22
            1   N4y N    18.2457  -16.8475
            2   C1y C    19.6438  -16.8475
            3   C5x C    20.3429  -15.5892
            4   C1x C    20.3429  -18.0360
            5   N1x N    21.7410  -15.5892
            6   O5x O    19.6438  -14.4008
            7   C1x C    21.8109  -18.0360
            8   C5x C    22.4401  -16.7776
            9   O5x O    23.8382  -16.7776
            10  C8y C    17.5466  -15.5892
            11  C8y C    16.1485  -15.5892
            12  C8y C    15.4494  -16.8475
            13  N5x N    16.1485  -18.0360
            14  C8y C    17.5466  -18.0360
            15  O5x O    18.1758  -14.4008
            16  C8y C    15.4494  -14.4008
            17  C8x C    14.0513  -14.4008
            18  C8x C    13.3522  -15.5892
            19  C8x C    14.0513  -16.8475
            20  N1a N    16.1485  -13.1425
            21  C1a C    18.1758  -19.2244
            22  X   Cl   24.0800  -19.5300
BOND        23
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     8   9 2
            9     7   8 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    1  14 1
            16   10  15 2
            17   11  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   12  19 2
            22   16  20 1
            23   14  21 1
///
ENTRY       D11134                      Drug
NAME        Iberdomide (USAN/INN)
FORMULA     C25H27N3O5
EXACT_MASS  449.1951
MOL_WEIGHT  449.499
REMARK      Chemical structure group: DG02922
EFFICACY    Anti-inflammatory, Antineoplastic
COMMENT     Treatment of inflammatory and autoimmune diseases, and hematological malignancies
DBLINKS     CAS: 1323403-33-3
            PubChem: 376219058
            PDB-CCD: 8W7
ATOM        33
            1   C8x C    13.5800  -16.3100
            2   C8x C    13.5800  -17.7100
            3   C8x C    14.8400  -18.4100
            4   C8y C    16.0300  -17.7100
            5   C8y C    16.0300  -16.3100
            6   C8y C    14.8400  -15.6100
            7   C5x C    17.3600  -18.2000
            8   N1y N    18.2000  -17.0100
            9   C1x C    17.3600  -15.8900
            10  C1y C    19.5300  -17.0100
            11  O5x O    17.7800  -19.5300
            12  O2a O    14.8400  -14.2100
            13  C1x C    20.3000  -18.2700
            14  C1x C    21.7000  -18.2700
            15  C5x C    22.4000  -17.0100
            16  N1x N    21.7000  -15.8200
            17  C5x C    20.3000  -15.8200
            18  O5x O    19.6000  -14.6300
            19  O5x O    23.7300  -17.0100
            20  C1b C    13.6500  -13.5100
            21  C8y C    12.4600  -14.2100
            22  C8x C    12.4600  -15.6100
            23  C8x C    11.2000  -16.3100
            24  C8y C    10.0100  -15.6100
            25  C8x C    10.0100  -14.2100
            26  C8x C    11.2000  -13.5100
            27  C1b C     8.8200  -16.3100
            28  N1y N     7.6300  -15.6100
            29  C1x C     6.4400  -16.3100
            30  C1x C     5.1800  -15.6100
            31  O2x O     5.1800  -14.2100
            32  C1x C     6.3700  -13.5100
            33  C1x C     7.6300  -14.2100
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11   10   8 1 #Down
            12    7  11 2
            13    6  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   10  17 1
            20   17  18 2
            21   15  19 2
            22   12  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
///
ENTRY       D11135                      Drug
NAME        Iberdomide hydrochloride (USAN)
FORMULA     C25H27N3O5. HCl
EXACT_MASS  485.1717
MOL_WEIGHT  485.9599
REMARK      Chemical structure group: DG02922
EFFICACY    Anti-inflammatory, Antineoplastic
COMMENT     Treatment of inflammatory and autoimmune diseases, and hematological malignancies
DBLINKS     CAS: 1560678-63-8
            PubChem: 376219059
ATOM        34
            1   C8x C    17.7544  -15.9370
            2   C8x C    17.7544  -17.3350
            3   C8x C    19.0126  -18.0340
            4   C8y C    20.2009  -17.3350
            5   C8y C    20.2009  -15.9370
            6   C8y C    19.0126  -15.2380
            7   C5x C    21.5290  -17.8243
            8   N1y N    22.3678  -16.6360
            9   C1x C    21.5290  -15.5176
            10  C1y C    23.6959  -16.6360
            11  O5x O    21.9484  -19.1524
            12  O2a O    19.0126  -13.8401
            13  C1x C    24.4648  -17.8942
            14  C1x C    25.8627  -17.8942
            15  C5x C    26.5617  -16.6360
            16  N1x N    25.8627  -15.4477
            17  C5x C    24.4648  -15.4477
            18  O5x O    23.7658  -14.2595
            19  O5x O    27.8898  -16.6360
            20  C1b C    17.8243  -13.1411
            21  C8y C    16.6360  -13.8401
            22  C8x C    16.6360  -15.2380
            23  C8x C    15.3778  -15.9370
            24  C8y C    14.1896  -15.2380
            25  C8x C    14.1896  -13.8401
            26  C8x C    15.3778  -13.1411
            27  C1b C    13.0013  -15.9370
            28  N1y N    11.8130  -15.2380
            29  C1x C    10.6247  -15.9370
            30  C1x C     9.3665  -15.2380
            31  O2x O     9.3665  -13.8401
            32  C1x C    10.5548  -13.1411
            33  C1x C    11.8130  -13.8401
            34  X   Cl   27.3000  -19.7400
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11   10   8 1 #Down
            12    7  11 2
            13    6  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   10  17 1
            20   17  18 2
            21   15  19 2
            22   12  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
///
ENTRY       D11136                      Drug
NAME        Glesatinib (USAN/INN)
FORMULA     C31H27F2N5O3S2
EXACT_MASS  619.1523
MOL_WEIGHT  619.7046
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cancer
TARGET      MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 936694-12-1
            PubChem: 376219060
ATOM        43
            1   C8y C    33.7400  -18.2700
            2   C8x C    33.7400  -19.6700
            3   C8x C    32.5500  -20.3700
            4   C8y C    31.2900  -19.6700
            5   C8x C    31.2900  -18.2700
            6   C8x C    32.5500  -17.5700
            7   X   F    34.9300  -17.5700
            8   C1b C    30.1000  -20.3700
            9   C5a C    28.9100  -19.6700
            10  N1b N    27.7200  -20.3700
            11  O5a O    28.9100  -18.2700
            12  C2c C    26.5300  -19.6700
            13  N1b N    25.3400  -20.3700
            14  S0  S    26.5300  -18.2700
            15  C8y C    24.1500  -19.6700
            16  C8x C    22.9600  -20.3700
            17  C8y C    21.7000  -19.6700
            18  C8y C    21.7000  -18.2700
            19  C8x C    22.8900  -17.5700
            20  C8x C    24.1500  -18.2700
            21  X   F    20.5100  -20.3700
            22  O2a O    20.5100  -17.5700
            23  C8y C    20.5100  -16.1700
            24  C8y C    21.7224  -15.4700
            25  C8y C    21.7224  -14.0700
            26  N5x N    20.5100  -13.3700
            27  C8x C    19.2976  -14.0700
            28  C8x C    19.2976  -15.4700
            29  S2x S    23.0539  -15.9026
            30  C8y C    23.8768  -14.7700
            31  C8x C    23.0539  -13.6374
            32  C8y C    25.2700  -14.7700
            33  N5x N    25.9700  -15.9824
            34  C8x C    27.3700  -15.9824
            35  C8y C    28.0700  -14.7700
            36  C8x C    27.3700  -13.5576
            37  C8x C    25.9700  -13.5576
            38  C1b C    29.4700  -14.7700
            39  N1b N    30.1700  -13.5576
            40  C1b C    31.5698  -13.5576
            41  C1b C    32.2603  -12.3620
            42  O2a O    33.6697  -12.3620
            43  C1a C    34.3821  -13.5954
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   17  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   24  29 1
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   30  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   35  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
///
ENTRY       D11137                      Drug
NAME        Larotrectinib (USAN/INN)
FORMULA     C21H22F2N6O2
EXACT_MASS  428.1772
MOL_WEIGHT  428.4352
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EX12
            Chemical structure group: DG02923
            Product (DG02923): D11138<JP/US>
EFFICACY    Antineoplastic, Tropomyosin receptor kinase inhibitor
COMMENT     Treatment of TRK positive tumors
TARGET      NTRK [HSA:4914 4915 4916] [KO:K03176 K04360 K05101]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1223403-58-4
            PubChem: 376219061
ATOM        31
            1   C8x C    12.1100  -15.3300
            2   C8y C    12.1100  -16.7300
            3   N5x N    13.3224  -17.4300
            4   C8y C    14.5349  -16.7300
            5   N4y N    14.5349  -15.3300
            6   C8x C    13.3224  -14.6300
            7   C8y C    15.8664  -17.1626
            8   C8x C    16.6893  -16.0300
            9   N5x N    15.8664  -14.8974
            10  N1b N    16.2975  -18.4894
            11  C5a C    17.6975  -18.4894
            12  O5a O    18.3966  -19.7001
            13  N1y N    18.4080  -17.2640
            14  C1x C    19.8100  -17.2996
            15  C1x C    20.2771  -15.9772
            16  C1y C    19.1638  -15.1244
            17  C1x C    18.0086  -15.9196
            18  O1a O    19.1992  -13.7326
            19  N1y N    10.8976  -17.4300
            20  C1y C     9.6374  -16.8688
            21  C1x C     8.7143  -17.8939
            22  C1x C     9.4039  -19.0886
            23  C1x C    10.7532  -18.8019
            24  C8y C     9.3478  -15.5053
            25  C8x C    10.3883  -14.5687
            26  C8y C    10.0974  -13.1993
            27  C8x C     8.7660  -12.7664
            28  C8x C     7.7255  -13.7030
            29  C8y C     8.0164  -15.0724
            30  X   F    11.1132  -12.2853
            31  X   F     7.0057  -15.9824
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20   16  18 1 #Up
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
            27   20  24 1 #Down
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   26  30 1
            35   29  31 1
///
ENTRY       D11138                      Drug
NAME        Larotrectinib sulfate (JAN/USAN);
            Vitrakvi (TN)
FORMULA     C21H22F2N6O2. H2SO4
EXACT_MASS  526.1446
MOL_WEIGHT  526.5137
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX12
            Chemical structure group: DG02923
            Product (DG02923): D11138<JP/US>
EFFICACY    Antineoplastic, Tropomyosin receptor kinase inhibitor
  DISEASE   Solid tumors (NTRK gene fusion-positive) [DS:H02421]
COMMENT     Treatment of TRK positive tumors
TARGET      NTRK [HSA:4914 4915 4916] [KO:K03176 K04360 K05101]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1223405-08-0
            PubChem: 376219062
ATOM        36
            1   C8x C    17.1089  -15.5662
            2   C8y C    17.1089  -16.9686
            3   N5x N    18.3010  -17.6698
            4   C8y C    19.4930  -16.9686
            5   N4y N    19.4930  -15.5662
            6   C8x C    18.3010  -14.8650
            7   C8y C    20.8252  -17.3893
            8   C8x C    21.6666  -16.2674
            9   N5x N    20.8252  -15.1455
            10  N1b N    21.3160  -18.7215
            11  C5a C    22.7184  -18.7215
            12  O5a O    23.4196  -19.9136
            13  N1y N    23.4196  -17.4594
            14  C1x C    24.8219  -17.4595
            15  C1x C    25.3128  -16.1973
            16  C1y C    24.1909  -15.3559
            17  C1x C    22.9989  -16.1272
            18  O1a O    24.1909  -13.9535
            19  N1y N    15.8468  -17.6698
            20  C1y C    14.5847  -17.1088
            21  C1x C    13.6732  -18.1606
            22  C1x C    14.3743  -19.3526
            23  C1x C    15.7066  -19.0721
            24  C8y C    14.3042  -15.7065
            25  C8x C    15.3560  -14.7949
            26  C8y C    15.0755  -13.3926
            27  C8x C    13.7433  -12.9719
            28  C8x C    12.6915  -13.8834
            29  C8y C    12.9720  -15.2858
            30  X   F    16.0572  -12.4810
            31  X   F    11.9202  -16.1973
            32  S4a S    28.4900  -16.8000
            33  O1d O    28.4900  -15.4000
            34  O1d O    28.4900  -18.2000
            35  O1d O    27.0900  -16.8000
            36  O1d O    29.8900  -16.8000
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20   16  18 1 #Up
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  23 1
            27   20  24 1 #Down
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   26  30 1
            35   29  31 1
            36   32  33 2
            37   32  34 2
            38   32  35 1
            39   32  36 1
///
ENTRY       D11139                      Drug
NAME        Savolitinib (USAN/INN)
FORMULA     C17H15N9
EXACT_MASS  345.145
MOL_WEIGHT  345.3613
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cancer
TARGET      MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 1313725-88-0
            PubChem: 376219063
            PDB-CCD: V0L
ATOM        26
            1   C8y C    13.8600  -18.9000
            2   C8x C    13.8600  -20.3000
            3   N5x N    15.0724  -21.0000
            4   C8y C    16.2849  -20.3000
            5   C8y C    16.2849  -18.9000
            6   N5x N    15.0724  -18.2000
            7   N5x N    17.6164  -20.7326
            8   N5x N    18.4393  -19.6000
            9   N4y N    17.6164  -18.4674
            10  C1c C    18.0475  -17.1406
            11  C8y C    19.4269  -16.8474
            12  C8x C    20.3895  -17.9169
            13  N4y N    21.7590  -17.6261
            14  C8y C    22.1918  -16.2947
            15  C8x C    21.2293  -15.2252
            16  C8x C    19.8598  -15.5160
            17  C8x C    22.8914  -18.4492
            18  C8x C    24.0242  -17.6265
            19  N5x N    23.5919  -16.2950
            20  C8y C    12.6476  -18.2000
            21  C8x C    12.5015  -16.8102
            22  N5x N    11.1346  -16.5196
            23  N4y N    10.4358  -17.7298
            24  C8x C    11.3709  -18.7684
            25  C1a C     9.0399  -17.8765
            26  C1a C    17.1211  -16.1115
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   14  19 2
            23    1  20 1
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 1
            28   20  24 2
            29   23  25 1
            30   10  26 1 #Up
///
ENTRY       D11140                      Drug
NAME        Sitravatinib (USAN/INN)
FORMULA     C33H29F2N5O4S
EXACT_MASS  629.1908
MOL_WEIGHT  629.6763
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03045
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      AXL [HSA:558] [KO:K05115]
            MET [HSA:4233] [KO:K05099]
            EPHA1 [HSA:2041] [KO:K05102]
            EPHA2 [HSA:1969] [KO:K05103]
            EPHB1 [HSA:2047] [KO:K05110]
            EPHB2 [HSA:2048] [KO:K05111]
            EPHB4 [HSA:2050] [KO:K05113]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 1123837-84-2
            PubChem: 376219064
ATOM        45
            1   C8x C    18.1300  -13.0900
            2   C8y C    18.1300  -14.4900
            3   C8x C    16.9400  -15.2600
            4   C8y C    15.6100  -14.4900
            5   C8y C    15.6100  -13.0900
            6   C8x C    16.9400  -12.3900
            7   O2a O    14.3500  -12.3900
            8   C8y C    13.1600  -13.0900
            9   C8x C    13.1600  -14.4900
            10  C8x C    11.9000  -15.2600
            11  N5x N    10.7100  -14.4900
            12  C8y C    10.7100  -13.0900
            13  C8y C    11.9000  -12.3900
            14  N1b N    19.3200  -15.2600
            15  C5a C    20.5100  -14.4900
            16  C1z C    21.7000  -15.2600
            17  O5a O    20.5100  -13.0900
            18  C5a C    22.8900  -14.4900
            19  C1x C    22.4000  -16.4500
            20  C1x C    21.0000  -16.4500
            21  N1b N    24.0800  -15.2600
            22  O5a O    22.8900  -13.0900
            23  C8y C    25.2700  -14.4900
            24  C8x C    25.2700  -13.0900
            25  C8x C    26.4600  -12.3900
            26  C8y C    27.7200  -13.0900
            27  C8x C    27.7200  -14.4900
            28  C8x C    26.5300  -15.2600
            29  X   F    28.9100  -12.3900
            30  X   F    14.3971  -15.1893
            31  S2x S    11.6020  -11.0419
            32  C8y C    10.2278  -10.9088
            33  C8x C     9.6765  -12.1745
            34  C8y C     9.5209   -9.7071
            35  C8x C    10.2010   -8.5068
            36  C8x C     9.4913   -7.3000
            37  C8y C     8.0913   -7.3113
            38  C8x C     7.4112   -8.5116
            39  N5x N     8.1209   -9.7183
            40  C1b C     7.3753   -6.0945
            41  N1b N     5.9501   -6.1064
            42  C1b C     5.2327   -4.8877
            43  C1b C     3.8500   -4.8995
            44  O2a O     3.1399   -3.6934
            45  C1a C     1.7500   -3.7054
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   19  20 1
            21   20  16 1
            22   16  19 1
            23   18  21 1
            24   18  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33    4  30 1
            34   13  31 1
            35   31  32 1
            36   32  33 2
            37   12  33 1
            38   32  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   37  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 1
            50   44  45 1
///
ENTRY       D11141                      Drug
NAME        Tucatinib (USAN/INN);
            Tukysa (TN)
FORMULA     C26H24N8O2
EXACT_MASS  480.2022
MOL_WEIGHT  480.5212
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EH03
            Product: D11141<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Breast cancer (HER2 positive) [DS:H00031]
TARGET      ERBB2* (HER2, CD340) [HSA_VAR:2064v1] [HSA:2064] [KO:K05083]
            ERBB3 (HER3) [HSA:2065] [KO:K05084]
  NETWORK   N10009  Tyrosine kinase inhibitor to HER2 overexpression/amplification
METABOLISM  Enzyme: CYP2C8 [HSA:1558]; CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 937263-43-9
            PubChem: 376219065
ATOM        36
            1   C8y C    24.3600  -13.7900
            2   C8y C    24.3600  -15.1900
            3   C8y C    23.1700  -15.8900
            4   N5x N    21.9100  -15.1900
            5   C8x C    21.9100  -13.7900
            6   N5x N    23.1700  -13.0900
            7   C8x C    25.5500  -13.0900
            8   C8x C    26.8100  -13.7900
            9   C8y C    26.8100  -15.1900
            10  C8x C    25.5500  -15.8900
            11  N1b N    28.0000  -15.8900
            12  C2y C    29.1900  -15.1900
            13  O2x O    29.1900  -13.7900
            14  C1x C    30.5200  -13.3000
            15  C1z C    31.3600  -14.4200
            16  N2x N    30.5900  -15.6100
            17  N1b N    23.1700  -17.2900
            18  C1a C    32.0600  -13.2300
            19  C1a C    32.3400  -15.4000
            20  C8y C    24.3853  -17.9851
            21  C8x C    24.3911  -19.3897
            22  C8x C    25.6064  -20.0847
            23  C8y C    26.8159  -19.3797
            24  C8y C    26.8101  -17.9751
            25  C8x C    25.5948  -17.2801
            26  C1a C    28.0131  -17.2740
            27  O2a O    28.0312  -20.0746
            28  C8y C    27.9674  -21.4906
            29  C8x C    26.7728  -22.1638
            30  C8x C    26.7582  -23.5637
            31  N4y N    27.9632  -24.2763
            32  C8y C    29.1578  -23.6032
            33  C8x C    29.1724  -22.2033
            34  N5x N    28.2343  -25.6205
            35  C8x C    29.5964  -25.7781
            36  N5x N    30.1671  -24.5313
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 2
            19    3  17 1
            20   15  18 1
            21   15  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   24  26 1
            30   23  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 2
            38   31  34 1
            39   34  35 2
            40   35  36 1
            41   32  36 2
///
ENTRY       D11142                      Drug
NAME        Angiotensin II acetate (USAN);
            Giapreza (TN)
FORMULA     C50H71N13O12. (C2H4O2)n
REMARK      ATC code: C01CX09
            Product: D11142<US>
EFFICACY    Antihypotensive, Vasoconstrictor, Angiotensin II receptor agonist
TARGET      AGTR1 [HSA:185] [KO:K04166]
            AGTR2 [HSA:186] [KO:K04167]
DBLINKS     CAS: 68521-88-0
            PubChem: 376219066
ATOM        79
            1   C1c C     9.1704  -15.4707
            2   N1b N     8.0503  -14.8407
            3   C5a C     6.8603  -15.4707
            4   C1c C     5.6702  -14.8407
            5   O5a O     6.8603  -16.8708
            6   C1b C     4.4802  -15.4707
            7   N1a N     5.6702  -13.4406
            8   C6a C     3.2901  -14.8407
            9   O6a O     2.1001  -15.4707
            10  O6a O     3.2901  -13.4406
            11  C1b C     9.1704  -16.8708
            12  C1b C    10.3604  -17.5008
            13  C1b C    10.3604  -18.9009
            14  N1b N    11.5505  -19.6009
            15  C2c C    11.5505  -20.9310
            16  N1a N    12.7405  -21.6310
            17  N2a N    10.3604  -21.6310
            18  C1y C    26.9512  -15.4707
            19  N1y N    25.6212  -15.4707
            20  C1x C    25.2011  -16.7308
            21  C1x C    26.3212  -17.5708
            22  C1x C    27.3712  -16.7308
            23  C5a C    24.4311  -14.7707
            24  C1c C    23.3111  -15.4707
            25  N1b N    22.1210  -14.7707
            26  C5a C    21.0010  -15.4707
            27  C1c C    19.8109  -14.7707
            28  N1b N    18.6209  -15.4707
            29  C5a C    17.5008  -14.7707
            30  O5a O    24.4311  -13.4406
            31  C1b C    23.3111  -18.9009
            32  C8y C    24.5011  -19.5309
            33  C8x C    24.6411  -20.8610
            34  N5x N    25.9012  -21.1410
            35  C8x C    26.6012  -20.0209
            36  N4x N    25.6912  -18.9709
            37  O5a O    21.0010  -16.8008
            38  C1c C    19.8109  -12.8105
            39  C1b C    21.0010  -12.1105
            40  C1a C    18.6209  -12.1105
            41  C1a C    21.0010  -10.7804
            42  C1c C    16.3108  -15.4707
            43  O5a O    17.5008  -13.4406
            44  N1b N    15.1207  -14.8407
            45  C5a C    13.9307  -15.4707
            46  C1c C    12.7405  -14.8407
            47  N1b N    11.5505  -15.4707
            48  C5a C    10.3604  -14.8407
            49  O5a O    13.9307  -16.8708
            50  C1c C    12.7405  -12.8805
            51  C1a C    11.5505  -12.2505
            52  C1a C    13.9307  -12.2505
            53  O5a O    10.3604  -13.4406
            54  C1b C    16.3108  -17.2208
            55  C8y C    17.5008  -17.8508
            56  C8x C    17.5008  -19.2509
            57  C8x C    18.6209  -19.9509
            58  C8y C    19.8109  -19.2509
            59  C8x C    19.8109  -17.8508
            60  C8x C    18.6209  -17.2208
            61  O1a O    21.0010  -19.9509
            62  C5a C    28.1413  -14.7707
            63  N1b N    29.3313  -15.4707
            64  C1c C    30.4514  -14.7707
            65  C1b C    31.6414  -15.4707
            66  O5a O    28.1413  -13.4406
            67  C8y C    32.7615  -14.7707
            68  C8x C    33.9515  -15.4707
            69  C8x C    35.1415  -14.7707
            70  C8x C    35.1415  -13.4406
            71  C8x C    33.9515  -12.8105
            72  C8x C    32.7615  -13.4406
            73  C6a C    30.4514  -13.4406
            74  O6a O    31.6414  -12.8105
            75  O6a O    29.3313  -12.8105
            76  C6a C    31.9914  -20.5109
            77  C1a C    33.1815  -21.2110
            78  O6a O    30.8014  -21.2110
            79  O6a O    31.9914  -19.1109
BOND        81
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1 #Up
            28   28  29 1
            29   23  30 2
            30   24  31 1 #Down
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   32  36 1
            37   26  37 2
            38   27  38 1
            39   38  39 1
            40   38  40 1 #Up
            41   39  41 1
            42   29  42 1
            43   29  43 2
            44   42  44 1 #Down
            45   44  45 1
            46   45  46 1
            47   46  47 1 #Up
            48   47  48 1
            49   45  49 2
            50   46  50 1
            51   50  51 1
            52   50  52 1
            53   48  53 2
            54   42  54 1
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   55  60 1
            62   58  61 1
            63    1  48 1 #Down
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   65  67 1
            69   67  68 2
            70   68  69 1
            71   69  70 2
            72   70  71 1
            73   71  72 2
            74   67  72 1
            75   73  74 1
            76   73  75 2
            77   64  73 1 #Down
            78   18  62 1 #Down
            79   76  77 1
            80   76  78 1
            81   76  79 2
BRACKET     1    29.4000  -21.9100   29.4000  -18.3400
            1    35.0000  -18.3400   35.0000  -21.9100
            1  n
  ORIGINAL  1   76  77  78  79
  REPEAT    1 
///
ENTRY       D11143                      Drug
NAME        Adimlecleucel (USAN)
EFFICACY    Antiviral
COMMENT     Treatment of cytomegalovirs viremia or disease
DBLINKS     PubChem: 376219067
///
ENTRY       D11144                      Drug
NAME        Axicabtagene ciloleucel (USAN);
            Yescarta (TN)
REMARK      ATC code: L01XX70
            Product: D11144<US>
EFFICACY    Antineoplastic, Anti-CD19 CAR-T cell
  DISEASE   Large B-cell lymphoma
COMMENT     Cellular therapy product
TARGET      CD19 [HSA:930] [KO:K06465]
INTERACTION  
DBLINKS     PubChem: 376219068
///
ENTRY       D11145                      Drug
NAME        Rivogenlecleucel (USAN)
EFFICACY    Antineoplastic
DBLINKS     PubChem: 376219069
///
ENTRY       D11146                      Drug
NAME        Tabelecleucel (USAN)
EFFICACY    Immunomodulator
DBLINKS     PubChem: 376219070
///
ENTRY       D11147                      Drug
NAME        Azeliragon (USAN/INN)
FORMULA     C32H38ClN3O2
EXACT_MASS  531.2653
MOL_WEIGHT  532.116
EFFICACY    Dementia therapeutic agent
COMMENT     Treatment of mild to moderate Alzheimer's disease
DBLINKS     CAS: 603148-36-3
            PubChem: 376219071
ATOM        38
            1   C8y C    21.2800  -14.7700
            2   C8x C    21.2800  -13.3700
            3   C8x C    22.4700  -12.6700
            4   C8y C    23.7300  -13.3700
            5   C8x C    23.7300  -14.7700
            6   C8x C    22.4700  -15.4700
            7   O2a O    24.9200  -12.6700
            8   C8y C    26.1100  -13.3700
            9   C8x C    27.3000  -12.6700
            10  C8x C    28.5600  -13.3700
            11  C8y C    28.5600  -14.7700
            12  C8x C    27.3700  -15.4700
            13  C8x C    26.1100  -14.7700
            14  X   Cl   29.7500  -15.4700
            15  N4y N    20.0900  -15.4700
            16  C8y C    20.5100  -16.8000
            17  N5x N    19.3900  -17.6400
            18  C8y C    18.2000  -16.8000
            19  C8x C    18.6900  -15.4700
            20  C8y C    14.5600  -18.9000
            21  C8x C    14.5600  -17.5000
            22  C8x C    15.7500  -16.8000
            23  C8y C    17.0100  -17.5000
            24  C8x C    17.0100  -18.9000
            25  C8x C    15.7500  -19.6000
            26  C1b C    21.7000  -17.5000
            27  C1b C    22.8900  -16.8000
            28  C1b C    24.0800  -17.5000
            29  C1a C    25.2700  -16.8000
            30  O2a O    13.3700  -19.6000
            31  C1b C    12.1800  -18.9000
            32  C1b C    10.9900  -19.6000
            33  C1b C     9.8000  -18.9000
            34  N1c N     8.6100  -19.6000
            35  C1b C     7.4200  -18.9000
            36  C1b C     8.6100  -21.0000
            37  C1a C     6.2300  -19.6000
            38  C1a C     7.4200  -21.7700
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  18 1
            29   26  27 1
            30   26  16 1
            31   27  28 1
            32   28  29 1
            33   20  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   34  36 1
            40   35  37 1
            41   36  38 1
///
ENTRY       D11148                      Drug
NAME        Berzosertib (USAN/INN)
FORMULA     C24H25N5O3S
EXACT_MASS  463.1678
MOL_WEIGHT  463.552
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
COMMENT     Treatment of solid tumors
TARGET      ATR [HSA:545] [KO:K06640]
DBLINKS     CAS: 1232416-25-9
            PubChem: 376219072
ATOM        33
            1   C8x C    16.8700  -17.5000
            2   C8y C    16.8700  -18.9000
            3   C8x C    18.0600  -19.6000
            4   C8x C    19.3200  -18.9000
            5   C8y C    19.3200  -17.5000
            6   C8x C    18.0600  -16.8000
            7   S4a S    15.6800  -19.6000
            8   C1c C    14.4900  -18.9000
            9   C1a C    13.3000  -19.6000
            10  C1a C    14.4900  -17.5000
            11  O3c O    14.7000  -20.5800
            12  O3c O    16.6600  -20.5800
            13  C8y C    20.5100  -16.8000
            14  N5x N    21.7000  -17.5000
            15  C8y C    22.9600  -16.8000
            16  C8y C    22.9600  -15.4000
            17  N5x N    21.7700  -14.7000
            18  C8x C    20.5100  -15.4000
            19  N1a N    24.1500  -14.7000
            20  C8y C    24.1500  -17.5000
            21  C8x C    24.6400  -18.8300
            22  C8y C    26.0400  -18.8300
            23  N5x N    26.4600  -17.5000
            24  O2x O    25.2700  -16.6600
            25  C8y C    27.2300  -19.5300
            26  C8x C    27.2300  -20.9300
            27  C8x C    28.4200  -21.6300
            28  C8y C    29.6800  -20.9300
            29  C8x C    29.6800  -19.5300
            30  C8x C    28.4200  -18.8300
            31  C1b C    30.8700  -21.6300
            32  N1b N    32.1300  -20.9300
            33  C1a C    33.3200  -21.7000
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 2
            12    7  12 2
            13    5  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   15  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   25  22 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
///
ENTRY       D11149                      Drug
NAME        Brexanolone (USAN/INN);
            Zulresso (TN)
FORMULA     C21H34O2
EXACT_MASS  318.2559
MOL_WEIGHT  318.4935
REMARK      Same as: C13712
            Product: D11149<US>
EFFICACY    Antidepressant, Antiepileptic, GABA-A receptor modulator
COMMENT     Treatment of refractory status epilepticus, postpartum depression (PPD)
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 516-54-1
            PubChem: 376219073
            ChEBI: 50169
ATOM        23
            1   C1y C    19.7966  -17.1290
            2   C1y C    18.5330  -16.4972
            3   C1y C    20.9198  -16.4972
            4   C1x C    19.7966  -18.5330
            5   C1z C    17.4098  -17.1290
            6   C1x C    18.5330  -15.0932
            7   C1z C    20.9198  -15.0932
            8   C1x C    23.3066  -16.4972
            9   C1x C    18.6032  -19.1648
            10  C1y C    17.4098  -18.5330
            11  C1x C    16.2164  -16.4972
            12  C1a C    17.4096  -15.5846
            13  C1x C    19.7264  -14.4614
            14  C1y C    22.1132  -14.3912
            15  C1x C    23.3066  -15.0932
            16  C1x C    16.2164  -19.1648
            17  C1x C    15.0932  -17.1290
            18  C5a C    22.1132  -13.0574
            19  C1y C    15.0932  -18.5330
            20  C1a C    23.3066  -12.4256
            21  C1a C    20.9198  -13.7594
            22  O1a O    13.8998  -19.1648
            23  O5a O    20.9900  -12.4256
BOND        26
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     5  12 1 #Up
            6     6  13 1
            7     7  14 1
            8     8  15 1
            9    10  16 1
            10   11  17 1
            11   14  18 1 #Up
            12   16  19 1
            13   18  20 1
            14    7  13 1
            15    9  10 1
            16   14  15 1
            17   17  19 1
            18    7  21 1 #Up
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22    2   5 1
            23    2   6 1
            24   19  22 1 #Down
            25    3   7 1
            26   18  23 2
///
ENTRY       D11150                      Drug
NAME        Cenobamate (USAN/INN);
            Xcopri (TN)
FORMULA     C10H10ClN5O2
EXACT_MASS  267.0523
MOL_WEIGHT  267.6717
CLASS       Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG02855  CYP2E1 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      ATC code: N03AX25
            Product: D11150<US>
EFFICACY    Analgesic, Antiepileptic
COMMENT     Treatment of partial-onset seizures
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
            SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
METABOLISM  Enzyme: UGT2B7 [HSA:7364], CYP2E1 [HSA:1571], CYP2A6 [HSA:1548], CYP2B6 [HSA:1555]; UGT2B4 [HSA:7363], CYP2C19 [HSA:1557], CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 913088-80-9
            PubChem: 376219074
ATOM        18
            1   C8x C    10.6400  -26.0400
            2   C8x C    10.6400  -27.4400
            3   C8x C    11.8524  -28.1400
            4   C8y C    13.0649  -27.4400
            5   C8y C    13.0649  -26.0400
            6   C8x C    11.8524  -25.3400
            7   X   Cl   14.2960  -28.1510
            8   C1c C    14.2960  -25.3290
            9   O7a O    15.5012  -26.0247
            10  C1b C    14.2957  -23.9401
            11  C7a C    16.6835  -25.3419
            12  N1a N    17.8775  -26.0312
            13  O6a O    16.6835  -23.9402
            14  N4y N    13.0714  -23.2334
            15  N5x N    13.0557  -21.8404
            16  C8x C    11.7275  -21.4260
            17  N5x N    10.9229  -22.5612
            18  N5x N    11.7539  -23.6772
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     8   9 1 #Down
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   14  18 1
///
ENTRY       D11151                      Drug
NAME        Crenigacestat (USAN/INN)
FORMULA     C22H23F3N4O4
EXACT_MASS  464.1671
MOL_WEIGHT  464.4376
EFFICACY    Antineoplastic
TARGET      NOTCH1 [HSA:4851] [KO:K02599]
            PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 1421438-81-4
            PubChem: 376219075
ATOM        33
            1   C1y C    51.1700  -18.6900
            2   C5x C    52.3600  -19.3200
            3   N1y N    53.6900  -18.7600
            4   C8y C    53.9700  -17.3600
            5   C8y C    50.8200  -17.2900
            6   C8y C    53.1300  -16.2400
            7   C8y C    51.7300  -16.2400
            8   N5x N    55.3700  -17.2200
            9   C8x C    55.9300  -15.8900
            10  C8x C    55.0900  -14.7700
            11  C8x C    53.6900  -14.9800
            12  C8x C    51.2400  -14.9100
            13  C8x C    49.9100  -14.6300
            14  C8x C    49.0000  -15.6800
            15  C8x C    49.4200  -17.0100
            16  O5x O    52.3600  -20.7200
            17  C1b C    54.8800  -19.4600
            18  C1b C    56.0700  -18.7600
            19  O1a O    57.2600  -19.4600
            20  C5a C    48.7900  -18.6900
            21  N1b N    49.9800  -19.3900
            22  C1c C    47.6000  -19.3900
            23  O5a O    48.7900  -17.2900
            24  N1b N    46.4100  -18.6900
            25  C5a C    45.2200  -19.3900
            26  C1b C    44.0300  -18.6900
            27  O5a O    45.2200  -20.7900
            28  C1b C    42.8400  -19.3900
            29  C1d C    41.6500  -18.6900
            30  C1a C    47.6000  -20.7900
            31  X   F    40.4376  -17.9900
            32  X   F    42.3500  -17.4776
            33  X   F    40.9500  -19.9024
BOND        35
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    2  16 2
            19    3  17 1
            20   17  18 1
            21   18  19 1
            22   20  21 1
            23    1  21 1 #Up
            24   20  22 1
            25   20  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   22  30 1 #Down
            33   29  31 1
            34   29  32 1
            35   29  33 1
///
ENTRY       D11152                      Drug
NAME        Deudextromethorphan (USAN/INN)
FORMULA     C18H25NO
EXACT_MASS  277.2313
MOL_WEIGHT  271.3972
REMARK      Chemical structure group: DG02926
EFFICACY    Antidepressant, Antipsychotic
COMMENT     Treatment of psychiatric and neurological disorders
DBLINKS     CAS: 1079043-55-2
            PubChem: 376219076
ATOM        20
            1   C1z C    17.9392  -16.8180
            2   C8y C    17.9392  -15.4866
            3   C1y C    19.0604  -17.5188
            4   C1x C    18.8502  -15.9071
            5   C1x C    16.7480  -17.5188
            6   C8y C    19.0604  -14.8559
            7   C8x C    16.7480  -14.8559
            8   C1y C    20.2517  -16.8180
            9   C1x C    19.0604  -18.8502
            10  C1x C    21.3729  -15.9071
            11  C1x C    16.7480  -18.8502
            12  C1x C    20.2517  -15.4866
            13  C8x C    19.0604  -13.5245
            14  C8y C    16.7480  -13.5245
            15  N1y N    21.3729  -17.5188
            16  C1x C    17.9392  -19.5510
            17  C8x C    17.9392  -12.8238
            18  O2a O    15.6268  -12.8238
            19  C1a C    22.8445  -17.5188
            20  C1a C    14.4355  -13.4544
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20    8  12 1
            21   10  15 1
            22   11  16 1
            23   14  17 1
///
ENTRY       D11153                      Drug
NAME        Deudextromethorphan hydrobromide (USAN);
            Deudextromethorphan hydrobromide monohydrate
FORMULA     C18H25NO. HBr. H2O
EXACT_MASS  375.168
MOL_WEIGHT  370.3244
REMARK      Chemical structure group: DG02926
EFFICACY    Antidepressant, Antipsychotic
COMMENT     Treatment of psychiatric and neurological disorders
DBLINKS     CAS: 1373497-18-7
            PubChem: 376219077
ATOM        22
            1   C1z C    17.8642  -17.0936
            2   C8y C    17.8642  -15.7625
            3   C1y C    18.9851  -17.7942
            4   C1x C    18.7749  -16.1829
            5   C1x C    16.6733  -17.7942
            6   C8y C    18.9851  -15.1320
            7   C8x C    16.6733  -15.1320
            8   C1y C    20.1761  -17.0936
            9   C1x C    18.9851  -19.1252
            10  C1x C    21.2969  -16.1829
            11  C1x C    16.6733  -19.1252
            12  C1x C    20.1761  -15.7625
            13  C8x C    18.9851  -13.8010
            14  C8y C    16.6733  -13.8010
            15  N1y N    21.2969  -17.7942
            16  C1x C    17.8642  -19.8258
            17  C8x C    17.8642  -13.1004
            18  O2a O    15.5524  -13.1004
            19  C1a C    22.7681  -17.7942
            20  C1a C    14.3614  -13.7309
            21  X   Br   25.2700  -13.5100
            22  O0  O    25.8300  -15.3300
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20    8  12 1
            21   10  15 1
            22   11  16 1
            23   14  17 1
///
ENTRY       D11154                      Drug
NAME        Diroximel fumarate (USAN/INN);
            Vumerity (TN)
FORMULA     C11H13NO6
EXACT_MASS  255.0743
MOL_WEIGHT  255.224
REMARK      ATC code: L04AX09
            Product: D11154<US>
EFFICACY    Immunomodulator
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Treatment of multiple sclerosis
INTERACTION  
DBLINKS     PubChem: 376219078
ATOM        18
            1   C5x C     6.7095  -20.1430
            2   C1x C     7.1227  -21.4806
            3   C1x C     8.5225  -21.5011
            4   C5x C     8.9746  -20.1761
            5   N1y N     7.8541  -19.3367
            6   O5x O    10.3033  -19.7656
            7   O5x O     5.3991  -19.6961
            8   C1b C     7.8749  -17.9204
            9   C1b C     9.0708  -17.2529
            10  O7a O    10.2794  -17.9744
            11  C7a C    11.5033  -17.2914
            12  C2b C    12.6875  -17.9986
            13  O6a O    11.4538  -15.8907
            14  C2b C    13.9003  -17.3218
            15  C7a C    15.1095  -18.0441
            16  O7a O    16.3333  -17.3615
            17  O6a O    15.0885  -19.4596
            18  C1a C    17.5173  -18.0688
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     1   7 2
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 2
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   16  18 1
///
ENTRY       D11155                      Drug
NAME        Eleclazine (USAN/INN)
FORMULA     C21H16F3N3O3
EXACT_MASS  415.1144
MOL_WEIGHT  415.3653
EFFICACY    Antiarrhythmic, Anti-ischemic, Sodium channel blocker
TARGET      SCN1A [HSA:6323] [KO:K04833]
            SCN2A [HSA:6326] [KO:K04834]
            SCN3A [HSA:6328] [KO:K04836]
            SCN4A [HSA:6329] [KO:K04837]
            SCN5A [HSA:6331] [KO:K04838]
            SCN8A [HSA:6334] [KO:K04840]
            SCN9A [HSA:6335] [KO:K04841]
            SCN10A [HSA:6336] [KO:K04842]
            SCN11A [HSA:11280] [KO:K04843]
DBLINKS     CAS: 1443211-72-0
            PubChem: 376219079
ATOM        30
            1   C8y C    19.5300  -14.9100
            2   C5x C    20.7900  -15.5400
            3   N1y N    22.0500  -14.9800
            4   C1x C    22.4000  -13.6500
            5   C8y C    19.3200  -13.5100
            6   C1x C    21.6300  -12.4600
            7   O2x O    20.1600  -12.4600
            8   O5x O    20.7900  -16.9400
            9   C8x C    18.4800  -15.8200
            10  C8y C    17.1500  -15.3300
            11  C8x C    16.9400  -14.0000
            12  C8x C    17.9900  -13.0900
            13  C8y C    16.1000  -16.3100
            14  C8x C    16.3800  -17.7100
            15  C8x C    15.3300  -18.6200
            16  C8y C    14.0000  -18.1300
            17  C8x C    13.7200  -16.7300
            18  C8x C    14.7700  -15.8200
            19  O2a O    12.9500  -19.0400
            20  C1d C    11.6200  -18.6200
            21  X   F    10.2900  -18.2700
            22  X   F    11.2700  -19.9500
            23  X   F    11.9700  -17.2900
            24  C1b C    23.2400  -15.6800
            25  C8y C    24.4300  -14.9800
            26  N5x N    24.4300  -13.5800
            27  C8x C    25.6200  -12.8800
            28  C8x C    26.9500  -13.5800
            29  C8x C    26.8800  -14.9800
            30  N5x N    25.6200  -15.6800
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     2   8 2
            9     1   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    5  12 2
            14   10  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
            25   20  23 1
            26   24  25 1
            27   24   3 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
///
ENTRY       D11156                      Drug
NAME        Funapide (USAN/INN)
FORMULA     C22H14F3NO5
EXACT_MASS  429.0824
MOL_WEIGHT  429.3455
EFFICACY    Analgesic, Sodium channel blocker
COMMENT     Treatment of neuropathic pain
TARGET      SCN9A [HSA:6335] [KO:K04841]
DBLINKS     CAS: 1259933-16-8
            PubChem: 376219080
ATOM        31
            1   C8y C    23.4500  -16.1700
            2   C8y C    23.4500  -17.5700
            3   C8x C    24.6400  -18.2700
            4   C8x C    25.9000  -17.5700
            5   C8x C    25.9000  -16.1700
            6   C8x C    24.6400  -15.4700
            7   C1z C    22.1200  -15.7500
            8   C5x C    21.2800  -16.8700
            9   N1y N    22.1200  -17.9900
            10  C8y C    20.7900  -13.9300
            11  C8y C    20.7900  -15.3300
            12  C1x C    22.9600  -14.6300
            13  O2x O    22.1200  -13.5100
            14  O5x O    19.8800  -16.8700
            15  C1b C    22.1200  -19.3900
            16  C8y C    20.9076  -20.0900
            17  O2x O    19.7808  -19.2905
            18  C8y C    18.6762  -20.1168
            19  C8x C    19.1207  -21.4227
            20  C8x C    20.5001  -21.4034
            21  C1d C    17.3442  -19.7044
            22  C8x C    19.5776  -13.2300
            23  C8y C    18.3651  -13.9300
            24  C8y C    18.3651  -15.3300
            25  C8x C    19.5776  -16.0300
            26  O2x O    17.0336  -13.4974
            27  C1x C    16.2107  -14.6300
            28  O2x O    17.0336  -15.7626
            29  X   F    15.9919  -19.3420
            30  X   F    18.0442  -18.4919
            31  X   F    16.6442  -20.9168
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11   10  11 1
            12    7  11 1 #Down
            13    7  12 1 #Up
            14   12  13 1
            15   10  13 1
            16    8  14 2
            17    9  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   16  20 2
            24   18  21 1
            25   10  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   11  25 2
            30   23  26 1
            31   26  27 1
            32   27  28 1
            33   24  28 1
            34   21  29 1
            35   21  30 1
            36   21  31 1
///
ENTRY       D11157                      Drug
NAME        Landipirdine (USAN/INN)
FORMULA     C18H19FN2O3S
EXACT_MASS  362.11
MOL_WEIGHT  362.4185
EFFICACY    Antiparkinsonian, Dementia therapeutic agent
COMMENT     Treatment of Alzheimer's disease and Parkinson's disease
DBLINKS     CAS: 1000308-25-7
            PubChem: 376219081
ATOM        25
            1   C8y C    16.3800  -17.8500
            2   C8x C    16.3800  -16.4500
            3   C8x C    15.1900  -15.7500
            4   C8y C    13.9300  -16.4500
            5   C8x C    13.9300  -17.8500
            6   C8y C    15.1900  -18.5500
            7   S4a S    12.7400  -15.7500
            8   C8y C    11.5500  -16.4500
            9   C8x C    10.3600  -15.7500
            10  C8x C     9.1000  -16.4500
            11  C8x C     9.1000  -17.8500
            12  C8y C    10.2900  -18.5500
            13  C8x C    11.5500  -17.8500
            14  C1x C    15.1900  -19.9500
            15  C1x C    16.3800  -20.6500
            16  C1x C    17.5700  -19.9500
            17  C1y C    17.5700  -18.5500
            18  C1b C    18.7600  -17.8500
            19  N1b N    19.9500  -18.5500
            20  C5a C    21.1400  -17.8500
            21  N1a N    22.3300  -18.5500
            22  O5a O    21.1400  -16.4500
            23  O3c O    13.7200  -14.7700
            24  O3c O    11.7600  -14.7700
            25  X   F    10.2900  -19.9500
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19    1  17 1
            20   17  18 1 #Down
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25    7  23 2
            26    7  24 2
            27   12  25 1
///
ENTRY       D11158                      Drug
NAME        Leniolisib (USAN/INN)
FORMULA     C21H25F3N6O2
EXACT_MASS  450.1991
MOL_WEIGHT  450.4574
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG02927
EFFICACY    Immunomodulator, Phosphatidylinositol 3-kinase inhibitor
COMMENT     Treatment of APDS, lymphadenopathy and immunodeficiency
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
DBLINKS     CAS: 1354690-24-6
            PubChem: 376219082
            PDB-CCD: 9NQ
ATOM        32
            1   C8y C    15.6100  -13.7200
            2   C8y C    15.6100  -12.3200
            3   N5x N    14.4200  -11.6200
            4   C8x C    13.1600  -12.3200
            5   N5x N    13.1600  -13.7200
            6   C8y C    14.4200  -14.4200
            7   C1x C    16.8000  -14.4200
            8   N1y N    18.0600  -13.7200
            9   C1x C    18.0600  -12.3200
            10  C1x C    16.8000  -11.6200
            11  C8y C    19.2500  -14.4200
            12  C8x C    19.2500  -15.8200
            13  N5x N    20.5100  -16.5200
            14  C8y C    21.7000  -15.8200
            15  C8y C    21.7000  -14.4200
            16  C8x C    20.5100  -13.7200
            17  O2a O    22.8900  -16.5200
            18  C1a C    24.0800  -15.8200
            19  C1d C    22.8900  -13.7200
            20  X   F    24.1500  -13.0200
            21  X   F    23.5900  -14.9100
            22  X   F    22.1900  -12.5300
            23  N1b N    14.4200  -15.8200
            24  C1y C    15.6100  -16.5200
            25  C1x C    15.1900  -17.8500
            26  N1y N    16.3100  -18.6900
            27  C1x C    17.4300  -17.8500
            28  C1x C    17.0100  -16.5200
            29  C5a C    16.3100  -20.0900
            30  C1b C    17.5000  -20.7900
            31  O5a O    15.1200  -20.7900
            32  C1a C    18.6900  -20.0900
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   14  17 1
            20   17  18 1
            21   15  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25    6  23 1
            26   24  23 1 #Up
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   26  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
///
ENTRY       D11159                      Drug
NAME        Leniolisib phosphate (USAN)
FORMULA     C21H25F3N6O2. H3PO4
EXACT_MASS  548.176
MOL_WEIGHT  548.4526
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG02927
EFFICACY    Immunomodulator, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
DBLINKS     CAS: 1354691-97-6
            PubChem: 376219083
ATOM        37
            1   C8y C    15.6199  -13.7287
            2   C8y C    15.6199  -12.3278
            3   N5x N    14.4291  -11.6273
            4   C8x C    13.1683  -12.3278
            5   N5x N    13.1683  -13.7287
            6   C8y C    14.4291  -14.4291
            7   C1x C    16.8106  -14.4291
            8   N1y N    18.0714  -13.7287
            9   C1x C    18.0714  -12.3278
            10  C1x C    16.8106  -11.6273
            11  C8y C    19.2622  -14.4291
            12  C8x C    19.2622  -15.8300
            13  N5x N    20.5230  -16.5304
            14  C8y C    21.7137  -15.8300
            15  C8y C    21.7137  -14.4291
            16  C8x C    20.5230  -13.7287
            17  O2a O    22.9045  -16.5304
            18  C1a C    24.0952  -15.8300
            19  C1d C    22.9045  -13.7287
            20  X   F    24.1653  -13.0282
            21  X   F    23.6049  -14.9194
            22  X   F    22.2040  -12.5379
            23  N1b N    14.4291  -15.8300
            24  C1y C    15.6199  -16.5304
            25  C1x C    15.1996  -17.8613
            26  N1y N    16.3203  -18.7018
            27  C1x C    17.4410  -17.8613
            28  C1x C    17.0208  -16.5304
            29  C5a C    16.3203  -20.1027
            30  C1b C    17.5111  -20.8031
            31  O5a O    15.1296  -20.8031
            32  C1a C    18.7018  -20.1027
            33  P1b P    24.6400  -20.0200
            34  O1c O    24.6400  -18.6200
            35  O1c O    23.2400  -20.0200
            36  O1c O    26.0400  -20.0200
            37  O1c O    24.6400  -21.4200
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   14  17 1
            20   17  18 1
            21   15  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25    6  23 1
            26   24  23 1 #Up
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   26  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   33  34 2
            37   33  35 1
            38   33  36 1
            39   33  37 1
///
ENTRY       D11160                      Drug
NAME        Caplacizumab (USAN/INN);
            Caplacizumab (genetical recombination) (JAN);
            Caplacizumab-yhdp;
            Cablivi (TN)
FORMULA     C1213H1891N357O380S10
EXACT_MASS  27858.6828
MOL_WEIGHT  27875.8075
SEQUENCE    EVQLVESGGG LVQPGGSLRL SCAASGRTFS YNPMGWFRQA PGKGRELVAA ISRTGGSTYY
            PDSVEGRFTI SRDNAKRMVY LQMNSLRAED TAVYYCAAAG VRAEDGRVRT LPSEYTFWGQ
            GTQVTVSSAA AEVQLVESGG GLVQPGGSLR LSCAASGRTF SYNPMGWFRQ APGKGRELVA
            AISRTGGSTY YPDSVEGRFT ISRDNAKRMV YLQMNSLRAE DTAVYYCAAA GVRAEDGRVR
            TLPSEYTFWG QGTQVTVSS
            (Disulfide bridge: 22-96, 153-227)
  TYPE      Peptide
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
REMARK      ATC code: B01AX07
            Product: D11160<US>
EFFICACY    Platelet aggregation inhibitor, Anti-vWF antibody
  DISEASE   Acquired thrombotic thrombocytopenic purpura [DS:H00225]
COMMENT     Monoclonal antibody
            Treatment of thrombotic thrombocytopenic purpura, thrombosis
TARGET      VWF [HSA:7450] [KO:K03900]
INTERACTION  
DBLINKS     CAS: 915810-67-2
            PubChem: 376219084
///
ENTRY       D11161                      Drug
NAME        Atesidorsen (USAN/INN)
FORMULA     C230H321N64O124P19S19
EXACT_MASS  7159.0488
MOL_WEIGHT  7164.1006
EFFICACY    Growth hormone receptor antagonist
COMMENT     Antisense oligonucleotide
            Treatment of acromegaly
TARGET      GHR [HSA:2690] [KO:K05080] (mRNA)
DBLINKS     CAS: 872063-57-5
            PubChem: 376219085
///
ENTRY       D11162                      Drug
NAME        Atesidorsen sodium (USNA)
FORMULA     C230H302N64O124P19S19. Na19
EXACT_MASS  7576.7057
MOL_WEIGHT  7581.7554
EFFICACY    Growth hormone receptor antagonist
TARGET      GHR [HSA:2690] [KO:K05080] (mRNA)
DBLINKS     CAS: 1826859-79-3
            PubChem: 376219086
///
ENTRY       D11163                      Drug
NAME        Cobomarsen (USAN/INN)
FORMULA     C148H177N52O77P13S13
EXACT_MASS  4732.4491
MOL_WEIGHT  4735.7951
EFFICACY    Antineoplastic, microRNA inhibitor
COMMENT     Treatment of hematologic malignancies
TARGET      MIR155 [HSA:406947] [KO:K17009]
DBLINKS     CAS: 1848257-52-2
            PubChem: 376219087
///
ENTRY       D11164                      Drug
NAME        Cobomarsen sodium (USAN)
FORMULA     C148H164N52O77P13S13. Na13
EXACT_MASS  5018.2144
MOL_WEIGHT  5021.5589
EFFICACY    Antineoplastic, microRNA inhibitor
COMMENT     Treatment of hematologic malignancies
TARGET      MIR155 [HSA:406947] [KO:K17009]
DBLINKS     CAS: 1848257-85-1
            PubChem: 376219088
///
ENTRY       D11165                      Drug
NAME        Prexigebersen (USAN/INN)
FORMULA     C177H224N63O110P17
EXACT_MASS  5517.941
MOL_WEIGHT  5520.5825
EFFICACY    Antineoplastic
COMMENT     Antisense oligonucleotide
            Treatment of hematological malignancies, inflammation, and auto-immune diseases
TARGET      GRB2 [HSA:2885] [KO:K04364] (mRNA)
DBLINKS     CAS: 202484-91-1
            PubChem: 376219089
///
ENTRY       D11166                      Drug
NAME        Temavirsen (USAN/INN)
FORMULA     C295H429N78O146P19S17
EXACT_MASS  8531.8809
MOL_WEIGHT  8537.6042
EFFICACY    Antiviral
COMMENT     Treatment of chronic Hepatitis C infection
DBLINKS     CAS: 1637599-57-5
            PubChem: 376219090
///
ENTRY       D11167                      Drug
NAME        Temavirsen sodium (USAN)
FORMULA     C295H410N78O146P19S17. Na19
EXACT_MASS  8949.5379
MOL_WEIGHT  8955.259
EFFICACY    Antiviral
COMMENT     Treatment of chronic hepatitis C infection
DBLINKS     CAS: 1844874-96-9
            PubChem: 376219091
///
ENTRY       D11168                      Drug
NAME        Biropepimut-S (USAN)
EFFICACY    Antineoplastic, Immunostimulant
COMMENT     Treatment of head and neck squamous cell carcinoma and multiple myeloma
DBLINKS     CAS: 911338-45-9
            PubChem: 376219092
///
ENTRY       D11169                      Drug
NAME        Lumateperone (USAN/INN)
FORMULA     C24H28FN3O
EXACT_MASS  393.2216
MOL_WEIGHT  393.497
REMARK      ATC code: N05AD10
            Chemical structure group: DG02937
            Product (DG02937): D11170<US>
EFFICACY    Antipsychotic
COMMENT     Treatment of schizophrenia, bipolar disorder and behavioral and sleep disturbances
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 313368-91-1
            PubChem: 376219093
            PDB-CCD: 92S
ATOM        29
            1   C8x C    13.1254  -16.5465
            2   C8y C    13.1254  -17.9428
            3   C8x C    14.3122  -18.6410
            4   C8x C    15.5689  -17.9428
            5   C8y C    15.5689  -16.5465
            6   C8x C    14.3122  -15.8484
            7   C5a C    16.7558  -15.8484
            8   C1b C    18.0125  -16.5465
            9   C1b C    19.1993  -15.8484
            10  C1b C    20.3862  -16.5465
            11  N1y N    21.5731  -15.8484
            12  C1x C    22.8298  -16.5465
            13  C1y C    24.0166  -15.8484
            14  C1y C    24.0166  -14.4521
            15  C1x C    22.8298  -13.7539
            16  C1x C    21.5731  -14.4521
            17  X   F    11.9385  -18.6410
            18  O5a O    16.7558  -14.4521
            19  C8y C    25.3446  -16.2799
            20  C8y C    26.1654  -15.1502
            21  N1y N    25.3446  -14.0206
            22  C8y C    27.5577  -15.1439
            23  N1y N    28.1971  -13.9349
            24  C1x C    27.4464  -12.6653
            25  C1x C    26.1241  -12.6716
            26  C8x C    26.0541  -17.5588
            27  C8x C    27.4464  -17.5652
            28  C8x C    28.1971  -16.3655
            29  C1a C    29.5368  -13.8359
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    2  17 1
            19    7  18 2
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   14  21 1
            24   20  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29   19  26 2
            30   26  27 1
            31   27  28 2
            32   28  22 1
            33   23  29 1
///
ENTRY       D11170                      Drug
NAME        Lumateperone tosylate (USAN);
            Caplyta (TN)
FORMULA     C24H28FN3O. C7H8O3S
EXACT_MASS  565.2411
MOL_WEIGHT  565.6986
REMARK      ATC code: N05AD10
            Chemical structure group: DG02937
            Product (DG02937): D11170<US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I or II disorder [DS:H01653]
COMMENT     Treatment of schizophrenia, bipolar disorder and behavioral and sleep disturbances
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
INTERACTION  
DBLINKS     CAS: 1187020-80-9
            PubChem: 376219094
ATOM        40
            1   C8x C     3.9844  -16.7214
            2   C8y C     3.9844  -18.1207
            3   C8x C     5.1739  -18.8204
            4   C8x C     6.4332  -18.1207
            5   C8y C     6.4332  -16.7214
            6   C8x C     5.1739  -16.0218
            7   C5a C     7.6226  -16.0218
            8   C1b C     8.8820  -16.7214
            9   C1b C    10.0714  -16.0218
            10  C1b C    11.2608  -16.7214
            11  N1y N    12.4502  -16.0218
            12  C1x C    13.7096  -16.7214
            13  C1y C    14.8990  -16.0218
            14  C1y C    14.8990  -14.6225
            15  C1x C    13.7096  -13.9228
            16  C1x C    12.4502  -14.6225
            17  X   F     2.7950  -18.8204
            18  O5a O     7.6226  -14.6225
            19  C8y C    16.2283  -16.4416
            20  C8y C    16.9979  -15.3221
            21  N1y N    16.2283  -14.2027
            22  C8y C    18.3972  -15.3221
            23  N1y N    19.0269  -14.1327
            24  C1x C    18.3272  -12.8734
            25  C1x C    16.9979  -12.8734
            26  C8x C    16.9280  -17.7709
            27  C8x C    18.3272  -17.7709
            28  C8x C    19.0269  -16.5815
            29  C1a C    20.3562  -13.9928
            30  C8x C    23.8700  -16.0300
            31  C8x C    23.8700  -17.4300
            32  C8y C    25.0824  -18.1300
            33  C8x C    26.2949  -17.4300
            34  C8x C    26.2949  -16.0300
            35  C8y C    25.0824  -15.3300
            36  C1a C    25.0824  -19.5298
            37  S4a S    25.0824  -13.9302
            38  O1d O    23.6824  -13.9302
            39  O1d O    26.4824  -13.9302
            40  O1d O    25.0824  -12.5302
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    2  17 1
            19    7  18 2
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   14  21 1
            24   20  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   21  25 1
            29   19  26 2
            30   26  27 1
            31   27  28 2
            32   28  22 1
            33   23  29 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   32  36 1
            41   35  37 1
            42   37  38 2
            43   37  39 2
            44   37  40 1
///
ENTRY       D11171                      Drug
NAME        Mardepodect (USAN/INN)
FORMULA     C25H20N4O
EXACT_MASS  392.1637
MOL_WEIGHT  392.4525
EFFICACY    Neuroprotectant, Phosphodiesterase inhibitor
COMMENT     Treatment of Huntington's disease
TARGET      PDE10A [HSA:10846] [KO:K18438]
DBLINKS     CAS: 898562-94-2
            PubChem: 376219095
            PDB-CCD: PF9
ATOM        30
            1   N5x N    10.9900  -12.6700
            2   C8x C    10.9900  -14.0700
            3   C8x C    12.1800  -14.7700
            4   C8y C    13.4400  -14.0700
            5   C8x C    13.4400  -12.6700
            6   C8x C    12.1800  -11.9700
            7   C8y C    14.6300  -14.7700
            8   C8y C    14.6300  -16.1700
            9   N5x N    15.9600  -16.5900
            10  N4y N    16.8000  -15.4700
            11  C8x C    15.9600  -14.3500
            12  C8x C    10.9900  -16.8700
            13  C8y C    10.9900  -18.2700
            14  C8x C    12.1800  -18.9700
            15  C8x C    13.4400  -18.2700
            16  C8y C    13.4400  -16.8700
            17  C8x C    12.1800  -16.1700
            18  O2a O     9.7747  -18.9651
            19  C1b C     8.5863  -18.2723
            20  C8y C     7.3899  -18.9565
            21  N5x N     6.2087  -18.2681
            22  C8y C     4.9934  -18.9631
            23  C8y C     4.9876  -20.3631
            24  C8x C     6.1688  -21.0515
            25  C8x C     7.4541  -20.3565
            26  C8x C     3.7838  -18.2581
            27  C8x C     2.5685  -18.9531
            28  C8x C     2.5628  -20.3531
            29  C8x C     3.7723  -21.0581
            30  C1a C    18.2000  -15.4700
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16   8 1
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   22  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   23  29 1
            34   10  30 1
///
ENTRY       D11172                      Drug
NAME        Midomafetamine (USAN/INN)
FORMULA     C11H15NO2
EXACT_MASS  193.1103
MOL_WEIGHT  193.2423
REMARK      Same as: C07577
EFFICACY    Stimulant (central), Hallucinogen
COMMENT     Adjunct to psychotherapy in the treatment of PTSD
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 42542-10-9
            PubChem: 376219096
ATOM        14
            1   C8y C    18.0700  -15.4886
            2   C8x C    16.8840  -14.7910
            3   C8x C    18.0700  -16.8840
            4   C1b C    19.2561  -14.7910
            5   C8y C    15.6282  -15.4886
            6   C8x C    16.8840  -17.5817
            7   C1c C    20.5119  -15.4886
            8   C8y C    15.6282  -16.8840
            9   N1b N    21.6980  -14.7910
            10  C1a C    20.5119  -16.8840
            11  O2x O    14.3011  -15.0575
            12  C1x C    13.4809  -16.1863
            13  O2x O    14.3011  -17.3152
            14  C1a C    22.9085  -15.4767
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 1
            10    6   8 1
            11    5  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
///
ENTRY       D11173                      Drug
NAME        Freeze-dried botulisum antitoxin, type E
REMARK      Therapeutic category: 6331
            Product: D11173<JP>
EFFICACY    Antitoxin
DBLINKS     PubChem: 376219097
///
ENTRY       D11174            Mixture   Drug
NAME        Macrogol 4000, sodium chloride, sodium bicarbonate and potassium chloride;
            Movicol (TN)
COMPONENT   Macrogol 4000 [DR:D06421], Sodium chloride [DR:D02056], Sodium bicarbonate [DR:D01203], Potassium chloride [DR:D02060]
REMARK      Therapeutic category: 2359
            Product: D11174<JP>
EFFICACY    Laxative
DBLINKS     PubChem: 376219098
///
ENTRY       D11175            Mixture   Drug
NAME        Lesinurad and allopurinol;
            Duzallo (TN)
COMPONENT   Lesinurad [DR:D09921], Allopurinol [DR:D00224]
REMARK      ATC code: M04AA51
EFFICACY    Gout suppressant
  DISEASE   Gout [DS:H01532]
INTERACTION  
DBLINKS     PubChem: 376219099
///
ENTRY       D11176            Mixture   Drug
NAME        Oxycodone hydrochloride and aspirin;
            Percodan (TN)
COMPONENT   Oxycodone hydrochloride [DR:D00847], Aspirin [DR:D00109]
REMARK      ATC code: N02AJ18
EFFICACY    Analgesic
INTERACTION  
DBLINKS     PubChem: 376219100
///
ENTRY       D11177            Mixture   Drug
NAME        Dexamethasone, neomycin sulfate and polymyxin B sulfate;
            Dexasporin (TN);
            Maxitrol (TN)
COMPONENT   Dexamethasone [DR:D00292], Neomycin sulfate [DR:D01618], Polymyxin B sulfate [DR:D01066]
REMARK      Product: D11177<US>
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 78666-15-6
            PubChem: 376219101
///
ENTRY       D11178            Mixture   Drug
NAME        Tobramycin and dexamethasone;
            Tobradex (TN)
COMPONENT   Tobramycin [DR:D00063], Dexamethasone [DR:D00292]
REMARK      Product: D11178<US>
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 288392-57-4
            PubChem: 376219102
///
ENTRY       D11179                      Drug
NAME        Vixotrigine (USAN/INN);
            Raxatrigine
FORMULA     C18H19FN2O2
EXACT_MASS  314.1431
MOL_WEIGHT  314.3541
REMARK      Chemical structure group: DG02944
EFFICACY    Analgesic, Sodium channel blocker
COMMENT     Treatment of neuropathic pain
TARGET      SCN9A [HSA:6335] [KO:K04841]
DBLINKS     CAS: 934240-30-9
            PubChem: 376219103
ATOM        23
            1   C1y C     4.7600  -18.9000
            2   C1x C     5.1800  -20.2300
            3   C1x C     6.5800  -20.2300
            4   C1y C     7.0000  -18.9000
            5   N1x N     5.8800  -18.0600
            6   C5a C     3.5700  -18.2000
            7   N1a N     2.3800  -18.9000
            8   O5a O     3.5700  -16.8000
            9   C8x C     8.1900  -16.8000
            10  C8y C     8.1900  -18.2000
            11  C8x C     9.3800  -18.9000
            12  C8x C    10.6400  -18.2000
            13  C8y C    10.6400  -16.8000
            14  C8x C     9.3800  -16.1000
            15  O2a O    11.8466  -16.0900
            16  C1b C    13.0563  -16.7753
            17  C8y C    14.2766  -16.0570
            18  C8x C    15.4858  -16.7413
            19  C8x C    16.6922  -16.0309
            20  C8x C    16.6801  -14.6310
            21  C8x C    15.4709  -13.9466
            22  C8y C    14.2645  -14.6570
            23  X   F    13.0465  -13.9678
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 1
            8     6   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    4  10 1 #Up
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   22  23 1
///
ENTRY       D11180                      Drug
NAME        Vixotrigine hydrochloride (USAN);
            Raxatrigine hydrochloride
FORMULA     C18H19FN2O2. HCl
EXACT_MASS  350.1197
MOL_WEIGHT  350.815
REMARK      Chemical structure group: DG02944
EFFICACY    Analgesic, Sodium channel blocker
COMMENT     Treatment of neuropathic pain
TARGET      SCN9A [HSA:6335] [KO:K04841]
DBLINKS     CAS: 934240-31-0
            PubChem: 376219104
ATOM        24
            1   C1y C    13.8579  -17.9873
            2   C1x C    14.2779  -19.3171
            3   C1x C    15.6777  -19.3171
            4   C1y C    16.0976  -17.9873
            5   N1x N    14.9778  -17.1474
            6   C5a C    12.6681  -17.2874
            7   N1a N    11.4783  -17.9873
            8   O5a O    12.6681  -15.8876
            9   C8x C    17.2874  -15.8876
            10  C8y C    17.2874  -17.2874
            11  C8x C    18.4772  -17.9873
            12  C8x C    19.7371  -17.2874
            13  C8y C    19.7371  -15.8876
            14  C8x C    18.4772  -15.1877
            15  O2a O    20.9269  -15.1877
            16  C1b C    22.1867  -15.8876
            17  C8y C    23.3765  -15.1877
            18  C8x C    24.5663  -15.8176
            19  C8x C    25.8262  -15.1177
            20  C8x C    25.8262  -13.7180
            21  C8x C    24.5663  -13.0181
            22  C8y C    23.3765  -13.7879
            23  X   F    22.1867  -13.0880
            24  X   Cl   24.6400  -19.1800
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 1
            8     6   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    4  10 1 #Up
            16   13  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   22  23 1
///
ENTRY       D11181                      Drug
NAME        Vilaprisan (JAN/USAN/INN)
FORMULA     C27H29F5O4S
EXACT_MASS  544.1707
MOL_WEIGHT  544.5738
EFFICACY    Progesterone receptor modulator
COMMENT     Treatment of uterine fibroids and endometriosis
TARGET      NR3C3 (PGR) [HSA:5241] [KO:K08556]
DBLINKS     CAS: 1262108-14-4
            PubChem: 376219105
ATOM        37
            1   C1x C    15.0743  -18.2993
            2   C5x C    15.0743  -19.6315
            3   C2x C    16.2662  -20.3326
            4   C2y C    17.4581  -19.6315
            5   C2y C    17.4581  -18.2993
            6   C1x C    16.2662  -17.5982
            7   C1x C    18.6500  -20.3326
            8   C1x C    19.8419  -19.6315
            9   C1y C    19.8419  -18.2993
            10  C2y C    18.6500  -17.5982
            11  C1y C    21.0338  -17.5982
            12  C1z C    21.0338  -16.1960
            13  C1x C    19.8419  -15.5650
            14  C1y C    18.6500  -16.1960
            15  C1x C    23.3475  -17.5982
            16  C1x C    23.3475  -16.1960
            17  C1z C    22.2257  -15.5650
            18  O1a O    22.2257  -13.8823
            19  C1d C    23.3475  -14.8638
            20  X   F    24.5395  -15.5650
            21  C1d C    23.3475  -13.4616
            22  X   F    24.5395  -14.1627
            23  X   F    24.5395  -12.7605
            24  X   F    22.1556  -12.7605
            25  X   F    23.3475  -12.1294
            26  C8y C    17.4581  -15.5650
            27  C8x C    17.4581  -14.1627
            28  C8x C    16.2662  -13.4616
            29  C8y C    15.0743  -14.1627
            30  C8x C    15.0743  -15.5650
            31  C8x C    16.2662  -16.1960
            32  S4a S    13.8824  -13.4616
            33  C1a C    12.6905  -14.1627
            34  O5x O    13.8824  -20.3326
            35  C1a C    21.0338  -14.8638
            36  O3c O    15.0948  -12.7616
            37  O3c O    12.6699  -12.7616
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   19  20 1
            23   17  19 1 #Down
            24   19  21 1
            25   19  22 1
            26   21  23 1
            27   21  24 1
            28   21  25 1
            29   14  26 1 #Up
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   29  32 1
            37   32  33 1
            38    2  34 2
            39   12  35 1 #Up
            40   32  36 2
            41   32  37 2
///
ENTRY       D11182                      Drug
NAME        Tinostamustine (USAN/INN)
FORMULA     C19H28Cl2N4O2
EXACT_MASS  414.1589
MOL_WEIGHT  415.3572
EFFICACY    Antineoplastic, Alkylating agent, Histone deacetylase inhibitor
TARGET      DNA
            HDAC1 [HSA:3065] [KO:K06067]
            HDAC2 [HSA:3066] [KO:K06067]
            HDAC3 [HSA:8841] [KO:K11404]
            HDAC6 [HSA:10013] [KO:K11407]
DBLINKS     CAS: 1236199-60-2
            PubChem: 376219106
ATOM        27
            1   C8y C    15.3081  -15.6592
            2   N1c N    14.1846  -16.3614
            3   C1b C    12.9206  -15.6592
            4   C1b C    12.9206  -14.1846
            5   X   Cl   11.7269  -13.5526
            6   C8x C    16.5018  -16.3614
            7   C8y C    17.6956  -15.5890
            8   C8y C    17.6956  -14.1846
            9   C8x C    16.5018  -13.5526
            10  C8x C    15.3081  -14.2548
            11  N5x N    19.1000  -16.0805
            12  C8y C    19.8724  -14.8868
            13  N4y N    19.0297  -13.8335
            14  C1b C    21.2768  -14.8868
            15  C1b C    21.9790  -16.1507
            16  C1b C    23.3834  -16.1507
            17  C1b C    24.0855  -17.3445
            18  C1a C    19.4511  -12.4993
            19  C1b C    14.2208  -17.7800
            20  C1b C    15.4423  -18.4443
            21  X   Cl   15.4776  -19.8100
            22  C1b C    25.4797  -17.3332
            23  C1b C    26.2015  -18.5598
            24  C5a C    27.5800  -18.5483
            25  O5a O    28.2908  -19.7561
            26  N1b N    28.2691  -17.3313
            27  O1b O    29.6794  -17.3894
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    7  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  18 1
            20    2  19 1
            21   19  20 1
            22   20  21 1
            23   17  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   24  26 1
            28   26  27 1
///
ENTRY       D11183                      Drug
NAME        Sapanisertib (USAN/INN)
FORMULA     C15H15N7O
EXACT_MASS  309.1338
MOL_WEIGHT  309.3259
EFFICACY    Antineoplastic
TARGET      CASTOR [HSA:652968 729438] [KO:K23080 K23081]
DBLINKS     CAS: 1224844-38-5
            PubChem: 376219107
            PDB-CCD: FE5
ATOM        23
            1   N5x N    11.8300  -21.9800
            2   C8x C    12.5300  -23.2400
            3   N5x N    13.9300  -23.2400
            4   C8y C    14.6300  -21.9800
            5   C8y C    13.9300  -20.7900
            6   C8y C    12.5300  -20.7900
            7   C8y C    14.3500  -19.4600
            8   N5x N    13.2300  -18.6200
            9   N4y N    12.0400  -19.4600
            10  C1c C    10.8500  -18.7600
            11  C1a C     9.6600  -19.4600
            12  C1a C    10.8500  -17.3600
            13  C8x C    15.5400  -17.3600
            14  C8y C    15.5400  -18.7600
            15  C8x C    16.7300  -19.4600
            16  C8y C    17.9900  -18.7600
            17  C8y C    17.9900  -17.3600
            18  C8x C    16.7300  -16.6600
            19  N5x N    19.3215  -19.1926
            20  C8y C    20.1444  -18.0600
            21  O2x O    19.3215  -16.9274
            22  N1a N    21.5600  -18.0600
            23  N1a N    16.0299  -21.9628
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    6   9 1
            11   10   9 1
            12   10  11 1
            13   10  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   14   7 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   17  21 1
            25   20  22 1
            26    4  23 1
///
ENTRY       D11184                      Drug
NAME        Ralaniten (USAN/INN)
FORMULA     C21H27ClO5
EXACT_MASS  394.1547
MOL_WEIGHT  394.8891
REMARK      Chemical structure group: DG02945
EFFICACY    Antineoplastic, Antiandrogen
COMMENT     Prostate cancer therapeutic
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 1203490-23-6
            PubChem: 384585164
ATOM        27
            1   C8x C     9.6600  -17.5000
            2   C8y C     9.6600  -18.9000
            3   C8x C    10.8724  -19.6000
            4   C8x C    12.0849  -18.9000
            5   C8y C    12.0849  -17.5000
            6   C8x C    10.8724  -16.8000
            7   C1d C    13.3160  -16.7890
            8   C8y C    14.5212  -17.4847
            9   C8x C    14.5216  -18.8996
            10  C8x C    15.7342  -19.5993
            11  C8y C    16.9465  -18.8989
            12  C8x C    16.9460  -17.4839
            13  C8x C    15.7334  -16.7843
            14  C1a C    14.0160  -15.5765
            15  C1a C    12.6160  -15.5765
            16  O2a O     8.4476  -19.6000
            17  C1b C     7.2521  -18.9096
            18  C1c C     6.0647  -19.5951
            19  C1b C     4.8735  -18.9071
            20  O1a O     3.6840  -19.5938
            21  O2a O    18.1547  -19.5960
            22  C1b C    19.3466  -18.9073
            23  C1c C    20.5361  -19.5936
            24  C1b C    21.7259  -18.9060
            25  X   Cl   22.9165  -19.5929
            26  O1a O     6.0645  -20.9998
            27  O1a O    20.5367  -20.9997
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   11  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   18  26 1 #Down
            28   23  27 1 #Up
///
ENTRY       D11185                      Drug
NAME        Ralaniten acetate (USAN)
FORMULA     C27H33ClO8
EXACT_MASS  520.1864
MOL_WEIGHT  520.9991
REMARK      Chemical structure group: DG02945
EFFICACY    Antineoplastic, Antiandrogen
COMMENT     Prostate cancer therapeutic
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 1637573-04-6
            PubChem: 384585165
ATOM        36
            1   C8x C    14.9804  -15.4004
            2   C8y C    14.9804  -16.8004
            3   C8x C    16.1704  -17.5005
            4   C8x C    17.3605  -16.8004
            5   C8y C    17.3605  -15.4004
            6   C8x C    16.1704  -14.7004
            7   C1d C    18.6205  -14.7004
            8   C8y C    19.8105  -15.4004
            9   C8x C    19.8105  -16.8004
            10  C8x C    21.0706  -17.5005
            11  C8y C    22.2606  -16.8004
            12  C8x C    22.2606  -15.4004
            13  C8x C    21.0706  -14.7004
            14  C1a C    19.3205  -13.4404
            15  C1a C    17.9205  -13.4404
            16  O2a O    13.7204  -17.5005
            17  C1b C    12.5303  -16.8004
            18  C1c C    11.3403  -17.5005
            19  C1b C    10.1503  -16.8004
            20  O7a O     8.9602  -17.5005
            21  O2a O    23.4506  -17.5005
            22  C1b C    24.6407  -16.8004
            23  C1c C    25.9007  -17.5005
            24  C1b C    27.0907  -16.8004
            25  X   Cl   28.2808  -17.5005
            26  O7a O    11.3403  -18.9005
            27  O7a O    25.9007  -18.9005
            28  C7a C     7.7418  -16.8101
            29  C1a C     6.5605  -17.5051
            30  O6a O     7.8001  -15.4006
            31  C7a C    10.1279  -19.6005
            32  C1a C     8.9319  -18.9099
            33  O6a O    10.1278  -20.9998
            34  C7a C    27.1124  -19.6001
            35  C1a C    28.3080  -18.9096
            36  O6a O    27.1125  -20.9998
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 1
            16    7  15 1
            17    2  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   11  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   18  26 1 #Down
            28   23  27 1 #Up
            29   20  28 1
            30   28  29 1
            31   28  30 2
            32   26  31 1
            33   31  32 1
            34   31  33 2
            35   27  34 1
            36   34  35 1
            37   34  36 2
///
ENTRY       D11186                      Drug
NAME        Olumacostat glasaretil (USAN/INN)
FORMULA     C26H43NO7
EXACT_MASS  481.304
MOL_WEIGHT  481.6221
EFFICACY    Anti-acne
COMMENT     Treatment of acne vulgaris
TARGET      ACACA [HSA:31] [KO:K11262]
            ACACB [HSA:32] [KO:K01946]
DBLINKS     CAS: 1261491-89-7
ATOM        34
            1   C8y C    16.3800  -19.1800
            2   C8x C    16.8000  -20.5100
            3   C8x C    18.2000  -20.5100
            4   C8y C    18.6200  -19.1800
            5   O2x O    17.5000  -18.3400
            6   O2a O    15.1900  -18.4800
            7   C1b C    14.0000  -19.1800
            8   C1b C    12.8100  -18.4800
            9   C1b C    11.6200  -19.1800
            10  C1b C    10.4300  -18.4800
            11  C1b C     9.2400  -19.1800
            12  C1b C     8.0500  -18.4800
            13  C1b C     8.0500  -17.0800
            14  C1b C     9.2400  -16.3800
            15  C1b C    10.4300  -17.0800
            16  C1b C    11.6200  -16.3800
            17  C1b C    12.8100  -17.0800
            18  C1b C    14.0000  -16.3800
            19  C1b C    15.1900  -17.0800
            20  C1a C    16.3800  -16.3800
            21  C7a C    19.8100  -18.4800
            22  O7a O    21.0000  -19.1800
            23  O6a O    19.8100  -17.0800
            24  C1b C    22.1900  -18.4800
            25  C5a C    23.3800  -19.1800
            26  N1c N    24.5700  -18.4800
            27  O5a O    23.3800  -20.5800
            28  C1b C    25.7881  -19.1701
            29  C1a C    24.5586  -17.0800
            30  C7a C    26.9695  -18.4750
            31  O7a O    28.1749  -19.1580
            32  O6a O    26.9581  -17.0800
            33  C1b C    29.3461  -18.4691
            34  C1a C    30.5565  -19.1551
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     6   1 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   21  22 1
            22   21   4 1
            23   21  23 2
            24   22  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 2
            28   26  28 1
            29   26  29 1
            30   28  30 1
            31   30  31 1
            32   30  32 2
            33   31  33 1
            34   33  34 1
///
ENTRY       D11187                      Drug
NAME        Dociparstat sodium (USAN/INN)
FORMULA     (C26H35N2O30S3. 5Na)n
EFFICACY    Antineoplastic
DBLINKS     CAS: 177021-00-0
            PubChem: 384585166
ATOM        68
            1   C1y C     7.4200  -12.8800
            2   C1y C     7.4200  -14.2800
            3   C1y C     8.6100  -14.9800
            4   C1y C     9.8700  -14.2800
            5   O2x O     9.8700  -12.8800
            6   C1y C     8.6100  -12.1800
            7   C1b C     8.6100  -10.7800
            8   O2a O     7.4200  -10.0800
            9   S4a S     7.4200   -8.6800
            10  O1d O     8.8200   -8.6800
            11  O1d O     6.0200   -8.6800
            12  O1d O     7.4200   -7.2800 #-
            13  O1a O     6.2300  -12.1800
            14  N1b N     8.6100  -16.3800
            15  O1a O     6.2300  -14.9800
            16  C5a C     7.4200  -17.0800
            17  O5a O     6.2300  -16.3800
            18  C1a C     7.4200  -18.4800
            19  O2a O    11.0600  -14.9800
            20  C1y C    12.3200  -15.6800
            21  C1y C    12.3200  -17.0800
            22  C1y C    13.5100  -17.7800
            23  C1y C    14.7000  -17.0800
            24  O2x O    14.7000  -15.6800
            25  C1y C    13.5100  -14.9800
            26  C6a C    13.5100  -13.5800
            27  O6a O    12.3200  -12.8800
            28  O6a O    14.7000  -12.8800 #-
            29  O1a O    11.1300  -17.7800
            30  O1a O    13.5100  -19.1800
            31  O2a O    15.8900  -17.7800
            32  C1y C    17.1500  -18.4800
            33  C1y C    17.1500  -19.8800
            34  C1y C    18.3400  -20.5800
            35  C1y C    19.5300  -19.8800
            36  O2x O    19.5300  -18.4800
            37  C1y C    18.3400  -17.7800
            38  C1b C    18.3400  -16.3800
            39  O1a O    15.9600  -20.5800
            40  N1b N    18.3400  -21.9800
            41  S4a S    17.1500  -22.6800
            42  O1d O    15.6800  -23.5900 #-
            43  O1d O    16.4500  -21.4900
            44  O1d O    17.8500  -23.8700
            45  O2a O    19.5524  -15.6800
            46  S4a S    19.5524  -14.2800
            47  O1d O    18.1524  -14.2800
            48  O1d O    20.9524  -14.2800
            49  O1d O    19.5524  -12.8800 #-
            50  O2a O    20.7453  -20.5751
            51  C1y C    21.9577  -21.2751
            52  C1y C    21.9576  -22.6798
            53  C1y C    23.1700  -23.3799
            54  C1x C    24.3825  -22.6800
            55  O2x O    24.3826  -21.2752
            56  C1y C    23.1702  -20.5751
            57  O1a O    23.1700  -24.7800
            58  C6a C    23.1703  -19.1800
            59  O1a O    20.7620  -23.3702
            60  O6a O    24.3825  -18.4802 #-
            61  O6a O    21.9577  -18.4798
            62  Z   *    27.3279  -24.4904
            63  Z   *     3.2200  -12.1800
            64  Z   Na    7.1400   -5.9500 #+
            65  Z   Na   13.9300  -11.2000 #+
            66  Z   Na   13.6500  -23.5900 #+
            67  Z   Na   18.9700  -11.4100 #+
            68  Z   Na   23.8700  -17.0100 #+
BOND        66
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    9  11 2
            12    9  12 1
            13    1  13 1 #Down
            14    3  14 1 #Down
            15    2  15 1 #Up
            16   14  16 1
            17   16  17 2
            18   16  18 1
            19    4  19 1 #Down
            20   20  19 1 #Down
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   20  25 1
            27   25  26 1 #Up
            28   26  27 2
            29   26  28 1
            30   21  29 1 #Up
            31   22  30 1 #Down
            32   23  31 1 #Up
            33   32  31 1 #Down
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   32  37 1
            40   37  38 1 #Up
            41   33  39 1 #Up
            42   34  40 1 #Down
            43   40  41 1
            44   41  42 1
            45   41  43 2
            46   41  44 2
            47   38  45 1
            48   45  46 1
            49   46  47 2
            50   46  48 2
            51   46  49 1
            52   35  50 1 #Down
            53   51  50 1 #Down
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   51  56 1
            60   53  57 1 #Down
            61   56  58 1 #Down
            62   52  59 1 #Up
            63   58  60 1
            64   58  61 2
            65   54  62 1
            66   13  63 1
BRACKET     1     4.5500  -25.9000    4.5500   -4.7600
            1    26.0400   -4.7600   26.0400  -25.9000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  64  65  66
            1   67  68
  REPEAT    1 
///
ENTRY       D11188                      Drug
NAME        Eflapegrastim (USAN/INN);
            Rolvedon (TN)
FORMULA     C3070H4764N806O927S23.(C2H4O)n
EFFICACY    Antineutropenic, Leukocyte growth factor
COMMENT     Reducing neutropenia and the incidence of infecton in patients with cancer
DBLINKS     CAS: 1384099-30-2
            PubChem: 384585167
///
ENTRY       D11189                      Drug
NAME        Efizonerimod alfa (USAN/INN)
FORMULA     C2037H3184N532O626S15
EXACT_MASS  45594.9479
MOL_WEIGHT  45623.2407
SEQUENCE    ESKYGPPCPP CPAPEFLGGP SVFLFPPKPK DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY
            VDGVEVHNAK TKPREEQFNS TYRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK
            AKGQPREPQV YTLPPSQEEM TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL
            DSDGSFFLYS RLTVDKSRWQ EGNVFSCSVM HEALHNHYTQ KSLSLSLGKD QDKIEALSSK
            VQQLERSIGL KDLAMADLEQ KVLEMEASTQ VSHRYPRIQS IKVQFTEYKK EKGFILTSQK
            EDEIMKVQNN SVIINCDGFY LISLKGYFSQ EVNISLHYQK DEEPLFQLKK VRSVNSLMVA
            SLTYKDKVYL NVTTDNTSLD DFHVNGGELI LIHQNPGEFC VL
  TYPE      Peptide
EFFICACY    Antineoplastic
DBLINKS     CAS: 1635395-27-5
            PubChem: 384585168
///
ENTRY       D11190                      Drug
NAME        Vosoritide (USAN/INN);
            Vosoritide (genetical recombination) (JAN);
            Voxzogo (TN)
FORMULA     C176H290N56O51S3
EXACT_MASS  4100.0983
MOL_WEIGHT  4102.7254
SEQUENCE    PGQEHPNARK YKGANKKGLS KGCFGLKLDR IGSMSGLGC
            (Disulfide bridge: 23-39)
  TYPE      Peptide
REMARK      Therapeutic category: 3999
            ATC code: M05BX07
            Product: D11190<JP/US>
EFFICACY    Achondroplasia therapeutic agent
  DISEASE   Achondroplasia [DS:H01749]
COMMENT     Treatment of Achondroplasia
            modified recombinant human C-type natriuretic peptide (CNP)
TARGET      NPR2 [HSA:4882] [KO:K12324]
INTERACTION  
DBLINKS     CAS: 1480724-61-5
            PubChem: 384585169
///
ENTRY       D11191                      Drug
NAME        Tigilanol tiglate (USAN/INN)
FORMULA     C30H42O10
EXACT_MASS  562.2778
MOL_WEIGHT  562.6485
SOURCE      Hylandia dockrillii [TAX:316767]
EFFICACY    Antineoplastic, Protein kinase C activator
TARGET      PRKCB [HSA:5579] [KO:K19662]
            PRKCA [HSA:5578] [KO:K02677]
            PRKCG [HSA:5582] [KO:K19663]
DBLINKS     CAS: 943001-56-7
            PubChem: 384585170
ATOM        40
            1   C1y C    20.1047  -14.4090
            2   C1y C    21.2017  -13.5450
            3   C1z C    22.5675  -13.8565
            4   C1y C    23.1695  -15.1100
            5   C1z C    20.1047  -15.8183
            6   C1z C    22.5684  -16.3777
            7   C1y C    21.2017  -16.6894
            8   C2x C    21.0758  -18.0856
            9   C2y C    22.3647  -18.6367
            10  C5x C    23.2872  -17.5811
            11  C1y C    18.8920  -13.7088
            12  C1z C    17.6791  -14.4090
            13  C1y C    17.6791  -15.8183
            14  C1y C    18.8920  -16.5185
            15  C1a C    22.6718  -19.9848
            16  O5x O    24.7094  -17.7096
            17  O1a O    23.9687  -16.3777
            18  O1a O    24.5758  -15.1065
            19  O2x O    22.1919  -12.5547
            20  C1b C    23.8541  -13.3659
            21  O1a O    25.0975  -14.0534
            22  O1a O    20.1047  -17.2187
            23  C1a C    18.8919  -17.9251
            24  O7a O    16.4902  -16.5052
            25  C7a C    16.4902  -17.9056
            26  C2c C    15.2947  -18.5964
            27  O6a O    17.7367  -18.6250
            28  C1a C    14.0714  -17.8903
            29  C2b C    15.2256  -20.0254
            30  C1a C    14.0591  -20.7406
            31  C1z C    17.6791  -13.0086
            32  C1a C    16.6889  -12.0183
            33  C1a C    17.6791  -11.6082
            34  O7a O    16.3137  -14.4094
            35  C7a C    14.9134  -14.4094
            36  O6a O    14.2196  -13.2077
            37  C1c C    14.2067  -15.6333
            38  C1b C    12.8063  -15.6333
            39  C1a C    14.9004  -16.8347
            40  C1a C    12.1158  -16.8292
BOND        44
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    5  14 1
            17    9  15 1
            18   10  16 2
            19    6  17 1 #Up
            20    4  18 1 #Up
            21    2  19 1
            22    3  19 1
            23    3  20 1 #Up
            24   20  21 1
            25    5  22 1 #Down
            26   14  23 1 #Down
            27   13  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   26  29 2
            33   29  30 1
            34   11  31 1
            35   12  31 1
            36   31  32 1
            37   31  33 1
            38   12  34 1 #Down
            39   34  35 1
            40   35  36 2
            41   35  37 1
            42   37  38 1
            43   37  39 1 #Up
            44   38  40 1
///
ENTRY       D11192                      Drug
NAME        Veldoreotide (USAN/INN)
FORMULA     C60H74N12O10
EXACT_MASS  1122.5651
MOL_WEIGHT  1123.304
EFFICACY    Antisecretory, Somatostatin receptor agonist
COMMENT     Treatment of acromegaly
            Somatostatin analogue
TARGET      SSTR [HSA:6751 6752 6753 6754 6755] [KO:K04217 K04218 K04219 K04220 K04221]
DBLINKS     CAS: 252845-37-7
            PubChem: 384585171
ATOM        82
            1   C5a C    37.3770  -21.2022
            2   N1b N    37.3770  -19.7966
            3   C1c C    36.1120  -19.0939
            4   C5a C    37.3770  -24.0132
            5   N1b N    38.5717  -23.3104
            6   C1c C    38.5717  -21.9049
            7   N1b N    36.1120  -26.1215
            8   C1c C    37.3770  -25.4187
            9   C5a C    34.7065  -26.1215
            10  N1b N    32.3171  -26.1215
            11  C1c C    33.5118  -26.8242
            12  C5a C    31.1224  -26.8242
            13  C1b C    29.9277  -26.1215
            14  C1b C    28.7330  -26.8242
            15  C1b C    27.3275  -26.8242
            16  N1c N    26.1328  -20.4994
            17  C1b C    26.1328  -21.9049
            18  C5a C    27.3275  -19.7966
            19  C1b C    24.9381  -22.6077
            20  C1b C    24.9381  -24.0132
            21  C5a C    26.1328  -24.7160
            22  N1b N    26.1328  -26.1215
            23  C1c C    28.7330  -19.7966
            24  N1b N    29.9277  -19.0939
            25  C5a C    31.1224  -19.7966
            26  C1c C    32.3171  -19.0939
            27  N1b N    33.5118  -19.7966
            28  C5a C    34.7065  -19.0939
            29  C1b C    33.5118  -28.2298
            30  O5a O    34.3551  -24.7862
            31  C1b C    38.5717  -26.1215
            32  C8y C    38.5717  -27.5270
            33  C8y C    37.4473  -28.3703
            34  C8y C    37.8689  -29.7056
            35  N4x N    39.2745  -29.7056
            36  C8x C    39.7664  -28.3703
            37  C8x C    36.0418  -28.0892
            38  C8x C    35.1282  -29.1434
            39  C8x C    35.5498  -30.4786
            40  C8x C    36.9554  -30.7597
            41  O5a O    36.1823  -23.3104
            42  C1b C    39.7664  -21.2022
            43  C8y C    40.9611  -21.9049
            44  C8y C    41.3828  -23.2402
            45  C8y C    42.7883  -23.2402
            46  N4x N    43.2802  -21.9049
            47  C8x C    42.1558  -21.0616
            48  C8x C    40.6800  -24.4349
            49  C8x C    41.3828  -25.6998
            50  C8x C    42.7883  -25.6998
            51  C8x C    43.4910  -24.5051
            52  O5a O    36.1823  -21.9049
            53  C1b C    36.4634  -17.7586
            54  O5a O    34.3551  -17.7586
            55  C1c C    32.3171  -17.6883
            56  C1a C    33.5118  -16.9856
            57  O1a O    31.1224  -16.9856
            58  O5a O    31.1224  -21.2022
            59  O5a O    26.9761  -18.4614
            60  C1b C    24.9381  -19.7966
            61  C5a C    23.7434  -20.4994
            62  N1a N    22.5487  -19.7966
            63  O5a O    23.7434  -21.9049
            64  O5a O    27.3275  -24.0132
            65  C8y C    32.8091  -29.4947
            66  O5a O    31.1224  -28.2298
            67  C8x C    31.4738  -29.4947
            68  C8x C    30.7710  -30.7597
            69  C8x C    31.5441  -31.9544
            70  C8x C    32.8793  -31.9544
            71  C8x C    33.5821  -30.6894
            72  C1b C    28.3817  -18.4614
            73  C8y C    28.3817  -17.0559
            74  C8x C    29.5763  -16.3531
            75  C8x C    29.5763  -14.9476
            76  C8x C    28.3817  -14.2448
            77  C8x C    27.1870  -14.9476
            78  C8x C    27.1870  -16.3531
            79  C1b C    37.6581  -17.0559
            80  C1b C    38.8528  -17.7586
            81  C1b C    40.0475  -17.0559
            82  N1a N    41.2422  -17.7586
BOND        88
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     7   8 1
            7     4   8 1
            8     7   9 1
            9    10  11 1
            10   11   9 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   16  17 1
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  15 1
            22   18  23 1
            23   24  25 1
            24   24  23 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28   3 1
            29   11  29 1 #Down
            30    9  30 2
            31    8  31 1 #Down
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   32  36 2
            38   33  37 2
            39   37  38 1
            40   38  39 2
            41   39  40 1
            42   34  40 2
            43    4  41 2
            44    6  42 1 #Up
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   43  47 2
            51   44  48 2
            52   48  49 1
            53   49  50 2
            54   50  51 1
            55   45  51 2
            56    1  52 2
            57    3  53 1 #Down
            58   28  54 2
            59   26  55 1
            60   55  56 1
            61   55  57 1 #Down
            62   25  58 2
            63   18  59 2
            64   16  60 1
            65   60  61 1
            66   61  62 1
            67   61  63 2
            68   21  64 2
            69   29  65 1
            70   12  66 2
            71   65  67 2
            72   67  68 1
            73   68  69 2
            74   69  70 1
            75   70  71 2
            76   65  71 1
            77   23  72 1 #Down
            78   72  73 1
            79   73  74 2
            80   74  75 1
            81   75  76 2
            82   76  77 1
            83   77  78 2
            84   73  78 1
            85   79  80 1
            86   79  53 1
            87   80  81 1
            88   81  82 1
///
ENTRY       D11193                      Drug
NAME        Somavaratan (USAN/INN)
FORMULA     C4856H7507N1321O2143S7
EXACT_MASS  118836.7098
MOL_WEIGHT  118904.5847
SEQUENCE    AEPAGSPTST EEGTPGSGTA SSSPGSSTPS GATGSPGASP GTSSTGSPGS PAGSPTSTEE
            GTSESATPES GPGTSTEPSE GSAPGSPAGS PTSTEEGTST EPSEGSAPGT STEPSEGSAP
            GTSESATPES GPGSEPATSG SETPGSEPAT SGSETPGSPA GSPTSTEEGT SESATPESGP
            GTSTEPSEGS APGTSTEPSE GSAPGSPAGS PTSTEEGTST EPSEGSAPGT STEPSEGSAP
            GTSESATPES GPGTSTEPSE GSAPGTSESA TPESGPGSEP ATSGSETPGT STEPSEGSAP
            GTSTEPSEGS APGTSESATP ESGPGTSESA TPESGPGSPA GSPTSTEEGT SESATPESGP
            GSEPATSGSE TPGTSESATP ESGPGTSTEP SEGSAPGTST EPSEGSAPGT STEPSEGSAP
            GTSTEPSEGS APGTSTEPSE GSAPGTSTEP SEGSAPGSPA GSPTSTEEGT STEPSEGSAP
            GTSESATPES GPGSEPATSG SETPGTSESA TPESGPGSEP ATSGSETPGT SESATPESGP
            GTSTEPSEGS APGTSESATP ESGPGSPAGS PTSTEEGSPA GSPTSTEEGS PAGSPTSTEE
            GTSESATPES GPGTSTEPSE GSAPGTSESA TPESGPGSEP ATSGSETPGT SESATPESGP
            GSEPATSGSE TPGTSESATP ESGPGTSTEP SEGSAPGSPA GSPTSTEEGT SESATPESGP
            GSEPATSGSE TPGTSESATP ESGPGSPAGS PTSTEEGSPA GSPTSTEEGT STEPSEGSAP
            GTSESATPES GPGTSESATP ESGPGTSESA TPESGPGSEP ATSGSETPGS EPATSGSETP
            GSPAGSPTST EEGTSTEPSE GSAPGTSTEP SEGSAPGSEP ATSGSETPGT SESATPESGP
            GTSTEPSEGS APGFPTIPLS RLFDNAMLRA HRLHQLAFDT YQEFEEAYIP KEQKYSFLQN
            PQTSLCFSES IPTPSNREET QQKSNLELLR ISLLLIQSWL EPVQFLRSVF ANSLVYGASD
            SNVYDLLKDL EEGIQTLMGR LEDGSPRTGQ IFKQTYSKFD TNSHNDDALL KNYGLLYCFR
            KDMDKVETFL RIVQCRSVEG SCGFGGTSES ATPESGPGTS TEPSEGSAPG TSTEPSEGSA
            PGTSESATPE SGPGTSTEPS EGSAPGTSTE PSEGSAPGTS ESATPESGPG TSTEPSEGSA
            PGTSTEPSEG SAPGTSTEPS EGSAPGSPAG SPTSTEEGTS TEPSEGSAPG
            (Disulfide bridge: 966-1078, 1095-1102)
  TYPE      Peptide
EFFICACY    Growth hormone (GH) receptor agonist
COMMENT     Treatment of growth hormone deficiency
TARGET      GHR [HSA:2690] [KO:K05080]
DBLINKS     CAS: 1448335-08-7
            PubChem: 384585172
///
ENTRY       D11194                      Drug
NAME        Somapacitan (USAN/INN);
            Somapacitan (genetical recombination) (JAN);
            Somapacitan-beco;
            Sogroya (TN)
FORMULA     C1038H1609N273O319S9
EXACT_MASS  23290.5561
MOL_WEIGHT  23305.1048
SEQUENCE    FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT SLCFSESIPT
            PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS CVYGASDSNV YDLLKDLEEG
            IQTLMGRLED GSPRTGQIFK QTYSKFDTNS HNDDALLKNY GLLYCFRKDM DKVETFLRIV
            QCRSVEGSCG F
            (Disulfide bridge: 53-165, 182-189)
  TYPE      Peptide
CLASS       Hormonal agent
             DG03170  Growth hormone receptor agonist
REMARK      Therapeutic category: 2412
            ATC code: H01AC07
            Product: D11194<JP>
EFFICACY    Growth hormone (GH) receptor agonist
  DISEASE   Growth hormone deficiency [DS:H00254]
COMMENT     Treatment of growth hormone dificiency
            albumin-binding growth hormone
TARGET      GHR [HSA:2690] [KO:K05080]
INTERACTION  
DBLINKS     CAS: 1338578-34-9
            PubChem: 384585173
///
ENTRY       D11195                      Drug
NAME        Rimiducid (USAN/INN)
FORMULA     C78H98N4O20
EXACT_MASS  1410.6774
MOL_WEIGHT  1411.6275
EFFICACY    Antineoplastic, Caspase 9 activator
COMMENT     Treatment of cancer, immune and infectious diseases
TARGET      CASP9 [HSA:842] [KO:K04399]
DBLINKS     CAS: 195514-63-7
            PubChem: 384585174
ATOM        102
            1   C1c C    14.1400  -16.0300
            2   C8y C    15.3300  -16.7300
            3   C1b C    12.9500  -16.7300
            4   O7a O    14.1400  -14.6300
            5   C8x C    15.3300  -18.1300
            6   C8x C    16.5900  -18.8300
            7   C8x C    17.7800  -18.1300
            8   C8y C    17.7800  -16.7300
            9   C8x C    16.5900  -16.0300
            10  O2a O    18.9700  -16.0300
            11  C1b C    18.9700  -14.6300
            12  C1b C    11.7600  -16.0300
            13  C7a C    12.9500  -13.9300
            14  O6a O    11.7600  -14.6300
            15  C1y C    12.9500  -12.5300
            16  C8y C    10.5700  -16.7300
            17  C8x C     9.3800  -16.0300
            18  C8y C     8.1200  -16.7300
            19  C8y C     8.1200  -18.1300
            20  C8x C     9.3100  -18.8300
            21  C8x C    10.5700  -18.1300
            22  O2a O     6.9300  -16.0300
            23  O2a O     6.9300  -18.8300
            24  C1a C     5.7400  -18.1300
            25  C1a C     5.7400  -16.7300
            26  C1x C    14.1400  -11.8300
            27  C1x C    14.1400  -10.4300
            28  C1x C    12.9500   -9.7300
            29  C1x C    11.6900  -10.4300
            30  N1y N    11.6900  -11.8300
            31  C5a C    10.5000  -12.5300
            32  C1c C     9.3100  -11.8300
            33  O5a O    10.5000  -13.9300
            34  C1b C     8.1200  -12.5300
            35  C8y C     9.3100  -10.4300
            36  C1a C     6.9300  -11.8300
            37  C8x C    10.5000   -9.7300
            38  C8y C    10.5000   -8.3300
            39  C8y C     9.3100   -7.6300
            40  C8y C     8.0500   -8.3300
            41  C8x C     8.0500   -9.7300
            42  O2a O     9.3100   -6.2300
            43  C1a C     8.1200   -5.5300
            44  O2a O    11.6900   -7.6300
            45  C1a C    12.8800   -8.3300
            46  O2a O     6.8600   -7.6300
            47  C1a C     5.6700   -8.3300
            48  C5a C    17.7800  -13.9300
            49  O5a O    16.5900  -14.6300
            50  N1b N    17.7800  -12.5300
            51  C1b C    18.9700  -11.8300
            52  C1b C    20.1600  -12.5300
            53  C1c C    24.9900   -8.3300
            54  C8y C    23.8000   -7.6300
            55  C1b C    26.1800   -7.6300
            56  O7a O    24.9900   -9.7300
            57  C8x C    23.8000   -6.2300
            58  C8x C    22.5400   -5.5300
            59  C8x C    21.3500   -6.2300
            60  C8y C    21.3500   -7.6300
            61  C8x C    22.5400   -8.3300
            62  O2a O    20.1600   -8.3300
            63  C1b C    20.1600   -9.7300
            64  C1b C    27.3700   -8.3300
            65  C7a C    26.1800  -10.4300
            66  O6a O    27.3700   -9.7300
            67  C1y C    26.1800  -11.8300
            68  C8y C    28.5600   -7.6300
            69  C8x C    29.8200   -8.3300
            70  C8y C    31.0800   -7.6300
            71  C8y C    31.0800   -6.2300
            72  C8x C    29.8900   -5.5300
            73  C8x C    28.5600   -6.2300
            74  O2a O    32.2700   -8.3300
            75  O2a O    32.2700   -5.5300
            76  C1a C    33.4600   -6.2300
            77  C1a C    33.4600   -7.6300
            78  C1x C    24.9900  -12.5300
            79  C1x C    24.9900  -13.9300
            80  C1x C    26.1800  -14.7000
            81  C1x C    27.4400  -13.9300
            82  N1y N    27.4400  -12.5300
            83  C5a C    28.6300  -11.8300
            84  C1c C    29.8900  -12.5300
            85  O5a O    28.6300  -10.4300
            86  C1b C    31.0800  -11.8300
            87  C8y C    29.8900  -13.9300
            88  C1a C    32.2700  -12.5300
            89  C8x C    28.6300  -14.7000
            90  C8y C    28.6300  -16.1000
            91  C8y C    29.8900  -16.8000
            92  C8y C    31.1500  -16.1000
            93  C8x C    31.1500  -14.7000
            94  O2a O    29.8900  -18.2000
            95  C1a C    31.0800  -18.9000
            96  O2a O    27.4400  -16.8000
            97  C1a C    26.2500  -16.1000
            98  O2a O    32.3400  -16.8000
            99  C1a C    33.5300  -16.1000
            100 C5a C    21.3500  -10.4300
            101 O5a O    22.5400   -9.7300
            102 N1b N    21.3500  -11.8300
BOND        109
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     2   9 1
            10    8  10 1
            11   10  11 1
            12    3  12 1
            13    4  13 1
            14   13  14 2
            15   15  13 1 #Up
            16   12  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   18  22 1
            24   19  23 1
            25   23  24 1
            26   22  25 1
            27   15  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   15  30 1
            33   30  31 1
            34   32  31 1 #Up
            35   31  33 2
            36   32  34 1
            37   32  35 1
            38   34  36 1
            39   35  37 2
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   35  41 1
            45   39  42 1
            46   42  43 1
            47   38  44 1
            48   44  45 1
            49   40  46 1
            50   46  47 1
            51   11  48 1
            52   48  49 2
            53   48  50 1
            54   50  51 1
            55   51  52 1
            56   53  54 1
            57   53  55 1 #Up
            58   53  56 1
            59   54  57 2
            60   57  58 1
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   54  61 1
            65   60  62 1
            66   62  63 1
            67   55  64 1
            68   56  65 1
            69   65  66 2
            70   67  65 1 #Up
            71   64  68 1
            72   68  69 2
            73   69  70 1
            74   70  71 2
            75   71  72 1
            76   72  73 2
            77   68  73 1
            78   70  74 1
            79   71  75 1
            80   75  76 1
            81   74  77 1
            82   67  78 1
            83   78  79 1
            84   79  80 1
            85   80  81 1
            86   81  82 1
            87   67  82 1
            88   82  83 1
            89   84  83 1 #Up
            90   83  85 2
            91   84  86 1
            92   84  87 1
            93   86  88 1
            94   87  89 2
            95   89  90 1
            96   90  91 2
            97   91  92 1
            98   92  93 2
            99   87  93 1
            100  91  94 1
            101  94  95 1
            102  90  96 1
            103  96  97 1
            104  92  98 1
            105  98  99 1
            106  63 100 1
            107 100 101 2
            108 100 102 1
            109 102  52 1
///
ENTRY       D11196                      Drug
NAME        Ribaxamase (USAN/INN)
FORMULA     C1293H2092N358O410S5
EXACT_MASS  29355.2458
MOL_WEIGHT  29372.9232
SEQUENCE    TEMKDDFAKL EEQFDAKLGI FALDTGTNRT VAYRPDERFA FASTIKALTV GVLLQQKSIE
            DLNQRITYTR DDLVNYNPIT EKHVDTGMTL KELADASLRY SDNAAQNLIL KQIGGPESLK
            KELRKIGDEV TNPERFEPEL NEVNPGETQD TSTARALVTS LRAFALEDKL PSEKRELLID
            WMKRNTTGDA LIRAGVPDGW EVADKTGAAS YGTRNDIAII WPPKGDPVVL AVLSSRDKKD
            AKYDNKLIAE ATKVVMKALN MNGK
  TYPE      Peptide
EFFICACY    Enzyme (beta-Lactam antibiotics)
COMMENT     beta-Lactamase (synthetic Bacillus licheniformis isoenzyme SYN-004)
            Preventing undesirable antibiotic-associated disruption of the intestinal microbiome
DBLINKS     CAS: 1792207-66-9
            PubChem: 384585175
///
ENTRY       D11197                      Drug
NAME        Rezafungin (USAN/INN)
FORMULA     C63H85N8O17
EXACT_MASS  1225.6033
MOL_WEIGHT  1226.3924
REMARK      Chemical structure group: DG02946
EFFICACY    Antifungal
COMMENT     Treatment of candidemia and invasive candiasis
DBLINKS     CAS: 1396640-59-7
            PubChem: 384585176
ATOM        88
            1   C1c C    17.4300  -12.1100
            2   C5a C    17.4300  -13.5100
            3   O5a O    14.9800  -13.5100
            4   C5a C    14.9800  -12.1100
            5   N1b N    16.2400  -11.4100
            6   C5a C    12.6000  -13.5100
            7   N1b N    12.6000  -12.1100
            8   C1c C    13.7900  -11.4100
            9   C5a C    12.6000  -16.3100
            10  N1y N    11.3400  -15.6100
            11  C1y C    11.3400  -14.2100
            12  N1b N    13.7900  -18.4100
            13  C1c C    12.6000  -17.7100
            14  N1y N    18.6200  -14.2100
            15  C1y C    18.6200  -15.6100
            16  C5a C    17.4300  -16.3100
            17  O5a O    13.7900  -14.2100
            18  O5a O    16.2400  -14.2100
            19  O5a O    16.2400  -15.6100
            20  O5a O    13.7900  -15.6100
            21  C1c C    11.4100  -18.4100
            22  C5a C    13.7900  -19.8100
            23  C1c C    14.9800  -20.5100
            24  O5a O    12.6000  -20.5100
            25  C1b C    16.1700  -19.8100
            26  C1c C    17.3600  -20.5100
            27  C1c C    18.5500  -19.2500
            28  C1c C    13.7900  -10.0100
            29  C1c C    12.6000   -9.3100
            30  C8y C    11.4100  -10.0100
            31  C8x C    11.4100  -11.4100
            32  C8x C    10.1500  -12.1100
            33  C8y C     8.9600  -11.4100
            34  C8x C     8.9600  -10.0100
            35  C8x C    10.1500   -9.3100
            36  O1a O     7.7700  -12.1100
            37  O1a O    12.6000   -7.9100
            38  O1a O    14.9800   -9.3100
            39  C1x C    10.0100  -16.0300
            40  C1y C     9.2400  -14.9100
            41  C1x C    10.0100  -13.7900
            42  O1a O     7.8400  -14.9100
            43  C1a C    10.2200  -17.7100
            44  O1a O    11.4100  -19.8100
            45  N1b N    14.9800  -21.9100
            46  O1a O    17.3600  -21.9100
            47  C1c C    18.6200  -11.4100
            48  C1a C    19.8100  -12.1100
            49  O1a O    18.6200  -10.0100
            50  C1x C    19.9500  -13.7900
            51  C1y C    20.7900  -14.9100
            52  C1y C    19.9500  -16.0300
            53  C1a C    22.1900  -14.9100
            54  O1a O    20.3700  -17.3600
            55  N1b N    17.4300  -17.7100
            56  O2a O    19.9500  -19.2500
            57  C1b C    20.6500  -20.5100
            58  C1b C    22.0500  -20.5100
            59  N1d N    22.7500  -21.7000 #+
            60  C1a C    24.1500  -21.7000
            61  C1a C    22.0500  -22.9600
            62  C1a C    23.4500  -22.8900
            63  C5a C    13.7900  -22.6100
            64  O5a O    12.6000  -21.9100
            65  C8y C    13.7900  -24.0100
            66  C8x C    14.9800  -24.7100
            67  C8x C    14.9800  -26.1100
            68  C8y C    13.7900  -26.8100
            69  C8x C    12.5300  -26.1100
            70  C8x C    12.5300  -24.7100
            71  C8y C    13.7900  -28.2100
            72  C8x C    14.9800  -28.9100
            73  C8x C    14.9800  -30.3100
            74  C8y C    13.7900  -31.0100
            75  C8x C    12.6000  -30.3100
            76  C8x C    12.6000  -28.9100
            77  C8y C    13.7900  -32.4100
            78  C8x C    14.9800  -33.1100
            79  C8x C    14.9800  -34.5100
            80  C8y C    13.7900  -35.2100
            81  C8x C    12.6000  -34.5100
            82  C8x C    12.6000  -33.1100
            83  O2a O    13.7900  -36.6100
            84  C1b C    12.6000  -37.3100
            85  C1b C    11.4100  -36.6100
            86  C1b C    10.2200  -37.3100
            87  C1b C     9.0300  -36.6100
            88  C1a C     7.8400  -37.3100
BOND        94
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     4   8 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12    9  13 1
            13    2  14 1
            14   14  15 1
            15   15  16 1
            16    6  17 2
            17    2  18 2
            18   16  19 2
            19    9  20 2
            20   13  21 1
            21   12  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27    8  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   30  35 1
            36   33  36 1
            37   29  37 1 #Down
            38   28  38 1 #Up
            39   10  39 1
            40   39  40 1
            41   40  41 1
            42   11  41 1
            43   40  42 1 #Down
            44   21  43 1
            45   21  44 1 #Down
            46   23  45 1 #Down
            47    1  47 1
            48   47  48 1
            49   47  49 1 #Down
            50   14  50 1
            51   50  51 1
            52   51  52 1
            53   15  52 1
            54   51  53 1 #Down
            55   52  54 1 #Down
            56   16  55 1
            57   55  27 1
            58   27  56 1 #Up
            59   56  57 1
            60   26  46 1 #Down
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   59  61 1
            65   59  62 1
            66   45  63 1
            67   63  64 2
            68   63  65 1
            69   65  66 2
            70   66  67 1
            71   67  68 2
            72   68  69 1
            73   69  70 2
            74   65  70 1
            75   68  71 1
            76   71  72 2
            77   72  73 1
            78   73  74 2
            79   74  75 1
            80   75  76 2
            81   71  76 1
            82   74  77 1
            83   77  78 2
            84   78  79 1
            85   79  80 2
            86   80  81 1
            87   81  82 2
            88   77  82 1
            89   80  83 1
            90   83  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
///
ENTRY       D11198                      Drug
NAME        Rezafungin acetate (USAN)
FORMULA     C63H85N8O17. C2H3O2
EXACT_MASS  1284.6166
MOL_WEIGHT  1285.4364
REMARK      Chemical structure group: DG02946
EFFICACY    Antifungal
COMMENT     Treatment of candidemia and invasive candiasis
DBLINKS     CAS: 1631754-41-0
            PubChem: 384585177
ATOM        92
            1   C1c C    20.1531   -6.5070
            2   C5a C    20.1531   -7.9067
            3   O5a O    17.7037   -7.9067
            4   C5a C    17.7037   -6.5070
            5   N1b N    18.9634   -5.8072
            6   C5a C    15.3243   -7.9067
            7   N1b N    15.3243   -6.5070
            8   C1c C    16.5140   -5.8072
            9   C5a C    15.3243  -10.7059
            10  N1y N    14.0647  -10.0061
            11  C1y C    14.0647   -8.6065
            12  N1b N    16.5140  -12.8054
            13  C1c C    15.3243  -12.1056
            14  N1y N    21.3428   -8.6065
            15  C1y C    21.3428  -10.0061
            16  C5a C    20.1531  -10.7059
            17  O5a O    16.5140   -8.6065
            18  O5a O    18.9634   -8.6065
            19  O5a O    18.9634  -10.0061
            20  O5a O    16.5140  -10.0061
            21  C1c C    14.1346  -12.8054
            22  C5a C    16.5140  -14.2050
            23  C1c C    17.7037  -14.9048
            24  O5a O    15.3243  -14.9048
            25  C1b C    18.8934  -14.2050
            26  C1c C    20.0831  -14.9048
            27  C1c C    21.2728  -13.6452
            28  C1c C    16.5140   -4.4076
            29  C1c C    15.3243   -3.7077
            30  C8y C    14.1346   -4.4076
            31  C8x C    14.1346   -5.8072
            32  C8x C    12.8750   -6.5070
            33  C8y C    11.6853   -5.8072
            34  C8x C    11.6853   -4.4076
            35  C8x C    12.8750   -3.7077
            36  O1a O    10.4956   -6.5070
            37  O1a O    15.3243   -2.3081
            38  O1a O    17.7037   -3.7077
            39  C1x C    12.7350  -10.4260
            40  C1y C    11.9652   -9.3063
            41  C1x C    12.7350   -8.1866
            42  O1a O    10.5656   -9.3063
            43  C1a C    12.9449  -12.1056
            44  O1a O    14.1346  -14.2050
            45  N1b N    17.7037  -16.3045
            46  O1a O    20.0831  -16.3045
            47  C1c C    21.3428   -5.8072
            48  C1a C    22.5325   -6.5070
            49  O1a O    21.3428   -4.4076
            50  C1x C    22.6724   -8.1866
            51  C1y C    23.5122   -9.3063
            52  C1y C    22.6724  -10.4260
            53  C1a C    24.9118   -9.3063
            54  O1a O    23.0923  -11.7557
            55  N1b N    20.1531  -12.1056
            56  O2a O    22.6724  -13.6452
            57  C1b C    23.3722  -14.9048
            58  C1b C    24.7719  -14.9048
            59  N1d N    25.4717  -16.0945 #+
            60  C1a C    26.8013  -16.0945
            61  C1a C    24.7719  -17.3542
            62  C1a C    26.1015  -17.2842
            63  C5a C    16.5140  -17.0043
            64  O5a O    15.3243  -16.3045
            65  C8y C    16.5140  -18.3339
            66  C8x C    17.7037  -19.0338
            67  C8x C    17.7037  -20.4334
            68  C8y C    16.5140  -21.1332
            69  C8x C    15.2543  -20.4334
            70  C8x C    15.2543  -19.0338
            71  C8y C    16.5140  -22.5329
            72  C8x C    17.7037  -23.2327
            73  C8x C    17.7037  -24.6323
            74  C8y C    16.5140  -25.3321
            75  C8x C    15.3243  -24.6323
            76  C8x C    15.3243  -23.2327
            77  C8y C    16.5140  -26.7318
            78  C8x C    17.7037  -27.4316
            79  C8x C    17.7037  -28.8312
            80  C8y C    16.5140  -29.5310
            81  C8x C    15.3243  -28.8312
            82  C8x C    15.3243  -27.4316
            83  O2a O    16.5140  -30.9307
            84  C1b C    15.3243  -31.6305
            85  C1b C    14.1346  -30.9307
            86  C1b C    12.9449  -31.6305
            87  C1b C    11.7553  -30.9307
            88  C1a C    10.5656  -31.6305
            89  C6a C    25.9000  -21.9100
            90  O6a O    27.1124  -22.6100 #-
            91  C1a C    24.6876  -22.6100
            92  O6a O    25.9000  -20.5100
BOND        97
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     4   8 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11   12  13 1
            12    9  13 1
            13    2  14 1
            14   14  15 1
            15   15  16 1
            16    6  17 2
            17    2  18 2
            18   16  19 2
            19    9  20 2
            20   13  21 1
            21   12  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27    8  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   30  35 1
            36   33  36 1
            37   29  37 1 #Down
            38   28  38 1 #Up
            39   10  39 1
            40   39  40 1
            41   40  41 1
            42   11  41 1
            43   40  42 1 #Down
            44   21  43 1
            45   21  44 1 #Down
            46   23  45 1 #Down
            47    1  47 1
            48   47  48 1
            49   47  49 1 #Down
            50   14  50 1
            51   50  51 1
            52   51  52 1
            53   15  52 1
            54   51  53 1 #Down
            55   52  54 1 #Down
            56   16  55 1
            57   55  27 1
            58   27  56 1 #Up
            59   56  57 1
            60   26  46 1 #Down
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   59  61 1
            65   59  62 1
            66   45  63 1
            67   63  64 2
            68   63  65 1
            69   65  66 2
            70   66  67 1
            71   67  68 2
            72   68  69 1
            73   69  70 2
            74   65  70 1
            75   68  71 1
            76   71  72 2
            77   72  73 1
            78   73  74 2
            79   74  75 1
            80   75  76 2
            81   71  76 1
            82   74  77 1
            83   77  78 2
            84   78  79 1
            85   79  80 2
            86   80  81 1
            87   81  82 2
            88   77  82 1
            89   80  83 1
            90   83  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   89  90 1
            96   89  91 1
            97   89  92 2
///
ENTRY       D11199                      Drug
NAME        Lesinidase alfa (USAN/INN)
FORMULA     C3660H5527N991O1018S20
EXACT_MASS  80289.5598
MOL_WEIGHT  80339.3753
SEQUENCE    DEAREAAAVR ALVARLLGPG PAADFSVSVE RALAAKPGLD TYSLGGGGAA RVRVRGSTGV
            AAAAGLHRYL RDFCGCHVAW SGSQLRLPRP LPAVPGELTE ATPNRYRYYQ NVCTQSYSFV
            WWDWARWERE IDWMALNGIN LALAWSGQEA IWQRVYLALG LTQAEINEFF TGPAFLAWGR
            MGNLHTWDGP LPPSWHIKQL YLQHRVLDQM RSFGMTPVLP AFAGHVPEAV TRVFPQVNVT
            KMGSWGHFNC SYSCSFLLAP EDPIFPIIGS LFLRELIKEF GTDHIYGADT FNEMQPPSSE
            PSYLAAATTA VYEAMTAVDT EAVWLLQGWL FQHQPQFWGP AQIRAVLGAV PRGRLLVLDL
            FAESQPVYTR TASFQGQPFI WCMLHNFGGN HGLFGALEAV NGGPEAARLF PNSTMVGTGM
            APEGISQNEV VYSLMAELGW RKDPVPDLAA WVTSFAARRY GVSHPDAGAA WRLLLRSVYN
            CSGEACRGHN RSPLVRRPSL QMNTSIWYNR SDVFEAWRLL LTSAPSLATS PAFRYDLLDL
            TRQAVQELVS LYYEEARSAY LSKELASLLR AGGVLAYELL PALDEVLASD SRFLLGSWLE
            QARAAAVSEA EADFYEQNSR YQLTLWGPEG NILDYANKQL AGLVANYYTP RWRLFLEALV
            DSVAQGIPFQ QHQFDKNVFQ LEQAFVLSKQ RYPSQPRGDT VDLAKKIFLK YYPRWVAGS
            (Disulfide bridge: 250-254, 481-486)
  TYPE      Peptide
EFFICACY    Lysosomal storage disease treatment, Enzyme replacement (alpha-N-acetylglucosaminidase)
COMMENT     Enzyme replacement therapy product
            Treatment of mucopolysaccharidosis IIIB
TARGET      NAGLU* [HSA_VAR:4669v1] [HSA:4669] [KO:K01205]
DBLINKS     CAS: 1802497-18-2
            PubChem: 405226451
///
ENTRY       D11200                      Drug
NAME        Pegilodecakin (USAN/INN)
FORMULA     C832H1315N229O246S12.(C2H4O)n
SEQUENCE    MSPGQGTQSE NSCTHFPGNL PNMLRDLRDA FSRVKTFFQM KDQLDNLLLK ESLLEDFKGY
            LGCQALSEMI QFYLEEVMPQ AENQDPDIKA HVNSLGENLK TLRLRLRRCH RFLPCENKSK
            AVEQVKNAFN KLQEKGIYKA MSEFDIFINY IEAYMTMKIR N
            (Disulfide bridge: 13-109, 63-115, 13'-109', 63'-115')
  TYPE      Peptide
EFFICACY    Antineoplastic
TARGET      IL10R [HSA:3587 3588] [KO:K05134 K05135]
DBLINKS     CAS: 1966111-35-2
            PubChem: 384585178
///
ENTRY       D11201                      Drug
NAME        Pegvorhyaluronidase alfa (USAN/INN)
FORMULA     C2327H3565N589O667S20.(C1371H2737O686)n
SEQUENCE    LNFRAPPVIP NVPFLWAWNA PSEFCLGKFD EPLDMSLFSF IGSPRINATG QGVTIFYVDR
            LGYYPYIDSI TGVTVNGGIP QKISLQDHLD KAKKDITFYM PVDNLGMAVI DWEEWRPTWA
            RNWKPKDVYK NRSIELVQQQ NVQLSLTEAT EKAKQEFEKA GKDFLVETIK LGKLLRPNHL
            WGYYLFPDCY NHHYKKPGYN GSCFNVEIKR NDDLSWLWNE STALYPSIYL NTQQSPVAAT
            LYVRNRVREA IRVSKIPDAK SPLPVFAYTR IVFTDQVLKF LSQDELVYTF GETVALGASG
            IVIWGTLSIM RSMKSCLLLD NYMETILNPY IINVTLAAKM CSQVLCQEQG VCIRKNWNSS
            DYLHLNPDNF AIQLEKGGKF TVRGKPTLED LEQFSEKFYC SCYSTLSCKE KADVKDTDAV
            DVCIADGVCI DAFLKPPMET EEPQIFY
            (Disulfide bridge: 25-316, 189-203, 341-352, 346-400, 402-408, 423-429)
  TYPE      Peptide
EFFICACY    Antineoplastic
DBLINKS     CAS: 1620390-06-8
            PubChem: 384585179
///
ENTRY       D11202                      Drug
NAME        Pelidotin (USAN)
FORMULA     C68H100N12O14S
EXACT_MASS  1340.7203
MOL_WEIGHT  1341.6586
EFFICACY    Antineoplastic
DBLINKS     CAS: 1438849-92-3
            PubChem: 384585180
ATOM        95
            1   C8x C    55.1600  -12.3200
            2   C8y C    55.1600  -13.7200
            3   C8x C    56.3500  -14.4200
            4   C8x C    57.6100  -13.7200
            5   C8x C    57.6100  -12.3200
            6   C8x C    56.3500  -11.6200
            7   C1b C    53.9700  -14.4200
            8   C1c C    53.9700  -15.8200
            9   N1b N    52.7800  -16.5200
            10  C8y C    55.1600  -16.5200
            11  S2x S    55.6500  -17.8500
            12  C8x C    56.9800  -17.8500
            13  C8x C    57.4000  -16.5200
            14  N5x N    56.2800  -15.6800
            15  C5a C    51.5900  -15.8200
            16  C1c C    50.4000  -16.5200
            17  O5a O    51.5900  -14.4200
            18  C1c C    49.2100  -15.8200
            19  O2a O    48.0200  -16.5200
            20  C1a C    50.4000  -17.9200
            21  C1y C    49.2100  -14.4200
            22  C1a C    48.0200  -17.9200
            23  C1x C    50.3300  -13.5800
            24  C1x C    49.9100  -12.2500
            25  C1x C    48.4400  -12.2500
            26  N1y N    48.0200  -13.5800
            27  C1b C    45.6400  -13.5800
            28  C5a C    46.8300  -14.2800
            29  O5a O    46.8300  -15.6800
            30  C1c C    44.4219  -14.2701
            31  C1c C    43.2405  -13.5750
            32  O2a O    44.4802  -15.6794
            33  C1a C    45.6969  -16.3166
            34  N1c N    42.0351  -14.2580
            35  C1c C    43.2519  -12.1800
            36  C1b C    44.4762  -11.4865
            37  C1a C    45.6605  -12.1834
            38  C1a C    42.0513  -11.4736
            39  C5a C    40.8639  -13.5691
            40  C1c C    39.6535  -14.2551
            41  O5a O    40.8752  -12.1800
            42  C1a C    42.0931  -15.6792
            43  N1b N    38.4334  -13.5371
            44  C1c C    39.6425  -15.6798
            45  C1a C    38.4077  -16.3802
            46  C1a C    40.8328  -16.3794
            47  C5a C    37.2243  -14.2216
            48  C1d C    36.0246  -13.5152
            49  O5a O    37.2127  -15.6097
            50  N1b N    34.8278  -14.1928
            51  C7a C    33.6528  -13.5011
            52  O7a O    32.4438  -14.1857
            53  O6a O    33.6645  -12.1100
            54  C1b C    31.2235  -13.4669
            55  C8y C    30.0140  -14.1511
            56  C8x C    28.8150  -13.4445
            57  C8x C    27.5964  -14.1337
            58  C8y C    27.5839  -15.5337
            59  C8x C    28.7830  -16.2402
            60  C8x C    30.0016  -15.5510
            61  N1b N    26.3596  -16.2261
            62  C5a C    25.1821  -15.5321
            63  C1c C    23.9738  -16.2156
            64  O5a O    25.1946  -14.1400
            65  N1b N    22.7539  -15.4963
            66  C1b C    23.9615  -17.6398
            67  C1b C    25.1519  -18.3409
            68  C1b C    25.1399  -19.7400
            69  N1b N    26.3389  -20.4461
            70  C5a C    27.5455  -19.7631
            71  N1a N    28.7668  -20.4827
            72  O5a O    27.5573  -18.3402
            73  C5a C    21.5435  -16.1802
            74  C1c C    20.3456  -15.4735
            75  O5a O    21.5306  -17.5697
            76  N1b N    19.1467  -16.1509
            77  C1c C    20.3586  -14.0700
            78  C1a C    21.5861  -13.3764
            79  C1a C    19.1612  -13.3638
            80  C5a C    17.9739  -15.4592
            81  O5a O    16.7627  -16.1436
            82  C1b C    17.9868  -14.0700
            83  C1b C    16.7738  -13.3765
            84  C1b C    16.7677  -11.9704
            85  C1b C    18.0012  -11.2508
            86  C1b C    18.0012   -9.8508
            87  N1y N    19.1970   -9.1606
            88  C5x C    20.3222   -9.9796
            89  C2x C    21.4448   -9.1628
            90  C2x C    21.0149   -7.8428
            91  C5x C    19.6267   -7.8437
            92  O5x O    20.3226  -11.4098
            93  O5x O    18.7934   -6.6957
            94  C1a C    35.3246  -12.3028
            95  C1a C    36.7246  -12.3028
BOND        99
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     8   7 1 #Up
            9     8   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 2
            16    9  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1 #Up
            21   16  20 1 #Down
            22   18  21 1
            23   19  22 1
            24   21  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   27  28 1
            30   28  26 1
            31   28  29 2
            32   27  30 1
            33   30  31 1
            34   30  32 1 #Up
            35   32  33 1
            36   31  34 1
            37   31  35 1
            38   35  36 1
            39   36  37 1
            40   35  38 1 #Up
            41   34  39 1
            42   39  40 1
            43   39  41 2
            44   34  42 1
            45   40  43 1
            46   40  44 1 #Down
            47   44  45 1
            48   44  46 1
            49   43  47 1
            50   47  48 1
            51   47  49 2
            52   48  50 1
            53   50  51 1
            54   51  52 1
            55   51  53 2
            56   52  54 1
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   55  60 1
            64   58  61 1
            65   61  62 1
            66   62  63 1
            67   62  64 2
            68   63  65 1
            69   63  66 1 #Down
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   70  72 2
            76   65  73 1
            77   73  74 1
            78   73  75 2
            79   74  76 1
            80   74  77 1 #Up
            81   77  78 1
            82   77  79 1
            83   76  80 1
            84   80  81 2
            85   80  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 2
            94   90  91 1
            95   87  91 1
            96   88  92 2
            97   91  93 2
            98   48  94 1
            99   48  95 1
///
ENTRY       D11203                      Drug
NAME        Mirogabalin (USAN/INN)
FORMULA     C12H19NO2
EXACT_MASS  209.1416
MOL_WEIGHT  209.2848
REMARK      ATC code: N02BG11
            Chemical structure group: DG02947
            Product (DG02947): D10790<JP>
EFFICACY    Pain relief
COMMENT     Treatment of fibromyalgia
TARGET      CACNA2D1 [HSA:781] [KO:K04858]
            CACNA2D2 [HSA:9254] [KO:K04859]
DBLINKS     CAS: 1138245-13-2
            PubChem: 384585181
ATOM        15
            1   C1y C    18.2665  -16.5201
            2   C1y C    18.2665  -15.1141
            3   C1x C    19.6725  -15.1141
            4   C1z C    19.6725  -16.5201
            5   C2x C    16.9308  -16.9419
            6   C2y C    16.0872  -15.8171
            7   C1x C    16.9308  -14.6923
            8   C1b C    14.6813  -15.8171
            9   C1a C    13.9783  -14.6220
            10  C1b C    20.8676  -17.2231
            11  C6a C    22.0627  -16.5201
            12  O6a O    23.2578  -17.2231
            13  O6a O    22.0627  -15.1141
            14  C1b C    19.6725  -17.9261
            15  N1a N    20.8676  -18.6291
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     2   7 1
            9     6   8 1
            10    8   9 1
            11   10   4 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    4  14 1 #Up
            16   14  15 1
///
ENTRY       D11204                      Drug
NAME        Octreotide hydrochloride (USAN)
FORMULA     C49H66N10O10S2. 2HCl
EXACT_MASS  1090.3938
MOL_WEIGHT  1092.1612
CLASS       Hormonal agent
             DG01588  Somatostatin receptor agonist
REMARK      Chemical structure group: DG00501
            Product (DG00501): D02250<JP> D06495<US>
EFFICACY    Antisecretory (hormone), Somatostatin receptor agonist
TARGET      SSTR2 [HSA:6752] [KO:K04218]
INTERACTION  
DBLINKS     CAS: 1607842-55-6
            PubChem: 384585182
ATOM        73
            1   C8y C    22.1216  -21.9115
            2   C8x C    21.4215  -23.1016
            3   C8x C    22.1216  -24.3617
            4   C8x C    23.5217  -24.3617
            5   C8x C    24.2217  -23.1716
            6   C8y C    23.5217  -21.9115
            7   N4x N    23.9417  -20.5814
            8   C8x C    22.8216  -19.7414
            9   C8y C    21.7015  -20.5814
            10  N1b N    14.4210  -13.5810
            11  C1y C    15.6111  -14.2810
            12  C1x C    16.8712  -13.5810
            13  S3x S    18.0613  -14.2810
            14  S3x S    19.2514  -13.5810
            15  C1x C    20.5114  -14.2810
            16  C1y C    21.7015  -13.5810
            17  N1x N    22.8916  -14.2810
            18  C5x C    15.6111  -15.6811
            19  O5x O    14.4210  -16.3811
            20  C5x C    24.1517  -13.5810
            21  C1y C    25.3418  -14.2810
            22  O5x O    24.1517  -12.1809
            23  N1x N    25.3418  -15.6811
            24  C1c C    26.6019  -13.5810
            25  O1a O    27.7920  -14.2810
            26  C1a C    26.6019  -12.1809
            27  C5x C    24.1517  -16.3811
            28  C1y C    24.1517  -17.7812
            29  O5x O    22.8916  -15.6811
            30  N1x N    22.8916  -18.4813
            31  C5x C    21.7015  -17.7812
            32  C1y C    20.4414  -18.4813
            33  O5x O    21.7015  -16.3811
            34  N1x N    19.2514  -17.7812
            35  C5x C    18.0613  -18.4813
            36  C1y C    16.8012  -17.7812
            37  C1b C    15.6111  -18.4813
            38  N1x N    16.8012  -16.3811
            39  O5x O    18.0613  -19.8814
            40  C8y C    15.6111  -19.8814
            41  C5a C    21.7015  -12.1809
            42  O5a O    22.8916  -11.4808
            43  N1b N    20.5114  -11.4808
            44  C1c C    20.5114  -10.0807
            45  C1c C    19.2514   -9.3807
            46  C1b C    21.7015   -9.3807
            47  O1a O    22.8916  -10.0807
            48  C1a C    18.0613  -10.0807
            49  O1a O    19.2514   -7.9806
            50  C5a C    13.2309  -14.2810
            51  C1c C    11.9708  -13.5810
            52  O5a O    13.2309  -15.6811
            53  N1a N    11.9708  -12.1809
            54  C1b C    10.7808  -14.2810
            55  C8x C    14.4210  -20.5814
            56  C8x C    14.4210  -21.9815
            57  C8x C    15.6111  -22.6816
            58  C8x C    16.8012  -21.9815
            59  C8x C    16.8012  -20.5814
            60  C1b C    20.4414  -19.8814
            61  C1b C    25.3418  -18.4813
            62  C1b C    26.5319  -17.7812
            63  C1b C    27.7920  -18.4813
            64  C1b C    28.9820  -17.7812
            65  N1a N    30.1721  -18.4813
            66  C8y C     9.5907  -13.5810
            67  C8x C     9.5907  -12.1809
            68  C8x C     8.3306  -11.4808
            69  C8x C     7.1405  -12.1809
            70  C8x C     7.1405  -13.5810
            71  C8x C     8.3306  -14.2810
            72  X   Cl    8.4700  -19.8800
            73  X   Cl    8.4700  -21.7000
BOND        75
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
///
ENTRY       D11205                      Drug
NAME        Adagloxad simolenin (USAN)
EFFICACY    Antineoplastic, Immunostimulant
DBLINKS     CAS: 1458687-85-8
            PubChem: 384585183
///
ENTRY       D11206                      Drug
NAME        Prexasertib (USAN/INN)
FORMULA     C18H19N7O2
EXACT_MASS  365.16
MOL_WEIGHT  365.3892
EFFICACY    Antineoplastic, Checkpoint kinase inhibitor
COMMENT     Treatment of advanced cancer
TARGET      CHEK1 [HSA:1111] [KO:K02216]
DBLINKS     CAS: 1234015-52-1
            PubChem: 384585184
ATOM        27
            1   C8x C     6.4400  -17.7800
            2   C8x C     6.4400  -19.1800
            3   C8x C     7.6300  -19.8800
            4   C8y C     8.8900  -19.1800
            5   C8y C     8.8900  -17.7800
            6   C8y C     7.6300  -17.0800
            7   O2a O     7.6300  -15.6800
            8   C1a C     6.4400  -14.9800
            9   C8y C    10.0800  -17.0800
            10  C8x C    11.3400  -17.6400
            11  C8y C    12.3200  -16.5900
            12  N5x N    11.6200  -15.4000
            13  N4x N    10.2200  -15.6800
            14  O2a O    10.0800  -19.8800
            15  C1b C    11.2700  -19.1800
            16  C1b C    12.4600  -19.8800
            17  C1b C    13.6500  -19.1800
            18  N1a N    14.8400  -19.8800
            19  N1b N    13.5100  -17.2900
            20  C8y C    14.7000  -16.5900
            21  N5x N    15.9181  -17.2801
            22  C8x C    17.1248  -16.5703
            23  C8y C    17.1834  -15.1703
            24  N5x N    15.8953  -14.4802
            25  C8x C    14.6886  -15.1900
            26  C3b C    18.3657  -14.4957
            27  N3a N    19.5781  -13.7957
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 1
            15    4  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 3
///
ENTRY       D11207                      Drug
NAME        Cadazolid (USAN/INN)
FORMULA     C29H29F2N3O8
EXACT_MASS  585.1923
MOL_WEIGHT  585.5527
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Oxazolidinones
            Treatment of Clostridium difficile infection
TARGET      50S ribosomal subunit
DBLINKS     CAS: 1025097-10-2
            PubChem: 384585185
            PDB-CCD: JJH
ATOM        42
            1   C8x C    12.9077  -17.3234
            2   C8y C    12.9077  -18.7259
            3   C8x C    14.0998  -19.4271
            4   C8x C    15.3620  -18.7259
            5   C8y C    15.3620  -17.3234
            6   C8y C    14.0998  -16.6222
            7   O2a O    16.5541  -16.5521
            8   X   F    14.0998  -15.2198
            9   N1y N    11.7156  -19.4271
            10  C1x C    10.3833  -19.0064
            11  C1y C     9.6120  -20.1283
            12  O7x O    10.4534  -21.2503
            13  C7x C    11.7156  -20.8295
            14  O6a O    12.9077  -21.6009
            15  C1b C     8.2095  -20.1984
            16  O1a O     7.4382  -19.0064
            17  C1b C    17.8163  -17.1832
            18  C1z C    19.0083  -16.4119
            19  C1x C    19.0083  -15.0094
            20  C1x C    20.1303  -14.3082
            21  N1y N    21.3925  -14.9393
            22  C1x C    21.3925  -16.3417
            23  C1x C    20.2004  -17.1131
            24  O1a O    19.0083  -17.8143
            25  C8y C    22.5846  -14.2381
            26  C8y C    22.5846  -12.8356
            27  C8x C    23.7766  -12.1344
            28  C8y C    25.0388  -12.7655
            29  C8y C    25.0388  -14.1680
            30  C8x C    23.8467  -14.8692
            31  X   F    21.3224  -12.1344
            32  C8y C    26.3010  -12.1344
            33  C8y C    27.4931  -12.8356
            34  C8x C    27.4931  -14.2381
            35  N4y N    26.2309  -14.9393
            36  C6a C    28.6852  -12.1344
            37  O6a O    29.8772  -12.8356
            38  O6a O    28.6852  -10.7320
            39  O5x O    26.3010  -10.7320
            40  C1y C    26.2309  -16.3417
            41  C1x C    25.5297  -17.5338
            42  C1x C    26.9321  -17.5338
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     6   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   13  14 2
            16   11  15 1 #Up
            17   15  16 1
            18    7  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   18  24 1
            27   21  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   26  31 1
            35   28  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   29  35 1
            40   33  36 1
            41   36  37 1
            42   36  38 2
            43   32  39 2
            44   35  40 1
            45   41  42 1
            46   42  40 1
            47   40  41 1
///
ENTRY       D11208                      Drug
NAME        Elafibranor (USAN)
FORMULA     C22H24O4S
EXACT_MASS  384.1395
MOL_WEIGHT  384.4886
EFFICACY    Antihyperlipidemic, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
COMMENT     Treatment of non-alcoholic steato-hepatitis, reducing cardiometabolic risk factors in patients with diabetes and pre-diabetes
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
DBLINKS     CAS: 824932-88-9
            PubChem: 384585186
ATOM        27
            1   C8x C     9.3800  -17.7100
            2   C8y C     9.3800  -16.3100
            3   C8x C    10.5700  -15.6100
            4   C8x C    11.8300  -16.3100
            5   C8y C    11.8300  -17.7100
            6   C8x C    10.5700  -18.4100
            7   C5a C    13.0200  -18.4100
            8   C2b C    14.2100  -17.7100
            9   O5a O    13.0200  -19.8100
            10  C2b C    15.4000  -18.4100
            11  C8y C    16.5900  -17.7100
            12  C8x C    16.5900  -16.3100
            13  C8y C    17.8500  -15.6100
            14  C8y C    19.0400  -16.3100
            15  C8y C    19.0400  -17.7100
            16  C8x C    17.8500  -18.4100
            17  C1a C    17.8500  -14.2100
            18  O2a O    20.2300  -15.6100
            19  C1d C    21.4200  -16.3100
            20  C6a C    22.6100  -15.6100
            21  O6a O    23.8000  -16.3100
            22  O6a O    22.6100  -14.2100
            23  C1a C    20.0200  -19.1100
            24  C1a C    20.7200  -17.5000
            25  C1a C    22.1200  -17.5000
            26  S2a S     8.1900  -15.6100
            27  C1a C     7.0000  -16.3100
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   15  23 1
            25   19  24 1
            26   19  25 1
            27    2  26 1
            28   26  27 1
///
ENTRY       D11209                      Drug
NAME        Entospletinib (USAN/INN)
FORMULA     C23H21N7O
EXACT_MASS  411.1808
MOL_WEIGHT  411.4591
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
COMMENT     Treatment of lymphoma and leukemia
TARGET      SYK [HSA:6850] [KO:K05855]
INTERACTION  
DBLINKS     CAS: 1229208-44-9
            PubChem: 384585187
            PDB-CCD: CG9
ATOM        31
            1   C8y C    13.6467  -19.6650
            2   C8y C    13.6467  -21.0646
            3   C8x C    14.8588  -21.7645
            4   C8x C    16.0710  -21.0646
            5   C8y C    16.0710  -19.6650
            6   C8x C    14.8588  -18.9652
            7   N4x N    12.3156  -19.2325
            8   N5x N    11.4929  -20.3648
            9   C8x C    12.3156  -21.4971
            10  C8y C    17.3017  -18.9542
            11  C8x C    18.5066  -19.6497
            12  N4y N    19.7186  -18.9498
            13  C8y C    19.7186  -17.5502
            14  C8y C    18.5137  -16.8547
            15  N5x N    17.3016  -17.5546
            16  C8x C    21.0498  -19.3822
            17  C8x C    21.8724  -18.2499
            18  N5x N    21.0496  -17.1176
            19  N1b N    18.5139  -15.4665
            20  C8y C    19.7497  -14.7528
            21  C8x C    20.9566  -15.4497
            22  C8x C    22.1686  -14.7497
            23  C8y C    22.1686  -13.3501
            24  C8x C    20.9616  -12.6534
            25  C8x C    19.7496  -13.3532
            26  N1y N    23.3852  -12.6476
            27  C1x C    24.5973  -13.3472
            28  C1x C    25.8092  -12.6473
            29  O2x O    25.8091  -11.2477
            30  C1x C    24.5971  -10.5481
            31  C1x C    23.3851  -11.2480
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    5  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 2
            22   14  19 1
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   20  25 1
            30   23  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   26  31 1
///
ENTRY       D11210                      Drug
NAME        Flortaucipir F 18 (USAN);
            Flortaucipir (18F) (INN);
            Tauvid (TN)
FORMULA     C16H10FN3
EXACT_MASS  262.0884
MOL_WEIGHT  263.2691
REMARK      Product: D11210<US>
EFFICACY    Diagnostic aid
COMMENT     Imaging to distinctive characteristic of Alzheimer's disease in the brain called tau pathology.
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 1522051-90-6
            PubChem: 384585188
ATOM        20
            1   C8x C    22.1900   -9.8000
            2   C8y C    22.1900  -11.2000
            3   C8x C    23.4024  -11.9000
            4   N5x N    24.6149  -11.2000
            5   C8y C    24.6149   -9.8000
            6   C8x C    23.4024   -9.1000
            7   C8y C    20.9776  -11.9000
            8   C8x C    19.7821  -11.2096
            9   C8x C    18.5696  -11.9095
            10  C8y C    18.5694  -13.3095
            11  C8y C    19.7649  -13.9999
            12  C8x C    20.9774  -13.3000
            13  C8y C    17.5434  -14.2331
            14  C8y C    18.1047  -15.4944
            15  N4x N    19.4777  -15.3502
            16  C8x C    16.1510  -14.0866
            17  N5x N    15.3280  -15.2191
            18  C8x C    15.8894  -16.4804
            19  C8x C    17.2817  -16.6269
            20  X   F    25.8460   -9.0890
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   13  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   14  19 2
            23    5  20 1
///
ENTRY       D11211                      Drug
NAME        Icosabutate (USAN/INN)
FORMULA     C24H38O3
EXACT_MASS  374.2821
MOL_WEIGHT  374.5567
EFFICACY    Antihyperlipidemic
COMMENT     Treatment of dyslipidemia
DBLINKS     CAS: 1253909-57-7
            PubChem: 384585189
ATOM        27
            1   C1c C     6.0364  -16.4945
            2   O2a O     7.2296  -17.1964
            3   C6a C     4.8432  -17.1964
            4   C1b C     8.4228  -16.4945
            5   C1b C     9.6160  -17.1964
            6   C1b C    10.8794  -16.4945
            7   C1b C    12.0726  -17.1964
            8   C2b C    13.2658  -16.4945
            9   C2b C    14.6696  -16.4945
            10  C1b C    15.8628  -17.1964
            11  C2b C    17.1262  -16.4945
            12  C2b C    18.5299  -16.4945
            13  C1b C    19.7231  -17.1964
            14  C2b C    20.9163  -16.4945
            15  C2b C    22.3201  -16.4945
            16  C1b C    23.5133  -17.1964
            17  C2b C    24.7767  -16.4945
            18  C2b C    26.1805  -16.4945
            19  C1b C    27.3737  -17.1964
            20  C2b C    28.5669  -16.4945
            21  C2b C    29.9706  -16.4945
            22  C1b C    31.2340  -17.1964
            23  C1a C    32.4272  -16.4945
            24  C1b C     6.0361  -15.1201
            25  C1a C     4.8115  -14.4133
            26  O6a O     3.6255  -16.5065
            27  O6a O     4.8550  -18.6198
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23    1  24 1
            24   24  25 1
            25    3  26 1
            26    3  27 2
///
ENTRY       D11212                      Drug
NAME        Lotilaner (USAN/INN)
FORMULA     C20H14Cl3F6N3O3S
EXACT_MASS  594.9726
MOL_WEIGHT  596.7579
EFFICACY    Antiparasitic
COMMENT     Treatment of animal tick and flea infestation
DBLINKS     CAS: 1369852-71-0
            PubChem: 384585190
ATOM        36
            1   C8y C    10.3182  -15.9337
            2   C8y C    10.3182  -17.3372
            3   C8y C    11.5112  -18.0390
            4   C8x C    12.7744  -17.3372
            5   C8y C    12.7744  -15.9337
            6   C8x C    11.5112  -15.2320
            7   X   Cl   11.5112  -19.4425
            8   X   Cl    9.1252  -18.0390
            9   X   Cl    9.1252  -15.2320
            10  C1z C    13.9674  -15.2320
            11  N2x N    15.8621  -13.8986
            12  C2y C    16.2832  -15.2320
            13  C1x C    15.0902  -16.0741
            14  O2x O    14.4586  -13.8986
            15  C1d C    12.9849  -14.2495
            16  X   F    12.0024  -13.2670
            17  X   F    11.5814  -14.2495
            18  X   F    12.9849  -12.8460
            19  C8y C    17.4762  -15.9337
            20  C8x C    17.9674  -17.2671
            21  C8y C    19.3008  -17.2671
            22  C8y C    19.7218  -15.8635
            23  S2x S    18.5288  -15.0916
            24  C1a C    20.1429  -18.3197
            25  C5a C    20.9148  -15.1618
            26  N1b N    22.1078  -15.8635
            27  O5a O    20.9148  -13.7582
            28  C1b C    23.3008  -15.1618
            29  C5a C    24.4938  -15.8635
            30  N1b N    25.7570  -15.1618
            31  O5a O    24.4938  -17.2671
            32  C1b C    26.9500  -15.8635
            33  C1d C    28.1567  -15.1801
            34  X   F    29.3691  -14.4801
            35  X   F    27.4567  -13.9677
            36  X   F    28.8567  -16.3925
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     2   8 1
            9     1   9 1
            10   10   5 1 #Up
            11   11  12 2
            12   12  13 1
            13   13  10 1
            14   10  14 1
            15   11  14 1
            16   10  15 1 #Down
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   19  23 1
            25   21  24 1
            26   25  26 1
            27   25  22 1
            28   25  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 2
            33   30  32 1
            34   12  19 1
            35   32  33 1
            36   33  34 1
            37   33  35 1
            38   33  36 1
///
ENTRY       D11213                      Drug
NAME        Olesoxime (USAN/INN)
FORMULA     C27H45NO
EXACT_MASS  399.3501
MOL_WEIGHT  399.6523
EFFICACY    Neuroprotectant
COMMENT     Treatment of neurodegenerative diseases
DBLINKS     CAS: 22033-87-0
            PubChem: 384585191
ATOM        29
            1   C1x C     6.6500  -13.5100
            2   C2y C     6.6500  -14.9100
            3   C2x C     7.8624  -15.6100
            4   C2y C     9.0749  -14.9100
            5   C1z C     9.0749  -13.5100
            6   C1x C     7.8624  -12.8100
            7   C1x C    10.2873  -15.6100
            8   C1x C    11.4997  -14.9100
            9   C1y C    11.4997  -13.5100
            10  C1y C    10.2873  -12.8100
            11  C1y C    12.7122  -12.8100
            12  C1z C    12.7122  -11.4100
            13  C1x C    11.4997  -10.7100
            14  C1x C    10.2873  -11.4100
            15  C1x C    15.1370  -12.8100
            16  C1x C    15.1370  -11.4100
            17  C1y C    13.9246  -10.7100
            18  N2b N     5.4376  -15.6100
            19  O1b O     4.2421  -14.9196
            20  C1c C    13.9246   -9.3100
            21  C1b C    15.1411   -8.6077
            22  C1a C    12.7162   -8.6123
            23  C1b C    16.3386   -9.2992
            24  C1b C    17.5249   -8.6143
            25  C1c C    18.7167   -9.3026
            26  C1a C    19.9059   -8.6161
            27  C1a C    18.7167  -10.7097
            28  C1a C     9.0749  -12.1100
            29  C1a C    12.7122  -10.0100
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   18  19 1
            23   17  20 1
            24   20  21 1
            25   20  22 1 #Down
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 1
            31    5  28 1 #Up
            32   12  29 1 #Up
///
ENTRY       D11214                      Drug
NAME        Oliceridine (USAN/INN);
            Olinvyk (TN)
FORMULA     C22H30N2O2S
EXACT_MASS  386.2028
MOL_WEIGHT  386.5508
REMARK      ATC code: N02AX07
            Product: D11214<US>
EFFICACY    Analgesic, Pain relief
COMMENT     Treatment of moderate to severe pain
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            ARRB [HSA:408 409] [KO:K04439]
INTERACTION  
DBLINKS     CAS: 1401028-24-7
            PubChem: 384585192
ATOM        27
            1   C8y C     8.4700  -21.2100
            2   C1b C     9.6600  -21.9100
            3   N1b N    10.8500  -21.2100
            4   C1b C    12.0400  -21.9100
            5   C1b C    13.2300  -21.2100
            6   C1z C    14.4200  -21.9100
            7   C1x C    14.4200  -23.3100
            8   C1x C    15.6100  -24.0100
            9   O2x O    16.8700  -23.3100
            10  C1z C    16.8700  -21.9100
            11  C1x C    15.6100  -21.2100
            12  C8y C    14.4200  -20.5100
            13  C8x C    15.6100  -19.8100
            14  C8x C    15.6100  -18.4100
            15  C8x C    14.4200  -17.7100
            16  C8x C    13.2300  -18.4100
            17  N5x N    13.2300  -19.8100
            18  C1x C    18.7600  -20.5800
            19  C1x C    19.1800  -21.9100
            20  C1x C    17.9900  -22.7500
            21  C1x C    17.3600  -20.5800
            22  C8x C     6.6500  -19.8800
            23  C8x C     6.2300  -21.2100
            24  S2x S     7.3500  -22.0500
            25  C8y C     8.0500  -19.8800
            26  O2a O     8.8776  -18.7508
            27  C1a C    10.2825  -18.7643
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   5 1 #Down
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    6  12 1 #Up
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   18  19 1
            20   19  20 1
            21   20  10 1
            22   10  21 1
            23   18  21 1
            24   22  23 2
            25   23  24 1
            26   24   1 1
            27    1  25 2
            28   22  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       D11215                      Drug
NAME        Ponesimod (USAN/INN);
            Ponvory (TN)
FORMULA     C23H25ClN2O4S
EXACT_MASS  460.1224
MOL_WEIGHT  460.9736
REMARK      ATC code: L04AA50
            Product: D11215<US>
EFFICACY    Immunomodulator, Sphingosine-1-phosphate receptor agonist
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Treatment of multiple sclerosis, chronic graft- versus-host disease
TARGET      S1PR1 [HSA:1901] [KO:K04288]
INTERACTION  
DBLINKS     CAS: 854107-55-4
            PubChem: 384585193
ATOM        31
            1   C8x C     8.1900  -13.5800
            2   C8x C     8.1900  -14.9800
            3   C8y C     9.3800  -15.6800
            4   C8y C    10.6400  -14.9800
            5   C8x C    10.6400  -13.5800
            6   C8x C     9.3800  -12.8800
            7   N1y N    11.8300  -15.6800
            8   C2y C    12.2500  -17.0100
            9   S2x S    13.6500  -17.0100
            10  C2y C    14.0700  -15.7500
            11  C5x C    12.9500  -14.9100
            12  C8y C    16.4500  -15.7500
            13  C8x C    16.4500  -17.1500
            14  C8x C    17.6400  -17.8500
            15  C8y C    18.9000  -17.1500
            16  C8y C    18.9000  -15.7500
            17  C8x C    17.6400  -15.0500
            18  C2b C    15.2600  -15.0500
            19  N2b N    11.4224  -18.1392
            20  X   Cl   20.1066  -15.0400
            21  O2a O    20.1066  -17.8600
            22  C1b C    21.3163  -17.1747
            23  C1c C    22.5366  -17.8930
            24  C1b C    23.7458  -17.2087
            25  O1a O    24.9452  -17.9151
            26  O1a O    22.5243  -19.3199
            27  O5x O    12.9788  -13.5103
            28  C1a C     9.3628  -17.0799
            29  C1b C    12.0432  -19.3786
            30  C1b C    13.4382  -19.3914
            31  C1a C    14.1268  -20.6099
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   12  18 1
            20   18  10 2
            21    8  19 2
            22   16  20 1
            23   15  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 1 #Up
            29   11  27 2
            30    3  28 1
            31   19  29 1
            32   29  30 1
            33   30  31 1
///
ENTRY       D11216                      Drug
NAME        Presatovir (USAN/INN)
FORMULA     C24H30ClN7O3S
EXACT_MASS  531.1819
MOL_WEIGHT  532.0581
EFFICACY    Antiviral
COMMENT     Treatment of respiratory syncytial virus (RSV)
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 1353625-73-6
            PubChem: 384585194
ATOM        36
            1   C1x C    15.5883  -19.3494
            2   C1x C    15.5883  -20.7465
            3   C1x C    16.7982  -21.4450
            4   C1x C    18.0082  -20.7465
            5   C1y C    18.0082  -19.3494
            6   N1y N    16.7982  -18.6509
            7   C5a C    16.7982  -17.2540
            8   C8y C    15.5716  -16.5456
            9   O5a O    17.9913  -16.5651
            10  C8y C    15.5719  -15.1583
            11  C8x C    14.3621  -14.4596
            12  C8x C    13.1520  -15.1578
            13  C8y C    13.1517  -16.5451
            14  C8x C    14.3615  -17.2440
            15  N1b N    16.7942  -14.4528
            16  X   Cl   11.9311  -17.2495
            17  S4a S    16.7944  -13.0627
            18  C8y C    19.2367  -18.6399
            19  N5x N    20.5037  -19.2039
            20  N4y N    21.4316  -18.1732
            21  C8y C    20.7381  -16.9722
            22  C8x C    19.3816  -17.2606
            23  C8x C    22.8287  -18.1731
            24  C8y C    23.5272  -16.9631
            25  C8y C    22.8336  -15.7622
            26  N5x N    21.4366  -15.7623
            27  C1a C    24.9487  -16.9628
            28  N1y N    23.5263  -14.5628
            29  C1x C    24.9484  -14.5598
            30  C1x C    25.3887  -13.2040
            31  C1y C    24.2354  -12.3664
            32  C1x C    23.0823  -13.2043
            33  N1a N    24.2352  -10.9671
            34  O3c O    18.1915  -13.0627
            35  O3c O    15.3973  -13.0627
            36  C1a C    16.7944  -11.6656
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   10  15 1
            17   13  16 1
            18   15  17 1
            19    5  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   18  22 1
            25   20  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   28  32 1
            37   31  33 1 #Up
            38   17  34 2
            39   17  35 2
            40   17  36 1
///
ENTRY       D11217                      Drug
NAME        Ruzasvir (USAN/INN)
FORMULA     C49H55FN10O7S
EXACT_MASS  946.396
MOL_WEIGHT  947.0872
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
EFFICACY    Antiviral, NS5A inhibitor
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1613081-64-3
            PubChem: 384585195
ATOM        68
            1   C8y C    22.1900  -44.2400
            2   N4y N    22.8900  -45.4300
            3   C1y C    24.2200  -45.4300
            4   O2x O    24.9900  -44.2400
            5   C8y C    24.2900  -42.9800
            6   C8y C    22.8200  -43.0500
            7   C8x C    24.9200  -41.7900
            8   C8y C    24.2200  -40.6000
            9   C8x C    22.8200  -40.6000
            10  C8y C    22.1200  -41.8600
            11  C8y C    24.9200  -39.4100
            12  N5x N    26.2500  -39.4100
            13  C8y C    26.8100  -38.2200
            14  N4x N    25.8300  -37.2400
            15  C8x C    24.5700  -38.0100
            16  C1y C    28.1400  -37.8700
            17  C1x C    29.2600  -38.7800
            18  C1x C    30.3800  -38.0100
            19  C1x C    30.1000  -36.5400
            20  N1y N    28.7000  -36.5400
            21  C5a C    28.0000  -35.2800
            22  C1c C    28.6300  -34.0900
            23  O5a O    26.6000  -35.2800
            24  C1c C    30.0300  -34.0900
            25  C1a C    30.7300  -32.9000
            26  C1a C    30.7300  -35.2800
            27  N1b N    27.9300  -32.9000
            28  C7a C    28.7000  -31.6400
            29  O7a O    30.0300  -31.6400
            30  C1a C    30.8000  -30.3800
            31  O6a O    28.0000  -30.4500
            32  C8y C    24.9900  -46.6900
            33  C8x C    24.4300  -47.9500
            34  N5x N    25.5500  -48.8600
            35  C8y C    26.6700  -48.1600
            36  S2x S    26.3900  -46.6900
            37  C1y C    27.9300  -48.7200
            38  C8x C    20.7900  -44.5200
            39  C8y C    20.6500  -45.9200
            40  C8y C    21.9100  -46.4800
            41  C8x C    19.5300  -46.7600
            42  C8y C    19.6700  -48.1600
            43  C8x C    21.0000  -48.7200
            44  C8x C    22.1200  -47.8800
            45  C8y C    18.4800  -48.8600
            46  C8x C    17.1637  -48.2686
            47  N4x N    16.2290  -49.2967
            48  C8y C    16.8989  -50.5730
            49  N5x N    18.3068  -50.2563
            50  C1y C    16.2392  -51.6794
            51  N1y N    14.8429  -51.6445
            52  C1x C    14.3232  -52.8926
            53  C1x C    15.4213  -53.8255
            54  C1x C    16.5576  -53.0856
            55  C5a C    14.1714  -50.4383
            56  C1c C    12.7701  -50.4750
            57  O5a O    14.8994  -49.2652
            58  C1c C    12.0421  -51.6481
            59  C1a C    10.7124  -51.6866
            60  C1a C    12.7136  -52.8544
            61  N1b N    12.1002  -49.1988
            62  C7a C    10.6989  -49.2356
            63  O7a O     9.9709  -50.4086
            64  C1a C     8.6413  -50.3771
            65  O6a O    10.0290  -47.9593
            66  X   F    20.7200  -41.8600
            67  C1x C    28.7483  -49.8319
            68  C1x C    29.2995  -48.5450
BOND        77
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   11  15 2
            18   16  13 1 #Up
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   20  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   24  26 1
            30   22  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   28  31 2
            35    3  32 1 #Up
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   32  36 1
            41   35  37 1
            42    1  38 2
            43   38  39 1
            44   39  40 1
            45    2  40 1
            46   39  41 2
            47   41  42 1
            48   42  43 2
            49   43  44 1
            50   40  44 2
            51   42  45 1
            52   45  46 2
            53   46  47 1
            54   47  48 1
            55   48  49 2
            56   45  49 1
            57   50  48 1 #Down
            58   50  51 1
            59   51  52 1
            60   52  53 1
            61   53  54 1
            62   50  54 1
            63   51  55 1
            64   55  56 1
            65   55  57 2
            66   56  58 1
            67   58  59 1
            68   58  60 1
            69   56  61 1 #Down
            70   61  62 1
            71   62  63 1
            72   63  64 1
            73   62  65 2
            74   10  66 1
            75   67  68 1
            76   68  37 1
            77   37  67 1
///
ENTRY       D11218                      Drug
NAME        Cibinetide (USAN/INN)
FORMULA     C51H84N16O21
EXACT_MASS  1256.5997
MOL_WEIGHT  1257.3073
EFFICACY    Analgesic, Anti-inflammatory
COMMENT     Activation of repair and inhibition of inflammatory mechanisms
DBLINKS     CAS: 1208243-50-8
            PubChem: 384585196
ATOM        88
            1   C5a C    12.8100  -20.5100
            2   N1b N    14.0000  -21.2100
            3   C1y C    11.6200  -21.2100
            4   O5a O    12.8100  -19.1100
            5   N1x N    10.5000  -20.4400
            6   C5x C     9.3800  -21.2100
            7   C1x C     9.8000  -22.5400
            8   C1x C    11.2000  -22.5400
            9   O5x O     8.1900  -20.5100
            10  C1c C    15.2181  -20.5199
            11  C5a C    16.3995  -21.2150
            12  C1b C    15.1598  -19.1106
            13  N1b N    17.6049  -20.5320
            14  O5a O    16.3881  -22.6100
            15  C1c C    18.7761  -21.2209
            16  C1b C    16.3639  -18.3472
            17  C6a C    16.3756  -16.9420
            18  O6a O    17.5980  -16.2497
            19  O6a O    15.1714  -16.2333
            20  C5a C    19.9865  -20.5350
            21  N1b N    21.2066  -21.2530
            22  C1b C    18.7648  -22.6100
            23  C1b C    19.9679  -23.3178
            24  C5a C    19.9565  -24.7100
            25  N1a N    21.1584  -25.4170
            26  O5a O    18.7335  -25.4029
            27  O5a O    19.9976  -19.1102
            28  C1c C    22.4157  -20.5685
            29  C5a C    23.6154  -21.2748
            30  C1b C    22.4274  -19.1803
            31  C1c C    23.6249  -18.5020
            32  C1a C    24.7960  -19.1910
            33  C1a C    23.5671  -17.0808
            34  N1b N    24.8122  -20.5972
            35  O5a O    23.6036  -22.6799
            36  C1c C    25.9872  -21.2890
            37  C5a C    27.1962  -20.6044
            38  C1b C    25.9754  -22.6800
            39  N1b N    28.4165  -21.3231
            40  O5a O    27.2078  -19.1802
            41  C1b C    27.1778  -23.3879
            42  C6a C    27.1660  -24.7800
            43  O6a O    28.3680  -25.4877
            44  O6a O    25.9431  -25.4722
            45  C1c C    29.6260  -20.6390
            46  C5a C    30.8250  -21.3455
            47  C1b C    29.6382  -19.2503
            48  N1b N    32.0227  -20.6680
            49  O5a O    30.8127  -22.7499
            50  C1b C    30.8353  -18.5728
            51  C1b C    30.8472  -17.1502
            52  N1b N    32.0827  -16.4504
            53  C2c C    33.2722  -17.1505
            54  N1a N    34.4737  -16.4699
            55  N2a N    33.2605  -18.5500
            56  C1c C    33.1968  -21.3597
            57  C5a C    34.4067  -20.6752
            58  C1a C    33.1844  -22.7500
            59  N1b N    35.6260  -21.3940
            60  O5a O    34.4187  -19.2502
            61  C1c C    36.8365  -20.7098
            62  C5a C    38.0345  -21.4163
            63  C1b C    36.8492  -19.3203
            64  N1b N    39.2331  -20.7389
            65  O5a O    38.0217  -22.8200
            66  C1c C    38.0458  -18.6436
            67  C1a C    39.2663  -19.3634
            68  C1a C    38.0581  -17.2202
            69  C1c C    40.4063  -21.4306
            70  C5a C    41.6171  -20.7461
            71  C1b C    40.3935  -22.8200
            72  C5a C    41.5968  -23.5296
            73  N1a N    42.8069  -22.8456
            74  O5a O    41.5840  -24.9200
            75  N1b N    42.8355  -21.4648
            76  O5a O    41.6296  -19.3201
            77  C1c C    44.0469  -20.7805
            78  C5a C    45.2441  -21.4871
            79  C1b C    44.0600  -19.3903
            80  O1a O    45.2562  -18.7144
            81  N1b N    46.4435  -20.8096
            82  O5a O    45.2308  -22.8900
            83  C1c C    47.6158  -21.5013
            84  C6a C    48.8275  -20.8168
            85  C1b C    47.6026  -22.8900
            86  O1a O    46.3816  -23.5796
            87  O6a O    50.0450  -21.5355
            88  O6a O    48.8405  -19.3901
BOND        88
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     9   6 2
            10    2  10 1
            11   10  11 1 #Up
            12   10  12 1
            13   11  13 1
            14   11  14 2
            15   15  13 1 #Down
            16   12  16 1
            17   16  17 1
            18   17  18 1
            19   17  19 2
            20   15  20 1
            21   20  21 1
            22   15  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 2
            27   20  27 2
            28   21  28 1
            29   28  29 1 #Up
            30   28  30 1
            31   30  31 1
            32   31  32 1
            33   31  33 1
            34   29  34 1
            35   29  35 2
            36   34  36 1
            37   36  37 1 #Down
            38   36  38 1
            39   37  39 1
            40   37  40 2
            41   38  41 1
            42   41  42 1
            43   42  43 1
            44   42  44 2
            45   39  45 1
            46   45  46 1 #Up
            47   45  47 1
            48   46  48 1
            49   46  49 2
            50   47  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 1
            54   53  54 1
            55   53  55 2
            56   48  56 1
            57   56  57 1
            58   56  58 1 #Down
            59   57  59 1
            60   57  60 2
            61   59  61 1
            62   61  62 1 #Up
            63   61  63 1
            64   62  64 1
            65   62  65 2
            66   63  66 1
            67   66  67 1
            68   66  68 1
            69   69  64 1 #Down
            70   69  70 1
            71   69  71 1
            72   71  72 1
            73   72  73 1
            74   72  74 2
            75   70  75 1
            76   70  76 2
            77   75  77 1
            78   77  78 1
            79   77  79 1 #Up
            80   79  80 1
            81   78  81 1
            82   78  82 2
            83   81  83 1
            84   83  84 1
            85   83  85 1 #Down
            86   85  86 1
            87   84  87 1
            88   84  88 2
///
ENTRY       D11219                      Drug
NAME        Idasanutlin (USAN/INN)
FORMULA     C31H29Cl2F2N3O4
EXACT_MASS  615.1503
MOL_WEIGHT  616.4825
EFFICACY    Antineoplastic, MDM2 inhibitor
TARGET      MDM2 [HSA:4193] [KO:K06643]
DBLINKS     CAS: 1229705-06-9
            PubChem: 384585197
ATOM        42
            1   C1y C    13.2300  -16.3800
            2   C1z C    13.6500  -17.7100
            3   C1y C    15.0500  -17.7100
            4   C1y C    15.4700  -16.3800
            5   N1x N    14.3500  -15.5400
            6   C8x C    10.0100  -18.4100
            7   C8y C    10.0100  -19.8100
            8   C8x C    11.2000  -20.5100
            9   C8y C    12.4600  -19.8100
            10  C8y C    12.4600  -18.4100
            11  C8x C    11.2000  -17.7100
            12  X   F    13.6500  -20.5100
            13  C8y C    16.2400  -18.4100
            14  C8y C    16.2400  -19.8100
            15  C8y C    17.4300  -20.5100
            16  C8x C    18.6900  -19.8100
            17  C8x C    18.6900  -18.4100
            18  C8x C    17.4300  -17.7100
            19  X   F    15.0500  -20.5100
            20  X   Cl   17.4300  -21.9100
            21  X   Cl    8.8200  -20.5100
            22  C1b C    11.9000  -15.9600
            23  C1d C    11.6200  -14.5600
            24  C1a C    11.2700  -13.2300
            25  C1a C    12.9500  -14.2100
            26  C1a C    10.2200  -14.9800
            27  C3b C    12.3200  -17.3600
            28  N3a N    10.9200  -17.0100
            29  C5a C    16.6600  -15.6800
            30  N1b N    17.8500  -16.3800
            31  O5a O    16.6600  -14.2800
            32  C8y C    19.1381  -15.6899
            33  C8y C    20.2495  -16.3850
            34  C8x C    21.4677  -15.6950
            35  C8y C    21.4792  -14.2950
            36  C8x C    20.2977  -13.5999
            37  C8x C    19.0796  -14.2899
            38  O2a O    20.2191  -17.7800
            39  C1a C    21.3813  -18.5766
            40  C6a C    22.7120  -13.5968
            41  O6a O    23.9244  -14.2968
            42  O6a O    22.6482  -12.1805
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    2  10 1 #Up
            13    9  12 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20    3  13 1 #Down
            21   14  19 1
            22   15  20 1
            23    7  21 1
            24    1  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   23  26 1
            29    2  27 1 #Down
            30   27  28 3
            31   29  30 1
            32    4  29 1 #Up
            33   29  31 2
            34   30  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   33  38 1
            42   38  39 1
            43   35  40 1
            44   40  41 1
            45   40  42 2
///
ENTRY       D11220                      Drug
NAME        Relenopride (USAN/INN)
FORMULA     C24H30ClFN4O4
EXACT_MASS  492.194
MOL_WEIGHT  492.9708
REMARK      Chemical structure group: DG02948
EFFICACY    Laxative, Prokinetic
COMMENT     Treatment of idiopathic constipation
TARGET      HTR4 [HSA:3360] [KO:K04160]
DBLINKS     CAS: 1221416-43-8
            PubChem: 384585198
ATOM        34
            1   C8y C    10.0100   -9.1000
            2   C8y C    10.0100   -7.7000
            3   C8x C    11.2000   -7.0000
            4   C8y C    12.4600   -7.7000
            5   C8y C    12.4600   -9.1000
            6   C8x C    11.2000   -9.8000
            7   N1a N     8.8200   -7.0000
            8   C5a C    13.6500   -9.8000
            9   N1b N    14.8400   -9.1000
            10  O5a O    13.6500  -11.2000
            11  C1b C    16.0300   -9.8000
            12  C1y C    17.2200   -9.1000
            13  C1x C    17.2200   -7.7000
            14  C1x C    18.4800   -7.0000
            15  N1y N    19.6700   -7.7000
            16  C1x C    19.6700   -9.1000
            17  C1x C    18.4800   -9.8000
            18  C1b C    20.8600   -7.0000
            19  C1b C    22.0500   -7.7000
            20  C1c C    23.2400   -7.0000
            21  C8y C    24.4300   -7.7000
            22  C8x C    25.6200   -7.0000
            23  C8x C    26.8800   -7.7000
            24  C8y C    26.8800   -9.1000
            25  C8x C    25.6900   -9.8000
            26  C8x C    24.4300   -9.1000
            27  O7a O    23.2400   -5.6000
            28  C7a C    24.4300   -4.9000
            29  N1a N    25.6200   -5.6000
            30  O6a O    24.4300   -3.5000
            31  X   F    28.0700   -9.8000
            32  O2a O    13.6666   -6.9900
            33  X   Cl    8.7947   -9.7951
            34  C1a C    13.6551   -5.6000
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   20  27 1 #Down
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   24  31 1
            34    4  32 1
            35    1  33 1
            36   32  34 1
///
ENTRY       D11221                      Drug
NAME        Relenopride hydrochloride (USAN)
FORMULA     C24H30ClFN4O4. nHCl
REMARK      Chemical structure group: DG02948
EFFICACY    Laxative, Prokinetic
TARGET      HTR4 [HSA:3360] [KO:K04160]
DBLINKS     CAS: 1221416-42-7
            PubChem: 384585199
ATOM        35
            1   C8y C    10.1536  -17.9263
            2   C8y C    10.1536  -16.5258
            3   C8x C    11.3440  -15.8256
            4   C8y C    12.6045  -16.5258
            5   C8y C    12.6045  -17.9263
            6   C8x C    11.3440  -18.6266
            7   N1a N     8.9632  -15.8256
            8   C5a C    13.7949  -18.6266
            9   N1b N    14.9853  -17.9263
            10  O5a O    13.7949  -20.0271
            11  C1b C    16.2457  -18.6266
            12  C1y C    17.4362  -17.9263
            13  C1x C    17.4362  -16.5258
            14  C1x C    18.6966  -15.8256
            15  N1y N    19.8870  -16.5258
            16  C1x C    19.8870  -17.9263
            17  C1x C    18.6966  -18.6266
            18  C1b C    21.0774  -15.8256
            19  C1b C    22.2679  -16.5258
            20  C1c C    23.4583  -15.8256
            21  C8y C    24.6487  -16.5258
            22  C8x C    25.8391  -15.8256
            23  C8x C    27.0996  -16.5258
            24  C8y C    27.0996  -17.9263
            25  C8x C    25.9092  -18.6266
            26  C8x C    24.6487  -17.9263
            27  O7a O    23.4583  -14.4251
            28  C7a C    24.6487  -13.7248
            29  N1a N    25.8391  -14.4251
            30  O6a O    24.6487  -12.3244
            31  X   F    28.2900  -18.6266
            32  O2a O    13.8649  -15.8256
            33  X   Cl    8.9632  -18.6266
            34  C1a C    13.8649  -14.4251
            35  X   Cl   22.4000  -20.7900
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   20  27 1 #Down
            30   27  28 1
            31   28  29 1
            32   28  30 2
            33   24  31 1
            34    4  32 1
            35    1  33 1
            36   32  34 1
BRACKET     1    20.5800  -21.5600   20.5800  -19.6700
            1    23.5200  -19.6700   23.5200  -21.5600
            1  n
  ORIGINAL  1   35
  REPEAT    1 
///
ENTRY       D11222                      Drug
NAME        Selinexor (USAN/INN);
            Xpovio (TN)
FORMULA     C17H11F6N7O
EXACT_MASS  443.0929
MOL_WEIGHT  443.306
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
            Transporter substrate
             DG03065  GST substrate
REMARK      ATC code: L01XX66
            Product: D11222<US>
EFFICACY    Antineoplastic, Nuclear export inhibitor
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Treatment of cancer
TARGET      XPO1 [HSA:7514] [KO:K14290]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT [KO:K00699], GST [K00799]
INTERACTION  
DBLINKS     CAS: 1393477-72-9
            PubChem: 384585200
ATOM        31
            1   C8x C    12.2500  -16.6600
            2   C8y C    12.2500  -18.0600
            3   C8x C    13.4624  -18.7600
            4   C8y C    14.6749  -18.0600
            5   C8x C    14.6749  -16.6600
            6   C8y C    13.4624  -15.9600
            7   C1d C    13.4624  -14.5602
            8   X   F    12.0624  -14.5602
            9   X   F    14.8624  -14.5602
            10  X   F    13.4624  -13.1602
            11  C1d C    11.0376  -18.7600
            12  X   F    10.3376  -17.5476
            13  X   F    11.7376  -19.9724
            14  X   F     9.8251  -19.4600
            15  C8y C    15.9060  -18.7710
            16  N5x N    15.9249  -20.1596
            17  N4y N    17.2503  -20.5692
            18  C8x C    18.0495  -19.4353
            19  N5x N    17.2180  -18.3248
            20  C2b C    17.7021  -21.8944
            21  C2b C    19.1021  -21.8944
            22  C5a C    19.7973  -20.6903
            23  N1b N    21.2097  -20.6902
            24  O5a O    19.1132  -19.5057
            25  N1b N    21.8968  -19.5000
            26  C8y C    23.3097  -19.4997
            27  N5x N    24.0233  -20.7346
            28  C8x C    25.4233  -20.7341
            29  C8x C    26.1228  -19.5213
            30  N5x N    25.4092  -18.2864
            31  C8x C    24.0092  -18.2870
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    4  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
///
ENTRY       D11223                      Drug
NAME        Verdinexor (USAN/INN)
FORMULA     C18H12F6N6O
EXACT_MASS  442.0977
MOL_WEIGHT  442.3179
EFFICACY    Antineoplastic, Nuclear export inhibitor
COMMENT     Treatment of canine lymphorma
TARGET      XPO1 [HSA:7514] [KO:K14290]
DBLINKS     CAS: 1392136-43-4
            PubChem: 384585201
ATOM        31
            1   C8x C    12.9501  -15.3301
            2   C8y C    12.9501  -16.7301
            3   C8x C    14.1401  -17.4301
            4   C8y C    15.4001  -16.7301
            5   C8x C    15.4001  -15.3301
            6   C8y C    14.1401  -14.6301
            7   C1d C    14.1401  -13.2301
            8   X   F    12.7401  -13.2301
            9   X   F    15.5401  -13.2301
            10  X   F    14.1401  -11.8301
            11  C1d C    11.7601  -17.4301
            12  X   F    11.0601  -16.2401
            13  X   F    12.4601  -18.6902
            14  X   F    10.5001  -18.1302
            15  C8y C    16.5901  -17.4301
            16  N5x N    16.6601  -18.8302
            17  N4y N    17.9902  -19.2502
            18  C8x C    18.7602  -18.1302
            19  N5x N    17.9202  -17.0101
            20  C2b C    18.4102  -20.5802
            21  C2b C    19.8102  -20.5802
            22  C5a C    20.5102  -19.3902
            23  N1b N    21.9102  -19.3902
            24  O5a O    19.8102  -18.2002
            25  N1b N    22.6102  -18.2002
            26  C8y C    24.0102  -18.2002
            27  N5x N    24.7102  -19.3902
            28  C8x C    26.1102  -19.3902
            29  C8x C    26.8102  -18.2002
            30  C8x C    26.1102  -16.9401
            31  C8x C    24.7102  -16.9401
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    4  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
///
ENTRY       D11224                      Drug
NAME        Sembragiline (USAN/INN)
FORMULA     C19H19FN2O3
EXACT_MASS  342.138
MOL_WEIGHT  342.3642
EFFICACY    Dementia therapeutic agent, Monoamine oxidase B (MAO-B) inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      MAOB [HSA:4129] [KO:K00274]
DBLINKS     CAS: 676479-06-4
            PubChem: 384585202
ATOM        25
            1   N1y N    12.6000  -11.4100
            2   C5x C    12.6000  -12.8100
            3   C1x C    13.9300  -13.2300
            4   C1y C    14.7700  -12.1100
            5   C1x C    13.9300  -10.9900
            6   N1b N    16.1700  -12.1100
            7   C5a C    16.8700  -13.3000
            8   C1a C    18.2700  -13.3000
            9   O5a O    16.1700  -14.4900
            10  O5x O    11.4800  -13.6500
            11  C8y C     8.9600   -9.3100
            12  C8x C     8.9600  -10.7100
            13  C8x C    10.1500  -11.4100
            14  C8y C    11.4100  -10.7100
            15  C8x C    11.4100   -9.3100
            16  C8x C    10.1500   -8.6100
            17  O2a O     7.7447   -8.6149
            18  C1b C     6.5563   -9.3077
            19  C8y C     5.3599   -8.6235
            20  C8x C     5.4239   -7.2105
            21  C8x C     4.1385   -6.5156
            22  C8x C     2.9290   -7.2208
            23  C8y C     2.9350   -8.6338
            24  C8x C     4.1504   -9.3286
            25  X   F     1.7396   -9.3305
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 2
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   11  16 1
            17   14   1 1
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   23  25 1
///
ENTRY       D11225                      Drug
NAME        Trifarotene (USAN/INN);
            Aklief (TN)
FORMULA     C29H33NO4
EXACT_MASS  459.241
MOL_WEIGHT  459.5766
CLASS       Vitamin and mineral
             DG01604  Retinol derivative
REMARK      ATC code: D10AD06
            Product: D11225<US>
EFFICACY    Anti-acne, Retinoic acid receptor gamma agonist
  DISEASE   Acne vulgaris [DS:H01445]
COMMENT     Retinoid
            Topical treatment of acne vulgaris and lamellar ichthyosis
TARGET      NR1B3 (RARG) [HSA:5916] [KO:K08529]
DBLINKS     CAS: 895542-09-3
            PubChem: 384585203
ATOM        34
            1   C8x C    18.5500  -12.4600
            2   C8y C    18.5500  -13.8600
            3   C8x C    19.7624  -14.5600
            4   C8x C    20.9749  -13.8600
            5   C8y C    20.9749  -12.4600
            6   C8x C    19.7624  -11.7600
            7   C6a C    22.2060  -11.7490
            8   O6a O    23.4112  -12.4447
            9   O6a O    22.2057  -10.3601
            10  C8y C    17.3376  -14.5600
            11  C8x C    16.1421  -13.8696
            12  C8y C    14.9296  -14.5695
            13  C8y C    14.9294  -15.9695
            14  C8x C    16.1249  -16.6599
            15  C8x C    17.3374  -15.9600
            16  C8y C    13.6984  -13.8585
            17  O2a O    13.7066  -16.6754
            18  C8x C    13.6987  -12.4602
            19  C8y C    12.4863  -11.7600
            20  C8y C    11.2738  -12.4598
            21  C8x C    11.2736  -13.8581
            22  C8x C    12.4859  -14.5583
            23  N1y N    10.0587  -11.7580
            24  C1x C     9.9131  -10.3700
            25  C1x C     8.5480  -10.0795
            26  C1x C     7.8499  -11.2881
            27  C1x C     8.7836  -12.3255
            28  C1d C    12.4863  -10.3600
            29  C1a C    13.8863  -10.3600
            30  C1a C    11.0863  -10.3600
            31  C1a C    12.4863   -8.9600
            32  C1b C    12.4977  -15.9774
            33  C1b C    11.3170  -16.6590
            34  O1a O    10.1224  -15.9691
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   13  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   19  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35   17  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D11226                      Drug
NAME        Tavilermide (USAN/INN)
FORMULA     C24H32N6O11
EXACT_MASS  580.2129
MOL_WEIGHT  580.5445
REMARK      Chemical structure group: DG02949
EFFICACY    Mucin secretion accelerator
COMMENT     Nerve growth factor (NGF) mimetic
            Treatment of dry eye
DBLINKS     CAS: 263251-78-1
            PubChem: 384585204
ATOM        41
            1   N1x N    16.8237  -11.2931
            2   C5x C    16.8237  -12.6952
            3   N1x N    19.2524  -12.6952
            4   C5x C    19.2524  -11.2931
            5   C1y C    18.0380  -10.5920
            6   N1x N    19.2524  -15.4996
            7   C5x C    20.4667  -14.7985
            8   C1y C    20.4667  -13.3963
            9   O2x O    16.8237  -15.4996
            10  C1x C    16.8237  -16.9018
            11  C1x C    18.0380  -17.6029
            12  C1y C    19.2524  -16.9018
            13  C8y C    15.6094  -13.3963
            14  C8y C    15.6094  -14.7985
            15  O5x O    18.0380  -13.3963
            16  O5x O    20.4854  -10.5810
            17  C1b C    21.6831  -12.6940
            18  C1b C    22.8814  -13.3861
            19  C1b C    24.0701  -12.6999
            20  C1b C    25.2634  -13.3891
            21  N1a N    26.4547  -12.7014
            22  O5x O    21.6831  -15.5008
            23  C5a C    20.4854  -17.6139
            24  O5a O    21.6925  -16.9171
            25  N1b N    20.4851  -19.0049
            26  C1b C    19.2589  -19.7127
            27  C6a C    19.2587  -21.1082
            28  O6a O    18.0584  -21.8011
            29  O6a O    20.4870  -21.8176
            30  C8x C    14.3951  -12.6952
            31  C8y C    13.1808  -13.3963
            32  C8x C    13.1808  -14.7985
            33  C8x C    14.3951  -15.4996
            34  N2b N    11.9644  -12.6940 #+
            35  O3a O    10.7660  -13.3861 #-
            36  O3a O    11.9644  -11.2933
            37  C1b C    18.0376   -9.1702
            38  C1b C    16.8418   -8.4800
            39  C6a C    15.6550   -9.1656
            40  O6a O    14.4632   -8.4777
            41  O6a O    15.6552  -10.5698
BOND        42
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    6  12 1
            12    2  13 1
            13   13  14 1
            14    9  14 1
            15    2  15 2
            16    4  16 2
            17    8  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    7  22 2
            23   12  23 1 #Up
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   13  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   14  33 2
            35   31  34 1
            36   34  35 1
            37   34  36 2
            38    5  37 1 #Up
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 2
///
ENTRY       D11227                      Drug
NAME        Tavilermide hydrochloride (USAN)
FORMULA     C24H32N6O11. HCl
EXACT_MASS  616.1896
MOL_WEIGHT  617.0054
REMARK      Chemical structure group: DG02949
EFFICACY    Mucin secretion accelerator
COMMENT     Treatment of dry eye
DBLINKS     CAS: 1460213-99-3
            PubChem: 384585205
ATOM        42
            1   N1x N    16.9007  -12.2913
            2   C5x C    16.9007  -13.7579
            3   N1x N    19.2751  -13.7579
            4   C5x C    19.2751  -12.2913
            5   C1y C    18.0879  -11.5929
            6   N1x N    19.2751  -16.5513
            7   C5x C    20.5322  -15.8530
            8   C1y C    20.5322  -14.4562
            9   O2x O    16.9007  -16.5513
            10  C1x C    16.9007  -17.9481
            11  C1x C    18.0879  -18.6464
            12  C1y C    19.2751  -17.9481
            13  C8y C    15.6436  -14.4562
            14  C8y C    15.6436  -15.8530
            15  O5x O    18.0879  -14.4562
            16  O5x O    20.5322  -11.5929
            17  C1b C    21.7194  -13.6880
            18  C1b C    22.9067  -14.3864
            19  C1b C    24.0939  -13.7579
            20  C1b C    25.2811  -14.3864
            21  N1a N    26.4683  -13.7579
            22  O5x O    21.7194  -16.5513
            23  C5a C    20.5322  -18.6464
            24  O5a O    21.7194  -17.9481
            25  N1b N    20.5322  -20.0432
            26  C1b C    19.2751  -20.7416
            27  C6a C    19.2751  -22.1383
            28  O6a O    18.0879  -22.8367
            29  O6a O    20.5322  -22.8367
            30  C8x C    14.4564  -13.7579
            31  C8y C    13.1993  -14.4562
            32  C8x C    13.1993  -15.8530
            33  C8x C    14.4564  -16.5513
            34  N2b N    12.0121  -13.6880 #+
            35  O3a O    10.8249  -14.3864 #-
            36  O3a O    12.0121  -12.2913
            37  C1b C    18.0879  -10.1962
            38  C1b C    16.9007   -9.4978
            39  C6a C    15.7135  -10.1962
            40  O6a O    14.5262   -9.4978
            41  O6a O    15.7135  -11.5929
            42  X   Cl   26.1100  -20.1600
BOND        42
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     7   8 1
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    6  12 1
            12    2  13 1
            13   13  14 1
            14    9  14 1
            15    2  15 2
            16    4  16 2
            17    8  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    7  22 2
            23   12  23 1 #Up
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   27  29 2
            30   13  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   14  33 2
            35   31  34 1
            36   34  35 1
            37   34  36 2
            38    5  37 1 #Up
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   39  41 2
///
ENTRY       D11228                      Drug
NAME        Soravtansine (USAN)
FORMULA     C42H60ClN3O15S3
EXACT_MASS  977.2875
MOL_WEIGHT  978.5849
EFFICACY    Antineoplastic
COMMENT     Treatment of cancer
DBLINKS     CAS: 1461704-01-7
            PubChem: 384585206
ATOM        64
            1   C1z C    16.1833  -16.9539
            2   C1y C    14.7821  -16.9539
            3   C1y C    16.8839  -18.1449
            4   O2x O    15.4827  -18.1449
            5   C1a C    16.8138  -15.6929
            6   C1y C    13.8714  -15.6929
            7   C1x C    18.2850  -18.1449
            8   O7a O    16.1833  -19.3359
            9   C1y C    13.8714  -14.2217
            10  C1a C    12.6804  -15.6929
            11  C5x C    18.9155  -16.9539
            12  C7a C    16.8839  -20.5269
            13  C1x C    14.9923  -13.5211
            14  O7x O    12.6104  -13.5912
            15  N1y N    20.3167  -16.9539
            16  O5x O    18.2150  -15.6929
            17  C1c C    18.2850  -20.5269
            18  O6a O    16.1833  -21.7879
            19  C1z C    15.0624  -12.1900
            20  C7x C    12.6104  -12.1900
            21  C8y C    21.0873  -15.6929
            22  C1a C    21.0173  -18.1449
            23  N1c N    18.9856  -21.7879
            24  C1a C    18.9856  -19.3359
            25  C1y C    16.2533  -11.4894
            26  N1x N    13.8013  -11.4894
            27  O1a O    14.9923  -10.5086
            28  O6a O    11.4194  -11.4894
            29  C8x C    21.0873  -14.3618
            30  C8y C    22.2082  -16.4635
            31  C5a C    20.3867  -21.7879
            32  C1a C    18.2850  -22.9789
            33  C2x C    17.4443  -12.1900
            34  O2a O    16.2533  -10.0883
            35  C8y C    22.2783  -13.6612
            36  C8y C    23.4693  -15.7629
            37  X   Cl   22.2082  -17.8647
            38  C1b C    21.0873  -22.9789
            39  O5a O    21.0173  -20.5269
            40  C2x C    18.7054  -11.4894
            41  C1a C    17.4443   -9.3877
            42  C8x C    23.4693  -14.3618
            43  C1x C    22.2783  -12.2601
            44  O2a O    24.6603  -16.4635
            45  C2x C    19.8963  -12.1900
            46  C2y C    21.0873  -11.5595
            47  C1a C    25.8512  -15.7629
            48  C1a C    21.0873  -10.1583
            49  C1b C    22.4700  -22.9674
            50  C1d C    23.1768  -24.1685
            51  S3a S    24.5700  -24.1568
            52  C1a C    21.7768  -24.1685
            53  C1a C    22.4768  -25.3809
            54  S3a S    25.2627  -22.9334
            55  C1b C    26.6695  -22.9915
            56  C1b C    27.4335  -21.7865
            57  C1c C    28.8380  -21.7748
            58  C6a C    29.5464  -22.9787
            59  S4a S    29.5305  -20.5521
            60  O1d O    30.2305  -19.3397
            61  O1d O    28.3180  -19.8521
            62  O1d O    30.7429  -21.2521
            63  O6a O    30.9400  -22.9670
            64  O6a O    28.8629  -24.1854
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   19  25 1
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   23  31 1
            31   23  32 1
            32   25  33 1
            33   25  34 1 #Down
            34   29  35 1
            35   30  36 2
            36   30  37 1
            37   31  38 1
            38   31  39 2
            39   33  40 2
            40   34  41 1
            41   35  42 2
            42   35  43 1
            43   36  44 1
            44   40  45 1
            45   43  46 1
            46   44  47 1
            47   46  48 1
            48    2   4 1
            49   20  26 1
            50   36  42 1
            51   45  46 2
            52   38  49 1
            53   49  50 1
            54   50  51 1
            55   50  52 1
            56   50  53 1
            57   51  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   57  59 1
            63   59  60 1
            64   59  61 2
            65   59  62 2
            66   58  63 2
            67   58  64 1
///
ENTRY       D11229                      Drug
NAME        Brontictuzumab (USAN/INN)
FORMULA     C6392H9862O1980N1710S50
EXACT_MASS  143856.9615
MOL_WEIGHT  143946.2177
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKI SCKVSGYTLR GYWIEWVRQA PGKGLEWIGQ ILPGTGRTNY
            NEKFKGRVTM TADTSTDTAY MELSSLRSED TAVYYCARFD GNYGYYAMDY WGQGTTVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSNFGTQ TYTCNVDHKP SNTKVDKTVE RKCCVECPPC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVQFNWYVD GVEVHNAKTK PREEQFNSTF
            RVVSVLTVVH QDWLNGKEYK CKVSNKGLPA PIEKTISKTK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPMLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            QAVVTQEPSL TVSPGGTVTL TCRSSTGAVT TSNYANWFQQ KPGQAPRTLI GGTNNRAPGV
            PARFSGSLLG GKAALTLSGA QPEDEAEYYC ALWYSNHWVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLVS DFYPGAVTVA WKADGSPVKV GVETTKPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCRVTH EGSTVEKTVA PAECS
            (Disulfide bridge: H22-H96, H135-L214, H148-H204, H223-H'223, H224-H'224, H227-H'227, H230-H'230, H261-H321, H367-H425, H'22-H'96, H'135-L'214, H'148-H'204, H'261-H'321, H'367-H'425, L22-L90, L137-L196, L'22-L'90, L'137-L'196)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      NOTCH1 [HSA:4851] [KO:K02599]
DBLINKS     CAS: 1447814-75-6
            PubChem: 384585207
///
ENTRY       D11230                      Drug
NAME        Crotedumab (USAN/INN)
FORMULA     C6518H10044N1732O2052S46
EXACT_MASS  146884.1989
MOL_WEIGHT  146974.8552
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NYLMNWVRQA PGKGLEWLAN IQEDGIEKYY
            VDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCAREP SHYDILTGYD YYYGMDVWGQ
            GTTVTVSSAS TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSNN SGALTSGVHT
            FPAVLQSSGL YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP
            EFLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR
            EEQFNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP
            PSQEEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV
            DKSRWQEGNV FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIR NDLGWYQQKP GKAPKRLIYA ASSLQSGVPS
            RFSGSGSGTE FILTVSSLQP EDFATYYCLQ YNENPFTFGP GTKVDIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEEHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H142-L214, H155-H211, H234-H'234, H237-H'237, H269-H329, H375-H433, H'22-H'96, H'142-L'214, H'155-H'211, H'269-H'329, H'375-H'433, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antidiabetic
COMMENT     Monoclonal antibody
            Treatment of diabetes
TARGET      GCGR [HSA:2642] [KO:K04583]
DBLINKS     CAS: 1452387-69-7
            PubChem: 384585208
///
ENTRY       D11231                      Drug
NAME        Denintuzumab (USAN/INN)
FORMULA     C6464H10018N1700O2005S42
EXACT_MASS  144882.2478
MOL_WEIGHT  144971.6247
SEQUENCE    (Heavy chain)
            XVQLQESGPG LVKPSQTLSL TCTVSGGSIS TSGMGVGWIR QHPGKGLEWI GHIWWDDDKR
            YNPALKSRVT ISVDTSKNQF SLKLSSVTAA DTAVYYCARM ELWSYYFDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCSASSSVS YMHWYQQKPG QAPRLLIYDT SKLASGIPAR
            FSGSGSGTDF TLTISSLEPE DVAVYYCFQG SVYPFTFGQG TKLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H97, H147-H203, H223-L213, H229-H'229, H232-H'232
            H264-H324, H370-H428, H'22-H'97, H'147-H'203, H'223-L'213,
            H7264-H'324, H'370-H'428, L23-L87, L133-L193, L'23-L'87,
            L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of B-cell malignancies
TARGET      CD19 [HSA:930] [KO:K06465]
DBLINKS     CAS: 1630074-14-4
            PubChem: 384585209
///
ENTRY       D11232                      Drug
NAME        Denintuzumab mafodotin (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            Treatment of B-cell malignancies
TARGET      CD19 [HSA:930] [KO:K06465]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 1399672-02-6
            PubChem: 384585210
///
ENTRY       D11233                      Drug
NAME        Dolcanatide (USAN/INN)
FORMULA     C65H104N18O26S4
EXACT_MASS  1680.6252
MOL_WEIGHT  1681.8863
EFFICACY    Anti-inflammatory, Enterotoxin receptor agonist
COMMENT     Treatment of gastrointestinal disorders, inflammatory bowel disease
TARGET      GUCY2C [HSA:2984] [KO:K12320]
DBLINKS     CAS: 1092457-65-2
            PubChem: 384585211
///
ENTRY       D11234                      Drug
NAME        Emactuzumab (USAN/INN)
FORMULA     C6398H9908N1704O2020S44
EXACT_MASS  144339.2672
MOL_WEIGHT  144428.1929
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYDISWVRQA PGQGLEWMGV IWTDGGTNYA
            QKLQGRVTMT TDTSTSTAYM ELRSLRSDDT AVYYCARDQR LYFDVWGQGT TVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASEDVN TYVSWYQQKP GKAPKLLIYA ASNRYTGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SFSYPTFGQG TKLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H95, H143-H19, H219-L213, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'95, H'143-H'199, H'219-L'213, H'260-H'320, H'366-H'424, L23-L88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 1448221-67-7
            PubChem: 384585212
///
ENTRY       D11235                      Drug
NAME        Landogrozumab (USAN/INN)
FORMULA     C6338H9790N1694O1988S42
EXACT_MASS  142784.5317
MOL_WEIGHT  142872.4362
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGLTFS RYPMSWVRQA PGKGLVWVSA ITSSGGSTYY
            SDTVKGRFTI SRDNAKNTLY LQMNSLRAED TAVYYCARLP DYWGQGTLVT VSSASTKGPS
            VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG PSVFLFPPKP
            KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN STYRVVSVLT
            VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE MTKNQVSLTC
            LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW QEGNVFSCSV
            MHEALHNHYT QKSLSLSLG
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASSSVS SSYLHWYQQK PGQAPRLLIY STSNLVAGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ HHSGYHFTFG GGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H127-L215, H140-H196, H219-H'219, H222-H'222, H254-H314, H360-H418, H'22-H'96, H'127-L'215, H'140-H'196, H'254-H'314, H'360-H'418, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Myostatin inhibitor
COMMENT     Monoclonal antibody
            Treatment of muscle wasting disorders
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 1391726-30-9
            PubChem: 384585213
///
ENTRY       D11236                      Drug
NAME        Lenzilumab (USAN/INN)
FORMULA     C6474H10024N1748O2010S42
EXACT_MASS  145760.4168
MOL_WEIGHT  145850.098
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYSFT NYYIHWVRQA PGQRLEWMGW INAGNGNTKY
            SQKFQGRVTI TRDTSASTAY MELSSLRSED TAVYYCVRRQ RFPYYFDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            EIVLTQSPAT LSVSPGERAT LSCRASQSVG TNVAWYQQKP GQAPRVLIYS TSSRATGITD
            RFSGSGSGTD FTLTISRLEP EDFAVYYCQQ FNKSPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-GM-CSF antibody
COMMENT     Monoclonal antibody
TARGET      CSF2 [HSA:1437] [KO:K05427]
DBLINKS     CAS: 1229575-09-0
            PubChem: 384585214
///
ENTRY       D11237                      Drug
NAME        Lifastuzumab (USAN)
FORMULA     C6504H10028N1744O2018S46
EXACT_MASS  146324.2834
MOL_WEIGHT  146414.6791
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFSFS DFAMSWVRQA PGKGLEWVAT IGRVAFHTYY
            PDSMKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARHR GFDVGHFDFW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRSSETLV HSSGNTYLEW YQQKPGKAPK LLIYRVSNRF
            SGVPSRFSGS GSGTDFTLTI SSLQPEDFAT YYCFQGSFNP LTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L219, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'219, H'264-H'324, H'370-H'428, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-NaPi-IIb antibody
COMMENT     Monoclonal antibody
TARGET      SLC34A2 [HSA:10568] [KO:K14683]
DBLINKS     CAS: 1615697-16-9
            PubChem: 384585215
///
ENTRY       D11238                      Drug
NAME        Lifastuzumab vedotin (USAN/INN)
FORMULA     C6504H10028N1744O2018S46. (C68H106N11O15)n
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      SLC34A2 [HSA:10568] [KO:K14683]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 1401812-88-1
            PubChem: 384585216
///
ENTRY       D11239                      Drug
NAME        Lumretuzumab (USAN/INN)
FORMULA     C6512H10064N1736O2052S44
EXACT_MASS  146824.4235
MOL_WEIGHT  146914.8466
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFR SSYISWVRQA PGQGLEWMGW IYAGTGSPSY
            NQKLQGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARHR DYYSNSLTYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSVL NSGNQKNYLT WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQSDYSY PYTFGQGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L220, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'220, H'264-H'324, H'370-H'428, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-HER3 antibody
COMMENT     Monoclonal antibody
TARGET      ERBB3 (HER3) [HSA:2065] [KO:K05084]
DBLINKS     CAS: 1448327-63-6
            PubChem: 384585217
///
ENTRY       D11240                      Drug
NAME        Sofituzumab (USAN)
FORMULA     C6436H9908N1696O2008S42
EXACT_MASS  144427.3595
MOL_WEIGHT  144516.4231
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGYSIT NDYAWNWVRQ APGKGLEWVG YISYSGYTTY
            NPSLKSRFTI SRDTSKNTLY LQMNSLRAED TAVYYCARWT SGLDYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASDLIH NWLAWYQQKP GKAPKLLIYG ATSLETGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YWTTPFTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-MUC16 antibody
COMMENT     Monoclonal antibody
            Treatment of ovarian cancer
TARGET      MUC16 (CA125) [HSA:94025] [KO:K16145]
DBLINKS     CAS: 1615692-28-8
            PubChem: 384585218
///
ENTRY       D11241                      Drug
NAME        Sofituzumab vedotin (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            Treatment of ovarian cancer
TARGET      MUC16 (CA125) [HSA:94025] [KO:K16145]
DBLINKS     CAS: 1418200-58-4
            PubChem: 384585219
///
ENTRY       D11242                      Drug
NAME        Trevogrumab (USAN/INN)
FORMULA     C6374H9884N1696O2018S46
EXACT_MASS  143947.0091
MOL_WEIGHT  144035.8232
SEQUENCE    (Heavy chain)
            EVQVLESGGD LVQPGGSLRL SCAASGFTFS AYAMTWVRQA PGKGLEWVSA ISGSGGSAYY
            ADSVKGRFTI SRDNSKNTVY LQMNSLRAED TAVYYCAKDG AWKMSGLDVW GQGTTVIVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPPCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLGK
            (Light chain)
            DIQMTQSPAS LSASVGDRVT ITCRASQDIS DYLAWYQQKP GKIPRLLIYT TSTLQSGVPS
            RFRGSGSGTD FTLTISSLQP EDVATYYCQK YDSAPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H134-L214, H147-H203, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'134-L'214, H'147-H'203, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Myostatin inhibitor
COMMENT     Monoclonal antibody
            Treatment of muscle atrophy due to orthopedic disuse and sarcopenia
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 1429201-24-0
            PubChem: 384585220
///
ENTRY       D11243                      Drug
NAME        Ublituximab (USAN/INN)
FORMULA     C6418H9866N1702O2006S48
EXACT_MASS  144412.8918
MOL_WEIGHT  144502.3284
SEQUENCE    (Heavy chain)
            QAYLQQSGAE LVRPGASVKM SCKASGYTFT SYNMHWVKQT PRQGLEWIGG IYPGNGDTSY
            NQKFKGKATL TVGKSSSTAY MQLSSLTSED SAVYFCARYD YNYAMDYWGQ GTSVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            QIVLSQSPAI LSASPGEKVT MTCRASSSVS YMHWYQQKPG SSPKPWIYAT SNLASGVPAR
            FSGSGSGTSY SFTISRVEAE DAATYYCQQW TFNPPTFGGG TRLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L213, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'213, H'262-H'322, H'368-H'426, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD20 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer, autoimmune disorders
TARGET      CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 1174014-05-1
            PubChem: 384585221
///
ENTRY       D11244                      Drug
NAME        Vanucizumab (USAN/INN)
FORMULA     C6529H10033N1733O2038S46
EXACT_MASS  146795.1871
MOL_WEIGHT  146885.9006
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT GYYMHWVRQA PGQGLEWMGW INPNSGGTNY
            AQKFQGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARSP NPYYYDSSGY YYPGAFDIWG
            QGTMVTVSSA SVAAPSVFIF PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN
            SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGECDKTH
            TCPPCPAPEL LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV
            HNAKTKPREE QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR
            EPQVCTLPPS RDELTKNQVS LSCAVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF
            FLVSKLTVDK SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGYTFT NYGMNWVRQA PGKGLEWVGW INTYTGEPTY
            AADFKRRFTF SLDTSKSTAY LQMNSLRAED TAVYYCAKYP HYYGSSHWYF DVWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPC
            RDELTKNQVS LWCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCSASQDIS NYLNWYQQKP GKAPKVLIYF TSSLHSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YSTVPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (light chain)
            QPGLTQPPSV SVAPGQTARI TCGGNNIGSK SVHWYQQKPG QAPVLVVYDD SDRPSGIPER
            FSGSNSGNTA TLTISRVEAG DEADYYCQVW DSSSDHYVFG TGTKVTVLSS ASTKGPSVFP
            LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT
            VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSC
            (multichain; H22-H96, H156-H216, H236-l213, H242-h232, H245-h235, H277-H337, H383-H441, h22-h96, h150-h206, h226-L214, h267-h327, h373-h431, L23-L88, L134-L194, l22-l87, l137-l193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      ANGPT2 [HSA:285] [KO:K05466]
            VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 1448221-05-3
            PubChem: 384585222
///
ENTRY       D11245                      Drug
NAME        Balipodect (USAN/INN)
FORMULA     C23H17FN6O2
EXACT_MASS  428.1397
MOL_WEIGHT  428.4185
EFFICACY    Antipsychotic, Phosphodiesterase inhibitor
TARGET      PDE10A [HSA:10846] [KO:K18438]
DBLINKS     CAS: 1238697-26-1
            PubChem: 384585223
            PDB-CCD: 3K9
ATOM        32
            1   C8x C    19.2500  -20.0200
            2   C8x C    19.2500  -18.6200
            3   C8x C    20.4400  -17.9200
            4   C8y C    21.7000  -18.6200
            5   C8x C    21.7000  -20.0200
            6   C8x C    20.4400  -20.7200
            7   N4y N    22.8900  -17.9200
            8   C8y C    22.8900  -16.5200
            9   C8x C    24.2200  -16.1000
            10  C8x C    25.0600  -17.2200
            11  N5x N    24.2200  -18.3400
            12  N4y N    19.2500  -15.8200
            13  C8x C    19.2500  -14.4200
            14  C8y C    20.4400  -13.7200
            15  C8y C    21.7000  -14.4200
            16  C8y C    21.7000  -15.8200
            17  N5x N    20.4400  -16.5200
            18  O5x O    22.9066  -13.7100
            19  O2a O    20.4228  -12.3201
            20  C1a C    19.2149  -11.6424
            21  C8y C    18.0347  -16.5151
            22  C8y C    16.8463  -15.8223
            23  C8x C    15.6309  -16.5172
            24  C8y C    15.6251  -17.9172
            25  C8x C    16.8136  -18.6100
            26  C8x C    18.0289  -17.9151
            27  X   F    16.8521  -14.4201
            28  N4y N    14.3972  -18.6194
            29  N5x N    13.1399  -18.0532
            30  C8x C    12.2129  -19.0740
            31  C8x C    12.8973  -20.2711
            32  C8x C    14.2473  -19.9901
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16   8 1
            20   15  18 2
            21   14  19 1
            22   19  20 1
            23   12  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   22  27 1
            31   24  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   28  32 1
///
ENTRY       D11246                      Drug
NAME        Dapivirine (USAN/INN)
FORMULA     C20H19N5
EXACT_MASS  329.164
MOL_WEIGHT  329.3984
CLASS       Antiviral
             DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      ATC code: G01AX17
EFFICACY    Antiviral, Reverse transcriptase inhibitor
COMMENT     HIV transmission prevention
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 244767-67-7
            PubChem: 384585224
            PDB-CCD: TPB
ATOM        25
            1   C8y C    13.7464  -15.1490
            2   C8x C    13.7464  -16.5516
            3   C8y C    14.9387  -17.2530
            4   C8y C    16.2011  -16.5516
            5   C8y C    16.2011  -15.1490
            6   C8x C    14.9387  -14.4476
            7   N1b N    17.3934  -17.2530
            8   C8y C    18.6558  -16.5516
            9   N5x N    19.7779  -17.2530
            10  C8y C    21.0404  -16.5516
            11  N5x N    21.0404  -15.1490
            12  C8x C    19.8481  -14.4476
            13  C8x C    18.6558  -15.1490
            14  N1b N    22.3028  -17.2530
            15  C8y C    23.4950  -16.5516
            16  C8x C    24.6873  -17.2530
            17  C8x C    25.8796  -16.5516
            18  C8y C    25.8796  -15.1490
            19  C8x C    24.6873  -14.4476
            20  C8x C    23.4950  -15.1490
            21  C1a C    17.3934  -14.4476
            22  C3b C    27.1420  -14.4476
            23  N3a N    28.3343  -13.7463
            24  C1a C    12.5541  -14.4476
            25  C1a C    14.9387  -18.6557
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    5  21 1
            24   18  22 1
            25   22  23 3
            26    1  24 1
            27    3  25 1
///
ENTRY       D11247                      Drug
NAME        Fexapotide (USAN/INN)
FORMULA     C90H163N27O25S
EXACT_MASS  2054.2034
MOL_WEIGHT  2055.4881
REMARK      ATC code: G04CX04
            Chemical structure group: DG02956
EFFICACY    Antineoplastic, Pro-apoptotic
COMMENT     Treatment of prostate cancer; Treatment of benign prostatic hyperplasia
DBLINKS     CAS: 492447-54-8
            PubChem: 384585225
ATOM        143
            1   C1c C    11.4758  -12.0306
            2   C1b C    12.6997  -12.7336
            3   C1a C    10.2551  -12.7390
            4   C1a C    11.4727  -10.6191
            5   C1c C    13.9035  -12.0349
            6   N1b N    15.1021  -12.7233
            7   C6a C    13.9004  -10.6141
            8   O6a O    15.0999   -9.9176
            9   O6a O    12.6553   -9.8986
            10  C5a C    16.3014  -12.0270
            11  C1c C    17.5022  -12.7167
            12  O5a O    16.2983  -10.6088
            13  C1b C    18.7005  -12.0210
            14  S1a S    19.9019  -12.7110
            15  N1b N    17.5056  -14.1341
            16  C5a C    16.2652  -14.8543
            17  O5a O    15.0482  -14.1557
            18  C1c C    16.2686  -16.2542
            19  N1b N    17.5045  -16.9636
            20  C1b C    15.0597  -16.9564
            21  C5a C    18.7135  -16.2614
            22  C1c C    19.9097  -16.9481
            23  O5a O    18.7101  -14.8377
            24  C1b C    13.8582  -16.2665
            25  C1b C    12.6606  -16.9621
            26  N1b N    11.4585  -16.2721
            27  C2c C    10.2611  -16.9675
            28  N1a N     9.0591  -16.2775
            29  N2a N    10.2645  -18.3846
            30  C1b C    21.1100  -16.2509
            31  C1b C    22.3107  -16.9400
            32  C1b C    23.5086  -16.2443
            33  C1b C    24.7105  -16.9341
            34  N1a N    25.9079  -16.2386
            35  N1b N    19.9133  -18.3632
            36  C5a C    21.1185  -19.0549
            37  O5a O    22.3122  -18.3616
            38  C1c C    21.1222  -20.4775
            39  N1b N    22.3240  -21.1673
            40  C1c C    19.8795  -21.1996
            41  C1b C    18.6609  -20.5003
            42  C1a C    17.4719  -21.1910
            43  C1a C    19.8835  -22.5976
            44  C5a C    23.5161  -20.4751
            45  C1c C    24.7209  -21.1668
            46  O5a O    23.5127  -19.0612
            47  C1b C    25.9169  -20.4723
            48  N1b N    24.7246  -22.5866
            49  C1b C    27.1196  -21.1627
            50  C6a C    28.3167  -20.4675
            51  O6a O    29.5189  -21.1577
            52  O6a O    28.3134  -19.0505
            53  C5a C    25.9275  -23.2773
            54  O5a O    27.1203  -22.5847
            55  C1c C    25.9312  -24.7011
            56  C1b C    27.1325  -25.3908
            57  N1b N    24.6880  -25.4235
            58  C1c C    28.3244  -24.6987
            59  C1a C    29.5291  -25.3905
            60  C1a C    28.3210  -23.2848
            61  C5a C    23.4690  -24.7239
            62  C1c C    22.2803  -25.4147
            63  O5a O    23.4648  -23.2958
            64  C1b C    21.0736  -24.7222
            65  N1b N    22.2839  -26.8265
            66  C1b C    19.8787  -25.4163
            67  C1b C    18.6753  -24.7257
            68  C1b C    17.4787  -25.4207
            69  N1a N    16.2761  -24.7305
            70  C5a C    23.5249  -27.5389
            71  O5a O    24.7364  -26.8353
            72  C1c C    23.5285  -28.9410
            73  N1b N    24.7392  -29.6362
            74  C1c C    22.2946  -29.6575
            75  C1b C    21.0809  -28.9606
            76  C1a C    19.8892  -29.6524
            77  C1a C    22.2982  -31.0610
            78  C5a C    25.9361  -28.9413
            79  C1c C    27.1384  -29.6316
            80  O5a O    26.0027  -27.5245
            81  C1b C    28.3358  -28.9362
            82  C1b C    29.5377  -29.6264
            83  C1b C    30.7352  -28.9310
            84  N1b N    31.9371  -29.6210
            85  N1b N    27.1420  -31.0500
            86  C5a C    25.9010  -31.7707
            87  O5a O    24.6834  -31.0720
            88  C1c C    25.9048  -33.1701
            89  C1b C    27.1402  -33.8791
            90  N1b N    24.6956  -33.8727
            91  O1a O    28.3487  -33.1769
            92  C5a C    23.4934  -33.1828
            93  C1c C    22.2963  -33.8783
            94  O5a O    23.4896  -31.7644
            95  C1b C    21.0939  -33.1883
            96  C1c C    19.8968  -33.8837
            97  N1b N    22.2999  -35.2952
            98  C5a C    23.5431  -36.0089
            99  O5a O    24.7558  -35.3046
            100 C1c C    23.5465  -37.4097
            101 C1c C    24.7579  -38.1054
            102 N1b N    22.3133  -38.1256
            103 C1a C    25.9552  -37.4102
            104 C1a C    24.7614  -39.5240
            105 C5a C    21.0999  -37.4288
            106 C1c C    19.9078  -38.1209
            107 O5a O    21.0962  -36.0040
            108 C1b C    18.7033  -37.4291
            109 N1b N    19.9111  -39.5349
            110 C5a C    21.1532  -40.2483
            111 O5a O    22.3659  -39.5445
            112 C1c C    21.1561  -41.6494
            113 C1b C    17.5070  -38.1236
            114 C5a C    16.3047  -37.4331
            115 N1a N    15.1071  -38.1282
            116 O5a O    16.3013  -36.0148
            117 C1b C    19.9230  -42.3649
            118 N1b N    22.3676  -42.3454
            119 C5a C    23.5653  -41.6504
            120 C1b C    18.7102  -41.6679
            121 C5a C    17.5176  -42.3599
            122 N1a N    16.3137  -41.6682
            123 O5a O    17.5205  -43.7745
            124 C1c C    24.7667  -42.3407
            125 O5a O    23.5625  -40.2328
            126 C1b C    25.9650  -41.6454
            127 C6a C    27.1661  -42.3354
            128 O6a O    28.3644  -41.6400
            129 O6a O    27.1692  -43.7530
            130 C2c C    33.1501  -28.9169
            131 N1a N    34.3719  -29.6187
            132 N2a N    33.1462  -27.4851
            133 C1a C    18.6782  -33.1845
            134 C1a C    19.9005  -35.2843
            135 N1b N    24.7696  -43.7500
            136 C5a C    23.5664  -44.4480
            137 O5a O    22.3712  -43.7611
            138 C1c C    23.5692  -45.8498
            139 C1c C    24.7986  -46.5566
            140 N1a N    22.3737  -46.5433
            141 C1a C    25.9985  -45.8606
            142 C1b C    24.8013  -47.9498
            143 C1a C    25.9990  -48.6385
BOND        142
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 1 #Up
            7     7   8 1
            8     7   9 2
            9     6  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   11  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   18  16 1 #Up
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 2
            29   22  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   22  35 1 #Down
            35   35  36 1
            36   36  37 2
            37   38  36 1 #Up
            38   38  39 1
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   40  43 1 #Up
            43   39  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 1
            47   45  48 1 #Down
            48   47  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 2
            52   48  53 1
            53   53  54 2
            54   55  53 1 #Down
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   58  59 1
            59   58  60 1
            60   57  61 1
            61   61  62 1
            62   61  63 2
            63   62  64 1
            64   62  65 1 #Up
            65   64  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   65  70 1
            70   70  71 2
            71   72  70 1 #Up
            72   72  73 1
            73   72  74 1
            74   74  75 1
            75   75  76 1
            76   74  77 1 #Up
            77   73  78 1
            78   78  79 1
            79   78  80 2
            80   79  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   79  85 1 #Down
            85   85  86 1
            86   86  87 2
            87   88  86 1 #Down
            88   88  89 1
            89   88  90 1
            90   89  91 1
            91   90  92 1
            92   92  93 1
            93   92  94 2
            94   93  95 1
            95   95  96 1
            96   93  97 1 #Up
            97   97  98 1
            98   98  99 2
            99   98 100 1
            100 100 101 1
            101 100 102 1 #Down
            102 101 103 1
            103 101 104 1
            104 102 105 1
            105 106 105 1 #Up
            106 105 107 2
            107 106 108 1
            108 106 109 1
            109 109 110 1
            110 110 111 2
            111 112 110 1
            112 108 113 1
            113 113 114 1
            114 114 115 1
            115 114 116 2
            116 112 117 1
            117 112 118 1 #Up
            118 118 119 1
            119 117 120 1
            120 120 121 1
            121 121 122 1
            122 121 123 2
            123 124 119 1 #Down
            124 119 125 2
            125 124 126 1
            126 126 127 1
            127 127 128 1
            128 127 129 2
            129  84 130 1
            130 130 131 1
            131 130 132 2
            132  96 133 1
            133  96 134 1
            134 124 135 1
            135 135 136 1
            136 136 137 2
            137 136 138 1
            138 138 139 1
            139 138 140 1 #Down
            140 139 141 1 #Up
            141 139 142 1
            142 142 143 1
///
ENTRY       D11248                      Drug
NAME        Fexapotide triflutate (USAN)
FORMULA     C90H163N27O25S. (C2HF3O2)5
EXACT_MASS  2624.1677
MOL_WEIGHT  2625.6049
REMARK      ATC code: G04CX04
            Chemical structure group: DG02956
EFFICACY    Antineoplastic, Pro-apoptotic
COMMENT     Treatment of prostate cancer; Treatment of benign prostatic hyperplasia
DBLINKS     CAS: 1609252-56-3
            PubChem: 384585226
ATOM        178
            1   C1c C     8.4179   -4.4897
            2   C1b C     9.6089   -5.1903
            3   C1a C     7.2269   -5.1903
            4   C1a C     8.4179   -3.0885
            5   C1c C    10.8700   -4.4897
            6   N1b N    12.0610   -5.1903
            7   C6a C    10.8700   -3.0885
            8   O6a O    12.0610   -2.3879
            9   O6a O     9.6089   -2.3179
            10  C5a C    13.2520   -4.4897
            11  C1c C    14.4430   -5.1903
            12  O5a O    13.2520   -3.0885
            13  C1b C    15.6340   -4.4897
            14  S1a S    16.8250   -5.1903
            15  N1b N    14.4430   -6.5915
            16  C5a C    13.1819   -7.2921
            17  O5a O    11.9909   -6.5915
            18  C1c C    13.1819   -8.6933
            19  N1b N    14.4430   -9.3939
            20  C1b C    11.9909   -9.3939
            21  C5a C    15.6340   -8.6933
            22  C1c C    16.8951   -9.3939
            23  O5a O    15.6340   -7.2921
            24  C1b C    10.7999   -8.6933
            25  C1b C     9.6089   -9.3939
            26  N1b N     8.4179   -8.7634
            27  C2c C     7.2269   -9.3939
            28  N1a N     5.9658   -8.7634
            29  N2a N     7.2269  -10.8651
            30  C1b C    18.0861   -8.6933
            31  C1b C    19.2771   -9.3939
            32  C1b C    20.4681   -8.6933
            33  C1b C    21.6592   -9.3939
            34  N1a N    22.8502   -8.6933
            35  N1b N    16.8951  -10.7951
            36  C5a C    18.0861  -11.4957
            37  O5a O    19.2771  -10.7951
            38  C1c C    18.0861  -12.9669
            39  N1b N    19.2771  -13.5975
            40  C1c C    16.8250  -13.6675
            41  C1b C    15.6340  -12.9669
            42  C1a C    14.4430  -13.6675
            43  C1a C    16.8250  -15.0687
            44  C5a C    20.4681  -12.9669
            45  C1c C    21.6592  -13.5975
            46  O5a O    20.4681  -11.4957
            47  C1b C    22.8502  -12.9669
            48  N1b N    21.6592  -15.0687
            49  C1b C    24.1112  -13.5975
            50  C6a C    25.3023  -12.8969
            51  O6a O    26.4933  -13.5975
            52  O6a O    25.3023  -11.4957
            53  C5a C    22.9202  -15.7693
            54  O5a O    24.1112  -15.0687
            55  C1c C    22.9202  -17.1705
            56  C1b C    24.1112  -17.8711
            57  N1b N    21.6592  -17.8711
            58  C1c C    25.3023  -17.1705
            59  C1a C    26.4933  -17.8711
            60  C1a C    25.3023  -15.7693
            61  C5a C    20.3981  -17.1705
            62  C1c C    19.2071  -17.8711
            63  O5a O    20.3981  -15.7693
            64  C1b C    18.0161  -17.1705
            65  N1b N    19.2071  -19.2723
            66  C1b C    16.8250  -17.8711
            67  C1b C    15.6340  -17.1705
            68  C1b C    14.4430  -17.8711
            69  N1a N    13.2520  -17.1705
            70  C5a C    20.4681  -20.0430
            71  O5a O    21.6592  -19.2723
            72  C1c C    20.4681  -21.4442
            73  N1b N    21.7292  -22.1447
            74  C1c C    19.2771  -22.1447
            75  C1b C    18.0161  -21.4442
            76  C1a C    16.8250  -22.1447
            77  C1a C    19.2771  -23.5459
            78  C5a C    22.9202  -21.4442
            79  C1c C    24.1112  -22.0747
            80  O5a O    22.9203  -19.9729
            81  C1b C    25.3023  -21.4442
            82  C1b C    26.4933  -22.0747
            83  C1b C    27.6843  -21.3741
            84  N1b N    28.8753  -22.0747
            85  N1b N    24.1112  -23.5459
            86  C5a C    22.8502  -24.2465
            87  O5a O    21.6592  -23.5459
            88  C1c C    22.8502  -25.6477
            89  C1b C    24.1112  -26.3483
            90  N1b N    21.6592  -26.3483
            91  O1a O    25.3023  -25.6477
            92  C5a C    20.4681  -25.6477
            93  C1c C    19.2771  -26.3483
            94  O5a O    20.4681  -24.2465
            95  C1b C    18.0161  -25.6477
            96  C1c C    16.8250  -26.3483
            97  N1b N    19.2771  -27.7495
            98  C5a C    20.4681  -28.5202
            99  O5a O    21.7292  -27.8196
            100 C1c C    20.4681  -29.9214
            101 C1c C    21.7292  -30.6220
            102 N1b N    19.2771  -30.6220
            103 C1a C    22.9202  -29.9214
            104 C1a C    21.7292  -32.0232
            105 C5a C    18.0861  -29.9214
            106 C1c C    16.8250  -30.6220
            107 O5a O    18.0861  -28.5202
            108 C1b C    15.6340  -29.9214
            109 N1b N    16.8951  -32.0232
            110 C5a C    18.0861  -32.7238
            111 O5a O    19.3472  -32.0232
            112 C1c C    18.0861  -34.1249
            113 C1b C    14.4430  -30.6220
            114 C5a C    13.2520  -29.9214
            115 N1a N    12.0610  -30.6220
            116 O5a O    13.2520  -28.5202
            117 C1b C    16.8951  -34.8255
            118 N1b N    19.3472  -34.8255
            119 C5a C    20.5382  -34.1249
            120 C1b C    15.6340  -34.1249
            121 C5a C    14.4430  -34.8255
            122 N1a N    13.2520  -34.1249
            123 O5a O    14.4430  -36.2968
            124 C1c C    21.7292  -34.8255
            125 O5a O    20.5382  -32.7238
            126 C1b C    22.9202  -34.1249
            127 C6a C    24.1112  -34.8255
            128 O6a O    25.3023  -34.1249
            129 O6a O    24.1112  -36.2267
            130 C2c C    30.1364  -21.3741
            131 N1a N    31.3274  -22.0747
            132 N2a N    30.1364  -19.9729
            133 C1a C    15.6340  -25.6477
            134 C1a C    16.8250  -27.7495
            135 N1b N    21.7292  -36.2267
            136 C5a C    20.5382  -36.9273
            137 O5a O    19.3472  -36.2267
            138 C1c C    20.5382  -38.3285
            139 C1c C    21.7292  -39.0291
            140 N1a N    19.3472  -39.0291
            141 C1a C    22.9903  -38.3285
            142 C1b C    21.7292  -40.4303
            143 C1a C    22.9903  -41.1309
            144 C1d C    31.9200  -38.4300
            145 C6a C    33.3200  -38.4300
            146 X   F    30.5200  -38.4300
            147 X   F    31.9200  -37.0300
            148 X   F    31.9200  -39.8300
            149 O6a O    34.0200  -39.6424
            150 O6a O    34.0200  -37.2176
            151 C1d C    31.9200  -38.4300
            152 C6a C    33.3200  -38.4300
            153 O6a O    34.0200  -39.6424
            154 O6a O    34.0200  -37.2176
            155 X   F    30.5200  -38.4300
            156 X   F    31.9200  -37.0300
            157 X   F    31.9200  -39.8300
            158 C1d C    31.9200  -38.4300
            159 C6a C    33.3200  -38.4300
            160 O6a O    34.0200  -39.6424
            161 O6a O    34.0200  -37.2176
            162 X   F    30.5200  -38.4300
            163 X   F    31.9200  -37.0300
            164 X   F    31.9200  -39.8300
            165 C1d C    31.9200  -38.4300
            166 C6a C    33.3200  -38.4300
            167 O6a O    34.0200  -39.6424
            168 O6a O    34.0200  -37.2176
            169 X   F    30.5200  -38.4300
            170 X   F    31.9200  -37.0300
            171 X   F    31.9200  -39.8300
            172 C1d C    31.9200  -38.4300
            173 C6a C    33.3200  -38.4300
            174 O6a O    34.0200  -39.6424
            175 O6a O    34.0200  -37.2176
            176 X   F    30.5200  -38.4300
            177 X   F    31.9200  -37.0300
            178 X   F    31.9200  -39.8300
BOND        172
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 1 #Up
            7     7   8 1
            8     7   9 2
            9     6  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   11  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   18  16 1 #Up
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 2
            29   22  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   22  35 1 #Down
            35   35  36 1
            36   36  37 2
            37   38  36 1 #Up
            38   38  39 1
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   40  43 1 #Up
            43   39  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 1
            47   45  48 1 #Down
            48   47  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 2
            52   48  53 1
            53   53  54 2
            54   55  53 1 #Down
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   58  59 1
            59   58  60 1
            60   57  61 1
            61   61  62 1
            62   61  63 2
            63   62  64 1
            64   62  65 1 #Up
            65   64  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   65  70 1
            70   70  71 2
            71   72  70 1 #Up
            72   72  73 1
            73   72  74 1
            74   74  75 1
            75   75  76 1
            76   74  77 1 #Up
            77   73  78 1
            78   78  79 1
            79   78  80 2
            80   79  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   79  85 1 #Down
            85   85  86 1
            86   86  87 2
            87   88  86 1 #Down
            88   88  89 1
            89   88  90 1
            90   89  91 1
            91   90  92 1
            92   92  93 1
            93   92  94 2
            94   93  95 1
            95   95  96 1
            96   93  97 1 #Up
            97   97  98 1
            98   98  99 2
            99   98 100 1
            100 100 101 1
            101 100 102 1 #Down
            102 101 103 1
            103 101 104 1
            104 102 105 1
            105 106 105 1 #Up
            106 105 107 2
            107 106 108 1
            108 106 109 1
            109 109 110 1
            110 110 111 2
            111 112 110 1
            112 108 113 1
            113 113 114 1
            114 114 115 1
            115 114 116 2
            116 112 117 1
            117 112 118 1 #Up
            118 118 119 1
            119 117 120 1
            120 120 121 1
            121 121 122 1
            122 121 123 2
            123 124 119 1 #Down
            124 119 125 2
            125 124 126 1
            126 126 127 1
            127 127 128 1
            128 127 129 2
            129  84 130 1
            130 130 131 1
            131 130 132 2
            132  96 133 1
            133  96 134 1
            134 124 135 1
            135 135 136 1
            136 136 137 2
            137 136 138 1
            138 138 139 1
            139 138 140 1 #Down
            140 139 141 1 #Up
            141 139 142 1
            142 142 143 1
            143 144 145 1
            144 144 146 1
            145 144 147 1
            146 144 148 1
            147 145 149 1
            148 145 150 2
            149 151 152 1
            150 151 155 1
            151 151 156 1
            152 151 157 1
            153 152 153 1
            154 152 154 2
            155 158 159 1
            156 158 162 1
            157 158 163 1
            158 158 164 1
            159 159 160 1
            160 159 161 2
            161 165 166 1
            162 165 169 1
            163 165 170 1
            164 165 171 1
            165 166 167 1
            166 166 168 2
            167 172 173 1
            168 172 176 1
            169 172 177 1
            170 172 178 1
            171 173 174 1
            172 173 175 2
BRACKET     1    28.9800  -40.6000   28.9800  -36.1200
            1    35.7700  -36.1200   35.7700  -40.6000
            1  5
  ORIGINAL  1  144 145 149 150 146 147 148
  REPEAT    1  151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166
            1  167 168 169 170 171 172 173 174 175 176 177 178
///
ENTRY       D11249                      Drug
NAME        Enisamium iodide (INN)
FORMULA     C14H15N2O. I
EXACT_MASS  354.0229
MOL_WEIGHT  354.1862
REMARK      ATC code: J05AX17
EFFICACY    Antiviral
DBLINKS     CAS: 201349-37-3
            PubChem: 384585227
ATOM        18
            1   C8x C     8.1200  -15.9600
            2   N5y N     8.1200  -17.3600 #+
            3   C8x C     9.3324  -18.0600
            4   C8x C    10.5449  -17.3600
            5   C8y C    10.5449  -15.9600
            6   C8x C     9.3324  -15.2600
            7   C1a C     6.9076  -18.0600
            8   C5a C    11.7760  -15.2490
            9   N1b N    12.9812  -15.9447
            10  O5a O    11.7757  -13.8601
            11  C1b C    14.1635  -15.2619
            12  C8y C    15.3575  -15.9512
            13  C8x C    15.3576  -17.3597
            14  C8x C    16.5701  -18.0596
            15  C8x C    17.7825  -17.3595
            16  C8x C    17.7823  -15.9509
            17  C8x C    16.5698  -15.2511
            18  X   I     6.7900  -15.3300 #-
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
///
ENTRY       D11250                      Drug
NAME        Pentanedioic acid imidazolyl ethanamide
FORMULA     C10H15N3O3
EXACT_MASS  225.1113
MOL_WEIGHT  225.2444
REMARK      ATC code: J05AX21
EFFICACY    Antiviral
DBLINKS     CAS: 219694-63-0
            PubChem: 384585228
ATOM        16
            1   C6a C    31.9200  -16.0300
            2   O6a O    33.1324  -16.7300
            3   C1b C    30.7076  -16.7300
            4   C1b C    29.5121  -16.0396
            5   C1b C    28.3247  -16.7251
            6   C5a C    27.1335  -16.0371
            7   N1b N    25.9440  -16.7238
            8   O6a O    31.9200  -14.6300
            9   O5a O    27.1335  -14.6303
            10  C1b C    24.7539  -16.0365
            11  C1b C    23.5638  -16.7235
            12  C8y C    22.3740  -16.0363
            13  N5x N    22.3802  -14.6301
            14  C8x C    21.0477  -14.1900
            15  N4x N    20.2174  -15.3213
            16  C8x C    21.0367  -16.4606
BOND        16
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   8 2
            8     6   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   12  16 2
///
ENTRY       D11251                      Drug
NAME        Icotinib
FORMULA     C22H21N3O4
EXACT_MASS  391.1532
MOL_WEIGHT  391.4198
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      ATC code: L01EB08
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 610798-31-7
            PubChem: 384585229
ATOM        29
            1   O2x O    17.9020  -14.5050
            2   C1x C    19.3031  -14.5050
            3   C1x C    20.2958  -15.4905
            4   C1x C    20.2958  -16.8916
            5   C1x C    19.3031  -17.8843
            6   O2x O    17.9020  -17.8843
            7   C1x C    16.9163  -16.8916
            8   C1x C    16.9163  -15.4905
            9   O2x O    21.5082  -17.5916
            10  C8y C    22.7206  -16.8916
            11  C8y C    22.7206  -15.4905
            12  O2x O    21.5082  -14.7905
            13  C8x C    23.9331  -17.5916
            14  C8y C    25.1455  -16.8916
            15  C8y C    25.1455  -15.4905
            16  C8x C    23.9331  -14.7905
            17  C8y C    26.3579  -17.5916
            18  N5x N    27.5704  -16.8916
            19  C8x C    27.5704  -15.4905
            20  N5x N    26.3579  -14.7905
            21  N1b N    26.3584  -18.9696
            22  C8y C    27.5947  -19.6832
            23  C8x C    27.5948  -21.0699
            24  C8y C    28.8073  -21.7699
            25  C8x C    30.0197  -21.0698
            26  C8x C    30.0196  -19.6831
            27  C8x C    28.8071  -18.9831
            28  C3b C    28.8073  -23.1696
            29  C3a C    28.8073  -24.5696
BOND        32
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   1 1
            8     4   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    3  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   24  28 1
            32   28  29 3
///
ENTRY       D11252                      Drug
NAME        Fexinidazole (USAN/INN);
            Fexinidazole (TN)
FORMULA     C12H13N3O3S
EXACT_MASS  279.0678
MOL_WEIGHT  279.3149
CLASS       Antiparasitic
             DG01884  Imidazole antiprotozoal
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: P01CA03
            Product: D11252<US>
EFFICACY    Antiparasitic
  DISEASE   African trypanosomiasis [DS:H00357]
COMMENT     Nitroimidazole derivative
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 59729-37-2
            PubChem: 384585230
ATOM        19
            1   N5x N    19.5817  -19.4830
            2   C8x C    20.0325  -20.8084
            3   C8y C    21.4324  -20.7893
            4   N4y N    21.8468  -19.4520
            5   C8y C    20.7030  -18.6447
            6   N2b N    22.1324  -22.0017 #+
            7   O3a O    23.1223  -22.9917
            8   O3a O    20.5700  -22.9817 #-
            9   C1a C    23.1637  -19.0041
            10  C1b C    20.7532  -17.2205
            11  O2a O    21.9636  -16.5770
            12  C8y C    21.9636  -15.1770
            13  C8x C    23.1826  -14.4732
            14  C8x C    23.1825  -13.0732
            15  C8y C    21.9700  -12.3733
            16  C8x C    20.7510  -13.0771
            17  C8x C    20.7511  -14.4771
            18  S2a S    21.9700  -10.9900
            19  C1a C    23.1899  -10.2857
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 2
            8     6   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 1
///
ENTRY       D11253                      Drug
NAME        Bermekimab (USAN)
FORMULA     C6464H10024N1736O2000S44
EXACT_MASS  145376.3749
MOL_WEIGHT  145466.0466
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCTASGFTFS MFGVHWVRQA PGKGLEWVAA VSYDGSNKYY
            AESVKGRFTI SRDNSKNILF LQMDSLRLED TAVYYCARGR PKVVIPAPLA HWGQGTLVTF
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS SWLAWYQQKP GKAPKLLIYE ASNLETGVPS
            RFSGSGSGSD FTLTISSLQP EDFATYYCQQ TSSFLLSFGG GTKVEHKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      ATC code: L01FX11
EFFICACY    Anti-inflammatory
COMMENT     Monoclonal antibody
            Treatment of inframmatory disease
TARGET      IL1A [HSA:3552] [KO:K04383]
INTERACTION  
DBLINKS     CAS: 1401965-15-8
            PubChem: 384585231
///
ENTRY       D11254                      Drug
NAME        Fluorocholine F-18
FORMULA     C5H13FNO
EXACT_MASS  121.1007
MOL_WEIGHT  122.1612
REMARK      ATC code: V09IX07
EFFICACY    Diagnostic aid
DBLINKS     CAS: 475572-73-7
            PubChem: 384585232
ATOM        8
            1   C1b C    16.2095  -16.9028
            2   N1d N    17.4019  -16.2014 #+
            3   C1b C    18.5942  -16.9028
            4   C1b C    19.8568  -16.2014
            5   O1a O    21.0491  -16.9028
            6   C1a C    17.4019  -14.7986
            7   C1a C    17.4019  -17.6042
            8   X   F    15.0012  -16.2178
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     1   8 1
///
ENTRY       D11255                      Drug
NAME        Navoximod (USAN/INN)
FORMULA     C18H21FN2O2
EXACT_MASS  316.1587
MOL_WEIGHT  316.3699
EFFICACY    Antineoplastic
TARGET      IDO1 [HSA:3620] [KO:K00463]
DBLINKS     CAS: 1402837-78-8
            PubChem: 384585233
            PDB-CCD: LKP
ATOM        23
            1   C1b C    13.7900  -10.5700
            2   C1c C    14.9800  -11.2700
            3   C1y C    16.1981  -10.5799
            4   C1x C    17.3795  -11.2750
            5   C1x C    18.5977  -10.5850
            6   C1y C    18.6092   -9.1850
            7   C1x C    17.4277   -8.4899
            8   C1x C    16.1396   -9.1799
            9   O1a O    19.8420   -8.4868
            10  C1y C    12.5719  -11.2601
            11  N4y N    11.3246  -10.6926
            12  C8y C    10.3994  -11.7034
            13  C8y C    11.0749  -12.8957
            14  C8y C    12.4175  -12.6218
            15  C8x C    10.6492   -9.5002
            16  N5x N     9.3065   -9.7742
            17  C8x C     9.1521  -11.1358
            18  C8x C    10.6314  -14.2236
            19  C8x C    11.5596  -15.2716
            20  C8x C    12.9023  -14.9977
            21  C8y C    13.3458  -13.6698
            22  O1a O    14.9686  -12.6700
            23  X   F    14.7458  -13.6698
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     6   9 1 #Up
            10   10   1 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   14  21 2
            25    2  22 1 #Down
            26   21  23 1
///
ENTRY       D11256                      Drug
NAME        Seladelpar (USAN/INN)
FORMULA     C21H23F3O5S
EXACT_MASS  444.1218
MOL_WEIGHT  444.4645
REMARK      Chemical structure group: DG02957
EFFICACY    Anti-inflammatory, Peroxisome proliferator-activated receptor (PPAR) delta agonist
COMMENT     Treatment of homozygous familial hypercholesterolemia (HoFH)
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
DBLINKS     CAS: 851528-79-5
            PubChem: 384585234
ATOM        30
            1   C8x C    10.3600  -14.5600
            2   C8y C    10.3600  -15.9600
            3   C8x C    11.5724  -16.6600
            4   C8x C    12.7849  -15.9600
            5   C8y C    12.7849  -14.5600
            6   C8x C    11.5724  -13.8600
            7   O2a O    14.0160  -13.8490
            8   C1b C    15.2212  -14.5447
            9   C1c C    16.4035  -13.8619
            10  C1b C    17.5975  -14.5512
            11  S2a S    18.7854  -13.8652
            12  C8y C    19.9765  -14.5529
            13  C8x C    19.9766  -15.9597
            14  C8y C    21.1891  -16.6597
            15  C8y C    22.4015  -15.9596
            16  C8x C    22.4014  -14.5527
            17  C8x C    21.1889  -13.8528
            18  C1a C    21.1892  -18.0598
            19  O2a O    23.6130  -16.6590
            20  C1b C    24.8076  -15.9690
            21  C6a C    25.9955  -16.6547
            22  O6a O    27.1864  -15.9668
            23  O6a O    25.9958  -18.0598
            24  C1d C     9.1476  -16.6600
            25  X   F     7.9351  -17.3600
            26  X   F     8.4476  -15.4476
            27  X   F     9.8476  -17.8724
            28  O2a O    16.4035  -12.4602
            29  C1b C    17.5983  -11.7702
            30  C1a C    17.5984  -10.3603
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   14  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25    2  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
            29    9  28 1 #Up
            30   28  29 1
            31   29  30 1
///
ENTRY       D11257                      Drug
NAME        Seladelpar lysine (USAN);
            Seladelpar lysine dihydrate
FORMULA     C21H23F3O5S. C6H14N2O2. 2H2O
EXACT_MASS  626.2485
MOL_WEIGHT  626.6827
REMARK      Chemical structure group: DG02957
EFFICACY    Anti-inflammatory, Peroxisome proliferator-activated receptor (PPAR) delta agonist
COMMENT     Treatment of homozygous familial hypercholesterolemia (HoFH)
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
DBLINKS     CAS: 928821-40-3
            PubChem: 384585235
ATOM        42
            1   C8x C    11.4314  -16.5510
            2   C8y C    11.4314  -17.9536
            3   C8x C    12.6236  -18.6549
            4   C8x C    13.8158  -17.9536
            5   C8y C    13.8158  -16.5510
            6   C8x C    12.6236  -15.8497
            7   O2a O    15.0782  -15.8497
            8   C1b C    16.2704  -16.5510
            9   C1c C    17.4627  -15.8497
            10  C1b C    18.6549  -16.5510
            11  S2a S    19.8471  -15.8497
            12  C8y C    21.0394  -16.5510
            13  C8x C    21.0394  -17.9536
            14  C8y C    22.3017  -18.6549
            15  C8y C    23.4940  -17.9536
            16  C8x C    23.4940  -16.5510
            17  C8x C    22.3017  -15.8497
            18  C1a C    22.3017  -20.0575
            19  O2a O    24.7563  -18.6549
            20  C1b C    25.9486  -17.9536
            21  C6a C    27.1408  -18.6549
            22  O6a O    28.3330  -17.9536
            23  O6a O    27.1408  -20.0575
            24  C1d C    10.1690  -18.6549
            25  X   F     8.9768  -19.3562
            26  X   F     9.4677  -17.3925
            27  X   F    10.8703  -19.8471
            28  O2a O    17.4627  -14.4470
            29  C1b C    18.6549  -13.7457
            30  C1a C    18.6549  -12.3431
            31  C1c C    33.9587  -17.9995
            32  C1b C    35.2194  -17.2991
            33  C6a C    32.8380  -17.2291
            34  N1a N    34.0287  -19.4003
            35  C1b C    36.4101  -17.9995
            36  O6a O    31.5773  -17.9295
            37  O6a O    32.8380  -15.8283
            38  C1b C    37.6008  -17.3692
            39  C1b C    38.8615  -18.0696
            40  N1a N    40.0522  -17.3692
            41  O0  O    37.8000  -13.5100
            42  O0  O    37.8000  -14.8400
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   14  18 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25    2  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
            29    9  28 1 #Up
            30   28  29 1
            31   29  30 1
            32   31  32 1
            33   31  33 1
            34   31  34 1 #Down
            35   32  35 1
            36   33  36 1
            37   33  37 2
            38   35  38 1
            39   38  39 1
            40   39  40 1
///
ENTRY       D11258                      Drug
NAME        Roluperidone (USAN)
FORMULA     C22H23FN2O2
EXACT_MASS  366.1744
MOL_WEIGHT  366.4286
REMARK      Chemical structure group: DG02958
EFFICACY    Antipsychotic
COMMENT     Treatment of schizophrenia
DBLINKS     CAS: 359625-79-9
            PubChem: 384585236
            PDB-CCD: YT7
ATOM        27
            1   N1y N    22.4700  -14.9800
            2   C5x C    22.8900  -16.3100
            3   C8y C    24.2900  -16.3100
            4   C8y C    24.7100  -14.9800
            5   C1x C    23.5900  -14.1400
            6   C8x C    25.2000  -17.3600
            7   C8x C    26.6000  -17.0800
            8   C8x C    27.0200  -15.7500
            9   C8x C    26.1100  -14.7000
            10  C1b C    21.2800  -14.2800
            11  C1y C    20.0900  -14.9800
            12  C1x C    18.8719  -14.2899
            13  C1x C    17.7352  -14.9997
            14  N1y N    17.6766  -16.3997
            15  C1x C    18.8947  -17.0898
            16  C1x C    20.1014  -16.3800
            17  C1b C    16.4864  -17.0603
            18  C5a C    15.3194  -16.3600
            19  C8y C    14.0951  -17.0395
            20  O5a O    15.3428  -14.9801
            21  C8x C    12.8631  -16.3006
            22  C8x C    11.6391  -16.9803
            23  C8y C    11.6158  -18.3801
            24  C8x C    12.8478  -19.1190
            25  C8x C    14.0717  -18.4393
            26  X   F    10.3825  -19.0647
            27  O5x O    22.0624  -17.4392
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11   10   1 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   19  25 1
            29   23  26 1
            30    2  27 2
///
ENTRY       D11259                      Drug
NAME        Roluperidone hydrochloride (USAN);
            Roluperidone hydrochloride dihydrate
FORMULA     C22H23FN2O2. HCl. 2H2O
EXACT_MASS  438.1722
MOL_WEIGHT  438.9201
REMARK      Chemical structure group: DG02958
EFFICACY    Antipsychotic
COMMENT     Treatment of schizophrenia
DBLINKS     CAS: 1937215-88-7
            PubChem: 384585237
ATOM        30
            1   N1y N    22.4276  -14.4873
            2   C5x C    22.8455  -15.8802
            3   C8y C    24.2384  -15.8802
            4   C8y C    24.6563  -14.4873
            5   C1x C    23.5419  -13.6515
            6   C8x C    25.1439  -16.9250
            7   C8x C    26.5368  -16.6464
            8   C8x C    26.9547  -15.2534
            9   C8x C    26.0493  -14.2087
            10  C1b C    21.2435  -13.7908
            11  C1y C    20.0595  -14.4873
            12  C1x C    18.8058  -13.8604
            13  C1x C    17.6915  -14.5569
            14  N1y N    17.6918  -15.9499
            15  C1x C    18.8755  -16.6464
            16  C1x C    20.0595  -15.9499
            17  C1b C    16.4378  -16.5767
            18  C5a C    15.2538  -15.8802
            19  C8y C    14.0697  -16.5767
            20  O5a O    15.2534  -14.4873
            21  C8x C    12.8161  -15.8106
            22  C8x C    11.6320  -16.5071
            23  C8y C    11.6324  -17.9001
            24  C8x C    12.8161  -18.6662
            25  C8x C    14.0701  -17.9697
            26  X   F    10.3784  -18.5965
            27  O5x O    22.0097  -16.9946
            28  X   Cl   29.4000  -14.4200
            29  O0  O    29.8900  -16.6600
            30  O0  O    29.8900  -17.9900
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11   10   1 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   19  25 1
            29   23  26 1
            30    2  27 2
///
ENTRY       D11260                      Drug
NAME        Carotuximab (USAN/INN)
FORMULA     C6420H9922N1718O2010S46
EXACT_MASS  144717.4148
MOL_WEIGHT  144806.7693
SEQUENCE    (Heavy chain)
            EVKLEESGGG LVQPGGSMKL SCAASGFTFS DAWMDWVRQS PEKGLEWVAE IRSKASNHAT
            YYAESVKGRF TISRDDSKSS VYLQMNSLRA EDTGIYYCTR WRRFFDSWGQ GTTLTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            QIVLSQSPAI LSASPGEKVT MTCRASSSVS YMHWYQQKPG SSPKPWIYAT SNLASGVPVR
            FSGSGSGTSY SLTISRVEAE DAATYYCQQW SSNPLTFGAG TKLELKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H98, H145-H201, H221-L213, H227-H'227, H230-H'230, H2620H322, H368-H426, H'22-H'98, H'145-L'213, H'262-H'322, H'368-H'426, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-endoglin antibody
COMMENT     Monoclonal antibody
TARGET      ENG (CD105) [HSA:2022] [KO:K06526]
DBLINKS     CAS: 1268714-50-6
            PubChem: 384585238
///
ENTRY       D11261                      Drug
NAME        Marstacimab (USAN)
FORMULA     C6304H9766N1678O2006S44
EXACT_MASS  142480.1473
MOL_WEIGHT  142567.8938
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVSA ISGSGGSTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAILG ATSLSAFDIW GQGTMVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPEAAGA
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            QSVLTQPPSV SGAPGQRVTI SCTGSSSNIG AGYDVHWYQQ LPGTAPKLLI YGNSNRPSGV
            PDRFSGSKSG TSASLAITGL QAEDEADYYC QSYDSSLSGS GVFGGGTKLT VLGQPKAAPS
            VTLFPPSSEE LQANKATLVC LISDFYPGAV TVAWKADSSP VKAGVETTTP SKQSNNKYAA
            SSYLSLTPEQ WKSHRSYSCQ VTHEGSTVEK TVAPTECS
            (Disulfide bridge: H22-H96, H147-H203, H223-L217, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'217, H'264-H'324, H'370-H'428, L22-L90, L140-L199, L'22-L'90, L'140-L'199)
  TYPE      Peptide
EFFICACY    Bleeding suppressant, Anti-tissue factor pathway inhibitor antibody
COMMENT     Monoclonal antibody
            Preventing bleeding in patients with hemophilia
TARGET      TFPI [HSA:7035] [KO:K03909]
DBLINKS     CAS: 1985638-39-8
            PubChem: 384585239
///
ENTRY       D11262                      Drug
NAME        Andecaliximab (USAN/INN)
FORMULA     C6396H9868N1680O2010S46
EXACT_MASS  143842.8754
MOL_WEIGHT  143931.8291
SEQUENCE    (Heavy chain)
            XVQLQESGPG LVKPSETLSL TCTVSGFSLL SYGVHWVRQP PGKGLEWLGV IWTGGTTNYN
            SALMSRFTIS KDDSKNTVYL KMNSLKTEDT AIYYCARYYY GMDYWGQGTL VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEFL GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ FNSTYRVVSV
            LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS RWQEGNVFSC
            SVMHEALHNH YTQKSLSLSL G
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVR NTVAWYQQKP GKAPKLLIYS SSYRNTGVPD
            RFSGSGSGTD FTLTISSLQA EDVAVYYCQQ HYITPYTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H129-L214, H142-H198, H221-H'221, H224-H'224, H256-H316, H362-H420, H'22-H'95, H'129-L'214, H'142-H'198, H'256-H'316, H'362-H'420, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Antineoplastic, Anti-matrix metalloproteinase 9 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer and inflammatory diseases
TARGET      MMP9 [HSA:4318] [KO:K01403]
DBLINKS     CAS: 1518996-49-0
            PubChem: 384585240
///
ENTRY       D11263                      Drug
NAME        Telacebec (USAN/INN)
FORMULA     C29H28ClF3N4O2
EXACT_MASS  556.1853
MOL_WEIGHT  557.0064
EFFICACY    Antibacterial (tuberculostatic)
DBLINKS     CAS: 1334719-95-7
            PubChem: 384585241
            PDB-CCD: HUU
ATOM        39
            1   C8y C    17.7100  -17.9200
            2   N4y N    17.7100  -19.3200
            3   C8y C    16.3800  -19.7400
            4   N5x N    15.5400  -18.6200
            5   C8y C    16.3800  -17.5000
            6   C8x C    16.0776  -21.1069
            7   C8x C    17.1102  -22.0523
            8   C8y C    18.4402  -21.6323
            9   C8x C    18.7426  -20.2654
            10  C1b C    15.9520  -16.1670
            11  C1a C    14.5919  -15.8730
            12  C5a C    18.8392  -17.0924
            13  N1b N    20.2392  -17.0924
            14  O5a O    18.3993  -15.7479
            15  C1b C    20.9315  -18.2916
            16  C8y C    22.3298  -18.2916
            17  C8x C    23.0207  -19.4878
            18  C8x C    24.4207  -19.4876
            19  C8y C    25.1205  -18.2751
            20  C8x C    24.4297  -17.0789
            21  C8x C    23.0297  -17.0790
            22  N1y N    26.5300  -18.2750
            23  C1x C    27.2279  -19.4836
            24  C1x C    28.6279  -19.4835
            25  C1y C    29.3278  -18.2710
            26  C1x C    28.6299  -17.0624
            27  C1x C    27.2299  -17.0625
            28  C8y C    30.7300  -18.2709
            29  C8x C    31.4297  -19.4826
            30  C8x C    32.8297  -19.4825
            31  C8y C    33.5296  -18.2700
            32  C8x C    32.8299  -17.0583
            33  C8x C    31.4299  -17.0584
            34  O2a O    34.9300  -18.2698
            35  C1d C    35.6302  -19.4823
            36  X   F    36.3302  -20.6948
            37  X   F    34.4177  -20.1823
            38  X   F    36.8426  -18.7823
            39  X   Cl   19.4549  -22.5617
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    5  10 1
            12   10  11 1
            13    1  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   34  35 1
            40   35  36 1
            41   35  37 1
            42   35  38 1
            43    8  39 1
///
ENTRY       D11264                      Drug
NAME        Brilanestrant (USAN/INN)
FORMULA     C26H20ClFN2O2
EXACT_MASS  446.1197
MOL_WEIGHT  446.9006
EFFICACY    Antineoplastic, Estrogen receptor degrader
COMMENT     Treatment of ER positive breast cancer
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 1365888-06-7
            PubChem: 384585242
            PDB-CCD: 7I0
ATOM        32
            1   C8y C    17.7800  -31.2900
            2   C8x C    17.7800  -32.6900
            3   C8x C    18.9924  -33.3900
            4   C8y C    20.2049  -32.6900
            5   C8x C    20.2049  -31.2900
            6   C8x C    18.9924  -30.5900
            7   C2c C    16.5676  -30.5900
            8   C8y C    15.3721  -31.2804
            9   C8x C    14.1847  -30.5949
            10  C8x C    12.9723  -31.2950
            11  C8y C    12.9724  -32.6950
            12  C8y C    14.1597  -33.3804
            13  C8x C    15.3721  -32.6804
            14  C2c C    16.5675  -29.1902
            15  C1b C    15.3719  -28.4998
            16  C8y C    17.7968  -28.4803
            17  C8x C    19.0008  -29.1754
            18  C8x C    20.2132  -28.4753
            19  C8y C    20.2132  -27.0753
            20  C8x C    19.0092  -26.3802
            21  C8y C    17.7967  -27.0803
            22  X   Cl   16.5761  -26.3754
            23  X   F    21.4317  -26.3717
            24  C1a C    15.3718  -27.0903
            25  N4x N    11.9535  -33.6124
            26  N5x N    12.5112  -34.8648
            27  C8x C    13.8747  -34.7215
            28  C2b C    21.4360  -33.4010
            29  C2b C    22.6412  -32.7053
            30  C6a C    23.8536  -33.4053
            31  O6a O    25.0850  -32.6945
            32  O6a O    23.8537  -34.7899
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    7  14 2
            16   14  15 1
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   21  22 1
            25   19  23 1
            26   15  24 1
            27   11  25 1
            28   25  26 1
            29   26  27 2
            30   12  27 1
            31    4  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 1
            35   30  32 2
///
ENTRY       D11265                      Drug
NAME        Taldefgrobep alfa (USAN);
            Talditercept alfa (USAN)
FORMULA     C3386H5242N882O1048S16
EXACT_MASS  75539.9537
MOL_WEIGHT  75586.1723
SEQUENCE    DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPELQLE ESAAEAQEGE
            LEGVSDVPRD LEVVAATPTS LLISWTLPHA GRAHYYRITY GETGGNSPVQ EFTVPGRGVT
            ATISGLKPGV DYTITVYAVT VTTTKVIHYK PISINYRTEI
            (Disulfide bridge: 6-6', 9-9', 41-101, 41'-101', 147-205, 147'-205')
  TYPE      Peptide
EFFICACY    Myostatin inhibitor
COMMENT     Treatment of ALS, Duchenne muscular dystrophy and spinal muscular atrophy
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 1580555-26-5
            PubChem: 384585243
///
ENTRY       D11266                      Drug
NAME        Diclofenac etalhyaluronate (USAN/INN)
REMARK      Chemical structure group: DG02959
            Product (DG02959): D11020<JP>
EFFICACY    Anti-inflammatory
COMMENT     Treatment of signs and symptoms of osteoarthritis of the knee
DBLINKS     CAS: 1608089-20-8
            PubChem: 384585244
///
ENTRY       D11267                      Drug
NAME        Nemiralisib (USAN/INN)
FORMULA     C26H28N6O
EXACT_MASS  440.2325
MOL_WEIGHT  440.5401
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG02995
EFFICACY    Antiasthmatic, Anti-inflammatory, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CD [HSA:5293] [KO:K00922]
DBLINKS     CAS: 1254036-71-9
            PubChem: 384585245
            PDB-CCD: VVX
ATOM        33
            1   C8y C    20.5800  -17.7800
            2   C8y C    20.5800  -19.1800
            3   C8x C    19.3900  -19.8800
            4   C8y C    18.1300  -19.1800
            5   C8x C    18.1300  -17.7800
            6   C8y C    19.3900  -17.0800
            7   C8x C    21.9100  -17.3600
            8   N5x N    22.7500  -18.4800
            9   N4x N    21.9100  -19.6000
            10  C8y C    16.9400  -19.8800
            11  C8y C    16.9400  -21.2800
            12  C8y C    15.6800  -21.9800
            13  C8x C    14.4900  -21.2800
            14  C8x C    14.4900  -19.8800
            15  C8x C    15.6800  -19.1800
            16  C8x C    17.9900  -22.1900
            17  C8x C    17.4300  -23.5200
            18  N4x N    16.0300  -23.3800
            19  C8y C    19.3900  -15.6800
            20  O2x O    20.5100  -14.8400
            21  C8y C    20.0900  -13.5800
            22  C8x C    18.6900  -13.5800
            23  N5x N    18.2700  -14.8400
            24  C1b C    20.9300  -12.4600
            25  N1y N    22.3300  -12.4600
            26  C1x C    23.0300  -13.6500
            27  C1x C    24.4300  -13.6500
            28  N1y N    25.1300  -12.4600
            29  C1x C    24.4300  -11.2000
            30  C1x C    23.0300  -11.2000
            31  C1c C    26.5300  -12.4600
            32  C1a C    27.2300  -11.2700
            33  C1a C    27.2300  -13.6500
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    4  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   11  16 1
            19   16  17 2
            20   17  18 1
            21   12  18 1
            22    6  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   19  23 2
            28   21  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   28  31 1
            37   31  32 1
            38   31  33 1
///
ENTRY       D11268                      Drug
NAME        Vonlerolizumab (USAN/INN);
            Pogalizumab
FORMULA     C6444H9976N1716O2024S44
EXACT_MASS  145191.8158
MOL_WEIGHT  145281.303
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYTFT DSYMSWVRQA PGQGLEWIGD MYPDNGDSSY
            NQKFRERVTI TRDTSTSTAY LELSSLRSED TAVYYCVLAP RWYFSVWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDIS NYLNWYQQKP GKAPKLLIYY TSRLRSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ GHTLPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L214, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'214, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD134 antibody
COMMENT     Monoclonal antibody
TARGET      TNFRSF4 (CD134, OX40) [HSA:7293] [KO:K05142]
DBLINKS     CAS: 1638935-72-4
            PubChem: 384585246
///
ENTRY       D11269                      Drug
NAME        Seltorexant (USAN/INN)
FORMULA     C21H22FN7O
EXACT_MASS  407.187
MOL_WEIGHT  407.4441
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
EFFICACY    Antidepressant, Hypnotic, Olexin receptor antagonist
COMMENT     Treatment of insomnia and major depressive disorder
TARGET      HCRTR2 [HSA:3062] [KO:K04239]
DBLINKS     CAS: 1293281-49-8
            PubChem: 384585247
ATOM        30
            1   C1y C    14.0700  -17.7800
            2   C1y C    14.0700  -19.1800
            3   C1x C    15.4015  -19.6126
            4   N1y N    16.2244  -18.4800
            5   C1x C    15.4015  -17.3474
            6   C1x C    12.7385  -17.3474
            7   N1y N    11.9156  -18.4800
            8   C1x C    12.7385  -19.6126
            9   C8y C    10.5000  -18.4800
            10  N5x N     9.8000  -17.2676
            11  C8y C     8.4000  -17.2676
            12  C8x C     7.7000  -18.4800
            13  C8y C     8.4000  -19.6924
            14  N5x N     9.8000  -19.6924
            15  C1a C     7.7096  -16.0721
            16  C1a C     7.7096  -20.8879
            17  C5a C    17.6400  -18.4800
            18  O5a O    18.3400  -19.6924
            19  C8y C    18.3400  -17.2676
            20  C8y C    19.7398  -17.2676
            21  C8x C    20.4398  -16.0551
            22  C8x C    19.7398  -14.8427
            23  C8x C    18.3400  -14.8427
            24  C8y C    17.6400  -16.0551
            25  X   F    16.2402  -16.0551
            26  N4y N    20.4512  -18.4958
            27  N5x N    20.0051  -19.8107
            28  C8x C    21.1179  -20.6413
            29  C8x C    22.2516  -19.8397
            30  N5x N    21.8396  -18.5137
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   11  15 1
            18   13  16 1
            19    4  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   20  26 1
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   26  30 1
///
ENTRY       D11270                      Drug
NAME        Pexidartinib (USAN/INN)
FORMULA     C20H15ClF3N5
EXACT_MASS  417.0968
MOL_WEIGHT  417.8148
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03182  UGT1A4 substrate
REMARK      ATC code: L01EX15
            Chemical structure group: DG02960
            Product (DG02960): D11271<US>
EFFICACY    Antineoplastic, Macrophage colony-stimulating factor receptor antagonist
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
            KIT (CD117) [HSA:3815] [KO:K05091]
            FLT3* (CD135) [HSA_VAR:2322v2] [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A4 [HSA:54657]
INTERACTION  
DBLINKS     CAS: 1029044-16-3
            PubChem: 384585248
            ChEBI: 145373
            PDB-CCD: P31
ATOM        29
            1   C8x C    22.1900  -15.7500
            2   C8y C    22.1900  -17.1500
            3   C8x C    23.4024  -17.8500
            4   N5x N    24.6149  -17.1500
            5   C8y C    24.6149  -15.7500
            6   C8x C    23.4024  -15.0500
            7   C1d C    25.8460  -15.0390
            8   X   F    27.0584  -14.3390
            9   X   F    25.1460  -13.8265
            10  X   F    26.5460  -16.2514
            11  C1b C    20.9776  -17.8500
            12  N1b N    19.7821  -17.1596
            13  C8y C    18.5947  -17.8451
            14  N5x N    17.4035  -17.1571
            15  C8x C    16.1910  -17.8569
            16  C8y C    16.1908  -19.2569
            17  C8x C    17.3820  -19.9449
            18  C8x C    18.5945  -19.2451
            19  C1b C    14.9658  -19.9641
            20  C8y C    13.7581  -19.2667
            21  C8x C    13.7945  -17.8500
            22  N4x N    12.4631  -17.3771
            23  C8y C    11.6019  -18.4972
            24  C8y C    12.4010  -19.6624
            25  N5x N    10.2061  -18.6057
            26  C8x C     9.6022  -19.8688
            27  C8y C    10.4013  -21.0339
            28  C8x C    11.7971  -20.9254
            29  X   Cl    9.8163  -22.2583
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   27  29 1
///
ENTRY       D11271                      Drug
NAME        Pexidartinib hydrochloride (JAN/USAN);
            Turalio (TN)
FORMULA     C20H15ClF3N5. HCl
EXACT_MASS  453.0735
MOL_WEIGHT  454.2758
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03182  UGT1A4 substrate
REMARK      ATC code: L01EX15
            Chemical structure group: DG02960
            Product (DG02960): D11271<US>
EFFICACY    Antineoplastic, Macrophage colony-stimulating factor receptor antagonist
COMMENT     Treatment of tenosynovial giant cell tumor
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
            KIT (CD117) [HSA:3815] [KO:K05091]
            FLT3* (CD135) [HSA_VAR:2322v2] [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT1A4 [HSA:54657]
INTERACTION  
DBLINKS     CAS: 2040295-03-0
            PubChem: 384585249
ATOM        30
            1   C8x C    22.5023  -13.8367
            2   C8y C    22.5023  -15.2344
            3   C8x C    23.7601  -15.9332
            4   N5x N    24.9481  -15.2344
            5   C8y C    24.9481  -13.8367
            6   C8x C    23.7601  -13.1379
            7   C1d C    26.1361  -13.1379
            8   X   F    27.3940  -12.4391
            9   X   F    25.4373  -11.9499
            10  X   F    26.8350  -14.3259
            11  C1b C    21.3143  -15.9332
            12  N1b N    20.1263  -15.2344
            13  C8y C    18.9383  -15.9332
            14  N5x N    17.7503  -15.2344
            15  C8x C    16.4924  -15.9332
            16  C8y C    16.4924  -17.3308
            17  C8x C    17.6804  -18.0297
            18  C8x C    18.9383  -17.3308
            19  C1b C    15.3044  -18.0297
            20  C8y C    14.1164  -17.3308
            21  C8x C    14.1164  -15.9332
            22  N4x N    12.7886  -15.4440
            23  C8y C    11.9500  -16.5621
            24  C8y C    12.7187  -17.7501
            25  N5x N    10.5524  -16.7019
            26  C8x C     9.9234  -17.9598
            27  C8y C    10.7620  -19.1478
            28  C8x C    12.1597  -19.0080
            29  X   Cl   10.1331  -20.3358
            30  X   Cl   26.3900  -19.8800
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   24  28 2
            32   27  29 1
///
ENTRY       D11272                      Drug
NAME        Borofalan (10B) (JAN);
            Boronophenylalanine B-10
FORMULA     C9H12BNO4
EXACT_MASS  208.0896
MOL_WEIGHT  209.0069
REMARK      Therapeutic category: 4291
            Product: D11272<JP>
EFFICACY    Antineoplastic, Diagnostic aid, Radioactive agent
COMMENT     Boron neutron capture therapy
DBLINKS     CAS: 80994-59-8
            PubChem: 384585250
ATOM        15
            1   C8x C    13.7200  -14.1400
            2   C8y C    13.7200  -15.5400
            3   C8x C    14.9324  -16.2400
            4   C8x C    16.1449  -15.5400
            5   C8y C    16.1449  -14.1400
            6   C8x C    14.9324  -13.4400
            7   Z   B    12.5076  -16.2400
            8   O1a O    10.7521  -14.9896
            9   O1a O    12.5075  -17.6398
            10  C1b C    17.3760  -13.4290
            11  C1c C    18.5812  -14.1247
            12  C6a C    19.7635  -13.4419
            13  O6a O    20.9575  -14.1312
            14  O6a O    19.7635  -12.0402
            15  N1a N    18.5816  -15.5396
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 2
            15   11  15 1 #Up
///
ENTRY       D11273                      Drug
NAME        Molidustat sodium (JAN/USAN);
            Musredo (TN)
FORMULA     C13H13N8O2. Na
EXACT_MASS  336.1059
MOL_WEIGHT  336.2845
REMARK      Therapeutic category: 3999
            Chemical structure group: DG03157
            Product (DG03157): D11273<JP>
EFFICACY    Anti-anemic, Hypoxia inducible factor-prolyl hydroxylase (HIF-PH) inhibitor
COMMENT     Management of anemia associated with chronic kidney disease in cats
TARGET      EGLN (HPH) [HSA:54583 112398 112399] [KO:K09592]
INTERACTION  
DBLINKS     CAS: 1375799-59-9
            PubChem: 384585251
ATOM        24
            1   C8y C    16.0300  -20.9300
            2   N5x N    16.0300  -22.3300
            3   C8x C    17.2424  -23.0300
            4   N5x N    18.4549  -22.3300
            5   C8y C    18.4549  -20.9300
            6   C8x C    17.2424  -20.2300
            7   N1y N    19.6860  -20.2190
            8   C1x C    20.8912  -20.9147
            9   C1x C    22.1035  -20.2146
            10  O2x O    22.1035  -18.8146
            11  C1x C    20.8983  -18.1189
            12  C1x C    19.6859  -18.8190
            13  N4y N    14.8176  -20.2300
            14  C8y C    14.8304  -18.8300
            15  C8y C    13.5053  -18.3861
            16  C8x C    12.6736  -19.5092
            17  N5x N    13.4847  -20.6472
            18  O1a O    15.9768  -18.0129 #-
            19  N4y N    13.0920  -17.0739
            20  C8x C    13.9215  -15.9537
            21  C8x C    13.1124  -14.8186
            22  N5x N    11.7830  -15.2373
            23  N5x N    11.7703  -16.6311
            24  Z   Na   15.7500  -15.8200 #+
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   14  18 1
            21   15  19 1
            22   19  20 1
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   20  21 2
///
ENTRY       D11274                      Drug
NAME        Praliciguat (USAN/INN)
FORMULA     C21H14F8N6O2
EXACT_MASS  534.105
MOL_WEIGHT  534.3621
CLASS       Cardiovascular agent
             DG03006  Guanylate cyclase activator
EFFICACY    Vasodilator, Guanylate cyclase activator
COMMENT     Treatment of cardiovascular conditions
TARGET      GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
INTERACTION  
DBLINKS     CAS: 1628730-49-3
            PubChem: 384585252
ATOM        37
            1   N5x N    18.2000  -12.1800
            2   C8y C    18.2000  -13.5800
            3   N5x N    19.3900  -14.2800
            4   C8y C    20.6500  -13.5800
            5   C8y C    20.6500  -12.1800
            6   C8x C    19.3900  -11.4800
            7   C8y C    17.0100  -14.2800
            8   N5x N    15.8900  -13.4400
            9   N4y N    14.7700  -14.2800
            10  C8y C    15.1900  -15.6100
            11  C8x C    16.5900  -15.6100
            12  X   F    21.8400  -11.4800
            13  N1b N    21.8400  -14.2800
            14  C1b C    23.0300  -13.5800
            15  C1d C    24.2200  -14.2800
            16  C1b C    13.5800  -13.5800
            17  C8y C    12.3900  -14.2800
            18  C8y C    11.1719  -13.5899
            19  C8x C     9.9652  -14.2997
            20  C8x C     9.9066  -15.6997
            21  C8x C    11.1947  -16.3898
            22  C8x C    12.4014  -15.6800
            23  X   F    11.2303  -12.1806
            24  C8y C    14.3624  -16.7392
            25  C8x C    12.9500  -16.7334
            26  C8x C    12.5081  -18.0750
            27  O2x O    13.6473  -18.9098
            28  N5x N    14.7934  -18.0843
            29  O1a O    25.4267  -14.9898
            30  C1d C    23.5939  -15.5322
            31  C1d C    24.8461  -13.0278
            32  X   F    26.2479  -13.0137
            33  X   F    24.0723  -11.8559
            34  X   F    25.4761  -11.7678
            35  X   F    22.1921  -15.5463
            36  X   F    24.3677  -16.7041
            37  X   F    22.9639  -16.7922
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    5  12 1
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17   16   9 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   10  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 1
            31   24  28 2
            32   15  29 1
            33   15  30 1
            34   15  31 1
            35   31  32 1
            36   31  33 1
            37   31  34 1
            38   30  35 1
            39   30  36 1
            40   30  37 1
///
ENTRY       D11275                      Drug
NAME        Rosiptor (USAN/INN)
FORMULA     C20H35NO2
EXACT_MASS  321.2668
MOL_WEIGHT  321.4974
REMARK      Chemical structure group: DG02961
EFFICACY    Anti-inflammatory
COMMENT     Treatment of interstitial cystitis/bladder pain syndrome
TARGET      INPP5D (SHIP1) [HSA:3635] [KO:K03084]
DBLINKS     CAS: 782487-28-9
            PubChem: 384585253
ATOM        23
            1   C1y C    16.5200  -17.3600
            2   C1x C    16.5200  -15.9600
            3   C1x C    17.7100  -15.2600
            4   C1z C    18.9700  -15.9600
            5   C1y C    18.9700  -17.3600
            6   C1y C    17.7100  -18.0600
            7   C1z C    15.3300  -18.0600
            8   C1y C    15.3300  -19.4600
            9   C1x C    14.0700  -20.1600
            10  C1y C    12.8800  -19.4600
            11  C1x C    12.8800  -18.0600
            12  C1x C    14.0700  -17.3600
            13  O1a O    11.6900  -20.1600
            14  C1b C    16.5200  -20.1600
            15  C1b C    17.7100  -19.4600
            16  C1a C    15.3300  -16.6600
            17  O1a O    16.5200  -21.5600
            18  N1a N    18.9000  -20.1600
            19  C1a C    18.9700  -14.5600
            20  C1x C    21.3949  -17.3600
            21  C1x C    21.3949  -15.9600
            22  C2y C    20.1824  -15.2600
            23  C2a C    20.1824  -13.8602
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1 #Up
            15    8  14 1 #Up
            16    7  16 1 #Up
            17    6  15 1 #Down
            18   14  17 1
            19   15  18 1
            20    4  19 1 #Up
            21    5  20 1
            22   20  21 1
            23   21  22 1
            24    4  22 1
            25   22  23 2
///
ENTRY       D11276                      Drug
NAME        Rosiptor acetate (USAN)
FORMULA     C20H35NO2. C2H4O2
EXACT_MASS  381.2879
MOL_WEIGHT  381.5494
REMARK      Chemical structure group: DG02961
EFFICACY    Anti-inflammatory
COMMENT     Treatment of interstitial cystitis/bladder pain syndrome
TARGET      INPP5D (SHIP1) [HSA:3635] [KO:K03084]
DBLINKS     CAS: 782487-29-0
            PubChem: 384585254
ATOM        27
            1   C1y C    18.6208  -15.8206
            2   C1x C    18.6208  -14.4906
            3   C1x C    19.7408  -13.7906
            4   C1z C    21.0009  -14.4906
            5   C1y C    21.0009  -15.8206
            6   C1y C    19.7408  -16.5207
            7   C1z C    17.4307  -16.5207
            8   C1y C    17.4307  -17.9207
            9   C1x C    16.2407  -18.5508
            10  C1y C    15.0506  -17.9207
            11  C1x C    15.0506  -16.5207
            12  C1x C    16.2407  -15.8206
            13  O1a O    13.9306  -18.5508
            14  C1b C    18.6208  -18.5508
            15  C1b C    19.7408  -17.9207
            16  C1a C    17.4307  -15.1906
            17  O1a O    18.6208  -19.9508
            18  N1a N    20.9309  -18.5508
            19  C1a C    21.0009  -13.0905
            20  C1x C    23.3110  -15.8206
            21  C1x C    23.3110  -14.4906
            22  C2y C    22.1909  -13.7906
            23  C2a C    22.1909  -12.4605
            24  C6a C    26.5300  -18.8300
            25  O6a O    27.7424  -19.5300
            26  C1a C    25.3176  -19.5300
            27  O6a O    26.5300  -17.4300
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1 #Up
            15    8  14 1 #Up
            16    7  16 1 #Up
            17    6  15 1 #Down
            18   14  17 1
            19   15  18 1
            20    4  19 1 #Up
            21    5  20 1
            22   20  21 1
            23   21  22 1
            24    4  22 1
            25   22  23 2
            26   24  25 1
            27   24  26 1
            28   24  27 2
///
ENTRY       D11277                      Drug
NAME        Tozuleristide (USAN/INN)
FORMULA     C203H296N58O52S12
EXACT_MASS  4761.8949
MOL_WEIGHT  4765.6597
EFFICACY    Diagnostic agent
COMMENT     Diagnostic imaging agent for detecting cancer
DBLINKS     CAS: 1673565-40-6
            PubChem: 384585255
///
ENTRY       D11278                      Drug
NAME        Baloxavir (USAN)
FORMULA     C24H19F2N3O4S
EXACT_MASS  483.1064
MOL_WEIGHT  483.4872
CLASS       Antiviral
             DG03029  Anti-influenza virus agent
REMARK      Chemical structure group: DG02962
            Product (DG02962): D11021<JP/US>
EFFICACY    Antiviral
COMMENT     Antiviral for the treatment of influenza A and B
TARGET      Influenza A virus polymerase acidic protein [KO:K19390]
DBLINKS     CAS: 1985605-59-1
            PubChem: 384585256
            PDB-CCD: E4Z
ATOM        34
            1   N1y N    17.0964  -16.8162
            2   N4y N    18.2876  -16.1155
            3   C8y C    18.2876  -14.7142
            4   C5x C    17.0964  -14.0135
            5   N1y N    15.9053  -14.7142
            6   C1y C    15.9053  -16.1155
            7   C8x C    19.5488  -16.8162
            8   C8x C    20.7400  -16.1155
            9   C8y C    20.7400  -14.7142
            10  C8y C    19.5488  -14.0135
            11  C1x C    14.7142  -14.0135
            12  C1x C    13.4529  -14.7142
            13  O2x O    13.4529  -16.1155
            14  C1x C    14.7142  -16.8162
            15  O5x O    17.0964  -12.6121
            16  O5x O    21.9311  -14.0135
            17  O1a O    19.5488  -12.6121
            18  C1x C    16.3958  -21.3706
            19  C8y C    15.5550  -20.2495
            20  C8y C    15.8352  -18.8481
            21  C1y C    17.0964  -18.2876
            22  S2x S    17.7971  -21.3706
            23  C8y C    18.3577  -18.9182
            24  C8y C    18.7080  -20.3195
            25  C8x C    14.8543  -17.8672
            26  C8x C    13.5230  -18.2876
            27  C8y C    13.1727  -19.6189
            28  C8y C    14.1536  -20.5998
            29  C8x C    20.0393  -20.7400
            30  C8x C    21.0903  -19.7590
            31  C8x C    20.7400  -18.4277
            32  C8x C    19.4087  -18.0073
            33  X   F    13.8033  -21.9311
            34  X   F    11.8414  -19.9692
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    3  10 2
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    6  14 1
            17    4  15 2
            18    9  16 2
            19   10  17 1
            20   20  21 1
            21   18  22 1
            22   21  23 1
            23   19  20 1
            24   22  24 1
            25   18  19 1
            26   23  24 1
            27   20  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   19  28 2
            32   24  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   23  32 2
            37   28  33 1
            38   27  34 1
            39   21   1 1 #Down
///
ENTRY       D11279                      Drug
NAME        Avapritinib (USAN/INN);
            Ayvakit (TN);
            Ayvakyt (TN)
FORMULA     C26H27FN10
EXACT_MASS  498.2404
MOL_WEIGHT  498.558
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      ATC code: L01EX18
            Product: D11279<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Gastrotintestinal stromal tumor (PDGFRA mutaion positive) [DS:H01591]
TARGET      KIT* (CD117) [HSA_VAR:3815v1] [HSA:3815] [KO:K05091]
            PDGFRA* [HSA_VAR:5156v2] [HSA:5156] [KO:K04363]
INTERACTION  
DBLINKS     CAS: 1703793-34-3
            PubChem: 384585257
ATOM        37
            1   C8x C    21.6300  -13.4400
            2   C8y C    21.6300  -12.0400
            3   C8x C    22.8200  -11.3400
            4   C8x C    24.0800  -12.0400
            5   C8y C    24.0800  -13.4400
            6   C8x C    22.8200  -14.1400
            7   X   F    25.2700  -14.1400
            8   C1d C    20.4400  -11.3400
            9   C8y C    19.2500  -12.0400
            10  C8x C    19.2500  -13.4400
            11  N5x N    17.9900  -14.1400
            12  C8y C    16.8000  -13.4400
            13  N5x N    16.8000  -12.0400
            14  C8x C    17.9900  -11.3400
            15  N1y N    15.6100  -14.1400
            16  C1x C    15.6100  -15.5400
            17  C1x C    14.3500  -16.2400
            18  N1y N    13.1600  -15.5400
            19  C1x C    13.1600  -14.1400
            20  C1x C    14.3500  -13.4400
            21  C8y C    11.9700  -16.2400
            22  N5x N    11.9700  -17.6400
            23  C8x C    10.7100  -18.3400
            24  N5x N     9.5200  -17.6400
            25  N4y N     9.5200  -16.2400
            26  C8y C    10.7100  -15.5400
            27  C8x C     8.4700  -15.3300
            28  C8y C     9.0300  -14.0000
            29  C8x C    10.4300  -14.1400
            30  C8y C     8.3300  -12.8100
            31  C8x C     6.9300  -12.6700
            32  N5x N     6.6500  -11.2700
            33  N4y N     7.8400  -10.5700
            34  C8x C     8.8900  -11.4800
            35  C1a C     7.9800   -9.1700
            36  C1a C    19.4600  -10.3600
            37  N1a N    21.4200  -10.3600
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   18  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1
            31   27  28 2
            32   28  29 1
            33   26  29 2
            34   28  30 1
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 1
            39   30  34 2
            40   33  35 1
            41    8  36 1 #Down
            42    8  37 1 #Up
///
ENTRY       D11280                      Drug
NAME        Bivalirudin trifluoroacetate (USAN);
            Angiomax (TN)
FORMULA     C98H138N24O33. (C2HF3O2)2
EXACT_MASS  2406.9715
MOL_WEIGHT  2408.332
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01511  Thrombin inhibitor
REMARK      Chemical structure group: DG02963
            Product (DG02963): D11280<US>
EFFICACY    Anticoagulant, Thrombin inhibitor
TARGET      F2 [HSA:2147] [KO:K01313]
INTERACTION  
DBLINKS     CAS: 1191386-50-1
            PubChem: 384585258
///
ENTRY       D11281                      Drug
NAME        Reltecimod (USAN/INN)
FORMULA     C46H72N10O15S
EXACT_MASS  1036.4899
MOL_WEIGHT  1037.1869
REMARK      Chemical structure group: DG02994
EFFICACY    Anti-infective, Immunomodulator
TARGET      CD28 [HSA:940] [KO:K06470]
DBLINKS     CAS: 1447799-33-8
            PubChem: 384585259
ATOM        72
            1   N1a N     5.9500  -11.3400
            2   C1c C     7.1400  -12.0400
            3   C1a C     8.3300  -11.3400
            4   C5a C     7.1400  -13.4400
            5   N1b N     8.3300  -14.1400
            6   O5a O     5.9500  -14.1400
            7   C1c C     8.3300  -15.5400
            8   C1b C     7.1400  -16.2400
            9   C5a C     9.5200  -16.2400
            10  O1a O     5.9500  -15.5400
            11  O5a O    10.7100  -15.5400
            12  N1y N     9.5200  -17.6400
            13  C1x C     8.4000  -18.4800
            14  C1x C     8.8200  -19.8100
            15  C1x C    10.2900  -19.8100
            16  C1y C    10.7100  -18.4800
            17  C5a C    11.9000  -17.7800
            18  N1b N    13.0900  -18.4800
            19  O5a O    11.9000  -16.3800
            20  C1c C    14.3081  -17.7899
            21  C5a C    15.4895  -18.4850
            22  N1b N    16.6949  -17.8020
            23  O5a O    15.4781  -19.8800
            24  C1b C    14.2498  -16.3806
            25  C1b C    15.5609  -15.6774
            26  S2a S    15.5609  -14.2774
            27  C1a C    16.7564  -13.5870
            28  C1c C    17.8661  -18.4909
            29  C5a C    19.0765  -17.8049
            30  N1b N    20.2966  -18.5229
            31  O5a O    19.0875  -16.3802
            32  C1b C    17.8548  -19.8800
            33  C1c C    19.0579  -20.5877
            34  C1a C    20.2656  -19.9034
            35  C1a C    19.0466  -21.9800
            36  C1c C    21.5057  -17.8384
            37  C5a C    22.7054  -18.5448
            38  C1c C    21.5173  -16.4503
            39  C1a C    22.7148  -15.7719
            40  C1a C    20.2905  -15.7280
            41  N1b N    23.9022  -17.8672
            42  O5a O    22.6936  -19.9499
            43  C1c C    25.0772  -18.5589
            44  C5a C    26.2862  -17.8743
            45  C1a C    25.0655  -19.9500
            46  N1b N    27.5065  -18.5931
            47  O5a O    26.2977  -16.4502
            48  C1c C    28.7160  -17.9089
            49  C1b C    29.9150  -18.6155
            50  C8y C    29.9150  -20.0155
            51  C8x C    28.6820  -20.7276
            52  C8x C    28.6821  -22.1276
            53  C8y C    29.8946  -22.8274
            54  C8x C    31.1277  -22.1154
            55  C8x C    31.1275  -20.7154
            56  O1a O    29.8947  -24.2200
            57  C5a C    28.7281  -16.5203
            58  N1b N    29.9253  -15.8427
            59  O5a O    27.5010  -15.7973
            60  C1c C    31.1468  -16.5626
            61  C5a C    32.3560  -15.8790
            62  C1b C    31.1339  -17.9899
            63  C6a C    32.3464  -18.6899
            64  O6a O    33.5540  -17.9927
            65  O6a O    32.3464  -20.0900
            66  N1b N    33.5548  -16.5858
            67  O5a O    32.3685  -14.4903
            68  C1c C    34.7529  -15.9085
            69  C6a C    35.9265  -16.6002
            70  O6a O    37.1369  -15.9158
            71  O6a O    35.9138  -17.9900
            72  C1a C    34.6961  -14.4908
BOND        73
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     4   5 1
            5     4   6 2
            6     7   5 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   12  16 1
            17   17  18 1
            18   16  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1 #Up
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  28 1
            29   28  29 1
            30   29  30 1
            31   29  31 2
            32   28  32 1 #Down
            33   32  33 1
            34   33  34 1
            35   33  35 1
            36   30  36 1
            37   36  37 1
            38   36  38 1 #Up
            39   38  39 1
            40   38  40 1
            41   37  41 1
            42   37  42 2
            43   41  43 1
            44   43  44 1
            45   43  45 1 #Down
            46   44  46 1
            47   44  47 2
            48   46  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 2
            52   51  52 1
            53   52  53 2
            54   53  54 1
            55   54  55 2
            56   50  55 1
            57   53  56 1
            58   48  57 1 #Down
            59   57  58 1
            60   57  59 2
            61   58  60 1
            62   60  61 1
            63   60  62 1 #Down
            64   62  63 1
            65   63  64 1
            66   63  65 2
            67   61  66 1
            68   61  67 2
            69   66  68 1
            70   68  69 1
            71   69  70 1
            72   69  71 2
            73   68  72 1 #Down
///
ENTRY       D11282            Mixture   Drug
NAME        Dolutegravir sodium and rilpivirine hydrochloride;
            Juluca (TN)
COMPONENT   Dolutegravir sodium [DR:D10113], Rilpivirine hydrochloride [DR:D09958]
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
            Transporter inhibitor
             DG02863  SLC22A2 inhibitor
             DG02864  SLC47A1 inhibitor
REMARK      Therapeutic category: 6250
            ATC code: J05AR21
            Product: D11282<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Dolutegravir is metabolized by UGT1A1 with some contribution from CYP3A; it is also an inhibitor of OCT2 and MATE1.
            Rilpivirine is primarily metabolized by CYP3A.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], UGT1A1 [HSA:54658]
INTERACTION Transporter inhibition: SLC22A2 [HSA:6582], SLC47A1 [hsa:55244]
DBLINKS     PubChem: 384585260
///
ENTRY       D11283                      Drug
NAME        Cenerimod (USAN/INN)
FORMULA     C25H31N3O5
EXACT_MASS  453.2264
MOL_WEIGHT  453.5307
EFFICACY    Immunomodulator
COMMENT     Treatment of Systemic lupus erythematosus (SLE)
TARGET      S1PR1 [HSA:1901] [KO:K04288]
DBLINKS     CAS: 1262414-04-9
            PubChem: 384585261
            PDB-CCD: JER
ATOM        33
            1   C8y C    10.6400  -15.2600
            2   N5x N    10.6400  -16.6600
            3   C8y C    11.8300  -17.3600
            4   C8x C    13.0900  -16.6600
            5   C8y C    13.0900  -15.2600
            6   C8x C    11.8300  -14.5600
            7   C8y C    14.2800  -14.5600
            8   C1y C     9.4500  -14.5600
            9   C1x C     9.3100  -13.1600
            10  C1x C     7.9100  -12.8800
            11  C1x C     7.2100  -14.0700
            12  C1x C     8.1200  -15.1200
            13  N5x N    15.4000  -15.3300
            14  C8y C    16.5200  -14.5600
            15  N5x N    16.1000  -13.2300
            16  O2x O    14.7000  -13.2300
            17  C8y C    17.7100  -15.2600
            18  C8x C    17.7100  -16.6600
            19  C8y C    18.9000  -17.3600
            20  C8y C    20.1600  -16.6600
            21  C8y C    20.1600  -15.2600
            22  C8x C    18.9000  -14.5600
            23  O2a O    11.8128  -18.7599
            24  C1a C    10.6049  -19.4376
            25  C1b C    18.8828  -18.7599
            26  C1a C    17.6749  -19.4376
            27  C1a C    21.3666  -14.5500
            28  O2a O    21.3666  -17.3700
            29  C1b C    22.5763  -16.6847
            30  C1c C    23.7966  -17.4030
            31  C1b C    25.0058  -16.7187
            32  O1a O    26.2052  -17.4251
            33  O1a O    23.7843  -18.8299
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    7  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18    7  16 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   17  14 1
            26    3  23 1
            27   23  24 1
            28   19  25 1
            29   25  26 1
            30   21  27 1
            31   20  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   30  33 1 #Down
///
ENTRY       D11284                      Drug
NAME        Gancotamab (USAN)
SEQUENCE    QVQLVESGGG LVQPGGSLRL SCAASGFTFR SYAMSWVRQA PGKGLEWVSA ISGRGDNTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKMT SNAFAFDYWG QGTLVTVSSG
            GGGSGGGGSG PPSVSGAPGQ RVTISCTGSS SNIGAGYGVH WYQQLPGTAP KLLIYGNTNR
            PSGVPDRFSG FKSGTSASLA ITGLQAEDEA DYYCQSYDSS LSGWVFGGGT KLTVLGGSGG
            C
            (Disulfide bridge: 22-96, 156-224)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1509928-00-0
            PubChem: 384585262
///
ENTRY       D11285                      Drug
NAME        Ravoxertinib (USAN/INN)
FORMULA     C21H18ClFN6O2
EXACT_MASS  440.1164
MOL_WEIGHT  440.858
EFFICACY    Antineoplastic
TARGET      ERK [HSA:5594 5595] [KO:K04371]
DBLINKS     CAS: 1453848-26-4
            PubChem: 384585263
            PDB-CCD: 6QB
ATOM        31
            1   C8y C    15.8900  -19.5300
            2   N5x N    15.8900  -20.9300
            3   C8x C    17.1024  -21.6300
            4   C8x C    18.3149  -20.9300
            5   C8y C    18.3149  -19.5300
            6   N5x N    17.1024  -18.8300
            7   N1b N    14.6776  -18.8300
            8   C8y C    13.4850  -19.5143
            9   N4y N    12.3920  -18.6873
            10  N5x N    11.2678  -19.4712
            11  C8x C    11.6658  -20.7827
            12  C8x C    13.0362  -20.8093
            13  C1a C    12.4192  -17.2987
            14  C8y C    19.5460  -18.8190
            15  C8x C    20.7512  -19.5147
            16  C8y C    21.9635  -18.8146
            17  N4y N    21.9635  -17.4146
            18  C8x C    20.7583  -16.7189
            19  C8x C    19.5459  -17.4190
            20  C1c C    23.1814  -16.7112
            21  C8y C    24.3934  -17.4107
            22  C8x C    24.3940  -18.8296
            23  C8y C    25.6067  -19.5290
            24  C8y C    26.8189  -18.8285
            25  C8x C    26.8182  -17.4096
            26  C8x C    25.6055  -16.7102
            27  C1b C    23.1811  -15.3300
            28  O1a O    21.9602  -14.6255
            29  X   Cl   28.0256  -19.5245
            30  X   F    25.6074  -20.9299
            31  O5x O    23.1951  -19.5254
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    8  12 2
            14    9  13 1
            15    5  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   20  27 1 #Down
            31   27  28 1
            32   24  29 1
            33   23  30 1
            34   16  31 2
///
ENTRY       D11286                      Drug
NAME        Brivoligide sodium (USAN)
FORMULA     C444H517N177Na44O272P44
EXACT_MASS  15052.6018
MOL_WEIGHT  15059.2739
EFFICACY    Pain relief
COMMENT     DNA-decoy
            prevention of post-surgical pain
TARGET      EGR1 [HSA:1958] [KO:K09203]
DBLINKS     CAS: 1803075-43-5
            PubChem: 384585264
///
ENTRY       D11287                      Drug
NAME        Pimodivir (USAN/INN)
FORMULA     C20H19F2N5O2
EXACT_MASS  399.1507
MOL_WEIGHT  399.394
REMARK      Chemical structure group: DG02998
EFFICACY    Antiviral
COMMENT     Treatment of influenza A
TARGET      Influenza polymerase basic protein 2 [KO:K19388]
DBLINKS     CAS: 1629869-44-8
            PubChem: 384585265
            PDB-CCD: 21G
ATOM        29
            1   C8x C    13.0136  -14.2217
            2   C8y C    13.0136  -15.6357
            3   C8x C    14.2154  -16.3427
            4   C8y C    15.4880  -15.6357
            5   C8y C    15.4880  -14.2217
            6   N5x N    14.2154  -13.5147
            7   X   F    11.8117  -16.3427
            8   C8y C    16.8313  -16.0599
            9   C8x C    17.6090  -14.9287
            10  N4x N    16.8313  -13.7975
            11  C8y C    18.0332  -16.7669
            12  N5x N    18.0332  -18.1809
            13  C8x C    19.2351  -18.8879
            14  C8y C    20.5077  -18.1809
            15  C8y C    20.5077  -16.7669
            16  N5x N    19.2351  -16.0599
            17  X   F    21.7263  -18.8980
            18  N1b N    21.7263  -16.0498
            19  C1y C    22.9481  -16.7420
            20  C1y C    22.9593  -18.1807
            21  C1x C    24.1893  -18.8782
            22  C1x C    25.4084  -18.1617
            23  C1y C    25.3971  -16.7231
            24  C1y C    24.1672  -16.0256
            25  C6a C    24.1569  -14.6462
            26  O6a O    22.9477  -13.9598
            27  O6a O    25.3963  -13.9181
            28  C1x C    24.0313  -16.9476
            29  C1x C    24.3251  -17.9562
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   11   8 1
            19   14  17 1
            20   15  18 1
            21   19  18 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   24  25 1 #Up
            29   25  26 2
            30   25  27 1
            31   23  28 1
            32   20  29 1
            33   29  28 1
///
ENTRY       D11288                      Drug
NAME        Rivoceranib (USAN/INN);
            Apatinib
FORMULA     C24H23N5O
EXACT_MASS  397.1903
MOL_WEIGHT  397.4723
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG02966
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 811803-05-1
            PubChem: 384585266
ATOM        30
            1   C8y C    15.4700  -18.3400
            2   C8x C    14.2100  -19.0400
            3   C8x C    13.0200  -18.2700
            4   C8y C    13.0200  -16.9400
            5   C8x C    14.2100  -16.2400
            6   C8x C    15.4700  -16.9400
            7   N1b N    11.8300  -16.1700
            8   C5a C    10.5700  -16.8700
            9   O5a O    10.5700  -18.2700
            10  C8y C     9.3800  -16.1700
            11  C8y C     8.1900  -16.8700
            12  N5x N     7.0000  -16.1700
            13  C8x C     7.0000  -14.7700
            14  C8x C     8.1900  -14.0700
            15  C8x C     9.3800  -14.7700
            16  N1b N     8.1900  -18.2700
            17  C1b C     6.9776  -18.9700
            18  C8y C     5.7821  -18.2796
            19  C8x C     5.7820  -16.8703
            20  C8x C     4.5696  -16.1703
            21  N5x N     3.3572  -16.8703
            22  C8x C     3.3572  -18.2797
            23  C8x C     4.5696  -18.9796
            24  C1z C    16.6757  -19.0514
            25  C1x C    16.6901  -20.4397
            26  C1x C    18.0149  -20.8550
            27  C1x C    18.8193  -19.7234
            28  C1x C    17.9916  -18.6087
            29  C3b C    16.6766  -17.6500
            30  N3a N    16.6766  -16.2500
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    1  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   24  29 1
            33   29  30 3
///
ENTRY       D11289                      Drug
NAME        Rivoceranib mesylate (USAN);
            Alitan (TN)
FORMULA     C24H23N5O. CH4SO3
EXACT_MASS  493.1784
MOL_WEIGHT  493.578
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG02966
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      VEGFR2 (KDR) [HSA:3791] [KO:K05098]
INTERACTION  
DBLINKS     CAS: 1218779-75-9
            PubChem: 384585267
ATOM        35
            1   C8y C    22.9697  -17.0353
            2   C8x C    21.7130  -17.8033
            3   C8x C    20.5261  -16.9655
            4   C8y C    20.5261  -15.6390
            5   C8x C    21.7130  -14.9408
            6   C8x C    22.9697  -15.6390
            7   N1b N    19.3393  -14.8710
            8   C5a C    18.0825  -15.5691
            9   O5a O    18.0825  -16.9655
            10  C8y C    16.8957  -14.8710
            11  C8y C    15.7088  -15.5691
            12  N5x N    14.5219  -14.8710
            13  C8x C    14.5219  -13.4746
            14  C8x C    15.7088  -12.7765
            15  C8x C    16.8957  -13.4746
            16  N1b N    15.7088  -16.9655
            17  C1b C    14.5219  -17.6636
            18  C8y C    13.3350  -17.0353
            19  C8x C    13.3350  -15.5691
            20  C8x C    12.0783  -14.8710
            21  N5x N    10.8914  -15.5691
            22  C8x C    10.8914  -17.0353
            23  C8x C    12.0783  -17.7335
            24  C1z C    24.2264  -17.8033
            25  C1x C    24.2264  -19.1996
            26  C1x C    25.5529  -19.5487
            27  C1x C    26.3209  -18.4316
            28  C1x C    25.4831  -17.3146
            29  C3b C    24.2264  -16.4069
            30  N3a N    24.2264  -15.0106
            31  S4a S    29.8200  -17.1500
            32  O1d O    29.8200  -15.7500
            33  O1d O    29.8200  -18.5500
            34  C1a C    28.4200  -17.1500
            35  O1d O    31.2200  -17.1500
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26    1  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 1
            32   24  29 1
            33   29  30 3
            34   31  32 2
            35   31  33 2
            36   31  34 1
            37   31  35 1
///
ENTRY       D11290            Mixture   Drug
NAME        Articaine hydrochloride and epinephrine;
            Orabloc (TN);
            Septocaine (TN);
            Ultacan (TN)
COMPONENT   Articaine hydrochloride [DR:D02991], (Epinephrine bitartrate [DR:D02149] | Epinephrine [DR:D00095] | Epinephrine hydrochloride [DR:D00996])
REMARK      ATC code: N01BB58
            Product: D11290<US>
EFFICACY    Anesthetic (local, topical, dental)
DBLINKS     PubChem: 384585268
///
ENTRY       D11291                      Drug
NAME        Asalhydromorphone (USAN)
FORMULA     C35H31NO9
EXACT_MASS  609.1999
MOL_WEIGHT  609.6219
REMARK      Chemical structure group: DG02967
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Treatment of moderate to severe pain
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 1431529-94-0
            PubChem: 384585269
ATOM        45
            1   O2x O    18.6317  -17.8563
            2   C8y C    17.2626  -14.5021
            3   C8y C    17.9471  -15.7342
            4   C1z C    19.3162  -15.7342
            5   C1y C    20.0007  -14.5021
            6   C1y C    19.3162  -13.3384
            7   C1x C    17.9471  -13.3384
            8   C8x C    15.8935  -14.5021
            9   C8x C    15.2090  -15.7342
            10  C8y C    15.8935  -16.8979
            11  C8y C    17.2626  -16.8979
            12  C1y C    20.0007  -16.8979
            13  C2y C    21.3698  -16.8979
            14  C2x C    22.0543  -15.7342
            15  C1x C    21.3698  -14.5021
            16  C1x C    18.6317  -14.5486
            17  N1y N    20.0007  -12.1528
            18  C1a C    20.0007  -10.7837
            19  C1x C    18.6317  -12.1528
            20  O7a O    22.0496  -18.0864
            21  C7a C    23.4231  -18.0921
            22  O6a O    24.1260  -16.8866
            23  C8y C    24.0898  -19.2576
            24  C8x C    23.4191  -20.4085
            25  C8x C    24.0989  -21.5969
            26  C8x C    25.4679  -21.6024
            27  C8x C    26.1386  -20.4515
            28  C8y C    25.4588  -19.1947
            29  O7a O    26.1240  -18.0188
            30  C7a C    27.4931  -18.0188
            31  O6a O    28.1584  -19.1720
            32  C1a C    28.1810  -16.8280
            33  O7a O    15.2138  -18.0864
            34  C7a C    13.8402  -18.0921
            35  C8y C    13.1373  -16.8866
            36  O6a O    13.1736  -19.2576
            37  C8x C    13.8163  -15.6989
            38  C8x C    13.1266  -14.5163
            39  C8x C    11.7575  -14.5221
            40  C8x C    11.0786  -15.7099
            41  C8y C    11.7684  -16.8926
            42  O7a O    11.0912  -18.0774
            43  C7a C     9.7329  -18.0832
            44  O6a O     9.0338  -16.8845
            45  C1a C     9.0626  -19.2555
BOND        51
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    5  15 1
            17    1  11 1
            18   12   1 1 #Down
            19    4  16 1 #Up
            20    6  17 1 #Up
            21   17  18 1
            22   17  19 1
            23   19  16 1
            24   13  20 1
            25   20  21 1
            26   21  22 2
            27   21  23 1
            28   23  24 2
            29   24  25 1
            30   25  26 2
            31   26  27 1
            32   27  28 2
            33   23  28 1
            34   28  29 1
            35   29  30 1
            36   30  31 2
            37   30  32 1
            38   10  33 1
            39   33  34 1
            40   34  35 1
            41   34  36 2
            42   35  37 2
            43   37  38 1
            44   38  39 2
            45   39  40 1
            46   40  41 2
            47   35  41 1
            48   41  42 1
            49   42  43 1
            50   43  44 2
            51   43  45 1
///
ENTRY       D11292                      Drug
NAME        Asalhydromorphone hydrochloride (USAN)
FORMULA     C35H31NO9. HCl
EXACT_MASS  645.1766
MOL_WEIGHT  646.0829
REMARK      Chemical structure group: DG02967
EFFICACY    Analgesic, Opioid receptor agonist
COMMENT     Treatment of moderate to severe pain
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 1431530-07-2
            PubChem: 384585270
ATOM        46
            1   O2x O    18.6497  -17.8114
            2   C8y C    17.3226  -14.4586
            3   C8y C    17.9512  -15.7159
            4   C1z C    19.3482  -15.7159
            5   C1y C    20.0467  -14.4586
            6   C1y C    19.3482  -13.3411
            7   C1x C    17.9512  -13.3411
            8   C8x C    15.9256  -14.4586
            9   C8x C    15.2271  -15.7159
            10  C8y C    15.9256  -16.8335
            11  C8y C    17.3226  -16.8335
            12  C1y C    20.0467  -16.8335
            13  C2y C    21.3738  -16.8335
            14  C2x C    22.0723  -15.7159
            15  C1x C    21.3738  -14.4586
            16  C1x C    18.6497  -14.5285
            17  N1y N    20.0467  -12.1536
            18  C1a C    20.0467  -10.7567
            19  C1x C    18.6497  -12.1536
            20  O7a O    22.0723  -18.0209
            21  C7a C    23.4693  -18.0209
            22  O6a O    24.1677  -16.8335
            23  C8y C    24.0979  -19.2083
            24  C8x C    23.4693  -20.3958
            25  C8x C    24.0979  -21.5832
            26  C8x C    25.4949  -21.5832
            27  C8x C    26.1235  -20.3958
            28  C8y C    25.4949  -19.1385
            29  O7a O    26.1235  -17.9511
            30  C7a C    27.5205  -17.9511
            31  O6a O    28.1491  -19.1385
            32  C1a C    28.2190  -16.7636
            33  O7a O    15.2271  -18.0209
            34  C7a C    13.9000  -18.0209
            35  C8y C    13.2015  -16.8335
            36  O6a O    13.2015  -19.2083
            37  C8x C    13.8302  -15.6461
            38  C8x C    13.2015  -14.4586
            39  C8x C    11.8046  -14.4586
            40  C8x C    11.1061  -15.6461
            41  C8y C    11.8046  -16.8335
            42  O7a O    11.1061  -18.0209
            43  C7a C     9.7789  -18.0209
            44  O6a O     9.0805  -16.8335
            45  C1a C     9.0805  -19.2083
            46  X   Cl   27.9300  -12.3200
BOND        51
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     2   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    3  11 2
            12    4  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    5  15 1
            17    1  11 1
            18   12   1 1 #Down
            19    4  16 1 #Up
            20    6  17 1 #Up
            21   17  18 1
            22   17  19 1
            23   19  16 1
            24   13  20 1
            25   20  21 1
            26   21  22 2
            27   21  23 1
            28   23  24 2
            29   24  25 1
            30   25  26 2
            31   26  27 1
            32   27  28 2
            33   23  28 1
            34   28  29 1
            35   29  30 1
            36   30  31 2
            37   30  32 1
            38   10  33 1
            39   33  34 1
            40   34  35 1
            41   34  36 2
            42   35  37 2
            43   37  38 1
            44   38  39 2
            45   39  40 1
            46   40  41 2
            47   35  41 1
            48   41  42 1
            49   42  43 1
            50   43  44 2
            51   43  45 1
///
ENTRY       D11293                      Drug
NAME        Gosuranemab (USAN);
            Gosuranemab (genetical recombination) (JAN)
FORMULA     C6434H9930N1706O2014S48
EXACT_MASS  144853.3643
MOL_WEIGHT  144943.0298
SEQUENCE    (Heavy chain)
            EVHLVESGGA LVKPGGSLRL SCAASGFSFS KYGMSWVRQA PGKGLEWVAT ISSSGSRTYY
            PDSVKGRFTI SRDNAKNTLY LQMNSLRAED TAMYYCSISW DGAMDYWGQG TTVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCKSSQSIV HSNGNTYLEW YLQKPGQSPQ LLVYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGT YYCFQGSLVP WAFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H131-L219, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L'219, H'144-H'200, H'258-H'318, H'364-H'422, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Anti-tau protein antibody
COMMENT     Monoclonal antibody
            Treatment of progressive supranuclear palsy (PSP) and other tauopathies
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 1788032-39-2
            PubChem: 384585271
///
ENTRY       D11294                      Drug
NAME        Vadastuximab (USAN/INN)
SEQUENCE    (Heavy chain)
            XVQLVQSGAE VKKPGASVKV SCKASGYTFT NYDINWVRQA PGQGLEWIGW IYPGDGSTKY
            NEKFKAKATL TADTSTSTAY MELRSLRSDD TAVYYCASGY EDAMDYWGQG TTVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPCV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSRDELTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT INCKASQDIN SYLSWFQQKP GKAPKTLIYR ANRLVDGVPS
            RFSGSGSGQD YTLTISSLQP EDFATYYCLQ YDEFPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L214, H226-H'226, H229-H'229, H2611-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'214, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD33 antibody
COMMENT     Monoclonal antibody
            Treatment of leukemia
TARGET      CD33 (SIGLEC3) [HSA:945] [KO:K06473]
DBLINKS     CAS: 1436390-63-4
            PubChem: 384585272
///
ENTRY       D11295                      Drug
NAME        Vadastuximab talirine (USAN)
EFFICACY    Antineoplastic, Anti-CD33 antibody
COMMENT     Antibody-drug conjugate
            Treatment of leukemia
TARGET      CD33 (SIGLEC3) [HSA:945] [KO:K06473]
DBLINKS     CAS: 1436390-64-5
            PubChem: 384585273
///
ENTRY       D11296                      Drug
NAME        Fedratinib hydrochloride (USAN);
            Fedratinib dihydrochloride monohydrate;
            Inrebic (TN)
FORMULA     C27H36N6O3S. 2HCl. H2O
EXACT_MASS  614.2209
MOL_WEIGHT  615.6153
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02950  FMO3 substrate
REMARK      ATC code: L01EJ02
            Chemical structure group: DG02968
            Product (DG02968): D11296<US>
EFFICACY    Antineoplastic, Janus kinase (JAK) inhibitor
  DISEASE   Myelofibrosis [DS:H01605]
COMMENT     Treatment of intermediate-2 or high-risk primary or secondary (post-polycythemia vera or post-essential thrombocythemia) myelofibrosis (MF)
TARGET      JAK2 [HSA:3717] [KO:K04447]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], FMO3 [HSA:2328]
INTERACTION  
DBLINKS     CAS: 1374744-69-0
            PubChem: 384585274
ATOM        40
            1   C8y C    13.2056  -18.4458
            2   C8x C    13.2056  -19.8432
            3   C8x C    14.4633  -20.5419
            4   C8x C    15.6511  -19.8432
            5   C8y C    15.6511  -18.4458
            6   C8x C    14.4633  -17.7471
            7   N1b N    16.8389  -17.7471
            8   S4a S    12.0178  -17.7471
            9   N1b N    10.8300  -17.0484
            10  O3c O    11.3191  -18.9349
            11  O3c O    12.7165  -16.5593
            12  C8y C    16.8389  -16.3497
            13  N5x N    18.0966  -15.6510
            14  C8y C    18.0966  -14.2536
            15  N5x N    16.8389  -13.5549
            16  C8x C    15.6511  -14.2536
            17  C8y C    15.6511  -15.6510
            18  C1a C    14.4633  -16.3497
            19  N1b N    19.2844  -13.5549
            20  C8y C    20.4722  -14.2536
            21  C8x C    20.4722  -15.6510
            22  C8x C    21.6600  -16.3497
            23  C8y C    22.9176  -15.6510
            24  C8x C    22.9176  -14.2536
            25  C8x C    21.6600  -13.5549
            26  O2a O    24.1054  -16.3497
            27  C1b C    25.2932  -15.6510
            28  C1b C    25.2932  -14.2536
            29  C1d C     9.6422  -16.2798
            30  C1a C    10.2711  -15.2318
            31  C1a C     8.4544  -15.5811
            32  C1a C     8.9435  -17.5375
            33  N1y N    26.5509  -13.5549
            34  C1x C    27.8784  -14.1138
            35  C1x C    28.8566  -13.0658
            36  C1x C    28.0880  -11.8081
            37  C1x C    26.6906  -12.0876
            38  X   Cl   28.2100  -20.7200
            39  X   Cl   28.2100  -19.0400
            40  O0  O    28.7000  -16.5900
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11    8  11 2
            12    7  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   17  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31    9  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   28  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   33  37 1
///
ENTRY       D11297                      Drug
NAME        Contezolid (USAN/INN)
FORMULA     C18H15F3N4O4
EXACT_MASS  408.1045
MOL_WEIGHT  408.3313
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      Chemical structure group: DG02969
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Oxazolidinones
DBLINKS     CAS: 1112968-42-9
            PubChem: 384585275
            PDB-CCD: ZC0
ATOM        29
            1   C8y C    21.8400  -16.8000
            2   C8y C    21.8400  -15.4000
            3   C8y C    20.5800  -14.7000
            4   C8y C    19.3900  -15.4000
            5   C8y C    19.3900  -16.8000
            6   C8x C    20.5800  -17.5000
            7   N1y N    23.0300  -14.7000
            8   C1x C    24.2200  -15.4000
            9   C1x C    25.4800  -14.7000
            10  C5x C    25.4800  -13.3000
            11  C2x C    24.2200  -12.6000
            12  C2x C    23.0300  -13.3000
            13  X   F    20.5800  -13.3000
            14  N1y N    18.1300  -17.5000
            15  C1x C    16.8000  -17.0100
            16  C1y C    16.0300  -18.1300
            17  O7x O    16.8000  -19.2500
            18  C7x C    18.1300  -18.9000
            19  O6a O    19.1800  -19.7400
            20  C1b C    14.5600  -18.1300
            21  N1b N    13.9300  -16.8700
            22  X   F    18.2000  -14.7000
            23  X   F    23.0300  -17.5000
            24  O5x O    26.6700  -12.6000
            25  C8y C    12.5300  -16.8700
            26  N5x N    11.6900  -17.9900
            27  O2x O    10.3600  -17.5700
            28  C8x C    10.3600  -16.1000
            29  C8x C    11.6900  -15.6800
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   18  19 2
            22   16  20 1 #Up
            23   20  21 1
            24    4  22 1
            25    1  23 1
            26   10  24 2
            27   21  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   25  29 1
///
ENTRY       D11298                      Drug
NAME        Contezolid acefosamil (USAN)
FORMULA     C20H17F3N4O8P. Na
EXACT_MASS  552.0634
MOL_WEIGHT  552.3297
CLASS       Antibacterial
             DG01789  Oxazolidinone antibiotic
REMARK      Chemical structure group: DG02969
EFFICACY    Antibacterial (tuberculostatic)
COMMENT     Oxazolidinones
DBLINKS     CAS: 1807365-35-0
            PubChem: 384585276
ATOM        37
            1   C8y C    21.8842  -16.7802
            2   C8y C    21.8842  -15.3819
            3   C8y C    20.6257  -14.6827
            4   C8y C    19.4371  -15.3819
            5   C8y C    19.4371  -16.7802
            6   C8x C    20.6257  -17.4794
            7   N1y N    23.0728  -14.6827
            8   C1x C    24.2614  -15.3819
            9   C1x C    25.5200  -14.6827
            10  C5x C    25.5200  -13.2844
            11  C2x C    24.2614  -12.5852
            12  C2x C    23.0728  -13.2844
            13  X   F    20.6257  -13.2844
            14  N1y N    18.1786  -17.4794
            15  C1x C    16.8502  -16.9900
            16  C1y C    16.0811  -18.1087
            17  O7x O    16.8502  -19.2274
            18  C7x C    18.1786  -18.8778
            19  O6a O    19.2274  -19.7168
            20  C1b C    14.6128  -18.1087
            21  N1c N    13.9835  -16.8502
            22  X   F    18.2485  -14.6827
            23  X   F    23.0728  -17.4794
            24  O5x O    26.7086  -12.5852
            25  C8y C    12.5852  -16.8502
            26  N5x N    11.8161  -17.9688
            27  O2x O    10.4877  -17.5493
            28  C8x C    10.4877  -16.0811
            29  C8x C    11.8161  -15.6616
            30  P1b P    14.7526  -15.6616
            31  O1c O    15.4518  -14.4030 #-
            32  O7a O    13.5640  -14.9624
            33  O1c O    16.0112  -16.3607
            34  C7a C    13.5640  -13.5640
            35  O6a O    12.3754  -12.8649
            36  C1a C    14.7526  -12.8649
            37  Z   Na   16.5006  -13.2144 #+
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   18  19 2
            22   16  20 1 #Up
            23   20  21 1
            24    4  22 1
            25    1  23 1
            26   10  24 2
            27   21  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   25  29 1
            33   21  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 2
            37   32  34 1
            38   34  35 2
            39   34  36 1
///
ENTRY       D11299                      Drug
NAME        Apimostinel (USAN)
FORMULA     C25H37N5O6
EXACT_MASS  503.2744
MOL_WEIGHT  503.5912
EFFICACY    Antidepressant, NMDA receptor modulator
COMMENT     Treatment of major depression disorder
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
DBLINKS     CAS: 1421866-48-9
            PubChem: 384585277
ATOM        36
            1   C5a C    14.2800  -20.1600
            2   N1y N    15.4700  -20.8600
            3   C1y C    13.0900  -20.8600
            4   O5a O    14.2800  -18.7600
            5   C1x C    15.9600  -22.1900
            6   C1x C    17.3600  -22.1900
            7   C1x C    17.7800  -20.8600
            8   C1z C    16.5900  -20.0200
            9   N1y N    11.9000  -20.0900
            10  C1x C    10.8500  -20.9300
            11  C1x C    11.2700  -22.1900
            12  C1x C    12.6700  -22.1900
            13  C5a C    11.9000  -18.6900
            14  C1c C    10.6400  -18.0600
            15  O5a O    13.0900  -17.9200
            16  C1c C     9.4500  -18.7600
            17  C1b C    17.7800  -19.3200
            18  N1a N    10.6624  -16.6608
            19  C1a C     8.2319  -18.0699
            20  O1a O     9.4614  -20.1600
            21  C5a C    16.5900  -18.6200
            22  C8y C    18.9981  -20.0101
            23  O5a O    15.3776  -17.9200
            24  C8x C    18.9397  -21.4194
            25  C8x C    20.2279  -22.1094
            26  C8x C    21.4345  -21.3994
            27  C8x C    21.4229  -19.9901
            28  C8x C    20.2047  -19.3001
            29  N1b N    17.8024  -17.9200
            30  C1c C    17.8024  -16.5200
            31  C1c C    18.9979  -15.8296
            32  C1a C    20.2104  -16.5296
            33  C5a C    16.5733  -15.8102
            34  N1a N    15.3693  -16.5054
            35  O5a O    16.5734  -14.4201
            36  O1a O    18.9980  -14.4203
BOND        38
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    3  12 1
            14    9  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18    8  17 1 #Up
            19   14  18 1 #Down
            20   16  19 1
            21   16  20 1 #Down
            22    8  21 1 #Down
            23   17  22 1
            24   21  23 2
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   22  28 1
            31   21  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   30  33 1 #Down
            36   33  34 1
            37   33  35 2
            38   31  36 1 #Down
///
ENTRY       D11300                      Drug
NAME        Nevanimibe (USAN)
FORMULA     C27H39N3O
EXACT_MASS  421.3093
MOL_WEIGHT  421.6181
REMARK      Chemical structure group: DG02985
EFFICACY    Antineoplastic
COMMENT     Treatment of adrenal cancer, classic congenital adrenal hyperplasia, and endogenous Cushing's syndrome
DBLINKS     CAS: 133825-80-6
            PubChem: 384585278
            PDB-CCD: ROV
ATOM        31
            1   N1b N    17.1500  -19.4600
            2   C5a C    15.9600  -18.7600
            3   N1b N    14.7700  -19.4600
            4   O5a O    15.9600  -17.3600
            5   C1b C    13.6500  -18.7600
            6   C1z C    12.4600  -19.4600
            7   C8y C    11.2700  -18.7600
            8   C8x C    11.2700  -17.3600
            9   C8x C    10.0100  -16.6600
            10  C8y C     8.8200  -17.3600
            11  C8x C     8.8200  -18.7600
            12  C8x C    10.0100  -19.4600
            13  N1c N     7.6300  -16.6600
            14  C1a C     6.5100  -17.3600
            15  C1a C     7.6300  -15.3300
            16  C1x C    11.3400  -20.3000
            17  C1x C    11.7600  -21.5600
            18  C1x C    13.0900  -21.5600
            19  C1x C    13.5800  -20.3000
            20  C8y C    18.5500  -19.4600
            21  C8y C    19.2500  -20.6724
            22  C8x C    20.6500  -20.6724
            23  C8x C    21.3500  -19.4600
            24  C8x C    20.6500  -18.2476
            25  C8y C    19.2500  -18.2476
            26  C1c C    18.5596  -17.0521
            27  C1a C    17.1503  -17.0520
            28  C1a C    19.2452  -15.8648
            29  C1c C    18.5596  -21.8679
            30  C1a C    17.1503  -21.8680
            31  C1a C    19.2452  -23.0552
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   13  15 1
            16    6  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    6  19 1
            21    1  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 1
            31   21  29 1
            32   29  30 1
            33   29  31 1
///
ENTRY       D11301                      Drug
NAME        Tavolimab (USAN/INN)
FORMULA     C6508H10026N1730O2032S42
EXACT_MASS  146270.2653
MOL_WEIGHT  146360.3438
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCAVYGGSFS SGYWNWIRKH PGKGLEYIGY ISYNGITYHN
            PSLKSRITIN RDTSKNQYSL QLNSVTPEDT AVYYCARYKY DYDGGHAMDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDIS NYLNWYQQKP GKAPKLLIYY TSKLHSGVPS
            RFSGSGSGTD YTLTISSLQP EDFATYYCQQ GSALPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'95, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD134 antibody
COMMENT     Monoclonal antibody
TARGET      TNFRSF4 (CD134, OX40) [HSA:7293] [KO:K05142]
DBLINKS     CAS: 1635395-25-3
            PubChem: 384585279
///
ENTRY       D11302                      Drug
NAME        Cefiderocol (USAN)
FORMULA     C30H34ClN7O10S2
EXACT_MASS  751.1497
MOL_WEIGHT  752.2149
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
REMARK      ATC code: J01DI04
            Chemical structure group: DG02976
            Product (DG02976): D11013<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Siderophore cephalosporin
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 1225208-94-5
            PubChem: 384585280
            ChEBI: 140376
ATOM        50
            1   N1y N    19.4737  -14.7838
            2   C1y C    19.4737  -13.3825
            3   S2x S    20.6648  -12.6819
            4   C1x C    21.9259  -13.3825
            5   C2y C    21.9259  -14.7838
            6   C2y C    20.6648  -15.4845
            7   C5x C    18.0724  -14.7838
            8   C1y C    18.0724  -13.3825
            9   C6a C    20.6648  -16.8857
            10  O6a O    19.4737  -17.5864
            11  O6a O    21.8559  -17.5864 #-
            12  O5x O    17.0915  -15.7647
            13  C5a C    15.6902  -13.3825
            14  N1b N    16.8813  -12.6819
            15  C2c C    14.4991  -12.6819
            16  O5a O    15.6902  -14.7838
            17  C8y C    13.3080  -13.3825
            18  N2b N    14.4991  -11.2806
            19  O2a O    15.7603  -10.6500
            20  C1d C    15.7603   -9.2487
            21  N5x N    12.8876  -14.7138
            22  C8y C    11.4864  -14.7138
            23  S2x S    10.9959  -13.3825
            24  C8x C    12.1870  -12.5418
            25  C1b C    23.1170  -15.4845
            26  N2y N    24.3081  -14.7838 #+
            27  C1x C    24.7986  -13.4526
            28  C1x C    26.1999  -13.4526
            29  C1x C    26.6202  -14.7838
            30  C1x C    25.4992  -15.6246
            31  N1a N    10.6456  -15.8348
            32  C1a C    14.3590   -9.2487
            33  C1a C    15.7603   -7.8475
            34  C6a C    17.1616   -9.2487
            35  O6a O    17.8622  -10.4398
            36  O6a O    17.8622   -8.0576
            37  C1b C    24.3081  -16.1851
            38  C1b C    23.1170  -16.8857
            39  N1b N    23.1170  -18.2870
            40  C5a C    21.9259  -18.9877
            41  O5a O    20.7348  -18.2870
            42  C8y C    21.9259  -20.3890
            43  C8x C    20.7348  -21.0896
            44  C8x C    20.7348  -22.4909
            45  C8y C    21.9259  -23.1915
            46  C8y C    23.1871  -22.4909
            47  C8y C    23.1871  -21.0896
            48  X   Cl   24.3782  -20.3890
            49  O1a O    24.3782  -23.1915
            50  O1a O    21.9259  -24.5928
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    6   9 1
            11    9  10 2
            12    9  11 1
            13    7  12 2
            14   13  14 1
            15    8  14 1 #Up
            16   13  15 1
            17   13  16 2
            18   15  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 1
            22   17  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   17  24 2
            27    5  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
            34   22  31 1
            35   20  32 1
            36   20  33 1
            37   20  34 1
            38   34  35 1
            39   34  36 2
            40   26  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 2
            45   40  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   42  47 1
            52   47  48 1
            53   46  49 1
            54   45  50 1
///
ENTRY       D11303                      Drug
NAME        Eptinezumab (USAN);
            Eptinezumab (genetical recombination) (JAN);
            Eptinezumab-jjmr;
            Vyepti (TN)
FORMULA     C6352H9838N1694O1992S46
EXACT_MASS  143192.7752
MOL_WEIGHT  143281.2247
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAVSGIDLS GYYMNWVRQA PGKGLEWVGV IGINGATYYA
            SWAKGRFTIS RDNSKTTVYL QMNSLRAEDT AVYFCARGDI WGQGTLVTVS SASTKGPSVF
            PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV
            TVPSSSLGTQ TYICNVNHKP SNTKVDARVE PKSCDKTHTC PPCPAPELLG GPSVFLFPPK
            PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY ASTYRVVSVL
            TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE EMTKNQVSLT
            CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFSCS
            VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            QVLTQSPSSL SASVGDRVTI NCQASQSVYH NTYLAWYQQK PGKVPKQLIY DASTLASGVP
            SRFSGSGSGT DFTLTISSLQ PEDVATYYCL GSYDCTNGDC FVFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H95, H138-H194, H214-L219, H220-H'220, H223-H'223, H255-H315, H361-H419, H'22-H'95, H'138-H'194, H'214-L'219, H'255-H'315, H'361-H'419, L22-L89, L139-L199, L'22-L'89, L'139-L'199)
  TYPE      Peptide
REMARK      ATC code: N02CD05
            Product: D11303<US>
EFFICACY    Antimigraine, Anti-calcitonin gene-related peptide (GCRP) antibody
COMMENT     Monoclonal antibody
            Prevention of migraine
TARGET      CALCA (CGRP) [HSA:796] [KO:K12332]
DBLINKS     CAS: 1644539-04-7
            PubChem: 384585281
///
ENTRY       D11304                      Drug
NAME        Cotadutide (USAN)
FORMULA     C167H252N42O55
EXACT_MASS  3725.8213
MOL_WEIGHT  3728.0362
SEQUENCE    HSQGTFTSDK SEYLDSERAR DFVAWLEAGG
  TYPE      Peptide
EFFICACY    Antidiabetic
COMMENT     Treatment of type 2 diabetes
DBLINKS     CAS: 1686108-82-6
            PubChem: 384585282
///
ENTRY       D11305                      Drug
NAME        Lotamilast (USAN/INN)
FORMULA     C26H24N4O5
EXACT_MASS  472.1747
MOL_WEIGHT  472.4926
EFFICACY    Anti-inflammatory, Phosphodiesterase IV inhibior
COMMENT     Topical agent for treatment of atopic dermatitis
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 947620-48-6
            PubChem: 384585283
ATOM        35
            1   C8y C    11.5500  -18.9000
            2   C8x C    12.7400  -18.2000
            3   C8y C    14.0000  -18.9000
            4   C8x C    14.0000  -20.3000
            5   C8x C    12.8100  -21.0000
            6   C8x C    11.5500  -20.3000
            7   N1b N    15.1900  -18.2000
            8   C5a C    16.3800  -18.9000
            9   C8y C    17.5700  -18.2000
            10  O5a O    16.3800  -20.3000
            11  C8x C    17.5700  -16.8000
            12  C8x C    18.8300  -16.1000
            13  C8y C    20.0200  -16.8000
            14  C8x C    20.0200  -18.2000
            15  C8x C    18.8300  -18.9000
            16  C7a C    21.2100  -16.1000
            17  O7a O    22.4000  -16.8000
            18  O6a O    21.2100  -14.7000
            19  C1a C    23.5900  -16.1000
            20  C8y C    10.3347  -18.2049
            21  N5x N    10.3289  -16.8003
            22  C8y C     9.1136  -16.1053
            23  N5x N     7.9041  -16.8103
            24  C8y C     7.9099  -18.2149
            25  C8y C     9.1252  -18.9099
            26  C8x C     6.7003  -18.9199
            27  C8y C     6.7061  -20.3199
            28  C8y C     7.9214  -21.0149
            29  C8x C     9.1310  -20.3099
            30  N1b N     9.1079  -14.7000
            31  C1a C     7.8867  -14.0016
            32  O2a O     7.9270  -22.3999
            33  C1a C     9.1294  -23.0878
            34  O2a O     5.5156  -21.0137
            35  C1a C     4.3055  -20.3214
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   13  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21    1  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   24  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   25  29 1
            33   22  30 1
            34   30  31 1
            35   28  32 1
            36   32  33 1
            37   27  34 1
            38   34  35 1
///
ENTRY       D11306                      Drug
NAME        Flotetuzumab (USAN/INN)
FORMULA     C2618H4040N704O813S16
EXACT_MASS  58861.1959
MOL_WEIGHT  58897.3592
SEQUENCE    (A chain)
            DFVMTQSPDS LAVSLGERVT MSCKSSQSLL NSGNQKNYLT WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQNDYSY PYTFGQGTKL EIKGGGSGGG
            GEVQLVESGG GLVQPGGSLR LSCAASGFTF STYAMNWVRQ APGKGLEWVG RIRSKYNNYA
            TYYADSVKDR FTISRDDSKN SLYLQMNSLK TEDTAVYYCV RHGNFGNSYV SWFAYWGQGT
            LVTVSSGGCG GGKVAALKEK VAALKEKVAA LKEKVAALKE
            (B chain)
            XAVVTQEPSL TVSPGGTVTL TCRSSTGAVT TSNYANWVQQ KPGQAPRGLI GGTNKRAPWT
            PARFSGSLLG GKAALTITGA QAEDEADYYC ALWYSNLWVF GGGTKLTVLG GGGSGGGGEV
            QLVQSGAELK KPGASVKVSC KASGYTFTDY YMKWVRQAPG QGLEWIGDII PSNGATFYNQ
            KFKGRVTITV DKSTSTAYME LSSLRSEDTA VYYCARSHLL RASWFAYWGQ GTLVTVSSGG
            CGGGEVAALE KEVAALEKEV AALEKEVAAL EK
            (Disulfide bridge: A23-A94, A143-A219, A249-B241, B22-B90, B140-B214)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of hematologic malignancies
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
            CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
DBLINKS     CAS: 1664355-28-5
            PubChem: 384585284
///
ENTRY       D11307                      Drug
NAME        Telisotuzumab (USAN)
FORMULA     C6440H9978N1724O2022S50
EXACT_MASS  145417.6987
MOL_WEIGHT  145507.7209
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYIFT AYTMHWVRQA PGQGLEWMGW IKPNNGLANY
            AQKFQGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARSE ITTEFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDCHCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD 1GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPG
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSESVD SYANSFLHWY QQKPGQPPKL LIYRASTRES
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCQQSKEDPL TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L218, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'145-H'201, H'221-L'218, H'260-H'320, H'366-H'424, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-MET antibody
COMMENT     Monoclonal antibody
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 1781223-80-0
            PubChem: 384585285
///
ENTRY       D11308                      Drug
NAME        Abivertinib (USAN)
FORMULA     C26H26FN7O2
EXACT_MASS  487.2132
MOL_WEIGHT  487.5287
REMARK      Chemical structure group: DG02997
EFFICACY    Antineoplastic
DBLINKS     CAS: 1557267-42-1
            PubChem: 384585286
ATOM        36
            1   C1x C    22.0500  -14.9800
            2   N1y N    22.0500  -13.5800
            3   C1x C    23.2400  -12.8800
            4   C1x C    24.5000  -13.5800
            5   N1y N    24.5000  -14.9800
            6   C1x C    23.2400  -15.6800
            7   C1a C    25.6900  -15.6800
            8   C8y C    20.8600  -12.8800
            9   C8y C    19.6700  -13.5800
            10  C8x C    18.4100  -12.8800
            11  C8y C    18.4100  -11.4800
            12  C8x C    19.6000  -10.7800
            13  C8x C    20.8600  -11.4800
            14  X   F    19.6700  -14.9800
            15  N1b N    17.2200  -10.7800
            16  C8y C    16.0300  -11.4800
            17  N5x N    16.0300  -12.8800
            18  C8y C    14.7700  -13.5800
            19  C8y C    13.5800  -12.8800
            20  C8y C    13.5800  -11.4800
            21  N5x N    14.7700  -10.7800
            22  N4x N    12.2500  -11.0600
            23  C8x C    11.4100  -12.1800
            24  C8x C    12.2500  -13.3000
            25  O2a O    14.7700  -14.9800
            26  C8y C    13.5100  -15.6800
            27  C8y C    11.0600  -15.6800
            28  C8x C    11.0600  -17.0800
            29  C8x C    12.2500  -17.7800
            30  C8x C    13.5100  -17.0800
            31  C8x C    12.2500  -14.9800
            32  N1b N     9.8447  -14.9849
            33  C5a C     8.6563  -15.6777
            34  C2b C     7.4599  -14.9935
            35  O5a O     8.6620  -17.0799
            36  C2a C     6.2787  -15.6819
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   18  25 1
            29   25  26 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  26 1
            34   26  31 2
            35   27  31 1
            36   27  32 1
            37   32  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 2
///
ENTRY       D11309                      Drug
NAME        Reproxalap (USAN)
FORMULA     C12H13ClN2O
EXACT_MASS  236.0716
MOL_WEIGHT  236.6974
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammation and inborn errors of metabolism
DBLINKS     CAS: 916056-79-6
            PubChem: 384585287
ATOM        16
            1   C8x C     8.1200  -17.0100
            2   C8y C     8.1200  -18.4100
            3   C8x C     9.3324  -19.1100
            4   C8y C    10.5449  -18.4100
            5   C8y C    10.5449  -17.0100
            6   C8x C     9.3324  -16.3100
            7   C8x C    11.7573  -19.1100
            8   C8y C    12.9697  -18.4100
            9   C8y C    12.9697  -17.0100
            10  N5x N    11.7573  -16.3100
            11  C1d C    14.1673  -16.3185
            12  N1a N    14.1673  -19.1015
            13  O1a O    15.3556  -17.0045
            14  C1a C    15.3797  -15.6185
            15  C1a C    12.9548  -15.6185
            16  X   Cl    6.9076  -19.1100
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13    8  12 1
            14   11  13 1
            15   11  14 1
            16   11  15 1
            17    2  16 1
///
ENTRY       D11310                      Drug
NAME        Uproleselan sodium (USAN)
FORMULA     C60H108N3O27. Na
EXACT_MASS  1325.7068
MOL_WEIGHT  1326.4932
REMARK      Chemical structure group: DG02990
EFFICACY    Antineoplastic, Selectin inhibitor
TARGET      SELE (CD62E) [HSA:6401] [KO:K06494]
DBLINKS     CAS: 1914993-95-5
            PubChem: 384585288
ATOM        91
            1   C1x C     1.7179  -11.8477
            2   C1x C     1.7179  -13.2604
            3   C1x C     2.9412  -13.9667
            4   C1y C     4.1646  -13.2604
            5   C1x C     4.1646  -11.8477
            6   C1x C     2.9412  -11.1414
            7   C1b C     5.4068  -13.9778
            8   C1c C     5.4068  -15.3904
            9   C6a C     4.1763  -16.1010
            10  O2a O     6.6133  -16.0869
            11  O6a O     2.9566  -15.3969
            12  O6a O     4.1765  -17.4981 #-
            13  C1y C     7.8207  -15.3896
            14  C1y C     9.0182  -16.0809
            15  C1y C    10.2416  -15.3745
            16  O2x O    10.2414  -13.9618
            17  C1y C     9.0438  -13.2706
            18  C1y C     7.8205  -13.9770
            19  O1a O     6.5715  -13.2558
            20  C1b C     9.0436  -11.8478
            21  O1a O     7.8350  -11.1503
            22  O2a O    11.4841  -16.0918
            23  N1b N     9.0184  -17.4980
            24  C5a C    10.2227  -18.1933
            25  C1a C    11.4193  -17.5023
            26  O5a O    10.2230  -19.6169
            27  C1y C    12.6957  -15.3921
            28  C1y C    13.8911  -16.0822
            29  C1y C    15.1144  -15.3759
            30  C1x C    15.1143  -13.9632
            31  C1y C    13.9189  -13.2731
            32  C1x C    12.6956  -13.9795
            33  O2a O    13.8912  -17.4980
            34  C1y C    15.0960  -18.1938
            35  C1y C    15.0961  -19.6169
            36  C1y C    16.3196  -20.3231
            37  C1y C    17.5429  -19.6167
            38  C1y C    17.5427  -18.1935
            39  O2x O    16.3193  -17.4872
            40  C1b C    16.3568  -16.0932
            41  C1a C    17.5696  -15.3929
            42  C5a C    13.9187  -11.8478
            43  O5a O    12.7090  -11.1496
            44  N1b N    15.1558  -11.1334
            45  C1b C    16.3691  -11.8337
            46  C1b C    17.5634  -11.1441
            47  N1b N    18.7675  -11.8392
            48  C5a C    19.9665  -11.1468
            49  C1b C    21.1682  -11.8406
            50  O5a O    19.9665   -9.7290
            51  C1a C    18.7587  -17.4914
            52  O1a O    18.7638  -20.3214
            53  O1a O    16.3197  -21.7360
            54  O1a O    13.8512  -20.3361
            55  C1b C    22.3683  -11.1475
            56  O2a O    23.5695  -11.8410
            57  C1b C    24.7699  -11.1477
            58  C1b C    25.9708  -11.8411
            59  O2a O    27.1714  -11.1477
            60  C1b C    28.3723  -11.8411
            61  C1b C    29.5728  -11.1478
            62  O2a O    30.7737  -11.8411
            63  C1b C    31.9743  -11.1478
            64  C1b C    33.1752  -11.8411
            65  O2a O    34.3757  -11.1478
            66  C1b C    35.5767  -11.8411
            67  C1b C    36.7772  -11.1478
            68  O2a O    37.9781  -11.8411
            69  C1b C    39.1787  -11.1478
            70  C1b C    40.3796  -11.8411
            71  O2a O    41.5801  -11.1478
            72  C1b C    42.7811  -11.8411
            73  C1b C    43.9816  -11.1478
            74  O2a O    45.1825  -11.8411
            75  C1b C    46.3830  -11.1478
            76  C1b C    47.5840  -11.8411
            77  O2a O    48.7845  -11.1478
            78  C1b C    49.9854  -11.8411
            79  C1b C    51.1860  -11.1478
            80  O2a O    52.3869  -11.8411
            81  C1b C    53.5874  -11.1478
            82  C1b C    54.7884  -11.8411
            83  O2a O    55.9889  -11.1478
            84  C1b C    57.1898  -11.8411
            85  C1b C    58.3905  -11.1478
            86  O2a O    59.5913  -11.8411
            87  C1b C    60.7919  -11.1478
            88  C1b C    61.9928  -11.8411
            89  O2a O    63.1934  -11.1478
            90  C1a C    64.3942  -11.8411
            91  Z   Na    3.7800  -19.9500 #+
BOND        93
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   7 1 #Down
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12    9  12 1
            13   13  10 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1 #Up
            21   17  20 1 #Up
            22   20  21 1
            23   15  22 1 #Up
            24   14  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   27  22 1 #Down
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   28  33 1 #Up
            36   34  33 1 #Down
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   34  39 1
            42   38  39 1
            43   29  40 1 #Down
            44   40  41 1
            45   31  42 1 #Down
            46   42  43 2
            47   42  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   48  50 2
            54   38  51 1 #Up
            55   37  52 1 #Up
            56   36  53 1 #Up
            57   35  54 1 #Down
            58   49  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   79  80 1
            84   80  81 1
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
///
ENTRY       D11311                      Drug
NAME        Nevanimibe hydrochloride (USAN)
FORMULA     C27H39N3O. HCl
EXACT_MASS  457.286
MOL_WEIGHT  458.079
REMARK      Chemical structure group: DG02985
EFFICACY    Antineoplastic
COMMENT     Treatment of adrenal cancer, classic congenital adrenal hyperplasia, and endogenous Cushing's syndrome
DBLINKS     CAS: 133825-81-7
            PubChem: 384585289
ATOM        32
            1   N1b N    21.9344  -16.4683
            2   C5a C    20.7431  -15.7675
            3   N1b N    19.5517  -16.4683
            4   O5a O    20.7431  -14.3660
            5   C1b C    18.3604  -15.7675
            6   C1z C    17.1691  -16.4683
            7   C8y C    15.9778  -15.7675
            8   C8x C    15.9778  -14.3660
            9   C8x C    14.7164  -13.6652
            10  C8y C    13.5250  -14.3660
            11  C8x C    13.5250  -15.7675
            12  C8x C    14.7164  -16.4683
            13  N1c N    12.2636  -13.6652
            14  C1a C    11.1424  -14.3660
            15  C1a C    12.2636  -12.3337
            16  C1x C    16.0479  -17.3093
            17  C1x C    16.4683  -18.6407
            18  C1x C    17.7998  -18.6407
            19  C1x C    18.2903  -17.3093
            20  C8y C    23.3360  -16.4683
            21  C8y C    24.0367  -17.7297
            22  C8x C    25.5084  -17.7297
            23  C8x C    26.2092  -16.4683
            24  C8x C    25.5084  -15.2770
            25  C8y C    24.0367  -15.2770
            26  C1c C    23.3360  -14.0857
            27  C1a C    21.9344  -14.0857
            28  C1a C    24.0367  -12.8243
            29  C1c C    23.3360  -18.9210
            30  C1a C    21.9344  -18.9210
            31  C1a C    24.0367  -20.1124
            32  X   Cl   11.6900  -19.6700
BOND        33
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10  13 1
            14   13  14 1
            15   13  15 1
            16    6  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    6  19 1
            21    1  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 1
            31   21  29 1
            32   29  30 1
            33   29  31 1
///
ENTRY       D11312                      Drug
NAME        Lenabasum (USAN/INN);
            Ajulemic acid
FORMULA     C25H36O4
EXACT_MASS  400.2614
MOL_WEIGHT  400.5509
EFFICACY    Antifibrotic, Anti-inflammatory,
COMMENT     Treatment of systemic sclerosis, dermatomyositis or cystic fibrosis
TARGET      CNR2 [HSA:1269] [KO:K04278]
DBLINKS     CAS: 137945-48-3
            PubChem: 384585290
            PDB-CCD: AJA
ATOM        29
            1   C2x C    11.3400   -6.3000
            2   C1x C    11.3400   -7.7000
            3   C1y C    12.5524   -8.4000
            4   C1y C    13.7649   -7.7000
            5   C1x C    13.7649   -6.3000
            6   C2y C    12.5524   -5.6000
            7   C1z C    12.5524   -9.8000
            8   O2x O    13.7649  -10.5000
            9   C8y C    14.9773   -9.8000
            10  C8y C    14.9773   -8.4000
            11  C8x C    16.1897  -10.5000
            12  C8y C    17.4022   -9.8000
            13  C8x C    17.4022   -8.4000
            14  C8y C    16.1897   -7.7000
            15  O1a O    16.1897   -6.3001
            16  C6a C    12.5524   -4.2002
            17  O6a O    11.3232   -3.4903
            18  O6a O    13.7480   -3.5098
            19  C1a C    12.5524  -11.2000
            20  C1a C    11.3400  -10.5000
            21  C1d C    18.6353  -10.5122
            22  C1b C    19.8415   -9.8160
            23  C1b C    21.0233  -10.4985
            24  C1b C    22.2176   -9.8090
            25  C1b C    23.4053  -10.4949
            26  C1b C    24.5966   -9.8072
            27  C1a C    25.7859  -10.4940
            28  C1a C    17.6453  -11.5022
            29  C1a C    19.6252  -11.5022
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    9  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 2
            17   14  15 1
            18    6  16 1
            19   16  17 2
            20   16  18 1
            21    7  19 1
            22    7  20 1
            23   12  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   21  28 1
            31   21  29 1
///
ENTRY       D11313                      Drug
NAME        Atogepant (USAN);
            Qulipta (TN)
FORMULA     C29H23F6N5O3
EXACT_MASS  603.1705
MOL_WEIGHT  603.515
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CD07
            Product: D11313<US>
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1374248-81-3
            PubChem: 384585291
ATOM        43
            1   C1y C    13.8811  -15.3547
            2   N1y N    13.8811  -16.7569
            3   C5x C    15.0730  -17.4580
            4   C1y C    16.3350  -16.7569
            5   C1x C    16.3350  -15.3547
            6   C1y C    15.0730  -14.6536
            7   O5x O    15.0730  -18.8602
            8   C8y C    15.0730  -13.3215
            9   C8y C    16.2649  -12.6204
            10  C8y C    16.2649  -11.2182
            11  C8x C    15.0730  -10.5171
            12  C8x C    13.8811  -11.2182
            13  C8y C    13.8811  -12.6204
            14  C1b C    12.6191  -17.4580
            15  C1d C    11.3572  -16.7569
            16  N1b N    17.5269  -17.4580
            17  C5a C    18.7187  -16.7569
            18  C8y C    19.9807  -17.4580
            19  C8x C    19.9807  -18.8602
            20  N5x N    21.1726  -19.5613
            21  C8y C    22.3644  -18.8602
            22  C8y C    22.3644  -17.4580
            23  C8x C    21.1726  -16.7569
            24  C1x C    23.6965  -19.2808
            25  C1z C    24.5379  -18.1591
            26  C1x C    23.6965  -17.0373
            27  C8y C    25.0286  -19.4911
            28  C8y C    26.4308  -19.4911
            29  N1x N    26.8515  -18.0889
            30  C5x C    25.6596  -17.3177
            31  C8x C    24.3275  -20.7531
            32  C8x C    25.0987  -21.8749
            33  C8x C    26.5009  -21.8749
            34  N5x N    27.1319  -20.6830
            35  O5a O    18.7187  -15.3547
            36  O5x O    25.6596  -15.9155
            37  X   F    12.6590  -13.3195
            38  X   F    17.4527  -13.2996
            39  X   F    17.4689  -10.5292
            40  X   F    10.1560  -17.4771
            41  C1a C    12.6392  -14.6446
            42  X   F    11.7195  -15.4046
            43  X   F    10.3672  -15.7669
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     6   8 1 #Down
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   25  24 1
            27   25  26 1
            28   22  26 1
            29   27  28 2
            30   28  29 1
            31   29  30 1
            32   25  30 1 #Down
            33   25  27 1 #Up
            34   27  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   28  34 1
            39   17  35 2
            40   30  36 2
            41    4  16 1 #Down
            42   13  37 1
            43    9  38 1
            44   10  39 1
            45   15  40 1
            46    1  41 1 #Down
            47   15  42 1
            48   15  43 1
///
ENTRY       D11314                      Drug
NAME        Difamilast (JAN/USAN);
            Moizerto (TN)
FORMULA     C23H24F2N2O5
EXACT_MASS  446.1653
MOL_WEIGHT  446.4439
REMARK      Therapeutic category: 2699
            Product: D11314<JP>
EFFICACY    Anti-inflammatory, Phosphodiesterase IV inhibitor
COMMENT     Treatment of atopic dermatitis
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 937782-05-3
            PubChem: 384585292
ATOM        32
            1   C8y C    11.9700  -16.1000
            2   C8y C    11.9700  -17.5000
            3   C8x C    13.1600  -18.2000
            4   C8y C    14.4200  -17.5000
            5   C8x C    14.4200  -16.1000
            6   C8x C    13.1600  -15.4000
            7   O2a O    10.7800  -15.4000
            8   C1c C     9.5900  -16.1000
            9   X   F     8.4000  -15.4000
            10  X   F     9.5900  -17.5000
            11  O2a O    10.7800  -18.2000
            12  C1c C    10.7800  -19.6000
            13  C1a C     9.5900  -20.3000
            14  C1a C    11.9700  -20.3000
            15  C8y C    15.6100  -18.2000
            16  O2x O    16.1000  -19.5300
            17  C8x C    17.4300  -19.5300
            18  C8y C    17.8500  -18.2000
            19  N5x N    16.7300  -17.3600
            20  C1b C    19.0400  -17.5000
            21  N1b N    20.2300  -18.2000
            22  C5a C    21.4200  -17.5000
            23  C8y C    22.6100  -18.2000
            24  O5a O    21.4200  -16.1000
            25  C8x C    22.6100  -19.6000
            26  C8x C    23.8700  -20.3000
            27  C8x C    25.0600  -19.6000
            28  C8x C    25.0600  -18.2000
            29  C8y C    23.8700  -17.5000
            30  O2a O    23.8700  -16.1000
            31  C1b C    25.0600  -15.4000
            32  C1a C    26.2500  -16.1000
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    4  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   15  19 2
            21   20  21 1
            22   20  18 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   23  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
///
ENTRY       D11315                      Drug
NAME        Solriamfetol (USAN)
FORMULA     C10H14N2O2
EXACT_MASS  194.1055
MOL_WEIGHT  194.2304
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      ATC code: N06BA14
            Chemical structure group: DG02989
            Product (DG02989): D11328<US>
EFFICACY    Wake-promoting agent, Noradrenalin and dopamine reuptake inhibitor
COMMENT     Wake-promoting agent for the treatment of excessive sleepiness associated with narcolepsy or obstructive sleep apnea
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 178429-62-4
            PubChem: 384585293
ATOM        14
            1   C8x C     4.9000  -17.5700
            2   C8x C     4.9000  -18.9700
            3   C8x C     6.1124  -19.6700
            4   C8x C     7.3249  -18.9700
            5   C8y C     7.3249  -17.5700
            6   C8x C     6.1124  -16.8700
            7   C1b C     8.5560  -16.8590
            8   C1c C     9.7612  -17.5547
            9   C1b C    10.9435  -16.8719
            10  O7a O    12.1375  -17.5612
            11  C7a C    13.3254  -16.8752
            12  N1a N    14.5165  -17.5629
            13  O6a O    13.3255  -15.4702
            14  N1a N     9.7616  -18.9696
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    8  14 1 #Down
///
ENTRY       D11316                      Drug
NAME        Lumicitabine (USAN)
FORMULA     C18H25ClFN3O6
EXACT_MASS  433.1416
MOL_WEIGHT  433.859
EFFICACY    Antiviral
COMMENT     Treatment of respiratory syncytial virus (RSV) infection
TARGET      RSV RNA polymerase
DBLINKS     CAS: 1445385-02-3
            PubChem: 384585294
ATOM        29
            1   C1z C    14.7000  -20.3700
            2   C1y C    15.0500  -21.7700
            3   C1y C    16.4500  -21.7700
            4   C1y C    16.9400  -20.4400
            5   O2x O    15.8200  -19.6000
            6   C8x C    18.1300  -18.3400
            7   N4y N    18.1300  -19.7400
            8   C8y C    19.3200  -20.4400
            9   N5x N    20.5800  -19.7400
            10  C8y C    20.5800  -18.3400
            11  C8x C    19.3200  -17.6400
            12  O5x O    19.3200  -21.8400
            13  N1a N    21.7700  -17.6400
            14  C1b C    13.5100  -19.6700
            15  O7a O    13.5100  -18.2700
            16  C7a C    12.3200  -17.5700
            17  O6a O    11.1300  -18.2700
            18  C1c C    12.3200  -16.1700
            19  C1a C    11.1300  -15.4700
            20  C1a C    13.5100  -15.4700
            21  X   Cl   12.3200  -20.3700
            22  C1b C    13.5100  -21.0700
            23  X   F    17.2508  -22.9184
            24  O7a O    14.1884  -22.8735
            25  C7a C    12.7884  -22.8735
            26  O6a O    12.1011  -21.6827
            27  C1c C    12.0867  -24.0887
            28  C1a C    10.7100  -24.0884
            29  C1a C    12.7884  -25.3047
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    6  11 2
            12    8  12 2
            13   10  13 1
            14    4   7 1 #Up
            15    1  14 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   16  18 1
            20   18  19 1
            21   18  20 1
            22   21  22 1
            23    1  22 1 #Down
            24    3  23 1
            25    2  24 1 #Down
            26   24  25 1
            27   25  26 2
            28   25  27 1
            29   27  28 1
            30   27  29 1
///
ENTRY       D11317                      Drug
NAME        Rodatristat (USAN)
FORMULA     C27H27ClF3N5O3
EXACT_MASS  561.1755
MOL_WEIGHT  561.9832
REMARK      Chemical structure group: DG02986
EFFICACY    Antihypertensive, Tryptophan hydroxylase inhibitor
COMMENT     Treatment of pulmonary arterial hypertension
TARGET      TPH1 [HSA:7166] [KO:K00502]
DBLINKS     CAS: 1673568-73-4
            PubChem: 384585295
            PDB-CCD: 6Z4
ATOM        39
            1   N5x N    17.4177  -18.8841
            2   C8y C    17.4177  -17.4851
            3   C8x C    18.6068  -16.7857
            4   C8y C    19.8658  -17.4851
            5   N5x N    19.8658  -18.8841
            6   C8y C    18.6068  -19.5835
            7   N1a N    18.6068  -20.9825
            8   N1y N    21.0549  -16.7857
            9   C1x C    21.0549  -15.3867
            10  C1x C    22.3139  -14.6873
            11  C1z C    23.5030  -15.3867
            12  C1x C    23.5030  -16.7857
            13  C1x C    22.3139  -17.4851
            14  C1x C    23.6429  -13.9878
            15  C1y C    25.0419  -13.7080
            16  N1x N    25.7413  -14.8971
            17  C1x C    24.7621  -15.9463
            18  O2a O    16.2286  -16.7857
            19  C1c C    15.0395  -17.4851
            20  C8y C    13.8504  -16.7857
            21  C8x C    12.6613  -17.4851
            22  C8x C    11.4023  -16.7857
            23  C8y C    11.4023  -15.3867
            24  C8x C    12.5914  -14.6873
            25  C8y C    13.8504  -15.3867
            26  X   Cl   10.2132  -14.6873
            27  C6a C    25.6014  -12.4490
            28  O6a O    27.0004  -12.2391
            29  O6a O    24.7621  -11.3298
            30  C1d C    15.0395  -18.8841
            31  C8y C    15.0395  -14.6873
            32  C8x C    15.0395  -13.2883
            33  C8x C    16.2985  -12.5889
            34  C8x C    17.4876  -13.2883
            35  C8x C    17.4876  -14.6873
            36  C8x C    16.2985  -15.3867
            37  X   F    13.8504  -19.5835
            38  X   F    16.2286  -19.5835
            39  X   F    15.0395  -20.2830
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   15  27 1 #Up
            31   27  28 1
            32   27  29 2
            33   19  30 1 #Up
            34   25  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   30  37 1
            42   30  38 1
            43   30  39 1
///
ENTRY       D11318                      Drug
NAME        Rodatristat ethyl (USAN)
FORMULA     C29H31ClF3N5O3
EXACT_MASS  589.2068
MOL_WEIGHT  590.0364
REMARK      Chemical structure group: DG02986
EFFICACY    Antihypertensive, Tryptophan hydroxylase inhibitor
COMMENT     Treatment of pulmonary arterial hypertension
TARGET      TPH1 [HSA:7166] [KO:K00502]
DBLINKS     CAS: 1673571-51-1
            PubChem: 384585296
ATOM        41
            1   N5x N    17.4167  -18.8856
            2   C8y C    17.4167  -17.4867
            3   C8x C    18.6058  -16.7872
            4   C8y C    19.8649  -17.4867
            5   N5x N    19.8649  -18.8856
            6   C8y C    18.6058  -19.5851
            7   N1a N    18.6058  -20.9840
            8   N1y N    21.0539  -16.7872
            9   C1x C    21.0539  -15.3883
            10  C1x C    22.3130  -14.6888
            11  C1z C    23.5021  -15.3883
            12  C1x C    23.5021  -16.7872
            13  C1x C    22.3130  -17.4867
            14  C1x C    23.6420  -13.9893
            15  C1y C    25.0409  -13.7095
            16  N1x N    25.7404  -14.8986
            17  C1x C    24.7611  -15.9478
            18  O2a O    16.2276  -16.7872
            19  C1c C    15.0385  -17.4867
            20  C8y C    13.8494  -16.7872
            21  C8x C    12.6603  -17.4867
            22  C8x C    11.4013  -16.7872
            23  C8y C    11.4013  -15.3883
            24  C8x C    12.5904  -14.6888
            25  C8y C    13.8494  -15.3883
            26  X   Cl   10.2122  -14.6888
            27  C7a C    25.6005  -12.4505
            28  O7a O    26.9994  -12.2407
            29  O6a O    24.7611  -11.3314
            30  C1d C    15.0385  -18.8856
            31  C8y C    15.0385  -14.6888
            32  C8x C    15.0385  -13.2899
            33  C8x C    16.2976  -12.5904
            34  C8x C    17.4867  -13.2899
            35  C8x C    17.4867  -14.6888
            36  C8x C    16.2976  -15.3883
            37  X   F    13.8494  -19.5851
            38  X   F    16.2276  -19.5851
            39  X   F    15.0385  -20.2845
            40  C1b C    27.8839  -13.3517
            41  C1a C    29.2423  -13.1483
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   15  27 1 #Up
            31   27  28 1
            32   27  29 2
            33   19  30 1 #Up
            34   25  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   30  37 1
            42   30  38 1
            43   30  39 1
            44   28  40 1
            45   40  41 1
///
ENTRY       D11319                      Drug
NAME        Fimepinostat (USAN/INN)
FORMULA     C23H24N8O4S
EXACT_MASS  508.1641
MOL_WEIGHT  508.5529
EFFICACY    Antineoplastic, Histone deacetylase inhibitor
TARGET      HDAC1 [HSA:3065] [KO:K06067]
            HDAC2 [HSA:3066] [KO:K06067]
            HDAC3 [HSA:8841] [KO:K11404]
            HDAC8 [HSA:55869] [KO:K11405]
            HDAC4 [HSA:9759] [KO:K11406]
            HDAC5 [HSA:10014] [KO:K11406]
            HDAC6 [HSA:10013] [KO:K11407]
            HDAC7 [HSA:51564] [KO:K11408]
            HDAC9 [HSA:9734] [KO:K11409]
            HDAC10 [HSA:83933] [KO:K18671]
            PIK3C3 [HSA:5289] [KO:K00914]
DBLINKS     CAS: 1339928-25-4
            PubChem: 384585297
ATOM        36
            1   N5x N    14.4410  -16.5468
            2   C8y C    14.4410  -17.9491
            3   N5x N    15.6554  -18.6503
            4   C8y C    16.8699  -17.9491
            5   C8y C    16.8699  -16.5468
            6   C8y C    15.6554  -15.8456
            7   N1y N    15.6554  -14.4435
            8   C1x C    16.8530  -13.7519
            9   C1x C    16.8528  -12.3495
            10  O2x O    15.6383  -11.6486
            11  C1x C    14.4408  -12.3401
            12  C1x C    14.4409  -13.7424
            13  C8x C    18.2036  -18.3824
            14  C8y C    19.0279  -17.2479
            15  S2x S    18.2036  -16.1135
            16  C8y C    13.2266  -18.6503
            17  C8x C    12.0291  -17.9587
            18  N5x N    10.8146  -18.6598
            19  C8y C    10.8144  -20.0621
            20  C8x C    12.0119  -20.7536
            21  C8x C    13.2264  -20.0526
            22  O2a O     9.5896  -20.7692
            23  C1a C     8.3787  -20.0700
            24  C1b C    20.4008  -17.2479
            25  N1c N    21.1020  -16.0335
            26  C8y C    22.5041  -16.0335
            27  C1a C    20.4105  -14.8361
            28  N5x N    23.2152  -17.2648
            29  C8x C    24.6175  -17.2646
            30  C8y C    25.3186  -16.0501
            31  C8x C    24.6075  -14.8188
            32  N5x N    23.2052  -14.8190
            33  C5a C    26.7113  -16.0500
            34  N1b N    27.4151  -17.2689
            35  O5a O    27.4097  -14.8400
            36  O1b O    28.8146  -17.2687
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    4  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 1
            18    2  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   14  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 1
            31   26  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   26  32 1
            37   30  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 1
///
ENTRY       D11320                      Drug
NAME        Vatinoxan (USAN)
FORMULA     C20H26N4O4S
EXACT_MASS  418.1675
MOL_WEIGHT  418.5098
REMARK      Chemical structure group: DG02987
EFFICACY    Sedative
COMMENT     Reduces the negative cardiovascular effects of alpha-2 sedation
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 114914-42-0
            PubChem: 384585298
ATOM        29
            1   C8y C    15.8980  -17.5761
            2   C8y C    15.8980  -18.9766
            3   C1x C    17.0884  -19.6768
            4   C1x C    18.3489  -18.9766
            5   N1y N    18.3489  -17.5761
            6   C1y C    17.0884  -16.8759
            7   O2x O    14.5676  -17.1560
            8   C8y C    13.7273  -18.2764
            9   C8y C    14.5676  -19.3967
            10  C8x C    12.3268  -18.4164
            11  C8x C    11.7667  -19.6768
            12  C8x C    12.6069  -20.8672
            13  C8x C    14.0074  -20.6572
            14  C1x C    19.5393  -16.8759
            15  C1x C    19.5393  -15.4754
            16  C1z C    18.3489  -14.7752
            17  C1x C    17.0884  -15.4754
            18  N1x N    17.6486  -12.6045
            19  C1x C    17.2285  -13.9349
            20  N1y N    19.4692  -13.9349
            21  C5x C    19.0491  -12.6045
            22  O5x O    19.8894  -11.4841
            23  C1b C    20.6596  -14.6352
            24  C1b C    21.8500  -13.9349
            25  N1b N    23.0404  -14.6352
            26  S4a S    24.2308  -13.9349
            27  C1a C    25.4494  -14.6252
            28  O3c O    23.5308  -12.7225
            29  O3c O    24.9308  -12.7225
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16    5  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20    6  17 1
            21   18  19 1
            22   16  19 1 #Up
            23   16  20 1 #Down
            24   20  21 1
            25   18  21 1
            26   21  22 2
            27   20  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   26  28 2
            33   26  29 2
///
ENTRY       D11321                      Drug
NAME        Vatinoxan hydrochloride (USAN)
FORMULA     C20H26N4O4S. HCl
EXACT_MASS  454.1442
MOL_WEIGHT  454.9708
REMARK      Chemical structure group: DG02987
EFFICACY    Sedative
TARGET      ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
DBLINKS     CAS: 130466-38-5
            PubChem: 384585299
ATOM        30
            1   C8y C    15.9006  -17.5817
            2   C8y C    15.9006  -18.9827
            3   C1x C    17.0914  -19.6831
            4   C1x C    18.3523  -18.9827
            5   N1y N    18.3523  -17.5817
            6   C1y C    17.0914  -16.8813
            7   O2x O    14.5697  -17.1615
            8   C8y C    13.7292  -18.2822
            9   C8y C    14.5697  -19.4030
            10  C8x C    12.3282  -18.4223
            11  C8x C    11.7679  -19.6831
            12  C8x C    12.6084  -20.8739
            13  C8x C    14.0094  -20.6638
            14  C1x C    19.5430  -16.8813
            15  C1x C    19.5430  -15.4803
            16  C1z C    18.3523  -14.7799
            17  C1x C    17.0914  -15.4803
            18  N1x N    17.6518  -12.6084
            19  C1x C    17.2315  -13.9393
            20  N1y N    19.4730  -13.9393
            21  C5x C    19.0527  -12.6084
            22  O5x O    19.8933  -11.4877
            23  C1b C    20.6638  -14.6398
            24  C1b C    21.8546  -13.9393
            25  N1b N    23.0454  -14.6398
            26  S4a S    24.2362  -13.9393
            27  C1a C    25.4970  -14.6398
            28  O3c O    23.5357  -12.7485
            29  O3c O    24.9366  -12.7485
            30  X   Cl   24.0100  -20.4400
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
            16    5  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20    6  17 1
            21   18  19 1
            22   16  19 1 #Up
            23   16  20 1 #Down
            24   20  21 1
            25   18  21 1
            26   21  22 2
            27   20  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   26  28 2
            33   26  29 2
///
ENTRY       D11322                      Drug
NAME        Umbralisib (USAN/INN)
FORMULA     C31H24F3N5O3
EXACT_MASS  571.1831
MOL_WEIGHT  571.5492
REMARK      Chemical structure group: DG02988
            Product (DG02988): D11323<US>
EFFICACY    Antineoplastic
COMMENT     Treatment of cancer and B-cell related disorders
TARGET      PIK3CD [HSA:5293] [KO:K00922]
            CSNK1E [HSA:1454] [KO:K08960]
DBLINKS     CAS: 1532533-67-7
            PubChem: 384585300
ATOM        42
            1   C8x C    19.0400  -25.6900
            2   N5x N    19.0400  -27.0900
            3   C8y C    20.2524  -27.7900
            4   C8y C    21.4649  -27.0900
            5   C8y C    21.4649  -25.6900
            6   N5x N    20.2524  -24.9900
            7   C8y C    22.7964  -27.5226
            8   N5x N    23.6193  -26.3900
            9   N4y N    22.7964  -25.2574
            10  C8y C    23.2275  -28.8494
            11  C8x C    22.3011  -29.8785
            12  C8x C    22.7338  -31.2099
            13  C8y C    24.1033  -31.5009
            14  C8y C    25.0297  -30.4718
            15  C8x C    24.5970  -29.1403
            16  O2a O    24.5334  -32.8246
            17  C1c C    25.8718  -33.1093
            18  C1a C    26.8208  -32.0554
            19  C1a C    26.3070  -34.4495
            20  X   F    26.4233  -30.7684
            21  C1c C    23.2275  -23.9306
            22  C8y C    24.6069  -23.6374
            23  C1a C    22.3011  -22.9015
            24  O2x O    25.5695  -24.7069
            25  C8y C    26.9390  -24.4161
            26  C8y C    27.3718  -23.0847
            27  C8y C    26.4093  -22.0152
            28  C8y C    25.0398  -22.3060
            29  N1a N    20.2524  -29.1898
            30  C8y C    24.1242  -21.2888
            31  C8x C    24.5618  -19.9419
            32  C8x C    23.6250  -18.9015
            33  C8x C    22.2556  -19.1926
            34  C8y C    21.8180  -20.5394
            35  C8x C    22.7547  -21.5798
            36  X   F    20.4757  -20.8243
            37  O5x O    26.8299  -20.7209
            38  C8x C    27.8755  -25.4567
            39  C8x C    29.2450  -25.1659
            40  C8y C    29.6779  -23.8345
            41  C8x C    28.7413  -22.7939
            42  X   F    31.0560  -23.5420
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   14  20 1
            23   21   9 1 #Up
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 2
            32    3  29 1
            33   28  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   34  36 1
            41   27  37 2
            42   25  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   26  41 2
            47   40  42 1
///
ENTRY       D11323                      Drug
NAME        Umbralisib tosylate (USAN);
            Ukoniq (TN)
FORMULA     C31H24F3N5O3. C7H8O3S
EXACT_MASS  743.2025
MOL_WEIGHT  743.7508
REMARK      Chemical structure group: DG02988
            Product (DG02988): D11323<US>
EFFICACY    Antineoplastic
  DISEASE   Follicular lymphoma [DS:H01613]
COMMENT     Treatment of cancer and B-cell related disorders
TARGET      PIK3CD [HSA:5293] [KO:K00922]
            CSNK1E [HSA:1454] [KO:K08960]
DBLINKS     CAS: 1532533-72-4
            PubChem: 384585301
ATOM        53
            1   C8x C    12.6046  -15.1955
            2   N5x N    12.6046  -16.5960
            3   C8y C    13.7950  -17.2963
            4   C8y C    15.0555  -16.5960
            5   C8y C    15.0555  -15.1955
            6   N5x N    13.7950  -14.4953
            7   C8y C    16.3859  -17.0162
            8   N5x N    17.1562  -15.8958
            9   N4y N    16.3859  -14.7754
            10  C8y C    16.8061  -18.3467
            11  C8x C    15.8958  -19.3970
            12  C8x C    16.3159  -20.7275
            13  C8y C    17.6464  -21.0076
            14  C8y C    18.6268  -19.9572
            15  C8x C    18.1366  -18.6268
            16  O2a O    18.1366  -22.3381
            17  C1c C    19.4671  -22.6182
            18  C1a C    20.3774  -21.5678
            19  C1a C    19.8872  -23.9487
            20  X   F    20.0273  -20.3074
            21  C1c C    16.8061  -13.4449
            22  C8y C    18.2066  -13.1648
            23  C1a C    15.8958  -12.3945
            24  O2x O    19.1169  -14.2152
            25  C8y C    20.5174  -13.9351
            26  C8y C    20.9376  -12.6046
            27  C8y C    19.9572  -11.5542
            28  C8y C    18.6268  -11.8343
            29  N1a N    13.7950  -18.6968
            30  C8y C    17.7164  -10.7839
            31  C8x C    18.1366   -9.4534
            32  C8x C    17.2263   -8.4031
            33  C8x C    15.8257   -8.6832
            34  C8y C    15.4056  -10.0136
            35  C8x C    16.3159  -11.0640
            36  X   F    14.0751  -10.3638
            37  O5x O    20.3774  -10.2237
            38  C8x C    21.4278  -14.9854
            39  C8x C    22.8283  -14.7053
            40  C8y C    23.2484  -13.3749
            41  C8x C    22.3381  -12.3245
            42  X   F    24.6489  -13.0247
            43  C8x C    24.9900  -20.4400
            44  C8x C    24.9900  -21.8400
            45  C8y C    26.2024  -22.5400
            46  C8x C    27.4149  -21.8400
            47  C8x C    27.4149  -20.4400
            48  C8y C    26.2024  -19.7400
            49  C1a C    26.2024  -23.9398
            50  S4a S    26.2024  -18.3402
            51  O1d O    26.2024  -16.9402
            52  O1d O    24.8024  -18.3402
            53  O1d O    27.6024  -18.3402
BOND        58
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 1
            22   14  20 1
            23   21   9 1 #Up
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 2
            32    3  29 1
            33   28  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   34  36 1
            41   27  37 2
            42   25  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   26  41 2
            47   40  42 1
            48   43  44 2
            49   44  45 1
            50   45  46 2
            51   46  47 1
            52   47  48 2
            53   43  48 1
            54   45  49 1
            55   48  50 1
            56   50  51 1
            57   50  52 2
            58   50  53 2
///
ENTRY       D11324                      Drug
NAME        Camidanlumab (USAN)
FORMULA     C6398H9946N1714O1992S42
EXACT_MASS  144005.7935
MOL_WEIGHT  144094.4484
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS RYIINWVRQA PGQGLEWMGR IIPILGVENY
            AQKFQGRVTI TADKSTSTAY MELSSLRSED TAVYYCARKD WFDYWGQGTL VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSCDK THTCPPCPAP ELLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYG ASSRATGIPD
            RFSGSGSGTD FTLTISRLEP EDFAVYYCQQ YGSSPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H142-H198, H218-L-214, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'142-H'198, H'218-L'214, H'259-H'319, H'365-H'423, L23-L88 L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplasitc, Anti-IL-2 receptor alpha antibody
COMMENT     Monoclonal antibody
            Treatment of hematologic cancers
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
DBLINKS     CAS: 921618-45-3
            PubChem: 384585302
///
ENTRY       D11325                      Drug
NAME        Camidanlumab tesirine (USAN)
FORMULA     C6548H10150N1732O2038S42
EXACT_MASS  146999.2112
MOL_WEIGHT  147089.7662
EFFICACY    Antineoplastic, Anti-IL-2 receptor alpha antibody
COMMENT     Antibody-drug conjugate
            Treatment of hematologic cancers
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
DBLINKS     CAS: 1853239-04-9
            PubChem: 384585303
///
ENTRY       D11326                      Drug
NAME        Molibresib (USAN)
FORMULA     C22H22ClN5O2
EXACT_MASS  423.1462
MOL_WEIGHT  423.8954
REMARK      Chemical structure group: DG02993
EFFICACY    Antineoplastic
TARGET      BRD4 [HSA:23476] [KO:K11722]
DBLINKS     CAS: 1260907-17-2
            PubChem: 384585304
            PDB-CCD: EAM
ATOM        30
            1   C2y C    15.2512  -16.4405
            2   C8y C    14.4116  -15.3211
            3   C8y C    14.7614  -13.9919
            4   N4y N    16.0207  -13.2923
            5   N2x N    16.6503  -16.4405
            6   C8y C    17.2100  -13.9919
            7   C1y C    17.4899  -15.3911
            8   C8y C    14.5516  -17.6997
            9   C8x C    15.2512  -18.8891
            10  C8x C    13.1524  -17.6997
            11  C8x C    12.4528  -18.8891
            12  C8y C    13.1524  -20.1483
            13  C8x C    14.5516  -20.1483
            14  N5x N    18.1895  -13.0125
            15  N5x N    17.6298  -11.7532
            16  C8y C    16.2306  -11.9631
            17  C1a C    15.2512  -10.9836
            18  X   Cl   12.4528  -21.3376
            19  C1b C    18.8891  -15.7409
            20  C5a C    20.0784  -15.0413
            21  N1b N    21.2677  -15.7409
            22  O5a O    20.0784  -13.6421
            23  C8x C    13.7671  -13.0064
            24  C8x C    12.4164  -13.3748
            25  C8y C    12.0666  -14.7040
            26  C8x C    13.0610  -15.6895
            27  O2a O    10.6923  -15.0791
            28  C1a C     9.6924  -14.0885
            29  C1b C    22.4911  -15.0477
            30  C1a C    23.6831  -15.7489
BOND        33
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18    4  16 1
            19   16  17 1
            20   12  18 1
            21    7  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25    3  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29    2  26 1
            30   25  27 1
            31   27  28 1
            32   21  29 1
            33   29  30 1
///
ENTRY       D11327                      Drug
NAME        Rovazolac (USAN)
FORMULA     C21H19F3N2O4S
EXACT_MASS  452.1018
MOL_WEIGHT  452.4468
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 1454288-88-0
            PubChem: 384585305
ATOM        31
            1   C8y C    21.7907  -16.4301
            2   N5x N    20.9553  -15.3162
            3   N4y N    19.6325  -15.7340
            4   C8y C    19.6325  -17.1263
            5   C8x C    20.9553  -17.5440
            6   C8x C    16.0124  -17.8225
            7   C8y C    16.0124  -19.2844
            8   C8x C    17.1959  -19.9806
            9   C8x C    18.4490  -19.2844
            10  C8y C    18.4490  -17.8225
            11  C8x C    17.1959  -17.1263
            12  C8y C    14.8251  -19.9630
            13  C8x C    13.6214  -19.2608
            14  C8x C    12.4058  -19.9553
            15  C8y C    12.3996  -21.3553
            16  C8x C    13.6033  -22.0575
            17  C8x C    14.8189  -21.3629
            18  S4a S    11.1791  -22.0527
            19  C1a C     9.9843  -21.3556
            20  O3c O    10.4791  -23.2652
            21  O3c O    11.8791  -23.2652
            22  C1d C    23.1699  -16.4304
            23  C1b C    18.4903  -14.8964
            24  C7a C    18.5012  -13.4493
            25  O6a O    19.7066  -12.7651
            26  O7a O    17.2742  -12.7287
            27  C1b C    16.0638  -13.4156
            28  C1a C    14.8428  -12.6981
            29  X   F    24.5699  -16.4304
            30  X   F    23.1699  -15.0304
            31  X   F    23.1699  -17.8304
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   10   4 1
            13    7  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   18  21 2
            24    1  22 1
            25    3  23 1
            26   23  24 1
            27   24  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   22  29 1
            32   22  30 1
            33   22  31 1
///
ENTRY       D11328                      Drug
NAME        Solriamfetol hydrochloride (USAN);
            Sunosi (TN)
FORMULA     C10H14N2O2. HCl
EXACT_MASS  230.0822
MOL_WEIGHT  230.6913
CLASS       Neuropsychiatric agent
             DG03059  Noradrenalin and dopamine reuptake inhibitor (NDRI)
REMARK      ATC code: N06BA14
            Chemical structure group: DG02989
            Product (DG02989): D11328<US>
EFFICACY    Wake-promoting agent, Noradrenalin and dopamine reuptake inhibitor
  DISEASE   Narcolepsy [DS:H01293]
COMMENT     Wake-promoting agent for the treatment of excessive sleepiness associated with narcolepsy or obstructive sleep apnea
TARGET      SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 178429-65-7
            PubChem: 384585306
ATOM        15
            1   C8x C    13.7981  -16.1795
            2   C8x C    13.7981  -17.5803
            3   C8x C    15.0589  -18.2807
            4   C8x C    16.2496  -17.5803
            5   C8y C    16.2496  -16.1795
            6   C8x C    15.0589  -15.4791
            7   C1b C    17.5103  -15.4791
            8   C1c C    18.7010  -16.1795
            9   C1b C    19.8917  -15.4791
            10  O7a O    21.0824  -16.1795
            11  C7a C    22.2731  -15.4791
            12  N1a N    23.4638  -16.1795
            13  O6a O    22.2731  -14.0783
            14  N1a N    18.7010  -17.5803
            15  X   Cl   26.6000  -18.2000
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    8  14 1 #Down
///
ENTRY       D11329                      Drug
NAME        Nacubactam (USAN)
FORMULA     C9H16N4O7S
EXACT_MASS  324.074
MOL_WEIGHT  324.3109
EFFICACY    Antibacterial, beta-Lactamase inhibitor
TARGET      beta-lactamases
DBLINKS     CAS: 1452458-86-4
            PubChem: 384585307
ATOM        21
            1   C5x C    17.2900  -15.1200
            2   N1y N    18.5500  -14.5600
            3   C1y C    19.8100  -15.1900
            4   C1x C    20.0900  -16.5200
            5   N1y N    16.9400  -16.5200
            6   C1x C    19.2500  -17.6400
            7   C1y C    17.8500  -17.6400
            8   C5a C    21.0000  -14.4900
            9   N1b N    22.1900  -15.1900
            10  O2a O    23.3800  -14.4900
            11  C1b C    24.5700  -15.1900
            12  C1b C    25.7600  -14.4900
            13  N1a N    26.9500  -15.1900
            14  O5a O    21.0000  -13.0900
            15  S4a S    14.5600  -16.5200
            16  O2a O    15.7500  -17.2200
            17  O1d O    13.3700  -17.2200
            18  O5x O    16.2181  -14.2194
            19  O1d O    13.5701  -15.5301
            20  O1d O    15.2600  -15.3076
            21  C1x C    18.6200  -16.2876
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     8   9 1
            9     3   8 1 #Down
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  14 2
            15   15  16 1
            16   16   5 1
            17   15  17 1
            18    1  18 2
            19   15  19 2
            20   15  20 2
            21    7  21 1 #Down
            22    2  21 1 #Down
///
ENTRY       D11330                      Drug
NAME        Voxelotor (USAN);
            Oxbryta (TN)
FORMULA     C19H19N3O3
EXACT_MASS  337.1426
MOL_WEIGHT  337.3725
CLASS       Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: B06AX03
            Product: D11330<US>
EFFICACY    Anti-anemic, Hemoglobin S polymerization inhibitor
  DISEASE   Sickle cell disease [DS:H00229]
COMMENT     Treatment of sickle cell disease
            Hemoglobin oxygen-affinity modulator
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2C19 [HSA:1557], CYP2B6 [HSA:1555], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1446321-46-5
            PubChem: 384585308
ATOM        25
            1   C8x C    10.6400  -17.5700
            2   C8x C    10.6400  -18.9700
            3   C8x C    11.8300  -19.6700
            4   C8y C    13.0900  -18.9700
            5   C8y C    13.0900  -17.5700
            6   N5x N    11.8300  -16.8700
            7   C1b C    14.2800  -19.6700
            8   O2a O    15.4700  -18.9700
            9   C8y C    16.6600  -19.6700
            10  C8x C    16.6600  -21.0700
            11  C8x C    17.9200  -21.7700
            12  C8x C    19.1100  -21.0700
            13  C8y C    19.1100  -19.6700
            14  C8y C    17.9200  -18.9700
            15  C4a C    17.9200  -17.5700
            16  O4a O    19.1100  -16.8700
            17  O1a O    20.3000  -18.9700
            18  C8y C    14.2800  -16.8700
            19  C8x C    15.6100  -17.2900
            20  C8x C    16.4500  -16.1700
            21  N5x N    15.6100  -15.0500
            22  N4y N    14.2800  -15.4700
            23  C1c C    13.0900  -14.7700
            24  C1a C    11.9000  -15.4700
            25  C1a C    13.0900  -13.3700
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   13  17 1
            19    5  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 1
            25   23  22 1
            26   23  24 1
            27   23  25 1
///
ENTRY       D11331                      Drug
NAME        Olendalizumab (USAN);
            Lendalizumab (USAN)
FORMULA     C6538H10060N1716O2132S56
EXACT_MASS  148515.5887
MOL_WEIGHT  148607.691
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT DYSMDWVRQA PGQGLEWMGA IHLNTGYTNY
            NQKFKGRVTM TRDTSTSTVY MELSSLRSED TAVYYCARGF YDGYSPMDYW GQGTTVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP APPVAGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQKSL SLSLGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASESVD SYGNSFMHWY QQKPGKAPKL LIYRASNLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQQSNEDPY TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H134-L218, H147-H203, H222-H'222, H223-H'223, H226-H'226, H229-H'229, H260-H320, H366-H424, H'22-H'96, H'134-L'218, H'147-H'203, H'260-H'320, H'366-H'424, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-complement C5a antibody
COMMENT     Monoclonal antibody
            Treatment of inflammatory conditions including systemic lupus erythematosus (SLE) and/or lupus nephritis (LN), acute graft versus host disease involving the gastrointestinal tract, and antiphospholipid syndrome
TARGET      C5 (C5a) [HSA:727] [KO:K03994]
DBLINKS     CAS: 1337966-73-0
            PubChem: 384585309
///
ENTRY       D11332                      Drug
NAME        Uproleselan (USAN/INN)
FORMULA     C60H109N3O27
EXACT_MASS  1303.7248
MOL_WEIGHT  1304.5114
REMARK      Chemical structure group: DG02990
EFFICACY    Antineoplastic, Selectin inhibitor
TARGET      SELE (CD62E) [HSA:6401] [KO:K06494]
DBLINKS     CAS: 1983970-12-2
            PubChem: 384585310
ATOM        90
            1   C1x C     1.7481  -12.2366
            2   C1x C     1.7481  -13.6351
            3   C1x C     2.9368  -14.4042
            4   C1y C     4.1255  -13.6351
            5   C1x C     4.1255  -12.2366
            6   C1x C     2.9368  -11.5374
            7   C1b C     5.3841  -14.4042
            8   C1c C     5.3841  -15.8027
            9   C6a C     4.1954  -16.5019
            10  O2a O     6.5728  -16.5019
            11  O6a O     2.9368  -15.8027
            12  O6a O     4.1954  -17.9004
            13  C1y C     7.8314  -15.8027
            14  C1y C     9.0201  -16.5019
            15  C1y C    10.2088  -15.8027
            16  O2x O    10.2088  -14.3343
            17  C1y C     9.0201  -13.7050
            18  C1y C     7.8314  -14.4042
            19  O1a O     6.5728  -13.6351
            20  C1b C     9.0201  -12.2366
            21  O1a O     7.8314  -11.5374
            22  O2a O    11.4674  -16.5019
            23  N1b N     9.0201  -17.9004
            24  C5a C    10.2088  -18.5996
            25  C1a C    11.3975  -17.9004
            26  O5a O    10.2088  -19.9981
            27  C1y C    12.6561  -15.8027
            28  C1y C    13.8448  -16.5019
            29  C1y C    15.1035  -15.8027
            30  C1x C    15.1035  -14.3343
            31  C1y C    13.9148  -13.7050
            32  C1x C    12.6561  -14.4042
            33  O2a O    13.8448  -17.9004
            34  C1y C    15.1035  -18.5996
            35  C1y C    15.1035  -19.9981
            36  C1y C    16.2922  -20.6973
            37  C1y C    17.5508  -19.9981
            38  C1y C    17.5508  -18.5996
            39  O2x O    16.2922  -17.9004
            40  C1b C    16.3621  -16.5019
            41  C1a C    17.5508  -15.8027
            42  C5a C    13.9148  -12.2366
            43  O5a O    12.7261  -11.5374
            44  N1b N    15.1734  -11.5374
            45  C1b C    16.3621  -12.2366
            46  C1b C    17.5508  -11.5374
            47  N1b N    18.7395  -12.2366
            48  C5a C    19.9282  -11.5374
            49  C1b C    21.1169  -12.2366
            50  O5a O    19.9282  -10.1389
            51  C1a C    18.7395  -17.9004
            52  O1a O    18.7395  -20.6973
            53  O1a O    16.2922  -22.1657
            54  O1a O    13.8448  -20.7673
            55  C1b C    22.3755  -11.5374
            56  O2a O    23.5642  -12.2366
            57  C1b C    24.7529  -11.5374
            58  C1b C    25.9416  -12.2366
            59  O2a O    27.1303  -11.5374
            60  C1b C    28.3190  -12.2366
            61  C1b C    29.5077  -11.5374
            62  O2a O    30.7663  -12.2366
            63  C1b C    31.9550  -11.5374
            64  C1b C    33.1437  -12.2366
            65  O2a O    34.3324  -11.5374
            66  C1b C    35.5211  -12.2366
            67  C1b C    36.7098  -11.5374
            68  O2a O    37.9684  -12.2366
            69  C1b C    39.1571  -11.5374
            70  C1b C    40.3458  -12.2366
            71  O2a O    41.5345  -11.5374
            72  C1b C    42.7232  -12.2366
            73  C1b C    43.9119  -11.5374
            74  O2a O    45.1006  -12.2366
            75  C1b C    46.3592  -11.5374
            76  C1b C    47.5479  -12.2366
            77  O2a O    48.7366  -11.5374
            78  C1b C    49.9253  -12.2366
            79  C1b C    51.1140  -11.5374
            80  O2a O    52.3027  -12.2366
            81  C1b C    53.5614  -11.5374
            82  C1b C    54.7501  -12.2366
            83  O2a O    55.9388  -11.5374
            84  C1b C    57.1275  -12.2366
            85  C1b C    58.3162  -11.5374
            86  O2a O    59.5049  -12.2366
            87  C1b C    60.6936  -11.5374
            88  C1b C    61.9522  -12.2366
            89  O2a O    63.1409  -11.5374
            90  C1a C    64.3296  -12.2366
BOND        93
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   7 1 #Down
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12    9  12 1
            13   13  10 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1 #Up
            21   17  20 1 #Up
            22   20  21 1
            23   15  22 1 #Up
            24   14  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   27  22 1 #Down
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   28  33 1 #Up
            36   34  33 1 #Down
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   34  39 1
            42   38  39 1
            43   29  40 1 #Down
            44   40  41 1
            45   31  42 1 #Down
            46   42  43 2
            47   42  44 1
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   48  50 2
            54   38  51 1 #Up
            55   37  52 1 #Up
            56   36  53 1 #Up
            57   35  54 1 #Down
            58   49  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80   76  77 1
            81   77  78 1
            82   78  79 1
            83   79  80 1
            84   80  81 1
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
///
ENTRY       D11333                      Drug
NAME        Loncastuximab (USAN)
FORMULA     C6394H9842N1698O2018S52
EXACT_MASS  144364.519
MOL_WEIGHT  144454.1071
SEQUENCE    (Heqvy chain)
            QVQLVQPGAE VVKPGASVKL SCKTSGYTFT SNWMHWVKQA PGQGLEWIGE IDPSDSYTNY
            NQNFQGKAKL TVDKSTSTAY MEVSSLRSDD TAVYYCARGS NPYYYAMDYW GQGTSVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            EIVLTQSPAI MSASPGERVT MTCSASSGVN YMHWYQQKPG TSPRRWIYDT SKLASGVPAR
            FSGSGSGTSY SLTISSMEPE DAATYYCHQR GSYTFGGGTK LEIKRTVAAP SVFIFPPSDE
            QLKSGTASVV CLLNNFYPRE AKVQWKVDNA LQSGNSQESV TEQDSKDSTY SLSSTLTLSK
            ADYEKHKVYA CEVTHQGLSS PVTKSFNRGE C
            (Disulfide bridge: H22-H96, H147-H203, H223-L211, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'21, H'264-H'324, H'370-H'428, L23-L87, L131-L191, L'23-L'87, L'131-L'191)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD19 antibody
COMMENT     Monoclonal antibody
            Treatment of hematological cancers
TARGET      CD19 [HSA:930] [KO:K06465]
DBLINKS     CAS: 1875032-68-0
            PubChem: 384585311
///
ENTRY       D11334                      Drug
NAME        Afamelanotide acetate (USAN);
            Scenesse (TN)
FORMULA     C78H111N21O19. (C2H4O2)n
REMARK      ATC code: D02BB02
            Chemical structure group: DG02991
            Product (DG02991): D11334<US>
EFFICACY    Pigmentation inducer, Melanocortin receptor agonist
  DISEASE   Erythropoietic protoporphyria [DS:H00201]
COMMENT     Prevention of phototoxicity in adults with Erythropoietic protoporphyria (EPP)
TARGET      MC1R [HSA:4157] [KO:K04199]
DBLINKS     CAS: 1566590-77-9
            PubChem: 384585312
ATOM        122
            1   C8x C     1.8855  -11.1734
            2   C8x C     1.8855  -12.5701
            3   C8x C     3.0726  -13.2684
            4   C8y C     4.3296  -12.5701
            5   C8y C     4.3296  -11.1734
            6   C8x C     3.0726  -10.4751
            7   C8y C     5.6565  -12.9891
            8   C8x C     6.4246  -11.8717
            9   N4x N     5.6565  -10.7544
            10  C1b C     6.8436  -13.6874
            11  C1c C     8.0308  -12.9891
            12  N1b N     9.1481  -13.6874
            13  C5a C     8.0308  -11.5924
            14  N1b N     9.2179  -10.8941
            15  O5a O     6.7738  -10.8941
            16  C1b C    10.4051  -11.5924
            17  C5a C    11.5922  -10.8941
            18  N1b N    12.7096  -11.5924
            19  O5a O    11.5922   -9.4974
            20  C1c C    13.8967  -10.8941
            21  C5a C    15.0839  -11.5924
            22  N1y N    16.2710  -10.8941
            23  O5a O    15.0839  -12.9891
            24  C1y C    17.3883  -11.7321
            25  C1x C    18.4358  -10.8941
            26  C1x C    18.0168   -9.6372
            27  C1x C    16.6900   -9.6371
            28  C5a C    17.3883  -13.0589
            29  N1b N    18.9247  -13.7572
            30  O5a O    16.2012  -13.7572
            31  C1c C    20.2515  -13.0589
            32  C5a C    21.5085  -13.6874
            33  N1a N    22.6956  -12.9891
            34  O5a O    21.5085  -15.0840
            35  C1c C    20.2515  -11.6622
            36  C1a C    19.0643  -11.0337
            37  C1a C    21.4386  -10.9639
            38  C1b C    13.8967   -9.4974
            39  C1b C    15.0839   -8.8689
            40  C1b C    15.0839   -7.4723
            41  C1b C    16.2710   -6.7739
            42  N1a N    17.4582   -7.4723
            43  C5a C     9.1481  -16.0617
            44  O5a O     7.9609  -16.7600
            45  C1c C    10.4051  -16.7600
            46  N1b N    11.5922  -16.0617
            47  C5a C    12.7096  -16.7600
            48  C1c C    13.8967  -16.0617
            49  O5a O    12.7096  -18.0868
            50  N1b N    15.0839  -16.6902
            51  C1b C    13.8967  -14.5254
            52  C8y C    12.7096  -13.8270
            53  C8x C    12.7096  -12.4304
            54  C8x C    11.4526  -11.7321
            55  C8x C    10.2654  -12.4304
            56  C8x C    10.2654  -13.8270
            57  C8x C    11.5224  -14.5254
            58  C5a C    16.2710  -16.0617
            59  C1c C    17.4582  -16.6902
            60  O5a O    16.2710  -14.6650
            61  C1b C    18.6453  -16.0617
            62  C8y C    19.8325  -16.6902
            63  C8x C    20.1817  -18.0170
            64  N5x N    21.5783  -18.0168
            65  C8x C    22.0671  -16.7600
            66  N4x N    20.9498  -15.9220
            67  C1b C    10.4051  -18.0868
            68  C1b C     9.1481  -18.7852
            69  C1b C     7.9609  -18.1567
            70  N1b N     6.7738  -18.7852
            71  C2c C     5.6565  -18.1567
            72  N1a N     4.4693  -18.7852
            73  N2a N     5.6565  -16.7600
            74  N1b N    17.4582  -18.6455
            75  C5a C    18.6453  -19.3438
            76  O5a O    19.7627  -18.6455
            77  C1c C    18.6453  -20.7405
            78  N1b N    19.8325  -21.4388
            79  C1b C    17.3883  -21.4388
            80  C1b C    16.2012  -20.7405
            81  C6a C    15.0140  -21.4388
            82  O6a O    13.8269  -20.7405
            83  O6a O    15.0140  -22.8355
            84  C5a C    21.0196  -20.7405
            85  C1c C    22.2068  -21.3690
            86  O5a O    21.0196  -19.2740
            87  N1b N    23.3940  -20.7405
            88  C5a C    24.5811  -21.3690
            89  C1c C    25.7683  -20.7405
            90  C1b C    22.2068  -22.8355
            91  C1b C    20.9498  -23.5338
            92  C1b C    19.7627  -22.8355
            93  C1a C    18.5755  -23.5338
            94  O5a O    24.5811  -22.8355
            95  N1b N    26.9554  -21.3690
            96  C1b C    25.7683  -19.2740
            97  O1a O    26.9554  -18.6455
            98  C5a C    28.1426  -20.7405
            99  C1c C    29.3297  -21.3690
            100 O5a O    28.1426  -19.2740
            101 C1b C    30.5169  -20.7405
            102 C8y C    31.7041  -21.3690
            103 C8x C    31.7041  -22.8355
            104 C8x C    32.9610  -23.5338
            105 C8y C    34.1482  -22.8355
            106 C8x C    34.1482  -21.3690
            107 C8x C    32.9610  -20.6707
            108 O1a O    35.3354  -23.5338
            109 N1b N    29.3297  -22.8355
            110 C5a C    28.1426  -23.5338
            111 O5a O    26.8856  -22.8355
            112 C1c C    28.1426  -24.9304
            113 N1b N    29.3297  -25.6288
            114 C1b C    26.8856  -25.6288
            115 O1a O    25.6984  -24.9304
            116 C5a C    30.5169  -24.9304
            117 C1a C    31.7041  -25.6288
            118 O5a O    30.5169  -23.5338
            119 C6a C    31.5700  -10.1500
            120 C1a C    32.7824  -10.8500
            121 O6a O    30.3576  -10.8500
            122 O6a O    31.5700   -8.7500
BOND        126
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1 #Up
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 1 #Up
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1 #Up
            35   32  33 1
            36   32  34 2
            37   31  35 1
            38   35  36 1
            39   35  37 1
            40   20  38 1 #Up
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   12  43 1
            46   43  44 2
            47   43  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   47  49 2
            52   48  50 1
            53   48  51 1 #Up
            54   51  52 1
            55   52  53 2
            56   53  54 1
            57   54  55 2
            58   55  56 1
            59   56  57 2
            60   52  57 1
            61   50  58 1
            62   58  59 1
            63   58  60 2
            64   59  61 1
            65   61  62 1
            66   62  63 2
            67   63  64 1
            68   64  65 2
            69   65  66 1
            70   62  66 1
            71   45  67 1 #Up
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   71  73 2
            78   59  74 1 #Down
            79   74  75 1
            80   75  76 2
            81   77  75 1 #Up
            82   77  78 1
            83   77  79 1
            84   79  80 1
            85   80  81 1
            86   81  82 1
            87   81  83 2
            88   78  84 1
            89   84  85 1
            90   84  86 2
            91   85  87 1
            92   87  88 1
            93   88  89 1
            94   85  90 1 #Up
            95   90  91 1
            96   91  92 1
            97   92  93 1
            98   88  94 2
            99   89  95 1
            100  89  96 1 #Down
            101  96  97 1
            102  95  98 1
            103  98  99 1
            104  98 100 2
            105  99 101 1
            106 101 102 1
            107 102 103 2
            108 103 104 1
            109 104 105 2
            110 105 106 1
            111 106 107 2
            112 102 107 1
            113 105 108 1
            114  99 109 1 #Down
            115 109 110 1
            116 110 111 2
            117 112 110 1 #Up
            118 112 113 1
            119 112 114 1
            120 114 115 1
            121 113 116 1
            122 116 117 1
            123 116 118 2
            124 119 120 1
            125 119 121 1
            126 119 122 2
BRACKET     1    29.0500  -11.8300   29.0500   -7.5600
            1    35.0000   -7.5600   35.0000  -11.8300
            1  n
  ORIGINAL  1  119 120 121 122
  REPEAT    1 
///
ENTRY       D11335                      Drug
NAME        Tepilamide fumarate (USAN/INN)
FORMULA     C11H17NO5
EXACT_MASS  243.1107
MOL_WEIGHT  243.2564
EFFICACY    Anti-inflammatory
COMMENT     Treatment of multiple sclerosis and psoriasis
DBLINKS     CAS: 1208229-58-6
            PubChem: 384585313
ATOM        17
            1   O7a O    17.3600  -16.2400
            2   C7a C    16.1700  -16.9400
            3   C1a C    18.5500  -16.9400
            4   C2b C    14.9800  -16.2400
            5   O6a O    16.1700  -18.3400
            6   C2b C    13.7900  -16.9400
            7   C7a C    12.6000  -16.2400
            8   O7a O    11.4100  -16.9400
            9   O6a O    12.6000  -14.8400
            10  C1b C    10.2200  -16.2400
            11  C5a C     9.0300  -16.9400
            12  N1c N     7.8400  -16.2400
            13  O5a O     9.0300  -18.3400
            14  C1b C     6.6500  -16.9400
            15  C1b C     7.8400  -14.8400
            16  C1a C     5.4600  -16.2400
            17  C1a C     6.6500  -14.1400
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 2
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
///
ENTRY       D11336                      Drug
NAME        Relacorilant (USAN)
FORMULA     C27H22F4N6O3S
EXACT_MASS  586.141
MOL_WEIGHT  586.5606
EFFICACY    Antineoplastic, Glucocorticoid receptor antagonist
COMMENT     Treatment of Cushing's syndrome and oncologic indications (in combination with appropriate chemotherapy)
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 1496510-51-0
            PubChem: 384585314
ATOM        41
            1   C8y C    12.5300  -16.3800
            2   C8y C    12.5300  -17.7800
            3   C2x C    13.7200  -18.4800
            4   C2y C    14.9800  -17.7800
            5   C1z C    14.9800  -16.3800
            6   C1x C    13.7200  -15.6800
            7   C1x C    16.1700  -18.4800
            8   C1x C    17.3600  -17.7800
            9   N1y N    17.3600  -16.3800
            10  C1x C    16.1700  -15.6800
            11  C5a C    14.9800  -14.9800
            12  O5a O    16.1700  -14.2800
            13  C8y C    13.7900  -14.2800
            14  C8x C    13.7900  -12.8800
            15  C8y C    12.5300  -12.1800
            16  C8x C    11.3400  -12.8800
            17  C8x C    11.3400  -14.2800
            18  N5x N    12.5300  -14.9800
            19  S4a S    18.5500  -15.6800
            20  C8y C    19.7400  -16.3800
            21  C8x C    19.7400  -17.7800
            22  N5x N    21.0000  -18.2700
            23  N4y N    21.9100  -17.1500
            24  C8x C    21.1400  -16.0300
            25  O3c O    19.6000  -14.7000
            26  O3c O    17.8500  -14.4900
            27  C1a C    23.3100  -17.1500
            28  C1d C    12.5128  -10.7801
            29  X   F    11.1128  -10.7801
            30  X   F    13.9128  -10.7801
            31  X   F    12.5128   -9.3801
            32  C8x C    11.1985  -15.9474
            33  N5x N    10.3756  -17.0800
            34  N4y N    11.1985  -18.2126
            35  C8y C    10.7697  -19.5322
            36  C8x C     9.4106  -19.8211
            37  C8x C     8.9780  -21.1526
            38  C8y C     9.9147  -22.1930
            39  C8x C    11.2738  -21.9041
            40  C8x C    11.7065  -20.5727
            41  X   F     9.4856  -23.5142
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    5  11 1 #Up
            13   11  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    9  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   20  24 2
            28   19  25 2
            29   19  26 2
            30   23  27 1
            31   15  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35    1  32 1
            36   32  33 2
            37   33  34 1
            38    2  34 1
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   38  41 1
///
ENTRY       D11337                      Drug
NAME        Glepaglutide (USAN)
FORMULA     C197H325N53O55
EXACT_MASS  4313.4264
MOL_WEIGHT  4316.0105
SEQUENCE    HGEGTFSSEL ATILDALAAR DFIAWLIATK ITDKKKKKK
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Glucagon-like peptide 2 receptor agonist
COMMENT     Treatment of short bowel syndrome
TARGET      GLP2R [HSA:9340] [KO:K04582]
DBLINKS     PubChem: 384585315
///
ENTRY       D11338                      Drug
NAME        Loncastuximab tesirine (USAN);
            Loncastuximab tesirine-lpyl;
            Zynlonta (TN)
FORMULA     C6544H10048N1718O2064S52
EXACT_MASS  147387.9585
MOL_WEIGHT  147479.4541
REMARK      Product: D11338<US>
EFFICACY    Antineoplasitc, Anti-CD19 antibody
  DISEASE   Diffuse large B-cell lymphoma not otherwise specified [DS:H02434]
COMMENT     Antibody-drug conjugate
            Treatment of hematological cancers
TARGET      CD19 [HSA:930] [KO:K06465]
DBLINKS     CAS: 1879918-31-6
            PubChem: 384585316
///
ENTRY       D11339                      Drug
NAME        Valziflocept (USAN)
FORMULA     C876H1337N241O270S4
EXACT_MASS  19680.7181
MOL_WEIGHT  19692.7017
SEQUENCE    APPKAVLKLE PQWINVLQED SVTLTCRGTH SPESDSIQWF HNGNLIPTHT QPSYRFKANN
            NDSGEYTCQT GQTSLSDPVH LTVLSEWLVL QTPHLEFQEG ETIVLRCHSW KDKPLVKVTF
            FQNGKSKKFS RSDPNFSIPQ ANHSHSGDYH CTGNIGYTLY SSKPVTITVQ APSSSP
            (Disulfide bridge: 26-68, 107-151)
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Treatment of systemic lupus erythematosus (SLE)
TARGET      FCGR2B (CD32) [HSA:2213] [KO:K12560]
DBLINKS     CAS: 1804910-11-9
            PubChem: 384585317
///
ENTRY       D11340                      Drug
NAME        Rislenemdaz (USAN)
FORMULA     C19H23FN4O2
EXACT_MASS  358.1805
MOL_WEIGHT  358.4099
EFFICACY    Antidepressant, NMDA receptor antagonist
COMMENT     Treatment of major depressive disorder
TARGET      GRIN2B (NMDAR2B) [HSA:2904] [KO:K05210]
DBLINKS     CAS: 808732-98-1
            PubChem: 384585318
ATOM        26
            1   C8x C     7.7700  -15.6800
            2   C8x C     7.7700  -17.0800
            3   C8x C     8.9824  -17.7800
            4   N5x N    10.1949  -17.0800
            5   C8y C    10.1949  -15.6800
            6   N5x N     8.9824  -14.9800
            7   N1b N    11.4260  -14.9690
            8   C1b C    12.6312  -15.6647
            9   C1y C    13.8135  -14.9819
            10  C1x C    15.0075  -15.6712
            11  C1x C    16.2199  -14.9712
            12  N1y N    16.2199  -13.5712
            13  C1x C    15.0260  -12.8819
            14  C1y C    13.8135  -13.5819
            15  C7a C    17.4434  -12.8646
            16  O7a O    18.6524  -13.5625
            17  O6a O    17.4432  -11.4801
            18  C1b C    19.8329  -12.8808
            19  C8y C    21.0278  -13.5707
            20  C8x C    21.0279  -14.9797
            21  C8x C    22.2404  -15.6796
            22  C8y C    23.4528  -14.9795
            23  C8x C    23.4526  -13.5704
            24  C8x C    22.2401  -12.8706
            25  C1a C    24.6634  -15.6783
            26  X   F    12.5827  -12.8711
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     9   8 1 #Down
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28   14  26 1 #Down
///
ENTRY       D11341                      Drug
NAME        Brivoligide (USAN)
FORMULA     C444H561N177O272P44
EXACT_MASS  14085.3962
MOL_WEIGHT  14092.0734
EFFICACY    Pain relief
COMMENT     DNA-decoy
            Prevention of post-surgical pain
TARGET      EGR1 [HSA:1958] [KO:K09203]
DBLINKS     CAS: 1803075-42-4
            PubChem: 384585319
///
ENTRY       D11342                      Drug
NAME        Dorzagliatin (USAN)
FORMULA     C22H27ClN4O5
EXACT_MASS  462.167
MOL_WEIGHT  462.9266
EFFICACY    Antidiabetic, Glucokinase activator
COMMENT     Treatment of type 2 diabetes
TARGET      GCK [HSA:2645] [KO:K12407]
DBLINKS     CAS: 1191995-00-2
            PubChem: 384585320
ATOM        32
            1   C8x C     5.7400  -17.1500
            2   C8x C     5.7400  -18.5500
            3   C8x C     6.9300  -19.2500
            4   C8y C     8.1900  -18.5500
            5   C8y C     8.1900  -17.1500
            6   C8x C     6.9300  -16.4500
            7   O2a O     9.3800  -16.4500
            8   C2y C    10.5700  -17.1500
            9   X   Cl    9.3800  -19.2500
            10  C2x C    11.0600  -18.4800
            11  C5x C    12.4600  -18.4800
            12  N1y N    12.8800  -17.1500
            13  C1x C    11.7600  -16.3100
            14  C1c C    14.0700  -16.4500
            15  C5a C    15.2600  -17.1500
            16  C1b C    14.0700  -15.0500
            17  C1c C    15.2600  -14.3500
            18  C1a C    16.4500  -15.0500
            19  C1a C    15.2600  -12.9500
            20  N1b N    16.4500  -16.4500
            21  C8y C    17.6400  -17.1500
            22  O5a O    15.2600  -18.5500
            23  C8x C    18.0600  -18.4800
            24  C8x C    19.4600  -18.4800
            25  N4y N    19.8800  -17.1500
            26  N5x N    18.8300  -16.3800
            27  O5x O    13.3000  -19.6000
            28  C1b C    21.0700  -16.4500
            29  C1c C    22.2600  -17.1500
            30  C1b C    23.4500  -16.4500
            31  O1a O    24.6400  -17.1500
            32  O1a O    22.2600  -18.5500
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14  15 1
            16   14  12 1
            17   14  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   15  20 1
            22   20  21 1
            23   15  22 2
            24   21  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   21  26 2
            29   11  27 2
            30   28  29 1
            31   28  25 1
            32   29  30 1
            33   30  31 1
            34   29  32 1 #Down
///
ENTRY       D11343                      Drug
NAME        Otilimab (USAN);
            Otilimab (genetical recombination) (JAN)
FORMULA     C6322H9768N1684O1966S44
EXACT_MASS  142142.3848
MOL_WEIGHT  142230.1665
SEQUENCE    (Heavy chain)
            QVQLVESGGG LVQPGGSLRL SCAASGFTFS SYWMNWVRQA PGKGLEWVSG IENKYAGGAT
            YYAASVKGRF TISRDNSKNT LYLQMNSLRA EDTAVYYCAR GFGTDFWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIELTQPPSV SVAPGQTARI SCSGDSIGKK YAYWYQQKPG QAPVLVIYKK RPSGIPERFS
            GSNSGNTATL TISGTQAEDE ADYYCSAWGD KGMVFGGGTK LTVLGQPKAA PSVTLFPPSS
            EELQANKATL VCLISDFYPG AVTVAWKADS SPVKAGVETT TPSKQSNNKY AASSYLSLTP
            EQWKSHRSYS CQVTHEGSTV EKTVAPTECS
            (Disulfide bridge: H22-H98, H144-H200, H220-L209, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'98, H'144-H'200, H'220-L'209, H'261-H'321, H'367-H'425, L22-L85, L132-L191, L'22-L'85, L'132-L'191)
  TYPE      Peptide
EFFICACY    Antirheumatic, Anti-granulocyte-macrophage colony stimulating factor (GM-CSF) antibody
COMMENT     Monoclonal antibody
            Treatment of osteoarthritis and rheumatoid arthritis
TARGET      CSF2 [HSA:1437] [KO:K05427]
DBLINKS     CAS: 1638332-55-4
            PubChem: 384585321
///
ENTRY       D11344                      Drug
NAME        Telisotuzumab vedotin (USAN)
EFFICACY    Antineoplastic, Anti-MET antibody
COMMENT     Antibody-drug conjugate
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 1714088-51-3
            PubChem: 384585322
///
ENTRY       D11345                      Drug
NAME        Pavinetant (USAN/INN)
FORMULA     C26H25N3O3S
EXACT_MASS  459.1617
MOL_WEIGHT  459.56
EFFICACY    Hormone modulator, Tachykinin receptor 3 antagonist
COMMENT     Treatment of polycystic ovary syndrome
TARGET      TACR3 (NK3R) [HSA:6870] [KO:K04224]
DBLINKS     CAS: 941690-55-7
            PubChem: 384585323
ATOM        33
            1   C8x C    14.0000  -18.9700
            2   C8x C    14.0000  -17.5700
            3   C8x C    15.1900  -16.9400
            4   C8y C    16.5200  -17.5700
            5   C8y C    16.5200  -18.9700
            6   C8x C    15.1900  -19.6700
            7   C8y C    17.7100  -16.9400
            8   C8y C    18.9000  -17.5700
            9   C8y C    18.9000  -18.9700
            10  N5x N    17.7100  -19.6700
            11  C5a C    17.7100  -15.5400
            12  C8y C    20.0900  -19.6700
            13  N1b N    20.0900  -16.9400
            14  C8x C    21.2800  -18.9700
            15  C8x C    22.5400  -19.6700
            16  C8x C    22.5400  -21.1400
            17  C8x C    21.3500  -21.8400
            18  C8x C    20.0900  -21.1400
            19  N1b N    18.9000  -14.8400
            20  O5a O    16.5200  -14.8400
            21  C1c C    18.9000  -13.3700
            22  C1b C    17.7100  -12.6700
            23  C1a C    16.5200  -13.3700
            24  C8y C    20.0900  -12.6700
            25  C8x C    20.0900  -11.2700
            26  C8x C    21.3500  -10.5700
            27  C8x C    22.5400  -11.2700
            28  C8x C    22.5400  -12.6700
            29  C8x C    21.3500  -13.3700
            30  S4a S    21.4900  -16.9400
            31  O3c O    21.4900  -15.5400
            32  O3c O    21.4900  -18.3400
            33  C1a C    22.8900  -16.9400
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 1
            13    9  12 1
            14    8  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   11  19 1
            22   11  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   21  24 1 #Up
            33   13  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
///
ENTRY       D11346                      Drug
NAME        Ensartinib (USAN)
FORMULA     C26H27Cl2FN6O3
EXACT_MASS  560.1506
MOL_WEIGHT  561.4354
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
REMARK      Chemical structure group: DG02996
EFFICACY    Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
TARGET      ALK (CD246) [HSA:238] [KO:K05119]
INTERACTION  
DBLINKS     CAS: 1370651-20-9
            PubChem: 384585324
ATOM        38
            1   C8x C    27.0900  -16.3800
            2   C8x C    27.0900  -17.7800
            3   C8y C    25.9000  -18.4800
            4   C8y C    24.6400  -17.7800
            5   C8y C    24.6400  -16.3800
            6   C8y C    25.9000  -15.6800
            7   X   Cl   25.9000  -14.2800
            8   X   F    25.9000  -19.8800
            9   X   Cl   23.4500  -18.4800
            10  C1c C    23.4500  -15.6800
            11  C1a C    22.2600  -16.3800
            12  O2a O    23.4500  -14.2800
            13  C8y C    22.2600  -13.5800
            14  C8x C    21.0700  -14.2800
            15  C8y C    19.8100  -13.5800
            16  N5x N    19.8100  -12.1800
            17  N5x N    21.0000  -11.4800
            18  C8y C    22.2600  -12.1800
            19  C5a C    18.6200  -14.2800
            20  O5a O    18.6200  -15.6800
            21  N1b N    17.4300  -13.5800
            22  C8y C    16.2400  -14.2800
            23  C8x C    16.2400  -15.6800
            24  C8x C    14.9800  -16.3800
            25  C8y C    13.7900  -15.6800
            26  C8x C    13.7900  -14.2800
            27  C8x C    14.9800  -13.5800
            28  C5a C    12.6000  -16.3800
            29  N1y N    11.4100  -15.6800
            30  O5a O    12.6000  -17.7800
            31  C1x C    10.2200  -16.3800
            32  C1y C     8.9600  -15.6800
            33  N1x N     8.9600  -14.2800
            34  C1y C    10.1500  -13.5800
            35  C1x C    11.4100  -14.2800
            36  C1a C    10.1500  -12.1800
            37  C1a C     7.7700  -16.3800
            38  N1a N    23.4500  -11.4800
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   29  35 1
            39   34  36 1 #Down
            40   32  37 1 #Down
            41   18  38 1
///
ENTRY       D11347                      Drug
NAME        Molibresib besylate (USAN)
FORMULA     C22H22ClN5O2. C6H6O3S
EXACT_MASS  581.15
MOL_WEIGHT  582.0704
REMARK      Chemical structure group: DG02993
EFFICACY    Antineoplastic
TARGET      BRD4 [HSA:23476] [KO:K11722]
DBLINKS     CAS: 1895049-20-3
            PubChem: 384585325
ATOM        40
            1   C2y C    17.1797  -16.4785
            2   C8y C    16.3383  -15.3566
            3   C8y C    16.6889  -14.0242
            4   N4y N    17.9510  -13.3230
            5   N2x N    18.5821  -16.4785
            6   C8y C    19.1431  -14.0242
            7   C1y C    19.4236  -15.4267
            8   C8y C    16.4785  -17.7407
            9   C8x C    17.1797  -18.9327
            10  C8x C    15.0761  -17.7407
            11  C8x C    14.3749  -18.9327
            12  C8y C    15.0761  -20.1949
            13  C8x C    16.4785  -20.1949
            14  N5x N    20.1248  -13.0426
            15  N5x N    19.5638  -11.7804
            16  C8y C    18.1614  -11.9907
            17  C1a C    17.1797  -11.0090
            18  X   Cl   14.3749  -21.3870
            19  C1b C    20.8260  -15.7773
            20  C5a C    22.0181  -15.0761
            21  N1b N    23.2101  -15.7773
            22  O5a O    22.0181  -13.6736
            23  C8x C    15.7072  -13.0426
            24  C8x C    14.3749  -13.3932
            25  C8y C    14.0242  -14.7255
            26  C8x C    15.0059  -15.7072
            27  O2a O    12.6218  -15.1462
            28  C1a C    11.6401  -14.1645
            29  C1b C    24.4723  -15.0761
            30  C1a C    25.6644  -15.7773
            31  C8x C    24.2200  -21.3500
            32  C8x C    24.2200  -22.7500
            33  C8x C    25.4324  -23.4500
            34  C8x C    26.6449  -22.7500
            35  C8x C    26.6449  -21.3500
            36  C8y C    25.4324  -20.6500
            37  S4a S    25.4324  -19.2502
            38  O1d O    24.0324  -19.2502
            39  O1d O    26.8324  -19.2502
            40  O1d O    25.4324  -17.8502
BOND        43
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15    6  14 2
            16   14  15 1
            17   15  16 2
            18    4  16 1
            19   16  17 1
            20   12  18 1
            21    7  19 1 #Down
            22   19  20 1
            23   20  21 1
            24   20  22 2
            25    3  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29    2  26 1
            30   25  27 1
            31   27  28 1
            32   21  29 1
            33   29  30 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
            40   36  37 1
            41   37  38 2
            42   37  39 2
            43   37  40 1
///
ENTRY       D11348                      Drug
NAME        Reltecimod sodium (USAN)
FORMULA     C46H72N10O15S. Na
EXACT_MASS  1059.4797
MOL_WEIGHT  1060.1766
REMARK      Chemical structure group: DG02994
EFFICACY    Anti-infective, Immunomodulator
TARGET      CD28 [HSA:940] [KO:K06470]
DBLINKS     CAS: 1943755-99-4
            PubChem: 384585326
ATOM        73
            1   N1a N     3.0686   -9.7633
            2   C1c C     4.2542  -10.4607
            3   C1a C     5.4397   -9.7633
            4   C5a C     4.2542  -11.8554
            5   N1b N     5.4397  -12.5527
            6   O5a O     3.0686  -12.5527
            7   C1c C     5.4397  -13.9475
            8   C1b C     4.2542  -14.6448
            9   C5a C     6.6252  -14.6448
            10  O1a O     3.0686  -13.9475
            11  O5a O     7.8107  -13.9475
            12  N1y N     6.6252  -16.0395
            13  C1x C     5.5094  -16.9461
            14  C1x C     5.9278  -18.2711
            15  C1x C     7.3923  -18.2711
            16  C1y C     7.8107  -16.9461
            17  C5a C     8.9962  -16.1790
            18  N1b N    10.1817  -16.9461
            19  O5a O     8.9962  -14.7843
            20  C1c C    11.4370  -16.2487
            21  C5a C    12.6225  -16.9461
            22  N1b N    13.8080  -16.2487
            23  O5a O    12.6225  -18.3408
            24  C1b C    11.3672  -14.7843
            25  C1b C    12.6922  -14.0869
            26  S2a S    12.6922  -12.6922
            27  C1a C    13.8777  -11.9948
            28  C1c C    14.9935  -16.9461
            29  C5a C    16.1790  -16.2487
            30  N1b N    17.4343  -16.9461
            31  O5a O    16.1790  -14.7843
            32  C1b C    14.9935  -18.3408
            33  C1c C    16.1790  -19.0382
            34  C1a C    17.3645  -18.3408
            35  C1a C    16.1790  -20.4329
            36  C1c C    18.6198  -16.2487
            37  C5a C    19.8053  -16.9461
            38  C1c C    18.6198  -14.8540
            39  C1a C    19.8053  -14.2264
            40  C1a C    17.3645  -14.1567
            41  N1b N    20.9908  -16.3185
            42  O5a O    19.8053  -18.4106
            43  C1c C    22.1763  -17.0158
            44  C5a C    23.3618  -16.3185
            45  C1a C    22.1763  -18.4106
            46  N1b N    24.6171  -17.0158
            47  O5a O    23.3618  -14.8540
            48  C1c C    25.8026  -16.3185
            49  C1b C    26.9881  -17.0158
            50  C8y C    26.9881  -18.4106
            51  C8x C    25.8026  -19.1777
            52  C8x C    25.8026  -20.5724
            53  C8y C    26.9881  -21.2697
            54  C8x C    28.2433  -20.5724
            55  C8x C    28.2433  -19.1777
            56  O1a O    26.9881  -22.6645
            57  C5a C    25.8026  -14.9238
            58  N1b N    26.9881  -14.2961
            59  O5a O    24.6171  -14.2264
            60  C1c C    28.2433  -14.9935
            61  C5a C    29.4288  -14.2961
            62  C1b C    28.2433  -16.4580
            63  C6a C    29.4288  -17.1553
            64  O6a O    30.6144  -16.4580
            65  O6a O    29.4288  -18.5500
            66  N1b N    30.6144  -14.9935
            67  O5a O    29.4288  -12.9014
            68  C1c C    31.7999  -14.3659
            69  C6a C    32.9854  -15.0632
            70  O6a O    34.2406  -14.3659
            71  O6a O    32.9854  -16.4580
            72  C1a C    31.7999  -12.9014
            73  Z   Na   32.2700  -22.0500
BOND        73
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Down
            4     4   5 1
            5     4   6 2
            6     7   5 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   12  16 1
            17   17  18 1
            18   16  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1 #Up
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   22  28 1
            29   28  29 1
            30   29  30 1
            31   29  31 2
            32   28  32 1 #Down
            33   32  33 1
            34   33  34 1
            35   33  35 1
            36   30  36 1
            37   36  37 1
            38   36  38 1 #Up
            39   38  39 1
            40   38  40 1
            41   37  41 1
            42   37  42 2
            43   41  43 1
            44   43  44 1
            45   43  45 1 #Down
            46   44  46 1
            47   44  47 2
            48   46  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 2
            52   51  52 1
            53   52  53 2
            54   53  54 1
            55   54  55 2
            56   50  55 1
            57   53  56 1
            58   48  57 1 #Down
            59   57  58 1
            60   57  59 2
            61   58  60 1
            62   60  61 1
            63   60  62 1 #Down
            64   62  63 1
            65   63  64 1
            66   63  65 2
            67   61  66 1
            68   61  67 2
            69   66  68 1
            70   68  69 1
            71   69  70 1
            72   69  71 2
            73   68  72 1 #Down
///
ENTRY       D11349                      Drug
NAME        Gefapixant (USAN/INN)
FORMULA     C14H19N5O4S
EXACT_MASS  353.1158
MOL_WEIGHT  353.3968
REMARK      ATC code: R05DB29
            Chemical structure group: DG03083
            Product (DG03083): D11693<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antitussive
COMMENT     Treatment of inflammatory, visceral, neuropathic and cancer pain and respiratory symptoms, including cough
TARGET      P2RX3 [HSA:5024] [KO:K05217]
DBLINKS     CAS: 1015787-98-0
            PubChem: 384585327
            PDB-CCD: AF9
ATOM        24
            1   C8x C    15.8900  -17.9900
            2   C8y C    15.8900  -19.3900
            3   C8y C    14.7000  -20.0900
            4   C8x C    13.4400  -19.3900
            5   C8y C    13.4400  -17.9900
            6   C8y C    14.7000  -17.2900
            7   O2a O    17.0800  -20.0900
            8   C8y C    18.2700  -19.3900
            9   C8x C    18.2700  -17.9900
            10  N5x N    19.5300  -17.2900
            11  C8y C    20.7200  -17.9900
            12  N5x N    20.7200  -19.3900
            13  C8y C    19.5300  -20.0900
            14  N1a N    21.9100  -17.2900
            15  S4a S    14.7000  -15.8900
            16  O2a O    12.2500  -17.2900
            17  C1a C    11.0600  -17.9900
            18  C1c C    14.7000  -21.4900
            19  C1a C    15.8900  -22.1900
            20  C1a C    13.5100  -22.1900
            21  O3c O    13.3000  -15.8900
            22  O3c O    16.1000  -15.8900
            23  N1a N    14.7000  -14.4900
            24  N1a N    19.5472  -21.4899
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16    6  15 1
            17    5  16 1
            18   16  17 1
            19    3  18 1
            20   18  19 1
            21   18  20 1
            22   15  21 2
            23   15  22 2
            24   15  23 1
            25   13  24 1
///
ENTRY       D11350                      Drug
NAME        Relatlimab (USAN)
FORMULA     C6472H9922N1710O2024S38
EXACT_MASS  145197.5424
MOL_WEIGHT  145286.7437
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Product (mixture): D12334<US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody
TARGET      LAG3 (CD223) [HSA:3902] [KO:K06565]
DBLINKS     CAS: 1673516-98-7
            PubChem: 384585328
///
ENTRY       D11351                      Drug
NAME        Opigolix (USAN/INN)
FORMULA     C25H19F3N4O5S
EXACT_MASS  544.1028
MOL_WEIGHT  544.5024
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
COMMENT     Treatment of endometriosis
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 912587-25-8
            PubChem: 384585329
ATOM        38
            1   C5a C    16.4500  -20.9300
            2   C2c C    17.6624  -21.6300
            3   C5a C    18.8579  -20.9396
            4   O5a O    15.2376  -21.6300
            5   C8y C    16.4500  -19.5300
            6   C8x C    17.6624  -18.8300
            7   C8y C    17.6624  -17.4300
            8   C8x C    16.4500  -16.7300
            9   C8x C    15.2376  -17.4300
            10  C8y C    15.2376  -18.8300
            11  X   F    18.8579  -16.7396
            12  X   F    14.0421  -19.5204
            13  C8y C    17.6625  -23.0298
            14  C8y C    20.0453  -21.6251
            15  O5a O    18.8580  -19.5303
            16  C8x C    20.0454  -23.0298
            17  C8x C    21.2579  -23.7297
            18  C8y C    22.4703  -23.0296
            19  C8y C    22.4701  -21.6249
            20  C8x C    21.2576  -20.9250
            21  X   F    23.6828  -23.7294
            22  S4a S    23.6802  -20.9261
            23  N1b N    24.8791  -21.6183
            24  C2c C    26.0646  -20.9338
            25  C1c C    27.2569  -21.6222
            26  N2a N    26.0647  -19.5302
            27  C1a C    28.4458  -20.9358
            28  O1a O    27.2570  -23.0297
            29  O3c O    24.3802  -19.7137
            30  O3c O    22.6902  -19.9362
            31  N4x N    16.5153  -23.8636
            32  C8y C    16.9538  -25.2124
            33  C8y C    18.3720  -25.2122
            34  N4x N    18.8101  -23.8633
            35  C8x C    16.2540  -26.4250
            36  C8x C    16.9542  -27.6373
            37  C8x C    18.3724  -27.6371
            38  C8x C    19.0722  -26.4245
BOND        41
            1     1   2 1
            2     2   3 1
            3     1   4 2
            4     1   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    7  11 1
            12   10  12 1
            13    2  13 2
            14    3  14 1
            15    3  15 2
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   14  20 1
            22   18  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   25  27 1
            29   25  28 1 #Up
            30   22  29 2
            31   22  30 2
            32   13  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   13  34 1
            37   32  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   33  38 2
///
ENTRY       D11352                      Drug
NAME        Pemetrexed tromethamine (USAN)
FORMULA     C20H21N5O6. (C4H11NO3)2. 2H2O
EXACT_MASS  705.3181
MOL_WEIGHT  705.7113
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01978  Folic acid analog
REMARK      Chemical structure group: DG00682
            Product (DG00682): D07472<US> D03828<US> D06503<JP/US> D10596<JP/US> D11352<US>
EFFICACY    Antineoplastic, Antimetabolite
TARGET      TYMS [HSA:7298] [KO:K00560]
            DHFR [HSA:1719 200895] [KO:K00287]
            GART [HSA:2618] [KO:K11787]
INTERACTION  
DBLINKS     CAS: 1851348-04-3
            PubChem: 384585330
ATOM        49
            1   C8x C    17.4055  -17.1274
            2   C8y C    17.4055  -15.8046
            3   C8x C    18.5890  -15.0388
            4   C8x C    19.8422  -15.8046
            5   C8y C    19.8422  -17.1274
            6   C8x C    18.5890  -17.8932
            7   C1b C    16.2219  -15.0388
            8   C1b C    14.8992  -15.8046
            9   C8y C    13.7156  -15.0388
            10  C8y C    12.3928  -14.6211
            11  C8y C    12.3928  -13.2286
            12  N4x N    13.7156  -12.8109
            13  C8x C    14.5511  -13.9248
            14  C8y C    11.2093  -15.3173
            15  N5x N    10.0257  -14.5514
            16  C8y C    10.0257  -13.2286
            17  N4x N    11.2093  -12.4628
            18  N1a N     8.9118  -12.4628
            19  C5a C    21.0258  -17.8932
            20  N1b N    22.2789  -17.1274
            21  C1c C    23.4625  -17.8932
            22  C1b C    24.6460  -17.1274
            23  C1b C    25.8992  -17.8932
            24  C6a C    27.0827  -17.1274
            25  O6a O    28.3359  -17.8932
            26  O5a O    21.0258  -19.2856
            27  C6a C    23.4625  -19.2856
            28  O6a O    24.6460  -19.9818
            29  O6a O    22.2789  -19.9818
            30  O6a O    27.0827  -15.8046
            31  O5x O    11.2093  -16.6400
            32  C1b C    33.6000  -17.2200
            33  C1d C    34.8124  -17.9200
            34  O1a O    32.3876  -17.9200
            35  C1b C    36.0079  -17.2296
            36  O1a O    37.1953  -17.9151
            37  C1b C    34.8124  -19.3200
            38  N1a N    34.8124  -16.5200
            39  O1a O    36.0080  -20.0103
            40  O0  O    33.1100  -12.7400
            41  O0  O    35.9100  -12.6700
            42  C1b C    33.6000  -17.2200
            43  C1d C    34.8124  -17.9200
            44  C1b C    36.0079  -17.2296
            45  O1a O    37.1953  -17.9151
            46  C1b C    34.8124  -19.3200
            47  O1a O    36.0080  -20.0103
            48  N1a N    34.8124  -16.5200
            49  O1a O    32.3876  -17.9200
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   11  17 1
            20   16  18 1
            21    5  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  26 2
            29   21  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   24  30 2
            33   14  31 2
            34   32  33 1
            35   32  34 1
            36   33  35 1
            37   35  36 1
            38   33  37 1
            39   33  38 1
            40   37  39 1
            41   42  43 1
            42   42  49 1
            43   43  44 1
            44   44  45 1
            45   43  46 1
            46   43  48 1
            47   46  47 1
BRACKET     1    30.8700  -21.0000   30.8700  -15.5400
            1    38.5700  -15.5400   38.5700  -21.0000
            1  2
  ORIGINAL  1   32  33  35  36  37  39  38  34
  REPEAT    1   42  43  44  45  46  47  48  49
///
ENTRY       D11353                      Drug
NAME        Ripretinib (USAN);
            Qinlock (TN)
FORMULA     C24H21BrFN5O2
EXACT_MASS  509.0863
MOL_WEIGHT  510.3582
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      ATC code: L01EX19
            Product: D11353<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Gastrotintestinal stromal tumor [DS:H01591]
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
            PDGFRA [HSA:5156] [KO:K04363]
INTERACTION  
DBLINKS     CAS: 1442472-39-0
            PubChem: 384585331
ATOM        33
            1   C8x C    22.9600  -15.9600
            2   C8x C    22.9600  -17.3600
            3   C8x C    21.7700  -18.0600
            4   C8y C    20.5100  -17.3600
            5   C8x C    20.5100  -15.9600
            6   C8x C    21.7700  -15.2600
            7   N1b N    19.3200  -18.0600
            8   C5a C    18.1300  -17.3600
            9   N1b N    16.9400  -18.0600
            10  O5a O    18.1300  -15.9600
            11  C8y C    15.7500  -17.3600
            12  C8x C    14.5600  -18.0600
            13  C8y C    13.3000  -17.3600
            14  C8y C    13.3000  -15.9600
            15  C8x C    14.4900  -15.2600
            16  C8y C    15.7500  -15.9600
            17  C8y C    12.1100  -18.0600
            18  C8y C    12.1100  -19.4600
            19  N4y N    10.8500  -20.1600
            20  C8y C     9.6600  -19.4600
            21  C8y C     9.6600  -18.0600
            22  C8x C    10.8500  -17.3600
            23  C8x C     8.4700  -20.1600
            24  C8y C     7.2100  -19.4600
            25  N5x N     7.2100  -18.0600
            26  C8x C     8.4700  -17.3600
            27  N1b N     6.0200  -20.1600
            28  C1a C     4.8300  -19.4600
            29  C1b C    10.8500  -21.5600
            30  C1a C    12.0400  -22.2600
            31  O5x O    13.3000  -20.1600
            32  X   Br   12.1100  -15.2600
            33  X   F    16.9400  -15.2600
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 2
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
            30   24  27 1
            31   27  28 1
            32   19  29 1
            33   29  30 1
            34   18  31 2
            35   14  32 1
            36   16  33 1
///
ENTRY       D11354                      Drug
NAME        Nemiralisib succinate (USAN)
FORMULA     (C26H28N6O)2. C4H6O4
EXACT_MASS  998.4915
MOL_WEIGHT  999.1683
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG02995
EFFICACY    Antiasthmatic, Anti-inflammatory, Phosphatidylinositol 3-kinase inhibitor
COMMENT     Treatment of COPD and asthma
TARGET      PIK3CD [HSA:5293] [KO:K00922]
DBLINKS     CAS: 1364799-98-3
            PubChem: 384585332
ATOM        74
            1   C8y C    18.3392  -16.5893
            2   C8y C    18.3392  -17.9892
            3   C8x C    17.1493  -18.6892
            4   C8y C    15.8893  -17.9892
            5   C8x C    15.8893  -16.5893
            6   C8y C    17.1493  -15.8893
            7   C8x C    19.6692  -16.1693
            8   N5x N    20.5091  -17.2893
            9   N4x N    19.6692  -18.4092
            10  C8y C    14.6994  -18.6892
            11  C8y C    14.6994  -20.0891
            12  C8y C    13.4394  -20.7891
            13  C8x C    12.2495  -20.0891
            14  C8x C    12.2495  -18.6892
            15  C8x C    13.4394  -17.9892
            16  C8x C    15.7493  -20.9991
            17  C8x C    15.1893  -22.3290
            18  N4x N    13.7894  -22.1890
            19  C8y C    17.1493  -14.4894
            20  O2x O    18.2692  -13.6494
            21  C8y C    17.8492  -12.3895
            22  C8x C    16.4493  -12.3895
            23  N5x N    16.0293  -13.6494
            24  C1b C    18.6892  -11.2695
            25  N1y N    20.0891  -11.2695
            26  C1x C    20.7891  -12.4595
            27  C1x C    22.1890  -12.4595
            28  N1y N    22.8890  -11.2695
            29  C1x C    22.1890  -10.0096
            30  C1x C    20.7891  -10.0096
            31  C1c C    24.2890  -11.2695
            32  C1a C    24.9889  -10.0796
            33  C1a C    24.9889  -12.4595
            34  C6a C    32.6200  -16.6600
            35  C1b C    33.8324  -17.3600
            36  O6a O    31.4076  -17.3600
            37  O6a O    32.6200  -15.2600
            38  C1b C    35.0279  -16.6696
            39  C6a C    36.2153  -17.3551
            40  O6a O    37.4065  -16.6671
            41  O6a O    36.2155  -18.7598
            42  C8y C    18.3392  -16.5893
            43  C8y C    18.3392  -17.9892
            44  C8x C    17.1493  -18.6892
            45  C8y C    15.8893  -17.9892
            46  C8x C    15.8893  -16.5893
            47  C8y C    17.1493  -15.8893
            48  C8y C    17.1493  -14.4894
            49  O2x O    18.2692  -13.6494
            50  C8y C    17.8492  -12.3895
            51  C8x C    16.4493  -12.3895
            52  N5x N    16.0293  -13.6494
            53  C1b C    18.6892  -11.2695
            54  N1y N    20.0891  -11.2695
            55  C1x C    20.7891  -12.4595
            56  C1x C    22.1890  -12.4595
            57  N1y N    22.8890  -11.2695
            58  C1x C    22.1890  -10.0096
            59  C1x C    20.7891  -10.0096
            60  C1c C    24.2890  -11.2695
            61  C1a C    24.9889  -10.0796
            62  C1a C    24.9889  -12.4595
            63  C8y C    14.6994  -18.6892
            64  C8y C    14.6994  -20.0891
            65  C8y C    13.4394  -20.7891
            66  C8x C    12.2495  -20.0891
            67  C8x C    12.2495  -18.6892
            68  C8x C    13.4394  -17.9892
            69  N4x N    13.7894  -22.1890
            70  C8x C    15.1893  -22.3290
            71  C8x C    15.7493  -20.9991
            72  N4x N    19.6692  -18.4092
            73  N5x N    20.5091  -17.2893
            74  C8x C    19.6692  -16.1693
BOND        83
            1    34  35 1
            2    34  36 1
            3    34  37 2
            4    35  38 1
            5    38  39 1
            6    39  40 1
            7    39  41 2
            8     1   2 2
            9     2   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    1   6 1
            14    1   7 1
            15    7   8 2
            16    8   9 1
            17    2   9 1
            18    4  10 1
            19   10  11 2
            20   11  12 1
            21   12  13 2
            22   13  14 1
            23   14  15 2
            24   10  15 1
            25   11  16 1
            26   16  17 2
            27   17  18 1
            28   12  18 1
            29    6  19 1
            30   19  20 1
            31   20  21 1
            32   21  22 2
            33   22  23 1
            34   19  23 2
            35   21  24 1
            36   24  25 1
            37   25  26 1
            38   26  27 1
            39   27  28 1
            40   28  29 1
            41   29  30 1
            42   25  30 1
            43   28  31 1
            44   31  32 1
            45   31  33 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   42  47 1
            52   42  74 1
            53   74  73 2
            54   73  72 1
            55   43  72 1
            56   45  63 1
            57   63  64 2
            58   64  65 1
            59   65  66 2
            60   66  67 1
            61   67  68 2
            62   63  68 1
            63   64  71 1
            64   71  70 2
            65   70  69 1
            66   65  69 1
            67   47  48 1
            68   48  49 1
            69   49  50 1
            70   50  51 2
            71   51  52 1
            72   48  52 2
            73   50  53 1
            74   53  54 1
            75   54  55 1
            76   55  56 1
            77   56  57 1
            78   57  58 1
            79   58  59 1
            80   54  59 1
            81   57  60 1
            82   60  61 1
            83   60  62 1
BRACKET     1    11.3400  -23.6600   11.3400   -8.3300
            1    27.3700   -8.3300   27.3700  -23.6600
            1  2
  ORIGINAL  1    1   2   3   4   5   6  19  20  21  22  23  24  25  26  27  28
            1   29  30  31  32  33  10  11  12  13  14  15  18  17  16   9   8
            1    7
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            1   74
///
ENTRY       D11355                      Drug
NAME        Elezanumab (USAN/INN)
FORMULA     C6348H9820N1684O2016S46
EXACT_MASS  143370.4816
MOL_WEIGHT  143458.9576
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYTFT SHGISWVRQA PGQGLDWMGW ISPYSGNTNY
            AQKLQGRVTM TTDTSTSTAY MELSSLRSED TAVYYCARVG SGPYYYMDVW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPEAAGG
            PSVFLFPPKP KDQLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV LHEALHNHYT QKSLSLSPGK
            (Light chain)
            QSALTQPRSV SGSPGQSVTI SCTGTSSSVG DSIYVSWYQQ HPGKAPKLML YDVTKRPSGV
            PDRFSGSKSG NTASLTISGL QAEDEADYYC YSYAGTDTLF GGGTKVTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L22-L90, L137-L196, L'22-L'90,  L'137-L'196)
  TYPE      Peptide
EFFICACY    Neuroprotectant, Anti-repulsive guidance molecule RGMa antibody
COMMENT     Monoclonal antibody
            Treatment of spinal cord injury and multiple sclerosis
TARGET      RGMA [HSA:56963] [KO:K23096]
DBLINKS     CAS: 1791416-49-3
            PubChem: 384585333
///
ENTRY       D11356                      Drug
NAME        Ensartinib hydrochloride (USAN)
FORMULA     C26H27Cl2FN6O3. 2HCl
EXACT_MASS  632.1039
MOL_WEIGHT  634.3573
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03136  ALK inhibitor
REMARK      Chemical structure group: DG02996
EFFICACY    Antineoplastic, Anaplastic lymphoma kinase (ALK) inhibitor
TARGET      ALK (CD246) [HSA:238] [KO:K05119]
INTERACTION  
DBLINKS     PubChem: 384585334
ATOM        40
            1   C8x C    28.2983  -16.8809
            2   C8x C    28.2983  -18.2818
            3   C8y C    27.1076  -18.9823
            4   C8y C    25.8467  -18.2818
            5   C8y C    25.8467  -16.8809
            6   C8y C    27.1076  -16.1805
            7   X   Cl   27.1076  -14.7796
            8   X   F    27.1076  -20.3832
            9   X   Cl   24.6560  -18.9823
            10  C1c C    24.6560  -16.1805
            11  C1a C    23.4652  -16.8809
            12  O2a O    24.6560  -14.7796
            13  C8y C    23.4652  -14.0791
            14  C8x C    22.2744  -14.7796
            15  C8y C    21.0136  -14.0791
            16  N5x N    21.0136  -12.6782
            17  N5x N    22.2044  -11.9778
            18  C8y C    23.4652  -12.6782
            19  C5a C    19.8228  -14.7796
            20  O5a O    19.8228  -16.1805
            21  N1b N    18.6321  -14.0791
            22  C8y C    17.4413  -14.7796
            23  C8x C    17.4413  -16.1805
            24  C8x C    16.1805  -16.8809
            25  C8y C    14.9897  -16.1805
            26  C8x C    14.9897  -14.7796
            27  C8x C    16.1805  -14.0791
            28  C5a C    13.7989  -16.8809
            29  N1y N    12.6082  -16.1805
            30  O5a O    13.7989  -18.2818
            31  C1x C    11.4174  -16.8809
            32  C1y C    10.1566  -16.1805
            33  N1x N    10.1566  -14.7796
            34  C1y C    11.3474  -14.0791
            35  C1x C    12.6082  -14.7796
            36  C1a C    11.3474  -12.6782
            37  C1a C     8.9658  -16.8809
            38  N1a N    24.6560  -11.9778
            39  X   Cl   30.3800  -15.4000
            40  X   Cl   30.3800  -17.0100
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   29  35 1
            39   34  36 1 #Down
            40   32  37 1 #Down
            41   18  38 1
///
ENTRY       D11357                      Drug
NAME        Bleselumab (USAN/INN)
FORMULA     C6412H9906O2018S38N1690
EXACT_MASS  144085.3862
MOL_WEIGHT  144173.8442
SEQUENCE    (Heavy chain)
            QLQLQESGPG LLKPSETLSL TCTVSGGSIS SPGYYGGWIR QPPGKGLEWI GSIYKSGSTY
            HNPSLKSRVT ISVDTSKNQF SLKLSSVTAA DTAVYYCTRP VVRYFGWFDP WGQGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEFEGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDQLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLGK
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRASQGIS SALAWYQQKP GKAPKLLIYD ASNLESGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ FNSYPTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H97, H135-L213, H148-H204, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'97, H'135-L'213, H'148-H'204, H'262-H'322, H'368-H'426, L23-L88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
EFFICACY    Immunosuppressant, Anti-CD40 antibody
COMMENT     Monoclonal antibody
            Preventing organ transplant rejection
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 1453067-91-8
            PubChem: 384585335
///
ENTRY       D11358                      Drug
NAME        Tagraxofusp (USAN/INN);
            Tagraxofusp-erzs;
            Elzonris (TN)
FORMULA     C2553H4026N692O798S16
EXACT_MASS  57659.1258
MOL_WEIGHT  57694.4811
SEQUENCE    MGADDVVDSS KSFVMENFSS YHGTKPGYVD SIQKGIQKPK SGTQGNYDDD WKGFYSTDNK
            YDAAGYSVDN ENPLSGKAGG VVKVTYPGLT KVLALKVDNA ETIKKELGLS LTEPLMEQVG
            TEEFIKRFGD GASRVVLSLP FAEGSSSVEY INNWEQAKAL SVELEINFET RGKRGQDAMY
            EYMAQACAGN RVRRSVGSSL SCINLDWDVI RDKTKTKIES LKEHGPIKNK MSESPNKTVS
            EEKAKQYLEE FHQTALEHPE LSELKTVTGT NPVFAGANYA AWAVNVAQVI DSETADNLEK
            TTAALSILPG IGSVMGIADG AVHHNTEEIV AQSIALSSLM VAQAIPLVGE LVDIGFAAYN
            FVESIINLFQ VVHNSYNRPA YSPGHKTRPH MAPMTQTTSL KTSWVNCSNM IDEIITHLKQ
            PPLPLLDFNN LNGEDQDILM ENNLRRPNLE AFNRAVKSLQ NASAIESILK NLLPCLPLAT
            AAPTRHPIHI KDGDWNEFRR KLTFYLKTLE NAQAQQTTLS LAIF
            (Disulfide bridge: 187-202, 407-475)
  TYPE      Peptide
REMARK      ATC code: L01XX67
            Product: D11358<US>
EFFICACY    Antineoplastic, Immunotoxin
COMMENT     Diphteria toxin fusion protein with peptide and interleukin 3
            Treatment of blastic plasmacytoid dendritic cell neoplasm (CD123-directed)
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
INTERACTION  
DBLINKS     CAS: 2055491-00-2
            PubChem: 384585336
///
ENTRY       D11359                      Drug
NAME        Dasiglucagon (USAN);
            Zegalogue (TN)
FORMULA     C152H222N38O50
EXACT_MASS  3379.5997
MOL_WEIGHT  3381.6137
SEQUENCE    HSQGTFTSDY SKYLDXARAE EFVKWLEST
  TYPE      Peptide
REMARK      Chemical structure group: DG03173
            Product (DG03173): D12314<US>
EFFICACY    Antidiabetic, Antihypoglycemia, Glucagon receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     Glucagon analogue
            Treatment of hypoglycemia in type 1 and type 2 diabetes patients
TARGET      GCGR [HSA:2642] [KO:K04583]
DBLINKS     CAS: 1544300-84-6
            PubChem: 384585337
///
ENTRY       D11360                      Drug
NAME        Tirzepatide (JAN/USAN);
            Mounjaro (TN)
FORMULA     C225H348N48O68
EXACT_MASS  4810.5249
MOL_WEIGHT  4813.4514
SEQUENCE    YXEGTFTSDY SIXLDKIAQK AFVQWLIAGG PSSGAPPPS
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      Product: D11360<US>
EFFICACY    Antidiabetic, Gastric inhibitory polypeptide receptor agonist, Glucagon-like peptide 1 (GLP-1) receptor agonist
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
COMMENT     Treatment of type 2 diabetes
TARGET      GIPR [HSA:2696] [KO:K04580]
            GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 2023788-19-2
            PubChem: 384585338
///
ENTRY       D11361                      Drug
NAME        Adavosertib (USAN)
FORMULA     C27H32N8O2
EXACT_MASS  500.2648
MOL_WEIGHT  500.5954
EFFICACY    Antineoplastic, WEE1 tyrosine kinase inhibitor
TARGET      WEE1 [HSA:7465] [KO:K06632]
DBLINKS     CAS: 955365-80-7
            PubChem: 384585339
            PDB-CCD: 8X7
ATOM        37
            1   C8y C    21.5397  -16.5749
            2   C8y C    21.5397  -17.9735
            3   C8x C    20.3509  -18.6727
            4   N5x N    19.0922  -17.9735
            5   C8y C    19.0922  -16.5749
            6   N5x N    20.3509  -15.8756
            7   C8y C    22.8699  -18.4056
            8   N4y N    23.6919  -17.2742
            9   N4y N    22.8699  -16.1427
            10  O5x O    23.2982  -19.7239
            11  C1b C    25.1061  -17.2742
            12  C2b C    25.8054  -18.4853
            13  C2a C    27.2037  -18.4853
            14  C8y C    23.2982  -14.8245
            15  N5x N    24.6559  -14.5359
            16  C8y C    25.0881  -13.2057
            17  C8x C    24.1524  -12.1664
            18  C8x C    22.7946  -12.4550
            19  C8x C    22.3624  -13.7850
            20  C1d C    26.4706  -12.9117
            21  C1a C    27.4350  -13.9828
            22  C1a C    26.8983  -11.5966
            23  O1a O    27.8215  -12.5498
            24  N1b N    17.8869  -15.8656
            25  C8y C    16.6784  -16.5502
            26  C8x C    15.4594  -15.8326
            27  C8x C    14.2423  -16.5216
            28  C8y C    14.3003  -17.9201
            29  C8x C    15.4495  -18.6378
            30  C8x C    16.6665  -17.9488
            31  N1y N    13.0745  -18.6340
            32  C1x C    11.8504  -17.9336
            33  C1x C    10.6419  -18.6376
            34  N1y N    10.6474  -20.0361
            35  C1x C    11.8715  -20.7365
            36  C1x C    13.0800  -20.0325
            37  C1a C     9.4421  -20.7381
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    1   9 1
            11    7  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   16  20 1
            23   20  21 1
            24   20  22 1
            25   20  23 1
            26    5  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1
            41   34  37 1
///
ENTRY       D11362                      Drug
NAME        Abivertinib maleate (USAN)
FORMULA     C26H26FN7O2. C4H4O4. 2H2O
EXACT_MASS  639.2453
MOL_WEIGHT  639.6315
REMARK      Chemical structure group: DG02997
EFFICACY    Antineoplastic
DBLINKS     CAS: 1822357-78-7
            PubChem: 384585340
ATOM        46
            1   C1x C    24.6867  -16.8541
            2   N1y N    24.6867  -15.4554
            3   C1x C    25.8756  -14.7561
            4   C1x C    27.1344  -15.4554
            5   N1y N    27.1344  -16.8541
            6   C1x C    25.8756  -17.5535
            7   C1a C    28.3233  -17.5535
            8   C8y C    23.4979  -14.7561
            9   C8y C    22.3090  -15.4554
            10  C8x C    21.0502  -14.7561
            11  C8y C    21.0502  -13.3574
            12  C8x C    22.2391  -12.6581
            13  C8x C    23.4979  -13.3574
            14  X   F    22.3090  -16.8541
            15  N1b N    19.8613  -12.6581
            16  C8y C    18.6724  -13.3574
            17  N5x N    18.6724  -14.7561
            18  C8y C    17.4136  -15.4554
            19  C8y C    16.2247  -14.7561
            20  C8y C    16.2247  -13.3574
            21  N5x N    17.4136  -12.6581
            22  N4x N    14.8960  -12.9378
            23  C8x C    14.0568  -14.0568
            24  C8x C    14.8960  -15.1757
            25  O2a O    17.4136  -16.8541
            26  C8y C    16.1548  -17.5535
            27  C8y C    13.7071  -17.5535
            28  C8x C    13.7071  -18.9522
            29  C8x C    14.8960  -19.6515
            30  C8x C    16.1548  -18.9522
            31  C8x C    14.8960  -16.8541
            32  N1b N    12.5182  -16.8541
            33  C5a C    11.3293  -17.5535
            34  C2b C    10.0705  -16.8541
            35  O5a O    11.3293  -18.9522
            36  C2a C     8.9516  -17.5535
            37  C2b C    33.1800  -14.3500
            38  C2b C    34.5800  -14.3500
            39  C6a C    35.2800  -15.5624
            40  C6a C    32.4800  -15.5624
            41  O6a O    31.0802  -15.5624
            42  O6a O    36.6798  -15.5624
            43  O6a O    34.5896  -16.7579
            44  O6a O    33.1704  -16.7579
            45  O0  O    33.1100  -19.7400
            46  O0  O    35.8400  -19.6700
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   18  25 1
            29   25  26 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  26 1
            34   26  31 2
            35   27  31 1
            36   27  32 1
            37   32  33 1
            38   33  34 1
            39   33  35 2
            40   34  36 2
            41   37  38 2
            42   38  39 1
            43   37  40 1
            44   40  41 1
            45   39  42 2
            46   39  43 1
            47   40  44 2
///
ENTRY       D11363                      Drug
NAME        Reldesemtiv (USAN)
FORMULA     C19H18F2N6O
EXACT_MASS  384.151
MOL_WEIGHT  384.3826
EFFICACY    Troponin activator
COMMENT     Treatment of muscle weakness and/or fatigue
TARGET      TNNC2 [HSA:7125] [KO:K12042]
            TNNI2 [HSA:7136] [KO:K12043]
            TNNT3 [HSA:7140] [KO:K12046]
DBLINKS     PubChem: 384585341
ATOM        28
            1   C8x C     8.6100  -13.7200
            2   C8x C     8.6100  -15.1200
            3   C8x C     9.8000  -15.8200
            4   C8y C    11.0600  -15.1200
            5   C8y C    11.0600  -13.7200
            6   N5x N     9.8000  -13.0200
            7   X   F    12.2500  -15.8200
            8   C1z C    12.2500  -13.0200
            9   C1b C    13.4400  -13.7200
            10  C1x C    13.2300  -12.0400
            11  C1y C    12.2500  -11.0600
            12  C1x C    11.2700  -12.0400
            13  N1b N    14.6581  -13.0299
            14  C8y C    15.8395  -13.7250
            15  N5x N    15.8280  -15.1200
            16  C8x C    17.0346  -15.8300
            17  C8y C    18.2528  -15.1400
            18  C8x C    18.2643  -13.7450
            19  N5x N    17.0577  -13.0350
            20  N4y N    19.4603  -15.8525
            21  C8x C    19.4682  -17.2200
            22  C8x C    20.7712  -17.6351
            23  C8y C    21.5686  -16.5241
            24  C8x C    20.7584  -15.4224
            25  C5a C    22.9767  -16.5161
            26  N1a N    23.6809  -17.7201
            27  O5a O    23.6639  -15.3098
            28  X   F    13.2399  -10.0701
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   5 1 #Down
            9     8   9 1 #Up
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   20  24 1
            28   23  25 1
            29   25  26 1
            30   25  27 2
            31   11  28 1 #Up
///
ENTRY       D11364                      Drug
NAME        Adafosbuvir (USAN)
FORMULA     C22H29FN3O10P
EXACT_MASS  545.1575
MOL_WEIGHT  545.4519
EFFICACY    Antiviral
COMMENT     Treatment of hepatitis C virus infection
TARGET      HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1613589-09-5
            PubChem: 384585342
ATOM        37
            1   C1z C    20.7295  -17.5781
            2   C1y C    21.1497  -18.9087
            3   C1z C    22.5504  -18.9087
            4   C1y C    22.9706  -17.5781
            5   O2x O    21.8500  -16.7377
            6   O2b O    18.3484  -17.7181
            7   C1b C    19.5390  -16.9478
            8   O1a O    20.3093  -20.0292
            9   C1a C    23.8810  -19.5390
            10  O1a O    22.2002  -20.1693
            11  N4y N    24.3012  -17.1579
            12  C8x C    25.4917  -17.9282
            13  C8x C    26.7523  -17.2279
            14  C8y C    26.7523  -15.8973
            15  N4x N    25.5618  -15.1270
            16  C8y C    24.3712  -15.8273
            17  O5x O    28.0129  -15.1970
            18  O5x O    23.1807  -15.0569
            19  X   F    19.5171  -18.2781
            20  C1a C     9.2443  -17.0178
            21  C1c C    10.4348  -17.7181
            22  O7a O    11.6253  -17.0178
            23  C7a C    12.8159  -17.7181
            24  C1c C    14.0064  -17.0178
            25  N1b N    15.1970  -17.7181
            26  C1a C    10.4348  -19.0488
            27  O6a O    12.8159  -19.0488
            28  C1a C    14.0064  -15.6172
            29  P1b P    16.9478  -17.0178
            30  O3b O    15.7572  -16.3175
            31  O2b O    18.1383  -16.3175
            32  C8y C    18.1383  -14.9169
            33  C8x C    19.3289  -14.2165
            34  C8x C    19.3289  -12.8859
            35  C8x C    18.1383  -12.1856
            36  C8x C    16.9478  -12.8859
            37  C8x C    16.9478  -14.2165
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     1   7 1 #Up
            8     2   8 1 #Down
            9     3   9 1 #Up
            10    3  10 1 #Down
            11    4  11 1 #Up
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 2
            19   16  18 2
            20    1  19 1 #Down
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  26 1
            27   23  27 2
            28   24  28 1 #Down
            29   29  30 2
            30   29  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   32  37 1
            38   29  25 1 #Up
            39   29   6 1 #Down
///
ENTRY       D11365                      Drug
NAME        Tapinarof (USAN);
            Vtama (TN)
FORMULA     C17H18O2
EXACT_MASS  254.1307
MOL_WEIGHT  254.3236
REMARK      Product: D11365<US>
EFFICACY    Anti-inflammatory, Aryl hydrocarbon receptor agonist
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     Treatment of atopic dermatitis and psoriasis
TARGET      AHR [HSA:196] [KO:K09093]
DBLINKS     CAS: 79338-84-4
            PubChem: 384585343
ATOM        19
            1   C8x C     8.5400  -17.9200
            2   C8x C     8.5400  -19.3200
            3   C8x C     9.7524  -20.0200
            4   C8x C    10.9649  -19.3200
            5   C8y C    10.9649  -17.9200
            6   C8x C     9.7524  -17.2200
            7   C2b C    12.1960  -17.2090
            8   C2b C    13.4012  -17.9047
            9   C8y C    14.5835  -17.2219
            10  C8x C    15.7775  -17.9112
            11  C8y C    16.9899  -17.2112
            12  C8y C    16.9899  -15.8112
            13  C8y C    15.7960  -15.1219
            14  C8x C    14.5835  -15.8219
            15  O1a O    15.7959  -13.7202
            16  O1a O    18.2212  -17.9222
            17  C1c C    18.2134  -15.1046
            18  C1a C    19.4224  -15.8025
            19  C1a C    18.2132  -13.7201
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   13  15 1
            17   11  16 1
            18   12  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       D11366                      Drug
NAME        Dostarlimab (USAN);
            Dostarlimab-gxly;
            Jemperli (TN)
FORMULA     C6420H9832N1680O2014S44
EXACT_MASS  144094.6292
MOL_WEIGHT  144183.6677
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYDMSWVRQA PGKGLEWVST ISGGGSYTYY
            QDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCASPY YAMDYWGQGT TVTVSSASTK
            GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF LGGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE QFNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS QEEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK SRWQEGNVFS
            CSVMHEALHN HYTQKSLSLS LGK
            (Light chain)
            DIQLTQSPSF LSAYVGDRVT ITCKASQDVG TAVAWYQQKP GKAPKLLIYW ASTLHTGVPS
            RFSGSGSGTE FTLTISSLQP EDFATYYCQH YSSYPWTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H130-L214, H143-H199, H222-H'222, H225-H'225, H257-H317, H363-H421, H'22-H'96, H'130-L'214, H'143-H'199, H'257-H'317, H'363-H'421, L23-L88, L134-L194, L'23-L'88, L'194-L'134)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      ATC code: L01FF07
            Product: D11366<US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
  DISEASE   Endometrial cancer [DS:H00026]
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
INTERACTION  
DBLINKS     CAS: 2022215-59-2
            PubChem: 384585344
///
ENTRY       D11367                      Drug
NAME        Pimodivir hydrochloride (USAN);
            Pimodivir hydrochloride hemihydrate
FORMULA     (C20H19F2N5O2)2. 2HCl. H2O
EXACT_MASS  888.2653
MOL_WEIGHT  889.7251
REMARK      Chemical structure group: DG02998
EFFICACY    Antiviral
COMMENT     Treatment of influenza A
TARGET      Influenza polymerase basic protein 2 [KO:K19388]
DBLINKS     CAS: 1777721-70-6
            PubChem: 384585345
ATOM        61
            1   C8x C    13.0459  -14.2318
            2   C8y C    13.0459  -15.6271
            3   C8x C    14.2318  -16.3247
            4   C8y C    15.4876  -15.6271
            5   C8y C    15.4876  -14.2318
            6   N5x N    14.2318  -13.5342
            7   X   F    11.8599  -16.3247
            8   C8y C    16.8131  -16.0457
            9   C8x C    17.6502  -14.9295
            10  N4x N    16.8131  -13.8133
            11  C8y C    18.0688  -16.8131
            12  N5x N    18.0688  -18.2083
            13  C8x C    19.2548  -18.9059
            14  C8y C    20.5105  -18.2083
            15  C8y C    20.5105  -16.8131
            16  N5x N    19.2548  -16.0457
            17  X   F    21.6965  -18.9059
            18  N1b N    21.6965  -16.0457
            19  C1y C    22.9522  -16.7433
            20  C1y C    22.9522  -18.2083
            21  C1x C    24.2079  -18.9059
            22  C1x C    25.3939  -18.1386
            23  C1y C    25.3939  -16.7433
            24  C1y C    24.1382  -16.0457
            25  C6a C    24.1382  -14.6504
            26  O6a O    22.9522  -13.9528
            27  O6a O    25.3939  -13.9528
            28  C1x C    23.9986  -16.9526
            29  C1x C    24.3474  -17.9990
            30  X   Cl   30.1700  -14.6300
            31  X   Cl   30.1700  -16.3100
            32  O0  O    30.6600  -18.3400
            33  C8x C    13.0459  -14.2318
            34  C8y C    13.0459  -15.6271
            35  C8x C    14.2318  -16.3247
            36  C8y C    15.4876  -15.6271
            37  C8y C    15.4876  -14.2318
            38  N5x N    14.2318  -13.5342
            39  N4x N    16.8131  -13.8133
            40  C8x C    17.6502  -14.9295
            41  C8y C    16.8131  -16.0457
            42  C8y C    18.0688  -16.8131
            43  N5x N    18.0688  -18.2083
            44  C8x C    19.2548  -18.9059
            45  C8y C    20.5105  -18.2083
            46  C8y C    20.5105  -16.8131
            47  N5x N    19.2548  -16.0457
            48  N1b N    21.6965  -16.0457
            49  C1y C    22.9522  -16.7433
            50  C1y C    22.9522  -18.2083
            51  C1x C    24.2079  -18.9059
            52  C1x C    25.3939  -18.1386
            53  C1y C    25.3939  -16.7433
            54  C1y C    24.1382  -16.0457
            55  C6a C    24.1382  -14.6504
            56  O6a O    22.9522  -13.9528
            57  O6a O    25.3939  -13.9528
            58  C1x C    23.9986  -16.9526
            59  C1x C    24.3474  -17.9990
            60  X   F    21.6965  -18.9059
            61  X   F    11.8599  -16.3247
BOND        66
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   11   8 1
            19   14  17 1
            20   15  18 1
            21   19  18 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   24  25 1 #Up
            29   25  26 2
            30   25  27 1
            31   23  28 1
            32   20  29 1
            33   29  28 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   33  38 1
            40   34  61 1
            41   36  41 1
            42   41  40 2
            43   40  39 1
            44   37  39 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   42  47 1
            51   42  41 1
            52   45  60 1
            53   46  48 1
            54   49  48 1 #Down
            55   49  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   49  54 1
            61   54  55 1 #Up
            62   55  56 2
            63   55  57 1
            64   53  58 1
            65   50  59 1
            66   59  58 1
BRACKET     1    11.2700  -19.9500   11.2700  -11.9700
            1    27.0900  -11.9700   27.0900  -19.9500
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8  11  12  13  14  15  16  18
            1   19  20  21  22  23  24  25  26  27  28  29  17   7
  REPEAT    1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61
///
ENTRY       D11368                      Drug
NAME        Mavelertinib (USAN/INN)
FORMULA     C18H22FN9O2
EXACT_MASS  415.188
MOL_WEIGHT  415.4248
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1776112-90-3
            PubChem: 384585346
ATOM        30
            1   N5x N    13.7571  -18.0632
            2   C8y C    14.9654  -18.7703
            3   N5x N    14.9684  -20.1510
            4   C8y C    13.7279  -20.8848
            5   C8y C    12.5196  -20.1777
            6   C8y C    12.5519  -18.7366
            7   N4y N    11.2022  -18.2712
            8   C8x C    10.3138  -19.3734
            9   N5x N    11.1434  -20.5889
            10  N1b N    13.7309  -22.2654
            11  N1y N    16.1762  -18.0975
            12  C1a C    10.8151  -16.9257
            13  C1x C    17.3292  -18.8916
            14  C1y C    18.4407  -18.0404
            15  C1y C    17.9747  -16.7202
            16  C1x C    16.5752  -16.7555
            17  X   F    19.7564  -18.4320
            18  N1b N    18.7846  -15.5442
            19  C8y C    12.5114  -22.9666
            20  C8x C    11.1828  -22.5791
            21  N4y N    10.4011  -23.7232
            22  N5x N    11.2476  -24.8202
            23  C8y C    12.5525  -24.3541
            24  C1a C     9.0304  -23.7630
            25  O2a O    13.6959  -25.1350
            26  C1a C    14.9792  -24.5182
            27  C5a C    20.1554  -15.5134
            28  O5a O    20.8957  -16.7311
            29  C2b C    20.8179  -14.3042
            30  C2a C    22.1900  -14.2730
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    4  10 1
            12    2  11 1
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1 #Down
            20   15  18 1 #Up
            21   10  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   21  24 1
            28   23  25 1
            29   25  26 1
            30   18  27 1
            31   27  28 2
            32   27  29 1
            33   29  30 2
///
ENTRY       D11369                      Drug
NAME        Rosmantuzumab (USAN)
FORMULA     C6456H9954N1714O2048S46
EXACT_MASS  145733.4596
MOL_WEIGHT  145823.359
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT DYSIHWVRQA PGQGLEWIGY IYPSNGDSGY
            NQKFKNRVTM TRDTSTSTAY MELSRLRSED TAVYYCATYF ANNFDYWGQG TTLTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQSVD YDGDSYMNWY QQKPGKAPKL LIYAASNLES
            GVPSRFSGSG SGTDFTLTIS PVQAEDFATY YCQQSNEDPL TFGAGTKLEL KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L218, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'218, H'261-H'321, H'367-H'425, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-RSPO3 protein antibody
COMMENT     Monoclonal antibody
TARGET      RSPO3 [HSA:84870] [KO:K23098]
DBLINKS     CAS: 1684393-04-1
            PubChem: 384585347
///
ENTRY       D11370                      Drug
NAME        Fosnetupitant chloride hydrochloride (JAN/USAN);
            Arokaris (TN)
FORMULA     C31H36F6N4O5P. HCl. Cl
EXACT_MASS  760.1783
MOL_WEIGHT  761.5195
CLASS       Gastrointestinal agent
             DG01762  Antiemetic
REMARK      Therapeutic category: 2391
            Chemical structure group: DG02843
            Product (DG02843): D11370<JP>
EFFICACY    Anti-emetic, Neurokinin NK1 antagonist
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
INTERACTION  
DBLINKS     CAS: 1643757-72-5
            PubChem: 384585348
ATOM        49
            1   C8y C    16.8734  -17.5035
            2   C8x C    16.8734  -16.1033
            3   C8y C    18.0637  -15.4031
            4   C8y C    19.2539  -16.1033
            5   C8x C    19.2539  -17.5035
            6   N5x N    18.0637  -18.2737
            7   C8y C    18.0637  -13.6528
            8   C8y C    16.8734  -12.9526
            9   C8x C    16.8734  -11.5523
            10  C8x C    18.0637  -10.8522
            11  C8x C    19.2539  -11.5523
            12  C8x C    19.2539  -12.9526
            13  N1y N    15.6832  -18.2737
            14  C1x C    15.6832  -19.6740
            15  C1x C    14.4929  -20.3741
            16  N2y N    13.3027  -19.6740 #+
            17  C1x C    13.3027  -18.2737
            18  C1x C    14.4929  -17.5035
            19  C1a C    15.6832  -13.6528
            20  N1c N    20.5842  -15.4031
            21  C5a C    21.7744  -16.1033
            22  C1a C    20.5842  -14.0729
            23  C1d C    22.8946  -15.4031
            24  O5a O    21.7744  -17.5035
            25  C8y C    24.0849  -16.1033
            26  C8x C    25.2751  -15.4031
            27  C8y C    26.4654  -16.1033
            28  C8x C    26.4654  -17.5035
            29  C8y C    25.2751  -18.2737
            30  C8x C    24.0849  -17.5035
            31  C1a C    21.7044  -14.7730
            32  C1a C    24.0849  -14.7030
            33  C1d C    25.2751  -19.6740
            34  C1d C    27.6556  -15.4031
            35  X   F    28.8458  -14.7030
            36  X   F    26.9555  -14.2129
            37  X   F    28.3557  -16.5934
            38  X   F    25.2751  -21.0043
            39  X   F    23.9449  -19.6740
            40  X   F    26.6754  -19.6740
            41  C1b C    12.0424  -20.3741
            42  C1a C    13.3027  -21.0743
            43  O2b O    10.8522  -19.6040
            44  P1b P     9.5919  -20.3041
            45  O1c O     8.4017  -21.0043
            46  O1c O     8.8918  -19.1139
            47  O1c O    10.2921  -21.5644
            48  X   Cl   11.1300  -16.8000 #-
            49  X   Cl   11.0600  -14.7700
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    8  19 1
            22    4  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   23  31 1
            35   23  32 1
            36   29  33 1
            37   27  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   33  38 1
            42   33  39 1
            43   33  40 1
            44   16  41 1
            45   16  42 1
            46   41  43 1
            47   43  44 1
            48   44  45 2
            49   44  46 1
            50   44  47 1
///
ENTRY       D11371                      Drug
NAME        Capivasertib (JAN/USAN)
FORMULA     C21H25ClN6O2
EXACT_MASS  428.1728
MOL_WEIGHT  428.9152
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1143532-39-1
            PubChem: 384585349
            PDB-CCD: 0XZ
ATOM        30
            1   N1y N    18.4100  -16.8000
            2   C1x C    18.4100  -18.2000
            3   C1x C    19.6224  -18.9000
            4   C1z C    20.8349  -18.2000
            5   C1x C    20.8349  -16.8000
            6   C1x C    19.6224  -16.1000
            7   N1a N    20.8349  -19.6000
            8   C5a C    22.0473  -17.5000
            9   N1b N    23.2618  -18.2012
            10  O5a O    22.0473  -16.1000
            11  C1c C    24.4583  -17.5102
            12  C8y C    17.1976  -16.1000
            13  N5x N    17.1976  -14.7002
            14  C8x C    15.9851  -14.0002
            15  N4x N    14.7727  -14.7002
            16  C8y C    14.7727  -16.1000
            17  C8y C    15.9851  -16.8000
            18  N5x N    13.7323  -17.0368
            19  C8x C    14.3017  -18.3158
            20  C8x C    15.6940  -18.1694
            21  C8y C    25.6451  -18.1954
            22  C8x C    25.6452  -19.5998
            23  C8x C    26.8577  -20.2997
            24  C8y C    28.0701  -19.5996
            25  C8x C    28.0700  -18.1952
            26  C8x C    26.8575  -17.4953
            27  X   Cl   29.2827  -20.2995
            28  C1b C    24.4584  -16.1003
            29  C1b C    25.6495  -15.4124
            30  O1a O    26.8345  -16.0965
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12    1  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   17  20 1
            23   11  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   11  28 1 #Up
            32   28  29 1
            33   29  30 1
///
ENTRY       D11372                      Drug
NAME        Duvortuxizumab (USAN)
FORMULA     C4850H7485N1305O1487S35
EXACT_MASS  108921.0425
MOL_WEIGHT  108988.4522
SEQUENCE    (A chain)
            ENVLTQSPAT LSVTPGEKAT ITCRASQSVS YMHWYQQKPG QAPRLLIYDA SNRASGVPSR
            FSGSGSGTDH TLTISSLEAE DAATYYCFQG SVYPFTFGQG TKLEIKGGGS GGGGEVQLVE
            SGGGLVQPGG SLRLSCAASG FTFSTYAMNW VRQAPGKGLE WVGRIRSKYN NYATYYADSV
            KGRFTISRDD SKNSLYLQMN SLKTEDTAVY YCVRHGNFGN SYVSWFAYWG QGTLVTVSSA
            STKGEVAACE KEVAALEKEV AALEKEVAAL EKGGGDKTHT CPPCPAPEAA GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ YNSTYRVVSV
            LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL
            WCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC
            SVMHEALHNH YTQKSLSLSP GK
            (B chain)
            QAVVTQEPSL TVSPGGTVTL TCRSSTGAVT TSNYANWVQQ KPGQAPRGLI GGTNKRAPWT
            PARFSGSLLG GKAALTITGA QAEDEADYYC ALWYSNLWVF GGGTKLTVLG GGGSGGGGQV
            TLRESGPALV KPTQTLTLTC TFSGFSLSTS GMGVGWIRQP PGKALEWLAH IWWDDDKRYN
            PALKSRLTIS KDTSKNQVFL TMTNMDPVDT ATYYCARMEL WSYYFDYWGQ GTTVTVSSAS
            TKGKVAACKE KVAALKEKVA ALKEKVAALK E
            (C chain)
            DKTHTCPPCP APEAAGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSREEMTK NQVSLSCAVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLVSKL TVDKSRWQQG NVFSCSVMHE ALHNRYTQKS LSLSPG
            (Disulfide bridge: A23-A87, A136-A212, A249-B248, A281-C6, A284-C9, A316-A376, A422-A481, B22-B90, B140-B215, C41-C101, C147-C205)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of B-cell malignancies
TARGET      CD19 [HSA:930] [KO:K06465]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 1831098-91-9
            PubChem: 384585350
///
ENTRY       D11373                      Drug
NAME        Birtamimab (USAN)
FORMULA     C6514H10066N1738O2026S44
EXACT_MASS  146462.5775
MOL_WEIGHT  146552.9128
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFN TYAMYWIRQA PGKGLEWVAR IRSKSNNYAI
            YYADSVKDRF TISRDDSKNS LYLQMNSLKT EDTAVYYCAR PYSDSFAYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DVVMTQSPLS LPVTPGEPAS ISCRSSQSLV HSTGNTYLHW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCSQSTHVP FTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H98, H146-H202, H222-L219, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'98, H'146-H'202, H'222-L'219, H263-H'323, H'369-H'427, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Immunostimulant
COMMENT     Monoclonal antibody
            Treatment of amyloidosis
DBLINKS     CAS: 1608108-91-3
            PubChem: 384585351
///
ENTRY       D11374                      Drug
NAME        Arimoclomol (USAN)
FORMULA     C14H20ClN3O3
EXACT_MASS  313.1193
MOL_WEIGHT  313.7799
REMARK      ATC code: N07XX17
            Chemical structure group: DG03022
EFFICACY    Protein synthesis stimulant
COMMENT     Treatment of Niemann Pick disease, type C
DBLINKS     CAS: 289893-25-0
            PubChem: 384585352
ATOM        21
            1   C8x C    20.0900  -14.7700
            2   N5y N    20.0900  -16.1700 #+
            3   C8x C    18.9000  -16.8700
            4   C8y C    17.6400  -16.1700
            5   C8x C    17.6400  -14.7700
            6   C8x C    18.9000  -14.0700
            7   O3a O    21.2800  -16.8700 #-
            8   C2c C    16.4500  -16.8700
            9   N2b N    15.2600  -16.1700
            10  X   Cl   16.4500  -18.2700
            11  O2a O    14.0700  -16.8700
            12  C1b C    12.8800  -16.1700
            13  C1c C    11.6900  -16.8700
            14  C1b C    10.5000  -16.1700
            15  O1a O    11.6900  -18.2700
            16  N1y N     9.3100  -16.8700
            17  C1x C     9.3100  -18.2700
            18  C1x C     8.0500  -18.9700
            19  C1x C     6.8600  -18.2700
            20  C1x C     6.8600  -16.8700
            21  C1x C     8.0500  -16.1700
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1 #Down
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
///
ENTRY       D11375                      Drug
NAME        Trastuzumab duocarmazine (USAN/INN)
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      ATC code: L01FD05
EFFICACY    Antineoplastic, Alkylating agent, Receptor tyrosine kinase inhibitor, Anti-HER2 antibody
COMMENT     Antibody-drug conjugate
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            DNA
INTERACTION  
DBLINKS     CAS: 1642152-40-6
            PubChem: 384585353
///
ENTRY       D11376                      Drug
NAME        Petesicatib (USAN)
FORMULA     C25H23F6N5O4S
EXACT_MASS  603.1375
MOL_WEIGHT  603.5366
EFFICACY    Cathepsin S inhibitor
COMMENT     Treatment of autoimmune diseases
TARGET      CTSS [HSA:1520] [KO:K01368]
DBLINKS     CAS: 1252637-35-6
            PubChem: 384585354
ATOM        41
            1   C8y C    14.4324  -15.3493
            2   C8x C    14.4324  -16.7510
            3   C8y C    15.6239  -17.4519
            4   C8y C    16.8854  -16.7510
            5   C8x C    16.8854  -15.3493
            6   C8x C    15.6239  -14.6484
            7   C8y C    13.2410  -14.6484
            8   C8x C    12.8205  -13.3168
            9   N5x N    11.4188  -13.3168
            10  N4y N    10.9281  -14.6484
            11  C8x C    12.1196  -15.4895
            12  C1a C     9.7367  -15.3493
            13  C1d C    15.6239  -18.8536
            14  X   F    14.3624  -19.5544
            15  X   F    16.8154  -19.5544
            16  X   F    15.6239  -20.2553
            17  S4a S    18.0769  -17.4519
            18  C1y C    19.3384  -16.7510
            19  O3c O    16.8854  -18.1527
            20  O3c O    19.3384  -18.1527
            21  C1x C    20.4598  -17.5920
            22  C1y C    21.5812  -16.8211
            23  N1y N    21.1607  -15.4194
            24  C1x C    19.7590  -15.4194
            25  C5a C    22.7726  -17.5220
            26  N1b N    23.9641  -16.8211
            27  O5a O    22.7726  -18.9237
            28  C1z C    25.1556  -17.5220
            29  C5a C    22.3521  -14.7185
            30  O5a O    23.5436  -15.4194
            31  C1z C    22.3521  -13.3168
            32  C1x C    21.6513  -12.1254
            33  C1x C    23.0530  -12.1254
            34  C1d C    20.9504  -13.3168
            35  X   F    20.2496  -12.1254
            36  X   F    20.2496  -14.5083
            37  X   F    19.5487  -13.3168
            38  C3b C    26.3470  -16.8211
            39  C1x C    24.4547  -18.7134
            40  C1x C    25.8564  -18.7134
            41  N3a N    27.5609  -16.1202
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    7  11 2
            13   10  12 1
            14    3  13 1
            15   13  14 1
            16   13  15 1
            17   13  16 1
            18    4  17 1
            19   18  17 1 #Up
            20   17  19 2
            21   17  20 2
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   18  24 1
            27   22  25 1 #Down
            28   25  26 1
            29   25  27 2
            30   26  28 1
            31   29  23 1
            32   29  30 2
            33   29  31 1
            34   32  33 1
            35   33  31 1
            36   31  32 1
            37   31  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
            41   28  38 1
            42   39  40 1
            43   40  28 1
            44   28  39 1
            45   38  41 3
///
ENTRY       D11377                      Drug
NAME        Cobolimab (USAN)
FORMULA     C6318H9768N1688O2000S46
EXACT_MASS  142758.1683
MOL_WEIGHT  142846.2601
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAAASGFTF SSYDMSWVRQ APGKGLDWVS TISGGGTYTY
            YQDSVKGRFT ISRDNSKNTL YLQMNSLRAE DTAVYYCASM DYWGQGTTVT VSSASTKGPS
            VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG PSVFLFPPKP
            KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN STYRVVSVLT
            VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE MTKNQVSLTC
            LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW QEGNVFSCSV
            MHEALHNHYT QKSLSLSLGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIR RYLNWYHQKP GKAPKLLIYG ASTLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFAVYYCQQ SHSAPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H97, H127-L214, H140-H196, H219-H'219, H222-H'222, H254-H314, H360-H418, H'22-H'97, H'127-L'214, H'140-H'196, H'254-H'314, H'360-H'418, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody
TARGET      HAVCR2 (CD366) [HSA:84868] [KO:K20414]
DBLINKS     CAS: 2022215-65-0
            PubChem: 384585355
///
ENTRY       D11378                      Drug
NAME        Edicotinib (USAN)
FORMULA     C27H35N5O2
EXACT_MASS  461.2791
MOL_WEIGHT  461.5991
REMARK      Chemical structure group: DG03000
EFFICACY    Anti-inflammatory, Antineoplastic, Macrophage colony-stimulating factor receptor antagonist
COMMENT     Treatment of autoimmune and malignant diseases where macrophages play an important causative role
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 1142363-52-7
            PubChem: 384585356
ATOM        34
            1   C1y C    22.1952  -17.5746
            2   C1x C    22.1952  -18.9750
            3   C1z C    23.3855  -19.6752
            4   O2x O    24.6458  -18.9750
            5   C1z C    24.6458  -17.5746
            6   C1x C    23.3855  -16.8745
            7   C1a C    23.3855  -21.0755
            8   C1a C    24.5758  -20.3753
            9   C1a C    25.8361  -16.8745
            10  C1a C    25.8361  -18.2748
            11  C8y C    21.0049  -16.8745
            12  C8x C    21.0049  -15.4741
            13  C8x C    19.7446  -14.7740
            14  C8y C    18.5543  -15.4741
            15  C8y C    18.5543  -16.8745
            16  N5x N    19.7446  -17.5746
            17  C2y C    17.3640  -17.5746
            18  C1x C    16.1737  -16.8745
            19  C1x C    14.9134  -17.5746
            20  C1z C    14.9134  -18.9750
            21  C1x C    16.1037  -19.6752
            22  C2x C    17.3640  -18.9750
            23  C1a C    13.7232  -19.6752
            24  C1a C    13.7232  -18.2748
            25  N1b N    17.3640  -14.7740
            26  C5a C    17.3640  -13.3736
            27  O5a O    18.5543  -12.6735
            28  C8y C    16.1737  -12.6735
            29  N4x N    15.7536  -11.3431
            30  C8x C    14.3533  -11.3431
            31  C8y C    13.8632  -12.6735
            32  N5x N    14.9835  -13.5137
            33  C3b C    12.6729  -13.3736
            34  N3a N    11.4602  -14.0738
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     5   9 1
            10    5  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 2
            25   20  23 1
            26   20  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 2
            36   31  33 1
            37   33  34 3
///
ENTRY       D11379                      Drug
NAME        Edicotinib hydrochloride (USAN)
FORMULA     C27H35N5O2. HCl
EXACT_MASS  497.2558
MOL_WEIGHT  498.06
REMARK      Chemical structure group: DG03000
EFFICACY    Anti-inflammatory, Antineoplastic, Macrophage colony-stimulating factor receptor antagonist
COMMENT     Treatment of autoimmune and malignant diseases where macrophages play an important causative role
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 1559069-92-9
            PubChem: 384585357
ATOM        35
            1   C1y C    22.2037  -17.5808
            2   C1x C    22.2037  -18.9817
            3   C1z C    23.3944  -19.6821
            4   O2x O    24.6552  -18.9817
            5   C1z C    24.6552  -17.5808
            6   C1x C    23.3944  -16.8804
            7   C1a C    23.3944  -21.0830
            8   C1a C    24.5851  -20.3825
            9   C1a C    25.8459  -16.8804
            10  C1a C    25.8459  -18.2812
            11  C8y C    21.0129  -16.8804
            12  C8x C    21.0129  -15.4795
            13  C8x C    19.7521  -14.7791
            14  C8y C    18.5614  -15.4795
            15  C8y C    18.5614  -16.8804
            16  N5x N    19.7521  -17.5808
            17  C2y C    17.3707  -17.5808
            18  C1x C    16.1799  -16.8804
            19  C1x C    14.9192  -17.5808
            20  C1z C    14.9192  -18.9817
            21  C1x C    16.1099  -19.6821
            22  C2x C    17.3707  -18.9817
            23  C1a C    13.7284  -19.6821
            24  C1a C    13.7284  -18.2812
            25  N1b N    17.3707  -14.7791
            26  C5a C    17.3707  -13.3782
            27  O5a O    18.5614  -12.6778
            28  C8y C    16.1799  -12.6778
            29  N4x N    15.7597  -11.3470
            30  C8x C    14.3588  -11.3470
            31  C8y C    13.8685  -12.6778
            32  N5x N    14.9892  -13.5183
            33  C3b C    12.6778  -13.3782
            34  N3a N    11.4871  -14.0787
            35  X   Cl   24.6400  -11.7600
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     3   8 1
            9     5   9 1
            10    5  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 2
            25   20  23 1
            26   20  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 2
            36   31  33 1
            37   33  34 3
///
ENTRY       D11380                      Drug
NAME        Nirsevimab (USAN);
            Nirsevimab (genetical recombination) (JAN)
FORMULA     C6494H10060N1708O2050S46
EXACT_MASS  146244.2605
MOL_WEIGHT  146334.5658
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVMV SCQASGGLLE DYIINWVRQA PGQGPEWMGG IIPVLGTVHY
            GPKFQGRVTI TADESTDTAY MELSSLRSED TAMYYCATET ALVVSETYLP HYFDNWGQGT
            LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKRVEPKSCD KTHTCPPCPA
            PELLGGPSVF LFPPKPKDTL YITREPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP
            REEQYNSTYR VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL
            PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT
            VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSAAVGDRVT ITCQASQDIV NYLNWYQQKP GKAPKLLIYV ASNLETGVPS
            RFSGSGSGTD FSLTISSLQP EDVATYYCQQ YDNLPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H153-H209, H229-L214, H235-H'235, H238-H'238, H270-H330, H376-H434, H'22-H'96, H'153-H'209, H'229-L'214, H'270-H'330, H'376-H'434, L23-L88, L'23-L'88, L134-L194, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Prevention of respiratory syncytial virus infection
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 1989556-22-0
            PubChem: 384585358
///
ENTRY       D11381                      Drug
NAME        Gedivumab (USAN)
FORMULA     C6542H10094N1742O2014S40
EXACT_MASS  146562.9817
MOL_WEIGHT  146653.2088
SEQUENCE    (Heavy chain)
            EVQLVESGGG VVQPGKSLRL SCAASGLTFS SYAVHWVRQA PGKGLEWVTL ISYDGANQYY
            ADSVKGRFTI SRDNSKNTVY LQMNSLRPED TAVYYCAVPG PVFGIFPPWS YFDNWGQGIL
            VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THTCPPCPAP
            ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSREEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            EIVLTQSPAT LSVSPGERAT LSCRASQVIS HNLAWYQQKP GQAPRLLIYG ASTRASGIPA
            RFSGSGSGTD YTLTITSLQS EDFAVYYCQH YSNWPPRLTF GGGTKVEIKR TVAAPSVFIF
            PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN SQESVTEQDS KDSTYSLSST
            LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGEC
            (Disulfide bridge: H22-H96, H152-H208, H228-L216, H234-H'234, H237-H'237, H269-H329, H375-H'433, H'22-H'96, H'152-H'208, H'228-L'216, H'269-H'329, H'375-H'433, L23-L88, L136-L196, L'23-L'88, L'136-L'196)
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of severe influenza-A infection
TARGET      Influenza A virus hemagglutinin [KO:K19251]
DBLINKS     CAS: 1807954-17-1
            PubChem: 384585359
///
ENTRY       D11382            Mixture   Drug
NAME        Darunavir, cobicistat, emtricitabine and tenofovir alafenamide;
            Symtuza (TN)
COMPONENT   (Darunavir [DR:D03656] | Darunavir ethanolate [DR:D06478]), Cobicistat [DR:D09881], Emtricitabine [DR:D01199], (Tenofovir alafenamide [DR:D10428] | Tenofovir alafenamide fumarate [DR:D10605])
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR22
            Product: D11382<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV protease [KO:K22599]
            HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 384585360
///
ENTRY       D11383                      Drug
NAME        Blarcamesine (USAN)
FORMULA     C19H23NO
EXACT_MASS  281.178
MOL_WEIGHT  281.392
REMARK      Chemical structure group: DG03048
EFFICACY    Anti-amnesic, Muscarinic/sigma receptor agonist
COMMENT     Treatment of Rett syndrome
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            SIGMAR1 [HSA:10280] [KO:K20719]
DBLINKS     CAS: 195615-83-9
            PubChem: 384585361
ATOM        21
            1   C1z C    15.9600  -16.1000
            2   C8y C    17.1500  -16.8000
            3   C8y C    14.7700  -16.8000
            4   C8x C    13.5800  -16.1000
            5   C8x C    12.3200  -16.8000
            6   C8x C    12.3200  -18.2000
            7   C8x C    13.5100  -18.9000
            8   C8x C    14.7700  -18.2000
            9   C8x C    17.1500  -18.2000
            10  C8x C    18.4100  -18.9000
            11  C8x C    19.6000  -18.2000
            12  C8x C    19.6000  -16.8000
            13  C8x C    18.4100  -16.1000
            14  C1x C    15.2600  -13.9300
            15  C1y C    14.8400  -15.1900
            16  O2x O    17.0800  -15.2600
            17  C1x C    16.6600  -13.9300
            18  C1b C    13.4958  -15.5814
            19  N1c N    12.5063  -14.6340
            20  C1a C    11.1851  -15.0190
            21  C1a C    12.8412  -13.2650
BOND        23
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     2   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    2  13 1
            15   14  15 1
            16   15   1 1
            17    1  16 1
            18   16  17 1
            19   14  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D11384                      Drug
NAME        Hydromethylthionine mesylate (USAN)
FORMULA     C16H19N3S. (CH4SO3)2
EXACT_MASS  477.1062
MOL_WEIGHT  477.6185
REMARK      Chemical structure group: DG03014
EFFICACY    Tau protein inhibitor
COMMENT     Treatment of Alzheimer's disease (AD)
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 1236208-20-0
            PubChem: 384585362
ATOM        30
            1   C8y C    17.4592  -14.6621
            2   C8y C    17.4592  -16.0651
            3   S2x S    18.6518  -16.7667
            4   C8y C    19.9145  -16.0651
            5   C8y C    19.9145  -14.6621
            6   N5x N    18.6518  -13.9605
            7   C8x C    21.1071  -16.7667
            8   C8y C    22.2997  -16.0651
            9   C8x C    22.2997  -14.6621
            10  C8x C    21.1071  -13.9605
            11  C8x C    16.2666  -13.9605
            12  C8x C    15.0038  -14.6621
            13  C8y C    15.0038  -16.0651
            14  C8x C    16.2666  -16.7667
            15  N1c N    23.4923  -16.7667
            16  C1a C    24.6849  -16.0651
            17  C1a C    23.4923  -18.1697
            18  N1c N    13.8112  -16.7667
            19  C1a C    12.6186  -16.0651
            20  C1a C    13.8112  -18.1697
            21  S4a S    30.1700  -16.7300
            22  C1a C    28.7700  -16.7300
            23  O1d O    31.5700  -16.7300
            24  O1d O    30.1700  -15.3300
            25  O1d O    30.1700  -18.1300
            26  S4a S    30.1700  -16.7300
            27  C1a C    28.7700  -16.7300
            28  O1d O    31.5700  -16.7300
            29  O1d O    30.1700  -15.3300
            30  O1d O    30.1700  -18.1300
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    8  15 1
            18   15  16 1
            19   15  17 1
            20   13  18 1
            21   18  19 1
            22   18  20 1
            23   21  22 1
            24   21  23 1
            25   21  24 2
            26   21  25 2
            27   26  27 1
            28   26  28 1
            29   26  29 2
            30   26  30 2
BRACKET     1    27.0900  -19.0400   27.0900  -14.2100
            1    32.7600  -14.2100   32.7600  -19.0400
            1  2
  ORIGINAL  1   21  22  23  24  25
  REPEAT    1   26  27  28  29  30
///
ENTRY       D11385                      Drug
NAME        Inarigivir soproxil (USAN)
FORMULA     C25H34N7O13PS
EXACT_MASS  703.1673
MOL_WEIGHT  703.6153
EFFICACY    Antiviral
COMMENT     Treatment of viral infections
TARGET      RARRES3 (DDX58, RIG1) [HSA:5920] [KO:K23266]
            NOD2 [HSA:64127] [KO:K10165]
DBLINKS     CAS: 942123-43-5
            PubChem: 384585363
ATOM        47
            1   C1y C    14.9800  -15.8200
            2   O2b O    16.1924  -16.5200
            3   P1b P    17.3879  -15.8296
            4   O2b O    18.5753  -16.5151
            5   C1b C    19.7665  -15.8271
            6   C1y C    20.9560  -16.5138
            7   S2a S    17.3880  -14.4203
            8   O3b O    16.1504  -15.1150
            9   C1b C    18.5794  -13.7322
            10  O7a O    19.7645  -14.4164
            11  C7a C    20.9569  -13.7277
            12  C1y C    21.3709  -17.8488
            13  C1x C    22.7740  -17.8666
            14  C1y C    23.2245  -16.5377
            15  O2x O    22.0999  -15.6986
            16  O1a O    20.5257  -18.9816
            17  N4y N    24.5805  -16.1164
            18  C8x C    25.6879  -16.9428
            19  N5x N    26.8161  -16.1450
            20  C8y C    26.4060  -14.8255
            21  C8y C    25.0243  -14.8078
            22  C8y C    27.1214  -13.6221
            23  N5x N    26.4370  -12.4008
            24  C8x C    25.0554  -12.3831
            25  N5x N    24.3399  -13.5865
            26  N1a N    28.4900  -13.6402
            27  O6a O    22.1458  -14.4141
            28  O7a O    20.9569  -12.3203
            29  C1c C    22.1491  -11.6317
            30  C1a C    23.3347  -12.3161
            31  C1a C    22.1492  -10.2203
            32  C1y C    14.5705  -14.4812
            33  C1y C    13.1707  -14.4570
            34  O2x O    12.7151  -15.7808
            35  C1y C    13.8333  -16.6232
            36  C1b C    13.8803  -17.9891
            37  O1a O    15.1005  -18.6389
            38  O2a O    15.4048  -13.3736
            39  C1a C    16.7892  -13.4034
            40  N4y N    12.3771  -13.3269
            41  C8x C    13.0844  -12.0843
            42  C8x C    12.3769  -10.8762
            43  C8y C    10.9769  -10.8848
            44  N4x N    10.2697  -12.1274
            45  C8y C    10.9771  -13.2655
            46  O5x O    10.2583  -14.4936
            47  O5x O    10.2574   -9.6570
BOND        51
            1     1   2 1 #Down
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   5 1 #Up
            6     3   7 1
            7     3   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    6  15 1
            16   12  16 1 #Down
            17   14  17 1 #Up
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 1
            22   17  21 1
            23   20  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 2
            28   22  26 1
            29   11  27 2
            30   11  28 1
            31   28  29 1
            32   29  30 1
            33   29  31 1
            34    1  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38    1  35 1
            39   35  36 1 #Up
            40   36  37 1
            41   32  38 1 #Down
            42   38  39 1
            43   33  40 1 #Up
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  45 1
            50   45  46 2
            51   43  47 2
///
ENTRY       D11386                      Drug
NAME        Tisagenlecleucel-T (USAN);
            Tisagenlecleucel (INN);
            Kymriah (TN)
REMARK      ATC code: L01XX71
            Product: D11386<US>
EFFICACY    Antineoplastic, Anti-CD19 CAR-T cell
  DISEASE   B-cell acute lymphoblastic leukemia [DS:H00001]
COMMENT     Cellular therapy product (CAR-T cell therapy)
TARGET      CD19 [HSA:930] [KO:K06465]
INTERACTION  
DBLINKS     CAS: 1823078-37-0
            PubChem: 384585364
///
ENTRY       D11387            Mixture   Drug
NAME        Memantine and donepezil;
            Namzaric (TN)
COMPONENT   (Memantine hydrochloride [DR:D04905] | Memantine [DR:D08174]), (Donepezil hydrochloride [DR:D00670] | Donepezil [DR:D07869])
CLASS       Neuropsychiatric agent
             DG01968  Antidementia agent
REMARK      Product: D11387<US>
EFFICACY    Dementia therapeutic agent
  DISEASE   Dementia of the Alzheimer's type [DS:H00056]
DBLINKS     PubChem: 384585365
///
ENTRY       D11388            Mixture   Drug
NAME        Nebivolol and valsartan;
            Byvalson (TN)
COMPONENT   (Nebivolol hydrochloride [DR:D06622] | Nebivolol [DR:D05127]), Valsartan [DR:D00400]
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09DX05
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 384585366
///
ENTRY       D11389            Mixture   Drug
NAME        Dutasteride and tamsulosin;
            Jalyn (TN)
COMPONENT   Dutasteride [DR:D03820], (Tamsulosin hydrochloride [DR:D01024] | Tamsulosin [DR:D08560])
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: G04CA52
            Product: D11389<US>
EFFICACY    Prostatic hyperplasia treatment
COMMENT     Dutasteride is metabolized by the CYP3A4 and CYP3A5. 
            Tamsulosin is metabolized by the CYP3A4 and CYP2D6.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     PubChem: 384585367
///
ENTRY       D11390            Mixture   Drug
NAME        Daunorubicin and cytarabine;
            Vyxeos (TN)
COMPONENT   Daunorubicin [DR:D07776], Cytarabine [DR:D00168]
REMARK      ATC code: L01XY01
            Product: D11390<US>
EFFICACY    Antineoplastic
  DISEASE   Acute myeloid leukemia [DS:H00003]
INTERACTION  
DBLINKS     PubChem: 384585368
///
ENTRY       D11391                      Drug
NAME        Tenofovir disoproxil maleate
FORMULA     C19H30N5O10P. C4H4O4
EXACT_MASS  635.184
MOL_WEIGHT  635.5149
CLASS       Antiviral
             DG01890  Nucleoside reverse transcriptase inhibitor (NRTI)
             DG03107  Anti-HIV agent
              DG01656  HIV reverse transcriptase inhibitor
REMARK      ATC code: J05AF07
            Chemical structure group: DG01223
            Product (DG01223): D01982<JP/US> D10605<JP/US>
            Product (mixture): D11395<US> D11396<US>
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HBV reverse transcriptase [KO:K21037]
            HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     CAS: 1276030-80-8
            PubChem: 384585369
ATOM        43
            1   C8y C    24.1342  -15.3190
            2   C8y C    24.1342  -13.8501
            3   N4y N    22.8051  -15.7387
            4   N5x N    25.3933  -15.9486
            5   N5x N    22.8051  -13.4304
            6   C8y C    25.3933  -13.2205
            7   C8x C    21.9657  -14.6195
            8   C8x C    26.5824  -15.3190
            9   N5x N    26.5824  -13.8501
            10  N1a N    25.3933  -11.8915
            11  C1b C    22.8051  -17.1377
            12  C1c C    21.6160  -17.8372
            13  O2a O    20.4268  -17.1377
            14  C1b C    19.1677  -17.8372
            15  P1b P    17.9786  -17.1377
            16  O2b O    16.7894  -16.4382
            17  O2b O    17.2791  -18.3269
            18  O3b O    18.6781  -15.9486
            19  C1b C    16.7894  -15.0392
            20  C1b C    17.2791  -19.7259
            21  O7a O    15.5303  -14.3397
            22  C7a C    14.3412  -15.0392
            23  O7a O    13.1520  -14.3397
            24  C1c C    11.8929  -15.0392
            25  C1a C    10.7038  -14.3397
            26  O7a O    16.0200  -20.4953
            27  C7a C    14.8308  -19.7958
            28  O7a O    13.6417  -20.4953
            29  C1c C    12.3826  -19.7958
            30  C1a C    11.1934  -20.4953
            31  O6a O    14.3412  -16.4382
            32  C1a C    11.8929  -16.4382
            33  O6a O    14.8308  -18.3968
            34  C1a C    12.3826  -18.3968
            35  C1a C    21.6160  -19.2362
            36  C2b C    28.7700  -18.0600
            37  C2b C    30.1700  -18.0600
            38  C6a C    30.8700  -19.2724
            39  C6a C    28.0700  -19.2724
            40  O6a O    26.6702  -19.2724
            41  O6a O    28.7604  -20.4679
            42  O6a O    32.2698  -19.2724
            43  O6a O    30.1796  -20.4679
BOND        43
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 2
            20   16  19 1
            21   17  20 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   22  31 2
            33   24  32 1
            34   27  33 2
            35   29  34 1
            36   12  35 1 #Up
            37   36  37 2
            38   37  38 1
            39   36  39 1
            40   39  40 1
            41   39  41 2
            42   38  42 2
            43   38  43 1
///
ENTRY       D11392            Mixture   Drug
NAME        Efavirenz, lamivudine and tenofovir disoproxil fumarate;
            Symfi (TN)
COMPONENT   Efavirenz [DR:D00896], Lamivudine [DR:D00353], Tenofovir disoproxil fumarate [DR:D01982]
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      ATC code: J05AR11
            Product: D11392<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 384585370
///
ENTRY       D11393            Mixture   Drug
NAME        Rituximab and hyaluronidase;
            Rituxan hycela (TN)
COMPONENT   Rituximab [DR:D02994], Hyaluronidase (human recombinant) [DR:D06604]
REMARK      Product: D11393<US>
EFFICACY    Antineoplastic
  DISEASE   Follicular lymphoma [DS:H01613]
            Diffuse large B-cell lymphoma [DS:H02434]
            Chronic lymphocytic leukemia [DS:H00005]
DBLINKS     PubChem: 384585371
///
ENTRY       D11394                      Drug
NAME        Sodium levofolinate;
            Levoleucovorin disodium;
            Khapzory (TN)
FORMULA     C20H21N7O7. 2Na
EXACT_MASS  517.1298
MOL_WEIGHT  517.403
REMARK      ATC code: V03AF10
            Chemical structure group: DG03003
            Product (DG03003): D04715<US> D11394<US> D11555<JP/US>
EFFICACY    Antidote (antifolate), Antineoplastic (enhancer)
  DISEASE   Osteosarcoma [DS:H00036]
            Colorectal cancer [DS:H00020]
COMMENT     Levoleucovorin counteracts the therapeutic and toxic effects of folic acid antagonists
            Levoleucovorin enhances the therapeutic and toxic effects of fluorouracil
DBLINKS     CAS: 1141892-29-6
            PubChem: 384585372
ATOM        36
            1   C1c C    24.1808  -14.7732
            2   C1b C    25.3655  -15.4701
            3   C6a C    24.1808  -13.3796
            4   C8y C     9.6867  -19.0239
            5   N5x N     9.6867  -17.5606
            6   C8y C    10.8713  -16.8638
            7   C8y C    12.0559  -17.5606
            8   C8y C    12.0559  -19.0239
            9   N4x N    10.8713  -19.7208
            10  N1y N    13.3102  -16.8638
            11  C1y C    14.4948  -17.5606
            12  C1x C    14.4948  -19.0239
            13  N1x N    13.3102  -19.7208
            14  O5x O    10.8713  -15.4701
            15  C4a C    13.3102  -15.4701
            16  O4a O    14.4948  -14.7732
            17  N1a N     8.4324  -19.7208
            18  C1b C    15.6794  -16.8638
            19  N1b N    16.8641  -17.5606
            20  C8y C    18.0487  -16.8638
            21  C8x C    18.0487  -15.4701
            22  C8x C    19.3727  -14.7732
            23  C8y C    20.5573  -15.4701
            24  C8x C    20.5573  -16.8638
            25  C8x C    19.3727  -17.5606
            26  C5a C    21.8116  -14.7732
            27  N1b N    22.9962  -15.4701
            28  O5a O    21.8116  -13.3796
            29  O6a O    25.3655  -12.6827 #-
            30  O6a O    22.9265  -12.6827
            31  C1b C    26.5501  -14.7732
            32  C6a C    27.7347  -15.4701
            33  O6a O    28.9193  -14.7732 #-
            34  O6a O    27.7347  -16.8638
            35  Z   Na   28.4900  -13.2300 #+
            36  Z   Na   26.8800  -11.6200 #+
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     4   9 1
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14    6  14 2
            15   10  15 1
            16   15  16 2
            17    4  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   26  27 1
            29   26  28 2
            30    1  27 1
            31    3  29 1
            32    3  30 2
            33    2  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
///
ENTRY       D11395            Mixture   Drug
NAME        Lamivudine and tenofovir disoproxil;
            Cimduo (TN);
            Temixys (TN)
COMPONENT   Lamivudine [DR:D00353], (Tenofovir disoproxil fumarate [DR:D01982] | Tenofovir disoproxil phosphate [DR:D10834] | Tenofovir disoproxil maleate [DR:D11391])
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      ATC code: J05AR12
            Product: D11395<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
INTERACTION  
DBLINKS     PubChem: 384585373
///
ENTRY       D11396            Mixture   Drug
NAME        Doravirine, lamivudine and tenofovir disoproxil;
            Delstrigo (TN)
COMPONENT   Doravirine [DR:D10624], Lamivudine [DR:D00353], (Tenofovir disoproxil fumarate [DR:D01982] | Tenofovir disoproxil phosphate [DR:D10834] | Tenofovir disoproxil maleate [DR:D11391])
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: J05AR24
            Product: D11396<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Doravirine is metabolized by CYP3A.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     PubChem: 384585374
///
ENTRY       D11397                      Drug
NAME        Darvadstrocel (INN);
            Alofisel (TN)
REMARK      ATC code: L04AX08
EFFICACY    Anti-inflammatory
COMMENT     Cellular therapy product
            Treatment of complex perianal fistulas in adult patients with Crohn's disease (a disease causing inflammation of the gut)
INTERACTION  
DBLINKS     PubChem: 384585375
///
ENTRY       D11398                      Drug
NAME        Frovocimab (USAN)
FORMULA     C6506H10062N1718O2036S46
EXACT_MASS  146306.378
MOL_WEIGHT  146396.7855
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFPFS KLGMVWVRQA PGKGLEWVST ISSGGGYTYY
            PDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCAREG ISFQGGTYTY VMDYWGQGTL
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEAA
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS
            RWQEGNVFSC SVMHEALHNH YTQKSLSLSL G
            (Light chain)
            1DIVMTQSPLS LPVTPGEPAS ISCRSSKSLL HRNGITYSYW YLQKPGQSPQ LLIYQLSNLA
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCYQNLELP LTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H139-L219, H152-H208, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'139-L'219, H'152-H'208, H'266-H'326, H'372-H'430, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG03128  Anti-PCSK9 antibody and siRNA
EFFICACY    Antihyperlipidemic, Anti-PCSK9 antibody
COMMENT     Monoclonal antibody
            Treatment of hypercholesterolemia
TARGET      PCSK9 [HSA:255738] [KO:K13050]
DBLINKS     CAS: 1643672-70-1
            PubChem: 384585376
///
ENTRY       D11399                      Drug
NAME        Leronlimab (USAN/INN)
FORMULA     C6534H10036N1720O2040S42
EXACT_MASS  146580.2721
MOL_WEIGHT  146670.6296
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGYTFS NYWIGWVRQA PGKGLEWIGD IYPGGNYIRN
            NEKFKDKTTL SADTSKNTAY LQMNSLKTED TAVYYCGSSF GSNYVFAWFT YWGQGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT KTYTCNVDHK PSNTKVDKRV ESKYGPPCPS CPAPEFLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK AKGQPREPQV YTLPPSQEEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ
            EGNVFSCSVM HEALHNHYTQ KSLSLSLGK
            (Light chain)
            DIVMTQSPLS LPVTPGEPAS ISCRSSQRLL SSYGHTYLHW YLQKPGQSPQ LLIYEVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCSQSTHVP LTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H-136-L219, H149-H205, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'136-L'219, H'149-H'205, H'263-H'323, H'369-H'427, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Antiviral, Anti-CCR5 antibody
COMMENT     Monoclonal antibody
            Treatment of HIV infection
TARGET      CCR5 (CD195) [HSA:1234] [KO:K04180]
DBLINKS     CAS: 674782-26-4
            PubChem: 384585377
///
ENTRY       D11400                      Drug
NAME        Abrocitinib (JAN/USAN);
            Cibinqo (TN)
FORMULA     C14H21N5O2S
EXACT_MASS  323.1416
MOL_WEIGHT  323.4138
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
REMARK      Therapeutic category: 4490
            ATC code: D11AH08
            Product: D11400<JP/US>
EFFICACY    Anti-inflammatory, Janus kinase (JAK) inhibitor
  DISEASE   Atopic dermatitis [DS:H01358]
COMMENT     Treatment of atopic dermatitis
TARGET      JAK1 [HSA:3716] [KO:K11217]
METABOLISM  Enzyme: CYP2C19 [HSA:1557], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1622902-68-4
            PubChem: 384585378
            PDB-CCD: D7D
ATOM        22
            1   C8y C    12.9500  -16.9400
            2   C8y C    12.9500  -18.3400
            3   N5x N    11.7600  -19.0400
            4   C8x C    10.5000  -18.3400
            5   N5x N    10.5000  -16.9400
            6   C8y C    11.7600  -16.2400
            7   N4x N    14.2815  -18.7726
            8   C8x C    15.1044  -17.6400
            9   C8x C    14.2815  -16.5074
            10  N1c N    11.7772  -14.8401
            11  C1a C    12.9851  -14.1624
            12  C1y C    10.5608  -14.1176
            13  C1x C    10.2211  -12.7842
            14  C1y C     8.8877  -13.1238
            15  C1x C     9.2273  -14.4573
            16  N1b N     7.6710  -12.4015
            17  S4a S     6.4772  -13.0717
            18  C1b C     5.3056  -12.3762
            19  O3c O     5.7772  -14.2841
            20  O3c O     7.1772  -14.2841
            21  C1b C     4.0900  -13.0587
            22  C1a C     2.8784  -12.3392
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    1   9 1
            11    6  10 1
            12   10  11 1
            13   12  10 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  15 1
            18   14  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   17  20 2
            23   18  21 1
            24   21  22 1
///
ENTRY       D11401                      Drug
NAME        Serdexmethylphenidate chloride (USAN)
FORMULA     C25H30N3O8. Cl
EXACT_MASS  535.1721
MOL_WEIGHT  535.974
REMARK      Product (mixture): D11989<US>
EFFICACY    Stimulant (central)
COMMENT     Treatment of attention deficit hyperactivity disorder (ADHD)
DBLINKS     CAS: 1996626-30-2
            PubChem: 384585379
ATOM        37
            1   C1c C    10.2200  -22.8900
            2   C1y C     8.1900  -21.8400
            3   C7a C    11.4800  -22.2600
            4   C1x C     6.9300  -22.5400
            5   N1y N     8.1900  -20.4400
            6   O7a O    11.4800  -20.8600
            7   O6a O    12.6700  -22.9600
            8   C1x C     5.7400  -21.8400
            9   C1x C     6.9300  -19.7400
            10  C1a C    12.6700  -20.1600
            11  C1x C     5.7400  -20.4400
            12  C8y C    10.2200  -24.2900
            13  C8x C     9.0300  -24.9900
            14  C8x C    11.4100  -25.0600
            15  C8x C     9.0300  -26.3900
            16  C8x C    11.4100  -26.4600
            17  C8x C    10.2200  -27.0900
            18  C7a C     9.3800  -19.7400
            19  O6a O    10.5700  -20.4400
            20  O7a O     9.3800  -18.3400
            21  C1b C    10.5700  -17.6400
            22  N5y N    10.5700  -16.2400 #+
            23  C8x C    11.7600  -15.5400
            24  C8y C    11.7600  -14.1400
            25  C8x C    10.5700  -13.4400
            26  C8x C     9.3800  -14.1400
            27  C8x C     9.3800  -15.5400
            28  C5a C    12.9500  -13.4400
            29  O5a O    14.1400  -14.1400
            30  N1b N    12.9500  -12.0400
            31  C1c C    14.1400  -11.3400
            32  C1b C    15.3300  -12.0400
            33  O1a O    16.5200  -11.3400
            34  C6a C    14.1400   -9.9400
            35  O6a O    15.3300   -9.2400
            36  O6a O    12.9500   -9.2400
            37  X   Cl   13.3700  -17.0800 #-
BOND        38
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  11 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   16  17 1
            18    1  12 1 #Down
            19   18  19 2
            20   18   5 1
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   24  28 1
            31   28  29 2
            32   28  30 1
            33   30  31 1
            34   31  32 1 #Down
            35   32  33 1
            36   31  34 1
            37   34  35 1
            38   34  36 2
///
ENTRY       D11402                      Drug
NAME        Olacaftor (USAN)
FORMULA     C29H34FN3O4S
EXACT_MASS  539.2254
MOL_WEIGHT  539.6614
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1897384-89-2
            PubChem: 384585380
ATOM        38
            1   N5x N    15.9600  -15.6800
            2   C8y C    15.9600  -17.0800
            3   C8x C    17.1724  -17.7800
            4   C8x C    18.3849  -17.0800
            5   C8y C    18.3849  -15.6800
            6   C8y C    17.1724  -14.9800
            7   N1y N    17.1724  -13.5802
            8   C1x C    18.2903  -12.7678
            9   C1y C    17.8631  -11.4536
            10  C1x C    16.4812  -11.4537
            11  C1z C    16.0543  -12.7681
            12  C8y C    14.7476  -17.7800
            13  C8x C    13.5521  -17.0896
            14  C8y C    12.3396  -17.7895
            15  C8x C    12.3394  -19.1895
            16  C8y C    13.5349  -19.8799
            17  C8x C    14.7474  -19.1800
            18  X   F    13.5347  -21.2798
            19  O2a O    11.1084  -17.0785
            20  C1b C     9.9115  -17.7695
            21  C1c C     8.7251  -17.0843
            22  C1a C     7.5332  -17.7724
            23  C1a C     8.7251  -15.6802
            24  C5a C    19.6160  -14.9690
            25  N1b N    20.8212  -15.6647
            26  O5a O    19.6157  -13.5801
            27  S4a S    22.0035  -14.9819
            28  C8y C    23.1975  -15.6712
            29  C8x C    23.1976  -17.0797
            30  C8x C    24.4101  -17.7796
            31  C8x C    25.6225  -17.0795
            32  C8x C    25.6223  -15.6709
            33  C8x C    24.4098  -14.9711
            34  C1a C    15.3543  -13.9805
            35  C1a C    14.8419  -12.0681
            36  C1a C    18.6688  -10.3444
            37  O3c O    22.9935  -13.9919
            38  O3c O    20.7911  -14.2819
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   16  18 1
            21   14  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26    5  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   11  34 1
            38   11  35 1
            39    9  36 1 #Down
            40   27  37 2
            41   27  38 2
///
ENTRY       D11403                      Drug
NAME        Asciminib (USAN/INN)
FORMULA     C20H18ClF2N5O3
EXACT_MASS  449.1066
MOL_WEIGHT  449.8384
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03190  UGT2B7 substrate
              DG03181  UGT2B17 substrate
REMARK      ATC code: L01EA06
            Chemical structure group: DG03004
            Product (DG03004): D11404<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      BCR-ABL [HSA:25] [KO:K06619]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT2B7 [HSA:7364], UGT2B17 [HSA:7367]
INTERACTION  
DBLINKS     CAS: 1492952-76-7
            PubChem: 384585381
            PDB-CCD: AY7
ATOM        31
            1   C8y C    14.9605  -15.3802
            2   C8y C    14.9605  -16.7857
            3   C8x C    16.1776  -17.4884
            4   C8y C    17.3948  -16.7857
            5   C8x C    17.3948  -15.3802
            6   N5x N    16.1776  -14.6775
            7   N1y N    13.7435  -14.6744
            8   C1x C    13.7935  -13.2723
            9   C1x C    12.4756  -12.7914
            10  C1y C    11.6111  -13.8962
            11  C1x C    12.3946  -15.0600
            12  C8y C    13.7435  -17.4915
            13  N5x N    12.4121  -17.1107
            14  N4x N    11.6385  -18.2593
            15  C8x C    12.4918  -19.3500
            16  C8x C    13.7927  -18.8755
            17  O1a O    10.2029  -13.8460
            18  C5a C    18.6307  -17.4994
            19  N1b N    19.8406  -16.8010
            20  O5a O    18.6304  -18.8937
            21  C8y C    21.0275  -17.4865
            22  C8x C    21.0274  -18.8936
            23  C8x C    22.2445  -19.5965
            24  C8y C    23.4618  -18.8938
            25  C8x C    23.4619  -17.4867
            26  C8x C    22.2447  -16.7838
            27  O2a O    24.6801  -19.5975
            28  C1d C    25.8811  -18.9040
            29  X   Cl   27.0726  -19.5919
            30  X   F    26.5838  -17.6869
            31  X   F    25.1783  -17.6869
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19   10  17 1 #Down
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
///
ENTRY       D11404                      Drug
NAME        Asciminib hydrochloride (JAN/USAN);
            Scemblix (TN)
FORMULA     C20H18ClF2N5O3. HCl
EXACT_MASS  485.0833
MOL_WEIGHT  486.2994
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG03161  BCR-ABL inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03190  UGT2B7 substrate
              DG03181  UGT2B17 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EA06
            Chemical structure group: DG03004
            Product (DG03004): D11404<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Chronic myeloid leukemia (Philadelphia chromosome positive) [DS:H00004]
            Chronic myeloid leukemia (mutation positive) [DS:H00004]
TARGET      BCR-ABL [HSA_VAR:25v1 25v2] [HSA:25] [KO:K06619]
  NETWORK   N10002  Second/third-generation tyrosine kinase inhibitor to BCR-ABL fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576], UGT2B7 [HSA:7364], UGT2B17 [HSA:7367]
INTERACTION  
DBLINKS     CAS: 2119669-71-3
            PubChem: 384585382
ATOM        32
            1   C8y C    14.9339  -15.4245
            2   C8y C    14.9339  -16.8268
            3   C8x C    16.1257  -17.5279
            4   C8y C    17.3176  -16.8268
            5   C8x C    17.3176  -15.4245
            6   N5x N    16.1257  -14.7234
            7   N1y N    13.6718  -14.7234
            8   C1x C    13.7420  -13.3212
            9   C1x C    12.4098  -12.8304
            10  C1y C    11.5685  -13.9522
            11  C1x C    12.3397  -15.0740
            12  C8y C    13.6718  -17.5279
            13  N5x N    12.3397  -17.1072
            14  N4x N    11.5685  -18.2991
            15  C8x C    12.4098  -19.3508
            16  C8x C    13.7420  -18.9301
            17  O1a O    10.1663  -13.8821
            18  C5a C    18.5797  -17.5279
            19  N1b N    19.7715  -16.8268
            20  O5a O    18.5797  -18.9301
            21  C8y C    20.9634  -17.5279
            22  C8x C    20.9634  -18.9301
            23  C8x C    22.2254  -19.6312
            24  C8y C    23.4173  -18.9301
            25  C8x C    23.4173  -17.5279
            26  C8x C    22.2254  -16.8268
            27  O2a O    24.6793  -19.6312
            28  C1d C    25.8712  -18.9301
            29  X   Cl   27.0631  -19.6312
            30  X   F    26.5724  -17.7382
            31  X   F    25.1701  -17.7382
            32  X   Cl   26.0400  -13.5100
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19   10  17 1 #Down
            20    4  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
///
ENTRY       D11405                      Drug
NAME        Prabotulinumtoxin A (USAN);
            PrabotulinumtoxinA-xvfs;
            Jeuveau (TN)
FORMULA     C6760H10447N1743O2010S32
EXACT_MASS  149228.9908
MOL_WEIGHT  149320.8333
CLASS       Musculo-skeletal system agent
             DG02029  Muscle relaxant
              DG01696  Peripherally-acting muscle relaxant
               DG03117  Nondepolarizing neuromuscular blocking agent
REMARK      ATC code: M03AX01
            Chemical structure group: DG00772
            Product (DG00772): D00783<JP/US> D02735<JP/US> D11405<US>
EFFICACY    Skeletal muscle relaxant
COMMENT     Treatment of glabellar lines
TARGET      SNAP25 [HSA:6616] [KO:K18211]
INTERACTION  
DBLINKS     CAS: 93384-43-1
            PubChem: 384585383
///
ENTRY       D11406                      Drug
NAME        Risdiplam (JAN/USAN/INN);
            Evrysdi (TN)
FORMULA     C22H23N7O
EXACT_MASS  401.1964
MOL_WEIGHT  401.4643
CLASS       Metabolizing enzyme substrate
             DG01891  CYP1A1 substrate
             DG02954  CYP2J2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG03121  CYP3A7 substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
REMARK      Therapeutic category: 1190
            ATC code: M09AX10
            Product: D11406<JP/US>
EFFICACY    Protein modulator
  DISEASE   Spinal muscular atrophy [DS:H00455]
COMMENT     Treatment of Spinal muscular atrophy (SMA)
TARGET      SMN2 [HSA:6607] [KO:K13129]
METABOLISM  Enzyme: FMO1 [HSA:2326], FMO3 [HSA:2328], CYP1A1 [HSA:1543], CYP2J2 [HSA:1573], CYP3A4 [HSA:1576], CYP3A7 [HSA:1551]
INTERACTION  
DBLINKS     CAS: 1825352-65-5
            PubChem: 384585384
ATOM        30
            1   N4y N    11.2000  -15.1900
            2   C8y C    11.2000  -16.5900
            3   C8y C    12.3900  -17.2900
            4   C8x C    13.6500  -16.5900
            5   C8y C    13.6500  -15.1900
            6   N5x N    12.3900  -14.4900
            7   C8x C     9.8700  -14.7700
            8   C8y C     9.0300  -15.8900
            9   N5x N     9.8700  -17.0100
            10  C1a C    12.3900  -18.6900
            11  C1a C     7.6300  -15.8900
            12  C8y C    14.8400  -14.4900
            13  N5x N    16.0300  -15.1900
            14  C8y C    17.2900  -14.4900
            15  N4y N    17.2900  -13.0900
            16  C8y C    16.1000  -12.3900
            17  C8x C    14.8400  -13.0900
            18  C8x C    18.4800  -15.1900
            19  C8x C    19.6700  -14.4900
            20  C8y C    19.6700  -13.0900
            21  C8x C    18.4800  -12.3900
            22  N1y N    20.8600  -12.3900
            23  C1x C    22.0500  -13.0900
            24  C1x C    23.3100  -12.3900
            25  N1x N    23.3100  -10.9900
            26  C1z C    22.1200  -10.2900
            27  C1x C    20.8600  -10.9900
            28  C1x C    22.8200   -9.1000
            29  C1x C    21.4200   -9.1000
            30  O5x O    16.1172  -10.9901
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    3  10 1
            12    8  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 2
            20   14  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   15  21 1
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   22  27 1
            32   28  29 1
            33   29  26 1
            34   26  28 1
            35   16  30 2
///
ENTRY       D11407                      Drug
NAME        Cimlanod (USAN)
FORMULA     C5H7NO4S
EXACT_MASS  177.0096
MOL_WEIGHT  177.1784
EFFICACY    Nitric oxide donor
COMMENT     Treatment of cardiovascular conditions including heart failure
DBLINKS     CAS: 1620330-72-4
            PubChem: 384585385
ATOM        11
            1   C8y C    10.4300  -18.8300
            2   C8x C    10.8500  -20.0900
            3   C8x C    12.2500  -20.0900
            4   C8y C    12.6700  -18.7600
            5   O2x O    11.4800  -17.9200
            6   S4a S    13.8600  -18.0600
            7   N1b N    15.0500  -18.7600
            8   O1b O    16.2400  -18.0600
            9   O3c O    12.8800  -17.0800
            10  O3c O    14.8400  -17.0800
            11  C1a C     9.2400  -18.1300
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     6   4 1
            8     7   8 1
            9     6   9 2
            10    6  10 2
            11   11   1 1
///
ENTRY       D11408                      Drug
NAME        Mitapivat sulfate (USAN);
            Pyrukynd (TN)
FORMULA     (C24H26N4O3S)2. H2SO4. 3H2O
EXACT_MASS  1052.3442
MOL_WEIGHT  1053.2308
REMARK      Product: D11408<US>
EFFICACY    Anti-anemic, Pyruvate kinase-R activator
  DISEASE   Hemolytic anemia with pyruvate kinase deficiency [DS:H01096]
COMMENT     Treatment of pyruvate kinase deficiency
TARGET      PKLR [HSA:5313] [KO:K12406]
DBLINKS     CAS: 2151847-10-6
            PubChem: 384585386
ATOM        72
            1   C1x C     9.5200  -16.3800
            2   N1y N     9.5200  -17.7800
            3   C1x C    10.7100  -18.4800
            4   C1x C    11.9700  -17.7800
            5   N1y N    11.9700  -16.3800
            6   C1x C    10.7100  -15.6800
            7   C5a C    13.1600  -15.6800
            8   C8y C    14.3500  -16.3800
            9   C8x C    14.3500  -17.7800
            10  C8x C    15.6100  -18.4800
            11  C8y C    16.8000  -17.7800
            12  C8x C    16.8000  -16.3800
            13  C8x C    15.6100  -15.6800
            14  N1b N    17.9900  -18.4800
            15  S4a S    19.1800  -17.7800
            16  C8y C    20.3700  -18.4800
            17  C8x C    20.3700  -19.8800
            18  C8x C    21.6300  -20.5800
            19  C8x C    22.8200  -19.8800
            20  C8y C    22.8200  -18.4800
            21  C8y C    21.6300  -17.7800
            22  C8x C    24.0100  -17.7800
            23  C8x C    24.0100  -16.3800
            24  C8x C    22.8200  -15.6800
            25  N5x N    21.6300  -16.3800
            26  C1b C     8.3300  -18.4800
            27  C1y C     7.1400  -17.7800
            28  C1x C     5.7400  -17.7800
            29  C1x C     6.4400  -16.5900
            30  O5a O    13.1600  -14.2800
            31  O1d O    19.8800  -16.5676
            32  O1d O    18.4800  -16.5676
            33  S4a S    29.3300  -15.1900
            34  O1d O    29.3300  -13.7900
            35  O1d O    29.3300  -16.5900
            36  O1d O    27.9300  -15.1900
            37  O1d O    30.7300  -15.1900
            38  O0  O    30.3800  -19.3200
            39  C1x C     9.5200  -16.3800
            40  N1y N     9.5200  -17.7800
            41  C1x C    10.7100  -18.4800
            42  C1x C    11.9700  -17.7800
            43  N1y N    11.9700  -16.3800
            44  C1x C    10.7100  -15.6800
            45  C5a C    13.1600  -15.6800
            46  C8y C    14.3500  -16.3800
            47  C8x C    14.3500  -17.7800
            48  C8x C    15.6100  -18.4800
            49  C8y C    16.8000  -17.7800
            50  C8x C    16.8000  -16.3800
            51  C8x C    15.6100  -15.6800
            52  N1b N    17.9900  -18.4800
            53  S4a S    19.1800  -17.7800
            54  C8y C    20.3700  -18.4800
            55  C8x C    20.3700  -19.8800
            56  C8x C    21.6300  -20.5800
            57  C8x C    22.8200  -19.8800
            58  C8y C    22.8200  -18.4800
            59  C8y C    21.6300  -17.7800
            60  N5x N    21.6300  -16.3800
            61  C8x C    22.8200  -15.6800
            62  C8x C    24.0100  -16.3800
            63  C8x C    24.0100  -17.7800
            64  O1d O    19.8800  -16.5676
            65  O1d O    18.4800  -16.5676
            66  O5a O    13.1600  -14.2800
            67  C1b C     8.3300  -18.4800
            68  C1y C     7.1400  -17.7800
            69  C1x C     5.7400  -17.7800
            70  C1x C     6.4400  -16.5900
            71  O0  O    30.3800  -19.3200
            72  O0  O    30.3800  -19.3200
BOND        76
            1    33  34 2
            2    33  35 2
            3    33  36 1
            4    33  37 1
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10    1   6 1
            11    5   7 1
            12    7   8 1
            13    8   9 2
            14    9  10 1
            15   10  11 2
            16   11  12 1
            17   12  13 2
            18    8  13 1
            19   11  14 1
            20   14  15 1
            21   15  16 1
            22   16  17 2
            23   17  18 1
            24   18  19 2
            25   19  20 1
            26   20  21 2
            27   16  21 1
            28   20  22 1
            29   22  23 2
            30   23  24 1
            31   24  25 2
            32   21  25 1
            33    2  26 1
            34   26  27 1
            35   28  27 1
            36   27  29 1
            37   29  28 1
            38    7  30 2
            39   15  31 2
            40   15  32 2
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   39  44 1
            47   43  45 1
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   49  50 1
            53   50  51 2
            54   46  51 1
            55   49  52 1
            56   52  53 1
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   57  58 1
            62   58  59 2
            63   54  59 1
            64   58  63 1
            65   63  62 2
            66   62  61 1
            67   61  60 2
            68   59  60 1
            69   40  67 1
            70   67  68 1
            71   69  68 1
            72   68  70 1
            73   70  69 1
            74   45  66 2
            75   53  64 2
            76   53  65 2
BRACKET     1     4.9000  -21.0000    4.9000  -12.9500
            1    24.5000  -12.9500   24.5000  -21.0000
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  25  24  23  22  31  32  30  26  27  28  29
  REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
            1   55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70
            2    28.0000  -20.1600   28.0000  -18.1300
            2    31.0800  -18.1300   31.0800  -20.1600
            2  3
  ORIGINAL  2   38
  REPEAT    2   71  72
///
ENTRY       D11409                      Drug
NAME        Miransertib (USAN/INN)
FORMULA     C27H24N6
EXACT_MASS  432.2062
MOL_WEIGHT  432.5197
REMARK      Chemical structure group: DG03026
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
COMMENT     Treatment of cancer and overgrowth diseases
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1313881-70-7
            PubChem: 384585387
            PDB-CCD: 6S1
ATOM        33
            1   C8y C    14.4200  -15.6100
            2   C8y C    14.4200  -17.0100
            3   N5x N    13.2300  -17.7100
            4   C8y C    11.9700  -17.0100
            5   C8x C    11.9700  -15.6100
            6   C8x C    13.2300  -14.9100
            7   N4y N    15.7500  -17.4300
            8   C8y C    16.5900  -16.3100
            9   N5x N    15.7500  -15.1900
            10  C8y C    17.9900  -16.3100
            11  C8y C    18.6900  -17.5000
            12  N5x N    20.0900  -17.5000
            13  C8x C    20.7900  -16.3100
            14  C8x C    20.0900  -15.1200
            15  C8x C    18.6900  -15.1200
            16  C8y C    16.1700  -18.7600
            17  C8x C    15.1900  -19.7400
            18  C8x C    15.4700  -21.0700
            19  C8y C    16.8000  -21.4900
            20  C8x C    17.8500  -20.5100
            21  C8x C    17.5700  -19.1800
            22  C1z C    17.2200  -22.8200
            23  C8y C    10.7800  -17.7100
            24  C8x C     9.5200  -17.0100
            25  C8x C     8.3300  -17.7100
            26  C8x C     8.3300  -19.1100
            27  C8x C     9.5900  -19.8100
            28  C8x C    10.7800  -19.1100
            29  N1a N    17.9900  -18.6900
            30  C1x C    17.2200  -24.2200
            31  C1x C    18.6200  -24.2200
            32  C1x C    18.6200  -22.8200
            33  N1a N    15.8200  -22.8200
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    1   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    7  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26    4  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   11  29 1
            34   22  30 1
            35   30  31 1
            36   31  32 1
            37   22  32 1
            38   22  33 1
///
ENTRY       D11410                      Drug
NAME        Lifirafenib (USAN/INN)
FORMULA     C25H17F3N4O3
EXACT_MASS  478.1253
MOL_WEIGHT  478.4227
REMARK      Chemical structure group: DG03009
EFFICACY    Antineoplastic
TARGET      BRAF [HSA:673] [KO:K04365]
            EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 1446090-79-4
            PubChem: 384585388
            PDB-CCD: 3K3
ATOM        35
            1   C8x C     5.8800  -16.9400
            2   C8y C     5.8800  -18.3400
            3   C8x C     7.0700  -19.0400
            4   C8y C     8.3300  -18.3400
            5   C8y C     8.3300  -16.9400
            6   C8x C     7.0700  -16.2400
            7   C1d C     4.6900  -19.0400
            8   N5x N     9.6600  -18.7600
            9   C8y C    10.4300  -17.6400
            10  N4x N     9.6600  -16.5200
            11  C1y C    11.8300  -17.6400
            12  C8y C    14.4900  -15.6100
            13  C8y C    14.4900  -17.0100
            14  C8x C    15.6800  -17.7100
            15  C8y C    16.9400  -17.0100
            16  C8x C    16.9400  -15.6100
            17  C8x C    15.6800  -14.9100
            18  O2x O    13.1600  -15.1900
            19  C1y C    12.3200  -16.3100
            20  C1y C    13.1600  -17.4300
            21  O2a O    18.1300  -17.7100
            22  C8y C    19.3900  -17.0100
            23  C8x C    19.3900  -15.6100
            24  C8y C    20.5800  -17.7100
            25  C8y C    21.8400  -17.0100
            26  N5x N    21.8400  -15.6100
            27  C8x C    20.5800  -14.9100
            28  C1x C    20.5800  -19.1100
            29  C1x C    21.7700  -19.8100
            30  C5x C    23.0300  -19.1100
            31  N1x N    23.0300  -17.7100
            32  O5x O    24.2200  -19.8800
            33  X   F     3.5000  -19.7400
            34  X   F     3.9900  -17.8500
            35  X   F     5.3900  -20.2300
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11   9 1 #Down
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   20  13 1 #Up
            23   11  20 1
            24   19  11 1
            25   15  21 1
            26   21  22 1
            27   23  22 2
            28   22  24 1
            29   24  25 2
            30   25  26 1
            31   26  27 2
            32   23  27 1
            33   24  28 1
            34   28  29 1
            35   29  30 1
            36   30  31 1
            37   25  31 1
            38   30  32 2
            39    7  33 1
            40    7  34 1
            41    7  35 1
///
ENTRY       D11411                      Drug
NAME        Lifirafenib maleate (USAN)
FORMULA     (C25H17F3N4O3)2. (C4H4O4)3
EXACT_MASS  1304.2834
MOL_WEIGHT  1305.0619
REMARK      Chemical structure group: DG03009
EFFICACY    Antineoplastic
TARGET      BRAF [HSA:673] [KO:K04365]
            EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 1854985-74-2
            PubChem: 384585389
ATOM        94
            1   C8x C    10.6502  -15.5549
            2   C8y C    10.6502  -16.9563
            3   C8x C    11.8414  -17.6569
            4   C8y C    13.1026  -16.9563
            5   C8y C    13.1026  -15.5549
            6   C8x C    11.8414  -14.8543
            7   C1d C     9.4591  -17.6569
            8   N5x N    14.4339  -17.3767
            9   C8y C    15.2046  -16.2556
            10  N4x N    14.4339  -15.1345
            11  C1y C    16.6059  -16.2556
            12  C8y C    19.2685  -14.2237
            13  C8y C    19.2685  -15.6250
            14  C8x C    20.4596  -16.3257
            15  C8y C    21.7208  -15.6250
            16  C8x C    21.7208  -14.2237
            17  C8x C    20.4596  -13.5230
            18  O2x O    17.9372  -13.8032
            19  C1y C    17.0964  -14.9243
            20  C1y C    17.9372  -16.0454
            21  O2a O    22.9120  -16.3257
            22  C8y C    24.1732  -15.6250
            23  C8x C    24.1732  -14.2237
            24  C8y C    25.3643  -16.3257
            25  C8y C    26.6256  -15.6250
            26  N5x N    26.6256  -14.2237
            27  C8x C    25.3643  -13.5230
            28  C1x C    25.3643  -17.7270
            29  C1x C    26.5555  -18.4277
            30  C5x C    27.8167  -17.7270
            31  N1x N    27.8167  -16.3257
            32  O5x O    29.0078  -18.4978
            33  X   F     8.2679  -18.3576
            34  X   F     8.7584  -16.4658
            35  X   F    10.1598  -18.8481
            36  C2b C    35.7000  -15.1200
            37  C2b C    37.1000  -15.1200
            38  C6a C    35.0000  -16.3324
            39  C6a C    37.8000  -16.3324
            40  O6a O    39.1998  -16.3324
            41  O6a O    37.1096  -17.5279
            42  O6a O    33.6002  -16.3324
            43  O6a O    35.6904  -17.5279
            44  C8x C    10.6502  -15.5549
            45  C8y C    10.6502  -16.9563
            46  C8x C    11.8414  -17.6569
            47  C8y C    13.1026  -16.9563
            48  C8y C    13.1026  -15.5549
            49  C8x C    11.8414  -14.8543
            50  N4x N    14.4339  -15.1345
            51  C8y C    15.2046  -16.2556
            52  N5x N    14.4339  -17.3767
            53  C1y C    16.6059  -16.2556
            54  C1y C    17.9372  -16.0454
            55  C1y C    17.0964  -14.9243
            56  O2x O    17.9372  -13.8032
            57  C8y C    19.2685  -14.2237
            58  C8y C    19.2685  -15.6250
            59  C8x C    20.4596  -16.3257
            60  C8y C    21.7208  -15.6250
            61  C8x C    21.7208  -14.2237
            62  C8x C    20.4596  -13.5230
            63  O2a O    22.9120  -16.3257
            64  C8y C    24.1732  -15.6250
            65  C8x C    24.1732  -14.2237
            66  C8x C    25.3643  -13.5230
            67  N5x N    26.6256  -14.2237
            68  C8y C    26.6256  -15.6250
            69  C8y C    25.3643  -16.3257
            70  C1x C    25.3643  -17.7270
            71  C1x C    26.5555  -18.4277
            72  C5x C    27.8167  -17.7270
            73  N1x N    27.8167  -16.3257
            74  O5x O    29.0078  -18.4978
            75  C1d C     9.4591  -17.6569
            76  X   F     8.2679  -18.3576
            77  X   F     8.7584  -16.4658
            78  X   F    10.1598  -18.8481
            79  C2b C    35.7000  -15.1200
            80  C2b C    37.1000  -15.1200
            81  C6a C    37.8000  -16.3324
            82  O6a O    39.1998  -16.3324
            83  O6a O    37.1096  -17.5279
            84  C6a C    35.0000  -16.3324
            85  O6a O    33.6002  -16.3324
            86  O6a O    35.6904  -17.5279
            87  C2b C    35.7000  -15.1200
            88  C2b C    37.1000  -15.1200
            89  C6a C    37.8000  -16.3324
            90  O6a O    39.1998  -16.3324
            91  O6a O    37.1096  -17.5279
            92  C6a C    35.0000  -16.3324
            93  O6a O    33.6002  -16.3324
            94  O6a O    35.6904  -17.5279
BOND        103
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11   9 1 #Down
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22   20  13 1 #Up
            23   11  20 1
            24   19  11 1
            25   15  21 1
            26   21  22 1
            27   23  22 2
            28   22  24 1
            29   24  25 2
            30   25  26 1
            31   26  27 2
            32   23  27 1
            33   24  28 1
            34   28  29 1
            35   29  30 1
            36   30  31 1
            37   25  31 1
            38   30  32 2
            39    7  33 1
            40    7  34 1
            41    7  35 1
            42   44  45 2
            43   45  46 1
            44   46  47 2
            45   47  48 1
            46   48  49 2
            47   44  49 1
            48   45  75 1
            49   47  52 1
            50   52  51 2
            51   51  50 1
            52   48  50 1
            53   53  51 1 #Down
            54   57  58 2
            55   58  59 1
            56   59  60 2
            57   60  61 1
            58   61  62 2
            59   57  62 1
            60   57  56 1
            61   56  55 1
            62   55  54 1
            63   54  58 1 #Up
            64   53  54 1
            65   55  53 1
            66   60  63 1
            67   63  64 1
            68   65  64 2
            69   64  69 1
            70   69  68 2
            71   68  67 1
            72   67  66 2
            73   65  66 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   68  73 1
            79   72  74 2
            80   75  76 1
            81   75  77 1
            82   75  78 1
            83   36  37 2
            84   36  38 1
            85   37  39 1
            86   39  40 2
            87   39  41 1
            88   38  42 1
            89   38  43 2
            90   79  80 2
            91   79  84 1
            92   80  81 1
            93   81  82 2
            94   81  83 1
            95   84  85 1
            96   84  86 2
            97   87  88 2
            98   87  92 1
            99   88  89 1
            100  89  90 2
            101  89  91 1
            102  92  93 1
            103  92  94 2
BRACKET     1     6.6500  -20.0200    6.6500  -12.7400
            1    30.1700  -12.7400   30.1700  -20.0200
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8  11  20  19  18  12  13  14
            1   15  16  17  21  22  23  27  26  25  24  28  29  30  31  32  36
            1    7  33  34  35
  REPEAT    1   45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60
            1   61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76
            1   77  78  79  80
            2    31.9900  -18.9700   31.9900  -14.4200
            2    39.9000  -14.4200   39.9000  -18.9700
            2  3
  ORIGINAL  2   37  38  40  41  42  39  43  44
  REPEAT    2   81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96
///
ENTRY       D11412                      Drug
NAME        Linrodostat (USAN)
FORMULA     C24H24ClFN2O
EXACT_MASS  410.1561
MOL_WEIGHT  410.9116
REMARK      Chemical structure group: DG03010
EFFICACY    Antineoplastic, Indoleamine 2,3-dioxygenase inhibitor
COMMENT     Treatment of solid tumors and hematologic malignancies
TARGET      IDO1 [HSA:3620] [KO:K00463]
DBLINKS     CAS: 1923833-60-6
            PubChem: 384585390
            PDB-CCD: H7P
ATOM        29
            1   N5x N    13.9300  -15.7500
            2   C8y C    13.9300  -17.1500
            3   C8y C    15.1424  -17.8500
            4   C8y C    16.3549  -17.1500
            5   C8x C    16.3549  -15.7500
            6   C8x C    15.1424  -15.0500
            7   C8x C    12.7176  -17.8500
            8   C8x C    12.7176  -19.2500
            9   C8y C    13.9300  -19.9500
            10  C8x C    15.1424  -19.2500
            11  X   F    13.9300  -21.3500
            12  C1y C    17.5860  -17.8610
            13  C1x C    17.5857  -19.2499
            14  C1x C    18.7980  -19.9502
            15  C1y C    20.0106  -19.2505
            16  C1x C    20.0109  -17.8616
            17  C1x C    18.7986  -17.1613
            18  C1c C    21.2297  -19.9547
            19  C5a C    21.2293  -21.3499
            20  C1a C    22.4294  -19.2623
            21  O5a O    20.0023  -22.0581
            22  N1b N    22.4271  -22.0419
            23  C8y C    23.6158  -21.3559
            24  C8x C    24.8061  -22.0436
            25  C8x C    26.0188  -21.3439
            26  C8y C    26.0192  -19.9439
            27  C8x C    24.8289  -19.2562
            28  C8x C    23.6162  -19.9559
            29  X   Cl   27.2447  -19.2367
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    9  11 1
            13   12   4 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 1 #Up
            23   19  21 2
            24   19  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
///
ENTRY       D11413                      Drug
NAME        Linrodostat mesylate (USAN)
FORMULA     C24H24ClFN2O. CH4SO3
EXACT_MASS  506.1442
MOL_WEIGHT  507.0172
REMARK      Chemical structure group: DG03010
EFFICACY    Antineoplastic, Indoleamine 2,3-dioxygenase inhibitor
COMMENT     Treatment of solid tumors and hematologic malignancies
TARGET      IDO1 [HSA:3620] [KO:K00463]
DBLINKS     CAS: 2221034-29-1
            PubChem: 384585391
ATOM        34
            1   N5x N    12.5053  -13.3483
            2   C8y C    12.5053  -14.7534
            3   C8y C    13.7698  -15.4559
            4   C8y C    14.9641  -14.7534
            5   C8x C    14.9641  -13.3483
            6   C8x C    13.7698  -12.6458
            7   C8x C    11.3110  -15.4559
            8   C8x C    11.3110  -16.8609
            9   C8y C    12.5053  -17.5635
            10  C8x C    13.7698  -16.8609
            11  X   F    12.5053  -18.9685
            12  C1y C    16.2287  -15.5261
            13  C1x C    16.2287  -16.8609
            14  C1x C    17.4230  -17.5635
            15  C1y C    18.6173  -16.8609
            16  C1x C    18.6173  -15.5261
            17  C1x C    17.4230  -14.8236
            18  C1c C    19.8818  -17.6337
            19  C5a C    19.8818  -18.9685
            20  C1a C    21.0761  -16.9312
            21  O5a O    18.6173  -19.7413
            22  N1b N    21.0761  -19.6711
            23  C8y C    22.2704  -19.0388
            24  C8x C    23.4647  -19.6711
            25  C8x C    24.6590  -18.9685
            26  C8y C    24.6590  -17.5635
            27  C8x C    23.4647  -16.9312
            28  C8x C    22.2704  -17.6337
            29  X   Cl   25.9236  -16.8609
            30  S4a S    30.0300  -17.8500
            31  O1d O    30.0300  -16.4500
            32  O1d O    30.0300  -19.2500
            33  C1a C    28.6300  -17.8500
            34  O1d O    31.4300  -17.8500
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    3  10 1
            12    9  11 1
            13   12   4 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 1 #Up
            23   19  21 2
            24   19  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33   30  31 2
            34   30  32 2
            35   30  33 1
            36   30  34 1
///
ENTRY       D11414                      Drug
NAME        Troriluzole (USAN)
FORMULA     C15H16F3N5O4S
EXACT_MASS  419.0875
MOL_WEIGHT  419.3789
REMARK      Chemical structure group: DG03011
EFFICACY    Neuroprotectant
COMMENT     Treatment of spinocerebellar ataxia (SCA)
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
            GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 1926203-09-9
            PubChem: 384585392
ATOM        28
            1   C1d C     7.8572  -27.3177
            2   O2a O     9.0486  -26.6169
            3   X   F     6.6658  -26.6169
            4   X   F     7.8572  -28.7193
            5   X   F     6.6658  -28.0185
            6   C8y C    10.3100  -27.3177
            7   C8x C    11.5014  -26.6169
            8   C8x C    10.3100  -28.7193
            9   C8y C    12.6927  -27.3177
            10  C8x C    11.5014  -29.4201
            11  C8y C    12.6927  -28.7193
            12  S2x S    14.0242  -26.8271
            13  N5x N    14.0242  -29.1398
            14  C8y C    14.8652  -27.9484
            15  N1b N    16.2668  -27.9484
            16  C5a C    16.9518  -29.1355
            17  C1b C    18.3399  -29.1357
            18  O5a O    16.2554  -30.3412
            19  N1c N    19.0469  -27.9116
            20  C5a C    20.4399  -27.9119
            21  C1a C    18.3533  -26.7100
            22  C1b C    21.1324  -26.7132
            23  O5a O    21.1475  -29.1381
            24  N1b N    22.5397  -26.7135
            25  C5a C    23.2288  -25.5211
            26  C1b C    24.6397  -25.5214
            27  O5a O    22.5443  -24.3351
            28  N1a N    25.3278  -24.3306
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   10  11 1
            16   13  14 2
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   19  21 1
            23   20  22 1
            24   20  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   26  28 1
///
ENTRY       D11415                      Drug
NAME        Troriluzole hydrochloride (USAN)
FORMULA     C15H16F3N5O4S. HCl
EXACT_MASS  455.0642
MOL_WEIGHT  455.8398
REMARK      Chemical structure group: DG03011
EFFICACY    Neuroprotectant
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
            GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
            GRIK [HSA:2897 2898 2899 2900 2901] [KO:K05201 K05202 K05203 K05204 K05205]
DBLINKS     CAS: 1926204-76-3
ATOM        29
            1   C1d C    10.5067  -16.1101
            2   O2a O    11.6972  -15.4098
            3   X   F     9.2462  -15.4098
            4   X   F    10.5067  -17.5107
            5   X   F     9.2462  -16.8104
            6   C8y C    12.9578  -16.1101
            7   C8x C    14.1483  -15.4098
            8   C8x C    12.9578  -17.5107
            9   C8y C    15.3388  -16.1101
            10  C8x C    14.1483  -18.2110
            11  C8y C    15.3388  -17.5107
            12  S2x S    16.6694  -15.6199
            13  N5x N    16.6694  -17.9309
            14  C8y C    17.5098  -16.7404
            15  N1b N    18.9104  -16.7404
            16  C5a C    19.6107  -17.9309
            17  C1b C    21.0113  -17.9309
            18  O5a O    18.9104  -19.1914
            19  N1c N    21.7116  -16.7404
            20  C5a C    23.1122  -16.7404
            21  C1a C    21.0113  -15.5498
            22  C1b C    23.8125  -15.5498
            23  O5a O    23.8125  -17.9309
            24  N1b N    25.2131  -15.5498
            25  C5a C    25.9134  -14.3593
            26  C1b C    27.3140  -14.3593
            27  O5a O    25.2131  -13.1688
            28  N1a N    28.0144  -13.1688
            29  X   Cl   28.7700  -19.1100
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   10  11 1
            16   13  14 2
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   19  21 1
            23   20  22 1
            24   20  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 2
            29   26  28 1
///
ENTRY       D11416                      Drug
NAME        Naxitamab (USAN);
            Naxitamab-gqgk;
            Danyelza (TN)
FORMULA     C6414H9910N1718O1996S44
EXACT_MASS  144345.4479
MOL_WEIGHT  144434.4882
SEQUENCE    (Heavy chain)
            QVQLVESGPG VVQPGRSLRI SCAVSGFSVT NYGVHWVRQP PGKGLEWLGV IWAGGITNYN
            SAFMSRLTIS KDNSKNTVYL QMNSLRAEDT AMYYCASRGG HYGYALDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            EIVMTQTPAT LSVSAGERVT ITCKASQSVS NDVTWYQQKP GQAPRLLIYS ASNRYSGVPA
            RFSGSGYGTE FTFTISSVQS EDFAVYFCQQ DYSSFGQGTK LEIKRTVAAP SVFIFPPSDE
            QLKSGTASVV CLLNNFYPRE AKVQWKVDNA LQSGNSQESV TEQDSKDSTY SLSSTLTLSK
            ADYEKHKVYA CEVTHQGLSS PVTKSFNRGE C
            (Disulfide bridge: H22-H95, H146-H202, H222-L211, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'95, H'146-H'202, H'222-L'211, H'263-H'323, H'369-H'427, L23-L88, L131-L191, L'23-L'88, L'131-L'191)
  TYPE      Peptide
REMARK      Product: D11416<US>
EFFICACY    Antineoplastic, Anti-GD2 antibody
  DISEASE   Neuroblastoma [DS:H00043]
COMMENT     Monoclonal antibody
TARGET      GD2 [GL:G00114]
DBLINKS     CAS: 1879925-92-4
            PubChem: 384585393
///
ENTRY       D11417                      Drug
NAME        Pemigatinib (JAN/USAN/INN);
            Pemazyre (TN)
FORMULA     C24H27F2N5O4
EXACT_MASS  487.2031
MOL_WEIGHT  487.4991
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03208  FGFR inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EN02
            Product: D11417<JP/US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Cholangiocarcinoma (FGFR2 fusion positive) [DS:H00046]
TARGET      FGFR2* (CD332) [HSA_VAR:2263v2] [HSA:2263] [KO:K05093]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1513857-77-6
            PubChem: 384585394
            PDB-CCD: 8ZF
ATOM        35
            1   C8y C    18.2000  -16.5900
            2   C8x C    18.2000  -17.9900
            3   N5x N    17.0100  -18.6900
            4   C8y C    15.7500  -17.9900
            5   C8y C    15.7500  -16.5900
            6   C8y C    17.0100  -15.8900
            7   C8x C    14.4200  -16.1700
            8   C8y C    13.5800  -17.2900
            9   N4x N    14.4200  -18.4100
            10  C1b C    12.1800  -17.2900
            11  N1y N    11.4800  -16.1000
            12  C1x C    12.1800  -14.9100
            13  C1x C    11.4800  -13.6500
            14  O2x O    10.0800  -13.6500
            15  C1x C     9.3800  -14.8400
            16  C1x C    10.0800  -16.1000
            17  C1x C    19.4600  -15.8900
            18  N1y N    19.4600  -14.4900
            19  C5x C    18.2700  -13.7900
            20  N1y N    17.0100  -14.4900
            21  C1b C    15.8200  -13.7900
            22  C1a C    14.5600  -14.4900
            23  O5x O    18.2700  -12.3900
            24  C8y C    20.6500  -13.7900
            25  C8y C    21.9100  -14.4200
            26  C8y C    23.0300  -13.7200
            27  C8x C    23.0300  -12.3200
            28  C8y C    21.8400  -11.6200
            29  C8y C    20.6500  -12.3900
            30  O2a O    24.2200  -14.4200
            31  C1a C    25.4100  -13.7200
            32  O2a O    21.8400  -10.2200
            33  C1a C    20.5800   -9.5200
            34  X   F    21.9100  -15.8200
            35  X   F    19.4600  -11.6900
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23    6  20 1
            24   20  21 1
            25   21  22 1
            26   19  23 2
            27   18  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   26  30 1
            35   30  31 1
            36   28  32 1
            37   32  33 1
            38   25  34 1
            39   29  35 1
///
ENTRY       D11418                      Drug
NAME        Avexitide (USAN)
FORMULA     C149H234N40O47S
EXACT_MASS  3367.6871
MOL_WEIGHT  3369.7571
SEQUENCE    DLSKQMEEEA VRLFIEWLKN GGPSSGAPPP S
  TYPE      Peptide
EFFICACY    Antihypoglycemia, Glucagon-like peptide 1 (GLP-1) receptor antagonist
COMMENT     Treatment of post-bariatric hypoglycemia (PBH)
TARGET      GLP1R [HSA:2740] [KO:K04581]
DBLINKS     CAS: 133514-43-9
            PubChem: 384585395
///
ENTRY       D11419                      Drug
NAME        Avexitide acetate (USAN)
FORMULA     C149H234N40O47S. (C2H4O2)3
EXACT_MASS  3547.7505
MOL_WEIGHT  3549.9129
EFFICACY    Antihypoglycemia, Glucagon-like peptide 1 (GLP-1) receptor antagonist
COMMENT     Treatment of post-bariatric hypoglycemia (PBH)
TARGET      GLP1R [HSA:2740] [KO:K04581]
DBLINKS     CAS: 2051593-46-3
            PubChem: 384585396
///
ENTRY       D11420                      Drug
NAME        Prasinezumab (USAN/INN)
FORMULA     C6452H9994N1718O2014S44
EXACT_MASS  145174.0137
MOL_WEIGHT  145263.551
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NYGMSWVRQA PGKGLEWVAS ISSGGGSTYY
            PDNVKGRFTI SRDDAKNSLY LQMNSLRAED TAVYYCARGG AGIDYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKRVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKSIQTLL YSSNQKNYLA WFQQKPGKAP KLLIYWASIR
            KSGVPSRFSG SGSGTDFTLT ISSLQPEDLA TYYCQQYYSY PLTFGGGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L220, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'220, H'260-H'320, H'366-H'424, L23-L94, L140-L'200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Antiparkinsonian, Anti-synuclein alpha antibody
COMMENT     Monoclonal antibody
            Treatment of Parkinson's disease
TARGET      SNCA [HSA:6622] [KO:K04528]
DBLINKS     CAS: 1960462-19-4
            PubChem: 384585397
///
ENTRY       D11421                      Drug
NAME        Tebipenem pivoxil hydrobromide (USAN)
FORMULA     C22H31N3O6S2. HBr
EXACT_MASS  577.0916
MOL_WEIGHT  578.54
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01713  Penicillin skeleton group
               DG01458  Carbapenem
REMARK      ATC code: J01DH06
            Chemical structure group: DG03012
            Product (DG03012): D09598<JP>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
COMMENT     Treatment of severe infections
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 1381788-20-0
            PubChem: 384585398
ATOM        34
            1   C1y C    14.7393  -16.7046
            2   C5x C    14.7393  -18.1083
            3   N1y N    16.1431  -18.1083
            4   C1y C    16.1431  -16.7046
            5   C2y C    17.4766  -18.5294
            6   C2y C    18.3188  -17.4064
            7   C1y C    17.4766  -16.2834
            8   C1c C    13.5462  -16.0027
            9   C1a C    12.3530  -16.7046
            10  O5x O    13.5462  -18.8102
            11  O1a O    13.5462  -14.5990
            12  C1a C    17.8977  -14.9499
            13  S2a S    19.7226  -17.4064
            14  C7a C    17.8977  -19.8630
            15  O7a O    19.3015  -19.9331
            16  O6a O    17.0555  -20.9859
            17  C1b C    20.0033  -21.1263
            18  O7a O    21.4071  -21.1263
            19  C7a C    22.1089  -19.9331
            20  C1d C    23.5126  -19.9331
            21  O6a O    21.4772  -18.7400
            22  C1a C    24.9164  -19.9331
            23  C1a C    23.5126  -18.5294
            24  C1a C    23.5126  -21.3369
            25  C1y C    20.4244  -16.2133
            26  C1x C    21.7580  -15.8623
            27  N1y N    21.4071  -14.4586
            28  C1x C    20.0735  -14.8095
            29  C2y C    22.1089  -13.2654
            30  N2x N    23.5126  -13.1251
            31  C1x C    23.7934  -11.7213
            32  C1x C    22.6002  -11.0195
            33  S2x S    21.5474  -12.0021
            34  X   Br   25.7600  -16.1700
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     8   1 1
            10    8   9 1
            11   10   2 2
            12    8  11 1 #Up
            13    7  12 1 #Up
            14    6  13 1
            15    5  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
            23   20  22 1
            24   20  23 1
            25   20  24 1
            26   13  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   25  28 1
            31   27  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   29  33 1
///
ENTRY       D11422                      Drug
NAME        Zanubrutinib (JAN/USAN/INN);
            Brukinsa (TN)
FORMULA     C27H29N5O3
EXACT_MASS  471.227
MOL_WEIGHT  471.5509
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EL03
            Product: D11422<US>
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
  DISEASE   Mantle cell lymphoma [DS:H01464]
TARGET      BTK [HSA:695] [KO:K07370]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1691249-45-2
            PubChem: 384585399
ATOM        35
            1   C8y C    22.3300  -19.1100
            2   C8x C    22.3300  -20.5100
            3   C8x C    23.5900  -21.2100
            4   C8y C    24.7800  -20.5100
            5   C8x C    24.7800  -19.1100
            6   C8x C    23.5900  -18.4100
            7   O2a O    25.9700  -21.2100
            8   C8y C    27.1600  -20.5100
            9   C8x C    28.3500  -21.2100
            10  C8x C    29.6100  -20.5100
            11  C8x C    29.6100  -19.1100
            12  C8x C    28.4200  -18.4100
            13  C8x C    27.1600  -19.1100
            14  C8y C    21.1400  -18.4100
            15  N5x N    19.8800  -18.9700
            16  N4y N    18.9000  -17.9200
            17  C8y C    19.6000  -16.7300
            18  C8y C    21.0000  -17.0100
            19  C5a C    22.0500  -16.1000
            20  O5a O    23.3800  -16.5200
            21  N1a N    21.7700  -14.7000
            22  C1y C    17.5000  -17.9200
            23  C1x C    16.8700  -16.6600
            24  C1x C    17.5700  -15.4700
            25  N1x N    18.9700  -15.4700
            26  C1y C    16.8000  -19.1100
            27  C1x C    17.5000  -20.3000
            28  C1x C    16.8000  -21.5600
            29  N1y N    15.4000  -21.5600
            30  C1x C    14.7000  -20.3000
            31  C1x C    15.4000  -19.1100
            32  C5a C    14.6300  -22.7500
            33  C2b C    13.2300  -22.7500
            34  O5a O    15.3300  -23.9400
            35  C2a C    12.5300  -23.9400
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   18  19 1
            22   19  20 2
            23   19  21 1
            24   16  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   17  25 1
            29   22  26 1 #Down
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   29  32 1
            37   32  33 1
            38   32  34 2
            39   33  35 2
///
ENTRY       D11423                      Drug
NAME        Deutivacaftor (USAN/INN)
FORMULA     C24H28N2O3
EXACT_MASS  401.2665
MOL_WEIGHT  392.4907
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1413431-07-8
            PubChem: 384585400
ATOM        29
            1   C8x C    11.9429  -18.2986
            2   C8x C    11.9429  -16.9018
            3   C8x C    13.1302  -16.2034
            4   C8y C    14.3873  -16.9018
            5   C8y C    14.3873  -18.2986
            6   C8x C    13.1302  -18.9970
            7   C8y C    15.5747  -16.2034
            8   C8y C    16.7620  -16.9018
            9   C8x C    16.7620  -18.2986
            10  N4x N    15.5747  -18.9970
            11  C5a C    17.9493  -16.2034
            12  N1b N    19.1366  -16.9018
            13  C8y C    20.3239  -16.2034
            14  O5a O    17.9493  -14.8066
            15  O5x O    15.5747  -14.8066
            16  C8x C    20.3239  -14.8066
            17  C8y C    21.5810  -14.1081
            18  C8y C    22.8382  -14.8066
            19  C8x C    22.8382  -16.2034
            20  C8y C    21.5810  -16.9018
            21  C1d C    21.5810  -18.2986
            22  C1a C    22.8382  -18.9970
            23  C1a C    20.3937  -18.9970
            24  C1a C    21.5810  -19.6955
            25  O1a O    21.5810  -12.7113
            26  C1d C    24.0255  -14.1081
            27  C1a C    25.2826  -13.4097
            28  C1a C    24.7255  -15.3206
            29  C1a C    23.3255  -12.8957
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16    7  15 2
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   17  25 1
            28   18  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
///
ENTRY       D11424                      Drug
NAME        Oxycodegol (USAN);
            Loxicodegol
FORMULA     C31H49NO10
EXACT_MASS  595.3356
MOL_WEIGHT  595.7215
REMARK      Chemical structure group: DG03013
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Treatment of moderate to severe chronic low back pain
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 1211231-76-3
            PubChem: 384585401
ATOM        42
            1   C1z C    18.0319  -16.8435
            2   C8y C    18.0319  -15.4457
            3   C1z C    19.2200  -17.4725
            4   C1y C    16.9137  -17.4725
            5   C8y C    16.9137  -14.8167
            6   C8y C    19.2200  -14.8167
            7   C1y C    20.4082  -16.7736
            8   C1x C    19.2200  -18.8004
            9   O1a O    20.4082  -18.4509
            10  O2x O    16.2148  -16.1446
            11  C1y C    16.9137  -18.8004
            12  C8y C    16.9137  -13.4189
            13  C1x C    20.4082  -15.4457
            14  C8x C    19.2200  -13.4189
            15  N1y N    21.5264  -17.4725
            16  C1x C    18.1018  -19.4993
            17  C8x C    18.0319  -12.7898
            18  O2a O    15.7256  -12.7898
            19  C1a C    22.8543  -17.4725
            20  C1x C    21.5264  -16.1446
            21  C1x C    19.2899  -16.1445
            22  C1a C    14.4675  -13.4887
            23  O2a O    15.7061  -19.4914
            24  C1b C    14.4631  -18.7677
            25  C1b C    13.2482  -19.4633
            26  C1b C    13.2431  -20.8633
            27  O2a O    14.4860  -21.5869
            28  C1b C    15.7010  -20.8913
            29  O2a O    12.0383  -18.7590
            30  C1b C    10.8233  -19.4546
            31  O2a O    10.8182  -20.8546
            32  C1b C    12.0281  -21.5589
            33  C1b C     9.6134  -18.7502
            34  O2a O     8.3985  -19.4458
            35  C1b C     8.3934  -20.8458
            36  C1b C     9.6033  -21.5502
            37  C1b C    16.8817  -21.5783
            38  O2a O    18.0954  -20.8829
            39  C1b C    19.3207  -21.5963
            40  C1b C    20.5206  -20.9099
            41  O2a O    21.7310  -21.6150
            42  C1a C    22.9163  -20.9367
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   15  19 1
            19    5  10 1
            20    7  13 1
            21   11  16 1
            22   14  17 2
            23   15  20 1
            24    1  21 1 #Up
            25   21  20 1
            26   18  22 1
            27   11  23 1 #Down
            28   23  24 1
            29   24  25 1
            30   26  27 1
            31   27  28 1
            32   25  29 1
            33   29  30 1
            34   31  32 1
            35   26  32 1
            36   30  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1
            41   28  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
///
ENTRY       D11425                      Drug
NAME        Oxycodegol phosphate (USAN)
FORMULA     C31H49NO10. H3PO4
EXACT_MASS  693.3125
MOL_WEIGHT  693.7166
REMARK      Chemical structure group: DG03013
EFFICACY    Analgesic (narcotic), Opioid receptor agonist
COMMENT     Treatment of moderate to severe chronic low back pain
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     PubChem: 384585402
ATOM        47
            1   C1z C    20.9685  -15.7789
            2   C8y C    20.9685  -14.3763
            3   C1z C    22.1607  -16.4100
            4   C1y C    19.8465  -16.4100
            5   C8y C    19.8465  -13.7452
            6   C8y C    22.1607  -13.7452
            7   C1y C    23.3529  -15.7088
            8   C1x C    22.1607  -17.7425
            9   O1a O    23.3529  -17.3918
            10  O2x O    19.1452  -15.0776
            11  C1y C    19.8465  -17.7425
            12  C8y C    19.8465  -12.4127
            13  C1x C    23.3529  -14.3763
            14  C8x C    22.1607  -12.4127
            15  N1y N    24.4749  -16.4100
            16  C1x C    21.0387  -18.4438
            17  C8x C    20.9685  -11.7816
            18  O2a O    18.6543  -11.7816
            19  C1a C    25.8074  -16.4100
            20  C1x C    24.4749  -15.0776
            21  C1x C    22.2308  -15.0776
            22  C1a C    17.4621  -12.4829
            23  O2a O    18.6543  -18.4438
            24  C1b C    17.3920  -17.7425
            25  C1b C    16.1998  -18.4438
            26  C1b C    16.1998  -19.8463
            27  O2a O    17.4621  -20.5476
            28  C1b C    18.6543  -19.8463
            29  O2a O    15.0076  -17.7425
            30  C1b C    13.7453  -18.4438
            31  O2a O    13.7453  -19.8463
            32  C1b C    15.0076  -20.5476
            33  C1b C    12.5531  -17.7425
            34  O2a O    11.3609  -18.4438
            35  C1b C    11.3609  -19.8463
            36  C1b C    12.5531  -20.5476
            37  C1b C    19.8465  -20.5476
            38  O2a O    21.0387  -19.8463
            39  C1b C    22.3010  -20.5476
            40  C1b C    23.4931  -19.8463
            41  O2a O    24.6853  -20.6178
            42  C1a C    25.8775  -19.9165
            43  P1b P    31.4300  -16.3100
            44  O1c O    30.0300  -16.3100
            45  O1c O    32.8300  -16.3100
            46  O1c O    31.4300  -17.7100
            47  O1c O    31.4300  -14.9100
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   15  19 1
            19    5  10 1
            20    7  13 1
            21   11  16 1
            22   14  17 2
            23   15  20 1
            24    1  21 1 #Up
            25   21  20 1
            26   18  22 1
            27   11  23 1 #Down
            28   23  24 1
            29   24  25 1
            30   26  27 1
            31   27  28 1
            32   25  29 1
            33   29  30 1
            34   31  32 1
            35   26  32 1
            36   30  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1
            41   28  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   43  44 1
            48   43  45 1
            49   43  46 1
            50   43  47 2
///
ENTRY       D11426                      Drug
NAME        Pamiparib (USAN/INN)
FORMULA     C16H15FN4O
EXACT_MASS  298.123
MOL_WEIGHT  298.3149
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      ATC code: L01XK06
EFFICACY    Antineoplastic
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
            PARP3 [HSA:10039] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 1446261-44-4
            PubChem: 384585403
            PDB-CCD: DS9
ATOM        22
            1   C8y C    17.0800  -14.2800
            2   C8x C    17.0800  -15.6800
            3   C8y C    18.2700  -16.3800
            4   C8y C    19.5300  -15.6800
            5   C8y C    19.5300  -14.2800
            6   C8x C    18.2700  -13.5800
            7   C8y C    20.8600  -16.1000
            8   C8y C    21.6300  -14.9800
            9   N4x N    20.8600  -13.8600
            10  X   F    15.8900  -13.5800
            11  C8y C    21.4900  -17.3600
            12  C8y C    18.2700  -17.9900
            13  N5x N    20.8600  -18.6200
            14  N4x N    19.5300  -18.8300
            15  O5x O    17.0100  -18.6200
            16  C1z C    23.0300  -15.0500
            17  N1y N    23.6600  -16.3100
            18  C1x C    22.8900  -17.4300
            19  C1x C    24.0100  -14.0000
            20  C1x C    25.2700  -14.7000
            21  C1x C    25.0600  -16.1000
            22  C1a C    22.6800  -13.6500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12    7  11 1
            13   11  13 2
            14   12  14 1
            15   13  14 1
            16   12   3 1
            17   12  15 2
            18    8  16 1
            19   16  17 1
            20   17  18 1
            21   11  18 1
            22   16  19 1
            23   19  20 1
            24   20  21 1
            25   17  21 1
            26   16  22 1 #Down
///
ENTRY       D11427                      Drug
NAME        Hydromethylthionine (USAN)
FORMULA     C16H19N3S
EXACT_MASS  285.13
MOL_WEIGHT  285.4072
REMARK      Same as: C05721
            Chemical structure group: DG03014
EFFICACY    Tau protein inhibitor
COMMENT     Treatment of Alzheimer's disease (AD)
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 613-11-6
            PubChem: 384585404
ATOM        20
            1   C8y C    17.4301  -14.7558
            2   C8y C    17.4301  -16.2100
            3   S2x S    18.6073  -16.9025
            4   C8y C    19.8538  -16.2100
            5   C8y C    19.8538  -14.7558
            6   N5x N    18.6073  -14.0634
            7   C8x C    21.1003  -16.9025
            8   C8y C    22.2775  -16.2100
            9   C8x C    22.2775  -14.7558
            10  C8x C    21.1003  -14.0634
            11  C8x C    16.2529  -14.0634
            12  C8x C    15.0064  -14.7558
            13  C8y C    15.0064  -16.2100
            14  C8x C    16.2529  -16.9025
            15  N1c N    23.4547  -16.9025
            16  C1a C    24.6319  -16.2100
            17  C1a C    23.4547  -18.2875
            18  N1c N    13.8292  -16.9025
            19  C1a C    12.6520  -16.2100
            20  C1a C    13.8292  -18.2875
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    8  15 1
            18   15  16 1
            19   15  17 1
            20   13  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       D11428                      Drug
NAME        Vecabrutinib (USAN/INN)
FORMULA     C22H24ClF4N7O2
EXACT_MASS  529.1616
MOL_WEIGHT  529.9183
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
REMARK      Chemical structure group: DG03023
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1510829-06-7
            PubChem: 384585405
ATOM        36
            1   C8y C    20.9300  -17.6400
            2   N5x N    20.9300  -19.0400
            3   C8x C    19.7400  -19.7400
            4   N5x N    18.4800  -19.0400
            5   C8y C    18.4800  -17.6400
            6   C8y C    19.7400  -16.9400
            7   N1y N    17.2900  -16.9400
            8   C1x C    16.1000  -17.6400
            9   C1y C    14.8400  -16.9400
            10  C1y C    14.8400  -15.5400
            11  C1x C    16.0300  -14.8400
            12  C1x C    17.2900  -15.5400
            13  N1y N    13.6500  -17.6400
            14  C5x C    13.6500  -19.0400
            15  C1y C    12.3900  -19.7400
            16  C1x C    11.2000  -19.0400
            17  C1x C    11.2000  -17.6400
            18  C1x C    12.3900  -16.9400
            19  O5x O    14.8400  -19.7400
            20  N1b N    12.3900  -21.1400
            21  C8y C    11.2000  -21.8400
            22  C8x C    11.2000  -23.2400
            23  C8y C     9.9400  -23.9400
            24  C8x C     8.7500  -23.2400
            25  C8y C     8.7500  -21.8400
            26  C8x C     9.9400  -21.1400
            27  X   Cl    7.5600  -21.1400
            28  C1d C     9.9400  -25.3400
            29  X   F     8.5400  -25.3400
            30  X   F    11.3400  -25.3400
            31  X   F     9.9400  -26.7400
            32  X   F    19.7400  -15.5400
            33  N1a N    22.1200  -16.9400
            34  C5a C    13.6500  -14.8400
            35  N1a N    12.4600  -15.5400
            36  O5a O    13.6500  -13.4400
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    9  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   14  19 2
            22   15  20 1 #Down
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   23  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35    6  32 1
            36    1  33 1
            37   10  34 1 #Up
            38   34  35 1
            39   34  36 2
///
ENTRY       D11429                      Drug
NAME        Olorinab (USAN)
FORMULA     C18H23N5O3
EXACT_MASS  357.1801
MOL_WEIGHT  357.4069
EFFICACY    Analgesic, Cannabinoid receptor 2 agonist
TARGET      CNR2 [HSA:1269] [KO:K04278]
DBLINKS     CAS: 1268881-20-4
            PubChem: 384585406
ATOM        26
            1   N5x N    18.4800  -16.6600
            2   N4y N    18.4800  -18.0600
            3   C8y C    19.8100  -18.4800
            4   C8y C    20.6500  -17.3600
            5   C8y C    19.8100  -16.2400
            6   C1y C    20.6500  -19.6000
            7   C1y C    21.9800  -19.1800
            8   C1x C    21.9800  -17.7800
            9   C1x C    21.7700  -20.5800
            10  C5a C    20.2380  -14.9070
            11  O5a O    21.5981  -14.6130
            12  N1b N    19.2955  -13.8675
            13  C1c C    17.9521  -14.1579
            14  C1d C    16.9886  -13.0947
            15  C1a C    15.6416  -13.3856
            16  C1b C    17.5260  -15.4834
            17  O1a O    16.1356  -15.7838
            18  C1a C    17.9786  -12.1048
            19  C1a C    16.6263  -11.7424
            20  C8y C    17.3508  -18.8876
            21  C8x C    16.1404  -18.2126
            22  N4y N    15.0092  -18.9316
            23  C8x C    14.9613  -20.3315
            24  C8x C    16.1729  -21.0057
            25  N5x N    17.3741  -20.2866
            26  O3a O    13.7967  -18.2316
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     4   8 1
            10    6   9 1
            11    9   7 1
            12    5  10 1
            13   10  11 2
            14   10  12 1
            15   12  13 1
            16   13  14 1
            17   14  15 1
            18   13  16 1 #Down
            19   16  17 1
            20   14  18 1
            21   14  19 1
            22    2  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   22  26 2
///
ENTRY       D11430                      Drug
NAME        Nazartinib (USAN/INN)
FORMULA     C26H31ClN6O2
EXACT_MASS  494.2197
MOL_WEIGHT  495.0163
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03015
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1508250-71-2
            PubChem: 384585407
ATOM        35
            1   C8x C    20.0900  -17.9200
            2   C8x C    20.0900  -19.3200
            3   C8x C    18.9000  -20.0200
            4   C8y C    17.6400  -19.3200
            5   C8y C    17.6400  -17.9200
            6   C8y C    18.9000  -17.2200
            7   N5x N    16.3100  -19.7400
            8   C8y C    15.5400  -18.6200
            9   N4y N    16.3100  -17.5000
            10  N1b N    14.1400  -18.6200
            11  C5a C    13.4400  -19.8100
            12  C8y C    12.0400  -19.8100
            13  O5a O    14.1400  -21.0000
            14  C8x C    11.3400  -21.0000
            15  C8y C     9.9400  -21.0000
            16  N5x N     9.2400  -19.8100
            17  C8x C     9.9400  -18.6200
            18  C8x C    11.3400  -18.6200
            19  C1a C     9.2400  -22.1900
            20  X   Cl   18.9000  -15.8200
            21  C1y C    15.8900  -16.1700
            22  C1x C    17.0100  -13.9300
            23  C1x C    15.8900  -13.0200
            24  C1x C    14.5600  -13.3700
            25  N1y N    13.9300  -14.6300
            26  C1x C    17.0100  -15.3300
            27  C1x C    14.5600  -15.8900
            28  C5a C    12.7400  -15.3300
            29  C2b C    11.5500  -14.6300
            30  O5a O    12.7400  -16.7300
            31  C2b C    10.3600  -15.3300
            32  C1b C     9.1700  -14.6300
            33  N1c N     7.9800  -15.3300
            34  C1a C     6.7900  -14.6300
            35  C1a C     7.9800  -16.7300
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   15  19 1
            22    6  20 1
            23   21   9 1 #Up
            24   24  25 1
            25   22  26 1
            26   25  27 1
            27   23  24 1
            28   26  21 1
            29   22  23 1
            30   27  21 1
            31   25  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 1
///
ENTRY       D11431                      Drug
NAME        Tavapadon (USAN)
FORMULA     C19H16F3N3O3
EXACT_MASS  391.1144
MOL_WEIGHT  391.3438
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Dopamine receptor agonist
COMMENT     Treatment of Parkinson's disease, cognitive impairment, apathy in Alzheimer's disease
TARGET      DRD1 [HSA:1812] [KO:K04144]
            DRD5 [HSA:1816] [KO:K05840]
DBLINKS     CAS: 1643489-24-0
            PubChem: 384585408
            PDB-CCD: 86W
ATOM        28
            1   C8x C     7.9100  -13.5800
            2   C8x C     7.9100  -14.9800
            3   C8y C     9.1224  -15.6800
            4   C8y C    10.3349  -14.9800
            5   N5x N    10.3349  -13.5800
            6   C8x C     9.1224  -12.8800
            7   C1d C     9.1224  -17.0798
            8   O2a O    11.5660  -15.6910
            9   X   F     7.7224  -17.0798
            10  X   F    10.5224  -17.0798
            11  X   F     9.1224  -18.4798
            12  C8y C    12.7712  -14.9953
            13  C8x C    13.9535  -15.6781
            14  C8y C    15.1660  -14.9783
            15  C8y C    15.1662  -13.5783
            16  C8x C    13.9838  -12.8955
            17  C8x C    12.7713  -13.5953
            18  C8y C    16.3956  -12.8684
            19  C8y C    17.6013  -13.5645
            20  C8y C    18.8137  -12.8645
            21  N4x N    18.8138  -11.4645
            22  C8y C    17.6082  -10.7684
            23  N4y N    16.3957  -11.4684
            24  C1a C    17.6015  -14.9796
            25  O5x O    20.0451  -13.5754
            26  O5x O    17.6085   -9.3804
            27  C1a C    15.1767  -10.7644
            28  C1a C    16.3970  -15.6893
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     7   9 1
            10    7  10 1
            11    7  11 1
            12    8  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   19  24 1
            27   20  25 2
            28   22  26 2
            29   23  27 1
            30   14  28 1
///
ENTRY       D11432                      Drug
NAME        Islatravir (USAN)
FORMULA     C12H12FN5O3
EXACT_MASS  293.0924
MOL_WEIGHT  293.2538
REMARK      Chemical structure group: DG03126
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 865363-93-5
            PubChem: 384585409
ATOM        21
            1   N4y N    19.3200  -15.4000
            2   C8y C    20.5100  -16.2400
            3   C1y C    17.9900  -15.8200
            4   C8x C    19.8100  -14.0700
            5   C8y C    21.6300  -15.4000
            6   N5x N    20.6500  -17.7100
            7   O2x O    16.8000  -14.9800
            8   C1x C    17.5000  -17.2200
            9   N5x N    21.2100  -14.0700
            10  C8y C    22.8900  -15.9600
            11  C8y C    21.9100  -18.2700
            12  C1z C    15.6800  -15.8200
            13  C1y C    16.1000  -17.2200
            14  N5x N    23.0300  -17.4300
            15  N1a N    24.0100  -15.1900
            16  O1a O    15.3300  -18.3400
            17  C1b C    14.4900  -15.1200
            18  O1a O    13.3000  -15.8200
            19  C3b C    14.4900  -16.5200
            20  C3a C    13.2300  -17.2200
            21  X   F    22.0500  -19.6700
BOND        23
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   13  16 1 #Down
            16    5   9 1
            17   11  14 1
            18   12  13 1
            19   12  17 1 #Up
            20   17  18 1
            21   12  19 1 #Down
            22   19  20 3
            23   11  21 1
///
ENTRY       D11433                      Drug
NAME        Vopratelimab (USAN/INN)
FORMULA     C6488H9986N1726O2014S44
EXACT_MASS  145709.9757
MOL_WEIGHT  145799.9262
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYWMDWVRQA PGKGLVWVSN IDEDGSITEY
            SPFVKGRFTI SRDNAKNTLY LQMNSLRAED TAVYYCTRWG RFGFDSWGQG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL SGSFNYLTWY QQKPGQPPKL LIFYASTRHT
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCHHHYNAPP TFGPGTKVDI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L218, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'218, H'261-H'321, H'367-H'425, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-inducible T-cell costimulator antibody
COMMENT     Monoclonal antibody
TARGET      ICOS (CD278) [HSA:29851] [KO:K06713]
DBLINKS     CAS: 2039148-04-2
            PubChem: 384585410
///
ENTRY       D11434                      Drug
NAME        Nazartinib mesylate (USAN);
            Nazartinib mesylate trihydrate
FORMULA     C26H31ClN6O2. CH4SO3. 3H2O
EXACT_MASS  644.2395
MOL_WEIGHT  645.1678
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03015
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1784778-10-4
            PubChem: 384585411
ATOM        43
            1   C8x C    25.3571  -16.5311
            2   C8x C    25.3571  -17.9321
            3   C8x C    24.1663  -18.6325
            4   C8y C    22.8354  -17.9321
            5   C8y C    22.8354  -16.5311
            6   C8y C    24.1663  -15.7606
            7   N5x N    21.5045  -18.3524
            8   C8y C    20.7340  -17.2316
            9   N4y N    21.5045  -16.0408
            10  N1b N    19.3330  -17.2316
            11  C5a C    18.6325  -18.4224
            12  C8y C    17.2316  -18.4224
            13  O5a O    19.3330  -19.6132
            14  C8x C    16.5311  -19.6132
            15  C8y C    15.1302  -19.6132
            16  N5x N    14.4297  -18.4224
            17  C8x C    15.1302  -17.2316
            18  C8x C    16.5311  -17.2316
            19  C1a C    14.4297  -20.8040
            20  X   Cl   24.1663  -14.3597
            21  C1y C    21.0842  -14.7099
            22  C1x C    22.2050  -12.4684
            23  C1x C    21.0842  -11.5578
            24  C1x C    19.7533  -11.9080
            25  N1y N    19.1229  -13.1689
            26  C1x C    22.2050  -13.8693
            27  C1x C    19.7533  -14.4297
            28  C5a C    17.9321  -13.8693
            29  C2b C    16.7413  -13.1689
            30  O5a O    17.9321  -15.2703
            31  C2b C    15.5505  -13.8693
            32  C1b C    14.3597  -13.1689
            33  N1c N    13.1689  -13.8693
            34  C1a C    11.9781  -13.1689
            35  C1a C    13.1689  -15.2703
            36  S4a S    29.4700  -14.8400
            37  O1d O    29.4700  -13.4400
            38  O1d O    29.4700  -16.2400
            39  C1a C    28.0700  -14.8400
            40  O1d O    30.8700  -14.8400
            41  O0  O    30.2400  -19.6700
            42  O0  O    30.2400  -19.6700
            43  O0  O    30.2400  -19.6700
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   12  18 1
            21   15  19 1
            22    6  20 1
            23   21   9 1 #Up
            24   24  25 1
            25   22  26 1
            26   25  27 1
            27   23  24 1
            28   26  21 1
            29   22  23 1
            30   27  21 1
            31   25  28 1
            32   28  29 1
            33   28  30 2
            34   29  31 2
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 1
            39   36  37 2
            40   36  38 2
            41   36  39 1
            42   36  40 1
BRACKET     1    27.9300  -20.3700   27.9300  -18.6200
            1    31.0800  -18.6200   31.0800  -20.3700
            1  3
  ORIGINAL  1   41
  REPEAT    1   42  43
///
ENTRY       D11435                      Drug
NAME        Nimacimab (USAN)
FORMULA     C6440H9914N1714O2014S44
EXACT_MASS  144893.3754
MOL_WEIGHT  144982.7606
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYEFS YYWMNWVRQA PGQGLEWMGQ IYPGDGETKY
            AQKFQGRVTI TADKSTSTAY MELSSLRSED TAVYYCARSH GNYLPYWGQG TLVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SSYLHWYQQK PGQAPRLLIY STSNLASGIP
            ARFSGSGSGT DFTLTISRLE PEDFAVYYCH QYHRSPPTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H131-L215, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L'215, H'144-H'200, H'258-H'318, H'364-H'422, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Anti-inflammatory
COMMENT     Monoclonal antibody
            Treatment of non-alcoholic steatohepatitis (NASH) and other cardiometabolic diseases associated with dysregulation of the endocannabinoid system (ECS)
TARGET      CNR1 [HSA:1268] [KO:K04277]
DBLINKS     CAS: 2098636-09-8
            PubChem: 384585412
///
ENTRY       D11436                      Drug
NAME        Risuteganib (USAN)
FORMULA     C22H39N9O11S
EXACT_MASS  637.249
MOL_WEIGHT  637.6638
EFFICACY    Angiogenesis inhibitor
COMMENT     Treatment of diabetic macular edema, choroidal neovascularization and posterior vitreous detachment
DBLINKS     CAS: 1307293-62-4
            PubChem: 384585413
ATOM        43
            1   C2c C     4.3400  -14.7000
            2   N1b N     5.5300  -15.4000
            3   N1a N     3.1500  -15.4000
            4   N2a N     4.3400  -13.3000
            5   C1b C     6.7200  -14.7000
            6   C1b C     7.9100  -15.4000
            7   C1b C     9.1000  -14.7000
            8   C1c C    10.2900  -15.4000
            9   C5a C    11.4800  -14.7000
            10  N1b N    12.6700  -15.4000
            11  C1b C    13.8600  -14.7000
            12  O5a O    11.4800  -13.3000
            13  N1b N    10.2900  -16.8000
            14  C5a C     9.1000  -17.5000
            15  C1b C     7.9100  -16.8000
            16  N1a N     6.7200  -17.5000
            17  O5a O     9.1000  -18.9000
            18  C5a C    15.0500  -15.4000
            19  N1b N    16.2400  -14.7000
            20  O5a O    15.0500  -16.8000
            21  C1c C    17.4300  -15.4000
            22  C1b C    18.6200  -14.7000
            23  S4a S    19.8100  -15.4000
            24  C5a C    17.4300  -16.8000
            25  O5a O    18.6200  -17.5000
            26  N1b N    16.2400  -17.5000
            27  C1c C    16.2400  -18.9000
            28  C1c C    15.0500  -19.6000
            29  C1a C    13.8600  -18.9000
            30  C5a C    17.4300  -19.6000
            31  O5a O    18.6200  -18.9000
            32  N1y N    17.4300  -21.0000
            33  C1x C    16.3100  -21.8400
            34  C1x C    16.7300  -23.1700
            35  C1x C    18.1300  -23.1700
            36  C1y C    18.5500  -21.8400
            37  O1a O    15.0500  -21.0000
            38  C6a C    19.7400  -21.1400
            39  O6a O    20.9300  -21.8400
            40  O6a O    19.7400  -19.7400
            41  O1d O    21.0000  -14.7000
            42  O1d O    19.8100  -16.8000
            43  O1d O    21.0000  -16.1000
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    9  12 2
            12    8  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   14  17 2
            17   11  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   21  24 1 #Up
            24   24  25 2
            25   24  26 1
            26   27  26 1 #Down
            27   27  28 1
            28   28  29 1
            29   27  30 1
            30   30  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   32  36 1
            37   28  37 1 #Down
            38   38  39 1
            39   36  38 1 #Down
            40   38  40 2
            41   23  41 2
            42   23  42 2
            43   23  43 1
///
ENTRY       D11437                      Drug
NAME        Parsaclisib (USAN/INN)
FORMULA     C20H22ClFN6O2
EXACT_MASS  432.1477
MOL_WEIGHT  432.8791
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG03025
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CD [HSA:5293] [KO:K00922]
DBLINKS     CAS: 1426698-88-5
            PubChem: 384585414
ATOM        30
            1   N5x N     6.8600  -15.4000
            2   C8x C     6.8600  -16.8000
            3   N5x N     8.0500  -17.5000
            4   C8y C     9.3100  -16.8000
            5   C8y C     9.3100  -15.4000
            6   C8y C     8.0500  -14.7000
            7   N4y N    10.6400  -17.2200
            8   N5x N    11.4100  -16.1000
            9   C8y C    10.6400  -14.9800
            10  C1c C    11.8300  -17.9200
            11  C8y C    13.0200  -17.2200
            12  C8y C    14.2381  -17.9101
            13  C8y C    15.3748  -17.2003
            14  C8y C    15.4334  -15.8003
            15  C8y C    14.2153  -15.1102
            16  C8x C    13.0086  -15.8200
            17  C1a C    11.8300  -19.3200
            18  N1a N     8.0328  -13.3001
            19  C1a C    11.0954  -13.6561
            20  X   Cl   14.2040  -13.7200
            21  X   F    16.6067  -15.1102
            22  O2a O    14.1984  -19.3188
            23  C1y C    16.6121  -17.9205
            24  C1x C    16.7532  -19.3105
            25  N1x N    18.1187  -19.6058
            26  C5x C    18.8215  -18.3984
            27  C1x C    17.8904  -17.3569
            28  O5x O    20.2215  -18.2563
            29  C1b C    15.3996  -20.0582
            30  C1a C    15.3658  -21.4896
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   10  17 1 #Down
            20    6  18 1
            21    9  19 1
            22   15  20 1
            23   14  21 1
            24   12  22 1
            25   23  13 1 #Up
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   26  28 2
            32   22  29 1
            33   29  30 1
///
ENTRY       D11438                      Drug
NAME        Bemcentinib (USAN/INN)
FORMULA     C30H34N8
EXACT_MASS  506.2906
MOL_WEIGHT  506.6446
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      AXL [HSA:558] [KO:K05115]
INTERACTION  
DBLINKS     CAS: 1037624-75-1
            PubChem: 384585415
ATOM        38
            1   C8y C    12.0400  -11.9700
            2   C8x C    12.0400  -13.3700
            3   C8x C    13.2300  -14.0700
            4   C8y C    14.4900  -13.3700
            5   C8x C    14.4900  -11.9700
            6   C8y C    13.2300  -11.2700
            7   C1x C    10.3600  -10.0100
            8   C1y C    11.2700   -8.8900
            9   C1x C    12.6700   -8.8900
            10  C1x C    13.5100   -9.9400
            11  C1x C    10.7100  -11.4100
            12  N1b N    15.6800  -14.0700
            13  C8y C    16.9400  -13.3700
            14  N5x N    18.0600  -14.2100
            15  N4y N    19.1800  -13.4400
            16  C8y C    18.7600  -12.0400
            17  N5x N    17.3600  -12.0400
            18  C8y C    20.3700  -14.1400
            19  N5x N    20.3700  -15.5400
            20  N5x N    21.6300  -16.2400
            21  C8y C    22.8200  -15.5400
            22  C8y C    22.8200  -14.1400
            23  C8x C    21.6300  -13.4400
            24  C1x C    23.9400  -13.2300
            25  C1x C    25.2700  -13.5800
            26  C1x C    25.9000  -14.8400
            27  C8y C    25.2700  -16.1000
            28  C8y C    23.9400  -16.3800
            29  C8x C    23.5048  -17.7106
            30  C8x C    24.4395  -18.7529
            31  C8x C    25.7695  -18.4729
            32  C8x C    26.2048  -17.1422
            33  N1a N    19.5957  -10.9168
            34  N1y N    10.6683   -7.6259
            35  C1x C    11.3288   -6.4112
            36  C1x C    10.3777   -5.4076
            37  C1x C     9.1293   -6.0021
            38  C1x C     9.3089   -7.3731
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     9  10 1
            8     7  11 1
            9     8   9 1
            10   11   1 1
            11    7   8 1
            12   10   6 1
            13    4  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   15  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   25  26 1
            28   26  27 1
            29   24  25 1
            30   21  28 1
            31   22  24 1
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   27  32 2
            38   16  33 1
            39    8  34 1 #Down
            40   34  35 1
            41   35  36 1
            42   36  37 1
            43   37  38 1
            44   34  38 1
///
ENTRY       D11439                      Drug
NAME        Lucerastat (JAN/USAN/INN)
FORMULA     C10H21NO4
EXACT_MASS  219.1471
MOL_WEIGHT  219.278
EFFICACY    Glucosylceramide synthase inhibitor
COMMENT     Treatment of Fabry disease
TARGET      UGCG [HSA:7357] [KO:K00720]
DBLINKS     CAS: 141206-42-0
            PubChem: 384585416
ATOM        15
            1   C1y C    11.0778  -21.2631
            2   C1y C    12.3010  -21.9441
            3   C1y C    13.5024  -21.2253
            4   C1x C    13.4806  -19.8255
            5   N1y N    12.2574  -19.1445
            6   C1y C    11.0560  -19.8633
            7   O1a O    14.7255  -21.9062
            8   O1a O    12.3229  -23.3439
            9   O1a O     9.8765  -21.9819
            10  C1b C     9.8330  -19.1823
            11  O1a O     8.6148  -19.9110
            12  C1b C    12.2351  -17.7229
            13  C1b C    13.4291  -17.0084
            14  C1b C    14.6613  -17.6943
            15  C1a C    15.8327  -16.9933
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Down
            8     2   8 1 #Up
            9     1   9 1 #Up
            10    6  10 1 #Up
            11   10  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
///
ENTRY       D11440                      Drug
NAME        Bimiralisib (USAN/INN)
FORMULA     C17H20F3N7O2
EXACT_MASS  411.1631
MOL_WEIGHT  411.3816
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1225037-39-7
            PubChem: 384585417
            PDB-CCD: A3W
ATOM        29
            1   C1x C    16.8322  -11.7335
            2   C1x C    16.8322  -13.1304
            3   N1y N    18.0195  -13.8288
            4   C1x C    19.2766  -13.1304
            5   C1x C    19.2766  -11.7335
            6   O2x O    18.0195  -11.0351
            7   C8y C    18.0195  -15.2256
            8   N5x N    16.8322  -15.9241
            9   C8y C    16.8322  -17.3209
            10  N5x N    18.0195  -18.0193
            11  C8y C    19.2766  -17.3209
            12  N5x N    19.2766  -15.9241
            13  N1y N    15.6448  -18.0193
            14  C1x C    14.4575  -17.3209
            15  C1x C    13.2004  -18.0193
            16  O2x O    13.2004  -19.4162
            17  C1x C    14.3877  -20.1146
            18  C1x C    15.6448  -19.4162
            19  C8y C    20.4640  -18.0193
            20  C8y C    20.4640  -19.4162
            21  C8x C    21.7211  -20.1146
            22  C8y C    22.9085  -19.4162
            23  N5x N    22.9085  -18.0193
            24  C8x C    21.7211  -17.3209
            25  C1d C    19.2766  -20.1146
            26  X   F    18.5782  -18.9273
            27  X   F    19.9751  -21.3019
            28  X   F    18.0195  -20.8130
            29  N1a N    24.0958  -20.1146
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   11  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   20  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
            32   22  29 1
///
ENTRY       D11441                      Drug
NAME        Aprocitentan (USAN/INN)
FORMULA     C16H14Br2N6O4S
EXACT_MASS  543.9164
MOL_WEIGHT  546.1932
EFFICACY    Antihypertensive
COMMENT     Treatment of hypertension
TARGET      EDNR [HSA:1909 1910] [KO:K04197 K04198]
DBLINKS     CAS: 1103522-45-7
            PubChem: 384585418
ATOM        29
            1   S4a S    15.0073  -13.1840
            2   N1b N    16.1995  -13.8852
            3   N1a N    13.8151  -13.8852
            4   O3c O    15.9891  -12.2022
            5   O3c O    14.0255  -12.2022
            6   C8y C    16.1995  -15.2878
            7   N5x N    15.0073  -15.9891
            8   C8x C    15.0073  -17.3916
            9   N5x N    16.1995  -18.0929
            10  C8y C    17.3916  -17.3916
            11  C8y C    17.3916  -15.9891
            12  C8y C    18.5838  -15.2878
            13  C8x C    19.8461  -15.9891
            14  C8x C    21.1084  -15.2878
            15  C8y C    21.1084  -13.8852
            16  C8x C    19.9162  -13.1840
            17  C8x C    18.5838  -13.8852
            18  X   Br   22.3005  -13.1840
            19  O2a O    18.5838  -18.0929
            20  C1b C    19.8461  -17.3916
            21  C1b C    21.0382  -18.0929
            22  O2a O    22.2304  -17.3916
            23  C8y C    23.4226  -18.0929
            24  N5x N    23.4226  -19.4954
            25  C8x C    24.6849  -20.1967
            26  C8y C    25.8770  -19.4954
            27  C8x C    25.8770  -18.0929
            28  N5x N    24.6849  -17.3916
            29  X   Br   27.0692  -20.1967
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   15  18 1
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
///
ENTRY       D11442                      Drug
NAME        Nanatinostat (USAN)
FORMULA     C20H19FN6O2
EXACT_MASS  394.1554
MOL_WEIGHT  394.4023
EFFICACY    Anti-inflammatory, Antinepolastic, Histone deacetylase inhibitor
COMMENT     Treatment of cancer and inflammatory diseases
TARGET      HDAC1 [HSA:3065] [KO:K06067]
            HDAC2 [HSA:3066] [KO:K06067]
            HDAC3 [HSA:8841] [KO:K11404]
            HDAC8 [HSA:55869] [KO:K11405]
DBLINKS     CAS: 1256448-47-1
            PubChem: 384585419
ATOM        29
            1   C8x C     7.9800  -17.2200
            2   C8y C     7.9800  -18.6200
            3   C8x C     9.1700  -19.3200
            4   C8y C    10.4300  -18.6200
            5   C8y C    10.4300  -17.2200
            6   C8x C     9.1700  -16.5200
            7   C8x C    11.6200  -19.3200
            8   C8x C    12.8100  -18.6200
            9   C8y C    12.8100  -17.2200
            10  N5x N    11.6200  -16.5200
            11  X   F     6.7900  -19.3200
            12  C1b C    14.0000  -16.5200
            13  N1b N    15.1900  -17.2200
            14  C1y C    16.3800  -16.5200
            15  C1y C    17.7800  -16.5200
            16  C1y C    17.0800  -15.3300
            17  C1x C    19.1281  -16.2220
            18  N1y N    19.2612  -14.8478
            19  C1x C    17.9955  -14.2965
            20  C8y C    20.4629  -14.1409
            21  N5x N    21.6632  -14.8210
            22  C8x C    22.8700  -14.1113
            23  C8y C    22.8587  -12.7113
            24  C8x C    21.6584  -12.0312
            25  N5x N    20.4517  -12.7409
            26  C5a C    24.0755  -11.9953
            27  N1b N    25.2862  -12.6808
            28  O5a O    24.0635  -10.5701
            29  O1b O    26.4852  -11.9748
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13    9  12 1
            14   12  13 1
            15   14  13 1 #Down
            16   14  15 1
            17   15  16 1
            18   16  14 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   16  19 1
            23   18  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   20  25 1
            30   23  26 1
            31   26  27 1
            32   26  28 2
            33   27  29 1
///
ENTRY       D11443                      Drug
NAME        Garetosmab (USAN);
            Garetosmab (genetical recombination) (JAN)
FORMULA     C6472H10004N1712O2024S42
EXACT_MASS  145436.0785
MOL_WEIGHT  145525.6682
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCTVSGGSFS SHFWSWIRQP PGKGLEWIGY ILYTGGTSFN
            PSLKSRVSMS VGTSKNQFSL KLSSVTAADT AVYYCARARS GITFTGIIVP GSFDIWGQGT
            MVTVSSASTK GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE
            QFNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            QEEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK
            SRWQEGNVFS CSVMHEALHN HYTQKSLSLS LGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H95, H140-L215, H153-H209, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'95, H'140-L'215, H'153-H'209, H'267-H'327, H'373-H'431, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Activin modulator
COMMENT     Monoclonal antibody
            Prevention and treatment of heterotopic ossification in patients with fibrodysplasia ossificans progressive (FOP)
DBLINKS     CAS: 2097125-54-5
            PubChem: 384585420
///
ENTRY       D11444                      Drug
NAME        Tazemetostat (USAN/INN)
FORMULA     C34H44N4O4
EXACT_MASS  572.3363
MOL_WEIGHT  572.7376
CLASS       Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG02864  SLC47A1 inhibitor
             DG03110  SLC47A2 inhibitor
REMARK      ATC code: L01XX72
            Chemical structure group: DG03020
            Product (DG03020): D11485<JP/US>
EFFICACY    Antineoplastic, histone methyltransferase inhibitor
TARGET      EZH2 [HSA:2146] [KO:K11430]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: SLC47A1 [HSA:55244], SLC47A2 [HSA:146802]
DBLINKS     CAS: 1403254-99-8
            PubChem: 384585421
ATOM        42
            1   C1x C     6.7900  -15.2600
            2   O2x O     6.7900  -16.6600
            3   C1x C     8.0024  -17.3600
            4   C1x C     9.2149  -16.6600
            5   N1y N     9.2149  -15.2600
            6   C1x C     8.0024  -14.5600
            7   C1b C    10.4460  -14.5490
            8   C8y C    11.6512  -15.2447
            9   C8x C    11.6516  -16.6596
            10  C8x C    12.8642  -17.3593
            11  C8y C    14.0765  -16.6589
            12  C8x C    14.0760  -15.2439
            13  C8x C    12.8634  -14.5443
            14  C8y C    15.2847  -17.3560
            15  C8x C    15.2852  -18.7598
            16  C8y C    16.4979  -19.4594
            17  C8y C    17.7101  -18.7590
            18  C8y C    17.7096  -17.3552
            19  C8x C    16.4969  -16.6556
            20  C5a C    18.9200  -16.6558
            21  N1b N    20.1193  -17.3479
            22  O5a O    18.9196  -15.2601
            23  C1b C    21.3043  -16.6633
            24  C8y C    22.4972  -17.3517
            25  C8y C    22.4976  -18.7597
            26  N4x N    23.7103  -19.4594
            27  C8y C    24.9225  -18.7590
            28  C8x C    24.9221  -17.3510
            29  C8y C    23.7094  -16.6513
            30  C1a C    23.7091  -15.2602
            31  C1a C    26.1337  -19.4578
            32  O5x O    21.2647  -19.4723
            33  C1a C    18.9231  -19.4588
            34  N1c N    16.4983  -20.8598
            35  C1y C    17.7272  -21.5690
            36  C1b C    15.3024  -21.5509
            37  C1x C    17.7274  -22.9599
            38  C1x C    18.9400  -23.6597
            39  O2x O    20.1523  -22.9595
            40  C1x C    20.1521  -21.5686
            41  C1x C    18.9396  -20.8688
            42  C1a C    14.1144  -20.8655
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   24  29 2
            33   29  30 1
            34   27  31 1
            35   25  32 2
            36   17  33 1
            37   16  34 1
            38   34  35 1
            39   34  36 1
            40   35  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   35  41 1
            46   36  42 1
///
ENTRY       D11445                      Drug
NAME        Vofatamab (USAN)
FORMULA     C6496H10040N1716O2050S44
EXACT_MASS  146296.1844
MOL_WEIGHT  146386.352
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFT STGISWVRQA PGKGLEWVGR IYPTSGSTNY
            ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCARTY GIYDLYVDYT EYVMDYWGQG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP
            APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            LPPSREEMTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDVD TSLAWYKQKP GKAPKLLIYS ASFLYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ STGHPQTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H154-H210, H230-L214, H236-H'236, H239-H'239, H271-H331, H377-H435, H'22-H'96, H'154-H'210, H'230-L'214, H'271-H'331, H'377-H'435, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-FGFR-3 antibody
COMMENT     Monoclonal antibody
            Treatment of relapsed or refractory advanced urothelial cell carcinoma (UCC)
TARGET      FGFR3 (CD333) [HSA:2261] [KO:K05094]
DBLINKS     CAS: 1312305-12-6
            PubChem: 384585422
///
ENTRY       D11446                      Drug
NAME        Esuberaprost potassium (USAN)
FORMULA     C24H29O5. K
EXACT_MASS  436.1652
MOL_WEIGHT  436.5824
REMARK      Chemical structure group: DG01839
EFFICACY    Antihypertensive, Prostaglandin I2 receptor agonist
COMMENT     Treatment of pulmonary arterial hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
DBLINKS     CAS: 1416252-97-5
            PubChem: 384585423
ATOM        30
            1   C1y C    16.0434  -19.1823
            2   C1b C    21.9026  -20.0193
            3   C3b C    23.1582  -19.2520
            4   C3b C    24.3440  -18.4150
            5   C2b C    17.0897  -20.0193
            6   C2b C    18.4150  -19.2520
            7   C1c C    19.5311  -20.0193
            8   O1a O    19.5311  -21.4144
            9   C1c C    20.7169  -19.2520
            10  C1a C    20.7169  -18.2057
            11  C1y C    16.0434  -17.7872
            12  C1y C    14.7879  -17.4385
            13  C1x C    13.9508  -18.4848
            14  C1y C    14.7879  -19.6008
            15  O1a O    14.4391  -20.9959
            16  C1a C    26.0181  -17.4385
            17  C8y C    16.8804  -16.7409
            18  C8y C    16.0434  -15.6249
            19  O2x O    14.7879  -16.0434
            20  C8x C    18.2755  -16.6014
            21  C8x C    18.8335  -15.2761
            22  C8x C    17.9965  -14.1601
            23  C8y C    16.6014  -14.2996
            24  C1b C    15.7644  -13.2533
            25  C1b C    14.4391  -13.2533
            26  C1b C    13.6718  -12.2070
            27  C6a C    12.2768  -12.2070
            28  O6a O    11.3002  -10.9514 #-
            29  O6a O    11.5792  -13.3928
            30  Z   K     9.5900  -10.8500 #+
BOND        31
            1     2   3 1
            2     3   4 3
            3     5   6 2
            4     6   7 1
            5     7   8 1 #Down
            6     7   9 1
            7     2   9 1
            8     9  10 1 #Up
            9     1   5 1 #Up
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  14 1
            15   14  15 1 #Down
            16    4  16 1
            17   17  18 1
            18   18  19 1
            19   11  17 1 #Down
            20   12  19 1 #Down
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       D11447                      Drug
NAME        Arfolitixorin (USAN/INN)
FORMULA     C20H23N7O6
EXACT_MASS  457.171
MOL_WEIGHT  457.4399
EFFICACY    Antineoplastic, Neoadjuvant
COMMENT     Treatment of advanced metastatic colorectal cancer and a s a rescue drug after high-dose methotrexate treatment
DBLINKS     CAS: 31690-11-6
            PubChem: 384585424
            PDB-CCD: MEF MHF
ATOM        33
            1   N5x N    10.7198  -16.6752
            2   C8y C    10.0892  -17.9364
            3   N4x N    10.7198  -19.0574
            4   C8y C    12.1911  -19.0574
            5   C8y C    12.8217  -17.8663
            6   C8y C    12.1211  -16.6752
            7   N1x N    12.8918  -20.3186
            8   C1x C    14.2931  -20.3186
            9   C1y C    14.9236  -18.9874
            10  N1y N    14.2230  -17.8663
            11  C1x C    16.2549  -18.7772
            12  N1y N    16.4650  -17.2358
            13  C1x C    15.1338  -16.7453
            14  O5x O    12.7517  -15.4141
            15  N1a N     8.6879  -17.9363
            16  C8y C    17.7262  -16.5351
            17  C8x C    18.9173  -17.3058
            18  C8x C    20.1084  -16.6052
            19  C8y C    20.1084  -15.2039
            20  C8x C    18.9173  -14.5033
            21  C8x C    17.7262  -15.1338
            22  C5a C    21.3695  -14.5033
            23  N1b N    22.5606  -15.2740
            24  O5a O    21.3695  -13.1020
            25  C1c C    23.7517  -14.5733
            26  C1b C    24.9428  -15.2740
            27  C1b C    26.2040  -14.6434
            28  C6a C    23.8218  -13.1720
            29  O6a O    25.0129  -12.4714
            30  O6a O    22.6307  -12.4714
            31  C6a C    27.3250  -15.3440
            32  O6a O    28.5861  -14.6434
            33  O6a O    27.3250  -16.6752
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   10  13 1
            16    6  14 2
            17    2  15 1
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 1 #Down
            32   28  29 1
            33   28  30 2
            34   27  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       D11448                      Drug
NAME        Elismetrep (USAN/INN)
FORMULA     C27H21F3N2O5S
EXACT_MASS  542.1123
MOL_WEIGHT  542.5263
EFFICACY    Analgesic, Neuroprotectant
COMMENT     Treatment of moderate to severe vasomotor symptoms (VMS) associated with menopause
DBLINKS     CAS: 1400699-64-0
            PubChem: 384585425
ATOM        38
            1   C8x C    11.9700  -15.3300
            2   C8x C    11.9700  -16.7300
            3   C8x C    13.1600  -17.4300
            4   C8x C    14.4200  -16.7300
            5   C8y C    14.4200  -15.3300
            6   C8y C    13.1600  -14.6300
            7   C8y C    15.6100  -14.6300
            8   C8y C    15.6100  -13.2300
            9   N5x N    14.4200  -12.5300
            10  C8x C    13.1600  -13.2300
            11  N1c N    16.8000  -12.5300
            12  S4a S    17.9900  -13.2300
            13  C1b C    16.8000  -11.1300
            14  C8y C    15.6100  -10.4300
            15  C8x C    15.6100   -9.0300
            16  C8x C    14.3500   -8.3300
            17  C8y C    13.1600   -9.0300
            18  C8x C    13.1600  -10.4300
            19  C8x C    14.3500  -11.1300
            20  O2a O    11.9700   -8.3300
            21  C1d C    10.7800   -9.0300
            22  X   F     9.5200   -9.7300
            23  X   F    10.0800   -7.8400
            24  X   F    11.4800  -10.2200
            25  C8y C    19.1800  -12.5300
            26  O3c O    17.2900  -14.4200
            27  O3c O    18.6900  -14.4200
            28  C8x C    20.3700  -13.2300
            29  C8x C    21.6300  -12.5300
            30  C8y C    21.6300  -11.1300
            31  C8x C    20.4400  -10.4300
            32  C8x C    19.1800  -11.1300
            33  C6a C    22.8200  -10.4300
            34  O6a O    24.0100  -11.1300
            35  O6a O    22.8200   -9.0300
            36  C1y C    16.8000  -15.3300
            37  C1x C    18.2000  -15.3300
            38  C1x C    17.5000  -16.5200
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   12  25 1
            28   12  26 2
            29   12  27 2
            30   25  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   25  32 1
            36   30  33 1
            37   33  34 1
            38   33  35 2
            39    7  36 1
            40   36  37 1
            41   37  38 1
            42   38  36 1
///
ENTRY       D11449                      Drug
NAME        Etokimab (USAN)
FORMULA     C6534H10088N1724O2018S46
EXACT_MASS  146464.6915
MOL_WEIGHT  146555.3425
SEQUENCE    (Heavy chain)
            QVQLMQSGAE VKKPGASVKV SCKASGYTFT SYWMHWVRQA PGQGLEWMGT IYPRNSNTDY
            NQKFKARVTM TRDTSTSTVY MELSSLRSED TAVYYCARPL YYYLTSPPTL FWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQLTQSPSF LSASVGDRVT ITCKASQDVG TAVAWYQQKP GKAPKLLIYW ASTRHTGVPS
            RFSGSGSGTE FTLTISSLQP EDFATYYCQQ AKTYPFTFGS GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Anti-interleukin 33 antibody
COMMENT     Monoclonal antibody
            Treatment of patients with peanut allergy, dermatitis, and asthma
TARGET      IL33 [HSA:90865] [KO:K12967]
DBLINKS     CAS: 2022981-44-6
            PubChem: 384585426
///
ENTRY       D11450                      Drug
NAME        Maftivimab (USAN)
FORMULA     C6368H9886N1706O2008S46
EXACT_MASS  143857.1063
MOL_WEIGHT  143945.8478
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTSS SYAMNWVRQA PGKGLEWVST ISGMGGSTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKRG YPHSFDIWGQ GTMVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SFLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFAYTTCQQ SYSTLTFGQG TRLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L213, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'213, H'262-H'322, H'368-H'426, L23-L88, L133-L193, L'23-L'88, L'133-L'193)
  TYPE      Peptide
REMARK      Product (mixture): D11922<US>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of Ebola virus disease
TARGET      Zaire ebolavirus glycoprotein [KO:K24534]
DBLINKS     CAS: 2135632-36-7
            PubChem: 384585427
///
ENTRY       D11451                      Drug
NAME        Clascoterone (USAN);
            Winlevi (TN)
FORMULA     C24H34O5
EXACT_MASS  402.2406
MOL_WEIGHT  402.5238
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
REMARK      ATC code: D10AX06
            Product: D11451<US>
EFFICACY    Anti-acne, Androgen receptor antagonist
  DISEASE   Acne vulgaris [DS:H01445]
COMMENT     Treatment of acne vulgaris and androgenetic alopecia
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 19608-29-8
            PubChem: 384585428
ATOM        29
            1   C1x C     8.1900  -16.1700
            2   C5x C     8.1900  -17.5700
            3   C2x C     9.4024  -18.2700
            4   C2y C    10.6149  -17.5700
            5   C1z C    10.6149  -16.1700
            6   C1x C     9.4024  -15.4700
            7   C1x C    11.8273  -18.2700
            8   C1x C    13.0397  -17.5700
            9   C1y C    13.0397  -16.1700
            10  C1y C    11.8273  -15.4700
            11  C1y C    14.2522  -15.4700
            12  C1z C    14.2522  -14.0700
            13  C1x C    13.0397  -13.3700
            14  C1x C    11.8273  -14.0700
            15  C1x C    16.6770  -15.4700
            16  C1x C    16.6770  -14.0700
            17  C1z C    15.4646  -13.3700
            18  O5x O     6.9776  -18.2700
            19  C1a C    10.6149  -14.7700
            20  C5a C    15.4646  -11.9700
            21  O7a O    16.6770  -12.6700
            22  C1b C    16.6811  -11.2677
            23  O5a O    14.2562  -11.2723
            24  C1a C    14.2522  -12.6000
            25  C7a C    17.8766  -13.3627
            26  C1b C    19.0659  -12.6760
            27  O6a O    17.8767  -14.7697
            28  C1a C    20.2562  -13.3634
            29  O1a O    17.8786  -11.9592
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   20  22 1
            26   20  23 2
            27   12  24 1 #Up
            28   21  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   22  29 1
///
ENTRY       D11452                      Drug
NAME        Tomivosertib (USAN/INN)
FORMULA     C17H20N6O2
EXACT_MASS  340.1648
MOL_WEIGHT  340.3797
REMARK      Chemical structure group: DG03019
EFFICACY    Antineoplastic, MAP kinase interacting serine/threonine kinase inhibitor
TARGET      MKNK [HSA:8569 2872] [KO:K04372]
DBLINKS     CAS: 1849590-01-7
            PubChem: 384585429
            PDB-CCD: N45
ATOM        25
            1   N5x N     8.8900  -17.5000
            2   C8y C     8.8900  -18.9000
            3   C8x C    10.1024  -19.6000
            4   C8y C    11.3149  -18.9000
            5   N5x N    11.3149  -17.5000
            6   C8x C    10.1024  -16.8000
            7   N1a N     7.6776  -19.6000
            8   N1b N    12.5460  -19.6110
            9   C8y C    13.7512  -18.9153
            10  C8y C    14.9335  -19.5981
            11  N4y N    16.1460  -18.8983
            12  C8y C    16.1462  -17.4983
            13  C8y C    14.9638  -16.8155
            14  C8x C    13.7513  -17.5153
            15  C1z C    17.4775  -19.3310
            16  N1x N    18.3005  -18.1985
            17  C5x C    17.4777  -17.0658
            18  C1x C    16.5563  -20.3541
            19  C1x C    16.9889  -21.6856
            20  C1x C    18.3583  -21.9767
            21  C1x C    19.2795  -20.9536
            22  C1x C    18.8469  -19.6221
            23  O5x O    17.9085  -15.7409
            24  O5x O    14.9334  -20.9998
            25  C1a C    14.9638  -15.4001
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   15  22 1
            26   17  23 2
            27   10  24 2
            28   13  25 1
///
ENTRY       D11453                      Drug
NAME        Nirogacestat hydrobromide (USAN)
FORMULA     C27H41F2N5O. 2HBr
EXACT_MASS  649.1802
MOL_WEIGHT  651.468
REMARK      Chemical structure group: DG03016
EFFICACY    Antineoplastic, gamma-Secretase inhibitor
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     PubChem: 384585430
ATOM        37
            1   C8y C    10.8074  -15.8600
            2   C1x C    10.8074  -17.2635
            3   C1x C    12.0004  -17.9653
            4   C1y C    13.2636  -17.2635
            5   C1x C    13.2636  -15.8600
            6   C8y C    12.0004  -15.1582
            7   C8y C    12.0004  -13.7546
            8   C8x C    10.8074  -13.0529
            9   C8y C     9.6144  -13.7546
            10  C8x C     9.6144  -15.1582
            11  N1b N    14.4566  -17.9653
            12  C1c C    15.6496  -17.2635
            13  C5a C    16.8426  -17.9653
            14  N1b N    18.1058  -17.2635
            15  C8y C    19.2988  -17.9653
            16  C1b C    15.6496  -15.8600
            17  C1b C    16.9128  -15.1582
            18  C1a C    16.9128  -13.7546
            19  O5a O    16.8426  -19.3688
            20  N5x N    19.7199  -19.2986
            21  C8x C    21.1234  -19.2986
            22  N4y N    21.5444  -17.9653
            23  C8x C    20.4216  -17.1231
            24  C1d C    22.7375  -17.2635
            25  C1b C    24.0006  -17.9653
            26  N1b N    25.1936  -17.2635
            27  C1b C    26.3866  -17.9653
            28  C1d C    27.6498  -17.2635
            29  C1a C    28.8428  -17.9653
            30  C1a C    22.0357  -16.0705
            31  C1a C    23.4392  -16.0705
            32  C1a C    26.9481  -16.0705
            33  C1a C    28.3516  -16.0705
            34  X   F    13.1934  -13.0529
            35  X   F     8.4214  -13.0529
            36  X   Br   23.3100  -13.1600
            37  X   Br   26.4600  -13.0900
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    1  10 1
            12    4  11 1 #Up
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   13  19 2
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  15 2
            25   15  20 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  30 1
            33   24  31 1
            34   28  32 1
            35   28  33 1
            36    7  34 1
            37    9  35 1
///
ENTRY       D11454                      Drug
NAME        Repotrectinib (USAN)
FORMULA     C18H18FN5O2
EXACT_MASS  355.1445
MOL_WEIGHT  355.3662
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      ROS1 [HSA:6098] [KO:K05088]
            NTRK1 (TRKA) [HSA:4914] [KO:K03176]
            NTRK3 (TRKC) [HSA:4916] [KO:K05101]
            ALK (CD246) [HSA:238] [KO:K05119]
INTERACTION  
DBLINKS     CAS: 1802220-02-5
            PubChem: 384585431
            PDB-CCD: 7GI
ATOM        26
            1   C8y C    15.8900  -14.9100
            2   C8x C    15.8900  -13.5100
            3   C8x C    17.0800  -12.8100
            4   N4y N    18.3400  -13.5100
            5   C8y C    18.3400  -14.9100
            6   N5x N    17.0800  -15.6100
            7   N5x N    19.6700  -13.0900
            8   C8x C    20.4400  -14.2100
            9   C8y C    19.6700  -15.3300
            10  N1x N    14.7000  -15.6100
            11  C1y C    14.7000  -17.0100
            12  C8y C    13.5100  -17.7100
            13  C8y C    13.5100  -19.1100
            14  C8x C    12.2500  -19.8100
            15  C8x C    11.0600  -19.1100
            16  C8y C    11.0600  -17.7100
            17  C8x C    12.2500  -17.0100
            18  C1y C    16.4500  -19.1100
            19  C5x C    20.0900  -16.6600
            20  O5x O    21.4900  -16.9400
            21  N1x N    19.1800  -17.7100
            22  C1x C    17.1500  -17.7100
            23  X   F     9.8700  -17.0100
            24  O2x O    14.7000  -19.8100
            25  C1a C    17.4300  -20.1600
            26  C1a C    15.8900  -17.7100
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    9  19 1
            21   19  20 2
            22   19  21 1
            23   18  22 1
            24   22  21 1
            25   16  23 1
            26   13  24 1
            27   24  18 1
            28   18  25 1 #Down
            29   11  26 1 #Down
///
ENTRY       D11455                      Drug
NAME        Lerociclib (USAN)
FORMULA     C26H34N8O
EXACT_MASS  474.2856
MOL_WEIGHT  474.6012
CLASS       Antineoplastic
             DG03138  CDK inhibitor
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
COMMENT     Treatment of CDK 4/6 dependent tumors
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
DBLINKS     CAS: 1628256-23-4
            PubChem: 384585432
ATOM        35
            1   C8y C    24.1826  -14.3693
            2   N4y N    24.1826  -15.7712
            3   C1z C    25.3742  -16.4721
            4   C1x C    26.6358  -15.7712
            5   N1x N    26.6358  -14.3693
            6   C5x C    25.3742  -13.6683
            7   C1x C    24.1826  -17.1730
            8   C1x C    24.1826  -18.5048
            9   C1x C    25.3742  -19.2058
            10  C1x C    26.6358  -18.5048
            11  C1x C    26.6358  -17.1730
            12  O5x O    25.3742  -12.2665
            13  C8x C    22.8508  -13.8786
            14  C8y C    22.0797  -15.0702
            15  C8y C    22.8508  -16.1917
            16  C8x C    20.6778  -15.2104
            17  N5x N    20.1171  -16.4721
            18  C8y C    20.8881  -17.5936
            19  N5x N    22.2900  -17.4534
            20  N1b N    20.3274  -18.9254
            21  C8y C    18.9255  -18.9254
            22  N5x N    18.2246  -17.6637
            23  C8x C    16.8227  -17.6637
            24  C8y C    16.1217  -18.9254
            25  C8x C    16.8227  -20.1170
            26  C8x C    18.2246  -20.1170
            27  N1y N    14.7899  -18.9254
            28  C1x C    14.0890  -17.6637
            29  C1x C    12.6871  -17.6637
            30  N1y N    11.9862  -18.8553
            31  C1x C    12.6871  -20.1170
            32  C1x C    14.0890  -20.1170
            33  C1c C    10.5843  -18.8553
            34  C1a C     9.8698  -17.6177
            35  C1a C     9.8916  -20.0546
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11   3 1
            12    7   3 1
            13    6  12 2
            14    1  13 2
            15   13  14 1
            16   14  15 2
            17    2  15 1
            18   14  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   15  19 1
            23   18  20 1
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   27  32 1
            38   30  33 1
            39   33  34 1
            40   33  35 1
///
ENTRY       D11456                      Drug
NAME        Atabecestat (USAN/INN)
FORMULA     C18H14FN5OS
EXACT_MASS  367.0903
MOL_WEIGHT  367.4001
EFFICACY    Dementia therapeutic agent, beta-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease (AD)
TARGET      BACE1 [HSA:23621] [KO:K04521]
DBLINKS     CAS: 1200493-78-2
            PubChem: 384585433
            PDB-CCD: H3C
ATOM        26
            1   C8y C    20.5800  -17.5000
            2   C8x C    20.5800  -18.9000
            3   C8x C    19.3900  -19.6000
            4   C8y C    18.1300  -18.9000
            5   N5x N    18.1300  -17.5000
            6   C8x C    19.3900  -16.8000
            7   C3b C    21.7700  -16.8000
            8   N3a N    23.0300  -16.1000
            9   C5a C    16.9400  -19.6000
            10  N1b N    15.7500  -18.9000
            11  O5a O    16.9400  -21.0000
            12  C8y C    14.5600  -19.6000
            13  C8x C    14.5600  -21.0000
            14  C8x C    13.3000  -21.7000
            15  C8y C    12.1100  -21.0000
            16  C8y C    12.1100  -19.6000
            17  C8x C    13.3000  -18.9000
            18  X   F    10.9200  -21.7000
            19  C1z C    10.9200  -18.9000
            20  N2x N     9.7300  -19.6000
            21  C2y C     8.4700  -18.9000
            22  S2x S     8.4700  -17.5000
            23  C2x C     9.6600  -16.8000
            24  C2x C    10.9200  -17.5000
            25  C1a C    12.1100  -18.2000
            26  N1a N     7.2800  -19.6000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 3
            9     4   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   12  17 2
            19   15  18 1
            20   19  16 1 #Up
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   19  25 1 #Down
            28   21  26 1
///
ENTRY       D11457                      Drug
NAME        Fenebrutinib (USAN/INN)
FORMULA     C37H44N8O4
EXACT_MASS  664.3486
MOL_WEIGHT  664.7965
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Autoimmune disease treatment, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of autoimmune diseases
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1434048-34-6
            PubChem: 384585434
            PDB-CCD: 9AJ
ATOM        49
            1   N4y N    13.9300  -10.0100
            2   C8y C    13.9300  -11.4100
            3   C8y C    15.1424  -12.1100
            4   C8x C    16.3549  -11.4100
            5   C8y C    16.3549  -10.0100
            6   C8x C    15.1424   -9.3100
            7   O5x O    12.7176  -12.1100
            8   C8y C    17.5860   -9.2990
            9   C8y C    18.7912   -9.9947
            10  C8y C    20.0035   -9.2946
            11  N5x N    20.0035   -7.8946
            12  C8x C    18.7983   -7.1989
            13  C8x C    17.5859   -7.8990
            14  N1y N    21.2351  -10.0054
            15  C5x C    21.2353  -11.4098
            16  C8y C    22.4479  -12.1096
            17  N4y N    23.6602  -11.4093
            18  C1x C    23.6599  -10.0050
            19  C1x C    22.4474   -9.3052
            20  C8x C    22.7392  -13.4789
            21  C8y C    24.1316  -13.6250
            22  C8y C    24.7008  -12.3460
            23  C1x C    25.1721  -14.5616
            24  C1z C    26.3845  -13.8614
            25  C1x C    26.0931  -12.4920
            26  C1a C    27.5969  -13.1614
            27  C1a C    27.3744  -14.8514
            28  O5x O    20.0041  -12.1212
            29  C1b C    18.7916  -11.4096
            30  O1a O    17.5531  -12.1195
            31  N1b N    15.1424  -13.5098
            32  C8y C    13.9132  -14.2196
            33  N5x N    12.7093  -13.5246
            34  C8x C    11.4968  -14.2246
            35  C8y C    11.4968  -15.6246
            36  C8x C    12.7008  -16.3196
            37  C8x C    13.9132  -15.6196
            38  N1y N    10.2783  -16.3282
            39  C1x C     9.0668  -15.6289
            40  C1x C     7.8544  -16.3290
            41  N1y N     7.8545  -17.7290
            42  C1x C     9.0660  -18.4283
            43  C1y C    10.2784  -17.7282
            44  C1y C     6.6397  -18.4306
            45  C1x C     5.2920  -18.0695
            46  O2x O     4.9310  -19.4172
            47  C1x C     6.2786  -19.7782
            48  C1a C    12.7176   -9.3100
            49  C1a C    11.4915  -18.4286
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 2
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   16  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   22  25 1
            30   24  26 1
            31   24  27 1
            32   15  28 2
            33    9  29 1
            34   29  30 1
            35    3  31 1
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   32  37 1
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   38  43 1
            50   41  44 1
            51   44  45 1
            52   45  46 1
            53   46  47 1
            54   44  47 1
            55    1  48 1
            56   43  49 1 #Up
///
ENTRY       D11458                      Drug
NAME        Onvansertib (USAN)
FORMULA     C24H27F3N8O3
EXACT_MASS  532.2158
MOL_WEIGHT  532.5182
REMARK      Chemical structure group: DG03017
EFFICACY    Antineoplastic, Polo-like kinase inhibitor
TARGET      PLK1 [HSA:5347] [KO:K06631]
DBLINKS     CAS: 1034616-18-6
            PubChem: 384585435
            PDB-CCD: 937
ATOM        38
            1   N1y N    26.4112  -18.7852
            2   C1x C    26.4112  -17.3884
            3   C1x C    25.2239  -16.6900
            4   N1y N    23.9668  -17.3884
            5   C1x C    23.9668  -18.7852
            6   C1x C    25.2239  -19.4836
            7   C1a C    27.5984  -19.4836
            8   C8y C    22.7795  -16.6900
            9   C8x C    22.7795  -15.2932
            10  C8x C    21.5224  -14.5949
            11  C8y C    20.3352  -15.2932
            12  C8y C    20.3352  -16.6900
            13  C8x C    21.5224  -17.3884
            14  N1b N    19.1479  -17.3884
            15  C8y C    17.9607  -16.6900
            16  O2a O    19.1479  -14.5949
            17  C1d C    19.1479  -13.1981
            18  N5x N    17.9607  -15.2932
            19  C8x C    16.7036  -14.5949
            20  C8y C    15.5163  -15.2932
            21  C8y C    15.5163  -16.6900
            22  N5x N    16.7036  -17.3884
            23  C1x C    14.3290  -14.5949
            24  C1x C    13.0719  -15.2932
            25  C8y C    13.0719  -16.6900
            26  C8y C    14.3290  -17.3884
            27  C8y C    12.0244  -17.5979
            28  N5x N    12.6529  -18.9249
            29  N4y N    13.9799  -18.7852
            30  C5a C    10.6276  -17.3186
            31  N1a N     9.7197  -18.3662
            32  O5a O    10.2086  -15.9916
            33  C1b C    14.9576  -19.7629
            34  C1b C    16.3544  -19.4836
            35  O1a O    17.2623  -20.5312
            36  X   F    20.5447  -13.1981
            37  X   F    17.7511  -13.1981
            38  X   F    19.1479  -11.8013
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   15  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   27  28 2
            32   28  29 1
            33   26  29 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   29  33 1
            38   33  34 1
            39   34  35 1
            40   17  36 1
            41   17  37 1
            42   17  38 1
///
ENTRY       D11459                      Drug
NAME        Onvansertib fumarate (USAN)
FORMULA     C24H27F3N8O3. C4H4O4
EXACT_MASS  648.2268
MOL_WEIGHT  648.5903
REMARK      Chemical structure group: DG03017
EFFICACY    Antineoplastic, Polo-like kinase inhibitor
TARGET      PLK1 [HSA:5347] [KO:K06631]
DBLINKS     CAS: 1263293-37-3
            PubChem: 384585436
ATOM        46
            1   N1y N    26.3758  -18.7996
            2   C1x C    26.3758  -17.3967
            3   C1x C    25.1833  -16.6952
            4   N1y N    23.9206  -17.3967
            5   C1x C    23.9206  -18.7996
            6   C1x C    25.1833  -19.5011
            7   C1a C    27.5683  -19.5011
            8   C8y C    22.7281  -16.6952
            9   C8x C    22.7281  -15.2922
            10  C8x C    21.4654  -14.5908
            11  C8y C    20.3430  -15.2922
            12  C8y C    20.3430  -16.6952
            13  C8x C    21.4654  -17.3967
            14  N1b N    19.1505  -17.3967
            15  C8y C    17.9580  -16.6952
            16  O2a O    19.1505  -14.5908
            17  C1d C    19.1505  -13.2580
            18  N5x N    17.9580  -15.2922
            19  C8x C    16.6954  -14.5908
            20  C8y C    15.5028  -15.2922
            21  C8y C    15.5028  -16.6952
            22  N5x N    16.6954  -17.3967
            23  C1x C    14.3103  -14.5908
            24  C1x C    13.0477  -15.2922
            25  C8y C    13.0477  -16.6952
            26  C8y C    14.3103  -17.3967
            27  C8y C    11.9954  -17.6071
            28  N5x N    12.6268  -18.9399
            29  N4y N    13.9596  -18.7996
            30  C5a C    10.5925  -17.3265
            31  N1a N     9.6806  -18.3788
            32  O5a O    10.1716  -15.9937
            33  C1b C    14.9417  -19.7817
            34  C1b C    16.3446  -19.5011
            35  O1a O    17.2565  -20.5533
            36  X   F    20.4833  -13.2580
            37  X   F    17.7476  -13.2580
            38  X   F    19.1505  -11.8550
            39  C6a C    29.7500  -15.8900
            40  C2b C    30.9624  -16.5900
            41  O6a O    28.5376  -16.5900
            42  O6a O    29.7500  -14.4900
            43  C2b C    32.1579  -15.8996
            44  C6a C    33.3453  -16.5851
            45  O6a O    34.5365  -15.8971
            46  O6a O    33.3453  -17.9851
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   15  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   27  28 2
            32   28  29 1
            33   26  29 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   29  33 1
            38   33  34 1
            39   34  35 1
            40   17  36 1
            41   17  37 1
            42   17  38 1
            43   39  40 1
            44   39  41 1
            45   39  42 2
            46   40  43 2
            47   43  44 1
            48   44  45 1
            49   44  46 2
///
ENTRY       D11460                      Drug
NAME        Siponimod (USAN/INN)
FORMULA     C29H35F3N2O3
EXACT_MASS  516.26
MOL_WEIGHT  516.595
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L04AA42
            Chemical structure group: DG03018
            Product (DG03018): D11072<JP/US>
EFFICACY    Immunomodulator, Sphingosine 1-phosphate receptor agonist
COMMENT     Treatment of secondary progressive multiple sclerosis
TARGET      S1PR1 [HSA:1901] [KO:K04288]
            S1PR5 [HSA:53637] [KO:K04295]
METABOLISM  Enzyme: CYP2C9 [HSA:1559]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1230487-00-9
            PubChem: 384585437
            PDB-CCD: J8C
ATOM        37
            1   C8y C    14.6573  -14.4558
            2   C8x C    14.6573  -15.8592
            3   C8x C    15.8502  -16.5609
            4   C8y C    17.1132  -15.8592
            5   C8x C    17.1132  -14.4558
            6   C8y C    15.8502  -13.7541
            7   C1b C    15.8502  -12.3507
            8   C1a C    14.6573  -11.6490
            9   C1b C    13.4644  -13.7541
            10  N1y N    12.2715  -14.4558
            11  C1x C    10.9382  -14.1050
            12  C1y C    10.5874  -15.4382
            13  C1x C    11.9206  -15.7890
            14  C6a C     9.3243  -16.1399
            15  O6a O     8.1314  -15.4382
            16  O6a O     9.3243  -17.5433
            17  C2c C    18.3061  -16.5609
            18  N2b N    19.4990  -15.8592
            19  C1a C    18.3061  -17.9643
            20  O2a O    20.6919  -16.5609
            21  C1b C    21.8848  -15.8592
            22  C8y C    23.0777  -16.5609
            23  C8x C    23.0777  -17.9643
            24  C8x C    24.3408  -18.6660
            25  C8y C    25.5337  -17.9643
            26  C8y C    25.5337  -16.5609
            27  C8x C    24.3408  -15.8592
            28  C1y C    26.7266  -18.6660
            29  C1x C    26.7266  -20.0694
            30  C1x C    27.9897  -20.7711
            31  C1x C    29.1826  -20.0694
            32  C1x C    29.1826  -18.6660
            33  C1x C    27.9897  -17.9643
            34  C1d C    26.7266  -15.8592
            35  X   F    27.9897  -15.1575
            36  X   F    26.0249  -14.6663
            37  X   F    27.4283  -17.0521
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   10  13 1
            15   12  14 1
            16   14  15 1
            17   14  16 2
            18    4  17 1
            19   17  18 2
            20   17  19 1
            21   18  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   28  33 1
            37   26  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
///
ENTRY       D11461                      Drug
NAME        Derazantinib hydrochloride (USAN);
            Derazantinib dihydrochlororide
FORMULA     C29H29FN4O. 2HCl
EXACT_MASS  540.1859
MOL_WEIGHT  541.487
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cancer
TARGET      FGFR [HSA:2260 2263 2261 2264] [KO:K04362 K05093 K05094 K05095]
INTERACTION  
DBLINKS     CAS: 1821329-75-2
ATOM        37
            1   C8x C    28.0000  -18.1300
            2   C8x C    28.0000  -19.5300
            3   C8x C    26.8100  -20.2300
            4   C8y C    25.5500  -19.5300
            5   C8y C    25.5500  -18.1300
            6   C8x C    26.8100  -17.4300
            7   C1y C    24.3600  -17.4300
            8   X   F    24.3600  -20.2300
            9   C1x C    23.1700  -18.1300
            10  C8y C    21.9100  -17.4300
            11  C8y C    21.9100  -16.0300
            12  C8y C    23.1000  -15.3300
            13  C8y C    24.3600  -16.0300
            14  C8x C    23.1000  -13.9300
            15  C8x C    24.3600  -13.2300
            16  C8x C    25.5500  -13.9300
            17  C8x C    25.5500  -15.3300
            18  C8x C    20.7200  -18.1300
            19  N5x N    19.5300  -17.4300
            20  C8y C    19.5300  -16.0300
            21  N5x N    20.7200  -15.3300
            22  N1b N    18.3400  -15.3300
            23  C8y C    17.1500  -16.0300
            24  C8x C    17.1500  -17.4300
            25  C8x C    15.8900  -18.1300
            26  C8x C    14.7000  -17.4300
            27  C8y C    14.7000  -16.0300
            28  C8x C    15.8900  -15.3300
            29  C1b C    13.5100  -15.3300
            30  C1b C    12.3200  -16.0300
            31  N1b N    11.1300  -15.3300
            32  C1b C     9.9400  -16.0300
            33  C1b C     8.7500  -15.3300
            34  O2a O     7.5600  -16.0300
            35  C1a C     6.3700  -15.3300
            36  X   Cl   10.3600  -18.3400
            37  X   Cl   10.4300  -19.9500
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Down
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   10  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   11  21 2
            25   20  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
///
ENTRY       D11462                      Drug
NAME        Exebacase (USAN/INN)
FORMULA     C1149H1768N324O357S3
EXACT_MASS  25912.9314
MOL_WEIGHT  25928.4838
SEQUENCE    TTVNEALNNV RAQVGSGVSV GNGECYALAS WYERMISPDA TVGLGAGVGW VSGAIGDTIS
            AKNIGSSYNW QANGWTVSTS GPFKAGQIVT LGATPGNPYG HVVIVEAVDG DRLTILEQNY
            GGKRYPVRNY YSAASYRQQV VHYITPPGTV AQSAPNLAGS RSYRETGTMT VTVDALNVRR
            APNTSGEIVA VYKRGESFDY DTVIIDVNGY VWVSYIGGSG KRNYVATGAT KDGKRFGNAW
            GTFK
  TYPE      Peptide
EFFICACY    Antibacterial, Bacteriolytic enzyme
COMMENT     Treatment of Staphylococcus aureus bloodstream infections including endocarditis
TARGET      peptidoglycan
DBLINKS     CAS: 1404122-92-4
            PubChem: 384585438
///
ENTRY       D11463                      Drug
NAME        Mosunetuzumab (USAN/INN);
            Lunsumio (TN)
FORMULA     C6515H10031N1725O2025S43
EXACT_MASS  146209.2967
MOL_WEIGHT  146299.4941
SEQUENCE    (A chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYTFT NYYIHWVRQA PGQGLEWIGW IYPGDGNTKY
            NEKFKGRATL TADTSTSTAY LELSSLRSED TAVYYCARDS YSNYYFDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYGS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLSCA VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLVS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (B chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NSRTRKNYLA WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCTQSFIL RTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (C chain)
            EVQLVESGGG LVQPGGSLRL SCAASGYTFT SYNMHWVRQA PGKGLEWVGA IYPGNGDTSY
            NQKFKGRFTI SVDKSKNTLY LQMNSLRAED TAVYYCARVV YYSNSYWYFD VWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YGSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL WCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (E chain)
            DIQMTQSPSS LSASVGDRVT ITCRASSSVS YMHWYQQKPG KAPKPLIYAP SNLASGVPSR
            FSGSGSGTDF TLTISSLQPE DFATYYCQQW SFNPPTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: A22-A96, A146-A202, A222-B219, A228-C231, A231-C234, A263-A323, A369-A427, B23-B94, B139-B199, C22-C96, C149-C205, C225-D213, C266-C326, C372-C430, D23-D87, D133-D193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of hematologic malignancies
TARGET      CD3E [HSA:916] [KO:K06451]
            CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 1905409-39-3
            PubChem: 384585439
///
ENTRY       D11464                      Drug
NAME        Miridesap (USAN/INN)
FORMULA     C16H24N2O6
EXACT_MASS  340.1634
MOL_WEIGHT  340.3716
EFFICACY    Removing agent for amyloid deposits
TARGET      APCS (SAP) [HSA:325] [KO:K23267]
DBLINKS     CAS: 224624-80-0
            PubChem: 384585440
            PDB-CCD: GHE
ATOM        24
            1   C5a C     8.3300  -15.2600
            2   C1b C     9.5424  -15.9600
            3   N1y N     7.1176  -15.9600
            4   C1b C    10.7379  -15.2696
            5   C1b C    11.9253  -15.9551
            6   C1b C    13.1165  -15.2671
            7   C5a C    14.3060  -15.9538
            8   N1y N    15.4961  -15.2665
            9   O5a O    14.3062  -17.3598
            10  C1y C     5.9956  -15.1536
            11  C1x C     4.8860  -15.9733
            12  C1x C     5.3227  -17.2818
            13  C1x C     6.7022  -17.2708
            14  C1y C    16.6191  -16.0597
            15  C1x C    17.7165  -15.2336
            16  C1x C    17.2699  -13.9347
            17  C1x C    15.8966  -13.9580
            18  C6a C     5.9856  -13.7204
            19  O6a O     4.7944  -13.0433
            20  O6a O     7.2187  -12.9968
            21  C6a C    16.6393  -17.4291
            22  O6a O    17.8780  -18.1203
            23  O6a O    15.4523  -18.1381
            24  O5a O     8.3300  -13.8600
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     3  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    3  13 1
            14    8  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    8  17 1
            19   10  18 1 #Down
            20   18  19 1
            21   18  20 2
            22   14  21 1 #Down
            23   21  22 1
            24   21  23 2
            25    1  24 2
///
ENTRY       D11465                      Drug
NAME        Triheptanoin (USAN);
            Dojolvi (TN)
FORMULA     C24H44O6
EXACT_MASS  428.3138
MOL_WEIGHT  428.6026
REMARK      ATC code: A16AX17
EFFICACY    Supplement (fatty acid)
COMMENT     Fatty acid supplement
            Medium-chain triglyceride
            Treatment of long-chain fatty acid disorders and glucose transporter type 1 deficiency syndrome
DBLINKS     CAS: 620-67-7
            PubChem: 384585441
ATOM        30
            1   C1b C    14.1400  -16.5900
            2   C1c C    15.3524  -17.2900
            3   O7a O    12.9276  -17.2900
            4   C1b C    16.5479  -16.5996
            5   O7a O    17.7353  -17.2851
            6   O7a O    15.3525  -18.6898
            7   C7a C    16.5481  -19.3802
            8   C1b C    17.7352  -18.6948
            9   O6a O    16.5482  -20.7897
            10  C1b C    18.9266  -19.3828
            11  C1b C    20.1159  -18.6961
            12  C1b C    21.3062  -19.3834
            13  C1b C    22.4961  -18.6964
            14  C1a C    23.6861  -19.3836
            15  C7a C    18.9265  -16.5971
            16  C1b C    20.1160  -17.2838
            17  O6a O    18.9265  -15.1903
            18  C1b C    21.3061  -16.5965
            19  C1b C    22.4962  -17.2835
            20  C1b C    23.6860  -16.5963
            21  C1b C    24.8762  -17.2834
            22  C1a C    26.0660  -16.5962
            23  C7a C    11.7321  -16.5996
            24  C1b C    10.5447  -17.2851
            25  O6a O    11.7320  -15.1903
            26  C1b C     9.3535  -16.5971
            27  C1b C     8.1640  -17.2838
            28  C1b C     6.9739  -16.5965
            29  C1b C     5.7838  -17.2835
            30  C1a C     4.5940  -16.5963
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    5  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    3  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
///
ENTRY       D11466                      Drug
NAME        Gremubamab (USAN)
FORMULA     C8848H13708N2390O2805S62
EXACT_MASS  200306.6163
MOL_WEIGHT  200429.8751
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMNWVRQA PGKGLEWVSA ITMSGITAYY
            TDDVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKEE FLPGTHYYYG MDVWGQGTTV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCGGG GSGGGGSQVQ
            LQESGPGLVK PSETLSLTCT VSGGSISPYY WTWIRQPPGK CLELIGYIHS SGYTDYNPSL
            KSRVTISGDT SKKQFSLKLS SVTAADTAVY YCARADWDRL RALDIWGQGT MVTVSSGGGG
            SGGGGSGGGG SGGGGSDIQL TQSPSSLSAS VGDRVTITCR ASQSIRSHLN WYQQKPGKAP
            KLLIYGASNL QSGVPSRFSG SGSGTDFTLT ISSLQPEDFA TYYCQQSTGA WNWFGCGTKV
            EIKGGGGSGG GGSDKTHTCP PCPAPELLGG PSVFLFPPKP KDTLMISRTP EVTCVVVDVS
            HEDPEVKFNW YVDGVEVHNA KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKCKVSNKA
            LPAPIEKTIS KAKGQPREPQ VYTLPPSREE MTKNQVSLTC LVKGFYPSDI AVEWESNGQP
            ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            AIQMTQSPSS LSASVGDRVT ITCRASQGIR NDLGWYQQKP GKAPKLLIYS ASTLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCLQ DYNYPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H151-H207, H227-L214, H259-H332, H281-H476, H399-H464, H499-H'499, H502-H'502, H534-H594, H640-H698, H'22-H'96, H'151-H'207, H'259-H'332, H'281-H'476, H'399-H'464, H'534-H'594, H'640-H'698, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antibacterial
COMMENT     Monoclonal antibody
            Treatment of nosocomial pneumonia caused by Pseudomonoas aeruginosa
DBLINKS     CAS: 1800381-36-5
            PubChem: 384585442
///
ENTRY       D11467                      Drug
NAME        Cinpanemab (USAN)
FORMULA     C6294H9744N1676O1990S46
EXACT_MASS  142117.9945
MOL_WEIGHT  142205.7384
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVEPGGSLRL SCAVSGFDFE KAWMSWVRQA PGQGLQWVAR IKSTADGGTT
            SYAAPVEGRF IISRDDSRNM LYLQMNSLKT EDTAVYYCTS AHWGQGTLVT VSSASTKGPS
            VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEL LGGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS REEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS
            CSVMHEALHN HYTQKSLSLS PG
            (Light chain)
            SYELTQPPSV SVSPGQTARI TCSGEALPMQ FAHWYQQRPG KAPVIVVYKD SERPSGVPER
            FSGSSSGTTA TLTITGVQAE DEADYYCQSP DSTNTYEVFG GGTKLTVLSQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H98, H140-H196, H216-L213, H222-H'222, H225-H'225, H257-H37, H363-H421, H'22-H'98, H'140-H'196, H'216-L'213, H'257-H'317, H'363-H'421, L22-L87, L136-L195, L'22-L'87, L'136-L'195)
  TYPE      Peptide
EFFICACY    Antiparkinsonian, Anti-synuclein alpha antibody
COMMENT     Monoclonal antibody
            Treatment of Parkinson's disease
TARGET      SNCA [HSA:6622] [KO:K04528]
DBLINKS     CAS: 2094516-02-4
            PubChem: 384585443
///
ENTRY       D11468                      Drug
NAME        Atoltivimab (USAN)
FORMULA     C6448H9954N1726O2002S44
EXACT_MASS  145005.7863
MOL_WEIGHT  145095.2514
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFN NYGMHWVRQA PGMGLEWVAV IWHDGSDKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARNW NLFDYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRIT ITCRASQSIS TYLHWYQQKP GKAPKLLIYA ASTLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SFSTPPINFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L215, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'215, H'260-H'320, H'366-H'424, L23-L88, L135-L195, L'23-L'88, L'135-L'195)
  TYPE      Peptide
REMARK      Product (mixture): D11922<US>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
TARGET      Zaire ebolavirus glycoprotein [KO:K24534]
DBLINKS     CAS: 2135632-29-8
            PubChem: 384585444
///
ENTRY       D11469                      Drug
NAME        Pepinemab (USAN)
FORMULA     C6442H9910N1702O2052S48
EXACT_MASS  145481.0022
MOL_WEIGHT  145570.907
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYSFS DYYMHWVRQA PGQGLEWMGQ INPTTGGASY
            NQKFKGKATI TVDKSTSTAY MELSSLRSED TAVYYCARYY YGRHFDVWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKASQSVD YDGDSYMNWY QQKPGQPPKL LIYAASNLES
            GVPDRFSGSG SGTDFTLTIS SLQAEDVAVY YCQQSNEDPY TFGQGTKLEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H132-L218, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-L'218, H'145-H'201, H'259-H'319, H'365-H'423, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-human semaphorin 4D antibody
COMMENT     Monoclonal antibody
            Treatment of solid tumors, multiple sclerosis and Huntington's disease
TARGET      SEMA4 (CD100) [HSA:10507] [KO:K06521]
DBLINKS     CAS: 2097151-87-4
            PubChem: 384585445
///
ENTRY       D11470                      Drug
NAME        Imlifidase (USAN/INN);
            Idefirix (TN)
FORMULA     C1575H2400N422O477S6
EXACT_MASS  35049.484
MOL_WEIGHT  35070.8397
SEQUENCE    MDSFSANQEI RYSEVTPYHV TSVWTKGVTP PANFTQGEDV FHAPYVANQG WYDITKTFNG
            KDDLLCGAAT AGNMLHWWFD QNKDQIKRYL EEHPEKQKIN FNGEQMFDVK EAIDTKNHQL
            DSKLFEYFKE KAFPYLSTKH LGVFPDHVID MFINGYRLSL TNHGPTPVKE GSKDPRGGIF
            DAVFTRGDQS KLLTSRHDFK EKNLKEISDL IKKELTEGKA LGLSHTYANV RINHVINLWG
            ADFDSNGNLK AIYVTDSDSN ASIGMKKYFV GVNSAGKVAI SAKEIKEDNI GAQVLGLFTL
            STGQDSWNQT N
  TYPE      Peptide
REMARK      ATC code: L04AA41
EFFICACY    Immunosuppressant, Immunoglobulin modulator (enzyme)
COMMENT     Pre-transplant treatment to make patients with donor specific IgG eligible for kidney transplantation
INTERACTION  
DBLINKS     CAS: 1947415-68-0
            PubChem: 384585446
///
ENTRY       D11471                      Drug
NAME        Dezamizumab (USAN/INN)
FORMULA     C6480H9972N1720O2028S44
EXACT_MASS  145739.7765
MOL_WEIGHT  145829.6809
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGFTFA TYNMHWVRQA PGQGLEWMGY IYPGDGNANY
            NQQFKGRVTI TADKSTSTAY MELSSLRSED TAVYYCARGD FDYDGGYYFD SWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASENIY SYLAWYQQKP GKAPKLLIHN AKTLAEGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQH HYGAPLTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-96, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Removing agent for amyloid deposits
COMMENT     Monoclonal antibody
TARGET      APCS (SAP) [HSA:325] [KO:K23267]
DBLINKS     CAS: 1662664-56-3
            PubChem: 384585447
///
ENTRY       D11472                      Drug
NAME        Remdesivir (JAN/USAN);
            Veklury (TN)
FORMULA     C27H35N6O8P
EXACT_MASS  602.2254
MOL_WEIGHT  602.576
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
             DG02970  CES substrate
            Transporter substrate
             DG03001  CTSA substrate
REMARK      Therapeutic category: 6250
            ATC code: J05AB16
            Product: D11472<JP/US>
EFFICACY    Antiviral, RNA polymerase inhibitor
  DISEASE   Coronavirus disease 2019 [DS:H02398]
COMMENT     Active form of prodrug: GS-441524 [CPD:C22275]
            nucleoside analog
            Treatment of viral infections (broad-spectrum)
TARGET      SARS coronavirus replicase [KO:K24149]
METABOLISM  Enzyme: CES [HSA:1066 8824 23491 221223]; CTSA [HSA:5476], CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1809249-37-3
            PubChem: 384585448
            ChEBI: 145994
ATOM        42
            1   C8y C    29.6800  -15.4000
            2   N4y N    31.0800  -14.9800
            3   C1z C    28.3500  -15.8200
            4   C8x C    28.9100  -14.2100
            5   C8y C    31.0800  -13.5800
            6   N5x N    32.3400  -15.7500
            7   O2x O    27.1600  -14.9800
            8   C1y C    27.8600  -17.2200
            9   C8x C    29.7500  -13.0900
            10  C8y C    32.3400  -12.9500
            11  C8x C    33.5300  -15.1200
            12  C1y C    26.0400  -15.8200
            13  C1y C    26.4600  -17.2200
            14  O1a O    28.7700  -18.3400
            15  N5x N    33.5300  -13.7200
            16  N1a N    32.3400  -11.5500
            17  O1a O    25.6900  -18.3400
            18  C3b C    29.5400  -16.5200
            19  N3a N    30.8000  -17.2200
            20  C1b C    24.8500  -15.1200
            21  O2b O    23.6600  -15.8200
            22  P1b P    22.4419  -15.1299
            23  N1b N    21.2295  -15.8299
            24  C1c C    19.9982  -15.1190
            25  C7a C    18.8018  -15.8099
            26  O2b O    22.4360  -13.7204
            27  O3b O    23.6544  -14.4299
            28  C8y C    23.6709  -13.0003
            29  C8x C    24.8864  -13.6952
            30  C8x C    26.0958  -12.9899
            31  C8x C    26.0898  -11.5899
            32  C8x C    24.8742  -10.8951
            33  C8x C    23.6648  -11.6003
            34  C1a C    19.9981  -13.7202
            35  O7a O    17.6149  -15.1246
            36  O6a O    18.8016  -17.2197
            37  C1b C    16.4234  -15.8127
            38  C1c C    15.2341  -15.1261
            39  C1b C    14.0438  -15.8135
            40  C1b C    15.2338  -13.7202
            41  C1a C    14.0410  -13.0315
            42  C1a C    12.8538  -15.1265
BOND        45
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   13  17 1 #Down
            17    5   9 2
            18   11  15 1
            19   12  13 1
            20    3  18 1 #Down
            21   18  19 3
            22   20  21 1
            23   12  20 1 #Up
            24   21  22 1
            25   22  23 1 #Down
            26   23  24 1
            27   24  25 1
            28   22  26 1 #Up
            29   22  27 2
            30   26  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   24  34 1 #Down
            38   25  35 1
            39   25  36 2
            40   35  37 1
            41   37  38 1
            42   38  39 1
            43   38  40 1
            44   40  41 1
            45   39  42 1
///
ENTRY       D11473                      Drug
NAME        Nomacopan (USAN)
FORMULA     C720H1107N197O244S11
EXACT_MASS  16768.7198
MOL_WEIGHT  16779.3821
SEQUENCE    DSESDCTGSE PVDAFQAFSE GKEAYVLVRS TDPKARDCLK GEPAGEKQDN TLPVMMTFKN
            GTDWASTDWT FTLDGAKVTA TLGNLTQNRE VVYDSQSHHC HVDKVEKEVP DYEMWMLDAG
            GLEVEVECCR QKLEELASGR NQMYPHLKDC
            (Disulfide bridge: 6-128, 38-150, 100-129)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Complement C5 inhibitor
COMMENT     Treatment of paroxysmal nocturnal hemoglobinuria, atypical hemolytic uremic syndrome and Guillain-Barre syndrome
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 875125-19-2
            PubChem: 384585449
///
ENTRY       D11474                      Drug
NAME        Onvatilimab (USAN/INN)
FORMULA     C6422H9944N1704O2026S44
EXACT_MASS  144759.5184
MOL_WEIGHT  144848.732
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS SYAISWVRQA PGQGLEWMGG IIPIFGTANY
            AQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYCARSS YGWSYEFDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSID TRLNWYQQKP GKAPKLLIYS ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SAYNPITFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      VSIR (VISTA) [HSA:64115] [KO:K23268]
DBLINKS     CAS: 1969313-51-6
            PubChem: 384585450
///
ENTRY       D11475                      Drug
NAME        Olinciguat (USAN/INN)
FORMULA     C21H16F5N7O3
EXACT_MASS  509.1235
MOL_WEIGHT  509.3889
CLASS       Cardiovascular agent
             DG03006  Guanylate cyclase activator
EFFICACY    Vasodilator, Guanylate cyclase activator
COMMENT     Treatment of cardiovascular disorders
TARGET      GUCY1A [HSA:2977 2982] [KO:K12318]
            GUCY1B [HSA:2983] [KO:K12319]
INTERACTION  
DBLINKS     CAS: 1628732-62-6
            PubChem: 384585451
ATOM        36
            1   N5x N    18.7374  -13.1441
            2   C8y C    18.7374  -14.5424
            3   N5x N    19.9259  -15.2416
            4   C8y C    21.1844  -14.5424
            5   C8y C    21.1844  -13.1441
            6   C8x C    19.9259  -12.4450
            7   C8y C    17.5488  -15.2416
            8   N5x N    16.4301  -14.4026
            9   N4y N    15.3115  -15.2416
            10  C8y C    15.7310  -16.5700
            11  C8x C    17.1293  -16.5700
            12  X   F    22.3730  -12.4450
            13  N1b N    22.3730  -15.2416
            14  C1b C    23.5615  -14.5424
            15  C1d C    24.7501  -15.2416
            16  C1b C    14.1229  -14.5424
            17  C8y C    12.9344  -15.2416
            18  C8y C    11.6759  -14.5424
            19  C8x C    10.4873  -15.2416
            20  C8x C    10.4874  -16.6399
            21  C8x C    11.7458  -17.3390
            22  C8x C    12.9344  -16.6399
            23  X   F    11.6758  -13.1441
            24  C8y C    14.8920  -17.6886
            25  C8x C    13.4937  -17.6886
            26  C8x C    13.0043  -19.0170
            27  O2x O    14.1928  -19.8560
            28  N5x N    15.3115  -19.0170
            29  O1a O    25.9387  -15.9407
            30  C5a C    24.1209  -16.5001
            31  C1d C    25.3793  -13.9831
            32  X   F    26.7776  -13.9831
            33  X   F    24.6103  -12.7945
            34  X   F    26.0086  -12.7246
            35  O5a O    22.7225  -16.5001
            36  N1a N    24.8899  -17.6187
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    5  12 1
            14    4  13 1
            15   13  14 1
            16   14  15 1
            17   16   9 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   10  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 1
            31   24  28 2
            32   15  29 1 #Up
            33   15  30 1
            34   15  31 1
            35   31  32 1
            36   31  33 1
            37   31  34 1
            38   30  35 2
            39   30  36 1
///
ENTRY       D11476                      Drug
NAME        Balovaptan (USAN/INN)
FORMULA     C22H24ClN5O
EXACT_MASS  409.1669
MOL_WEIGHT  409.9119
EFFICACY    Antipsychotic, Vasopressin receptor antagonist
COMMENT     Treatment of autism
TARGET      AVPR1A [HSA:552] [KO:K04226]
DBLINKS     CAS: 1228088-30-9
            PubChem: 384585452
ATOM        29
            1   C8y C    15.6800  -15.7500
            2   C1x C    14.8400  -14.6300
            3   N1y N    15.1900  -13.3000
            4   C1x C    16.4500  -12.7400
            5   N4y N    17.0800  -15.7500
            6   C8y C    17.7100  -13.3700
            7   C8y C    17.9900  -14.7000
            8   C8x C    19.3200  -15.1200
            9   C8x C    20.3700  -14.2100
            10  C8y C    20.0900  -12.8100
            11  C8x C    18.7600  -12.3900
            12  X   Cl   21.1400  -11.9000
            13  C1a C    14.1400  -12.3900
            14  N5x N    15.2600  -17.0800
            15  N5x N    16.3800  -17.9200
            16  C8y C    17.5000  -17.0800
            17  C1y C    18.8300  -17.5000
            18  C1x C    18.8300  -18.9000
            19  C1x C    20.0200  -19.6000
            20  C1y C    21.2800  -18.9000
            21  C1x C    21.2800  -17.5000
            22  C1x C    20.0200  -16.8000
            23  O2a O    22.4700  -19.6000
            24  C8y C    23.7300  -18.9000
            25  N5x N    24.9200  -19.6700
            26  C8x C    26.1100  -18.9700
            27  C8x C    26.1100  -17.5700
            28  C8x C    24.9200  -16.8700
            29  C8x C    23.7300  -17.5000
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13   10  12 1
            14    3  13 1
            15    1  14 2
            16   14  15 1
            17   15  16 2
            18    5  16 1
            19   17  16 1 #Up
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1 #Down
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
///
ENTRY       D11477                      Drug
NAME        Pozelimab (USAN)
FORMULA     C6418H9898N1690O2026S42
EXACT_MASS  144405.1712
MOL_WEIGHT  144494.1001
SEQUENCE    (Heqvy chain)
            QVQLQESGPG LVKPSETLSL TCTVSGDSVS SSYWTWIRQP PGKGLEWIGY IYYSGSSNYN
            PSLKSRATIS VDTSKNQFSL KLSSVTAADT AVYYCAREGN VDTTMIFDYW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPPCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLG
            (Light chain)
            AIQMTQSPSS LSASVGDRVT ITCRASQGIR NDLGWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFAGRGSGTD FTLTISSLQP EDFATYYCLQ DFNYPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H134-L214, H147-H203, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'95, H'134-L'214, H'147-H'203, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-complement C5 antibody
COMMENT     Monoclonal antibody
            Treatment of paroxysmal nocturnal hemoglobinuria
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 2096328-94-6
            PubChem: 384585453
///
ENTRY       D11478                      Drug
NAME        Branebrutinib (USAN)
FORMULA     C20H23FN4O2
EXACT_MASS  370.1805
MOL_WEIGHT  370.4206
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Antineoplastic, Autoimmune disease treatment, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of autoimmune diseases and hematologic malignancies
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1912445-55-6
            PubChem: 384585454
ATOM        27
            1   C8x C    22.4700  -12.5300
            2   C8y C    22.4700  -13.9300
            3   C8y C    21.2800  -14.6300
            4   C8y C    20.0200  -13.9300
            5   C8y C    20.0200  -12.5300
            6   C8y C    21.2800  -11.8300
            7   C8y C    18.9649  -14.9120
            8   C8y C    19.5728  -16.2190
            9   N4x N    21.0036  -16.0447
            10  C1a C    18.8905  -17.4469
            11  C1a C    17.5954  -14.6445
            12  C5a C    23.6853  -14.6251
            13  N1a N    24.8737  -13.9323
            14  O5a O    23.6911  -16.0297
            15  X   F    21.2972  -10.4301
            16  N1y N    18.8134  -11.8200
            17  C1x C    18.8250  -10.4300
            18  C1x C    17.6185   -9.7199
            19  C1x C    16.4002  -10.4097
            20  C1y C    16.3886  -11.7997
            21  C1x C    17.5952  -12.5098
            22  N1b N    15.1509  -12.5002
            23  C5a C    13.9353  -11.7840
            24  C3b C    12.7231  -12.4695
            25  O5a O    13.9480  -10.3601
            26  C3b C    11.5107  -13.1695
            27  C1a C    10.2982  -13.8695
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    3   9 1
            11    8  10 1
            12    7  11 1
            13    2  12 1
            14   12  13 1
            15   12  14 2
            16    6  15 1
            17    5  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24   20  22 1 #Up
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 3
            29   26  27 1
///
ENTRY       D11479                      Drug
NAME        Mivebresib (USAN/INN)
FORMULA     C22H19F2N3O4S
EXACT_MASS  459.1064
MOL_WEIGHT  459.4658
EFFICACY    Antineoplastic
TARGET      BRD4 [HSA:23476] [KO:K11722]
DBLINKS     CAS: 1445993-26-9
            PubChem: 384585455
            PDB-CCD: 8NG
ATOM        32
            1   C8y C     5.5300  -13.0900
            2   C8x C     5.5300  -14.4900
            3   C8y C     6.7424  -15.1900
            4   C8y C     7.9549  -14.4900
            5   C8x C     7.9549  -13.0900
            6   C8x C     6.7424  -12.3900
            7   X   F     4.3176  -12.3900
            8   X   F     6.7424  -16.5898
            9   O2a O     9.1860  -15.2010
            10  C8y C    10.3912  -14.5053
            11  C8y C    11.5735  -15.1881
            12  C8x C    12.7860  -14.4883
            13  C8y C    12.7862  -13.0883
            14  C8x C    11.6038  -12.4055
            15  C8x C    10.3913  -13.1053
            16  N1b N    14.0156  -12.3784
            17  S4a S    15.2213  -13.0745
            18  C1b C    16.4035  -12.3919
            19  C1a C    17.5974  -13.0814
            20  C8y C    11.5734  -16.5898
            21  C8x C    10.3434  -17.3000
            22  N4y N    10.3434  -18.7000
            23  C8y C    11.5559  -19.4000
            24  C8y C    12.7859  -18.6898
            25  C8y C    12.7859  -17.2898
            26  N4x N    14.1174  -19.1223
            27  C8x C    14.9403  -17.9897
            28  C8x C    14.1173  -16.8571
            29  C1a C     9.1478  -19.3904
            30  O5x O    11.5559  -20.7900
            31  O3c O    14.7889  -14.4268
            32  O3c O    15.9213  -14.2869
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   11  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   24  26 1
            29   26  27 1
            30   27  28 2
            31   25  28 1
            32   22  29 1
            33   23  30 2
            34   17  31 2
            35   17  32 2
///
ENTRY       D11480                      Drug
NAME        Crizanlizumab (USAN/INN);
            Crizanlizumab-tmca;
            Adakveo (TN)
FORMULA     C6458H9948N1712O2050S58
EXACT_MASS  146139.0612
MOL_WEIGHT  146230.0981
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKVSGYTFT SYDINWVRQA PGKGLEWMGW IYPGDGSIKY
            NEKFKGRVTM TVDKSTDTAY MELSSLRSED TAVYYCARRG EYGNYEGAMD YWGQGTLVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVTSSNFGT QTYTCNVDHK PSNTKVDKTV ERKCCVECPP CPAPPVAGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVQFNWYV DGMEVHNAKT KPREEQFNST
            FRVVSVLTVV HQDWLNGKEY KCAVSNKGLP APIEKTISKT KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPMLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQSVD YDGHSYMNWY QQKPGKAPKL LIYAASNLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQQSDENPL TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H136-L218, H149-H205, H224-H'224, H225-H'225, H228-H'228, H231-H'231, H262-H322, H368-H426, H'22-H'96, H'136-L'218, H'149-H'205, H'262-H'322, H'368-H'426, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
REMARK      ATC code: B06AX01
            Product: D11480<US>
EFFICACY    Anti-anemic, Anti-P-selectin antibody
  DISEASE   Sickle cell disease [DS:H00229]
COMMENT     Monoclonal antibody
            Treatment of sickle-cell disease
TARGET      SELP (CD62P) [HSA:6403] [KO:K06496]
DBLINKS     CAS: 1690318-25-2
            PubChem: 384585456
///
ENTRY       D11481                      Drug
NAME        Tomivosertib hydrochloride (USAN)
FORMULA     C17H20N6O2. HCl
EXACT_MASS  376.1415
MOL_WEIGHT  376.8406
REMARK      Chemical structure group: DG03019
EFFICACY    Antineoplastic, MAP kinase interacting serine/threonine kinase inhibitor
TARGET      MKNK [HSA:8569 2872] [KO:K04372]
DBLINKS     CAS: 1849590-02-8
            PubChem: 384585457
ATOM        26
            1   N5x N    14.0446  -15.0228
            2   C8y C    14.0446  -16.4203
            3   C8x C    15.3023  -17.1190
            4   C8y C    16.4902  -16.4203
            5   N5x N    16.4902  -15.0228
            6   C8x C    15.3023  -14.3241
            7   N1a N    12.8568  -17.1190
            8   N1b N    17.7479  -17.1190
            9   C8y C    18.9357  -16.4203
            10  C8y C    20.1236  -17.1190
            11  N4y N    21.3114  -16.4203
            12  C8y C    21.3114  -15.0228
            13  C8y C    20.1236  -14.3241
            14  C8x C    18.9357  -15.0228
            15  C1z C    22.6390  -16.8395
            16  N1x N    23.4775  -15.7216
            17  C5x C    22.6390  -14.5337
            18  C1x C    21.7307  -17.8178
            19  C1x C    22.1499  -19.2152
            20  C1x C    23.5474  -19.4947
            21  C1x C    24.4557  -18.4466
            22  C1x C    24.0365  -17.1190
            23  O5x O    23.0582  -13.2061
            24  O5x O    20.1236  -18.5165
            25  C1a C    20.1236  -12.9266
            26  X   Cl   26.5300  -16.8000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   15  22 1
            26   17  23 2
            27   10  24 2
            28   13  25 1
///
ENTRY       D11482                      Drug
NAME        Tiragolumab (USAN/INN);
            Tiragolumab (genetical recombination) (JAN)
FORMULA     C6620H10206N1742O2074S40
EXACT_MASS  148571.5529
MOL_WEIGHT  148662.8966
SEQUENCE    (Heavy chain)
            EVQLQQSGPG LVKPSQTLSL TCAISGDSVS SNSAAWNWIR QSPSRGLEWL GKTYYRFKWY
            SDYAVSVKGR ITINPDTSKN QFSLQLNSVT PEDTAVFYCT RESTTYDLLA GPFDYWGQGT
            LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA
            PELLGGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP
            REEQYNSTYR VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL
            PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT
            VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQTVL YSSNNKKYLA WYQQKPGQPP NLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQQYYST PFTFGPGTKV EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H99, H153-H209, H229-L220, H235-H'235, H238-H'238, H270-H330, H376-H434, H'22-H'99, H'153-H'209, H'229-L'220, H'270-H'330, H'376-H'434, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-TIGIT receptor antibody
COMMENT     Monoclonal antibody
TARGET      TIGIT [HSA:201633] [KO:K16350]
DBLINKS     CAS: 1918185-84-8
            PubChem: 384585458
///
ENTRY       D11483                      Drug
NAME        Lesofavumab (USAN/INN)
FORMULA     C6552H10094N1714O2042S48
EXACT_MASS  146994.5298
MOL_WEIGHT  147085.6314
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of influenza B infection
TARGET      Influenza B virus hemagglutinin [KO:K25502]
DBLINKS     CAS: 1807960-57-1
            PubChem: 384585459
///
ENTRY       D11484                      Drug
NAME        Pegcantratinib (USAN/INN)
FORMULA     C30H24N4O6(C2H4O)n
EFFICACY    Antipsoriatic, Tropomyosin receptor kinase inhibitor
COMMENT     Topical treatment of pruritus associated with psoriasis vulgaris
TARGET      NTRK1 (TRKA) [HSA:4914] [KO:K03176]
DBLINKS     CAS: 1233363-33-1
            PubChem: 384585460
ATOM        43
            1   C8y C    15.1900  -14.5600
            2   C8y C    15.8200  -13.3000
            3   C8y C    15.1200  -12.1100
            4   C8y C    13.7200  -12.1100
            5   C8y C    13.0200  -13.3700
            6   C8y C    13.7900  -14.5600
            7   C8y C    11.6900  -13.6500
            8   C8y C    11.5500  -15.0500
            9   N4y N    12.8800  -15.6100
            10  N4y N    16.2400  -15.6100
            11  C8y C    17.5000  -14.9800
            12  C8y C    17.2900  -13.5100
            13  C1x C    15.5400  -10.7800
            14  N1x N    14.3500   -9.9400
            15  C5x C    13.2300  -10.7800
            16  O5x O    11.9000  -10.4300
            17  C1z C    15.2600  -17.9900
            18  C1x C    13.8600  -17.9900
            19  C1y C    12.8800  -17.0100
            20  C1z C    16.2400  -17.0100
            21  C8x C    18.8300  -15.4700
            22  C8x C    19.8800  -14.6300
            23  C8x C    19.6700  -13.1600
            24  C8x C    18.4100  -12.6700
            25  C8x C    10.5700  -12.8100
            26  C8x C     9.3100  -13.4400
            27  C8x C     9.1700  -14.8400
            28  C8x C    10.2900  -15.6100
            29  O2x O    14.5600  -16.1000
            30  C7x C    17.0800  -19.2500
            31  O7x O    16.6600  -17.9900
            32  C5x C    14.8400  -19.3200
            33  N1y N    15.9600  -20.1600
            34  O6a O    18.4100  -19.6700
            35  O5x O    13.5100  -19.7400
            36  C1b C    15.9600  -21.5600
            37  C1b C    17.2200  -22.1900
            38  O2a O    18.4100  -21.4900
            39  C1b C    19.6700  -22.1200
            40  C1b C    20.8383  -21.3486
            41  O2a O    22.1083  -21.9838
            42  C1a C    24.3366  -20.7160
            43  C1a C    17.4524  -16.3100
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14    2  12 1
            15    3  13 1
            16   13  14 1
            17   14  15 1
            18    4  15 1
            19   15  16 2
            20   17  18 1
            21   18  19 1
            22   19   9 1
            23   10  20 1
            24   20  17 1
            25   11  21 2
            26   21  22 1
            27   22  23 2
            28   23  24 1
            29   12  24 2
            30    7  25 2
            31   25  26 1
            32   26  27 2
            33   27  28 1
            34    8  28 2
            35   20  29 1
            36   19  29 1
            37   30  31 1
            38   31  17 1
            39   17  32 1
            40   32  33 1
            41   30  33 1
            42   30  34 2
            43   32  35 2
            44   33  36 1
            45   36  37 1
            46   37  38 1
            47   38  39 1
            48   39  40 1
            49   40  41 1
            50   41  42 1
            51   20  43 1
BRACKET     1    19.4600  -23.5200   19.4600  -20.3000
            1    23.2400  -20.3000   23.2400  -23.5200
            1  n
  ORIGINAL  1   39  40  41
  REPEAT    1 
///
ENTRY       D11485                      Drug
NAME        Tazemetostat hydrobromide (JAN/USAN);
            Tazverik (TN)
FORMULA     C34H44N4O4. HBr
EXACT_MASS  652.2624
MOL_WEIGHT  653.6495
CLASS       Transporter substrate
             DG01665  ABCB1 substrate
            Transporter inhibitor
             DG02864  SLC47A1 inhibitor
             DG03110  SLC47A2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XX72
            Chemical structure group: DG03020
            Product (DG03020): D11485<JP/US>
EFFICACY    Antineoplastic, histone methyltransferase inhibitor
  DISEASE   Epithelioid sarcoma [DS:H02427]
            Follicular Lymphoma (EZH2 mutation positive) [DS:H01613]
COMMENT     Treatment of epithelioid sarcoma
TARGET      EZH2* [HSA_VAR:2146v1] [HSA:2146] [KO:K11430]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION Transporter inhibition: SLC47A1 [HSA:55244], SLC47A2 [HSA:146802]
DBLINKS     CAS: 1467052-75-0
            PubChem: 384585461
ATOM        43
            1   C1x C     8.9644  -12.3261
            2   O2x O     8.9644  -13.7268
            3   C1x C    10.1550  -14.4272
            4   C1x C    11.4157  -13.7268
            5   N1y N    11.4157  -12.3261
            6   C1x C    10.1550  -11.6258
            7   C1b C    12.6063  -11.6258
            8   C8y C    13.8669  -12.3261
            9   C8x C    13.8669  -13.7268
            10  C8x C    15.0575  -14.4272
            11  C8y C    16.2481  -13.7268
            12  C8x C    16.2481  -12.3261
            13  C8x C    15.0575  -11.6258
            14  C8y C    17.5087  -14.4272
            15  C8x C    17.5087  -15.8279
            16  C8y C    18.6993  -16.5282
            17  C8y C    19.8899  -15.8279
            18  C8y C    19.8899  -14.4272
            19  C8x C    18.6993  -13.7268
            20  C5a C    21.0805  -13.7268
            21  N1b N    22.3411  -14.4272
            22  O5a O    21.0805  -12.3261
            23  C1b C    23.5317  -13.7268
            24  C8y C    24.7223  -14.4272
            25  C8y C    24.7223  -15.8279
            26  N4x N    25.9129  -16.5282
            27  C8y C    27.1034  -15.8279
            28  C8x C    27.1034  -14.4272
            29  C8y C    25.9129  -13.7268
            30  C1a C    25.9129  -12.3261
            31  C1a C    28.3641  -16.5282
            32  O5x O    23.4616  -16.5282
            33  C1a C    21.1505  -16.5282
            34  N1c N    18.6993  -17.9289
            35  C1y C    19.8899  -18.6292
            36  C1b C    17.5087  -18.6292
            37  C1x C    19.8899  -20.0299
            38  C1x C    21.1505  -20.7303
            39  O2x O    22.3411  -20.0299
            40  C1x C    22.3411  -18.6292
            41  C1x C    21.1505  -17.9289
            42  C1a C    16.3181  -17.9289
            43  X   Br   28.2100  -20.3700
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   24  29 2
            33   29  30 1
            34   27  31 1
            35   25  32 2
            36   17  33 1
            37   16  34 1
            38   34  35 1
            39   34  36 1
            40   35  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   35  41 1
            46   36  42 1
///
ENTRY       D11486                      Drug
NAME        Lonapegsomatropin (USAN/INN);
            Lonapegsomatropin-tcgd;
            Skytrofa (TN)
SEQUENCE    FPTIPLSRLF DNAMLRAHRL HQLAFDTYQE FEEAYIPKEQ KYSFLQNPQT SLCFSESIPT
            PSNREETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS LVYGASDSNV YDLLKDLEEG
            IQTLMGRLED GSPRTGQIFK QTYSKFDTNS HNDDALLKNY GLLYCFRKDM DKVETFLRIV
            QCRSVEGSCG F
            (Disulfide bridge: 53-165, 182-189)
  TYPE      Peptide
CLASS       Hormonal agent
             DG03170  Growth hormone receptor agonist
REMARK      Product: D11486<US>
EFFICACY    Growth hormone (GH) receptor agonist
  DISEASE   Growth hormone deficiency [DS:H00254]
COMMENT     Treatment of growth hormone deficiency
TARGET      GHR [HSA:2690] [KO:K05080]
DBLINKS     CAS: 1934255-39-6
            PubChem: 384585462
///
ENTRY       D11487                      Drug
NAME        Tislelizumab (USAN/INN);
            Tislelizumab (genetical recombination) (JAN)
FORMULA     C6410H9916N1686O2009S40
EXACT_MASS  143935.4421
MOL_WEIGHT  144024.0108
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCTVSGFSLT SYGVHWIRQP PGKGLEWIGV IYADGSTNYN
            PSLKSRVTIS KDTSKNQVSL KLSSVTAADT AVYYCARAYG NYWYIDVWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP PVAGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVAVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSESVS NDVAWYQQKP GQPPKLLINY AFHRFTGVPD
            RFSGSGYGTD FTLTISSLQA EDVAVYYCHQ AYSSPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H132-L214, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'95, H'132-L'214, H'145-H'201, H'259-H'319, H'365-H'423, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      ATC code: L01FF09
EFFICACY    Antineoplastic, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
INTERACTION  
DBLINKS     CAS: 1858168-59-8
            PubChem: 384585463
///
ENTRY       D11488                      Drug
NAME        Cetrelimab (USAN/INN)
FORMULA     C6436H9954N1710O2026S42
EXACT_MASS  144957.6709
MOL_WEIGHT  145046.8714
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS SYAISWVRQA PGQGLEWMGG IIPIFDTANY
            AQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYCARPG LAAAYDTGSL DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNHYT QKSLSLSLGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVR SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RNYWPLTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H1347-L214, H150-H206, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'137-L'214, H'150-H'206, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Antineoplastic, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2050478-92-5
            PubChem: 384585464
///
ENTRY       D11489                      Drug
NAME        Cibisatamab (USAN/INN)
FORMULA     C8563H13193N2273O2682S59
EXACT_MASS  192665.936
MOL_WEIGHT  192784.8314
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT EFGMNWVRQA PGQGLEWMGW INTKTGEATY
            VEEFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARWD FAYYVEAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDGGGGS GGGGSEVQLL
            ESGGGLVQPG GSLRLSCAAS GFTFSTYAMN WVRQAPGKGL EWVSRIRSKY NNYATYYADS
            VKGRFTISRD DSKNTLYLQM NSLRAEDTAV YYCVRHGNFG NSYVSWFAYW GQGTLVTVSS
            ASVAAPSVFI FPPSDEQLKS GTASVVCLLN NFYPREAKVQ WKVDNALQSG NSQESVTEQD
            SKDSTYSLSS TLTLSKADYE KHKVYACEVT HQGLSSPVTK SFNRGECDKT HTCPPCPAPE
            AAGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALGAPIE KTISKAKGQP REPQVYTLPP
            CRDELTKNQV SLWCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPGK
            (B chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT EFGMNWVRQA PGQGLEWMGW INTKTGEATY
            VEEFKGRVTF TTDTSTSTAY MELRSLRSDD TAVYYCARWD FAYYVEAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPEAAG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALGAPIEKTI SKAKGQPREP QVCTLPPSRD
            ELTKNQVSLS CAVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL VSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKASAAVG TYVAWYQQKP GKAPKLLIYS ASYRKRGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCHQ YYTYPLFTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (D chain)
            QAVVTQEPSL TVSPGGTVTL TCGSSTGAVT TSNYANWVQE KPGQAFRGLI GGTNKRAPGT
            PARFSGSLLG GKAALTLSGA QPEDEAEYYC ALWYSNLWVF GGGTKLTVLS SASTKGPSVF
            PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV
            TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSC
            (Disulfide bridge: A22-A96, A148-A204, A224-C215, A257-A333, A387-A447, A467-B224, A473-B230, A476-B233, A508-A568, H601-B353, A614-A672, B22-B96, B148-B204, B224-D214, B265-B325, B371-B429, C23-C88, C135-C195, D22-D90, D138-D194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CEACAM5 (CD66e) [HSA:1048] [KO:K06499]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 1855925-27-7
            PubChem: 384585465
///
ENTRY       D11490                      Drug
NAME        Pitolisant hydrochloride (USAN);
            Wakix (TN)
FORMULA     C17H26ClNO. HCl
EXACT_MASS  331.147
MOL_WEIGHT  332.3084
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N07XX11
            Chemical structure group: DG03021
            Product (DG03021): D11490<US>
EFFICACY    Nootropic, H3 receptor inverse agonist/antagonist
  DISEASE   Narcolepsy [DS:H01293]
COMMENT     Treatment of narcolepsy
TARGET      HRH3 [HSA:11255] [KO:K04151]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 903576-44-3
            PubChem: 384585466
ATOM        21
            1   C1x C    26.4831  -15.4835
            2   C1x C    26.4831  -16.8847
            3   C1x C    25.2921  -17.5854
            4   C1x C    24.0310  -16.8847
            5   N1y N    24.0310  -15.4835
            6   C1x C    25.2921  -14.7829
            7   C1b C    22.8399  -14.7829
            8   C1b C    21.6489  -15.4835
            9   C1b C    20.4579  -14.7829
            10  O2a O    19.2668  -15.4835
            11  C1b C    18.0758  -14.7829
            12  C1b C    16.8847  -15.4835
            13  C1b C    15.6937  -14.7829
            14  C8y C    14.4326  -15.4835
            15  C8x C    14.4326  -16.8847
            16  C8x C    13.1715  -17.5854
            17  C8y C    11.9805  -16.8847
            18  C8x C    11.9805  -15.4835
            19  C8x C    13.1715  -14.7829
            20  X   Cl   10.7894  -17.5854
            21  X   Cl   28.3500  -16.1700
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
///
ENTRY       D11491                      Drug
NAME        Selicrelumab (USAN/INN)
FORMULA     C6476H9962N1726O2022S58
EXACT_MASS  146117.3562
MOL_WEIGHT  146208.5125
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT GYYMHWVRQA PGQGLEWMGW INPDSGGTNY
            AQKFQGRVTM TRDTSISTAY MELNRLRSDD TAVYYCARDQ PLGYCTNGVC SYFDYWGQGT
            LVTVSSASTK GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS NFGTQTYTCN VDHKPSNTKV DKTVERKCCV ECPPCPAPPV
            AGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTRFVVSV LTVVHQDWLN GKEYKCKVSN KGLPAPIEKT ISKTKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PMLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIY SWLAWYQQKP GKAPNLLIYT ASTLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANIFPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H140-L214, H153-H209, H232-H'232, H235-H'235, H266-H326, H372-H430, H'22-H'96, H'140-L'214, H'153-H'209, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD40 antibody
COMMENT     Monoclonal antibody
            Treatment of colorectal cancer
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 1622140-49-1
            PubChem: 384585467
///
ENTRY       D11492                      Drug
NAME        Monomethyl fumarate (USAN);
            Bafiertam (TN)
FORMULA     C5H6O4
EXACT_MASS  130.0266
MOL_WEIGHT  130.0987
REMARK      Product: D11492<US>
EFFICACY    Immunomodulator
  DISEASE   Multiple sclerosis [DS:H01490]
COMMENT     Treatment of relapsing forms of multiple sclerosis
DBLINKS     CAS: 2756-87-8
            PubChem: 384585468
            ChEBI: 167450
ATOM        9
            1   O7a O    15.8200  -15.8200
            2   C7a C    14.6300  -16.5200
            3   C1a C    17.0100  -16.5200
            4   C2b C    13.4400  -15.8200
            5   O6a O    14.6300  -17.9200
            6   C2b C    12.2500  -16.5200
            7   C6a C    11.0600  -15.8200
            8   O6a O     9.8700  -16.5200
            9   O6a O    11.0600  -14.4200
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 2
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       D11493                      Drug
NAME        Arimoclomol citrate (USAN)
FORMULA     C14H20ClN3O3. C6H8O7
EXACT_MASS  505.1463
MOL_WEIGHT  505.9034
REMARK      ATC code: N07XX17
            Chemical structure group: DG03022
EFFICACY    Protein synthesis stimulant
COMMENT     Treatment of Niemann Pick disease, type C
DBLINKS     CAS: 368860-21-3
            PubChem: 384585469
ATOM        34
            1   C8x C    24.6732  -14.4277
            2   N5y N    24.6732  -15.8913 #+
            3   C8x C    23.4883  -16.5883
            4   C8y C    22.2338  -15.8913
            5   C8x C    22.2338  -14.4277
            6   C8x C    23.4883  -13.7307
            7   O3a O    25.8580  -16.5883 #-
            8   C2c C    21.0489  -16.5883
            9   N2b N    19.7944  -15.8913
            10  X   Cl   21.0489  -17.9822
            11  O2a O    18.6095  -16.5883
            12  C1b C    17.4247  -15.8913
            13  C1c C    16.2398  -16.5883
            14  C1b C    15.0549  -15.8913
            15  O1a O    16.2398  -17.9822
            16  N1y N    13.8701  -16.5883
            17  C1x C    13.8701  -17.9822
            18  C1x C    12.6155  -18.6792
            19  C1x C    11.4307  -17.9822
            20  C1x C    11.4307  -16.5883
            21  C1x C    12.6155  -15.8913
            22  C1d C    32.1570  -15.9214
            23  C1b C    30.9751  -16.6166
            24  C1b C    33.3389  -16.6166
            25  C6a C    32.8522  -14.7395
            26  O1a O    31.4618  -14.7395
            27  C6a C    29.7932  -15.9909
            28  C6a C    33.3389  -18.0071
            29  O6a O    32.1570  -13.5576
            30  O6a O    34.3122  -14.7395
            31  O6a O    28.5418  -16.6861
            32  O6a O    29.7932  -14.6004
            33  O6a O    34.6599  -18.7718
            34  O6a O    32.1570  -18.7718
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 2
            10    8  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1 #Down
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   22  23 1
            24   22  24 1
            25   22  25 1
            26   22  26 1
            27   23  27 1
            28   24  28 1
            29   25  29 1
            30   25  30 2
            31   27  31 1
            32   27  32 2
            33   28  33 1
            34   28  34 2
///
ENTRY       D11494                      Drug
NAME        Lisavanbulin (USAN/INN)
FORMULA     C26H29N9O3
EXACT_MASS  515.2393
MOL_WEIGHT  515.567
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 1263384-43-5
            PubChem: 384585470
ATOM        38
            1   C8x C    13.5501  -26.7738
            2   C8x C    12.9179  -25.5796
            3   C8x C    11.5130  -25.5796
            4   C8x C    10.8106  -26.7035
            5   C8y C    11.4428  -27.9679
            6   C8y C    12.8476  -27.9679
            7   N5x N    10.9511  -29.3025
            8   C8y C    12.0750  -30.1454
            9   N4y N    13.2691  -29.3025
            10  C8y C    12.0750  -31.5503
            11  C1b C    14.4632  -30.0049
            12  C5a C    15.6574  -29.3025
            13  C8y C    16.8515  -30.0049
            14  O5a O    15.6574  -27.8976
            15  C8x C    16.8515  -31.4098
            16  C8x C    18.1159  -32.1122
            17  C8y C    19.3100  -31.4098
            18  C8x C    19.3100  -30.0049
            19  C8x C    18.1159  -29.3025
            20  C8y C    10.9511  -32.3932
            21  N5x N    11.3725  -33.7278
            22  O2x O    12.7774  -33.7278
            23  N5x N    13.1989  -32.3932
            24  N1b N     9.7570  -31.6908
            25  C1b C     8.5628  -32.3932
            26  C1b C     7.3687  -31.6908
            27  C3b C     6.1746  -32.3932
            28  N3a N     4.9102  -33.0956
            29  N1b N    20.5041  -32.1122
            30  C5a C    21.7189  -31.4240
            31  C1c C    22.9140  -32.1272
            32  C1b C    24.1127  -31.4481
            33  C1b C    25.2872  -32.1390
            34  C1b C    26.4960  -31.4541
            35  C1b C    27.7168  -32.1726
            36  O5a O    21.7303  -30.0303
            37  N1a N    22.9026  -33.5299
            38  N1a N    28.9257  -31.4884
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    6   9 1
            11    8  10 1
            12   11   9 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   10  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   10  23 2
            27   20  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 3
            32   17  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   30  36 2
            40   31  37 1 #Down
            41   35  38 1
///
ENTRY       D11495                      Drug
NAME        Belapectin (USAN)
EFFICACY    Antifibrosis, Antineoplastic, Galectin inhibitor
COMMENT     Treatment of fibrosis and cancer
TARGET      LGALS3 [HSA:3958] [KO:K06831]
DBLINKS     CAS: 1980787-47-0
            PubChem: 384585471
///
ENTRY       D11496                      Drug
NAME        Obexelimab (USAN)
FORMULA     C6562H10108N1724O2044S50
EXACT_MASS  147364.604
MOL_WEIGHT  147456.0453
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLKL SCAASGYTFT SYVMHWVRQA PGKGLEWIGY INPYNDGTKY
            NEKFQGRVTI SSDKSISTAY MELSSLRSED TAMYYCARGT YYYGTRVFDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV EHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK AFPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIVMTQSPAT LSLSPGERAT LSCRSSKSLQ NVNGNTYLYW FQQKPGQSPQ LLIYRMSNLN
            SGVPDRFSGS GSGTEFTLTI SSLEPEDFAV YYCMQHLEYP ITFGAGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L219, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'219, H'265-H'325, H'371- H'429, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Immunomodulator, Anti-CD19 antibody
COMMENT     Monoclonal antibody
TARGET      CD19 [HSA:930] [KO:K06465]
DBLINKS     CAS: 1690307-05-1
            PubChem: 384585472
///
ENTRY       D11497                      Drug
NAME        Flubrobenguane F18 (USAN)
FORMULA     C11H15BrFN3O
EXACT_MASS  302.0408
MOL_WEIGHT  304.1587
EFFICACY    Diagnostic
DBLINKS     CAS: 1037359-47-9
            PubChem: 384585473
ATOM        17
            1   C8y C    10.2200  -13.4400
            2   C8y C    10.2200  -14.8400
            3   C8x C    11.4324  -15.5400
            4   C8y C    12.6449  -14.8400
            5   C8x C    12.6449  -13.4400
            6   C8x C    11.4324  -12.7400
            7   X   Br    9.0076  -15.5400
            8   C1b C    13.8760  -15.5510
            9   N1b N    15.0812  -14.8553
            10  C2c C    16.2635  -15.5381
            11  N1a N    17.4575  -14.8488
            12  N2a N    16.2635  -16.9398
            13  O2a O     9.0076  -12.7400
            14  C1b C     7.8121  -13.4304
            15  C1b C     6.6247  -12.7449
            16  C1b C     5.4335  -13.4329
            17  X   F     4.2440  -12.7462
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
///
ENTRY       D11498                      Drug
NAME        Quetmolimab (USAN)
FORMULA     C6438H9870N1698O2006S48
EXACT_MASS  144600.9109
MOL_WEIGHT  144690.5474
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYYIHWVKQA PGQGLEWIGW IYPGDGSPKF
            NERFKGRTTL TADKSTNTAY MLLSSLRSED TAVYFCATGP TDGDYFDYWG QGTTVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK CCVECPPCPA PPAAAPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASGNIH NFLAWYQQKP GKAPKLLIYN EKTLADGVPS
            RFSGSGSGTD YTLTISSLQP EDFATYFCQQ FWSTPYTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H133-L214, H146-H202, H221-H'221, H222-H'222, H225-H'225, H228-H'228, H259-H319, H365-H423, H'22-H'96, H'133-L'214, H'146-H'202, H'259-H'319, H'365-H'423, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-fractalkine antibody
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis and Crohn's disease
TARGET      CX3CL1 [HSA:6376] [KO:K05508]
DBLINKS     CAS: 2084037-83-0
            PubChem: 384585474
///
ENTRY       D11499                      Drug
NAME        Eltanexor (USAN/INN)
FORMULA     C17H10F6N6O
EXACT_MASS  428.082
MOL_WEIGHT  428.2913
EFFICACY    Antineoplastic, Nuclear export inhibitor
TARGET      XPO1 [HSA:7514] [KO:K14290]
DBLINKS     CAS: 1642300-52-4
            PubChem: 384585475
ATOM        30
            1   C8x C    12.9501  -15.3301
            2   C8y C    12.9501  -16.7301
            3   C8x C    14.1401  -17.4301
            4   C8y C    15.4001  -16.7301
            5   C8x C    15.4001  -15.3301
            6   C8y C    14.1401  -14.6301
            7   C1d C    14.1401  -13.2301
            8   X   F    12.7401  -13.2301
            9   X   F    15.5401  -13.2301
            10  X   F    14.1401  -11.8301
            11  C1d C    11.7601  -17.4301
            12  X   F    11.0601  -16.2401
            13  X   F    12.4601  -18.6902
            14  X   F    10.5001  -18.1302
            15  C8y C    16.5901  -17.4301
            16  N5x N    16.5901  -18.8302
            17  N4y N    17.9902  -19.2502
            18  C8x C    18.7602  -18.1302
            19  N5x N    17.9202  -17.0101
            20  C2b C    18.4102  -20.5802
            21  C2c C    19.8102  -20.5802
            22  C5a C    20.5051  -21.7952
            23  N1a N    21.9097  -21.8010
            24  O5a O    19.8123  -22.9837
            25  C8y C    20.5127  -19.3691
            26  C8x C    21.9099  -19.3720
            27  N5x N    22.6124  -18.1610
            28  C8x C    21.9149  -16.9471
            29  N5x N    20.5177  -16.9443
            30  C8x C    19.8152  -18.1553
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    2  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15    4  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   21  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
///
ENTRY       D11500                      Drug
NAME        Donanemab (USAN)
FORMULA     C6452H10038N1708O2013S42
EXACT_MASS  144998.3882
MOL_WEIGHT  145087.7039
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYDFT RYYINWVRQA PGQGLEWMGW INPGSGNTKY
            NEKFKGRVTI TADESTSTAY MELSSLRSED TAVYYCAREG ITVYWGQGTT VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THTCPPCPAP ELLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSRDELTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPG
            (Light chain)
            DIVMTQTPLS LSVTPGQPAS ISCKSSQSLL YSRGKTYLNW LLQKPGQSPQ LLIYAVSKLD
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCVQGTHYP FTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H142-H198, H218-L219, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'142-H'198, H'218-L'219, H'259-H'319, H'365-H'423, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1931944-80-7
            PubChem: 384585476
///
ENTRY       D11501                      Drug
NAME        Samotolisib (USAN)
FORMULA     C23H26N4O3
EXACT_MASS  406.2005
MOL_WEIGHT  406.4775
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor, mTOR inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1386874-06-1
            PubChem: 384585477
ATOM        30
            1   C8y C    17.0820  -17.5105
            2   C8x C    15.8864  -16.7821
            3   C8x C    15.9078  -15.4017
            4   C8y C    17.1611  -14.6899
            5   C8y C    18.3567  -15.4183
            6   C8x C    18.3690  -16.8585
            7   N5x N    17.1825  -13.3094
            8   C8x C    18.3994  -12.6574
            9   C8y C    19.5950  -13.3858
            10  C8y C    19.5737  -14.7662
            11  N4y N    20.9185  -12.9625
            12  C8y C    21.7629  -14.1327
            13  N4y N    20.9149  -15.2555
            14  C1a C    21.4077  -11.6213
            15  O5x O    23.1433  -14.1541
            16  C1b C    21.3017  -16.6387
            17  C1c C    20.3109  -17.5924
            18  C8y C    17.0607  -18.8910
            19  C8x C    18.2563  -19.6194
            20  N5x N    18.2685  -21.0596
            21  C8x C    16.9816  -21.7117
            22  C8y C    15.7860  -20.9833
            23  C8x C    15.8073  -19.6028
            24  C1d C    14.5690  -21.6353
            25  O1a O    13.3157  -22.3471
            26  C1a C    15.2211  -22.8522
            27  C1a C    13.9170  -20.4184
            28  O2a O    20.7341  -18.9158
            29  C1a C    18.9201  -17.3189
            30  C1a C    19.7666  -19.9658
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   10  13 1
            16   11  14 1
            17   12  15 2
            18   13  16 1
            19   16  17 1
            20    1  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   22  24 1
            28   24  25 1
            29   24  26 1
            30   24  27 1
            31   17  28 1
            32   17  29 1 #Up
            33   28  30 1
///
ENTRY       D11502                      Drug
NAME        Vecabrutinib succinate (USAN)
FORMULA     C22H24ClF4N7O2. C4H6O4
EXACT_MASS  647.1882
MOL_WEIGHT  648.0063
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
REMARK      Chemical structure group: DG03023
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1947403-49-7
            PubChem: 384585478
ATOM        44
            1   C8y C    24.7005  -13.7147
            2   N5x N    24.7005  -15.1142
            3   C8x C    23.5110  -15.8139
            4   N5x N    22.2515  -15.1142
            5   C8y C    22.2515  -13.7147
            6   C8y C    23.5110  -13.0150
            7   N1y N    21.0619  -13.0150
            8   C1x C    19.8724  -13.7147
            9   C1y C    18.6129  -13.0150
            10  C1y C    18.6129  -11.6155
            11  C1x C    19.8024  -10.9158
            12  C1x C    21.0619  -11.6155
            13  N1y N    17.4233  -13.7147
            14  C5x C    17.4233  -15.1142
            15  C1y C    16.1638  -15.8139
            16  C1x C    14.9743  -15.1142
            17  C1x C    14.9743  -13.7147
            18  C1x C    16.1638  -13.0150
            19  O5x O    18.6129  -15.8139
            20  N1b N    16.1638  -17.2134
            21  C8y C    14.9743  -17.9131
            22  C8x C    14.9743  -19.3126
            23  C8y C    13.7147  -20.0123
            24  C8x C    12.5252  -19.3126
            25  C8y C    12.5252  -17.9131
            26  C8x C    13.7147  -17.2134
            27  X   Cl   11.3356  -17.2134
            28  C1d C    13.7147  -21.4118
            29  X   F    12.3153  -21.4118
            30  X   F    15.1142  -21.4118
            31  X   F    13.7147  -22.8112
            32  X   F    23.5110  -11.6155
            33  N1a N    25.8901  -13.0150
            34  C5a C    17.4233  -10.9158
            35  N1a N    16.2338  -11.6155
            36  O5a O    17.4233   -9.5163
            37  C6a C    22.1200  -20.5800
            38  C1b C    23.3324  -21.2800
            39  O6a O    20.9076  -21.2800
            40  O6a O    22.1200  -19.1800
            41  C1b C    24.5279  -20.5896
            42  C6a C    25.7153  -21.2751
            43  O6a O    26.9065  -20.5871
            44  O6a O    25.7155  -22.6798
BOND        46
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    9  13 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   14  19 2
            22   15  20 1 #Down
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   25  27 1
            31   23  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35    6  32 1
            36    1  33 1
            37   10  34 1 #Up
            38   34  35 1
            39   34  36 2
            40   37  38 1
            41   37  39 1
            42   37  40 2
            43   38  41 1
            44   41  42 1
            45   42  43 1
            46   42  44 2
///
ENTRY       D11503                      Drug
NAME        Tomaralimab (USAN)
FORMULA     C6452H9958N1706O2028S44
EXACT_MASS  145193.6239
MOL_WEIGHT  145283.1763
SEQUENCE    (Heavy chain)
            QVQLVQSGSE LKKPGASVKL SCKASGFTFT TYGINWVRQA PGQGLEWIGW IYPRDGSTNF
            NENFKDRATI TVDTSASTAY MELSSLRSED TAVYFCARLT GGTFLDYWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVLTQSPAT LSLSPGERAT LSCRASESVE YYGTSLMQWY QQKPGQPPKL LIFGASNVES
            GVPDRFSGSG SGTDFTLKIS RVEAEDVGMY FCQQSRKLPW TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H132-L218, H145-H201, H224-H'224, H227-'227, H259-H319, H365-H423, H'22-H'96, H'132-L'218, H'145-H'201, H'259-H'319, H'365-H'423, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-Toll-like receptor 2 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer and myelodysplastic syndrome
TARGET      TLR2 (CD282) [HSA:7097] [KO:K10159]
DBLINKS     CAS: 1449294-76-1
            PubChem: 384585479
///
ENTRY       D11504                      Drug
NAME        Tilsotolimod (USAN/INN)
FORMULA     C223H284N74O115P22S22
EXACT_MASS  7222.6733
MOL_WEIGHT  7227.9206
REMARK      Chemical structure group: DG03024
EFFICACY    Antineoplastic, Toll-like receptor agonist
COMMENT     Oligonucleotide
TARGET      TLR9 (CD289) [HSA:54106] [KO:K10161]
DBLINKS     CAS: 1948266-37-2
            PubChem: 384585480
///
ENTRY       D11505                      Drug
NAME        Tilsotolimod sodium (USAN)
FORMULA     C223H262N74O115P22S22Na22
EXACT_MASS  7706.2761
MOL_WEIGHT  7711.5209
REMARK      Chemical structure group: DG03024
EFFICACY    Antineoplastic, Toll-like receptor agonist
COMMENT     Oligonucleotide
TARGET      TLR9 (CD289) [HSA:54106] [KO:K10161]
DBLINKS     CAS: 2089768-67-0
            PubChem: 384585481
///
ENTRY       D11506                      Drug
NAME        Parsaclisib hydrochloride (JAN/USAN)
FORMULA     C20H22ClFN6O2. HCl
EXACT_MASS  468.1244
MOL_WEIGHT  469.34
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      Chemical structure group: DG03025
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CD [HSA:5293] [KO:K00922]
DBLINKS     CAS: 1995889-48-9
            PubChem: 384585482
ATOM        31
            1   N5x N    11.9862  -14.2157
            2   C8x C    11.9862  -15.6094
            3   N5x N    13.1708  -16.3062
            4   C8y C    14.4251  -15.6094
            5   C8y C    14.4251  -14.2157
            6   C8y C    13.1708  -13.5189
            7   N4y N    15.7491  -16.0275
            8   N5x N    16.5156  -14.9125
            9   C8y C    15.7491  -13.7976
            10  C1c C    16.9337  -16.7243
            11  C8y C    18.1183  -16.0275
            12  C8y C    19.3726  -16.7243
            13  C8y C    20.5575  -15.9578
            14  C8y C    20.5572  -14.5641
            15  C8y C    19.3726  -13.8673
            16  C8x C    18.1183  -14.6338
            17  C1a C    16.9337  -18.1180
            18  N1a N    13.1708  -12.0555
            19  C1a C    16.2368  -12.4736
            20  X   Cl   19.3029  -12.5433
            21  X   F    21.7418  -13.8673
            22  O2a O    19.3029  -18.1180
            23  C1y C    21.7425  -16.7215
            24  C1x C    21.7425  -18.1221
            25  N1x N    23.1015  -18.5382
            26  C5x C    23.9128  -17.4288
            27  C1x C    23.0461  -16.2916
            28  O5x O    25.3203  -17.3594
            29  C1b C    20.5572  -18.8148
            30  C1a C    20.5575  -20.2781
            31  X   Cl   25.4100  -20.7200
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   10  17 1 #Down
            20    6  18 1
            21    9  19 1
            22   15  20 1
            23   14  21 1
            24   12  22 1
            25   23  13 1 #Up
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   26  28 2
            32   22  29 1
            33   29  30 1
///
ENTRY       D11507                      Drug
NAME        Elexacaftor (USAN)
FORMULA     C26H34F3N7O4S
EXACT_MASS  597.2345
MOL_WEIGHT  597.6529
REMARK      Product (mixture): D11700<US>
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 2216712-66-0
            PubChem: 384585483
ATOM        41
            1   N5x N    18.0231  -16.0670
            2   C8y C    18.0231  -17.4641
            3   C8x C    19.2107  -18.1627
            4   C8x C    20.4681  -17.4641
            5   C8y C    20.4681  -16.0670
            6   C8y C    19.2107  -15.3684
            7   N1y N    19.2107  -13.9713
            8   C1x C    20.3284  -13.1330
            9   C1y C    19.9092  -11.8057
            10  C1x C    18.5121  -11.8057
            11  C1z C    18.0930  -13.1330
            12  N4y N    16.8356  -18.1627
            13  C5a C    21.6557  -15.3684
            14  N1b N    22.9131  -16.0670
            15  O5a O    21.6557  -13.9713
            16  S4a S    24.1006  -15.3684
            17  C8y C    25.2882  -16.0670
            18  C1a C    17.3944  -14.3904
            19  C1a C    16.9054  -12.4345
            20  C1a C    20.7475  -10.6880
            21  O3c O    25.0786  -14.3904
            22  O3c O    22.8432  -14.6699
            23  C8y C    25.2536  -17.4999
            24  N5x N    26.6021  -17.9786
            25  N4y N    27.4741  -16.8440
            26  C8x C    26.6645  -15.6641
            27  C1a C    28.8400  -16.8814
            28  C1a C    24.1115  -18.2860
            29  C8x C    15.5116  -17.7912
            30  C8x C    14.7436  -18.9387
            31  C8y C    15.5976  -20.0238
            32  N5x N    16.8934  -19.5468
            33  O2a O    15.2185  -21.3642
            34  C1b C    13.8185  -21.3642
            35  C1d C    13.1176  -22.5780
            36  C1d C    11.6904  -22.5772
            37  C1a C    13.8242  -23.8020
            38  C1a C    12.3967  -23.8263
            39  X   F    10.9752  -23.8138
            40  X   F    11.0050  -21.3890
            41  X   F    10.2904  -22.5772
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   11  18 1
            20   11  19 1
            21    9  20 1 #Down
            22   16  21 2
            23   16  22 2
            24   17  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   17  26 2
            29   25  27 1
            30   23  28 1
            31   12  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   12  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1
            42   36  39 1
            43   36  40 1
            44   36  41 1
///
ENTRY       D11508                      Drug
NAME        Miransertib mesylate (USAN)
FORMULA     C27H24N6. (CH4SO3)2
EXACT_MASS  624.1825
MOL_WEIGHT  624.731
REMARK      Chemical structure group: DG03026
EFFICACY    Antineoplastic, AKT serine/threonine kinase inhibitor
COMMENT     Treatment of cancer and overgrowth diseases
TARGET      AKT (PKB) [HSA:207 208 10000] [KO:K04456]
DBLINKS     CAS: 1817727-88-0
            PubChem: 384585484
ATOM        43
            1   C8y C    10.3782  -11.9121
            2   C8y C    10.3782  -13.3135
            3   N5x N     9.1871  -14.0142
            4   C8y C     7.9258  -13.3135
            5   C8x C     7.9258  -11.9121
            6   C8x C     9.1871  -11.2114
            7   N4y N    11.7095  -13.7339
            8   C8y C    12.5504  -12.6128
            9   N5x N    11.7095  -11.4917
            10  C8y C    13.9518  -12.6128
            11  C8y C    14.6524  -13.8039
            12  N5x N    16.0538  -13.8039
            13  C8x C    16.7545  -12.6128
            14  C8x C    16.0538  -11.4216
            15  C8x C    14.6524  -11.4216
            16  C8y C    12.1300  -15.0652
            17  C8x C    11.1490  -16.0462
            18  C8x C    11.4293  -17.3775
            19  C8y C    12.7606  -17.7979
            20  C8x C    13.8116  -16.8169
            21  C8x C    13.5313  -15.4856
            22  C1z C    13.1810  -19.1292
            23  C8y C     6.7346  -14.0142
            24  C8x C     5.4734  -13.3135
            25  C8x C     4.2822  -14.0142
            26  C8x C     4.2822  -15.4155
            27  C8x C     5.5435  -16.1162
            28  C8x C     6.7346  -15.4155
            29  N1a N    13.9518  -14.9951
            30  C1x C    13.1810  -20.5306
            31  C1x C    14.5824  -20.5306
            32  C1x C    14.5824  -19.1292
            33  N1a N    11.7796  -19.1292
            34  S4a S    20.9300  -17.3600
            35  O1d O    20.9300  -15.9600
            36  O1d O    20.9300  -18.7600
            37  C1a C    19.5300  -17.3600
            38  O1d O    22.3300  -17.3600
            39  S4a S    20.9300  -17.3600
            40  O1d O    20.9300  -15.9600
            41  O1d O    20.9300  -18.7600
            42  C1a C    19.5300  -17.3600
            43  O1d O    22.3300  -17.3600
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    1   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    7  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26    4  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   11  29 1
            34   22  30 1
            35   30  31 1
            36   31  32 1
            37   22  32 1
            38   22  33 1
            39   34  35 2
            40   34  36 2
            41   34  37 1
            42   34  38 1
            43   39  40 2
            44   39  41 2
            45   39  42 1
            46   39  43 1
BRACKET     1    17.4300  -19.6000   17.4300  -14.9100
            1    23.8000  -14.9100   23.8000  -19.6000
            1  2
  ORIGINAL  1   34  35  36  37  38
  REPEAT    1   39  40  41  42  43
///
ENTRY       D11509                      Drug
NAME        Elenbecestat (JAN/USAN)
FORMULA     C19H18F3N5O2S
EXACT_MASS  437.1133
MOL_WEIGHT  437.4387
EFFICACY    Dementia therapeutic agent, beta-Secretase inhibitor
COMMENT     Treatment of mild cognitive impairment and mild dementia due to Alzheimer's disease
TARGET      BACE [HSA:23621 25825] [KO:K04521 K07747]
DBLINKS     CAS: 1388651-30-6
            PubChem: 384585485
ATOM        30
            1   C8y C    19.5300  -14.3500
            2   N5x N    19.5300  -15.7500
            3   C8x C    18.3400  -16.4500
            4   C8y C    17.0800  -15.7500
            5   N5x N    17.0800  -14.3500
            6   C8x C    18.3400  -13.6500
            7   C1c C    20.7200  -13.6500
            8   X   F    21.9100  -14.3500
            9   X   F    20.7200  -12.2500
            10  C5a C    15.8900  -16.4500
            11  N1b N    14.7000  -15.7500
            12  O5a O    15.8900  -17.8500
            13  C8y C    13.5100  -16.4500
            14  C8x C    13.5100  -17.8500
            15  C8y C    12.2500  -18.5500
            16  C8y C    11.0600  -17.8500
            17  C8x C    11.0600  -16.4500
            18  C8x C    12.2500  -15.7500
            19  X   F     9.8700  -18.5500
            20  C1z C    12.2500  -19.9500
            21  C2y C    14.7000  -19.9500
            22  S2x S    14.7000  -21.3500
            23  C1x C    13.5100  -22.0500
            24  C1y C    12.2500  -21.3500
            25  N2x N    13.5100  -19.2500
            26  C1y C    10.9200  -21.7700
            27  O2x O    10.1500  -20.6500
            28  C1x C    10.9200  -19.5300
            29  N1a N    15.8900  -19.2500
            30  C1a C    10.4300  -23.1000
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   20  15 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  20 1
            26   20  25 1
            27   21  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   20  28 1
            32   21  29 1
            33   26  30 1 #Up
///
ENTRY       D11510                      Drug
NAME        Mavorixafor (USAN)
FORMULA     C21H27N5
EXACT_MASS  349.2266
MOL_WEIGHT  349.4726
REMARK      Same as: C20266
EFFICACY    Antineoplastic, Chemokine receptor type 4 (CXCR4) antagonist
COMMENT     leukocyte mobilization
TARGET      CXCR4 (CD184) [HSA:7852] [KO:K04189]
DBLINKS     CAS: 558447-26-0
            PubChem: 384585486
ATOM        26
            1   C1b C    25.6200  -12.7400
            2   C1b C    26.8324  -13.4400
            3   N1a N    28.0279  -12.7496
            4   C1b C    24.4076  -13.4400
            5   C1b C    23.2121  -12.7496
            6   N1c N    22.0247  -13.4351
            7   C1b C    20.8335  -12.7471
            8   C8y C    19.6440  -13.4338
            9   C1y C    22.0245  -14.8398
            10  C1x C    20.8312  -15.5288
            11  C1x C    20.8312  -16.9288
            12  C1x C    22.0436  -17.6288
            13  C8y C    23.2370  -16.9398
            14  C8y C    23.2370  -15.5398
            15  C8x C    24.4494  -17.6398
            16  C8x C    25.6619  -16.9398
            17  C8x C    25.6618  -15.5398
            18  N5x N    24.4494  -14.8398
            19  N5x N    18.3891  -12.8749
            20  C8y C    17.4698  -13.8957
            21  C8y C    18.1565  -15.0855
            22  N4x N    19.5003  -14.8000
            23  C8x C    16.0698  -13.8956
            24  C8x C    15.3697  -15.1079
            25  C8x C    16.0564  -16.2977
            26  C8x C    17.4564  -16.2978
BOND        29
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     9   6 1 #Down
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    9  14 1
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 2
            20    8  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    8  22 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
///
ENTRY       D11511                      Drug
NAME        Duocarmazine (USAN)
FORMULA     C65H75ClN12O17
EXACT_MASS  1330.5062
MOL_WEIGHT  1331.8142
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
DBLINKS     CAS: 1345681-58-4
            PubChem: 384585487
ATOM        95
            1   C8y C    53.6200  -12.1100
            2   C8x C    53.6200  -13.5100
            3   C8x C    52.4300  -14.2100
            4   C8y C    51.1700  -13.5100
            5   C8x C    51.1700  -12.1100
            6   C8x C    52.4300  -11.4100
            7   O1a O    54.8100  -11.4100
            8   C5a C    49.9800  -14.2100
            9   N1b N    48.7900  -13.5100
            10  O5a O    49.9800  -15.6100
            11  C8y C    47.6000  -14.2100
            12  C8x C    47.6000  -15.6100
            13  C8x C    46.3400  -16.3100
            14  C8y C    45.1500  -15.6100
            15  N4y N    45.1500  -14.2100
            16  C8x C    46.3400  -13.5100
            17  N5x N    43.8200  -16.0300
            18  C8y C    42.9800  -14.9100
            19  C8x C    43.8200  -13.7900
            20  C5a C    41.5800  -14.9100
            21  N1y N    40.8800  -13.7200
            22  O5a O    40.8800  -16.1000
            23  C8y C    39.5500  -13.3000
            24  C8y C    39.5500  -11.9000
            25  C1y C    40.8800  -11.4100
            26  C1x C    41.7200  -12.5300
            27  C8x C    38.3600  -14.0000
            28  C8y C    37.1000  -13.3000
            29  C8y C    37.1000  -11.9000
            30  C8y C    38.3600  -11.2000
            31  C8x C    35.9100  -11.2000
            32  C8x C    35.9100   -9.8000
            33  C8x C    37.1000   -9.1000
            34  C8y C    38.3600   -9.8000
            35  O7a O    35.9100  -14.0000
            36  C7a C    34.7200  -13.3000
            37  N1c N    33.5300  -14.0000
            38  O6a O    34.7200  -11.9000
            39  C1b C    32.3400  -13.3000
            40  C1b C    33.5300  -15.4000
            41  C1b C    34.7200  -16.1000
            42  O2a O    35.9100  -15.4000
            43  C1b C    37.1000  -16.1000
            44  C1b C    38.2900  -15.4000
            45  O1a O    39.4800  -16.1000
            46  C1b C    31.1500  -14.0000
            47  N1c N    29.9600  -13.3000
            48  C7a C    28.7700  -14.0000
            49  C1a C    29.9600  -11.9000
            50  O7a O    27.5800  -13.3000
            51  O6a O    28.7700  -15.4000
            52  C1b C    26.3900  -14.0000
            53  C8y C    25.2000  -13.3000
            54  C8x C    24.0100  -14.0700
            55  C8x C    22.7500  -13.3700
            56  C8y C    22.7500  -11.9700
            57  C8x C    23.9400  -11.2700
            58  C8x C    25.2000  -11.9700
            59  N1b N    21.5600  -11.2700
            60  C5a C    20.3700  -11.9700
            61  C1c C    19.1800  -11.2700
            62  O5a O    20.3700  -13.3700
            63  N1b N    17.9900  -11.9700
            64  C1b C    19.1800   -9.8700
            65  C1b C    20.4400   -9.2400
            66  C1b C    20.4400   -7.8400
            67  N1b N    21.6300   -7.1400
            68  C5a C    21.6300   -5.7400
            69  O5a O    20.4400   -5.0400
            70  N1a N    22.8200   -5.0400
            71  C5a C    16.8000  -11.2700
            72  C1c C    15.6100  -11.9700
            73  O5a O    16.8000   -9.8700
            74  N1b N    14.4200  -11.2700
            75  C1c C    15.6100  -13.3700
            76  C1a C    16.8000  -14.0700
            77  C1a C    14.4200  -14.0700
            78  C7a C    13.2300  -11.9700
            79  O7a O    12.0400  -11.2700
            80  O6a O    13.2300  -13.3700
            81  C1b C    10.8500  -11.9700
            82  C1b C     9.6600  -11.2700
            83  O2a O     8.4700  -11.9700
            84  C1b C     7.2800  -11.2700
            85  C1b C     6.0900  -11.9700
            86  N1y N     4.9000  -11.2700
            87  C5x C     3.7800  -12.1100
            88  C2x C     2.6600  -11.2700
            89  C2x C     3.0800  -10.0100
            90  C5x C     4.4800  -10.0100
            91  O5x O     5.3200   -8.8900
            92  O5x O     3.7800  -13.5100
            93  C1a C    39.5500   -9.1000
            94  C1b C    41.3000  -10.0800
            95  X   Cl   42.7000   -9.8000
BOND        102
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 2
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   18  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   23  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 1
            34   24  30 1
            35   29  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   30  34 2
            40   28  35 1
            41   35  36 1
            42   36  37 1
            43   36  38 2
            44   37  39 1
            45   37  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 1
            50   44  45 1
            51   39  46 1
            52   46  47 1
            53   47  48 1
            54   47  49 1
            55   48  50 1
            56   48  51 2
            57   50  52 1
            58   52  53 1
            59   53  54 2
            60   54  55 1
            61   55  56 2
            62   56  57 1
            63   57  58 2
            64   53  58 1
            65   56  59 1
            66   59  60 1
            67   60  61 1
            68   60  62 2
            69   61  63 1
            70   61  64 1 #Up
            71   64  65 1
            72   65  66 1
            73   66  67 1
            74   67  68 1
            75   68  69 2
            76   68  70 1
            77   63  71 1
            78   71  72 1
            79   71  73 2
            80   72  74 1
            81   72  75 1 #Down
            82   75  76 1
            83   75  77 1
            84   74  78 1
            85   78  79 1
            86   78  80 2
            87   79  81 1
            88   81  82 1
            89   82  83 1
            90   83  84 1
            91   84  85 1
            92   85  86 1
            93   86  87 1
            94   87  88 1
            95   88  89 2
            96   89  90 1
            97   86  90 1
            98   90  91 2
            99   87  92 2
            100  34  93 1
            101  25  94 1 #Down
            102  94  95 1
///
ENTRY       D11512                      Drug
NAME        Pegbelfermin (USAN)
FORMULA     C874H1352N242O264S3. (C2H4O)n
SEQUENCE    MHPIPDSSPL LQFGGQVRQR YLYTDDAQQT EAHLEIREDG TVGGAADQSP ESLLQLKALK
            PGVIQILGVK TSRFLCQRPD GALYGSLHFD PEACSFRELL LEDGYNVYFS EAHGLPLHLP
            GNKSPHRDPA PRGPARFLPL PGLPPAPPEP PGILAPQPPD VGSSDPLSMV GPSQGRSPSY
            AS
            (Disulfide bridge: 76-94)
  TYPE      Peptide
EFFICACY    Antifibrotic, Fibroblast growth factor replacement
COMMENT     Treatment of liver fibrosis; NASH (non-alcoholic steatohepatitis)
TARGET      FGF21 [HSA:26291] [KO:K22429]
DBLINKS     CAS: 2089039-22-3
            PubChem: 384585488
///
ENTRY       D11513                      Drug
NAME        Estetrol (USAN);
            Estetrol anhydrous
FORMULA     C18H24O4
EXACT_MASS  304.1675
MOL_WEIGHT  304.3808
REMARK      Same as: C22548
            Chemical structure group: DG03027
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     Prevention of pregnancy and treatment of menopause VMS (vasomotor symptoms) and VVA (vulvar-vaginal atrophy)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 15183-37-6
            PubChem: 384585489
            PDB-CCD: 4OH
ATOM        22
            1   C8x C     8.8900  -16.8000
            2   C8y C     8.8900  -18.2000
            3   C8x C    10.1024  -18.9000
            4   C8y C    11.3149  -18.2000
            5   C8y C    11.3149  -16.8000
            6   C8x C    10.1024  -16.1000
            7   C1x C    12.5273  -18.9000
            8   C1x C    13.7397  -18.2000
            9   C1y C    13.7397  -16.8000
            10  C1y C    12.5273  -16.1000
            11  C1y C    14.9522  -16.1000
            12  C1z C    14.9522  -14.7000
            13  C1x C    13.7397  -14.0000
            14  C1x C    12.5273  -14.7000
            15  C1y C    17.3770  -16.1000
            16  C1y C    17.3770  -14.7000
            17  C1y C    16.1646  -14.0000
            18  O1a O     7.6776  -18.9000
            19  C1a C    14.9522  -13.3000
            20  O1a O    16.1646  -12.6000
            21  O1a O    18.3584  -17.0815
            22  O1a O    18.5766  -14.0073
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   15  21 1 #Down
            25   16  22 1 #Down
///
ENTRY       D11514                      Drug
NAME        Estetrol (JAN/USAN);
            Estetrol hydrous
FORMULA     C18H24O4. H2O
EXACT_MASS  322.178
MOL_WEIGHT  322.396
REMARK      Chemical structure group: DG03027
            Product (mixture): D12047<US>
EFFICACY    Replenisher (estrogen), Estrogen receptor agonist
COMMENT     Prevention of pregnancy and treatment of menopause VMS (vasomotor symptoms) and VVA (vulvar-vaginal atrophy)
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 2055649-81-3
            PubChem: 384585490
ATOM        23
            1   C8x C    14.4999  -17.2317
            2   C8y C    14.4999  -18.6327
            3   C8x C    15.6907  -19.2631
            4   C8y C    16.8815  -18.6327
            5   C8y C    16.8815  -17.2317
            6   C8x C    15.6907  -16.5313
            7   C1x C    18.0723  -19.2631
            8   C1x C    19.1931  -18.6327
            9   C1y C    19.1931  -17.2317
            10  C1y C    18.0723  -16.5313
            11  C1y C    20.3839  -16.5313
            12  C1z C    20.3839  -15.2004
            13  C1x C    19.1931  -14.4999
            14  C1x C    18.0723  -15.2004
            15  C1y C    22.7655  -16.5313
            16  C1y C    22.7655  -15.2004
            17  C1y C    21.5747  -14.4999
            18  O1a O    13.3091  -19.2631
            19  C1a C    20.3839  -13.7994
            20  O1a O    21.5747  -13.1690
            21  O1a O    23.7462  -17.5119
            22  O1a O    23.9563  -14.4999
            23  O0  O    24.7800  -19.6700
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   15  21 1 #Down
            25   16  22 1 #Down
///
ENTRY       D11515                      Drug
NAME        Omburtamab (USAN/INN)
FORMULA     C6418H9840N1698O2016S50
EXACT_MASS  144554.5694
MOL_WEIGHT  144644.2192
SEQUENCE    (Heavy chain)
            QVQLQQSGAE LVKPGASVKL SCKASGYTFT NYDINWVRQR PEQGLEWIGW IFPGDGSTQY
            NEKFKGKATL TTDTSSSTAY MQLSRLTSED SAVYFCARQT TATWFAYWGQ GTLVTVSAAK
            TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY
            TLSSSVTVPS STWPSETVTC NVAHPASSTK VDKKIVPRDC GCKPCICTVP EVSSVFIFPP
            KPKDVLTITL TPKVTCVVVD ISKDDPEVQF SWFVDDVEVH TAQTQPREEQ FNSTFRSVSE
            LPIMHQDWLN GKEFKCRVNS AAFPAPIEKT ISKTKGRPKA PQVYTIPPPK EQMAKDKVSL
            TCMITDFFPE DITVEWQWNG QPAENYKNTQ PIMDTDGSYF VYSKLNVQKS NWEAGNTFTC
            SVLHEGLHNH HTEKSLSHSP GK
            (Light chain)
            DIVMTQSPAT LSVTPGDRVS LSCRASQSIS DYLHWYQQKS HESPRLLIKY ASQSISGIPS
            RFSGSGSGSD FTLSINSVEP EDVGVYYCQN GHSFPLTFGA GTKLELKRAD AAPTVSIFPP
            SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DGSERQNGVL NSWTDQDSKD STYSMSSTLT
            LTKDEYERHN SYTCEATHKT STSPIVKSFN RNEC
            (Disulfide bridge: H22-H96, H145-H200, H220-L214, H222-H'222, H225-H'225, H227-H'227, H256-H316, H362-H420, H'22-H'96, H'145-H'200, H'220-L'214, H'256-H'316, H'362-H'420, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD276 antibody
COMMENT     Monoclonal antibody
TARGET      CD276 [HSA:80381] [KO:K06746]
DBLINKS     CAS: 1895083-75-6
            PubChem: 384585491
///
ENTRY       D11516                      Drug
NAME        Faricimab (USAN/INN);
            Faricimab (genetical recombination) (JAN);
            Faricimab-svoa;
            Vabysmo (TN)
FORMULA     C6506H9968N1724O1026S45
EXACT_MASS  130108.8251
MOL_WEIGHT  130194.6203
SEQUENCE    (A chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT GYYMHWVRQA PGQGLEWMGW INPNSGGTNY
            AQKFQGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARSP NPYYYDSSGY YYPGAFDIWG
            QGTMVTVSSA SVAAPSVFIF PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN
            SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGECDKTH
            TCPPCPAPEA AGGPSVFLFP PKPKDTLMAS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV
            HNAKTKPREE QYNSTYRVVS VLTVLAQDWL NGKEYKCKVS NKALGAPIEK TISKAKGQPR
            EPQVCTLPPS RDELTKNQVS LSCAVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF
            FLVSKLTVDK SRWQQGNVFS CSVMHEALHN AYTQKSLSLS PGK
            (B chain)
            EVQLVESGGG LVQPGGSLRL SCAASGYDFT HYGMNWVRQA PGKGLEWVGW INTYTGEPTY
            AADFKRRFTF SLDTSKSTAY LQMNSLRAED TAVYYCAKYP YYYGTSHWYF DVWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEA
            AGGPSVFLFP PKPKDTLMAS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLAQDWL NGKEYKCKVS NKALGAPIEK TISKAKGQPR EPQVYTLPPC
            RDELTKNQVS LWCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN AYTQKSLSLS PGK
            (C chain)
            DIQLTQSPSS LSASVGDRVT ITCSASQDIS NYLNWYQQKP GKAPKVLIYF TSSLHSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YSTVPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (D chain)
            SYVLTQPPSV SVAPGQTARI TCGGNNIGSK SVHWYQQKPG QAPVLVVYDD SDRPSGIPER
            FSGSNSGNTA TLTISRVEAG DEADYYCQVW DSSSDHWVFG GGTKLTVLSS ASTKGPSVFP
            LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT
            VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSC
            (Disulfide bridge: A22-A96, A156-A216, A236-D213, A242-B232, A245-B235, A277-A337, A365-A441, B22-B96, B150-B206, B226-C214, B267-B327, B360-B431, B23-B88, B134-B194, D22-D87, D137-D193)
  TYPE      Peptide
REMARK      Therapeutic category: 1319
            Product: D11516<JP/US>
EFFICACY    Angiogenesis inhibitor, Anti-angiopoietin 2 antibody, Anti-VEGF antibody
  DISEASE   Neovascular (wet) age-related macular degeneration [DS:H00821]
            Diabetic macular edema [DS:H01651]
COMMENT     Antibody
            Opthamology indications in patients susceptible to blocking of vascular endothelial growth factor A (VEGF-A) and angiopoietin-2 (Ang-2)
TARGET      ANGPT2 [HSA:285] [KO:K05466]
            VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 1607793-29-2
            PubChem: 384585492
///
ENTRY       D11517                      Drug
NAME        Abicipar pegol (USAN/INN);
            Abicipar pegol (genetical recombination) (JAN)
FORMULA     C628H985N175O203S2 (C2H4O)n
SEQUENCE    GSDLDKKLLE AARAGQDDEV RILMANGADV NARDSTGWTP LHLAAPWGHP EIVEVLLKNG
            ADVNAADFQG WTPLHLAAAV GHLEIVEVLL KYGADVNAQD KFGKTAFDIS IDNGNEDLAE
            ILQKAAGGGS GGGSC
  TYPE      Peptide
REMARK      ATC code: S01LA07
EFFICACY    Macular degeneration therapeutic agent
COMMENT     Treatment of neovascular wet age-related macular degeneration and diabetic macular edema
TARGET      VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 1327278-94-3
            PubChem: 384585493
///
ENTRY       D11518                      Drug
NAME        Potassium copper chlorophyllin
FORMULA     C34H29N4O7. Cu. 3K
EXACT_MASS  785.0243
MOL_WEIGHT  786.4576
EFFICACY    Mucosal protectant
DBLINKS     CAS: 72984-31-7
            PubChem: 384585494
ATOM        49
            1   C8y C    14.6828  -13.2849
            2   N4x N    14.6828  -14.6833 #-
            3   N5x N    17.1300  -14.6833
            4   C8y C    17.1300  -13.2849
            5   C8x C    15.9414  -12.5857
            6   N4x N    17.1300  -17.1306 #-
            7   C8y C    18.5284  -17.1306
            8   C8y C    19.2976  -15.9419
            9   C8y C    18.5284  -14.6833
            10  C8y C    13.2844  -14.6833
            11  C8x C    12.5852  -15.9419
            12  C8y C    13.2844  -17.1306
            13  N5x N    14.6828  -17.1306
            14  C8y C    14.6828  -18.5290
            15  C8x C    15.9414  -19.2981
            16  C8y C    17.1300  -18.5290
            17  C8y C    12.5852  -13.4947
            18  C8y C    13.4941  -12.5857
            19  C1y C    18.3886  -12.5857
            20  C1y C    19.2976  -13.4947
            21  C8y C    12.5852  -18.3891
            22  C8y C    13.4941  -19.2981
            23  C8y C    18.3886  -19.2981
            24  C8y C    19.2976  -18.3891
            25  C4a C    11.1868  -18.5290
            26  C1b C    13.2844  -20.6965
            27  C1a C    12.0258  -21.1860
            28  C1a C    18.5984  -20.6965
            29  C1b C    20.4862  -12.7955
            30  C1b C    21.7448  -13.4947
            31  C6a C    22.9334  -12.7955
            32  O6a O    24.1920  -13.5646
            33  O6a O    23.0034  -11.4670 #-
            34  C1a C    18.5284  -11.1873
            35  C1b C    20.4862  -15.2427
            36  C6a C    21.7448  -15.9419
            37  O6a O    22.9334  -15.2427 #-
            38  O6a O    21.7448  -17.3403
            39  C6a C    20.4862  -19.0884
            40  O6a O    21.7448  -18.3891 #-
            41  O6a O    20.4862  -20.4868
            42  C2b C    11.1868  -13.2849
            43  C2a C    10.3477  -14.4037
            44  C1a C    13.2844  -11.1873
            45  O4a O    10.3840  -17.4124
            46  Z   K    26.8800  -15.8200 #+
            47  Z   K    26.8800  -17.3600 #+
            48  Z   K    26.8800  -18.8300 #+
            49  Z   Cu   15.4700  -16.1000 #2+
BOND        49
            1     1   2 1
            2     3   4 1
            3     4   5 2
            4     1   5 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     3   9 2
            9     2  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16   6 1
            17   10  17 2
            18    1  18 2
            19   18  17 1
            20    4  19 1
            21    9  20 1
            22   19  20 1
            23   12  21 1
            24   14  22 1
            25   21  22 2
            26   16  23 1
            27    7  24 1
            28   24  23 2
            29   21  25 1
            30   22  26 1
            31   26  27 1
            32   23  28 1
            33   20  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 2
            37   31  33 1
            38   19  34 1
            39    8  35 1
            40   35  36 1
            41   36  37 1
            42   36  38 2
            43   24  39 1
            44   39  40 1
            45   39  41 2
            46   17  42 1
            47   42  43 2
            48   18  44 1
            49   25  45 2
///
ENTRY       D11519                      Drug
NAME        Sodium pantothenate
FORMULA     C9H16NO5. Na
EXACT_MASS  241.0926
MOL_WEIGHT  241.2168
EFFICACY    Supplement (pantothenic acid)
DBLINKS     CAS: 867-81-2
            PubChem: 384585495
ATOM        16
            1   C1c C    16.8259  -15.8442
            2   C1d C    15.6340  -16.5453
            3   C5a C    17.9476  -16.5453
            4   O1a O    16.8259  -14.4421
            5   C1b C    14.3721  -15.8442
            6   C1a C    14.4421  -17.3164
            7   C1a C    16.7559  -17.3164
            8   N1b N    19.2095  -15.8442
            9   O5a O    17.9476  -17.9475
            10  O1a O    13.1803  -16.5453
            11  C1b C    20.4013  -16.5453
            12  C1b C    21.5932  -15.8442
            13  C6a C    22.8551  -16.5453
            14  O6a O    24.0469  -15.8442 #-
            15  O6a O    22.8551  -17.9475
            16  Z   Na   24.9900  -17.7135 #+
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       D11520            Mixture   Drug
NAME        Ezetimibe and rosuvastatin;
            Roszet (TN);
            Rosuzet (TN)
COMPONENT   Ezetimibe [DR:D01966], (Rosuvastatin calcium [DR:D01915] | Rosuvastatin [DR:D08492])
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
            Metabolizing enzyme substrate
             DG02924  UGT substrate
            Transporter substrate
             DG01913  ABCG2 substrate
             DG02856  SLCO1B1 substrate
REMARK      Therapeutic category: 2189
            Product: D11520<JP/US>
EFFICACY    Antihyperlipidemic
  DISEASE   Hyperlipidemia [DS:H01635]
            Homozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Ezetimibe is metabolized by UDP-glucuronosyltransferase (UGT).
            Rosuvastatin is a substrate for OATP1B1 and BCRP.
METABOLISM  Enzyme: UGT [KO:K00699]
            Transporter: SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
INTERACTION  
DBLINKS     PubChem: 384585496
///
ENTRY       D11521            Mixture   Drug
NAME        Lamivudine, nevirapine and zidovudine
COMPONENT   Lamivudine [DR:D00353], Nevirapine [DR:D00435], Zidovudine [DR:D00413]
CLASS       Antiviral
             DG03107  Anti-HIV agent
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01633  CYP3A/CYP3A4 substrate
             DG02924  UGT substrate
            Metabolizing enzyme inducer
             DG02891  CYP2B6 inducer
             DG02853  CYP3A/CYP3A4 inducer
            Transporter substrate
             DG02854  SLC22A2 substrate
             DG02964  SLC47A1 substrate
             DG03002  SLC47A2 substrate
REMARK      ATC code: J05AR05
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Lamivudine is a substrate of OCT2, MATE1 and MATE2-K.
            Nevirapine is a substrate and an inducer of CYP3A and CYP2B6.
            Zidovudine is metabolized by UDP-glucuronosyltransferase (UGT).
TARGET      HIV-1 reverse transcriptase [KO:K24802]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555], UGT [KO:K00699]
            Transporter: SLC22A2 [HSA:6582], SLC47A1 [HSA:55244], SLC47A2 [HSA:146802]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551], CYP2B6 [HSA:1555]
DBLINKS     PubChem: 384585497
///
ENTRY       D11522            Mixture   Drug
NAME        Dolutegravir and lamivudine;
            Dovato (TN)
COMPONENT   (Dolutegravir sodium [DR:D10113] | Dolutegravir [DR:D10066]), Lamivudine [DR:D00353]
CLASS       Antiviral
             DG03107  Anti-HIV agent
REMARK      Therapeutic category: 6250
            ATC code: J05AR25
            Product: D11522<JP/US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
INTERACTION  
DBLINKS     PubChem: 384585498
///
ENTRY       D11523                      Drug
NAME        Enarodustat (JAN);
            Enaroy (TN)
FORMULA     C17H16N4O4
EXACT_MASS  340.1172
MOL_WEIGHT  340.3333
REMARK      Therapeutic category: 3999
            Product: D11523<JP>
EFFICACY    Anti-anemic, Hypoxia inducible factor-prolyl hydroxylase (HIF-PH) inhibitor
TARGET      EGLN (HPH) [HSA:54583 112398 112399] [KO:K09592]
INTERACTION  
DBLINKS     CAS: 1262132-81-9
            PubChem: 384585499
ATOM        25
            1   C6a C    31.0800  -15.8900
            2   O6a O    32.2924  -16.5900
            3   C1b C    29.8676  -16.5900
            4   O6a O    31.0800  -14.4900
            5   N1b N    28.6721  -15.8996
            6   C5a C    27.4847  -16.5851
            7   C8y C    26.2935  -15.8971
            8   O5a O    27.4845  -17.9898
            9   C8y C    26.2935  -14.4902
            10  N4y N    25.0811  -13.7902
            11  C8y C    23.8687  -14.4902
            12  C8x C    23.8686  -15.8970
            13  C8y C    25.0810  -16.5971
            14  O1a O    25.0809  -17.9898
            15  N5x N    27.3340  -13.5535
            16  C8x C    26.7646  -12.2745
            17  N5x N    25.3723  -12.4208
            18  C1b C    22.6572  -13.7906
            19  C1b C    21.4622  -14.4807
            20  C8y C    20.2747  -13.7950
            21  C8x C    20.2746  -12.3902
            22  C8x C    19.0621  -11.6903
            23  C8x C    17.8497  -12.3903
            24  C8x C    17.8498  -13.7951
            25  C8x C    19.0623  -14.4951
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    7  13 2
            14   13  14 1
            15    9  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   11  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
///
ENTRY       D11524                      Drug
NAME        Enfortumab (USAN)
FORMULA     C6370H9860N1698O2003S46
EXACT_MASS  143662.9037
MOL_WEIGHT  143751.6122
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYNMNWVRQA PGKGLEWVSY ISSSSSTIYY
            ADSVKGRFTI SRDNAKNSLS LQMNSLRDED TAVYYCARAY YYGMDVWGQG TTVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS GWLAWYQQKP GKAPKFLIYA ASTLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANSFPPTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H144-H200, H220-L214, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'144-H'200, H'220-L'214, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of cancers expressing Nectin-4
TARGET      PVRL4 (NECTIN4) [HSA:81607] [KO:K06593]
DBLINKS     CAS: 1448664-46-7
            PubChem: 384585500
///
ENTRY       D11525                      Drug
NAME        Enfortumab vedotin (USAN);
            Enfortumab vedotin (genetical recombination) (JAN);
            Enfortumab vedotin-ejfv;
            Padcev (TN)
FORMULA     C6642H10284N1742O2063S46
EXACT_MASS  148930.0517
MOL_WEIGHT  149022.148
REMARK      Therapeutic category: 4291
            ATC code: L01FX13
            Product: D11525<JP/US>
EFFICACY    Antineoplastic, Nectin-4 antibody, Tubulin polymerization inhibitor
  DISEASE   Urothelial cancer [DS:H00022]
COMMENT     Antibody-drug conjugate
            Treatment of cancers expressing Nectin-4
TARGET      PVRL4 (NECTIN4) [HSA:81607] [KO:K06593]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     CAS: 1346452-25-2
            PubChem: 384585501
///
ENTRY       D11526                      Drug
NAME        Broflanilide (JAN)
FORMULA     C25H14BrF11N2O2
EXACT_MASS  662.0063
MOL_WEIGHT  663.2773
EFFICACY    Insecticide
DBLINKS     PubChem: 384585502
ATOM        41
            1   C8x C     5.1100  -15.5400
            2   C8x C     5.1100  -16.9400
            3   C8x C     6.3224  -17.6400
            4   C8y C     7.5349  -16.9400
            5   C8x C     7.5349  -15.5400
            6   C8x C     6.3224  -14.8400
            7   C5a C     8.7660  -17.6510
            8   N1c N     9.9712  -16.9553
            9   O5a O     8.7657  -19.0399
            10  C8y C    11.1535  -17.6381
            11  C1a C     9.9716  -15.5404
            12  C8x C    11.1534  -19.0398
            13  C8x C    12.3658  -19.7399
            14  C8x C    13.5783  -19.0400
            15  C8y C    13.5784  -17.6383
            16  C8y C    12.3660  -16.9382
            17  X   F    12.3662  -15.5402
            18  C5a C    14.7914  -16.9382
            19  O5a O    15.9884  -17.6296
            20  N1b N    14.7915  -15.5402
            21  C8y C    15.9879  -14.8495
            22  C8y C    17.1752  -15.5352
            23  C8x C    18.3877  -14.8353
            24  C8y C    18.3879  -13.4353
            25  C8x C    17.2005  -12.7496
            26  C8y C    15.9880  -13.4495
            27  X   Br   17.1752  -16.9398
            28  C1d C    14.7506  -12.7348
            29  X   F    13.5382  -12.0348
            30  X   F    15.4506  -11.5223
            31  X   F    14.0506  -13.9472
            32  C1d C    19.6148  -12.7269
            33  X   F    20.8272  -12.0269
            34  C1d C    20.3148  -13.9393
            35  C1d C    18.9148  -11.5144
            36  X   F    21.7000  -13.9392
            37  X   F    19.6152  -15.1511
            38  X   F    21.0070  -15.1384
            39  X   F    17.5004  -11.5148
            40  X   F    19.6261  -10.2830
            41  X   F    18.1960  -10.2699
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   16  17 1
            19   15  18 1
            20   18  19 2
            21   18  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   22  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 1
            34   24  32 1
            35   32  33 1
            36   32  34 1
            37   32  35 1
            38   34  36 1
            39   34  37 1
            40   34  38 1
            41   35  39 1
            42   35  40 1
            43   35  41 1
///
ENTRY       D11527                      Drug
NAME        Zolbetuximab (USAN/INN);
            Zolbetuximab (genetical recombination) (JAN)
FORMULA     C6534H10066N1726O2056S44
EXACT_MASS  147014.3881
MOL_WEIGHT  147105.0284
SEQUENCE    (Heavy chain)
            QVQLQQPGAE LVRPGASVKL SCKASGYTFT SYWINWVKQR PGQGLEWIGN IYPSDSYTNY
            NQKFKDKATL TVDKSSSTAY MQLSSPTSED SAVYYCTRSW RGNSFDYWGQ GTTLTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIVMTQSPSS LTVTAGEKVT MSCKSSQSLL NSGNQKNYLT WYQQKPGQPP KLLIYWASTR
            ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYCQNDYSY PFTFGSGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L220, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'220, H'262-H'322, H'368-H'426, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-claudin 18.2 antibody
COMMENT     Monoclonal antibody
TARGET      CLDN18 [HSA:51208] [KO:K06087]
DBLINKS     CAS: 1496553-00-4
            PubChem: 384585503
///
ENTRY       D11528                      Drug
NAME        Viltolarsen (JAN/USAN);
            Viltepso (TN)
FORMULA     C244H381N113O88P20
EXACT_MASS  6921.3564
MOL_WEIGHT  6924.8155
REMARK      Therapeutic category: 1900
            ATC code: M09AX12
            Product: D11528<JP/US>
EFFICACY    Translation inhibitor
  DISEASE   Duchenne muscular dystrophy (amenable to exon 53 skipping mutated) [DS:H01963]
COMMENT     Antisense oligonucleotide
            Treatment of Duchenne muscular dystrophy
TARGET      DMD* [HSA_VAR:1756v1] [HSA:1756] [KO:K10366] (pre-mRNA exon53)
DBLINKS     CAS: 2055732-84-6
            PubChem: 384585504
///
ENTRY       D11529                      Drug
NAME        Trastuzumab deruxtecan (USAN/INN);
            Trastuzumab deruxtecan (genetical recombination) (JAN);
            Fam-trastuzumab deruxtecan-nxki;
            Enhertu (TN)
FORMULA     C6460H9972N1724O2014S44. (C52H57FN9O13)8
EXACT_MASS  153607.1079
MOL_WEIGHT  153701.9811
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01FD04
            Product: D11529<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Breast cancer (HER2 positive) [DS:H00031]
COMMENT     Antibody-drug conjugate
TARGET      ERBB2* (HER2, CD340) [HSA_VAR:2064v1] [HSA:2064] [KO:K05083]
            TOP1 [HSA:7150] [KO:K03163]
INTERACTION  
DBLINKS     CAS: 1826843-81-5
            PubChem: 384585505
///
ENTRY       D11530                      Drug
NAME        Sutimlimab (USAN/INN);
            Sutimlimab (genetical recombination) (JAN);
            Sutimlimab-jome;
            Enjaymo (TN)
FORMULA     C6436H9912N1700O2016S46
EXACT_MASS  144743.2507
MOL_WEIGHT  144832.7369
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS NYAMSWVRQA PGKGLEWVAT ISSGGSHTYY
            LDSVKGRFTI SRDNSKNTLY LQMNSLRAED TALYYCARLF TGYAMDYWGQ GTLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFEGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            QIVLTQSPAT LSLSPGERAT MSCTASSSVS SSYLHWYQQK PGKAPKLWIY STSNLASGVP
            SRFSGSGSGT DYTLTISSLQ PEDFATYYCH QYYRLPPITF GQGTKLEIKR TVAAPSVFIF
            PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN SQESVTEQDS KDSTYSLSST
            LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGEC
            (Disulfide bridge: H22-H96, H132-L216, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-L'216, H'145-H'201, H'259-H'319, H'365-H'423, L23-L89, L136-L196, L'23-L'89, L'136-L'196)
  TYPE      Peptide
REMARK      Therapeutic category: 6399
            ATC code: L04AA55
            Product: D11530<JP/US>
EFFICACY    Anti-anemic, Anti-complement C1s antibody
  DISEASE   Cold agglutinin disease [DS:H01585]
COMMENT     Monoclonal antibody
TARGET      C1S [HSA:716] [KO:K01331]
INTERACTION  
DBLINKS     CAS: 2049079-64-1
            PubChem: 384585506
///
ENTRY       D11531                      Drug
NAME        Narsoplimab (USAN)
FORMULA     C6340H9876N1680O1996S48
EXACT_MASS  143018.9533
MOL_WEIGHT  143107.4318
SEQUENCE    (Heavy chain)
            QVTLKESGPV LVKPTETLTL TCTVSGFSLS RGKMGVSWIR QPPGKALEWL AHIFSSDEKS
            YRTSLKSRLT ISKDTSKNQV VLTMTNMDPV DTATYYCARI RRGGIDYWGQ GTLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            QPVLTQPPSL SVSPGQTASI TCSGEKLGDK YAYWYQQKPG QSPVLVMYQD KQRPSGIPER
            FSGSNSGNTA TLTISGTQAM DEADYYCQAW DSSTAVFGGG TKLTVLGQPK AAPSVTLFPP
            SSEELQANKA TLVCLISDFY PGAVTVAWKA DSSPVKAGVE TTTPSKQSNN KYAASSYLSL
            TPEQWKSHRS YSCQVTHEGS TVEKTVAPTE CS
            (Disulfide bridge: H22-H97, H132-L211, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'97, H'132-L'211, H'145-H'201, H'259-H'319, H'365-H'423, L22-L87, L134-L193, L'22-L'87, L'134-L'193)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Immunomodulator, Anti-mannan-binding lectin serine protease antibody
COMMENT     Monoclonal antibody
            Treatment of immunoglobulin A nephropathy
TARGET      MASP2 [HSA:10747] [KO:K03993]
DBLINKS     CAS: 2108782-45-0
            PubChem: 384585507
///
ENTRY       D11532                      Drug
NAME        Lodapolimab (USAN)
FORMULA     C6360H9848N1692O2030S44
EXACT_MASS  143814.7099
MOL_WEIGHT  143903.2235
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS SYAISWVRQA PGQGLEWMGG IIPIFGTANY
            AQKFQGRVTI TADKSTSTAY MELSSLRSED TAVYYCARSP DYSPYYYYGM DVWGQGTTVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEA
            EGAPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPSSIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            QSVLTQPPSA SGTPGQRVTI SCSGSSSNIG SNTVNWYQQL PGTAPKLLIY GNSNRPSGVP
            DRFSGSKSGT SASLAISGLQ SEDEADYYCQ SYDSSLSGSV FGGGIKLTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APAECS
            (Disulfide bridge: H22-H96, H150-H206, H226-L215, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'215, H'267-H'327, H'373-H'431, L22-L89, L138-L197, L'22-L'89, L'138-L'197)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-L1 antibody
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
DBLINKS     CAS: 2118349-31-6
            PubChem: 384585508
///
ENTRY       D11533                      Drug
NAME        Zagotenemab (USAN)
FORMULA     C6448H9976N1712O2026S44
EXACT_MASS  145215.7934
MOL_WEIGHT  145305.3178
SEQUENCE    (Heqvy chain)
            EVQLVQSGAE VKKPGESLKI SCKGSGYTFS NYWIEWVRQM PGKGLEWMGE ILPGSDSIKY
            EKNFKGQVTI SADKSISTAY LQWSSLKASD TAMYYCARRG NYVDDWGQGT LVTVSSASTK
            GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEA AGGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE QFNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS QEEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK SRWQEGNVFS
            CSVMHEALHN HYTQKSLSLS LG
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRSSQSLV HSNQNTYLHW YQQKPGQAPR LLIYKVDNRF
            SGIPDRFSGS GSGTDFTLTI SRLEPEDFAV YYCSQSTLVP LTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H130-L219, H143-H199, H222-H'222, H225-H'225, H257-H317, H363-H421, H'22-H'96, H'130-L'219, H'143-H'199, H'257-H'317, H'363-H'421, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Anti-tau protein antibody
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease and other tauopathies
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 2019133-28-7
            PubChem: 384585509
///
ENTRY       D11534                      Drug
NAME        Odronextamab (USAN)
FORMULA     C6458H9950N1728O2020S46
EXACT_MASS  145501.6137
MOL_WEIGHT  145591.4592
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGRSLRL SCVASGFTFN DYAMHWVRQA PGKGLEWVSV ISWNSDSIGY
            ADSVKGRFTI SRDNAKNSLY LQMHSLRAED TALYYCAKDN HYGSGSYYYY QYGMDVWGQG
            TTVTVSSAST KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPP
            VAGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE
            QFNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            QEEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK
            SRWQEGNVFS CSVMHEALHN HYTQKSLSLS LG
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASQSVS SNLAWYQQKP GQAPRLLIYG ASTRATGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQH YINWPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (heavy chain)
            EVQLVESGGG LVQPGRSLRL SCAASGFTFD DYTMHWVRQA PGKGLEWVSG ISWNSGSIGY
            ADSVKGRFTI SRDNAKKSLY LQMNSLRAED TALYYCAKDN SGYGHYYYGM DVWGQGTTVT
            VASASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPPVAGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK AKGQPREPQV YTLPPSQEEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ
            EGNVFSCSVM HEALHNRFTQ KSLSLSLG
            (Disulfide bridge: H22-H96, H141-L214, H154-H210, H233-h229, H236-h232, H267-H327, H373-H431, h22-h96, h137-L'214, h150-h206, h263-h323, h369-h427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD20 antibody, Anti-CD3 antibody
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of B-cell malignancies
TARGET      CD20 [HSA:931] [KO:K06466]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 1801338-64-6
            PubChem: 384585510
///
ENTRY       D11535                      Drug
NAME        Bamocaftor (USAN)
FORMULA     C28H32F3N5O4S
EXACT_MASS  591.2127
MOL_WEIGHT  591.645
REMARK      Chemical structure group: DG03043
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 2204245-48-5
            PubChem: 384585511
ATOM        41
            1   N5x N    17.0384  -14.9435
            2   C8y C    17.0384  -16.3401
            3   C8x C    18.2255  -17.0384
            4   C8x C    19.4824  -16.3401
            5   C8y C    19.4824  -14.9435
            6   C8y C    18.2255  -14.2452
            7   N1y N    18.2255  -12.8486
            8   C1x C    19.3428  -12.0107
            9   C1y C    18.9238  -10.6839
            10  C1x C    17.5272  -10.6839
            11  C1z C    17.1082  -12.0107
            12  N4y N    15.8513  -17.0384
            13  C5a C    20.6695  -14.2452
            14  N1b N    21.9265  -14.9435
            15  O5a O    20.6695  -12.8486
            16  S4a S    23.1136  -14.2452
            17  C1a C    16.4099  -13.2676
            18  C1a C    15.9211  -11.3124
            19  C1a C    19.7618   -9.6365
            20  O3c O    24.0912  -13.2676
            21  O3c O    21.8566  -13.5469
            22  C8x C    14.5245  -16.6893
            23  C8x C    13.7564  -17.8065
            24  C8y C    14.6642  -18.9238
            25  N5x N    15.9211  -18.4350
            26  O2a O    14.2452  -20.2506
            27  C1b C    12.8486  -20.2506
            28  C1b C    12.1503  -21.4377
            29  C1z C    10.7537  -21.4377
            30  C8y C    24.3260  -14.9452
            31  C8x C    24.3252  -16.3796
            32  C8x C    25.5372  -17.0803
            33  C8x C    26.7500  -16.3810
            34  C8x C    26.7509  -14.9467
            35  C8x C    25.5389  -14.2459
            36  C1d C    10.0528  -20.2237
            37  C1x C    10.0683  -22.6256
            38  C1x C     9.3537  -21.4377
            39  X   F     8.6800  -20.2238
            40  X   F    10.7565  -19.0043
            41  X   F     9.0629  -19.2337
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   11  17 1
            19   11  18 1
            20    9  19 1 #Down
            21   16  20 2
            22   16  21 2
            23   12  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   12  25 1
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   16  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   29  36 1
            40   29  37 1
            41   29  38 1
            42   37  38 1
            43   36  39 1
            44   36  40 1
            45   36  41 1
///
ENTRY       D11536                      Drug
NAME        Bamocaftor potassium (USAN)
FORMULA     C28H31F3N5O4S. K
EXACT_MASS  629.1686
MOL_WEIGHT  629.7354
REMARK      Chemical structure group: DG03043
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 2204245-47-4
            PubChem: 384585512
ATOM        42
            1   N5x N    17.9750  -14.9675
            2   C8y C    17.9750  -16.3663
            3   C8x C    19.1640  -17.0657
            4   C8x C    20.4229  -16.3663
            5   C8y C    20.4229  -14.9675
            6   C8y C    19.1640  -14.2681
            7   N1y N    19.1640  -12.8692
            8   C1x C    20.2830  -12.0299
            9   C1y C    19.8634  -10.7010
            10  C1x C    18.4646  -10.7010
            11  C1z C    18.0449  -12.0299
            12  N4y N    16.7860  -17.0657
            13  C5a C    21.6119  -14.2681
            14  N1b N    22.8709  -14.9675 #-
            15  O5a O    21.6119  -12.8692
            16  S4a S    24.4099  -14.2681
            17  C1a C    17.3455  -13.2889
            18  C1a C    16.8559  -11.3305
            19  C1a C    20.7027   -9.6519
            20  O3c O    25.3891  -13.2889
            21  O3c O    23.1509  -13.5686
            22  C8x C    15.4571  -16.7160
            23  C8x C    14.6877  -17.8351
            24  C8y C    15.5970  -18.9541
            25  N5x N    16.8559  -18.4646
            26  O2a O    15.1773  -20.2830
            27  C1b C    13.7785  -20.2830
            28  C1b C    13.0791  -21.4720
            29  C1z C    11.6802  -21.4720
            30  C8y C    25.6688  -14.9675
            31  C8x C    25.6689  -16.4362
            32  C8x C    26.8578  -17.1357
            33  C8x C    28.0468  -16.4362
            34  C8x C    28.0468  -14.9675
            35  C8x C    26.8578  -14.2681
            36  C1d C    10.9808  -20.2830
            37  C1x C    10.9808  -22.6610
            38  C1x C    10.2814  -21.4720
            39  X   F     9.5820  -20.2830
            40  X   F    11.6802  -19.0241
            41  X   F    10.0016  -19.3038
            42  Z   K    22.8200  -17.5000 #+
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   11  17 1
            19   11  18 1
            20    9  19 1 #Down
            21   16  20 2
            22   16  21 2
            23   12  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   12  25 1
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   16  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   29  36 1
            40   29  37 1
            41   29  38 1
            42   37  38 1
            43   36  39 1
            44   36  40 1
            45   36  41 1
///
ENTRY       D11537                      Drug
NAME        Brepocitinib (USAN)
FORMULA     C18H21F2N7O
EXACT_MASS  389.1776
MOL_WEIGHT  389.4024
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03044
EFFICACY    Anti-inflammatory, Tyrosine kinase inhibitor
COMMENT     Treatment of immunological disorders
TARGET      JAK1 [HSA:3716] [KO:K11217]
            TYK2 [HSA:7297] [KO:K11219]
INTERACTION  
DBLINKS     CAS: 1883299-62-4
            PubChem: 384585513
            PDB-CCD: G4J
ATOM        28
            1   C8y C    12.5300  -14.9100
            2   N5x N    12.5300  -16.3100
            3   C8x C    13.7200  -17.0100
            4   C8x C    14.9800  -16.3100
            5   C8y C    14.9800  -14.9100
            6   N5x N    13.7200  -14.2100
            7   N1y N    16.1700  -14.2100
            8   C1x C    17.3600  -14.9100
            9   C1y C    18.6200  -14.2100
            10  N1y N    18.6200  -12.8100
            11  C1y C    17.4300  -12.1100
            12  C1x C    16.1700  -12.8100
            13  C5a C    19.8100  -12.1100
            14  C1y C    21.0000  -12.8100
            15  O5a O    19.8100  -10.7100
            16  C1x C    21.7000  -14.0700
            17  C1z C    22.4000  -12.8100
            18  X   F    23.6066  -12.1000
            19  X   F    22.0321  -11.4592
            20  N1b N    11.3147  -14.2149
            21  C8y C    10.1263  -14.9077
            22  C8x C     8.8048  -14.5221
            23  N5x N     8.0269  -15.6587
            24  N4y N     8.8674  -16.7498
            25  C8x C    10.1649  -16.2876
            26  C1a C     8.4798  -18.0686
            27  C1x C    16.7877  -13.2523
            28  C1x C    17.2200  -14.2100
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   14  13 1 #Up
            16   13  15 2
            17   16  17 1
            18   17  14 1
            19   14  16 1
            20   17  18 1
            21   17  19 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   21  25 2
            29   24  26 1
            30   11  27 1
            31    9  28 1
            32   28  27 1
///
ENTRY       D11538                      Drug
NAME        Brepocitinib tosylate (USAN)
FORMULA     C18H21F2N7O. C7H8O3S
EXACT_MASS  561.197
MOL_WEIGHT  561.6041
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03044
EFFICACY    Anti-inflammatory, Tyrosine kinase inhibitor
COMMENT     Treatment of immunological disorders
TARGET      JAK1 [HSA:3716] [KO:K11217]
            TYK2 [HSA:7297] [KO:K11219]
INTERACTION  
DBLINKS     CAS: 2140301-96-6
            PubChem: 384585514
ATOM        39
            1   C8y C    15.3370  -16.6676
            2   N5x N    15.3370  -18.0683
            3   C8x C    16.5276  -18.8386
            4   C8x C    17.7881  -18.0683
            5   C8y C    17.7881  -16.6676
            6   N5x N    16.5276  -15.9673
            7   N1y N    18.9787  -15.9673
            8   C1x C    20.2392  -16.6676
            9   C1y C    21.4998  -15.9673
            10  N1y N    21.4998  -14.5667
            11  C1y C    20.3093  -13.8663
            12  C1x C    18.9787  -14.5667
            13  C5a C    22.6904  -13.8663
            14  C1y C    23.8809  -14.5667
            15  O5a O    22.6904  -12.4657
            16  C1x C    24.5812  -15.8272
            17  C1z C    25.2815  -14.5667
            18  X   F    26.5421  -13.8663
            19  X   F    24.9314  -13.1660
            20  N1b N    14.0764  -15.9673
            21  C8y C    12.8859  -16.6676
            22  C8x C    11.5553  -16.3175
            23  N5x N    10.7849  -17.4380
            24  N4y N    11.6253  -18.5585
            25  C8x C    12.9559  -18.0683
            26  C1a C    11.2051  -19.8891
            27  C1x C    19.6090  -14.9868
            28  C1x C    20.0992  -15.9673
            29  C8x C    27.9300  -16.3800
            30  C8x C    27.9300  -17.7800
            31  C8y C    29.1424  -18.4800
            32  C8x C    30.3549  -17.7800
            33  C8x C    30.3549  -16.3800
            34  C8y C    29.1424  -15.6800
            35  S4a S    29.1424  -14.2802
            36  C1a C    29.1424  -19.8798
            37  O1d O    27.7424  -14.2802
            38  O1d O    30.5424  -14.2802
            39  O1d O    29.1424  -12.8802
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15   14  13 1 #Up
            16   13  15 2
            17   16  17 1
            18   17  14 1
            19   14  16 1
            20   17  18 1
            21   17  19 1
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   21  25 2
            29   24  26 1
            30   11  27 1
            31    9  28 1
            32   28  27 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   34  35 1
            40   31  36 1
            41   35  37 2
            42   35  38 2
            43   35  39 1
///
ENTRY       D11539                      Drug
NAME        Linerixibat (JAN/USAN)
FORMULA     C28H38N2O7S
EXACT_MASS  546.24
MOL_WEIGHT  546.6755
EFFICACY    Lipid-lowering agent, Bile acid transporter (ASBT/IBAT) inhibitor
COMMENT     Treatment of liver disease associated with cholestasis
TARGET      SLC10A2 (ASBT, IBAT) [HSA:6555] [KO:K14342]
DBLINKS     CAS: 1345982-69-5
            PubChem: 384585515
ATOM        38
            1   C8y C    20.1600  -15.5400
            2   S2x S    19.0400  -14.6300
            3   C1x C    17.7100  -14.9800
            4   C1z C    17.0800  -16.2400
            5   C8y C    20.1600  -16.9400
            6   N1x N    17.7100  -17.5000
            7   C1y C    19.0400  -17.7800
            8   C8x C    21.3724  -17.6400
            9   C8y C    22.5849  -16.9400
            10  C8y C    22.5849  -15.5400
            11  C8x C    21.3724  -14.8400
            12  O3c O    18.6777  -13.2777
            13  O3c O    20.2524  -13.9300
            14  C8y C    19.3428  -19.1469
            15  C8x C    18.2814  -20.1188
            16  C8x C    18.5839  -21.4857
            17  C8x C    19.9190  -21.9071
            18  C8x C    20.9804  -20.9352
            19  C8x C    20.6779  -19.5683
            20  C1b C    16.0901  -17.2299
            21  C1b C    15.8676  -15.5400
            22  C1b C    14.6721  -16.2304
            23  C1b C    13.4847  -15.5449
            24  C1a C    12.2935  -16.2329
            25  C1a C    16.0901  -18.6299
            26  O2a O    23.8160  -17.6510
            27  C1a C    25.0212  -16.9553
            28  C1b C    23.8160  -14.8290
            29  N1b N    25.0212  -15.5247
            30  C1c C    26.2035  -14.8419
            31  C1b C    27.3975  -15.5312
            32  C1b C    26.2035  -13.4402
            33  C6a C    24.9735  -12.7299
            34  O6a O    23.7691  -13.4252
            35  O6a O    24.9736  -11.3401
            36  C6a C    28.5854  -14.8452
            37  O6a O    29.7765  -15.5329
            38  O6a O    28.5855  -13.4402
BOND        40
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    2  12 2
            14    2  13 2
            15    7  14 1 #Up
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    4  20 1
            23    4  21 1 #Down
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1
            28    9  26 1
            29   26  27 1
            30   10  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   31  36 1
            39   36  37 1
            40   36  38 2
///
ENTRY       D11540                      Drug
NAME        Razuprotafib (USAN)
FORMULA     C26H26N4O6S3
EXACT_MASS  586.1014
MOL_WEIGHT  586.7028
EFFICACY    Angiopoietin modulator, TIE2 receptor agonist
COMMENT     Treatment of diabetic eye disease and other complications of diabetes and glaucoma
TARGET      TEK (TIE2, CD202) [HSA:7010] [KO:K05121]
DBLINKS     CAS: 1008510-37-9
            PubChem: 384585516
ATOM        39
            1   C8y C    18.9000  -15.8200
            2   C8x C    18.9000  -17.2200
            3   C8x C    17.7100  -17.9200
            4   C8x C    16.4500  -17.2200
            5   C8x C    16.4500  -15.8200
            6   C8x C    17.7100  -15.1200
            7   C1b C    20.0900  -15.1200
            8   C1c C    21.2800  -15.8200
            9   C5a C    22.4700  -15.1200
            10  N1b N    23.6600  -15.8200
            11  O5a O    22.4700  -13.7200
            12  C1c C    24.8500  -15.1200
            13  C8y C    26.0400  -15.8200
            14  C1b C    24.8500  -13.7200
            15  C8y C    26.0400  -13.0200
            16  C8x C    26.0400  -11.6200
            17  C8x C    27.3000  -10.9200
            18  C8y C    28.4900  -11.6200
            19  C8x C    28.4900  -13.0200
            20  C8x C    27.3000  -13.7200
            21  N1b N    29.6800  -10.9200
            22  S4a S    30.8700  -11.6200
            23  O1d O    32.0600  -10.9200
            24  O1d O    31.9200  -12.6000
            25  O1d O    29.8900  -12.6000
            26  N5x N    27.3000  -15.2600
            27  C8y C    28.2100  -16.3100
            28  S2x S    27.5800  -17.5000
            29  C8x C    26.1800  -17.1500
            30  C8y C    29.6100  -16.1000
            31  C8x C    30.3100  -14.9100
            32  C8x C    31.7100  -15.1900
            33  C8x C    31.8500  -16.5900
            34  S2x S    30.5900  -17.2200
            35  N1b N    21.2800  -17.2200
            36  C7a C    22.4700  -17.9200
            37  O7a O    23.6600  -17.2200
            38  C1a C    24.8500  -17.9200
            39  O6a O    22.4700  -19.3200
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 1
            13   12  13 1
            14   12  14 1 #Up
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   22  25 2
            27   13  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 1
            31   13  29 2
            32   27  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   30  34 1
            38    8  35 1 #Up
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   36  39 2
///
ENTRY       D11541                      Drug
NAME        Sitravatinib malate (USAN)
FORMULA     C33H29F2N5O4S. C4H6O5
EXACT_MASS  763.2124
MOL_WEIGHT  763.7637
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03045
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      AXL [HSA:558] [KO:K05115]
            MET [HSA:4233] [KO:K05099]
            EPHA1 [HSA:2041] [KO:K05102]
            EPHA2 [HSA:1969] [KO:K05103]
            EPHB1 [HSA:2047] [KO:K05110]
            EPHB2 [HSA:2048] [KO:K05111]
            EPHB4 [HSA:2050] [KO:K05113]
            PDGFR [HSA:5156 5159] [KO:K04363 K05089]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 2244864-88-6
            PubChem: 384585517
ATOM        54
            1   C8x C    21.4647  -19.2346
            2   C8y C    21.4647  -20.6284
            3   C8x C    20.2800  -21.3950
            4   C8y C    19.0256  -20.6284
            5   C8y C    19.0256  -19.2346
            6   C8x C    20.2800  -18.5377
            7   O2a O    17.7711  -18.5377
            8   C8y C    16.5864  -19.2346
            9   C8x C    16.5864  -20.6284
            10  C8x C    15.3321  -21.3950
            11  N5x N    14.1474  -20.6284
            12  C8y C    14.1474  -19.2346
            13  C8y C    15.3321  -18.5377
            14  N1b N    22.6494  -21.3950
            15  C5a C    23.8340  -20.6284
            16  C1z C    25.0188  -21.3950
            17  O5a O    23.8340  -19.2346
            18  C5a C    26.2035  -20.6284
            19  C1x C    25.7156  -22.5797
            20  C1x C    24.3219  -22.5797
            21  N1b N    27.3882  -21.3950
            22  O5a O    26.2035  -19.2346
            23  C8y C    28.5729  -20.6284
            24  C8x C    28.5729  -19.2346
            25  C8x C    29.7575  -18.5377
            26  C8y C    31.0120  -19.2346
            27  C8x C    31.0120  -20.6284
            28  C8x C    29.8272  -21.3950
            29  X   F    32.1270  -18.5377
            30  X   F    17.7711  -21.3253
            31  S2x S    15.0534  -17.2136
            32  C8y C    13.6596  -17.0742
            33  C8x C    13.1020  -18.3287
            34  C8y C    12.9627  -15.8896
            35  C8x C    13.6596  -14.7049
            36  C8x C    12.9627  -13.5202
            37  C8y C    11.5689  -13.5202
            38  C8x C    10.8720  -14.7049
            39  N5x N    11.5689  -15.8896
            40  C1b C    10.8720  -12.3355
            41  N1b N     9.4086  -12.3355
            42  C1b C     8.7117  -11.0810
            43  C1b C     7.2789  -11.0580
            44  O2a O     6.5988   -9.8348
            45  C1a C     5.1804   -9.8815
            46  O6a O    21.5566  -12.9483
            47  C6a C    22.7688  -13.6482
            48  C1c C    23.9641  -12.9579
            49  O6a O    22.7689  -15.0478
            50  C1b C    25.1513  -13.6433
            51  C6a C    26.3423  -12.9554
            52  O6a O    27.5317  -13.6420
            53  O6a O    26.3423  -11.5488
            54  O1a O    23.9642  -11.5488
BOND        58
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   19  20 1
            21   20  16 1
            22   16  19 1
            23   18  21 1
            24   18  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
            33    4  30 1
            34   13  31 1
            35   31  32 1
            36   32  33 2
            37   12  33 1
            38   32  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   37  40 1
            46   40  41 1
            47   41  42 1
            48   42  43 1
            49   43  44 1
            50   44  45 1
            51   46  47 1
            52   47  48 1
            53   47  49 2
            54   48  50 1
            55   50  51 1
            56   51  52 1
            57   51  53 2
            58   48  54 1 #Up
///
ENTRY       D11542                      Drug
NAME        Elamipretide hydrochloride (USAN)
FORMULA     C32H49N9O5. 3HCl
EXACT_MASS  747.3157
MOL_WEIGHT  749.1716
REMARK      Chemical structure group: DG03046
EFFICACY    Mitochondrial protective
COMMENT     Mitochondrial protective agent to improve cell viability
DBLINKS     CAS: 2244098-12-0
            PubChem: 384585518
ATOM        49
            1   N1a N    10.9315  -16.8878
            2   C1c C    12.1228  -16.1871
            3   C5a C    13.3141  -16.8878
            4   N1b N    14.5053  -16.1871
            5   C1c C    15.6966  -16.8878
            6   C5a C    16.8878  -16.1871
            7   N1b N    18.0791  -16.8878
            8   C1c C    19.2704  -16.1871
            9   C5a C    20.4616  -16.8878
            10  N1b N    21.6529  -16.1871
            11  C1c C    22.8441  -16.8878
            12  C5a C    23.9653  -16.1871
            13  N1a N    25.1566  -16.8878
            14  O5a O    23.9653  -14.7856
            15  C1b C    22.8441  -18.2192
            16  C8y C    23.9653  -18.9200
            17  C8x C    23.9653  -20.2514
            18  C8x C    25.1566  -20.9521
            19  C8x C    26.3478  -20.2514
            20  C8x C    26.3478  -18.9200
            21  C8x C    25.1566  -18.2192
            22  O5a O    20.4616  -18.2192
            23  C1b C    19.2704  -14.7856
            24  O5a O    16.8878  -14.7856
            25  C1b C    20.4616  -14.0849
            26  C1b C    20.4616  -12.7535
            27  C1b C    21.6529  -12.0527
            28  N1a N    21.6529  -10.6513
            29  C1b C    15.6966  -19.6207
            30  C8y C    16.8878  -20.3215
            31  C8y C    16.8878  -21.6529
            32  C8x C    18.0791  -22.3536
            33  C8y C    19.2704  -21.6529
            34  C8x C    19.2704  -20.3215
            35  C8y C    18.0791  -19.6207
            36  O1a O    20.4616  -22.3536
            37  C1a C    15.6966  -22.3536
            38  C1a C    18.0791  -18.2192
            39  O5a O    13.3141  -18.2192
            40  C1b C    12.1228  -14.7856
            41  C1b C    13.3141  -14.0849
            42  C1b C    13.3141  -12.7535
            43  N1b N    14.5053  -12.0527
            44  C2c C    14.5053  -10.6513
            45  N1a N    15.6966  -10.0206
            46  N2a N    13.3141  -10.0206
            47  X   Cl   27.6500  -11.6900
            48  X   Cl   27.6500  -11.6900
            49  X   Cl   27.6500  -11.6900
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   16  21 1
            22    9  22 2
            23    8  23 1 #Up
            24    6  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29    5  29 1 #Down
            30   29  30 1
            31   30  31 2
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   30  35 1
            37   33  36 1
            38   31  37 1
            39   35  38 1
            40    3  39 2
            41    2  40 1 #Down
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   44  46 2
BRACKET     1    25.9700  -12.3200   25.9700  -10.7800
            1    28.4200  -10.7800   28.4200  -12.3200
            1  3
  ORIGINAL  1   47
  REPEAT    1   48  49
///
ENTRY       D11543                      Drug
NAME        Technetium Tc99m tilmanocept (USAN);
            Lymphoseek (TN)
FORMULA     (C6H10O5)n. (C19H28N4O9STc)b. (C13H24N2O5S2)c. (C5H11NS)a
REMARK      ATC code: V09IA09
            Product: D11543<US>
EFFICACY    Diagnostic (tumor)
TARGET      MRC1 (CD206) [HSA:4360] [KO:K06560]
DBLINKS     CAS: 1262984-82-6
            PubChem: 384585519
///
ENTRY       D11544                      Drug
NAME        Ibrexafungerp (USAN)
FORMULA     C44H67N5O4
EXACT_MASS  729.5193
MOL_WEIGHT  730.0339
REMARK      Chemical structure group: DG03047
            Product (DG03047): D11545<US>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
COMMENT     Treatment of invasive fungal infections due to Candida spp. or Aspergillus spp.
TARGET      beta-1,3-glucan synthase [KO:K00706]
DBLINKS     CAS: 1207753-03-4
            PubChem: 384585520
ATOM        53
            1   C2x C    15.3300  -15.6800
            2   C2y C    15.3300  -17.0800
            3   C1y C    16.5200  -17.7800
            4   C1z C    17.7800  -17.0800
            5   C1z C    17.7800  -15.6800
            6   C1x C    16.5200  -14.9800
            7   C1x C    18.9700  -17.7800
            8   C1x C    20.1600  -17.0800
            9   C1z C    20.1600  -15.6800
            10  C1y C    18.9700  -14.9800
            11  C1c C    21.3500  -14.9800
            12  C1c C    22.5400  -15.6800
            13  C1a C    23.7300  -14.9800
            14  C1a C    22.5400  -17.0800
            15  C1z C    14.1400  -17.7800
            16  C1y C    14.1400  -19.1800
            17  C1x C    15.3300  -19.8800
            18  C1x C    16.5200  -19.1800
            19  C1x C    12.8800  -17.0800
            20  O2x O    11.6900  -17.7800
            21  C1x C    11.6900  -19.1800
            22  C1z C    12.8800  -19.8800
            23  C1a C    21.3500  -13.5800
            24  C1a C    20.1600  -14.2800
            25  C6a C    18.9700  -13.1600
            26  C1a C    17.7800  -14.2800
            27  C1a C    17.7800  -18.4800
            28  C1a C    12.8800  -21.2800
            29  C1x C    12.5300  -16.0300
            30  C1y C    10.5000  -17.0100
            31  C1y C    10.6400  -19.4600
            32  C1b C     8.2600  -19.4600
            33  O2a O     9.4500  -20.1600
            34  C1d C     7.0700  -20.1600
            35  C1d C     5.8800  -19.4600
            36  C1a C     6.3700  -21.3500
            37  N1a N     7.7700  -21.3500
            38  C1a C     4.6900  -20.1600
            39  C1a C     5.8800  -18.0600
            40  C1a C     4.6200  -18.7600
            41  N4y N     9.3100  -16.3100
            42  C8y C     9.1700  -14.9100
            43  N5x N     7.7700  -14.6300
            44  C8x C     7.0700  -15.8200
            45  N5x N     7.9800  -16.8700
            46  C8y C    10.2200  -13.9300
            47  C8x C    11.5500  -14.4200
            48  C8x C    12.6000  -13.4400
            49  N5x N    12.3200  -12.1100
            50  C8x C    10.9200  -11.6900
            51  C8x C     9.9400  -12.6000
            52  O6a O    17.7576  -12.4600
            53  O6a O    20.1824  -12.4600
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    3  18 1
            21   19  20 1
            22   20  21 1
            23   22  21 1 #Up
            24   16  22 1
            25   11  23 1 #Down
            26    9  24 1 #Down
            27   10  25 1 #Down
            28    5  26 1 #Down
            29    4  27 1 #Up
            30   22  28 1
            31   15  19 1 #Up
            32   15  29 1
            33   29  30 1
            34   22  31 1
            35   31  30 1
            36   32  33 1
            37   31  33 1 #Up
            38   32  34 1
            39   34  35 1
            40   34  36 1 #Up
            41   34  37 1 #Down
            42   35  38 1
            43   35  39 1
            44   35  40 1
            45   30  41 1 #Down
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   41  45 1
            51   42  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   49  50 1
            56   50  51 2
            57   46  51 1
            58   25  52 2
            59   25  53 1
///
ENTRY       D11545                      Drug
NAME        Ibrexafungerp citrate (USAN);
            Brexafemme (TN)
FORMULA     C44H67N5O4. C6H8O7
EXACT_MASS  921.5463
MOL_WEIGHT  922.1574
REMARK      Chemical structure group: DG03047
            Product (DG03047): D11545<US>
EFFICACY    Antifungal, Cell wall biosynthesis inhibitor
  DISEASE   Vulvovaginal candidiasis [DS:H00363]
COMMENT     Treatment of invasive fungal infections due to Candida spp. or Aspergillus spp.
TARGET      beta-1,3-glucan synthase [KO:K00706]
DBLINKS     CAS: 1965291-08-0
            PubChem: 384585521
ATOM        66
            1   C2x C    19.6985  -15.4376
            2   C2y C    19.6985  -16.7648
            3   C1y C    20.8161  -17.4634
            4   C1z C    22.0735  -16.7648
            5   C1z C    22.0735  -15.4376
            6   C1x C    20.8161  -14.7391
            7   C1x C    23.1911  -17.4634
            8   C1x C    24.3088  -16.7648
            9   C1z C    24.3088  -15.4376
            10  C1y C    23.1911  -14.7391
            11  C1c C    25.4264  -14.7391
            12  C1c C    26.6139  -15.4376
            13  C1a C    27.7316  -14.7391
            14  C1a C    26.6139  -16.7648
            15  C1z C    18.5808  -17.4634
            16  C1y C    18.5808  -18.7906
            17  C1x C    19.6985  -19.4192
            18  C1x C    20.8161  -18.7906
            19  C1x C    17.3934  -16.7648
            20  O2x O    16.2059  -17.4634
            21  C1x C    16.2059  -18.7906
            22  C1z C    17.3934  -19.4192
            23  C1a C    25.4264  -13.4119
            24  C1a C    24.3088  -14.1104
            25  C6a C    23.1911  -13.0626
            26  C1a C    22.0735  -14.1104
            27  C1a C    22.0735  -18.0920
            28  C1a C    17.3934  -20.7464
            29  C1x C    17.0441  -15.7869
            30  C1y C    15.0882  -16.6950
            31  C1y C    15.2279  -19.0700
            32  C1b C    12.9926  -19.0700
            33  O2a O    14.1103  -19.6986
            34  C1d C    11.8051  -19.6986
            35  C1d C    10.6875  -19.0700
            36  C1a C    11.1765  -20.8163
            37  N1a N    12.5037  -20.8163
            38  C1a C     9.5698  -19.6986
            39  C1a C    10.6875  -17.6729
            40  C1a C     9.5000  -18.3714
            41  N4y N    13.9706  -16.0663
            42  C8y C    13.8309  -14.6692
            43  N5x N    12.5037  -14.4597
            44  C8x C    11.8051  -15.5773
            45  N5x N    12.7132  -16.5553
            46  C8y C    14.8088  -13.7612
            47  C8x C    16.1360  -14.2501
            48  C8x C    17.1139  -13.2722
            49  N5x N    16.8345  -12.0148
            50  C8x C    15.5073  -11.5957
            51  C8x C    14.5992  -12.5038
            52  O6a O    22.0036  -12.3641
            53  O6a O    24.3088  -12.3641
            54  C1d C    32.3536  -18.1182
            55  C1b C    31.2246  -18.8238
            56  C1b C    33.5532  -18.8238
            57  C6a C    33.0592  -16.9891
            58  O1a O    31.6479  -16.9891
            59  C6a C    30.0250  -18.1887
            60  C6a C    33.5532  -20.2351
            61  O6a O    32.3536  -15.7895
            62  O6a O    34.5411  -16.9891
            63  O6a O    28.7548  -18.8944
            64  O6a O    30.0250  -16.8480
            65  O6a O    34.8939  -21.0113
            66  O6a O    32.3536  -21.0113
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16    2  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    3  18 1
            21   19  20 1
            22   20  21 1
            23   22  21 1 #Up
            24   16  22 1
            25   11  23 1 #Down
            26    9  24 1 #Down
            27   10  25 1 #Down
            28    5  26 1 #Down
            29    4  27 1 #Up
            30   22  28 1
            31   15  19 1 #Up
            32   15  29 1
            33   29  30 1
            34   22  31 1
            35   31  30 1
            36   32  33 1
            37   31  33 1 #Up
            38   32  34 1
            39   34  35 1
            40   34  36 1 #Up
            41   34  37 1 #Down
            42   35  38 1
            43   35  39 1
            44   35  40 1
            45   30  41 1 #Down
            46   41  42 1
            47   42  43 2
            48   43  44 1
            49   44  45 2
            50   41  45 1
            51   42  46 1
            52   46  47 2
            53   47  48 1
            54   48  49 2
            55   49  50 1
            56   50  51 2
            57   46  51 1
            58   25  52 2
            59   25  53 1
            60   54  55 1
            61   54  56 1
            62   54  57 1
            63   54  58 1
            64   55  59 1
            65   56  60 1
            66   57  61 1
            67   57  62 2
            68   59  63 1
            69   59  64 2
            70   60  65 1
            71   60  66 2
///
ENTRY       D11546                      Drug
NAME        Amylopectin (USAN)
REMARK      Same as: C00317
EFFICACY    Antihypoglycemia
COMMENT     Treatment of overnight hypoglycemia in glycogen-storage disease type 1a and 1b
DBLINKS     CAS: 9037-22-3
            PubChem: 384585522
///
ENTRY       D11547                      Drug
NAME        Ciforadenant (USAN)
FORMULA     C20H21N7O3
EXACT_MASS  407.1706
MOL_WEIGHT  407.4258
EFFICACY    Antineoplastic, Adenosine A2A receptor antagonist
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 1202402-40-1
            PubChem: 384585523
ATOM        30
            1   N5x N    25.5500  -25.6900
            2   C8y C    25.9700  -27.0200
            3   C8y C    27.3700  -27.0200
            4   N4y N    27.7900  -25.6900
            5   N5x N    26.6700  -24.8500
            6   C8y C    25.2700  -28.2100
            7   N5x N    25.9700  -29.4000
            8   C8y C    27.3700  -29.4000
            9   N5x N    28.0700  -28.2100
            10  C1b C    28.9800  -24.9900
            11  C8y C    30.1700  -25.6900
            12  C8x C    30.1700  -27.0900
            13  C8x C    31.4300  -27.7900
            14  C8x C    32.6200  -27.0900
            15  C8y C    32.6200  -25.6900
            16  N5x N    31.4300  -24.9900
            17  N1a N    28.0651  -30.6153
            18  C8y C    23.8700  -28.2100
            19  C8x C    23.0471  -27.0774
            20  C8x C    21.7156  -27.5100
            21  C8y C    21.7156  -28.9100
            22  O2x O    23.0471  -29.3426
            23  C1a C    20.5728  -29.7404
            24  C1b C    33.8353  -24.9949
            25  O2a O    35.0237  -25.6877
            26  C1y C    36.2201  -25.0035
            27  C1x C    37.4667  -25.5645
            28  O2x O    38.3855  -24.5524
            29  C1x C    37.7068  -23.3657
            30  C1x C    36.3685  -23.6445
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     2   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    3   9 2
            11   10  11 1
            12   10   4 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    8  17 1
            20    6  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   18  22 1
            26   21  23 1
            27   15  24 1
            28   24  25 1
            29   26  25 1 #Up
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   26  30 1
///
ENTRY       D11548                      Drug
NAME        Tropifexor (USAN)
FORMULA     C29H25F4N3O5S
EXACT_MASS  603.1451
MOL_WEIGHT  603.5845
EFFICACY    Anti-inflammatory, Farnesoid X receptor (FXR) agonist
COMMENT     Treatment of non-alcoholic steatohepatitis
TARGET      NR1H4 (FXR) [HSA:9971] [KO:K08537]
DBLINKS     CAS: 1383816-29-2
            PubChem: 384585524
            PDB-CCD: GWF
ATOM        42
            1   C8y C     7.7000  -15.1200
            2   C8x C     7.7000  -16.5200
            3   C8y C     8.8900  -17.2200
            4   C8y C    10.1500  -16.5200
            5   C8y C    10.1500  -15.1200
            6   C8x C     8.8900  -14.4200
            7   N5x N    11.4800  -16.9400
            8   C8y C    12.2500  -15.8200
            9   S2x S    11.4800  -14.7000
            10  N1y N    13.6500  -15.8200
            11  C1x C    15.9600  -15.6800
            12  C1y C    17.1500  -15.0500
            13  C1x C    18.4800  -15.6100
            14  C1y C    18.7600  -17.0100
            15  C1x C    15.6100  -17.0800
            16  C1x C    17.9200  -18.1300
            17  C1y C    16.5200  -18.1300
            18  X   F     8.8900  -18.6200
            19  C6a C     6.5100  -14.4200
            20  O6a O     5.3200  -15.1200
            21  O6a O     6.5100  -13.0200
            22  O2a O    19.9500  -17.7100
            23  C1b C    21.1400  -17.0100
            24  C8y C    22.3300  -17.7100
            25  C8y C    22.5400  -19.1100
            26  N5x N    23.8700  -19.3900
            27  O2x O    24.5700  -18.1300
            28  C8y C    23.6600  -17.1500
            29  C1y C    23.9400  -15.7500
            30  C1x C    24.8021  -14.6470
            31  C1x C    23.4335  -14.4657
            32  C8y C    21.5215  -20.0705
            33  C8x C    20.2806  -19.3848
            34  C8x C    19.0791  -20.1035
            35  C8x C    19.1008  -21.5033
            36  C8x C    20.3451  -22.1963
            37  C8y C    21.4766  -21.4776
            38  O2a O    22.7081  -22.1800
            39  C1d C    23.8915  -21.4884
            40  X   F    25.0920  -22.1732
            41  X   F    22.6791  -20.7884
            42  X   F    25.1039  -20.7884
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   13  14 1
            13   11  15 1
            14   14  16 1
            15   12  13 1
            16   15  17 1
            17   11  12 1
            18   16  17 1
            19   17  10 1 #Up
            20   12  10 1 #Up
            21    3  18 1
            22    1  19 1
            23   19  20 1
            24   19  21 2
            25   14  22 1 #Down
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   24  28 2
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  29 1
            37   25  32 1
            38   32  33 2
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   32  37 1
            44   37  38 1
            45   38  39 1
            46   39  40 1
            47   39  41 1
            48   39  42 1
///
ENTRY       D11549                      Drug
NAME        Blarcamesine hydrochloride (USAN)
FORMULA     C19H23NO. HCl
EXACT_MASS  317.1546
MOL_WEIGHT  317.853
REMARK      Chemical structure group: DG03048
EFFICACY    Anti-amnesic, Muscarinic/sigma receptor agonist
COMMENT     Treatment of Rett syndrome
TARGET      CHRM [HSA:1128 1129 1131 1132 1133] [KO:K04129 K04130 K04131 K04132 K04133]
            SIGMAR1 [HSA:10280] [KO:K20719]
DBLINKS     CAS: 195615-84-0
            PubChem: 384585525
ATOM        22
            1   C1z C    19.2003  -16.1871
            2   C8y C    20.3916  -16.8879
            3   C8y C    18.0091  -16.8879
            4   C8x C    16.8178  -16.1871
            5   C8x C    15.5565  -16.8879
            6   C8x C    15.5565  -18.2894
            7   C8x C    16.7477  -18.9901
            8   C8x C    18.0091  -18.2894
            9   C8x C    20.3916  -18.2894
            10  C8x C    21.6529  -18.9901
            11  C8x C    22.8442  -18.2894
            12  C8x C    22.8442  -16.8879
            13  C8x C    21.6529  -16.1871
            14  C1x C    18.4996  -14.0148
            15  C1y C    18.0791  -15.2762
            16  O2x O    20.3215  -15.3462
            17  C1x C    19.9011  -14.0148
            18  C1b C    16.7477  -15.6966
            19  N1c N    15.7667  -14.7156
            20  C1a C    14.4353  -15.1360
            21  C1a C    16.1171  -13.3842
            22  X   Cl   23.8700  -14.7700
BOND        23
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     3   8 1
            9     2   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    2  13 1
            15   14  15 1
            16   15   1 1
            17    1  16 1
            18   16  17 1
            19   14  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       D11550                      Drug
NAME        Bimekizumab (USAN/INN);
            Bimekizumab (genetical recombination) (JAN);
            Bimzelx (TN)
FORMULA     C6552H10132N1750O2029S42
EXACT_MASS  147137.1715
MOL_WEIGHT  147227.7921
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYNMAWVRQA PGKGLEWVAT ITYEGRNTYY
            RDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCASPP QYYEGSIYRL WFAHWGQGTL
            VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THTCPPCPAP
            ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSRDELTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRADESVR TLMHWYQQKP GKAPKLLIYL VSNSEIGVPD
            RFSGSGSGTD FRLTISSLQP EDFATYYCQQ TWSDPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H152-H208, H228-L214, H234-H'234, H237-H'237, H269-H329, H375-H433, H'22-H'96, H'152-H'208, H'228-L'214, H'269-H'329, H'375-H'433, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      Therapeutic category: 3999
            ATC code: L04AC21
            Product: D11550<JP>
EFFICACY    Antipsoriatic, Anti-IL-17A/IL-17F antibody
COMMENT     Monoclonal antibody
            Treatment of moderate to severe plaque psoriasis
TARGET      IL17A [HSA:3605] [KO:K05489]
            IL17F [HSA:112744] [KO:K05494]
INTERACTION  
DBLINKS     CAS: 1418205-77-2
            PubChem: 384585526
///
ENTRY       D11551                      Drug
NAME        Valemetostat
FORMULA     C26H34ClN3O4
EXACT_MASS  487.2238
MOL_WEIGHT  488.0189
REMARK      Chemical structure group: DG03075
EFFICACY    Antineoplastic, histone methyltransferase inhibitor
TARGET      EZH [HSA:2145 2146] [KO:K17451 K11430]
DBLINKS     CAS: 1809336-39-7
            PubChem: 384585527
ATOM        34
            1   C8x C    27.0900  -15.4700
            2   C8y C    27.0900  -16.8700
            3   N4x N    25.9000  -17.5700
            4   C8y C    24.6400  -16.8700
            5   C8y C    24.6400  -15.4700
            6   C8y C    25.9000  -14.7700
            7   C1b C    23.4500  -14.7700
            8   N1b N    22.2600  -15.4700
            9   C5a C    21.0700  -14.7700
            10  C8y C    19.8800  -15.4700
            11  O5a O    21.0700  -13.3700
            12  C8x C    19.8800  -16.8700
            13  C8y C    18.6200  -17.5700
            14  C8y C    17.4300  -16.8700
            15  C8y C    17.4300  -15.4700
            16  C8y C    18.6200  -14.7700
            17  C1a C    18.6200  -13.3700
            18  X   Cl   18.6200  -18.9700
            19  O2x O    16.1000  -17.2900
            20  C1z C    15.2600  -16.1700
            21  O2x O    16.1000  -14.9800
            22  C1y C    13.8600  -16.1700
            23  C1a C    14.6300  -17.4300
            24  C1x C    13.1600  -17.3600
            25  C1x C    11.7600  -17.3600
            26  C1y C    11.0600  -16.1700
            27  C1x C    11.7600  -14.9100
            28  C1x C    13.1600  -14.9100
            29  N1c N     9.6600  -16.1700
            30  C1a C     8.9600  -17.3600
            31  C1a C     8.9600  -14.9800
            32  C1a C    25.9000  -13.3700
            33  O5x O    23.4500  -17.5700
            34  C1a C    28.2800  -17.5700
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   16  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   15  21 1
            24   20  22 1
            25   20  23 1 #Up
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 1
            32   26  29 1 #Down
            33   29  30 1
            34   29  31 1
            35    6  32 1
            36    4  33 2
            37    2  34 1
///
ENTRY       D11552            Mixture   Drug
NAME        Polyethylene Glycol 3350, sodium sulfate, sodium chloride, potassium chloride, sodium ascorbate and ascorbic acid;
            Moviprep (TN);
            Plenvu (TN)
COMPONENT   Polyethylene glycol 3350 [DR:D03370], (Sodium sulfate [DR:D05877] | Anhydous sodium sulfate [DR:D01732]), Sodium chloride [DR:D02056], Potassium chloride [DR:D02060], Sodium ascorbate [DR:D05853], Ascorbic acid [DR:D00018]
REMARK      Product: D11552<US>
EFFICACY    Laxative
DBLINKS     PubChem: 384585528
///
ENTRY       D11553            Mixture   Drug
NAME        Lidocaine and tetracaine;
            Pliaglis (TN);
            Synera (TN)
COMPONENT   Lidocaine [DR:D00358], Tetracaine [DR:D00551]
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D11553<US>
EFFICACY    Analgesic (local, topical)
COMMENT     Lidocaine is metabolized by CYP1A2 with some contribution from CYP3A4.
METABOLISM  Enzyme: CYP1A2 [HSA:1544]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 444093-81-6
            PubChem: 384585529
///
ENTRY       D11554            Mixture   Drug
NAME        Oxymetazoline and tetracaine;
            Kovanaze (TN)
COMPONENT   (Oxymetazoline hydrochloride [DR:D01022] | Oxymetazoline [DR:D08322]), (Tetracaine hydrochloride [DR:D00741] | Tetracaine [DR:D00551])
EFFICACY    Anesthetic (local)
DBLINKS     PubChem: 384585530
///
ENTRY       D11555                      Drug
NAME        Calcium levofolinate hydrate (JP18);
            Levoleucovorin calcium pentahydrate;
            Calcium levofolinate pentahydrate;
            Isovorin (TN)
FORMULA     C20H21N7O7. 5H2O. Ca
EXACT_MASS  601.1657
MOL_WEIGHT  601.5778
REMARK      Therapeutic category: 3929
            ATC code: V03AF04
            Chemical structure group: DG03003
            Product (DG03003): D04715<US> D11394<US> D11555<JP/US>
EFFICACY    Antidote (antifolate), Antineoplastic (enhancer)
  DISEASE   Osteosarcoma [DS:H00036]
            Colorectal cancer [DS:H00020]
INTERACTION  
DBLINKS     CAS: 419573-16-3
            PubChem: 384585531
ATOM        40
            1   C1c C    24.1808  -14.7732
            2   C1b C    25.3655  -15.4701
            3   C6a C    24.1808  -13.3796
            4   C8y C     9.6867  -19.0239
            5   N5x N     9.6867  -17.5606
            6   C8y C    10.8713  -16.8638
            7   C8y C    12.0559  -17.5606
            8   C8y C    12.0559  -19.0239
            9   N4x N    10.8713  -19.7208
            10  N1y N    13.3102  -16.8638
            11  C1y C    14.4948  -17.5606
            12  C1x C    14.4948  -19.0239
            13  N1x N    13.3102  -19.7208
            14  O5x O    10.8713  -15.4701
            15  C4a C    13.3102  -15.4701
            16  O4a O    14.4948  -14.7732
            17  N1a N     8.4324  -19.7208
            18  C1b C    15.6794  -16.8638
            19  N1b N    16.8641  -17.5606
            20  C8y C    18.0487  -16.8638
            21  C8x C    18.0487  -15.4701
            22  C8x C    19.3727  -14.7732
            23  C8y C    20.5573  -15.4701
            24  C8x C    20.5573  -16.8638
            25  C8x C    19.3727  -17.5606
            26  C5a C    21.8116  -14.7732
            27  N1b N    22.9962  -15.4701
            28  O5a O    21.8116  -13.3796
            29  O6a O    25.3655  -12.6827 #-
            30  O6a O    22.9265  -12.6827
            31  C1b C    26.5501  -14.7732
            32  C6a C    27.7347  -15.4701
            33  O6a O    28.9193  -14.7732 #-
            34  O6a O    27.7347  -16.8638
            35  Z   Ca   28.0831  -12.6827 #2+
            36  O0  O    25.9700  -20.7900
            37  O0  O    25.9700  -20.7900
            38  O0  O    25.9700  -20.7900
            39  O0  O    25.9700  -20.7900
            40  O0  O    25.9700  -20.7900
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     4   5 2
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     4   9 1
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    8  13 1
            14    6  14 2
            15   10  15 1
            16   15  16 2
            17    4  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   26  27 1
            29   26  28 2
            30    1  27 1
            31    3  29 1
            32    3  30 2
            33    2  31 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
BRACKET     1    23.9400  -21.5600   23.9400  -19.7400
            1    26.7400  -19.7400   26.7400  -21.5600
            1  5
  ORIGINAL  1   37
  REPEAT    1   38  39  40  41
///
ENTRY       D11556                      Drug
NAME        Idecabtagene vicleucel (USAN);
            Abecma (TN)
EFFICACY    Antineoplastic, Anti-BCMA CAR-T cell
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Cellular therapy product
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
DBLINKS     PubChem: 384585532
///
ENTRY       D11557                      Drug
NAME        Tecovirimat monohydrate;
            Tpoxx (TN)
FORMULA     C19H15F3N2O3. H2O
EXACT_MASS  394.114
MOL_WEIGHT  394.3445
CLASS       Metabolizing enzyme substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03182  UGT1A4 substrate
REMARK      ATC code: J05AX24
            Chemical structure group: DG03049
            Product (DG03049): D11557<US>
EFFICACY    Antiviral
  DISEASE   Smallpox [DS:H00372]
TARGET      orthopoxvirus VP37 protein
METABOLISM  Enzyme: UGT1A1 [HSA:54658], UGT1A4 [HSA:54657]
DBLINKS     CAS: 1162664-19-8
            PubChem: 384585533
ATOM        28
            1   C1y C    22.4697  -16.8698
            2   C1y C    22.4697  -15.4698
            3   C5x C    21.1397  -17.2898
            4   N1y N    20.2997  -16.1698
            5   C5x C    21.1397  -15.0498
            6   N1b N    18.8997  -16.1698
            7   C5a C    18.1997  -17.3598
            8   C8y C    16.7998  -17.3598
            9   O5a O    18.8997  -18.5497
            10  O5x O    20.7197  -13.7198
            11  O5x O    20.7197  -18.6197
            12  C8x C    16.0998  -18.5497
            13  C8x C    14.6998  -18.5497
            14  C8y C    13.9298  -17.3598
            15  C8x C    14.6998  -16.1698
            16  C8x C    16.0998  -16.1698
            17  C1d C    12.5298  -17.3598
            18  X   F    11.1298  -17.3598
            19  C1y C    23.3097  -14.9798
            20  C1y C    24.0797  -16.2398
            21  C1y C    24.9196  -16.8698
            22  C1y C    24.9196  -15.4698
            23  C2x C    23.3097  -13.5798
            24  C2x C    24.0797  -14.1398
            25  C1x C    26.1096  -16.1698
            26  X   F    12.5298  -15.9598
            27  X   F    12.5298  -18.7597
            28  O0  O    15.9600  -13.5800
BOND        31
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     2   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 2
            11    3  11 2
            12    8  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    8  16 1
            18   14  17 1
            19   17  18 1
            20    2  19 1
            21    1  20 1
            22   20  21 1
            23   19  22 1
            24   22  21 1
            25   19  23 1
            26   20  24 1
            27   23  24 2
            28   21  25 1
            29   25  22 1
            30   17  26 1
            31   17  27 1
///
ENTRY       D11558            Mixture   Drug
NAME        Netarsudil and latanoprost;
            Rocklatan (TN);
            Roclanda (TN)
COMPONENT   (Netarsudil mesylate [DR:D11031] | Netarsudil [DR:D11030]), Latanoprost [DR:D00356]
CLASS       Ophthalmic agent
             DG03201  Intraocular pressure lowering agent
REMARK      ATC code: S01EE51
            Product: D11558<US>
EFFICACY    Antiglaucoma
  DISEASE   Open-angle glaucoma [DS:H00612]
DBLINKS     PubChem: 384585534
///
ENTRY       D11559                      Drug
NAME        Onasemnogene abeparvovec (USAN/INN);
            Onasemnogene abeparvovec-xioi;
            Zolgensma (TN)
REMARK      ATC code: M09AX09
            Product: D11559<US>
EFFICACY    Spinal muscular atrophy treatment
  DISEASE   Spinal muscular atrophy (bi-allelic SMN1 mutations) [DS:H00455]
COMMENT     Gene therapy product
            Recombinant AAV9-based gene therapy designed to deliver a copy of the gene encoding the human SMN protein
TARGET      SMN1 [HSA:6606] [KO:K13129]
DBLINKS     CAS: 1922968-73-7
            PubChem: 384585535
///
ENTRY       D11560            Mixture   Drug
NAME        Trastuzumab and hyaluronidase;
            Trastuzumab and hyaluronidase-oysk;
            Herceptin hylecta (TN)
COMPONENT   Trastuzumab [DR:D03257], Hyaluronidase (human recombinant) [DR:D06604]
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03158  HER2 inhibitor
REMARK      Product: D11560<US>
EFFICACY    Antineoplastic (adjuvant)
  DISEASE   Breast cancer (HER2 overexpressing or ER/PR negative) [DS:H00031]
INTERACTION  
DBLINKS     PubChem: 384585536
///
ENTRY       D11561            Mixture   Drug
NAME        Butalbital and acetaminophen;
            Allzital (TN);
            Bupap (TN);
            Butapap (TN);
            Tencon (TN)
COMPONENT   Butalbital [DR:D03182], Acetaminophen [DR:D00217]
REMARK      ATC code: N02BE71
            Product: D11561<US>
EFFICACY    Analgesic
COMMENT     Relief of the symptom complex of tension (or muscle contraction) headache
DBLINKS     CAS: 624746-94-7
            PubChem: 384585537
///
ENTRY       D11562                      Drug
NAME        Freeze-dried recombinant herpes zoster vaccine (prepared from Chinese hamster ovary cells);
            Shingrix (TN)
REMARK      Therapeutic category: 6313
            Product: D11562<JP/US>
EFFICACY    Active immunization (herpes zoster)
TARGET      Varicella zoster virus surface glycoprotein E [KO:K24958]
DBLINKS     PubChem: 384585538
///
ENTRY       D11563                      Drug
NAME        Abaloparatide acetate (JAN)
FORMULA     C174H300N56O49. (C2H4O2)x
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
            Musculo-skeletal system agent
             DG03232  Osteoporosis agent
REMARK      ATC code: H05AA04
            Chemical structure group: DG03050
            Product (DG03050): D10885<US>
EFFICACY    Osteoporosis agent, Osteogenesis stimulant, Parathyroid hormone receptor 1 agonist
TARGET      PTH1R [HSA:5745] [KO:K04585]
INTERACTION  
DBLINKS     PubChem: 384585539
///
ENTRY       D11564                      Drug
NAME        Upacicalcet sodium hydrate (JAN);
            Upasita (TN)
FORMULA     C11H13ClN3O6S. Na. xH2O
REMARK      Therapeutic category: 3999
            Product: D11564<JP>
EFFICACY    Calcium sensing receptor agonist
TARGET      CASR [HSA:846] [KO:K04612]
INTERACTION  
DBLINKS     PubChem: 384585540
ATOM        24
            1   C8y C    21.9100  -11.3400
            2   C8x C    21.9100   -9.9400
            3   C8y C    20.7200   -9.2400
            4   C8y C    19.4600   -9.9400
            5   C8y C    19.4600  -11.3400
            6   C8x C    20.7200  -12.0400
            7   S4a S    23.1000  -12.0400
            8   X   Cl   20.7200   -7.8400
            9   C1a C    18.2700   -9.2400
            10  N1b N    18.2700  -12.0400
            11  C5a C    17.0800  -11.3400
            12  N1b N    15.8900  -12.0400
            13  O5a O    17.0800   -9.9400
            14  C1b C    14.7000  -11.3400
            15  C1c C    13.5100  -12.0400
            16  C6a C    12.3200  -11.3400
            17  N1a N    13.5100  -13.4400
            18  O6a O    11.1300  -12.0400
            19  O6a O    12.3200   -9.9400
            20  O1d O    24.3600  -12.7400 #-
            21  O1d O    22.4000  -13.2300
            22  O1d O    23.8000  -10.8500
            23  Z   Na   25.3400   -9.9400 #+
            24  O0  O    29.1900  -13.0200
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1 #Down
            18   16  18 1
            19   16  19 2
            20    7  20 1
            21    7  21 2
            22    7  22 2
BRACKET     1    26.8800  -13.8600   26.8800  -12.0400
            1    30.3100  -12.0400   30.3100  -13.8600
            1  x
  ORIGINAL  1   24
  REPEAT    1 
///
ENTRY       D11565                      Drug
NAME        Grazoprevir (USAN/INN);
            Grazoprevir anhydrous
FORMULA     C38H50N6O9S
EXACT_MASS  766.336
MOL_WEIGHT  766.9034
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02001  HCV NS3/4A protease inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG02856  SLCO1B1 substrate
            Transporter inhibitor
             DG02862  ABCG2 inhibitor
REMARK      ATC code: J05AP11
            Chemical structure group: DG03051
            Product (mixture): D10778<US>
EFFICACY    Antiviral, Protease inhibitor
TARGET      HCV NS3/4A protease [KO:K22273 K22274]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
            Transporter: ABCB1 [HSA:5243], SLCO1B1 [HSA:10599]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: ABCG2 [HSA:9429]
DBLINKS     CAS: 1350514-68-9
            PDB-CCD: SUE
ATOM        54
            1   C1y C    10.6505  -12.1920
            2   C1y C    10.6505  -13.5934
            3   O7x O    11.8417  -14.2941
            4   C1x C    13.1029  -12.1920
            5   C1x C    11.8417  -11.4914
            6   C1x C    15.4853  -12.1920
            7   C1x C    14.2941  -11.4914
            8   O2x O    16.7465  -14.2941
            9   C8y C    17.9377  -13.5934
            10  C8y C    17.9377  -12.1920
            11  C1x C    16.7465  -11.4914
            12  N5x N    19.1289  -14.2941
            13  C8y C    20.3901  -13.5934
            14  C8y C    20.3901  -12.1920
            15  N5x N    19.1289  -11.4914
            16  C8x C    21.5813  -14.2941
            17  C8y C    22.7725  -13.5934
            18  C8x C    22.7725  -12.1920
            19  C8x C    21.5813  -11.4914
            20  C1x C     9.4593  -12.8927
            21  C7x C    11.8417  -15.6955
            22  O6a O    10.5805  -16.3962
            23  C1d C    11.7716  -18.4983
            24  C1y C    13.0329  -17.7976
            25  N1x N    13.0329  -16.3962
            26  C1a C    10.5805  -17.7976
            27  C1a C    11.7716  -19.8997
            28  C1a C    10.5805  -19.1990
            29  C5x C    14.2241  -18.4983
            30  O5x O    14.2241  -19.8997
            31  C1y C    16.7465  -16.0459
            32  C1x C    15.4152  -16.4663
            33  N1y N    15.4152  -17.8677
            34  C1y C    16.7465  -18.2881
            35  C1x C    17.5874  -17.1670
            36  O2a O    23.9637  -14.2941
            37  C1a C    25.1549  -13.5934
            38  C1z C    20.4602  -19.0588
            39  C5a C    21.6514  -18.3581
            40  N1b N    22.8426  -19.1289
            41  O5a O    21.6514  -16.8867
            42  C1x C    19.7595  -20.1799
            43  C1y C    21.0908  -20.1799
            44  S4a S    24.2440  -18.4282
            45  C1y C    25.3651  -19.1990
            46  O3c O    24.8746  -17.2370
            47  O3c O    23.4732  -17.2370
            48  C1x C    26.0658  -20.3901
            49  C1x C    26.8365  -19.2690
            50  C5a C    17.9377  -19.0588
            51  N1b N    19.2690  -18.4983
            52  O5a O    17.9377  -20.3901
            53  C2b C    22.2820  -20.8806
            54  C2a C    23.4732  -20.1799
BOND        60
            1     1   2 1
            2     2   3 1 #Down
            3     4   5 1
            4     1   5 1 #Up
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   13  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   20   2 1
            22    1  20 1
            23    3  21 1
            24   21  22 2
            25   24  23 1 #Down
            26   24  25 1
            27   21  25 1
            28   23  26 1
            29   23  27 1
            30   23  28 1
            31   24  29 1
            32   29  30 2
            33   31   8 1 #Down
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  31 1
            38   31  32 1
            39   29  33 1
            40   17  36 1
            41   36  37 1
            42   38  39 1 #Down
            43   39  40 1
            44   39  41 2
            45   38  42 1
            46   38  43 1
            47   42  43 1
            48   40  44 1
            49   44  45 1
            50   44  46 2
            51   44  47 2
            52   45  48 1
            53   45  49 1
            54   49  48 1
            55   50  51 1
            56   50  52 2
            57   38  51 1 #Up
            58   34  50 1 #Up
            59   43  53 1 #Down
            60   53  54 2
///
ENTRY       D11566                      Drug
NAME        Lorcaserin hydrochloride hemihydrate;
            Belviq (TN)
FORMULA     (C11H14ClN)2. 2HCl. H2O
EXACT_MASS  480.1269
MOL_WEIGHT  482.3143
REMARK      ATC code: A08AA11
            Chemical structure group: DG03052
EFFICACY    Appetite suppressant, Serotonin 5-HT2c receptor agonist
TARGET      HTR2C [HSA:3358] [KO:K04157]
DBLINKS     CAS: 856681-05-5
            PubChem: 384585541
ATOM        29
            1   C1x C    18.3400  -18.8300
            2   C1y C    17.5000  -17.7100
            3   C8y C    17.8500  -16.3100
            4   C8y C    19.1100  -15.7500
            5   N1x N    19.8100  -18.8300
            6   C1x C    20.3700  -16.3800
            7   C1x C    20.6500  -17.7800
            8   C1a C    16.1700  -18.1300
            9   C8x C    19.1100  -14.3500
            10  C8x C    17.9200  -13.6500
            11  C8y C    16.7300  -14.3500
            12  X   Cl   15.5400  -13.6500
            13  C8x C    16.7300  -15.7500
            14  X   Cl   23.7300  -15.8900
            15  X   Cl   23.7300  -17.3600
            16  O0  O    24.2200  -13.7200
            17  C1x C    18.3400  -18.8300
            18  N1x N    19.8100  -18.8300
            19  C1x C    20.6500  -17.7800
            20  C1x C    20.3700  -16.3800
            21  C8y C    19.1100  -15.7500
            22  C8y C    17.8500  -16.3100
            23  C1y C    17.5000  -17.7100
            24  C1a C    16.1700  -18.1300
            25  C8x C    16.7300  -15.7500
            26  C8y C    16.7300  -14.3500
            27  C8x C    17.9200  -13.6500
            28  C8x C    19.1100  -14.3500
            29  X   Cl   15.5400  -13.6500
BOND        28
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     2   8 1 #Down
            9     4   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   11  13 1
            14    3  13 2
            15   22  21 1
            16   17  18 1
            17   21  20 1
            18   23  22 1
            19   18  19 1
            20   17  23 1
            21   20  19 1
            22   23  24 1 #Down
            23   21  28 2
            24   28  27 1
            25   27  26 2
            26   26  29 1
            27   26  25 1
            28   22  25 2
BRACKET     1    13.4400  -20.3700   13.4400  -11.9700
            1    21.2100  -11.9700   21.2100  -20.3700
            1  2
  ORIGINAL  1    1   5   7   6   4   3   2   8  13  11  10   9  12
  REPEAT    1   17  18  19  20  21  22  23  24  25  26  27  28  29
///
ENTRY       D11567            Mixture   Drug
NAME        Insulin degludec and liraglutide;
            Xultophy (TN)
COMPONENT   Insulin degludec [DR:D09727], Liraglutide [DR:D06404]
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG03229  Combination of insulin analog and GLP-1 receptor agonist
REMARK      Therapeutic category: 3969
            ATC code: A10AE56
            Product: D11567<JP/US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
            GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     PubChem: 384585542
///
ENTRY       D11568                      Drug
NAME        Edoxaban tosylate (USAN)
FORMULA     C24H30ClN7O4S. C7H8O3S
EXACT_MASS  719.1963
MOL_WEIGHT  720.2591
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01662  Factor Xa inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: B01AF03
            Chemical structure group: DG01398
            Product (DG01398): D09546<JP/US>
EFFICACY    Antithrombotic, Factor Xa inhibitor
COMMENT     Prophylaxis of thromboembolic complications associated with atrial fibrillation, treatment and prevention of VTE
TARGET      F10 [HSA:2159] [KO:K01314]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 480449-71-6
            PubChem: 384585543
ATOM        48
            1   C1x C    14.6550  -15.1433
            2   C1y C    14.6550  -16.5390
            3   C1y C    15.9111  -17.2368
            4   C1x C    17.0975  -16.5390
            5   C1x C    17.0975  -15.1433
            6   C1y C    15.9111  -14.4454
            7   C5a C    15.9111  -13.0497
            8   O5a O    14.6550  -12.3519
            9   N1c N    17.0975  -12.3519
            10  C1a C    18.2838  -13.0497
            11  C1a C    17.0975  -10.9562
            12  N1b N    15.9111  -18.7023
            13  C5a C    17.0975  -19.3304
            14  C5a C    18.2838  -18.7023
            15  O5a O    17.0975  -20.7958
            16  N1b N    19.4701  -19.3304
            17  O5a O    18.2838  -17.2368
            18  C8y C    20.6565  -18.7023
            19  N5x N    21.8428  -19.3304
            20  C8x C    23.0292  -18.6325
            21  C8y C    23.0292  -17.2368
            22  C8x C    21.8428  -16.5390
            23  C8x C    20.6565  -17.3066
            24  X   Cl   24.2853  -16.5390
            25  N1b N    13.4687  -17.2368
            26  C5a C    12.2823  -16.6088
            27  C8y C    11.0960  -17.2368
            28  O5a O    12.2823  -15.1433
            29  N5x N     9.8399  -16.6785
            30  C8y C     8.8629  -17.7253
            31  C8y C     9.5607  -18.9117
            32  S2x S    10.9564  -18.6325
            33  C1x C     7.4672  -17.7253
            34  C1x C     6.7693  -18.9117
            35  N1y N     7.4672  -20.0980
            36  C1x C     8.8629  -20.0980
            37  C1a C     6.7693  -21.3541
            38  C8x C    27.8443  -17.1670
            39  C8x C    27.8443  -18.6325
            40  C8y C    29.0307  -19.3304
            41  C8x C    30.2868  -18.6325
            42  C8x C    30.2868  -17.1670
            43  C8y C    29.0307  -16.4692
            44  C1a C    29.0307  -20.7261
            45  S4a S    29.0307  -15.0735
            46  O1d O    30.4961  -15.0735
            47  O1d O    27.6350  -15.0735
            48  O1d O    29.0307  -13.6778
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12    3  12 1 #Down
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   14  17 2
            18   16  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26    2  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   27  32 1
            35   30  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   31  36 1
            40   35  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   40  44 1
            48   43  45 1
            49   45  46 2
            50   45  47 2
            51   45  48 1
///
ENTRY       D11569            Mixture   Drug
NAME        Bupivacaine and epinephrine;
            Vivacaine (TN);
            Marcaine (TN)
COMPONENT   Bupivacaine hydrochloride [DR:D01450], (Epinephrine [DR:D00095] | Epinephrine hydrochloride [DR:D00996] | Epinephrine bitartrate [DR:D02149])
REMARK      Product: D11569<US>
EFFICACY    Anesthetic (local, topical, dental)
DBLINKS     PubChem: 384585544
///
ENTRY       D11570                      Drug
NAME        Risedronate sodium monohydrate
FORMULA     C7H10NO7P2. Na. H2O
EXACT_MASS  322.9936
MOL_WEIGHT  323.1094
CLASS       Musculo-skeletal system agent
             DG03232  Osteoporosis agent
              DG01600  Bisphosphonate
REMARK      ATC code: M05BA07
            Chemical structure group: DG00786
            Product (DG00786): D00942<US> D03234<JP/US> D11570<US>
EFFICACY    Antiresorptive, Osteoporosis agent, Farnesylpyrophosphate synthetase inhibitor
  DISEASE   Osteoporosis [DS:H01593]
            Glucocorticoid-induced osteoporosis [DS:H01709]
            Paget's disease [DS:H00437]
COMMENT     Bisphosphonate
TARGET      FDPS [HSA:2224] [KO:K00787]
INTERACTION  
DBLINKS     CAS: 353228-19-0
            PubChem: 384585545
ATOM        19
            1   Z   Na   22.0420  -18.5799 #+
            2   C1d C    17.9448  -17.2377
            3   P1b P    19.1457  -17.8735
            4   P1b P    16.7439  -17.8735
            5   C1b C    17.9448  -15.8956
            6   C8y C    19.1457  -15.1892
            7   C8x C    20.2760  -15.8956
            8   N5x N    21.4769  -15.1892
            9   C8x C    21.4769  -13.7763
            10  C8x C    20.2760  -13.0699
            11  C8x C    19.1457  -13.7763
            12  O1c O    15.5430  -17.2377
            13  O1c O    16.7439  -19.2863
            14  O1c O    15.1898  -18.8625
            15  O1c O    20.2760  -17.2377
            16  O1c O    19.1457  -19.2863
            17  O1c O    20.2760  -18.5799 #-
            18  O1a O    17.9448  -18.6506
            19  O0  O    23.0300  -20.0200
BOND        17
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     5   6 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    4  12 2
            12    4  13 1
            13    4  14 1
            14    3  15 2
            15    3  16 1
            16    3  17 1
            17    2  18 1
///
ENTRY       D11571                      Drug
NAME        Cefdinir monohydrate;
            Cefdinir (TN)
FORMULA     C14H13N5O5S2. H2O
EXACT_MASS  413.0464
MOL_WEIGHT  413.4288
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01714  Cephalosporin skeleton group
               DG01488  Cephem
             DG01776  Third-generation cephalosporin
             DG01804  Oxyimino beta-lactam
REMARK      ATC code: J01DD15
            Chemical structure group: DG03053
            Product (DG03053): D00917<JP/US> D11571<US>
EFFICACY    Antibacterial, Cell wall biosynthesis inhibitor
  DISEASE   Pharyngitis/tonsillitis [DS:H01424]
TARGET      penicillin binding protein
INTERACTION  
DBLINKS     CAS: 213978-34-8
            PubChem: 384585546
ATOM        27
            1   C1y C    20.6574  -15.5283
            2   N1y N    20.6574  -16.8632
            3   C2y C    21.9221  -17.5659
            4   C2y C    23.1166  -16.8632
            5   C1x C    23.1166  -15.5283
            6   S2x S    21.9221  -14.8256
            7   C1y C    19.3224  -15.5283
            8   C5x C    19.3224  -16.8632
            9   N1b N    18.0577  -14.8256
            10  C5a C    16.8632  -15.5283
            11  O5a O    16.8632  -16.8632
            12  O5x O    18.0577  -17.5659
            13  C2c C    15.6688  -14.8256
            14  C2b C    24.3111  -17.5659
            15  C8y C    14.4041  -15.5283
            16  C2a C    25.5758  -16.9335
            17  C8x C    13.2799  -14.6851
            18  S2x S    12.1557  -15.4580
            19  C8y C    12.5772  -16.7930
            20  N5x N    13.9825  -16.8632
            21  N2b N    15.6688  -13.3501
            22  C6a C    21.9221  -19.0414
            23  O6a O    20.6574  -19.7440
            24  O6a O    23.1166  -19.7440
            25  N1a N    11.7341  -17.9874
            26  O1b O    16.8632  -12.6475
            27  O0  O    26.3200  -13.3700
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   19  25 1
            28   21  26 1
///
ENTRY       D11572                      Drug
NAME        Beclomethasone dipropionate monohydrate;
            Beconase aq (TN)
FORMULA     C28H37ClO7. H2O
EXACT_MASS  538.2333
MOL_WEIGHT  539.0575
CLASS       Anti-inflammatory
             DG01955  Corticosteroid
              DG02068  Glucocorticoid
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A07EA07 D07AC15 R01AD01 R03BA01
            Chemical structure group: DG00097
            Product (DG00097): D00689<JP/US> D11572<US>
EFFICACY    Anti-inflammatory, Glucocorticoid receptor agonist
  DISEASE   Allergic rhinitis [DS:H01360]
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 77011-63-3
            PubChem: 384585547
ATOM        37
            1   C1z C    20.4617  -15.7826
            2   C1z C    19.2745  -16.4111
            3   C1y C    21.6489  -16.4810
            4   C5a C    20.4617  -13.9669
            5   O7a O    21.6489  -15.0843
            6   C1y C    19.2745  -17.8078
            7   C1x C    18.0873  -15.7128
            8   C1a C    19.2745  -15.0145
            9   C1x C    21.6489  -17.8078
            10  C1a C    22.8361  -17.1095
            11  C1b C    19.2745  -13.2686
            12  O5a O    21.7187  -13.2686
            13  C7a C    23.0456  -15.0843
            14  C1y C    18.0873  -18.4364
            15  C1y C    16.9002  -16.4111
            16  O7a O    18.0873  -13.9669
            17  C1b C    23.6741  -13.8971
            18  O6a O    23.6741  -16.2715
            19  C1z C    16.9002  -17.7380
            20  C1x C    18.0873  -19.7632
            21  O1a O    15.7828  -15.7128
            22  C7a C    16.9002  -13.2686
            23  C1a C    25.0708  -13.8971
            24  C1z C    15.7130  -18.4364
            25  X   Cl   16.9002  -19.1347
            26  C1x C    16.9002  -20.4616
            27  C1b C    15.7130  -13.9669
            28  O6a O    16.9002  -11.8719
            29  C2y C    15.7130  -19.7632
            30  C2x C    14.5956  -17.7380
            31  C1a C    15.7130  -17.0397
            32  C1a C    14.5258  -13.2686
            33  C2x C    14.5956  -20.4616
            34  C2x C    13.4084  -18.4364
            35  C5x C    13.4084  -19.7632
            36  O5x O    12.2212  -20.4616
            37  O0  O    26.0400  -20.0900
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   27  32 1
            32   29  33 2
            33   30  34 2
            34   33  35 1
            35   35  36 2
            36    6   9 1
            37   15  19 1
            38   26  29 1
            39   34  35 1
///
ENTRY       D11573            Mixture   Drug
NAME        Oxycodone and ibuprofen
COMPONENT   (Oxycodone hydrochloride [DR:D00847] | Oxycodone [DR:D05312] | Oxycodone hydrochloride hydrate [DR:D05462]), (Ibuprofen [DR:D00126] | Ibuprofen piconol [DR:D01122] | Ibuprofen aluminum [DR:D04490] | Ibuprofen lysine [DR:D06606] | Ibuprofen sodium [DR:D08059] | Ibuprofen sodium [DR:D09760])
CLASS       Metabolizing enzyme substrate
             DG01638  CYP2A6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02AJ19
EFFICACY    Analgesic
COMMENT     Oxycodone is a substrate of CYP3A4 and CYP2D6.
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2A6 [HSA:1548]
INTERACTION  
DBLINKS     PubChem: 384585548
///
ENTRY       D11574            Mixture   Drug
NAME        Probenecid and colchicine;
            Col-probenecid (TN)
COMPONENT   Colchicine [DR:D00570], Probenecid [DR:D00475]
REMARK      Product: D11574<US>
EFFICACY    Gout suppressant
  DISEASE   Gout [DS:H01532]
DBLINKS     CAS: 8055-45-6
            PubChem: 384585549
///
ENTRY       D11575            Mixture   Drug
NAME        Ibuprofen and famotidine;
            Duexis (TN)
COMPONENT   Ibuprofen [DR:D00126], Famotidine [DR:D00318]
REMARK      ATC code: M01AE51
            Product: D11575<US>
EFFICACY    Anti-inflammatory, Antirheumatic
  DISEASE   Rheumatoid arthritis [DS:H00630]
            Upper gastrointestinal ulcer [DS:H01634]
DBLINKS     CAS: 1011231-26-7
            PubChem: 384585550
///
ENTRY       D11576            Mixture   Drug
NAME        Naproxen and esomeprazole magnesium;
            Vimovo (TN)
COMPONENT   Naproxen [DR:D00118], (Esomeprazole magnesium [DR:D01984] | Esomeprazole magnesium dihydrate [DR:D11114])
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: M01AE52
            Product: D11576<US>
EFFICACY    Anti-infammatory, Antirheumatic
  DISEASE   Gastric ulcer [DS:H01634]
            Rheumatoid arthritis [DS:H00630]
            Ankylosing spondylitis [DS:H01674]
            Juvenile idiopathic arthritis [DS:H01672]
COMMENT     Naproxen is a substrate of CYP2C9 and CYP1A2.
            Esomeprazole is metabolized by CYP2C19 with some contribution from CYP3A4.
METABOLISM  Enzyme: CYP2C9 [HSA:1559], CYP1A2 [HSA:1544], CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 384585551
///
ENTRY       D11577            Mixture   Drug
NAME        Sumatriptan and naproxen sodium;
            Treximet (TN)
COMPONENT   (Sumatriptan succinate [DR:D00676] | Sumatriptan [DR:D00451]), Naproxen sodium [DR:D00970]
REMARK      Product: D11577<US>
EFFICACY    Antimigraine
DBLINKS     PubChem: 384585552
///
ENTRY       D11578            Mixture   Drug
NAME        Rifampin and isoniazid
COMPONENT   (Rifampin [DR:D00211] | Rifampicin sodium [DR:D08479]), Isoniazid [DR:D00346]
REMARK      ATC code: J04AC51
EFFICACY    Antibacterial (tuberculostatic)
  DISEASE   Tuberculosis [DS:H00342]
DBLINKS     CAS: 51683-28-4
            PubChem: 384585553
///
ENTRY       D11579                      Drug
NAME        Fenofibric acid;
            Fibricor (TN)
FORMULA     C17H15ClO4
EXACT_MASS  318.0659
MOL_WEIGHT  318.7516
REMARK      Product: D11579<US>
EFFICACY    Antihyperlipidemic, Triglyceride synthesis inhibitor, Peroxisome proliferator-activated receptor (PPAR) alpha agonist
  DISEASE   Hypertriglyceridemia [DS:H01637]
            Primary hypercholesterolemia [DS:H01635]
            Mixed dyslipidemia [DS:H00156]
TARGET      NR1C1 (PPARA) [HSA:5465] [KO:K07294]
DBLINKS     CAS: 42017-89-0
            PubChem: 384585554
            PDB-CCD: F5A
ATOM        22
            1   C8y C    16.8017  -16.8717
            2   C5a C    15.6116  -17.5718
            3   C8x C    18.0618  -17.5718
            4   C8x C    16.8017  -15.4716
            5   C8y C    14.4215  -16.8717
            6   O5a O    15.6116  -18.9719
            7   C8x C    19.2519  -16.8717
            8   C8x C    18.0618  -14.7715
            9   C8x C    13.1613  -17.5718
            10  C8x C    14.4215  -15.4716
            11  C8y C    19.2519  -15.4716
            12  C8x C    11.9712  -16.8717
            13  C8x C    13.1613  -14.7715
            14  O2a O    20.4421  -14.7715
            15  C8y C    11.9712  -15.4716
            16  C1d C    21.7022  -15.4716
            17  X   Cl   10.7811  -14.7715
            18  C6a C    22.8923  -14.7715
            19  O6a O    24.0824  -15.4716
            20  O6a O    22.8923  -13.3713
            21  C1a C    21.0021  -16.6617
            22  C1a C    22.4023  -16.6617
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20    8  11 1
            21   13  15 1
            22   16  21 1
            23   16  22 1
///
ENTRY       D11580                      Drug
NAME        Perindopril arginine
FORMULA     C19H32N2O5. C6H14N4O2
EXACT_MASS  542.3428
MOL_WEIGHT  542.6687
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
              DG01501  Angiotensin-converting enzyme inhibitor
             DG03231  Antihypertensive
              DG01501  Angiotensin-converting enzyme inhibitor
REMARK      ATC code: C09AA04
            Chemical structure group: DG00337
            Product (DG00337): D00624<JP/US>
            Product (mixture): D11581<US>
EFFICACY    Antihypertensive, Angiotensin-converting enzyme inhibitor
TARGET      ACE (CD143) [HSA:1636] [KO:K01283]
INTERACTION  
DBLINKS     CAS: 612548-45-5
            PubChem: 384585555
ATOM        38
            1   N1y N    20.8872  -17.1724
            2   C1y C    22.2190  -17.7331
            3   C1y C    21.0975  -15.7706
            4   C5a C    19.6957  -17.8733
            5   C1y C    23.1302  -16.6818
            6   C1x C    22.6395  -19.0649
            7   C1x C    22.4293  -15.4201
            8   C6a C    21.0274  -14.3687
            9   C1c C    18.5041  -17.1724
            10  O5a O    19.6957  -19.2751
            11  C1x C    24.5320  -16.9621
            12  C1x C    23.9713  -19.3452
            13  O6a O    22.2891  -13.6678
            14  O6a O    19.8359  -13.7379
            15  N1b N    17.2425  -17.8733
            16  C1a C    18.5041  -15.7706
            17  C1x C    24.9525  -18.2939
            18  C1c C    16.0509  -17.1724
            19  C7a C    16.0509  -15.7706
            20  C1b C    14.8594  -17.8733
            21  O7a O    17.2425  -15.0697
            22  O6a O    14.8594  -15.0697
            23  C1b C    13.5977  -17.1724
            24  C1b C    17.2425  -13.7379
            25  C1a C    12.4062  -17.8733
            26  C1a C    16.0509  -13.0370
            27  C1b C    30.5942  -16.4538
            28  C1b C    31.8545  -17.1540
            29  C1c C    29.4039  -17.0840
            30  C1b C    33.0448  -16.4538
            31  C6a C    28.2136  -16.3838
            32  N1a N    29.4039  -18.4843
            33  N1b N    34.2350  -17.1540
            34  O6a O    27.0233  -17.0140
            35  O6a O    28.2136  -14.9835
            36  C2c C    35.4953  -16.5238
            37  N1a N    36.7557  -17.2240
            38  N2a N    35.4953  -15.0535
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
            28   27  28 1
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1
            34   31  34 1
            35   31  35 2
            36   33  36 1
            37   36  37 1
            38   36  38 2
///
ENTRY       D11581            Mixture   Drug
NAME        Perindopril and amlodipine;
            Prestalia (TN)
COMPONENT   (Perindopril arginine [DR:D11580] | Perindopril [DR:D03753] | Perindopril erbumine [DR:D00624]), (Amlodipine besylate [DR:D00615] | Amlodipine [DR:D07450] | Amlodipine maleate [DR:D02914])
CLASS       Cardiovascular agent
             DG01925  Renin-angiotensin system inhibitor
             DG03231  Antihypertensive
REMARK      ATC code: C09BB04
            Product: D11581<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
INTERACTION  
DBLINKS     PubChem: 384585556
///
ENTRY       D11582            Mixture   Drug
NAME        Ciprofloxacin hydrochloride and hydrocortisone;
            Cipro hc (TN)
COMPONENT   Ciprofloxacin hydrochloride [DR:D02216], Hydrocortisone [DR:D00088]
REMARK      ATC code: D07CA01
            Product: D11582<US>
EFFICACY    Antibacterial, Anti-inflammatory
COMMENT     Treatment of acute otitis externa
DBLINKS     PubChem: 384585557
///
ENTRY       D11583                      Drug
NAME        Difenoxin hydrochloride
FORMULA     C28H28N2O2. HCl
EXACT_MASS  460.1918
MOL_WEIGHT  460.9951
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01563  mu-Opioid receptor agonist
REMARK      ATC code: A07DA04
            Chemical structure group: DG03054
            Product (mixture): D02128<US>
EFFICACY    Antidiarrheal, Antiperistaltic, Opioid receptor agonist
TARGET      OPRM1 [HSA:4988] [KO:K04215]
DBLINKS     CAS: 35607-36-4
            PubChem: 384585558
ATOM        33
            1   C1d C    18.6053  -19.3074
            2   C8y C    17.4820  -20.0095
            3   C8y C    19.7989  -20.0095
            4   C1b C    18.6053  -17.9735
            5   C3b C    17.1310  -18.4649
            6   C8x C    17.4820  -21.3434
            7   C8x C    16.2885  -19.3074
            8   C8x C    19.7989  -21.3434
            9   C8x C    20.9924  -19.3074
            10  C1b C    19.7287  -17.2714
            11  N3a N    15.5864  -17.6224
            12  C8x C    16.2885  -22.0455
            13  C8x C    15.0949  -20.0095
            14  C8x C    20.9924  -22.0455
            15  C8x C    22.1859  -20.0095
            16  N1y N    19.7287  -15.8672
            17  C8x C    15.0949  -21.3434
            18  C8x C    22.1859  -21.3434
            19  C1x C    20.9222  -15.2353
            20  C1x C    18.6053  -15.2353
            21  C1x C    20.9222  -13.8312
            22  C1x C    18.6053  -13.8312
            23  C1z C    19.7287  -13.1993
            24  C6a C    20.9924  -12.4270
            25  C8y C    18.5351  -12.4270
            26  C8x C    18.5351  -11.0229
            27  C8x C    17.2714  -10.3208
            28  C8x C    16.0778  -11.0229
            29  C8x C    16.0778  -12.4270
            30  C8x C    17.2714  -13.1993
            31  O6a O    22.1859  -13.1993
            32  O6a O    20.9924  -11.0229
            33  X   Cl   22.9600  -17.7100
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   24  31 1
            35   24  32 2
///
ENTRY       D11584            Mixture   Drug
NAME        Budesonide, glycopyrronium bromide and formoterol fumarate;
            Budesonide, glycopyrrolate and formoterol fumarate;
            Breztri (TN)
COMPONENT   Budesonide [DR:D00246], Glycopyrrolate [DR:D00540], (Formoterol fumarate hydrate [DR:D05277] | Formoterol fumarate [DR:D01373])
REMARK      Therapeutic category: 2290
            ATC code: R03AL11
            Product: D11584<JP/US>
EFFICACY    Bronchodilator
INTERACTION  
DBLINKS     PubChem: 384585559
///
ENTRY       D11585                      Drug
NAME        Terazosin hydrochloride anhydrous
FORMULA     C19H25N5O4. HCl
EXACT_MASS  423.1673
MOL_WEIGHT  423.8938
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01465  alpha-Adrenergic receptor antagonist
               DG01457  alpha1-Adrenergic receptor antagonist
             DG03231  Antihypertensive
REMARK      ATC code: G04CA03
            Chemical structure group: DG00491
            Product (DG00491): D00610<JP/US> D11585<US>
EFFICACY    Antidysuria, Antihypertensive, alpha1-Adrenergic receptor antagonist
  DISEASE   Hypertension [DS:H01633]
COMMENT     Prazosin derivative
TARGET      ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
INTERACTION  
DBLINKS     CAS: 63074-08-8
            PubChem: 405226452
ATOM        29
            1   C8y C    18.0600  -17.9200
            2   C8y C    18.0600  -16.5200
            3   C8x C    19.2500  -18.6200
            4   C8y C    16.8700  -18.6200
            5   N5x N    16.8700  -15.8200
            6   C8x C    19.2500  -15.8200
            7   C8y C    20.5100  -17.9200
            8   N5x N    15.6100  -17.9200
            9   N1a N    16.8700  -20.0200
            10  C8y C    15.6100  -16.5200
            11  C8y C    20.5100  -16.5200
            12  O2a O    21.7000  -18.6200
            13  N1y N    14.4200  -15.8200
            14  O2a O    21.7000  -15.8200
            15  C1a C    22.8900  -17.9200
            16  C1x C    14.4200  -14.4200
            17  C1x C    13.2300  -16.5200
            18  C1a C    22.8900  -16.5200
            19  C1x C    13.2300  -13.7200
            20  C1x C    11.9700  -15.8200
            21  N1y N    11.9700  -14.4200
            22  C5a C    10.7800  -13.7200
            23  C1y C     9.5900  -14.4200
            24  O5a O    10.7800  -12.3200
            25  C1x C     9.5900  -15.8200
            26  O2x O     8.2600  -14.0000
            27  C1x C     7.4200  -15.1200
            28  C1x C     8.2600  -16.2400
            29  X   Cl   23.4500  -12.2500
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    7  11 1
            22    8  10 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   25  28 1
///
ENTRY       D11586            Mixture   Drug
NAME        Carisoprodol and aspirin
COMPONENT   Carisoprodol [DR:D00768], Aspirin [DR:D00109]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
EFFICACY    Analgesic
COMMENT     Carisoprodol is a substrate of CYP2C19.
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     PubChem: 405226453
///
ENTRY       D11587            Mixture   Drug
NAME        Carisoprodol, aspirin and codeine phosphate
COMPONENT   Carisoprodol [DR:D00768], Aspirin [DR:D00109], Codeine phosphate [DR:D02101]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
EFFICACY    Analgesic
COMMENT     Carisoprodol is a substrate of CYP2C19.
METABOLISM  Enzyme: CYP2C19 [HSA:1557]
INTERACTION  
DBLINKS     PubChem: 405226454
///
ENTRY       D11588                      Drug
NAME        Lorecivivint (USAN/INN);
            Adavivint
FORMULA     C29H24FN7O
EXACT_MASS  505.2026
MOL_WEIGHT  505.5456
EFFICACY    Anti-inflammatory, Antirheumatic, Wnt signalling pathway inhibitor
COMMENT     Treatment of osteoarthritis
TARGET      CLK2 [HSA:1196] [KO:K08823]
            DYRK1A [HSA:1859] [KO:K08825]
DBLINKS     CAS: 1467093-03-3
            PubChem: 405226455
ATOM        38
            1   C8y C    19.2500  -13.7200
            2   N4x N    19.2500  -15.1200
            3   C8y C    20.5815  -15.5526
            4   N5x N    21.4044  -14.4200
            5   C8y C    20.5815  -13.2874
            6   C8x C    20.8726  -11.9180
            7   N5x N    19.8322  -10.9812
            8   C8x C    18.5007  -11.4138
            9   C8y C    18.2096  -12.7832
            10  C8y C    16.8617  -13.2209
            11  C8x C    15.8306  -12.2921
            12  C8x C    14.4990  -12.7245
            13  C8x C    14.2077  -14.0939
            14  C8y C    15.2388  -15.0226
            15  C8x C    16.5703  -14.5902
            16  X   F    14.9424  -16.4135
            17  C8y C    21.0103  -16.8722
            18  N5x N    20.1850  -18.0083
            19  N4x N    21.0104  -19.1443
            20  C8y C    22.3458  -18.7103
            21  C8y C    22.3458  -17.3061
            22  C8x C    23.5583  -19.4103
            23  C8x C    24.7707  -18.7102
            24  C8y C    24.7707  -17.3060
            25  C8x C    23.5582  -16.6061
            26  C8y C    25.9970  -16.5980
            27  C8x C    27.1856  -17.2845
            28  C8y C    28.3981  -16.5846
            29  C8x C    28.3983  -15.1846
            30  N5x N    27.2097  -14.4982
            31  C8x C    25.9972  -15.1980
            32  N1b N    29.6292  -17.2957
            33  C5a C    30.8297  -16.6027
            34  C1b C    32.0142  -17.2869
            35  O5a O    30.8301  -15.1903
            36  C1c C    33.2071  -16.5982
            37  C1a C    34.3956  -17.2846
            38  C1a C    33.2074  -15.1903
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 2
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   14  16 1
            19    3  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   20  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   21  25 2
            30   24  26 1
            31   26  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   30  31 2
            36   26  31 1
            37   28  32 1
            38   32  33 1
            39   33  34 1
            40   33  35 2
            41   34  36 1
            42   36  37 1
            43   36  38 1
///
ENTRY       D11589                      Drug
NAME        Infigratinib (USAN/INN)
FORMULA     C26H31Cl2N7O3
EXACT_MASS  559.1865
MOL_WEIGHT  560.4754
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03208  FGFR inhibitor
REMARK      ATC code: L01EN03
            Chemical structure group: DG03062
            Product (DG03062): D11611<US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor
TARGET      FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR2 (CD332) [HSA:2263] [KO:K05093]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
INTERACTION  
DBLINKS     CAS: 872511-34-7
            PubChem: 405226456
            PDB-CCD: 07J
ATOM        38
            1   N1y N     5.3900  -15.8900
            2   C1x C     5.3900  -17.2900
            3   C1x C     6.6024  -17.9900
            4   N1y N     7.8149  -17.2900
            5   C1x C     7.8149  -15.8900
            6   C1x C     6.6024  -15.1900
            7   C1b C     4.1776  -15.1900
            8   C1a C     2.9821  -15.8804
            9   C8y C     9.0460  -18.0010
            10  C8x C     9.0457  -19.3899
            11  C8x C    10.2580  -20.0902
            12  C8y C    11.4706  -19.3905
            13  C8x C    11.4709  -18.0016
            14  C8x C    10.2586  -17.3013
            15  N1b N    12.6897  -20.0947
            16  C8y C    13.8894  -19.4023
            17  C8x C    15.0743  -20.0867
            18  C8y C    16.2869  -19.3870
            19  N5x N    16.2872  -17.9870
            20  C8x C    15.1023  -17.3025
            21  N5x N    13.8897  -18.0023
            22  N1c N    17.5177  -20.0981
            23  C5a C    18.7204  -19.4041
            24  C1a C    17.5173  -21.4899
            25  N1b N    19.9038  -20.0877
            26  O5a O    18.7211  -17.9903
            27  C8y C    21.0975  -19.3988
            28  C8y C    22.2853  -20.0850
            29  C8y C    23.4979  -19.3853
            30  C8x C    23.4983  -17.9853
            31  C8y C    22.3104  -17.2991
            32  C8y C    21.0978  -17.9988
            33  X   Cl   22.2851  -21.4898
            34  O2a O    22.3106  -15.8901
            35  C1a C    23.5377  -15.1818
            36  O2a O    24.7287  -20.0964
            37  C1a C    25.9300  -19.4032
            38  X   Cl   19.8610  -17.2841
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   23  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   28  33 1
            37   31  34 1
            38   34  35 1
            39   29  36 1
            40   36  37 1
            41   32  38 1
///
ENTRY       D11590                      Drug
NAME        Soticlestat (USAN)
FORMULA     C23H23N3O2
EXACT_MASS  373.179
MOL_WEIGHT  373.4476
EFFICACY    Antiepileptic, Cholesterol 24-hydroxylase inhibitor
COMMENT     Treatment of rare pediatric epilepsies
TARGET      CYP46A1 [HSA:10858] [KO:K07440]
DBLINKS     CAS: 1429505-03-2
            PubChem: 405226457
            PDB-CCD: YBS
ATOM        28
            1   N5x N     7.2100  -18.5500
            2   C8x C     7.2100  -19.9500
            3   C8x C     8.4224  -20.6500
            4   C8x C     9.6349  -19.9500
            5   C8y C     9.6349  -18.5500
            6   C8y C     8.4224  -17.8500
            7   C8y C     8.4224  -16.4502
            8   C8x C     9.6180  -15.7597
            9   C8x C     9.6178  -14.3597
            10  N5x N     8.4053  -13.6599
            11  C8x C     7.2098  -14.3503
            12  C8x C     7.2099  -15.7503
            13  C5a C    10.8660  -17.8390
            14  N1y N    12.0712  -18.5347
            15  O5a O    10.8657  -16.4501
            16  C1x C    12.0716  -19.9496
            17  C1x C    13.2842  -20.6493
            18  C1z C    14.4965  -19.9489
            19  C1x C    14.4960  -18.5339
            20  C1x C    13.2834  -17.8343
            21  C1b C    15.7047  -20.6460
            22  C8y C    16.8966  -19.9573
            23  C8x C    18.0861  -20.6436
            24  C8x C    19.2984  -19.9432
            25  C8x C    19.2979  -18.5432
            26  C8x C    18.1084  -17.8569
            27  C8x C    16.8962  -18.5573
            28  O1a O    15.7089  -19.2489
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   14  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
///
ENTRY       D11591                      Drug
NAME        Durlobactam (USAN/INN)
FORMULA     C8H11N3O6S
EXACT_MASS  277.0369
MOL_WEIGHT  277.2544
REMARK      Chemical structure group: DG03057
EFFICACY    Antibacterial, beta-Lactamase inhibitor
TARGET      beta-lactamases
DBLINKS     CAS: 1467829-71-5
            PubChem: 405226458
ATOM        18
            1   C5x C    17.2422  -15.2092
            2   N1y N    18.4817  -14.5670
            3   C1y C    19.7643  -15.1295
            4   C2y C    20.1200  -16.4734
            5   N1y N    16.9775  -16.5931
            6   C2x C    19.2916  -17.6051
            7   C1y C    17.8910  -17.6545
            8   C1x C    18.4510  -16.2321
            9   O5x O    16.1829  -14.2939
            10  O2a O    15.6551  -17.0529
            11  S4a S    14.6234  -16.1615
            12  O1d O    13.6335  -15.1716
            13  O1d O    15.6134  -15.1716
            14  O1d O    13.6335  -17.1515
            15  C1a C    21.4625  -16.7264
            16  C5a C    20.9660  -14.4441
            17  N1a N    22.1484  -15.1319
            18  O5a O    20.9711  -13.0226
BOND        19
            1     3   4 1
            2     1   5 1
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1 #Down
            9     2   8 1 #Down
            10    1   9 2
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 2
            15   11  14 1
            16    4  15 1
            17    3  16 1 #Down
            18   16  17 1
            19   16  18 2
///
ENTRY       D11592                      Drug
NAME        Durlobactam sodium (USAN)
FORMULA     C8H10N3O6S. Na
EXACT_MASS  299.0188
MOL_WEIGHT  299.2363
REMARK      Chemical structure group: DG03057
EFFICACY    Antibacterial, beta-Lactamase inhibitor
DBLINKS     CAS: 1467157-21-6
            PubChem: 405226459
ATOM        19
            1   C5x C    18.0334  -16.0689
            2   N1y N    19.2263  -15.4374
            3   C1y C    20.4894  -15.9987
            4   C2y C    20.8402  -17.3319
            5   N1y N    17.7528  -17.4021
            6   C2x C    20.0684  -18.4546
            7   C1y C    18.6650  -18.4546
            8   C1x C    19.2263  -17.0513
            9   O5x O    16.9809  -15.1567
            10  O2a O    16.4196  -17.8933
            11  S4a S    15.4372  -16.9811
            12  O1d O    14.4548  -15.9987
            13  O1d O    16.4196  -15.9987
            14  O1d O    14.2448  -18.2434 #-
            15  C1a C    22.1734  -17.5424
            16  C5a C    21.6822  -15.2970
            17  N1a N    22.8751  -15.9987
            18  O5a O    21.6822  -13.8936
            19  Z   Na   12.1100  -18.1300 #+
BOND        19
            1     3   4 1
            2     1   5 1
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 1 #Down
            9     2   8 1 #Down
            10    1   9 2
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 2
            15   11  14 1
            16    4  15 1
            17    3  16 1 #Down
            18   16  17 1
            19   16  18 2
///
ENTRY       D11593                      Drug
NAME        Etigilimab (USAN/INN)
FORMULA     C6452H9966N1714O2012S40
EXACT_MASS  144929.9042
MOL_WEIGHT  145019.043
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCAVSGYSIT SDYAWNWIRQ PPGKGLEWIG YISYSGSTSY
            NPSLRSRVTI SRDTSKNQFF LKLSSVTAAD TAVYYCARRQ VGLGFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVS TAVAWYQQKP GKAPKLLIYS ASYRYTGVPS
            RFSGSGSGTD FTFTISSLQP EDIATYYCQQ HYSTPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSNTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-TIGIT receptor antibody
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      TIGIT [HSA:201633] [KO:K16350]
DBLINKS     CAS: 2044984-83-8
            PubChem: 405226460
///
ENTRY       D11594                      Drug
NAME        Belantamab (USAN/INN)
FORMULA     C6484H10008N1728O2030S44
EXACT_MASS  145968.0726
MOL_WEIGHT  146058.0619
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS NYWMHWVRQA PGQGLEWMGA TYRGHSDTYY
            NQKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYCARGA IYDGYDVLDN WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCSASQDIS NYLNWYQQKP GKAPKLLIYY TSNLHSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YRKLPWTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-TNFRSF17 antibody
COMMENT     Monoclonal antibody
            Treatment of multiple myeloma
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
DBLINKS     PubChem: 405226461
///
ENTRY       D11595                      Drug
NAME        Belantamab mafodotin (USAN);
            Belantamab mafodotin (genetical recombination) (JAN);
            Belantamab mafodotin-blmf;
            Blenrep (TN)
FORMULA     C6484H10008N1728O2030S44. (C49H66N6O11)4
EXACT_MASS  149625.9884
MOL_WEIGHT  149718.3897
REMARK      ATC code: L01FX15
            Product: D11595<US>
EFFICACY    Antineoplastic
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Antibody-drug conjugate
            Treatment of multiple myeloma
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
INTERACTION  
DBLINKS     PubChem: 405226462
///
ENTRY       D11596                      Drug
NAME        Lanraplenib (USAN/INN)
FORMULA     C23H25N9O
EXACT_MASS  443.2182
MOL_WEIGHT  443.5043
REMARK      Chemical structure group: DG03069
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammatory diseases
DBLINKS     CAS: 1800046-95-0
            PubChem: 405226463
            PDB-CCD: R6D
ATOM        33
            1   C8y C    15.5780  -21.6872
            2   C8x C    16.7828  -22.4003
            3   N4y N    18.0028  -21.7135
            4   C8y C    18.0180  -20.3136
            5   C8y C    16.8132  -19.6005
            6   N5x N    15.5932  -20.2873
            7   C8x C    19.3295  -22.1606
            8   C8x C    20.1646  -21.0369
            9   N5x N    19.3541  -19.8955
            10  N1b N    16.8284  -18.1789
            11  C8y C    18.0409  -17.4962
            12  C8y C    14.3581  -22.3741
            13  N5x N    13.1535  -21.6610
            14  C8y C    11.9335  -22.3478
            15  C8x C    11.9183  -23.7478
            16  N5x N    13.1230  -24.4608
            17  C8x C    14.3429  -23.7740
            18  N1a N    10.7288  -21.6348
            19  C8x C    19.2588  -18.2165
            20  C8x C    20.4786  -17.5293
            21  C8y C    20.4933  -16.1294
            22  C8x C    19.2755  -15.4091
            23  C8x C    18.0557  -16.0962
            24  N1y N    21.7087  -15.4447
            25  C1x C    22.9169  -16.1593
            26  C1x C    24.1366  -15.4721
            27  N1y N    24.1513  -14.0722
            28  C1x C    22.9431  -13.3576
            29  C1x C    21.7234  -14.0448
            30  C1y C    25.3715  -13.3847
            31  C1x C    26.7151  -13.7600
            32  O2x O    27.0903  -12.4164
            33  C1x C    25.7467  -12.0412
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11    5  10 1
            12   10  11 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   14  18 1
            21   11  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   11  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   30  33 1
///
ENTRY       D11597                      Drug
NAME        Ravagalimab (USAN/INN)
FORMULA     C6482H10014N1734O2024S42
EXACT_MASS  145874.2244
MOL_WEIGHT  145964.002
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS DYGMNWVRQA PGKGLEWIAY ISSGRGNIYY
            ADTVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARSW GYFDVWGQGT TVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PEAAGGPSVF
            LFPPKPKDQL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVLHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NRGNQKNYLT WFQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQNDYTY PLTFGQGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L220, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'220, H'260-H'320, H'366-H'424, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-CD40 antibody
COMMENT     Monoclonal antibody
            Treatment of inflammatory and autoimmune diseases
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 2050816-56-1
            PubChem: 405226464
///
ENTRY       D11598                      Drug
NAME        Romilkimab (USAN/INN)
FORMULA     C8754H13464N2332O2788S60
EXACT_MASS  197784.671
MOL_WEIGHT  197906.4236
SEQUENCE    (Heavy chain)
            EVQLKESGPG LVAPGGSLSI TCTVSGFSLT DSSINWVRQP PGKGLEWLGM IWGDGRIDYA
            DALKSRLSIS KDSSKSQVFL EMTSLRTDDT ATYYCARDGY FPYAMDFWGQ GTSVTVSSGG
            GGSGGGGSQV QLQQSGPELV KPGASVKISC KASGYSFTSY WIHWIKQRPG QGLEWIGMID
            PSDGETRLNQ RFQGRATLTV DESTSTAYMQ LRSPTSEDSA VYYCTRLKEY GNYDSFYFDV
            WGAGTLVTVS SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG
            VHTFPAVLQS SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC
            PAPEFEGGPS VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT
            KPREEQFNST YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY
            TLPPSQEEMT KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR
            LTVDKSRWQE GNVFSCSVMH EALHNHYTQK SLSLSLG
            (Light chain)
            DIVLTQSPAS LAVSLGQRAT ISCRASESVD SYGQSYMHWY QQKAGQPPKL LIYLASNLES
            GVPARFSGSG SRTDFTLTID PVQAEDAATY YCQQNAEDSR TFGGGTKLEI KGGGGSGGGG
            SDIQMTQSPA SLSVSVGDTI TLTCHASQNI DVWLSWFQQK PGNIPKLLIY KASNLHTGVP
            SRFSGSGSGT GFTLTISSLQ PEDIATYYCQ QAHSYPFTFG GGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H95, H150-H224, H265-H278, H334-L335, H357-H'357, H360-H'360, H392-H452, H498-H556, H'22-H'95, H'150-H'224, H'265-H'278, H'334-L'335, H'392-H'452, H'498-H'556, L23-L92, L144-L209, L255-L315, L'23-L'92, L'144-L'209, L'255-L'315)
  TYPE      Peptide
EFFICACY    Anti-inflammatory disease, Anti-IL-13 antibody
COMMENT     Monoclonal antibody
            Treatment of patients with systemic sclerosis
TARGET      IL13 [HSA:3596] [KO:K05435]
DBLINKS     CAS: 1399584-78-1
            PubChem: 405226465
///
ENTRY       D11599                      Drug
NAME        Zotiraciclib (USAN)
FORMULA     C23H24N4O
EXACT_MASS  372.195
MOL_WEIGHT  372.4629
CLASS       Antineoplastic
             DG03138  CDK inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03058
EFFICACY    Antineoplastic
COMMENT     Treatment of solid and hematologic tumors
TARGET      CDK1 [HSA:983] [KO:K02087]
            CDK2 [HSA:1017] [KO:K02206]
            CDK7 [HSA:1022] [KO:K02202]
            CDK9 [HSA:1025] [KO:K02211]
            JAK2 [HSA:3717] [KO:K04447]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
INTERACTION  
DBLINKS     CAS: 1204918-72-8
            PubChem: 405226466
ATOM        28
            1   C8y C    17.5000  -17.9200
            2   C8x C    17.5000  -19.3200
            3   C8x C    18.7124  -20.0200
            4   C8x C    19.9249  -19.3200
            5   C8y C    19.9249  -17.9200
            6   C8x C    18.7124  -17.2200
            7   N2x N    21.1560  -17.2090
            8   C8y C    21.1560  -15.8090
            9   N5x N    22.3517  -15.1187
            10  C8x C    22.3517  -13.7187
            11  C8x C    21.1393  -13.0187
            12  C8y C    19.9436  -13.7090
            13  N4x N    19.9436  -15.1090
            14  C8y C    18.7407  -13.0145
            15  C8x C    18.7408  -11.6201
            16  C8x C    17.5284  -10.9201
            17  C8x C    16.3159  -11.6200
            18  C8y C    16.3158  -13.0144
            19  C8x C    17.5282  -13.7144
            20  O2x O    15.0965  -13.7182
            21  C1x C    13.9026  -13.0286
            22  C1x C    12.7144  -13.7145
            23  C2x C    12.7144  -15.1145
            24  C2x C    13.9484  -15.8270
            25  C1x C    13.9484  -17.2270
            26  N1y N    15.1440  -17.9172
            27  C1x C    16.3371  -17.2282
            28  C1a C    15.1442  -19.3198
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 1
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27   1 1
            31   26  28 1
///
ENTRY       D11600                      Drug
NAME        Zotiraciclib citrate (USAN)
FORMULA     C23H24N4O. C6H8O7
EXACT_MASS  564.222
MOL_WEIGHT  564.5864
CLASS       Antineoplastic
             DG03138  CDK inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03058
EFFICACY    Antineoplastic
TARGET      CDK1 [HSA:983] [KO:K02087]
            CDK2 [HSA:1017] [KO:K02206]
            CDK7 [HSA:1022] [KO:K02202]
            CDK9 [HSA:1025] [KO:K02211]
            JAK2 [HSA:3717] [KO:K04447]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
INTERACTION  
DBLINKS     CAS: 1204918-73-9
            PubChem: 405226467
ATOM        41
            1   C8y C    18.6375  -18.6375
            2   C8x C    18.6375  -20.0388
            3   C8x C    19.8286  -20.7395
            4   C8x C    21.0898  -20.0388
            5   C8y C    21.0898  -18.6375
            6   C8x C    19.8286  -17.9368
            7   N2x N    22.2809  -17.9368
            8   C8y C    22.2809  -16.5355
            9   N5x N    23.4720  -15.8349
            10  C8x C    23.4720  -14.4335
            11  C8x C    22.2809  -13.7329
            12  C8y C    21.0898  -14.3635
            13  N4x N    21.0898  -15.8349
            14  C8y C    19.8987  -13.7329
            15  C8x C    19.8987  -12.3316
            16  C8x C    18.6375  -11.6309
            17  C8x C    17.4464  -12.3316
            18  C8y C    17.4464  -13.7329
            19  C8x C    18.6375  -14.4335
            20  O2x O    16.1852  -14.4335
            21  C1x C    14.9941  -13.7329
            22  C1x C    13.8029  -14.4335
            23  C2x C    13.8029  -15.8349
            24  C2x C    15.0641  -16.5355
            25  C1x C    15.0641  -17.9368
            26  N1y N    16.2552  -18.6375
            27  C1x C    17.4464  -17.9368
            28  C1a C    16.2552  -20.0388
            29  C1d C    29.1421  -16.1751
            30  C1b C    28.0130  -16.8808
            31  C1b C    30.3417  -16.8808
            32  C6a C    29.8477  -15.0461
            33  O1a O    28.4364  -15.0461
            34  C6a C    26.8134  -16.2457
            35  C6a C    30.3417  -18.2920
            36  O6a O    29.1421  -13.8465
            37  O6a O    31.3296  -15.0461
            38  O6a O    25.5433  -16.9513
            39  O6a O    26.8134  -14.9049
            40  O6a O    31.6824  -19.0683
            41  O6a O    29.1421  -19.0683
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 1
            15   12  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27   1 1
            31   26  28 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   29  33 1
            36   30  34 1
            37   31  35 1
            38   32  36 1
            39   32  37 2
            40   34  38 1
            41   34  39 2
            42   35  40 1
            43   35  41 2
///
ENTRY       D11601                      Drug
NAME        Tafasitamab (USAN/INN);
            Tafasitamab-cxix;
            Monjuvi (TN);
            Minjuvi (TN)
FORMULA     C6550H10092N1724O2048S52
EXACT_MASS  147332.4026
MOL_WEIGHT  147423.9175
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLKL SCAASGYTFT SYVMHWVRQA PGKGLEWIGY INPYNDGTKY
            NEKFQGRVTI SSDKSISTAY MELSSLRSED TAMYYCARGT YYYGTRVFDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPDVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVQFN WYVDGVEVHN AKTKPREEQF
            NSTFRVVSVL TVVHQDWLNG KEYKCKVSNK ALPAPEEKTI SKTKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP MLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIVMTQSPAT LSLSPGERAT LSCRSSKSLQ NVNGNTYLYW FQQKPGQSPQ LLIYRMSNLN
            SGVPDRFSGS GSGTEFTLTI SSLEPEDFAV YYCMQHLEYP ITFGAGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L219, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'219, H'265-H'325, H'371-H'429, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
REMARK      ATC code: L01FX12
            Product: D11601<US>
EFFICACY    Antineoplastic, Anti-CD19 antibody
  DISEASE   Diffuse large B-cell lymphoma (CD19-directed) [DS:H02434]
COMMENT     Monoclonal antibody
            Treatment of CD19-positive hematologic malignancies
TARGET      CD19 [HSA:930] [KO:K06465]
INTERACTION  
DBLINKS     CAS: 1422527-84-1
            PubChem: 405226468
///
ENTRY       D11602                      Drug
NAME        Resmetirom (USAN/INN)
FORMULA     C17H12Cl2N6O4
EXACT_MASS  434.0297
MOL_WEIGHT  435.221
EFFICACY    Antidyslipidemia, Thyroid hormone receptor beta agonist
COMMENT     Treatment of non-alcoholic steatohepatitis (NASH) and hypercholesterolemia/dyslipidemia
TARGET      NR1A2 (THRB) [HSA:7068] [KO:K08362]
DBLINKS     CAS: 920509-32-6
            PubChem: 405226469
ATOM        29
            1   C8y C    10.8500  -16.9400
            2   C8y C    10.8500  -15.5400
            3   C8x C    12.0400  -14.8400
            4   C8y C    13.3000  -15.5400
            5   N5x N    13.3000  -16.9400
            6   N4x N    12.0400  -17.6400
            7   O2a O    14.4900  -14.8400
            8   C8y C    15.6800  -15.5400
            9   C8y C    16.8700  -14.8400
            10  C8x C    18.1300  -15.5400
            11  C8y C    18.1300  -16.9400
            12  C8x C    16.9400  -17.6400
            13  C8y C    15.6800  -16.9400
            14  N4y N    19.3200  -17.6400
            15  N5x N    20.5100  -16.9400
            16  C8y C    21.7700  -17.6400
            17  C8y C    21.7700  -19.0400
            18  N4x N    20.5800  -19.7400
            19  C8y C    19.3200  -19.0400
            20  O5x O    22.9600  -19.7400
            21  O5x O    18.1300  -19.7400
            22  O5x O     9.6600  -17.6400
            23  C1c C     9.6600  -14.8400
            24  C1a C     8.4700  -15.5400
            25  C1a C     9.6600  -13.4400
            26  X   Cl   14.4900  -17.6400
            27  X   Cl   16.8700  -13.4400
            28  C3b C    22.9600  -16.9400
            29  N3a N    24.2200  -16.2400
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 2
            23   19  21 2
            24    1  22 2
            25    2  23 1
            26   23  24 1
            27   23  25 1
            28   13  26 1
            29    9  27 1
            30   16  28 1
            31   28  29 3
///
ENTRY       D11603                      Drug
NAME        Leriglitazone (USAN/INN);
            1-Hydroxypioglitazone
FORMULA     C19H20N2O4S
EXACT_MASS  372.1144
MOL_WEIGHT  372.4381
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
REMARK      Chemical structure group: DG03060
EFFICACY    Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Treatment of X-linked adrenoleukodystrophy
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 146062-44-4
            PubChem: 405226470
ATOM        26
            1   C1y C    24.1232  -15.3821
            2   C1b C    22.9346  -14.6829
            3   C5x C    24.1232  -16.7805
            4   S2x S    25.4517  -14.9626
            5   C8y C    21.7460  -15.3821
            6   N1x N    25.4517  -17.2000
            7   O5x O    23.0045  -17.6195
            8   C5x C    26.2907  -16.0813
            9   C8x C    20.4875  -14.6829
            10  C8x C    21.7460  -16.7805
            11  O5x O    27.6891  -16.0813
            12  C8x C    19.2989  -15.3821
            13  C8x C    20.4875  -17.4797
            14  C8y C    19.2989  -16.7805
            15  O2a O    18.1102  -17.4797
            16  C1b C    16.8517  -16.7805
            17  C1b C    15.6631  -17.4797
            18  C8y C    14.4745  -16.7805
            19  C8x C    14.4745  -15.3821
            20  N5x N    13.2159  -17.4797
            21  C8x C    13.2159  -14.6829
            22  C8x C    12.0273  -16.7805
            23  C8y C    12.0273  -15.3821
            24  C1c C    10.8387  -14.6829
            25  C1a C     9.5802  -15.3821
            26  O1a O    10.8559  -13.3000
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   8 1
            26   13  14 1
            27   22  23 1
            28   24  26 1
///
ENTRY       D11604                      Drug
NAME        Leriglitazone hydrochloride (USAN)
FORMULA     C19H20N2O4S. HCl
EXACT_MASS  408.0911
MOL_WEIGHT  408.899
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
REMARK      Chemical structure group: DG03060
EFFICACY    Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Treatment of X-linked adrenoleukodystrophy
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     PubChem: 405226471
ATOM        27
            1   C1y C    24.1229  -16.0820
            2   C1b C    22.9343  -15.3827
            3   C5x C    24.1229  -17.4804
            4   S2x S    25.4515  -15.6624
            5   C8y C    21.7456  -16.0820
            6   N1x N    25.4515  -17.8999
            7   O5x O    23.0042  -18.3195
            8   C5x C    26.2905  -16.7812
            9   C8x C    20.4870  -15.3827
            10  C8x C    21.7456  -17.4804
            11  O5x O    27.6889  -16.7812
            12  C8x C    19.2984  -16.0820
            13  C8x C    20.4870  -18.1796
            14  C8y C    19.2984  -17.4804
            15  O2a O    18.1097  -18.1796
            16  C1b C    16.8511  -17.4804
            17  C1b C    15.6624  -18.1796
            18  C8y C    14.4738  -17.4804
            19  C8x C    14.4738  -16.0820
            20  N5x N    13.2152  -18.1796
            21  C8x C    13.2152  -15.3827
            22  C8x C    12.0265  -17.4804
            23  C8y C    12.0265  -16.0820
            24  C1c C    10.8378  -15.3827
            25  C1a C     9.5793  -16.0820
            26  O1a O    10.8378  -13.9843
            27  X   Cl   29.6100  -18.6200
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   8 1
            26   13  14 1
            27   22  23 1
            28   24  26 1
///
ENTRY       D11605                      Drug
NAME        Spartalizumab (USAN/INN);
            Spartalizumab (genetical recombination) (JAN)
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLRI SCKGSGYTFT TYWMHWVRQA TGQGLEWMGN IYPGTGGSNF
            DEKFKNRVTI TADKSTSTAY MELSSLRSED TAVYYCTRWT TGTGAYWGQG TTVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCKSSQSLL DSGNQKNFLT WYQQKPGQAP RLLIYWASTR
            ESGVPSRFSG SGSGTDFTFT ISSLEAEDAA TYYCQNDYSY PYTFGQGTKV EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H96, H131-L220, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L'220, H'144-H'200, H'258-H'318, H'364-H'422, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 1935694-88-4
            PubChem: 405226472
///
ENTRY       D11606                      Drug
NAME        Racemetyrosine (USAN);
            Racemetirosine
FORMULA     C10H13NO3
EXACT_MASS  195.0895
MOL_WEIGHT  195.2151
EFFICACY    Antineoplastic
COMMENT     Treatment of cancer
DBLINKS     CAS: 658-48-0
            PubChem: 405226473
ATOM        14
            1   C1d C    20.4308  -16.2764
            2   C6a C    21.6081  -15.5146
            3   C1b C    19.2535  -15.5146
            4   C1a C    19.6690  -17.5922
            5   N1a N    21.3310  -17.3152
            6   O6a O    22.7853  -16.2764
            7   O6a O    21.6081  -14.1296
            8   C8y C    18.0070  -16.2764
            9   C8x C    18.0070  -17.5922
            10  C8x C    16.8297  -15.5146
            11  C8x C    16.8297  -18.2847
            12  C8x C    15.5831  -16.2764
            13  C8y C    15.5831  -17.5922
            14  O1a O    14.4059  -18.2847
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1
///
ENTRY       D11607                      Drug
NAME        Efinopegdutide (USAN/INN)
FORMULA     C2400H3687N629O735S18. (C2H4O)n
SEQUENCE    PSCPAPEFLG GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SQEDPEVQFN WYVDGVEVHN
            AKTKPREEQF NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK GLPSSIEKTI SKAKGQPREP
            QVYTLPPSQE EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL
            YSRLTVDKSR WQEGNVFSCS VMHEALHNHY TQKSLSLSLG K
            (Disulfide bridge: 3-3', 35-95, 141-199, 35'-95', 141'-199')
  TYPE      Peptide
EFFICACY    Antiobesity
COMMENT     Treatment of obesity and the complications of obesity
DBLINKS     CAS: 2055640-93-0
            PubChem: 405226474
///
ENTRY       D11608                      Drug
NAME        Linzagolix (USAN/INN)
FORMULA     C22H15F3N2O7S
EXACT_MASS  508.0552
MOL_WEIGHT  508.4239
REMARK      ATC code: H01CC04
            Chemical structure group: DG03061
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
COMMENT     Treatment of endometriosis pain and uterine myoma-associated heavy menstrual bleeding
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 935283-04-8
            PubChem: 405226475
ATOM        35
            1   C8y C     8.4700  -16.7300
            2   C8x C     8.4700  -18.1300
            3   C8x C     9.6600  -18.8300
            4   C8y C    10.9200  -18.1300
            5   C8y C    10.9200  -16.7300
            6   C8y C     9.6600  -16.0300
            7   X   F     9.6600  -14.6300
            8   X   F     7.2800  -16.0300
            9   C1b C    12.1100  -16.0300
            10  O2a O    13.3000  -16.7300
            11  O2a O    12.1100  -18.8300
            12  C1a C    13.3000  -18.1300
            13  C8y C    14.4900  -16.0300
            14  C8x C    15.6800  -16.7300
            15  C8y C    16.9400  -16.0300
            16  C8y C    16.9400  -14.6300
            17  C8x C    15.7500  -13.9300
            18  C8y C    14.4900  -14.6300
            19  O2a O    13.3000  -13.9300
            20  C1a C    12.1100  -14.6300
            21  X   F    18.1300  -13.9300
            22  N4y N    18.1300  -16.7300
            23  C8y C    18.1300  -18.1300
            24  N4x N    19.3900  -18.8300
            25  C8y C    20.5800  -18.1300
            26  C8y C    20.5800  -16.7300
            27  C8y C    19.3900  -16.0300
            28  O5x O    16.9400  -18.8300
            29  C8x C    21.9100  -18.5500
            30  S2x S    22.7500  -17.4300
            31  C8y C    21.9100  -16.3100
            32  C6a C    22.3300  -14.9800
            33  O6a O    23.7300  -14.7000
            34  O6a O    21.4200  -13.9300
            35  O5x O    19.3900  -14.6300
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     5   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   16  21 1
            23   15  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   23  28 2
            31   25  29 2
            32   29  30 1
            33   30  31 1
            34   26  31 2
            35   31  32 1
            36   32  33 2
            37   32  34 1
            38   27  35 2
///
ENTRY       D11609                      Drug
NAME        Linzagolix choline (USAN)
FORMULA     C22H14F3N2O7S. C5H14NO
EXACT_MASS  611.1549
MOL_WEIGHT  611.5867
REMARK      ATC code: H01CC04
            Chemical structure group: DG03061
EFFICACY    Anti-endometriosis, Gonadotropin-releasing hormone receptor antagonist
COMMENT     Treatment of endometriosis pain and uterine myoma-associated heavy menstrual bleeding
TARGET      GNRHR [HSA:2798] [KO:K04280]
DBLINKS     CAS: 1321816-57-2
            PubChem: 405226476
ATOM        42
            1   C1a C    22.2995  -17.5328
            2   N1d N    23.4919  -16.8314 #+
            3   C1b C    24.6842  -17.5328
            4   C1b C    25.9468  -16.8314
            5   O1a O    27.1391  -17.5328
            6   C1a C    23.4919  -15.4286
            7   C1a C    23.4919  -18.2342
            8   C8y C     5.1124  -16.2434
            9   C8x C     5.1124  -17.6437
            10  C8x C     6.3027  -18.3439
            11  C8y C     7.5629  -17.6437
            12  C8y C     7.5629  -16.2434
            13  C8y C     6.3027  -15.5433
            14  X   F     6.3027  -14.1430
            15  X   F     3.9222  -15.5433
            16  C1b C     8.7532  -15.5433
            17  O2a O     9.9434  -16.2434
            18  O2a O     8.7532  -18.3439
            19  C1a C     9.9434  -17.6437
            20  C8y C    11.1337  -15.5433
            21  C8x C    12.3239  -16.2434
            22  C8y C    13.5842  -15.5433
            23  C8y C    13.5842  -14.1430
            24  C8x C    12.3939  -13.4429
            25  C8y C    11.1337  -14.1430
            26  O2a O     9.9434  -13.4429
            27  C1a C     8.7532  -14.1430
            28  X   F    14.7744  -13.4429
            29  N4y N    14.7744  -16.2434
            30  C8y C    14.7744  -17.6437
            31  N4x N    16.0347  -18.3439
            32  C8y C    17.2249  -17.6437
            33  C8y C    17.2249  -16.2434
            34  C8y C    16.0347  -15.5433
            35  O5x O    13.5842  -18.3439
            36  C8x C    18.5552  -18.0638
            37  S2x S    19.3954  -16.9436
            38  C8y C    18.5552  -15.8234
            39  C6a C    18.9753  -14.4931
            40  O6a O    20.4456  -14.2130
            41  O6a O    18.0651  -13.4429 #-
            42  O5x O    16.0347  -14.1430
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   13  14 1
            14    8  15 1
            15   12  16 1
            16   16  17 1
            17   11  18 1
            18   18  19 1
            19   17  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26   25  26 1
            27   26  27 1
            28   23  28 1
            29   22  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   29  34 1
            36   30  35 2
            37   32  36 2
            38   36  37 1
            39   37  38 1
            40   33  38 2
            41   38  39 1
            42   39  40 2
            43   39  41 1
            44   34  42 2
///
ENTRY       D11610                      Drug
NAME        Iscalimab (USAN/INN)
FORMULA     C6470H10028N1744O2022S46
EXACT_MASS  145980.2631
MOL_WEIGHT  146070.3129
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV ISYEESNRYH
            ADSVKGRFTI SRDNSKITLY LQMNSLRTED TAVYYCARDG GIAAPGPDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYA
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIVMTQSPLS LTVTPGEPAS ISCRSSQSLL YSNGYNYLDW YLQKPGQSPQ VLISLGSNRA
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCMQARQTP FTFGPGTKVD IRRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L219, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'219, H'264-H'324, H'370-H'428, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Immunosuppressant, Anti-CD40 antibody
COMMENT     Monoclonal antibody
            Renal transplant, Sjogren's syndrome
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 2031153-61-2
            PubChem: 405226477
///
ENTRY       D11611                      Drug
NAME        Infigratinib phosphate (USAN);
            Truseltiq (TN)
FORMULA     C26H31Cl2N7O3. H3PO4
EXACT_MASS  657.1634
MOL_WEIGHT  658.4706
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03208  FGFR inhibitor
REMARK      ATC code: L01EN03
            Chemical structure group: DG03062
            Product (DG03062): D11611<US>
EFFICACY    Antineoplastic, Angiogenesis inhibitor
  DISEASE   Cholangiocarcinoma (FGFR2 fusion or other rearrangement) [DS:H00046]
TARGET      FGFR2* (CD332) [HSA_VAR:2263v2 2263v1] [HSA:2263] [KO:K05093]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
INTERACTION  
DBLINKS     CAS: 1310746-10-1
            PubChem: 405226478
ATOM        43
            1   N1y N     9.6102  -13.7182
            2   C1x C     9.6102  -15.1806
            3   C1x C    10.8636  -15.8769
            4   N1y N    12.0474  -15.1806
            5   C1x C    12.0474  -13.7182
            6   C1x C    10.8636  -13.0219
            7   C1b C     8.4264  -13.0219
            8   C1a C     7.2427  -13.7182
            9   C8y C    13.2312  -15.8769
            10  C8x C    13.2312  -17.2696
            11  C8x C    14.4846  -17.9659
            12  C8y C    15.6684  -17.2696
            13  C8x C    15.6684  -15.8769
            14  C8x C    14.4846  -15.1806
            15  N1b N    16.9218  -17.9659
            16  C8y C    18.1055  -17.2696
            17  C8x C    19.2893  -17.9659
            18  C8y C    20.4731  -17.2696
            19  N5x N    20.4731  -15.8073
            20  C8x C    19.2893  -15.1806
            21  N5x N    18.1055  -15.8769
            22  N1c N    21.7265  -17.9659
            23  C5a C    22.9103  -17.2696
            24  C1a C    21.7265  -19.3586
            25  N1b N    24.0941  -17.9659
            26  O5a O    22.9103  -15.8769
            27  C8y C    25.2778  -17.2696
            28  C8y C    26.4616  -17.9659
            29  C8y C    27.6454  -17.2696
            30  C8x C    27.6454  -15.8073
            31  C8y C    26.4616  -15.1806
            32  C8y C    25.2778  -15.8769
            33  X   Cl   26.4616  -19.3586
            34  O2a O    26.4616  -13.7182
            35  C1a C    27.7150  -13.0219
            36  O2a O    28.8988  -17.9659
            37  C1a C    30.0826  -17.2696
            38  X   Cl   24.0244  -15.1109
            39  P1b P    34.9300  -17.2200
            40  O1c O    34.9300  -15.8200
            41  O1c O    33.5300  -17.2200
            42  O1c O    36.3300  -17.2200
            43  O1c O    34.9300  -18.6200
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   23  26 2
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   28  33 1
            37   31  34 1
            38   34  35 1
            39   29  36 1
            40   36  37 1
            41   32  38 1
            42   39  40 2
            43   39  41 1
            44   39  42 1
            45   39  43 1
///
ENTRY       D11612                      Drug
NAME        Efavaleukin alfa (USAN/INN)
SEQUENCE    DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYGSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSREEMTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGGGGG SAPTSSSTKK
            TQLQLEHLLL DLQMILNGIN NYKNPKLTRM LTFKFYMPKK ATELKHLQCL EEELKPLEEV
            LNLAQSKNFH LRPRDLISNI NKIVLELKGS ETTFMCEYAD ETATIVEFLN RWITFAQSII
            STLT
            (Disulfide bridge: 6-6', 9-9', 41-101, 147-205, 289-336, 41'-101', 147'-205', 289'-336')
  TYPE      Peptide
EFFICACY    Anti-inflammatory disease
DBLINKS     CAS: 2049067-94-7
            PubChem: 405226479
///
ENTRY       D11613                      Drug
NAME        Pegcetacoplan (JAN/USAN/INN);
            Empaveli (TN)
FORMULA     C170H248N50O47S4. (C2H4O)n
REMARK      ATC code: L04AA54
EFFICACY    Complement inhibitor
  DISEASE   Paroxysmal nocturnal hemoglobinuria [DS:H01053]
COMMENT     Treatment of paroxysmal nocturnal hemoglobinuria (PNH), complement-mediated nephropathies, and age-related macular degeneration (AMD)
TARGET      C3 (C3b) [HSA:718] [KO:K03990]
INTERACTION  
DBLINKS     CAS: 2019171-69-6
            PubChem: 405226480
///
ENTRY       D11614                      Drug
NAME        Volagidemab (USAN)
FORMULA     C6502H10034N1758O2032S52
EXACT_MASS  146918.1347
MOL_WEIGHT  147009.1808
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV MWYDGSNKDY
            VDSVKGRFTI SRDNSKNTLY LQMNRLRAED TAVYYCAREK DHYDILTGYN YYYGLDVWGQ
            GTTVTVSSAS TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT
            FPAVLQSSGL YSLSSVVTVP SSNFGTQTYT CNVDHKPSNT KVDKTVERKC CVECPPCPAP
            PVAGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV QFNWYVDGVE VHNAKTKPRE
            EQFNSTFRVV SVLTVVHQDW LNGKEYKCKV SNKGLPAPIE KTISKTKGQP 1REPQVYTLPP
            SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPMLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIR NDLGWYQQKP GKAPKRLIYA ASSLQSGVPS
            RFSGSGSGTE FTLTISSVQP EDFVTYYCLQ HNSNPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H142-L214, H155-H211, H230-H'230, H231-H'231, H234-H'234, H237-H'237, H268-H328, H374-H432, H'22-H'96, H'142-L'214, H'155-H'211, H'268-H'328, H'374-H'432, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antidiabetic, Hypoglycemic, Anti-glucagon receptor antibody
COMMENT     Monoclonal antibody
            Treatment of type 1 and type 2 diabetes, defects of insulin function or insulin receptor signaling, iatrogenic hyperglycemia
TARGET      GCGR [HSA:2642] [KO:K04583]
DBLINKS     CAS: 1233956-13-2
            PubChem: 405226481
///
ENTRY       D11615            Mixture   Drug
NAME        Aspirin and dipyridamole;
            Aggrenox (TN)
COMPONENT   Aspirin [DR:D00109], Dipyridamole [DR:D00302]
REMARK      Product: D11615<US>
EFFICACY    Platelet aggregation inhibitor
DBLINKS     PubChem: 405226482
///
ENTRY       D11616            Mixture   Drug
NAME        Aspirin and omeprazole;
            Yosprala (TN)
COMPONENT   Aspirin [DR:D00109], Omeprazole [DR:D00455]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D11616<US>
EFFICACY    Anti-ulcerative
COMMENT     Prevention of aspirin-associated gastric ulcers
            Omeprazole is metabolized by CYP2C19 with some contribution from CYP3A4.
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1259513-22-8
            PubChem: 405226483
///
ENTRY       D11617                      Drug
NAME        Eletriptan hydrobromide monohydrate
FORMULA     C22H26N2O2S. HBr. H2O
EXACT_MASS  480.1082
MOL_WEIGHT  481.4463
CLASS       Analgesic
             DG01484  5-HT1B-receptor agonist
             DG01485  5-HT1D-receptor agonist
             DG01518  5-HT1B/1D-receptor agonist
             DG01943  Triptan
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N02CC06
            Chemical structure group: DG00840
            Product (DG00840): D01973<JP/US> D11617<US>
EFFICACY    Antimigraine, Vasoconstrictor, Serotonin receptor agonist
COMMENT     Acute treatment of migraine
TARGET      HTR1B [HSA:3351] [KO:K04153]
            HTR1D [HSA:3352] [KO:K04153]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 273211-28-2
            PubChem: 405226484
ATOM        29
            1   X   Br   25.8908  -18.1727
            2   C1y C    23.6456  -14.9450
            3   N1y N    23.6456  -13.5417
            4   C1a C    22.3826  -12.8401
            5   C1x C    24.9787  -15.3660
            6   C1x C    25.7505  -14.2434
            7   C1x C    24.9787  -13.1207
            8   C8x C    18.5937  -18.8742
            9   C8y C    18.5937  -17.4709
            10  C8x C    19.8567  -16.7693
            11  C8y C    21.0495  -17.4709
            12  C8y C    21.0495  -18.8742
            13  C8x C    19.8567  -19.5759
            14  C8y C    22.3826  -17.0499
            15  C8x C    23.2246  -18.1726
            16  N4x N    22.3826  -19.2952
            17  C1b C    17.4009  -16.7693
            18  C1b C    16.2081  -17.4709
            19  S4a S    15.0153  -16.7693
            20  C8y C    13.7524  -17.4709
            21  C8x C    13.7524  -18.8742
            22  C8x C    12.5596  -19.5759
            23  C8x C    11.3668  -18.8742
            24  C8x C    11.3668  -17.4709
            25  C8x C    12.5596  -16.7693
            26  C1b C    22.3826  -15.6467
            27  O3c O    15.9976  -15.7870
            28  O3c O    14.0330  -15.7870
            29  O0  O    26.4600  -19.7400
BOND        30
            1     2   3 1
            2     3   4 1
            3     2   5 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12    8  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   12  16 1
            17    9  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   14  26 1
            28    2  26 1 #Down
            29   19  27 2
            30   19  28 2
///
ENTRY       D11618                      Drug
NAME        Moxifloxacin hydrochloride monohydrate
FORMULA     C21H24FN3O4. HCl. H2O
EXACT_MASS  455.1623
MOL_WEIGHT  455.9076
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA14
            Chemical structure group: DG00626
            Product (DG00626): D00874<JP/US> D11618<US>
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
  DISEASE   Bacterial conjunctivitis [DS:H01366]
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
INTERACTION  
DBLINKS     CAS: 192927-63-2
            PubChem: 405226485
ATOM        31
            1   X   Cl   25.3537  -17.8091
            2   C8y C    20.1154  -16.2738
            3   N4y N    21.3027  -16.9722
            4   C8y C    18.9280  -16.9722
            5   C8y C    20.1154  -14.8769
            6   C1y C    21.3027  -18.3691
            7   C8x C    22.5599  -16.2738
            8   C8y C    17.6708  -16.2738
            9   O2a O    18.9280  -18.3691
            10  C8y C    21.3027  -14.1784
            11  C8x C    18.9280  -14.1784
            12  C1x C    22.0012  -19.5565
            13  C1x C    20.6043  -19.5565
            14  C8y C    22.5599  -14.8769
            15  N1y N    16.5533  -17.1818
            16  C8y C    17.6708  -14.8769
            17  C1a C    17.6708  -19.0676
            18  O5x O    21.3027  -12.7816
            19  C6a C    23.7473  -14.1784
            20  C1x C    15.7152  -16.0642
            21  C1x C    15.7152  -18.2993
            22  X   F    16.4835  -14.1784
            23  O6a O    24.9347  -14.8769
            24  O6a O    23.7473  -12.7816
            25  C1y C    14.3881  -16.4833
            26  C1y C    14.3881  -17.8802
            27  C1x C    13.1309  -15.7849
            28  N1x N    13.2008  -18.5786
            29  C1x C    11.9436  -16.4833
            30  C1x C    11.9436  -17.8802
            31  O0  O    25.8300  -19.6000
BOND        33
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 2
            10    6  12 1
            11    6  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 2
            15    9  17 1
            16   10  18 2
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   16  22 1
            21   19  23 1
            22   19  24 2
            23   20  25 1
            24   21  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   10  14 1
            30   11  16 1
            31   12  13 1
            32   25  26 1
            33   29  30 1
///
ENTRY       D11619                      Drug
NAME        Desvenlafaxine succinate anhydrous;
            Desvenlafaxine succinate (TN)
FORMULA     C16H25NO2. C4H6O4
EXACT_MASS  381.2151
MOL_WEIGHT  381.4632
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
REMARK      ATC code: N06AX23
            Chemical structure group: DG00963
            Product (DG00963): D07793<US> D02570<US> D11619<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: UGT [KO:K00699]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 448904-47-0
            PubChem: 405226486
ATOM        27
            1   O6a O    20.7242  -16.6806
            2   C6a C    21.9752  -15.9856
            3   C1b C    23.1567  -16.6806
            4   C1b C    24.3382  -15.9856
            5   C6a C    25.5197  -16.6806
            6   O6a O    26.7707  -15.9856
            7   O6a O    21.9752  -14.5956
            8   O6a O    25.5197  -18.0707
            9   C8x C    11.7586  -17.1671
            10  C8y C    11.7586  -18.6267
            11  C8x C    12.9401  -19.3217
            12  C8x C    14.1216  -18.6267
            13  C8y C    14.1216  -17.1671
            14  C8x C    12.9401  -16.4721
            15  C1x C    16.6236  -18.6267
            16  C1z C    16.6236  -17.1671
            17  C1c C    15.3031  -16.4721
            18  C1x C    17.8051  -19.3217
            19  C1x C    18.9866  -18.6267
            20  C1x C    18.9866  -17.1671
            21  C1x C    17.8051  -16.4721
            22  O1a O    10.5771  -19.3217
            23  O1a O    16.6236  -15.7771
            24  C1b C    15.3031  -15.0821
            25  N1c N    14.1216  -14.4566
            26  C1a C    12.8706  -15.1516
            27  C1a C    14.1216  -12.9971
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13    9  14 1
            14   15  16 1
            15   16  17 1
            16   13  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   10  22 1
            23   16  23 1
            24   17  24 1
            25   24  25 1
            26   25  26 1
            27   25  27 1
///
ENTRY       D11620                      Drug
NAME        Naloxone hydrochloride dihydrate
FORMULA     C19H21NO4. HCl. 2H2O
EXACT_MASS  399.1449
MOL_WEIGHT  399.8658
CLASS       Analgesic
             DG01586  Opioid receptor antagonist
REMARK      ATC code: A06AH04 V03AB15
            Chemical structure group: DG01155
            Product (DG01155): D01340<JP/US> D11620<US>
            Product (mixture): D10250<US>
EFFICACY    Narcotic antagonist, Opioid receptor antagonist
COMMENT     Normorphine derivative
TARGET      OPRM1 [HSA:4988] [KO:K04215]
            OPRK1 [HSA:4986] [KO:K04214]
            OPRD1 [HSA:4985] [KO:K04213]
DBLINKS     CAS: 51481-60-8
            PubChem: 405226487
ATOM        27
            1   X   Cl   23.7264  -16.5177
            2   C1z C    16.0276  -16.8674
            3   C8y C    16.0276  -15.5376
            4   C1z C    17.2174  -17.4974
            5   C1y C    14.9077  -17.4274
            6   C1x C    17.2174  -16.2375
            7   C8y C    14.9077  -14.9077
            8   C8y C    17.2174  -14.9077
            9   C1y C    18.3372  -16.8674
            10  C1x C    17.2174  -18.7572
            11  O2x O    13.5779  -16.1676
            12  C5x C    14.9077  -18.7572
            13  C1x C    19.4571  -16.2375
            14  C8y C    14.9077  -13.5779
            15  C1x C    18.3372  -15.6076
            16  C8x C    17.2174  -13.5779
            17  N1y N    19.4571  -17.4974
            18  C1x C    16.0276  -19.4571
            19  O5x O    13.7879  -19.4571
            20  C8x C    16.0976  -12.9480
            21  O1a O    13.7879  -12.9480
            22  O1a O    18.4772  -18.4072
            23  C1b C    20.8568  -17.4974
            24  C2b C    21.5567  -18.7572
            25  C2a C    22.9565  -18.7572
            26  O0  O    24.2200  -14.3500
            27  O0  O    24.2200  -12.6700
BOND        28
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 2
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 2
///
ENTRY       D11621            Mixture   Drug
NAME        Imipenem, cilastatin and relebactam;
            Relebactam hydrate, imipenem hydrate and cilastatin sodium;
            Recarbrio (TN)
COMPONENT   Imipenem [DR:D00206], Cilastatin sodium [DR:D02194], Relebactam [DR:D10726]
REMARK      Therapeutic category: 6129
            ATC code: J01DH56
            Product: D11621<JP/US>
EFFICACY    Antibacterial
  DISEASE   Uncomplicated urinary tract infection [DS:H01176]
TARGET      penicillin binding protein
            beta-lactamases
INTERACTION  
DBLINKS     PubChem: 405226488
///
ENTRY       D11622                      Drug
NAME        Amphetamine aspartate monohydrate
FORMULA     (C9H13N)2. C4H7NO4. H2O
EXACT_MASS  421.2577
MOL_WEIGHT  421.5304
REMARK      Product (mixture): D11624<US>
EFFICACY    Stimulant (central)
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 851591-76-9
            PubChem: 405226489
ATOM        30
            1   C8y C    11.8246  -16.0933
            2   C8x C    10.6351  -15.3936
            3   C8x C    11.8246  -17.4927
            4   C1b C    13.0141  -15.3936
            5   C8x C     9.3756  -16.0933
            6   C8x C    10.6351  -18.1924
            7   C1c C    14.2736  -16.0933
            8   C8x C     9.3756  -17.4927
            9   N1a N    15.4631  -15.3936
            10  C1a C    14.2736  -17.4927
            11  O6a O    19.8019  -17.0030
            12  C6a C    20.9914  -16.3033
            13  C1c C    22.1809  -17.0030
            14  C1b C    23.3704  -16.3033
            15  C6a C    24.6299  -17.0030
            16  O6a O    25.8194  -16.3033
            17  O6a O    20.9914  -14.9039
            18  O6a O    24.6299  -18.4024
            19  N1a N    22.1809  -18.4024
            20  O0  O    26.3791  -13.9943
            21  C8y C    11.8246  -16.0933
            22  C8x C    10.6351  -15.3936
            23  C8x C     9.3756  -16.0933
            24  C8x C     9.3756  -17.4927
            25  C8x C    10.6351  -18.1924
            26  C8x C    11.8246  -17.4927
            27  C1b C    13.0141  -15.3936
            28  C1c C    14.2736  -16.0933
            29  N1a N    15.4631  -15.3936
            30  C1a C    14.2736  -17.4927
BOND        28
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  16 1
            6    12  17 2
            7    15  18 2
            8    13  19 1 #Down
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13    3   6 2
            14    4   7 1
            15    5   8 2
            16    7   9 1
            17    7  10 1
            18    6   8 1
            19   21  22 2
            20   21  26 1
            21   21  27 1
            22   22  23 1
            23   26  25 2
            24   27  28 1
            25   23  24 2
            26   28  29 1
            27   28  30 1
            28   25  24 1
BRACKET     1     9.3100  -18.9000    9.3100  -14.4900
            1    17.2200  -14.4900   17.2200  -18.9000
            1  2
  ORIGINAL  1    1   2   5   8   6   3   4   7   9  10
  REPEAT    1   21  22  23  24  25  26  27  28  29  30
///
ENTRY       D11623                      Drug
NAME        Dextroamphetamine saccharate
FORMULA     (C6H10O8)x. C9H13N
REMARK      Product (mixture): D11624<US>
EFFICACY    Stimulant (central)
TARGET      SLC18A2 (VMAT2) [HSA:6571] [KO:K08155]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
            SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
DBLINKS     CAS: 300666-47-1
            PubChem: 405226490
ATOM        24
            1   O6a O    19.3286  -15.6921
            2   C6a C    20.5195  -16.3927
            3   C1c C    21.7805  -15.6921
            4   C1c C    22.9714  -16.3927
            5   C1c C    24.1623  -15.6921
            6   C1c C    25.4233  -16.3927
            7   C6a C    26.6142  -15.6921
            8   O6a O    27.8051  -16.3927
            9   O6a O    20.5195  -17.7938
            10  O1a O    21.7805  -14.2911
            11  O1a O    22.9714  -17.7938
            12  O1a O    24.1623  -14.2911
            13  O1a O    25.4233  -17.7938
            14  O6a O    26.6142  -14.2911
            15  C8y C    11.9882  -16.0455
            16  C8x C    10.7269  -15.3448
            17  C8x C    11.9882  -17.4470
            18  C1b C    13.1794  -15.3448
            19  C8x C     9.5357  -16.0455
            20  C8x C    10.7269  -18.1477
            21  C1c C    14.3706  -16.0455
            22  C8x C     9.5357  -17.4470
            23  C1a C    15.5618  -15.3448
            24  N1a N    14.3706  -17.4470
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     3  10 1 #Up
            10    4  11 1 #Down
            11    5  12 1 #Down
            12    6  13 1 #Down
            13    7  14 2
            14   15  16 2
            15   15  17 1
            16   15  18 1
            17   16  19 1
            18   17  20 2
            19   18  21 1
            20   19  22 2
            21   21  23 1
            22   24  21 1 #Down
            23   20  22 1
BRACKET     1    18.0600  -18.7600   18.0600  -13.3700
            1    28.9800  -13.3700   28.9800  -18.7600
            1  x
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14
  REPEAT    1 
///
ENTRY       D11624            Mixture   Drug
NAME        Amphetamine aspartate, amphetamine sulfate, dextroamphetamine saccharate and dextroamphetamine sulfate;
            Adderall (TN);
            Mydayis (TN)
COMPONENT   Amphetamine aspartate monohydrate [DR:D11622], Amphetamine sulfate [DR:D02074], Dextroamphetamine saccharate [DR:D11623], Dextroamphetamine sulfate [DR:D02078]
REMARK      Product: D11624<US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
DBLINKS     PubChem: 405226491
///
ENTRY       D11625            Mixture   Drug
NAME        Hydroxyamphetamine hydrobromide and tropicamide;
            Paremyd (TN)
COMPONENT   Hydroxyamphetamine hydrobromide [DR:D04473], Tropicamide [DR:D00397]
REMARK      Product: D11625<US>
EFFICACY    Mydriatic
DBLINKS     PubChem: 405226492
///
ENTRY       D11626                      Drug
NAME        Guanidine hydrochloride;
            Guanidine hydrochloride (TN)
FORMULA     CH5N3. HCl
EXACT_MASS  95.025
MOL_WEIGHT  95.5314
EFFICACY    Protein denaturant
DBLINKS     CAS: 50-01-1
            PubChem: 405226493
ATOM        5
            1   C2c C    15.9600  -14.9100
            2   N1a N    17.1724  -15.6100
            3   N1a N    14.7476  -15.6100
            4   N2a N    15.9600  -13.5100
            5   X   Cl   20.1600  -14.4200
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       D11627            Mixture   Drug
NAME        Acyclovir and hydrochortisone;
            Xerese (TN)
COMPONENT   Acyclovir [DR:D00222], Hydrocortisone [DR:D00088]
REMARK      Product: D11627<US>
EFFICACY    Antiviral
  DISEASE   Herpes labialis [DS:H00365]
TARGET      Herpesvirus DNA polymerase [KO:K18964]
DBLINKS     CAS: 439279-66-0
            PubChem: 405226494
///
ENTRY       D11628            Mixture   Drug
NAME        Benzhydrocodone and acetaminophen;
            Apadaz (TN)
COMPONENT   Acetaminophen [DR:D00217], (Benzhydrocodone hydrochloride [DR:D10692] | Benzhydrocodone [DR:D10612])
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D11628<US>
EFFICACY    Analgesic
COMMENT     Management of acute pain severe enough to require an opioid analgesic
METABOLISM  Enzyme: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     PubChem: 405226495
///
ENTRY       D11629                      Drug
NAME        Bremelanotide acetate (USAN);
            Vyleesi (TN)
FORMULA     C50H68N14O10. C2H4O2
EXACT_MASS  1084.5454
MOL_WEIGHT  1085.2147
REMARK      ATC code: G02CX05
            Chemical structure group: DG03063
            Product (DG03063): D11629<US>
EFFICACY    Melanocortin receptor agonist
COMMENT     Treatment of premenopausal women with acquired, generalized hypoactive sexual desire disorder (HSDD)
TARGET      MC4R [HSA:4160] [KO:K04202]
            MC1R [HSA:4157] [KO:K04199]
DBLINKS     CAS: 1607799-13-2
            PubChem: 405226496
ATOM        78
            1   C1a C     7.4583  -13.4526
            2   C5a C     8.7129  -12.6859
            3   N1b N     9.8978  -13.4526
            4   C1c C    11.0828  -12.6859
            5   C5a C    12.3374  -13.4526
            6   N1b N    13.5223  -12.6859
            7   C1c C    14.7769  -13.4526
            8   C1b C    15.9618  -12.6859
            9   O6a O    18.4014  -12.6859
            10  C6a C    19.5863  -13.4526
            11  C1c C    20.7712  -12.6859
            12  N1b N    22.0258  -13.4526
            13  O5a O     8.7129  -11.2919
            14  C1b C    11.0828  -11.2919
            15  O5a O    12.3374  -14.8466
            16  C5a C    14.7769  -14.8466
            17  N1b N    15.9618  -15.5436
            18  O5a O    13.5223  -15.5436
            19  C1c C    15.9618  -16.9376
            20  C5a C    15.9618  -11.2919
            21  O5a O    14.7072  -10.5949
            22  N1b N    17.1468  -10.6646
            23  C1b C    19.9348  -10.6646
            24  C1b C    19.2378   -9.4099
            25  C1b C    17.8438   -9.4099
            26  C1b C    20.7712  -11.2919
            27  O6a O    19.5863  -14.8466
            28  C5a C    22.0258  -14.8466
            29  C1b C    12.3374  -10.5949
            30  C1b C    12.3374   -9.2008
            31  C1a C    13.5223   -8.5038
            32  C1c C    23.2107  -15.5436
            33  O5a O    20.8409  -15.5436
            34  C1b C    24.3957  -14.8466
            35  N1b N    23.2107  -16.9376
            36  C5a C    22.0258  -17.6347
            37  O5a O    20.7712  -16.9376
            38  C1c C    22.0258  -19.0287
            39  C8y C    25.5806  -15.5436
            40  C8x C    25.5806  -16.9376
            41  N4x N    26.9746  -17.3559
            42  C8y C    27.7413  -16.2406
            43  C8y C    26.9746  -15.0557
            44  C8x C    29.1353  -16.2406
            45  C8x C    29.8323  -14.9860
            46  C8x C    29.1353  -13.8011
            47  C8x C    27.7413  -13.8011
            48  C1b C    23.2107  -19.7257
            49  N1b N    20.8409  -19.7257
            50  C5a C    19.5863  -19.0287
            51  C1c C    18.4014  -19.7257
            52  O5a O    19.5863  -17.6347
            53  C1b C    24.4654  -19.0287
            54  C1b C    25.5806  -19.7257
            55  N1b N    26.8352  -19.0287
            56  C2c C    28.0201  -19.7257
            57  N1a N    29.2050  -19.0287
            58  N2a N    28.0201  -21.1197
            59  N1b N    17.2165  -19.0287
            60  C1b C    18.4014  -21.1197
            61  C8y C    19.6560  -21.8167
            62  C8x C    19.6560  -23.2107
            63  C8x C    20.8409  -23.9078
            64  C8x C    22.0955  -23.2107
            65  C8x C    22.0955  -21.8167
            66  C8x C    20.8409  -21.1197
            67  C5a C    17.2165  -17.6347
            68  O5a O    18.4711  -16.8679
            69  C1b C    14.7769  -17.6347
            70  C8y C    14.7769  -19.0287
            71  C8x C    13.6617  -19.8651
            72  N5x N    14.0799  -21.1894
            73  C8x C    15.4739  -21.1894
            74  N4x N    15.8921  -19.7954
            75  C6a C    34.1600  -17.1500
            76  O6a O    35.3724  -17.8500
            77  C1a C    32.9476  -17.8500
            78  O6a O    34.1600  -15.7500
BOND        81
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     9  10 1
            9    11  10 1 #Down
            10   11  12 1
            11    2  13 2
            12    4  14 1 #Up
            13    5  15 2
            14    7  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 1
            18    8  20 1
            19   20  21 2
            20   20  22 1
            21   23  24 1
            22   24  25 1
            23   22  25 1
            24   11  26 1
            25   26  23 1
            26   10  27 2
            27   12  28 1
            28   14  29 1
            29   29  30 1
            30   30  31 1
            31   28  32 1
            32   28  33 2
            33   32  34 1 #Down
            34   32  35 1
            35   35  36 1
            36   36  37 2
            37   36  38 1
            38   34  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   39  43 1
            44   42  44 2
            45   44  45 1
            46   45  46 2
            47   46  47 1
            48   47  43 2
            49   38  48 1 #Down
            50   38  49 1
            51   49  50 1
            52   50  51 1
            53   50  52 2
            54   48  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   56  58 2
            60   51  59 1
            61   51  60 1 #Up
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   63  64 2
            66   64  65 1
            67   65  66 2
            68   61  66 1
            69   59  67 1
            70   67  19 1
            71   67  68 2
            72   19  69 1 #Down
            73   69  70 1
            74   70  71 2
            75   71  72 1
            76   72  73 2
            77   73  74 1
            78   70  74 1
            79   75  76 1
            80   75  77 1
            81   75  78 2
///
ENTRY       D11630                      Drug
NAME        Aminophylline dihydrate
FORMULA     (C7H8N4O2)2. C2H8N2. 2H2O
EXACT_MASS  456.2193
MOL_WEIGHT  456.4569
CLASS       Respiratory system agent
             DG01616  Xanthine derivative
              DG01609  Xanthine-type bronchodilator
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
REMARK      ATC code: R03DA05
            Chemical structure group: DG01062
            Product (DG01062): D05429<JP> D11630<US>
EFFICACY    Bronchodilator, Cardiotonic, Phosphodiesterase inhibitor
  DISEASE   Asthma [DS:H00079]
            Emphysema [DS:H01714]
TARGET      ADORA1 [HSA:134] [KO:K04265]
            ADORA2B [HSA:136] [KO:K04267]
            PDE [HSA:10846 27115 50940 5136 5137 5138 5139 5140 5141 5142 5143 5144 5150 5151 5153 8622] [KO:K18438 K18436 K13298 K13755 K18283 K19021 K13296 K13293 K18437]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION  
DBLINKS     CAS: 5897-66-5
            PubChem: 405226497
ATOM        32
            1   C8y C    10.6400  -15.6800
            2   C8y C    10.6400  -17.0800
            3   C8y C    11.8300  -14.9800
            4   N4x N     9.2400  -15.2600
            5   N4y N    11.8300  -17.7800
            6   N5x N     9.3100  -17.5000
            7   N4y N    13.0200  -15.6800
            8   O5x O    11.8300  -13.5800
            9   C8x C     8.4700  -16.3800
            10  C8y C    13.0200  -17.0800
            11  C1a C    11.8300  -19.1800
            12  C1a C    14.2800  -14.9800
            13  O5x O    14.2800  -17.7800
            14  C1b C    20.8600  -13.8600
            15  C1b C    22.0500  -14.5600
            16  N1a N    19.6700  -14.5600
            17  N1a N    23.3100  -13.8600
            18  O0  O    22.1200  -18.6200
            19  C8y C    10.6400  -15.6800
            20  C8y C    10.6400  -17.0800
            21  N4y N    11.8300  -17.7800
            22  C8y C    13.0200  -17.0800
            23  O5x O    14.2800  -17.7800
            24  N4y N    13.0200  -15.6800
            25  C8y C    11.8300  -14.9800
            26  O5x O    11.8300  -13.5800
            27  C1a C    14.2800  -14.9800
            28  C1a C    11.8300  -19.1800
            29  N5x N     9.3100  -17.5000
            30  C8x C     8.4700  -16.3800
            31  N4x N     9.2400  -15.2600
            32  O0  O    22.1200  -18.6200
BOND        31
            1    14  15 1
            2    14  16 1
            3    15  17 1
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    5  10 1
            13    5  11 1
            14    7  12 1
            15   10  13 2
            16    6   9 2
            17    7  10 1
            18   19  20 2
            19   19  25 1
            20   19  31 1
            21   20  21 1
            22   20  29 1
            23   25  24 1
            24   25  26 2
            25   31  30 1
            26   21  22 1
            27   21  28 1
            28   24  27 1
            29   22  23 2
            30   29  30 2
            31   24  22 1
BRACKET     1     7.6300  -19.8100    7.6300  -12.5300
            1    15.6100  -12.5300   15.6100  -19.8100
            1  2
  ORIGINAL  1    1   2   5  10  13   7   3   8  12  11   6   9   4
  REPEAT    1   19  20  21  22  23  24  25  26  27  28  29  30  31
            2    20.0900  -19.4600   20.0900  -17.5700
            2    23.1000  -17.5700   23.1000  -19.4600
            2  2
  ORIGINAL  2   18
  REPEAT    2   32
///
ENTRY       D11631                      Drug
NAME        Lefamulin (USAN/INN)
FORMULA     C28H45NO5S
EXACT_MASS  507.3018
MOL_WEIGHT  507.7256
CLASS       Antibacterial
             DG01813  Pleuromutilin
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: J01XX12
            Chemical structure group: DG03066
            Product (DG03066): D11632<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Pleuromutilin [CPD:C09169] derivative
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1061337-51-6
            PubChem: 405226498
            PDB-CCD: 62B
ATOM        35
            1   C1z C    25.2000  -16.8700
            2   C1y C    24.2200  -17.8500
            3   C1y C    25.2000  -15.4700
            4   C1x C    26.4600  -17.5000
            5   C1x C    25.2000  -18.3400
            6   C1z C    22.8200  -17.8500
            7   C5x C    24.8500  -19.1100
            8   C1y C    24.2200  -14.4900
            9   C1a C    26.4600  -14.9100
            10  C1x C    26.1800  -18.9000
            11  C1x C    23.8700  -18.2700
            12  C1y C    21.7700  -16.8700
            13  C1y C    22.7500  -19.2500
            14  C1a C    21.9100  -18.9000
            15  O5x O    24.2200  -20.3700
            16  C1z C    22.8200  -14.4900
            17  O1a O    24.7100  -13.1600
            18  C1x C    21.7700  -15.4700
            19  O7a O    20.5100  -17.3600
            20  C1a C    22.4000  -20.5800
            21  C7a C    19.2500  -16.6600
            22  C1b C    18.0600  -17.3600
            23  O6a O    19.2500  -15.2600
            24  S2a S    16.8700  -16.6600
            25  C1y C    15.6800  -17.3600
            26  C2b C    22.2600  -13.1600
            27  C1a C    21.4200  -14.4900
            28  C2a C    22.2600  -11.8300
            29  C1x C    15.6800  -18.7600
            30  C1x C    14.4900  -19.4600
            31  C1y C    13.3000  -18.7600
            32  C1x C    13.3000  -17.3600
            33  C1y C    14.4900  -16.6600
            34  O1a O    14.4900  -15.2600
            35  N1a N    12.1100  -19.4600
BOND        38
            1     3   8 1
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1
            7     6  14 1 #Down
            8     7  15 2
            9     8  16 1
            10    8  17 1 #Up
            11   12  18 1
            12   12  19 1 #Down
            13   13  20 1 #Up
            14   19  21 1
            15   21  22 1
            16   21  23 2
            17   22  24 1
            18    7  10 1
            19   11  13 1
            20   16  18 1
            21   25  24 1 #Down
            22    1   2 1
            23    1   3 1
            24    1   4 1
            25    1   5 1 #Up
            26    2   6 1
            27    2   7 1
            28   16  26 1 #Up
            29   16  27 1 #Down
            30   26  28 2
            31   25  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   25  33 1
            37   33  34 1 #Up
            38   31  35 1 #Up
///
ENTRY       D11632                      Drug
NAME        Lefamulin acetate (USAN);
            Xenleta (TN)
FORMULA     C28H45NO5S. C2H4O2
EXACT_MASS  567.323
MOL_WEIGHT  567.7776
CLASS       Antibacterial
             DG01813  Pleuromutilin
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: J01XX12
            Chemical structure group: DG03066
            Product (DG03066): D11632<US>
EFFICACY    Antibacterial, Protein biosynthesis inhibitor
COMMENT     Pleuromutilin [CPD:C09169] derivative
            Treatment of community-acquired bacterial pneumonia (CABP)
TARGET      50S ribosomal subunit
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1350636-82-6
            PubChem: 405226499
ATOM        39
            1   C1z C    24.5833  -16.8791
            2   C1y C    23.6027  -17.8596
            3   C1y C    24.5833  -15.4784
            4   C1x C    25.8439  -17.5094
            5   C1x C    24.5833  -18.3499
            6   C1z C    22.2020  -17.8596
            7   C5x C    24.2331  -19.1203
            8   C1y C    23.6027  -14.4978
            9   C1a C    25.8439  -14.9180
            10  C1x C    25.5638  -18.9102
            11  C1x C    23.2525  -18.2799
            12  C1y C    21.1514  -16.8791
            13  C1y C    22.1319  -19.2604
            14  C1a C    21.2915  -18.9102
            15  O5x O    23.6027  -20.3810
            16  C1z C    22.2020  -14.4978
            17  O1a O    24.0930  -13.1671
            18  C1x C    21.1514  -15.4784
            19  O7a O    19.8907  -17.3694
            20  C1a C    21.7818  -20.5911
            21  C7a C    18.6301  -16.6690
            22  C1b C    17.4394  -17.3694
            23  O6a O    18.6301  -15.2682
            24  S2a S    16.2488  -16.6690
            25  C1y C    15.0581  -17.3694
            26  C2b C    21.6417  -13.1671
            27  C1a C    20.8012  -14.4978
            28  C2a C    21.6417  -11.8364
            29  C1x C    15.0581  -18.7701
            30  C1x C    13.8675  -19.4705
            31  C1y C    12.6768  -18.7701
            32  C1x C    12.6768  -17.3694
            33  C1y C    13.8675  -16.6690
            34  O1a O    13.8675  -15.2682
            35  N1a N    11.4862  -19.4705
            36  C6a C    29.8200  -18.6900
            37  C1a C    31.0324  -19.3900
            38  O6a O    28.6076  -19.3900
            39  O6a O    29.8200  -17.2900
BOND        41
            1     3   8 1
            2     3   9 1 #Down
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1
            7     6  14 1 #Down
            8     7  15 2
            9     8  16 1
            10    8  17 1 #Up
            11   12  18 1
            12   12  19 1 #Down
            13   13  20 1 #Up
            14   19  21 1
            15   21  22 1
            16   21  23 2
            17   22  24 1
            18    7  10 1
            19   11  13 1
            20   16  18 1
            21   25  24 1 #Down
            22    1   2 1
            23    1   3 1
            24    1   4 1
            25    1   5 1 #Up
            26    2   6 1
            27    2   7 1
            28   16  26 1 #Up
            29   16  27 1 #Down
            30   26  28 2
            31   25  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   25  33 1
            37   33  34 1 #Up
            38   31  35 1 #Up
            39   36  37 1
            40   36  38 1
            41   36  39 2
///
ENTRY       D11633                      Drug
NAME        Venglustat (USAN/INN)
FORMULA     C20H24FN3O2S
EXACT_MASS  389.1573
MOL_WEIGHT  389.4869
REMARK      Chemical structure group: DG03067
EFFICACY    Glucosylceramide synthase inhibitor
COMMENT     Treatment of Fabry disease (FD), Gaucher disease type 3 (GD3), Glucocerebrosidase gene-associated Parkinson disease (GBA-PD) and Autosomal dominant polycystic kidney disease (ADPKD)
TARGET      UGCG [HSA:7357] [KO:K00720]
DBLINKS     CAS: 1401090-53-6
            PubChem: 405226500
ATOM        27
            1   C1x C    22.7500  -17.5700
            2   C1x C    22.7500  -16.1700
            3   C1y C    21.5600  -15.4700
            4   C1y C    20.3000  -16.1700
            5   C1x C    20.3000  -17.5700
            6   N1y N    21.5600  -18.2700
            7   O7a O    19.1100  -15.4700
            8   C7a C    17.9200  -16.1700
            9   N1b N    16.7300  -15.4700
            10  O6a O    17.9200  -17.5700
            11  C1d C    15.5400  -16.1700
            12  C8y C    14.3500  -15.4700
            13  C1a C    14.8400  -17.3600
            14  C1a C    16.2400  -17.3600
            15  C8x C    13.8600  -14.1400
            16  S2x S    12.4600  -14.1400
            17  C8y C    12.0400  -15.4700
            18  N5x N    13.2300  -16.3100
            19  C8y C    10.8500  -16.1700
            20  C8x C     9.6600  -15.4700
            21  C8x C     8.4000  -16.1700
            22  C8y C     8.4000  -17.5700
            23  C8x C     9.5900  -18.2700
            24  C8x C    10.8500  -17.5700
            25  X   F     7.2100  -18.2700
            26  C1x C    21.2100  -16.9400
            27  C1x C    22.2600  -16.6600
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28    6  26 1
            29    3  27 1
            30   27  26 1
///
ENTRY       D11634                      Drug
NAME        Venglustat malate (USAN)
FORMULA     C20H24FN3O2S. C4H6O5
EXACT_MASS  523.1788
MOL_WEIGHT  523.5743
REMARK      Chemical structure group: DG03067
EFFICACY    Glucosylceramide synthase inhibitor
COMMENT     Treatment of Fabry disease (FD), Gaucher disease type 3 (GD3), Glucocerebrosidase gene-associated Parkinson disease (GBA-PD) and Autosomal dominant polycystic kidney disease (ADPKD)
DBLINKS     CAS: 1629063-78-0
            PubChem: 405226501
ATOM        36
            1   C1x C    20.1807  -17.9567
            2   C1x C    20.1807  -16.5482
            3   C1y C    18.9835  -15.8440
            4   C1y C    17.7158  -16.5482
            5   C1x C    17.7158  -17.9567
            6   N1y N    18.9835  -18.6610
            7   O7a O    16.4482  -15.8440
            8   C7a C    15.2510  -16.5482
            9   N1b N    14.0537  -15.8440
            10  O6a O    15.2510  -17.9567
            11  C1d C    12.8565  -16.5482
            12  C8y C    11.6593  -15.8440
            13  C1a C    12.1522  -17.7454
            14  C1a C    13.5608  -17.7454
            15  C8x C    11.1663  -14.5059
            16  S2x S     9.7578  -14.5059
            17  C8y C     9.3352  -15.8440
            18  N5x N    10.5325  -16.6891
            19  C8y C     8.0676  -16.5482
            20  C8x C     6.8704  -15.8440
            21  C8x C     5.6027  -16.5482
            22  C8y C     5.6027  -17.9567
            23  C8x C     6.7999  -18.6610
            24  C8x C     8.0676  -17.9567
            25  X   F     4.4055  -18.6610
            26  C1x C    18.6314  -17.3229
            27  C1x C    19.6877  -17.0412
            28  O6a O    22.1200  -16.5900
            29  C6a C    23.3324  -17.2900
            30  C1c C    24.5279  -16.5996
            31  O6a O    23.3325  -18.6898
            32  C1b C    25.7153  -17.2851
            33  C6a C    26.9065  -16.5971
            34  O6a O    28.0960  -17.2838
            35  O6a O    26.9065  -15.1903
            36  O1a O    24.5280  -15.1903
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 1
            14   11  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   22  25 1
            28    6  26 1
            29    3  27 1
            30   27  26 1
            31   28  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   30  36 1 #Up
///
ENTRY       D11635                      Drug
NAME        Tasipimidine (USAN/INN)
FORMULA     C13H16N2O2
EXACT_MASS  232.1212
MOL_WEIGHT  232.2783
REMARK      Chemical structure group: DG03068
EFFICACY    Analgesic, Antianxiety, Sedative-hypnotic
DBLINKS     CAS: 1465908-70-6
            PubChem: 405226502
ATOM        17
            1   C8y C    23.4500  -29.5400
            2   C8y C    23.4500  -30.9400
            3   C1x C    24.6624  -31.6400
            4   C1x C    25.8749  -30.9400
            5   O2x O    25.8749  -29.5400
            6   C1y C    24.6624  -28.8400
            7   C8x C    22.2376  -28.8400
            8   C8x C    21.0251  -29.5400
            9   C8x C    21.0251  -30.9400
            10  C8y C    22.2376  -31.6400
            11  C2y C    24.6624  -27.4402
            12  N1x N    25.7803  -26.6278
            13  C1x C    25.3531  -25.3136
            14  C1x C    23.9712  -25.3137
            15  N2x N    23.5443  -26.6281
            16  O2a O    22.2376  -33.0398
            17  C1a C    21.0420  -33.7302
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 2
            18   10  16 1
            19   16  17 1
///
ENTRY       D11636                      Drug
NAME        Tasipimidine sulfate (USAN)
FORMULA     C13H16N2O2. H2SO4
EXACT_MASS  330.0886
MOL_WEIGHT  330.3568
REMARK      Chemical structure group: DG03068
EFFICACY    Analgesic, Antianxiety, Sedative-hypnotic
DBLINKS     CAS: 1465908-73-9
            PubChem: 405226503
ATOM        22
            1   C8y C    18.5945  -16.2088
            2   C8y C    18.5945  -17.6122
            3   C1x C    19.8575  -18.3138
            4   C1x C    21.0504  -17.6122
            5   O2x O    21.0504  -16.2088
            6   C1y C    19.8575  -15.5071
            7   C8x C    17.4017  -15.5071
            8   C8x C    16.2088  -16.2088
            9   C8x C    16.2088  -17.6122
            10  C8y C    17.4017  -18.3138
            11  C2y C    19.8575  -14.1038
            12  N1x N    20.9802  -13.2618
            13  C1x C    20.5592  -11.9286
            14  C1x C    19.1558  -11.9286
            15  N2x N    18.7348  -13.2618
            16  O2a O    17.4017  -19.7172
            17  C1a C    16.2088  -20.4189
            18  S4a S    23.5900  -19.4600
            19  O1d O    23.5900  -18.0600
            20  O1d O    23.5900  -20.8600
            21  O1d O    22.1900  -19.4600
            22  O1d O    24.9900  -19.4600
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 2
            18   10  16 1
            19   16  17 1
            20   18  19 2
            21   18  20 2
            22   18  21 1
            23   18  22 1
///
ENTRY       D11637                      Drug
NAME        Relmapirazin (USAN/INN)
FORMULA     C12H16N6O8
EXACT_MASS  372.103
MOL_WEIGHT  372.2908
EFFICACY    Diagnostic aid
COMMENT     Diagnostic fluorescent tracer agent to measure glomerular filtration rate (GFR)
DBLINKS     PubChem: 405226504
ATOM        26
            1   C8y C    15.2600  -16.3800
            2   C8y C    15.2600  -17.7800
            3   N5x N    16.4500  -18.4800
            4   C8y C    17.7100  -17.7800
            5   C8y C    17.7100  -16.3800
            6   N5x N    16.4500  -15.6800
            7   N1a N    14.0700  -15.6800
            8   C5a C    14.0700  -18.4800
            9   N1b N    12.8800  -17.7800
            10  O5a O    14.0700  -19.8800
            11  C1c C    11.6900  -18.4800
            12  C6a C    10.5000  -17.7800
            13  C1b C    11.6900  -19.8800
            14  O1a O    10.5000  -20.5800
            15  N1a N    18.9000  -18.4800
            16  C5a C    18.9000  -15.6800
            17  N1b N    20.0900  -16.3800
            18  O5a O    18.9000  -14.2800
            19  C1c C    21.2800  -15.6800
            20  C6a C    22.4700  -16.3800
            21  O6a O     9.3100  -18.4800
            22  O6a O    10.5000  -16.3800
            23  O6a O    23.6600  -15.6800
            24  O6a O    22.4700  -17.7800
            25  C1b C    21.2800  -14.2800
            26  O1a O    22.4700  -13.5800
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   11  13 1 #Down
            14   13  14 1
            15    4  15 1
            16    5  16 1
            17   16  17 1
            18   16  18 2
            19   17  19 1
            20   19  20 1
            21   12  21 1
            22   12  22 2
            23   20  23 1
            24   20  24 2
            25   19  25 1 #Down
            26   25  26 1
///
ENTRY       D11638                      Drug
NAME        Lanraplenib succinate (USAN)
FORMULA     (C23H25N9O)2. (C4H6O4)3
EXACT_MASS  1240.5162
MOL_WEIGHT  1241.2727
REMARK      Chemical structure group: DG03069
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammatory diseases
DBLINKS     CAS: 1800047-00-0
            PubChem: 405226505
ATOM        90
            1   C8y C    15.3636  -19.6433
            2   C8x C    16.5564  -20.3449
            3   N4y N    17.7490  -19.6433
            4   C8y C    17.7490  -18.2402
            5   C8y C    16.5564  -17.5387
            6   N5x N    15.3638  -18.2402
            7   C8x C    19.0819  -20.0642
            8   C8x C    19.9238  -18.9418
            9   N5x N    19.0819  -17.8193
            10  N1b N    16.5564  -16.1356
            11  C8y C    17.8192  -15.4341
            12  C8y C    14.1010  -20.2747
            13  N5x N    12.9084  -19.5732
            14  C8y C    11.6456  -20.2747
            15  C8x C    11.6456  -21.6778
            16  N5x N    12.8382  -22.3793
            17  C8x C    14.1010  -21.6778
            18  N1a N    10.4530  -19.5732
            19  C8x C    19.0118  -16.1356
            20  C8x C    20.2744  -15.4341
            21  C8y C    20.2746  -14.0310
            22  C8x C    19.0118  -13.3294
            23  C8x C    17.8192  -14.0310
            24  N1y N    21.4672  -13.3996
            25  C1x C    22.6598  -14.1011
            26  C1x C    23.9226  -13.3996
            27  N1y N    23.9226  -11.9965
            28  C1x C    22.7300  -11.2950
            29  C1x C    21.4672  -11.9965
            30  C1y C    25.1152  -11.2950
            31  C1x C    26.4481  -11.6457
            32  O2x O    26.8690  -10.3128
            33  C1x C    25.5361   -9.9620
            34  O6a O    30.6600  -16.8700
            35  C6a C    31.8724  -17.5700
            36  C1b C    33.0679  -16.8796
            37  O6a O    31.8725  -18.9698
            38  C1b C    34.2553  -17.5651
            39  C6a C    35.4465  -16.8771
            40  O6a O    36.6360  -17.5638
            41  O6a O    35.4465  -15.4703
            42  C8y C    15.3636  -19.6433
            43  C8x C    16.5564  -20.3449
            44  N4y N    17.7490  -19.6433
            45  C8y C    17.7490  -18.2402
            46  C8y C    16.5564  -17.5387
            47  N5x N    15.3638  -18.2402
            48  N1b N    16.5564  -16.1356
            49  C8y C    17.8192  -15.4341
            50  C8x C    19.0118  -16.1356
            51  C8x C    20.2744  -15.4341
            52  C8y C    20.2746  -14.0310
            53  C8x C    19.0118  -13.3294
            54  C8x C    17.8192  -14.0310
            55  N1y N    21.4672  -13.3996
            56  C1x C    22.6598  -14.1011
            57  C1x C    23.9226  -13.3996
            58  N1y N    23.9226  -11.9965
            59  C1x C    22.7300  -11.2950
            60  C1x C    21.4672  -11.9965
            61  C1y C    25.1152  -11.2950
            62  C1x C    26.4481  -11.6457
            63  O2x O    26.8690  -10.3128
            64  C1x C    25.5361   -9.9620
            65  N5x N    19.0819  -17.8193
            66  C8x C    19.9238  -18.9418
            67  C8x C    19.0819  -20.0642
            68  C8y C    14.1010  -20.2747
            69  N5x N    12.9084  -19.5732
            70  C8y C    11.6456  -20.2747
            71  C8x C    11.6456  -21.6778
            72  N5x N    12.8382  -22.3793
            73  C8x C    14.1010  -21.6778
            74  N1a N    10.4530  -19.5732
            75  O6a O    30.6600  -16.8700
            76  C6a C    31.8724  -17.5700
            77  C1b C    33.0679  -16.8796
            78  C1b C    34.2553  -17.5651
            79  C6a C    35.4465  -16.8771
            80  O6a O    36.6360  -17.5638
            81  O6a O    35.4465  -15.4703
            82  O6a O    31.8725  -18.9698
            83  O6a O    30.6600  -16.8700
            84  C6a C    31.8724  -17.5700
            85  C1b C    33.0679  -16.8796
            86  C1b C    34.2553  -17.5651
            87  C6a C    35.4465  -16.8771
            88  O6a O    36.6360  -17.5638
            89  O6a O    35.4465  -15.4703
            90  O6a O    31.8725  -18.9698
BOND        97
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    4   9 2
            11    5  10 1
            12   10  11 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   14  18 1
            21   11  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   11  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   30  33 1
            39   42  43 2
            40   43  44 1
            41   44  45 1
            42   45  46 1
            43   46  47 2
            44   42  47 1
            45   44  67 1
            46   67  66 2
            47   66  65 1
            48   45  65 2
            49   46  48 1
            50   48  49 1
            51   42  68 1
            52   68  69 2
            53   69  70 1
            54   70  71 2
            55   71  72 1
            56   72  73 2
            57   68  73 1
            58   70  74 1
            59   49  50 2
            60   50  51 1
            61   51  52 2
            62   52  53 1
            63   53  54 2
            64   49  54 1
            65   52  55 1
            66   55  56 1
            67   56  57 1
            68   57  58 1
            69   58  59 1
            70   59  60 1
            71   55  60 1
            72   58  61 1
            73   61  62 1
            74   62  63 1
            75   63  64 1
            76   61  64 1
            77   34  35 1
            78   35  36 1
            79   35  37 2
            80   36  38 1
            81   38  39 1
            82   39  40 1
            83   39  41 2
            84   75  76 1
            85   76  77 1
            86   76  82 2
            87   77  78 1
            88   78  79 1
            89   79  80 1
            90   79  81 2
            91   83  84 1
            92   84  85 1
            93   84  90 2
            94   85  86 1
            95   86  87 1
            96   87  88 1
            97   87  89 2
BRACKET     1     8.1900  -23.5900    8.1900   -9.0300
            1    27.3700   -9.0300   27.3700  -23.5900
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10  11  19  20  21  22  23  24  25  26
            1   27  28  29  30  31  32  33   9   8   7  12  13  14  15  16  17
            1   18
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            1   74
            2    29.1900  -20.0200   29.1900  -14.4200
            2    37.9400  -14.4200   37.9400  -20.0200
            2  3
  ORIGINAL  2   34  35  36  38  39  40  41  37
  REPEAT    2   75  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90
///
ENTRY       D11639                      Drug
NAME        Foslinanib (USAN/INN)
FORMULA     C16H13FNO6P
EXACT_MASS  365.0465
MOL_WEIGHT  365.2497
EFFICACY    Antineoplastic, Vasculogenic mimicry inhibitor
DBLINKS     CAS: 1256037-60-1
            PubChem: 405226506
ATOM        25
            1   C8x C    10.0100  -10.7800
            2   C8y C    10.0100  -12.1800
            3   C8x C    11.2224  -12.8800
            4   C8y C    12.4349  -12.1800
            5   C8x C    12.4349  -10.7800
            6   C8x C    11.2224  -10.0800
            7   X   F     8.7976  -12.8800
            8   C8y C    13.6660  -12.8910
            9   N4x N    13.6657  -14.2799
            10  C8y C    14.8780  -14.9802
            11  C8y C    16.0906  -14.2805
            12  C8y C    16.0909  -12.8916
            13  C8x C    14.8786  -12.1913
            14  C8x C    14.8776  -16.3802
            15  C8x C    16.0899  -17.0805
            16  C8y C    17.3025  -16.3807
            17  C8y C    17.3028  -14.9807
            18  O5x O    17.3153  -12.1851
            19  O2a O    18.5050  -17.0755
            20  O2b O    18.5061  -14.2864
            21  P1b P    19.6960  -14.9738
            22  C1a C    18.5048  -18.4798
            23  O1c O    20.8864  -14.2868
            24  O1c O    19.6958  -16.3798
            25  O1c O    20.9084  -15.6738
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 2
            15   10  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   11  17 2
            20   12  18 2
            21   16  19 1
            22   17  20 1
            23   20  21 1
            24   19  22 1
            25   21  23 1
            26   21  24 2
            27   21  25 1
///
ENTRY       D11640                      Drug
NAME        Firsocostat (USAN/INN)
FORMULA     C28H31N3O8S
EXACT_MASS  569.1832
MOL_WEIGHT  569.626
EFFICACY    Acetyl-CoA carboxylase inhibitor
COMMENT     Treatment of metabolic disorders characterized by dysregulated fatty acid metabolism
TARGET      ACACA [HSA:31] [KO:K11262]
            ACACB [HSA:32] [KO:K01946]
DBLINKS     CAS: 1434635-54-7
            PubChem: 405226507
ATOM        40
            1   C8y C    18.2700  -13.0200
            2   N4y N    18.2700  -11.6200
            3   C8y C    19.5300  -10.9200
            4   C8y C    20.7200  -11.6200
            5   C8y C    20.7200  -13.0200
            6   N4y N    19.5300  -13.7200
            7   C1b C    19.5300  -15.1200
            8   C1c C    20.7200  -15.8200
            9   C8y C    22.0500  -11.1300
            10  C8y C    22.8900  -12.3200
            11  S2x S    22.0500  -13.4400
            12  C1d C    17.0800  -10.9200
            13  C1a C    17.0800   -9.5200
            14  C8y C    24.2200  -12.3200
            15  C1a C    22.4700   -9.8000
            16  N5x N    25.0600  -13.4400
            17  C8x C    26.3900  -13.0200
            18  C8x C    26.3900  -11.6200
            19  O2x O    25.0600  -11.2000
            20  O5x O    19.5300   -9.5200
            21  O5x O    17.0800  -13.7200
            22  C6a C    15.8900  -11.6200
            23  C1a C    15.8900  -10.2200
            24  O6a O    14.7000  -10.9200
            25  O6a O    15.8900  -13.0200
            26  O2a O    21.9100  -15.1200
            27  C1y C    23.1000  -15.8200
            28  C8y C    20.7200  -17.2200
            29  C8y C    19.5300  -17.9200
            30  C8x C    19.5300  -19.3200
            31  C8x C    20.7200  -20.0200
            32  C8x C    21.9100  -19.3200
            33  C8x C    21.9100  -17.9200
            34  C1x C    23.1000  -17.2200
            35  C1x C    24.2900  -17.9200
            36  O2x O    25.5500  -17.2200
            37  C1x C    25.5500  -15.8200
            38  C1x C    24.3600  -15.1200
            39  O2a O    18.2700  -17.2200
            40  C1a C    17.0800  -17.9900
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 1
            13    2  12 1
            14   12  13 1
            15   10  14 1
            16    9  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 1
            22    3  20 2
            23    1  21 2
            24   12  22 1
            25   12  23 1
            26   22  24 1
            27   22  25 2
            28    8  26 1
            29   26  27 1
            30    8  28 1 #Down
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   27  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   27  38 1
            43   29  39 1
            44   39  40 1
///
ENTRY       D11641                      Drug
NAME        Danicopan (JAN/USAN/INN)
FORMULA     C26H23BrFN7O3
EXACT_MASS  579.103
MOL_WEIGHT  580.4083
EFFICACY    Complement factor D inhibitor
COMMENT     Treatment of paroxysmal nocturnal hemoglobinuria and other complement-mediated diseases
TARGET      CFD [HSA:1675] [KO:K01334]
DBLINKS     CAS: 1903768-17-1
            PubChem: 405226508
ATOM        38
            1   C8x C    10.3600  -18.1300
            2   C8y C    10.3600  -19.5300
            3   C8x C    11.5500  -20.2300
            4   C8y C    12.8100  -19.5300
            5   C8y C    12.8100  -18.1300
            6   C8x C    11.5500  -17.4300
            7   C8y C    14.1400  -19.9500
            8   N5x N    14.9100  -18.8300
            9   N4y N    14.1400  -17.7100
            10  C5a C    14.5600  -21.2800
            11  C1a C    15.9600  -21.5600
            12  O5a O    13.6500  -22.3300
            13  C8y C     9.1700  -20.2300
            14  C8x C     7.9800  -19.5300
            15  N5x N     6.7200  -20.2300
            16  C8y C     6.7200  -21.6300
            17  N5x N     7.9100  -22.3300
            18  C8x C     9.1700  -21.6300
            19  C1a C     5.5300  -22.3300
            20  C1b C    14.5600  -16.3800
            21  C5a C    15.9600  -16.1000
            22  N1y N    16.8700  -17.1500
            23  O5a O    16.3800  -14.7700
            24  C1x C    16.5900  -18.5500
            25  C1y C    17.8500  -19.2500
            26  C1x C    18.8300  -18.2700
            27  C1y C    18.2700  -17.0100
            28  C8x C    21.8400  -14.9100
            29  C8y C    21.8400  -16.3100
            30  N5x N    23.0300  -17.0100
            31  C8y C    24.2900  -16.3100
            32  C8x C    24.2900  -14.9100
            33  C8x C    23.0300  -14.2100
            34  X   Br   25.4800  -17.0100
            35  N1b N    20.6500  -17.0100
            36  C5a C    19.4600  -16.3100
            37  O5a O    19.4600  -14.9100
            38  X   F    18.0442  -20.6365
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   10  12 2
            14    2  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   16  19 1
            22    9  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   31  34 1
            38   29  35 1
            39   35  36 1
            40   27  36 1 #Down
            41   36  37 2
            42   25  38 1 #Up
///
ENTRY       D11642                      Drug
NAME        Dilpacimab (USAN/INN)
FORMULA     C8888H13570N2342O2768S58
EXACT_MASS  199255.6888
MOL_WEIGHT  199378.648
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NFPMAWVRQA PGKGLEWVAT ISSSDGTTYY
            RDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARGY YNSPFAYWGQ GTLVTVSSAS
            TKGPEVQLVE SGGGLVQPGG SLRLSCAASG YTFTNYGMNW VRQAPGKGLE WVGWINTYTG
            EPTYAADFKR RFTFSLDTSK STAYLQMNSL RAEDTAVYYC AKYPHYYGSS HWYFDVWGQG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP
            APEAAGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            LPPSREEMTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASEDIY SNLAWYQQKP GKAPKLLIYD ￼TNNLADGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YNNYPPTFGQ GTKLEIKRTV AAPSVFIFPP
            DIQMTQSPSS LSASVGDRVT ITCSASQDIS NYLNWYQQKP GKAPKVLIYF TSSLHSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YSTVPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H220, H274-H330, H350-L334, H356-H'356, H359-H'359, H391-H451, H497-H555, H'22-H'96, H'146-H'220, H'274-H'330, H'350-L'334, H'391-H'451, H'497-H'555, L23-L88, L143-L208, L254-L314, L'23-L'88, L'143-L'208, L'254-L'314)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      DLL4 [HSA:54567] [KO:K06051]
            VEGFA [HSA:7422] [KO:K05448]
DBLINKS     CAS: 1791420-09-1
            PubChem: 405226509
///
ENTRY       D11643                      Drug
NAME        Budigalimab (USAN/INN)
FORMULA     C6468H9974N1714O2036S44
EXACT_MASS  145641.733
MOL_WEIGHT  145731.5234
SEQUENCE    (Heavy chain)
            EIQLVQSGAE VKKPGSSVKV SCKASGYTFT HYGMNWVRQA PGQGLEWVGW VNTYTGEPTY
            ADDFKGRLTF TLDTSTSTAY MELSSLRSED TAVYYCTREG EGLGFGDWGQ GTTVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPEAAGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DVVMTQSPLS LPVTPGEPAS ISCRSSQSIV HSHGDTYLEW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSHIP VTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L210, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'219, H'262-H'322, H'368-H'426, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
            Treatment of metastatic melanoma and non-small cell lung cancer
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2098225-93-3
            PubChem: 405226510
///
ENTRY       D11644                      Drug
NAME        Lurbinectedin (USAN/INN);
            Zepzelca (TN)
FORMULA     C41H44N4O10S
EXACT_MASS  784.2778
MOL_WEIGHT  784.8739
REMARK      ATC code: L01XX69
            Product: D11644<US>
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Small cell lung cancer [DS:H00013]
COMMENT     Tetrahydroisoquinoline alkaloid
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 497871-47-3
            PubChem: 405226511
ATOM        56
            1   C1z C    23.8000  -12.0400
            2   C8y C    25.0600  -12.7400
            3   C8y C    26.1800  -11.9700
            4   C1x C    26.1800  -10.5700
            5   C1x C    24.9200   -9.9400
            6   N1x N    23.8000  -10.6400
            7   C1y C    12.7400  -15.4000
            8   C1y C    14.1400  -15.4000
            9   N1y N    15.1200  -16.3800
            10  C1y C    15.1200  -17.7800
            11  C1y C    14.1400  -18.7600
            12  C8y C    12.7400  -18.7600
            13  C8y C    11.7600  -17.7800
            14  C1x C    11.7600  -16.3800
            15  C8x C    10.3600  -18.1300
            16  C8y C    10.0100  -19.5300
            17  C8y C    10.9900  -20.5100
            18  C8y C    12.3200  -20.1600
            19  C1y C    16.3100  -18.4800
            20  C8y C    17.5700  -17.7800
            21  C8y C    17.5700  -16.3800
            22  C1y C    16.3100  -15.6800
            23  C8y C    18.7600  -18.4800
            24  C8y C    19.9500  -17.7800
            25  C8y C    19.9500  -16.3800
            26  C8y C    18.7600  -15.6800
            27  O2x O    21.0000  -15.4700
            28  C1x C    20.4400  -14.2100
            29  O2x O    19.0400  -14.3500
            30  O1a O    14.6300  -14.0700
            31  N1y N    14.1400  -16.6600
            32  C1a C    12.7400  -16.6600
            33  O1a O    13.3000  -21.1400
            34  O2a O    10.6400  -21.8400
            35  C1a C     8.6800  -19.8800
            36  C1a C     9.3100  -22.1900
            37  C1x C    16.3100  -14.2800
            38  S2x S    16.3100  -22.4700
            39  O7x O    17.5000  -13.5800
            40  C7x C    17.5000  -12.1800
            41  O6a O    16.2400  -11.5500
            42  C1a C    21.1400  -18.4800
            43  C1x C    23.8000  -22.4700
            44  O7a O    18.7600  -19.8800
            45  C7a C    19.9500  -20.5800
            46  C1a C    21.1400  -19.8800
            47  O6a O    19.9500  -21.9800
            48  N4x N    25.4462  -14.0431
            49  C8y C    26.8049  -14.0785
            50  C8y C    27.2584  -12.7972
            51  C8x C    27.7143  -15.1429
            52  C8x C    29.0908  -14.8876
            53  C8y C    29.5443  -13.6063
            54  C8x C    28.6349  -12.5419
            55  O2a O    30.9211  -13.3509
            56  C1a C    31.8479  -14.4357
BOND        65
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14   7 1
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 2
            20   10  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24    9  22 1
            25   20  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   21  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   26  29 1
            34    8  30 1 #Down
            35    7  31 1 #Up
            36   11  31 1 #Up
            37   31  32 1
            38   18  33 1
            39   17  34 1
            40   16  35 1
            41   34  36 1
            42   22  37 1 #Up
            43   19  38 1 #Up
            44   37  39 1
            45   39  40 1
            46   40  41 2
            47   24  42 1
            48    1  40 1 #Down
            49    1  43 1 #Up
            50   38  43 1
            51   23  44 1
            52   44  45 1
            53   45  46 1
            54   45  47 2
            55    2  48 1
            56   48  49 1
            57   49  50 1
            58    3  50 1
            59   49  51 2
            60   51  52 1
            61   52  53 2
            62   53  54 1
            63   50  54 2
            64   53  55 1
            65   55  56 1
///
ENTRY       D11645            Mixture   Drug
NAME        Fluorescein sodium and benoxinate hydrochloride;
            Altafluor benox (TN)
COMPONENT   Benoxinate hydrochloride [DR:D01768], Fluorescein sodium [DR:D02024]
REMARK      ATC code: S01JA51
            Product: D11645<US>
EFFICACY    Ophthalmic surgery adjunct
DBLINKS     CAS: 91283-98-6
            PubChem: 405226512
///
ENTRY       D11646            Mixture   Drug
NAME        Benzoyl peroxide and erythromycin;
            Aktipak (TN)
COMPONENT   Benzoyl peroxide [DR:D03093], Erythromycin [DR:D00140]
REMARK      ATC code: D10AE51 D10AF52
            Product: D11646<US>
EFFICACY    Anti-acne
  DISEASE   Acne vulgaris [DS:H01445]
DBLINKS     CAS: 376597-09-0
            PubChem: 405226513
///
ENTRY       D11647            Mixture   Drug
NAME        Brompheniramine, pseudoephedrine and dextromethorphan;
            Bromfed (TN)
COMPONENT   (Brompheniramine maleate [DR:D00663] | Brompheniramine [DR:D07543]), (Pseudoephedrine hydrochloride [DR:D00485] | Pseudoephedrine [DR:D08449] | Pseudoephedrine polistirex [DR:D05648] | Pseudoephedrine sulfate [DR:D05649]), (Dextromethorphan hydrobromide [DR:D00848] | Dextromethorphan [DR:D03742] | Dextromethorphan polistirex [DR:D03744])
REMARK      Product: D11647<US>
EFFICACY    Antitussive
DBLINKS     PubChem: 405226514
///
ENTRY       D11648                      Drug
NAME        Volanesorsen (USAN/INN);
            Waylivra (TN)
FORMULA     C230H320N63O125P19S19
EXACT_MASS  7160.0328
MOL_WEIGHT  7165.0854
REMARK      ATC code: C10AX18
            Chemical structure group: DG03070
EFFICACY    Antihyperlipidemic, Apolipoprotein C3 inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of familial chylomicronemia syndrome
TARGET      APOC3 [HSA:345] [KO:K08759]
DBLINKS     CAS: 915430-78-3
            PubChem: 405226515
///
ENTRY       D11649                      Drug
NAME        Trientine tetrahydrochloride (USAN);
            Cuprior (TN)
FORMULA     C6H18N4. 4HCl
EXACT_MASS  290.0599
MOL_WEIGHT  292.0777
REMARK      ATC code: A16AX12
            Chemical structure group: DG03071
            Product (DG03071): D00736<JP/US>
EFFICACY    Chelating agent
COMMENT     Treatment of Wilson's disease
DBLINKS     CAS: 4961-40-4
            PubChem: 405226516
ATOM        14
            1   C1b C    17.2900  -14.2100
            2   C1b C    18.5500  -14.8400
            3   N1b N    16.1000  -14.9100
            4   N1b N    19.7400  -14.1400
            5   C1b C    14.8400  -14.2100
            6   C1b C    21.0000  -14.8400
            7   C1b C    13.6500  -14.9800
            8   C1b C    22.1900  -14.1400
            9   N1a N    12.4600  -14.2800
            10  N1a N    23.3800  -14.7700
            11  X   Cl   23.1700  -17.4300
            12  X   Cl   23.1700  -17.4300
            13  X   Cl   23.1700  -17.4300
            14  X   Cl   23.1700  -17.4300
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
BRACKET     1    21.4200  -18.2700   21.4200  -16.4500
            1    24.0800  -16.4500   24.0800  -18.2700
            1  4
  ORIGINAL  1   11
  REPEAT    1   12  13  14
///
ENTRY       D11650                      Drug
NAME        Volanesorsen sodium (USAN);
            Waylivra (TN)
FORMULA     C230H320N63O125P19S19. 19Na
EXACT_MASS  7596.8384
MOL_WEIGHT  7601.891
REMARK      ATC code: C10AX18
            Chemical structure group: DG03070
EFFICACY    Antihyperlipidemic, Apolipoprotein C3 inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of familial chylomicronemia syndrome
TARGET      APOC3 [HSA:345] [KO:K08759]
DBLINKS     CAS: 1573402-50-2
            PubChem: 405226517
///
ENTRY       D11651                      Drug
NAME        Edotreotide gallium Ga-68;
            Ga 68 Dotatoc (TN)
FORMULA     C65H92N14O18S2. Ga
EXACT_MASS  1488.5435
MOL_WEIGHT  1491.362
REMARK      ATC code: V09IX09
            Product: D11651<US>
EFFICACY    Diagnostic aid (tumor), Radioactive agent
COMMENT     Indicated for use with positron emission tomography (PET) for the localization of somatostatin receptor positive neuroendocrine tumors (NETs)
TARGET      SSTR2 [HSA:6752] [KO:K04218]
DBLINKS     PubChem: 405226518
ATOM        100
            1   C1y C    16.3963  -16.1160
            2   C5x C    16.3963  -17.4474
            3   N1x N    17.5174  -18.2181
            4   S3x S    18.7787  -16.1160
            5   C1x C    17.5174  -15.4153
            6   C1x C    21.0910  -16.1160
            7   S3x S    19.8998  -15.4153
            8   O5x O    22.3522  -18.2181
            9   O5x O    23.4733  -17.4474
            10  N1x N    23.4733  -16.1160
            11  C1y C    22.3522  -15.4153
            12  C5x C    24.6645  -18.2181
            13  N1x N    25.9258  -17.4474
            14  C1y C    25.9258  -16.1160
            15  C5x C    24.6645  -15.4153
            16  C5x C    22.3522  -19.5494
            17  N1x N    23.4733  -20.1801
            18  C1y C    24.6645  -19.5494
            19  N1x N    19.8998  -19.5494
            20  C1y C    21.0910  -20.1801
            21  C1y C    17.5174  -19.5494
            22  C5x C    18.7787  -20.1801
            23  C5a C    22.3522  -14.0840
            24  O5a O    23.4733  -13.3833
            25  N1b N    21.1610  -13.3833
            26  C1c C    21.1610  -11.9819
            27  C1b C    22.3522  -11.2812
            28  C1c C    19.9699  -11.2812
            29  O1a O    23.4733  -11.9819
            30  C1a C    18.8487  -11.9819
            31  O1a O    19.9699   -9.8798
            32  O5x O    24.6645  -14.0840
            33  C1c C    27.1170  -15.4153
            34  C1a C    28.2381  -16.1160
            35  O1a O    27.1170  -14.0840
            36  C1b C    25.8557  -20.1801
            37  C1b C    27.0469  -19.5494
            38  C1b C    28.1680  -20.1801
            39  C1b C    29.3592  -19.5494
            40  N1a N    30.4803  -20.1801
            41  C1b C    21.0910  -21.6515
            42  O5x O    18.7787  -21.6515
            43  C1b C    16.3963  -20.1801
            44  C8y C    16.3963  -21.6515
            45  C8x C    15.2051  -22.2822
            46  C8x C    15.2051  -23.6836
            47  C8y C    16.3963  -24.3843
            48  C8x C    17.5174  -23.6836
            49  C8x C    17.5174  -22.2822
            50  O1a O    16.3963  -25.7156
            51  O5x O    15.2051  -18.2181
            52  N1b N    15.2051  -15.4153
            53  C5a C    14.0139  -16.1160
            54  C1c C    12.8228  -15.4153
            55  O5a O    14.0139  -17.4474
            56  C1b C    11.7016  -16.1160
            57  C8y C    11.7016  -17.4474
            58  C8x C    10.4404  -18.2181
            59  C8x C    10.4404  -19.5494
            60  C8x C    11.7016  -20.1801
            61  C8x C    12.8228  -19.5494
            62  C8x C    12.8228  -18.2181
            63  C8y C    22.3522  -22.3522
            64  C8y C    22.8427  -23.7536
            65  C8y C    24.3142  -23.7536
            66  N4x N    24.7346  -22.2822
            67  C8x C    23.4733  -21.5114
            68  C8x C    22.1420  -24.9448
            69  C8x C    22.8427  -26.2061
            70  C8x C    24.3142  -26.2061
            71  C8x C    25.0149  -24.9448
            72  N1b N    12.8228  -14.0139
            73  C5a C    14.0840  -13.3132
            74  O5a O    15.2752  -14.0139
            75  C1b C    14.0840  -11.8418
            76  N1y N    12.8228  -11.1411
            77  C1x C    11.9118  -12.8928
            78  C1x C    10.6506  -12.8928
            79  N1y N    10.4404  -11.6316
            80  C1x C     9.1791  -11.1411
            81  C1x C     9.1791   -9.9499
            82  C1x C    14.7847  -10.3703
            83  C1x C    14.7847   -9.0390
            84  N1y N    13.5235   -8.6886
            85  C1x C    13.2432   -7.3573
            86  C1x C    12.0520   -7.3573
            87  N1y N    10.9309   -9.0390
            88  C1b C    14.7847   -7.9879
            89  C6a C    15.9759   -8.6886
            90  O6a O    17.2371   -7.9879
            91  O6a O    15.9759  -10.0900
            92  C6a C     7.9879  -11.6316
            93  C1b C     9.2492  -12.3323
            94  O6a O     6.7968  -12.3323
            95  O6a O     7.9879  -10.1601
            96  C1b C     9.7397   -8.3383
            97  C6a C     9.7397   -6.8668
            98  O6a O    10.9309   -6.1661
            99  O6a O     8.5485   -6.1661
            100 Z   Ga   11.2700  -10.4300
BOND        104
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7    10  11 1
            8     6  11 1
            9     9  12 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14    8  16 2
            15   16  17 1
            16   17  18 1
            17   18  12 1
            18   19  20 1
            19   16  20 1
            20    3  21 1
            21   21  22 1
            22   19  22 1
            23   11  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1 #Up
            28   26  28 1
            29   27  29 1
            30   28  30 1
            31   28  31 1 #Up
            32   15  32 2
            33   14  33 1
            34   33  34 1
            35   33  35 1
            36   18  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   20  41 1
            42   22  42 2
            43   21  43 1
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   44  49 1
            51   47  50 1
            52    2  51 2
            53    1  52 1
            54   52  53 1
            55   53  54 1
            56   53  55 2
            57   54  56 1
            58   56  57 1
            59   57  58 2
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   57  62 1
            65   41  63 1
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 1
            70   63  67 2
            71   64  68 1
            72   68  69 2
            73   69  70 1
            74   70  71 2
            75   65  71 1
            76   54  72 1
            77   72  73 1
            78   73  74 2
            79   73  75 1
            80   75  76 1
            81   80  81 1
            82   81  87 1
            83   77  78 1
            84   82  83 1
            85   83  84 1
            86   78  79 1
            87   84  85 1
            88   85  86 1
            89   79  80 1
            90   86  87 1
            91   77  76 1
            92   82  76 1
            93   88  89 1
            94   88  84 1
            95   89  90 1
            96   89  91 2
            97   92  93 1
            98   93  79 1
            99   92  94 1
            100  92  95 2
            101  87  96 1
            102  96  97 1
            103  97  98 1
            104  97  99 2
///
ENTRY       D11652                      Drug
NAME        Tenapanor (USAN/INN)
FORMULA     C50H66Cl4N8O10S2
EXACT_MASS  1142.3097
MOL_WEIGHT  1145.0486
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: A06AX08
            Chemical structure group: DG03072
            Product (DG03072): D11653<US>
EFFICACY    Constipation-related diseases agent, Sodium/hydrogen exchanger 3 inhibitor
TARGET      SLC9A3 (NHE3) [HSA:6550] [KO:K12040]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 1234423-95-0
            PubChem: 405226519
ATOM        74
            1   C8x C     3.2200  -12.1100
            2   C8y C     3.2200  -13.5100
            3   C8x C     4.4100  -14.2100
            4   C8y C     5.6700  -13.5100
            5   C8y C     5.6700  -12.1100
            6   C8y C     4.4100  -11.4100
            7   C1y C     6.8600  -14.2100
            8   C1x C     8.0500  -13.5100
            9   N1y N     8.0500  -12.1100
            10  C1x C     6.8600  -11.4100
            11  X   Cl    4.4100  -10.0100
            12  X   Cl    2.0300  -14.2100
            13  C1a C     9.2400  -11.4100
            14  C8y C     6.8600  -15.6100
            15  C8x C     5.6700  -16.3100
            16  C8x C     5.6700  -17.7100
            17  C8x C     6.8600  -18.4100
            18  C8y C     8.0500  -17.7100
            19  C8x C     8.0500  -16.3100
            20  S4a S     9.2400  -18.4100
            21  N1b N    10.4300  -17.7100
            22  C1b C    11.6200  -18.4100
            23  C1b C    12.8100  -17.7100
            24  O2a O    12.8100  -16.3100
            25  O3c O     8.5400  -19.6000
            26  O3c O     9.9400  -19.6000
            27  C1b C    14.0000  -15.6100
            28  C1b C    14.0000  -14.2100
            29  O2a O    15.1900  -13.5100
            30  C1b C    16.3800  -14.2100
            31  C1b C    16.3800  -15.6100
            32  N1b N    17.5700  -16.3100
            33  C5a C    17.5700  -17.7100
            34  N1b N    18.7600  -18.4100
            35  O5a O    16.3800  -18.4100
            36  C1b C    19.9500  -17.7100
            37  C1b C    21.1400  -18.4100
            38  C1b C    22.5400  -18.4100
            39  C8x C    40.6000  -12.0400
            40  C8y C    40.6000  -13.5100
            41  C8x C    39.4100  -14.2100
            42  C8y C    38.0800  -13.5100
            43  C8y C    38.0800  -12.0400
            44  C8y C    39.4100  -11.3400
            45  C1y C    36.8900  -14.2100
            46  C1x C    35.7000  -13.5100
            47  N1y N    35.7000  -12.0400
            48  C1x C    36.8900  -11.3400
            49  X   Cl   39.4100   -9.9400
            50  X   Cl   41.7900  -14.2100
            51  C1a C    34.5100  -11.3400
            52  C8y C    36.8900  -15.6100
            53  C8x C    38.0800  -16.3100
            54  C8x C    38.0800  -17.7100
            55  C8x C    36.8900  -18.4100
            56  C8y C    35.7000  -17.7100
            57  C8x C    35.7000  -16.3100
            58  S4a S    34.5100  -18.4100
            59  N1b N    33.3200  -17.7100
            60  C1b C    32.1300  -18.4100
            61  C1b C    30.9400  -17.7100
            62  O2a O    30.9400  -16.3100
            63  O3c O    35.2100  -19.6000
            64  O3c O    33.8100  -19.6000
            65  C1b C    29.6800  -15.6100
            66  C1b C    29.6800  -14.2100
            67  O2a O    28.4900  -13.5100
            68  C1b C    27.3000  -14.2100
            69  C1b C    27.3000  -15.6100
            70  N1b N    26.1100  -16.3100
            71  C5a C    26.1100  -17.7100
            72  N1b N    24.9200  -18.4100
            73  O5a O    27.3000  -18.4100
            74  C1b C    23.7300  -17.7100
BOND        79
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13    2  12 1
            14    9  13 1
            15    7  14 1 #Up
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 2
            28   20  26 2
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   44  49 1
            53   40  50 1
            54   47  51 1
            55   45  52 1 #Down
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   52  57 1
            62   56  58 1
            63   58  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67   58  63 2
            68   58  64 2
            69   62  65 1
            70   65  66 1
            71   66  67 1
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   71  73 2
            78   72  74 1
            79   74  38 1
///
ENTRY       D11653                      Drug
NAME        Tenapanor hydrochloride (JAN/USAN);
            Ibsrela (TN)
FORMULA     C50H66Cl4N8O10S2. 2HCl
EXACT_MASS  1214.2631
MOL_WEIGHT  1217.9705
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02925  CYP3A5 substrate
REMARK      ATC code: A06AX08
            Chemical structure group: DG03072
            Product (DG03072): D11653<US>
EFFICACY    Constipation-related diseases agent, Sodium/hydrogen exchanger 3 inhibitor
  DISEASE   Irritable bowel syndrome with constipation [DS:H01615]
COMMENT     Treatment of constipation-related diseases, diseases of sodium and fluid overload
TARGET      SLC9A3 (NHE3) [HSA:6550] [KO:K12040]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP3A5 [HSA:1577]
INTERACTION  
DBLINKS     CAS: 1234365-97-9
            PubChem: 405226520
ATOM        76
            1   C8x C     2.9563  -13.5385
            2   C8y C     2.9563  -14.9414
            3   C8x C     4.1488  -15.6429
            4   C8y C     5.4114  -14.9414
            5   C8y C     5.4114  -13.5385
            6   C8y C     4.1488  -12.8371
            7   C1y C     6.6039  -15.6429
            8   C1x C     7.7963  -14.9414
            9   N1y N     7.7963  -13.5385
            10  C1x C     6.6039  -12.8371
            11  X   Cl    4.1488  -11.4342
            12  X   Cl    1.7638  -15.6429
            13  C1a C     9.0590  -12.8371
            14  C8y C     6.6039  -17.0458
            15  C8x C     5.4114  -17.7472
            16  C8x C     5.4114  -19.1502
            17  C8x C     6.6039  -19.8516
            18  C8y C     7.7963  -19.1502
            19  C8x C     7.7963  -17.7472
            20  S4a S     9.0590  -19.8516
            21  N1b N    10.2514  -19.1502
            22  C1b C    11.4439  -19.8516
            23  C1b C    12.6364  -19.1502
            24  O2a O    12.6364  -17.7472
            25  O3c O     8.2874  -21.0441
            26  O3c O     9.7604  -21.0441
            27  C1b C    13.8288  -17.0458
            28  C1b C    13.8288  -15.6429
            29  O2a O    15.0213  -14.9414
            30  C1b C    16.2138  -15.6429
            31  C1b C    16.2138  -17.0458
            32  N1b N    17.4063  -17.7472
            33  C5a C    17.4063  -19.1502
            34  N1b N    18.5987  -19.8516
            35  O5a O    16.2138  -19.8516
            36  C1b C    19.7912  -19.1502
            37  C1b C    20.9837  -19.8516
            38  C1b C    22.3866  -19.8516
            39  C8x C    40.5543  -13.4684
            40  C8y C    40.5543  -14.9414
            41  C8x C    39.3618  -15.6429
            42  C8y C    38.0290  -14.9414
            43  C8y C    38.0290  -13.4684
            44  C8y C    39.3618  -12.7669
            45  C1y C    36.8366  -15.6429
            46  C1x C    35.6441  -14.9414
            47  N1y N    35.6441  -13.4684
            48  C1x C    36.8366  -12.7669
            49  X   Cl   39.3618  -11.3640
            50  X   Cl   41.7468  -15.6429
            51  C1a C    34.4516  -12.7669
            52  C8y C    36.8366  -17.0458
            53  C8x C    38.0290  -17.7472
            54  C8x C    38.0290  -19.1502
            55  C8x C    36.8366  -19.8516
            56  C8y C    35.6441  -19.1502
            57  C8x C    35.6441  -17.7472
            58  S4a S    34.4516  -19.8516
            59  N1b N    33.2592  -19.1502
            60  C1b C    32.0667  -19.8516
            61  C1b C    30.8742  -19.1502
            62  O2a O    30.8742  -17.7472
            63  O3c O    35.1531  -21.0441
            64  O3c O    33.7502  -21.0441
            65  C1b C    29.6116  -17.0458
            66  C1b C    29.6116  -15.6429
            67  O2a O    28.4191  -14.9414
            68  C1b C    27.2266  -15.6429
            69  C1b C    27.2266  -17.0458
            70  N1b N    26.0342  -17.7472
            71  C5a C    26.0342  -19.1502
            72  N1b N    24.7715  -19.8516
            73  O5a O    27.2266  -19.8516
            74  C1b C    23.5791  -19.1502
            75  X   Cl   21.9100  -12.2500
            76  X   Cl   21.9100  -14.1400
BOND        79
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 1
            13    2  12 1
            14    9  13 1
            15    7  14 1 #Up
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 2
            28   20  26 2
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   44  49 1
            53   40  50 1
            54   47  51 1
            55   45  52 1 #Down
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   55  56 1
            60   56  57 2
            61   52  57 1
            62   56  58 1
            63   58  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67   58  63 2
            68   58  64 2
            69   62  65 1
            70   65  66 1
            71   66  67 1
            72   67  68 1
            73   68  69 1
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   71  73 2
            78   72  74 1
            79   74  38 1
///
ENTRY       D11654            Mixture   Drug
NAME        Ethinylestradiol and segesterone;
            Annovera (TN)
COMPONENT   Ethinyl estradiol [DR:D00554], (Segesterone acetate [DR:D10986] | Segesterone [DR:D10987])
REMARK      Product: D11654<US>
EFFICACY    Contraceptive
DBLINKS     PubChem: 405226521
///
ENTRY       D11655            Mixture   Drug
NAME        Ethinylestradiol and etonogestrel;
            Nuvaring (TN);
            Eluryng (TN)
COMPONENT   Ethinyl estradiol [DR:D00554], Etonogestrel [DR:D04104]
REMARK      Product: D11655<US>
EFFICACY    Contraceptive
DBLINKS     CAS: 131562-74-8
            PubChem: 405226522
///
ENTRY       D11656            Mixture   Drug
NAME        Azelastine hydrochloride and fluticasone propionate;
            Dymista (TN)
COMPONENT   Azelastine hydrochloride [DR:D00659], Fluticasone propionate [DR:D01708]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D11656<US>
EFFICACY    Antiallergic
  DISEASE   Seasonal allergic rhinitis [DS:H01360]
COMMENT     Fluticasone propionate is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1417803-89-4
            PubChem: 405226523
///
ENTRY       D11657            Mixture   Drug
NAME        Hydrocortisone acetate and pramoxine hydrochloride;
            Hydrocortisone acetate and pramocaine hydrochloride;
            Pramosone (TN)
COMPONENT   Hydrocortisone acetate [DR:D00165], Pramoxine hydrochloride [DR:D00739]
REMARK      Product: D11657<US>
EFFICACY    Anti-inflammatory
DBLINKS     CAS: 78457-00-8
            PubChem: 405226524
///
ENTRY       D11658                      Drug
NAME        Duvelisib hydrate (JAN);
            Copiktra (TN)
FORMULA     C22H17ClN6O. H2O
EXACT_MASS  434.1258
MOL_WEIGHT  434.8783
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
REMARK      ATC code: L01EM04
            Chemical structure group: DG03073
            Product (DG03073): D11658<US>
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
  DISEASE   Chronic lymphocytic leukemia [DS:H00005]
TARGET      PIK3CD [HSA:5293] [KO:K00922]
            PIK3CG [HSA:5294] [KO:K21289]
INTERACTION  
DBLINKS     PubChem: 405226525
ATOM        31
            1   N5x N    18.8248  -19.6646
            2   C8x C    18.8248  -21.0642
            3   N5x N    20.0145  -21.7640
            4   C8y C    21.2042  -21.0642
            5   C8y C    21.2042  -19.6646
            6   C8y C    20.0145  -18.9648
            7   N5x N    22.5338  -21.4841
            8   C8x C    23.3736  -20.3644
            9   N4x N    22.5338  -19.1748
            10  N1b N    20.0145  -17.5652
            11  C1c C    18.8248  -16.8654
            12  C1a C    17.5652  -17.4952
            13  C8y C    18.8248  -15.4658
            14  C8x C    20.0145  -14.7660
            15  C8y C    20.0145  -13.3663
            16  C8y C    18.8248  -12.6665
            17  C8y C    17.5652  -13.3663
            18  N4y N    17.5652  -14.7660
            19  C8y C    16.3755  -15.4658
            20  C8x C    15.1159  -14.7660
            21  C8x C    13.9262  -15.4658
            22  C8x C    13.9262  -16.8654
            23  C8x C    15.1159  -17.5652
            24  C8x C    16.3755  -16.8654
            25  C8x C    21.2042  -12.6665
            26  C8x C    21.2042  -11.2669
            27  C8x C    20.0145  -10.5671
            28  C8y C    18.8248  -11.2669
            29  O5x O    16.3755  -12.6665
            30  X   Cl   17.5652  -10.5671
            31  O0  O    24.3600  -15.6100
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1 #Up
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   15  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   16  28 2
            33   17  29 2
            34   28  30 1
///
ENTRY       D11659                      Drug
NAME        Tolvaptan sodium phosphate (JAN);
            Samtasu (TN)
FORMULA     C26H24ClN2O6P. 2Na
EXACT_MASS  572.0856
MOL_WEIGHT  572.8849
CLASS       Cardiovascular agent
             DG01506  Arginine vasopressin receptor 2 (AVPR2) antagonist
REMARK      Therapeutic category: 2139
            ATC code: C03XA01
            Chemical structure group: DG03074
            Product (DG03074): D01213<JP/US> D11659<JP>
EFFICACY    Diuretic, Vasopressin V2 receptor antagonist
TARGET      AVPR2 [HSA:554] [KO:K04228]
INTERACTION  
DBLINKS     PubChem: 405226526
ATOM        38
            1   C1x C    12.7280  -16.5743
            2   C1x C    11.8888  -15.4554
            3   C1x C    12.2384  -14.1266
            4   C1y C    13.4972  -13.5672
            5   N1y N    14.1266  -16.5743
            6   C8y C    14.7560  -14.1966
            7   C8y C    15.0358  -15.5253
            8   C8x C    16.3645  -15.9449
            9   C8x C    17.4135  -15.0358
            10  C8y C    17.1338  -13.6371
            11  C8x C    15.8051  -13.2175
            12  O2b O    13.4972  -12.1685
            13  X   Cl   18.1828  -12.7280
            14  O5a O    14.1266  -19.0220
            15  C5a C    14.8260  -17.8331
            16  C8y C    16.2247  -17.8331
            17  C8y C    16.9240  -19.0220
            18  C8x C    18.3227  -19.0220
            19  C8y C    19.0220  -17.7632
            20  C8x C    18.3227  -16.5743
            21  C8x C    16.9240  -16.5743
            22  C1a C    16.2247  -20.2109
            23  N1b N    20.4906  -17.7632
            24  C5a C    21.1900  -16.5743
            25  C8y C    22.5886  -16.5743
            26  O5a O    20.4906  -15.3854
            27  C8y C    23.2880  -17.8331
            28  C8x C    24.6866  -17.8331
            29  C8x C    25.3860  -16.5743
            30  C8x C    24.6866  -15.3854
            31  C8x C    23.2880  -15.3854
            32  C1a C    22.5886  -19.0220
            33  P1b P    13.4972  -10.7685
            34  O1c O    13.4972   -9.3685 #-
            35  O1c O    12.0972  -10.7685
            36  O1c O    14.8972  -10.7685 #-
            37  Z   Na   17.2900  -10.6400 #+
            38  Z   Na   16.1000   -9.1000 #+
BOND        39
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    4  12 1 #Up
            14   10  13 1
            15   14  15 2
            16    5  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   17  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   27  32 1
            36   12  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 1
///
ENTRY       D11660                      Drug
NAME        Redasemtide trifluoroacetate (JAN)
FORMULA     C224H351N65O64S3. (C2HF3O2)x
EFFICACY    Stroke treatment
DBLINKS     PubChem: 405226527
///
ENTRY       D11661                      Drug
NAME        Bendamustine hydrochloride hydrate (JAN);
            Bendamustine hydrochloride monohydrate;
            Treakisym (TN)
FORMULA     C16H21Cl2N3O2. HCl. H2O
EXACT_MASS  411.0883
MOL_WEIGHT  412.7391
CLASS       Antineoplastic
             DG01677  Alkylating agent
              DG01678  Nitrogen mustard analog
REMARK      Therapeutic category: 4219
            ATC code: L01AA09
            Chemical structure group: DG00678
            Product (DG00678): D07085<JP/US> D11661<JP>
EFFICACY    Antineoplastic, Alkylating agent
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 1374784-02-7
            PubChem: 405226528
ATOM        25
            1   C8y C    15.0648  -15.6955
            2   N1c N    13.9437  -16.3962
            3   C1b C    13.9437  -17.7275
            4   C1b C    12.6825  -15.6955
            5   C1b C    12.6825  -14.2240
            6   X   Cl   11.4913  -13.5233
            7   C1b C    15.1349  -18.4282
            8   X   Cl   15.1349  -19.8295
            9   C8x C    16.3261  -16.3962
            10  C8y C    17.5173  -15.6955
            11  C8y C    17.5173  -14.2941
            12  C8x C    16.2560  -13.5934
            13  C8x C    15.0648  -14.2941
            14  N5x N    18.8486  -16.1159
            15  C8y C    19.6894  -14.9948
            16  N4y N    18.8486  -13.8036
            17  C1b C    21.0908  -14.9948
            18  C1b C    21.7915  -16.1859
            19  C1b C    23.1928  -16.1859
            20  C6a C    23.8935  -17.3771
            21  O6a O    25.2949  -17.3771
            22  O6a O    23.1928  -18.6384
            23  C1a C    19.2690  -12.5424
            24  X   Cl   25.7854  -13.3131
            25  O0  O    26.2500  -15.3300
BOND        24
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   10  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   16  23 1
///
ENTRY       D11662                      Drug
NAME        Valemetostat tosilate (JAN);
            Valemetostat tosylate
FORMULA     C26H34ClN3O4. C7H8O3S
EXACT_MASS  659.2432
MOL_WEIGHT  660.2205
REMARK      Chemical structure group: DG03075
EFFICACY    Antineoplastic, histone methyltransferase inhibitor
TARGET      EZH [HSA:2145 2146] [KO:K17451 K11430]
DBLINKS     CAS: 1809336-93-3
            PubChem: 405226529
ATOM        45
            1   C8x C    27.1031  -15.4775
            2   C8y C    27.1031  -16.8782
            3   N4x N    25.9125  -17.5785
            4   C8y C    24.6519  -16.8782
            5   C8y C    24.6519  -15.4775
            6   C8y C    25.9125  -14.7772
            7   C1b C    23.4614  -14.7772
            8   N1b N    22.2708  -15.4775
            9   C5a C    21.0802  -14.7772
            10  C8y C    19.8896  -15.4775
            11  O5a O    21.0802  -13.3765
            12  C8x C    19.8896  -16.8782
            13  C8y C    18.6990  -17.5785
            14  C8y C    17.5085  -16.8782
            15  C8y C    17.5085  -15.4775
            16  C8y C    18.6990  -14.7772
            17  C1a C    18.6990  -13.3765
            18  X   Cl   18.6990  -18.9792
            19  O2x O    16.1778  -17.2984
            20  C1z C    15.3374  -16.1778
            21  O2x O    16.1778  -14.9873
            22  C1y C    13.9367  -16.1778
            23  C1a C    14.7071  -17.4384
            24  C1x C    13.2364  -17.3684
            25  C1x C    11.8357  -17.3684
            26  C1y C    11.1354  -16.1778
            27  C1x C    11.8357  -14.9172
            28  C1x C    13.2364  -14.9172
            29  N1c N     9.7347  -16.1778
            30  C1a C     9.0344  -17.3684
            31  C1a C     9.0344  -14.9873
            32  C1a C    25.9125  -13.3765
            33  O5x O    23.4614  -17.5785
            34  C1a C    28.2937  -17.5785
            35  C8x C    31.2200  -16.3100
            36  C8x C    31.2200  -17.7100
            37  C8y C    32.4324  -18.4100
            38  C8x C    33.6449  -17.7100
            39  C8x C    33.6449  -16.3100
            40  C8y C    32.4324  -15.6100
            41  C1a C    32.4324  -19.8098
            42  S4a S    32.4324  -14.2102
            43  O1d O    31.0324  -14.2102
            44  O1d O    33.8324  -14.2102
            45  O1d O    32.4324  -12.8102
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   16  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   15  21 1
            24   20  22 1
            25   20  23 1 #Up
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  28 1
            32   26  29 1 #Down
            33   29  30 1
            34   29  31 1
            35    6  32 1
            36    4  33 2
            37    2  34 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
            44   37  41 1
            45   40  42 1
            46   42  43 2
            47   42  44 2
            48   42  45 1
///
ENTRY       D11663                      Drug
NAME        Onatasertib (USAN)
FORMULA     C21H27N5O3
EXACT_MASS  397.2114
MOL_WEIGHT  397.4708
CLASS       Antineoplastic
             DG01597  mTOR inhibitor
EFFICACY    Antineoplastic, mTOR inhibitor
TARGET      MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1228013-30-6
            PubChem: 405226530
ATOM        29
            1   C8y C    17.5000  -15.8900
            2   C8y C    17.5000  -17.2900
            3   N1x N    18.6900  -17.9900
            4   C1x C    19.9500  -17.2900
            5   C5x C    19.9500  -15.8900
            6   N1y N    18.6900  -15.1900
            7   N5x N    16.3100  -15.1900
            8   C8y C    15.0500  -15.8900
            9   C8x C    15.0500  -17.2900
            10  N5x N    16.3100  -17.9900
            11  C8y C    13.8600  -15.1900
            12  C8x C    13.8600  -13.7900
            13  N5x N    12.6000  -13.0900
            14  C8y C    11.4100  -13.7900
            15  C8x C    11.4100  -15.1900
            16  C8x C    12.6000  -15.8900
            17  C1d C    10.2200  -13.0900
            18  O1a O     8.9600  -12.3900
            19  O5x O    21.1400  -15.1900
            20  C1y C    18.6900  -13.7900
            21  C1x C    19.8800  -13.0900
            22  C1x C    19.8800  -11.6900
            23  C1y C    18.6900  -10.9900
            24  C1x C    17.5000  -11.6900
            25  C1x C    17.5000  -13.0900
            26  O2a O    18.6900   -9.5900
            27  C1a C    17.5000   -8.8900
            28  C1a C    10.9149  -11.8746
            29  C1a C     9.5251  -14.3054
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21    5  19 2
            22   20   6 1 #Up
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1 #Down
            30   26  27 1
            31   17  28 1
            32   17  29 1
///
ENTRY       D11664                      Drug
NAME        Clazosentan (USAN/INN)
FORMULA     C25H23N9O6S
EXACT_MASS  577.1492
MOL_WEIGHT  577.5718
CLASS       Cardiovascular agent
             DG01502  Endothelin receptor antagonist
REMARK      Chemical structure group: DG03076
            Product (DG03076): D07682<JP>
EFFICACY    Vasodilator, Endothelin receptor type A antagonist
COMMENT     Treatment of aneurysmal subarachnoid hemorrhage
TARGET      EDNRA [HSA:1909] [KO:K04197]
INTERACTION  
DBLINKS     CAS: 180384-56-9
            PubChem: 405226531
ATOM        41
            1   C8y C    16.2400  -12.0400
            2   N5x N    15.0500  -11.3400
            3   C8x C    13.7900  -12.0400
            4   C8y C    13.7900  -13.4400
            5   C8x C    15.0500  -14.1400
            6   C8x C    16.2400  -13.4400
            7   N5x N    17.4300  -14.1400
            8   C8y C    18.6900  -13.4400
            9   N1b N    18.6900  -12.0400
            10  O2a O    21.0700  -16.2400
            11  C1b C    21.0700  -17.6400
            12  C1b C    22.1900  -18.3400
            13  O1a O    23.3800  -17.6400
            14  C8x C    23.3800  -16.2400
            15  C8x C    22.1900  -15.5400
            16  C8y C    16.2400  -16.2400
            17  C8x C    15.0500  -15.5400
            18  C8x C    13.7900  -16.2400
            19  N5x N    13.7900  -17.6400
            20  C8y C    15.0500  -18.3400
            21  C8x C    16.2400  -17.6400
            22  C8y C    17.4300  -15.5400
            23  N5x N    18.6200  -16.2400
            24  C8y C    22.1900  -14.1400
            25  C8x C    24.5700  -15.5400
            26  C8x C    24.5700  -14.1400
            27  C8y C    23.3800  -13.4400
            28  C8y C    19.8800  -14.1400
            29  C8y C    19.8800  -15.5400
            30  O2a O    21.0700  -13.4400
            31  O2a O    23.3800  -12.0400
            32  C1a C    12.6000  -14.1400
            33  O3c O    18.5500  -10.5000
            34  C1a C    24.6400  -11.3400
            35  S4a S    17.4300  -11.3400
            36  O3c O    16.1000  -10.5000
            37  C8y C    15.0500  -19.7400
            38  N5x N    13.9300  -20.5800
            39  N5x N    14.3500  -21.9100
            40  N5x N    15.8200  -21.9100
            41  N4x N    16.1700  -20.5100
BOND        45
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   20  37 1
            41   38  39 1
            42   39  40 2
            43   40  41 1
            44   37  41 1
            45   37  38 2
///
ENTRY       D11665                      Drug
NAME        Exicorilant (USAN/INN)
FORMULA     C26H23F4N7O3S
EXACT_MASS  589.1519
MOL_WEIGHT  589.5645
EFFICACY    Antineoplastic, Glucocorticoid receptor antagonist
COMMENT     Treatment of prostate cancer and other solid tumors
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 1781244-77-6
            PubChem: 405226532
ATOM        41
            1   C8y C    14.9962  -16.1174
            2   C8y C    14.9962  -17.5189
            3   C1x C    16.1874  -18.2196
            4   C1y C    17.4488  -17.5189
            5   C1z C    17.4488  -16.1174
            6   C1x C    16.1874  -15.4166
            7   C1x C    18.6401  -18.2196
            8   C1x C    19.8313  -17.5189
            9   N1y N    19.8313  -16.1174
            10  C1x C    18.6401  -15.4166
            11  C5a C    17.4488  -14.7159
            12  O5a O    18.6401  -14.0151
            13  C8y C    16.2575  -14.0151
            14  C8x C    16.2575  -12.6136
            15  C8y C    14.9962  -11.9128
            16  C8x C    13.8049  -12.6136
            17  C8x C    13.8049  -14.0151
            18  N5x N    14.9962  -14.7159
            19  S4a S    21.0226  -15.4166
            20  C8y C    22.2138  -16.1174
            21  C8x C    22.2138  -17.5189
            22  N5x N    23.4752  -18.0094
            23  N4y N    24.3862  -16.8882
            24  N5x N    23.6154  -15.7670
            25  O3c O    22.0737  -14.4356
            26  O3c O    20.3218  -14.2253
            27  C1a C    25.8578  -16.8882
            28  C1d C    14.9962  -10.5113
            29  X   F    13.5947  -10.5113
            30  X   F    16.3977  -10.5113
            31  X   F    14.9962   -9.1098
            32  C8x C    13.6647  -15.6969
            33  N5x N    12.8238  -16.8181
            34  N4y N    13.6647  -18.0094
            35  C8y C    13.2443  -19.2708
            36  C8x C    11.9128  -19.6212
            37  C8x C    11.4223  -20.9525
            38  C8y C    12.4034  -22.0036
            39  C8x C    13.7348  -21.6532
            40  C8x C    14.1553  -20.3218
            41  X   F    11.9829  -23.2650
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    5  11 1 #Up
            13   11  12 2
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21    9  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   20  24 2
            28   19  25 2
            29   19  26 2
            30   23  27 1
            31   15  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35    1  32 1
            36   32  33 2
            37   33  34 1
            38    2  34 1
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   38  41 1
///
ENTRY       D11666                      Drug
NAME        Nipocalimab (USAN)
FORMULA     C6266H9722N1670O1992S46
EXACT_MASS  141707.7937
MOL_WEIGHT  141795.2227
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS TYAMGWVRQA PGKGLEWVSS IGASGSQTRY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARLA IGDSYWGQGT MVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYASTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPG
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTGSDVG SYNLVSWYQQ HPGKAPKLMI YGDSERPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC SSYAGSGIYV FGTGTKVTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHKSYSCQVT HEGSTVEKTV APTECS
            (disulfide bridge: H22-H96, H143-H199, H219-L215, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'215, H'260-H'320, H'366-H'424, L22-L90, L138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment, Anti-Fc receptor antibody
COMMENT     Monoclonal antibody
            Treatment of diseases mediated by pathogenic IgG autoantibodies and alloantibodies
TARGET      FCGRT [HSA:2217] [KO:K24019]
DBLINKS     CAS: 2211985-36-1
            PubChem: 405226533
///
ENTRY       D11667                      Drug
NAME        Miricorilant (USAN/INN)
FORMULA     C24H23F3N2O2
EXACT_MASS  428.1712
MOL_WEIGHT  428.4468
EFFICACY    Glucocorticoid receptor modulator, Mineralocorticoid receptor antagonist
COMMENT     Treatment of metabolic disorders, especially antipsychotic-induced weight gain
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
            NR3C2 (MR) [HSA:4306] [KO:K08555]
DBLINKS     CAS: 1400902-13-7
            PubChem: 405226534
ATOM        31
            1   N4x N    21.0398  -14.0489
            2   C8y C    21.0398  -15.4465
            3   C8y C    19.8518  -16.1453
            4   C8y C    18.5940  -15.4465
            5   N4x N    18.5940  -14.0489
            6   C8y C    19.8518  -13.3501
            7   O5x O    19.8518  -11.9525
            8   C1b C    19.8518  -17.5429
            9   C8y C    21.0398  -18.2417
            10  C8x C    22.2277  -17.5429
            11  C8y C    23.4856  -18.2417
            12  C8x C    23.4856  -19.6393
            13  C8x C    22.2976  -20.3381
            14  C8x C    21.0398  -19.6393
            15  O5x O    22.2277  -16.1453
            16  C1d C    24.6735  -17.5429
            17  X   F    25.9314  -16.8441
            18  X   F    25.3723  -18.7308
            19  X   F    23.9747  -16.3549
            20  C1y C    17.4060  -16.1453
            21  C1x C    17.4060  -17.5429
            22  C1x C    16.1482  -18.2417
            23  C1y C    14.9602  -17.5429
            24  C1x C    14.9602  -16.1453
            25  C1x C    16.1482  -15.4465
            26  C8y C    13.7722  -18.2417
            27  C8x C    13.7722  -19.6393
            28  C8x C    12.5144  -20.3381
            29  C8x C    11.3264  -19.6393
            30  C8x C    11.3264  -18.2417
            31  C8x C    12.5144  -17.5429
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    2  15 2
            17   11  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   20   4 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   23  26 1 #Down
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
///
ENTRY       D11668                      Drug
NAME        Mosedipimod (USAN/INN)
FORMULA     C39H70O6
EXACT_MASS  634.5172
MOL_WEIGHT  634.9695
EFFICACY    Anti-inflammatory, Antineoplastic
COMMENT     Treatment of cancer and inflammatory diseases
TARGET      TLR4 (CD284) [HSA:7099] [KO:K10160]
DBLINKS     CAS: 221139-79-3
            PubChem: 405226535
ATOM        45
            1   C7a C    23.0300  -21.4200
            2   C1b C    21.8400  -22.1200
            3   O7a O    24.2200  -22.1200
            4   O6a O    23.0300  -20.0200
            5   C1c C    25.4100  -21.4200
            6   C1b C    26.6000  -22.1200
            7   C1b C    25.4100  -20.0200
            8   O7a O    26.6000  -19.3200
            9   C7a C    26.6000  -17.8500
            10  C1a C    25.4100  -17.1500
            11  O6a O    27.8600  -17.1500
            12  O7a O    27.8600  -21.4200
            13  C7a C    29.0500  -22.1200
            14  C1b C    30.2400  -21.4200
            15  O6a O    29.0500  -23.5200
            16  C1b C    31.4300  -22.1200
            17  C1b C    32.6900  -21.4200
            18  C1b C    33.8800  -22.1900
            19  C1b C    35.0700  -21.4900
            20  C1b C    35.0700  -20.0900
            21  C1b C    33.8800  -19.3900
            22  C1b C    32.6900  -20.0900
            23  C1b C    31.5000  -19.3900
            24  C1b C    30.3100  -20.0900
            25  C1b C    29.1200  -19.3900
            26  C1b C    29.1200  -17.9200
            27  C1b C    30.3100  -17.2200
            28  C1b C    31.5000  -17.9200
            29  C1a C    32.7600  -17.2900
            30  C1b C    20.6500  -21.4200
            31  C1b C    19.4600  -22.1200
            32  C1b C    18.2700  -21.4200
            33  C1b C    17.0800  -22.1200
            34  C1b C    17.0800  -23.5200
            35  C1b C    18.3400  -24.2200
            36  C2b C    19.5300  -23.5200
            37  C2b C    20.9300  -23.5200
            38  C1b C    22.2600  -24.2200
            39  C2b C    23.4500  -23.5200
            40  C2b C    24.7800  -23.5200
            41  C1b C    25.9700  -24.2200
            42  C1b C    27.1600  -23.5200
            43  C1b C    28.3500  -24.2200
            44  C1b C    28.3500  -25.6200
            45  C1a C    27.0900  -26.3200
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    6  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    2  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   36  37 2
            36   37  38 1
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   41  42 1
            41   42  43 1
            42   36  35 1
            43   43  44 1
            44   44  45 1
///
ENTRY       D11669                      Drug
NAME        Bempegaldesleukin (USAN/INN)
FORMULA     C690H1113N177O203S6. (C19H16N2O4(C2H4O)2n)6
SEQUENCE    PTSSSTKKTQ LQLEHLLLDL QMILNGINNY KNPKLTRMLT FKFYMPKKAT ELKHLQCLEE
            ELKPLEEVLN LAQSKNFHLR PRDLISNINV IVLELKGSET TFMCEYADET ATIVEFLNRW
            ITFSQSIIST LT
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     for cancer immunotherapy
            peglyated interleukin 2
TARGET      IL2RB (CD122) [HSA:3560] [KO:K05069]
DBLINKS     CAS: 1939126-74-5
            PubChem: 405226536
///
ENTRY       D11670            Mixture   Drug
NAME        Morphine sulfate and naltrexone hydrochloride;
            Embeda (TN)
COMPONENT   Morphine sulfate [DR:D00842], Naltrexone hydrochloride [DR:D02095]
EFFICACY    Analgesic
DBLINKS     CAS: 1131418-84-2
            PubChem: 405226537
///
ENTRY       D11671                      Drug
NAME        Elacestrant (USAN/INN)
FORMULA     C30H38N2O2
EXACT_MASS  458.2933
MOL_WEIGHT  458.6349
REMARK      Chemical structure group: DG03078
EFFICACY    Antineoplastic
COMMENT     Treatment of estrogen receptor-positive breast cancer
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
DBLINKS     CAS: 722533-56-4
            PubChem: 405226538
            PDB-CCD: I0V
ATOM        34
            1   C8x C     7.9800  -13.5100
            2   C8y C     7.9800  -14.9100
            3   C8x C     9.1924  -15.6100
            4   C8y C    10.4049  -14.9100
            5   C8y C    10.4049  -13.5100
            6   C8x C     9.1924  -12.8100
            7   C1x C    11.6173  -15.6100
            8   C1x C    12.8297  -14.9100
            9   C1y C    12.8297  -13.5100
            10  C1x C    11.6173  -12.8100
            11  C8y C    14.0273  -12.8185
            12  O1a O     6.7676  -15.6100
            13  C8y C    15.2156  -13.5045
            14  C8x C    16.4280  -12.8045
            15  C8y C    16.4280  -11.4045
            16  C8x C    15.2397  -10.7185
            17  C8x C    14.0273  -11.4185
            18  O2a O    17.6544  -10.6963
            19  C1a C    18.8619  -11.3933
            20  N1c N    15.2157  -14.9098
            21  C1b C    16.4088  -15.5988
            22  C1b C    13.9840  -15.6211
            23  C1a C    14.0344  -17.0095
            24  C8y C    17.5948  -14.9141
            25  C8x C    18.7868  -15.6025
            26  C8x C    19.9993  -14.9026
            27  C8y C    19.9994  -13.5026
            28  C8x C    18.8075  -12.8142
            29  C8x C    17.5949  -13.5141
            30  C1b C    21.2240  -12.7956
            31  C1b C    22.4320  -13.4931
            32  N1b N    23.6131  -12.8112
            33  C1b C    24.8076  -13.5010
            34  C1a C    25.9955  -12.8153
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Down
            13    2  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   15  18 1
            21   18  19 1
            22   13  20 1
            23   20  21 1
            24   20  22 1
            25   22  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D11672                      Drug
NAME        Elacestrant hydrochloride (USAN)
FORMULA     C30H38N2O2. 2HCl
EXACT_MASS  530.2467
MOL_WEIGHT  531.5568
REMARK      Chemical structure group: DG03078
EFFICACY    Antineoplastic
COMMENT     Treatment of estrogen receptor-positive breast cancer
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
DBLINKS     CAS: 1349723-93-8
            PubChem: 405226539
ATOM        36
            1   C8x C    10.2001  -15.8589
            2   C8y C    10.2001  -17.2561
            3   C8x C    11.4576  -17.9547
            4   C8y C    12.6453  -17.2561
            5   C8y C    12.6453  -15.8589
            6   C8x C    11.4576  -15.1602
            7   C1x C    13.9028  -17.9547
            8   C1x C    15.0905  -17.2561
            9   C1y C    15.0905  -15.8589
            10  C1x C    13.9028  -15.1602
            11  C8y C    16.2782  -15.1602
            12  O1a O     9.0124  -17.9547
            13  C8y C    17.4658  -15.8589
            14  C8x C    18.7234  -15.1602
            15  C8y C    18.7234  -13.7630
            16  C8x C    17.5357  -13.0643
            17  C8x C    16.2782  -13.7630
            18  O2a O    19.9110  -12.9945
            19  C1a C    21.1686  -13.6931
            20  N1c N    17.4658  -17.2561
            21  C1b C    18.6535  -17.9547
            22  C1b C    16.2782  -17.9547
            23  C1a C    16.2782  -19.3520
            24  C8y C    19.8412  -17.2561
            25  C8x C    21.0987  -17.9547
            26  C8x C    22.2864  -17.2561
            27  C8y C    22.2864  -15.8589
            28  C8x C    21.0987  -15.1602
            29  C8x C    19.8412  -15.8589
            30  C1b C    23.5439  -15.1602
            31  C1b C    24.7316  -15.8589
            32  N1b N    25.9192  -15.1602
            33  C1b C    27.1069  -15.8589
            34  C1a C    28.2946  -15.1602
            35  X   Cl   26.8800  -19.9500
            36  X   Cl   24.2200  -20.0200
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Down
            13    2  12 1
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
            20   15  18 1
            21   18  19 1
            22   13  20 1
            23   20  21 1
            24   20  22 1
            25   22  23 1
            26   21  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
///
ENTRY       D11673                      Drug
NAME        Berotralstat (USAN)
FORMULA     C30H26F4N6O
EXACT_MASS  562.2104
MOL_WEIGHT  562.5607
CLASS       Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      ATC code: B06AC06
            Chemical structure group: DG03079
            Product (DG03079): D11674<JP/US>
EFFICACY    Antiangioedema, Plasma kallikrein inhibitor
COMMENT     Prevention of angioedema attacks in patients with Hereditary angioedema (HAE)
TARGET      KLKB1 [HSA:3818] [KO:K01324]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
DBLINKS     CAS: 1809010-50-1
            PubChem: 405226540
            PDB-CCD: 0RI
ATOM        41
            1   C8x C    16.0300  -17.3600
            2   C8y C    15.1900  -18.4800
            3   N5x N    15.9600  -19.6000
            4   N4y N    17.3600  -19.2500
            5   C8y C    17.3600  -17.8500
            6   C5a C    18.5500  -17.1500
            7   N1b N    19.7400  -17.8500
            8   O5a O    18.5500  -15.7500
            9   C8y C    20.9300  -17.1500
            10  C8x C    22.1200  -17.8500
            11  C8y C    23.3800  -17.1500
            12  C8x C    23.3800  -15.7500
            13  C8x C    22.1900  -15.0500
            14  C8y C    20.9300  -15.7500
            15  X   F    19.7400  -15.0500
            16  C1c C    24.5700  -17.8500
            17  C8y C    25.7600  -17.1500
            18  C8x C    26.9500  -17.8500
            19  C8x C    28.2100  -17.1500
            20  C8x C    28.2100  -15.7500
            21  C8y C    27.0200  -15.0500
            22  C8x C    25.7600  -15.7500
            23  C3b C    27.0200  -13.6500
            24  N3a N    27.0200  -12.2500
            25  N1b N    24.5700  -19.2500
            26  C1b C    25.7600  -19.9500
            27  C8y C    18.5500  -19.9500
            28  C8x C    18.5500  -21.3500
            29  C8x C    19.8100  -22.0500
            30  C8x C    21.0000  -21.3500
            31  C8y C    21.0000  -19.9500
            32  C8x C    19.8100  -19.2500
            33  C1b C    22.1900  -19.2500
            34  N1a N    23.3800  -19.9500
            35  C1y C    26.9500  -19.2500
            36  C1x C    28.3500  -19.2500
            37  C1x C    27.6500  -18.0600
            38  C1d C    13.7900  -18.4800
            39  X   F    12.3900  -18.4800
            40  X   F    13.7900  -17.0800
            41  X   F    13.7900  -19.8800
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     6   5 1
            8     6   8 2
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 3
            27   16  25 1 #Up
            28   25  26 1
            29    4  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   31  33 1
            37   33  34 1
            38   26  35 1
            39   35  36 1
            40   36  37 1
            41   37  35 1
            42    2  38 1
            43   38  39 1
            44   38  40 1
            45   38  41 1
///
ENTRY       D11674                      Drug
NAME        Berotralstat hydrochloride (JAN/USAN);
            Orladeyo (TN)
FORMULA     C30H26F4N6O. 2HCl
EXACT_MASS  634.1638
MOL_WEIGHT  635.4825
CLASS       Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
            Transporter substrate
             DG01665  ABCB1 substrate
             DG01913  ABCG2 substrate
REMARK      Therapeutic category: 4490
            ATC code: B06AC06
            Chemical structure group: DG03079
            Product (DG03079): D11674<JP/US>
EFFICACY    Antiangioedema, Plasma kallikrein inhibitor
  DISEASE   Hereditary angioedema [DS:H01006]
COMMENT     Prevention of angioedema attacks in patients with Hereditary angioedema (HAE)
TARGET      KLKB1 [HSA:3818] [KO:K01324]
METABOLISM  Transporter: ABCB1 [HSA:5243], ABCG2 [HSA:9429]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576]
DBLINKS     CAS: 1809010-52-3
            PubChem: 405226541
ATOM        43
            1   C8x C    14.2450  -16.3398
            2   C8y C    13.4071  -17.4571
            3   N5x N    14.1752  -18.5744
            4   N4y N    15.5717  -18.2252
            5   C8y C    15.5717  -16.8286
            6   C5a C    16.7588  -16.1304
            7   N1b N    17.9459  -16.8286
            8   O5a O    16.7588  -14.7338
            9   C8y C    19.1330  -16.1304
            10  C8x C    20.3899  -16.8286
            11  C8y C    21.6468  -16.1304
            12  C8x C    21.6468  -14.7338
            13  C8x C    20.4597  -14.0355
            14  C8y C    19.1330  -14.7338
            15  X   F    17.9459  -14.0355
            16  C1c C    22.8339  -16.8286
            17  C8y C    24.0210  -16.1304
            18  C8x C    25.2081  -16.8286
            19  C8x C    26.4650  -16.1304
            20  C8x C    26.4650  -14.7338
            21  C8y C    25.2779  -14.0355
            22  C8x C    24.0210  -14.7338
            23  C3b C    25.2779  -12.6389
            24  N3a N    25.2779  -11.2424
            25  N1b N    22.8339  -18.2252
            26  C1b C    24.0210  -18.9235
            27  C8y C    16.7588  -18.9235
            28  C8x C    16.7588  -20.3201
            29  C8x C    18.0157  -21.0882
            30  C8x C    19.2028  -20.3201
            31  C8y C    19.2028  -18.9235
            32  C8x C    18.0157  -18.2252
            33  C1b C    20.4597  -18.2252
            34  N1a N    21.6468  -18.9235
            35  C1y C    25.2081  -18.2252
            36  C1x C    26.6046  -18.2252
            37  C1x C    25.9063  -17.0381
            38  C1d C    12.0105  -17.4571
            39  X   F    10.6139  -17.4571
            40  X   F    12.0105  -16.0605
            41  X   F    12.0105  -18.8537
            42  X   Cl   22.2600  -21.2800
            43  X   Cl   25.0600  -21.2800
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     6   7 1
            7     6   5 1
            8     6   8 2
            9     7   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 3
            27   16  25 1 #Up
            28   25  26 1
            29    4  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   31  33 1
            37   33  34 1
            38   26  35 1
            39   35  36 1
            40   36  37 1
            41   37  35 1
            42    2  38 1
            43   38  39 1
            44   38  40 1
            45   38  41 1
///
ENTRY       D11675                      Drug
NAME        Mirdametinib (USAN)
FORMULA     C16H14F3IN2O4
EXACT_MASS  481.995
MOL_WEIGHT  482.193
CLASS       Antineoplastic
             DG03137  MEK inhibitor
EFFICACY    Antineoplastic, Mitogen-activated extracellular signal-regulated kinase (MEK) inhibitor
TARGET      MAP2K1 (MEK1) [HSA:5604] [KO:K04368]
            MAP2K2 (MEK2) [HSA:5605] [KO:K04369]
DBLINKS     CAS: 391210-10-9
            PubChem: 405226542
            PDB-CCD: 4BM
ATOM        26
            1   C8y C    10.8214  -20.4819
            2   C8x C    10.8214  -21.8873
            3   C8x C    12.0160  -22.5900
            4   C8y C    13.2808  -21.8873
            5   C8y C    13.2808  -20.4819
            6   C8y C    12.0160  -19.7792
            7   C5a C    14.4754  -22.5900
            8   X   F     9.6268  -19.7792
            9   N1b N    15.6699  -21.8873
            10  O5a O    14.4754  -23.9954
            11  O2a O    16.8645  -22.5900
            12  C1b C    18.0591  -21.8873
            13  C1c C    19.2536  -22.5900
            14  C1b C    20.4482  -21.8873
            15  O1a O    19.2536  -23.9954
            16  O1a O    21.6428  -22.5900
            17  N1b N    14.4890  -19.7710
            18  C8y C    14.4890  -18.3710
            19  C8y C    15.7155  -17.6632
            20  C8x C    15.7158  -16.2632
            21  C8y C    14.5035  -15.5629
            22  C8x C    13.2771  -16.2707
            23  C8x C    13.2768  -17.6707
            24  X   F    12.0696  -18.4106
            25  X   I    14.5041  -14.1401
            26  X   F    16.9429  -18.3727
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 1 #Up
            16   14  16 1
            17    5  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25    6  24 1
            26   21  25 1
            27   19  26 1
///
ENTRY       D11676                      Drug
NAME        Gusacitinib (USAN/INN)
FORMULA     C24H28N8O2
EXACT_MASS  460.2335
MOL_WEIGHT  460.5315
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03080
EFFICACY    Antineoplastic
COMMENT     Treatment of autoimmune disorders and hematological cancers
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            SYK [HSA:6850] [KO:K05855]
INTERACTION  
DBLINKS     CAS: 1425381-60-7
            PubChem: 405226543
ATOM        34
            1   N5x N     7.2800  -16.1000
            2   N4x N     7.2800  -17.5000
            3   C8y C     8.4700  -18.2000
            4   C8y C     9.7300  -17.5000
            5   C8y C     9.7300  -16.1000
            6   C8x C     8.4700  -15.4000
            7   C8y C    10.9200  -18.2000
            8   N5x N    12.1100  -17.5000
            9   C8y C    12.1100  -16.1000
            10  N5x N    10.9200  -15.4000
            11  N1y N    13.3000  -15.4000
            12  C1x C    14.4900  -16.1000
            13  C1x C    15.7500  -15.4000
            14  C1y C    15.7500  -14.0000
            15  C1x C    14.5600  -13.3000
            16  C1x C    13.3000  -14.0000
            17  C1b C    16.9400  -13.3000
            18  C3b C    18.1300  -14.0000
            19  N3a N    19.3900  -14.7000
            20  N1b N    10.9200  -19.6000
            21  C8y C    12.1100  -20.3000
            22  C8x C    12.1100  -21.7000
            23  C8x C    13.3700  -22.4000
            24  C8y C    14.5600  -21.7000
            25  C8x C    14.5600  -20.3000
            26  C8x C    13.3700  -19.6000
            27  N1y N    15.7500  -22.4000
            28  C1x C    15.7500  -23.8000
            29  C1x C    17.0100  -24.5000
            30  C1y C    18.2000  -23.8000
            31  C1x C    18.2000  -22.4000
            32  C1x C    17.0100  -21.7000
            33  O1a O    19.3900  -24.5000
            34  O5x O     8.4700  -19.6000
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 3
            22    7  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1
            38    3  34 2
///
ENTRY       D11677                      Drug
NAME        Gusacitinib hydrochloride (USAN)
FORMULA     C24H28N8O2. HCl
EXACT_MASS  496.2102
MOL_WEIGHT  496.9925
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03080
EFFICACY    Antineoplastic
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            SYK [HSA:6850] [KO:K05855]
INTERACTION  
DBLINKS     CAS: 2228989-14-6
            PubChem: 405226544
ATOM        35
            1   N5x N    12.5913  -13.3640
            2   N4x N    12.5913  -14.7634
            3   C8y C    13.7808  -15.4631
            4   C8y C    15.0403  -14.7634
            5   C8y C    15.0403  -13.3640
            6   C8x C    13.7808  -12.6643
            7   C8y C    16.2297  -15.4631
            8   N5x N    17.4192  -14.7634
            9   C8y C    17.4192  -13.3640
            10  N5x N    16.2297  -12.6643
            11  N1y N    18.6087  -12.6643
            12  C1x C    19.7982  -13.3640
            13  C1x C    21.0576  -12.6643
            14  C1y C    21.0576  -11.2649
            15  C1x C    19.8681  -10.5653
            16  C1x C    18.6087  -11.2649
            17  C1b C    22.2471  -10.5653
            18  C3b C    23.4365  -11.2649
            19  N3a N    24.6960  -11.9646
            20  N1b N    16.2297  -16.8625
            21  C8y C    17.4192  -17.5622
            22  C8x C    17.4192  -18.9615
            23  C8x C    18.6787  -19.6612
            24  C8y C    19.8681  -18.9615
            25  C8x C    19.8681  -17.5622
            26  C8x C    18.6787  -16.8625
            27  N1y N    21.0576  -19.6612
            28  C1x C    21.0576  -21.0606
            29  C1x C    22.3170  -21.7603
            30  C1y C    23.5065  -21.0606
            31  C1x C    23.5065  -19.6612
            32  C1x C    22.3170  -18.9615
            33  O1a O    24.6960  -21.7603
            34  O5x O    13.7808  -16.8625
            35  X   Cl   26.1800  -16.0300
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 3
            22    7  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   30  33 1
            38    3  34 2
///
ENTRY       D11678                      Drug
NAME        Lecanemab (USAN);
            Lecanemab (genetical recombination) (JAN)
FORMULA     C6544H10088N1744O2032S46
EXACT_MASS  147088.6818
MOL_WEIGHT  147179.5751
SEQUENCE    (Heqvy chain)
            EVQLVESGGG LVQPGGSLRL SCSASGFTFS SFGMHWVRQA PGKGLEWVAY ISSGSSTIYY
            GDTVKGRFTI SRDNAKNSLF LQMSSLRAED TAVYYCAREG GYYYGRSYYT MDYWGQGTTV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCDKT HTCPPCPAPE
            LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTLPP
            SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPGK
            (Light chain)
            DVVMTQSPLS LPVTPGAPAS ISCRSSQSIV HSNGNTYLEW YLQKPGQSPK LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLRI SRVEAEDVGI YYCFQGSHVP PTFGPGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H151-H207, H227-L219, H233-H'233, H236-H'236, H268-H328, H374-H432, H'22-H'96, H'151-H'207, H'227-H'219, H'268-H'328, H'374-H'432, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
CLASS       Neuropsychiatric agent
             DG01968  Antidementia agent
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1260393-98-3
            PubChem: 405226545
///
ENTRY       D11679                      Drug
NAME        Cedazuridine (USAN/INN)
FORMULA     C9H14F2N2O5
EXACT_MASS  268.0871
MOL_WEIGHT  268.2147
REMARK      Product (mixture): D11848<US>
EFFICACY    Antineoplastic, CDA inhibitor
COMMENT     Treatment of myelodysplastic syndromes and chronic myelomonocytic leukemia
TARGET      CDA [HSA:978] [KO:K01489]
DBLINKS     CAS: 1141397-80-9
ATOM        18
            1   C1y C    16.2055  -16.9039
            2   C1y C    16.6246  -18.2311
            3   C1z C    18.0217  -18.2311
            4   C1y C    18.4408  -16.9039
            5   O2x O    17.3232  -16.0657
            6   C1b C    14.8784  -16.4848
            7   N1y N    19.7679  -16.4848
            8   O1a O    13.8306  -17.3929
            9   O1a O    15.7864  -19.3487
            10  C1x C    20.9554  -17.1833
            11  C1x C    22.2127  -16.4848
            12  C1y C    22.2127  -15.0878
            13  N1x N    21.0252  -14.3893
            14  C5x C    19.7679  -15.0878
            15  X   F    18.0217  -19.6311
            16  X   F    19.4217  -18.2311
            17  O5x O    18.5553  -14.3740
            18  O1a O    23.3971  -14.4108
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     4   7 1 #Up
            8     6   8 1
            9     2   9 1 #Down
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16    3  15 1
            17    3  16 1
            18   14  17 2
            19   12  18 1 #Down
///
ENTRY       D11680                      Drug
NAME        Genistein (USAN)
FORMULA     C15H10O5
EXACT_MASS  270.0528
MOL_WEIGHT  270.2369
SOURCE      Medicago sativa [TAX:3879]
REMARK      Same as: C06563
EFFICACY    Antineoplastic
COMMENT     Radiation medical countermeasure and mitigator of normal tissue toxicities from cancer radiotherapy
DBLINKS     CAS: 446-72-0
            PubChem: 405226546
            ChEBI: 28088
            PDB-CCD: GEN
ATOM        20
            1   C8y C    15.8900  -15.8200
            2   C8x C    15.8900  -14.4200
            3   C8x C    14.7000  -13.7200
            4   C8y C    13.4400  -14.4200
            5   C8x C    13.4400  -15.8200
            6   C8x C    14.7000  -16.5200
            7   C8y C    12.2500  -13.7200
            8   C8x C    12.2500  -12.3200
            9   O2x O    10.9900  -11.6200
            10  C8y C     9.8000  -12.3200
            11  C8y C     9.8000  -13.7200
            12  C8y C    10.9900  -14.4200
            13  C8x C     8.6100  -11.6200
            14  C8y C     7.3500  -12.3200
            15  C8x C     7.3500  -13.7200
            16  C8y C     8.6100  -14.4200
            17  O1a O     6.1600  -11.6200
            18  O1a O     8.6100  -15.8200
            19  O5x O    10.9900  -15.8200
            20  O1a O    17.0800  -16.5200
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   14  17 1
            20   16  18 1
            21   12  19 2
            22    1  20 1
///
ENTRY       D11681                      Drug
NAME        Avanbulin (USAN/INN)
FORMULA     C20H17N7O2
EXACT_MASS  387.1444
MOL_WEIGHT  387.3947
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor
TARGET      TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 798577-91-0
            PubChem: 405226547
            PDB-CCD: 2RR
ATOM        29
            1   C8x C    11.5500   -9.7300
            2   C8x C    10.9200   -8.5400
            3   C8x C     9.5200   -8.5400
            4   C8x C     8.8200   -9.6600
            5   C8y C     9.4500  -10.9200
            6   C8y C    10.8500  -10.9200
            7   N5x N     8.9600  -12.2500
            8   C8y C    10.0800  -13.0900
            9   N4y N    11.2700  -12.2500
            10  C8y C    10.0800  -14.4900
            11  C1b C    12.4600  -12.9500
            12  C5a C    13.6500  -12.2500
            13  C8y C    14.8400  -12.9500
            14  O5a O    13.6500  -10.8500
            15  C8x C    14.8400  -14.3500
            16  C8x C    16.1000  -15.0500
            17  C8y C    17.2900  -14.3500
            18  C8x C    17.2900  -12.9500
            19  C8x C    16.1000  -12.2500
            20  C8y C     8.9600  -15.3300
            21  N5x N     9.3800  -16.6600
            22  O2x O    10.7800  -16.6600
            23  N5x N    11.2000  -15.3300
            24  N1b N     7.7700  -14.6300
            25  C1b C     6.5800  -15.3300
            26  C1b C     5.3900  -14.6300
            27  C3b C     4.2000  -15.3300
            28  N3a N     2.9400  -16.0300
            29  N1a N    18.4800  -15.0500
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    6   9 1
            11    8  10 1
            12   11   9 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   10  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   10  23 2
            27   20  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 3
            32   17  29 1
///
ENTRY       D11682                      Drug
NAME        Nesolicaftor (USAN)
FORMULA     C18H18N4O4
EXACT_MASS  354.1328
MOL_WEIGHT  354.3599
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1953130-87-4
            PubChem: 405226548
ATOM        26
            1   C5a C    13.7900  -17.0800
            2   N1b N    14.9800  -17.7800
            3   C8y C    12.6000  -17.7800
            4   O5a O    13.7900  -15.6800
            5   C1y C    16.1700  -17.0800
            6   C1x C    17.5000  -17.4300
            7   C1y C    17.8500  -16.1000
            8   C1x C    16.5200  -15.7500
            9   C8y C    19.1100  -15.4000
            10  O2x O    20.2300  -16.2400
            11  C8y C    21.3500  -15.4000
            12  N5x N    20.9300  -14.0700
            13  N5x N    19.5300  -14.0700
            14  C1c C    22.5400  -16.1000
            15  O1a O    23.7300  -15.4000
            16  C1a C    22.5400  -17.5000
            17  C8x C    11.2686  -17.3470
            18  C8y C    10.4454  -18.4794
            19  N5x N    11.2680  -19.6123
            20  O2x O    12.5996  -19.1800
            21  C8y C     9.0300  -18.4790
            22  C8x C     8.3308  -17.2671
            23  C8x C     6.9308  -17.2667
            24  C8x C     6.2304  -18.4789
            25  C8x C     6.9296  -19.6908
            26  C8x C     8.3296  -19.6912
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   2 1 #Up
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     5   8 1
            9     7   9 1 #Down
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   11  14 1
            16   14  15 1 #Down
            17   14  16 1
            18    3  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22    3  20 1
            23   18  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
///
ENTRY       D11683                      Drug
NAME        Posenacaftor (USAN)
FORMULA     C27H27NO5
EXACT_MASS  445.1889
MOL_WEIGHT  445.507
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 2095064-05-2
            PubChem: 405226549
ATOM        33
            1   C8y C    15.1900  -15.3300
            2   N5x N    15.1900  -16.7300
            3   C8y C    16.4024  -17.4300
            4   C8y C    17.6149  -16.7300
            5   C8y C    17.6149  -15.3300
            6   C8x C    16.4024  -14.6300
            7   C8y C    16.4024  -18.8300
            8   C8x C    17.6149  -19.5300
            9   C8x C    18.8273  -18.8300
            10  C8y C    18.8273  -17.4300
            11  O2a O    20.0418  -16.7288
            12  C1c C    21.2383  -17.4198
            13  C1y C    22.4251  -16.7346
            14  C1x C    23.6166  -17.4228
            15  C1x C    24.8291  -16.7229
            16  O2x O    24.8293  -15.3229
            17  C1x C    23.6378  -14.6348
            18  C1x C    22.4253  -15.3346
            19  C1a C    21.2384  -18.8297
            20  C1a C    15.1733  -19.5398
            21  C6a C    18.8460  -14.6190
            22  O6a O    20.0512  -15.3147
            23  O6a O    18.8457  -13.2301
            24  C8y C    13.9776  -14.6300
            25  O2x O    13.8315  -13.2402
            26  C8y C    12.4646  -12.9496
            27  C8y C    11.7658  -14.1598
            28  C8y C    12.7009  -15.1984
            29  C8x C    11.7646  -11.7371
            30  C8x C    10.3646  -11.7371
            31  C8x C     9.6658  -12.9473
            32  C8x C    10.3658  -14.1598
            33  C1a C    12.4102  -16.5657
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   12  19 1 #Up
            22    7  20 1
            23    5  21 1
            24   21  22 1
            25   21  23 2
            26    1  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  28 2
            32   26  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   27  32 2
            37   28  33 1
///
ENTRY       D11684                      Drug
NAME        Verdiperstat (USAN/INN)
FORMULA     C11H15N3O2S
EXACT_MASS  253.0885
MOL_WEIGHT  253.3207
EFFICACY    Myeloperoxidase inhibitor
COMMENT     Treatment of multiple system atrophy
TARGET      MPO [HSA:4353] [KO:K10789]
DBLINKS     CAS: 890655-80-8
            PubChem: 405226550
            PDB-CCD: W4Y
ATOM        17
            1   C8y C    11.3157  -12.6597
            2   C8y C    12.5249  -11.9543
            3   N4x N    13.7292  -12.6294
            4   C8y C    13.7595  -14.0705
            5   N4y N    12.5503  -14.7759
            6   C8y C    11.3107  -14.0403
            7   C8x C     9.9603  -14.5040
            8   C8x C     9.1339  -13.3653
            9   N4x N    10.0005  -12.2114
            10  C1b C    12.5453  -16.1565
            11  C1b C    13.7496  -16.8317
            12  C1a C    16.1581  -18.1819
            13  S0  S    14.9638  -14.7456
            14  O5x O    12.5299  -10.5736
            15  O2a O    14.9499  -16.1311
            16  C1c C    16.1742  -16.8306
            17  C1a C    17.3935  -16.1195
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    1   9 1
            11    5  10 1
            12   10  11 1
            13    4  13 2
            14    2  14 2
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   16  12 1
///
ENTRY       D11685                      Drug
NAME        Pegunigalsidase alfa (USAN/INN)
FORMULA     C2060H3130N552O601S27
EXACT_MASS  46080.3788
MOL_WEIGHT  46109.987
SEQUENCE    GLDNGLARTP TMGWLHWERF MCNLDCQEEP DSCISEKLFM EMAELMVSEG WKDAGYEYLC
            IDDCWMAPQR DSEGRLQADP QRFPHGIRQL ANYVHSKGLK LGIYADVGNK TCAGFPGSFG
            YYDIDAQTFA DWGVDLLKFD GCYCDSLENL ADGYKHMSLA LNRTGRSIVY SCEWPLYMWP
            FQKPNYTEIR QYCNHWRNFA DIDDSWKSIK SILDWTSFNQ ERIVDVAGPG GWNDPDMLVI
            GNFGLSWNQQ VTQMALWAIM AAPLFMSNDL RHISPQAKAL LQDKDVIAIN QDPLGKQGYQ
            LRQGDNFEVW ERPLSGLAWA VAMINRQEIG GPRSYTIAVA SLGKGVACNP ACFITQLLPV
            KRKLGFYEWT SRLRSHINPT GTVLLQLENT MQMSLKDLLS EKDEL
  TYPE      Peptide
REMARK      ATC code: A16AB20
EFFICACY    Enzyme replacement (alpha-galactosidase)
COMMENT     Enzyme replacement therapy product
            Treatment of Fabry disease
DBLINKS     CAS: 1644392-61-9
            PubChem: 405226551
///
ENTRY       D11686                      Drug
NAME        Plamotamab (USAN/INN)
FORMULA     C5571H8576N1490O1722S37
EXACT_MASS  125085.8973
MOL_WEIGHT  125163.0579
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYNMHWVRQA PGQGLEWMGA IYPGNGDTSY
            NQKFQGRVTI TADKSISTAY MELSSLRSED TAVYYCARST YYGGDWYFNV WGAGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SDTKVDKKVE PKSCDKTHTC PPCPAPPVAG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVK HEDPEVKFNW YVDGVEVHNA KTKPREEEYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC DVSGFYPSDI AVEWESDGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            EQGDVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            QIVLTQSPSS LSASVGDRVT ITCRASSSVS YIHWFQQKPG KSPKPLIYAT SNLASGVPVR
            FSGSGSGTDY TLTISSLQPE DFATYYCQQW TSNPPTFGGG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS TYAMNWVRQA PGKGLEWVGR IRSKYNNYAT
            YYADSVKGRF TISRDDSKNT LYLQMNSLRA EDTAVYYCVR HGNFGDSYVS WFAYWGQGTL
            VTVSSGKPGS GKPGSGKPGS GKPGSQAVVT QEPSLTVSPG GTVTLTCGSS TGAVTTSNYA
            NWVQQKPGKS PRGLIGGTNK RAPGVPARFS GSLLGGKAAL TISGAQPEDE ADYYCALWYS
            NHWVFGGGTK LTVLEPKSSD KTHTCPPCPA PPVAGPSVFL FPPKPKDTLM ISRTPEVTCV
            VVDVKHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK
            VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSREQMTKNQ VKLTCLVKGF YPSDIAVEWE
            SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS
            LSPGK
            (Disulfide bridge: H22-H96, H148-H204, H224-L213, H230-h265, H233-h268, H264-H324, H370-H428, L23-L87, L133-L193, h22-h98, h167-h235, h299-h359, h405-h463)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator, Anti-CD20 antibody, Anti-CD3 antibody
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CD20 [HSA:931] [KO:K06466]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2138442-31-4
            PubChem: 405226552
///
ENTRY       D11687                      Drug
NAME        Semorinemab (USAN/INN)
FORMULA     C6454H9946N1710O2026S42
EXACT_MASS  145165.6083
MOL_WEIGHT  145255.0004
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGLIFR SYGMSWVRQA PGKGLEWVAT INSGGTYTYY
            PDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCANSY SGAMDYWGQG TLVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLYI TREPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            DDVLTQTPLS LPVTPGQPAS ISCRSSQSIV HSNGNTYLEW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSLVP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H131-L219, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L'219, H'144-H'200, H'258-H'318, H'364-H'422, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent, Anti-tau protein antibody
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 2159141-27-0
            PubChem: 405226553
///
ENTRY       D11688                      Drug
NAME        Ampreloxetine (USAN/INN)
FORMULA     C18H18F3NO
EXACT_MASS  321.134
MOL_WEIGHT  321.3368
REMARK      Chemical structure group: DG03081
EFFICACY    Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Treatment of neurogenic orthostatic hypotension (nOH)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 1227056-84-9
            PubChem: 405226554
ATOM        23
            1   C8x C    18.3400  -21.3500
            2   C8x C    18.3400  -22.7500
            3   C8x C    17.1500  -23.4500
            4   C8x C    15.8900  -22.7500
            5   C8y C    15.8900  -21.3500
            6   C8y C    17.1500  -20.6500
            7   C1y C    17.1500  -19.2500
            8   C1x C    15.9600  -18.5500
            9   C1x C    15.9600  -17.1500
            10  N1x N    17.1500  -16.4500
            11  C1x C    18.3400  -17.1500
            12  C1x C    18.3400  -18.5500
            13  C1b C    14.7000  -20.6500
            14  O2a O    13.5100  -21.3500
            15  C8y C    12.3200  -20.6500
            16  C8y C    11.1300  -21.3500
            17  C8x C     9.8700  -20.6500
            18  C8y C     9.8700  -19.2500
            19  C8x C    11.0600  -18.5500
            20  C8y C    12.3200  -19.2500
            21  X   F    13.5100  -18.5500
            22  X   F     8.6800  -18.5500
            23  X   F    11.1300  -22.7500
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24   18  22 1
            25   16  23 1
///
ENTRY       D11689                      Drug
NAME        Ampreloxetine hydrochloride (USAN)
FORMULA     C18H18F3NO. HCl
EXACT_MASS  357.1107
MOL_WEIGHT  357.7978
REMARK      Chemical structure group: DG03081
EFFICACY    Serotonin-noradrenaline reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 1227056-87-2
            PubChem: 405226555
ATOM        24
            1   C8x C    23.5373  -17.5829
            2   C8x C    23.5373  -18.9839
            3   C8x C    22.3464  -19.6844
            4   C8x C    21.0855  -18.9839
            5   C8y C    21.0855  -17.5829
            6   C8y C    22.3464  -16.8824
            7   C1y C    22.3464  -15.4814
            8   C1x C    21.1555  -14.7808
            9   C1x C    21.1555  -13.3798
            10  N1x N    22.3464  -12.6793
            11  C1x C    23.5373  -13.3798
            12  C1x C    23.5373  -14.7808
            13  C1b C    19.8946  -16.8824
            14  O2a O    18.6337  -17.5829
            15  C8y C    17.4428  -16.8824
            16  C8y C    16.2519  -17.5829
            17  C8x C    14.9910  -16.8824
            18  C8y C    14.9910  -15.4814
            19  C8x C    16.1819  -14.7808
            20  C8y C    17.4428  -15.4814
            21  X   F    18.6337  -14.7808
            22  X   F    13.8001  -14.7808
            23  X   F    16.2519  -18.9839
            24  X   Cl   25.4800  -16.3800
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   20  21 1
            24   18  22 1
            25   16  23 1
///
ENTRY       D11690                      Drug
NAME        Umibecestat (USAN/INN)
FORMULA     C19H15ClF7N5O2
EXACT_MASS  513.0803
MOL_WEIGHT  513.7965
EFFICACY    Dementia therapeutic agent, beta-Secretase inhibitor
COMMENT     Treatment of Alzheimer's disease
TARGET      BACE1 [HSA:23621] [KO:K04521]
DBLINKS     CAS: 1387560-01-1
            PubChem: 405226556
            PDB-CCD: BUH
ATOM        34
            1   C8x C    12.1800  -23.9400
            2   C8y C    10.9900  -23.2400
            3   C8y C    10.9900  -21.8400
            4   N5x N    12.1800  -21.1400
            5   C8y C    13.4400  -21.8400
            6   C8x C    13.4400  -23.2400
            7   X   F     9.8000  -23.9400
            8   N1b N    14.6300  -21.1400
            9   C5a C    15.8200  -21.8400
            10  C8y C    17.0100  -21.1400
            11  O5a O    15.8200  -23.2400
            12  N5x N    17.0100  -19.7400
            13  C8x C    18.2700  -19.0400
            14  C8y C    19.4600  -19.7400
            15  C8x C    19.4600  -21.1400
            16  C8y C    18.2700  -21.8400
            17  X   Cl   18.2700  -23.2400
            18  C1d C    20.6500  -19.0400
            19  X   F    21.8400  -18.3400
            20  C1z C     9.7747  -21.1449
            21  C1x C     9.7689  -19.7403
            22  O2x O     8.5536  -19.0453
            23  C1z C     7.3441  -19.7503
            24  C2y C     7.3499  -21.1549
            25  N2x N     8.5652  -21.8499
            26  C1a C    11.0052  -20.4276
            27  N1a N     6.1469  -21.8560
            28  C1d C     6.1288  -19.0554
            29  C1a C     6.1434  -20.4501
            30  X   F    19.9500  -17.8276
            31  X   F    21.3500  -20.2524
            32  X   F     4.7288  -19.0554
            33  X   F     6.1288  -17.6554
            34  X   F     5.1389  -18.0654
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   16  17 1
            19   14  18 1
            20   18  19 1
            21   20   3 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   20  26 1 #Down
            29   24  27 1
            30   23  28 1 #Down
            31   23  29 1 #Up
            32   18  30 1
            33   18  31 1
            34   28  32 1
            35   28  33 1
            36   28  34 1
///
ENTRY       D11691                      Drug
NAME        Tirbanibulin (USAN/INN);
            Klisyri (TN)
FORMULA     C26H29N3O3
EXACT_MASS  431.2209
MOL_WEIGHT  431.5268
REMARK      ATC code: D06BX03
            Chemical structure group: DG03082
            Product (DG03082): D11691<US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor, Tyrosine kinase inhibitor
  DISEASE   Actinic keratosis [DS:H02429]
TARGET      SRC [HSA:6714] [KO:K05704]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 897016-82-9
            PubChem: 405226557
            PDB-CCD: DN0
ATOM        32
            1   O2x O    25.2700  -16.3800
            2   C1x C    25.2700  -17.7800
            3   C1x C    24.0800  -18.4800
            4   N1y N    22.8200  -17.7800
            5   C1x C    22.8200  -16.3800
            6   C1x C    24.0800  -15.6800
            7   C1b C    21.6300  -18.4800
            8   C1b C    20.4400  -17.7800
            9   O2a O    19.2500  -18.4800
            10  C8y C    18.0600  -17.7800
            11  C8x C    16.8700  -18.4800
            12  C8x C    15.6100  -17.7800
            13  C8y C    15.6100  -16.3800
            14  C8x C    16.8000  -15.6800
            15  C8x C    18.0600  -16.3800
            16  C8y C    14.4200  -15.6800
            17  C8x C    13.2300  -16.3800
            18  C8x C    11.9700  -15.6800
            19  C8y C    11.9700  -14.2800
            20  N5x N    13.1600  -13.5800
            21  C8x C    14.4200  -14.2800
            22  C1b C    10.7800  -13.5800
            23  C5a C     9.5900  -14.2800
            24  N1b N     8.4000  -13.5800
            25  O5a O     9.5900  -15.6800
            26  C1b C     7.2100  -14.2800
            27  C8y C     6.0200  -13.5800
            28  C8x C     4.8300  -14.2800
            29  C8x C     3.5700  -13.5800
            30  C8x C     3.5700  -12.1800
            31  C8x C     4.7600  -11.4800
            32  C8x C     6.0200  -12.1800
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
///
ENTRY       D11692                      Drug
NAME        Tirbanibulin mesylate (USAN)
FORMULA     C26H29N3O3. CH4SO3
EXACT_MASS  527.209
MOL_WEIGHT  527.6324
REMARK      ATC code: D06BX03
            Chemical structure group: DG03082
            Product (DG03082): D11691<US>
EFFICACY    Antineoplastic, Tubulin polymerization inhibitor, Tyrosine kinase inhibitor
TARGET      SRC [HSA:6714] [KO:K05704]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 1080645-95-9
            PubChem: 405226558
ATOM        37
            1   O2x O    29.4807  -17.5764
            2   C1x C    29.4807  -18.9769
            3   C1x C    28.2903  -19.6772
            4   N1y N    27.0298  -18.9769
            5   C1x C    27.0298  -17.5764
            6   C1x C    28.2903  -16.8761
            7   C1b C    25.8394  -19.6772
            8   C1b C    24.6490  -18.9769
            9   O2a O    23.4585  -19.6772
            10  C8y C    22.2681  -18.9769
            11  C8x C    21.0777  -19.6772
            12  C8x C    19.8172  -18.9769
            13  C8y C    19.8172  -17.5764
            14  C8x C    21.0076  -16.8761
            15  C8x C    22.2681  -17.5764
            16  C8y C    18.6268  -16.8761
            17  C8x C    17.4363  -17.5764
            18  C8x C    16.1759  -16.8761
            19  C8y C    16.1759  -15.4756
            20  N5x N    17.3663  -14.7754
            21  C8x C    18.6268  -15.4756
            22  C1b C    14.9854  -14.7754
            23  C5a C    13.7950  -15.4756
            24  N1b N    12.6046  -14.7754
            25  O5a O    13.7950  -16.8761
            26  C1b C    11.4141  -15.4756
            27  C8y C    10.2237  -14.7754
            28  C8x C     9.0333  -15.4756
            29  C8x C     7.7728  -14.7754
            30  C8x C     7.7728  -13.3749
            31  C8x C     8.9633  -12.6746
            32  C8x C    10.2237  -13.3749
            33  S4a S    33.6000  -17.9900
            34  O1d O    33.6000  -16.5900
            35  O1d O    33.6000  -19.3900
            36  C1a C    32.2000  -17.9900
            37  O1d O    35.0000  -17.9900
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   33  34 2
            37   33  35 2
            38   33  36 1
            39   33  37 1
///
ENTRY       D11693                      Drug
NAME        Gefapixant citrate (JAN/USAN);
            Lyfnua (TN)
FORMULA     C14H19N5O4S. C6H8O7
EXACT_MASS  545.1428
MOL_WEIGHT  545.5203
REMARK      Therapeutic category: 2290
            ATC code: R05DB29
            Chemical structure group: DG03083
            Product (DG03083): D11693<JP>
EFFICACY    Analgesic, Anti-inflammatory, Antitussive, P2X3 receptor antagonist
COMMENT     Treatment of disorders associated with purinergic receptor activation
TARGET      P2RX3 [HSA:5024] [KO:K05217]
DBLINKS     CAS: 2310299-91-1
            PubChem: 405226559
ATOM        37
            1   C8x C    18.0837  -15.8408
            2   C8y C    18.0837  -17.2426
            3   C8y C    16.8922  -17.9435
            4   C8x C    15.6305  -17.2426
            5   C8y C    15.6305  -15.8408
            6   C8y C    16.8922  -15.1399
            7   O2a O    19.2753  -17.9435
            8   C8y C    20.4669  -17.2426
            9   C8x C    20.4669  -15.8408
            10  N5x N    21.7285  -15.1399
            11  C8y C    22.9201  -15.8408
            12  N5x N    22.9201  -17.2426
            13  C8y C    21.7285  -17.9435
            14  N1a N    24.1116  -15.1399
            15  S4a S    16.8922  -13.7380
            16  O2a O    14.4389  -15.1399
            17  C1a C    13.2474  -15.8408
            18  C1c C    16.8922  -19.3454
            19  C1a C    18.0837  -20.0463
            20  C1a C    15.7006  -20.0463
            21  O3c O    15.4903  -13.7380
            22  O3c O    18.2940  -13.7380
            23  N1a N    16.8922  -12.3362
            24  N1a N    21.7986  -19.3454
            25  C1d C    30.5251  -15.8233
            26  C1b C    29.4049  -16.5235
            27  C1b C    31.7154  -16.5235
            28  C6a C    31.2253  -14.7031
            29  O1a O    29.8250  -14.7031
            30  C6a C    28.2147  -15.8933
            31  C6a C    31.7154  -17.9238
            32  O6a O    30.5251  -13.5129
            33  O6a O    32.7656  -14.7031
            34  O6a O    26.9544  -16.5935
            35  O6a O    28.2147  -14.5631
            36  O6a O    33.1157  -18.6939
            37  O6a O    30.5251  -18.6939
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16    6  15 1
            17    5  16 1
            18   16  17 1
            19    3  18 1
            20   18  19 1
            21   18  20 1
            22   15  21 2
            23   15  22 2
            24   15  23 1
            25   13  24 1
            26   25  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 1
            30   26  30 1
            31   27  31 1
            32   28  32 1
            33   28  33 2
            34   30  34 1
            35   30  35 2
            36   31  36 1
            37   31  37 2
///
ENTRY       D11694                      Drug
NAME        Fosmanogepix (USAN/INN)
FORMULA     C22H21N4O6P
EXACT_MASS  468.1199
MOL_WEIGHT  468.3991
EFFICACY    Antifungal, Protein biosynthesis inhibitor
COMMENT     Treatment of invasive fungal infections
TARGET      PIGW [KO:K05283]
DBLINKS     CAS: 2091769-17-2
            PubChem: 405226560
ATOM        33
            1   N5y N     8.4700  -17.9900 #+
            2   C8x C     8.4700  -19.3900
            3   C8x C     9.6600  -20.0900
            4   C8x C    10.9200  -19.3900
            5   C8y C    10.9200  -17.9900
            6   C8y C     9.6600  -17.2900
            7   C1b C     7.2800  -17.2900
            8   O2b O     6.0900  -17.9900
            9   N1a N     9.6600  -15.8900
            10  C8y C    12.1100  -17.2900
            11  C8x C    13.2300  -18.1300
            12  C8y C    14.3500  -17.2900
            13  N5x N    13.9300  -15.9600
            14  O2x O    12.5300  -15.9600
            15  C1b C    15.5400  -17.9900
            16  C8y C    16.7300  -17.2900
            17  C8x C    17.9200  -17.9900
            18  C8x C    19.1800  -17.2900
            19  C8y C    19.1800  -15.8900
            20  C8x C    17.9900  -15.1900
            21  C8x C    16.7300  -15.8900
            22  C1b C    20.3953  -15.1949
            23  O2a O    21.5837  -15.8877
            24  C8y C    22.8501  -15.2035
            25  C8x C    23.9613  -15.8919
            26  C8x C    25.1766  -15.1969
            27  C8x C    25.1824  -13.7969
            28  C8x C    24.0012  -13.1085
            29  N5x N    22.7859  -13.8035
            30  P1b P     4.8719  -17.2999
            31  O1c O     3.6595  -16.5999
            32  O1c O     5.5719  -16.0874 #-
            33  O1c O     4.1719  -18.5123
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     6   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33    8  30 1
            34   30  31 2
            35   30  32 1
            36   30  33 1
///
ENTRY       D11695                      Drug
NAME        Pegzilarginase (USAN/INN)
FORMULA     C1554H2492N416O463S6. [C3H4O2(C2H4O)n]a
EFFICACY    Antineoplastic, Enzyme replacement (arginase)
COMMENT     Enzyme replacement therapy product
            Treatment of arginase 1 deficiency, treatment of cancer
TARGET      ARG1* [HSA_VAR:383v1] [HSA:383] [KO:K01476]
DBLINKS     CAS: 1659310-95-8
            PubChem: 405226561
///
ENTRY       D11696                      Drug
NAME        Crovalimab (USAN/INN);
            Crovalimab (genetical recombination) (JAN)
FORMULA     C6430H9974N1726O2026S46
EXACT_MASS  145257.7649
MOL_WEIGHT  145347.3332
SEQUENCE    (Heavy chain)
            QVQLVESGGG LVQPGRSLRL SCAASGFTVH SSYYMAWVRQ APGKGLEWVG AIFTGSGAEY
            KAEWAKGRVT ISKDTSKNQV VLTMTNMDPV DTATYYCASD AGYDYPTHAM HYWGQGTLVT
            VSSASTKPGS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL
            RRGPKVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVLHEALHA HYTRKELSLS P
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIS SSLAWYQQKP GKAPKLLIYG ASETESGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQN TKVGSSYGNT FGGGTKVEIK RTVAAPSVFI
            FPPSDEQLKS GTASVVCLLN NFYPREAKVQ WKVDNALQSG NSQESVTEQD SKDSTYSLSS
            TLTLSKADYE KHKVYACEVT HQGLSSPVTK SFNRGEC
            (Disulfide bridge: H22-H97, H150-H206, H226-L217, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'97, H'150-H'206, H'226-L'217, H'267-H'327, H'373-H'431, L23-L88, L137-L197, L'23-L'88, L'137-L'197)
  TYPE      Peptide
EFFICACY    Anti-complement C5 antibody
COMMENT     Monoclonal antibody
            Treatment of paroxysmal nocturnal hemoglobinuria (PNH)
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 1917321-26-6
            PubChem: 405226562
///
ENTRY       D11697                      Drug
NAME        Vipivotide tetraxetan (USAN/INN)
FORMULA     C49H71N9O16
EXACT_MASS  1041.5019
MOL_WEIGHT  1042.1387
EFFICACY    Antineoplastic, Diagnostic aid
COMMENT     Treatment of and imaging agent for prostate cancer
DBLINKS     CAS: 1702967-37-0
            PubChem: 405226563
ATOM        74
            1   C1x C     5.6700  -24.9900
            2   C1x C     5.6700  -26.3900
            3   N1y N     6.8600  -27.0900
            4   N1y N     6.8600  -24.2900
            5   C1x C     7.2100  -22.9600
            6   C1x C     8.7500  -22.9600
            7   N1y N     9.3100  -27.0900
            8   C1x C    10.5000  -26.3900
            9   C1x C    10.5000  -24.9900
            10  N1y N     9.3100  -24.2900
            11  C1x C     8.9600  -28.4200
            12  C1x C     7.4200  -28.4200
            13  C1b C     5.6700  -23.5900
            14  C1b C    10.5000  -27.7900
            15  C5a C    11.6900  -27.0900
            16  N1b N    12.8800  -27.7900
            17  O5a O    11.6900  -25.6900
            18  C1b C    10.5000  -23.5900
            19  C6a C    10.5000  -22.1900
            20  O6a O    11.6900  -21.4900
            21  O6a O     9.3100  -21.4900
            22  C6a C     5.6700  -22.1900
            23  O6a O     6.8600  -21.4900
            24  O6a O     4.4800  -21.4900
            25  C6a C     4.4800  -27.0900
            26  C1b C     5.6700  -27.7900
            27  O6a O     3.2900  -27.7900
            28  O6a O     4.4800  -25.6900
            29  C1b C    14.0981  -27.0999
            30  C1y C    15.2795  -27.7950
            31  C1x C    15.2680  -29.1900
            32  C1x C    16.4746  -29.9000
            33  C1y C    17.6928  -29.2100
            34  C1x C    17.7043  -27.8150
            35  C1x C    16.4977  -27.1050
            36  C5a C    18.9032  -29.9223
            37  N1b N    20.1327  -29.2263
            38  O5a O    18.8916  -31.2900
            39  C1c C    20.1327  -27.8263
            40  C5a C    21.3504  -27.1231
            41  C1b C    18.9551  -27.1471
            42  C8y C    18.9551  -25.7471
            43  C8x C    20.1730  -25.0439
            44  C8y C    20.1729  -23.6439
            45  C8y C    18.9604  -22.9439
            46  C8x C    17.7426  -23.6471
            47  C8x C    17.7426  -25.0471
            48  C8x C    21.3853  -22.9438
            49  C8x C    21.3852  -21.5438
            50  C8x C    20.1727  -20.8439
            51  C8x C    18.9603  -21.5439
            52  N1b N    22.5482  -27.8141
            53  O5a O    21.3500  -25.6900
            54  C1b C    23.7645  -27.1113
            55  C1b C    24.9421  -27.7906
            56  C1b C    26.1379  -27.0995
            57  C1b C    27.3255  -27.7846
            58  C1c C    28.5161  -27.0964
            59  N1b N    29.7064  -27.7831
            60  C6a C    28.5156  -25.6902
            61  O6a O    27.2838  -24.9793
            62  O6a O    29.7086  -25.0008
            63  C5a C    30.8957  -27.0957
            64  N1b N    32.0866  -27.7827
            65  O5a O    30.8952  -25.6902
            66  C1c C    33.2756  -27.0955
            67  C1b C    34.4667  -27.7826
            68  C6a C    33.2751  -25.6902
            69  O6a O    32.0436  -24.9796
            70  O6a O    34.4685  -25.0006
            71  C1b C    35.6556  -27.0954
            72  C6a C    36.8467  -27.7826
            73  O6a O    38.0356  -27.0955
            74  O6a O    36.8474  -29.1897
BOND        77
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12   3 1
            13   13   4 1
            14    7  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 2
            18   18  10 1
            19   18  19 1
            20   19  20 2
            21   19  21 1
            22   13  22 1
            23   22  23 1
            24   22  24 2
            25   25  26 1
            26   26   3 1
            27   25  27 1
            28   25  28 2
            29   16  29 1
            30   30  29 1 #Up
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   30  35 1
            37   33  36 1 #Down
            38   36  37 1
            39   36  38 2
            40   39  37 1 #Up
            41   39  40 1
            42   39  41 1
            43   41  42 1
            44   42  43 2
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   42  47 1
            50   44  48 1
            51   48  49 2
            52   49  50 1
            53   50  51 2
            54   45  51 1
            55   40  52 1
            56   40  53 2
            57   52  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   58  60 1 #Up
            64   60  61 1
            65   60  62 2
            66   59  63 1
            67   63  64 1
            68   63  65 2
            69   66  64 1
            70   66  67 1
            71   66  68 1 #Down
            72   68  69 2
            73   68  70 1
            74   67  71 1
            75   71  72 1
            76   72  73 1
            77   72  74 2
///
ENTRY       D11698            Mixture   Drug
NAME        Cyclopentolate hydrochloride and phenylephrine hydrochloride;
            Cyclomydril (TN)
COMPONENT   Cyclopentolate hydrochloride [DR:D01002], Phenylephrine hydrochloride [DR:D00511]
REMARK      Product: D11698<US>
EFFICACY    Midriatic
DBLINKS     PubChem: 405226564
///
ENTRY       D11699            Mixture   Drug
NAME        Sulfacetamide sodium and prednisolone
COMPONENT   Sulfacetamide sodium [DR:D00871], (Prednisolone acetate [DR:D00980] | Prednisolone sodium phosphate [DR:D00981])
REMARK      Product: D11699<US>
EFFICACY    Antibacterial, Anti-inflammatory
DBLINKS     PubChem: 405226565
///
ENTRY       D11700            Mixture   Drug
NAME        Elexacaftor, ivacaftor and tezacaftor;
            Trikafta (TN);
            Kaftrio (TN)
COMPONENT   Elexacaftor [DR:D11507], Ivacaftor [DR:D09916], Tezacaftor [DR:D11041]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: R07AX32
            Product: D11700<US>
EFFICACY    Cystic fibrosis treatment
  DISEASE   Cystic fibrosis (CFTR F508del mutation) [DS:H00218]
TARGET      CFTR* [HSA_VAR:1080v1] [HSA:1080] [KO:K05031]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     PubChem: 405226566
///
ENTRY       D11701                      Drug
NAME        Luspatercept (USAN/INN);
            Luspatercept-aamt;
            Reblozyl (TN)
FORMULA     C3350H5070N906O1044S38
EXACT_MASS  75910.0875
MOL_WEIGHT  75958.0146
SEQUENCE    ETRECIYYNA NWELERTNQS GLERCEGEQD KRLHCYASWR NSSGTIELVK KGCWDDDFNC
            YDRQECVATE ENPQVYFCCC EGNFCNERFT HLPEAGGPEV TYEPPPTGGG THTCPPCPAP
            ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSREEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (Disulfide bridge: 5-35, 25-53, 60-79, 66-78, 80-85, 114-114', 117-117', 149-209, 255-313, 5'-35', 25'-53', 60'-79', 66'-78', 80'-85', 149'-209', 255'-313')
  TYPE      Peptide
REMARK      ATC code: B03XA06
            Product: D11701<US>
EFFICACY    Anti-anemic, Erythroid maturation agent
  DISEASE   beta Thalassemia [DS:H00228]
COMMENT     Treatment of anemia associated with ineffective erythropoiesis
TARGET      ACVR2B [HSA:93] [KO:K13596]
DBLINKS     CAS: 1373715-00-4
            PubChem: 405226567
///
ENTRY       D11702                      Drug
NAME        Givosiran (USAN/INN)
FORMULA     C524H694F16N173O316P43S6
EXACT_MASS  16292.034
MOL_WEIGHT  16300.3229
REMARK      ATC code: A16AX16
            Chemical structure group: DG03084
            Product (DG03084): D11708<JP/US>
EFFICACY    Accumulation reduction (neurotoxic intermediates)
COMMENT     RNA interference (RNAi) drug
            Treatment of acute hepatic porphyria
TARGET      ALAS1 [HSA:211] [KO:K00643] (mRNA)
DBLINKS     CAS: 1639325-43-1
            PubChem: 405226568
///
ENTRY       D11703                      Drug
NAME        Opinercept (INN)
SEQUENCE    LPAQVAFTPY APEPGSTCRL REYYDQTAQM CCSKCSPGQH AKVFCTKTSD TVCDSCEDST
            YTQLWNWVPE CLSCGSRCSS DQVETQACTR EQNRICTCRP GWYCALSKQE GCRLCAPLRK
            CRPGFGVARP GTETSDVVCK PCAPGTFSNT TSSTDICRPH QICNVVAIPG NASMDAVCTS
            TSPTRSMAPG AVHLPQPVST RSQHTQPTPE PSTAPSTSFL LPMGPSPPAE GSTGDEPKSC
            DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Disulfide bridge: 18-31, 32-45, 35-53, 45-387, 56-71, 74-88, 78-96, 98-104, 112-121, 115-139, 142-157, 163-178, 240-240', 246-246', 249-249', 281-341)
  TYPE      Peptide
REMARK      ATC code: L04AB07
EFFICACY    Anti-inflammatory, Antirheumatic, TNF-alpha inhibitor
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
INTERACTION  
DBLINKS     CAS: 2055118-96-0
            PubChem: 405226569
///
ENTRY       D11704                      Drug
NAME        Patent blue V
FORMULA     (C27H31N2O6S2)2. Ca
EXACT_MASS  1126.2873
MOL_WEIGHT  1127.4277
REMARK      ATC code: V04CX09
EFFICACY    Diagnostic aid (lymphangiography)
DBLINKS     CAS: 3536-49-0
            PubChem: 405226570
ATOM        75
            1   C2x C     5.4595  -25.5789
            2   C2x C     6.8594  -25.5663
            3   C2y C     7.5487  -24.3701
            4   C2x C     6.8381  -23.1864
            5   C2x C     5.4381  -23.1990
            6   C2y C     4.7489  -24.3952
            7   N2b N     3.3489  -24.4078 #+
            8   C2c C     8.9487  -24.3575
            9   C8y C     9.6593  -25.5412
            10  C8y C     9.7729  -22.6001
            11  C8x C     8.9700  -26.7374
            12  C8x C     9.6813  -27.9911
            13  C8y C    11.0813  -27.9786
            14  C8x C    11.7006  -26.7829
            15  C8x C    11.0593  -25.5286
            16  C8x C    11.1729  -22.5875
            17  C8y C    11.8622  -21.3913
            18  C8x C    11.1515  -20.2076
            19  C8x C     9.7516  -20.2202
            20  C8y C     9.0623  -21.4164
            21  C1b C     2.6596  -25.6040
            22  C1b C     2.7083  -23.2235
            23  N1c N    11.7919  -29.1622
            24  C1b C    11.1026  -30.3585
            25  C1b C    13.1219  -29.2203
            26  C1a C    13.8325  -30.3340
            27  C1a C    11.7433  -31.5428
            28  S4a S     7.7324  -21.4283
            29  S4a S    13.2621  -21.4487
            30  O1d O     6.3324  -21.4409 #-
            31  O1d O     7.7198  -20.0284
            32  O1d O     7.6749  -22.8283
            33  O1d O    14.6621  -21.4362 #-
            34  O1d O    13.2496  -19.9788
            35  O1d O    13.2047  -22.8487
            36  C1a C     3.3703  -26.7877
            37  C1a C     3.3969  -21.9573
            38  Z   Ca   17.1500  -25.6340 #2+
            39  C2x C    29.8198  -25.9714
            40  C2x C    28.4198  -25.9708
            41  C2y C    27.7193  -27.1605
            42  C2x C    28.4188  -28.3508
            43  C2x C    29.8188  -28.3514
            44  C2y C    30.5193  -27.1617
            45  N2b N    31.9193  -27.1623 #+
            46  C2c C    26.3193  -27.1599
            47  C8y C    25.6198  -25.9696
            48  C8y C    25.4785  -28.9095
            49  C8x C    26.3203  -24.7799
            50  C8x C    25.6209  -23.5196
            51  C8y C    24.2209  -23.5190
            52  C8x C    23.5904  -24.7087
            53  C8x C    24.2198  -25.9690
            54  C8x C    24.0785  -28.9089
            55  C8y C    23.3780  -30.0986
            56  C8x C    24.0775  -31.2889
            57  C8x C    25.4775  -31.2895
            58  C8y C    26.1780  -30.0998
            59  C1b C    32.6198  -25.9726
            60  C1b C    32.5488  -28.3526
            61  N1c N    23.5214  -22.3287
            62  C1b C    24.2219  -21.1390
            63  C1b C    22.1914  -22.3281
            64  C1a C    21.4919  -21.1378
            65  C1a C    23.5924  -19.9487
            66  S4a S    27.5080  -30.1004
            67  S4a S    21.9780  -30.0980
            68  O1d O    28.9080  -30.1010 #-
            69  O1d O    27.5074  -31.5004
            70  O1d O    27.5086  -28.7004
            71  O1d O    20.5780  -30.0974 #-
            72  O1d O    21.9774  -31.4980
            73  O1d O    21.9786  -28.6980
            74  C1a C    31.9203  -24.7823
            75  C1a C    31.8482  -29.6123
BOND        78
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   10  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   10  20 1
            23    7  21 1
            24    7  22 1
            25   13  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 1
            29   24  27 1
            30   20  28 1
            31   17  29 1
            32   28  30 1
            33   28  31 2
            34   28  32 2
            35   29  33 1
            36   29  34 2
            37   29  35 2
            38   21  36 1
            39   22  37 1
            40   39  40 2
            41   40  41 1
            42   41  42 1
            43   42  43 2
            44   43  44 1
            45   39  44 1
            46   44  45 2
            47   41  46 2
            48   46  47 1
            49   46  48 1
            50   47  49 2
            51   49  50 1
            52   50  51 2
            53   51  52 1
            54   52  53 2
            55   47  53 1
            56   48  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   48  58 1
            62   45  59 1
            63   45  60 1
            64   51  61 1
            65   61  62 1
            66   61  63 1
            67   63  64 1
            68   62  65 1
            69   58  66 1
            70   55  67 1
            71   66  68 1
            72   66  69 2
            73   66  70 2
            74   67  71 1
            75   67  72 2
            76   67  73 2
            77   59  74 1
            78   60  75 1
///
ENTRY       D11705            Mixture   Drug
NAME        Amlodipine and celecoxib;
            Consensi (TN)
COMPONENT   (Amlodipine [DR:D07450] | Amlodipine besylate [DR:D00615] | Amlodipine maleate [DR:D02914]), Celecoxib [DR:D00567]
REMARK      ATC code: C08CA51
EFFICACY    Antihypertensive, Anti-inflammatory
  DISEASE   Hypertension [DS:H01633]
COMMENT     Treatment to amlodipine for hypertension and celecoxib for osteoarthritis
DBLINKS     PubChem: 405226571
///
ENTRY       D11706            Mixture   Drug
NAME        Omeprazole and sodium bicarbonate;
            Zegerid (TN)
COMPONENT   Omeprazole [DR:D00455], Sodium bicarbonate [DR:D01203]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D11706<US>
EFFICACY    Anti-ulcerative
  DISEASE   Duodenal ulcer [DS:H01634]
            Gastric ulcer [DS:H01634]
            Gastroesophageal reflux disease [DS:H01602]
COMMENT     Omeprazole is metabolized by CYP2C19 with some contribution from CYP3A4.
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 774595-73-2
            PubChem: 405226572
///
ENTRY       D11707                      Drug
NAME        Golodirsen (USAN/INN);
            Vyondys 53 (TN)
FORMULA     C305H481N138O112P25
EXACT_MASS  8642.9625
MOL_WEIGHT  8647.2841
REMARK      ATC code: M09AX08
            Product: D11707<US>
EFFICACY    Translation inhibitor
  DISEASE   Duchenne muscular dystrophy (DMD variant amenable to exon 53 skipping) [DS:H01963]
COMMENT     Antisense oligonucleotide
TARGET      DMD* [HSA_VAR:1756v1] [HSA:1756] [KO:K10366]
DBLINKS     CAS: 1422959-91-8
            PubChem: 405226573
///
ENTRY       D11708                      Drug
NAME        Givosiran sodium (JAN);
            Givlaari (TN)
FORMULA     C524H694F16N173O316P43S6.43Na
EXACT_MASS  17280.5941
MOL_WEIGHT  17288.883
REMARK      Therapeutic category: 3999
            ATC code: A16AX16
            Chemical structure group: DG03084
            Product (DG03084): D11708<JP/US>
EFFICACY    Accumulation reduction (neurotoxic intermediates)
  DISEASE   Acute hepatic porphyria [DS:H00202]
COMMENT     RNA interference (RNAi) drug
            Treatment of acute hepatic porphyria
TARGET      ALAS1 [HSA:211] [KO:K00643] (mRNA)
INTERACTION  
DBLINKS     PubChem: 405226574
///
ENTRY       D11709                      Drug
NAME        Ascrinvacumab (USAN/INN)
FORMULA     C6396H9850N1694O2012S44
EXACT_MASS  143988.8233
MOL_WEIGHT  144077.6488
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSQTLSL TCTVSGGSIS SGEYYWNWIR QHPGKGLEWI GYIYYSGSTY
            YNPSLKSRVT ISVDTSKNQF SLKLSSVTAA DTAVYYCARE SVAGFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSNFGTQTYT CNVDHKPSNT KVDKTVERKC CVECPPCPAP PVAGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTFRVV
            SVLTVVHQDW LNGKEYKCKV SNKGLPAPIE KTISKTKGQP REPQVYTLPP SREEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPMLDSDGS FFLYSKLTVD KSRWQQGNVF
            SCSVMHEALH NHYTQKSLSL SPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GTSSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H97, H132-L215, H145-H201, H220-H'220, H221-H'221, H224-H'224, H227-H'227, H258-H318, H364-H422, H'22-H'97, H'132-L'215, H'145-H'201, H'258-H'318, H'364-H'422, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-activin receptor-like kinase antibody
COMMENT     Monoclonal antibody
TARGET      ACVRL1 [HSA:94] [KO:K13594]
DBLINKS     CAS: 1463459-96-2
            PubChem: 405226575
///
ENTRY       D11710            Mixture   Drug
NAME        Phentermine and topiramate;
            Qsymia (TN)
COMPONENT   (Phentermine hydrochloride [DR:D05459] | Phentermine [DR:D05458]), Topiramate [DR:D00537]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D11710<US>
EFFICACY    Antiobesity
COMMENT     Phentermine is metabolized by CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 960078-81-3
            PubChem: 405226576
///
ENTRY       D11711            Mixture   Drug
NAME        Dapagliflozin, metformin and saxagliptin;
            Qternmet xr (TN)
COMPONENT   Dapagliflozin propanediol [DR:D09763], Metformin hydrochloride [DR:D00944], Saxagliptin hydrate [DR:D09753]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03228  Combination of metformin, DPP-4 inhibitor and SGLT2 inhibitor
REMARK      ATC code: A10BD25
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
DBLINKS     PubChem: 405226577
///
ENTRY       D11712                      Drug
NAME        Pralsetinib (USAN/INN);
            Gavreto (TN)
FORMULA     C27H32FN9O2
EXACT_MASS  533.2663
MOL_WEIGHT  533.6005
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      ATC code: L01EX23
            Chemical structure group: DG03223
            Product (DG03223): D11712<US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (RET fusion positive) [DS:H00014]
            Medullary thyroid cancer (RET mutant) [DS:H01592]
            Thyroid cancer (RET fusion positive) [DS:H00032]
COMMENT     Treatment of RET-driven malignacies
TARGET      RET* [HSA_VAR:5979v1] [HSA:5979] [KO:K05126]
  NETWORK   N10025  Tyrosine kinase inhibitor to RET fusion
INTERACTION  
DBLINKS     CAS: 2097132-94-8
            PubChem: 405226578
ATOM        39
            1   C8y C    24.0100  -15.2600
            2   N5x N    24.0100  -13.8600
            3   C8x C    22.8200  -13.1600
            4   C8y C    21.5600  -13.8600
            5   C8x C    21.5600  -15.2600
            6   C8x C    22.8200  -15.9600
            7   N4y N    25.2000  -15.9600
            8   C8x C    25.2000  -17.3600
            9   C8y C    26.4600  -17.8500
            10  C8x C    27.3700  -16.7300
            11  N5x N    26.5300  -15.6100
            12  X   F    26.8800  -19.1800
            13  C1c C    20.3700  -13.1600
            14  N1b N    19.1800  -13.8600
            15  C1a C    20.3700  -11.7600
            16  C5a C    17.9900  -13.1600
            17  C1z C    16.8000  -13.8600
            18  O5a O    17.9900  -11.7600
            19  C1x C    15.6100  -13.1600
            20  C1x C    14.3500  -13.8600
            21  C1y C    14.3500  -15.2600
            22  C1x C    15.5400  -15.9600
            23  C1x C    16.8000  -15.2600
            24  O2a O    16.8000  -12.4600
            25  C1a C    15.6100  -11.7600
            26  C8y C    13.1600  -15.9600
            27  N5x N    11.9700  -15.2600
            28  C8y C    10.7100  -15.9600
            29  C8x C    10.7100  -17.3600
            30  C8y C    11.9000  -18.0600
            31  N5x N    13.1600  -17.3600
            32  C1a C    11.9000  -19.4600
            33  N1b N     9.5200  -15.2600
            34  C8y C     8.3300  -15.9600
            35  N5x N     7.0000  -15.5400
            36  N4x N     6.1600  -16.6600
            37  C8y C     7.0000  -17.7800
            38  C8x C     8.3300  -17.3600
            39  C1a C     6.5800  -19.0400
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    9  12 1
            14    4  13 1
            15   13  14 1
            16   13  15 1 #Up
            17   14  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   17  23 1
            26   17  24 1 #Down
            27   24  25 1
            28   21  26 1 #Down
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   30  32 1
            36   28  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 1
            41   37  38 2
            42   34  38 1
            43   37  39 1
///
ENTRY       D11713                      Drug
NAME        Selpercatinib (JAN/USAN/INN);
            Retevmo (TN)
FORMULA     C29H31N7O3
EXACT_MASS  525.2488
MOL_WEIGHT  525.6015
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01EX22
            Product: D11713<JP/US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (RET fusion positive) [DS:H00014]
            Medullary thyroid cancer (RET mutant) [DS:H01592]
            Thyroid cancer (RET fusion positive) [DS:H00032]
COMMENT     Treatment of solid tumors
TARGET      RET* [HSA_VAR:5979v1 5979v2] [HSA:5979] [KO:K05126]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
  NETWORK   N10025  Tyrosine kinase inhibitor to RET fusion
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 2152628-33-4
            PubChem: 405226579
            PDB-CCD: Q6G
ATOM        39
            1   N1y N    18.0600  -15.8200
            2   C1x C    18.0600  -17.2200
            3   C1y C    19.2500  -17.9200
            4   N1y N    20.5100  -17.2200
            5   C1y C    20.5100  -15.8200
            6   C1x C    19.2500  -15.1200
            7   C1b C    21.7000  -17.9200
            8   C8y C    22.8900  -17.2200
            9   C8x C    24.0800  -17.9200
            10  N5x N    25.3400  -17.2200
            11  C8y C    25.3400  -15.8200
            12  C8x C    24.1500  -15.1200
            13  C8x C    22.8900  -15.8200
            14  O2a O    26.5300  -15.1200
            15  C1a C    27.7200  -15.8200
            16  C8y C    16.8700  -15.1200
            17  C8x C    16.8700  -13.7200
            18  C8x C    15.6100  -13.0200
            19  C8y C    14.4200  -13.7200
            20  C8x C    14.4200  -15.1200
            21  N5x N    15.6100  -15.8200
            22  C8y C    13.2300  -13.0200
            23  C8y C    13.2300  -11.6200
            24  N4y N    11.9700  -10.9200
            25  C8x C    10.7800  -11.6200
            26  C8y C    10.7800  -13.0200
            27  C8x C    11.9700  -13.7200
            28  C8y C    14.2800  -10.7100
            29  C8x C    13.6500   -9.3800
            30  N5x N    12.3200   -9.5200
            31  O2a O     9.5900  -13.7200
            32  C1b C     8.4000  -13.0200
            33  C1d C     7.2100  -13.7200
            34  O1a O     5.9500  -14.4200
            35  C1a C     6.5100  -12.5300
            36  C1a C     7.9100  -14.9100
            37  C3b C    15.6800  -10.9900
            38  N3a N    17.0100  -11.2700
            39  C1x C    19.2500  -16.5200
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17    1  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   22  27 2
            31   23  28 2
            32   28  29 1
            33   29  30 2
            34   24  30 1
            35   26  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   33  35 1
            40   33  36 1
            41   28  37 1
            42   37  38 3
            43    3  39 1
            44   39   5 1
///
ENTRY       D11714                      Drug
NAME        Vocacapsaicin (USAN)
FORMULA     C26H41N3O4
EXACT_MASS  459.3097
MOL_WEIGHT  459.6214
REMARK      Chemical structure group: DG03086
EFFICACY    Analgesic
COMMENT     Treatment of post-surgical pain
DBLINKS     PubChem: 405226580
ATOM        33
            1   C8y C    16.1700  -18.3400
            2   C8x C    14.9800  -18.9700
            3   C8x C    16.1700  -16.9400
            4   C1b C    17.4300  -18.9700
            5   C8y C    13.7900  -18.3400
            6   C8x C    14.9800  -16.1700
            7   N1b N    18.6200  -18.3400
            8   C8y C    13.7900  -16.9400
            9   O2a O    12.4600  -18.9700
            10  C5a C    19.8100  -18.9700
            11  O7a O    12.4600  -16.1700
            12  C1a C    11.2700  -18.3400
            13  C1b C    21.1400  -18.3400
            14  O5a O    19.8100  -20.4400
            15  C1b C    22.3300  -18.9700
            16  C1b C    23.5200  -18.2700
            17  C1b C    24.7800  -18.9700
            18  C2b C    25.9700  -18.2700
            19  C2b C    27.1600  -18.9700
            20  C1c C    28.4200  -18.2700
            21  C1a C    29.6100  -18.9700
            22  C1a C    28.4200  -16.8700
            23  C7a C    12.5300  -14.7700
            24  O6a O    13.7200  -14.0700
            25  N1y N    11.3400  -14.0000
            26  C1x C    11.3400  -12.6000
            27  C1x C    10.0800  -11.9000
            28  C1x C     8.8900  -12.6000
            29  C1x C     8.8900  -14.0000
            30  C1y C    10.0800  -14.7000
            31  C1b C    10.0800  -16.1000
            32  N1b N     8.8900  -16.8000
            33  C1a C     7.7000  -16.1000
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 1
            23   11  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
///
ENTRY       D11715                      Drug
NAME        Vocacapsaicin hydrochloride (USAN)
FORMULA     C26H41N3O4. HCl
EXACT_MASS  495.2864
MOL_WEIGHT  496.0824
REMARK      Chemical structure group: DG03086
EFFICACY    Analgesic
COMMENT     Treatment of post-surgical pain
DBLINKS     PubChem: 405226581
ATOM        34
            1   C8y C    16.1871  -18.4294
            2   C8x C    14.9958  -19.0601
            3   C8x C    16.1871  -17.0280
            4   C1b C    17.4484  -19.0601
            5   C8y C    13.8046  -18.4294
            6   C8x C    14.9958  -16.2571
            7   N1b N    18.6397  -18.4294
            8   C8y C    13.8046  -17.0280
            9   O2a O    12.4732  -19.0601
            10  C5a C    19.8309  -19.0601
            11  O7a O    12.4732  -16.2571
            12  C1a C    11.2819  -18.4294
            13  C1b C    21.0922  -18.4294
            14  O5a O    19.8309  -20.4616
            15  C1b C    22.2835  -19.0601
            16  C1b C    23.4748  -18.3594
            17  C1b C    24.7361  -19.0601
            18  C2b C    25.9273  -18.3594
            19  C2b C    27.1186  -19.0601
            20  C1c C    28.3799  -18.3594
            21  C1a C    29.5712  -19.0601
            22  C1a C    28.3799  -16.9579
            23  C7a C    12.5432  -14.8557
            24  O6a O    13.7345  -14.1549
            25  N1y N    11.3520  -14.0849
            26  C1x C    11.3520  -12.6834
            27  C1x C    10.0906  -11.9826
            28  C1x C     8.8994  -12.6834
            29  C1x C     8.8994  -14.0849
            30  C1y C    10.0906  -14.7856
            31  C1b C    10.0906  -16.1871
            32  N1b N     8.8994  -16.8878
            33  C1a C     7.7081  -16.1871
            34  X   Cl   24.7100  -12.8800
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 1
            23   11  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
///
ENTRY       D11716                      Drug
NAME        Odevixibat (USAN);
            Bylvay (TN)
FORMULA     C37H48N4O8S2
EXACT_MASS  740.2914
MOL_WEIGHT  740.929
CLASS       Transporter substrate
             DG01665  ABCB1 substrate
REMARK      ATC code: A05AX05
            Product: D11716<US>
EFFICACY    Hepatoprotectants, Bile acid transporter (ASBT/IBAT) inhibitor
  DISEASE   Progressive familial intrahepatic cholestasis [DS:H00624]
COMMENT     Treatment of cholestatic liver disease
            Bylvay may not be effective in PFIC type 2 patients with ABCB11 variants resulting in non-functional or complete absence of bile salt export pump protein (BSEP-3).
TARGET      SLC10A2 (ASBT, IBAT) [HSA:6555] [KO:K14342]
METABOLISM  Transporter: ABCB1 [HSA:5243]
INTERACTION  
DBLINKS     CAS: 501692-44-0
            PubChem: 405226582
ATOM        51
            1   C8y C    17.7284  -15.1357
            2   S2x S    16.6073  -14.2248
            3   N1x N    15.2759  -14.5751
            4   C1z C    14.6452  -15.8365
            5   C8y C    17.7284  -16.5372
            6   C1x C    15.2759  -17.0978
            7   N1y N    16.6073  -17.3781
            8   C8x C    18.9897  -17.2379
            9   C8y C    20.1810  -16.5372
            10  C8y C    20.1810  -15.1357
            11  C8x C    18.9897  -14.4350
            12  O3c O    16.2569  -12.8934
            13  O3c O    17.8686  -13.5241
            14  C8y C    16.9576  -18.7795
            15  C8x C    15.9065  -19.7605
            16  C8x C    16.1868  -21.0919
            17  C8x C    17.5182  -21.5124
            18  C8x C    18.5693  -20.5313
            19  C8x C    18.2890  -19.2000
            20  C1b C    13.6642  -16.8175
            21  C1b C    13.4540  -15.1357
            22  C1b C    12.2627  -15.8365
            23  C1b C    11.0715  -15.1357
            24  C1a C     9.8803  -15.8365
            25  C1b C    13.6642  -18.2189
            26  S2a S    21.4423  -17.2379
            27  C1a C    22.6335  -16.6073
            28  O2a O    21.4423  -14.4350
            29  C1b C    22.6335  -15.1357
            30  C5a C    23.8248  -14.4350
            31  N1b N    25.0160  -15.1357
            32  O5a O    23.8248  -13.0335
            33  C1c C    26.2072  -14.4350
            34  C8y C    27.3985  -15.1357
            35  C5a C    26.2072  -13.0335
            36  C1b C    12.4495  -18.9203
            37  N1b N    27.4047  -12.3418
            38  O5a O    24.9685  -12.3184
            39  C1c C    27.4049  -10.9204
            40  C6a C    28.5912  -10.2354
            41  C1b C    26.1664  -10.2049
            42  C1a C    24.9576  -10.9025
            43  O6a O    29.7736  -10.9179
            44  O6a O    28.5914   -8.8204
            45  C8x C    27.3870  -16.5199
            46  C8x C    28.5936  -17.2300
            47  C8y C    29.8118  -16.5401
            48  C8x C    29.8233  -15.1559
            49  C8x C    28.6167  -14.4458
            50  O1a O    31.0156  -17.2484
            51  C1a C    11.2363  -18.2199
BOND        54
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    2  12 2
            14    2  13 2
            15    7  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    4  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1
            28    9  26 1
            29   26  27 1
            30   10  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   30  32 2
            35   31  33 1
            36   33  34 1
            37   33  35 1 #Up
            38   25  36 1
            39   35  37 1
            40   35  38 2
            41   39  37 1 #Up
            42   39  40 1
            43   39  41 1
            44   41  42 1
            45   40  43 1
            46   40  44 2
            47   34  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   34  49 1
            53   47  50 1
            54   36  51 1
///
ENTRY       D11717                      Drug
NAME        Tepotinib (USAN/INN)
FORMULA     C29H28N6O2
EXACT_MASS  492.2274
MOL_WEIGHT  492.5716
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EX21
            Chemical structure group: DG03087
            Product (DG03087): D11073<JP/US>
EFFICACY    Antineoplastic
TARGET      MET [HSA:4233] [KO:K05099]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 1100598-32-0
            PubChem: 405226583
            PDB-CCD: 3E8
ATOM        37
            1   C8y C    12.2500  -19.6000
            2   C8x C    12.2500  -18.2000
            3   C8x C    13.4400  -17.5000
            4   C8x C    14.7000  -18.2000
            5   C8y C    14.7000  -19.6000
            6   C8x C    13.4400  -20.3000
            7   C3b C    11.0600  -20.3000
            8   N3a N     9.8000  -21.0000
            9   C8y C    15.8900  -20.3000
            10  N5x N    17.0800  -19.6000
            11  N4y N    18.3400  -20.3000
            12  C8y C    18.3400  -21.7000
            13  C8x C    17.1500  -22.4000
            14  C8x C    15.8900  -21.7000
            15  C1b C    19.5300  -19.6000
            16  C8y C    20.7200  -20.3000
            17  C8x C    21.9100  -19.6000
            18  C8y C    23.1700  -20.3000
            19  C8x C    23.1700  -21.7000
            20  C8x C    21.9800  -22.4000
            21  C8x C    20.7200  -21.7000
            22  C8y C    24.3600  -19.6000
            23  N5x N    24.3600  -18.2000
            24  C8x C    25.6200  -17.5000
            25  C8y C    26.8100  -18.2000
            26  C8x C    26.8100  -19.6000
            27  N5x N    25.6200  -20.3000
            28  O2a O    28.0000  -17.5000
            29  C1b C    29.1900  -18.2000
            30  C1y C    30.3800  -17.5000
            31  C1x C    30.3800  -16.1000
            32  C1x C    31.6400  -15.4000
            33  N1y N    32.8300  -16.1000
            34  C1x C    32.8300  -17.5000
            35  C1x C    31.6400  -18.2000
            36  C1a C    34.0200  -15.4000
            37  O5x O    19.5300  -22.4000
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1
            40   33  36 1
            41   12  37 2
///
ENTRY       D11718                      Drug
NAME        Taniborbactam (USAN/INN)
FORMULA     C19H28BN3O5
EXACT_MASS  389.2122
MOL_WEIGHT  389.2537
REMARK      Chemical structure group: DG03088
EFFICACY    Antibacterial, beta-Lactamase inhibitor
COMMENT     Treatment of bacterial infection
TARGET      serine-beta-lactamases
            metallo-beta-lactamases
DBLINKS     CAS: 1613267-49-4
            PubChem: 405226584
            PDB-CCD: KJK
ATOM        28
            1   C8x C     4.9700  -15.1900
            2   C8x C     4.9700  -16.5900
            3   C8x C     6.1824  -17.2900
            4   C8y C     7.3949  -16.5900
            5   C8y C     7.3949  -15.1900
            6   C8y C     6.1824  -14.4900
            7   C6a C     6.1824  -13.0902
            8   O6a O     4.9532  -12.3803
            9   O6a O     7.3780  -12.3998
            10  C1x C     8.6073  -17.2900
            11  C1y C     9.8197  -16.5900
            12  Z   B     9.8197  -15.1900
            13  O2x O     8.6073  -14.4900
            14  O1a O    11.0173  -14.4985
            15  N1b N    11.0173  -17.2815
            16  C5a C    12.2056  -16.5955
            17  C1b C    13.3964  -17.2831
            18  O5a O    12.2057  -15.1902
            19  C1y C    14.5860  -16.5963
            20  C1x C    15.7761  -17.2835
            21  C1x C    16.9886  -16.5837
            22  C1y C    16.9888  -15.1837
            23  C1x C    15.7987  -14.4964
            24  C1x C    14.5862  -15.1963
            25  N1b N    18.2143  -14.4761
            26  C1b C    19.4219  -15.1733
            27  C1b C    20.6032  -14.4913
            28  N1a N    21.7975  -15.1811
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    5  13 1
            15   12  14 1
            16   11  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   19  17 1 #Down
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1 #Up
            28   25  26 1
            29   26  27 1
            30   27  28 1
///
ENTRY       D11719                      Drug
NAME        Taniborbactam hydrochloride (USAN)
FORMULA     C19H28BN3O5. 2HCl
EXACT_MASS  461.1656
MOL_WEIGHT  462.1756
REMARK      Chemical structure group: DG03088
EFFICACY    Antibacterial, beta-Lactamase inhibitor
COMMENT     Treatment of bacterial infection
TARGET      serine-beta-lactamases
            metallo-beta-lactamases
DBLINKS     CAS: 2244235-49-0
            PubChem: 405226585
ATOM        30
            1   C8x C    10.1403  -16.5041
            2   C8x C    10.1403  -17.9028
            3   C8x C    11.3991  -18.6021
            4   C8y C    12.5879  -17.9028
            5   C8y C    12.5879  -16.5041
            6   C8y C    11.3991  -15.8048
            7   C6a C    11.3991  -14.4062
            8   O6a O    10.1403  -13.7068
            9   O6a O    12.5879  -13.7068
            10  C1x C    13.8467  -18.6021
            11  C1y C    15.0356  -17.9028
            12  Z   B    15.0356  -16.5041
            13  O2x O    13.8467  -15.8048
            14  O1a O    16.2244  -15.8048
            15  N1b N    16.2244  -18.6021
            16  C5a C    17.4133  -17.9028
            17  C1b C    18.6021  -18.6021
            18  O5a O    17.4133  -16.5041
            19  C1y C    19.7910  -17.9028
            20  C1x C    20.9798  -18.6021
            21  C1x C    22.2386  -17.9028
            22  C1y C    22.2386  -16.5041
            23  C1x C    21.0498  -15.8048
            24  C1x C    19.7910  -16.5041
            25  N1b N    23.4275  -15.8048
            26  C1b C    24.6863  -16.5041
            27  C1b C    25.8751  -15.8048
            28  N1a N    27.0640  -16.5041
            29  X   Cl   25.7600  -19.8800
            30  X   Cl   25.7600  -19.8800
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    5  13 1
            15   12  14 1
            16   11  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   19  17 1 #Down
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1 #Up
            28   25  26 1
            29   26  27 1
            30   27  28 1
BRACKET     1    24.1500  -20.6500   24.1500  -18.9000
            1    26.6700  -18.9000   26.6700  -20.6500
            1  2
  ORIGINAL  1   29
  REPEAT    1   30
///
ENTRY       D11720                      Drug
NAME        Acalabrutinib maleate (USAN)
FORMULA     C26H23N7O2. C4H4O4
EXACT_MASS  581.2023
MOL_WEIGHT  581.5787
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      ATC code: L01EL02
            Chemical structure group: DG03089
            Product (DG03089): D10893<JP/US>
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     PubChem: 405226586
ATOM        43
            1   C8x C    11.9416  -14.8746
            2   N5x N    11.9416  -16.2713
            3   C8y C    13.1288  -16.9696
            4   C8y C    14.3858  -16.2713
            5   N4y N    14.3858  -14.8746
            6   C8x C    13.1288  -14.1763
            7   N1a N    13.1288  -18.3663
            8   C8y C    15.7126  -16.6903
            9   N5x N    16.4808  -15.5730
            10  C8y C    15.7126  -14.4556
            11  C8y C    16.8998  -17.3886
            12  C8x C    16.8998  -18.7853
            13  C8x C    18.1568  -19.4836
            14  C8y C    19.3439  -18.7853
            15  C8x C    19.3439  -17.3886
            16  C8x C    18.1568  -16.6903
            17  C1y C    16.2015  -13.1288
            18  N1y N    17.5981  -12.7098
            19  C1x C    17.5981  -11.3131
            20  C1x C    16.2713  -10.8243
            21  C1x C    15.4333  -11.9416
            22  C5a C    18.7853  -13.4081
            23  C3b C    19.9724  -12.7098
            24  O5a O    18.7853  -14.8048
            25  C3b C    21.2294  -12.0115
            26  C1a C    22.4166  -11.3131
            27  C5a C    20.5311  -19.4836
            28  N1b N    21.7183  -18.7853
            29  O5a O    20.5311  -20.8803
            30  C8y C    22.9054  -19.4138
            31  C8x C    22.9054  -20.8803
            32  C8x C    24.0926  -21.5786
            33  C8x C    25.3496  -20.8104
            34  C8x C    25.3496  -19.4138
            35  N5x N    24.0926  -18.7155
            36  O6a O    27.1600  -15.2600
            37  C6a C    28.5600  -15.2600
            38  O6a O    29.2600  -16.4724
            39  C2b C    29.2600  -14.0476
            40  C2b C    30.6598  -14.0476
            41  C6a C    31.3696  -15.2768
            42  O6a O    32.7599  -15.2766
            43  O6a O    30.6746  -16.4807
BOND        46
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     3   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   17  10 1 #Down
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   18  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 3
            29   25  26 1
            30   14  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   36  37 1
            41   37  38 2
            42   37  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   41  43 1
///
ENTRY       D11721                      Drug
NAME        Rovafovir etalafenamide (USAN)
FORMULA     C21H24FN6O6P
EXACT_MASS  506.1479
MOL_WEIGHT  506.424
REMARK      Chemical structure group: DG03090
EFFICACY    Antiviral
COMMENT     Treatment of HIV infection
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 912809-27-9
            PubChem: 405226587
ATOM        35
            1   C8y C    26.1100  -14.7700
            2   C8y C    26.1100  -13.3000
            3   N4y N    24.7800  -15.1900
            4   N5x N    27.3000  -15.4000
            5   N5x N    24.7800  -12.8800
            6   C8y C    27.3000  -12.6700
            7   C8x C    23.9400  -14.0700
            8   C8x C    28.4900  -14.7700
            9   N5x N    28.4900  -13.3000
            10  N1a N    27.3000  -11.2700
            11  C1y C    24.4300  -16.5200
            12  C2y C    24.0100  -17.8500
            13  C2x C    22.6100  -17.8500
            14  C1y C    22.1200  -16.5200
            15  O2x O    23.3100  -15.7500
            16  X   F    24.8500  -18.9700
            17  O2a O    20.9300  -15.7500
            18  C1b C    19.7400  -16.4500
            19  P1a P    18.4800  -15.7500
            20  O2b O    17.2200  -15.0500
            21  O3b O    19.1800  -14.4900
            22  N1b N    17.3600  -16.9400
            23  C8y C    15.8200  -15.0500
            24  C8x C    15.1200  -13.8600
            25  C8x C    13.7200  -13.8600
            26  C8x C    13.0200  -15.0500
            27  C8x C    13.7200  -16.2400
            28  C8x C    15.1200  -16.2400
            29  C1c C    17.3600  -18.3400
            30  C7a C    16.1700  -19.0400
            31  C1a C    18.5500  -19.0400
            32  O7a O    14.9800  -18.3400
            33  O6a O    16.1700  -20.4400
            34  C1b C    13.7900  -19.0400
            35  C1a C    12.6000  -18.3400
BOND        38
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   11   3 1 #Up
            18   12  16 1
            19   14  17 1 #Up
            20   18  19 1
            21   19  20 1 #Up
            22   19  21 2
            23   19  22 1 #Down
            24   20  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   22  29 1
            32   29  30 1
            33   29  31 1 #Up
            34   30  32 1
            35   30  33 2
            36   32  34 1
            37   34  35 1
            38   18  17 1
///
ENTRY       D11722                      Drug
NAME        Rovafovir etalafenamide citrate (USAN)
FORMULA     C21H24FN6O6P. C6H8O7
EXACT_MASS  698.1749
MOL_WEIGHT  698.5475
REMARK      Chemical structure group: DG03090
EFFICACY    Antiviral
COMMENT     Treatment of HIV infection
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 1034559-30-2
            PubChem: 405226588
ATOM        48
            1   C8y C    24.2383  -15.1384
            2   C8y C    24.2383  -13.6611
            3   N4y N    22.9016  -15.5605
            4   N5x N    25.4342  -15.7715
            5   N5x N    22.9016  -13.2390
            6   C8y C    25.4342  -13.0279
            7   C8x C    22.0574  -14.4349
            8   C8x C    26.6302  -15.1384
            9   N5x N    26.6302  -13.6611
            10  N1a N    25.4342  -11.6209
            11  C1y C    22.5499  -16.8971
            12  C2y C    22.1278  -18.1634
            13  C2x C    20.7208  -18.1634
            14  C1y C    20.2284  -16.8971
            15  O2x O    21.4243  -16.1233
            16  X   F    22.9720  -19.2890
            17  O2a O    19.0324  -16.1233
            18  C1b C    17.8365  -16.8268
            19  P1a P    16.5702  -16.1233
            20  O2b O    15.3039  -15.4198
            21  O3b O    17.2737  -14.8570
            22  N1b N    15.4446  -17.2489
            23  C8y C    13.9673  -15.4198
            24  C8x C    13.2638  -14.2239
            25  C8x C    11.8568  -14.2239
            26  C8x C    11.1533  -15.4198
            27  C8x C    11.8568  -16.6157
            28  C8x C    13.2638  -16.6157
            29  C1c C    15.4446  -18.6559
            30  C7a C    14.3190  -19.3594
            31  C1a C    16.6405  -19.3594
            32  O7a O    13.1231  -18.6559
            33  O6a O    14.3190  -20.7664
            34  C1b C    11.9271  -19.3594
            35  C1a C    10.7312  -18.6559
            36  C1d C    32.0653  -15.8933
            37  C1b C    30.9451  -16.5934
            38  C1b C    33.2556  -16.5934
            39  C6a C    32.7655  -14.7730
            40  O1a O    31.3652  -14.7730
            41  C6a C    29.7549  -15.9633
            42  C6a C    33.2556  -17.9937
            43  O6a O    32.0653  -13.5828
            44  O6a O    34.3058  -14.7730
            45  O6a O    28.4946  -16.6634
            46  O6a O    29.7549  -14.6330
            47  O6a O    34.6559  -18.7638
            48  O6a O    32.0653  -18.7638
BOND        50
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     6   9 2
            6     5   7 2
            7     8   9 1
            8     1   2 2
            9     1   3 1
            10    1   4 1
            11    6  10 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   11   3 1 #Up
            18   12  16 1
            19   14  17 1 #Up
            20   18  19 1
            21   19  20 1 #Up
            22   19  21 2
            23   19  22 1 #Down
            24   20  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   22  29 1
            32   29  30 1
            33   29  31 1 #Up
            34   30  32 1
            35   30  33 2
            36   32  34 1
            37   34  35 1
            38   18  17 1
            39   36  37 1
            40   36  38 1
            41   36  39 1
            42   36  40 1
            43   37  41 1
            44   38  42 1
            45   39  43 1
            46   39  44 2
            47   41  45 1
            48   41  46 2
            49   42  47 1
            50   42  48 2
///
ENTRY       D11723                      Drug
NAME        Levamlodipine maleate (USAN);
            Conjupri (TN)
FORMULA     C20H25ClN2O5. C4H4O4
EXACT_MASS  524.1562
MOL_WEIGHT  524.9481
REMARK      ATC code: C08CA17
            Chemical structure group: DG03091
            Product (DG03091): D11723<US>
EFFICACY    Antihypertensive
  DISEASE   Hypertension [DS:H01633]
COMMENT     Dihydropyridine derivative
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
DBLINKS     CAS: 135969-53-8
            PubChem: 405226589
ATOM        36
            1   C2y C     8.8564  -12.9957
            2   C2y C     8.8564  -14.4005
            3   C1y C    10.1207  -15.1029
            4   C2y C    11.3148  -14.4005
            5   C2y C    11.3148  -12.9957
            6   N1x N    10.1207  -12.2933
            7   C1b C    12.5791  -12.2933
            8   O2a O    13.8434  -12.9957
            9   C1b C    15.0375  -12.2933
            10  C1b C    16.2315  -12.9957
            11  N1a N    17.4958  -12.2933
            12  C7a C    12.5791  -15.1029
            13  O7a O    13.8434  -14.4005
            14  C1b C    15.0375  -15.1029
            15  C1a C    16.2315  -14.4005
            16  C1a C     7.6623  -12.2933
            17  C7a C     7.6623  -15.1029
            18  O7a O     6.4683  -14.4708
            19  C8y C    10.1207  -16.5779
            20  C8x C     8.8564  -17.2803
            21  C8x C     8.8564  -18.6851
            22  C8x C    10.1207  -19.3875
            23  C8x C    11.3148  -18.6851
            24  C8y C    11.3148  -17.2803
            25  O6a O     7.6623  -16.5779
            26  C1a C     5.2742  -15.1029
            27  O6a O    12.5791  -16.2970
            28  X   Cl   12.5791  -17.2803
            29  C2b C    19.8800  -16.4500
            30  C2b C    21.2800  -16.4500
            31  C6a C    19.1800  -17.6624
            32  C6a C    21.9800  -17.6624
            33  O6a O    17.7802  -17.6624
            34  O6a O    19.8704  -18.8579
            35  O6a O    23.3798  -17.6624
            36  O6a O    21.2896  -18.8579
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    1  16 1
            17    2  17 1
            18   17  18 1
            19    3  19 1 #Up
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   17  25 2
            27   18  26 1
            28   12  27 2
            29   24  28 1
            30   29  30 2
            31   29  31 1
            32   30  32 1
            33   31  33 1
            34   31  34 2
            35   32  35 2
            36   32  36 1
///
ENTRY       D11724                      Drug
NAME        Galicaftor (USAN/INN)
FORMULA     C28H21F4NO7
EXACT_MASS  559.1254
MOL_WEIGHT  559.4625
EFFICACY    CFTR corrector
COMMENT     Treatment of cystic fibrosis
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 1918143-53-9
            PubChem: 405226590
ATOM        40
            1   N1b N    11.2000  -21.3500
            2   C5a C    10.0100  -20.6500
            3   C1z C     8.8200  -21.3500
            4   O5a O    10.0100  -19.2500
            5   C8y C     7.6300  -20.6500
            6   C1x C     8.1200  -22.5400
            7   C1x C     9.5200  -22.5400
            8   C8x C     6.4400  -21.3500
            9   C8y C     5.1800  -20.6500
            10  C8y C     5.1800  -19.2500
            11  C8x C     6.4400  -18.5500
            12  C8x C     7.6300  -19.2500
            13  O2x O     3.9200  -21.1400
            14  C1z C     3.0100  -20.0200
            15  O2x O     3.7800  -18.8300
            16  X   F     2.0300  -21.0000
            17  X   F     2.3100  -18.8300
            18  C1y C    12.4600  -20.6500
            19  C1x C    13.6500  -21.4200
            20  C1y C    14.8400  -20.7200
            21  O2x O    14.8400  -19.3200
            22  C8y C    13.6500  -18.5500
            23  C8y C    12.4600  -19.2500
            24  C8y C    16.0553  -21.4151
            25  C8x C    16.0611  -22.8197
            26  C8x C    17.2764  -23.5147
            27  C8y C    18.4859  -22.8097
            28  C8x C    18.4801  -21.4051
            29  C8x C    17.2648  -20.7101
            30  C6a C    19.7012  -23.5046
            31  O6a O    20.8807  -22.8171
            32  O6a O    19.6374  -24.9195
            33  C8x C    13.6386  -17.1500
            34  C8y C    12.4205  -16.4599
            35  C8x C    11.2305  -17.1599
            36  C8x C    11.1719  -18.5599
            37  O2a O    12.4093  -15.0501
            38  C1c C    11.1767  -14.3514
            39  X   F     9.9879  -15.0506
            40  X   F    11.1656  -12.9504
BOND        45
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     6   7 1
            6     7   3 1
            7     3   6 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    5  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   14  16 1
            19   14  17 1
            20   18   1 1 #Up
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   20  24 1 #Up
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   30  32 2
            37   22  33 2
            38   33  34 1
            39   34  35 2
            40   35  36 1
            41   23  36 2
            42   34  37 1
            43   37  38 1
            44   38  39 1
            45   38  40 1
///
ENTRY       D11725                      Drug
NAME        Futibatinib (JAN/USAN/INN)
FORMULA     C22H22N6O3
EXACT_MASS  418.1753
MOL_WEIGHT  418.4485
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03208  FGFR inhibitor
REMARK      ATC code: L01EN04
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of advanced solid tumors
TARGET      FGFR2 (CD332) [HSA:2263] [KO:K05093]
INTERACTION  
DBLINKS     CAS: 1448169-71-8
            PubChem: 405226591
            PDB-CCD: TZ0
ATOM        31
            1   C8y C    37.6672  -21.3804
            2   C8x C    36.4833  -20.7368
            3   C8y C    35.3084  -21.3950
            4   C8x C    35.2549  -22.8133
            5   C8y C    36.3805  -23.4957
            6   C8x C    37.6253  -22.8376
            7   C3b C    34.0742  -20.6542
            8   C3b C    32.9099  -19.9135
            9   C8y C    31.7457  -19.1727
            10  N5x N    31.7992  -17.7543
            11  N4y N    30.4789  -17.2854
            12  C8y C    29.5323  -18.3716
            13  C8y C    30.3655  -19.5002
            14  N5x N    28.1330  -18.5436
            15  C8x C    27.5282  -19.7858
            16  N5x N    28.3613  -20.9145
            17  C8y C    29.7410  -20.8396
            18  N1a N    30.5158  -22.0069
            19  O2a O    36.3699  -24.8944
            20  C1a C    37.5225  -25.5964
            21  O2a O    38.9121  -20.7224
            22  C1a C    40.1346  -21.4244
            23  C1y C    30.0230  -15.9439
            24  C1x C    30.8996  -14.8577
            25  C1x C    30.1248  -13.6902
            26  N1y N    28.7834  -14.0760
            27  C1x C    28.7728  -15.4748
            28  C5a C    27.5411  -13.4712
            29  C2b C    27.5362  -12.0916
            30  O5a O    26.3738  -14.2460
            31  C2a C    26.2240  -11.4867
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 3
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   17  18 1
            21    5  19 1
            22   19  20 1
            23    1  21 1
            24   21  22 1
            25   23  11 1 #Down
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   28  29 1
            32   28  26 1
            33   28  30 2
            34   29  31 2
///
ENTRY       D11726                      Drug
NAME        Zoliflodacin (USAN/INN)
FORMULA     C22H22FN5O7
EXACT_MASS  487.1503
MOL_WEIGHT  487.4378
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
TARGET      DNA gyrase [KO:K02469 K02470]
            topoisomerase IV [KO:K02621 K02622]
DBLINKS     CAS: 1620458-09-4
            PubChem: 405226592
ATOM        35
            1   C8y C    18.3400  -16.9400
            2   C8y C    18.3400  -18.3400
            3   C1x C    19.5524  -19.0400
            4   C1z C    20.7649  -18.3400
            5   C1y C    20.7649  -16.9400
            6   N1y N    19.5524  -16.2400
            7   C8y C    17.1276  -16.2400
            8   C8y C    15.9151  -16.9400
            9   C8y C    15.9151  -18.3400
            10  C8x C    17.1276  -19.0400
            11  O2x O    14.5836  -16.5074
            12  N5x N    13.7607  -17.6400
            13  C8y C    14.5836  -18.7726
            14  N1y N    14.1525  -20.0994
            15  C7x C    12.8125  -20.5347
            16  O7x O    12.8125  -21.9436
            17  C1x C    14.1524  -22.3790
            18  C1y C    14.9806  -21.2392
            19  O6a O    11.6665  -19.7023
            20  C1a C    16.3797  -21.2392
            21  C5x C    20.7649  -19.7400
            22  N1x N    21.9773  -20.4400
            23  C5x C    23.1897  -19.7400
            24  N1x N    23.1897  -18.3400
            25  C5x C    21.9773  -17.6400
            26  C1y C    21.9773  -16.2400
            27  O2x O    21.9773  -14.8400
            28  C1y C    20.7649  -14.1400
            29  C1x C    19.5524  -14.8400
            30  C1a C    20.7649  -12.7402
            31  O5x O    23.1897  -16.9400
            32  C1a C    23.1897  -15.5400
            33  O5x O    19.5714  -20.4293
            34  O5x O    24.3873  -20.4315
            35  X   F    17.1276  -14.8402
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   14  18 1
            22   15  19 2
            23   18  20 1 #Up
            24    4  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29    4  25 1
            30    5  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34    6  29 1
            35   28  30 1 #Up
            36   25  31 2
            37   26  32 1 #Up
            38   21  33 2
            39   23  34 2
            40    7  35 1
///
ENTRY       D11727                      Drug
NAME        Voxtalisib (USAN/INN)
FORMULA     C13H14N6O
EXACT_MASS  270.1229
MOL_WEIGHT  270.2899
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor, mTOR inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 934493-76-2
            PubChem: 405226593
ATOM        20
            1   C8y C    17.5646  -15.2515
            2   C8y C    17.5646  -16.6508
            3   N5x N    16.3752  -17.3504
            4   C8y C    15.1159  -16.6508
            5   N5x N    15.1159  -15.2515
            6   C8y C    16.3752  -14.5519
            7   C8x C    18.7539  -14.5519
            8   C8y C    20.0133  -15.2515
            9   C8y C    20.0133  -16.6508
            10  N4y N    18.7539  -17.3504
            11  C1b C    18.7367  -18.7495
            12  C1a C    17.5295  -19.4269
            13  O5x O    21.2192  -17.3604
            14  C8y C    21.2192  -14.5419
            15  C8x C    22.4917  -15.0961
            16  C8x C    23.4120  -14.0570
            17  N5x N    22.7082  -12.8608
            18  N4x N    21.3530  -13.1604
            19  C1a C    16.3924  -13.1527
            20  N1a N    13.9099  -17.3604
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14    9  13 2
            15    8  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   14  18 1
            21    6  19 1
            22    4  20 1
///
ENTRY       D11728                      Drug
NAME        Tradipitant (USAN/INN)
FORMULA     C28H16ClF6N5O
EXACT_MASS  587.0948
MOL_WEIGHT  587.903
EFFICACY    Antipruritic, Neurokinin NK1 antagonist
COMMENT     Treatment of treatment-resistant pruritus
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
DBLINKS     CAS: 622370-35-8
            PubChem: 405226594
ATOM        41
            1   C8y C    16.3100  -14.7000
            2   C8x C    16.3100  -16.1000
            3   C8y C    17.5000  -16.8000
            4   C8x C    18.6900  -16.1000
            5   C8y C    18.6900  -14.7000
            6   C8x C    17.5000  -14.0000
            7   C1d C    19.9500  -14.0000
            8   C1d C    17.5000  -18.2000
            9   X   F    17.5000  -19.6000
            10  X   F    16.1000  -18.2000
            11  X   F    18.9000  -18.2000
            12  X   F    21.1400  -13.3000
            13  X   F    19.2500  -12.7400
            14  X   F    20.6500  -15.1900
            15  C1b C    15.0500  -14.0700
            16  N4y N    13.8600  -14.7700
            17  C8y C    12.6700  -14.0000
            18  C8y C    11.6200  -14.8400
            19  N5x N    12.1100  -16.1000
            20  N5x N    13.4400  -16.1000
            21  C8x C     7.9800  -12.7400
            22  C8x C     7.9800  -14.1400
            23  C8y C     9.1700  -14.8400
            24  C8y C    10.4300  -14.1400
            25  N5x N    10.4300  -12.7400
            26  C8x C     9.1700  -12.0400
            27  C5a C     9.1700  -16.2400
            28  O5a O    10.3600  -16.9400
            29  C8x C     5.5300  -16.9400
            30  C8x C     5.5300  -18.3400
            31  C8x C     6.7200  -19.0400
            32  C8y C     7.9800  -18.3400
            33  C8y C     7.9800  -16.9400
            34  C8x C     6.7200  -16.2400
            35  X   Cl    9.1866  -19.0500
            36  C8y C    12.6697  -12.6018
            37  C8x C    13.8830  -11.9010
            38  C8x C    13.8827  -10.5010
            39  N5x N    12.6701   -9.8012
            40  C8x C    11.4569  -10.5020
            41  C8x C    11.4572  -11.9020
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1
            11    8  11 1
            12    7  12 1
            13    7  13 1
            14    7  14 1
            15    1  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   16  20 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   24  18 1
            29   23  27 1
            30   27  28 2
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   29  34 1
            37   33  27 1
            38   32  35 1
            39   17  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
///
ENTRY       D11729                      Drug
NAME        Nerinetide (USAN/INN)
FORMULA     C105H188N42O30
EXACT_MASS  2517.4477
MOL_WEIGHT  2518.8796
SEQUENCE    YGRKKRRQRR RKLSSIESDV
  TYPE      Peptide
REMARK      Chemical structure group: DG03092
EFFICACY    Neuroprotectant
COMMENT     Treatment of acute ischemic stroke
DBLINKS     CAS: 500992-11-0
            PubChem: 405226595
///
ENTRY       D11730                      Drug
NAME        Nerinetide acetate (USAN)
FORMULA     C105H188N42O30. (C2H4O2)n
REMARK      Chemical structure group: DG03092
EFFICACY    Neuroprotectant
COMMENT     Treatment of acute ischemic stroke
DBLINKS     CAS: 2273883-75-1
            PubChem: 405226596
///
ENTRY       D11731                      Drug
NAME        Nerinetide hydrochloride (USAN)
FORMULA     C105H188N42O30. nHCl
REMARK      Chemical structure group: DG03092
EFFICACY    Neuroprotectant
COMMENT     Treatment of acute ischemic stroke
DBLINKS     CAS: 2273883-74-0
            PubChem: 405226597
///
ENTRY       D11732                      Drug
NAME        Dubermatinib (USAN/INN)
FORMULA     C24H30ClN7O2S
EXACT_MASS  515.187
MOL_WEIGHT  516.0587
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03093
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      AXL [HSA:558] [KO:K05115]
INTERACTION  
DBLINKS     CAS: 1341200-45-0
            PubChem: 405226598
ATOM        35
            1   N1y N    24.7800  -18.0600
            2   C1x C    24.7800  -19.4600
            3   C1x C    23.5900  -20.1600
            4   N1y N    22.3300  -19.4600
            5   C1x C    22.3300  -18.0600
            6   C1x C    23.5900  -17.3600
            7   C1a C    25.9700  -17.3600
            8   C1b C    21.1400  -20.1600
            9   C8y C    19.9500  -19.4600
            10  C8x C    18.7600  -20.1600
            11  C8x C    17.5000  -19.4600
            12  C8y C    17.5000  -18.0600
            13  C8x C    18.6900  -17.3600
            14  C8x C    19.9500  -18.0600
            15  N1b N    16.3100  -17.3600
            16  C8y C    15.1200  -18.0600
            17  N5x N    15.1200  -19.4600
            18  C8x C    13.8600  -20.1600
            19  C8y C    12.6700  -19.4600
            20  C8y C    12.6700  -18.0600
            21  N5x N    13.8600  -17.3600
            22  X   Cl   11.4800  -17.3600
            23  N1b N    11.4800  -20.1600
            24  C8y C    10.2900  -19.4600
            25  C8x C    10.2900  -18.0600
            26  C8x C     9.0300  -17.3600
            27  C8x C     7.8400  -18.0600
            28  C8x C     7.8400  -19.4600
            29  C8y C     9.0300  -20.1600
            30  S4a S     9.0300  -21.5600
            31  O3c O     7.6300  -21.5600
            32  O3c O    10.4300  -21.5600
            33  N1c N     9.0300  -22.9600
            34  C1a C     7.8400  -23.6600
            35  C1a C    10.2200  -23.6600
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
            37   33  34 1
            38   33  35 1
///
ENTRY       D11733                      Drug
NAME        Dubermatinib tartrate (USAN)
FORMULA     C24H30ClN7O2S. (C4H6O6)2
EXACT_MASS  815.2199
MOL_WEIGHT  816.2324
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03093
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      AXL [HSA:558] [KO:K05115]
INTERACTION  
DBLINKS     CAS: 2305089-34-1
            PubChem: 405226599
ATOM        55
            1   N1y N    26.2829  -12.6170
            2   C1x C    26.2829  -14.0187
            3   C1x C    25.0914  -14.7195
            4   N1y N    23.8298  -14.0187
            5   C1x C    23.8298  -12.6170
            6   C1x C    25.0914  -11.9161
            7   C1a C    27.4743  -11.9161
            8   C1b C    22.6384  -14.7195
            9   C8y C    21.4469  -14.0187
            10  C8x C    20.2554  -14.7195
            11  C8x C    18.9939  -14.0187
            12  C8y C    18.9939  -12.6170
            13  C8x C    20.1854  -11.9161
            14  C8x C    21.4469  -12.6170
            15  N1b N    17.8024  -11.9161
            16  C8y C    16.6110  -12.6170
            17  N5x N    16.6110  -14.0187
            18  C8x C    15.3494  -14.7195
            19  C8y C    14.1579  -14.0187
            20  C8y C    14.1579  -12.6170
            21  N5x N    15.3494  -11.9161
            22  X   Cl   12.9665  -11.9161
            23  N1b N    12.9665  -14.7195
            24  C8y C    11.7750  -14.0187
            25  C8x C    11.7750  -12.6170
            26  C8x C    10.5134  -11.9161
            27  C8x C     9.3219  -12.6170
            28  C8x C     9.3219  -14.0187
            29  C8y C    10.5134  -14.7195
            30  S4a S    10.5134  -16.1213
            31  O3c O     9.1117  -16.1213
            32  O3c O    11.9151  -16.1213
            33  N1c N    10.5134  -17.5230
            34  C1a C     9.3219  -18.2239
            35  C1a C    11.7048  -18.2239
            36  C6a C    23.4014  -18.4276
            37  C1c C    24.6149  -19.1282
            38  O6a O    22.1879  -19.1282
            39  C1c C    25.8114  -18.4372
            40  O1a O    24.6150  -20.5293
            41  C6a C    26.9999  -19.1233
            42  O6a O    28.1922  -18.4347
            43  O6a O    27.0001  -20.5293
            44  O6a O    23.4014  -17.0263
            45  O1a O    25.8115  -17.0266
            46  C6a C    23.4014  -18.4276
            47  C1c C    24.6149  -19.1282
            48  C1c C    25.8114  -18.4372
            49  C6a C    26.9999  -19.1233
            50  O6a O    28.1922  -18.4347
            51  O6a O    27.0001  -20.5293
            52  O1a O    25.8115  -17.0266
            53  O1a O    24.6150  -20.5293
            54  O6a O    22.1879  -19.1282
            55  O6a O    23.4014  -17.0263
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 2
            36   30  33 1
            37   33  34 1
            38   33  35 1
            39   36  37 1
            40   36  38 1
            41   37  39 1
            42   37  40 1 #Up
            43   39  41 1
            44   41  42 1
            45   41  43 2
            46   36  44 2
            47   39  45 1 #Up
            48   46  47 1
            49   46  54 1
            50   47  48 1
            51   47  53 1 #Up
            52   48  49 1
            53   49  50 1
            54   49  51 2
            55   46  55 2
            56   48  52 1 #Up
BRACKET     1    20.5100  -21.2100   20.5100  -15.9600
            1    29.7500  -15.9600   29.7500  -21.2100
            1  2
  ORIGINAL  1   36  37  39  41  42  43  45  40  38  44
  REPEAT    1   46  47  48  49  50  51  52  53  54  55
///
ENTRY       D11734                      Drug
NAME        Aldafermin (USAN/INN)
FORMULA     C940H1472N266O279S11
EXACT_MASS  21302.6101
MOL_WEIGHT  21316.0755
SEQUENCE    MRDSSPLVHY GWGDPIRLRH LYTSGPHGLS SCFLRIRADG VVDCARGQSA HSLLEIKAVA
            LRTVAIKGVH SVRYLCMGAD GKMQGLLQYS EEDCAFEEEI RPDGYNVYRS EKHRLPVSLS
            SAKQRQLYKN RGFLPLSHFL PMLPMVPEEP EDLRGHLESD MFSSPLETDS MDPFGLVTGL
            EAVRSPSFEK
            (Disulfide bride: 32-44, 76-94)
  TYPE      Peptide
EFFICACY    Laxative, Bile acid synthesis inhibitor
COMMENT     Treatment of nonalcoholic steatohepatitis
TARGET      FGF19 [HSA:9965] [KO:K22603]
DBLINKS     CAS: 1616639-03-2
            PubChem: 405226600
///
ENTRY       D11735                      Drug
NAME        Fanotaprim (USAN)
FORMULA     C19H22N8O
EXACT_MASS  378.1917
MOL_WEIGHT  378.431
EFFICACY    Antiparasitic
COMMENT     Treatment of toxoplasmosis
DBLINKS     PubChem: 405226601
            PDB-CCD: BOD
ATOM        28
            1   C8y C    22.0500  -13.6500
            2   N5x N    22.0500  -15.0500
            3   C8y C    20.8600  -15.7500
            4   C8y C    19.6000  -15.0500
            5   C8x C    19.6000  -13.6500
            6   N5x N    20.8600  -12.9500
            7   N1a N    23.2400  -12.9500
            8   N1y N    18.4100  -15.7500
            9   C1x C    18.4100  -17.1500
            10  C1x C    17.1500  -17.8500
            11  N1y N    15.9600  -17.1500
            12  C1x C    15.9600  -15.7500
            13  C1x C    17.1500  -15.0500
            14  C8y C    14.7700  -17.8500
            15  C8x C    14.7700  -19.2500
            16  C8x C    13.5100  -19.9500
            17  C8x C    12.3200  -19.2500
            18  C8y C    12.3200  -17.8500
            19  C8x C    13.5100  -17.1500
            20  C8y C    11.1300  -17.1500
            21  C8x C     9.9400  -17.8500
            22  N5x N     8.6800  -17.1500
            23  C8y C     8.6800  -15.7500
            24  N5x N     9.8700  -15.0500
            25  C8x C    11.1300  -15.7500
            26  O2a O     7.4900  -15.0500
            27  C1a C     6.3000  -15.7500
            28  N1a N    20.8772  -17.1499
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   18  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31    3  28 1
///
ENTRY       D11736                      Drug
NAME        Rintodestrant (USAN)
FORMULA     C26H19FO5S
EXACT_MASS  462.0937
MOL_WEIGHT  462.4895
EFFICACY    Antineoplastic
COMMENT     Treatment of estrogen receptro (ER+) breast cancer
DBLINKS     PubChem: 405226602
ATOM        33
            1   C8y C    14.8400  -15.1200
            2   C8y C    14.8400  -13.7200
            3   C8x C    13.6500  -13.0200
            4   C8y C    12.3900  -13.7200
            5   C8x C    12.3900  -15.1200
            6   C8y C    13.6500  -15.8200
            7   X   F    11.2000  -13.0200
            8   C1a C    13.6500  -17.2200
            9   C1a C    16.0300  -13.0200
            10  C5a C    16.0300  -15.8200
            11  C8y C    17.2200  -15.1200
            12  C8y C    18.4800  -15.6800
            13  C8y C    19.3900  -14.7000
            14  C8y C    18.7600  -13.5100
            15  S2x S    17.3600  -13.7900
            16  C8x C    20.7900  -14.7000
            17  C8x C    21.4900  -13.4400
            18  C8y C    20.8600  -12.2500
            19  C8x C    19.4600  -12.2500
            20  O1a O    21.5600  -11.0600
            21  O2a O    18.7600  -17.0800
            22  C8y C    20.0900  -17.5000
            23  C8x C    20.0900  -18.9000
            24  C8x C    21.2800  -19.6000
            25  C8y C    22.5400  -18.9000
            26  C8x C    22.5400  -17.5000
            27  C8x C    21.3500  -16.8000
            28  C2b C    23.7300  -19.6000
            29  C2b C    24.9200  -18.9000
            30  C6a C    26.1100  -19.6000
            31  O6a O    27.3000  -18.9000
            32  O6a O    26.1100  -21.0000
            33  O5a O    16.0300  -17.2200
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     6   8 1
            9     2   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   18  20 1
            23   12  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   10  33 2
///
ENTRY       D11737                      Drug
NAME        Fisogatinib (USAN/INN)
FORMULA     C24H24Cl2N4O4
EXACT_MASS  502.1175
MOL_WEIGHT  503.3778
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      FGFR4 [HSA:2264] [KO:K05095]
INTERACTION  
DBLINKS     CAS: 1707289-21-1
            PubChem: 405226603
ATOM        34
            1   C8y C    21.6949  -15.4468
            2   C8y C    21.6949  -16.8515
            3   C8y C    22.8889  -17.5539
            4   C8y C    24.1531  -16.8515
            5   C8x C    24.1531  -15.4468
            6   C8y C    22.8889  -14.7444
            7   O2a O    22.8889  -13.3397
            8   C1a C    21.6949  -12.6374
            9   O2a O    25.3471  -17.5539
            10  C1a C    26.5411  -16.8515
            11  X   Cl   22.8889  -18.9586
            12  X   Cl   20.5009  -14.7444
            13  C8y C    20.5009  -17.5539
            14  C8x C    19.3069  -16.8515
            15  C8y C    18.0427  -17.5539
            16  C8y C    18.0427  -18.9586
            17  C8x C    19.2367  -19.6609
            18  C8x C    20.5009  -18.9586
            19  C8x C    16.8487  -16.8515
            20  N5x N    15.6547  -17.5539
            21  C8y C    15.6547  -18.9586
            22  N5x N    16.8487  -19.6609
            23  N1b N    14.4607  -19.6609
            24  C1y C    13.2667  -18.9586
            25  C1y C    13.2667  -17.5539
            26  C1x C    12.0025  -16.8515
            27  C1x C    10.8085  -17.5539
            28  O2x O    10.8085  -18.9586
            29  C1x C    12.0025  -19.6609
            30  N1b N    14.4607  -16.8515
            31  C5a C    14.4607  -15.4468
            32  O5a O    15.6547  -14.7444
            33  C2b C    13.2667  -14.7444
            34  C2a C    12.0635  -15.4266
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 1
            11    3  11 1
            12    1  12 1
            13    2  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   21  23 1
            26   24  23 1 #Down
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   25  30 1 #Down
            34   30  31 1
            35   31  32 2
            36   31  33 1
            37   33  34 2
///
ENTRY       D11738                      Drug
NAME        Telaglenastat (USAN/INN)
FORMULA     C26H24F3N7O3S
EXACT_MASS  571.1613
MOL_WEIGHT  571.5741
REMARK      Chemical structure group: DG03094
EFFICACY    Antineoplastic, Glutaminase inhibitor
TARGET      GLS [HSA:2744] [KO:K01425]
DBLINKS     CAS: 1439399-58-2
            PubChem: 405226604
            PDB-CCD: 63J
ATOM        40
            1   C8x C     3.9200  -18.4800
            2   C8x C     3.9200  -19.8800
            3   C8x C     5.1100  -20.5800
            4   C8y C     6.3700  -19.8800
            5   N5x N     6.3700  -18.4800
            6   C8x C     5.1100  -17.7800
            7   C1b C     7.5600  -20.5800
            8   C5a C     8.7500  -19.8800
            9   N1b N     9.9400  -20.5800
            10  O5a O     8.7500  -18.4800
            11  C8y C    11.1300  -19.8800
            12  S2x S    12.2500  -20.7200
            13  C8y C    13.3700  -19.9500
            14  N5x N    13.0200  -18.6200
            15  N5x N    11.6200  -18.6200
            16  C1b C    15.7500  -19.9500
            17  C1b C    16.9400  -20.6500
            18  C1b C    14.5600  -20.6500
            19  C1b C    18.1300  -19.9500
            20  C8y C    19.3200  -20.6500
            21  N5x N    19.3086  -22.0500
            22  N5x N    20.5153  -22.7598
            23  C8y C    21.8034  -22.0697
            24  C8x C    21.7448  -20.6697
            25  C8x C    20.5381  -19.9599
            26  N1b N    22.9857  -22.7443
            27  C5a C    24.1728  -22.0507
            28  C1b C    25.3712  -22.7345
            29  O5a O    24.1657  -20.6501
            30  C8y C    26.5501  -22.0459
            31  C8x C    27.7526  -22.7322
            32  C8x C    28.9615  -22.0261
            33  C8x C    28.9545  -20.6261
            34  C8y C    27.7520  -19.9399
            35  C8x C    26.5431  -20.6459
            36  O2a O    27.7448  -18.5502
            37  C1d C    28.9351  -17.8547
            38  X   F    28.2351  -16.6422
            39  X   F    29.6351  -19.0671
            40  X   F    30.1476  -17.1547
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   16  17 1
            18   16  18 1
            19   18  13 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   34  36 1
            40   36  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 1
///
ENTRY       D11739                      Drug
NAME        Telaglenastat hydrochloride (USAN)
FORMULA     C26H24F3N7O3S. HCl
EXACT_MASS  607.138
MOL_WEIGHT  608.035
REMARK      Chemical structure group: DG03094
EFFICACY    Antineoplastic, Glutaminase inhibitor
TARGET      GLS [HSA:2744] [KO:K01425]
DBLINKS     CAS: 1874231-60-3
            PubChem: 405226605
ATOM        41
            1   C8x C     5.4626  -14.9872
            2   C8x C     5.4626  -16.3879
            3   C8x C     6.6532  -17.0882
            4   C8y C     7.9838  -16.3879
            5   N5x N     7.9838  -14.9872
            6   C8x C     6.6532  -14.2868
            7   C1b C     9.1744  -17.0882
            8   C5a C    10.3650  -16.3879
            9   N1b N    11.5555  -17.0882
            10  O5a O    10.3650  -14.9872
            11  C8y C    12.7461  -16.3879
            12  S2x S    13.8666  -17.2283
            13  C8y C    14.9872  -16.4579
            14  N5x N    14.6370  -15.1272
            15  N5x N    13.2363  -15.1272
            16  C1b C    17.3683  -16.4579
            17  C1b C    18.5589  -17.1582
            18  C1b C    16.1778  -17.1582
            19  C1b C    19.8195  -16.4579
            20  C8y C    21.0101  -17.1582
            21  N5x N    21.0101  -18.5589
            22  N5x N    22.2006  -19.2592
            23  C8y C    23.4612  -18.5589
            24  C8x C    23.4612  -17.1582
            25  C8x C    22.2006  -16.4579
            26  N1b N    24.6518  -19.2592
            27  C5a C    25.8424  -18.5589
            28  C1b C    27.1030  -19.2592
            29  O5a O    25.8424  -17.1582
            30  C8y C    28.2936  -18.5589
            31  C8x C    29.4841  -19.2592
            32  C8x C    30.6747  -18.5589
            33  C8x C    30.6747  -17.0882
            34  C8y C    29.4841  -16.4579
            35  C8x C    28.2235  -17.1582
            36  O2a O    29.4841  -15.0572
            37  C1d C    30.6747  -14.3569
            38  X   F    29.9744  -13.0963
            39  X   F    31.3750  -15.5474
            40  X   F    31.8653  -13.6565
            41  X   Cl   20.7200  -12.7400
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
            17   16  17 1
            18   16  18 1
            19   18  13 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   28  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   34  36 1
            40   36  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 1
///
ENTRY       D11740                      Drug
NAME        Roducitabine (USAN)
FORMULA     C10H12FN3O4
EXACT_MASS  257.0812
MOL_WEIGHT  257.2184
EFFICACY    Antineoplastic, Antimetabolite
TARGET      DNMT1 [HSA:1786] [KO:K00558]
DBLINKS     CAS: 865838-26-2
            PubChem: 405226606
            ChEBI: 147412
ATOM        18
            1   C8x C    17.4300  -16.3100
            2   N4y N    17.4300  -17.7100
            3   C8y C    18.6200  -18.4100
            4   N5x N    19.8800  -17.7100
            5   C8y C    19.8800  -16.3100
            6   C8x C    18.6200  -15.6100
            7   O5x O    18.6200  -19.8100
            8   C1y C    16.2400  -18.4100
            9   C1y C    15.1200  -17.5700
            10  C1y C    14.0000  -18.4100
            11  C2y C    14.4200  -19.7400
            12  C2y C    15.8200  -19.7400
            13  O1a O    15.1200  -16.1700
            14  C1b C    13.5924  -20.8692
            15  X   F    16.6476  -20.8692
            16  N1a N    21.0866  -15.6000
            17  O1a O    12.1924  -20.8692
            18  O1a O    12.6670  -17.9820
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 2
            8     8   2 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14    9  13 1 #Up
            15   11  14 1
            16   12  15 1
            17    5  16 1
            18   14  17 1
            19   10  18 1 #Up
///
ENTRY       D11741                      Drug
NAME        Lazucirnon (USAN)
FORMULA     C27H34ClN5O3
EXACT_MASS  511.235
MOL_WEIGHT  512.0436
REMARK      Chemical structure group: DG03095
EFFICACY    Immunomodulator
COMMENT     Treatment of wet age-related macular degeneration, Parkinson's disease, Alzheimer's disease and/or eosinophilic disease
TARGET      CCL11 [HSA:6356] [KO:K16597]
DBLINKS     CAS: 1251528-23-0
            PubChem: 405226607
ATOM        36
            1   N1y N    14.9104  -16.1004
            2   C1x C    14.9104  -17.5004
            3   C1x C    16.1704  -18.2004
            4   C1y C    17.3604  -17.5004
            5   C1x C    17.3604  -16.1004
            6   C1x C    16.1704  -15.4003
            7   N1y N    18.5505  -18.2004
            8   C5x C    18.1305  -19.5305
            9   C1x C    19.2505  -20.3705
            10  C1x C    20.3705  -19.5305
            11  C1y C    19.9505  -18.2004
            12  O5x O    16.8004  -19.9505
            13  C5a C    21.1406  -17.5004
            14  N1b N    22.3306  -18.2004
            15  C8y C    23.5487  -17.5103
            16  O5a O    21.1406  -16.1004
            17  N5x N    24.7302  -18.2054
            18  C8y C    25.9484  -17.5154
            19  C8x C    25.9599  -16.1154
            20  C8y C    24.7784  -15.4202
            21  C8x C    23.4902  -16.1103
            22  C1a C    27.1649  -18.2313
            23  C5a C    24.8068  -14.0005
            24  N1c N    26.0129  -13.3358
            25  O5a O    23.5894  -13.2648
            26  C1a C    27.2471  -14.0808
            27  C1a C    26.0405  -11.9702
            28  C1b C    13.7033  -15.3901
            29  C8y C    12.4937  -16.0754
            30  C8x C    11.2734  -15.3570
            31  C8x C    10.0551  -16.0467
            32  C8y C    10.1132  -17.4467
            33  C8y C    11.2635  -18.1650
            34  C8x C    12.4818  -17.4754
            35  X   Cl    8.8861  -18.1612
            36  C1a C    11.3024  -19.5995
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    8  12 2
            14   13  14 1
            15   11  13 1 #Up
            16   14  15 1
            17   13  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   18  22 1
            25   20  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   24  27 1
            30    1  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   33  36 1
///
ENTRY       D11742                      Drug
NAME        Lazucirnon hydrochloride (USAN)
FORMULA     C27H34ClN5O3. 2HCl
EXACT_MASS  583.1884
MOL_WEIGHT  584.9654
REMARK      Chemical structure group: DG03095
EFFICACY    Immunomodulator
COMMENT     Treatment of wet age-related macular degeneration, Parkinson's disease, Alzheimer's disease and/or eosinophilic disease
TARGET      CCL11 [HSA:6356] [KO:K16597]
DBLINKS     CAS: 1372127-19-9
            PubChem: 405226608
ATOM        38
            1   C1b C    13.7283  -16.0393
            2   N1y N    14.9190  -16.7397
            3   C1x C    14.9190  -18.1406
            4   C1x C    16.1798  -18.8410
            5   C1y C    17.3705  -18.1406
            6   C1x C    17.3705  -16.7397
            7   C1x C    16.1798  -16.0393
            8   N1y N    18.5612  -18.8410
            9   C5x C    18.1409  -20.1718
            10  C1x C    19.2616  -21.0123
            11  C1x C    20.3823  -20.1718
            12  C1y C    19.9620  -18.8410
            13  O5x O    16.8101  -20.5920
            14  C5a C    21.1528  -18.1406
            15  N1b N    22.3435  -18.8410
            16  C8y C    23.5342  -18.1406
            17  O5a O    21.1528  -16.7397
            18  N5x N    24.7249  -18.8410
            19  C8y C    25.9857  -18.1406
            20  C8x C    25.9857  -16.7397
            21  C8y C    24.7950  -16.0393
            22  C8x C    23.5342  -16.7397
            23  C1a C    27.1764  -18.8410
            24  C5a C    24.7950  -14.6385
            25  N1c N    26.0557  -14.0081
            26  O5a O    23.6042  -13.8680
            27  C1a C    27.2464  -14.7085
            28  C1a C    26.0557  -12.6072
            29  C8y C    12.5080  -16.7307
            30  C8x C    11.3174  -16.0303
            31  C8x C    10.0993  -16.7203
            32  C8y C    10.0878  -18.1202
            33  C8y C    11.2783  -18.8207
            34  C8x C    12.4965  -18.1307
            35  X   Cl    8.8595  -18.8159
            36  C1a C    11.2668  -20.2300
            37  X   Cl   18.2000  -12.5300
            38  X   Cl   18.2000  -12.5300
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    9  13 2
            15   14  15 1
            16   12  14 1 #Up
            17   15  16 1
            18   14  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   19  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30   25  28 1
            31    1  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   33  36 1
BRACKET     1    16.5200  -13.4400   16.5200  -11.4100
            1    19.2500  -11.4800   19.2500  -13.5100
            1  2
  ORIGINAL  1   37
  REPEAT    1   38
///
ENTRY       D11743                      Drug
NAME        Ensifentrine (USAN/INN)
FORMULA     C26H31N5O4
EXACT_MASS  477.2376
MOL_WEIGHT  477.5554
EFFICACY    Bronchodilator, Phosphodiesterase inhibitor
COMMENT     Treatment of chronic obstructive pulmonary disease (COPD)
TARGET      PDE3 [HSA:5139 5140] [KO:K19021 K13296]
            PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 1884461-72-6
            PubChem: 405226609
ATOM        35
            1   C8y C    18.0600  -16.4500
            2   C8y C    18.0600  -17.8500
            3   C1x C    19.2724  -18.5500
            4   C1x C    20.4849  -17.8500
            5   N4y N    20.4849  -16.4500
            6   C8y C    19.2724  -15.7500
            7   C8x C    16.8476  -15.7500
            8   C8y C    15.6351  -16.4500
            9   C8y C    15.6351  -17.8500
            10  C8x C    16.8476  -18.5500
            11  C8y C    21.6973  -15.7500
            12  N4y N    21.6973  -14.3500
            13  C8y C    20.4849  -13.6500
            14  C8x C    19.2724  -14.3500
            15  O2a O    14.4040  -15.7390
            16  C1a C    13.1988  -16.4347
            17  O2a O    14.4040  -18.5610
            18  C1a C    13.1988  -17.8653
            19  O5x O    22.9118  -16.4512
            20  N2b N    20.4849  -12.2502
            21  C8y C    19.2913  -11.5610
            22  C8y C    19.2912  -10.1503
            23  C8x C    18.0787   -9.4504
            24  C8y C    16.8663  -10.1505
            25  C8x C    16.8664  -11.5612
            26  C8y C    18.0789  -12.2611
            27  C1a C    18.0789  -13.6499
            28  C1a C    15.6564   -9.4521
            29  C1a C    20.5251   -9.4375
            30  C1b C    22.9118  -13.6488
            31  C1b C    24.1083  -14.3398
            32  N1b N    25.2951  -13.6546
            33  C5a C    26.4866  -14.3428
            34  N1a N    27.6760  -13.6561
            35  O5a O    26.4866  -15.7497
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    6  14 2
            17    8  15 1
            18   15  16 1
            19    9  17 1
            20   17  18 1
            21   11  19 2
            22   13  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   26  27 1
            31   24  28 1
            32   22  29 1
            33   12  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
///
ENTRY       D11744                      Drug
NAME        Avalglucosidase alfa (USAN/INN);
            Avalglucosidase alfa (genetical recombination) (JAN);
            Avalglucosidase alfa-ngpt;
            Nexviazyme (TN)
FORMULA     C4490H6818N1197O1299S32
EXACT_MASS  99313.531
MOL_WEIGHT  99375.4984
SEQUENCE    QQGASRPGPR DAQAHPGRPR AVPTQCDVPP NSRFDCAPDK AITQEQCEAR GCCYIPAKQG
            LQGAQMGQPW CFFPPSYPSY KLENLSSSEM GYTATLTRTT PTFFPKDILT LRLDVMMETE
            NRLHFTIKDP ANRRYEVPLE TPRVHSRAPS PLYSVEFSEE PFGVIVHRQL DGRVLLNTTV
            APLFFADQFL QLSTSLPSQY ITGLAEHLSP LMLSTSWTRI TLWNRDLAPT PGANLYGSHP
            FYLALEDGGS AHGVFLLNSN AMDVVLQPSP ALSWRSTGGI LDVYIFLGPE PKSVVQQYLD
            VVGYPFMPPY WGLGFHLCRW GYSSTAITRQ VVENMTRAHF PLDVQWNDLD YMDSRRDFTF
            NKDGFRDFPA MVQELHQGGR RYMMIVDPAI SSSGPAGSYR PYDEGLRRGV FITNETGQPL
            IGKVWPGSTA FPDFTNPTAL AWWEDMVAEF HDQVPFDGMW IDMNEPSNFI RGSEDGCPNN
            ELENPPYVPG VVGGTLQAAT ICASSHQFLS THYNLHNLYG LTEAIASHRA LVKARGTRPF
            VISRSTFAGH GRYAGHWTGD VWSSWEQLAS SVPEILQFNL LGVPLVGADV CGFLGNTSEE
            LCVRWTQLGA FYPFMRNHNS LLSLPQEPYS FSEPAQQAMR KALTLRYALL PHLYTLFHQA
            HVAGETVARP LFLEFPKDSS TWTVDHQLLW GEALLITPVL QAGKAEVTGY FPLGTWYDLQ
            TVPIEALGSL PPPPAAPREP AIHSEGQWVT LPAPLDTINV HLRAGYIIPL QGPGLTTTES
            RQQPMALAVA LTKGGEARGE LFWDDGESLE VLERGAYTQV IFLARNNTIV NELVRVTSEG
            AGLQLQKVTV LGVATAPQQV LSNGVPVSNF TYSPDTKVLD ICVSLLMGEQ FLVSWC
            (Disulfide bridge:26-53, 36-52, 47-71, 477-502, 591-602, 882-896)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            ATC code: A16AB22
            Product: D11744<JP/US>
EFFICACY    Enzyme replacement (alpha-glucosidase)
  DISEASE   Pompe disease [DS:H01940]
COMMENT     Enzyme replacement therapy product
            Treatment of Pompe disease
TARGET      GAA* [HSA_VAR:2548v1] [HSA:2548] [KO:K12316]
DBLINKS     CAS: 1802558-87-7
            PubChem: 405226610
///
ENTRY       D11745                      Drug
NAME        Cantharidin (USAN)
FORMULA     C10H12O4
EXACT_MASS  196.0736
MOL_WEIGHT  196.1999
REMARK      Same as: C16778
EFFICACY    Skin irritant, Wart removal
COMMENT     Treatment of Molluscum contagiosum
DBLINKS     CAS: 56-25-7
            PubChem: 405226611
ATOM        14
            1   C1z C    10.6400   -5.8100
            2   C1z C    10.6400   -7.2100
            3   C7x C    11.9715   -7.6426
            4   O7x O    12.7944   -6.5100
            5   C7x C    11.9715   -5.3774
            6   C1y C     9.4276   -5.1100
            7   C1x C     8.2151   -5.8100
            8   C1x C     8.2151   -7.2100
            9   C1y C     9.4276   -7.9100
            10  O2x O     8.7276   -6.4624
            11  C1a C    10.6400   -4.4100
            12  C1a C    10.6400   -8.6100
            13  O6a O    12.4003   -8.9622
            14  O6a O    12.4003   -4.0578
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    6  10 1 #Up
            12    9  10 1 #Up
            13    1  11 1 #Down
            14    2  12 1 #Down
            15    3  13 2
            16    5  14 2
///
ENTRY       D11746                      Drug
NAME        Eftozanermin alfa (USAN/INN)
FORMULA     C7478H11402N2044O2280S44
EXACT_MASS  167724.6807
MOL_WEIGHT  167827.7333
SEQUENCE    QRVAAHITGT RGRSNTLSSP NSKNEKALGR KINSWESSRS GHSFLSNLHL RNGELVIHEK
            GFYYIYSQTY FRFQEEIKEN TKNDKQMVQY IYKYTSYPDP ILLMKSARNS CWSKDAEYGL
            YSIYQGGIFE LKENDRIFVS VTNEHLIDMD HEASFFGAFL VGGSGSGNGS RVAAHITGTR
            GRSNTLSSPN SKNEKALGRK INSWESSRSG HSFLSNLHLR NGELVIHEKG FYYIYSQTYF
            RFQEEIKENT KNDKQMVQYI YKYTSYPDPI LLMKSARNSC WSKDAEYGLY SIYQGGIFEL
            KENDRIFVSV TNEHLIDMDH EASFFGAFLV GGSGSGNGSR VAAHITGTRG RSNTLSSPNS
            KNEKALGRKI NSWESSRSGH SFLSNLHLRN GELVIHEKGF YYIYSQTYFR FQEEIKENTK
            NDKQMVQYIY KYTSYPDPIL LMKSARNSCW SKDAEYGLYS IYQGGIFELK ENDRIFVSVT
            NEHLIDMDHE ASFFGAFLVG GPGSSSSSSS GSCDKTHTCP PCPAPELLGG PSVFLFPPKP
            KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYS STYRVVSVLT
            VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE MTKNQVSLTC
            LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFSCSV
            MHEALHNHYT QKSLSLSPGK
            (Disulfide bridge:111-280, 513-513', 519-519', 522-522', 554-614, 660-718, 111'-280', 554'-614', 660'-718')
  TYPE      Peptide
EFFICACY    Antineoplastic
DBLINKS     CAS: 1820660-69-2
            PubChem: 405226612
///
ENTRY       D11747                      Drug
NAME        Inbakicept (USAN/INN)
FORMULA     C2980H4624N800O894S28
EXACT_MASS  66817.3138
MOL_WEIGHT  66859.2442
SEQUENCE    ITCPPPMSVE HADIWVKSYS LYSRERYICN SGFKRKAGTS SLTECVLNKA TNVAHWTTPS
            LKCIREPKSC DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED
            PEVKFNWYVD GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA
            PIEKTISKAK GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN
            YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Disulfide bridge: 3-45, 29-63, 76-76', 79-79', 111-171, 217-275, 3'-45', 29'-63', 111'-171', 217'-275')
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
            IL15RA (CD215) [HSA:3601] [KO:K05074]
DBLINKS     CAS: 2135939-52-3
            PubChem: 405226613
///
ENTRY       D11748                      Drug
NAME        Avacincaptad pegol sodium (USAN)
FORMULA     C395H453F21N142Na39O262P39. (C2H4O)2n
SEQUENCE    cgccgcgguc ucaggcgcug agucugaguu uaccugcgt
  TYPE      Nucleotide
EFFICACY    Aging-related macular degeneration therapeutic agent
COMMENT     Treatment of dry-AMD and wet-AMD
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 1491144-00-3
            PubChem: 405226614
///
ENTRY       D11749                      Drug
NAME        Cinhyaluronate sodium (USAN/INN)
FORMULA     [(C26H34N2O12)a(C14H20NNaO11)b]nH2O
EFFICACY    Keratoconjunctival protection
COMMENT     Treatment of dry eye disease
DBLINKS     CAS: 1372784-20-7
            PubChem: 405226615
///
ENTRY       D11750                      Drug
NAME        Duligotuzumab (USAN)
FORMULA     C6416H9920N1704O2028S44
EXACT_MASS  144695.3204
MOL_WEIGHT  144784.476
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTLS GDWIHWVRQA PGKGLEWVGE ISAAGGYTDY
            ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCARES RVSFEAAMDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQNIA TDVAWYQQKP GKAPKLLIYS ASFLYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SEPEPYTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of solid tumors
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB3 (HER3) [HSA:2065] [KO:K05084]
DBLINKS     CAS: 1314238-96-4
            PubChem: 405226616
///
ENTRY       D11751                      Drug
NAME        Dusquetide (USAN/INN)
FORMULA     C25H47N9O5
EXACT_MASS  553.37
MOL_WEIGHT  553.698
EFFICACY    Anti-inflammatory, Immunomodulator
COMMENT     Reduce intensity and duration of tissue damage caused by inflammation cascade and mucositis, increase clearance of bacterial infection
DBLINKS     CAS: 931395-42-5
            PubChem: 405226617
ATOM        39
            1   N1a N     3.0800   -6.3000
            2   C2c C     4.2700   -7.0000
            3   N1b N     5.4600   -6.3000
            4   N2a N     4.2700   -8.4000
            5   C1b C     6.6500   -7.0000
            6   C1b C     7.8400   -6.3000
            7   C1b C     9.0300   -7.0000
            8   C1c C    10.2200   -6.3000
            9   C5a C    11.4100   -7.0000
            10  N1b N    12.6000   -6.3000
            11  O5a O    11.4100   -8.4000
            12  C1c C    13.7900   -7.0000
            13  C1c C    14.9800   -6.3000
            14  C5a C    13.7900   -8.4000
            15  C1b C    16.1700   -7.0000
            16  C1a C    14.9800   -4.9000
            17  C1a C    17.3600   -6.3000
            18  N1b N    14.9800   -9.1000
            19  O5a O    12.6000   -9.1000
            20  C1c C    14.9800  -10.5000
            21  C5a C    16.1700  -11.2000
            22  C1c C    13.7900  -11.2000
            23  C1a C    12.6000  -10.5000
            24  C1a C    13.7900  -12.6000
            25  O5a O    17.3600  -10.5000
            26  N1y N    16.1700  -12.6000
            27  C1x C    15.0500  -13.4400
            28  C1x C    15.4700  -14.7700
            29  C1x C    16.9400  -14.7700
            30  C1y C    17.3600  -13.4400
            31  C5a C    18.5500  -12.7400
            32  N1b N    19.7400  -13.4400
            33  O5a O    18.5500  -11.3400
            34  C1c C    20.9300  -12.7400
            35  C5a C    22.1200  -13.4400
            36  C1a C    20.9300  -11.3400
            37  N1a N    23.3100  -12.7400
            38  O5a O    22.1200  -14.8400
            39  N1a N    10.2200   -4.9000
BOND        39
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 1 #Up
            16   15  17 1
            17   14  18 1
            18   14  19 2
            19   20  18 1 #Down
            20   20  21 1
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   21  25 2
            25   21  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   26  30 1
            31   31  32 1
            32   30  31 1 #Down
            33   31  33 2
            34   32  34 1
            35   34  35 1
            36   34  36 1 #Up
            37   35  37 1
            38   35  38 2
            39    8  39 1 #Down
///
ENTRY       D11752                      Drug
NAME        Enoblituzumab (USAN/INN)
FORMULA     C6474H9990N1726O2030S42
EXACT_MASS  145737.9815
MOL_WEIGHT  145827.6686
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SFGMHWVRQA PGKGLEWVAY ISSDSSAIYY
            ADTVKGRFTI SRDNAKNSLY LQMNSLRDED TAVYYCGRGR ENIYYGSRLD YWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELV
            GGPSVFLLPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPPEEQ
            YNSTLRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP LVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIQLTQSPSF LSASVGDRVT ITCKASQNVD TNVAWYQQKP GKAPKALIYS ASYRYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YNNYPFTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, H'266-H'326, H'327-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD276 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      CD276 [HSA:80381] [KO:K06746]
DBLINKS     CAS: 1353485-38-7
            PubChem: 405226618
///
ENTRY       D11753                      Drug
NAME        Evinacumab (USAN/INN);
            Evinacumab (genetical recombination) (JAN);
            Evinacumab-dgnb;
            Evkeeza (TN)
FORMULA     C6480H9992N1716O2042S46
EXACT_MASS  145991.7936
MOL_WEIGHT  146081.9345
SEQUENCE    (Heavy chain)
            EVQLVESGGG VIQPGGSLRL SCAASGFTFD DYAMNWVRQG PGKGLEWVSA ISGDGGSTYY
            ADSVKGRFTI SRDNSKNSLY LQMNSLRAED TAFFYCAKDL RNTIFGVVIP DAFDIWGQGT
            MVTVSSASTK GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE
            QFNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            QEEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK
            SRWQEGNVFS CSVMHEALHN HYTQKSLSLS LGK
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCRASQSIR SWLAWYQQKP GKAPKLLIYK ASSLESGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQQ YNSYSYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H140-L214, H153-H209, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'140-L'214, H'153-H'209, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      ATC code: C10AX17
            Product: D11753<US>
EFFICACY    Antihyperlipidemic, Anti-angiopietin like 3
  DISEASE   Homozygous familial hypercholesterolemia [DS:H00155]
COMMENT     Monoclonal antibody
            Treatment of dyslipidemia
TARGET      ANGPTL3 [HSA:27329] [KO:K22288]
DBLINKS     CAS: 1446419-85-7
            PubChem: 405226619
///
ENTRY       D11754                      Drug
NAME        Filanesib (USAN/INN)
FORMULA     C20H22F2N4O2S
EXACT_MASS  420.1432
MOL_WEIGHT  420.4761
REMARK      Chemical structure group: DG03097
EFFICACY    Antineoplastic, Kinesin spindle protein inhibitor
DBLINKS     CAS: 885060-09-3
            PubChem: 405226620
            PDB-CCD: GCE
ATOM        29
            1   C2y C    11.7600  -15.4700
            2   S2x S    12.1800  -16.8000
            3   C1z C    13.5800  -16.8000
            4   N1y N    14.0000  -15.4700
            5   N2x N    12.8800  -14.6300
            6   C1b C    14.7700  -17.5000
            7   C1b C    15.9600  -16.8000
            8   C1b C    17.1500  -17.5000
            9   N1a N    18.3400  -16.8000
            10  C8y C    13.2300  -18.1300
            11  C8x C    11.9000  -18.4800
            12  C8x C    11.4800  -19.8800
            13  C8x C    12.5300  -20.8600
            14  C8x C    13.8600  -20.5100
            15  C8x C    14.2100  -19.1100
            16  C8y C    10.4300  -15.0500
            17  C8x C    10.1500  -13.6500
            18  C8y C     8.8200  -13.2300
            19  C8x C     7.7700  -14.2100
            20  C8x C     8.0500  -15.5400
            21  C8y C     9.3800  -15.9600
            22  X   F     8.4700  -11.9000
            23  X   F     9.6600  -17.3600
            24  C5a C    15.1900  -14.7700
            25  O5a O    16.3800  -15.4700
            26  N1c N    15.1900  -13.3700
            27  O2a O    16.3800  -12.6700
            28  C1a C    14.0000  -12.6700
            29  C1a C    17.5700  -13.3700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    3  10 1 #Down
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    1  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   21  23 1
            26   24  25 2
            27   24   4 1
            28   24  26 1
            29   26  27 1
            30   26  28 1
            31   27  29 1
///
ENTRY       D11755                      Drug
NAME        Filanesib hydrochloride (USAN)
FORMULA     C20H22F2N4O2S. HCl
EXACT_MASS  456.1198
MOL_WEIGHT  456.937
REMARK      Chemical structure group: DG03097
EFFICACY    Antineoplastic, Kinesin spindle protein inhibitor
DBLINKS     CAS: 1385020-40-5
            PubChem: 405226621
ATOM        30
            1   C2y C    17.3862  -15.2830
            2   S2x S    17.8069  -16.6151
            3   C1z C    19.2090  -16.6151
            4   N1y N    19.6296  -15.2830
            5   N2x N    18.5079  -14.4418
            6   C1b C    20.4008  -17.3161
            7   C1b C    21.5926  -16.6151
            8   C1b C    22.7844  -17.3161
            9   N1a N    23.9762  -16.6151
            10  C8y C    18.8584  -17.9471
            11  C8x C    17.5264  -18.2976
            12  C8x C    17.1058  -19.6997
            13  C8x C    18.1574  -20.6812
            14  C8x C    19.4894  -20.3307
            15  C8x C    19.8399  -18.9285
            16  C8y C    15.9841  -14.8624
            17  C8x C    15.7037  -13.4603
            18  C8y C    14.3717  -13.0397
            19  C8x C    13.3201  -14.0211
            20  C8x C    13.6005  -15.3532
            21  C8y C    14.9325  -15.7738
            22  X   F    14.0211  -11.7077
            23  X   F    15.2129  -17.1759
            24  C5a C    20.8214  -14.5820
            25  O5a O    22.0132  -15.2830
            26  N1c N    20.8214  -13.1799
            27  O2a O    22.0132  -12.4788
            28  C1a C    19.6296  -12.4788
            29  C1a C    23.2050  -13.1799
            30  X   Cl   24.2200  -20.4400
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     3   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    3  10 1 #Down
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17    1  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   18  22 1
            25   21  23 1
            26   24  25 2
            27   24   4 1
            28   24  26 1
            29   26  27 1
            30   26  28 1
            31   27  29 1
///
ENTRY       D11756                      Drug
NAME        Fletikumab (USAN/INN)
FORMULA     C6494H10000N1728O2050S44
EXACT_MASS  146399.9083
MOL_WEIGHT  146490.0934
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKRPGASVKV SCKASGYTFT NDIIHWVRQA PGQRLEWMGW INAGYGNTQY
            SQNFQDRVSI TRDTSASTAY MELISLRSED TAVYYCAREP LWFGESSPHD YYGMDVWGQG
            TTVTVSSAST KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE
            FLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE
            EQFNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP
            SQEEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD
            KSRWQEGNVF SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRASQGIS SALAWYQQKP GKAPKLLIYD ASSLESGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ FNSYPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H141-L214, H154-H210, H233-H'233, H236-H'236, H268-H328, H374-H432, H'22-H'96, H'141-L'214, H'154-H'210 H'268-H'328, H'374-H'432, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antirheumatic, Anti-IL-20 antibody
COMMENT     Monoclonal antibody
            Treatment of rheumatoid arthritis
TARGET      IL20 [HSA:50604] [KO:K22667]
DBLINKS     CAS: 1357158-22-5
            PubChem: 405226622
///
ENTRY       D11757                      Drug
NAME        Inebilizumab (USAN/INN);
            Inebilizumab (genetical recombination) (JAN);
            Inebilizumab-cdon;
            Uplizna (TN)
FORMULA     C6504H10080N1732O2044S44
EXACT_MASS  146560.5771
MOL_WEIGHT  146650.866
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SSWMNWVRQA PGKGLEWVGR IYPGDGDTNY
            NVKFKGRFTI SRDDSKNSLY LQMNSLKTED TAVYYCARSG FITTVRDFDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            EIVLTQSPDF QSVTPKEKVT ITCRASESVD TFGISFMNWF QQKPDQSPKL LIHEASNQGS
            GVPSRFSGSG SGTDFTLTIN SLEAEDAATY YCQQSKEVPF TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L224, H230-H'230, H265-H325, H371-H429, LH'22-H'96, H'148-H'204, H'224-L'218 H'148-H'204, G'265-H'325, H'371-H'429, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
REMARK      Therapeutic category: 6399
            ATC code: L04AA47
            Product: D11757<JP/US>
EFFICACY    Antineoplastic, Anti-CD19 antibody
  DISEASE   Neuromyelitis optica spectrum disorder (AQP4 antibody positive) [DS:H01491]
COMMENT     Monoclonal antibody
            Treatment of cancer, systemic sclerosis, and multiple sclerosis
TARGET      CD19 [HSA:930] [KO:K06465]
INTERACTION  
DBLINKS     CAS: 1299440-37-1
            PubChem: 405226623
///
ENTRY       D11758                      Drug
NAME        Ipafricept (USAN/INN)
FORMULA     C3644H5582N966O1098S46
EXACT_MASS  81913.7803
MOL_WEIGHT  81966.1153
SEQUENCE    ASAKELACQE ITVPLCKGIG YNYTYMPNQF NHDTQDEAGL EVHQFWPLVE IQCSPDLKFF
            LCSMYTPICL EDYKKPLPPC RSVCERAKAG CAPLMRQYGF AWPDRMRCDR LPEQGNPDTL
            CMDYNRTDLT TEPKSSDKTH TCPPCPAPEL LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV
            DVSHEDPEVK FNWYVDGVEV HNAKTKPREE QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS
            NKALPAPIEK TISKAKGQPR EPQVYTLPPS RDELTKNQVS LTCLVKGFYP SDIAVEWESN
            GQPENNYKTT PPVLDSDGSF FLYSKLTVDK SRWQQGNVFS CSVMHEALHN HYTQKSLSLS
            PGK
            (Disulfide bridge: 8-69, 16-62, 53-91, 80-121, 84-108, 142-142', 145-145', 177-237, 283-341, 8'-69', 16'-62', 53'-91', 80'-121', 84'-108', 177'-234', 283'341')
  TYPE      Peptide
EFFICACY    Antineoplastic
TARGET      FZD8 [HSA:8325] [KO:K02375]
DBLINKS     CAS: 1391727-24-4
            PubChem: 405226624
///
ENTRY       D11759                      Drug
NAME        Isunakinra (USAN/INN)
FORMULA     C796H1240N204O234O9
EXACT_MASS  17545.0944
MOL_WEIGHT  17555.5838
SEQUENCE    APVRSLNCRI WDVNQKTFYL RNNQLVAGYL QGPNVNLEEK FSMSFVQGEE SNDKIPVALG
            LKEKNLYLSC VLKDDKPTLQ LESVDPKNYP KKKMEKRFVF NKIEINNKLE FESAQFPNWF
            LCTAMEADQP VSLTNMPDEG VMVTKFYMQF VSS
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, IL-1 receptor antagonist
COMMENT     Treatment of ocular surface inflammation
TARGET      IL1R (CD121) [HSA:3554 7850] [KO:K04386 K04387]
DBLINKS     CAS: 1357527-05-9
            PubChem: 405226625
///
ENTRY       D11760                      Drug
NAME        Lexanopadol (USAN/INN)
FORMULA     C23H25FN2O
EXACT_MASS  364.1951
MOL_WEIGHT  364.4558
EFFICACY    Analgesic
COMMENT     Treatment of acute and chronic pain requiring opioid analgesia
DBLINKS     CAS: 1357348-09-4
            PubChem: 405226626
ATOM        27
            1   C8y C    17.7800  -19.2500
            2   C8y C    17.7800  -20.6500
            3   C1x C    16.5900  -21.3500
            4   C1x C    15.3300  -20.6500
            5   O2x O    15.3300  -19.2500
            6   C1z C    16.5900  -18.5500
            7   C1x C    15.4000  -17.8500
            8   C1x C    15.4000  -16.4500
            9   C1z C    16.5900  -15.7500
            10  C1x C    17.7800  -16.4500
            11  C1x C    17.7800  -17.8500
            12  N4x N    19.1100  -18.8300
            13  C8y C    19.9500  -19.9500
            14  C8y C    19.1100  -21.0700
            15  C8x C    21.3500  -20.0900
            16  C8x C    21.9100  -21.3500
            17  C8y C    21.0700  -22.5400
            18  C8x C    19.6700  -22.3300
            19  X   F    21.6300  -23.8000
            20  N1b N    17.7800  -15.0500
            21  C8y C    15.4000  -15.0500
            22  C8x C    14.2100  -15.7500
            23  C8x C    12.9500  -15.0500
            24  C8x C    12.9500  -13.6500
            25  C8x C    14.1400  -12.9500
            26  C8x C    15.4000  -13.6500
            27  C1a C    18.9700  -15.7500
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   5 1 #Up
            6     6   1 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    6  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16    2  14 1
            17   13  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   14  18 2
            22   17  19 1
            23    9  20 1 #Down
            24    9  21 1 #Up
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   20  27 1
///
ENTRY       D11761                      Drug
NAME        Ligelizumab (USAN/INN);
            Ligelizumab (genetical recombination) (JAN)
FORMULA     C6534H10000N1716O2038S44
EXACT_MASS  146519.9324
MOL_WEIGHT  146610.4482
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VMKPGSSVKV SCKASGYTFS WYWLEWVRQA PGHGLEWMGE IDPGTFTTNY
            NEKFKARVTF TADTSTSTAY MELSSLRSED TAVYYCARFS HFSGSNYDYF DYWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            RDELTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASQSIG TNIHWYQQKP GQAPRLLIYY ASESISGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ SWSWPTTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H150-H206, H226-L214, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'214, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiasthmatic
COMMENT     Monoclonal antibody
            Treatment of severe asthma and chronic spontaneous urticaria
DBLINKS     CAS: 1322627-61-1
            PubChem: 405226627
///
ENTRY       D11762                      Drug
NAME        Lucitanib (USAN/INN)
FORMULA     C26H25N3O4
EXACT_MASS  443.1845
MOL_WEIGHT  443.4944
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of solid tumors
TARGET      FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR2 (CD332) [HSA:2263] [KO:K05093]
            VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
DBLINKS     CAS: 1058137-23-7
            PubChem: 405226628
            PDB-CCD: 3ZC
ATOM        33
            1   C8x C    21.2100  -19.6000
            2   C8x C    21.2100  -18.2000
            3   C8x C    20.0200  -17.5000
            4   C8y C    18.7600  -18.2000
            5   C8y C    18.7600  -19.6000
            6   C8y C    20.0200  -20.3000
            7   C8x C    17.5700  -17.5000
            8   C8y C    16.3800  -18.2000
            9   C8x C    16.3800  -19.6000
            10  C8x C    17.5700  -20.3000
            11  C5a C    20.0200  -21.7000
            12  N1b N    21.2100  -22.4000
            13  C1a C    22.4000  -21.7000
            14  O5a O    18.8300  -22.4000
            15  O2a O    15.1900  -17.5000
            16  C8y C    15.1900  -16.1000
            17  C8x C    16.3800  -15.4000
            18  C8x C    16.3800  -14.0000
            19  N5x N    15.1900  -13.3000
            20  C8y C    13.9300  -14.0000
            21  C8y C    13.9300  -15.4000
            22  C8x C    12.7400  -13.3000
            23  C8y C    11.5500  -14.0000
            24  C8y C    11.5500  -15.4000
            25  C8x C    12.7400  -16.1000
            26  O2a O    10.3600  -13.3000
            27  C1b C     9.1700  -14.0000
            28  C1z C     7.9800  -13.3000
            29  O2a O    10.3600  -16.1000
            30  C1a C     9.1700  -15.4000
            31  N1a N     6.7900  -14.0000
            32  C1x C     8.6800  -12.1100
            33  C1x C     7.2800  -12.1100
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16    8  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   20  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   21  25 1
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   24  29 1
            33   29  30 1
            34   28  31 1
            35   32  33 1
            36   33  28 1
            37   28  32 1
///
ENTRY       D11763                      Drug
NAME        Merestinib (USAN/INN)
FORMULA     C30H22F2N6O3
EXACT_MASS  552.1721
MOL_WEIGHT  552.5309
EFFICACY    Antineoplastic
TARGET      MET [HSA:4233] [KO:K05099]
            AXL [HSA:558] [KO:K05115]
            RON [HSA:4486] [KO:K05100]
            MKNK [HSA:8569 2872] [KO:K04372]
DBLINKS     CAS: 1206799-15-6
            PubChem: 405226629
            PDB-CCD: L1X
ATOM        41
            1   C8y C     7.0700  -14.0700
            2   C8x C     7.0700  -15.4700
            3   C8x C     8.2824  -16.1700
            4   C8y C     9.4949  -15.4700
            5   C8x C     9.4949  -14.0700
            6   C8x C     8.2824  -13.3700
            7   X   F     5.8576  -13.3700
            8   N4y N    10.7260  -16.1810
            9   C8y C    10.7257  -17.5699
            10  C8x C    11.9380  -18.2702
            11  C8x C    13.1506  -17.5705
            12  C8y C    13.1509  -16.1816
            13  C8y C    11.9386  -15.4813
            14  O5x O    11.9387  -14.0704
            15  C5a C    14.3753  -15.4751
            16  N1b N    15.5663  -16.1633
            17  O5a O    14.3759  -14.0702
            18  C8y C    16.7563  -15.4767
            19  C8x C    17.9458  -16.1641
            20  C8x C    19.1585  -15.4645
            21  C8y C    19.1591  -14.0645
            22  C8y C    17.9695  -13.3771
            23  C8x C    16.7568  -14.0767
            24  X   F    17.9699  -11.9701
            25  O2a O    20.3849  -13.3572
            26  C8y C    21.5914  -14.0542
            27  C8x C    21.5913  -15.4696
            28  C8y C    22.8037  -16.1697
            29  C8y C    24.0162  -15.4698
            30  C8x C    24.0163  -14.0544
            31  C8y C    22.8039  -13.3543
            32  C8y C    22.8042  -11.9701
            33  C8x C    23.0947  -17.5391
            34  N5x N    24.4870  -17.6856
            35  N4y N    25.0565  -16.4067
            36  C1a C    26.4345  -16.1141
            37  C8x C    23.9473  -11.1398
            38  N5x N    23.5109   -9.7961
            39  N4x N    22.0981   -9.7959
            40  C8x C    21.6613  -11.1395
            41  C1a C     9.5013  -18.2765
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 1
            15   13  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   22  24 1
            27   21  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   31  32 1
            36   28  33 1
            37   33  34 2
            38   34  35 1
            39   29  35 1
            40   35  36 1
            41   32  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 1
            45   32  40 2
            46    9  41 1
///
ENTRY       D11764                      Drug
NAME        Necuparanib (USAN/INN)
REMARK      Chemical structure group: DG03098
EFFICACY    Antineoplastic, Heparanase inhibitor
TARGET      HPSE [HSA:10855] [KO:K07964]
DBLINKS     CAS: 1415139-34-2
            PubChem: 405226630
///
ENTRY       D11765                      Drug
NAME        Necuparanib sodium (USAN)
REMARK      Chemical structure group: DG03098
EFFICACY    Antineoplastic, Heparanase inhibitor
TARGET      HPSE [HSA:10855] [KO:K07964]
DBLINKS     CAS: 936084-30-9
            PubChem: 405226631
///
ENTRY       D11766                      Drug
NAME        Onalespib lactate (USAN)
FORMULA     C24H31N3O3. C3H6O3
EXACT_MASS  499.2682
MOL_WEIGHT  499.5992
REMARK      Chemical structure group: DG03099
EFFICACY    Antineoplastic, Hsp 90 inhibitor
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
DBLINKS     CAS: 1019889-35-0
            PubChem: 405226632
ATOM        36
            1   C8y C    13.1921  -13.9596
            2   C8y C    13.1921  -15.3556
            3   C8x C    14.3786  -16.0536
            4   C8y C    15.6350  -15.3556
            5   C8y C    15.6350  -13.9596
            6   C8x C    14.3786  -13.2617
            7   C1c C    12.0055  -13.2617
            8   C1a C    12.0055  -11.8657
            9   C1a C    10.7491  -13.9596
            10  O1a O    12.0055  -16.0536
            11  O1a O    16.8216  -16.0536
            12  C5a C    16.8216  -13.2617
            13  O5a O    16.8216  -11.8657
            14  N1y N    18.0081  -13.9596
            15  C1x C    18.1477  -15.3556
            16  C8y C    19.5437  -15.6348
            17  C8y C    20.2417  -14.3784
            18  C1x C    19.3343  -13.3315
            19  C8x C    20.2417  -16.8214
            20  C8x C    21.6377  -16.8214
            21  C8y C    22.3356  -15.6348
            22  C8x C    21.6377  -14.3784
            23  C1b C    23.7316  -15.6348
            24  N1y N    24.4296  -16.8214
            25  C1x C    23.7316  -18.0079
            26  C1x C    24.4296  -19.2643
            27  N1y N    25.8255  -19.2643
            28  C1x C    26.5235  -18.0079
            29  C1x C    25.8255  -16.8214
            30  C1a C    26.5235  -20.4509
            31  O1a O    23.4500  -12.2500
            32  C1c C    24.6624  -12.9500
            33  C6a C    25.8579  -12.2596
            34  C1a C    24.6625  -14.3498
            35  O6a O    27.0453  -12.9451
            36  O6a O    25.8580  -10.8503
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    2  10 1
            11    4  11 1
            12    5  12 1
            13   12  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   27  30 1
            34   32  31 1 #Down
            35   32  33 1
            36   32  34 1
            37   33  35 1
            38   33  36 2
///
ENTRY       D11767                      Drug
NAME        Opicinumab (USAN/INN)
FORMULA     C6406H9896N1708O2012S44
EXACT_MASS  144351.2262
MOL_WEIGHT  144440.2148
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS AYEMKWVRQA PGKGLEWVSV IGPSGGFTFY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCATEG DNDAFDIWGQ GTTVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNSA
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPG
            (Light chain)
            DIQMTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPMYTFG QGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L215, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'215, H'262-H'322, H'368-H'426, L23-L88, L135-L195, L'23-L'88, L'135-L'195)
  TYPE      Peptide
EFFICACY    Demyelinating disease agent
COMMENT     Monoclonal antibody
            Treatment of multiple sclerosis
TARGET      LINGO1 [HSA:84894] [KO:K23533]
DBLINKS     CAS: 1422268-07-2
            PubChem: 405226633
///
ENTRY       D11768                      Drug
NAME        Pacritinib (USAN/INN);
            Vonjo (TN)
FORMULA     C28H32N4O3
EXACT_MASS  472.2474
MOL_WEIGHT  472.5787
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
            Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: L01EJ03
            Product: D11768<US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
  DISEASE   Myelofibrosis [DS:H01605]
TARGET      JAK2 [HSA:3717] [KO:K04447]
            FLT3 (CD135) [HSA:2322] [KO:K05092]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 937272-79-2
            PubChem: 405226634
            PDB-CCD: 6T3
ATOM        35
            1   C8y C    21.4200  -14.0000
            2   N4x N    21.4200  -15.4000
            3   C8y C    22.6100  -16.1000
            4   N5x N    23.8700  -15.4000
            5   C8x C    23.8700  -14.0000
            6   C8x C    22.6100  -13.3000
            7   N2x N    22.6100  -17.5000
            8   C8y C    20.2300  -13.3000
            9   C8x C    20.2300  -11.9000
            10  C8x C    18.9700  -11.2000
            11  C8x C    17.7800  -11.9000
            12  C8y C    17.7800  -13.3000
            13  C8x C    18.9700  -14.0000
            14  C1x C    16.5900  -14.0000
            15  O2x O    15.4000  -13.3000
            16  C1x C    14.2100  -14.0000
            17  C2x C    14.2100  -15.4000
            18  C2x C    15.4000  -16.1000
            19  C1x C    15.4000  -17.5000
            20  O2x O    16.5900  -18.2000
            21  C1x C    17.7800  -17.5000
            22  C8y C    18.9700  -18.2000
            23  C8y C    18.9700  -19.6000
            24  C8x C    20.1600  -20.3000
            25  C8x C    21.4200  -19.6000
            26  C8y C    21.4200  -18.2000
            27  C8x C    20.1600  -17.5000
            28  O2a O    17.7547  -20.2951
            29  C1b C    16.5663  -19.6023
            30  C1b C    15.3699  -20.2865
            31  N1y N    14.1887  -19.5981
            32  C1x C    14.2223  -18.2001
            33  C1x C    12.9055  -17.7373
            34  C1x C    12.0584  -18.8466
            35  C1x C    12.8517  -19.9950
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     3   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   22  27 1
            29   26   7 1
            30   22  21 1
            31   23  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   31  35 1
///
ENTRY       D11769                      Drug
NAME        Asenapine (INN);
            Secuado (TN)
FORMULA     C17H16ClNO
EXACT_MASS  285.092
MOL_WEIGHT  285.768
CLASS       Neuropsychiatric agent
             DG01478  Dopamine antagonist
              DG01474  Dopamine D2-receptor antagonist
            Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
REMARK      ATC code: N05AH05
            Chemical structure group: DG03100
            Product (DG03100): D11769<US> D02995<JP/US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
TARGET      HTR2A [HSA:3356] [KO:K04157]
            DRD2 [HSA:1813] [KO:K04145]
METABOLISM  Enzyme: CYP1A2 [HSA:1544]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565]
DBLINKS     CAS: 65576-45-6
            PubChem: 405226635
ATOM        20
            1   C8y C    17.7185  -15.0536
            2   C1y C    18.6245  -16.0989
            3   C1y C    20.0183  -16.0989
            4   C8y C    20.8546  -14.9839
            5   C8y C    17.9973  -13.6597
            6   C8y C    20.5061  -13.6597
            7   O2x O    19.2517  -13.0325
            8   C8x C    21.5515  -12.6841
            9   C8x C    22.8756  -13.0325
            10  C8x C    23.2241  -14.4263
            11  C8x C    22.1787  -15.4020
            12  C8x C    16.3944  -15.4717
            13  C8y C    15.3490  -14.5657
            14  C8x C    15.6278  -13.1719
            15  C8x C    16.9519  -12.7538
            16  C1x C    20.5061  -17.4231
            17  N1y N    19.3911  -18.2594
            18  C1x C    18.2063  -17.4231
            19  X   Cl   14.0249  -14.9839
            20  C1a C    19.3911  -19.6532
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21    2  18 1
            22   13  19 1
            23   17  20 1
///
ENTRY       D11770                      Drug
NAME        Vonapanitase (USAN/INN)
SEQUENCE    VVGGTEAGRN SWPSQISLQY RSGGSWYHTC GGTLIRQNWV MTAAHCVDYQ KTFRVVAGDH
            NLSQNDGTEQ YVSVQKIVVH PYWNSDNVAA GYDIALLRLA QSVTLNSYVQ LGVLPQEGAI
            LANNSPCYIT GWGKTKTNGQ LAQTLQQAYL PSVDYAICSS SSYWGSTVKN TMVCAGGDGV
            RSGCQGDSGG PLHCLVNGKY SLHGVTSFVS SRGCNVSRKP TVFTRVSAYI SWINNVIASN
            (Disulfide bridge: 30-46, 127-194, 158-174, 184-214)
  TYPE      Peptide
EFFICACY    Enzyme replacement (pancreatic elastase)
COMMENT     Enzyme replacement therapy product
            Prevent hemodialysis vascular access failure
TARGET      CELA1 [HSA:1990] [KO:K01326]
DBLINKS     CAS: 944132-02-9
            PubChem: 405226636
///
ENTRY       D11771                      Drug
NAME        Tezepelumab (USAN/INN);
            Tezepelumab (genetical recombination) (JAN);
            Tezepelumab-ekko;
            Tezspire (TN)
FORMULA     C6400H9844N1732O1992S52
EXACT_MASS  144498.7714
MOL_WEIGHT  144588.4306
SEQUENCE    (Heavy chain)
            QMQLVESGGG VVQPGRSLRL SCAASGFTFR TYGMHWVRQA PGKGLEWVAV IWYDGSNKHY
            ADSVKGRFTI TRDNSKNTLN LQMNSLRAED TAVYYCARAP QWELVHEAFD IWGQGTMVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSNFGT QTYTCNVDHK PSNTKVDKTV ERKCCVECPP CPAPPVAGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            FRVVSVLTVV HQDWLNGKEY KCKVSNKGLP APIEKTISKT KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPMLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            SYVLTQPPSV SVAPGQTARI TCGGNNLGSK SVHWYQQKPG QAPVLVVYDD SDRPSWIPER
            FSGSNSGNTA TLTISRGEAG DEADYYCQVW DSSSDHVVFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H96, H136-L213, H149-H205, H224-H'224, H225-H'225, H228-H'228, H231-H'231, H262-H322, H368-H426, H'22-H'96, H'136-L'213, H'149-H'205, H'262-H'322, H'368-H'426, L22-L87, L136-L195, L'22-L'87, L'136-L'195)
  TYPE      Peptide
REMARK      ATC code: R03DX11
            Product: D11771<US>
EFFICACY    Anti-inflammatory, Anti thymic stromal lymphopoietin antibody
  DISEASE   Asthma [DS:H00079]
COMMENT     Monoclonal antibody
            Treatment of asthma and atopic dermatitis
TARGET      TSLP [HSA:85480] [KO:K05436]
DBLINKS     CAS: 1572943-04-4
            PubChem: 405226637
///
ENTRY       D11772                      Drug
NAME        Tesevatinib (USAN/INN)
FORMULA     C24H25Cl2FN4O2
EXACT_MASS  490.1339
MOL_WEIGHT  491.3853
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03101
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cancer and polycystic kidney disease
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            EPHB4 [HSA:2050] [KO:K05113]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 781613-23-8
            PubChem: 405226638
            ChEBI: 167674
ATOM        33
            1   N1b N    17.7800  -17.7800
            2   C8y C    18.9700  -18.4800
            3   C8y C    18.9700  -19.8800
            4   C8y C    20.2300  -20.5800
            5   C8y C    21.4200  -19.8800
            6   C8x C    21.4200  -18.4800
            7   C8x C    20.2300  -17.7800
            8   X   Cl   20.2300  -21.9800
            9   X   F    17.7800  -20.5800
            10  X   Cl   22.6100  -20.5800
            11  C8y C    17.7800  -16.3800
            12  C8y C    18.9700  -14.2800
            13  C8y C    18.9700  -15.6800
            14  N5x N    16.5200  -15.6800
            15  C8x C    16.5200  -14.2800
            16  N5x N    17.7800  -13.5800
            17  C8x C    20.1600  -13.5800
            18  C8y C    21.4200  -14.2800
            19  C8y C    21.4200  -15.6800
            20  C8x C    20.1600  -16.3800
            21  O2a O    22.6100  -13.5800
            22  C1b C    23.7300  -14.2800
            23  O2a O    22.6100  -16.3800
            24  C1a C    23.7300  -15.6800
            25  C1y C    24.9200  -13.5800
            26  C1x C    25.0600  -12.2500
            27  C1y C    26.4600  -11.9700
            28  C1y C    27.1600  -13.0900
            29  C1x C    26.2500  -14.1400
            30  C1x C    27.3700  -10.9200
            31  N1y N    28.7000  -11.4800
            32  C1x C    28.5600  -12.8100
            33  C1a C    29.8900  -10.7800
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     4   8 1
            9     3   9 1
            10    5  10 1
            11    1  11 1
            12   12  13 2
            13   13  11 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   12  16 1
            18   12  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23   18  21 1
            24   21  22 1
            25   19  23 1
            26   23  24 1
            27   25  22 1 #Up
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   28  32 1
            37   31  33 1
///
ENTRY       D11773                      Drug
NAME        Tesevatinib tosylate (USAN)
FORMULA     C24H25Cl2FN4O2. C7H8O3S
EXACT_MASS  662.1533
MOL_WEIGHT  663.5869
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03101
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of cancer and polycystic kidney disease
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            EPHB4 [HSA:2050] [KO:K05113]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
INTERACTION  
DBLINKS     CAS: 1000599-06-3
            PubChem: 405226639
ATOM        44
            1   N1b N    13.1819  -17.5992
            2   C8y C    14.3739  -18.3004
            3   C8y C    14.3739  -19.7027
            4   C8y C    15.6360  -20.4039
            5   C8y C    16.8279  -19.7027
            6   C8x C    16.8279  -18.3004
            7   C8x C    15.6360  -17.5992
            8   X   Cl   15.6360  -21.8062
            9   X   F    13.1819  -20.4039
            10  X   Cl   18.0199  -20.4039
            11  C8y C    13.1819  -16.1969
            12  C8y C    14.3739  -14.0934
            13  C8y C    14.3739  -15.4957
            14  N5x N    11.9198  -15.4957
            15  C8x C    11.9198  -14.0934
            16  N5x N    13.1819  -13.3922
            17  C8x C    15.5659  -13.3922
            18  C8y C    16.8279  -14.0934
            19  C8y C    16.8279  -15.4957
            20  C8x C    15.5659  -16.1969
            21  O2a O    18.0199  -13.3922
            22  C1b C    19.1418  -14.0934
            23  O2a O    18.0199  -16.1969
            24  C1a C    19.1418  -15.4957
            25  C1y C    20.3338  -13.3922
            26  C1x C    21.5809  -13.9352
            27  C1y C    22.4826  -12.9169
            28  C1y C    21.7928  -11.7446
            29  C1x C    20.4648  -12.0384
            30  C1x C    23.8106  -12.6231
            31  N1y N    23.9416  -11.2693
            32  C1x C    22.6945  -10.7264
            33  C1a C    25.1467  -10.5602
            34  C8x C    24.0800  -18.4100
            35  C8x C    24.0800  -19.8100
            36  C8y C    25.2924  -20.5100
            37  C8x C    26.5049  -19.8100
            38  C8x C    26.5049  -18.4100
            39  C8y C    25.2924  -17.7100
            40  S4a S    25.2924  -16.3102
            41  O1d O    23.8924  -16.3102
            42  O1d O    26.6924  -16.3102
            43  O1d O    25.2924  -14.9102
            44  C1a C    25.2924  -21.9100
BOND        48
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     4   8 1
            9     3   9 1
            10    5  10 1
            11    1  11 1
            12   12  13 2
            13   13  11 1
            14   11  14 2
            15   14  15 1
            16   15  16 2
            17   12  16 1
            18   12  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23   18  21 1
            24   21  22 1
            25   19  23 1
            26   23  24 1
            27   25  22 1 #Up
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   28  32 1
            37   31  33 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   34  39 1
            44   39  40 1
            45   40  41 2
            46   40  42 2
            47   40  43 1
            48   36  44 1
///
ENTRY       D11774                      Drug
NAME        Taselisib (USAN/INN)
FORMULA     C24H28N8O2
EXACT_MASS  460.2335
MOL_WEIGHT  460.5315
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3C [HSA:5290 5291 5293] [KO:K00922]
DBLINKS     CAS: 1282512-48-4
            PubChem: 405226640
            PDB-CCD: 799
ATOM        34
            1   C8x C    12.4600  -17.7800
            2   C8y C    12.4600  -19.1800
            3   C8x C    13.6500  -19.8800
            4   C8y C    14.9100  -19.1800
            5   C8y C    14.9100  -17.7800
            6   C8x C    13.6500  -17.0800
            7   C8y C    16.0300  -16.8700
            8   N4y N    17.3600  -17.2200
            9   C1x C    17.9900  -18.4800
            10  C1x C    17.3600  -19.7400
            11  O2x O    16.0300  -20.0200
            12  C8y C    11.2700  -19.8800
            13  C8x C    10.0800  -19.1100
            14  N4y N     9.0300  -19.9500
            15  N5x N     9.5200  -21.2100
            16  C8x C    10.8500  -21.2100
            17  C1d C     7.8400  -19.2500
            18  C5a C     6.6500  -19.9500
            19  N1a N     5.4600  -19.2500
            20  O5a O     6.6500  -21.3500
            21  C1a C     7.1400  -18.0600
            22  C1a C     8.5400  -18.0600
            23  C8x C    18.1039  -16.0632
            24  C8y C    17.2336  -14.9983
            25  N5x N    15.9519  -15.4969
            26  C8y C    17.5937  -13.6308
            27  N4y N    18.8715  -13.1341
            28  N5x N    18.7940  -11.7653
            29  C8y C    17.4682  -11.4161
            30  N5x N    16.7264  -12.5690
            31  C1c C    20.0809  -13.9120
            32  C1a C    21.3253  -13.2712
            33  C1a C    20.0827  -15.3279
            34  C1a C    16.9634  -10.1169
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 1
            8     9  10 1
            9     7   8 1
            10    4  11 1
            11    5   7 1
            12   10  11 1
            13    2  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   12  16 1
            19   17  14 1
            20   17  18 1
            21   18  19 1
            22   18  20 2
            23   17  21 1
            24   17  22 1
            25    8  23 1
            26   23  24 2
            27   24  25 1
            28    7  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   26  30 2
            35   27  31 1
            36   31  32 1
            37   31  33 1
            38   29  34 1
///
ENTRY       D11775                      Drug
NAME        Tarextumab (USAN/INN)
FORMULA     C6338H9804N1700O1990S48
EXACT_MASS  143106.4819
MOL_WEIGHT  143194.9764
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SSGMSWVRQA PGKGLEWVSV IASSGSNTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARSI FYTTWGQGTL VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSN FGTQTYTCNV DHKPSNTKVD KTVERKCCVE CPPCPAPPVA GPSVFLFPPK
            PKDTLMISRT PEVTCVVVDV SHEDPEVQFN WYVDGVEVHN AKTKPREEQF NSTFRVVSVL
            TVVHQDWLNG KEYKCKVSNK GLPAPIEKTI SKTKGQPREP QVYTLPPSRE EMTKNQVSLT
            CLVKGFYPSD IAVEWESNGQ PENNYKTTPP MLDSDGSFFL YSKLTVDKSR WQQGNVFSCS
            VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIVLTQSPAT LSLSPGERAT LSCRASQSVR SNYLAWYQQK PGQAPRLLIY GASSRATGVP
            ARFSGSGSGT DFTLTISSLE PEDFAVYYCQ QYSNFPITFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H129-L215, H142-H198, H217-H'217, H218@H'218, H221-H'221, H224-H'224, H255-H315, H361-H419, H'22-H'96, H'129-L'215, H'142-H'198, H'255-H'315, H'361-H'419, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-Notch receptor antibody
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of cancer
TARGET      NOTCH2 [HSA:4853] [KO:K20994]
            NOTCH3 [HSA:4854] [KO:K20995]
DBLINKS     CAS: 1359940-55-8
            PubChem: 405226641
///
ENTRY       D11776                      Drug
NAME        Sparsentan (USAN/INN)
FORMULA     C32H40N4O5S
EXACT_MASS  592.2719
MOL_WEIGHT  592.7488
EFFICACY    Antihypertensive
COMMENT     Treatment of hypertension
TARGET      AGTR1 [HSA:185] [KO:K04166]
            EDNRA [HSA:1909] [KO:K04197]
DBLINKS     CAS: 254740-64-2
            PubChem: 405226642
ATOM        42
            1   C8y C    14.2100  -12.1100
            2   C8x C    14.2100  -13.5100
            3   C8y C    13.0200  -14.2100
            4   C8y C    11.7600  -13.5100
            5   C8x C    11.7600  -12.1100
            6   C8x C    13.0200  -11.4100
            7   C8y C    10.5700  -14.2100
            8   C8x C    10.5700  -15.6100
            9   C8x C     9.3100  -16.3100
            10  C8x C     8.1200  -15.6100
            11  C8x C     8.1200  -14.2100
            12  C8y C     9.3100  -13.5100
            13  C1b C    13.0200  -15.6100
            14  O2a O    14.2100  -16.3100
            15  C1b C    15.4000  -15.6100
            16  C1a C    16.5900  -16.3100
            17  C1b C    15.4000  -11.4100
            18  N1y N    16.5900  -12.1100
            19  C5x C    16.5900  -13.5100
            20  O5x O    15.4000  -14.2100
            21  S4a S     9.3100  -12.1100
            22  N1b N     8.1200  -11.4100
            23  C8y C     6.9300  -12.1100
            24  N5x N     6.9300  -13.5100
            25  O2x O     5.6700  -14.0000
            26  C8y C     4.7600  -12.8800
            27  C8y C     5.5300  -11.7600
            28  C1a C     5.0400  -10.4300
            29  C1a C     3.3600  -12.9500
            30  C2y C    17.9900  -11.6900
            31  N2x N    18.7600  -12.8100
            32  C1z C    17.9900  -13.9300
            33  C1x C    19.3200  -14.3500
            34  C1x C    19.3200  -15.8200
            35  C1x C    17.9900  -16.2400
            36  C1x C    17.1500  -15.1200
            37  C1b C    18.4800  -10.3600
            38  C1b C    19.8800  -10.0800
            39  C1b C    20.7900  -11.2000
            40  C1a C    22.1900  -10.9200
            41  O3c O     9.3100  -10.7100
            42  O3c O    10.5000  -12.8100
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    3  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18    1  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   12  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   23  27 1
            30   27  28 1
            31   26  29 1
            32   18  30 1
            33   30  31 2
            34   31  32 1
            35   19  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   32  36 1
            41   30  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   21  41 2
            46   21  42 2
///
ENTRY       D11777                      Drug
NAME        Seribantumab (USAN/INN)
FORMULA     C6340H9810N1690O1986S52
EXACT_MASS  143060.4067
MOL_WEIGHT  143149.2408
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS HYVMAWVRQA PGKGLEWVSS ISSSGGWTLY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCTRGL KMATIFDYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSNFGTQTY TCNVDHKPSN TKVDKTVERK CCVECPPCPA PPVAGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTFRV
            VSVLTVVHQD WLNGKEYKCK VSNKGLPAPI EKTISKTKGQ PREPQVYTLP PSREEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPMLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG SYNVVSWYQQ HPGKAPKLII YEVSQRPSGV
            SNRFSGSKSG NTASLTISGL QTEDEADYYC CSYAGSSIFV IFGGGTKVTV LGQPKAAPSV
            TLFPPSSEEL QANKATLVCL VSDFYPGAVT VAWKADGSPV KVGVETTKPS KQSNNKYAAS
            SYLSLTPEQW KSHRSYSCRV THEGSTVEKT VAPAECS
            (Disulfide bridge: H22-H96, H133-L216, H146-H202, H221-H'221, H222-H'222, H225-H'225, H228-H'228, H259-H319, H365-H423, H'22-H'96, H'133-L'216, H'146-H'202, H'259-H'319, H'365-H'423, L22-L90, L139-L198, L'22-L'90, L'139-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-HER3 antibody
COMMENT     Monoclonal antibody
TARGET      ERBB3 (HER3) [HSA:2065] [KO:K05084]
DBLINKS     CAS: 1334296-12-6
            PubChem: 405226643
///
ENTRY       D11778                      Drug
NAME        Daxdilimab (USAN)
FORMULA     C6378H9860N1708O2028S46
EXACT_MASS  144298.8073
MOL_WEIGHT  144387.7498
SEQUENCE    (Heavy chain)
            QVQLQQSGAE VKKPGASVKV SCKASGYTFT SYGISWVRQA PGQGLEWMGW ISAYNGNTNY
            AQKLQGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARNG LWGWDSDAFD IWGRGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG GYNYVSWYQQ HPGKAPKLMI YDVSNRPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC SSYTSSSTVV FGGGTKVTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H149-H205, H225-L215, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'215, H'266-H'326, H'372-H'430, L22-L90, L138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
EFFICACY    Immunosuppressant, Anti-Leukocyte immunoglobulin-like receptor antibody
COMMENT     Monoclonal antibody
            Treatment of autoimmune disorders
TARGET      LILRA4 [HSA:23547] [KO:K06512]
DBLINKS     PubChem: 405226644
///
ENTRY       D11779                      Drug
NAME        Fosdenopterin (USAN)
FORMULA     C10H14N5O8P
EXACT_MASS  363.058
MOL_WEIGHT  363.2206
REMARK      ATC code: A16AX19
            Chemical structure group: DG03102
            Product (DG03102): D11780<US>
EFFICACY    Cofactor replacement
COMMENT     Cofactor replacement therapy
            Treatment of molybdenum cofactor deficiency, type A
TARGET      MOCS1* [HSA_VAR:4337v1] [HSA:4337] [KO:K20967]
DBLINKS     CAS: 150829-29-1
            PubChem: 405226645
ATOM        24
            1   C8y C    19.8100  -18.9700
            2   C8y C    19.8100  -17.5700
            3   C8y C    18.6200  -16.8700
            4   N5x N    17.3600  -17.5700
            5   C8y C    17.3600  -18.9700
            6   N4x N    18.6200  -19.6700
            7   N1x N    21.0000  -19.6700
            8   C1y C    22.2600  -18.9700
            9   C1y C    22.2600  -17.5700
            10  N1x N    21.0000  -16.8700
            11  O2x O    23.4500  -19.6700
            12  C1y C    24.6400  -18.9700
            13  C1y C    24.6400  -17.5700
            14  C1z C    23.4500  -16.8700
            15  C1x C    25.9000  -19.6700
            16  O2x O    27.0900  -18.9700
            17  P1b P    27.0900  -17.5700
            18  O2x O    25.9000  -16.8700
            19  O5x O    18.6200  -15.4700
            20  O1a O    24.1500  -15.6800
            21  O1a O    22.7500  -15.6800
            22  O1c O    28.2800  -18.2700
            23  O1c O    27.0900  -16.1700
            24  N1a N    16.1700  -19.6700
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 2
            23   14  20 1
            24   14  21 1
            25   17  22 1
            26   17  23 2
            27    5  24 1
///
ENTRY       D11780                      Drug
NAME        Fosdenopterin hydrobromide (USAN);
            Fosdenopterin hydrobromide dihydrate;
            Nulibry (TN)
FORMULA     C10H14N5O8P. 2H2O. HBr
EXACT_MASS  479.0053
MOL_WEIGHT  480.1631
REMARK      ATC code: A16AX19
            Chemical structure group: DG03102
            Product (DG03102): D11780<US>
EFFICACY    Cofactor replacement
  DISEASE   Molybdenum cofactor deficiency type A [DS:H02311]
COMMENT     Cofactor replacement therapy
            Treatment of molybdenum cofactor deficiency, type A
TARGET      MOCS1* [HSA_VAR:4337v1] [HSA:4337] [KO:K20967]
  NETWORK   N10026  Replacement of cofactor cPMP for deficient MOCS1
DBLINKS     CAS: 2301083-34-9
            PubChem: 405226646
ATOM        27
            1   C8y C    16.2404  -17.2204
            2   C8y C    16.2404  -15.8204
            3   C8y C    15.0504  -15.1204
            4   N5x N    13.7903  -15.8204
            5   C8y C    13.7903  -17.2204
            6   N4x N    15.0504  -17.9204
            7   N1x N    17.4304  -17.9204
            8   C1y C    18.6905  -17.2204
            9   C1y C    18.6905  -15.8204
            10  N1x N    17.4304  -15.1204
            11  O2x O    19.8805  -17.9204
            12  C1y C    21.0705  -17.2204
            13  C1y C    21.0705  -15.8204
            14  C1z C    19.8805  -15.1204
            15  C1x C    22.3305  -17.9204
            16  O2x O    23.5206  -17.2204
            17  P1b P    23.5206  -15.8204
            18  O2x O    22.3305  -15.1204
            19  O5x O    15.0504  -13.7203
            20  O1a O    20.5805  -13.9303
            21  O1a O    19.1805  -13.9303
            22  O1c O    24.7106  -16.5204
            23  O1c O    23.5206  -14.4203
            24  N1a N    12.6003  -17.9204
            25  X   Br   27.5100  -15.0500
            26  O0  O    28.1400  -18.6200
            27  O0  O    28.1400  -18.6200
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 2
            23   14  20 1
            24   14  21 1
            25   17  22 1
            26   17  23 2
            27    5  24 1
BRACKET     1    26.0400  -19.3200   26.0400  -17.6400
            1    28.9800  -17.6400   28.9800  -19.3200
            1  2
  ORIGINAL  1   30
  REPEAT    1   31
///
ENTRY       D11781                      Drug
NAME        Dirocaftor (USAN)
FORMULA     C22H28N2O3Si2
EXACT_MASS  424.1638
MOL_WEIGHT  424.6403
EFFICACY    CFTR modulator
COMMENT     Treatment of cystic fibrosis
DBLINKS     PubChem: 405226647
ATOM        29
            1   C8x C    11.9700  -18.2700
            2   C8x C    11.9700  -16.8700
            3   C8x C    13.1600  -16.1700
            4   C8y C    14.4200  -16.8700
            5   C8y C    14.4200  -18.2700
            6   C8x C    13.1600  -18.9700
            7   C8y C    15.5400  -16.1700
            8   C8y C    16.7300  -16.8700
            9   C8x C    16.7300  -18.2700
            10  N4x N    15.5400  -18.9700
            11  C5a C    17.9200  -16.1700
            12  N1b N    19.1100  -16.8700
            13  C8y C    20.3000  -16.1700
            14  O5a O    17.9200  -14.8400
            15  O5x O    15.5400  -14.8400
            16  C8x C    20.3000  -14.8400
            17  C8y C    21.5600  -14.1400
            18  C8y C    22.8200  -14.8400
            19  C8x C    22.8200  -16.1700
            20  C8y C    21.5600  -16.8700
            21  Z   Si   21.5600  -18.2700
            22  C1a C    22.8200  -18.9700
            23  C1a C    20.3700  -18.9700
            24  C1a C    21.5600  -19.6700
            25  O1a O    21.5600  -12.7400
            26  Z   Si   24.0100  -14.1400
            27  C1a C    25.2000  -14.8400
            28  C1a C    24.0100  -12.7400
            29  C1a C    25.2700  -13.4400
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 2
            16    7  15 2
            17   13  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   13  20 2
            23   20  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
            27   17  25 1
            28   18  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
///
ENTRY       D11782                      Drug
NAME        Encequidar (USAN/INN)
FORMULA     C38H36N6O7
EXACT_MASS  688.2645
MOL_WEIGHT  688.7284
REMARK      Chemical structure group: DG03103
EFFICACY    Antineoplastic, P-Glycoprotein inhibitor
COMMENT     Cancer multidrug resistance modulator that facilitates oral absorption of chemotherapies
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 849675-66-7
            PubChem: 405226648
ATOM        51
            1   C8y C     8.3300  -12.3200
            2   C8y C     8.3300  -13.7200
            3   C8x C     9.5900  -14.4200
            4   C8y C    10.7800  -13.7200
            5   C8y C    10.7800  -12.3200
            6   C8x C     9.5900  -11.6200
            7   C1x C    11.9700  -14.4200
            8   N1y N    13.2300  -13.7200
            9   C1x C    13.2300  -12.3200
            10  C1x C    11.9700  -11.6200
            11  O2a O     7.1400  -11.6200
            12  C1a C     5.9500  -12.3200
            13  O2a O     7.1400  -14.4200
            14  C1a C     5.9500  -13.7200
            15  C1b C    14.4200  -14.4200
            16  C1b C    15.6100  -13.7200
            17  C8y C    16.8000  -14.4200
            18  C8x C    16.8000  -15.8200
            19  C8x C    17.9900  -16.5200
            20  C8y C    19.1800  -15.8200
            21  C8x C    19.1800  -14.4200
            22  C8x C    17.9900  -13.7200
            23  N4y N    20.4400  -16.5200
            24  N5x N    20.8600  -17.8500
            25  C8y C    22.2600  -17.8500
            26  N5x N    22.6800  -16.5200
            27  N5x N    21.5600  -15.6800
            28  C8y C    23.4500  -18.5500
            29  C8x C    23.4500  -19.9500
            30  C8y C    24.6400  -20.6500
            31  C8y C    25.9000  -19.9500
            32  C8x C    25.9000  -18.5500
            33  C8y C    24.6400  -17.8500
            34  O2a O    27.0200  -20.6500
            35  N1b N    24.6400  -16.4500
            36  C5a C    25.9000  -15.7500
            37  C8y C    27.0200  -16.4500
            38  O5a O    25.9000  -14.3500
            39  O2x O    27.0200  -17.8500
            40  C8y C    28.2100  -18.5500
            41  C8y C    29.4700  -17.8500
            42  C8y C    29.4700  -16.4500
            43  C8x C    28.2100  -15.7500
            44  O2a O    24.6400  -22.0500
            45  C1a C    25.9000  -22.8200
            46  C1a C    27.0012  -22.0499
            47  C8x C    28.1869  -19.9498
            48  C8x C    29.3876  -20.6697
            49  C8x C    30.6476  -19.9697
            50  C8x C    30.6707  -18.5699
            51  O5x O    30.6766  -15.7400
BOND        57
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   23  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   33  35 1
            40   35  36 1
            41   36  37 1
            42   36  38 2
            43   37  39 1
            44   39  40 1
            45   40  41 2
            46   42  43 1
            47   37  43 2
            48   30  44 1
            49   44  45 1
            50   42  41 1
            51   34  46 1
            52   40  47 1
            53   47  48 2
            54   48  49 1
            55   49  50 2
            56   41  50 1
            57   42  51 2
///
ENTRY       D11783                      Drug
NAME        Encequidar mesylate (USAN);
            Encequidar mesylate monohydrate
FORMULA     C38H36N6O7. CH4SO3. H2O
EXACT_MASS  802.2632
MOL_WEIGHT  802.8494
REMARK      Chemical structure group: DG03103
EFFICACY    Antineoplastic, P-Glycoprotein inhibitor
COMMENT     Cancer multidrug resistance modulator that facilitates oral absorption of chemotherapies
TARGET      ABCB1 (CD243) [HSA:5243] [KO:K05658]
DBLINKS     CAS: 2097125-58-9
            PubChem: 405226649
ATOM        57
            1   C8y C     8.6278  -11.2849
            2   C8y C     8.6278  -12.6864
            3   C8x C     9.8891  -13.3871
            4   C8y C    11.0804  -12.6864
            5   C8y C    11.0804  -11.2849
            6   C8x C     9.8891  -10.5842
            7   C1x C    12.2716  -13.3871
            8   N1y N    13.5329  -12.6864
            9   C1x C    13.5329  -11.2849
            10  C1x C    12.2716  -10.5842
            11  O2a O     7.4366  -10.5842
            12  C1a C     6.2454  -11.2849
            13  O2a O     7.4366  -13.3871
            14  C1a C     6.2454  -12.6864
            15  C1b C    14.7242  -13.3871
            16  C1b C    15.9154  -12.6864
            17  C8y C    17.1066  -13.3871
            18  C8x C    17.1066  -14.7886
            19  C8x C    18.2979  -15.4893
            20  C8y C    19.4891  -14.7886
            21  C8x C    19.4891  -13.3871
            22  C8x C    18.2979  -12.6864
            23  N4y N    20.7504  -15.4893
            24  N5x N    21.1709  -16.8207
            25  C8y C    22.5723  -16.8207
            26  N5x N    22.9928  -15.4893
            27  N5x N    21.8716  -14.6484
            28  C8y C    23.7636  -17.5214
            29  C8x C    23.7636  -18.9229
            30  C8y C    24.9548  -19.6236
            31  C8y C    26.2161  -18.9229
            32  C8x C    26.2161  -17.5214
            33  C8y C    24.9548  -16.8207
            34  O2a O    27.3373  -19.6236
            35  N1b N    24.9548  -15.4192
            36  C5a C    26.2161  -14.7185
            37  C8y C    27.3373  -15.4192
            38  O5a O    26.2161  -13.3170
            39  O2x O    27.3373  -16.8207
            40  C8y C    28.5285  -17.5214
            41  C8y C    29.7898  -16.8207
            42  C8y C    29.7898  -15.4192
            43  C8x C    28.5285  -14.7185
            44  O2a O    24.9548  -21.0250
            45  C1a C    26.2161  -21.7958
            46  C1a C    27.3373  -21.0250
            47  C8x C    28.5285  -18.9229
            48  C8x C    29.7198  -19.6236
            49  C8x C    30.9811  -18.9229
            50  C8x C    30.9811  -17.5214
            51  O5x O    30.9811  -14.7185
            52  S4a S    34.9300  -16.6600
            53  O1d O    34.9300  -15.2600
            54  O1d O    34.9300  -18.0600
            55  C1a C    33.5300  -16.6600
            56  O1d O    36.3300  -16.6600
            57  O0  O    35.4200  -20.5100
BOND        61
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   23  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   33  35 1
            40   35  36 1
            41   36  37 1
            42   36  38 2
            43   37  39 1
            44   39  40 1
            45   40  41 2
            46   42  43 1
            47   37  43 2
            48   30  44 1
            49   44  45 1
            50   42  41 1
            51   34  46 1
            52   40  47 1
            53   47  48 2
            54   48  49 1
            55   49  50 2
            56   41  50 1
            57   42  51 2
            58   52  53 2
            59   52  54 2
            60   52  55 1
            61   52  56 1
///
ENTRY       D11784                      Drug
NAME        Vonoprazan (USAN/INN)
FORMULA     C17H16FN3O2S
EXACT_MASS  345.0947
MOL_WEIGHT  345.3912
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
            Metabolizing enzyme substrate
             DG02919  CYP2B6 substrate
             DG01639  CYP2C19 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: A02BC08
            Chemical structure group: DG03104
            Product (DG03104): D10466<JP>
            Product (mixture): D11804<JP>
EFFICACY    Anti-ulcerative, Proton pump inhibitor
COMMENT     Potassium competitive acid blocker (P-CAB)
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]; CYP2B6 [HSA:1555], CYP2C19 [HSA:1557], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 881681-00-1
            PubChem: 405226650
            PDB-CCD: HKT
ATOM        24
            1   C8x C    14.1259  -14.8884
            2   C8x C    14.1259  -16.2863
            3   C8x C    15.3141  -16.9853
            4   C8y C    16.5723  -16.2863
            5   C8x C    16.5723  -14.8884
            6   N5x N    15.3141  -14.1894
            7   S4a S    17.7606  -16.9853
            8   N4y N    18.9489  -16.2863
            9   O3c O    16.7820  -17.9639
            10  O3c O    18.7392  -17.9639
            11  C8y C    20.2769  -16.7057
            12  C8x C    21.1157  -15.5873
            13  C8y C    20.2769  -14.5389
            14  C8x C    18.9489  -14.9583
            15  C8x C    20.2769  -19.0823
            16  C8x C    20.9060  -20.3404
            17  C8x C    22.3739  -20.3404
            18  C8x C    23.1428  -19.1522
            19  C8y C    22.4438  -17.8940
            20  C8y C    21.0458  -17.8940
            21  X   F    23.1428  -16.7057
            22  C1b C    20.7662  -13.2108
            23  N1b N    22.1642  -13.2108
            24  C1a C    22.8632  -11.9526
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    7  10 2
            11    8  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   20  11 1
            23   19  21 1
            24   13  22 1
            25   22  23 1
            26   23  24 1
///
ENTRY       D11785                      Drug
NAME        Oteseconazole (USAN/INN);
            Vivijoa (TN)
FORMULA     C23H16F7N5O2
EXACT_MASS  527.1192
MOL_WEIGHT  527.3943
CLASS       Antifungal
             DG01523  Triazole antifungal
REMARK      ATC code: J02AC06
            Product: D11785<US>
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
  DISEASE   Vulvovaginal candidiasis [DS:H00363]
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 1340593-59-0
            PubChem: 405226651
            PDB-CCD: VT1
ATOM        37
            1   C8y C    22.9826  -16.1026
            2   C1d C    22.9826  -18.4027
            3   C8y C    24.1675  -15.4056
            4   C8x C    21.8674  -15.4056
            5   C1d C    21.8674  -19.0996
            6   C1b C    24.1675  -19.0996
            7   C8x C    24.1675  -14.0116
            8   X   F    25.3524  -16.1026
            9   C8x C    21.8674  -14.0116
            10  C8y C    20.6826  -18.4027
            11  N4y N    25.3524  -18.4027
            12  C8y C    22.9826  -13.3146
            13  C8x C    25.4918  -17.0784
            14  N5x N    26.6070  -18.9602
            15  X   F    22.9826  -11.9206
            16  N5x N    26.8161  -16.7996
            17  N5x N    27.5131  -17.9148
            18  O1a O    22.9826  -19.7966
            19  N5x N    20.6826  -17.0087
            20  C8x C    19.4977  -16.3117
            21  C8y C    18.3128  -17.0087
            22  C8x C    18.3128  -18.4027
            23  C8x C    19.4977  -19.0996
            24  X   F    21.8674  -20.4936
            25  X   F    20.6826  -19.7966
            26  C8y C    17.1279  -16.3117
            27  C8x C    17.1279  -14.9177
            28  C8x C    15.9430  -14.2207
            29  C8y C    14.6884  -14.9177
            30  C8x C    14.6884  -16.3117
            31  C8x C    15.8733  -17.0087
            32  O2a O    13.5036  -14.2207
            33  C1b C    12.2490  -14.8480
            34  C1d C    11.0641  -14.1510
            35  X   F     9.8095  -13.4540
            36  X   F    11.7611  -12.9661
            37  X   F    10.3671  -15.3359
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   14  17 2
            17    9  12 1
            18   16  17 1
            19    2  18 1 #Down
            20   10  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   10  23 1
            26    5  24 1
            27    5  25 1
            28   21  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   34  36 1
            40   34  37 1
///
ENTRY       D11786                      Drug
NAME        Vodobatinib (USAN)
FORMULA     C27H20ClN3O2
EXACT_MASS  453.1244
MOL_WEIGHT  453.9196
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
EFFICACY    Antineoplastic
COMMENT     Treatment of chronic myeloid leukemia and neurodegenerative diseases
TARGET      BCR-ABL [HSA:25] [KO:K06619]
INTERACTION  
DBLINKS     CAS: 1388803-90-4
            PubChem: 405226652
ATOM        33
            1   N1b N    21.2800  -17.8500
            2   C5a C    22.4700  -18.5500
            3   N1b N    20.0900  -18.5500
            4   C5a C    18.8300  -17.8500
            5   C8y C    17.6400  -18.5500
            6   O5a O    18.8300  -16.4500
            7   C8x C    16.4500  -17.9200
            8   C8y C    15.2600  -18.6200
            9   C8y C    15.2600  -20.0200
            10  C8x C    16.4500  -20.6500
            11  C8x C    17.6400  -19.9500
            12  C1a C    14.0000  -20.7200
            13  C3b C    14.0000  -17.9200
            14  C3b C    12.8100  -17.2200
            15  C8y C    11.6200  -16.5200
            16  C8x C    10.4300  -17.2200
            17  N5x N     9.2400  -16.5200
            18  C8y C     9.2400  -15.1200
            19  C8y C    10.4300  -14.4200
            20  C8x C    11.6200  -15.1200
            21  C8x C     7.9800  -14.4200
            22  C8x C     7.9800  -13.0200
            23  C8x C     9.2400  -12.3200
            24  C8x C    10.4300  -13.0200
            25  C8y C    23.6600  -17.8500
            26  O5a O    22.4700  -19.9500
            27  C8y C    23.6600  -16.4500
            28  C8x C    24.9200  -15.7500
            29  C8x C    26.1100  -16.4500
            30  C8x C    26.1100  -17.8500
            31  C8y C    24.9200  -18.5500
            32  X   Cl   24.9200  -19.9500
            33  C1a C    22.4700  -15.7500
BOND        36
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    5  11 1
            12    9  12 1
            13    8  13 1
            14   13  14 3
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27    2  25 1
            28    2  26 2
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   31  32 1
            36   27  33 1
///
ENTRY       D11787                      Drug
NAME        Ceralasertib (USAN/INN)
FORMULA     C20H24N6O2S
EXACT_MASS  412.1681
MOL_WEIGHT  412.5086
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
TARGET      ATR [HSA:545] [KO:K06640]
DBLINKS     CAS: 1352226-88-0
            PubChem: 405226653
ATOM        29
            1   C8x C    10.1500  -15.6100
            2   C8x C    10.1500  -17.0100
            3   N5x N    11.3400  -17.7100
            4   C8y C    12.6000  -17.0100
            5   C8y C    12.6000  -15.6100
            6   C8y C    11.3400  -14.9100
            7   N4x N    13.9300  -17.4300
            8   C8x C    14.7000  -16.3100
            9   C8x C    13.9300  -15.1900
            10  C8y C    11.3400  -13.5100
            11  N5x N    12.5300  -12.8100
            12  C8y C    12.5300  -11.4100
            13  C8x C    11.3400  -10.7100
            14  C8y C    10.1500  -11.4100
            15  N5x N    10.1500  -12.8100
            16  N1y N     8.9600  -10.7100
            17  C1x C     8.9600   -9.3100
            18  C1x C     7.7000   -8.6100
            19  O2x O     6.5100   -9.3100
            20  C1x C     6.5100  -10.7100
            21  C1y C     7.7000  -11.4100
            22  C1a C     7.7000  -12.8100
            23  C1z C    13.7200  -10.7100
            24  S4a S    14.9100  -11.4100
            25  C1x C    13.0200   -9.5200
            26  C1x C    14.4200   -9.5200
            27  O3c O    16.1281  -10.7199
            28  C1a C    13.9201  -12.3999
            29  N2a N    15.8999  -12.3999
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   21  22 1 #Down
            26   12  23 1
            27   24  23 1 #Up
            28   25  26 1
            29   26  23 1
            30   23  25 1
            31   24  27 2
            32   24  28 1
            33   24  29 2
///
ENTRY       D11788                      Drug
NAME        Remimazolam (USAN/INN);
            Byfavo (TN)
FORMULA     C21H19BrN4O2
EXACT_MASS  438.0691
MOL_WEIGHT  439.3052
CLASS       Neuropsychiatric agent
             DG01567  GABA-A receptor agonist
REMARK      ATC code: N05CD14
            Chemical structure group: DG03105
            Product (DG03105): D10194<JP/US>
EFFICACY    Anesthetic (intravenous)
COMMENT     Induction and maintenance of procedural sedation in adalts
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
INTERACTION  
DBLINKS     CAS: 308242-62-8
            PubChem: 405226654
ATOM        28
            1   C8y C    16.2611  -14.5825
            2   N4y N    17.5231  -14.0217
            3   C8y C    18.7850  -14.6526
            4   C1y C    19.0655  -15.9847
            5   C8y C    15.9106  -15.9847
            6   N2x N    18.2242  -17.1064
            7   C2y C    16.8220  -17.1064
            8   N5x N    19.7665  -13.6010
            9   C8x C    19.0655  -12.4092
            10  C8y C    17.6633  -12.6195
            11  C1a C    16.6818  -11.6380
            12  C8x C    15.2095  -13.6711
            13  C8x C    13.8774  -14.0918
            14  C8y C    13.5970  -15.4238
            15  C8x C    14.5785  -16.4054
            16  X   Br   12.2650  -15.8445
            17  C8y C    16.1910  -18.3684
            18  C8x C    14.7889  -18.3684
            19  C8x C    14.0878  -19.6303
            20  C8x C    14.7889  -20.8222
            21  C8x C    16.1910  -20.8222
            22  N5x N    16.8921  -19.5602
            23  C1b C    20.2573  -16.6858
            24  C1b C    21.4491  -15.9847
            25  C7a C    22.6410  -16.6858
            26  O7a O    23.8328  -15.9847
            27  O6a O    22.6410  -18.0880
            28  C1a C    25.0247  -16.6858
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18   14  16 1
            19    7  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   17  22 2
            26    4  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
///
ENTRY       D11789                      Drug
NAME        Mivavotinib (USAN/INN)
FORMULA     C17H21FN6O
EXACT_MASS  344.1761
MOL_WEIGHT  344.3866
REMARK      Chemical structure group: DG03106
EFFICACY    Antineoplastic, Tyrosin kinase inhibitor
COMMENT     Treatment of hematological and solid malignancies
TARGET      SYK [HSA:6850] [KO:K05855]
DBLINKS     CAS: 1312691-33-0
            PubChem: 405226655
            PDB-CCD: 7KG
ATOM        25
            1   C8y C    13.8600  -14.3500
            2   C8y C    13.8600  -15.7500
            3   N5x N    15.0724  -16.4500
            4   C8y C    16.2849  -15.7500
            5   C8y C    16.2849  -14.3500
            6   C8y C    15.0724  -13.6500
            7   C5x C    17.3253  -13.4132
            8   N1x N    16.7559  -12.1342
            9   C1x C    15.3635  -12.2806
            10  O5x O    18.7333  -13.7119
            11  X   F    12.6476  -13.6500
            12  N1b N    12.6476  -16.4500
            13  C1y C    11.4521  -15.7596
            14  C1x C    11.4520  -14.3503
            15  C1x C    10.2396  -13.6503
            16  C1x C     9.0272  -14.3503
            17  C1x C     9.0272  -15.7597
            18  C1y C    10.2396  -16.4596
            19  C8y C    17.5149  -16.4624
            20  C8x C    17.5349  -17.8496
            21  N5x N    18.8603  -18.2592
            22  N4y N    19.6595  -17.1253
            23  C8x C    18.8280  -16.0148
            24  C1a C    21.0864  -17.1745
            25  N1a N    10.2395  -17.8499
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    7  10 2
            12    1  11 1
            13    2  12 1
            14   13  12 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    4  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   19  23 2
            27   22  24 1
            28   18  25 1 #Up
///
ENTRY       D11790                      Drug
NAME        Mivavotinib citrate (USAN)
FORMULA     C17H22FN6O. C6H5O7
EXACT_MASS  534.1874
MOL_WEIGHT  534.4943
REMARK      Chemical structure group: DG03106
EFFICACY    Antineoplastic, Tyrosin kinase inhibitor
TARGET      SYK [HSA:6850] [KO:K05855]
DBLINKS     CAS: 1952251-25-0
            PubChem: 405226656
ATOM        38
            1   C8y C    17.4505  -15.3565
            2   C8y C    17.4505  -16.7525
            3   N5x N    18.6372  -17.4505
            4   C8y C    19.8936  -16.7525
            5   C8y C    19.8936  -15.3565
            6   C8y C    18.6372  -14.6585
            7   C5x C    20.8708  -14.4491
            8   N1x N    20.3124  -13.1229
            9   C1x C    18.9164  -13.2625
            10  O5x O    22.3366  -14.7283
            11  X   F    16.2639  -14.6585
            12  N1b N    16.2639  -17.4505
            13  C1y C    15.0773  -16.7525
            14  C1x C    15.0773  -15.3565
            15  C1x C    13.8209  -14.6585
            16  C1x C    12.6343  -15.3565
            17  C1x C    12.6343  -16.7525
            18  C1y C    13.8209  -17.4505
            19  C8y C    21.0802  -17.4505
            20  C8x C    21.0802  -18.8466
            21  N5x N    22.4064  -19.2654
            22  N4y N    23.2441  -18.1486
            23  C8x C    22.4064  -17.0317
            24  C1a C    24.6401  -18.1486
            25  N1a N    13.8209  -18.8466 #+
            26  C6a C    27.7900  -15.4700
            27  C1b C    29.0024  -16.1700
            28  O6a O    26.5076  -16.2400 #-
            29  O6a O    27.7900  -14.0700
            30  C1d C    30.1979  -15.4796
            31  C1b C    31.3853  -16.1651
            32  C6a C    31.3853  -17.5651
            33  O6a O    30.1518  -18.2774
            34  O6a O    32.5807  -18.2554 #-
            35  O1a O    29.4979  -14.2672
            36  C6a C    30.8979  -14.2672
            37  O6a O    32.2699  -14.2674
            38  O6a O    30.1968  -13.0525 #-
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    6   9 1
            11    7  10 2
            12    1  11 1
            13    2  12 1
            14   13  12 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    4  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   19  23 2
            27   22  24 1
            28   18  25 1 #Up
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   32  34 1
            37   30  35 1
            38   30  36 1
            39   36  37 2
            40   36  38 1
///
ENTRY       D11791                      Drug
NAME        Ibezapolstat (USAN)
FORMULA     C18H20Cl2N6O2
EXACT_MASS  422.1025
MOL_WEIGHT  423.2964
EFFICACY    Antibacterial, RNA polymerase inhibitor
COMMENT     Treatment of Clostridiodes difficile infection
TARGET      DNA-directed RNA polymerase III [KO:K03026]
DBLINKS     CAS: 1275582-97-2
            PubChem: 405226657
ATOM        28
            1   C8y C    10.2200  -18.3400
            2   C8x C    10.2200  -16.9400
            3   C8x C    11.4100  -16.2400
            4   C8y C    12.6700  -16.9400
            5   C8x C    12.6700  -18.3400
            6   C8y C    11.4100  -19.0400
            7   X   Cl   11.4100  -20.4400
            8   X   Cl    9.0300  -19.0400
            9   C1b C    13.8600  -16.2400
            10  N1b N    15.0500  -16.9400
            11  C8y C    16.2400  -16.2400
            12  N5x N    16.2400  -14.8400
            13  C8y C    17.5000  -14.1400
            14  C8y C    18.6900  -14.8400
            15  C8y C    18.6900  -16.2400
            16  N4x N    17.5000  -16.9400
            17  N4y N    20.0200  -14.4200
            18  C8x C    20.8600  -15.5400
            19  N5x N    20.0200  -16.6600
            20  O5x O    17.5000  -12.7400
            21  C1b C    20.4400  -13.0900
            22  C1b C    21.8400  -13.0900
            23  N1y N    22.5400  -11.9000
            24  C1x C    21.8400  -10.7100
            25  C1x C    22.5400   -9.4500
            26  O2x O    23.9400   -9.4500
            27  C1x C    24.6400  -10.6400
            28  C1x C    23.9400  -11.9000
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
///
ENTRY       D11792                      Drug
NAME        Numidargistat (USAN)
FORMULA     C11H22BN3O5
EXACT_MASS  287.1653
MOL_WEIGHT  287.1205
EFFICACY    Antineoplastic, Arginase inhibitor
COMMENT     Treatment of solid tumors and hematologic malignancies
TARGET      ARG1 [HSA:383] [KO:K01476]
DBLINKS     CAS: 2095732-06-0
            PubChem: 405226658
ATOM        20
            1   C1x C    16.1008  -16.1554
            2   N1y N    16.5239  -17.4247
            3   C1x C    17.9341  -17.4247
            4   C1y C    18.3572  -16.0849
            5   C1z C    17.2290  -15.2388
            6   C1c C    14.1265  -17.4247
            7   C5a C    15.3252  -18.1298
            8   O5a O    15.3252  -19.5400
            9   N1a N    12.9278  -18.1298
            10  C1a C    14.1265  -16.0144
            11  C1b C    19.5559  -15.3798
            12  C1b C    20.7546  -16.0849
            13  C1b C    21.9533  -15.3798
            14  Z   B    23.1520  -16.0849
            15  O1a O    24.3507  -15.3798
            16  O1a O    23.1520  -17.4952
            17  N1a N    16.2319  -14.2416
            18  C6a C    18.2261  -14.2416
            19  O6a O    19.5815  -14.6048
            20  O6a O    17.8630  -12.8863
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   2 1
            8     7   8 2
            9     6   9 1
            10    6  10 1 #Up
            11   11  12 1
            12    4  11 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 1
            17    5  17 1 #Down
            18    5  18 1 #Up
            19   18  19 1
            20   18  20 2
///
ENTRY       D11793                      Drug
NAME        Zuranolone (USAN/INN)
FORMULA     C25H35N3O2
EXACT_MASS  409.2729
MOL_WEIGHT  409.5643
EFFICACY    Antidepressant, Antiepileptic
COMMENT     Treatment of mood disorders
DBLINKS     CAS: 1632051-40-1
            PubChem: 405226659
ATOM        30
            1   C1x C    10.2900  -14.7700
            2   C1z C    10.2900  -16.1700
            3   C1x C    11.5024  -16.8700
            4   C1y C    12.7149  -16.1700
            5   C1y C    12.7149  -14.7700
            6   C1x C    11.5024  -14.0700
            7   C1x C    13.9273  -16.8700
            8   C1x C    15.1397  -16.1700
            9   C1y C    15.1397  -14.7700
            10  C1y C    13.9273  -14.0700
            11  C1y C    16.3522  -14.0700
            12  C1z C    16.3522  -12.6700
            13  C1x C    15.1397  -11.9700
            14  C1x C    13.9273  -12.6700
            15  C1x C    18.7770  -14.0700
            16  C1x C    18.7770  -12.6700
            17  C1y C    17.5646  -11.9700
            18  C5a C    17.5646  -10.5700
            19  C1b C    18.7811   -9.8677
            20  O5a O    16.3562   -9.8723
            21  N4y N    19.9786  -10.5592
            22  C8x C    20.1257  -11.9589
            23  C8y C    21.5024  -12.2515
            24  C8x C    22.2061  -11.0327
            25  N5x N    21.2644   -9.9867
            26  C3b C    22.0692  -13.5246
            27  N3a N    22.7692  -14.7370
            28  C1a C    16.3522  -11.2700
            29  C1a C     8.8900  -16.1700
            30  O1a O     9.5900  -17.3824
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   21  25 1
            30   23  26 1
            31   26  27 3
            32   12  28 1 #Up
            33    2  29 1 #Up
            34    2  30 1 #Down
///
ENTRY       D11794                      Drug
NAME        Bempedoic acid and ezetimibe;
            Nexlizet (TN)
REMARK      ATC code: C10BA10
            Product: D11794<US>
EFFICACY    Antidyslipidemia
  DISEASE   Heterozygous familial hypercholesterolemia [DS:H00155]
DBLINKS     PubChem: 405226660
///
ENTRY       D11795                      Drug
NAME        Vibostolimab (USAN)
FORMULA     C6466H9972N1712O2016S42
EXACT_MASS  145203.8688
MOL_WEIGHT  145293.3547
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGSSVKV SCKASGYTFS SYVMHWVRQA PGQGLEWIGY IDPYNDGAKY
            AQKFQGRVTL TSDKSTSTAY MELSSLRSED TAVYYCARGG PYGWYFDVWG QGTTVTVSSA
            STKGPSVFPL APGGKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPEIKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASEHIY SYLSWYQQKP GKVPKLLIYN AKTLAEGVPS
            RFSGSGSGTD FTLTISSLQP EDVATYYCQH HFGSPLTFGQ GTRLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-TIGIT receptor antibody
COMMENT     Monoclonal antibody
TARGET      TIGIT [HSA:201633] [KO:K16350]
DBLINKS     CAS: 2231305-30-7
            PubChem: 405226661
///
ENTRY       D11796                      Drug
NAME        Melrilimab (USAN)
FORMULA     C6522H10080N1712O2106S48
EXACT_MASS  147616.0886
MOL_WEIGHT  147707.1474
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS IYDMIWVRQA PGKGLEWVSS IRGEGGGTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDP WSTEGSFFVL DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVTSSNFG TQTYTCNVDH KPSNTKVDKT VERKCCVECP PCPAPPAAAS
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSA EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TFRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK TKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPML DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVD DDLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ YITAPLTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H137-H'226, H150-H206, H225-L214, H226-H'137, H229-H'229, H232-H'232, H263-H323, H369-H427, H'22-H'96, H'150-H'206, H'225-L'214, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiasthmatic, Anti-interleukin 1 receptor-like 1 protein antibody
COMMENT     Monoclonal antibody
TARGET      IL1RL1 [HSA:9173] [KO:K05171]
DBLINKS     CAS: 2222865-46-3
            PubChem: 405226662
///
ENTRY       D11797                      Drug
NAME        Apitegromab (USAN)
FORMULA     C6412H9866N1710O2026S44
EXACT_MASS  144644.9265
MOL_WEIGHT  144734.0458
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV ISYDGSNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDL LVRFLEWSHY YGMDVWGQGT
            TVTVSSASTK GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE
            QFNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            QEEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK
            SRWQEGNVFS CSVMHEALHN HYTQKSLSLS LG
            (Light chain)
            QSVLTQPPSA SGTPGQRVTI SCSGSSSNIG SNTVHWYQQL PGTAPKLLIY SDNQRPSGVP
            DRFSGSKSGT SASLAISGLQ SEDEADYYCA AWDDSLNGVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H96, H140-L214, H153-H209, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'140-L'214, H'153-H'209, H'267-H'327, H'373-H'431, L22-L89, L137-L196, L'22-L'89, L'137-L'196)
  TYPE      Peptide
EFFICACY    Spinal muscular atrophy treatment
COMMENT     Monoclonal antibody
            Treatment of spinal muscular atrophy
TARGET      MSTN [HSA:2660] [KO:K05497]
DBLINKS     CAS: 2278276-46-1
            PubChem: 405226663
///
ENTRY       D11798                      Drug
NAME        Cipaglucosidase alfa (USAN)
FORMULA     C4489H6817N1197O1298S32
EXACT_MASS  99284.5283
MOL_WEIGHT  99346.4804
SEQUENCE    QQGASRPGPR DAQAHPGRPR AVPTQCDVPP NSRFDCAPDK AITQEQCEAR GCCYIPAKQG
            LQGAQMGQPW CFFPPSYPSY KLENLSSSEM GYTATLTRTT PTFFPKDILT LRLDVMMETE
            NRLHFTIKDP ANRRYEVPLE TPHVHSRAPS PLYSVEFSEE PFGVIVRRQL DGRVLLNTTV
            APLFFADQFL QLSTSLPSQY ITGLAEHLSP LMLSTSWTRI TLWNRDLAPT PGANLYGSHP
            FYLALEDGGS AHGVFLLNSN AMDVVLQPSP ALSWRSTGGI LDVYIFLGPE PKSVVQQYLD
            VVGYPFMPPY WGLGFHLCRW GYSSTAITRQ VVENMTRAHF PLDVQWNDLD YMDSRRDFTF
            NKDGFRDFPA MVQELHQGGR RYMMIVDPAI SSSGPAGSYR PYDEGLRRGV FITNETGQPL
            IGKVWPGSTA FPDFTNPTAL AWWEDMVAEF HDQVPFDGMW IDMNEPSNFI RGSEDGCPNN
            ELENPPYVPG VVGGTLQAAT ICASSHQFLS THYNLHNLYG LTEAIASHRA LVKARGTRPF
            VISRSTFAGH GRYAGHWTGD VWSSWEQLAS SVPEILQFNL LGVPLVGADV CGFLGNTSEE
            LCVRWTQLGA FYPFMRNHNS LLSLPQEPYS FSEPAQQAMR KALTLRYALL PHLYTLFHQA
            HVAGETVARP LFLEFPKDSS TWTVDHQLLW GEALLITPVL QAGKAEVTGY FPLGTWYDLQ
            TVPVEALGSL PPPPAAPREP AIHSEGQWVT LPAPLDTINV HLRAGYIIPL QGPGLTTTES
            RQQPMALAVA LTKGGEARGE LFWDDGESLE VLERGAYTQV IFLARNNTIV NELVRVTSEG
            AGLQLQKVTV LGVATAPQQV LSNGVPVSNF TYSPDTKVLD ICVSLLMGEQ FLVSWC
            (Disulfide bridge: 26-53, 36-52, 47-71, 477-502, 591-602)
  TYPE      Peptide
EFFICACY    Enzyme replacement (alpha-glucosidase)
COMMENT     Enzyme replacement therapy product
            Treatment of Pompe disease
TARGET      GAA [HSA:2548] [KO:K12316]
DBLINKS     CAS: 2359727-71-0
            PubChem: 405226664
///
ENTRY       D11799                      Drug
NAME        Bentracimab (USAN)
FORMULA     C2095H3240N560O674S12
EXACT_MASS  47411.3119
MOL_WEIGHT  47440.2697
SEQUENCE    (Heavy chain)
            QVQLQESGAE VKKPGSSVRV SCKASGGTFD SYSIHWVRQA PGQGLEWMGG IIPAFGTLSS
            AQDFQARVTI SADKSTSTAY MELSGLRSED TAVYYCARGS FDYYFWSASH PPNDALAIWG
            QGTLVTVSSA STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH
            TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDK
            (Light chain)
            QSVVTQPPSV SAAPGQKVTI SCSGSNSDIG NNYVSWYQQL PGTAPKLLIY DNNKRPSGIP
            DRFSGSKSGT SATLAITGLQ AGDEADYYCG TWLYDRAVGL FGGGTKVTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H156-H212, H232-L215, L22-L89, L138-L197)
  TYPE      Peptide
EFFICACY    Hemostatic, Reversal agent (ticagrelor)
COMMENT     Monoclonal antibody
            Agent for reversing the antiplatelet effects of ticagrelor [DR:D09017]
TARGET      Ticagrelor [DR:D09017]
DBLINKS     CAS: 2260568-31-6
            PubChem: 405226665
///
ENTRY       D11800                      Drug
NAME        Vixarelimab (USAN)
FORMULA     C6416H9906N1700O2037S48
EXACT_MASS  144897.0411
MOL_WEIGHT  144986.5926
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYEINWVRQA TGQGLEWMGW MNPNSGYTGY
            AQKFQGRVTM TRDTSISTAY MEMSSLRSED TAVYYCARDI VAANTDYYFY YGMDVWGQGT
            TVTVSSASTK GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE
            QFQSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            RDELTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PG
            (Light chain)
            QSVLTQPPSA SGTPGQRVTI SCSGSNSNIG SNTVNWYHQL PGTAPKLLIY NINKRPSGVP
            DRFSGSKSGS SASLAISGLQ SEDEADYYCS TWDDSLDGVV FGGGTKLTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H140-L215, H153-H209, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'140-L'215, H'153-H'209, H'267-H'327, H373-H'431, L22-L89, L138-L197, L'22-L'89, L'138-L'197)
  TYPE      Peptide
EFFICACY    Antipruritic, Anti-oncostatin M receptor antibody
COMMENT     Monoclonal antibody
            Treatment of chronic pruritic diseases
TARGET      OSMR [HSA:9180] [KO:K05057]
DBLINKS     CAS: 2243320-83-2
            PubChem: 405226666
///
ENTRY       D11801                      Drug
NAME        Omodenbamab (USAN)
FORMULA     C6882H10662N1860O2160S64
EXACT_MASS  155970.3763
MOL_WEIGHT  156067.6197
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS TYGMSWVRQA PGKGLEWVSS ITGSGRSTFY
            ADSVKGRFTI SRDNSTNTLS LQMNSLRAED TAVYYCARSP ADIVTGYYPW WFDLWGQGTL
            VTVSSASTKG PSVFPLAPCS RSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYTCNV NHKPSNTKVD KRVELKTPLG DTTHTCPRCP
            EPKSCDTPPP CPRCPEPKSC DTPPPCPRCP EPKSCDTPPP CPRCPAPELL GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSHEDPEVQF KWYVDGVEVH NAKTKPREEQ YNSTFRVVSV
            LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKTKGQPRE PQVYTLPPSR EEMTKNQVSL
            TCLVKGFYPS DIAVEWESSG QPENNYNTTP PMLDSDGSFF LYSKLTVDKS RWQQGNIFSC
            SVMHEALHNR FTQKSLSLSP GK
            (Light chain)
            DIQMTQSPSS LSASIGDRVT ITCRASQSIN TYLNWYQQKP GKAPRLLIAG ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANSFPLTFGQ GTRLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H139-L214, H152-H208, H236-H'236, H239-H'239, H245-H'245, H251-H'251, H254-H'254, H260-H'260, H266-H'266, H269-H'269, H275-H'275, H281-H'281, H284-H'284, H316-H376, H422-H480, H'22-H'96, H'139-L'214, H'152-H'208, H'316-H'376, H'422-H'480, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antibacterial
COMMENT     Monoclonal antibody
TARGET      Staphylococcal protein A
DBLINKS     CAS: 2241724-48-9
            PubChem: 405226667
///
ENTRY       D11802                      Drug
NAME        Milvexian (USAN)
FORMULA     C28H23Cl2F2N9O2
EXACT_MASS  625.132
MOL_WEIGHT  626.4441
EFFICACY    Antithrombotic, Factor XIa inhibitor
COMMENT     Prevention and treatment of thromboembolic disorders
TARGET      F11 [HSA:2160] [KO:K01323]
DBLINKS     CAS: 1802425-99-5
            PubChem: 405226668
            PDB-CCD: YXG
ATOM        43
            1   C8y C    19.5300  -12.4600
            2   C8x C    19.5300  -13.8600
            3   N1x N    21.9549  -13.8600
            4   C8y C    21.9549  -12.4600
            5   C8y C    20.7424  -11.7600
            6   C8y C    18.3176  -14.5600
            7   C1y C    18.3176  -15.9600
            8   C1x C    19.5300  -16.6600
            9   C1x C    20.7424  -15.9600
            10  C1x C    21.9549  -16.6600
            11  C1y C    23.1673  -15.9600
            12  C5x C    23.1673  -14.5600
            13  C8x C    22.9953  -11.5232
            14  N5x N    22.4259  -10.2442
            15  N4y N    21.0335  -10.3906
            16  C1c C    20.0666   -9.3165
            17  C8x C    18.3176  -11.7600
            18  C8x C    17.1051  -12.4600
            19  N5x N    17.1051  -13.8600
            20  O5x O    24.3818  -13.8588
            21  C1a C    24.3818  -16.6612
            22  N4y N    17.1221  -16.6504
            23  C8y C    15.9347  -15.9649
            24  C8x C    14.7223  -16.6650
            25  C8y C    14.7224  -18.0650
            26  N5x N    15.9097  -18.7504
            27  C8x C    17.1221  -18.0504
            28  O5x O    15.9346  -14.5602
            29  C8y C    13.4955  -18.7736
            30  C8y C    12.2881  -18.0766
            31  C8x C    11.0757  -18.7768
            32  C8x C    11.0759  -20.1768
            33  C8y C    12.2833  -20.8737
            34  C8x C    13.4956  -20.1736
            35  X   Cl   12.2831  -22.2596
            36  N4y N    12.2876  -16.6604
            37  C8x C    13.4410  -15.8213
            38  C8y C    12.9994  -14.4651
            39  N5x N    11.5731  -14.4659
            40  N5x N    11.1332  -15.8227
            41  X   Cl   13.8168  -13.3389
            42  X   F    18.7209   -9.6024
            43  X   F    20.5033   -7.9724
BOND        48
            1     1   2 2
            2     3   4 1
            3     4   5 2
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    3  12 1
            13    4  13 1
            14   13  14 2
            15   14  15 1
            16    5  15 1
            17   15  16 1
            18    1  17 1
            19   17  18 2
            20   18  19 1
            21    6  19 2
            22   12  20 2
            23   11  21 1 #Down
            24    7  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   23  28 2
            32   25  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   33  35 1
            40   30  36 1
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   36  40 1
            46   38  41 1
            47   16  42 1
            48   16  43 1
///
ENTRY       D11803                      Drug
NAME        Cetuximab sarotalocan (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-photosensitizer conjugate
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 2166339-33-7
            PubChem: 405226669
///
ENTRY       D11804            Mixture   Drug
NAME        Aspirin and vonoprazan;
            Cabpirin (TN)
COMPONENT   Aspirin [DR:D00109], (Vonoprazan fumarate [DR:D10466] | Vonoprazan [DR:D11784])
REMARK      Therapeutic category: 3399
            Product: D11804<JP>
EFFICACY    Antithrombotic
INTERACTION  
DBLINKS     PubChem: 405226670
///
ENTRY       D11805                      Drug
NAME        Cetuximab sarotalocan sodium (genetical recombination) (JAN);
            Akalux (TN)
REMARK      Therapeutic category: 4299
            Product: D11805<JP>
EFFICACY    Antineoplastic
COMMENT     Antibody-photosensitizer conjugate
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     PubChem: 405226671
///
ENTRY       D11807                      Drug
NAME        Imeglimin hydrochloride (JAN);
            Twymeeg (TN)
FORMULA     C6H13N5. HCl
EXACT_MASS  191.0938
MOL_WEIGHT  191.6619
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
REMARK      Therapeutic category: 3969
            ATC code: A10BX15
            Product: D11807<JP>
EFFICACY    Antidiabetic
INTERACTION  
DBLINKS     PubChem: 405226672
ATOM        12
            1   N2x N    12.3900  -16.1000
            2   C2y C    12.3900  -17.5000
            3   N1x N    13.6024  -18.2000
            4   C2y C    14.8149  -17.5000
            5   N2x N    14.8149  -16.1000
            6   C1y C    13.6024  -15.4000
            7   C1a C    13.6024  -14.0002
            8   N1a N    11.1776  -18.2000
            9   N1c N    16.0460  -18.2110
            10  C1a C    17.2512  -17.5153
            11  C1a C    16.0457  -19.5999
            12  X   Cl   18.2000  -14.8400
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11    9  11 1
///
ENTRY       D11808                      Drug
NAME        Ferric derisomaltose (JAN);
            Monoferric (TN);
            Monover (TN)
FORMULA     (C6H11O5[C6H10O5]aC6H13O5)y. xFe
CLASS       Blood modifier agent
             DG01694  Iron preparation
REMARK      Therapeutic category: 3222
            Product: D11808<JP/US>
EFFICACY    Anti-anemic, Hematinic, Supplement (iron)
INTERACTION  
DBLINKS     CAS: 1345510-43-1
            PubChem: 405226673
///
ENTRY       D11809                      Drug
NAME        Omecamtiv mecarbil hydrochloride hydrate (JAN)
FORMULA     C20H24FN5O3. 2HCl. H2O
EXACT_MASS  491.1502
MOL_WEIGHT  492.3718
REMARK      Chemical structure group: DG03108
EFFICACY    Cardiotonic, Myosin activator
DBLINKS     PubChem: 405226674
ATOM        32
            1   C8y C    27.0085  -16.8745
            2   C8x C    27.0085  -15.4209
            3   C8x C    25.8318  -14.7287
            4   C8y C    24.5858  -15.4209
            5   C8x C    24.5858  -16.8745
            6   N5x N    25.8318  -17.5667
            7   N1b N    23.4091  -14.7287
            8   C5a C    22.2323  -15.4209
            9   N1b N    20.9864  -14.7287
            10  O5a O    22.2323  -16.8745
            11  C8y C    19.8096  -15.4209
            12  C8y C    18.6329  -14.7287
            13  C8y C    17.3869  -15.4209
            14  C8x C    17.3869  -16.8745
            15  C8x C    18.5637  -17.5667
            16  C8x C    19.8096  -16.8745
            17  X   F    18.6329  -13.3443
            18  C1a C    28.1853  -17.5667
            19  C1b C    16.2102  -14.7287
            20  N1y N    15.0334  -15.4209
            21  C1x C    13.8567  -14.7287
            22  C1x C    12.6107  -15.4209
            23  N1y N    12.6107  -16.8745
            24  C1x C    13.7875  -17.5667
            25  C1x C    15.0334  -16.8745
            26  C7a C    11.4340  -17.5667
            27  O7a O    10.2572  -16.8745
            28  O6a O    11.4340  -18.9511
            29  C1a C     9.0805  -17.5667
            30  O0  O    21.1400  -19.8100
            31  X   Cl   17.0100  -20.7900
            32  X   Cl   17.0100  -19.1800
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   12  17 1
            19    1  18 1
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   23  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
///
ENTRY       D11810                      Drug
NAME        Fitusiran sodium (JAN)
FORMULA     C520H636F21N175O309P43S6.43Na
EXACT_MASS  17185.174
MOL_WEIGHT  17193.3893
EFFICACY    Anthithrombin production inhibitor
COMMENT     RNA interference (RNAi) drug
TARGET      SERPINC1 (AT3) [HSA:462] [KO:K03911]
DBLINKS     PubChem: 405226675
///
ENTRY       D11811                      Drug
NAME        Tofersen (JAN/USAN/INN);
            BIIB067
FORMULA     C230H317N72O123P19S15
EXACT_MASS  7123.1589
MOL_WEIGHT  7127.8631
SEQUENCE    caggatacat ttctacagcu
  TYPE      Nucleotide
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of amyotrophic lateral sclerosis
TARGET      SOD1 [HSA:6647] [KO:K04565] (mRNA)
DBLINKS     CAS: 2088232-70-4
            PubChem: 405226676
///
ENTRY       D11812                      Drug
NAME        Pabinafusp alfa (genetical recombination) (JAN);
            Pabinafusp alfa (INN);
            Izcargo (TN)
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLKI SCKGSGYSFT NYWLGWVRQM PGKGLEWMGD IYPGGDYPTY
            SEKFKVQVTI SADKSISTAY LQWSSLKASD TAMYYCARSG NYDEVAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGKGS SETQANSTTD ALNVLLIIVD DLRPSLGCYG
            DKLVRSPNID QLASHSLLFQ NAFAQQAVCA PSRVSFLTGR RPDTTRLYDF NSYWRVHAGN
            FSTIPQYFKE NGYVTMSVGK VFHPGISSNH TDDSPYSWSF PPYHPSSEKY ENTKTCRGPD
            GELHANLLCP VDVLDVPEGT LPDKQSTEQA IQLLEKMKTS ASPFFLAVGY HKPHIPFRYP
            KEFQKLYPLE NITLAPDPEV PDGLPPVAYN PWMDIRQRED VQALNISVPY GPIPVDFQRK
            IRQSYFASVS YLDTQVGRLL SALDDLQLAN STIIAFTSDH GWALGEHGEW AKYSNFDVAT
            HVPLIFYVPG RTASLPEAGE KLFPYLDPFD SASQLMEPGR QSMDLVELVS LFPTLAGLAG
            LQVPPRCPVP SFHVELCREG KNLLKHFRFR DLEEDPYLPG NPRELIAYSQ YPRPSDIPQW
            NSDKPSLKDI KIMGYSIRTI DYRYTVWVGF NPDEFLANFS DIHAGELYFV DSDPLQDHNM
            YNDSQGGDLF QLLMP
            (Light chain)
            DIVMTQTPLS LSVTPGQPAS ISCRSSQSLV HSNGNTYLHW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCSQSTHVP WTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L219, H227-H'227, H230-H'230, H262-H322, H368-H426, H596-H609, H847-H857, H'22-H'96, H'145-H'201, H'221-L'219, H'262-H'322, H'368-H'426, H'596-H'609, H'847-H'857, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
REMARK      Therapeutic category: 3959
            Product: D11812<JP>
EFFICACY    Fusion protein
COMMENT     fusion protein/ antibody
TARGET      IDS [HSA:3423] [KO:K01136]
            TFRC (CD71) [HSA:7037] [KO:K06503]
DBLINKS     CAS: 2140211-48-7
            PubChem: 405226677
///
ENTRY       D11813                      Drug
NAME        Tisotumab (USAN)
FORMULA     C6418H9906N1710O2022S44
EXACT_MASS  144693.2598
MOL_WEIGHT  144782.43
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS NYAMSWVRQA PGKGLEWVSS ISGSGDYTYY
            TDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARSP WGYYLDSWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIQMTQSPPS LSASAGDRVT ITCRASQGIS SRLAWYQQKP EKAPKSLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YNSYPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-thromboplastin antibody
COMMENT     Monoclonal antibody
TARGET      F3 (CD142) [HSA:2152] [KO:K03901]
DBLINKS     CAS: 1418628-81-5
            PubChem: 405226678
///
ENTRY       D11814                      Drug
NAME        Tisotumab vedotin (USAN/INN);
            Tisotumab vedotin (genetical recombination) (JAN);
            Tisotumab vedotin-tftv;
            Tivdak (TN)
FORMULA     C6418H9906N1710O2022S44.(C68H106N11O15)n
REMARK      Product: D11814<US>
EFFICACY    Antineoplastic
  DISEASE   Cervical cancer [DS:H00030]
COMMENT     Antibody-drug conjugate
TARGET      F3 (CD142) [HSA:2152] [KO:K03901]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 1418731-10-8
            PubChem: 405226679
///
ENTRY       D11815                      Drug
NAME        Belumosudil (USAN)
FORMULA     C26H24N6O2
EXACT_MASS  452.1961
MOL_WEIGHT  452.5078
REMARK      ATC code: L04AA48
            Chemical structure group: DG03109
            Product (DG03109): D11816<US>
EFFICACY    Autoimmune disease treatment, Rho-associated kinase inhibitor
COMMENT     Treatment of autoimmune diseases
TARGET      ROCK2 [HSA:9475] [KO:K17388]
INTERACTION  
DBLINKS     CAS: 911417-87-3
            PubChem: 405226680
ATOM        34
            1   C8y C     8.8200  -17.8500
            2   C8y C     8.8200  -19.2500
            3   C8x C    10.0324  -19.9500
            4   C8x C    11.2449  -19.2500
            5   C8y C    11.2449  -17.8500
            6   C8x C    10.0324  -17.1500
            7   C8x C     7.4885  -17.4174
            8   N5x N     6.6656  -18.5500
            9   N4x N     7.4885  -19.6826
            10  N1b N    12.4760  -17.1390
            11  C8y C    12.4757  -15.7501
            12  C8y C    13.6762  -15.0566
            13  C8y C    13.6759  -13.6566
            14  C8x C    12.4633  -12.9569
            15  C8x C    11.2628  -13.6504
            16  C8x C    11.2631  -15.0504
            17  C8x C    14.8888  -15.7563
            18  N5x N    16.1011  -15.0560
            19  C8y C    16.1007  -13.6560
            20  N5x N    14.8881  -12.9563
            21  C8y C    17.3150  -12.9545
            22  C8x C    18.5068  -13.6424
            23  C8y C    19.7191  -12.9422
            24  C8x C    19.7190  -11.5422
            25  C8x C    18.5272  -10.8544
            26  C8x C    17.3149  -11.5545
            27  O2a O    20.9507  -13.6531
            28  C1b C    22.1487  -12.9610
            29  C5a C    23.3349  -13.6457
            30  N1b N    24.5266  -12.9573
            31  O5a O    23.3352  -15.0498
            32  C1c C    25.7160  -13.6438
            33  C1a C    26.9061  -12.9563
            34  C1a C    25.7164  -15.0498
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   13  20 1
            24   19  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   23  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   29  31 2
            36   30  32 1
            37   32  33 1
            38   32  34 1
///
ENTRY       D11816                      Drug
NAME        Belumosudil mesylate (USAN);
            Rezurock (TN)
FORMULA     C26H24N6O2. CH4SO3
EXACT_MASS  548.1842
MOL_WEIGHT  548.6134
REMARK      ATC code: L04AA48
            Chemical structure group: DG03109
            Product (DG03109): D11816<US>
EFFICACY    Autoimmune disease treatment, Rho-associated kinase inhibitor
  DISEASE   Chronic graft-versus-host disease [DS:H00084]
TARGET      ROCK2 [HSA:9475] [KO:K17388]
INTERACTION  
DBLINKS     PubChem: 405226681
ATOM        39
            1   C8y C    10.6314  -18.6050
            2   C8y C    10.6314  -20.0039
            3   C8x C    11.8904  -20.7033
            4   C8x C    13.0795  -20.0039
            5   C8y C    13.0795  -18.6050
            6   C8x C    11.8904  -17.9056
            7   C8x C     9.3025  -18.1853
            8   N5x N     8.4632  -19.3044
            9   N4x N     9.3025  -20.4235
            10  N1b N    14.3384  -17.9056
            11  C8y C    14.3384  -16.5067
            12  C8y C    15.5275  -15.8073
            13  C8y C    15.5275  -14.4084
            14  C8x C    14.3384  -13.7089
            15  C8x C    13.0795  -14.4084
            16  C8x C    13.0795  -15.8073
            17  C8x C    16.7165  -16.5067
            18  N5x N    17.9755  -15.8073
            19  C8y C    17.9755  -14.4084
            20  N5x N    16.7165  -13.7089
            21  C8y C    19.1645  -13.7089
            22  C8x C    20.3536  -14.3384
            23  C8y C    21.6126  -13.6390
            24  C8x C    21.6126  -12.2401
            25  C8x C    20.3536  -11.6106
            26  C8x C    19.1645  -12.3101
            27  O2a O    22.8016  -14.4084
            28  C1b C    23.9907  -13.7089
            29  C5a C    25.1797  -14.4084
            30  N1b N    26.3687  -13.7089
            31  O5a O    25.1797  -15.8073
            32  C1c C    27.5578  -14.3384
            33  C1a C    28.7468  -13.7089
            34  C1a C    27.5578  -15.8073
            35  S4a S    24.2200  -20.1600
            36  O1d O    24.2200  -18.7600
            37  O1d O    24.2200  -21.5600
            38  C1a C    22.8200  -20.1600
            39  O1d O    25.6200  -20.1600
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   13  20 1
            24   19  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   23  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   29  31 2
            36   30  32 1
            37   32  33 1
            38   32  34 1
            39   35  36 2
            40   35  37 2
            41   35  38 1
            42   35  39 1
///
ENTRY       D11817                      Drug
NAME        Deucravacitinib (JAN/USAN);
            Sotyktu (TN)
FORMULA     C20H22N8O3
EXACT_MASS  425.2003
MOL_WEIGHT  422.4405
REMARK      ATC code: L04AA56
EFFICACY    Anti-inflammatory, Tyrosine kinase 2 inhibitor
  DISEASE   Plaque psoriasis [DS:H01656]
COMMENT     Treatment of inflammatory conditions
TARGET      TYK2 [HSA:7297] [KO:K11219]
INTERACTION  
DBLINKS     PubChem: 405226682
ATOM        31
            1   N5x N     9.2400  -14.2100
            2   N5x N     9.2400  -15.6100
            3   C8y C    10.4300  -16.3100
            4   C8x C    11.6900  -15.6100
            5   C8y C    11.6900  -14.2100
            6   C8y C    10.4300  -13.5100
            7   C5a C    10.4300  -12.1100
            8   N1b N     9.2400  -11.4100
            9   O5a O    11.6200  -11.4100
            10  C1a C     8.0500  -12.1100
            11  N1b N    12.8800  -13.5100
            12  C8y C    14.0700  -14.2100
            13  N1b N    10.4300  -17.7100
            14  C5a C     9.2400  -18.4100
            15  C1y C     8.0500  -17.7100
            16  O5a O     9.2400  -19.8100
            17  C1x C     6.6500  -17.7100
            18  C1x C     7.3500  -16.5200
            19  C8x C    14.0586  -15.6100
            20  C8x C    15.2653  -16.3198
            21  C8x C    16.5534  -15.6297
            22  C8y C    16.4948  -14.2297
            23  C8y C    15.2881  -13.5199
            24  C8y C    17.7225  -13.4931
            25  O2a O    15.2297  -12.1106
            26  C1a C    16.4339  -11.3471
            27  N5x N    18.8626  -14.3047
            28  N4y N    19.9828  -13.4734
            29  C8x C    19.5384  -12.1511
            30  N5x N    18.1435  -12.1652
            31  C1a C    21.2792  -13.8795
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    5  11 1
            12   11  12 1
            13    3  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  15 1
            18   15  18 1
            19   18  17 1
            20   12  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   22  24 1
            27   23  25 1
            28   25  26 1
            29   24  27 2
            30   27  28 1
            31   28  29 1
            32   29  30 2
            33   24  30 1
            34   28  31 1
///
ENTRY       D11818                      Drug
NAME        Ethyl butylacetylaminopropionate (JAN)
FORMULA     C11H21NO3
EXACT_MASS  215.1521
MOL_WEIGHT  215.2893
REMARK      Same as: C18830
EFFICACY    Pesticide
DBLINKS     CAS: 52304-36-6
            PubChem: 405226683
ATOM        15
            1   C1a C    12.5624  -16.1416
            2   C1b C    13.7555  -16.8434
            3   C1b C    15.0187  -16.1416
            4   C1b C    16.2118  -16.8434
            5   N1c N    17.4048  -16.1416
            6   C1b C    18.6681  -16.8434
            7   C1b C    19.8611  -16.1416
            8   C7a C    21.0542  -16.8434
            9   O7a O    22.3174  -16.1416
            10  C1b C    23.5105  -16.8434
            11  C1a C    24.7036  -16.1416
            12  C5a C    17.4048  -14.7380
            13  O5a O    16.2118  -14.0362
            14  C1a C    18.5979  -14.0362
            15  O6a O    21.0542  -18.2470
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    5  12 1
            12   12  13 2
            13   12  14 1
            14    8  15 2
///
ENTRY       D11819                      Drug
NAME        Adriforant (USAN/INN)
FORMULA     C13H22N6
EXACT_MASS  262.1906
MOL_WEIGHT  262.354
EFFICACY    Antipsoriatic
COMMENT     Treatment of psoriasis and atopic dermatitis
TARGET      HRH4 [HSA:59340] [KO:K04152]
DBLINKS     CAS: 943057-12-3
            PubChem: 405226684
ATOM        19
            1   N5x N    13.0900  -18.4800
            2   C8y C    13.0900  -17.0800
            3   C8x C    14.2800  -16.3800
            4   C8y C    15.5400  -17.0800
            5   N5x N    15.5400  -18.4800
            6   C8y C    14.2800  -19.1800
            7   N1a N    14.2800  -20.5800
            8   N1b N    16.7300  -16.3800
            9   C1b C    17.9200  -17.0800
            10  C1y C    19.1100  -16.3800
            11  N1y N    11.9000  -16.3800
            12  C1x C    10.6400  -16.9400
            13  C1x C     9.6600  -15.8900
            14  C1y C    10.3600  -14.7000
            15  C1x C    11.7600  -14.9800
            16  N1b N     9.8000  -13.4400
            17  C1a C     8.4000  -13.3000
            18  C1x C    20.5100  -16.3800
            19  C1x C    19.8100  -15.1900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   14  16 1
            18   16  17 1
            19   10  18 1
            20   18  19 1
            21   19  10 1
///
ENTRY       D11820                      Drug
NAME        Balstilimab (USAN/INN)
FORMULA     C6336H9764N1704O1990S44
EXACT_MASS  142970.2929
MOL_WEIGHT  143058.4042
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV IWYDGSNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCASNG DHWGQGTLVT VSSASTKGPS
            VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL QSSGLYSLSS
            VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG PSVFLFPPKP
            KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN STYRVVSVLT
            VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE MTKNQVSLTC
            LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW QEGNVFSCSV
            MHEALHNHYT QKSLSLSLGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASQSVS SNLAWYQQKP GQAPRLLIYG ASTRATGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ YNNWPRTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide brige: H22-H96, H127-L214, H140-H196, H219-H'219, H222-H'222, H254-H314, H360-H418, H'22-H'96, H'127-L'214, H'140-H'196, H'254-H'314, H'360-H'418, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2148321-77-9
            PubChem: 405226685
///
ENTRY       D11821                      Drug
NAME        Nogapendekin alfa (USAN/INN)
FORMULA     C558H888N142O185S7
EXACT_MASS  12762.2488
MOL_WEIGHT  12770.3167
SEQUENCE    NWVNVISDLK KIEDLIQSMH IDATLYTESD VHPSCKVTAM KCFLLELQVI SLESGDASIH
            DTVENLIILA NDSLSSNGNV TESGCKECEE LEEKNIKEFL QSFVHIVQMF INTS
            (Disulfide brige: 35-85, 42-88)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Interleukin 15 (IL15) [HSA:3600] [KO:K05433]
DBLINKS     PubChem: 405226686
///
ENTRY       D11822                      Drug
NAME        Mevidalen hydroxybenzoate (USAN)
FORMULA     C24H29Cl2NO3. C7H6O3
EXACT_MASS  587.1841
MOL_WEIGHT  588.5187
REMARK      Chemical structure group: DG03111
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Dopamine receptor agonist
COMMENT     Treatment of Parkinson's disease and Alzheimer's disease
TARGET      DRD1 [HSA:1812] [KO:K04144]
DBLINKS     PubChem: 405226687
ATOM        40
            1   C8x C     9.0300  -17.2200
            2   C8x C     9.0300  -18.6200
            3   C8x C    10.2424  -19.3200
            4   C8y C    11.4549  -18.6200
            5   C8y C    11.4549  -17.2200
            6   C8y C    10.2424  -16.5200
            7   C1b C    10.2424  -15.1202
            8   C1b C     9.0132  -14.4104
            9   C1d C     7.8093  -15.1054
            10  O1a O     6.5968  -15.8054
            11  C1a C     7.1093  -13.8930
            12  C1a C     8.5093  -16.3179
            13  C1y C    12.6673  -19.3200
            14  N1y N    13.8798  -18.6200
            15  C1y C    13.8798  -17.2200
            16  C1x C    12.6673  -16.5200
            17  C1b C    15.0773  -16.5285
            18  O1a O    16.2656  -17.2145
            19  C5a C    15.0773  -19.3115
            20  O5a O    16.2656  -18.6255
            21  C1b C    15.0774  -20.7197
            22  C8y C    16.2693  -21.4080
            23  C8y C    16.2694  -22.8197
            24  C8x C    17.4819  -23.5196
            25  C8x C    18.6943  -22.8195
            26  C8x C    18.6941  -21.4078
            27  C8y C    17.4817  -20.7079
            28  C1a C    12.6673  -20.7200
            29  X   Cl   15.0350  -23.5328
            30  X   Cl   17.4817  -19.3201
            31  C8x C    20.1600  -17.6400
            32  C8x C    20.1600  -19.0400
            33  C8y C    21.3724  -19.7400
            34  C8x C    22.5849  -19.0400
            35  C8x C    22.5849  -17.6400
            36  C8y C    21.3724  -16.9400
            37  O1a O    21.3724  -21.1398
            38  C6a C    21.3724  -15.5402
            39  O6a O    20.1432  -14.8303
            40  O6a O    22.5680  -14.8498
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    5  16 1
            18   15  17 1 #Down
            19   17  18 1
            20   14  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   13  28 1 #Up
            31   23  29 1
            32   27  30 1
            33   31  32 2
            34   32  33 1
            35   33  34 2
            36   34  35 1
            37   35  36 2
            38   31  36 1
            39   33  37 1
            40   36  38 1
            41   38  39 1
            42   38  40 2
///
ENTRY       D11823                      Drug
NAME        Zalifrelimab (USAN/INN)
FORMULA     C6402H9918N1714O1998S46
EXACT_MASS  144249.4322
MOL_WEIGHT  144338.5253
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS SYSMNWVRQA PGKGLEWVSS ISSSSSYIYY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARVG LMGPFDIWGQ GTMVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS RYLGWYQQKP GQAPRLLIYG ASTRATGIPD
            RFSGSGSGTD FTLTITRLEP EDFAVYYCQQ YGSSPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-L'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-CTLA4 antibody
COMMENT     Monoclonal antibody
TARGET      CTLA4 (CD152) [HSA:1493] [KO:K06538]
DBLINKS     CAS: 2148321-69-9
            PubChem: 405226688
///
ENTRY       D11824                      Drug
NAME        Danicamtiv (USAN/INN)
FORMULA     C16H20F3N5O4S
EXACT_MASS  435.1188
MOL_WEIGHT  435.4213
EFFICACY    Cardiotonic
COMMENT     Treatment of heart failure
DBLINKS     CAS: 1970972-74-7
            PubChem: 405226689
ATOM        29
            1   C1x C    22.4000  -15.7500
            2   N1y N    22.4000  -17.1500
            3   C1x C    21.2100  -17.8500
            4   C1x C    19.9500  -17.1500
            5   C1y C    19.9500  -15.7500
            6   C1x C    21.2100  -15.0500
            7   C5a C    23.5900  -17.8500
            8   O5a O    24.7800  -17.1500
            9   N1b N    23.5900  -19.2500
            10  C8y C    24.7800  -19.9500
            11  N5x N    26.0400  -19.3900
            12  O2x O    26.9500  -20.3700
            13  C8x C    26.3200  -21.5600
            14  C8x C    24.9200  -21.2800
            15  C1d C    18.7600  -15.0500
            16  S4a S    17.5700  -15.7500
            17  C8y C    16.3800  -15.0500
            18  C8x C    15.1200  -15.6100
            19  N4y N    14.2100  -14.5600
            20  N5x N    14.8400  -13.3700
            21  C8y C    16.2400  -13.6500
            22  C1c C    17.2900  -12.7400
            23  X   F    18.6200  -13.1600
            24  X   F    17.0100  -11.3400
            25  C1a C    12.8100  -14.7000
            26  O3c O    18.3400  -16.9400
            27  O3c O    16.8000  -17.0100
            28  X   F    19.9500  -14.3500
            29  C1a C    18.0600  -13.8600
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 2
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   10  14 1
            16    5  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   19  25 1
            28   16  26 2
            29   16  27 2
            30   15  28 1 #Up
            31   15  29 1 #Down
///
ENTRY       D11825                      Drug
NAME        Sibofimloc (USAN/INN)
FORMULA     C35H39NO11
EXACT_MASS  649.2523
MOL_WEIGHT  649.6843
EFFICACY    Anti-inflammatory
COMMENT     Treatment of Crohn's disease
TARGET      fimH [KO:K07350]
DBLINKS     CAS: 1616113-45-1
            PubChem: 405226690
ATOM        47
            1   C8y C    15.6800  -19.6700
            2   C8y C    16.1000  -21.0000
            3   C8y C    17.5000  -21.0000
            4   C8y C    17.9200  -19.6700
            5   C1z C    16.8000  -18.8300
            6   C8x C    18.4800  -22.0500
            7   C8x C    19.8100  -21.7000
            8   C8y C    20.2300  -20.3700
            9   C8x C    19.3200  -19.3200
            10  C8x C    14.2800  -19.4600
            11  C8y C    13.3700  -20.5100
            12  C8x C    13.8600  -21.8400
            13  C8x C    15.1900  -22.0500
            14  C1x C    15.6100  -16.7300
            15  C1x C    15.6100  -18.1300
            16  C1x C    18.0600  -18.1300
            17  C1x C    18.0600  -16.7300
            18  N1y N    16.8000  -16.0300
            19  C5a C    16.7828  -14.6301
            20  O5a O    15.5749  -13.9524
            21  C1a C    17.9992  -13.9076
            22  C3b C    21.6009  -20.0862
            23  C3b C    11.9928  -20.2586
            24  C3b C    22.9532  -19.7239
            25  C3b C    10.6405  -19.8963
            26  C1y C    24.3055  -19.3615
            27  C1y C     9.2882  -19.5339
            28  C1y C    25.3018  -20.3576
            29  C1y C    26.6541  -19.9950
            30  C1y C    27.0162  -18.6427
            31  C1y C    26.0199  -17.6467
            32  O2x O    24.6677  -18.0092
            33  O2x O     8.9264  -18.1836
            34  C1y C     7.5741  -17.8212
            35  C1y C     6.5841  -18.8111
            36  C1y C     6.9459  -20.1615
            37  C1y C     8.2982  -20.5238
            38  C1b C     7.2177  -16.4925
            39  O1a O     5.9488  -21.1586
            40  O1a O     8.6592  -21.8707
            41  O1a O    28.3776  -18.2779
            42  O1a O     5.2328  -18.4490
            43  O1a O    24.9349  -21.7293
            44  O1a O    27.6647  -21.0052
            45  C1b C    26.3849  -16.2832
            46  O1a O     5.8653  -16.1304
            47  O1a O    27.7349  -15.9211
BOND        52
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    4   9 1
            11    1  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15    2  13 1
            16   14  15 1
            17   15   5 1
            18    5  16 1
            19   16  17 1
            20   17  18 1
            21   14  18 1
            22   18  19 1
            23   19  20 2
            24   19  21 1
            25    8  22 1
            26   11  23 1
            27   22  24 3
            28   23  25 3
            29   26  24 1 #Up
            30   27  25 1 #Down
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   26  32 1
            37   27  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   27  37 1
            43   34  38 1 #Up
            44   36  39 1 #Up
            45   37  40 1 #Up
            46   30  41 1 #Up
            47   35  42 1 #Down
            48   28  43 1 #Down
            49   29  44 1 #Down
            50   31  45 1 #Down
            51   38  46 1
            52   45  47 1
///
ENTRY       D11826                      Drug
NAME        Mevidalen (USAN)
FORMULA     C24H29Cl2NO3
EXACT_MASS  449.1524
MOL_WEIGHT  450.398
REMARK      Chemical structure group: DG03111
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Dopamine receptor agonist
COMMENT     Treatment of Parkinson's disease and Alzheimer's disease
TARGET      DRD1 [HSA:1812] [KO:K04144]
DBLINKS     PubChem: 405226691
            PDB-CCD: G4C
ATOM        30
            1   C8x C    15.0543  -14.6357
            2   C8x C    15.0543  -16.0372
            3   C8x C    16.2455  -16.7379
            4   C8y C    17.5068  -16.0372
            5   C8y C    17.5068  -14.6357
            6   C8y C    16.2455  -13.9350
            7   C1b C    16.2455  -12.5336
            8   C1b C    15.0543  -11.8329
            9   C1d C    13.8631  -12.5336
            10  O1a O    12.6018  -13.2343
            11  C1a C    13.1624  -11.3424
            12  C1a C    14.5638  -13.7248
            13  C1y C    18.6980  -16.7379
            14  N1y N    19.8893  -16.0372
            15  C1y C    19.8893  -14.6357
            16  C1x C    18.6980  -13.9350
            17  C1b C    21.1506  -13.9350
            18  O1a O    22.3418  -14.6357
            19  C5a C    21.1506  -16.7379
            20  O5a O    22.3418  -16.0372
            21  C1b C    21.1506  -18.1393
            22  C8y C    22.3418  -18.8401
            23  C8y C    22.3418  -20.2415
            24  C8x C    23.5330  -20.9422
            25  C8x C    24.7242  -20.2415
            26  C8x C    24.7242  -18.8401
            27  C8y C    23.5330  -18.1393
            28  C1a C    18.6980  -18.1393
            29  X   Cl   21.0805  -21.0123
            30  X   Cl   23.5330  -16.7379
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    4  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    5  16 1
            18   15  17 1 #Down
            19   17  18 1
            20   14  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   13  28 1 #Up
            31   23  29 1
            32   27  30 1
///
ENTRY       D11827                      Drug
NAME        Retifanlimab (USAN)
FORMULA     C6456H9934N1702O2032S46
EXACT_MASS  145289.3476
MOL_WEIGHT  145379.1294
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYSFT SYWMNWVRQA PGQGLEWIGV IHPSDSETWL
            DQKFKDRVTI TVDKSTSTAY MELSSLRSED TAVYYCAREH YGTSPFAYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTKTY TCNVDHKPSN TKVDKRVESK YGPPCPPCPA PEFLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQKSL SLSLG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRASESVD NYGMSFMNWF QQKPGQPPKL LIHAASNQGS
            GVPSRFSGSG SGTDFTLTIS SLEPEDFAVY FCQQSKEVPY TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H133-L218, H146-H202, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'133-L'218, H'146-H'202, H'260-H'320, H'366-H'424, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      ATC code: L01FF10
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
INTERACTION  
DBLINKS     PubChem: 405226692
///
ENTRY       D11828                      Drug
NAME        Clervonafusp alfa (USAN/INN)
FORMULA     C6586H10059N1759O1975S46
EXACT_MASS  146861.7908
MOL_WEIGHT  146952.929
SEQUENCE    (Heavy chain)
            EVQLQESGGG VVQPGGSLRL SCAASGFTFS NYGMHWIRQA PGKGLEWVSY ISSGSSTIYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRSED TAVYYCARRG LLLDYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTGGSGGG SGGGSGGDAQ
            AHPGRPRAVP TQCDVPPNSR FDCAPDKAIT QEQCEARGCC YIPAKQGLQG AQMGQPWCFF
            PPSYPSYKLE NLSSSEMGYT ATLTRTTPTF FPKDILTLRL DVMMETENRL HFTIKDPANR
            RYEVPLETPH VHSRAPSPLY SVEFSEEPFG VIVRRQLDGR VLLNTTVAPL FFADQFLQLS
            TSLPSQYITG LAEHLSPLML STSWTRITLW NRDLAPTPGA NLYGSHPFYL ALEDGGSAHG
            VFLLNSNAMD VVLQPSPALS WRSTGGILDV YIFLGPEPKS VVQQYLDVVG YPFMPPYWGL
            GFHLCRWGYS STAITRQVVE NMTRAHFPLD VQWNDLDYMD SRRDFTFNKD GFRDFPAMVQ
            ELHQGGRRYM MIVDPAISSS GPAGSYRPYD EGLRRGVFIT NETGQPLIGK VWPGSTAFPD
            FTNPTALAWW EDMVAEFHDQ VPFDGMWIDM NEPSNFIRGS EDGCPNNELE NPPYVPGVVG
            GTLQAATICA SSHQFLSTHY NLHNLYGLTE AIASHRALVK ARGTRPFVIS RSTFAGHGRY
            AGHWTGDVWS SWEQLASSVP EILQFNLLGV PLVGADVCGF LGNTSEELCV RWTQLGAFYP
            FMRNHNSLLS LPQEPYSFSE PAQQAMRKAL TLRYALLPHL YTLFHQAHVA GETVARPLFL
            EFPKDSSTWT VDHQLLWGEA LLITPVLQAG KAEVTGYFPL GTWYDLQTVP VEALGSLPPP
            PAAPREPAIH SEGQWVTLPA PLDTINVHLR AGYIIPLQGP GLTTTESRQQ PMALAVALTK
            GGEARGELFW DDGESLEVLE RGAYTQVIFL ARNNTIVNEL VRVTSEGAGL QLQKVTVLGV
            ATAPQQVLSN GVPVSNFTYS PDTKVLDICV SLLMGEQFLV SWC
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ISCRASKSVS TSSYSYMHWY QQKPEKAPKL LIKYASYLQS
            GVPSRFSGSG SGTDFTLTIS SLQPEDVATY YCQHSREFPW TFGAGTKLEL KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L218, H253-H280, H263-H279, H274-H298, H704-H729, H818-H829, H1109-H1123, L23-L92, L138-L198)
  TYPE      Peptide
EFFICACY    Methabolic disease therapeutic agent
COMMENT     Fusion protein (ENT2 - alpha-glucosidase)
            Treatment of Pompe disease
TARGET      GAA [HSA:2548] [KO:K12316]
DBLINKS     CAS: 2145123-44-8
            PubChem: 405226693
///
ENTRY       D11829                      Drug
NAME        Fluoroestradiol F18;
            Cerianna (TN)
FORMULA     C18H23FO2
EXACT_MASS  289.1707
MOL_WEIGHT  290.3724
REMARK      ATC code: V09IX11
            Product: D11829<US>
EFFICACY    Diagnostic
TARGET      NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
DBLINKS     CAS: 94153-53-4
ATOM        21
            1   C8x C    14.5073  -17.2397
            2   C8y C    14.5073  -18.5712
            3   C8x C    15.6986  -19.2720
            4   C8y C    16.8900  -18.5712
            5   C8y C    16.8900  -17.2397
            6   C8x C    15.6986  -16.5389
            7   C1x C    18.0813  -19.2720
            8   C1x C    19.2027  -18.5712
            9   C1y C    19.2027  -17.2397
            10  C1y C    18.0813  -16.5389
            11  C1y C    20.3940  -16.5389
            12  C1z C    20.3940  -15.2073
            13  C1x C    19.2027  -14.5065
            14  C1x C    18.0813  -15.2073
            15  C1x C    22.7767  -16.5389
            16  C1y C    22.7767  -15.2073
            17  C1y C    21.5854  -14.5065
            18  O1a O    21.5854  -13.1049
            19  O1a O    13.3160  -19.2720
            20  C1a C    20.3940  -13.8057
            21  X   F    23.9827  -14.5174
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22    2  19 1
            23   12  20 1 #Up
            24   16  21 1 #Down
///
ENTRY       D11830                      Drug
NAME        Ralmitaront (USAN/INN)
FORMULA     C17H22N4O2
EXACT_MASS  314.1743
MOL_WEIGHT  314.3822
EFFICACY    Antipsychotic
COMMENT     Treatment of schizophrenia
DBLINKS     CAS: 2133417-13-5
ATOM        23
            1   O2x O    21.5600  -11.3400
            2   C1y C    21.5600  -12.7400
            3   C1x C    22.7724  -13.4400
            4   N1x N    23.9849  -12.7400
            5   C1x C    23.9849  -11.3400
            6   C1x C    22.7724  -10.6400
            7   C8y C    20.3476  -13.4400
            8   C8x C    19.1521  -12.7496
            9   C8x C    17.9396  -13.4495
            10  C8y C    17.9394  -14.8495
            11  C8x C    19.1349  -15.5399
            12  C8x C    20.3474  -14.8400
            13  N1b N    16.7166  -15.5554
            14  C5a C    16.7167  -16.9399
            15  O5a O    17.9392  -17.6456
            16  C8y C    15.5143  -17.6343
            17  N5x N    14.2066  -17.2134
            18  N4x N    13.3997  -18.3258
            19  C8y C    14.2083  -19.4369
            20  C8y C    15.5149  -19.0113
            21  C1a C    16.6782  -19.8551
            22  C1b C    13.7700  -20.7890
            23  C1a C    12.4197  -21.0771
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1 #Down
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   20  21 1
            24   19  22 1
            25   22  23 1
///
ENTRY       D11831                      Drug
NAME        Aticaprant (USAN/INN)
FORMULA     C26H27FN2O2
EXACT_MASS  418.2057
MOL_WEIGHT  418.5032
CLASS       Neuropsychiatric agent
             DG01564  Opioid receptor agonist
              DG01562  kappa-Opioid receptor agonist
EFFICACY    Antidepressant, Opioid receptor antagonist
COMMENT     Treatment of major depressive disorder
TARGET      OPRK1 [HSA:4986] [KO:K04214]
DBLINKS     CAS: 1174130-61-0
ATOM        31
            1   C8y C    18.4800  -16.4500
            2   C8y C    18.4800  -17.8500
            3   C8x C    19.6700  -18.5500
            4   C8y C    20.9300  -17.8500
            5   C8x C    20.9300  -16.4500
            6   C8x C    19.6700  -15.7500
            7   O2a O    17.2900  -15.7500
            8   C8y C    16.1000  -16.4500
            9   C8x C    14.9100  -15.7500
            10  C8x C    13.6500  -16.4500
            11  C8y C    13.6500  -17.8500
            12  C8x C    14.8400  -18.5500
            13  C8x C    16.1000  -17.8500
            14  C1b C    12.4600  -18.5500
            15  N1y N    11.2700  -17.8500
            16  C8x C     8.9600  -20.7900
            17  C8y C     8.9600  -22.1900
            18  C8x C    10.1500  -22.8900
            19  C8y C    11.4100  -22.1900
            20  C8x C    11.4100  -20.7900
            21  C8y C    10.1500  -20.0900
            22  C1y C    10.1500  -18.6900
            23  C1x C    10.8500  -16.5900
            24  C1x C     9.4500  -16.5900
            25  C1x C     9.0300  -17.8500
            26  C1a C    12.6166  -22.9000
            27  C1a C     7.7447  -22.8851
            28  C5a C    22.1366  -18.5600
            29  N1a N    23.3463  -17.8747
            30  O5a O    22.1251  -19.9500
            31  X   F    17.2647  -18.5451
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   22  21 1 #Down
            24   22  15 1
            25   15  23 1
            26   23  24 1
            27   24  25 1
            28   22  25 1
            29   19  26 1
            30   17  27 1
            31    4  28 1
            32   28  29 1
            33   28  30 2
            34    2  31 1
///
ENTRY       D11832                      Drug
NAME        Astegolimab (USAN/INN)
FORMULA     C6424H9878N1694O2030S52
EXACT_MASS  144896.7274
MOL_WEIGHT  144986.6799
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLKI SCKGSGYSFT NYWIGWVRQM PGKGLEWMGI IYPGNSDTRF
            SPSFQGQVTI SADKSITTAY LQWSSLKASD TAMYYCARHG TSSDYYGLDV WGQGTTVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSNFGTQ TYTCNVDHKP SNTKVDKTVE RKCCVECPPC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVQFNWYVD GVEVHNAKTK PREEQFNSTF
            RVVSVLTVVH QDWLNGKEYK CKVSNKGLPA PIEKTISKTK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPMLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCQASQDIS NYLNWYQQKP GKAPKLLIYD ASNLETGVPS
            RFSGSGSGTD FTFTISSLQP EDIATYYCQQ DDNFPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H135-H'224, H148-H204, H223-L214, H224-H'135, H227-H'227, H230-H'230, H261-H321, H367-H425, H'22-H'96, H'148-H'204, H'223-L'214, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiasthmatic, Anti-interleukin 1 receptor-like1 antibody
COMMENT     Monoclonal antibody
TARGET      IL1RL1 [HSA:9173] [KO:K05171]
DBLINKS     CAS: 2173054-79-8
///
ENTRY       D11833                      Drug
NAME        Glofitamab (USAN/INN)
FORMULA     C8632H13326N2296O2701S58
EXACT_MASS  194221.9788
MOL_WEIGHT  194341.7034
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CD20 [HSA:931] [KO:K06466]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2229047-91-8
///
ENTRY       D11834                      Drug
NAME        Vorasidenib (USAN/INN)
FORMULA     C14H13ClF6N6
EXACT_MASS  414.0794
MOL_WEIGHT  414.7366
REMARK      Chemical structure group: DG03113
EFFICACY    Antineoplastic, Isocitrate dehydrogenase inhibitor
TARGET      IDH [HSA:3417 3418] [KO:K00031]
DBLINKS     CAS: 1644545-52-7
            PDB-CCD: 9UO
ATOM        27
            1   C8y C    18.6200  -16.9400
            2   N5x N    18.6200  -15.5400
            3   C8y C    19.8100  -14.8400
            4   N5x N    21.0700  -15.5400
            5   C8y C    21.0700  -16.9400
            6   N5x N    19.8100  -17.6400
            7   N1b N    22.2600  -17.6400
            8   C1c C    23.4500  -16.9400
            9   N1b N    17.4300  -17.6400
            10  C1c C    16.2400  -16.9400
            11  C1a C    15.0500  -17.6400
            12  C1d C    16.2400  -15.5400
            13  C8y C    19.8100  -13.4400
            14  N5x N    18.6200  -12.7400
            15  C8y C    18.6200  -11.3400
            16  C8x C    19.8100  -10.6400
            17  C8x C    21.0700  -11.3400
            18  C8x C    21.0700  -12.7400
            19  X   Cl   17.4300  -10.6400
            20  X   F    15.0500  -14.8400
            21  X   F    17.4300  -14.8400
            22  X   F    15.0500  -16.2400
            23  C1a C    24.6400  -17.6400
            24  C1d C    23.4500  -15.5400
            25  X   F    24.6400  -14.8400
            26  X   F    22.2600  -14.8400
            27  X   F    24.6400  -16.2400
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     1   9 1
            10    9  10 1
            11   10  11 1 #Down
            12   10  12 1
            13    3  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   15  19 1
            21   12  20 1
            22   12  21 1
            23   12  22 1
            24    8  23 1 #Up
            25    8  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
///
ENTRY       D11835                      Drug
NAME        Vorasidenib citrate (USAN)
FORMULA     (C14H13ClF6N6)2. C6H8O7. H2O
EXACT_MASS  1038.1965
MOL_WEIGHT  1039.6121
REMARK      Chemical structure group: DG03113
EFFICACY    Antineoplastic, Isocitrate dehydrogenase inhibitor
TARGET      IDH [HSA:3417 3418] [KO:K00031]
ATOM        68
            1   C8y C    17.4332  -18.9797
            2   N5x N    17.4332  -17.5738
            3   C8y C    18.6282  -16.8709
            4   N5x N    19.8935  -17.5738
            5   C8y C    19.8935  -18.9797
            6   N5x N    18.6282  -19.6826
            7   N1b N    21.0885  -19.6826
            8   C1c C    22.2835  -18.9797
            9   N1b N    16.2382  -19.6826
            10  C1c C    15.0432  -18.9797
            11  C1a C    13.8482  -19.6826
            12  C1d C    15.0432  -17.5738
            13  C8y C    18.6282  -15.4650
            14  N5x N    17.4332  -14.7620
            15  C8y C    17.4332  -13.3562
            16  C8x C    18.6282  -12.6532
            17  C8x C    19.8935  -13.3562
            18  C8x C    19.8935  -14.7620
            19  X   Cl   16.2382  -12.6532
            20  X   F    13.8482  -16.8709
            21  X   F    16.2382  -16.8709
            22  X   F    13.8482  -18.2767
            23  C1a C    23.4785  -19.6826
            24  C1d C    22.2835  -17.5738
            25  X   F    23.4785  -16.8709
            26  X   F    21.0885  -16.8709
            27  X   F    23.4785  -18.2767
            28  C1d C    30.9448  -14.7714
            29  C1b C    29.8245  -15.4715
            30  C1b C    32.1350  -15.4715
            31  C6a C    31.6449  -13.6511
            32  O1a O    30.2446  -13.6511
            33  C6a C    28.6343  -14.8414
            34  C6a C    32.1350  -16.8718
            35  O6a O    30.9448  -12.4609
            36  O6a O    33.1852  -13.6511
            37  O6a O    27.3740  -15.5415
            38  O6a O    28.6343  -13.5111
            39  O6a O    33.5353  -17.6419
            40  O6a O    30.9448  -17.6419
            41  O0  O    31.0800  -20.2300
            42  C8y C    17.4332  -18.9797
            43  N5x N    17.4332  -17.5738
            44  C8y C    18.6282  -16.8709
            45  N5x N    19.8935  -17.5738
            46  C8y C    19.8935  -18.9797
            47  N5x N    18.6282  -19.6826
            48  N1b N    21.0885  -19.6826
            49  C1c C    22.2835  -18.9797
            50  C1a C    23.4785  -19.6826
            51  C1d C    22.2835  -17.5738
            52  X   F    23.4785  -16.8709
            53  X   F    21.0885  -16.8709
            54  X   F    23.4785  -18.2767
            55  C8y C    18.6282  -15.4650
            56  N5x N    17.4332  -14.7620
            57  C8y C    17.4332  -13.3562
            58  C8x C    18.6282  -12.6532
            59  C8x C    19.8935  -13.3562
            60  C8x C    19.8935  -14.7620
            61  X   Cl   16.2382  -12.6532
            62  N1b N    16.2382  -19.6826
            63  C1c C    15.0432  -18.9797
            64  C1a C    13.8482  -19.6826
            65  C1d C    15.0432  -17.5738
            66  X   F    13.8482  -16.8709
            67  X   F    16.2382  -16.8709
            68  X   F    13.8482  -18.2767
BOND        68
            1    28  29 1
            2    28  30 1
            3    28  31 1
            4    28  32 1
            5    29  33 1
            6    30  34 1
            7    31  35 1
            8    31  36 2
            9    33  37 1
            10   33  38 2
            11   34  39 1
            12   34  40 2
            13    1   2 2
            14    2   3 1
            15    3   4 2
            16    4   5 1
            17    5   6 2
            18    1   6 1
            19    5   7 1
            20    7   8 1
            21    1   9 1
            22    9  10 1
            23   10  11 1 #Down
            24   10  12 1
            25    3  13 1
            26   13  14 2
            27   14  15 1
            28   15  16 2
            29   16  17 1
            30   17  18 2
            31   13  18 1
            32   15  19 1
            33   12  20 1
            34   12  21 1
            35   12  22 1
            36    8  23 1 #Up
            37    8  24 1
            38   24  25 1
            39   24  26 1
            40   24  27 1
            41   42  43 2
            42   43  44 1
            43   44  45 2
            44   45  46 1
            45   46  47 2
            46   42  47 1
            47   46  48 1
            48   48  49 1
            49   42  62 1
            50   62  63 1
            51   63  64 1 #Down
            52   63  65 1
            53   44  55 1
            54   55  56 2
            55   56  57 1
            56   57  58 2
            57   58  59 1
            58   59  60 2
            59   55  60 1
            60   57  61 1
            61   65  66 1
            62   65  67 1
            63   65  68 1
            64   49  50 1 #Up
            65   49  51 1
            66   51  52 1
            67   51  53 1
            68   51  54 1
BRACKET     1    11.2700  -21.1400   11.2700  -11.6200
            1    25.3400  -11.6200   25.3400  -21.1400
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8  23  24  25  26  27  13  14  15
            1   16  17  18  19   9  10  11  12  20  21  22
  REPEAT    1   42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57
            1   58  59  60  61  62  63  64  65  66  67  68
///
ENTRY       D11836                      Drug
NAME        Taurursodiol (USAN);
            Tauroursodeoxycholic acid
FORMULA     C26H45NO6S
EXACT_MASS  499.2968
MOL_WEIGHT  499.7036
REMARK      Same as: C16868
EFFICACY    Neuroprotectant, Apoptosis inhibitor
COMMENT     Treatment for use in combination with sodium phenylbutyrate for ALS and other neurodegenerative diseases
DBLINKS     CAS: 14605-22-2
            PDB-CCD: 5D5
ATOM        34
            1   C1x C    10.9193  -17.8924
            2   C1y C    10.9193  -19.2728
            3   C1x C    12.1147  -19.9630
            4   C1y C    13.3102  -19.2728
            5   C1z C    13.3102  -17.8924
            6   C1x C    12.1147  -17.2022
            7   C1x C    14.5056  -19.9630
            8   C1y C    15.7010  -19.2728
            9   C1y C    15.7010  -17.8924
            10  C1y C    14.5056  -17.2022
            11  C1y C    16.8965  -17.2022
            12  C1z C    16.8965  -15.8219
            13  C1x C    15.7010  -15.1317
            14  C1x C    14.5056  -15.8219
            15  C1x C    19.2873  -17.2022
            16  C1x C    19.2873  -15.8219
            17  C1y C    18.0919  -15.1317
            18  O1a O     9.7239  -19.9630
            19  O1a O    16.8818  -19.9546
            20  C1a C    13.3102  -16.5121
            21  C1a C    16.8965  -14.4415
            22  C1c C    18.0919  -13.7513
            23  C1b C    19.2913  -13.0589
            24  C1a C    16.9004  -13.0634
            25  C1b C    20.4720  -13.7407
            26  C5a C    21.6417  -13.0654
            27  N1b N    22.8168  -13.7440
            28  O5a O    21.6419  -11.6810
            29  C1b C    23.9893  -13.0672
            30  C1b C    25.1629  -13.7449
            31  S4a S    26.3362  -13.0676
            32  O1d O    27.5459  -13.7661
            33  O1d O    27.5487  -12.3676
            34  O1d O    25.1238  -12.3676
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    8  19 1 #Up
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1
            26   22  23 1
            27   22  24 1 #Down
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
            32   27  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   31  33 1
            37   31  34 2
///
ENTRY       D11837                      Drug
NAME        Zotatifin (USAN/INN)
FORMULA     C28H29N3O5
EXACT_MASS  487.2107
MOL_WEIGHT  487.547
EFFICACY    Antineoplastic, RNA helicase inhibitor
TARGET      EIF4A3 [HSA:9775] [KO:K13025]
DBLINKS     CAS: 2098191-53-6
ATOM        36
            1   C8y C    11.2000  -15.8200
            2   N5x N    11.2000  -17.2200
            3   C8y C    12.4124  -17.9200
            4   C8y C    13.6249  -17.2200
            5   C8y C    13.6249  -15.8200
            6   C8x C    12.4124  -15.1200
            7   O2a O     9.9876  -15.1200
            8   C1a C     8.7921  -15.8104
            9   O2a O    12.4124  -19.3198
            10  C1a C    11.1832  -20.0297
            11  C1z C    14.9564  -17.6526
            12  C1z C    15.7793  -16.5200
            13  O2x O    14.9564  -15.3874
            14  C1y C    15.7793  -18.7853
            15  C1y C    17.1108  -18.3526
            16  C1y C    17.1108  -16.9526
            17  C8y C    16.4793  -15.3076
            18  O1a O    14.2564  -18.8650
            19  C8x C    17.8498  -15.3080
            20  C8x C    18.5502  -14.0958
            21  C8y C    17.8506  -12.8832
            22  C8x C    16.4801  -12.8827
            23  C8x C    15.7797  -14.0949
            24  C3b C    18.5506  -11.6707
            25  N3a N    19.2506  -10.4583
            26  O1a O    15.3511  -20.1020
            27  C1b C    18.2172  -19.1566
            28  C8y C    18.4721  -16.7915
            29  C8x C    19.2020  -17.9995
            30  C8x C    20.6017  -17.9728
            31  C8x C    21.2784  -16.7472
            32  C8x C    20.5494  -15.5384
            33  C8x C    19.1497  -15.5652
            34  N1c N    18.2172  -20.5566
            35  C1a C    16.9817  -21.2697
            36  C1a C    19.4265  -21.2550
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11    4  11 1
            12   11  12 1
            13   12  13 1
            14    5  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   12  17 1 #Down
            20   11  18 1 #Down
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   21  24 1
            28   24  25 3
            29   14  26 1 #Up
            30   15  27 1 #Up
            31   16  28 1 #Down
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   27  34 1
            39   34  35 1
            40   34  36 1
///
ENTRY       D11838                      Drug
NAME        Vilobelimab (USAN)
FORMULA     C6456H9976N1716O2054S44
EXACT_MASS  145815.6633
MOL_WEIGHT  145905.4134
SEQUENCE    (Heavy chain)
            QVQLQQSGPQ LVRPGTSVKI SCKASGYSFT TFWMDWVKQR PGQGLEWIGR IDPSDSESRL
            DQRFKDRATL TVDKSSSTVY MQLSSPTSED SAVYYCARGN DGYYGFAYWG QGTLVTVSSA
            STKGPSVFPL APCSRSTSES TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTKTY TCNVDHKPSN TKVDKRVESK YGPPCPSCPA PEFLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSQEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKGLPSS IEKTISKAKG QPREPQVYTL PPSQEEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSRLT VDKSRWQEGN
            VFSCSVMHEA LHNHYTQKSL SLSLGK
            (Light chain)
            DIVLTQSPAS LAVSLGQRAT ISCKASQSVD YDGDSYMKWY QQKPGQPPKL LIYAASNLQS
            GIPARFSGSG SGTDFTLNIH PVEEEDAATY YCQQSNEDPY TFGGGTKLEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H133-L218, H146-H202, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'133-L'218, H'146-H'202, H'260-H'320, H'366-H'424, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-complement C5a antibody
COMMENT     Monoclonal antibody
            Treatment of hidradenitis suppurativa, ANCA- associated vasculitis, pyoderma gangrenosum and chronic inflammatory conditions
TARGET      C5 (C5a) [HSA:727] [KO:K03994]
DBLINKS     CAS: 2250440-41-4
///
ENTRY       D11839                      Drug
NAME        Foslevodopa (JAN/USAN/INN)
FORMULA     C9H12NO7P
EXACT_MASS  277.0351
MOL_WEIGHT  277.1678
EFFICACY    Antiparkinsonian
COMMENT     Treatment of Parkinson's disease
TARGET      DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
DBLINKS     CAS: 97321-87-4
            ChEBI: 192509
ATOM        18
            1   C8y C    15.5804  -16.1394
            2   C8y C    15.5804  -17.5367
            3   C8x C    16.7682  -15.4407
            4   O1a O    14.3228  -15.4407
            5   C8x C    16.7682  -18.2354
            6   O2b O    14.3228  -18.2354
            7   C8y C    18.0258  -16.1394
            8   C8x C    18.0258  -17.5367
            9   C1b C    19.2834  -15.5106
            10  C1c C    20.4712  -16.1394
            11  C6a C    21.6589  -15.5106
            12  N1a N    20.4712  -17.5367
            13  O6a O    22.9165  -16.1394
            14  O6a O    21.6589  -14.1132
            15  P1b P    13.1572  -17.5371
            16  O1c O    11.9219  -18.2235
            17  O1c O    13.1795  -16.1701
            18  O1c O    11.9448  -16.8371
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14    7   8 2
            15    6  15 1
            16   15  16 1
            17   15  17 1
            18   15  18 2
///
ENTRY       D11840                      Drug
NAME        Tilavonemab (USAN/INN)
FORMULA     C6480H9956N1720O2028S42
EXACT_MASS  145659.7071
MOL_WEIGHT  145749.4238
SEQUENCE    (Heavy chain)
            EVKVVESGGG LVQPGGSMKL SCVVSGFTFS NYWVNWVRQA PGKGLEWVAQ IRLKSDNYAT
            HYEESVKGRF TISRDDSKSS VYLQMNNLRA EDSGIYYCTN WEDYWGQGTT VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEFL GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ FNSTYRVVSV
            LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS RWQEGNVFSC
            SVMHEALHNH YTQKSLSLSL GK
            (Light chain)
            DIVLTQSPDS LAVSLGERAT ISCRASQSVS TSRYSYIHWY QQKPGQPPKL LIKYASNLES
            GVPSRFSGSG SGTDFTLNIH PLEPEDFATY YCHHSWEIPL TFGQGTKLEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H98, H129-L218, H142-H198, H221-H'221, H224-H'224, H256-H316, H362-H420, H'22-H'98, H'129-L'218, H'142-H'198, H'256-H'316, H'362-H'420, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent, Anti-tau protein antibody
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease, supranuclear palsy and neurodegenerative disorders
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 2096513-89-0
///
ENTRY       D11841                      Drug
NAME        Vibecotamab (USAN/INN)
FORMULA     C5629H8669N1503O1738S38
EXACT_MASS  126345.5557
MOL_WEIGHT  126423.5595
SEQUENCE    (A chain)
            QVQLQQSGAE VKKPGASVKV SCKASGYTFT DYYMKWVKQS HGKSLEWMGD IIPSNGATFY
            NQKFKGKATL TVDRSTSTAY MELSSLRSED TAVYYCARSH LLRASWFAYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS DTKVDKKVEP KSCDKTHTCP PCPAPPVAGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVKH EDPEVKFNWY VDGVEVHNAK TKPREEEYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCD VSGFYPSDIA VEWESDGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWE
            QGDVFSCSVM HEALHNHYTQ KSLSLSPGK
            (B chain)
            DFVMTQSPDS LAVSLGERAT INCKSSQSLL NTGNQKNYLT WYQQKPGQPP KLLIYWASTR
            ESGVPDRFTG SGSGTDFTLT ISSLQAEDVA VYYCQNDYSY PYTFGGGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (C chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS TYAMNWVRQA PGKGLEWVGR IRSKYNNYAT
            YYADSVKGRF TISRDDSKNT LYLQMNSLRA EDTAVYYCVR HGNFGDSYVS WFAYWGQGTL
            VTVSSGKPGS GKPGSGKPGS GKPGSQAVVT QEPSLTVSPG GTVTLTCGSS TGAVTTSNYA
            NWVQQKPGKS PRGLIGGTNK RAPGVPARFS GSLLGGKAAL TISGAQPEDE ADYYCALWYS
            NHWVFGGGTK LTVLEPKSSD KTHTCPPCPA PPVAGPSVFL FPPKPKDTLM ISRTPEVTCV
            VVDVKHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK
            VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSREQMTKNQ VKLTCLVKGF YPSDIAVEWE
            SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS
            LSPGK
            (Disulfide bridge: A22-A96, A147-A203, A223-B220, A229-C265, A232-C268, A263-A323, A369-A427, B23-B94, B140-B200,  C22-C98, C167-C235, C299-C359, C405-C463)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2138442-13-2
///
ENTRY       D11842                      Drug
NAME        Padsevonil (JAN/USAN)
FORMULA     C14H14ClF5N4O2S
EXACT_MASS  432.0446
MOL_WEIGHT  432.7966
EFFICACY    Antiepileptic
TARGET      SV2 [HSA:9900 9899 22987] [KO:K06258]
DBLINKS     CAS: 1294000-61-5
ATOM        27
            1   N1y N    17.2900  -15.6100
            2   C1b C    18.5024  -16.3100
            3   C8y C    19.6979  -15.6196
            4   C1x C    17.1437  -14.2177
            5   C1y C    15.7742  -13.9266
            6   C1x C    15.0742  -15.1390
            7   C5x C    16.0110  -16.1794
            8   C1b C    14.3522  -13.8519
            9   C1d C    13.5852  -15.0327
            10  X   F    12.1830  -14.9590
            11  X   Cl   14.2267  -16.2917
            12  X   F    12.8131  -16.2213
            13  N4y N    20.9501  -16.1770
            14  C8y C    21.8671  -15.1584
            15  N5x N    21.1817  -13.9715
            16  C8y C    19.8411  -14.2565
            17  C1d C    18.7956  -13.3151
            18  X   F    17.4996  -13.7360
            19  X   F    19.0909  -11.9245
            20  X   F    17.8057  -12.3251
            21  N5x N    21.6354  -17.3639
            22  C8y C    22.9761  -17.0788
            23  S2x S    23.1192  -15.7157
            24  O5x O    15.7229  -17.5359
            25  C1b C    24.0081  -18.0081
            26  O2a O    25.3466  -17.5733
            27  C1a C    26.3816  -18.5054
BOND        29
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     1   7 1
            8     5   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 1
            13    3  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17    3  16 2
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
            22   13  21 1
            23   21  22 2
            24   22  23 1
            25   14  23 1
            26    7  24 2
            27   22  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       D11843                      Drug
NAME        Cendakimab (USAN/INN)
FORMULA     C6508H10116N1724O2028S44
EXACT_MASS  146276.9156
MOL_WEIGHT  146367.1506
SEQUENCE    (Heavy chain)
            EVTLRESGPG LVKPTQTLTL TCTLYGFSLS TSDMGVDWIR QPPGKGLEWL AHIWWDDVKR
            YNPALKSRLT ISKDTSKNQV VLKLTSVDPV DTATYYCART VSSGYIYYAM DYWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKK VEPKSCDKTH TCPPCPAPEA
            AGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ISCRASQDIR NYLNWYQQKP GKAPKLLIFY TSKLHSGVPS
            RFSGSGSGTD YTLTISSLQP EDIATYYCQQ GNTLPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H97, H150-H206, H226-L214, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'97, H'150-H'206, H'226-L'214, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-IL-13 antibody
  DISEASE   IL13 [HSA:3596] [KO:K05435]
COMMENT     Monoclonal antibody
            Treatment of eosinophilic esophagitis
DBLINKS     CAS: 2151032-62-9
///
ENTRY       D11844                      Drug
NAME        Ziritaxestat (USAN/INN)
FORMULA     C30H33FN8O2S
EXACT_MASS  588.2431
MOL_WEIGHT  588.6988
EFFICACY    Antineoplastic, Fibrotic diseases treatment, Autotaxin inhibitor
COMMENT     Treatment of fibrotic diseases such as idiopathic pulmonary fibrosis and systemic sclerosis
TARGET      ENPP2 (ATX) [HSA:5168] [KO:K01122]
DBLINKS     CAS: 1628260-79-6
            PDB-CCD: 7NB
ATOM        42
            1   N4y N    20.5100  -17.0800
            2   C8y C    20.5100  -15.6800
            3   C8y C    19.3200  -14.9800
            4   C8x C    18.0600  -15.6800
            5   C8y C    18.0600  -17.0800
            6   C8x C    19.3200  -17.7800
            7   C8y C    21.8400  -17.5000
            8   C8y C    22.6800  -16.3800
            9   N5x N    21.8400  -15.2600
            10  N1c N    22.2600  -18.8300
            11  C8y C    23.6600  -19.1100
            12  C1a C    21.3500  -19.8800
            13  S2x S    24.2200  -20.3700
            14  C8y C    25.6200  -20.2300
            15  C8y C    25.9000  -18.9000
            16  N5x N    24.6400  -18.2000
            17  C3b C    26.5300  -21.2800
            18  C8y C    27.1600  -18.3400
            19  C8x C    28.3500  -19.0400
            20  C8x C    29.6100  -18.3400
            21  C8y C    29.6100  -16.9400
            22  C8x C    28.4200  -16.2400
            23  C8x C    27.1600  -16.9400
            24  X   F    30.8000  -16.2400
            25  N3a N    27.5100  -22.2600
            26  C1b C    24.0800  -16.3800
            27  C1a C    24.7800  -15.1900
            28  N1y N    16.8700  -17.7800
            29  C1a C    19.3200  -13.5800
            30  C1x C    15.6800  -17.0800
            31  C1x C    14.4200  -17.7800
            32  N1y N    14.4200  -19.1800
            33  C1x C    15.6100  -19.8800
            34  C1x C    16.8700  -19.1800
            35  C1b C    13.2300  -19.8800
            36  C5a C    12.0400  -19.1800
            37  N1y N    10.8500  -19.8800
            38  O5a O    12.0400  -17.7800
            39  C1x C     9.5200  -19.5300
            40  C1y C     9.1700  -20.8600
            41  C1x C    10.5000  -21.2100
            42  O1a O     7.9800  -21.5600
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 2
            11    7  10 1
            12   10  11 1
            13   10  12 1
            14   11  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   11  16 2
            19   14  17 1
            20   15  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28   17  25 3
            29    8  26 1
            30   26  27 1
            31    5  28 1
            32    3  29 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   28  34 1
            39   32  35 1
            40   35  36 1
            41   36  37 1
            42   36  38 2
            43   37  39 1
            44   39  40 1
            45   40  41 1
            46   37  41 1
            47   40  42 1
///
ENTRY       D11845                      Drug
NAME        Tidutamab (USAN/INN)
FORMULA     C5633H8660N1504O1740S38
EXACT_MASS  126430.4782
MOL_WEIGHT  126508.5363
SEQUENCE    (A chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYGMAWFRQA PGKGLEWVSF ISNLGYSIYY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARAP YDYDSFDPMD YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSDTKVDKKV EPKSCDKTHT CPPCPAPPVA
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV KHEDPEVKFN WYVDGVEVHN AKTKPREEEY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CDVSGFYPSD IAVEWESDGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WEQGDVFSCS VMHEALHNHY TQKSLSLSPG K
            (B chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NSRNRKNYLA WYQQKPDQSP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCKQSYYL WTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (C chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS TYAMNWVRQA PGKGLEWVGR IRSKYNNYAT
            YYADSVKGRF TISRDDSKNT LYLQMNSLRA EDTAVYYCVR HGNFGDSYVS WFAYWGQGTL
            VTVSSGKPGS GKPGSGKPGS GKPGSQAVVT QEPSLTVSPG GTVTLTCGSS TGAVTTSNYA
            NWVQQKPGKS PRGLIGGTNK RAPGVPARFS GSLLGGKAAL TISGAQPEDE ADYYCALWYS
            NHWVFGGGTK LTVLEPKSSD KTHTCPPCPA PPVAGPSVFL FPPKPKDTLM ISRTPEVTCV
            VVDVKHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK
            VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSREQMTKNQ VKLTCLVKGF YPSDIAVEWE
            SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS
            LSPGK
            (Disulfide bridge: A22-A96, A149-A205, A225-B219, A231-C265, A234-C268, A265-A325, A371-A429, B23-B94, B139-B199, C22-C98, C167-C235, C299-C359, C405-C463)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator, Anti-somatostatin receptor 2 antibody
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      SSTR2 [HSA:6752] [KO:K04218]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2148354-90-7
///
ENTRY       D11846                      Drug
NAME        Magrolimab (USAN/INN)
FORMULA     C6462H9966N1718O2030S48
EXACT_MASS  145649.6015
MOL_WEIGHT  145739.686
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYNMHWVRQA PGQRLEWMGT IYPGNDDTSY
            NQKFKDRVTI TADTSASTAY MELSSLRSED TAVYYCARGG YRAMDYWGQG TLVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            DIVMTQSPLS LPVTPGEPAS ISCRSSQSIV YSNGNTYLGW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSHVP YTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H131-L219, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L'219, H'144-H'200, H'258-H'318, H'364-H'422, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD47 antibody
COMMENT     Monoclonal antibody
TARGET      CD47 [HSA:961] [KO:K06266]
DBLINKS     CAS: 2169232-81-7
///
ENTRY       D11847                      Drug
NAME        Concizumab (USAN);
            Concizumab (genetical recombination) (JAN)
FORMULA     C6462H10004N1712O2046S46
EXACT_MASS  145795.8549
MOL_WEIGHT  145885.808
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS NYAMSWVRQT PEKRLEWVAT ISRSGSYSYF
            PDSVQGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARLG GYDEGDAMDS WGQGTTVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEFLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLGK
            (Light chain)
            DIVMTQTPLS LSVTPGQPAS ISCKSSQSLL ESDGKTYLNW YLQKPGQSPQ LLIYLVSILD
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCLQATHFP QTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H135-L219, H148-H204, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'135-L'219, H'148-H'204, H'262-H'322, H'368-H'426, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Bleeding suppressant, Anti-tissue factor pathway inhibitor antibody
COMMENT     Monoclonal antibody
            Prevention of bleeding episodes in hemophilia A and B
TARGET      TFPI [HSA:7035] [KO:K03909]
DBLINKS     CAS: 1312299-39-0
///
ENTRY       D11848            Mixture   Drug
NAME        Decitabine and cedazuridine;
            Inqovi (TN)
COMPONENT   Decitabine [DR:D03665], Cedazuridine [DR:D11679]
REMARK      Product: D11848<US>
EFFICACY    Hematologic disease treatment
  DISEASE   Myelodysplastic syndrome [DS:H01481]
///
ENTRY       D11849            Mixture   Drug
NAME        Orphenadrine citrate, aspirin and caffeine;
            Norgesic forte (TN)
COMPONENT   Orphenadrine citrate [DR:D00774], Aspirin [DR:D00109], Caffeine [DR:D00528]
REMARK      Product: D11849<US>
EFFICACY    Analgesic, Skeletal muscle relaxant
DBLINKS     CAS: 88566-80-7
///
ENTRY       D11850            Mixture   Drug
NAME        Butalbital, acetaminophen and caffeine
COMPONENT   Butalbital [DR:D03182], Acetaminophen [DR:D00217], Caffeine [DR:D00528]
REMARK      Product: D11850<US>
EFFICACY    Analgesic
DBLINKS     CAS: 122018-95-5
///
ENTRY       D11851            Mixture   Drug
NAME        Butalbital, acetaminophen, caffeine and codeine phosphate
COMPONENT   Butalbital [DR:D03182], Acetaminophen [DR:D00217], Caffeine [DR:D00528], Codeine phosphate [DR:D02101]
CLASS       Metabolizing enzyme substrate
             DG01892  CYP1A2 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Product: D11851<US>
EFFICACY    Analgesic
COMMENT     Caffeine is mainly metabolized by CYP1A2.
            Codeine Phosphate is metabolized by UGT2B7, UGT2B4 with some contribution from CYP3A4 and CYP2D6.
METABOLISM  Enzyme: CYP1A2 [HSA:1544], UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
///
ENTRY       D11852            Mixture   Drug
NAME        Codeine and promethazine
COMPONENT   (Codeine phosphate [DR:D02101] | Codeine [DR:D00195]), (Promethazine hydrochloride [DR:D00480] | Promethazine [DR:D00494])
REMARK      Product: D11852<US>
EFFICACY    Antitussive
///
ENTRY       D11853            Mixture   Drug
NAME        Phenylephrine and promethazine
COMPONENT   (Phenylephrine hydrochloride [DR:D00511] | Phenylephrine [DR:D08365]), (Promethazine hydrochloride [DR:D00480] | Promethazine [DR:D00494])
REMARK      Product: D11853<US>
EFFICACY    Cold remedy
///
ENTRY       D11854            Mixture   Drug
NAME        Promethazine hydrochloride and dextromethorphan hydrobromide;
            Promethazine dm (TN)
COMPONENT   Promethazine hydrochloride [DR:D00480], Dextromethorphan hydrobromide [DR:D00848]
REMARK      Product: D11854<US>
EFFICACY    Cold remedy
///
ENTRY       D11855            Mixture   Drug
NAME        Neomycin, polymyxin B sulfate and hydrocortisone;
            Casporyn hc (TN);
            Cortisporin (TN)
COMPONENT   Neomycin sulfate [DR:D01618], Polymyxin B sulfate [DR:D01066], (Hydrocortisone [DR:D00088] | Hydrocortisone acetate [DR:D00165])
REMARK      Product: D11855<US>
EFFICACY    Anti-infective
///
ENTRY       D11856            Mixture   Drug
NAME        Empagliflozin, linagliptin and metformin hydrochloride;
            Trijardy xr (TN)
COMPONENT   Empagliflozin [DR:D10459], Linagliptin [DR:D09566], Metformin hydrochloride [DR:D00944]
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG03228  Combination of metformin, DPP-4 inhibitor and SGLT2 inhibitor
REMARK      ATC code: A10BD27
            Product: D11856<US>
EFFICACY    Antidiabetic
  DISEASE   Type 2 diabetes mellitus [DS:H00409]
INTERACTION  
///
ENTRY       D11857            Mixture   Drug
NAME        Aclidinium bromide and formoterol fumarate;
            Duaklir pressair (TN)
COMPONENT   Aclidinium bromide [DR:D08837], Formoterol fumarate [DR:D01373]
CLASS       Metabolizing enzyme substrate
             DG02924  UGT substrate
REMARK      ATC code: R03AL05
            Product: D11857<US>
EFFICACY    Bronchodilator
  DISEASE   Chronic obstructive pulmonary disease [DS:H01714]
COMMENT     Formoterol is primarily metabolized by UDP-glucuronosyltransferase (UGT).
METABOLISM  Enzyme: UGT [KO:K00699]
///
ENTRY       D11858            Mixture   Drug
NAME        Omeprazole magnesium, amoxicillin and rifabutin;
            Talicia (TN)
COMPONENT   Omeprazole magnesium [DR:D05259], (Amoxicillin [DR:D00229] | Amoxicillin [DR:D07452]), Rifabutin [DR:D00424]
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG01933  CYP2C19 inhibitor
            Metabolizing enzyme inducer
             DG02853  CYP3A/CYP3A4 inducer
REMARK      ATC code: A02BD16
            Product: D11858<US>
EFFICACY    Antibacterial
  DISEASE   Helicobacter pylori infection [DS:H00320]
COMMENT     Rifabutin is a substrate and an inducer of CYP3A.
            Omeprazole is a substrate and an inhibitor of CYP2C19, and a substrate of CYP3A4.
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551], CYP2C19 [HSA:1557]
INTERACTION CYP induction: CYP3A [HSA:1576 1577 1551]
            CYP inhibition: CYP2C19 [HSA:1557]
///
ENTRY       D11859            Mixture   Drug
NAME        Butalbital, aspirin and caffeine;
            Fiorinal (TN);
            Lanorinal (TN)
COMPONENT   Butalbital [DR:D03182], Aspirin [DR:D00109], Caffeine [DR:D00528]
REMARK      Product: D11859<US>
EFFICACY    Analgesic
DBLINKS     CAS: 51005-25-5
///
ENTRY       D11860            Mixture   Drug
NAME        Butalbital, aspirin, caffeine and codeine;
            Fiorinal with codeine (TN)
COMPONENT   Butalbital [DR:D03182], Aspirin [DR:D00109], Caffeine [DR:D00528], (Codeine phosphate [DR:D02101] | Codeine [DR:D00195])
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Product: D11860<US>
EFFICACY    Analgesic
COMMENT     Codeine is metabolized by UGT2B7, UGT2B4, CYP3A4 and CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
///
ENTRY       D11861            Mixture   Drug
NAME        Indacaterol acetate, glycopyrronium bromide and mometasone furoate;
            Enerzair (TN)
COMPONENT   Indacaterol acetate [DR:D11009], Glycopyrrolate [DR:D00540], Mometasone furoate [DR:D00690]
REMARK      Therapeutic category: 2290
            ATC code: R03AL12
            Product: D11861<JP>
EFFICACY    Antiasthmatic
INTERACTION  
///
ENTRY       D11862            Mixture   Drug
NAME        Indacaterol and mometasone furoate;
            Atectura (TN)
COMPONENT   (Indacaterol acetate [DR:D11009] | Indacaterol [DR:D09318] | Indacaterol maleate [DR:D09319]), Mometasone furoate [DR:D00690]
REMARK      Therapeutic category: 2290
            ATC code: R03AK14
            Product: D11862<JP>
EFFICACY    Antiasthmatic
INTERACTION  
///
ENTRY       D11863                      Drug
NAME        Recombinant adsorbed 9-valent human papillomavirus virus-like particle vaccine (yeast origin);
            Gardasil 9 (TN);
            Silgard 9 (TN)
REMARK      Therapeutic category: 6313
            ATC code: J07BM03
            Product: D11863<JP>
EFFICACY    Active immunization (papillomavirus)
INTERACTION  
///
ENTRY       D11864                      Drug
NAME        Deudomperidone (USAN)
FORMULA     C22H24ClN5O2
EXACT_MASS  429.187
MOL_WEIGHT  425.9113
EFFICACY    Prokinetic
COMMENT     Treatment of gastroparesis
DBLINKS     CAS: 2121525-08-2
ATOM        30
            1   C1x C    15.0610  -14.0151
            2   C1y C    15.0610  -15.4793
            3   C1x C    16.2463  -16.1766
            4   C1x C    17.4316  -15.4793
            5   N1y N    17.4316  -14.0151
            6   C1x C    16.2463  -13.3178
            7   N4y N    13.8059  -16.1766
            8   C1b C    18.6867  -13.3178
            9   C1b C    19.8720  -14.0151
            10  C1b C    21.0574  -13.3178
            11  N4y N    22.2427  -14.0151
            12  C8y C    12.6903  -15.3399
            13  N4x N    11.5747  -16.1766
            14  C8y C    12.0628  -17.5014
            15  C8y C    13.4573  -17.5016
            16  C8x C    11.3655  -18.7564
            17  C8y C    12.1325  -19.8720
            18  C8x C    13.5270  -19.8720
            19  C8x C    14.1545  -18.6867
            20  X   Cl   11.4353  -21.0574
            21  O5x O    12.6903  -13.9454
            22  C8y C    22.6611  -15.4096
            23  N4x N    24.0556  -15.4096
            24  C8y C    24.5436  -14.0848
            25  C8y C    23.4280  -13.2481
            26  O5x O    21.8243  -16.5252
            27  C8x C    25.9382  -13.3876
            28  C8x C    25.9382  -11.9931
            29  C8x C    24.6831  -11.2958
            30  C8x C    23.4280  -11.9931
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    7  15 1
            17   14  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   17  20 1
            23   12  21 2
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   11  25 1
            29   22  26 2
            30   24  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   25  30 2
///
ENTRY       D11865                      Drug
NAME        Melphalan flufenamide (USAN/INN)
FORMULA     C24H30Cl2FN3O3
EXACT_MASS  497.1648
MOL_WEIGHT  498.4177
REMARK      ATC code: L01AA10
            Chemical structure group: DG03115
EFFICACY    Antineoplastic, Alkylating agent
COMMENT     Active form of prodrug: Melphalan [DR:D00369]
            Treatment of multiple myeloma
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 380449-51-4
ATOM        33
            1   C8y C    20.4400  -15.8200
            2   N1c N    21.6300  -16.5200
            3   C8x C    19.1800  -16.5200
            4   C8x C    20.4400  -14.4200
            5   C1b C    21.6300  -17.9200
            6   C1b C    22.8200  -15.8200
            7   C8x C    17.9900  -15.8200
            8   C8x C    19.1800  -13.7200
            9   C8y C    17.9900  -14.4200
            10  C1b C    16.8000  -13.7200
            11  C1c C    15.5400  -14.4200
            12  C5a C    14.3500  -13.7200
            13  N1a N    15.5400  -15.8200
            14  N1b N    13.1600  -14.4200
            15  O5a O    14.3500  -12.3900
            16  C1b C    22.8200  -14.4200
            17  X   Cl   24.0800  -13.7200
            18  C1b C    20.3700  -18.6200
            19  X   Cl   20.3700  -20.0200
            20  C1c C    11.9700  -13.7200
            21  C1b C    10.7800  -14.4200
            22  C7a C    11.9700  -12.3200
            23  O6a O    13.2300  -11.6900
            24  O7a O    10.7800  -11.5500
            25  C8y C     9.5200  -13.7200
            26  C1b C    10.7800  -10.1500
            27  C1a C     9.5900   -9.4500
            28  C8x C     9.5200  -12.3200
            29  C8x C     8.3300  -11.6200
            30  C8y C     7.1400  -12.3200
            31  C8x C     7.1400  -13.7900
            32  C8x C     8.3300  -14.4200
            33  X   F     5.8800  -11.6200
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    8   9 1
            16    6  16 1
            17   16  17 1
            18    5  18 1
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   20  22 1 #Up
            23   22  23 2
            24   22  24 1
            25   21  25 1
            26   24  26 1
            27   26  27 1
            28   25  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   25  32 1
            34   30  33 1
///
ENTRY       D11866                      Drug
NAME        Deuruxolitinib (USAN)
FORMULA     C17H18N6
EXACT_MASS  314.2095
MOL_WEIGHT  306.365
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03114
EFFICACY    Hair regrowing agent, Janus kinase (JAK) inhibitor
COMMENT     Treatment of alopecia areata
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
INTERACTION  
DBLINKS     CAS: 1513883-39-0
ATOM        23
            1   C8x C    17.9395  -11.0030
            2   N5x N    17.9395  -12.4046
            3   C8y C    19.1308  -13.1054
            4   C8y C    20.3923  -12.4046
            5   C8y C    20.3923  -11.0030
            6   N5x N    19.1308  -10.3023
            7   C8x C    21.7238  -12.8251
            8   C8x C    22.4947  -11.7038
            9   N4x N    21.7238  -10.5825
            10  C8y C    19.1308  -14.5070
            11  C8x C    18.0095  -15.3480
            12  N4y N    18.4301  -16.6794
            13  N5x N    19.8317  -16.6794
            14  C8x C    20.3222  -15.3480
            15  C1b C    16.0474  -16.6794
            16  C1c C    17.2387  -17.3802
            17  C1y C    17.2387  -18.7818
            18  C3b C    16.0474  -15.2778
            19  N3a N    16.0474  -13.8763
            20  C1x C    16.1174  -19.6227
            21  C1x C    16.5380  -20.9542
            22  C1x C    17.9395  -20.9542
            23  C1x C    18.3600  -19.6227
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  16 1
            18   16  12 1
            19   16  17 1 #Up
            20   15  18 1
            21   18  19 3
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   17  23 1
///
ENTRY       D11867                      Drug
NAME        Deuruxolitinib phosphate (USAN)
FORMULA     C17H18N6. H3PO4
EXACT_MASS  412.1864
MOL_WEIGHT  404.3602
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03114
EFFICACY    Hair regrowing agent, Janus kinase (JAK) inhibitor
COMMENT     Treatment of alopecia areata
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
INTERACTION  
DBLINKS     CAS: 2147706-60-1
ATOM        28
            1   C8x C    15.5506  -11.5579
            2   N5x N    15.5506  -12.9589
            3   C8y C    16.7415  -13.6594
            4   C8y C    18.0023  -12.9589
            5   C8y C    18.0023  -11.5579
            6   N5x N    16.7415  -10.8574
            7   C8x C    19.3332  -13.3792
            8   C8x C    20.1038  -12.2584
            9   N4x N    19.3332  -11.1376
            10  C8y C    16.7415  -15.0603
            11  C8x C    15.6207  -15.9009
            12  N4y N    16.0410  -17.2318
            13  N5x N    17.4419  -17.2318
            14  C8x C    17.9323  -15.9009
            15  C1b C    13.6594  -17.2318
            16  C1c C    14.8502  -17.9323
            17  C1y C    14.8502  -19.3332
            18  C3b C    13.6594  -15.8308
            19  N3a N    13.6594  -14.4299
            20  C1x C    13.7294  -20.1738
            21  C1x C    14.1497  -21.5047
            22  C1x C    15.5506  -21.5047
            23  C1x C    15.9709  -20.1738
            24  O1c O    20.8743  -16.6714
            25  P1b P    22.2752  -16.6714
            26  O1c O    23.6762  -16.6714
            27  O1c O    22.2752  -15.2705
            28  O1c O    22.2752  -18.0724
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   15  16 1
            18   16  12 1
            19   16  17 1 #Up
            20   15  18 1
            21   18  19 3
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   17  23 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   25  28 1
///
ENTRY       D11868                      Drug
NAME        Efruxifermin (USAN)
FORMULA     C4090H6330N1126O1254S24
EXACT_MASS  92051.9464
MOL_WEIGHT  92108.375
SEQUENCE    MDKTHTCPPC PAPELLGGPS VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV
            DGVEVHNAKT KPREEQYNST YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA
            KGQPREPQVY TLPPSRDELT KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD
            SDGSFFLYSK LTVDKSRWQQ GNVFSCSVMH EALHNHYTQK SLSLSPGKGG GGSGGGGSGG
            GGSHPIPDSS PLLQFGGQVR QRYLYTDDAQ QTEAHLEIRE DGTVGGAADQ SPESLLQLKA
            LKPGVIQILG VKTSRFLCQR PDGALYGSLH FDPEACSFRE RLLEDGYNVY QSEAHGLPLH
            LPGNKSPHRD PAPRGPARFL PLPGLPPAPP EPPGILAPQP PDVGSSDPLS MVGGSQGRSP
            SYES
            (Disulfide bridge: 7-7', 10-10', 42-102, 148-206, 318-336, 42'-102', 148'-206', 318'-336')
  TYPE      Peptide
EFFICACY    Fibroblast growth factor replacement
COMMENT     Treatment of nonalcoholic steatohepatitis (NASH)
TARGET      FGF21 [HSA:26291] [KO:K22429]
DBLINKS     CAS: 2375240-92-7
///
ENTRY       D11869                      Drug
NAME        Paxalisib (USAN/INN)
FORMULA     C18H22N8O2
EXACT_MASS  382.1866
MOL_WEIGHT  382.4197
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor, mTOR inhibitor
TARGET      PIK3CA [HSA:5290] [KO:K00922]
            MTOR [HSA:2475] [KO:K07203]
DBLINKS     CAS: 1382979-44-3
ATOM        28
            1   N5x N    16.0300  -18.8300
            2   C8y C    16.0300  -20.2300
            3   N5x N    17.2200  -20.9300
            4   C8x C    18.4100  -20.2300
            5   C8y C    18.4100  -18.8300
            6   C8x C    17.2200  -18.2000
            7   C8y C    19.6700  -18.1300
            8   N5x N    20.8600  -18.8300
            9   C8y C    22.0500  -18.1300
            10  C8y C    22.0500  -16.7300
            11  C8y C    20.8600  -16.0300
            12  N5x N    19.6700  -16.7300
            13  N4y N    23.4500  -18.5500
            14  C8y C    24.2900  -17.4300
            15  N5x N    23.4500  -16.3100
            16  N1y N    20.8600  -14.7000
            17  C1x C    22.1200  -13.9300
            18  C1x C    22.1200  -12.5300
            19  O2x O    20.9300  -11.8300
            20  C1x C    19.6700  -12.6000
            21  C1x C    19.6700  -14.0000
            22  N1a N    14.8400  -20.9300
            23  C1z C    25.6900  -17.5700
            24  O2x O    26.2500  -18.9000
            25  C1x C    25.4100  -20.0200
            26  C1x C    24.0100  -19.8100
            27  C1a C    26.5300  -16.4500
            28  C1a C    25.1300  -16.3100
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25    2  22 1
            26   14  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   13  26 1
            31   23  27 1
            32   23  28 1
///
ENTRY       D11870                      Drug
NAME        Melphalan flufenamide hydrochloride (USAN);
            Pepaxto (TN);
            Pepaxti (TN)
FORMULA     C24H30Cl2FN3O3. HCl
EXACT_MASS  533.1415
MOL_WEIGHT  534.8786
REMARK      ATC code: L01AA10
            Chemical structure group: DG03115
EFFICACY    Antineoplastic, Alkylating agent
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Active form of prodrug: Melphalan [DR:D00369]
            Treatment of multiple myeloma
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 380449-54-7
ATOM        34
            1   C8y C    24.0748  -17.2863
            2   N1c N    25.2645  -17.9861
            3   C8x C    22.8151  -17.9861
            4   C8x C    24.0748  -15.8866
            5   C1b C    25.2645  -19.3858
            6   C1b C    26.4543  -17.2863
            7   C8x C    21.6253  -17.2863
            8   C8x C    22.8151  -15.1867
            9   C8y C    21.6253  -15.8866
            10  C1b C    20.4356  -15.1867
            11  C1c C    19.1758  -15.8866
            12  C5a C    17.9861  -15.1867
            13  N1a N    19.1758  -17.2863
            14  N1b N    16.7964  -15.8866
            15  O5a O    17.9861  -13.8570
            16  C1b C    26.4543  -15.8866
            17  X   Cl   27.7140  -15.1867
            18  C1b C    24.0048  -20.0856
            19  X   Cl   24.0048  -21.4853
            20  C1c C    15.6066  -15.1867
            21  C1b C    14.4169  -15.8866
            22  C7a C    15.6066  -13.7870
            23  O6a O    16.8663  -13.1571
            24  O7a O    14.4169  -13.0172
            25  C8y C    13.1571  -15.1867
            26  C1b C    14.4169  -11.6175
            27  C1a C    13.2271  -10.9176
            28  C8x C    13.1571  -13.7870
            29  C8x C    11.9674  -13.0872
            30  C8y C    10.7777  -13.7870
            31  C8x C    10.7777  -15.2567
            32  C8x C    11.9674  -15.8866
            33  X   F     9.5179  -13.0872
            34  X   Cl   24.5000  -11.6200
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    8   9 1
            16    6  16 1
            17   16  17 1
            18    5  18 1
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   20  22 1 #Up
            23   22  23 2
            24   22  24 1
            25   21  25 1
            26   24  26 1
            27   26  27 1
            28   25  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   25  32 1
            34   30  33 1
///
ENTRY       D11871                      Drug
NAME        Selgantolimod (USAN/INN)
FORMULA     C14H20FN5O
EXACT_MASS  293.1652
MOL_WEIGHT  293.3399
EFFICACY    Antiviral, Toll-like receptor agonist
COMMENT     Treatment of hepatitis B
TARGET      TLR8 (CD288) [HSA:51311] [KO:K10170]
DBLINKS     CAS: 2004677-13-6
            PDB-CCD: U57
ATOM        21
            1   N5x N    10.5700  -17.2900
            2   C8y C    10.5700  -18.6900
            3   N5x N    11.7824  -19.3900
            4   C8y C    12.9949  -18.6900
            5   C8y C    12.9949  -17.2900
            6   C8y C    11.7824  -16.5900
            7   C8x C    14.2073  -19.3900
            8   C8y C    15.4197  -18.6900
            9   C8x C    15.4197  -17.2900
            10  N5x N    14.2073  -16.5900
            11  X   F    16.6173  -19.3815
            12  N1a N     9.3576  -19.3900
            13  N1b N    11.7824  -15.1902
            14  C1d C    10.5532  -14.4803
            15  C1b C     9.3492  -15.1754
            16  C1b C    10.5534  -13.0901
            17  C1a C     9.3408  -13.7803
            18  C1b C     8.1663  -14.4923
            19  C1b C     6.9727  -15.1815
            20  C1a C     5.7845  -14.4954
            21  O1a O     9.3535  -12.3970
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13    2  12 1
            14    6  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   14  17 1 #Up
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   16  21 1
///
ENTRY       D11872                      Drug
NAME        Serclutamab (USAN/INN)
FORMULA     C6438H9964N1710O2005S46
EXACT_MASS  144783.7442
MOL_WEIGHT  144873.2448
SEQUENCE    (Heavy chain)
            EVQLQESGPG LVKPSQTLSL TCTVSGYSIS RDFAWNWIRQ PPGKGLEWMG YISYNGNTRY
            QPSLKSRITI SRDTSKNQFF LKLNSVTAAD TATYYCVTAS RGFPYWGQGT LVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPCVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS MSVSVGDRVT ITCHSSQDIN SNIGWLQQKP GKSFKGLIYH GTNLDDGVPS
            RFSGSGSGTD YTLTISSLQP EDFATYYCVQ YAQFPWTFGG GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide brige: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-epidermal growth factor receptor antibody
COMMENT     Monoclonal antibody
            Treatment of advanced solid tumors
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 2140172-41-2
///
ENTRY       D11873                      Drug
NAME        Rilzabrutinib (USAN/INN)
FORMULA     C36H40FN9O3
EXACT_MASS  665.3238
MOL_WEIGHT  665.7597
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Anti-inflammatory disease, Autoimmune disease treatment
COMMENT     Treatment of autoimmune and inflammatory diseases
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1575591-66-0
            PDB-CCD: R1L
ATOM        49
            1   C8x C    12.5300  -18.6200
            2   N5x N    12.5300  -20.0200
            3   C8y C    13.7200  -20.7200
            4   C8y C    14.9800  -20.0200
            5   C8y C    14.9800  -18.6200
            6   N5x N    13.7200  -17.9200
            7   N1a N    13.7200  -22.1200
            8   C8y C    16.3100  -20.4400
            9   N5x N    17.0800  -19.3200
            10  N4y N    16.3100  -18.2000
            11  C8y C    17.5000  -21.1400
            12  C8x C    17.5000  -22.5400
            13  C8x C    18.7600  -23.2400
            14  C8y C    19.9500  -22.5400
            15  C8x C    19.9500  -21.1400
            16  C8y C    18.7600  -20.4400
            17  O2a O    21.1400  -23.2400
            18  C8y C    22.3300  -22.5400
            19  C8x C    23.5200  -23.2400
            20  C8x C    24.7800  -22.5400
            21  C8x C    24.7800  -21.1400
            22  C8x C    23.5900  -20.4400
            23  C8x C    22.3300  -21.1400
            24  C1y C    16.8000  -16.8700
            25  C1x C    18.2000  -16.5900
            26  N1y N    18.6200  -15.2600
            27  C1x C    17.7100  -14.2100
            28  C1x C    16.3100  -14.4900
            29  C1x C    15.8200  -15.8200
            30  C5a C    19.8100  -14.5600
            31  C2c C    21.0000  -15.2600
            32  O5a O    19.8100  -13.1600
            33  C2b C    22.1900  -14.5600
            34  X   F    18.7600  -19.0400
            35  C3b C    21.0000  -16.6600
            36  N3a N    21.0000  -18.0600
            37  C1d C    23.3800  -15.2600
            38  N1y N    24.5700  -14.5600
            39  C1x C    24.5700  -13.1600
            40  C1x C    25.7600  -12.4600
            41  N1y N    27.0200  -13.1600
            42  C1x C    27.0200  -14.5600
            43  C1x C    25.8300  -15.2600
            44  C1y C    28.2100  -12.4600
            45  C1x C    28.5600  -11.1300
            46  O2x O    29.8900  -11.4800
            47  C1x C    29.5400  -12.7400
            48  C1a C    24.0800  -16.4500
            49  C1a C    22.6800  -16.4500
BOND        55
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   24  10 1 #Down
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   24  29 1
            34   30  31 1
            35   30  26 1
            36   30  32 2
            37   31  33 2
            38   16  34 1
            39   31  35 1
            40   35  36 3
            41   33  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   38  43 1
            49   41  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   44  47 1
            54   37  48 1
            55   37  49 1
///
ENTRY       D11874                      Drug
NAME        Serclutamab talirine (USAN/INN)
EFFICACY    Antineoplastic, Anti-epidermal growth factor receptor antibody
COMMENT     Antibody-drug conjugate
            Treatment of advanced solid tumors
TARGET      EGFR [HSA:1956] [KO:K04361]
DBLINKS     CAS: 2140174-56-5
///
ENTRY       D11875                      Drug
NAME        Ansuvimab (USAN);
            Ansuvimab-zykl;
            Ebanga (TN)
FORMULA     C6368H9924N1724O1994S44
EXACT_MASS  143859.5861
MOL_WEIGHT  143948.1486
SEQUENCE    (Heavy chain)
            EVQLVESGGG LIQPGGSLRL SCAASGFALR MYDMHWVRQT IDKRLEWVSA VGPSGDTTYA
            DSVKGRFAVS RENAKNSLSL QMNSLTAGDT AIYYCVRSDR GVAGLFDSWG QGILVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRIT ITCRASQAFD NYVAWYQQRP GKVPKLLISA ASALHAGVPS
            RFSGSGSGTH FTLTISSLQP EDVATYYCQN YNSAPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'95, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
REMARK      Product: D11875<US>
EFFICACY    Antiviral
  DISEASE   Zaire ebolavirus infection [DS:H00283]
COMMENT     Monoclonal antibody
            Treatment of Ebola virus
TARGET      Zaire ebolavirus glycoprotein GP1 [KO:K24534]
DBLINKS     CAS: 2266625-91-4
///
ENTRY       D11876                      Drug
NAME        Efgartigimod alfa (USAN/INN);
            Efgartigimod alfa (genetical recombination) (JAN);
            Efgartigimod alfa-fcab;
            Vyvgart (TN)
FORMULA     C2310H3554N602O692S14
EXACT_MASS  51247.7506
MOL_WEIGHT  51279.464
SEQUENCE    DKTHTCPPCP APELLGGPSV FLFPPKPKDT LYITREPEVT CVVVDVSHED PEVKFNWYVD
            GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK
            GQPREPQVYT LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS
            DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALKFHYTQKS LSLSPGK
            (Disulfide bridge: 6-6', 9-9', 41-101, 147-205, 41'-101', 147'-205')
  TYPE      Peptide
REMARK      Therapeutic category: 6399
            Product: D11876<JP/US>
EFFICACY    Autoimmune disease treatment
  DISEASE   Generalized myasthenia gravis (AChR antibody positive) [DS:H01594]
COMMENT     Treatment of IgG-driven autoimmune diseases
TARGET      FCGRT [HSA:2217] [KO:K24019]
INTERACTION  
DBLINKS     CAS: 1821402-21-4
///
ENTRY       D11877                      Drug
NAME        Bulevirtide (USAN/INN);
            Hepcludex (TN)
SEQUENCE
  TYPE      Peptide
REMARK      ATC code: J05AX28
            Chemical structure group: DG03116
EFFICACY    Antiviral, Entry inhibitor
COMMENT     Treatment of chronic hepatitis delta virus infection and compensated liver disease
TARGET      HDV antigen
DBLINKS     CAS: 2012558-47-1
///
ENTRY       D11878                      Drug
NAME        Bulevirtide acetate;
            Hepcludex (TN)
REMARK      ATC code: J05AX28
            Chemical structure group: DG03116
EFFICACY    Antiviral, Entry inhibitor
  DISEASE   Hepatitis delta virus infection [DS:H00414]
TARGET      HDV antigen
///
ENTRY       D11879                      Drug
NAME        Foscarbidopa hydarate (JAN)
FORMULA     C10H15N2O7P. 3H2O
EXACT_MASS  360.0934
MOL_WEIGHT  360.2549
REMARK      Chemical structure group: DG03153
EFFICACY    Antiparkinsonian
ATOM        23
            1   O0  O    25.7362  -16.9464
            2   C8y C    13.9264  -16.1767
            3   C8y C    13.9264  -17.5833
            4   C8x C    15.1221  -18.2867
            5   C8x C    16.3880  -17.5833
            6   C8y C    16.3880  -16.1767
            7   C8x C    15.1221  -15.4734
            8   O1a O    12.7308  -15.4734
            9   O2b O    12.7308  -18.2867
            10  C1b C    17.5837  -15.4734
            11  C1d C    18.7793  -16.1767
            12  C6a C    19.9750  -15.4734
            13  O6a O    21.1706  -16.1767
            14  O6a O    19.9750  -14.0667
            15  N1b N    19.4826  -17.3723
            16  C1a C    17.7947  -17.1614
            17  N1a N    20.8893  -17.3723
            18  P1b P    11.5126  -17.5965
            19  O1c O    10.2940  -18.3138
            20  O1c O    11.5015  -16.1702
            21  O1c O    10.2584  -16.8861
            22  O0  O    25.7362  -16.9464
            23  O0  O    25.7362  -16.9464
BOND        20
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Up
            15   11  16 1 #Down
            16   15  17 1
            17    9  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
BRACKET     1    23.8000  -17.9900   23.8000  -16.0300
            1    26.3900  -16.0300   26.3900  -17.9900
            1  3
  ORIGINAL  1    1
  REPEAT    1   22  23
///
ENTRY       D11880                      Drug
NAME        Brexucabtagene autoleucel (USAN);
            Tecartus (TN)
REMARK      Product: D11880<US>
EFFICACY    Antineoplastic, Anti-CD19 CAR-T cell
  DISEASE   Mantle cell lymphoma [DS:H01464]
COMMENT     Cellular therapy product
TARGET      CD19 [HSA:930] [KO:K06465]
///
ENTRY       D11881                      Drug
NAME        Amlodipine benzoate;
            Katerzia (TN)
FORMULA     C20H25ClN2O5. C7H6O2
EXACT_MASS  530.182
MOL_WEIGHT  530.9972
CLASS       Cardiovascular agent
             DG01575  Calcium channel blocker
              DG01496  Calcium channel L type blocker
             DG03231  Antihypertensive
              DG01928  Dihydropyridine calcium channel blocker
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: C08CA01
            Chemical structure group: DG00322
            Product (DG00322): D00615<JP/US> D11881<US>
EFFICACY    Antihypertensive, Vasodilator, Calcium channel blocker
  DISEASE   Hypertension [DS:H01633]
            Coronary artery disease [DS:H01742]
TARGET      CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
ATOM        37
            1   C1y C    17.5124  -15.0607
            2   C2y C    18.7032  -14.3602
            3   C2y C    16.3215  -14.3602
            4   C8y C    17.5124  -17.3723
            5   C2y C    18.7032  -12.9592
            6   C7a C    19.8941  -15.0607
            7   C2y C    16.3215  -12.9592
            8   C7a C    15.1307  -14.9906
            9   C8y C    18.7032  -18.0728
            10  C8x C    16.3215  -18.0728
            11  N1x N    17.5124  -12.2587
            12  C1b C    19.8941  -12.2587
            13  O7a O    21.0849  -14.3602
            14  O6a O    19.8941  -16.3215
            15  C1a C    15.1307  -12.2587
            16  O7a O    13.9399  -14.3602
            17  O6a O    15.1307  -16.3215
            18  C8x C    18.7032  -19.4037
            19  X   Cl   19.8941  -17.3723
            20  C8x C    16.3215  -19.4037
            21  O2a O    21.0849  -12.9592
            22  C1b C    22.2758  -15.0607
            23  C1a C    12.7490  -14.9906
            24  C8x C    17.5124  -20.1042
            25  C1b C    22.2758  -12.2587
            26  C1a C    23.4666  -14.3602
            27  C1b C    23.4666  -12.9592
            28  N1a N    24.5874  -12.2587
            29  C8x C    26.2500  -18.0600
            30  C8x C    26.2500  -19.4600
            31  C8x C    27.4624  -20.1600
            32  C8x C    28.6749  -19.4600
            33  C8x C    28.6749  -18.0600
            34  C8y C    27.4624  -17.3600
            35  C6a C    27.4624  -15.9602
            36  O6a O    26.2332  -15.2503
            37  O6a O    28.6580  -15.2698
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18    9  19 1
            19   10  20 1
            20   12  21 1
            21   13  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28    7  11 1
            29   20  24 2
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   29  34 1
            36   34  35 1
            37   35  36 2
            38   35  37 1
///
ENTRY       D11882                      Drug
NAME        Copper Cu 64 dotatate;
            Detectnet (TN)
FORMULA     C65H86CuN14O19S2. 2H
EXACT_MASS  1495.5088
MOL_WEIGHT  1497.1526
REMARK      Product: D11882<US>
EFFICACY    Diagnostic (neuroendocrine tumors), Radioactive agent
COMMENT     Indicated for use with positron emission tomography (PET) for localization of somatostatin receptor positive neuroendocrine tumors (NETs)
TARGET      SSTR2 [HSA:6752] [KO:K04218]
DBLINKS     CAS: 1426155-87-4
///
ENTRY       D11883                      Drug
NAME        Lenrispodun (USAN)
FORMULA     C29H26FN7O
EXACT_MASS  507.2183
MOL_WEIGHT  507.5614
REMARK      Chemical structure group: DG03118
EFFICACY    Antiparkinsonian, Phosphodiesterase 1 inhibitor
COMMENT     Treatment of Parkinson's disease, cardiovascular diseases, and other neurological and cardiovascular diseases
TARGET      PDE1 [HSA:5136 5153 5137] [KO:K13755]
DBLINKS     CAS: 1160521-50-5
            PDB-CCD: 4QJ
ATOM        38
            1   N4y N    16.2283  -20.0670
            2   C8y C    16.2283  -21.4652
            3   N4y N    17.4167  -22.1642
            4   C8y C    18.6750  -21.4652
            5   C8y C    18.6750  -20.0670
            6   C8y C    17.4167  -19.3680
            7   C1a C    17.4167  -23.5623
            8   O5x O    19.8634  -22.1642
            9   C8y C    19.7236  -19.1583
            10  N4y N    19.0945  -17.8301
            11  N5x N    17.6964  -17.9699
            12  N1b N    20.9120  -19.8573
            13  C8y C    22.1004  -19.1583
            14  C8x C    23.2888  -19.8573
            15  C8x C    24.5471  -19.1583
            16  C8x C    24.5471  -17.7601
            17  C8x C    23.3587  -17.0611
            18  C8x C    22.1004  -17.7601
            19  C1b C    20.2829  -17.1310
            20  C8y C    20.2829  -15.7329
            21  C8x C    21.4936  -15.0338
            22  C8x C    21.4936  -13.6357
            23  C8y C    20.2829  -12.9365
            24  C8x C    19.0721  -13.6357
            25  C8x C    19.0721  -15.0338
            26  C8y C    20.2829  -11.5384
            27  N5x N    21.4936  -10.8394
            28  C8y C    21.4936   -9.4412
            29  C8x C    20.2829   -8.7422
            30  C8x C    19.0721   -9.4412
            31  C8x C    19.0721  -10.8394
            32  X   F    22.6875   -8.7518
            33  C1y C    14.8986  -19.6350
            34  C1y C    14.0768  -20.7661
            35  N2x N    14.8986  -21.8972
            36  C1x C    14.0768  -18.5038
            37  C1x C    12.7470  -18.9360
            38  C1x C    12.7470  -20.3341
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     4   8 2
            9     5   9 2
            10    9  10 1
            11   10  11 1
            12    6  11 2
            13    9  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   19  10 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   28  32 1
            37    1  33 1
            38   33  34 1
            39   34  35 1
            40    2  35 2
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   34  38 1
///
ENTRY       D11884                      Drug
NAME        Lenrispodun phosphate (USAN)
FORMULA     C29H26FN7O. H3PO4
EXACT_MASS  605.1952
MOL_WEIGHT  605.5566
REMARK      Chemical structure group: DG03118
EFFICACY    Antiparkinsonian, Phosphodiesterase 1 inhibitor
COMMENT     Treatment of Parkinson's disease, cardiovascular diseases, and other neurological and cardiovascular diseases
TARGET      PDE1 [HSA:5136 5153 5137] [KO:K13755]
DBLINKS     CAS: 1642303-38-5
ATOM        43
            1   N4y N    16.2647  -20.1039
            2   C8y C    16.2647  -21.5000
            3   N4y N    17.4513  -22.1980
            4   C8y C    18.7078  -21.5000
            5   C8y C    18.7078  -20.1039
            6   C8y C    17.4513  -19.4059
            7   C1a C    17.4513  -23.5941
            8   O5x O    19.8945  -22.1980
            9   C8y C    19.7549  -19.1964
            10  N4y N    19.1266  -17.8702
            11  N5x N    17.7305  -18.0098
            12  N1b N    20.9416  -19.8945
            13  C8y C    22.1282  -19.1964
            14  C8x C    23.3149  -19.8945
            15  C8x C    24.5714  -19.1964
            16  C8x C    24.5714  -17.8004
            17  C8x C    23.3847  -17.1023
            18  C8x C    22.1282  -17.8004
            19  C1b C    20.3133  -17.1721
            20  C8y C    20.3133  -15.7760
            21  C8x C    21.5000  -15.0780
            22  C8x C    21.5000  -13.6819
            23  C8y C    20.3133  -12.9838
            24  C8x C    19.0568  -13.6819
            25  C8x C    19.0568  -15.0780
            26  C8y C    20.3133  -11.5877
            27  N5x N    21.5000  -10.8897
            28  C8y C    21.5000   -9.4936
            29  C8x C    20.3133   -8.7956
            30  C8x C    19.0568   -9.4936
            31  C8x C    19.0568  -10.8897
            32  X   F    22.6867   -8.7956
            33  C1y C    14.9384  -19.6153
            34  C1y C    14.1007  -20.8019
            35  N2x N    14.9384  -21.9188
            36  C1x C    14.1007  -18.4984
            37  C1x C    12.7744  -18.9870
            38  C1x C    12.7744  -20.3133
            39  P1b P    25.6200  -22.2600
            40  O1c O    25.6200  -20.8600
            41  O1c O    24.2200  -22.2600
            42  O1c O    27.0200  -22.2600
            43  O1c O    25.6200  -23.6600
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     4   8 2
            9     5   9 2
            10    9  10 1
            11   10  11 1
            12    6  11 2
            13    9  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   19  10 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   28  32 1
            37    1  33 1
            38   33  34 1
            39   34  35 1
            40    2  35 2
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   34  38 1
            45   39  40 2
            46   39  41 1
            47   39  42 1
            48   39  43 1
///
ENTRY       D11885                      Drug
NAME        Surufatinib (USAN/INN)
FORMULA     C24H28N6O3S
EXACT_MASS  480.1944
MOL_WEIGHT  480.5825
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
            FGFR1 (CD331) [HSA:2260] [KO:K04362]
            CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 1308672-74-3
ATOM        34
            1   C8y C    14.4297  -17.5874
            2   C8x C    14.4297  -18.9890
            3   C8x C    15.6435  -19.6898
            4   C8x C    16.8574  -18.9890
            5   C8y C    16.8574  -17.5874
            6   C8x C    15.6435  -16.8866
            7   C1b C    18.0899  -16.8756
            8   S4a S    19.2965  -17.5721
            9   N1b N    20.4801  -16.8885
            10  C1b C    21.6755  -17.5786
            11  C1b C    22.8648  -16.8918
            12  N1c N    24.0572  -17.5803
            13  C1a C    25.2480  -16.8927
            14  C1a C    24.0574  -18.9887
            15  O3c O    18.3053  -18.5631
            16  O3c O    19.9973  -18.7859
            17  N1b N    13.2159  -16.8866
            18  C8y C    13.2159  -15.4850
            19  N5x N    14.4464  -14.7744
            20  C8y C    14.4463  -13.3728
            21  C8x C    13.2323  -12.6721
            22  C8x C    12.0018  -13.3827
            23  N5x N    12.0020  -14.7843
            24  O2a O    15.6433  -12.6815
            25  C8y C    16.8405  -13.3727
            26  C8x C    16.8407  -14.7839
            27  C8x C    18.0546  -15.4846
            28  C8y C    19.2684  -14.7836
            29  C8y C    19.2682  -13.3724
            30  C8x C    18.0542  -12.6717
            31  N4x N    20.6107  -15.2195
            32  C8y C    21.4400  -14.0777
            33  C8x C    20.6103  -12.9361
            34  C1a C    22.8393  -14.0775
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   12  14 1
            15    8  15 2
            16    8  16 2
            17    1  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   20  24 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   28  31 1
            34   31  32 1
            35   32  33 2
            36   29  33 1
            37   32  34 1
///
ENTRY       D11886                      Drug
NAME        Daridorexant (USAN/INN)
FORMULA     C23H23ClN6O2
EXACT_MASS  450.1571
MOL_WEIGHT  450.9207
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Chemical structure group: DG03119
            Product (DG03119): D11887<US>
EFFICACY    Hypnotic, Orexin receptor antagonist
COMMENT     Treatment of insomnia disorder in adult patients
TARGET      HCRTR [HSA:3061 3062] [KO:K04238 K04239]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1505484-82-1
ATOM        32
            1   C1x C    17.7100  -15.0500
            2   C1x C    17.7100  -16.4500
            3   C1z C    19.0400  -16.8700
            4   N1y N    19.8800  -15.7500
            5   C1x C    19.0400  -14.6300
            6   C5a C    21.2800  -15.7500
            7   O5a O    21.9800  -17.0100
            8   C8y C    21.9800  -14.5600
            9   C8y C    23.3800  -14.5600
            10  C8x C    24.0800  -13.3700
            11  C8x C    23.3800  -12.1100
            12  C8x C    21.9800  -12.1100
            13  C8y C    21.2800  -13.3700
            14  O2a O    19.8800  -13.3700
            15  N4y N    24.0800  -15.7500
            16  N5x N    23.6600  -17.0800
            17  C8x C    24.7800  -17.9200
            18  C8x C    25.9000  -17.1500
            19  N5x N    25.4800  -15.8200
            20  C1a C    19.1800  -12.1800
            21  C1a C    20.2300  -17.5700
            22  C8y C    17.8500  -17.5700
            23  N5x N    17.6651  -18.9648
            24  C8y C    16.2568  -19.1997
            25  C8y C    15.5954  -17.9878
            26  N4x N    16.5387  -16.9676
            27  C8x C    14.1958  -17.9542
            28  C8x C    13.4669  -19.1494
            29  C8y C    14.1283  -20.3613
            30  C8y C    15.5279  -20.3949
            31  X   Cl   13.3829  -21.5834
            32  C1a C    16.1847  -21.5981
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   14  20 1
            23    3  21 1 #Up
            24    3  22 1 #Down
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   25  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   24  30 2
            35   29  31 1
            36   30  32 1
///
ENTRY       D11887                      Drug
NAME        Daridorexant hydrochloride (JAN/USAN);
            Quviviq (TN)
FORMULA     C23H23ClN6O2. HCl
EXACT_MASS  486.1338
MOL_WEIGHT  487.3817
CLASS       Neuropsychiatric agent
             DG03225  Orexin receptor antagonist
REMARK      Chemical structure group: DG03119
            Product (DG03119): D11887<US>
EFFICACY    Hypnotic, Orexin receptor antagonist
  DISEASE   Insomnia [DS:H01609]
COMMENT     Treatment of insomnia disorder in adult patients
TARGET      HCRTR [HSA:3061 3062] [KO:K04238 K04239]
DBLINKS     CAS: 1792993-84-0
ATOM        33
            1   C1x C    16.7455  -14.3633
            2   C1x C    16.7455  -15.7645
            3   C1z C    18.0767  -16.1849
            4   N1y N    18.9175  -15.0639
            5   C1x C    18.0767  -13.9429
            6   C5a C    20.3187  -15.0639
            7   O5a O    21.0194  -16.3251
            8   C8y C    21.0194  -13.8728
            9   C8y C    22.4207  -13.8728
            10  C8x C    23.1213  -12.6817
            11  C8x C    22.4207  -11.4205
            12  C8x C    21.0194  -11.4205
            13  C8y C    20.3187  -12.6817
            14  O2a O    18.9175  -12.6817
            15  N4y N    23.1213  -15.0639
            16  N5x N    22.7009  -16.3951
            17  C8x C    23.8220  -17.2359
            18  C8x C    24.9430  -16.4652
            19  N5x N    24.5226  -15.1340
            20  C1a C    18.2168  -11.4906
            21  C1a C    19.2678  -16.8856
            22  C8y C    16.8856  -16.8856
            23  N5x N    16.7455  -18.2869
            24  C8y C    15.2741  -18.5671
            25  C8y C    14.6435  -17.3060
            26  N4x N    15.5544  -16.3251
            27  C8x C    13.2422  -17.3060
            28  C8x C    12.5416  -18.4971
            29  C8y C    13.1722  -19.6882
            30  C8y C    14.5734  -19.7582
            31  X   Cl   12.4014  -20.9493
            32  C1a C    15.2040  -20.9493
            33  X   Cl   23.4500  -20.7200
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 2
            8     6   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   14  20 1
            23    3  21 1 #Up
            24    3  22 1 #Down
            25   22  23 2
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   22  26 1
            30   25  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   24  30 2
            35   29  31 1
            36   30  32 1
///
ENTRY       D11888                      Drug
NAME        Deutarserine (USAN)
FORMULA     C3H7NO3
EXACT_MASS  106.0489
MOL_WEIGHT  105.0926
EFFICACY    Antipsychotic
DBLINKS     CAS: 103292-62-2
ATOM        7
            1   C6a C     8.8200  -12.8100
            2   C1c C    10.0324  -13.5100
            3   O6a O     7.6076  -13.5100
            4   O6a O     8.8200  -11.4100
            5   C1b C    11.2279  -12.8196
            6   O1a O    12.4153  -13.5051
            7   N1a N    10.0325  -14.9098
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     2   7 1 #Up
///
ENTRY       D11889                      Drug
NAME        Unesblin (USAN)
FORMULA     C19H13F5N6
EXACT_MASS  420.1122
MOL_WEIGHT  420.3387
EFFICACY    Antineoplastic
TARGET      BMI1 [HSA:648] [KO:K11459]
DBLINKS     CAS: 1610964-64-1
ATOM        30
            1   C8x C     5.3200  -12.3900
            2   C8y C     5.3200  -13.7900
            3   C8x C     6.5324  -14.4900
            4   C8y C     7.7449  -13.7900
            5   C8y C     7.7449  -12.3900
            6   C8x C     6.5324  -11.6900
            7   N4y N     9.0764  -14.2226
            8   C8y C     9.8993  -13.0900
            9   N5x N     9.0764  -11.9574
            10  C1a C    11.2700  -13.0900
            11  C8y C     9.5075  -15.5494
            12  N5x N     8.5811  -16.5785
            13  C8y C     9.0138  -17.9099
            14  C8y C    10.3833  -18.2009
            15  C8y C    11.3097  -17.1718
            16  N5x N    10.8770  -15.8403
            17  X   F     4.1076  -14.4900
            18  N1a N     8.0795  -18.9479
            19  X   F    10.8134  -19.5246
            20  N1b N    12.7033  -17.4684
            21  C8y C    13.6096  -16.4622
            22  C8x C    14.9482  -16.7468
            23  C8x C    15.8850  -15.7065
            24  C8y C    15.4525  -14.3750
            25  C8x C    14.1140  -14.0903
            26  C8x C    13.1771  -15.1306
            27  C1d C    16.4097  -13.3122
            28  X   F    17.2497  -12.0998
            29  X   F    15.1973  -12.6122
            30  X   F    17.6221  -14.0122
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    2  17 1
            20   13  18 1
            21   14  19 1
            22   15  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
///
ENTRY       D11890                      Drug
NAME        Emvododstat (USAN)
FORMULA     C25H20Cl2N2O3
EXACT_MASS  466.0851
MOL_WEIGHT  467.3439
EFFICACY    Antineoplastic, Antiviral
COMMENT     Treatment of acute myeloid leukemia and COVID-19
TARGET      VEGFA [HSA:7422] [KO:K05448]
            DHODH [HSA:1723] [KO:K00254]
DBLINKS     CAS: 1256565-36-2
ATOM        32
            1   C8y C    15.7500  -16.6600
            2   C8y C    15.7500  -18.0600
            3   C1x C    16.9624  -18.7600
            4   C1x C    18.1749  -18.0600
            5   N1y N    18.1749  -16.6600
            6   C1y C    16.9624  -15.9600
            7   C8y C    16.9624  -14.5602
            8   C8x C    18.1580  -13.8697
            9   C8x C    18.1578  -12.4697
            10  C8y C    16.9453  -11.7699
            11  C8x C    15.7498  -12.4603
            12  C8x C    15.7499  -13.8603
            13  O2a O    16.9452  -10.3600
            14  C7a C    19.4060  -15.9490
            15  O6a O    20.6112  -16.6447
            16  O7a O    19.4057  -14.5601
            17  C8y C    20.6000  -13.8558
            18  C8x C    21.8054  -14.5371
            19  C8x C    23.0114  -13.8260
            20  C8y C    22.9985  -12.4260
            21  C8x C    21.7931  -11.7447
            22  C8x C    20.5871  -12.4558
            23  X   Cl   24.2122  -11.7101
            24  N4x N    14.4185  -16.2274
            25  C8y C    13.5956  -17.3600
            26  C8y C    14.4185  -18.4926
            27  C8x C    12.2033  -17.5063
            28  C8x C    11.6338  -18.7853
            29  C8y C    12.4568  -19.9179
            30  C8x C    13.8491  -19.7716
            31  X   Cl   11.8757  -21.2222
            32  C1a C    18.1537   -9.6622
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    5  14 1
            16   14  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26    1  24 1
            27   24  25 1
            28   25  26 1
            29    2  26 1
            30   25  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   26  30 2
            35   29  31 1
            36   13  32 1
///
ENTRY       D11891                      Drug
NAME        Rimtuzalcap (USAN/INN)
FORMULA     C18H24F2N6O
EXACT_MASS  378.198
MOL_WEIGHT  378.4196
EFFICACY    Nervous system disease treatment
COMMENT     Treatment of Spinocerebellar ataxia (SCA) and essential tremor (ET)
DBLINKS     CAS: 2167246-24-2
ATOM        27
            1   C8y C    13.1600  -12.0400
            2   N5x N    13.1600  -13.4400
            3   C8y C    11.9700  -14.1400
            4   N5x N    10.7100  -13.4400
            5   C8y C    10.7100  -12.0400
            6   C8x C    11.9700  -11.3400
            7   N4y N    11.9700  -15.5400
            8   C8x C    13.0900  -16.3800
            9   C8x C    12.6700  -17.7100
            10  C8y C    11.2700  -17.7100
            11  N5x N    10.7800  -16.3800
            12  N1y N     9.5200  -11.3400
            13  N1b N    14.3500  -11.3400
            14  C1y C    15.5400  -12.0400
            15  C1x C    16.7300  -11.3400
            16  C1x C    17.9900  -12.0400
            17  C1z C    17.9900  -13.4400
            18  C1x C    16.8000  -14.1400
            19  C1x C    15.5400  -13.4400
            20  X   F    19.3900  -13.4400
            21  X   F    17.9900  -14.8400
            22  C1x C     8.3300  -12.0400
            23  C1x C     7.0700  -11.3400
            24  O2x O     7.0700   -9.9400
            25  C1x C     8.2600   -9.2400
            26  C1x C     9.5200   -9.9400
            27  C1a C    10.4300  -18.8300
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    5  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   17  21 1
            24   12  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   12  26 1
            30   10  27 1
///
ENTRY       D11892                      Drug
NAME        Imsidolimab (USAN)
FORMULA     C6516H10100N1732O2018S54
EXACT_MASS  146628.5865
MOL_WEIGHT  146719.8188
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT NYWMNWVRQA PRQGLEWMGM FHPTGDVTRL
            NQKFKDRVTM TRDTSTSTVY MELSSLRSED TAVYYCARTT SMIIGGFAYW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPPCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLGK
            (Light chain)
            DIVMTQTPLS LSVTPGQPAS ISCRSSKSLL HRNAITYFYW YLHKPGQPPQ LLIYQMSNLA
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCAQNLELP LTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H134-L219, H147-H203, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'134-L'219, H'147-H'203, H'261-H'321, H'367-H'425, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Antipsoriatic, Anti-IL-36 receptor antagonist
COMMENT     Monoclonal antibody
            Treatment of patients with generalized pustular psoriasis (GPP) and palmo-plantar pustular psoriasis (PPP)
TARGET      IL1RL2 (IL-36R) [HSA:8808] [KO:K05172]
DBLINKS     CAS: 2102543-86-0
///
ENTRY       D11893                      Drug
NAME        Bintrafusp alfa (USAN/INN);
            Bintrafusp alfa (genetical recombination) (JAN)
FORMULA     C7780H12056N2092O2490S78
EXACT_MASS  177125.9283
MOL_WEIGHT  177236.563
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYIMMWVRQA PGKGLEWVSS IYPSGGITFY
            ADTVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARIK LGTVTTVDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGA GGGGSGGGGS GGGGSGGGGS GIPPHVQKSV
            NNDMIVTDNN GAVKFPQLCK FCDVRFSTCD NQKSCMSNCS ITSICEKPQE VCVAVWRKND
            ENITLETVCH DPKLPYHDFI LEDAASPKCI MKEKKKPGET FFMCSCSSDE CNDNIIFSEE
            YNTSNPD
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG GYNYVSWYQQ HPGKAPKLMI YDVSNRPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC SSYTSSSTRV FGTGTKVTVL GQPKANPTVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADGSPVK AGVETTKPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H147-H203, H223-L215, H229^H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'215, H'264-H'324, H'370-H'428, L22-L90, L138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic
COMMENT     Bifunctional fusion protein (fusion glycoprotein)
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
            TGFBR2 [HSA:7048] [KO:K04388]
DBLINKS     CAS: 1918149-01-5
///
ENTRY       D11894                      Drug
NAME        Amivantamab (USAN/INN);
            Amivantamab (genetical recombination) (JAN);
            Amivantamab-vmjw;
            Rybrevant (TN)
FORMULA     C6472H10014N1730O2023S46
EXACT_MASS  145810.1054
MOL_WEIGHT  145900.1288
SEQUENCE    (A chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS TYGMHWVRQA PGKGLEWVAV IWDDGSYKYY
            GDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDG ITMVRGVMKD YFDYWGQGTL
            VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSCDK THTCPPCPAP
            ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSREEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFLLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (B chain)
            QVQLVQSGAE VKKPGASVKV SCETSGYTFT SYGISWVRQA PGHGLEWMGW ISAYNGYTNY
            AQKLQGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARDL RGTNYFDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (C chain)
            AIQLTQSPSS LSASVGDRVT ITCRASQDIS SALVWYQQKP GKAPKLLIYD ASSLESGVPS
            RFSGSESGTD FTLTISSLQP EDFATYYCQQ FNSYPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (D chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS NWLAWFQHKP GKAPKLLIYA ASSLLSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANSFPITFGQ GTRLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A152-A208, A228-C214, A234-B228, A237-B231, A269-A329, A375-A433, B22-B96, B146-B202, B222-D214, B263-B323, B369-B427, C23-C88, C134-C194, D23-D88, D134-D194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      ATC code: L01FX18
            Product: D11894<US>
EFFICACY    Antineoplastic
  DISEASE   Non-small cell lung cancer (EGFR exon 20 insertion) [DS:H00014]
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
            EGFR [HSA:1956] [KO:K04361]
            MET [HSA:4233] [KO:K05099]
INTERACTION  
DBLINKS     CAS: 2171511-58-1
///
ENTRY       D11895                      Drug
NAME        Niraparib tosilate hydrate (JAN);
            Niraparib tosylate monohydrate;
            Zejula (TN)
FORMULA     C19H20N4O. C7H8O3S. H2O
EXACT_MASS  510.1937
MOL_WEIGHT  510.6052
CLASS       Antineoplastic
             DG02942  PARP inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XK02
            Chemical structure group: DG03120
            Product (DG03120): D11895<JP/US>
EFFICACY    Antineoplastic, PARP inhibitor
  DISEASE   Ovarian cancer [DS:H00027]
            Fallopian tube cancer [DS:H01554]
            Primary peritoneal cancer [DS:H01665]
TARGET      PARP1 [HSA:142] [KO:K24070]
            PARP2 [HSA:10038] [KO:K10798]
INTERACTION  
DBLINKS     CAS: 1613220-15-7
ATOM        36
            1   C8x C    12.1564  -16.5579
            2   C8x C    12.1564  -17.9552
            3   C8x C    13.3441  -18.6539
            4   C8y C    14.6016  -17.9552
            5   C8y C    14.6016  -16.5579
            6   C8y C    13.3441  -15.8593
            7   C8x C    15.9290  -18.3744
            8   N4y N    16.7674  -17.2566
            9   N5x N    15.9290  -16.1388
            10  C5a C    13.3441  -14.4620
            11  O5a O    12.1564  -13.7634
            12  N1a N    14.6016  -13.7634
            13  C8y C    18.0948  -17.2566
            14  C8x C    18.7935  -18.5141
            15  C8x C    20.1907  -18.5141
            16  C8y C    20.8894  -17.2566
            17  C8x C    20.1907  -16.0689
            18  C8x C    18.7935  -16.0689
            19  C1y C    22.2867  -17.2566
            20  C1x C    22.9853  -18.5141
            21  N1x N    24.3826  -18.5141
            22  C1x C    25.0812  -17.2566
            23  C1x C    24.3826  -16.0689
            24  C1x C    22.9853  -16.0689
            25  C8x C    26.7400  -16.5900
            26  C8x C    26.7400  -17.9900
            27  C8y C    27.9524  -18.6900
            28  C8x C    29.1649  -17.9900
            29  C8x C    29.1649  -16.5900
            30  C8y C    27.9524  -15.8900
            31  C1a C    27.9524  -20.0898
            32  S4a S    27.9524  -14.4902
            33  O1d O    26.5524  -14.4902
            34  O1d O    29.3524  -14.4902
            35  O1d O    27.9524  -13.0902
            36  O0  O    31.7800  -17.2200
BOND        38
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    5   9 2
            11    6  10 1
            12   10  11 2
            13   10  12 1
            14    8  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   19  16 1 #Down
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   27  31 1
            35   30  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1
///
ENTRY       D11896                      Drug
NAME        Eganelisib (USAN)
FORMULA     C30H24N8O2
EXACT_MASS  528.2022
MOL_WEIGHT  528.564
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CG [HSA:5294] [KO:K21289]
DBLINKS     CAS: 1693758-51-8
            PDB-CCD: V7Y
ATOM        40
            1   N1b N    19.3200  -24.5000
            2   C1c C    18.1300  -23.8000
            3   C8y C    18.1300  -22.4000
            4   N4y N    16.9400  -21.7000
            5   C8y C    16.9400  -20.3000
            6   C8y C    18.2000  -19.6000
            7   C8y C    19.3900  -20.3000
            8   C8x C    19.3900  -21.7000
            9   C1a C    16.8700  -24.4300
            10  C8y C    18.2000  -18.2000
            11  C8x C    19.3900  -17.5000
            12  C8x C    20.5800  -18.2000
            13  C8x C    20.5800  -19.6000
            14  C3b C    17.0100  -17.5000
            15  C3b C    15.8200  -16.8000
            16  C8y C    14.6300  -16.1000
            17  C8x C    13.3700  -16.5900
            18  N5x N    12.3900  -15.5400
            19  N4y N    13.0900  -14.2800
            20  C8x C    14.4900  -14.7000
            21  C1a C    12.5300  -13.0200
            22  O5x O    15.7500  -19.5300
            23  C8y C    15.6800  -22.3300
            24  C8x C    15.6800  -23.7300
            25  C8x C    14.4900  -24.4300
            26  C8x C    13.3000  -23.6600
            27  C8x C    13.3000  -22.2600
            28  C8x C    14.4900  -21.6300
            29  C5a C    19.3200  -25.9000
            30  C8y C    20.5100  -26.6000
            31  O5a O    18.1300  -26.6000
            32  C8y C    20.9300  -27.9300
            33  N4y N    22.3300  -27.9300
            34  N5x N    22.8200  -26.6000
            35  C8y C    21.7000  -25.7600
            36  N5x N    20.2300  -29.1200
            37  C8x C    20.9300  -30.3800
            38  C8x C    22.3300  -30.3800
            39  C8x C    23.0300  -29.1900
            40  N1a N    21.7000  -24.3600
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 2
            9     2   9 1 #Up
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15   10  14 1
            16   14  15 3
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   16  20 2
            23   19  21 1
            24    5  22 2
            25    4  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   29  30 1
            33   29  31 2
            34   29   1 1
            35   30  32 2
            36   32  33 1
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   32  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   33  39 1
            45   35  40 1
///
ENTRY       D11897            Mixture   Drug
NAME        Acetaminophen and ibuprofen
COMPONENT   Acetaminophen [DR:D00217], Ibuprofen [DR:D00126]
EFFICACY    Analgesic
DBLINKS     CAS: 462631-86-3
///
ENTRY       D11898                      Drug
NAME        Zavegepant (USAN)
FORMULA     C36H46N8O3
EXACT_MASS  638.3693
MOL_WEIGHT  638.8022
REMARK      Chemical structure group: DG03122
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Acute and preventive treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
DBLINKS     CAS: 1337918-83-8
ATOM        47
            1   C8x C     4.3400  -10.4300
            2   C8x C     4.3400  -11.8300
            3   C8x C     5.5524  -12.5300
            4   C8y C     6.7649  -11.8300
            5   C8y C     6.7649  -10.4300
            6   C8x C     5.5524   -9.7300
            7   C8x C     7.9773  -12.5300
            8   C8y C     9.1897  -11.8300
            9   C8y C     9.1897  -10.4300
            10  N4x N     7.9773   -9.7300
            11  C1y C    10.3873  -12.5215
            12  C1x C    10.3873  -13.9297
            13  C1x C    11.5998  -14.6297
            14  N1y N    12.8122  -13.9297
            15  C1x C    12.8122  -12.5215
            16  C1x C    11.5997  -11.8215
            17  C5a C    14.0231  -14.6288
            18  O5a O    15.2176  -13.9390
            19  N1b N    14.0233  -16.0298
            20  C1c C    15.2183  -16.7198
            21  C1b C    16.4050  -16.0345
            22  C5a C    15.2185  -18.1297
            23  O5a O    16.4096  -18.8174
            24  N1y N    13.9848  -18.8424
            25  C1x C    12.7784  -18.1461
            26  C1x C    11.5661  -18.8464
            27  N1y N    11.5663  -20.2464
            28  C1x C    12.7727  -20.9426
            29  C1x C    13.9850  -20.2424
            30  C1y C    10.3491  -20.9495
            31  C1x C     9.1364  -20.2498
            32  C1x C     7.9241  -20.9501
            33  N1y N     7.9244  -22.3501
            34  C1x C     9.1371  -23.0498
            35  C1x C    10.3494  -22.3495
            36  C1a C     6.7102  -23.0515
            37  C8y C    17.5967  -16.7226
            38  C8x C    17.5967  -18.1297
            39  C8y C    18.8092  -18.8297
            40  C8y C    20.0216  -18.1296
            41  C8y C    20.0215  -16.7225
            42  C8x C    18.8091  -16.0225
            43  C8x C    19.1004  -20.1991
            44  N5x N    20.4927  -20.3454
            45  N4x N    21.0621  -19.0664
            46  C1a C    21.2295  -16.0250
            47  O5x O    10.3873   -9.7385
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1
            40   33  36 1
            41   21  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   37  42 1
            48   39  43 1
            49   43  44 2
            50   44  45 1
            51   40  45 1
            52   41  46 1
            53    9  47 2
///
ENTRY       D11899                      Drug
NAME        Zavegepant hydrochloride (USAN)
FORMULA     C36H46N8O3. HCl
EXACT_MASS  674.346
MOL_WEIGHT  675.2632
REMARK      Chemical structure group: DG03122
EFFICACY    Antimigraine, Calcitonin receptor-like receptor antagonist
COMMENT     Acute and preventive treatment of migraine
TARGET      CALCRL [HSA:10203] [KO:K04577]
DBLINKS     CAS: 1414976-20-7
ATOM        48
            1   C8x C    10.1424  -10.2123
            2   C8x C    10.1424  -11.6113
            3   C8x C    11.3315  -12.3107
            4   C8y C    12.5905  -11.6113
            5   C8y C    12.5905  -10.2123
            6   C8x C    11.3315   -9.5129
            7   C8x C    13.7796  -12.3107
            8   C8y C    14.9688  -11.6113
            9   C8y C    14.9688  -10.2123
            10  N4x N    13.7796   -9.5129
            11  C1y C    16.2278  -12.3107
            12  C1x C    16.2278  -13.7097
            13  C1x C    17.4169  -14.4092
            14  N1y N    18.6060  -13.7097
            15  C1x C    18.6060  -12.3107
            16  C1x C    17.4169  -11.6113
            17  C5a C    19.8651  -14.4092
            18  O5a O    21.0542  -13.7097
            19  N1b N    19.8651  -15.8081
            20  C1c C    21.0542  -16.5076
            21  C1b C    22.2433  -15.8081
            22  C5a C    21.0542  -17.9065
            23  O5a O    22.2433  -18.6060
            24  N1y N    19.7951  -18.6760
            25  C1x C    18.6060  -17.9765
            26  C1x C    17.3470  -18.6760
            27  N1y N    17.3470  -20.0749
            28  C1x C    18.6060  -20.7744
            29  C1x C    19.7951  -20.0749
            30  C1y C    16.1579  -20.7744
            31  C1x C    14.9688  -20.0749
            32  C1x C    13.7097  -20.7744
            33  N1y N    13.7097  -22.1733
            34  C1x C    14.9688  -22.8728
            35  C1x C    16.1579  -22.1733
            36  C1a C    12.5206  -22.8728
            37  C8y C    23.4324  -16.5076
            38  C8x C    23.4324  -17.9065
            39  C8y C    24.6215  -18.6060
            40  C8y C    25.8106  -17.9065
            41  C8y C    25.8106  -16.5076
            42  C8x C    24.6215  -15.8081
            43  C8x C    24.9013  -20.0050
            44  N5x N    26.3002  -20.1449
            45  N4x N    26.8598  -18.8858
            46  C1a C    27.0697  -15.8081
            47  O5x O    16.2278   -9.5129
            48  X   Cl   26.1100  -10.5700
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   14  17 1
            20   17  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   24  29 1
            33   27  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   30  35 1
            40   33  36 1
            41   21  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   37  42 1
            48   39  43 1
            49   43  44 2
            50   44  45 1
            51   40  45 1
            52   41  46 1
            53    9  47 2
///
ENTRY       D11900                      Drug
NAME        Navafenterol (USAN)
FORMULA     C38H42N6O6S2
EXACT_MASS  742.2607
MOL_WEIGHT  742.9067
REMARK      Chemical structure group: DG03123
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist, Muscarinic acetylcholine M3 receptor antagonist
COMMENT     Maintenance treatment of patients with obstructive airways diseases (chronic obstructive pulmonary disease (COPD) or asthma)
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 1435519-06-4
ATOM        52
            1   C8y C    17.4300  -18.2700
            2   C8y C    17.4300  -19.6700
            3   C8x C    16.1700  -20.3700
            4   C8y C    14.9800  -19.6700
            5   C8x C    14.9800  -18.2700
            6   C8x C    16.1700  -17.5700
            7   C1b C    13.7900  -20.3700
            8   N1b N    12.6000  -19.6700
            9   C1b C    11.4100  -20.3700
            10  C1c C    10.2200  -19.6700
            11  C8y C     9.0300  -20.3700
            12  O1a O    10.2200  -18.2700
            13  C8x C     9.0300  -21.7700
            14  C8x C     7.7700  -22.4700
            15  C8y C     6.5800  -21.7700
            16  C8y C     6.5800  -20.3000
            17  C8y C     7.8400  -19.6700
            18  O1a O     5.3200  -22.4000
            19  N4x N     5.3900  -19.5300
            20  C8y C     5.3900  -18.1300
            21  C8x C     6.6500  -17.5000
            22  C8x C     7.8400  -18.2700
            23  O5x O     4.2000  -17.4300
            24  N5x N    18.7600  -20.0900
            25  N5x N    19.6000  -18.9700
            26  N4y N    18.7600  -17.8500
            27  C1b C    18.7600  -16.4500
            28  C1b C    19.9500  -15.7500
            29  C1b C    21.1400  -16.4500
            30  N1c N    22.3300  -15.7500
            31  C1y C    23.5481  -16.4401
            32  C1a C    22.3186  -14.3500
            33  C1x C    23.4897  -17.8494
            34  C1x C    24.7779  -18.5394
            35  C1y C    25.9845  -17.8294
            36  C1x C    25.9729  -16.4201
            37  C1x C    24.7547  -15.7301
            38  O7a O    27.2003  -18.5181
            39  C7a C    28.4144  -17.8035
            40  C1d C    29.6267  -18.4898
            41  O6a O    28.4022  -16.3801
            42  C8y C    30.8249  -17.7843
            43  C8y C    29.6385  -19.8797
            44  O1a O    30.8392  -19.1898
            45  C8x C    28.4946  -20.7260
            46  C8x C    28.9460  -22.0755
            47  C8x C    30.3689  -22.0632
            48  S2x S    30.7969  -20.7061
            49  S2x S    32.0862  -18.3330
            50  C8x C    32.9978  -17.3030
            51  C8x C    32.3000  -16.1177
            52  C8x C    30.9570  -16.4151
BOND        58
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1 #Up
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 2
            26    2  24 1
            27   24  25 2
            28   25  26 1
            29    1  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   31  30 1 #Down
            35   30  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   35  38 1 #Up
            43   38  39 1
            44   39  40 1
            45   39  41 2
            46   40  42 1
            47   40  43 1
            48   40  44 1
            49   43  45 2
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   43  48 1
            54   42  49 1
            55   49  50 1
            56   50  51 2
            57   51  52 1
            58   42  52 2
///
ENTRY       D11901                      Drug
NAME        Navafenterol saccharinate (USAN)
FORMULA     C38H42N6O6S2. C7H5NO3S
EXACT_MASS  925.2597
MOL_WEIGHT  926.0912
REMARK      Chemical structure group: DG03123
EFFICACY    Bronchodilator, beta2-Adrenergic receptor agonist, Muscarinic acetylcholine M3 receptor antagonist
COMMENT     Maintenance treatment of patients with obstructive airways diseases (chronic obstructive pulmonary disease (COPD) or asthma)
TARGET      CHRM3 [HSA:1131] [KO:K04131]
            ADRB2 [HSA:154] [KO:K04142]
DBLINKS     CAS: 1648550-37-1
ATOM        64
            1   C8y C    17.4927  -16.0233
            2   C8y C    17.4927  -17.4227
            3   C8x C    16.2332  -18.1224
            4   C8y C    15.0437  -17.4227
            5   C8x C    15.0437  -16.0233
            6   C8x C    16.2332  -15.3236
            7   C1b C    13.8542  -18.1224
            8   N1b N    12.6647  -17.4227
            9   C1b C    11.4752  -18.1224
            10  C1c C    10.2857  -17.4227
            11  C8y C     9.0962  -18.1224
            12  O1a O    10.2857  -16.0233
            13  C8x C     9.0962  -19.5218
            14  C8x C     7.8367  -20.2215
            15  C8y C     6.6472  -19.5218
            16  C8y C     6.6472  -18.0524
            17  C8y C     7.9067  -17.4227
            18  O1a O     5.3877  -20.1515
            19  N4x N     5.4577  -17.2828
            20  C8y C     5.4577  -15.8833
            21  C8x C     6.7172  -15.2536
            22  C8x C     7.9067  -16.0233
            23  O5x O     4.2682  -15.1836
            24  N5x N    18.8221  -17.8425
            25  N5x N    19.6618  -16.7230
            26  N4y N    18.8221  -15.6035
            27  C1b C    18.8221  -14.2040
            28  C1b C    20.0116  -13.5043
            29  C1b C    21.2011  -14.2040
            30  N1c N    22.3906  -13.5043
            31  C1y C    23.5801  -14.2040
            32  C1a C    22.3906  -12.1049
            33  C1x C    23.5801  -15.6035
            34  C1x C    24.8396  -16.3032
            35  C1y C    26.0291  -15.5335
            36  C1x C    26.0291  -14.1341
            37  C1x C    24.7696  -13.5043
            38  O7a O    27.2186  -16.2332
            39  C7a C    28.4781  -15.5335
            40  C1d C    29.6676  -16.2332
            41  O6a O    28.4081  -14.1341
            42  C8y C    30.8571  -15.5335
            43  C8y C    29.6676  -17.6326
            44  O1a O    30.8571  -16.9329
            45  C8x C    28.5480  -18.4723
            46  C8x C    28.9679  -19.8017
            47  C8x C    30.3673  -19.8017
            48  S2x S    30.8571  -18.4723
            49  S2x S    32.1165  -16.0933
            50  C8x C    33.0261  -15.0437
            51  C8x C    32.3264  -13.8542
            52  C8x C    30.9970  -14.1341
            53  C8y C    28.1162   -8.6180
            54  C8y C    28.1162  -10.0125
            55  S2x S    29.4409  -10.5005
            56  N1x N    30.2776   -9.3153
            57  C5x C    29.4409   -8.1997
            58  C8x C    25.6759  -10.0125
            59  C8x C    26.9309  -10.7097
            60  C8x C    26.9309   -7.9208
            61  C8x C    25.6759   -8.6180
            62  O5x O    29.7896   -6.8749
            63  O3c O    28.5345  -11.5464
            64  O3c O    30.7657  -10.9189
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1 #Up
            13   11  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   11  17 1
            19   15  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 2
            26    2  24 1
            27   24  25 2
            28   25  26 1
            29    1  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   31  30 1 #Down
            35   30  32 1
            36   31  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   31  37 1
            42   35  38 1 #Up
            43   38  39 1
            44   39  40 1
            45   39  41 2
            46   40  42 1
            47   40  43 1
            48   40  44 1
            49   43  45 2
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   43  48 1
            54   42  49 1
            55   49  50 1
            56   50  51 2
            57   51  52 1
            58   42  52 2
            59   53  54 2
            60   54  55 1
            61   55  56 1
            62   58  59 2
            63   59  54 1
            64   53  60 1
            65   60  61 2
            66   61  58 1
            67   56  57 1
            68   57  62 2
            69   57  53 1
            70   55  63 2
            71   55  64 2
///
ENTRY       D11902                      Drug
NAME        Clesacostat (USAN)
FORMULA     C28H30N4O5
EXACT_MASS  502.2216
MOL_WEIGHT  502.5616
REMARK      Chemical structure group: DG03124
EFFICACY    Acetyl-CoA carboxylase inhibitor
COMMENT     Treatment of nonalcoholic steatohepatitis (NASH)
TARGET      ACACA [HSA:31] [KO:K11262]
            ACACB [HSA:32] [KO:K01946]
DBLINKS     CAS: 1370448-25-1
ATOM        37
            1   C8x C     9.9400  -15.1200
            2   C8y C     9.9400  -16.5200
            3   C8x C    11.1300  -17.2200
            4   C8x C    12.3900  -16.5200
            5   C8y C    12.3900  -15.1200
            6   C8x C    11.1300  -14.4200
            7   C6a C     8.7500  -17.2200
            8   O6a O     7.5600  -16.5200
            9   O6a O     8.7500  -18.6200
            10  C8y C    13.5800  -14.4200
            11  C8x C    14.7700  -15.1200
            12  C8y C    16.0300  -14.4200
            13  C8x C    16.0300  -13.0200
            14  C8y C    14.8400  -12.3200
            15  N5x N    13.5800  -13.0200
            16  O2a O    14.8400  -10.9200
            17  C1a C    16.0300  -10.2200
            18  C5a C    17.2200  -15.1200
            19  N1y N    18.4100  -14.4200
            20  O5a O    17.2200  -16.5200
            21  C1x C    19.6000  -15.1200
            22  C1x C    20.8600  -14.4200
            23  C1z C    20.8600  -13.0200
            24  C1x C    19.6700  -12.3200
            25  C1x C    18.4100  -13.0200
            26  C1x C    20.8600  -11.6200
            27  C1x C    22.0500  -13.7200
            28  C8y C    23.3100  -13.0200
            29  C8y C    23.3100  -11.6200
            30  C5x C    22.0500  -10.9200
            31  O5x O    22.0328   -9.5201
            32  C8x C    24.6415  -13.4526
            33  N5x N    25.4644  -12.3200
            34  N4y N    24.6415  -11.1874
            35  C1c C    25.0703   -9.8678
            36  C1a C    26.3918   -9.4384
            37  C1a C    24.2535   -8.7436
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   19  25 1
            28   26  23 1
            29   23  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   29  34 1
            39   34  35 1
            40   35  36 1
            41   35  37 1
///
ENTRY       D11903                      Drug
NAME        Clesacostat tromethamine (USAN)
FORMULA     C28H30N4O5. C4H11NO3
EXACT_MASS  623.2955
MOL_WEIGHT  623.6966
REMARK      Chemical structure group: DG03124
EFFICACY    Acetyl-CoA carboxylase inhibitor
COMMENT     Treatment of nonalcoholic steatohepatitis (NASH)
TARGET      ACACA [HSA:31] [KO:K11262]
            ACACB [HSA:32] [KO:K01946]
DBLINKS     CAS: 2334472-62-5
ATOM        45
            1   C8x C    11.6122  -17.6281
            2   C8y C    11.6122  -19.0272
            3   C8x C    12.8014  -19.7267
            4   C8x C    14.0605  -19.0272
            5   C8y C    14.0605  -17.6281
            6   C8x C    12.8014  -16.9286
            7   C6a C    10.4230  -19.7267
            8   O6a O     9.2338  -19.0272
            9   O6a O    10.4230  -21.1258
            10  C8y C    15.2497  -16.9286
            11  C8x C    16.4389  -17.6281
            12  C8y C    17.6981  -16.9286
            13  C8x C    17.6981  -15.5295
            14  C8y C    16.5089  -14.8300
            15  N5x N    15.2497  -15.5295
            16  O2a O    16.5089  -13.4309
            17  C1a C    17.6981  -12.7314
            18  C5a C    18.8873  -17.6281
            19  N1y N    20.0765  -16.9286
            20  O5a O    18.8873  -19.0272
            21  C1x C    21.2657  -17.6281
            22  C1x C    22.5248  -16.9286
            23  C1z C    22.5248  -15.5295
            24  C1x C    21.3356  -14.8300
            25  C1x C    20.0765  -15.5295
            26  C1x C    22.5248  -14.1305
            27  C1x C    23.7140  -16.2291
            28  C8y C    24.9732  -15.5295
            29  C8y C    24.9732  -14.1305
            30  C5x C    23.7140  -13.4309
            31  O5x O    23.7140  -12.0319
            32  C8x C    26.3023  -15.9493
            33  N5x N    27.1417  -14.8300
            34  N4y N    26.3023  -13.7108
            35  C1c C    26.7220  -12.3817
            36  C1a C    28.0511  -11.9619
            37  C1a C    25.8826  -11.2624
            38  C1b C    25.2700  -19.3900
            39  C1d C    26.4824  -20.0900
            40  O1a O    24.0576  -20.0900
            41  C1b C    27.6779  -19.3996
            42  O1a O    28.8653  -20.0851
            43  C1b C    26.4825  -21.4898
            44  N1a N    26.4824  -18.6900
            45  O1a O    27.6781  -22.1802
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     7   9 2
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   19  25 1
            28   26  23 1
            29   23  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 2
            35   28  32 1
            36   32  33 2
            37   33  34 1
            38   29  34 1
            39   34  35 1
            40   35  36 1
            41   35  37 1
            42   38  39 1
            43   38  40 1
            44   39  41 1
            45   41  42 1
            46   39  43 1
            47   39  44 1
            48   43  45 1
///
ENTRY       D11904                      Drug
NAME        Zansecimab (USAN)
FORMULA     C6438H9888N1704O2034S48
EXACT_MASS  145150.9278
MOL_WEIGHT  145240.7137
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYSFT DYNMVWVRQA PGQGLEWMGY IDPYNGGTGY
            NQKFEGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARTR DRYDVWYFDV WGQGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEAAGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLG
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCKASQDVY IAVAWYQQKP GKAPKLLIYW ASTRDTGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCHQ YSSYPPTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H135-L214, H148-H204, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'135-L'214, H'148-H'204, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-angiopoietin 2 antibody
COMMENT     Monoclonal antibody
            Enhancing endothelial stabilization and prevention of acute respiratory distress syndrome (ARDS) in patients with COVID-19
TARGET      ANGPT2 [HSA:285] [KO:K05466]
DBLINKS     CAS: 2415205-37-5
///
ENTRY       D11905                      Drug
NAME        Ebvaciclib (USAN)
FORMULA     C20H27F2N5O4S
EXACT_MASS  471.1752
MOL_WEIGHT  471.5213
EFFICACY    Antineoplastic
DBLINKS     CAS: 2185857-97-8
            PDB-CCD: WG1
ATOM        32
            1   C8y C    27.5100  -16.0300
            2   C8x C    27.5100  -17.4300
            3   N5x N    28.7224  -18.1300
            4   C8y C    29.9349  -17.4300
            5   N5x N    29.9349  -16.0300
            6   C8y C    28.7224  -15.3300
            7   N1b N    31.1660  -18.1410
            8   C1y C    32.3712  -17.4453
            9   C1x C    33.5535  -18.1281
            10  C1x C    34.7660  -17.4283
            11  N1y N    34.7662  -16.0283
            12  C1x C    33.5838  -15.3455
            13  C1x C    32.3713  -16.0453
            14  S4a S    35.9956  -15.3184
            15  C1a C    37.2081  -14.6184
            16  O3c O    35.2956  -14.1059
            17  O3c O    36.6956  -16.5308
            18  N4y N    28.7224  -13.9300
            19  C8y C    27.5100  -13.2300
            20  C8y C    26.2976  -13.9300
            21  C8x C    26.2976  -15.3300
            22  C1c C    25.1021  -13.2396
            23  X   F    23.9147  -13.9251
            24  X   F    25.1020  -11.8303
            25  O5x O    27.5100  -11.8300
            26  C1y C    29.9179  -13.2396
            27  C1x C    31.2213  -13.6631
            28  C1x C    32.0294  -12.5560
            29  C1x C    31.2262  -11.4454
            30  C1z C    29.9218  -11.8661
            31  C1a C    29.9218  -10.4661
            32  O1a O    28.7094  -11.1661
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   14  16 2
            18   14  17 2
            19    6  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23    1  21 1
            24   20  22 1
            25   22  23 1
            26   22  24 1
            27   19  25 2
            28   26  18 1 #Up
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
            34   30  31 1 #Up
            35   30  32 1 #Down
///
ENTRY       D11906                      Drug
NAME        Lirentelimab (USAN)
FORMULA     C6408H9884N1700O2006S46
EXACT_MASS  144219.0824
MOL_WEIGHT  144308.221
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFSLT IYGAHWVRQA PGKGLEWVGV IWAGGSTNYN
            SALMSRFTIS KDNSKNTVYL QMNSLRAEDT AVYYCARDGS SPYYYSMEYW GQGTTVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCSATSSVS YMHWFQQKPG QAPRLLIYST SNLASGIPAR
            FSGSGSGTDF TLTISSLEPE DFAVYYCQQR SSYPFTFGPG TKLDIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bride: H22-H95, H147-H203, H223-L213, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'95, H'147-H'203, H'223-L'213, H'264-H'324, H'370-H'428, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Anti-Siglec-8 antibody
COMMENT     Monoclonal antibody
            Treatment of eosinophilic gastrointestinal diseases, systemic mastocytosis, chronic urticaria, and/or severe allergic conjunctivitis
TARGET      SIGLEC8 [HSA:27181] [KO:K06748]
DBLINKS     CAS: 2283348-97-8
///
ENTRY       D11907                      Drug
NAME        Rozibafusp alfa (USAN/INN)
FORMULA     C7020H10793N1868O2182S58
EXACT_MASS  158030.4816
MOL_WEIGHT  158128.7868
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYWMSWVRQA PGKGLEWVAY IKQDGNEKYY
            VDSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCAREG ILWFGDLPTF WGQGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSNFGTQ TYTCNVDHKP SNTKVDKTVE RKCCVECPPC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVQFNWYVD GVEVHNAKTK PREEQFNSTF
            RVVSVLTVVH QDWLNGKEYK CKVSNKGLPA PIEKTISKTK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPMLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGKGGG GGLPGCKWDL LIKQWVCDPL GSGSATGGSG
            SVASSGSGSA THLLPGCKWD LLIKQWVCDP L
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQGIS NWLAWYQQKP EKAPKSLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YDSYPRTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H135-L214, H223-H'223, H224-H'224, H227-H'227, H230-H'230, H261-H321, H367-H425, H456-H467, H497-H508, H'22-H'96, H'148-H'204, H'135-L'214, H'261-H'321, H'367-H'425, H'456-H'467, H'497-H'508, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-inflammatory
COMMENT     Fusion protein
            Treatment of inflammatory disease
TARGET      ICOSLG (CD275) [HSA:23308] [KO:K06710]
            TNFSF13B (BAFF, CD257) [HSA:10673] [KO:K05476]
DBLINKS     CAS: 2143449-47-0
///
ENTRY       D11908                      Drug
NAME        Afimetoran (USAN)
FORMULA     C26H32N6O
EXACT_MASS  444.2638
MOL_WEIGHT  444.5719
EFFICACY    Anti-inflammatory
COMMENT     Treatment of lupus
DBLINKS     CAS: 2171019-55-7
ATOM        33
            1   C8y C    17.9200  -10.2200
            2   C8y C    17.9200  -11.6200
            3   C8x C    19.1324  -12.3200
            4   N4y N    20.3449  -11.6200
            5   C8y C    20.3449  -10.2200
            6   C8y C    19.1324   -9.5200
            7   N5x N    21.6764  -12.0526
            8   C8x C    22.4993  -10.9200
            9   N5x N    21.6764   -9.7874
            10  C1a C    19.1324   -8.1202
            11  C1a C    16.7076   -9.5200
            12  C8y C    16.7076  -12.3200
            13  N4x N    15.4474  -11.7588
            14  C8y C    14.5243  -12.7839
            15  C8y C    15.2139  -13.9786
            16  C8y C    16.5632  -13.6919
            17  C8x C    13.1243  -12.7837
            18  C8x C    12.4241  -13.9961
            19  C8y C    13.1138  -15.1908
            20  C8x C    14.5138  -15.1910
            21  C1y C    12.4083  -16.4128
            22  C1x C    10.9904  -16.4133
            23  C1x C    10.2908  -17.6259
            24  N1y N    10.9912  -18.8381
            25  C1x C    12.4090  -18.8377
            26  C1x C    13.1087  -17.6250
            27  C1b C    10.2948  -20.0452
            28  C5a C     8.8902  -20.0457
            29  N1a N     8.1785  -18.8143
            30  O5a O     8.2017  -21.2391
            31  C1c C    17.6323  -14.6546
            32  C1a C    18.9779  -14.2177
            33  C1a C    17.3465  -15.9989
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 2
            19   14  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   15  20 2
            24   19  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   21  26 1
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   28  30 2
            35   16  31 1
            36   31  32 1
            37   31  33 1
///
ENTRY       D11909                      Drug
NAME        Ponsegromab (USAN)
FORMULA     C6558H10110N1718O2094S44
EXACT_MASS  147842.5145
MOL_WEIGHT  147933.5582
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFS SYNIDWVRQA PGQGLEWMGG NPIFGTAFY
            NQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYCAREA ITTVGAMDHW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPEAAGA
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCRTSQSVH NYLAWYQQKP GQAPRLLIYD ASTRADGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ FWSWPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Anti-growth differentiation factor 15 antibody
COMMENT     Monoclonal antibody
            Treatment of cachexia
TARGET      GDF15 [HSA:9518] [KO:K05504]
DBLINKS     CAS: 2368950-15-4
///
ENTRY       D11910                      Drug
NAME        Danuglipron (USAN)
FORMULA     C31H30FN5O4
EXACT_MASS  555.2282
MOL_WEIGHT  555.5994
REMARK      Chemical structure group: DG03125
EFFICACY    Antidiabetic
COMMENT     Treatment of type 2 diabetes mellitus, obesity and non-alcoholic steatohepatitis (NASH)
TARGET      GLP1R [HSA:2740] [KO:K04581]
DBLINKS     CAS: 2230198-02-2
            PDB-CCD: UK4
ATOM        41
            1   C8y C    11.1300  -13.5100
            2   C8x C    11.1300  -14.9100
            3   C8y C    12.3424  -15.6100
            4   C8y C    13.5549  -14.9100
            5   C8x C    13.5549  -13.5100
            6   C8x C    12.3424  -12.8100
            7   C3b C     9.9176  -12.8100
            8   N3a N     8.7051  -12.1100
            9   X   F    12.3424  -17.0098
            10  C1b C    14.7860  -15.6210
            11  O2a O    15.9912  -14.9253
            12  C8y C    17.1735  -15.6081
            13  C8x C    17.1734  -17.0098
            14  C8x C    18.3858  -17.7099
            15  C8x C    19.5983  -17.0100
            16  C8y C    19.5984  -15.6083
            17  N5x N    18.3860  -14.9082
            18  C1y C    20.8114  -14.9082
            19  C1x C    22.0084  -15.5996
            20  C1x C    23.2210  -14.8998
            21  N1y N    23.2212  -13.4998
            22  C1x C    22.0242  -12.8084
            23  C1x C    20.8116  -13.5082
            24  C1b C    24.4433  -12.7944
            25  C8y C    25.6523  -13.4926
            26  N4y N    25.5988  -14.9098
            27  C8y C    26.9248  -15.3993
            28  C8y C    27.8001  -14.2893
            29  N5x N    27.0149  -13.1140
            30  C1b C    24.4500  -15.6788
            31  C1y C    24.4500  -17.0788
            32  O2x O    23.4496  -18.0794
            33  C1x C    24.4502  -19.0798
            34  C1x C    25.4506  -18.0792
            35  C8x C    27.4434  -16.6997
            36  C8y C    28.8289  -16.9008
            37  C8x C    29.7041  -15.7908
            38  C8x C    29.1856  -14.4904
            39  C6a C    29.3387  -18.1782
            40  O6a O    30.7186  -18.3781
            41  O6a O    28.4581  -19.2953
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 3
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   25  29 2
            33   26  30 1
            34   31  30 1 #Down
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   31  34 1
            39   27  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   28  38 1
            44   36  39 1
            45   39  40 1
            46   39  41 2
///
ENTRY       D11911                      Drug
NAME        Danuglipron tromethamine (USAN)
FORMULA     C31H30FN5O4. C4H11NO3
EXACT_MASS  676.3021
MOL_WEIGHT  676.7344
REMARK      Chemical structure group: DG03125
EFFICACY    Antidiabetic
TARGET      GLP1R [HSA:2740] [KO:K04581]
DBLINKS     CAS: 2230198-03-3
ATOM        49
            1   C8y C     4.7922  -13.6948
            2   C8x C     4.7922  -15.0992
            3   C8y C     5.9860  -15.8015
            4   C8y C     7.1798  -15.0992
            5   C8x C     7.1798  -13.6948
            6   C8x C     5.9860  -12.9925
            7   C3b C     3.5984  -12.9925
            8   N3a N     2.3344  -12.2903
            9   X   F     5.9860  -17.2060
            10  C1b C     8.4439  -15.8015
            11  O2a O     9.6377  -15.0992
            12  C8y C    10.8315  -15.8015
            13  C8x C    10.8315  -17.2060
            14  C8x C    12.0253  -17.9082
            15  C8x C    13.2893  -17.2060
            16  C8y C    13.2893  -15.8015
            17  N5x N    12.0253  -15.0992
            18  C1y C    14.4831  -15.0992
            19  C1x C    15.6769  -15.8015
            20  C1x C    16.8707  -15.0992
            21  N1y N    16.8707  -13.6948
            22  C1x C    15.6769  -12.9925
            23  C1x C    14.4831  -13.6948
            24  C1b C    18.1348  -12.9925
            25  C8y C    19.3286  -13.6948
            26  N4y N    19.2583  -15.0992
            27  C8y C    20.5926  -15.5908
            28  C8y C    21.5055  -14.4672
            29  N5x N    20.6628  -13.2734
            30  C1b C    18.1348  -15.8717
            31  C1y C    18.1348  -17.2762
            32  O2x O    17.1516  -18.2593
            33  C1x C    18.1348  -19.2424
            34  C1x C    19.1179  -18.2593
            35  C8x C    21.1544  -16.8548
            36  C8y C    22.4886  -17.0655
            37  C8x C    23.4015  -15.9419
            38  C8x C    22.8397  -14.6779
            39  C6a C    23.0504  -18.3295
            40  O6a O    24.3847  -18.5402
            41  O6a O    22.1375  -19.4531
            42  C1b C    30.0300  -14.6300
            43  O1a O    31.2424  -15.3300
            44  C1d C    28.8176  -15.3300
            45  C1b C    27.6221  -14.6396
            46  O1a O    26.4347  -15.3251
            47  N1a N    28.8176  -13.9300
            48  C1b C    28.8176  -16.7300
            49  O1a O    30.0467  -17.4398
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 3
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   25  29 2
            33   26  30 1
            34   31  30 1 #Down
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   31  34 1
            39   27  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   28  38 1
            44   36  39 1
            45   39  40 1
            46   39  41 2
            47   42  43 1
            48   42  44 1
            49   44  45 1
            50   45  46 1
            51   44  47 1
            52   44  48 1
            53   48  49 1
///
ENTRY       D11912                      Drug
NAME        Transcrocetin (USAN)
FORMULA     C20H24O4
EXACT_MASS  328.1675
MOL_WEIGHT  328.4022
REMARK      Same as: C08588
COMMENT     Treatment of acute respiratory distress syndrome (ARDS) with COVID-19, treatment of cytokine storms
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 27876-94-4
ATOM        24
            1   C2b C    25.2902  -15.8326
            2   C2c C    26.4811  -16.5332
            3   C2b C    24.0992  -16.5332
            4   C6a C    27.7421  -15.8326
            5   C1a C    26.4811  -17.9343
            6   C2b C    22.9083  -15.8326
            7   O6a O    27.7421  -14.4315
            8   O6a O    28.9331  -16.5332
            9   C2c C    21.6473  -16.5332
            10  C2b C    20.4563  -15.8326
            11  C1a C    21.6473  -17.9343
            12  C2b C    19.2654  -16.5332
            13  C2b C    18.0044  -15.8326
            14  C2b C    16.8134  -16.5332
            15  C2c C    15.6225  -15.8326
            16  C2b C    14.3614  -16.5332
            17  C1a C    15.6225  -14.4315
            18  C2b C    13.1705  -15.8326
            19  C2b C    11.9795  -16.5332
            20  C2c C    10.7886  -15.8326
            21  C6a C     9.5276  -16.5332
            22  C1a C    10.7886  -14.4315
            23  O6a O     9.5276  -17.9343
            24  O6a O     8.3366  -15.8326
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     6   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   20  22 1
            22   21  23 2
            23   21  24 1
///
ENTRY       D11913                      Drug
NAME        Oportuzumab monatox (USAN)
FORMULA     C3072H4731N877O952S12
EXACT_MASS  69523.5397
MOL_WEIGHT  69565.5192
SEQUENCE    HHHHHHDIQM TQSPSSLSAS VGDRVTITCR STKSLLHSNG ITYLYWYQQK PGKAPKLLIY
            QMSNLASGVP SRFSSSGSGT DFTLTISSLQ PEDFATYYCA QNLEIPRTFG QGTKVELKRA
            TPSHNSHQVP SAGGPTANSG TSGSEVQLVQ SGPGLVQPGG SVRISCAASG YTFTNYGMNW
            VKQAPGKGLE WMGWINTYTG ESTYADSFKG RFTFSLDTSA SAAYLQINSL RAEDTAVYYC
            ARFAIKGDYW GQGTLLTVSS EFGGAPEFPK PSTPPGSSGL EGGSLAALTA HQACHLPLET
            FTRHRQPRGW EQLEQCGYPV QRLVALYLAA RLSWNQVDQV IRNALASPGS GGDLGEAIRE
            QPEQARLALT LAAAESERFV RQGTGNDEAG AASADVVSLT CPVAAGECAG PADSGDALLE
            RNYPTGAEFL GDGGDVSFST RGTQNWTVER LLQAHRQLEE RGYVFVGYHG TFLEAAQSIV
            FGGVRARSQD LDAIWRGFYI AGDPALAYGY AQDQEPDARG RIRNGALLRV YVPRSSLPGF
            YRTGLTLAAP EAAGEVERLI GHPLPLRLDA ITGPEEEGGR LETILGWPLA ERTVVIPSAI
            PTDPRNVGGD LDPSSIPDKE QAISALPDYA SQPGKPPHHH HHHKDEL
            (Disulfide bridge: 29-99, 166-240, 294-316, 401-408)
  TYPE      Peptide
REMARK      ATC code: L01FX16
EFFICACY    Antineoplastic
COMMENT     Fusion protein
INTERACTION  
DBLINKS     CAS: 945228-48-8
///
ENTRY       D11914                      Drug
NAME        Islatravir hydrate (JAN/USAN)
FORMULA     C12H12FN5O3. H2O
EXACT_MASS  311.103
MOL_WEIGHT  311.2691
REMARK      Chemical structure group: DG03126
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 2408129-39-3
ATOM        22
            1   N4y N    19.3654  -14.6983
            2   C8y C    20.4799  -15.5342
            3   C1y C    18.0419  -15.1162
            4   C8x C    19.8530  -13.3748
            5   C8y C    21.5944  -14.6983
            6   N5x N    20.6192  -16.9970
            7   O2x O    16.8577  -14.2803
            8   C1x C    17.5543  -16.5094
            9   N5x N    21.1765  -13.3748
            10  C8y C    22.8483  -15.2555
            11  C8y C    21.8731  -17.5543
            12  C1z C    15.7431  -15.1162
            13  C1y C    16.1611  -16.5094
            14  N5x N    22.9876  -16.7184
            15  N1a N    23.9628  -14.4893
            16  O1a O    15.3948  -17.6239
            17  C1b C    14.5589  -14.4196
            18  O1a O    13.3748  -15.1162
            19  C3b C    14.5589  -15.8128
            20  C3a C    13.3051  -16.5094
            21  X   F    22.0124  -18.9474
            22  O0  O    26.8100  -18.4100
BOND        23
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   13  16 1 #Down
            16    5   9 1
            17   11  14 1
            18   12  13 1
            19   12  17 1 #Up
            20   17  18 1
            21   12  19 1 #Down
            22   19  20 3
            23   11  21 1
///
ENTRY       D11915                      Drug
NAME        Tiomolibdate choline (JAN/USAN)
FORMULA     MoS4. (C5H14NO)2
EXACT_MASS  434.0088
MOL_WEIGHT  432.5415
EFFICACY    Antidote (copper)
COMMENT     Copper-protein binding agent for the treatment of Wilson disease
DBLINKS     CAS: 649749-10-0
ATOM        19
            1   Z   Mo   18.4800  -16.1700 #2-
            2   S0  S    18.4800  -14.9100
            3   S0  S    18.4800  -17.5000
            4   S0  S    20.5800  -16.1700
            5   S0  S    17.1500  -16.1700
            6   N1d N    25.3400  -15.6800 #+
            7   C1b C    26.5524  -16.3800
            8   C1a C    24.1276  -16.3800
            9   C1b C    27.7479  -15.6896
            10  O1a O    28.9353  -16.3751
            11  C1a C    25.3400  -17.0800
            12  C1a C    25.3400  -14.2800
            13  N1d N    25.3400  -15.6800 #+
            14  C1b C    26.5524  -16.3800
            15  C1b C    27.7479  -15.6896
            16  O1a O    28.9353  -16.3751
            17  C1a C    24.1276  -16.3800
            18  C1a C    25.3400  -17.0800
            19  C1a C    25.3400  -14.2800
BOND        16
            1     1   2 2
            2     1   3 2
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     9  10 1
            9     6  11 1
            10    6  12 1
            11   13  14 1
            12   13  17 1
            13   14  15 1
            14   15  16 1
            15   13  18 1
            16   13  19 1
BRACKET     1    22.2600  -18.7600   22.2600  -13.3700
            1    30.2400  -13.3700   30.2400  -18.7600
            1  2
  ORIGINAL  1    6   7   9  10   8  11  12
  REPEAT    1   13  14  15  16  17  18  19
///
ENTRY       D11916                      Drug
NAME        Vutrisiran sodium (JAN);
            Amvuttra (TN)
FORMULA     C530H672F9N171O323P43S6.43Na
EXACT_MASS  17281.3914
MOL_WEIGHT  17289.7661
REMARK      Chemical structure group: DG03127
            Product (DG03127): D11916<US>
EFFICACY    Gene expression regulator
  DISEASE   Polyneuropathy of hereditary transthyretin-mediated amyloidosis [DS:H00845]
COMMENT     RNA interference (RNAi) drug
            Treatment of transthyretin (TTR)-mediated amyloidosis (ATTR amyloidosis)
TARGET      TTR [HSA:7276] [KO:K20731] (mRNA)
///
ENTRY       D11917                      Drug
NAME        Vutrisiran (USAN/INN)
FORMULA     C530H715F9N171O323P43S6
EXACT_MASS  16336.1678
MOL_WEIGHT  16344.5474
REMARK      Chemical structure group: DG03127
            Product (DG03127): D11916<US>
EFFICACY    Gene expression regulator
COMMENT     RNA interference (RNAi) drug
            Treatment of transthyretin (TTR)-mediated amyloidosis (ATTR amyloidosis)
TARGET      TTR [HSA:7276] [KO:K20731] (mRNA)
DBLINKS     CAS: 1867157-35-4
///
ENTRY       D11918                      Drug
NAME        Renadirsen sodium (JAN)
FORMULA     C208H257N63O110P18S18.Na18
EXACT_MASS  6943.4861
MOL_WEIGHT  6948.1358
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
TARGET      DMD [HSA:1756] [KO:K10366] (pre-mRNA exon45)
///
ENTRY       D11919                      Drug
NAME        Fuzapladib sodium hydrate (JAN)
FORMULA     C15H19F3N3O3S. Na. H2O
EXACT_MASS  419.1103
MOL_WEIGHT  419.3949
EFFICACY    Anti-inflammatory
TARGET      ITGB2 (CD18) [HSA:3689] [KO:K06464]
            ITGAM (CD11B) [HSA:3684] [KO:K06461]
ATOM        27
            1   C8y C    20.2300  -13.7200
            2   N5x N    20.2300  -12.3200
            3   C8x C    19.0400  -11.6200
            4   C8y C    17.7800  -12.3200
            5   C8x C    17.7800  -13.7200
            6   C8y C    19.0400  -14.4200
            7   N1b N    19.0400  -15.8200
            8   N1b N    21.4200  -14.4200 #-
            9   S4a S    22.6100  -13.7200
            10  C1b C    23.8700  -13.0200
            11  O3c O    23.3100  -14.9100
            12  O3c O    21.9100  -12.5300
            13  C1a C    25.0600  -13.7200
            14  C1d C    16.5900  -11.6200
            15  X   F    15.3300  -10.9200
            16  X   F    15.8900  -12.8100
            17  X   F    17.2900  -10.4300
            18  C5a C    17.8247  -16.5151
            19  C1y C    16.6363  -15.8223
            20  O5a O    17.8189  -17.9197
            21  C1x C    16.6421  -14.4201
            22  C1x C    15.4325  -13.7151
            23  C1x C    14.2172  -14.4101
            24  C1x C    14.2114  -15.8122
            25  C1x C    15.4209  -16.5173
            26  Z   Na   21.0000  -16.2400 #+
            27  O0  O    25.6200  -17.9900
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    9  12 2
            13   10  13 1
            14    4  14 1
            15   14  15 1
            16   14  16 1
            17   14  17 1
            18    7  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   19  25 1
///
ENTRY       D11920                      Drug
NAME        Pimitespib (JAN);
            Jeselhy (TN)
FORMULA     C25H26N8O
EXACT_MASS  454.223
MOL_WEIGHT  454.5269
CLASS       Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
            Transporter inhibitor
             DG02864  SLC47A1 inhibitor
             DG03110  SLC47A2 inhibitor
REMARK      Therapeutic category: 4291
            Product: D11920<JP>
EFFICACY    Antineoplastic, Hsp 90 inhibitor
TARGET      HSP90 [HSA:3320 3326 7184] [KO:K04079 K09487]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
            Transporter inhibition: SLC47A1 [HSA:55244], SLC47A2 [HSA:146802]
ATOM        34
            1   C8x C    11.8663  -12.0687
            2   C8x C    13.2476  -11.8010
            3   C8y C    14.1867  -12.8393
            4   C8y C    13.8142  -14.1389
            5   C8y C    12.4394  -14.4763
            6   N5x N    11.5003  -13.4380
            7   C8y C    14.4873  -15.3423
            8   N5x N    13.6013  -16.4080
            9   N4y N    12.2889  -15.8961
            10  C8y C    11.0855  -16.5692
            11  C8x C    11.0741  -17.9697
            12  C8x C     9.9471  -18.7125
            13  C8y C     8.6916  -18.0548
            14  C8x C     8.7027  -16.6479
            15  C8y C     9.8996  -15.9051
            16  C5a C     7.5579  -18.7215
            17  O5a O     7.5468  -20.1285
            18  N1a N     6.3023  -18.0638
            19  C1b C     9.8410  -14.5046
            20  C1a C     8.5790  -13.7772
            21  C1c C    15.9071  -15.4928
            22  C1a C    16.5169  -16.7723
            23  C1a C    16.7171  -14.3638
            24  N4y N    15.5616  -12.5019
            25  C8x C    16.1431  -11.1830
            26  N5x N    17.5629  -11.3335
            27  C8y C    17.8306  -12.7148
            28  C8x C    16.6337  -13.4576
            29  C8y C    19.1431  -13.2267
            30  C8x C    20.2703  -12.4903
            31  N5x N    21.3424  -13.4460
            32  N4y N    20.8241  -14.6888
            33  C8x C    19.4108  -14.6080
            34  C1a C    21.5669  -15.8857
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 2
            20   16  18 1
            21   15  19 1
            22   19  20 1
            23    7  21 1
            24   21  22 1
            25   21  23 1
            26    3  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   24  28 1
            32   27  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 1
            37   29  33 2
            38   32  34 1
///
ENTRY       D11921                      Drug
NAME        Odesivimab (USAN);
            Odesivimab-ebgn
FORMULA     C6506H10024N1720O2030S42
EXACT_MASS  146072.2291
MOL_WEIGHT  146162.2408
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS SYDMHWVRQA TGKGLEWVSA IGTAGDTYYP
            GSVKGRFTIS RENAKNSLYL QMNSLRAGDT AVYYCARTWF GELYFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY LPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSVL YSSNNKNYLA WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTEFTLT ITSLQAEDVA VYYCQQYYSS PLTFGGGTKV EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H95, H145-H201, H221-L220, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'95, H'145-H'201, H'221-L'220, H'262-H'322, H'368-H'426, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
REMARK      Product (mixture): D11922<US>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of Ebola virus disease
TARGET      Zaire ebolavirus glycoprotein [KO:K24534]
DBLINKS     CAS: 2135632-30-1
///
ENTRY       D11922            Mixture   Drug
NAME        Atoltivimab, maftivimab and odesivimab;
            atoltivimab, maftivimab, and odesivimab-ebgn;
            Inmazeb (TN)
COMPONENT   Atoltivimab [DR:D11468], Maftivimab [DR:D11450], odesivimab [DR:D11921]
REMARK      Product: D11922<US>
EFFICACY    Antiviral
  DISEASE   Zaire ebolavirus infection [DS:H00283]
TARGET      Zaire ebolavirus glycoprotein [KO:K24534]
///
ENTRY       D11923                      Drug
NAME        Lobeglitazone (INN)
FORMULA     C24H24N4O5S
EXACT_MASS  480.1467
MOL_WEIGHT  480.5362
CLASS       Antidiabetic agent
             DG01685  Insulin sensitizer
              DG01795  PPAR gamma agonist
               DG01683  Thiazolidinedione
             DG02044  Hypoglycemic agent
              DG01683  Thiazolidinedione
REMARK      ATC code: A10BG04
EFFICACY    Antidiabetic, Peroxisome proliferator-activated receptor (PPAR) gamma agonist
COMMENT     Thiazolidinedione derivative
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
INTERACTION  
DBLINKS     CAS: 607723-33-1
ATOM        34
            1   O2a O    20.4840  -15.5117
            2   C8y C    21.6643  -14.7480
            3   C8x C    21.6643  -13.3594
            4   C8x C    22.9140  -12.6651
            5   C8y C    24.0943  -13.3594
            6   C8x C    24.0943  -14.7480
            7   C8x C    22.9140  -15.5117
            8   C1b C    25.2746  -12.6651
            9   C1y C    26.5243  -13.3594
            10  S2x S    27.8434  -12.9429
            11  C5x C    28.6071  -14.0537
            12  N1x N    27.8434  -15.2340
            13  C5x C    26.5243  -14.6786
            14  C1b C    20.4840  -16.9002
            15  C1b C    19.3038  -17.5946
            16  N1c N    18.1234  -16.9002
            17  C8y C     9.6533  -19.0526
            18  C8x C     9.6533  -17.6640
            19  C8x C    10.9030  -16.9002
            20  C8y C    12.1526  -17.6640
            21  C8x C    12.1526  -19.0526
            22  C8x C    10.9030  -19.7468
            23  O2a O     8.4729  -19.7468
            24  C1a C     7.2927  -19.0526
            25  O2a O    13.3330  -16.9002
            26  C8y C    14.5132  -17.6640
            27  C8x C    15.6935  -16.9002
            28  C8y C    16.9432  -17.6640
            29  N5x N    16.9432  -19.0526
            30  C8x C    15.7629  -19.7468
            31  N5x N    14.5132  -19.0526
            32  C1a C    18.1234  -15.5117
            33  O5x O    25.3674  -15.4466
            34  O5x O    29.9955  -14.1042
BOND        37
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     5   8 1
            9     9   8 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   17  23 1
            25   23  24 1
            26   20  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   26  31 1
            34   28  16 1
            35   16  32 1
            36   13  33 2
            37   11  34 2
///
ENTRY       D11924                      Drug
NAME        Beinaglutide (INN)
FORMULA     C149H225N39O46
EXACT_MASS  3296.6466
MOL_WEIGHT  3298.6145
SEQUENCE    HAEGTFTSDV SSYLEGQAAK EFIAWLVKGR
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
REMARK      ATC code: A10BJ07
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
COMMENT     Human glucagon-like peptide 1 (GLP-1) [CPD:C16048] analog
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 123475-27-4
///
ENTRY       D11925                      Drug
NAME        Lumasiran (USAN/INN)
FORMULA     C530H712F10N173O320P43S6
EXACT_MASS  16332.1641
MOL_WEIGHT  16340.5372
REMARK      ATC code: A16AX18
            Chemical structure group: DG03131
            Product (DG03131): D11926<US>
EFFICACY    Oxalate production reduction
COMMENT     RNA interference (RNAi) drug
            Treatment of primary hyperoxaluria type 1
TARGET      HAO1 [HSA:54363] [KO:K11517] (mRNA)
DBLINKS     CAS: 1834610-13-7
///
ENTRY       D11926                      Drug
NAME        Lumasiran sodium;
            Oxlumo (TN)
FORMULA     C530H669F10N173O320P43S6Na43
EXACT_MASS  17277.3877
MOL_WEIGHT  17285.7558
REMARK      ATC code: A16AX18
            Chemical structure group: DG03131
            Product (DG03131): D11926<US>
EFFICACY    Oxalate production reduction
  DISEASE   Primary hyperoxaluria type 1 [DS:H00117]
COMMENT     RNA interference (RNAi) drug
TARGET      HAO1 [HSA:54363] [KO:K11517] (mRNA)
///
ENTRY       D11927                      Drug
NAME        Setmelanotide (USAN/INN);
            Imcivree (TN)
FORMULA     C49H68N18O9S2
EXACT_MASS  1116.4858
MOL_WEIGHT  1117.3094
REMARK      ATC code: A08AA12
            Chemical structure group: DG03132
            Product (DG03132): D11927<US>
EFFICACY    Antiobesity, Melanocortin receptor 4 agonist
COMMENT     Treatment of obesity
TARGET      MC4R [HSA:4160] [KO:K04202]
DBLINKS     CAS: 920014-72-8
ATOM        78
            1   C1a C    13.3000  -18.4800
            2   C1c C    14.5600  -19.2500
            3   N1b N    15.7500  -18.4800
            4   N1a N    18.1300  -18.4800
            5   C5a C    19.3200  -19.2500
            6   C1c C    20.5100  -18.4800
            7   N1b N    21.7700  -19.2500
            8   C5a C    14.5600  -20.6500
            9   N1b N    15.7500  -21.3500
            10  O5a O    13.3000  -21.3500
            11  C1c C    15.7500  -22.7500
            12  C5a C    15.7500  -17.0800
            13  O5a O    14.4900  -16.4500
            14  C1b C    20.5100  -17.0800
            15  O5a O    19.3200  -20.6500
            16  C5a C    21.7700  -20.6500
            17  C1c C    22.9600  -21.3500
            18  O5a O    20.5800  -21.3500
            19  C1b C    24.0800  -20.6500
            20  N1b N    22.9600  -22.7500
            21  C5a C    21.7700  -23.4500
            22  O5a O    20.5100  -22.7500
            23  C1c C    21.7700  -24.7800
            24  C8y C    25.2000  -21.3500
            25  C8x C    25.2000  -22.7500
            26  N4x N    26.6000  -23.1000
            27  C8y C    27.3700  -22.0500
            28  C8y C    26.6000  -20.8600
            29  C8x C    28.7700  -22.0500
            30  C8x C    29.4700  -20.7900
            31  C8x C    28.7700  -19.6000
            32  C8x C    27.3700  -19.6000
            33  C1b C    22.9600  -25.4800
            34  N1b N    20.5800  -25.4800
            35  C5a C    19.3200  -24.7800
            36  C1c C    18.1300  -25.4800
            37  O5a O    19.3200  -23.4500
            38  C1b C    24.1500  -24.7800
            39  C1b C    25.2000  -25.4800
            40  N1b N    26.4600  -24.7800
            41  C2c C    27.6500  -25.4800
            42  N1a N    28.8400  -24.7800
            43  N2a N    27.6500  -26.8800
            44  N1b N    16.9400  -24.7800
            45  C1b C    18.1300  -26.8800
            46  C8y C    19.3900  -27.5800
            47  C8x C    19.3900  -28.9800
            48  C8x C    20.5800  -29.6800
            49  C8x C    21.8400  -28.9800
            50  C8x C    21.8400  -27.5800
            51  C8x C    20.5800  -26.8800
            52  C5a C    16.9400  -23.4500
            53  O5a O    18.2000  -22.6800
            54  C1b C    14.5600  -23.4500
            55  C8y C    14.5600  -24.7800
            56  C8x C    13.4400  -25.6200
            57  N5x N    13.8600  -26.9500
            58  C8x C    15.2600  -26.9500
            59  N4x N    15.6800  -25.5500
            60  C1c C    16.9400  -16.3100
            61  S3a S    19.3200  -16.3100
            62  S3a S    19.3200  -14.9100
            63  C1b C    16.9400  -14.9100
            64  N1b N    15.7500  -15.6100
            65  C5a C    15.7500  -14.2100
            66  C1c C    14.4900  -13.5100
            67  O5a O    16.9400  -13.5100
            68  N1b N    13.3000  -14.2800
            69  C1b C    14.4900  -12.1100
            70  C5a C    12.1100  -13.5800
            71  C1a C    10.9200  -14.2800
            72  O5a O    12.1100  -12.1800
            73  C1b C    15.6800  -11.4100
            74  C1b C    16.8700  -12.1100
            75  N1b N    18.0600  -11.4100
            76  C2c C    19.2500  -12.1100
            77  N1a N    20.4400  -11.4100
            78  N2a N    19.2500  -13.5100
BOND        82
            1     2   1 1 #Up
            2     2   3 1
            3     4   5 1
            4     6   5 1 #Down
            5     6   7 1
            6     2   8 1
            7     8   9 1
            8     8  10 2
            9     9  11 1
            10    3  12 1
            11   12  13 2
            12    6  14 1
            13    5  15 2
            14    7  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 1 #Down
            18   17  20 1
            19   20  21 1
            20   21  22 2
            21   21  23 1
            22   19  24 1
            23   24  25 2
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   24  28 1
            28   27  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  28 2
            33   23  33 1 #Down
            34   23  34 1
            35   34  35 1
            36   35  36 1
            37   35  37 2
            38   33  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   41  43 2
            44   36  44 1
            45   36  45 1 #Up
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   50  51 2
            52   46  51 1
            53   44  52 1
            54   52  11 1
            55   52  53 2
            56   11  54 1 #Down
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   55  59 1
            63   12  60 1
            64   61  14 1
            65   61  62 1
            66   60  63 1
            67   62  63 1
            68   60  64 1 #Up
            69   64  65 1
            70   65  66 1
            71   65  67 2
            72   66  68 1 #Up
            73   66  69 1
            74   68  70 1
            75   70  71 1
            76   70  72 2
            77   69  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   76  78 2
///
ENTRY       D11928                      Drug
NAME        Setmelanotide acetate;
            Imcivree (TN)
FORMULA     C49H68N18O9S2. (C2H4O2)x
REMARK      ATC code: A08AA12
            Chemical structure group: DG03132
            Product (DG03132): D11927<US>
EFFICACY    Antiobesity, Melanocortin 4 receptor agonist
  DISEASE   Gentic obesity [DS:H02106]
            Leptin receptor deficiency [DS:H02060]
            Proprotein convertase subtilisin/kexin type 1 deficiency [DS:H02105]
COMMENT     Indicated for chronic weight management
TARGET      MC4R [HSA:4160] [KO:K04202]
ATOM        82
            1   C1a C    11.7838  -14.0985
            2   C1c C    13.0463  -14.8700
            3   N1b N    14.1686  -14.0985
            4   N1a N    16.5534  -14.0985
            5   C5a C    17.7458  -14.8700
            6   C1c C    18.9382  -14.0985
            7   N1b N    20.2007  -14.8700
            8   C5a C    13.0463  -16.2728
            9   N1b N    14.1686  -16.9742
            10  O5a O    11.7838  -16.9742
            11  C1c C    14.1686  -18.3770
            12  C5a C    14.1686  -12.6956
            13  O5a O    12.9762  -12.0644
            14  C1b C    18.9382  -12.6956
            15  O5a O    17.7458  -16.2728
            16  C5a C    20.2007  -16.2728
            17  C1c C    21.3931  -16.9742
            18  O5a O    19.0083  -16.9742
            19  C1b C    22.5154  -16.2728
            20  N1b N    21.3931  -18.3770
            21  C5a C    20.2007  -19.0785
            22  O5a O    18.9382  -18.3770
            23  C1c C    20.2007  -20.4111
            24  C8y C    23.6376  -16.9742
            25  C8x C    23.6376  -18.3770
            26  N4x N    24.9703  -18.7277
            27  C8y C    25.7418  -17.6756
            28  C8y C    24.9703  -16.4832
            29  C8x C    27.1446  -17.6756
            30  C8x C    27.8461  -16.4131
            31  C8x C    27.1446  -15.2207
            32  C8x C    25.7418  -15.2207
            33  C1b C    21.3931  -21.1125
            34  N1b N    19.0083  -21.1125
            35  C5a C    17.7458  -20.4111
            36  C1c C    16.5534  -21.1125
            37  O5a O    17.7458  -19.0785
            38  C1b C    22.5855  -20.4111
            39  C1b C    23.6376  -21.1125
            40  N1b N    24.8300  -20.4111
            41  C2c C    26.0224  -21.1125
            42  N1a N    27.2148  -20.4111
            43  N2a N    26.0224  -22.4452
            44  N1b N    15.3610  -20.4111
            45  C1b C    16.5534  -22.4452
            46  C8y C    17.8159  -23.1466
            47  C8x C    17.8159  -24.5494
            48  C8x C    19.0083  -25.2508
            49  C8x C    20.2708  -24.5494
            50  C8x C    20.2708  -23.1466
            51  C8x C    19.0083  -22.4452
            52  C5a C    15.3610  -19.0785
            53  O5a O    16.6235  -18.3069
            54  C1b C    13.0463  -19.0785
            55  C8y C    13.0463  -20.4111
            56  C8x C    11.9241  -21.2528
            57  N5x N    12.3449  -22.5154
            58  C8x C    13.7477  -22.5154
            59  N4x N    14.1686  -21.1827
            60  C1c C    15.3610  -11.9241
            61  S3a S    17.7458  -11.9241
            62  S3a S    17.7458  -10.5914
            63  C1b C    15.3610  -10.5914
            64  N1b N    14.1686  -11.2928
            65  C5a C    14.1686   -9.8900
            66  C1c C    12.9762   -9.1886
            67  O5a O    15.3610   -9.1886
            68  N1b N    11.7838   -9.9601
            69  C1b C    12.9762   -7.7858
            70  C5a C    10.5914   -9.2587
            71  C1a C     9.3990   -9.9601
            72  O5a O    10.5914   -7.8559
            73  C1b C    14.1686   -7.0844
            74  C1b C    15.2908   -7.7858
            75  N1b N    16.4832   -7.0844
            76  C2c C    17.6756   -7.7858
            77  N1a N    18.8680   -7.0844
            78  N2a N    17.6756   -9.1886
            79  C6a C    26.0400  -11.0600
            80  C1a C    27.2524  -11.7600
            81  O6a O    24.8276  -11.7600
            82  O6a O    26.0400   -9.6600
BOND        85
            1     2   1 1 #Up
            2     2   3 1
            3     4   5 1
            4     6   5 1 #Down
            5     6   7 1
            6     2   8 1
            7     8   9 1
            8     8  10 2
            9     9  11 1
            10    3  12 1
            11   12  13 2
            12    6  14 1
            13    5  15 2
            14    7  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 1 #Down
            18   17  20 1
            19   20  21 1
            20   21  22 2
            21   21  23 1
            22   19  24 1
            23   24  25 2
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   24  28 1
            28   27  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  28 2
            33   23  33 1 #Down
            34   23  34 1
            35   34  35 1
            36   35  36 1
            37   35  37 2
            38   33  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   41  43 2
            44   36  44 1
            45   36  45 1 #Up
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   50  51 2
            52   46  51 1
            53   44  52 1
            54   52  11 1
            55   52  53 2
            56   11  54 1 #Down
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   55  59 1
            63   12  60 1
            64   61  14 1
            65   61  62 1
            66   60  63 1
            67   62  63 1
            68   60  64 1 #Up
            69   64  65 1
            70   65  66 1
            71   65  67 2
            72   66  68 1 #Up
            73   66  69 1
            74   68  70 1
            75   70  71 1
            76   70  72 2
            77   69  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   76  78 2
            83   79  80 1
            84   79  81 1
            85   79  82 2
BRACKET     1    22.9600  -12.7400   22.9600   -8.4000
            1    29.2600   -8.4000   29.2600  -12.7400
            1  x
  ORIGINAL  1   79  80  81  82
  REPEAT    1 
///
ENTRY       D11929                      Drug
NAME        Setmelanotide hydrochloride (USAN)
FORMULA     C49H68N18O9S2. xHCl
REMARK      ATC code: A08AA12
            Chemical structure group: DG03132
            Product (DG03132): D11927<US>
EFFICACY    Antiobesity, Melanocortin receptor 4 agonist
COMMENT     Treatment of obesity
TARGET      MC4R [HSA:4160] [KO:K04202]
DBLINKS     CAS: 2324799-41-7
ATOM        79
            1   C1a C    11.7838  -14.0985
            2   C1c C    13.0463  -14.8700
            3   N1b N    14.1686  -14.0985
            4   N1a N    16.5534  -14.0985
            5   C5a C    17.7458  -14.8700
            6   C1c C    18.9382  -14.0985
            7   N1b N    20.2007  -14.8700
            8   C5a C    13.0463  -16.2728
            9   N1b N    14.1686  -16.9742
            10  O5a O    11.7838  -16.9742
            11  C1c C    14.1686  -18.3770
            12  C5a C    14.1686  -12.6956
            13  O5a O    12.9762  -12.0644
            14  C1b C    18.9382  -12.6956
            15  O5a O    17.7458  -16.2728
            16  C5a C    20.2007  -16.2728
            17  C1c C    21.3931  -16.9742
            18  O5a O    19.0083  -16.9742
            19  C1b C    22.5154  -16.2728
            20  N1b N    21.3931  -18.3770
            21  C5a C    20.2007  -19.0785
            22  O5a O    18.9382  -18.3770
            23  C1c C    20.2007  -20.4111
            24  C8y C    23.6376  -16.9742
            25  C8x C    23.6376  -18.3770
            26  N4x N    24.9703  -18.7277
            27  C8y C    25.7418  -17.6756
            28  C8y C    24.9703  -16.4832
            29  C8x C    27.1446  -17.6756
            30  C8x C    27.8461  -16.4131
            31  C8x C    27.1446  -15.2207
            32  C8x C    25.7418  -15.2207
            33  C1b C    21.3931  -21.1125
            34  N1b N    19.0083  -21.1125
            35  C5a C    17.7458  -20.4111
            36  C1c C    16.5534  -21.1125
            37  O5a O    17.7458  -19.0785
            38  C1b C    22.5855  -20.4111
            39  C1b C    23.6376  -21.1125
            40  N1b N    24.8300  -20.4111
            41  C2c C    26.0224  -21.1125
            42  N1a N    27.2148  -20.4111
            43  N2a N    26.0224  -22.4452
            44  N1b N    15.3610  -20.4111
            45  C1b C    16.5534  -22.4452
            46  C8y C    17.8159  -23.1466
            47  C8x C    17.8159  -24.5494
            48  C8x C    19.0083  -25.2508
            49  C8x C    20.2708  -24.5494
            50  C8x C    20.2708  -23.1466
            51  C8x C    19.0083  -22.4452
            52  C5a C    15.3610  -19.0785
            53  O5a O    16.6235  -18.3069
            54  C1b C    13.0463  -19.0785
            55  C8y C    13.0463  -20.4111
            56  C8x C    11.9241  -21.2528
            57  N5x N    12.3449  -22.5154
            58  C8x C    13.7477  -22.5154
            59  N4x N    14.1686  -21.1827
            60  C1c C    15.3610  -11.9241
            61  S3a S    17.7458  -11.9241
            62  S3a S    17.7458  -10.5914
            63  C1b C    15.3610  -10.5914
            64  N1b N    14.1686  -11.2928
            65  C5a C    14.1686   -9.8900
            66  C1c C    12.9762   -9.1886
            67  O5a O    15.3610   -9.1886
            68  N1b N    11.7838   -9.9601
            69  C1b C    12.9762   -7.7858
            70  C5a C    10.5914   -9.2587
            71  C1a C     9.3990   -9.9601
            72  O5a O    10.5914   -7.8559
            73  C1b C    14.1686   -7.0844
            74  C1b C    15.2908   -7.7858
            75  N1b N    16.4832   -7.0844
            76  C2c C    17.6756   -7.7858
            77  N1a N    18.8680   -7.0844
            78  N2a N    17.6756   -9.1886
            79  X   Cl   26.6700  -10.0100
BOND        82
            1     2   1 1 #Up
            2     2   3 1
            3     4   5 1
            4     6   5 1 #Down
            5     6   7 1
            6     2   8 1
            7     8   9 1
            8     8  10 2
            9     9  11 1
            10    3  12 1
            11   12  13 2
            12    6  14 1
            13    5  15 2
            14    7  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 1 #Down
            18   17  20 1
            19   20  21 1
            20   21  22 2
            21   21  23 1
            22   19  24 1
            23   24  25 2
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   24  28 1
            28   27  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  28 2
            33   23  33 1 #Down
            34   23  34 1
            35   34  35 1
            36   35  36 1
            37   35  37 2
            38   33  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   41  43 2
            44   36  44 1
            45   36  45 1 #Up
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   50  51 2
            52   46  51 1
            53   44  52 1
            54   52  11 1
            55   52  53 2
            56   11  54 1 #Down
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   55  59 1
            63   12  60 1
            64   61  14 1
            65   61  62 1
            66   60  63 1
            67   62  63 1
            68   60  64 1 #Up
            69   64  65 1
            70   65  66 1
            71   65  67 2
            72   66  68 1 #Up
            73   66  69 1
            74   68  70 1
            75   70  71 1
            76   70  72 2
            77   69  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   76  77 1
            82   76  78 2
BRACKET     1    24.5000  -10.8500   24.5000   -8.9600
            1    28.2800   -8.9600   28.2800  -10.8500
            1  x
  ORIGINAL  1   79
  REPEAT    1 
///
ENTRY       D11930                      Drug
NAME        Betibeglogene autotemcel (USAN/INN);
            Zynteglo (TN)
REMARK      ATC code: B06AX02
            Product: D11930<US>
EFFICACY    Hematologic disease therapeutic agent
  DISEASE   beta-Thalassemia [DS:H00228]
COMMENT     Cellular therapy product
            Treatment of betathalassemia
TARGET      CD34 [HSA:947] [KO:K06474]
///
ENTRY       D11931                      Drug
NAME        Inclisiran (USAN/INN);
            Leqvio (TN)
FORMULA     C529H707F12N176O316P43S6
EXACT_MASS  16331.1514
MOL_WEIGHT  16339.5061
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG03128  Anti-PCSK9 antibody and siRNA
REMARK      ATC code: C10AX16
            Chemical structure group: DG03216
            Product (DG03216): D12293<US>
EFFICACY    Antihyperlipidemic, Translation inhibitor
  DISEASE   Heterozygous familial hypercholesterolemia [DS:H00155]
            Atherosclerotic cardiovascular disease [DS:H02505]
COMMENT     RNA interference (RNAi) drug
            Treatment of hypercholesterolemia
TARGET      PCSK9 [HSA:255738] [KO:K13050]
DBLINKS     CAS: 1639324-58-5
            ChEBI: 176399
///
ENTRY       D11932            Mixture   Drug
NAME        Halobetasol and tazarotene;
            Ulobetsol and tazarotene;
            Duobrii (TN)
COMPONENT   (Halobetasol propionate [DR:D04409] | Ulobetasol [DR:D08660]), Tazarotene [DR:D01132]
REMARK      ATC code: D05AX55
            Product: D11932<US>
EFFICACY    Anti-inflammatory
  DISEASE   Plaque psoriasis [DS:H01656]
///
ENTRY       D11933                      Drug
NAME        Levonadifloxacin (INN)
FORMULA     C19H21FN2O4
EXACT_MASS  360.1485
MOL_WEIGHT  360.3794
CLASS       Antibacterial
             DG01550  Quinolone
              DG01549  Fluoroquinolone
REMARK      ATC code: J01MA24
EFFICACY    Antibacterial, Nucleic acid biosynthesis inhibitor
COMMENT     Fluoroquinolones
TARGET      DNA gyrase [KO:K02469 K02470]
INTERACTION  
DBLINKS     CAS: 154357-42-3
ATOM        26
            1   C8y C    17.4300  -15.1200
            2   C8y C    17.4300  -16.5200
            3   C8x C    18.6200  -14.4200
            4   C8y C    19.8100  -15.1200
            5   C8x C    22.2600  -16.5200
            6   C8y C    22.2600  -15.1200
            7   C8y C    21.0700  -14.4200
            8   C8y C    19.8100  -16.5200
            9   C8y C    18.6200  -17.2200
            10  C1x C    18.6200  -18.6200
            11  C1x C    19.8100  -19.3200
            12  C1y C    21.0000  -18.6200
            13  N4y N    21.0000  -17.2200
            14  C6a C    23.4500  -14.4200
            15  O6a O    24.7100  -15.1200
            16  O6a O    23.4500  -13.0200
            17  O5x O    21.0700  -13.0200
            18  X   F    16.1700  -14.4200
            19  N1y N    16.1700  -17.2200
            20  C1a C    22.2600  -19.3200
            21  C1x C    14.9800  -16.5200
            22  C1x C    13.7900  -17.2200
            23  C1y C    13.7900  -18.6200
            24  C1x C    14.9800  -19.3200
            25  C1x C    16.1700  -18.6200
            26  O1a O    12.5300  -19.3200
BOND        29
            1    11  12 1
            2    12  13 1
            3    13   8 1
            4    13   5 1
            5     6  14 1
            6     5   6 2
            7    14  15 1
            8     6   7 1
            9    14  16 2
            10    7   4 1
            11    7  17 2
            12    3   1 2
            13    1  18 1
            14    2  19 1
            15    1   2 1
            16   12  20 1 #Up
            17    2   9 2
            18    4   3 1
            19    4   8 2
            20    8   9 1
            21    9  10 1
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  19 1
            28   10  11 1
            29   23  26 1
///
ENTRY       D11934            Mixture   Drug
NAME        Pertuzumab, trastuzumab and hyaluronidase;
            Pertuzumab, trastuzumab and hyaluronidase-zzxf;
            Phesgo (TN)
COMPONENT   Pertuzumab [DR:D05446], Trastuzumab [DR:D03257], Hyaluronidase [DR:D04456]
REMARK      ATC code: L01XY02
            Product: D11934<US>
EFFICACY    Antineoplastic
  DISEASE   Breast cancer [DS:H00031]
INTERACTION  
///
ENTRY       D11935                      Drug
NAME        Enzastaurin (USAN/INN)
FORMULA     C32H29N5O2
EXACT_MASS  515.2321
MOL_WEIGHT  515.605
REMARK      Chemical structure group: DG03140
EFFICACY    Antineoplastic, Protein kinase C inhibitor
TARGET      PRKCB [HSA:5579] [KO:K19662]
DBLINKS     CAS: 170364-57-5
ATOM        39
            1   C2y C    13.7714  -15.4491
            2   C2y C    13.7714  -16.8473
            3   C5x C    12.4432  -17.2667
            4   N1x N    11.6043  -16.1482
            5   C5x C    12.4432  -15.0297
            6   O5x O    12.0238  -13.7015
            7   O5x O    12.0238  -18.5949
            8   C8y C    15.0297  -17.5463
            9   C8y C    15.0297  -14.7501
            10  C8y C    15.0297  -13.3520
            11  C8y C    15.0297  -18.9444
            12  C8x C    16.3579  -15.1695
            13  N4y N    17.1968  -14.0510
            14  C8y C    16.3579  -12.9325
            15  C8y C    16.3579  -19.3639
            16  N4y N    17.1968  -18.2454
            17  C8x C    16.3579  -17.1269
            18  C1y C    18.5250  -14.0510
            19  C1a C    18.5250  -18.2454
            20  C8x C    16.6375  -11.5344
            21  C8x C    15.5890  -10.6257
            22  C8x C    14.2608  -11.0451
            23  C8x C    13.9811  -12.4432
            24  C8x C    13.9811  -19.9231
            25  C8x C    14.2608  -21.2513
            26  C8x C    15.5890  -21.6708
            27  C8x C    16.6375  -20.7620
            28  C1x C    19.2241  -15.3093
            29  C1x C    20.6921  -15.3093
            30  N1y N    21.3911  -14.0510
            31  C1x C    20.6921  -12.8626
            32  C1x C    19.2241  -12.8626
            33  C1b C    22.7892  -14.0510
            34  C8y C    23.4883  -15.3093
            35  N5x N    22.7892  -16.4977
            36  C8x C    23.4883  -17.6861
            37  C8x C    24.8864  -17.6861
            38  C8x C    25.5855  -16.4977
            39  C8x C    24.8864  -15.3093
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     3   7 2
            8     2   8 1
            9     1   9 1
            10    9  10 1
            11    8  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19    8  17 2
            20   13  18 1
            21   16  19 1
            22   14  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   10  23 2
            27   11  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   15  27 2
            32   18  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   18  32 1
            38   30  33 1
            39   33  34 1
            40   34  35 2
            41   35  36 1
            42   36  37 2
            43   37  38 1
            44   38  39 2
            45   34  39 1
///
ENTRY       D11936                      Drug
NAME        Bamlanivimab (USAN);
            Bamlanivimab (TN)
FORMULA     C6498H10068N1732O2032S46
EXACT_MASS  146348.4884
MOL_WEIGHT  146438.8437
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS NYAISWVRQA PGQGLEWMGR IIPILGIANY
            AQKFQGRVTI TADKSTSTAY MELSSLRSED TAVYYCARGY YEARHYYYYY AMDVWGQGTA
            VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSCDK THTCPPCPAP
            ELLGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSREEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SYLSWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTITSLQP EDFATYYCQQ SYSTPRTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H152-H208, H228-L214, H234-H'234, H237-H'237H269-H329, H375-H433, H'22-H'96, H'152-H'208, H'228-L'214, H'269-H'329, H'375-H'433, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product: D11936<US>
EFFICACY    Antiviral
  DISEASE   Coronavirus disease 2019 [DS:H02398]
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infections (COVID-19)
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2423943-37-5
///
ENTRY       D11937                      Drug
NAME        Velsecorat (USAN/INN)
FORMULA     C32H32F2N4O6
EXACT_MASS  606.229
MOL_WEIGHT  606.6165
EFFICACY    Antiasthmatic, Anti-inflammatory, Glucocorticoid receptor agonist
COMMENT     Treatment of asthma and chronic obstructive pulmonary disease
TARGET      NR3C1 (GR) [HSA:2908] [KO:K05771]
DBLINKS     CAS: 1196509-60-0
ATOM        44
            1   C1c C    16.9400  -20.1600
            2   C1c C    18.1300  -19.4600
            3   N1b N    15.7500  -19.4600
            4   C5a C    14.5600  -20.1600
            5   C1d C    13.3700  -19.4600
            6   C1a C    16.9400  -21.5600
            7   O5a O    14.5600  -21.5600
            8   C1a C    12.1800  -20.1600
            9   O2a O    19.3200  -20.1600
            10  C8y C    18.1300  -18.0600
            11  C8x C    16.9400  -17.3600
            12  C8y C    16.9400  -15.9600
            13  C8y C    18.1300  -15.2600
            14  C8x C    19.3900  -15.9600
            15  C8x C    19.3900  -17.3600
            16  O2x O    15.6800  -15.2600
            17  C1x C    15.6800  -13.8600
            18  C1x C    16.9400  -13.1600
            19  O2x O    18.1300  -13.8600
            20  C8y C    20.5100  -19.4600
            21  C8x C    20.5100  -18.0600
            22  C8y C    21.7700  -17.3600
            23  C8y C    22.9600  -18.0600
            24  C8x C    22.9600  -19.4600
            25  C8x C    21.7700  -20.1600
            26  C8x C    22.0500  -15.9600
            27  N5x N    23.4500  -15.8200
            28  N4y N    24.0100  -17.1500
            29  C8y C    25.4100  -17.4300
            30  C8x C    26.3200  -16.3800
            31  C8y C    27.7200  -16.6600
            32  C8x C    28.1400  -17.9900
            33  C8x C    27.1600  -19.0400
            34  C8x C    25.8300  -18.7600
            35  C5a C    28.6300  -15.6100
            36  N1b N    30.0300  -15.8900
            37  O5a O    28.2100  -14.2800
            38  C1y C    30.9400  -14.8400
            39  C1x C    30.6600  -13.4400
            40  C1x C    31.8500  -12.7400
            41  O2x O    32.9000  -13.7200
            42  C1x C    32.3400  -14.9800
            43  X   F    14.0700  -18.2476
            44  X   F    12.6700  -18.2476
BOND        49
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1 #Down
            6     4   7 2
            7     5   8 1
            8     2   9 1 #Up
            9     2  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   12  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21    9  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   22  26 1
            29   26  27 2
            30   27  28 1
            31   23  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   31  35 1
            40   35  36 1
            41   35  37 2
            42   38  36 1 #Down
            43   38  39 1
            44   39  40 1
            45   40  41 1
            46   41  42 1
            47   38  42 1
            48    5  43 1
            49    5  44 1
///
ENTRY       D11938                      Drug
NAME        Casirivimab (USAN);
            Casirivimab (genetical recombination) (JAN)
FORMULA     C6454H9976N1704O2024S44
EXACT_MASS  145143.7789
MOL_WEIGHT  145233.3296
SEQUENCE    (Heavy chain)
            QVQLVESGGG LVKPGGSLRL SCAASGFTFS DYYMSWIRQA PGKGLEWVSY ITYSGSTIYY
            ADSVKGRFTI SRDNAKSSLY LQMNSLRAED TAVYYCARDR GTTMVPFDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCQASQDIT NYLNWYQQKP GKAPKLLIYA ASNLETGVPS
            RFSGSGSGTD FTFTISGLQP EDIATYYCQQ YDNLPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product (mixture): D12142<JP>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment and prophylaxis of SARS-CoV-2 infection (COVID-19)
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2415933-42-3
///
ENTRY       D11939                      Drug
NAME        Imdevimab (USAN);
            Imdevimab (genetical recombination) (JAN)
FORMULA     C6396H9882N1694O2018S42
EXACT_MASS  144053.099
MOL_WEIGHT  144141.7693
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS NYAMYWVRQA PGKGLEWVAV ISYDGSNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRTED TAVYYCASGS DYGDYLLVYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG GYNYVSWYQQ HPGKAPKLMI YDVSKRPSGV
            SNRFSGSKSG NTASLTISGL QSEDEADYYC NSLTSISTWV FGGGTKLTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96, H147-H203, H223-L215, H229-H'229, H264-H324-H370-H428, H'22-H'96, H'147-H'203, H'223-L'215, H'264-H'324, H'370-H'428, L22-L90, L138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product (mixture): D12142<JP>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment and prophylaxis of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2415933-40-1
///
ENTRY       D11940                      Drug
NAME        Toludesvenlafaxine (USAN/INN)
FORMULA     C24H31NO3
EXACT_MASS  381.2304
MOL_WEIGHT  381.5078
REMARK      Chemical structure group: DG03141
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Treatment of depression
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 916918-80-4
ATOM        28
            1   C8x C    15.6465  -17.1758
            2   C8y C    15.6465  -18.6361
            3   C8x C    16.8286  -19.3314
            4   C8x C    18.0107  -18.6361
            5   C8y C    18.0107  -17.1758
            6   C8x C    16.8286  -16.4805
            7   C1x C    20.4445  -18.6361
            8   C1z C    20.4445  -17.1758
            9   C1c C    19.1928  -16.4805
            10  C1x C    21.6266  -19.3314
            11  C1x C    22.8087  -18.6361
            12  C1x C    22.8087  -17.1758
            13  C1x C    21.6266  -16.4805
            14  O7a O    14.4644  -19.3314
            15  O1a O    20.4445  -15.7851
            16  C1b C    19.1928  -15.0898
            17  N1c N    17.9412  -14.4639
            18  C1a C    16.7591  -15.1593
            19  C1a C    17.9412  -13.0037
            20  C7a C    13.2611  -18.6494
            21  O6a O    12.0447  -19.3650
            22  C8y C    13.2502  -17.2201
            23  C8x C    14.4422  -16.5197
            24  C8x C    14.4315  -15.1197
            25  C8y C    13.2137  -14.4290
            26  C8x C    12.0217  -15.1295
            27  C8x C    12.0325  -16.5295
            28  C1a C    13.2028  -13.0203
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 1
            16    8  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   14  20 1
            22   20  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
///
ENTRY       D11941                      Drug
NAME        Toludesvenlafaxine hydrochloride (USAN)
FORMULA     C24H31NO3. 2H2O. HCl
EXACT_MASS  453.2282
MOL_WEIGHT  453.9993
REMARK      Chemical structure group: DG03141
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
COMMENT     Treatment of depression
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
DBLINKS     CAS: 2137075-66-0
ATOM        31
            1   C8x C    16.9069  -17.1175
            2   C8y C    16.9069  -18.5907
            3   C8x C    18.0293  -19.2922
            4   C8x C    19.2219  -18.5907
            5   C8y C    19.2219  -17.1175
            6   C8x C    18.0293  -16.4160
            7   C1x C    21.6773  -18.5907
            8   C1z C    21.6773  -17.1175
            9   C1c C    20.4145  -16.4160
            10  C1x C    22.8699  -19.2922
            11  C1x C    24.0625  -18.5907
            12  C1x C    24.0625  -17.1175
            13  C1x C    22.8699  -16.4160
            14  O7a O    15.7143  -19.2922
            15  O1a O    21.6773  -15.7846
            16  C1b C    20.4145  -15.0830
            17  N1c N    19.1518  -14.4517
            18  C1a C    17.9592  -15.1532
            19  C1a C    19.1518  -12.9785
            20  C7a C    14.4515  -18.5907
            21  O6a O    13.2589  -19.3624
            22  C8y C    14.4515  -17.1876
            23  C8x C    15.6441  -16.4861
            24  C8x C    15.6441  -15.0830
            25  C8y C    14.4515  -14.3815
            26  C8x C    13.2589  -15.0830
            27  C8x C    13.2589  -16.4861
            28  C1a C    14.4515  -12.9785
            29  X   Cl   26.5300  -14.0700
            30  O0  O    27.0200  -16.6600
            31  O0  O    27.0200  -16.6600
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 1
            16    8  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
            21   14  20 1
            22   20  21 2
            23   20  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   25  28 1
BRACKET     1    25.2000  -17.4300   25.2000  -15.8900
            1    27.7200  -15.8900   27.7200  -17.4300
            1  2
  ORIGINAL  1   30
  REPEAT    1   31
///
ENTRY       D11942                      Drug
NAME        Inavolisib (USAN/INN)
FORMULA     C18H19F2N5O4
EXACT_MASS  407.1405
MOL_WEIGHT  407.3714
CLASS       Antineoplastic
             DG03139  PI3K inhibitor
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
TARGET      PIK3CA [HSA:5290] [KO:K00922]
DBLINKS     CAS: 2060571-02-8
ATOM        29
            1   C8x C    16.6600  -17.0800
            2   C8y C    16.6600  -18.4800
            3   C8x C    17.9200  -19.1800
            4   C8y C    19.1800  -18.4800
            5   C8y C    19.1800  -17.0800
            6   C8x C    17.9200  -16.3800
            7   C8y C    20.3000  -16.1700
            8   N4y N    21.6300  -16.5200
            9   C1x C    22.3300  -17.7800
            10  C1x C    21.6300  -19.0400
            11  O2x O    20.3000  -19.3200
            12  N1b N    15.4700  -19.1800
            13  C8x C    22.4700  -15.3300
            14  C8y C    21.4900  -14.2800
            15  N5x N    20.2300  -14.7700
            16  N1y N    21.9100  -12.8800
            17  C7x C    23.2400  -12.3900
            18  O7x O    23.1700  -10.9900
            19  C1x C    21.8400  -10.6400
            20  C1y C    21.0000  -11.8300
            21  O6a O    24.4300  -13.1600
            22  C1c C    19.6000  -11.9000
            23  X   F    18.8300  -10.7100
            24  X   F    18.9700  -13.1600
            25  C1c C    14.2800  -18.4800
            26  C5a C    13.0900  -19.1800
            27  C1a C    14.2800  -17.0800
            28  N1a N    11.9000  -18.4800
            29  O5a O    13.0900  -20.5800
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 1
            8     9  10 1
            9     7   8 1
            10    4  11 1
            11    5   7 1
            12   10  11 1
            13    2  12 1
            14    8  13 1
            15   13  14 2
            16   14  15 1
            17    7  15 2
            18   14  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   17  21 2
            24   20  16 1
            25   20  22 1 #Down
            26   22  23 1
            27   22  24 1
            28   12  25 1
            29   25  26 1
            30   25  27 1 #Down
            31   26  28 1
            32   26  29 2
///
ENTRY       D11943                      Drug
NAME        Molnupiravir (JAN/USAN);
            Lagevrio (TN)
FORMULA     C13H19N3O7
EXACT_MASS  329.1223
MOL_WEIGHT  329.3059
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product: D11943<JP/US>
EFFICACY    Antiviral, RNA polymerase inhibitor
  DISEASE   Coronavirus disease 2019 [DS:H02398]
COMMENT     Ribonucleoside analogue
            Treatment of infections caused by RNA viral pathogens, including SARS-CoV-2
TARGET      SARS coronavirus replicase [KO:K24149]
DBLINKS     CAS: 2492423-29-5
            ChEBI: 180653
ATOM        23
            1   C8x C    17.8926  -17.2912
            2   N4y N    17.8926  -18.6989
            3   C8y C    19.0892  -19.4028
            4   N4x N    20.3562  -18.6989
            5   C8y C    20.3562  -17.2912
            6   C8x C    19.0892  -16.5873
            7   C1y C    16.6960  -19.4028
            8   O2x O    15.4995  -18.6286
            9   C1y C    14.4437  -19.4732
            10  C1y C    14.8660  -20.7402
            11  C1y C    16.2737  -20.7402
            12  C1b C    13.2471  -18.7693
            13  O7a O    12.0505  -19.4732
            14  C7a C    10.8539  -18.7693
            15  C1c C     9.6573  -19.4732
            16  C1a C     8.4608  -18.7693
            17  C1a C     9.6573  -20.8809
            18  O6a O    10.8539  -17.3616
            19  N2b N    21.5527  -16.5873
            20  O1b O    22.8197  -17.2912
            21  O1a O    14.0213  -21.8664
            22  O1a O    17.1184  -21.8664
            23  O5x O    19.1423  -20.7895
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     7   2 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    9  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   14  18 2
            20    5  19 2
            21   19  20 1
            22   10  21 1 #Down
            23   11  22 1 #Down
            24    3  23 2
///
ENTRY       D11944                      Drug
NAME        Etesevimab (USAN);
            Etesevimab (TN)
FORMULA     C6436H9958N1710O2022S48
EXACT_MASS  145089.555
MOL_WEIGHT  145179.2955
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTVS SNYMSWVRQA PGKGLEWVSV IYSGGSTFYA
            DSVKGRFTIS RDNSMNTLFL QMNSLRAEDT AVYYCARVLP MYGDYLDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPEAAGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIVMTQSPSS LSASVGDRVT ITCRASQSIS RYLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPEYTF GQGTKLEIKR TVAAPSVFIF
            PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN SQESVTEQDS KDSTYSLSST
            LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGEC
            (Disulfide bride: H22-H95, H146-H202, H222-L216, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'95, H'146-H'202, H'222-L'216, H'263-H'323, H'369-H'427, L23-L88, L136-L196, L'23-L'88, L'136-L'196)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product: D11944<US>
EFFICACY    Antiviral
  DISEASE   Coronavirus disease 2019 [DS:H02398]
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 Infection (COVID-19)
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2423948-94-9
///
ENTRY       D11945                      Drug
NAME        Mezagitamab (USAN/INN)
FORMULA     C6402H9884N1720O2024S42
EXACT_MASS  144587.1641
MOL_WEIGHT  144676.02
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFD DYGMSWVRQA PGKGLEWVSD ISWNGGKTHY
            VDSVKGQFTI SRDNSKNTLY LQMNSLRAED TAVYYCARGS LFHDSSGFYF GHWGQGTLVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            QSVLTQPPSA SGTPGQRVTI SCSGSSSNIG DNYVSWYQQL PGTAPKLLIY RDSQRPSGVP
            DRFSGSKSGT SASLAISGLR SEDEADYYCQ SYDSSLSGSV FGGGTKLTVL GQPKANPTVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADGSPVK AGVETTKPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H96,  H150-H206, H226-L215, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'150-H'206, H'226-L'215, H'267-H'327, H'373-H'431, L22-L89, L138-L197, L'22-L'89, L'138-L'197)
  TYPE      Peptide
EFFICACY    Antineoplasitc, Immunomodulator, Anti-CD38 antibody
COMMENT     Monoclonal antibody
TARGET      CD38 [HSA:952] [KO:K01242]
DBLINKS     CAS: 2227490-52-8
///
ENTRY       D11946                      Drug
NAME        Cosibelimab (USAN/INN)
FORMULA     C6388H9912N1716O2032S44
EXACT_MASS  144583.2743
MOL_WEIGHT  144672.1909
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGSSVKV SCKASGGTFS RSAISWVRQA PGQGLEWMGV IIPAFGEANY
            AQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYCARGR QMFGAGIDFW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            NFMLTQPHSV SESPGKTVTI SCTRSSGSID SNYVQWYQQR PGSAPTTVIY EDNQRPSGVP
            DRFSGSIDSS SNSASLTISG LKTEDEADYY CQSYDSNNRH VIFGGGTKLT VLGQPKAAPS
            VTLFPPSSEE LQANKATLVC LISDFYPGAV TVAWKADSSP VKAGVETTTP SKQSNNKYAA
            SSYLSLTPEQ WKSHRSYSCQ VTHEGSTVEK TVAPTECS
            (Disulfide bridge: H22-H96, H147-H203, H223-L217, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'217, H'264-H'324, H'370-H'428, L22-L91, L140-L199, L'22-L'91, L'140-L'199)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-L1 antibody
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
DBLINKS     CAS: 2216751-26-5
///
ENTRY       D11947                      Drug
NAME        Efpeglenatide (USAN/INN)
FORMULA     C2415H3715N663O743S17(C2H4O)n
SEQUENCE    (Chain A)
            PSCPAPEFLG GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SQEDPEVQFN WYVDGVEVHN
            AKTKPREEQF NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK GLPSSIEKTI SKAKGQPREP
            QVYTLPPSQE EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL
            YSRLTVDKSR WQEGNVFSCS VMHEALHNHY TQKSLSLSLG K
            (Chain B)
            GEGTFTSDLS KQMEEEAVRL FIEWLKNGGP SSGAPPPS
            (Disulfide bridge: A3-A'3, A35-A95, A141-A199, A'35-A'95, A'141-A'199)
            (Covalent bridge: A1-B26)
  TYPE      Peptide
EFFICACY    Antidiabetic, Glucagon-like peptide 1 (GLP-1) receptor agonist
COMMENT     Treatment of diabetes
TARGET      GLP1R [HSA:2740] [KO:K04581]
DBLINKS     CAS: 1296200-77-5
///
ENTRY       D11948                      Drug
NAME        Pacmilimab (USAN/INN)
FORMULA     C6718H10374N1810O2144S48
EXACT_MASS  152244.4972
MOL_WEIGHT  152338.2128
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVSS IWRNGIVTVY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKWS AAFDYWGQGT LVTVSSASTK
            GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF LGGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE QFNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS QEEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK SRWQEGNVFS
            CSVMHEALHN HYTQKSLSLS LG
            (Light chain)
            QGQSGSGIAL CPSHFCQLPQ TGGGSSGGSG GSGGISSGLL SGRSDNHGGS DIQMTQSPSS
            LSASVGDRVT ITCRASQSIS SYLNWYQQKP GKAPKLLIYA ASSLQSGVPS RFSGSGSGTD
            FTLTISSLQP EDFATYYCQQ DNGYPSTFGG GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA
            SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK
            VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H130-L264, H143-H199, H222-H'222, H225-H'225, H257-H317, H363-H421, H'22-H'96, H'130-L'264, H'143-H'199, H'257-H'317, H'363-H'421, L11-L16, L73-L138, L184-L244, L'11-L'16, L'73-L'138, L'184-L'244)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2145091-51-4
///
ENTRY       D11949            Crude     Drug
NAME        Ligustrum fruit (Non-JPS)
COMPONENT   Mannitol [DR:D00062], Oleanolic acid [CPD:C17148]
SOURCE      Ligustrum lucidum [TAX:458695]
            Ligustrum japonicum [TAX:2283369]
EFFICACY    Analeptic, Cardiotonic, Diuretic, Laxative
COMMENT     Oleaceae (olive family) Ligustrum lucidum or Ligustrum japonicum fruit
///
ENTRY       D11950                      Drug
NAME        Hampi (Non-JPS);
            Glyoydii musculus et os
SOURCE      Gloydius blomhoffii [TAX:242054]
            Gloydius brevicaudus [TAX:259325]
            Ptyas dhumnades [TAX:8587]
EFFICACY    Antidote, Cardiotonic
COMMENT     Removed the skin and internal organs of Mamushi
///
ENTRY       D11951            Crude     Drug
NAME        Antler velvet (Non-JPS);
            Deer velvet
SOURCE      Cervus nippon Temminck [TAX:9863]
            Cervus elaphus [TAX:9860]
            Cervus canadensis [TAX:1574408]
EFFICACY    Analeptic, Analgesic
COMMENT     Cervidae Cervus nippon and Manchurian wapiti velvet
///
ENTRY       D11952                      Drug
NAME        Axatilimab (USAN/INN)
FORMULA     C6568H10092N1696O2052S48
EXACT_MASS  147092.4079
MOL_WEIGHT  147183.6601
SEQUENCE    (Heavy chain)
            EVTLKESGPA LVKPTQTLTL TCTFSGFSLT TYGMGVGWIR QPPGKALEWL ANIWWDDDKY
            YNPSLKNRLT ISKDTSKNQV VLTMTNMDPV DTATYYCARI GPIKYPTAPY RYFDFWGQGT
            MVTVSSASTK GPSVFPLAPC SRSTSESTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTKTYTCN VDHKPSNTKV DKRVESKYGP PCPPCPAPEF
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE
            QFNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS
            QEEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK
            SRWQEGNVFS CSVMHEALHN HYTQKSLSLS LGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCLASEDIY DNLAWYQQKP GKAPKLLIYY ASSLQDGVPS
            RFSGSGSGTD YTLTISSLQP EDFATYYCLQ DSEYPWTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H97, H140-L214, H153-H209, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'97, H'140-L'214, H'153-H'209, H'267-H'327, H'373-H'431, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-macrophage colony-stimulating factor 1 receptor antibody
COMMENT     Monoclonal antibody
            Treatment of advanced solid tumors, dermatologic and fibrotic diseases
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 2155851-88-8
///
ENTRY       D11953                      Drug
NAME        Efmarodocokin alfa (USAN/INN)
FORMULA     C3802H5934N1022O1142S36
EXACT_MASS  85332.7624
MOL_WEIGHT  85386.2996
SEQUENCE    APISSHCRLD KSNFQQPYIT NRTFMLAKEA SLADNNTDVR LIGEKLFHGV SMSERCYLMK
            QVLNFTLEEV LFPQSDRFQP YMQEVVPFLA RLSNRLSTCH IEGDDLHIQR NVQKLKDTVK
            KLGESGEIKA IGELDLLFMS LRNACIRVES KYGPPCPPCP APEFLGGPSV FLFPPKPKDT
            LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFGSTY RVVSVLTVLH
            QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK NQVSLTCLVK
            GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG NVFSCSVMHE
            ALHNHYTQKS LSLSLGK
            (Disulfide bridge: 7-99, 56-145, 156-156', 159-159', 191-251, 297-355, 7'-99', 56'-145', 191'-251', 297'-355')
  TYPE      Peptide
EFFICACY    Anti-inflammatory disease
COMMENT     fusion protein
            Treatment of moderate to severe ulcerative colitis
TARGET      IL22 [HSA:50616] [KO:K05445]
DBLINKS     CAS: 2247840-74-8
///
ENTRY       D11954                      Drug
NAME        Belzutifan (JAN/USAN/INN);
            Welireg (TN)
FORMULA     C17H12F3NO4S
EXACT_MASS  383.0439
MOL_WEIGHT  383.3417
CLASS       Metabolizing enzyme substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03181  UGT2B17 substrate
REMARK      ATC code: L01XX74
            Product: D11954<US>
EFFICACY    Antineoplastic, Hypoxia-inducible factor-2 alpha inhibitor
  DISEASE   von Hippel-Lindau disease-associated tumors [DS:H00559]
TARGET      HIF2A [HSA:2034] [KO:K09095]
METABOLISM  Enzyme: UGT2B17 [HSA:7367], CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 1672668-24-4
            PDB-CCD: 72Q
ATOM        26
            1   C8x C    18.1393  -14.0809
            2   C8x C    18.1393  -15.4819
            3   C8y C    19.3526  -16.1824
            4   C8y C    20.5659  -15.4819
            5   C8y C    20.5659  -14.0809
            6   C8y C    19.3526  -13.3804
            7   C1y C    21.8984  -15.9148
            8   C1y C    22.7218  -14.7814
            9   C1y C    21.8984  -13.6480
            10  X   F    22.3298  -17.2426
            11  X   F    24.0935  -14.7814
            12  O1a O    22.3298  -12.3203
            13  S4a S    19.3526  -11.9796
            14  O3c O    17.9516  -11.9796
            15  O3c O    20.7536  -11.9796
            16  C1a C    19.3526  -10.5787
            17  O2a O    19.3526  -17.5832
            18  C8y C    18.1225  -18.2936
            19  C8x C    16.9176  -17.5980
            20  C8y C    15.7044  -18.2985
            21  C8x C    15.7045  -19.6995
            22  C8y C    16.9092  -20.3951
            23  C8x C    18.1225  -19.6946
            24  X   F    16.9090  -21.7861
            25  C3b C    14.4721  -17.5872
            26  N3a N    13.2587  -16.8867
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 1 #Down
            12    8  11 1 #Down
            13    9  12 1 #Down
            14    6  13 1
            15   13  14 2
            16   13  15 2
            17   13  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   22  24 1
            27   20  25 1
            28   25  26 3
///
ENTRY       D11955                      Drug
NAME        Irsenontrine (USAN)
FORMULA     C22H22N4O3
EXACT_MASS  390.1692
MOL_WEIGHT  390.4351
REMARK      Chemical structure group: DG03142
EFFICACY    Dementia therapeutic agent, Neuroprotectant
COMMENT     Treatment of dementia with Lewy bodies and Parkinson's disease dementia
DBLINKS     CAS: 1429509-82-9
ATOM        29
            1   C8y C    14.1400  -16.3100
            2   C8y C    14.1400  -17.7100
            3   C8y C    15.3300  -18.4100
            4   N4x N    16.5900  -17.7100
            5   C8y C    16.5900  -16.3100
            6   C8y C    15.3300  -15.6100
            7   C8x C    17.7800  -15.6100
            8   C8y C    17.7800  -14.2100
            9   C8x C    16.5900  -13.5100
            10  C8x C    15.3300  -14.2100
            11  C8y C    18.9700  -13.5100
            12  C8y C    20.1600  -14.2100
            13  C8x C    21.4200  -13.5100
            14  N5x N    21.4200  -12.1100
            15  C8y C    20.2300  -11.4100
            16  C8y C    18.9700  -12.1100
            17  C1a C    20.1600  -15.6100
            18  C1a C    17.7800  -11.4100
            19  O2a O    20.2300  -10.0100
            20  C1a C    21.4200   -9.3100
            21  O5x O    15.3300  -19.8100
            22  N4y N    12.8100  -15.8900
            23  N5x N    11.9700  -17.0100
            24  C8x C    12.8100  -18.1300
            25  C1y C    12.3900  -14.5600
            26  C1x C    13.2300  -13.4400
            27  O2x O    12.3900  -12.3200
            28  C1x C    11.0600  -12.7400
            29  C1x C    11.0600  -14.1400
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   16  18 1
            21   15  19 1
            22   19  20 1
            23    3  21 2
            24    1  22 1
            25   22  23 1
            26   23  24 2
            27    2  24 1
            28   25  22 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1
///
ENTRY       D11956                      Drug
NAME        Irsenontrine maleate (USAN)
FORMULA     C22H22N4O3. C4H4O4
EXACT_MASS  506.1801
MOL_WEIGHT  506.5072
REMARK      Chemical structure group: DG03142
EFFICACY    Dementia therapeutic agent, Neuroprotectant
COMMENT     Treatment of dementia with Lewy bodies and Parkinson's disease dementia
DBLINKS     CAS: 1630083-70-3
ATOM        37
            1   C8y C    16.5194  -17.9188
            2   C8y C    16.5194  -19.3186
            3   C8y C    17.7092  -20.0185
            4   N4x N    18.9690  -19.3186
            5   C8y C    18.9690  -17.9188
            6   C8y C    17.7092  -17.2188
            7   C8x C    20.1589  -17.2188
            8   C8y C    20.1589  -15.8190
            9   C8x C    18.9690  -15.1191
            10  C8x C    17.7092  -15.8190
            11  C8y C    21.3487  -15.1191
            12  C8y C    22.5385  -15.8190
            13  C8x C    23.7984  -15.1191
            14  N5x N    23.7984  -13.7193
            15  C8y C    22.6085  -13.0194
            16  C8y C    21.3487  -13.7193
            17  C1a C    22.5385  -17.2188
            18  C1a C    20.1589  -13.0194
            19  O2a O    22.6085  -11.6196
            20  C1a C    23.7984  -10.9197
            21  O5x O    17.7092  -21.4183
            22  N4y N    15.1895  -17.4988
            23  N5x N    14.3496  -18.6187
            24  C8x C    15.1895  -19.7385
            25  C1y C    14.7696  -16.1690
            26  C1x C    15.6095  -15.0491
            27  O2x O    14.7696  -13.9293
            28  C1x C    13.4398  -14.3492
            29  C1x C    13.4398  -15.7490
            30  C6a C    26.8800  -19.2500
            31  O6a O    25.4800  -19.2500
            32  O6a O    27.5800  -20.4624
            33  C2b C    27.5800  -18.0376
            34  C2b C    28.9800  -18.0376
            35  C6a C    29.6898  -19.2667
            36  O6a O    31.0799  -19.2664
            37  O6a O    28.9947  -20.4708
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   12  17 1
            20   16  18 1
            21   15  19 1
            22   19  20 1
            23    3  21 2
            24    1  22 1
            25   22  23 1
            26   23  24 2
            27    2  24 1
            28   25  22 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1
            34   30  31 1
            35   30  32 2
            36   30  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   35  37 1
///
ENTRY       D11957                      Drug
NAME        Efineptakin alfa (USAN)
FORMULA     C4012H6350N1104O1238S42
EXACT_MASS  91147.6139
MOL_WEIGHT  91204.7314
SEQUENCE    MGMDCDIEGK  DGKQYESVLM  VSIDQLLDSM  KEIGSNCLNN  EFNFFKRHIC
            50 DANKEGMFLF  RAARKLRQFL  KMNSTGDFDL  HLLKVSEGTT  ILLNCTGQVK
            GRKPAALGEA  QPTKSLEENK  SLKEQKKLND  LCFLKRLLQE  IKTCWNKILM
            GTKEHRNTGR  GGEEKKKEKE  KEEQEERETK  TPECPSHTQP  LGVFLFPPKP
            KDTLMISRTP  EVTCVVVDVS  QEDPEVQFNW  YVDGVEVHNA  KTKPREEQFN
            STYRVVSVLT  VLHQDWLNGK  EYKCKVSNKG  LPSSIEKTIS  KAKGQPREPQ
            VYTLPPSQEE  MTKNQVSLTC  LVKGFYPSDI  AVEWESNGQP  ENNYKTTPPV
            LDSDGSFFLY  SRLTVDKSRW  QEGNVFSCSV  MHEALHNHYT  QKSLSLSLGK
            (Disulfide bridge: 5-95, 37-132, 50-144, 184-184', 214-274, 320-378, 5'-95', 37'-132', 50'-144', 214'-274', 320'-378')
  TYPE      Peptide
EFFICACY    Anti-infective, Antineoplastic
COMMENT     Treatment of cancer and infectious diseases
DBLINKS     CAS: 2026634-47-7
///
ENTRY       D11958                      Drug
NAME        Ridinilazole (USAN)
FORMULA     C24H16N6
EXACT_MASS  388.1436
MOL_WEIGHT  388.424
EFFICACY    Antibiotic
COMMENT     Antibiotic for the selective treatment of Clostridioides difficile infections
DBLINKS     CAS: 308362-25-6
ATOM        30
            1   C8y C    12.0400  -18.6200
            2   C8y C    12.0400  -20.0200
            3   C8x C    13.2524  -20.7200
            4   C8x C    14.4649  -20.0200
            5   C8y C    14.4649  -18.6200
            6   C8x C    13.2524  -17.9200
            7   N5x N    10.7085  -18.1874
            8   C8y C     9.8856  -19.3200
            9   N4x N    10.7085  -20.4526
            10  C8y C     8.4700  -19.3200
            11  C8x C     7.7700  -18.1076
            12  C8x C     6.3700  -18.1076
            13  N5x N     5.6700  -19.3200
            14  C8x C     6.3700  -20.5324
            15  C8x C     7.7700  -20.5324
            16  C8y C    15.6960  -17.9090
            17  C8x C    16.9012  -18.6047
            18  C8y C    18.1135  -17.9046
            19  C8y C    18.1135  -16.5046
            20  C8x C    16.9083  -15.8089
            21  C8x C    15.6959  -16.5090
            22  N5x N    19.4451  -18.3371
            23  C8y C    20.2679  -17.2045
            24  N4x N    19.4449  -16.0719
            25  C8y C    21.6999  -17.2040
            26  C8x C    22.4073  -18.4282
            27  C8x C    23.8073  -18.4277
            28  N5x N    24.5069  -17.2150
            29  C8x C    23.7995  -15.9908
            30  C8x C    22.3995  -15.9913
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18    5  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   18  22 1
            26   22  23 2
            27   23  24 1
            28   19  24 1
            29   23  25 1
            30   25  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   29  30 2
            35   25  30 1
///
ENTRY       D11959                      Drug
NAME        Praluzatamab (USAN/INN)
FORMULA     C6942H10740N1828O2176S48
EXACT_MASS  156065.2537
MOL_WEIGHT  156161.617
SEQUENCE    (Heavy chain)
            QITLKESGPT LVKPTQTLTL TCTFSGFSLS TYGMGVGWIR QPPGKALEWL ANIWWSEDKH
            YSPSLKSRLT ITKDTSKNQV VLTITNVDPV DTATYYCVQI DYGNDYAFTY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (Light chain)
            QGQSGQGLCH PAVLSAWESC SSGGGSSGGS AVGLLAPPGG LSGRSDNHGG SDIVMTQSPL
            SLPVTPGEPA SISCRSSKSL LHSNGITYLY WYLQKPGQSP QLLIYQMSNL ASGVPDRFSG
            SGSGTDFTLK ISRVEAEDVG VYYCAQNLEL PYTFGQGTKL EIKRTVAAPS VFIFPPSDEQ
            LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS LSSTLTLSKA
            DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H97, H148-H204, H224-L270, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'97, H'148-H'204, H'224-L'270, H'265-H'325, H'371-H'429, L9-L20, L74-L144, L190-L250, L'9-L'20, L'74-L'144, L'190-L'250)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD166 antibocy
COMMENT     Monoclonal antibody
TARGET      ALCAM (CD166) [HSA:214] [KO:K06547]
DBLINKS     CAS: 2145109-70-0
///
ENTRY       D11960                      Drug
NAME        Praluzatamab ravtansine (USAN/INN)
FORMULA     C6942H10740N1828O2176S48. (C42H58ClN3O11S2)n
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
DBLINKS     CAS: 2145115-85-9
///
ENTRY       D11961                      Drug
NAME        Giredestrant (USAN/INN)
FORMULA     C27H31F5N4O
EXACT_MASS  522.2418
MOL_WEIGHT  522.5533
EFFICACY    Antineoplastic
DBLINKS     CAS: 1953133-47-5
            PDB-CCD: ZNM
ATOM        37
            1   C8y C    16.4500  -14.2100
            2   C8y C    16.4500  -15.6100
            3   C8y C    17.6624  -16.3100
            4   C8x C    18.8749  -15.6100
            5   C8y C    18.8749  -14.2100
            6   C8x C    17.6624  -13.5100
            7   C1y C    15.2376  -16.3100
            8   C8y C    14.0421  -15.6196
            9   C8y C    12.8296  -16.3195
            10  C1x C    12.8294  -17.7195
            11  C1y C    14.0249  -18.4099
            12  N1y N    15.2374  -17.7100
            13  N4x N    13.7511  -14.2502
            14  C8y C    12.3588  -14.1037
            15  C8y C    11.7893  -15.3826
            16  C8x C    11.5360  -12.9709
            17  C8x C    10.1437  -13.1171
            18  C8x C     9.5741  -14.3960
            19  C8x C    10.3969  -15.5287
            20  C1a C    14.0247  -19.8098
            21  C1b C    16.4666  -18.4200
            22  C1d C    16.4666  -19.8200
            23  X   F    17.8666  -19.8200
            24  X   F    15.0666  -19.8200
            25  C1b C    16.4666  -21.2200
            26  O1a O    15.2462  -21.9248
            27  X   F    17.6624  -17.7098
            28  X   F    15.2376  -13.5100
            29  N1b N    20.1060  -13.4990
            30  C1y C    21.3112  -14.1947
            31  C1x C    21.6754  -15.5530
            32  N1y N    23.0337  -15.1888
            33  C1x C    22.6695  -13.8305
            34  C1b C    24.2440  -15.8873
            35  C1b C    25.4370  -15.1980
            36  C1b C    26.6258  -15.8841
            37  X   F    27.8161  -15.1964
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   2 1 #Up
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17    9  15 1
            18   14  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   15  19 2
            23   11  20 1 #Down
            24   12  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 1
            28   22  25 1
            29   25  26 1
            30    3  27 1
            31    1  28 1
            32    5  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   30  33 1
            38   32  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
///
ENTRY       D11962                      Drug
NAME        Murizatoclax (USAN/INN)
FORMULA     C42H57ClN4O5S
EXACT_MASS  764.3738
MOL_WEIGHT  765.4438
EFFICACY    Antineoplastic, MCL-1 inhibitor
TARGET      MCL1 [HSA:4170] [KO:K02539]
DBLINKS     CAS: 2245848-05-7
ATOM        53
            1   C8y C    14.9913  -18.6803
            2   C8y C    13.6009  -18.6803
            3   C1x C    12.9057  -19.8844
            4   C1x C    13.6009  -21.0884
            5   C1x C    14.9913  -21.0884
            6   C8x C    15.6865  -17.4761
            7   C8x C    14.9913  -16.2720
            8   C8y C    13.6009  -16.2720
            9   C8x C    12.9057  -17.4761
            10  X   Cl   12.9046  -15.0659
            11  C1z C    15.6913  -19.8927
            12  C2x C    19.9967  -12.9325
            13  C1z C    19.9967  -14.3228
            14  C1y C    22.4298  -14.3228
            15  C1x C    22.4298  -12.9325
            16  C2x C    21.1785  -12.2373
            17  C1y C    18.8149  -15.0180
            18  C1y C    18.8149  -16.4084
            19  N1x N    22.4298  -17.1036
            20  S2x S    23.6117  -16.4084
            21  C1y C    23.6117  -15.0180
            22  C1x C    17.5635  -17.1036
            23  N1y N    17.5635  -18.4940
            24  C8y C    18.8149  -19.1892
            25  C8x C    19.9967  -18.4940
            26  C8y C    21.1785  -19.1892
            27  C5x C    22.4298  -18.4940
            28  C8y C    18.8149  -20.5795
            29  C8x C    20.0662  -21.2747
            30  C8x C    21.2480  -20.5795
            31  C1x C    16.3817  -18.6330
            32  C1x C    16.3817  -21.1357
            33  O2x O    17.7026  -21.4138
            34  O5x O    23.6117  -19.1892
            35  O3c O    24.7935  -15.7132
            36  O3c O    24.5849  -17.3817
            37  C1a C    24.7935  -14.3228
            38  C1a C    21.2480  -15.0180
            39  C1b C    18.7926  -13.6276
            40  N1y N    17.4022  -13.6276
            41  O2a O    19.0234  -12.2845
            42  C1x C    16.7128  -12.4332
            43  C1y C    15.3224  -12.4331
            44  N1y N    14.6270  -13.6371
            45  C1x C    15.3165  -14.8315
            46  C1x C    16.7068  -14.8317
            47  C1x C    14.6273  -11.2288
            48  C1x C    13.2370  -11.2287
            49  C1x C    12.5417  -12.4327
            50  C1x C    13.2367  -13.6370
            51  C1a C    19.0234  -10.8942
            52  C1x C    20.2149  -15.0180
            53  C1x C    20.2149  -16.4180
BOND        60
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     2   9 2
            10    8  10 1
            11    1  11 1
            12   11   5 1
            13   12  13 1
            14   14  15 1
            15   15  16 1
            16   12  16 2
            17   13  17 1
            18   17  18 1
            19   19  20 1
            20   20  21 1
            21   14  21 1
            22   18  22 1 #Up
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  19 1
            29   24  28 2
            30   28  29 1
            31   29  30 2
            32   30  26 1
            33   23  31 1
            34   28  33 1
            35   32  33 1
            36   27  34 2
            37   20  35 2
            38   20  36 2
            39   21  37 1 #Up
            40   14  38 1 #Up
            41   13  39 1
            42   39  40 1
            43   13  41 1 #Down
            44   40  42 1
            45   42  43 1
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   40  46 1
            50   43  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   44  50 1
            55   41  51 1
            56   11  31 1 #Down
            57   11  32 1 #Up
            58   17  52 1
            59   52  53 1
            60   18  53 1
///
ENTRY       D11963                      Drug
NAME        Tapotoclax (USAN/INN)
FORMULA     C33H41ClN2O5S
EXACT_MASS  612.2425
MOL_WEIGHT  613.207
EFFICACY    Antineoplastic
COMMENT     Treatment of acute myeloid leukemia and multiple myeloma
TARGET      MCL1 [HSA:4170] [KO:K02539]
DBLINKS     CAS: 1883727-34-1
ATOM        42
            1   C8y C    14.9501  -18.7225
            2   C8y C    13.5529  -18.7225
            3   C1x C    12.8543  -19.9101
            4   C1x C    13.5529  -21.0978
            5   C1x C    14.9501  -21.0978
            6   C8x C    15.6487  -17.4650
            7   C8x C    14.9501  -16.2774
            8   C8y C    13.5529  -16.2774
            9   C8x C    12.8543  -17.4650
            10  X   Cl   12.8543  -15.0898
            11  C1z C    15.6487  -19.9101
            12  C2x C    19.9101  -12.9940
            13  C1y C    19.9101  -14.3213
            14  C1y C    22.3552  -14.3213
            15  C1x C    22.3552  -12.9940
            16  C2x C    21.0978  -12.2954
            17  C1y C    18.7225  -15.0199
            18  C1y C    18.7225  -16.4171
            19  N1x N    22.3552  -17.1157
            20  S2x S    23.5429  -16.4171
            21  C1y C    23.5429  -15.0199
            22  C1x C    17.5349  -17.1157
            23  N1y N    17.5349  -18.5129
            24  C8y C    18.7225  -19.2115
            25  C8x C    19.9101  -18.5129
            26  C8y C    21.0978  -19.2115
            27  C5x C    22.3552  -18.5129
            28  C8y C    18.7225  -20.6087
            29  C8x C    19.9800  -21.3073
            30  C8x C    21.1676  -20.6087
            31  C1x C    16.3473  -18.6527
            32  C1x C    16.3473  -21.1676
            33  O2x O    17.6746  -21.4471
            34  O5x O    23.5429  -19.2115
            35  O3c O    24.7305  -15.7185
            36  O3c O    24.5209  -17.3952
            37  C1a C    24.7305  -14.3213
            38  C1a C    21.1676  -15.0199
            39  O2a O    18.9321  -12.2954
            40  C1a C    18.9321  -10.8982
            41  C1x C    20.1197  -15.0199
            42  C1x C    20.1197  -16.4171
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     2   9 2
            10    8  10 1
            11    1  11 1
            12   11   5 1
            13   12  13 1
            14   14  15 1
            15   15  16 1
            16   12  16 2
            17   13  17 1
            18   17  18 1
            19   19  20 1
            20   20  21 1
            21   14  21 1
            22   18  22 1 #Up
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  19 1
            29   24  28 2
            30   28  29 1
            31   29  30 2
            32   30  26 1
            33   23  31 1
            34   28  33 1
            35   32  33 1
            36   27  34 2
            37   20  35 2
            38   20  36 2
            39   21  37 1 #Up
            40   14  38 1 #Up
            41   13  39 1 #Up
            42   39  40 1
            43   11  31 1 #Down
            44   11  32 1 #Up
            45   17  41 1
            46   41  42 1
            47   18  42 1
///
ENTRY       D11964                      Drug
NAME        Sovatelitide (USAN)
FORMULA     C86H117N17O27
EXACT_MASS  1819.8305
MOL_WEIGHT  1820.9469
EFFICACY    Neuroprotectant, Endothelin B receptor agonist
COMMENT     Treatment of ischemic stroke
TARGET      EDNRB [HSA:1910] [KO:K04198]
DBLINKS     CAS: 142569-99-1
ATOM        130
            1   C8y C     7.6300  -14.4900
            2   C1b C     8.8424  -15.1900
            3   C1c C    10.0379  -14.4996
            4   N1b N    11.2253  -15.1851
            5   C6a C    10.0380  -13.0903
            6   O6a O    11.2294  -12.4022
            7   O6a O     8.8046  -12.3779
            8   C5a C    12.4165  -14.4971
            9   C1c C    13.6060  -15.1838
            10  O5a O    12.4165  -13.0903
            11  N1b N    14.7961  -14.4965
            12  C5a C    15.9862  -15.1835
            13  C1c C    17.1760  -14.4963
            14  O5a O    15.9864  -16.5898
            15  C1c C    13.6062  -16.5898
            16  C1a C    14.7991  -17.2784
            17  C1b C    12.3742  -17.3014
            18  C1a C    11.1687  -16.6057
            19  N1b N    18.3662  -15.1834
            20  C1c C    17.1760  -13.0902
            21  C1a C    15.9441  -12.3788
            22  C1b C    18.3689  -12.4014
            23  C5a C    19.5560  -14.4962
            24  C1a C    18.3691  -10.9903
            25  C1c C    20.7462  -15.1834
            26  O5a O    19.5560  -13.0902
            27  N1b N    21.9360  -14.4962
            28  C1b C    20.7465  -16.5897
            29  C6a C    19.5143  -17.3015
            30  O6a O    18.3086  -16.6057
            31  O6a O    19.5147  -18.6899
            32  C5a C    23.1262  -15.1834
            33  C1c C    24.3160  -14.4962
            34  O5a O    23.1265  -16.5897
            35  N1b N    25.5062  -15.1834
            36  C1b C    24.3160  -13.0902
            37  C1c C    23.0841  -12.3788
            38  C1a C    21.8788  -13.0746
            39  C1a C    23.0844  -10.9901
            40  C5a C    26.6960  -14.4962
            41  C1c C    27.8862  -15.1834
            42  O5a O    26.6960  -13.0902
            43  N1b N    29.0760  -14.4962
            44  C1b C    27.8865  -16.5897
            45  C5a C    30.2662  -15.1834
            46  C8y C    26.6543  -17.3015
            47  N4x N    25.3263  -16.8971
            48  C8x C    24.5290  -18.0360
            49  N5x N    25.3658  -19.1462
            50  C8x C    26.6803  -18.6934
            51  C1c C    31.4560  -14.4962
            52  O5a O    30.2665  -16.5897
            53  N1b N    32.6462  -15.1834
            54  C5a C    33.8360  -14.4963
            55  C1c C    35.0262  -15.1834
            56  O5a O    33.8360  -13.0902
            57  C1a C    31.4560  -13.0902
            58  N1b N    36.2160  -14.4963
            59  C5a C    37.4062  -15.1834
            60  C1b C    35.0265  -16.5897
            61  C1c C    38.5960  -14.4963
            62  O5a O    37.4065  -16.5898
            63  C8y C    33.7943  -17.3015
            64  C8x C    32.5886  -16.6057
            65  C8x C    31.3763  -17.3059
            66  C8x C    31.3765  -18.7059
            67  C8x C    32.5822  -19.4017
            68  C8x C    33.7945  -18.7015
            69  N1b N    39.7862  -15.1834
            70  C1b C    38.5960  -13.0902
            71  C5a C    40.9760  -14.4963
            72  C8y C    37.3641  -12.3788
            73  C8x C    37.3643  -10.9901
            74  C8x C    36.1520  -10.2899
            75  C8y C    34.9394  -10.9897
            76  C8x C    34.9392  -12.3784
            77  C8x C    36.1515  -13.0786
            78  C1c C    42.1662  -15.1834
            79  O5a O    40.9760  -13.0902
            80  N1b N    43.3560  -14.4963
            81  C1c C    42.1664  -16.5898
            82  C1a C    43.3591  -17.2783
            83  C1a C    40.9343  -17.3015
            84  C5a C    44.5462  -15.1834
            85  C1c C    45.7360  -14.4963
            86  O5a O    44.5464  -16.5898
            87  C1a C    46.9262  -15.1834
            88  N1b N    45.7360  -13.0902
            89  C5a C    46.9289  -12.4013
            90  C1c C    48.1148  -13.0859
            91  O5a O    46.9290  -10.9903
            92  C1b C    49.3067  -12.3975
            93  N1b N    48.1150  -14.4898
            94  C5a C    49.3088  -15.1789
            95  C1c C    50.4948  -14.4940
            96  O5a O    49.3091  -16.5897
            97  N1b N    51.6869  -15.1823
            98  C1b C    49.3067  -10.9903
            99  C6a C    50.4991  -10.3016
            100 O6a O    51.6847  -10.9861
            101 O6a O    50.4992   -8.8903
            102 C1b C    50.4947  -13.0902
            103 C1b C    51.6900  -12.4033
            104 C6a C    52.8728  -13.0894
            105 O6a O    54.0692  -12.4018
            106 O6a O    52.8699  -14.4899
            107 C5a C    51.6869  -16.5823
            108 O5a O    50.4510  -17.2960
            109 C1c C    52.8823  -17.2727
            110 C1b C    54.0631  -16.5912
            111 N1b N    52.8825  -18.6896
            112 C6a C    55.2575  -17.2811
            113 O6a O    56.4456  -16.5955
            114 O6a O    55.2574  -18.6897
            115 C5a C    51.6458  -19.4040
            116 O5a O    50.4379  -18.7070
            117 C1b C    51.6462  -20.7899
            118 C1b C    52.8692  -21.4956
            119 C6a C    54.0693  -20.8021
            120 O6a O    55.2548  -21.4860
            121 O6a O    54.0691  -19.3903
            122 O1a O    33.7202  -10.2854
            123 C8x C     7.6559  -13.0902
            124 N4x N     6.3326  -12.6331
            125 C8y C     5.4889  -13.7503
            126 C8y C     6.2907  -14.8980
            127 C8x C     4.0941  -13.8709
            128 C8x C     3.5012  -15.1392
            129 C8x C     4.3030  -16.2868
            130 C8x C     5.6978  -16.1662
BOND        134
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     5   6 2
            6     5   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    9  15 1
            15   15  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   13  19 1
            19   13  20 1
            20   20  21 1 #Up
            21   20  22 1
            22   19  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1 #Up
            28   28  29 1
            29   29  30 1
            30   29  31 2
            31   27  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1 #Down
            36   36  37 1
            37   37  38 1
            38   37  39 1
            39   35  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1 #Up
            44   43  45 1
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 2
            49   49  50 1
            50   46  50 2
            51   45  51 1
            52   45  52 2
            53   51  53 1
            54   53  54 1
            55   54  55 1
            56   54  56 2
            57   51  57 1 #Down
            58   55  58 1
            59   58  59 1
            60   55  60 1 #Up
            61   59  61 1
            62   59  62 2
            63   60  63 1
            64   63  64 2
            65   64  65 1
            66   65  66 2
            67   66  67 1
            68   67  68 2
            69   63  68 1
            70   61  69 1 #Down
            71   61  70 1
            72   69  71 1
            73   70  72 1
            74   72  73 2
            75   73  74 1
            76   74  75 2
            77   75  76 1
            78   76  77 2
            79   72  77 1
            80   71  78 1
            81   71  79 2
            82   78  80 1 #Up
            83   78  81 1
            84   81  82 1
            85   81  83 1
            86   80  84 1
            87   84  85 1
            88   84  86 2
            89   85  87 1
            90   85  88 1 #Up
            91   88  89 1
            92   89  90 1
            93   89  91 2
            94   90  92 1
            95   90  93 1 #Down
            96   93  94 1
            97   94  95 1
            98   94  96 2
            99   95  97 1 #Down
            100  92  98 1
            101  98  99 1
            102  99 100 1
            103  99 101 2
            104  95 102 1
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108 104 106 2
            109  97 107 1
            110 107 108 2
            111 107 109 1
            112 109 110 1
            113 109 111 1 #Down
            114 110 112 1
            115 112 113 1
            116 112 114 2
            117 111 115 1
            118 115 116 2
            119 115 117 1
            120 117 118 1
            121 118 119 1
            122 119 120 1
            123 119 121 2
            124  75 122 1
            125   1 123 2
            126 123 124 1
            127 124 125 1
            128 125 126 1
            129   1 126 1
            130 125 127 2
            131 127 128 1
            132 128 129 2
            133 129 130 1
            134 126 130 2
///
ENTRY       D11965                      Drug
NAME        alpha 1-Antitrypsin;
            Human alpha 1-Proteinase inibitor, freeze-dried concentrated;
            Lynspad (TN)
REMARK      Therapeutic category: 6343
            ATC code: B02AB02
            Product: D11965<JP>
EFFICACY    Elastase inhibitor
TARGET      SERPINA1 [HSA:5265] [KO:K03984]
DBLINKS     CAS: 9041-92-3
///
ENTRY       D11966            Mixture   Drug
NAME        Cabotegravir and rilpivirine;
            Cabenuva (TN)
COMPONENT   (Cabotegravir [DR:D10548] | Cabotegravir sodium [DR:D10549]), (Rilpivirine [DR:D09720] | Rilpivirine hydrochloride [DR:D09958])
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
             DG02924  UGT substrate
              DG03183  UGT1A1 substrate
              DG03188  UGT1A9 substrate
REMARK      Product: D11966<US>
EFFICACY    Antiviral
  DISEASE   HIV-1 infection [DS:H01563]
COMMENT     Cabotegravir is primarily metabolized by UGT1A1 with some contribution from UGT1A9.
            Rilpivirine is primarily metabolized by CYP3A.
TARGET      HIV-1 reverse transcriptase [KO:K24802]
            HIV-1 integrase [KO:K24803]
METABOLISM  Enzyme: UGT1A1 [HSA:54658], CYP3A [HSA:1576 1577 1551]; UGT1A9 [HSA:54600]
INTERACTION  
///
ENTRY       D11967            Mixture   Drug
NAME        Daratumumab and hyaluronidase;
            Daratumumab (genetical recombination) and vorhyaluronidase alfa (genetical recombination);
            Daratumumab and hyaluronidase-fihj;
            Darzalex faspro (TN);
            Darzquro (TN)
COMPONENT   Daratumumab [DR:D10777], (Hyaluronidase [DR:D04456] | Hyaluronidase (human recombinant) [DR:D06604])
REMARK      Therapeutic category: 4291
            Product: D11967<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Multiple myeloma [DS:H00010]
            Light chain amyloidosis [DS:H02499]
COMMENT     Treatment of light chain (AL) amyloidosis
///
ENTRY       D11968                      Drug
NAME        Teneligliptin hydrobromide (JAN)
FORMULA     (C22H30N6OS)2. 5HBr
EXACT_MASS  1252.0712
MOL_WEIGHT  1257.7161
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG03191  FMO1 substrate
             DG02950  FMO3 substrate
            Metabolizing enzyme inhibitor
             DG01645  CYP2D6 inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
              DG01522  CYP3A4 inhibitor
             DG02951  FMO inhibitor
REMARK      ATC code: A10BH08
            Chemical structure group: DG01283
            Product (DG01283): D09756<JP>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
METABOLISM  Enzyme: CYP3A4 [HSA:1576], FMO1 [HSA:2326], FMO3 [HSA:2328]
INTERACTION CYP inhibition: CYP2D6 [HSA:1565], CYP3A4 [HSA:1576], FMO [HSA:2326 2327 2328 2329 2330]
DBLINKS     CAS: 906093-29-6
ATOM        65
            1   N1x N    18.7600  -13.2300
            2   C1x C    17.3600  -13.2300
            3   C1y C    16.9400  -14.5600
            4   C1x C    18.0600  -15.4000
            5   C1y C    19.1800  -14.5600
            6   C5a C    20.3700  -15.2600
            7   N1y N    21.5600  -14.5600
            8   C1x C    23.3800  -13.2300
            9   C1x C    21.9800  -13.2300
            10  C1x C    22.6800  -15.4000
            11  S2x S    23.8000  -14.5600
            12  N1y N    15.7500  -15.2600
            13  C1x C    14.5600  -14.5600
            14  C1x C    13.3000  -15.2600
            15  N1y N    13.3000  -16.6600
            16  C1x C    14.4900  -17.3600
            17  C1x C    15.7500  -16.6600
            18  C8y C    12.1100  -17.3600
            19  C8y C    10.2900  -18.6900
            20  C8x C    11.6900  -18.6900
            21  N4y N    10.9900  -16.5200
            22  N5x N     9.8700  -17.3600
            23  C8y C    10.9900  -15.1200
            24  C8x C    12.1800  -14.4200
            25  C8x C    12.1800  -13.0200
            26  C8x C    10.9900  -12.3200
            27  C8x C     9.8000  -13.0200
            28  C8x C     9.8000  -14.4200
            29  C1a C     9.4500  -19.8100
            30  O5a O    20.3700  -16.6600
            31  X   Br   28.1400  -16.3800
            32  N1x N    18.7600  -13.2300
            33  C1x C    17.3600  -13.2300
            34  C1y C    16.9400  -14.5600
            35  C1x C    18.0600  -15.4000
            36  C1y C    19.1800  -14.5600
            37  C5a C    20.3700  -15.2600
            38  N1y N    21.5600  -14.5600
            39  C1x C    21.9800  -13.2300
            40  C1x C    23.3800  -13.2300
            41  S2x S    23.8000  -14.5600
            42  C1x C    22.6800  -15.4000
            43  O5a O    20.3700  -16.6600
            44  N1y N    15.7500  -15.2600
            45  C1x C    14.5600  -14.5600
            46  C1x C    13.3000  -15.2600
            47  N1y N    13.3000  -16.6600
            48  C1x C    14.4900  -17.3600
            49  C1x C    15.7500  -16.6600
            50  C8y C    12.1100  -17.3600
            51  C8x C    11.6900  -18.6900
            52  C8y C    10.2900  -18.6900
            53  N5x N     9.8700  -17.3600
            54  N4y N    10.9900  -16.5200
            55  C8y C    10.9900  -15.1200
            56  C8x C    12.1800  -14.4200
            57  C8x C    12.1800  -13.0200
            58  C8x C    10.9900  -12.3200
            59  C8x C     9.8000  -13.0200
            60  C8x C     9.8000  -14.4200
            61  C1a C     9.4500  -19.8100
            62  X   Br   28.1400  -16.3800
            63  X   Br   28.1400  -16.3800
            64  X   Br   28.1400  -16.3800
            65  X   Br   28.1400  -16.3800
BOND        68
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Down
            7     6   7 1
            8     8   9 1
            9     9   7 1
            10    7  10 1
            11   10  11 1
            12    8  11 1
            13    3  12 1 #Down
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   15  18 1
            21   19  20 1
            22   20  18 2
            23   18  21 1
            24   21  22 1
            25   19  22 2
            26   21  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   19  29 1
            34    6  30 2
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   32  36 1
            40   36  37 1 #Down
            41   37  38 1
            42   40  39 1
            43   39  38 1
            44   38  42 1
            45   42  41 1
            46   40  41 1
            47   34  44 1 #Down
            48   44  45 1
            49   45  46 1
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   44  49 1
            54   47  50 1
            55   52  51 1
            56   51  50 2
            57   50  54 1
            58   54  53 1
            59   52  53 2
            60   54  55 1
            61   55  56 2
            62   56  57 1
            63   57  58 2
            64   58  59 1
            65   59  60 2
            66   55  60 1
            67   52  61 1
            68   37  43 2
BRACKET     1     7.7000  -20.5800    7.7000  -11.8300
            1    24.2200  -11.8300   24.2200  -20.5800
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   9   8  11  10  30  12  13  14  15
            1   16  17  18  20  19  22  21  23  24  25  26  27  28  29
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56  57  58  59  60  61
            2    26.8100  -17.0100   26.8100  -15.7500
            2    29.2600  -15.7500   29.2600  -17.0100
            2  5
  ORIGINAL  2   31
  REPEAT    2   62  63  64  65
///
ENTRY       D11969                      Drug
NAME        Mobocertinib succinate (JAN);
            Exkivity (TN)
FORMULA     C32H39N7O4. C4H6O4
EXACT_MASS  703.333
MOL_WEIGHT  703.7846
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Chemical structure group: DG03148
            Product (DG03148): D11969<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
  DISEASE   Non-small cell lung cancer (EGFR exon 20 insertion mutation) [DS:H00014]
TARGET      EGFR* [HSA_VAR:1956v2] [HSA:1956] [KO:K04361]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
ATOM        51
            1   C8y C    19.3101  -20.0765
            2   C8y C    20.5691  -19.3770
            3   C8x C    20.5691  -17.9781
            4   C8y C    19.3800  -17.2786
            5   C8y C    18.1210  -17.9781
            6   C8x C    18.1210  -19.3770
            7   N1b N    16.9319  -17.2786
            8   C8y C    16.9319  -15.8797
            9   N5x N    18.1909  -15.1802
            10  C8x C    18.1909  -13.7813
            11  C8y C    16.9319  -13.0818
            12  C8y C    15.7428  -13.7813
            13  N5x N    15.7428  -15.1802
            14  C8y C    14.5537  -13.0818
            15  O2a O    19.3800  -15.8797
            16  C1a C    20.5691  -15.1802
            17  C8x C    14.2739  -11.6829
            18  N4y N    12.8750  -11.5430
            19  C8y C    12.3154  -12.8020
            20  C8y C    13.2947  -13.7113
            21  C8x C    10.9864  -13.2217
            22  C8x C    10.6367  -14.5507
            23  C8x C    11.6859  -15.5299
            24  C8x C    13.0149  -15.1103
            25  C1a C    12.1755  -10.2839
            26  N1c N    21.7582  -20.0765
            27  C1a C    21.7582  -21.4754
            28  C1b C    22.9473  -19.4470
            29  N1b N    19.3101  -21.4754
            30  C5a C    18.1210  -22.1749
            31  C2b C    16.8620  -21.4754
            32  O5a O    18.1210  -23.5738
            33  C1b C    24.2064  -20.1464
            34  N1c N    25.3955  -19.4470
            35  C1a C    26.5846  -20.1464
            36  C1a C    25.3955  -18.0480
            37  C2a C    15.6729  -22.1749
            38  C7a C    16.9319  -11.6829
            39  O7a O    15.7428  -10.9134
            40  O6a O    18.1210  -10.9134
            41  C1c C    15.7428   -9.5145
            42  C1a C    14.4838   -8.8150
            43  C1a C    16.9319   -8.8150
            44  C6a C    26.3900  -12.8800
            45  C1b C    27.6024  -13.5800
            46  O6a O    25.1776  -13.5800
            47  C1b C    28.7979  -12.8896
            48  C6a C    29.9853  -13.5751
            49  O6a O    31.1765  -12.8871
            50  O6a O    29.9855  -14.9798
            51  O6a O    26.3900  -11.4800
BOND        53
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16    4  15 1
            17   15  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   14  20 1
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   20  24 1
            28   18  25 1
            29    2  26 1
            30   26  27 1
            31   26  28 1
            32    1  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   28  33 1
            37   33  34 1
            38   34  35 1
            39   34  36 1
            40   31  37 2
            41   11  38 1
            42   38  39 1
            43   38  40 2
            44   39  41 1
            45   41  42 1
            46   41  43 1
            47   44  45 1
            48   44  46 1
            49   45  47 1
            50   47  48 1
            51   48  49 1
            52   48  50 2
            53   44  51 2
///
ENTRY       D11970                      Drug
NAME        Ritlecitinib tosilate (JAN);
            Ritlecitinib tosylate
FORMULA     C15H19N5O. C7H8O3S
EXACT_MASS  457.1784
MOL_WEIGHT  457.5459
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
EFFICACY    Antirheumatic, Janus kinase (JAK) inhibitor
TARGET      JAK3 [HSA:3718] [KO:K11218]
INTERACTION  
DBLINKS     CAS: 2192215-81-7
ATOM        32
            1   N1y N    17.6119  -17.4763
            2   C1y C    17.6119  -18.8804
            3   C1x C    16.4184  -19.5825
            4   C1x C    15.1546  -18.8804
            5   C1y C    15.1546  -17.4763
            6   C1x C    16.4184  -16.7742
            7   C5a C    18.8054  -16.7742
            8   C2b C    19.9990  -17.4763
            9   O5a O    18.8054  -15.3700
            10  C2a C    21.1925  -16.7742
            11  N1b N    13.9611  -16.7742
            12  C8y C    13.9611  -15.3700
            13  C8y C    12.7675  -14.6679
            14  C8y C    12.7675  -13.2638
            15  N5x N    13.9611  -12.5617
            16  C8x C    15.1546  -13.2638
            17  N5x N    15.1546  -14.6679
            18  C8x C    11.4336  -15.0892
            19  C8x C    10.5911  -13.9659
            20  N4x N    11.4336  -12.8425
            21  C1a C    18.8054  -19.5825
            22  C8x C    24.1413  -16.2827
            23  C8x C    24.1413  -17.6869
            24  C8y C    25.3573  -18.3890
            25  C8x C    26.5734  -17.6869
            26  C8x C    26.5734  -16.2827
            27  C8y C    25.3573  -15.5806
            28  C1a C    25.3573  -19.7930
            29  S4a S    25.3573  -14.1767
            30  O1d O    23.9531  -14.1767
            31  O1d O    26.7615  -14.1767
            32  O1d O    25.3573  -12.7725
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 2
            11    5  11 1 #Up
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 1
            23    2  21 1 #Up
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   24  28 1
            31   27  29 1
            32   29  30 2
            33   29  31 2
            34   29  32 1
///
ENTRY       D11971                      Drug
NAME        Tozinameran (JAN);
            COVID-19 mRNA vaccine (nucleoside-modified);
            Tozinameran and riltozinameran;
            Comirnaty (TN);
            Pfizer-biontech Covid-19 vaccine (TN)
CLASS       Antiviral
             DG03172  COVID-19 vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BX03
            Product: D11971<JP/US>
EFFICACY    Active immunization (SARS-CoV-2)
  DISEASE   Prevention of COVID-19 [DS:H02398]
COMMENT     Tozinameran is mRNA encoding full length of spike protein analog of SARS-CoV-2
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
INTERACTION  
DBLINKS     CAS: 2417899-77-3
///
ENTRY       D11972                      Drug
NAME        Acoramidis (USAN)
FORMULA     C15H17FN2O3
EXACT_MASS  292.1223
MOL_WEIGHT  292.3055
REMARK      Chemical structure group: DG03143
EFFICACY    Amyloidogenesis suppressant
COMMENT     Treatment of patients with transthyretin amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731]
DBLINKS     CAS: 1446711-81-4
            PDB-CCD: 16V
ATOM        21
            1   C8y C    12.5300  -12.6700
            2   C8y C    12.5300  -14.0700
            3   C8x C    13.7424  -14.7700
            4   C8x C    14.9549  -14.0700
            5   C8y C    14.9549  -12.6700
            6   C8x C    13.7424  -11.9700
            7   C6a C    16.1860  -11.9590
            8   O6a O    17.3912  -12.6547
            9   O6a O    16.1857  -10.5701
            10  X   F    11.3176  -14.7700
            11  O2a O    11.3176  -11.9700
            12  C1b C    10.1221  -12.6604
            13  C1b C     8.9347  -11.9749
            14  C1b C     7.7435  -12.6629
            15  C8y C     6.5540  -11.9762
            16  C8y C     6.6671  -10.5727
            17  N4x N     5.3721  -10.0323
            18  N5x N     4.4580  -11.0969
            19  C8y C     5.1880  -12.2953
            20  C1a C     7.8511   -9.8507
            21  C1a C     4.6365  -13.6102
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   16  20 1
            22   19  21 1
///
ENTRY       D11973                      Drug
NAME        Acoramidis hydrochloride (JAN/USAN)
FORMULA     C15H17FN2O3. HCl
EXACT_MASS  328.099
MOL_WEIGHT  328.7664
REMARK      Chemical structure group: DG03143
EFFICACY    Amyloidogenesis suppressant
COMMENT     Treatment of patients with transthyretin amyloidosis
TARGET      TTR [HSA:7276] [KO:K20731]
DBLINKS     CAS: 2242751-53-5
ATOM        22
            1   C8y C    20.1993  -16.5521
            2   C8y C    20.1993  -17.9548
            3   C8x C    21.4618  -18.6562
            4   C8x C    22.6541  -17.9548
            5   C8y C    22.6541  -16.5521
            6   C8x C    21.4618  -15.8508
            7   C6a C    23.9165  -15.8508
            8   O6a O    25.1088  -16.5521
            9   O6a O    23.9165  -14.4480
            10  X   F    19.0070  -18.6562
            11  O2a O    19.0070  -15.8508
            12  C1b C    17.8147  -16.5521
            13  C1b C    16.6224  -15.8508
            14  C1b C    15.4301  -16.5521
            15  C8y C    14.2378  -15.8508
            16  C8y C    14.3079  -14.4480
            17  N4x N    13.0454  -13.9571
            18  N5x N    12.1337  -15.0091
            19  C8y C    12.8350  -16.2014
            20  C1a C    15.5002  -13.7467
            21  C1a C    12.2739  -17.5340
            22  X   Cl   25.7600  -18.7600
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11    1  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   16  20 1
            22   19  21 1
///
ENTRY       D11974                      Drug
NAME        Centhaquine (USAN)
FORMULA     C22H25N3
EXACT_MASS  331.2048
MOL_WEIGHT  331.454
REMARK      Chemical structure group: DG03144
EFFICACY    Resuscitative agent
COMMENT     Treatment for patients with hypovolemic shock
TARGET      EDNR [HSA:1909 1910] [KO:K04197 K04198]
DBLINKS     CAS: 57961-90-7
ATOM        25
            1   C8y C    15.6800  -13.5800
            2   C8y C    15.6800  -12.1800
            3   C8x C    16.8700  -11.4800
            4   C8x C    18.1300  -12.1800
            5   C8y C    18.1300  -13.5800
            6   N5x N    16.8700  -14.2800
            7   C8x C    14.4900  -14.2800
            8   C8x C    13.2300  -13.5800
            9   C8x C    13.2300  -12.1800
            10  C8x C    14.4900  -11.4800
            11  C1b C    19.3200  -14.2800
            12  C1b C    20.5100  -13.5800
            13  N1y N    21.7000  -14.2800
            14  C1x C    22.8900  -13.5800
            15  C1x C    24.1500  -14.2800
            16  N1y N    24.1500  -15.6800
            17  C1x C    22.9600  -16.3800
            18  C1x C    21.7000  -15.6800
            19  C8y C    25.3400  -16.3800
            20  C8x C    26.5300  -15.6800
            21  C8y C    27.7900  -16.3800
            22  C8x C    27.7900  -17.7800
            23  C8x C    26.6000  -18.4800
            24  C8x C    25.3400  -17.7800
            25  C1a C    28.9800  -15.6800
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   21  25 1
///
ENTRY       D11975                      Drug
NAME        Centhaquine citrate (USAN)
FORMULA     C22H25N3. C6H8O7
EXACT_MASS  523.2319
MOL_WEIGHT  523.5775
REMARK      Chemical structure group: DG03144
EFFICACY    Resuscitative agent
COMMENT     Treatment of patients with hypovolemic shock
TARGET      EDNR [HSA:1909 1910] [KO:K04197 K04198]
DBLINKS     CAS: 1480809-77-5
ATOM        38
            1   C8y C    13.2219  -14.8394
            2   C8y C    13.2219  -13.4328
            3   C8x C    14.4174  -12.7296
            4   C8x C    15.6130  -13.4328
            5   C8y C    15.6130  -14.8394
            6   N5x N    14.4174  -15.5427
            7   C8x C    12.0263  -15.5427
            8   C8x C    10.7604  -14.8394
            9   C8x C    10.7604  -13.4328
            10  C8x C    12.0263  -12.7296
            11  C1b C    16.8086  -15.5427
            12  C1b C    18.0041  -14.8394
            13  N1y N    19.1997  -15.5427
            14  C1x C    20.3952  -14.8394
            15  C1x C    21.6611  -15.5427
            16  N1y N    21.6611  -16.9492
            17  C1x C    20.4656  -17.6525
            18  C1x C    19.1997  -16.9492
            19  C8y C    22.8567  -17.6525
            20  C8x C    24.0523  -16.9492
            21  C8y C    25.3182  -17.6525
            22  C8x C    25.3182  -18.9887
            23  C8x C    24.1226  -19.6920
            24  C8x C    22.8567  -18.9887
            25  C1a C    26.5137  -16.9492
            26  C1d C    33.6056  -15.8930
            27  C1b C    32.4854  -16.5931
            28  C1b C    34.7959  -16.5931
            29  C6a C    34.3058  -14.7728
            30  O1a O    32.9055  -14.7728
            31  C6a C    31.2952  -15.9630
            32  C6a C    34.7959  -17.9934
            33  O6a O    33.6056  -13.5825
            34  O6a O    35.8461  -14.7728
            35  O6a O    30.0349  -16.6632
            36  O6a O    31.2952  -14.6327
            37  O6a O    36.1962  -18.7636
            38  O6a O    33.6056  -18.7636
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   21  25 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   26  30 1
            33   27  31 1
            34   28  32 1
            35   29  33 1
            36   29  34 2
            37   31  35 1
            38   31  36 2
            39   32  37 1
            40   32  38 2
///
ENTRY       D11976                      Drug
NAME        Fezolinetant (USAN)
FORMULA     C16H15FN6OS
EXACT_MASS  358.1012
MOL_WEIGHT  358.3933
EFFICACY    Hormone modulator, Tachykinin receptor 3 antagonist
COMMENT     Treatment of moderate to severe vasomotor symptoms (VMS) associated with menopause
TARGET      TACR3 (NK3R) [HSA:6870] [KO:K04224]
DBLINKS     CAS: 1629229-37-3
ATOM        25
            1   C8y C    21.7700  -16.3100
            2   C8x C    21.7700  -17.7100
            3   C8x C    20.5800  -18.4100
            4   C8y C    19.3200  -17.7100
            5   C8x C    19.3200  -16.3100
            6   C8x C    20.5800  -15.6100
            7   C5a C    22.9600  -15.6100
            8   N1y N    24.1500  -16.3100
            9   C1x C    25.3400  -15.6100
            10  C1x C    26.6000  -16.3100
            11  N4y N    26.6000  -17.7100
            12  C8y C    25.4100  -18.4100
            13  C1y C    24.1500  -17.7100
            14  O5a O    22.9600  -14.2100
            15  X   F    18.1300  -18.4100
            16  C1a C    22.9600  -18.4100
            17  C8y C    27.5800  -18.6200
            18  N5x N    27.0200  -19.8800
            19  N5x N    25.6900  -19.7400
            20  C8y C    28.9800  -18.3400
            21  N5x N    29.5400  -17.0800
            22  C8y C    30.9400  -17.2200
            23  N5x N    31.2200  -18.5500
            24  S2x S    30.0300  -19.3200
            25  C1a C    31.8500  -16.1700
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    7  14 2
            16    4  15 1
            17   13  16 1
            18   11  17 1
            19   17  18 2
            20   18  19 1
            21   12  19 2
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   20  24 1
            28   22  25 1
///
ENTRY       D11977                      Drug
NAME        Fruquintinib (USAN)
FORMULA     C21H19N3O5
EXACT_MASS  393.1325
MOL_WEIGHT  393.3927
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      VEGFR1 (FLT1) [HSA:2321] [KO:K05096]
            VEGFR2 (KDR) [HSA:3791] [KO:K05098]
            VEGFR3 (FLT4) [HSA:2324] [KO:K05097]
DBLINKS     CAS: 1194506-26-7
ATOM        29
            1   C8y C    11.6200  -16.1700
            2   C8y C    11.6200  -17.5700
            3   C8y C    12.8324  -18.2700
            4   N5x N    14.0449  -17.5700
            5   C8x C    14.0449  -16.1700
            6   N5x N    12.8324  -15.4700
            7   C8x C    10.4076  -15.4700
            8   C8y C     9.1951  -16.1700
            9   C8y C     9.1951  -17.5700
            10  C8x C    10.4076  -18.2700
            11  O2a O     7.9640  -15.4590
            12  C1a C     6.7588  -16.1547
            13  O2a O     7.9640  -18.2810
            14  C1a C     6.7588  -17.5853
            15  O2a O    12.8324  -19.6698
            16  C8y C    14.0280  -20.3602
            17  C8x C    14.0281  -21.7697
            18  C8x C    15.2406  -22.4696
            19  C8y C    16.4530  -21.7695
            20  C8y C    16.4529  -20.3600
            21  C8x C    15.2404  -19.6601
            22  C8y C    17.7936  -22.2050
            23  C8y C    18.6220  -21.0646
            24  O2x O    17.7934  -19.9243
            25  C1a C    20.0200  -21.0645
            26  C5a C    18.2205  -23.5189
            27  N1b N    19.5705  -23.8059
            28  O5a O    17.2741  -24.5701
            29  C1a C    20.5232  -22.7475
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14    9  13 1
            15   13  14 1
            16    3  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   22  23 2
            26   23  24 1
            27   20  24 1
            28   23  25 1
            29   22  26 1
            30   26  27 1
            31   26  28 2
            32   27  29 1
///
ENTRY       D11978                      Drug
NAME        Inupadenant (USAN)
FORMULA     C25H26F2N8O4S2
EXACT_MASS  604.1486
MOL_WEIGHT  604.6519
REMARK      Chemical structure group: DG03145
EFFICACY    Antineoplastic, Adenosine A2A receptor antagonist
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 2246607-08-7
ATOM        41
            1   C1x C    19.0400  -18.0600
            2   N1y N    19.0400  -19.4600
            3   C1x C    20.2300  -20.1600
            4   C1x C    21.4900  -19.4600
            5   N1y N    21.4900  -18.0600
            6   C1x C    20.2300  -17.3600
            7   C8y C    22.6800  -17.3600
            8   C8y C    23.8700  -18.0600
            9   C8x C    25.0600  -17.3600
            10  C8y C    25.0600  -15.9600
            11  C8y C    23.9400  -15.2600
            12  C8x C    22.6800  -15.9600
            13  C1b C    17.8500  -20.1600
            14  C1b C    16.6600  -19.4600
            15  N4y N    15.4700  -20.1600
            16  C8y C    11.9700  -21.0700
            17  C8y C    13.3700  -21.0700
            18  C8y C    14.0700  -19.8800
            19  N5x N    13.3700  -18.6200
            20  C8y C    11.9700  -18.6200
            21  N4y N    11.2700  -19.8800
            22  S2x S    14.2800  -22.1200
            23  C8y C    15.6100  -21.5600
            24  N5x N     9.8700  -20.1600
            25  C8y C     9.7300  -21.5600
            26  N5x N    11.0600  -22.1200
            27  C8y C     8.5400  -22.2600
            28  O2x O     7.2800  -21.7000
            29  C8x C     6.3000  -22.7500
            30  C8x C     7.0000  -23.9400
            31  C8x C     8.4000  -23.6600
            32  N1a N    11.2700  -17.4300
            33  O5x O    16.8000  -22.2600
            34  X   F    26.2500  -15.2600
            35  X   F    23.8700  -19.4600
            36  O2a O    24.0100  -13.8600
            37  C1b C    25.2000  -13.1600
            38  C1b C    26.3900  -13.8600
            39  S4a S    27.6500  -13.2300
            40  C1a C    28.8400  -13.9300
            41  O3c O    27.6500  -11.8300
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   16  21 1
            23   17  22 1
            24   22  23 1
            25   23  15 1
            26   18  15 1
            27   21  24 1
            28   24  25 2
            29   25  26 1
            30   16  26 2
            31   25  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   27  31 2
            37   20  32 1
            38   23  33 2
            39   10  34 1
            40    8  35 1
            41   11  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   39  41 2
///
ENTRY       D11979                      Drug
NAME        Inupadenant hydrochloride (USAN)
FORMULA     C25H26F2N8O4S2. HCl
EXACT_MASS  640.1253
MOL_WEIGHT  641.1129
REMARK      Chemical structure group: DG03145
EFFICACY    Antineoplastic, Adenosine A2A receptor antagonist
TARGET      ADORA2A [HSA:135] [KO:K04266]
DBLINKS     CAS: 2411004-22-1
ATOM        42
            1   C1x C    20.0982  -16.3867
            2   N1y N    20.0982  -17.7873
            3   C1x C    21.2887  -18.4876
            4   C1x C    22.5492  -17.7873
            5   N1y N    22.5492  -16.3867
            6   C1x C    21.2887  -15.6864
            7   C8y C    23.7397  -15.6864
            8   C8y C    24.9302  -16.3867
            9   C8x C    26.1207  -15.6864
            10  C8y C    26.1207  -14.2859
            11  C8y C    25.0003  -13.5856
            12  C8x C    23.7397  -14.2859
            13  C1b C    18.9078  -18.4876
            14  C1b C    17.7173  -17.7873
            15  N4y N    16.5268  -18.4876
            16  C8y C    13.0253  -19.3980
            17  C8y C    14.4259  -19.3980
            18  C8y C    15.1262  -18.2075
            19  N5x N    14.4259  -16.9469
            20  C8y C    13.0253  -16.9469
            21  N4y N    12.3251  -18.2075
            22  S2x S    15.3363  -20.4484
            23  C8y C    16.6668  -19.8882
            24  N5x N    10.9245  -18.4876
            25  C8y C    10.7844  -19.8882
            26  N5x N    12.1150  -20.4484
            27  C8y C     9.5939  -20.5884
            28  O2x O     8.3334  -20.0282
            29  C8x C     7.3530  -21.0786
            30  C8x C     8.0533  -22.2691
            31  C8x C     9.4539  -21.9890
            32  N1a N    12.3251  -15.7565
            33  O5x O    17.8573  -20.5884
            34  X   F    27.3112  -13.5856
            35  X   F    24.9302  -17.7873
            36  O2a O    25.0703  -12.1850
            37  C1b C    26.2608  -11.4847
            38  C1b C    27.4513  -12.1850
            39  S4a S    28.7118  -11.5547
            40  C1a C    29.9023  -12.2550
            41  O3c O    28.7118  -10.1542
            42  X   Cl   29.1200  -20.5800
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13    7  12 2
            14    2  13 1
            15   13  14 1
            16   14  15 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   16  21 1
            23   17  22 1
            24   22  23 1
            25   23  15 1
            26   18  15 1
            27   21  24 1
            28   24  25 2
            29   25  26 1
            30   16  26 2
            31   25  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 2
            35   30  31 1
            36   27  31 2
            37   20  32 1
            38   23  33 2
            39   10  34 1
            40    8  35 1
            41   11  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   39  41 2
///
ENTRY       D11980                      Drug
NAME        Lazertinib (USAN)
FORMULA     C30H34N8O3
EXACT_MASS  554.2754
MOL_WEIGHT  554.6428
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Chemical structure group: DG03205
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of non-small cell lung cancer (NSCLC)
TARGET      EGFR* [HSA_VAR:1956v3] [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1903008-80-9
ATOM        41
            1   C8x C    19.6000  -16.5200
            2   C8y C    19.6000  -15.1200
            3   C8y C    20.7900  -14.4200
            4   C8x C    22.0500  -15.1200
            5   C8y C    22.0500  -16.5200
            6   C8y C    20.7900  -17.2200
            7   N1y N    23.2400  -17.2200
            8   N1b N    18.4100  -14.4200
            9   O2a O    20.7900  -13.0200
            10  C1x C    24.4300  -16.5200
            11  C1x C    25.6900  -17.2200
            12  O2x O    25.6900  -18.6200
            13  C1x C    24.5000  -19.3200
            14  C1x C    23.2400  -18.6200
            15  N1b N    20.7900  -18.6200
            16  C5a C    19.6000  -19.3200
            17  C2b C    18.4100  -18.6200
            18  O5a O    19.6000  -20.7200
            19  C2a C    17.2200  -19.3200
            20  C1a C    22.0024  -12.3200
            21  C8y C    18.4100  -13.0200
            22  N5x N    19.6224  -12.3200
            23  C8x C    19.6224  -10.9200
            24  C8x C    18.4100  -10.2200
            25  C8y C    17.1976  -10.9200
            26  N5x N    17.1976  -12.3200
            27  N4y N    16.0021  -10.2296
            28  N5x N    16.0060   -8.8202
            29  C8y C    14.6699   -8.3811
            30  C8y C    13.8394   -9.5161
            31  C8x C    14.6622  -10.6566
            32  C8y C    14.2506   -7.0741
            33  C8x C    15.2062   -6.0202
            34  C8x C    14.7782   -4.6872
            35  C8x C    13.4098   -4.3914
            36  C8x C    12.4542   -5.4453
            37  C8x C    12.8822   -6.7783
            38  C1b C    12.4600   -9.5114
            39  N1c N    11.7522  -10.7279
            40  C1a C    10.3601  -10.7232
            41  C1a C    12.4424  -11.9324
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     3   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21    9  20 1
            22    8  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   27  31 1
            35   29  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   30  38 1
            43   38  39 1
            44   39  40 1
            45   39  41 1
///
ENTRY       D11981                      Drug
NAME        Luvadaxistat (USAN/INN)
FORMULA     C13H11F3N2O2
EXACT_MASS  284.0773
MOL_WEIGHT  284.2339
EFFICACY    Antipsychotic, D-Amino acid oxidase inhibitor
COMMENT     Treatment of schizophrenia
TARGET      DAO [HSA:1610] [KO:K00273]
DBLINKS     CAS: 1425511-32-5
ATOM        20
            1   N5x N    22.1900  -14.0000
            2   C8y C    22.1900  -15.4000
            3   C8x C    23.4024  -16.1000
            4   C8y C    24.6149  -15.4000
            5   C8y C    24.6149  -14.0000
            6   N4x N    23.4024  -13.3000
            7   O5x O    25.8460  -13.2890
            8   O1a O    25.8460  -16.1110
            9   C1b C    20.9776  -16.1000
            10  C1b C    19.7821  -15.4096
            11  C8y C    18.5947  -16.0951
            12  C8x C    17.4035  -15.4071
            13  C8x C    16.1910  -16.1069
            14  C8y C    16.1908  -17.5069
            15  C8x C    17.3820  -18.1949
            16  C8x C    18.5945  -17.4951
            17  C1d C    14.9658  -18.2141
            18  X   F    13.7534  -18.9141
            19  X   F    14.2658  -17.0017
            20  X   F    15.6658  -19.4266
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     4   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   17  19 1
            21   17  20 1
///
ENTRY       D11982                      Drug
NAME        Trazpiroben (USAN/INN)
FORMULA     C31H39N3O4
EXACT_MASS  517.2941
MOL_WEIGHT  517.6591
EFFICACY    Prokinetic, Dopamine receptor antagonist
COMMENT     Treatment of gastrointestinal (GI) motility disorders
TARGET      DRD2 [HSA:1813] [KO:K04145]
            DRD3 [HSA:1814] [KO:K04146]
DBLINKS     CAS: 1352993-39-5
ATOM        38
            1   C8x C     8.6102  -23.4505
            2   C8x C     8.6102  -24.8506
            3   C8x C     9.8003  -25.5506
            4   C8x C    11.0603  -24.8506
            5   C8y C    11.0603  -23.4505
            6   C8x C     9.8003  -22.7505
            7   C5a C    12.2504  -22.7505
            8   C1b C    13.4404  -23.4505
            9   O5a O    12.2504  -21.3505
            10  C1b C    14.6304  -22.7505
            11  C1b C    15.8205  -23.4505
            12  N1y N    17.0105  -22.7505
            13  C1x C    18.2005  -23.4505
            14  C1x C    19.4606  -22.7505
            15  C1z C    19.4606  -21.3505
            16  C1x C    18.2706  -20.6504
            17  C1x C    17.0105  -21.3505
            18  C5x C    19.4606  -19.9504
            19  N1y N    20.7906  -21.7705
            20  C1x C    21.6307  -20.6504
            21  N1y N    20.7906  -19.5304
            22  O5x O    18.3308  -19.1224
            23  C1y C    20.7906  -23.1705
            24  C1x C    19.5779  -23.8706
            25  C1x C    19.5779  -25.2706
            26  C1x C    20.7904  -25.9706
            27  C1x C    22.0031  -25.2705
            28  C1x C    22.0031  -23.8705
            29  C1b C    21.2187  -18.1973
            30  C8y C    22.6187  -18.1973
            31  C8x C    23.3177  -19.4080
            32  C8x C    24.7177  -19.4080
            33  C8y C    25.4177  -18.1955
            34  C8x C    24.7187  -16.9848
            35  C8x C    23.3187  -16.9848
            36  C6a C    26.8100  -18.1956
            37  O6a O    27.5081  -16.9865
            38  O6a O    27.5119  -19.4113
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   18  15 1
            20   15  19 1
            21   19  20 1
            22   20  21 1
            23   18  21 1
            24   18  22 2
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   21  29 1
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   30  35 1
            40   33  36 1
            41   36  37 2
            42   36  38 1
///
ENTRY       D11983                      Drug
NAME        Batoclimab (USAN/INN)
FORMULA     C6370H9860N1692O2006S38
EXACT_MASS  143371.0935
MOL_WEIGHT  143459.0502
SEQUENCE    (Heavy chain)
            QLLLQESGPG LVKPSETLSL TCTVSGGSLS SSFSYWVWIR QPPGKGLEWI GTIYYSGNTY
            YNPSLKSRLT ISVDTSKNHF SLKLSSVTAA DTAVYYCARR AGILTGYLDS WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPEAAG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (Light chain)
            SYVLTQSPSV SVAPGQTARI TCGGNNIGSK SVHWYQQKPG QAPVLVVYDD SDRPSGIPER
            FSASNSGNTA TLTISRVEAG DEADYYCQVW DSSSDHVVFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H97, H148-H204, H244-L213, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'97, H'148-H'204, H'224-L'213, H'265-H'325, H'371-H'429, L22-L87, L136-L195, L'22-L'87, L'136-L'195)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     Monoclonal antibody
            Treatment of autoimmune diseases (eg. Myasthenia gravis, pemphigus, immune thrombocytopenia purpura, neuomyelitis optica)
TARGET      FCGRT [HSA:2217] [KO:K24019]
DBLINKS     CAS: 2187430-05-1
///
ENTRY       D11984                      Drug
NAME        Cevostamab (USAN/INN)
FORMULA     C6508H10063N1727O2027S40
EXACT_MASS  146121.6269
MOL_WEIGHT  146211.4905
SEQUENCE    (A chain)
            EVQLVESGPG LVKPSETLSL TCTVSGFSLT RFGVHWVRQP PGKGLEWLGV IWRGGSTDYN
            AAFVSRLTIS KDNSKNQVSL KLSSVTAADT AVYYCSNHYY GSSDYALDNW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYG
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLWC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (B chain)
            EVQLVQSGAE VKKPGASVKV SCKASGFTFT SYYIHWVRQA PGQGLEWIGW IYPENDNTKY
            NEKFKDRVTI TADTSTSTAY LELSSLRSED TAVYYCARDG YSRYYFDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYGS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLSCA VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLVS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (C chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVR NLVVWFQQKP GKAPKLLIYS GSYRYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ HYSPPYTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (D chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NSRTRKNYLA WYQQKPGQSP KLLIYWTSTR
            KSGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCKQSFIL RTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: A22-A95, A147-A203, A223-D214, A229-B228, A232-B231, A264-A324, A370-A428, B22-B96, B146-B202, B222-C219, B263-B323, B369-B427, C23-C94, C139-C199, D23-D88, D134-D194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      FCRL5 [HSA:83416] [KO:K06727]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2249888-53-5
///
ENTRY       D11985            Mixture   Drug
NAME        Magnesium sulfate, anhydous sodium sulfate and potassium sulfate;
            Sulprep (TN)
COMPONENT   Magnesium sulfate [DR:D01108], Anhydous sodium sulfate [DR:D01732], Potassium sulfate [DR:D01726]
REMARK      Therapeutic category: 7990
            Product: D11985<JP>
EFFICACY    Laxative
COMMENT     Cleansing of the colon as a preparation for colonoscopy
INTERACTION  
///
ENTRY       D11986                      Drug
NAME        Efbemalenograstim alfa (USAN/INN)
SEQUENCE    TPLGPASSLP QSFLLKCLEQ VRKIQGDGAA LQEKLCATYK LCHPEELVLL GHSLGIPWAP
            LSSCPSQALQ LAGCLSQLHS GLFLYQGLLQ ALEGISPELG PTLDTLQLDV ADFATTIWQQ
            MEELGMAPAL QPTQGAMPAF ASAFQRRAGG VLVASHLQSF LEVSYRVLRH LAQPGSGGGS
            GGGGSGGGGS VECPPCPAPP VAGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVQ
            FNWYVDGVEV HNAKTKPREE QFNSTFRVVS VLTVVHQDWL NGKEYKCKVS NKGLPASIEK
            TISKTKGQPR EPQVYTLPPS REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT
            PPMLDSDGSF FLYSKLTVDK SRWQQGNVFS CSVMHEALHN YTQKSLSLS PGK
            (Disulfide bridge: 36-42, 64-74, 193-193', 196-196', 227-287, 333-391, 36'-42', 64'-74', 227'-287', 333'-391')
  TYPE      Peptide
EFFICACY    Antineutropenic, Granulocyte colony stimulating factor (G-CSF)
COMMENT     Treatment to reduce the risk of febrile infection and neutropenia
TARGET      CSF3R (GCSFR, CD114) [HSA:1441] [KO:K05061]
DBLINKS     CAS: 2200269-79-8
///
ENTRY       D11987                      Drug
NAME        Trilaciclib dihydrochloride;
            Cosela (TN)
FORMULA     C24H30N8O. 2HCl
EXACT_MASS  518.2076
MOL_WEIGHT  519.4699
REMARK      ATC code: V03AF12
            Chemical structure group: DG03146
            Product (DG03146): D11987<US>
EFFICACY    Antineoplastic, Cyclin-dependent kinase (CDK) inhibitor
  DISEASE   Small cell lung cancer [DS:H00013]
TARGET      CDK4/6 [HSA:1019 1021] [KO:K02089 K02091]
ATOM        35
            1   C8y C    22.3300  -13.9300
            2   N4y N    22.3300  -15.3300
            3   C1z C    23.5200  -16.0300
            4   C1x C    24.7800  -15.3300
            5   N1x N    24.7800  -13.9300
            6   C5x C    23.5200  -13.2300
            7   C1x C    22.3300  -16.7300
            8   C1x C    22.3300  -18.0600
            9   C1x C    23.5200  -18.7600
            10  C1x C    24.7800  -18.0600
            11  C1x C    24.7800  -16.7300
            12  O5x O    23.5200  -11.8300
            13  C8x C    21.0000  -13.4400
            14  C8y C    20.2300  -14.6300
            15  C8y C    21.0000  -15.7500
            16  C8x C    18.8300  -14.7700
            17  N5x N    18.2700  -16.0300
            18  C8y C    19.0400  -17.1500
            19  N5x N    20.4400  -17.0100
            20  N1b N    18.4800  -18.4800
            21  C8y C    17.0800  -18.4800
            22  N5x N    16.3800  -17.2200
            23  C8x C    14.9800  -17.2200
            24  C8y C    14.2800  -18.4800
            25  C8x C    14.9800  -19.6700
            26  C8x C    16.3800  -19.6700
            27  N1y N    12.9500  -18.4800
            28  C1x C    12.2500  -17.2200
            29  C1x C    10.8500  -17.2200
            30  N1y N    10.1500  -18.4100
            31  C1x C    10.8500  -19.6700
            32  C1x C    12.2500  -19.6700
            33  C1a C     8.7500  -18.4100
            34  X   Cl   26.6000  -19.7400
            35  X   Cl   26.6000  -19.7400
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11   3 1
            12    7   3 1
            13    6  12 2
            14    1  13 2
            15   13  14 1
            16   14  15 2
            17    2  15 1
            18   14  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   15  19 1
            23   18  20 1
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   21  26 1
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   27  32 1
            38   30  33 1
BRACKET     1    24.8500  -20.5100   24.8500  -18.9000
            1    27.7900  -18.9000   27.7900  -20.5100
            1  2
  ORIGINAL  1   34
  REPEAT    1   35
///
ENTRY       D11988                      Drug
NAME        Casimersen (USAN/INN);
            Amondys 45 (TN)
FORMULA     C268H424N124O95P22
EXACT_MASS  7580.6386
MOL_WEIGHT  7584.4307
REMARK      ATC code: M09AX13
            Product: D11988<US>
EFFICACY    Translation inhibitor
  DISEASE   Duchenne muscular dystrophy (DMD variant amenable to exon 45 skipping) [DS:H01963]
COMMENT     Antisense oligonucleotide
            Treatment of Duchenne muscular dystrophy
TARGET      DMD* [HSA_VAR:1756v1] [HSA:1756] [KO:K10366] (pre-mRNA exon45)
DBLINKS     CAS: 1422958-19-7
///
ENTRY       D11989            Mixture   Drug
NAME        Serdexmethylphenidate and dexmethylphenidate;
            Azstarys (TN)
COMPONENT   Serdexmethylphenidate chloride [DR:D11401], (Dexmethylphenidate hydrochloride [DR:D03721] | Dexmethylphenidate [DR:D07806])
REMARK      Product: D11989<US>
EFFICACY    Stimulant (central)
  DISEASE   Attention deficit hyperactivity disorder [DS:H01895]
///
ENTRY       D11990                      Drug
NAME        Lisocabtagene maraleucel (USAN/INN);
            Breyanzi (TN)
REMARK      Product: D11990<US>
EFFICACY    Antineoplastic, Anti-CD19 CAR-T cell
  DISEASE   Diffuse large B-cell lymphoma, not otherwise specified [DS:H02434]
            Follicular lymphoma [DS:H01613]
COMMENT     Cellular therapy product (CAR-T cell therapy)
TARGET      CD19 [HSA:930] [KO:K06465]
///
ENTRY       D11991                      Drug
NAME        Zenocutuzumab (USAN/INN)
FORMULA     C6479H9971N1725O2027S45
EXACT_MASS  145812.7612
MOL_WEIGHT  145902.7613
SEQUENCE    (Heavy chain A)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT GYYMHWVRQA PGQGLEWMGW INPNSGGTNY
            AQKFQGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARDH GSRHFWSYWG FDYWGQGTLV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCDKT HTCPPCPAPE
            LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTKPP
            SREEMTKNQV SLKCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLS SPG
            (Heavy chain B)
            QVQLVQSGAE VKKPGASVKL SCKASGYTFT AYYINWVRQA PGQGLEWIGR IYPGSGYTSY
            AQKFQGRATL TADESTSTAY MELSSLRSED TAVYFCARPP VYYDSAWFAY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTDPPSRE
            EMTKNQVSLT CEVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SYLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A151-A207, A227-B214, A233-B230, A236-B233, A268-A328, A374-A432, B22-B96, B148-B204, B224-L'214, B265-B325, B371-B429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-EGFR antibody
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            ERBB3 (HER3) [HSA:2065] [KO:K05084]
DBLINKS     CAS: 1969309-56-5
///
ENTRY       D11992                      Drug
NAME        Pavurutamab (USAN)
FORMULA     C4684H7154N1268O1466S38
EXACT_MASS  105837.3616
MOL_WEIGHT  105903.0076
SEQUENCE    QVQLVQSGAE VKKPGASVKV SCKASGYTFT NHIIHWVRQA PGQCLEWMGY INPYPGYHAY
            NEKFQGRATM TSDTSTSTVY MELSSLRSED TAVYYCARDG YYRDTDVLDY WGQGTLVTVS
            SGGGGSGGGG SGGGGSDIQM TQSPSSLSAS VGDRVTITCQ ASQDISNYLN WYQQKPGKAP
            KLLIYYTSRL HTGVPSRFSG SGSGTDFTFT ISSLEPEDIA TYYCQQGNTL PWTFGCGTKV
            EIKSGGGGSE VQLVESGGGL VQPGGSLKLS CAASGFTFNK YAMNWVRQAP GKGLEWVARI
            RSKYNNYATY YADSVKDRFT ISRDDSKNTA YLQMNNLKTE DTAVYYCVRH GNFGNSYISY
            WAYWGQGTLV TVSSGGGGSG GGGSGGGGSQ TVVTQEPSLT
            VSPGGTVTLT CGSSTGAVTS GNYPNWVQQK PGQAPRGLIG GTKFLAPGTP ARFSGSLLGG
            KAALTLSGVQ PEDEAEYYCV LWYSNRWVFG GGTKLTVLGG GGDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPCEEQYGS
            TYRCVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGKG GGGSGGGGSG GGGSGGGGSG GGGSGGGGSD
            KTHTCPPCPA PELLGGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG
            VEVHNAKTKP CEEQYGSTYR CVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG
            QPREPQVYTL PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD
            GSFFLYSKLT VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Disulfide bridge: 22-96, 44-236, 159-224, 271-347, 411-479, 508-765, 511-768, 543-603, 574-584, 649-707, 800-860, 831-841, 906-964)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of multiple myeloma
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2250292-39-6
///
ENTRY       D11993                      Drug
NAME        Tixagevimab (USAN);
            Tixagevimab (genetical recombination) (JAN)
FORMULA     C6488H10034N1746O2038S50
EXACT_MASS  146614.1231
MOL_WEIGHT  146704.817
SEQUENCE    (Heavy chain)
            QMQLVQSGPE VKKPGTSVKV SCKASGFTFM SSAVQWVRQA RGQRLEWIGW IVIGSGNTNY
            AQKFQERVTI TRDMSTSTAY MELSSLRSED TAVYYCAAPY CSSISCNDGF DIWGQGTMVT
            VSSASTKGPS VFPLAPSSKS TSGGTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TQTYICNVNH KPSNTKVDKR VEPKSCDKTH TCPPCPAPEF
            EGGPSVFLFP PKPKDTLYIT REPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPREE
            QYNSTYRVVS VLTVLHQDWL NGKEYKCKVS NKALPASIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ HYGSSRGWTF GQGTKVEIKR TVAAPSVFIF
            PPSDEQLKSG TASVVCLLNN FYPREAKVQW KVDNALQSGN SQESVTEQDS KDSTYSLSST
            LTLSKADYEK HKVYACEVTH QGLSSPVTKS FNRGEC
            (Disulfide bridge: H22-H96, H101-H106, H150-H206, H216-L216, H232-H'232, H235-H'235, H267-H327, H373-H431, H'22-H'96, H'101-H'106, H'150-H'206, H'226-L'216, H'267-H'327, H'373-H'431, L23-L89, L136-L196, L'23-L'89, L'136-L'196)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product (mixture): D12262<US>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment and prevention of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2420564-02-7
///
ENTRY       D11994                      Drug
NAME        Cilgavimab (USAN);
            Cilgavimab (genetical recombination) (JAN)
FORMULA     C6626H10218N1750O2078S44
EXACT_MASS  148959.5394
MOL_WEIGHT  149051.3673
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFR DVWMSWVRQA PGKGLEWVGR IKSKIDGGTT
            DYAAPVKGRF TISRDDSKNT LYLQMNSLKT EDTAVYYCTT AGSYYYDTVG PGLPEGKFDY
            WGQGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG
            VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC
            PPCPAPEFEG GPSVFLFPPK PKDTLYITRE PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN
            AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPASIEKTI SKAKGQPREP
            QVYTLPPSRE EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL
            YSKLTVDKSR WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSVL YSSNNKNYLA WYQQKPGQPP KLLMYWASTR
            ESGVPDRFSG SGSGAEFTLT ISSLQAEDVA IYYCQQYYST LTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H98, H158-H214, H234-L219, H240-H'240, H243-H'243, H275-H335, H381-H439, H'22-H'98, H'158-L'214, H'234-L'219, H'275-H'335, H'381-H'439, L23-L94, L139-L199, L'23-L'94, L'139-L'199)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product (mixture): D12262<US>
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment and prevention of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2420563-99-9
///
ENTRY       D11995                      Drug
NAME        Aldumastat (USAN)
FORMULA     C20H24F2N4O3
EXACT_MASS  406.1816
MOL_WEIGHT  406.4264
EFFICACY    Anti-inflammatory, Aggrecanase inhibitor
COMMENT     Treatment of osteoarthritis
TARGET      ADAMTS5 [HSA:11096] [KO:K08620]
DBLINKS     CAS: 1957278-93-1
            PDB-CCD: OU5
ATOM        29
            1   C8y C    19.8800  -16.8700
            2   C8x C    19.8800  -15.4700
            3   C8y C    21.0700  -14.7700
            4   C8x C    22.3300  -15.4700
            5   C8y C    22.3300  -16.8700
            6   C8x C    21.0700  -17.5700
            7   N1y N    18.6900  -17.5700
            8   X   F    21.0700  -13.3700
            9   X   F    23.5200  -17.5700
            10  C1y C    18.6900  -18.9700
            11  C1x C    17.4300  -19.6700
            12  N1y N    16.2400  -18.9700
            13  C1x C    16.2400  -17.5700
            14  C1x C    17.4300  -16.8700
            15  C5a C    15.0500  -19.6700
            16  C1b C    13.8600  -18.9700
            17  C1b C    12.6700  -19.6700
            18  C1z C    11.4800  -18.9700
            19  C5x C    10.1500  -19.3200
            20  N1x N     9.3800  -18.2000
            21  C5x C    10.2200  -17.1500
            22  N1x N    11.4800  -17.5700
            23  O5a O    15.0500  -21.0700
            24  O5x O     9.6600  -20.6500
            25  O5x O     9.8700  -15.8200
            26  C1a C    19.8800  -19.6700
            27  C1y C    12.6700  -18.2700
            28  C1x C    14.0700  -18.2700
            29  C1x C    13.3700  -17.0800
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     3   8 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   18  17 1 #Down
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   18  22 1
            25   15  23 2
            26   19  24 2
            27   21  25 2
            28   10  26 1 #Up
            29   18  27 1 #Up
            30   27  28 1
            31   28  29 1
            32   29  27 1
///
ENTRY       D11996                      Drug
NAME        Feladilimab (USAN/INN);
            Feladilimab (genetical recombination) (JAN)
FORMULA     C6450H9888N1696O2036S46
EXACT_MASS  145150.9489
MOL_WEIGHT  145240.6573
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFT DYAMHWVRQA PGQGLEWMGL ISIYSDHTNY
            NQKFQGRVTI TADKSTSTAY MELSSLRSED TAVYYCGRNN YGNYGWYFDV WGQGTTVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEFEGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCSASSSVS YMHWYQQKPG QAPRLLIYDT SKLASGIPAR
            FSGSGSGTDY TLTISSLEPE DFAVYYCFQG SGYPYTFGQG TKLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H135-L213, H148-H204, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'26, H'135-L'213, H'148-H'204, H'262-H'322, H'368-H'426, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of advanced solid tumors
TARGET      ICOS (CD278) [HSA:29851] [KO:K06713]
DBLINKS     CAS: 2252518-85-5
///
ENTRY       D11997                      Drug
NAME        Ilacirnon (USAN)
FORMULA     C20H13ClF3N5O3S
EXACT_MASS  495.038
MOL_WEIGHT  495.8621
REMARK      Chemical structure group: DG03147
EFFICACY    Anti-inflammatory, C-C chemokine receptor antagonist
COMMENT     Treatment of renal diseases including focal segmental glomerulosclerosis and diabetic nephropathy
TARGET      CCR2 (CD192) [HSA:729230] [KO:K04177]
DBLINKS     CAS: 1100318-47-5
ATOM        33
            1   C8y C    13.7200  -14.7700
            2   C8x C    13.7200  -16.1700
            3   C8x C    15.0500  -16.8700
            4   C8y C    16.2400  -16.1700
            5   C8x C    16.2400  -14.7700
            6   C8y C    15.0500  -14.0700
            7   S4a S    17.5000  -16.9400
            8   N1b N    18.6900  -16.2400
            9   C8y C    19.8800  -16.8700
            10  C8x C    19.8800  -18.2700
            11  C8y C    21.0700  -18.9700
            12  C8x C    22.2600  -18.2700
            13  N5x N    22.2600  -16.8700
            14  C8y C    21.0700  -16.1700
            15  C5a C    21.0700  -14.7700
            16  C8y C    22.3300  -14.0700
            17  O5a O    19.8800  -14.1400
            18  C8y C    23.5200  -14.7700
            19  C8y C    24.7100  -14.0700
            20  N5x N    24.7100  -12.6000
            21  C8x C    23.5200  -11.9000
            22  N5x N    22.3300  -12.6000
            23  O3c O    18.6900  -17.5700
            24  O3c O    16.2400  -17.6400
            25  X   Cl   12.5300  -14.0700
            26  C1d C    15.0500  -12.6700
            27  X   F    16.4500  -12.6700
            28  X   F    13.6500  -12.6700
            29  X   F    15.0500  -11.2700
            30  C1a C    21.0700  -20.3700
            31  N4x N    25.7600  -14.9800
            32  C8x C    25.2000  -16.2400
            33  C8x C    23.8000  -16.1000
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25    7  23 2
            26    7  24 2
            27    1  25 1
            28    6  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   11  30 1
            33   19  31 1
            34   31  32 1
            35   32  33 2
            36   18  33 1
///
ENTRY       D11998                      Drug
NAME        Ilacirnon sodium (USAN)
FORMULA     C20H12ClF3N5O3S. Na
EXACT_MASS  517.0199
MOL_WEIGHT  517.844
REMARK      Chemical structure group: DG03147
EFFICACY    Anti-inflammatory, C-C chemokine receptor antagonist
TARGET      CCR2 (CD192) [HSA:729230] [KO:K04177]
DBLINKS     CAS: 1100319-36-5
ATOM        34
            1   C8y C    13.2178  -15.1060
            2   C8x C    13.2178  -16.5047
            3   C8x C    14.5465  -17.2041
            4   C8y C    15.7354  -16.5047
            5   C8x C    15.7354  -15.1060
            6   C8y C    14.5465  -14.4067
            7   S4a S    16.9943  -17.2740
            8   N1b N    18.1832  -16.5747 #-
            9   C8y C    19.3721  -17.2041
            10  C8x C    19.3721  -18.6028
            11  C8y C    20.5610  -19.3021
            12  C8x C    21.7499  -18.6028
            13  N5x N    21.7499  -17.2041
            14  C8y C    20.5610  -16.5047
            15  C5a C    20.5610  -15.1060
            16  C8y C    21.8198  -14.4067
            17  O5a O    19.3721  -14.4766
            18  C8y C    23.0087  -15.1060
            19  C8y C    24.1976  -14.4067
            20  N5x N    24.1976  -12.9380
            21  C8x C    23.0087  -12.2387
            22  N5x N    21.8198  -12.9380
            23  O3c O    18.1832  -17.9034
            24  O3c O    15.7354  -17.9734
            25  X   Cl   12.0289  -14.4067
            26  C1d C    14.5465  -13.0080
            27  X   F    15.9453  -13.0080
            28  X   F    13.1478  -13.0080
            29  X   F    14.5465  -11.6093
            30  C1a C    20.5610  -20.7009
            31  N4x N    25.2467  -15.3158
            32  C8x C    24.6872  -16.5747
            33  C8x C    23.2885  -16.4348
            34  Z   Na   17.5000  -13.0900 #+
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25    7  23 2
            26    7  24 2
            27    1  25 1
            28    6  26 1
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   11  30 1
            33   19  31 1
            34   31  32 1
            35   32  33 2
            36   18  33 1
///
ENTRY       D11999                      Drug
NAME        Itepekimab (USAN/INN)
FORMULA     C6396H9882N1714O2024S46
EXACT_MASS  144557.0183
MOL_WEIGHT  144646.1597
SEQUENCE    (Heavy chain)
            EVQLVESGGN LEQPGGSLRL SCTASGFTFS RSAMNWVRRA PGKGLEWVSG ISGSGGRTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLSAED TAAYYCAKDS YTTSWYGGMD VWGHGTTVTV
            SSASTKGPSV FPLAPCSRST SESTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT KTYTCNVDHK PSNTKVDKRV ESKYGPPCPP CPAPEFLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSQ EDPEVQFNWY VDGVEVHNAK TKPREEQFNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKGL PSSIEKTISK AKGQPREPQV YTLPPSQEEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS RLTVDKSRWQ
            EGNVFSCSVM HEALHNHYTQ KSLSLSLGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIF SWLAWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFAIYYCQQ ANSVPITFGQ GTRLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H136-L214, H149-H205, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'136-L'214, H'149-H'205, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Antiasthmatic, Anti-interleukin 33 antibody
COMMENT     Monoclonal antibody
            Treatment of asthma and COPD
TARGET      IL33 [HSA:90865] [KO:K12967]
DBLINKS     CAS: 2226742-52-3
///
ENTRY       D12000                      Drug
NAME        Mezigdomide (USAN)
FORMULA     C32H30FN5O4
EXACT_MASS  567.2282
MOL_WEIGHT  567.6101
EFFICACY    Antineoplastic
COMMENT     Treatment of multiple myeloma
TARGET      CRBN [HSA:51185] [KO:K11793]
DBLINKS     CAS: 2259648-80-9
            PDB-CCD: QFC
ATOM        42
            1   N1y N    25.3450  -18.1677
            2   C1y C    26.7482  -18.1677
            3   C5x C    24.5030  -19.2903
            4   C1x C    24.5030  -17.0452
            5   C5x C    27.4498  -16.9048
            6   C1x C    27.4498  -19.3605
            7   C8y C    23.1700  -18.8693
            8   O5x O    24.9942  -20.6234
            9   C8y C    23.1700  -17.4661
            10  N1x N    28.8530  -16.9048
            11  O5x O    26.7482  -15.7121
            12  C1x C    28.9232  -19.3605
            13  C8x C    21.9772  -19.5710
            14  C8y C    21.9772  -16.7645
            15  C5x C    29.5547  -18.0976
            16  C8x C    20.7845  -18.8693
            17  C8x C    20.7845  -17.4661
            18  O5x O    30.9579  -18.0976
            19  O2a O    21.9772  -15.3613
            20  C1b C    20.7845  -14.6597
            21  C8y C    19.5918  -15.3613
            22  C8x C    19.5918  -16.7645
            23  C8x C    18.3990  -17.4661
            24  C8y C    17.2063  -16.7645
            25  C8x C    17.2063  -15.3613
            26  C8x C    18.3990  -14.6597
            27  C1b C    16.0135  -17.4661
            28  N1y N    14.8208  -16.7645
            29  C1x C    13.5579  -17.3960
            30  C1x C    12.3652  -16.6943
            31  N1y N    12.3652  -15.2911
            32  C1x C    13.6281  -14.5895
            33  C1x C    14.8208  -15.3613
            34  C8y C    11.1724  -14.5895
            35  C8x C     9.9797  -15.2911
            36  C8x C     8.7168  -14.5895
            37  C8y C     8.7168  -13.1863
            38  C8x C     9.9095  -12.4847
            39  C8y C    11.1724  -13.1863
            40  X   F    12.3652  -12.4847
            41  C3b C     7.5240  -12.4847
            42  N3a N     6.3313  -11.7831
BOND        47
            1     2   1 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 2
            16   14  17 2
            17   15  18 2
            18    7   9 2
            19   12  15 1
            20   16  17 1
            21   14  19 1
            22   20  21 1
            23   20  19 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   39  40 1
            46   37  41 1
            47   41  42 3
///
ENTRY       D12001                      Drug
NAME        Mobocertinib (USAN/INN)
FORMULA     C32H39N7O4
EXACT_MASS  585.3064
MOL_WEIGHT  585.6966
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Chemical structure group: DG03148
            Product (DG03148): D11969<US>
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 1847461-43-1
ATOM        43
            1   C8y C    19.3071  -20.0748
            2   C8y C    20.5662  -19.3753
            3   C8x C    20.5662  -17.9764
            4   C8y C    19.3771  -17.2769
            5   C8y C    18.1180  -17.9764
            6   C8x C    18.1180  -19.3753
            7   N1b N    16.9289  -17.2769
            8   C8y C    16.9289  -15.8780
            9   N5x N    18.1880  -15.1785
            10  C8x C    18.1880  -13.7796
            11  C8y C    16.9289  -13.0801
            12  C8y C    15.7398  -13.7796
            13  N5x N    15.7398  -15.1785
            14  C8y C    14.5507  -13.0801
            15  O2a O    19.3771  -15.8780
            16  C1a C    20.5662  -15.1785
            17  C8x C    14.2709  -11.6812
            18  N4y N    12.8720  -11.5413
            19  C8y C    12.3124  -12.8003
            20  C8y C    13.2917  -13.7096
            21  C8x C    10.9834  -13.2200
            22  C8x C    10.6337  -14.5490
            23  C8x C    11.6829  -15.5282
            24  C8x C    13.0119  -15.1086
            25  C1a C    12.1725  -10.2822
            26  N1c N    21.7553  -20.0748
            27  C1a C    21.7553  -21.4737
            28  C1b C    22.9444  -19.4453
            29  N1b N    19.3071  -21.4737
            30  C5a C    18.1180  -22.1732
            31  C2b C    16.8590  -21.4737
            32  O5a O    18.1180  -23.5722
            33  C1b C    24.2034  -20.1447
            34  N1c N    25.3925  -19.4453
            35  C1a C    26.5816  -20.1447
            36  C1a C    25.3925  -18.0463
            37  C2a C    15.6699  -22.1732
            38  C7a C    16.9289  -11.6812
            39  O7a O    15.7398  -10.9117
            40  O6a O    18.1180  -10.9117
            41  C1c C    15.7398   -9.5128
            42  C1a C    14.4808   -8.8133
            43  C1a C    16.9289   -8.8133
BOND        46
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   12  14 1
            16    4  15 1
            17   15  16 1
            18   14  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   14  20 1
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   20  24 1
            28   18  25 1
            29    2  26 1
            30   26  27 1
            31   26  28 1
            32    1  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   28  33 1
            37   33  34 1
            38   34  35 1
            39   34  36 1
            40   31  37 2
            41   11  38 1
            42   38  39 1
            43   38  40 2
            44   39  41 1
            45   41  42 1
            46   41  43 1
///
ENTRY       D12002                      Drug
NAME        Seralutinib (USAN/INN)
FORMULA     C27H27N5O3
EXACT_MASS  469.2114
MOL_WEIGHT  469.535
EFFICACY    Receptor tyrosine kinase inhibitor
COMMENT     Treatment of pulmonary arterial hypertension
TARGET      PDGFR [HSA:5156 5159] [KO:K04363 K05089]
DBLINKS     CAS: 1619931-27-9
ATOM        35
            1   C8x C     7.7700  -12.3200
            2   C8y C     7.7700  -13.7200
            3   C8x C     8.9824  -14.4200
            4   C8y C    10.1949  -13.7200
            5   C8x C    10.1949  -12.3200
            6   N5x N     8.9824  -11.6200
            7   C5a C    11.4260  -14.4310
            8   N1b N    12.6312  -13.7353
            9   O5a O    11.4257  -15.8199
            10  C8y C    13.8135  -14.4181
            11  C8x C    13.8134  -15.8198
            12  C8x C    15.0258  -16.5199
            13  C8x C    16.2383  -15.8200
            14  C8y C    16.2384  -14.4183
            15  C8x C    15.0260  -13.7182
            16  C1c C    17.4514  -13.7182
            17  N1b N    18.6484  -14.4096
            18  C8y C    19.8351  -13.7246
            19  N5x N    21.0265  -14.4128
            20  C8y C    22.2391  -13.7131
            21  C8x C    22.2394  -12.3131
            22  N5x N    21.0480  -11.6249
            23  C8x C    19.8354  -12.3246
            24  C8y C    23.4700  -14.4242
            25  C8x C    23.4696  -15.8199
            26  C8x C    24.6818  -16.5202
            27  C8y C    25.8944  -15.8206
            28  C8y C    25.8949  -14.4250
            29  C8x C    24.6827  -13.7246
            30  O2a O    27.1135  -13.7219
            31  C1a C    28.3072  -14.4117
            32  O2a O    27.1105  -16.5233
            33  C1a C    28.3091  -15.8316
            34  C1a C    17.4515  -12.3202
            35  C1a C     6.5576  -14.4200
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   20  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   28  30 1
            34   30  31 1
            35   27  32 1
            36   32  33 1
            37   16  34 1 #Down
            38    2  35 1
///
ENTRY       D12003                      Drug
NAME        Simufilam (USAN)
FORMULA     C15H21N3O
EXACT_MASS  259.1685
MOL_WEIGHT  259.3467
REMARK      Chemical structure group: DG03149
EFFICACY    Dementia therapeutic agent, Antineuroinflammation
COMMENT     Treatment of Alzheimer's disease, neuroinflammation, cancer
TARGET      FLNA [HSA:2316] [KO:K04437]
DBLINKS     CAS: 1224591-33-6
ATOM        19
            1   C1b C    25.7072  -23.3799
            2   N1y N    24.5324  -24.1090
            3   C1z C    23.2135  -23.7199
            4   N1x N    22.3409  -24.8146
            5   C1x C    23.1474  -25.9587
            6   C5x C    24.4911  -25.5082
            7   O5x O    25.5945  -26.3273
            8   C1x C    24.1421  -22.7059
            9   C1x C    23.7207  -21.3708
            10  N1y N    22.3538  -21.0682
            11  C1x C    21.4252  -22.0823
            12  C1x C    21.8466  -23.4173
            13  C1a C    21.9357  -19.7436
            14  C8y C    25.7072  -21.9799
            15  C8x C    26.9066  -21.2873
            16  C8x C    26.9066  -19.8873
            17  C8x C    25.6941  -19.1874
            18  C8x C    24.4947  -19.8800
            19  C8x C    24.4948  -21.2800
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     6   7 2
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    3  12 1
            14   10  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D12004                      Drug
NAME        Simufilam hydrochloride (USAN)
FORMULA     C15H21N3O. 2HCl. H2O
EXACT_MASS  349.1324
MOL_WEIGHT  350.2839
REMARK      Chemical structure group: DG03149
EFFICACY    Dementia therapeutic agent, Antineuroinflammation
TARGET      FLNA [HSA:2316] [KO:K04437]
DBLINKS     CAS: 2375909-85-4
ATOM        22
            1   C1b C    20.1576  -16.8680
            2   N1y N    18.9678  -17.5679
            3   C1z C    17.6379  -17.2180
            4   N1x N    16.7980  -18.2679
            5   C1x C    17.5679  -19.4577
            6   C5x C    18.9678  -18.9678
            7   O5x O    20.0177  -19.8077
            8   C1x C    18.6178  -16.1681
            9   C1x C    18.1979  -14.8383
            10  N1y N    16.7980  -14.4883
            11  C1x C    15.8881  -15.5382
            12  C1x C    16.3081  -16.8680
            13  C1a C    16.3781  -13.1585
            14  C8y C    20.1576  -15.4682
            15  C8x C    21.3475  -14.7683
            16  C8x C    21.3475  -13.2984
            17  C8x C    20.1576  -12.5985
            18  C8x C    18.9678  -13.2984
            19  C8x C    18.9678  -14.6983
            20  X   Cl   23.8000  -16.3100
            21  X   Cl   23.8000  -17.7800
            22  O0  O    24.2200  -19.8800
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     6   7 2
            8     3   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    3  12 1
            14   10  13 1
            15    1  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
///
ENTRY       D12005                      Drug
NAME        Treprostinil palmitil (USAN/INN)
FORMULA     C39H66O5
EXACT_MASS  614.491
MOL_WEIGHT  614.9383
CLASS       Blood modifier agent
             DG01950  Antithrombotic agent
              DG01712  Antiplatelet agent
            Hormonal agent
             DG01961  Prostaglandin derivative
              DG01810  Prostacycline derivative
            Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
REMARK      ATC code: B01AC21
            Chemical structure group: DG00161
            Product (DG00161): D06213<JP/US> D10430<US>
EFFICACY    Antihypertensive, Prostaglandin I2 receptor agonist
COMMENT     Treatment of pulmonary arterial hypertension
TARGET      PTGIR [HSA:5739] [KO:K04263]
METABOLISM  Enzyme: CYP2C8 [HSA:1558]
INTERACTION  
DBLINKS     CAS: 1706528-83-7
ATOM        44
            1   C1x C    16.0976  -18.1794
            2   C1y C    16.8638  -19.4331
            3   C1y C    18.1871  -18.9456
            4   C1y C    18.1871  -17.5526
            5   C1y C    16.8638  -17.0650
            6   C1b C    19.3712  -19.7117
            7   C1b C    20.5552  -18.9456
            8   C1c C    21.7393  -19.7117
            9   C1b C    22.9233  -18.9456
            10  O1a O    21.7393  -21.1047
            11  C1b C    24.1770  -19.7117
            12  C1b C    25.3611  -18.9456
            13  C1b C    26.5451  -19.7117
            14  C1a C    27.7292  -18.9456
            15  O1a O    16.3762  -20.7565
            16  C1x C    19.2319  -16.6471
            17  C8y C    19.0229  -15.2541
            18  C8y C    17.6996  -14.7666
            19  C1x C    16.6548  -15.6720
            20  C8x C    20.0677  -14.4183
            21  C8x C    19.8587  -13.0253
            22  C8x C    18.5354  -12.5377
            23  C8y C    17.4906  -13.4432
            24  O2a O    16.3066  -12.7467
            25  C1b C    15.1225  -13.4432
            26  C7a C    13.9384  -12.7467
            27  O7a O    12.6847  -13.4432
            28  O6a O    13.9384  -11.3537
            29  C1b C    11.4718  -12.7159
            30  C1b C    10.2442  -13.3978
            31  C1b C     9.0134  -12.6600
            32  C1b C     7.7982  -13.3354
            33  C1b C     6.5925  -12.6126
            34  C1b C     5.3647  -13.2950
            35  C1b C     4.1848  -12.5876
            36  C1b C     2.9675  -13.2640
            37  C1b C     2.9675  -14.6640
            38  C1b C     4.1448  -15.3431
            39  C1b C     5.3514  -14.6457
            40  C1b C     6.5338  -15.3277
            41  C1b C     7.7270  -14.6380
            42  C1b C     8.9160  -15.3237
            43  C1b C    10.1059  -14.6359
            44  C1a C    11.2966  -15.3227
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    2  15 1 #Down
            16    4  16 1 #Down
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20    5  19 1 #Down
            21   17  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 2
            26   24  23 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
///
ENTRY       D12006                      Drug
NAME        Trotabresib (USAN)
FORMULA     C21H21NO4S
EXACT_MASS  383.1191
MOL_WEIGHT  383.4607
EFFICACY    Antineoplastic, BET inhibitor
TARGET      BRD2 [HSA:6046] [KO:K08871]
            BRD3 [HSA:8019] [KO:K11721]
            BRD4 [HSA:23476] [KO:K11722]
            BRDT [HSA:676] [KO:K11724]
DBLINKS     CAS: 1706738-98-8
ATOM        27
            1   C8y C    22.7500  -16.3100
            2   C8y C    22.7500  -17.7100
            3   C8y C    21.5600  -18.4100
            4   N4y N    20.3000  -17.7100
            5   C8x C    20.3000  -16.3100
            6   C8y C    21.5600  -15.6100
            7   C8x C    23.9400  -15.6100
            8   C8x C    25.2000  -16.3100
            9   C8x C    25.2000  -17.7100
            10  C8x C    23.9400  -18.4100
            11  O5x O    21.5600  -19.8100
            12  C1a C    19.1100  -18.4100
            13  C8y C    21.5600  -14.2100
            14  C8x C    22.7500  -13.5100
            15  C8y C    22.7500  -12.1100
            16  C8x C    21.5600  -11.4100
            17  C8x C    20.3700  -12.1100
            18  C8y C    20.3700  -13.5100
            19  O2a O    19.1800  -14.2100
            20  C1b C    17.9900  -13.5100
            21  C1y C    16.8000  -14.2100
            22  C1x C    15.4000  -14.2100
            23  C1x C    16.1000  -15.4000
            24  S4a S    23.9400  -11.4100
            25  O3c O    24.6400  -12.6000
            26  O3c O    23.2400  -10.2200
            27  C1a C    25.2000  -10.7100
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    3  11 2
            13    4  12 1
            14    6  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  21 1
            27   15  24 1
            28   24  25 2
            29   24  26 2
            30   24  27 1
///
ENTRY       D12007                      Drug
NAME        Ubamatamab (USAN)
FORMULA     C6414H9917N1711O2016S44
EXACT_MASS  144574.3795
MOL_WEIGHT  144663.4849
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGRSLRL SCAASGFTFD DYSMHWVRQA PGKGLEWVSG ISWNSGSKGY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TALYYCAKYG SGYGKFYHYG LDVWGQGTTV
            TVSSASTKGP SVFPLAPCSR STSESTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTKTYTCNVD HKPSNTKVDK RVESKYGPPC PPCPAPPVAG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNRFT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS TYLNWYQQKP GKAPKLLIYT ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (heavy chain)
            QVQLVESGGG LVKPGGSLRL SCAASGFTFS NYYMSWVRQA PGKGLEWISY ISGRGSTIFY
            ADSVKGRITI SRDNAKNSLF LQMNSLRAED TAVYFCVKDR GGYSPYWGQG TLVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPP VAGPSVFLFP
            PKPKDTLMIS RTPEVTCVVV DVSQEDPEVQ FNWYVDGVEV HNAKTKPREE QFNSTYRVVS
            VLTVLHQDWL NGKEYKCKVS NKGLPSSIEK TISKAKGQPR EPQVYTLPPS QEEMTKNQVS
            LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSRLTVDK SRWQEGNVFS
            CSVMHEALHN HYTQKSLSLS LGK
            (light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS TYLNWYQQKP GKAPKLLIYT ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H138-L215, H151-H207, H230-h223, H233-h226, H264-H324, H370-H428, h22-h96, h131-l215, h144-h200, h257-h317, h363-h421, L23-L88, L135-L195, l23-l88, l135-l195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of ovarian cancer
TARGET      CD3E [HSA:916] [KO:K06451]
            MUC16 (CA125) [HSA:94025] [KO:K16145]
DBLINKS     CAS: 2305629-50-7
///
ENTRY       D12008                      Drug
NAME        Sirpiglenastat (USAN)
FORMULA     C22H27N5O5
EXACT_MASS  441.2012
MOL_WEIGHT  441.4803
EFFICACY    Antineoplastic
DBLINKS     CAS: 2079939-05-0
ATOM        32
            1   C5a C     8.4000  -14.5600
            2   N1b N     9.5900  -13.8600
            3   C1a C     7.2100  -13.8600
            4   O5a O     8.4000  -15.9600
            5   C1c C    10.7800  -14.5600
            6   C5a C    11.9700  -13.8600
            7   N1b N    13.1600  -14.5600
            8   C1c C    14.3500  -13.8600
            9   C1b C    15.5400  -14.5600
            10  C1b C    16.7300  -13.8600
            11  C5a C    17.9200  -14.5600
            12  C2b C    19.1100  -13.8600
            13  N0  N    20.3000  -14.5600 #+
            14  O5a O    17.9200  -15.9600
            15  C1b C    10.7800  -15.9600
            16  C8y C    11.9700  -16.6600
            17  C8x C    13.0366  -15.8795
            18  N4x N    14.1802  -16.6769
            19  C8y C    13.7780  -17.8919
            20  C8y C    12.3504  -17.9421
            21  C8x C    14.4336  -19.1929
            22  C8x C    13.6617  -20.4041
            23  C8x C    12.3029  -20.3716
            24  C8x C    11.6473  -19.1406
            25  O5a O    11.9700  -12.4600
            26  C7a C    14.3500  -12.4600
            27  O6a O    15.5400  -11.7600
            28  O7a O    13.1600  -11.7600
            29  C1c C    13.1600  -10.3600
            30  C1a C    11.9700   -9.6600
            31  C1a C    14.3500   -9.6600
            32  N2a N    21.7000  -15.4000 #-
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   11  14 2
            14    5  15 1 #Down
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   16  20 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
            26    6  25 2
            27    8  26 1 #Down
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   13  32 2
///
ENTRY       D12009                      Drug
NAME        Zandelisib (JAN/USAN/INN)
FORMULA     C31H38F2N8O
EXACT_MASS  576.3137
MOL_WEIGHT  576.6832
EFFICACY    Antineoplastic, Phosphatidylinositol 3-kinase inhibitor
COMMENT     Treatment of B-cell malignancies
TARGET      PIK3CD [HSA:5293] [KO:K00922]
DBLINKS     CAS: 1401436-95-0
ATOM        42
            1   C8y C    12.6700  -13.7200
            2   N5x N    12.6700  -15.1200
            3   C8y C    13.8824  -15.8200
            4   N5x N    15.0949  -15.1200
            5   C8y C    15.0949  -13.7200
            6   N5x N    13.8824  -13.0200
            7   N4y N    13.8814  -17.2268
            8   C8y C    12.5310  -17.6603
            9   C8y C    12.5260  -19.0785
            10  N5x N    13.8733  -19.5215
            11  C8y C    14.7109  -18.3771
            12  C8x C    11.3211  -16.9560
            13  C8x C    10.1062  -17.6518
            14  C8x C    10.1012  -19.0699
            15  C8x C    11.3111  -19.7742
            16  N1y N    11.4576  -13.0200
            17  C1x C    11.4576  -11.6202
            18  C1x C    10.2451  -10.9202
            19  O2x O     9.0327  -11.6202
            20  C1x C     9.0327  -13.0200
            21  C1x C    10.2451  -13.7200
            22  C1c C    16.1279  -18.3820
            23  X   F    16.8331  -19.6127
            24  X   F    16.8201  -17.1926
            25  N1b N    16.3260  -13.0090
            26  C1d C    17.5312  -13.7047
            27  C1b C    18.7135  -13.0219
            28  C8y C    19.9075  -13.7112
            29  C8x C    19.9076  -15.1197
            30  C8x C    21.1201  -15.8196
            31  C8x C    22.3325  -15.1195
            32  C8x C    22.3323  -13.7109
            33  C8y C    21.1198  -13.0111
            34  C1y C    21.1198  -11.6201
            35  C1x C    22.3473  -10.9112
            36  C1x C    22.3472   -9.5112
            37  N1y N    21.1347   -8.8114
            38  C1x C    19.9071   -9.5203
            39  C1x C    19.9073  -10.9203
            40  C1a C    16.5412  -14.6946
            41  C1a C    18.2312  -14.9171
            42  C1a C    21.1346   -7.4200
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    8  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    9  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   11  22 1
            26   22  23 1
            27   22  24 1
            28    5  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   38  39 1
            44   34  39 1
            45   26  40 1
            46   26  41 1
            47   37  42 1
///
ENTRY       D12010                      Drug
NAME        Pacanalotamab (USAN)
FORMULA     C2373H3584N654O747S14
EXACT_MASS  53641.8655
MOL_WEIGHT  53674.6917
SEQUENCE    QVQLVQSGAE VKKPGASVKV SCKASGYTFT NHIIHWVRQA PGQGLEWMGY INPYPGYHAY
            NEKFQGRATM TSDTSTSTVY MELSSLRSED TAVYYCARDG YYRDTDVLDY WGQGTLVTVS
            SGGGGSGGGG SGGGGSDIQM TQSPSSLSAS VGDRVTITCQ ASQDISNYLN WYQQKPGKAP
            KLLIYYTSRL HTGVPSRFSG SGSGTDFTFT ISSLEPEDIA TYYCQQGNTL PWTFGQGTKV
            EIKSGGGGSE VQLVESGGGL VQPGGSLKLS CAASGFTFNK YAMNWVRQAP GKGLEWVARI
            RSKYNNYATY YADSVKDRFT ISRDDSKNTA YLQMNNLKTE DTAVYYCVRH GNFGNSYISY
            WAYWGQGTLV TVSSGGGGSG GGGSGGGGSQ TVVTQEPSLT VSPGGTVTLT CGSSTGAVTS
            GNYPNWVQQK PGQAPRGLIG GTKFLAPGTP ARFSGSLLGG KAALTLSGVQ PEDEAEYYCV
            LWYSNRWVFG GGTKLTVLHH HHHH
            (Disulfide bridge: 22-96, 159-224, 271-347, 411-479)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of multiple myeloma
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
DBLINKS     CAS: 2251756-52-0
///
ENTRY       D12011                      Drug
NAME        Zanidatamab (USAN/INN)
FORMULA     C5553H8526N1482O1726S36
EXACT_MASS  124739.4891
MOL_WEIGHT  124816.3473
SEQUENCE    (Heavy chain)
            GEVQLVESGG GLVQPGGSLR LSCAASGFTF ADYTMDWVRQ APGKGLEWVG DVNPNSGGSI
            YNQRFKGRFT FSVDRSKNTL YLQMNSLRAE DTAVYYCARN LGPSFYFDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYVYPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFALV SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            GDIQMTQSPS SLSASVGDRV TITCKASQDV SIGVAWYQQK PGKAPKLLIY SASYRYTGVP
            SRFSGSGSGT DFTLTISSLQ PEDFATYYCQ QYYIYPATFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (heavy chain)
            GDIQMTQSPS SLSASVGDRV TITCRASQDV NTAVAWYQQK PGKAPKLLIY SASFLYSGVP
            SRFSGSRSGT DFTLTISSLQ PEDFATYYCQ QHYTTPPTFG QGTKVEIKGG SGGGSGGGSG
            GGSGGGSGEV QLVESGGGLV QPGGSLRLSC AASGFNIKDT YIHWVRQAPG KGLEWVARIY
            PTNGYTRYAD SVKGRFTISA DTSKNTAYLQ MNSLRAEDTA VYYCSRWGGD GFYAMDYWGQ
            GTLVTVSSAA EPKSSDKTHT CPPCPAPELL GGPSVFLFPP KPKDTLMISR TPEVTCVVVD
            VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN
            KALPAPIEKT ISKAKGQPRE PQVYVLPPSR DELTKNQVSL LCLVKGFYPS DIAVEWESNG
            QPENNYLTWP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC SVMHEALHNH YTQKSLSLSP
            G
            (Disulfide bride: H23-H97, H147-H203, H223-L215, H229-h261, H232-h264, H264-H324, H370-H428, h24-h89, h150-h224, h296-h356, h402-h460, L24-L89, L135-L195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
DBLINKS     CAS: 2169946-15-8
///
ENTRY       D12012                      Drug
NAME        Tominersen sodium (JAN)
FORMULA     C230H300N74O122P19S13. 19Na
EXACT_MASS  7490.8986
MOL_WEIGHT  7495.4177
REMARK      Chemical structure group: DG03151
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of Huntington's disease
TARGET      HTT* [HSA_VAR:3064v1] [HSA:3064] [KO:K04533] (mRNA)
DBLINKS     CAS: 2413798-62-4
///
ENTRY       D12013                      Drug
NAME        Tominersen (USAN/INN)
FORMULA     C230H319N74O122P19S13
EXACT_MASS  7073.2416
MOL_WEIGHT  7077.7629
REMARK      Chemical structure group: DG03151
EFFICACY    Translation inhibitor
COMMENT     Antisense oligonucleotide
            Treatment of Huntington's disease
TARGET      HTT* [HSA_VAR:3064v1] [HSA:3064] [KO:K04533] (mRNA)
DBLINKS     CAS: 1709886-74-7
///
ENTRY       D12014                      Drug
NAME        Sotrovimab (USAN);
            Sotrovimab (genetical recombination) (JAN);
            Xevudy (TN)
FORMULA     C6492H10060N1744O2038S40
EXACT_MASS  146340.5997
MOL_WEIGHT  146430.4028
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYPFT SYGISWVRQA PGQGLEWMGW ISTYQGNTNY
            AQKFQGRVTM TTDTSTTTGY MELRRLRSDD TAVYYCARDY TRGAWFGESL IGGFDNWGQG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC 	NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP
            APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVLHE ALHSHYTQKS LSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQTVS STSLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QHDTSLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H154-H210, H230-L214, H236-H'236, H239-H'239, H271-H331, H377-H435, H'22-H'96, H'154-H'210, H'230-L'214, H'271-H'331, H'377-H'435, L23-L89, L134-L194, L'23-L'89, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Therapeutic category: 6250
            Product: D12014<JP>
EFFICACY    Antiviral
  DISEASE   COVID-19 [DS:H02398]
COMMENT     Monoclonal antibody
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2423014-07-5
///
ENTRY       D12015            Crude     Drug
NAME        St. John's wort;
            SJW
COMPONENT   Hypericin [CPD:C07606], Pseudohypericin [CPD:C10392], Rutoside [DR:D08499], Hyperin [CPD:C10073], Hyperforin [CPD:C07608], Tannin, Essential oil
SOURCE      Hypericum perforatum [TAX:65561]
REMARK      ATC code: N06AX25
EFFICACY    Antidepressant, Hypnotic
COMMENT     Hypericaceae St. John's wort flowering aerial part
            Major component: Hypericin [CPD:C07606]
            CYP induction: CYP3A4 [HSA:1576], CYP2C19 [HSA:1557], CYP2C9 [HSA:1559]
            Transporter induction: ABCB1 [HSA:5243]
INTERACTION  
///
ENTRY       D12016            Crude     Drug
NAME        Linum usitatissimum seed;
            Lini semen;
            Flaxseed
COMPONENT   Protein [CPD:C00017], Mucilage, ((9Z,12Z,15Z)-Octadecatrienoic acid [CPD:C06427] | (6Z,9Z,12Z)-Octadecatrienoic acid [CPD:C06426]), (9Z)-Octadecenoic acid [CPD:C00712], Octadecanoic acid [CPD:C01530], Hexadecanoic acid [CPD:C00249], Linamarin [CPD:C01594]
SOURCE      Linum usitatissimum [TAX:4006]
REMARK      ATC code: A06AC05
EFFICACY    Analeptic, Laxative
COMMENT     Linaceae (flax family) Linum usitatissimum mature seed (dried)
            Major component: Linolenic acid [CPD:C06426 C06427]
///
ENTRY       D12017            Crude     Drug
NAME        Sterculia seed;
            Sterculiae semen
COMPONENT   Mucilage, Galactose [CPD:C01582], D-Arabinose [CPD:C00216], Pentose
SOURCE      Sterculia scaphigera, Sterculia lychophora, Sterculia [TAX:66667]
REMARK      ATC code: A06AC03
EFFICACY    Antidiarrheal, Intestinal regulator
COMMENT     Malvaceae (mallow family) Sterculia scaphigera, Sterculia lychophora mature seed (dried)
///
ENTRY       D12018            Crude     Drug
NAME        Ginkgo;
            Maidenhair tree
COMPONENT   Flavonoid glycosides, Ginkgolide A [CPD:C07601], Ginkgolide B [CPD:C07602], Ginkgolide C [CPD:C07603], Ginkgolide J [CPD:C07604], Ginkgolide M [CPD:C16816], Bilobalide [CPD:C07605], Biflavones, Ginkgoic acid [CPD:C10794]
SOURCE      Ginkgo biloba [TAX:3311]
REMARK      ATC code: N06DX02
EFFICACY    Blood circulation promotor
COMMENT     Ginkgoaceae Ginkgo leaves
            Major component: Ginkgolide [CPD:C07601 C07602 C07603 C07604 C16816], Bilobalide [CPD:C07605]
///
ENTRY       D12019            Crude     Drug
NAME        Marsh mallow;
            Althea root
COMPONENT   Starch [CPD:C00369], Arabinogalactan [CPD:C00569], Flavonoid [CPD:C01579], Phenolic acid
SOURCE      Althaea officinalis [TAX:145745]
REMARK      ATC code: R05CA05
EFFICACY    Mucosal protectant
COMMENT     Malvaceae (mallow family) Marshmallow root
///
ENTRY       D12020            Crude     Drug
NAME        Garlic
COMPONENT   Alliin [CPD:C08265], Essential oil, L-Arginine [CPD:C00062], B vitamins, Ascorbate [CPD:C00072], alpha-Tocopherol [CPD:C02477], Selenium [CPD:C01529]
SOURCE      Allium sativum [TAX:4682]
EFFICACY    Analeptic, Blood circulation promotor
COMMENT     Liliaceae Garlic bulb
            Major component: Alliin [CPD:C08265]
///
ENTRY       D12021            Crude     Drug
NAME        Psylla
COMPONENT   Arabinoxylan [CPD:C01889], Oil and fat, Aucubin [CPD:C09771]
SOURCE      Plantago ovata [TAX:185002]
EFFICACY    Laxative, Peristaltic accelerator
COMMENT     Plantaginaceae Psylla seed and husk
///
ENTRY       D12022            Crude     Drug
NAME        Turpentine oil (JP18)
COMPONENT   alpha-Pinene [CPD:C09880], beta-Pinene [CPD:C09882]
SOURCE      Pinaceae sp. [TAX:3318]
EFFICACY    Antiseptic
COMMENT     Obtained by steam distillation from pine wood or from solvent extracts of the wood
DBLINKS     CAS: 8006-64-2
///
ENTRY       D12023            Crude     Drug
NAME        Dark male donkey sex organ
SOURCE      Equus asinus [TAX:9793]
EFFICACY    Analeptic
COMMENT     Donkey's testis and penis
///
ENTRY       D12024            Crude     Drug
NAME        Japanese yew
COMPONENT   Taxine A [CPD:C10619], Taxine B [CPD:C19989], Taxinine, Ponasterone A [CPD:C08835], 20-Hydroxyecdysone [CPD:C02633], 
SOURCE      Taxus cuspidata [TAX:99806]
EFFICACY    Diuretic, Emmenagogue
COMMENT     Taxus leaf
///
ENTRY       D12025            Crude     Drug
NAME        Arnica
COMPONENT   Sesquiterpene lactones, Arnifolin, Helenalin [CPD:C09473], Flavonoid [CPD:C01579], Luteolin [CPD:C01514], Kaempferol [CPD:C05903], Essential  oil, Thymol [CPD:C09908], Cumarins
SOURCE      Arnica montana [TAX:436207]
EFFICACY    Analgesic, Antiseptic, Blood circulation promotor
COMMENT     Asteraceae Arnica flower
///
ENTRY       D12026            Crude     Drug
NAME        Canis male sex organ
SOURCE      Canis lupus familiaris [TAX:9615]
EFFICACY    Analeptic
COMMENT     Dog's testis and penis
///
ENTRY       D12027            Crude     Drug
NAME        Civet
COMPONENT   Civetone
EFFICACY    Anti-inflammatory, Cardiotonic
COMMENT     the secretion of civet cat
///
ENTRY       D12028            Crude     Drug
NAME        Horse chestnut;
            Conker tree
COMPONENT   Aescin [CPD:C08921], Esculin [CPD:C09264], Esculetin [CPD:C09263], Allantoin [CPD:C01551], Tannin
SOURCE      Aesculus hippocastanum [TAX:43364]
EFFICACY    Anti-inflammatory, Blood circulation promotor
COMMENT     Hippocastanaceae Horse chestnut seed (or bark and leaves)
///
ENTRY       D12029            Crude     Drug
NAME        Thorn apple leaf;
            Daturae folium
COMPONENT   L-Hyoscyamine [CPD:C02046], Atropine [CPD:C01479], Scopolamine [CPD:C01851], Apoatropine [CPD:C10843]
SOURCE      Datura tatula [TAX:239686], Datura stramonium [TAX:4076]
EFFICACY    Analgesic, Antispasmodic, Antitussive
COMMENT     Solanaceae (nightshade family) Thorn apple leaf
///
ENTRY       D12030                      Drug
NAME        Foxtail millet seed;
            Setariae semen
SOURCE      Setaria italica [TAX:4555]
EFFICACY    Stomachic
COMMENT     Poaceae (grass family) Setaria italica seed
///
ENTRY       D12031            Crude     Drug
NAME        Guarana
COMPONENT   Caffeine [CPD:C07481], Theophylline [CPD:C07130], Theobromine [CPD:C07480], Tannin, Saponin
SOURCE      Paullinia cupana [TAX:392747]
EFFICACY    Antithrombotic, Choleretic, Hypoglycemic, Stomachic
COMMENT     Sapindaceae Guarana seed
///
ENTRY       D12032            Crude     Drug
NAME        Soy bean;
            Black soy bean
COMPONENT   Protein [CPD:C00017], Daidzein [CPD:C10208], Genistein [CPD:C06563], Saponin, Lecithin [DR:D04682], beta-Sitosterol [CPD:C01753], Lignin [CPD:C05615], Oligosaccharide [CPD:C00930], Oil and fat, alpha-Tocopherol [CPD:C02477], Calcium cation [CPD:C00076]
SOURCE      Glycine max [TAX:3847]
EFFICACY    Antitussive
COMMENT     Leguminosae Soy bean seed
///
ENTRY       D12033                      Drug
NAME        Chicken liver
SOURCE      Gallus gallus [TAX:9031]
COMMENT     Phasianidae Gallus gallus liver
///
ENTRY       D12034            Crude     Drug
NAME        Hawthorn
COMPONENT   OPC, Hyperin [CPD:C10073], Vitexin [CPD:C01460], (+)-Catechin [CPD:C06562]
SOURCE      Crataegus monogyna [TAX:140997]
EFFICACY    Blood pressure regulation, Cardiotonic, Diuretic
COMMENT     Rosaceae Hawthorn leaves, flower, fruit
///
ENTRY       D12035            Crude     Drug
NAME        Thyme
COMPONENT   Thymol [CPD:C09908], Carvacrol [CPD:C09840], Apigenin [CPD:C01477], Luteolin [CPD:C01514], Tannin, Saponin
SOURCE      Thymus vulgaris [TAX:49992]
EFFICACY    Antibacterial
COMMENT     Lamiaceae Thyme leaves
            Major component: Thymol [CPD:C09908]
///
ENTRY       D12036            Crude     Drug
NAME        Thyme oil
COMPONENT   Thymol [CPD:C09908], p-Cymene [CPD:C06575], (+)-Linalool [CPD:C11389], (-)-Linalool [CPD:C11388], alpha-Pinene [CPD:C09880], Limonene [CPD:C06078], Myrcene [CPD:C06074], alpha-Terpineol [CPD:C16772], Carvacrol [CPD:C09840]
SOURCE      Thymus vulgaris [TAX:49992], Thymus zygis [TAX:49990]
EFFICACY    Anthelmintic, Antitussive
COMMENT     Lamiaceae (mint family) Thymus vulgaris dried herb
            Obtained by steam distillation
///
ENTRY       D12037            Crude     Drug
NAME        Juniper oil;
            Juniper berry
COMPONENT   Limonene [CPD:C06078], Myrcene [CPD:C06074], Sabinene [CPD:C16777], beta-Caryophyllene [CPD:C09629], alpha-Elemene, Terpinolene [CPD:C06075], 8-para-Cymenol, alpha-Pinene [CPD:C09880], beta-Elemene, Methyl salicylate [CPD:C12305], Humulene [CPD:C09684]
SOURCE      Juniperus communis [TAX:58039]
EFFICACY    Analgesic, Anti-inflammatory, Blood circulation promotor
COMMENT     Cupressaceae (cypress family ) Juniperus communis berries
            Obtained by steam distillation
///
ENTRY       D12038            Crude     Drug
NAME        Nutmeg oil
COMPONENT   Sabinene [CPD:C16777], alpha-Pinene [CPD:C09880], Terpineol-4 [CPD:C17073], beta-Pinene [CPD:C09882], Myristicin [CPD:C10480], alpha-Thujene, Myrcene [CPD:C06074], (+)-Linalool [CPD:C11389], (-)-Linalool [CPD:C11388], Limonene [CPD:C06078], gamma-Terpinene [CPD:C09900], Safrole [CPD:C10490], alpha-Terpineol [CPD:C16772], Eugenol [CPD:C10453], beta-Citronellol [CPD:C09849], (-)-Citronellol [CPD:C11386]
SOURCE      Myristica fragrans [TAX:51089]
EFFICACY    Sedative
COMMENT     Myristicaceae (nutmeg family) Myristica fragrans tree fruit (the nutmeg)
            Obtained by steam distillation
DBLINKS     CAS: 8008-45-5
///
ENTRY       D12039            Crude     Drug
NAME        Allium tuberosum leaf;
            Allii tuberosi folium
SOURCE      Allium tuberosum [TAX:4683]
EFFICACY    Analeptic, Analgesic
COMMENT     Liliaceae (lily family) Allium tuberosum leaf
///
ENTRY       D12040            Crude     Drug
NAME        Prunus mume flower bud;
            Mume flos
COMPONENT   Benzoate [CPD:C00180], Benzaldehyde [CPD:C00261], Isoeugenol [CPD:C10469]
SOURCE      Prunus mume [TAX:102107]
EFFICACY    Sedative
COMMENT     Rosaceae (rose family) Prunus mume flower bud (dried)
///
ENTRY       D12041            Crude     Drug
NAME        Chimonanthus praecox flower bud;
            Chimonanthi flos
COMPONENT   Borneol [CPD:C01411], Linalool [CPD:C03985], (+)-Camphor [CPD:C00808], (-)-Camphor [CPD:C00809], 1,8-Cineole [CPD:C09844], Pinene [CPD:C06077], Sesquiterpenol, Calycanthine, Carlcanine
SOURCE      Chimonanthus praecox [TAX:13419]
EFFICACY    Antipyretic, Antitussive
COMMENT     Calycanthaceae (spicebush family) Chimonanthus praecox flower bud (dried)
///
ENTRY       D12042            Crude     Drug
NAME        Witch hazel
COMPONENT   Tannin, (+)-Catechin [CPD:C06562], Proanthocyanidin, Flavonoid [CPD:C01579], Kaempferol [CPD:C05903], Quercetin [CPD:C00389], Essential  oil
SOURCE      Hamamelis virginiana [TAX:4397]
EFFICACY    Anti-inflammatory, Astringent
COMMENT     Hamamelidaceae Witch hazel leaves
///
ENTRY       D12043            Crude     Drug
NAME        Bergamot oil
COMPONENT   Limonene [CPD:C06078], Linalyl acetate [CPD:C09863], gamma-Terpinene [CPD:C09900], (+)-Linalool [CPD:C11389], (-)-Linalool [CPD:C11388], Sabinene [CPD:C16777], Myrcene [CPD:C06074], alpha-Pinene [CPD:C09880]
SOURCE      Citrus bergamia [TAX:380129]
EFFICACY    Sedative
COMMENT     the rind of the inedible fruit of Rutaceae (citrus family) Bergamot
            Obtained by expression
///
ENTRY       D12044            Crude     Drug
NAME        Lycoris radiata bulb
COMPONENT   Lycorine [CPD:C08532], Galantamine [DR:D04292], Tazettine [CPD:C12179], Homolycorine
SOURCE      Lycoris radiata [TAX:228395]
EFFICACY    Emetic, Expectorant
COMMENT     Lycoris radiata bulb
///
ENTRY       D12045            Crude     Drug
NAME        Allume
COMPONENT   Alum, potassium [DR:D01724]
EFFICACY    Antidiarrheal, Hemostatic
COMMENT     Alunite crystal
///
ENTRY       D12046            Crude     Drug
NAME        Trichosanthes fruit
SOURCE      Trichosanthes japonica [TAX:61011]
EFFICACY    Antibacterial
COMMENT     Cucurbitaceae (cucumber family) Trichosanthes fruit
///
ENTRY       D12047            Mixture   Drug
NAME        Drospirenone and estetrol;
            Nextstellis (TN);
            Drovelis (TN);
            Lydisilka (TN)
COMPONENT   Drospirenone [DR:D03917], Estetrol [DR:D11514]
REMARK      ATC code: G03AA18
            Product: D12047<US>
EFFICACY    Contraceptive
///
ENTRY       D12048            Mixture   Drug
NAME        Potassium citrate and potassium bicarbonate;
            Potassium citrate monohydrate and potassium hydrogen carbonate;
            Sibnayal (TN)
COMPONENT   Potassium citrate [DR:D05578], Potassium bicarbonate [DR:D02077]
REMARK      ATC code: A12BA30
EFFICACY    Supplement (potassimu)
COMMENT     Treatment of distal renal tubular acidosis
///
ENTRY       D12049                      Drug
NAME        Camizestrant (USAN)
FORMULA     C24H28F4N6
EXACT_MASS  476.2312
MOL_WEIGHT  476.5129
EFFICACY    Antineoplastic, Selective estrogen receptor degrader
COMMENT     Treatment of HR+ breast cancers
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
DBLINKS     CAS: 2222844-89-3
ATOM        34
            1   N5x N    16.3508  -12.9823
            2   C8y C    16.3508  -14.3858
            3   C8x C    17.6140  -15.0875
            4   C8x C    18.8069  -14.3858
            5   C8y C    18.8069  -12.9823
            6   C8x C    17.6140  -12.2805
            7   C1y C    15.1579  -15.0875
            8   C8y C    14.0349  -14.3858
            9   C8y C    12.7018  -15.0875
            10  C1x C    12.7018  -16.4910
            11  C1y C    13.9649  -17.1928
            12  N1y N    15.1579  -16.4910
            13  C1a C    13.9649  -18.5962
            14  C1b C    16.3508  -17.1928
            15  C1d C    16.3508  -18.5962
            16  X   F    17.7543  -18.5962
            17  X   F    14.9473  -18.5962
            18  X   F    16.3508  -19.9997
            19  N1b N    19.9999  -12.2805
            20  C1y C    21.2630  -12.9823
            21  C1x C    21.6139  -14.3156
            22  N1y N    22.9472  -13.9647
            23  C1x C    22.5964  -12.6314
            24  C1b C    24.2104  -14.6665
            25  C1b C    25.4033  -13.9647
            26  C1b C    26.5963  -14.6665
            27  X   F    27.7893  -13.9647
            28  C8x C    13.9880  -12.9860
            29  C8x C    12.7873  -12.2661
            30  C8y C    11.4541  -12.9678
            31  C8y C    11.5010  -14.3676
            32  N4x N    10.1083  -12.5798
            33  N5x N     9.3235  -13.7399
            34  C8x C    10.1842  -14.8448
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   2 1 #Up
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   11  13 1
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20    5  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   20  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30    8  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34    9  31 1
            35   30  32 1
            36   32  33 1
            37   33  34 2
            38   31  34 1
///
ENTRY       D12050                      Drug
NAME        Pirtobrutinib (JAN/USAN)
FORMULA     C22H21F4N5O3
EXACT_MASS  479.1581
MOL_WEIGHT  479.4275
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
DBLINKS     CAS: 2101700-15-4
ATOM        34
            1   C8y C    25.8974  -13.9283
            2   C8x C    25.8974  -15.3282
            3   C8x C    24.7075  -16.0281
            4   C8y C    23.4477  -15.3282
            5   C8y C    23.4477  -13.9283
            6   C8x C    24.7075  -13.2284
            7   X   F    27.0873  -13.2284
            8   O2a O    22.2578  -16.0281
            9   C1a C    22.2578  -17.4280
            10  C5a C    22.2578  -13.2284
            11  N1b N    21.0679  -13.9283
            12  O5a O    22.2578  -11.8285
            13  C1b C    19.8780  -13.2284
            14  C8y C    18.6881  -13.9283
            15  C8x C    18.6881  -15.3282
            16  C8x C    17.4282  -16.0281
            17  C8y C    16.2384  -15.3282
            18  C8x C    16.2384  -13.9283
            19  C8x C    17.4282  -13.2284
            20  C8y C    15.0485  -16.0281
            21  N5x N    14.9085  -17.4280
            22  N4y N    13.5086  -17.7079
            23  C8y C    12.8087  -16.5181
            24  C8y C    13.7186  -15.4682
            25  C5a C    13.4386  -14.0683
            26  N1a N    12.1088  -13.6483
            27  O5a O    14.4885  -13.1584
            28  N1a N    11.4088  -16.3781
            29  C1c C    12.9487  -18.9678
            30  C1d C    11.5488  -19.1078
            31  C1a C    13.7886  -20.0877
            32  X   F    10.1490  -19.1078
            33  X   F    11.5488  -20.5077
            34  X   F    11.5488  -17.7079
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    5  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   23  28 1
            31   22  29 1
            32   29  30 1
            33   29  31 1
            34   30  32 1
            35   30  33 1
            36   30  34 1
///
ENTRY       D12051                      Drug
NAME        Zalunfiban (USAN)
FORMULA     C16H18N8O2S
EXACT_MASS  386.1273
MOL_WEIGHT  386.4315
REMARK      Chemical structure group: DG03167
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Treatment of ST segment elevated myocardial infarction
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 1448313-27-6
ATOM        27
            1   N4y N    13.5100  -18.5500
            2   C8y C    13.5100  -19.9500
            3   N5x N    14.7224  -20.6500
            4   C8y C    15.9349  -19.9500
            5   C8x C    15.9349  -18.5500
            6   C8y C    14.7224  -17.8500
            7   O5x O    14.7224  -16.4502
            8   N5x N    12.1785  -18.1174
            9   C8y C    11.3556  -19.2500
            10  S2x S    12.1785  -20.3826
            11  C8y C     9.9400  -19.2500
            12  C8x C     9.2400  -18.0376
            13  N5x N     7.8400  -18.0376
            14  C8x C     7.1400  -19.2500
            15  C8y C     7.8400  -20.4624
            16  C8x C     9.2400  -20.4624
            17  N1b N     7.1496  -21.6579
            18  C5a C     5.7403  -21.6580
            19  O5a O     5.0279  -20.4246
            20  C1b C     5.0523  -22.8494
            21  N1a N     3.6403  -22.8496
            22  N1y N    17.1660  -20.6610
            23  C1x C    17.1657  -22.0499
            24  C1x C    18.3780  -22.7502
            25  N1x N    19.5906  -22.0505
            26  C1x C    19.5909  -20.6616
            27  C1x C    18.3786  -19.9613
BOND        30
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24    4  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
///
ENTRY       D12052                      Drug
NAME        Luxeptinib (USAN)
FORMULA     C25H17F4N5O2
EXACT_MASS  495.1318
MOL_WEIGHT  495.4284
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
DBLINKS     CAS: 1616428-23-9
ATOM        36
            1   C8y C    39.5500  -25.4100
            2   C8y C    39.5500  -26.8100
            3   C8x C    40.7624  -27.5100
            4   C8y C    41.9749  -26.8100
            5   C8x C    41.9749  -25.4100
            6   C8y C    40.7624  -24.7100
            7   N1b N    38.3376  -24.7100
            8   C5a C    37.1421  -25.4004
            9   N1b N    35.9547  -24.7149
            10  C8y C    34.7635  -25.4029
            11  O5a O    37.1420  -26.8097
            12  X   F    38.3376  -27.5100
            13  X   F    40.7624  -23.3102
            14  X   F    43.2060  -27.5210
            15  C8x C    33.5740  -24.7162
            16  C8x C    32.3616  -25.4162
            17  C8y C    32.3616  -26.8162
            18  C8y C    33.5511  -27.5029
            19  C8x C    34.7635  -26.8029
            20  C8y C    31.1359  -27.5242
            21  C8y C    29.9279  -26.8270
            22  C8y C    28.7156  -27.5271
            23  C8y C    28.7157  -28.9271
            24  C8x C    29.9237  -29.6243
            25  C8x C    31.1360  -28.9242
            26  X   F    33.5513  -28.9098
            27  C8y C    27.4992  -29.6298
            28  N4x N    26.2220  -29.0613
            29  C8x C    25.2867  -30.1004
            30  C8y C    25.9859  -31.3110
            31  N5x N    27.3533  -31.0201
            32  C1x C    29.6367  -25.4576
            33  N1x N    28.2443  -25.3114
            34  C5x C    27.6750  -26.5904
            35  O5x O    26.2798  -26.8871
            36  C1a C    25.4217  -32.5782
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    2  12 1
            13    6  13 1
            14    4  14 1
            15   10  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   10  19 1
            21   17  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   18  26 1
            29   23  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   27  31 2
            35   21  32 1
            36   32  33 1
            37   33  34 1
            38   22  34 1
            39   34  35 2
            40   30  36 1
///
ENTRY       D12053                      Drug
NAME        Vebreltinib (USAN)
FORMULA     C20H15F3N8
EXACT_MASS  424.1372
MOL_WEIGHT  424.3819
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      MET* [HSA_VAR:4233v4] [HSA:4233] [KO:K05099]
DBLINKS     CAS: 1440964-89-5
ATOM        31
            1   C8x C    13.3700  -14.0000
            2   C8y C    13.3700  -15.4000
            3   N5x N    14.5600  -16.1000
            4   N4y N    15.8200  -15.4000
            5   C8y C    15.8200  -14.0000
            6   C8x C    14.5600  -13.3000
            7   C8y C    17.1500  -15.8200
            8   N5x N    17.9200  -14.7000
            9   N5x N    17.1500  -13.5800
            10  C8y C    12.1800  -16.1000
            11  C8x C    11.0600  -15.3300
            12  N4y N     9.8700  -16.2400
            13  N5x N    10.3600  -17.5000
            14  C8x C    11.8300  -17.4300
            15  C1y C     8.5400  -15.7500
            16  C1d C    17.6400  -17.1500
            17  C8y C    19.0400  -17.4300
            18  X   F    16.7300  -18.2000
            19  X   F    16.2400  -16.8700
            20  C8y C    19.4600  -18.7600
            21  C8x C    20.8600  -19.0400
            22  C8y C    21.7700  -17.9900
            23  C8y C    21.2800  -16.6600
            24  C8x C    19.9500  -16.3800
            25  N5x N    23.1700  -17.9200
            26  N4y N    23.5900  -16.5900
            27  C8x C    22.4700  -15.7500
            28  X   F    18.5500  -19.8100
            29  C1a C    24.9200  -16.1700
            30  C1x C     7.1400  -15.7500
            31  C1x C     7.8400  -14.5600
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    2  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   12  15 1
            18    7  16 1
            19   16  17 1
            20   16  18 1
            21   16  19 1
            22   17  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   17  24 2
            28   22  25 2
            29   25  26 1
            30   26  27 1
            31   23  27 2
            32   20  28 1
            33   26  29 1
            34   30  15 1
            35   15  31 1
            36   31  30 1
///
ENTRY       D12054                      Drug
NAME        Vebicorvir (USAN/INN)
FORMULA     C19H12F3N3O4S2
EXACT_MASS  467.0221
MOL_WEIGHT  467.4415
EFFICACY    Antiviral, Core protein inhibitor
COMMENT     Treatment of chronic hepatitis B
TARGET      HBV capsid protein [KO:K23129]
DBLINKS     CAS: 2090064-66-5
ATOM        31
            1   C8y C    20.1600  -15.5400
            2   S2x S    19.0400  -14.6300
            3   C8y C    17.7100  -14.9800
            4   C8y C    17.0800  -16.2400
            5   C8y C    20.1600  -16.9400
            6   C5x C    17.7100  -17.5000
            7   N1x N    19.0400  -17.7800
            8   C8x C    21.3724  -17.6400
            9   C8y C    22.5849  -16.9400
            10  C8x C    22.5849  -15.5400
            11  C8x C    21.3724  -14.8400
            12  C8x C    16.9386  -13.8117
            13  C8x C    15.5411  -13.8956
            14  C8x C    14.9111  -15.1556
            15  C8x C    15.6825  -16.3239
            16  O3c O    18.6777  -13.2777
            17  O3c O    19.7400  -13.4176
            18  O5x O    16.8546  -18.6083
            19  C5a C    23.8160  -17.6510
            20  N1b N    25.0212  -16.9553
            21  O5a O    23.8157  -19.0399
            22  C1b C    26.2035  -17.6381
            23  C8y C    27.3975  -16.9488
            24  C8x C    28.6502  -17.5066
            25  N5x N    29.5679  -16.4875
            26  C8y C    28.8822  -15.2999
            27  S2x S    27.5409  -15.5850
            28  C1d C    29.4453  -14.0364
            29  X   F    28.2329  -13.3364
            30  X   F    30.6578  -14.7364
            31  X   F    30.1453  -12.8240
BOND        34
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    1  11 2
            13    3  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    4  15 2
            18    2  16 2
            19    2  17 2
            20    6  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24   20  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   23  27 1
            31   26  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
///
ENTRY       D12055                      Drug
NAME        Sotorasib (JAN/USAN);
            Lumakras (TN)
FORMULA     C30H30F2N6O3
EXACT_MASS  560.2347
MOL_WEIGHT  560.5944
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
REMARK      Therapeutic category: 4291
            ATC code: L01XX73
            Product: D12055<JP/US>
EFFICACY    Antineoplastic
  DISEASE   Non-small cell lung cancer (KRAS G12C-mutated) [DS:H00014]
TARGET      KRAS* [HSA_VAR:3845v1] [HSA:3845] [KO:K07827]
  NETWORK   N10027  KRAS mutation inhibitor
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]
INTERACTION  
DBLINKS     CAS: 2296729-00-3
            ChEBI: 178199
ATOM        41
            1   C8y C    14.4900  -15.4700
            2   C8y C    14.4900  -16.8700
            3   C8x C    15.7024  -17.5700
            4   C8y C    16.9149  -16.8700
            5   C8y C    16.9149  -15.4700
            6   N5x N    15.7024  -14.7700
            7   C8y C    18.1273  -17.5700
            8   N5x N    19.3397  -16.8700
            9   C8y C    19.3397  -15.4700
            10  N4y N    18.1273  -14.7700
            11  X   F    13.2776  -17.5700
            12  C8y C    13.2776  -14.7700
            13  C8y C    13.2776  -13.3702
            14  C8x C    12.0651  -12.6702
            15  C8x C    10.8527  -13.3702
            16  C8x C    10.8527  -14.7700
            17  C8y C    12.0651  -15.4700
            18  X   F    12.0651  -16.8698
            19  O1a O    14.5068  -12.6603
            20  O5x O    20.5373  -14.7785
            21  C8y C    18.1273  -12.3900
            22  C8y C    19.3418  -11.6888
            23  N5x N    19.3418  -10.2888
            24  C8x C    18.1293   -9.5888
            25  C8x C    16.9149  -10.2900
            26  C8y C    16.9149  -11.6900
            27  C1a C    15.7214  -12.3793
            28  C1c C    20.5383  -12.3798
            29  C1a C    21.7251  -11.6946
            30  C1a C    20.5384  -13.7897
            31  N1y N    18.1273  -18.9700
            32  C1x C    16.9169  -19.6688
            33  C1x C    16.9169  -21.0688
            34  N1y N    18.1293  -21.7688
            35  C1x C    19.3397  -21.0700
            36  C1y C    19.3397  -19.6700
            37  C1a C    20.5373  -18.9785
            38  C5a C    18.1293  -23.1700
            39  C2b C    19.3423  -23.8703
            40  O5a O    16.9174  -23.8697
            41  C2a C    19.3423  -25.2698
BOND        45
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   17  18 1
            21   13  19 1
            22    9  20 2
            23   10  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   26  27 1
            31   22  28 1
            32   28  29 1
            33   28  30 1
            34    7  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   31  36 1
            41   36  37 1
            42   34  38 1
            43   38  39 1
            44   38  40 2
            45   39  41 2
///
ENTRY       D12056                      Drug
NAME        Ropsacitinib (USAN)
FORMULA     C20H17N9
EXACT_MASS  383.1607
MOL_WEIGHT  383.4093
EFFICACY    Anti-inflammatory, Tyrosine kinase 2 inhibitor
COMMENT     Treatment of plaque psoriasis and inflammatory bowel disease
TARGET      TYK2 [HSA:7297] [KO:K11219]
DBLINKS     CAS: 2127109-84-4
            PDB-CCD: UWM
ATOM        29
            1   C8y C    13.0900  -14.3500
            2   N5x N    13.0900  -15.7500
            3   C8y C    14.3024  -16.4500
            4   C8y C    15.5149  -15.7500
            5   N4y N    15.5149  -14.3500
            6   C8x C    14.3024  -13.6500
            7   C8x C    16.8464  -16.1826
            8   C8x C    17.6693  -15.0500
            9   N5x N    16.8464  -13.9174
            10  C8y C    11.8776  -13.6500
            11  C8x C    11.7315  -12.2602
            12  N5x N    10.3646  -11.9696
            13  N4y N     9.6658  -13.1798
            14  C8x C    10.6009  -14.2184
            15  C1a C     8.2699  -13.3265
            16  C8y C    14.3024  -17.8498
            17  C8x C    13.1552  -18.6835
            18  N4y N    13.5936  -20.0323
            19  N5x N    15.0118  -20.0321
            20  C8x C    15.4499  -18.6833
            21  C1z C    12.7720  -21.1633
            22  C1x C    11.3620  -21.3874
            23  C1y C    11.5861  -22.7974
            24  C1x C    12.9961  -22.5733
            25  C1b C    14.0979  -21.4808
            26  C3b C    14.4966  -22.8234
            27  N3a N    14.8589  -24.1757
            28  C3b C    10.7651  -23.9286
            29  N3a N    10.0651  -25.1411
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   13  15 1
            18    3  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 1
            22   19  20 2
            23   16  20 1
            24   21  18 1 #Down
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  24 1
            29   21  25 1 #Up
            30   25  26 1
            31   26  27 3
            32   28  23 1 #Up
            33   28  29 3
///
ENTRY       D12057                      Drug
NAME        Foscarbidopa (USAN/INN)
FORMULA     C10H15N2O7P
EXACT_MASS  306.0617
MOL_WEIGHT  306.2091
REMARK      Chemical structure group: DG03153
EFFICACY    Antiparkinsonian
COMMENT     Treatment of Parkinson's disease
DBLINKS     CAS: 1907685-81-7
            ChEBI: 192511
ATOM        20
            1   C8y C    16.8329  -16.1384
            2   C8y C    16.8329  -17.5417
            3   C8x C    18.0258  -18.2434
            4   C8x C    19.2887  -17.5417
            5   C8y C    19.2887  -16.1384
            6   C8x C    18.0258  -15.4367
            7   O1a O    15.6401  -15.4367
            8   O2b O    15.6401  -18.2434
            9   C1b C    20.4816  -15.4367
            10  C1d C    21.6744  -16.1384
            11  C6a C    22.8672  -15.4367
            12  O6a O    24.0601  -16.1384
            13  O6a O    22.8672  -14.0334
            14  N1b N    22.3761  -17.3312
            15  C1a C    20.6921  -17.1207
            16  N1a N    23.7794  -17.3312
            17  P1b P    14.3771  -17.5417
            18  O1c O    13.1843  -18.3136
            19  O1c O    14.3771  -16.1384
            20  O1c O    13.1843  -16.8401
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   10  14 1 #Up
            15   10  15 1 #Down
            16   14  16 1
            17    8  17 1
            18   17  18 1
            19   17  19 1
            20   17  20 2
///
ENTRY       D12058                      Drug
NAME        Elranatamab (USAN)
FORMULA     C6440H9958N1738O2010S49
EXACT_MASS  145369.6741
MOL_WEIGHT  145459.5981
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYYMTWVRQA PGKGLEWVAF IRNRARGYTS
            DHNPSVKGRF TISRDNAKNS LYLQMNSLRA EDTAVYYCAR DRPSYYVLDY WGQGTTVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSNFGTQ TYTCNVDHKP 	SNTKVDKTVE RKCRVRCPRC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVAVSHED PEVQFNWYVD GVEVHNAKTK PREEQFNSTF
            RVVSVLTVVH QDWLNGKEYK CKVSNKGLPS SIEKTISKTK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPMLDS DGSFFLYSRL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYPMSWVRQA PGKGLEWVSA IGGSGGSLPY
            ADIVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARYW PMDIWGQGTL VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSN FGTQTYTCNV DHKPSNTKVD KTVERKCEVE CPECPAPPVA GPSVFLFPPK
            PKDTLMISRT PEVTCVVVAV SHEDPEVQFN WYVDGVEVHN AKTKPREEQF NSTFRVVSVL
            TVVHQDWLNG KEYKCKVSNK GLPSSIEKTI SKTKGQPREP QVYTLPPSRE EMTKNQVSLT
            CEVKGFYPSD IAVEWESNGQ PENNYKTTPP MLDSDGSFFL YSKLTVDKSR WQQGNVFSCS
            VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLF NVRSRKNYLA WYQQKPGQPP KLLISWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCKQSYDL FTFGSGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLMY DASIRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYQSWPLTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H98, H135-L219, H148-H204, H223-h217, H227-h221, H230-h224, H261-H321, H367-H425, h22-h96, h129-l215, h142-h198, h255-h315, h361-h419, L23-L94, L139-L199, l23-l89, l135-l195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2408850-14-4
///
ENTRY       D12059                      Drug
NAME        Temuterkib (USAN)
FORMULA     C22H27N7O2S
EXACT_MASS  453.1947
MOL_WEIGHT  453.5605
REMARK      Chemical structure group: DG03154
EFFICACY    Antineoplastic
TARGET      ERK [HSA:5594 5595] [KO:K04371]
DBLINKS     CAS: 1951483-29-6
            PDB-CCD: KE8
ATOM        32
            1   C8y C    19.1800  -16.8000
            2   C8y C    19.1800  -18.2000
            3   C1z C    20.5115  -18.6326
            4   N1y N    21.3344  -17.5000
            5   C5x C    20.5115  -16.3674
            6   C8x C    17.8485  -16.3674
            7   C8y C    17.0256  -17.5000
            8   S2x S    17.8485  -18.6326
            9   C8y C    15.6100  -17.5000
            10  C8x C    14.9100  -16.2876
            11  C8x C    13.5100  -16.2876
            12  N5x N    12.8100  -17.5000
            13  C8y C    13.5100  -18.7124
            14  N5x N    14.9100  -18.7124
            15  N1b N    12.8196  -19.9079
            16  C8y C    11.4103  -19.9080
            17  C8x C    10.5738  -18.7572
            18  C8x C     9.2208  -19.1971
            19  N5x N     9.2211  -20.6198
            20  N4y N    10.5743  -21.0591
            21  C1a C    11.0100  -22.3991
            22  O5x O    20.9403  -15.0478
            23  C1a C    20.9403  -19.9522
            24  C1a C    19.5271  -19.6170
            25  C1b C    22.7500  -17.5000
            26  C1b C    23.4500  -16.2876
            27  N1y N    24.8498  -16.2876
            28  C1x C    25.5597  -17.5168
            29  C1x C    26.9597  -17.5166
            30  O2x O    27.6596  -16.3041
            31  C1x C    26.9497  -15.0749
            32  C1x C    25.5497  -15.0751
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     2   8 1
            10    7   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   16  20 1
            24   20  21 1
            25    5  22 2
            26    3  23 1
            27    3  24 1
            28    4  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
///
ENTRY       D12060                      Drug
NAME        Temuterkib mesylate (USAN)
FORMULA     C22H27N7O2S. CH4SO3
EXACT_MASS  549.1828
MOL_WEIGHT  549.6661
REMARK      Chemical structure group: DG03154
EFFICACY    Antineoplastic
TARGET      ERK [HSA:5594 5595] [KO:K04371]
DBLINKS     CAS: 2365171-00-0
ATOM        37
            1   C8y C    19.3350  -14.3095
            2   C8y C    19.3350  -15.7055
            3   C1z C    20.6612  -16.1243
            4   N1y N    21.4988  -15.0075
            5   C5x C    20.6612  -13.8907
            6   C8x C    18.0088  -13.8907
            7   C8y C    17.2409  -15.0075
            8   S2x S    18.0088  -16.1243
            9   C8y C    15.7751  -15.0075
            10  C8x C    15.0771  -13.8209
            11  C8x C    13.6811  -13.8209
            12  N5x N    12.9831  -15.0075
            13  C8y C    13.6811  -16.2639
            14  N5x N    15.0771  -16.2639
            15  N1b N    13.0529  -17.4505
            16  C8y C    11.6568  -17.4505
            17  C8x C    10.8192  -16.2639
            18  C8x C     9.4232  -16.6827
            19  N5x N     9.4232  -18.1486
            20  N4y N    10.8192  -18.5674
            21  C1a C    11.2380  -19.8936
            22  O5x O    21.0800  -12.5645
            23  C1a C    21.0800  -17.4505
            24  C1a C    19.6840  -17.1015
            25  C1b C    22.8949  -15.0075
            26  C1b C    23.5929  -13.8209
            27  N1y N    24.9889  -13.8209
            28  C1x C    25.6869  -15.0773
            29  C1x C    27.0829  -15.0075
            30  O2x O    27.7810  -13.8209
            31  C1x C    27.0829  -12.6343
            32  C1x C    25.6869  -12.6343
            33  S4a S    26.8800  -18.6900
            34  C1a C    25.4800  -18.6900
            35  O1d O    28.2800  -18.6900
            36  O1d O    26.8800  -17.2900
            37  O1d O    26.8800  -20.0900
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     2   8 1
            10    7   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   16  20 1
            24   20  21 1
            25    5  22 2
            26    3  23 1
            27    3  24 1
            28    4  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   27  32 1
            37   33  34 1
            38   33  35 1
            39   33  36 2
            40   33  37 2
///
ENTRY       D12061                      Drug
NAME        Suvecaltamide (USAN)
FORMULA     C20H23F3N2O2
EXACT_MASS  380.1712
MOL_WEIGHT  380.404
REMARK      Chemical structure group: DG03155
EFFICACY    Tremor treatment
COMMENT     Treatment of essential tremor
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
DBLINKS     CAS: 953778-58-0
ATOM        27
            1   C1c C     6.0900  -16.4500
            2   C8y C     7.3024  -17.1500
            3   C1a C     4.8776  -17.1500
            4   C1a C     6.0900  -15.0500
            5   C8x C     7.3024  -18.5498
            6   C8x C     8.5149  -19.2498
            7   C8y C     9.7273  -18.5498
            8   C8x C     9.7273  -17.1500
            9   C8x C     8.5149  -16.4500
            10  C1b C    10.9418  -19.2510
            11  C5a C    12.1382  -18.5601
            12  N1b N    13.3251  -19.2453
            13  O5a O    12.1383  -17.1503
            14  C1c C    14.5166  -18.5572
            15  C8y C    15.7060  -19.2439
            16  C1a C    14.5166  -17.1503
            17  C8x C    15.7061  -20.6498
            18  C8x C    16.9186  -21.3496
            19  C8y C    18.1310  -20.6495
            20  C8x C    18.1308  -19.2436
            21  N5x N    16.9183  -18.5437
            22  O2a O    19.3430  -21.3490
            23  C1b C    20.5376  -20.6590
            24  C1d C    21.7255  -21.3446
            25  X   F    22.7155  -20.3547
            26  X   F    20.7356  -22.3346
            27  X   F    22.7155  -22.3346
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     2   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   14  16 1 #Down
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
///
ENTRY       D12062                      Drug
NAME        Suvecaltamide hydrocloride (USAN)
FORMULA     C20H23F3N2O2. HCl
EXACT_MASS  416.1478
MOL_WEIGHT  416.865
REMARK      Chemical structure group: DG03155
EFFICACY    Tremor treatment
COMMENT     Treatment of essential tremor
TARGET      CACNA1-T [HSA:8911 8912 8913] [KO:K04856 K04855 K04854]
DBLINKS     CAS: 2249709-38-2
ATOM        28
            1   C1c C    10.8914  -13.9128
            2   C8y C    12.1562  -14.6155
            3   C1a C     9.6969  -14.6155
            4   C1a C    10.8914  -12.5075
            5   C8x C    12.1562  -16.0208
            6   C8x C    13.3507  -16.7234
            7   C8y C    14.5452  -16.0208
            8   C8x C    14.5452  -14.6155
            9   C8x C    13.3507  -13.9128
            10  C1b C    15.8100  -16.7234
            11  C5a C    17.0045  -16.0208
            12  N1b N    18.1990  -16.7234
            13  O5a O    17.0045  -14.6155
            14  C1c C    19.3935  -16.0208
            15  C8y C    20.5880  -16.7234
            16  C1a C    19.3935  -14.6155
            17  C8x C    20.5880  -18.1287
            18  C8x C    21.7825  -18.8314
            19  C8y C    23.0473  -18.1287
            20  C8x C    23.0473  -16.7234
            21  N5x N    21.7825  -16.0208
            22  O2a O    24.2418  -18.8314
            23  C1b C    25.4363  -18.1287
            24  C1d C    26.6308  -18.8314
            25  X   F    27.6146  -17.8477
            26  X   F    25.6471  -19.8151
            27  X   F    27.6146  -19.8151
            28  X   Cl   27.3000  -12.3900
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     2   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   14  16 1 #Down
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   15  21 1
            23   19  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   24  26 1
            28   24  27 1
///
ENTRY       D12063                      Drug
NAME        Zimberelimab (USAN)
FORMULA     C6436H9878N1674O2042S40
EXACT_MASS  144568.94
MOL_WEIGHT  144657.8871
SEQUENCE    (Heavy chain)
            QLQLQESGPG LVKPSETLTL TCTVSADSIS STTYYWVWIR QPPGKGLEWI GSISYSGSTY
            YNPSLKSRVT VSVDTSKNQF SLKLNSVAAT DTALYYCARH LGYNGRYLPF DYWGQGTLVT
            VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV TVSWNSGALT SGVHTFPAVL
            QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH KPSNTKVDKR VESKYGPPCP PCPAPEFLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNHYT QKSLSLSLGK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG FYNYVSWYQQ HPGKAPELMI YDVSNRPSGV
            SDRFSGSKSG NTASLTISGL QAEDEADYYC SSYTSISTWV FGGGTKLTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bride: H22-H97, H137-L215, H150-H206, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'97, H'137-L'215, H'150-H'206, H'264-H'324, H'370-H'428, L22-L90, L138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2259860-24-5
///
ENTRY       D12064                      Drug
NAME        Rusfertide (USAN)
FORMULA     C114H182N27O28S2
EXACT_MASS  2441.3089
MOL_WEIGHT  2442.959
SEQUENCE    DTHFPCIKFE PRSKGCK
  TYPE      Peptide
REMARK      Chemical structure group: DG03156
EFFICACY    Polycythemia vera treatment
COMMENT     Treatment of iron overload diseases
DBLINKS     CAS: 1628323-80-7
///
ENTRY       D12065                      Drug
NAME        Rusfertide acetate (USAN)
FORMULA     C114H182N27O28S2.(C2H4O)x
REMARK      Chemical structure group: DG03156
EFFICACY    Polycythemia vera treatment
COMMENT     Treatment of iron overload diseases
DBLINKS     CAS: 2273884-08-3
///
ENTRY       D12066                      Drug
NAME        Spesolimab (USAN/INN);
            Spesolimab (genetical recombination) (JAN);
            Spesolimab-sbzo;
            Spevigo (TN)
FORMULA     C6480H9988N1736O2012S46
EXACT_MASS  145787.9764
MOL_WEIGHT  145878.0547
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYSFT SSWIHWVKQA PGQGLEWMGE INPGNVRTNY
            NENFRNKVTM TVDTSISTAY MELSRLRSDD TAVYYCTVVF YGEPYFPYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPEAAGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            QIVLTQSPGT LSLSPGERAT MTCTASSSVS SSYFHWYQQK PGQAPRLWIY RTSRLASGVP
            DRFSGSGSGT DFTLTISRLE PEDAATYYCH QFHRSPLTFG AGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L215, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'215, H'263-H'323, H'369-H'427, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
REMARK      ATC code: L04AC22
EFFICACY    Antipsoriatic, Anti-IL-36 receptor antagonist
  DISEASE   Generalized pustular psoriasis [DS:H01663]
COMMENT     Monoclonal antibody
            Treatment of immune and inflammatory disorders
TARGET      IL1RL2 (IL-36R) [HSA:8808] [KO:K05172]
INTERACTION  
DBLINKS     CAS: 2097104-58-8
///
ENTRY       D12067            Formula   Drug
NAME        Uyakujunkisan
COMPONENT   Ephedra herb [DR:D06791], Citrus unshiu peel [DR:D06764], Lindera root [DR:D06696], Cnidium rhizome [DR:D06748], Stiff silkworm [DR:D09176], Immature orange [DR:D06706], Angelica dahurica root [DR:D06779], Glycyrrhiza [DR:D04365], Platycodon root [DR:D06703], Processed ginger [DR:D06702], Ginger [DR:D06744], Jujube [DR:D06758]
EFFICACY    Analgesic, Blood activating
///
ENTRY       D12068            Formula   Drug
NAME        Ureitsukisan
COMPONENT   Lindera root [DR:D06696], Japanese angelica root [DR:D06768], Peony root [DR:D06739], Cyperus rhizome [DR:D06719], Crataegus fruit [DR:D06904], Citrus unshiu peel [DR:D06764], Poria sclerotium [DR:D06783], Atractylodes rhizome [DR:D06780], Areca [DR:D06782], Corydalis tuber [DR:D06686], Alisma rhizome [DR:D06759], Saussurea root [DR:D06795], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
EFFICACY    Analgesic
///
ENTRY       D12069            Formula   Drug
NAME        Eppikajutsubuto
COMPONENT   Ephedra herb [DR:D06791], Gypsum [DR:D01728], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Processed aconite root [DR:D06784], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Jujube [DR:D06758]
EFFICACY    Antiedemic, Anti-inflammatory
///
ENTRY       D12070            Formula   Drug
NAME        Ogikeishigomotsuto
COMPONENT   Astragalus root [DR:D06687], Peony root [DR:D06739], Cinnamon bark [DR:D06712], Ginger [DR:D06744], Jujube [DR:D06758]
EFFICACY    Anti-inflammatory
///
ENTRY       D12071            Formula   Drug
NAME        Kaikyushokushoto
COMPONENT   Zanthoxylum peel [DR:D10783], Processed aconite root [DR:D06784], Brown rice [DR:D06900], Processed ginger [DR:D06702], Pinellia tuber [DR:D06778], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Ginseng [DR:D06772], Koi [DR:D06899]
EFFICACY    Analgesic
///
ENTRY       D12072            Formula   Drug
NAME        Kagenryokakusan-Asada
COMPONENT   Forsythia fruit [DR:D04674], Scutellaria root [DR:D06688], Gardenia fruit [DR:D06731], Platycodon root [DR:D06703], Mentha herb [DR:D05431], Glycyrrhiza [DR:D04365], Rhubarb [DR:D06756], Gypsum [DR:D01728]
EFFICACY    Anti-inflammatory
///
ENTRY       D12073            Formula   Drug
NAME        Kagenryokakusan-Kyoteiken
COMPONENT   Forsythia fruit [DR:D04674], Scutellaria root [DR:D06688], Gardenia fruit [DR:D06731], Platycodon root [DR:D06703], Coptis rhizome [DR:D00092], Mentha herb [DR:D05431], Japanese angelica root [DR:D06768], Rehmannia root [DR:D06736], Immature orange [DR:D06706], Peony root [DR:D06739], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-inflammatory
///
ENTRY       D12074            Formula   Drug
NAME        Karougaihakuto
COMPONENT   Trichosanthes seed [DR:D06896], Allium chinense bulb [DR:D10764], Houttuynia herb [DR:D06742], Glycyrrhiza [DR:D04365], Cinnamon bark [DR:D06712], Sinomenium stem [DR:D06785]
EFFICACY    Analgesic
///
ENTRY       D12075            Formula   Drug
NAME        Karogaihakuhakushuto
COMPONENT   (Trichosanthes fruit [DR:D12046] | Trichosanthes seed [DR:D06896]), Allium chinense bulb [DR:D10764], (Liquor | Sake)
EFFICACY    Analgesic
///
ENTRY       D12076            Formula   Drug
NAME        Kanzokankyoto
COMPONENT   Glycyrrhiza [DR:D04365], Processed ginger [DR:D06702]
///
ENTRY       D12077            Formula   Drug
NAME        Kanzobushito
COMPONENT   Glycyrrhiza [DR:D04365], Processed aconite root [DR:D06784], Atractylodes rhizome [DR:D06780], Cinnamon bark [DR:D06712]
EFFICACY    Analgesic
///
ENTRY       D12078            Formula   Drug
NAME        Keikyososooshinbuto
COMPONENT   Cinnamon bark [DR:D06712], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Ephedra herb [DR:D06791], Asiasarum root [DR:D06728], Processed aconite root [DR:D06784]
EFFICACY    Analgesic, Cold remedy
///
ENTRY       D12079            Formula   Drug
NAME        Keishieppito
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Ephedra herb [DR:D06791], Ginger [DR:D06744], Jujube [DR:D06758], Gypsum [DR:D01728], Atractylodes lancea rhizome [DR:D06752], Processed aconite root [DR:D06784]
EFFICACY    Anti-inflammatory
///
ENTRY       D12080            Formula   Drug
NAME        Keishinieppiitto
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Ephedra herb [DR:D06791], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Gypsum [DR:D01728], Ginger [DR:D06744]
EFFICACY    Analgesic, Anti-inflammatory, Cold remedy
///
ENTRY       D12081            Formula   Drug
NAME        Keishinieppiichitokajutsubu
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Ephedra herb [DR:D06791], Ginger [DR:D06744], Jujube [DR:D06758], Gypsum [DR:D01728], (Atractylodes rhizome [DR:D06780] | Atractylodes lancea rhizome [DR:D06752]), Cyperus rhizome [DR:D06784]
EFFICACY    Analgesic, Anti-inflammatory
///
ENTRY       D12082            Formula   Drug
NAME        Gedaishimotsutokami
COMPONENT   Platycodon root [DR:D06703], Aster root [DR:D09138], Glycyrrhiza [DR:D04365], Ophiopogon tuber [DR:D06775], Ginseng [DR:D06772], Fritillaria bulb [DR:D06774], Apricot kernel [DR:D06708]
EFFICACY    Cold remedy
///
ENTRY       D12083            Formula   Drug
NAME        Saikatsugekito
COMPONENT   Bupleurum root [DR:D06727], Pueraria root [DR:D06693], Ephedra herb [DR:D06791], Cinnamon bark [DR:D06712], Scutellaria root [DR:D06688], Peony root [DR:D06739], Pinellia tuber [DR:D06778], Ginger [DR:D06744], Glycyrrhiza [DR:D04365], Gypsum [DR:D01728]
EFFICACY    Cold remedy
///
ENTRY       D12084            Formula   Drug
NAME        Saikatsutokasenkyushin'i
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Cinnamon bark [DR:D06712], Peony root [DR:D06739], Pueraria root [DR:D06693], Ephedra herb [DR:D06791], Panax rhizome [DR:D06760], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Ginger [DR:D06744], Cnidium rhizome [DR:D06748], Magnolia flower [DR:D06746]
EFFICACY    Anti-inflammatory
///
ENTRY       D12085            Formula   Drug
NAME        Saikyohangeto
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Platycodon root [DR:D06703], Apricot kernel [DR:D06708], Trichosanthes seed [DR:D06896], Scutellaria root [DR:D06688], Jujube [DR:D06758], Immature orange [DR:D06706], Immature citrus unshiu peel [DR:D10235], Glycyrrhiza [DR:D04365], Ginger [DR:D06744]
EFFICACY    Antitussive
///
ENTRY       D12086            Formula   Drug
NAME        Saikokikitsuto
COMPONENT   Bupleurum root [DR:D06727], Pinellia tuber [DR:D06778], Ginger [DR:D06744], Scutellaria root [DR:D06688], Trichosanthes seed [DR:D06896], Platycodon root [DR:D06703], Glycyrrhiza [DR:D04365], Immature orange [DR:D06706]
EFFICACY    Antitussive, Expectorant
///
ENTRY       D12087            Formula   Drug
NAME        Shigyakukaninjinto
COMPONENT   Glycyrrhiza [DR:D04365], Processed ginger [DR:D06702], Processed aconite root [DR:D06784], Ginseng [DR:D06772]
EFFICACY    Antidiarrheal
///
ENTRY       D12088            Formula   Drug
NAME        Shikonboreito
COMPONENT   Japanese angelica root [DR:D06768], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Rhubarb [DR:D06756], Cimicifuga rhizome [DR:D06745], Oyster shell [DR:D06790], Astragalus root [DR:D06687], Lithospermum root [DR:D04705], Glycyrrhiza [DR:D04365], Lonicera leaf and stem [DR:D06773]
EFFICACY    Blood circulation promotor
///
ENTRY       D12089            Formula   Drug
NAME        Shishishito
COMPONENT   Gardenia fruit [DR:D06731], Prepared soybean [DR:D09149]
EFFICACY    Anti-inflammatory
///
ENTRY       D12090            Formula   Drug
NAME        Jijintsujito
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Anemarrhena rhizome [DR:D06761], Rehmannia root [DR:D06736], Phellodendron bark [DR:D06689], Angelica dahurica root [DR:D06779], Scutellaria root [DR:D06688], Bupleurum root [DR:D06727], Cyperus rhizome [DR:D06719]
EFFICACY    Antivertigo, Tinnitus treatment
///
ENTRY       D12091            Formula   Drug
NAME        Jijinmeimokuto
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Rehmannia root [DR:D06736], Rehmannia root [DR:D06736], Peony root [DR:D06739], Platycodon root [DR:D06703], Ginseng [DR:D06772], Gardenia fruit [DR:D06731], Coptis rhizome [DR:D00092], Angelica dahurica root [DR:D06779], Shrub chaste tree fruit [DR:D09191], Chrysanthemum flower [DR:D06704], Glycyrrhiza [DR:D04365], Green tea leaf [DR:D06903], Common rush [DR:D10237]
EFFICACY    Eye function recovery
///
ENTRY       D12092            Formula   Drug
NAME        Shozokumeito
COMPONENT   Ephedra herb [DR:D06791], Sinomenium stem [DR:D06785], Ginseng [DR:D06772], Scutellaria root [DR:D06688], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365], Peony root [DR:D06739], Cnidium rhizome [DR:D06748], Apricot kernel [DR:D06708], Processed aconite root [DR:D06784], Saposhnikovia root [DR:D06787], Ginger [DR:D06744]
///
ENTRY       D12093            Formula   Drug
NAME        Seinetsuhokito
COMPONENT   Ginseng [DR:D06772], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Japanese angelica root [DR:D06768], Peony root [DR:D06739], Cimicifuga rhizome [DR:D06745], Schisandra fruit [DR:D06724], Scrophularia root [DR:D09127], Ophiopogon tuber [DR:D06775], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-inflammatory
///
ENTRY       D12094            Formula   Drug
NAME        Seinetsuhoketsuto
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Rehmannia root [DR:D06736], Scrophularia root [DR:D09127], Anemarrhena rhizome [DR:D06761], Schisandra fruit [DR:D06724], Phellodendron bark [DR:D06689], Ophiopogon tuber [DR:D06775], Bupleurum root [DR:D06727], Moutan bark [DR:D06788]
EFFICACY    Anti-inflammatory
///
ENTRY       D12095            Formula   Drug
NAME        Senkanmeimokuto
COMPONENT   Japanese angelica root [DR:D06768], Cnidium rhizome [DR:D06748], Peony root [DR:D06739], Rehmannia root [DR:D06736], Scutellaria root [DR:D06688], Gardenia fruit [DR:D06731], Forsythia fruit [DR:D04674], Saposhnikovia root [DR:D06787], Cassia seed [DR:D06714], Coptis rhizome [DR:D00092], Schizonepeta spike [DR:D06711], Mentha herb [DR:D05431], Notopterygium rhizome [DR:D06707], Shrub chaste tree fruit [DR:D09191], Chrysanthemum flower [DR:D06704], Platycodon root [DR:D06703], Tribulus fruit [DR:D06738], Glycyrrhiza [DR:D04365], Gypsum [DR:D01728]
EFFICACY    Anti-inflammatory (ophthalmic)
///
ENTRY       D12096            Formula   Drug
NAME        Senkin'naitakusan
COMPONENT   Astragalus root [DR:D06687], Japanese angelica root [DR:D06768], Ginseng [DR:D06772], Cnidium rhizome [DR:D06748], Saposhnikovia root [DR:D06787], Platycodon root [DR:D06703], Angelica dahurica root [DR:D06779], Magnolia bark [DR:D06720], Glycyrrhiza [DR:D04365], Cinnamon bark [DR:D06712]
EFFICACY    Anti-inflammatory (purulent dermatitis)
///
ENTRY       D12097            Formula   Drug
NAME        Zenshikunshito
COMPONENT   Ginseng [DR:D06772], Atractylodes rhizome [DR:D06780], Poria sclerotium [DR:D06783], Citrus unshiu peel [DR:D06764], Magnolia bark [DR:D06720], Amomum seed [DR:D06743], Perilla fruit [DR:D09447], Agarwood [DR:D10234], Mulberry bark [DR:D06753], Japanese angelica root [DR:D06768], Saussurea root [DR:D06795], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Jujube [DR:D06758]
EFFICACY    Anti-inflammatory
///
ENTRY       D12098            Formula   Drug
NAME        Zokumeito
COMPONENT   Ephedra herb [DR:D06791], Cinnamon bark [DR:D06712], Japanese angelica root [DR:D06768], Ginseng [DR:D06772], Gypsum [DR:D01728], Processed ginger [DR:D06702], Glycyrrhiza [DR:D04365], Cnidium rhizome [DR:D06748], Apricot kernel [DR:D06708]
///
ENTRY       D12099            Formula   Drug
NAME        Daiobushito
COMPONENT   Rhubarb [DR:D06756], Processed aconite root [DR:D06784], Asiasarum root [DR:D06728]
EFFICACY    Analgesic
///
ENTRY       D12100            Formula   Drug
NAME        Chukenchuto
COMPONENT   Cinnamon bark [DR:D06712], Peony root [DR:D06739], Glycyrrhiza [DR:D04365], Jujube [DR:D06758], Zanthoxylum fruit [DR:D06733], Processed ginger [DR:D06702], Ginseng [DR:D06772]
EFFICACY    Antidiarrheal
///
ENTRY       D12101            Formula   Drug
NAME        Hachimisenkiho
COMPONENT   Cinnamon bark [DR:D06712], Akebia stem [DR:D06794], Corydalis tuber [DR:D06686], Peach kernel [DR:D06769], Lindera root [DR:D06696], Pharbitis seed [DR:D06715], Rhubarb [DR:D06756], Moutan bark [DR:D06788]
EFFICACY    Analgesic
///
ENTRY       D12102            Formula   Drug
NAME        Hangesankyuto
COMPONENT   Pinellia tuber [DR:D06778], Cinnamon bark [DR:D06712], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-inflammatory
///
ENTRY       D12103            Formula   Drug
NAME        Byakujutsubushito
COMPONENT   Atractylodes rhizome [DR:D06780], Processed aconite root [DR:D06784], Glycyrrhiza [DR:D04365], Ginger [DR:D06744], Jujube [DR:D06758]
EFFICACY    Analgesic, Cold remedy
///
ENTRY       D12104            Formula   Drug
NAME        Bukuryokyoninkanzoto
COMPONENT   Poria sclerotium [DR:D06783], Apricot kernel [DR:D06708], Glycyrrhiza [DR:D04365]
EFFICACY    Antiasthmatic
///
ENTRY       D12105            Formula   Drug
NAME        Bukuryoshigyakuto
COMPONENT   Poria sclerotium [DR:D06783], Glycyrrhiza [DR:D04365], Processed ginger [DR:D06702], Ginseng [DR:D06772], Processed aconite root [DR:D06784]
EFFICACY    Antidiarrheal
///
ENTRY       D12106            Formula   Drug
NAME        Bushikobeito
COMPONENT   Processed aconite root [DR:D06784], Pinellia tuber [DR:D06778], Jujube [DR:D06758], Glycyrrhiza [DR:D04365], Brown rice [DR:D06900]
EFFICACY    Analgesic, Anti-inflammatory
///
ENTRY       D12107            Formula   Drug
NAME        Fuhisyomyakusan
COMPONENT   Ginseng [DR:D06772], Japanese angelica root [DR:D06768], Peony root [DR:D06739], Aster root [DR:D09138], Astragalus root [DR:D06687], Ophiopogon tuber [DR:D06775], Schisandra fruit [DR:D06724], Glycyrrhiza [DR:D04365]
EFFICACY    Anti-inflammatory, Hemostatic
///
ENTRY       D12108            Formula   Drug
NAME        Hontonto-Kinkyoryaku
COMPONENT   Glycyrrhiza [DR:D04365], Cnidium rhizome [DR:D06748], Japanese angelica root [DR:D06768], Pinellia tuber [DR:D06778], Scutellaria root [DR:D06688], Pueraria root [DR:D06693], Peony root [DR:D06739], Ginger [DR:D06744], (Plum bark [DR:D10786] | Mulberry bark [DR:D06753])
EFFICACY    Sedative
///
ENTRY       D12109            Formula   Drug
NAME        Hontonto-Chugoho
COMPONENT   Glycyrrhiza [DR:D04365], Ginseng [DR:D06772], Cinnamon bark [DR:D06712], Evodia fruit [DR:D00173], Ginger [DR:D06744], Pinellia tuber [DR:D06778]
EFFICACY    Sedative
///
ENTRY       D12110            Formula   Drug
NAME        Yokuibushihaishosan
COMPONENT   Coix seed [DR:D06798], Processed aconite root [DR:D06784], Patrinia villosa root [DR:D09278]
EFFICACY    Anti-inflammatory
///
ENTRY       D12111            Formula   Drug
NAME        Ryokeimikanto
COMPONENT   Poria sclerotium [DR:D06783], Glycyrrhiza [DR:D04365], Cinnamon bark [DR:D06712], Schisandra fruit [DR:D06724]
///
ENTRY       D12112            Formula   Drug
NAME        Reitakutsukito
COMPONENT   Astragalus root [DR:D06687], Zanthoxylum fruit [DR:D06733], Atractylodes lancea rhizome [DR:D06752], Ephedra herb [DR:D06791], Notopterygium rhizome [DR:D06707], Angelica dahurica root [DR:D06779], Aralia rhizome [DR:D06909], Ginger [DR:D06744], Saposhnikovia root [DR:D06787], Jujube [DR:D06758], Cimicifuga rhizome [DR:D06745], Pueraria root [DR:D06693], Glycyrrhiza [DR:D04365], Allium leaf sheath [DR:D09250]
///
ENTRY       D12113            Formula   Drug
NAME        Reitakutsukitokashin'i
COMPONENT   Astragalus root [DR:D06687], Zanthoxylum fruit [DR:D06733], Atractylodes lancea rhizome [DR:D06752], Ephedra herb [DR:D06791], Notopterygium rhizome [DR:D06707], Angelica dahurica root [DR:D06779], Aralia rhizome [DR:D06909], Ginger [DR:D06744], Saposhnikovia root [DR:D06787], Jujube [DR:D06758], Cimicifuga rhizome [DR:D06745], Pueraria root [DR:D06693], Glycyrrhiza [DR:D04365], Allium leaf sheath [DR:D09250], Magnolia flower [DR:D06746]
EFFICACY    Anti-inflammatory
///
ENTRY       D12114                      Drug
NAME        Elasomeran (JAN);
            COVID-19 mRNA vaccine (nucleotide modified);
            Covid-19 vaccine;
            CX-024414;
            Elasomeran and imelasomeran;
            Moderna Covid-19 vaccine (TN);
            Spikevax (TN)
CLASS       Antiviral
             DG03172  COVID-19 vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BX03
            Product: D12114<JP/US>
EFFICACY    Active immunization (SARS-CoV-2)
  DISEASE   Prevention of COVID-19 [DS:H02398]
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
INTERACTION  
///
ENTRY       D12115                      Drug
NAME        COVID-19 vaccine (ChAdOx1-S [recombinant]);
            ChAdOx1-SARS-COV-2;
            Vaxzevria (TN)
CLASS       Antiviral
             DG03172  COVID-19 vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BX03
            Product: D12115<JP>
EFFICACY    Active immunization (SARS-CoV-2)
  DISEASE   Prevention of COVID-19 [DS:H02398]
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
INTERACTION  
///
ENTRY       D12116                      Drug
NAME        Teserpaturev (INN);
            G47Delta
EFFICACY    Antineoplastic
COMMENT     Oncolytic virotherapy product
            Oncolytic Herpes simplex virus type 1 (HSV-1) strain F
DBLINKS     CAS: 1802360-34-4
///
ENTRY       D12117            Mixture   Drug
NAME        Olanzapine and samidorphan;
            Lybalvi (TN)
COMPONENT   Olanzapine [DR:D00454], Samidorphan l-malate [DR:D10163]
REMARK      Product: D12117<US>
EFFICACY    Antipsychotic
  DISEASE   Schizophrenia [DS:H01649]
            Bipolar I disorder [DS:H01653]
///
ENTRY       D12118                      Drug
NAME        Nezulcitinib (USAN)
FORMULA     C30H37N7O2
EXACT_MASS  527.3009
MOL_WEIGHT  527.6605
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
EFFICACY    Antiviral, Janus kinase (JAK) inhibitor
COMMENT     Treatment of SARS-COV-2 infection
TARGET      JAK1 [HSA:3716] [KO:K11217]
            JAK2 [HSA:3717] [KO:K04447]
            JAK3 [HSA:3718] [KO:K11218]
            TYK2 [HSA:7297] [KO:K11219]
INTERACTION  
DBLINKS     CAS: 2412496-23-0
ATOM        39
            1   C8y C    21.8175  -13.4224
            2   C8y C    21.8175  -14.8207
            3   C1x C    23.0284  -15.5198
            4   C1y C    24.2395  -14.8207
            5   N1y N    24.2395  -13.4224
            6   C1x C    23.0284  -12.7232
            7   N5x N    20.4876  -12.9903
            8   C8y C    19.6657  -14.1215
            9   N4x N    20.4876  -15.2527
            10  C8y C    18.2519  -14.1215
            11  N5x N    17.4300  -12.9903
            12  N4x N    16.1001  -13.4224
            13  C8y C    16.1001  -14.8207
            14  C8y C    17.4300  -15.2527
            15  C8x C    15.0610  -15.7563
            16  C8y C    15.3517  -17.1241
            17  C8x C    16.6816  -17.5561
            18  C8x C    17.7207  -16.6205
            19  C8y C    14.3297  -18.0448
            20  C8x C    13.1125  -17.3609
            21  C8x C    11.9101  -18.0746
            22  C8y C    11.8572  -19.4728
            23  C8x C    13.1428  -20.1553
            24  C8y C    14.3452  -19.4415
            25  O1a O    10.6567  -20.1646
            26  C1b C    15.5549  -20.1213
            27  C1a C    16.7300  -19.4245
            28  C1c C    25.4691  -12.7122
            29  C1a C    26.6728  -13.4071
            30  C1a C    25.4688  -11.3250
            31  C5a C    25.4691  -15.5308
            32  O5a O    26.6728  -14.8360
            33  N1y N    25.4688  -16.9180
            34  C1x C    24.4721  -17.9145
            35  C1y C    25.4686  -18.9113
            36  C1x C    26.4653  -17.9148
            37  N1c N    25.4688  -20.3438
            38  C1a C    26.6680  -21.0361
            39  C1a C    24.2462  -21.0500
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   13  15 2
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   14  18 2
            22   16  19 1
            23   19  20 2
            24   20  21 1
            25   21  22 2
            26   22  23 1
            27   23  24 2
            28   19  24 1
            29   22  25 1
            30   24  26 1
            31   26  27 1
            32    5  28 1
            33   28  29 1
            34   28  30 1
            35    4  31 1 #Down
            36   31  32 2
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   33  36 1
            42   35  37 1
            43   37  38 1
            44   37  39 1
///
ENTRY       D12119                      Drug
NAME        Sintilimab (USAN/INN)
FORMULA     C6368H9854N1690O2014S46
EXACT_MASS  143696.7762
MOL_WEIGHT  143785.483
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGTFS SYAISWVRQA PGQGLEWMGL IIPMFDTAGY
            AQKFQGRVAI TVDESTSTAY MELSSLRSED TAVYYCARAE HSSTGTFDYW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTKT YTCNVDHKPS NTKVDKRVES KYGPPCPPCP APEFLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSQED PEVQFNWYVD GVEVHNAKTK PREEQFNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKGLPS SIEKTISKAK GQPREPQVYT LPPSQEEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSRL TVDKSRWQEG
            NVFSCSVMHE ALHNHYTQKS LSLSLGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS SWLAWYQQKP GKAPKLLISA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANHLPFTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H134-L214, H147-H203, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'96, H'134-L'214, H'147-H'203, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2072873-06-2
///
ENTRY       D12120                      Drug
NAME        Brensocatib (USAN/INN)
FORMULA     C23H24N4O4
EXACT_MASS  420.1798
MOL_WEIGHT  420.4611
EFFICACY    Lung disease therapeutic agent, Cathepsin C inhibitor
COMMENT     Treatment of non-cystic fibrosis bronchiectasis
TARGET      CTSC (DPP1) [HSA:1075] [KO:K01275]
DBLINKS     CAS: 1802148-05-5
ATOM        31
            1   C8x C    17.6400  -13.9300
            2   C8y C    17.6400  -15.3300
            3   C8x C    18.8300  -16.0300
            4   C8y C    20.0900  -15.3300
            5   C8y C    20.0900  -13.9300
            6   C8x C    18.8300  -13.2300
            7   N4y N    21.4200  -15.7500
            8   C8y C    22.1900  -14.6300
            9   O7x O    21.4200  -13.5100
            10  O6a O    23.5900  -14.6300
            11  C8y C    16.4500  -16.0300
            12  C8x C    15.2600  -15.3300
            13  C8x C    14.0000  -16.0300
            14  C8y C    14.0000  -17.4300
            15  C8x C    15.1900  -18.1300
            16  C8x C    16.4500  -17.4300
            17  C1b C    12.8100  -18.1300
            18  C1c C    11.6200  -17.4300
            19  N1b N    10.4300  -18.1300
            20  C3b C    11.6200  -16.0300
            21  C5a C     9.2400  -17.4300
            22  C1y C     8.0500  -18.1300
            23  O5a O     9.2400  -16.0300
            24  O2x O     6.9300  -17.2200
            25  C1x C     5.6000  -17.5700
            26  C1x C     4.9700  -18.8300
            27  C1x C     8.0500  -19.5300
            28  C1x C     5.6000  -20.0900
            29  N1x N     6.9300  -20.3700
            30  N3a N    11.6200  -14.6300
            31  C1a C    21.8754  -17.0739
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12    2  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1 #Down
            23   19  21 1
            24   22  21 1 #Down
            25   21  23 2
            26   25  26 1
            27   22  27 1
            28   26  28 1
            29   24  25 1
            30   27  29 1
            31   22  24 1
            32   28  29 1
            33   20  30 3
            34    7  31 1
///
ENTRY       D12121                      Drug
NAME        Acapatamab (USAN)
FORMULA     C4691H7162N1262O1462S38
EXACT_MASS  105781.4261
MOL_WEIGHT  105847.1082
SEQUENCE    QVQLVESGGG LVKPGESLRL SCAASGFTFS DYYMYWVRQA PGKCLEWVAI ISDGGYYTYY
            SDIIKGRFTI SRDNAKNSLY LQMNSLKAED TAVYYCARGF PLLRHGAMDY WGQGTLVTVS
            SGGGGSGGGG SGGGGSDIQM TQSPSSLSAS VGDRVTITCK ASQNVDTNVA WYQQKPGQAP
            KSLIYSASYV YWDVPSRFSG SASGTDFTLT ISSVQSEDFA TYYCQQYDQQ LITFGCGTKL
            EIKSGGGGSE VQLVESGGGL VQPGGSLKLS CAASGFTFNK YAMNWVRQAP GKGLEWVARI
            RSKYNNYATY YADSVKDRFT ISRDDSKNTA YLQMNNLKTE DTAVYYCVRH GNFGNSYISY
            WAYWGQGTLV TVSSGGGGSG GGGSGGGGSQ TVVTQEPSLT VSPGGTVTLT CGSSTGAVTS
            GNYPNWVQQK PGQAPRGLIG GTKFLAPGTP ARFSGSLLGG KAALTLSGVQ PEDEAEYYCV
            LWYSNRWVFG GGTKLTVLGG GGDKTHTCPP CPAPELLGGP SVFLFPPKPK DTLMISRTPE
            VTCVVVDVSH EDPEVKFNWY 	VDGVEVHNAK TKPCEEQYGS TYRCVSVLTV LHQDWLNGKE
            YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM TKNQVSLTCL VKGFYPSDIA
            VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ QGNVFSCSVM HEALHNHYTQ
            KSLSLSPGKG GGGSGGGGSG GGGSGGGGSG GGGSGGGGSD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP CEEQYGSTYR
            CVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Disulfide birdge: 22-96, 44-236, 159-224, 271-347, 411-479, 508-765, 511-768, 543-603, 574-584, 649-707, 800-860, 831-841, 906-964)
  TYPE      Peptide
EFFICACY    Antineoplastic, PSMA antibody
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of prostate cancer
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
            CD3E [HSA:916] [KO:K06451]
///
ENTRY       D12122                      Drug
NAME        Molidustat (USAN/INN)
FORMULA     C13H14N8O2
EXACT_MASS  314.124
MOL_WEIGHT  314.3027
REMARK      Chemical structure group: DG03157
            Product (DG03157): D11273<JP>
EFFICACY    Anti-anemic, Hypoxia inducible factor-prolyl hydroxylase (HIF-PH) inhibitor
COMMENT     Management of anemia associated with chronic kidney disease in cats
TARGET      EGLN (HPH) [HSA:54583 112398 112399] [KO:K09592]
DBLINKS     CAS: 1154028-82-6
            PDB-CCD: QEQ
ATOM        23
            1   C8y C    17.7389  -18.2297
            2   N5x N    17.7389  -19.6320
            3   C8x C    19.0010  -20.3332
            4   N5x N    20.1929  -19.6320
            5   C8y C    20.1929  -18.2297
            6   C8x C    19.0010  -17.5286
            7   N1y N    21.4550  -17.5286
            8   C1x C    22.6469  -18.2297
            9   C1x C    23.8389  -17.5286
            10  O2x O    23.8389  -16.1263
            11  C1x C    22.6469  -15.4251
            12  C1x C    21.4550  -16.1263
            13  N4y N    16.5470  -17.5286
            14  C8y C    16.5470  -16.1263
            15  C8y C    15.2148  -15.7056
            16  C8x C    14.3734  -16.8274
            17  N5x N    15.2148  -17.9493
            18  N4y N    14.7941  -14.3734
            19  C8x C    15.6355  -13.2516
            20  C8x C    14.8642  -12.1297
            21  N5x N    13.5320  -12.5504
            22  N5x N    13.4619  -13.9527
            23  O1a O    17.6707  -15.3026
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   13  17 1
            20   15  18 1
            21   18  19 1
            22   20  21 1
            23   21  22 2
            24   18  22 1
            25   19  20 2
            26   14  23 1
///
ENTRY       D12123                      Drug
NAME        Elinzanetant (USAN/INN)
FORMULA     C33H35F7N4O3
EXACT_MASS  668.2597
MOL_WEIGHT  668.6448
EFFICACY    Neurokinin receptor antagonist
COMMENT     Treatment of hot flashes and the vasomotor symptoms of menopause
TARGET      TACR1 (NK1R) [HSA:6869] [KO:K04222]
            TACR3 (NK3R) [HSA:6870] [KO:K04224]
DBLINKS     CAS: 929046-33-3
ATOM        47
            1   C8y C    21.7700  -15.1900
            2   C8x C    21.7700  -16.5900
            3   C8y C    20.5800  -17.2900
            4   C8x C    19.3200  -16.5900
            5   C8y C    19.3200  -15.1900
            6   C8x C    20.5800  -14.4900
            7   C1d C    18.1300  -14.4900
            8   C5a C    16.9400  -15.1900
            9   N1c N    15.7500  -14.4900
            10  O5a O    16.9400  -16.5900
            11  C8y C    14.5600  -15.1900
            12  C8x C    14.5600  -16.5900
            13  N5x N    13.3000  -17.2900
            14  C8y C    12.1100  -16.5900
            15  C8x C    12.1100  -15.1900
            16  C8y C    13.3000  -14.4900
            17  N1y N    10.9200  -17.2900
            18  C1y C    10.9200  -18.6900
            19  C1x C     9.6600  -19.3900
            20  N1y N     8.4700  -18.6900
            21  C1y C     8.4700  -17.2900
            22  C1x C     9.6600  -16.5900
            23  C1x C     7.2800  -19.3900
            24  C1x C     6.0200  -18.6900
            25  O2x O     6.0200  -17.2900
            26  C1x C     7.2800  -16.5900
            27  C8y C    13.3000  -13.0900
            28  C8y C    12.1100  -12.3900
            29  C8x C    12.1100  -10.9900
            30  C8y C    13.3000  -10.2900
            31  C8x C    14.5600  -10.9900
            32  C8x C    14.5600  -12.3900
            33  X   F    13.3000   -8.8900
            34  C1a C    10.9200  -13.0900
            35  C1a C    15.7500  -13.0900
            36  C1a C    19.1100  -13.5100
            37  C1a C    17.4300  -13.3000
            38  C1d C    20.5800  -18.6900
            39  C1d C    22.9600  -14.4900
            40  X   F    19.1800  -18.6900
            41  X   F    21.9800  -18.6900
            42  X   F    20.5800  -20.0900
            43  X   F    24.2200  -13.7900
            44  X   F    22.2600  -13.3000
            45  X   F    23.6600  -15.6800
            46  C1b C    12.1100  -19.3900
            47  O1a O    13.3000  -18.6900
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   16  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   27  32 1
            37   30  33 1
            38   28  34 1
            39    9  35 1
            40    7  36 1
            41    7  37 1
            42    3  38 1
            43    1  39 1
            44   38  40 1
            45   38  41 1
            46   38  42 1
            47   39  43 1
            48   39  44 1
            49   39  45 1
            50   18  46 1 #Down
            51   46  47 1
///
ENTRY       D12124                      Drug
NAME        Lilotomab (USAN/INN)
FORMULA     C6442H9862N1696O2028S54
EXACT_MASS  145156.5627
MOL_WEIGHT  145246.8901
SEQUENCE    (Heavy chain)
            EIQLQQSGPE LVKPGASVKV SCKASGYSFT DYNMYWVKQS HGKSLEWIGY IDPYNGDTTY
            NQKFKGKATL TVDKSSSTAF IHLNSLTSED SAVYYCARSP YGHYAMDYWG QGTSVTVSSA
            KTTPPSVYPL APGSAAQTNS MVTLGCLVKG YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL
            YTLSSSVTVP SSTWPSETVT CNVAHPASST KVDKKIVPRD CGCKPCICTV PEVSSVFIFP
            PKPKDVLTIT LTPKVTCVVV DISKDDPEVQ FSWFVDDVEV HTAQTQPREE QFNSTFRSVS
            ELPIMHQDWL NGKEFKCRVN SAAFPAPIEK TISKTKGRPK APQVYTIPPP KEQMAKDKVS
            LTCMITDFFP EDITVEWQWN GQPAENYKNT QPIMDTDGSY FVYSKLNVQK SNWEAGNTFT
            	CSVLHEGLHN HHTEKSLSHS PGK
            (Light chain)
            DIVMTQSHKL LSTSVGDRVS ITCKASQDVS TAVDWYQQKP GQSPKLLINW ASTRHTGVPD
            RFTGSGSGTD YTLTISSMQA EDLALYYCRQ HYSTPFTFGS GTKLEIKRAD AAPTVSIFPP
            SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DGSERQNGVL NSWTDQDSKD STYSMSSTLT
            LTKDEYERHN SYTCEATHKT STSPIVKSFN RNEC
            (Disulfide bridge: H22-H96, H146-H201, H221-L214, H223-H'223, H226-H'226, H228-H'228, H257-H317, H363-H421, H'22-H'96, H'146-H'201, H'221-L'214, H'257-H'317, H'363-H'421, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      CD37 [HSA:951] [KO:K06475]
DBLINKS     CAS: 1453362-55-4
///
ENTRY       D12125                      Drug
NAME        Lutetium (177Lu) lilotomab satetraxetan (USAN/INN)
FORMULA     C6442H9862N1696O2028S54.(C24H31LuN5O8S)n
EFFICACY    Antineoplastic, Radioactive agent
COMMENT     Radiotherapy for cancer
TARGET      CD37 [HSA:951] [KO:K06475]
DBLINKS     CAS: 1453362-90-7
///
ENTRY       D12126                      Drug
NAME        Bersacapavir (USAN/INN)
FORMULA     C16H14F4N4O3S
EXACT_MASS  418.0723
MOL_WEIGHT  418.366
EFFICACY    Antiviral, HVB capsid assembly modulator
COMMENT     Treatment of hepatitis B virus (HBV) infection
TARGET      HBV capsid protein [KO:K23129]
DBLINKS     CAS: 1638266-40-6
ATOM        28
            1   C8x C    17.5700  -14.0000
            2   C8y C    17.5700  -15.4000
            3   C8x C    18.7600  -16.1000
            4   C8x C    20.0200  -15.4000
            5   C8y C    20.0200  -14.0000
            6   C8y C    18.7600  -13.3000
            7   C3b C    18.7600  -11.9000
            8   X   F    21.2100  -13.3000
            9   N1b N    16.3800  -16.1000
            10  C5a C    15.1900  -15.4000
            11  C8y C    14.0000  -16.1000
            12  O5a O    15.1900  -14.0000
            13  N3a N    18.7600  -10.5000
            14  N4y N    12.6700  -15.7500
            15  C8x C    11.9000  -16.8700
            16  C8y C    12.7400  -17.9200
            17  C8x C    14.0000  -17.5000
            18  C1a C    12.1800  -14.4200
            19  S4a S    12.3900  -19.2500
            20  O3c O    10.9900  -18.9000
            21  O3c O    13.7200  -19.6000
            22  N1b N    11.9700  -20.6500
            23  C1d C     9.5900  -20.6500
            24  C1c C    10.7800  -21.3500
            25  C1a C    10.7800  -22.7500
            26  X   F     8.3776  -19.9500
            27  X   F     8.8900  -21.8624
            28  X   F     9.5900  -19.2500
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     5   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    7  13 3
            14   11  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 2
            19   14  18 1
            20   16  19 1
            21   19  20 2
            22   19  21 2
            23   19  22 1
            24   23  24 1
            25   24  22 1
            26   24  25 1 #Up
            27   23  26 1
            28   23  27 1
            29   23  28 1
///
ENTRY       D12127                      Drug
NAME        Aviptadil (USAN)
FORMULA     C147H238N44O42S
EXACT_MASS  3323.7561
MOL_WEIGHT  3325.7972
SEQUENCE    HSDAVFTDNY TRLRKQMAVK KYLNSILN
  TYPE      Peptide
EFFICACY    Vasoconstrictor
COMMENT     Treatment of patients with respiratory failure associated with critical coronavirus disease 2019 (COVID-19)
            Vasoactive intestinal peptide
DBLINKS     CAS: 40077-57-4
///
ENTRY       D12128                      Drug
NAME        Balixafortide (USAN/INN)
FORMULA     C84H118N24O21S2
EXACT_MASS  1862.8345
MOL_WEIGHT  1864.1139
SEQUENCE    ACSAPXRYCY QKPPYH
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator
TARGET      CXCR4 (CD184) [HSA:7852] [KO:K04189]
DBLINKS     CAS: 1051366-32-5
///
ENTRY       D12129                      Drug
NAME        COVID-19 vaccine (Ad26.COV2-S [recombinant]);
            Janssen COVID-19 vaccine;
            Ad26.COV2.S;
            Covid-19 vaccine Janssen (TN);
            Jcovden (TN)
CLASS       Antiviral
             DG03172  COVID-19 vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BX03
            Product: D12129<JP/US>
EFFICACY    Active immunization (SARS-CoV-2)
  DISEASE   Prevention of COVID-19 [DS:H02398]
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
INTERACTION  
///
ENTRY       D12130            Mixture   Drug
NAME        Drospirenone, ethinyl estradiol and levomefolate calcium;
            Beyaz (TN);
            Safyral (TN);
            Tydemy (TN)
COMPONENT   Drospirenone [DR:D03917], Ethinyl estradiol [DR:D00554], Levomefolate calcium [DR:D09354]
CLASS       Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D12130<US>
EFFICACY    Contraceptive, Menstruation disorder agent
COMMENT     Drospirenone is a substrate of CYP3A4.
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION  
///
ENTRY       D12131            Mixture   Drug
NAME        Calcium oxybate, magnesium oxybate, potassium oxybate and sodium oxybate;
            Xywav (TN)
COMPONENT   Calcium oxybate [CPD:C22376], Potassium oxybate [CPD:C22377], Magnesium oxybate [CPD:C22378], Sodium oxybate [DR:D05866]
REMARK      Product: D12131<US>
EFFICACY    Central nervous system depressant
  DISEASE   Narcolepsy [DS:H01293]
///
ENTRY       D12132                      Drug
NAME        Piflufolastat F-18 (USAN);
            Pylarify (TN)
FORMULA     C18H23FN4O8
EXACT_MASS  441.1525
MOL_WEIGHT  442.3956
REMARK      Product: D12132<US>
EFFICACY    Diagnostic (prostate cancer)
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     CAS: 1207181-29-0
ATOM        31
            1   C1c C    19.2500  -18.9700
            2   C1b C    18.0600  -19.6700
            3   N1b N    20.4400  -19.6700
            4   C5a C    21.7000  -18.9700
            5   N1b N    22.8900  -19.6700
            6   O5a O    21.7000  -17.5700
            7   C1c C    24.0800  -18.9700
            8   C1b C    25.2700  -19.6700
            9   C1b C    26.4600  -18.9700
            10  C6a C    24.0800  -17.5700
            11  O6a O    25.2700  -16.8700
            12  C6a C    27.6500  -19.6700
            13  O6a O    28.8400  -18.9700
            14  O6a O    27.6500  -21.0700
            15  O6a O    22.8900  -16.8700
            16  C6a C    19.2500  -17.5700
            17  O6a O    20.4400  -16.8700
            18  O6a O    18.0600  -16.8700
            19  C1b C    16.8700  -18.9700
            20  C1b C    15.6800  -19.6700
            21  C1b C    14.4900  -18.9700
            22  N1b N    13.3000  -19.6700
            23  C5a C    12.1100  -18.9700
            24  C8y C    10.9200  -19.6700
            25  O5a O    12.1100  -17.5700
            26  C8x C     9.7300  -18.9700
            27  C8x C     8.4700  -19.6700
            28  C8y C     8.4700  -21.0700
            29  N5x N     9.6600  -21.7700
            30  C8x C    10.9200  -21.0700
            31  X   F     7.2800  -21.7700
BOND        31
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     7   5 1
            7     7   8 1
            8     8   9 1
            9     7  10 1 #Up
            10   10  11 1
            11    9  12 1
            12   12  13 1
            13   12  14 2
            14   10  15 2
            15    1  16 1 #Down
            16   16  17 2
            17   16  18 1
            18   19   2 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   24  30 1
            31   28  31 1
///
ENTRY       D12133            Mixture   Drug
NAME        Loteprednol etabonate and tobramycin;
            Zylet (TN)
COMPONENT   Loteprednol etabonate [DR:D01689], Tobramycin [DR:D00063]
REMARK      Product: D12133<US>
EFFICACY    Anti-infective (topical)
  DISEASE   Bacterial conjunctivitis [DS:H01366]
DBLINKS     CAS: 863983-05-5
///
ENTRY       D12134            Mixture   Drug
NAME        Neomycin, polymyxin B sulfate, bacitracin zinc and hydrocortisone;
            Neo polycin hc (TN)
COMPONENT   Neomycin sulfate [DR:D01618], Polymyxin B sulfate [DR:D01066], Bacitracin zinc [DR:D03048], (Hydrocortisone [DR:D00088] | Hydrocortisone acetate [DR:D00165])
REMARK      Product: D12134<US>
EFFICACY    Anti-infective (topical)
///
ENTRY       D12135            Mixture   Drug
NAME        Neomycin sulfate, polymyxin B sulfate and gramicidin;
            Neosporin (TN)
COMPONENT   Neomycin sulfate [DR:D01618], Polymyxin B sulfate [DR:D01066], Gramicidin [DR:D04369]
REMARK      Product: D12135<US>
EFFICACY    Anti-infective (topical)
DBLINKS     CAS: 8025-76-1
///
ENTRY       D12136            Mixture   Drug
NAME        L-Lysine hydrochlroide and L-arginine hydrochloride;
            Lysakare (TN)
COMPONENT   Lysine hydrochloride [DR:D02279], Arginine hydrochloride [DR:D01126]
REMARK      Therapeutic category: 3259
            Product: D12136<JP>
EFFICACY    Reabsorption inhibitor
///
ENTRY       D12137            Mixture   Drug
NAME        Elagolix, estradiol and norethisterone;
            Oriahnn (TN)
COMPONENT   Elagolix sodium [DR:D09336], Ethinyl estradiol [DR:D00554], Norethindrone acetate [DR:D00953]
CLASS       Metabolizing enzyme substrate
             DG02918  CYP2C8 substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
             DG02924  UGT substrate
REMARK      Product: D12137<US>
EFFICACY    Anti-endometriosis
  DISEASE   Uterine leiomyoma [DS:H01640]
COMMENT     Elagolix is metabolized by CYP3A with some contribution from CYP2D6, CYP2C8 and uridine glucuronosyl transferases (UGTs).
METABOLISM  Enzyme: CYP3A [HSA:1576 1577 1551]; CYP2D6 [HSA:1565], CYP2C8 [HSA:1558], UGT [KO:K00699]
INTERACTION  
///
ENTRY       D12138            Mixture   Drug
NAME        Promethazine hydrochloride, phenylephrine hydrochloride and codeine phosphate;
            Phenergan vc w/ codeine (TN);
            Pherazine vc w/ codeine (TN);
            Prometh vc w/ codeine (TN)
COMPONENT   Promethazine hydrochloride [DR:D00480], Phenylephrine hydrochloride [DR:D00511], Codeine phosphate [DR:D02101]
REMARK      Product: D12138<US>
EFFICACY    Cold remedy
///
ENTRY       D12139                      Drug
NAME        Darovasertib (USAN)
FORMULA     C22H23F3N8O
EXACT_MASS  472.1947
MOL_WEIGHT  472.4662
EFFICACY    Antineoplastic
COMMENT     Treatment of metastatic uveal melanoma and other tumors harboring mutations in GNAQ orGNA11 that activate the PKC signaling pathway
DBLINKS     CAS: 1874276-76-2
ATOM        34
            1   C8x C     5.4600  -19.8100
            2   C8x C     5.4600  -18.4100
            3   N5x N     6.6500  -17.7100
            4   C8y C     7.9100  -18.4100
            5   C8y C     7.9100  -19.8100
            6   C8x C     6.6500  -20.5100
            7   C8y C     9.1000  -17.7100
            8   C8x C     9.1000  -16.3100
            9   N5x N    10.3600  -15.6100
            10  C8y C    11.5500  -16.3100
            11  C8y C    11.5500  -17.7100
            12  N5x N    10.3600  -18.4100
            13  N1a N    12.7400  -15.6100
            14  C5a C    12.7400  -18.4100
            15  N1b N    13.9300  -17.7100
            16  O5a O    12.7400  -19.8100
            17  C8y C    15.1200  -18.4100
            18  C8y C    16.3100  -17.7100
            19  C8x C    17.5700  -18.4100
            20  C8x C    17.5700  -19.8100
            21  C8x C    16.3800  -20.5100
            22  N5x N    15.1200  -19.8100
            23  N1y N    16.3100  -16.3100
            24  C1x C    15.1200  -15.6100
            25  C1x C    15.1200  -14.2100
            26  C1z C    16.3100  -13.5100
            27  C1x C    17.5700  -14.2100
            28  C1x C    17.5700  -15.6100
            29  N1a N    15.6100  -12.3200
            30  C1a C    17.0100  -12.3200
            31  C1d C     9.1000  -20.5100
            32  X   F    10.3600  -21.2100
            33  X   F     8.4000  -21.7000
            34  X   F     9.8000  -19.3200
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   11  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 1
            33   26  30 1
            34    5  31 1
            35   31  32 1
            36   31  33 1
            37   31  34 1
///
ENTRY       D12140                      Drug
NAME        Navocaftor (USAN/INN)
FORMULA     C15H11F3N4O5S
EXACT_MASS  416.0402
MOL_WEIGHT  416.3318
EFFICACY    CFTR modulator
TARGET      CFTR (ABCC7) [HSA:1080] [KO:K05031]
DBLINKS     CAS: 2159103-66-7
ATOM        28
            1   C8x C     8.6800  -15.1900
            2   C8y C     8.6800  -16.5900
            3   C8x C     9.8924  -17.2900
            4   C8x C    11.1049  -16.5900
            5   C8y C    11.1049  -15.1900
            6   C8x C     9.8924  -14.4900
            7   S4a S    12.3360  -14.4790
            8   C8y C    13.5412  -15.1747
            9   C8x C    13.5416  -16.5896
            10  C8y C    14.7542  -17.2893
            11  C8y C    15.9665  -16.5889
            12  N5x N    15.9660  -15.1739
            13  C8x C    14.7534  -14.4743
            14  O2a O     7.4676  -17.2900
            15  C1d C     6.2721  -16.5996
            16  X   F     5.0596  -15.8996
            17  X   F     6.9721  -15.3872
            18  X   F     5.5721  -17.8120
            19  O3c O    11.6360  -13.2665
            20  O3c O    13.0360  -13.2665
            21  N1a N    14.7546  -18.6899
            22  C8y C    17.1747  -17.2860
            23  N5x N    17.1275  -18.6898
            24  N5x N    18.4445  -19.1678
            25  C8y C    19.3061  -18.0629
            26  O2x O    18.5215  -16.9020
            27  C1b C    20.7191  -18.0409
            28  O1a O    21.4466  -19.2567
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17   15  16 1
            18   15  17 1
            19   15  18 1
            20    7  19 2
            21    7  20 2
            22   10  21 1
            23   11  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   25  27 1
            30   27  28 1
///
ENTRY       D12141                      Drug
NAME        Emerfetamab (USAN)
FORMULA     C4707H7205N1271O1483S39
EXACT_MASS  106510.6556
MOL_WEIGHT  106576.7335
SEQUENCE    QVQLVQSGAE VKKPGESVKV SCKASGYTFT NYGMNWVKQA PGQCLEWMGW INTYTGEPTY
            ADKFQGRVTM TTDTSTSTAY MEIRNLGGDD TAVYYCARWS WSDGYYVYFD YWGQGTSVTV
            SSGGGGSGGG GSGGGGSDIV MTQSPDSLTV SLGERTTINC KSSQSVLDSS TNKNSLAWYQ
            QKPGQPPKLL LSWASTRESG IPDRFSGSGS GTDFTLTIDS PQPEDSATYY CQQSAHFPIT
            FGCGTRLEIK SGGGGSEVQL VESGGGLVQP GGSLKLSCAA SGFTFNKYAM NWVRQAPGKG
            LEWVARIRSK YNNYATYYAD SVKDRFTISR DDSKNTAYLQ MNNLKTEDTA VYYCVRHGNF
            GNSYISYWAY WGQGTLVTVS SGGGGSGGGG SGGGGSQTVV TQEPSLTVSP GGTVTLTCGS
            STGAVTSGNY PNWVQQKPGQ APRGLIGGTK FLAPGTPARF SGSLLGGKAA LTLSGVQPED
            EAEYYCVLWY SNRWVFGGGT KLTVLGGGGD KTHTCPPCPA PELLGGPSVF LFPPKPKDTL
            MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP CEEQYGSTYR CVSVLTVLHQ
            DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN QVSLTCLVKG
            FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN VFSCSVMHEA
            LHNHYTQKSL SLSPGKGGGG SGGGGSGGGG SGGGGSGGGG SGGGGSDKTH TCPPCPAPEL
            LGGPSVFLFP PKPKDTLMIS RTPEVTCVVV DVSHEDPEVK FNWYVDGVEV HNAKTKPCEE
            QYGSTYRCVS VLTVLHQDWL NGKEYKCKVS NKALPAPIEK TISKAKGQPR EPQVYTLPPS
            REEMTKNQVS LTCLVKGFYP SDIAVEWESN GQPENNYKTT PPVLDSDGSF FLYSKLTVDK
            SRWQQGNVFS CSVMHEALHN HYTQKSLSLS PGK
            (Disulfide bridge: 22-96, 44-243, 160-231, 278-354, 418-486, 515-772, 518-775, 550-610, 581-591, 656-714, 807-867, 838-848, 913-971)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD33 antibody
COMMENT     Monoclonal antibody
            Treatment of patients with acute myeloid leukemia
TARGET      CD33 (SIGLEC3) [HSA:945] [KO:K06473]
DBLINKS     CAS: 2250261-27-7
///
ENTRY       D12142            Mixture   Drug
NAME        Casirivimab and imdevimab;
            Casirivimab (genetical recombination) and imdevimab (genetical recombination);
            Regen-cov (TN);
            Ronapreve (TN)
COMPONENT   Casirivimab [DR:D11938], Imdevimab [DR:D11939]
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Therapeutic category: 6250
            Product: D12142<JP>
EFFICACY    Antiviral
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
///
ENTRY       D12143                      Drug
NAME        Pimivalimab (USAN)
FORMULA     C6400H9844N1684O2020S48
EXACT_MASS  144146.5932
MOL_WEIGHT  144235.8322
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFP SYYMHWVRQA PGQGLEWMGI INPEGGSTAY
            AQKFQGRVTM TRDTSTSTVY MELSSLRSED TAVYYCARGG TYYDYTYWGQ GTLVTVSSAS
            	TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLG
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCRASQSIS SWLAWYQQKP GKAPKLLIYE ASSLESGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQQ YNSFPPTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H132-H214, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-H'214, H'145-H'201, H'259-H'319, H'365-H'423, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-L1 antibody
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
DBLINKS     CAS: 2293951-22-9
///
ENTRY       D12144                      Drug
NAME        Orilanolimab (USAN/INN)
FORMULA     C6288H9876N1696O2016S42
EXACT_MASS  142747.0684
MOL_WEIGHT  142834.5806
SEQUENCE    (Heavy chain)
            QVQLVQSGAE LKKPGASVKL SCKASGYTFT SYGISWVKQA TGQGLEWIGE IYPRSGNTYY
            NEKFKGRATL TADKSTSTAY MELRSLRSED SAVYFCARST TVRPPGIWGT GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASDHIN NWLAWYQQKP GQAPRLLISG ATSLETGVPS
            RFSGSGTGKD YTLTISSLQP EDFATYYCQQ YWSTPYTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H132-L214, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-L'214, H'145-H'201, H'259-H'319, H'365-H'423, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     Monoclonal antibody
            Treatment of IgG-mediated autoimmune disorders
TARGET      FCGRT [HSA:2217] [KO:K24019]
DBLINKS     CAS: 2066544-85-0
///
ENTRY       D12145                      Drug
NAME        Amcenestrant (JAN/USAN/INN)
FORMULA     C31H30Cl2FNO3
EXACT_MASS  553.1587
MOL_WEIGHT  554.4792
EFFICACY    Antineoplastic, Selective estrogen receptor downregulator
COMMENT     Selective estrogen receptor downregulator (SERD)
            Treatment of breast cancer
TARGET      NR3A1 (ESR1) [HSA:2099] [KO:K08550]
DBLINKS     CAS: 2114339-57-8
            PDB-CCD: L5B
ATOM        38
            1   C2y C     9.3100  -14.4200
            2   C8y C     8.1900  -15.3300
            3   C8y C     6.8600  -14.9800
            4   C1x C     6.2300  -13.7200
            5   C2y C     9.3100  -13.0200
            6   C1x C     6.8600  -12.4600
            7   C1x C     8.1900  -12.1800
            8   C8y C    10.5700  -15.0500
            9   C8y C    10.5700  -12.3900
            10  C8x C    10.5700  -16.4500
            11  C8x C    11.8300  -17.1500
            12  C8y C    13.0200  -16.3800
            13  C8x C    13.0200  -14.9800
            14  C8x C    11.7600  -14.2800
            15  C8x C    11.7600  -13.0900
            16  C8x C    13.0200  -12.3900
            17  C8y C    13.0200  -10.9900
            18  C8x C    11.7600  -10.2900
            19  C8y C    10.5700  -10.9900
            20  X   Cl    9.3100  -10.3600
            21  X   Cl   14.2100  -10.2900
            22  O2a O    14.2800  -17.0800
            23  C1y C    15.4700  -16.3100
            24  C1x C    16.5900  -17.1500
            25  N1y N    17.7100  -16.3800
            26  C1x C    17.3600  -14.9800
            27  C1x C    15.8900  -14.9800
            28  C1b C    18.9000  -17.0800
            29  C1b C    20.0900  -16.3800
            30  C1b C    21.2800  -17.0800
            31  X   F    22.4700  -16.3800
            32  C8x C     5.8800  -15.9600
            33  C8y C     6.2300  -17.3600
            34  C8x C     7.5600  -17.7100
            35  C8x C     8.5400  -16.6600
            36  C6a C     5.2500  -18.3400
            37  O6a O     3.9200  -17.9900
            38  O6a O     5.6000  -19.6700
BOND        42
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     5   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    8  14 1
            16    9  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21    9  19 1
            22   19  20 1
            23   17  21 1
            24   12  22 1
            25   23  22 1 #Up
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   23  27 1
            31   28  25 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35    3  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39    2  35 2
            40   33  36 1
            41   36  37 1
            42   36  38 2
///
ENTRY       D12146                      Drug
NAME        Darigabat (USAN)
FORMULA     C22H21FN4O3S
EXACT_MASS  440.1318
MOL_WEIGHT  440.4905
EFFICACY    Antiepileptic, GABA-A receptor allosteric modulator
COMMENT     Treatment of epilepsy
TARGET      GABR [HSA:2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 55879] [KO:K05175 K05181 K05184 K05185 K05186 K05189 K05192]
DBLINKS     CAS: 1614245-70-3
ATOM        31
            1   N5x N    13.8600  -12.6700
            2   C8x C    13.8600  -14.0700
            3   C8y C    15.0724  -14.7700
            4   C8y C    16.2849  -14.0700
            5   C8y C    16.2849  -12.6700
            6   N5x N    15.0724  -11.9700
            7   N5x N    17.6164  -14.5026
            8   C8x C    18.4393  -13.3700
            9   N4y N    17.6164  -12.2374
            10  C1b C    18.0475  -10.9106
            11  C1a C    19.4269  -10.6174
            12  C8y C    15.0724  -16.1698
            13  C8x C    13.8432  -16.8797
            14  C8y C    13.8434  -18.2797
            15  C8y C    15.0559  -18.9796
            16  C8x C    16.2851  -18.2697
            17  C8x C    16.2849  -16.8697
            18  C8y C    12.6477  -18.9702
            19  C8x C    11.4519  -18.2798
            20  C8x C    10.2395  -18.9798
            21  C8y C    10.2395  -20.3798
            22  C8x C    11.4352  -21.0702
            23  C8y C    12.6477  -20.3702
            24  X   F    15.0560  -20.3700
            25  O2a O    13.8766  -21.0799
            26  C1a C    13.8766  -22.4799
            27  S4a S     9.0169  -21.0859
            28  C1b C     7.8044  -21.7859
            29  C1a C     6.5593  -21.0669
            30  O3c O     8.3169  -19.8734
            31  O3c O     9.7169  -22.2983
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13    3  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   14  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   15  24 1
            28   23  25 1
            29   25  26 1
            30   21  27 1
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   27  31 2
///
ENTRY       D12148                      Drug
NAME        Dersimelagon phosphate (USAN);
            Dersimelagon phosphoric acid (JAN)
FORMULA     C36H45F4N3O5. H3PO4
EXACT_MASS  773.3064
MOL_WEIGHT  773.7484
REMARK      Chemical structure group: DG03164
EFFICACY    Melanocortin 1 receptor agonist
COMMENT     Prevention of phototoxicity in adults and adolescents with Erythropoietic protoporphyria (EPP) and X-linked protoporphyria (XLP)
TARGET      MC1R [HSA:4157] [KO:K04199]
DBLINKS     CAS: 2490660-87-0
ATOM        53
            1   N1y N    15.9120  -18.2952
            2   C1x C    15.9120  -19.6972
            3   C1x C    17.1037  -20.3981
            4   C1y C    18.3654  -19.6972
            5   C1x C    18.3654  -18.2952
            6   C1x C    17.1037  -17.5943
            7   C6a C    19.5571  -20.3981
            8   O6a O    20.7487  -19.6972
            9   O6a O    19.5571  -21.8000
            10  C8y C    14.7204  -17.5943
            11  C8y C    14.7204  -16.1923
            12  C8x C    13.4586  -15.4914
            13  C8x C    12.2670  -16.1923
            14  C8y C    12.2670  -17.5943
            15  C8x C    13.4586  -18.2952
            16  C1d C    11.0754  -18.2952
            17  X   F     9.8136  -18.9962
            18  X   F    10.3744  -17.1036
            19  X   F    11.7763  -19.4869
            20  C1y C    15.9120  -15.4914
            21  C1x C    17.3140  -15.4914
            22  N1y N    17.8046  -14.2296
            23  C1x C    16.6831  -13.3885
            24  C1y C    15.5615  -14.1595
            25  C5a C    18.9963  -13.5286
            26  C1z C    20.1879  -14.2296
            27  C1x C    20.6085  -15.5615
            28  N1y N    22.0104  -15.5615
            29  C1x C    22.4310  -14.2997
            30  C1y C    21.3095  -13.4586
            31  C1y C    22.7815  -16.7531
            32  C1x C    22.2908  -18.0849
            33  C1x C    23.4825  -18.9261
            34  C1x C    24.6040  -18.0849
            35  C1x C    24.1834  -16.7531
            36  C8x C    22.5011  -11.2856
            37  C8y C    22.5011  -12.7576
            38  C8x C    23.6928  -13.4586
            39  C8x C    24.9545  -12.7576
            40  C8y C    24.9545  -11.2856
            41  C8x C    23.6928  -10.5846
            42  O2a O    26.1461  -10.5846
            43  C1a C    27.4079  -11.2856
            44  X   F    19.0664  -15.0708
            45  O5a O    18.9963  -12.1267
            46  C1b C    14.3699  -13.4586
            47  O2a O    13.1783  -14.1595
            48  C1a C    11.9866  -13.4586
            49  P1b P    29.2600  -20.4400
            50  O1c O    27.8600  -20.4400
            51  O1c O    30.6600  -20.4400
            52  O1c O    29.2600  -21.8400
            53  O1c O    29.2600  -19.0400
BOND        57
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   14  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
            21   20  11 1 #Down
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   20  24 1
            27   26  25 1 #Up
            28   25  22 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   26  30 1
            34   28  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   31  35 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   39  40 1
            44   40  41 2
            45   36  41 1
            46   30  37 1 #Down
            47   40  42 1
            48   42  43 1
            49   26  44 1 #Down
            50   25  45 2
            51   24  46 1 #Up
            52   46  47 1
            53   47  48 1
            54   49  50 1
            55   49  51 1
            56   49  52 1
            57   49  53 2
///
ENTRY       D12149                      Drug
NAME        Plasminogen;
            Glu-plasminogen;
            Plasminogen, human-tvmh;
            Ryplazim (TN)
EFFICACY    Enzyme replacement (plasminogen)
  DISEASE   Plasminogen deficiency type 1 [DS:H01206]
TARGET      PLG [HSA:5340] [KO:K01315]
DBLINKS     CAS: 9001-91-6
///
ENTRY       D12150                      Drug
NAME        Elivaldogene autotemcel (USAN/INN);
            Skysona (TN)
EFFICACY    Methabolic disease therapeutic agent (perosisomal disease)
COMMENT     Cellular therapy product
            Treatment of cerebral adrenoleukodystrophy
TARGET      ABCD1 (ALDP) [HSA:215] [KO:K05675]
///
ENTRY       D12151                      Drug
NAME        Ianalumab (USAN/INN)
FORMULA     C6606H10224N1740O2098S40
EXACT_MASS  148777.5656
MOL_WEIGHT  148868.862
SEQUENCE    (Heavy chain)
            XVQLQQSGPG LVKPSQTLSL TCAISGDSVS SNSAAWGWIR QSPGRGLEWL GRIYYRSKWY
            NSYAVSVKSR ITINPDTSKN QFSLQLNSVT PEDTAVYYCA RYDWVPKIGV FDSWGQGTLV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCDKT HTCPPCPAPE
            LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTLPP
            SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVMHEALH NHYTQKSLSL SPG
            (Light chain)
            DIVLTQSPAT LSLSPGERAT LSCRASQFIS SSYLSWYQQK PGQAPRLLIY GSSSRATGVP
            ARFSGSGSGT DFTLTISSLE PEDFAVYYCQ QLYSSPMTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H99, H227-L215, H151-H207, H233-H'233, H236-H'236, H268-H328, H374-H432, H'22-H'99, H'227-L'215, H'151-H'207, H'268-H'328, H'374-H'432, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Monoclonal antibody
            Treatment of autoimmune diseases and cancer immunotherapy
TARGET      TNFRSF13C (BAFF-R, CD268) [HSA:115650] [KO:K05151]
DBLINKS     CAS: 1929549-92-7
///
ENTRY       D12152                      Drug
NAME        Eluvixtamab (USAN)
FORMULA     C2396H3620N658O764S15
EXACT_MASS  54314.0451
MOL_WEIGHT  54347.3052
SEQUENCE    QVQLVQSGAE VKKPGESVKV SCKASGYTFT NYGMNWVKQA PGQGLEWMGW NTYTGEPTY
            ADKFQGRVTM TTDTSTSTAY MEIRNLGGDD TAVYYCARWS WSDGYYVYFD YWGQGTSVTV
            SSGGGGSGGG GSGGGGSDIV MTQSPDSLTV SLGERTTINC KSSQSVLDSS TNKNSLAWYQ
            QKPGQPPKLL LSWASTRESG IPDRFSGSGS GTDFTLTIDS PQPEDSATYY CQQSAHFPIT
            FGQGTRLEIK SGGGGSEVQL VESGGGLVQP GGSLKLSCAA SGFTFNKYAM NWVRQAPGKG
            LEWVARIRSK YNNYATYYAD SVKDRFTISR DDSKNTAYLQ MNNLKTEDTA VYYCVRHGNF
            GNSYISYWAY WGQGTLVTVS SGGGGSGGGG SGGGGSQTVV TQEPSLTVSP GGTVTLTCGS
            STGAVTSGNY PNWVQQKPGQ APRGLIGGTK FLAPGTPARF SGSLLGGKAA LTLSGVQPED
            EAEYYCVLWY SNRWVFGGGT KLTVLHHHHH H
            (Disulfide bridge: 22-96, 160-231, 278-354, 418-486)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of acute myeloid leukemia (AML)
TARGET      CD33 (SIGLEC3) [HSA:945] [KO:K06473]
///
ENTRY       D12153                      Drug
NAME        Clesrovimab (USAN)
FORMULA     C6526H10118N1732O2039S40
EXACT_MASS  146655.0116
MOL_WEIGHT  146745.1461
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVRPGRSLRL SCTVSGFSFD DSAMSWVRQA PGKGLEWISF IKSKTYGGTK
            EYAASVKGRF TISRDDSKNI AYLQMNSLKT EDTAVYYCTR GAPYGGNSDY YYGLDVWGQG
            TTVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP
            APELLGGPSV FLFPPKPKDT LYITREPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRTSQDVR GALAWYQQKP GKAPKLLIFD ASSLETGVPS
            RFSGSGSGTV FTLTISSLQP EDFAAYYCQQ FLDFPFTFGQ GTRLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H98, H154-H210, H230-L214, H236-H'236, H239-H'239, H271-H331, H377-H435, H'22-H'98, H'154-H'210, H'230-L'214, H'271-H'331, H'377-H'435, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Prevention of respiratory syncytial virus (RSV) infection
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 2429913-18-6
///
ENTRY       D12154                      Drug
NAME        Mirzotamab (USAN/INN)
FORMULA     C6454H9874N1694O2020S42
EXACT_MASS  144773.0262
MOL_WEIGHT  144862.3252
SEQUENCE    (Heavy chain)
            EVQLQESGPG LVKPSETLSL TCAVTGYSIT SGYSWHWIRQ FPGNGLEWMG YIHSSGSTNY
            NPSLKSRISI SRDTSKNQFF LKLSSVTAAD TAVYYCAGYD DYFEYWGQGT TVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PEAAGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQNVG FNVAWYQQKP GKSPKALIYS ASYRYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFAEYFCQQ YNWYPFTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD276 antibody
COMMENT     Monoclonal antibody
TARGET      CD276 [HSA:80381] [KO:K06746]
DBLINKS     CAS: 2229859-11-2
///
ENTRY       D12155                      Drug
NAME        Mirzotamab clezutoclax (USAN/INN)
FORMULA     C6454H9874N1694O2020S42. (C83H105N12O25S2)2
EXACT_MASS  148240.3773
MOL_WEIGHT  148332.1596
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
DBLINKS     CAS: 2229859-12-3
///
ENTRY       D12156                      Drug
NAME        Ieramilimab (USAN/INN)
FORMULA     C6514H9974N1706O2056S44
EXACT_MASS  146401.6067
MOL_WEIGHT  146491.95
SEQUENCE    (Heavy chain)
            XVQLVQSGAE VKKPGASVKV SCKASGFTLT NYGMNWVRQA RGQRLEWIGW INTDTGEPTY
            ADDFKGRFVF SLDTSVSTAY LQISSLKAED TAVYYCARNP PYYYGTNNAE AMDYWGQGTT
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEFL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS
            RWQEGNVFSC SVMHEALHNH YTQKSLSLSL G
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCSSSQDIS NYLNWYLQKP GQSPQLLIYY TSTLHLGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQQ YYNLPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H139-L214, H152-H208, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'139-L'214, H'152-H'208, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody
TARGET      LAG3 (CD223) [HSA:3902] [KO:K06565]
DBLINKS     CAS: 2137049-37-5
///
ENTRY       D12157                      Drug
NAME        Felcisetrag (USAN/INN)
FORMULA     C25H37N5O3
EXACT_MASS  455.2896
MOL_WEIGHT  455.593
CLASS       Gastrointestinal agent
             DG01763  Propulsive
EFFICACY    Prokinetic, Serotonin receptor agonist
COMMENT     Treatment of gastrointestinal (GI) motility disorders
TARGET      HTR4 [HSA:3360] [KO:K04160]
INTERACTION  
DBLINKS     CAS: 916075-84-8
ATOM        33
            1   C7a C    25.3400  -15.1200
            2   O7a O    26.5524  -15.8200
            3   C1a C    27.7479  -15.1296
            4   N1y N    24.1276  -15.8200
            5   O6a O    25.3400  -13.7200
            6   C1x C    22.9321  -15.1296
            7   C1x C    21.7196  -15.8295
            8   C1y C    21.7194  -17.2295
            9   C1x C    22.9149  -17.9199
            10  C1x C    24.1274  -17.2200
            11  C1b C    20.4966  -17.9354
            12  N1y N    19.2877  -17.2374
            13  C1x C    19.2873  -15.8204
            14  C1x C    18.0747  -15.1207
            15  C1y C    16.8625  -15.8210
            16  C1x C    16.8628  -17.2380
            17  C1x C    18.0754  -17.9377
            18  C1b C    15.6551  -15.1242
            19  N1b N    14.4634  -15.8128
            20  C5a C    13.2739  -15.1264
            21  C8y C    12.0840  -15.8139
            22  O5a O    13.2734  -13.7203
            23  C8x C    10.8936  -15.1269
            24  C8x C     9.6813  -15.8272
            25  C8x C     9.6816  -17.2272
            26  C8y C    10.8721  -17.9142
            27  C8y C    12.0844  -17.2139
            28  N4x N    11.1635  -19.2835
            29  C8y C    12.5559  -19.4295
            30  N5x N    13.1250  -18.1504
            31  C1c C    13.2629  -20.6528
            32  C1a C    14.6300  -20.6521
            33  C1a C    12.5570  -21.8776
BOND        36
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     1   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    4  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 2
            33   27  30 1
            34   29  31 1
            35   31  32 1
            36   31  33 1
///
ENTRY       D12158                      Drug
NAME        Elsubrutinib (USAN/INN)
FORMULA     C17H19N3O2
EXACT_MASS  297.1477
MOL_WEIGHT  297.3517
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Autoimmune disease treatment, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of rheumatoid arthiritis and systemic lupus erythematosus
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1643570-24-4
ATOM        22
            1   C8y C    16.0300  -20.1600
            2   C8y C    16.0300  -21.5600
            3   C8y C    17.2424  -22.2600
            4   C8y C    18.4549  -21.5600
            5   C8x C    18.4549  -20.1600
            6   C8x C    17.2424  -19.4600
            7   C5a C    19.6860  -22.2710
            8   N1a N    20.8912  -21.5753
            9   O5a O    19.6857  -23.6599
            10  C8x C    14.9896  -22.4968
            11  C8x C    15.5590  -23.7758
            12  N4x N    16.9514  -23.6294
            13  C1y C    14.8176  -19.4600
            14  C1x C    14.8176  -18.0602
            15  N1y N    13.6051  -17.3602
            16  C1x C    12.3927  -18.0602
            17  C1x C    12.3927  -19.4600
            18  C1x C    13.6051  -20.1600
            19  C5a C    13.6051  -15.9602
            20  O5a O    14.7987  -15.2709
            21  C2b C    12.3738  -15.2492
            22  C2a C    11.1690  -15.9449
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    2  10 1
            11   10  11 2
            12   11  12 1
            13    3  12 1
            14   13   1 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   15  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 2
///
ENTRY       D12159                      Drug
NAME        Imifoplatin (USAN/INN)
FORMULA     Pt. P2O7. C6H14N2. 2H
EXACT_MASS  485.008
MOL_WEIGHT  485.232
CLASS       Antineoplastic
             DG01679  Platinum compound
EFFICACY    Antineoplastic, Cell growth inhibitor
COMMENT     Platinum compound
            DNA alkylator
TARGET      DNA
INTERACTION  
DBLINKS     CAS: 1339960-28-9
ATOM        18
            1   C1x C    13.7642  -15.5623
            2   C1x C    13.7642  -16.9572
            3   C1x C    14.9499  -17.6546
            4   C1y C    16.2053  -16.9572
            5   C1y C    16.2053  -15.5623
            6   C1x C    14.9499  -14.8648
            7   N1a N    17.5304  -17.3756
            8   N1a N    17.5304  -15.1438
            9   O1c O    20.7387  -17.4454 #-
            10  P1b P    22.1336  -17.4454
            11  O2c O    22.8310  -16.1900
            12  P1b P    22.0638  -15.0043
            13  O1c O    20.6689  -15.0043 #-
            14  O1c O    23.5285  -17.4454
            15  O1c O    22.0638  -13.6094
            16  O1c O    23.2718  -14.3069 #-
            17  O1c O    22.1336  -18.8403 #-
            18  Z   Pt   18.9253  -16.3295 #2+
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   10  14 2
            14   12  15 2
            15   12  16 1
            16   10  17 1
///
ENTRY       D12160                      Drug
NAME        Orelabrutinib (USAN/INN)
FORMULA     C26H25N3O3
EXACT_MASS  427.1896
MOL_WEIGHT  427.495
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Antineoplastic, Bruton's tyrosine kinase inhibitor
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1655504-04-3
ATOM        32
            1   C8x C    25.7600  -21.7700
            2   C8x C    25.7600  -23.1700
            3   C8x C    24.5700  -23.8700
            4   C8y C    23.3100  -23.1700
            5   C8x C    23.3100  -21.7700
            6   C8x C    24.5700  -21.0700
            7   O2a O    22.1200  -23.8700
            8   C8y C    20.9300  -23.1700
            9   C8x C    19.7400  -23.8700
            10  C8x C    18.4800  -23.1700
            11  C8y C    18.4800  -21.7700
            12  C8x C    19.6700  -21.0700
            13  C8x C    20.9300  -21.7700
            14  C8y C    17.2900  -21.0700
            15  N5x N    16.1000  -21.7700
            16  C8y C    14.8400  -21.0700
            17  C8x C    14.8400  -19.6700
            18  C8x C    16.0300  -18.9700
            19  C8y C    17.2900  -19.6700
            20  C5a C    18.4800  -18.9700
            21  O5a O    19.6700  -19.6700
            22  N1a N    18.4800  -17.5700
            23  C1y C    13.6500  -21.7700
            24  C1x C    13.6500  -23.1700
            25  C1x C    12.3900  -23.8700
            26  N1y N    11.2000  -23.1700
            27  C1x C    11.2000  -21.7700
            28  C1x C    12.3900  -21.0700
            29  C5a C    10.0100  -23.8700
            30  C2b C     8.8200  -23.1700
            31  C2a C     7.6300  -23.8700
            32  O5a O    10.0100  -25.2700
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   19  20 1
            23   20  21 2
            24   20  22 1
            25   16  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 1
            33   29  30 1
            34   30  31 2
            35   29  32 2
///
ENTRY       D12161                      Drug
NAME        Lenacapavir (USAN/INN)
FORMULA     C39H32ClF10N7O5S2
EXACT_MASS  967.1435
MOL_WEIGHT  968.2823
REMARK      ATC code: J05AX31
            Chemical structure group: DG03165
EFFICACY    Antiviral, HIV-1 capsid protein inhibitor
COMMENT     Treatment of HIV-1 infection
TARGET      HIV-1 capsid protein [KO:K25306]
DBLINKS     CAS: 2189684-44-2
            PDB-CCD: QNG
ATOM        64
            1   C8y C    24.0800  -13.0200
            2   C8x C    22.8900  -13.7200
            3   C8y C    22.8900  -15.1200
            4   C8x C    24.1500  -15.8200
            5   C8y C    25.3400  -15.1200
            6   C8x C    25.3400  -13.6500
            7   C1b C    21.7000  -15.8200
            8   C1c C    20.5100  -15.1900
            9   C8y C    19.2500  -15.8900
            10  N5x N    18.0600  -15.2600
            11  C8y C    16.8700  -15.9600
            12  C8x C    16.8700  -17.3600
            13  C8x C    18.0600  -17.9900
            14  C8y C    19.2500  -17.2900
            15  N1b N    20.4400  -13.7900
            16  C5a C    19.2500  -13.0900
            17  C1b C    19.2500  -11.7600
            18  O5a O    18.0600  -13.8600
            19  C3b C    15.6100  -15.2600
            20  C3b C    14.4200  -14.5600
            21  C1d C    13.1600  -13.8600
            22  S4a S    11.9700  -13.2300
            23  C1a C    13.9300  -12.6700
            24  C1a C    12.5300  -15.1200
            25  C1a C    10.7100  -12.5300
            26  O3c O    12.6700  -11.9700
            27  O3c O    11.2700  -14.4200
            28  C8y C    20.5100  -17.9200
            29  C8y C    20.5100  -19.3200
            30  C8y C    21.7700  -20.0200
            31  C8y C    22.9600  -19.3200
            32  C8x C    22.9600  -17.9200
            33  C8x C    21.7000  -17.2200
            34  X   Cl   24.1500  -20.0200
            35  N4y N    19.5300  -20.3000
            36  N5x N    20.0200  -21.5600
            37  C8y C    21.4900  -21.4200
            38  C1b C    18.2000  -20.0900
            39  C1d C    17.2200  -21.1400
            40  X   F    16.3100  -22.1200
            41  X   F    16.2400  -20.1600
            42  X   F    18.2000  -22.0500
            43  N1b N    22.4700  -22.4700
            44  S4a S    22.0500  -23.8000
            45  C1a C    21.3500  -24.9900
            46  O3c O    20.8600  -23.1700
            47  O3c O    23.2400  -24.5000
            48  X   F    26.6000  -15.7500
            49  X   F    24.0800  -11.6200
            50  N4y N    18.0600  -11.0600
            51  C8y C    18.0600   -9.6600
            52  C8y C    16.7300   -9.2400
            53  C8y C    15.8900  -10.3600
            54  N5x N    16.6600  -11.4800
            55  C1z C    18.9000   -8.5400
            56  C1y C    18.0600   -7.3500
            57  C1y C    16.7300   -7.8400
            58  X   F    20.3000   -8.5400
            59  X   F    19.5300   -9.8000
            60  C1x C    17.0100   -6.4400
            61  C1d C    14.4900  -10.3600
            62  X   F    13.0900  -10.3600
            63  X   F    14.4900   -8.9600
            64  X   F    14.4900  -11.7600
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16    8  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   11  19 1
            21   19  20 3
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   22  25 1
            27   22  26 2
            28   22  27 2
            29   14  28 1
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   28  33 2
            36   31  34 1
            37   29  35 1
            38   35  36 1
            39   36  37 2
            40   30  37 1
            41   35  38 1
            42   38  39 1
            43   39  40 1
            44   39  41 1
            45   39  42 1
            46   37  43 1
            47   43  44 1
            48   44  45 1
            49   44  46 2
            50   44  47 2
            51    5  48 1
            52    1  49 1
            53   17  50 1
            54   50  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   50  54 1
            59   51  55 1
            60   55  56 1
            61   56  57 1
            62   52  57 1
            63   55  58 1
            64   55  59 1
            65   56  60 1
            66   60  57 1
            67   53  61 1
            68   61  62 1
            69   61  63 1
            70   61  64 1
///
ENTRY       D12162                      Drug
NAME        Lenacapavir sodium (JAN/USAN);
            Sunlenca (TN)
FORMULA     C39H31ClF10N7O5S2. Na
EXACT_MASS  989.1255
MOL_WEIGHT  990.2641
REMARK      ATC code: J05AX31
            Chemical structure group: DG03165
EFFICACY    Antiviral, HIV-1 capsid protein inhibitor
COMMENT     Treatment of HIV-1 infection
TARGET      HIV-1 capsid protein [KO:K25306]
DBLINKS     CAS: 2283356-12-5
ATOM        65
            1   C8y C    24.1006  -13.5215
            2   C8x C    22.9096  -14.2221
            3   C8y C    22.9096  -15.6233
            4   C8x C    24.1706  -16.3239
            5   C8y C    25.3616  -15.6233
            6   C8x C    25.3616  -14.1521
            7   C1b C    21.7185  -16.3239
            8   C1c C    20.5275  -15.6934
            9   C8y C    19.2664  -16.3940
            10  N5x N    18.0754  -15.7635
            11  C8y C    16.8844  -16.4640
            12  C8x C    16.8844  -17.8652
            13  C8x C    18.0754  -18.4958
            14  C8y C    19.2664  -17.7952
            15  N1b N    20.4575  -14.2922
            16  C5a C    19.2664  -13.5916
            17  C1b C    19.2664  -12.2605
            18  O5a O    18.0754  -14.3623
            19  C3b C    15.6233  -15.7635
            20  C3b C    14.4323  -15.0629
            21  C1d C    13.1712  -14.3623
            22  S4a S    11.9802  -13.7317
            23  C1a C    13.9419  -13.1712
            24  C1a C    12.5407  -15.6233
            25  C1a C    10.7191  -13.0311
            26  O3c O    12.6808  -12.4706
            27  O3c O    11.2796  -14.9227
            28  C8y C    20.5275  -18.4257
            29  C8y C    20.5275  -19.8269
            30  C8y C    21.7886  -20.5275
            31  C8y C    22.9796  -19.8269
            32  C8x C    22.9796  -18.4257
            33  C8x C    21.7185  -17.7251
            34  X   Cl   24.1706  -20.5275
            35  N4y N    19.5467  -20.8078
            36  N5x N    20.0371  -22.0688
            37  C8y C    21.5084  -21.9287
            38  C1b C    18.2155  -20.5976
            39  C1d C    17.2347  -21.6485
            40  X   F    16.3239  -22.6293
            41  X   F    16.2539  -20.6676
            42  X   F    18.2155  -22.5593
            43  N1b N    22.4892  -22.9796 #-
            44  S4a S    22.0688  -24.3107
            45  C1a C    21.3682  -25.5018
            46  O3c O    20.8778  -23.6802
            47  O3c O    23.2598  -25.0113
            48  X   F    26.6227  -16.2539
            49  X   F    24.1006  -12.1203
            50  N4y N    18.0754  -11.5599
            51  C8y C    18.0754  -10.1587
            52  C8y C    16.7443   -9.7383
            53  C8y C    15.9036  -10.8593
            54  N5x N    16.6742  -11.9802
            55  C1z C    18.9161   -9.0377
            56  C1y C    18.0754   -7.8467
            57  C1y C    16.7443   -8.3371
            58  X   F    20.3173   -9.0377
            59  X   F    19.5467  -10.2988
            60  C1x C    17.0245   -6.9359
            61  C1d C    14.5024  -10.8593
            62  X   F    13.1012  -10.8593
            63  X   F    14.5024   -9.4581
            64  X   F    14.5024  -12.2605
            65  Z   Na   25.7600  -22.8900 #+
BOND        70
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 2
            16    8  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   11  19 1
            21   19  20 3
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   22  25 1
            27   22  26 2
            28   22  27 2
            29   14  28 1
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   28  33 2
            36   31  34 1
            37   29  35 1
            38   35  36 1
            39   36  37 2
            40   30  37 1
            41   35  38 1
            42   38  39 1
            43   39  40 1
            44   39  41 1
            45   39  42 1
            46   37  43 1
            47   43  44 1
            48   44  45 1
            49   44  46 2
            50   44  47 2
            51    5  48 1
            52    1  49 1
            53   17  50 1
            54   50  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   50  54 1
            59   51  55 1
            60   55  56 1
            61   56  57 1
            62   52  57 1
            63   55  58 1
            64   55  59 1
            65   56  60 1
            66   60  57 1
            67   53  61 1
            68   61  62 1
            69   61  63 1
            70   61  64 1
///
ENTRY       D12163                      Drug
NAME        Zalunfiban acetate (USAN)
FORMULA     C16H18N8O2S. C2H4O2
EXACT_MASS  446.1485
MOL_WEIGHT  446.4835
REMARK      Chemical structure group: DG03167
EFFICACY    Platelet aggregation inhibitor, Glycoprotein IIb/IIIa receptor antagonist
COMMENT     Treatment of ST segment elevated myocardial infarction
TARGET      ITGA2B/ITGB3 [HSA:3674 3690] [KO:K06476 K06493]
DBLINKS     CAS: 2376629-15-9
ATOM        31
            1   N4y N    20.5480  -15.0780
            2   C8y C    20.5480  -16.4806
            3   N5x N    21.7402  -17.1819
            4   C8y C    23.0025  -16.4806
            5   C8x C    23.0025  -15.0780
            6   C8y C    21.7402  -14.3767
            7   O5x O    21.7402  -12.9741
            8   N5x N    19.2155  -14.6572
            9   C8y C    18.3739  -15.7793
            10  S2x S    19.2155  -16.9013
            11  C8y C    16.9713  -15.7793
            12  C8x C    16.2701  -14.5871
            13  N5x N    14.8675  -14.5871
            14  C8x C    14.1662  -15.7793
            15  C8y C    14.8675  -16.9715
            16  C8x C    16.2701  -16.9715
            17  N1b N    14.1662  -18.1637
            18  C5a C    12.7636  -18.1637
            19  O5a O    12.0623  -16.9715
            20  C1b C    12.0623  -19.3559
            21  N1a N    10.6597  -19.3559
            22  N1y N    24.1947  -17.1819
            23  C1x C    24.1947  -18.5845
            24  C1x C    25.3869  -19.2858
            25  N1x N    26.6492  -18.5845
            26  C1x C    26.6492  -17.1819
            27  C1x C    25.3869  -16.4806
            28  C6a C    30.7300  -18.3400
            29  C1a C    31.9424  -19.0400
            30  O6a O    29.5176  -19.0400
            31  O6a O    30.7300  -16.9400
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 2
            22   18  20 1
            23   20  21 1
            24    4  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   28  29 1
            32   28  30 1
            33   28  31 2
///
ENTRY       D12164                      Drug
NAME        Sabatolimab (USAN/INN);
            Sabatolimab (genetical recombination) (JAN)
FORMULA     C6398H9886N1698O2032S48
EXACT_MASS  144552.9038
MOL_WEIGHT  144642.2308
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFT SYNMHWVRQA PGQGLEWMGD IYPGNGDTSY
            NQKFKGRVTI TADKSTSTVY MELSSLRSED TAVYYCARVG GAFPMDYWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLG
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCRASESVE YYGTSLMQWY QQKPGKAPKL LIYAASNVES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY FCQQSRKDPS TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H145-H201, H132-L218, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'145-H'201, H'132-L'218, H'259-H'319, H'365-H'423, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     Monoclonal antibody
TARGET      HAVCR2 (CD366) [HSA:84868] [KO:K20414]
DBLINKS     CAS: 2252262-24-9
///
ENTRY       D12165                      Drug
NAME        Ragifilimab (USAN/INN)
FORMULA     C6496H10086N1732O2033S46
EXACT_MASS  146358.6241
MOL_WEIGHT  146448.9646
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKGSGYTFT DYAMYWVRQA PGQGLEWIGV IRTYSGDVTY
            NQKFKDRATM TVDKSISTAY MELSRLRSDD TAVYYCAKSG TVRGFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV 	DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSREEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPG
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NSGNQKNYLT WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYHCQNDYSY PYTFGQGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bride: H22-H96, H145-H201, H221-L220, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'220, H'262-H'322, H'368-H'426, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      TNFRSF18 [HSA:8784] [KO:K05154]
DBLINKS     CAS: 2207590-51-8
///
ENTRY       D12166                      Drug
NAME        Mupadolimab (USAN)
FORMULA     C6532H10108N1722O2051S42
EXACT_MASS  146832.7857
MOL_WEIGHT  146923.1867
EFFICACY    Anti-infective, Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of cancers and immunotherapy of COVID-19 and other infectious diseases
DBLINKS     CAS: 2451856-97-4
///
ENTRY       D12167                      Drug
NAME        Zimlovisertib (USAN)
FORMULA     C18H20FN3O4
EXACT_MASS  361.1438
MOL_WEIGHT  361.3675
EFFICACY    Anti-inflammatory, Interleukin receptor associated kinase inhibitor
COMMENT     Treatment of systemic lupus erythematosis (SLE), rheumatoid arthritis, COVID-19 associated pneumonia and acute respiratory distress syndrome (ARDS), hidradenitis suppurativa, and other conditions
TARGET      IRAK4 [HSA:51135] [KO:K04733]
DBLINKS     CAS: 1817626-54-2
            PDB-CCD: 8CG
ATOM        26
            1   C8y C    14.2800  -13.7900
            2   C8y C    14.2800  -12.3900
            3   C8x C    13.0900  -11.6900
            4   C8y C    11.8300  -12.3900
            5   C8y C    11.8300  -13.7900
            6   C8x C    13.0900  -14.4900
            7   C8x C    10.6400  -11.6900
            8   C8x C     9.4500  -12.3900
            9   N5x N     9.4500  -13.7900
            10  C8y C    10.6400  -14.4900
            11  O2a O    10.6400  -15.8900
            12  C1b C     9.4500  -16.5900
            13  C1y C     9.4500  -17.9900
            14  N1x N     8.3300  -18.8300
            15  C5x C     8.7500  -20.0900
            16  C1y C    10.1500  -20.0900
            17  C1y C    10.5700  -18.8300
            18  O5x O     7.9100  -21.2100
            19  X   F    10.9200  -21.2800
            20  C1b C    11.9000  -18.3400
            21  C1a C    12.9500  -19.3200
            22  O2a O    15.4700  -14.4900
            23  C1a C    16.6600  -13.7900
            24  C5a C    15.4700  -11.6900
            25  N1a N    16.6600  -12.3900
            26  O5a O    15.4700  -10.2900
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   13  12 1 #Down
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20   15  18 2
            21   16  19 1 #Down
            22   17  20 1 #Down
            23   20  21 1
            24    1  22 1
            25   22  23 1
            26    2  24 1
            27   24  25 1
            28   24  26 2
///
ENTRY       D12168                      Drug
NAME        Pegipanermin (USAN)
FORMULA     C777H1229N217O230S2. C11H17N2O4(C2H4O)n
SEQUENCE    MRSSSRTPSD KPVAHVVANP QAEGQLQWLN CRANALLANG VELRDNQLVV PSEGLYLIYS
            QVLFKGQGVP 	STHVLLTHTI SRIAVSHQTK VNLLSAIKSP AQRETPEGAE AKPWYEPIYL
            GGVFQLEKGD RLSAEINRPD YLDFRESGQV YFGIIAL
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Antineoplastic, TNF inhibitor
COMMENT     Treatment of inflammatory complications in COVID-19 patients; Treatment of solid tumors resistant to therapy; Treatment of neurodegenerative and neuroinflammatory diseases including Alzheimer's disease
DBLINKS     CAS: 2489785-77-3
///
ENTRY       D12169                      Drug
NAME        Depemokimab (USAN)
FORMULA     C6474H10108N1734O2025S44
EXACT_MASS  145952.899
MOL_WEIGHT  146042.7921
SEQUENCE    (Heavy chain)
            QVTLRESGPA LVKPTQTLTL TCTVSGFSLT GSSVHWVRQP PGKGLEWLGV IWASGGTDYN
            SALMSRLSIS KDTSRNQVVL TMTNMDPVDT ATYYCARDPP SGLLRLDYWG RGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLYITREPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NSGNQKNYLA WYQQKPGQPP KLLIYGASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQNVHSF PFTFGGGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H95, H146-H202, H222-L220, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'95, H'146-H'202, H'222-L'220, H'263-H'323, H'369-H'427, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Antiasthmatic, Anti-IL-5 antibody
COMMENT     Monoclonal antibody
TARGET      IL5 [HSA:3567] [KO:K05428]
DBLINKS     CAS: 2243274-14-6
///
ENTRY       D12170                      Drug
NAME        Larsucosterol (USAN)
FORMULA     C27H46O5S
EXACT_MASS  482.3066
MOL_WEIGHT  482.7161
REMARK      Chemical structure group: DG03168
EFFICACY    Anti-inflammatory disease
COMMENT     Treatment of acute organ injuries, such as alcoholic hepatitis and COVID-19, and chronic liver diseases, such as nonalcoholic steatohepatitis
DBLINKS     CAS: 884905-07-1
ATOM        33
            1   C1x C    10.3600  -17.7800
            2   C1y C    10.3600  -19.1800
            3   C1x C    11.5724  -19.8800
            4   C2y C    12.7849  -19.1800
            5   C1z C    12.7849  -17.7800
            6   C1x C    11.5724  -17.0800
            7   C2x C    13.9973  -19.8800
            8   C1x C    15.2097  -19.1800
            9   C1y C    15.2097  -17.7800
            10  C1y C    13.9973  -17.0800
            11  C1y C    16.4222  -17.0800
            12  C1z C    16.4222  -15.6800
            13  C1x C    15.2097  -14.9800
            14  C1x C    13.9973  -15.6800
            15  C1x C    18.8470  -17.0800
            16  C1x C    18.8470  -15.6800
            17  C1y C    17.6346  -14.9800
            18  O2a O     9.1476  -19.8800
            19  S4a S     7.9521  -19.1896
            20  O1d O     6.7396  -18.4896
            21  O1d O     8.6521  -17.9772
            22  O1d O     7.2521  -20.4020
            23  C1a C    12.7849  -16.3800
            24  C1a C    16.4222  -14.2800
            25  C1c C    17.6346  -13.5800
            26  C1b C    18.8511  -12.8777
            27  C1b C    20.0486  -13.5692
            28  C1b C    21.2349  -12.8843
            29  C1d C    22.4267  -13.5726
            30  C1a C    23.6159  -12.8861
            31  C1a C    22.4267  -14.9797
            32  O1a O    23.6220  -14.2631
            33  C1a C    16.4262  -12.8823
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Up
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   19  22 2
            26    5  23 1 #Up
            27   12  24 1 #Up
            28   17  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   25  33 1 #Down
///
ENTRY       D12171                      Drug
NAME        Larsucosterol sodium (USAN)
FORMULA     C27H46O5S. Na
EXACT_MASS  505.2964
MOL_WEIGHT  505.7059
REMARK      Chemical structure group: DG03168
EFFICACY    Anti-inflammatory disease
COMMENT     Treatment of acute organ injuries, such as alcoholic hepatitis and COVID-19, and chronic liver diseases, such as nonalcoholic steatohepatitis
DBLINKS     CAS: 1174047-40-5
ATOM        34
            1   C1x C    13.9481  -17.2955
            2   C1y C    13.9481  -18.6903
            3   C1x C    15.1336  -19.3877
            4   C2y C    16.3192  -18.6903
            5   C1z C    16.3192  -17.2955
            6   C1x C    15.1336  -16.5981
            7   C2x C    17.5047  -19.3877
            8   C1x C    18.6903  -18.6903
            9   C1y C    18.6903  -17.2955
            10  C1y C    17.5047  -16.5981
            11  C1y C    19.8759  -16.5981
            12  C1z C    19.8759  -15.2034
            13  C1x C    18.6903  -14.5757
            14  C1x C    17.5047  -15.2034
            15  C1x C    22.2470  -16.5981
            16  C1x C    22.2470  -15.2034
            17  C1y C    21.0614  -14.5757
            18  O2a O    12.7625  -19.3877
            19  S4a S    11.5769  -18.6903
            20  O1d O    10.3914  -17.9929
            21  O1d O    12.2743  -17.5047
            22  O1d O    10.8795  -19.8759
            23  C1a C    16.3192  -15.9007
            24  C1a C    19.8759  -13.8783
            25  C1c C    21.0614  -13.1809
            26  C1b C    22.2470  -12.4835
            27  C1b C    23.4326  -13.1809
            28  C1b C    24.6181  -12.4835
            29  C1d C    25.7339  -13.1809
            30  C1a C    26.9195  -12.4835
            31  C1a C    25.7339  -14.5757
            32  O1a O    26.9195  -13.8783
            33  C1a C    19.8759  -12.4835
            34  Z   Na   23.7300  -19.2500
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Up
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   19  22 2
            26    5  23 1 #Up
            27   12  24 1 #Up
            28   17  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
            36   25  33 1 #Down
///
ENTRY       D12172                      Drug
NAME        Lufotrelvir (USAN)
FORMULA     C24H33N4O9P
EXACT_MASS  552.1985
MOL_WEIGHT  552.514
EFFICACY    Antiviral
COMMENT     Treatment of SARS-CoV-2 and other coronavirus infections
TARGET      SARS coronavirus 3C-like proteinase [KO:K25015]
DBLINKS     CAS: 2468015-78-1
            PDB-CCD: 80I
ATOM        38
            1   N1b N    16.0300  -27.7200
            2   C1c C    17.2200  -27.0200
            3   C5a C    18.4800  -27.7200
            4   N1b N    19.6700  -27.0200
            5   O5a O    18.4800  -29.1200
            6   C1b C    17.2200  -25.6200
            7   C1c C    18.4800  -24.9200
            8   C1a C    19.6700  -25.6200
            9   C1a C    18.4800  -23.5200
            10  C5a C    16.0300  -29.1200
            11  C8y C    14.8400  -29.8200
            12  O5a O    17.2200  -29.8200
            13  C8x C    14.7000  -31.1500
            14  C8y C    13.3700  -31.4300
            15  C8y C    12.6700  -30.2400
            16  N4x N    13.5800  -29.2600
            17  C8y C    12.7400  -32.6900
            18  C8x C    11.2700  -32.6900
            19  C8x C    10.5700  -31.4300
            20  C8x C    11.2700  -30.2400
            21  O2a O    13.3000  -33.8800
            22  C1a C    14.7700  -33.8800
            23  C1c C    20.8600  -27.7200
            24  C5a C    20.8600  -29.1200
            25  C1b C    22.1200  -27.0200
            26  C1y C    23.3100  -27.7200
            27  C5x C    23.8000  -29.0500
            28  N1x N    25.1300  -29.0500
            29  C1x C    25.5500  -27.7200
            30  C1x C    24.4300  -26.8800
            31  O5x O    22.9600  -30.1700
            32  O5a O    22.0500  -29.8200
            33  C1b C    19.6700  -29.8200
            34  O2b O    19.6700  -31.2200
            35  P1b P    18.4800  -31.9200
            36  O1c O    17.2200  -32.6200
            37  O1c O    17.7800  -30.7300
            38  O1c O    19.1800  -33.1100
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     2   6 1 #Up
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     1  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   11  16 1
            17   14  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 2
            22   17  21 1
            23   21  22 1
            24   23   4 1 #Up
            25   23  24 1
            26   23  25 1
            27   26  25 1 #Down
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   26  30 1
            33   27  31 2
            34   24  32 2
            35   24  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 2
            39   35  37 1
            40   35  38 1
///
ENTRY       D12173                      Drug
NAME        Zatolmilast (USAN)
FORMULA     C21H15ClF3NO2
EXACT_MASS  405.0743
MOL_WEIGHT  405.7975
EFFICACY    Phosphodiesterase IV inhibitor
COMMENT     Primarily for the treatment of cognitive disorders such as Alzheimer's disease and fragile X syndrome
TARGET      PDE4D [HSA:5144] [KO:K13293]
DBLINKS     CAS: 1606974-33-7
            PDB-CCD: KR7
ATOM        28
            1   C6a C    18.4800  -15.6800
            2   C1b C    17.2900  -16.3800
            3   O6a O    19.6700  -16.3800
            4   O6a O    18.4800  -14.2800
            5   C8y C    16.1000  -15.6800
            6   C8x C    14.9100  -16.3800
            7   C8x C    13.6500  -15.6800
            8   C8y C    13.6500  -14.2800
            9   C8x C    14.8400  -13.5800
            10  C8x C    16.1000  -14.2800
            11  C1b C    12.4600  -13.5800
            12  C8y C    11.2700  -14.2800
            13  C8x C    11.2700  -15.6800
            14  C8y C    10.0100  -16.3800
            15  N5x N     8.8200  -15.6800
            16  C8y C     8.8200  -14.2800
            17  C8x C    10.0100  -13.5800
            18  C1d C    10.0100  -17.7800
            19  X   F    11.4100  -17.7800
            20  X   F     8.6100  -17.7800
            21  X   F    10.0100  -19.1800
            22  C8y C     7.6300  -13.5800
            23  C8x C     6.4400  -14.2800
            24  C8y C     5.1800  -13.5800
            25  C8x C     5.1800  -12.1800
            26  C8x C     6.3700  -11.4800
            27  C8x C     7.6300  -12.1800
            28  X   Cl    3.9900  -14.2800
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   14  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   24  28 1
///
ENTRY       D12174                      Drug
NAME        Bebtelovimab (USAN);
            Bebtelovimab (TN)
FORMULA     C6386H9950N1684O2009S42
EXACT_MASS  143717.6461
MOL_WEIGHT  143806.1406
SEQUENCE    (Heavy chain)
            QITLKESGPT LVKPTQTLTL TCTFSGFSLS ISGVGVGWLR QPPGKALEWL ALIYWDDDKR
            YSPSLKSRLT ISKDTSKNQV VLKMTNIDPV DTATYYCAHH SISTIFDHWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTATSSDVG DYNYVSWYQQ HPGKAPKLMI FEVSDRPSGI
            SNRFSGSKSG NTASLTISGL QAEDEADYYC SSYTTSSAVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H97, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'97, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L22-L90, L137-L196, L'22-L'90, L'137-L'196)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Product: D12174<US>
EFFICACY    Antiviral
  DISEASE   Coronavirus disease 2019 [DS:H02398]
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2578319-11-4
///
ENTRY       D12175                      Drug
NAME        Olverembatinib (USAN/INN)
FORMULA     C29H27F3N6O
EXACT_MASS  532.2198
MOL_WEIGHT  532.5595
EFFICACY    Antineoplastic
TARGET      BCR-ABL [HSA_VAR:25v2] [HSA:25] [KO:K06619]
            KIT (CD117) [HSA:3815] [KO:K05091]
DBLINKS     CAS: 1257628-77-5
ATOM        39
            1   C8y C    23.4500  -17.7800
            2   C8x C    23.4500  -19.1800
            3   C8x C    22.2600  -19.8800
            4   C8y C    21.0000  -19.1800
            5   C8x C    21.0000  -17.7800
            6   C8y C    22.2600  -17.0800
            7   N1b N    19.8100  -19.8800
            8   C5a C    18.6200  -19.1800
            9   C8y C    17.4300  -19.8800
            10  O5a O    18.6200  -17.7800
            11  C8x C    17.4300  -21.2800
            12  C8x C    16.1700  -21.9800
            13  C8y C    14.9800  -21.2800
            14  C8y C    14.9800  -19.8800
            15  C8x C    16.1700  -19.1800
            16  C1a C    13.7900  -21.9800
            17  C3b C    13.7900  -19.1800
            18  C3b C    12.5300  -18.4800
            19  C8y C    11.3400  -17.7800
            20  C8x C    10.1500  -18.4800
            21  C8y C     8.8900  -17.7800
            22  C8y C     8.8900  -16.3800
            23  N5x N    10.1500  -15.6800
            24  C8x C    11.3400  -16.3800
            25  C8x C     7.5600  -18.2000
            26  N5x N     6.7900  -17.0800
            27  N4x N     7.5600  -15.9600
            28  C1d C    22.2772  -15.6801
            29  X   F    22.2772  -14.2801
            30  X   F    20.8772  -15.6801
            31  X   F    23.6772  -15.6801
            32  C1b C    24.6653  -17.0849
            33  N1y N    25.8537  -17.7777
            34  C1x C    25.8479  -19.1799
            35  C1x C    27.0575  -19.8849
            36  N1y N    28.2728  -19.1899
            37  C1x C    28.2786  -17.7878
            38  C1x C    27.0691  -17.0827
            39  C1a C    29.4833  -19.8955
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17   13  16 1
            18   14  17 1
            19   17  18 3
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   21  25 1
            28   25  26 2
            29   26  27 1
            30   22  27 1
            31    6  28 1
            32   28  29 1
            33   28  30 1
            34   28  31 1
            35    1  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  38 1
            43   36  39 1
///
ENTRY       D12176                      Drug
NAME        Simurosertib (USAN/INN)
FORMULA     C17H19N5OS
EXACT_MASS  341.131
MOL_WEIGHT  341.4307
EFFICACY    Antineoplastic, Cell division cycle 7 inhibitor
TARGET      CDC7 [HSA:8317] [KO:K02214]
DBLINKS     CAS: 1330782-76-7
            PDB-CCD: O1V
ATOM        24
            1   N5x N    13.0900  -16.5200
            2   C8y C    13.0900  -17.9200
            3   N4x N    14.3024  -18.6200
            4   C8y C    15.5149  -17.9200
            5   C8y C    15.5149  -16.5200
            6   C8y C    14.3024  -15.8200
            7   C8x C    16.8464  -18.3526
            8   C8y C    17.6693  -17.2200
            9   S2x S    16.8464  -16.0874
            10  C8y C    19.0400  -17.2200
            11  C8x C    19.8629  -18.3526
            12  N4x N    21.1944  -17.9200
            13  N5x N    21.1944  -16.5200
            14  C8y C    19.8629  -16.0874
            15  C1a C    19.4358  -14.7723
            16  O5x O    14.3024  -14.4202
            17  C1y C    11.8776  -18.6200
            18  N1y N    10.6821  -17.9296
            19  C1x C     9.4696  -18.6295
            20  C1x C     9.4694  -20.0295
            21  C1y C    10.6649  -20.7199
            22  C1x C    11.8774  -20.0200
            23  C1x C    10.3197  -19.2819
            24  C1x C    11.0272  -19.3676
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   14  15 1
            18    6  16 2
            19   17   2 1 #Down
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   18  23 1
            27   21  24 1
            28   24  23 1
///
ENTRY       D12177                      Drug
NAME        Teclistamab (USAN/INN)
FORMULA     C6383H9847N1695O2003S40
EXACT_MASS  143571.9603
MOL_WEIGHT  143660.238
SEQUENCE    (Heavy chain)
            QLQLQESGPG LVKPSETLSL TCTVSGGSIS SGSYFWGWIR QPPGKGLEWI GSIYYSGITY
            YNPSLKSRVT ISVDTSKNQF SLKLSSVTAA DTAVYYCARH DGAVAGLFDY WGQGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEAAGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLGK
            (Light chain)
            SYVLTQPPSV SVAPGQTARI TCGGNNIGSK SVHWYQQPPG QAPVVVVYDD SDRPSGIPER
            FSGSNSGNTA TLTISRVEAG DEAVYYCQVW DSSSDHVVFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KGDSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFN TYAMNWVRQA PGKGLEWVAR IRSKYNNYAT
            YYAASVKGRF TISRDDSKNS LYLQMNSLKT EDTAVYYCAR HGNFGNSYVS WFAYWGQGTL
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEAA
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFL LYSKLTVDKS
            RWQEGNVFSC SVMHEALHNH YTQKSLSLSL GK
            (light chain)
            QTVVTQEPSL TVSPGGTVTL TCRSSTGAVT TSNYANWVQQ KPGQAPRGLI GGTNKRAPGT
            PARFSGSLLG GKAALTLSGV QPEDEAEYYC ALWYSNLWVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H97, H135-L213, H148-H204, H227-h231, H230-h234, H262-H322, H368-H426, h22-h98, h139-l214, h152-h208, h266-h326, h372-h430, L22-L87, L136-L195, l22-l90, l137-l196)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of multiple myeloma
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2119595-80-9
///
ENTRY       D12178                      Drug
NAME        Sotigalimab (USAN)
FORMULA     C6412H9970N1708O1993S46
EXACT_MASS  144257.8461
MOL_WEIGHT  144347.008
SEQUENCE    (Heavy chain)
            XVQLVESGGG VVQPGRSLRL SCAASGFSFS STYVCWVRQA PGKGLEWIAC IYTGDGTNYS
            ASWAKGRFTI SKDSSKNTVY LQMNSLRAED TAVYFCARPD ITYGFAINFW GPGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVE HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT IKCQASQSIS SRLAWYQQKP GKPPKLLIYR ASTLASGVPS
            RFSGSGSGTD FTLTISSLQP EDVATYYCQC TGYGISWPIG GGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H35-H50, H147-H203, H223-L215, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'35-H'50, H'147-H'203, H'223-L'215, H'264-H'324, H'370-H'428, L23-L88, L135-L195, L'23-L'88, L'135-L'195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of cancer
TARGET      TNFRSF5 (CD40) [HSA:958] [KO:K03160]
DBLINKS     CAS: 2305607-45-6
///
ENTRY       D12179                      Drug
NAME        Tesnatilimab (USAN/INN)
FORMULA     C6386H9862N1688O2015S40
EXACT_MASS  143716.9952
MOL_WEIGHT  143805.3351
SEQUENCE    (Heavy chain)
            QVHLQESGPG LVKPSETLSL TCTVSDDSIS SYYWSWIRQP PGKGLEWIGH ISYSGSANYN
            PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYCANWDD AFNIWGQGTM VTVSSASTKG
            PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEFL GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ FNSTYRVVSV
            LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS RWQEGNVFSC
            SVMHEALHNH YTQKSLSLSL GK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H95, H129-L215, H142-H198, H221-H'221, H224-H'224, H256-H316, H362-H420, H'22-H'95, H'129-L'215, H'142-H'198, H'256-H'316, H'362- H'420, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Anti-inflammatory disease
COMMENT     Monoclonal antibody
            Treatment of Crohn's disease
TARGET      KLRK1 (CD314, NKG2D) [HSA:22914] [KO:K06728]
DBLINKS     CAS: 2242758-08-1
///
ENTRY       D12180                      Drug
NAME        Talquetamab (USAN/INN)
FORMULA     C6410H9938N1716O2006S45
EXACT_MASS  144489.5821
MOL_WEIGHT  144578.7133
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYSFT GYTMNWVRQA PGQGLEWMGL INPYNSDTNY
            AQKLQGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCARVA LRVALDYWGQ GTLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EAAGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFN TYAMNWVRQA PGKGLEWVAR IRSKYNNYAT
            YYAASVKGRF TISRDDSKNS LYLQMNSLKT EDTAVYYCAR HGNFGNSYVS WFAYWGQGTL
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEAA
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT SKAKGQPRE PQVYTLPPSQ
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFL LYSKLTVDKS
            RWQEGNVFSC SVMHEALHNH YTQKSLSLSL GK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQNVA THVGWYQQKP GKAPKRLIYS ASYRYSGVPS
            RFSGSGSGTE FTLTISNLQP EDFATYYCQQ YNRYPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (light chain)
            QTVVTQEPSL TVSPGGTVTL TCRSSTGAVT TSNYANWVQQ KPGQAPRGLI GGTNKRAPGT
            PARFSGSLLG GKAALTLSGV QPEDEAEYYC ALWYSNLWVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H96, H132-L214, H145-H201, H224-h231, H227-h234, H259-H319, H365-H423, h22-h98, h139-l214, h152-h208, h266-h326, h372-h430, L23-L88, L134-L194, l22-l90, l137-l196)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of multiple myeloma
TARGET      GPRC5D [HSA:55507] [KO:K04621]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2226212-40-2
///
ENTRY       D12181                      Drug
NAME        Edasalonexent (USAN/INN)
FORMULA     C31H42N2O3
EXACT_MASS  490.3195
MOL_WEIGHT  490.6768
EFFICACY    Immunomodulator
COMMENT     Treatment of Duchenne muscular dystrophy
TARGET      RELA (NKFB3, p65) [HSA:5970] [KO:K04735]
DBLINKS     CAS: 1204317-86-1
ATOM        36
            1   C8y C    29.1200  -19.3200
            2   C8y C    29.1200  -17.9200
            3   C8x C    27.9300  -17.2200
            4   C8x C    26.6700  -17.9200
            5   C8x C    26.6700  -19.3200
            6   C8x C    27.9300  -20.0200
            7   O1a O    30.3100  -20.0200
            8   C5a C    30.3100  -17.2200
            9   N1b N    31.5000  -17.9200
            10  C1b C    32.6900  -17.2200
            11  C1b C    33.8800  -17.9200
            12  N1b N    35.0700  -17.2200
            13  C5a C    36.2600  -17.9200
            14  O5a O    30.3100  -15.8200
            15  C1b C    37.4500  -17.2200
            16  O5a O    36.2600  -19.3200
            17  C1b C    38.6400  -17.9200
            18  C2b C    39.8300  -17.2200
            19  C2b C    41.2300  -17.2200
            20  C1b C    42.4200  -17.9200
            21  C2b C    43.6100  -17.2200
            22  C2b C    45.0100  -17.2200
            23  C1b C    46.2000  -17.9200
            24  C2b C    47.3900  -17.2200
            25  C2b C    48.7900  -17.2200
            26  C1b C    49.9800  -17.9200
            27  C2b C    51.1700  -17.2200
            28  C2b C    52.5700  -17.2200
            29  C1b C    53.7600  -17.9200
            30  C2b C    54.9500  -17.2200
            31  C2b C    56.3500  -17.2200
            32  C1b C    57.5400  -17.9200
            33  C2b C    58.7300  -17.2200
            34  C2b C    60.1300  -17.2200
            35  C1b C    61.3200  -17.9200
            36  C1a C    62.5100  -17.2200
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  14 2
            15   13  15 1
            16   13  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   20  19 1
            21   20  21 1
            22   21  22 2
            23   23  22 1
            24   23  24 1
            25   24  25 2
            26   26  25 1
            27   26  27 1
            28   27  28 2
            29   29  28 1
            30   29  30 1
            31   30  31 2
            32   32  31 1
            33   32  33 1
            34   33  34 2
            35   35  34 1
            36   35  36 1
///
ENTRY       D12182                      Drug
NAME        Rozanolixizumab (INN);
            Rozanolixizumab (genetical recombination) (JAN)
FORMULA     C6462H9984N1704O2016S44
EXACT_MASS  145119.8822
MOL_WEIGHT  145209.4836
SEQUENCE    (Heavy chain)
            EVPLVESGGG LVQPGGSLRL SCAVSGFTFS NYGMVWVRQA PGKGLEWVAY IDSDGDNTYY
            RDSVKGRFTI SRDNAKSSLY LQMNSLRAED TAVYYCTTGI VRPFLYWGQG TLVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NHYTQKSLSL SLGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKSSQSLV GASGKTYLYW LFQKPGKAPK RLIYLVSTLD
            SGIPSRFSGS GSGTEFTLTI SSLQPEDFAT YYCLQGTHFP HTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H131-L219, H144-H200, H223-H'223, H226-H'226, H258-H318, H364-H422, H'22-H'96, H'131-L-219, H'144-H'200, H'258-H'318, H'364-H'422, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment, Anti-Fc receptor antibody
COMMENT     Monoclonal antibody
TARGET      FCGRT [HSA:2217] [KO:K24019]
DBLINKS     CAS: 1584645-37-3
///
ENTRY       D12183                      Drug
NAME        Farletuzumab ecteribulin (USAN)
FORMULA     C6466H9928N1716O2020S42. (C70H100N7O21)x
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            Treatment of cancer
TARGET      FOLR1 [HSA:2348] [KO:K13649]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 2407465-18-1
///
ENTRY       D12184                      Drug
NAME        Patritumab deruxtecan (INN);
            Patritumab deruxtecan (genetical recombination) (JAN)
FORMULA     C6542H10072N1740O2038S40. (C52H56FN9O13)n
EFFICACY    Antineoplasitc
COMMENT     Antibody-drug conjugate
TARGET      ERBB3 (HER3) [HSA:2065] [KO:K05084]
            TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 2227102-46-5
///
ENTRY       D12185                      Drug
NAME        Patritumab (INN)
FORMULA     C6542H10072N1740O2038S40
EXACT_MASS  146896.6813
MOL_WEIGHT  146987.0063
SEQUENCE    (Heavy chain)
            QVQLQQWGAG LLKPSETLSL TCAVYGGSFS GYYWSWIRQP PGKGLEWIGE INHSGSTNYN
            PSLKSRVTIS VETSKNQFSL KLSSVTAADT AVYYCARDKW TWYFDLWGRG TLVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIEMTQSPDS LAVSLGERAT INCRSSQSVL YSSSNRNYLA WYQQNPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQQYYST PRTFGQGTKV EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H95, H144-H200, H220-L220, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'95, H'144-H'200, H'220-L'220, H'261-H'321, H'367-H'425, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
DBLINKS     CAS: 1262787-83-6
///
ENTRY       D12186                      Drug
NAME        Vudalimab (USAN)
FORMULA     C5593H8590N1492O1726S34
EXACT_MASS  125360.0765
MOL_WEIGHT  125437.2205
SEQUENCE    (Chain A)
            EIVLTQSPAT LSASPGERVT LTCRASQSVG NDVAWYQQKP GQAPRLLINY ASHRYTGVPD
            RFTGSGYGTE FTLTISSVQS EDFGVYYCQQ DFSSPRTFGG GTKVEIKGKP GSGKPGSGKP
            GSGKPGSEVQ LVESGGGLVK PGGSLRLSCV ASGFTFSNYW MNWVRQAPGK GLEWVAEIRL
            YSNNYATHYA ESVKGRFTIS RDDSKSTLYL QMNNLKTEDT GVYYCTRYYG NYGGYFDVWG
            RGTLVTVSSE PKSSDKTHTC PPCPAPPVAG PSVFLFPPKP KDTLMISRTP EVTCVVVDVK
            HEDPEVKFNW YVDGVEVHNA KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKCKVSNKA
            LPAPIEKTIS KAKGQPREPQ VYTLPPSREQ MTKNQVKLTC LVKGFYPSDI AVEWESNGQP
            ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFSCSV LHEALHSHYT QKSLSLSPGK
            (Chain B)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS SYTMHWVRQA PGKGLEWVSF ISYDGNNKYY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARTG WLGPFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSDT KVDKKVEPKS CDKTHTCPPC PAPPVAGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVKHED PEVKFNWYVD GVEVHNAKTK PREEEYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCDVS GFYPSDIAVE WESDGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWEQG
            DVFSCSVLHE ALHSHYTQKS LSLSPGK
            (Chain C)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GAFSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPWTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: A23-A88, A149-A225, A260-B227, A263-B230, A294-A354, A400-A458, B22-B96, B145-B201, B221-C215B261-B321, B367-B425, C23-C89, C135-C195)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immunomodulator, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody; bispecific antibody
            Chain A: anti-PDCD1, Chain B: anti-CTLA4
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
            CTLA4 (CD152) [HSA:1493] [KO:K06538]
DBLINKS     CAS: 2329669-72-7
///
ENTRY       D12187                      Drug
NAME        Ancremonam (USAN)
FORMULA     C16H18N6O10S2
EXACT_MASS  518.0526
MOL_WEIGHT  518.4783
CLASS       Antibacterial
             DG01710  beta-Lactam antibiotic
              DG01454  Monobactam
EFFICACY    Antibacterial
COMMENT     beta-Lactam, monobactam
            Treatment of infections caused by Gram-negative bacteria
TARGET      penicillin binding protein
DBLINKS     CAS: 1810051-96-7
ATOM        34
            1   N1y N    16.8700  -17.3600
            2   C1y C    16.8700  -15.9600
            3   C1y C    15.4700  -15.9600
            4   C5x C    15.4700  -17.3600
            5   S4a S    17.8500  -18.3400
            6   O5x O    14.4900  -18.3400
            7   N1b N    14.2800  -15.2600
            8   C5a C    13.0900  -15.9600
            9   O5a O    13.0900  -17.3600
            10  C1b C    18.0600  -15.2600
            11  N1y N    18.0600  -13.8600
            12  C1x C    19.1800  -13.0200
            13  C1x C    18.7600  -11.6900
            14  O7x O    17.3600  -11.6900
            15  C7x C    16.9400  -13.0200
            16  O6a O    15.6100  -13.4400
            17  O1d O    18.8300  -19.3200
            18  O1d O    16.8700  -19.3200
            19  O1d O    18.8300  -17.3600
            20  C2c C    11.9000  -15.2600
            21  C8y C    10.7100  -15.9600
            22  N2b N    11.9000  -13.8600
            23  O2a O    13.0900  -13.1600
            24  C1z C    13.0900  -11.7600
            25  C6a C    11.9000  -11.0600
            26  O6a O    10.7100  -11.7600
            27  O6a O    11.9000   -9.6600
            28  C8x C     9.3800  -15.6100
            29  S2x S     8.6100  -16.7300
            30  C8y C     9.4500  -17.7800
            31  N5x N    10.7100  -17.3600
            32  C1x C    14.4900  -11.7600
            33  C1x C    13.7900  -10.5000
            34  N1a N     9.0535  -19.1227
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1
            6     4   6 2
            7     3   7 1 #Up
            8     7   8 1
            9     8   9 2
            10    2  10 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   15  16 2
            18    5  17 1
            19    5  18 2
            20    5  19 2
            21    8  20 1
            22   20  21 1
            23   20  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
            28   25  27 1
            29   21  28 2
            30   28  29 1
            31   29  30 1
            32   30  31 2
            33   21  31 1
            34   32  33 1
            35   33  24 1
            36   24  32 1
            37   30  34 1
///
ENTRY       D12188                      Drug
NAME        Aspacytarabine (USAN/INN)
FORMULA     C13H18N4O8
EXACT_MASS  358.1125
MOL_WEIGHT  358.304
REMARK      Chemical structure group: DG03152
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Treatment of myelodysplastic syndrome acute myeloid leukemia
            Active form of prodrug: Cytarabine [DR:D00168]
TARGET      DNA polymerase
DBLINKS     CAS: 2098942-53-9
ATOM        25
            1   C1y C    12.8100  -16.3800
            2   C1y C    13.3000  -15.1200
            3   O2x O    12.1800  -14.2800
            4   C1y C    11.0600  -15.0500
            5   C1y C    11.4100  -16.3800
            6   O1a O    10.6400  -17.5000
            7   O1a O    13.5800  -17.5700
            8   C1b C     9.8700  -14.3500
            9   O1a O     8.6800  -15.0500
            10  C8x C    14.4900  -13.0200
            11  N4y N    14.4900  -14.4200
            12  C8y C    15.6800  -15.1200
            13  N5x N    16.9400  -14.4200
            14  C8y C    16.9400  -13.0200
            15  C8x C    15.6800  -12.3200
            16  O5x O    15.6800  -16.5200
            17  N1b N    18.1466  -12.3100
            18  C5a C    19.3563  -12.9953
            19  C1b C    20.5766  -12.2770
            20  O5a O    19.3676  -14.4198
            21  C1c C    21.7858  -12.9613
            22  C6a C    22.9852  -12.2549
            23  N1a N    21.7977  -14.3497
            24  O6a O    24.1824  -12.9324
            25  O6a O    22.9732  -10.8501
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     8   9 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   12  16 2
            17    2  11 1 #Up
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   21  23 1 #Up
            25   22  24 1
            26   22  25 2
///
ENTRY       D12189                      Drug
NAME        Aspacytarabine hydrochloride (USAN)
FORMULA     C13H18N4O8. HCl
EXACT_MASS  394.0891
MOL_WEIGHT  394.765
REMARK      Chemical structure group: DG03152
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Treatment of myelodysplastic syndrome acute myeloid leukemia
DBLINKS     CAS: 2098942-57-3
ATOM        26
            1   C1y C    15.0251  -18.3252
            2   C1y C    15.5166  -17.0614
            3   O2x O    14.3932  -16.2189
            4   C1y C    13.2698  -16.9912
            5   C1y C    13.6209  -18.3252
            6   O1a O    12.8486  -19.4486
            7   O1a O    15.7974  -19.5188
            8   C1b C    12.0762  -16.2891
            9   O1a O    10.8827  -16.9912
            10  C8x C    16.7101  -14.9551
            11  N4y N    16.7101  -16.3593
            12  C8y C    17.9037  -17.0614
            13  N5x N    19.1675  -16.3593
            14  C8y C    19.1675  -14.9551
            15  C8x C    17.9037  -14.2530
            16  O5x O    17.9037  -18.4656
            17  N1b N    20.3611  -14.2530
            18  C5a C    21.6249  -14.9551
            19  C1b C    22.8185  -14.1828
            20  O5a O    21.6249  -16.3593
            21  C1c C    24.0823  -14.8849
            22  C6a C    25.2758  -14.1828
            23  N1a N    24.0823  -16.2891
            24  O6a O    26.4694  -14.8849
            25  O6a O    25.2758  -12.7786
            26  X   Cl   27.1600  -19.6700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     8   9 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   10  15 2
            16   12  16 2
            17    2  11 1 #Up
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   21  23 1 #Up
            25   22  24 1
            26   22  25 2
///
ENTRY       D12190                      Drug
NAME        Cadonilimab (USAN)
FORMULA     C8772H13504N2384O2768S62
EXACT_MASS  198513.1897
MOL_WEIGHT  198635.4242
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFAFS SYDMSWVRQA PGKGLDWVAT ISGGGRYTYY
            PDSVKGRFTI SRDNSKNNLY LQMNSLRAED TALYYCANRY GEAWFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPEAAGAPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGKGG GGSGGGGSGG GGSGGGGSQV QLVESGAEVK
            KPGASVKVSC KASGYSFTGY TMNWVRQAPG QCLEWIGLIN PYNNITNYAQ KFQGRVTFTV
             DTSISTAYME LSRLRSDDTG VYFCARLDYR SYWGQGTLVT VSAGGGGSGG GGSGGGGSGG
            GGSQAVVTQE PSLTVSPGGT VTLTCGSSTG AVTTSNFPNW VQQKPGQAPR SLIGGTNNKA
            SWTPARFSGS LLGGKAALTI SGAQPEDEAE YYCALWYSNH WVFGCGTKLT VLR
            (Light chain)
            DIQMTQSPSS MSASVGDRVT FTCRASQDIN TYLSWFQQKP GKSPKTLIYR ANRLVSGVPS
            RFSGSGSGQD YTLTISSLQP EDMATYYCLQ YDEFPLTFGA GTKLELKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide birde: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H490-H564, H512-H705, H625-H693, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, H'490-H'564, H'512-H'705, H'625-H'693, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
            CTLA4 (CD152) [HSA:1493] [KO:K06538]
DBLINKS     CAS: 2394841-59-7
///
ENTRY       D12191                      Drug
NAME        Emprumapimod (USAN)
FORMULA     C24H29F2N5O3
EXACT_MASS  473.2238
MOL_WEIGHT  473.5156
EFFICACY    Cardiomyopathy agent
COMMENT     Treatment of cardiomyopathy
DBLINKS     CAS: 765914-60-1
ATOM        34
            1   C8y C    12.7400  -16.3100
            2   C8y C    12.7400  -17.7100
            3   C8x C    13.9524  -18.4100
            4   C8y C    15.1649  -17.7100
            5   C8y C    15.1649  -16.3100
            6   C8x C    13.9524  -15.6100
            7   N4y N    16.4964  -18.1426
            8   N5x N    17.3193  -17.0100
            9   C8x C    16.4964  -15.8774
            10  C1b C    16.9275  -19.4694
            11  C1c C    18.3069  -19.7626
            12  C1a C    19.2695  -18.6931
            13  C1a C    18.7363  -21.0827
            14  O2a O    11.5276  -15.6100
            15  C8y C    11.5276  -14.2100
            16  C8y C    12.7567  -13.5002
            17  C8x C    12.7566  -12.1002
            18  C8y C    11.5440  -11.4003
            19  C8x C    10.3149  -12.1101
            20  C8x C    10.3151  -13.5101
            21  X   F    13.9608  -14.1953
            22  X   F    11.5439  -10.0100
            23  C5a C    11.5276  -18.4100
            24  N1b N    10.3321  -17.7196
            25  O5a O    11.5275  -19.8098
            26  C1c C     9.1447  -18.4051
            27  C1b C     7.9535  -17.7171
            28  C1b C     6.7640  -18.4038
            29  C5a C     9.1445  -19.8098
            30  N1a N     7.9512  -20.4988
            31  O5a O    10.3760  -20.5211
            32  N1c N     5.5739  -17.7165
            33  C1a C     4.3838  -18.4035
            34  C1a C     5.5739  -16.3102
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   16  21 1
            24   18  22 1
            25    2  23 1
            26   23  24 1
            27   23  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   26  29 1 #Down
            32   29  30 1
            33   29  31 2
            34   28  32 1
            35   32  33 1
            36   32  34 1
///
ENTRY       D12192                      Drug
NAME        Eprenetapopt (USAN)
FORMULA     C10H17NO3
EXACT_MASS  199.1208
MOL_WEIGHT  199.2469
EFFICACY    Antineoplastic, Hypomethylating agent
DBLINKS     CAS: 5291-32-7
ATOM        14
            1   C1x C     9.3800  -16.2400
            2   C1x C     9.3800  -14.8400
            3   C1y C    10.5700  -14.1400
            4   C5x C    11.8300  -14.8400
            5   C1z C    11.8300  -16.2400
            6   N1y N    10.5700  -16.9400
            7   C1x C    10.9200  -15.6100
            8   C1x C    10.2200  -15.4700
            9   C1b C    13.0200  -16.9400
            10  O2a O    14.2100  -16.2400
            11  C1a C    15.4000  -16.9400
            12  C1b C    11.8300  -17.6400
            13  O1a O    13.0200  -18.3400
            14  O5x O    13.0200  -14.1400
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   7 1
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13    5  12 1
            14   12  13 1
            15    4  14 2
///
ENTRY       D12193                      Drug
NAME        Evorpacept (USAN)
FORMULA     C3414H5304N920O1038S24
EXACT_MASS  76566.3831
MOL_WEIGHT  76613.7448
SEQUENCE    EEELQIIQPD KSVLVAAGET ATLRCTITSL FPVGPIQWFR GAGPGRELIY NQREGPFPRV
            TTVSDTTKRN NMDFSIRIGA ITPADAGTYY CVKFRKGSPD DVEFKSGAGT ELSVRAKPSD
            KTHTCPPCPA PEAAGAPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG
            VEVHNAKTKP REEQYASTYR VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG
            QPREPQVYTL PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD
            GSFFLYSKLT VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPG
            (Disulfide bridge: 25-91, 125-125', 128-128', 160-220, 266-324, 25'-91', 160'-220', 266'-324')
  TYPE      Peptide
EFFICACY    Antineoplastic
TARGET      CD47 [HSA:961] [KO:K06266]
DBLINKS     CAS: 2484949-51-9
///
ENTRY       D12194                      Drug
NAME        Florquinitau F18 (USAN)
FORMULA     C16H13FN4
EXACT_MASS  279.115
MOL_WEIGHT  280.2996
EFFICACY    Diagnostic
COMMENT     Detection and quantification of neurofibrillary tangles in suspected Alzheimer's patients
DBLINKS     CAS: 1841444-25-4
ATOM        21
            1   C8y C    13.1600  -15.6800
            2   N5x N    13.1600  -17.0800
            3   C8x C    14.3724  -17.7800
            4   C8y C    15.5849  -17.0800
            5   C8y C    15.5849  -15.6800
            6   C8x C    14.3724  -14.9800
            7   C8x C    16.7973  -17.7800
            8   C8x C    18.0097  -17.0800
            9   C8y C    18.0097  -15.6800
            10  C8y C    16.7973  -14.9800
            11  N1a N    16.7973  -13.5800
            12  X   F    19.2073  -14.9885
            13  N1y N    11.9476  -14.9800
            14  C1x C    11.8015  -13.5902
            15  C1x C    10.4346  -13.2996
            16  C8y C     9.7358  -14.5098
            17  C8y C    10.6709  -15.5484
            18  C8x C     8.3664  -14.8009
            19  C8x C     7.9337  -16.1323
            20  N5x N     8.8688  -17.1709
            21  C8x C    10.2382  -16.8798
BOND        24
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    9  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   13  17 1
            20   16  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   17  21 2
///
ENTRY       D12195                      Drug
NAME        Izuralimab (USAN)
FORMULA     C5622H8636N1502O1738S38
EXACT_MASS  126214.2944
MOL_WEIGHT  126292.2158
SEQUENCE    (Chain A)
            EIVLTQSPAT LSASPGERVT LTCRASQSVG NDVAWYQQKP GQAPRLLINY ASHRYTGVPD
            RFTGSGYGTE FTLTISSVQS EDFGVYYCQQ DFSSPRTFGG GTKVEIKGKP GSGKPGSGKP
            GSGKPGSEVQ LVESGGGLVK PGGSLRLSCV ASGFTFSNYW MNWVRQAPGK GLEWVAEIRL
            YSNNYATHYA ESVKGRFTIS RDDSKSTLYL QMNNLKTEDT GVYYCTRYYG NYGGYFDVWG
            RGTLVTVSSE PKSSDKTHTC PPCPAPPVAG PSVFLFPPKP KDTLMISRTP EVTCVVVDVK
            HEDPEVKFNW YVDGVEVHNA KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKCKVSNKA
            	 LPAPIEKTIS KAKGQPREPQ VYTLPPSREQ MTKNQVKLTC LVKGFYPSDI
            AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFSCSV LHEALHSHYT
            QKSLSLSPGK
            (Chain B)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT GYYMHWVRQA PGQGLEWMGW INPHSGGTNY
            AQKFQGRVTM TRDTSISTAY MELSRLRSDD TAVYYCARTY YYDSSGYYHD AFDIWGQGTM
            VTVSSASTKG PSVFPLAPSS KSTSGGTAA GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSDTKVD KKVEPKSCDK THTCPPCPAP
            PVAGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVKHEDPEV KFNWYVDGVE VHNAKTKPRE
            EEYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTLPP
            SREEMTKNQV SLTCDVSGFY PSDIAVEWES DGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWEQGDVF SCSVLHEALH SHYTQKSLSL SPGK
            (Chain C)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS RLLAWYQQKP GKAPKLLIYV ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANSFPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A23-A88, A149-A225, A260-B234, A263-B237, A294-A354, A400-A458, B22-B96, B152-B208, B228-C214, B268-B328, B374-B432, C23-C88, C134-C194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immunomodulator
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      ICOS (CD278) [HSA:29851] [KO:K06713]
            PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2329669-80-7
///
ENTRY       D12196                      Drug
NAME        Laduviglusib (USAN)
FORMULA     C22H18Cl2N8
EXACT_MASS  464.1031
MOL_WEIGHT  465.3379
EFFICACY    Glycogen synthase kinase 3 inhibitor
COMMENT     Treatment of sensorineural hearing loss
TARGET      GSK3 [HSA:2931 2932] [KO:K08822 K03083]
DBLINKS     CAS: 252917-06-9
            PDB-CCD: 65C
ATOM        32
            1   C8x C     7.4900  -16.5900
            2   C8y C     7.4900  -17.9900
            3   C8x C     8.7024  -18.6900
            4   C8x C     9.9149  -17.9900
            5   C8y C     9.9149  -16.5900
            6   N5x N     8.7024  -15.8900
            7   C3b C     6.2776  -18.6900
            8   N3a N     5.0651  -19.3900
            9   N1b N    11.1460  -15.8790
            10  C1b C    12.3512  -16.5747
            11  C1b C    13.5335  -15.8919
            12  N1b N    14.7275  -16.5812
            13  C8y C    15.9154  -15.8952
            14  N5x N    17.1065  -16.5829
            15  C8y C    18.3190  -15.8829
            16  C8y C    18.3190  -14.4829
            17  C8x C    17.1279  -13.7952
            18  N5x N    15.9155  -14.4952
            19  C8y C    19.5440  -13.7755
            20  C8y C    19.5502  -16.5939
            21  C8y C    19.5500  -17.9899
            22  C8x C    20.7624  -18.6900
            23  C8y C    21.9749  -17.9901
            24  C8x C    21.9750  -16.5942
            25  C8x C    20.7627  -15.8940
            26  N4x N    20.8166  -14.3421
            27  C8y C    21.7486  -13.3068
            28  C8x C    21.0521  -12.1005
            29  N5x N    19.6895  -12.3901
            30  C1a C    23.1613  -13.4554
            31  X   Cl   18.3225  -18.6985
            32  X   Cl   23.1910  -18.6924
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 3
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   15  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   20  25 1
            28   19  26 1
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   19  29 2
            33   27  30 1
            34   21  31 1
            35   23  32 1
///
ENTRY       D12197                      Drug
NAME        Pegtibatinase (USAN)
SEQUENCE    PSETPQAEVG PTGSPHRSGP HSAKGSLEKG SPEDKEAKEP LWIRPDAPSR CTWQLGRPAS
            ESPHHHTAPA KSPKILPDIL KKIGDTPMVR INKIGKKFGL KCELLAKCEF FNAGGSVKDR
            ISLRMIEDAE RDGTLKPGDT IIEPTSGNTG IGLALAAAVR GYRCIIVMPE KMSSEKVDVL
            RALGAEIVRT PTNARFDSPE SHVGVAWRLK NEIPNSHILD QYRNASNPLA HYDTTADEIL
            QQCDGKLDML VASVGTGGTI TGIARKLKEK CPGCRIIGVD PEGSILAEPE ELNQTEQTTY
            EVEGIGYDFI PTVLDRTVVD KWFKSNDEEA FTFARMLIAQ EGLLCGGSAG STVAVAVKAA
            QELQEGQRCV VILPDSVRNY MTKFLSDRWM LQKGFLKEED LTEKKPWWWH LR
            (Disulfide biridge: 272-275, 272'-275')
  TYPE      Peptide
EFFICACY    Antihomocystinuria, Enzyme replacement (Cystathionine beta-synthase)
COMMENT     Treatment of homocystinuria
TARGET      CBS [HSA:875] [KO:K01697]
DBLINKS     CAS: 2304692-47-3
///
ENTRY       D12198                      Drug
NAME        Penpulimab (USAN)
FORMULA     C6434H9922N1718O2012S46
EXACT_MASS  144917.4046
MOL_WEIGHT  145006.9179
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFAFS SYDMSWVRQA PGKGLDWVAT ISGGGRYTYY
            PDSVKGRFTI SRDNSKNNLY LQMNSLRAED TALYYCANRY GEAWFAYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKKVEPKS CDKTHTCPPC PAPEAAGAPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            DIQMTQSPSS MSASVGDRVT FTCRASQDIN TYLSWFQQKP GKSPKTLIYR ANRLVSGVPS
            RFSGSGSGQD YTLTISSLQP EDMATYYCLQ YDEFPLTFGA GTKLELKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2350298-92-7
///
ENTRY       D12199                      Drug
NAME        Plutavimab (USAN)
FORMULA     C6372H9888N1706O2007S46
EXACT_MASS  143891.1271
MOL_WEIGHT  143979.9071
SEQUENCE    (Heavy chain)
            EVQLVESGGG LIQPGGSLRL SCAASGFTVS SNYMSWVRQA PGKGLEWVSI IYPGGSTEYA
            DSVKGRFTIS RDNSRNTLYL QMNSLRAEDT AVYYCARELG YYGMDVWGQG TTVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP APEAAGGPSV
            FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS TWLVWYQQKP GKAPNLLIYG ASSLQSGVPS
            	RFSGSGSGTD FTLTISSLQP EDFATYYCQQ ANAYPYTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H220-L214, H144-H200, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'95, H'220-L'214, H'144-H'200, H'261-H'321, H'367-H'425, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2529854-88-2
///
ENTRY       D12200                      Drug
NAME        Sisunatovir (USAN/INN)
FORMULA     C23H22F4N4O
EXACT_MASS  446.173
MOL_WEIGHT  446.4406
REMARK      Chemical structure group: DG03171
EFFICACY    Antiviral, Fusion protein inhibitor
COMMENT     Treatment of respiratory syncytial virus infection
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 1903763-82-5
            PDB-CCD: WVA
ATOM        32
            1   C8x C     9.4500  -15.8200
            2   C8y C     9.4500  -17.2200
            3   C8x C    10.6400  -17.9200
            4   C8y C    11.9000  -17.2200
            5   C8y C    11.9000  -15.8200
            6   C8x C    10.6400  -15.1200
            7   N5x N    13.2300  -17.6400
            8   C8y C    14.0000  -16.5200
            9   N4y N    13.2300  -15.4000
            10  C1b C     8.2600  -17.9200
            11  N1a N     7.0700  -17.2200
            12  C1b C    13.6500  -14.0700
            13  C1b C    15.0500  -13.7900
            14  C1b C    15.9600  -14.8400
            15  C1b C    15.4000  -16.5200
            16  C1d C    17.3600  -14.5600
            17  N1y N    16.1000  -17.7100
            18  C5x C    15.6800  -19.0400
            19  C1z C    16.8000  -19.8800
            20  C8y C    17.9200  -19.1100
            21  C8y C    17.5000  -17.7100
            22  C8x C    19.2500  -19.3900
            23  C8x C    20.2300  -18.3400
            24  C8y C    19.7400  -17.0100
            25  C8x C    18.4100  -16.7300
            26  O5x O    14.3500  -19.3900
            27  C1x C    16.1000  -21.0700
            28  C1x C    17.5000  -21.0700
            29  X   F    20.6554  -15.9507
            30  X   F    18.7123  -14.1977
            31  X   F    16.9977  -13.2077
            32  X   F    17.7223  -15.9123
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16    8  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   17  21 1
            24   20  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   21  25 2
            29   18  26 2
            30   27  28 1
            31   28  19 1
            32   19  27 1
            33   24  29 1
            34   16  30 1
            35   16  31 1
            36   16  32 1
///
ENTRY       D12201                      Drug
NAME        Sisunatovir hydrochloride (USAN)
FORMULA     C23H22F4N4O. HCl
EXACT_MASS  482.1497
MOL_WEIGHT  482.9015
REMARK      Chemical structure group: DG03171
EFFICACY    Antiviral, Fusion protein inhibitor
COMMENT     Treatment of respiratory syncytial virus infection
TARGET      RSV F protein [KO:K19261]
DBLINKS     CAS: 1903763-83-6
ATOM        33
            1   C8x C    14.2559  -14.8879
            2   C8y C    14.2559  -16.2924
            3   C8x C    15.4497  -16.9947
            4   C8y C    16.7138  -16.2924
            5   C8y C    16.7138  -14.8879
            6   C8x C    15.4497  -14.1857
            7   N5x N    18.0480  -16.7138
            8   C8y C    18.8205  -15.5902
            9   N4y N    18.0480  -14.4666
            10  C1b C    12.9918  -16.9947
            11  N1a N    11.7980  -16.2924
            12  C1b C    18.4694  -13.1323
            13  C1b C    19.8739  -12.8514
            14  C1b C    20.7868  -13.9048
            15  C1b C    20.2250  -15.5902
            16  C1d C    22.1913  -13.6239
            17  N1y N    20.9273  -16.7840
            18  C5x C    20.5059  -18.1183
            19  C1z C    21.6295  -18.9610
            20  C8y C    22.7531  -18.1885
            21  C8y C    22.3318  -16.7840
            22  C8x C    24.0874  -18.4694
            23  C8x C    25.0705  -17.4160
            24  C8y C    24.5790  -16.0817
            25  C8x C    23.2447  -15.8008
            26  O5x O    19.1716  -18.4694
            27  C1x C    20.9273  -20.1548
            28  C1x C    22.3318  -20.1548
            29  X   F    25.4919  -15.0284
            30  X   F    23.5256  -13.2727
            31  X   F    21.8402  -12.2194
            32  X   F    22.5424  -14.9581
            33  X   Cl   14.7000  -19.8800
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16    8  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   17  21 1
            24   20  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   21  25 2
            29   18  26 2
            30   27  28 1
            31   28  19 1
            32   19  27 1
            33   24  29 1
            34   16  30 1
            35   16  31 1
            36   16  32 1
///
ENTRY       D12202                      Drug
NAME        Toripalimab (USAN/INN)
FORMULA     C6548H10104N1728O2054S44
EXACT_MASS  147216.7017
MOL_WEIGHT  147307.4946
SEQUENCE    (Heavy chain)
            QGQLVQSGAE VKKPGASVKV SCKASGYTFT DYEMHWVRQA PIHGLEWIGV IESETGGTAY
            NQKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYCAREG ITTVATTYYW YFDVWGQGTT
            VTVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPEFL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSQEDPEVQF NWYVDGVEVH NAKTKPREEQ
            FNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KGLPSSIEKT ISKAKGQPRE PQVYTLPPSQ
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS
            RWQEGNVFSC SVMHEALHNH YTQKSLSLSL GK
            (Light chain)
            DVVMTQSPLS LPVTLGQPAS ISCRSSQSIV HSNGNTYLEW YLQKPGQSPQ LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQGSHVP LTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide brige: H22-H96, H139-L219, H152-H208, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'139-L'219, H'152-H'208, H'266-H'326, H'372-H'430, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 1924598-82-2
///
ENTRY       D12203                      Drug
NAME        Tovinontrine (USAN/INN)
FORMULA     C21H26N6O2
EXACT_MASS  394.2117
MOL_WEIGHT  394.4701
EFFICACY    Phosphodiesterase 9 inhibitor
COMMENT     Treatment of sickle cell disease and beta thalassemia
TARGET      PDE9 [HSA:5152] [KO:K13761]
DBLINKS     CAS: 2062661-53-2
ATOM        29
            1   N4y N    14.2800  -15.9600
            2   C8y C    14.2800  -17.3600
            3   C8y C    15.4700  -18.0600
            4   N4x N    16.7300  -17.3600
            5   C8y C    16.7300  -15.9600
            6   C8x C    15.4700  -15.2600
            7   O5x O    15.4700  -19.4600
            8   C8y C    12.9500  -15.5400
            9   N5x N    12.1100  -16.6600
            10  C8x C    12.9500  -17.7800
            11  C1y C    12.5300  -14.2100
            12  C1x C    13.5100  -13.1600
            13  C1x C    13.0200  -11.8300
            14  O2x O    11.6900  -11.5500
            15  C1x C    10.7100  -12.6000
            16  C1x C    11.1300  -13.9300
            17  C1y C    17.9200  -15.2600
            18  C1x C    19.2500  -15.6800
            19  N1y N    20.0900  -14.5600
            20  C1x C    19.2500  -13.4400
            21  C1y C    17.9200  -13.8600
            22  C1b C    21.4900  -14.5600
            23  C8y C    22.1900  -13.3700
            24  N5x N    23.5900  -13.3700
            25  C8x C    24.2900  -12.1100
            26  C8x C    23.5900  -10.9200
            27  C8x C    22.1900  -10.9200
            28  N5x N    21.4900  -12.1100
            29  C1a C    16.8000  -13.0200
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 2
            8     1   8 1
            9     8   9 2
            10    2  10 2
            11   11   8 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18    9  10 1
            19   17   5 1 #Up
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   21  29 1 #Down
///
ENTRY       D12204            Mixture   Drug
NAME        Oxypetazoline hydrochloride and chlorpheniramine maleate
COMPONENT   Cyclopentolate hydrochloride [DR:D01002], (Chlorpheniramine maleate [DR:D00665] | Dexchlorpheniramine maleate [DR:D00668])
EFFICACY    Antiallergic
///
ENTRY       D12205                      Drug
NAME        Pneumococcal 15-valent conjugate vaccine;
            Vaxneuvance (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AL02
            Product: D12205<US>
EFFICACY    Active immunization (pneumococcal)
  DISEASE   Prevention of invasive disease caused by Streptococcus pneumoniae serotypes 1, 3, 4, 5, 6A, 6B, 7F, 9V, 14, 18C, 19A, 19F, 22F, 23F and 33F [DS:H01321]
COMMENT     Streptococcus pneumoniae serotypes 1, 3, 4, 5, 6A, 6B, 7F, 9V, 14, 18C, 19A, 19F, 22F, 23F and 33F
INTERACTION  
///
ENTRY       D12206                      Drug
NAME        Tick-borne encephalitis vaccine;
            Ticovac (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07BA01
            Product: D12206<US>
EFFICACY    Active immunization (tick-borne encephalitis virus)
  DISEASE   Tick-borne encephalitis [DS:H00380]
COMMENT     Prepared from tick-borne encephalitis (TBE) virus propagated in chick embryo fibroblast cells.
INTERACTION  
///
ENTRY       D12207                      Drug
NAME        Pneumococcal 20-valent conjugate vaccine;
            Prevnar 20 (TN);
            Apexxnar (TN)
CLASS       Vaccine
             DG01686  Inactivated vaccine
REMARK      ATC code: J07AL02
            Product: D12207<US>
EFFICACY    Active immunization (pneumococcal)
  DISEASE   Prevention of pneumonia and invasive disease caused by Streptococcus pneumoniae serotypes 1, 3, 4, 5, 6A, 6B, 7F, 8, 9V, 10A, 11A, 12F, 14, 15B, 18C, 19A, 19F, 22F, 23F, and 33F [DS:H01321]
COMMENT     Streptococcus pneumoniae serotypes 1, 3, 4, 5, 6A, 6B, 7F, 8, 9V, 10A, 11A, 12F, 14, 15B, 18C, 19A, 19F, 22F, 23F, and 33F
INTERACTION  
///
ENTRY       D12208                      Drug
NAME        Gefurulimab (USAN)
FORMULA     C1230H1878N356O391S8
EXACT_MASS  28147.5779
MOL_WEIGHT  28164.7429
SEQUENCE    EVQLVESGGG LVKPGGSLRL SCAASGRPVS NYAAAWFRQA PGKEREFVSA INWQKTATYA
            DSVKGRFTIS RDNAKNSLYL QMNSLRAEDT AVYYCAAVFR VVAPKTQYDY DYWGQGTLVT
            VSSGGGGAGG GGAGGGGSEV QLVESGGGLV QPGGSLRLSC AASGRAHSDY AMAWFRQAPG
            QEREFVAGIG WSGGDTLYAD SVRGRFTNSR DNSKNTLYLQ MNSLRAEDTA VYYCAARQGQ
            YIYSSMRSDS YDYWGQGTLV TVSS
            (Disulfide bridge: 22-95, 160-234)
  TYPE      Peptide
EFFICACY    Anti-complement C5 antibody
COMMENT     Monoclonal antibody
            Treatment of diseases caused by complement activation
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 2456407-94-4
///
ENTRY       D12209                      Drug
NAME        Ozuriftamab (USAN)
FORMULA     C6434H9948N1710O2019S44
EXACT_MASS  144879.6037
MOL_WEIGHT  144968.9365
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLRI SCKGSGYTFT EYTMHWVRQA PGQGLEWMGG INTNNGGTGY
            NQKFKGRVTI SADKSISTAY LQWSSLKASD TAMYYCAHGS LYSYGNSYFD YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP G
            (Light chain)
            AIQLTQSPSS LSASVGDRVT ITCSATSSVS YMHWYLQKPG QSPQLLIYGT SNLASGVPDR
            FSGSGSGTDF TLKISRVEAE DVGVYYCQQR SSYPFTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L213, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'213, H'266-H'326, H'372-H'430, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
            Treatment of cancers expressing the receptor tyrosine kinase orphan receptor 2 (ROR2) protein
TARGET      ROR2 [HSA:4920] [KO:K05123]
DBLINKS     CAS: 2460399-44-2
///
ENTRY       D12210                      Drug
NAME        Ozuriftmab vedotin (USAN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      ROR2 [HSA:4920] [KO:K05123]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 2460400-11-5
///
ENTRY       D12211                      Drug
NAME        Ivarmacitinib (USAN)
FORMULA     C18H22N8O2S
EXACT_MASS  414.1586
MOL_WEIGHT  414.4847
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03175
EFFICACY    Anti-inflammatory disease, Autoimmune disease treatment
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1445987-21-2
ATOM        29
            1   C8x C     9.9400  -22.2600
            2   N5x N     9.9400  -20.8600
            3   C8y C    11.1300  -20.1600
            4   C8y C    12.3900  -20.8600
            5   C8y C    12.3900  -22.2600
            6   N5x N    11.1300  -22.9600
            7   C8x C    13.7200  -20.4400
            8   C8x C    14.4900  -21.5600
            9   N4x N    13.7200  -22.6800
            10  N1c N    11.1300  -18.7600
            11  C1a C     9.9400  -18.0600
            12  C1y C    12.3200  -18.0600
            13  C1x C    12.5300  -16.6600
            14  C1y C    13.8600  -16.3800
            15  C1y C    14.5600  -17.5700
            16  C1x C    13.6500  -18.6200
            17  C1x C    14.8400  -15.3300
            18  N1y N    16.1000  -15.8900
            19  C1x C    15.9600  -17.2900
            20  C5a C    17.2900  -15.1900
            21  N1b N    18.4800  -15.8900
            22  O5a O    17.2900  -13.7900
            23  C8y C    19.6700  -15.1900
            24  S2x S    19.6700  -13.7900
            25  N5x N    21.0000  -13.3000
            26  C8y C    21.8400  -14.4900
            27  N5x N    21.0700  -15.6100
            28  O2a O    23.2400  -14.4900
            29  C1a C    23.9351  -13.2747
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 1
            13   12  10 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   15  19 1
            23   18  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   23  27 2
            32   26  28 1
            33   28  29 1
///
ENTRY       D12212                      Drug
NAME        Ivarmacitinib sulfate (USAN)
FORMULA     C18H22N8O2S. H2SO4
EXACT_MASS  512.126
MOL_WEIGHT  512.5632
CLASS       Anti-inflammatory
             DG01985  Disease modifying anti-rheumatic drug (DMARD)
              DG02020  JAK inhibitor
REMARK      Chemical structure group: DG03175
EFFICACY    Anti-inflammatory disease, Autoimmune disease treatment
TARGET      JAK1 [HSA:3716] [KO:K11217]
INTERACTION  
DBLINKS     CAS: 1639419-51-4
ATOM        34
            1   C8x C    11.6368  -20.3293
            2   N5x N    11.6368  -18.9273
            3   C8y C    12.8285  -18.2263
            4   C8y C    14.0903  -18.9273
            5   C8y C    14.0903  -20.3293
            6   N5x N    12.8285  -21.0303
            7   C8x C    15.4222  -18.5067
            8   C8x C    16.1934  -19.6283
            9   N4x N    15.4222  -20.7499
            10  N1c N    12.8285  -16.8243
            11  C1a C    11.6368  -16.1233
            12  C1y C    14.0202  -16.1233
            13  C1x C    14.2305  -14.7212
            14  C1y C    15.5624  -14.4408
            15  C1y C    16.2635  -15.6325
            16  C1x C    15.3521  -16.6841
            17  C1x C    16.5439  -13.3893
            18  N1y N    17.8057  -13.9501
            19  C1x C    17.6655  -15.3521
            20  C5a C    18.9974  -13.2491
            21  N1b N    20.1891  -13.9501
            22  O5a O    18.9974  -11.8471
            23  C8y C    21.3808  -13.2491
            24  S2x S    21.3808  -11.8471
            25  N5x N    22.7128  -11.3564
            26  C8y C    23.5540  -12.5481
            27  N5x N    22.7829  -13.6697
            28  O2a O    24.9560  -12.5481
            29  C1a C    25.6570  -11.3564
            30  S4a S    25.1300  -19.8100
            31  O1d O    23.7300  -19.8100
            32  O1d O    26.5300  -19.8100
            33  O1d O    25.1300  -18.4100
            34  O1d O    25.1300  -21.2100
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    3  10 1
            12   10  11 1
            13   12  10 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   14  17 1
            20   17  18 1
            21   18  19 1
            22   15  19 1
            23   18  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   23  27 2
            32   26  28 1
            33   28  29 1
            34   30  31 1
            35   30  32 1
            36   30  33 2
            37   30  34 2
///
ENTRY       D12213                      Drug
NAME        Tolebrutinib (USAN/INN)
FORMULA     C26H25N5O3
EXACT_MASS  455.1957
MOL_WEIGHT  455.5084
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of multiple sclerosis
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1971920-73-6
ATOM        34
            1   C8x C    12.5034  -16.3433
            2   N5x N    12.5034  -17.7402
            3   C8y C    13.6909  -18.4388
            4   C8y C    14.9481  -17.7402
            5   C8y C    14.9481  -16.3433
            6   C8x C    13.6909  -15.6448
            7   N1a N    13.6909  -19.8356
            8   N4y N    16.2752  -18.1593
            9   C8y C    17.0435  -17.0418
            10  N4y N    16.2752  -15.9243
            11  O5x O    18.4404  -17.0418
            12  C1y C    16.7641  -14.5971
            13  C8y C    17.4626  -18.8578
            14  C8x C    17.4626  -20.2547
            15  C8x C    18.6499  -20.9531
            16  C8y C    19.9072  -20.2547
            17  C8x C    19.9072  -18.8578
            18  C8x C    18.6499  -18.1593
            19  O2a O    21.0946  -20.9531
            20  C8y C    22.2819  -20.2547
            21  C8x C    23.4694  -20.9531
            22  C8x C    24.7266  -20.2547
            23  C8x C    24.7266  -18.8578
            24  C8x C    23.5392  -18.1593
            25  C8x C    22.2819  -18.8578
            26  C1x C    18.1542  -14.3575
            27  N1y N    18.6375  -13.0454
            28  C1x C    17.7429  -11.9709
            29  C1x C    16.3527  -12.2105
            30  C1x C    15.8694  -13.5226
            31  C5a C    20.0388  -12.8032
            32  C2b C    20.9398  -13.8847
            33  O5a O    20.5275  -11.4742
            34  C2a C    22.3458  -13.6412
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 2
            13   12  10 1 #Down
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   16  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   18  13 1
            28   13   8 1
            29   12  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   12  30 1
            35   27  31 1
            36   31  32 1
            37   31  33 2
            38   32  34 2
///
ENTRY       D12214                      Drug
NAME        Esmethadone (USAN);
            Dextromethadone
FORMULA     C21H27NO
EXACT_MASS  309.2093
MOL_WEIGHT  309.4452
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Chemical structure group: DG03176
EFFICACY    Antidepressant, NMDA receptor antagonist
COMMENT     Treatment of depression
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 5653-80-5
ATOM        23
            1   C8x C    15.4649  -17.4942
            2   C8x C    15.4649  -18.8937
            3   C8x C    16.6545  -19.5935
            4   C8x C    17.8441  -18.8937
            5   C8y C    17.8441  -17.4942
            6   C8x C    16.6545  -16.8644
            7   C8x C    20.1533  -18.8937
            8   C8y C    20.1533  -17.4942
            9   C1d C    18.9637  -16.8644
            10  C8x C    21.3429  -19.5935
            11  C8x C    22.5325  -18.8937
            12  C8x C    22.5325  -17.4942
            13  C8x C    21.3429  -16.8644
            14  C1b C    18.9637  -15.4649
            15  C1c C    20.1533  -14.7651
            16  C5a C    17.0044  -15.7448
            17  C1a C    21.3429  -15.4649
            18  N1c N    20.1533  -13.5055
            19  C1a C    21.3429  -12.8058
            20  C1a C    18.9637  -12.8058
            21  O5a O    17.0044  -14.4152
            22  C1b C    15.8148  -16.4445
            23  C1a C    14.6951  -15.7448
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1 #Up
            19   15  18 1
            20   18  19 1
            21   18  20 1
            22   16  21 2
            23   16  22 1
            24   22  23 1
///
ENTRY       D12215                      Drug
NAME        Esmethadone hydrochloride (USAN);
            Dextromethadone hydrochloride
FORMULA     C21H27NO. HCl
EXACT_MASS  345.1859
MOL_WEIGHT  345.9061
CLASS       Neuropsychiatric agent
             DG01498  NMDA receptor antagonist
REMARK      Chemical structure group: DG03176
EFFICACY    Antidepressant, NMDA receptor antagonist
COMMENT     Treatment of depression
TARGET      GRIN (NMDAR) [HSA:2902 2903 2904 2905 2906] [KO:K05208 K05209 K05210 K05211 K05212]
INTERACTION  
DBLINKS     CAS: 15284-15-8
ATOM        24
            1   X   Cl   23.8823  -15.7122
            2   C8x C    14.1059  -17.5278
            3   C8x C    14.1059  -18.9245
            4   C8x C    15.2931  -19.6228
            5   C8x C    16.4802  -18.9245
            6   C8y C    16.4802  -17.5278
            7   C8x C    15.2931  -16.8994
            8   C8x C    18.7846  -18.9245
            9   C8y C    18.7846  -17.5278
            10  C1d C    17.5975  -16.8994
            11  C8x C    19.9718  -19.6228
            12  C8x C    21.1589  -18.9245
            13  C8x C    21.1589  -17.5278
            14  C8x C    19.9718  -16.8994
            15  C1b C    17.5975  -15.5027
            16  C1c C    18.7846  -14.8044
            17  C5a C    15.6422  -15.7821
            18  C1a C    19.9718  -15.5027
            19  N1c N    18.7846  -13.4776
            20  C1a C    19.9718  -12.7793
            21  C1a C    17.5975  -12.7793
            22  O5a O    15.6422  -14.4553
            23  C1b C    14.4551  -16.4804
            24  C1a C    13.3378  -15.7821
BOND        24
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14    9  14 2
            15   10  15 1
            16   15  16 1
            17   10  17 1
            18   16  18 1 #Up
            19   16  19 1
            20   19  20 1
            21   19  21 1
            22   17  22 2
            23   17  23 1
            24   23  24 1
///
ENTRY       D12216                      Drug
NAME        Imlunestrant (USAN)
FORMULA     C29H24F4N2O3
EXACT_MASS  524.1723
MOL_WEIGHT  524.5061
REMARK      Chemical structure group: DG03177
EFFICACY    Antineoplastic
DBLINKS     CAS: 2408840-26-4
ATOM        38
            1   C8y C    15.3300  -16.8000
            2   C8y C    15.3300  -15.4000
            3   N5x N    14.1400  -14.7000
            4   C8x C    12.8800  -15.4000
            5   C8y C    12.8800  -16.8000
            6   C8y C    14.1400  -17.5000
            7   C8x C    16.5200  -17.5000
            8   C8x C    17.7800  -16.8000
            9   C8y C    17.7800  -15.4000
            10  C8x C    16.5200  -14.7000
            11  O1a O    18.9700  -14.7000
            12  C8y C    11.6900  -17.5000
            13  C8y C    11.6900  -18.9000
            14  O2x O    12.8800  -19.6000
            15  C1y C    14.1400  -18.9000
            16  C8x C    10.5000  -16.8000
            17  C8x C     9.2400  -17.5000
            18  C8y C     9.2400  -18.9000
            19  C8x C    10.5000  -19.6000
            20  C1d C     8.0500  -19.6000
            21  X   F     6.7900  -20.3000
            22  X   F     8.7500  -20.7900
            23  X   F     7.3500  -18.4100
            24  C8y C    15.3300  -19.6000
            25  C8x C    15.3300  -21.0000
            26  C8x C    16.5900  -21.7000
            27  C8y C    17.7800  -21.0000
            28  C8x C    17.7800  -19.6000
            29  C8x C    16.5900  -18.9000
            30  O2a O    18.9700  -21.7000
            31  C1b C    20.1600  -21.0000
            32  C1b C    21.3500  -21.7000
            33  N1y N    22.5400  -21.0000
            34  C1x C    23.8700  -21.3500
            35  C1y C    24.2200  -20.0200
            36  C1x C    22.8900  -19.6700
            37  C1b C    25.4800  -19.3200
            38  X   F    26.6700  -20.0200
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    6  15 1
            18   12  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   13  19 2
            23   18  20 1
            24   20  21 1
            25   20  22 1
            26   20  23 1
            27   15  24 1 #Up
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   33  36 1
            42   35  37 1
            43   37  38 1
///
ENTRY       D12217                      Drug
NAME        Imlunestrant tosylate (USAN)
FORMULA     C29H24F4N2O3. C7H8O3S
EXACT_MASS  696.1917
MOL_WEIGHT  696.7077
REMARK      Chemical structure group: DG03177
DBLINKS     CAS: 2408840-41-3
ATOM        49
            1   C8y C    17.2290  -14.7777
            2   C8y C    17.2290  -13.3770
            3   N5x N    16.0383  -12.6766
            4   C8x C    14.7777  -13.3770
            5   C8y C    14.7777  -14.7777
            6   C8y C    16.0383  -15.4780
            7   C8x C    18.4196  -15.4780
            8   C8x C    19.6802  -14.7777
            9   C8y C    19.6802  -13.3770
            10  C8x C    18.4196  -12.6766
            11  O1a O    20.8708  -12.6766
            12  C8y C    13.5871  -15.4780
            13  C8y C    13.5871  -16.8788
            14  O2x O    14.7777  -17.5791
            15  C1y C    16.0383  -16.8788
            16  C8x C    12.3964  -14.7777
            17  C8x C    11.1358  -15.4780
            18  C8y C    11.1358  -16.8788
            19  C8x C    12.3964  -17.5791
            20  C1d C     9.9452  -17.5791
            21  X   F     8.6845  -18.2795
            22  X   F    10.6455  -18.7698
            23  X   F     9.2448  -16.3885
            24  C8y C    17.2290  -17.5791
            25  C8x C    17.2290  -18.9799
            26  C8x C    18.4896  -19.6802
            27  C8y C    19.6802  -18.9799
            28  C8x C    19.6802  -17.5791
            29  C8x C    18.4896  -16.8788
            30  O2a O    20.8708  -19.6802
            31  C1b C    22.0615  -18.9799
            32  C1b C    23.2521  -19.6802
            33  N1y N    24.4427  -18.9799
            34  C1x C    25.7734  -19.3300
            35  C1y C    26.1236  -17.9994
            36  C1x C    24.7929  -17.6492
            37  C1b C    27.3842  -17.2990
            38  X   F    28.5749  -17.9994
            39  C8x C    30.5900  -16.2400
            40  C8x C    30.5900  -17.6400
            41  C8y C    31.8024  -18.3400
            42  C8x C    33.0149  -17.6400
            43  C8x C    33.0149  -16.2400
            44  C8y C    31.8024  -15.5400
            45  C1a C    31.8024  -19.7398
            46  S4a S    31.8024  -14.1402
            47  O1d O    30.4024  -14.1402
            48  O1d O    33.2024  -14.1402
            49  O1d O    31.8024  -12.7402
BOND        54
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13    5  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17    6  15 1
            18   12  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   13  19 2
            23   18  20 1
            24   20  21 1
            25   20  22 1
            26   20  23 1
            27   15  24 1 #Up
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   24  29 1
            34   27  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   33  36 1
            42   35  37 1
            43   37  38 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   39  44 1
            50   41  45 1
            51   44  46 1
            52   46  47 2
            53   46  48 2
            54   46  49 1
///
ENTRY       D12218                      Drug
NAME        Valiltramiprosate (USAN)
FORMULA     C8H18N2O4S
EXACT_MASS  238.0987
MOL_WEIGHT  238.3045
EFFICACY    Dementia therapeutic agent
COMMENT     Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 1034190-08-3
ATOM        15
            1   C1c C    14.4200  -16.1700
            2   C5a C    15.6100  -16.8700
            3   N1b N    16.8700  -16.1700
            4   C1b C    18.0600  -16.8700
            5   C1b C    19.2500  -16.1700
            6   C1b C    20.4400  -16.8700
            7   S4a S    21.7000  -16.1700
            8   O5a O    15.6100  -18.2700
            9   O1d O    22.8900  -16.8700
            10  O1d O    22.8900  -15.4700
            11  O1d O    20.4400  -15.4700
            12  C1c C    13.2300  -16.8700
            13  C1a C    12.0400  -16.1700
            14  C1a C    13.2300  -18.2700
            15  N1a N    14.4200  -14.7700
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11    1  12 1
            12   12  13 1
            13   12  14 1
            14    1  15 1 #Down
///
ENTRY       D12219                      Drug
NAME        Mecbotamab (USAN)
FORMULA     C6954H10768N1842O2139S48
EXACT_MASS  155841.704
MOL_WEIGHT  155938.0837
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGATVKI SCKVSGYSFW GATMNWIRQP PGKGLEWIGL IKPSNGGTSY
            NQKFKGRVTI SADKSISTAY LQWSSLKASD TAMYYCAHGH YESYEAMDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVV SAVAWYQQKP GQAPRLLIYW QDTRHTGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQE HFSPPLTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-AXL antibody
COMMENT     Monoclonal antibody
            Treatment of cancers expressing the AXL transmembrane receptor protein
TARGET      AXL [HSA:558] [KO:K05115]
DBLINKS     CAS: 2460400-28-4
///
ENTRY       D12220                      Drug
NAME        Mecbotamab vedotin
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
            Treatment of cancers expressing the AXL transmembrane receptor protein
TARGET      AXL [HSA:558] [KO:K05115]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 2460400-64-8
///
ENTRY       D12221                      Drug
NAME        Olitigaltin (USAN)
FORMULA     C28H30F2N6O8S
EXACT_MASS  648.1814
MOL_WEIGHT  648.635
EFFICACY    Antifibrotic, Galectin-3 inhibitor
TARGET      LGALS3 [HSA:3958] [KO:K06831]
DBLINKS     CAS: 1450824-22-2
            PDB-CCD: TD2
ATOM        45
            1   C1y C     9.7300  -13.3700
            2   C1y C     9.7300  -14.7700
            3   C1y C    10.9424  -15.4700
            4   O2x O    12.1549  -14.7700
            5   C1y C    12.1549  -13.3700
            6   C1y C    10.9424  -12.6700
            7   S2a S    13.3860  -12.6590
            8   C1y C    14.5912  -13.3547
            9   O2x O    14.5916  -14.7696
            10  C1y C    15.8042  -15.4693
            11  C1y C    17.0165  -14.7689
            12  C1y C    17.0160  -13.3539
            13  C1y C    15.8034  -12.6543
            14  C1b C    10.9424  -16.8698
            15  O1a O     9.7132  -17.5797
            16  C1b C    15.8046  -16.8699
            17  O1a O    17.0288  -17.5763
            18  O1a O    18.2247  -15.4660
            19  O1a O     8.5176  -15.4700
            20  N4y N    18.2168  -12.6603
            21  O1a O    15.8032  -11.2701
            22  O1a O    10.9424  -11.2702
            23  N4y N     8.5176  -12.6700
            24  N5x N     8.3715  -11.2802
            25  N5x N     7.0046  -10.9896
            26  C8y C     6.3058  -12.1998
            27  C8x C     7.2409  -13.2384
            28  C8y C     4.9099  -12.3465
            29  C8x C     4.0709  -11.1919
            30  C8y C     2.6786  -11.3384
            31  C8x C     2.1093  -12.6175
            32  C8x C     2.9483  -13.7721
            33  C8x C     4.3407  -13.6256
            34  X   F     1.8500  -10.1981
            35  C8x C    19.4853  -13.2249
            36  C8y C    20.4143  -12.1929
            37  N5x N    19.7199  -10.9905
            38  N5x N    18.3617  -11.2794
            39  C8y C    21.8306  -12.3418
            40  C8x C    22.3936  -13.6059
            41  C8x C    23.7859  -13.7521
            42  C8x C    24.6087  -12.6194
            43  C8y C    24.0458  -11.3554
            44  C8x C    22.6534  -11.2091
            45  X   F    24.8873  -10.1962
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    3  14 1 #Down
            16   14  15 1
            17   10  16 1 #Up
            18   16  17 1
            19   11  18 1 #Up
            20    2  19 1 #Down
            21   12  20 1
            22   13  21 1 #Down
            23    6  22 1 #Up
            24    1  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   23  27 1
            30   26  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   28  33 1
            37   30  34 1
            38   20  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   20  38 1
            43   36  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   39  44 1
            50   43  45 1
///
ENTRY       D12222                      Drug
NAME        Linvoseltamab (USAN)
FORMULA     C6455H9955N1721O2039S47
EXACT_MASS  145708.5068
MOL_WEIGHT  145798.4735
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NFWMTWVRQA PGKGLEWVAN MNQDGSEKYY
            VDSVKGRFTI SRDNAKSSLY LQMNSLRAED TAVYYCARDR EYCISTSCYD DFDYWGQGTL
            TVSSASTKG PSVFPLAPCS RSTSESTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            LQSSGLYSL SSVVTVPSSS LGTKTYTCNV DHKPSNTKVD KRVESKYGPP CPPCPAPPVA
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SQEDPEVQFN WYVDGVEVHN AKTKPREEQF
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK GLPSSIEKTI SKAKGQPREP QVYTLPPSQE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSRLTVDKSR
            WQEGNVFSCS VMHEALHNHY TQKSLSLSLG K
            (heavy chain)
            EVQLVESGGG LVQPGRSLRL SCAASGFTFD DYSMHWVRQA PGKGLEWVSG ISWNSGSKGY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TALYYCAKYG SGYGKFYHYG LDVWGQGTTV
            TVSSASTKGP SVFPLAPCSR STSESTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTKTYTCNVD HKPSNTKVDK RVESKYGPPC PPCPAPPVAG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS QEDPEVQFNW YVDGVEVHNA KTKPREEQFN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKG LPSSIEKTIS KAKGQPREPQ VYTLPPSQEE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW
            QEGNVFSCSV MHEALHNRFT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SYLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H103-H108, H139-L215, H152-H208, H231-h230, H234-h233, H265-H325, H371-H429, h22-h96, h138-L'215, h151-h207, h264-h324, h370-h428, L23-L88, L135-H195, L723-L'88, L'135-L'195)
  TYPE      Peptide
EFFICACY    Anti-TNFRSF17 antibody
COMMENT     Monoclonal antibody
            Treatment of plasma cell disorders
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
DBLINKS     CAS: 2408319-25-3
///
ENTRY       D12223                      Drug
NAME        Rosnilimab (USAN)
FORMULA     C6534H10006N1714O2026S42
EXACT_MASS  146242.0901
MOL_WEIGHT  146332.3596
SEQUENCE    (Heavy chain)
            QVQLVQSGSE LKKPGASVKV SCKASNYTFT DYSMHWVRQA PGQGLEWMGW INIETYYPTY
            ADQFKGRFAF SLDTSVSTAY LQISSLKAED TAVYYCARDY YGRFYYAMDY WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCTASSSVS SSYFHWYQQK PGQAPRLLIY STSNLASGIP
            ARFSGSGSGT DFTLTISRLE PEDFAVYYCH QYHRSPLTFG GGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L215, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'215, H'265-H'325, H'371-H'429, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody
            Treatment of alopecia areata
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2412764-40-8
///
ENTRY       D12224                      Drug
NAME        Iopofosine I 131 (USAN)
FORMULA     C29H53INO4P
EXACT_MASS  641.2773
MOL_WEIGHT  637.6137
EFFICACY    Antineoplastic, Diagnostic aid (neoplasm), Radioactive agent
DBLINKS     CAS: 873438-88-1
ATOM        36
            1   C8x C    18.5519  -10.8319
            2   C8y C    18.5519  -12.2436
            3   C8x C    19.7519  -12.9495
            4   C8x C    21.0225  -12.2436
            5   C8y C    21.0225  -10.8319
            6   C8x C    19.7519  -10.1260
            7   C1b C    17.3519  -12.9495
            8   X   I    22.2225  -10.1260
            9   C1b C    16.1519  -12.2436
            10  C1b C    14.9519  -12.9495
            11  C1b C    13.7519  -12.2436
            12  C1b C    12.5519  -12.9495
            13  C1b C    11.3519  -12.2436
            14  C1b C    10.1519  -12.9495
            15  C1b C     8.9519  -12.2436
            16  C1b C     7.7519  -12.9495
            17  C1b C     6.5518  -12.2436
            18  C1b C     5.3518  -12.9495
            19  C1b C     4.1518  -12.2436
            20  C1b C     2.9518  -12.9495
            21  C1b C     4.1518  -10.8319
            22  C1b C     5.3518  -10.1260
            23  O2b O     6.5518  -10.8319
            24  P1b P     7.7519  -10.1260
            25  O2b O     8.9519  -10.8319
            26  O1c O     6.7636   -9.1377
            27  O1c O     8.7401   -9.1377 #-
            28  C1b C    10.1519  -10.1260
            29  C1b C    11.3519  -10.8319
            30  N1d N    12.5519  -10.1260 #+
            31  C1a C    13.7519  -10.8319
            32  C1a C    11.5636   -9.1377
            33  C1a C    13.2578   -8.9260
            34  C1b C     2.9518  -10.1260
            35  C1b C     1.7518  -10.8319
            36  C1b C     1.7518  -12.2436
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 1
            33   21  34 1
            34   34  35 1
            35   35  36 1
            36   36  20 1
///
ENTRY       D12225                      Drug
NAME        Mazdutide (USAN)
FORMULA     C210H322N46O67
EXACT_MASS  4560.3203
MOL_WEIGHT  4563.0717
SEQUENCE    HXQGTFTSDY SKYLDEKKAK EFVEWLLEGG PSSG
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
EFFICACY    Antidiabetic, Antiobesity, Glucagon-like peptide 1 (GLP-1) receptor agonist, Glucagon receptor agonist
COMMENT     Treatment of diabetes, NASH and obesity
TARGET      GLP1R [HSA:2740] [KO:K04581]
            GCGR [HSA:2642] [KO:K04583]
INTERACTION  
DBLINKS     CAS: 2259884-03-0
///
ENTRY       D12226            Mixture   Drug
NAME        Relugolix, estradiol and norethindrone acetate;
            Myfembree (TN)
COMPONENT   Relugolix [DR:D10888], (Estradiol [DR:D00105] | Estradiol hemihydrate [DR:D07918]), Norethindrone acetate [DR:D00953]
REMARK      ATC code: H01CC54
            Product: D12226<US>
EFFICACY    Menstruation disorder agent
COMMENT     Management of heavy menstrual bleeding associated with uterine leiomyomas (fibroids)
///
ENTRY       D12227                      Drug
NAME        Dengue tetravalent vaccine, live;
            Dengvaxia (TN)
REMARK      ATC code: J07BX04
            Product: D12227<US>
EFFICACY    Active immunization (dengue virus)
  DISEASE   Dengue disease [DS:H00381]
COMMENT     Dengue virus serotypes 1, 2, 3 and 4
///
ENTRY       D12228                      Drug
NAME        Bepranemab (USAN/INN)
FORMULA     C6482H10008N1702O2045S44
EXACT_MASS  145819.9164
MOL_WEIGHT  145909.8573
SEQUENCE    (Heavy chain)
            EVQLQESGPG LVKPSETLSL TCTVSGFSLT SNDIAWIRQP PGKGLEWMGT IWTDGSTNYN
            TAVQSRVTIS VDTSKNQFSL KLSSVTAADT AVYYCARHRL YYGAFDYWGQ GTMVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVMTQTPLS LSVTPGQPAS ISCRSSQSLE YSDGYTYLEW YLQKPGQSPQ LLIYEVSNRF
            SGVPDRFSGS GSGTDFTLKI SRVEAEDVGV YYCFQATHNP YTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H95, H132-L219, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'95, H'132-L'219, H'201-H'145, H'259-H'319, H'365-H'423, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Anti-tau protein antibody
COMMENT     Monoclonal antibody
            Treatment of progressive supranuclear palsy and Alzheimer's disease
TARGET      MAPT (TAU) [HSA:4137] [KO:K04380]
DBLINKS     CAS: 2244960-75-4
///
ENTRY       D12229                      Drug
NAME        Poziotinib (USAN/INN)
FORMULA     C23H21Cl2FN4O3
EXACT_MASS  490.0975
MOL_WEIGHT  491.3422
REMARK      Chemical structure group: DG03196
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
DBLINKS     CAS: 1092364-38-9
ATOM        33
            1   N1b N    13.4400  -17.3600
            2   C8y C    13.4400  -15.9600
            3   C8y C    14.6300  -15.2600
            4   C8y C    14.6300  -13.8600
            5   N5x N    13.4400  -13.1600
            6   C8x C    12.2500  -13.8600
            7   N5x N    12.2500  -15.2600
            8   C8x C    15.8900  -15.9600
            9   C8y C    17.0800  -15.2600
            10  C8y C    17.0800  -13.8600
            11  C8x C    15.8900  -13.1600
            12  O2a O    18.2700  -15.9600
            13  C1y C    19.4600  -15.2600
            14  C1x C    20.6500  -15.9600
            15  C1x C    21.9100  -15.2600
            16  N1y N    21.9100  -13.8600
            17  C1x C    20.7200  -13.1600
            18  C1x C    19.4600  -13.8600
            19  C5a C    23.1000  -13.1600
            20  C2b C    24.2900  -13.8600
            21  C2a C    25.4800  -13.1600
            22  O5a O    23.1000  -11.7600
            23  O2a O    18.2700  -13.1600
            24  C1a C    18.2700  -11.7600
            25  C8y C    14.6553  -18.0551
            26  C8y C    14.6611  -19.4597
            27  C8y C    15.8764  -20.1547
            28  C8y C    17.0859  -19.4497
            29  C8x C    17.0801  -18.0451
            30  C8x C    15.8648  -17.3501
            31  X   F    13.4284  -20.1785
            32  X   Cl   15.8821  -21.5600
            33  X   Cl   18.3012  -20.1446
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    4  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 2
            24   19  22 2
            25   10  23 1
            26   23  24 1
            27    1  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   26  31 1
            35   27  32 1
            36   28  33 1
///
ENTRY       D12230                      Drug
NAME        Poziotinib hydrochloride (USAN)
FORMULA     C23H21Cl2FN4O3. HCl
EXACT_MASS  526.0742
MOL_WEIGHT  527.8032
REMARK      Chemical structure group: DG03196
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR [HSA:1956] [KO:K04361]
            ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
DBLINKS     CAS: 1429757-68-5
ATOM        34
            1   N1b N    13.2363  -16.8780
            2   C8y C    13.2363  -15.4774
            3   C8y C    14.4269  -14.7770
            4   C8y C    14.4269  -13.3764
            5   N5x N    13.2363  -12.6760
            6   C8x C    12.0457  -13.3764
            7   N5x N    12.0457  -14.7770
            8   C8x C    15.6874  -15.4774
            9   C8y C    16.8780  -14.7770
            10  C8y C    16.8780  -13.3764
            11  C8x C    15.6874  -12.6760
            12  O2a O    18.0686  -15.4774
            13  C1y C    19.2591  -14.7770
            14  C1x C    20.4497  -15.4774
            15  C1x C    21.7103  -14.7770
            16  N1y N    21.7103  -13.3764
            17  C1x C    20.5197  -12.6760
            18  C1x C    19.2591  -13.3764
            19  C5a C    22.9009  -12.6760
            20  C2b C    24.0914  -13.3764
            21  C2a C    25.2820  -12.6760
            22  O5a O    22.9009  -11.2754
            23  O2a O    18.0686  -12.6760
            24  C1a C    18.0686  -11.2754
            25  C8y C    14.4969  -17.5783
            26  C8y C    14.4969  -18.9790
            27  C8y C    15.6874  -19.6793
            28  C8y C    16.8780  -18.9790
            29  C8x C    16.8780  -17.5783
            30  C8x C    15.6874  -16.8780
            31  X   F    13.2363  -19.7494
            32  X   Cl   15.6874  -21.0800
            33  X   Cl   18.1386  -19.6793
            34  X   Cl   25.1300  -19.5300
BOND        36
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     2   7 1
            8     3   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    4  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 2
            24   19  22 2
            25   10  23 1
            26   23  24 1
            27    1  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   26  31 1
            35   27  32 1
            36   28  33 1
///
ENTRY       D12231                      Drug
NAME        Peresolimab (USAN)
FORMULA     C6440H9976N1694O2033S46
EXACT_MASS  145043.6466
MOL_WEIGHT  145133.2374
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKVSGYSLS KYDMSWVRQA PGKGLEWMGI IYTSGYTDYA
            QKFQGRVTMT EDTSTDTAYM ELSSLRSEDT AVYYCATGNP YYTNGFNSWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCQASQSPN NLLAWYQQKP GKAPKLLIYG ASDLPSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQN NYYVGPVSYA FGGGTKVEIK RTVAAPSVFI
            FPPSDEQLKS GTASVVCLLN NFYPREAKVQ WKVDNALQSG NSQESVTEQD SKDSTYSLSS
            TLTLSKADYE KHKVYACEVT HQGLSSPVTK SFNRGEC
            (Disulfide bridge: H22-H95, H146-H202, H222-L217, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'95, H'146-H'202, H'222-L'217, H'263-H'323, H'369-H'427, L23-L88, L137-L197, L'23-L'88, L'1347-L'197)
  TYPE      Peptide
EFFICACY    Immune checkpoint inhibitor
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2411580-63-5
///
ENTRY       D12232                      Drug
NAME        Litifilimab (USAN)
FORMULA     C6504H10020N1714O2047S42
EXACT_MASS  146232.0929
MOL_WEIGHT  146322.1372
SEQUENCE    (Heavy chain)
            DVQLVESGGG LVKPGGSLRL SCAASGFTFS TYTMSWVRQA PGKGLEWVAT ISPGDSFGYY
            YPDSVQGRFT ISRDNAKNSL YLQMNSLRAE DTAVYYCTRD IYYNYGAWFA YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP G
            (Light chain)
            DIQLTQSPSS LSASVGDRVT ITCKASQSVD YDGDSYMNWY QQKPGKAPKL LIYAASTLES
            GVPSRFSGSG SGTDFTLTIS SLQPEDFATY YCQQANEDPR TFGQGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H97, H149-H205, H231-H'231, H234-H'234, H'255-L218, H266-H326, H372-H430, H'22-H'97, H'149-H'205, H'255-L'218, H'266-H'326, H'372-H'430, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Anti-inflammatory disease
COMMENT     Monoclonal antibody (anti-human blood dendritic cell antigen 2)
            Treatment of lupus
TARGET      CLEC4C (CD303) [HSA:170482] [KO:K06723]
DBLINKS     CAS: 2407378-48-5
///
ENTRY       D12233                      Drug
NAME        Quavonlimab (USAN/INN)
FORMULA     C6386H9914N1704O2003S42
EXACT_MASS  143865.4564
MOL_WEIGHT  143953.9924
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DNWMNWVRQA PGKGLEWLAQ IRNKPYNYET
            YYSASVKGRF TISRDDSKNS VYLQMNSLKT EDTGVYYCTA QFAYWGQGTL VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THTCPPCPAP ELLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP PSRDELTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRTSENIY GGLNWYQRKP GKSPKLLIYG ATNLASGVSS
            RFSGSGSGTD YTLTISSLQP EDVATYYCQN VLRSPFTFGS GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H98, H142-H198, H218-L214, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'98, H'142-H'198, H'218-L'214, H'259-H'319, H'365-H'423, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-CTLA4 antibody
COMMENT     Monoclonal antibody
            Treatment of advanced solid tumors
TARGET      CTLA4 (CD152) [HSA:1493] [KO:K06538]
DBLINKS     CAS: 2254059-25-9
///
ENTRY       D12234                      Drug
NAME        Tarlatamab (USAN)
FORMULA     C4664H7139N1259O1454S34
EXACT_MASS  105136.3893
MOL_WEIGHT  105201.3614
SEQUENCE    QVQLQESGPG LVKPSETLSL TCTVSGGSIS SYYWSWIRQP PGKCLEWIGY VYYSGTTNYN
            PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYCASIAV TGFYFDYWGQ GTLVTVSSGG
            GGSGGGGSGG GGSEIVLTQS PGTLSLSPGE RVTLSCRASQ RVNNNYLAWY QQRPGQAPRL
            LIYGASSRAT GIPDRFSGSG SGTDFTLTIS RLEPEDFAVY YCQQYDRSPL TFGCGTKLEI
            KSGGGGSEVQ LVESGGGLVQ PGGSLKLSCA ASGFTFNKYA MNWVRQAPGK GLEWVARIRS
            KYNNYATYYA DSVKDRFTIS RDDSKNTAYL QMNNLKTEDT AVYYCVRHGN FGNSYISYWA
            YWGQGTLVTV SSGGGGSGGG GSGGGGSQTV VTQEPSLTVS PGGTVTLTCG SSTGAVTSGN
            YPNWVQQKPG QAPRGLIGGT KFLAPGTPAR FSGSLLGGKA ALTLSGVQPE DEAEYYCVLW
            YSNRWVFGGG TKLTVLGGGG DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT
            CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PCEEQYGSTY RCVSVLTVLH QDWLNGKEYK
            CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK NQVSLTCLVK GFYPSDIAVE
            WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS
            LSLSPGGGGS GGGGSGGGGS GGGGSGGGGS GGGGSDKTHT CPPCPAPELL GGPSVFLFPP
            KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPCEEQ YGSTYRCVSV
            LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL
            TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSC
            SVMHEALHNH YTQKSLSLSP GK
            (Disulfide bridge: 22-95, 44-234, 156-222, 269-345, 409-477, 506-761, 509-764, 541-601, 572-582, 647-705, 796-856, 827-837, 902-960)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      DLL3 [HSA:10683] [KO:K06051]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2307488-83-9
///
ENTRY       D12235                      Drug
NAME        Osugacestat (USAN)
FORMULA     C26H26F6N4O3
EXACT_MASS  556.1909
MOL_WEIGHT  556.5001
EFFICACY    Antineoplastic, gamma-Secretase inhibitor
TARGET      PSEN1/PSENEN/NCSTN/APH1A [HSA:5663 55851 23385 51107] [KO:K04505 K06170 K06171 K06172]
DBLINKS     CAS: 1401066-79-2
ATOM        39
            1   N1y N    13.8600  -18.9700
            2   C8y C    12.6700  -19.5300
            3   C8y C    12.3200  -20.9300
            4   C2y C    13.1600  -22.1200
            5   C5x C    15.1900  -19.6000
            6   N2x N    14.5600  -22.1200
            7   C1y C    15.4700  -21.0000
            8   C8x C    10.9900  -21.3500
            9   C8x C     9.8700  -20.3700
            10  C8x C    10.2200  -18.9700
            11  C8x C    11.6900  -18.5500
            12  C8y C    12.4600  -23.3100
            13  C1a C    13.8600  -17.5000
            14  O5x O    16.2400  -18.6900
            15  C8x C    11.0600  -23.3100
            16  C8x C    10.3600  -24.5000
            17  C8x C    11.0600  -25.6900
            18  C8x C    12.3900  -25.6900
            19  C8x C    13.0900  -24.5000
            20  N1b N    16.6600  -21.7000
            21  C5a C    17.8500  -21.0000
            22  C1c C    19.0400  -21.7000
            23  O5a O    17.8500  -19.6000
            24  C1c C    20.2581  -21.0099
            25  C1b C    19.0286  -23.1000
            26  C1b C    17.8192  -23.7852
            27  C1d C    17.8774  -25.1994
            28  X   F    16.4774  -25.1994
            29  X   F    19.2774  -25.1994
            30  X   F    17.8774  -26.5994
            31  C1b C    21.4395  -21.7050
            32  C5a C    20.1998  -19.6006
            33  O5a O    18.9831  -18.9634
            34  N1a N    21.4039  -18.8371
            35  C1b C    22.6449  -21.0220
            36  C1d C    23.8161  -21.7109
            37  X   F    25.0285  -22.4109
            38  X   F    23.1161  -22.9233
            39  X   F    24.5161  -20.4985
BOND        41
            1     3   4 1
            2     1   5 1
            3     4   6 2
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    4  12 1
            14    1  13 1
            15    5  14 2
            16   12  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   12  19 1
            22    7  20 1 #Up
            23   20  21 1
            24   22  21 1 #Up
            25   21  23 2
            26   22  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   24  31 1
            34   24  32 1 #Up
            35   32  33 2
            36   32  34 1
            37   31  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1
            41   36  39 1
///
ENTRY       D12236                      Drug
NAME        Runimotamab (USAN)
FORMULA     C6498H10024N1728O2025S42
EXACT_MASS  146008.2791
MOL_WEIGHT  146098.2118
SEQUENCE    (A chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFNIK DTYIHWVRQA PGKGLEWVAR IYPTNGYTRY
            ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYCSRWG GDGFYAMDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYG
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLWC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (B chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYTFT NYYIHWVRQA PGQGLEWIGW IYPGDGNTKY
            NEKFKGRATL TADTSTSTAY LELSSLRSED TAVYYCARDS YSNYYFDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYGS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLSCA VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLVS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (C chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSLL NSRTRKNYLA WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCTQSFIL RTFGQGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDVN TAVAWYQQKP GKAPKLLIYS ASFLYSGVPS
            RFSGSRSGTD FTLTISSLQP EDFATYYCQQ HYTTPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A96, A147-A203, A223-D214, A229-B228, A232-B231, A264-A324, A370-A428, B22-B96, B146-B202, B222-C219, B263-B323, B369-B427, C23-C94, C139-C199, D23-D88, D134-D194)
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      ERBB2 (HER2, CD340) [HSA:2064] [KO:K05083]
            CD3E [HSA:916] [KO:K06451]
DBLINKS     CAS: 2361325-98-4
///
ENTRY       D12237                      Drug
NAME        Zunsemetinib (USAN)
FORMULA     C25H22ClF2N5O3
EXACT_MASS  513.1379
MOL_WEIGHT  513.9237
EFFICACY    Anti-inflammatory disease
COMMENT     Treatment of chronic immuno-inflammatory diseases
TARGET      MAPKAPK2 [HSA:9261] [KO:K04443]
DBLINKS     CAS: 1640282-42-3
ATOM        36
            1   C8y C    12.7400  -13.3000
            2   N5x N    12.7400  -14.7000
            3   C8x C    13.9524  -15.4000
            4   C8x C    15.1649  -14.7000
            5   C8y C    15.1649  -13.3000
            6   N5x N    13.9524  -12.6000
            7   C1d C    11.5276  -12.6000
            8   O1a O    10.3151  -11.9000
            9   C1a C    12.2276  -11.3876
            10  C1a C    10.8276  -13.8124
            11  C8y C    16.3960  -12.5890
            12  C8x C    17.6012  -13.2847
            13  C8y C    18.8135  -12.5846
            14  C8y C    18.8135  -11.1846
            15  C8x C    17.6083  -10.4889
            16  N5x N    16.3959  -11.1890
            17  C1a C    20.0314  -10.4812
            18  N4y N    20.0451  -13.2954
            19  C8y C    20.0453  -14.6998
            20  C8x C    21.2579  -15.3996
            21  C8y C    22.4702  -14.6993
            22  C8y C    22.4699  -13.2950
            23  C8y C    21.2574  -12.5952
            24  O5x O    21.2572  -11.2002
            25  X   Cl   23.6801  -12.5960
            26  C1a C    18.8141  -15.4112
            27  O2a O    23.6829  -15.3992
            28  C1b C    24.8776  -14.7090
            29  C8y C    26.0656  -15.3946
            30  C8y C    26.0659  -16.7998
            31  C8x C    27.2786  -17.4994
            32  C8y C    28.4908  -16.7991
            33  C8x C    28.4904  -15.3939
            34  N5x N    27.2778  -14.6942
            35  X   F    24.8343  -17.5115
            36  X   F    29.7032  -17.4987
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    5  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   14  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   18  23 1
            26   23  24 2
            27   22  25 1
            28   19  26 1
            29   21  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   30  35 1
            39   32  36 1
///
ENTRY       D12238                      Drug
NAME        Vimseltinib (USAN/INN)
FORMULA     C23H25N7O2
EXACT_MASS  431.207
MOL_WEIGHT  431.4903
EFFICACY    Antineoplastic
TARGET      CSF1R (FMS, CD115) [HSA:1436] [KO:K05090]
DBLINKS     CAS: 1628606-05-2
            PDB-CCD: Z6V
ATOM        32
            1   N5x N    13.8139  -15.7167
            2   C8y C    13.8139  -17.1198
            3   C8x C    15.0290  -17.8213
            4   C8y C    16.2441  -17.1198
            5   C8x C    16.2441  -15.7167
            6   C8x C    15.0290  -15.0152
            7   O2a O    17.4779  -17.8323
            8   C8y C    18.6857  -17.1351
            9   C8x C    19.8706  -17.8194
            10  C8x C    21.0857  -17.1181
            11  C8y C    21.0859  -15.7150
            12  N5x N    19.9010  -15.0308
            13  C8y C    18.6858  -15.7321
            14  C8y C    22.3180  -15.0036
            15  C8y C    23.5263  -15.7012
            16  N4y N    24.7414  -14.9997
            17  C8y C    24.7415  -13.5966
            18  N5x N    23.5333  -12.8990
            19  C8x C    22.3181  -13.6005
            20  O5x O    23.5265  -17.1194
            21  C1a C    25.9564  -15.7013
            22  C1a C    27.1716  -14.9998
            23  C1c C    27.1716  -13.5967
            24  N1b N    25.9565  -12.8952
            25  C1a C    28.3585  -12.9115
            26  C1a C    17.4407  -15.0130
            27  C8y C    12.5989  -17.8213
            28  C8x C    11.3360  -17.2589
            29  N4y N    10.4108  -18.2862
            30  N5x N    11.1019  -19.4835
            31  C8x C    12.4542  -19.1962
            32  C1a C     8.9846  -18.1355
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   15  20 2
            23   16  21 1
            24   22  23 1
            25   23  24 1
            26   17  24 1
            27   23  25 1
            28   13  26 1
            29    2  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   27  31 1
            35   29  32 1
///
ENTRY       D12239                      Drug
NAME        Pesampator (USAN)
FORMULA     C18H20N2O4S2
EXACT_MASS  392.0864
MOL_WEIGHT  392.4924
EFFICACY    Antipsychotic, Anti-cognitive impairment agent, AMPA receptor allosteric modulator
COMMENT     Treatment of cognitive impairment associated with schizophrenia
TARGET      GRIA [HSA:2890 2891 2892 2893] [KO:K05197 K05198 K05199 K05200]
DBLINKS     CAS: 1258963-59-5
            PDB-CCD: XPF
ATOM        26
            1   C1y C     8.2600  -18.8300
            2   C1x C     8.6800  -20.1600
            3   O2x O    10.0800  -20.1600
            4   C1x C    10.5000  -18.8300
            5   C1y C     9.3800  -17.9900
            6   N1b N     7.0700  -18.1300
            7   S4a S     5.8800  -18.8300
            8   C1c C     4.6676  -19.5300
            9   C1a C     3.4721  -18.8396
            10  C1a C     4.6675  -20.9298
            11  O3c O     5.1800  -17.6176
            12  O3c O     6.5800  -20.0424
            13  O2a O     9.3800  -16.5900
            14  C8y C    10.5924  -15.8900
            15  C8x C    11.7879  -16.5804
            16  C8x C    13.0004  -15.8805
            17  C8y C    13.0006  -14.4805
            18  C8x C    11.8051  -13.7901
            19  C8x C    10.5926  -14.4900
            20  C8y C    14.2234  -13.7746
            21  S2x S    15.5474  -14.2039
            22  C8y C    16.3667  -13.0761
            23  C8x C    15.5472  -11.9484
            24  C8x C    14.2216  -12.3793
            25  C3b C    17.7799  -13.0758
            26  N3a N    19.1799  -13.0758
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1
            11    7  11 2
            12    7  12 2
            13    5  13 1 #Down
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   17  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
            27   22  25 1
            28   25  26 3
///
ENTRY       D12240                      Drug
NAME        Valiloxybate (USAN)
FORMULA     C9H17NO4
EXACT_MASS  203.1158
MOL_WEIGHT  203.2356
EFFICACY    Sleep disorder agent
COMMENT     Treatment of narcolepsy
TARGET      GABBR [HSA:2550 9568] [KO:K04615]
DBLINKS     CAS: 238401-16-6
ATOM        14
            1   C6a C    21.8400  -11.3400
            2   O6a O    23.0300  -12.0400
            3   C1b C    20.6500  -12.0400
            4   O6a O    21.8400   -9.9400
            5   C1b C    19.4600  -11.3400
            6   C1b C    18.2700  -12.0400
            7   O7a O    17.0800  -11.3400
            8   C7a C    15.8900  -12.0400
            9   C1c C    14.7000  -11.3400
            10  O6a O    15.8900  -13.4400
            11  C1c C    13.5100  -12.0400
            12  C1a C    12.3200  -11.3400
            13  C1a C    13.5100  -13.4400
            14  N1a N    14.7000   -9.9400
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13    9  14 1 #Down
///
ENTRY       D12241                      Drug
NAME        Regdanvimab (INN);
            Regkirona (TN)
SEQUENCE    (Heavy chain)
            QITLKESGPT LVKPTQTLTL TCSFSGFSLS TSGVGVGWIR QPPGKALEWL ALIDWDDNKY
            HTTSLKTRLT ISKDTSKNQV VLTMTNMDPV DTATYYCARI PGFLRYRNRY YYYGMDVWGQ
            GTTVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT
            FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC
            PAPELLGGPS VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT
            KPREEQYNST YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY
            TLPPSRDELT KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK
            LTVDKSRWQQ GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            ELVLTQPPSV SAAPGQKVTI SCSGSSSNIG NNYVSWYQQL PGTAPKLLIY DNNKRPSGIP
            DRFSGSKSGT SATLGITGLQ TGDEADYYCG TWDSSLSAGV FGGGTELTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV AWKADGSPVK AGVETTKPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H97, H155-H211, H231-L215, H237-H'237, H240-H'240, H272-H332, H378-H436, H'22-H'97, H'155-H'211, H'231-L'215, H'272-H'332, H'378-H'436, L22-L89, L138-L197, L'22-L'89, L'138-L'197)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of adults with coronavirus disease 2019 (COVID-19)
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2444308-95-4
///
ENTRY       D12242                      Drug
NAME        Bocidelpar (USAN)
FORMULA     C25H27F3N2O3
EXACT_MASS  460.1974
MOL_WEIGHT  460.4887
REMARK      Chemical structure group: DG03197
EFFICACY    Peroxisome proliferator-activated receptor (PPAR) delta agonist
COMMENT     Treatment of Duchenne muscular dystrophy and primary mitochondrial myopathy
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
DBLINKS     CAS: 2095128-20-2
            PDB-CCD: 1KF
ATOM        33
            1   C8x C    16.1700  -10.0800
            2   C8x C    16.1700  -11.4800
            3   C8x C    17.3600  -12.1800
            4   C8y C    18.6200  -11.4800
            5   C8y C    18.6200  -10.0800
            6   C8x C    17.3600   -9.3800
            7   O2a O    19.8100   -9.3800
            8   C1b C    21.0000  -10.0800
            9   C1b C    22.1900   -9.3800
            10  C1b C    23.3800  -10.0800
            11  C1c C    24.5700   -9.3800
            12  C1b C    25.7600  -10.0800
            13  C6a C    26.9500   -9.3800
            14  O6a O    28.1400  -10.0800
            15  O6a O    26.9500   -7.9800
            16  C1b C    19.8100  -12.1800
            17  C1a C    24.5700   -7.9800
            18  N4y N    19.8100  -13.5800
            19  C8y C    20.9300  -14.4200
            20  C8x C    20.5100  -15.7500
            21  N5x N    19.0400  -15.7500
            22  C8y C    18.6200  -14.4200
            23  C8y C    17.2900  -14.0000
            24  C8x C    16.2400  -14.9100
            25  C8x C    14.9100  -14.4900
            26  C8y C    14.6300  -13.1600
            27  C8x C    15.6800  -12.1800
            28  C8x C    17.0100  -12.6000
            29  C1d C    13.3000  -12.7400
            30  X   F    11.9700  -12.3200
            31  X   F    13.7200  -11.4100
            32  X   F    12.8800  -14.0700
            33  C1a C    22.2600  -14.0000
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16    4  16 1
            17   11  17 1 #Up
            18   16  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   19  33 1
///
ENTRY       D12243                      Drug
NAME        Bocidelpar sulfate (USAN)
FORMULA     (C25H27F3N2O3)2. H2SO4
EXACT_MASS  1018.3621
MOL_WEIGHT  1019.0559
REMARK      Chemical structure group: DG03197
EFFICACY    Peroxisome proliferator-activated receptor (PPAR) delta agonist
COMMENT     Treatment of Duchenne muscular dystrophy and primary mitochondrial myopathy
TARGET      NR1C3 (PPARG) [HSA:5468] [KO:K08530]
DBLINKS     CAS: 2095128-21-3
ATOM        71
            1   C8x C    14.7832  -14.4329
            2   C8x C    14.7832  -15.8342
            3   C8x C    15.9743  -16.5348
            4   C8y C    17.2354  -15.8342
            5   C8y C    17.2354  -14.4329
            6   C8x C    15.9743  -13.7323
            7   O2a O    18.4265  -13.7323
            8   C1b C    19.6175  -14.4329
            9   C1b C    20.8086  -13.7323
            10  C1b C    21.9997  -14.4329
            11  C1c C    23.1907  -13.7323
            12  C1b C    24.3818  -14.4329
            13  C6a C    25.5729  -13.7323
            14  O6a O    26.7639  -14.4329
            15  O6a O    25.5729  -12.3310
            16  C1b C    18.4265  -16.5348
            17  C1a C    23.1907  -12.3310
            18  N4y N    18.4265  -17.9360
            19  C8y C    19.5475  -18.7768
            20  C8x C    19.1271  -20.1080
            21  N5x N    17.6558  -20.1080
            22  C8y C    17.2354  -18.7768
            23  C8y C    15.9042  -18.3564
            24  C8x C    14.8533  -19.2672
            25  C8x C    13.5221  -18.8469
            26  C8y C    13.2418  -17.5157
            27  C8x C    14.2928  -16.5348
            28  C8x C    15.6240  -16.9552
            29  C1d C    11.9107  -17.0953
            30  X   F    10.5795  -16.6749
            31  X   F    12.3310  -15.7641
            32  X   F    11.4903  -18.4265
            33  C1a C    20.8787  -18.3564
            34  S4a S    32.2000  -16.3100
            35  O1d O    32.2000  -14.9100
            36  O1d O    32.2000  -17.7100
            37  O1d O    30.8000  -16.3100
            38  O1d O    33.6000  -16.3100
            39  C8x C    14.7832  -14.4329
            40  C8x C    14.7832  -15.8342
            41  C8x C    15.9743  -16.5348
            42  C8y C    17.2354  -15.8342
            43  C8y C    17.2354  -14.4329
            44  C8x C    15.9743  -13.7323
            45  O2a O    18.4265  -13.7323
            46  C1b C    19.6175  -14.4329
            47  C1b C    20.8086  -13.7323
            48  C1b C    21.9997  -14.4329
            49  C1c C    23.1907  -13.7323
            50  C1b C    24.3818  -14.4329
            51  C6a C    25.5729  -13.7323
            52  O6a O    26.7639  -14.4329
            53  O6a O    25.5729  -12.3310
            54  C1a C    23.1907  -12.3310
            55  C1b C    18.4265  -16.5348
            56  N4y N    18.4265  -17.9360
            57  C8y C    19.5475  -18.7768
            58  C8x C    19.1271  -20.1080
            59  N5x N    17.6558  -20.1080
            60  C8y C    17.2354  -18.7768
            61  C8y C    15.9042  -18.3564
            62  C8x C    14.8533  -19.2672
            63  C8x C    13.5221  -18.8469
            64  C8y C    13.2418  -17.5157
            65  C8x C    14.2928  -16.5348
            66  C8x C    15.6240  -16.9552
            67  C1d C    11.9107  -17.0953
            68  X   F    10.5795  -16.6749
            69  X   F    12.3310  -15.7641
            70  X   F    11.4903  -18.4265
            71  C1a C    20.8787  -18.3564
BOND        74
            1    34  35 2
            2    34  36 2
            3    34  37 1
            4    34  38 1
            5     1   2 2
            6     2   3 1
            7     3   4 2
            8     4   5 1
            9     5   6 2
            10    1   6 1
            11    5   7 1
            12    7   8 1
            13    8   9 1
            14    9  10 1
            15   10  11 1
            16   11  12 1
            17   12  13 1
            18   13  14 1
            19   13  15 2
            20    4  16 1
            21   11  17 1 #Up
            22   16  18 1
            23   18  19 1
            24   19  20 2
            25   20  21 1
            26   21  22 2
            27   18  22 1
            28   22  23 1
            29   23  24 2
            30   24  25 1
            31   25  26 2
            32   26  27 1
            33   27  28 2
            34   23  28 1
            35   26  29 1
            36   29  30 1
            37   29  31 1
            38   29  32 1
            39   19  33 1
            40   39  40 2
            41   40  41 1
            42   41  42 2
            43   42  43 1
            44   43  44 2
            45   39  44 1
            46   43  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   51  53 2
            55   42  55 1
            56   49  54 1 #Up
            57   55  56 1
            58   56  57 1
            59   57  58 2
            60   58  59 1
            61   59  60 2
            62   56  60 1
            63   60  61 1
            64   61  62 2
            65   62  63 1
            66   63  64 2
            67   64  65 1
            68   65  66 2
            69   61  66 1
            70   64  67 1
            71   67  68 1
            72   67  69 1
            73   67  70 1
            74   57  71 1
BRACKET     1     8.6800  -21.5600    8.6800  -10.2200
            1    28.1400  -10.2200   28.1400  -21.5600
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  17
            1   16  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33
  REPEAT    1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
            1   55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70
            1   71
///
ENTRY       D12244                      Drug
NAME        Nirmatrelvir (JAN/USAN);
            PF-07321332
FORMULA     C23H32F3N5O4
EXACT_MASS  499.2406
MOL_WEIGHT  499.5265
REMARK      Product (mixture): D12269<JP/US>
EFFICACY    Antiviral
COMMENT     Treatment of SARS-CoV-2 infection
TARGET      SARS coronavirus 3C-like proteinase [KO:K25015]
DBLINKS     CAS: 2628280-40-8
            ChEBI: 170007
ATOM        35
            1   N1y N    16.9289  -16.0195
            2   C1x C    15.8096  -15.1800
            3   C1y C    16.2293  -13.8509
            4   C1y C    17.6284  -13.8509
            5   C1y C    18.0481  -15.1800
            6   C1z C    16.9289  -12.6617
            7   C1a C    17.6284  -11.4725
            8   C1a C    16.2293  -11.4725
            9   C5a C    19.2373  -15.8796
            10  N1b N    20.4266  -15.1800
            11  O5a O    19.2373  -17.2786
            12  C1c C    21.6158  -15.8796
            13  C1b C    22.8750  -15.1800
            14  C3b C    21.6158  -17.2786
            15  N3a N    21.6158  -18.6777
            16  C1y C    24.0642  -15.8796
            17  C5x C    24.2740  -17.2786
            18  N1x N    25.6731  -17.5585
            19  C1x C    26.3727  -16.2993
            20  C1x C    25.3933  -15.2500
            21  O5x O    23.2247  -18.1880
            22  C5a C    16.9289  -17.4185
            23  C1c C    15.7396  -18.1181
            24  O5a O    18.1880  -18.1181
            25  N1b N    14.5504  -17.4185
            26  C1d C    15.7396  -19.5172
            27  C1a C    14.5504  -20.2167
            28  C1a C    16.9988  -20.2167
            29  C1a C    15.7396  -20.9162
            30  C5a C    13.3612  -18.1181
            31  C1d C    12.1720  -17.4185
            32  O5a O    13.3612  -19.5172
            33  X   F    10.9828  -18.1181
            34  X   F    12.1720  -16.0195
            35  X   F    10.9128  -16.7190
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   3 1
            8     6   7 1
            9     6   8 1
            10    5   9 1 #Up
            11    9  10 1
            12    9  11 2
            13   12  10 1 #Up
            14   12  13 1
            15   12  14 1
            16   14  15 3
            17   16  13 1 #Down
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23   17  21 2
            24    1  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1 #Down
            29   26  27 1
            30   26  28 1
            31   26  29 1
            32   25  30 1
            33   30  31 1
            34   30  32 2
            35   31  33 1
            36   31  34 1
            37   31  35 1
///
ENTRY       D12245                      Drug
NAME        Lazertinib mesilate hydrate (JAN)
FORMULA     C30H34N8O3. CH4SO3. H2O
EXACT_MASS  668.2741
MOL_WEIGHT  668.7637
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Chemical structure group: DG03205
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR* [HSA_VAR:1956v3] [HSA:1956] [KO:K04361]
INTERACTION  
ATOM        47
            1   C8x C    20.2088  -20.1386
            2   C8y C    20.2088  -18.7353
            3   C8y C    21.4017  -18.0336
            4   C8x C    22.6647  -18.7353
            5   C8y C    22.6647  -20.1386
            6   C8y C    21.4017  -20.8403
            7   N1y N    23.8576  -20.8403
            8   N1b N    19.0159  -18.0336
            9   O2a O    21.4017  -16.6302
            10  C1x C    25.0504  -20.1386
            11  C1x C    26.3135  -20.8403
            12  O2x O    26.3135  -22.2437
            13  C1x C    25.1206  -22.9454
            14  C1x C    23.8576  -22.2437
            15  N1b N    21.4017  -22.2437
            16  C5a C    20.2088  -22.9454
            17  C2b C    19.0159  -22.2437
            18  O5a O    20.2088  -24.3488
            19  C2a C    17.8231  -22.9454
            20  C1a C    22.5945  -15.9285
            21  C8y C    19.0159  -16.6302
            22  N5x N    20.2088  -15.9285
            23  C8x C    20.2088  -14.5251
            24  C8x C    19.0159  -13.8234
            25  C8y C    17.8231  -14.5251
            26  N5x N    17.8231  -15.9285
            27  N4y N    16.6302  -13.8234
            28  N5x N    16.6302  -12.4201
            29  C8y C    15.2970  -11.9990
            30  C8y C    14.4550  -13.1217
            31  C8x C    15.2268  -14.2444
            32  C8y C    14.8760  -10.6658
            33  C8x C    15.7882   -9.6133
            34  C8x C    15.3671   -8.2801
            35  C8x C    14.0339   -7.9994
            36  C8x C    13.0516   -9.0520
            37  C8x C    13.4726  -10.3852
            38  C1b C    13.0516  -13.1217
            39  N1c N    12.3499  -14.3146
            40  C1a C    10.9465  -14.3146
            41  C1a C    13.0516  -15.5075
            42  S4a S    25.2700  -10.5700
            43  C1a C    23.8700  -10.5700
            44  O1d O    26.6700  -10.5700
            45  O1d O    25.2700   -9.1700
            46  O1d O    25.2700  -11.9700
            47  O0  O    27.0900  -14.3500
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     3   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    7  14 1
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21    9  20 1
            22    8  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   27  31 1
            35   29  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   32  37 1
            42   30  38 1
            43   38  39 1
            44   39  40 1
            45   39  41 1
            46   42  43 1
            47   42  44 1
            48   42  45 2
            49   42  46 2
///
ENTRY       D12246                      Drug
NAME        Tegoprazan (INN)
FORMULA     C20H19F2N3O3
EXACT_MASS  387.1394
MOL_WEIGHT  387.38
CLASS       Gastrointestinal agent
             DG01975  Agents for peptic ulcer
              DG01646  Proton pump inhibitor (PPI)
REMARK      ATC code: A02BC09
EFFICACY    Anti-ulcerative, Proton pump inhibitor
TARGET      ATP4 [HSA:495 496] [KO:K01542 K01543]
INTERACTION  
DBLINKS     CAS: 942195-55-3
            PDB-CCD: 8BN
ATOM        28
            1   C8y C    16.3100   -9.0300
            2   C8x C    16.3100  -10.4300
            3   C8y C    15.1200  -11.1300
            4   C8y C    13.8600  -10.4300
            5   C8y C    13.8600   -9.0300
            6   C8x C    15.1200   -8.3300
            7   N4x N    12.5300  -10.8500
            8   C8y C    11.7600   -9.7300
            9   N5x N    12.5300   -8.6100
            10  C1a C    10.3600   -9.7300
            11  C5a C    17.5000   -8.3300
            12  N1c N    18.6900   -9.0300
            13  O5a O    17.5000   -6.9300
            14  C1a C    19.8800   -8.3300
            15  C1a C    18.6900  -10.4300
            16  O2a O    15.1200  -12.5300
            17  C1y C    16.3100  -13.2300
            18  C1x C    17.5000  -12.5300
            19  C1x C    18.7600  -13.2300
            20  O2x O    18.7600  -14.6300
            21  C8y C    17.5700  -15.3300
            22  C8y C    16.3100  -14.6300
            23  C8x C    17.5700  -16.7300
            24  C8y C    16.3100  -17.4300
            25  C8x C    15.1200  -16.7300
            26  C8y C    15.1200  -15.3300
            27  X   F    13.9300  -14.6300
            28  X   F    16.3100  -18.8300
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    1  11 1
            13   11  12 1
            14   11  13 2
            15   12  14 1
            16   12  15 1
            17    3  16 1
            18   17  16 1 #Up
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 2
            30   26  27 1
            31   24  28 1
///
ENTRY       D12247                      Drug
NAME        Coblopasvir (INN)
FORMULA     C41H50N8O8
EXACT_MASS  782.3752
MOL_WEIGHT  782.8845
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG01999  HCV NS5A inhibitor
REMARK      ATC code: J05AP12
EFFICACY    Antiviral, NS5A inhibitor
TARGET      HCV NS5A [KO:K22275]
DBLINKS     CAS: 1312608-46-0
ATOM        57
            1   C8x C    35.4306  -21.6403
            2   C8y C    35.8509  -23.0412
            3   C8x C    34.0297  -21.3601
            4   C8y C    33.1192  -22.3408
            5   C8y C    33.4694  -23.6716
            6   C8y C    34.8703  -24.0218
            7   N4x N    29.9671  -20.5897
            8   C8y C    29.5469  -21.9205
            9   N5x N    30.6676  -22.7610
            10  C8y C    31.7883  -21.9205
            11  C8x C    31.3680  -20.5897
            12  C1y C    28.2160  -22.3408
            13  C1x C    26.8852  -21.8505
            14  C1x C    26.0446  -22.9712
            15  C1x C    26.8852  -24.1619
            16  N1y N    28.2160  -23.7417
            17  C5a C    29.3367  -24.5822
            18  O5a O    30.5976  -24.0218
            19  C1c C    29.3367  -25.9831
            20  C1c C    28.1460  -26.6835
            21  C1a C    26.9552  -25.9831
            22  C1a C    28.1460  -28.0844
            23  N1b N    30.5275  -26.6835
            24  C7a C    31.7883  -25.9831
            25  O7a O    32.9791  -26.7536
            26  O6a O    31.7883  -24.5822
            27  C1a C    32.9495  -28.1398
            28  O2x O    32.7034  -24.8957
            29  C1x C    33.6309  -26.0025
            30  O2x O    34.9701  -25.4624
            31  C8y C    37.1955  -23.3801
            32  C8x C    37.5758  -24.7199
            33  C8x C    38.9333  -25.0622
            34  C8y C    39.9085  -24.0577
            35  C8x C    39.5282  -22.7180
            36  C8x C    38.1707  -22.3756
            37  C8y C    41.2642  -24.4006
            38  N4x N    41.7106  -25.7449
            39  C8y C    43.1245  -25.7368
            40  N5x N    43.5537  -24.3895
            41  C8x C    42.4051  -23.5650
            42  C1y C    43.9635  -26.8773
            43  C1x C    43.5377  -28.2148
            44  C1x C    44.6781  -29.0331
            45  C1x C    45.8087  -28.2014
            46  N1y N    45.3671  -26.8691
            47  C5a C    46.1757  -25.7422
            48  C1c C    47.5946  -25.7426
            49  O5a O    45.5492  -24.5205
            50  N1b N    48.2888  -24.5412
            51  C1c C    48.3032  -26.9706
            52  C1a C    49.6998  -26.9709
            53  C1a C    47.6109  -28.1687
            54  C7a C    49.6997  -24.5415
            55  O6a O    50.3878  -23.3506
            56  O7a O    50.4120  -25.7754
            57  C1a C    51.7999  -25.7755
BOND        63
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    7  11 1
            12   10   4 1
            13   12   8 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   16  17 1
            20   17  18 2
            21   19  17 1
            22   19  20 1 #Up
            23   20  21 1
            24   20  22 1
            25   19  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   25  27 1
            30    5  28 1
            31   28  29 1
            32   29  30 1
            33    6  30 1
            34    2  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   31  36 1
            41   34  37 1
            42   37  38 1
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   37  41 2
            47   42  39 1 #Up
            48   42  43 1
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   42  46 1
            53   46  47 1
            54   47  48 1
            55   47  49 2
            56   48  50 1 #Up
            57   48  51 1
            58   51  52 1
            59   51  53 1
            60   50  54 1
            61   54  55 2
            62   54  56 1
            63   56  57 1
///
ENTRY       D12248                      Drug
NAME        Peginterferon alfacon-2 (INN)
SEQUENCE    GSGGGCDLPQ THSLGNRRAL ILLAQMRRIS PFSCLKDRHD FGFPQEEFDG NQFQKAQAIS
            VLHEMIQQTF NLFSTKDSSA AWDESLLEKF YTELYQQLND LEACVIQEVG VEETPLMNVD
            SILAVRKYFQ RITLYLTEKK YSPCAWEVVR AEIMRSFSLS TNLQERLRRK D
            (Disulfide bridge: 6-104, 34-144)
  TYPE      Peptide
CLASS       Immunological agent
             DG01752  Interferone
REMARK      ATC code: L03AB16
EFFICACY    Antiviral, Biological response modifier
INTERACTION  
DBLINKS     CAS: 1848968-91-1
///
ENTRY       D12249                      Drug
NAME        Pafolacianine (USAN)
FORMULA     C61H67N9O17S4
EXACT_MASS  1325.3538
MOL_WEIGHT  1326.4948
REMARK      Chemical structure group: DG03206
            Product (DG03206): D12250<US>
EFFICACY    Diagnostic aid (ovarian cancer)
COMMENT     Intraoperative imaging and detection of folate receptor positive malignant lesions
TARGET      FOLR [HSA:2348 2350 2352] [KO:K13649]
DBLINKS     CAS: 1628423-76-6
ATOM        91
            1   C2y C    16.3100  -16.3800
            2   C1x C    16.3100  -17.7800
            3   C1x C    17.5000  -18.4800
            4   C1x C    18.7600  -17.7800
            5   C2y C    18.7600  -16.3800
            6   C2y C    17.5000  -15.6800
            7   C2b C    19.9500  -15.6800
            8   C2b C    21.1400  -16.3800
            9   C2b C    15.1200  -15.6800
            10  C2b C    13.9300  -16.3800
            11  C2y C    12.7400  -15.6800
            12  N2y N    11.5500  -16.3800 #+
            13  C1b C    11.5500  -17.7800
            14  C8y C    10.8500  -14.4900
            15  C8y C    10.5000  -15.8200
            16  C1z C    12.2500  -14.4200
            17  C1b C    10.3600  -18.4800
            18  C1b C     9.1700  -17.7800
            19  C1b C     7.9800  -18.4800
            20  S4a S     6.7900  -17.7800
            21  O1d O     5.5300  -17.0800
            22  O1d O     7.4900  -16.5900
            23  O1d O     6.0900  -18.9700
            24  C8x C     9.8700  -13.5100
            25  C8y C     8.4700  -13.8600
            26  C8x C     8.1200  -15.1900
            27  C8x C     9.1700  -16.1700
            28  S4a S     7.4900  -12.8800
            29  O1d O     6.5100  -11.9000
            30  O1d O     6.5100  -13.8600
            31  O1d O     8.4700  -11.9000
            32  C1a C    13.0200  -13.2300
            33  C1a C    11.5500  -13.2300
            34  C2y C    22.3300  -15.6800
            35  N1y N    23.5200  -16.3800
            36  C1z C    22.5400  -14.3500
            37  C8y C    24.5700  -15.4000
            38  C8y C    23.9400  -14.1400
            39  C1b C    23.5200  -17.7800
            40  C1b C    24.7324  -18.4800
            41  C1b C    25.9279  -17.7896
            42  C1b C    27.1153  -18.4751
            43  S4a S    28.3065  -17.7871
            44  O1d O    29.5189  -17.0871
            45  O1d O    27.6065  -16.5747
            46  O1d O    29.0065  -18.9995
            47  C8x C    25.9675  -15.4839
            48  C8x C    26.7389  -14.3156
            49  C8y C    26.1089  -13.0556
            50  C8x C    24.7114  -12.9717
            51  C1a C    21.5539  -13.3562
            52  C1a C    21.2078  -14.7804
            53  S4a S    26.8650  -11.9110
            54  O1d O    27.5650  -10.6986
            55  O1d O    25.6526  -11.2110
            56  O1d O    28.0775  -12.6110
            57  O2a O    17.4828  -14.2801
            58  C8y C    17.4828  -12.8801
            59  C8x C    18.7081  -12.1725
            60  C8x C    18.7080  -10.7725
            61  C8y C    17.4955  -10.0726
            62  C8x C    16.2702  -10.7802
            63  C8x C    16.2703  -12.1802
            64  C1b C    17.4955   -8.6800
            65  C1c C    16.2864   -7.9820
            66  C6a C    15.0927   -8.6715
            67  N1b N    16.2862   -6.5802
            68  C5a C    15.0916   -5.8905
            69  C8y C    13.9050   -6.5756
            70  O5a O    15.0913   -4.4803
            71  C8x C    12.7133   -5.8875
            72  C8x C    11.5008   -6.5875
            73  C8y C    11.5008   -7.9875
            74  C8x C    12.6925   -8.6756
            75  C8x C    13.9050   -7.9756
            76  N1b N    10.2761   -8.6946
            77  C1b C     9.0679   -7.9971
            78  C8y C     7.8870   -8.6790
            79  N5x N     6.6923   -7.9892
            80  C8y C     5.4798   -8.6891
            81  C8y C     5.4798  -10.0891
            82  N5x N     6.6744  -10.7789
            83  C8x C     7.8869  -10.0790
            84  C8y C     4.2674   -7.9891
            85  N4x N     3.0550   -8.6890
            86  C8y C     3.0549  -10.0890
            87  N5x N     4.2673  -10.7891
            88  O5x O     4.2675   -6.5800
            89  N1a N     1.8652  -10.7759
            90  O6a O    13.8802   -9.3715 #-
            91  O6a O    15.8030   -9.9021
BOND        99
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     7   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   14  15 1
            15   15  12 1
            16   11  16 1
            17   14  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   20  23 2
            25   14  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   15  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   28  31 2
            34   16  32 1
            35   16  33 1
            36    8  34 2
            37   34  35 1
            38   36  34 1
            39   35  37 1
            40   37  38 1
            41   36  38 1
            42   35  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   43  45 2
            49   43  46 2
            50   37  47 2
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   38  50 2
            55   36  51 1
            56   36  52 1
            57   49  53 1
            58   53  54 1
            59   53  55 2
            60   53  56 2
            61    6  57 1
            62   57  58 1
            63   58  59 2
            64   59  60 1
            65   60  61 2
            66   61  62 1
            67   62  63 2
            68   58  63 1
            69   61  64 1
            70   64  65 1
            71   65  66 1 #Up
            72   65  67 1
            73   67  68 1
            74   68  69 1
            75   68  70 2
            76   69  71 2
            77   71  72 1
            78   72  73 2
            79   73  74 1
            80   74  75 2
            81   69  75 1
            82   73  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 2
            86   79  80 1
            87   80  81 2
            88   81  82 1
            89   82  83 2
            90   78  83 1
            91   80  84 1
            92   84  85 1
            93   85  86 1
            94   86  87 2
            95   81  87 1
            96   84  88 2
            97   86  89 1
            98   66  90 1
            99   66  91 2
///
ENTRY       D12250                      Drug
NAME        Pafolacianine sodium (USAN);
            Cytalux (TN)
FORMULA     C61H63N9O17S4. 4Na
EXACT_MASS  1413.2816
MOL_WEIGHT  1414.4221
REMARK      Chemical structure group: DG03206
            Product (DG03206): D12250<US>
EFFICACY    Diagnostic aid (ovarian cancer)
COMMENT     Intraoperative imaging and detection of folate receptor positive malignant lesions
TARGET      FOLR [HSA:2348 2350 2352] [KO:K13649]
DBLINKS     CAS: 1628858-03-6
ATOM        95
            1   C2y C    19.2325  -20.8469
            2   C1x C    19.2325  -22.2507
            3   C1x C    20.4258  -22.9526
            4   C1x C    21.6892  -22.2507
            5   C2y C    21.6892  -20.8469
            6   C2y C    20.4258  -20.1450
            7   C2b C    22.9526  -20.1450
            8   C2b C    24.1459  -20.8469
            9   C2b C    18.0393  -20.1450
            10  C2b C    16.8460  -20.8469
            11  C2y C    15.6528  -20.1450
            12  N2y N    14.4595  -20.8469 #+
            13  C1b C    14.4595  -22.2507
            14  C8y C    13.7576  -18.9517
            15  C8y C    13.4067  -20.2854
            16  C1z C    15.1614  -18.8815
            17  C1b C    13.2663  -22.9526
            18  C1b C    12.0730  -22.2507
            19  C1b C    10.8798  -22.9526
            20  S4a S     9.6865  -22.2507
            21  O1d O     8.3529  -21.5488 #-
            22  O1d O    10.3884  -21.0575
            23  O1d O     8.9144  -23.4440
            24  C8x C    12.7749  -17.9691
            25  C8y C    11.3711  -18.3200
            26  C8x C    11.0202  -19.6537
            27  C8x C    12.0730  -20.6363
            28  S4a S    10.3884  -17.3373
            29  O1d O     9.2658  -16.3547 #-
            30  O1d O     9.4058  -18.3200
            31  O1d O    11.3711  -16.3547
            32  C1a C    15.9335  -17.6883
            33  C1a C    14.4595  -17.6883
            34  C2y C    25.3391  -20.1450
            35  N1y N    26.5324  -20.8469
            36  C1z C    25.5497  -18.8114
            37  C8y C    27.5852  -19.8642
            38  C8y C    26.9535  -18.6008
            39  C1b C    26.5324  -22.2507
            40  C1b C    27.7256  -22.9526
            41  C1b C    28.9189  -22.3209
            42  C1b C    30.1121  -22.9526
            43  S4a S    31.3755  -22.2507
            44  O1d O    32.5688  -21.5488 #-
            45  O1d O    30.6736  -21.0575
            46  O1d O    32.0774  -23.5142
            47  C8x C    28.9890  -19.9344
            48  C8x C    29.7611  -18.8114
            49  C8y C    29.1294  -17.5479
            50  C8x C    27.7256  -17.4075
            51  C1a C    24.5670  -17.8287
            52  C1a C    24.2161  -19.2325
            53  S4a S    29.9015  -16.3547
            54  O1d O    30.6034  -15.1614 #-
            55  O1d O    28.6381  -15.6528
            56  O1d O    31.0948  -17.0566
            57  O2a O    20.4258  -18.7412
            58  C8y C    20.4258  -17.3373
            59  C8x C    21.6892  -16.6354
            60  C8x C    21.6892  -15.2316
            61  C8y C    20.4258  -14.5297
            62  C8x C    19.2325  -15.2316
            63  C8x C    19.2325  -16.6354
            64  C1b C    20.4258  -13.1259
            65  C1c C    19.2325  -12.4240
            66  C6a C    18.0393  -13.1259
            67  N1b N    19.2325  -11.0202
            68  C5a C    18.0393  -10.3183
            69  C8y C    16.8460  -10.9500
            70  O5a O    18.0393   -8.8442
            71  C8x C    15.6528  -10.3183
            72  C8x C    14.3893  -11.0202
            73  C8y C    14.3893  -12.4240
            74  C8x C    15.5826  -13.1259
            75  C8x C    16.8460  -12.4240
            76  N1b N    13.1961  -13.1259
            77  C1b C    11.9326  -12.4240
            78  C8y C    10.7394  -13.1259
            79  N5x N     9.5462  -12.4240
            80  C8y C     8.3529  -13.1259
            81  C8y C     8.3529  -14.5297
            82  N5x N     9.5462  -15.2316
            83  C8x C    10.7394  -14.5297
            84  C8y C     7.0895  -12.4240
            85  N4x N     5.8962  -13.1259
            86  C8y C     5.8962  -14.5297
            87  N5x N     7.0895  -15.2316
            88  O5x O     7.0895  -11.0202
            89  N1a N     4.7030  -15.2316
            90  O6a O    16.7758  -13.8278 #-
            91  O6a O    18.7412  -14.3191
            92  Z   Na   24.8500  -12.0400 #+
            93  Z   Na   24.8500  -12.0400 #+
            94  Z   Na   24.8500  -12.0400 #+
            95  Z   Na   24.8500  -12.0400 #+
BOND        99
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     7   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   14  15 1
            15   15  12 1
            16   11  16 1
            17   14  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   20  23 2
            25   14  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   15  27 2
            30   25  28 1
            31   28  29 1
            32   28  30 2
            33   28  31 2
            34   16  32 1
            35   16  33 1
            36    8  34 2
            37   34  35 1
            38   36  34 1
            39   35  37 1
            40   37  38 1
            41   36  38 1
            42   35  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   43  45 2
            49   43  46 2
            50   37  47 2
            51   47  48 1
            52   48  49 2
            53   49  50 1
            54   38  50 2
            55   36  51 1
            56   36  52 1
            57   49  53 1
            58   53  54 1
            59   53  55 2
            60   53  56 2
            61    6  57 1
            62   57  58 1
            63   58  59 2
            64   59  60 1
            65   60  61 2
            66   61  62 1
            67   62  63 2
            68   58  63 1
            69   61  64 1
            70   64  65 1
            71   65  66 1 #Up
            72   65  67 1
            73   67  68 1
            74   68  69 1
            75   68  70 2
            76   69  71 2
            77   71  72 1
            78   72  73 2
            79   73  74 1
            80   74  75 2
            81   69  75 1
            82   73  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 2
            86   79  80 1
            87   80  81 2
            88   81  82 1
            89   82  83 2
            90   78  83 1
            91   80  84 1
            92   84  85 1
            93   85  86 1
            94   86  87 2
            95   81  87 1
            96   84  88 2
            97   86  89 1
            98   66  90 1
            99   66  91 2
BRACKET     1    23.9400  -13.0200   23.9400  -10.8500
            1    26.8800  -10.8500   26.8800  -13.0200
            1  4
  ORIGINAL  1   92
  REPEAT    1   93  94  95
///
ENTRY       D12251                      Drug
NAME        Iptacopan (USAN/INN)
FORMULA     C25H30N2O4
EXACT_MASS  422.2206
MOL_WEIGHT  422.5167
REMARK      Chemical structure group: DG03207
EFFICACY    Complement factor B inhibitor
COMMENT     Treatment of nephropathy, glomerulopathy, paroxysmal nocturnal hemoglobinuria and other conditions
TARGET      CFB [HSA:629] [KO:K01335]
DBLINKS     CAS: 1644670-37-0
ATOM        31
            1   N1y N    18.5164  -17.9525
            2   C1x C    18.5164  -19.3555
            3   C1x C    19.7314  -20.0570
            4   C1y C    20.9465  -19.3555
            5   C1x C    20.9465  -17.9525
            6   C1y C    19.7314  -17.2510
            7   C1b C    17.3014  -17.2510
            8   C8y C    16.1033  -17.9429
            9   C8y C    14.9134  -17.2559
            10  C8y C    13.6984  -17.9575
            11  C8x C    13.6985  -19.3605
            12  C8x C    14.8883  -20.0474
            13  C8y C    16.1033  -19.3459
            14  C8x C    14.6217  -15.8836
            15  C8x C    13.2264  -15.7370
            16  N4x N    12.6557  -17.0187
            17  O2a O    22.1803  -20.0680
            18  C1b C    23.3881  -19.3709
            19  C1a C    24.5729  -20.0551
            20  C8y C    19.7314  -15.8482
            21  C8x C    20.9296  -15.1562
            22  C8x C    20.9294  -13.7532
            23  C8y C    19.7143  -13.0519
            24  C8x C    18.5162  -13.7438
            25  C8x C    18.5163  -15.1468
            26  C6a C    19.7142  -11.6390
            27  O6a O    18.4952  -10.9354
            28  O6a O    20.9253  -10.9397
            29  O2a O    17.3435  -20.0619
            30  C1b C    17.3435  -21.4649
            31  C1a C    16.1329  -22.1639
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 1
            19    4  17 1 #Up
            20   17  18 1
            21   18  19 1
            22    6  20 1 #Down
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   26  28 2
            32   13  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       D12252                      Drug
NAME        Iptacopan hydrochloride (USAN);
            Iptacopan hydrochloride monohydrate
FORMULA     C25H30N2O4. HCl. H2O
EXACT_MASS  476.2078
MOL_WEIGHT  476.9929
REMARK      Chemical structure group: DG03207
EFFICACY    Complement factor B inhibitor
COMMENT     Treatment of nephropathy, glomerulopathy, paroxysmal nocturnal hemoglobinuria and other conditions
TARGET      CFB [HSA:629] [KO:K01335]
DBLINKS     CAS: 2447007-60-3
ATOM        33
            1   N1y N    18.5852  -17.5370
            2   C1x C    18.5852  -19.0043
            3   C1x C    19.7730  -19.7030
            4   C1y C    20.9607  -19.0043
            5   C1x C    20.9607  -17.5370
            6   C1y C    19.7730  -16.8384
            7   C1b C    17.3276  -16.8384
            8   C8y C    16.1398  -17.5370
            9   C8y C    14.9520  -16.9082
            10  C8y C    13.7643  -17.6069
            11  C8x C    13.7643  -19.0043
            12  C8x C    14.9520  -19.6331
            13  C8y C    16.1398  -18.9344
            14  C8x C    14.6726  -15.5108
            15  C8x C    13.2752  -15.3711
            16  N4x N    12.7162  -16.6287
            17  O2a O    22.2184  -19.7030
            18  C1b C    23.4061  -19.0043
            19  C1a C    24.5939  -19.7030
            20  C8y C    19.7730  -15.4410
            21  C8x C    20.9607  -14.8122
            22  C8x C    20.9607  -13.3449
            23  C8y C    19.7730  -12.6462
            24  C8x C    18.5852  -13.3449
            25  C8x C    18.5852  -14.7423
            26  C6a C    19.7730  -11.2489
            27  O6a O    18.5153  -10.5502
            28  O6a O    20.9607  -10.5502
            29  O2a O    17.3974  -19.7030
            30  C1b C    17.3974  -21.1003
            31  C1a C    16.1398  -21.7990
            32  X   Cl   25.4100  -13.3000
            33  O0  O    25.7600  -16.5200
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    9  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 1
            19    4  17 1 #Up
            20   17  18 1
            21   18  19 1
            22    6  20 1 #Down
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29   23  26 1
            30   26  27 1
            31   26  28 2
            32   13  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       D12253                      Drug
NAME        Aficamten (USAN)
FORMULA     C18H19N5O2
EXACT_MASS  337.1539
MOL_WEIGHT  337.3758
EFFICACY    Cardiomyopathy agent, Cardiac myosin inhibitor
COMMENT     Treatment of obstructive hypertrophic cardiomyopathy
TARGET      MYH6_7 [HSA:4624 4625] [KO:K17751]
            MYL2 [HSA:4633] [KO:K10351]
            MYL3 [HSA:4634] [KO:K12749]
            MYL4 [HSA:4635] [KO:K12750]
DBLINKS     CAS: 2364554-48-1
ATOM        25
            1   C5a C    10.7800   -9.6600
            2   N1b N    11.9700  -10.3600
            3   C8y C     9.5900  -10.3600
            4   O5a O    10.7800   -8.2600
            5   C8x C     8.2600  -10.0100
            6   N5x N     7.4900  -11.1300
            7   N4y N     8.3300  -12.1800
            8   C8x C     9.5900  -11.7600
            9   C1a C     7.9100  -13.5100
            10  C1y C    13.1600   -9.6600
            11  C8y C    14.4200  -10.2200
            12  C8y C    15.3300   -9.2400
            13  C1x C    14.7000   -8.0500
            14  C1x C    13.3000   -8.3300
            15  C8x C    14.8400  -11.5500
            16  C8x C    16.2400  -11.8300
            17  C8y C    17.1500  -10.8500
            18  C8x C    16.7300   -9.5200
            19  C8y C    18.3400  -11.5500
            20  N5x N    18.7600  -12.8800
            21  O2x O    20.1600  -12.8800
            22  C8y C    20.5800  -11.5500
            23  N5x N    19.4600  -10.7100
            24  C1b C    21.7700  -10.8500
            25  C1a C    22.9600  -11.5500
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     3   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     3   8 2
            9     7   9 1
            10   10   2 1 #Down
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   11  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   12  18 2
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   19  23 1
            26   17  19 1
            27   24  25 1
            28   24  22 1
///
ENTRY       D12254                      Drug
NAME        Amubarvimab (USAN)
FORMULA     C6378H9906N1710O2010S40
EXACT_MASS  143893.4325
MOL_WEIGHT  143981.7492
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGITVS SNYMNWVRQA PGKGLEWVSL IYSGGSTYYA
            DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYHCARDLV VYGMDVWGQG TTVTVSSAST
            KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP APELLGGPSV
            FLFPPKPKDT LYITREPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY
            RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSRDELTK
            NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG
            NVFSCSVMHE ALHNHYTQKS LSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H95, H114-H200, H220-L214, H226-H'226, H229-H'229, H261-H321, H367-H425, H'22-H'95, H'144-H'200, H'220-L'214, H'261-H'321, H'367-H'425, L23-L89, L134-L194, L'23-L'89, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of COVID-19
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2509447-07-6
///
ENTRY       D12255                      Drug
NAME        Bemnifosbuvir (USAN)
FORMULA     C24H33FN7O7P
EXACT_MASS  581.2163
MOL_WEIGHT  581.5337
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Chemical structure group: DG03210
EFFICACY    Antiviral
COMMENT     Treatment of COVID-19
TARGET      SARS coronavirus replicase [KO:K24149]
            HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 1998705-64-8
ATOM        40
            1   C1a C     9.2400  -17.0100
            2   C1c C    10.4300  -17.7100
            3   O7a O    11.6200  -17.0100
            4   C7a C    12.8100  -17.7100
            5   C1c C    14.0000  -17.0100
            6   N1b N    15.1900  -17.7100
            7   C1a C    10.4300  -19.0400
            8   O6a O    12.8100  -19.0400
            9   C1a C    14.0000  -15.6100
            10  C1y C    20.7200  -17.5700
            11  C1y C    21.2100  -18.9000
            12  C1z C    22.6100  -18.9000
            13  C1y C    22.9600  -17.5000
            14  O2x O    21.8400  -16.6600
            15  P1b P    16.9400  -17.0100
            16  O3b O    15.7500  -16.3100
            17  O2b O    18.1300  -16.3100
            18  C8y C    18.1300  -14.9100
            19  C8x C    19.3200  -14.2100
            20  C8x C    19.3200  -12.8800
            21  C8x C    18.1300  -12.1800
            22  C8x C    16.9400  -12.8800
            23  C8x C    16.9400  -14.2100
            24  O2b O    18.3400  -17.7100
            25  C1b C    19.5300  -16.9400
            26  O1a O    20.4400  -20.0200
            27  C1a C    23.9400  -19.3900
            28  X   F    22.3300  -20.0900
            29  C8y C    24.0800  -15.2600
            30  N4y N    24.0800  -16.6600
            31  C8x C    25.4100  -17.0800
            32  N5x N    26.2500  -15.9600
            33  C8y C    25.4100  -14.8400
            34  C8y C    25.6900  -13.4400
            35  N5x N    24.6400  -12.5300
            36  C8y C    23.3100  -12.9500
            37  N5x N    23.0300  -14.3500
            38  N1b N    27.0200  -13.0200
            39  C1a C    28.0700  -13.9300
            40  N1a N    22.2600  -12.0400
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 1
            7     4   8 2
            8     5   9 1 #Down
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   15  16 2
            15   15  17 1
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  22 1
            21   22  23 2
            22   18  23 1
            23   15  24 1 #Down
            24   24  25 1
            25   10  25 1 #Up
            26   11  26 1 #Down
            27   12  27 1 #Up
            28   12  28 1 #Down
            29   15   6 1 #Up
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   29  33 1
            35   13  30 1 #Up
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   29  37 2
            41   34  38 1
            42   38  39 1
            43   36  40 1
///
ENTRY       D12256                      Drug
NAME        Boserolimab (USAN)
FORMULA     C6426H9908N1686O2013S46
EXACT_MASS  144375.1916
MOL_WEIGHT  144464.5061
SEQUENCE    (Heavy chain)
            EIQLVQSGAE VKKPGASVKV SCKASGYTFT NYGMNWVKQA PGQGLKWMGW INTNTGEPTY
            AEEFKGRFTF TLDTSISTAY MELSSLRSED TAVYYCAREG DAMDYWGQGT TVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PELLGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            EIVLTQSPAT LSLSPGERAT LSCSASSSVS YMHWYQQKPG QAPKRWIYDT SKLASGVPAR
            FSGSGSGTDY SLTISSLEPE DFAVYYCQQW NSYPFTFGQG TKLEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L213, H225-H'225, H228-H'228, H260'H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'213, H'260-H'320, H'366-H'424, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      TNFRSF7 (CD27) [HSA:939] [KO:K05144]
DBLINKS     CAS: 2209116-30-1
///
ENTRY       D12257                      Drug
NAME        Gallium Ga 68 gozetotide (USAN);
            Gallium Ga-68 PSMA-11 (TN);
            Illuccix (TN)
FORMULA     C44H59N6O17. Ga
EXACT_MASS  1012.3193
MOL_WEIGHT  1013.6923
REMARK      ATC code: V09IX14
            Product: D12257<US>
EFFICACY    Diagnostic aid (prostate cancer), Radioactive agent
COMMENT     Radio-labeled imaging agent
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     CAS: 1906894-20-9
///
ENTRY       D12258                      Drug
NAME        Aumolertinib (USAN)
FORMULA     C30H35N7O2
EXACT_MASS  525.2852
MOL_WEIGHT  525.6446
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Chemical structure group: DG03209
EFFICACY    Antineoplastic
TARGET      EGFR* [HSA_VAR:1956v3] [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 1899921-05-1
ATOM        39
            1   C8y C    20.1600  -25.9700
            2   N5x N    20.1600  -27.3700
            3   C8y C    21.3500  -28.0700
            4   N5x N    22.6100  -27.3700
            5   C8x C    22.6100  -25.9700
            6   C8x C    21.3500  -25.2700
            7   N1b N    21.3500  -29.4700
            8   C8y C    22.5400  -30.1700
            9   C8x C    22.5400  -31.5700
            10  C8y C    23.8000  -32.2700
            11  C8y C    24.9900  -31.5700
            12  C8x C    24.9900  -30.1700
            13  C8y C    23.8000  -29.4700
            14  O2a O    23.8000  -28.0700
            15  C1a C    24.9900  -27.3700
            16  N1c N    26.1800  -32.2700
            17  C1b C    27.3700  -31.5700
            18  C1b C    28.5600  -32.2700
            19  N1c N    29.7500  -31.5700
            20  C1a C    30.9400  -32.2700
            21  C1a C    29.7500  -30.1700
            22  C1a C    26.1800  -33.6700
            23  N1b N    23.8000  -33.6700
            24  C5a C    22.6100  -34.3700
            25  C2b C    21.4200  -33.6700
            26  C2a C    20.2300  -34.3700
            27  O5a O    22.6100  -35.7700
            28  C8y C    18.9700  -25.2700
            29  C8x C    18.9700  -23.8700
            30  N4y N    17.7100  -23.3800
            31  C8y C    16.8000  -24.5000
            32  C8y C    17.6400  -25.6900
            33  C1y C    17.2900  -22.0500
            34  C1x C    16.2242  -21.1156
            35  C1x C    17.5622  -20.6749
            36  C8x C    15.4058  -24.6273
            37  C8x C    14.8190  -25.8984
            38  C8x C    15.6590  -27.0884
            39  C8x C    17.0532  -26.9611
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   16  22 1
            24   10  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
            28   24  27 2
            29    1  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   28  32 1
            35   30  33 1
            36   35  34 1
            37   34  33 1
            38   33  35 1
            39   31  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   32  39 2
///
ENTRY       D12259                      Drug
NAME        Aumolertinib mesylate (USAN)
FORMULA     C30H35N7O2. CH4SO3
EXACT_MASS  621.2733
MOL_WEIGHT  621.7503
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
               DG03162  EGFR inhibitor
REMARK      Chemical structure group: DG03209
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      EGFR* [HSA_VAR:1956v3] [HSA:1956] [KO:K04361]
INTERACTION  
DBLINKS     CAS: 2134096-06-1
ATOM        44
            1   C8y C    15.8983  -13.9365
            2   N5x N    15.8983  -15.3370
            3   C8y C    17.0887  -16.0373
            4   N5x N    18.3492  -15.3370
            5   C8x C    18.3492  -13.9365
            6   C8x C    17.0887  -13.2363
            7   N1b N    17.0887  -17.4377
            8   C8y C    18.2792  -18.1380
            9   C8x C    18.2792  -19.5385
            10  C8y C    19.5396  -20.2387
            11  C8y C    20.7300  -19.5385
            12  C8x C    20.7300  -18.1380
            13  C8y C    19.5396  -17.4377
            14  O2a O    19.5396  -16.0373
            15  C1a C    20.7300  -15.3370
            16  N1c N    21.9204  -20.2387
            17  C1b C    23.1109  -19.5385
            18  C1b C    24.3013  -20.2387
            19  N1c N    25.4917  -19.5385
            20  C1a C    26.6821  -20.2387
            21  C1a C    25.4917  -18.1380
            22  C1a C    21.9204  -21.6392
            23  N1b N    19.5396  -21.6392
            24  C5a C    18.3492  -22.3395
            25  C2b C    17.1588  -21.6392
            26  C2a C    15.9683  -22.3395
            27  O5a O    18.3492  -23.7400
            28  C8y C    14.7079  -13.2363
            29  C8x C    14.7079  -11.8358
            30  N4y N    13.4475  -11.3456
            31  C8y C    12.5371  -12.4660
            32  C8y C    13.3774  -13.6564
            33  C1y C    13.0273  -10.0151
            34  C1x C    11.9769   -9.1048
            35  C1x C    13.3074   -8.6146
            36  C8x C    11.1366  -12.6060
            37  C8x C    10.5764  -13.8665
            38  C8x C    11.4167  -15.0569
            39  C8x C    12.8172  -14.9169
            40  S4a S    24.7100  -10.9200
            41  O1d O    24.7100   -9.5200
            42  O1d O    24.7100  -12.3200
            43  O1d O    26.1100  -10.9200
            44  C1a C    23.3100  -10.9200
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   11  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   16  22 1
            24   10  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
            28   24  27 2
            29    1  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   28  32 1
            35   30  33 1
            36   35  34 1
            37   34  33 1
            38   33  35 1
            39   31  36 2
            40   36  37 1
            41   37  38 2
            42   38  39 1
            43   32  39 2
            44   40  41 2
            45   40  42 2
            46   40  43 1
            47   40  44 1
///
ENTRY       D12260                      Drug
NAME        Bemnifosbuvir sulfate (USAN)
FORMULA     (C24H33FN7O7P)2. H2SO4
EXACT_MASS  1260.4
MOL_WEIGHT  1261.1459
CLASS       Antiviral
             DG03198  Anti-HCV agent
              DG02000  HCV NS5B polymerase inhibitor
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Chemical structure group: DG03210
EFFICACY    Antiviral
COMMENT     Treatment of COVID-19
TARGET      SARS coronavirus replicase [KO:K24149]
            HCV NS5B polymerase [KO:K22472]
DBLINKS     CAS: 2241337-84-6
ATOM        85
            1   C1a C     7.0700  -17.8500
            2   C1c C     8.2600  -18.5500
            3   O7a O     9.4500  -17.8500
            4   C7a C    10.6400  -18.5500
            5   C1c C    11.8300  -17.8500
            6   N1b N    13.0200  -18.5500
            7   C1a C     8.2600  -19.8800
            8   O6a O    10.6400  -19.8800
            9   C1a C    11.8300  -16.4500
            10  C1y C    18.5500  -18.4100
            11  C1y C    19.0400  -19.7400
            12  C1z C    20.4400  -19.7400
            13  C1y C    20.7900  -18.3400
            14  O2x O    19.6700  -17.5000
            15  P1b P    14.7700  -17.8500
            16  O3b O    13.5800  -17.1500
            17  O2b O    15.9600  -17.1500
            18  C8y C    15.9600  -15.7500
            19  C8x C    17.1500  -15.0500
            20  C8x C    17.1500  -13.7200
            21  C8x C    15.9600  -13.0200
            22  C8x C    14.7700  -13.7200
            23  C8x C    14.7700  -15.0500
            24  O2b O    16.1700  -18.5500
            25  C1b C    17.3600  -17.7800
            26  O1a O    18.2700  -20.8600
            27  C1a C    21.7700  -20.2300
            28  X   F    20.1600  -20.9300
            29  C8y C    21.9100  -16.1000
            30  N4y N    21.9100  -17.5000
            31  C8x C    23.2400  -17.9200
            32  N5x N    24.0800  -16.8000
            33  C8y C    23.2400  -15.6800
            34  C8y C    23.5200  -14.2800
            35  N5x N    22.4700  -13.3700
            36  C8y C    21.1400  -13.7900
            37  N5x N    20.8600  -15.1900
            38  N1b N    24.8500  -13.8600
            39  C1a C    25.9000  -14.7700
            40  N1a N    20.0900  -12.8800
            41  S4a S    31.8500  -16.8000
            42  O1d O    30.4500  -16.8000
            43  O1d O    33.2500  -16.8000
            44  O1d O    31.8500  -15.4000
            45  O1d O    31.8500  -18.2000
            46  C1a C     7.0700  -17.8500
            47  C1c C     8.2600  -18.5500
            48  O7a O     9.4500  -17.8500
            49  C7a C    10.6400  -18.5500
            50  C1c C    11.8300  -17.8500
            51  N1b N    13.0200  -18.5500
            52  P1b P    14.7700  -17.8500
            53  O3b O    13.5800  -17.1500
            54  O2b O    15.9600  -17.1500
            55  C8y C    15.9600  -15.7500
            56  C8x C    17.1500  -15.0500
            57  C8x C    17.1500  -13.7200
            58  C8x C    15.9600  -13.0200
            59  C8x C    14.7700  -13.7200
            60  C8x C    14.7700  -15.0500
            61  O2b O    16.1700  -18.5500
            62  C1b C    17.3600  -17.7800
            63  C1y C    18.5500  -18.4100
            64  C1y C    19.0400  -19.7400
            65  C1z C    20.4400  -19.7400
            66  C1y C    20.7900  -18.3400
            67  O2x O    19.6700  -17.5000
            68  N4y N    21.9100  -17.5000
            69  C8y C    21.9100  -16.1000
            70  C8y C    23.2400  -15.6800
            71  N5x N    24.0800  -16.8000
            72  C8x C    23.2400  -17.9200
            73  C8y C    23.5200  -14.2800
            74  N5x N    22.4700  -13.3700
            75  C8y C    21.1400  -13.7900
            76  N5x N    20.8600  -15.1900
            77  N1a N    20.0900  -12.8800
            78  N1b N    24.8500  -13.8600
            79  C1a C    25.9000  -14.7700
            80  C1a C    21.7700  -20.2300
            81  X   F    20.1600  -20.9300
            82  O1a O    18.2700  -20.8600
            83  C1a C    11.8300  -16.4500
            84  O6a O    10.6400  -19.8800
            85  C1a C     8.2600  -19.8800
BOND        90
            1    41  42 1
            2    41  43 1
            3    41  44 2
            4    41  45 2
            5     1   2 1
            6     2   3 1
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10    2   7 1
            11    4   8 2
            12    5   9 1 #Down
            13   10  11 1
            14   11  12 1
            15   12  13 1
            16   13  14 1
            17   10  14 1
            18   15  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   15  24 1 #Down
            28   24  25 1
            29   10  25 1 #Up
            30   11  26 1 #Down
            31   12  27 1 #Up
            32   12  28 1 #Down
            33   15   6 1 #Up
            34   29  30 1
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   29  33 1
            39   13  30 1 #Up
            40   33  34 2
            41   34  35 1
            42   35  36 2
            43   36  37 1
            44   29  37 2
            45   34  38 1
            46   38  39 1
            47   36  40 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   47  85 1
            54   49  84 2
            55   50  83 1 #Down
            56   63  64 1
            57   64  65 1
            58   65  66 1
            59   66  67 1
            60   63  67 1
            61   52  53 2
            62   52  54 1
            63   54  55 1
            64   55  56 2
            65   56  57 1
            66   57  58 2
            67   58  59 1
            68   59  60 2
            69   55  60 1
            70   52  61 1 #Down
            71   61  62 1
            72   63  62 1 #Up
            73   64  82 1 #Down
            74   65  80 1 #Up
            75   65  81 1 #Down
            76   52  51 1 #Up
            77   69  68 1
            78   68  72 1
            79   72  71 2
            80   71  70 1
            81   69  70 1
            82   66  68 1 #Up
            83   70  73 2
            84   73  74 1
            85   74  75 2
            86   75  76 1
            87   69  76 2
            88   73  78 1
            89   78  79 1
            90   75  77 1
BRACKET     1     4.4100  -22.1900    4.4100  -10.1500
            1    27.6500  -10.1500   27.6500  -22.1900
            1  2
  ORIGINAL  1    1   2   3   4   5   6  15  16  17  18  19  20  21  22  23  24
            1   25  10  11  12  13  14  30  29  33  32  31  34  35  36  37  40
            1   38  39  27  28  26   9   8   7
  REPEAT    1   46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61
            1   62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77
            1   78  79  80  81  82  83  84  85
///
ENTRY       D12261                      Drug
NAME        Enpatoran (USAN/INN)
FORMULA     C16H15F3N4
EXACT_MASS  320.1249
MOL_WEIGHT  320.3123
EFFICACY    Antiviral, Autoimmune disease treatment, Toll-like receptor antagonist
COMMENT     Treatment of COVID-19, systemic lupus erythematosus (SLE), cutaneous lupus erythematosus (CLE)
TARGET      TLR7 [HSA:51284] [KO:K05404]
            TLR8 (CD288) [HSA:51311] [KO:K10170]
DBLINKS     CAS: 2101938-42-3
            PDB-CCD: QLH
ATOM        23
            1   C8x C    13.3000  -14.3500
            2   C8x C    13.3000  -15.7500
            3   C8y C    14.5124  -16.4500
            4   C8y C    15.7249  -15.7500
            5   C8y C    15.7249  -14.3500
            6   C8y C    14.5124  -13.6500
            7   C8x C    16.9373  -16.4500
            8   C8x C    18.1497  -15.7500
            9   C8x C    18.1497  -14.3500
            10  N5x N    16.9373  -13.6500
            11  C3b C    14.5124  -12.2500
            12  N3a N    14.5124  -10.8500
            13  N1y N    14.5124  -17.8498
            14  C1x C    13.2832  -18.5597
            15  C1y C    13.2834  -19.9597
            16  C1x C    14.4959  -20.6596
            17  C1y C    15.7251  -19.9497
            18  C1x C    15.7249  -18.5497
            19  C1d C    12.0877  -20.6502
            20  N1a N    16.9563  -20.6606
            21  X   F    10.8752  -21.3502
            22  X   F    11.3877  -19.4378
            23  X   F    12.7877  -21.8626
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13   11  12 3
            14    3  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   15  19 1 #Down
            22   17  20 1 #Down
            23   19  21 1
            24   19  22 1
            25   19  23 1
///
ENTRY       D12262            Mixture   Drug
NAME        Tixagevimab and cilgavimab;
            Tixagevimab (genetical recombination) and cilgavimab (genetical recombination);
            Evusheld (TN)
COMPONENT   Tixagevimab [DR:D11993], Cilgavimab [DR:D11994]
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
REMARK      Therapeutic category: 6250
            ATC code: J06BD03
            Product: D12262<US>
EFFICACY    Antiviral
  DISEASE   Coronavirus disease 2019 [DS:H02398]
COMMENT     For the pre-exposure prophylaxis of coronavirus disease 2019 (COVID-19)
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
///
ENTRY       D12263                      Drug
NAME        Bomedemstat (USAN/INN)
FORMULA     C28H34FN7O2
EXACT_MASS  519.2758
MOL_WEIGHT  519.6137
REMARK      Chemical structure group: DG03211
EFFICACY    Antineoplastic, Lysine-specific histone demethylase 1 inhibitor
TARGET      KDM1A (LSD1) [HSA:23028] [KO:K11450]
DBLINKS     CAS: 1990504-34-1
ATOM        38
            1   C8x C    11.1723  -20.8639
            2   C8y C    11.1723  -22.2700
            3   C8x C    12.3676  -22.9731
            4   C8x C    13.6331  -22.2700
            5   C8y C    13.6331  -20.8639
            6   C8x C    12.3676  -20.1608
            7   C5a C    14.8284  -20.1608
            8   N1b N    16.0237  -20.8639
            9   O5a O    14.8284  -18.7546
            10  C1c C    17.2189  -20.1608
            11  C1b C    18.4142  -20.8639
            12  C5a C    17.2189  -18.7546
            13  O5a O    16.0237  -18.0515
            14  N1y N    18.4142  -18.0515
            15  C1x C    19.6094  -18.7546
            16  C1x C    20.8750  -18.0515
            17  N1y N    20.8750  -16.6453
            18  C1x C    19.6797  -15.9422
            19  C1x C    18.4142  -16.6453
            20  C1a C    22.0702  -15.9422
            21  C1b C    19.6094  -20.1608
            22  C1b C    20.8047  -20.8639
            23  N1b N    21.9999  -20.1608
            24  C1y C    23.1952  -20.8639
            25  C1y C    24.6014  -20.8639
            26  C1x C    23.8983  -22.0591
            27  C8y C    25.7966  -20.1608
            28  C8x C    26.9919  -20.8639
            29  C8x C    28.2574  -20.1608
            30  C8y C    28.2574  -18.7546
            31  C8x C    27.0622  -18.0515
            32  C8x C    25.7966  -18.7546
            33  X   F    29.4781  -18.0564
            34  N4y N     9.9517  -22.9682
            35  C8x C     8.6924  -22.4012
            36  C8x C     7.7642  -23.4237
            37  N5x N     8.4497  -24.6226
            38  N5x N     9.8017  -24.3410
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 1 #Down
            13   12  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   11  21 1
            23   21  22 1
            24   22  23 1
            25   24  23 1 #Up
            26   24  25 1
            27   25  26 1
            28   26  24 1
            29   25  27 1 #Down
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   30  33 1
            37    2  34 1
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   34  38 1
///
ENTRY       D12264                      Drug
NAME        Bomedemstat tosylate (USAN)
FORMULA     C28H34FN7O2. (C7H8O3S)2
EXACT_MASS  863.3146
MOL_WEIGHT  864.0169
REMARK      Chemical structure group: DG03211
EFFICACY    Antineoplastic, Lysine-specific histone demethylase 1 inhibitor
TARGET      KDM1A (LSD1) [HSA:23028] [KO:K11450]
DBLINKS     CAS: 1990504-72-7
ATOM        60
            1   C8x C     9.1271  -16.7705
            2   C8y C     9.1271  -18.1738
            3   C8x C    10.3200  -18.8755
            4   C8x C    11.5830  -18.1738
            5   C8y C    11.5830  -16.7705
            6   C8x C    10.3200  -16.0688
            7   C5a C    12.7759  -16.0688
            8   N1b N    13.9688  -16.7705
            9   O5a O    12.7759  -14.6654
            10  C1c C    15.1616  -16.0688
            11  C1b C    16.3545  -16.7705
            12  C5a C    15.1616  -14.6654
            13  O5a O    13.9688  -13.9637
            14  N1y N    16.3545  -13.9637
            15  C1x C    17.5474  -14.6654
            16  C1x C    18.8104  -13.9637
            17  N1y N    18.8104  -12.5603
            18  C1x C    17.6176  -11.8586
            19  C1x C    16.3545  -12.5603
            20  C1a C    20.0033  -11.8586
            21  C1b C    17.5474  -16.0688
            22  C1b C    18.7403  -16.7705
            23  N1b N    19.9331  -16.0688
            24  C1y C    21.1260  -16.7705
            25  C1y C    22.5294  -16.7705
            26  C1x C    21.8277  -17.9633
            27  C8y C    23.7924  -16.0688
            28  C8x C    24.9853  -16.7705
            29  C8x C    26.2483  -16.0688
            30  C8y C    26.2483  -14.6654
            31  C8x C    25.0555  -13.9637
            32  C8x C    23.7924  -14.6654
            33  X   F    27.4412  -13.9637
            34  N4y N     7.8640  -18.8755
            35  C8x C     6.6009  -18.3142
            36  C8x C     5.6887  -19.3667
            37  N5x N     6.3904  -20.5596
            38  N5x N     7.7236  -20.2789
            39  C8x C    28.9801  -16.8001
            40  C8x C    28.9801  -18.2001
            41  C8y C    30.1925  -18.9001
            42  C8x C    31.4051  -18.2001
            43  C8x C    31.4051  -16.8001
            44  C8y C    30.1925  -16.1001
            45  C1a C    30.1925  -20.2999
            46  S4a S    30.1925  -14.7003
            47  O1d O    30.1925  -13.3003
            48  O1d O    28.7925  -14.7003
            49  O1d O    31.5926  -14.7003
            50  C8x C    28.9801  -16.8001
            51  C8x C    28.9801  -18.2001
            52  C8y C    30.1925  -18.9001
            53  C8x C    31.4051  -18.2001
            54  C8x C    31.4051  -16.8001
            55  C8y C    30.1925  -16.1001
            56  S4a S    30.1925  -14.7003
            57  O1d O    30.1925  -13.3003
            58  O1d O    28.7925  -14.7003
            59  O1d O    31.5926  -14.7003
            60  C1a C    30.1925  -20.2999
BOND        64
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   10  12 1 #Down
            13   12  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   17  20 1
            22   11  21 1
            23   21  22 1
            24   22  23 1
            25   24  23 1 #Up
            26   24  25 1
            27   25  26 1
            28   26  24 1
            29   25  27 1 #Down
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   30  33 1
            37    2  34 1
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   34  38 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   39  44 1
            49   41  45 1
            50   44  46 1
            51   46  47 1
            52   46  48 2
            53   46  49 2
            54   50  51 2
            55   51  52 1
            56   52  53 2
            57   53  54 1
            58   54  55 2
            59   50  55 1
            60   52  60 1
            61   55  56 1
            62   56  57 1
            63   56  58 2
            64   56  59 2
BRACKET     1    28.3500  -21.2800   28.3500  -12.7400
            1    32.4800  -12.7400   32.4800  -21.2800
            1  2
  ORIGINAL  1   39  40  41  42  43  44  46  47  48  49  45
  REPEAT    1   50  51  52  53  54  55  56  57  58  59  60
///
ENTRY       D12265                      Drug
NAME        Mavacamten (USAN/INN);
            Camzyos (TN)
FORMULA     C15H19N3O2
EXACT_MASS  273.1477
MOL_WEIGHT  273.3303
CLASS       Metabolizing enzyme substrate
             DG01642  CYP2C9 substrate
             DG01639  CYP2C19 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      Product: D12265<US>
EFFICACY    beta-Cardiac myosin inhibitor
  DISEASE   Hypertrophic cardiomyopathy [DS:H00292]
COMMENT     Treatment of hypertrophic cardiomyopathy
TARGET      MYH7 [HSA:4625] [KO:K17751]
METABOLISM  Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576], CYP2C9 [HSA:1559]
INTERACTION  
DBLINKS     CAS: 1642288-47-8
ATOM        20
            1   C8x C     7.2800  -16.6600
            2   C8x C     7.2800  -18.0600
            3   C8x C     8.4924  -18.7600
            4   C8x C     9.7049  -18.0600
            5   C8y C     9.7049  -16.6600
            6   C8x C     8.4924  -15.9600
            7   C1c C    10.9360  -15.9490
            8   N1b N    12.1412  -16.6447
            9   C8y C    13.3235  -15.9619
            10  C8x C    14.5175  -16.6512
            11  C8y C    15.7299  -15.9512
            12  N4y N    15.7299  -14.5512
            13  C8y C    14.5360  -13.8619
            14  N4x N    13.3235  -14.5619
            15  C1c C    16.9534  -13.8446
            16  C1a C    18.1624  -14.5425
            17  C1a C    16.9532  -12.4601
            18  O5x O    14.5359  -12.4602
            19  O5x O    16.9612  -16.6622
            20  C1a C    10.9357  -14.5601
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 1
            19   13  18 2
            20   11  19 2
            21    7  20 1 #Down
///
ENTRY       D12266                      Drug
NAME        Pelabresib (USAN/INN);
            Pelabresib hydrate
FORMULA     C20H16ClN3O2. H2O
EXACT_MASS  383.1037
MOL_WEIGHT  383.8282
EFFICACY    Antineoplastic, BET inhibitor
COMMENT     Treatment of myelofibrosis
TARGET      BRD2 [HSA:6046] [KO:K08871]
            BRD3 [HSA:8019] [KO:K11721]
            BRD4 [HSA:23476] [KO:K11722]
            BRDT [HSA:676] [KO:K11724]
DBLINKS     CAS: 1845726-14-8
ATOM        27
            1   C2y C    17.1759  -16.4779
            2   C8y C    16.3343  -15.3559
            3   C8y C    16.6849  -14.0237
            4   C8y C    17.9471  -13.3225
            5   N2x N    18.5781  -16.4779
            6   C8y C    19.1391  -14.0237
            7   C1y C    19.4196  -15.4261
            8   C8y C    16.4747  -17.7399
            9   C8x C    17.1759  -18.9320
            10  C8x C    15.0723  -17.7399
            11  C8x C    14.3711  -18.9320
            12  C8y C    15.0723  -20.1941
            13  C8x C    16.4747  -20.1941
            14  O2x O    20.1208  -13.0421
            15  N5x N    19.5599  -11.7799
            16  C8y C    18.1575  -11.9903
            17  C1a C    17.1759  -11.0086
            18  X   Cl   14.3711  -21.3861
            19  C1b C    20.8220  -15.7767
            20  C5a C    22.0140  -15.0755
            21  N1a N    23.2060  -15.7767
            22  O5a O    22.0140  -13.6731
            23  C8x C    15.6884  -13.0360
            24  C8x C    14.3346  -13.4052
            25  C8x C    13.9840  -14.7374
            26  C8x C    14.9807  -15.7251
            27  O0  O    21.3500  -20.7900
BOND        29
            1     3   4 1
            2     1   5 2
            3     4   6 2
            4     5   7 1
            5     1   2 1
            6     6   7 1
            7     1   8 1
            8     8   9 1
            9     8  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    9  13 2
            14    6  14 1
            15   14  15 1
            16   15  16 2
            17    4  16 1
            18   16  17 1
            19   12  18 1
            20    7  19 1 #Down
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24    2   3 1
            25    3  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29    2  26 2
///
ENTRY       D12267                      Drug
NAME        Romlusevimab (USAN)
FORMULA     C6354H9808N1676O202S40
EXACT_MASS  114111.7555
MOL_WEIGHT  114191.5713
SEQUENCE    (Heavy chain)
            QVQLVQSGSE LKKPGASVKV SCKASGYTFT TYVMNWVRQA PGQGLEWMGW INTNTGNPTY
            AQGFTGRFVF SLDTSVSTAS LQISSLKAED TAVYYCSSEI TTLGGMDVWG QGTTVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLYITREPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPG
            (Light chain)
            SYVLTQPPSV SVAPGKTARI TCGGNNIGSK SVHWYQQKPG QAPVLVIYYD SDRPSGIPER
            FSGSNSGNTA TLTISGVEAG DEADYYCQVW DSISDHRVFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H96, H146-H202, H222-L213, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'213, H'263-H'323, H'369-H'427, L22-L87, L136-L195, L'22-L'87, L'136-L'195)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2509447-08-7
///
ENTRY       D12268                      Drug
NAME        Subasumstat (USAN)
FORMULA     C25H28ClN5O5S2
EXACT_MASS  577.122
MOL_WEIGHT  578.1033
EFFICACY    Antineoplastic, Sumoylation inhibitor
TARGET      UBLE1 [HSA:10055 10054] [KO:K10684 K10685]
DBLINKS     CAS: 1858276-04-6
ATOM        38
            1   C8y C    11.7600  -18.6900
            2   C8x C    11.7600  -20.0900
            3   C8x C    12.9724  -20.7900
            4   C8y C    14.1849  -20.0900
            5   C8y C    14.1849  -18.6900
            6   C8x C    12.9724  -17.9900
            7   C1x C    15.3973  -20.7900
            8   C1x C    16.6097  -20.0900
            9   N1x N    16.6097  -18.6900
            10  C1y C    15.3973  -17.9900
            11  C8y C    15.3973  -16.5900
            12  C8y C    16.5317  -15.7658
            13  S2x S    16.0984  -14.4323
            14  C8y C    14.6962  -14.4323
            15  C8x C    14.2629  -15.7658
            16  C5a C    13.8688  -13.2935
            17  C8y C    12.4671  -13.3008
            18  O5a O    14.4966  -12.0531
            19  C8y C    11.7586  -12.0884
            20  N5x N    10.3586  -12.0957
            21  C8x C     9.6650  -13.3118
            22  N5x N    10.3735  -14.5242
            23  C8x C    11.7734  -14.5169
            24  N1b N    12.4434  -10.8881
            25  C1y C    11.7551   -9.7104
            26  C1x C    12.1927   -8.3985
            27  C1y C    11.0803   -7.5752
            28  C1y C     9.9535   -8.3787
            29  C1x C    10.3695   -9.6986
            30  O1a O     8.6204   -7.9323
            31  C1b C    11.0931   -6.1604
            32  O2a O    12.2867   -5.4852
            33  S4a S    13.5059   -6.2040
            34  N1a N    14.7184   -6.9040
            35  O3c O    12.8059   -7.4165
            36  O3c O    14.2059   -4.9916
            37  C1a C    17.8479  -16.1934
            38  X   Cl   10.5476  -17.9900
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   11  15 1
            18   14  16 1
            19   16  17 1
            20   16  18 2
            21   17  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   17  23 1
            27   19  24 1
            28   25  24 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1
            34   28  30 1 #Down
            35   27  31 1 #Up
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   33  35 2
            40   33  36 2
            41   12  37 1
            42    1  38 1
///
ENTRY       D12269            Mixture   Drug
NAME        Nirmatrelvir and ritonavir;
            Paxlovid (TN)
COMPONENT   Nirmatrelvir [DR:D12244], Ritonavir [DR:D00427]
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
            Metabolizing enzyme substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
            Metabolizing enzyme inhibitor
             DG02852  CYP3A/CYP3A4 inhibitor
REMARK      Therapeutic category: 6250
            Product: D12269<JP/US>
EFFICACY    Antiviral
  DISEASE   Coronavirus disease 2019 [DS:H02398]
METABOLISM  Enzyme: CYP3A4 [HSA:1576]
INTERACTION CYP inhibition: CYP3A [HSA:1576 1577 1551]
DBLINKS     ChEBI: 192712
///
ENTRY       D12270            Mixture   Drug
NAME        Bupivacaine and meloxicam;
            Zynrelef (TN)
COMPONENT   Bupivacaine [DR:D07552], Meloxicam [DR:D00969]
REMARK      ATC code: N01BB59
            Product: D12270<US>
EFFICACY    Anesthetic
///
ENTRY       D12271                      Drug
NAME        Batiraxcept (USAN)
FORMULA     C4166H6450N1130O1290S26
EXACT_MASS  93780.6588
MOL_WEIGHT  93838.2762
SEQUENCE    EESPFVSNPG NITGARGLTG TLRCQLQVQG EPPEVHWLRD GQILELVDST QTQVPLGEDE
            QGDWIVASQL RITSLQLSDT GQYQCLVFLG HQTFVSQPGY VRLEGLPYFL EEPEDRTVAA
            NTPFNLSCQA QGPPEPVDLL WLQDAVPLAT APGHGPQRSL HVPGLNKTSS FSCEAHNAKG
            VTTSRTATIT VLPQQGGGGS DKTHTCPPCP APELLGGPSV FLFPPKPKDT LMISRTPEVT
            CVVVDVSHED PEVKFNWYVD GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK
            CKVSNKALPA PIEKTISKAK GQPREPQVYT LPPSREEMTK NQVSLTCLVK GFYPSDIAVE
            WESNGQPENN YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS
            LSLSPG
            (Disulfide bridge: 24-85, 128-173, 206-206', 209-209', 241-301, 341-405, 24'-85', 128'-173', 241'-301', 347'-405)
  TYPE      Peptide
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
COMMENT     Treatment of ovarian cancer
TARGET      AXL [HSA:558] [KO:K05115]
DBLINKS     CAS: 2268717-61-7
///
ENTRY       D12272                      Drug
NAME        Branaplam (USAN/INN)
FORMULA     C22H27N5O2
EXACT_MASS  393.2165
MOL_WEIGHT  393.4821
REMARK      Chemical structure group: DG03212
EFFICACY    Protein modulator
TARGET      SMN2 [HSA:6607] [KO:K13129]
DBLINKS     CAS: 1562338-42-4
ATOM        29
            1   C8x C     5.9500  -15.1200
            2   C8y C     5.9500  -16.5200
            3   C8x C     7.1624  -17.2200
            4   C8y C     8.3749  -16.5200
            5   C8y C     8.3749  -15.1200
            6   C8x C     7.1624  -14.4200
            7   C8y C     9.6060  -14.4090
            8   N5x N    10.8112  -15.1047
            9   N5x N    12.0235  -14.4046
            10  C8y C    12.0235  -13.0046
            11  C8x C    10.8183  -12.3089
            12  C8x C     9.6059  -13.0090
            13  O2a O    13.2414  -12.3012
            14  C1y C    14.4534  -13.0007
            15  C1x C    14.4540  -14.4196
            16  C1z C    15.6667  -15.1190
            17  N1x N    16.8789  -14.4185
            18  C1z C    16.8782  -12.9996
            19  C1x C    15.6655  -12.3002
            20  C1a C    14.9667  -16.3315
            21  C1a C    16.3667  -16.3315
            22  C1a C    17.5782  -11.7872
            23  C1a C    18.2782  -12.9996
            24  C8y C     4.7376  -17.2200
            25  C8x C     3.4774  -16.6588
            26  N4x N     2.5543  -17.6839
            27  N5x N     3.2439  -18.8786
            28  C8x C     4.5932  -18.5919
            29  O1a O     9.6060  -17.2310
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 1
            26    2  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   24  28 1
            32    4  29 1
///
ENTRY       D12273                      Drug
NAME        Branaplam hydrochloride (USAN)
FORMULA     C22H27N5O2. HCl
EXACT_MASS  429.1932
MOL_WEIGHT  429.943
REMARK      Chemical structure group: DG03212
EFFICACY    Protein modulator
TARGET      SMN2 [HSA:6607] [KO:K13129]
DBLINKS     CAS: 1562338-39-9
ATOM        30
            1   C8x C    14.1825  -15.9380
            2   C8y C    14.1825  -17.3422
            3   C8x C    15.3761  -18.0443
            4   C8y C    16.6399  -17.3422
            5   C8y C    16.6399  -15.9380
            6   C8x C    15.3761  -15.2359
            7   C8y C    17.8335  -15.2359
            8   N5x N    19.0973  -15.9380
            9   N5x N    20.2908  -15.2359
            10  C8y C    20.2908  -13.8317
            11  C8x C    19.0973  -13.1296
            12  C8x C    17.8335  -13.8317
            13  O2a O    21.4844  -13.1296
            14  C1y C    22.7482  -13.8317
            15  C1x C    22.7482  -15.2359
            16  C1z C    23.9418  -15.9380
            17  N1x N    25.1354  -15.2359
            18  C1z C    25.1354  -13.8317
            19  C1x C    23.9418  -13.1296
            20  C1a C    23.2397  -17.1316
            21  C1a C    24.6439  -17.1316
            22  C1a C    25.8375  -12.6381
            23  C1a C    26.5396  -13.8317
            24  C8y C    12.9889  -18.0443
            25  C8x C    11.7252  -17.4826
            26  N4x N    10.8124  -18.5358
            27  N5x N    11.4443  -19.7294
            28  C8x C    12.8485  -19.4485
            29  O1a O    17.8335  -18.0443
            30  X   Cl   27.7200  -19.7400
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 1
            26    2  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31   24  28 1
            32    4  29 1
///
ENTRY       D12274                      Drug
NAME        Cedirogant (USAN/INN)
FORMULA     C24H20Cl3F3N2O3
EXACT_MASS  546.0492
MOL_WEIGHT  547.7814
EFFICACY    Anti-inflammatory disease, RAR related orphan receptor gamma inverse agonist/antagonist
COMMENT     Treatment of psoriasis
TARGET      NR1F3 (RORC) [HSA:6097] [KO:K08534]
DBLINKS     CAS: 2055496-11-0
ATOM        35
            1   C1x C    22.6800  -12.6700
            2   N1y N    22.6800  -14.0700
            3   C1x C    23.8924  -14.7700
            4   C1x C    25.1049  -14.0700
            5   C1y C    25.1049  -12.6700
            6   C1x C    23.8924  -11.9700
            7   C1b C    26.3360  -11.9590
            8   C6a C    27.5412  -12.6547
            9   O6a O    28.7235  -11.9719
            10  O6a O    27.5416  -14.0696
            11  C5a C    21.4676  -14.7700
            12  C8y C    20.2721  -14.0796
            13  O5a O    21.4675  -16.1698
            14  C8x C    20.2720  -12.6703
            15  C8x C    19.0596  -11.9703
            16  C8y C    17.8472  -12.6703
            17  C8y C    17.8472  -14.0797
            18  C8y C    19.0596  -14.7796
            19  X   Cl   16.6367  -11.9715
            20  X   Cl   19.0595  -16.1699
            21  C1b C    16.6411  -14.7760
            22  N4y N    16.6411  -16.1760
            23  C8y C    15.5238  -16.9879
            24  C8y C    15.9506  -18.3014
            25  C8x C    17.3318  -18.3013
            26  C8x C    17.7585  -16.9878
            27  C8y C    14.1543  -16.6969
            28  C8x C    13.2176  -17.7374
            29  C8y C    13.6445  -19.0509
            30  C8x C    15.0139  -19.3419
            31  X   Cl   13.7296  -15.3915
            32  C1d C    12.7156  -20.0826
            33  X   F    13.7056  -21.0725
            34  X   F    11.7257  -19.0926
            35  X   F    11.7257  -21.0725
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    2  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   12  18 1
            20   16  19 1
            21   18  20 1
            22   17  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 2
            28   22  26 1
            29   23  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   24  30 2
            34   27  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       D12275                      Drug
NAME        Cobitolimod (USAN/INN)
FORMULA     C185H233N73O106P18S6
EXACT_MASS  5921.8687
MOL_WEIGHT  5925.1727
REMARK      Chemical structure group: DG03213
EFFICACY    Immunomodulator, Toll-like receptor agonist
COMMENT     Antisense oligonucleotide
            Treatment of moderate to severe Ulcerative colitis
TARGET      TLR9 (CD289) [HSA:54106] [KO:K10161]
DBLINKS     CAS: 1226822-98-5
///
ENTRY       D12276                      Drug
NAME        Cobitolimod sodium (USAN)
FORMULA     C185H215N73O105P18S6.Na18
EXACT_MASS  6301.5488
MOL_WEIGHT  6304.8463
REMARK      Chemical structure group: DG03213
EFFICACY    Immunomodulator, Toll-like receptor agonist
COMMENT     Antisense oligonucleotide
            Treatment of moderate to severe Ulcerative colitis
TARGET      TLR9 (CD289) [HSA:54106] [KO:K10161]
DBLINKS     CAS: 1527479-55-5
///
ENTRY       D12277                      Drug
NAME        Ilofotase alfa (USAN)
FORMULA     C4634H7226N1300O1429S36
EXACT_MASS  105102.2674
MOL_WEIGHT  105167.1508
SEQUENCE    VIPAEEENPA FWNRQAAEAL DAAKKLQPIQ KVAKNLILFL GDGLGVPTVT ATRILKGQKN
            GKLGPETPLA MDRFPYLALS KTYNVDRQVP DSAATATAYL CGVKANFQTI GLSAAARFNQ
            CNTTRGNEVI SVMNRAKQAG KSVGVVTTTR VQHASPAGTY AHTVNRNWYS DADMPASARQ
            EGCQDIATQL ISNMDIDVIL GGGRKYMFPM GTPDPEYPAD ASQNGIRLDG KNLVQEWLAK
            HQGAWYVWNR TELMQASLDQ SVTHLMGLFE PGDTKYEILR DPTLDPSLME MTEAALRLLS
            RNPRGFYLFV EGGRIDHGHH EGVAYQAVTE AVMFDDAIER AGQLTSEEDT LTLVTADHSH
            VFSFGGYPLR GSSIFGLAPG KARDRKAYTV LLYGNGPGYV LKDGARPDVT ESESGSPEYR
            QQSAVPLDEE THGGEDVAVF ARGPQAHLVH GVQEQSFVAH VMAFAACLEP YTACDLALPA
            CTTD
            (Disulfide bridge: 121-183, 467-484, 481-481', 121'-183', 467'-484')
  TYPE      Peptide
EFFICACY    Enzyme replacement (intestinal alkaline phosphatase)
COMMENT     Enzyme replacement therapy product
            Treatment of sepsis-associated acute kidney injury
TARGET      ALPI (IAP) [HSA:248] [KO:K01077]
DBLINKS     CAS: 2387636-92-0
///
ENTRY       D12278                      Drug
NAME        Izokibep (USAN/INN)
FORMULA     C824H1292N216O276
EXACT_MASS  18629.3704
MOL_WEIGHT  18640.3569
SEQUENCE    AEAKYAKEAD DAAVEIASLP NLTWDQWYAF IQKLRDDPSQ SSELLSEAKK LNDSQAPKAS
            GSLAEAKEAA NAELDSYGVS DFYKRLIDKA KTVEGVEALK DAILAALPGT GGGGSAEAKY
            AKEADDAAVE IASLPNLTWD QWYAFIQKLR DDPSQSSELL SEAKKLNDSQ APK
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory
COMMENT     Affibody molecule
            Treatment of non-infectious, non-anterior uveitis
TARGET      IL17A [HSA:3605] [KO:K05489]
DBLINKS     CAS: 2226130-02-3
///
ENTRY       D12279                      Drug
NAME        Mipasetamab (USAN/INN)
FORMULA     C6472H9946N1714O2024S44
EXACT_MASS  145469.5749
MOL_WEIGHT  145559.351
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMSWVRQA PGKGLEWVAT ISSGGSYTYY
            PDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARHP IYYTYDDTMD YWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP G
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCSASSSVS SGNFHWYQQK PGLAPRLLIY RTSNLASGIP
            ARFSGSGSGT DFTLTISSLE PEDFAVYYCQ QWSGYPWTFG GGTKLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L215, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'215, H'266-H'326, H'372-H'430, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-AXL antibody
COMMENT     Monoclonal antibody
            Treatment of solid tumors
TARGET      AXL [HSA:558] [KO:K05115]
DBLINKS     CAS: 2361055-48-1
///
ENTRY       D12280                      Drug
NAME        Mipasetamab uzoptirine (USAN/INN)
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      AXL [HSA:558] [KO:K05115]
DBLINKS     CAS: 2304799-73-1
///
ENTRY       D12281                      Drug
NAME        Motixafortide (USAN/INN)
FORMULA     C97H144FN33O19S2
EXACT_MASS  2158.0742
MOL_WEIGHT  2159.5194
REMARK      Chemical structure group: DG03214
EFFICACY    Antineoplastic
TARGET      CXCR4 (CD184) [HSA:7852] [KO:K04189]
DBLINKS     CAS: 664334-36-5
///
ENTRY       D12282                      Drug
NAME        Motixafortide acetate (USAN)
FORMULA     C97H144FN33O19S2. (C2H4O2)x
REMARK      Chemical structure group: DG03214
EFFICACY    Antineoplastic
TARGET      CXCR4 (CD184) [HSA:7852] [KO:K04189]
DBLINKS     CAS: 2639893-42-6
///
ENTRY       D12283                      Drug
NAME        Ociperlimab (USAN/INN)
FORMULA     C6446H10008N1714O2013S46
EXACT_MASS  145108.0602
MOL_WEIGHT  145197.7017
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYYMYWVRQA PGKGLEWVAY ITKGGGSTYY
            PDSVKGRFTI SRDNAKNTLY LQMNSLRAED TAVYYCARQT NYDFTMDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCKASQDVG TSVAWYQQKP GQAPRLLIYW ASARHTGIPA
            RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ YSSYPLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-TIGIT receptor antibody
COMMENT     Monoclonal antibody
TARGET      TIGIT [HSA:201633] [KO:K16350]
DBLINKS     CAS: 2342597-93-5
///
ENTRY       D12284                      Drug
NAME        Recifercept (USAN/INN)
FORMULA     C1645H2580N476O522S11
EXACT_MASS  37706.69
MOL_WEIGHT  37729.6777
SEQUENCE    ESLGTEQRVV GRAAEVPGPE PGQQEQLVFG SGDAVELSCP PPGGGPMGPT VWVKDGTGLV
            PSERVLVGPQ RLQVLNASHE DSGAYSCRQR LTQRVLCHFS VRVTDAPSSG DDEDGEDEAE
            DTGVDTGAPY WTRPERMDKK LLAVPAANTV RFRCPAAGNP TPSISWLKNG REFRGEHRIG
            GIKLRHQQWS LVMESVVPSD RGNYTCVVEN KFGSIRQTYT LDVLERSPHR PILQAGLPAN
            QTAVLGSDVE FHCKVYSDAQ PHIQWLKHVE VNGSKVGPDG TPYVTVLKTA GANTTDKELE
            VLSLHNVTFE DAGEYTCLAG NSIGFSHHSA WLVVLPVSLE SNASMSSNT
            (Disulfide bridge: 39-97, 154-206, 253-317)
  TYPE      Peptide
EFFICACY    Congenital disease treatment
COMMENT     Ligand decoy
            Treatment of achondroplasia
TARGET      FGFR3 (CD333) [HSA:2261] [KO:K05094]
DBLINKS     CAS: 2226238-09-9
///
ENTRY       D12285                      Drug
NAME        Remibrutinib (USAN/INN)
FORMULA     C27H27F2N5O3
EXACT_MASS  507.2082
MOL_WEIGHT  507.5318
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Autoimmune disease treatment, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of chronic spontaneous urticaria
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1787294-07-8
ATOM        37
            1   C8y C    10.9200  -14.7700
            2   C8y C    10.9200  -13.3700
            3   N5x N     9.7300  -12.6700
            4   C8x C     8.4700  -13.3700
            5   N5x N     8.4700  -14.7700
            6   C8y C     9.7300  -15.4700
            7   N1a N     9.7300  -16.8700
            8   O2a O    12.1100  -15.4700
            9   C1b C    12.1100  -16.8700
            10  C1b C    13.3000  -17.5700
            11  C8y C    12.1100  -12.6700
            12  C8y C    13.3000  -13.3700
            13  C8y C    14.5600  -12.6700
            14  C8x C    14.5600  -11.2700
            15  C8y C    13.3700  -10.5700
            16  C8x C    12.1100  -11.2700
            17  C1a C    13.3000  -14.7000
            18  X   F    13.3700   -9.1700
            19  N1b N    15.7500  -13.3700
            20  C5a C    16.9400  -12.6700
            21  C8y C    18.1300  -13.3700
            22  O5a O    16.9400  -11.2700
            23  C8x C    18.1300  -14.7700
            24  C8x C    19.3900  -15.4700
            25  C8y C    20.5800  -14.7700
            26  C8x C    20.5800  -13.3700
            27  C8y C    19.3900  -12.6700
            28  X   F    19.3900  -11.2700
            29  C1y C    21.7700  -15.4700
            30  C1x C    23.1700  -15.4700
            31  C1x C    22.4700  -16.6600
            32  N1c N    14.4900  -16.8700
            33  C5a C    15.6800  -17.5700
            34  C1a C    14.4900  -15.4700
            35  C2b C    16.8700  -16.8700
            36  O5a O    15.6800  -18.9700
            37  C2a C    18.0600  -17.5700
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   12  17 1
            19   15  18 1
            20   13  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   21  27 1
            30   27  28 1
            31   25  29 1
            32   30  29 1
            33   29  31 1
            34   31  30 1
            35   10  32 1
            36   32  33 1
            37   32  34 1
            38   33  35 1
            39   33  36 2
            40   35  37 2
///
ENTRY       D12286                      Drug
NAME        Sepiapterin (USAN)
FORMULA     C9H11N5O3
EXACT_MASS  237.0862
MOL_WEIGHT  237.2153
REMARK      Same as: C00835
EFFICACY    Antihyperphenylalaninemia
COMMENT     Treatment of hyperphenylalaninemia associated with phenylketonuria (PKU) and primary BH4 deficiencies
DBLINKS     CAS: 17094-01-8
ATOM        17
            1   N4x N    15.0078  -16.1944
            2   C8y C    15.0078  -17.5905
            3   N5x N    16.2642  -18.2885
            4   C8y C    16.2642  -15.4964
            5   C8y C    17.4509  -16.1944
            6   C8y C    17.4509  -17.5905
            7   N1x N    18.6375  -18.2885
            8   C1x C    19.8939  -17.5905
            9   C2y C    19.8939  -16.1944
            10  N2x N    18.6375  -15.4964
            11  C5a C    21.0806  -15.4964
            12  C1c C    22.2672  -16.1944
            13  C1a C    23.5237  -15.4964
            14  O1a O    22.2672  -17.5905
            15  O5a O    21.0806  -14.1003
            16  N1a N    13.8211  -18.2885
            17  O5x O    16.2642  -14.1003
BOND        18
            1     8   9 1
            2     9  10 2
            3    10   5 1
            4     4   1 1
            5     9  11 1
            6    11  12 1
            7    12  13 1
            8     1   2 1
            9    12  14 1 #Down
            10    2   3 2
            11   11  15 2
            12    3   6 1
            13    2  16 1
            14    5   4 1
            15    4  17 2
            16    5   6 2
            17    6   7 1
            18    7   8 1
///
ENTRY       D12287                      Drug
NAME        Terevalefim (USAN/INN)
FORMULA     C9H8N2S
EXACT_MASS  176.0408
MOL_WEIGHT  176.2382
EFFICACY    Renal function improving agent
COMMENT     Treatment of acute organ injury such as delayed graft function and acute kidney injury
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 1070881-42-3
ATOM        12
            1   C2b C     9.5200  -13.5800
            2   C2b C    10.7100  -14.2800
            3   C8y C     8.3300  -14.2800
            4   C8y C    11.9000  -13.5800
            5   S2x S    13.1600  -14.1400
            6   C8x C    14.0700  -13.1600
            7   C8x C    13.4400  -11.9700
            8   C8x C    12.0400  -12.2500
            9   N5x N     7.0700  -13.7200
            10  N4x N     6.0900  -14.7700
            11  C8x C     6.7900  -15.9600
            12  C8x C     8.1900  -15.6800
BOND        13
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     4   8 2
            9     3   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    3  12 1
///
ENTRY       D12288                      Drug
NAME        Ulonivirine
FORMULA     C18H8ClF6N5O3
EXACT_MASS  491.022
MOL_WEIGHT  491.7312
EFFICACY    Antiviral, Reverse transcriptase inhibitor
TARGET      HIV-1 reverse transcriptase [KO:K24802]
DBLINKS     CAS: 1591823-76-5
ATOM        33
            1   C8x C     7.1400  -23.1700
            2   C8y C     7.1400  -24.5700
            3   C8x C     8.3524  -25.2700
            4   C8y C     9.5649  -24.5700
            5   C8x C     9.5649  -23.1700
            6   C8y C     8.3524  -22.4700
            7   C3b C     5.9276  -25.2700
            8   N3a N     4.7151  -25.9700
            9   X   Cl    8.3524  -21.0702
            10  O2a O    10.7960  -25.2810
            11  C8y C    12.0012  -24.5853
            12  C8y C    13.1835  -25.2681
            13  N5x N    14.3960  -24.5683
            14  C8x C    14.3962  -23.1683
            15  N4y N    13.2138  -22.4855
            16  C8y C    12.0013  -23.1853
            17  O5x O    10.7589  -22.4678
            18  C1d C    13.1834  -26.6698
            19  X   F    14.5834  -26.6698
            20  X   F    11.7834  -26.6698
            21  X   F    13.1834  -28.0698
            22  C1b C    13.2138  -21.0701
            23  C8y C    14.4384  -20.3630
            24  C8x C    15.6400  -21.0568
            25  C8y C    16.8524  -20.3569
            26  C8y C    16.8525  -18.9569
            27  N4x N    15.6509  -18.2631
            28  N5x N    14.4384  -18.9630
            29  C1d C    18.0837  -21.0678
            30  X   F    19.2962  -21.7678
            31  X   F    17.3837  -22.2802
            32  X   F    18.7837  -19.8553
            33  O5x O    18.0722  -18.2526
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 3
            9     6   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   16  17 2
            19   12  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23   15  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 2
            31   25  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35   26  33 2
///
ENTRY       D12289                      Drug
NAME        Vamifeport (USAN/INN)
FORMULA     C21H21FN6O2
EXACT_MASS  408.171
MOL_WEIGHT  408.4288
REMARK      Chemical structure group: DG03215
EFFICACY    Ferroportin inhibitor
COMMENT     Treatment of diseases related to dysregulation in iron metabolism
TARGET      SLC40A1 (FPN1, IREG1) [HSA:30061] [KO:K14685]
DBLINKS     CAS: 2095668-10-1
ATOM        30
            1   C8y C     6.0200  -12.9500
            2   C1b C     7.2100  -13.6500
            3   C1b C     8.4000  -12.9500
            4   N1b N     9.5900  -13.6500
            5   C1b C    10.7800  -12.9500
            6   C1b C    11.9700  -13.6500
            7   C8y C    13.1600  -12.9500
            8   N5x N    14.3500  -13.7200
            9   C8y C    15.4000  -12.8800
            10  C8x C    14.9100  -11.6200
            11  O2x O    13.5800  -11.6200
            12  C5a C    16.5900  -13.5800
            13  N1b N    17.7800  -12.8800
            14  O5a O    16.5900  -14.9800
            15  C1b C    18.9700  -13.5800
            16  C8y C    20.1600  -12.8800
            17  N5x N    21.3781  -13.5701
            18  C8x C    22.5148  -12.8603
            19  C8x C    22.5734  -11.4603
            20  C8x C    21.3553  -10.7702
            21  C8y C    20.1486  -11.4800
            22  X   F    18.9392  -10.7948
            23  N5x N     5.8850  -11.5565
            24  C8y C     4.5180  -11.2543
            25  C8y C     3.8081  -12.4610
            26  N4x N     4.7364  -13.5090
            27  C8x C     3.8278  -10.0362
            28  C8x C     2.4279  -10.0249
            29  C8x C     1.7181  -11.2316
            30  C8x C     2.4082  -12.4497
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   21  22 1
            24    1  23 2
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28    1  26 1
            29   24  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
///
ENTRY       D12290                      Drug
NAME        Vamifeport trihydrochloride (USAN)
FORMULA     C21H21FN6O2. 3HCl
EXACT_MASS  516.101
MOL_WEIGHT  517.8117
REMARK      Chemical structure group: DG03215
EFFICACY    Ferroportin inhibitor
COMMENT     Treatment of diseases related to dysregulation in iron metabolism
TARGET      SLC40A1 (FPN1, IREG1) [HSA:30061] [KO:K14685]
DBLINKS     CAS: 2095668-11-2
ATOM        33
            1   C8y C    12.5648  -16.6365
            2   C1b C    13.7581  -17.3384
            3   C1b C    14.9514  -16.6365
            4   N1b N    16.1447  -17.3384
            5   C1b C    17.3381  -16.6365
            6   C1b C    18.6016  -17.3384
            7   C8y C    19.7949  -16.6365
            8   N5x N    20.9882  -17.4086
            9   C8y C    22.0411  -16.5663
            10  C8x C    21.5498  -15.3028
            11  O2x O    20.2161  -15.3028
            12  C5a C    23.2345  -17.2683
            13  N1b N    24.4278  -16.5663
            14  O5a O    23.2345  -18.6722
            15  C1b C    25.6913  -17.2683
            16  C8y C    26.8846  -16.5663
            17  N5x N    28.0779  -17.2683
            18  C8x C    29.2713  -16.4961
            19  C8x C    29.2713  -15.0922
            20  C8x C    28.0779  -14.3902
            21  C8y C    26.8846  -15.1624
            22  X   F    25.6211  -14.4604
            23  N5x N    12.4244  -15.2326
            24  C8y C    11.0205  -14.8816
            25  C8y C    10.3185  -16.1451
            26  N4x N    11.2311  -17.1981
            27  C8x C    10.3185  -13.6883
            28  C8x C     8.9146  -13.6883
            29  C8x C     8.2127  -14.8816
            30  C8x C     8.9146  -16.1449
            31  X   Cl   16.3100  -12.8100
            32  X   Cl   16.3100  -12.8100
            33  X   Cl   16.3100  -12.8100
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   21  22 1
            24    1  23 2
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28    1  26 1
            29   24  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   25  30 2
BRACKET     1    14.7700  -13.7200   14.7700  -11.8300
            1    17.4300  -11.8300   17.4300  -13.7200
            1  3
  ORIGINAL  1   31
  REPEAT    1   32  33
///
ENTRY       D12291                      Drug
NAME        Tovorafenib (USAN)
FORMULA     C17H12Cl2F3N7O2S
EXACT_MASS  505.0102
MOL_WEIGHT  506.2891
EFFICACY    Antineoplastic, pan-RAF inhibitor
TARGET      ARAF [HSA:369] [KO:K08845]
            BRAF [HSA:673] [KO:K04365]
            RAF1 [HSA:5894] [KO:K04366]
DBLINKS     CAS: 1096708-71-2
            PDB-CCD: QOP
ATOM        32
            1   C8x C    24.9900  -15.4700
            2   C8y C    24.9900  -16.8700
            3   N5x N    26.1800  -17.5700
            4   C8x C    27.4400  -16.8700
            5   C8y C    27.4400  -15.4700
            6   C8y C    26.1800  -14.7700
            7   C1d C    26.1800  -13.3700
            8   X   F    24.7800  -13.3700
            9   X   F    27.5800  -13.3700
            10  X   F    26.1800  -11.9700
            11  X   Cl   28.6300  -14.7700
            12  N1b N    23.8000  -17.5700
            13  C5a C    22.6100  -16.8700
            14  C8y C    21.4200  -17.5700
            15  O5a O    22.6100  -15.4700
            16  S2x S    20.3000  -16.7300
            17  C8y C    19.1800  -17.5700
            18  N5x N    19.6000  -18.8300
            19  C8x C    20.9300  -18.8300
            20  C1c C    17.9900  -16.8700
            21  N1b N    16.8000  -17.5700
            22  C1a C    17.9900  -15.4700
            23  C5a C    15.5819  -16.8799
            24  C8y C    14.4005  -17.5750
            25  O5a O    15.6402  -15.4706
            26  N5x N    13.1951  -16.8920
            27  C8x C    11.9884  -17.6018
            28  N5x N    11.9997  -19.0018
            29  C8y C    13.2051  -19.6847
            30  C8y C    14.4118  -18.9749
            31  N1a N    13.2166  -21.0699
            32  X   Cl   15.6339  -19.6674
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    5  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   14  19 2
            21   20  17 1
            22   20  21 1
            23   20  22 1 #Down
            24   21  23 1
            25   23  24 1
            26   23  25 2
            27   24  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   24  30 1
            33   29  31 1
            34   30  32 1
///
ENTRY       D12292                      Drug
NAME        Uzoptirine (USAN)
FORMULA     C66H83N9O18S
EXACT_MASS  1321.5577
MOL_WEIGHT  1322.4797
EFFICACY    Antineoplastic
DBLINKS     CAS: 2126805-05-6
ATOM        94
            1   C8y C     8.3300  -19.1100
            2   C8y C     8.3300  -20.5100
            3   C8x C     9.5200  -21.2100
            4   C8y C    10.7800  -20.5100
            5   C8y C    10.7800  -19.1100
            6   C8x C     9.5200  -18.4100
            7   O2a O    11.9700  -18.4100
            8   C1b C    13.1600  -19.1100
            9   C1b C    14.3500  -18.4100
            10  C1b C    15.5400  -19.1100
            11  C1b C    16.7300  -18.4100
            12  C1b C    17.9200  -19.1100
            13  O2a O    19.1100  -18.4100
            14  C8y C    20.3000  -19.1100
            15  C8y C    20.3000  -20.5100
            16  C8x C    21.5600  -21.2100
            17  C8y C    22.7500  -20.5100
            18  C8y C    22.7500  -19.1100
            19  C8x C    21.5600  -18.4100
            20  O2a O    19.1100  -21.2100
            21  C1a C    17.9200  -20.5100
            22  O2a O    11.9700  -21.2100
            23  C1a C    13.1600  -20.5100
            24  N2x N     7.2100  -18.2000
            25  C2x C     5.8800  -18.5500
            26  C1y C     5.2500  -19.8100
            27  N1y N     5.8800  -21.0700
            28  C5x C     7.2100  -21.3500
            29  N1y N    23.8700  -18.2000
            30  C1y C    25.2000  -18.5500
            31  C1y C    25.8300  -19.8100
            32  N1y N    25.2000  -21.0700
            33  C5x C    23.8700  -21.3500
            34  O5x O     7.4900  -22.7500
            35  C1x C     3.8500  -20.0200
            36  C2y C     3.6400  -21.4200
            37  C2x C     4.9000  -22.0500
            38  C1a C     2.3800  -22.0500
            39  O5x O    23.5900  -22.7500
            40  C2x C    26.1800  -22.0500
            41  C2y C    27.4400  -21.4200
            42  C1x C    27.2300  -20.0200
            43  C1a C    28.7000  -22.0500
            44  O1a O    26.1100  -17.4300
            45  C7a C    23.5900  -16.8000
            46  O6a O    22.2600  -16.3800
            47  O7a O    24.6400  -15.8900
            48  C1b C    24.6400  -14.4900
            49  C8y C    23.4500  -13.7900
            50  C8x C    23.4500  -12.3900
            51  C8x C    22.1900  -11.6900
            52  C8y C    21.0000  -12.3900
            53  C8x C    21.0000  -13.7900
            54  C8x C    22.1900  -14.4900
            55  N1b N    19.8100  -11.6900
            56  C5a C    18.6200  -12.3900
            57  C1c C    17.4300  -11.6900
            58  O5a O    18.6200  -13.7900
            59  N1b N    16.2400  -12.3900
            60  C5a C    15.0500  -11.6900
            61  C1c C    13.8600  -12.3900
            62  C1a C    17.4300  -10.2900
            63  O5a O    15.0500  -10.2900
            64  N1b N    12.6700  -11.6900
            65  C1c C    13.8600  -13.7900
            66  C1a C    12.6700  -14.4900
            67  C1a C    15.0500  -14.4900
            68  C5a C    11.4800  -12.3900
            69  C1b C    10.2900  -11.6900
            70  O5a O    11.4800  -13.7900
            71  O2a O     9.1000  -12.3900
            72  C1b C     7.9100  -11.6900
            73  C1b C     6.7200  -12.3900
            74  O2a O     5.5300  -11.6900
            75  C1b C     4.3400  -12.3900
            76  C1b C     3.1500  -11.6900
            77  N1b N     3.1500  -10.2900
            78  S4a S     4.3400   -9.5900
            79  N1b N     5.5300  -10.2900
            80  O3c O     3.6400   -8.4000
            81  O3c O     5.0400   -8.4000
            82  C7a C     6.7200   -9.5900
            83  O7a O     7.9100  -10.2900
            84  O6a O     6.7200   -8.1900
            85  C1b C     9.1000   -9.5900
            86  C1y C     9.1000   -8.1900
            87  C1y C     8.4000   -7.0000
            88  C1y C     9.8000   -7.0000
            89  C0  C     8.4000   -3.6400
            90  C0  C     9.8000   -3.6400
            91  C1x C    10.7800   -4.6200
            92  C1x C    10.7800   -6.0200
            93  C1x C     7.4200   -6.0200
            94  C1x C     7.4200   -4.6200
BOND        102
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21   15  20 1
            22   20  21 1
            23    4  22 1
            24   22  23 1
            25   25  26 1
            26   26  27 1
            27   24  25 2
            28    2  28 1
            29    1  24 1
            30   27  28 1
            31   30  31 1
            32   32  31 1
            33   29  30 1
            34   17  33 1
            35   18  29 1
            36   32  33 1
            37   28  34 2
            38   26  35 1
            39   35  36 1
            40   36  37 2
            41   27  37 1
            42   36  38 1
            43   33  39 2
            44   32  40 1
            45   40  41 2
            46   41  42 1
            47   31  42 1
            48   41  43 1
            49   30  44 1 #Up
            50   29  45 1
            51   45  46 2
            52   45  47 1
            53   47  48 1
            54   48  49 1
            55   49  50 2
            56   50  51 1
            57   51  52 2
            58   52  53 1
            59   53  54 2
            60   49  54 1
            61   52  55 1
            62   55  56 1
            63   56  57 1
            64   56  58 2
            65   57  59 1
            66   59  60 1
            67   60  61 1
            68   57  62 1 #Up
            69   60  63 2
            70   61  64 1
            71   61  65 1 #Down
            72   65  66 1
            73   65  67 1
            74   64  68 1
            75   68  69 1
            76   68  70 2
            77   69  71 1
            78   71  72 1
            79   72  73 1
            80   73  74 1
            81   74  75 1
            82   75  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 1
            86   78  80 2
            87   78  81 2
            88   79  82 1
            89   82  83 1
            90   82  84 2
            91   83  85 1
            92   86  85 1 #Up
            93   87  88 1
            94   88  86 1
            95   86  87 1
            96   89  90 3
            97   90  91 1
            98   91  92 1
            99   92  88 1
            100  87  93 1
            101  93  94 1
            102  94  89 1
///
ENTRY       D12293                      Drug
NAME        Inclisiran sodium (JAN);
            Leqvio (TN)
FORMULA     C529H664F12N176O316P43S6. 43Na
EXACT_MASS  17276.375
MOL_WEIGHT  17284.7247
CLASS       Hypolipidemic agent
             DG01946  Hypolipidemic agent
              DG03128  Anti-PCSK9 antibody and siRNA
REMARK      ATC code: C10AX16
            Chemical structure group: DG03216
            Product (DG03216): D12293<US>
EFFICACY    Antihyperlipidemic, Translation inhibitor
  DISEASE   Heterozygous familial hypercholesterolemia [DS:H00155]
            Atherosclerotic cardiovascular disease [DS:H02505]
TARGET      PCSK9 [HSA:255738] [KO:K13050]
DBLINKS     CAS: 1639324-62-1
///
ENTRY       D12294                      Drug
NAME        Sitagliptin phosphate (JAN)
FORMULA     C16H15F6N5O. H3PO4
EXACT_MASS  505.095
MOL_WEIGHT  505.3088
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01601  DPP-4 inhibitor
REMARK      ATC code: A10BH01
            Chemical structure group: DG00118
            Product (DG00118): D06645<JP/US>
            Product (mixture): D10261<US> D11064<JP> D11066<US>
EFFICACY    Antidiabetic, Dipeptidyl peptidase-4 (DPP-4) inhibitor
TARGET      DPP4 (CD26) [HSA:1803] [KO:K01278]
INTERACTION  
DBLINKS     CAS: 654671-78-0
ATOM        33
            1   C8y C    10.2430  -13.8910
            2   C8x C    10.2430  -15.2941
            3   C8y C    11.4357  -15.9957
            4   C8y C    12.6985  -15.2941
            5   C8x C    12.6985  -13.8910
            6   C8y C    11.4357  -13.1894
            7   X   F    11.4357  -11.7863
            8   X   F    11.4357  -17.3988
            9   X   F     9.0503  -13.1894
            10  C1b C    13.8911  -15.9957
            11  C1c C    15.1539  -15.2941
            12  C1b C    16.2765  -15.9957
            13  C5a C    17.4691  -15.2941
            14  N1y N    18.6618  -15.9957
            15  O5a O    17.4691  -13.8910
            16  N1a N    15.1539  -13.8910
            17  C1x C    18.6618  -17.3988
            18  C1x C    19.9246  -18.1004
            19  N4y N    21.1172  -17.3988
            20  C8y C    21.1172  -15.9957
            21  C1x C    19.9246  -15.2941
            22  C8y C    22.4502  -17.8197
            23  N5x N    23.2921  -16.6972
            24  N5x N    22.4502  -15.5747
            25  C1d C    22.4502  -19.2229
            26  X   F    22.4502  -20.6260
            27  X   F    23.8533  -19.2229
            28  X   F    21.0471  -19.2229
            29  P1b P    26.9402  -16.2039
            30  O1c O    28.2030  -16.2039
            31  O1c O    25.6774  -16.2039
            32  O1c O    27.0104  -17.6071
            33  O1c O    26.9402  -14.5904
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     1   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   11  16 1 #Up
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   14  21 1
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 2
            27   22  25 1
            28   25  26 1
            29   25  27 1
            30   25  28 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   29  33 2
///
ENTRY       D12295            Mixture   Drug
NAME        Acetaminophen, caffeine and dihydrocodeine bitartrate;
            Trezix (TN)
COMPONENT   Acetaminophen [DR:D00217], (Caffeine [DR:D00528] | Caffeine hydrate [DR:D01453]), Dihydrocodeine bitartrate [DR:D03825]
REMARK      Product: D12295<US>
EFFICACY    Analgesic
///
ENTRY       D12296                      Drug
NAME        Tebentafusp (USAN/INN);
            Tebentafusp-tebn;
            Kimmtrak (TN)
SEQUENCE    (Heavy chain)
            AIQMTQSPSS LSASVGDRVT ITCRASQDIR NYLNWYQQKP GKAPKLLIYY TSRLESGVPS
            RFSGSGSGTD YTLTISSLQP EDFATYYCQQ GNTLPWTFGQ GTKVEIKGGG GSGGGGSGGG
            GSGGGGSGGG SEVQLVESGG GLVQPGGSLR LSCAASGYSF TGYTMNWVRQ APGKGLEWVA
            LINPYKGVST YNQKFKDRFT ISVDKSKNTA YLQMNSLRAE DTAVYYCARS GYYGDSDWYF
            DVWGQGTLVT VSSGGGGSDG GITQSPKYLF RKEGQNVTLS CEQNLNHDAM YWYRQDPGQG
            LRLIYYSWAQ GDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLCA SSWGAPYEQY
            FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV CLATGFYPDH VELSWWVNGK
            EVHSGVCTDP QPLKEQPALN DSRYALSSRL RVSATFWQDP RNHFRCQVQF YGLSENDEWT
            QDRAKPVTQI VSAEAWGRAD
            (Light chain)
            AQQGEEDPQA LSIQEGENAT MNCSYKTSIN NLQWYRQNSG RGLVHLILIR SNEREKHSGR
            LRVTLDTSKK SSSLLITASR AADTASYFCA TDGSTPMQFG KGTRLSVIAN IQKPDPAVYQ
            LRDSKSSDKS VCLFTDFDSQ TNVSQSKDSD VYITDKCVLD MRSMDFKSNS AVAWSNKSDF
            ACANAFNNSI IPEDT
            (Disulfide bridge: H23-H88, H153-H227, H281-H349, H401-H466, H427-L157, L23-L89, L132-L182)
  TYPE      Peptide
REMARK      Product: D12296<US>
EFFICACY    Antineoplastic
  DISEASE   Uveal melanoma (HLA-A*02:01-positive) [DS:H00038]
COMMENT     Fusion protein
            Treatment of uveal melanoma
TARGET      CD3 [HSA:915 916 917] [KO:K06450 K06451 K06452]
DBLINKS     CAS: 1874157-95-5
///
ENTRY       D12297            Mixture   Drug
NAME        Penicillin G benzathine and penicillin G procaine;
            Bicillin c-r (TN)
COMPONENT   Penicillin G benzathine [DR:D02157], Penicillin G procaine [DR:D02461]
REMARK      Product: D12297<US>
EFFICACY    Antibacterial
///
ENTRY       D12298                      Drug
NAME        Abequolixron (USAN)
FORMULA     C34H33ClF3NO3
EXACT_MASS  595.2101
MOL_WEIGHT  596.0789
REMARK      Chemical structure group: DG03218
EFFICACY    Antineoplastic, LXR agonist
TARGET      NR1H2 (LXRB) [HSA:7376] [KO:K08535]
            NR1H3 (LXRA) [HSA:10062] [KO:K08536]
DBLINKS     CAS: 610318-54-2
ATOM        42
            1   C8y C     4.9000  -15.4000
            2   C1c C     6.1124  -14.7000
            3   C1b C     7.3249  -15.4000
            4   N1c N     8.5373  -14.7000
            5   C1c C     9.7497  -15.4000
            6   C1b C    10.9622  -14.7000
            7   C1b C    12.1746  -15.4000
            8   O2a O    13.3911  -14.6977
            9   C8y C    14.5886  -15.3892
            10  C8x C     3.6876  -14.7000
            11  C8x C     2.4751  -15.4000
            12  C8x C     2.4751  -16.8000
            13  C8x C     3.6876  -17.5000
            14  C8x C     4.9000  -16.8000
            15  C8y C     6.1124  -13.3002
            16  C8x C     7.3080  -12.6097
            17  C8x C     7.3078  -11.2097
            18  C8x C     6.0953  -10.5099
            19  C8x C     4.8998  -11.2003
            20  C8x C     4.8999  -12.6003
            21  C1b C     8.5373  -13.3000
            22  C8y C     9.7518  -12.5988
            23  C8x C    10.9483  -13.2898
            24  C8x C    12.1608  -12.5899
            25  C8x C    12.1609  -11.1899
            26  C8y C    10.9644  -10.4990
            27  C8y C     9.7519  -11.1988
            28  X   Cl    8.5238  -10.4894
            29  C1d C    10.9646   -9.1002
            30  X   F    10.9646   -7.7002
            31  X   F     9.5646   -9.1002
            32  X   F    12.3646   -9.1002
            33  C8x C    14.5887  -16.7997
            34  C8x C    15.8011  -17.4996
            35  C8x C    17.0135  -16.7996
            36  C8y C    17.0135  -15.3891
            37  C8x C    15.8010  -14.6892
            38  C1a C     9.7497  -16.7999
            39  C1b C    18.2186  -14.6933
            40  C6a C    19.4198  -15.3870
            41  O6a O    20.6043  -14.7032
            42  O6a O    19.4200  -16.7997
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    1  14 1
            15    2  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    4  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   27  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35    9  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40    9  37 1
            41    5  38 1 #Up
            42   36  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 2
///
ENTRY       D12299                      Drug
NAME        Abequolixron zinc (USAN)
FORMULA     (C34H32ClF3NO3)2. Zn
EXACT_MASS  1252.3337
MOL_WEIGHT  1255.551
REMARK      Chemical structure group: DG03218
EFFICACY    Antineoplastic, LXR agonist
TARGET      NR1H2 (LXRB) [HSA:7376] [KO:K08535]
            NR1H3 (LXRA) [HSA:10062] [KO:K08536]
DBLINKS     CAS: 2648455-06-3
ATOM        85
            1   C8y C    11.9613  -18.9563
            2   C1c C    13.1505  -18.2568
            3   C1b C    14.4096  -18.9563
            4   N1c N    15.5987  -18.2568
            5   C1c C    16.7879  -18.9563
            6   C1b C    18.0469  -18.2568
            7   C1b C    19.2361  -18.9563
            8   O2a O    20.4952  -18.2568
            9   C8y C    21.6843  -18.9563
            10  C8x C    10.7722  -18.2568
            11  C8x C     9.5131  -18.9563
            12  C8x C     9.5131  -20.3553
            13  C8x C    10.7722  -21.0548
            14  C8x C    11.9613  -20.3553
            15  C8y C    13.1505  -16.8578
            16  C8x C    14.4096  -16.1583
            17  C8x C    14.4096  -14.7593
            18  C8x C    13.1505  -14.0598
            19  C8x C    11.9613  -14.7593
            20  C8x C    11.9613  -16.1583
            21  C1b C    15.5987  -16.8578
            22  C8y C    16.8578  -16.1583
            23  C8x C    18.0469  -16.8578
            24  C8x C    19.2361  -16.1583
            25  C8x C    19.2361  -14.7593
            26  C8y C    18.0469  -14.0598
            27  C8y C    16.8578  -14.7593
            28  X   Cl   15.5987  -14.0598
            29  C1d C    18.0469  -12.6608
            30  X   F    18.0469  -11.2619
            31  X   F    16.6480  -12.6608
            32  X   F    19.4459  -12.6608
            33  C8x C    21.6843  -20.3553
            34  C8x C    22.8735  -21.0548
            35  C8x C    24.0626  -20.3553
            36  C8y C    24.0626  -18.9563
            37  C8x C    22.8735  -18.2568
            38  C1a C    16.7879  -20.3553
            39  C1b C    25.3217  -18.2568
            40  C6a C    26.5108  -18.9563
            41  O6a O    27.7000  -18.2568 #-
            42  O6a O    26.5108  -20.3553
            43  Z   Zn   30.7300  -18.5500 #2+
            44  C8y C    11.9613  -18.9563
            45  C1c C    13.1505  -18.2568
            46  C1b C    14.4096  -18.9563
            47  N1c N    15.5987  -18.2568
            48  C1c C    16.7879  -18.9563
            49  C1b C    18.0469  -18.2568
            50  C1b C    19.2361  -18.9563
            51  O2a O    20.4952  -18.2568
            52  C8y C    21.6843  -18.9563
            53  C8x C    21.6843  -20.3553
            54  C8x C    22.8735  -21.0548
            55  C8x C    24.0626  -20.3553
            56  C8y C    24.0626  -18.9563
            57  C8x C    22.8735  -18.2568
            58  C1b C    25.3217  -18.2568
            59  C6a C    26.5108  -18.9563
            60  O6a O    27.7000  -18.2568 #-
            61  O6a O    26.5108  -20.3553
            62  C1a C    16.7879  -20.3553
            63  C1b C    15.5987  -16.8578
            64  C8y C    16.8578  -16.1583
            65  C8x C    18.0469  -16.8578
            66  C8x C    19.2361  -16.1583
            67  C8x C    19.2361  -14.7593
            68  C8y C    18.0469  -14.0598
            69  C8y C    16.8578  -14.7593
            70  X   Cl   15.5987  -14.0598
            71  C1d C    18.0469  -12.6608
            72  X   F    18.0469  -11.2619
            73  X   F    16.6480  -12.6608
            74  X   F    19.4459  -12.6608
            75  C8y C    13.1505  -16.8578
            76  C8x C    14.4096  -16.1583
            77  C8x C    14.4096  -14.7593
            78  C8x C    13.1505  -14.0598
            79  C8x C    11.9613  -14.7593
            80  C8x C    11.9613  -16.1583
            81  C8x C    10.7722  -18.2568
            82  C8x C     9.5131  -18.9563
            83  C8x C     9.5131  -20.3553
            84  C8x C    10.7722  -21.0548
            85  C8x C    11.9613  -20.3553
BOND        90
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    1  14 1
            15    2  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    4  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   27  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 1
            34   29  32 1
            35    9  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40    9  37 1
            41    5  38 1 #Up
            42   36  39 1
            43   39  40 1
            44   40  41 1
            45   40  42 2
            46   44  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   44  81 2
            55   81  82 1
            56   82  83 2
            57   83  84 1
            58   84  85 2
            59   44  85 1
            60   45  75 1
            61   75  76 2
            62   76  77 1
            63   77  78 2
            64   78  79 1
            65   79  80 2
            66   75  80 1
            67   47  63 1
            68   63  64 1
            69   64  65 2
            70   65  66 1
            71   66  67 2
            72   67  68 1
            73   68  69 2
            74   64  69 1
            75   69  70 1
            76   68  71 1
            77   71  72 1
            78   71  73 1
            79   71  74 1
            80   52  53 2
            81   53  54 1
            82   54  55 2
            83   55  56 1
            84   56  57 2
            85   52  57 1
            86   48  62 1 #Up
            87   56  58 1
            88   58  59 1
            89   59  60 1
            90   59  61 2
BRACKET     1     7.9800  -22.1200    7.9800  -10.0800
            1    28.9100  -10.0800   28.9100  -22.1200
            1  2
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  33  34  35  36  37  39  40
            1   41  42  38  21  22  23  24  25  26  27  28  29  30  31  32  15
            1   16  17  18  19  20  10  11  12  13  14
  REPEAT    1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
            1   76  77  78  79  80  81  82  83  84  85
///
ENTRY       D12300                      Drug
NAME        Acazicolcept (USAN)
FORMULA     C3578H5518N970O1112S28
EXACT_MASS  80761.7234
MOL_WEIGHT  80811.7493
SEQUENCE    DTQEKEVRAM VGSDVELSCA CPEGSRFDLN DVYVYWQTSE SKTVVTYHIP QHSSLEYVDS
            RYRNRALMSP AGMLRGDFSL RLFNVTPQDE QKFHCLVLSR SLGFQEVLSV EVTLHVAANF
            SVGGGGSGGG GSEPKSSDKT HTCPPCPAPE AEGAPSVFLF PPKPKDTLMI SRTPEVTCVV
            VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV
            SNKALPAPIE KTISKAKGQP REPQVYTLPP SRDELTKNQV SLTCLVKGFY PSDIAVEWES
            NGQPENNYKT TPPVLDSDGS FFLYSKLTVD KSRWQQGNVF SCSVMHEALH NHYTQKSLSL
            SPG
            (Disufide bridge: 19-95, 143-143', 146-146', 178-238, 284-342, 19'-95', 178'-238', 284'-342')
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     Treatment of systemic lupus erythematosus
TARGET      ICOS (CD278) [HSA:29851] [KO:K06713]
            CD28 [HSA:940] [KO:K06470]
DBLINKS     CAS: 2270247-50-0
///
ENTRY       D12301                      Drug
NAME        Adagrasib (USAN)
FORMULA     C32H35ClFN7O2
EXACT_MASS  603.2525
MOL_WEIGHT  604.1174
EFFICACY    Antineoplastic
TARGET      KRAS* [HSA_VAR:3845v1] [HSA:3845] [KO:K07827]
DBLINKS     CAS: 2326521-71-3
ATOM        43
            1   N1y N     9.1700  -13.9300
            2   C1x C     9.1700  -15.3300
            3   C1x C    10.3824  -16.0300
            4   N1y N    11.5949  -15.3300
            5   C1x C    11.5949  -13.9300
            6   C1y C    10.3824  -13.2300
            7   C8y C    12.8260  -16.0410
            8   N5x N    12.8257  -17.4299
            9   C8y C    14.0380  -18.1302
            10  N5x N    15.2506  -17.4305
            11  C8y C    15.2509  -16.0416
            12  C8y C    14.0386  -15.3413
            13  O2a O    14.0377  -19.5296
            14  C1b C    15.2742  -20.2441
            15  C1y C    16.4784  -19.5529
            16  N1y N    17.5971  -20.3327
            17  C1x C    18.6844  -19.5097
            18  C1x C    18.2377  -18.2212
            19  C1x C    16.8743  -18.2479
            20  C1a C    17.5540  -21.7168
            21  C1x C    16.4635  -15.3419
            22  N1y N    16.4638  -13.9419
            23  C1x C    15.2515  -13.2416
            24  C1x C    14.0389  -13.9413
            25  C8y C    17.6710  -13.2451
            26  C8y C    18.8535  -13.9282
            27  C8y C    20.0661  -13.2284
            28  C8x C    20.0664  -11.8284
            29  C8x C    18.8839  -11.1454
            30  C8x C    17.6714  -11.8451
            31  C8y C    18.8532  -15.3282
            32  C8x C    20.0655  -16.0284
            33  C8x C    21.2781  -15.3287
            34  C8x C    21.2784  -13.9287
            35  X   Cl   17.6225  -16.0385
            36  C1b C    10.3824  -11.8302
            37  C5a C     7.9576  -13.2300
            38  C2c C     6.7621  -13.9204
            39  O5a O     7.9575  -11.8302
            40  X   F     5.5747  -13.2349
            41  C2a C     6.7620  -15.3297
            42  C3b C    11.5780  -11.1398
            43  N3a N    12.7905  -10.4398
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    9  13 1
            15   13  14 1
            16   15  14 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   15  19 1
            22   16  20 1
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   22  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   28  29 1
            33   29  30 2
            34   25  30 1
            35   26  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   27  34 1
            40   31  35 1
            41    6  36 1 #Up
            42    1  37 1
            43   37  38 1
            44   37  39 2
            45   38  40 1
            46   38  41 2
            47   36  42 1
            48   42  43 3
///
ENTRY       D12302                      Drug
NAME        Beludavimab (USAN)
FORMULA     C6498H10094N1744O2039S40
EXACT_MASS  146462.8607
MOL_WEIGHT  146552.7364
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYPFT SYGISWVRQA PGQGLEWMGW ISTYQGNTNY
            AQKFQGRVTM TTDTSTTTGY MELRRLRSDD TAVYYCARDY TRGAWFGESL IGGFDNWGQG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKKVEPKSC DKTHTCPPCP
            APELLAGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPL PEEKTISKAK GQPREPQVYT
            LPPSRDELTK NQVSLTCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVLHE ALHSHYTQKS LSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQTVS STSLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QHDTSLTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H154-H210, H230-L214, H236-H'236, H239-H'239, H271-H331, H377-H435, H'22-H'96, H'154-H'210, H'230-L'214, H'271-H'331, H'377-H'435, L23-L89, L134-L194, L'23-L'89, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2423016-74-2
///
ENTRY       D12303                      Drug
NAME        Deutenzalutamide (USAN)
FORMULA     C21H16F4N4O2S
EXACT_MASS  467.1118
MOL_WEIGHT  464.436
CLASS       Antineoplastic
             DG01591  Androgen receptor antagonist
              DG01624  Flutamide-type antiandrogen
EFFICACY    Antineoplastic, Androgen receptor antagonist
COMMENT     Treatment of prostate cancer
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 1443331-82-5
ATOM        32
            1   C8y C    19.3900  -28.9100
            2   C8y C    19.3900  -30.3100
            3   C8x C    18.2000  -31.0100
            4   C8x C    16.9400  -30.3100
            5   C8y C    16.9400  -28.9100
            6   C8x C    18.2000  -28.2100
            7   C1d C    20.5800  -28.2100
            8   C3b C    20.5800  -31.0100
            9   N3a N    21.7700  -31.7100
            10  X   F    21.7700  -27.5100
            11  X   F    21.2800  -29.4000
            12  X   F    19.8800  -27.0200
            13  N1y N    15.7500  -28.2100
            14  C5x C    14.5600  -28.9800
            15  C1z C    13.4400  -28.0700
            16  N1y N    13.9300  -26.8100
            17  C2y C    15.3300  -26.8100
            18  S0  S    16.2400  -25.7600
            19  O5x O    14.4200  -30.3100
            20  C1a C    12.1100  -28.4900
            21  C1a C    13.1600  -29.4700
            22  C8y C    13.1396  -25.6545
            23  C8x C    13.8948  -24.4283
            24  C8y C    13.2333  -23.1945
            25  C8y C    11.8340  -23.1504
            26  C8x C    11.0752  -24.3742
            27  C8x C    11.7367  -25.6080
            28  X   F    13.9813  -21.9887
            29  C5a C    11.1797  -21.9302
            30  N1b N     9.8002  -21.8866
            31  O5a O    11.9321  -20.7167
            32  C1a C     9.1485  -20.6708
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     8   9 3
            10    7  10 1
            11    7  11 1
            12    7  12 1
            13    5  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   13  17 1
            19   17  18 2
            20   14  19 2
            21   15  20 1
            22   15  21 1
            23   16  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   22  27 1
            30   24  28 1
            31   25  29 1
            32   29  30 1
            33   29  31 2
            34   30  32 1
///
ENTRY       D12304                      Drug
NAME        Elraglusib (USAN)
FORMULA     C22H13FN2O5
EXACT_MASS  404.0809
MOL_WEIGHT  404.3474
EFFICACY    Antineoplastic, Glycogen synthase kinase-3 beta inhibitor
TARGET      GSK3B [HSA:2932] [KO:K03083]
DBLINKS     CAS: 1034895-42-5
ATOM        30
            1   C8y C    13.3000  -16.9400
            2   C8y C    13.3000  -18.3400
            3   C8x C    14.5124  -19.0400
            4   C8y C    15.7249  -18.3400
            5   C8y C    15.7249  -16.9400
            6   C8x C    14.5124  -16.2400
            7   C8y C    11.9685  -16.5074
            8   C8x C    11.1456  -17.6400
            9   N4y N    11.9685  -18.7726
            10  O2x O    17.0564  -18.7726
            11  C1x C    17.8793  -17.6400
            12  O2x O    17.0564  -16.5074
            13  C2y C    11.5397  -15.1878
            14  C5x C    12.3650  -14.0517
            15  N1x N    11.5396  -12.9157
            16  C5x C    10.2042  -13.3497
            17  C2y C    10.2042  -14.7539
            18  O5x O    13.7899  -14.0513
            19  O5x O     9.0915  -12.5415
            20  C8y C     9.0745  -15.5748
            21  C8y C     7.7565  -15.1463
            22  C8y C     6.9417  -16.2673
            23  O2x O     7.7560  -17.3887
            24  C8x C     9.0742  -16.9607
            25  C8x C     7.1874  -13.8672
            26  C8y C     5.7951  -13.7205
            27  C8x C     4.9802  -14.8416
            28  C8x C     5.5494  -16.1207
            29  X   F     5.2282  -12.4466
            30  C1a C    11.5397  -20.0922
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    4  10 1
            12   10  11 1
            13   11  12 1
            14    5  12 1
            15    7  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   13  17 2
            21   14  18 2
            22   16  19 2
            23   17  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   20  24 2
            29   21  25 2
            30   25  26 1
            31   26  27 2
            32   27  28 1
            33   22  28 2
            34   26  29 1
            35    9  30 1
///
ENTRY       D12305                      Drug
NAME        Onternabez (USAN)
FORMULA     C27H42O3
EXACT_MASS  414.3134
MOL_WEIGHT  414.6206
EFFICACY    Respiratory response inducer, Cannabinoid receptor agonist
COMMENT     For the treatment of acute respiratory distress syndrome (ARDS) associated with SARS-CoV-2 (COVID-19) infection
TARGET      CNR [HSA:1268 1269] [KO:K04277 K04278]
DBLINKS     CAS: 256934-39-1
ATOM        30
            1   C1z C     6.7900  -13.8600
            2   C1y C     6.7900  -12.4600
            3   C2y C     7.9800  -11.7600
            4   C2x C     9.2400  -12.4600
            5   C1y C     9.2400  -13.8600
            6   C1y C     7.9800  -14.5600
            7   C8y C    10.4300  -14.5600
            8   C8y C    11.6200  -13.8600
            9   C8x C    12.8800  -14.5600
            10  C8y C    12.8800  -15.9600
            11  C8x C    11.6900  -16.6600
            12  C8y C    10.4300  -15.9600
            13  O2a O     9.2400  -16.6600
            14  C1a C     8.0500  -15.9600
            15  O2a O    11.6200  -12.4600
            16  C1a C    12.8100  -11.7600
            17  C1b C     7.9800  -10.3600
            18  O1a O     6.7900   -9.6600
            19  C1a C     6.0900  -15.0500
            20  C1a C     5.4600  -13.5100
            21  C1x C     7.9800  -13.1600
            22  C1d C    14.0700  -16.6600
            23  C1b C    15.2600  -15.9600
            24  C1b C    16.4500  -16.6600
            25  C1b C    17.6400  -15.9600
            26  C1b C    18.8300  -16.6600
            27  C1b C    20.0200  -15.9600
            28  C1a C    21.2100  -16.6600
            29  C1a C    13.3700  -17.9200
            30  C1a C    14.7700  -17.9200
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18    3  17 1
            19   17  18 1
            20    1  19 1
            21    1  20 1
            22    6  21 1 #Down
            23    2  21 1 #Down
            24   10  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   22  29 1
            32   22  30 1
///
ENTRY       D12306                      Drug
NAME        Ordesekimab (USAN)
FORMULA     C6454H9956N1716O2008S44
EXACT_MASS  145035.7407
MOL_WEIGHT  145125.2608
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGESLKI SCKVSGYFFT TYWIGWVRQM PGKGLEYMGI IYPGDSDTRY
            SPSFQGQVTI SADKSISTAY LQWSSLKASD TAMYYCARGG NWNCFDYWGQ GTLVTVSSAS
            TKGPSVFPLA PSSKSTSGGT AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTQTYI CNVNHKPSNT KVDKRVEPKS CDKTHTCPPC PAPELLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALP APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASRRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ RYGSSHTFGQ GTKLEISRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H145-H201, H221-L214, H227-H'227, H230-H'230, H262-H322, H368-H426, H'22-H'96, H'145-H'201, H'221-L'214, H'262-H'322, H'368-H'426, L23-L89, L134-L194, L'23-L'89, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Autoimmune disease treatment, Anti-interleukin 15 antibody
COMMENT     Monoclonal antibody
            Treatment of celiac disease and other autoimmune diseases
TARGET      IL15 [HSA:3600] [KO:K05433]
DBLINKS     CAS: 2394931-19-0
///
ENTRY       D12307                      Drug
NAME        Pivekimab (USAN)
FORMULA     C6476H10034N1720O2031S46
EXACT_MASS  145866.1905
MOL_WEIGHT  145956.2586
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYIFT SSIMHWVRQA PGQGLEWIGY IKPYNDGTKY
            NEKFKGRATL TSDRSTSTAY MELSSLRSED TAVYYCAREG GNDYYDTMDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLCLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQDIN SYLSWFQQKP GKAPKTLIYR VNRLVDGVPS
            RFSGSGSGND	YTLTISSLQP EDFATYYCLQ YDAFPYTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastiv, Anti-IL3 receptor antibody
COMMENT     Monoclonal antibody
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
DBLINKS     CAS: 2234335-84-1
///
ENTRY       D12308                      Drug
NAME        Pivekimab sunirine (USAN)
FORMULA     C6476H10002N1718O2034S46.(C60H64N9O15S)n
EFFICACY    Antineoplastiv, Anti-IL3 receptor antibody
COMMENT     Antibody-drug conjugate
TARGET      IL3RA (CD123) [HSA:3563] [KO:K04737]
            DNA
///
ENTRY       D12309                      Drug
NAME        Tusamitamab (USAN/INN)
FORMULA     C6432H9896N1696O2012S42
EXACT_MASS  144431.2452
MOL_WEIGHT  144520.2826
SEQUENCE    (Heavy chain)
            EVQLQESGPG LVKPGGSLSL SCAASGFVFS SYDMSWVRQT PERGLEWVAY ISSGGGITYA
            PSTVKGRFTV SRDNAKNTLY LQMNSLTSED TAVYYCAAHY FGSSGPFAYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSRDE
            LTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPAS LSASVGDRVT ITCRASENIF SYLAWYQQKP GKSPKLLVYN TRTLAEGVPS
            RFSGSGSGTD FSLTISSLQP EDFATYYCQH HYGTPFTFGS GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147, H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      CEACAM5 (CD66e) [HSA:1048] [KO:K06499]
DBLINKS     CAS: 2349294-95-5
///
ENTRY       D12310                      Drug
NAME        Tusamitamab ravtansine (USAN/INN)
FORMULA     C6432H9896N1696O2012S42. (C42H58ClN3O11S2)n
EFFICACY    Antineoplastic
COMMENT     Antibody-drug conjugate
TARGET      CEACAM5 (CD66e) [HSA:1048] [KO:K06499]
            TUBB [HSA:10381 10382 10383 203068 347688 347733 7280 81027 84617] [KO:K07375]
DBLINKS     CAS: 2254086-60-5
///
ENTRY       D12311                      Drug
NAME        Bortezomib hydrate (JAN)
FORMULA     C19H25BN4O4. H2O
EXACT_MASS  402.2075
MOL_WEIGHT  402.2525
CLASS       Antineoplastic
             DG03134  Proteasome inhibitor
REMARK      Therapeutic category: 4291
            ATC code: L01XG01
            Chemical structure group: DG03219
            Product (DG03219): D03150<JP/US> D12311<JP>
EFFICACY    Antineoplastic, Proteasome inhibitor
TARGET      PSMB5 [HSA:5693] [KO:K02737]
INTERACTION  
DBLINKS     CAS: 1610526-91-4
ATOM        29
            1   N1b N    16.8849  -17.2360
            2   C1c C    18.0776  -16.6046
            3   C8x C    12.0440  -17.2360
            4   C8x C    12.0440  -18.6392
            5   N5x N    13.2367  -19.3408
            6   C8x C    14.4995  -18.6392
            7   C8y C    14.4995  -17.2360
            8   N5x N    13.2367  -16.6046
            9   C5a C    15.6922  -16.6046
            10  O5a O    15.6922  -15.2014
            11  C5a C    19.2703  -17.3062
            12  N1b N    20.4630  -16.6046
            13  C1c C    21.6557  -17.3062
            14  C1b C    22.8484  -16.6046
            15  C1c C    24.0411  -17.3062
            16  C1a C    25.2338  -16.6046
            17  C1a C    24.0411  -18.6392
            18  O5a O    19.2703  -18.6392
            19  C1b C    18.0776  -15.2014
            20  C8y C    19.3405  -14.4999
            21  C8x C    20.4630  -15.2014
            22  C8x C    21.7259  -14.4999
            23  C8x C    21.7259  -13.0967
            24  C8x C    20.5332  -12.4652
            25  C8x C    19.3405  -13.0967
            26  Z   B    21.6557  -19.2005
            27  O1a O    20.4630  -19.9021
            28  O1a O    22.8484  -19.9021
            29  O0  O    28.4200  -18.6900
BOND        29
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   3 1
            7     7   9 1
            8     9   1 1
            9     2   1 1
            10    9  10 2
            11    2  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   15  17 1
            18   11  18 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   20  25 1
            26    2  19 1 #Up
            27   26  27 1
            28   26  28 1
            29   13  26 1 #Up
///
ENTRY       D12312            Mixture   Drug
NAME        Codeine phosphate and chlorpheniramine maleate;
            Tuxarin (TN)
COMPONENT   Codeine phosphate [DR:D02101], Chlorpheniramine maleate [DR:D00665]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Product: D12312<US>
EFFICACY    Antitussive
COMMENT     Dihydrocodeine phosphate is metabolized by UGT2B7, UGT2B4 with some contribution from CYP3A4 and CYP2D6.
            Chlorpheniramine is metabolized by CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363]; CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
DBLINKS     CAS: 60540-98-9
///
ENTRY       D12313            Mixture   Drug
NAME        Chlorpheniramine polistirex and codeine polistirex;
            Tuzistra (TN)
COMPONENT   Chlorpheniramine polistirex [DR:D03475], Codeine polistirex [DR:D03579]
CLASS       Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
             DG02924  UGT substrate
              DG03189  UGT2B4 substrate
              DG03190  UGT2B7 substrate
REMARK      Product: D12313<US>
EFFICACY    Antitussive
COMMENT     Codeine is metabolized by UGT2B7, UGT2B4, CYP3A4 and CYP2D6.
            Chlorpheniramine is metabolized by CYP2D6.
METABOLISM  Enzyme: UGT2B7 [HSA:7364], UGT2B4 [HSA:7363], CYP3A4 [HSA:1576], CYP2D6 [HSA:1565]
INTERACTION  
///
ENTRY       D12314                      Drug
NAME        Dasiglucagon hydrochloride;
            Zegalogue (TN)
FORMULA     C152H222N38O50. xHCl
REMARK      Chemical structure group: DG03173
            Product (DG03173): D12314<US>
EFFICACY    Antidiabetic, Antihypoglycemia, Glucagon receptor agonist
  DISEASE   Diabetes mellitus [DS:H00408 H00409]
COMMENT     Glucagon analogue
            Treatment of hypoglycemia in type 1 and type 2 diabetes patients
TARGET      GCGR [HSA:2642] [KO:K04583]
///
ENTRY       D12315                      Drug
NAME        Ciltacabtagene autoleucel (USAN/INN);
            Carvykti (TN);
            Carvykti (TN)
REMARK      Product: D12315<US>
EFFICACY    Antineoplastic
  DISEASE   Multiple myeloma [DS:H00010]
COMMENT     Cellular therapy product (CAR-T cell therapy)
            Treatment of multiple myeloma
TARGET      TNFRSF17 (BCMA, CD269) [HSA:608] [KO:K05153]
            CD38 [HSA:952] [KO:K01242]
///
ENTRY       D12316                      Drug
NAME        Bavdegalutamide (USAN)
FORMULA     C41H43ClFN9O6
EXACT_MASS  811.3009
MOL_WEIGHT  812.2882
EFFICACY    Antineoplastic
COMMENT     Treatment of prostate cancer
TARGET      NR3C4 (AR) [HSA:367] [KO:K08557]
DBLINKS     CAS: 2222112-77-6
ATOM        58
            1   C8y C     5.6700  -13.3000
            2   C8y C     5.6700  -14.7000
            3   C8x C     6.8824  -15.4000
            4   C8y C     8.0949  -14.7000
            5   C8x C     8.0949  -13.3000
            6   C8x C     6.8824  -12.6000
            7   C3b C     4.4576  -12.6000
            8   N3a N     3.2451  -11.9000
            9   X   Cl    4.4576  -15.4000
            10  O2a O     9.3260  -15.4110
            11  C1y C    10.5312  -14.7153
            12  C1x C    11.7135  -15.3981
            13  C1x C    12.9260  -14.6983
            14  C1y C    12.9262  -13.2983
            15  C1x C    11.7438  -12.6155
            16  C1x C    10.5313  -13.3153
            17  N1b N    14.1556  -12.5884
            18  C5a C    15.3613  -13.2845
            19  C8y C    16.5435  -12.6019
            20  O5a O    15.3616  -14.6996
            21  C8x C    17.7374  -13.2914
            22  C8x C    18.9499  -12.5915
            23  C8y C    18.9501  -11.1915
            24  N5x N    17.7562  -10.5020
            25  N5x N    16.5437  -11.2019
            26  N1y N    20.1737  -10.4850
            27  C1x C    21.3822  -11.1828
            28  C1x C    22.5946  -10.4829
            29  C1y C    22.5947   -9.0829
            30  C1x C    21.3862   -8.3851
            31  C1x C    20.1737   -9.0850
            32  C1b C    23.8110   -8.3806
            33  N1y N    25.0234   -9.0806
            34  C1x C    25.0239  -10.4996
            35  C1x C    26.2366  -11.1992
            36  N1y N    27.4488  -10.4988
            37  C1x C    27.4483   -9.0798
            38  C1x C    26.2356   -8.3802
            39  C8y C    28.6554  -11.1949
            40  C8y C    28.6559  -12.5998
            41  C8x C    29.8686  -13.2993
            42  C8y C    31.0808  -12.5989
            43  C8y C    31.0802  -11.1940
            44  C8x C    29.8675  -10.4944
            45  C5x C    32.4170  -13.0325
            46  N1y N    33.2424  -11.8956
            47  C5x C    32.4162  -10.7594
            48  C1y C    34.6500  -11.8951
            49  C1x C    35.3526  -13.1109
            50  C1x C    36.7526  -13.1104
            51  C5x C    37.4521  -11.8977
            52  N1x N    36.7495  -10.6818
            53  C5x C    35.3495  -10.6823
            54  O5x O    38.8500  -11.8971
            55  O5x O    34.6610   -9.4913
            56  O5x O    32.8458  -14.3504
            57  O5x O    32.8417   -9.4482
            58  X   F    27.4244  -13.3116
BOND        65
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 3
            9     2   9 1
            10    4  10 1
            11   11  10 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   14  17 1 #Down
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   19  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  38 1
            43   36  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   42  43 1
            48   43  44 2
            49   39  44 1
            50   42  45 1
            51   45  46 1
            52   46  47 1
            53   43  47 1
            54   46  48 1
            55   48  49 1
            56   49  50 1
            57   50  51 1
            58   51  52 1
            59   52  53 1
            60   48  53 1
            61   51  54 2
            62   53  55 2
            63   45  56 2
            64   47  57 2
            65   40  58 1
///
ENTRY       D12317                      Drug
NAME        Bavunalimab (USAN);
            Pavunalimab
FORMULA     C5576H8597N1481O1737S36
EXACT_MASS  125248.9856
MOL_WEIGHT  125326.1439
SEQUENCE    (Chain A)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS SYTMHWVRQA PGKGLEWVSF ISYDGNYKYY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARGG HLGPFDLWGQ GTMVTVSSGK
            PGSGKPGSGK PGSGKPGSEI VLTQSPATLS LSPGERATLS CRASQSVGSS YLAWYQQKPG
            QAPRLLIYGA SSRATGIPDR FSGSGSGTDF TLTISRLEPE DFAVYYCQQY GSSPWTFGQG
            TKVEIKEPKS SDKTHTCPPC PAPPVAGPSV FLFPPKPKDT LMISRTPEVT CVVVDVKHED
            PEVKFNWYVD GVEVHNAKTK PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA
            PIEKTISKAK GQPREPQVYT LPPSREQMTK NQVKLTCLVK GFYPSDIAVE WESNGQPENN
            YKTTPPVLDS DGSFFLYSKL TVDKSRWQQG NVFSCSVLHE ALHSHYTQKS LSLSPGK
            (Chain B)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFD DAWMSWVRQA PGKGLEWVAE ISTKANNHAT
            	YYAESVKGRF TISRDDSKSS VYLQMNSLRA EDTAVYYCTR LATWDWYFDV WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SDTKVDKKVE PKSCDKTHTC PPCPAPPVAG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVK HEDPEVKFNW YVDGVEVHNA KTKPREEEYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC DVSGFYPSDI AVEWESDGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            EQGDVFSCSV LHEALHSHYT QKSLSLSPGK
            (Chain C)
            DIVLTQSPSS LSASVGDRVT ITCRASQSVD YDGDSYMNWY QQKPGKPPKL LIYAASELES
            GIPARFSGSG SGTDFTLTIS SLQPEDFATY YCQQSNEDPF TFGSGTKLEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: A22-A96, A161-A227, A257-B230, A260-B233, A291-A351, A397-A455, B22-B98, B148-B204, B224-C218, B264-B324, B370-B428, C23-C92, C138-C198)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CTLA4 (CD152) [HSA:1493] [KO:K06538]
            LAG3 (CD223) [HSA:3902] [KO:K06565]
DBLINKS     CAS: 2329669-78-3
///
ENTRY       D12318                      Drug
NAME        Buntanetap (USAN)
FORMULA     C20H23N3O2
EXACT_MASS  337.179
MOL_WEIGHT  337.4155
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Chemical structure group: DG03220
EFFICACY    Neurodegenerative diseases agent, Acetylcholinesterase inhibitor
COMMENT     Physostigmine derivative
            Treatment of neurodegenerative diseases (Alzheimer's, Parkinson's)
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 116839-68-0
ATOM        25
            1   C1z C    17.5579  -26.1507
            2   C8y C    16.2944  -26.5719
            3   C1y C    18.4001  -27.2738
            4   C1x C    18.4001  -24.9575
            5   C1a C    16.7156  -25.0277
            6   C8y C    16.2944  -27.9757
            7   C8x C    15.0310  -25.8700
            8   N1y N    17.5579  -28.3968
            9   N1y N    19.7338  -26.8526
            10  C1x C    19.7338  -25.3786
            11  C8x C    15.0310  -28.6776
            12  C8y C    13.8378  -26.5719
            13  C1a C    17.9790  -29.7304
            14  C8x C    13.8378  -27.9757
            15  O7a O    12.6445  -25.8700
            16  C7a C    11.4513  -26.5719
            17  N1b N    10.2581  -25.8700
            18  O6a O    11.4513  -27.9757
            19  C8y C     8.9946  -26.5719
            20  C1a C    20.8568  -27.6247
            21  C8x C     7.7816  -25.9141
            22  C8x C     6.5576  -26.5936
            23  C8x C     6.6041  -27.9934
            24  C8x C     7.7471  -28.7212
            25  C8x C     8.9711  -28.0417
BOND        28
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Down
            11    2   6 2
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    7  12 2
            18    8  13 1
            19   11  14 2
            20   12  15 1
            21   15  16 1
            22    9  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   19  25 1
///
ENTRY       D12319                      Drug
NAME        Buntanetap tartrate (USAN)
FORMULA     C20H23N3O2. C4H6O6
EXACT_MASS  487.1955
MOL_WEIGHT  487.5024
CLASS       Neuropsychiatric agent
             DG01595  Cholinesterase inhibitor
              DG01593  Acetylcholinesterase inhibitor
REMARK      Chemical structure group: DG03220
EFFICACY    Neurodegenerative diseases agent, Acetylcholinesterase inhibitor
COMMENT     Treatment of neurodegenerative diseases (Alzheimer's, Parkinson's)
TARGET      ACHE [HSA:43] [KO:K01049]
INTERACTION  
DBLINKS     CAS: 865795-23-9
ATOM        35
            1   C1z C    15.0816  -14.6043
            2   C8y C    13.8237  -15.0235
            3   C1y C    15.9201  -15.7223
            4   C1x C    15.9201  -13.3464
            5   C1a C    14.2430  -13.4163
            6   C8y C    13.8237  -16.4211
            7   C8x C    12.5659  -14.3247
            8   N1y N    15.0816  -16.8404
            9   N1y N    17.2478  -15.3031
            10  C1x C    17.2478  -13.8356
            11  C8x C    12.5659  -17.1199
            12  C8y C    11.3779  -15.0235
            13  C1a C    15.5008  -18.1681
            14  C8x C    11.3779  -16.4211
            15  O7a O    10.1899  -14.3247
            16  C7a C     9.0020  -15.0235
            17  N1b N     7.8140  -14.3247
            18  O6a O     9.0020  -16.4211
            19  C8y C     6.4863  -15.0235
            20  C1a C    18.3659  -16.0717
            21  C8x C     5.2983  -14.3247
            22  C8x C     4.1104  -15.0235
            23  C8x C     4.1104  -16.4211
            24  C8x C     5.2983  -17.1199
            25  C8x C     6.4863  -16.4910
            26  C6a C    23.2400  -15.4000
            27  C1c C    24.4524  -16.1000
            28  O6a O    22.0276  -16.1000
            29  C1c C    25.6479  -15.4096
            30  C6a C    26.8353  -16.0951
            31  O6a O    28.0265  -15.4071
            32  O6a O    23.2400  -14.0000
            33  O6a O    26.8355  -17.4998
            34  O1a O    24.4525  -17.4998
            35  O1a O    25.6480  -14.0003
BOND        37
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Down
            11    2   6 2
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    7  12 2
            18    8  13 1
            19   11  14 2
            20   12  15 1
            21   15  16 1
            22    9  20 1
            23   19  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   19  25 1
            29   26  27 1
            30   26  28 1
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   26  32 2
            35   30  33 2
            36   27  34 1 #Up
            37   29  35 1 #Up
///
ENTRY       D12320                      Drug
NAME        Cadisegliatin (USAN)
FORMULA     C21H33N3O4S2
EXACT_MASS  455.1912
MOL_WEIGHT  455.6344
EFFICACY    Antidiabetic, Glucokinase activator
COMMENT     Adjunct to insulin therapy for the treatment of diabetes
TARGET      GCK [HSA:2645] [KO:K12407]
DBLINKS     CAS: 859525-02-3
ATOM        30
            1   N1c N    13.9300  -14.8400
            2   C5a C    15.1200  -15.5400
            3   C1y C    12.7400  -15.5400
            4   C1y C    13.9300  -13.4400
            5   C1x C    11.5500  -14.8400
            6   C1x C    10.2900  -15.5400
            7   C1x C    10.2900  -16.9400
            8   C1x C    11.4800  -17.6400
            9   C1x C    12.7400  -16.9400
            10  C1x C    15.1200  -12.7400
            11  C1x C    15.1200  -11.3400
            12  C1y C    13.9300  -10.6400
            13  C1x C    12.7400  -11.3400
            14  C1x C    12.7400  -12.7400
            15  O2a O    13.9300   -9.2400
            16  C1b C    12.7400   -8.5400
            17  C1b C    11.5500   -9.2400
            18  C1a C    10.3600   -8.5400
            19  N1b N    16.3100  -14.8400
            20  O5a O    15.1200  -16.9400
            21  C8y C    17.5000  -15.5400
            22  N5x N    17.9200  -16.8700
            23  C8x C    19.3200  -16.8700
            24  C8y C    19.8100  -15.5400
            25  S2x S    18.6900  -14.7000
            26  S2a S    21.0000  -14.8400
            27  C1b C    22.1900  -15.5400
            28  C6a C    23.3800  -14.8400
            29  O6a O    24.5700  -15.5400
            30  O6a O    23.3800  -13.4400
BOND        32
            1     1   2 1
            2     1   3 1
            3     4   1 1 #Down
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     3   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    4  14 1
            16   12  15 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20    2  19 1
            21    2  20 2
            22   19  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28   26  27 1
            29   26  24 1
            30   27  28 1
            31   28  29 1
            32   28  30 2
///
ENTRY       D12321                      Drug
NAME        Camonsertib (USAN)
FORMULA     C21H26N6O3
EXACT_MASS  410.2066
MOL_WEIGHT  410.4695
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
TARGET      ATR [HSA:545] [KO:K06640]
DBLINKS     CAS: 2417489-10-0
ATOM        30
            1   C8y C     9.8700  -20.3700
            2   C8x C     9.8700  -18.9700
            3   C8y C    11.0600  -18.2700
            4   C8y C    12.3200  -18.9700
            5   C8y C    12.3200  -20.3700
            6   N5x N    11.0600  -21.0700
            7   C8x C    13.6500  -18.5500
            8   N5x N    14.4200  -19.6700
            9   N4y N    13.6500  -20.7900
            10  C8y C    14.0700  -22.1200
            11  N5x N    15.4000  -22.5400
            12  N4x N    15.4000  -23.9400
            13  C8x C    14.0700  -24.4300
            14  C8x C    13.2300  -23.2400
            15  N1y N     8.6800  -21.0700
            16  C1y C     8.6800  -22.4700
            17  C1x C     7.4200  -23.1700
            18  O2x O     6.2300  -22.4700
            19  C1x C     6.2300  -21.0700
            20  C1x C     7.4200  -20.3700
            21  C1z C    11.0600  -16.8700
            22  C1x C     9.8000  -16.2400
            23  C1x C    12.3200  -16.3100
            24  C1y C    12.6700  -14.9800
            25  C1y C     9.5200  -14.8400
            26  C1x C    11.8300  -13.7900
            27  C1x C    10.4300  -13.7900
            28  O2x O    11.1300  -15.5400
            29  C1a C     9.8700  -23.1700
            30  O1a O    12.2500  -17.5700
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    9  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    1  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   15  20 1
            24    3  21 1
            25   23  24 1
            26   22  25 1
            27   24  26 1
            28   21  23 1
            29   25  27 1
            30   22  21 1
            31   26  27 1
            32   25  28 1 #Down
            33   24  28 1 #Down
            34   16  29 1 #Down
            35   21  30 1 #Up
///
ENTRY       D12322                      Drug
NAME        Crexavibart (USAN)
FORMULA     C6490H9992N1728O2064S42
EXACT_MASS  146503.8304
MOL_WEIGHT  146593.8487
SEQUENCE    (Heavy chain)
            EVQLVESGGG LIQPGGSLRL SCAASGFTVS NNYMSWVRQA PGKGLEWVSV IYSGGSTYYA
            DSVKGRFTIS RDKSKNTLYL QMNSLRAEDT AVYYCAREGE VEGYNDFWSG YSRDRYYFDY
            WGQGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG
            VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC
            PPCPAPELLG GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN
            AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP
            QVYTLPPSRE EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL
            YSKLTVDKSR WQQGNVFSCS VLHEALHSHY TQKSLSLSPG
            (Light chain)
            QSALTQPASV SGSPGQSITI SCTGTSSDVG GYNYVSWYQQ HPGKAPKLMI YDVSNRPSGV
            SNRFSGSKSG NTASLTISGL QAEDEADYYC SSYTSSSTRV FGTGTKVTVL GQPKAAPSVT
            LFPPSSEELQ ANKATLVCLI SDFYPGAVTV WKADSSPVK AGVETTTPSK QSNNKYAASS
            YLSLTPEQWK SHRSYSCQVT HEGSTVEKTV APTECS
            (Disulfide bridge: H22-H95, H158-H214, H234-L215, H240-H'240, H243-H'243, H275-H335, H381-H439, H'22-H'95, H'158-H'214, H'234-L'215, H'275-H'335, H'381-H'439, L22-L90, L138-L197, L'22-L'90, L'138-L'197)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2599039-61-7
///
ENTRY       D12323                      Drug
NAME        Eliapixant (USAN/INN)
FORMULA     C22H21F3N4O3S
EXACT_MASS  478.1286
MOL_WEIGHT  478.4874
EFFICACY    Analgesic, P2X3 receptor antagonist
COMMENT     Treatment of chronic cough, pain associated with endometriosis, overactive bladder and pain associated with diabetic peripheral neuropathy
TARGET      P2RX3 [HSA:5024] [KO:K05217]
DBLINKS     CAS: 1948229-21-7
ATOM        33
            1   C8y C    18.9000  -18.5500
            2   C8x C    18.9000  -17.1500
            3   C8y C    20.0900  -16.4500
            4   C8x C    21.3500  -17.1500
            5   C8y C    21.3500  -18.5500
            6   C8x C    20.0900  -19.2500
            7   O2a O    17.7100  -19.2500
            8   C1y C    16.5200  -18.5500
            9   C1x C    15.2600  -19.1100
            10  O2x O    14.3500  -18.1300
            11  C1x C    14.9800  -16.9400
            12  C1x C    16.3800  -17.2200
            13  C5a C    22.5400  -19.2500
            14  N1b N    23.7300  -18.5500
            15  O5a O    22.5400  -20.6500
            16  C1c C    24.9200  -19.2500
            17  C8y C    26.1100  -18.5500
            18  C1a C    24.9200  -20.6500
            19  C8x C    26.1100  -17.1500
            20  N5x N    27.3700  -16.4500
            21  C8y C    28.5600  -17.1500
            22  N5x N    28.5600  -18.5500
            23  C8x C    27.3700  -19.2500
            24  C1d C    29.7500  -16.4500
            25  X   F    31.0100  -15.7500
            26  X   F    30.4500  -17.6400
            27  X   F    29.0500  -15.2600
            28  C8y C    20.0900  -15.0500
            29  S2x S    18.9700  -14.2100
            30  C8y C    19.3900  -12.8800
            31  C8x C    20.7900  -12.8800
            32  N5x N    21.2800  -14.2100
            33  C1a C    18.5500  -11.7600
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     8   7 1 #Up
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   16  18 1 #Up
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   21  24 1
            27   24  25 1
            28   24  26 1
            29   24  27 1
            30    3  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   28  32 2
            36   30  33 1
///
ENTRY       D12324                      Drug
NAME        Golcadomide (USAN)
FORMULA     C28H30FN5O5
EXACT_MASS  535.2231
MOL_WEIGHT  535.5667
EFFICACY    Antineoplastic
DBLINKS     CAS: 2379572-34-4
ATOM        39
            1   C8x C    23.2400  -33.6700
            2   C8x C    23.2400  -32.2700
            3   C8y C    24.4300  -31.5700
            4   C8y C    25.6900  -32.2700
            5   C8y C    25.6900  -33.6700
            6   C8x C    24.4300  -34.3700
            7   C5x C    27.0200  -31.8500
            8   N1y N    27.7900  -32.9700
            9   C5x C    27.0200  -34.0900
            10  O5x O    27.4400  -30.5200
            11  O5x O    27.4400  -35.4200
            12  N1b N    24.4300  -30.1700
            13  C1b C    23.2400  -29.4700
            14  C8y C    22.0500  -30.1700
            15  C8x C    22.0500  -31.5700
            16  C8x C    20.7900  -32.2700
            17  C8y C    19.6000  -31.5700
            18  C8x C    19.6000  -30.1700
            19  C8y C    20.7900  -29.4700
            20  C1b C    18.4100  -32.2700
            21  X   F    20.7900  -28.0700
            22  N1y N    17.1500  -31.5700
            23  C1x C    15.8200  -31.9200
            24  C1y C    15.4700  -30.5900
            25  C1x C    16.8000  -30.2400
            26  N1y N    14.2100  -29.8900
            27  C1x C    13.0200  -30.5900
            28  C1x C    11.8300  -29.8900
            29  O2x O    11.8300  -28.4900
            30  C1x C    13.0200  -27.7900
            31  C1x C    14.2100  -28.4900
            32  C1y C    29.1900  -32.9700
            33  C1x C    29.8900  -34.1824
            34  C1x C    31.2900  -34.1824
            35  C5x C    31.9900  -32.9700
            36  N1x N    31.2900  -31.7576
            37  C5x C    29.8900  -31.7576
            38  O5x O    29.1996  -30.5621
            39  O5x O    33.3900  -32.9700
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12    9  11 2
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   17  20 1
            23   19  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   22  25 1
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   26  31 1
            36   32   8 1 #Down
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   32  37 1
            43   37  38 2
            44   35  39 2
///
ENTRY       D12325                      Drug
NAME        Ogalvibart (USAN)
FORMULA     C6450H9934N1718O2012S42
EXACT_MASS  144993.6102
MOL_WEIGHT  145082.9244
SEQUENCE    (Heavy chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYAMHWVRQA PGKGLEWVAV IPFDGRNKYY
            ADSVTGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCASSS GYLFHSDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKRVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSREEM
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVL HEALHSHYTQ KSLSLSPG
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCRASQSIS NWLAWFQQKP GKAPKLLIYE ASSLESGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQQ YNSYPWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     Monoclonal antibody
            Treatment of SARS-CoV-2 infection
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2599039-60-6
///
ENTRY       D12326                      Drug
NAME        Opelconazole (USAN/INN)
FORMULA     C38H37F3N6O3
EXACT_MASS  682.2879
MOL_WEIGHT  682.734
CLASS       Antifungal
             DG01523  Triazole antifungal
EFFICACY    Antifungal, Ergosterol biosynthesis inhibitor
COMMENT     Treatment of aspergillosis
TARGET      sterol 14alpha-demethylase [KO:K05917]
INTERACTION  
DBLINKS     CAS: 1931946-73-4
ATOM        50
            1   C1z C    17.8115  -27.0035
            2   C8y C    16.5485  -26.3019
            3   O2x O    18.2324  -28.2664
            4   C1b C    16.6889  -27.9156
            5   C1x C    18.9341  -26.1616
            6   C8y C    16.5485  -24.8987
            7   C8x C    15.3558  -27.0035
            8   C1x C    19.6357  -28.2664
            9   N4y N    15.2856  -27.9156
            10  C1y C    20.0567  -27.0035
            11  C8x C    15.3558  -24.1269
            12  X   F    17.8115  -24.1269
            13  C8x C    14.1630  -26.3019
            14  N5x N    14.1630  -27.0737
            15  C8x C    14.8647  -29.1786
            16  C8y C    14.1630  -24.8987
            17  C8x C    13.0404  -27.9156
            18  N5x N    13.4614  -29.1786
            19  X   F    12.9703  -24.1269
            20  C1b C    21.2494  -26.3019
            21  O2a O    22.4422  -27.0035
            22  C8y C    23.8454  -27.0035
            23  C8y C    24.5470  -28.2187
            24  C8x C    25.9503  -28.2187
            25  C8y C    26.6519  -27.0035
            26  C8x C    25.9503  -25.7883
            27  C8x C    24.5470  -25.7883
            28  N1y N    28.0551  -27.0035
            29  C1x C    28.7568  -28.2187
            30  C1x C    30.1600  -28.2187
            31  N1y N    30.8616  -27.0035
            32  C1x C    30.1600  -25.7883
            33  C1x C    28.7568  -25.7883
            34  C8y C    32.2649  -27.0035
            35  C8x C    32.9665  -28.2187
            36  C8x C    34.3697  -28.2187
            37  C8y C    35.0714  -27.0035
            38  C8x C    34.3697  -25.7883
            39  C8x C    32.9665  -25.7883
            40  C5a C    36.4746  -27.0035
            41  O5a O    37.1762  -25.7883
            42  N1b N    37.1762  -28.2187
            43  C8y C    38.5793  -28.2187
            44  C8x C    39.2714  -29.4171
            45  C8x C    40.6746  -29.4169
            46  C8y C    41.3760  -28.2016
            47  C8x C    40.6840  -27.0033
            48  C8x C    39.2808  -27.0034
            49  X   F    42.7892  -28.2015
            50  C1a C    23.8568  -29.4147
BOND        56
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 1
            19    8  10 1
            20   13  16 2
            21   17  18 1
            22   10  20 1 #Down
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   31  34 1
            39   34  35 2
            40   35  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   34  39 1
            45   37  40 1
            46   40  41 2
            47   40  42 1
            48   42  43 1
            49   43  44 2
            50   44  45 1
            51   45  46 2
            52   46  47 1
            53   47  48 2
            54   43  48 1
            55   46  49 1
            56   23  50 1
///
ENTRY       D12327                      Drug
NAME        Pegozafermin (USAN)
FORMULA     C868H1351N239O263S4. C19H34N2O15. C2nH4n+2On+1
SEQUENCE    MHPIPDSSPL LQFGGQVRQR YLYTDDAQQT EAHLEIREDG TVGGAADQSP ESLLQLKALK
            PGVIQILGVK TSRFLCQRPD GALYGSLHFD PEACSFRELL LEDGYNVYQS EAHGLPLHLP
            GNKSPHRDPA PRGPARFLPL PGLPPALPEP PGILAPQPPD VGSSDPLSMV GPTQGASPSY
            AS
            (Disulfide bridge: 76-94)
  TYPE      Peptide
EFFICACY    Fibroblast growth factor replacement
COMMENT     Treatment of nonalcoholic steatohepatitis and severe hypertriglyceridemia
TARGET      FGF21 [HSA:26291] [KO:K22429]
DBLINKS     CAS: 2489589-60-6
///
ENTRY       D12328                      Drug
NAME        Rezpegaldesleukin (USAN)
SEQUENCE    PTSSSTKKTQ LQLEHLLLDL QMILNGINNY KNPKLTRMLT FKFYMPKKAT ELKHLQCLEE
            ELKPLEEVLN LAQSKNFHLR PRDLISNINV IVLELKGSET TFMCEYADET ATIVEFLNRW
            ITFSQSIIST LT
            (Disulfide bridge: 57-104)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     human recombinant interleukin-2 product
            Treatment of autoimmune diseases
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
            IL2RB (CD122) [HSA:3560] [KO:K05069]
            IL2RG (CD132) [HSA:3561] [KO:K05070]
DBLINKS     CAS: 2641686-76-0
///
ENTRY       D12329                      Drug
NAME        Tinlorafenib (USAN)
FORMULA     C19H19ClF2N4O3S
EXACT_MASS  456.0834
MOL_WEIGHT  456.894
EFFICACY    Antineoplasitc
COMMENT     Treatment of solid tumors
DBLINKS     CAS: 2573781-75-4
ATOM        30
            1   C8y C    15.4700  -15.4000
            2   C8x C    15.4700  -16.8000
            3   C8x C    14.2800  -17.5000
            4   C8y C    13.0200  -16.8000
            5   C8y C    13.0200  -15.4000
            6   C8y C    14.2800  -14.7000
            7   N1b N    11.8300  -14.7000
            8   C8y C    10.6400  -15.4000
            9   C8x C    10.6400  -16.8000
            10  C8x C     9.3800  -17.5000
            11  C8y C     8.1900  -16.8000
            12  C8y C     8.1900  -15.4000
            13  C8y C     9.3800  -14.7000
            14  N5x N     7.0000  -17.5000
            15  C8x C     5.7400  -16.8000
            16  N4y N     5.7400  -15.4000
            17  C8y C     7.0000  -14.7000
            18  C1a C     4.5500  -14.7000
            19  O5x O     7.0000  -13.3000
            20  C1a C     9.3800  -13.3000
            21  X   F    11.8300  -17.5000
            22  X   Cl   14.2800  -13.3000
            23  N1b N    16.6600  -14.7000
            24  S4a S    17.8500  -15.4000
            25  C1b C    19.1100  -16.1000
            26  O3c O    18.5500  -14.2100
            27  O3c O    17.1500  -16.5900
            28  C1b C    20.3000  -15.4000
            29  C1b C    21.4900  -16.1000
            30  X   F    22.6800  -15.4000
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   16  18 1
            21   17  19 2
            22   13  20 1
            23    4  21 1
            24    6  22 1
            25    1  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 2
            29   24  27 2
            30   25  28 1
            31   28  29 1
            32   29  30 1
///
ENTRY       D12330                      Drug
NAME        Zeteletinib (USAN)
FORMULA     C25H23F3N4O4
EXACT_MASS  500.1671
MOL_WEIGHT  500.4697
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03221
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
COMMENT     Treatment of cancer
TARGET      RET [HSA:5979] [KO:K05126]
INTERACTION  
DBLINKS     CAS: 2216753-97-6
ATOM        36
            1   C8y C     7.3500  -16.8700
            2   C8y C     7.3500  -18.2700
            3   C8x C     8.5624  -18.9700
            4   C8y C     9.7749  -18.2700
            5   C8y C     9.7749  -16.8700
            6   C8x C     8.5624  -16.1700
            7   C8x C    10.9873  -18.9700
            8   C8y C    12.1997  -18.2700
            9   C8x C    12.1997  -16.8700
            10  N5x N    10.9873  -16.1700
            11  O2a O     6.1376  -16.1700
            12  C1a C     4.9421  -16.8604
            13  O2a O     6.1376  -18.9700
            14  C1a C     4.9421  -18.2796
            15  C8y C    13.3973  -18.9615
            16  C8x C    13.3973  -20.3697
            17  C8x C    14.6098  -21.0697
            18  C8y C    15.8222  -20.3697
            19  C8x C    15.8222  -18.9615
            20  N5x N    14.6097  -18.2615
            21  C1b C    17.0331  -21.0688
            22  C5a C    18.2276  -20.3790
            23  N1b N    19.4155  -21.0647
            24  O5a O    18.2276  -18.9703
            25  C8y C    20.6071  -20.3733
            26  C8x C    21.9250  -20.7586
            27  C8y C    22.6987  -19.6243
            28  N5x N    21.8590  -18.5379
            29  O2x O    20.5663  -19.0008
            30  C1d C    24.0648  -19.5830
            31  C1d C    25.4648  -19.5830
            32  C1a C    24.1141  -18.2005
            33  C1a C    24.0860  -21.0000
            34  X   F    26.8648  -19.5830
            35  X   F    25.4648  -18.1830
            36  X   F    25.4648  -20.9830
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   25  29 1
            33   27  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1
            37   31  34 1
            38   31  35 1
            39   31  36 1
///
ENTRY       D12331                      Drug
NAME        Zeteletinib adipate (USAN)
FORMULA     (C25H23F3N4O4)2. C6H10O4
EXACT_MASS  1146.3922
MOL_WEIGHT  1147.0807
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03221
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
COMMENT     Treatment of cancer
TARGET      RET [HSA:5979] [KO:K05126]
INTERACTION  
DBLINKS     CAS: 2375837-06-0
ATOM        82
            1   C8y C    10.0789  -14.4192
            2   C8y C    10.0789  -15.8188
            3   C8x C    11.2686  -16.5186
            4   C8y C    12.4583  -15.8188
            5   C8y C    12.4583  -14.4192
            6   C8x C    11.2686  -13.7194
            7   C8x C    13.7179  -16.5186
            8   C8y C    14.9076  -15.8188
            9   C8x C    14.9076  -14.4192
            10  N5x N    13.7179  -13.7194
            11  O2a O     8.8192  -13.7194
            12  C1a C     7.6295  -14.4192
            13  O2a O     8.8192  -16.5186
            14  C1a C     7.6295  -15.8188
            15  C8y C    16.0973  -16.5186
            16  C8x C    16.0973  -17.9183
            17  C8x C    17.3570  -18.6881
            18  C8y C    18.5467  -17.9183
            19  C8x C    18.5467  -16.5186
            20  N5x N    17.3570  -15.8188
            21  C1b C    19.8063  -18.6181
            22  C5a C    20.9960  -17.9883
            23  N1b N    22.1857  -18.6181
            24  O5a O    20.9960  -16.5186
            25  C8y C    23.3754  -17.9883
            26  C8x C    24.7050  -18.3382
            27  C8y C    25.4748  -17.1485
            28  N5x N    24.6350  -16.0988
            29  O2x O    23.3054  -16.5886
            30  C1d C    26.8745  -17.1485
            31  C1d C    28.2741  -17.1485
            32  C1a C    26.8745  -15.7489
            33  C1a C    26.8745  -18.5481
            34  X   F    29.6737  -17.1485
            35  X   F    28.2741  -15.7489
            36  X   F    28.2741  -18.5481
            37  C1b C    38.8482  -16.7756
            38  C1b C    40.0469  -17.4808
            39  C1b C    37.5790  -17.4808
            40  C6a C    41.3162  -16.7756
            41  C1b C    36.3803  -16.7756
            42  O6a O    42.5148  -17.4808
            43  O6a O    41.3167  -15.5064
            44  C6a C    35.1111  -17.4808
            45  O6a O    33.9124  -16.7756
            46  O6a O    35.1111  -18.8910
            47  C8y C    10.0789  -14.4192
            48  C8y C    10.0789  -15.8188
            49  C8x C    11.2686  -16.5186
            50  C8y C    12.4583  -15.8188
            51  C8y C    12.4583  -14.4192
            52  C8x C    11.2686  -13.7194
            53  N5x N    13.7179  -13.7194
            54  C8x C    14.9076  -14.4192
            55  C8y C    14.9076  -15.8188
            56  C8x C    13.7179  -16.5186
            57  C8y C    16.0973  -16.5186
            58  C8x C    16.0973  -17.9183
            59  C8x C    17.3570  -18.6881
            60  C8y C    18.5467  -17.9183
            61  C8x C    18.5467  -16.5186
            62  N5x N    17.3570  -15.8188
            63  C1b C    19.8063  -18.6181
            64  C5a C    20.9960  -17.9883
            65  N1b N    22.1857  -18.6181
            66  C8y C    23.3754  -17.9883
            67  C8x C    24.7050  -18.3382
            68  C8y C    25.4748  -17.1485
            69  N5x N    24.6350  -16.0988
            70  O2x O    23.3054  -16.5886
            71  C1d C    26.8745  -17.1485
            72  C1d C    28.2741  -17.1485
            73  X   F    29.6737  -17.1485
            74  X   F    28.2741  -15.7489
            75  X   F    28.2741  -18.5481
            76  C1a C    26.8745  -15.7489
            77  C1a C    26.8745  -18.5481
            78  O5a O    20.9960  -16.5186
            79  O2a O     8.8192  -16.5186
            80  C1a C     7.6295  -15.8188
            81  O2a O     8.8192  -13.7194
            82  C1a C     7.6295  -14.4192
BOND        87
            1    37  38 1
            2    37  39 1
            3    38  40 1
            4    39  41 1
            5    40  42 1
            6    40  43 2
            7    41  44 1
            8    44  45 1
            9    44  46 2
            10    1   2 2
            11    2   3 1
            12    3   4 2
            13    4   5 1
            14    5   6 2
            15    1   6 1
            16    4   7 1
            17    7   8 2
            18    8   9 1
            19    9  10 2
            20    5  10 1
            21    1  11 1
            22   11  12 1
            23    2  13 1
            24   13  14 1
            25    8  15 1
            26   15  16 2
            27   16  17 1
            28   17  18 2
            29   18  19 1
            30   19  20 2
            31   15  20 1
            32   18  21 1
            33   21  22 1
            34   22  23 1
            35   22  24 2
            36   23  25 1
            37   25  26 2
            38   26  27 1
            39   27  28 2
            40   28  29 1
            41   25  29 1
            42   27  30 1
            43   30  31 1
            44   30  32 1
            45   30  33 1
            46   31  34 1
            47   31  35 1
            48   31  36 1
            49   47  48 2
            50   48  49 1
            51   49  50 2
            52   50  51 1
            53   51  52 2
            54   47  52 1
            55   50  56 1
            56   56  55 2
            57   55  54 1
            58   54  53 2
            59   51  53 1
            60   47  81 1
            61   81  82 1
            62   48  79 1
            63   79  80 1
            64   55  57 1
            65   57  58 2
            66   58  59 1
            67   59  60 2
            68   60  61 1
            69   61  62 2
            70   57  62 1
            71   60  63 1
            72   63  64 1
            73   64  65 1
            74   64  78 2
            75   65  66 1
            76   66  67 2
            77   67  68 1
            78   68  69 2
            79   69  70 1
            80   66  70 1
            81   68  71 1
            82   71  72 1
            83   71  76 1
            84   71  77 1
            85   72  73 1
            86   72  74 1
            87   72  75 1
BRACKET     1     5.3200  -20.9300    5.3200  -12.6700
            1    30.5200  -12.6700   30.5200  -20.9300
            1  2
  ORIGINAL  1    1   2   3   4   5   6  10   9   8   7  15  16  17  18  19  20
            1   21  22  23  25  26  27  28  29  30  31  34  35  36  32  33  24
            1   13  14  11  12
  REPEAT    1   47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62
            1   63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78
            1   79  80  81  82
///
ENTRY       D12332                      Drug
NAME        Zeluvalimab (USAN/INN)
FORMULA     C6390H9860N1696O2008S30
EXACT_MASS  143443.319
MOL_WEIGHT  143530.7698
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYDMSWVRQA PGKGLEWVSL ISGGGSQTYY
            AESVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYFCASPS GHYFYAMDVW GQGTTVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPCEEQYG
            STYRCVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS NWLAWYQQKP GKAPKLLIFA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ AESFPHTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H229-H'229, H232-H'232, H264-H324, H295-H305, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'295-H'305, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-1 antibody
COMMENT     Monoclonal antibody
TARGET      PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2315361-37-4
///
ENTRY       D12333                      Drug
NAME        Zelpultide alfa (USAN)
FORMULA     C1634H2598N476O523S14
EXACT_MASS  37704.742
MOL_WEIGHT  37727.8973
SEQUENCE    AEMKTYSHRT MPSACTLVMC SSVESGLPGR DGRDGREGPR GEKGDPGLPG AAGQAGMPGQ
            AGPVGPKGDN GSVGEPGPKG DTGPSGPPGP PGVPGPAGRE GPLGKQGNIG PQGKPGPKGE
            AGPKGEVGAP GMQGSAGARG LAGPKGERGV PGERGVPGNT GAAGSAGAMG PQGSPGARGP
            PGLKGDKGIP GDKGAKGESG LPDVASLRQQ VEALQGQVQH LQAAFSQYKK VELFPNGQSV
            GEKIFKTAGF VKPFTEAQLL CTQAGGQLAS PRSAAENAAL QQLVVAKNEA AFLSMTDSKT
            EGKFTYPTGE SLVYSNWAPG EPNDDGGSED CVEIFTNGKW NDRACGEKRL VVCEF
            (Disulfide bridge: 261-353, 331-345)
  TYPE      Peptide
EFFICACY    Replenisher (pulmonary surfactant protein D)
COMMENT     Treatment of Bronchopulmonary dysplasia
TARGET      SFTPD [HSA:6441] [KO:K10068]
DBLINKS     CAS: 2245003-06-7
///
ENTRY       D12334            Mixture   Drug
NAME        Nivolumab and relatlimab;
            Nivolumab and relatlimab-rmbw;
            Opdualag (TN)
COMPONENT   Nivolumab [DR:D10316], Relatlimab [DR:D11350]
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
REMARK      Product: D12334<US>
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
  DISEASE   Melanoma [DS:H00038]
///
ENTRY       D12335                      Drug
NAME        Lutetium Lu 177 vipivotide tetraxetan (USAN);
            Pluvicto (TN)
FORMULA     C49H65N9O16. Lu. 3H
EXACT_MASS  1215.4222
MOL_WEIGHT  1214.0819
REMARK      Product: D12335<US>
EFFICACY    Antineoplastic, Radioactive agent
  DISEASE   Prostate cancer (PSMA positive) [DS:H00024]
COMMENT     Treatment of prostate cancer
TARGET      FOLH1 (PSMA) [HSA:2346] [KO:K14592]
DBLINKS     CAS: 1703749-62-5
ATOM        75
            1   C1x C    17.9200  -13.5100
            2   N1y N    17.2200  -14.7700
            3   N1y N    20.0200  -14.7700
            4   C1x C    19.3200  -13.5100
            5   C1x C    16.0300  -15.4700
            6   C1x C    16.0300  -16.8700
            7   N1y N    17.2200  -17.5700
            8   N1y N    20.0200  -17.5700
            9   C1x C    21.2800  -16.8700
            10  C1x C    21.2800  -15.4700
            11  C1x C    17.9200  -18.7600
            12  C1x C    19.3200  -18.7600
            13  C1b C    16.2400  -13.7900
            14  C6a C    16.5900  -12.4600
            15  O6a O    17.9200  -12.0400 #-
            16  O6a O    15.6100  -11.4800
            17  C6a C    14.8400  -17.5700
            18  C1b C    16.0300  -18.2700
            19  O6a O    13.6500  -18.2700
            20  O6a O    14.8400  -16.1700 #-
            21  C1b C    21.0000  -18.5500
            22  C6a C    20.6500  -19.8800
            23  O6a O    19.3200  -20.2300 #-
            24  O6a O    21.6300  -20.9300
            25  C1b C    21.2100  -14.0700
            26  C5a C    22.4000  -14.7700
            27  N1b N    23.6600  -14.0700
            28  O5a O    22.4000  -16.1700
            29  C1b C    24.8500  -14.7700
            30  C1y C    26.0400  -14.0700
            31  C1x C    27.2300  -14.7700
            32  C1x C    28.4900  -14.0700
            33  C1y C    28.4900  -12.6700
            34  C1x C    27.2300  -11.9700
            35  C1x C    26.0400  -12.6700
            36  C5a C    29.6800  -11.9000
            37  N1b N    30.8700  -12.6000
            38  O5a O    29.6800  -10.5000
            39  C1c C    32.0600  -11.9000
            40  C5a C    33.2500  -12.6000
            41  C1b C    32.0600  -10.5000
            42  N1b N    34.4400  -11.9000
            43  O5a O    33.2500  -14.0000
            44  C8y C    33.2500   -9.8000
            45  C8x C    34.4400  -10.5000
            46  C8y C    35.7000   -9.8000
            47  C8y C    35.7000   -8.4000
            48  C8x C    34.4400   -7.7000
            49  C8x C    33.2500   -8.4000
            50  C8x C    36.8900  -10.4300
            51  C8x C    38.0800   -9.7300
            52  C8x C    38.0800   -8.3300
            53  C8x C    36.8900   -7.6300
            54  C1b C    35.7000  -12.6000
            55  C1b C    36.8900  -11.8300
            56  C1b C    38.0800  -12.5300
            57  C1b C    39.2700  -11.8300
            58  C1c C    40.4600  -12.5300
            59  C6a C    41.6500  -11.8300
            60  O6a O    42.9100  -12.5300 #-
            61  O6a O    41.6500  -10.4300
            62  N1b N    40.4600  -13.9300
            63  C5a C    41.6500  -14.6300
            64  N1b N    42.8400  -13.9300
            65  O5a O    41.6500  -16.0300
            66  C1c C    44.0581  -14.6201
            67  C1b C    45.2395  -13.9250
            68  C6a C    43.9998  -16.0294
            69  O6a O    42.7831  -16.6666
            70  O6a O    45.2039  -16.7929 #-
            71  C1b C    46.4449  -14.6080
            72  C6a C    47.6161  -13.9191
            73  O6a O    48.8265  -14.6051 #-
            74  O6a O    47.6048  -12.5300
            75  Z   Lu   18.2922  -16.3719 #3+
BOND        77
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     2   5 1
            7     8   9 1
            8     9  10 1
            9    10   3 1
            10    7  11 1
            11   11  12 1
            12   12   8 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  18 1
            18   18   7 1
            19   17  19 2
            20   17  20 1
            21    8  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   25  26 1
            26   25   3 1
            27   26  27 1
            28   26  28 2
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   30  35 1
            37   33  36 1
            38   36  37 1
            39   36  38 2
            40   37  39 1
            41   39  40 1
            42   39  41 1
            43   40  42 1
            44   40  43 2
            45   41  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   48  49 2
            51   44  49 1
            52   46  50 1
            53   50  51 2
            54   51  52 1
            55   52  53 2
            56   47  53 1
            57   42  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   59  61 2
            65   58  62 1
            66   62  63 1
            67   63  64 1
            68   63  65 2
            69   64  66 1
            70   66  67 1
            71   66  68 1
            72   68  69 2
            73   68  70 1
            74   67  71 1
            75   71  72 1
            76   72  73 1
            77   72  74 2
///
ENTRY       D12336                      Drug
NAME        SARS-CoV-2 Spike glycoprotein vaccine antigen nvx-cov2373;
            SARS-CoV-2 rS;
            Novavax Covid-19 vaccine (TN);
            Nuvaxovid (TN)
CLASS       Antiviral
             DG03172  COVID-19 vaccine
REMARK      Therapeutic category: 6313
            ATC code: J07BX03
            Product: D12336<JP/US>
EFFICACY    Active immunization (SARS-CoV-2)
  DISEASE   Prevention of COVID-19 [DS:H02398]
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
INTERACTION  
///
ENTRY       D12337                      Drug
NAME        Leuprolide mesylate;
            Leuprorelin mesylate;
            Leuprorelin mesilate;
            Camcevi (TN)
FORMULA     C59H84N16O12. CH4SO3
EXACT_MASS  1304.6336
MOL_WEIGHT  1305.5039
CLASS       Hormonal agent
             DG01494  Gonadotropin-releasing hormone receptor agonist
REMARK      ATC code: L02AE02
            Chemical structure group: DG00730
            Product (DG00730): D00989<JP/US> D12337<US>
EFFICACY    Antineoplastic, Gonadotropin-releasing hormone receptor agonist
  DISEASE   Prostate cancer [DS:H00024]
TARGET      GNRHR [HSA:2798] [KO:K04280]
INTERACTION  
DBLINKS     CAS: 944347-41-5
ATOM        92
            1   C1c C    11.0540  -15.7415
            2   N1b N     9.8647  -16.3712
            3   C5a C    12.3134  -16.3712
            4   C5a C     8.6753  -15.7415
            5   N1b N    13.4328  -15.6716
            6   O5a O    12.3134  -17.7005
            7   C1c C     7.4860  -16.4411
            8   O5a O     8.6753  -14.2723
            9   C1c C    14.6221  -16.3012
            10  N1b N     6.2266  -15.7415
            11  C5a C    15.8814  -15.6716
            12  C5a C     5.0373  -16.4411
            13  N1b N    17.0708  -16.3012
            14  O5a O    15.8814  -14.2023
            15  C1y C     3.8479  -15.8115
            16  O5a O     5.0373  -17.8404
            17  C1c C    18.2602  -15.6016
            18  C1x C     2.5886  -16.2313
            19  N1x N     3.8479  -14.3423
            20  C1b C    18.2602  -14.2023
            21  C5a C    19.4495  -16.3012
            22  C1x C     1.7491  -15.0419
            23  C5x C     2.5886  -13.9925
            24  C8y C    19.3796  -13.5027
            25  N1b N    20.7088  -15.6016
            26  O5a O    19.4495  -17.7005
            27  O5x O     2.0989  -12.6632
            28  C8x C    20.7088  -14.1324
            29  C8x C    19.3796  -12.1035
            30  C1c C    21.9682  -16.3012
            31  C8x C    21.8982  -13.4328
            32  C8x C    20.6389  -11.4039
            33  C5a C    23.1575  -15.6016
            34  C8y C    21.8982  -12.1035
            35  N1b N    24.3469  -16.3012
            36  O5a O    23.1575  -14.1324
            37  O1a O    23.0176  -11.4039
            38  C1c C    25.5362  -15.6016
            39  C5a C    26.7256  -16.2313
            40  N1b N    27.9150  -15.5316
            41  O5a O    26.7256  -17.6305
            42  C1c C    29.1043  -16.2313
            43  C5a C    30.3636  -15.5316
            44  C1b C    29.1043  -17.6305
            45  N1y N    31.6230  -16.1613
            46  O5a O    30.3636  -14.0624
            47  C1y C    32.9522  -16.1613
            48  C1x C    31.2032  -17.4906
            49  C1x C    33.3720  -17.4906
            50  C5a C    34.2815  -15.4617
            51  C1x C    32.2526  -18.2602
            52  N1b N    35.5408  -16.2313
            53  O5a O    34.2815  -13.9225
            54  C1b C    11.0540  -14.2723
            55  C8y C    12.3833  -13.6426
            56  C8y C    12.8031  -12.3833
            57  C8x C    13.5027  -14.4122
            58  C8y C    14.1324  -12.3833
            59  C8x C    12.1035  -11.1940
            60  N4x N    14.6221  -13.6426
            61  C8x C    14.8320  -11.1240
            62  C8x C    12.8031   -9.9346
            63  C8x C    14.1324   -9.9346
            64  C1b C     7.4860  -17.8404
            65  C8y C     8.6753  -18.5400
            66  C8x C     8.6753  -19.9393
            67  N5x N     9.9346  -20.4290
            68  C8x C    10.7742  -19.3096
            69  N4x N    10.0746  -18.1202
            70  C1b C    14.6221  -17.7005
            71  O1a O    15.8814  -18.4001
            72  C1b C    21.9682  -17.7005
            73  C1c C    23.2275  -18.4001
            74  C1a C    24.4168  -17.6305
            75  C1a C    23.2275  -19.7993
            76  C1b C    25.5362  -14.1324
            77  C1c C    26.7256  -13.4328
            78  C1a C    27.9849  -14.2023
            79  C1a C    26.7256  -12.0335
            80  C1b C    36.8002  -15.5316
            81  C1a C    37.9895  -16.2313
            82  C1b C    30.3636  -18.3301
            83  C1b C    30.3636  -19.7993
            84  N1b N    29.1043  -20.4989
            85  C2c C    27.9150  -19.7993
            86  N1a N    26.7256  -20.4989
            87  N2a N    27.9150  -18.3301
            88  S4a S    36.9600  -20.5800
            89  C1a C    35.5600  -20.5800
            90  O1d O    38.3600  -20.5800
            91  O1d O    36.9600  -19.1800
            92  O1d O    36.9600  -21.9800
BOND        96
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   15  12 1 #Down
            15   12  16 2
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 1 #Up
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 2
            26   23  27 2
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   28  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   42  44 1 #Down
            44   43  45 1
            45   43  46 2
            46   45  47 1
            47   45  48 1
            48   47  49 1
            49   47  50 1 #Down
            50   48  51 1
            51   50  52 1
            52   50  53 2
            53   22  23 1
            54   32  34 1
            55   49  51 1
            56    1  54 1 #Up
            57   54  55 1
            58   55  56 1
            59   56  58 2
            60   56  59 1
            61   57  60 1
            62   58  61 1
            63   59  62 2
            64   61  63 2
            65   58  60 1
            66   62  63 1
            67   57  55 2
            68    7  64 1 #Down
            69   64  65 1
            70   65  66 2
            71   66  67 1
            72   67  68 2
            73   68  69 1
            74   69  65 1
            75    9  70 1 #Down
            76   70  71 1
            77   30  72 1 #Down
            78   72  73 1
            79   73  74 1
            80   73  75 1
            81   38  76 1 #Up
            82   76  77 1
            83   77  78 1
            84   77  79 1
            85   52  80 1
            86   80  81 1
            87   44  82 1
            88   82  83 1
            89   83  84 1
            90   84  85 1
            91   85  86 1
            92   85  87 2
            93   88  89 1
            94   88  90 1
            95   88  91 2
            96   88  92 2
///
ENTRY       D12338            Mixture   Drug
NAME        Benzoyl peroxide and tretinoin;
            Twyneo (TN)
COMPONENT   Benzoyl peroxide [DR:D03093], Tretinoin [DR:D00094]
REMARK      Product: D12338<US>
EFFICACY    Anti-acne
  DISEASE   Acne vulgaris [DS:H01445]
///
ENTRY       D12339                      Drug
NAME        Zolunicant (USAN)
FORMULA     C22H28N2O3
EXACT_MASS  368.21
MOL_WEIGHT  368.4693
REMARK      Chemical structure group: DG03222
EFFICACY    Anti-addictive agent (drug)
COMMENT     Treatment of drug addiction and dependence
            Iboga alkaloid
DBLINKS     CAS: 188125-42-0
ATOM        27
            1   C1z C    18.9700  -16.3100
            2   C1y C    19.6700  -15.3300
            3   C1x C    19.9500  -17.0800
            4   C1y C    20.8600  -16.0300
            5   C1y C    21.6300  -15.1900
            6   C1x C    22.6800  -16.0300
            7   C1b C    22.0500  -13.8600
            8   C8y C    15.8900  -15.6100
            9   N4x N    17.0100  -17.2200
            10  C8y C    15.8900  -16.8000
            11  C8x C    14.8400  -14.9800
            12  C8x C    14.8400  -17.4300
            13  C8x C    13.7900  -15.6100
            14  C8x C    13.7900  -16.8000
            15  C8y C    17.7800  -16.2400
            16  C8y C    17.0800  -15.2600
            17  C1x C    17.4300  -14.0700
            18  C1x C    18.5500  -13.5800
            19  N1y N    19.6000  -14.2100
            20  C1x C    20.4400  -12.5300
            21  C7a C    18.6200  -17.6400
            22  O7a O    19.6000  -18.5500
            23  C1a C    19.1800  -19.8800
            24  O6a O    17.7800  -18.6200
            25  C1b C    23.2400  -13.1600
            26  O2a O    24.4300  -13.8600
            27  C1a C    25.6200  -13.1600
BOND        31
            1     3   4 1
            2     5   6 1
            3     1   2 1
            4     1   3 1
            5     2   5 1
            6    16   8 1
            7    15   9 1
            8     8  10 2
            9     8  11 1
            10   10  12 1
            11   11  13 2
            12   12  14 2
            13    9  10 1
            14   13  14 1
            15   15  16 2
            16   16  17 1
            17   15   1 1
            18   17  18 1
            19   18  19 1
            20    2  19 1
            21   19  20 1 #Up
            22    1  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   21  24 2
            26    4  20 1 #Up
            27    4   6 1
            28    5   7 1 #Up
            29   25  26 1
            30   25   7 1
            31   26  27 1
///
ENTRY       D12340                      Drug
NAME        Zolunicant hydrochloride (USAN)
FORMULA     C22H28N2O3. HCl
EXACT_MASS  404.1867
MOL_WEIGHT  404.9303
REMARK      Chemical structure group: DG03222
EFFICACY    Anti-addictive agent (drug)
COMMENT     Treatment of drug addiction and dependence
DBLINKS     CAS: 1388145-90-1
ATOM        28
            1   C1z C    17.9200  -16.3100
            2   C1y C    18.6200  -15.3300
            3   C1x C    18.9000  -17.0800
            4   C1y C    19.8100  -16.0300
            5   C1y C    20.5800  -15.1900
            6   C1x C    21.6300  -16.0300
            7   C1b C    21.0000  -13.8600
            8   C8y C    14.8400  -15.6100
            9   N4x N    15.9600  -17.2200
            10  C8y C    14.8400  -16.8000
            11  C8x C    13.7900  -14.9800
            12  C8x C    13.7900  -17.4300
            13  C8x C    12.7400  -15.6100
            14  C8x C    12.7400  -16.8000
            15  C8y C    16.7300  -16.2400
            16  C8y C    16.0300  -15.2600
            17  C1x C    16.3800  -14.0700
            18  C1x C    17.5000  -13.5800
            19  N1y N    18.5500  -14.2100
            20  C1x C    19.3900  -12.5300
            21  C7a C    17.5700  -17.6400
            22  O7a O    18.5500  -18.5500
            23  C1a C    18.1300  -19.8800
            24  O6a O    16.7300  -18.6200
            25  C1b C    22.1900  -13.1600
            26  O2a O    23.3800  -13.8600
            27  C1a C    24.5700  -13.1600
            28  X   Cl   24.4300  -19.2500
BOND        31
            1     3   4 1
            2     5   6 1
            3     1   2 1
            4     1   3 1
            5     2   5 1
            6    16   8 1
            7    15   9 1
            8     8  10 2
            9     8  11 1
            10   10  12 1
            11   11  13 2
            12   12  14 2
            13    9  10 1
            14   13  14 1
            15   15  16 2
            16   16  17 1
            17   15   1 1
            18   17  18 1
            19   18  19 1
            20    2  19 1
            21   19  20 1 #Up
            22    1  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   21  24 2
            26    4  20 1 #Up
            27    4   6 1
            28    5   7 1 #Up
            29   25  26 1
            30   25   7 1
            31   26  27 1
///
ENTRY       D12341                      Drug
NAME        Vurolenatide (USAN)
FORMULA     C3356H5183N915O1575S
EXACT_MASS  83532.3325
MOL_WEIGHT  83579.3127
SEQUENCE    HGEGTFTSDL SKQMEEEAVR LFIEWLKNGG PSSGAPPPSG GSPAGSPTST EEGTSESATP
            ESGPGTSTEP SEGSAPGSPA GSPTSTEEGT STEPSEGSAP GTSTEPSEGS APGTSESATP
            ESGPGSEPAT SGSETPGSEP ATSGSETPGS PAGSPTSTEE GTSESATPES GPGTSTEPSE
            GSAPGTSTEP SEGSAPGSPA GSPTSTEEGT STEPSEGSAP GTSTEPSEGS APGTSESATP
            ESGPGTSTEP SEGSAPGTSE SATPESGPGS EPATSGSETP GTSTEPSEGS APGTSTEPSE
            GSAPGTSESA TPESGPGTSE SATPESGPGS PAGSPTSTEE GTSESATPES GPGSEPATSG
            SETPGTSESA TPESGPGTST EPSEGSAPGT STEPSEGSAP GTSTEPSEGS APGTSTEPSE
            GSAPGTSTEP SEGSAPGTST EPSEGSAPGS PAGSPTSTEE GTSTEPSEGS APGTSESATP
            ESGPGSEPAT SGSETPGTSE SATPESGPGS EPATSGSETP GTSESATPES GPGTSTEPSE
            GSAPGTSESA TPESGPGSPA GSPTSTEEGS PAGSPTSTEE GSPAGSPTST EEGTSESATP
            ESGPGTSTEP SEGSAPGTSE SATPESGPGS EPATSGSETP GTSESATPES GPGSEPATSG
            SETPGTSESA TPESGPGTST EPSEGSAPGS PAGSPTSTEE GTSESATPES GPGSEPATSG
            SETPGTSESA TPESGPGSPA GSPTSTEEGS PAGSPTSTEE GTSTEPSEGS APGTSESATP
            ESGPGTSESA TPESGPGTSE SATPESGPGS EPATSGSETP GSEPATSGSE TPGSPAGSPT
            STEEGTSTEP SEGSAPGTST EPSEGSAPGS EPATSGSETP GTSESATPES GPGTSTEPSE
            GSAPG
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG02044  Hypoglycemic agent
              DG01493  GLP-1 receptor agonist
EFFICACY    Glucagon-like peptide 1 (GLP-1) receptor agonist
COMMENT     Treatment of Short bowel syndrome
TARGET      GLP1R [HSA:2740] [KO:K04581]
INTERACTION  
DBLINKS     CAS: 2434640-83-0
///
ENTRY       D12342                      Drug
NAME        Anzurstobart (USAN)
FORMULA     C6410H9920N1712O2010S46
EXACT_MASS  144511.3807
MOL_WEIGHT  144600.6062
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFR GYGISWVRQA PGQGLEWMGW ISAYGGETNY
            AQKLQGRVTM TTDTSTSTAY MELRSLRSDD TAVYYCAREA GSSWYDFDLW GRGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCAVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            DIQMTQSPSS VSASVGDRVT ITCRASQGIS SWLAWYQQKP GKAPKLLIYA ASNLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ GASFPITFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L214, H232-H'232, H229-H'229, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'214, H'264-H'324, H'370-H'428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      SIRPA (CD172A) [HSA:140885] [KO:K06551]
DBLINKS     CAS: 2543693-10-1
///
ENTRY       D12343                      Drug
NAME        Fepixnebart (TN)
FORMULA     C6470H9968N1712O2018S44
EXACT_MASS  145343.7714
MOL_WEIGHT  145433.4945
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGYTFT DAYINWVRQA PGQGLEWMGW IWPGPVITYY
            NPKFKGRVTI TADKSTSTAY MELSSLRSED TAVYYCARRE VLSPFAYWGQ GTTVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EAAGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLG
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCRSSQSIV HSTGNTYLEW YQQKPGQPPK LLIYKVSNRF
            SGVPDRFSGS GSGTDFTLTI SSLQAEDVAV YYCFHGTHVP YTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H132-L219, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-L'219, H'145-H'201, H'259-H'319, H'365-H'423, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Analgesic
COMMENT     Monoclonal antibody
TARGET      EREG [HSA:2069] [KO:K09784]
            TGFA [HSA:7039] [KO:K08774]
DBLINKS     CAS: 2489584-93-0
///
ENTRY       D12344                      Drug
NAME        Socazolimab (USAN)
FORMULA     C6342H9842N1668O2011S44
EXACT_MASS  142952.6858
MOL_WEIGHT  143040.8339
SEQUENCE    (Heavy chain)
            EVQLVESGAE VKKPGSSVKV SCKASGGTFS SYAISWVRQA PGQGLEWMGG IIPIFGTANY
            AQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYCARAP YYYYYMDVWG QGTTVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            QSALTQPASV SGSLGQSVTI SCTGSSSDVG SYNLVSWYQQ HPGKAPNLMI YDVSKRSGVS
            NRFSGSKSGN TASLTISGLQ AEDEADYYCS SYTGISTVVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS	DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L22-L89, L137-L196, L'22-L'89, L'137-L'196)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-L1 antibody
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
DBLINKS     CAS: 2305043-30-3
///
ENTRY       D12345                      Drug
NAME        Obefazimod (USAN)
FORMULA     C16H10ClF3N2O
EXACT_MASS  338.0434
MOL_WEIGHT  338.7116
EFFICACY    Anti-inflammatory
COMMENT     Treatment of ulcerative colitis and Crohn's disease and rheumatoid arthritis
TARGET      NCBP [HSA:4686 22916 392517] [KO:K12882 K12883]
DBLINKS     CAS: 1258453-75-6
ATOM        23
            1   C8x C     8.0500  -14.7700
            2   C8x C     8.0500  -16.1700
            3   C8x C     9.2624  -16.8700
            4   C8y C    10.4749  -16.1700
            5   C8y C    10.4749  -14.7700
            6   C8y C     9.2624  -14.0700
            7   C8x C    11.6873  -16.8700
            8   C8x C    12.8997  -16.1700
            9   C8y C    12.8997  -14.7700
            10  N5x N    11.6873  -14.0700
            11  N1b N    14.0973  -14.0785
            12  C8y C    15.2856  -14.7645
            13  C8x C    15.2857  -16.1698
            14  C8x C    16.4981  -16.8697
            15  C8y C    17.7105  -16.1696
            16  C8x C    17.7104  -14.7644
            17  C8x C    16.4980  -14.0645
            18  O2a O    18.9228  -16.8694
            19  C1d C    20.1177  -16.1792
            20  X   F    21.3301  -15.4792
            21  X   F    19.4177  -14.9668
            22  X   F    20.8177  -17.3917
            23  X   Cl    9.2624  -12.6702
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   19  22 1
            25    6  23 1
///
ENTRY       D12346                      Drug
NAME        Idrevloride (USAN)
FORMULA     C30H49ClN8O7
EXACT_MASS  668.3413
MOL_WEIGHT  669.2125
EFFICACY    Epithelial sodium channel inhibitor
COMMENT     Treatment of respiratory diseases
TARGET      SCNN1 [HSA:6337 6338 6339 6340] [KO:K04824 K04825 K04826 K04827]
DBLINKS     CAS: 1416973-63-1
ATOM        46
            1   C8y C     8.8900  -13.0900
            2   C8y C     8.8900  -11.6900
            3   N5x N    10.0800  -10.9900
            4   C8y C    11.3400  -11.6900
            5   C8y C    11.3400  -13.0900
            6   N5x N    10.0800  -13.7900
            7   X   Cl    7.7000  -13.7900
            8   N1a N     7.7000  -10.9900
            9   N1a N    12.5300  -10.9900
            10  C5a C    12.5300  -13.7900
            11  N1b N    13.7200  -13.0900
            12  O5a O    12.5300  -15.1900
            13  C2c C    14.9100  -13.7900
            14  N1b N    16.1000  -13.0900
            15  N2a N    14.9100  -15.1900
            16  C1b C    17.2900  -13.7900
            17  C1b C    18.4800  -13.0900
            18  C1b C    19.6700  -13.7900
            19  C1b C    20.8600  -13.0900
            20  C8y C    22.0500  -13.7900
            21  C8x C    23.2400  -13.0900
            22  C8x C    24.5000  -13.7900
            23  C8y C    24.5000  -15.1900
            24  C8x C    23.3100  -15.8900
            25  C8x C    22.0500  -15.1900
            26  O2a O    25.6900  -15.8900
            27  C1b C    25.6900  -17.2900
            28  C1b C    26.8800  -17.9900
            29  N1c N    26.8800  -19.3900
            30  C1b C    28.0700  -20.0900
            31  C1b C    25.6900  -20.0900
            32  C1b C    24.5000  -19.3900
            33  C1b C    23.3100  -20.0900
            34  C1b C    22.1200  -19.3900
            35  C1b C    20.9300  -20.0900
            36  C1a C    19.7400  -19.3900
            37  C1c C    29.2600  -19.3900
            38  C1c C    30.4500  -20.0900
            39  C1c C    31.6400  -19.3900
            40  C1c C    32.8300  -20.0900
            41  C1b C    34.0200  -19.3900
            42  O1a O    35.2100  -20.0900
            43  O1a O    29.2600  -17.9900
            44  O1a O    30.4500  -21.4900
            45  O1a O    31.6400  -17.9900
            46  O1a O    32.8300  -21.4900
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   30  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   37  43 1 #Down
            45   38  44 1 #Down
            46   39  45 1 #Down
            47   40  46 1 #Up
///
ENTRY       D12347                      Drug
NAME        Volrustomig (USAN)
FORMULA     C6528H10050N1736O2026S47
EXACT_MASS  146682.3624
MOL_WEIGHT  146773.1172
SEQUENCE    (A chain)
            QVQLVESGGG VVQPGRSLRL SCAASGFTFS SYGMHWVRQA PGKGLEWVAV IWYDGSNKYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARDP RGATLYYYYY GMDVWGQGTT
            VTVSSASTKG PSVCPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSVDK THTCPPCPAP
            EFEGGPSVFL FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPASI EKTISKAKGQ PREPQVYTLP
            PCREEMTKNQ VSLWCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPGK
            (B chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS DYGMHWVRQA PGKGLEWVAY ISSGSYTIYS
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARRA PNSFYEYYFD YWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPEFE
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPASIEKT ISKAKGQPRE PQVCTLPPSR
            EEMTKNQVSL SCAVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LVSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (C chain)
            QIVLTQSPAT LSLSPGERAT LSCSASSKHT NLYWSRHMYW YQQKPGQAPR LLIYLTSNRA
            TGIPARFSGS GSGTDFTLTI SSLEPEDFAV YYCQQWSSNP FTFGQGTKLE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (D chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIN SYLDWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ YYSTPFTFGP GTKVEIKGQP KAAPSVTLFP
            PCSEELQANK ATLVCLISDF YPGAVTVAWK ADSSPVKAGV ETTTPSKQSN NKYAASSYLS
            LTPEQWKSHR SYSCQVTHEG STVEKTVAPT EVS
            (Disulfide bridge: A22-A96, A134-D122, A152-A208, A234-B231, A237-B234, A269-A329, A362-A354, A375-A433, B22-B96, B149-B205, B225-C219, B266-B326, B372-B430, C23-C93, C139-C199, D23-D88 D135-D194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CTLA4 (CD152) [HSA:1493] [KO:K06538]
            PDCD1 (PD1, CD279) [HSA:5133] [KO:K06744]
DBLINKS     CAS: 2407760-40-9
///
ENTRY       D12348                      Drug
NAME        Belrestotug (USAN)
FORMULA     C6468H10024N1726O2017S44
EXACT_MASS  145556.2578
MOL_WEIGHT  145646.0122
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYYMHWVRQA PGQGLEWMGV IGPSGASTSY
            AQKFQGRVTL TRDTSTSTVY MELSSLRSED TAVYYCARDH SDYWSGIMEV WGQGTTVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVR SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYFSPPWTFG GGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H148-H204, H224-L215, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'215, H'265-H'325, H'371-H'429, L23-L89, L135-L195, L'23-L'195)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-TIGIT receptor antibody
COMMENT     Monoclonal antibody
TARGET      TIGIT [HSA:201633] [KO:K16350]
DBLINKS     CAS: 2574438-65-4
///
ENTRY       D12349                      Drug
NAME        Danburstotug (USAN)
FORMULA     C6380H9914N1692O1997S42
EXACT_MASS  143529.4501
MOL_WEIGHT  143617.8514
SEQUENCE    (Heavy chain)
            QMQLVQSGAE VKKPGSSVKV SCKASGGTFS SYAYSWVRQA PGQGLEWMGG IIPSFGTANY
            AQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYCARGP IVATITPLDY WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKKVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRD
            ELTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            SYVLTQPPSV SVAPGKTATI ACGGENIGRK TVHWYQQKPG QAPVLVIYYD SDRPSGIPER
            FSGSNSGNTA TLTISRVEAG DEADYYCLVW DSSSDHRIFG GGTKLTVLGQ PKAAPSVTLF
            PPSSEELQAN KATLVCLISD FYPGAVTVAW KADSSPVKAG VETTTPSKQS NNKYAASSYL
            SLTPEQWKSH RSYSCQVTHE GSTVEKTVAP TECS
            (Disulfide bridge: H22-H96, H148-H204, H224-L213, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'213, H'265-H'325, H'371-H'429, L22-L87, L136-L195, L'22-'87, L'136-L'195)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-PD-L1 antibody
COMMENT     Monoclonal antibody
TARGET      PDL1 (CD274) [HSA:29126] [KO:K06745]
DBLINKS     CAS: 2307144-65-4
///
ENTRY       D12350                      Drug
NAME        Vilamakitug (USAN)
FORMULA     C6464H9970N1702O2050S44
EXACT_MASS  145645.5936
MOL_WEIGHT  145735.36
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGSSVKV SCKASGGRFT NYAILWVRQA PGQGLQWLGG IIPIFDETDH
            AQDFQDRLTI TVDESMTTAY MELSSLRPED TAIYYCATGS NSYYGLYWGQ GTLVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPSCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSVL YSSNNKNYLA WYQQKPGQPP KLLIYWASTR
            ESGVPDRFSG SGSGTDFTLT ISSLQAEDVA VYYCQQYYST PSTFGQGTKV EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide birdge: H22-H96, H132-L220, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'96, H'132-L'220, H'145-H'201, H'259-H'319, H'365-H'423, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Anti-inflammatory disease, Anti-IL1A antibody
COMMENT     Monoclonal antibody
            Treatment of inflammatory diseases
TARGET      IL1A [HSA:3552] [KO:K04383]
DBLINKS     CAS: 2458202-06-5
///
ENTRY       D12351                      Drug
NAME        Tinlarebant (USAN)
FORMULA     C21H21F5N4O2
EXACT_MASS  456.1585
MOL_WEIGHT  456.4091
EFFICACY    Optic nerve disease treatment, Retinol binding protein 4 antagonist
COMMENT     Treatment of macular degeneration (AMD); Stargardt disease
TARGET      RBP4 [HSA:5950] [KO:K18271]
DBLINKS     CAS: 1821327-95-0
ATOM        32
            1   N1y N     9.5900  -13.8600
            2   C1x C     9.5900  -15.2600
            3   C1x C    10.8024  -15.9600
            4   C8y C    12.0149  -15.2600
            5   C8y C    12.0149  -13.8600
            6   C1x C    10.8024  -13.1600
            7   C8y C    13.3464  -15.6926
            8   N5x N    14.1693  -14.5600
            9   N4x N    13.3464  -13.4274
            10  C5a C     8.3776  -13.1600
            11  C1a C     7.1821  -13.8504
            12  O5a O     8.3775  -11.7602
            13  C5a C    13.7775  -17.0194
            14  N1y N    15.1569  -17.3126
            15  O5a O    12.8511  -18.0485
            16  C1x C    15.5862  -18.6328
            17  C1x C    16.9557  -18.9235
            18  C1y C    17.8922  -17.8829
            19  C1x C    17.4629  -16.5627
            20  C1x C    16.0935  -16.2719
            21  C8y C    19.2810  -18.1783
            22  C8y C    19.7169  -19.5198
            23  C8y C    21.0864  -19.8109
            24  C8y C    22.0231  -18.7704
            25  C8x C    21.5871  -17.4289
            26  C8x C    20.2177  -17.1378
            27  X   F    23.4160  -19.0667
            28  X   F    21.5171  -21.1367
            29  C1d C    18.7857  -20.5544
            30  X   F    17.7958  -19.5644
            31  X   F    19.7757  -21.5443
            32  X   F    17.7958  -21.5443
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   10  12 2
            14    7  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   14  20 1
            23   18  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   23  28 1
            32   22  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
///
ENTRY       D12352                      Drug
NAME        Eclitasertib (USAN/INN)
FORMULA     C19H18N6O3
EXACT_MASS  378.144
MOL_WEIGHT  378.3846
EFFICACY    Antiviral, Autoimmune disease treatment
COMMENT     Treatment of COVID-19 and cutaneous lupus erythematosus
TARGET      RIPK1 [HSA:8737] [KO:K02861]
DBLINKS     CAS: 2125450-76-0
ATOM        28
            1   C8x C     6.7200  -13.3700
            2   C8x C     6.7200  -14.7700
            3   N5x N     7.9100  -15.4700
            4   C8y C     9.1700  -14.7700
            5   C8y C     9.1700  -13.3700
            6   C8x C     7.9100  -12.6700
            7   O2x O    10.2900  -12.4600
            8   C1x C    11.6200  -12.8100
            9   C1y C    12.2500  -14.0700
            10  C5x C    11.6200  -15.3300
            11  N1y N    10.2900  -15.6100
            12  C1a C    10.0100  -17.0100
            13  O5x O    12.4600  -16.4500
            14  N1b N    13.6500  -14.0700
            15  C5a C    14.3500  -12.8800
            16  C8y C    15.7500  -12.8800
            17  N5x N    16.5900  -14.0000
            18  C8y C    17.9200  -13.5800
            19  N5x N    17.9200  -12.1800
            20  N4x N    16.5900  -11.6900
            21  O5a O    13.6500  -11.6900
            22  C1b C    19.1100  -14.2800
            23  C8y C    20.3000  -13.5800
            24  C8x C    21.5181  -14.2701
            25  C8x C    22.7248  -13.5603
            26  C8x C    22.7834  -12.1603
            27  C8x C    21.4953  -11.4702
            28  C8x C    20.2886  -12.1800
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     8   9 1
            8     9  10 1
            9     7   8 1
            10    4  11 1
            11    5   7 1
            12   10  11 1
            13   11  12 1
            14   10  13 2
            15    9  14 1 #Down
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 1
            23   15  21 2
            24   18  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       D12353                      Drug
NAME        Ensitrelvir fumaric acid (JAN)
FORMULA     C22H17ClF3N9O2. C4H4O4
EXACT_MASS  647.1255
MOL_WEIGHT  647.9499
EFFICACY    Antiviral
TARGET      SARS coronavirus 3C-like proteinase [KO:K25015]
ATOM        45
            1   N4y N    19.4600  -11.4800
            2   C8y C    19.4600  -12.8800
            3   N4y N    20.6724  -13.5800
            4   C8y C    21.8849  -12.8800
            5   N4x N    21.8849  -11.4800
            6   C8y C    20.6724  -10.7800
            7   O5x O    20.6724   -9.3802
            8   O5x O    18.2476  -13.5800
            9   N2b N    23.1160  -13.5910
            10  C1b C    20.6724  -14.9798
            11  C8y C    19.4432  -15.6897
            12  C8x C    18.2392  -14.9946
            13  C8y C    17.0268  -15.6946
            14  C8y C    17.0269  -17.0946
            15  C8x C    18.2308  -17.7897
            16  C8y C    19.4432  -17.0897
            17  X   F    15.7954  -14.9838
            18  X   F    20.6639  -17.7945
            19  X   F    15.8083  -17.7983
            20  C1b C    18.2476  -10.7800
            21  C8y C    17.0521  -11.4704
            22  N5x N    15.7297  -11.1102
            23  N4y N    14.9748  -12.2541
            24  C8x C    15.8294  -13.3256
            25  N5x N    17.1126  -12.8439
            26  C1a C    13.5816  -12.2468
            27  C8y C    24.3212  -12.8953
            28  C8x C    25.5035  -13.5781
            29  C8y C    26.7160  -12.8783
            30  C8y C    26.7162  -11.4783
            31  C8x C    25.5338  -10.7955
            32  C8y C    24.3213  -11.4953
            33  X   Cl   23.0789  -10.7778
            34  C8x C    28.0475  -13.3110
            35  N4y N    28.8705  -12.1785
            36  N5x N    28.0477  -11.0458
            37  C1a C    30.2400  -12.1787
            38  C6a C    30.8000  -16.0300
            39  C2b C    32.0124  -16.7300
            40  O6a O    29.5876  -16.7300
            41  O6a O    30.8000  -14.6300
            42  C2b C    33.2079  -16.0396
            43  C6a C    34.3953  -16.7251
            44  O6a O    35.5865  -16.0371
            45  O6a O    34.3955  -18.1298
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     4   9 2
            10    3  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
            18   13  17 1
            19   16  18 1
            20   14  19 1
            21    1  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   21  25 1
            28   23  26 1
            29    9  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   32  33 1
            37   29  34 2
            38   34  35 1
            39   35  36 1
            40   30  36 2
            41   35  37 1
            42   38  39 1
            43   38  40 1
            44   38  41 2
            45   39  42 2
            46   42  43 1
            47   43  44 1
            48   43  45 2
///
ENTRY       D12354                      Drug
NAME        Pralsetinib hydrate (JAN)
FORMULA     C27H32FN9O2. H2O
EXACT_MASS  551.2769
MOL_WEIGHT  551.6158
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      ATC code: L01EX23
            Chemical structure group: DG03223
            Product (DG03223): D11712<US>
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      RET* [HSA_VAR:5979v1] [HSA:5979] [KO:K05126]
INTERACTION  
DBLINKS     CAS: 2548068-68-2
ATOM        40
            1   C8y C    25.8960  -15.6352
            2   N5x N    25.8960  -14.2392
            3   C8x C    24.7094  -13.5412
            4   C8y C    23.4530  -14.2392
            5   C8x C    23.4530  -15.6352
            6   C8x C    24.7094  -16.3332
            7   N4y N    27.0826  -16.3332
            8   C8x C    27.0826  -17.7292
            9   C8y C    28.3390  -18.2178
            10  C8x C    29.2464  -17.1010
            11  N5x N    28.4088  -15.9842
            12  X   F    28.7578  -19.5440
            13  C1c C    22.2664  -13.5412
            14  N1b N    21.0798  -14.2392
            15  C1a C    22.2664  -12.0754
            16  C5a C    19.8932  -13.5412
            17  C1z C    18.7066  -14.2392
            18  O5a O    19.8932  -12.0754
            19  C1x C    17.5200  -13.5412
            20  C1x C    16.2636  -14.2392
            21  C1y C    16.2636  -15.6352
            22  C1x C    17.4502  -16.3332
            23  C1x C    18.7066  -15.6352
            24  O2a O    18.7066  -12.7734
            25  C1a C    17.5200  -12.0754
            26  C8y C    15.0770  -16.3332
            27  N5x N    13.8206  -15.6352
            28  C8y C    12.5642  -16.3332
            29  C8x C    12.5642  -17.7292
            30  C8y C    13.7508  -18.4272
            31  N5x N    15.0770  -17.7292
            32  C1a C    13.7508  -19.8232
            33  N1b N    11.3776  -15.6352
            34  C8y C    10.1910  -16.3332
            35  N5x N     8.8648  -15.9144
            36  N4x N     8.0272  -17.0312
            37  C8y C     8.8648  -18.1480
            38  C8x C    10.1910  -17.7292
            39  C1a C     8.4460  -19.4044
            40  O0  O    21.8400  -19.8100
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    9  12 1
            14    4  13 1
            15   13  14 1
            16   13  15 1 #Up
            17   14  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   17  23 1
            26   17  24 1 #Down
            27   24  25 1
            28   21  26 1 #Down
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   30  32 1
            36   28  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 1
            41   37  38 2
            42   34  38 1
            43   37  39 1
///
ENTRY       D12355                      Drug
NAME        Sivopixant (JAN/INN)
FORMULA     C25H22ClN5O5
EXACT_MASS  507.1309
MOL_WEIGHT  507.9257
EFFICACY    Analgesic, P2X3 receptor antagonist
TARGET      P2RX3 [HSA:5024] [KO:K05217]
DBLINKS     CAS: 2414285-40-6
ATOM        36
            1   C8y C    15.1200  -14.8400
            2   C8x C    15.1200  -16.2400
            3   C8x C    16.3324  -16.9400
            4   C8y C    17.5449  -16.2400
            5   C8x C    17.5449  -14.8400
            6   C8x C    16.3324  -14.1400
            7   N2b N    18.7760  -16.9510
            8   C8y C    19.9812  -16.2553
            9   N4y N    21.1635  -16.9381
            10  C8y C    22.3760  -16.2383
            11  N4y N    22.3762  -14.8383
            12  C8y C    21.1938  -14.1555
            13  N4x N    19.9813  -14.8553
            14  C1b C    23.6056  -14.1284
            15  C1c C    24.8113  -14.8245
            16  C6a C    25.9935  -14.1419
            17  O6a O    27.1874  -14.8314
            18  O6a O    25.9936  -12.7402
            19  C1a C    24.8116  -16.2396
            20  O5x O    21.1938  -12.7401
            21  O5x O    23.6070  -16.9493
            22  C1b C    21.1634  -18.3398
            23  C8y C    22.3582  -19.0299
            24  C8x C    22.3582  -20.4397
            25  C8x C    23.5707  -21.1397
            26  C8y C    24.7831  -20.4397
            27  C8x C    24.7831  -19.0299
            28  C8x C    23.5707  -18.3299
            29  X   Cl   25.9933  -21.1385
            30  O2a O    13.9076  -14.1400
            31  C8y C    12.7121  -14.8304
            32  N5x N    11.5247  -14.1449
            33  C8x C    10.3123  -14.8450
            34  C8x C    10.3124  -16.2450
            35  C8x C    11.4997  -16.9304
            36  C8x C    12.7121  -16.2304
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   15  19 1 #Up
            21   12  20 2
            22   10  21 2
            23    9  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32    1  30 1
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   34  35 1
            38   35  36 2
            39   31  36 1
///
ENTRY       D12356                      Drug
NAME        Zilucoplan sodium (JAN)
FORMULA     C172H274N24O55. 4Na
EXACT_MASS  3647.8972
MOL_WEIGHT  3650.1028
REMARK      Chemical structure group: DG03224
EFFICACY    Autoimmune disease treatment, Complement C5 inhibitor
TARGET      C5 [HSA:727] [KO:K03994]
///
ENTRY       D12357                      Drug
NAME        Zilucoplan (USAN/INN)
FORMULA     C172H278N24O55
EXACT_MASS  3559.9694
MOL_WEIGHT  3562.1755
REMARK      Chemical structure group: DG03224
EFFICACY    Autoimmune disease treatment, Complement C5 inhibitor
COMMENT     Treatment of paroxysmal nocturnal hemoglobinuria
TARGET      C5 [HSA:727] [KO:K03994]
DBLINKS     CAS: 1841136-73-9
///
ENTRY       D12358                      Drug
NAME        Insulin icodec (USAN/INN);
            Insulin icodec (genetical recombination) (JAN)
FORMULA     C280H435N71O87S6
EXACT_MASS  6376.0121
MOL_WEIGHT  6380.2634
SEQUENCE    (A chain)
            GIVEQCCTSI CSLEQLENYC N
            (B chain)
            FVNQHLCGSH LVEALHLVCG ERGFHYTPK
            (Disulfide bridge: A6-A11, A7-B7, A20-B19)
  TYPE      Peptide
CLASS       Antidiabetic agent
             DG01636  Insulin preparation
              DG01797  Insulin analog, long-acting
EFFICACY    Antidiabetic, Insulin receptor agonist
COMMENT     Insulin analog
TARGET      INSR (CD220) [HSA:3643] [KO:K04527]
INTERACTION  
DBLINKS     CAS: 1188379-43-2
///
ENTRY       D12359                      Drug
NAME        Datopotamab deruxtecan (INN);
            Datopotamab deruxtecan (genetical recombination) (JAN)
FORMULA     C6464H9984N1708O2016S44. (C52H57FN9O13)n
EFFICACY    Antineoplastic, Anti-TROP2 antibody, Topoisomerase I inhibitor
COMMENT     Antibody-drug conjugate
TARGET      TACSTD2 (TROP2) [HSA:4070] [KO:K17288]
            TOP1 [HSA:7150] [KO:K03163]
DBLINKS     CAS: 2238831-60-0
///
ENTRY       D12360                      Drug
NAME        Datopotamab (INN)
FORMULA     C6464H9984N1708O2016S44
EXACT_MASS  145199.8945
MOL_WEIGHT  145289.5318
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT TAGMQWVRQA PGQGLEWMGW INTHSGVPKY
            AEDFKGRVTI SADTSTSTAY LQLSSLKSED TAVYYCARSG FGSSYWYFDV WGQGTLVTVS
            SASTKGPSVF PLAPSSKSTS GGTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTQ TYICNVNHKP SNTKVDKRVE PKSCDKTHTC PPCPAPELLG
            GPSVFLFPPK PKDTLMISRT PEVTCVVVDV SHEDPEVKFN WYVDGVEVHN AKTKPREEQY
            NSTYRVVSVL TVLHQDWLNG KEYKCKVSNK ALPAPIEKTI SKAKGQPREP QVYTLPPSRE
            EMTKNQVSLT CLVKGFYPSD IAVEWESNGQ PENNYKTTPP VLDSDGSFFL YSKLTVDKSR
            WQQGNVFSCS VMHEALHNHY TQKSLSLSPG K
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQDVS TAVAWYQQKP GKAPKLLIYS ASYRYTGVPS
            RFSGSGSGTD FTLTISSLQP EDFAVYYCQQ HYITPLTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide birdge: H22-H96, H148-H204, H224-L214, H230-H'230, H233-H'233, H265-H325, H371-H429, H'22-H'96, H'148-H'204, H'224-L'214, H'265-H'325, H'371-H'429, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      TACSTD2 (TROP2) [HSA:4070] [KO:K17288]
DBLINKS     CAS: 2267989-53-5
///
ENTRY       D12361                      Drug
NAME        Deulinoleate ethyl (USAN)
FORMULA     C20H36O2
EXACT_MASS  310.2841
MOL_WEIGHT  308.4986
EFFICACY    Lipid peroxidation inhibitor
COMMENT     Treatment of neurological genetic disorders
DBLINKS     CAS: 1404475-07-5
ATOM        22
            1   C1b C    26.0261  -17.0009
            2   C1b C    27.2854  -16.3013
            3   C1b C    28.4748  -17.0009
            4   C1b C    29.6641  -16.3013
            5   C1a C    30.9235  -17.0009
            6   C2b C    24.8367  -16.3013
            7   C2b C    20.9888  -16.3013
            8   C1b C    22.2481  -17.0009
            9   C2b C    23.4375  -16.3013
            10  C1a C     6.2966  -17.0009
            11  C1b C     7.4860  -16.3013
            12  O7a O     8.7453  -17.0009
            13  C7a C     9.9347  -16.3013
            14  C1b C    11.1241  -17.0009
            15  C1b C    12.3834  -16.3013
            16  C1b C    13.5727  -17.0009
            17  C1b C    14.7621  -16.3013
            18  C1b C    15.9515  -17.0009
            19  C1b C    17.2108  -16.3013
            20  C1b C    18.4002  -17.0009
            21  C2b C    19.5895  -16.3013
            22  O6a O     9.9347  -14.9020
BOND        21
            1     2   3 1
            2    12  13 1
            3    13  14 1
            4     7   8 1
            5    14  15 1
            6     3   4 1
            7    15  16 1
            8     8   9 1
            9    16  17 1
            10    1   2 1
            11   17  18 1
            12    4   5 1
            13   18  19 1
            14   10  11 1
            15   19  20 1
            16    6   1 1
            17   20  21 1
            18   11  12 1
            19   13  22 2
            20   21   7 2
            21    9   6 2
///
ENTRY       D12362                      Drug
NAME        Etavopivat (USAN/INN)
FORMULA     C22H23N3O6S
EXACT_MASS  457.1308
MOL_WEIGHT  457.4995
EFFICACY    Anti-anemic, Pyruvate kinase-R activator
COMMENT     Treatment of sickle cell disease
TARGET      PKLR [HSA:5313] [KO:K12406]
DBLINKS     CAS: 2245053-57-8
ATOM        32
            1   S4a S    18.3400  -10.1500
            2   C8y C    19.5300  -10.8500
            3   N1y N    17.1500  -10.8500
            4   C1x C    15.8900  -10.2900
            5   C2y C    14.9100  -11.3400
            6   C2y C    15.6100  -12.5300
            7   C1x C    17.0100  -12.2500
            8   C1x C    13.5800  -11.6200
            9   N1y N    13.4400  -12.9500
            10  C1x C    14.7000  -13.5100
            11  C1c C    11.0600  -12.9500
            12  C5a C    12.2500  -13.6500
            13  O5a O    12.2500  -15.0500
            14  C1b C     9.8700  -13.6500
            15  O1a O     8.6800  -12.9500
            16  C8y C    11.0600  -11.5500
            17  C8x C     9.8700   -9.4500
            18  C8x C     9.8700  -10.8500
            19  C8x C    12.3200  -10.8500
            20  C8x C    12.3200   -9.4500
            21  C8x C    11.0600   -8.7500
            22  C8x C    19.5300  -12.2500
            23  C8y C    20.7200  -12.9500
            24  C8y C    21.9800  -12.2500
            25  N5x N    21.9800  -10.8500
            26  C8x C    20.7200  -10.1500
            27  O2x O    20.6969  -14.3498
            28  C1x C    21.8976  -15.0697
            29  C1x C    23.1576  -14.3697
            30  O2x O    23.1807  -12.9699
            31  O3c O    17.6400   -8.9376
            32  O3c O    19.0400   -8.9376
BOND        36
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     3   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    6  10 1
            12   11  12 1
            13   12   9 1
            14   12  13 2
            15   11  14 1 #Down
            16   14  15 1
            17   11  16 1
            18   17  18 2
            19   18  16 1
            20   16  19 2
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24    2  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29    2  26 1
            30   23  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   24  30 1
            35    1  31 2
            36    1  32 2
///
ENTRY       D12363                      Drug
NAME        Taletrectinib (USAN/INN)
FORMULA     C23H24FN5O
EXACT_MASS  405.1965
MOL_WEIGHT  405.468
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03226
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      ROS1 [HSA:6098] [KO:K05088]
            NTRK [HSA:4914 4915 4916] [KO:K03176 K04360 K05101]
INTERACTION  
DBLINKS     CAS: 1505514-27-1
ATOM        30
            1   C8x C    14.4900  -12.8100
            2   C8y C    14.4900  -14.2100
            3   N5x N    15.7024  -14.9100
            4   N4y N    16.9149  -14.2100
            5   C8y C    16.9149  -12.8100
            6   C8x C    15.7024  -12.1100
            7   C8y C    18.2464  -14.6426
            8   C8x C    19.0693  -13.5100
            9   N5x N    18.2464  -12.3774
            10  C8y C    18.6775  -15.9694
            11  C8x C    17.7511  -16.9985
            12  C8x C    18.1838  -18.3299
            13  C8y C    19.5533  -18.6209
            14  C8x C    20.4797  -17.5918
            15  C8x C    20.0470  -16.2603
            16  O2a O    19.9834  -19.9446
            17  C1b C    21.3218  -20.2293
            18  C1c C    21.7570  -21.5695
            19  C1a C    23.1368  -21.8632
            20  N1a N    20.8305  -22.5980
            21  N1b N    13.2776  -14.9100
            22  C1c C    12.0821  -14.2196
            23  C8y C    10.8947  -14.9051
            24  C1a C    12.0820  -12.8103
            25  C8x C     9.7035  -14.2171
            26  C8y C     8.4910  -14.9169
            27  C8x C     8.4908  -16.3169
            28  C8x C     9.6820  -17.0049
            29  C8x C    10.8945  -16.3051
            30  X   F     7.2599  -14.2059
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1 #Up
            23    2  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   26  30 1
///
ENTRY       D12364                      Drug
NAME        Taletrectinib adipate (USAN)
FORMULA     C23H24FN5O. C6H10O4
EXACT_MASS  551.2544
MOL_WEIGHT  551.6092
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03226
EFFICACY    Antineoplastic, Tyrosine kinase inhibitor
TARGET      ROS1 [HSA:6098] [KO:K05088]
            NTRK [HSA:4914 4915 4916] [KO:K03176 K04360 K05101]
INTERACTION  
DBLINKS     CAS: 1505515-69-4
ATOM        40
            1   C8x C    17.9152  -11.4069
            2   C8y C    17.9152  -12.8065
            3   N5x N    19.1048  -13.5064
            4   N4y N    20.2945  -12.8065
            5   C8y C    20.2945  -11.4069
            6   C8x C    19.1048  -10.7071
            7   C8y C    21.6242  -13.2264
            8   C8x C    22.4639  -12.1067
            9   N5x N    21.6242  -10.9171
            10  C8y C    22.1140  -14.5561
            11  C8x C    21.1343  -15.6058
            12  C8x C    21.6242  -16.9354
            13  C8y C    22.9538  -17.2154
            14  C8x C    23.8636  -16.1656
            15  C8x C    23.4437  -14.8360
            16  O2a O    23.3737  -18.5450
            17  C1b C    24.7733  -18.8249
            18  C1c C    25.1932  -20.1546
            19  C1a C    26.5928  -20.4345
            20  N1a N    24.2135  -21.2043
            21  N1b N    16.6555  -13.5064
            22  C1c C    15.4658  -12.8065
            23  C8y C    14.2762  -13.5064
            24  C1a C    15.4658  -11.4069
            25  C8x C    13.0865  -12.8065
            26  C8y C    11.8968  -13.5064
            27  C8x C    11.8968  -14.9060
            28  C8x C    13.0865  -15.6058
            29  C8x C    14.2762  -14.9060
            30  X   F    10.6371  -12.8065
            31  O6a O    27.5800  -14.7000
            32  C6a C    28.7924  -15.4000
            33  C1b C    29.9879  -14.7096
            34  O6a O    28.7925  -16.7998
            35  C1b C    31.1753  -15.3951
            36  C1b C    32.3665  -14.7071
            37  C1b C    33.5560  -15.3938
            38  C6a C    34.7461  -14.7065
            39  O6a O    35.9362  -15.3935
            40  O6a O    34.7461  -13.3002
BOND        42
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 2
            11    7  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1 #Up
            23    2  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   23  29 1
            33   26  30 1
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   38  40 2
///
ENTRY       D12365                      Drug
NAME        Belzupacap sarotalocan (USAN/INN)
EFFICACY    Antineoplastic
TARGET      Human papillomavirus major capsid protein L1 [KO:K19260]
            Human papillomavirus minor capsid protein L2 [KO:K21808]
DBLINKS     CAS: 2390462-37-8
///
ENTRY       D12366                      Drug
NAME        Crinecerfont (USAN)
FORMULA     C27H28ClFN2OS
EXACT_MASS  482.1595
MOL_WEIGHT  483.0404
EFFICACY    Corticotropin releasing hormone receptor 1 antagonist
COMMENT     Treatment of congenital adrenal hyperplasia
TARGET      CRHR1 [HSA:1394] [KO:K04578]
DBLINKS     CAS: 752253-39-7
ATOM        33
            1   C8y C    21.5933  -16.2637
            2   C8x C    21.5933  -17.6658
            3   C8y C    22.7851  -18.3668
            4   C8y C    24.0470  -17.6658
            5   C8x C    24.0470  -16.2637
            6   C8y C    22.7851  -15.5626
            7   O2a O    25.2388  -18.3668
            8   C1a C    26.4305  -17.6658
            9   C1a C    22.7851  -19.7689
            10  X   Cl   22.7851  -14.1605
            11  C8y C    20.4015  -15.5626
            12  C8y C    19.9108  -14.2306
            13  S2x S    18.5087  -14.2306
            14  C8y C    18.0881  -15.5626
            15  N5x N    19.2799  -16.4039
            16  C1c C    15.7045  -15.5626
            17  N1c N    16.8963  -16.2637
            18  C1b C    16.8963  -17.6658
            19  C1a C    20.6820  -13.1090
            20  C3b C    18.0881  -18.3668
            21  C3a C    19.3500  -19.0679
            22  C8y C    14.5127  -16.2637
            23  C1b C    15.7045  -14.1605
            24  C1y C    14.5127  -13.4595
            25  C8x C    13.3210  -15.5626
            26  C8y C    12.0591  -16.2637
            27  C8y C    12.0591  -17.6658
            28  C8x C    13.2508  -18.3668
            29  C8x C    14.5127  -17.6658
            30  X   F    10.8673  -15.5626
            31  C1a C    10.8673  -18.3668
            32  C1x C    13.1106  -13.4595
            33  C1x C    13.8117  -12.2677
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     3   9 1
            10    6  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   16  17 1
            18   17  14 1
            19   17  18 1
            20   12  19 1
            21   18  20 1
            22   20  21 3
            23   16  22 1
            24   16  23 1 #Down
            25   23  24 1
            26   22  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   22  29 1
            32   26  30 1
            33   27  31 1
            34   32  24 1
            35   24  33 1
            36   33  32 1
///
ENTRY       D12367                      Drug
NAME        Domvanalimab (USAN/INN)
FORMULA     C6422H9938N1712O2001S48
EXACT_MASS  144593.5114
MOL_WEIGHT  144683.0129
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS NFGMHWVRQA PGKGLEWVAF ISSGSSSIYY
            ADTVKGRFTI SRDNAKNSLY LQMNSLRAED TAVYYCARMR LDYYAMDYWG QGTMVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPEAAGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASKSIS KYLAWYQQKP GKAPKLLIYS GSTLQSGVPS
            RFSGSGSGTD 	FTLTISSLQP EDFATYYCQQ HNEYPWTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide birdge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Antineoplastic
             DG02938  Immune checkpoint inhibitor
EFFICACY    Antineoplastic, Immune checkpoint inhibitor, Anti-TIGIT antibody
COMMENT     Monoclonal antibody
TARGET      TIGIT [HSA:201633] [KO:K16350]
DBLINKS     CAS: 2368219-35-4
///
ENTRY       D12368                      Drug
NAME        Epcoritamab (USAN/INN);
            Epcoritamab (genetical recombination) (JAN)
FORMULA     C6471H9999N1735O2007S44
EXACT_MASS  145533.1407
MOL_WEIGHT  145622.9121
SEQUENCE    (A chain)
            EVKLVESGGG LVQPGGSLRL SCAASGFTFN TYAMNWVRQA PGKGLEWVAR IRSKYNNYAT
            YYADSVKDRF TISRDDSKSS LYLQMNNLKT EDTAMYYCVR HGNFGNSYVS WFAYWGQGTL
            VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA
            VLQSSGLYSL SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KRVEPKSCDK THTCPPCPAP
            EFEGGPSVFL FPPKPKDTLM ISRTPEVTCV VVAVSHEDPE VKFNWYVDGV EVHNAKTKPR
            EEQYNSTYRV VSVLTVLHQD WLNGKEYKCK VSNKALPAPI EKTISKAKGQ PREPQVYTLP
            PSREEMTKNQ VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFLLYSKLTV
            DKSRWQQGNV FSCSVMHEAL HNHYTQKSLS LSPG
            (B chain)
            EVQLVESGGG LVQPDRSLRL SCAASGFTFH DYAMHWVRQA PGKGLEWVST ISWNSGTIGY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TALYYCAKDI QYGNYYYGMD VWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKRV EPKSCDKTHT CPPCPAPEFE
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVA VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            EEMTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSRLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP G
            (C chain)
            QAVVTQEPSF SVSPGGTVTL TCRSSTGAVT TSNYANWVQQ TPGQAFRGLI GGTNKRAPGV
            PARFSGSLIG DKAALTITGA QADDESIYFC ALWYSNLWVF GGGTKLTVLG QPKAAPSVTL
            FPPSSEELQA NKATLVCLIS DFYPGAVTVA WKADSSPVKA GVETTTPSKQ SNNKYAASSY
            LSLTPEQWKS HRSYSCQVTH EGSTVEKTVA PTECS
            (D chain)
            EIVLTQSPAT LSLSPGERAT LSCRASQSVS SYLAWYQQKP GQAPRLLIYD ASNRATGIPA
            RFSGSGSGTD FTLTISSLEP EDFAVYYCQQ RSNWPITFGQ GTRLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: A22-A98, A152-A208, A228-C214, A234-B231, A237-B234, A269-A329, A375-A433, B22-B96, B149-B205, B225-D214, B266-B326, B372-B430, C22-C90, C137-C196, D23-D88, D134-D194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
TARGET      CD3E [HSA:916] [KO:K06451]
            CD20 [HSA:931] [KO:K06466]
DBLINKS     CAS: 2134641-34-0
///
ENTRY       D12369                      Drug
NAME        Etrumadenant (USAN/INN)
FORMULA     C23H22N8O
EXACT_MASS  426.1917
MOL_WEIGHT  426.4738
EFFICACY    Antineoplastic, Adenosine A2 receptor antagonist
TARGET      ADORA2 [HSA:135 136] [KO:K04266 K04267]
DBLINKS     CAS: 2239273-34-6
ATOM        32
            1   N5x N    17.7800  -17.0100
            2   C8y C    17.7800  -15.6100
            3   C8x C    16.5200  -14.9100
            4   C8y C    15.3300  -15.6100
            5   N5x N    15.3300  -17.0100
            6   C8y C    16.5200  -17.7100
            7   C8y C    14.1400  -14.9100
            8   C8x C    14.1400  -13.5100
            9   C8x C    12.8800  -12.8100
            10  C8x C    11.6900  -13.5100
            11  C8y C    11.6900  -14.9100
            12  C8y C    12.8800  -15.6100
            13  C1a C    12.8800  -17.0100
            14  C3b C    10.4300  -15.6100
            15  N3a N     9.2400  -16.3100
            16  N1a N    16.5200  -19.1100
            17  C8y C    18.9700  -14.9100
            18  C8x C    20.2300  -15.4700
            19  N4y N    21.1400  -14.4200
            20  N5x N    20.4400  -13.2300
            21  N5x N    19.1100  -13.5100
            22  C1b C    22.6100  -14.5600
            23  C8y C    23.1700  -15.9600
            24  C8x C    22.4700  -17.0800
            25  C8x C    23.1700  -18.3400
            26  C8x C    24.5700  -18.3400
            27  C8y C    25.2700  -17.1500
            28  N5x N    24.5700  -15.8900
            29  C1d C    26.6700  -17.1500
            30  O1a O    28.0700  -17.1500
            31  C1a C    26.6700  -18.5500
            32  C1a C    26.6700  -15.7500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   12  13 1
            15   11  14 1
            16   14  15 3
            17    6  16 1
            18    2  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   19  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   27  29 1
            33   29  30 1
            34   29  31 1
            35   29  32 1
///
ENTRY       D12370                      Drug
NAME        Lutikizumab (INN)
FORMULA     C6454H9900N1694O2017S42
EXACT_MASS  144751.2449
MOL_WEIGHT  144840.5334
SEQUENCE    (Heavy chain)
            EVQLQESGPG LVKPSETLSL TCAVTGYSIT SGYSWHWIRQ FPGNGLEWMG YIHSSGSTNY
            NPSLKSRISI SRDTSKNQFF LKLSSVTAAD TAVYYCAGYD DYFEYWGQGT TVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PEAAGGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASQNVG FNVAWYQQKP GKSPKALIYS ASYRYSGVPS
            RFSGSGSGTD FTLTISSLQP EDFAEYFCQQ YNWYPFTFGQ GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Anti-interleukin 1alpha/ beta antibody
COMMENT     Monoclonal antibody
            Treatment of osteoarthritis
TARGET      IL1 [HSA:3552 3553] [KO:K04383 K04519]
DBLINKS     CAS: 1791411-57-8
///
ENTRY       D12371                      Drug
NAME        Nemvaleukin alfa (USAN/INN)
FORMULA     C1501H2378N420O461S23
EXACT_MASS  34398.9123
MOL_WEIGHT  34420.9744
SEQUENCE    SKNFHLRPRD LISNINVIVL ELKGSETTFM CEYADETATI VEFLNRWITF SQSIISTLTG
            GSSSTKKTQL QLEHLLLDLQ MILNGINNYK NPKLTRMLTF KFYMPKKATE LKHLQCLEEE
            LKPLEEVLNL AQGSGGGSEL CDDDPPEIPH ATFKAMAYKE GTMLNCECKR GFRRIKSGSL
            YMLCTGNSSH SSWDNQCQCT SSATRNTTKQ VTPQPEEQKE RKTTEMQSPM QPVDQASLPG
            HCREPPPWEN EATERIYHFV VGQMVYYQCV QGYRALHRGP AESVCKMTHG KTRWTQPQLI
            CTG
            (Disulfide bridge: 31-116, 141-285, 184-242, 269-301)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunostimulant, Biological response modifier
COMMENT     Treatment of metastatic solid malignancies
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
DBLINKS     CAS: 2315268-27-8
///
ENTRY       D12372                      Drug
NAME        Ninerafaxstat (USAN/INN)
FORMULA     C22H29N3O5
EXACT_MASS  415.2107
MOL_WEIGHT  415.4828
EFFICACY    Fatty acid oxidation inhibitor
COMMENT     Treatment of ischemic cardiovascular disease
DBLINKS     CAS: 2254741-41-6
ATOM        30
            1   N5x N     7.4900   -7.6300
            2   C8x C     7.4900   -6.2300
            3   C8x C     8.6800   -5.5300
            4   C8x C     9.9400   -6.2300
            5   C8y C     9.9400   -7.6300
            6   C8x C     8.6800   -8.3300
            7   C7a C    11.1300   -8.3300
            8   O7a O    12.3200   -7.6300
            9   O6a O    11.1300   -9.7300
            10  C1b C    13.5100   -8.3300
            11  C1b C    14.7000   -7.6300
            12  N1y N    15.8900   -8.3300
            13  C1x C    17.0800   -7.6300
            14  C1x C    18.3400   -8.3300
            15  N1y N    18.3400   -9.7300
            16  C1x C    17.1500  -10.4300
            17  C1x C    15.8900   -9.7300
            18  C1b C    19.5300  -10.4300
            19  C8y C    20.7200   -9.7300
            20  C8x C    20.7200   -8.3300
            21  C8x C    21.9800   -7.6300
            22  C8y C    23.1700   -8.3300
            23  C8y C    23.1700   -9.7300
            24  C8y C    21.9800  -10.4300
            25  O2a O    21.9800  -11.8300
            26  O2a O    24.3600  -10.4300
            27  C1a C    25.5500   -9.7300
            28  O2a O    24.3600   -7.6300
            29  C1a C    25.5500   -8.3300
            30  C1a C    23.1700  -12.5300
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   24  25 1
            28   23  26 1
            29   26  27 1
            30   22  28 1
            31   28  29 1
            32   25  30 1
///
ENTRY       D12373                      Drug
NAME        Quemliclustat (USAN/INN)
FORMULA     C20H24ClFN4O9P2
EXACT_MASS  580.0691
MOL_WEIGHT  580.8249
EFFICACY    Antineoplastic
TARGET      NT5E (CD73) [HSA:4907] [KO:K19970]
DBLINKS     CAS: 2105904-82-1
ATOM        37
            1   C1y C    16.1786  -16.5988
            2   C1y C    17.5794  -16.5988
            3   C1y C    17.9996  -15.2681
            4   O2x O    16.8790  -14.4977
            5   C1y C    15.7584  -15.2681
            6   N5x N    20.3808  -16.6689
            7   C8y C    20.3808  -15.2681
            8   N4y N    19.1902  -14.5678
            9   C1b C    14.5678  -14.5678
            10  O2b O    13.3071  -15.2681
            11  O1a O    15.3382  -17.7194
            12  C8y C    21.5715  -17.3692
            13  C8x C    22.7621  -16.6689
            14  C8y C    22.7621  -15.2681
            15  C8y C    21.5715  -14.5678
            16  C8x C    19.6104  -13.2370
            17  N5x N    21.1513  -13.2370
            18  X   Cl   21.5715  -18.7700
            19  N1b N    24.0228  -14.5678
            20  C1c C    25.2107  -15.2800
            21  C8y C    26.4347  -14.6000
            22  C1a C    25.1878  -16.6599
            23  C8x C    27.6674  -15.3387
            24  C8x C    28.8910  -14.6585
            25  C8x C    28.9138  -13.2587
            26  C8x C    27.6811  -12.5200
            27  C8y C    26.4574  -13.2002
            28  X   F    25.2716  -12.4899
            29  O1a O    18.3994  -17.7178
            30  P1b P    12.0976  -14.5430
            31  C1b C    10.8762  -15.2216
            32  O1c O    12.1205  -13.1600
            33  P1b P     9.6421  -14.4822
            34  O1c O     8.4290  -15.1568
            35  O1c O     9.6647  -13.0900
            36  O1c O    12.0976  -15.9430
            37  O1c O     9.6421  -15.8822
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 1
            8     3   8 1 #Up
            9     5   9 1 #Up
            10    9  10 1
            11    1  11 1 #Down
            12    6  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    7  15 2
            17    8  16 1
            18   15  17 1
            19   16  17 2
            20   12  18 1
            21   14  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1 #Down
            25   21  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   21  27 1
            31   27  28 1
            32    2  29 1 #Down
            33   10  30 1
            34   30  31 1
            35   30  32 2
            36   31  33 1
            37   33  34 1
            38   33  35 2
            39   30  36 1
            40   33  37 1
///
ENTRY       D12374                      Drug
NAME        Sibeprenlimab (INN)
FORMULA     C6488H10002N1744O2013S52
EXACT_MASS  146217.9378
MOL_WEIGHT  146308.6945
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT DYTIHWVRQA TGQGLEWMGW IYPLRGSINY
            AQKFQGRVTM TADKSISTVY MELSSLRSED TAVYFCARHG AYYSNAFDYW GQGTLVTVSS
            ASTKGPSVFP LAPCSRSTSE STAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSNFGTQT YTCNVDHKPS NTKVDKTVER KCCVECPPCP APPVAGPSVF
            LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVQFNWYVDG VEVHNAKTKP REEQFNSTFR
            VVSVLTVVHQ DWLNGKEYKC KVSNKGLPAP IEKTISKTKG QPREPQVYTL PPSREEMTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPMLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            EIVMTQSPAT LSVSPGERAT LSCRASESVD NDGIRFLHWY QQKPGQAPRL LIYRASTRAT
            GIPARFSGSG SRTEFTLTIS SLQSEDFAVY YCQQSNKDPY TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H96, H134-L218, H147-H203, H222-H'222, H223-H'223, H226-H'226, H229-H'229, H260-H320, H366-H424, H'22-H'96, H'134-L'218, H'147-H'203, H'260-H'320, H'366-H'424, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     Monoclonal antibody
            Treatment of IgA nephropathy (IgAN)
TARGET      TNFSF13 (APRIL, CD256) [HSA:8741] [KO:K05475]
DBLINKS     CAS: 2382896-07-1
///
ENTRY       D12375                      Drug
NAME        Tozorakimab (USAN/INN)
FORMULA     C6414H9956N1708O2006S50
EXACT_MASS  144603.5587
MOL_WEIGHT  144693.1704
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVSG ISAIDQSTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCARQK FMQLWGGGLR YPFGYWGQGT
            MVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP
            AVLQSSGLYS LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKRVEPKSCD KTHTCPPCPA
            PELLGGPSVF LFPPKPKDTL MISRTPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP
            REEQYNSTYR VVSVLTVLHQ DWLNGKEYKC KVSNKALPAP IEKTISKAKG QPREPQVYTL
            PPSREEMTKN QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT
            VDKSRWQQGN VFSCSVMHEA LHNHYTQKSL SLSPGK
            (Light chain)
            SYVLTQPPSV SVSPGQTASI TCSGEGMGDK YAAWYQQKPG QSPVLVIYRD TKRPSGIPER
            FSGSNSGNTA TLTISGTQAM DEADYYCGVI QDNTGVFGGG TKLTVLGQPK AAPSVTLFPP
            SSEELQANKA TLVCLISDFY PGAVTVAWKA DSSPVKAGVE TTTPSKQSNN KYAASSYLSL
            TPEQWKSHRS YSCQVTHEGS TVEKTVAPTE CS
            (Disulfide bridge: H22-H96, H153-H209, H229-L211, H235-H'235, H238-H'238, H270-H330, H376-H434, H'22-H'96, H'153-H'209, H'229-L'211, H'270-H'330, H'376-H'434, L22-L87, L134-L193, L'22-L'87, L'134-L'193)
  TYPE      Peptide
CLASS       Immunological agent
             DG02019  Interleukin inhibitor
EFFICACY    Anti-inflammatory, Anti-interleukin 33 antibody
COMMENT     Monoclonal antibody
            Treatment of COPD, asthma, atopic dermatitis, diabetic kidney disease
TARGET      IL33 [HSA:90865] [KO:K12967]
DBLINKS     CAS: 2376858-66-9
///
ENTRY       D12376                      Drug
NAME        Udifitimod (USAN)
FORMULA     C25H33NO2
EXACT_MASS  379.2511
MOL_WEIGHT  379.535
REMARK      Chemical structure group: DG03227
EFFICACY    Autoimmune disease treatment, Sphingosine 1-phosphate receptor modulator
COMMENT     Autoimmune disorders including atopic dermatitis, inflammatory bowel disease, rheumatoid arthritis, multiple sclerosis
TARGET      S1PR1 [HSA:1901] [KO:K04288]
DBLINKS     CAS: 1883345-06-9
ATOM        28
            1   C8x C    16.1159  -15.6333
            2   C8y C    16.1159  -17.0425
            3   C8x C    17.3137  -17.7471
            4   C8y C    18.5820  -17.0425
            5   C8y C    18.5820  -15.6333
            6   C8x C    17.3137  -14.9286
            7   C1x C    19.7799  -17.7471
            8   C1x C    20.9777  -17.0425
            9   C1y C    20.9777  -15.6333
            10  C1x C    19.7799  -14.9286
            11  C1b C    22.1756  -14.9286
            12  C1y C    14.9180  -17.7471
            13  C1x C    13.7202  -16.9720
            14  C1z C    12.6633  -17.8176
            15  C1x C    13.0860  -19.0859
            16  C1x C    14.4953  -19.0859
            17  N1a N    12.3109  -16.4788
            18  C1b C    23.3734  -15.6333
            19  C8y C    24.5713  -14.9286
            20  C8x C    25.7691  -15.6333
            21  C8x C    27.0374  -14.9286
            22  C8x C    27.0374  -13.5194
            23  C8x C    25.7691  -12.8148
            24  C8y C    24.5713  -13.5194
            25  O2a O    23.3734  -12.8148
            26  C1a C    22.1756  -13.5194
            27  O1a O    10.2676  -17.8176
            28  C1b C    11.4654  -18.5222
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Down
            13   12   2 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   14  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   27  28 1
            31   14  28 1 #Down
///
ENTRY       D12377                      Drug
NAME        Udifitimod hydrochloride (USAN)
FORMULA     C25H33NO2. HCl
EXACT_MASS  415.2278
MOL_WEIGHT  415.996
REMARK      Chemical structure group: DG03227
EFFICACY    Autoimmune disease treatment, Sphingosine 1-phosphate receptor modulator
COMMENT     Autoimmune disorders including atopic dermatitis, inflammatory bowel disease, rheumatoid arthritis, multiple sclerosis
TARGET      S1PR1 [HSA:1901] [KO:K04288]
DBLINKS     CAS: 2552370-62-2
ATOM        29
            1   C8x C    16.1072  -15.6191
            2   C8y C    16.1072  -17.0137
            3   C8x C    17.2926  -17.7807
            4   C8y C    18.5477  -17.0137
            5   C8y C    18.5477  -15.6191
            6   C8x C    17.2926  -14.9219
            7   C1x C    19.8028  -17.7807
            8   C1x C    20.9881  -17.0137
            9   C1y C    20.9881  -15.6191
            10  C1x C    19.8028  -14.9219
            11  C1b C    22.1735  -14.9219
            12  C1y C    14.9219  -17.7807
            13  C1x C    13.7365  -16.9440
            14  C1z C    12.6906  -17.8504
            15  C1x C    13.1090  -19.1055
            16  C1x C    14.5035  -19.1055
            17  N1a N    12.3420  -16.4559
            18  C1b C    23.3589  -15.6191
            19  C8y C    24.5442  -14.9219
            20  C8x C    25.7296  -15.6191
            21  C8x C    26.9847  -14.9219
            22  C8x C    26.9847  -13.5273
            23  C8x C    25.7296  -12.8301
            24  C8y C    24.5442  -13.5273
            25  O2a O    23.3589  -12.8301
            26  C1a C    22.1735  -13.5273
            27  O1a O    10.3199  -17.8504
            28  C1b C    11.5052  -18.5477
            29  X   Cl   26.5300  -18.9000
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Down
            13   12   2 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  16 1
            19   14  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   27  28 1
            31   14  28 1 #Down
///
ENTRY       D12378                      Drug
NAME        Navtemadlin (USAN/INN)
FORMULA     C28H35Cl2NO5S
EXACT_MASS  567.1613
MOL_WEIGHT  568.5522
EFFICACY    Antineoplastic, MDM2 inhibitor
TARGET      MDM2 [HSA:4193] [KO:K06643]
DBLINKS     CAS: 1352066-68-2
ATOM        37
            1   C1z C    21.4428  -14.8947
            2   C1x C    21.4323  -16.2971
            3   C1y C    20.2349  -16.9895
            4   C1y C    18.9780  -16.2787
            5   N1y N    18.9884  -14.8763
            6   C5x C    20.2560  -14.1845
            7   C8y C    20.2244  -18.3919
            8   C8y C    17.7806  -16.9710
            9   C8x C    21.4112  -19.1021
            10  C8x C    21.4007  -20.5046
            11  C8x C    20.1669  -21.2567
            12  C8y C    18.9464  -20.4861
            13  C8x C    18.9569  -19.0837
            14  C8x C    17.7701  -18.3735
            15  C8x C    16.5026  -19.0653
            16  C8y C    15.3158  -18.3551
            17  C8x C    15.3263  -16.9526
            18  C8x C    16.5236  -16.2603
            19  X   Cl   14.1184  -19.0474
            20  C1c C    17.8016  -14.1661
            21  C1b C    16.6043  -14.8584
            22  C1c C    17.8121  -12.7637
            23  C1a C    19.0095  -12.0713
            24  C1a C    16.6253  -12.0534
            25  S4a S    15.4175  -14.1482
            26  C1c C    14.2201  -14.8405
            27  C1a C    13.0333  -14.1303
            28  C1a C    14.2096  -16.2429
            29  O3c O    16.1276  -12.9613
            30  O3c O    14.7252  -12.9509
            31  O5x O    20.1964  -12.7821
            32  C1b C    22.6402  -14.2024
            33  C6a C    23.8270  -14.9126
            34  O6a O    25.0243  -14.2202
            35  O6a O    23.8164  -16.3150
            36  C1a C    21.4533  -13.4922
            37  X   Cl   17.7263  -21.1529
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1 #Down
            8     4   8 1 #Up
            9     7   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    7  13 1
            15    8  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20    8  18 1
            21   16  19 1
            22    5  20 1
            23   20  21 1
            24   20  22 1 #Down
            25   22  23 1
            26   22  24 1
            27   21  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 1
            31   25  29 2
            32   25  30 2
            33    6  31 2
            34    1  32 1
            35   32  33 1
            36   33  34 1
            37   33  35 2
            38    1  36 1 #Down
            39   12  37 1
///
ENTRY       D12379                      Drug
NAME        Galegenimab (USAN)
FORMULA     C2066H3194N550O673S12
EXACT_MASS  46860.9262
MOL_WEIGHT  46889.5278
SEQUENCE    (Heavy chain)
            EVQLVQSGAE VKKPGASVKV SCKASGYKFT DSEMHWVRQA PGQGLEWIGG VDPETEGAAY
            NQKFKGRATI TRDTSTSTAY LELSSLRSED TAVYYCTRGY DYDYALDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCD
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASSSVE FIHWYQQKPG KAPKPLISAT SNLASGVPSR
            FSGSGSGTDF TLTISSLQPE DFATYYCQQW SSAPWTFGQG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L213, L23-L87, L133-L193)
  TYPE      Peptide
EFFICACY    Angiogenesis inhibitor, Anti-HtrA serine peptidase 1 antibody
COMMENT     Monoclonal antibody
            Treatment of geographic atrophy
TARGET      HTRA1 [HSA:5654] [KO:K08784]
DBLINKS     CAS: 2403683-24-7
///
ENTRY       D12380                      Drug
NAME        Ebaresdax (USAN/INN)
FORMULA     C12H14N2O3S
EXACT_MASS  266.0725
MOL_WEIGHT  266.3162
REMARK      Chemical structure group: DG03230
EFFICACY    Pain relief, ROS redox modulator
COMMENT     Treatment of acute and chronic pain
TARGET      Peroxynitrite [CPD:C16845]
DBLINKS     CAS: 1334471-39-4
ATOM        18
            1   C8y C    22.4000  -12.2500
            2   C8x C    22.4000  -13.6500
            3   C8x C    23.6124  -14.3500
            4   C8x C    24.8249  -13.6500
            5   C8x C    24.8249  -12.2500
            6   C8y C    23.6124  -11.5500
            7   N1b N    21.1876  -11.5500
            8   C2y C    19.9921  -12.2404
            9   N2x N    18.6699  -11.8796
            10  C1y C    17.9145  -13.0232
            11  C1z C    18.7686  -14.0951
            12  S2x S    20.0520  -13.6139
            13  O1a O    23.6124  -10.1502
            14  C6a C    16.5215  -13.0853
            15  O6a O    15.7699  -11.9079
            16  O6a O    15.8740  -14.3320
            17  C1a C    19.7586  -15.0850
            18  C1a C    17.5562  -14.7951
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    6  13 1
            15   10  14 1 #Up
            16   14  15 1
            17   14  16 2
            18   11  17 1 #Up
            19   11  18 1 #Down
///
ENTRY       D12381                      Drug
NAME        Ebaresdax hydrochloride (USAN)
FORMULA     C12H14N2O3S. HCl
EXACT_MASS  302.0492
MOL_WEIGHT  302.7771
REMARK      Chemical structure group: DG03230
EFFICACY    Pain relief, ROS redox modulator
COMMENT     Treatment of acute and chronic pain
TARGET      Peroxynitrite [CPD:C16845]
DBLINKS     CAS: 1334385-87-3
ATOM        19
            1   C8y C    20.7172  -15.6079
            2   C8x C    20.7172  -17.0077
            3   C8x C    21.9071  -17.7076
            4   C8x C    23.1669  -17.0077
            5   C8x C    23.1669  -15.6079
            6   C8y C    21.9071  -14.9080
            7   N1b N    19.5274  -14.9080
            8   C2y C    18.2675  -15.6079
            9   N2x N    16.9377  -15.2580
            10  C1y C    16.2378  -16.3778
            11  C1z C    17.0777  -17.4977
            12  S2x S    18.3375  -17.0077
            13  O1a O    21.9071  -13.5082
            14  C6a C    14.8380  -16.4478
            15  O6a O    14.0681  -15.2580
            16  O6a O    14.1381  -17.7076
            17  C1a C    18.0576  -18.4775
            18  C1a C    15.8179  -18.1976
            19  X   Cl   24.2900  -19.1100
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 1
            14    6  13 1
            15   10  14 1 #Up
            16   14  15 1
            17   14  16 2
            18   11  17 1 #Up
            19   11  18 1 #Down
///
ENTRY       D12382                      Drug
NAME        Alogabat (USAN)
FORMULA     C21H23N5O4
EXACT_MASS  409.175
MOL_WEIGHT  409.4384
EFFICACY    GABA-A receptor allosteric modulator
COMMENT     Treatment of autism
TARGET      GABRA5 [HSA:2558] [KO:K05175]
DBLINKS     CAS: 2230009-48-8
ATOM        30
            1   C1x C    20.8600  -13.2300
            2   C1y C    20.8600  -14.6300
            3   C1x C    22.0724  -15.3300
            4   C1x C    23.2849  -14.6300
            5   O2x O    23.2849  -13.2300
            6   C1x C    22.0724  -12.5300
            7   N1b N    19.6476  -15.3300
            8   C5a C    18.4521  -14.6396
            9   C8y C    17.2647  -15.3251
            10  O5a O    18.4520  -13.2303
            11  C8x C    16.0735  -14.6371
            12  C8x C    14.8610  -15.3369
            13  C8y C    14.8608  -16.7369
            14  N5x N    16.0520  -17.4249
            15  N5x N    17.2645  -16.7251
            16  O2a O    13.6358  -17.4441
            17  C1b C    12.4281  -16.7467
            18  C8y C    11.2468  -17.4287
            19  C8y C     9.9878  -16.8679
            20  O2x O     9.0654  -17.8921
            21  N5x N     9.7544  -19.0857
            22  C8y C    11.1026  -18.7994
            23  C1a C     9.6984  -15.5051
            24  C8y C    12.1733  -19.7635
            25  C8x C    11.8873  -21.1091
            26  C8x C    12.9277  -22.0459
            27  C8y C    14.2592  -21.6133
            28  N5x N    14.5452  -20.2677
            29  C8x C    13.5048  -19.3309
            30  C1a C    15.3194  -22.5679
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    9  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   18  22 1
            25   19  23 1
            26   22  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   24  29 1
            33   27  30 1
///
ENTRY       D12383                      Drug
NAME        Edralbrutinib (USAN/INN)
FORMULA     C26H21F2N5O3
EXACT_MASS  489.1612
MOL_WEIGHT  489.4734
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG02022  BTK inhibitor
EFFICACY    Antineoplastic, Autoimmune disease treatment, Bruton's tyrosine kinase inhibitor
COMMENT     Treatment of B-cell malignancies and autoimmune diseases
TARGET      BTK [HSA:695] [KO:K07370]
INTERACTION  
DBLINKS     CAS: 1858206-58-2
ATOM        36
            1   C1x C    41.5422  -17.6362
            2   N1y N    42.9375  -17.2176
            3   C1x C    42.9375  -15.8223
            4   C1x C    41.6119  -15.3340
            5   C1y C    40.7748  -16.4502
            6   C5a C    44.0537  -17.9153
            7   C3b C    45.2397  -17.2176
            8   O5a O    44.0537  -19.3106
            9   C3b C    46.4955  -16.5200
            10  C1a C    47.6815  -15.8223
            11  N4y N    39.3795  -16.4502
            12  C8y C    38.5423  -15.3340
            13  C8y C    37.2167  -15.8223
            14  C8y C    37.2167  -17.2176
            15  C8x C    38.5423  -17.6362
            16  C8y C    38.8213  -13.9387
            17  N4x N    37.7749  -13.0317
            18  N5x N    36.3796  -13.5201
            19  C8y C    36.1703  -14.9154
            20  O5x O    40.1469  -13.5201
            21  N1a N    34.8447  -15.3340
            22  C8y C    36.1005  -18.0548
            23  C8x C    36.1005  -19.4501
            24  C8x C    34.9145  -20.1478
            25  C8y C    33.6587  -19.4501
            26  C8x C    33.6587  -18.0548
            27  C8x C    34.9145  -17.3572
            28  O2a O    32.4727  -20.1478
            29  C8y C    31.2169  -19.4501
            30  C8y C    31.2169  -18.0548
            31  C8x C    30.0309  -17.3572
            32  C8x C    28.8449  -18.0548
            33  C8x C    28.8449  -19.5199
            34  C8y C    30.0309  -20.1478
            35  X   F    30.0309  -21.5431
            36  X   F    32.4029  -17.3572
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1
            7     6   7 1
            8     6   8 2
            9     7   9 3
            10    9  10 1
            11    5  11 1 #Down
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22   16  20 2
            23   19  21 1
            24   14  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   34  35 1
            40   30  36 1
///
ENTRY       D12384                      Drug
NAME        Govorestat (USAN/INN)
FORMULA     C17H10F3N3O3S2
EXACT_MASS  425.0116
MOL_WEIGHT  425.4048
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Aldose reductase inhibitor
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 2170729-29-8
ATOM        28
            1   C8y C     8.0500  -26.0400
            2   C8y C     8.0500  -27.4400
            3   C8y C     9.2624  -28.1400
            4   N4y N    10.4749  -27.4400
            5   N5x N    10.4749  -26.0400
            6   C8y C     9.2624  -25.3400
            7   C8x C     6.7185  -25.6074
            8   S2x S     5.8956  -26.7400
            9   C8x C     6.7185  -27.8726
            10  O5x O     9.2624  -29.5398
            11  C1b C     9.2624  -23.9402
            12  C6a C    10.4580  -23.2498
            13  O6a O    11.6452  -23.9352
            14  O6a O    10.4582  -21.8403
            15  C1b C    11.7060  -28.1510
            16  C8y C    12.9112  -27.4553
            17  S2x S    14.1584  -28.0107
            18  C8y C    15.0720  -26.9961
            19  C8y C    14.3894  -25.8137
            20  N5x N    13.0539  -26.0975
            21  C8x C    16.4720  -26.9962
            22  C8x C    17.1721  -25.7838
            23  C8y C    16.4895  -24.6013
            24  C8x C    15.0895  -24.6013
            25  C1d C    17.2104  -23.3521
            26  X   F    17.9104  -22.1396
            27  X   F    15.9980  -22.6521
            28  X   F    18.4228  -24.0521
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 1
            10    2   9 2
            11    3  10 2
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 2
            16    4  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   16  20 2
            23   18  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   19  24 2
            28   23  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
///
ENTRY       D12385                      Drug
NAME        Lemzoparlimab (USAN/INN)
FORMULA     C6444H10042N1732O2019S46
EXACT_MASS  145466.351
MOL_WEIGHT  145556.0673
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGLTFE RAWMNWVRQA PGKGLEWVGR IKRKTDGETT
            DYAAPVKGRF SISRDDSKNT LYLQMNSLKT EDTAVYYCAG SNRAFDIWGQ GTMVTVSSAS
            TKGPSVFPLA PCSRSTSEST AALGCLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL
            YSLSSVVTVP SSSLGTKTYT CNVDHKPSNT KVDKRVESKY GPPCPPCPAP EFLGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSQEDPE VQFNWYVDGV EVHNAKTKPR EEQFNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKGLPSSI EKTISKAKGQ PREPQVYTLP PSQEEMTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSRLTV DKSRWQEGNV
            FSCSVMHEAL HNHYTQKSLS LSLGK
            (Light chain)
            DIVMTQSPDS LAVSLGERAT INCKSSQSVL YAGNNRNYLA WYQQKPGQPP KLLINQASTR
            ASGVPDRFSG SGSGTEFTLI ISSLQAEDVA IYYCQQYYTP PLAFGGGTKL EIKRTVAAPS
            VFIFPPSDEQ LKSGTASVVC LLNNFYPREA KVQWKVDNAL QSGNSQESVT EQDSKDSTYS
            LSSTLTLSKA DYEKHKVYAC EVTHQGLSSP VTKSFNRGEC
            (Disulfide bridge: H22-H98, H132-L220, H145-H201, H224-H'224, H227-H'227, H259-H319, H365-H423, H'22-H'98, H'132-L'220, H'145-H'201 H'259-H'319, H'365-H'423, L23-L94, L140-L200, L'23-L'94, L'140-L'200)
  TYPE      Peptide
EFFICACY    Antineoplastic, Anti-CD47 antibody
COMMENT     Monoclonal antibody
TARGET      CD47 [HSA:961] [KO:K06266]
DBLINKS     CAS: 2377483-71-9
///
ENTRY       D12386                      Drug
NAME        Melredableukin alfa (USAN)
FORMULA     C7772H12116N2076O2438S52
EXACT_MASS  175203.3392
MOL_WEIGHT  175311.1878
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYAMSWVRQA PGKGLEWVSA ISGSGGSTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAKGS GFDYWGQGTL VTVSSASTKG
            PSVFPLAPSS KSTSGGTAAL GCLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL
            SSVVTVPSSS LGTQTYICNV NHKPSNTKVD KKVEPKSCDK THTCPPCPAP EAAGGPSVFL
            FPPKPKDTLM ISRTPEVTCV VVDVSHEDPE VKFNWYVDGV EVHNAKTKPR EEQYNSTYRV
            VSVLTVLHQD WLNGKEYKCK VSNKALGAPI EKTISKAKGQ PREPQVYTLP PSRDELTKNQ
            VSLTCLVKGF YPSDIAVEWE SNGQPENNYK TTPPVLDSDG SFFLYSKLTV DKSRWQQGNV
            FSCSVMHEAL HNHYTQKSLS LSPGGGGGSG GGGSGGGGSA PASSSTKKTQ LQLEHLLLDL
            QMILNGINNY KNPKLTRMLT FKFYMPKKAT ELKHLQCLEE ELKPLEEVLN LAQSKNFHLR
            PRDLISDINV IVLELKGSET TFMCEYADET ATIVEFLNRW ITFAQSIIST LT
            (Light chain)
            EIVLTQSPGT LSLSPGERAT LSCRASQSVS SSYLAWYQQK PGQAPRLLIY GASSRATGIP
            DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYGSSPLTFG QGTKVEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H142-H198, H218-L215, H224-H'224, H227-H'227, H259-H319, H365-H423, H517-H564, H'22-H'96, H'142-H'198, H'218-L'215, H'259-H'319, H'365-H'423, H'517-H'564, L23-L89, L135-L195, L'23-L'89, L'135-L'195)
  TYPE      Peptide
EFFICACY    Autoimmune disease treatment
COMMENT     Treatment of autoimmune diseases
TARGET      IL2RA (CD25) [HSA:3559] [KO:K05068]
DBLINKS     CAS: 2056881-92-4
///
ENTRY       D12387                      Drug
NAME        Fosgemcitabine palabenamide (USAN/INN)
FORMULA     C25H27F2N4O8P
EXACT_MASS  580.1535
MOL_WEIGHT  580.4744
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01439  Arabinofuranosyl type antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Treatment of advanced biliary tract cancer
            Active form of prodrug: Gemcitabine [DR:D02368]
TARGET      RRM1 [HSA:6240] [KO:K10807]
INTERACTION  
DBLINKS     CAS: 1562406-27-2
ATOM        40
            1   C1y C    18.6200  -16.3100
            2   N4y N    20.0200  -15.2600
            3   C1z C    18.2700  -17.6400
            4   O2x O    17.5000  -15.4700
            5   C8y C    21.2100  -15.8200
            6   C8x C    20.0200  -13.7900
            7   C1y C    16.8000  -17.6400
            8   X   F    18.2700  -19.0400
            9   X   F    19.5300  -17.6400
            10  C1y C    16.3800  -16.3100
            11  N5x N    22.3300  -15.1200
            12  O5x O    21.2100  -17.1500
            13  C8x C    21.0700  -13.0200
            14  O1a O    15.9600  -18.6900
            15  C8y C    22.3300  -13.7200
            16  N1a N    23.4500  -12.8800
            17  C1b C    15.1900  -15.6100
            18  O2b O    14.0000  -16.3100
            19  P1b P    12.6700  -15.6100
            20  N1b N    11.4800  -16.3100
            21  C1c C    10.2900  -15.6100
            22  C7a C     9.1000  -16.3100
            23  O7a O     7.9100  -15.6100
            24  C1b C     6.7200  -16.3100
            25  O3b O    11.6200  -14.6300
            26  O2b O    13.6500  -14.6300
            27  C8y C    13.3000  -13.3000
            28  C8x C    14.2800  -12.3200
            29  C8x C    13.9300  -10.9200
            30  C8x C    12.5300  -10.5700
            31  C8x C    11.5500  -11.5500
            32  C8x C    11.9000  -12.9500
            33  C1a C    10.2900  -14.2100
            34  O6a O     9.1000  -17.7100
            35  C8y C     5.5300  -15.6100
            36  C8x C     5.5300  -14.2100
            37  C8x C     4.2700  -13.5100
            38  C8x C     3.0800  -14.2100
            39  C8x C     3.0800  -15.6100
            40  C8x C     4.2700  -16.3100
BOND        43
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1 #Down
            14   11  15 2
            15   15  16 1
            16    7  10 1
            17   13  15 1
            18   10  17 1 #Up
            19   17  18 1
            20   19  18 1 #Down
            21   19  20 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  25 2
            27   19  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   21  33 1 #Down
            36   22  34 2
            37   24  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   38  39 1
            42   39  40 2
            43   35  40 1
///
ENTRY       D12388                      Drug
NAME        Fosifloxuridine nafalbenamide
FORMULA     C29H29FN3O9P
EXACT_MASS  613.1625
MOL_WEIGHT  613.5274
CLASS       Antineoplastic
             DG02018  Antimetabolite
              DG01958  Nucleic acid derivative, antineoplastic
               DG01935  Fluoropyrimidine antineoplastic
EFFICACY    Antineoplastic, Antimetabolite
COMMENT     Active form of prodrug: Floxuridine [DR:D04197]
            Treatment of colorectal cancer
TARGET      TYMS [HSA:7298] [KO:K00560]
INTERACTION  
DBLINKS     CAS: 1332837-31-6
ATOM        43
            1   C1y C    18.3400  -16.8000
            2   O2x O    17.2200  -16.0300
            3   C1x C    17.9200  -18.1300
            4   C1y C    16.1000  -16.8000
            5   C1y C    16.5200  -18.1300
            6   O1a O    15.7500  -19.1800
            7   N4y N    19.7400  -16.3100
            8   C8x C    19.7400  -14.8400
            9   C8y C    20.9300  -17.0100
            10  N4x N    22.1900  -16.3100
            11  C8y C    22.1900  -14.8400
            12  C8y C    20.9300  -14.1400
            13  X   F    20.9300  -12.7400
            14  O5x O    23.3800  -14.1400
            15  O5x O    20.9300  -18.4100
            16  C1b C    14.9100  -16.1000
            17  O2b O    13.7200  -16.8000
            18  P1b P    12.5019  -16.1099
            19  N1b N    11.3205  -16.8050
            20  C1c C    10.1151  -16.1220
            21  C7a C     8.9439  -16.8109
            22  O7a O     7.7335  -16.1249
            23  O6a O     8.9552  -18.2000
            24  C1b C     6.5134  -16.8429
            25  C8y C     5.3043  -16.1584
            26  C8x C     5.2927  -14.7703
            27  C8x C     4.0745  -14.0804
            28  C8x C     2.8679  -14.7905
            29  C8x C     2.8795  -16.1787
            30  C8x C     4.0978  -16.8685
            31  C1a C    10.1031  -14.7008
            32  O3b O    11.5120  -15.1199
            33  O2b O    13.4919  -15.1199
            34  C8y C    13.1309  -13.7723
            35  C8y C    14.1262  -12.7769
            36  C8y C    13.7638  -11.4246
            37  C8x C    12.4114  -11.0623
            38  C8x C    11.4161  -12.0578
            39  C8x C    11.7785  -13.4101
            40  C8x C    15.4785  -13.1391
            41  C8x C    16.4684  -12.1491
            42  C8x C    16.1060  -10.7968
            43  C8x C    14.7536  -10.4346
BOND        47
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1 #Down
            6     4   5 1
            7     1   7 1 #Up
            8     8   7 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    8  12 2
            13   12  13 1
            14   11  14 2
            15    9  15 2
            16    9   7 1
            17    4  16 1 #Up
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   25  30 1
            33   20  31 1 #Down
            34   18  32 2
            35   18  33 1
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 2
            42   34  39 1
            43   35  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   36  43 1
///
ENTRY       D12389                      Drug
NAME        Adintrevimab (USAN)
FORMULA     C6428H9932N1700O2032S40
EXACT_MASS  144731.4934
MOL_WEIGHT  144820.4105
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLRL SCAASGFTFS SYYMNWVRQA PGKGLEWVSS ISEDGYSTYY
            PDSLKGRFTI SRDSAKNSLY LQMNSLRADD TAVYYCARDF SGHTAWAGTG FEYWGQGTLV
            TVSSASTKGP SVFPLAPSSK STSGGTAALG CLVKDYFPEP VTVSWNSGAL TSGVHTFPAV
            LQSSGLYSLS SVVTVPSSSL GTQTYICNVN HKPSNTKVDK RVEPKSCDKT HTCPPCPAPE
            LLGGPSVFLF PPKPKDTLMI SRTPEVTCVV VDVSHEDPEV KFNWYVDGVE VHNAKTKPRE
            EQYNSTYRVV SVLTVLHQDW LNGKEYKCKV SNKALPAPIE KTISKAKGQP REPQVYTLPP
            SREEMTKNQV SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSKLTVD
            KSRWQQGNVF SCSVLHEALH AHYTQKSLSL SPGK
            (Light chain)
            QSVLTQPPSV SGAPGQRITI SCTGSSSNIG AGYDVHWYQQ LPGTAPKLLI YGSSSRNSGV
            PDRFSGSKSG TSASLAITGL QAEDEADYYC QSYDSSLSVL YTFGTGTKVT VLGQPKAAPS
            VTLFPPSSEE LQANKATLVC LISDFYPGAV TVAWKADSSP VKAGVETTTP SKQSNNKYAA
            SSYLSLTPEQ WKSHRSYSCQ VTHEGSTVEK TVAPTECS
            (Disulfide bridge: H22-H96, H151-H207, H227-L217, H233-H'233, H236-H'236, H268-H328, H374-H432, H'22-H'96, H'151-H'207, H'227-L'217, H'268-H'328, H'374-H'432, L22-L90, L140-L199, L'22-L'90, L'140-L'199)
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     The prevention of SARS-CoV-2 infection and the subsequent disease, COVID-19
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2516243-54-0
///
ENTRY       D12390                      Drug
NAME        Caficrestat (USAN/INN)
FORMULA     C17H10F3N5O3S
EXACT_MASS  421.0456
MOL_WEIGHT  421.3532
CLASS       Antidiabetic agent
             DG01882  Aldose reductase inhibitor
EFFICACY    Aldose reductase inhibitor
COMMENT     Treatment of Diabetic Cardiomyopathy
TARGET      AKR1B1 [HSA:231] [KO:K00011]
INTERACTION  
DBLINKS     CAS: 1355612-71-3
ATOM        29
            1   C8x C     7.8400  -14.9100
            2   C8x C     7.8400  -16.3100
            3   N5x N     9.0524  -17.0100
            4   C8y C    10.2649  -16.3100
            5   C8y C    10.2649  -14.9100
            6   N5x N     9.0524  -14.2100
            7   C8y C    11.4773  -17.0100
            8   N4y N    12.6897  -16.3100
            9   N5x N    12.6897  -14.9100
            10  C8y C    11.4773  -14.2100
            11  O5x O    11.4773  -18.4100
            12  C1b C    11.4773  -12.8100
            13  C6a C    12.6918  -12.1088
            14  O6a O    13.8883  -12.7998
            15  O6a O    12.6918  -10.7102
            16  C1b C    13.8873  -17.0015
            17  C8y C    15.0756  -16.3155
            18  S2x S    16.3311  -16.8746
            19  C8y C    17.2508  -15.8532
            20  C8y C    16.5637  -14.6629
            21  N5x N    15.2193  -14.9486
            22  C8x C    18.6508  -15.8533
            23  C8x C    19.3509  -14.6410
            24  C8y C    18.6638  -13.4506
            25  C8x C    17.2638  -13.4505
            26  C1d C    19.3748  -12.2189
            27  X   F    20.0748  -11.0065
            28  X   F    18.1623  -11.5189
            29  X   F    20.5872  -12.9189
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    7  11 2
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    8  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   17  21 2
            24   19  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   20  25 2
            29   24  26 1
            30   26  27 1
            31   26  28 1
            32   26  29 1
///
ENTRY       D12391                      Drug
NAME        Denifanstat (USAN)
FORMULA     C27H29N5O
EXACT_MASS  439.2372
MOL_WEIGHT  439.5521
EFFICACY    Antineoplastic, Fatty acid synthase inhibitor
COMMENT     Treatment of non-alcoholic steatohepatitis (NASH) and solid tumors
TARGET      FASN [HSA:2194] [KO:K00665]
DBLINKS     CAS: 1399177-37-7
ATOM        33
            1   C8y C     6.9300  -12.8100
            2   C8y C     6.9300  -14.2100
            3   C8x C     8.1424  -14.9100
            4   C8y C     9.3549  -14.2100
            5   C8y C     9.3549  -12.8100
            6   C8x C     8.1424  -12.1100
            7   C1y C     5.7176  -14.9100
            8   C1a C    10.5860  -14.9210
            9   C1x C     4.3862  -14.5532
            10  C1x C     4.0294  -15.8845
            11  C1x C     5.3607  -16.2413
            12  C8y C     5.7176  -12.1100
            13  N5x N     5.5715  -10.7202
            14  N5x N     4.2046  -10.4296
            15  C8y C     3.5058  -11.6398
            16  N4x N     4.4409  -12.6784
            17  C1a C     2.1099  -11.7865
            18  C5a C    10.5860  -12.0990
            19  N1y N    11.7912  -12.7947
            20  O5a O    10.5857  -10.7101
            21  C1x C    11.7916  -14.2096
            22  C1x C    13.0042  -14.9093
            23  C1y C    14.2165  -14.2089
            24  C1x C    14.2160  -12.7939
            25  C1x C    13.0034  -12.0943
            26  C8y C    15.4247  -14.9060
            27  C8x C    15.4252  -16.3098
            28  C8x C    16.6379  -17.0094
            29  C8y C    17.8501  -16.3090
            30  C8x C    17.8496  -14.9052
            31  C8x C    16.6369  -14.2056
            32  C3b C    19.0631  -17.0088
            33  N3a N    20.2756  -17.7088
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   12  16 1
            19   15  17 1
            20    5  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  25 1
            29   23  26 1
            30   26  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   29  32 1
            37   32  33 3
///
ENTRY       D12392                      Drug
NAME        Fosgonimeton (USAN)
FORMULA     C27H45N4O8P
EXACT_MASS  584.2975
MOL_WEIGHT  584.642
REMARK      Chemical structure group: DG03233
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Hepatocyte growth factor receptor agonist
COMMENT     Treatment of dementia in Alzheimer's disease, Parkinson's disease or dementia with Lewy bodies
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 2093305-05-4
ATOM        40
            1   C1a C     2.9400  -14.0700
            2   C1b C     4.1524  -13.3700
            3   C1b C     5.3649  -14.0700
            4   C1b C     6.5773  -13.3700
            5   C1b C     7.7897  -14.0700
            6   C5a C     9.0022  -13.3700
            7   N1b N    10.2146  -14.0700
            8   C1c C    11.4270  -13.3700
            9   C5a C    12.6395  -14.0700
            10  N1b N    13.8519  -13.3700
            11  C1c C    15.0644  -14.0700
            12  C5a C    16.2768  -13.3700
            13  N1b N    17.4892  -14.0700
            14  C1b C    18.7017  -13.3700
            15  C1b C    19.9141  -14.0700
            16  C1b C    21.1265  -13.3700
            17  C1b C    22.3390  -14.0700
            18  C1b C    23.5514  -13.3700
            19  C5a C    24.7638  -14.0700
            20  N1a N    25.9763  -13.3700
            21  O5a O     9.0022  -11.9703
            22  C1b C    11.4270  -11.9701
            23  C8y C    12.6267  -11.2774
            24  C8x C    13.8158  -11.9641
            25  C8x C    15.0283  -11.2642
            26  C8y C    15.0284   -9.8642
            27  C8x C    13.8393   -9.1775
            28  C8x C    12.6268   -9.8774
            29  O2b O    16.2544   -9.1562
            30  P1b P    17.4619   -9.8534
            31  O1c O    18.6743  -10.5534
            32  O1c O    18.1619   -8.6409
            33  O1c O    16.7619  -11.0658
            34  O5a O    12.6395  -15.4697
            35  C1c C    15.0644  -15.4699
            36  C1b C    13.8412  -16.1762
            37  C1a C    16.2660  -16.1637
            38  C1a C    13.8412  -17.5762
            39  O5a O    16.2768  -11.9704
            40  O5a O    24.7638  -15.4699
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   11  10 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  21 2
            21    8  22 1 #Up
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1
            33   30  33 2
            34    9  34 2
            35   11  35 1
            36   35  36 1
            37   35  37 1 #Up
            38   36  38 1
            39   12  39 2
            40   19  40 2
///
ENTRY       D12393                      Drug
NAME        Fosgonimeton sodium (USAN)
FORMULA     C27H44N4O8P. Na
EXACT_MASS  606.2794
MOL_WEIGHT  606.6238
REMARK      Chemical structure group: DG03233
EFFICACY    Antiparkinsonian, Dementia therapeutic agent, Hepatocyte growth factor receptor agonist
COMMENT     Treatment of dementia in Alzheimer's disease, Parkinson's disease or dementia with Lewy bodies
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 2091773-96-3
ATOM        41
            1   C1a C     7.1469  -16.9563
            2   C1b C     8.3380  -16.2557
            3   C1b C     9.5992  -16.9563
            4   C1b C    10.7904  -16.2557
            5   C1b C    11.9815  -16.9563
            6   C5a C    13.2428  -16.2557
            7   N1b N    14.4339  -16.9563
            8   C1c C    15.6251  -16.2557
            9   C5a C    16.8863  -16.9563
            10  N1b N    18.0774  -16.2557
            11  C1c C    19.2686  -16.9563
            12  C5a C    20.5298  -16.2557
            13  N1b N    21.7209  -16.9563
            14  C1b C    22.9121  -16.2557
            15  C1b C    24.1733  -16.9563
            16  C1b C    25.3644  -16.2557
            17  C1b C    26.5556  -16.9563
            18  C1b C    27.8168  -16.2557
            19  C5a C    29.0080  -16.9563
            20  N1a N    30.1991  -16.2557
            21  O5a O    13.2428  -14.8543
            22  C1b C    15.6251  -14.8543
            23  C8y C    16.8863  -14.1536
            24  C8x C    18.0774  -14.8543
            25  C8x C    19.2686  -14.1536
            26  C8y C    19.2686  -12.7523
            27  C8x C    18.0774  -12.0516
            28  C8x C    16.8863  -12.7523
            29  O2b O    20.4597  -12.0516
            30  P1b P    21.7209  -12.7523
            31  O1c O    22.9121  -13.4530 #-
            32  O1c O    22.4216  -11.5611
            33  O1c O    21.0203  -13.9434
            34  O5a O    16.8863  -18.3577
            35  C1c C    19.2686  -18.3577
            36  C1b C    18.0774  -19.0584
            37  C1a C    20.5298  -19.0584
            38  C1a C    18.0774  -20.4597
            39  O5a O    20.5298  -14.8543
            40  O5a O    29.0080  -18.3577
            41  Z   Na   25.0600  -13.5100 #+
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   11  10 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  21 2
            21    8  22 1 #Up
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1
            33   30  33 2
            34    9  34 2
            35   11  35 1
            36   35  36 1
            37   35  37 1 #Up
            38   36  38 1
            39   12  39 2
            40   19  40 2
///
ENTRY       D12394                      Drug
NAME        Inobrodib (USAN)
FORMULA     C30H32F2N4O3
EXACT_MASS  534.2442
MOL_WEIGHT  534.5969
EFFICACY    Antineoplastic, Transcriptional co-factors inhibitor
TARGET      CREBBP/EP300 [HSA:1387 2033] [KO:K04498]
DBLINKS     CAS: 2222941-37-7
            PDB-CCD: JHL
ATOM        39
            1   C8y C    10.0100  -17.7100
            2   C8x C    10.0100  -16.3100
            3   C8x C    11.2000  -15.6100
            4   C8y C    12.4600  -16.3100
            5   C8y C    12.4600  -17.7100
            6   C8x C    11.2000  -18.4100
            7   N4y N    13.7900  -15.8900
            8   C8y C    14.5600  -17.0100
            9   N5x N    13.7900  -18.1300
            10  C8y C     8.8200  -18.4100
            11  C8y C     8.6800  -19.8100
            12  N5x N     7.2800  -20.0900
            13  O2x O     6.5800  -18.9000
            14  C8y C     7.4900  -17.8500
            15  C1a C     9.7300  -20.7900
            16  C1a C     7.2100  -16.4500
            17  C1y C    15.9600  -17.0100
            18  C1x C    16.6600  -15.8200
            19  C1x C    18.0600  -15.8200
            20  C1x C    18.7600  -17.0100
            21  C5x C    18.0600  -18.2000
            22  N1y N    16.6600  -18.2000
            23  C8y C    15.9600  -19.3900
            24  C8x C    16.6600  -20.5800
            25  C8x C    15.9600  -21.8400
            26  C8y C    14.5600  -21.8400
            27  C8y C    13.8600  -20.6500
            28  C8x C    14.5600  -19.3900
            29  X   F    13.8600  -23.0300
            30  X   F    12.4600  -20.6500
            31  O5x O    18.7600  -19.3900
            32  C1y C    14.2100  -14.5600
            33  C1x C    13.3000  -13.5100
            34  C1x C    13.7200  -12.1800
            35  C1y C    15.0500  -11.9000
            36  C1x C    16.0300  -12.9500
            37  C1x C    15.5400  -14.2800
            38  O2a O    15.4700  -10.5700
            39  C1a C    16.8700  -10.2900
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   10  14 2
            17   11  15 1
            18   14  16 1
            19   17   8 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 2
            32   23  28 1
            33   26  29 1
            34   27  30 1
            35   21  31 2
            36   32   7 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   32  37 1
            43   35  38 1 #Up
            44   38  39 1
///
ENTRY       D12395                      Drug
NAME        Palopegteriparatide (USAN/INN)
SEQUENCE    XSVSEIQLMH NLGKHLNSME RVEWLRKKLQ DVHNF
  TYPE      Peptide
CLASS       Hormonal agent
             DG01661  Parathyroid hormone and analog
EFFICACY    Parathyroid hormone receptor agonist
COMMENT     Treatment of hypoparathyroidism
TARGET      PTH1R [HSA:5745] [KO:K04585]
INTERACTION  
DBLINKS     CAS: 2222514-07-8
///
ENTRY       D12396                      Drug
NAME        Sebetralstat (USAN)
FORMULA     C26H26FN5O4
EXACT_MASS  491.1969
MOL_WEIGHT  491.5141
EFFICACY    Antiangioedema, Plasma kallikrein inhibitor
COMMENT     Treatment of attacks of hereditary angioedema
TARGET      KLKB1 [HSA:3818] [KO:K01324]
DBLINKS     CAS: 1933514-13-6
ATOM        36
            1   C8x C     4.2000  -15.6800
            2   C8x C     4.2000  -14.2800
            3   C8x C     5.3900  -13.5800
            4   N4y N     6.6500  -14.2800
            5   C8y C     6.6500  -15.6800
            6   C8x C     5.3900  -16.3800
            7   O5x O     7.8400  -16.3800
            8   C1b C     7.8400  -13.5800
            9   C8y C     9.0300  -14.2800
            10  C8x C    10.2200  -13.5800
            11  C8x C    11.4800  -14.2800
            12  C8y C    11.4800  -15.6800
            13  C8x C    10.2900  -16.3800
            14  C8x C     9.0300  -15.6800
            15  C1b C    12.6700  -16.3800
            16  N4y N    13.8600  -15.6800
            17  N5x N    14.2800  -14.3500
            18  C8y C    15.7500  -14.3500
            19  C8y C    16.1700  -15.6800
            20  C8x C    15.0500  -16.5200
            21  C5a C    17.3600  -16.3800
            22  N1b N    18.5500  -15.6800
            23  O5a O    17.3600  -17.7800
            24  C1b C    19.7400  -16.3800
            25  C8y C    20.9300  -15.6800
            26  C8y C    20.9300  -14.2800
            27  C8y C    22.1200  -13.5800
            28  C8x C    23.3800  -14.2800
            29  C8x C    23.3800  -15.6800
            30  N5x N    22.1900  -16.3800
            31  X   F    19.7400  -13.5800
            32  O2a O    22.1200  -12.1800
            33  C1a C    20.9300  -11.4800
            34  C1b C    16.5900  -13.2300
            35  O2a O    16.0300  -11.9700
            36  C1a C    16.8700  -10.8500
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     5   7 2
            8     4   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   21  22 1
            24   21  19 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   26  31 1
            35   27  32 1
            36   32  33 1
            37   18  34 1
            38   34  35 1
            39   35  36 1
///
ENTRY       D12397                      Drug
NAME        Tranimilast (USAN/INN)
FORMULA     C30H30Cl2F2N2O8S
EXACT_MASS  686.1068
MOL_WEIGHT  687.5356
EFFICACY    Anti-inflammatory, Phosphodiesterase IV inhibitor
COMMENT     Treatment of chronic obstructive pulmonary disease
TARGET      PDE4 [HSA:5141 5142 5143 5144] [KO:K13293]
DBLINKS     CAS: 1239278-59-1
ATOM        45
            1   C8y C    31.0100  -12.4600
            2   C8y C    31.0100  -13.8600
            3   C8x C    32.2000  -14.5600
            4   C8y C    33.4600  -13.8600
            5   C8x C    33.4600  -12.4600
            6   C8x C    32.2000  -11.7600
            7   O2a O    29.8200  -11.7600
            8   O2a O    29.8200  -14.5600
            9   C1c C    29.8200  -10.3600
            10  X   F    31.0100   -9.6600
            11  X   F    28.6300   -9.6600
            12  C1b C    28.6300  -13.8600
            13  C1y C    27.4400  -14.5600
            14  C1x C    26.7400  -15.7500
            15  C1x C    26.0400  -14.5600
            16  C1c C    34.6500  -14.5600
            17  C1b C    35.9100  -13.8600
            18  C8y C    37.1000  -14.6300
            19  O7a O    34.6500  -15.9600
            20  C8y C    37.1000  -16.0300
            21  C8x C    38.2900  -16.7300
            22  N4y N    39.5500  -16.0300
            23  C8x C    39.5500  -14.6300
            24  C8y C    38.2900  -13.9300
            25  X   Cl   38.2900  -12.5300
            26  X   Cl   35.9100  -16.7300
            27  O3a O    40.7400  -16.7300
            28  C7a C    33.4600  -16.6600
            29  O6a O    32.2700  -15.9600
            30  C8y C    33.4600  -18.0600
            31  C8x C    32.2700  -18.7600
            32  C8y C    32.2700  -20.1600
            33  C8y C    33.4600  -20.8600
            34  C8x C    34.6500  -20.1600
            35  C8x C    34.6500  -18.7600
            36  O2a O    31.0800  -20.8600
            37  C1b C    29.8900  -20.1600
            38  C1y C    28.7000  -20.8600
            39  C1x C    28.0000  -22.0500
            40  C1x C    27.2300  -20.8600
            41  N1b N    33.4600  -22.2600
            42  S4a S    32.2476  -22.9600
            43  C1a C    31.0351  -23.6600
            44  O3c O    31.5476  -21.7476
            45  O3c O    32.9476  -24.1724
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
            11    9  11 1
            12    8  12 1
            13   12  13 1
            14   14  13 1
            15   13  15 1
            16   15  14 1
            17    4  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 1
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   24  25 1
            28   20  26 1
            29   22  27 2
            30   19  28 1
            31   28  29 2
            32   28  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   32  36 1
            40   36  37 1
            41   37  38 1
            42   39  38 1
            43   38  40 1
            44   40  39 1
            45   33  41 1
            46   41  42 1
            47   42  43 1
            48   42  44 2
            49   42  45 2
///
ENTRY       D12398                      Drug
NAME        Oremepermin alfa (USAN/INN)
FORMULA     C3460H5320N996O1029S56
EXACT_MASS  79077.894
MOL_WEIGHT  79128.9586
SEQUENCE    (alpha-Chain)
            QRKRRNTIHE FKKSAKTTLI KIDPALKIKT KKVNTADQCA NRCTRNKGLP FTCKAFVFDK
            ARKQCLWFPF NSMSSGVKKE FGHEFDLYEN KDYIRNCIIG KGRSYKGTVS ITKSGIKCQP
            WSSMIPHEHS YRGKDLQENY CRNPRGEEGG PWCFTSNPEV RYEVCDIPQC SEVECMTCNG
            ESYRGLMDHT ESGKICQRWD HQTPHRHKFL PERYPDKGFD DNYCRNPDGQ PRPWCYTLDP
            HTRWEYCAIK TCADNTMNDT DVPLETTECI QGQGEGYRGT VNTIWNGIPC QRWDSQYPHE
            HDMTPENFKC KDLRENYCRN PDGSESPWCF TTDPNIRVGY CSQIPNCDMS HGQDCYRGNG
            KNYMGNLSQT RSGLTCSMWD KNMEDLHRHI FWEPDASKLN ENYCRNPDDD AHGPWCYTGN
            PLIPWDYCPI SRCEGDTTPT IVNLDHPVIS CAKTKQLR
            (beta-Chain)
            VVNGIPTRTN IGWMVSLRYR NKHICGGSLI KESWVLTARQ CFPSRDLKDY EAWLGIHDVH
            GRGDEKCKQV LNVSQLVYGP EGSDLVLMKL ARPAVLDDFV STIDLPNYGC TIPEKTSCSV
            YGWGYTGLIN YDGLLRVAHL YIMGNEKCSQ HHRGKVTLNE SEICAGAEKI GSGPCEGDYG
            GPLVCEQHKM RMVLGVIVPG RGCAIPNRPG IFVRVAYYAK WIHKIILTYK VPQS
            (Disulfide bridge: A39-A65, A43-A53, A97-A170, A118-A153, A141-A165, A175-A252, A196-A235, A224-A247, A269-A347, A290-A329, A318-A341, A355-A433, A376-A416, A404-A428, A451-B110, B25-B41, B118-B185, B148-B164, B175-B203)
  TYPE      Peptide
EFFICACY    Neuroprotectant, Hepatocyte growth factor replacement
COMMENT     Treatment of spinal cord injury
TARGET      HGF [HSA:3082] [KO:K05460]
DBLINKS     CAS: 2396744-46-8
///
ENTRY       D12399                      Drug
NAME        Sulanemadlin (USAN/INN)
FORMULA     C95H140N20O23
EXACT_MASS  1929.04
MOL_WEIGHT  1930.2483
EFFICACY    Antineoplasitc, Protein inhibitor
TARGET      MDM4 [HSA:4194] [KO:K10127]
            MDM2 [HSA:4193] [KO:K06643]
DBLINKS     CAS: 1451199-98-6
ATOM        138
            1   C1a C     4.6900  -16.8700
            2   C5a C     5.9024  -17.5700
            3   N1b N     7.0979  -16.8796
            4   O5a O     5.9025  -18.9698
            5   C1c C     8.2853  -17.5651
            6   C5a C     9.4765  -16.8771
            7   N1b N    10.6660  -17.5638
            8   O5a O     9.4765  -15.4703
            9   C1b C     8.2855  -18.9698
            10  C1c C     9.4788  -19.6588
            11  C1a C    10.6647  -18.9740
            12  C1a C     9.4791  -21.0697
            13  C1c C    11.8561  -16.8765
            14  C5a C    13.0462  -17.5635
            15  N1b N    14.2360  -16.8763
            16  C1c C    15.4262  -17.5634
            17  O5a O    13.0464  -18.9698
            18  C1c C    11.8561  -15.4702
            19  C1a C    10.6241  -14.7587
            20  O1a O    13.0490  -14.7814
            21  C5a C    16.6160  -16.8762
            22  C1b C    15.4265  -18.9697
            23  C8y C    16.6191  -19.7283
            24  C8x C    16.6194  -21.1397
            25  C8x C    17.8319  -21.8395
            26  C8x C    19.0442  -21.1392
            27  C8x C    19.0440  -19.7279
            28  C8x C    17.8314  -19.0281
            29  N1b N    17.8062  -17.5634
            30  O5a O    16.6160  -15.4702
            31  C1d C    18.9960  -16.8762
            32  C1b C    20.1862  -17.5634
            33  C5a C    18.9960  -15.4702
            34  O5a O    17.7641  -14.7588
            35  N1b N    20.1889  -14.7814
            36  C1c C    20.1891  -13.3703
            37  C1a C    18.9960  -18.2762
            38  C1b C    20.1862  -18.9634
            39  C1b C    21.3892  -19.6401
            40  C1b C    21.3892  -21.0401
            41  C1b C    22.6379  -21.7605
            42  C1b C    23.8250  -21.0744
            43  C5a C    21.3797  -12.6828
            44  C1b C    18.9549  -12.6574
            45  C1b C    17.7483  -13.3538
            46  C6a C    16.5668  -12.6713
            47  O6a O    15.3723  -13.3609
            48  O6a O    16.5669  -11.2702
            49  O5a O    22.5643  -13.3667
            50  N1b N    21.3799  -11.2703
            51  C1c C    20.1452  -10.5570
            52  C5a C    20.5075   -9.2047
            53  O5a O    19.5014   -8.1991
            54  C1b C    18.8599  -11.0893
            55  C8y C    17.7162  -10.2118
            56  C8x C    18.0998   -8.8754
            57  C8x C    17.1267   -7.8689
            58  C8y C    15.7685   -8.2085
            59  C8x C    15.3859   -9.5460
            60  C8x C    16.3591  -10.5524
            61  O1a O    14.7771   -7.1833
            62  C2b C    25.0170  -21.7621
            63  C2b C    26.2054  -21.0752
            64  C1b C    27.3967  -21.7625
            65  C1b C    28.5856  -21.0755
            66  C1b C    28.5856  -19.6755
            67  C1d C    29.7810  -18.9850
            68  C5a C    30.9638  -19.6677
            69  N1b N    32.1572  -18.9783
            70  O5a O    30.9641  -21.0698
            71  C1c C    33.3457  -19.6643
            72  C5a C    34.5362  -18.9765
            73  N1b N    35.7262  -19.6634
            74  C1a C    33.3461  -21.0698
            75  O5a O    34.5360  -17.5702
            76  C1c C    36.9159  -18.9761
            77  C5a C    38.1064  -19.6632
            78  C1a C    36.9158  -17.5702
            79  N1b N    39.2959  -18.9760
            80  O5a O    38.1068  -21.0697
            81  C1c C    40.4864  -19.6631
            82  N1b N    29.7811  -17.5703
            83  C1a C    29.7810  -20.3850
            84  C5a C    30.9702  -16.8836
            85  O5a O    32.1541  -17.5670
            86  C1c C    30.9703  -15.4703
            87  C1b C    32.1600  -14.7833
            88  N1b N    29.7352  -14.7569
            89  C1c C    33.3442  -15.4669
            90  C1a C    34.5370  -14.7780
            91  C1a C    33.3444  -16.8698
            92  C5a C    29.7352  -13.3569
            93  O5a O    30.9529  -12.6538
            94  C1c C    28.5395  -12.6667
            95  C5a C    41.6759  -18.9760
            96  C1a C    40.4868  -21.0697
            97  N1b N    42.8664  -19.6631
            98  O5a O    41.6757  -17.5702
            99  C1c C    44.0559  -18.9760
            100 C5a C    45.2464  -19.6631
            101 C1a C    44.0557  -17.5702
            102 N1b N    46.4359  -18.9760
            103 O5a O    45.2468  -21.0697
            104 C1c C    47.6264  -19.6631
            105 C5a C    48.8159  -18.9760
            106 C1a C    47.6268  -21.0697
            107 N1b N    50.0064  -19.6631
            108 O5a O    48.8157  -17.5702
            109 C1c C    51.1959  -18.9760
            110 C5a C    52.3864  -19.6631
            111 C1a C    51.1957  -17.5702
            112 N1a N    53.5759  -18.9760
            113 O5a O    52.3868  -21.0697
            114 N1b N    27.3412  -13.3588
            115 C5a C    26.1551  -12.6742
            116 O5a O    24.9633  -13.3626
            117 C1c C    26.1549  -11.2702
            118 C1b C    28.5394  -11.2702
            119 C1b C    29.7672  -10.5610
            120 C5a C    29.7672   -9.1610
            121 N1a N    30.9629   -8.4707
            122 O5a O    28.5459   -8.4558
            123 N1b N    24.9612  -10.5812
            124 C1a C    27.3860  -10.5590
            125 C5a C    24.9612   -9.1812
            126 O5a O    26.2000   -8.4658
            127 C1c C    23.7487   -8.4812
            128 N1b N    22.5273   -9.1866
            129 C1b C    23.7488   -7.0701
            130 C8y C    22.5223   -6.3618
            131 C8y C    22.3773   -4.9795
            132 C8y C    21.0177   -4.6903
            133 N4x N    20.3225   -5.8939
            134 C8x C    21.2524   -6.9270
            135 C8x C    23.3142   -3.9393
            136 C8x C    22.8818   -2.6077
            137 C8x C    21.5223   -2.3185
            138 C8x C    20.5853   -3.3587
BOND        142
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   3 1 #Down
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   13   7 1 #Up
            13   13  14 1
            14   14  15 1
            15   16  15 1 #Down
            16   14  17 2
            17   13  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   16  21 1
            21   16  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   21  29 1
            30   21  30 2
            31   29  31 1
            32   31  32 1
            33   31  33 1
            34   33  34 2
            35   33  35 1
            36   35  36 1
            37   31  37 1 #Down
            38   32  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   41  42 1
            43   36  43 1
            44   36  44 1 #Up
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   46  48 2
            49   43  49 2
            50   43  50 1
            51   50  51 1
            52   51  52 1
            53   52  53 2
            54   51  54 1 #Up
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   55  60 1
            62   58  61 1
            63   42  62 1
            64   62  63 2
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   68  70 2
            72   69  71 1
            73   71  72 1
            74   72  73 1
            75   71  74 1 #Down
            76   72  75 2
            77   73  76 1
            78   76  77 1
            79   76  78 1 #Up
            80   77  79 1
            81   77  80 2
            82   79  81 1
            83   67  82 1
            84   67  83 1 #Up
            85   82  84 1
            86   84  85 2
            87   84  86 1
            88   86  87 1 #Up
            89   86  88 1
            90   87  89 1
            91   89  90 1
            92   89  91 1
            93   88  92 1
            94   92  93 2
            95   92  94 1
            96   81  95 1
            97   81  96 1 #Down
            98   95  97 1
            99   95  98 2
            100  97  99 1
            101  99 100 1
            102  99 101 1 #Up
            103 100 102 1
            104 100 103 2
            105 102 104 1
            106 104 105 1
            107 104 106 1 #Down
            108 105 107 1
            109 105 108 2
            110 109 107 1
            111 109 110 1
            112 109 111 1 #Down
            113 110 112 1
            114 110 113 2
            115  94 114 1
            116 114 115 1
            117 115 116 2
            118 115 117 1
            119  94 118 1 #Up
            120 118 119 1
            121 119 120 1
            122 120 121 1
            123 120 122 2
            124 117 123 1
            125 117 124 1 #Up
            126 123 125 1
            127 125 126 2
            128 125 127 1
            129 127 128 1
            130 128  52 1
            131 127 129 1 #Up
            132 129 130 1
            133 130 131 1
            134 131 132 1
            135 132 133 1
            136 133 134 1
            137 130 134 2
            138 131 135 2
            139 135 136 1
            140 136 137 2
            141 137 138 1
            142 132 138 2
///
ENTRY       D12400                      Drug
NAME        Trofinetide (USAN/INN)
FORMULA     C13H21N3O6
EXACT_MASS  315.143
MOL_WEIGHT  315.3223
EFFICACY    Neuroprotectant
COMMENT     Treatment of Rett syndrome
DBLINKS     CAS: 853400-76-7
ATOM        22
            1   C1x C    16.3275  -16.4677
            2   C1x C    16.7480  -17.7290
            3   C1x C    18.1495  -17.7290
            4   C1z C    18.5699  -16.3976
            5   N1y N    17.4487  -15.5567
            6   C5a C    19.7612  -15.6968
            7   N1b N    21.0225  -16.3976
            8   O5a O    19.7612  -14.2953
            9   C1a C    19.5599  -17.3875
            10  C1c C    22.2141  -15.6829
            11  C1b C    23.4183  -16.3518
            12  C6a C    22.1909  -14.2800
            13  O6a O    20.9664  -13.5998
            14  O6a O    23.3909  -13.5604
            15  C1b C    24.6292  -15.6253
            16  C6a C    25.8548  -16.3058
            17  O6a O    27.0352  -15.5975
            18  O6a O    25.8548  -17.7058
            19  C5a C    17.4214  -14.1400
            20  C1b C    16.2023  -13.4671
            21  O5a O    18.6265  -13.4130
            22  N1a N    14.9925  -14.1974
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     6   8 2
            9     4   9 1 #Up
            10    7  10 1
            11   10  11 1
            12   10  12 1 #Down
            13   12  13 2
            14   12  14 1
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19    5  19 1
            20   19  20 1
            21   19  21 2
            22   20  22 1
///
ENTRY       D12401                      Drug
NAME        Uliledlimab (USAN/INN)
FORMULA     C6430H9908N1704O2022S42
EXACT_MASS  144691.3129
MOL_WEIGHT  144780.4041
SEQUENCE    (Heavy chain)
            EVQLQESGPG LVKPSETLSL TCAVSGYSIT SGYYWNWIRQ PPGKKLEWMG YINYGGSNGY
            NPSLKSRITI SRDTSKNQFS LKLSSVTAAD TAVYYCARDY DAYYEALDDW GQGTTVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYA
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTLPPSREE
            MTKNQVSLTC LVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPGK
            (Light chain)
            EIVLSQSPAT LSLSPGERAT LSCRASSRVN YMHWYQQKPG QSPRPWISAT SNLASGVPAR
            FSGSGSGTSY TLTISSLEPE DFAVYYCQQW SSNPPTFGGG TKVEIKRTVA APSVFIFPPS
            DEQLKSGTAS VVCLLNNFYP REAKVQWKVD NALQSGNSQE SVTEQDSKDS TYSLSSTLTL
            SKADYEKHKV YACEVTHQGL SSPVTKSFNR GEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L213, H229-H'229, H232-H'232, H264-H324, H370-H428, H'22-H'96, H'147-H'203, H'223-L'213, H'264-H'324, H'370-H'428, L23-L87, L133-L193, L'23-L'87, L'133-L'193)
  TYPE      Peptide
EFFICACY    Antineoplastic, Immunomodulator, Anti-CD73 antibody
COMMENT     Monoclonal antibody
TARGET      NT5E (CD73) [HSA:4907] [KO:K19970]
DBLINKS     CAS: 2378407-27-1
///
ENTRY       D12402                      Drug
NAME        Zinpentraxin alfa (USAN)
FORMULA     C5355H8130N1360O1515S15
EXACT_MASS  116209.6749
MOL_WEIGHT  116281.0287
EFFICACY    Antifibrotic
COMMENT     Treatment of idopathic pulmonary fibrosis and myelofibrosis
TARGET      APCS (SAP) [HSA:325] [KO:K23267]
DBLINKS     CAS: 1387453-03-3
///
ENTRY       D12403                      Drug
NAME        Venlafaxine besylate monohydrate;
            Venlafaxine besylate (TN)
FORMULA     C17H27NO2. C6H6O3S. H2O
EXACT_MASS  453.2185
MOL_WEIGHT  453.5921
CLASS       Neuropsychiatric agent
             DG01658  Serotonin and norepinephrine reuptake inhibitor (SNRI)
            Metabolizing enzyme substrate
             DG01644  CYP2D6 substrate
             DG01633  CYP3A/CYP3A4 substrate
              DG02913  CYP3A4 substrate
REMARK      ATC code: N06AX16
            Chemical structure group: DG00959
            Product (DG00959): D00821<JP/US> D12403<US>
EFFICACY    Antidepressant, Serotonin-noradrenaline reuptake inhibitor (SNRI)
  DISEASE   Major depressive disorder [DS:H01646]
            Generalized anxiety disorder [DS:H01662]
COMMENT     serotonin norepinephrine reuptake inhibitor (SNRI)
TARGET      SLC6A4 (HTT) [HSA:6532] [KO:K05037]
            SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
METABOLISM  Enzyme: CYP2D6 [HSA:1565]; CYP3A4 [HSA:1576]
INTERACTION  
DBLINKS     CAS: 609345-59-7
ATOM        31
            1   C8x C     8.5191  -16.8517
            2   C8y C     8.5191  -18.2559
            3   C8x C     9.7830  -18.9581
            4   C8x C    10.9766  -18.2559
            5   C8y C    10.9766  -16.8517
            6   C8x C     9.7830  -16.1496
            7   C1x C    13.4340  -18.2559
            8   C1z C    13.4340  -16.8517
            9   C1c C    12.1702  -16.1496
            10  C1x C    14.6276  -18.9581
            11  C1x C    15.8213  -18.2559
            12  C1x C    15.8213  -16.8517
            13  C1x C    14.6276  -16.1496
            14  O2a O     7.3255  -18.9581
            15  C1a C     6.1319  -18.2559
            16  C1b C    12.1702  -14.7453
            17  O1a O    13.4340  -15.4474
            18  N1c N    10.9766  -14.0432
            19  C1a C     9.7830  -14.7453
            20  C1a C    10.9766  -12.6389
            21  C8x C    17.5000  -16.8700
            22  C8x C    17.5000  -18.2700
            23  C8x C    18.7124  -18.9700
            24  C8x C    19.9249  -18.2700
            25  C8x C    19.9249  -16.8700
            26  C8y C    18.7124  -16.1700
            27  S4a S    18.7124  -14.7702
            28  O1d O    17.3124  -14.7702
            29  O1d O    20.1124  -14.7702
            30  O1d O    18.7124  -13.3702
            31  O0  O    22.3300  -17.6400
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17    9  16 1
            18    8  17 1
            19   16  18 1
            20   18  19 1
            21   18  20 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1
            28   26  27 1
            29   27  28 2
            30   27  29 2
            31   27  30 1
///
ENTRY       D12404                      Drug
NAME        Tasurgratinib (INN)
FORMULA     C32H37N5O6
EXACT_MASS  587.2744
MOL_WEIGHT  587.6661
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03234
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR2 (CD332) [HSA:2263] [KO:K05093]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
INTERACTION  
DBLINKS     CAS: 1622204-21-0
ATOM        43
            1   N1y N    11.1769  -18.4355
            2   C1x C    11.1769  -16.9690
            3   C1x C    12.4339  -16.2707
            4   C1y C    13.6210  -16.9690
            5   C1x C    13.6210  -18.4355
            6   C1x C    12.4339  -19.1338
            7   C1b C     9.9898  -19.1338
            8   C1b C     8.8026  -18.4355
            9   C8y C    14.8081  -16.2707
            10  C8x C    14.8081  -14.8741
            11  C8x C    16.0651  -14.1758
            12  C8y C    17.2522  -14.8741
            13  C8x C    17.2522  -16.2707
            14  C8x C    16.0651  -16.9690
            15  C5a C    18.5092  -14.1758
            16  O1a O     7.5875  -19.1239
            17  O5a O    18.5263  -12.7792
            18  N1b N    19.7085  -14.8914
            19  C8y C    19.7085  -16.2881
            20  N5x N    18.4975  -16.9873
            21  C8x C    18.4975  -18.3839
            22  C8x C    19.7071  -19.0822
            23  C8y C    20.9181  -18.3830
            24  C8x C    20.9181  -16.9864
            25  O2a O    22.0941  -19.0620
            26  C8y C    23.2850  -18.3742
            27  C8x C    24.4703  -19.0586
            28  C8y C    25.6799  -18.3602
            29  C8y C    25.6799  -16.9636
            30  C8x C    24.4945  -16.2794
            31  C8y C    23.2850  -16.9776
            32  O2a O    22.0513  -16.2652
            33  C1b C    22.0513  -14.8686
            34  C1b C    23.2728  -14.1633
            35  C8x C    27.0080  -18.7919
            36  C8x C    27.8291  -17.6619
            37  N4y N    27.0081  -16.5321
            38  C5a C    27.4365  -15.2142
            39  N1b N    28.8114  -14.9222
            40  O5a O    26.5115  -14.1867
            41  C1a C    29.7711  -15.9887
            42  O2a O    23.2732  -12.7404
            43  C1a C    24.4609  -12.0548
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    8  16 1
            18   15  17 2
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   23  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   28  35 1
            39   35  36 2
            40   36  37 1
            41   29  37 1
            42   37  38 1
            43   38  39 1
            44   38  40 2
            45   39  41 1
            46   34  42 1
            47   42  43 1
///
ENTRY       D12405                      Drug
NAME        Tasurgratinib succinate (JAN)
FORMULA     (C32H37N5O6)2. (C4H6O4)3
EXACT_MASS  1528.6286
MOL_WEIGHT  1529.5963
CLASS       Antineoplastic
             DG01918  Tyrosine kinase inhibitor
              DG01917  Receptor tyrosine kinase inhibitor
REMARK      Chemical structure group: DG03234
EFFICACY    Antineoplastic, Receptor tyrosine kinase inhibitor
TARGET      FGFR1 (CD331) [HSA:2260] [KO:K04362]
            FGFR2 (CD332) [HSA:2263] [KO:K05093]
            FGFR3 (CD333) [HSA:2261] [KO:K05094]
INTERACTION  
DBLINKS     CAS: 1879965-80-6
ATOM        110
            1   N1y N    13.7462  -18.8041
            2   C1x C    13.7462  -17.3307
            3   C1x C    15.0091  -16.6290
            4   C1y C    16.2019  -17.3307
            5   C1x C    16.2019  -18.8041
            6   C1x C    15.0091  -19.5057
            7   C1b C    12.5534  -19.5057
            8   C1b C    11.3606  -18.8041
            9   C8y C    17.3947  -16.6290
            10  C8x C    17.3947  -15.2258
            11  C8x C    18.5875  -14.5241
            12  C8y C    19.7803  -15.2258
            13  C8x C    19.7803  -16.6290
            14  C8x C    18.5875  -17.3307
            15  C5a C    21.0432  -14.5241
            16  O1a O    10.0977  -19.5057
            17  O5a O    21.1134  -13.1910
            18  N1b N    22.3062  -15.2959
            19  C8y C    22.3062  -16.6992
            20  N5x N    21.0432  -17.4008
            21  C8x C    21.0432  -18.8041
            22  C8x C    22.3062  -19.5057
            23  C8y C    23.4990  -18.8041
            24  C8x C    23.4990  -17.4008
            25  O2a O    24.6918  -19.4356
            26  C8y C    25.8846  -18.7339
            27  C8x C    27.0774  -19.4356
            28  C8y C    28.2702  -18.7339
            29  C8y C    28.2702  -17.3307
            30  C8x C    27.0774  -16.6992
            31  C8y C    25.8846  -17.4008
            32  O2a O    24.6217  -16.6290
            33  C1b C    24.6217  -15.2258
            34  C1b C    25.8144  -14.5241
            35  C8x C    29.6033  -19.1549
            36  C8x C    30.4452  -18.0323
            37  N4y N    29.6033  -16.9097
            38  C5a C    30.0242  -15.5766
            39  N1b N    31.4275  -15.2959
            40  O5a O    29.1121  -14.5943
            41  C1a C    32.3396  -16.3484
            42  O2a O    25.8144  -13.1208
            43  C1a C    27.0072  -12.4192
            44  C6a C    39.1608  -16.8154
            45  C1b C    40.3743  -17.5160
            46  O6a O    37.9473  -17.5160
            47  O6a O    39.1608  -15.4141
            48  C1b C    41.5709  -16.8250
            49  C6a C    42.7594  -17.5111
            50  O6a O    43.9517  -16.8225
            51  O6a O    42.7596  -18.9171
            52  N1y N    13.7462  -18.8041
            53  C1x C    13.7462  -17.3307
            54  C1x C    15.0091  -16.6290
            55  C1y C    16.2019  -17.3307
            56  C1x C    16.2019  -18.8041
            57  C1x C    15.0091  -19.5057
            58  C8y C    17.3947  -16.6290
            59  C8x C    17.3947  -15.2258
            60  C8x C    18.5875  -14.5241
            61  C8y C    19.7803  -15.2258
            62  C8x C    19.7803  -16.6290
            63  C8x C    18.5875  -17.3307
            64  C5a C    21.0432  -14.5241
            65  O5a O    21.1134  -13.1910
            66  N1b N    22.3062  -15.2959
            67  C8y C    22.3062  -16.6992
            68  N5x N    21.0432  -17.4008
            69  C8x C    21.0432  -18.8041
            70  C8x C    22.3062  -19.5057
            71  C8y C    23.4990  -18.8041
            72  C8x C    23.4990  -17.4008
            73  O2a O    24.6918  -19.4356
            74  C8y C    25.8846  -18.7339
            75  C8x C    27.0774  -19.4356
            76  C8y C    28.2702  -18.7339
            77  C8y C    28.2702  -17.3307
            78  C8x C    27.0774  -16.6992
            79  C8y C    25.8846  -17.4008
            80  O2a O    24.6217  -16.6290
            81  C1b C    24.6217  -15.2258
            82  C1b C    25.8144  -14.5241
            83  O2a O    25.8144  -13.1208
            84  C1a C    27.0072  -12.4192
            85  N4y N    29.6033  -16.9097
            86  C8x C    30.4452  -18.0323
            87  C8x C    29.6033  -19.1549
            88  C5a C    30.0242  -15.5766
            89  N1b N    31.4275  -15.2959
            90  C1a C    32.3396  -16.3484
            91  O5a O    29.1121  -14.5943
            92  C1b C    12.5534  -19.5057
            93  C1b C    11.3606  -18.8041
            94  O1a O    10.0977  -19.5057
            95  C6a C    39.1608  -16.8154
            96  C1b C    40.3743  -17.5160
            97  C1b C    41.5709  -16.8250
            98  C6a C    42.7594  -17.5111
            99  O6a O    43.9517  -16.8225
            100 O6a O    42.7596  -18.9171
            101 O6a O    37.9473  -17.5160
            102 O6a O    39.1608  -15.4141
            103 C6a C    39.1608  -16.8154
            104 C1b C    40.3743  -17.5160
            105 C1b C    41.5709  -16.8250
            106 C6a C    42.7594  -17.5111
            107 O6a O    43.9517  -16.8225
            108 O6a O    42.7596  -18.9171
            109 O6a O    37.9473  -17.5160
            110 O6a O    39.1608  -15.4141
BOND        115
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     4   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   12  15 1
            17    8  16 1
            18   15  17 2
            19   15  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   23  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   26  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 1
            38   28  35 1
            39   35  36 2
            40   36  37 1
            41   29  37 1
            42   37  38 1
            43   38  39 1
            44   38  40 2
            45   39  41 1
            46   34  42 1
            47   42  43 1
            48   52  53 1
            49   53  54 1
            50   54  55 1
            51   55  56 1
            52   56  57 1
            53   52  57 1
            54   52  92 1
            55   92  93 1
            56   55  58 1
            57   58  59 2
            58   59  60 1
            59   60  61 2
            60   61  62 1
            61   62  63 2
            62   58  63 1
            63   61  64 1
            64   93  94 1
            65   64  65 2
            66   64  66 1
            67   66  67 1
            68   67  68 2
            69   68  69 1
            70   69  70 2
            71   70  71 1
            72   71  72 2
            73   67  72 1
            74   71  73 1
            75   73  74 1
            76   74  75 2
            77   75  76 1
            78   76  77 2
            79   77  78 1
            80   78  79 2
            81   74  79 1
            82   79  80 1
            83   80  81 1
            84   81  82 1
            85   76  87 1
            86   87  86 2
            87   86  85 1
            88   77  85 1
            89   85  88 1
            90   88  89 1
            91   88  91 2
            92   89  90 1
            93   82  83 1
            94   83  84 1
            95   44  45 1
            96   44  46 1
            97   44  47 2
            98   45  48 1
            99   48  49 1
            100  49  50 1
            101  49  51 2
            102  95  96 1
            103  95 101 1
            104  95 102 2
            105  96  97 1
            106  97  98 1
            107  98  99 1
            108  98 100 2
            109 103 104 1
            110 103 109 1
            111 103 110 2
            112 104 105 1
            113 105 106 1
            114 106 107 1
            115 106 108 2
BRACKET     1     8.4000  -20.7900    8.4000  -11.4100
            1    34.3000  -11.4100   34.3000  -20.7900
            1  2
  ORIGINAL  1    1   2   3   4   5   6   9  10  11  12  13  14  15  17  18  19
            1   20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  42
            1   43  37  36  35  38  39  41  40   7   8  16
  REPEAT    1   52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67
            1   68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83
            1   84  85  86  87  88  89  90  91  92  93  94
            2    36.4700  -19.6000   36.4700  -14.2800
            2    45.2900  -14.2800   45.2900  -19.6000
            2  3
  ORIGINAL  2   44  45  48  49  50  51  46  47
  REPEAT    2   95  96  97  98  99 100 101 102 103 104 105 106 107 108 109 110
///
ENTRY       D12406                      Drug
NAME        Ensovibep (INN);
            Ensovibep (genetical recombination) (JAN)
FORMULA     C3730H6063N1067O1166
EXACT_MASS  84461.7936
MOL_WEIGHT  84511.5005
SEQUENCE    GSDLGKKLLE AARAGQDDEV RELLKAGADV NAKDYFSHTP LHLAARNGHL KIVEVLLKAG
            ADVNAKDFAG KTPLHLAANE GHLEIVEVLL KAGADVNAQD IFGKTPADIA ADAGHEDIAE
            VLQKAAGSPT PTPTTPTPTP TTPTPTPTGS DLGKKLLEAA RAGQDDEVRE LLKAGADVNA
            KDYFSHTPLH LAARNGHLKI VEVLLKAGAD VNAKDFAGKT PLHLAANEGH LEIVEVLLKA
            GADVNAQDIF GKTPADIAAD AGHEDIAEVL QKAAGSPTPT PTTPTPTPTT PTPTPTGSDL
            GKKLLQAARA GQLDEVRELL KAGADVNAKD REGITPLHLA AQHGHLEIVE VLLKAGADVN
            AKDVWGRTPL HLAAWQGHLE IVEVLLKAGA DVNAKDLAGA TPLHVAALYG HLEIVEVLLK
            AGADVNAQDK SGKTPADLAA RAGHQDIAEV LQKAAGSPTP TPTTPTPTPT TPTPTPTGSD
            LGKKLLQAAR AGQLDEVREL LKAGADVNAK DREGKTPLHV AAQEGHLEIV EVLLKAGADV
            NAKDVWGRTP LHLAAWIGHL EIVEVLLKAG ADVNAKDVSG ATPLHAAALH GHLEIVEVLL
            NAGADVNAQD KSGKTPADLA ARAGHQDIAE VLQKAAGSPT PTPTTPTPTP TTPTPTPTGS
            DLGKKLLQAA RAGQLDEVRE LLKAGADVNA KDQEGITPLH VAAHQGHLEI VEVLLKAGAD
            VNAKDVWGRT PLHLAAWRGH LEIVEVLLKA GADVNAKDHA GATPLHAAAL SGHLEIVEVL
            LKAGADVNAQ DKSGKTPADL AARAGHQDIA EVLQAA
  TYPE      Peptide
CLASS       Antiviral
             DG03174  Anti-SARS-CoV-2 agent
EFFICACY    Antiviral
COMMENT     ankyrin repeat
TARGET      SARS-CoV-2 spike glycoprotein [KO:K24152]
DBLINKS     CAS: 2451126-06-8
///
ENTRY       D12407                      Drug
NAME        Eladocagene exuparvovec (USAN/INN);
            Upstaza (TN)
EFFICACY    Nervous system disease agent
COMMENT     Gene therapy product
            Recombinant AAV2 vector containing the human cDNA for the DDC gene
            Treatment of AADC deficiency
TARGET      DDC* [HSA_VAR:1644v1] [HSA:1644] [KO:K01593]
DBLINKS     CAS: 2098615-91-7
///
ENTRY       D12408                      Drug
NAME        Atamparib (USAN/INN)
FORMULA     C20H23F6N7O3
EXACT_MASS  523.1767
MOL_WEIGHT  523.4321
EFFICACY    Antineoplastic, PARP7 inhibitor
TARGET      TIPARP (PARP7) [HSA:25976] [KO:K15259]
DBLINKS     CAS: 2381037-82-5
            PDB-CCD: QO4
ATOM        36
            1   C1b C    13.5800  -14.1400
            2   O2a O    14.7700  -14.8400
            3   C1b C    15.9600  -14.1400
            4   C1b C    17.1500  -14.8400
            5   C5a C    18.3400  -14.1400
            6   N1y N    19.5300  -14.8400
            7   O5a O    18.3400  -12.7400
            8   C1x C    19.5300  -16.2400
            9   C1x C    20.7900  -16.9400
            10  N1y N    21.9800  -16.2400
            11  C1x C    21.9800  -14.8400
            12  C1x C    20.7900  -14.1400
            13  C8y C    23.1700  -16.9400
            14  N5x N    23.1700  -18.3400
            15  C8x C    24.4300  -19.0400
            16  C8y C    25.6200  -18.3400
            17  C8x C    25.6200  -16.9400
            18  N5x N    24.4300  -16.2400
            19  C1d C    26.8100  -19.0400
            20  X   F    28.0700  -19.7400
            21  X   F    26.1100  -20.2300
            22  X   F    27.5100  -17.8500
            23  C1c C    12.3900  -14.8400
            24  N1b N    11.2000  -14.1400
            25  C8y C    10.0100  -14.8400
            26  C8y C     7.5600  -14.8400
            27  N4x N     7.5600  -16.2400
            28  N5x N     8.7500  -16.9400
            29  C8x C    10.0100  -16.2400
            30  C8y C     8.7500  -14.1400
            31  C1d C     8.7500  -12.7400
            32  X   F     7.3500  -12.7400
            33  X   F    10.1500  -12.7400
            34  X   F     8.7500  -11.3400
            35  O5x O     6.3700  -14.1400
            36  C1a C    12.3900  -16.2400
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    6  12 1
            13   10  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24    1  23 1
            25   23  24 1
            26   24  25 1
            27   26  27 1
            28   27  28 1
            29   28  29 2
            30   29  25 1
            31   25  30 2
            32   26  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1
            36   31  34 1
            37   26  35 2
            38   23  36 1 #Down
///
ENTRY       D12409                      Drug
NAME        Barzolvolimab (USAN/INN)
FORMULA     C6436H9922N1708O2011S38
EXACT_MASS  144529.6024
MOL_WEIGHT  144618.3529
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKL SCKASGYTFT DYYINWVRQA PGKGLEWIAR IYPGSGNTYY
            NEKFKGRATL TADKSTSTAY MQLSSLRSED TAVYFCARGV YYFDYWGQGT TVTVSSASTK
            GPSVFPLAPS SKSTSGGTAA LGCLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS
            LSSVVTVPSS SLGTQTYICN VNHKPSNTKV DKKVEPKSCD KTHTCPPCPA PEAQGGPSVF
            LFPPKPKDTL YITREPEVTC VVVDVSHEDP EVKFNWYVDG VEVHNAKTKP REEQYNSTYR
            VVSVLTVLHQ DWLNGKEYKC QVSNKALPAP IEKTISKAKG QPREPQVYTL PPSRDELTKN
            QVSLTCLVKG FYPSDIAVEW ESNGQPENNY KTTPPVLDSD GSFFLYSKLT VDKSRWQQGN
            VFSCSVMHEA LHNHYTQKSL SLSPG
            (Light chain)
            DIVMTQSPSS LSASVGDRVT ITCKASQNVR TNVAWYQQKP GKAPKALIYS ASYRYSGVPD
            RFTGSGSGTD FTLTISSLQP EDFADYFCQQ YNSYPRTFGG GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H143-H199, H219-L214, H225-H'225, H228-H'228, H260-H320, H366-H424, H'22-H'96, H'143-H'199, H'219-L'214, H'260-H'320, H'366-H'424, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Immunomodulator, Anti-KIT antibody
COMMENT     Monoclonal antibody
            Treatment of chronic urticaria
TARGET      KIT (CD117) [HSA:3815] [KO:K05091]
DBLINKS     CAS: 2438203-51-9
///
ENTRY       D12410                      Drug
NAME        Landiolol (USAN/INN)
FORMULA     C25H39N3O8
EXACT_MASS  509.2737
MOL_WEIGHT  509.5925
CLASS       Cardiovascular agent
             DG01466  Adrenergic receptor antagonist
              DG01464  beta-Adrenergic receptor antagonist (Beta blocker)
               DG01461  beta1-Adrenergic receptor antagonist
             DG01653  Antiarrhythmics
              DG01806  Class II antiarrhythmic agent
REMARK      ATC code: C07AB14
            Chemical structure group: DG03235
            Product (DG03235): D01847<JP>
EFFICACY    Antiarrhythmic, beta1-Adrenergic receptor antagonist
COMMENT     Short-term reduction of ventricular rate in patients with supraventricular tachycardia including atrial fibrillation and atrial flutter
TARGET      ADRB1 [HSA:153] [KO:K04141]
INTERACTION  
DBLINKS     CAS: 133242-30-5
ATOM        36
            1   C1y C    11.9083  -18.3527
            2   C1x C    10.9276  -17.3720
            3   O2x O     9.6667  -18.0025
            4   C1z C     9.8769  -19.3334
            5   O2x O    11.2778  -19.5435
            6   C1a C     9.8769  -20.7344
            7   C1a C     8.4759  -19.3334
            8   C8x C    19.1934  -15.5508
            9   C8x C    19.1934  -14.1498
            10  C8y C    17.9325  -16.2513
            11  C8y C    17.9325  -13.4493
            12  C8x C    16.7416  -15.5508
            13  C8x C    16.7416  -14.1498
            14  O2a O    17.9325  -12.0483
            15  C1b C    19.1934  -11.3478
            16  C1c C    20.3842  -12.0483
            17  C1b C    21.5750  -11.3478
            18  N1b N    22.8359  -12.0483
            19  C1b C    24.0267  -11.3478
            20  C1b C    25.2175  -12.0483
            21  O1a O    20.3842  -13.4493
            22  N1b N    26.4084  -11.3478
            23  C5a C    27.6692  -12.0483
            24  O5a O    28.8601  -11.3478
            25  N1y N    27.6692  -13.4493
            26  C1b C    17.9325  -17.6522
            27  C1x C    26.4084  -14.1498
            28  C1x C    26.4084  -15.5508
            29  O2x O    27.6692  -16.2513
            30  C1x C    28.8601  -15.5508
            31  C1x C    28.8601  -14.1498
            32  C1b C    16.7416  -18.3527
            33  C7a C    15.5508  -17.6522
            34  O7a O    14.2899  -18.3527
            35  C1b C    13.0991  -17.6522
            36  O6a O    15.5508  -16.2513
BOND        38
            1     3   4 1
            2     4   5 1
            3     5   1 1
            4    18  19 1
            5    12  13 1
            6    19  20 1
            7    20  22 1
            8    16  21 1 #Down
            9    11  14 1
            10    8   9 2
            11   14  15 1
            12   22  23 1
            13   23  24 2
            14    8  10 1
            15   23  25 1
            16   15  16 1
            17   10  26 1
            18    9  11 1
            19   16  17 1
            20   10  12 2
            21   17  18 1
            22   11  13 2
            23   25  27 1
            24   27  28 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28   31  25 1
            29    4   6 1
            30   26  32 1
            31   32  33 1
            32    4   7 1
            33   33  34 1
            34    1   2 1
            35   34  35 1
            36    2   3 1
            37   33  36 2
            38    1  35 1 #Up
///
ENTRY       D12411                      Drug
NAME        Emavusertib (USAN/INN)
FORMULA     C24H25N7O5
EXACT_MASS  491.1917
MOL_WEIGHT  491.4992
REMARK      Chemical structure group: DG03236
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
COMMENT     Treatment of hematologic malignancies
TARGET      IRAK4 [HSA:51135] [KO:K04733]
DBLINKS     CAS: 1801344-14-8
            PDB-CCD: FJ0
ATOM        36
            1   C8x C    19.0400  -15.2600
            2   C8y C    19.0400  -16.6600
            3   C8y C    20.2524  -17.3600
            4   N5x N    21.4649  -16.6600
            5   C8y C    21.4649  -15.2600
            6   C8y C    20.2524  -14.5600
            7   N5x N    22.5053  -14.3232
            8   C8y C    21.9359  -13.0442
            9   O2x O    20.5435  -13.1906
            10  N1y N    22.6398  -11.8253
            11  C1x C    24.0100  -11.8256
            12  C1x C    24.7102  -10.6133
            13  O2x O    24.0105   -9.4007
            14  C1x C    22.6403   -9.4004
            15  C1x C    21.9401  -10.6127
            16  N1y N    20.2524  -18.7598
            17  C1x C    19.1052  -19.5935
            18  C1x C    19.5436  -20.9423
            19  C1y C    20.9618  -20.9421
            20  C1x C    21.3999  -19.5933
            21  N1b N    17.8276  -17.3600
            22  C5a C    16.6321  -16.6696
            23  C8y C    15.4447  -17.3551
            24  O5a O    16.6320  -15.2603
            25  N5x N    14.1240  -16.9748
            26  C8y C    13.3511  -18.1118
            27  O2x O    14.1936  -19.1983
            28  C8x C    15.4873  -18.7328
            29  C8y C    11.9702  -18.1552
            30  C8x C    11.2487  -16.9301
            31  C8y C     9.8487  -16.9418
            32  N5x N     9.1588  -18.1600
            33  C8x C     9.8798  -19.3851
            34  C8x C    11.2798  -19.3734
            35  C1a C     9.1435  -15.7433
            36  O1a O    21.7677  -22.0517
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    6   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24    2  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   23  28 2
            33   26  29 1
            34   29  30 2
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   29  34 1
            40   31  35 1
            41   19  36 1 #Down
///
ENTRY       D12412                      Drug
NAME        Emavusertib hydrochloride (USAN)
FORMULA     C24H25N7O5. HCl
EXACT_MASS  527.1684
MOL_WEIGHT  527.9601
REMARK      Chemical structure group: DG03236
EFFICACY    Antineoplastic, Serine/threonine kinase inhibitor
COMMENT     Treatment of hematologic malignancies
TARGET      IRAK4 [HSA:51135] [KO:K04733]
DBLINKS     CAS: 2376399-42-5
ATOM        37
            1   C8x C    20.8035  -15.5501
            2   C8y C    20.8035  -16.9510
            3   C8y C    21.9943  -17.6514
            4   N5x N    23.1850  -16.9510
            5   C8y C    23.1850  -15.5501
            6   C8y C    21.9943  -14.7796
            7   N5x N    24.2357  -14.5694
            8   C8y C    23.6754  -13.3086
            9   O2x O    22.2744  -13.4487
            10  N1y N    24.3758  -12.0478
            11  C1x C    25.7767  -12.0478
            12  C1x C    26.4772  -10.8570
            13  O2x O    25.7767   -9.6663
            14  C1x C    24.3758   -9.6663
            15  C1x C    23.6754  -10.8570
            16  N1y N    21.9943  -19.0524
            17  C1x C    20.8735  -19.8929
            18  C1x C    21.2938  -21.2238
            19  C1y C    22.6947  -21.2238
            20  C1x C    23.1150  -19.8929
            21  N1b N    19.5427  -17.6514
            22  C5a C    18.3519  -16.9510
            23  C8y C    17.1611  -17.6514
            24  O5a O    18.3519  -15.5501
            25  N5x N    15.8303  -17.2312
            26  C8y C    15.0598  -18.3519
            27  O2x O    15.9003  -19.4726
            28  C8x C    17.2312  -18.9823
            29  C8y C    13.6589  -18.4219
            30  C8x C    12.9584  -17.1611
            31  C8y C    11.5575  -17.2312
            32  N5x N    10.8570  -18.4219
            33  C8x C    11.5575  -19.6828
            34  C8x C    13.0284  -19.6127
            35  C1a C    10.8570  -15.9704
            36  O1a O    23.5353  -22.3445
            37  X   Cl   15.1200  -10.7800
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    6   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24    2  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 2
            30   26  27 1
            31   27  28 1
            32   23  28 2
            33   26  29 1
            34   29  30 2
            35   30  31 1
            36   31  32 2
            37   32  33 1
            38   33  34 2
            39   29  34 1
            40   31  35 1
            41   19  36 1 #Down
///
ENTRY       D12413                      Drug
NAME        Glenzocimab (USAN/INN)
FORMULA     C2126H3290N574O683S15
EXACT_MASS  48269.6166
MOL_WEIGHT  48299.2818
SEQUENCE    (Heavy chain)
            QVQLVQSGAE VKKPGASVKV SCKASGYTFT SYNMHWVRQA PGQGLEWMGG IYPGNGDTSY
            NQKFQGRVTM TRDTSTSTVY MELSSLRSED TAVYYCARGT VVGDWYFDVW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKKVEP KSCDKTH
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRSSQSLE NSNGNTYLNW YQQKPGKAPK LLIYRVSNRF
            SGVPSRFSGS GSGTDFTFTI SSLQPEDIAT YYCLQLTHVP WTFGQGTKVE ITRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H147-H203, H223-L219, L23-L93, L139-L199)
  TYPE      Peptide
EFFICACY    Immunomodulator, Anti-platetet glycoprotein VI antibody
COMMENT     Monoclonal antibody
            Treatment of the acute phase of ischemic stroke
TARGET      GP6 [HSA:51206] [KO:K06264]
DBLINKS     CAS: 2101829-58-5
///
ENTRY       D12414                      Drug
NAME        Ivospemin (USAN/INN)
FORMULA     C16H38N4O2
EXACT_MASS  318.2995
MOL_WEIGHT  318.4985
REMARK      Chemical structure group: DG03237
EFFICACY    Antineoplastic
COMMENT     Spermine analogue [CPD:C00750]
            Treatment of pancreatic cancer
DBLINKS     CAS: 748119-79-1
ATOM        22
            1   C1a C     4.9700  -15.4700
            2   C1b C     6.1824  -14.7700
            3   N1b N     7.3949  -15.4700
            4   C1b C     8.6073  -14.7700
            5   C1b C     9.8197  -15.4700
            6   C1c C    11.0322  -14.7700
            7   C1b C    12.2446  -15.4700
            8   N1b N    13.4570  -14.7700
            9   C1b C    14.6695  -15.4700
            10  C1b C    15.8819  -14.7700
            11  C1b C    17.0944  -15.4700
            12  C1b C    18.3068  -14.7700
            13  N1b N    19.5192  -15.4700
            14  C1b C    20.7317  -14.7700
            15  C1c C    21.9441  -15.4700
            16  C1b C    23.1565  -14.7700
            17  C1b C    24.3690  -15.4700
            18  N1b N    25.5814  -14.7700
            19  C1b C    26.7938  -15.4700
            20  C1a C    28.0063  -14.7700
            21  O1a O    11.0322  -13.3703
            22  O1a O    21.9441  -16.8696
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  21 1 #Down
            21   15  22 1 #Down
///
ENTRY       D12415                      Drug
NAME        Ivospemin hydrochloride (USAN)
FORMULA     C16H42N4O2. 4Cl
EXACT_MASS  462.2062
MOL_WEIGHT  464.3423
REMARK      Chemical structure group: DG03237
EFFICACY    Antineoplastic
COMMENT     Treatment of pancreatic cancer
DBLINKS     CAS: 259657-09-5
ATOM        26
            1   C1a C     7.1409  -16.3120
            2   C1b C     8.3310  -15.6119
            3   N1b N     9.5912  -16.3120 #+
            4   C1b C    10.7813  -15.6119
            5   C1b C    11.9715  -16.3120
            6   C1c C    13.2316  -15.6119
            7   C1b C    14.4218  -16.3120
            8   N1b N    15.6119  -15.6119 #+
            9   C1b C    16.8721  -16.3120
            10  C1b C    18.0623  -15.6119
            11  C1b C    19.2524  -16.3120
            12  C1b C    20.5126  -15.6119
            13  N1b N    21.7027  -16.3120 #+
            14  C1b C    22.8929  -15.6119
            15  C1c C    24.0830  -16.3120
            16  C1b C    25.3432  -15.6119
            17  C1b C    26.5333  -16.3120
            18  N1b N    27.7235  -15.6119 #+
            19  C1b C    28.9836  -16.3120
            20  C1a C    30.1738  -15.6119
            21  O1a O    13.2316  -14.2118
            22  O1a O    24.0830  -17.7122
            23  X   Cl   27.6500  -17.9200 #-
            24  X   Cl   21.6300  -14.0700 #-
            25  X   Cl   15.5400  -17.9200 #-
            26  X   Cl    9.4500  -14.0700 #-
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6  21 1 #Down
            21   15  22 1 #Down
///
ENTRY       D12416                      Drug
NAME        Petosemtamab (USAN/INN)
FORMULA     C6479H9972N1714O2040S46
EXACT_MASS  145899.6411
MOL_WEIGHT  145989.7528
SEQUENCE    (Heavy chain)
            EVQLVQSGSK LKKPGASVKV SCKASGYTFT SYTMNWVRQA PGQGLEWMGW INTDTGDPTY
            AQGFTGRFVF SLDTSVSTAF LQINSLKAED TAVYYCARGD CDSTSCYRYS YGYEDYWGQG
            TLVTVSSAST KGPSVFPLAP SSKSTSGGTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF
            PAVLQSSGLY SLSSVVTVPS SSLGTQTYIC NVNHKPSNTK VDKRVEPKSC DKTHTCPPCP
            APELLGGPSV FLFPPKPKDT LMISRTPEVT CVVVDVSHED PEVKFNWYVD GVEVHNAKTK
            PREEQYNSTY RVVSVLTVLH QDWLNGKEYK CKVSNKALPA PIEKTISKAK GQPREPQVYT
            KPPSREEMTK NQVSLKCLVK GFYPSDIAVE WESNGQPENN YKTTPPVLDS DGSFFLYSKL
            TVDKSRWQQG NVFSCSVMHE ALHNHYTQKS LSLSP
            (heavy chain)
            XVQLVQSGSE LKKPGASVKI SCKASGYDFT NYAMNWVRQA PGHGLEWMGW INANTGDPTY
            AQGFTGRFVF SLDTSVSTAY LQISSLKAED SAVYYCTRER FLEWLHFDYW GQGTLVTVSS
            ASTKGPSVFP LAPSSKSTSG GTAALGCLVK DYFPEPVTVS WNSGALTSGV HTFPAVLQSS
            GLYSLSSVVT VPSSSLGTQT YICNVNHKPS NTKVDKRVEP KSCDKTHTCP PCPAPELLGG
            PSVFLFPPKP KDTLMISRTP EVTCVVVDVS HEDPEVKFNW YVDGVEVHNA KTKPREEQYN
            STYRVVSVLT VLHQDWLNGK EYKCKVSNKA LPAPIEKTIS KAKGQPREPQ VYTDPPSREE
            MTKNQVSLTC EVKGFYPSDI AVEWESNGQP ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW
            QQGNVFSCSV MHEALHNHYT QKSLSLSPG
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SYLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN 	RGEC
            (Disulfide bridge: H22-H96, H101-H106, H154-H210, H230-L214, H236-h229, H239-h232, H271-H331, H377-H435, h22-h96, h147-h203, h223-L'214, h264-h324, h370-h428, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; bispecific antibody
            Treatment of cancer
TARGET      EGFR [HSA:1956] [KO:K04361]
            LGR5 [HSA:8549] [KO:K04308]
DBLINKS     CAS: 2213450-26-9
///
ENTRY       D12417                      Drug
NAME        Siremadlin (USAN/INN)
FORMULA     C26H24Cl2N6O4
EXACT_MASS  554.1236
MOL_WEIGHT  555.4126
REMARK      Chemical structure group: DG03238
EFFICACY    Antineoplasitc, MDM2 inhibitor
TARGET      MDM2 [HSA:4193] [KO:K06643]
DBLINKS     CAS: 1448867-41-1
            PDB-CCD: 9QW
ATOM        38
            1   C8y C    13.5800  -10.9200
            2   C8y C    13.5800   -9.5200
            3   C5x C    14.9100   -9.1000
            4   N1y N    15.7500  -10.2200
            5   C1y C    14.9100  -11.3400
            6   N4y N    12.2500  -11.3400
            7   C8y C    11.4100  -10.2200
            8   N5x N    12.2500   -9.1000
            9   C8y C    10.0100  -10.2200
            10  C8x C     9.3100  -11.4100
            11  N5x N     7.9100  -11.4100
            12  C8y C     7.2100  -10.2200
            13  N5x N     7.9100   -9.0300
            14  C8y C     9.3100   -9.0300
            15  O2a O     5.8100  -10.2200
            16  C1a C     5.1100  -11.4100
            17  O2a O    10.0100   -7.8400
            18  C1a C    11.4100   -7.8400
            19  C1c C    11.8300  -12.6700
            20  C1a C    10.4300  -12.9500
            21  C1a C    12.7400  -13.7200
            22  C8y C    17.1500  -10.2200
            23  O5x O    15.3300   -7.7700
            24  C8y C    17.8500   -9.0300
            25  N4y N    19.2500   -9.0300
            26  C8x C    19.9500  -10.2200
            27  C8y C    19.2500  -11.4100
            28  C8x C    17.8500  -11.4100
            29  C8y C    15.3300  -12.6700
            30  C8x C    16.7300  -12.9500
            31  C8x C    17.1500  -14.2800
            32  C8y C    16.1700  -15.3300
            33  C8x C    14.8400  -15.0500
            34  C8x C    14.4200  -13.7200
            35  X   Cl   16.5900  -16.6600
            36  O5x O    17.1500   -7.8400
            37  C1a C    19.9500   -7.8400
            38  X   Cl   19.9500  -12.6000
BOND        42
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     2   8 1
            10    7   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   14  17 1
            20   17  18 1
            21    6  19 1
            22   19  20 1
            23   19  21 1
            24    4  22 1
            25    3  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   22  28 2
            32    5  29 1 #Up
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   32  35 1
            40   24  36 2
            41   25  37 1
            42   27  38 1
///
ENTRY       D12418                      Drug
NAME        Siremadlin succinate (USAN)
FORMULA     C26H24Cl2N6O4. C4H6O4
EXACT_MASS  672.1502
MOL_WEIGHT  673.5006
REMARK      Chemical structure group: DG03238
EFFICACY    Antineoplasitc, MDM2 inhibitor
TARGET      MDM2 [HSA:4193] [KO:K06643]
DBLINKS     CAS: 1638193-48-2
ATOM        46
            1   C8y C    19.7426  -14.6841
            2   C8y C    19.7426  -13.2789
            3   C5x C    21.0775  -12.8574
            4   N1y N    21.9206  -13.9815
            5   C1y C    21.0775  -15.1056
            6   N4y N    18.4077  -15.1056
            7   C8y C    17.5646  -13.9815
            8   N5x N    18.4077  -12.8574
            9   C8y C    16.1595  -13.9815
            10  C8x C    15.4569  -15.1759
            11  N5x N    14.0518  -15.1759
            12  C8y C    13.2789  -13.9815
            13  N5x N    14.0518  -12.7871
            14  C8y C    15.4569  -12.7871
            15  O2a O    11.8738  -13.9815
            16  C1a C    11.1712  -15.1759
            17  O2a O    16.1595  -11.5927
            18  C1a C    17.5646  -11.5927
            19  C1c C    17.9862  -16.4405
            20  C1a C    16.5810  -16.7215
            21  C1a C    18.8995  -17.4944
            22  C8y C    23.3257  -13.9815
            23  O5x O    21.4990  -11.5225
            24  C8y C    24.0283  -12.7871
            25  N4y N    25.4335  -12.7871
            26  C8x C    26.1360  -13.9815
            27  C8y C    25.4335  -15.1759
            28  C8x C    24.0283  -15.1759
            29  C8y C    21.4990  -16.4405
            30  C8x C    22.9042  -16.7215
            31  C8x C    23.3257  -18.0564
            32  C8y C    22.3421  -19.1103
            33  C8x C    21.0072  -18.8293
            34  C8x C    20.5857  -17.4944
            35  X   Cl   22.7637  -20.4452
            36  O5x O    23.3257  -11.5927
            37  C1a C    26.1360  -11.5927
            38  X   Cl   26.1360  -16.3702
            39  C6a C    28.5600  -18.4100
            40  C1b C    29.7724  -19.1100
            41  O6a O    27.3476  -19.1100
            42  O6a O    28.5600  -17.0100
            43  C1b C    30.9679  -18.4196
            44  C6a C    32.1553  -19.1051
            45  O6a O    33.3465  -18.4171
            46  O6a O    32.1555  -20.5098
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     2   8 1
            10    7   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   14  17 1
            20   17  18 1
            21    6  19 1
            22   19  20 1
            23   19  21 1
            24    4  22 1
            25    3  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   22  28 2
            32    5  29 1 #Up
            33   29  30 2
            34   30  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   29  34 1
            39   32  35 1
            40   24  36 2
            41   25  37 1
            42   27  38 1
            43   39  40 1
            44   39  41 1
            45   39  42 2
            46   40  43 1
            47   43  44 1
            48   44  45 1
            49   44  46 2
///
ENTRY       D12419                      Drug
NAME        Ziftomenib (USAN/INN)
FORMULA     C33H42F3N9O2S2
EXACT_MASS  717.2855
MOL_WEIGHT  717.8709
EFFICACY    Antineoplastic, Menin-MLL interaction inhibitor
COMMENT     Treatment of acute myeloid leukemia
TARGET      MEN1 [HSA:4221] [KO:K14970]
DBLINKS     CAS: 2134675-36-6
ATOM        49
            1   C1x C    18.2700  -13.3000
            2   N1y N    18.2700  -14.7000
            3   C1x C    17.0800  -15.4000
            4   C1x C    15.8200  -14.7000
            5   C1y C    15.8200  -13.3000
            6   C1x C    17.0800  -12.6000
            7   C1b C    19.4600  -15.4000
            8   C8y C    20.6500  -14.7000
            9   C8x C    20.6500  -13.3000
            10  C8x C    21.9100  -12.6000
            11  C8y C    23.1000  -13.3000
            12  C8y C    23.1000  -14.7000
            13  C8y C    21.9100  -15.4000
            14  C1a C    21.9100  -16.8000
            15  N4y N    24.4300  -12.8800
            16  C8y C    25.2700  -14.0000
            17  C8x C    24.4300  -15.1200
            18  C3b C    26.6700  -14.0000
            19  N3a N    28.0700  -14.0000
            20  C1b C    24.8500  -11.5500
            21  C1c C    26.2500  -11.2700
            22  C1a C    27.1600  -12.3200
            23  N1y N    26.6700   -9.9400
            24  C1x C    25.7600   -8.8900
            25  C1x C    26.1800   -7.5600
            26  N1y N    27.5100   -7.2800
            27  C1x C    28.4900   -8.3300
            28  C1x C    28.0000   -9.6600
            29  S4a S    27.9300   -5.9500
            30  C1a C    28.3500   -4.6200
            31  O3c O    29.3300   -6.3000
            32  O3c O    26.6000   -5.6000
            33  N1b N    14.6300  -12.6000
            34  C8y C    14.6300  -11.2000
            35  C8y C    13.4400  -10.5000
            36  C8y C    13.4400   -9.1000
            37  N5x N    14.6300   -8.4000
            38  C8y C    15.8200   -9.1000
            39  N5x N    15.8200  -10.5000
            40  N1b N    17.0100   -8.4000
            41  C1a C    18.2000   -9.1000
            42  C8x C    12.1100  -10.9200
            43  C8y C    11.2700   -9.8000
            44  S2x S    12.1100   -8.6800
            45  C1b C     9.8700   -9.8000
            46  C1d C     9.1700   -8.6100
            47  X   F    10.3600   -7.9100
            48  X   F     7.9800   -9.3100
            49  X   F     8.4700   -7.3500
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   16  18 1
            21   18  19 3
            22   15  20 1
            23   20  21 1
            24   21  22 1 #Up
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  28 1
            32   26  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
            36    5  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   34  39 1
            44   38  40 1
            45   40  41 1
            46   35  42 1
            47   42  43 2
            48   43  44 1
            49   36  44 1
            50   43  45 1
            51   45  46 1
            52   46  47 1
            53   46  48 1
            54   46  49 1
///
ENTRY       D12420                      Drug
NAME        Licaminlimab (USAN/INN)
FORMULA     C1175H1788N322O374S10
EXACT_MASS  26712.7998
MOL_WEIGHT  26729.3522
SEQUENCE    MEIVMTQSPS TLSASVGDRV IITCQSSQSV YGNIWMAWYQ QKPGRAPKLL IYQASKLASG
            VPSRFSGSGS GAEFTLTISS LQPDDFATYY CQGNFNTGDR YAFGQGTKLT VLGGGGGSGG
            GGSGGGGSGG GGSEVQLVES GGGSVQPGGS LRLSCTASGF TISRSYWICW VRQAPGKGLE
            WVGCIYGDND ITPLYANWAK GRFTISRDTS KNTVYLQMNS LRAEDTATYY CARLGYADYA
            YDLWGQGTTV TVSS
            (Disulfide bridge: 24-91, 155-231, 169-184)
  TYPE      Peptide
EFFICACY    Anti-inflammatory, Immunomodulator, Anti-TNF-alpha antibody
COMMENT     Monoclonal antibody
            Treatment of uveitis and dry eye
TARGET      TNF (TNFA, TNFSF2) [HSA:7124] [KO:K03156]
DBLINKS     CAS: 1688648-13-6
///
ENTRY       D12421                      Drug
NAME        Freeze-dried activated human blood coagulation factor VII concentrate containing factor X;
            Byclot (TN)
REMARK      Therapeutic category: 6343
            ATC code: B02BD03
            Product: D12421<JP>
EFFICACY    Bleeding suppressant, Replenisher (coagulation factor)
INTERACTION  
///
ENTRY       D12422                      Drug
NAME        Selnoflast (USAN/INN)
FORMULA     C20H29N3O3S
EXACT_MASS  391.193
MOL_WEIGHT  391.5276
REMARK      Chemical structure group: DG03239
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammatory conditions
TARGET      NLRP3 [HSA:114548] [KO:K12800]
DBLINKS     CAS: 2260969-36-4
ATOM        27
            1   C8y C    20.9300  -11.5500
            2   C8y C    20.9300  -12.9500
            3   C8y C    22.1424  -13.6500
            4   C8y C    23.3549  -12.9500
            5   C8x C    23.3549  -11.5500
            6   C8y C    22.1424  -10.8500
            7   C1x C    22.4335  -15.0194
            8   C1x C    23.8259  -15.1658
            9   C1x C    24.3953  -13.8868
            10  C1x C    21.8514   -9.4806
            11  C1x C    20.4590   -9.3342
            12  C1x C    19.8896  -10.6132
            13  N1b N    19.7176  -13.6500
            14  C5a C    18.5221  -12.9596
            15  N1b N    17.3347  -13.6451
            16  O5a O    18.5220  -11.5503
            17  S4a S    16.1435  -12.9571
            18  C1y C    14.9540  -13.6438
            19  C1x C    13.7639  -12.9565
            20  C1x C    12.5513  -13.6563
            21  N1y N    12.5511  -15.0563
            22  C1x C    13.7413  -15.7436
            23  C1x C    14.9538  -15.0438
            24  C1b C    11.3256  -15.7638
            25  C1a C    10.1182  -15.0666
            26  O3c O    15.4435  -11.7447
            27  O3c O    16.8435  -11.7447
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    4   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14    1  12 1
            15    2  13 1
            16   13  14 1
            17   14  15 1
            18   14  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   17  26 2
            30   17  27 2
///
ENTRY       D12423                      Drug
NAME        Selnoflast potassium (USAN)
FORMULA     C20H28N3O3S. K
EXACT_MASS  429.1488
MOL_WEIGHT  429.6179
REMARK      Chemical structure group: DG03239
EFFICACY    Anti-inflammatory
COMMENT     Treatment of inflammatory conditions
TARGET      NLRP3 [HSA:114548] [KO:K12800]
DBLINKS     CAS: 2260969-37-5
ATOM        28
            1   C8y C    22.3020  -14.9612
            2   C8y C    22.3020  -16.3595
            3   C8y C    23.4905  -17.0586
            4   C8y C    24.7489  -16.3595
            5   C8x C    24.7489  -14.9612
            6   C8y C    23.4905  -14.1922
            7   C1x C    23.7702  -18.3869
            8   C1x C    25.1684  -18.5267
            9   C1x C    25.7976  -17.2683
            10  C1x C    23.2109  -12.8639
            11  C1x C    21.8126  -12.7240
            12  C1x C    21.2533  -13.9824
            13  N1b N    21.1135  -17.0586
            14  C5a C    19.8551  -16.3595
            15  N1b N    18.6666  -17.0586 #-
            16  O5a O    19.8551  -14.9612
            17  S4a S    17.4781  -16.3595
            18  C1y C    16.2896  -17.0586
            19  C1x C    15.1010  -16.3595
            20  C1x C    13.9125  -17.0586
            21  N1y N    13.9125  -18.4568
            22  C1x C    15.1010  -19.1560
            23  C1x C    16.2896  -18.4568
            24  C1b C    12.6541  -19.1560
            25  C1a C    11.4656  -18.4568
            26  O3c O    16.7789  -15.1010
            27  O3c O    18.1772  -15.1010
            28  Z   K    18.6900  -19.3200 #+
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    4   9 1
            11    6  10 1
            12   10  11 1
            13   11  12 1
            14    1  12 1
            15    2  13 1
            16   13  14 1
            17   14  15 1
            18   14  16 2
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   17  26 2
            30   17  27 2
///
ENTRY       D12424                      Drug
NAME        Davutamig (USAN)
FORMULA     C6427H9906N1700O2030S45
EXACT_MASS  144821.1604
MOL_WEIGHT  144910.5195
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGTSLRL SCAASGFTFD DYAMHWVRQA PGKGLEWVSG ITWNSYNIDY
            ADSVKGRFTI SRDNAKNSLY LQMNSLRAED TALYYCAKDD DYSNYVYFDY WGQGTLVTVS
            SASTKGPSVF PLAPCSRSTS ESTAALGCLV KDYFPEPVTV SWNSGALTSG VHTFPAVLQS
            SGLYSLSSVV TVPSSSLGTK TYTCNVDHKP SNTKVDKRVE SKYGPPCPPC PAPEFLGGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSQE DPEVQFNWYV DGVEVHNAKT KPREEQFNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKGLP SSIEKTISKA KGQPREPQVY TLPPSQEEMT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSR LTVDKSRWQE
            GNVFSCSVMH EALHNHYTQK SLSLSLGK
            (heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFIVT TNYMTWLRQA PGKGLEWVSL IYSSGHTYYA
            DSVKGRFTIS RHNSKNTLYL QMDSLRAEDT AVYYCASAFA ADVFDIWGQG TMVTVSSAST
            KGPSVFPLAP CSRSTSESTA ALGCLVKDYF PEPVTVSWNS GALTSGVHTF PAVLQSSGLY
            SLSSVVTVPS SSLGTKTYTC NVDHKPSNTK VDKRVESKYG PPCPPCPAPE FLGGPSVFLF
            PPKPKDTLMI SRTPEVTCVV VDVSQEDPEV QFNWYVDGVE VHNAKTKPRE EQFNSTYRVV
            SVLTVLHQDW LNGKEYKCKV SNKGLPSSIE KTISKAKGQP REPQVYTLPP SQEEMTKNQV
            SLTCLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS FFLYSRLTVD KSRWQEGNVF
            SCSVMHEALH NRFTQKSLSL SPGK
            (Lihgt chain)
            DIQMTQSPSS LSASVGDRVT ITCRASQSIS SYLNWYQQKP GKAPKLLIYA ASSLQSGVPS
            RFSGSGSGTD FTLTISSLQP EDFATYYCQQ SYSTPPITFG QGTRLEIKRT VAAPSVFIFP
            PSDEQLKSGT ASVVCLLNNF YPREAKVQWK VDNALQSGNS QESVTEQDSK DSTYSLSSTL
            TLSKADYEKH KVYACEVTHQ GLSSPVTKSF NRGEC
            (Disulfide bridge: H22-H96, H135-L215, H148-H204, H227-h223, H230-h226, H262-H322, H368-H426, h22-h95, h131-L'215, h114-h200, h258-h318, h364-h422, L23-L88, L135-L195, L'23-L'88, L'135-L'195)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody; biparatopic antibody
TARGET      MET [HSA:4233] [KO:K05099]
DBLINKS     CAS: 2648058-48-2
///
ENTRY       D12425                      Drug
NAME        Deupirfenidone (USAN)
FORMULA     C12H11NO
EXACT_MASS  188.1029
MOL_WEIGHT  185.2218
EFFICACY    Antifibrotic, Anti-inflammatory
DBLINKS     CAS: 1093951-85-9
ATOM        14
            1   C8x C    21.6993  -16.3269
            2   C8x C    21.6993  -14.9314
            3   C8y C    20.4434  -14.2337
            4   C8x C    19.2573  -14.9314
            5   N4y N    19.2573  -16.3269
            6   C8y C    20.4434  -17.0246
            7   C1a C    20.4434  -12.8383
            8   O5x O    20.4434  -18.4200
            9   C8y C    18.0712  -17.0246
            10  C8x C    16.8153  -16.3269
            11  C8x C    15.6291  -17.0246
            12  C8x C    15.6291  -18.4200
            13  C8x C    16.8153  -19.1177
            14  C8x C    18.0712  -18.4200
BOND        15
            1     3   7 1
            2     1   2 2
            3     6   8 2
            4     2   3 1
            5     5   9 1
            6     3   4 2
            7     4   5 1
            8     5   6 1
            9     6   1 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14   9 1
///
ENTRY       D12426                      Drug
NAME        Itolizumab (USAN/INN)
FORMULA     C6440H10020N1714O2023S44
EXACT_MASS  145144.1591
MOL_WEIGHT  145233.5968
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVKPGGSLKL SCAASGFKFS RYAMSWVRQA PGKRLEWVAT ISSGGSYIYY
            PDSVKGRFTI SRDNVKNTLY LQMSSLRSED TAMYYCARRD YDLDYFDSWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPELLGGP
            SVFLFPPKPK DTLMISRTPE VTCVVVDVSH EDPEVKFNWY VDGVEVHNAK TKPREEQYNS
            TYRVVSVLTV LHQDWLNGKE YKCKVSNKAL PAPIEKTISK AKGQPREPQV YTLPPSRDEL
            TKNQVSLTCL VKGFYPSDIA VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ
            QGNVFSCSVM HEALHNHYTQ KSLSLSPGK
            (Light chain)
            DIQMTQSPSS LSASVGDRVT ITCKASRDIR SYLTWYQQKP GKAPKTLIYY ATSLADGVPS
            RFSGSGSGQD YSLTISSLES DDTATYYCLQ HGESPFTLGS GTKLEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H146-H202, H222-L214, H228-H'228, H231-H'231, H263-H323, H369-H427, H'22-H'96, H'146-H'202, H'222-L'214, H'263-H'323, H'369-H'427, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Immunomodulator
COMMENT     Monoclonal antibody
            Treatment of autoimmune and inflammatory diseases
TARGET      CD6 (TP120) [HSA:923] [KO:K06456]
DBLINKS     CAS: 1116433-11-4
///
ENTRY       D12427                      Drug
NAME        Latozinemab (USAN/INN)
FORMULA     C6484H10078N1720O2037S42
EXACT_MASS  145974.616
MOL_WEIGHT  146064.4299
SEQUENCE    (Heavy chain)
            QVQLQESGPG LVKPSETLSL TCAVSGYSIS SGYYWGWIRQ PPGKGLEWIG TIYHSGSTYY
            NPSLKSRVTI SVDTSKNQFS LKLSSVTAAD TAVYYCARQG SIKQGYYGMD VWGQGTTVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPEAA
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPASIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            RWQQGNVFSC SVMHEALHNH YTQKSLSLSP GK
            (Light chain)
            DIVMTQSPLS LPVTPGEPAS ISCRSSQSLL RSTGYNYLDW YLQKPGQSPQ LLIYLGSNRA
            SGVPDRFSGS GSGTDFTLKI SRAEAEDVGV YYCMQQQEAP LTFGGGTKVE IKRTVAAPSV
            FIFPPSDEQL KSGTASVVCL LNNFYPREAK VQWKVDNALQ SGNSQESVTE QDSKDSTYSL
            SSTLTLSKAD YEKHKVYACE VTHQGLSSPV TKSFNRGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L219, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'219, H'266-H'326, H'372-H'430, L23-L93, L139-L199, L'23-L'93, L'139-L'199)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of dementia
TARGET      SORT1 [HSA:6272] [KO:K12388]
DBLINKS     CAS: 2376132-27-1
///
ENTRY       D12428                      Drug
NAME        Remternetug (USAN)
FORMULA     C6434H9910O2020N1710S42
EXACT_MASS  144793.3571
MOL_WEIGHT  144882.5042
SEQUENCE    (Heavy chain)
            EVQLLESGGG LVQPGGSLRL SCAASGFTFS SYPMSWVRQA PGKGLEWVSA ISGSGGSTYY
            ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYCAREG GSGSYYNGFD YWGQGTLVTV
            SSASTKGPSV FPLAPSSKST SGGTAALGCL VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ
            SSGLYSLSSV VTVPSSSLGT QTYICNVNHK PSNTKVDKKV EPKSCDKTHT CPPCPAPELL
            GGPSVFLFPP KPKDTLMISR TPEVTCVVVD VSHEDPEVKF NWYVDGVEVH NAKTKPREEQ
            YNSTYRVVSV LTVLHQDWLN GKEYKCKVSN KALPAPIEKT ISKAKGQPRE PQVYTLPPSR
            DELTKNQVSL TCLVKGFYPS DIAVEWESNG QPENNYKTTP PVLDSDGSFF LYSKLTVDKS
            	RWQQGNVFSC SVMHEALHNH YTQKSLSLSP G
            (Light chain)
            DIQMTQSPST LSASVGDRVT ITCRASQSLG NWLAWYQQKP GKAPKLLIYQ ASTLESGVPS
            RFSGSGSGTE FTLTISSLQP DDFATYYCQH YKGSFWTFGQ GTKVEIKRTV AAPSVFIFPP
            SDEQLKSGTA SVVCLLNNFY PREAKVQWKV DNALQSGNSQ ESVTEQDSKD STYSLSSTLT
            LSKADYEKHK VYACEVTHQG LSSPVTKSFN RGEC
            (Disulfide bridge: H22-H96, H149-H205, H225-L214, H231-H'231, H234-H'234, H266-H326, H372-H430, H'22-H'96, H'149-H'205, H'225-L'214, H'266-H'326, H'372-H'430, L23-L88, L134-L194, L'23-L'88, L'134-L'194)
  TYPE      Peptide
EFFICACY    Dementia therapeutic agent
COMMENT     Monoclonal antibody
            Treatment of Alzheimer's disease
TARGET      Amyloid beta [CPD:C16514 C16515]
DBLINKS     CAS: 2571940-41-3
///
ENTRY       D12429                      Drug
NAME        Surzebiclimab (USAN/INN)
FORMULA     C6428H9986N1716O2009S42
EXACT_MASS  144706.0262
MOL_WEIGHT  144795.0902
SEQUENCE    (Heavy chain)
            EVQLVESGGG LVQPGGSLRL SCAASGFTFS RYAMSWVRQA PGKGLEWVAA ISSGGSLYYP
            DSVKGRFTIS RDNAKNTLYL QMNSLRAEDT AVYYCARGRE ADGGYFDYWG QGTLVTVSSA
            STKGPSVFPL APSSKSTSGG TAALGCLVKD YFPEPVTVSW NSGALTSGVH TFPAVLQSSG
            LYSLSSVVTV PSSSLGTQTY ICNVNHKPSN TKVDKKVEPK SCDKTHTCPP CPAPPAAGPS
            VFLFPPKPKD TLMISRTPEV TCVVVDVSHE DPEVKFNWYV DGVEVHNAKT KPREEQYNST
            YRVVSVLTVL HQDWLNGKEY KCKVSNKALA APIEKTISKA KGQPREPQVY TLPPSRDELT
            KNQVSLTCLV KGFYPSDIAV EWESNGQPEN NYKTTPPVLD SDGSFFLYSK LTVDKSRWQQ
            GNVFSCSVMH EALHNHYTQK SLSLSPGK
            (Light chain)
            EIVLTQSPAT LSVSPGERAT LSCRASESVE YYGTSLMQWY QQKPGQAPRL LIYAASNVES
            GIPARFSGSG SGTEFTLTIS SLQSEDFAVY YCQQSLKVPL TFGGGTKVEI KRTVAAPSVF
            IFPPSDEQLK SGTASVVCLL NNFYPREAKV QWKVDNALQS GNSQESVTEQ DSKDSTYSLS
            STLTLSKADY EKHKVYACEV THQGLSSPVT KSFNRGEC
            (Disulfide bridge: H22-H95, H146-H202, H222-L218, H231-H'231, H262-H322, H368-H426, H'22-H'95, H'146-H'202, H'222-L'218, H'262-H'322, H'368-H'426, L23-L92, L138-L198, L'23-L'92, L'138-L'198)
  TYPE      Peptide
EFFICACY    Antineoplastic
COMMENT     Monoclonal antibody
TARGET      HAVCR2 [HSA:84868] [KO:K20414]
DBLINKS     CAS: 2342597-90-2
///
ENTRY       D12430                      Drug
NAME        Retatrutide (USAN)
FORMULA     C221H342N46O68
EXACT_MASS  4728.4718
MOL_WEIGHT  4731.3476
SEQUENCE    YXQGTFTSDY SILLDKKAQX AFIEYLLEGG PSSGAPPPS
  TYPE      Peptide
EFFICACY    Antidiabetic, Antiobesity
COMMENT     Glycemic control and obesity
TARGET      GCGR [HSA:2642] [KO:K04583]
            GIPR [HSA:2696] [KO:K04580]
            GLP1R [HSA:2740] [KO:K04581]
DBLINKS     CAS: 2381089-83-2
///
ENTRY       D12431                      Drug
NAME        Lutetium Lu177 edotreotide (USAN)
FORMULA     C65H89N14O18S2. Lu
EXACT_MASS  1594.5358
MOL_WEIGHT  1593.5822
EFFICACY    Antineoplastic
TARGET      SSTR2 [HSA:6752] [KO:K04218]
DBLINKS     CAS: 321835-55-6
ATOM        100
            1   C1y C    16.3963  -15.9058
            2   C5x C    16.3963  -17.2371
            3   N1x N    17.5174  -18.0079
            4   S3x S    18.7787  -15.9058
            5   C1x C    17.5174  -15.2051
            6   C1x C    21.0910  -15.9058
            7   S3x S    19.8998  -15.2051
            8   O5x O    22.3522  -18.0079
            9   O5x O    23.4733  -17.2371
            10  N1x N    23.4733  -15.9058
            11  C1y C    22.3522  -15.2051
            12  C5x C    24.6645  -18.0079
            13  N1x N    25.9258  -17.2371
            14  C1y C    25.9258  -15.9058
            15  C5x C    24.6645  -15.2051
            16  C5x C    22.3522  -19.3392
            17  N1x N    23.4733  -19.9699
            18  C1y C    24.6645  -19.3392
            19  N1x N    19.8998  -19.3392
            20  C1y C    21.0910  -19.9699
            21  C1y C    17.5174  -19.3392
            22  C5x C    18.7787  -19.9699
            23  C5a C    22.3522  -13.8738
            24  O5a O    23.4733  -13.1731
            25  N1b N    21.1610  -13.1731
            26  C1c C    21.1610  -11.7717
            27  C1b C    22.3522  -11.0710
            28  C1c C    19.9699  -11.0710
            29  O1a O    23.4733  -11.7717
            30  C1a C    18.8487  -11.7717
            31  O1a O    19.9699   -9.6696
            32  O5x O    24.6645  -13.8738
            33  C1c C    27.1170  -15.2051
            34  C1a C    28.2381  -15.9058
            35  O1a O    27.1170  -13.8738
            36  C1b C    25.8557  -19.9699
            37  C1b C    27.0469  -19.3392
            38  C1b C    28.1680  -19.9699
            39  C1b C    29.3592  -19.3392
            40  N1a N    30.4803  -19.9699
            41  C1b C    21.0910  -21.4413
            42  O5x O    18.7787  -21.4413
            43  C1b C    16.3963  -19.9699
            44  C8y C    16.3963  -21.4413
            45  C8x C    15.2051  -22.0720
            46  C8x C    15.2051  -23.4733
            47  C8y C    16.3963  -24.1740
            48  C8x C    17.5174  -23.4733
            49  C8x C    17.5174  -22.0720
            50  O1a O    16.3963  -25.5054
            51  O5x O    15.2051  -18.0079
            52  N1b N    15.2051  -15.2051
            53  C5a C    14.0139  -15.9058
            54  C1c C    12.8228  -15.2051
            55  O5a O    14.0139  -17.2371
            56  C1b C    11.7016  -15.9058
            57  C8y C    11.7016  -17.2371
            58  C8x C    10.4404  -18.0079
            59  C8x C    10.4404  -19.3392
            60  C8x C    11.7016  -19.9699
            61  C8x C    12.8228  -19.3392
            62  C8x C    12.8228  -18.0079
            63  C8y C    22.3522  -22.1420
            64  C8y C    22.8427  -23.5434
            65  C8y C    24.3142  -23.5434
            66  N4x N    24.7346  -22.0720
            67  C8x C    23.4733  -21.3012
            68  C8x C    22.1420  -24.7346
            69  C8x C    22.8427  -25.9959
            70  C8x C    24.3142  -25.9959
            71  C8x C    25.0149  -24.7346
            72  N1b N    12.8228  -13.8037
            73  C5a C    14.0840  -13.1030
            74  O5a O    15.2752  -13.8037
            75  C1b C    14.0840  -11.6316
            76  N1y N    12.8228  -10.9309
            77  C1x C    11.9118  -12.6826
            78  C1x C    10.6506  -12.6826
            79  N1y N    10.4404  -11.4214
            80  C1x C     9.1791  -10.9309
            81  C1x C     9.1791   -9.7397
            82  C1x C    14.7847  -10.1601
            83  C1x C    14.7847   -8.8288
            84  N1y N    13.5235   -8.4784
            85  C1x C    13.2432   -7.1471
            86  C1x C    12.0520   -7.1471
            87  N1y N    10.9309   -8.8288
            88  C1b C    14.7847   -7.7777
            89  C6a C    15.9759   -8.4784
            90  O6a O    17.2371   -7.7777 #-
            91  O6a O    15.9759   -9.8798
            92  C6a C     7.9879  -11.4214
            93  C1b C     9.2492  -12.1221
            94  O6a O     6.7968  -12.1221 #-
            95  O6a O     7.9879   -9.9499
            96  C1b C     9.7397   -8.1281
            97  C6a C     9.7397   -6.6566
            98  O6a O    10.9309   -5.9559 #-
            99  O6a O     8.5485   -5.9559
            100 Z   Lu   11.4912  -10.1602
BOND        104
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7    10  11 1
            8     6  11 1
            9     9  12 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   10  15 1
            14    8  16 2
            15   16  17 1
            16   17  18 1
            17   18  12 1
            18   19  20 1
            19   16  20 1
            20    3  21 1
            21   21  22 1
            22   19  22 1
            23   11  23 1
            24   23  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1 #Up
            28   26  28 1
            29   27  29 1
            30   28  30 1
            31   28  31 1 #Up
            32   15  32 2
            33   14  33 1
            34   33  34 1
            35   33  35 1
            36   18  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   20  41 1
            42   22  42 2
            43   21  43 1
            44   43  44 1
            45   44  45 2
            46   45  46 1
            47   46  47 2
            48   47  48 1
            49   48  49 2
            50   44  49 1
            51   47  50 1
            52    2  51 2
            53    1  52 1
            54   52  53 1
            55   53  54 1
            56   53  55 2
            57   54  56 1
            58   56  57 1
            59   57  58 2
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   57  62 1
            65   41  63 1
            66   63  64 1
            67   64  65 2
            68   65  66 1
            69   66  67 1
            70   63  67 2
            71   64  68 1
            72   68  69 2
            73   69  70 1
            74   70  71 2
            75   65  71 1
            76   54  72 1
            77   72  73 1
            78   73  74 2
            79   73  75 1
            80   75  76 1
            81   80  81 1
            82   81  87 1
            83   77  78 1
            84   82  83 1
            85   83  84 1
            86   78  79 1
            87   84  85 1
            88   85  86 1
            89   79  80 1
            90   86  87 1
            91   77  76 1
            92   82  76 1
            93   88  89 1
            94   88  84 1
            95   89  90 1
            96   89  91 2
            97   92  93 1
            98   93  79 1
            99   92  94 1
            100  92  95 2
            101  87  96 1
            102  96  97 1
            103  97  98 1
            104  97  99 2
///
ENTRY       D12432                      Drug
NAME        Zurletrectinib (USAN)
FORMULA     C19H19F2N7O2
EXACT_MASS  415.1568
MOL_WEIGHT  415.3967
EFFICACY    Antineoplastic, Tropomyosin receptor kinase inhibitor
COMMENT     Treatment of solid tumors
TARGET      NTRK [HSA:4914 4915 4916] [KO:K03176 K04360 K05101]
INTERACTION  
DBLINKS     CAS: 2403703-30-8
ATOM        30
            1   C8y C    17.8022  -14.0872
            2   N5x N    18.9170  -14.8536
            3   C8y C    20.1711  -14.2266
            4   N4y N    20.2407  -12.7634
            5   C8x C    19.0563  -11.9970
            6   C8x C    17.8022  -12.6937
            7   C8y C    21.4948  -14.7143
            8   C8x C    22.3310  -13.5996
            9   N5x N    21.5645  -12.4150
            10  N1y N    16.5481  -14.7143
            11  C1x C    15.6423  -13.5996
            12  C1y C    14.3881  -14.0872
            13  C1x C    14.4578  -15.4807
            14  C1y C    15.7816  -15.8291
            15  C8y C    14.4578  -19.2431
            16  C8x C    15.5726  -20.0095
            17  N5x N    16.8267  -19.3824
            18  C8y C    16.8964  -17.9890
            19  C8y C    15.7818  -17.2226
            20  C8x C    14.4578  -17.9193
            21  X   F    13.2037  -19.8701
            22  O2x O    18.1505  -17.3618
            23  C1y C    19.2653  -18.1283
            24  C1a C    19.2653  -19.4521
            25  X   F    13.2037  -13.3208
            26  N1x N    21.4948  -16.1119
            27  C5x C    22.6917  -17.0128
            28  C1x C    20.5165  -17.4696
            29  N1x N    21.6733  -18.1992
            30  O5x O    24.1099  -17.0680
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     8   9 2
            10    4   9 1
            11    1  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   19  14 1
            24   15  21 1
            25   18  22 1
            26   22  23 1
            27   23  24 1 #Down
            28   12  25 1 #Down
            29    7  26 1
            30   26  27 1
            31   23  28 1
            32   28  29 1
            33   27  29 1
            34   27  30 2
///
ENTRY       D12433                      Drug
NAME        Hypericin (USAN)
FORMULA     C30H16O8
EXACT_MASS  504.0845
MOL_WEIGHT  504.4432
SOURCE      Hypericum perforatum [TAX:65561]
REMARK      Same as: C07606
EFFICACY    Antineoplastic
COMMENT     Topical photodynamic therapy for cutaneous T- cell lymphoma (CTCL) lesions
DBLINKS     CAS: 1372719-41-9
ATOM        38
            1   C8x C     7.8400   -9.8000
            2   C8y C     7.8400  -11.2000
            3   C8y C     9.0524  -11.9000
            4   C8y C    10.2649  -11.2000
            5   C8y C    10.2649   -9.8000
            6   C8y C     9.0524   -9.1000
            7   C8y C    11.4773  -11.9000
            8   C8y C    12.6897  -11.2000
            9   C8y C    12.6897   -9.8000
            10  C5x C    11.4773   -9.1000
            11  C8y C    13.9022  -11.9000
            12  C8y C    15.1146  -11.2000
            13  C8x C    15.1146   -9.8000
            14  C8y C    13.9022   -9.1000
            15  C8y C    11.4773  -13.3000
            16  C8y C    12.6897  -14.0000
            17  C8y C    13.9022  -13.3000
            18  C8y C     9.0524  -13.3000
            19  C8y C    10.2649  -14.0000
            20  C8y C     7.8400  -14.0000
            21  C8x C     7.8400  -15.4000
            22  C8y C     9.0524  -16.1000
            23  C8y C    10.2649  -15.4000
            24  C5x C    11.4773  -16.1000
            25  C8y C    12.6897  -15.4000
            26  C8y C    13.9022  -16.1000
            27  C8x C    15.1146  -15.4000
            28  C8y C    15.1146  -14.0000
            29  C1a C     6.6276  -11.9000
            30  O1a O     9.0524   -7.7002
            31  O5x O    11.4773   -7.7000
            32  O1a O    13.9022   -7.7003
            33  O1a O    16.3311  -11.9023
            34  C1a C     6.6276  -13.3000
            35  O1a O     9.0524  -17.4998
            36  O5x O    11.4773  -17.5000
            37  O1a O    13.9022  -17.4997
            38  O1a O    16.3311  -13.2977
BOND        45
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    7  15 2
            18   15  16 1
            19   16  17 1
            20   17  11 1
            21    3  18 1
            22   18  19 1
            23   19  15 1
            24   18  20 2
            25   20  21 1
            26   21  22 2
            27   22  23 1
            28   19  23 2
            29   23  24 1
            30   24  25 1
            31   16  25 2
            32   25  26 1
            33   26  27 2
            34   27  28 1
            35   17  28 2
            36    2  29 1
            37    6  30 1
            38   10  31 2
            39   14  32 1
            40   12  33 1
            41   20  34 1
            42   22  35 1
            43   24  36 2
            44   26  37 1
            45   28  38 1
///
